ZINC00053161 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.2281 3.9655 -1.4312 C 0 0 0 0 0 0 -0.3612 2.7121 -0.9652 N 0 0 0 0 0 0 -0.6492 1.7531 -2.0295 C 0 0 0 0 0 0 -0.6203 2.4611 0.3460 C 0 0 0 0 0 0 -0.0550 3.2635 1.3644 C 0 0 0 0 0 0 -0.3241 3.0016 2.7204 C 0 0 0 0 0 0 -1.1637 1.9339 3.0848 C 0 0 0 0 0 0 -1.7430 1.1155 2.0859 C 0 0 0 0 0 0 -1.4630 1.3902 0.7314 C 0 0 0 0 0 0 -2.5777 0.0502 2.3460 O 0 0 0 0 0 0 -2.8790 -0.2549 3.7075 C 0 0 0 0 0 0 -3.8077 -1.4703 3.7654 C 0 0 0 0 0 0 -4.1685 -1.9314 4.8462 O 0 0 0 0 0 0 -4.2081 -1.9877 2.6000 N 0 0 0 0 0 0 -5.1379 -3.0463 2.5755 N 0 0 0 0 0 0 -5.3137 -3.9558 1.5921 C 0 0 0 0 0 0 -6.6015 -5.0026 1.6403 S 0 0 0 0 0 0 -4.3177 -3.8881 0.6676 N 0 0 0 0 0 0 -4.1804 -4.5923 -0.5581 C 0 0 0 0 0 0 -2.9125 -5.1186 -0.8834 C 0 0 0 0 0 0 -2.7104 -5.7792 -2.1110 C 0 0 0 0 0 0 -3.7713 -5.9034 -3.0284 C 0 0 0 0 0 0 -5.0332 -5.3606 -2.7195 C 0 0 0 0 0 0 -5.2361 -4.6994 -1.4928 C 0 0 0 0 0 0 1.3006 3.9797 -1.2331 H 0 0 0 0 0 0 0.0821 4.1141 -2.5018 H 0 0 0 0 0 0 -0.2270 4.8194 -0.9275 H 0 0 0 0 0 0 -1.7153 1.7470 -2.2595 H 0 0 0 0 0 0 -0.1087 1.9860 -2.9478 H 0 0 0 0 0 0 -0.3536 0.7453 -1.7346 H 0 0 0 0 0 0 0.6020 4.0855 1.1248 H 0 0 0 0 0 0 0.1190 3.6238 3.4840 H 0 0 0 0 0 0 -1.3445 1.7678 4.1360 H 0 0 0 0 0 0 -1.9225 0.7617 -0.0147 H 0 0 0 0 0 0 -1.9689 -0.4876 4.2624 H 0 0 0 0 0 0 -3.3770 0.5865 4.1916 H 0 0 0 0 0 0 -4.0365 -1.5647 1.6988 H 0 0 0 0 0 0 -5.7200 -3.0383 3.4060 H 0 0 0 0 0 0 -3.5028 -3.3739 0.9579 H 0 0 0 0 0 0 -2.0891 -5.0323 -0.1896 H 0 0 0 0 0 0 -1.7411 -6.1927 -2.3486 H 0 0 0 0 0 0 -3.6177 -6.4129 -3.9690 H 0 0 0 0 0 0 -5.8483 -5.4502 -3.4228 H 0 0 0 0 0 0 -6.2077 -4.2794 -1.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00053161 > -1.13161 > 7.78226e-05 > 1 > ZINC00053161-0 $$$$ ZINC00122323 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 8.3548 3.7119 0.2129 C 0 0 0 0 0 0 8.3148 2.2971 0.1091 O 0 0 0 0 0 0 7.0888 1.6787 -0.0242 C 0 0 0 0 0 0 5.8570 2.3784 -0.0493 C 0 0 0 0 0 0 4.6406 1.6844 -0.1853 C 0 0 0 0 0 0 4.6326 0.2761 -0.2884 C 0 0 0 0 0 0 5.8593 -0.4196 -0.2826 C 0 0 0 0 0 0 7.0898 0.2701 -0.1467 C 0 0 0 0 0 0 8.3174 -0.3590 -0.1249 O 0 0 0 0 0 0 8.3619 -1.7658 -0.3096 C 0 0 0 0 0 0 3.3493 -0.4857 -0.4467 C 0 0 0 0 0 0 3.3012 -1.5429 -1.0725 O 0 0 0 0 0 0 2.2939 0.0138 0.2031 N 0 0 0 0 0 0 1.0783 -0.6987 0.2096 N 0 0 0 0 0 0 -0.1686 -0.1848 0.2775 C 0 0 0 0 0 0 -1.4991 -1.1621 0.4284 S 0 0 0 0 0 0 -0.1664 1.1688 0.2071 N 0 0 0 0 0 0 -1.3533 2.0097 0.2830 C 0 0 0 0 0 0 -0.9758 3.4672 0.1160 C 0 0 0 0 0 0 -1.1801 4.3798 1.1715 C 0 0 0 0 0 0 -0.8102 5.7304 1.0189 C 0 0 0 0 0 0 -0.2351 6.1721 -0.1886 C 0 0 0 0 0 0 -0.0308 5.2633 -1.2448 C 0 0 0 0 0 0 -0.3998 3.9126 -1.0929 C 0 0 0 0 0 0 7.8208 4.0623 1.0970 H 0 0 0 0 0 0 9.3916 4.0349 0.3055 H 0 0 0 0 0 0 7.9398 4.1889 -0.6759 H 0 0 0 0 0 0 5.8203 3.4539 0.0286 H 0 0 0 0 0 0 3.7211 2.2500 -0.2214 H 0 0 0 0 0 0 5.8310 -1.4944 -0.3829 H 0 0 0 0 0 0 7.8392 -2.2899 0.4915 H 0 0 0 0 0 0 7.9370 -2.0561 -1.2715 H 0 0 0 0 0 0 9.4004 -2.0964 -0.2957 H 0 0 0 0 0 0 2.3205 0.7726 0.8660 H 0 0 0 0 0 0 1.2415 -1.6964 0.1238 H 0 0 0 0 0 0 0.7019 1.6422 0.0256 H 0 0 0 0 0 0 -2.0590 1.7334 -0.5024 H 0 0 0 0 0 0 -1.8573 1.8562 1.2387 H 0 0 0 0 0 0 -1.6204 4.0491 2.1016 H 0 0 0 0 0 0 -0.9702 6.4288 1.8278 H 0 0 0 0 0 0 0.0442 7.2094 -0.3061 H 0 0 0 0 0 0 0.4039 5.6042 -2.1736 H 0 0 0 0 0 0 -0.2481 3.2210 -1.9097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00122323 > -17.4576 > 0.000108508 > 1 > ZINC00122323-1 $$$$ ZINC00134341 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.1305 -1.9913 -1.3662 C 0 0 0 0 0 0 -4.9031 -2.6742 -1.1561 O 0 0 0 0 0 0 -3.7801 -1.9246 -0.8855 C 0 0 0 0 0 0 -2.5772 -2.6289 -0.6849 C 0 0 0 0 0 0 -1.3780 -1.9464 -0.4031 C 0 0 0 0 0 0 -1.3607 -0.5385 -0.3164 C 0 0 0 0 0 0 -2.5655 0.1732 -0.5167 C 0 0 0 0 0 0 -3.7645 -0.5109 -0.7986 C 0 0 0 0 0 0 -0.0931 0.1482 -0.0211 C 0 0 0 0 0 0 -0.0094 1.4280 0.0697 N 0 0 0 0 0 0 1.2205 1.9446 0.3469 N 0 0 0 0 0 0 1.5184 3.2603 0.4754 C 0 0 0 0 0 0 3.0850 3.7263 0.7778 S 0 0 0 0 0 0 0.4206 4.0425 0.2960 N 0 0 0 0 0 0 0.2910 5.4560 0.3240 C 0 0 0 0 0 0 0.8464 6.2520 1.3503 C 0 0 0 0 0 0 0.6458 7.6446 1.3520 C 0 0 0 0 0 0 -0.1250 8.2494 0.3406 C 0 0 0 0 0 0 -0.7101 7.4620 -0.6801 C 0 0 0 0 0 0 -0.5002 6.0644 -0.6715 C 0 0 0 0 0 0 -1.5410 8.0625 -1.7619 C 0 0 0 0 0 0 -2.0890 7.4007 -2.6454 O 0 0 0 0 0 0 -1.6347 9.4016 -1.6740 O 0 0 0 0 0 0 -2.3905 10.1080 -2.6417 C 0 0 0 0 0 0 -6.9166 -2.7186 -1.5687 H 0 0 0 0 0 0 -6.4269 -1.4232 -0.4834 H 0 0 0 0 0 0 -6.0722 -1.3216 -2.2253 H 0 0 0 0 0 0 -2.5781 -3.7074 -0.7489 H 0 0 0 0 0 0 -0.4723 -2.5165 -0.2547 H 0 0 0 0 0 0 -2.5812 1.2518 -0.4557 H 0 0 0 0 0 0 -4.6594 0.0742 -0.9442 H 0 0 0 0 0 0 0.7950 -0.4703 0.1221 H 0 0 0 0 0 0 1.9778 1.2842 0.4566 H 0 0 0 0 0 0 -0.3948 3.5269 -0.0007 H 0 0 0 0 0 0 1.4282 5.8024 2.1418 H 0 0 0 0 0 0 1.0838 8.2483 2.1334 H 0 0 0 0 0 0 -0.2638 9.3209 0.3634 H 0 0 0 0 0 0 -0.9427 5.4549 -1.4471 H 0 0 0 0 0 0 -2.3632 11.1762 -2.4276 H 0 0 0 0 0 0 -1.9852 9.9499 -3.6420 H 0 0 0 0 0 0 -3.4322 9.7844 -2.6331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00134341 > 7.4263 > 0.000168943 > 1 > ZINC00134341-2 $$$$ ZINC00134363 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.3523 8.3761 1.3386 C 0 0 0 0 0 0 0.8726 7.6835 1.1469 O 0 0 0 0 0 0 0.8218 6.3321 0.8867 C 0 0 0 0 0 0 2.0520 5.6727 0.7001 C 0 0 0 0 0 0 2.0983 4.2914 0.4294 C 0 0 0 0 0 0 0.9075 3.5406 0.3402 C 0 0 0 0 0 0 -0.3301 4.1978 0.5264 C 0 0 0 0 0 0 -0.3750 5.5798 0.7971 C 0 0 0 0 0 0 0.9861 2.0989 0.0562 C 0 0 0 0 0 0 -0.0598 1.3553 -0.0237 N 0 0 0 0 0 0 0.1452 0.0360 -0.2950 N 0 0 0 0 0 0 -0.8180 -0.9097 -0.4137 C 0 0 0 0 0 0 -0.3938 -2.4872 -0.7200 S 0 0 0 0 0 0 -2.0594 -0.3885 -0.2220 N 0 0 0 0 0 0 -3.3284 -1.0245 -0.2451 C 0 0 0 0 0 0 -3.7222 -1.8990 -1.2823 C 0 0 0 0 0 0 -5.0114 -2.4670 -1.2839 C 0 0 0 0 0 0 -5.9363 -2.1565 -0.2582 C 0 0 0 0 0 0 -5.5434 -1.2613 0.7625 C 0 0 0 0 0 0 -4.2539 -0.6942 0.7648 C 0 0 0 0 0 0 -7.3082 -2.7427 -0.2276 C 0 0 0 0 0 0 -8.1405 -2.4809 0.6429 O 0 0 0 0 0 0 -7.5452 -3.5850 -1.2494 O 0 0 0 0 0 0 -8.8073 -4.2211 -1.3441 C 0 0 0 0 0 0 -0.1440 9.4281 1.5330 H 0 0 0 0 0 0 -0.9832 8.3240 0.4502 H 0 0 0 0 0 0 -0.9014 7.9852 2.1963 H 0 0 0 0 0 0 2.9708 6.2373 0.7662 H 0 0 0 0 0 0 3.0586 3.8158 0.2913 H 0 0 0 0 0 0 -1.2576 3.6474 0.4623 H 0 0 0 0 0 0 -1.3424 6.0388 0.9317 H 0 0 0 0 0 0 1.9780 1.6661 -0.0881 H 0 0 0 0 0 0 1.1042 -0.2610 -0.4135 H 0 0 0 0 0 0 -2.0493 0.5764 0.0736 H 0 0 0 0 0 0 -3.0398 -2.1412 -2.0841 H 0 0 0 0 0 0 -5.2770 -3.1415 -2.0849 H 0 0 0 0 0 0 -6.2346 -1.0058 1.5536 H 0 0 0 0 0 0 -3.9776 -0.0130 1.5563 H 0 0 0 0 0 0 -8.8334 -4.8666 -2.2218 H 0 0 0 0 0 0 -8.9999 -4.8348 -0.4632 H 0 0 0 0 0 0 -9.6071 -3.4853 -1.4374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00134363 > 12.3537 > 7.41235e-05 > 1 > ZINC00134363-3 $$$$ ZINC00138631 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.7455 5.3681 1.2996 C 0 0 0 0 0 0 -2.6803 4.0226 0.8498 O 0 0 0 0 0 0 -1.4497 3.3996 0.7509 C 0 0 0 0 0 0 -0.2379 4.0767 1.0498 C 0 0 0 0 0 0 1.0032 3.4223 0.9532 C 0 0 0 0 0 0 1.0579 2.0770 0.5567 C 0 0 0 0 0 0 -0.1313 1.3907 0.2551 C 0 0 0 0 0 0 -1.3878 2.0331 0.3423 C 0 0 0 0 0 0 -2.5701 1.2109 -0.0007 C 0 0 0 0 0 0 -3.7583 1.6866 -0.1074 N 0 0 0 0 0 0 -4.7691 0.8258 -0.4087 N 0 0 0 0 0 0 -6.0771 1.1663 -0.5107 C 0 0 0 0 0 0 -7.2196 -0.0078 -0.7934 S 0 0 0 0 0 0 -6.2533 2.5023 -0.3228 N 0 0 0 0 0 0 -7.4341 3.2897 -0.2915 C 0 0 0 0 0 0 -8.4903 3.1374 -1.2174 C 0 0 0 0 0 0 -9.6118 3.9849 -1.1563 C 0 0 0 0 0 0 -9.6785 5.0022 -0.1848 C 0 0 0 0 0 0 -8.6154 5.1860 0.7316 C 0 0 0 0 0 0 -7.4964 4.3259 0.6622 C 0 0 0 0 0 0 -8.6389 6.2603 1.7640 C 0 0 0 0 0 0 -7.7103 6.4731 2.5463 O 0 0 0 0 0 0 -9.7768 6.9779 1.7530 O 0 0 0 0 0 0 -9.9406 8.0310 2.6861 C 0 0 0 0 0 0 -2.3370 5.4741 2.3054 H 0 0 0 0 0 0 -2.2223 6.0422 0.6202 H 0 0 0 0 0 0 -3.7887 5.6827 1.3349 H 0 0 0 0 0 0 -0.2290 5.1097 1.3604 H 0 0 0 0 0 0 1.9142 3.9551 1.1856 H 0 0 0 0 0 0 2.0105 1.5718 0.4828 H 0 0 0 0 0 0 -0.0674 0.3562 -0.0504 H 0 0 0 0 0 0 -2.4041 0.1462 -0.1727 H 0 0 0 0 0 0 -4.5245 -0.1474 -0.5254 H 0 0 0 0 0 0 -5.3995 2.9743 -0.0554 H 0 0 0 0 0 0 -8.4490 2.3765 -1.9827 H 0 0 0 0 0 0 -10.4203 3.8548 -1.8608 H 0 0 0 0 0 0 -10.5500 5.6407 -0.1594 H 0 0 0 0 0 0 -6.6787 4.4582 1.3572 H 0 0 0 0 0 0 -9.1672 8.7891 2.5560 H 0 0 0 0 0 0 -10.9112 8.5058 2.5442 H 0 0 0 0 0 0 -9.8909 7.6548 3.7088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00138631 > 16.9686 > 0.000100497 > 1 > ZINC00138631-4 $$$$ ZINC00287787 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.7372 -10.6866 0.3770 C 0 0 0 0 0 0 6.8675 -9.4375 0.5286 C 0 0 0 0 0 0 5.5577 -9.7478 0.0764 O 0 0 0 0 0 0 4.5976 -8.7611 0.1236 C 0 0 0 0 0 0 3.3093 -9.1046 -0.3301 C 0 0 0 0 0 0 2.2642 -8.1616 -0.3192 C 0 0 0 0 0 0 2.4938 -6.8536 0.1483 C 0 0 0 0 0 0 3.7811 -6.4996 0.6048 C 0 0 0 0 0 0 4.8259 -7.4442 0.5935 C 0 0 0 0 0 0 1.4784 -5.9730 0.1477 N 0 0 0 0 0 0 1.4742 -4.5856 0.5787 C 0 0 0 0 0 0 0.0976 -3.9419 0.4089 C 0 0 0 0 0 0 -0.8469 -4.6065 -0.0193 O 0 0 0 0 0 0 -0.0239 -2.6577 0.7521 N 0 0 0 0 0 0 -1.2965 -2.0527 0.7248 N 0 0 0 0 0 0 -1.5754 -0.7401 0.5695 C 0 0 0 0 0 0 -3.1180 -0.1764 0.8119 S 0 0 0 0 0 0 -0.4758 -0.0409 0.1786 N 0 0 0 0 0 0 -0.3192 1.3598 0.0046 C 0 0 0 0 0 0 0.3665 1.8152 -1.1413 C 0 0 0 0 0 0 0.5939 3.1920 -1.3334 C 0 0 0 0 0 0 0.1513 4.1211 -0.3724 C 0 0 0 0 0 0 -0.5141 3.6715 0.7840 C 0 0 0 0 0 0 -0.7416 2.2952 0.9774 C 0 0 0 0 0 0 7.3378 -11.5130 0.9652 H 0 0 0 0 0 0 7.7804 -11.0070 -0.6642 H 0 0 0 0 0 0 8.7566 -10.4968 0.7128 H 0 0 0 0 0 0 7.2908 -8.6222 -0.0603 H 0 0 0 0 0 0 6.8464 -9.1302 1.5754 H 0 0 0 0 0 0 3.1224 -10.1052 -0.6907 H 0 0 0 0 0 0 1.2872 -8.4555 -0.6735 H 0 0 0 0 0 0 3.9839 -5.5042 0.9684 H 0 0 0 0 0 0 5.7942 -7.1319 0.9514 H 0 0 0 0 0 0 0.5637 -6.2692 -0.1832 H 0 0 0 0 0 0 2.2058 -4.0234 -0.0032 H 0 0 0 0 0 0 1.7660 -4.5315 1.6284 H 0 0 0 0 0 0 0.6723 -2.0998 1.2231 H 0 0 0 0 0 0 -2.0271 -2.7388 0.8815 H 0 0 0 0 0 0 0.2791 -0.6032 -0.1769 H 0 0 0 0 0 0 0.7103 1.1151 -1.8886 H 0 0 0 0 0 0 1.1065 3.5363 -2.2198 H 0 0 0 0 0 0 0.3225 5.1777 -0.5211 H 0 0 0 0 0 0 -0.8519 4.3814 1.5250 H 0 0 0 0 0 0 -1.2456 1.9659 1.8747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00287787 > -22.9319 > 0.000143729 > 1 > ZINC00287787-5 $$$$ ZINC00443663 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.3986 11.4068 -10.0360 C 0 0 0 0 0 0 3.1353 11.7447 -9.2396 C 0 0 0 0 0 0 2.9933 10.8185 -8.1770 O 0 0 0 0 0 0 1.9404 10.9229 -7.3435 C 0 0 0 0 0 0 1.0780 11.7976 -7.4443 O 0 0 0 0 0 0 1.9277 9.8723 -6.2840 C 0 0 0 0 0 0 0.8723 9.8496 -5.3442 C 0 0 0 0 0 0 0.8284 8.8676 -4.3351 C 0 0 0 0 0 0 1.8315 7.8807 -4.2582 C 0 0 0 0 0 0 2.9032 7.9123 -5.1781 C 0 0 0 0 0 0 2.9459 8.8935 -6.1879 C 0 0 0 0 0 0 1.7731 6.9443 -3.1911 N 0 0 0 0 0 0 1.9172 5.5936 -3.2314 C 0 0 0 0 0 0 2.1123 4.6396 -4.5904 S 0 0 0 0 0 0 1.8511 5.1161 -1.9664 N 0 0 0 0 0 0 1.9605 3.7112 -1.5869 C 0 0 0 0 0 0 1.5614 3.5622 -0.1103 C 0 0 1 0 0 0 0.4981 3.7932 -0.0215 H 0 0 0 0 0 0 1.7965 2.1579 0.4186 C 0 0 0 0 0 0 0.7095 1.3796 0.8716 C 0 0 0 0 0 0 0.9246 0.0779 1.3650 C 0 0 0 0 0 0 2.2279 -0.4528 1.4094 C 0 0 0 0 0 0 3.3167 0.3189 0.9612 C 0 0 0 0 0 0 3.1028 1.6211 0.4685 C 0 0 0 0 0 0 2.2545 4.5308 0.6533 O 0 0 0 0 0 0 4.3413 10.4009 -10.4526 H 0 0 0 0 0 0 4.5340 12.1042 -10.8626 H 0 0 0 0 0 0 5.2858 11.4596 -9.4045 H 0 0 0 0 0 0 2.2588 11.7019 -9.8879 H 0 0 0 0 0 0 3.2006 12.7584 -8.8413 H 0 0 0 0 0 0 0.0862 10.5900 -5.3961 H 0 0 0 0 0 0 0.0100 8.8722 -3.6300 H 0 0 0 0 0 0 3.6969 7.1815 -5.1183 H 0 0 0 0 0 0 3.7715 8.8817 -6.8847 H 0 0 0 0 0 0 1.4939 7.3400 -2.3089 H 0 0 0 0 0 0 1.7876 5.7466 -1.1790 H 0 0 0 0 0 0 2.9871 3.3835 -1.7537 H 0 0 0 0 0 0 1.3160 3.0858 -2.2071 H 0 0 0 0 0 0 -0.2953 1.7764 0.8456 H 0 0 0 0 0 0 0.0891 -0.5140 1.7104 H 0 0 0 0 0 0 2.3920 -1.4518 1.7873 H 0 0 0 0 0 0 4.3165 -0.0900 0.9945 H 0 0 0 0 0 0 3.9479 2.1988 0.1237 H 0 0 0 0 0 0 3.1214 4.1932 0.8240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00443663 > 17_R_25_16_19_18 > -3.68942 > 9.32317e-05 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC00443663-6 $$$$ ZINC00443664 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.7417 -2.0359 -1.9812 C 0 0 0 0 0 0 1.0706 -1.1230 -0.7968 C 0 0 0 0 0 0 0.0801 -0.1149 -0.6964 O 0 0 0 0 0 0 0.1726 0.8083 0.2807 C 0 0 0 0 0 0 1.0801 0.8257 1.1140 O 0 0 0 0 0 0 -0.9390 1.8034 0.2498 C 0 0 0 0 0 0 -1.9803 1.7349 -0.7071 C 0 0 0 0 0 0 -3.0142 2.6922 -0.7112 C 0 0 0 0 0 0 -3.0160 3.7433 0.2276 C 0 0 0 0 0 0 -1.9928 3.8039 1.1994 C 0 0 0 0 0 0 -0.9600 2.8463 1.2035 C 0 0 0 0 0 0 -4.1073 4.6527 0.2195 N 0 0 0 0 0 0 -4.0834 6.0109 0.2489 C 0 0 0 0 0 0 -2.7336 6.9958 0.1981 S 0 0 0 0 0 0 -5.3581 6.4636 0.3009 N 0 0 0 0 0 0 -5.7546 7.8672 0.3471 C 0 0 0 0 0 0 -7.2723 7.9632 0.1253 C 0 0 2 0 0 0 -7.4859 7.6478 -0.8978 H 0 0 0 0 0 0 -7.8017 9.3740 0.3164 C 0 0 0 0 0 0 -7.7023 10.0118 1.5735 C 0 0 0 0 0 0 -8.1960 11.3196 1.7469 C 0 0 0 0 0 0 -8.7941 11.9961 0.6669 C 0 0 0 0 0 0 -8.8988 11.3646 -0.5871 C 0 0 0 0 0 0 -8.4046 10.0571 -0.7618 C 0 0 0 0 0 0 -7.9213 7.0413 0.9802 O 0 0 0 0 0 0 0.7189 -1.4732 -2.9148 H 0 0 0 0 0 0 1.4892 -2.8227 -2.0830 H 0 0 0 0 0 0 -0.2302 -2.5123 -1.8509 H 0 0 0 0 0 0 2.0517 -0.6659 -0.9347 H 0 0 0 0 0 0 1.1048 -1.7021 0.1273 H 0 0 0 0 0 0 -1.9982 0.9488 -1.4481 H 0 0 0 0 0 0 -3.7981 2.6195 -1.4507 H 0 0 0 0 0 0 -1.9907 4.5870 1.9441 H 0 0 0 0 0 0 -0.1787 2.9179 1.9474 H 0 0 0 0 0 0 -5.0062 4.2210 0.0835 H 0 0 0 0 0 0 -6.1319 5.8189 0.3864 H 0 0 0 0 0 0 -5.4702 8.2784 1.3162 H 0 0 0 0 0 0 -5.2335 8.4475 -0.4164 H 0 0 0 0 0 0 -7.2416 9.5078 2.4105 H 0 0 0 0 0 0 -8.1148 11.8059 2.7086 H 0 0 0 0 0 0 -9.1726 12.9995 0.7999 H 0 0 0 0 0 0 -9.3592 11.8836 -1.4156 H 0 0 0 0 0 0 -8.4937 9.5825 -1.7285 H 0 0 0 0 0 0 -7.9881 7.4421 1.8344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00443664 > 17_S_25_16_19_18 > -3.42147 > 8.38728e-05 > 1 > 17_S_25_16_19_18 > 17_S_25_16_19_18 > ZINC00443664-7 $$$$ ZINC00478797 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.1300 0.9396 -0.0341 C 0 0 0 0 0 0 -0.7593 1.5387 1.2243 C 0 0 0 0 0 0 -2.1167 1.1280 1.2755 O 0 0 0 0 0 0 -2.8611 1.4390 2.3945 C 0 0 0 0 0 0 -2.4249 2.3243 3.4121 C 0 0 0 0 0 0 -3.2475 2.6162 4.5223 C 0 0 0 0 0 0 -4.5254 2.0200 4.6100 C 0 0 0 0 0 0 -4.9681 1.1408 3.6051 C 0 0 0 0 0 0 -4.1355 0.8367 2.5102 C 0 0 0 0 0 0 -4.5955 -0.0074 1.5316 O 0 0 0 0 0 0 -4.1388 -1.2819 1.4799 C 0 0 0 0 0 0 -3.3879 -1.7812 2.3224 O 0 0 0 0 0 0 -4.6559 -2.0342 0.2986 C 0 0 0 0 0 0 -5.4955 -1.4281 -0.6685 C 0 0 0 0 0 0 -5.9653 -2.1677 -1.7720 C 0 0 0 0 0 0 -5.6023 -3.5191 -1.9223 C 0 0 0 0 0 0 -4.7677 -4.1313 -0.9689 C 0 0 0 0 0 0 -4.2974 -3.3924 0.1345 C 0 0 0 0 0 0 -2.7537 3.5404 5.5559 C 0 0 0 0 0 0 -3.4517 3.8565 6.5883 N 0 0 0 0 0 0 -2.8794 4.7237 7.4683 N 0 0 0 0 0 0 -3.4543 5.1718 8.6079 C 0 0 0 0 0 0 -2.7305 6.2285 9.6443 S 0 0 0 0 0 0 -4.6809 4.6687 8.8158 N 0 0 0 0 0 0 -0.1816 -0.1494 -0.0137 H 0 0 0 0 0 0 0.9185 1.2244 -0.1218 H 0 0 0 0 0 0 -0.6477 1.2817 -0.9305 H 0 0 0 0 0 0 -0.2191 1.1896 2.1059 H 0 0 0 0 0 0 -0.6920 2.6269 1.1870 H 0 0 0 0 0 0 -1.4566 2.7963 3.3506 H 0 0 0 0 0 0 -5.1760 2.2317 5.4464 H 0 0 0 0 0 0 -5.9469 0.6899 3.6776 H 0 0 0 0 0 0 -5.7870 -0.3914 -0.5791 H 0 0 0 0 0 0 -6.6046 -1.6966 -2.5048 H 0 0 0 0 0 0 -5.9626 -4.0855 -2.7690 H 0 0 0 0 0 0 -4.4868 -5.1685 -1.0829 H 0 0 0 0 0 0 -3.6561 -3.8751 0.8591 H 0 0 0 0 0 0 -1.7556 3.9620 5.4219 H 0 0 0 0 0 0 -1.9506 5.0576 7.2453 H 0 0 0 0 0 0 -5.0473 4.0256 8.1311 H 0 0 0 0 0 0 -5.1886 4.9437 9.6418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00478797 > -10.7677 > 4.9322e-05 > 1 > ZINC00478797-8 $$$$ ZINC00540456 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.9357 4.8343 2.6701 C 0 0 0 0 0 0 -0.8862 3.9537 1.5611 O 0 0 0 0 0 0 -1.7842 2.9633 1.4779 C 0 0 0 0 0 0 -2.6684 2.7383 2.3059 O 0 0 0 0 0 0 -1.5853 2.1109 0.2203 C 0 0 0 0 0 0 -2.6557 1.0512 0.0089 C 0 0 0 0 0 0 -2.5356 -0.2136 0.6218 C 0 0 0 0 0 0 -3.5237 -1.1959 0.4190 C 0 0 0 0 0 0 -4.6305 -0.9310 -0.4137 C 0 0 0 0 0 0 -4.7574 0.3416 -1.0151 C 0 0 0 0 0 0 -3.7700 1.3242 -0.8114 C 0 0 0 0 0 0 -5.6297 -1.9317 -0.5386 N 0 0 0 0 0 0 -6.2668 -2.3734 -1.6564 C 0 0 0 0 0 0 -5.9409 -1.9967 -3.2398 S 0 0 0 0 0 0 -7.2466 -3.2516 -1.3521 N 0 0 0 0 0 0 -7.7779 -3.5270 -0.0765 N 0 0 0 0 0 0 -8.3991 -4.6904 0.1396 C 0 0 0 0 0 0 -8.4687 -5.5713 -0.7156 O 0 0 0 0 0 0 -9.0970 -4.8211 1.4626 C 0 0 0 0 0 0 -8.5716 -4.2206 2.6322 C 0 0 0 0 0 0 -9.2360 -4.3651 3.8664 C 0 0 0 0 0 0 -10.4233 -5.1172 3.9447 C 0 0 0 0 0 0 -10.9431 -5.7320 2.7901 C 0 0 0 0 0 0 -10.2794 -5.5883 1.5560 C 0 0 0 0 0 0 -0.7975 4.2898 3.6052 H 0 0 0 0 0 0 -0.1447 5.5798 2.5894 H 0 0 0 0 0 0 -1.8932 5.3555 2.7099 H 0 0 0 0 0 0 -1.5567 2.7704 -0.6469 H 0 0 0 0 0 0 -0.6106 1.6271 0.2795 H 0 0 0 0 0 0 -1.6888 -0.4319 1.2562 H 0 0 0 0 0 0 -3.4174 -2.1566 0.9009 H 0 0 0 0 0 0 -5.6110 0.5739 -1.6355 H 0 0 0 0 0 0 -3.8777 2.2895 -1.2843 H 0 0 0 0 0 0 -5.7875 -2.4816 0.2888 H 0 0 0 0 0 0 -7.7402 -3.7722 -2.0695 H 0 0 0 0 0 0 -7.8539 -2.7114 0.5118 H 0 0 0 0 0 0 -7.6517 -3.6556 2.6009 H 0 0 0 0 0 0 -8.8320 -3.9049 4.7570 H 0 0 0 0 0 0 -10.9313 -5.2304 4.8919 H 0 0 0 0 0 0 -11.8491 -6.3182 2.8505 H 0 0 0 0 0 0 -10.6803 -6.0701 0.6744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00540456 > -5.07916 > 8.27958e-05 > 1 > ZINC00540456-9 $$$$ ZINC00543398 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.4544 -6.2552 -9.8579 C 0 0 0 0 0 0 -9.6210 -5.1147 -10.0036 O 0 0 0 0 0 0 -8.8228 -4.7514 -8.9418 C 0 0 0 0 0 0 -8.0135 -3.6118 -9.1143 C 0 0 0 0 0 0 -7.1647 -3.1649 -8.0833 C 0 0 0 0 0 0 -7.1092 -3.8593 -6.8543 C 0 0 0 0 0 0 -7.9219 -5.0007 -6.6735 C 0 0 0 0 0 0 -8.7706 -5.4446 -7.7073 C 0 0 0 0 0 0 -6.2164 -3.3888 -5.7636 C 0 0 0 0 0 0 -5.5794 -2.2930 -5.7839 N 0 0 0 0 0 0 -4.7953 -2.1763 -4.6113 O 0 0 0 0 0 0 -4.6427 -3.4805 -4.0693 C 0 0 2 0 0 0 -3.7763 -3.9498 -4.5413 H 0 0 0 0 0 0 -5.9138 -4.1641 -4.5247 C 0 0 0 0 0 0 -4.4546 -3.4076 -2.5514 C 0 0 0 0 0 0 -3.3494 -2.5035 -2.2558 N 0 0 0 0 0 0 -2.6631 -2.4648 -1.0898 C 0 0 0 0 0 0 -2.9256 -3.4669 0.2204 S 0 0 0 0 0 0 -1.7339 -1.4826 -1.1553 N 0 0 0 0 0 0 -0.8016 -1.1485 -0.0844 C 0 0 0 0 0 0 -0.0284 0.0809 -0.4227 C 0 0 0 0 0 0 -0.3864 1.3301 -0.8500 C 0 0 0 0 0 0 0.8240 2.0584 -1.0184 C 0 0 0 0 0 0 1.8307 1.1973 -0.6852 C 0 0 0 0 0 0 1.3263 -0.0137 -0.3230 O 0 0 0 0 0 0 -11.1727 -6.1234 -9.0476 H 0 0 0 0 0 0 -11.0199 -6.4070 -10.7773 H 0 0 0 0 0 0 -9.8679 -7.1575 -9.6793 H 0 0 0 0 0 0 -8.0466 -3.0736 -10.0505 H 0 0 0 0 0 0 -6.5567 -2.2858 -8.2453 H 0 0 0 0 0 0 -7.9108 -5.5470 -5.7421 H 0 0 0 0 0 0 -9.3748 -6.3205 -7.5275 H 0 0 0 0 0 0 -5.7615 -5.2237 -4.7287 H 0 0 0 0 0 0 -6.7310 -4.0389 -3.8140 H 0 0 0 0 0 0 -4.2673 -4.4084 -2.1595 H 0 0 0 0 0 0 -5.3549 -3.0271 -2.0674 H 0 0 0 0 0 0 -3.1495 -1.8324 -2.9837 H 0 0 0 0 0 0 -1.6450 -0.9363 -1.9969 H 0 0 0 0 0 0 -0.1232 -1.9869 0.0816 H 0 0 0 0 0 0 -1.3457 -0.9874 0.8474 H 0 0 0 0 0 0 -1.3962 1.6773 -1.0149 H 0 0 0 0 0 0 0.9443 3.0826 -1.3410 H 0 0 0 0 0 0 2.9080 1.2769 -0.6510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC00543398 > 12_R_11_15_14_13 > -9.53419 > 9.41057e-05 > 1 > 12_R_11_15_14_13 > 12_R_11_15_14_13 > ZINC00543398-10 $$$$ ZINC00563602 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.0336 2.6929 2.0826 C 0 0 0 0 0 0 -1.1452 2.8564 1.3315 C 0 0 0 0 0 0 -1.6700 1.7783 0.5924 C 0 0 0 0 0 0 -1.0196 0.5200 0.6034 C 0 0 0 0 0 0 0.1674 0.3695 1.3528 C 0 0 0 0 0 0 0.6906 1.4485 2.0913 C 0 0 0 0 0 0 -1.4733 -0.6138 -0.1241 N 0 0 0 0 0 0 -2.6608 -0.8516 -0.7079 C 0 0 0 0 0 0 -3.6129 -0.0765 -0.7046 O 0 0 0 0 0 0 -2.8080 -2.2006 -1.4176 C 0 0 0 0 0 0 -1.5950 -3.4698 -0.9041 S 0 0 0 0 0 0 -2.0850 -4.8546 -1.9886 C 0 0 0 0 0 0 -3.4198 -5.5089 -1.6247 C 0 0 0 0 0 0 -4.0958 -6.0084 -2.5192 O 0 0 0 0 0 0 -3.7484 -5.4772 -0.3226 N 0 0 0 0 0 0 -4.8981 -5.9744 0.3335 C 0 0 0 0 0 0 -5.8604 -6.6981 -0.2649 N 0 0 0 0 0 0 -6.8457 -7.0292 0.6595 C 0 0 0 0 0 0 -6.6381 -6.5842 1.9099 C 0 0 0 0 0 0 -5.1664 -5.6824 2.0662 S 0 0 0 0 0 0 -7.7038 -6.9520 2.8602 C 0 0 0 0 0 0 -8.7279 -7.6859 1.9413 C 0 0 0 0 0 0 -8.1052 -7.7946 0.5134 C 0 0 0 0 0 0 0.4338 3.5219 2.6486 H 0 0 0 0 0 0 -1.6502 3.8113 1.3184 H 0 0 0 0 0 0 -2.5699 1.9462 0.0203 H 0 0 0 0 0 0 0.6868 -0.5775 1.3726 H 0 0 0 0 0 0 1.5972 1.3216 2.6649 H 0 0 0 0 0 0 -0.8345 -1.3939 -0.1779 H 0 0 0 0 0 0 -3.8187 -2.5709 -1.2409 H 0 0 0 0 0 0 -2.7181 -2.0307 -2.4909 H 0 0 0 0 0 0 -2.1229 -4.5083 -3.0222 H 0 0 0 0 0 0 -1.3132 -5.6234 -1.9457 H 0 0 0 0 0 0 -3.0872 -4.9961 0.2668 H 0 0 0 0 0 0 -7.3166 -7.6113 3.6377 H 0 0 0 0 0 0 -8.1372 -6.0701 3.3331 H 0 0 0 0 0 0 -8.9911 -8.6668 2.3381 H 0 0 0 0 0 0 -9.6499 -7.1057 1.8902 H 0 0 0 0 0 0 -7.9035 -8.8312 0.2425 H 0 0 0 0 0 0 -8.7542 -7.3611 -0.2480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00563602 > 14.2742 > 0.000120699 > 1 > ZINC00563602-11 $$$$ ZINC00577062 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7648 3.4638 -1.1693 C 0 0 0 0 0 0 -1.4552 3.9758 -0.9728 O 0 0 0 0 0 0 -0.8035 3.4082 0.1153 C 0 0 2 0 0 0 -1.4032 3.5685 1.0154 H 0 0 0 0 0 0 0.5681 4.0949 0.2385 C 0 0 0 0 0 0 1.3559 3.4846 1.4099 C 0 0 2 0 0 0 2.3800 3.8594 1.3833 H 0 0 0 0 0 0 1.3884 1.9551 1.2846 C 0 0 0 0 0 0 -0.0237 1.3883 1.0483 C 0 0 1 0 0 0 -0.6425 1.5741 1.9285 H 0 0 0 0 0 0 -0.5902 2.0437 -0.0848 O 0 0 0 0 0 0 -0.0086 -0.1205 0.7773 C 0 0 0 0 0 0 -1.6898 -0.7908 0.6163 S 0 0 0 0 0 0 -1.2808 -2.4674 0.2938 C 0 0 0 0 0 0 -2.2093 -3.3763 0.0077 N 0 0 0 0 0 0 -3.1968 -3.2011 -0.0768 H 0 0 0 0 0 0 -1.5793 -4.5867 -0.1992 C 0 0 0 0 0 0 -0.2308 -4.3579 -0.0053 C 0 0 0 0 0 0 -0.0621 -2.9988 0.3014 N 0 0 0 0 0 0 0.9199 -5.2706 -0.0619 C 0 0 0 0 0 0 0.7714 -6.6509 0.1958 C 0 0 0 0 0 0 1.8809 -7.5178 0.1330 C 0 0 0 0 0 0 3.1547 -7.0092 -0.1861 C 0 0 0 0 0 0 3.3158 -5.6335 -0.4399 C 0 0 0 0 0 0 2.2025 -4.7711 -0.3765 C 0 0 0 0 0 0 -2.3447 -5.7668 -0.5688 C 0 0 0 0 0 0 -1.9952 -6.5124 -1.7146 C 0 0 0 0 0 0 -2.7337 -7.6558 -2.0755 C 0 0 0 0 0 0 -3.8312 -8.0608 -1.2926 C 0 0 0 0 0 0 -4.1891 -7.3198 -0.1505 C 0 0 0 0 0 0 -3.4494 -6.1762 0.2081 C 0 0 0 0 0 0 0.8060 3.8690 2.6583 O 0 0 0 0 0 0 -3.2268 3.9623 -2.0212 H 0 0 0 0 0 0 -2.7487 2.3934 -1.3798 H 0 0 0 0 0 0 -3.3954 3.6377 -0.2966 H 0 0 0 0 0 0 0.4238 5.1681 0.3642 H 0 0 0 0 0 0 1.1047 3.9460 -0.6996 H 0 0 0 0 0 0 1.8390 1.5073 2.1712 H 0 0 0 0 0 0 2.0248 1.6810 0.4422 H 0 0 0 0 0 0 0.5490 -0.3351 -0.1349 H 0 0 0 0 0 0 0.4940 -0.6414 1.5930 H 0 0 0 0 0 0 -0.2006 -7.0478 0.4480 H 0 0 0 0 0 0 1.7511 -8.5719 0.3317 H 0 0 0 0 0 0 4.0070 -7.6729 -0.2339 H 0 0 0 0 0 0 4.2907 -5.2366 -0.6830 H 0 0 0 0 0 0 2.3252 -3.7161 -0.5714 H 0 0 0 0 0 0 -1.1587 -6.2031 -2.3251 H 0 0 0 0 0 0 -2.4601 -8.2196 -2.9555 H 0 0 0 0 0 0 -4.3992 -8.9370 -1.5691 H 0 0 0 0 0 0 -5.0310 -7.6289 0.4518 H 0 0 0 0 0 0 -3.7275 -5.6190 1.0913 H 0 0 0 0 0 0 0.9482 4.7958 2.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00577062 > 3_S_11_2_5_4 > 6_S_32_5_8_7 > 9_R_11_12_8_10 > -0.8288 > 7.81448e-05 > 1 > 3_S_11_2_5_4 > 6_S_32_5_8_7 > 9_R_11_12_8_10 > 3_S_11_2_5_4 > 6_S_32_5_8_7 > 9_R_11_12_8_10 > ZINC00577062-12 $$$$ ZINC00584948 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.9524 3.8414 -0.0877 C 0 0 0 0 0 0 1.6429 3.2910 -0.0822 O 0 0 0 0 0 0 1.5140 1.9206 -0.0273 C 0 0 0 0 0 0 0.2050 1.4030 -0.0267 C 0 0 0 0 0 0 -0.0254 0.0151 0.0273 C 0 0 0 0 0 0 1.0625 -0.8902 0.0812 C 0 0 0 0 0 0 2.3761 -0.3722 0.0825 C 0 0 0 0 0 0 2.6021 1.0167 0.0284 C 0 0 0 0 0 0 3.7315 -1.4422 0.1484 Cl 0 0 0 0 0 0 0.9203 -2.2599 0.1382 O 0 0 0 0 0 0 -0.3811 -2.8178 0.0244 C 0 0 0 0 0 0 -0.2339 -4.3468 0.0193 C 0 0 1 0 0 0 0.4710 -4.6410 0.7996 H 0 0 0 0 0 0 -1.5204 -5.1551 0.1845 C 0 0 2 0 0 0 -1.8883 -5.1586 1.2119 H 0 0 0 0 0 0 -1.0874 -6.5406 -0.2876 C 0 0 2 0 0 0 -0.7316 -7.1429 0.5504 H 0 0 0 0 0 0 0.0513 -6.2500 -1.2852 C 0 0 1 0 0 0 -0.2381 -6.5232 -2.3013 H 0 0 0 0 0 0 0.2252 -4.8353 -1.2352 O 0 0 0 0 0 0 1.3780 -6.9396 -0.9265 C 0 0 0 0 0 0 2.4994 -6.6134 -1.9255 C 0 0 0 0 0 0 3.7568 -7.2222 -1.5356 N 0 0 0 0 0 0 4.7968 -6.6215 -0.9221 C 0 0 0 0 0 0 5.8619 -7.3710 -0.6510 N 0 0 0 0 0 0 5.4711 -8.5985 -1.1528 C 0 0 0 0 0 0 4.1595 -8.5403 -1.7148 C 0 0 0 0 0 0 3.5505 -9.6731 -2.2863 C 0 0 0 0 0 0 4.2537 -10.8947 -2.3033 C 0 0 0 0 0 0 5.5506 -10.9728 -1.7526 C 0 0 0 0 0 0 6.1547 -9.8319 -1.1812 C 0 0 0 0 0 0 -2.2020 -7.1560 -0.8938 O 0 0 0 0 0 0 -2.5239 -4.6506 -0.6920 O 0 0 0 0 0 0 3.4969 3.5847 0.8220 H 0 0 0 0 0 0 3.5216 3.5081 -0.9566 H 0 0 0 0 0 0 2.8856 4.9283 -0.1354 H 0 0 0 0 0 0 -0.6336 2.0832 -0.0677 H 0 0 0 0 0 0 -1.0485 -0.3272 0.0282 H 0 0 0 0 0 0 3.6243 1.3606 0.0308 H 0 0 0 0 0 0 -0.9835 -2.5119 0.8810 H 0 0 0 0 0 0 -0.8789 -2.4787 -0.8854 H 0 0 0 0 0 0 1.6881 -6.6486 0.0776 H 0 0 0 0 0 0 1.2209 -8.0189 -0.8976 H 0 0 0 0 0 0 2.2377 -6.9633 -2.9250 H 0 0 0 0 0 0 2.6422 -5.5338 -1.9985 H 0 0 0 0 0 0 4.7692 -5.5738 -0.6548 H 0 0 0 0 0 0 2.5585 -9.6036 -2.7050 H 0 0 0 0 0 0 3.7999 -11.7751 -2.7393 H 0 0 0 0 0 0 6.0860 -11.9125 -1.7685 H 0 0 0 0 0 0 7.1462 -9.8863 -0.7593 H 0 0 0 0 0 0 -2.8293 -6.4429 -0.9949 H 0 0 0 0 0 0 -2.0926 -4.4993 -1.5258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC00584948 > 12_S_20_14_11_13 > 14_R_33_16_12_15 > 16_S_32_14_18_17 > 18_S_20_16_21_19 > 42.4724 > 8.18901e-05 > 1 > 12_S_20_14_11_13 > 14_R_33_16_12_15 > 16_S_32_14_18_17 > 18_S_20_16_21_19 > 12_S_20_14_11_13 > 14_R_33_16_12_15 > 16_S_32_14_18_17 > 18_S_20_16_21_19 > ZINC00584948-13 $$$$ ZINC00587696 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.1841 3.9834 8.3192 C 0 0 0 0 0 0 -8.2694 3.8102 7.1179 C 0 0 0 0 0 0 -6.9017 3.5444 7.3321 C 0 0 0 0 0 0 -6.0247 3.3767 6.2457 C 0 0 0 0 0 0 -6.5049 3.4873 4.9207 C 0 0 0 0 0 0 -7.8749 3.7467 4.7084 C 0 0 0 0 0 0 -8.7694 3.9005 5.7962 C 0 0 0 0 0 0 -10.1532 4.1865 5.6208 N 0 0 0 0 0 0 -10.9352 3.9645 4.5485 C 0 0 0 0 0 0 -10.5811 3.3573 3.5400 O 0 0 0 0 0 0 -12.3614 4.4105 4.6828 C 0 0 0 0 0 0 -13.3991 3.6654 4.0899 C 0 0 0 0 0 0 -14.7235 4.1227 4.2147 C 0 0 0 0 0 0 -14.9666 5.3165 4.9142 C 0 0 0 0 0 0 -13.9782 6.0446 5.4686 N 0 0 0 0 0 0 -12.7105 5.6082 5.3385 C 0 0 0 0 0 0 -16.5895 5.8742 5.0732 Cl 0 0 0 0 0 0 -5.6890 3.3194 3.7684 N 0 0 0 0 0 0 -4.3504 3.3389 3.6558 C 0 0 0 0 0 0 -3.5700 3.6245 4.5621 O 0 0 0 0 0 0 -3.8431 3.0866 2.2666 C 0 0 0 0 0 0 -4.4708 2.1454 1.4197 C 0 0 0 0 0 0 -3.9692 1.9215 0.1249 C 0 0 0 0 0 0 -2.8376 2.6262 -0.3268 C 0 0 0 0 0 0 -2.1806 3.5598 0.5095 C 0 0 0 0 0 0 -2.6974 3.7728 1.8093 C 0 0 0 0 0 0 -1.0826 4.2331 0.0760 N 0 0 0 0 0 0 -0.6945 4.2989 -1.3308 C 0 0 0 0 0 0 -0.1835 4.9446 0.9820 C 0 0 0 0 0 0 -10.0037 3.2650 8.2839 H 0 0 0 0 0 0 -8.6456 3.8241 9.2540 H 0 0 0 0 0 0 -9.5989 4.9914 8.3426 H 0 0 0 0 0 0 -6.5103 3.4629 8.3359 H 0 0 0 0 0 0 -4.9874 3.1609 6.4556 H 0 0 0 0 0 0 -8.2292 3.8391 3.6929 H 0 0 0 0 0 0 -10.6142 4.5550 6.4353 H 0 0 0 0 0 0 -13.1866 2.7525 3.5512 H 0 0 0 0 0 0 -15.5425 3.5708 3.7778 H 0 0 0 0 0 0 -11.9545 6.2365 5.7870 H 0 0 0 0 0 0 -6.1757 3.1987 2.8951 H 0 0 0 0 0 0 -5.3277 1.5794 1.7567 H 0 0 0 0 0 0 -4.4458 1.2010 -0.5235 H 0 0 0 0 0 0 -2.4735 2.4205 -1.3215 H 0 0 0 0 0 0 -2.2291 4.4798 2.4782 H 0 0 0 0 0 0 -0.2206 3.3663 -1.6394 H 0 0 0 0 0 0 0.0057 5.1125 -1.5241 H 0 0 0 0 0 0 -1.5647 4.4708 -1.9658 H 0 0 0 0 0 0 -0.6237 5.8942 1.2887 H 0 0 0 0 0 0 0.0136 4.3523 1.8769 H 0 0 0 0 0 0 0.7822 5.1543 0.5206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00587696 > -23.6254 > 0.000106357 > 1 > ZINC00587696-14 $$$$ ZINC00588468 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5366 2.8332 1.7543 C 0 0 0 0 0 0 -1.2619 2.4634 0.2931 C 0 0 0 0 0 0 -0.0949 1.5251 0.1736 C 0 0 0 0 0 0 -0.0572 0.1134 0.0444 C 0 0 0 0 0 0 -1.1280 -0.9169 -0.0184 C 0 0 0 0 0 0 -2.3272 -0.6559 0.0126 O 0 0 0 0 0 0 -0.6377 -2.1655 -0.1115 N 0 0 0 0 0 0 -1.3073 -2.9157 -0.1467 H 0 0 0 0 0 0 0.7449 -2.4398 -0.1569 C 0 0 0 0 0 0 1.7002 -1.5482 -0.1242 N 0 0 0 0 0 0 1.2480 -0.2447 0.0012 C 0 0 0 0 0 0 1.9835 0.9169 0.1193 N 0 0 0 0 0 0 1.1522 1.9993 0.2112 N 0 0 0 0 0 0 3.3908 1.0677 0.1392 C 0 0 0 0 0 0 4.0575 1.7470 -0.9155 C 0 0 0 0 0 0 5.4627 1.8742 -0.8874 C 0 0 0 0 0 0 6.2058 1.3278 0.1747 C 0 0 0 0 0 0 5.5469 0.6538 1.2188 C 0 0 0 0 0 0 4.1450 0.5220 1.2093 C 0 0 0 0 0 0 3.3919 -0.2960 2.5366 Cl 0 0 0 0 0 0 3.2889 2.3366 -2.0869 C 0 0 0 0 0 0 1.0002 -3.9420 -0.2546 C 0 0 0 0 0 0 2.4773 -4.3138 -0.2820 C 0 0 0 0 0 0 3.1239 -4.5762 -1.5094 C 0 0 0 0 0 0 4.4913 -4.9134 -1.5333 C 0 0 0 0 0 0 5.2189 -4.9919 -0.3294 C 0 0 0 0 0 0 4.5779 -4.7344 0.8962 C 0 0 0 0 0 0 3.2111 -4.3979 0.9217 C 0 0 0 0 0 0 6.5430 -5.3156 -0.3408 O 0 0 0 0 0 0 -2.3804 3.5181 1.8329 H 0 0 0 0 0 0 -1.7672 1.9453 2.3434 H 0 0 0 0 0 0 -0.6675 3.3160 2.2028 H 0 0 0 0 0 0 -1.0672 3.3699 -0.2808 H 0 0 0 0 0 0 -2.1538 2.0156 -0.1455 H 0 0 0 0 0 0 5.9789 2.3911 -1.6837 H 0 0 0 0 0 0 7.2815 1.4271 0.1904 H 0 0 0 0 0 0 6.1164 0.2373 2.0363 H 0 0 0 0 0 0 2.7240 3.2109 -1.7620 H 0 0 0 0 0 0 3.9560 2.6436 -2.8922 H 0 0 0 0 0 0 2.5864 1.6081 -2.4928 H 0 0 0 0 0 0 0.5332 -4.4418 0.5950 H 0 0 0 0 0 0 0.5165 -4.3314 -1.1512 H 0 0 0 0 0 0 2.5789 -4.5130 -2.4400 H 0 0 0 0 0 0 4.9714 -5.1068 -2.4810 H 0 0 0 0 0 0 5.1373 -4.7902 1.8188 H 0 0 0 0 0 0 2.7361 -4.1919 1.8701 H 0 0 0 0 0 0 6.8943 -5.4452 -1.2074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00588468 > -1.87971 > 0.000118745 > 1 > ZINC00588468-15 $$$$ ZINC00588468 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.0821 2.3898 2.4193 C 0 0 0 0 0 0 -1.0667 2.3173 0.8890 C 0 0 0 0 0 0 0.0328 1.4222 0.3928 C 0 0 0 0 0 0 0.0102 0.0574 0.0080 C 0 0 0 0 0 0 -1.0644 -0.9929 -0.0401 C 0 0 0 0 0 0 -2.2193 -0.6898 0.2522 O 0 0 0 0 0 0 -0.6550 -2.2905 -0.4187 N 0 0 0 0 0 0 2.5776 -1.7848 -0.8698 H 0 0 0 0 0 0 0.6012 -2.5018 -0.7221 C 0 0 0 0 0 0 1.6077 -1.5393 -0.7294 N 0 0 0 0 0 0 1.2667 -0.2713 -0.3201 C 0 0 0 0 0 0 2.0573 0.8431 -0.1391 N 0 0 0 0 0 0 1.2834 1.8875 0.2902 N 0 0 0 0 0 0 3.4499 0.9900 -0.3508 C 0 0 0 0 0 0 3.9386 1.8821 -1.3431 C 0 0 0 0 0 0 5.3291 2.0010 -1.5526 C 0 0 0 0 0 0 6.2325 1.2383 -0.7908 C 0 0 0 0 0 0 5.7506 0.3529 0.1898 C 0 0 0 0 0 0 4.3669 0.2261 0.4160 C 0 0 0 0 0 0 3.8390 -0.8711 1.6450 Cl 0 0 0 0 0 0 2.9954 2.7134 -2.1984 C 0 0 0 0 0 0 1.0856 -3.8928 -1.1097 C 0 0 0 0 0 0 2.4315 -4.2304 -0.4788 C 0 0 0 0 0 0 3.5896 -4.3129 -1.2819 C 0 0 0 0 0 0 4.8414 -4.5749 -0.6930 C 0 0 0 0 0 0 4.9428 -4.7597 0.6982 C 0 0 0 0 0 0 3.7885 -4.6922 1.5028 C 0 0 0 0 0 0 2.5360 -4.4310 0.9149 C 0 0 0 0 0 0 6.1625 -5.0004 1.2564 O 0 0 0 0 0 0 -1.8787 3.0443 2.7723 H 0 0 0 0 0 0 -1.2396 1.4026 2.8547 H 0 0 0 0 0 0 -0.1358 2.7760 2.7999 H 0 0 0 0 0 0 -0.9399 3.3202 0.4798 H 0 0 0 0 0 0 -2.0332 1.9664 0.5278 H 0 0 0 0 0 0 5.7112 2.6799 -2.3020 H 0 0 0 0 0 0 7.2961 1.3342 -0.9563 H 0 0 0 0 0 0 6.4445 -0.2308 0.7771 H 0 0 0 0 0 0 2.5486 3.5080 -1.5998 H 0 0 0 0 0 0 3.5154 3.1750 -3.0378 H 0 0 0 0 0 0 2.1913 2.0974 -2.6021 H 0 0 0 0 0 0 0.3530 -4.6362 -0.7910 H 0 0 0 0 0 0 1.1424 -3.9623 -2.1965 H 0 0 0 0 0 0 3.5281 -4.1701 -2.3512 H 0 0 0 0 0 0 5.7275 -4.6335 -1.3085 H 0 0 0 0 0 0 3.8503 -4.8303 2.5721 H 0 0 0 0 0 0 1.6564 -4.3662 1.5400 H 0 0 0 0 0 0 6.1303 -5.1209 2.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00588468 > -6.48882 > 9.06863e-05 > 1 > ZINC00588468-16 $$$$ ZINC00588468 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.0821 2.3898 2.4193 C 0 0 0 0 0 0 -1.0667 2.3173 0.8890 C 0 0 0 0 0 0 0.0328 1.4222 0.3928 C 0 0 0 0 0 0 0.0102 0.0574 0.0080 C 0 0 0 0 0 0 -1.0644 -0.9929 -0.0401 C 0 0 0 0 0 0 -2.2193 -0.6898 0.2522 O 0 0 0 0 0 0 -0.6550 -2.2905 -0.4187 N 0 0 0 0 0 0 2.5776 -1.7848 -0.8698 H 0 0 0 0 0 0 0.6012 -2.5018 -0.7221 C 0 0 0 0 0 0 1.6077 -1.5393 -0.7294 N 0 0 0 0 0 0 1.2667 -0.2713 -0.3201 C 0 0 0 0 0 0 2.0573 0.8431 -0.1391 N 0 0 0 0 0 0 1.2834 1.8875 0.2902 N 0 0 0 0 0 0 3.4499 0.9900 -0.3508 C 0 0 0 0 0 0 3.9386 1.8821 -1.3431 C 0 0 0 0 0 0 5.3291 2.0010 -1.5526 C 0 0 0 0 0 0 6.2325 1.2383 -0.7908 C 0 0 0 0 0 0 5.7506 0.3529 0.1898 C 0 0 0 0 0 0 4.3669 0.2261 0.4160 C 0 0 0 0 0 0 3.8390 -0.8711 1.6450 Cl 0 0 0 0 0 0 2.9954 2.7134 -2.1984 C 0 0 0 0 0 0 1.0856 -3.8928 -1.1097 C 0 0 0 0 0 0 2.4315 -4.2304 -0.4788 C 0 0 0 0 0 0 3.5896 -4.3129 -1.2819 C 0 0 0 0 0 0 4.8414 -4.5749 -0.6930 C 0 0 0 0 0 0 4.9428 -4.7597 0.6982 C 0 0 0 0 0 0 3.7885 -4.6922 1.5028 C 0 0 0 0 0 0 2.5360 -4.4310 0.9149 C 0 0 0 0 0 0 6.1625 -5.0004 1.2564 O 0 0 0 0 0 0 -1.8787 3.0443 2.7723 H 0 0 0 0 0 0 -1.2396 1.4026 2.8547 H 0 0 0 0 0 0 -0.1358 2.7760 2.7999 H 0 0 0 0 0 0 -0.9399 3.3202 0.4798 H 0 0 0 0 0 0 -2.0332 1.9664 0.5278 H 0 0 0 0 0 0 5.7112 2.6799 -2.3020 H 0 0 0 0 0 0 7.2961 1.3342 -0.9563 H 0 0 0 0 0 0 6.4445 -0.2308 0.7771 H 0 0 0 0 0 0 2.5486 3.5080 -1.5998 H 0 0 0 0 0 0 3.5154 3.1750 -3.0378 H 0 0 0 0 0 0 2.1913 2.0974 -2.6021 H 0 0 0 0 0 0 0.3530 -4.6362 -0.7910 H 0 0 0 0 0 0 1.1424 -3.9623 -2.1965 H 0 0 0 0 0 0 3.5281 -4.1701 -2.3512 H 0 0 0 0 0 0 5.7275 -4.6335 -1.3085 H 0 0 0 0 0 0 3.8503 -4.8303 2.5721 H 0 0 0 0 0 0 1.6564 -4.3662 1.5400 H 0 0 0 0 0 0 6.1303 -5.1209 2.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00588468 > -6.48882 > 9.06863e-05 > 1 > ZINC00588468-17 $$$$ ZINC00589274 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7000 13.2574 5.1524 C 0 0 0 0 0 0 -0.2170 12.9654 5.4238 C 0 0 0 0 0 0 -0.0489 11.8857 6.5026 C 0 0 0 0 0 0 0.5302 12.6307 4.1699 C 0 0 0 0 0 0 1.5712 13.3340 3.6104 C 0 0 0 0 0 0 2.0665 12.7716 2.4326 N 0 0 0 0 0 0 1.4175 11.6557 2.0941 C 0 0 0 0 0 0 0.1382 11.2192 3.2145 S 0 0 0 0 0 0 1.6981 10.8723 0.9510 N 0 0 0 0 0 0 2.6445 11.0259 0.0081 C 0 0 0 0 0 0 3.4709 11.9342 -0.0177 O 0 0 0 0 0 0 2.6736 9.9816 -1.1185 C 0 0 0 0 0 0 1.8392 8.7412 -0.8137 C 0 0 0 0 0 0 0.5010 8.6586 -1.2509 C 0 0 0 0 0 0 -0.2755 7.5227 -0.9528 C 0 0 0 0 0 0 0.2819 6.4444 -0.2230 C 0 0 0 0 0 0 1.6210 6.5355 0.2134 C 0 0 0 0 0 0 2.3966 7.6724 -0.0823 C 0 0 0 0 0 0 -0.4379 5.2702 0.1330 N 0 0 0 0 0 0 -1.6096 4.8094 -0.3434 C 0 0 0 0 0 0 -2.2221 5.2989 -1.2895 O 0 0 0 0 0 0 -2.1095 3.5439 0.2877 C 0 0 0 0 0 0 -2.7836 2.5802 -0.4884 C 0 0 0 0 0 0 -3.2602 1.4130 0.1370 C 0 0 0 0 0 0 -3.0588 1.2596 1.5188 C 0 0 0 0 0 0 -2.4332 2.1820 2.2753 N 0 0 0 0 0 0 -1.9871 3.3013 1.6712 C 0 0 0 0 0 0 -2.2146 12.3832 4.7525 H 0 0 0 0 0 0 -2.2167 13.5559 6.0650 H 0 0 0 0 0 0 -1.8135 14.0675 4.4313 H 0 0 0 0 0 0 0.2132 13.8827 5.8295 H 0 0 0 0 0 0 -0.4659 10.9303 6.1826 H 0 0 0 0 0 0 1.0044 11.7264 6.7357 H 0 0 0 0 0 0 -0.5500 12.1713 7.4279 H 0 0 0 0 0 0 2.0226 14.2430 3.9813 H 0 0 0 0 0 0 1.1126 10.0608 0.8256 H 0 0 0 0 0 0 3.7089 9.6897 -1.2987 H 0 0 0 0 0 0 2.3215 10.4515 -2.0374 H 0 0 0 0 0 0 0.0579 9.4669 -1.8160 H 0 0 0 0 0 0 -1.2994 7.5059 -1.2956 H 0 0 0 0 0 0 2.0720 5.7300 0.7751 H 0 0 0 0 0 0 3.4219 7.7212 0.2576 H 0 0 0 0 0 0 0.0132 4.6812 0.8129 H 0 0 0 0 0 0 -2.9294 2.7283 -1.5492 H 0 0 0 0 0 0 -3.7750 0.6516 -0.4303 H 0 0 0 0 0 0 -3.4112 0.3759 2.0302 H 0 0 0 0 0 0 -1.5062 4.0190 2.3201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC00589274 > -29.7088 > 6.90674e-05 > 1 > ZINC00589274-18 $$$$ ZINC00589276 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6815 -6.4803 -3.7972 C 0 0 0 0 0 0 0.1364 -5.7502 -4.8723 C 0 0 0 0 0 0 -0.7657 -4.8997 -5.7783 C 0 0 0 0 0 0 1.2567 -4.9508 -4.2820 C 0 0 0 0 0 0 2.6046 -5.1336 -4.4845 C 0 0 0 0 0 0 3.4096 -4.2261 -3.7938 N 0 0 0 0 0 0 2.6921 -3.3614 -3.0735 C 0 0 0 0 0 0 0.9586 -3.6103 -3.1989 S 0 0 0 0 0 0 3.2347 -2.3313 -2.2715 N 0 0 0 0 0 0 4.5157 -1.9739 -2.0715 C 0 0 0 0 0 0 5.4875 -2.5232 -2.5842 O 0 0 0 0 0 0 4.7644 -0.7924 -1.1211 C 0 0 0 0 0 0 3.4956 -0.0180 -0.7782 C 0 0 0 0 0 0 2.7453 -0.3542 0.3678 C 0 0 0 0 0 0 1.5574 0.3391 0.6673 C 0 0 0 0 0 0 1.1039 1.3796 -0.1782 C 0 0 0 0 0 0 1.8712 1.7273 -1.3097 C 0 0 0 0 0 0 3.0574 1.0320 -1.6114 C 0 0 0 0 0 0 -0.0753 2.1327 0.0643 N 0 0 0 0 0 0 -1.1462 1.8380 0.8251 C 0 0 0 0 0 0 -1.2784 0.7908 1.4548 O 0 0 0 0 0 0 -2.2790 2.8762 0.8783 C 0 0 0 0 0 0 -1.9863 4.1156 0.0692 C 0 0 0 0 0 0 -1.2587 5.2398 0.5683 C 0 0 0 0 0 0 -1.0972 6.2323 -0.3614 C 0 0 0 0 0 0 -1.8476 5.8257 -1.8767 S 0 0 0 0 0 0 -2.3764 4.2955 -1.2359 C 0 0 0 0 0 0 -1.4559 -7.1032 -4.2457 H 0 0 0 0 0 0 -0.0451 -7.1304 -3.1958 H 0 0 0 0 0 0 -1.1720 -5.7794 -3.1211 H 0 0 0 0 0 0 0.5789 -6.5208 -5.5058 H 0 0 0 0 0 0 -0.1886 -4.4326 -6.5771 H 0 0 0 0 0 0 -1.5408 -5.5076 -6.2457 H 0 0 0 0 0 0 -1.2612 -4.1055 -5.2191 H 0 0 0 0 0 0 3.0790 -5.8827 -5.1021 H 0 0 0 0 0 0 2.5612 -1.7623 -1.7809 H 0 0 0 0 0 0 5.4904 -0.1205 -1.5805 H 0 0 0 0 0 0 5.2276 -1.1709 -0.2094 H 0 0 0 0 0 0 3.0731 -1.1476 1.0251 H 0 0 0 0 0 0 1.0136 0.0608 1.5580 H 0 0 0 0 0 0 1.5521 2.5275 -1.9623 H 0 0 0 0 0 0 3.6264 1.3059 -2.4890 H 0 0 0 0 0 0 -0.1620 3.0068 -0.4369 H 0 0 0 0 0 0 -3.1955 2.3972 0.5328 H 0 0 0 0 0 0 -2.4500 3.1358 1.9235 H 0 0 0 0 0 0 -0.8780 5.2800 1.5799 H 0 0 0 0 0 0 -0.5926 7.1824 -0.2486 H 0 0 0 0 0 0 -2.9472 3.6272 -1.8679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 M END > ZINC00589276 > -5.46587 > 9.50518e-05 > 1 > ZINC00589276-19 $$$$ ZINC00590789 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.9400 3.1551 8.3303 C 0 0 0 0 0 0 -7.1381 2.9002 7.0369 C 0 0 0 0 0 0 -7.7986 3.6796 5.8861 C 0 0 0 0 0 0 -7.1771 1.3945 6.7217 C 0 0 0 0 0 0 -5.6809 3.3432 7.1645 C 0 0 0 0 0 0 -5.1330 3.9402 8.3798 C 0 0 0 0 0 0 -3.7847 4.2479 8.2094 O 0 0 0 0 0 0 -3.5928 3.8265 6.9287 C 0 0 0 0 0 0 -4.6388 3.3183 6.3226 N 0 0 0 0 0 0 -4.4149 2.9205 5.0609 N 0 0 0 0 0 0 -3.0907 3.2175 4.9055 C 0 0 0 0 0 0 -2.4782 3.8339 6.0755 C 0 0 0 0 0 0 -1.1079 4.3274 6.3043 C 0 0 0 0 0 0 -0.5153 4.2149 7.5823 C 0 0 0 0 0 0 0.7913 4.6860 7.8173 C 0 0 0 0 0 0 1.5224 5.2829 6.7754 C 0 0 0 0 0 0 0.9430 5.4113 5.5009 C 0 0 0 0 0 0 -0.3643 4.9404 5.2698 C 0 0 0 0 0 0 2.7780 5.7348 6.9993 F 0 0 0 0 0 0 -2.4674 2.8634 3.6248 C 0 0 0 0 0 0 -1.1847 2.2706 3.5909 C 0 0 0 0 0 0 -0.5853 1.9363 2.3597 C 0 0 0 0 0 0 -1.2715 2.1937 1.1583 C 0 0 0 0 0 0 -2.5546 2.7726 1.1764 C 0 0 0 0 0 0 -3.1494 3.1062 2.4103 C 0 0 0 0 0 0 -0.5068 1.7475 -0.3978 S 0 0 0 0 0 0 0.7821 2.4389 -0.5244 O 0 0 0 0 0 0 -1.5196 1.8149 -1.4590 O 0 0 0 0 0 0 -0.1569 0.0983 -0.1863 N 0 0 0 0 0 0 -7.9589 4.2144 8.5898 H 0 0 0 0 0 0 -8.9764 2.8333 8.2220 H 0 0 0 0 0 0 -7.5218 2.6096 9.1771 H 0 0 0 0 0 0 -7.2852 3.5008 4.9401 H 0 0 0 0 0 0 -8.8411 3.3899 5.7509 H 0 0 0 0 0 0 -7.7753 4.7543 6.0701 H 0 0 0 0 0 0 -6.7033 0.8113 7.5121 H 0 0 0 0 0 0 -8.2001 1.0333 6.6122 H 0 0 0 0 0 0 -6.6510 1.1701 5.7925 H 0 0 0 0 0 0 -5.5778 4.1733 9.3394 H 0 0 0 0 0 0 -1.0630 3.7616 8.3963 H 0 0 0 0 0 0 1.2356 4.5927 8.7971 H 0 0 0 0 0 0 1.5035 5.8754 4.7028 H 0 0 0 0 0 0 -0.7943 5.0600 4.2859 H 0 0 0 0 0 0 -0.6568 2.0702 4.5125 H 0 0 0 0 0 0 0.3962 1.4853 2.3237 H 0 0 0 0 0 0 -3.0744 2.9579 0.2474 H 0 0 0 0 0 0 -4.1354 3.5495 2.4285 H 0 0 0 0 0 0 -1.0247 -0.4277 -0.2596 H 0 0 0 0 0 0 0.4929 -0.1809 -0.9178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00590789 > 34.5896 > 7.04885e-05 > 1 > ZINC00590789-20 $$$$ ZINC00590964 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4587 -5.8336 -1.2660 C 0 0 0 0 0 0 -0.7152 -4.7106 -0.7173 N 0 0 0 0 0 0 -0.9892 -3.4212 -0.9317 C 0 0 0 0 0 0 -1.9240 -3.0359 -1.6344 O 0 0 0 0 0 0 -0.0516 -2.4656 -0.2363 C 0 0 0 0 0 0 -0.2261 -1.0741 -0.3770 C 0 0 0 0 0 0 0.6591 -0.1991 0.2756 C 0 0 0 0 0 0 1.6870 -0.7565 1.0589 C 0 0 0 0 0 0 1.7891 -2.1532 1.1442 C 0 0 0 0 0 0 0.9465 -2.9944 0.5162 N 0 0 0 0 0 0 0.4861 1.3031 0.1499 C 0 0 0 0 0 0 1.6559 2.0117 0.5442 O 0 0 0 0 0 0 1.6178 3.3849 0.4776 C 0 0 0 0 0 0 2.7261 4.1589 0.8461 C 0 0 0 0 0 0 2.6853 5.5522 0.7774 C 0 0 0 0 0 0 3.9104 6.1351 1.1925 C 0 0 0 0 0 0 4.6557 5.0183 1.5039 C 0 0 0 0 0 0 3.9836 3.8192 1.3113 O 0 0 0 0 0 0 1.4875 6.1575 0.3238 C 0 0 0 0 0 0 0.4404 5.3556 -0.0175 N 0 0 0 0 0 0 0.4927 4.0149 0.0504 N 0 0 0 0 0 0 1.3516 7.4924 0.2347 N 0 0 0 0 0 0 0.3393 8.3251 -0.0701 C 0 0 0 0 0 0 -0.5355 8.0634 -1.1478 C 0 0 0 0 0 0 -1.5747 8.9629 -1.4543 C 0 0 0 0 0 0 -1.7419 10.1326 -0.6903 C 0 0 0 0 0 0 -0.8681 10.4031 0.3792 C 0 0 0 0 0 0 0.1715 9.5038 0.6868 C 0 0 0 0 0 0 -3.0129 11.2358 -1.0655 Cl 0 0 0 0 0 0 -1.4400 -5.8107 -2.3566 H 0 0 0 0 0 0 -1.0240 -6.7762 -0.9337 H 0 0 0 0 0 0 -2.4998 -5.8006 -0.9413 H 0 0 0 0 0 0 0.0872 -4.8536 -0.1154 H 0 0 0 0 0 0 -1.0362 -0.6933 -0.9846 H 0 0 0 0 0 0 2.3905 -0.1292 1.5865 H 0 0 0 0 0 0 2.5693 -2.6092 1.7356 H 0 0 0 0 0 0 0.2402 1.5370 -0.8877 H 0 0 0 0 0 0 -0.3623 1.5981 0.7697 H 0 0 0 0 0 0 4.1424 7.1888 1.2291 H 0 0 0 0 0 0 5.6659 4.8933 1.8685 H 0 0 0 0 0 0 2.1310 7.9585 0.6667 H 0 0 0 0 0 0 -0.4184 7.1720 -1.7472 H 0 0 0 0 0 0 -2.2434 8.7546 -2.2761 H 0 0 0 0 0 0 -0.9981 11.3014 0.9640 H 0 0 0 0 0 0 0.8286 9.7273 1.5141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00590964 > -27.9234 > 0.000119056 > 1 > ZINC00590964-21 $$$$ ZINC00591042 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.0543 -1.5043 -0.1405 C 0 0 0 0 0 0 1.7587 -0.5056 0.8805 N 0 0 0 0 0 0 1.1306 -0.6815 2.1350 C 0 0 0 0 0 0 1.0520 0.6600 2.6380 C 0 0 0 0 0 0 0.4253 0.9085 3.8737 C 0 0 0 0 0 0 -0.1303 -0.1429 4.6147 C 0 0 0 0 0 0 -0.0408 -1.4644 4.1409 C 0 0 0 0 0 0 0.6094 -1.7666 2.9121 C 0 0 0 0 0 0 0.7222 -3.2329 2.5302 C 0 0 0 0 0 0 1.3616 -3.6464 1.5714 O 0 0 0 0 0 0 0.0967 -4.1216 3.3229 N 0 0 0 0 0 0 0.1762 -5.0868 3.0508 H 0 0 0 0 0 0 -0.5794 -3.8250 4.5126 C 0 0 0 0 0 0 -0.6410 -2.5472 4.9278 C 0 0 0 0 0 0 -1.1905 -4.8866 5.2961 C 0 0 0 0 0 0 -1.1908 -6.1914 4.9578 C 0 0 0 0 0 0 -1.8337 -7.2002 5.8122 C 0 0 0 0 0 0 -2.4066 -6.9508 6.8734 O 0 0 0 0 0 0 -1.7144 -8.4254 5.2857 O 0 0 0 0 0 0 -2.2762 -9.5300 5.9739 C 0 0 0 0 0 0 1.6356 1.5774 1.7956 N 0 0 0 0 0 0 2.0224 0.8177 0.7883 C 0 0 0 0 0 0 2.6917 1.3094 -0.3164 N 0 0 0 0 0 0 3.2020 2.5307 -0.5617 C 0 0 0 0 0 0 2.3652 3.6604 -0.7488 C 0 0 0 0 0 0 2.9378 4.9260 -0.9832 C 0 0 0 0 0 0 4.3362 5.0768 -1.0444 C 0 0 0 0 0 0 5.1679 3.9534 -0.8800 C 0 0 0 0 0 0 4.6058 2.6841 -0.6433 C 0 0 0 0 0 0 5.6570 1.3216 -0.4602 Cl 0 0 0 0 0 0 0.6395 3.5270 -0.7460 Cl 0 0 0 0 0 0 1.1645 -2.1012 -0.3372 H 0 0 0 0 0 0 2.3378 -1.0525 -1.0895 H 0 0 0 0 0 0 2.8713 -2.1444 0.1928 H 0 0 0 0 0 0 0.3649 1.9221 4.2414 H 0 0 0 0 0 0 -0.6218 0.0731 5.5523 H 0 0 0 0 0 0 -1.1487 -2.2848 5.8461 H 0 0 0 0 0 0 -1.6809 -4.6059 6.2200 H 0 0 0 0 0 0 -0.7222 -6.5420 4.0515 H 0 0 0 0 0 0 -2.0931 -10.4484 5.4164 H 0 0 0 0 0 0 -1.8318 -9.6376 6.9643 H 0 0 0 0 0 0 -3.3543 -9.4092 6.0880 H 0 0 0 0 0 0 3.1759 0.5691 -0.7957 H 0 0 0 0 0 0 2.2945 5.7823 -1.1231 H 0 0 0 0 0 0 4.7686 6.0504 -1.2249 H 0 0 0 0 0 0 6.2412 4.0614 -0.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00591042 > -23.2469 > 5.25926e-05 > 1 > ZINC00591042-22 $$$$ ZINC00591657 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8388 2.6955 0.0138 C 0 0 0 0 0 0 -2.6287 3.6433 0.0926 C 0 0 0 0 0 0 -2.6604 4.4670 1.3860 C 0 0 0 0 0 0 -1.2931 2.9050 -0.0271 C 0 0 0 0 0 0 -1.0733 1.6879 0.6555 C 0 0 0 0 0 0 0.1615 1.0192 0.5502 C 0 0 0 0 0 0 1.2060 1.5519 -0.2335 C 0 0 0 0 0 0 0.9984 2.7840 -0.9010 C 0 0 0 0 0 0 -0.2373 3.4484 -0.7943 C 0 0 0 0 0 0 1.9778 3.3480 -1.6502 F 0 0 0 0 0 0 2.5238 0.7834 -0.2970 C 0 0 0 0 0 0 3.3564 1.0990 -1.4484 N 0 0 0 0 0 0 4.3292 0.3112 -1.9200 C 0 0 0 0 0 0 4.6090 -0.7714 -1.4116 O 0 0 0 0 0 0 5.0779 0.8433 -3.1066 C 0 0 0 0 0 0 4.3860 1.4269 -4.1878 C 0 0 0 0 0 0 5.1096 1.8965 -5.2977 C 0 0 0 0 0 0 6.5064 1.7585 -5.2912 C 0 0 0 0 0 0 7.1825 1.1992 -4.2729 N 0 0 0 0 0 0 6.4853 0.7354 -3.2086 C 0 0 0 0 0 0 7.2379 0.1986 -2.1908 O 0 0 0 0 0 0 8.0688 -0.8512 -2.4889 C 0 0 0 0 0 0 9.4443 -0.6192 -2.7196 C 0 0 0 0 0 0 10.3124 -1.6918 -3.0131 C 0 0 0 0 0 0 9.7889 -2.9968 -3.0656 C 0 0 0 0 0 0 8.4298 -3.2316 -2.8297 C 0 0 0 0 0 0 7.5573 -2.1672 -2.5366 C 0 0 0 0 0 0 8.0251 -4.5020 -2.8983 N 0 0 0 0 0 0 9.4382 -5.3429 -3.2707 S 0 0 0 0 0 0 10.5392 -4.0672 -3.3359 N 0 0 0 0 0 0 -2.8161 4.5614 -0.9612 O 0 0 0 0 0 0 -3.8782 2.0087 0.8586 H 0 0 0 0 0 0 -4.7766 3.2528 0.0245 H 0 0 0 0 0 0 -3.8213 2.0975 -0.8978 H 0 0 0 0 0 0 -1.8478 5.1941 1.4093 H 0 0 0 0 0 0 -3.5963 5.0175 1.4867 H 0 0 0 0 0 0 -2.5557 3.8297 2.2644 H 0 0 0 0 0 0 -1.8452 1.2565 1.2752 H 0 0 0 0 0 0 0.3059 0.0890 1.0813 H 0 0 0 0 0 0 -0.3583 4.3941 -1.3019 H 0 0 0 0 0 0 3.0931 0.9905 0.6101 H 0 0 0 0 0 0 2.3031 -0.2861 -0.2907 H 0 0 0 0 0 0 3.1993 2.0018 -1.8760 H 0 0 0 0 0 0 3.3090 1.5130 -4.1740 H 0 0 0 0 0 0 4.6075 2.3492 -6.1399 H 0 0 0 0 0 0 7.0965 2.1083 -6.1253 H 0 0 0 0 0 0 9.8266 0.3902 -2.6813 H 0 0 0 0 0 0 11.3613 -1.5106 -3.1957 H 0 0 0 0 0 0 6.5092 -2.3507 -2.3479 H 0 0 0 0 0 0 -2.8051 4.0814 -1.7754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 50 1 0 0 0 M END > ZINC00591657 > -34.3445 > 0.000137204 > 1 > ZINC00591657-23 $$$$ ZINC00591658 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.5368 -10.9689 0.6950 C 0 0 0 0 0 0 0.1775 -10.3387 0.3550 C 0 0 0 0 0 0 -0.9772 -11.1058 1.0189 C 0 0 0 0 0 0 0.1524 -8.8619 0.7579 C 0 0 0 0 0 0 0.0155 -7.8360 -0.2059 C 0 0 0 0 0 0 -0.0030 -6.4826 0.1834 C 0 0 0 0 0 0 0.1082 -6.1302 1.5463 C 0 0 0 0 0 0 0.2596 -7.1495 2.5104 C 0 0 0 0 0 0 0.2782 -8.5004 2.1178 C 0 0 0 0 0 0 0.3847 -6.8386 3.8223 F 0 0 0 0 0 0 0.0939 -4.6704 1.9744 C 0 0 0 0 0 0 -0.8428 -3.8655 1.1967 N 0 0 0 0 0 0 -0.8114 -2.5264 1.1559 C 0 0 0 0 0 0 0.0287 -1.8670 1.7602 O 0 0 0 0 0 0 -1.8478 -1.8558 0.3058 C 0 0 0 0 0 0 -3.2056 -2.1972 0.3831 C 0 0 0 0 0 0 -4.1482 -1.5889 -0.3557 N 0 0 0 0 0 0 -3.7404 -0.6136 -1.1555 C 0 0 0 0 0 0 -2.4964 -0.1871 -1.3057 N 0 0 0 0 0 0 -1.5456 -0.7899 -0.5627 C 0 0 0 0 0 0 -0.2573 -0.3470 -0.7498 O 0 0 0 0 0 0 0.0067 0.9796 -0.5216 C 0 0 0 0 0 0 0.0091 1.8964 -1.6051 C 0 0 0 0 0 0 0.2923 3.2651 -1.3936 C 0 0 0 0 0 0 0.5763 3.6782 -0.0825 C 0 0 0 0 0 0 0.5840 2.7888 0.9723 C 0 0 0 0 0 0 0.3062 1.4248 0.7887 C 0 0 0 0 0 0 0.8902 3.4472 2.1191 O 0 0 0 0 0 0 1.0781 4.7898 1.7528 C 0 0 0 0 0 0 0.8764 4.9220 0.3689 O 0 0 0 0 0 0 0.0051 -10.5191 -1.0350 O 0 0 0 0 0 0 1.7439 -10.9245 1.7644 H 0 0 0 0 0 0 1.5839 -12.0180 0.4019 H 0 0 0 0 0 0 2.3478 -10.4462 0.1858 H 0 0 0 0 0 0 -1.9411 -10.6756 0.7432 H 0 0 0 0 0 0 -0.9884 -12.1560 0.7264 H 0 0 0 0 0 0 -0.9083 -11.0776 2.1063 H 0 0 0 0 0 0 -0.0701 -8.0798 -1.2555 H 0 0 0 0 0 0 -0.0899 -5.7191 -0.5759 H 0 0 0 0 0 0 0.3932 -9.2591 2.8766 H 0 0 0 0 0 0 1.1072 -4.2771 1.8711 H 0 0 0 0 0 0 -0.1688 -4.5857 3.0301 H 0 0 0 0 0 0 -1.5237 -4.3766 0.6581 H 0 0 0 0 0 0 -3.5484 -2.9815 1.0424 H 0 0 0 0 0 0 -4.4969 -0.1255 -1.7512 H 0 0 0 0 0 0 -0.2191 1.5437 -2.6002 H 0 0 0 0 0 0 0.2903 3.9713 -2.2102 H 0 0 0 0 0 0 0.3248 0.7395 1.6236 H 0 0 0 0 0 0 2.0930 5.0987 2.0059 H 0 0 0 0 0 0 0.3654 5.4181 2.2884 H 0 0 0 0 0 0 0.0384 -11.4423 -1.2306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00591658 > -75.38 > 5.12005e-05 > 1 > ZINC00591658-24 $$$$ ZINC00592251 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4204 -0.3818 -0.6573 C 0 0 0 0 0 0 -4.5788 1.0150 -0.4603 O 0 0 0 0 0 0 -3.4621 1.7880 -0.2218 C 0 0 0 0 0 0 -2.1375 1.3043 -0.3848 C 0 0 0 0 0 0 -1.0287 2.1434 -0.1509 C 0 0 0 0 0 0 -1.2251 3.4781 0.2475 C 0 0 0 0 0 0 -2.5315 3.9719 0.4130 C 0 0 0 0 0 0 -3.6423 3.1353 0.1807 C 0 0 0 0 0 0 -5.2845 3.8421 0.4101 S 0 0 0 0 0 0 -5.9586 3.1386 1.5106 O 0 0 0 0 0 0 -5.1558 5.3098 0.4427 O 0 0 0 0 0 0 -6.0968 3.4833 -1.0882 N 0 0 0 0 0 0 -5.7380 3.9378 -2.2979 C 0 0 0 0 0 0 -4.7517 4.8817 -2.6499 C 0 0 0 0 0 0 -4.5652 5.1741 -4.0193 C 0 0 0 0 0 0 -5.3496 4.5342 -5.0081 C 0 0 0 0 0 0 -6.3364 3.5926 -4.6431 C 0 0 0 0 0 0 -6.5085 3.3163 -3.2722 C 0 0 0 0 0 0 -7.3956 2.4358 -2.6324 N 0 0 0 0 0 0 -7.1520 2.5099 -1.3040 C 0 0 0 0 0 0 -7.6877 1.8464 -0.4197 O 0 0 0 0 0 0 -8.3361 1.5439 -3.3293 C 0 0 0 0 0 0 -9.7954 1.7503 -2.8668 C 0 0 0 0 0 0 -10.7545 0.8330 -3.6425 C 0 0 0 0 0 0 -10.3382 -0.6417 -3.5139 C 0 0 0 0 0 0 -8.8839 -0.8540 -3.9661 C 0 0 0 0 0 0 -7.9220 0.0626 -3.1932 C 0 0 0 0 0 0 -5.0979 4.9067 -6.6721 Cl 0 0 0 0 0 0 0.2154 1.6749 -0.3119 N 0 0 0 0 0 0 -3.8938 -0.5957 -1.5880 H 0 0 0 0 0 0 -3.8920 -0.8472 0.1760 H 0 0 0 0 0 0 -5.4053 -0.8447 -0.7230 H 0 0 0 0 0 0 -1.9555 0.2881 -0.6982 H 0 0 0 0 0 0 -0.3839 4.1315 0.4304 H 0 0 0 0 0 0 -2.6857 4.9941 0.7256 H 0 0 0 0 0 0 -4.1519 5.3817 -1.9036 H 0 0 0 0 0 0 -3.8176 5.8954 -4.3165 H 0 0 0 0 0 0 -6.9289 3.1111 -5.4058 H 0 0 0 0 0 0 -8.3145 1.7834 -4.3906 H 0 0 0 0 0 0 -9.8935 1.5405 -1.8005 H 0 0 0 0 0 0 -10.0912 2.7912 -3.0042 H 0 0 0 0 0 0 -10.7693 1.1206 -4.6946 H 0 0 0 0 0 0 -11.7722 0.9645 -3.2730 H 0 0 0 0 0 0 -11.0076 -1.2707 -4.1019 H 0 0 0 0 0 0 -10.4478 -0.9616 -2.4764 H 0 0 0 0 0 0 -8.8001 -0.6571 -5.0357 H 0 0 0 0 0 0 -8.5994 -1.8968 -3.8214 H 0 0 0 0 0 0 -6.9048 -0.0800 -3.5602 H 0 0 0 0 0 0 -7.9153 -0.2332 -2.1425 H 0 0 0 0 0 0 0.3914 0.6925 -0.4702 H 0 0 0 0 0 0 1.0188 2.2211 -0.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00592251 > 50.9975 > 6.28239e-05 > 1 > ZINC00592251-25 $$$$ ZINC00593415 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.2751 1.7459 -2.4870 C 0 0 0 0 0 0 1.1455 2.7563 -2.2369 C 0 0 0 0 0 0 0.6525 3.4056 -3.5389 C 0 0 0 0 0 0 -0.2565 1.9445 -1.3583 S 0 0 0 0 0 0 0.0289 0.5115 -1.2084 O 0 0 0 0 0 0 -1.5229 2.4097 -1.9356 O 0 0 0 0 0 0 -0.1536 2.6565 0.1893 N 0 0 2 0 0 0 0.5233 1.9622 1.2874 C 0 0 0 0 0 0 -0.3990 0.9208 1.9550 C 0 0 2 0 0 0 -0.7282 0.2115 1.1948 H 0 0 0 0 0 0 -1.6677 1.5567 2.5513 C 0 0 0 0 0 0 0.3665 0.1259 3.0050 C 0 0 0 0 0 0 0.8063 0.7363 4.1994 C 0 0 0 0 0 0 1.5215 -0.0048 5.1593 C 0 0 0 0 0 0 1.8167 -1.3708 4.9340 C 0 0 0 0 0 0 1.3680 -1.9796 3.7430 C 0 0 0 0 0 0 0.6530 -1.2371 2.7841 C 0 0 0 0 0 0 2.5172 -2.1895 5.8609 N 0 0 0 0 0 0 3.2917 -1.8309 6.8991 C 0 0 0 0 0 0 3.6217 -0.6789 7.1705 O 0 0 0 0 0 0 3.8507 -2.9768 7.6875 C 0 0 0 0 0 0 3.0845 -4.1416 7.9279 C 0 0 0 0 0 0 3.6207 -5.1979 8.6878 C 0 0 0 0 0 0 4.9190 -5.0981 9.2204 C 0 0 0 0 0 0 5.6801 -3.9357 9.0000 C 0 0 0 0 0 0 5.1465 -2.8777 8.2410 C 0 0 0 0 0 0 6.9265 -3.8353 9.5173 F 0 0 0 0 0 0 2.8823 -6.3107 8.9054 F 0 0 0 0 0 0 1.9364 0.9278 -3.1239 H 0 0 0 0 0 0 3.1319 2.2158 -2.9694 H 0 0 0 0 0 0 2.6197 1.3088 -1.5490 H 0 0 0 0 0 0 1.5092 3.5414 -1.5760 H 0 0 0 0 0 0 1.4653 3.8975 -4.0729 H 0 0 0 0 0 0 0.2124 2.6618 -4.2044 H 0 0 0 0 0 0 -0.1122 4.1565 -3.3366 H 0 0 0 0 0 0 -1.0114 3.1498 0.4311 H 0 0 0 0 0 0 1.4186 1.4744 0.8974 H 0 0 0 0 0 0 0.8610 2.6984 2.0169 H 0 0 0 0 0 0 -2.2767 2.0288 1.7806 H 0 0 0 0 0 0 -2.2890 0.7992 3.0300 H 0 0 0 0 0 0 -1.4322 2.3139 3.2986 H 0 0 0 0 0 0 0.5985 1.7787 4.3907 H 0 0 0 0 0 0 1.8281 0.4980 6.0644 H 0 0 0 0 0 0 1.5734 -3.0216 3.5457 H 0 0 0 0 0 0 0.3279 -1.7206 1.8735 H 0 0 0 0 0 0 2.4586 -3.1812 5.7013 H 0 0 0 0 0 0 2.0768 -4.2348 7.5496 H 0 0 0 0 0 0 5.3287 -5.9090 9.8034 H 0 0 0 0 0 0 5.7374 -1.9855 8.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 M END > ZINC00593415 > 9_R_8_12_11_10 > -61.3417 > 8.75102e-05 > 1 > 7_S_4_8_36 > 9_R_8_12_11_10 > 7_S_4_8_36 > 9_R_8_12_11_10 > ZINC00593415-26 $$$$ ZINC00594040 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.5814 -5.3570 2.6880 C 0 0 0 0 0 0 6.9121 -5.3780 1.2274 C 0 0 0 0 0 0 7.0545 -6.4785 0.4170 C 0 0 0 0 0 0 7.4563 -6.0358 -1.2196 S 0 0 0 0 0 0 7.3886 -4.3403 -0.7523 C 0 0 0 0 0 0 7.1093 -4.1685 0.5492 N 0 0 0 0 0 0 7.6903 -3.2267 -1.7236 C 0 0 2 0 0 0 7.7946 -3.6934 -2.7042 H 0 0 0 0 0 0 9.0207 -2.5197 -1.4244 C 0 0 0 0 0 0 6.5223 -2.2288 -1.8689 C 0 0 0 0 0 0 6.3567 -1.6809 -2.9574 O 0 0 0 0 0 0 5.7567 -2.0019 -0.7860 N 0 0 0 0 0 0 4.6185 -1.1694 -0.6142 C 0 0 0 0 0 0 4.2144 -0.1754 -1.5355 C 0 0 0 0 0 0 3.0750 0.6109 -1.2772 C 0 0 0 0 0 0 2.3166 0.4335 -0.0994 C 0 0 0 0 0 0 2.7328 -0.5546 0.8192 C 0 0 0 0 0 0 3.8703 -1.3452 0.5674 C 0 0 0 0 0 0 1.1229 1.2596 0.1647 C 0 0 0 0 0 0 0.8686 1.7743 1.4564 C 0 0 0 0 0 0 -0.2703 2.5633 1.7108 C 0 0 0 0 0 0 -1.1751 2.8487 0.6718 C 0 0 0 0 0 0 -0.9364 2.3436 -0.6194 C 0 0 0 0 0 0 0.2048 1.5561 -0.8682 C 0 0 0 0 0 0 6.8758 -8.1893 0.8763 S 0 0 0 0 0 0 7.2281 -9.0033 -0.2951 O 0 0 0 0 0 0 7.5379 -8.3791 2.1733 O 0 0 0 0 0 0 5.1958 -8.3817 1.1386 N 0 0 1 0 0 0 4.3169 -8.3334 -0.0302 C 0 0 0 0 0 0 5.6858 -5.9423 2.8974 H 0 0 0 0 0 0 7.3949 -5.7790 3.2786 H 0 0 0 0 0 0 6.4046 -4.3436 3.0487 H 0 0 0 0 0 0 9.8538 -3.2211 -1.4692 H 0 0 0 0 0 0 9.2154 -1.7251 -2.1458 H 0 0 0 0 0 0 9.0134 -2.0731 -0.4295 H 0 0 0 0 0 0 6.0238 -2.5677 0.0129 H 0 0 0 0 0 0 4.7636 0.0123 -2.4454 H 0 0 0 0 0 0 2.7905 1.3684 -1.9925 H 0 0 0 0 0 0 2.1687 -0.7176 1.7256 H 0 0 0 0 0 0 4.1588 -2.0939 1.2908 H 0 0 0 0 0 0 1.5590 1.5727 2.2623 H 0 0 0 0 0 0 -0.4474 2.9516 2.7032 H 0 0 0 0 0 0 -2.0493 3.4538 0.8645 H 0 0 0 0 0 0 -1.6288 2.5584 -1.4205 H 0 0 0 0 0 0 0.3698 1.1686 -1.8631 H 0 0 0 0 0 0 5.0603 -9.2326 1.6820 H 0 0 0 0 0 0 4.5607 -9.1427 -0.7204 H 0 0 0 0 0 0 3.2756 -8.4353 0.2752 H 0 0 0 0 0 0 4.4349 -7.3849 -0.5555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00594040 > 7_R_5_10_9_8 > -9.67217 > 8.58748e-05 > 1 > 7_R_5_10_9_8 > 28_R_25_29_46 > 7_R_5_10_9_8 > 28_R_25_29_46 > ZINC00594040-27 $$$$ ZINC00594215 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9153 5.6463 -2.1028 C 0 0 0 0 0 0 2.0094 5.6506 -0.5702 C 0 0 0 0 0 0 2.2835 4.2543 0.0220 C 0 0 1 0 0 0 3.1835 3.8617 -0.4545 H 0 0 0 0 0 0 2.5306 4.2959 1.5388 C 0 0 0 0 0 0 1.3498 4.7337 2.1894 O 0 0 0 0 0 0 1.1867 3.3431 -0.2561 N 0 0 0 0 0 0 1.2474 1.9781 -0.2395 C 0 0 0 0 0 0 2.4376 1.4089 -0.3336 N 0 0 0 0 0 0 2.4598 0.0690 -0.3267 C 0 0 0 0 0 0 1.2840 -0.6861 -0.2096 C 0 0 0 0 0 0 1.2532 -2.1399 -0.1875 C 0 0 0 0 0 0 0.0959 -2.8207 -0.0707 C 0 0 0 0 0 0 -1.1794 -2.1002 0.0979 C 0 0 0 0 0 0 -2.2335 -2.7007 0.3249 O 0 0 0 0 0 0 -1.1401 -0.7359 0.0150 N 0 0 0 0 0 0 0.0739 0.0160 -0.1109 C 0 0 0 0 0 0 0.0842 1.3668 -0.1230 N 0 0 0 0 0 0 -2.3938 0.0293 0.1143 C 0 0 0 0 0 0 0.1385 -4.2927 -0.0276 C 0 0 0 0 0 0 0.7082 -4.9282 1.0975 C 0 0 0 0 0 0 0.7438 -6.3340 1.1739 C 0 0 0 0 0 0 0.2109 -7.1090 0.1260 C 0 0 0 0 0 0 -0.3535 -6.4777 -0.9996 C 0 0 0 0 0 0 -0.3922 -5.0720 -1.0842 C 0 0 0 0 0 0 -1.0533 -4.3402 -2.5050 Cl 0 0 0 0 0 0 1.0852 5.0292 -2.4479 H 0 0 0 0 0 0 1.7586 6.6546 -2.4861 H 0 0 0 0 0 0 2.8287 5.2559 -2.5520 H 0 0 0 0 0 0 1.0932 6.0667 -0.1485 H 0 0 0 0 0 0 2.8104 6.3281 -0.2724 H 0 0 0 0 0 0 2.8121 3.3098 1.9123 H 0 0 0 0 0 0 3.3539 4.9717 1.7753 H 0 0 0 0 0 0 1.4926 4.7120 3.1234 H 0 0 0 0 0 0 0.2895 3.6933 0.0394 H 0 0 0 0 0 0 3.4270 -0.4050 -0.4070 H 0 0 0 0 0 0 2.1922 -2.6667 -0.2839 H 0 0 0 0 0 0 -2.4110 0.8371 -0.6179 H 0 0 0 0 0 0 -3.2925 -0.5618 -0.0654 H 0 0 0 0 0 0 -2.4758 0.4737 1.1060 H 0 0 0 0 0 0 1.1084 -4.3382 1.9093 H 0 0 0 0 0 0 1.1745 -6.8177 2.0390 H 0 0 0 0 0 0 0.2347 -8.1877 0.1840 H 0 0 0 0 0 0 -0.7572 -7.0719 -1.8061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 18 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC00594215 > 3_S_7_5_2_4 > -101.564 > 0.000133016 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC00594215-28 $$$$ ZINC00594976 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2056 8.5111 -9.3765 C 0 0 0 0 0 0 -0.5160 8.2264 -8.1307 N 0 0 0 0 0 0 -1.2658 9.3513 -7.5594 C 0 0 0 0 0 0 -0.4906 6.9927 -7.5380 C 0 0 0 0 0 0 0.3284 5.6440 -8.1215 S 0 0 0 0 0 0 -1.2582 7.0509 -6.4082 O 0 0 0 0 0 0 -1.2570 5.9878 -5.5348 C 0 0 0 0 0 0 -2.1310 4.8995 -5.6719 C 0 0 0 0 0 0 -2.1298 3.8733 -4.8074 N 0 0 0 0 0 0 -1.2566 3.9225 -3.8003 C 0 0 0 0 0 0 -0.3946 4.9175 -3.5839 N 0 0 0 0 0 0 -0.3955 5.9335 -4.4389 C 0 0 0 0 0 0 0.4676 6.9153 -4.1809 N 0 0 0 0 0 0 -1.2374 2.7843 -2.8590 C 0 0 0 0 0 0 -2.0275 1.5908 -2.9930 C 0 0 0 0 0 0 -2.9824 1.0268 -3.8648 C 0 0 0 0 0 0 -3.5072 -0.2456 -3.5664 C 0 0 0 0 0 0 -3.0681 -0.9201 -2.4117 C 0 0 0 0 0 0 -2.1603 -0.4278 -1.5458 N 0 0 0 0 0 0 -1.6760 0.8050 -1.8718 C 0 0 0 0 0 0 -0.7400 1.5617 -1.1822 N 0 0 0 0 0 0 -0.4779 2.7528 -1.7841 N 0 0 0 0 0 0 -0.0556 1.2336 0.0553 C 0 0 0 0 0 0 -0.7729 1.8265 1.2574 C 0 0 0 0 0 0 -2.0100 1.2872 1.6730 C 0 0 0 0 0 0 -2.6863 1.8330 2.7814 C 0 0 0 0 0 0 -2.1271 2.9196 3.4813 C 0 0 0 0 0 0 -0.8909 3.4569 3.0723 C 0 0 0 0 0 0 -0.2130 2.9129 1.9646 C 0 0 0 0 0 0 0.9793 3.4360 1.5928 F 0 0 0 0 0 0 -0.1520 7.8688 -10.1827 H 0 0 0 0 0 0 0.0833 9.5436 -9.7031 H 0 0 0 0 0 0 1.2747 8.3333 -9.2503 H 0 0 0 0 0 0 -2.3273 9.1086 -7.4905 H 0 0 0 0 0 0 -0.9035 9.5852 -6.5574 H 0 0 0 0 0 0 -1.1766 10.2572 -8.1588 H 0 0 0 0 0 0 -2.8399 4.8532 -6.4853 H 0 0 0 0 0 0 0.4284 7.7941 -4.6687 H 0 0 0 0 0 0 1.0020 6.8706 -3.3269 H 0 0 0 0 0 0 -3.3037 1.5628 -4.7463 H 0 0 0 0 0 0 -4.2396 -0.7047 -4.2159 H 0 0 0 0 0 0 -3.4639 -1.8970 -2.1736 H 0 0 0 0 0 0 -0.0116 0.1486 0.1568 H 0 0 0 0 0 0 0.9749 1.5858 -0.0029 H 0 0 0 0 0 0 -2.4439 0.4536 1.1383 H 0 0 0 0 0 0 -3.6340 1.4178 3.0935 H 0 0 0 0 0 0 -2.6439 3.3403 4.3315 H 0 0 0 0 0 0 -0.4557 4.2883 3.6063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00594976 > -134.039 > 0.000100478 > 1 > ZINC00594976-29 $$$$ ZINC00595263 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.7882 -3.0293 -2.4818 C 0 0 0 0 0 0 5.0941 -3.5042 -2.2445 C 0 0 0 0 0 0 5.9301 -2.8386 -1.3301 C 0 0 0 0 0 0 5.4567 -1.7000 -0.6541 C 0 0 0 0 0 0 4.1499 -1.2307 -0.8955 C 0 0 0 0 0 0 3.2928 -1.8851 -1.8125 C 0 0 0 0 0 0 1.9238 -1.3825 -2.0705 C 0 0 0 0 0 0 1.2609 -1.5723 -3.2928 C 0 0 0 0 0 0 -0.0310 -1.0448 -3.3926 C 0 0 0 0 0 0 -0.6095 -0.3959 -2.3731 N 0 0 0 0 0 0 0.1008 -0.2748 -1.2651 C 0 0 0 0 0 0 1.3262 -0.7198 -1.0612 N 0 0 0 0 0 0 -0.4408 0.3913 -0.1943 N 0 0 0 0 0 0 -1.5749 1.0868 0.0204 C 0 0 0 0 0 0 -1.5238 2.2348 0.8392 C 0 0 0 0 0 0 -2.6915 2.9784 1.1007 C 0 0 0 0 0 0 -3.9286 2.5888 0.5391 C 0 0 0 0 0 0 -3.9859 1.4200 -0.2485 C 0 0 0 0 0 0 -2.8179 0.6779 -0.5111 C 0 0 0 0 0 0 -5.1899 3.3552 0.8305 C 0 0 0 0 0 0 -6.1482 2.7443 1.3029 O 0 0 0 0 0 0 -5.2171 4.6916 0.5826 N 0 0 0 0 0 0 -6.3302 5.5328 1.0601 C 0 0 0 0 0 0 -7.0591 6.2194 -0.1082 C 0 0 0 0 0 0 -6.0767 7.0280 -0.9630 C 0 0 0 0 0 0 -4.9241 6.1321 -1.4300 C 0 0 0 0 0 0 -4.2383 5.4236 -0.2466 C 0 0 0 0 0 0 -6.7404 7.5487 -2.0925 O 0 0 0 0 0 0 7.5281 -3.4170 -1.0388 Cl 0 0 0 0 0 0 3.1573 -3.5607 -3.1782 H 0 0 0 0 0 0 5.4553 -4.3815 -2.7611 H 0 0 0 0 0 0 6.0956 -1.1871 0.0499 H 0 0 0 0 0 0 3.7961 -0.3548 -0.3709 H 0 0 0 0 0 0 1.7159 -2.0819 -4.1273 H 0 0 0 0 0 0 -0.6060 -1.1431 -4.3014 H 0 0 0 0 0 0 0.2490 0.4864 0.5301 H 0 0 0 0 0 0 -0.5882 2.5577 1.2721 H 0 0 0 0 0 0 -2.6354 3.8505 1.7359 H 0 0 0 0 0 0 -4.9315 1.0901 -0.6552 H 0 0 0 0 0 0 -2.8867 -0.2117 -1.1204 H 0 0 0 0 0 0 -7.0553 4.9741 1.6546 H 0 0 0 0 0 0 -5.9215 6.2864 1.7339 H 0 0 0 0 0 0 -7.8497 6.8639 0.2776 H 0 0 0 0 0 0 -7.5487 5.4598 -0.7204 H 0 0 0 0 0 0 -5.6775 7.8593 -0.3789 H 0 0 0 0 0 0 -4.1938 6.7215 -1.9858 H 0 0 0 0 0 0 -5.3025 5.3810 -2.1256 H 0 0 0 0 0 0 -3.7298 6.1549 0.3824 H 0 0 0 0 0 0 -3.4591 4.7853 -0.6608 H 0 0 0 0 0 0 -7.4216 8.1403 -1.8088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00595263 > -89.4225 > 7.0599e-05 > 1 > ZINC00595263-30 $$$$ ZINC00595435 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6989 13.0190 0.8074 C 0 0 0 0 0 0 1.6778 11.9423 0.3072 C 0 0 0 0 0 0 3.0884 12.1806 0.8614 C 0 0 0 0 0 0 1.2074 10.5269 0.6512 C 0 0 0 0 0 0 1.2237 9.4957 -0.3173 C 0 0 0 0 0 0 0.7966 8.1945 0.0114 C 0 0 0 0 0 0 0.3586 7.8959 1.3205 C 0 0 0 0 0 0 0.3429 8.9204 2.2905 C 0 0 0 0 0 0 0.7705 10.2191 1.9592 C 0 0 0 0 0 0 -0.0781 8.6615 3.5509 F 0 0 0 0 0 0 -0.1130 6.4960 1.6876 C 0 0 0 0 0 0 0.6094 5.4490 0.9739 N 0 0 0 0 0 0 0.0936 4.2630 0.6284 C 0 0 0 0 0 0 -1.0551 3.9389 0.9162 O 0 0 0 0 0 0 0.9943 3.3325 -0.0813 C 0 0 0 0 0 0 1.0223 1.9554 -0.1154 C 0 0 0 0 0 0 2.0303 1.4407 -0.9493 N 0 0 0 0 0 0 2.7273 2.4042 -1.5482 C 0 0 0 0 0 0 2.2139 4.0280 -1.1317 S 0 0 0 0 0 0 0.1851 1.1530 0.5888 O 0 0 0 0 0 0 0.1346 -0.1866 0.3002 C 0 0 0 0 0 0 0.9032 -1.1012 1.0652 C 0 0 0 0 0 0 0.8562 -2.4876 0.7926 C 0 0 0 0 0 0 0.0225 -2.9203 -0.2508 C 0 0 0 0 0 0 -0.7322 -2.0338 -0.9917 C 0 0 0 0 0 0 -0.7036 -0.6527 -0.7406 C 0 0 0 0 0 0 -1.4441 -2.7136 -1.9264 O 0 0 0 0 0 0 -1.1127 -4.0672 -1.7515 C 0 0 0 0 0 0 -0.1915 -4.1836 -0.6974 O 0 0 0 0 0 0 1.7670 12.1465 -1.0852 O 0 0 0 0 0 0 0.6309 13.0388 1.8946 H 0 0 0 0 0 0 1.0164 14.0156 0.4971 H 0 0 0 0 0 0 -0.3070 12.8576 0.4185 H 0 0 0 0 0 0 3.7978 11.4605 0.4522 H 0 0 0 0 0 0 3.4523 13.1779 0.6120 H 0 0 0 0 0 0 3.1112 12.0836 1.9470 H 0 0 0 0 0 0 1.5716 9.6901 -1.3220 H 0 0 0 0 0 0 0.8033 7.4309 -0.7529 H 0 0 0 0 0 0 0.7623 10.9745 2.7297 H 0 0 0 0 0 0 -1.1840 6.4400 1.4827 H 0 0 0 0 0 0 0.0087 6.3256 2.7582 H 0 0 0 0 0 0 1.5709 5.6307 0.7361 H 0 0 0 0 0 0 3.5325 2.1616 -2.2269 H 0 0 0 0 0 0 1.5337 -0.7318 1.8601 H 0 0 0 0 0 0 1.4397 -3.1923 1.3655 H 0 0 0 0 0 0 -1.2999 0.0314 -1.3250 H 0 0 0 0 0 0 -2.0127 -4.6361 -1.5153 H 0 0 0 0 0 0 -0.6698 -4.4564 -2.6689 H 0 0 0 0 0 0 0.9073 12.0159 -1.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00595435 > -3.12379 > 8.01506e-05 > 1 > ZINC00595435-31 $$$$ ZINC00595637 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 3.2984 6.8704 -5.1031 C 0 0 0 0 0 0 3.6581 5.5479 -5.4653 O 0 0 0 0 0 0 4.0494 4.7603 -4.3519 C 0 0 0 0 0 0 4.3931 3.3206 -4.7357 C 0 0 0 0 0 0 3.5465 2.8951 -3.6196 N 0 0 0 0 0 0 2.8803 4.1931 -3.5394 C 0 0 0 0 0 0 4.1173 2.3594 -2.4570 C 0 0 0 0 0 0 5.3217 2.1158 -2.4187 O 0 0 0 0 0 0 3.2330 2.1872 -1.3012 C 0 0 0 0 0 0 3.7932 2.5767 -0.0231 C 0 0 0 0 0 0 3.0824 2.5688 1.1240 C 0 0 0 0 0 0 1.6808 2.1147 1.0905 C 0 0 0 0 0 0 0.9785 2.0531 2.1033 O 0 0 0 0 0 0 1.1790 1.7754 -0.1355 N 0 0 0 0 0 0 1.9475 1.7379 -1.3396 C 0 0 0 0 0 0 1.2397 1.1098 -2.5049 C 0 0 0 0 0 0 1.8908 0.3480 -3.5067 C 0 0 0 0 0 0 1.1751 -0.1755 -4.6001 C 0 0 0 0 0 0 -0.2130 0.0273 -4.6972 C 0 0 0 0 0 0 -0.8877 0.7293 -3.6823 C 0 0 0 0 0 0 -0.1624 1.2469 -2.5904 C 0 0 0 0 0 0 -0.8732 1.8954 -1.4323 C 0 0 0 0 0 0 -0.2169 1.5147 -0.1804 N 0 0 1 0 0 0 2.0020 -1.0692 -5.8211 Cl 0 0 0 0 0 0 3.7639 2.9180 2.3928 C 0 0 0 0 0 0 5.0495 2.4001 2.6750 C 0 0 0 0 0 0 5.7127 2.7522 3.8667 C 0 0 0 0 0 0 5.0998 3.6277 4.7831 C 0 0 0 0 0 0 3.8227 4.1518 4.5068 C 0 0 0 0 0 0 3.1585 3.8016 3.3153 C 0 0 0 0 0 0 2.4524 6.8793 -4.4147 H 0 0 0 0 0 0 4.1348 7.3928 -4.6367 H 0 0 0 0 0 0 3.0105 7.4281 -5.9944 H 0 0 0 0 0 0 4.8288 5.2155 -3.7366 H 0 0 0 0 0 0 5.4574 3.0851 -4.6779 H 0 0 0 0 0 0 3.9706 3.0188 -5.6954 H 0 0 0 0 0 0 1.9331 4.1918 -4.0814 H 0 0 0 0 0 0 2.7809 4.6306 -2.5442 H 0 0 0 0 0 0 4.8303 2.8824 0.0096 H 0 0 0 0 0 0 2.9517 0.1571 -3.4596 H 0 0 0 0 0 0 -0.7595 -0.3780 -5.5363 H 0 0 0 0 0 0 -1.9603 0.8480 -3.7346 H 0 0 0 0 0 0 -1.9205 1.5933 -1.3962 H 0 0 0 0 0 0 -0.8427 2.9800 -1.5441 H 0 0 0 0 0 0 -0.4114 0.5531 0.0908 H 0 0 0 0 0 0 5.5317 1.7218 1.9858 H 0 0 0 0 0 0 6.6918 2.3478 4.0788 H 0 0 0 0 0 0 5.6076 3.8954 5.6985 H 0 0 0 0 0 0 3.3494 4.8218 5.2098 H 0 0 0 0 0 0 2.1781 4.2109 3.1171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00595637 > 66.8982 > 4.97532e-05 > 1 > 23_R_14_22_45 > 23_R_14_22_45 > ZINC00595637-32 $$$$ ZINC00597796 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4228 8.2425 -0.5494 C 0 0 0 0 0 0 0.4675 7.5412 0.3066 O 0 0 0 0 0 0 0.6214 6.1834 0.1241 C 0 0 0 0 0 0 1.5010 5.5264 1.0012 C 0 0 0 0 0 0 1.7338 4.1331 0.9058 C 0 0 0 0 0 0 1.0604 3.3894 -0.0957 C 0 0 0 0 0 0 0.1783 4.0361 -0.9998 C 0 0 0 0 0 0 -0.0362 5.4319 -0.8772 C 0 0 0 0 0 0 -0.4216 3.2672 -1.9800 O 0 0 0 0 0 0 -1.3375 3.8811 -2.8740 C 0 0 0 0 0 0 1.2945 1.9420 -0.2001 C 0 0 0 0 0 0 2.4920 1.2946 -0.4014 C 0 0 0 0 0 0 2.3273 -0.4392 -0.4564 S 0 0 0 0 0 0 0.6022 -0.2283 -0.1829 C 0 0 0 0 0 0 0.2238 1.0434 -0.0684 N 0 0 0 0 0 0 -0.3872 -1.2240 -0.0887 N 0 0 0 0 0 0 -0.2385 -2.5506 -0.1846 C 0 0 0 0 0 0 0.8398 -3.1347 -0.2404 O 0 0 0 0 0 0 -1.4956 -3.3229 -0.1228 C 0 0 0 0 0 0 -1.7457 -4.6073 0.2872 C 0 0 0 0 0 0 -3.1532 -4.8378 0.1256 C 0 0 0 0 0 0 -4.0186 -5.9291 0.3692 C 0 0 0 0 0 0 -5.3985 -5.8424 0.0894 C 0 0 0 0 0 0 -5.9432 -4.6583 -0.4442 C 0 0 0 0 0 0 -5.1061 -3.5557 -0.6979 C 0 0 0 0 0 0 -3.7334 -3.6518 -0.4115 C 0 0 0 0 0 0 -2.6922 -2.7586 -0.5535 N 0 0 0 0 0 0 -2.7582 -1.8537 -0.9915 H 0 0 0 0 0 0 2.5921 3.4545 1.7501 O 0 0 0 0 0 0 3.2128 4.1674 2.8101 C 0 0 0 0 0 0 -0.1031 8.1847 -1.5907 H 0 0 0 0 0 0 -1.4422 7.8644 -0.4610 H 0 0 0 0 0 0 -0.4371 9.2954 -0.2679 H 0 0 0 0 0 0 1.9909 6.1290 1.7498 H 0 0 0 0 0 0 -0.7037 5.9315 -1.5582 H 0 0 0 0 0 0 -2.1854 4.3146 -2.3420 H 0 0 0 0 0 0 -0.8526 4.6504 -3.4763 H 0 0 0 0 0 0 -1.7291 3.1279 -3.5575 H 0 0 0 0 0 0 3.4643 1.7475 -0.5129 H 0 0 0 0 0 0 -1.3172 -0.8914 0.0883 H 0 0 0 0 0 0 -1.0191 -5.3117 0.6649 H 0 0 0 0 0 0 -3.6106 -6.8426 0.7746 H 0 0 0 0 0 0 -6.0411 -6.6901 0.2834 H 0 0 0 0 0 0 -7.0013 -4.5985 -0.6585 H 0 0 0 0 0 0 -5.5202 -2.6473 -1.1075 H 0 0 0 0 0 0 3.8217 3.4792 3.3963 H 0 0 0 0 0 0 3.8725 4.9496 2.4324 H 0 0 0 0 0 0 2.4747 4.6072 3.4822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00597796 > 8.13291 > 6.23311e-05 > 1 > ZINC00597796-33 $$$$ ZINC00597878 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5566 3.0496 2.9995 C 0 0 0 0 0 0 -1.0199 2.6105 1.7135 N 0 0 0 0 0 0 -0.7114 1.3325 1.3700 C 0 0 0 0 0 0 -0.8886 0.0522 2.4392 S 0 0 0 0 0 0 -0.1464 1.1784 -0.0822 C 0 0 1 0 0 0 1.4012 0.9647 0.0702 C 0 0 0 0 0 0 2.1558 0.6737 -1.2490 C 0 0 0 0 0 0 1.5492 -0.5157 -1.9970 C 0 0 0 0 0 0 0.0376 -0.3328 -2.1752 C 0 0 0 0 0 0 -0.6576 -0.1384 -0.8084 C 0 0 2 0 0 0 -0.3139 -0.9766 -0.2000 H 0 0 0 0 0 0 -2.1891 -0.3494 -0.9421 C 0 0 0 0 0 0 -2.5991 -1.8304 -0.9731 C 0 0 0 0 0 0 -4.0570 -1.9458 -0.9667 N 0 0 2 0 0 0 -4.7429 -3.4257 -0.4408 S 0 0 0 0 0 0 -6.1937 -3.3038 -0.6318 O 0 0 0 0 0 0 -3.9813 -4.4987 -1.0960 O 0 0 0 0 0 0 -4.3832 -3.4560 1.3161 C 0 0 0 0 0 0 -4.0116 -4.6703 1.9250 C 0 0 0 0 0 0 -3.6882 -4.6931 3.2970 C 0 0 0 0 0 0 -3.7296 -3.5014 4.0496 C 0 0 0 0 0 0 -4.0956 -2.2866 3.4345 C 0 0 0 0 0 0 -4.4241 -2.2624 2.0641 C 0 0 0 0 0 0 -0.4902 2.4770 -0.8859 C 0 0 0 0 0 0 0.4813 3.4589 -1.2003 C 0 0 0 0 0 0 0.1031 4.6220 -1.8886 C 0 0 0 0 0 0 -1.2428 4.7889 -2.2403 C 0 0 0 0 0 0 -2.1892 3.8931 -1.9175 N 0 0 0 0 0 0 -1.8203 2.7740 -1.2707 C 0 0 0 0 0 0 -2.5110 2.5645 3.2097 H 0 0 0 0 0 0 -0.8643 2.8189 3.8107 H 0 0 0 0 0 0 -1.7204 4.1271 2.9903 H 0 0 0 0 0 0 -0.8796 3.3012 0.9875 H 0 0 0 0 0 0 1.8633 1.8045 0.5902 H 0 0 0 0 0 0 1.5877 0.1123 0.7264 H 0 0 0 0 0 0 3.2049 0.4694 -1.0317 H 0 0 0 0 0 0 2.1563 1.5351 -1.9135 H 0 0 0 0 0 0 1.7454 -1.4365 -1.4451 H 0 0 0 0 0 0 2.0312 -0.6327 -2.9686 H 0 0 0 0 0 0 -0.3571 -1.2105 -2.6868 H 0 0 0 0 0 0 -0.1655 0.5152 -2.8306 H 0 0 0 0 0 0 -2.7092 0.1085 -0.1010 H 0 0 0 0 0 0 -2.5594 0.1387 -1.8439 H 0 0 0 0 0 0 -2.2040 -2.3464 -1.8489 H 0 0 0 0 0 0 -2.1975 -2.3439 -0.0976 H 0 0 0 0 0 0 -4.4725 -1.7032 -1.8642 H 0 0 0 0 0 0 -3.9731 -5.5731 1.3326 H 0 0 0 0 0 0 -3.4017 -5.6217 3.7692 H 0 0 0 0 0 0 -3.4730 -3.5167 5.0994 H 0 0 0 0 0 0 -4.1133 -1.3719 4.0096 H 0 0 0 0 0 0 -4.6962 -1.3361 1.5801 H 0 0 0 0 0 0 1.5159 3.3637 -0.9133 H 0 0 0 0 0 0 0.8317 5.3771 -2.1451 H 0 0 0 0 0 0 -1.5704 5.6719 -2.7690 H 0 0 0 0 0 0 -2.6472 2.1430 -0.9971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M END > ZINC00597878 > 5_S_3_24_10_6 > 10_R_5_12_9_11 > -27.6435 > 8.55519e-05 > 1 > 5_S_3_24_10_6 > 10_R_5_12_9_11 > 14_R_15_13_46 > 5_S_3_24_10_6 > 10_R_5_12_9_11 > 14_R_15_13_46 > ZINC00597878-34 $$$$ ZINC00599071 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2756 -1.3728 4.6668 C 0 0 0 0 0 0 -4.6646 -2.5737 3.9585 C 0 0 0 0 0 0 -3.6276 -2.5444 3.2215 N 0 0 0 0 0 0 -3.0187 -1.2559 3.0733 N 0 0 0 0 0 0 -1.8592 -1.3245 2.5083 C 0 0 0 0 0 0 -1.0199 -0.2748 2.2093 N 0 0 0 0 0 0 0.1712 -0.7352 1.5183 C 0 0 1 0 0 0 1.0443 -0.5272 2.1380 H 0 0 0 0 0 0 -0.0760 -2.2321 1.4686 C 0 0 0 0 0 0 0.6723 -3.0505 0.9415 O 0 0 0 0 0 0 -1.2339 -2.4780 2.0691 N 0 0 0 0 0 0 0.3382 -0.1190 0.1154 C 0 0 0 0 0 0 0.1934 1.3947 0.1195 C 0 0 0 0 0 0 -1.0186 1.9953 -0.2785 C 0 0 0 0 0 0 -1.1572 3.3968 -0.2603 C 0 0 0 0 0 0 -0.0809 4.2189 0.1574 C 0 0 0 0 0 0 1.1258 3.6081 0.5522 C 0 0 0 0 0 0 1.2669 2.2075 0.5346 C 0 0 0 0 0 0 -0.1268 5.5946 0.2094 O 0 0 0 0 0 0 -1.3183 6.2485 -0.2093 C 0 0 0 0 0 0 -1.2136 7.7591 -0.0920 C 0 0 0 0 0 0 -0.3586 8.3473 0.8652 C 0 0 0 0 0 0 -0.2801 9.7495 0.9804 C 0 0 0 0 0 0 -1.0602 10.5701 0.1438 C 0 0 0 0 0 0 -1.9207 9.9882 -0.8067 C 0 0 0 0 0 0 -1.9997 8.5860 -0.9226 C 0 0 0 0 0 0 -0.9651 12.2861 0.2851 Cl 0 0 0 0 0 0 -5.3968 -3.8758 4.1916 C 0 0 0 0 0 0 -5.5688 -0.6159 3.9392 H 0 0 0 0 0 0 -6.1588 -1.6582 5.2376 H 0 0 0 0 0 0 -4.5524 -0.9331 5.3538 H 0 0 0 0 0 0 -1.2241 0.7089 2.2979 H 0 0 0 0 0 0 -1.6573 -3.3859 2.1722 H 0 0 0 0 0 0 -0.3931 -0.5436 -0.5750 H 0 0 0 0 0 0 1.3160 -0.3858 -0.2890 H 0 0 0 0 0 0 -1.8505 1.3830 -0.5971 H 0 0 0 0 0 0 -2.1016 3.8153 -0.5724 H 0 0 0 0 0 0 1.9532 4.2253 0.8710 H 0 0 0 0 0 0 2.2024 1.7627 0.8425 H 0 0 0 0 0 0 -1.5336 5.9910 -1.2477 H 0 0 0 0 0 0 -2.1606 5.9232 0.4031 H 0 0 0 0 0 0 0.2412 7.7234 1.5124 H 0 0 0 0 0 0 0.3779 10.1968 1.7108 H 0 0 0 0 0 0 -2.5200 10.6202 -1.4456 H 0 0 0 0 0 0 -2.6645 8.1478 -1.6528 H 0 0 0 0 0 0 -4.9139 -4.6934 3.6551 H 0 0 0 0 0 0 -5.4031 -4.1198 5.2538 H 0 0 0 0 0 0 -6.4259 -3.7976 3.8418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00599071 > 7_R_6_9_12_8 > -23.0736 > 7.64492e-05 > 1 > 7_R_6_9_12_8 > 7_R_6_9_12_8 > ZINC00599071-35 $$$$ ZINC00599332 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.3271 -6.0191 -3.5618 C 0 0 0 0 0 0 -0.8490 -5.4482 -2.3222 N 0 0 0 0 0 0 -1.5593 -4.2948 -2.2112 C 0 0 0 0 0 0 -1.9719 -3.3657 -3.5448 S 0 0 0 0 0 0 -1.9910 -3.9609 -0.7440 C 0 0 2 0 0 0 -3.4479 -4.5318 -0.6072 C 0 0 0 0 0 0 -4.2036 -4.1745 0.6956 C 0 0 0 0 0 0 -4.1903 -2.6720 0.9674 C 0 0 0 0 0 0 -2.7569 -2.1387 0.9220 C 0 0 0 0 0 0 -2.1151 -2.4000 -0.4621 C 0 0 1 0 0 0 -2.8208 -1.9880 -1.1850 H 0 0 0 0 0 0 -0.8246 -1.5553 -0.6129 C 0 0 0 0 0 0 -1.0567 -0.0494 -0.8379 C 0 0 0 0 0 0 0.2114 0.6813 -0.7386 N 0 0 2 0 0 0 0.6282 1.4518 0.7404 S 0 0 0 0 0 0 1.9089 2.1323 0.5098 O 0 0 0 0 0 0 -0.5575 2.1986 1.1838 O 0 0 0 0 0 0 0.8933 0.0741 1.8559 C 0 0 0 0 0 0 -0.0553 -0.2141 2.8579 C 0 0 0 0 0 0 0.1273 -1.3406 3.6862 C 0 0 0 0 0 0 1.2521 -2.1710 3.5103 C 0 0 0 0 0 0 2.2015 -1.8740 2.5119 C 0 0 0 0 0 0 2.0243 -0.7476 1.6818 C 0 0 0 0 0 0 1.4171 -3.2570 4.3003 F 0 0 0 0 0 0 -0.9692 -4.6452 0.2258 C 0 0 0 0 0 0 -1.3267 -5.6942 1.1066 C 0 0 0 0 0 0 -0.3561 -6.2647 1.9448 C 0 0 0 0 0 0 0.9601 -5.7883 1.8763 C 0 0 0 0 0 0 1.3379 -4.8357 1.0086 N 0 0 0 0 0 0 0.4012 -4.2834 0.2192 C 0 0 0 0 0 0 0.3595 -5.3267 -4.0512 H 0 0 0 0 0 0 0.2157 -6.9408 -3.3522 H 0 0 0 0 0 0 -1.1364 -6.2526 -4.2552 H 0 0 0 0 0 0 -0.6448 -5.9200 -1.4511 H 0 0 0 0 0 0 -4.0581 -4.1419 -1.4246 H 0 0 0 0 0 0 -3.4565 -5.6125 -0.7557 H 0 0 0 0 0 0 -5.2352 -4.5214 0.6236 H 0 0 0 0 0 0 -3.7888 -4.6787 1.5647 H 0 0 0 0 0 0 -4.8036 -2.1537 0.2285 H 0 0 0 0 0 0 -4.6390 -2.4643 1.9398 H 0 0 0 0 0 0 -2.1580 -2.5962 1.7110 H 0 0 0 0 0 0 -2.7869 -1.0748 1.1512 H 0 0 0 0 0 0 -0.2329 -1.9071 -1.4570 H 0 0 0 0 0 0 -0.2151 -1.7033 0.2732 H 0 0 0 0 0 0 -1.7709 0.3715 -0.1310 H 0 0 0 0 0 0 -1.4807 0.1101 -1.8304 H 0 0 0 0 0 0 0.3316 1.3513 -1.4970 H 0 0 0 0 0 0 -0.9218 0.4201 2.9757 H 0 0 0 0 0 0 -0.5959 -1.5753 4.4532 H 0 0 0 0 0 0 3.0543 -2.5229 2.3756 H 0 0 0 0 0 0 2.7339 -0.5167 0.9005 H 0 0 0 0 0 0 -2.3216 -6.1033 1.1499 H 0 0 0 0 0 0 -0.6128 -7.0559 2.6339 H 0 0 0 0 0 0 1.7320 -6.2031 2.5077 H 0 0 0 0 0 0 0.7930 -3.5619 -0.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 M END > ZINC00599332 > 5_R_3_25_10_6 > 10_S_5_12_9_11 > -34.1621 > 0.000125703 > 1 > 5_R_3_25_10_6 > 10_S_5_12_9_11 > 14_R_15_13_47 > 5_R_3_25_10_6 > 10_S_5_12_9_11 > 14_R_15_13_47 > ZINC00599332-36 $$$$ ZINC00599334 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.3698 -0.8826 -3.0630 C 0 0 0 0 0 0 -1.6404 -0.0623 -1.8847 N 0 0 0 0 0 0 -2.8630 0.3609 -1.4691 C 0 0 0 0 0 0 -4.2746 -0.0534 -2.2750 S 0 0 0 0 0 0 -2.8321 1.2217 -0.1622 C 0 0 2 0 0 0 -3.3160 0.2743 0.9926 C 0 0 0 0 0 0 -3.4845 0.9506 2.3743 C 0 0 0 0 0 0 -4.3993 2.1741 2.2972 C 0 0 0 0 0 0 -3.9355 3.1274 1.1910 C 0 0 0 0 0 0 -3.8924 2.4048 -0.1765 C 0 0 1 0 0 0 -4.8777 1.9497 -0.2889 H 0 0 0 0 0 0 -3.7968 3.4391 -1.3258 C 0 0 0 0 0 0 -5.1271 4.1438 -1.6518 C 0 0 0 0 0 0 -4.9357 5.1648 -2.6876 N 0 0 2 0 0 0 -4.6320 6.7901 -2.2219 S 0 0 0 0 0 0 -4.5477 7.5796 -3.4577 O 0 0 0 0 0 0 -5.5828 7.1300 -1.1542 O 0 0 0 0 0 0 -3.0037 6.7436 -1.5046 C 0 0 0 0 0 0 -1.8308 6.5123 -2.1735 C 0 0 0 0 0 0 -0.6996 6.4587 -1.3044 C 0 0 0 0 0 0 -1.0298 6.6619 0.0116 C 0 0 0 0 0 0 -2.7446 6.9238 0.2111 S 0 0 0 0 0 0 -1.3663 1.7311 0.0580 C 0 0 0 0 0 0 -0.5201 1.2038 1.0639 C 0 0 0 0 0 0 0.7969 1.6723 1.1883 C 0 0 0 0 0 0 1.2506 2.6513 0.2951 C 0 0 0 0 0 0 0.4843 3.1374 -0.6939 N 0 0 0 0 0 0 -0.7822 2.6969 -0.7992 C 0 0 0 0 0 0 -1.7156 -0.3864 -3.9712 H 0 0 0 0 0 0 -0.2985 -1.0580 -3.1612 H 0 0 0 0 0 0 -1.8664 -1.8510 -2.9869 H 0 0 0 0 0 0 -0.8587 0.2532 -1.3255 H 0 0 0 0 0 0 -4.2916 -0.1422 0.7346 H 0 0 0 0 0 0 -2.6691 -0.5994 1.0787 H 0 0 0 0 0 0 -3.8971 0.2325 3.0840 H 0 0 0 0 0 0 -2.5302 1.2615 2.7936 H 0 0 0 0 0 0 -5.4252 1.8568 2.1032 H 0 0 0 0 0 0 -4.4149 2.6917 3.2574 H 0 0 0 0 0 0 -4.6169 3.9771 1.1631 H 0 0 0 0 0 0 -2.9557 3.5411 1.4341 H 0 0 0 0 0 0 -3.0519 4.1810 -1.0554 H 0 0 0 0 0 0 -3.4489 2.9678 -2.2444 H 0 0 0 0 0 0 -5.8481 3.4103 -2.0149 H 0 0 0 0 0 0 -5.5709 4.6019 -0.7676 H 0 0 0 0 0 0 -5.6912 5.1660 -3.3704 H 0 0 0 0 0 0 -1.7635 6.3640 -3.2413 H 0 0 0 0 0 0 0.2999 6.2654 -1.6687 H 0 0 0 0 0 0 -0.3760 6.6683 0.8721 H 0 0 0 0 0 0 -0.8374 0.4269 1.7403 H 0 0 0 0 0 0 1.4526 1.2873 1.9555 H 0 0 0 0 0 0 2.2588 3.0334 0.3596 H 0 0 0 0 0 0 -1.3019 3.0876 -1.6564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 M END > ZINC00599334 > 5_R_3_23_10_6 > 10_S_5_12_9_11 > -32.0607 > 9.50602e-05 > 1 > 5_R_3_23_10_6 > 10_S_5_12_9_11 > 14_R_15_13_45 > 5_R_3_23_10_6 > 10_S_5_12_9_11 > 14_R_15_13_45 > ZINC00599334-37 $$$$ ZINC00602001 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.6083 1.3486 3.4025 C 0 0 0 0 0 0 1.1139 1.6680 3.6097 C 0 0 0 0 0 0 0.3616 0.4776 4.2719 C 0 0 2 0 0 0 0.4305 -0.4171 3.6572 H 0 0 0 0 0 0 -1.1042 0.8120 4.6674 C 0 0 1 0 0 0 -1.4135 0.0700 5.4062 H 0 0 0 0 0 0 -1.1139 2.1715 5.3716 C 0 0 0 0 0 0 -2.1680 2.4993 6.2547 C 0 0 0 0 0 0 -2.2132 3.7534 6.8932 C 0 0 0 0 0 0 -1.1787 4.6828 6.6758 C 0 0 0 0 0 0 -0.1013 4.3477 5.8345 C 0 0 0 0 0 0 -0.0557 3.0989 5.1836 C 0 0 0 0 0 0 1.0735 2.8265 4.4433 O 0 0 0 0 0 0 -3.3245 4.0836 7.7711 C 0 0 0 0 0 0 -4.2089 4.3460 8.4689 N 0 0 0 0 0 0 -2.0984 0.6993 3.5694 N 0 0 0 0 0 0 -2.0051 -0.4393 2.6500 C 0 0 0 0 0 0 -2.3794 -1.7537 3.2586 C 0 0 0 0 0 0 -3.5378 -2.3696 3.0005 N 0 0 0 0 0 0 -4.2577 -2.0275 2.3806 H 0 0 0 0 0 0 -3.5738 -3.5376 3.7465 C 0 0 0 0 0 0 -2.3886 -3.5619 4.4453 C 0 0 0 0 0 0 -1.6417 -2.4265 4.1318 N 0 0 0 0 0 0 -3.3132 1.2743 3.6690 C 0 0 0 0 0 0 -3.5608 2.5025 3.0219 C 0 0 0 0 0 0 -4.8243 3.1157 3.1262 C 0 0 0 0 0 0 -5.8463 2.5015 3.8743 C 0 0 0 0 0 0 -5.6058 1.2732 4.5185 C 0 0 0 0 0 0 -4.3429 0.6592 4.4148 C 0 0 0 0 0 0 -7.3927 3.2524 3.9999 Cl 0 0 0 0 0 0 1.0662 0.1349 5.4496 O 0 0 0 0 0 0 0.5184 2.0727 2.2481 C 0 0 0 0 0 0 2.7389 0.4558 2.7908 H 0 0 0 0 0 0 3.1234 1.1761 4.3476 H 0 0 0 0 0 0 3.1252 2.1709 2.9077 H 0 0 0 0 0 0 -2.9571 1.7844 6.4351 H 0 0 0 0 0 0 -1.1997 5.6466 7.1647 H 0 0 0 0 0 0 0.7064 5.0510 5.6919 H 0 0 0 0 0 0 -2.6718 -0.2570 1.8057 H 0 0 0 0 0 0 -1.0200 -0.5228 2.1966 H 0 0 0 0 0 0 -4.4023 -4.2313 3.7273 H 0 0 0 0 0 0 -2.0177 -4.2986 5.1441 H 0 0 0 0 0 0 -2.7803 2.9858 2.4536 H 0 0 0 0 0 0 -5.0097 4.0598 2.6356 H 0 0 0 0 0 0 -6.3895 0.8061 5.0965 H 0 0 0 0 0 0 -4.1626 -0.2776 4.9234 H 0 0 0 0 0 0 1.1604 0.9380 5.9423 H 0 0 0 0 0 0 0.5116 1.2338 1.5528 H 0 0 0 0 0 0 -0.5015 2.4386 2.3444 H 0 0 0 0 0 0 1.0958 2.8765 1.7911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC00602001 > 3_S_31_2_5_4 > 5_R_16_3_7_6 > 14.4355 > 8.54182e-05 > 1 > 3_S_31_2_5_4 > 5_R_16_3_7_6 > 3_S_31_2_5_4 > 5_R_16_3_7_6 > ZINC00602001-38 $$$$ ZINC00603168 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.0197 2.1115 10.3434 C 0 0 0 0 0 0 -6.0764 2.5525 9.3788 O 0 0 0 0 0 0 -5.5531 3.8256 9.4910 C 0 0 0 0 0 0 -5.8714 4.7062 10.5531 C 0 0 0 0 0 0 -5.3007 5.9890 10.6163 C 0 0 0 0 0 0 -4.3967 6.4271 9.6313 C 0 0 0 0 0 0 -4.0836 5.5527 8.5685 C 0 0 0 0 0 0 -4.6537 4.2445 8.4760 C 0 0 0 0 0 0 -4.2476 3.4948 7.3715 N 0 0 0 0 0 0 -3.4233 4.2150 6.6053 C 0 0 0 0 0 0 -3.0118 5.8245 7.1892 S 0 0 0 0 0 0 -2.8338 3.7146 5.4208 N 0 0 0 0 0 0 -3.2652 2.7394 4.6056 C 0 0 0 0 0 0 -4.3678 2.1985 4.6620 O 0 0 0 0 0 0 -2.3268 2.4329 3.4735 C 0 0 0 0 0 0 -2.8446 2.1334 2.1949 C 0 0 0 0 0 0 -1.9775 1.8403 1.1241 C 0 0 0 0 0 0 -0.5815 1.8290 1.3218 C 0 0 0 0 0 0 -0.0597 2.1077 2.6019 C 0 0 0 0 0 0 -0.9261 2.4047 3.6730 C 0 0 0 0 0 0 0.3491 1.4969 0.1697 C 0 0 0 0 0 0 0.0178 2.1868 -1.0178 O 0 0 0 0 0 0 -3.8110 7.7745 9.7302 C 0 0 0 0 0 0 -2.4118 7.9576 9.7865 C 0 0 0 0 0 0 -1.8565 9.2481 9.8890 C 0 0 0 0 0 0 -2.6990 10.3742 9.9401 C 0 0 0 0 0 0 -4.0953 10.2054 9.8901 C 0 0 0 0 0 0 -4.6450 8.9124 9.7878 C 0 0 0 0 0 0 -7.3439 1.1019 10.0907 H 0 0 0 0 0 0 -6.5828 2.0758 11.3422 H 0 0 0 0 0 0 -7.9060 2.7474 10.3560 H 0 0 0 0 0 0 -6.5524 4.4175 11.3386 H 0 0 0 0 0 0 -5.5514 6.6441 11.4395 H 0 0 0 0 0 0 -1.9949 4.1768 5.1144 H 0 0 0 0 0 0 -3.9140 2.1330 2.0340 H 0 0 0 0 0 0 -2.3832 1.6236 0.1461 H 0 0 0 0 0 0 1.0076 2.0883 2.7682 H 0 0 0 0 0 0 -0.5052 2.5936 4.6499 H 0 0 0 0 0 0 0.3062 0.4229 -0.0157 H 0 0 0 0 0 0 1.3790 1.7350 0.4387 H 0 0 0 0 0 0 0.6222 1.9306 -1.6973 H 0 0 0 0 0 0 -1.7578 7.0984 9.7525 H 0 0 0 0 0 0 -0.7842 9.3729 9.9296 H 0 0 0 0 0 0 -2.2753 11.3652 10.0182 H 0 0 0 0 0 0 -4.7458 11.0673 9.9288 H 0 0 0 0 0 0 -5.7180 8.7924 9.7462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00603168 > 21.0731 > 9.2053e-05 > 1 > ZINC00603168-39 $$$$ ZINC00603301 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0645 4.7092 0.5212 C 0 0 0 0 0 0 0.5037 3.7457 -0.5434 C 0 0 0 0 0 0 0.8310 4.4496 -1.8772 C 0 0 0 0 0 0 1.6409 2.9117 -0.0358 N 0 0 0 0 0 0 1.5081 1.4845 -0.0078 C 0 0 0 0 0 0 2.5170 0.6764 0.4288 C 0 0 0 0 0 0 3.7661 1.2767 0.9354 C 0 0 0 0 0 0 4.8188 0.4897 1.4639 C 0 0 0 0 0 0 5.9975 1.0914 1.9423 C 0 0 0 0 0 0 6.1373 2.4890 1.9020 C 0 0 0 0 0 0 5.0939 3.2792 1.3865 C 0 0 0 0 0 0 3.9059 2.6794 0.9053 C 0 0 0 0 0 0 2.7933 3.5341 0.3638 C 0 0 0 0 0 0 2.9680 4.7548 0.3114 O 0 0 0 0 0 0 2.3569 -0.7936 0.4758 C 0 0 0 0 0 0 1.5314 -1.3862 1.4550 C 0 0 0 0 0 0 1.3871 -2.7870 1.4976 C 0 0 0 0 0 0 2.0721 -3.5951 0.5701 C 0 0 0 0 0 0 2.9042 -3.0051 -0.4005 C 0 0 0 0 0 0 3.0503 -1.6046 -0.4477 C 0 0 0 0 0 0 1.9339 -4.9404 0.6133 F 0 0 0 0 0 0 0.2785 0.8692 -0.5030 C 0 0 0 0 0 0 0.2111 0.1483 -1.6378 C 0 0 0 0 0 0 -1.0334 -0.5254 -2.1915 C 0 0 2 0 0 0 -0.8154 -1.5933 -2.2388 H 0 0 0 0 0 0 -1.3443 -0.0206 -3.6055 C 0 0 0 0 0 0 -2.5717 -0.7529 -4.1461 C 0 0 2 0 0 0 -2.8506 -0.3089 -5.1027 H 0 0 0 0 0 0 -3.7569 -0.6236 -3.1737 C 0 0 0 0 0 0 -3.4203 -0.6593 -1.6715 C 0 0 0 0 0 0 -4.3164 -0.8357 -0.8503 O 0 0 0 0 0 0 -2.1460 -0.3613 -1.3139 O 0 0 0 0 0 0 -2.2441 -2.1093 -4.3956 O 0 0 0 0 0 0 0.6218 5.5196 0.7668 H 0 0 0 0 0 0 -0.9868 5.1729 0.1701 H 0 0 0 0 0 0 -0.2991 4.1793 1.4449 H 0 0 0 0 0 0 -0.3595 3.1365 -0.7908 H 0 0 0 0 0 0 -0.0568 4.9289 -2.2906 H 0 0 0 0 0 0 1.5887 5.2253 -1.7661 H 0 0 0 0 0 0 1.1911 3.7354 -2.6184 H 0 0 0 0 0 0 4.7369 -0.5860 1.5147 H 0 0 0 0 0 0 6.7930 0.4793 2.3423 H 0 0 0 0 0 0 7.0403 2.9559 2.2689 H 0 0 0 0 0 0 5.2077 4.3544 1.3638 H 0 0 0 0 0 0 1.0041 -0.7676 2.1667 H 0 0 0 0 0 0 0.7511 -3.2457 2.2399 H 0 0 0 0 0 0 3.4286 -3.6315 -1.1065 H 0 0 0 0 0 0 3.6902 -1.1531 -1.1919 H 0 0 0 0 0 0 -0.6179 0.9957 0.0884 H 0 0 0 0 0 0 1.1082 0.0137 -2.2249 H 0 0 0 0 0 0 -1.5303 1.0542 -3.5807 H 0 0 0 0 0 0 -0.4900 -0.1756 -4.2661 H 0 0 0 0 0 0 -4.5142 -1.3784 -3.3848 H 0 0 0 0 0 0 -4.2395 0.3391 -3.3427 H 0 0 0 0 0 0 -2.9621 -2.5335 -4.8452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 55 1 0 0 0 M END > ZINC00603301 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > 60.2951 > 4.35321e-05 > 1 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > ZINC00603301-40 $$$$ ZINC00607281 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.1511 -3.3286 3.3890 C 0 0 0 0 0 0 -3.5343 -3.0810 2.0046 C 0 0 0 0 0 0 -3.5863 -4.3305 1.1131 C 0 0 0 0 0 0 -4.1763 -1.8968 1.3237 C 0 0 0 0 0 0 -3.5828 -0.6629 0.9290 C 0 0 0 0 0 0 -4.6161 0.0200 0.3447 C 0 0 0 0 0 0 -5.7547 -0.7693 0.4227 N 0 0 0 0 0 0 -5.4626 -1.9508 1.0191 N 0 0 0 0 0 0 -7.0830 -0.4948 -0.0061 C 0 0 0 0 0 0 -8.0543 -1.4715 0.0722 C 0 0 0 0 0 0 -9.2129 -0.8775 -0.4050 N 0 0 0 0 0 0 -10.1235 -1.3059 -0.4837 H 0 0 0 0 0 0 -8.9051 0.3802 -0.7353 C 0 0 0 0 0 0 -7.6313 0.6832 -0.5213 N 0 0 0 0 0 0 -4.5974 1.3408 -0.2742 C 0 0 0 0 0 0 -4.3678 2.4911 0.5103 C 0 0 0 0 0 0 -4.3172 3.7661 -0.0877 C 0 0 0 0 0 0 -4.4937 3.8986 -1.4774 C 0 0 0 0 0 0 -4.7162 2.7568 -2.2687 C 0 0 0 0 0 0 -4.7630 1.4828 -1.6689 C 0 0 0 0 0 0 -4.4460 5.1223 -2.0534 F 0 0 0 0 0 0 -2.1533 -0.2136 1.0948 C 0 0 0 0 0 0 -1.3566 -0.3821 -0.2085 C 0 0 0 0 0 0 0.1126 0.0533 -0.0773 C 0 0 1 0 0 0 0.5577 -0.4770 0.7659 H 0 0 0 0 0 0 0.9193 -0.2714 -1.3415 C 0 0 0 0 0 0 2.3587 0.2077 -1.1589 C 0 0 1 0 0 0 2.8954 0.0705 -2.0986 H 0 0 0 0 0 0 2.3914 1.6987 -0.7806 C 0 0 0 0 0 0 1.2778 2.1909 0.1619 C 0 0 0 0 0 0 1.3952 3.2716 0.7336 O 0 0 0 0 0 0 0.1441 1.4470 0.2218 O 0 0 0 0 0 0 3.0067 -0.5945 -0.1861 O 0 0 0 0 0 0 -5.2127 -3.5653 3.3100 H 0 0 0 0 0 0 -3.6603 -4.1566 3.9000 H 0 0 0 0 0 0 -4.0571 -2.4439 4.0192 H 0 0 0 0 0 0 -2.4799 -2.8603 2.1662 H 0 0 0 0 0 0 -3.0995 -4.1440 0.1556 H 0 0 0 0 0 0 -3.0845 -5.1751 1.5846 H 0 0 0 0 0 0 -4.6162 -4.6245 0.9078 H 0 0 0 0 0 0 -7.9934 -2.4915 0.4237 H 0 0 0 0 0 0 -9.6206 1.0843 -1.1357 H 0 0 0 0 0 0 -4.2303 2.3919 1.5770 H 0 0 0 0 0 0 -4.1427 4.6437 0.5166 H 0 0 0 0 0 0 -4.8535 2.8618 -3.3342 H 0 0 0 0 0 0 -4.9390 0.6079 -2.2770 H 0 0 0 0 0 0 -1.6569 -0.7594 1.8965 H 0 0 0 0 0 0 -2.1200 0.8315 1.4040 H 0 0 0 0 0 0 -1.8350 0.1852 -1.0080 H 0 0 0 0 0 0 -1.3951 -1.4299 -0.5089 H 0 0 0 0 0 0 0.8990 -1.3428 -1.5458 H 0 0 0 0 0 0 0.4694 0.2208 -2.2051 H 0 0 0 0 0 0 3.3588 1.9695 -0.3580 H 0 0 0 0 0 0 2.2866 2.2892 -1.6908 H 0 0 0 0 0 0 3.9283 -0.3772 -0.1588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 55 1 0 0 0 M END > ZINC00607281 > 24_S_32_26_23_25 > 27_S_33_29_26_28 > 13.989 > 7.38787e-05 > 1 > 24_S_32_26_23_25 > 27_S_33_29_26_28 > 24_S_32_26_23_25 > 27_S_33_29_26_28 > ZINC00607281-41 $$$$ ZINC00612151 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.7445 2.7697 0.4635 C 0 0 0 0 0 0 -1.1047 1.5220 -0.1162 C 0 0 0 0 0 0 0.0456 0.8093 -0.3077 C 0 0 0 0 0 0 1.1112 1.5763 0.1351 N 0 0 0 0 0 0 0.6145 2.7804 0.6074 C 0 0 0 0 0 0 2.4717 1.1958 0.1098 C 0 0 0 0 0 0 2.8449 -0.1269 0.4287 C 0 0 0 0 0 0 4.2016 -0.5079 0.4056 C 0 0 0 0 0 0 5.2015 0.4291 0.0515 C 0 0 0 0 0 0 4.8234 1.7556 -0.2510 C 0 0 0 0 0 0 3.4671 2.1367 -0.2272 C 0 0 0 0 0 0 6.6542 0.0477 0.0359 C 0 0 0 0 0 0 7.5368 0.8637 0.2956 O 0 0 0 0 0 0 6.9205 -1.2014 -0.3565 N 0 0 0 0 0 0 8.2580 -1.6188 -0.4953 N 0 0 0 0 0 0 8.7274 -2.8839 -0.4396 C 0 0 0 0 0 0 10.3176 -3.2304 -0.7548 S 0 0 0 0 0 0 7.7617 -3.7717 -0.0999 N 0 0 0 0 0 0 7.9426 -5.2082 0.0515 C 0 0 0 0 0 0 6.5729 -5.8796 -0.0959 C 0 0 1 0 0 0 6.2345 -5.8109 -1.1318 H 0 0 0 0 0 0 6.5263 -7.3412 0.3616 C 0 0 0 0 0 0 5.2219 -7.4487 1.1421 C 0 0 0 0 0 0 4.5309 -6.1107 0.8975 C 0 0 0 0 0 0 5.6157 -5.2141 0.7211 O 0 0 0 0 0 0 -1.4097 3.5733 0.7462 H 0 0 0 0 0 0 -2.0999 1.1839 -0.3676 H 0 0 0 0 0 0 0.2025 -0.1739 -0.7273 H 0 0 0 0 0 0 1.2740 3.5353 1.0113 H 0 0 0 0 0 0 2.0907 -0.8476 0.7097 H 0 0 0 0 0 0 4.4620 -1.5203 0.6788 H 0 0 0 0 0 0 5.5791 2.4867 -0.5045 H 0 0 0 0 0 0 3.1939 3.1524 -0.4736 H 0 0 0 0 0 0 6.2519 -1.8530 -0.7341 H 0 0 0 0 0 0 8.8728 -0.8222 -0.6284 H 0 0 0 0 0 0 6.8565 -3.4350 0.1874 H 0 0 0 0 0 0 8.6355 -5.6108 -0.6888 H 0 0 0 0 0 0 8.3655 -5.4013 1.0382 H 0 0 0 0 0 0 6.5492 -8.0176 -0.4935 H 0 0 0 0 0 0 7.3705 -7.5929 1.0050 H 0 0 0 0 0 0 4.6081 -8.2954 0.8330 H 0 0 0 0 0 0 5.4376 -7.5621 2.2054 H 0 0 0 0 0 0 3.9291 -6.1425 -0.0125 H 0 0 0 0 0 0 3.8873 -5.8105 1.7250 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00612151 > 20_R_25_19_22_21 > -9.89583 > 9.51176e-05 > 1 > 20_R_25_19_22_21 > 20_R_25_19_22_21 > ZINC00612151-42 $$$$ ZINC00612356 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.7841 13.1824 0.8332 C 0 0 0 0 0 0 -10.0247 11.6770 0.6907 C 0 0 0 0 0 0 -8.7817 11.0224 0.5072 O 0 0 0 0 0 0 -8.7540 9.6846 0.3530 C 0 0 0 0 0 0 -9.7631 8.9773 0.3704 O 0 0 0 0 0 0 -7.3750 9.1471 0.1621 C 0 0 0 0 0 0 -7.1936 7.7586 -0.0283 C 0 0 0 0 0 0 -5.9055 7.2203 -0.2166 C 0 0 0 0 0 0 -4.7768 8.0640 -0.2329 C 0 0 0 0 0 0 -4.9477 9.4499 -0.0184 C 0 0 0 0 0 0 -6.2361 9.9878 0.1682 C 0 0 0 0 0 0 -3.4964 7.4661 -0.3752 N 0 0 0 0 0 0 -2.4459 7.8561 -1.1474 C 0 0 0 0 0 0 -2.3911 9.0794 -2.2685 S 0 0 0 0 0 0 -1.3625 7.0757 -0.9439 N 0 0 0 0 0 0 -1.1995 6.0820 0.0435 N 0 0 0 0 0 0 -0.3382 5.0765 -0.1298 C 0 0 0 0 0 0 0.2879 4.9060 -1.1766 O 0 0 0 0 0 0 -0.1803 4.1745 1.0689 C 0 0 0 0 0 0 0.7102 3.0827 1.0213 C 0 0 0 0 0 0 0.8417 2.2572 2.1487 C 0 0 0 0 0 0 0.0765 2.5526 3.2881 C 0 0 0 0 0 0 -0.7864 3.6590 3.2518 C 0 0 0 0 0 0 -0.9182 4.4555 2.1731 N 0 0 0 0 0 0 -10.7252 13.7136 0.9753 H 0 0 0 0 0 0 -9.1452 13.3979 1.6898 H 0 0 0 0 0 0 -9.3022 13.5878 -0.0568 H 0 0 0 0 0 0 -10.6771 11.4789 -0.1612 H 0 0 0 0 0 0 -10.5202 11.2884 1.5817 H 0 0 0 0 0 0 -8.0490 7.0972 -0.0327 H 0 0 0 0 0 0 -5.7961 6.1554 -0.3613 H 0 0 0 0 0 0 -4.0941 10.1121 0.0020 H 0 0 0 0 0 0 -6.3346 11.0535 0.3163 H 0 0 0 0 0 0 -3.4012 6.5595 0.0515 H 0 0 0 0 0 0 -0.5311 7.1601 -1.5183 H 0 0 0 0 0 0 -1.6077 6.2899 0.9446 H 0 0 0 0 0 0 1.2838 2.8858 0.1255 H 0 0 0 0 0 0 1.5167 1.4137 2.1395 H 0 0 0 0 0 0 0.1485 1.9424 4.1763 H 0 0 0 0 0 0 -1.3882 3.9123 4.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC00612356 > -34.006 > 0.00012691 > 1 > ZINC00612356-43 $$$$ ZINC00622650 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.2295 6.6812 0.0177 C 0 0 0 0 0 0 4.1768 5.6247 0.0327 C 0 0 0 0 0 0 2.8417 5.6000 -0.2479 C 0 0 0 0 0 0 2.4299 4.2454 -0.0862 C 0 0 0 0 0 0 3.4500 3.5198 0.3528 N 0 0 0 0 0 0 4.5594 4.3776 0.4156 O 0 0 0 0 0 0 1.1214 3.6083 -0.2718 C 0 0 0 0 0 0 0.4921 3.0267 0.8508 C 0 0 0 0 0 0 -0.7784 2.4302 0.7346 C 0 0 0 0 0 0 -1.4305 2.4081 -0.5120 C 0 0 0 0 0 0 -0.8069 2.9751 -1.6395 C 0 0 0 0 0 0 0.4655 3.5707 -1.5280 C 0 0 0 0 0 0 1.1861 4.2380 -2.9504 Cl 0 0 0 0 0 0 2.0210 6.7589 -0.7161 C 0 0 0 0 0 0 2.5264 7.6672 -1.3717 O 0 0 0 0 0 0 0.7346 6.7636 -0.3447 N 0 0 0 0 0 0 -0.2346 7.7713 -0.7666 C 0 0 0 0 0 0 -0.6924 7.5499 -2.2190 C 0 0 0 0 0 0 -1.6786 8.5793 -2.6631 C 0 0 0 0 0 0 -1.2994 9.6445 -3.3917 N 0 0 0 0 0 0 -0.3567 9.8255 -3.6988 H 0 0 0 0 0 0 -2.4335 10.4039 -3.6183 C 0 0 0 0 0 0 -2.6883 11.6054 -4.3022 C 0 0 0 0 0 0 -4.0054 12.1072 -4.3295 C 0 0 0 0 0 0 -5.0446 11.4086 -3.6778 C 0 0 0 0 0 0 -4.7762 10.2029 -2.9935 C 0 0 0 0 0 0 -3.4673 9.6809 -2.9529 C 0 0 0 0 0 0 -2.9723 8.5355 -2.3507 N 0 0 0 0 0 0 6.1795 6.2939 0.3858 H 0 0 0 0 0 0 5.3840 7.0523 -0.9955 H 0 0 0 0 0 0 4.9393 7.5238 0.6446 H 0 0 0 0 0 0 0.9948 3.0391 1.8079 H 0 0 0 0 0 0 -1.2499 1.9869 1.6007 H 0 0 0 0 0 0 -2.4049 1.9498 -0.6063 H 0 0 0 0 0 0 -1.3039 2.9499 -2.5986 H 0 0 0 0 0 0 0.3998 6.0219 0.2499 H 0 0 0 0 0 0 -1.0971 7.7307 -0.1005 H 0 0 0 0 0 0 0.1948 8.7690 -0.6564 H 0 0 0 0 0 0 0.1616 7.5609 -2.8977 H 0 0 0 0 0 0 -1.1533 6.5665 -2.3213 H 0 0 0 0 0 0 -1.8917 12.1373 -4.7992 H 0 0 0 0 0 0 -4.2224 13.0301 -4.8509 H 0 0 0 0 0 0 -6.0529 11.7987 -3.7026 H 0 0 0 0 0 0 -5.5658 9.6648 -2.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00622650 > -2.63308 > 9.42233e-05 > 1 > ZINC00622650-44 $$$$ ZINC00622650 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.4399 7.9149 1.3953 C 0 0 0 0 0 0 2.7601 6.6210 1.0969 C 0 0 0 0 0 0 1.9397 6.1747 0.1004 C 0 0 0 0 0 0 1.6138 4.8273 0.4345 C 0 0 0 0 0 0 2.2255 4.4867 1.5578 N 0 0 0 0 0 0 2.9576 5.6071 1.9785 O 0 0 0 0 0 0 0.7132 3.8659 -0.2062 C 0 0 0 0 0 0 -0.5376 3.6104 0.3959 C 0 0 0 0 0 0 -1.4360 2.6905 -0.1790 C 0 0 0 0 0 0 -1.0855 2.0142 -1.3625 C 0 0 0 0 0 0 0.1631 2.2576 -1.9662 C 0 0 0 0 0 0 1.0639 3.1773 -1.3927 C 0 0 0 0 0 0 2.5803 3.4506 -2.1761 Cl 0 0 0 0 0 0 1.4187 6.9888 -1.0357 C 0 0 0 0 0 0 1.0557 8.1536 -0.8702 O 0 0 0 0 0 0 1.3986 6.4023 -2.2367 N 0 0 0 0 0 0 1.0335 7.0432 -3.5008 C 0 0 0 0 0 0 -0.4787 6.9667 -3.8256 C 0 0 0 0 0 0 -1.2848 8.1569 -3.3797 C 0 0 0 0 0 0 -2.4226 8.6206 -3.9763 N 0 0 0 0 0 0 -2.8386 8.2153 -4.8057 H 0 0 0 0 0 0 -2.9095 9.7214 -3.2721 C 0 0 0 0 0 0 -4.0190 10.5355 -3.4813 C 0 0 0 0 0 0 -4.2199 11.5806 -2.5523 C 0 0 0 0 0 0 -3.3380 11.7829 -1.4691 C 0 0 0 0 0 0 -2.2166 10.9490 -1.2680 C 0 0 0 0 0 0 -2.0300 9.9253 -2.1906 C 0 0 0 0 0 0 4.0600 7.8328 2.2885 H 0 0 0 0 0 0 4.0815 8.2154 0.5675 H 0 0 0 0 0 0 2.7088 8.7051 1.5649 H 0 0 0 0 0 0 -0.7988 4.1147 1.3159 H 0 0 0 0 0 0 -2.3865 2.4918 0.2972 H 0 0 0 0 0 0 -1.7671 1.2967 -1.7981 H 0 0 0 0 0 0 0.4369 1.7264 -2.8667 H 0 0 0 0 0 0 1.8074 5.4760 -2.2954 H 0 0 0 0 0 0 1.4120 8.0659 -3.5622 H 0 0 0 0 0 0 1.5750 6.4881 -4.2683 H 0 0 0 0 0 0 -0.5885 6.8838 -4.9080 H 0 0 0 0 0 0 -0.9163 6.0565 -3.4120 H 0 0 0 0 0 0 -4.7057 10.3951 -4.3048 H 0 0 0 0 0 0 -5.0689 12.2438 -2.6699 H 0 0 0 0 0 0 -3.5279 12.5961 -0.7783 H 0 0 0 0 0 0 -1.5460 11.1109 -0.4344 H 0 0 0 0 0 0 -1.0539 8.9412 -2.2908 N 0 3 0 0 0 0 -0.2602 8.7929 -1.6504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 44 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00622650 > 30.9572 > 0.000150984 > 1 > ZINC00622650-45 $$$$ ZINC00622848 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0580 -0.0538 1.4979 C 0 0 0 0 0 0 0.1184 0.4637 0.7254 C 0 0 0 0 0 0 1.1694 -0.2805 0.1077 C 0 0 0 0 0 0 1.9357 0.6949 -0.4359 C 0 0 0 0 0 0 1.3998 1.9213 -0.1624 N 0 0 0 0 0 0 1.7684 2.8186 -0.4452 H 0 0 0 0 0 0 0.2665 1.7806 0.5630 N 0 0 0 0 0 0 3.0674 0.4439 -1.1372 O 0 0 0 0 0 0 3.4971 -0.8640 -1.2423 C 0 0 0 0 0 0 2.8000 -1.9101 -0.7180 C 0 0 0 0 0 0 1.4570 -1.7524 -0.0017 C 0 0 1 0 0 0 0.7128 -2.1969 -0.6607 H 0 0 0 0 0 0 1.4154 -2.4541 1.3559 C 0 0 0 0 0 0 2.0814 -1.8776 2.4582 C 0 0 0 0 0 0 2.0552 -2.5094 3.7121 C 0 0 0 0 0 0 1.3613 -3.7212 3.8755 C 0 0 0 0 0 0 0.6918 -4.3238 2.7813 C 0 0 0 0 0 0 0.7389 -3.6883 1.5127 C 0 0 0 0 0 0 0.1254 -4.2336 0.4097 O 0 0 0 0 0 0 0.5278 -5.5571 0.0652 C 0 0 0 0 0 0 0.4881 -5.8068 -1.4356 C 0 0 0 0 0 0 -0.1104 -4.8639 -2.3026 C 0 0 0 0 0 0 -0.1399 -5.0887 -3.6926 C 0 0 0 0 0 0 0.4249 -6.2617 -4.2270 C 0 0 0 0 0 0 1.0130 -7.2103 -3.3689 C 0 0 0 0 0 0 1.0441 -6.9899 -1.9776 C 0 0 0 0 0 0 1.7593 -8.1913 -0.9612 Cl 0 0 0 0 0 0 -0.0257 -5.4971 2.8910 O 0 0 0 0 0 0 -0.0251 -6.1827 4.1340 C 0 0 0 0 0 0 3.2799 -3.2505 -0.8423 C 0 0 0 0 0 0 3.7098 -4.3185 -0.9774 N 0 0 0 0 0 0 4.6996 -0.9573 -1.9222 N 0 0 0 0 0 0 -1.3678 -1.0329 1.1328 H 0 0 0 0 0 0 -0.8115 -0.1570 2.5543 H 0 0 0 0 0 0 -1.9135 0.6170 1.4170 H 0 0 0 0 0 0 2.6104 -0.9416 2.3454 H 0 0 0 0 0 0 2.5622 -2.0594 4.5535 H 0 0 0 0 0 0 1.3548 -4.1666 4.8579 H 0 0 0 0 0 0 1.5392 -5.7573 0.4251 H 0 0 0 0 0 0 -0.1387 -6.2769 0.5405 H 0 0 0 0 0 0 -0.5542 -3.9628 -1.9060 H 0 0 0 0 0 0 -0.5981 -4.3616 -4.3478 H 0 0 0 0 0 0 0.4041 -6.4369 -5.2929 H 0 0 0 0 0 0 1.4427 -8.1137 -3.7759 H 0 0 0 0 0 0 -0.4899 -5.5851 4.9192 H 0 0 0 0 0 0 -0.6020 -7.1022 4.0361 H 0 0 0 0 0 0 0.9856 -6.4595 4.4372 H 0 0 0 0 0 0 5.1665 -0.1344 -2.2782 H 0 0 0 0 0 0 5.1776 -1.8347 -2.0872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 3 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00622848 > 11_R_3_10_13_12 > 53.6416 > 5.98163e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00622848-46 $$$$ ZINC00622848 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.1226 -0.0695 1.4137 C 0 0 0 0 0 0 0.0708 0.3857 0.6429 C 0 0 0 0 0 0 1.0980 -0.3122 0.0714 C 0 0 0 0 0 0 1.9092 0.6837 -0.5123 C 0 0 0 0 0 0 1.4633 1.9130 -0.3306 N 0 0 0 0 0 0 -0.2436 2.4947 0.6781 H 0 0 0 0 0 0 0.3319 1.7173 0.3820 N 0 0 0 0 0 0 3.0662 0.4496 -1.2049 O 0 0 0 0 0 0 3.4877 -0.8653 -1.2674 C 0 0 0 0 0 0 2.7897 -1.9077 -0.7297 C 0 0 0 0 0 0 1.4336 -1.7730 -0.0267 C 0 0 1 0 0 0 0.7108 -2.2445 -0.6903 H 0 0 0 0 0 0 1.3953 -2.4618 1.3376 C 0 0 0 0 0 0 2.0699 -1.8763 2.4298 C 0 0 0 0 0 0 2.0496 -2.4955 3.6903 C 0 0 0 0 0 0 1.3529 -3.7034 3.8702 C 0 0 0 0 0 0 0.6752 -4.3148 2.7859 C 0 0 0 0 0 0 0.7157 -3.6919 1.5112 C 0 0 0 0 0 0 0.0948 -4.2499 0.4191 O 0 0 0 0 0 0 0.5154 -5.5688 0.0777 C 0 0 0 0 0 0 0.4798 -5.8242 -1.4222 C 0 0 0 0 0 0 -0.1164 -4.8854 -2.2952 C 0 0 0 0 0 0 -0.1399 -5.1155 -3.6844 C 0 0 0 0 0 0 0.4285 -6.2897 -4.2121 C 0 0 0 0 0 0 1.0142 -7.2344 -3.3480 C 0 0 0 0 0 0 1.0396 -7.0085 -1.9576 C 0 0 0 0 0 0 1.7526 -8.2047 -0.9335 Cl 0 0 0 0 0 0 -0.0444 -5.4853 2.9103 O 0 0 0 0 0 0 -0.0117 -6.1758 4.1502 C 0 0 0 0 0 0 3.2862 -3.2444 -0.8294 C 0 0 0 0 0 0 3.7228 -4.3123 -0.9420 N 0 0 0 0 0 0 4.6994 -0.9763 -1.9308 N 0 0 0 0 0 0 -1.3707 -1.1029 1.1690 H 0 0 0 0 0 0 -0.9303 -0.0197 2.4856 H 0 0 0 0 0 0 -1.9954 0.5448 1.1923 H 0 0 0 0 0 0 2.6029 -0.9443 2.3024 H 0 0 0 0 0 0 2.5652 -2.0398 4.5233 H 0 0 0 0 0 0 1.3516 -4.1399 4.8566 H 0 0 0 0 0 0 1.5297 -5.7551 0.4371 H 0 0 0 0 0 0 -0.1408 -6.2954 0.5570 H 0 0 0 0 0 0 -0.5624 -3.9831 -1.9041 H 0 0 0 0 0 0 -0.5955 -4.3910 -4.3444 H 0 0 0 0 0 0 0.4127 -6.4687 -5.2775 H 0 0 0 0 0 0 1.4470 -8.1386 -3.7500 H 0 0 0 0 0 0 -0.4650 -5.5853 4.9473 H 0 0 0 0 0 0 -0.5827 -7.0999 4.0605 H 0 0 0 0 0 0 1.0074 -6.4450 4.4311 H 0 0 0 0 0 0 5.1669 -0.1553 -2.2922 H 0 0 0 0 0 0 5.1860 -1.8533 -2.0681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 3 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00622848 > 11_R_3_10_13_12 > 60.4728 > 8.8283e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00622848-47 $$$$ ZINC00622853 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5410 4.3327 -4.6391 C 0 0 0 0 0 0 -0.2076 4.9474 -4.3346 C 0 0 0 0 0 0 0.7623 4.5286 -3.3735 C 0 0 0 0 0 0 1.7481 5.4425 -3.5381 C 0 0 0 0 0 0 1.4077 6.3300 -4.5193 N 0 0 0 0 0 0 1.9599 7.1104 -4.8464 H 0 0 0 0 0 0 0.1886 6.0231 -5.0191 N 0 0 0 0 0 0 2.8939 5.4350 -2.8151 O 0 0 0 0 0 0 3.0959 4.4056 -1.9174 C 0 0 0 0 0 0 2.1676 3.4345 -1.6929 C 0 0 0 0 0 0 0.7972 3.4064 -2.3731 C 0 0 2 0 0 0 0.0709 3.6240 -1.5916 H 0 0 0 0 0 0 0.4697 2.0542 -3.0068 C 0 0 0 0 0 0 1.0895 1.6853 -4.2195 C 0 0 0 0 0 0 0.8019 0.4462 -4.8146 C 0 0 0 0 0 0 -0.1091 -0.4335 -4.2040 C 0 0 0 0 0 0 -0.7378 -0.0888 -2.9815 C 0 0 0 0 0 0 -0.4274 1.1576 -2.3769 C 0 0 0 0 0 0 -0.9903 1.5397 -1.1821 O 0 0 0 0 0 0 -0.7889 0.6493 -0.0870 C 0 0 0 0 0 0 -0.6914 1.3771 1.2460 C 0 0 0 0 0 0 -1.0058 2.7526 1.3355 C 0 0 0 0 0 0 -0.9072 3.4300 2.5663 C 0 0 0 0 0 0 -0.4977 2.7357 3.7199 C 0 0 0 0 0 0 -0.1934 1.3633 3.6408 C 0 0 0 0 0 0 -0.2914 0.6815 2.4117 C 0 0 0 0 0 0 0.0736 -1.0075 2.3665 Cl 0 0 0 0 0 0 -1.6587 -0.9014 -2.3528 O 0 0 0 0 0 0 -1.9283 -2.1808 -2.9057 C 0 0 0 0 0 0 2.4152 2.3812 -0.7593 C 0 0 0 0 0 0 2.6634 1.5537 0.0135 N 0 0 0 0 0 0 4.3360 4.4908 -1.3076 N 0 0 0 0 0 0 -1.4453 3.5603 -5.4018 H 0 0 0 0 0 0 -1.9722 3.8701 -3.7514 H 0 0 0 0 0 0 -2.2490 5.0775 -5.0030 H 0 0 0 0 0 0 1.7848 2.3581 -4.7018 H 0 0 0 0 0 0 1.2754 0.1725 -5.7464 H 0 0 0 0 0 0 -0.3120 -1.3693 -4.7006 H 0 0 0 0 0 0 -1.6240 -0.0486 -0.0254 H 0 0 0 0 0 0 0.1207 0.0625 -0.2311 H 0 0 0 0 0 0 -1.3283 3.2965 0.4601 H 0 0 0 0 0 0 -1.1480 4.4819 2.6247 H 0 0 0 0 0 0 -0.4209 3.2525 4.6655 H 0 0 0 0 0 0 0.1161 0.8269 4.5256 H 0 0 0 0 0 0 -2.6421 -2.7029 -2.2687 H 0 0 0 0 0 0 -2.3715 -2.1005 -3.8991 H 0 0 0 0 0 0 -1.0260 -2.7917 -2.9579 H 0 0 0 0 0 0 4.6683 3.8172 -0.6283 H 0 0 0 0 0 0 4.9799 5.2377 -1.5298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 3 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00622853 > 11_S_3_10_13_12 > 53.6416 > 9.15994e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00622853-48 $$$$ ZINC00622853 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.6088 4.3802 -4.5603 C 0 0 0 0 0 0 -0.2720 4.9481 -4.2197 C 0 0 0 0 0 0 0.6800 4.5456 -3.3250 C 0 0 0 0 0 0 1.7140 5.4944 -3.4711 C 0 0 0 0 0 0 1.4682 6.4196 -4.3802 N 0 0 0 0 0 0 -0.2202 6.6094 -5.5559 H 0 0 0 0 0 0 0.2437 6.0730 -4.8346 N 0 0 0 0 0 0 2.8872 5.4938 -2.7662 O 0 0 0 0 0 0 3.0802 4.4357 -1.8981 C 0 0 0 0 0 0 2.1543 3.4556 -1.6856 C 0 0 0 0 0 0 0.7681 3.4151 -2.3399 C 0 0 2 0 0 0 0.0586 3.6073 -1.5368 H 0 0 0 0 0 0 0.4502 2.0667 -2.9864 C 0 0 0 0 0 0 1.0814 1.7118 -4.1974 C 0 0 0 0 0 0 0.8055 0.4760 -4.8052 C 0 0 0 0 0 0 -0.1053 -0.4140 -4.2091 C 0 0 0 0 0 0 -0.7449 -0.0831 -2.9885 C 0 0 0 0 0 0 -0.4468 1.1599 -2.3715 C 0 0 0 0 0 0 -1.0207 1.5247 -1.1768 O 0 0 0 0 0 0 -0.7963 0.6330 -0.0872 C 0 0 0 0 0 0 -0.6974 1.3552 1.2487 C 0 0 0 0 0 0 -1.0152 2.7294 1.3459 C 0 0 0 0 0 0 -0.9132 3.4013 2.5795 C 0 0 0 0 0 0 -0.4972 2.7027 3.7281 C 0 0 0 0 0 0 -0.1895 1.3316 3.6414 C 0 0 0 0 0 0 -0.2906 0.6553 2.4095 C 0 0 0 0 0 0 0.0792 -1.0324 2.3544 Cl 0 0 0 0 0 0 -1.6650 -0.9058 -2.3722 O 0 0 0 0 0 0 -1.8990 -2.1949 -2.9189 C 0 0 0 0 0 0 2.4213 2.3877 -0.7738 C 0 0 0 0 0 0 2.6775 1.5461 -0.0189 N 0 0 0 0 0 0 4.3245 4.5004 -1.2916 N 0 0 0 0 0 0 -1.5392 3.7275 -5.4306 H 0 0 0 0 0 0 -2.0004 3.7882 -3.7324 H 0 0 0 0 0 0 -2.3302 5.1677 -4.7782 H 0 0 0 0 0 0 1.7782 2.3925 -4.6664 H 0 0 0 0 0 0 1.2894 0.2121 -5.7345 H 0 0 0 0 0 0 -0.2987 -1.3472 -4.7143 H 0 0 0 0 0 0 -1.6199 -0.0782 -0.0235 H 0 0 0 0 0 0 0.1209 0.0603 -0.2404 H 0 0 0 0 0 0 -1.3422 3.2768 0.4745 H 0 0 0 0 0 0 -1.1556 4.4525 2.6438 H 0 0 0 0 0 0 -0.4172 3.2155 4.6757 H 0 0 0 0 0 0 0.1255 0.7920 4.5224 H 0 0 0 0 0 0 -2.6059 -2.7298 -2.2849 H 0 0 0 0 0 0 -2.3349 -2.1314 -3.9167 H 0 0 0 0 0 0 -0.9820 -2.7845 -2.9592 H 0 0 0 0 0 0 4.6655 3.8098 -0.6347 H 0 0 0 0 0 0 4.9660 5.2518 -1.5089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 3 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00622853 > 11_S_3_10_13_12 > 60.4728 > 4.53242e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00622853-49 $$$$ ZINC00623553 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0776 -1.4688 -2.6097 C 0 0 0 0 0 0 0.5116 -0.2701 -1.7872 C 0 0 0 0 0 0 0.6086 -0.3863 -0.3864 C 0 0 0 0 0 0 1.0355 0.7079 0.3853 C 0 0 0 0 0 0 1.3668 1.9224 -0.2426 C 0 0 0 0 0 0 1.2620 2.0626 -1.6474 C 0 0 0 0 0 0 0.8248 0.9545 -2.4227 C 0 0 0 0 0 0 0.7099 1.0306 -3.7878 O 0 0 0 0 0 0 -0.5329 1.5467 -4.2375 C 0 0 0 0 0 0 1.6441 3.3711 -2.2850 C 0 0 0 0 0 0 2.3781 3.3972 -3.2700 O 0 0 0 0 0 0 1.0614 4.4270 -1.6745 N 0 0 0 0 0 0 1.1461 5.7699 -1.8910 C 0 0 0 0 0 0 2.0889 6.5877 -3.0109 S 0 0 0 0 0 0 0.2904 6.3804 -1.0236 N 0 0 0 0 0 0 0.1221 7.7725 -0.7956 C 0 0 0 0 0 0 1.1818 8.5657 -0.3093 C 0 0 0 0 0 0 0.9730 9.9277 -0.0302 C 0 0 0 0 0 0 -0.3038 10.5066 -0.2212 C 0 0 0 0 0 0 -1.3714 9.7201 -0.7096 C 0 0 0 0 0 0 -1.1528 8.3455 -0.9786 C 0 0 0 0 0 0 -2.5854 10.3553 -0.8877 O 0 0 0 0 0 0 -3.6466 9.6251 -1.4854 C 0 0 0 0 0 0 -0.5963 11.8729 0.0241 N 0 0 0 0 0 0 0.0900 12.8015 0.7051 C 0 0 0 0 0 0 1.1655 12.6135 1.2721 O 0 0 0 0 0 0 -0.5596 14.1265 0.7526 C 0 0 0 0 0 0 -0.1569 15.2930 1.3437 C 0 0 0 0 0 0 -1.1676 16.2584 1.0755 C 0 0 0 0 0 0 -2.1183 15.6115 0.3384 C 0 0 0 0 0 0 -1.7651 14.3123 0.1329 O 0 0 0 0 0 0 -0.9526 -1.3469 -2.9431 H 0 0 0 0 0 0 0.7126 -1.5771 -3.4898 H 0 0 0 0 0 0 0.1453 -2.3923 -2.0346 H 0 0 0 0 0 0 0.3698 -1.3209 0.1008 H 0 0 0 0 0 0 1.1266 0.6072 1.4577 H 0 0 0 0 0 0 1.7292 2.7399 0.3645 H 0 0 0 0 0 0 -0.5700 1.5057 -5.3260 H 0 0 0 0 0 0 -1.3702 0.9647 -3.8507 H 0 0 0 0 0 0 -0.6651 2.5870 -3.9391 H 0 0 0 0 0 0 0.4718 4.1290 -0.9199 H 0 0 0 0 0 0 -0.3653 5.8002 -0.5274 H 0 0 0 0 0 0 2.1628 8.1386 -0.1566 H 0 0 0 0 0 0 1.8119 10.5088 0.3213 H 0 0 0 0 0 0 -1.9504 7.7171 -1.3416 H 0 0 0 0 0 0 -4.5086 10.2806 -1.6095 H 0 0 0 0 0 0 -3.3702 9.2546 -2.4737 H 0 0 0 0 0 0 -3.9574 8.7888 -0.8581 H 0 0 0 0 0 0 -1.4932 12.1839 -0.3210 H 0 0 0 0 0 0 0.7608 15.4218 1.9000 H 0 0 0 0 0 0 -1.1943 17.2941 1.3825 H 0 0 0 0 0 0 -3.0601 15.9108 -0.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC00623553 > 33.0787 > 9.91345e-05 > 1 > ZINC00623553-50 $$$$ ZINC00623732 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9099 4.9014 3.7374 C 0 0 0 0 0 0 -3.1121 4.3469 2.7014 O 0 0 0 0 0 0 -3.6311 4.2960 1.4245 C 0 0 0 0 0 0 -4.9172 4.7895 1.0852 C 0 0 0 0 0 0 -5.3850 4.7201 -0.2406 C 0 0 0 0 0 0 -4.5749 4.1647 -1.2450 C 0 0 0 0 0 0 -3.2994 3.6719 -0.9220 C 0 0 0 0 0 0 -2.8268 3.7229 0.4083 C 0 0 0 0 0 0 -1.4394 3.1886 0.7311 C 0 0 0 0 0 0 -1.0899 1.9799 -0.0027 N 0 0 0 0 0 0 0.0921 1.3371 0.0005 C 0 0 0 0 0 0 1.2107 1.8360 0.7044 C 0 0 0 0 0 0 2.4329 1.1358 0.6860 C 0 0 0 0 0 0 2.5490 -0.0694 -0.0350 C 0 0 0 0 0 0 1.4345 -0.5681 -0.7395 C 0 0 0 0 0 0 0.2125 0.1319 -0.7208 C 0 0 0 0 0 0 3.8617 -0.8232 -0.0613 C 0 0 0 0 0 0 4.3826 -0.9701 -1.4049 N 0 0 0 0 0 0 5.4714 -1.6199 -1.9455 C 0 0 0 0 0 0 6.3027 -2.3363 -1.1943 N 0 0 0 0 0 0 6.2554 -2.4925 -0.1992 H 0 0 0 0 0 0 7.2672 -2.8535 -1.9874 N 0 0 0 0 0 0 6.9220 -2.3884 -3.1894 C 0 0 0 0 0 0 5.7991 -1.6066 -3.2235 N 0 0 0 0 0 0 -5.2030 4.0817 -3.0383 Br 0 0 0 0 0 0 -4.1450 5.9486 3.5429 H 0 0 0 0 0 0 -4.8354 4.3401 3.8724 H 0 0 0 0 0 0 -3.3592 4.8575 4.6770 H 0 0 0 0 0 0 -5.5679 5.2308 1.8238 H 0 0 0 0 0 0 -6.3648 5.0987 -0.4913 H 0 0 0 0 0 0 -2.6798 3.2608 -1.7054 H 0 0 0 0 0 0 -1.3582 2.9756 1.7978 H 0 0 0 0 0 0 -0.7163 3.9742 0.5079 H 0 0 0 0 0 0 -1.8676 1.5089 -0.4407 H 0 0 0 0 0 0 1.1491 2.7567 1.2646 H 0 0 0 0 0 0 3.2799 1.5327 1.2260 H 0 0 0 0 0 0 1.5154 -1.4903 -1.2967 H 0 0 0 0 0 0 -0.6287 -0.2671 -1.2682 H 0 0 0 0 0 0 4.6000 -0.3078 0.5546 H 0 0 0 0 0 0 3.7086 -1.8098 0.3783 H 0 0 0 0 0 0 3.8564 -0.4543 -2.0965 H 0 0 0 0 0 0 7.4987 -2.6206 -4.0732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC00623732 > -21.8141 > 7.12967e-05 > 1 > ZINC00623732-51 $$$$ ZINC00624535 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.1744 -2.4366 0.9754 C 0 0 0 0 0 0 -0.7246 -1.9567 0.8017 C 0 0 0 0 0 0 -0.3772 -1.7040 -0.5923 N 0 0 0 0 0 0 -0.2276 -0.5248 -1.2396 C 0 0 0 0 0 0 0.1483 -0.6766 -2.5133 N 0 0 0 0 0 0 0.2502 -2.0308 -2.7215 N 0 0 0 0 0 0 -0.0607 -2.5944 -1.5548 C 0 0 0 0 0 0 -0.0587 -4.3348 -1.2580 S 0 0 0 0 0 0 0.5576 -4.9093 -2.8815 C 0 0 0 0 0 0 0.7106 -6.4254 -3.0072 C 0 0 0 0 0 0 1.3123 -6.8844 -3.9744 O 0 0 0 0 0 0 0.1650 -7.1617 -2.0238 N 0 0 0 0 0 0 0.1382 -8.5701 -1.8280 C 0 0 0 0 0 0 0.3975 -9.4992 -2.8650 C 0 0 0 0 0 0 0.3382 -10.8831 -2.6157 C 0 0 0 0 0 0 0.0130 -11.3551 -1.3319 C 0 0 0 0 0 0 -0.2564 -10.4410 -0.2972 C 0 0 0 0 0 0 -0.1986 -9.0518 -0.5379 C 0 0 0 0 0 0 -0.4949 -8.0922 0.6030 C 0 0 0 0 0 0 -0.4157 0.7966 -0.6478 C 0 0 0 0 0 0 -1.6365 1.1497 -0.0339 C 0 0 0 0 0 0 -1.8001 2.4250 0.5415 C 0 0 0 0 0 0 -0.7448 3.3571 0.5010 C 0 0 0 0 0 0 0.4728 3.0131 -0.1181 C 0 0 0 0 0 0 0.6345 1.7375 -0.6932 C 0 0 0 0 0 0 -0.8995 4.5686 1.0482 N 0 0 0 0 0 0 -2.8906 -1.7133 0.5872 H 0 0 0 0 0 0 -2.3479 -3.3816 0.4601 H 0 0 0 0 0 0 -2.4043 -2.5934 2.0297 H 0 0 0 0 0 0 -0.0337 -2.7015 1.1987 H 0 0 0 0 0 0 -0.5547 -1.0507 1.3839 H 0 0 0 0 0 0 -0.1202 -4.5719 -3.6663 H 0 0 0 0 0 0 1.5275 -4.4510 -3.0787 H 0 0 0 0 0 0 -0.2336 -6.6073 -1.2815 H 0 0 0 0 0 0 0.6381 -9.1755 -3.8663 H 0 0 0 0 0 0 0.5411 -11.5813 -3.4146 H 0 0 0 0 0 0 -0.0321 -12.4178 -1.1420 H 0 0 0 0 0 0 -0.5078 -10.8160 0.6842 H 0 0 0 0 0 0 -1.3717 -7.4861 0.3741 H 0 0 0 0 0 0 -0.6920 -8.6275 1.5322 H 0 0 0 0 0 0 0.3542 -7.4298 0.7748 H 0 0 0 0 0 0 -2.4547 0.4472 -0.0108 H 0 0 0 0 0 0 -2.7405 2.6787 1.0088 H 0 0 0 0 0 0 1.2896 3.7189 -0.1598 H 0 0 0 0 0 0 1.5673 1.4777 -1.1730 H 0 0 0 0 0 0 -0.2147 5.2938 0.8893 H 0 0 0 0 0 0 -1.8100 4.8867 1.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00624535 > -2.23325 > 0.000120282 > 1 > ZINC00624535-52 $$$$ ZINC00624541 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.8142 -1.9640 0.1656 C 0 0 0 0 0 0 -1.4454 -1.4916 0.6811 C 0 0 0 0 0 0 -0.5081 -1.1957 -0.3968 N 0 0 0 0 0 0 -0.0899 0.0028 -0.8666 C 0 0 0 0 0 0 0.8216 -0.1105 -1.8379 N 0 0 0 0 0 0 1.0151 -1.4580 -2.0233 N 0 0 0 0 0 0 0.2135 -2.0569 -1.1431 C 0 0 0 0 0 0 0.0944 -3.8056 -0.9345 S 0 0 0 0 0 0 1.2497 -4.3400 -2.2463 C 0 0 0 0 0 0 1.4010 -5.8548 -2.3934 C 0 0 0 0 0 0 2.1512 -6.2941 -3.2605 O 0 0 0 0 0 0 0.6882 -6.6165 -1.5477 N 0 0 0 0 0 0 0.5993 -8.0280 -1.4201 C 0 0 0 0 0 0 1.3206 -8.9594 -2.2071 C 0 0 0 0 0 0 1.1563 -10.3426 -1.9941 C 0 0 0 0 0 0 0.2754 -10.8070 -0.9985 C 0 0 0 0 0 0 -0.4427 -9.8846 -0.2137 C 0 0 0 0 0 0 -0.2797 -8.5028 -0.4252 C 0 0 0 0 0 0 -0.9731 -7.6187 0.3332 F 0 0 0 0 0 0 -0.5329 1.3060 -0.3793 C 0 0 0 0 0 0 -1.9020 1.6484 -0.3644 C 0 0 0 0 0 0 -2.3152 2.9060 0.1173 C 0 0 0 0 0 0 -1.3600 3.8313 0.5817 C 0 0 0 0 0 0 0.0084 3.4982 0.5612 C 0 0 0 0 0 0 0.4197 2.2402 0.0790 C 0 0 0 0 0 0 -1.7521 5.0260 1.0401 N 0 0 0 0 0 0 -2.7297 -2.8911 -0.4020 H 0 0 0 0 0 0 -3.4942 -2.1528 0.9969 H 0 0 0 0 0 0 -3.2830 -1.2231 -0.4808 H 0 0 0 0 0 0 -1.0033 -2.2561 1.3213 H 0 0 0 0 0 0 -1.5626 -0.6075 1.3081 H 0 0 0 0 0 0 0.9156 -3.9387 -3.2039 H 0 0 0 0 0 0 2.2360 -3.9177 -2.0504 H 0 0 0 0 0 0 0.1148 -6.0961 -0.8963 H 0 0 0 0 0 0 2.0055 -8.6428 -2.9786 H 0 0 0 0 0 0 1.7098 -11.0472 -2.5984 H 0 0 0 0 0 0 0.1511 -11.8681 -0.8370 H 0 0 0 0 0 0 -1.1199 -10.2323 0.5520 H 0 0 0 0 0 0 -2.6390 0.9515 -0.7312 H 0 0 0 0 0 0 -3.3672 3.1514 0.1232 H 0 0 0 0 0 0 0.7524 4.1990 0.9111 H 0 0 0 0 0 0 1.4705 1.9889 0.0586 H 0 0 0 0 0 0 -1.0746 5.7505 1.2298 H 0 0 0 0 0 0 -2.7036 5.3398 0.9146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00624541 > -4.90997 > 0.000147425 > 1 > ZINC00624541-53 $$$$ ZINC00624644 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.1070 3.4443 0.2772 C 0 0 0 0 0 0 -3.6844 2.9310 0.1953 C 0 0 0 0 0 0 -2.8363 3.3588 -0.8434 C 0 0 0 0 0 0 -1.5153 2.8808 -0.9206 C 0 0 0 0 0 0 -1.0215 1.9714 0.0457 C 0 0 0 0 0 0 -1.8814 1.5332 1.0836 C 0 0 0 0 0 0 -3.2051 2.0167 1.1532 C 0 0 0 0 0 0 -1.3995 0.5501 2.1376 C 0 0 0 0 0 0 0.2968 1.4400 0.0010 N 0 0 0 0 0 0 1.3848 1.8863 -0.6477 C 0 0 0 0 0 0 1.4554 2.9430 -1.2730 O 0 0 0 0 0 0 2.6023 1.0274 -0.4619 C 0 0 0 0 0 0 2.5022 -0.3838 -0.4329 C 0 0 0 0 0 0 3.6546 -1.1753 -0.2602 C 0 0 0 0 0 0 4.9193 -0.5676 -0.1253 C 0 0 0 0 0 0 5.0257 0.8376 -0.1676 C 0 0 0 0 0 0 3.8739 1.6292 -0.3435 C 0 0 0 0 0 0 6.1567 -1.4234 0.0679 C 0 0 0 0 0 0 6.2546 -1.9732 1.7927 S 0 0 0 0 0 0 7.7252 -2.9455 1.9176 C 0 0 0 0 0 0 8.1467 -3.5462 3.1250 C 0 0 0 0 0 0 9.3522 -4.2848 3.0189 C 0 0 0 0 0 0 9.5749 -4.7750 4.2893 N 0 0 0 0 0 0 10.3426 -5.3468 4.5973 H 0 0 0 0 0 0 8.5542 -4.3318 5.0428 C 0 0 0 0 0 0 7.6448 -3.5837 4.4215 N 0 0 0 0 0 0 10.1106 -4.4640 1.9098 N 0 0 0 0 0 0 9.5776 -3.8361 0.8578 C 0 0 0 0 0 0 8.4604 -3.1075 0.7948 N 0 0 0 0 0 0 -5.7800 2.7737 -0.2573 H 0 0 0 0 0 0 -5.4376 3.5102 1.3141 H 0 0 0 0 0 0 -5.1890 4.4379 -0.1646 H 0 0 0 0 0 0 -3.1928 4.0540 -1.5896 H 0 0 0 0 0 0 -0.8995 3.2229 -1.7388 H 0 0 0 0 0 0 -3.8598 1.6860 1.9465 H 0 0 0 0 0 0 -0.5204 0.9409 2.6512 H 0 0 0 0 0 0 -2.1669 0.3653 2.8897 H 0 0 0 0 0 0 -1.1437 -0.4059 1.6803 H 0 0 0 0 0 0 0.4645 0.6330 0.5770 H 0 0 0 0 0 0 1.5458 -0.8718 -0.5530 H 0 0 0 0 0 0 3.5688 -2.2522 -0.2300 H 0 0 0 0 0 0 5.9899 1.3144 -0.0646 H 0 0 0 0 0 0 3.9634 2.7063 -0.3807 H 0 0 0 0 0 0 6.1189 -2.2912 -0.5911 H 0 0 0 0 0 0 7.0561 -0.8619 -0.1871 H 0 0 0 0 0 0 8.4686 -4.5655 6.0959 H 0 0 0 0 0 0 10.1251 -3.9310 -0.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC00624644 > -43.1532 > 7.40916e-05 > 1 > ZINC00624644-54 $$$$ ZINC00624644 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0261 4.0060 0.1065 C 0 0 0 0 0 0 -3.6680 3.3374 0.1561 C 0 0 0 0 0 0 -2.5347 4.0665 0.5626 C 0 0 0 0 0 0 -1.2723 3.4467 0.6050 C 0 0 0 0 0 0 -1.1242 2.0889 0.2316 C 0 0 0 0 0 0 -2.2685 1.3553 -0.1700 C 0 0 0 0 0 0 -3.5309 1.9842 -0.2087 C 0 0 0 0 0 0 -2.1611 -0.1063 -0.5721 C 0 0 0 0 0 0 0.1238 1.4082 0.2784 N 0 0 0 0 0 0 1.3731 1.9002 0.3171 C 0 0 0 0 0 0 1.6707 3.0889 0.2143 O 0 0 0 0 0 0 2.4449 0.8499 0.3845 C 0 0 0 0 0 0 2.2689 -0.3261 1.1519 C 0 0 0 0 0 0 3.2893 -1.2957 1.2135 C 0 0 0 0 0 0 4.4982 -1.0983 0.5157 C 0 0 0 0 0 0 4.6869 0.0816 -0.2323 C 0 0 0 0 0 0 3.6670 1.0511 -0.2933 C 0 0 0 0 0 0 5.6003 -2.1375 0.5906 C 0 0 0 0 0 0 6.6677 -1.7858 2.0134 S 0 0 0 0 0 0 7.9148 -3.0332 2.0081 C 0 0 0 0 0 0 8.9516 -3.0405 2.9386 C 0 0 0 0 0 0 9.9001 -4.0889 2.8485 C 0 0 0 0 0 0 10.8648 -3.9586 3.8386 N 0 0 0 0 0 0 8.9279 -1.4255 4.3718 H 0 0 0 0 0 0 10.4715 -2.8571 4.4767 C 0 0 0 0 0 0 9.3603 -2.2633 4.0093 N 0 0 0 0 0 0 9.8411 -5.0491 1.9282 N 0 0 0 0 0 0 8.8010 -4.9275 1.0973 C 0 0 0 0 0 0 7.8438 -3.9947 1.0756 N 0 0 0 0 0 0 -5.2048 4.4198 -0.8862 H 0 0 0 0 0 0 -5.8197 3.2927 0.3304 H 0 0 0 0 0 0 -5.0888 4.8168 0.8330 H 0 0 0 0 0 0 -2.6250 5.1050 0.8463 H 0 0 0 0 0 0 -0.4299 4.0359 0.9351 H 0 0 0 0 0 0 -4.4025 1.4275 -0.5216 H 0 0 0 0 0 0 -1.8290 -0.7114 0.2716 H 0 0 0 0 0 0 -3.1222 -0.4983 -0.9059 H 0 0 0 0 0 0 -1.4523 -0.2258 -1.3922 H 0 0 0 0 0 0 0.0773 0.4051 0.2323 H 0 0 0 0 0 0 1.3605 -0.4872 1.7142 H 0 0 0 0 0 0 3.1488 -2.1867 1.8085 H 0 0 0 0 0 0 5.6176 0.2514 -0.7544 H 0 0 0 0 0 0 3.8221 1.9575 -0.8627 H 0 0 0 0 0 0 5.1750 -3.1367 0.6901 H 0 0 0 0 0 0 6.1953 -2.1291 -0.3233 H 0 0 0 0 0 0 11.0226 -2.4690 5.3236 H 0 0 0 0 0 0 8.7235 -5.6914 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC00624644 > -69.1892 > 7.14318e-05 > 1 > ZINC00624644-55 $$$$ ZINC00624645 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2575 5.3784 0.8988 C 0 0 0 0 0 0 -6.2066 4.4364 1.0533 O 0 0 0 0 0 0 -5.0321 4.6487 0.3648 C 0 0 0 0 0 0 -4.7964 5.7573 -0.4821 C 0 0 0 0 0 0 -3.5632 5.8992 -1.1451 C 0 0 0 0 0 0 -2.5396 4.9355 -0.9781 C 0 0 0 0 0 0 -2.7718 3.8245 -0.1385 C 0 0 0 0 0 0 -4.0130 3.6908 0.5294 C 0 0 0 0 0 0 -1.6943 2.9065 -0.0233 N 0 0 0 0 0 0 -1.6004 1.7406 0.6335 C 0 0 0 0 0 0 -2.5258 1.1772 1.2150 O 0 0 0 0 0 0 -0.2547 1.0814 0.5287 C 0 0 0 0 0 0 0.9363 1.8461 0.5306 C 0 0 0 0 0 0 2.1904 1.2108 0.4394 C 0 0 0 0 0 0 2.2700 -0.1941 0.3561 C 0 0 0 0 0 0 1.0871 -0.9610 0.3656 C 0 0 0 0 0 0 -0.1668 -0.3261 0.4596 C 0 0 0 0 0 0 3.6219 -0.8741 0.2537 C 0 0 0 0 0 0 4.2235 -0.7846 -1.4541 S 0 0 0 0 0 0 5.7855 -1.6114 -1.4706 C 0 0 0 0 0 0 6.5634 -1.7576 -2.6410 C 0 0 0 0 0 0 7.7840 -2.4523 -2.4468 C 0 0 0 0 0 0 8.3723 -2.4812 -3.6945 N 0 0 0 0 0 0 9.2538 -2.8954 -3.9445 H 0 0 0 0 0 0 7.5256 -1.8418 -4.5193 C 0 0 0 0 0 0 6.4089 -1.3712 -3.9680 N 0 0 0 0 0 0 8.2592 -2.9696 -1.2875 N 0 0 0 0 0 0 7.4104 -2.7474 -0.2799 C 0 0 0 0 0 0 6.2340 -2.1161 -0.2993 N 0 0 0 0 0 0 -1.3035 5.0106 -1.5900 O 0 0 0 0 0 0 -1.0548 6.0949 -2.4730 C 0 0 0 0 0 0 -8.1114 5.0652 1.4993 H 0 0 0 0 0 0 -6.9584 6.3692 1.2430 H 0 0 0 0 0 0 -7.5891 5.4392 -0.1386 H 0 0 0 0 0 0 -5.5465 6.5168 -0.6390 H 0 0 0 0 0 0 -3.4285 6.7624 -1.7775 H 0 0 0 0 0 0 -4.2145 2.8561 1.1828 H 0 0 0 0 0 0 -0.8678 3.1788 -0.5329 H 0 0 0 0 0 0 0.9011 2.9230 0.6105 H 0 0 0 0 0 0 3.0942 1.8031 0.4319 H 0 0 0 0 0 0 1.1359 -2.0384 0.3005 H 0 0 0 0 0 0 -1.0696 -0.9212 0.4727 H 0 0 0 0 0 0 4.3369 -0.3894 0.9191 H 0 0 0 0 0 0 3.5505 -1.9181 0.5605 H 0 0 0 0 0 0 7.7324 -1.7121 -5.5736 H 0 0 0 0 0 0 7.7179 -3.1304 0.6827 H 0 0 0 0 0 0 -1.7552 6.0974 -3.3094 H 0 0 0 0 0 0 -1.1071 7.0525 -1.9533 H 0 0 0 0 0 0 -0.0505 5.9995 -2.8859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00624645 > -41.9086 > 0.000150474 > 1 > ZINC00624645-56 $$$$ ZINC00624645 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.3691 5.1801 0.7385 C 0 0 0 0 0 0 -6.3028 4.2523 0.8728 O 0 0 0 0 0 0 -5.0962 4.5529 0.2795 C 0 0 0 0 0 0 -4.8446 5.7351 -0.4560 C 0 0 0 0 0 0 -3.5791 5.9639 -1.0275 C 0 0 0 0 0 0 -2.5381 5.0162 -0.8780 C 0 0 0 0 0 0 -2.7851 3.8331 -0.1482 C 0 0 0 0 0 0 -4.0598 3.6110 0.4269 C 0 0 0 0 0 0 -1.6885 2.9365 -0.0442 N 0 0 0 0 0 0 -1.5857 1.7393 0.5525 C 0 0 0 0 0 0 -2.5159 1.1205 1.0653 O 0 0 0 0 0 0 -0.2186 1.1216 0.4663 C 0 0 0 0 0 0 0.9504 1.9169 0.5340 C 0 0 0 0 0 0 2.2241 1.3189 0.4621 C 0 0 0 0 0 0 2.3450 -0.0798 0.3355 C 0 0 0 0 0 0 1.1842 -0.8776 0.2796 C 0 0 0 0 0 0 -0.0891 -0.2798 0.3517 C 0 0 0 0 0 0 3.7160 -0.7230 0.2548 C 0 0 0 0 0 0 4.2266 -0.8444 -1.4810 S 0 0 0 0 0 0 5.8152 -1.6114 -1.4687 C 0 0 0 0 0 0 6.4892 -1.9263 -2.6467 C 0 0 0 0 0 0 7.7613 -2.5379 -2.5253 C 0 0 0 0 0 0 8.3023 -2.7881 -3.7796 N 0 0 0 0 0 0 5.4562 -1.4210 -4.4742 H 0 0 0 0 0 0 7.3547 -2.3287 -4.5957 C 0 0 0 0 0 0 6.2637 -1.8089 -4.0079 N 0 0 0 0 0 0 8.3278 -2.8179 -1.3537 N 0 0 0 0 0 0 7.5795 -2.4671 -0.3029 C 0 0 0 0 0 0 6.3748 -1.8886 -0.2818 N 0 0 0 0 0 0 -1.2710 5.1739 -1.4054 O 0 0 0 0 0 0 -0.9980 6.3463 -2.1595 C 0 0 0 0 0 0 -8.2467 4.7960 1.2585 H 0 0 0 0 0 0 -7.1178 6.1435 1.1840 H 0 0 0 0 0 0 -7.6429 5.3242 -0.3075 H 0 0 0 0 0 0 -5.6072 6.4855 -0.5956 H 0 0 0 0 0 0 -3.4344 6.8806 -1.5772 H 0 0 0 0 0 0 -4.2755 2.7187 0.9938 H 0 0 0 0 0 0 -0.8488 3.2644 -0.4957 H 0 0 0 0 0 0 0.8832 2.9888 0.6521 H 0 0 0 0 0 0 3.1099 1.9362 0.5080 H 0 0 0 0 0 0 1.2662 -1.9506 0.1818 H 0 0 0 0 0 0 -0.9748 -0.8994 0.3158 H 0 0 0 0 0 0 4.4463 -0.1347 0.8114 H 0 0 0 0 0 0 3.6960 -1.7181 0.7006 H 0 0 0 0 0 0 7.4658 -2.3758 -5.6712 H 0 0 0 0 0 0 8.0100 -2.6809 0.6648 H 0 0 0 0 0 0 -1.6423 6.4154 -3.0371 H 0 0 0 0 0 0 -1.1130 7.2461 -1.5536 H 0 0 0 0 0 0 0.0334 6.3162 -2.5106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00624645 > -68.1203 > 0.000108846 > 1 > ZINC00624645-57 $$$$ ZINC00624786 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0523 6.5523 0.3851 C 0 0 0 0 0 0 0.6403 5.4979 -0.4929 C 0 0 0 0 0 0 -0.0151 4.1178 -0.3845 C 0 0 0 0 0 0 -1.2350 4.0378 -0.2752 O 0 0 0 0 0 0 0.8231 3.0695 -0.4276 N 0 0 0 0 0 0 0.5299 1.6843 -0.3435 C 0 0 0 0 0 0 -0.6975 1.1822 -0.1584 N 0 0 0 0 0 0 -0.6903 -0.2046 -0.1109 N 0 0 0 0 0 0 0.5390 -0.7118 -0.2589 C 0 0 0 0 0 0 1.8080 0.4868 -0.4729 S 0 0 0 0 0 0 0.9308 -2.4293 -0.2535 S 0 0 0 0 0 0 -0.7142 -3.1104 0.1077 C 0 0 0 0 0 0 -0.6240 -4.6220 0.1868 C 0 0 0 0 0 0 -0.7733 -5.4028 -0.9774 C 0 0 0 0 0 0 -0.6846 -6.8070 -0.9055 C 0 0 0 0 0 0 -0.4324 -7.4452 0.3322 C 0 0 0 0 0 0 -0.2984 -6.6578 1.4963 C 0 0 0 0 0 0 -0.3857 -5.2539 1.4243 C 0 0 0 0 0 0 -0.3431 -8.9413 0.4302 C 0 0 0 0 0 0 -0.7340 -9.5248 1.4396 O 0 0 0 0 0 0 0.2670 -9.5270 -0.6139 N 0 0 0 0 0 0 0.5031 -10.9048 -0.8705 C 0 0 0 0 0 0 1.4477 -11.2239 -1.8696 C 0 0 0 0 0 0 1.7229 -12.5664 -2.1933 C 0 0 0 0 0 0 1.0506 -13.6078 -1.5239 C 0 0 0 0 0 0 0.0972 -13.2973 -0.5341 C 0 0 0 0 0 0 -0.1786 -11.9551 -0.2096 C 0 0 0 0 0 0 1.3435 -15.0526 -1.8714 C 0 0 0 0 0 0 -1.0896 6.7001 0.0806 H 0 0 0 0 0 0 -0.0558 6.2540 1.4341 H 0 0 0 0 0 0 0.4529 7.5152 0.3126 H 0 0 0 0 0 0 1.6928 5.4354 -0.2149 H 0 0 0 0 0 0 0.6058 5.8108 -1.5369 H 0 0 0 0 0 0 1.7972 3.2945 -0.5339 H 0 0 0 0 0 0 -1.0863 -2.7077 1.0509 H 0 0 0 0 0 0 -1.4195 -2.8189 -0.6719 H 0 0 0 0 0 0 -0.9601 -4.9248 -1.9285 H 0 0 0 0 0 0 -0.8252 -7.3861 -1.8067 H 0 0 0 0 0 0 -0.1231 -7.1360 2.4505 H 0 0 0 0 0 0 -0.2698 -4.6651 2.3230 H 0 0 0 0 0 0 0.6389 -8.8787 -1.2874 H 0 0 0 0 0 0 1.9765 -10.4422 -2.3949 H 0 0 0 0 0 0 2.4522 -12.7923 -2.9577 H 0 0 0 0 0 0 -0.4310 -14.0860 -0.0182 H 0 0 0 0 0 0 -0.9235 -11.7575 0.5468 H 0 0 0 0 0 0 0.6688 -15.3951 -2.6562 H 0 0 0 0 0 0 2.3689 -15.1696 -2.2234 H 0 0 0 0 0 0 1.2126 -15.6959 -1.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00624786 > -4.98495 > 8.11142e-05 > 1 > ZINC00624786-58 $$$$ ZINC00624793 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.0742 3.5160 0.0695 C 0 0 0 0 0 0 -3.6572 2.9810 0.0631 C 0 0 0 0 0 0 -2.7027 3.5165 -0.8220 C 0 0 0 0 0 0 -1.3868 3.0186 -0.8295 C 0 0 0 0 0 0 -1.0051 1.9805 0.0545 C 0 0 0 0 0 0 -1.9716 1.4351 0.9361 C 0 0 0 0 0 0 -3.2893 1.9395 0.9365 C 0 0 0 0 0 0 -1.6121 0.3127 1.8956 C 0 0 0 0 0 0 0.3042 1.4255 0.0718 N 0 0 0 0 0 0 1.4576 1.9232 -0.4035 C 0 0 0 0 0 0 1.6038 3.0496 -0.8750 O 0 0 0 0 0 0 2.6406 1.0177 -0.2134 C 0 0 0 0 0 0 2.5201 -0.3838 -0.3671 C 0 0 0 0 0 0 3.6415 -1.2183 -0.1913 C 0 0 0 0 0 0 4.8968 -0.6617 0.1278 C 0 0 0 0 0 0 5.0246 0.7352 0.2692 C 0 0 0 0 0 0 3.9038 1.5695 0.0915 C 0 0 0 0 0 0 6.1015 -1.5618 0.3222 C 0 0 0 0 0 0 6.1335 -2.1608 2.0367 S 0 0 0 0 0 0 7.6005 -3.1365 1.9775 C 0 0 0 0 0 0 8.3531 -3.3257 0.8850 N 0 0 0 0 0 0 9.4475 -4.1424 1.1336 N 0 0 0 0 0 0 9.4870 -4.5415 2.4046 C 0 0 0 0 0 0 8.1839 -3.9543 3.4222 S 0 0 0 0 0 0 10.4787 -5.3618 2.9036 N 0 0 0 0 0 0 -5.6976 2.9376 -0.6126 H 0 0 0 0 0 0 -5.5081 3.4560 1.0680 H 0 0 0 0 0 0 -5.0982 4.5600 -0.2443 H 0 0 0 0 0 0 -2.9728 4.3105 -1.5030 H 0 0 0 0 0 0 -0.6871 3.4470 -1.5313 H 0 0 0 0 0 0 -4.0255 1.5267 1.6110 H 0 0 0 0 0 0 -0.7848 0.6115 2.5402 H 0 0 0 0 0 0 -2.4544 0.0532 2.5374 H 0 0 0 0 0 0 -1.3239 -0.5831 1.3452 H 0 0 0 0 0 0 0.4015 0.5468 0.5505 H 0 0 0 0 0 0 1.5727 -0.8302 -0.6328 H 0 0 0 0 0 0 3.5378 -2.2881 -0.3044 H 0 0 0 0 0 0 5.9818 1.1729 0.5139 H 0 0 0 0 0 0 4.0107 2.6408 0.1944 H 0 0 0 0 0 0 6.0504 -2.4052 -0.3677 H 0 0 0 0 0 0 7.0188 -1.0143 0.1011 H 0 0 0 0 0 0 11.2867 -5.5429 2.3269 H 0 0 0 0 0 0 10.5937 -5.4785 3.8983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00624793 > -5.69218 > 9.93477e-05 > 1 > ZINC00624793-59 $$$$ ZINC00624797 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6913 1.4240 -1.4118 C 0 0 0 0 0 0 2.4282 1.0757 -0.6515 C 0 0 0 0 0 0 2.3206 -0.1625 0.0118 C 0 0 0 0 0 0 1.1431 -0.4880 0.7134 C 0 0 0 0 0 0 0.0724 0.4283 0.7486 C 0 0 0 0 0 0 0.1708 1.6754 0.0950 C 0 0 0 0 0 0 1.3553 1.9895 -0.6142 C 0 0 0 0 0 0 -0.9587 2.5354 0.1614 N 0 0 0 0 0 0 -1.0546 3.8479 -0.1092 C 0 0 0 0 0 0 -0.1080 4.5880 -0.3715 O 0 0 0 0 0 0 -2.4392 4.4099 0.0458 C 0 0 0 0 0 0 -3.5791 3.6620 -0.3339 C 0 0 0 0 0 0 -4.8696 4.2092 -0.1923 C 0 0 0 0 0 0 -5.0357 5.5112 0.3222 C 0 0 0 0 0 0 -3.9021 6.2690 0.6801 C 0 0 0 0 0 0 -2.6120 5.7217 0.5386 C 0 0 0 0 0 0 -6.4250 6.1015 0.4670 C 0 0 0 0 0 0 -6.9288 6.8514 -1.1086 S 0 0 0 0 0 0 -8.5235 7.4473 -0.6518 C 0 0 0 0 0 0 -9.0883 7.2834 0.5525 N 0 0 0 0 0 0 -10.3504 7.8563 0.6253 N 0 0 0 0 0 0 -10.6967 8.4352 -0.5242 C 0 0 0 0 0 0 -9.5075 8.3338 -1.8102 S 0 0 0 0 0 0 -11.9057 9.0754 -0.7082 N 0 0 0 0 0 0 1.0268 -1.8218 1.4223 C 0 0 0 0 0 0 3.5945 1.1295 -2.4569 H 0 0 0 0 0 0 3.8829 2.4969 -1.3734 H 0 0 0 0 0 0 4.5567 0.9137 -0.9883 H 0 0 0 0 0 0 3.1419 -0.8643 -0.0205 H 0 0 0 0 0 0 -0.8268 0.1678 1.2875 H 0 0 0 0 0 0 1.4575 2.9252 -1.1434 H 0 0 0 0 0 0 -1.8136 2.1205 0.4915 H 0 0 0 0 0 0 -3.4749 2.6718 -0.7536 H 0 0 0 0 0 0 -5.7331 3.6328 -0.4922 H 0 0 0 0 0 0 -4.0162 7.2754 1.0566 H 0 0 0 0 0 0 -1.7467 6.3120 0.8081 H 0 0 0 0 0 0 -7.1322 5.3214 0.7521 H 0 0 0 0 0 0 -6.4325 6.8538 1.2569 H 0 0 0 0 0 0 -12.4854 9.2476 0.0996 H 0 0 0 0 0 0 -12.0525 9.6697 -1.5092 H 0 0 0 0 0 0 0.5929 -2.5662 0.7544 H 0 0 0 0 0 0 2.0057 -2.1784 1.7442 H 0 0 0 0 0 0 0.3933 -1.7402 2.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00624797 > -0.443116 > 9.49155e-05 > 1 > ZINC00624797-60 $$$$ ZINC00626343 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2117 14.1750 0.6934 C 0 0 0 0 0 0 -4.5050 12.8328 1.1978 N 0 0 0 0 0 0 -4.4531 11.7248 0.3091 C 0 0 0 0 0 0 -4.7344 10.4906 0.7998 C 0 0 0 0 0 0 -5.0618 10.2592 2.2047 C 0 0 0 0 0 0 -5.2943 9.1405 2.6623 O 0 0 0 0 0 0 -5.0804 11.3844 2.9425 N 0 0 0 0 0 0 -5.3005 11.2838 3.9188 H 0 0 0 0 0 0 -4.8213 12.6498 2.5189 C 0 0 0 0 0 0 -4.8802 13.5795 3.3206 O 0 0 0 0 0 0 -4.6134 9.5819 -0.2494 N 0 0 0 0 0 0 -4.2486 10.3629 -1.2849 C 0 0 0 0 0 0 -4.1422 11.6702 -1.0471 N 0 0 0 0 0 0 -3.9130 9.6560 -3.0202 Br 0 0 0 0 0 0 -4.8090 8.1375 -0.2475 C 0 0 0 0 0 0 -3.5120 7.3616 0.0574 C 0 0 2 0 0 0 -2.8030 7.5279 -0.7559 H 0 0 0 0 0 0 -3.7744 5.8527 0.2042 C 0 0 0 0 0 0 -2.5496 5.1590 0.0229 O 0 0 0 0 0 0 -2.5414 3.7820 0.1256 C 0 0 0 0 0 0 -3.7082 3.0088 0.3552 C 0 0 0 0 0 0 -3.6347 1.6060 0.4451 C 0 0 0 0 0 0 -2.3979 0.9521 0.3070 C 0 0 0 0 0 0 -1.2280 1.7019 0.0789 C 0 0 0 0 0 0 -1.2979 3.1165 -0.0114 C 0 0 0 0 0 0 -0.1117 3.8507 -0.2383 C 0 0 0 0 0 0 1.1242 3.1892 -0.3749 C 0 0 0 0 0 0 1.1863 1.7860 -0.2857 C 0 0 0 0 0 0 0.0120 1.0434 -0.0588 C 0 0 0 0 0 0 -2.9435 7.8564 1.2576 O 0 0 0 0 0 0 -5.0571 14.8420 0.8673 H 0 0 0 0 0 0 -3.3425 14.5908 1.2047 H 0 0 0 0 0 0 -4.0006 14.1831 -0.3760 H 0 0 0 0 0 0 -5.2006 7.8371 -1.2202 H 0 0 0 0 0 0 -5.5896 7.8865 0.4702 H 0 0 0 0 0 0 -4.4695 5.5310 -0.5732 H 0 0 0 0 0 0 -4.2249 5.6287 1.1727 H 0 0 0 0 0 0 -4.6786 3.4661 0.4659 H 0 0 0 0 0 0 -4.5309 1.0289 0.6203 H 0 0 0 0 0 0 -2.3514 -0.1250 0.3773 H 0 0 0 0 0 0 -0.1423 4.9285 -0.3067 H 0 0 0 0 0 0 2.0244 3.7612 -0.5473 H 0 0 0 0 0 0 2.1347 1.2794 -0.3903 H 0 0 0 0 0 0 0.0688 -0.0331 0.0093 H 0 0 0 0 0 0 -3.5464 7.7011 1.9735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00626343 > 16_R_30_18_15_17 > -20.4534 > 9.715e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC00626343-61 $$$$ ZINC00626343 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.9598 13.9876 1.0597 C 0 0 0 0 0 0 -4.4150 12.6323 1.3879 N 0 0 0 0 0 0 -4.4742 11.6221 0.3917 C 0 0 0 0 0 0 -4.9008 10.3739 0.6908 C 0 0 0 0 0 0 -5.3010 10.0434 2.0922 C 0 0 0 0 0 0 -5.7209 8.9390 2.4196 O 0 0 0 0 0 0 -5.1794 11.0730 2.9493 N 0 0 0 0 0 0 -5.4306 10.8854 3.9076 H 0 0 0 0 0 0 -4.7596 12.3322 2.6782 C 0 0 0 0 0 0 -4.7009 13.1631 3.5749 O 0 0 0 0 0 0 -4.8008 9.5997 -0.4380 N 0 0 0 0 0 0 -4.3229 10.3972 -1.4079 C 0 0 0 0 0 0 -3.9317 9.8672 -3.1909 Br 0 0 0 0 0 0 -5.0217 8.1519 -0.5999 C 0 0 0 0 0 0 -3.7077 7.3547 -0.4455 C 0 0 2 0 0 0 -3.1574 7.3788 -1.3883 H 0 0 0 0 0 0 -3.9417 5.8956 -0.0339 C 0 0 0 0 0 0 -2.6919 5.2348 -0.1591 O 0 0 0 0 0 0 -2.6136 3.8959 0.1702 C 0 0 0 0 0 0 -3.7209 3.1412 0.6358 C 0 0 0 0 0 0 -3.5767 1.7793 0.9602 C 0 0 0 0 0 0 -2.3277 1.1485 0.8258 C 0 0 0 0 0 0 -1.2169 1.8799 0.3637 C 0 0 0 0 0 0 -1.3577 3.2532 0.0343 C 0 0 0 0 0 0 -0.2296 3.9673 -0.4308 C 0 0 0 0 0 0 1.0178 3.3269 -0.5643 C 0 0 0 0 0 0 1.1499 1.9654 -0.2341 C 0 0 0 0 0 0 0.0343 1.2429 0.2289 C 0 0 0 0 0 0 -2.9057 7.9611 0.5549 O 0 0 0 0 0 0 -4.6864 14.7311 1.3950 H 0 0 0 0 0 0 -3.0154 14.2040 1.5633 H 0 0 0 0 0 0 -3.8105 14.1433 -0.0080 H 0 0 0 0 0 0 -5.4795 7.9625 -1.5725 H 0 0 0 0 0 0 -5.7525 7.8334 0.1437 H 0 0 0 0 0 0 -4.6688 5.4333 -0.7039 H 0 0 0 0 0 0 -4.3279 5.8385 0.9859 H 0 0 0 0 0 0 -4.6993 3.5790 0.7560 H 0 0 0 0 0 0 -4.4271 1.2144 1.3140 H 0 0 0 0 0 0 -2.2271 0.1023 1.0775 H 0 0 0 0 0 0 -0.3117 5.0113 -0.6923 H 0 0 0 0 0 0 1.8747 3.8794 -0.9219 H 0 0 0 0 0 0 2.1066 1.4734 -0.3370 H 0 0 0 0 0 0 0.1448 0.1974 0.4787 H 0 0 0 0 0 0 -2.2346 7.3225 0.7759 H 0 0 0 0 0 0 -4.1207 11.6365 -0.9332 N 0 3 0 0 0 0 -3.7402 12.4032 -1.4724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00626343 > 15_R_29_17_14_16 > -18.6013 > 8.67037e-05 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC00626343-62 $$$$ ZINC00627151 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.5458 2.2213 4.9547 C 0 0 0 0 0 0 -3.1826 1.3846 3.8104 N 0 0 0 0 0 0 -2.0972 1.7701 2.9785 C 0 0 0 0 0 0 -1.7748 0.9824 1.9269 C 0 0 0 0 0 0 -2.5123 -0.2381 1.6068 C 0 0 0 0 0 0 -2.2455 -0.9472 0.6391 O 0 0 0 0 0 0 -3.5135 -0.5010 2.4671 N 0 0 0 0 0 0 -4.0528 -1.3323 2.2949 H 0 0 0 0 0 0 -3.8855 0.2389 3.5451 C 0 0 0 0 0 0 -4.8287 -0.1358 4.2388 O 0 0 0 0 0 0 -0.6854 1.5678 1.2864 N 0 0 0 0 0 0 -0.4505 2.7037 1.9890 C 0 0 0 0 0 0 -1.2592 2.8754 3.0400 N 0 0 0 0 0 0 0.8424 3.8874 1.5386 S 0 0 0 0 0 0 0.0383 1.0785 0.1174 C 0 0 0 0 0 0 -0.5787 1.5721 -1.2030 C 0 0 2 0 0 0 -1.6356 1.3000 -1.2323 H 0 0 0 0 0 0 0.1273 0.9890 -2.4332 C 0 0 0 0 0 0 -0.6675 1.3129 -3.5654 O 0 0 0 0 0 0 -0.2457 0.8978 -4.8131 C 0 0 0 0 0 0 0.9521 0.1694 -5.0292 C 0 0 0 0 0 0 1.3307 -0.2228 -6.3268 C 0 0 0 0 0 0 0.5220 0.1047 -7.4290 C 0 0 0 0 0 0 -0.6716 0.8263 -7.2354 C 0 0 0 0 0 0 -1.0575 1.2229 -5.9284 C 0 0 0 0 0 0 -2.2608 1.9446 -5.7564 C 0 0 0 0 0 0 -3.0663 2.2680 -6.8656 C 0 0 0 0 0 0 -2.6767 1.8727 -8.1588 C 0 0 0 0 0 0 -1.4813 1.1527 -8.3434 C 0 0 0 0 0 0 -0.4502 2.9794 -1.2718 O 0 0 0 0 0 0 -4.5721 2.5770 4.8556 H 0 0 0 0 0 0 -3.4727 1.6517 5.8820 H 0 0 0 0 0 0 -2.9015 3.0953 5.0528 H 0 0 0 0 0 0 0.5872 3.7964 0.2236 H 0 0 0 0 0 0 0.0550 -0.0107 0.1454 H 0 0 0 0 0 0 1.0827 1.3837 0.1894 H 0 0 0 0 0 0 1.1394 1.3881 -2.5240 H 0 0 0 0 0 0 0.1941 -0.0963 -2.3378 H 0 0 0 0 0 0 1.6047 -0.1045 -4.2152 H 0 0 0 0 0 0 2.2457 -0.7769 -6.4774 H 0 0 0 0 0 0 0.8214 -0.2005 -8.4213 H 0 0 0 0 0 0 -2.5764 2.2540 -4.7712 H 0 0 0 0 0 0 -3.9843 2.8195 -6.7228 H 0 0 0 0 0 0 -3.2949 2.1209 -9.0094 H 0 0 0 0 0 0 -1.1901 0.8523 -9.3394 H 0 0 0 0 0 0 -0.7509 3.2403 -2.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00627151 > 16_R_30_18_15_17 > -24.561 > 5.44828e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC00627151-63 $$$$ ZINC00627151 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.4603 2.4676 4.9610 C 0 0 0 0 0 0 -3.1626 1.5313 3.8719 N 0 0 0 0 0 0 -2.0809 1.7674 2.9832 C 0 0 0 0 0 0 -1.8018 0.9059 1.9828 C 0 0 0 0 0 0 -2.6527 -0.3055 1.7895 C 0 0 0 0 0 0 -2.4548 -1.1059 0.8821 O 0 0 0 0 0 0 -3.6443 -0.4252 2.6906 N 0 0 0 0 0 0 -4.2411 -1.2326 2.5960 H 0 0 0 0 0 0 -3.9415 0.4176 3.7097 C 0 0 0 0 0 0 -4.8841 0.1711 4.4502 O 0 0 0 0 0 0 -0.7214 1.3847 1.2877 N 0 0 0 0 0 0 -0.3618 2.5543 1.8624 C 0 0 0 0 0 0 0.9723 3.6600 1.3436 S 0 0 0 0 0 0 -0.0559 0.8123 0.0995 C 0 0 0 0 0 0 -0.7074 1.2794 -1.2162 C 0 0 2 0 0 0 -1.7109 0.8560 -1.2940 H 0 0 0 0 0 0 0.1036 0.8855 -2.4571 C 0 0 0 0 0 0 -0.7121 1.1769 -3.5815 O 0 0 0 0 0 0 -0.2139 0.9268 -4.8452 C 0 0 0 0 0 0 1.0761 0.3862 -5.0820 C 0 0 0 0 0 0 1.5294 0.1576 -6.3946 C 0 0 0 0 0 0 0.7049 0.4636 -7.4911 C 0 0 0 0 0 0 -0.5795 0.9992 -7.2769 C 0 0 0 0 0 0 -1.0413 1.2306 -5.9550 C 0 0 0 0 0 0 -2.3355 1.7667 -5.7635 C 0 0 0 0 0 0 -3.1557 2.0692 -6.8680 C 0 0 0 0 0 0 -2.6901 1.8384 -8.1757 C 0 0 0 0 0 0 -1.4041 1.3040 -8.3799 C 0 0 0 0 0 0 -0.8034 2.6911 -1.1938 O 0 0 0 0 0 0 -4.4637 2.8825 4.8446 H 0 0 0 0 0 0 -3.4278 1.9568 5.9257 H 0 0 0 0 0 0 -2.7634 3.3033 5.0115 H 0 0 0 0 0 0 0.7073 3.5390 0.0330 H 0 0 0 0 0 0 -0.0790 -0.2759 0.1723 H 0 0 0 0 0 0 0.9994 1.0885 0.1247 H 0 0 0 0 0 0 1.0491 1.4301 -2.4933 H 0 0 0 0 0 0 0.3226 -0.1835 -2.4316 H 0 0 0 0 0 0 1.7459 0.1346 -4.2750 H 0 0 0 0 0 0 2.5140 -0.2544 -6.5631 H 0 0 0 0 0 0 1.0621 0.2847 -8.4953 H 0 0 0 0 0 0 -2.7113 1.9483 -4.7682 H 0 0 0 0 0 0 -4.1437 2.4780 -6.7131 H 0 0 0 0 0 0 -3.3190 2.0700 -9.0235 H 0 0 0 0 0 0 -1.0554 1.1291 -9.3876 H 0 0 0 0 0 0 -1.0383 2.9555 -2.0784 H 0 0 0 0 0 0 -1.1761 2.7925 2.9071 N 0 3 0 0 0 0 -1.1163 3.6115 3.4989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00627151 > 15_R_29_17_14_16 > -13.932 > 0.000155549 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC00627151-64 $$$$ ZINC00628315 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1229 2.4992 9.0550 C 0 0 0 0 0 0 -3.0153 2.3329 7.5454 C 0 0 0 0 0 0 -3.7214 1.5008 6.9829 O 0 0 0 0 0 0 -2.1389 3.1451 6.9294 N 0 0 0 0 0 0 -1.8062 3.2358 5.5496 C 0 0 0 0 0 0 -1.1155 4.3906 5.1273 C 0 0 0 0 0 0 -0.7353 4.5503 3.7814 C 0 0 0 0 0 0 -1.0294 3.5445 2.8311 C 0 0 0 0 0 0 -1.7192 2.3895 3.2528 C 0 0 0 0 0 0 -2.0991 2.2297 4.5988 C 0 0 0 0 0 0 -0.6957 3.6342 1.4529 N 0 0 0 0 0 0 0.1714 4.4459 0.8224 C 0 0 0 0 0 0 0.8630 5.2941 1.3800 O 0 0 0 0 0 0 0.2900 4.2742 -0.6924 C 0 0 0 0 0 0 -0.5622 2.8047 -1.3680 S 0 0 0 0 0 0 -0.1487 3.0057 -3.0736 C 0 0 0 0 0 0 0.5309 4.0410 -3.5852 N 0 0 0 0 0 0 0.6535 3.8363 -4.9756 N 0 0 0 0 0 0 0.0549 2.7047 -5.2579 C 0 0 0 0 0 0 -0.4415 2.1886 -4.0886 N 0 0 0 0 0 0 -1.0883 1.0372 -4.1565 C 0 0 0 0 0 0 -1.7035 0.2652 -3.1415 C 0 0 0 0 0 0 -2.3355 -0.9499 -3.5085 C 0 0 0 0 0 0 -2.3653 -1.4052 -4.8537 C 0 0 0 0 0 0 -1.7609 -0.6590 -5.8897 C 0 0 0 0 0 0 -1.1442 0.5375 -5.4958 C 0 0 0 0 0 0 -0.3245 1.6290 -6.6312 S 0 0 0 0 0 0 -3.4677 3.5020 9.3066 H 0 0 0 0 0 0 -3.8358 1.7829 9.4649 H 0 0 0 0 0 0 -2.1576 2.3259 9.5304 H 0 0 0 0 0 0 -1.6811 3.8129 7.5278 H 0 0 0 0 0 0 -0.8747 5.1753 5.8293 H 0 0 0 0 0 0 -0.2238 5.4590 3.5022 H 0 0 0 0 0 0 -1.9594 1.6057 2.5497 H 0 0 0 0 0 0 -2.6097 1.3204 4.8775 H 0 0 0 0 0 0 -1.1318 2.9591 0.8419 H 0 0 0 0 0 0 1.3492 4.2219 -0.9477 H 0 0 0 0 0 0 -0.1077 5.1721 -1.1667 H 0 0 0 0 0 0 -1.7124 0.5590 -2.1052 H 0 0 0 0 0 0 -2.8083 -1.5474 -2.7420 H 0 0 0 0 0 0 -2.8584 -2.3379 -5.0889 H 0 0 0 0 0 0 -1.7729 -0.9889 -6.9186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00628315 > 13.6791 > 0.000158069 > 1 > ZINC00628315-65 $$$$ ZINC00628450 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.6156 4.3270 9.6252 C 0 0 0 0 0 0 -2.7862 5.0833 8.5839 C 0 0 0 0 0 0 -2.7936 4.3578 7.3669 O 0 0 0 0 0 0 -2.1232 4.8411 6.3033 C 0 0 0 0 0 0 -1.4882 5.8972 6.3225 O 0 0 0 0 0 0 -2.2283 3.9656 5.0996 C 0 0 0 0 0 0 -1.5758 4.3474 3.9065 C 0 0 0 0 0 0 -1.6572 3.5428 2.7534 C 0 0 0 0 0 0 -2.3975 2.3425 2.7657 C 0 0 0 0 0 0 -3.0451 1.9507 3.9613 C 0 0 0 0 0 0 -2.9630 2.7564 5.1141 C 0 0 0 0 0 0 -2.4184 1.5818 1.5653 N 0 0 0 0 0 0 -3.2145 0.5625 1.1972 C 0 0 0 0 0 0 -4.1159 0.0954 1.8882 O 0 0 0 0 0 0 -2.9582 -0.0357 -0.1863 C 0 0 0 0 0 0 -1.8973 0.9796 -1.2746 S 0 0 0 0 0 0 -1.9194 -0.0452 -2.7131 C 0 0 0 0 0 0 -2.4546 -1.2720 -2.7770 N 0 0 0 0 0 0 -2.2655 -1.7612 -4.0866 N 0 0 0 0 0 0 -1.6324 -0.8333 -4.7623 C 0 0 0 0 0 0 -1.4166 0.2268 -3.9200 N 0 0 0 0 0 0 -0.7853 1.2789 -4.4133 C 0 0 0 0 0 0 -0.4236 2.5048 -3.8044 C 0 0 0 0 0 0 0.2595 3.4702 -4.5867 C 0 0 0 0 0 0 0.5852 3.2391 -5.9499 C 0 0 0 0 0 0 0.2381 2.0272 -6.5873 C 0 0 0 0 0 0 -0.4365 1.0926 -5.7881 C 0 0 0 0 0 0 -0.9676 -0.4934 -6.3839 S 0 0 0 0 0 0 -3.2049 3.3336 9.8071 H 0 0 0 0 0 0 -3.6283 4.8628 10.5743 H 0 0 0 0 0 0 -4.6475 4.2091 9.2936 H 0 0 0 0 0 0 -1.7608 5.2062 8.9358 H 0 0 0 0 0 0 -3.2006 6.0798 8.4236 H 0 0 0 0 0 0 -1.0065 5.2660 3.8720 H 0 0 0 0 0 0 -1.1471 3.8633 1.8567 H 0 0 0 0 0 0 -3.6082 1.0318 4.0246 H 0 0 0 0 0 0 -3.4721 2.4285 6.0090 H 0 0 0 0 0 0 -1.7744 1.8691 0.8434 H 0 0 0 0 0 0 -3.9209 -0.1945 -0.6740 H 0 0 0 0 0 0 -2.5040 -1.0179 -0.0512 H 0 0 0 0 0 0 -0.6447 2.7366 -2.7760 H 0 0 0 0 0 0 0.5403 4.4099 -4.1326 H 0 0 0 0 0 0 1.1066 4.0030 -6.5094 H 0 0 0 0 0 0 0.4765 1.8331 -7.6232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00628450 > 24.7833 > 0.000158132 > 1 > ZINC00628450-66 $$$$ ZINC00629377 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.7447 1.8483 -0.1495 C 0 0 0 0 0 0 2.4231 1.2200 -0.1284 N 0 0 0 0 0 0 1.2660 2.0284 0.0356 C 0 0 0 0 0 0 0.0511 1.4347 0.0488 C 0 0 0 0 0 0 -0.1075 -0.0138 -0.0866 C 0 0 0 0 0 0 -1.2027 -0.5766 -0.0600 O 0 0 0 0 0 0 1.0562 -0.6724 -0.2384 N 0 0 0 0 0 0 1.0036 -1.6720 -0.3347 H 0 0 0 0 0 0 2.3047 -0.1373 -0.2662 C 0 0 0 0 0 0 3.2761 -0.8759 -0.4156 O 0 0 0 0 0 0 -0.9094 2.4370 0.2045 N 0 0 0 0 0 0 -0.1760 3.5803 0.3096 C 0 0 0 0 0 0 1.1415 3.4008 0.1815 N 0 0 0 0 0 0 -0.7292 4.8521 0.5029 N 0 0 0 0 0 0 -1.8943 5.2602 1.2931 C 0 0 0 0 0 0 -2.0168 6.7798 1.2208 C 0 0 0 0 0 0 -0.5810 7.2140 1.0307 C 0 0 0 0 0 0 -0.0152 6.0871 0.1734 C 0 0 0 0 0 0 -2.3589 2.2613 0.1981 C 0 0 0 0 0 0 -2.9566 1.9809 1.5944 C 0 0 1 0 0 0 -2.7914 2.8421 2.2407 H 0 0 0 0 0 0 -4.4664 1.6947 1.5133 C 0 0 0 0 0 0 -5.0558 1.9814 2.7735 O 0 0 0 0 0 0 -6.4080 1.7736 2.9289 C 0 0 0 0 0 0 -7.2729 1.3246 1.8989 C 0 0 0 0 0 0 -8.6469 1.1432 2.1529 C 0 0 0 0 0 0 -9.1713 1.4068 3.4316 C 0 0 0 0 0 0 -8.3202 1.8525 4.4589 C 0 0 0 0 0 0 -6.9468 2.0339 4.2050 C 0 0 0 0 0 0 -10.8536 1.1843 3.7377 Cl 0 0 0 0 0 0 -2.3054 0.8696 2.1832 O 0 0 0 0 0 0 4.3727 1.4414 0.6441 H 0 0 0 0 0 0 4.2399 1.6607 -1.1030 H 0 0 0 0 0 0 3.6952 2.9282 -0.0089 H 0 0 0 0 0 0 -2.8261 4.8133 0.9574 H 0 0 0 0 0 0 -1.7296 4.9493 2.3261 H 0 0 0 0 0 0 -2.4834 7.2123 2.1065 H 0 0 0 0 0 0 -2.6091 7.0654 0.3504 H 0 0 0 0 0 0 -0.0679 7.2407 1.9932 H 0 0 0 0 0 0 -0.4827 8.1949 0.5647 H 0 0 0 0 0 0 1.0601 5.9870 0.3310 H 0 0 0 0 0 0 -0.1673 6.2991 -0.8856 H 0 0 0 0 0 0 -2.8148 3.1345 -0.2643 H 0 0 0 0 0 0 -2.6076 1.4504 -0.4850 H 0 0 0 0 0 0 -4.9198 2.3521 0.7696 H 0 0 0 0 0 0 -4.6504 0.6639 1.2051 H 0 0 0 0 0 0 -6.9102 1.1114 0.9055 H 0 0 0 0 0 0 -9.3024 0.8004 1.3660 H 0 0 0 0 0 0 -8.7206 2.0542 5.4413 H 0 0 0 0 0 0 -6.2965 2.3744 4.9975 H 0 0 0 0 0 0 -2.3233 0.1413 1.5726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00629377 > 20_S_31_22_19_21 > -21.8026 > 0.000113084 > 1 > 20_S_31_22_19_21 > 20_S_31_22_19_21 > ZINC00629377-67 $$$$ ZINC00629377 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5192 1.5074 0.2208 C 0 0 0 0 0 0 2.1281 1.0564 0.1103 N 0 0 0 0 0 0 1.0577 1.9895 0.0979 C 0 0 0 0 0 0 -0.2226 1.5842 -0.0033 C 0 0 0 0 0 0 -0.5267 0.1236 -0.1173 C 0 0 0 0 0 0 -1.6620 -0.3149 -0.2734 O 0 0 0 0 0 0 0.5621 -0.6648 -0.0640 N 0 0 0 0 0 0 0.3943 -1.6571 -0.1205 H 0 0 0 0 0 0 1.8564 -0.2829 0.0490 C 0 0 0 0 0 0 2.7421 -1.1270 0.0871 O 0 0 0 0 0 0 -1.0359 2.6908 0.0576 N 0 0 0 0 0 0 -0.2310 3.7743 0.1831 C 0 0 0 0 0 0 -0.5691 5.0719 0.2831 N 0 0 0 0 0 0 -1.6726 5.6146 1.0775 C 0 0 0 0 0 0 -1.5534 7.1375 1.0316 C 0 0 0 0 0 0 -0.0758 7.3692 0.7689 C 0 0 0 0 0 0 0.3029 6.1802 -0.1093 C 0 0 0 0 0 0 -2.5124 2.6931 0.0316 C 0 0 0 0 0 0 -3.1375 2.5102 1.4363 C 0 0 1 0 0 0 -3.2089 3.4749 1.9380 H 0 0 0 0 0 0 -4.5343 1.8773 1.3791 C 0 0 0 0 0 0 -5.1009 2.0069 2.6752 O 0 0 0 0 0 0 -6.3681 1.5102 2.8864 C 0 0 0 0 0 0 -7.1457 0.8561 1.8972 C 0 0 0 0 0 0 -8.4349 0.3791 2.2066 C 0 0 0 0 0 0 -8.9610 0.5483 3.5002 C 0 0 0 0 0 0 -8.1965 1.1962 4.4871 C 0 0 0 0 0 0 -6.9077 1.6731 4.1787 C 0 0 0 0 0 0 -10.5385 -0.0371 3.8743 Cl 0 0 0 0 0 0 -2.3205 1.6670 2.2311 O 0 0 0 0 0 0 4.1260 1.0868 -0.5842 H 0 0 0 0 0 0 3.6236 2.5904 0.1712 H 0 0 0 0 0 0 3.9530 1.1741 1.1658 H 0 0 0 0 0 0 -2.6527 5.3258 0.7044 H 0 0 0 0 0 0 -1.5834 5.2586 2.1055 H 0 0 0 0 0 0 -1.9078 7.6201 1.9437 H 0 0 0 0 0 0 -2.1401 7.5299 0.1991 H 0 0 0 0 0 0 0.4763 7.3346 1.7095 H 0 0 0 0 0 0 0.1278 8.3312 0.2960 H 0 0 0 0 0 0 1.3654 5.9573 -0.0121 H 0 0 0 0 0 0 0.1118 6.4162 -1.1580 H 0 0 0 0 0 0 -2.8712 3.5923 -0.4674 H 0 0 0 0 0 0 -2.8282 1.8801 -0.6218 H 0 0 0 0 0 0 -5.1525 2.4133 0.6566 H 0 0 0 0 0 0 -4.4732 0.8322 1.0684 H 0 0 0 0 0 0 -6.7818 0.7041 0.8930 H 0 0 0 0 0 0 -9.0252 -0.1192 1.4514 H 0 0 0 0 0 0 -8.6010 1.3264 5.4803 H 0 0 0 0 0 0 -6.3292 2.1699 4.9436 H 0 0 0 0 0 0 -2.8428 1.4322 2.9909 H 0 0 0 0 0 0 1.0477 3.3528 0.1923 N 0 3 0 0 0 0 1.8448 3.9624 0.3023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 51 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00629377 > 19_S_30_21_18_20 > -6.71843 > 8.37321e-05 > 1 > 19_S_30_21_18_20 > 19_S_30_21_18_20 > ZINC00629377-68 $$$$ ZINC00630900 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.4416 -5.9012 -1.0823 C 0 0 0 0 0 0 -7.9717 -4.7002 -0.5130 C 0 0 0 0 0 0 -7.2199 -4.7446 0.6777 C 0 0 0 0 0 0 -6.9253 -5.9711 1.3004 C 0 0 0 0 0 0 -7.3945 -7.1678 0.7287 C 0 0 0 0 0 0 -8.1520 -7.1332 -0.4600 C 0 0 0 0 0 0 -7.0381 -8.6785 1.4790 Cl 0 0 0 0 0 0 -6.5902 -3.2364 1.3990 S 0 0 0 0 0 0 -7.1213 -3.1072 2.7615 O 0 0 0 0 0 0 -6.7309 -2.1463 0.4229 O 0 0 0 0 0 0 -4.9178 -3.5614 1.5531 N 0 0 1 0 0 0 -4.1101 -3.6596 0.3419 C 0 0 0 0 0 0 -2.9062 -2.7466 0.4231 C 0 0 0 0 0 0 -1.6169 -3.2756 0.6329 C 0 0 0 0 0 0 -0.5071 -2.4127 0.7231 C 0 0 0 0 0 0 -0.6713 -1.0156 0.6000 C 0 0 0 0 0 0 -1.9715 -0.4897 0.4107 C 0 0 0 0 0 0 -3.0816 -1.3519 0.3195 C 0 0 0 0 0 0 0.5235 -0.1125 0.7162 C 0 0 0 0 0 0 1.5035 -0.4318 1.3862 O 0 0 0 0 0 0 0.4672 1.0117 -0.0022 N 0 0 0 0 0 0 1.5045 2.0272 -0.0622 C 0 0 0 0 0 0 0.8378 3.3997 -0.1967 C 0 0 1 0 0 0 0.2542 3.6263 0.6983 H 0 0 0 0 0 0 1.7975 4.5500 -0.4953 C 0 0 0 0 0 0 0.9566 5.5232 -1.3128 C 0 0 0 0 0 0 -0.3451 4.7660 -1.5872 C 0 0 0 0 0 0 -0.0302 3.4077 -1.3194 O 0 0 0 0 0 0 -9.0225 -5.8780 -1.9934 H 0 0 0 0 0 0 -8.1841 -3.7481 -0.9792 H 0 0 0 0 0 0 -6.3437 -5.9827 2.2107 H 0 0 0 0 0 0 -8.5105 -8.0560 -0.8938 H 0 0 0 0 0 0 -4.5101 -2.8907 2.2028 H 0 0 0 0 0 0 -4.6995 -3.3906 -0.5364 H 0 0 0 0 0 0 -3.7979 -4.6952 0.2031 H 0 0 0 0 0 0 -1.4713 -4.3417 0.7326 H 0 0 0 0 0 0 0.4795 -2.8230 0.8904 H 0 0 0 0 0 0 -2.1315 0.5769 0.3453 H 0 0 0 0 0 0 -4.0724 -0.9411 0.1767 H 0 0 0 0 0 0 -0.3517 1.1835 -0.5659 H 0 0 0 0 0 0 2.1390 2.0046 0.8261 H 0 0 0 0 0 0 2.1429 1.8192 -0.9214 H 0 0 0 0 0 0 2.2008 4.9966 0.4141 H 0 0 0 0 0 0 2.6376 4.2011 -1.0973 H 0 0 0 0 0 0 0.7638 6.4530 -0.7766 H 0 0 0 0 0 0 1.4651 5.7740 -2.2445 H 0 0 0 0 0 0 -1.1321 5.0935 -0.9058 H 0 0 0 0 0 0 -0.7031 4.8992 -2.6085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00630900 > 23_R_28_22_25_24 > -28.2935 > 0.000170144 > 1 > 11_R_8_12_33 > 23_R_28_22_25_24 > 11_R_8_12_33 > 23_R_28_22_25_24 > ZINC00630900-69 $$$$ ZINC00630903 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.4695 4.5888 -11.6195 C 0 0 0 0 0 0 -4.8875 4.3154 -10.3012 C 0 0 0 0 0 0 -4.6880 3.0286 -9.7631 C 0 0 0 0 0 0 -4.0700 2.0171 -10.5207 C 0 0 0 0 0 0 -3.6527 2.2940 -11.8353 C 0 0 0 0 0 0 -3.8526 3.5772 -12.3843 C 0 0 0 0 0 0 -2.8908 1.0648 -12.7739 Cl 0 0 0 0 0 0 -5.1832 2.6698 -8.0846 S 0 0 0 0 0 0 -6.1469 1.5624 -8.1012 O 0 0 0 0 0 0 -5.4907 3.9337 -7.4003 O 0 0 0 0 0 0 -3.7446 2.0569 -7.3915 N 0 0 1 0 0 0 -2.6204 2.9591 -7.1705 C 0 0 0 0 0 0 -1.8480 2.5632 -5.9311 C 0 0 0 0 0 0 -0.6859 1.7735 -6.0382 C 0 0 0 0 0 0 0.0202 1.3966 -4.8790 C 0 0 0 0 0 0 -0.4348 1.7901 -3.6016 C 0 0 0 0 0 0 -1.5990 2.5884 -3.5012 C 0 0 0 0 0 0 -2.3052 2.9661 -4.6602 C 0 0 0 0 0 0 0.3415 1.3902 -2.3794 C 0 0 0 0 0 0 1.5570 1.2115 -2.4242 O 0 0 0 0 0 0 -0.3853 1.1849 -1.2781 N 0 0 0 0 0 0 0.1379 0.7741 0.0134 C 0 0 0 0 0 0 -0.6945 1.4410 1.1129 C 0 0 2 0 0 0 -0.5675 2.5253 1.0785 H 0 0 0 0 0 0 -0.4143 0.9304 2.5253 C 0 0 0 0 0 0 -1.7521 1.0801 3.2400 C 0 0 0 0 0 0 -2.7318 1.4844 2.1358 C 0 0 0 0 0 0 -2.0690 1.1390 0.9288 O 0 0 0 0 0 0 -4.6213 5.5714 -12.0431 H 0 0 0 0 0 0 -5.3602 5.0811 -9.7020 H 0 0 0 0 0 0 -3.9227 1.0386 -10.0872 H 0 0 0 0 0 0 -3.5306 3.7834 -13.3952 H 0 0 0 0 0 0 -3.9548 1.4982 -6.5663 H 0 0 0 0 0 0 -2.9768 3.9833 -7.0478 H 0 0 0 0 0 0 -1.9728 2.9557 -8.0481 H 0 0 0 0 0 0 -0.3299 1.4534 -7.0071 H 0 0 0 0 0 0 0.9167 0.7981 -4.9672 H 0 0 0 0 0 0 -1.9552 2.9249 -2.5382 H 0 0 0 0 0 0 -3.1973 3.5710 -4.5722 H 0 0 0 0 0 0 -1.3856 1.3052 -1.3306 H 0 0 0 0 0 0 0.0737 -0.3124 0.0824 H 0 0 0 0 0 0 1.1900 1.0442 0.1241 H 0 0 0 0 0 0 -0.1301 -0.1225 2.5030 H 0 0 0 0 0 0 0.3908 1.4834 3.0103 H 0 0 0 0 0 0 -2.0471 0.1332 3.6936 H 0 0 0 0 0 0 -1.7172 1.8321 4.0290 H 0 0 0 0 0 0 -3.6949 0.9801 2.2213 H 0 0 0 0 0 0 -2.9091 2.5611 2.1532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00630903 > 23_S_28_22_25_24 > -28.3016 > 8.95259e-05 > 1 > 11_R_8_12_33 > 23_S_28_22_25_24 > 11_R_8_12_33 > 23_S_28_22_25_24 > ZINC00630903-70 $$$$ ZINC00630910 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0796 0.3557 -0.7762 C 0 0 0 0 0 0 -1.3110 0.4723 -0.5778 C 0 0 0 0 0 0 -1.9018 1.7499 -0.5298 C 0 0 0 0 0 0 -1.1210 2.9124 -0.6702 C 0 0 0 0 0 0 0.2671 2.7923 -0.8673 C 0 0 0 0 0 0 0.8664 1.5171 -0.9206 C 0 0 0 0 0 0 1.2376 4.2068 -1.0391 Cl 0 0 0 0 0 0 -3.6612 1.8873 -0.2509 S 0 0 0 0 0 0 -3.9999 3.3018 -0.0403 O 0 0 0 0 0 0 -4.3661 1.0784 -1.2532 O 0 0 0 0 0 0 -3.8633 1.0912 1.2488 N 0 0 1 0 0 0 -3.3461 1.7163 2.4607 C 0 0 0 0 0 0 -4.0690 1.2032 3.6883 C 0 0 0 0 0 0 -4.9863 2.0264 4.3728 C 0 0 0 0 0 0 -5.6617 1.5388 5.5088 C 0 0 0 0 0 0 -5.4435 0.2156 5.9576 C 0 0 0 0 0 0 -4.5097 -0.5968 5.2792 C 0 0 0 0 0 0 -3.8333 -0.1098 4.1437 C 0 0 0 0 0 0 -6.1319 -0.3099 7.1881 C 0 0 0 0 0 0 -5.4364 -0.7844 8.0864 O 0 0 0 0 0 0 -7.4860 -0.2271 7.2687 N 0 0 0 0 0 0 -8.3941 0.0181 6.1308 C 0 0 0 0 0 0 -9.3765 -1.1530 5.9398 C 0 0 0 0 0 0 -10.1353 -1.4748 7.2328 C 0 0 0 0 0 0 -9.1531 -1.6945 8.3892 C 0 0 0 0 0 0 -8.1927 -0.5015 8.5326 C 0 0 0 0 0 0 0.5414 -0.6204 -0.8183 H 0 0 0 0 0 0 -1.9329 -0.4047 -0.4645 H 0 0 0 0 0 0 -1.5864 3.8863 -0.6275 H 0 0 0 0 0 0 1.9330 1.4325 -1.0731 H 0 0 0 0 0 0 -4.8220 0.7661 1.3593 H 0 0 0 0 0 0 -2.2767 1.5193 2.5457 H 0 0 0 0 0 0 -3.4627 2.7996 2.3975 H 0 0 0 0 0 0 -5.1727 3.0359 4.0338 H 0 0 0 0 0 0 -6.3502 2.1831 6.0371 H 0 0 0 0 0 0 -4.3137 -1.5992 5.6343 H 0 0 0 0 0 0 -3.1296 -0.7454 3.6251 H 0 0 0 0 0 0 -8.9439 0.9407 6.3203 H 0 0 0 0 0 0 -7.8743 0.1645 5.1851 H 0 0 0 0 0 0 -8.8257 -2.0366 5.6134 H 0 0 0 0 0 0 -10.0828 -0.9213 5.1416 H 0 0 0 0 0 0 -10.7601 -2.3582 7.0947 H 0 0 0 0 0 0 -10.8097 -0.6526 7.4762 H 0 0 0 0 0 0 -8.5777 -2.6055 8.2171 H 0 0 0 0 0 0 -9.7003 -1.8479 9.3202 H 0 0 0 0 0 0 -7.5108 -0.6857 9.3649 H 0 0 0 0 0 0 -8.7533 0.3919 8.8099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00630910 > 3.74763 > 0.000118953 > 1 > 11_R_8_12_31 > 11_R_8_12_31 > ZINC00630910-71 $$$$ ZINC00631080 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.2772 0.6191 5.1417 C 0 0 0 0 0 0 -0.8154 0.9472 4.1449 C 0 0 0 0 0 0 -2.0497 0.2712 4.1986 C 0 0 0 0 0 0 -3.0670 0.5793 3.2752 C 0 0 0 0 0 0 -2.8661 1.5653 2.2840 C 0 0 0 0 0 0 -1.6209 2.2468 2.2321 C 0 0 0 0 0 0 -0.6065 1.9357 3.1622 C 0 0 0 0 0 0 -1.2520 3.5071 0.9904 S 0 0 0 0 0 0 0.1039 4.0371 1.1987 O 0 0 0 0 0 0 -2.4007 4.4098 0.8301 O 0 0 0 0 0 0 -1.1789 2.6291 -0.4922 N 0 0 0 0 0 0 -0.5510 1.4736 -0.7710 C 0 0 0 0 0 0 0.5916 1.0556 -0.0551 C 0 0 0 0 0 0 1.2219 -0.1650 -0.3659 C 0 0 0 0 0 0 0.7276 -0.9802 -1.4109 C 0 0 0 0 0 0 -0.4178 -0.5606 -2.1212 C 0 0 0 0 0 0 -1.0472 0.6605 -1.8103 C 0 0 0 0 0 0 1.3740 -2.2945 -1.7472 C 0 0 0 0 0 0 0.6955 -3.2286 -2.1688 O 0 0 0 0 0 0 2.7093 -2.3068 -1.6206 N 0 0 0 0 0 0 3.6432 -3.3575 -1.8207 C 0 0 0 0 0 0 3.3078 -4.6805 -2.2012 C 0 0 0 0 0 0 4.3210 -5.6453 -2.3700 C 0 0 0 0 0 0 5.6703 -5.3011 -2.1603 C 0 0 0 0 0 0 6.0070 -3.9882 -1.7793 C 0 0 0 0 0 0 4.9963 -3.0236 -1.6103 C 0 0 0 0 0 0 5.3219 -1.7614 -1.2391 F 0 0 0 0 0 0 -3.9955 1.8618 1.3116 C 0 0 0 0 0 0 0.1480 1.2095 6.0493 H 0 0 0 0 0 0 0.2520 -0.4370 5.4123 H 0 0 0 0 0 0 1.2628 0.8364 4.7289 H 0 0 0 0 0 0 -2.2238 -0.4861 4.9502 H 0 0 0 0 0 0 -4.0073 0.0501 3.3349 H 0 0 0 0 0 0 0.3347 2.4638 3.1144 H 0 0 0 0 0 0 -1.8626 2.9451 -1.1587 H 0 0 0 0 0 0 1.0015 1.6668 0.7355 H 0 0 0 0 0 0 2.0813 -0.4672 0.2147 H 0 0 0 0 0 0 -0.8160 -1.1815 -2.9120 H 0 0 0 0 0 0 -1.9205 0.9569 -2.3729 H 0 0 0 0 0 0 3.1227 -1.4311 -1.3384 H 0 0 0 0 0 0 2.2859 -4.9838 -2.3698 H 0 0 0 0 0 0 4.0590 -6.6526 -2.6616 H 0 0 0 0 0 0 6.4453 -6.0428 -2.2906 H 0 0 0 0 0 0 7.0391 -3.7165 -1.6151 H 0 0 0 0 0 0 -3.6565 1.7810 0.2798 H 0 0 0 0 0 0 -4.8230 1.1636 1.4391 H 0 0 0 0 0 0 -4.3847 2.8673 1.4739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00631080 > 0.383533 > 7.29881e-05 > 1 > ZINC00631080-72 $$$$ ZINC00631142 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.6687 -4.4067 11.3115 C 0 0 0 0 0 0 7.0893 -3.6074 10.1431 C 0 0 0 0 0 0 6.0946 -4.3989 9.5106 O 0 0 0 0 0 0 5.4239 -3.8690 8.4302 C 0 0 0 0 0 0 4.4309 -4.6734 7.8398 C 0 0 0 0 0 0 3.6923 -4.2177 6.7315 C 0 0 0 0 0 0 3.9344 -2.9319 6.1936 C 0 0 0 0 0 0 4.9361 -2.1273 6.7755 C 0 0 0 0 0 0 5.6727 -2.5860 7.8848 C 0 0 0 0 0 0 3.2473 -2.4069 5.0657 N 0 0 0 0 0 0 2.0903 -2.8047 4.5097 C 0 0 0 0 0 0 1.3439 -3.6647 4.9715 O 0 0 0 0 0 0 1.6851 -2.0229 3.2918 C 0 0 0 0 0 0 0.3199 -1.7588 3.0506 C 0 0 0 0 0 0 -0.0810 -1.0418 1.9069 C 0 0 0 0 0 0 0.8795 -0.5799 0.9816 C 0 0 0 0 0 0 2.2421 -0.8684 1.2036 C 0 0 0 0 0 0 2.6438 -1.5851 2.3483 C 0 0 0 0 0 0 0.5318 0.1130 -0.1171 N 0 0 0 0 0 0 -0.8287 1.1361 -0.3882 S 0 0 0 0 0 0 -0.4704 1.9152 -1.5813 O 0 0 0 0 0 0 -2.0105 0.2628 -0.3627 O 0 0 0 0 0 0 -0.8341 2.2163 1.0361 C 0 0 0 0 0 0 0.1035 3.2652 1.1110 C 0 0 0 0 0 0 0.1132 4.1104 2.2392 C 0 0 0 0 0 0 -0.8130 3.8980 3.2812 C 0 0 0 0 0 0 -1.7484 2.8470 3.1968 C 0 0 0 0 0 0 -1.7628 2.0032 2.0720 C 0 0 0 0 0 0 -2.6329 2.6496 4.2011 F 0 0 0 0 0 0 8.4400 -3.8380 11.8307 H 0 0 0 0 0 0 6.8922 -4.6578 12.0344 H 0 0 0 0 0 0 8.1149 -5.3383 10.9628 H 0 0 0 0 0 0 7.8845 -3.3600 9.4381 H 0 0 0 0 0 0 6.6570 -2.6767 10.5141 H 0 0 0 0 0 0 4.2339 -5.6559 8.2431 H 0 0 0 0 0 0 2.9495 -4.8783 6.3096 H 0 0 0 0 0 0 5.1474 -1.1441 6.3820 H 0 0 0 0 0 0 6.4249 -1.9333 8.2998 H 0 0 0 0 0 0 3.6577 -1.5969 4.6330 H 0 0 0 0 0 0 -0.4279 -2.1160 3.7458 H 0 0 0 0 0 0 -1.1355 -0.8739 1.7440 H 0 0 0 0 0 0 2.9929 -0.5443 0.4973 H 0 0 0 0 0 0 3.6920 -1.8097 2.4829 H 0 0 0 0 0 0 1.2283 0.2004 -0.8381 H 0 0 0 0 0 0 0.8038 3.4132 0.3012 H 0 0 0 0 0 0 0.8262 4.9196 2.3052 H 0 0 0 0 0 0 -0.8123 4.5415 4.1492 H 0 0 0 0 0 0 -2.4792 1.1982 2.0024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00631142 > -18.1697 > 8.20734e-05 > 1 > ZINC00631142-73 $$$$ ZINC00632538 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.5851 8.7648 0.5670 C 0 0 0 0 0 0 -4.1170 9.0836 0.6060 C 0 0 0 0 0 0 -3.4872 10.3512 0.7464 C 0 0 0 0 0 0 -2.1493 10.0538 0.7178 C 0 0 0 0 0 0 -2.0148 8.6671 0.5664 N 0 0 0 0 0 0 -3.2458 8.0977 0.5009 N 0 0 0 0 0 0 -0.8504 7.8312 0.4781 C 0 0 0 0 0 0 -1.0030 6.4415 0.3023 C 0 0 0 0 0 0 0.1558 5.6720 0.2219 C 0 0 0 0 0 0 1.3723 6.2303 0.3080 N 0 0 0 0 0 0 1.4085 7.5372 0.4792 C 0 0 0 0 0 0 0.3842 8.3644 0.5664 N 0 0 0 0 0 0 3.0131 8.2964 0.6177 S 0 0 0 0 0 0 4.1079 6.8472 0.6897 C 0 0 0 0 0 0 0.0590 4.3055 0.0613 O 0 0 0 0 0 0 1.1969 3.5363 -0.0154 C 0 0 0 0 0 0 1.7256 3.2207 -1.2843 C 0 0 0 0 0 0 2.8915 2.4403 -1.3962 C 0 0 0 0 0 0 3.5343 1.9649 -0.2378 C 0 0 0 0 0 0 3.0097 2.2646 1.0360 C 0 0 0 0 0 0 1.8331 3.0493 1.1528 C 0 0 0 0 0 0 1.3165 3.3354 2.4365 C 0 0 0 0 0 0 1.9652 2.8523 3.5894 C 0 0 0 0 0 0 3.1340 2.0774 3.4686 C 0 0 0 0 0 0 3.6550 1.7831 2.1941 C 0 0 0 0 0 0 -1.0492 10.9038 0.8141 N 0 0 0 0 0 0 -4.1196 11.6130 0.8825 C 0 0 0 0 0 0 -4.6393 12.6415 0.9935 N 0 0 0 0 0 0 -6.0780 9.0824 1.4858 H 0 0 0 0 0 0 -6.0728 9.2728 -0.2651 H 0 0 0 0 0 0 -5.7630 7.6951 0.4501 H 0 0 0 0 0 0 -1.9762 5.9793 0.2319 H 0 0 0 0 0 0 5.1434 7.1621 0.8109 H 0 0 0 0 0 0 3.8386 6.2072 1.5306 H 0 0 0 0 0 0 4.0289 6.2621 -0.2270 H 0 0 0 0 0 0 1.2377 3.5878 -2.1751 H 0 0 0 0 0 0 3.2938 2.2077 -2.3713 H 0 0 0 0 0 0 4.4296 1.3675 -0.3323 H 0 0 0 0 0 0 0.4210 3.9282 2.5468 H 0 0 0 0 0 0 1.5647 3.0770 4.5674 H 0 0 0 0 0 0 3.6307 1.7070 4.3537 H 0 0 0 0 0 0 4.5513 1.1859 2.1107 H 0 0 0 0 0 0 -0.1184 10.4934 0.7798 H 0 0 0 0 0 0 -1.0704 11.9068 0.9273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 3 0 0 0 M END > ZINC00632538 > -73.5272 > 0.00010868 > 1 > ZINC00632538-74 $$$$ ZINC00632977 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3279 3.2683 1.4619 C 0 0 0 0 0 0 -2.1481 2.5567 1.9684 N 0 0 0 0 0 0 -2.1619 2.0651 3.2250 C 0 0 0 0 0 0 -1.1487 1.4000 3.8255 C 0 0 0 0 0 0 0.0914 1.1807 3.0341 C 0 0 0 0 0 0 1.0642 0.5946 3.5143 O 0 0 0 0 0 0 0.0457 1.6787 1.7554 N 0 0 0 0 0 0 -1.0298 2.3464 1.1988 C 0 0 0 0 0 0 -0.9938 2.7481 0.0338 O 0 0 0 0 0 0 1.2269 1.4957 0.8871 C 0 0 0 0 0 0 -1.5108 1.0514 5.1289 N 0 0 0 0 0 0 -4.0927 2.5809 4.0397 H 0 0 0 0 0 0 -2.7497 1.5290 5.2602 C 0 0 0 0 0 0 -3.1922 2.1316 4.1447 N 0 0 0 0 0 0 -3.7304 1.3776 6.7068 S 0 0 0 0 0 0 -3.8741 3.1489 7.1309 C 0 0 1 0 0 0 -2.8698 3.5676 7.0475 H 0 0 0 0 0 0 -4.7821 3.8248 6.1015 C 0 0 0 0 0 0 -6.0615 3.3016 5.8043 C 0 0 0 0 0 0 -6.8636 3.9033 4.8156 C 0 0 0 0 0 0 -6.3960 5.0347 4.1207 C 0 0 0 0 0 0 -5.1281 5.5683 4.4194 C 0 0 0 0 0 0 -4.3249 4.9663 5.4068 C 0 0 0 0 0 0 -4.3659 3.3644 8.5855 C 0 0 1 0 0 0 -5.3937 3.0081 8.6692 H 0 0 0 0 0 0 -3.5173 2.6288 9.6145 C 0 0 0 0 0 0 -2.2247 3.0971 9.9391 C 0 0 0 0 0 0 -1.4411 2.4187 10.8926 C 0 0 0 0 0 0 -1.9461 1.2690 11.5294 C 0 0 0 0 0 0 -3.2348 0.7985 11.2127 C 0 0 0 0 0 0 -4.0189 1.4771 10.2594 C 0 0 0 0 0 0 -4.3705 4.7494 8.8712 O 0 0 0 0 0 0 -3.7266 3.9547 2.2095 H 0 0 0 0 0 0 -3.1158 3.8682 0.5752 H 0 0 0 0 0 0 -4.1103 2.5562 1.1978 H 0 0 0 0 0 0 2.0648 0.9792 1.3573 H 0 0 0 0 0 0 1.6044 2.4629 0.5511 H 0 0 0 0 0 0 0.9590 0.9180 0.0010 H 0 0 0 0 0 0 -6.4298 2.4306 6.3282 H 0 0 0 0 0 0 -7.8408 3.4989 4.5925 H 0 0 0 0 0 0 -7.0142 5.5001 3.3661 H 0 0 0 0 0 0 -4.7731 6.4440 3.8946 H 0 0 0 0 0 0 -3.3545 5.3866 5.6315 H 0 0 0 0 0 0 -1.8316 3.9790 9.4534 H 0 0 0 0 0 0 -0.4512 2.7788 11.1331 H 0 0 0 0 0 0 -1.3432 0.7460 12.2577 H 0 0 0 0 0 0 -3.6197 -0.0869 11.6978 H 0 0 0 0 0 0 -5.0027 1.1013 10.0179 H 0 0 0 0 0 0 -4.6497 4.8532 9.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00632977 > 16_S_15_24_18_17 > 24_R_32_16_26_25 > 35.5889 > 6.90053e-05 > 1 > 16_S_15_24_18_17 > 24_R_32_16_26_25 > 16_S_15_24_18_17 > 24_R_32_16_26_25 > ZINC00632977-75 $$$$ ZINC00632977 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.0093 3.7906 1.4478 C 0 0 0 0 0 0 -2.0289 2.7807 1.8641 N 0 0 0 0 0 0 -2.0671 2.2449 3.1695 C 0 0 0 0 0 0 -1.1778 1.3177 3.5552 C 0 0 0 0 0 0 -0.1346 0.8329 2.6238 C 0 0 0 0 0 0 0.6534 -0.0211 3.0247 O 0 0 0 0 0 0 -0.1625 1.4060 1.3859 N 0 0 0 0 0 0 -1.0697 2.3618 0.9772 C 0 0 0 0 0 0 -1.0346 2.8399 -0.1541 O 0 0 0 0 0 0 0.8481 0.9815 0.3989 C 0 0 0 0 0 0 -1.4361 0.9646 4.8454 N 0 0 0 0 0 0 -0.9210 0.2743 5.3832 H 0 0 0 0 0 0 -2.4891 1.6932 5.2575 C 0 0 0 0 0 0 -3.2310 1.5779 6.8514 S 0 0 0 0 0 0 -3.8130 3.2470 7.3282 C 0 0 1 0 0 0 -2.9150 3.8599 7.4226 H 0 0 0 0 0 0 -4.6618 3.8048 6.1872 C 0 0 0 0 0 0 -5.7668 3.0802 5.6836 C 0 0 0 0 0 0 -6.4917 3.5686 4.5799 C 0 0 0 0 0 0 -6.1252 4.7875 3.9791 C 0 0 0 0 0 0 -5.0389 5.5239 4.4878 C 0 0 0 0 0 0 -4.3104 5.0354 5.5890 C 0 0 0 0 0 0 -4.5447 3.2651 8.6959 C 0 0 1 0 0 0 -5.4987 2.7423 8.6095 H 0 0 0 0 0 0 -3.7285 2.6089 9.8010 C 0 0 0 0 0 0 -2.6081 3.2709 10.3517 C 0 0 0 0 0 0 -1.8534 2.6614 11.3726 C 0 0 0 0 0 0 -2.2149 1.3876 11.8507 C 0 0 0 0 0 0 -3.3332 0.7248 11.3102 C 0 0 0 0 0 0 -4.0892 1.3340 10.2898 C 0 0 0 0 0 0 -4.8151 4.6114 9.0216 O 0 0 0 0 0 0 -2.5088 4.7286 1.1988 H 0 0 0 0 0 0 -3.5468 3.4602 0.5563 H 0 0 0 0 0 0 -3.7542 4.0076 2.2121 H 0 0 0 0 0 0 1.5447 0.2224 0.7589 H 0 0 0 0 0 0 1.4500 1.8338 0.0782 H 0 0 0 0 0 0 0.3650 0.5686 -0.4887 H 0 0 0 0 0 0 -6.0676 2.1473 6.1419 H 0 0 0 0 0 0 -7.3458 3.0197 4.2057 H 0 0 0 0 0 0 -6.6993 5.1744 3.1475 H 0 0 0 0 0 0 -4.7819 6.4784 4.0476 H 0 0 0 0 0 0 -3.4922 5.6232 5.9843 H 0 0 0 0 0 0 -2.3299 4.2543 9.9995 H 0 0 0 0 0 0 -1.0014 3.1739 11.7969 H 0 0 0 0 0 0 -1.6395 0.9227 12.6390 H 0 0 0 0 0 0 -3.6136 -0.2496 11.6850 H 0 0 0 0 0 0 -4.9469 0.8142 9.8872 H 0 0 0 0 0 0 -5.2528 4.6280 9.8616 H 0 0 0 0 0 0 -2.8931 2.4778 4.2355 N 0 3 0 0 0 0 -3.6840 3.1191 4.2805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00632977 > 15_S_14_23_17_16 > 23_R_31_15_25_24 > 4.97795 > 0.00015914 > 1 > 15_S_14_23_17_16 > 23_R_31_15_25_24 > 15_S_14_23_17_16 > 23_R_31_15_25_24 > ZINC00632977-76 $$$$ ZINC00632984 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.2596 -1.0944 -2.6915 C 0 0 0 0 0 0 -5.1053 -0.9270 -1.2415 N 0 0 0 0 0 0 -3.8900 -0.6247 -0.7374 C 0 0 0 0 0 0 -3.6038 -0.4391 0.5716 C 0 0 0 0 0 0 -4.7192 -0.5712 1.5452 C 0 0 0 0 0 0 -4.5352 -0.4112 2.7541 O 0 0 0 0 0 0 -5.9346 -0.8680 0.9811 N 0 0 0 0 0 0 -6.1637 -1.0376 -0.3720 C 0 0 0 0 0 0 -7.2948 -1.2804 -0.7979 O 0 0 0 0 0 0 -7.1056 -1.0107 1.8705 C 0 0 0 0 0 0 -2.2510 -0.1325 0.7280 N 0 0 0 0 0 0 -2.5680 -0.4641 -2.4328 H 0 0 0 0 0 0 -1.7758 -0.1271 -0.5201 C 0 0 0 0 0 0 -2.7107 -0.4268 -1.4348 N 0 0 0 0 0 0 -0.1224 0.2336 -0.9761 S 0 0 0 0 0 0 0.1064 1.7328 0.0449 C 0 0 2 0 0 0 -0.1789 1.4843 1.0685 H 0 0 0 0 0 0 -0.8558 2.8204 -0.4359 C 0 0 0 0 0 0 -0.7354 3.3899 -1.7240 C 0 0 0 0 0 0 -1.6460 4.3728 -2.1574 C 0 0 0 0 0 0 -2.6886 4.7913 -1.3094 C 0 0 0 0 0 0 -2.8202 4.2253 -0.0275 C 0 0 0 0 0 0 -1.9081 3.2444 0.4066 C 0 0 0 0 0 0 1.5879 2.1883 0.0853 C 0 0 1 0 0 0 1.6338 3.2251 0.4236 H 0 0 0 0 0 0 2.3978 1.3625 1.0806 C 0 0 0 0 0 0 3.1055 0.2063 0.6776 C 0 0 0 0 0 0 3.8340 -0.5469 1.6188 C 0 0 0 0 0 0 3.8616 -0.1515 2.9695 C 0 0 0 0 0 0 3.1607 0.9986 3.3786 C 0 0 0 0 0 0 2.4324 1.7520 2.4376 C 0 0 0 0 0 0 2.1430 2.1373 -1.2172 O 0 0 0 0 0 0 -4.4625 -1.7147 -3.1018 H 0 0 0 0 0 0 -6.1989 -1.5755 -2.9702 H 0 0 0 0 0 0 -5.2307 -0.1229 -3.1861 H 0 0 0 0 0 0 -7.5730 -1.9871 1.7318 H 0 0 0 0 0 0 -6.8846 -0.9210 2.9350 H 0 0 0 0 0 0 -7.8515 -0.2496 1.6364 H 0 0 0 0 0 0 0.0576 3.0775 -2.3881 H 0 0 0 0 0 0 -1.5424 4.8071 -3.1414 H 0 0 0 0 0 0 -3.3864 5.5464 -1.6419 H 0 0 0 0 0 0 -3.6214 4.5434 0.6241 H 0 0 0 0 0 0 -2.0285 2.8100 1.3896 H 0 0 0 0 0 0 3.0949 -0.1122 -0.3540 H 0 0 0 0 0 0 4.3726 -1.4288 1.3036 H 0 0 0 0 0 0 4.4206 -0.7296 3.6910 H 0 0 0 0 0 0 3.1818 1.3029 4.4151 H 0 0 0 0 0 0 1.8977 2.6325 2.7640 H 0 0 0 0 0 0 1.9044 1.2929 -1.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00632984 > 16_R_15_24_18_17 > 24_R_32_16_26_25 > 32.3424 > 8.83608e-05 > 1 > 16_R_15_24_18_17 > 24_R_32_16_26_25 > 16_R_15_24_18_17 > 24_R_32_16_26_25 > ZINC00632984-77 $$$$ ZINC00632984 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.6121 1.3816 -1.3395 C 0 0 0 0 0 0 -5.3718 0.1534 -0.5731 N 0 0 0 0 0 0 -4.0559 -0.2277 -0.2317 C 0 0 0 0 0 0 -3.8282 -1.3537 0.4603 C 0 0 0 0 0 0 -4.9474 -2.2247 0.8836 C 0 0 0 0 0 0 -4.6835 -3.2491 1.5097 O 0 0 0 0 0 0 -6.1861 -1.7781 0.5262 N 0 0 0 0 0 0 -6.4352 -0.6191 -0.1798 C 0 0 0 0 0 0 -7.5797 -0.2693 -0.4579 O 0 0 0 0 0 0 -7.3573 -2.5836 0.9197 C 0 0 0 0 0 0 -2.4870 -1.4929 0.6522 N 0 0 0 0 0 0 -2.0388 -2.2657 1.1347 H 0 0 0 0 0 0 -1.8864 -0.4317 0.0833 C 0 0 0 0 0 0 -0.1412 -0.1764 0.0351 S 0 0 0 0 0 0 0.2238 1.6174 0.1689 C 0 0 2 0 0 0 0.0299 1.9001 1.2052 H 0 0 0 0 0 0 -0.7560 2.4132 -0.6907 C 0 0 0 0 0 0 -0.8119 2.2263 -2.0910 C 0 0 0 0 0 0 -1.7621 2.9195 -2.8643 C 0 0 0 0 0 0 -2.6606 3.8085 -2.2459 C 0 0 0 0 0 0 -2.6067 4.0070 -0.8537 C 0 0 0 0 0 0 -1.6571 3.3142 -0.0785 C 0 0 0 0 0 0 1.7105 1.9470 -0.1294 C 0 0 1 0 0 0 1.8019 3.0214 -0.3020 H 0 0 0 0 0 0 2.6096 1.6049 1.0526 C 0 0 0 0 0 0 3.1448 0.3061 1.2208 C 0 0 0 0 0 0 3.9617 0.0115 2.3297 C 0 0 0 0 0 0 4.2507 1.0103 3.2781 C 0 0 0 0 0 0 3.7241 2.3054 3.1167 C 0 0 0 0 0 0 2.9072 2.6012 2.0084 C 0 0 0 0 0 0 2.1284 1.2989 -1.3156 O 0 0 0 0 0 0 -6.2416 1.1798 -2.2092 H 0 0 0 0 0 0 -6.1306 2.1193 -0.7241 H 0 0 0 0 0 0 -4.6965 1.8401 -1.7092 H 0 0 0 0 0 0 -7.9284 -2.8833 0.0390 H 0 0 0 0 0 0 -7.1177 -3.4987 1.4642 H 0 0 0 0 0 0 -8.0229 -2.0014 1.5597 H 0 0 0 0 0 0 -0.1157 1.5596 -2.5840 H 0 0 0 0 0 0 -1.7841 2.7898 -3.9385 H 0 0 0 0 0 0 -3.3727 4.3609 -2.8449 H 0 0 0 0 0 0 -3.2803 4.7124 -0.3849 H 0 0 0 0 0 0 -1.6223 3.4931 0.9882 H 0 0 0 0 0 0 2.9403 -0.4768 0.5064 H 0 0 0 0 0 0 4.3754 -0.9797 2.4517 H 0 0 0 0 0 0 4.8840 0.7859 4.1251 H 0 0 0 0 0 0 3.9555 3.0741 3.8408 H 0 0 0 0 0 0 2.5192 3.6036 1.8950 H 0 0 0 0 0 0 2.2671 0.3862 -1.1174 H 0 0 0 0 0 0 -2.8379 0.3490 -0.4726 N 0 3 0 0 0 0 -2.6498 1.2166 -0.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00632984 > 15_R_14_23_17_16 > 23_R_31_15_25_24 > 5.299 > 9.9436e-05 > 1 > 15_R_14_23_17_16 > 23_R_31_15_25_24 > 15_R_14_23_17_16 > 23_R_31_15_25_24 > ZINC00632984-78 $$$$ ZINC00632991 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.1003 1.6729 0.7370 C 0 0 0 0 0 0 -2.8555 1.8865 1.4848 N 0 0 0 0 0 0 -2.8797 1.8421 2.8338 C 0 0 0 0 0 0 -1.8144 2.0234 3.6475 C 0 0 0 0 0 0 -0.5011 2.3024 3.0097 C 0 0 0 0 0 0 0.5134 2.4832 3.6872 O 0 0 0 0 0 0 -0.5328 2.3479 1.6384 N 0 0 0 0 0 0 -1.6618 2.1615 0.8620 C 0 0 0 0 0 0 -1.6065 2.2426 -0.3668 O 0 0 0 0 0 0 0.7249 2.6278 0.9157 C 0 0 0 0 0 0 -2.2072 1.9172 4.9828 N 0 0 0 0 0 0 -4.9335 1.4774 3.3784 H 0 0 0 0 0 0 -3.5217 1.6919 4.9147 C 0 0 0 0 0 0 -3.9742 1.6255 3.6533 N 0 0 0 0 0 0 -4.5928 1.5038 6.2892 S 0 0 0 0 0 0 -4.0079 2.9312 7.2703 C 0 0 1 0 0 0 -2.9229 2.8524 7.3570 H 0 0 0 0 0 0 -4.3027 4.2223 6.5048 C 0 0 0 0 0 0 -5.6294 4.6377 6.2493 C 0 0 0 0 0 0 -5.8802 5.8170 5.5217 C 0 0 0 0 0 0 -4.8071 6.5888 5.0377 C 0 0 0 0 0 0 -3.4827 6.1798 5.2817 C 0 0 0 0 0 0 -3.2322 5.0020 6.0116 C 0 0 0 0 0 0 -4.5797 2.9198 8.7115 C 0 0 2 0 0 0 -4.4725 3.9153 9.1462 H 0 0 0 0 0 0 -3.8061 1.9595 9.6102 C 0 0 0 0 0 0 -4.2190 0.6184 9.7865 C 0 0 0 0 0 0 -3.4791 -0.2522 10.6103 C 0 0 0 0 0 0 -2.3214 0.2096 11.2645 C 0 0 0 0 0 0 -1.9042 1.5432 11.0951 C 0 0 0 0 0 0 -2.6440 2.4139 10.2716 C 0 0 0 0 0 0 -5.9624 2.6129 8.6784 O 0 0 0 0 0 0 -4.7391 2.5534 0.8135 H 0 0 0 0 0 0 -3.9352 1.4797 -0.3244 H 0 0 0 0 0 0 -4.6482 0.8138 1.1247 H 0 0 0 0 0 0 1.6065 2.7205 1.5516 H 0 0 0 0 0 0 0.6384 3.5603 0.3560 H 0 0 0 0 0 0 0.9398 1.8310 0.2017 H 0 0 0 0 0 0 -6.4641 4.0550 6.6113 H 0 0 0 0 0 0 -6.8977 6.1300 5.3366 H 0 0 0 0 0 0 -5.0000 7.4943 4.4805 H 0 0 0 0 0 0 -2.6575 6.7695 4.9089 H 0 0 0 0 0 0 -2.2096 4.6938 6.1812 H 0 0 0 0 0 0 -5.1039 0.2469 9.2919 H 0 0 0 0 0 0 -3.8008 -1.2753 10.7406 H 0 0 0 0 0 0 -1.7543 -0.4586 11.8964 H 0 0 0 0 0 0 -1.0159 1.8984 11.5973 H 0 0 0 0 0 0 -2.3131 3.4352 10.1488 H 0 0 0 0 0 0 -6.0511 1.8574 8.1151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00632991 > 16_S_15_24_18_17 > 24_S_32_16_26_25 > 32.3424 > 7.90267e-05 > 1 > 16_S_15_24_18_17 > 24_S_32_16_26_25 > 16_S_15_24_18_17 > 24_S_32_16_26_25 > ZINC00632991-79 $$$$ ZINC00632991 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1389 4.2582 1.5887 C 0 0 0 0 0 0 -2.2985 3.0728 1.7944 N 0 0 0 0 0 0 -2.3980 2.3272 2.9891 C 0 0 0 0 0 0 -1.6398 1.2375 3.1799 C 0 0 0 0 0 0 -0.6809 0.7887 2.1457 C 0 0 0 0 0 0 -0.0152 -0.2205 2.3677 O 0 0 0 0 0 0 -0.6366 1.5714 1.0291 N 0 0 0 0 0 0 -1.4057 2.6979 0.8224 C 0 0 0 0 0 0 -1.3056 3.3652 -0.2044 O 0 0 0 0 0 0 0.3020 1.1986 -0.0459 C 0 0 0 0 0 0 -1.9303 0.7028 4.3985 N 0 0 0 0 0 0 -1.5099 -0.1351 4.7885 H 0 0 0 0 0 0 -2.8675 1.4826 4.9675 C 0 0 0 0 0 0 -3.5986 1.1798 6.5445 S 0 0 0 0 0 0 -3.9465 2.7766 7.3802 C 0 0 1 0 0 0 -2.9840 3.1774 7.7030 H 0 0 0 0 0 0 -4.5200 3.7747 6.3768 C 0 0 0 0 0 0 -5.7408 3.5166 5.7119 C 0 0 0 0 0 0 -6.2273 4.4145 4.7431 C 0 0 0 0 0 0 -5.5011 5.5795 4.4342 C 0 0 0 0 0 0 -4.2892 5.8487 5.0972 C 0 0 0 0 0 0 -3.8007 4.9515 6.0663 C 0 0 0 0 0 0 -4.8248 2.6067 8.6481 C 0 0 2 0 0 0 -5.2169 3.5848 8.9346 H 0 0 0 0 0 0 -4.0128 2.0863 9.8281 C 0 0 0 0 0 0 -3.8124 0.7006 10.0319 C 0 0 0 0 0 0 -3.0459 0.2457 11.1224 C 0 0 0 0 0 0 -2.4743 1.1694 12.0172 C 0 0 0 0 0 0 -2.6710 2.5493 11.8228 C 0 0 0 0 0 0 -3.4373 3.0055 10.7328 C 0 0 0 0 0 0 -5.9376 1.7794 8.3670 O 0 0 0 0 0 0 -2.5261 5.1615 1.5725 H 0 0 0 0 0 0 -3.6635 4.2010 0.6322 H 0 0 0 0 0 0 -3.8968 4.3832 2.3602 H 0 0 0 0 0 0 0.8818 0.2948 0.1497 H 0 0 0 0 0 0 1.0201 2.0019 -0.2207 H 0 0 0 0 0 0 -0.2355 1.0299 -0.9810 H 0 0 0 0 0 0 -6.3203 2.6340 5.9513 H 0 0 0 0 0 0 -7.1740 4.2230 4.2549 H 0 0 0 0 0 0 -5.8897 6.2822 3.7087 H 0 0 0 0 0 0 -3.7473 6.7593 4.8777 H 0 0 0 0 0 0 -2.8748 5.1851 6.5754 H 0 0 0 0 0 0 -4.2420 -0.0282 9.3616 H 0 0 0 0 0 0 -2.9007 -0.8138 11.2800 H 0 0 0 0 0 0 -1.8924 0.8196 12.8585 H 0 0 0 0 0 0 -2.2398 3.2570 12.5170 H 0 0 0 0 0 0 -3.5861 4.0683 10.6042 H 0 0 0 0 0 0 -5.6368 0.8850 8.3343 H 0 0 0 0 0 0 -3.1718 2.4791 4.1082 N 0 3 0 0 0 0 -3.8598 3.2081 4.2932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00632991 > 15_S_14_23_17_16 > 23_S_31_15_25_24 > 5.299 > 9.79763e-05 > 1 > 15_S_14_23_17_16 > 23_S_31_15_25_24 > 15_S_14_23_17_16 > 23_S_31_15_25_24 > ZINC00632991-80 $$$$ ZINC00632998 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2364 2.9944 2.9532 C 0 0 0 0 0 0 -1.1203 1.8736 2.6107 N 0 0 0 0 0 0 -1.9881 1.4103 3.5345 C 0 0 0 0 0 0 -2.8651 0.3959 3.3574 C 0 0 0 0 0 0 -2.8745 -0.2786 2.0318 C 0 0 0 0 0 0 -3.6532 -1.2030 1.7874 O 0 0 0 0 0 0 -1.9577 0.2140 1.1365 N 0 0 0 0 0 0 -1.0814 1.2544 1.3851 C 0 0 0 0 0 0 -0.2765 1.6252 0.5280 O 0 0 0 0 0 0 -1.8822 -0.4032 -0.2038 C 0 0 0 0 0 0 -3.6112 0.1992 4.5220 N 0 0 0 0 0 0 -1.6852 2.6264 5.2915 H 0 0 0 0 0 0 -3.1425 1.1196 5.3669 C 0 0 0 0 0 0 -2.1597 1.8608 4.8303 N 0 0 0 0 0 0 -3.7059 1.3433 7.0130 S 0 0 0 0 0 0 -4.3983 3.0255 6.8427 C 0 0 2 0 0 0 -4.9949 3.0215 5.9288 H 0 0 0 0 0 0 -3.2424 4.0144 6.6780 C 0 0 0 0 0 0 -2.1650 4.0340 7.5932 C 0 0 0 0 0 0 -1.0821 4.9127 7.3980 C 0 0 0 0 0 0 -1.0702 5.7817 6.2906 C 0 0 0 0 0 0 -2.1449 5.7762 5.3815 C 0 0 0 0 0 0 -3.2273 4.8967 5.5753 C 0 0 0 0 0 0 -5.3309 3.3971 8.0244 C 0 0 2 0 0 0 -4.7368 3.4677 8.9368 H 0 0 0 0 0 0 -6.4386 2.3764 8.2504 C 0 0 0 0 0 0 -7.5316 2.3008 7.3587 C 0 0 0 0 0 0 -8.5573 1.3590 7.5691 C 0 0 0 0 0 0 -8.4979 0.4884 8.6740 C 0 0 0 0 0 0 -7.4128 0.5604 9.5683 C 0 0 0 0 0 0 -6.3869 1.5026 9.3584 C 0 0 0 0 0 0 -5.8958 4.6710 7.7841 O 0 0 0 0 0 0 0.5843 2.6462 3.5809 H 0 0 0 0 0 0 0.2009 3.4756 2.0766 H 0 0 0 0 0 0 -0.7761 3.7724 3.4940 H 0 0 0 0 0 0 -2.5948 -1.2109 -0.3763 H 0 0 0 0 0 0 -0.8880 -0.8199 -0.3727 H 0 0 0 0 0 0 -2.0642 0.3450 -0.9769 H 0 0 0 0 0 0 -2.1607 3.3684 8.4451 H 0 0 0 0 0 0 -0.2611 4.9232 8.1010 H 0 0 0 0 0 0 -0.2419 6.4604 6.1442 H 0 0 0 0 0 0 -2.1422 6.4513 4.5375 H 0 0 0 0 0 0 -4.0497 4.9035 4.8735 H 0 0 0 0 0 0 -7.5826 2.9663 6.5085 H 0 0 0 0 0 0 -9.3883 1.3025 6.8809 H 0 0 0 0 0 0 -9.2827 -0.2370 8.8330 H 0 0 0 0 0 0 -7.3651 -0.1115 10.4131 H 0 0 0 0 0 0 -5.5547 1.5421 10.0462 H 0 0 0 0 0 0 -6.4771 4.8640 8.5040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00632998 > 16_R_15_24_18_17 > 24_S_32_16_26_25 > 35.5889 > 4.79464e-05 > 1 > 16_R_15_24_18_17 > 24_S_32_16_26_25 > 16_R_15_24_18_17 > 24_S_32_16_26_25 > ZINC00632998-81 $$$$ ZINC00632998 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.5093 3.3530 2.5791 C 0 0 0 0 0 0 -1.1342 2.0353 2.4132 N 0 0 0 0 0 0 -2.0245 1.5399 3.3902 C 0 0 0 0 0 0 -2.5951 0.3342 3.2479 C 0 0 0 0 0 0 -2.3069 -0.5069 2.0647 C 0 0 0 0 0 0 -2.8518 -1.6058 1.9840 O 0 0 0 0 0 0 -1.4432 0.0478 1.1657 N 0 0 0 0 0 0 -0.8514 1.2871 1.2987 C 0 0 0 0 0 0 -0.0842 1.7282 0.4463 O 0 0 0 0 0 0 -1.1074 -0.7243 -0.0453 C 0 0 0 0 0 0 -3.3968 0.0931 4.3227 N 0 0 0 0 0 0 -3.9408 -0.7504 4.4762 H 0 0 0 0 0 0 -3.3245 1.1693 5.1266 C 0 0 0 0 0 0 -4.1607 1.3317 6.6688 S 0 0 0 0 0 0 -4.6292 3.0893 6.8776 C 0 0 2 0 0 0 -5.3485 3.3020 6.0850 H 0 0 0 0 0 0 -3.3875 3.9488 6.6478 C 0 0 0 0 0 0 -2.2003 3.7192 7.3810 C 0 0 0 0 0 0 -1.0396 4.4661 7.1032 C 0 0 0 0 0 0 -1.0595 5.4532 6.1001 C 0 0 0 0 0 0 -2.2433 5.7009 5.3803 C 0 0 0 0 0 0 -3.4040 4.9526 5.6539 C 0 0 0 0 0 0 -5.3231 3.3735 8.2355 C 0 0 2 0 0 0 -4.6014 3.2655 9.0470 H 0 0 0 0 0 0 -6.4941 2.4364 8.4978 C 0 0 0 0 0 0 -7.7120 2.6015 7.8007 C 0 0 0 0 0 0 -8.7934 1.7325 8.0434 C 0 0 0 0 0 0 -8.6647 0.6946 8.9858 C 0 0 0 0 0 0 -7.4558 0.5278 9.6878 C 0 0 0 0 0 0 -6.3741 1.3970 9.4464 C 0 0 0 0 0 0 -5.7636 4.7142 8.2215 O 0 0 0 0 0 0 0.5791 3.2701 2.5404 H 0 0 0 0 0 0 -0.8148 4.0245 1.7741 H 0 0 0 0 0 0 -0.7631 3.8336 3.5229 H 0 0 0 0 0 0 -1.5931 -1.6994 -0.1123 H 0 0 0 0 0 0 -0.0321 -0.9049 -0.0970 H 0 0 0 0 0 0 -1.3904 -0.1700 -0.9422 H 0 0 0 0 0 0 -2.1727 2.9717 8.1627 H 0 0 0 0 0 0 -0.1367 4.2988 7.6757 H 0 0 0 0 0 0 -0.1742 6.0443 5.9058 H 0 0 0 0 0 0 -2.2665 6.4852 4.6352 H 0 0 0 0 0 0 -4.3135 5.1695 5.1088 H 0 0 0 0 0 0 -7.8243 3.4029 7.0839 H 0 0 0 0 0 0 -9.7262 1.8663 7.5138 H 0 0 0 0 0 0 -9.4970 0.0317 9.1770 H 0 0 0 0 0 0 -7.3626 -0.2647 10.4171 H 0 0 0 0 0 0 -5.4538 1.2585 9.9955 H 0 0 0 0 0 0 -6.1975 4.8892 9.0453 H 0 0 0 0 0 0 -2.4781 2.0626 4.5709 N 0 3 0 0 0 0 -2.2356 2.9610 4.9868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00632998 > 15_R_14_23_17_16 > 23_S_31_15_25_24 > 4.97795 > 9.77188e-05 > 1 > 15_R_14_23_17_16 > 23_S_31_15_25_24 > 15_R_14_23_17_16 > 23_S_31_15_25_24 > ZINC00632998-82 $$$$ ZINC00633987 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1166 3.8708 3.7877 C 0 0 0 0 0 0 -0.6380 2.5598 3.2009 C 0 0 0 0 0 0 -0.8977 2.4557 1.8060 C 0 0 0 0 0 0 -1.3306 1.2202 1.2645 C 0 0 0 0 0 0 -1.5392 0.1161 2.1060 C 0 0 0 0 0 0 -1.3194 0.2247 3.4879 C 0 0 0 0 0 0 -0.8588 1.4388 4.0462 C 0 0 0 0 0 0 -0.6633 1.5889 5.4467 N 0 0 0 0 0 0 -0.3640 0.6662 6.3773 C 0 0 0 0 0 0 -0.2160 -0.5312 6.1470 O 0 0 0 0 0 0 -0.2003 1.1756 7.8087 C 0 0 0 0 0 0 0.1424 2.9662 7.9423 S 0 0 0 0 0 0 0.2893 3.0784 9.6898 C 0 0 0 0 0 0 0.7131 4.1994 10.2776 N 0 0 0 0 0 0 0.9821 5.0582 9.8331 H 0 0 0 0 0 0 0.6891 3.9142 11.5896 C 0 0 0 0 0 0 0.2630 2.6631 11.8068 N 0 0 0 0 0 0 0.0019 2.1171 10.5648 N 0 0 0 0 0 0 1.0743 4.8470 12.6518 C 0 0 0 0 0 0 1.6502 6.1006 12.3440 C 0 0 0 0 0 0 2.0140 6.9953 13.3705 C 0 0 0 0 0 0 1.8068 6.6521 14.7291 C 0 0 0 0 0 0 1.2324 5.4027 15.0315 C 0 0 0 0 0 0 0.8692 4.5078 14.0068 C 0 0 0 0 0 0 2.1310 7.4633 15.7938 O 0 0 0 0 0 0 2.7210 8.7258 15.5216 C 0 0 0 0 0 0 -1.6421 0.9948 -0.6032 Br 0 0 0 0 0 0 -0.7095 3.6580 0.8869 C 0 0 0 0 0 0 -0.9484 4.5335 4.0275 H 0 0 0 0 0 0 0.4752 3.7199 4.6898 H 0 0 0 0 0 0 0.5444 4.3852 3.0908 H 0 0 0 0 0 0 -1.8780 -0.8200 1.6878 H 0 0 0 0 0 0 -1.5156 -0.6399 4.1042 H 0 0 0 0 0 0 -0.6615 2.5348 5.7968 H 0 0 0 0 0 0 -1.1109 0.9375 8.3594 H 0 0 0 0 0 0 0.6115 0.6212 8.2816 H 0 0 0 0 0 0 1.8252 6.3904 11.3199 H 0 0 0 0 0 0 2.4523 7.9407 13.0901 H 0 0 0 0 0 0 1.0691 5.1279 16.0636 H 0 0 0 0 0 0 0.4298 3.5551 14.2678 H 0 0 0 0 0 0 2.0546 9.3590 14.9344 H 0 0 0 0 0 0 2.9194 9.2400 16.4620 H 0 0 0 0 0 0 3.6721 8.6171 14.9987 H 0 0 0 0 0 0 0.3309 3.7290 0.5694 H 0 0 0 0 0 0 -0.9889 4.5881 1.3802 H 0 0 0 0 0 0 -1.3316 3.5985 -0.0047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00633987 > -21.5488 > 0.000121184 > 1 > ZINC00633987-83 $$$$ ZINC00633991 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.2332 0.0245 -2.7604 C 0 0 0 0 0 0 -5.4600 -0.3680 -1.3776 N 0 0 0 0 0 0 -4.6938 -1.1107 -0.5493 C 0 0 0 0 0 0 -5.2219 -1.2793 0.6650 N 0 0 0 0 0 0 -6.4139 -0.5949 0.6427 N 0 0 0 0 0 0 -6.5054 -0.0690 -0.5814 C 0 0 0 0 0 0 -7.8607 0.9094 -1.1479 S 0 0 0 0 0 0 -8.8655 0.9276 0.3787 C 0 0 0 0 0 0 -10.1555 1.7423 0.2829 C 0 0 0 0 0 0 -11.0239 1.5837 1.1371 O 0 0 0 0 0 0 -10.2491 2.5920 -0.7551 N 0 0 0 0 0 0 -11.2963 3.4794 -1.1241 C 0 0 0 0 0 0 -11.2472 4.0255 -2.4250 C 0 0 0 0 0 0 -12.2393 4.9239 -2.8634 C 0 0 0 0 0 0 -13.2890 5.2904 -2.0008 C 0 0 0 0 0 0 -13.3421 4.7593 -0.6986 C 0 0 0 0 0 0 -12.3507 3.8606 -0.2586 C 0 0 0 0 0 0 -3.3730 -1.7194 -0.9340 C 0 0 0 0 0 0 -2.2537 -0.9945 -0.3315 N 0 0 0 0 0 0 -2.0736 0.3333 -0.3073 C 0 0 0 0 0 0 -2.7266 1.1042 -1.0062 O 0 0 0 0 0 0 -0.9834 0.8502 0.5479 C 0 0 0 0 0 0 -0.3630 2.0729 0.5368 C 0 0 0 0 0 0 0.6400 2.2056 1.5434 C 0 0 0 0 0 0 0.7667 1.0826 2.3194 C 0 0 0 0 0 0 -0.3528 -0.1622 1.8314 S 0 0 0 0 0 0 -5.7096 -0.6926 -3.4285 H 0 0 0 0 0 0 -5.6503 1.0148 -2.9427 H 0 0 0 0 0 0 -4.1676 0.0734 -2.9803 H 0 0 0 0 0 0 -9.1244 -0.0969 0.6487 H 0 0 0 0 0 0 -8.2709 1.3332 1.1980 H 0 0 0 0 0 0 -9.4634 2.5394 -1.3868 H 0 0 0 0 0 0 -10.4494 3.7564 -3.1019 H 0 0 0 0 0 0 -12.1947 5.3323 -3.8625 H 0 0 0 0 0 0 -14.0511 5.9795 -2.3355 H 0 0 0 0 0 0 -14.1435 5.0414 -0.0313 H 0 0 0 0 0 0 -12.4192 3.4832 0.7505 H 0 0 0 0 0 0 -3.2588 -1.7481 -2.0167 H 0 0 0 0 0 0 -3.3535 -2.7528 -0.5878 H 0 0 0 0 0 0 -1.6519 -1.5285 0.2744 H 0 0 0 0 0 0 -0.6026 2.8653 -0.1579 H 0 0 0 0 0 0 1.2194 3.1104 1.6621 H 0 0 0 0 0 0 1.4374 0.9128 3.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC00633991 > -28.3169 > 7.31974e-05 > 1 > ZINC00633991-84 $$$$ ZINC00634517 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.5354 2.9876 0.8654 C 0 0 0 0 0 0 1.5211 1.9457 0.5741 N 0 0 0 0 0 0 1.0855 0.6111 0.3555 C 0 0 0 0 0 0 2.0100 -0.3432 0.0867 C 0 0 0 0 0 0 3.4392 -0.0391 0.0128 C 0 0 0 0 0 0 3.7279 1.2557 0.2386 N 0 0 0 0 0 0 2.8527 2.2576 0.5132 C 0 0 0 0 0 0 3.2763 3.3972 0.6956 O 0 0 0 0 0 0 4.2977 -0.8815 -0.2362 O 0 0 0 0 0 0 1.3313 -1.5512 -0.0814 N 0 0 0 0 0 0 0.0302 -1.2124 0.0944 C 0 0 0 0 0 0 -0.1936 0.0716 0.3681 N 0 0 0 0 0 0 -0.9795 -2.1523 -0.0110 N 0 0 0 0 0 0 -2.4170 -2.0135 0.1368 C 0 0 0 0 0 0 -3.1644 -3.2901 -0.2702 C 0 0 0 0 0 0 -4.6651 -3.1407 -0.1167 C 0 0 0 0 0 0 -5.2971 -3.5228 1.0855 C 0 0 0 0 0 0 -6.6911 -3.3801 1.2278 C 0 0 0 0 0 0 -7.4578 -2.8545 0.1698 C 0 0 0 0 0 0 -6.8296 -2.4705 -1.0307 C 0 0 0 0 0 0 -5.4357 -2.6129 -1.1740 C 0 0 0 0 0 0 1.8814 -2.8732 -0.3730 C 0 0 0 0 0 0 1.7434 -3.2299 -1.8494 C 0 0 0 0 0 0 2.5566 -2.5613 -2.7912 C 0 0 0 0 0 0 2.4576 -2.8575 -4.1638 C 0 0 0 0 0 0 1.5445 -3.8308 -4.6082 C 0 0 0 0 0 0 0.7354 -4.5083 -3.6770 C 0 0 0 0 0 0 0.8312 -4.2161 -2.3023 C 0 0 0 0 0 0 -0.1849 -5.0857 -1.2074 Cl 0 0 0 0 0 0 0.7341 3.4384 1.8385 H 0 0 0 0 0 0 0.5792 3.7748 0.1118 H 0 0 0 0 0 0 -0.4847 2.6033 0.8820 H 0 0 0 0 0 0 4.6984 1.5163 0.1999 H 0 0 0 0 0 0 -0.6819 -3.0808 -0.2772 H 0 0 0 0 0 0 -2.6397 -1.7585 1.1737 H 0 0 0 0 0 0 -2.7512 -1.1710 -0.4706 H 0 0 0 0 0 0 -2.9412 -3.5438 -1.3075 H 0 0 0 0 0 0 -2.8292 -4.1347 0.3334 H 0 0 0 0 0 0 -4.7162 -3.9241 1.9034 H 0 0 0 0 0 0 -7.1724 -3.6728 2.1497 H 0 0 0 0 0 0 -8.5269 -2.7442 0.2797 H 0 0 0 0 0 0 -7.4169 -2.0650 -1.8418 H 0 0 0 0 0 0 -4.9608 -2.3127 -2.0971 H 0 0 0 0 0 0 2.9314 -2.9160 -0.0907 H 0 0 0 0 0 0 1.3936 -3.5998 0.2746 H 0 0 0 0 0 0 3.2661 -1.8156 -2.4640 H 0 0 0 0 0 0 3.0843 -2.3382 -4.8753 H 0 0 0 0 0 0 1.4666 -4.0602 -5.6612 H 0 0 0 0 0 0 0.0373 -5.2587 -4.0183 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC00634517 > -39.6025 > 7.1136e-05 > 1 > ZINC00634517-85 $$$$ ZINC00634517 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3699 -1.5516 0.1553 C 0 0 0 0 0 0 1.3821 -0.4899 0.1690 N 0 0 0 0 0 0 1.0066 0.8770 0.0832 C 0 0 0 0 0 0 1.9328 1.8595 0.0959 C 0 0 0 0 0 0 3.3794 1.5033 0.2026 C 0 0 0 0 0 0 4.2665 2.3478 0.2221 O 0 0 0 0 0 0 3.6143 0.1810 0.2772 N 0 0 0 0 0 0 4.5806 -0.0988 0.3498 H 0 0 0 0 0 0 2.7051 -0.8233 0.2667 C 0 0 0 0 0 0 3.0783 -1.9861 0.3435 O 0 0 0 0 0 0 1.2872 3.0689 0.0012 N 0 0 0 0 0 0 -0.0354 2.8028 -0.0662 C 0 0 0 0 0 0 -1.0118 3.7034 -0.1612 N 0 0 0 0 0 0 -2.4396 3.4221 -0.2086 C 0 0 0 0 0 0 -3.2794 4.7056 -0.2402 C 0 0 0 0 0 0 -4.7593 4.3863 -0.2850 C 0 0 0 0 0 0 -5.4113 4.2203 -1.5254 C 0 0 0 0 0 0 -6.7853 3.9135 -1.5659 C 0 0 0 0 0 0 -7.5117 3.7715 -0.3681 C 0 0 0 0 0 0 -6.8644 3.9382 0.8712 C 0 0 0 0 0 0 -5.4905 4.2451 0.9136 C 0 0 0 0 0 0 1.8617 4.4311 -0.0228 C 0 0 0 0 0 0 1.7928 5.0946 1.3476 C 0 0 0 0 0 0 2.6812 4.6653 2.3587 C 0 0 0 0 0 0 2.6493 5.2521 3.6379 C 0 0 0 0 0 0 1.7299 6.2793 3.9172 C 0 0 0 0 0 0 0.8488 6.7227 2.9137 C 0 0 0 0 0 0 0.8774 6.1407 1.6315 C 0 0 0 0 0 0 -0.2248 6.7303 0.4380 Cl 0 0 0 0 0 0 0.5368 -2.2290 -0.6849 H 0 0 0 0 0 0 0.4261 -2.1457 1.0700 H 0 0 0 0 0 0 -0.6485 -1.1739 0.0732 H 0 0 0 0 0 0 -0.7881 4.6965 -0.1386 H 0 0 0 0 0 0 -2.6635 2.8236 -1.0934 H 0 0 0 0 0 0 -2.7241 2.8302 0.6631 H 0 0 0 0 0 0 -3.0774 5.3207 0.6385 H 0 0 0 0 0 0 -3.0220 5.3148 -1.1083 H 0 0 0 0 0 0 -4.8664 4.3329 -2.4517 H 0 0 0 0 0 0 -7.2858 3.7927 -2.5163 H 0 0 0 0 0 0 -8.5675 3.5418 -0.4001 H 0 0 0 0 0 0 -7.4257 3.8365 1.7892 H 0 0 0 0 0 0 -5.0068 4.3769 1.8709 H 0 0 0 0 0 0 2.9007 4.3817 -0.3475 H 0 0 0 0 0 0 1.3515 5.0101 -0.7924 H 0 0 0 0 0 0 3.4088 3.8938 2.1577 H 0 0 0 0 0 0 3.3380 4.9240 4.4045 H 0 0 0 0 0 0 1.7079 6.7364 4.8967 H 0 0 0 0 0 0 0.1512 7.5202 3.1272 H 0 0 0 0 0 0 -0.2213 1.4713 -0.0206 N 0 3 0 0 0 0 -1.1238 1.0165 -0.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00634517 > -16.1561 > 8.30952e-05 > 1 > ZINC00634517-86 $$$$ ZINC00636326 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5292 -4.6627 1.1908 C 0 0 0 0 0 0 3.5486 -3.1923 0.7560 C 0 0 0 0 0 0 2.6151 -2.9696 -0.3583 N 0 0 0 0 0 0 3.1134 -3.2096 -1.7244 C 0 0 0 0 0 0 3.7641 -1.9589 -2.3294 C 0 0 0 0 0 0 1.0093 -2.3606 -0.0672 S 0 0 0 0 0 0 0.6262 -2.8159 1.2773 O 0 0 0 0 0 0 0.2047 -2.7260 -1.2422 O 0 0 0 0 0 0 1.1694 -0.5617 -0.0150 C 0 0 0 0 0 0 2.4483 0.0307 0.0651 C 0 0 0 0 0 0 2.5996 1.4332 0.0917 C 0 0 0 0 0 0 1.4473 2.2500 0.0290 C 0 0 0 0 0 0 0.1677 1.6643 -0.0329 C 0 0 0 0 0 0 0.0185 0.2626 -0.0513 C 0 0 0 0 0 0 -1.5842 -0.3823 -0.1065 Cl 0 0 0 0 0 0 3.9783 2.0248 0.1371 C 0 0 0 0 0 0 4.9448 1.4164 -0.3176 O 0 0 0 0 0 0 4.0824 3.2059 0.7443 N 0 0 0 0 0 0 5.2798 4.0157 0.8451 C 0 0 2 0 0 0 5.9249 3.8428 -0.0191 H 0 0 0 0 0 0 6.0397 3.7130 2.1430 C 0 0 0 0 0 0 4.7797 5.4270 0.8073 C 0 0 0 0 0 0 5.5223 6.4180 0.2884 N 0 0 0 0 0 0 6.4378 6.3015 -0.1141 H 0 0 0 0 0 0 4.7910 7.5846 0.4219 C 0 0 0 0 0 0 5.0190 8.9278 0.0769 C 0 0 0 0 0 0 4.0258 9.8839 0.3709 C 0 0 0 0 0 0 2.8260 9.4903 1.0016 C 0 0 0 0 0 0 2.6081 8.1378 1.3434 C 0 0 0 0 0 0 3.5863 7.1638 1.0591 C 0 0 0 0 0 0 3.5923 5.7992 1.2963 N 0 0 0 0 0 0 2.5287 -4.9626 1.5056 H 0 0 0 0 0 0 3.8369 -5.3253 0.3821 H 0 0 0 0 0 0 4.2030 -4.8285 2.0314 H 0 0 0 0 0 0 4.5559 -2.8926 0.4647 H 0 0 0 0 0 0 3.2639 -2.5598 1.5983 H 0 0 0 0 0 0 3.8310 -4.0304 -1.7102 H 0 0 0 0 0 0 2.2912 -3.5456 -2.3578 H 0 0 0 0 0 0 3.0414 -1.1513 -2.4445 H 0 0 0 0 0 0 4.5892 -1.5947 -1.7168 H 0 0 0 0 0 0 4.1634 -2.1771 -3.3200 H 0 0 0 0 0 0 3.3304 -0.5873 0.1019 H 0 0 0 0 0 0 1.5303 3.3283 0.0234 H 0 0 0 0 0 0 -0.7106 2.2927 -0.0699 H 0 0 0 0 0 0 3.2532 3.6802 1.0795 H 0 0 0 0 0 0 6.3847 2.6790 2.1643 H 0 0 0 0 0 0 6.9135 4.3570 2.2418 H 0 0 0 0 0 0 5.4087 3.8765 3.0175 H 0 0 0 0 0 0 5.9367 9.2283 -0.4050 H 0 0 0 0 0 0 4.1816 10.9235 0.1137 H 0 0 0 0 0 0 2.0687 10.2295 1.2249 H 0 0 0 0 0 0 1.6929 7.8347 1.8268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC00636326 > 19_R_18_22_21_20 > -44.2396 > 6.27645e-05 > 1 > 19_R_18_22_21_20 > 19_R_18_22_21_20 > ZINC00636326-87 $$$$ ZINC00636996 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.7541 -3.7448 1.8357 C 0 0 0 0 0 0 -4.8499 -2.9380 0.5257 C 0 0 0 0 0 0 -6.0508 -1.9758 0.6546 C 0 0 0 0 0 0 -5.1408 -3.8966 -0.6457 C 0 0 0 0 0 0 -3.5188 -2.2067 0.2730 C 0 0 0 0 0 0 -2.3276 -2.9575 0.1385 C 0 0 0 0 0 0 -1.0919 -2.3243 -0.0951 C 0 0 0 0 0 0 -1.0140 -0.9201 -0.1886 C 0 0 0 0 0 0 -2.2009 -0.1617 -0.0743 C 0 0 0 0 0 0 -3.4366 -0.7972 0.1583 C 0 0 0 0 0 0 0.3103 -0.2606 -0.4468 C 0 0 0 0 0 0 1.1676 -0.8242 -1.1241 O 0 0 0 0 0 0 0.4772 0.9108 0.1903 N 0 0 0 0 0 0 1.5758 1.8121 0.1633 C 0 0 0 0 0 0 1.6078 2.8164 1.1569 C 0 0 0 0 0 0 2.6542 3.7593 1.1874 C 0 0 0 0 0 0 3.6706 3.7043 0.2157 C 0 0 0 0 0 0 3.6501 2.7143 -0.7831 C 0 0 0 0 0 0 2.6030 1.7717 -0.8137 C 0 0 0 0 0 0 5.0022 4.9042 0.2370 S 0 0 0 0 0 0 4.8871 5.7717 1.4188 O 0 0 0 0 0 0 6.2659 4.2255 -0.0841 O 0 0 0 0 0 0 4.7058 5.9170 -1.1198 N 0 0 0 0 0 0 3.5323 6.6200 -1.3271 C 0 0 0 0 0 0 2.3325 6.3320 -0.8172 N 0 0 0 0 0 0 1.3450 7.2278 -1.2325 C 0 0 0 0 0 0 1.8129 8.1954 -2.0846 C 0 0 0 0 0 0 3.5188 8.0181 -2.3928 S 0 0 0 0 0 0 -4.5281 -3.0944 2.6815 H 0 0 0 0 0 0 -5.6903 -4.2581 2.0577 H 0 0 0 0 0 0 -3.9756 -4.5064 1.7943 H 0 0 0 0 0 0 -6.2007 -1.3939 -0.2556 H 0 0 0 0 0 0 -6.9772 -2.5217 0.8368 H 0 0 0 0 0 0 -5.9234 -1.2812 1.4857 H 0 0 0 0 0 0 -4.3715 -4.6612 -0.7526 H 0 0 0 0 0 0 -6.0902 -4.4158 -0.5108 H 0 0 0 0 0 0 -5.1943 -3.3555 -1.5912 H 0 0 0 0 0 0 -2.3506 -4.0347 0.2092 H 0 0 0 0 0 0 -0.1960 -2.9206 -0.2018 H 0 0 0 0 0 0 -2.1803 0.9133 -0.1792 H 0 0 0 0 0 0 -4.3137 -0.1741 0.2374 H 0 0 0 0 0 0 -0.2850 1.1531 0.8014 H 0 0 0 0 0 0 0.8334 2.8742 1.9078 H 0 0 0 0 0 0 2.6809 4.5317 1.9424 H 0 0 0 0 0 0 4.4382 2.6874 -1.5213 H 0 0 0 0 0 0 2.6095 1.0325 -1.6008 H 0 0 0 0 0 0 5.5367 6.2933 -1.5413 H 0 0 0 0 0 0 0.3336 7.0992 -0.8737 H 0 0 0 0 0 0 1.2600 8.9989 -2.5472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC00636996 > -27.3696 > 7.85057e-05 > 1 > ZINC00636996-88 $$$$ ZINC00637627 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.3161 -0.3497 0.1139 C 0 0 0 0 0 0 7.0902 0.5349 0.0193 C 0 0 0 0 0 0 6.7166 1.0968 -1.2189 C 0 0 0 0 0 0 5.5792 1.9230 -1.3064 C 0 0 0 0 0 0 4.8133 2.1949 -0.1549 C 0 0 0 0 0 0 5.1856 1.6321 1.0829 C 0 0 0 0 0 0 6.3225 0.8058 1.1706 C 0 0 0 0 0 0 3.5749 3.0580 -0.2471 C 0 0 0 0 0 0 2.3753 2.2526 -0.1994 N 0 0 0 0 0 0 1.0393 2.5985 -0.1147 C 0 0 0 0 0 0 0.6079 3.8586 -0.0820 N 0 0 0 0 0 0 -0.7695 3.7023 0.0175 C 0 0 0 0 0 0 -1.1066 2.3900 0.0307 C 0 0 0 0 0 0 0.0721 1.6513 -0.0464 N 0 0 0 0 0 0 0.2235 0.1998 -0.0365 C 0 0 0 0 0 0 0.2362 -0.3502 1.3821 C 0 0 0 0 0 0 1.3222 -0.0828 2.2453 C 0 0 0 0 0 0 1.3277 -0.5950 3.5577 C 0 0 0 0 0 0 0.2513 -1.3775 4.0147 C 0 0 0 0 0 0 -0.8320 -1.6486 3.1587 C 0 0 0 0 0 0 -0.8396 -1.1379 1.8458 C 0 0 0 0 0 0 0.2584 -1.8685 5.2757 F 0 0 0 0 0 0 -2.4953 1.9414 0.1179 C 0 0 0 0 0 0 -2.8259 0.7583 0.0974 O 0 0 0 0 0 0 -3.3809 2.9512 0.2062 N 0 0 0 0 0 0 -4.3511 2.6962 0.2753 H 0 0 0 0 0 0 -3.1121 4.2831 0.2061 C 0 0 0 0 0 0 -4.0381 5.0872 0.2933 O 0 0 0 0 0 0 -1.8032 4.6732 0.1033 N 0 0 0 0 0 0 -1.4589 6.0956 0.0926 C 0 0 0 0 0 0 9.1975 0.2526 0.3353 H 0 0 0 0 0 0 8.2006 -1.0931 0.9032 H 0 0 0 0 0 0 8.4882 -0.8793 -0.8235 H 0 0 0 0 0 0 7.3004 0.8974 -2.1062 H 0 0 0 0 0 0 5.2968 2.3456 -2.2600 H 0 0 0 0 0 0 4.6000 1.8363 1.9679 H 0 0 0 0 0 0 6.6033 0.3834 2.1249 H 0 0 0 0 0 0 3.5834 3.6396 -1.1699 H 0 0 0 0 0 0 3.5629 3.7733 0.5768 H 0 0 0 0 0 0 2.5816 1.2666 -0.2241 H 0 0 0 0 0 0 -0.5788 -0.2507 -0.6210 H 0 0 0 0 0 0 1.1479 -0.0780 -0.5425 H 0 0 0 0 0 0 2.1549 0.5195 1.9146 H 0 0 0 0 0 0 2.1558 -0.3887 4.2195 H 0 0 0 0 0 0 -1.6571 -2.2481 3.5137 H 0 0 0 0 0 0 -1.6804 -1.3502 1.2004 H 0 0 0 0 0 0 -1.9709 6.6068 -0.7235 H 0 0 0 0 0 0 -1.7607 6.5656 1.0293 H 0 0 0 0 0 0 -0.3892 6.2642 -0.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00637627 > -47.7466 > 5.44296e-05 > 1 > ZINC00637627-89 $$$$ ZINC00637627 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.4077 -0.2069 0.0954 C 0 0 0 0 0 0 7.1411 0.6203 0.0110 C 0 0 0 0 0 0 6.7550 1.1995 -1.2149 C 0 0 0 0 0 0 5.5808 1.9728 -1.2936 C 0 0 0 0 0 0 4.7901 2.1748 -0.1440 C 0 0 0 0 0 0 5.1746 1.5935 1.0820 C 0 0 0 0 0 0 6.3487 0.8202 1.1597 C 0 0 0 0 0 0 3.5161 2.9796 -0.2269 C 0 0 0 0 0 0 2.3606 2.1017 -0.2292 N 0 0 0 0 0 0 1.0753 2.4415 -0.1415 C 0 0 0 0 0 0 -0.7612 3.6374 0.0066 C 0 0 0 0 0 0 -1.1062 2.3327 0.0085 C 0 0 0 0 0 0 0.0381 1.5795 -0.0734 N 0 0 0 0 0 0 0.1689 0.1098 -0.0477 C 0 0 0 0 0 0 0.1854 -0.3984 1.3837 C 0 0 0 0 0 0 1.3321 -0.2254 2.1905 C 0 0 0 0 0 0 1.3382 -0.6869 3.5216 C 0 0 0 0 0 0 0.2028 -1.3259 4.0526 C 0 0 0 0 0 0 -0.9382 -1.5094 3.2504 C 0 0 0 0 0 0 -0.9471 -1.0497 1.9188 C 0 0 0 0 0 0 0.2085 -1.7609 5.3330 F 0 0 0 0 0 0 -2.5469 1.9509 0.1015 C 0 0 0 0 0 0 -2.9244 0.7859 0.0708 O 0 0 0 0 0 0 -3.3840 2.9987 0.2047 N 0 0 0 0 0 0 -4.3661 2.7808 0.2783 H 0 0 0 0 0 0 -3.0652 4.3155 0.2137 C 0 0 0 0 0 0 -3.9473 5.1575 0.3144 O 0 0 0 0 0 0 -1.7447 4.6572 0.1043 N 0 0 0 0 0 0 -1.3644 6.0739 0.1048 C 0 0 0 0 0 0 9.2583 0.4302 0.3392 H 0 0 0 0 0 0 8.3232 -0.9749 0.8650 H 0 0 0 0 0 0 8.6135 -0.7049 -0.8527 H 0 0 0 0 0 0 7.3599 1.0524 -2.0989 H 0 0 0 0 0 0 5.2959 2.4059 -2.2416 H 0 0 0 0 0 0 4.5756 1.7384 1.9692 H 0 0 0 0 0 0 6.6418 0.3823 2.1037 H 0 0 0 0 0 0 3.5271 3.5894 -1.1320 H 0 0 0 0 0 0 3.4764 3.6598 0.6257 H 0 0 0 0 0 0 2.6329 1.1256 -0.2775 H 0 0 0 0 0 0 -0.6567 -0.3306 -0.6087 H 0 0 0 0 0 0 1.0817 -0.1905 -0.5642 H 0 0 0 0 0 0 2.2181 0.2529 1.8014 H 0 0 0 0 0 0 2.2137 -0.5596 4.1417 H 0 0 0 0 0 0 -1.8033 -2.0097 3.6612 H 0 0 0 0 0 0 -1.8292 -1.2094 1.3149 H 0 0 0 0 0 0 -1.8737 6.6085 -0.7000 H 0 0 0 0 0 0 -1.6548 6.5466 1.0455 H 0 0 0 0 0 0 -0.2947 6.2319 -0.0263 H 0 0 0 0 0 0 0.6032 3.7017 -0.0907 N 0 3 0 0 0 0 1.1734 4.5361 -0.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 13 1 0 0 0 10 49 2 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00637627 > -27.2838 > 7.09456e-05 > 1 > ZINC00637627-90 $$$$ ZINC00637802 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.7275 3.5104 -1.4534 C 0 0 0 0 0 0 4.3936 3.0295 -1.8153 N 0 0 0 0 0 0 3.4520 2.7418 -0.7911 C 0 0 0 0 0 0 2.2227 2.2959 -1.1447 C 0 0 0 0 0 0 1.8288 2.1134 -2.5406 C 0 0 0 0 0 0 0.7079 1.7447 -2.8832 O 0 0 0 0 0 0 2.8082 2.4056 -3.4165 N 0 0 0 0 0 0 2.5915 2.2898 -4.3916 H 0 0 0 0 0 0 4.0611 2.8482 -3.1317 C 0 0 0 0 0 0 4.8465 3.0731 -4.0505 O 0 0 0 0 0 0 1.5026 2.0718 0.0262 N 0 0 0 0 0 0 2.3691 2.4226 1.0080 C 0 0 0 0 0 0 3.5644 2.8367 0.5908 N 0 0 0 0 0 0 2.0165 2.3390 2.3446 N 0 0 0 0 0 0 2.7816 2.6445 3.5402 C 0 0 0 0 0 0 2.0232 2.2731 4.8212 C 0 0 0 0 0 0 2.8276 2.5902 6.0662 C 0 0 0 0 0 0 3.7108 1.6295 6.6028 C 0 0 0 0 0 0 4.4608 1.9254 7.7576 C 0 0 0 0 0 0 4.3314 3.1822 8.3796 C 0 0 0 0 0 0 3.4523 4.1440 7.8455 C 0 0 0 0 0 0 2.7018 3.8492 6.6906 C 0 0 0 0 0 0 0.1424 1.5609 0.1526 C 0 0 0 0 0 0 0.1037 0.0440 0.0405 C 0 0 0 0 0 0 -0.6053 -0.5685 -1.0154 C 0 0 0 0 0 0 -0.6441 -1.9725 -1.1244 C 0 0 0 0 0 0 0.0239 -2.7720 -0.1789 C 0 0 0 0 0 0 0.7327 -2.1674 0.8756 C 0 0 0 0 0 0 0.7732 -0.7636 0.9868 C 0 0 0 0 0 0 -0.0138 -4.1207 -0.2839 F 0 0 0 0 0 0 6.4880 2.8000 -1.7795 H 0 0 0 0 0 0 5.9315 4.4690 -1.9321 H 0 0 0 0 0 0 5.8425 3.6486 -0.3781 H 0 0 0 0 0 0 1.0806 2.0139 2.5246 H 0 0 0 0 0 0 3.7309 2.1084 3.4946 H 0 0 0 0 0 0 3.0249 3.7080 3.5387 H 0 0 0 0 0 0 1.0744 2.8091 4.8696 H 0 0 0 0 0 0 1.7799 1.2096 4.8222 H 0 0 0 0 0 0 3.8196 0.6638 6.1303 H 0 0 0 0 0 0 5.1373 1.1883 8.1657 H 0 0 0 0 0 0 4.9079 3.4091 9.2647 H 0 0 0 0 0 0 3.3549 5.1091 8.3211 H 0 0 0 0 0 0 2.0326 4.5950 6.2862 H 0 0 0 0 0 0 -0.4850 2.0239 -0.6094 H 0 0 0 0 0 0 -0.2809 1.8648 1.1095 H 0 0 0 0 0 0 -1.1144 0.0345 -1.7544 H 0 0 0 0 0 0 -1.1831 -2.4402 -1.9350 H 0 0 0 0 0 0 1.2476 -2.7863 1.5955 H 0 0 0 0 0 0 1.3305 -0.3169 1.7969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00637802 > -37.694 > 8.96904e-05 > 1 > ZINC00637802-91 $$$$ ZINC00637802 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.6979 3.4994 -1.2325 C 0 0 0 0 0 0 4.3739 3.0283 -1.6524 N 0 0 0 0 0 0 3.3707 2.7229 -0.6947 C 0 0 0 0 0 0 2.1520 2.2864 -1.0758 C 0 0 0 0 0 0 1.8433 2.1356 -2.5289 C 0 0 0 0 0 0 0.7423 1.7851 -2.9365 O 0 0 0 0 0 0 2.8734 2.4366 -3.3399 N 0 0 0 0 0 0 2.7070 2.3375 -4.3297 H 0 0 0 0 0 0 4.1084 2.8668 -2.9850 C 0 0 0 0 0 0 4.9448 3.1016 -3.8467 O 0 0 0 0 0 0 1.4027 2.0484 0.0492 N 0 0 0 0 0 0 2.1736 2.3637 1.1118 C 0 0 0 0 0 0 1.8150 2.2753 2.3937 N 0 0 0 0 0 0 2.6625 2.5828 3.5379 C 0 0 0 0 0 0 1.9496 2.3307 4.8728 C 0 0 0 0 0 0 2.8567 2.6530 6.0420 C 0 0 0 0 0 0 3.6896 1.6539 6.5896 C 0 0 0 0 0 0 4.5402 1.9572 7.6703 C 0 0 0 0 0 0 4.5616 3.2586 8.2072 C 0 0 0 0 0 0 3.7308 4.2574 7.6642 C 0 0 0 0 0 0 2.8795 3.9560 6.5835 C 0 0 0 0 0 0 0.0325 1.5095 0.1315 C 0 0 0 0 0 0 0.0455 -0.0024 -0.0130 C 0 0 0 0 0 0 -0.5048 -0.6094 -1.1625 C 0 0 0 0 0 0 -0.4823 -2.0108 -1.3047 C 0 0 0 0 0 0 0.0859 -2.8130 -0.2983 C 0 0 0 0 0 0 0.6288 -2.2140 0.8533 C 0 0 0 0 0 0 0.6085 -0.8126 0.9980 C 0 0 0 0 0 0 0.1137 -4.1577 -0.4379 F 0 0 0 0 0 0 6.4704 2.7921 -1.5417 H 0 0 0 0 0 0 5.9294 4.4599 -1.6981 H 0 0 0 0 0 0 5.7851 3.6317 -0.1548 H 0 0 0 0 0 0 0.8821 1.9634 2.6393 H 0 0 0 0 0 0 3.5673 1.9738 3.4951 H 0 0 0 0 0 0 2.9748 3.6277 3.4895 H 0 0 0 0 0 0 1.0463 2.9382 4.9500 H 0 0 0 0 0 0 1.6312 1.2898 4.9509 H 0 0 0 0 0 0 3.6789 0.6494 6.1913 H 0 0 0 0 0 0 5.1734 1.1903 8.0937 H 0 0 0 0 0 0 5.2106 3.4892 9.0404 H 0 0 0 0 0 0 3.7436 5.2538 8.0829 H 0 0 0 0 0 0 2.2427 4.7305 6.1803 H 0 0 0 0 0 0 -0.5745 1.9721 -0.6485 H 0 0 0 0 0 0 -0.4234 1.7909 1.0815 H 0 0 0 0 0 0 -0.9492 -0.0093 -1.9444 H 0 0 0 0 0 0 -0.9034 -2.4772 -2.1838 H 0 0 0 0 0 0 1.0561 -2.8390 1.6240 H 0 0 0 0 0 0 1.0254 -0.3741 1.8919 H 0 0 0 0 0 0 3.3786 2.7739 0.6734 N 0 3 0 0 0 0 4.1432 3.0581 1.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00637802 > -16.9784 > 6.26431e-05 > 1 > ZINC00637802-92 $$$$ ZINC00639449 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3281 3.7112 -4.6822 C 0 0 0 0 0 0 -4.4026 4.2633 -3.3148 N 0 0 0 0 0 0 -3.2669 4.2792 -2.5591 C 0 0 0 0 0 0 -2.1637 3.8728 -2.9313 O 0 0 0 0 0 0 -3.4358 4.8434 -1.2234 C 0 0 0 0 0 0 -4.6192 5.3016 -0.7624 C 0 0 0 0 0 0 -4.4804 5.7822 0.5369 N 0 0 0 0 0 0 -3.1951 5.5591 0.8149 C 0 0 0 0 0 0 -2.4991 5.0064 -0.2034 N 0 0 0 0 0 0 -1.0882 4.6407 -0.1945 C 0 0 0 0 0 0 -0.7596 3.2458 0.3478 C 0 0 0 0 0 0 -1.6752 2.5221 0.7425 O 0 0 0 0 0 0 0.6749 2.8360 0.3815 C 0 0 0 0 0 0 1.7108 3.6676 -0.1073 C 0 0 0 0 0 0 3.0544 3.2446 -0.0590 C 0 0 0 0 0 0 3.3919 1.9789 0.4794 C 0 0 0 0 0 0 2.3595 1.1536 0.9635 C 0 0 0 0 0 0 1.0164 1.5737 0.9158 C 0 0 0 0 0 0 4.6759 1.4877 0.5655 O 0 0 0 0 0 0 5.7368 2.2932 0.0738 C 0 0 0 0 0 0 -2.4470 5.9735 2.4091 S 0 0 0 0 0 0 -5.7448 5.2494 -1.6289 N 0 0 0 0 0 0 -5.6343 4.7228 -2.8938 C 0 0 0 0 0 0 -6.6131 4.6591 -3.6438 O 0 0 0 0 0 0 -6.9874 5.7038 -1.0838 C 0 0 0 0 0 0 -7.7552 6.6820 -1.7600 C 0 0 0 0 0 0 -8.9782 7.1286 -1.2232 C 0 0 0 0 0 0 -9.4472 6.6043 -0.0041 C 0 0 0 0 0 0 -8.6918 5.6318 0.6774 C 0 0 0 0 0 0 -7.4695 5.1833 0.1407 C 0 0 0 0 0 0 -5.0006 2.8575 -4.7814 H 0 0 0 0 0 0 -4.6358 4.4620 -5.4118 H 0 0 0 0 0 0 -3.3374 3.3679 -4.9831 H 0 0 0 0 0 0 -0.5513 5.3738 0.4067 H 0 0 0 0 0 0 -0.6940 4.7293 -1.2052 H 0 0 0 0 0 0 1.5015 4.6388 -0.5293 H 0 0 0 0 0 0 3.8107 3.9113 -0.4438 H 0 0 0 0 0 0 2.6028 0.1851 1.3758 H 0 0 0 0 0 0 0.2457 0.9160 1.2944 H 0 0 0 0 0 0 6.6809 1.7655 0.2087 H 0 0 0 0 0 0 5.6222 2.4963 -0.9918 H 0 0 0 0 0 0 5.8060 3.2364 0.6174 H 0 0 0 0 0 0 -3.5919 6.3704 2.9722 H 0 0 0 0 0 0 -7.4123 7.0932 -2.6984 H 0 0 0 0 0 0 -9.5573 7.8731 -1.7497 H 0 0 0 0 0 0 -10.3857 6.9472 0.4074 H 0 0 0 0 0 0 -9.0485 5.2283 1.6137 H 0 0 0 0 0 0 -6.9019 4.4371 0.6777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00639449 > 28.03 > 5.8486e-05 > 1 > ZINC00639449-93 $$$$ ZINC00640347 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2329 -2.9911 3.5429 C 0 0 0 0 0 0 2.7707 -2.7463 3.8756 C 0 0 0 0 0 0 2.3929 -2.5635 5.2231 C 0 0 0 0 0 0 1.0459 -2.3362 5.5611 C 0 0 0 0 0 0 0.0671 -2.2989 4.5519 C 0 0 0 0 0 0 0.4367 -2.4827 3.2069 C 0 0 0 0 0 0 1.7885 -2.6946 2.8560 C 0 0 0 0 0 0 2.1553 -2.8591 1.5718 N 0 0 0 0 0 0 1.4335 -2.2350 0.1360 S 0 0 0 0 0 0 0.1715 -2.9715 -0.0261 O 0 0 0 0 0 0 2.4931 -2.3217 -0.8793 O 0 0 0 0 0 0 1.0944 -0.5043 0.5347 C 0 0 0 0 0 0 -0.2487 -0.1422 0.7627 C 0 0 0 0 0 0 -0.5937 1.1834 1.0993 C 0 0 0 0 0 0 0.4302 2.1506 1.2193 C 0 0 0 0 0 0 1.7734 1.7966 0.9883 C 0 0 0 0 0 0 2.1206 0.4712 0.6469 C 0 0 0 0 0 0 3.5853 0.1390 0.4182 C 0 0 0 0 0 0 -2.0281 1.5282 1.3723 C 0 0 0 0 0 0 -2.7760 0.6995 1.8852 O 0 0 0 0 0 0 -2.3939 2.7496 0.9553 N 0 0 0 0 0 0 -3.6364 3.4311 1.0745 C 0 0 0 0 0 0 -4.8444 2.8162 1.4879 C 0 0 0 0 0 0 -6.0330 3.5677 1.5693 C 0 0 0 0 0 0 -6.0306 4.9351 1.2369 C 0 0 0 0 0 0 -4.8361 5.5513 0.8197 C 0 0 0 0 0 0 -3.6455 4.8041 0.7368 C 0 0 0 0 0 0 -2.1924 5.5880 0.2204 Cl 0 0 0 0 0 0 4.6108 -2.2095 2.8838 H 0 0 0 0 0 0 4.8500 -2.9972 4.4417 H 0 0 0 0 0 0 4.3543 -3.9555 3.0489 H 0 0 0 0 0 0 3.1345 -2.5974 6.0079 H 0 0 0 0 0 0 0.7619 -2.1976 6.5945 H 0 0 0 0 0 0 -0.9701 -2.1346 4.8059 H 0 0 0 0 0 0 -0.3365 -2.4702 2.4530 H 0 0 0 0 0 0 3.0849 -3.2076 1.4186 H 0 0 0 0 0 0 -1.0220 -0.8941 0.6850 H 0 0 0 0 0 0 0.2003 3.1674 1.5059 H 0 0 0 0 0 0 2.5410 2.5513 1.0861 H 0 0 0 0 0 0 3.7707 -0.0519 -0.6394 H 0 0 0 0 0 0 4.2332 0.9597 0.7266 H 0 0 0 0 0 0 3.8808 -0.7419 0.9863 H 0 0 0 0 0 0 -1.6569 3.2909 0.5303 H 0 0 0 0 0 0 -4.8922 1.7685 1.7431 H 0 0 0 0 0 0 -6.9491 3.0895 1.8862 H 0 0 0 0 0 0 -6.9438 5.5096 1.2995 H 0 0 0 0 0 0 -4.8311 6.6000 0.5614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC00640347 > -8.37757 > 8.42189e-05 > 1 > ZINC00640347-94 $$$$ ZINC00642121 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.5978 5.1616 2.8121 C 0 0 0 0 0 0 5.5815 6.0584 2.0644 C 0 0 0 0 0 0 6.3262 7.3351 1.6201 C 0 0 0 0 0 0 4.4581 6.4178 3.0608 C 0 0 0 0 0 0 5.0313 5.2836 0.8293 C 0 0 0 0 0 0 5.6195 4.2821 0.4133 O 0 0 0 0 0 0 3.7683 5.7480 0.0662 C 0 0 1 0 0 0 3.8191 5.3986 -0.9660 H 0 0 0 0 0 0 2.5323 5.0601 0.6780 C 0 0 0 0 0 0 1.6754 5.7300 1.2560 O 0 0 0 0 0 0 2.4434 3.7277 0.5018 N 0 0 0 0 0 0 1.4417 2.8081 0.9249 C 0 0 0 0 0 0 0.4472 3.1030 1.8915 C 0 0 0 0 0 0 -0.4997 2.1264 2.2627 C 0 0 0 0 0 0 -0.4581 0.8462 1.6798 C 0 0 0 0 0 0 0.5324 0.5427 0.7282 C 0 0 0 0 0 0 1.4785 1.5153 0.3544 C 0 0 0 0 0 0 2.6863 1.1077 -0.8141 Cl 0 0 0 0 0 0 -1.4381 2.4130 3.1743 N 0 0 0 0 0 0 3.5967 7.1667 0.1078 O 0 0 0 0 0 0 4.1186 7.9344 -0.9113 C 0 0 0 0 0 0 3.6079 9.2391 -1.0457 C 0 0 0 0 0 0 4.0888 10.1053 -2.0468 C 0 0 0 0 0 0 5.1046 9.6807 -2.9352 C 0 0 0 0 0 0 5.6256 8.3752 -2.7937 C 0 0 0 0 0 0 5.1429 7.5096 -1.7927 C 0 0 0 0 0 0 5.6403 10.5697 -4.0075 C 0 0 0 0 0 0 6.5251 10.2287 -4.7944 O 0 0 0 0 0 0 5.0581 11.7822 -4.0273 O 0 0 0 0 0 0 5.4686 12.7315 -4.9954 C 0 0 0 0 0 0 7.4588 4.9195 2.1867 H 0 0 0 0 0 0 6.9807 5.6486 3.7093 H 0 0 0 0 0 0 6.1467 4.2182 3.1239 H 0 0 0 0 0 0 5.6417 8.1285 1.3230 H 0 0 0 0 0 0 6.9332 7.7413 2.4296 H 0 0 0 0 0 0 6.9956 7.1412 0.7805 H 0 0 0 0 0 0 3.8935 5.5360 3.3674 H 0 0 0 0 0 0 4.8635 6.8713 3.9657 H 0 0 0 0 0 0 3.7485 7.1336 2.6446 H 0 0 0 0 0 0 3.1930 3.3081 -0.0336 H 0 0 0 0 0 0 0.4015 4.0711 2.3654 H 0 0 0 0 0 0 -1.1759 0.0884 1.9584 H 0 0 0 0 0 0 0.5688 -0.4406 0.2839 H 0 0 0 0 0 0 -1.5579 3.3580 3.5128 H 0 0 0 0 0 0 -2.1983 1.7766 3.3665 H 0 0 0 0 0 0 2.8333 9.5772 -0.3723 H 0 0 0 0 0 0 3.6673 11.0974 -2.1199 H 0 0 0 0 0 0 6.4085 8.0315 -3.4559 H 0 0 0 0 0 0 5.5897 6.5299 -1.7165 H 0 0 0 0 0 0 6.5286 12.9647 -4.8856 H 0 0 0 0 0 0 5.2979 12.3554 -6.0050 H 0 0 0 0 0 0 4.9020 13.6546 -4.8749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00642121 > 7_S_20_9_5_8 > 33.2581 > 0.000162961 > 1 > 7_S_20_9_5_8 > 7_S_20_9_5_8 > ZINC00642121-95 $$$$ ZINC00642394 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.5498 1.9168 -4.4329 C 0 0 0 0 0 0 7.4435 1.5147 -3.4804 C 0 0 0 0 0 0 6.3661 0.6914 -3.8970 C 0 0 0 0 0 0 5.3543 0.3147 -3.0447 C 0 0 0 0 0 0 5.3642 0.7311 -1.7428 N 0 0 0 0 0 0 6.4102 1.5536 -1.2600 C 0 0 0 0 0 0 7.4367 1.9264 -2.1639 C 0 0 0 0 0 0 6.2271 1.8454 0.0240 N 0 0 0 0 0 0 5.0607 1.2012 0.3972 C 0 0 0 0 0 0 4.4959 0.5346 -0.6633 C 0 0 0 0 0 0 3.2819 -0.2934 -0.7839 C 0 0 0 0 0 0 3.2019 -1.2293 -1.5761 O 0 0 0 0 0 0 2.2529 0.0691 -0.0150 N 0 0 0 0 0 0 1.0646 -0.6833 -0.0441 N 0 0 0 0 0 0 -0.1920 -0.2335 0.1604 C 0 0 0 0 0 0 -1.4798 -1.2750 0.2385 S 0 0 0 0 0 0 -0.2378 1.1157 0.2844 N 0 0 0 0 0 0 -1.4450 1.8866 0.5512 C 0 0 0 0 0 0 -1.1263 3.3660 0.6243 C 0 0 0 0 0 0 -1.3876 4.0905 1.8057 C 0 0 0 0 0 0 -1.0749 5.4622 1.8773 C 0 0 0 0 0 0 -0.5006 6.1134 0.7685 C 0 0 0 0 0 0 -0.2407 5.3935 -0.4136 C 0 0 0 0 0 0 -0.5529 4.0220 -0.4861 C 0 0 0 0 0 0 4.5917 1.2997 1.8178 C 0 0 0 0 0 0 9.3864 1.2219 -4.3542 H 0 0 0 0 0 0 8.1971 1.9129 -5.4647 H 0 0 0 0 0 0 8.9131 2.9197 -4.2064 H 0 0 0 0 0 0 6.3324 0.3383 -4.9246 H 0 0 0 0 0 0 4.5330 -0.3169 -3.3633 H 0 0 0 0 0 0 8.2296 2.5543 -1.7753 H 0 0 0 0 0 0 2.2612 0.7786 0.6998 H 0 0 0 0 0 0 1.2558 -1.6502 -0.2833 H 0 0 0 0 0 0 0.6015 1.6459 0.1216 H 0 0 0 0 0 0 -2.1764 1.7199 -0.2416 H 0 0 0 0 0 0 -1.8997 1.5526 1.4854 H 0 0 0 0 0 0 -1.8273 3.5987 2.6618 H 0 0 0 0 0 0 -1.2771 6.0156 2.7831 H 0 0 0 0 0 0 -0.2632 7.1662 0.8235 H 0 0 0 0 0 0 0.1946 5.8951 -1.2661 H 0 0 0 0 0 0 -0.3584 3.4773 -1.3992 H 0 0 0 0 0 0 4.2364 0.3385 2.1894 H 0 0 0 0 0 0 5.3982 1.6198 2.4789 H 0 0 0 0 0 0 3.7844 2.0246 1.9193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00642394 > -34.5816 > 0.000118026 > 1 > ZINC00642394-96 $$$$ ZINC00642394 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.8119 1.6075 -4.3451 C 0 0 0 0 0 0 7.6499 1.3185 -3.4153 C 0 0 0 0 0 0 6.5582 0.4970 -3.8201 C 0 0 0 0 0 0 5.4962 0.2237 -2.9821 C 0 0 0 0 0 0 5.5013 0.7623 -1.7088 N 0 0 0 0 0 0 6.5103 1.5241 -1.3330 C 0 0 0 0 0 0 7.5980 1.8337 -2.1314 C 0 0 0 0 0 0 5.0619 1.3551 0.3374 C 0 0 0 0 0 0 4.5358 0.6155 -0.7112 C 0 0 0 0 0 0 3.3157 -0.2229 -0.8542 C 0 0 0 0 0 0 3.3064 -1.2202 -1.5707 O 0 0 0 0 0 0 2.2217 0.1907 -0.2083 N 0 0 0 0 0 0 1.0519 -0.5922 -0.2595 N 0 0 0 0 0 0 -0.2057 -0.1973 0.0323 C 0 0 0 0 0 0 -1.4276 -1.2994 0.2104 S 0 0 0 0 0 0 -0.3066 1.1491 0.1532 N 0 0 0 0 0 0 -1.5156 1.8604 0.5451 C 0 0 0 0 0 0 -1.2094 3.3342 0.7027 C 0 0 0 0 0 0 -1.0595 3.8941 1.9882 C 0 0 0 0 0 0 -0.7520 5.2613 2.1309 C 0 0 0 0 0 0 -0.5905 6.0704 0.9894 C 0 0 0 0 0 0 -0.7368 5.5127 -0.2956 C 0 0 0 0 0 0 -1.0438 4.1455 -0.4393 C 0 0 0 0 0 0 4.4451 1.5140 1.6974 C 0 0 0 0 0 0 9.5955 0.8593 -4.2185 H 0 0 0 0 0 0 8.4923 1.5908 -5.3879 H 0 0 0 0 0 0 9.2420 2.5899 -4.1464 H 0 0 0 0 0 0 6.5557 0.0632 -4.8196 H 0 0 0 0 0 0 4.6597 -0.4047 -3.2792 H 0 0 0 0 0 0 8.3899 2.4661 -1.7424 H 0 0 0 0 0 0 2.1478 0.9546 0.4441 H 0 0 0 0 0 0 1.2663 -1.5619 -0.4711 H 0 0 0 0 0 0 0.4707 1.7265 -0.1139 H 0 0 0 0 0 0 -2.2913 1.7267 -0.2112 H 0 0 0 0 0 0 -1.9073 1.4591 1.4817 H 0 0 0 0 0 0 -1.1885 3.2810 2.8692 H 0 0 0 0 0 0 -0.6505 5.6927 3.1167 H 0 0 0 0 0 0 -0.3665 7.1220 1.1002 H 0 0 0 0 0 0 -0.6254 6.1377 -1.1703 H 0 0 0 0 0 0 -1.1658 3.7250 -1.4277 H 0 0 0 0 0 0 4.0872 0.5608 2.0898 H 0 0 0 0 0 0 5.1624 1.9039 2.4204 H 0 0 0 0 0 0 3.6013 2.2046 1.6758 H 0 0 0 0 0 0 6.2735 1.9126 -0.0830 N 0 3 0 0 0 0 6.8739 2.4971 0.4856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 44 2 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00642394 > 14.5961 > 6.81887e-05 > 1 > ZINC00642394-97 $$$$ ZINC00642500 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.3773 -7.4812 0.7866 C 0 0 0 0 0 0 -3.4840 -6.8656 -0.1093 C 0 0 0 0 0 0 -3.5513 -5.4752 -0.3258 C 0 0 0 0 0 0 -4.5100 -4.6800 0.3429 C 0 0 0 0 0 0 -5.3938 -5.3132 1.2468 C 0 0 0 0 0 0 -5.3325 -6.7033 1.4663 C 0 0 0 0 0 0 -4.5747 -3.2235 0.1024 C 0 0 0 0 0 0 -5.7613 -2.4992 -0.2021 C 0 0 0 0 0 0 -5.6981 -1.1517 -0.3582 N 0 0 0 0 0 0 -4.5209 -0.5225 -0.2360 N 0 0 0 0 0 0 -3.4387 -1.2629 0.0298 C 0 0 0 0 0 0 -3.3915 -2.5736 0.2113 N 0 0 0 0 0 0 -2.2376 -0.6222 0.1739 N 0 0 0 0 0 0 -2.2422 0.6984 0.6461 N 0 0 0 0 0 0 -1.1969 1.5463 0.7340 C 0 0 0 0 0 0 -1.3442 3.0137 1.4922 S 0 0 0 0 0 0 -0.0940 1.0283 0.1376 N 0 0 0 0 0 0 1.2217 1.6622 0.0625 C 0 0 0 0 0 0 1.3345 2.5214 -1.2132 C 0 0 0 0 0 0 2.7366 3.1350 -1.3533 C 0 0 0 0 0 0 3.8269 2.0523 -1.3223 C 0 0 0 0 0 0 3.7175 1.1953 -0.0513 C 0 0 0 0 0 0 2.3162 0.5787 0.0867 C 0 0 0 0 0 0 -7.1000 -3.0970 -0.3867 C 0 0 0 0 0 0 -7.2984 -4.1937 -1.2573 C 0 0 0 0 0 0 -8.5745 -4.7669 -1.4207 C 0 0 0 0 0 0 -9.6757 -4.2450 -0.7177 C 0 0 0 0 0 0 -9.4972 -3.1484 0.1454 C 0 0 0 0 0 0 -8.2187 -2.5800 0.3066 C 0 0 0 0 0 0 -4.3278 -8.5477 0.9549 H 0 0 0 0 0 0 -2.7457 -7.4589 -0.6295 H 0 0 0 0 0 0 -2.8596 -5.0096 -1.0132 H 0 0 0 0 0 0 -6.1317 -4.7284 1.7773 H 0 0 0 0 0 0 -6.0185 -7.1719 2.1574 H 0 0 0 0 0 0 -1.5455 -1.2340 0.5751 H 0 0 0 0 0 0 -3.1572 1.0175 0.9497 H 0 0 0 0 0 0 -0.2262 0.1619 -0.3588 H 0 0 0 0 0 0 1.3739 2.3029 0.9329 H 0 0 0 0 0 0 1.1134 1.9160 -2.0932 H 0 0 0 0 0 0 0.5900 3.3189 -1.1936 H 0 0 0 0 0 0 2.9032 3.8466 -0.5433 H 0 0 0 0 0 0 2.8018 3.7048 -2.2809 H 0 0 0 0 0 0 4.8128 2.5160 -1.3754 H 0 0 0 0 0 0 3.7380 1.4163 -2.2042 H 0 0 0 0 0 0 3.9325 1.8106 0.8237 H 0 0 0 0 0 0 4.4718 0.4079 -0.0667 H 0 0 0 0 0 0 2.2585 0.0115 1.0167 H 0 0 0 0 0 0 2.1567 -0.1338 -0.7238 H 0 0 0 0 0 0 -6.4646 -4.6051 -1.8079 H 0 0 0 0 0 0 -8.7083 -5.6061 -2.0881 H 0 0 0 0 0 0 -10.6563 -4.6815 -0.8440 H 0 0 0 0 0 0 -10.3412 -2.7398 0.6823 H 0 0 0 0 0 0 -8.0951 -1.7351 0.9696 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00642500 > -11.4184 > 9.17136e-05 > 1 > ZINC00642500-98 $$$$ ZINC00642501 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.7227 -1.9554 -0.7711 C 0 0 0 0 0 0 -4.7237 -2.8177 0.0072 C 0 0 0 0 0 0 -3.4191 -2.1665 0.0739 N 0 0 0 0 0 0 -2.3384 -2.6723 0.7165 C 0 0 0 0 0 0 -2.2467 -4.1118 1.5336 S 0 0 0 0 0 0 -1.2771 -1.8453 0.6231 N 0 0 0 0 0 0 -1.2487 -0.5433 0.1033 N 0 0 0 0 0 0 -0.0371 0.0849 -0.0030 C 0 0 0 0 0 0 -0.0832 1.4019 0.1269 N 0 0 0 0 0 0 1.1088 2.0404 0.0524 C 0 0 0 0 0 0 2.3034 1.2985 -0.1661 C 0 0 0 0 0 0 2.2377 -0.0536 -0.2754 N 0 0 0 0 0 0 1.0512 -0.6710 -0.1884 N 0 0 0 0 0 0 3.6540 1.8812 -0.3062 C 0 0 0 0 0 0 3.9033 2.9437 -1.2057 C 0 0 0 0 0 0 5.1902 3.5030 -1.3269 C 0 0 0 0 0 0 6.2515 3.0013 -0.5515 C 0 0 0 0 0 0 6.0225 1.9386 0.3415 C 0 0 0 0 0 0 4.7333 1.3840 0.4601 C 0 0 0 0 0 0 1.0434 3.5051 0.2360 C 0 0 0 0 0 0 1.8866 4.1662 1.1586 C 0 0 0 0 0 0 1.8252 5.5637 1.3237 C 0 0 0 0 0 0 0.9106 6.3216 0.5696 C 0 0 0 0 0 0 0.0577 5.6785 -0.3462 C 0 0 0 0 0 0 0.1249 4.2807 -0.5080 C 0 0 0 0 0 0 -5.3891 -1.7868 -1.7955 H 0 0 0 0 0 0 -6.6954 -2.4460 -0.8190 H 0 0 0 0 0 0 -5.8670 -0.9853 -0.2947 H 0 0 0 0 0 0 -4.6188 -3.7924 -0.4728 H 0 0 0 0 0 0 -5.0947 -2.9971 1.0178 H 0 0 0 0 0 0 -3.2729 -1.3242 -0.4590 H 0 0 0 0 0 0 -0.3760 -2.1644 0.9661 H 0 0 0 0 0 0 -1.9557 0.0864 0.4463 H 0 0 0 0 0 0 3.1007 3.3390 -1.8117 H 0 0 0 0 0 0 5.3631 4.3161 -2.0173 H 0 0 0 0 0 0 7.2404 3.4271 -0.6452 H 0 0 0 0 0 0 6.8360 1.5454 0.9342 H 0 0 0 0 0 0 4.5709 0.5650 1.1469 H 0 0 0 0 0 0 2.5930 3.5971 1.7460 H 0 0 0 0 0 0 2.4800 6.0536 2.0302 H 0 0 0 0 0 0 0.8610 7.3938 0.6960 H 0 0 0 0 0 0 -0.6496 6.2564 -0.9236 H 0 0 0 0 0 0 -0.5357 3.7940 -1.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00642501 > -17.2892 > 6.28409e-05 > 1 > ZINC00642501-99 $$$$ ZINC00642555 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3594 11.4982 -2.7760 C 0 0 0 0 0 0 1.9589 11.5165 -2.1569 C 0 0 0 0 0 0 1.6901 10.2528 -1.5750 O 0 0 0 0 0 0 0.5028 10.0400 -0.9745 C 0 0 0 0 0 0 -0.3733 10.9017 -0.8918 O 0 0 0 0 0 0 0.4263 8.7392 -0.4600 N 0 0 0 0 0 0 -0.7558 8.3316 0.3245 C 0 0 0 0 0 0 -1.2901 6.9381 -0.0665 C 0 0 0 0 0 0 -0.1829 5.9348 -0.1830 C 0 0 0 0 0 0 1.1006 6.3505 -0.4127 C 0 0 0 0 0 0 2.2162 5.0125 -0.5013 S 0 0 0 0 0 0 0.9272 3.8700 -0.2362 C 0 0 0 0 0 0 -0.2752 4.5096 -0.0915 C 0 0 0 0 0 0 -1.4677 3.6487 0.1310 C 0 0 0 0 0 0 -2.6055 4.1062 0.2771 O 0 0 0 0 0 0 -1.2006 2.3166 0.1603 N 0 0 0 0 0 0 0.1143 1.7810 0.0058 C 0 0 0 0 0 0 1.1738 2.5167 -0.1928 N 0 0 0 0 0 0 0.1532 -0.0464 0.1267 S 0 0 0 0 0 0 1.9181 -0.3771 -0.1300 C 0 0 0 0 0 0 2.1713 -1.8703 -0.0534 C 0 0 0 0 0 0 2.5222 -2.4684 1.1755 C 0 0 0 0 0 0 2.7525 -3.8562 1.2463 C 0 0 0 0 0 0 2.6304 -4.6509 0.0901 C 0 0 0 0 0 0 2.2759 -4.0579 -1.1371 C 0 0 0 0 0 0 2.0456 -2.6701 -1.2089 C 0 0 0 0 0 0 -2.3000 1.4647 0.3497 N 0 0 0 0 0 0 1.5363 7.7700 -0.5842 C 0 0 0 0 0 0 3.4360 10.7333 -3.5491 H 0 0 0 0 0 0 3.5937 12.4598 -3.2325 H 0 0 0 0 0 0 4.1188 11.2919 -2.0215 H 0 0 0 0 0 0 1.2120 11.7388 -2.9206 H 0 0 0 0 0 0 1.8928 12.2959 -1.3962 H 0 0 0 0 0 0 -0.4511 8.3154 1.3715 H 0 0 0 0 0 0 -1.5706 9.0547 0.2610 H 0 0 0 0 0 0 -2.0287 6.6217 0.6704 H 0 0 0 0 0 0 -1.8200 7.0060 -1.0172 H 0 0 0 0 0 0 2.2276 0.0075 -1.1026 H 0 0 0 0 0 0 2.5056 0.1442 0.6268 H 0 0 0 0 0 0 2.6134 -1.8663 2.0681 H 0 0 0 0 0 0 3.0211 -4.3119 2.1884 H 0 0 0 0 0 0 2.8058 -5.7156 0.1450 H 0 0 0 0 0 0 2.1785 -4.6681 -2.0234 H 0 0 0 0 0 0 1.7687 -2.2229 -2.1529 H 0 0 0 0 0 0 -2.2344 1.0406 1.2721 H 0 0 0 0 0 0 -3.1379 2.0480 0.3300 H 0 0 0 0 0 0 2.2980 8.0141 0.1569 H 0 0 0 0 0 0 2.0124 7.8501 -1.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00642555 > 17.2729 > 9.86862e-05 > 1 > ZINC00642555-100 $$$$ ZINC00642560 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.3695 12.4945 1.3034 C 0 0 0 0 0 0 7.1718 11.4045 0.6087 C 0 0 0 0 0 0 8.2265 11.6745 0.0370 O 0 0 0 0 0 0 6.5987 9.9891 0.6642 C 0 0 0 0 0 0 7.6392 8.7633 -0.1915 S 0 0 0 0 0 0 6.6380 7.3365 0.0652 C 0 0 0 0 0 0 5.5197 7.3273 0.7937 N 0 0 0 0 0 0 5.0677 6.0293 0.7566 N 0 0 0 0 0 0 5.9414 5.3579 -0.0019 C 0 0 0 0 0 0 6.9524 6.1327 -0.4525 N 0 0 0 0 0 0 8.1026 5.7625 -1.2649 C 0 0 0 0 0 0 7.9239 6.1159 -2.7277 C 0 0 0 0 0 0 8.6241 7.0641 -3.3682 C 0 0 0 0 0 0 5.8046 3.9244 -0.2659 C 0 0 0 0 0 0 5.9914 2.9995 0.8063 C 0 0 0 0 0 0 5.8639 1.6844 0.4353 C 0 0 0 0 0 0 5.4984 1.5546 -1.2665 S 0 0 0 0 0 0 5.5085 3.2875 -1.4502 C 0 0 0 0 0 0 5.2172 3.8277 -2.6969 N 0 0 0 0 0 0 6.0056 0.4820 1.2577 C 0 0 0 0 0 0 6.7519 0.5278 2.4574 C 0 0 0 0 0 0 6.8937 -0.6166 3.2664 C 0 0 0 0 0 0 6.2853 -1.8270 2.8870 C 0 0 0 0 0 0 5.5350 -1.8876 1.6986 C 0 0 0 0 0 0 5.3960 -0.7410 0.8920 C 0 0 0 0 0 0 6.2679 12.2704 2.3648 H 0 0 0 0 0 0 6.8714 13.4562 1.1979 H 0 0 0 0 0 0 5.3759 12.5712 0.8628 H 0 0 0 0 0 0 5.6065 9.9930 0.2130 H 0 0 0 0 0 0 6.4831 9.6953 1.7075 H 0 0 0 0 0 0 8.9874 6.2571 -0.8619 H 0 0 0 0 0 0 8.2805 4.6903 -1.1773 H 0 0 0 0 0 0 7.1789 5.5530 -3.2716 H 0 0 0 0 0 0 9.3748 7.6513 -2.8579 H 0 0 0 0 0 0 8.4544 7.2706 -4.4150 H 0 0 0 0 0 0 6.2115 3.3415 1.8067 H 0 0 0 0 0 0 4.8908 3.2146 -3.4316 H 0 0 0 0 0 0 4.8563 4.7683 -2.7799 H 0 0 0 0 0 0 7.2311 1.4451 2.7647 H 0 0 0 0 0 0 7.4704 -0.5647 4.1785 H 0 0 0 0 0 0 6.3923 -2.7059 3.5067 H 0 0 0 0 0 0 5.0622 -2.8136 1.4048 H 0 0 0 0 0 0 4.8065 -0.8123 -0.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00642560 > 15.4668 > 0.000140035 > 1 > ZINC00642560-101 $$$$ ZINC00642598 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 10.6551 2.6551 -0.1547 C 0 0 0 0 0 0 11.1998 1.3588 -0.1071 C 0 0 0 0 0 0 10.3482 0.2376 -0.0684 C 0 0 0 0 0 0 8.9427 0.3973 -0.0773 C 0 0 0 0 0 0 8.4056 1.7082 -0.1247 C 0 0 0 0 0 0 9.2588 2.8288 -0.1633 C 0 0 0 0 0 0 8.0752 -0.8173 -0.0345 C 0 0 0 0 0 0 8.5323 -1.9600 0.0245 O 0 0 0 0 0 0 6.5606 -0.5937 -0.0627 C 0 0 0 0 0 0 5.5998 -2.1387 -0.0481 S 0 0 0 0 0 0 3.9024 -1.4632 -0.0338 C 0 0 0 0 0 0 3.6377 -0.1855 -0.0154 N 0 0 0 0 0 0 2.2951 0.1159 0.0103 C 0 0 0 0 0 0 1.2385 -0.7558 0.0253 C 0 0 0 0 0 0 -0.0414 -0.1152 0.0564 C 0 0 0 0 0 0 0.0780 1.2526 0.0592 C 0 0 0 0 0 0 1.7439 1.7683 0.0228 S 0 0 0 0 0 0 -1.0585 2.2203 0.0818 C 0 0 0 0 0 0 -2.3866 1.5424 -0.2992 C 0 0 0 0 0 0 -2.5418 0.1736 0.3930 C 0 0 0 0 0 0 -1.3867 -0.7943 0.0571 C 0 0 0 0 0 0 1.5685 -2.2065 -0.0002 C 0 0 0 0 0 0 0.7047 -3.0892 0.0111 O 0 0 0 0 0 0 2.8992 -2.4789 -0.0366 N 0 0 0 0 0 0 3.2580 -3.8350 -0.0839 N 0 0 0 0 0 0 11.3085 3.5154 -0.1843 H 0 0 0 0 0 0 12.2719 1.2226 -0.1001 H 0 0 0 0 0 0 10.7825 -0.7526 -0.0320 H 0 0 0 0 0 0 7.3400 1.8840 -0.1319 H 0 0 0 0 0 0 8.8416 3.8252 -0.1994 H 0 0 0 0 0 0 6.2999 -0.0291 -0.9576 H 0 0 0 0 0 0 6.2770 0.0043 0.8031 H 0 0 0 0 0 0 -1.1398 2.6421 1.0841 H 0 0 0 0 0 0 -0.8576 3.0559 -0.5897 H 0 0 0 0 0 0 -2.4110 1.3886 -1.3790 H 0 0 0 0 0 0 -3.2260 2.1967 -0.0619 H 0 0 0 0 0 0 -3.4987 -0.2836 0.1396 H 0 0 0 0 0 0 -2.5582 0.3376 1.4713 H 0 0 0 0 0 0 -1.5633 -1.2325 -0.9258 H 0 0 0 0 0 0 -1.3997 -1.6265 0.7619 H 0 0 0 0 0 0 3.7025 -4.0911 0.7948 H 0 0 0 0 0 0 2.3936 -4.3717 -0.1691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00642598 > 26.6748 > 7.94402e-05 > 1 > ZINC00642598-102 $$$$ ZINC00643256 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0469 2.2793 -2.3110 C 0 0 0 0 0 0 -0.0695 2.6912 -1.3673 O 0 0 0 0 0 0 0.5720 1.7235 -0.6213 C 0 0 0 0 0 0 0.3259 0.3364 -0.7563 C 0 0 0 0 0 0 1.0298 -0.6012 0.0266 C 0 0 0 0 0 0 1.9666 -0.1479 0.9819 C 0 0 0 0 0 0 2.2255 1.2352 1.1361 C 0 0 0 0 0 0 1.5265 2.1584 0.3266 C 0 0 0 0 0 0 1.7919 3.4964 0.4627 O 0 0 0 0 0 0 0.8681 4.1650 1.3042 C 0 0 0 0 0 0 3.1261 1.7505 2.0457 O 0 0 0 0 0 0 3.7971 0.8566 2.9201 C 0 0 0 0 0 0 0.7436 -2.0640 -0.1379 C 0 0 0 0 0 0 -0.3921 -2.4491 -0.4066 O 0 0 0 0 0 0 1.8272 -2.8549 -0.0625 N 0 0 0 0 0 0 1.9092 -4.2707 -0.1424 C 0 0 0 0 0 0 3.1603 -4.8342 -0.4679 C 0 0 0 0 0 0 3.3178 -6.2312 -0.5443 C 0 0 0 0 0 0 2.2323 -7.0907 -0.2768 C 0 0 0 0 0 0 0.9768 -6.5277 0.0521 C 0 0 0 0 0 0 0.8183 -5.1307 0.1248 C 0 0 0 0 0 0 2.4575 -8.4887 -0.3915 N 0 0 0 0 0 0 1.7523 -9.5061 0.1311 C 0 0 0 0 0 0 0.8188 -9.3830 0.9211 O 0 0 0 0 0 0 2.2669 -10.8711 -0.2297 C 0 0 0 0 0 0 2.7803 -11.1430 -1.5210 C 0 0 0 0 0 0 3.2443 -12.4343 -1.8444 C 0 0 0 0 0 0 3.1909 -13.4650 -0.8878 C 0 0 0 0 0 0 2.6666 -13.2076 0.3921 C 0 0 0 0 0 0 2.2013 -11.9176 0.7176 C 0 0 0 0 0 0 3.6386 -14.7028 -1.2012 F 0 0 0 0 0 0 -1.4612 3.1579 -2.8050 H 0 0 0 0 0 0 -0.6127 1.6421 -3.0826 H 0 0 0 0 0 0 -1.8717 1.7536 -1.8279 H 0 0 0 0 0 0 -0.3991 -0.0382 -1.4637 H 0 0 0 0 0 0 2.4703 -0.8733 1.6014 H 0 0 0 0 0 0 1.1498 5.2138 1.3940 H 0 0 0 0 0 0 -0.1445 4.1234 0.9010 H 0 0 0 0 0 0 0.8636 3.7315 2.3053 H 0 0 0 0 0 0 4.4467 1.4260 3.5848 H 0 0 0 0 0 0 3.0928 0.3034 3.5429 H 0 0 0 0 0 0 4.4243 0.1551 2.3687 H 0 0 0 0 0 0 2.7001 -2.3597 0.0132 H 0 0 0 0 0 0 4.0112 -4.2006 -0.6716 H 0 0 0 0 0 0 4.2860 -6.6344 -0.8029 H 0 0 0 0 0 0 0.1148 -7.1481 0.2493 H 0 0 0 0 0 0 -0.1533 -4.7424 0.3932 H 0 0 0 0 0 0 3.2805 -8.7695 -0.8978 H 0 0 0 0 0 0 2.8079 -10.3733 -2.2787 H 0 0 0 0 0 0 3.6354 -12.6433 -2.8293 H 0 0 0 0 0 0 2.6182 -14.0033 1.1208 H 0 0 0 0 0 0 1.7909 -11.7290 1.7003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00643256 > 22.9206 > 0.000113989 > 1 > ZINC00643256-103 $$$$ ZINC00643260 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4068 0.9456 -2.0471 C 0 0 0 0 0 0 -1.8116 1.7413 -3.2059 C 0 0 0 0 0 0 -0.6372 2.5147 -3.0040 C 0 0 0 0 0 0 -0.0961 3.2540 -4.0835 C 0 0 0 0 0 0 -0.7037 3.2168 -5.3506 C 0 0 0 0 0 0 -1.8652 2.4518 -5.5494 C 0 0 0 0 0 0 -2.4239 1.7199 -4.4857 C 0 0 0 0 0 0 -3.8680 0.8189 -4.7901 Cl 0 0 0 0 0 0 -0.0733 2.5515 -1.6974 N 0 0 0 0 0 0 1.1651 2.8802 -1.2904 C 0 0 0 0 0 0 2.0702 3.2452 -2.0359 O 0 0 0 0 0 0 1.4354 2.7723 0.2108 C 0 0 0 0 0 0 0.0704 2.0360 1.1783 S 0 0 0 0 0 0 0.8248 2.0464 2.7730 C 0 0 0 0 0 0 2.0044 2.6033 3.0709 N 0 0 0 0 0 0 2.2097 2.3758 4.4280 N 0 0 0 0 0 0 1.1368 1.6989 4.8531 C 0 0 0 0 0 0 0.2635 1.4899 3.8555 N 0 0 0 0 0 0 -0.9804 0.8297 3.9305 C 0 0 0 0 0 0 -2.1760 1.5791 3.9370 C 0 0 0 0 0 0 -3.4188 0.9204 4.0111 C 0 0 0 0 0 0 -3.4686 -0.4858 4.0802 C 0 0 0 0 0 0 -2.2753 -1.2346 4.0747 C 0 0 0 0 0 0 -1.0316 -0.5783 3.9989 C 0 0 0 0 0 0 0.9199 1.2388 6.2617 C 0 0 0 0 0 0 1.0433 -0.1763 6.2703 O 0 0 0 0 0 0 0.8468 -0.7284 7.5598 C 0 0 0 0 0 0 -2.9400 1.6125 -1.3696 H 0 0 0 0 0 0 -3.1024 0.1750 -2.3746 H 0 0 0 0 0 0 -1.6271 0.4310 -1.4851 H 0 0 0 0 0 0 0.7835 3.8685 -3.9614 H 0 0 0 0 0 0 -0.2806 3.7827 -6.1676 H 0 0 0 0 0 0 -2.3358 2.4292 -6.5214 H 0 0 0 0 0 0 -0.6619 2.2149 -0.9492 H 0 0 0 0 0 0 2.3370 2.1749 0.3521 H 0 0 0 0 0 0 1.6516 3.7707 0.5924 H 0 0 0 0 0 0 -2.1437 2.6579 3.8812 H 0 0 0 0 0 0 -4.3347 1.4938 4.0138 H 0 0 0 0 0 0 -4.4226 -0.9908 4.1369 H 0 0 0 0 0 0 -2.3127 -2.3132 4.1287 H 0 0 0 0 0 0 -0.1175 -1.1558 3.9996 H 0 0 0 0 0 0 1.6648 1.6978 6.9138 H 0 0 0 0 0 0 -0.0690 1.5521 6.5997 H 0 0 0 0 0 0 1.5831 -0.3483 8.2693 H 0 0 0 0 0 0 -0.1522 -0.5049 7.9368 H 0 0 0 0 0 0 0.9532 -1.8123 7.5139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00643260 > 12.7091 > 7.67487e-05 > 1 > ZINC00643260-104 $$$$ ZINC00643598 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6218 3.1597 1.4977 C 0 0 0 0 0 0 -0.6420 2.2219 0.7787 C 0 0 0 0 0 0 0.7093 2.1007 1.5382 C 0 0 0 0 0 0 0.7132 0.6646 1.9325 C 0 0 0 0 0 0 1.7001 -0.0350 2.6465 C 0 0 0 0 0 0 1.4899 -1.4104 2.8824 C 0 0 0 0 0 0 0.3148 -2.0457 2.4151 C 0 0 0 0 0 0 -0.6769 -1.3208 1.7169 C 0 0 0 0 0 0 -0.4393 0.0515 1.4731 C 0 0 0 0 0 0 -1.2378 0.9124 0.7726 O 0 0 0 0 0 0 -1.7907 -1.9970 1.2757 O 0 0 0 0 0 0 -3.0650 -1.3977 1.5183 C 0 0 0 0 0 0 -3.7600 -1.1080 0.1850 C 0 0 0 0 0 0 -4.9390 -1.4068 0.0006 O 0 0 0 0 0 0 -3.0260 -0.4945 -0.7436 N 0 0 0 0 0 0 -3.6281 -0.0157 -1.9212 N 0 0 0 0 0 0 -2.9946 0.4876 -3.0026 C 0 0 0 0 0 0 -3.8472 1.2867 -4.1817 S 0 0 0 0 0 0 -1.6623 0.2131 -2.9651 N 0 0 0 0 0 0 -0.6227 0.6515 -3.8274 C 0 0 0 0 0 0 0.3735 -0.2776 -4.1879 C 0 0 0 0 0 0 1.4619 0.1165 -4.9903 C 0 0 0 0 0 0 1.5795 1.4576 -5.4317 C 0 0 0 0 0 0 0.5925 2.3862 -5.0486 C 0 0 0 0 0 0 -0.4967 1.9940 -4.2482 C 0 0 0 0 0 0 2.6098 1.9299 -6.2141 O 0 0 0 0 0 0 3.5836 1.0029 -6.6710 C 0 0 0 0 0 0 -0.4409 2.6417 -0.6837 C 0 0 0 0 0 0 -1.2363 4.1787 1.5414 H 0 0 0 0 0 0 -2.5846 3.1904 0.9866 H 0 0 0 0 0 0 -1.8043 2.8281 2.5205 H 0 0 0 0 0 0 0.7576 2.7381 2.4219 H 0 0 0 0 0 0 1.5703 2.3174 0.9047 H 0 0 0 0 0 0 2.5952 0.4594 2.9962 H 0 0 0 0 0 0 2.2311 -1.9832 3.4211 H 0 0 0 0 0 0 0.1685 -3.0998 2.6004 H 0 0 0 0 0 0 -3.0107 -0.4865 2.1159 H 0 0 0 0 0 0 -3.6709 -2.1043 2.0862 H 0 0 0 0 0 0 -2.1397 -0.0526 -0.5242 H 0 0 0 0 0 0 -4.6374 0.0145 -1.8226 H 0 0 0 0 0 0 -1.3973 -0.4966 -2.3011 H 0 0 0 0 0 0 0.3061 -1.3047 -3.8605 H 0 0 0 0 0 0 2.1954 -0.6302 -5.2517 H 0 0 0 0 0 0 0.6729 3.4130 -5.3736 H 0 0 0 0 0 0 -1.2295 2.7340 -3.9614 H 0 0 0 0 0 0 4.1314 0.5583 -5.8392 H 0 0 0 0 0 0 3.1312 0.2122 -7.2711 H 0 0 0 0 0 0 4.3060 1.5217 -7.3010 H 0 0 0 0 0 0 0.2134 1.9443 -1.2076 H 0 0 0 0 0 0 -1.3891 2.6706 -1.2217 H 0 0 0 0 0 0 0.0085 3.6325 -0.7545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00643598 > -8.05285 > 9.72782e-05 > 1 > ZINC00643598-105 $$$$ ZINC00643839 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.3734 -0.0531 2.2923 C 0 0 0 0 0 0 -4.7530 0.7129 3.3136 O 0 0 0 0 0 0 -3.5980 1.4024 3.0059 C 0 0 0 0 0 0 -3.0490 1.4695 1.7008 C 0 0 0 0 0 0 -1.8602 2.1851 1.4522 C 0 0 0 0 0 0 -1.2116 2.8389 2.5190 C 0 0 0 0 0 0 -1.7519 2.7853 3.8159 C 0 0 0 0 0 0 -2.9481 2.0694 4.0694 C 0 0 0 0 0 0 -3.5327 1.9724 5.3150 O 0 0 0 0 0 0 -2.9168 2.6314 6.4141 C 0 0 0 0 0 0 -3.6773 2.4406 7.7183 C 0 0 0 0 0 0 -4.8738 1.6884 7.7480 C 0 0 0 0 0 0 -5.5773 1.5132 8.9556 C 0 0 0 0 0 0 -5.0901 2.0893 10.1438 C 0 0 0 0 0 0 -3.8993 2.8402 10.1217 C 0 0 0 0 0 0 -3.1926 3.0177 8.9156 C 0 0 0 0 0 0 -1.7350 3.9468 8.9310 Cl 0 0 0 0 0 0 -1.2770 2.2428 0.0429 C 0 0 1 0 0 0 -1.9955 1.8099 -0.6551 H 0 0 0 0 0 0 -1.0546 3.6792 -0.4067 C 0 0 0 0 0 0 0.1760 4.1706 -0.6829 C 0 0 0 0 0 0 1.3088 3.3977 -0.5911 O 0 0 0 0 0 0 1.1986 2.0447 -0.3748 C 0 0 0 0 0 0 0.0192 1.4506 -0.0890 C 0 0 0 0 0 0 -0.0460 -0.0278 0.0433 C 0 0 0 0 0 0 -1.0985 -0.6453 0.1970 O 0 0 0 0 0 0 1.2501 -0.8354 -0.0926 C 0 0 0 0 0 0 2.4950 -0.0110 0.2773 C 0 0 0 0 0 0 2.5307 1.3246 -0.4804 C 0 0 0 0 0 0 0.4628 5.4620 -1.0815 N 0 0 0 0 0 0 -2.2292 4.4805 -0.5434 C 0 0 0 0 0 0 -3.1595 5.1546 -0.6902 N 0 0 0 0 0 0 -6.2369 -0.5723 2.7077 H 0 0 0 0 0 0 -5.7303 0.5815 1.4801 H 0 0 0 0 0 0 -4.6957 -0.8087 1.8921 H 0 0 0 0 0 0 -3.5223 0.9634 0.8738 H 0 0 0 0 0 0 -0.2951 3.3863 2.3496 H 0 0 0 0 0 0 -1.2255 3.3027 4.6026 H 0 0 0 0 0 0 -1.9050 2.2468 6.5518 H 0 0 0 0 0 0 -2.8527 3.7019 6.2125 H 0 0 0 0 0 0 -5.2590 1.2410 6.8424 H 0 0 0 0 0 0 -6.4912 0.9363 8.9673 H 0 0 0 0 0 0 -5.6288 1.9560 11.0708 H 0 0 0 0 0 0 -3.5241 3.2834 11.0323 H 0 0 0 0 0 0 1.1823 -1.7221 0.5382 H 0 0 0 0 0 0 1.3228 -1.1840 -1.1227 H 0 0 0 0 0 0 2.4932 0.1794 1.3520 H 0 0 0 0 0 0 3.3994 -0.5838 0.0698 H 0 0 0 0 0 0 3.3254 1.9624 -0.0909 H 0 0 0 0 0 0 2.7469 1.1562 -1.5362 H 0 0 0 0 0 0 1.4144 5.7566 -1.2551 H 0 0 0 0 0 0 -0.2417 6.1816 -1.1873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC00643839 > 18_S_24_20_5_19 > 46.5886 > 7.21967e-05 > 1 > 18_S_24_20_5_19 > 18_S_24_20_5_19 > ZINC00643839-106 $$$$ ZINC00644104 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0038 0.4637 7.6938 C 0 0 0 0 0 0 -0.2160 0.6506 8.8449 C 0 0 0 0 0 0 0.3902 1.8987 9.0838 C 0 0 0 0 0 0 0.2168 2.9606 8.1739 C 0 0 0 0 0 0 -0.5621 2.7737 7.0069 C 0 0 0 0 0 0 -1.1778 1.5219 6.7811 C 0 0 0 0 0 0 -0.7677 3.9157 6.0224 C 0 0 0 0 0 0 -1.2618 3.4718 4.7638 O 0 0 0 0 0 0 -1.5414 4.4100 3.7924 C 0 0 0 0 0 0 -1.3618 5.8046 3.9754 C 0 0 0 0 0 0 -1.6993 6.7118 2.9540 C 0 0 0 0 0 0 -2.2259 6.2406 1.7394 C 0 0 0 0 0 0 -2.4043 4.8598 1.5442 C 0 0 0 0 0 0 -2.0518 3.9391 2.5576 C 0 0 0 0 0 0 -2.2516 2.4388 2.3255 C 0 0 1 0 0 0 -1.6051 1.8823 3.0049 H 0 0 0 0 0 0 -3.6778 2.0249 2.6516 C 0 0 0 0 0 0 -4.4994 1.4666 1.7321 C 0 0 0 0 0 0 -4.0963 1.2247 0.4408 O 0 0 0 0 0 0 -2.7815 1.4110 0.0863 C 0 0 0 0 0 0 -1.8765 1.9643 0.9236 C 0 0 0 0 0 0 -0.4544 2.0666 0.5038 C 0 0 0 0 0 0 0.4359 2.5087 1.2266 O 0 0 0 0 0 0 -0.0614 1.5429 -0.8822 C 0 0 0 0 0 0 -1.2257 1.6219 -1.8836 C 0 0 0 0 0 0 -2.4885 0.9462 -1.3290 C 0 0 0 0 0 0 -5.8049 1.0685 1.9477 N 0 0 0 0 0 0 -4.0988 2.2230 4.0030 C 0 0 0 0 0 0 -4.4845 2.3332 5.0906 N 0 0 0 0 0 0 0.9629 4.4811 8.5200 Cl 0 0 0 0 0 0 -1.4798 -0.4892 7.5112 H 0 0 0 0 0 0 -0.0823 -0.1593 9.5474 H 0 0 0 0 0 0 0.9881 2.0467 9.9710 H 0 0 0 0 0 0 -1.7945 1.3703 5.9075 H 0 0 0 0 0 0 0.1844 4.4251 5.8665 H 0 0 0 0 0 0 -1.4658 4.6214 6.4751 H 0 0 0 0 0 0 -0.9686 6.2095 4.8950 H 0 0 0 0 0 0 -1.5583 7.7718 3.1068 H 0 0 0 0 0 0 -2.4915 6.9378 0.9578 H 0 0 0 0 0 0 -2.8143 4.5128 0.6072 H 0 0 0 0 0 0 0.2714 0.5110 -0.7713 H 0 0 0 0 0 0 0.7921 2.1144 -1.2475 H 0 0 0 0 0 0 -1.4390 2.6692 -2.1046 H 0 0 0 0 0 0 -0.9390 1.1617 -2.8297 H 0 0 0 0 0 0 -3.3458 1.1561 -1.9700 H 0 0 0 0 0 0 -2.3619 -0.1371 -1.3131 H 0 0 0 0 0 0 -6.3656 0.6876 1.1978 H 0 0 0 0 0 0 -6.2872 1.2038 2.8277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 3 0 0 0 M END > ZINC00644104 > 15_S_21_17_14_16 > 41.1196 > 0.000119509 > 1 > 15_S_21_17_14_16 > 15_S_21_17_14_16 > ZINC00644104-107 $$$$ ZINC00645775 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.4623 -3.9467 0.7619 C 0 0 0 0 0 0 -8.2300 -3.0811 0.4942 C 0 0 0 0 0 0 -7.0808 -3.9135 0.5451 O 0 0 0 0 0 0 -5.8467 -3.3426 0.3216 C 0 0 0 0 0 0 -5.6408 -1.9667 0.0599 C 0 0 0 0 0 0 -4.3418 -1.4683 -0.1501 C 0 0 0 0 0 0 -3.2259 -2.3327 -0.0987 C 0 0 0 0 0 0 -3.4205 -3.7103 0.1535 C 0 0 0 0 0 0 -4.7302 -4.2004 0.3673 C 0 0 0 0 0 0 -2.2734 -4.5439 0.2612 N 0 0 0 0 0 0 -2.1416 -5.8283 -0.1021 C 0 0 0 0 0 0 -3.0531 -6.5298 -0.5345 O 0 0 0 0 0 0 -0.7726 -6.4067 0.1231 C 0 0 0 0 0 0 0.3945 -5.6233 -0.0507 C 0 0 0 0 0 0 1.6687 -6.1906 0.1519 C 0 0 0 0 0 0 1.7901 -7.5442 0.5186 C 0 0 0 0 0 0 0.6363 -8.3340 0.6773 C 0 0 0 0 0 0 -0.6386 -7.7685 0.4751 C 0 0 0 0 0 0 3.3513 -8.2336 0.7655 Cl 0 0 0 0 0 0 -1.9085 -1.8740 -0.3576 N 0 0 0 0 0 0 -1.3449 -0.6916 -0.0841 C 0 0 0 0 0 0 -1.9299 0.2630 0.4218 O 0 0 0 0 0 0 0.1484 -0.5956 -0.4431 C 0 0 1 0 0 0 0.2358 0.0600 -1.3110 H 0 0 0 0 0 0 0.9768 -0.0241 0.7163 C 0 0 0 0 0 0 0.6696 -1.8799 -0.7832 O 0 0 0 0 0 0 -9.5530 -4.7360 0.0154 H 0 0 0 0 0 0 -9.4007 -4.4192 1.7425 H 0 0 0 0 0 0 -10.3738 -3.3498 0.7328 H 0 0 0 0 0 0 -8.1642 -2.2940 1.2470 H 0 0 0 0 0 0 -8.3177 -2.6118 -0.4870 H 0 0 0 0 0 0 -6.4627 -1.2693 0.0135 H 0 0 0 0 0 0 -4.2168 -0.4159 -0.3592 H 0 0 0 0 0 0 -4.8987 -5.2454 0.5832 H 0 0 0 0 0 0 -1.4353 -4.1014 0.5999 H 0 0 0 0 0 0 0.3302 -4.5882 -0.3526 H 0 0 0 0 0 0 2.5573 -5.5909 0.0202 H 0 0 0 0 0 0 0.7296 -9.3750 0.9505 H 0 0 0 0 0 0 -1.5210 -8.3832 0.5909 H 0 0 0 0 0 0 -1.2333 -2.5286 -0.7299 H 0 0 0 0 0 0 0.9102 -0.6564 1.6027 H 0 0 0 0 0 0 2.0288 0.0730 0.4489 H 0 0 0 0 0 0 0.6212 0.9686 0.9976 H 0 0 0 0 0 0 1.5674 -1.7629 -1.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00645775 > 23_R_26_21_25_24 > -8.58528 > 9.62949e-05 > 1 > 23_R_26_21_25_24 > 23_R_26_21_25_24 > ZINC00645775-108 $$$$ ZINC00646720 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1910 0.1109 -2.6185 C 0 0 0 0 0 0 -1.8112 1.1695 -3.6502 C 0 0 0 0 0 0 -0.9043 2.2073 -3.3055 C 0 0 0 0 0 0 -0.5657 3.1852 -4.2718 C 0 0 0 0 0 0 -1.1082 3.1280 -5.5674 C 0 0 0 0 0 0 -2.0058 2.1020 -5.9070 C 0 0 0 0 0 0 -2.3634 1.1286 -4.9565 C 0 0 0 0 0 0 -3.4936 -0.0922 -5.4277 Cl 0 0 0 0 0 0 -0.4051 2.2552 -1.9731 N 0 0 0 0 0 0 0.7097 2.8284 -1.4875 C 0 0 0 0 0 0 1.5200 3.4579 -2.1626 O 0 0 0 0 0 0 0.9614 2.6641 0.0099 C 0 0 0 0 0 0 -0.0586 1.3867 0.8207 S 0 0 0 0 0 0 0.4517 1.3862 2.5071 C 0 0 0 0 0 0 -0.0538 0.4743 3.4410 C 0 0 0 0 0 0 -0.9726 -0.6197 3.5140 C 0 0 0 0 0 0 -1.0284 -1.1140 4.7288 N 0 0 0 0 0 0 -0.1700 -0.3638 5.4770 N 0 0 0 0 0 0 0.4636 0.6240 4.7393 C 0 0 0 0 0 0 1.3825 1.5334 5.1460 N 0 0 0 0 0 0 1.7571 2.3235 4.1459 C 0 0 0 0 0 0 1.3569 2.3054 2.8776 N 0 0 0 0 0 0 -0.0084 -0.6628 6.8868 C 0 0 0 0 0 0 1.2655 -1.4772 7.1427 C 0 0 0 0 0 0 1.3866 -1.7454 8.5252 O 0 0 0 0 0 0 -2.9606 0.4982 -1.9507 H 0 0 0 0 0 0 -2.5703 -0.8016 -3.0758 H 0 0 0 0 0 0 -1.3295 -0.1878 -2.0214 H 0 0 0 0 0 0 0.1042 3.9995 -4.0373 H 0 0 0 0 0 0 -0.8405 3.8779 -6.2973 H 0 0 0 0 0 0 -2.4289 2.0627 -6.9002 H 0 0 0 0 0 0 -0.9122 1.7150 -1.2880 H 0 0 0 0 0 0 2.0137 2.4212 0.1607 H 0 0 0 0 0 0 0.7856 3.6233 0.4972 H 0 0 0 0 0 0 -1.5776 -1.0511 2.7289 H 0 0 0 0 0 0 2.4877 3.0791 4.3949 H 0 0 0 0 0 0 0.0311 0.2811 7.4321 H 0 0 0 0 0 0 -0.8880 -1.2002 7.2437 H 0 0 0 0 0 0 1.2320 -2.4186 6.5920 H 0 0 0 0 0 0 2.1460 -0.9287 6.8038 H 0 0 0 0 0 0 2.1785 -2.2408 8.6757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00646720 > -110.872 > 9.3811e-05 > 1 > ZINC00646720-109 $$$$ ZINC00647233 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.5982 3.6801 12.5430 C 0 0 0 0 0 0 7.5099 3.8001 11.4851 C 0 0 0 0 0 0 6.3414 3.9297 11.8391 O 0 0 0 0 0 0 7.9293 3.7692 10.2083 N 0 0 0 0 0 0 7.1697 3.8526 9.0091 C 0 0 0 0 0 0 7.8634 4.1777 7.8251 C 0 0 0 0 0 0 7.1852 4.2632 6.5945 C 0 0 0 0 0 0 5.7953 4.0080 6.5245 C 0 0 0 0 0 0 5.1017 3.6809 7.7078 C 0 0 0 0 0 0 5.7801 3.5959 8.9383 C 0 0 0 0 0 0 5.0366 4.0923 5.3259 N 0 0 0 0 0 0 5.4536 4.1027 4.0486 C 0 0 0 0 0 0 6.6147 3.9271 3.6841 O 0 0 0 0 0 0 4.3512 4.2370 3.0365 C 0 0 0 0 0 0 4.4484 3.5592 1.8018 C 0 0 0 0 0 0 3.4332 3.6856 0.8341 C 0 0 0 0 0 0 2.3109 4.5005 1.0871 C 0 0 0 0 0 0 2.2152 5.1945 2.3112 C 0 0 0 0 0 0 3.2315 5.0679 3.2788 C 0 0 0 0 0 0 1.2146 4.6296 0.0416 C 0 0 0 0 0 0 0.3633 3.4517 -0.0116 N 0 0 0 0 0 0 0.0731 2.5395 0.9878 C 0 0 0 0 0 0 -0.7976 1.6529 0.4328 C 0 0 0 0 0 0 -1.0101 2.0824 -0.9018 C 0 0 0 0 0 0 -0.3098 3.1794 -1.1587 N 0 0 0 0 0 0 -1.5055 0.2831 1.2061 Cl 0 0 0 0 0 0 9.2933 4.5167 12.4746 H 0 0 0 0 0 0 8.1584 3.6857 13.5409 H 0 0 0 0 0 0 9.1509 2.7485 12.4220 H 0 0 0 0 0 0 8.9277 3.7242 10.0858 H 0 0 0 0 0 0 8.9250 4.3754 7.8464 H 0 0 0 0 0 0 7.7547 4.5332 5.7177 H 0 0 0 0 0 0 4.0403 3.4818 7.6876 H 0 0 0 0 0 0 5.2118 3.3241 9.8151 H 0 0 0 0 0 0 4.0364 4.1135 5.4343 H 0 0 0 0 0 0 5.3101 2.9384 1.5961 H 0 0 0 0 0 0 3.5200 3.1558 -0.1045 H 0 0 0 0 0 0 1.3664 5.8337 2.5100 H 0 0 0 0 0 0 3.1496 5.6288 4.1988 H 0 0 0 0 0 0 1.6680 4.7855 -0.9387 H 0 0 0 0 0 0 0.5893 5.4995 0.2453 H 0 0 0 0 0 0 0.5025 2.5966 1.9770 H 0 0 0 0 0 0 -1.6353 1.6504 -1.6697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 M END > ZINC00647233 > 9.65112 > 0.000101505 > 1 > ZINC00647233-110 $$$$ ZINC00648128 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9376 15.5344 2.8706 C 0 0 0 0 0 0 -1.8732 15.1308 1.4118 C 0 0 0 0 0 0 -2.1288 16.0819 0.4048 C 0 0 0 0 0 0 -2.0740 15.7060 -0.9518 C 0 0 0 0 0 0 -1.7645 14.3757 -1.3017 C 0 0 0 0 0 0 -1.4989 13.4136 -0.2974 C 0 0 0 0 0 0 -1.5640 13.8018 1.0579 C 0 0 0 0 0 0 -1.1945 12.0507 -0.5643 N 0 0 0 0 0 0 -0.8304 11.4494 -1.7109 C 0 0 0 0 0 0 -0.6868 12.0225 -2.7873 O 0 0 0 0 0 0 -0.5731 9.9442 -1.6432 C 0 0 0 0 0 0 -0.6490 9.2229 0.0324 S 0 0 0 0 0 0 -0.2936 7.5565 -0.3952 C 0 0 0 0 0 0 -0.0695 7.0277 -1.5986 N 0 0 0 0 0 0 0.1556 5.6886 -1.3768 N 0 0 0 0 0 0 0.0504 5.5077 -0.0549 C 0 0 0 0 0 0 -0.2334 6.6566 0.6159 O 0 0 0 0 0 0 0.2010 4.2674 0.7027 C 0 0 0 0 0 0 0.0556 4.2520 2.1090 C 0 0 0 0 0 0 0.2038 3.0478 2.8250 C 0 0 0 0 0 0 0.4978 1.8534 2.1404 C 0 0 0 0 0 0 0.6439 1.8610 0.7411 C 0 0 0 0 0 0 0.4960 3.0642 0.0239 C 0 0 0 0 0 0 0.9286 0.6973 0.0908 O 0 0 0 0 0 0 -2.3555 16.7263 -2.0355 C 0 0 0 0 0 0 -2.9439 15.3784 3.2598 H 0 0 0 0 0 0 -1.2414 14.9463 3.4692 H 0 0 0 0 0 0 -1.6804 16.5867 2.9953 H 0 0 0 0 0 0 -2.3705 17.1008 0.6724 H 0 0 0 0 0 0 -1.7439 14.1129 -2.3483 H 0 0 0 0 0 0 -1.3726 13.0792 1.8377 H 0 0 0 0 0 0 -1.2099 11.4296 0.2311 H 0 0 0 0 0 0 0.4103 9.7477 -2.0722 H 0 0 0 0 0 0 -1.3033 9.4461 -2.2820 H 0 0 0 0 0 0 -0.1700 5.1622 2.6463 H 0 0 0 0 0 0 0.0924 3.0380 3.8996 H 0 0 0 0 0 0 0.6117 0.9291 2.6889 H 0 0 0 0 0 0 0.6073 3.0751 -1.0510 H 0 0 0 0 0 0 1.0115 0.7869 -0.8463 H 0 0 0 0 0 0 -3.4109 16.7042 -2.3075 H 0 0 0 0 0 0 -2.1067 17.7333 -1.6997 H 0 0 0 0 0 0 -1.7661 16.5152 -2.9285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00648128 > -16.1094 > 0.000104794 > 1 > ZINC00648128-111 $$$$ ZINC00648631 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.8000 0.2250 -0.2613 C 0 0 0 0 0 0 1.6617 -0.1349 0.7916 C 0 0 0 0 0 0 2.1723 0.8585 1.6478 C 0 0 0 0 0 0 1.8238 2.2088 1.4531 C 0 0 0 0 0 0 0.9607 2.5819 0.3986 C 0 0 0 0 0 0 0.4495 1.5753 -0.4591 C 0 0 0 0 0 0 0.6675 3.9210 0.2739 O 0 0 0 0 0 0 -0.1429 4.3558 -0.8105 C 0 0 0 0 0 0 -0.2364 5.8465 -0.7149 C 0 0 0 0 0 0 -0.6582 6.8274 -1.5688 C 0 0 0 0 0 0 -0.4678 8.0632 -0.8879 C 0 0 0 0 0 0 0.0515 7.7522 0.3377 C 0 0 0 0 0 0 0.1723 6.4033 0.4577 O 0 0 0 0 0 0 0.5029 8.5523 1.5238 C 0 0 2 0 0 0 0.8429 9.5307 1.1821 H 0 0 0 0 0 0 1.6906 7.8797 2.1976 C 0 0 0 0 0 0 1.6572 7.4623 3.4843 C 0 0 0 0 0 0 0.5527 7.6372 4.2829 O 0 0 0 0 0 0 -0.5435 8.3144 3.8046 C 0 0 0 0 0 0 -0.6145 8.7749 2.5355 C 0 0 0 0 0 0 -1.7828 9.5891 2.1200 C 0 0 0 0 0 0 -1.8284 10.2255 1.0681 O 0 0 0 0 0 0 -2.9854 9.6558 3.0648 C 0 0 0 0 0 0 -2.5352 9.6963 4.5342 C 0 0 0 0 0 0 -1.6076 8.5179 4.8711 C 0 0 0 0 0 0 2.6780 6.8145 4.1519 N 0 0 0 0 0 0 2.8473 7.6979 1.3786 C 0 0 0 0 0 0 3.8065 7.5761 0.7391 N 0 0 0 0 0 0 2.5314 3.5320 2.6290 Br 0 0 0 0 0 0 0.4067 -0.5364 -0.9199 H 0 0 0 0 0 0 1.9313 -1.1704 0.9431 H 0 0 0 0 0 0 2.8343 0.5897 2.4575 H 0 0 0 0 0 0 -0.2142 1.8124 -1.2760 H 0 0 0 0 0 0 0.3043 4.0736 -1.7645 H 0 0 0 0 0 0 -1.1394 3.9172 -0.7472 H 0 0 0 0 0 0 -1.0440 6.6769 -2.5663 H 0 0 0 0 0 0 -0.6811 9.0603 -1.2473 H 0 0 0 0 0 0 -3.5815 10.5365 2.8245 H 0 0 0 0 0 0 -3.6133 8.7837 2.8826 H 0 0 0 0 0 0 -2.0130 10.6359 4.7233 H 0 0 0 0 0 0 -3.4027 9.6907 5.1947 H 0 0 0 0 0 0 -2.1856 7.5960 4.9466 H 0 0 0 0 0 0 -1.1323 8.6722 5.8408 H 0 0 0 0 0 0 3.3970 6.3313 3.6268 H 0 0 0 0 0 0 2.4654 6.3728 5.0354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 M END > ZINC00648631 > 14_R_12_20_16_15 > 29.606 > 7.72361e-05 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC00648631-112 $$$$ ZINC00648757 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.0850 -5.8234 0.6563 C 0 0 0 0 0 0 -6.6851 -5.2527 0.4236 C 0 0 0 0 0 0 -6.6862 -3.8903 0.8239 O 0 0 0 0 0 0 -5.5190 -3.1694 0.6965 C 0 0 0 0 0 0 -5.5562 -1.8203 1.0968 C 0 0 0 0 0 0 -4.4131 -1.0037 1.0040 C 0 0 0 0 0 0 -3.2007 -1.5292 0.4984 C 0 0 0 0 0 0 -3.1581 -2.8825 0.1039 C 0 0 0 0 0 0 -4.3032 -3.6968 0.1977 C 0 0 0 0 0 0 -1.9961 -0.7835 0.3806 N 0 0 0 0 0 0 -1.7773 0.5399 0.4791 C 0 0 0 0 0 0 -2.6469 1.3787 0.6987 O 0 0 0 0 0 0 -0.3375 1.0125 0.2931 C 0 0 0 0 0 0 0.8537 -0.3042 -0.1310 S 0 0 0 0 0 0 2.3944 0.5838 -0.1356 C 0 0 0 0 0 0 2.3229 1.9209 -0.0902 N 0 0 0 0 0 0 3.5753 2.4596 -0.1077 C 0 0 0 0 0 0 4.7716 1.6953 -0.1661 C 0 0 0 0 0 0 5.8586 2.6407 -0.1651 C 0 0 0 0 0 0 7.2691 2.5475 -0.2073 C 0 0 0 0 0 0 8.0719 3.7032 -0.1916 C 0 0 0 0 0 0 7.4768 4.9766 -0.1334 C 0 0 0 0 0 0 6.0753 5.0989 -0.0906 C 0 0 0 0 0 0 5.2706 3.9424 -0.1062 C 0 0 0 0 0 0 3.8835 3.8123 -0.0721 N 0 0 0 0 0 0 3.2090 4.5616 -0.0296 H 0 0 0 0 0 0 9.4196 3.5905 -0.2326 F 0 0 0 0 0 0 4.7058 0.3578 -0.2083 N 0 0 0 0 0 0 3.4817 -0.2003 -0.1933 N 0 0 0 0 0 0 -8.3632 -5.7555 1.7082 H 0 0 0 0 0 0 -8.8295 -5.2766 0.0772 H 0 0 0 0 0 0 -8.1340 -6.8718 0.3624 H 0 0 0 0 0 0 -6.4246 -5.3393 -0.6325 H 0 0 0 0 0 0 -5.9565 -5.8200 1.0049 H 0 0 0 0 0 0 -6.4758 -1.4060 1.4829 H 0 0 0 0 0 0 -4.4961 0.0203 1.3341 H 0 0 0 0 0 0 -2.2442 -3.3116 -0.2801 H 0 0 0 0 0 0 -4.2217 -4.7246 -0.1197 H 0 0 0 0 0 0 -1.1655 -1.3119 0.1538 H 0 0 0 0 0 0 -0.0201 1.4977 1.2166 H 0 0 0 0 0 0 -0.3268 1.7717 -0.4895 H 0 0 0 0 0 0 7.7372 1.5752 -0.2521 H 0 0 0 0 0 0 8.1018 5.8574 -0.1218 H 0 0 0 0 0 0 5.6259 6.0804 -0.0460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 M END > ZINC00648757 > -7.70863 > 0.000123823 > 1 > ZINC00648757-113 $$$$ ZINC00648775 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3578 -2.4767 0.8261 C 0 0 0 0 0 0 -0.8869 -2.0310 0.8212 C 0 0 0 0 0 0 -0.3831 -1.7661 -0.5216 N 0 0 0 0 0 0 -0.1443 -0.5807 -1.1289 C 0 0 0 0 0 0 0.3656 -0.7198 -2.3563 N 0 0 0 0 0 0 0.4677 -2.0725 -2.5746 N 0 0 0 0 0 0 0.0221 -2.6478 -1.4584 C 0 0 0 0 0 0 -0.0380 -4.3923 -1.1926 S 0 0 0 0 0 0 0.7249 -4.9539 -2.7573 C 0 0 0 0 0 0 0.8580 -6.4708 -2.8943 C 0 0 0 0 0 0 1.5347 -6.9304 -3.8097 O 0 0 0 0 0 0 0.2133 -7.2119 -1.9768 N 0 0 0 0 0 0 0.1492 -8.6243 -1.8151 C 0 0 0 0 0 0 0.4434 -9.5351 -2.8600 C 0 0 0 0 0 0 0.3435 -10.9229 -2.6479 C 0 0 0 0 0 0 -0.0569 -11.4159 -1.3938 C 0 0 0 0 0 0 -0.3622 -10.5210 -0.3521 C 0 0 0 0 0 0 -0.2649 -9.1282 -0.5562 C 0 0 0 0 0 0 -0.6015 -8.1888 0.5904 C 0 0 0 0 0 0 0.7042 -12.0225 -3.9272 Cl 0 0 0 0 0 0 -0.3776 0.7334 -0.5381 C 0 0 0 0 0 0 0.6936 1.6428 -0.4129 C 0 0 0 0 0 0 0.4843 2.9108 0.1637 C 0 0 0 0 0 0 -0.7983 3.2787 0.6114 C 0 0 0 0 0 0 -1.8749 2.3791 0.4796 C 0 0 0 0 0 0 -1.6640 1.1100 -0.0955 C 0 0 0 0 0 0 -0.9873 4.5082 1.1672 O 0 0 0 0 0 0 -2.4961 -3.4067 0.2742 H 0 0 0 0 0 0 -2.7050 -2.6478 1.8455 H 0 0 0 0 0 0 -3.0098 -1.7274 0.3785 H 0 0 0 0 0 0 -0.2613 -2.7985 1.2784 H 0 0 0 0 0 0 -0.7615 -1.1379 1.4338 H 0 0 0 0 0 0 0.1357 -4.5887 -3.5992 H 0 0 0 0 0 0 1.7190 -4.5144 -2.8493 H 0 0 0 0 0 0 -0.2354 -6.6618 -1.2597 H 0 0 0 0 0 0 0.7412 -9.1945 -3.8398 H 0 0 0 0 0 0 -0.1325 -12.4817 -1.2351 H 0 0 0 0 0 0 -0.6718 -10.9142 0.6053 H 0 0 0 0 0 0 -1.4548 -7.5610 0.3324 H 0 0 0 0 0 0 -0.8545 -8.7404 1.4962 H 0 0 0 0 0 0 0.2491 -7.5460 0.8201 H 0 0 0 0 0 0 1.6780 1.3663 -0.7630 H 0 0 0 0 0 0 1.3080 3.6038 0.2584 H 0 0 0 0 0 0 -2.8657 2.6522 0.8118 H 0 0 0 0 0 0 -2.4943 0.4300 -0.2070 H 0 0 0 0 0 0 -1.8838 4.6948 1.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00648775 > 0.0540705 > 0.000113079 > 1 > ZINC00648775-114 $$$$ ZINC00649397 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.1432 3.7086 8.2143 C 0 0 0 0 0 0 -3.2087 4.3660 7.2048 C 0 0 0 0 0 0 -2.6881 5.4421 7.4944 O 0 0 0 0 0 0 -2.9744 3.6620 5.9109 C 0 0 0 0 0 0 -2.1027 4.2374 4.9600 C 0 0 0 0 0 0 -1.8586 3.5986 3.7290 C 0 0 0 0 0 0 -2.4762 2.3682 3.4238 C 0 0 0 0 0 0 -3.3585 1.7933 4.3690 C 0 0 0 0 0 0 -3.6019 2.4328 5.6005 C 0 0 0 0 0 0 -2.1870 1.7950 2.1557 N 0 0 0 0 0 0 -2.4161 0.5541 1.6908 C 0 0 0 0 0 0 -2.9473 -0.3457 2.3362 O 0 0 0 0 0 0 -1.9686 0.2690 0.2567 C 0 0 0 0 0 0 -0.9417 1.5775 -0.5026 S 0 0 0 0 0 0 -0.6455 0.8272 -2.0723 C 0 0 0 0 0 0 -1.1908 -0.3193 -2.4760 N 0 0 0 0 0 0 -0.6952 -0.5362 -3.7393 N 0 0 0 0 0 0 0.1201 0.4906 -4.0000 C 0 0 0 0 0 0 0.1704 1.3861 -2.9874 N 0 0 0 0 0 0 0.9037 2.6392 -2.8972 C 0 0 0 0 0 0 0.8483 0.5942 -5.2633 C 0 0 0 0 0 0 0.1653 0.3977 -6.4833 C 0 0 0 0 0 0 0.8540 0.4970 -7.7088 C 0 0 0 0 0 0 2.2311 0.7894 -7.7212 C 0 0 0 0 0 0 2.9201 0.9787 -6.5080 C 0 0 0 0 0 0 2.2319 0.8794 -5.2820 C 0 0 0 0 0 0 3.0743 0.9132 -9.2199 Cl 0 0 0 0 0 0 -3.7664 2.7259 8.4962 H 0 0 0 0 0 0 -4.2132 4.3206 9.1133 H 0 0 0 0 0 0 -5.1421 3.6013 7.7929 H 0 0 0 0 0 0 -1.6139 5.1782 5.1742 H 0 0 0 0 0 0 -1.1856 4.0647 3.0240 H 0 0 0 0 0 0 -3.8684 0.8623 4.1722 H 0 0 0 0 0 0 -4.2799 1.9584 6.2941 H 0 0 0 0 0 0 -1.6898 2.3825 1.5023 H 0 0 0 0 0 0 -2.8605 0.1114 -0.3507 H 0 0 0 0 0 0 -1.4118 -0.6690 0.2543 H 0 0 0 0 0 0 1.8535 2.4721 -2.3892 H 0 0 0 0 0 0 1.0905 3.0442 -3.8917 H 0 0 0 0 0 0 0.3255 3.3754 -2.3385 H 0 0 0 0 0 0 -0.8908 0.1664 -6.4765 H 0 0 0 0 0 0 0.3276 0.3459 -8.6401 H 0 0 0 0 0 0 3.9785 1.1953 -6.5210 H 0 0 0 0 0 0 2.7713 1.0129 -4.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00649397 > 2.60065 > 0.000153975 > 1 > ZINC00649397-115 $$$$ ZINC00649733 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3141 1.4091 2.6041 C 0 0 0 0 0 0 -0.5876 0.4694 1.7938 C 0 0 0 0 0 0 -1.6090 1.2255 0.9542 C 0 0 0 0 0 0 -2.9057 1.4115 1.4758 C 0 0 0 0 0 0 -3.8813 2.0968 0.7314 C 0 0 0 0 0 0 -3.5622 2.6135 -0.5364 C 0 0 0 0 0 0 -2.2685 2.4474 -1.0724 C 0 0 0 0 0 0 -1.2901 1.7290 -0.3336 C 0 0 0 0 0 0 0.0343 1.5684 -0.8114 N 0 0 0 0 0 0 0.4233 0.8461 -1.8735 C 0 0 0 0 0 0 -0.3515 0.3410 -2.6817 O 0 0 0 0 0 0 1.9275 0.6845 -2.0777 C 0 0 0 0 0 0 2.9201 0.9235 -0.5652 S 0 0 0 0 0 0 4.5047 0.6077 -1.2526 C 0 0 0 0 0 0 4.8380 0.3692 -2.5214 N 0 0 0 0 0 0 6.2013 0.1946 -2.5182 N 0 0 0 0 0 0 6.5971 0.3413 -1.2457 C 0 0 0 0 0 0 5.5603 0.6064 -0.4031 O 0 0 0 0 0 0 7.9566 0.2524 -0.6961 C 0 0 0 0 0 0 8.1505 0.4378 0.6942 C 0 0 0 0 0 0 9.4364 0.3615 1.2629 C 0 0 0 0 0 0 10.5494 0.0980 0.4456 C 0 0 0 0 0 0 10.3736 -0.0885 -0.9373 C 0 0 0 0 0 0 9.0905 -0.0140 -1.5145 C 0 0 0 0 0 0 9.0023 -0.2069 -2.8660 O 0 0 0 0 0 0 -1.9640 3.0659 -2.4269 C 0 0 0 0 0 0 0.8805 2.0779 1.9564 H 0 0 0 0 0 0 -0.2752 2.0249 3.2843 H 0 0 0 0 0 0 1.0279 0.8423 3.2021 H 0 0 0 0 0 0 -1.1131 -0.2034 2.4727 H 0 0 0 0 0 0 0.0139 -0.1782 1.1549 H 0 0 0 0 0 0 -3.1598 1.0255 2.4522 H 0 0 0 0 0 0 -4.8743 2.2316 1.1351 H 0 0 0 0 0 0 -4.3173 3.1472 -1.0948 H 0 0 0 0 0 0 0.7754 1.8173 -0.1740 H 0 0 0 0 0 0 2.1151 -0.3146 -2.4733 H 0 0 0 0 0 0 2.2483 1.3951 -2.8399 H 0 0 0 0 0 0 7.3100 0.6413 1.3416 H 0 0 0 0 0 0 9.5689 0.5052 2.3261 H 0 0 0 0 0 0 11.5386 0.0383 0.8763 H 0 0 0 0 0 0 11.2308 -0.2911 -1.5635 H 0 0 0 0 0 0 8.1148 -0.1504 -3.2054 H 0 0 0 0 0 0 -2.0353 2.3107 -3.2098 H 0 0 0 0 0 0 -2.6691 3.8626 -2.6635 H 0 0 0 0 0 0 -0.9632 3.4963 -2.4490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00649733 > 0.519959 > 0.000161852 > 1 > ZINC00649733-116 $$$$ ZINC00650590 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6300 0.5261 -0.1780 C 0 0 0 0 0 0 -1.0167 1.0838 1.0694 O 0 0 0 0 0 0 -0.2970 0.7380 2.1949 C 0 0 0 0 0 0 0.8047 -0.1527 2.1793 C 0 0 0 0 0 0 1.4922 -0.4631 3.3679 C 0 0 0 0 0 0 1.0999 0.1004 4.6000 C 0 0 0 0 0 0 -0.0036 0.9837 4.6140 C 0 0 0 0 0 0 -0.6928 1.3099 3.4256 C 0 0 0 0 0 0 -1.8742 2.2686 3.4644 C 0 0 0 0 0 0 -2.0319 2.9009 4.7307 O 0 0 0 0 0 0 -3.0608 3.8005 4.8936 C 0 0 0 0 0 0 -4.0004 4.1327 3.8851 C 0 0 0 0 0 0 -5.0220 5.0674 4.1462 C 0 0 0 0 0 0 -5.1166 5.6777 5.4099 C 0 0 0 0 0 0 -4.1888 5.3537 6.4156 C 0 0 0 0 0 0 -3.1674 4.4195 6.1556 C 0 0 0 0 0 0 -6.0990 6.5751 5.6569 F 0 0 0 0 0 0 1.8890 -0.2693 5.8640 C 0 0 1 0 0 0 1.8487 -1.3529 5.9859 H 0 0 0 0 0 0 3.2903 0.1221 5.7199 N 0 0 0 0 0 0 3.6988 1.3754 6.0167 C 0 0 0 0 0 0 4.8898 1.8869 5.4634 C 0 0 0 0 0 0 5.2993 3.2001 5.7673 C 0 0 0 0 0 0 4.5237 4.0042 6.6254 C 0 0 0 0 0 0 3.3361 3.4950 7.1871 C 0 0 0 0 0 0 2.9188 2.1803 6.8884 C 0 0 0 0 0 0 1.6677 1.6095 7.4973 C 0 0 0 0 0 0 0.9567 2.2266 8.2972 O 0 0 0 0 0 0 1.4229 0.3452 7.1146 N 0 0 0 0 0 0 0.2034 -0.1781 7.6011 O 0 0 0 0 0 0 -0.7116 -0.5616 -0.1711 H 0 0 0 0 0 0 0.3883 0.8123 -0.4444 H 0 0 0 0 0 0 -1.2915 0.9003 -0.9592 H 0 0 0 0 0 0 1.1455 -0.6138 1.2655 H 0 0 0 0 0 0 2.3299 -1.1437 3.3315 H 0 0 0 0 0 0 -0.3368 1.4244 5.5400 H 0 0 0 0 0 0 -1.7236 3.0272 2.6945 H 0 0 0 0 0 0 -2.7733 1.7037 3.2135 H 0 0 0 0 0 0 -3.9604 3.6856 2.9038 H 0 0 0 0 0 0 -5.7369 5.3197 3.3775 H 0 0 0 0 0 0 -4.2624 5.8230 7.3851 H 0 0 0 0 0 0 -2.4560 4.1739 6.9308 H 0 0 0 0 0 0 3.8172 -0.3789 5.0211 H 0 0 0 0 0 0 5.4933 1.2830 4.8019 H 0 0 0 0 0 0 6.2108 3.5919 5.3400 H 0 0 0 0 0 0 4.8406 5.0114 6.8567 H 0 0 0 0 0 0 2.7454 4.1106 7.8512 H 0 0 0 0 0 0 -0.1486 0.5760 8.0640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 M END > ZINC00650590 > 18_S_29_20_6_19 > 23.6879 > 7.8798e-05 > 1 > 18_S_29_20_6_19 > 18_S_29_20_6_19 > ZINC00650590-117 $$$$ ZINC00651893 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.3359 -0.5537 -0.5898 C 0 0 0 0 0 0 -2.5688 -1.2543 0.5390 C 0 0 0 0 0 0 -1.1992 -1.5935 0.1425 N 0 0 0 0 0 0 -0.9701 -2.8594 -0.3960 C 0 0 0 0 0 0 0.2324 -3.3326 -0.8051 C 0 0 0 0 0 0 1.4194 -2.4363 -0.6731 C 0 0 0 0 0 0 2.5680 -2.7544 -0.9890 O 0 0 0 0 0 0 1.1410 -1.0833 -0.1106 C 0 0 0 0 0 0 -0.1682 -0.7127 0.2772 C 0 0 0 0 0 0 -0.4459 0.5078 0.7893 N 0 0 0 0 0 0 0.5514 1.4009 0.9310 C 0 0 0 0 0 0 1.8811 1.1231 0.5760 C 0 0 0 0 0 0 2.1796 -0.1442 0.0445 C 0 0 0 0 0 0 0.1658 2.7439 1.5106 C 0 0 0 0 0 0 0.3749 -4.7094 -1.3787 C 0 0 0 0 0 0 1.4072 -5.1902 -1.8453 O 0 0 0 0 0 0 -0.7794 -5.4100 -1.3330 O 0 0 0 0 0 0 -0.8349 -6.7233 -1.8874 C 0 0 0 0 0 0 -2.2188 -7.3278 -1.6388 C 0 0 0 0 0 0 -2.6405 -8.2000 -2.3940 O 0 0 0 0 0 0 -2.8907 -6.8439 -0.5779 N 0 0 0 0 0 0 -4.1813 -7.1710 -0.0815 C 0 0 0 0 0 0 -4.7463 -6.2907 0.8670 C 0 0 0 0 0 0 -6.0174 -6.5502 1.4153 C 0 0 0 0 0 0 -6.7331 -7.6964 1.0247 C 0 0 0 0 0 0 -6.1755 -8.5849 0.0879 C 0 0 0 0 0 0 -4.9044 -8.3283 -0.4624 C 0 0 0 0 0 0 -8.4490 -8.0449 1.7669 Br 0 0 0 0 0 0 -4.3532 -0.3168 -0.2785 H 0 0 0 0 0 0 -2.8507 0.3814 -0.8717 H 0 0 0 0 0 0 -3.3956 -1.1822 -1.4784 H 0 0 0 0 0 0 -3.1028 -2.1567 0.8374 H 0 0 0 0 0 0 -2.5610 -0.6226 1.4288 H 0 0 0 0 0 0 -1.8700 -3.4495 -0.4810 H 0 0 0 0 0 0 2.6607 1.8602 0.7052 H 0 0 0 0 0 0 3.1947 -0.3846 -0.2384 H 0 0 0 0 0 0 0.2829 2.7312 2.5940 H 0 0 0 0 0 0 0.7936 3.5363 1.1032 H 0 0 0 0 0 0 -0.8728 2.9831 1.2799 H 0 0 0 0 0 0 -0.6414 -6.6906 -2.9612 H 0 0 0 0 0 0 -0.0843 -7.3716 -1.4314 H 0 0 0 0 0 0 -2.4049 -6.0945 -0.1098 H 0 0 0 0 0 0 -4.2142 -5.4050 1.1815 H 0 0 0 0 0 0 -6.4475 -5.8720 2.1374 H 0 0 0 0 0 0 -6.7236 -9.4673 -0.2079 H 0 0 0 0 0 0 -4.5070 -9.0402 -1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00651893 > -27.0318 > 0.000111858 > 1 > ZINC00651893-118 $$$$ ZINC00653495 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.7135 5.4468 3.5755 C 0 0 0 0 0 0 0.2061 4.3847 2.6221 C 0 0 0 0 0 0 0.6755 4.3488 1.2912 C 0 0 0 0 0 0 0.1992 3.3655 0.4010 C 0 0 0 0 0 0 -0.7472 2.4230 0.8464 C 0 0 0 0 0 0 -1.2222 2.4538 2.1717 C 0 0 0 0 0 0 -0.7445 3.4375 3.0606 C 0 0 0 0 0 0 -1.3275 1.1538 -0.2759 S 0 0 0 0 0 0 -1.1794 1.6170 -1.6627 O 0 0 0 0 0 0 -2.5973 0.5986 0.2137 O 0 0 0 0 0 0 -0.1872 -0.1275 -0.1145 N 0 0 0 0 0 0 0.2852 -0.6418 1.0312 C 0 0 0 0 0 0 1.2569 0.0477 1.7846 C 0 0 0 0 0 0 1.7510 -0.5047 2.9811 C 0 0 0 0 0 0 1.2945 -1.7611 3.4316 C 0 0 0 0 0 0 0.3176 -2.4498 2.6733 C 0 0 0 0 0 0 -0.1762 -1.8957 1.4770 C 0 0 0 0 0 0 1.8201 -2.2485 4.6582 N 0 0 0 0 0 0 1.8345 -3.5072 5.1309 C 0 0 0 0 0 0 1.4991 -4.4940 4.4807 O 0 0 0 0 0 0 2.4218 -3.6479 6.4961 C 0 0 1 0 0 0 3.4245 -4.0698 6.5207 H 0 0 0 0 0 0 2.0797 -2.6252 7.5638 C 0 0 0 0 0 0 1.5127 -4.0226 7.6608 C 0 0 1 0 0 0 1.9318 -4.6921 8.4095 H 0 0 0 0 0 0 0.0305 -4.2509 7.5491 C 0 0 0 0 0 0 -0.8819 -3.3824 8.1877 C 0 0 0 0 0 0 -2.2697 -3.6029 8.0874 C 0 0 0 0 0 0 -2.7582 -4.6981 7.3513 C 0 0 0 0 0 0 -1.8568 -5.5745 6.7199 C 0 0 0 0 0 0 -0.4698 -5.3537 6.8238 C 0 0 0 0 0 0 -4.4573 -4.9664 7.2272 Cl 0 0 0 0 0 0 0.0901 6.3390 3.5104 H 0 0 0 0 0 0 0.6942 5.0895 4.6056 H 0 0 0 0 0 0 1.7398 5.7274 3.3368 H 0 0 0 0 0 0 1.3985 5.0745 0.9464 H 0 0 0 0 0 0 0.5513 3.3253 -0.6199 H 0 0 0 0 0 0 -1.9464 1.7201 2.4958 H 0 0 0 0 0 0 -1.1132 3.4616 4.0762 H 0 0 0 0 0 0 -0.4272 -0.8334 -0.7912 H 0 0 0 0 0 0 1.6344 1.0024 1.4485 H 0 0 0 0 0 0 2.4930 0.0446 3.5414 H 0 0 0 0 0 0 -0.0758 -3.4026 2.9958 H 0 0 0 0 0 0 -0.9255 -2.4375 0.9178 H 0 0 0 0 0 0 2.2504 -1.5632 5.2568 H 0 0 0 0 0 0 2.8815 -2.3487 8.2450 H 0 0 0 0 0 0 1.3913 -1.8206 7.3111 H 0 0 0 0 0 0 -0.5217 -2.5412 8.7615 H 0 0 0 0 0 0 -2.9625 -2.9336 8.5756 H 0 0 0 0 0 0 -2.2295 -6.4150 6.1531 H 0 0 0 0 0 0 0.2135 -6.0290 6.3276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00653495 > 21_S_19_24_23_22 > 24_R_26_21_23_25 > -2.81416 > 8.3214e-05 > 1 > 21_S_19_24_23_22 > 24_R_26_21_23_25 > 21_S_19_24_23_22 > 24_R_26_21_23_25 > ZINC00653495-119 $$$$ ZINC00655145 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.0210 -3.8311 -2.2473 C 0 0 0 0 0 0 -3.9539 -4.0347 -1.3342 O 0 0 0 0 0 0 -3.0669 -2.9986 -1.1242 C 0 0 0 0 0 0 -3.0816 -1.7936 -1.8689 C 0 0 0 0 0 0 -2.1486 -0.7761 -1.6013 C 0 0 0 0 0 0 -1.1976 -0.9299 -0.5743 C 0 0 0 0 0 0 -1.1715 -2.1354 0.1568 C 0 0 0 0 0 0 -2.0970 -3.1752 -0.1105 C 0 0 0 0 0 0 -2.1176 -4.3724 0.5760 O 0 0 0 0 0 0 -1.1265 -4.6000 1.5657 C 0 0 0 0 0 0 -0.2344 0.1338 -0.2626 C 0 0 0 0 0 0 -0.4260 1.5372 -0.0121 C 0 0 0 0 0 0 0.8397 2.0034 0.2188 C 0 0 0 0 0 0 1.6939 0.9341 0.1166 N 0 0 0 0 0 0 2.6986 0.9614 0.2377 H 0 0 0 0 0 0 1.0481 -0.2079 -0.1681 N 0 0 0 0 0 0 -1.6365 2.3665 0.0322 C 0 0 0 0 0 0 -2.8011 1.9013 -0.2358 N 0 0 0 0 0 0 -3.8521 2.7506 -0.1605 N 0 0 0 0 0 0 -5.1015 2.4373 -0.5323 C 0 0 0 0 0 0 -5.4265 1.3534 -1.0152 O 0 0 0 0 0 0 -6.0998 3.5049 -0.3376 C 0 0 0 0 0 0 -7.4465 3.5182 -0.5981 C 0 0 0 0 0 0 -7.9288 4.8044 -0.2223 C 0 0 0 0 0 0 -6.8287 5.4647 0.2358 C 0 0 0 0 0 0 -5.7039 4.7083 0.1803 O 0 0 0 0 0 0 -6.8239 7.2502 0.8885 Br 0 0 0 0 0 0 -4.6529 -3.6915 -3.2644 H 0 0 0 0 0 0 -5.6649 -4.7104 -2.2483 H 0 0 0 0 0 0 -5.6333 -2.9744 -1.9620 H 0 0 0 0 0 0 -3.8033 -1.6190 -2.6511 H 0 0 0 0 0 0 -2.1778 0.1354 -2.1796 H 0 0 0 0 0 0 -0.4231 -2.2334 0.9274 H 0 0 0 0 0 0 -1.2059 -3.8804 2.3815 H 0 0 0 0 0 0 -1.2649 -5.5945 1.9896 H 0 0 0 0 0 0 -0.1223 -4.5593 1.1417 H 0 0 0 0 0 0 1.1972 2.9962 0.4509 H 0 0 0 0 0 0 -1.5150 3.4164 0.3029 H 0 0 0 0 0 0 -3.6730 3.6745 0.2022 H 0 0 0 0 0 0 -8.0052 2.6899 -1.0108 H 0 0 0 0 0 0 -8.9351 5.1927 -0.2780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END > ZINC00655145 > 22.2771 > 5.69374e-05 > 1 > ZINC00655145-120 $$$$ ZINC00655145 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.9373 -3.9107 -2.3647 C 0 0 0 0 0 0 -3.8975 -4.0774 -1.4128 O 0 0 0 0 0 0 -3.0397 -3.0206 -1.1896 C 0 0 0 0 0 0 -3.0435 -1.8334 -1.9617 C 0 0 0 0 0 0 -2.1386 -0.7951 -1.6795 C 0 0 0 0 0 0 -1.2232 -0.9104 -0.6162 C 0 0 0 0 0 0 -1.2141 -2.0953 0.1484 C 0 0 0 0 0 0 -2.1148 -3.1542 -0.1288 C 0 0 0 0 0 0 -2.1496 -4.3330 0.5880 O 0 0 0 0 0 0 -1.3041 -4.4655 1.7201 C 0 0 0 0 0 0 -0.2826 0.1644 -0.3120 C 0 0 0 0 0 0 -0.4310 1.5052 -0.0457 C 0 0 0 0 0 0 0.9082 1.9461 0.1741 C 0 0 0 0 0 0 1.8055 0.9803 0.0530 N 0 0 0 0 0 0 1.4848 -1.0091 -0.4148 H 0 0 0 0 0 0 1.0661 -0.1038 -0.2443 N 0 0 0 0 0 0 -1.6329 2.3419 0.0333 C 0 0 0 0 0 0 -2.8003 1.8834 -0.2376 N 0 0 0 0 0 0 -3.8499 2.7310 -0.1361 N 0 0 0 0 0 0 -5.1044 2.4190 -0.4910 C 0 0 0 0 0 0 -5.4346 1.3361 -0.9737 O 0 0 0 0 0 0 -6.1015 3.4837 -0.2757 C 0 0 0 0 0 0 -7.4515 3.4969 -0.5191 C 0 0 0 0 0 0 -7.9306 4.7795 -0.1274 C 0 0 0 0 0 0 -6.8258 5.4379 0.3219 C 0 0 0 0 0 0 -5.7009 4.6836 0.2463 O 0 0 0 0 0 0 -6.8159 7.2182 0.9885 Br 0 0 0 0 0 0 -4.5383 -3.7850 -3.3719 H 0 0 0 0 0 0 -5.5659 -4.8010 -2.3688 H 0 0 0 0 0 0 -5.5733 -3.0595 -2.1173 H 0 0 0 0 0 0 -3.7362 -1.6887 -2.7759 H 0 0 0 0 0 0 -2.1625 0.1058 -2.2753 H 0 0 0 0 0 0 -0.5080 -2.1656 0.9604 H 0 0 0 0 0 0 -1.5069 -3.6926 2.4627 H 0 0 0 0 0 0 -1.4865 -5.4308 2.1921 H 0 0 0 0 0 0 -0.2513 -4.4314 1.4375 H 0 0 0 0 0 0 1.2544 2.9400 0.4195 H 0 0 0 0 0 0 -1.5022 3.3841 0.3291 H 0 0 0 0 0 0 -3.6643 3.6522 0.2310 H 0 0 0 0 0 0 -8.0144 2.6712 -0.9310 H 0 0 0 0 0 0 -8.9381 5.1670 -0.1674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END > ZINC00655145 > 19.5 > 0.000111724 > 1 > ZINC00655145-121 $$$$ ZINC00655965 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2295 3.9681 1.3131 C 0 0 0 0 0 0 1.4708 3.5728 0.0375 C 0 0 0 0 0 0 2.1131 4.1811 -1.2180 C 0 0 0 0 0 0 1.3325 2.0613 -0.0839 C 0 0 0 0 0 0 0.0530 1.4674 -0.0908 C 0 0 0 0 0 0 -0.0819 0.0701 -0.2059 C 0 0 0 0 0 0 1.0589 -0.7551 -0.3041 C 0 0 0 0 0 0 2.3408 -0.1566 -0.3153 C 0 0 0 0 0 0 2.4751 1.2410 -0.2009 C 0 0 0 0 0 0 0.8944 -2.2421 -0.4351 C 0 0 0 0 0 0 -0.0794 -2.7139 -1.0186 O 0 0 0 0 0 0 1.8329 -2.9600 0.2049 N 0 0 0 0 0 0 2.0067 -4.3686 0.2793 C 0 0 0 0 0 0 2.8983 -4.8552 1.2617 C 0 0 0 0 0 0 3.1385 -6.2378 1.3878 C 0 0 0 0 0 0 2.4909 -7.1395 0.5230 C 0 0 0 0 0 0 1.6050 -6.6706 -0.4636 C 0 0 0 0 0 0 1.3654 -5.2877 -0.5898 C 0 0 0 0 0 0 2.7956 -8.9002 0.6660 S 0 0 0 0 0 0 3.6615 -9.1749 1.8223 O 0 0 0 0 0 0 1.5298 -9.6237 0.4788 O 0 0 0 0 0 0 3.7252 -9.3018 -0.7229 N 0 0 0 0 0 0 4.9311 -8.7090 -1.0528 C 0 0 0 0 0 0 5.3584 -7.5059 -0.6625 N 0 0 0 0 0 0 6.6152 -7.1892 -1.1826 C 0 0 0 0 0 0 7.1304 -8.1689 -1.9926 C 0 0 0 0 0 0 6.0531 -9.5319 -2.1273 S 0 0 0 0 0 0 3.2538 3.5953 1.3068 H 0 0 0 0 0 0 2.2732 5.0518 1.4240 H 0 0 0 0 0 0 1.7359 3.5670 2.1989 H 0 0 0 0 0 0 0.4668 3.9921 0.1190 H 0 0 0 0 0 0 1.5375 3.9295 -2.1095 H 0 0 0 0 0 0 2.1554 5.2684 -1.1505 H 0 0 0 0 0 0 3.1304 3.8195 -1.3680 H 0 0 0 0 0 0 -0.8344 2.0787 -0.0125 H 0 0 0 0 0 0 -1.0681 -0.3735 -0.2177 H 0 0 0 0 0 0 3.2308 -0.7585 -0.4271 H 0 0 0 0 0 0 3.4604 1.6838 -0.2115 H 0 0 0 0 0 0 2.4809 -2.4010 0.7347 H 0 0 0 0 0 0 3.4057 -4.1759 1.9310 H 0 0 0 0 0 0 3.8225 -6.6144 2.1344 H 0 0 0 0 0 0 1.1172 -7.3770 -1.1192 H 0 0 0 0 0 0 0.6897 -4.9592 -1.3655 H 0 0 0 0 0 0 3.5743 -10.2353 -1.0628 H 0 0 0 0 0 0 7.0674 -6.2419 -0.9253 H 0 0 0 0 0 0 8.0748 -8.1718 -2.5154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC00655965 > -26.7622 > 0.000103154 > 1 > ZINC00655965-122 $$$$ ZINC00656523 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2153 0.6675 -0.7828 C 0 0 0 0 0 0 2.2130 1.2455 -1.6054 O 0 0 0 0 0 0 1.0703 1.7319 -1.0046 C 0 0 0 0 0 0 0.8335 1.6852 0.3916 C 0 0 0 0 0 0 -0.3585 2.1991 0.9374 C 0 0 0 0 0 0 -1.3440 2.7683 0.0974 C 0 0 0 0 0 0 -1.1039 2.8242 -1.2903 C 0 0 0 0 0 0 0.0868 2.3094 -1.8376 C 0 0 0 0 0 0 0.3278 2.3930 -3.5463 Cl 0 0 0 0 0 0 -2.5717 3.3146 0.5612 N 0 0 0 0 0 0 -3.1651 3.2237 1.7636 C 0 0 0 0 0 0 -2.6987 2.6245 2.7289 O 0 0 0 0 0 0 -4.5253 3.9100 1.9036 C 0 0 0 0 0 0 -5.4733 3.6376 0.8249 N 0 0 0 0 0 0 -6.2453 2.5351 0.9098 C 0 0 0 0 0 0 -5.7300 1.3057 0.4457 C 0 0 0 0 0 0 -6.5054 0.1344 0.5148 C 0 0 0 0 0 0 -7.8045 0.1813 1.0516 C 0 0 0 0 0 0 -8.3305 1.3996 1.5265 C 0 0 0 0 0 0 -7.5524 2.5859 1.4633 C 0 0 0 0 0 0 -8.1047 3.7942 1.9537 C 0 0 0 0 0 0 -9.4060 3.8216 2.4905 C 0 0 0 0 0 0 -10.1706 2.6420 2.5462 C 0 0 0 0 0 0 -9.6334 1.4331 2.0659 C 0 0 0 0 0 0 -5.5298 4.7883 -0.4614 S 0 0 0 0 0 0 -5.8993 6.0629 0.1639 O 0 0 0 0 0 0 -4.2555 4.6298 -1.1742 O 0 0 0 0 0 0 -6.8874 4.2272 -1.5337 C 0 0 0 0 0 0 2.8384 -0.2051 -0.2477 H 0 0 0 0 0 0 4.0453 0.3370 -1.4073 H 0 0 0 0 0 0 3.6097 1.3899 -0.0669 H 0 0 0 0 0 0 1.5533 1.2596 1.0731 H 0 0 0 0 0 0 -0.4866 2.1476 2.0079 H 0 0 0 0 0 0 -1.8355 3.2623 -1.9540 H 0 0 0 0 0 0 -3.1189 3.8164 -0.1361 H 0 0 0 0 0 0 -4.9681 3.6173 2.8569 H 0 0 0 0 0 0 -4.3520 4.9842 1.9784 H 0 0 0 0 0 0 -4.7326 1.2543 0.0325 H 0 0 0 0 0 0 -6.1009 -0.8019 0.1582 H 0 0 0 0 0 0 -8.3925 -0.7241 1.1020 H 0 0 0 0 0 0 -7.5375 4.7135 1.9247 H 0 0 0 0 0 0 -9.8161 4.7498 2.8622 H 0 0 0 0 0 0 -11.1684 2.6634 2.9605 H 0 0 0 0 0 0 -10.2269 0.5316 2.1163 H 0 0 0 0 0 0 -7.8188 4.2428 -0.9714 H 0 0 0 0 0 0 -6.9603 4.9108 -2.3768 H 0 0 0 0 0 0 -6.6752 3.2222 -1.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00656523 > -54.6397 > 0.000109037 > 1 > ZINC00656523-123 $$$$ ZINC00656755 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.2333 8.2549 -0.8021 C 0 0 0 0 0 0 2.0877 6.8111 -0.3496 C 0 0 0 0 0 0 3.2608 6.0843 -0.0625 C 0 0 0 0 0 0 3.1880 4.7413 0.3398 C 0 0 0 0 0 0 1.9391 4.1031 0.4454 C 0 0 0 0 0 0 1.8883 2.7486 0.8358 C 0 0 0 0 0 0 0.6522 2.0853 0.9358 C 0 0 0 0 0 0 -0.5363 2.7757 0.6401 C 0 0 0 0 0 0 -0.4901 4.1287 0.2530 C 0 0 0 0 0 0 0.7454 4.8168 0.1570 C 0 0 0 0 0 0 0.8156 6.1873 -0.2239 C 0 0 0 0 0 0 -0.4666 6.9776 -0.4855 C 0 0 0 0 0 0 -1.0629 6.6051 -1.7197 O 0 0 0 0 0 0 -2.2806 7.1547 -2.0630 C 0 0 0 0 0 0 -2.9399 8.1476 -1.2974 C 0 0 0 0 0 0 -4.1826 8.6607 -1.7096 C 0 0 0 0 0 0 -4.7964 8.1852 -2.8851 C 0 0 0 0 0 0 -4.1347 7.2098 -3.6565 C 0 0 0 0 0 0 -2.8810 6.6851 -3.2533 C 0 0 0 0 0 0 -2.1917 5.7232 -3.9629 O 0 0 0 0 0 0 -2.7755 5.2027 -5.1468 C 0 0 0 0 0 0 -6.0857 8.7162 -3.3588 C 0 0 0 0 0 0 -7.2735 8.8340 -2.7103 C 0 0 0 0 0 0 -7.5473 8.3099 -1.3556 C 0 0 0 0 0 0 -6.7544 7.6854 -0.6556 O 0 0 0 0 0 0 -8.7759 8.5354 -0.8603 N 0 0 0 0 0 0 -9.8073 9.1651 -1.4693 C 0 0 0 0 0 0 -11.2765 9.3767 -0.7393 S 0 0 0 0 0 0 -9.5484 9.6049 -2.7225 N 0 0 0 0 0 0 -8.3954 9.4930 -3.4019 C 0 0 0 0 0 0 -8.3356 9.9483 -4.5436 O 0 0 0 0 0 0 1.6858 8.4226 -1.7305 H 0 0 0 0 0 0 1.8537 8.9359 -0.0402 H 0 0 0 0 0 0 3.2764 8.5116 -0.9883 H 0 0 0 0 0 0 4.2300 6.5530 -0.1521 H 0 0 0 0 0 0 4.0978 4.2005 0.5553 H 0 0 0 0 0 0 2.7986 2.2104 1.0561 H 0 0 0 0 0 0 0.6167 1.0469 1.2312 H 0 0 0 0 0 0 -1.4872 2.2672 0.7041 H 0 0 0 0 0 0 -1.4233 4.6167 0.0166 H 0 0 0 0 0 0 -1.1552 6.7985 0.3413 H 0 0 0 0 0 0 -0.2791 8.0496 -0.4810 H 0 0 0 0 0 0 -2.5139 8.5359 -0.3860 H 0 0 0 0 0 0 -4.6646 9.4191 -1.1106 H 0 0 0 0 0 0 -4.6128 6.8695 -4.5615 H 0 0 0 0 0 0 -2.1127 4.4487 -5.5710 H 0 0 0 0 0 0 -3.7327 4.7216 -4.9413 H 0 0 0 0 0 0 -2.9131 5.9807 -5.8988 H 0 0 0 0 0 0 -6.0200 9.1292 -4.3566 H 0 0 0 0 0 0 -8.9471 8.1815 0.0693 H 0 0 0 0 0 0 -10.3042 10.0691 -3.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 M END > ZINC00656755 > -6.0864 > 8.62882e-05 > 1 > ZINC00656755-124 $$$$ ZINC00658099 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.1449 1.0977 -1.5937 C 0 0 0 0 0 0 -0.7645 -0.3676 -1.3771 C 0 0 0 0 0 0 -1.8607 -1.1713 -1.7844 O 0 0 0 0 0 0 -1.7174 -2.5433 -1.7752 C 0 0 0 0 0 0 -0.5940 -3.2168 -1.2330 C 0 0 0 0 0 0 -0.5266 -4.6264 -1.2290 C 0 0 0 0 0 0 -1.5873 -5.3719 -1.7901 C 0 0 0 0 0 0 -2.7065 -4.7137 -2.3306 C 0 0 0 0 0 0 -2.7672 -3.3061 -2.3382 C 0 0 0 0 0 0 -3.8768 -2.6855 -2.8532 O 0 0 0 0 0 0 -3.8119 -2.1094 -4.0778 C 0 0 0 0 0 0 -2.8292 -2.1782 -4.8216 O 0 0 0 0 0 0 -5.0674 -1.3915 -4.4468 C 0 0 0 0 0 0 -6.1724 -1.3101 -3.5645 C 0 0 0 0 0 0 -7.3429 -0.6242 -3.9444 C 0 0 0 0 0 0 -7.4252 -0.0089 -5.2091 C 0 0 0 0 0 0 -6.3314 -0.0853 -6.0937 C 0 0 0 0 0 0 -5.1612 -0.7709 -5.7136 C 0 0 0 0 0 0 -8.6851 0.7256 -5.6181 C 0 0 0 0 0 0 0.6701 -5.2816 -0.6651 C 0 0 0 0 0 0 0.6827 -6.2874 0.1428 N 0 0 0 0 0 0 -0.4922 -6.7603 0.6499 N 0 0 0 0 0 0 -0.6226 -7.8555 1.4318 C 0 0 0 0 0 0 -2.0675 -8.4044 2.0022 S 0 0 0 0 0 0 0.5468 -8.4584 1.6960 N 0 0 0 0 0 0 -0.3332 1.7616 -1.2966 H 0 0 0 0 0 0 -1.3693 1.2900 -2.6433 H 0 0 0 0 0 0 -2.0268 1.3623 -1.0100 H 0 0 0 0 0 0 0.1244 -0.6059 -1.9636 H 0 0 0 0 0 0 -0.5384 -0.5371 -0.3234 H 0 0 0 0 0 0 0.2250 -2.6639 -0.7991 H 0 0 0 0 0 0 -1.5451 -6.4523 -1.8210 H 0 0 0 0 0 0 -3.5167 -5.2891 -2.7547 H 0 0 0 0 0 0 -6.1375 -1.7692 -2.5870 H 0 0 0 0 0 0 -8.1767 -0.5733 -3.2590 H 0 0 0 0 0 0 -6.3834 0.3804 -7.0674 H 0 0 0 0 0 0 -4.3300 -0.8194 -6.4035 H 0 0 0 0 0 0 -9.3748 0.0417 -6.1131 H 0 0 0 0 0 0 -9.1872 1.1516 -4.7490 H 0 0 0 0 0 0 -8.4553 1.5401 -6.3056 H 0 0 0 0 0 0 1.6342 -4.8640 -0.9576 H 0 0 0 0 0 0 -1.3293 -6.2432 0.4106 H 0 0 0 0 0 0 1.3837 -8.0526 1.3052 H 0 0 0 0 0 0 0.5525 -9.2845 2.2730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00658099 > -8.21996 > 9.44844e-05 > 1 > ZINC00658099-125 $$$$ ZINC00658100 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.1291 0.9285 -0.0260 C 0 0 0 0 0 0 -0.7598 1.5342 1.2286 C 0 0 0 0 0 0 -2.1147 1.1162 1.2852 O 0 0 0 0 0 0 -2.8584 1.4297 2.4040 C 0 0 0 0 0 0 -2.4267 2.3268 3.4131 C 0 0 0 0 0 0 -3.2483 2.6206 4.5234 C 0 0 0 0 0 0 -4.5209 2.0142 4.6199 C 0 0 0 0 0 0 -4.9590 1.1232 3.6234 C 0 0 0 0 0 0 -4.1272 0.8175 2.5284 C 0 0 0 0 0 0 -4.5830 -0.0385 1.5581 O 0 0 0 0 0 0 -4.1155 -1.3095 1.5153 C 0 0 0 0 0 0 -3.3570 -1.7949 2.3593 O 0 0 0 0 0 0 -4.6307 -2.0760 0.3427 C 0 0 0 0 0 0 -5.4795 -1.4860 -0.6257 C 0 0 0 0 0 0 -5.9476 -2.2383 -1.7209 C 0 0 0 0 0 0 -5.5732 -3.5889 -1.8653 C 0 0 0 0 0 0 -4.7299 -4.1844 -0.9067 C 0 0 0 0 0 0 -4.2618 -3.4320 0.1882 C 0 0 0 0 0 0 -6.0789 -4.3980 -3.0416 C 0 0 0 0 0 0 -2.7593 3.5572 5.5481 C 0 0 0 0 0 0 -3.4569 3.8757 6.5800 N 0 0 0 0 0 0 -2.8894 4.7549 7.4512 N 0 0 0 0 0 0 -3.4647 5.2071 8.5890 C 0 0 0 0 0 0 -2.7470 6.2784 9.6147 S 0 0 0 0 0 0 -4.6862 4.6951 8.8047 N 0 0 0 0 0 0 -0.1747 -0.1605 0.0032 H 0 0 0 0 0 0 0.9175 1.2185 -0.1178 H 0 0 0 0 0 0 -0.6503 1.2604 -0.9242 H 0 0 0 0 0 0 -0.2162 1.1953 2.1121 H 0 0 0 0 0 0 -0.6988 2.6224 1.1824 H 0 0 0 0 0 0 -1.4627 2.8066 3.3447 H 0 0 0 0 0 0 -5.1707 2.2269 5.4566 H 0 0 0 0 0 0 -5.9337 0.6644 3.7025 H 0 0 0 0 0 0 -5.7804 -0.4516 -0.5435 H 0 0 0 0 0 0 -6.5952 -1.7722 -2.4497 H 0 0 0 0 0 0 -4.4375 -5.2201 -1.0052 H 0 0 0 0 0 0 -3.6141 -3.9034 0.9144 H 0 0 0 0 0 0 -7.0209 -4.8837 -2.7863 H 0 0 0 0 0 0 -6.2446 -3.7606 -3.9106 H 0 0 0 0 0 0 -5.3597 -5.1679 -3.3224 H 0 0 0 0 0 0 -1.7653 3.9862 5.4075 H 0 0 0 0 0 0 -1.9642 5.0949 7.2226 H 0 0 0 0 0 0 -5.0491 4.0433 8.1263 H 0 0 0 0 0 0 -5.1938 4.9723 9.6300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00658100 > -12.7221 > 0.000104217 > 1 > ZINC00658100-126 $$$$ ZINC00659123 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.5064 -4.2449 1.3464 C 0 0 0 0 0 0 -4.9354 -2.8610 1.0689 C 0 0 0 0 0 0 -5.6981 -1.9017 1.0016 O 0 0 0 0 0 0 -3.5998 -2.7974 0.9318 N 0 0 0 0 0 0 -2.7727 -1.6718 0.6642 C 0 0 0 0 0 0 -1.3945 -1.8057 0.9307 C 0 0 0 0 0 0 -0.5086 -0.7425 0.6748 C 0 0 0 0 0 0 -0.9803 0.4723 0.1365 C 0 0 0 0 0 0 -2.3614 0.6077 -0.1392 C 0 0 0 0 0 0 -3.2479 -0.4558 0.1183 C 0 0 0 0 0 0 -0.0175 1.4928 -0.0850 N 0 0 0 0 0 0 -0.1323 2.6970 -0.6684 C 0 0 0 0 0 0 -1.1605 3.1661 -1.1531 O 0 0 0 0 0 0 1.1290 3.4609 -0.6980 C 0 0 0 0 0 0 1.4268 4.7030 -1.1863 C 0 0 0 0 0 0 2.8134 4.9161 -0.9371 C 0 0 0 0 0 0 3.2710 3.7880 -0.3137 C 0 0 0 0 0 0 2.2494 2.8985 -0.1637 O 0 0 0 0 0 0 4.6069 3.3610 0.2114 C 0 0 0 0 0 0 4.4482 2.0413 0.7152 O 0 0 0 0 0 0 5.5302 1.3982 1.2720 C 0 0 0 0 0 0 6.8251 1.9658 1.3748 C 0 0 0 0 0 0 7.8778 1.2352 1.9608 C 0 0 0 0 0 0 7.6504 -0.0653 2.4488 C 0 0 0 0 0 0 6.3673 -0.6352 2.3499 C 0 0 0 0 0 0 5.3134 0.0924 1.7648 C 0 0 0 0 0 0 3.5841 -0.7006 1.6421 Br 0 0 0 0 0 0 -5.1256 -4.6345 2.2903 H 0 0 0 0 0 0 -6.5940 -4.1989 1.4129 H 0 0 0 0 0 0 -5.2453 -4.9361 0.5452 H 0 0 0 0 0 0 -3.1128 -3.6656 1.0804 H 0 0 0 0 0 0 -1.0006 -2.7235 1.3417 H 0 0 0 0 0 0 0.5416 -0.8718 0.8956 H 0 0 0 0 0 0 -2.7737 1.5172 -0.5484 H 0 0 0 0 0 0 -4.2912 -0.3128 -0.1195 H 0 0 0 0 0 0 0.9235 1.2994 0.2269 H 0 0 0 0 0 0 0.7207 5.3677 -1.6634 H 0 0 0 0 0 0 3.4020 5.7875 -1.1850 H 0 0 0 0 0 0 5.3453 3.3819 -0.5912 H 0 0 0 0 0 0 4.9291 4.0405 1.0015 H 0 0 0 0 0 0 7.0378 2.9595 1.0121 H 0 0 0 0 0 0 8.8627 1.6741 2.0361 H 0 0 0 0 0 0 8.4579 -0.6256 2.8983 H 0 0 0 0 0 0 6.1859 -1.6325 2.7223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00659123 > 11.435 > 7.11644e-05 > 1 > ZINC00659123-127 $$$$ ZINC00660150 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2310 -7.6932 5.7818 C 0 0 0 0 0 0 1.2054 -5.9013 5.5003 S 0 0 0 0 0 0 1.1199 -5.6090 3.7575 C 0 0 0 0 0 0 0.9839 -6.6674 2.8361 C 0 0 0 0 0 0 0.9130 -6.3897 1.4580 C 0 0 0 0 0 0 0.9808 -5.0614 0.9955 C 0 0 0 0 0 0 1.1282 -3.9921 1.9124 C 0 0 0 0 0 0 1.1867 -4.2808 3.2931 C 0 0 0 0 0 0 1.1874 -2.6220 1.5307 N 0 0 0 0 0 0 1.4456 -2.0802 0.3273 C 0 0 0 0 0 0 1.7009 -2.7242 -0.6870 O 0 0 0 0 0 0 1.4276 -0.5485 0.2608 C 0 0 0 0 0 0 0.3675 -0.0515 -0.7336 C 0 0 0 0 0 0 0.3336 1.4840 -0.7958 C 0 0 0 0 0 0 1.6691 2.0508 -1.0702 N 0 0 0 0 0 0 2.7819 1.5382 -0.2460 C 0 0 0 0 0 0 2.7893 0.0022 -0.1894 C 0 0 0 0 0 0 1.7578 3.6895 -1.6270 S 0 0 0 0 0 0 3.1514 3.9464 -2.0187 O 0 0 0 0 0 0 0.6553 3.8914 -2.5784 O 0 0 0 0 0 0 1.4038 4.6249 -0.1396 C 0 0 0 0 0 0 0.0719 4.9612 0.1732 C 0 0 0 0 0 0 -0.2066 5.6872 1.3491 C 0 0 0 0 0 0 0.8466 6.0742 2.2032 C 0 0 0 0 0 0 2.1787 5.7399 1.8837 C 0 0 0 0 0 0 2.4594 5.0140 0.7083 C 0 0 0 0 0 0 2.0818 -8.1496 5.2755 H 0 0 0 0 0 0 1.3168 -7.9007 6.8484 H 0 0 0 0 0 0 0.3121 -8.1535 5.4185 H 0 0 0 0 0 0 0.9279 -7.6930 3.1648 H 0 0 0 0 0 0 0.8035 -7.1978 0.7495 H 0 0 0 0 0 0 0.9104 -4.8902 -0.0685 H 0 0 0 0 0 0 1.2908 -3.4850 4.0157 H 0 0 0 0 0 0 1.0600 -1.9609 2.2791 H 0 0 0 0 0 0 1.1963 -0.1497 1.2493 H 0 0 0 0 0 0 -0.6180 -0.4300 -0.4592 H 0 0 0 0 0 0 0.5764 -0.4466 -1.7301 H 0 0 0 0 0 0 -0.3612 1.7960 -1.5772 H 0 0 0 0 0 0 -0.0424 1.8966 0.1408 H 0 0 0 0 0 0 2.7039 1.9577 0.7575 H 0 0 0 0 0 0 3.7302 1.8865 -0.6586 H 0 0 0 0 0 0 3.5779 -0.3372 0.4836 H 0 0 0 0 0 0 3.0437 -0.3918 -1.1756 H 0 0 0 0 0 0 -0.7240 4.6627 -0.4940 H 0 0 0 0 0 0 -1.2259 5.9511 1.5924 H 0 0 0 0 0 0 0.6326 6.6348 3.1026 H 0 0 0 0 0 0 2.9848 6.0442 2.5361 H 0 0 0 0 0 0 3.4757 4.7555 0.4473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00660150 > 1.78237 > 7.19642e-05 > 1 > ZINC00660150-128 $$$$ ZINC00661171 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4884 10.1750 -0.3758 C 0 0 0 0 0 0 3.8733 10.2973 -0.0910 O 0 0 0 0 0 0 4.6214 9.1466 0.0558 C 0 0 0 0 0 0 4.0728 7.8415 0.0378 C 0 0 0 0 0 0 4.8963 6.7077 0.1943 C 0 0 0 0 0 0 6.2859 6.8842 0.3923 C 0 0 0 0 0 0 6.8564 8.1803 0.4090 C 0 0 0 0 0 0 6.0120 9.3017 0.2449 C 0 0 0 0 0 0 6.5452 10.5645 0.2483 O 0 0 0 0 0 0 6.7484 11.0821 1.5518 C 0 0 0 0 0 0 8.2040 8.4221 0.5861 O 0 0 0 0 0 0 9.0919 7.3142 0.6101 C 0 0 0 0 0 0 4.2584 5.4351 0.1831 N 0 0 0 0 0 0 4.7728 4.2176 -0.0737 C 0 0 0 0 0 0 5.9644 4.0063 -0.2964 O 0 0 0 0 0 0 3.8146 3.0827 -0.0205 C 0 0 0 0 0 0 4.0015 1.7474 0.2877 C 0 0 0 0 0 0 2.7685 0.9909 0.1805 C 0 0 0 0 0 0 2.4515 -0.3668 0.4052 C 0 0 0 0 0 0 1.1322 -0.8260 0.2119 C 0 0 0 0 0 0 0.1303 0.0792 -0.2057 C 0 0 0 0 0 0 0.3785 1.3916 -0.4286 N 0 0 0 0 0 0 1.6670 1.7995 -0.2339 C 0 0 0 0 0 0 2.1664 3.4610 -0.4792 S 0 0 0 0 0 0 -1.2654 -0.3577 -0.4280 C 0 0 0 0 0 0 -1.5641 -1.6621 -0.8724 C 0 0 0 0 0 0 -2.9047 -2.0335 -1.0608 C 0 0 0 0 0 0 -3.9377 -1.2039 -0.8322 N 0 0 0 0 0 0 -3.6615 0.0427 -0.4091 C 0 0 0 0 0 0 -2.3552 0.5055 -0.1928 C 0 0 0 0 0 0 5.2024 1.1195 0.6754 N 0 0 0 0 0 0 2.0610 11.1688 -0.5085 H 0 0 0 0 0 0 2.3179 9.6177 -1.2979 H 0 0 0 0 0 0 1.9540 9.6940 0.4443 H 0 0 0 0 0 0 3.0134 7.6950 -0.1012 H 0 0 0 0 0 0 6.9151 6.0227 0.5426 H 0 0 0 0 0 0 5.8111 11.1226 2.1087 H 0 0 0 0 0 0 7.4639 10.4821 2.1152 H 0 0 0 0 0 0 7.1422 12.0960 1.4838 H 0 0 0 0 0 0 8.9114 6.6781 1.4775 H 0 0 0 0 0 0 9.0129 6.7174 -0.2999 H 0 0 0 0 0 0 10.1173 7.6775 0.6769 H 0 0 0 0 0 0 3.2591 5.4375 0.3096 H 0 0 0 0 0 0 3.2276 -1.0414 0.7321 H 0 0 0 0 0 0 0.8873 -1.8617 0.3965 H 0 0 0 0 0 0 -0.7800 -2.3716 -1.0867 H 0 0 0 0 0 0 -3.1542 -3.0259 -1.4063 H 0 0 0 0 0 0 -4.5082 0.6901 -0.2350 H 0 0 0 0 0 0 -2.1895 1.5166 0.1487 H 0 0 0 0 0 0 5.3070 0.1173 0.6080 H 0 0 0 0 0 0 6.0653 1.6394 0.5458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00661171 > 21.6635 > 6.79485e-05 > 1 > ZINC00661171-129 $$$$ ZINC00661389 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.2153 -3.5577 0.8463 C 0 0 0 0 0 0 -4.9901 -2.2365 0.3799 O 0 0 0 0 0 0 -3.6897 -1.7887 0.2709 C 0 0 0 0 0 0 -2.5589 -2.5796 0.5871 C 0 0 0 0 0 0 -1.2601 -2.0566 0.4508 C 0 0 0 0 0 0 -1.0514 -0.7368 -0.0012 C 0 0 0 0 0 0 -2.1848 0.0463 -0.3140 C 0 0 0 0 0 0 -3.5004 -0.4638 -0.1821 C 0 0 0 0 0 0 -4.6348 0.2649 -0.4766 O 0 0 0 0 0 0 -4.4849 1.6155 -0.8866 C 0 0 0 0 0 0 0.3158 -0.1957 -0.1540 C 0 0 0 0 0 0 1.3864 -1.0036 -0.5984 C 0 0 0 0 0 0 2.6759 -0.4465 -0.7208 C 0 0 0 0 0 0 2.8949 0.9109 -0.3984 C 0 0 0 0 0 0 4.0768 1.7517 -0.4181 C 0 0 0 0 0 0 3.7926 3.0482 -0.0290 C 0 0 0 0 0 0 2.1109 3.2868 0.4016 S 0 0 0 0 0 0 1.7312 1.6162 0.0336 C 0 0 0 0 0 0 0.4681 1.1119 0.1614 N 0 0 0 0 0 0 4.6712 4.2366 0.1284 C 0 0 0 0 0 0 5.8662 4.0877 0.3801 O 0 0 0 0 0 0 4.0840 5.4322 -0.0664 N 0 0 0 0 0 0 4.6338 6.7413 0.0154 C 0 0 0 0 0 0 3.7133 7.8161 0.1419 C 0 0 0 0 0 0 4.1594 9.1551 0.2142 C 0 0 0 0 0 0 5.5406 9.3889 0.1488 C 0 0 0 0 0 0 6.4428 8.3554 0.0157 C 0 0 0 0 0 0 6.0272 7.0162 -0.0580 C 0 0 0 0 0 0 7.7032 8.8572 -0.0310 O 0 0 0 0 0 0 7.5673 10.2501 0.0846 C 0 0 0 0 0 0 6.2041 10.5714 0.1929 O 0 0 0 0 0 0 5.3270 1.2312 -0.8088 N 0 0 0 0 0 0 -4.8263 -3.6960 1.8559 H 0 0 0 0 0 0 -6.2879 -3.7484 0.8781 H 0 0 0 0 0 0 -4.7692 -4.2973 0.1801 H 0 0 0 0 0 0 -2.6608 -3.5937 0.9401 H 0 0 0 0 0 0 -0.4153 -2.6773 0.7097 H 0 0 0 0 0 0 -2.0147 1.0527 -0.6625 H 0 0 0 0 0 0 -5.4700 2.0511 -1.0527 H 0 0 0 0 0 0 -3.9859 2.2120 -0.1216 H 0 0 0 0 0 0 -3.9308 1.6884 -1.8232 H 0 0 0 0 0 0 1.2194 -2.0391 -0.8573 H 0 0 0 0 0 0 3.5038 -1.0451 -1.0669 H 0 0 0 0 0 0 3.0924 5.3785 -0.2338 H 0 0 0 0 0 0 2.6516 7.6229 0.1910 H 0 0 0 0 0 0 3.4642 9.9751 0.3151 H 0 0 0 0 0 0 6.7715 6.2434 -0.1750 H 0 0 0 0 0 0 7.9891 10.7331 -0.7976 H 0 0 0 0 0 0 8.0969 10.5960 0.9732 H 0 0 0 0 0 0 5.4983 0.2362 -0.7983 H 0 0 0 0 0 0 6.1482 1.7991 -0.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00661389 > 65.8456 > 0.000117123 > 1 > ZINC00661389-130 $$$$ ZINC00661517 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 15.3264 -6.3000 1.3572 C 0 0 0 0 0 0 14.6200 -5.2164 0.7716 O 0 0 0 0 0 0 13.2485 -5.3070 0.6829 C 0 0 0 0 0 0 12.5713 -4.2143 0.1105 C 0 0 0 0 0 0 11.1690 -4.2225 -0.0191 C 0 0 0 0 0 0 10.4019 -5.3252 0.4199 C 0 0 0 0 0 0 11.0868 -6.4198 0.9940 C 0 0 0 0 0 0 12.4897 -6.4165 1.1272 C 0 0 0 0 0 0 8.9302 -5.3414 0.2733 C 0 0 0 0 0 0 8.2284 -6.5310 -0.0252 C 0 0 0 0 0 0 6.8241 -6.4999 -0.1480 C 0 0 0 0 0 0 6.1241 -5.2862 0.0286 C 0 0 0 0 0 0 4.7162 -4.9414 -0.0298 C 0 0 0 0 0 0 4.5070 -3.5929 0.1954 C 0 0 0 0 0 0 5.9855 -2.7090 0.5164 S 0 0 0 0 0 0 6.9498 -4.1591 0.3222 C 0 0 0 0 0 0 8.3100 -4.1505 0.4461 N 0 0 0 0 0 0 3.2550 -2.7946 0.2579 C 0 0 0 0 0 0 2.1982 -3.3338 0.5838 O 0 0 0 0 0 0 3.3632 -1.5017 -0.1007 N 0 0 0 0 0 0 2.3714 -0.4834 -0.1420 C 0 0 0 0 0 0 2.8229 0.8536 -0.1453 C 0 0 0 0 0 0 1.9046 1.9186 -0.2082 C 0 0 0 0 0 0 0.5236 1.6623 -0.2801 C 0 0 0 0 0 0 0.0570 0.3227 -0.2677 C 0 0 0 0 0 0 0.9800 -0.7399 -0.2147 C 0 0 0 0 0 0 -1.2883 0.0354 -0.3195 O 0 0 0 0 0 0 -2.1366 1.1347 -0.0092 C 0 0 0 0 0 0 -1.6624 2.3782 -0.7770 C 0 0 0 0 0 0 -0.3473 2.7249 -0.3568 O 0 0 0 0 0 0 3.7423 -5.9242 -0.2987 N 0 0 0 0 0 0 15.0227 -6.4607 2.3925 H 0 0 0 0 0 0 15.1842 -7.2212 0.7906 H 0 0 0 0 0 0 16.3929 -6.0753 1.3581 H 0 0 0 0 0 0 13.1351 -3.3593 -0.2325 H 0 0 0 0 0 0 10.6750 -3.3705 -0.4631 H 0 0 0 0 0 0 10.5305 -7.2733 1.3513 H 0 0 0 0 0 0 12.9590 -7.2777 1.5768 H 0 0 0 0 0 0 8.7626 -7.4581 -0.1738 H 0 0 0 0 0 0 6.2721 -7.3959 -0.3847 H 0 0 0 0 0 0 4.3056 -1.2106 -0.3042 H 0 0 0 0 0 0 3.8784 1.0784 -0.0963 H 0 0 0 0 0 0 2.2585 2.9389 -0.2106 H 0 0 0 0 0 0 0.5902 -1.7462 -0.2317 H 0 0 0 0 0 0 -3.1593 0.8815 -0.2888 H 0 0 0 0 0 0 -2.1303 1.3162 1.0666 H 0 0 0 0 0 0 -1.6719 2.1966 -1.8527 H 0 0 0 0 0 0 -2.3277 3.2201 -0.5853 H 0 0 0 0 0 0 2.7708 -5.6744 -0.1372 H 0 0 0 0 0 0 3.9474 -6.9039 -0.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00661517 > 58.3997 > 8.97433e-05 > 1 > ZINC00661517-131 $$$$ ZINC00661584 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.0673 -10.8257 0.9245 C 0 0 0 0 0 0 -9.0351 -9.6668 0.7114 C 0 0 0 0 0 0 -10.2403 -9.9061 0.6637 O 0 0 0 0 0 0 -8.4605 -8.2970 0.5726 C 0 0 0 0 0 0 -9.3311 -7.1992 0.3927 C 0 0 0 0 0 0 -8.8264 -5.8912 0.2584 C 0 0 0 0 0 0 -7.4324 -5.6547 0.3081 C 0 0 0 0 0 0 -6.5606 -6.7510 0.4746 C 0 0 0 0 0 0 -7.0665 -8.0588 0.6099 C 0 0 0 0 0 0 -6.8414 -4.3702 0.1626 N 0 0 0 0 0 0 -7.3831 -3.1486 0.3252 C 0 0 0 0 0 0 -8.5668 -2.9477 0.5945 O 0 0 0 0 0 0 -6.4676 -1.9989 0.1038 C 0 0 0 0 0 0 -6.7144 -0.7094 -0.3315 C 0 0 0 0 0 0 -5.5037 0.0888 -0.3681 C 0 0 0 0 0 0 -5.2440 1.4235 -0.7494 C 0 0 0 0 0 0 -3.9335 1.9385 -0.6742 C 0 0 0 0 0 0 -2.8828 1.1114 -0.2175 C 0 0 0 0 0 0 -3.0747 -0.1762 0.1541 N 0 0 0 0 0 0 -4.3568 -0.6397 0.0704 C 0 0 0 0 0 0 -4.7872 -2.2795 0.5133 S 0 0 0 0 0 0 -1.4937 1.6086 -0.1135 C 0 0 0 0 0 0 -0.3929 0.7703 -0.4008 C 0 0 0 0 0 0 0.9285 1.2492 -0.3129 C 0 0 0 0 0 0 1.1892 2.5793 0.0653 C 0 0 0 0 0 0 0.0939 3.4276 0.3566 C 0 0 0 0 0 0 -1.2264 2.9434 0.2658 C 0 0 0 0 0 0 2.5101 2.9650 0.1264 O 0 0 0 0 0 0 2.8011 4.2986 0.5174 C 0 0 0 0 0 0 -7.9535 -0.1606 -0.7192 N 0 0 0 0 0 0 -7.3902 -10.9157 0.0758 H 0 0 0 0 0 0 -7.4858 -10.6726 1.8330 H 0 0 0 0 0 0 -8.6196 -11.7600 1.0238 H 0 0 0 0 0 0 -10.4006 -7.3559 0.3544 H 0 0 0 0 0 0 -9.5328 -5.0880 0.1098 H 0 0 0 0 0 0 -5.4913 -6.5991 0.5073 H 0 0 0 0 0 0 -6.3646 -8.8687 0.7413 H 0 0 0 0 0 0 -5.8526 -4.3573 -0.0263 H 0 0 0 0 0 0 -6.0572 2.0370 -1.1043 H 0 0 0 0 0 0 -3.7354 2.9558 -0.9788 H 0 0 0 0 0 0 -0.5642 -0.2551 -0.6946 H 0 0 0 0 0 0 1.7530 0.5885 -0.5374 H 0 0 0 0 0 0 0.2387 4.4543 0.6550 H 0 0 0 0 0 0 -2.0435 3.6074 0.5043 H 0 0 0 0 0 0 2.4370 4.5073 1.5243 H 0 0 0 0 0 0 3.8812 4.4447 0.5211 H 0 0 0 0 0 0 2.3734 5.0206 -0.1795 H 0 0 0 0 0 0 -8.0893 0.8396 -0.7456 H 0 0 0 0 0 0 -8.7898 -0.6908 -0.4925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00661584 > 55.7848 > 9.53134e-05 > 1 > ZINC00661584-132 $$$$ ZINC00663908 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5045 2.8014 -1.3613 C 0 0 0 0 0 0 -1.4667 2.6024 0.1575 C 0 0 0 0 0 0 -0.4429 1.5340 0.5813 C 0 0 0 0 0 0 -0.4546 1.2876 2.0184 N 0 0 0 0 0 0 -0.9595 0.2387 2.7100 C 0 0 0 0 0 0 -0.7405 0.3339 4.0259 N 0 0 0 0 0 0 -0.0573 1.5104 4.2158 N 0 0 0 0 0 0 0.0934 2.0324 2.9996 C 0 0 0 0 0 0 0.9465 3.5418 2.6675 S 0 0 0 0 0 0 1.1570 4.1408 4.3818 C 0 0 0 0 0 0 1.8237 5.5113 4.5029 C 0 0 0 0 0 0 1.7835 6.0986 5.5804 O 0 0 0 0 0 0 2.4160 5.9907 3.3947 N 0 0 0 0 0 0 3.1087 7.2136 3.1846 C 0 0 0 0 0 0 3.3321 7.6050 1.8466 C 0 0 0 0 0 0 4.0236 8.7972 1.5561 C 0 0 0 0 0 0 4.5048 9.6060 2.6018 C 0 0 0 0 0 0 4.2969 9.2197 3.9383 C 0 0 0 0 0 0 3.6056 8.0280 4.2318 C 0 0 0 0 0 0 5.3521 11.0646 2.2443 Cl 0 0 0 0 0 0 -1.6474 -0.9122 2.1308 C 0 0 0 0 0 0 -2.7318 -0.7562 1.2460 C 0 0 0 0 0 0 -3.3422 -1.9072 0.7234 C 0 0 0 0 0 0 -2.9365 -3.1546 1.0230 N 0 0 0 0 0 0 -1.9070 -3.3027 1.8776 C 0 0 0 0 0 0 -1.2303 -2.2168 2.4527 C 0 0 0 0 0 0 -1.7834 1.8808 -1.8753 H 0 0 0 0 0 0 -2.2322 3.5660 -1.6355 H 0 0 0 0 0 0 -0.5334 3.1180 -1.7435 H 0 0 0 0 0 0 -2.4634 2.3329 0.5062 H 0 0 0 0 0 0 -1.2306 3.5551 0.6331 H 0 0 0 0 0 0 -0.6277 0.5969 0.0559 H 0 0 0 0 0 0 0.5635 1.8422 0.2944 H 0 0 0 0 0 0 0.1800 4.1936 4.8641 H 0 0 0 0 0 0 1.7527 3.4228 4.9465 H 0 0 0 0 0 0 2.2921 5.3989 2.5861 H 0 0 0 0 0 0 2.9704 6.9985 1.0293 H 0 0 0 0 0 0 4.1867 9.0939 0.5306 H 0 0 0 0 0 0 4.6704 9.8375 4.7416 H 0 0 0 0 0 0 3.4760 7.7592 5.2693 H 0 0 0 0 0 0 -3.1051 0.2203 0.9825 H 0 0 0 0 0 0 -4.1782 -1.8239 0.0447 H 0 0 0 0 0 0 -1.6121 -4.3164 2.1056 H 0 0 0 0 0 0 -0.4111 -2.3795 3.1386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00663908 > -42.5872 > 0.000124727 > 1 > ZINC00663908-133 $$$$ ZINC00664053 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.8920 4.7218 1.9853 C 0 0 0 0 0 0 1.0447 5.8606 0.9902 C 0 0 0 0 0 0 0.7149 7.1717 1.3946 C 0 0 0 0 0 0 0.8459 8.2474 0.4975 C 0 0 0 0 0 0 1.3039 8.0176 -0.8114 C 0 0 0 0 0 0 1.6354 6.7131 -1.2229 C 0 0 0 0 0 0 1.5171 5.6228 -0.3254 C 0 0 0 0 0 0 1.8206 4.2807 -0.6896 N 0 0 0 0 0 0 2.5282 3.7952 -1.7233 C 0 0 0 0 0 0 3.0645 4.4787 -2.5918 O 0 0 0 0 0 0 2.6645 2.2715 -1.7778 C 0 0 0 0 0 0 1.9405 1.6819 -0.6959 O 0 0 0 0 0 0 1.9380 0.3097 -0.5866 C 0 0 0 0 0 0 2.6351 -0.5618 -1.4631 C 0 0 0 0 0 0 2.5761 -1.9573 -1.2739 C 0 0 0 0 0 0 1.8201 -2.4880 -0.2123 C 0 0 0 0 0 0 1.1267 -1.6354 0.6657 C 0 0 0 0 0 0 1.1888 -0.2408 0.4747 C 0 0 0 0 0 0 1.7265 -4.2618 0.0169 S 0 0 0 0 0 0 2.8136 -4.9038 -0.7358 O 0 0 0 0 0 0 1.5261 -4.5278 1.4478 O 0 0 0 0 0 0 0.2483 -4.6621 -0.7636 N 0 0 2 0 0 0 0.1148 -4.5763 -2.2200 C 0 0 0 0 0 0 -0.4794 -5.8870 -2.7506 C 0 0 0 0 0 0 -0.7343 -3.3556 -2.6040 C 0 0 0 0 0 0 1.4518 9.3365 -1.9133 Cl 0 0 0 0 0 0 1.8447 4.2117 2.1319 H 0 0 0 0 0 0 0.5575 5.0847 2.9577 H 0 0 0 0 0 0 0.1581 3.9984 1.6291 H 0 0 0 0 0 0 0.3590 7.3629 2.3966 H 0 0 0 0 0 0 0.5924 9.2500 0.8098 H 0 0 0 0 0 0 1.9715 6.5770 -2.2392 H 0 0 0 0 0 0 1.5040 3.5601 -0.0579 H 0 0 0 0 0 0 3.7240 2.0182 -1.7169 H 0 0 0 0 0 0 2.2780 1.9232 -2.7368 H 0 0 0 0 0 0 3.2252 -0.1891 -2.2867 H 0 0 0 0 0 0 3.1063 -2.6261 -1.9368 H 0 0 0 0 0 0 0.5574 -2.0569 1.4815 H 0 0 0 0 0 0 0.6578 0.4129 1.1512 H 0 0 0 0 0 0 -0.5610 -4.3646 -0.2234 H 0 0 0 0 0 0 1.1093 -4.4618 -2.6560 H 0 0 0 0 0 0 -1.4754 -6.0715 -2.3470 H 0 0 0 0 0 0 -0.5583 -5.8718 -3.8381 H 0 0 0 0 0 0 0.1500 -6.7368 -2.4820 H 0 0 0 0 0 0 -1.7443 -3.4243 -2.1985 H 0 0 0 0 0 0 -0.2913 -2.4266 -2.2444 H 0 0 0 0 0 0 -0.8224 -3.2712 -3.6879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00664053 > -6.51341 > 6.96707e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC00664053-134 $$$$ ZINC00664366 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.0613 4.6132 -1.9087 C 0 0 0 0 0 0 0.3949 3.7585 -0.8429 C 0 0 0 0 0 0 -0.9090 3.2706 -1.0735 C 0 0 0 0 0 0 -1.5530 2.4765 -0.1072 C 0 0 0 0 0 0 -0.8980 2.1687 1.0978 C 0 0 0 0 0 0 0.4027 2.6509 1.3357 C 0 0 0 0 0 0 1.0657 3.4435 0.3659 C 0 0 0 0 0 0 2.3728 3.9732 0.5576 N 0 0 0 0 0 0 3.3334 3.6324 1.4329 C 0 0 0 0 0 0 3.2332 2.7466 2.2781 O 0 0 0 0 0 0 4.6403 4.4220 1.3257 C 0 0 0 0 0 0 4.5233 5.4153 0.3050 O 0 0 0 0 0 0 5.6015 6.2390 0.0728 C 0 0 0 0 0 0 6.8403 6.1438 0.7582 C 0 0 0 0 0 0 7.8914 7.0321 0.4539 C 0 0 0 0 0 0 7.7096 8.0195 -0.5321 C 0 0 0 0 0 0 6.4880 8.1226 -1.2218 C 0 0 0 0 0 0 5.4399 7.2319 -0.9166 C 0 0 0 0 0 0 9.0348 9.1667 -0.8995 S 0 0 0 0 0 0 10.2988 8.6259 -0.3798 O 0 0 0 0 0 0 8.9016 9.5871 -2.3008 O 0 0 0 0 0 0 8.6229 10.5312 0.0579 N 0 0 2 0 0 0 8.6891 10.4669 1.5185 C 0 0 0 0 0 0 7.2717 10.3875 2.1188 C 0 0 0 0 0 0 7.3214 10.3837 3.6548 C 0 0 0 0 0 0 8.0831 11.6065 4.1923 C 0 0 0 0 0 0 9.4957 11.6900 3.5907 C 0 0 0 0 0 0 9.4511 11.6917 2.0541 C 0 0 0 0 0 0 -1.6946 1.2051 2.2863 Cl 0 0 0 0 0 0 1.2721 5.6108 -1.5224 H 0 0 0 0 0 0 1.9975 4.1579 -2.2337 H 0 0 0 0 0 0 0.4243 4.7235 -2.7867 H 0 0 0 0 0 0 -1.4258 3.5015 -1.9937 H 0 0 0 0 0 0 -2.5513 2.1047 -0.2862 H 0 0 0 0 0 0 0.8661 2.4025 2.2780 H 0 0 0 0 0 0 2.6670 4.6907 -0.0882 H 0 0 0 0 0 0 4.8463 4.8837 2.2926 H 0 0 0 0 0 0 5.4465 3.7241 1.0947 H 0 0 0 0 0 0 7.0145 5.3986 1.5197 H 0 0 0 0 0 0 8.8374 6.9645 0.9720 H 0 0 0 0 0 0 6.3658 8.8805 -1.9821 H 0 0 0 0 0 0 4.5028 7.3109 -1.4483 H 0 0 0 0 0 0 7.8288 11.0388 -0.3248 H 0 0 0 0 0 0 9.2464 9.5725 1.8047 H 0 0 0 0 0 0 6.6751 11.2369 1.7829 H 0 0 0 0 0 0 6.7566 9.4911 1.7727 H 0 0 0 0 0 0 7.8053 9.4698 4.0025 H 0 0 0 0 0 0 6.3090 10.3688 4.0601 H 0 0 0 0 0 0 8.1448 11.5585 5.2803 H 0 0 0 0 0 0 7.5302 12.5170 3.9562 H 0 0 0 0 0 0 10.0923 10.8444 3.9362 H 0 0 0 0 0 0 10.0012 12.5880 3.9479 H 0 0 0 0 0 0 10.4676 11.7003 1.6570 H 0 0 0 0 0 0 8.9771 12.6106 1.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00664366 > -3.26899 > 0.000116947 > 1 > 22_S_19_23_43 > 22_S_19_23_43 > ZINC00664366-135 $$$$ ZINC00664509 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.6080 -1.8941 -1.9480 C 0 0 0 0 0 0 2.4485 -2.5614 -1.2258 C 0 0 0 0 0 0 1.3016 -1.9792 -0.7864 C 0 0 0 0 0 0 0.2187 -2.8016 -0.0718 C 0 0 2 0 0 0 0.0892 -2.3604 0.9179 H 0 0 0 0 0 0 0.7010 -4.2183 0.1966 C 0 0 0 0 0 0 1.8777 -4.6803 -0.2778 C 0 0 0 0 0 0 2.7149 -3.8979 -1.0312 O 0 0 0 0 0 0 2.3948 -5.9465 -0.0797 N 0 0 0 0 0 0 -0.1339 -5.0243 1.0314 C 0 0 0 0 0 0 -0.7890 -5.6754 1.7306 N 0 0 0 0 0 0 -1.1353 -2.7861 -0.7849 C 0 0 0 0 0 0 -2.2782 -2.2626 -0.1505 C 0 0 0 0 0 0 -3.5055 -2.2210 -0.8410 C 0 0 0 0 0 0 -3.5151 -2.7354 -2.1552 C 0 0 0 0 0 0 -2.4318 -3.2438 -2.7738 N 0 0 0 0 0 0 -1.2689 -3.2650 -2.1019 C 0 0 0 0 0 0 -4.7162 -1.6559 -0.2182 C 0 0 0 0 0 0 -5.0344 -1.9369 1.1307 C 0 0 0 0 0 0 -6.1866 -1.3915 1.7297 C 0 0 0 0 0 0 -7.0375 -0.5546 0.9867 C 0 0 0 0 0 0 -6.7349 -0.2660 -0.3555 C 0 0 0 0 0 0 -5.5827 -0.8137 -0.9526 C 0 0 0 0 0 0 -8.1433 -0.0279 1.5616 F 0 0 0 0 0 0 1.0420 -0.5152 -0.9662 C 0 0 0 0 0 0 1.6208 0.2070 -1.7791 O 0 0 0 0 0 0 0.0579 -0.0634 -0.1523 O 0 0 0 0 0 0 -0.4215 1.2715 -0.2453 C 0 0 0 0 0 0 -1.5999 1.3220 -1.2294 C 0 0 0 0 0 0 -0.8356 1.7132 1.1630 C 0 0 0 0 0 0 3.9916 -1.0516 -1.3719 H 0 0 0 0 0 0 4.4280 -2.5964 -2.0997 H 0 0 0 0 0 0 3.2921 -1.5322 -2.9269 H 0 0 0 0 0 0 1.9050 -6.6803 0.4168 H 0 0 0 0 0 0 3.2731 -6.2190 -0.5008 H 0 0 0 0 0 0 -2.2089 -1.8701 0.8537 H 0 0 0 0 0 0 -4.4261 -2.7382 -2.7356 H 0 0 0 0 0 0 -0.4183 -3.6697 -2.6310 H 0 0 0 0 0 0 -4.3999 -2.5859 1.7170 H 0 0 0 0 0 0 -6.4228 -1.6154 2.7593 H 0 0 0 0 0 0 -7.3892 0.3779 -0.9241 H 0 0 0 0 0 0 -5.3651 -0.5716 -1.9829 H 0 0 0 0 0 0 0.3692 1.9390 -0.5922 H 0 0 0 0 0 0 -1.2929 1.0006 -2.2252 H 0 0 0 0 0 0 -2.4162 0.6745 -0.9085 H 0 0 0 0 0 0 -1.9923 2.3350 -1.3186 H 0 0 0 0 0 0 0.0110 1.6725 1.8487 H 0 0 0 0 0 0 -1.2072 2.7381 1.1584 H 0 0 0 0 0 0 -1.6224 1.0736 1.5644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 3 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00664509 > 4_S_3_6_12_5 > 29.0262 > 8.68205e-05 > 1 > 4_S_3_6_12_5 > 4_S_3_6_12_5 > ZINC00664509-136 $$$$ ZINC00665520 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.3809 -1.6079 8.7402 C 0 0 0 0 0 0 8.7599 -1.2090 7.5273 O 0 0 0 0 0 0 7.3835 -1.1612 7.4800 C 0 0 0 0 0 0 6.8087 -0.7320 6.2693 C 0 0 0 0 0 0 5.4098 -0.6588 6.1130 C 0 0 0 0 0 0 4.5769 -0.9952 7.2029 C 0 0 0 0 0 0 5.1240 -1.4275 8.4250 C 0 0 0 0 0 0 6.5326 -1.5138 8.5576 C 0 0 0 0 0 0 4.2262 -1.7408 9.4223 O 0 0 0 0 0 0 4.7358 -2.1469 10.6843 C 0 0 0 0 0 0 4.8307 -0.1867 4.8128 C 0 0 0 0 0 0 5.4178 0.6579 4.1401 O 0 0 0 0 0 0 3.6913 -0.8038 4.4548 N 0 0 0 0 0 0 2.8659 -0.5918 3.3177 C 0 0 0 0 0 0 1.5406 -1.0775 3.3842 C 0 0 0 0 0 0 0.6628 -0.9123 2.2946 C 0 0 0 0 0 0 1.1128 -0.2647 1.1288 C 0 0 0 0 0 0 2.4345 0.2080 1.0402 C 0 0 0 0 0 0 3.3118 0.0425 2.1303 C 0 0 0 0 0 0 -0.0053 -0.0137 -0.2490 S 0 0 0 0 0 0 -1.2809 -0.6979 0.0072 O 0 0 0 0 0 0 0.7283 -0.1941 -1.5091 O 0 0 0 0 0 0 -0.3503 1.6746 -0.1867 N 0 0 0 0 0 0 -0.7192 2.4351 0.8608 C 0 0 0 0 0 0 -0.4259 3.8154 0.8383 C 0 0 0 0 0 0 -0.7855 4.6382 1.9238 C 0 0 0 0 0 0 -1.4451 4.0867 3.0389 C 0 0 0 0 0 0 -1.7520 2.7135 3.0635 C 0 0 0 0 0 0 -1.3963 1.8924 1.9763 C 0 0 0 0 0 0 -2.5603 2.0344 4.4274 Cl 0 0 0 0 0 0 10.4633 -1.5781 8.6161 H 0 0 0 0 0 0 9.1249 -0.9348 9.5596 H 0 0 0 0 0 0 9.1086 -2.6290 9.0104 H 0 0 0 0 0 0 7.4542 -0.4562 5.4464 H 0 0 0 0 0 0 3.5029 -0.9120 7.1225 H 0 0 0 0 0 0 6.9616 -1.8455 9.4880 H 0 0 0 0 0 0 5.3147 -3.0679 10.6028 H 0 0 0 0 0 0 5.3537 -1.3687 11.1343 H 0 0 0 0 0 0 3.9046 -2.3400 11.3624 H 0 0 0 0 0 0 3.3586 -1.4735 5.1291 H 0 0 0 0 0 0 1.1795 -1.5735 4.2738 H 0 0 0 0 0 0 -0.3533 -1.2759 2.3475 H 0 0 0 0 0 0 2.7676 0.6943 0.1350 H 0 0 0 0 0 0 4.3235 0.4057 2.0267 H 0 0 0 0 0 0 -0.0343 2.1588 -1.0109 H 0 0 0 0 0 0 0.0844 4.2561 -0.0064 H 0 0 0 0 0 0 -0.5531 5.6930 1.9025 H 0 0 0 0 0 0 -1.7197 4.7148 3.8741 H 0 0 0 0 0 0 -1.6608 0.8465 2.0109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC00665520 > -5.5121 > 5.11275e-05 > 1 > ZINC00665520-137 $$$$ ZINC00665571 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.9604 4.8577 0.9459 C 0 0 0 0 0 0 5.8088 3.3533 0.8550 C 0 0 0 0 0 0 5.3049 2.6260 1.9549 C 0 0 0 0 0 0 5.1655 1.2261 1.8711 C 0 0 0 0 0 0 5.5326 0.5591 0.6860 C 0 0 0 0 0 0 6.0405 1.2774 -0.4129 C 0 0 0 0 0 0 6.1792 2.6771 -0.3276 C 0 0 0 0 0 0 5.3267 -1.2169 0.5532 S 0 0 0 0 0 0 4.9339 -1.7747 1.8561 O 0 0 0 0 0 0 6.4566 -1.7723 -0.2076 O 0 0 0 0 0 0 3.9321 -1.3906 -0.4764 N 0 0 0 0 0 0 3.9968 -2.4655 -1.4588 C 0 0 0 0 0 0 2.8561 -0.5756 -0.4484 C 0 0 0 0 0 0 2.3303 -0.0337 -1.6422 C 0 0 0 0 0 0 1.2212 0.8338 -1.6048 C 0 0 0 0 0 0 0.6196 1.1777 -0.3752 C 0 0 0 0 0 0 1.1246 0.6082 0.8169 C 0 0 0 0 0 0 2.2340 -0.2583 0.7781 C 0 0 0 0 0 0 -0.5638 2.1036 -0.3558 C 0 0 0 0 0 0 -1.3429 2.1374 -1.3056 O 0 0 0 0 0 0 -0.6205 2.9064 0.7175 N 0 0 0 0 0 0 -1.5812 3.8809 1.0982 C 0 0 0 0 0 0 -2.7551 4.1786 0.3634 C 0 0 0 0 0 0 -3.6480 5.1623 0.8259 C 0 0 0 0 0 0 -3.3776 5.8513 2.0208 C 0 0 0 0 0 0 -2.2148 5.5582 2.7577 C 0 0 0 0 0 0 -1.3074 4.5694 2.3022 C 0 0 0 0 0 0 -0.1486 4.2229 2.9693 O 0 0 0 0 0 0 0.1546 4.8946 4.1838 C 0 0 0 0 0 0 -5.0764 5.5251 -0.0696 Cl 0 0 0 0 0 0 5.8317 5.3223 -0.0322 H 0 0 0 0 0 0 5.2177 5.2854 1.6201 H 0 0 0 0 0 0 6.9520 5.1141 1.3198 H 0 0 0 0 0 0 5.0247 3.1361 2.8654 H 0 0 0 0 0 0 4.7780 0.6596 2.7053 H 0 0 0 0 0 0 6.3158 0.7460 -1.3125 H 0 0 0 0 0 0 6.5699 3.2266 -1.1723 H 0 0 0 0 0 0 4.5962 -2.1594 -2.3163 H 0 0 0 0 0 0 4.4666 -3.3465 -1.0192 H 0 0 0 0 0 0 3.0072 -2.7629 -1.8076 H 0 0 0 0 0 0 2.7826 -0.2657 -2.5952 H 0 0 0 0 0 0 0.8318 1.2441 -2.5264 H 0 0 0 0 0 0 0.6617 0.8172 1.7705 H 0 0 0 0 0 0 2.5988 -0.6889 1.6998 H 0 0 0 0 0 0 0.1429 2.8095 1.3694 H 0 0 0 0 0 0 -2.9984 3.6699 -0.5564 H 0 0 0 0 0 0 -4.0667 6.6055 2.3718 H 0 0 0 0 0 0 -2.0446 6.1079 3.6702 H 0 0 0 0 0 0 1.0931 4.5101 4.5832 H 0 0 0 0 0 0 0.2792 5.9669 4.0267 H 0 0 0 0 0 0 -0.6166 4.7260 4.9367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00665571 > 0.671668 > 0.000129136 > 1 > ZINC00665571-138 $$$$ ZINC00665954 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7316 -3.8126 2.8272 C 0 0 0 0 0 0 2.4949 -3.7464 1.0305 S 0 0 0 0 0 0 1.2364 -4.9198 0.5808 C 0 0 0 0 0 0 0.8152 -5.9065 1.4975 C 0 0 0 0 0 0 -0.1850 -6.8285 1.1364 C 0 0 0 0 0 0 -0.7649 -6.7703 -0.1439 C 0 0 0 0 0 0 -0.3477 -5.7910 -1.0648 C 0 0 0 0 0 0 0.6526 -4.8546 -0.7078 C 0 0 0 0 0 0 1.1308 -3.8405 -1.5798 N 0 0 0 0 0 0 0.6444 -3.3734 -2.7408 C 0 0 0 0 0 0 -0.3511 -3.8173 -3.3065 O 0 0 0 0 0 0 1.3973 -2.1999 -3.3718 C 0 0 0 0 0 0 2.8300 -1.6101 -2.4031 S 0 0 0 0 0 0 2.5482 0.1187 -2.5925 C 0 0 0 0 0 0 2.4675 0.7562 -3.7538 N 0 0 0 0 0 0 2.3076 2.0900 -3.4002 N 0 0 0 0 0 0 2.2985 2.2441 -2.1062 N 0 0 0 0 0 0 2.4260 1.0007 -1.5922 N 0 0 0 0 0 0 2.4812 0.6717 -0.2205 C 0 0 0 0 0 0 3.6293 1.0380 0.5140 C 0 0 0 0 0 0 3.7261 0.7260 1.8832 C 0 0 0 0 0 0 2.6690 0.0551 2.5256 C 0 0 0 0 0 0 1.5143 -0.3005 1.8019 C 0 0 0 0 0 0 1.4101 0.0034 0.4270 C 0 0 0 0 0 0 -0.0633 -0.4213 -0.4700 S 0 0 0 0 0 0 -1.0064 -1.6333 0.4958 C 0 0 0 0 0 0 1.7866 -3.6486 3.3454 H 0 0 0 0 0 0 3.1404 -4.7772 3.1282 H 0 0 0 0 0 0 3.4318 -3.0366 3.1371 H 0 0 0 0 0 0 1.2523 -5.9757 2.4805 H 0 0 0 0 0 0 -0.5041 -7.5845 1.8395 H 0 0 0 0 0 0 -1.5290 -7.4806 -0.4260 H 0 0 0 0 0 0 -0.8067 -5.7838 -2.0417 H 0 0 0 0 0 0 1.9394 -3.3391 -1.2332 H 0 0 0 0 0 0 0.6778 -1.3901 -3.5004 H 0 0 0 0 0 0 1.7327 -2.4801 -4.3703 H 0 0 0 0 0 0 4.4387 1.5588 0.0223 H 0 0 0 0 0 0 4.6093 1.0056 2.4404 H 0 0 0 0 0 0 2.7398 -0.1808 3.5778 H 0 0 0 0 0 0 0.7126 -0.8028 2.3194 H 0 0 0 0 0 0 -1.8314 -2.0223 -0.1016 H 0 0 0 0 0 0 -0.3746 -2.4711 0.7879 H 0 0 0 0 0 0 -1.4218 -1.1743 1.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00665954 > 1.95072 > 0.000129792 > 1 > ZINC00665954-139 $$$$ ZINC00666049 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.8982 3.2470 -3.2134 C 0 0 0 0 0 0 -1.1378 3.1106 -1.7045 C 0 0 0 0 0 0 -2.5865 3.4386 -1.3140 C 0 0 0 0 0 0 -0.7955 1.7499 -1.2831 N 0 0 1 0 0 0 0.2324 1.4765 0.0673 S 0 0 0 0 0 0 0.4120 0.0216 0.1651 O 0 0 0 0 0 0 1.3844 2.3806 -0.0622 O 0 0 0 0 0 0 -0.7830 2.0080 1.4429 C 0 0 0 0 0 0 -0.6196 3.3015 1.9751 C 0 0 0 0 0 0 -1.4327 3.7221 3.0464 C 0 0 0 0 0 0 -2.4040 2.8489 3.5823 C 0 0 0 0 0 0 -2.5591 1.5522 3.0457 C 0 0 0 0 0 0 -1.7474 1.1302 1.9738 C 0 0 0 0 0 0 -3.2696 3.2982 4.7442 C 0 0 0 0 0 0 -2.6190 2.9727 6.1009 C 0 0 0 0 0 0 -3.4653 3.4052 7.3007 C 0 0 0 0 0 0 -4.5264 3.9992 7.1253 O 0 0 0 0 0 0 -2.9560 3.1057 8.5084 N 0 0 0 0 0 0 -3.4978 3.3665 9.7981 C 0 0 0 0 0 0 -2.6039 3.3506 10.8906 C 0 0 0 0 0 0 -3.0713 3.5836 12.1986 C 0 0 0 0 0 0 -4.4379 3.8252 12.4299 C 0 0 0 0 0 0 -5.3424 3.8298 11.3492 C 0 0 0 0 0 0 -4.8752 3.5979 10.0403 C 0 0 0 0 0 0 -7.0245 4.1101 11.6197 Cl 0 0 0 0 0 0 -4.8724 4.0454 13.6935 F 0 0 0 0 0 0 -1.5283 2.5651 -3.7853 H 0 0 0 0 0 0 -1.1086 4.2608 -3.5553 H 0 0 0 0 0 0 0.1408 3.0278 -3.4640 H 0 0 0 0 0 0 -0.4720 3.8117 -1.1972 H 0 0 0 0 0 0 -3.2963 2.7688 -1.8007 H 0 0 0 0 0 0 -2.7408 3.3649 -0.2372 H 0 0 0 0 0 0 -2.8450 4.4571 -1.6062 H 0 0 0 0 0 0 -1.5536 1.0723 -1.3215 H 0 0 0 0 0 0 0.1271 3.9610 1.5566 H 0 0 0 0 0 0 -1.3061 4.7148 3.4549 H 0 0 0 0 0 0 -3.2971 0.8769 3.4551 H 0 0 0 0 0 0 -1.8533 0.1388 1.5574 H 0 0 0 0 0 0 -3.4525 4.3711 4.6612 H 0 0 0 0 0 0 -4.2478 2.8199 4.6704 H 0 0 0 0 0 0 -2.4409 1.8991 6.1705 H 0 0 0 0 0 0 -1.6475 3.4635 6.1665 H 0 0 0 0 0 0 -2.0411 2.6833 8.4947 H 0 0 0 0 0 0 -1.5499 3.1681 10.7381 H 0 0 0 0 0 0 -2.3846 3.5778 13.0319 H 0 0 0 0 0 0 -5.5987 3.5954 9.2392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 M END > ZINC00666049 > -7.24918 > 7.71802e-05 > 1 > 4_S_5_2_34 > 4_S_5_2_34 > ZINC00666049-140 $$$$ ZINC00667048 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.2438 -5.8638 4.2082 C 0 0 0 0 0 0 -6.0897 -5.8593 2.9244 C 0 0 0 0 0 0 -7.3651 -6.6938 3.1089 C 0 0 0 0 0 0 -6.4328 -4.4290 2.4754 C 0 0 0 0 0 0 -5.2438 -3.7368 2.1380 O 0 0 0 0 0 0 -5.3155 -2.4510 1.7470 C 0 0 0 0 0 0 -6.3760 -1.8289 1.6557 O 0 0 0 0 0 0 -3.9815 -1.8616 1.4374 C 0 0 0 0 0 0 -3.9022 -0.5204 1.0032 C 0 0 0 0 0 0 -2.6571 0.0650 0.7038 C 0 0 0 0 0 0 -1.4622 -0.6772 0.8309 C 0 0 0 0 0 0 -1.5409 -2.0190 1.2640 C 0 0 0 0 0 0 -2.7854 -2.6062 1.5648 C 0 0 0 0 0 0 -0.1719 -0.0674 0.5227 C 0 0 0 0 0 0 1.0832 -0.5803 0.3477 C 0 0 0 0 0 0 1.9379 0.5245 0.0746 C 0 0 0 0 0 0 1.1478 1.6394 0.1020 C 0 0 0 0 0 0 -0.1362 1.2878 0.3841 O 0 0 0 0 0 0 1.4381 3.0263 -0.0991 C 0 0 0 0 0 0 0.7316 4.0506 -0.6412 C 0 0 0 0 0 0 -0.5620 3.8915 -1.3366 C 0 0 0 0 0 0 -1.1043 2.8218 -1.6003 O 0 0 0 0 0 0 -1.1724 5.0206 -1.7343 N 0 0 0 0 0 0 -0.7116 6.2885 -1.6245 C 0 0 0 0 0 0 -1.5667 7.5973 -2.1649 S 0 0 0 0 0 0 0.5086 6.4053 -1.0505 N 0 0 0 0 0 0 1.2778 5.4161 -0.5673 C 0 0 0 0 0 0 2.3724 5.6991 -0.0811 O 0 0 0 0 0 0 -4.9893 -6.8800 4.5100 H 0 0 0 0 0 0 -4.3074 -5.3228 4.0670 H 0 0 0 0 0 0 -5.7752 -5.3928 5.0358 H 0 0 0 0 0 0 -5.5034 -6.3269 2.1318 H 0 0 0 0 0 0 -7.9481 -6.7298 2.1880 H 0 0 0 0 0 0 -7.1278 -7.7215 3.3857 H 0 0 0 0 0 0 -8.0031 -6.2776 3.8894 H 0 0 0 0 0 0 -6.9639 -3.8982 3.2671 H 0 0 0 0 0 0 -7.0893 -4.4556 1.6042 H 0 0 0 0 0 0 -4.8027 0.0682 0.8952 H 0 0 0 0 0 0 -2.6292 1.0919 0.3655 H 0 0 0 0 0 0 -0.6450 -2.6127 1.3741 H 0 0 0 0 0 0 -2.8084 -3.6348 1.8949 H 0 0 0 0 0 0 1.3470 -1.6249 0.4053 H 0 0 0 0 0 0 2.9998 0.5040 -0.1219 H 0 0 0 0 0 0 2.3805 3.2916 0.3605 H 0 0 0 0 0 0 -2.0672 4.9010 -2.1863 H 0 0 0 0 0 0 0.8839 7.3390 -0.9733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC00667048 > -39.5932 > 4.59056e-05 > 1 > ZINC00667048-141 $$$$ ZINC00667188 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.5577 2.6697 -2.5819 C 0 0 0 0 0 0 -1.6309 2.4374 -1.5029 C 0 0 0 0 0 0 -2.9745 2.1284 -2.1858 C 0 0 0 0 0 0 -1.7936 3.6886 -0.6200 C 0 0 0 0 0 0 -1.2676 1.2542 -0.7009 N 0 0 1 0 0 0 -0.0552 1.1908 0.5309 S 0 0 0 0 0 0 0.1511 -0.2344 0.8219 O 0 0 0 0 0 0 1.0666 2.0510 0.1274 O 0 0 0 0 0 0 -0.8743 1.9091 1.9534 C 0 0 0 0 0 0 -0.3507 3.0676 2.5592 C 0 0 0 0 0 0 -1.0136 3.6365 3.6650 C 0 0 0 0 0 0 -2.1956 3.0456 4.1618 C 0 0 0 0 0 0 -2.7128 1.8826 3.5512 C 0 0 0 0 0 0 -2.0520 1.3135 2.4443 C 0 0 0 0 0 0 -2.9011 3.6518 5.3602 C 0 0 0 0 0 0 -2.3725 3.0758 6.6864 C 0 0 0 0 0 0 -3.0565 3.6659 7.9221 C 0 0 0 0 0 0 -3.9816 4.4643 7.7910 O 0 0 0 0 0 0 -2.5632 3.2586 9.1048 N 0 0 0 0 0 0 -2.9701 3.6114 10.4210 C 0 0 0 0 0 0 -2.0591 3.3545 11.4689 C 0 0 0 0 0 0 -2.3967 3.6608 12.8016 C 0 0 0 0 0 0 -3.6526 4.2198 13.1006 C 0 0 0 0 0 0 -4.5723 4.4686 12.0658 C 0 0 0 0 0 0 -4.2374 4.1633 10.7321 C 0 0 0 0 0 0 -4.0648 4.5930 14.7327 Cl 0 0 0 0 0 0 -0.4058 1.7789 -3.1925 H 0 0 0 0 0 0 -0.8384 3.4825 -3.2525 H 0 0 0 0 0 0 0.4073 2.9339 -2.1497 H 0 0 0 0 0 0 -3.7665 1.9512 -1.4570 H 0 0 0 0 0 0 -3.2968 2.9571 -2.8180 H 0 0 0 0 0 0 -2.9065 1.2454 -2.8231 H 0 0 0 0 0 0 -0.8494 3.9887 -0.1652 H 0 0 0 0 0 0 -2.1395 4.5396 -1.2080 H 0 0 0 0 0 0 -2.5195 3.5323 0.1787 H 0 0 0 0 0 0 -1.9953 0.5557 -0.5694 H 0 0 0 0 0 0 0.5533 3.5133 2.1693 H 0 0 0 0 0 0 -0.6108 4.5257 4.1289 H 0 0 0 0 0 0 -3.6143 1.4226 3.9307 H 0 0 0 0 0 0 -2.4337 0.4205 1.9720 H 0 0 0 0 0 0 -2.7732 4.7356 5.3424 H 0 0 0 0 0 0 -3.9744 3.4742 5.2728 H 0 0 0 0 0 0 -2.5135 1.9946 6.6971 H 0 0 0 0 0 0 -1.3002 3.2597 6.7601 H 0 0 0 0 0 0 -1.7614 2.6517 9.0474 H 0 0 0 0 0 0 -1.0891 2.9266 11.2627 H 0 0 0 0 0 0 -1.6931 3.4676 13.5980 H 0 0 0 0 0 0 -5.5388 4.8925 12.2952 H 0 0 0 0 0 0 -4.9745 4.3563 9.9672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00667188 > -11.4474 > 7.48863e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00667188-142 $$$$ ZINC00667262 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.1975 1.4914 11.0687 C 0 0 0 0 0 0 -0.9080 2.8012 11.3973 C 0 0 0 0 0 0 -1.3973 3.6371 10.3574 C 0 0 0 0 0 0 -2.0491 4.8496 10.6898 C 0 0 0 0 0 0 -2.2275 5.2221 12.0335 C 0 0 0 0 0 0 -1.7420 4.3955 13.0604 C 0 0 0 0 0 0 -1.0801 3.1939 12.7496 C 0 0 0 0 0 0 -0.4782 2.2331 14.0550 Cl 0 0 0 0 0 0 -1.1620 3.2558 9.0050 N 0 0 0 0 0 0 -1.8583 3.5761 7.9005 C 0 0 0 0 0 0 -2.8684 4.2765 7.8947 O 0 0 0 0 0 0 -1.3273 2.9844 6.5927 C 0 0 0 0 0 0 -2.0316 3.5387 5.3413 C 0 0 0 0 0 0 -1.4696 2.9386 4.0664 C 0 0 0 0 0 0 -2.0339 1.7602 3.5318 C 0 0 0 0 0 0 -1.5057 1.1967 2.3532 C 0 0 0 0 0 0 -0.4128 1.8134 1.7146 C 0 0 0 0 0 0 0.1575 2.9875 2.2436 C 0 0 0 0 0 0 -0.3730 3.5506 3.4214 C 0 0 0 0 0 0 0.2357 1.1020 0.2034 S 0 0 0 0 0 0 0.5117 -0.3155 0.4736 O 0 0 0 0 0 0 1.2760 1.9845 -0.3447 O 0 0 0 0 0 0 -1.1248 1.1267 -0.8643 N 0 0 2 0 0 0 -1.6157 2.2943 -1.6197 C 0 0 0 0 0 0 -0.6946 2.5426 -2.8279 C 0 0 0 0 0 0 -3.0275 1.9484 -2.1241 C 0 0 0 0 0 0 -1.6950 3.5488 -0.7299 C 0 0 0 0 0 0 0.8665 1.6706 10.9140 H 0 0 0 0 0 0 -0.3036 0.7583 11.8674 H 0 0 0 0 0 0 -0.6070 1.0198 10.1760 H 0 0 0 0 0 0 -2.4135 5.5190 9.9242 H 0 0 0 0 0 0 -2.7294 6.1479 12.2743 H 0 0 0 0 0 0 -1.8708 4.6857 14.0929 H 0 0 0 0 0 0 -0.4057 2.6059 8.8667 H 0 0 0 0 0 0 -1.4467 1.9012 6.6309 H 0 0 0 0 0 0 -0.2578 3.1866 6.5263 H 0 0 0 0 0 0 -1.9320 4.6248 5.3028 H 0 0 0 0 0 0 -3.1031 3.3366 5.3905 H 0 0 0 0 0 0 -2.8700 1.2842 4.0245 H 0 0 0 0 0 0 -1.9242 0.2923 1.9374 H 0 0 0 0 0 0 0.9949 3.4491 1.7404 H 0 0 0 0 0 0 0.0656 4.4516 3.8264 H 0 0 0 0 0 0 -1.8128 0.4126 -0.6372 H 0 0 0 0 0 0 -0.6001 1.6505 -3.4482 H 0 0 0 0 0 0 -1.0780 3.3430 -3.4616 H 0 0 0 0 0 0 0.3108 2.8329 -2.5236 H 0 0 0 0 0 0 -3.7157 1.7588 -1.2993 H 0 0 0 0 0 0 -3.4476 2.7640 -2.7144 H 0 0 0 0 0 0 -3.0198 1.0619 -2.7601 H 0 0 0 0 0 0 -0.7081 3.8745 -0.4006 H 0 0 0 0 0 0 -2.1332 4.3865 -1.2736 H 0 0 0 0 0 0 -2.3095 3.3823 0.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00667262 > -8.14345 > 9.44794e-05 > 1 > 23_S_20_24_43 > 23_S_20_24_43 > ZINC00667262-143 $$$$ ZINC00667424 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0993 7.1033 -2.7442 C 0 0 0 0 0 0 -1.5490 5.9323 -1.9574 C 0 0 0 0 0 0 -1.6023 4.6347 -2.5042 C 0 0 0 0 0 0 -1.0793 3.5428 -1.7854 C 0 0 0 0 0 0 -0.4987 3.7350 -0.5141 C 0 0 0 0 0 0 -0.4681 5.0339 0.0385 C 0 0 0 0 0 0 -0.9877 6.1288 -0.6795 C 0 0 0 0 0 0 0.0918 2.5987 0.2000 C 0 0 0 0 0 0 1.3940 2.4860 0.7818 C 0 0 0 0 0 0 1.4320 1.2097 1.2721 C 0 0 0 0 0 0 0.2160 0.6372 0.9845 N 0 0 0 0 0 0 -0.0609 -0.3079 1.2187 H 0 0 0 0 0 0 -0.6052 1.4744 0.3236 N 0 0 0 0 0 0 2.4572 3.4875 0.8087 C 0 0 0 0 0 0 3.6674 3.1808 1.1147 N 0 0 0 0 0 0 4.5078 4.2913 1.0066 N 0 0 2 0 0 0 5.4246 4.5272 -0.4364 S 0 0 0 0 0 0 6.1284 5.8070 -0.2769 O 0 0 0 0 0 0 6.1700 3.2848 -0.6847 O 0 0 0 0 0 0 4.1684 4.7181 -1.7048 C 0 0 0 0 0 0 3.8849 3.6538 -2.5843 C 0 0 0 0 0 0 2.8761 3.8043 -3.5582 C 0 0 0 0 0 0 2.1569 5.0134 -3.6490 C 0 0 0 0 0 0 2.4400 6.0728 -2.7633 C 0 0 0 0 0 0 3.4505 5.9278 -1.7903 C 0 0 0 0 0 0 0.9379 5.2010 -4.8536 Cl 0 0 0 0 0 0 -3.1887 7.0661 -2.7618 H 0 0 0 0 0 0 -1.7956 8.0549 -2.3073 H 0 0 0 0 0 0 -1.7372 7.0731 -3.7725 H 0 0 0 0 0 0 -2.0340 4.4723 -3.4815 H 0 0 0 0 0 0 -1.1129 2.5506 -2.2122 H 0 0 0 0 0 0 -0.0465 5.1929 1.0199 H 0 0 0 0 0 0 -0.9542 7.1169 -0.2436 H 0 0 0 0 0 0 2.2183 0.6754 1.7862 H 0 0 0 0 0 0 2.1924 4.5094 0.5313 H 0 0 0 0 0 0 5.1490 4.3263 1.7980 H 0 0 0 0 0 0 4.4373 2.7288 -2.5021 H 0 0 0 0 0 0 2.6528 2.9939 -4.2368 H 0 0 0 0 0 0 1.8809 6.9945 -2.8338 H 0 0 0 0 0 0 3.6782 6.7322 -1.1059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00667424 > 15.0269 > 0.000122017 > 1 > 16_R_17_15_36 > 16_R_17_15_36 > ZINC00667424-144 $$$$ ZINC00667424 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3631 7.0186 -2.6082 C 0 0 0 0 0 0 -1.7053 5.8912 -1.8399 C 0 0 0 0 0 0 -1.6340 4.6032 -2.4058 C 0 0 0 0 0 0 -1.0125 3.5547 -1.7010 C 0 0 0 0 0 0 -0.4567 3.7796 -0.4238 C 0 0 0 0 0 0 -0.5449 5.0689 0.1433 C 0 0 0 0 0 0 -1.1642 6.1208 -0.5592 C 0 0 0 0 0 0 0.2158 2.6977 0.2853 C 0 0 0 0 0 0 1.4701 2.6037 0.8265 C 0 0 0 0 0 0 1.5191 1.2687 1.3278 C 0 0 0 0 0 0 0.3895 0.6013 1.1295 N 0 0 0 0 0 0 -1.3431 1.2538 0.2030 H 0 0 0 0 0 0 -0.3996 1.4839 0.4868 N 0 0 0 0 0 0 2.5137 3.6253 0.8350 C 0 0 0 0 0 0 3.7401 3.3391 1.0897 N 0 0 0 0 0 0 4.5515 4.4683 0.9588 N 0 0 2 0 0 0 5.4436 4.7067 -0.4989 S 0 0 0 0 0 0 6.0413 6.0459 -0.4073 O 0 0 0 0 0 0 6.2861 3.5182 -0.6930 O 0 0 0 0 0 0 4.1708 4.7334 -1.7644 C 0 0 0 0 0 0 3.9504 3.5956 -2.5663 C 0 0 0 0 0 0 2.9207 3.6102 -3.5295 C 0 0 0 0 0 0 2.1172 4.7579 -3.6862 C 0 0 0 0 0 0 2.3400 5.8932 -2.8807 C 0 0 0 0 0 0 3.3718 5.8841 -1.9193 C 0 0 0 0 0 0 0.8619 4.7737 -4.8678 Cl 0 0 0 0 0 0 -3.4481 6.9455 -2.5297 H 0 0 0 0 0 0 -2.0562 7.9917 -2.2238 H 0 0 0 0 0 0 -2.0909 6.9733 -3.6633 H 0 0 0 0 0 0 -2.0421 4.4174 -3.3895 H 0 0 0 0 0 0 -0.9437 2.5774 -2.1568 H 0 0 0 0 0 0 -0.1346 5.2545 1.1254 H 0 0 0 0 0 0 -1.2204 7.1022 -0.1101 H 0 0 0 0 0 0 2.3386 0.7697 1.8255 H 0 0 0 0 0 0 2.2177 4.6464 0.5866 H 0 0 0 0 0 0 5.2023 4.5254 1.7412 H 0 0 0 0 0 0 4.5647 2.7169 -2.4298 H 0 0 0 0 0 0 2.7451 2.7412 -4.1467 H 0 0 0 0 0 0 1.7178 6.7680 -3.0017 H 0 0 0 0 0 0 3.5526 6.7460 -1.2935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00667424 > 14.3882 > 0.000122833 > 1 > 16_R_17_15_36 > 16_R_17_15_36 > ZINC00667424-145 $$$$ ZINC00667624 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.5482 -1.4435 -1.7465 C 0 0 0 0 0 0 9.0924 -1.2184 -0.4162 N 0 0 0 0 0 0 10.3537 -0.9044 -0.0419 C 0 0 0 0 0 0 10.4886 -0.8132 1.2859 N 0 0 0 0 0 0 9.2430 -1.0559 1.8152 N 0 0 0 0 0 0 8.4544 -1.2881 0.7674 C 0 0 0 0 0 0 6.7318 -1.6393 0.8784 S 0 0 0 0 0 0 6.6614 -2.1858 2.6208 C 0 0 0 0 0 0 5.2957 -2.7257 3.0427 C 0 0 0 0 0 0 5.2134 -3.5354 3.9635 O 0 0 0 0 0 0 4.2375 -2.2680 2.3581 N 0 0 0 0 0 0 2.9537 -2.6700 2.5362 N 0 0 0 0 0 0 2.0365 -2.2884 1.7110 C 0 0 0 0 0 0 2.2352 -1.5417 0.4455 C 0 0 0 0 0 0 3.2812 -1.8881 -0.4425 C 0 0 0 0 0 0 3.4789 -1.1729 -1.6367 C 0 0 0 0 0 0 2.6145 -0.1175 -1.9751 C 0 0 0 0 0 0 1.5487 0.2181 -1.1198 C 0 0 0 0 0 0 1.3530 -0.4899 0.0844 C 0 0 0 0 0 0 0.3084 -0.1352 0.8913 O 0 0 0 0 0 0 4.9209 -1.6295 -2.7895 Br 0 0 0 0 0 0 11.4788 -0.6891 -0.9492 C 0 0 0 0 0 0 12.7100 -1.3342 -0.7035 C 0 0 0 0 0 0 13.8014 -1.1398 -1.5730 C 0 0 0 0 0 0 13.6681 -0.2951 -2.6919 C 0 0 0 0 0 0 12.4452 0.3583 -2.9387 C 0 0 0 0 0 0 11.3542 0.1636 -2.0686 C 0 0 0 0 0 0 8.0641 -0.5348 -2.1043 H 0 0 0 0 0 0 9.3378 -1.7317 -2.4401 H 0 0 0 0 0 0 7.8150 -2.2499 -1.7203 H 0 0 0 0 0 0 6.9234 -1.3556 3.2772 H 0 0 0 0 0 0 7.4052 -2.9674 2.7805 H 0 0 0 0 0 0 4.4020 -1.6090 1.6115 H 0 0 0 0 0 0 1.0047 -2.5285 1.9705 H 0 0 0 0 0 0 3.9414 -2.7131 -0.2166 H 0 0 0 0 0 0 2.7671 0.4287 -2.8946 H 0 0 0 0 0 0 0.8873 1.0253 -1.3985 H 0 0 0 0 0 0 -0.2086 0.5905 0.5761 H 0 0 0 0 0 0 12.8152 -1.9785 0.1584 H 0 0 0 0 0 0 14.7412 -1.6363 -1.3784 H 0 0 0 0 0 0 14.5063 -0.1440 -3.3572 H 0 0 0 0 0 0 12.3462 1.0127 -3.7928 H 0 0 0 0 0 0 10.4228 0.6769 -2.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00667624 > 8.60976 > 0.000111879 > 1 > ZINC00667624-146 $$$$ ZINC00668920 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.9929 4.4054 0.9854 C 0 0 0 0 0 0 10.0833 3.5254 0.1815 C 0 0 0 0 0 0 8.7372 3.1515 0.4421 C 0 0 0 0 0 0 8.3816 2.3398 -0.6016 C 0 0 0 0 0 0 9.4942 2.2344 -1.4222 N 0 0 0 0 0 0 10.5272 2.9729 -0.9404 N 0 0 0 0 0 0 9.6822 1.4882 -2.6529 C 0 0 0 0 0 0 7.0790 1.6469 -0.8043 C 0 0 0 0 0 0 6.9850 0.6880 -1.5728 O 0 0 0 0 0 0 6.0166 2.1611 -0.1652 N 0 0 0 0 0 0 4.7560 1.6670 -0.2547 N 0 0 0 0 0 0 3.7756 2.2119 0.3863 C 0 0 0 0 0 0 3.9389 3.4434 1.2590 C 0 0 0 0 0 0 2.4279 1.5958 0.2577 C 0 0 0 0 0 0 1.3409 2.0421 1.0469 C 0 0 0 0 0 0 0.0649 1.4582 0.9257 C 0 0 0 0 0 0 -0.1595 0.4107 0.0025 C 0 0 0 0 0 0 0.9194 -0.0473 -0.7795 C 0 0 0 0 0 0 2.1938 0.5383 -0.6555 C 0 0 0 0 0 0 -1.4116 -0.2387 -0.1683 N 0 0 0 0 0 0 -2.6354 0.1317 0.2419 C 0 0 0 0 0 0 -2.9098 1.2011 0.7839 O 0 0 0 0 0 0 -3.7178 -0.8430 -0.1195 C 0 0 0 0 0 0 -3.4770 -2.2345 -0.1532 C 0 0 0 0 0 0 -4.5406 -3.0901 -0.4852 C 0 0 0 0 0 0 -5.7775 -2.6497 -0.7772 N 0 0 0 0 0 0 -6.0097 -1.3245 -0.7313 C 0 0 0 0 0 0 -5.0179 -0.3869 -0.4079 C 0 0 0 0 0 0 7.8029 3.6469 1.8135 Cl 0 0 0 0 0 0 10.4273 5.1502 1.5447 H 0 0 0 0 0 0 11.5688 3.8172 1.6994 H 0 0 0 0 0 0 11.6973 4.9366 0.3450 H 0 0 0 0 0 0 8.8993 1.7476 -3.3659 H 0 0 0 0 0 0 10.6520 1.7166 -3.0966 H 0 0 0 0 0 0 9.6325 0.4192 -2.4443 H 0 0 0 0 0 0 6.1503 2.9439 0.4586 H 0 0 0 0 0 0 3.6992 3.2105 2.2966 H 0 0 0 0 0 0 4.9375 3.8736 1.2564 H 0 0 0 0 0 0 3.2636 4.2326 0.9273 H 0 0 0 0 0 0 1.4610 2.8386 1.7651 H 0 0 0 0 0 0 -0.7247 1.8312 1.5610 H 0 0 0 0 0 0 0.7845 -0.8502 -1.4897 H 0 0 0 0 0 0 2.9942 0.1621 -1.2775 H 0 0 0 0 0 0 -1.4090 -1.0945 -0.6991 H 0 0 0 0 0 0 -2.5151 -2.6575 0.0951 H 0 0 0 0 0 0 -4.3936 -4.1597 -0.5144 H 0 0 0 0 0 0 -7.0153 -1.0033 -0.9595 H 0 0 0 0 0 0 -5.2502 0.6687 -0.3759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00668920 > -19.1715 > 0.00010069 > 1 > ZINC00668920-147 $$$$ ZINC00670629 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7054 1.2171 1.0527 C 0 0 0 0 0 0 2.3066 0.5805 1.0940 C 0 0 0 0 0 0 1.1786 1.6076 0.9617 C 0 0 0 0 0 0 1.3513 2.7574 1.3596 O 0 0 0 0 0 0 0.0365 1.1522 0.4186 N 0 0 0 0 0 0 -1.1752 1.8484 0.1566 C 0 0 0 0 0 0 -1.2624 3.2563 0.0397 C 0 0 0 0 0 0 -2.4967 3.8743 -0.2412 C 0 0 0 0 0 0 -3.6666 3.0979 -0.4085 C 0 0 0 0 0 0 -3.5718 1.6927 -0.3190 C 0 0 0 0 0 0 -2.3381 1.0740 -0.0386 C 0 0 0 0 0 0 -4.9888 3.7374 -0.7230 C 0 0 0 0 0 0 -5.8570 3.1450 -1.3651 O 0 0 0 0 0 0 -5.1953 4.9516 -0.2098 N 0 0 0 0 0 0 -6.4129 5.6031 -0.4379 N 0 0 0 0 0 0 -6.6145 6.8217 0.0670 C 0 0 0 0 0 0 -5.7616 7.3969 0.7424 O 0 0 0 0 0 0 -7.9478 7.4359 -0.2452 C 0 0 0 0 0 0 -9.1240 6.6882 0.0012 C 0 0 0 0 0 0 -10.3940 7.2377 -0.2579 C 0 0 0 0 0 0 -10.5016 8.5449 -0.7648 C 0 0 0 0 0 0 -9.3389 9.2978 -1.0126 C 0 0 0 0 0 0 -8.0630 8.7554 -0.7572 C 0 0 0 0 0 0 -6.4038 9.9549 -1.2176 I 0 0 0 0 0 0 4.4835 0.4562 1.1093 H 0 0 0 0 0 0 3.8555 1.7816 0.1317 H 0 0 0 0 0 0 3.8518 1.9029 1.8885 H 0 0 0 0 0 0 2.1741 0.0448 2.0343 H 0 0 0 0 0 0 2.2253 -0.1555 0.2935 H 0 0 0 0 0 0 0.0245 0.1676 0.2097 H 0 0 0 0 0 0 -0.3907 3.8844 0.1501 H 0 0 0 0 0 0 -2.5257 4.9501 -0.3365 H 0 0 0 0 0 0 -4.4536 1.0844 -0.4662 H 0 0 0 0 0 0 -2.2987 -0.0035 0.0287 H 0 0 0 0 0 0 -4.5689 5.5028 0.3637 H 0 0 0 0 0 0 -7.0364 5.0555 -1.0175 H 0 0 0 0 0 0 -9.0587 5.6885 0.4075 H 0 0 0 0 0 0 -11.2859 6.6593 -0.0617 H 0 0 0 0 0 0 -11.4743 8.9715 -0.9634 H 0 0 0 0 0 0 -9.4231 10.3003 -1.4065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC00670629 > -9.05546 > 0.000161772 > 1 > ZINC00670629-148 $$$$ ZINC00670723 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 9.0549 1.8532 2.5929 C 0 0 0 0 0 0 8.5727 1.3831 1.2334 C 0 0 0 0 0 0 7.2153 1.5304 0.8781 C 0 0 0 0 0 0 6.7417 1.1019 -0.3782 C 0 0 0 0 0 0 7.6534 0.5154 -1.2904 C 0 0 0 0 0 0 9.0091 0.3664 -0.9401 C 0 0 0 0 0 0 9.4721 0.7973 0.3165 C 0 0 0 0 0 0 11.3133 0.5788 0.7532 Br 0 0 0 0 0 0 5.4016 1.2883 -0.6326 O 0 0 0 0 0 0 4.8879 0.8656 -1.8944 C 0 0 0 0 0 0 3.3875 1.1629 -1.9687 C 0 0 0 0 0 0 2.7450 0.8979 -2.9850 O 0 0 0 0 0 0 2.8098 1.7152 -0.8994 N 0 0 0 0 0 0 1.4404 2.0080 -0.9135 N 0 0 0 0 0 0 0.8763 2.6056 0.1387 C 0 0 0 0 0 0 1.5145 2.8861 1.1535 O 0 0 0 0 0 0 -0.6025 2.8514 0.0437 C 0 0 0 0 0 0 -1.2178 3.1586 -1.1918 C 0 0 0 0 0 0 -2.6042 3.4000 -1.2572 C 0 0 0 0 0 0 -3.4007 3.3392 -0.0941 C 0 0 0 0 0 0 -2.7806 3.0583 1.1467 C 0 0 0 0 0 0 -1.3941 2.8193 1.2114 C 0 0 0 0 0 0 -4.7889 3.6119 -0.2372 N 0 0 0 0 0 0 -5.8042 3.2994 0.5864 C 0 0 0 0 0 0 -5.6912 2.6749 1.6372 O 0 0 0 0 0 0 -7.1862 3.7523 0.1358 C 0 0 0 0 0 0 9.4770 1.0189 3.1542 H 0 0 0 0 0 0 9.8270 2.6146 2.4784 H 0 0 0 0 0 0 8.2431 2.2805 3.1817 H 0 0 0 0 0 0 6.5214 1.9778 1.5750 H 0 0 0 0 0 0 7.3425 0.1707 -2.2645 H 0 0 0 0 0 0 9.7015 -0.0811 -1.6376 H 0 0 0 0 0 0 5.0352 -0.2067 -2.0313 H 0 0 0 0 0 0 5.3860 1.3924 -2.7096 H 0 0 0 0 0 0 3.2573 1.9705 -0.0262 H 0 0 0 0 0 0 0.9942 1.6999 -1.7672 H 0 0 0 0 0 0 -0.6334 3.2218 -2.0983 H 0 0 0 0 0 0 -3.0500 3.6302 -2.2140 H 0 0 0 0 0 0 -3.3465 3.0306 2.0662 H 0 0 0 0 0 0 -0.9355 2.6098 2.1680 H 0 0 0 0 0 0 -5.0565 4.0636 -1.0960 H 0 0 0 0 0 0 -7.9345 3.4821 0.8818 H 0 0 0 0 0 0 -7.2130 4.8341 0.0062 H 0 0 0 0 0 0 -7.4584 3.2746 -0.8052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00670723 > -16.0579 > 9.68676e-05 > 1 > ZINC00670723-149 $$$$ ZINC00670957 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5720 -3.3607 0.9622 C 0 0 0 0 0 0 -1.6643 -2.4992 0.7396 C 0 0 0 0 0 0 -2.0928 -2.2360 -0.5742 C 0 0 0 0 0 0 -1.4622 -2.8613 -1.6665 C 0 0 0 0 0 0 -0.3723 -3.7261 -1.4441 C 0 0 0 0 0 0 0.0915 -3.9690 -0.1323 C 0 0 0 0 0 0 1.1887 -4.8569 0.0184 N 0 0 0 0 0 0 2.0562 -4.9809 1.0372 C 0 0 0 0 0 0 2.0376 -4.2958 2.0576 O 0 0 0 0 0 0 3.1399 -6.0485 0.8679 C 0 0 0 0 0 0 3.0361 -6.6409 -0.4277 O 0 0 0 0 0 0 3.9320 -7.6315 -0.7624 C 0 0 0 0 0 0 4.9605 -8.1007 0.0936 C 0 0 0 0 0 0 5.8331 -9.1205 -0.3354 C 0 0 0 0 0 0 5.6903 -9.6814 -1.6176 C 0 0 0 0 0 0 4.6727 -9.2218 -2.4729 C 0 0 0 0 0 0 3.8002 -8.2025 -2.0447 C 0 0 0 0 0 0 6.7601 -10.9288 -2.1393 Cl 0 0 0 0 0 0 -3.4753 -1.1285 -0.8508 S 0 0 0 0 0 0 -4.3747 -1.2223 0.3084 O 0 0 0 0 0 0 -3.9812 -1.3536 -2.2133 O 0 0 0 0 0 0 -2.7621 0.4545 -0.8227 N 0 0 0 0 0 0 -2.2317 1.0757 -2.0461 C 0 0 0 0 0 0 -0.8317 0.5694 -2.4363 C 0 0 0 0 0 0 0.2183 0.4964 -1.3100 C 0 0 0 0 0 0 0.0355 1.5024 -0.1609 C 0 0 0 0 0 0 -0.9985 1.0331 0.8785 C 0 0 0 0 0 0 -2.4712 1.1486 0.4442 C 0 0 0 0 0 0 -0.2663 -3.5475 1.9812 H 0 0 0 0 0 0 -2.1766 -2.0337 1.5690 H 0 0 0 0 0 0 -1.8186 -2.6702 -2.6682 H 0 0 0 0 0 0 0.1067 -4.1939 -2.2921 H 0 0 0 0 0 0 1.4077 -5.4586 -0.7631 H 0 0 0 0 0 0 4.1147 -5.5763 0.9991 H 0 0 0 0 0 0 3.0094 -6.7998 1.6482 H 0 0 0 0 0 0 5.1049 -7.6979 1.0844 H 0 0 0 0 0 0 6.6152 -9.4748 0.3200 H 0 0 0 0 0 0 4.5624 -9.6524 -3.4573 H 0 0 0 0 0 0 3.0216 -7.8563 -2.7083 H 0 0 0 0 0 0 -2.2112 2.1586 -1.9205 H 0 0 0 0 0 0 -2.9282 0.8959 -2.8666 H 0 0 0 0 0 0 -0.4552 1.2313 -3.2173 H 0 0 0 0 0 0 -0.9129 -0.4066 -2.9132 H 0 0 0 0 0 0 0.2407 -0.5125 -0.8975 H 0 0 0 0 0 0 1.2033 0.6391 -1.7560 H 0 0 0 0 0 0 0.9938 1.6034 0.3503 H 0 0 0 0 0 0 -0.2050 2.4969 -0.5380 H 0 0 0 0 0 0 -0.8737 1.6341 1.7801 H 0 0 0 0 0 0 -0.7722 0.0140 1.1870 H 0 0 0 0 0 0 -2.7471 2.1988 0.3435 H 0 0 0 0 0 0 -3.1160 0.7539 1.2305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00670957 > 4.95164 > 7.43997e-05 > 1 > ZINC00670957-150 $$$$ ZINC00670977 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5659 1.1620 4.3805 C 0 0 0 0 0 0 -2.4708 1.6532 5.3423 C 0 0 0 0 0 0 -1.9973 2.0542 6.6057 C 0 0 0 0 0 0 -0.6307 1.9455 6.9224 C 0 0 0 0 0 0 0.2745 1.4583 5.9590 C 0 0 0 0 0 0 -0.1871 1.0750 4.6750 C 0 0 0 0 0 0 0.6658 0.5616 3.6630 N 0 0 0 0 0 0 1.9909 0.7154 3.5015 C 0 0 0 0 0 0 2.7130 1.3745 4.2465 O 0 0 0 0 0 0 2.6021 0.0220 2.2814 C 0 0 0 0 0 0 1.5695 -0.5858 1.5038 O 0 0 0 0 0 0 1.9310 -1.2643 0.3615 C 0 0 0 0 0 0 3.2648 -1.3943 -0.1019 C 0 0 0 0 0 0 3.5405 -2.1086 -1.2848 C 0 0 0 0 0 0 2.4933 -2.6987 -2.0158 C 0 0 0 0 0 0 1.1675 -2.5746 -1.5630 C 0 0 0 0 0 0 0.8913 -1.8608 -0.3808 C 0 0 0 0 0 0 2.8344 -3.5717 -3.4630 Cl 0 0 0 0 0 0 -3.1459 2.6903 7.8253 S 0 0 0 0 0 0 -4.4945 2.2140 7.4836 O 0 0 0 0 0 0 -2.5829 2.4517 9.1624 O 0 0 0 0 0 0 -3.1171 4.4034 7.5489 N 0 0 0 0 0 0 -1.9800 5.2075 8.0403 C 0 0 0 0 0 0 -1.0155 5.5817 6.8997 C 0 0 0 0 0 0 -1.7588 6.2530 5.7388 C 0 0 0 0 0 0 -2.8876 5.3381 5.2494 C 0 0 0 0 0 0 -3.8454 4.9725 6.3978 C 0 0 0 0 0 0 -1.9416 0.8605 3.4134 H 0 0 0 0 0 0 -3.5257 1.7284 5.1213 H 0 0 0 0 0 0 -0.2855 2.2400 7.9028 H 0 0 0 0 0 0 1.3172 1.3785 6.2297 H 0 0 0 0 0 0 0.2324 0.0463 2.9097 H 0 0 0 0 0 0 3.3147 -0.7266 2.6307 H 0 0 0 0 0 0 3.1403 0.7669 1.6931 H 0 0 0 0 0 0 4.0972 -0.9573 0.4282 H 0 0 0 0 0 0 4.5580 -2.2051 -1.6341 H 0 0 0 0 0 0 0.3632 -3.0278 -2.1237 H 0 0 0 0 0 0 -0.1299 -1.7711 -0.0408 H 0 0 0 0 0 0 -2.3741 6.1129 8.5031 H 0 0 0 0 0 0 -1.4505 4.6716 8.8290 H 0 0 0 0 0 0 -0.4988 4.6932 6.5378 H 0 0 0 0 0 0 -0.2397 6.2482 7.2785 H 0 0 0 0 0 0 -1.0678 6.4705 4.9237 H 0 0 0 0 0 0 -2.1711 7.2084 6.0658 H 0 0 0 0 0 0 -2.4634 4.4339 4.8134 H 0 0 0 0 0 0 -3.4430 5.8293 4.4496 H 0 0 0 0 0 0 -4.6102 4.2760 6.0523 H 0 0 0 0 0 0 -4.3777 5.8631 6.7338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00670977 > 0.667166 > 8.83762e-05 > 1 > ZINC00670977-151 $$$$ ZINC00671024 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4197 0.6153 2.1590 C 0 0 0 0 0 0 -2.4884 0.4192 1.1199 C 0 0 0 0 0 0 -1.1888 0.9461 1.2365 C 0 0 0 0 0 0 -0.8069 1.6507 2.3937 C 0 0 0 0 0 0 -1.7374 1.8434 3.4342 C 0 0 0 0 0 0 -3.0525 1.3407 3.3199 C 0 0 0 0 0 0 -3.9326 1.5611 4.4119 N 0 0 0 0 0 0 -5.2758 1.5423 4.4476 C 0 0 0 0 0 0 -5.9973 1.3285 3.4758 O 0 0 0 0 0 0 -5.9137 1.8315 5.8086 C 0 0 0 0 0 0 -4.8976 2.1545 6.7593 O 0 0 0 0 0 0 -5.2835 2.4424 8.0494 C 0 0 0 0 0 0 -6.6285 2.4480 8.4984 C 0 0 0 0 0 0 -6.9294 2.7557 9.8400 C 0 0 0 0 0 0 -5.8964 3.0600 10.7453 C 0 0 0 0 0 0 -4.5595 3.0566 10.3082 C 0 0 0 0 0 0 -4.2582 2.7491 8.9672 C 0 0 0 0 0 0 -6.2683 3.4364 12.3863 Cl 0 0 0 0 0 0 -0.0073 0.7097 -0.0921 S 0 0 0 0 0 0 -0.3753 -0.5027 -0.8374 O 0 0 0 0 0 0 1.3476 0.8887 0.4500 O 0 0 0 0 0 0 -0.3166 2.0550 -1.1290 N 0 0 0 0 0 0 -1.5119 2.0955 -1.9753 C 0 0 0 0 0 0 -1.9844 3.5501 -1.9217 C 0 0 0 0 0 0 -0.7036 4.3355 -1.6513 C 0 0 0 0 0 0 0.1041 3.4039 -0.7460 C 0 0 0 0 0 0 -4.4069 0.1910 2.0483 H 0 0 0 0 0 0 -2.7619 -0.1376 0.2356 H 0 0 0 0 0 0 0.1992 2.0361 2.4746 H 0 0 0 0 0 0 -1.4314 2.3864 4.3168 H 0 0 0 0 0 0 -3.5175 1.8247 5.2946 H 0 0 0 0 0 0 -6.6127 2.6615 5.6942 H 0 0 0 0 0 0 -6.4711 0.9481 6.1235 H 0 0 0 0 0 0 -7.4507 2.2206 7.8372 H 0 0 0 0 0 0 -7.9554 2.7588 10.1777 H 0 0 0 0 0 0 -3.7661 3.2898 11.0029 H 0 0 0 0 0 0 -3.2287 2.7487 8.6409 H 0 0 0 0 0 0 -1.2324 1.8020 -2.9881 H 0 0 0 0 0 0 -2.2756 1.4005 -1.6252 H 0 0 0 0 0 0 -2.6811 3.6811 -1.0923 H 0 0 0 0 0 0 -2.4892 3.8630 -2.8363 H 0 0 0 0 0 0 -0.8890 5.3100 -1.1985 H 0 0 0 0 0 0 -0.1649 4.4968 -2.5863 H 0 0 0 0 0 0 -0.1407 3.5777 0.3021 H 0 0 0 0 0 0 1.1822 3.5201 -0.8671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00671024 > 8.13076 > 6.90154e-05 > 1 > ZINC00671024-152 $$$$ ZINC00671237 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9497 17.5629 -2.0187 C 0 0 0 0 0 0 1.8490 16.0441 -1.9822 C 0 0 0 0 0 0 1.3767 15.4525 -2.9486 O 0 0 0 0 0 0 2.3120 15.4552 -0.8660 N 0 0 0 0 0 0 2.3581 14.0757 -0.5225 C 0 0 0 0 0 0 3.1843 13.7089 0.5599 C 0 0 0 0 0 0 3.2750 12.3667 0.9749 C 0 0 0 0 0 0 2.5278 11.3624 0.3153 C 0 0 0 0 0 0 1.6968 11.7298 -0.7629 C 0 0 0 0 0 0 1.6062 13.0720 -1.1776 C 0 0 0 0 0 0 2.5611 9.9847 0.6612 N 0 0 0 0 0 0 3.1654 9.3481 1.6799 C 0 0 0 0 0 0 3.8412 9.8897 2.5520 O 0 0 0 0 0 0 2.9665 7.8306 1.7231 C 0 0 0 0 0 0 2.1178 7.4366 0.6473 O 0 0 0 0 0 0 1.8013 6.1036 0.4996 C 0 0 0 0 0 0 2.2774 5.0817 1.3561 C 0 0 0 0 0 0 1.9077 3.7422 1.1376 C 0 0 0 0 0 0 1.0605 3.4049 0.0646 C 0 0 0 0 0 0 0.6972 2.0580 -0.1438 C 0 0 0 0 0 0 -0.1490 1.7114 -1.2136 C 0 0 0 0 0 0 -0.6342 2.7103 -2.0776 C 0 0 0 0 0 0 -0.2743 4.0566 -1.8735 C 0 0 0 0 0 0 0.5755 4.4179 -0.8021 C 0 0 0 0 0 0 0.9510 5.7653 -0.5772 C 0 0 0 0 0 0 0.3278 7.1714 -1.7118 Br 0 0 0 0 0 0 2.9911 17.8794 -1.9625 H 0 0 0 0 0 0 1.5282 17.9479 -2.9478 H 0 0 0 0 0 0 1.3988 18.0046 -1.1885 H 0 0 0 0 0 0 2.7208 16.0807 -0.1913 H 0 0 0 0 0 0 3.7667 14.4523 1.0837 H 0 0 0 0 0 0 3.9294 12.1373 1.8014 H 0 0 0 0 0 0 1.1134 10.9849 -1.2847 H 0 0 0 0 0 0 0.9457 13.3050 -1.9989 H 0 0 0 0 0 0 2.0362 9.3586 0.0650 H 0 0 0 0 0 0 2.5229 7.5641 2.6835 H 0 0 0 0 0 0 3.9421 7.3489 1.6431 H 0 0 0 0 0 0 2.9284 5.2973 2.1894 H 0 0 0 0 0 0 2.2794 2.9735 1.8000 H 0 0 0 0 0 0 1.0648 1.2839 0.5144 H 0 0 0 0 0 0 -0.4261 0.6789 -1.3715 H 0 0 0 0 0 0 -1.2840 2.4450 -2.8993 H 0 0 0 0 0 0 -0.6609 4.8027 -2.5517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC00671237 > 10.9088 > 0.000153616 > 1 > ZINC00671237-153 $$$$ ZINC00671769 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.8510 3.5790 -0.8941 C 0 0 0 0 0 0 1.0947 2.0860 -0.8211 C 0 0 0 0 0 0 2.0413 1.4812 -1.6726 C 0 0 0 0 0 0 2.2695 0.0934 -1.6053 C 0 0 0 0 0 0 1.5634 -0.7008 -0.6733 C 0 0 0 0 0 0 0.5993 -0.0955 0.1590 C 0 0 0 0 0 0 0.3706 1.2926 0.0916 C 0 0 0 0 0 0 1.7181 -2.1102 -0.5989 N 0 0 0 0 0 0 2.8497 -2.8633 -0.5622 C 0 0 0 0 0 0 4.4324 -2.3561 -0.5643 S 0 0 0 0 0 0 2.5683 -4.1862 -0.4796 N 0 0 0 0 0 0 1.3230 -4.7384 -0.4519 N 0 0 0 0 0 0 1.2598 -6.0197 -0.3671 C 0 0 0 0 0 0 -0.0210 -6.7441 -0.3338 C 0 0 0 0 0 0 -1.2580 -6.0654 -0.4072 C 0 0 0 0 0 0 -2.4648 -6.7870 -0.3718 C 0 0 0 0 0 0 -2.4508 -8.1904 -0.2490 C 0 0 0 0 0 0 -1.2225 -8.8898 -0.1961 C 0 0 0 0 0 0 -0.0117 -8.1527 -0.2328 C 0 0 0 0 0 0 -1.2811 -10.2664 -0.1175 O 0 0 0 0 0 0 -0.0734 -10.9857 0.0806 C 0 0 0 0 0 0 -3.6391 -8.8757 -0.2384 O 0 0 0 0 0 0 -4.1542 -9.2751 0.9402 C 0 0 0 0 0 0 -3.7000 -9.0285 2.0578 O 0 0 0 0 0 0 -5.4241 -10.0933 0.7683 C 0 0 0 0 0 0 0.0768 3.7985 -1.6295 H 0 0 0 0 0 0 0.5296 3.9695 0.0719 H 0 0 0 0 0 0 1.7601 4.1071 -1.1834 H 0 0 0 0 0 0 2.5965 2.0759 -2.3833 H 0 0 0 0 0 0 2.9891 -0.3548 -2.2747 H 0 0 0 0 0 0 0.0367 -0.6902 0.8635 H 0 0 0 0 0 0 -0.3629 1.7441 0.7437 H 0 0 0 0 0 0 0.8734 -2.6436 -0.4568 H 0 0 0 0 0 0 3.3513 -4.8238 -0.4339 H 0 0 0 0 0 0 2.1768 -6.6100 -0.3169 H 0 0 0 0 0 0 -1.2927 -4.9887 -0.4919 H 0 0 0 0 0 0 -3.4071 -6.2624 -0.4293 H 0 0 0 0 0 0 0.9404 -8.6582 -0.1891 H 0 0 0 0 0 0 0.5987 -10.8786 -0.7717 H 0 0 0 0 0 0 0.4380 -10.6658 0.9896 H 0 0 0 0 0 0 -0.3013 -12.0462 0.1878 H 0 0 0 0 0 0 -6.1849 -9.5058 0.2556 H 0 0 0 0 0 0 -5.2164 -10.9881 0.1822 H 0 0 0 0 0 0 -5.8126 -10.3961 1.7404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00671769 > 8.35887 > 0.000131745 > 1 > ZINC00671769-154 $$$$ ZINC00672062 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.3546 -10.5982 -1.5443 C 0 0 0 0 0 0 2.7260 -10.1128 -2.7070 C 0 0 0 0 0 0 2.2490 -8.7885 -2.7508 C 0 0 0 0 0 0 2.3818 -7.9462 -1.6227 C 0 0 0 0 0 0 3.0334 -8.4312 -0.4691 C 0 0 0 0 0 0 3.5108 -9.7558 -0.4269 C 0 0 0 0 0 0 1.9679 -6.5869 -1.6409 N 0 0 0 0 0 0 0.7655 -6.0647 -2.0033 C 0 0 0 0 0 0 -0.6040 -6.9349 -2.4137 S 0 0 0 0 0 0 0.8724 -4.7089 -1.9734 N 0 0 0 0 0 0 -0.1352 -3.7288 -2.1824 C 0 0 0 0 0 0 -1.3636 -3.7491 -1.4794 C 0 0 0 0 0 0 -2.3125 -2.7272 -1.6806 C 0 0 0 0 0 0 -2.0214 -1.6658 -2.5577 C 0 0 0 0 0 0 -0.7991 -1.6340 -3.2566 C 0 0 0 0 0 0 0.1481 -2.6585 -3.0586 C 0 0 0 0 0 0 -3.2262 -0.3599 -2.8013 S 0 0 0 0 0 0 -4.5675 -0.9341 -2.6214 O 0 0 0 0 0 0 -2.8778 0.3661 -4.0318 O 0 0 0 0 0 0 -2.9495 0.7234 -1.4724 N 0 0 0 0 0 0 -1.9843 1.8285 -1.5745 C 0 0 0 0 0 0 -0.5240 1.3895 -1.3672 C 0 0 0 0 0 0 -0.2428 0.4636 -0.1671 C 0 0 0 0 0 0 -1.1967 0.6149 1.0303 C 0 0 0 0 0 0 -2.5124 -0.1622 0.8422 C 0 0 0 0 0 0 -3.5183 0.4700 -0.1370 C 0 0 0 0 0 0 3.7179 -11.6154 -1.5113 H 0 0 0 0 0 0 2.6081 -10.7552 -3.5675 H 0 0 0 0 0 0 1.7759 -8.4273 -3.6528 H 0 0 0 0 0 0 3.1601 -7.7974 0.3963 H 0 0 0 0 0 0 3.9961 -10.1271 0.4640 H 0 0 0 0 0 0 2.6278 -5.9507 -1.2267 H 0 0 0 0 0 0 1.8064 -4.3393 -1.9143 H 0 0 0 0 0 0 -1.5907 -4.5515 -0.7918 H 0 0 0 0 0 0 -3.2613 -2.7459 -1.1646 H 0 0 0 0 0 0 -0.5974 -0.8218 -3.9396 H 0 0 0 0 0 0 1.0837 -2.6227 -3.5975 H 0 0 0 0 0 0 -2.2441 2.6018 -0.8509 H 0 0 0 0 0 0 -2.0895 2.3038 -2.5510 H 0 0 0 0 0 0 0.0724 2.2955 -1.2529 H 0 0 0 0 0 0 -0.1488 0.9210 -2.2763 H 0 0 0 0 0 0 -0.2526 -0.5746 -0.4990 H 0 0 0 0 0 0 0.7800 0.6437 0.1661 H 0 0 0 0 0 0 -0.6967 0.2085 1.9104 H 0 0 0 0 0 0 -1.3862 1.6647 1.2565 H 0 0 0 0 0 0 -3.0045 -0.2419 1.8124 H 0 0 0 0 0 0 -2.2952 -1.1884 0.5517 H 0 0 0 0 0 0 -3.8948 1.4086 0.2711 H 0 0 0 0 0 0 -4.3923 -0.1758 -0.2310 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00672062 > 17.705 > 7.1695e-05 > 1 > ZINC00672062-155 $$$$ ZINC00672204 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.5863 9.0522 -1.6602 C 0 0 0 0 0 0 -6.4400 8.0367 -1.5946 C 0 0 0 0 0 0 -5.1737 8.7171 -1.2830 N 0 0 0 0 0 0 -4.3212 9.1177 -2.4142 C 0 0 0 0 0 0 -3.5655 7.9245 -3.0189 C 0 0 0 0 0 0 -4.5891 8.7844 0.3502 S 0 0 0 0 0 0 -5.7599 8.6902 1.2342 O 0 0 0 0 0 0 -3.6646 9.9244 0.4392 O 0 0 0 0 0 0 -3.6428 7.2688 0.5056 C 0 0 0 0 0 0 -2.2355 7.3143 0.4674 C 0 0 0 0 0 0 -1.4931 6.1214 0.5774 C 0 0 0 0 0 0 -2.1545 4.8853 0.7448 C 0 0 0 0 0 0 -3.5695 4.8475 0.7636 C 0 0 0 0 0 0 -4.3124 6.0400 0.6572 C 0 0 0 0 0 0 -1.3655 3.7046 0.7990 N 0 0 0 0 0 0 -1.4225 2.6787 1.6905 C 0 0 0 0 0 0 -2.3993 2.6080 3.0478 S 0 0 0 0 0 0 -0.5459 1.7218 1.2836 N 0 0 0 0 0 0 -0.1733 0.5163 1.9373 C 0 0 0 0 0 0 0.2789 0.4954 3.2770 C 0 0 0 0 0 0 0.6931 -0.7144 3.8670 C 0 0 0 0 0 0 0.6759 -1.9066 3.1183 C 0 0 0 0 0 0 0.2491 -1.8869 1.7766 C 0 0 0 0 0 0 -0.1662 -0.6776 1.1855 C 0 0 0 0 0 0 -7.6968 9.5779 -0.7106 H 0 0 0 0 0 0 -7.4144 9.7980 -2.4364 H 0 0 0 0 0 0 -8.5334 8.5577 -1.8759 H 0 0 0 0 0 0 -6.3631 7.4958 -2.5373 H 0 0 0 0 0 0 -6.6551 7.2939 -0.8262 H 0 0 0 0 0 0 -4.9391 9.5947 -3.1757 H 0 0 0 0 0 0 -3.6130 9.8787 -2.0835 H 0 0 0 0 0 0 -2.9066 7.4551 -2.2902 H 0 0 0 0 0 0 -4.2438 7.1610 -3.3984 H 0 0 0 0 0 0 -2.9449 8.2514 -3.8535 H 0 0 0 0 0 0 -1.7350 8.2649 0.3525 H 0 0 0 0 0 0 -0.4141 6.1675 0.5479 H 0 0 0 0 0 0 -4.0928 3.9079 0.8713 H 0 0 0 0 0 0 -5.3912 6.0207 0.6964 H 0 0 0 0 0 0 -0.5877 3.6943 0.1607 H 0 0 0 0 0 0 -0.1850 1.8110 0.3489 H 0 0 0 0 0 0 0.3053 1.4041 3.8615 H 0 0 0 0 0 0 1.0236 -0.7252 4.8955 H 0 0 0 0 0 0 0.9916 -2.8347 3.5731 H 0 0 0 0 0 0 0.2391 -2.8011 1.2010 H 0 0 0 0 0 0 -0.4914 -0.6788 0.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00672204 > 9.9827 > 0.000133285 > 1 > ZINC00672204-156 $$$$ ZINC00672205 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 7.4319 5.6346 0.1491 C 0 0 0 0 0 0 6.1603 4.8038 -0.0567 C 0 0 0 0 0 0 6.3672 3.4283 0.4218 N 0 0 0 0 0 0 6.7952 2.4229 -0.5645 C 0 0 0 0 0 0 5.6362 1.9658 -1.4633 C 0 0 0 0 0 0 5.8564 2.9638 2.0145 S 0 0 0 0 0 0 5.8634 4.1777 2.8437 O 0 0 0 0 0 0 6.6401 1.7807 2.3998 O 0 0 0 0 0 0 4.1526 2.4629 1.7647 C 0 0 0 0 0 0 3.8213 1.0940 1.7380 C 0 0 0 0 0 0 2.4838 0.7012 1.5305 C 0 0 0 0 0 0 1.4739 1.6746 1.3689 C 0 0 0 0 0 0 1.8194 3.0473 1.3785 C 0 0 0 0 0 0 3.1558 3.4410 1.5893 C 0 0 0 0 0 0 0.1490 1.2297 1.1114 N 0 0 0 0 0 0 -1.0124 1.6172 1.7044 C 0 0 0 0 0 0 -1.1550 2.6718 2.9960 S 0 0 0 0 0 0 -2.0390 0.9968 1.0632 N 0 0 0 0 0 0 -3.4234 1.0091 1.3824 C 0 0 0 0 0 0 -3.9002 0.6633 2.6685 C 0 0 0 0 0 0 -5.2845 0.6367 2.9273 C 0 0 0 0 0 0 -6.1991 0.9363 1.9011 C 0 0 0 0 0 0 -5.7305 1.2579 0.6138 C 0 0 0 0 0 0 -4.3465 1.2862 0.3518 C 0 0 0 0 0 0 -7.5289 0.9069 2.1484 F 0 0 0 0 0 0 8.2742 5.2180 -0.4033 H 0 0 0 0 0 0 7.2860 6.6608 -0.1882 H 0 0 0 0 0 0 7.7087 5.6697 1.2037 H 0 0 0 0 0 0 5.8768 4.8055 -1.1087 H 0 0 0 0 0 0 5.3345 5.2607 0.4890 H 0 0 0 0 0 0 7.5995 2.8386 -1.1724 H 0 0 0 0 0 0 7.2253 1.5651 -0.0454 H 0 0 0 0 0 0 5.9832 1.2238 -2.1828 H 0 0 0 0 0 0 4.8363 1.5063 -0.8849 H 0 0 0 0 0 0 5.2083 2.7921 -2.0300 H 0 0 0 0 0 0 4.5967 0.3544 1.8759 H 0 0 0 0 0 0 2.2407 -0.3513 1.5130 H 0 0 0 0 0 0 1.0625 3.8059 1.2368 H 0 0 0 0 0 0 3.4218 4.4869 1.6233 H 0 0 0 0 0 0 0.0895 0.4393 0.4914 H 0 0 0 0 0 0 -1.8199 0.5584 0.1844 H 0 0 0 0 0 0 -3.2098 0.4239 3.4647 H 0 0 0 0 0 0 -5.6476 0.3857 3.9127 H 0 0 0 0 0 0 -6.4383 1.4825 -0.1701 H 0 0 0 0 0 0 -4.0030 1.5358 -0.6413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00672205 > 5.04592 > 9.46753e-05 > 1 > ZINC00672205-157 $$$$ ZINC00672384 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.9243 1.1781 8.2851 C 0 0 0 0 0 0 -5.3199 0.8217 9.5894 C 0 0 0 0 0 0 -4.4502 1.0366 10.6747 C 0 0 0 0 0 0 -3.1856 1.6139 10.4581 C 0 0 0 0 0 0 -2.7873 1.9721 9.1554 C 0 0 0 0 0 0 -3.6483 1.7362 8.0583 C 0 0 0 0 0 0 -3.3098 2.1302 6.7359 N 0 0 0 0 0 0 -2.1857 1.8460 6.0248 C 0 0 0 0 0 0 -0.9447 0.8343 6.5119 S 0 0 0 0 0 0 -2.2476 2.5282 4.8496 N 0 0 0 0 0 0 -1.3541 2.4847 3.7453 C 0 0 0 0 0 0 -0.9732 1.2667 3.1324 C 0 0 0 0 0 0 -0.1221 1.2733 2.0094 C 0 0 0 0 0 0 0.3279 2.4985 1.4819 C 0 0 0 0 0 0 -0.0610 3.7159 2.0733 C 0 0 0 0 0 0 -0.9094 3.7083 3.1988 C 0 0 0 0 0 0 1.4001 2.5117 0.0438 S 0 0 0 0 0 0 2.1273 1.2356 -0.0131 O 0 0 0 0 0 0 2.1104 3.7981 0.0015 O 0 0 0 0 0 0 0.2820 2.5131 -1.2715 N 0 0 0 0 0 0 -0.4520 1.3017 -1.6440 C 0 0 0 0 0 0 -1.8442 1.7934 -2.0479 C 0 0 0 0 0 0 -1.5994 3.2235 -2.5239 C 0 0 0 0 0 0 -0.4743 3.7182 -1.6134 C 0 0 0 0 0 0 -4.8346 0.6962 11.9264 F 0 0 0 0 0 0 -5.6031 1.0058 7.4628 H 0 0 0 0 0 0 -6.2907 0.3822 9.7637 H 0 0 0 0 0 0 -2.5226 1.7818 11.2938 H 0 0 0 0 0 0 -1.8158 2.4212 9.0054 H 0 0 0 0 0 0 -4.0546 2.5854 6.2353 H 0 0 0 0 0 0 -2.9462 3.2502 4.7909 H 0 0 0 0 0 0 -1.3199 0.3214 3.5255 H 0 0 0 0 0 0 0.1915 0.3466 1.5514 H 0 0 0 0 0 0 0.2989 4.6470 1.6598 H 0 0 0 0 0 0 -1.1991 4.6477 3.6468 H 0 0 0 0 0 0 0.0633 0.8244 -2.4787 H 0 0 0 0 0 0 -0.4888 0.5869 -0.8214 H 0 0 0 0 0 0 -2.4998 1.8007 -1.1762 H 0 0 0 0 0 0 -2.3070 1.1661 -2.8105 H 0 0 0 0 0 0 -2.4914 3.8485 -2.4729 H 0 0 0 0 0 0 -1.2555 3.2139 -3.5594 H 0 0 0 0 0 0 -0.8793 4.1636 -0.7044 H 0 0 0 0 0 0 0.1715 4.4544 -2.0947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00672384 > 15.9405 > 0.00010732 > 1 > ZINC00672384-158 $$$$ ZINC00672495 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.8761 0.3729 1.3317 C 0 0 0 0 0 0 3.7370 1.3979 1.2495 C 0 0 0 0 0 0 2.3488 0.7384 1.1411 C 0 0 0 0 0 0 1.2047 1.7491 1.0029 C 0 0 0 0 0 0 1.3527 2.9018 1.4029 O 0 0 0 0 0 0 0.0746 1.2741 0.4512 N 0 0 0 0 0 0 -1.1471 1.9493 0.1810 C 0 0 0 0 0 0 -1.2565 3.3552 0.0588 C 0 0 0 0 0 0 -2.4992 3.9521 -0.2305 C 0 0 0 0 0 0 -3.6555 3.1563 -0.4009 C 0 0 0 0 0 0 -3.5383 1.7531 -0.3060 C 0 0 0 0 0 0 -2.2961 1.1554 -0.0174 C 0 0 0 0 0 0 -4.9863 3.7731 -0.7243 C 0 0 0 0 0 0 -5.8424 3.1637 -1.3668 O 0 0 0 0 0 0 -5.2149 4.9863 -0.2180 N 0 0 0 0 0 0 -6.4423 5.6159 -0.4547 N 0 0 0 0 0 0 -6.6695 6.8301 0.0507 C 0 0 0 0 0 0 -5.8334 7.4173 0.7366 O 0 0 0 0 0 0 -8.0113 7.4211 -0.2680 C 0 0 0 0 0 0 -9.1770 6.6561 -0.0251 C 0 0 0 0 0 0 -10.4540 7.1874 -0.2896 C 0 0 0 0 0 0 -10.5783 8.4927 -0.7984 C 0 0 0 0 0 0 -9.4254 9.2617 -1.0430 C 0 0 0 0 0 0 -8.1433 8.7375 -0.7822 C 0 0 0 0 0 0 -6.6365 9.8333 -1.1949 Br 0 0 0 0 0 0 5.8418 0.8732 1.4114 H 0 0 0 0 0 0 4.7656 -0.2722 2.2039 H 0 0 0 0 0 0 4.9046 -0.2611 0.4449 H 0 0 0 0 0 0 3.9004 2.0526 0.3919 H 0 0 0 0 0 0 3.7700 2.0408 2.1309 H 0 0 0 0 0 0 2.1592 0.1296 2.0255 H 0 0 0 0 0 0 2.3350 0.0667 0.2821 H 0 0 0 0 0 0 0.0811 0.2894 0.2423 H 0 0 0 0 0 0 -0.3955 3.9977 0.1714 H 0 0 0 0 0 0 -2.5451 5.0270 -0.3297 H 0 0 0 0 0 0 -4.4093 1.1300 -0.4556 H 0 0 0 0 0 0 -2.2396 0.0790 0.0538 H 0 0 0 0 0 0 -4.6000 5.5510 0.3549 H 0 0 0 0 0 0 -7.0501 5.0569 -1.0401 H 0 0 0 0 0 0 -9.0981 5.6581 0.3826 H 0 0 0 0 0 0 -11.3384 6.5964 -0.0961 H 0 0 0 0 0 0 -11.5562 8.9053 -1.0012 H 0 0 0 0 0 0 -9.5199 10.2624 -1.4390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC00672495 > -3.47404 > 0.000212838 > 1 > ZINC00672495-159 $$$$ ZINC00672642 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.5581 3.3271 -1.2811 C 0 0 0 0 0 0 0.6233 2.1513 -2.2376 C 0 0 0 0 0 0 1.2793 2.2946 -3.4785 C 0 0 0 0 0 0 1.3466 1.2120 -4.3737 C 0 0 0 0 0 0 0.7577 -0.0175 -4.0303 C 0 0 0 0 0 0 0.1017 -0.1663 -2.7932 C 0 0 0 0 0 0 0.0282 0.9189 -1.8834 C 0 0 0 0 0 0 -0.5954 0.8507 -0.6565 O 0 0 0 0 0 0 -1.2035 -0.3827 -0.2710 C 0 0 0 0 0 0 -1.8305 -0.2343 1.1174 C 0 0 0 0 0 0 -2.3578 -1.2092 1.6486 O 0 0 0 0 0 0 -1.7437 0.9885 1.6683 N 0 0 0 0 0 0 -2.2007 1.4652 2.9258 C 0 0 0 0 0 0 -1.7015 2.7140 3.3586 C 0 0 0 0 0 0 -2.1123 3.2604 4.5904 C 0 0 0 0 0 0 -3.0278 2.5567 5.3947 C 0 0 0 0 0 0 -3.5450 1.3190 4.9707 C 0 0 0 0 0 0 -3.1355 0.7741 3.7373 C 0 0 0 0 0 0 -3.5521 3.2371 6.9692 S 0 0 0 0 0 0 -3.1278 4.6420 7.0586 O 0 0 0 0 0 0 -4.9578 2.8713 7.1971 O 0 0 0 0 0 0 -2.6467 2.3448 8.1142 N 0 0 0 0 0 0 -1.2604 2.2561 8.1642 C 0 0 0 0 0 0 -0.5241 2.6576 7.2681 O 0 0 0 0 0 0 -0.6954 1.6085 9.4206 C 0 0 0 0 0 0 2.1495 1.3920 -5.8891 Cl 0 0 0 0 0 0 1.0373 3.0710 -0.3359 H 0 0 0 0 0 0 1.0599 4.2052 -1.6884 H 0 0 0 0 0 0 -0.4801 3.5926 -1.0804 H 0 0 0 0 0 0 1.7352 3.2346 -3.7527 H 0 0 0 0 0 0 0.8103 -0.8478 -4.7189 H 0 0 0 0 0 0 -0.3363 -1.1269 -2.5700 H 0 0 0 0 0 0 -1.9867 -0.6648 -0.9761 H 0 0 0 0 0 0 -0.4630 -1.1831 -0.2334 H 0 0 0 0 0 0 -1.2287 1.6382 1.0910 H 0 0 0 0 0 0 -0.9910 3.2617 2.7567 H 0 0 0 0 0 0 -1.7200 4.2073 4.9328 H 0 0 0 0 0 0 -4.2580 0.7969 5.5917 H 0 0 0 0 0 0 -3.5587 -0.1719 3.4346 H 0 0 0 0 0 0 -3.2375 2.0175 8.8715 H 0 0 0 0 0 0 -1.0601 0.5868 9.5232 H 0 0 0 0 0 0 0.3934 1.5787 9.3715 H 0 0 0 0 0 0 -0.9802 2.1782 10.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00672642 > -33.4257 > 7.49625e-05 > 1 > ZINC00672642-160 $$$$ ZINC00672667 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0812 4.9978 0.9703 C 0 0 0 0 0 0 -3.0048 3.9873 0.6320 C 0 0 0 0 0 0 -1.8792 4.3760 -0.1198 C 0 0 0 0 0 0 -0.8830 3.4340 -0.4355 C 0 0 0 0 0 0 -0.9992 2.0965 -0.0006 C 0 0 0 0 0 0 -2.1357 1.7012 0.7446 C 0 0 0 0 0 0 -3.1314 2.6503 1.0583 C 0 0 0 0 0 0 -2.2954 0.2692 1.2265 C 0 0 0 0 0 0 -0.0455 1.1962 -0.2949 N 0 0 0 0 0 0 1.6621 1.3899 -0.2121 S 0 0 0 0 0 0 2.1858 0.0201 -0.1170 O 0 0 0 0 0 0 2.0300 2.2821 -1.3214 O 0 0 0 0 0 0 1.9032 2.2265 1.3539 C 0 0 0 0 0 0 2.0963 3.6201 1.3849 C 0 0 0 0 0 0 2.2582 4.2746 2.6221 C 0 0 0 0 0 0 2.2199 3.5432 3.8302 C 0 0 0 0 0 0 2.0381 2.1380 3.7844 C 0 0 0 0 0 0 1.8764 1.4827 2.5475 C 0 0 0 0 0 0 2.4001 4.2728 5.0355 N 0 0 0 0 0 0 2.1207 3.9290 6.3044 C 0 0 0 0 0 0 1.6290 2.8565 6.6484 O 0 0 0 0 0 0 2.4392 4.9833 7.3674 C 0 0 0 0 0 0 2.9235 6.1717 6.7399 O 0 0 0 0 0 0 3.2652 7.2370 7.5428 C 0 0 0 0 0 0 3.1642 7.2357 8.9572 C 0 0 0 0 0 0 3.5376 8.3746 9.6980 C 0 0 0 0 0 0 4.0139 9.5228 9.0392 C 0 0 0 0 0 0 4.1173 9.5323 7.6366 C 0 0 0 0 0 0 3.7442 8.3942 6.8955 C 0 0 0 0 0 0 4.4695 10.9147 9.9490 Cl 0 0 0 0 0 0 -4.8725 4.9689 0.2209 H 0 0 0 0 0 0 -4.5219 4.7841 1.9445 H 0 0 0 0 0 0 -3.6738 6.0088 1.0008 H 0 0 0 0 0 0 -1.7760 5.3946 -0.4644 H 0 0 0 0 0 0 -0.0348 3.7470 -1.0268 H 0 0 0 0 0 0 -3.9989 2.3533 1.6298 H 0 0 0 0 0 0 -1.4467 -0.0212 1.8467 H 0 0 0 0 0 0 -3.2003 0.1479 1.8222 H 0 0 0 0 0 0 -2.3592 -0.4128 0.3782 H 0 0 0 0 0 0 -0.3139 0.2346 -0.1777 H 0 0 0 0 0 0 2.1139 4.1770 0.4594 H 0 0 0 0 0 0 2.4026 5.3452 2.6319 H 0 0 0 0 0 0 2.0246 1.5394 4.6830 H 0 0 0 0 0 0 1.7333 0.4128 2.5069 H 0 0 0 0 0 0 2.7454 5.2187 4.9529 H 0 0 0 0 0 0 1.5296 5.1894 7.9338 H 0 0 0 0 0 0 3.1871 4.5731 8.0476 H 0 0 0 0 0 0 2.8040 6.3763 9.5017 H 0 0 0 0 0 0 3.4590 8.3692 10.7753 H 0 0 0 0 0 0 4.4831 10.4134 7.1303 H 0 0 0 0 0 0 3.8272 8.4107 5.8189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00672667 > -15.964 > 8.44008e-05 > 1 > ZINC00672667-161 $$$$ ZINC00672673 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.1608 -7.6306 4.3891 C 0 0 0 0 0 0 -1.0676 -8.1331 3.4690 C 0 0 0 0 0 0 -1.3127 -8.2766 2.0897 C 0 0 0 0 0 0 -0.2971 -8.7498 1.2388 C 0 0 0 0 0 0 0.9739 -9.0805 1.7558 C 0 0 0 0 0 0 1.2180 -8.9485 3.1438 C 0 0 0 0 0 0 0.1957 -8.4732 3.9921 C 0 0 0 0 0 0 2.5718 -9.3015 3.7365 C 0 0 0 0 0 0 1.9488 -9.5273 0.9452 N 0 0 0 0 0 0 2.3736 -8.9693 -0.6262 S 0 0 0 0 0 0 1.3023 -9.4210 -1.5262 O 0 0 0 0 0 0 3.7670 -9.3996 -0.8066 O 0 0 0 0 0 0 2.3215 -7.1864 -0.4565 C 0 0 0 0 0 0 3.3809 -6.5213 0.1866 C 0 0 0 0 0 0 3.3334 -5.1225 0.3501 C 0 0 0 0 0 0 2.2259 -4.3826 -0.1372 C 0 0 0 0 0 0 1.1666 -5.0665 -0.7753 C 0 0 0 0 0 0 1.2134 -6.4652 -0.9381 C 0 0 0 0 0 0 2.0943 -2.9746 0.0057 N 0 0 0 0 0 0 3.0204 -2.0554 0.3277 C 0 0 0 0 0 0 4.2214 -2.2794 0.4601 O 0 0 0 0 0 0 2.4970 -0.6496 0.4158 C 0 0 0 0 0 0 3.3086 0.4275 -0.0052 C 0 0 0 0 0 0 2.8404 1.7538 0.0833 C 0 0 0 0 0 0 1.5598 2.0152 0.6051 C 0 0 0 0 0 0 0.7501 0.9505 1.0436 C 0 0 0 0 0 0 1.2165 -0.3768 0.9550 C 0 0 0 0 0 0 0.9852 3.6373 0.7144 Cl 0 0 0 0 0 0 -2.7070 -8.4714 4.8174 H 0 0 0 0 0 0 -1.7414 -7.0415 5.2052 H 0 0 0 0 0 0 -2.8686 -7.0008 3.8494 H 0 0 0 0 0 0 -2.2813 -8.0338 1.6775 H 0 0 0 0 0 0 -0.5101 -8.8701 0.1866 H 0 0 0 0 0 0 0.3789 -8.3699 5.0520 H 0 0 0 0 0 0 3.3604 -8.7166 3.2622 H 0 0 0 0 0 0 2.6035 -9.0977 4.8071 H 0 0 0 0 0 0 2.7857 -10.3607 3.5912 H 0 0 0 0 0 0 2.7249 -9.9697 1.4062 H 0 0 0 0 0 0 4.2227 -7.0899 0.5541 H 0 0 0 0 0 0 4.1569 -4.6439 0.8590 H 0 0 0 0 0 0 0.3086 -4.5273 -1.1500 H 0 0 0 0 0 0 0.4052 -6.9913 -1.4253 H 0 0 0 0 0 0 1.1856 -2.5901 -0.1935 H 0 0 0 0 0 0 4.2973 0.2345 -0.3990 H 0 0 0 0 0 0 3.4652 2.5717 -0.2447 H 0 0 0 0 0 0 -0.2269 1.1572 1.4557 H 0 0 0 0 0 0 0.5880 -1.1761 1.3201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00672673 > -9.91909 > 9.37909e-05 > 1 > ZINC00672673-162 $$$$ ZINC00672833 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4885 8.4856 -1.5244 C 0 0 0 0 0 0 -2.3821 7.2672 -2.2452 O 0 0 0 0 0 0 -1.7584 6.2019 -1.6344 C 0 0 0 0 0 0 -1.6939 4.9976 -2.3619 C 0 0 0 0 0 0 -1.0642 3.8602 -1.8207 C 0 0 0 0 0 0 -0.4815 3.9103 -0.5384 C 0 0 0 0 0 0 -0.5560 5.1091 0.2014 C 0 0 0 0 0 0 -1.1865 6.2473 -0.3389 C 0 0 0 0 0 0 0.2197 2.7400 -0.0025 C 0 0 0 0 0 0 1.5512 2.6567 0.5124 C 0 0 0 0 0 0 1.7037 1.3361 0.8337 C 0 0 0 0 0 0 0.5199 0.7122 0.5182 N 0 0 0 0 0 0 0.3227 -0.2735 0.6384 H 0 0 0 0 0 0 -0.3888 1.5598 -0.0001 N 0 0 0 0 0 0 2.5360 3.7294 0.6228 C 0 0 0 0 0 0 3.7792 3.4903 0.8454 N 0 0 0 0 0 0 4.5233 4.6716 0.8050 N 0 0 2 0 0 0 5.3854 5.0799 -0.6332 S 0 0 0 0 0 0 5.8983 6.4429 -0.4385 O 0 0 0 0 0 0 6.2995 3.9651 -0.9202 O 0 0 0 0 0 0 4.1025 5.1223 -1.8889 C 0 0 0 0 0 0 3.9734 4.0537 -2.7986 C 0 0 0 0 0 0 2.9328 4.0698 -3.7498 C 0 0 0 0 0 0 2.0273 5.1494 -3.7871 C 0 0 0 0 0 0 2.1596 6.2162 -2.8752 C 0 0 0 0 0 0 3.2025 6.2066 -1.9256 C 0 0 0 0 0 0 0.7584 5.1644 -4.9535 Cl 0 0 0 0 0 0 -3.0582 8.3554 -0.6032 H 0 0 0 0 0 0 -1.5059 8.8960 -1.2883 H 0 0 0 0 0 0 -3.0138 9.2197 -2.1352 H 0 0 0 0 0 0 -2.1265 4.9487 -3.3506 H 0 0 0 0 0 0 -1.0170 2.9461 -2.3950 H 0 0 0 0 0 0 -0.1289 5.1568 1.1922 H 0 0 0 0 0 0 -1.2186 7.1433 0.2614 H 0 0 0 0 0 0 2.5491 0.8037 1.2461 H 0 0 0 0 0 0 2.1808 4.7513 0.4757 H 0 0 0 0 0 0 5.1758 4.7068 1.5872 H 0 0 0 0 0 0 4.6647 3.2244 -2.7536 H 0 0 0 0 0 0 2.8250 3.2534 -4.4491 H 0 0 0 0 0 0 1.4577 7.0373 -2.9056 H 0 0 0 0 0 0 3.3134 7.0154 -1.2180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00672833 > 17.0197 > 8.98212e-05 > 1 > 17_R_18_16_37 > 17_R_18_16_37 > ZINC00672833-163 $$$$ ZINC00672833 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.7444 8.4155 -1.2844 C 0 0 0 0 0 0 -2.5822 7.2153 -2.0259 O 0 0 0 0 0 0 -1.8733 6.1849 -1.4503 C 0 0 0 0 0 0 -1.7347 5.0057 -2.2074 C 0 0 0 0 0 0 -1.0190 3.9034 -1.7023 C 0 0 0 0 0 0 -0.4230 3.9626 -0.4264 C 0 0 0 0 0 0 -0.5658 5.1385 0.3387 C 0 0 0 0 0 0 -1.2829 6.2418 -0.1641 C 0 0 0 0 0 0 0.3475 2.8345 0.0813 C 0 0 0 0 0 0 1.6406 2.7419 0.5211 C 0 0 0 0 0 0 1.7885 1.3583 0.8368 C 0 0 0 0 0 0 0.6803 0.6601 0.6240 N 0 0 0 0 0 0 -1.1430 1.3266 -0.0952 H 0 0 0 0 0 0 -0.1942 1.5722 0.1567 N 0 0 0 0 0 0 2.6317 3.8120 0.5908 C 0 0 0 0 0 0 3.8848 3.5682 0.7367 N 0 0 0 0 0 0 4.6285 4.7477 0.6598 N 0 0 2 0 0 0 5.4267 5.1468 -0.8173 S 0 0 0 0 0 0 5.8989 6.5310 -0.6759 O 0 0 0 0 0 0 6.3669 4.0561 -1.1110 O 0 0 0 0 0 0 4.0981 5.1137 -2.0242 C 0 0 0 0 0 0 3.9288 3.9849 -2.8509 C 0 0 0 0 0 0 2.8481 3.9384 -3.7549 C 0 0 0 0 0 0 1.9433 5.0167 -3.8287 C 0 0 0 0 0 0 2.1185 6.1461 -3.0031 C 0 0 0 0 0 0 3.2007 6.1980 -2.1001 C 0 0 0 0 0 0 0.6174 4.9507 -4.9282 Cl 0 0 0 0 0 0 -3.2840 8.2391 -0.3530 H 0 0 0 0 0 0 -1.7828 8.8809 -1.0637 H 0 0 0 0 0 0 -3.3262 9.1254 -1.8724 H 0 0 0 0 0 0 -2.1743 4.9523 -3.1932 H 0 0 0 0 0 0 -0.9100 3.0179 -2.3119 H 0 0 0 0 0 0 -0.1213 5.1968 1.3217 H 0 0 0 0 0 0 -1.3644 7.1209 0.4566 H 0 0 0 0 0 0 2.6645 0.8455 1.2084 H 0 0 0 0 0 0 2.2705 4.8365 0.4791 H 0 0 0 0 0 0 5.3165 4.7806 1.4111 H 0 0 0 0 0 0 4.6188 3.1566 -2.7742 H 0 0 0 0 0 0 2.7089 3.0738 -4.3875 H 0 0 0 0 0 0 1.4192 6.9677 -3.0619 H 0 0 0 0 0 0 3.3437 7.0538 -1.4563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00672833 > 15.6413 > 0.000117083 > 1 > 17_R_18_16_37 > 17_R_18_16_37 > ZINC00672833-164 $$$$ ZINC00672985 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9351 -9.5150 -2.0286 C 0 0 0 0 0 0 -4.0663 -8.9864 -1.3528 O 0 0 0 0 0 0 -3.9580 -7.7423 -0.7655 C 0 0 0 0 0 0 -2.7904 -6.9450 -0.8257 C 0 0 0 0 0 0 -2.7528 -5.6730 -0.2191 C 0 0 0 0 0 0 -3.8819 -5.2047 0.4887 C 0 0 0 0 0 0 -5.0585 -5.9879 0.5656 C 0 0 0 0 0 0 -5.0858 -7.2497 -0.0693 C 0 0 0 0 0 0 -6.2330 -7.9980 -0.0111 O 0 0 0 0 0 0 -6.2040 -8.9848 1.0059 C 0 0 0 0 0 0 -6.1985 -5.5956 1.2370 O 0 0 0 0 0 0 -6.1719 -4.3808 1.9699 C 0 0 0 0 0 0 -1.4994 -4.8539 -0.3001 C 0 0 0 0 0 0 -0.3931 -5.3912 -0.2858 O 0 0 0 0 0 0 -1.6918 -3.5373 -0.4706 N 0 0 0 0 0 0 -0.6894 -2.6315 -0.5447 N 0 0 0 0 0 0 -0.9923 -1.4284 -0.8693 C 0 0 0 0 0 0 0.0139 -0.3656 -0.9766 C 0 0 0 0 0 0 -0.2595 0.9283 -1.3288 C 0 0 0 0 0 0 0.9245 1.6212 -1.2882 N 0 0 0 0 0 0 1.0463 2.6044 -1.4969 H 0 0 0 0 0 0 1.9573 0.8435 -0.9264 N 0 0 0 0 0 0 1.4333 -0.3655 -0.7447 C 0 0 0 0 0 0 2.3458 -1.4457 -0.3451 C 0 0 0 0 0 0 3.2398 -1.2486 0.7310 C 0 0 0 0 0 0 4.1195 -2.2752 1.1290 C 0 0 0 0 0 0 4.1134 -3.5089 0.4526 C 0 0 0 0 0 0 3.2328 -3.7126 -0.6256 C 0 0 0 0 0 0 2.3595 -2.6823 -1.0274 C 0 0 0 0 0 0 4.9572 -4.4954 0.8363 F 0 0 0 0 0 0 -2.6474 -8.8891 -2.8744 H 0 0 0 0 0 0 -2.0845 -9.6282 -1.3550 H 0 0 0 0 0 0 -3.1794 -10.5029 -2.4187 H 0 0 0 0 0 0 -1.9041 -7.2849 -1.3412 H 0 0 0 0 0 0 -3.8260 -4.2467 0.9811 H 0 0 0 0 0 0 -5.4108 -9.7138 0.8358 H 0 0 0 0 0 0 -6.0579 -8.5325 1.9879 H 0 0 0 0 0 0 -7.1530 -9.5203 1.0211 H 0 0 0 0 0 0 -7.1304 -4.2435 2.4703 H 0 0 0 0 0 0 -5.3983 -4.3950 2.7388 H 0 0 0 0 0 0 -6.0175 -3.5232 1.3140 H 0 0 0 0 0 0 -2.6304 -3.1863 -0.5710 H 0 0 0 0 0 0 -2.0288 -1.1613 -1.0805 H 0 0 0 0 0 0 -1.1899 1.4086 -1.5952 H 0 0 0 0 0 0 3.2479 -0.3015 1.2506 H 0 0 0 0 0 0 4.7998 -2.1202 1.9529 H 0 0 0 0 0 0 3.2247 -4.6618 -1.1403 H 0 0 0 0 0 0 1.6881 -2.8503 -1.8562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00672985 > 31.7452 > 7.38821e-05 > 1 > ZINC00672985-165 $$$$ ZINC00672985 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.8832 -9.5846 -1.9014 C 0 0 0 0 0 0 -4.0253 -9.0451 -1.2533 O 0 0 0 0 0 0 -3.9338 -7.7817 -0.7058 C 0 0 0 0 0 0 -2.7695 -6.9799 -0.7714 C 0 0 0 0 0 0 -2.7490 -5.6890 -0.2053 C 0 0 0 0 0 0 -3.8932 -5.2044 0.4664 C 0 0 0 0 0 0 -5.0673 -5.9911 0.5473 C 0 0 0 0 0 0 -5.0763 -7.2733 -0.0459 C 0 0 0 0 0 0 -6.2201 -8.0264 0.0163 O 0 0 0 0 0 0 -6.2067 -8.9745 1.0696 C 0 0 0 0 0 0 -6.2213 -5.5840 1.1849 O 0 0 0 0 0 0 -6.2248 -4.3313 1.8515 C 0 0 0 0 0 0 -1.4975 -4.8669 -0.2889 C 0 0 0 0 0 0 -0.3890 -5.3988 -0.2443 O 0 0 0 0 0 0 -1.6905 -3.5552 -0.4929 N 0 0 0 0 0 0 -0.6878 -2.6513 -0.5783 N 0 0 0 0 0 0 -0.9919 -1.4479 -0.9032 C 0 0 0 0 0 0 0.0227 -0.3963 -1.0241 C 0 0 0 0 0 0 -0.2224 0.9607 -1.3913 C 0 0 0 0 0 0 0.8717 1.7055 -1.4079 N 0 0 0 0 0 0 2.8146 1.1309 -0.9931 H 0 0 0 0 0 0 1.8451 0.8472 -1.0527 N 0 0 0 0 0 0 1.3812 -0.4267 -0.8135 C 0 0 0 0 0 0 2.3149 -1.4784 -0.4179 C 0 0 0 0 0 0 3.1818 -1.2804 0.6798 C 0 0 0 0 0 0 4.0917 -2.2850 1.0657 C 0 0 0 0 0 0 4.1437 -3.4987 0.3561 C 0 0 0 0 0 0 3.2880 -3.7053 -0.7408 C 0 0 0 0 0 0 2.3837 -2.6969 -1.1285 C 0 0 0 0 0 0 5.0182 -4.4622 0.7272 F 0 0 0 0 0 0 -2.5899 -8.9808 -2.7612 H 0 0 0 0 0 0 -2.0396 -9.6732 -1.2154 H 0 0 0 0 0 0 -3.1167 -10.5847 -2.2663 H 0 0 0 0 0 0 -1.8727 -7.3316 -1.2598 H 0 0 0 0 0 0 -3.8514 -4.2309 0.9288 H 0 0 0 0 0 0 -5.4046 -9.7029 0.9439 H 0 0 0 0 0 0 -6.0857 -8.4852 2.0371 H 0 0 0 0 0 0 -7.1519 -9.5168 1.0839 H 0 0 0 0 0 0 -7.1966 -4.1783 2.3209 H 0 0 0 0 0 0 -5.4701 -4.2956 2.6384 H 0 0 0 0 0 0 -6.0632 -3.5083 1.1543 H 0 0 0 0 0 0 -2.6281 -3.2065 -0.6108 H 0 0 0 0 0 0 -2.0286 -1.1729 -1.1038 H 0 0 0 0 0 0 -1.1642 1.4273 -1.6426 H 0 0 0 0 0 0 3.1412 -0.3582 1.2408 H 0 0 0 0 0 0 4.7480 -2.1325 1.9095 H 0 0 0 0 0 0 3.3212 -4.6408 -1.2793 H 0 0 0 0 0 0 1.7263 -2.8695 -1.9682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00672985 > 26.7923 > 4.43276e-05 > 1 > ZINC00672985-166 $$$$ ZINC00673584 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4198 -5.4591 1.4871 C 0 0 0 0 0 0 1.8536 -4.2632 0.7989 C 0 0 0 0 0 0 2.3849 -3.1234 0.2721 C 0 0 0 0 0 0 1.2863 -2.3600 -0.2072 C 0 0 0 0 0 0 0.1568 -3.0259 -0.0138 N 0 0 0 0 0 0 0.5056 -4.2309 0.6179 O 0 0 0 0 0 0 1.2530 -1.0223 -0.7970 C 0 0 0 0 0 0 1.2477 0.0995 0.0583 C 0 0 0 0 0 0 1.2282 1.4035 -0.4738 C 0 0 0 0 0 0 1.2130 1.5920 -1.8688 C 0 0 0 0 0 0 1.2200 0.4765 -2.7283 C 0 0 0 0 0 0 1.2410 -0.8291 -2.1982 C 0 0 0 0 0 0 1.2959 -2.1701 -3.2865 Cl 0 0 0 0 0 0 3.8252 -2.7273 0.2978 C 0 0 0 0 0 0 4.5303 -3.0210 1.2617 O 0 0 0 0 0 0 4.2758 -2.1009 -0.7996 N 0 0 0 0 0 0 5.5332 -1.6130 -0.9261 N 0 0 0 0 0 0 5.8957 -0.9895 -1.9965 C 0 0 0 0 0 0 4.9935 -0.7619 -3.1926 C 0 0 0 0 0 0 7.2783 -0.4768 -2.0576 C 0 0 0 0 0 0 7.5551 0.7868 -2.6267 C 0 0 0 0 0 0 8.8736 1.2791 -2.6639 C 0 0 0 0 0 0 9.9299 0.5111 -2.1402 C 0 0 0 0 0 0 9.6772 -0.7607 -1.5865 C 0 0 0 0 0 0 8.3470 -1.2407 -1.5339 C 0 0 0 0 0 0 10.7783 -1.4850 -1.0567 N 0 0 0 0 0 0 10.9335 -2.8178 -0.9886 C 0 0 0 0 0 0 10.1331 -3.6348 -1.4351 O 0 0 0 0 0 0 12.2195 -3.3088 -0.3384 C 0 0 0 0 0 0 1.6424 -6.1910 1.7060 H 0 0 0 0 0 0 3.1748 -5.9397 0.8654 H 0 0 0 0 0 0 2.8911 -5.1721 2.4271 H 0 0 0 0 0 0 1.2567 -0.0471 1.1294 H 0 0 0 0 0 0 1.2217 2.2575 0.1893 H 0 0 0 0 0 0 1.1945 2.5917 -2.2794 H 0 0 0 0 0 0 1.2106 0.6204 -3.7990 H 0 0 0 0 0 0 3.6719 -1.9637 -1.5933 H 0 0 0 0 0 0 4.7862 0.2989 -3.3287 H 0 0 0 0 0 0 5.4791 -1.1252 -4.0986 H 0 0 0 0 0 0 4.0345 -1.2690 -3.1315 H 0 0 0 0 0 0 6.7590 1.3982 -3.0245 H 0 0 0 0 0 0 9.0745 2.2499 -3.0931 H 0 0 0 0 0 0 10.9358 0.9036 -2.1787 H 0 0 0 0 0 0 8.1329 -2.2022 -1.0875 H 0 0 0 0 0 0 11.5624 -0.9350 -0.7464 H 0 0 0 0 0 0 12.3057 -2.9267 0.6787 H 0 0 0 0 0 0 12.2272 -4.3984 -0.2922 H 0 0 0 0 0 0 13.0874 -2.9875 -0.9138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00673584 > 8.47356 > 7.79781e-05 > 1 > ZINC00673584-167 $$$$ ZINC00673609 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3011 3.2647 -0.7381 C 0 0 0 0 0 0 -1.2625 1.8864 -0.4013 O 0 0 0 0 0 0 -0.0326 1.2955 -0.1958 C 0 0 0 0 0 0 1.1925 2.0082 -0.2136 C 0 0 0 0 0 0 2.4185 1.3444 -0.0056 C 0 0 0 0 0 0 2.4211 -0.0467 0.2206 C 0 0 0 0 0 0 1.2108 -0.7618 0.2488 C 0 0 0 0 0 0 -0.0238 -0.0979 0.0428 C 0 0 0 0 0 0 -1.2472 -0.7349 0.0546 O 0 0 0 0 0 0 -1.2887 -2.1377 0.2747 C 0 0 0 0 0 0 -2.7048 -2.6881 0.2431 C 0 0 0 0 0 0 -2.9530 -4.0006 0.6984 C 0 0 0 0 0 0 -4.2592 -4.5287 0.6650 C 0 0 0 0 0 0 -5.3227 -3.7489 0.1733 C 0 0 0 0 0 0 -5.0807 -2.4410 -0.2865 C 0 0 0 0 0 0 -3.7752 -1.9116 -0.2539 C 0 0 0 0 0 0 -6.5763 -4.2578 0.1412 F 0 0 0 0 0 0 3.7303 2.1245 -0.0347 C 0 0 1 0 0 0 3.5056 3.1921 -0.0627 H 0 0 0 0 0 0 4.5430 1.8913 1.2302 C 0 0 0 0 0 0 5.7616 1.3024 1.2114 C 0 0 0 0 0 0 6.3551 0.8887 0.0428 O 0 0 0 0 0 0 5.7898 1.2182 -1.1661 C 0 0 0 0 0 0 4.5770 1.8061 -1.2623 C 0 0 0 0 0 0 4.0644 2.2193 -2.5943 C 0 0 0 0 0 0 3.0204 2.8507 -2.7490 O 0 0 0 0 0 0 4.9111 1.9118 -3.8350 C 0 0 0 0 0 0 5.8335 0.6983 -3.6279 C 0 0 0 0 0 0 6.6668 0.8379 -2.3452 C 0 0 0 0 0 0 6.5540 1.0429 2.3131 N 0 0 0 0 0 0 3.9525 2.3513 2.4469 C 0 0 0 0 0 0 3.5187 2.7309 3.4514 N 0 0 0 0 0 0 -0.9117 3.8832 0.0715 H 0 0 0 0 0 0 -0.7416 3.4683 -1.6523 H 0 0 0 0 0 0 -2.3349 3.5627 -0.9116 H 0 0 0 0 0 0 1.2127 3.0706 -0.4006 H 0 0 0 0 0 0 3.3518 -0.5743 0.3746 H 0 0 0 0 0 0 1.2574 -1.8240 0.4295 H 0 0 0 0 0 0 -0.7104 -2.6540 -0.4931 H 0 0 0 0 0 0 -0.8512 -2.3716 1.2467 H 0 0 0 0 0 0 -2.1418 -4.6056 1.0760 H 0 0 0 0 0 0 -4.4508 -5.5320 1.0153 H 0 0 0 0 0 0 -5.8986 -1.8456 -0.6640 H 0 0 0 0 0 0 -3.6000 -0.9061 -0.6103 H 0 0 0 0 0 0 4.2474 1.7423 -4.6832 H 0 0 0 0 0 0 5.5021 2.7977 -4.0671 H 0 0 0 0 0 0 5.2277 -0.2079 -3.5725 H 0 0 0 0 0 0 6.4900 0.5750 -4.4897 H 0 0 0 0 0 0 7.1911 -0.0938 -2.1283 H 0 0 0 0 0 0 7.4278 1.6093 -2.4695 H 0 0 0 0 0 0 7.4555 0.5955 2.2155 H 0 0 0 0 0 0 6.2826 1.2733 3.2611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC00673609 > 18_S_24_20_5_19 > 44.2662 > 8.41407e-05 > 1 > 18_S_24_20_5_19 > 18_S_24_20_5_19 > ZINC00673609-168 $$$$ ZINC00673757 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1922 -6.3288 4.3546 C 0 0 0 0 0 0 -0.4023 -7.2172 3.4160 C 0 0 0 0 0 0 -0.9607 -7.6234 2.1895 C 0 0 0 0 0 0 -0.2363 -8.4570 1.3137 C 0 0 0 0 0 0 1.0742 -8.8722 1.6611 C 0 0 0 0 0 0 1.6238 -8.4887 2.9092 C 0 0 0 0 0 0 0.8844 -7.6591 3.7765 C 0 0 0 0 0 0 3.0062 -8.9553 3.3367 C 0 0 0 0 0 0 1.8056 -9.6339 0.8289 N 0 0 0 0 0 0 2.6211 -9.1097 -0.5958 S 0 0 0 0 0 0 1.6560 -9.2420 -1.6967 O 0 0 0 0 0 0 3.8846 -9.8603 -0.5885 O 0 0 0 0 0 0 2.9610 -7.3750 -0.2884 C 0 0 0 0 0 0 4.1756 -6.9956 0.3118 C 0 0 0 0 0 0 4.4279 -5.6368 0.5865 C 0 0 0 0 0 0 3.4673 -4.6487 0.2516 C 0 0 0 0 0 0 2.2531 -5.0453 -0.3523 C 0 0 0 0 0 0 2.0009 -6.4039 -0.6261 C 0 0 0 0 0 0 3.6348 -3.2619 0.5146 N 0 0 0 0 0 0 4.7402 -2.5802 0.8603 C 0 0 0 0 0 0 5.8745 -3.0504 0.9094 O 0 0 0 0 0 0 4.5178 -1.1121 1.0921 C 0 0 0 0 0 0 5.5166 -0.1848 0.7189 C 0 0 0 0 0 0 5.3318 1.1945 0.9418 C 0 0 0 0 0 0 4.1510 1.6574 1.5507 C 0 0 0 0 0 0 3.1576 0.7409 1.9421 C 0 0 0 0 0 0 3.3398 -0.6393 1.7195 C 0 0 0 0 0 0 3.9722 2.9814 1.7653 F 0 0 0 0 0 0 -0.9050 -8.9131 0.0272 C 0 0 0 0 0 0 -1.7790 -6.9378 5.0427 H 0 0 0 0 0 0 -0.5282 -5.6920 4.9398 H 0 0 0 0 0 0 -1.8741 -5.6836 3.8000 H 0 0 0 0 0 0 -1.9581 -7.3044 1.9234 H 0 0 0 0 0 0 1.3038 -7.3612 4.7267 H 0 0 0 0 0 0 3.7527 -8.7065 2.5834 H 0 0 0 0 0 0 3.3127 -8.4878 4.2726 H 0 0 0 0 0 0 3.0110 -10.0354 3.4848 H 0 0 0 0 0 0 2.3937 -10.2921 1.3105 H 0 0 0 0 0 0 4.9068 -7.7497 0.5637 H 0 0 0 0 0 0 5.3640 -5.3826 1.0610 H 0 0 0 0 0 0 1.5019 -4.3142 -0.6137 H 0 0 0 0 0 0 1.0738 -6.7106 -1.0864 H 0 0 0 0 0 0 2.8166 -2.6869 0.4012 H 0 0 0 0 0 0 6.4307 -0.5344 0.2583 H 0 0 0 0 0 0 6.0962 1.8999 0.6508 H 0 0 0 0 0 0 2.2597 1.1031 2.4209 H 0 0 0 0 0 0 2.5746 -1.3264 2.0503 H 0 0 0 0 0 0 -1.9898 -8.9185 0.1320 H 0 0 0 0 0 0 -0.6490 -8.2492 -0.7968 H 0 0 0 0 0 0 -0.6006 -9.9253 -0.2407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00673757 > -13.6434 > 7.54767e-05 > 1 > ZINC00673757-169 $$$$ ZINC00673765 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1869 -6.3244 4.3561 C 0 0 0 0 0 0 -0.3987 -7.2135 3.4168 C 0 0 0 0 0 0 -0.9584 -7.6185 2.1904 C 0 0 0 0 0 0 -0.2355 -8.4527 1.3139 C 0 0 0 0 0 0 1.0746 -8.8698 1.6605 C 0 0 0 0 0 0 1.6254 -8.4875 2.9085 C 0 0 0 0 0 0 0.8875 -7.6573 3.7765 C 0 0 0 0 0 0 3.0074 -8.9562 3.3350 C 0 0 0 0 0 0 1.8045 -9.6322 0.8276 N 0 0 0 0 0 0 2.6199 -9.1085 -0.5973 S 0 0 0 0 0 0 1.6541 -9.2391 -1.6977 O 0 0 0 0 0 0 3.8825 -9.8608 -0.5910 O 0 0 0 0 0 0 2.9623 -7.3744 -0.2894 C 0 0 0 0 0 0 4.1777 -6.9968 0.3103 C 0 0 0 0 0 0 4.4319 -5.6384 0.5854 C 0 0 0 0 0 0 3.4724 -4.6490 0.2515 C 0 0 0 0 0 0 2.2574 -5.0437 -0.3520 C 0 0 0 0 0 0 2.0033 -6.4019 -0.6263 C 0 0 0 0 0 0 3.6418 -3.2625 0.5150 N 0 0 0 0 0 0 4.7481 -2.5823 0.8608 C 0 0 0 0 0 0 5.8818 -3.0540 0.9093 O 0 0 0 0 0 0 4.5275 -1.1142 1.0933 C 0 0 0 0 0 0 5.5269 -0.1880 0.7196 C 0 0 0 0 0 0 5.3441 1.1913 0.9430 C 0 0 0 0 0 0 4.1639 1.6556 1.5531 C 0 0 0 0 0 0 3.1696 0.7395 1.9451 C 0 0 0 0 0 0 3.3505 -0.6405 1.7217 C 0 0 0 0 0 0 3.9383 3.3429 1.8276 Cl 0 0 0 0 0 0 -0.9056 -8.9074 0.0276 C 0 0 0 0 0 0 -1.7742 -6.9329 5.0443 H 0 0 0 0 0 0 -0.5218 -5.6887 4.9412 H 0 0 0 0 0 0 -1.8683 -5.6781 3.8021 H 0 0 0 0 0 0 -1.9555 -7.2981 1.9250 H 0 0 0 0 0 0 1.3079 -7.3603 4.7265 H 0 0 0 0 0 0 3.7538 -8.7081 2.5814 H 0 0 0 0 0 0 3.3150 -8.4894 4.2709 H 0 0 0 0 0 0 3.0108 -10.0362 3.4828 H 0 0 0 0 0 0 2.3921 -10.2913 1.3086 H 0 0 0 0 0 0 4.9080 -7.7520 0.5616 H 0 0 0 0 0 0 5.3685 -5.3856 1.0596 H 0 0 0 0 0 0 1.5070 -4.3115 -0.6127 H 0 0 0 0 0 0 1.0756 -6.7072 -1.0862 H 0 0 0 0 0 0 2.8243 -2.6864 0.4022 H 0 0 0 0 0 0 6.4402 -0.5387 0.2582 H 0 0 0 0 0 0 6.1110 1.8937 0.6505 H 0 0 0 0 0 0 2.2712 1.0995 2.4251 H 0 0 0 0 0 0 2.5850 -1.3273 2.0527 H 0 0 0 0 0 0 -1.9903 -8.9115 0.1330 H 0 0 0 0 0 0 -0.6491 -8.2437 -0.7963 H 0 0 0 0 0 0 -0.6026 -9.9200 -0.2408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00673765 > -13.4397 > 7.12097e-05 > 1 > ZINC00673765-170 $$$$ ZINC00673771 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0596 2.0265 0.9277 C 0 0 0 0 0 0 0.2099 1.2935 0.5470 C 0 0 0 0 0 0 0.6175 0.1590 1.2733 C 0 0 0 0 0 0 1.8038 -0.5204 0.9296 C 0 0 0 0 0 0 2.5967 -0.0534 -0.1474 C 0 0 0 0 0 0 2.1655 1.0649 -0.9045 C 0 0 0 0 0 0 0.9801 1.7368 -0.5444 C 0 0 0 0 0 0 2.9363 1.5544 -2.1196 C 0 0 0 0 0 0 3.7487 -0.6841 -0.4347 N 0 0 0 0 0 0 5.3382 -0.1377 -0.0555 S 0 0 0 0 0 0 6.0618 -1.3606 0.3218 O 0 0 0 0 0 0 5.7735 0.6902 -1.1893 O 0 0 0 0 0 0 5.1141 0.8872 1.4009 C 0 0 0 0 0 0 4.7546 2.2399 1.2585 C 0 0 0 0 0 0 4.5498 3.0356 2.4029 C 0 0 0 0 0 0 4.7033 2.4788 3.6970 C 0 0 0 0 0 0 5.0868 1.1253 3.8256 C 0 0 0 0 0 0 5.2874 0.3281 2.6811 C 0 0 0 0 0 0 4.5312 3.2239 4.8942 N 0 0 0 0 0 0 3.8488 4.3655 5.0959 C 0 0 0 0 0 0 3.1715 4.9270 4.2372 O 0 0 0 0 0 0 3.8679 4.9079 6.4728 C 0 0 0 0 0 0 3.0418 5.8290 7.0643 C 0 0 0 0 0 0 3.3933 6.1158 8.4173 C 0 0 0 0 0 0 4.4929 5.4155 8.8415 C 0 0 0 0 0 0 5.1245 4.3907 7.5799 S 0 0 0 0 0 0 2.2131 -1.7430 1.7347 C 0 0 0 0 0 0 -1.9073 1.6254 0.3720 H 0 0 0 0 0 0 -1.2655 1.9231 1.9935 H 0 0 0 0 0 0 -0.9745 3.0907 0.7057 H 0 0 0 0 0 0 0.0161 -0.1877 2.1011 H 0 0 0 0 0 0 0.6565 2.5961 -1.1138 H 0 0 0 0 0 0 3.7113 2.2601 -1.8251 H 0 0 0 0 0 0 3.4090 0.7273 -2.6498 H 0 0 0 0 0 0 2.2739 2.0558 -2.8249 H 0 0 0 0 0 0 3.7038 -1.6763 -0.2803 H 0 0 0 0 0 0 4.6314 2.6587 0.2715 H 0 0 0 0 0 0 4.2793 4.0720 2.2636 H 0 0 0 0 0 0 5.2213 0.6830 4.8020 H 0 0 0 0 0 0 5.5725 -0.7093 2.7766 H 0 0 0 0 0 0 4.9469 2.8340 5.7246 H 0 0 0 0 0 0 2.2059 6.2981 6.5650 H 0 0 0 0 0 0 2.8357 6.8197 9.0192 H 0 0 0 0 0 0 4.9740 5.4442 9.8094 H 0 0 0 0 0 0 3.2169 -1.6222 2.1407 H 0 0 0 0 0 0 1.5353 -1.9138 2.5713 H 0 0 0 0 0 0 2.1984 -2.6327 1.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00673771 > -11.4475 > 8.1441e-05 > 1 > ZINC00673771-171 $$$$ ZINC00674145 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9193 -0.3183 -2.7613 C 0 0 0 0 0 0 1.5948 0.3234 -1.4277 C 0 0 0 0 0 0 2.5747 0.3818 -0.4165 C 0 0 0 0 0 0 2.2711 0.9681 0.8285 C 0 0 0 0 0 0 0.9853 1.4964 1.0594 C 0 0 0 0 0 0 0.0023 1.4572 0.0468 C 0 0 0 0 0 0 0.3111 0.8573 -1.1922 C 0 0 0 0 0 0 -1.2260 1.9723 0.2333 N 0 0 0 0 0 0 -1.7267 3.2605 1.2626 S 0 0 0 0 0 0 -3.0139 3.6986 0.7050 O 0 0 0 0 0 0 -1.6146 2.7526 2.6376 O 0 0 0 0 0 0 -0.4992 4.5347 0.9751 C 0 0 0 0 0 0 0.4784 4.8080 1.9495 C 0 0 0 0 0 0 1.4553 5.7932 1.7044 C 0 0 0 0 0 0 1.4596 6.5078 0.4795 C 0 0 0 0 0 0 0.4598 6.2342 -0.4813 C 0 0 0 0 0 0 -0.5158 5.2471 -0.2376 C 0 0 0 0 0 0 2.4037 7.5213 0.1593 N 0 0 0 0 0 0 3.6008 7.7853 0.7111 C 0 0 0 0 0 0 4.0691 7.2168 1.6946 O 0 0 0 0 0 0 4.3415 8.9269 0.0736 C 0 0 0 0 0 0 4.3069 9.1334 -1.3269 C 0 0 0 0 0 0 5.0222 10.2014 -1.9061 C 0 0 0 0 0 0 5.7840 11.0639 -1.0961 C 0 0 0 0 0 0 5.8374 10.8555 0.2942 C 0 0 0 0 0 0 5.1239 9.7880 0.8754 C 0 0 0 0 0 0 6.4686 12.0882 -1.6555 F 0 0 0 0 0 0 3.3165 1.0248 1.9234 C 0 0 0 0 0 0 1.6891 -1.3836 -2.7313 H 0 0 0 0 0 0 1.3405 0.1363 -3.5657 H 0 0 0 0 0 0 2.9765 -0.2026 -3.0022 H 0 0 0 0 0 0 3.5582 -0.0305 -0.5936 H 0 0 0 0 0 0 0.7591 1.9208 2.0263 H 0 0 0 0 0 0 -0.4337 0.8087 -1.9731 H 0 0 0 0 0 0 -1.9245 1.7272 -0.4476 H 0 0 0 0 0 0 0.4756 4.2597 2.8805 H 0 0 0 0 0 0 2.1847 5.9832 2.4775 H 0 0 0 0 0 0 0.4344 6.7711 -1.4184 H 0 0 0 0 0 0 -1.2777 5.0273 -0.9712 H 0 0 0 0 0 0 2.1768 8.1064 -0.6275 H 0 0 0 0 0 0 3.7495 8.4696 -1.9716 H 0 0 0 0 0 0 4.9974 10.3601 -2.9742 H 0 0 0 0 0 0 6.4305 11.5138 0.9118 H 0 0 0 0 0 0 5.1768 9.6283 1.9438 H 0 0 0 0 0 0 3.1289 0.2463 2.6633 H 0 0 0 0 0 0 4.3199 0.8815 1.5214 H 0 0 0 0 0 0 3.2918 1.9914 2.4278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00674145 > -2.52578 > 5.76777e-05 > 1 > ZINC00674145-172 $$$$ ZINC00674157 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9170 -0.3137 -2.7669 C 0 0 0 0 0 0 1.5938 0.3262 -1.4322 C 0 0 0 0 0 0 2.5746 0.3830 -0.4218 C 0 0 0 0 0 0 2.2722 0.9676 0.8243 C 0 0 0 0 0 0 0.9868 1.4958 1.0572 C 0 0 0 0 0 0 0.0029 1.4582 0.0453 C 0 0 0 0 0 0 0.3104 0.8600 -1.1947 C 0 0 0 0 0 0 -1.2251 1.9733 0.2337 N 0 0 0 0 0 0 -1.7247 3.2602 1.2653 S 0 0 0 0 0 0 -3.0123 3.6993 0.7094 O 0 0 0 0 0 0 -1.6116 2.7503 2.6395 O 0 0 0 0 0 0 -0.4971 4.5344 0.9786 C 0 0 0 0 0 0 0.4813 4.8062 1.9526 C 0 0 0 0 0 0 1.4583 5.7915 1.7080 C 0 0 0 0 0 0 1.4617 6.5078 0.4840 C 0 0 0 0 0 0 0.4612 6.2357 -0.4763 C 0 0 0 0 0 0 -0.5145 5.2485 -0.2332 C 0 0 0 0 0 0 2.4059 7.5214 0.1644 N 0 0 0 0 0 0 3.6033 7.7847 0.7158 C 0 0 0 0 0 0 4.0721 7.2152 1.6986 O 0 0 0 0 0 0 4.3437 8.9268 0.0789 C 0 0 0 0 0 0 4.3087 9.1340 -1.3213 C 0 0 0 0 0 0 5.0235 10.2023 -1.9002 C 0 0 0 0 0 0 5.7856 11.0647 -1.0897 C 0 0 0 0 0 0 5.8392 10.8553 0.3009 C 0 0 0 0 0 0 5.1259 9.7874 0.8812 C 0 0 0 0 0 0 6.6579 12.3706 -1.8018 Cl 0 0 0 0 0 0 3.3187 1.0225 1.9184 C 0 0 0 0 0 0 1.6865 -1.3790 -2.7383 H 0 0 0 0 0 0 1.3375 0.1421 -3.5702 H 0 0 0 0 0 0 2.9740 -0.1979 -3.0086 H 0 0 0 0 0 0 3.5579 -0.0292 -0.6003 H 0 0 0 0 0 0 0.7615 1.9189 2.0249 H 0 0 0 0 0 0 -0.4351 0.8127 -1.9751 H 0 0 0 0 0 0 -1.9244 1.7293 -0.4469 H 0 0 0 0 0 0 0.4791 4.2567 2.8827 H 0 0 0 0 0 0 2.1884 5.9802 2.4807 H 0 0 0 0 0 0 0.4351 6.7739 -1.4127 H 0 0 0 0 0 0 -1.2771 5.0299 -0.9664 H 0 0 0 0 0 0 2.1787 8.1074 -0.6216 H 0 0 0 0 0 0 3.7512 8.4703 -1.9660 H 0 0 0 0 0 0 4.9965 10.3590 -2.9688 H 0 0 0 0 0 0 6.4316 11.5117 0.9216 H 0 0 0 0 0 0 5.1788 9.6267 1.9495 H 0 0 0 0 0 0 3.1315 0.2431 2.6575 H 0 0 0 0 0 0 4.3216 0.8795 1.5153 H 0 0 0 0 0 0 3.2947 1.9885 2.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00674157 > -2.32124 > 0.000134181 > 1 > ZINC00674157-173 $$$$ ZINC00674166 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.2905 -0.4593 -2.5343 C 0 0 0 0 0 0 1.8308 0.2348 -1.2685 C 0 0 0 0 0 0 2.7153 0.3747 -0.1802 C 0 0 0 0 0 0 2.2876 1.0150 1.0000 C 0 0 0 0 0 0 0.9760 1.5228 1.0860 C 0 0 0 0 0 0 0.0900 1.4070 -0.0070 C 0 0 0 0 0 0 0.5213 0.7501 -1.1786 C 0 0 0 0 0 0 -1.1588 1.9042 0.0391 N 0 0 0 0 0 0 -1.7736 3.2323 0.9495 S 0 0 0 0 0 0 -3.0087 3.6163 0.2517 O 0 0 0 0 0 0 -1.7857 2.7946 2.3529 O 0 0 0 0 0 0 -0.5435 4.5148 0.7143 C 0 0 0 0 0 0 0.3288 4.8589 1.7637 C 0 0 0 0 0 0 1.3099 5.8494 1.5611 C 0 0 0 0 0 0 1.4243 6.4959 0.3050 C 0 0 0 0 0 0 0.5279 6.1548 -0.7325 C 0 0 0 0 0 0 -0.4520 5.1622 -0.5315 C 0 0 0 0 0 0 2.3786 7.5128 0.0347 N 0 0 0 0 0 0 3.5416 7.7748 0.6579 C 0 0 0 0 0 0 4.0115 7.0860 1.5614 O 0 0 0 0 0 0 4.3195 8.9235 0.1423 C 0 0 0 0 0 0 5.6416 9.2396 0.3231 C 0 0 0 0 0 0 6.0255 10.4527 -0.3232 C 0 0 0 0 0 0 4.9864 11.0555 -0.9838 C 0 0 0 0 0 0 3.5087 10.1446 -0.8187 S 0 0 0 0 0 0 3.2326 1.1654 2.1745 C 0 0 0 0 0 0 1.4556 -0.9475 -3.0377 H 0 0 0 0 0 0 2.7319 0.2636 -3.2207 H 0 0 0 0 0 0 3.0380 -1.2210 -2.3106 H 0 0 0 0 0 0 3.7221 -0.0128 -0.2494 H 0 0 0 0 0 0 0.6562 1.9957 2.0026 H 0 0 0 0 0 0 -0.1471 0.6462 -2.0209 H 0 0 0 0 0 0 -1.7842 1.6162 -0.6939 H 0 0 0 0 0 0 0.2434 4.3605 2.7183 H 0 0 0 0 0 0 1.9614 6.1009 2.3852 H 0 0 0 0 0 0 0.5900 6.6422 -1.6946 H 0 0 0 0 0 0 -1.1342 4.8886 -1.3229 H 0 0 0 0 0 0 2.1858 8.1054 -0.7566 H 0 0 0 0 0 0 6.3329 8.6382 0.8965 H 0 0 0 0 0 0 7.0357 10.8344 -0.2758 H 0 0 0 0 0 0 4.9952 11.9782 -1.5474 H 0 0 0 0 0 0 2.7060 1.0022 3.1154 H 0 0 0 0 0 0 4.0509 0.4471 2.1184 H 0 0 0 0 0 0 3.6573 2.1696 2.1885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00674166 > -0.851816 > 8.05329e-05 > 1 > ZINC00674166-174 $$$$ ZINC00674330 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.3983 -2.7230 -3.4423 C 0 0 0 0 0 0 9.4420 -3.4017 -2.4712 C 0 0 0 0 0 0 9.5959 -4.5919 -2.2116 O 0 0 0 0 0 0 8.4661 -2.6240 -1.9721 N 0 0 0 0 0 0 7.4324 -2.9529 -1.0514 C 0 0 0 0 0 0 7.4741 -4.0752 -0.1907 C 0 0 0 0 0 0 6.4151 -4.3222 0.7021 C 0 0 0 0 0 0 5.3128 -3.4495 0.7546 C 0 0 0 0 0 0 5.2634 -2.3132 -0.0792 C 0 0 0 0 0 0 6.3270 -2.0774 -0.9848 C 0 0 0 0 0 0 4.1144 -1.4810 0.0203 N 0 0 0 0 0 0 3.9338 -0.2206 -0.4092 C 0 0 0 0 0 0 4.8126 0.4916 -0.8924 O 0 0 0 0 0 0 2.5634 0.3368 -0.1473 C 0 0 0 0 0 0 1.4110 -0.4800 -0.2365 C 0 0 0 0 0 0 0.1338 0.0637 0.0021 C 0 0 0 0 0 0 -0.0043 1.4276 0.3202 C 0 0 0 0 0 0 1.1340 2.2559 0.3923 C 0 0 0 0 0 0 2.4125 1.7084 0.1535 C 0 0 0 0 0 0 0.9800 3.7297 0.7282 C 0 0 0 0 0 0 0.6972 3.9245 2.1398 N 0 0 0 0 0 0 1.3236 3.3473 3.2288 C 0 0 0 0 0 0 0.7103 3.8733 4.3240 C 0 0 0 0 0 0 -0.2729 4.7731 3.8389 C 0 0 0 0 0 0 -0.2684 4.8034 2.5126 N 0 0 0 0 0 0 1.0648 3.5163 5.9739 Cl 0 0 0 0 0 0 10.8929 -1.8766 -2.9659 H 0 0 0 0 0 0 11.1667 -3.4242 -3.7696 H 0 0 0 0 0 0 9.8631 -2.3708 -4.3239 H 0 0 0 0 0 0 8.4371 -1.6845 -2.3347 H 0 0 0 0 0 0 8.3102 -4.7588 -0.1937 H 0 0 0 0 0 0 6.4537 -5.1852 1.3508 H 0 0 0 0 0 0 4.5130 -3.6597 1.4498 H 0 0 0 0 0 0 6.3021 -1.2279 -1.6501 H 0 0 0 0 0 0 3.3266 -1.8669 0.5140 H 0 0 0 0 0 0 1.4912 -1.5242 -0.5028 H 0 0 0 0 0 0 -0.7438 -0.5634 -0.0664 H 0 0 0 0 0 0 -0.9867 1.8409 0.5033 H 0 0 0 0 0 0 3.2896 2.3399 0.1998 H 0 0 0 0 0 0 1.8867 4.2805 0.4761 H 0 0 0 0 0 0 0.1711 4.1555 0.1320 H 0 0 0 0 0 0 2.1239 2.6293 3.1294 H 0 0 0 0 0 0 -0.9681 5.3906 4.3891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 M END > ZINC00674330 > 14.8134 > 9.12121e-05 > 1 > ZINC00674330-175 $$$$ ZINC00674336 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6685 -1.1232 2.3450 C 0 0 0 0 0 0 0.6906 -1.4369 3.7180 C 0 0 0 0 0 0 1.1734 -2.6861 4.1483 C 0 0 0 0 0 0 1.6293 -3.6246 3.2050 C 0 0 0 0 0 0 1.6078 -3.3126 1.8318 C 0 0 0 0 0 0 1.1359 -2.0549 1.3936 C 0 0 0 0 0 0 1.1065 -1.7215 0.0915 N 0 0 0 0 0 0 2.0622 -2.3059 -1.2198 S 0 0 0 0 0 0 1.7008 -3.7208 -1.3870 O 0 0 0 0 0 0 1.8513 -1.3231 -2.2916 O 0 0 0 0 0 0 3.7429 -2.1647 -0.6137 C 0 0 0 0 0 0 4.3370 -0.8930 -0.5215 C 0 0 0 0 0 0 5.6509 -0.7698 -0.0273 C 0 0 0 0 0 0 6.3784 -1.9141 0.3706 C 0 0 0 0 0 0 5.7643 -3.1891 0.2798 C 0 0 0 0 0 0 4.4514 -3.3135 -0.2163 C 0 0 0 0 0 0 7.6914 -1.7025 0.8741 N 0 0 0 0 0 0 8.6925 -2.5823 1.0528 C 0 0 0 0 0 0 8.6274 -3.7780 0.7768 O 0 0 0 0 0 0 9.9964 -2.0099 1.6289 C 0 0 0 0 0 0 11.1633 -2.1886 0.6339 C 0 0 0 0 0 0 12.4821 -1.6412 1.2068 C 0 0 0 0 0 0 12.8148 -2.2962 2.5569 C 0 0 0 0 0 0 11.6587 -2.1321 3.5563 C 0 0 0 0 0 0 10.3420 -2.6781 2.9771 C 0 0 0 0 0 0 1.1960 -2.9848 5.4674 F 0 0 0 0 0 0 0.2943 -0.1584 2.0348 H 0 0 0 0 0 0 0.3368 -0.7222 4.4460 H 0 0 0 0 0 0 1.9897 -4.5867 3.5375 H 0 0 0 0 0 0 1.9435 -4.0578 1.1262 H 0 0 0 0 0 0 0.5729 -0.9053 -0.1580 H 0 0 0 0 0 0 3.7788 -0.0222 -0.8330 H 0 0 0 0 0 0 6.0946 0.2133 0.0358 H 0 0 0 0 0 0 6.2755 -4.0888 0.5887 H 0 0 0 0 0 0 3.9855 -4.2853 -0.2915 H 0 0 0 0 0 0 7.9276 -0.7485 1.0921 H 0 0 0 0 0 0 9.8622 -0.9419 1.8056 H 0 0 0 0 0 0 11.2857 -3.2464 0.3924 H 0 0 0 0 0 0 10.9347 -1.6877 -0.3078 H 0 0 0 0 0 0 12.4098 -0.5599 1.3310 H 0 0 0 0 0 0 13.2944 -1.8160 0.5001 H 0 0 0 0 0 0 13.7277 -1.8629 2.9674 H 0 0 0 0 0 0 13.0192 -3.3575 2.4068 H 0 0 0 0 0 0 11.5404 -1.0782 3.8114 H 0 0 0 0 0 0 11.8971 -2.6489 4.4869 H 0 0 0 0 0 0 9.5328 -2.5229 3.6921 H 0 0 0 0 0 0 10.4262 -3.7586 2.8444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00674336 > -6.63094 > 6.94816e-05 > 1 > ZINC00674336-176 $$$$ ZINC00674357 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4397 0.6309 2.1434 C 0 0 0 0 0 0 -2.5099 0.4322 1.1036 C 0 0 0 0 0 0 -1.2039 0.9417 1.2260 C 0 0 0 0 0 0 -0.8144 1.6312 2.3897 C 0 0 0 0 0 0 -1.7435 1.8266 3.4309 C 0 0 0 0 0 0 -3.0646 1.3414 3.3110 C 0 0 0 0 0 0 -3.9430 1.5631 4.4042 N 0 0 0 0 0 0 -5.2864 1.5612 4.4383 C 0 0 0 0 0 0 -6.0094 1.3659 3.4637 O 0 0 0 0 0 0 -5.9224 1.8459 5.8012 C 0 0 0 0 0 0 -4.9037 2.1464 6.7564 O 0 0 0 0 0 0 -5.2877 2.4272 8.0486 C 0 0 0 0 0 0 -6.6332 2.4461 8.4956 C 0 0 0 0 0 0 -6.9319 2.7451 9.8398 C 0 0 0 0 0 0 -5.8964 3.0272 10.7490 C 0 0 0 0 0 0 -4.5591 3.0104 10.3140 C 0 0 0 0 0 0 -4.2597 2.7118 8.9706 C 0 0 0 0 0 0 -6.3038 3.4307 12.5621 Br 0 0 0 0 0 0 -0.0241 0.7019 -0.1035 S 0 0 0 0 0 0 -0.4065 -0.4993 -0.8596 O 0 0 0 0 0 0 1.3324 0.8591 0.4415 O 0 0 0 0 0 0 -0.3152 2.0599 -1.1290 N 0 0 0 0 0 0 -1.5088 2.1227 -1.9763 C 0 0 0 0 0 0 -1.9628 3.5828 -1.9110 C 0 0 0 0 0 0 -0.6724 4.3494 -1.6325 C 0 0 0 0 0 0 0.1221 3.4000 -0.7341 C 0 0 0 0 0 0 -4.4320 0.2201 2.0281 H 0 0 0 0 0 0 -2.7895 -0.1133 0.2141 H 0 0 0 0 0 0 0.1964 2.0032 2.4749 H 0 0 0 0 0 0 -1.4315 2.3579 4.3185 H 0 0 0 0 0 0 -3.5254 1.8132 5.2895 H 0 0 0 0 0 0 -6.6103 2.6859 5.6937 H 0 0 0 0 0 0 -6.4918 0.9668 6.1068 H 0 0 0 0 0 0 -7.4574 2.2357 7.8312 H 0 0 0 0 0 0 -7.9578 2.7588 10.1773 H 0 0 0 0 0 0 -3.7647 3.2269 11.0129 H 0 0 0 0 0 0 -3.2298 2.7009 8.6457 H 0 0 0 0 0 0 -1.2319 1.8342 -2.9912 H 0 0 0 0 0 0 -2.2818 1.4347 -1.6329 H 0 0 0 0 0 0 -2.6589 3.7157 -1.0814 H 0 0 0 0 0 0 -2.4623 3.9098 -2.8235 H 0 0 0 0 0 0 -0.8460 5.3224 -1.1717 H 0 0 0 0 0 0 -0.1305 4.5117 -2.5654 H 0 0 0 0 0 0 -0.1218 3.5681 0.3152 H 0 0 0 0 0 0 1.2018 3.5035 -0.8529 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00674357 > 7.96364 > 8.8604e-05 > 1 > ZINC00674357-177 $$$$ ZINC00674446 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.9205 6.9184 -0.4655 C 0 0 0 0 0 0 5.5823 6.4061 -1.7325 C 0 0 0 0 0 0 4.6558 5.3512 -1.8430 C 0 0 0 0 0 0 4.0739 4.7899 -0.6828 C 0 0 0 0 0 0 4.4006 5.3225 0.5821 C 0 0 0 0 0 0 5.3269 6.3782 0.6912 C 0 0 0 0 0 0 3.0949 3.7626 -0.7437 N 0 0 0 0 0 0 3.1025 2.6111 -1.4685 C 0 0 0 0 0 0 4.3386 1.9772 -2.3771 S 0 0 0 0 0 0 1.9357 1.9416 -1.3495 N 0 0 0 0 0 0 0.7395 2.4080 -0.7697 N 0 0 0 0 0 0 -0.1300 1.5349 -0.2521 C 0 0 0 0 0 0 0.1093 0.3320 -0.1677 O 0 0 0 0 0 0 -1.4005 2.1220 0.2912 C 0 0 0 0 0 0 -2.0054 3.2491 -0.3118 C 0 0 0 0 0 0 -3.2004 3.7823 0.2090 C 0 0 0 0 0 0 -3.8136 3.1960 1.3417 C 0 0 0 0 0 0 -3.2272 2.0513 1.9209 C 0 0 0 0 0 0 -2.0317 1.5192 1.4001 C 0 0 0 0 0 0 -5.0276 3.6701 1.9084 N 0 0 0 0 0 0 -5.5723 4.8965 1.8346 C 0 0 0 0 0 0 -5.0576 5.8479 1.2491 O 0 0 0 0 0 0 -6.8741 5.0175 2.5584 C 0 0 0 0 0 0 -7.9083 5.9641 1.9826 C 0 0 0 0 0 0 -7.1719 6.3351 3.2455 C 0 0 0 0 0 0 6.6332 7.7265 -0.3820 H 0 0 0 0 0 0 6.0326 6.8213 -2.6224 H 0 0 0 0 0 0 4.3998 4.9765 -2.8237 H 0 0 0 0 0 0 3.9547 4.9184 1.4791 H 0 0 0 0 0 0 5.5835 6.7732 1.6635 H 0 0 0 0 0 0 2.3683 3.8270 -0.0506 H 0 0 0 0 0 0 1.8201 1.0030 -1.7166 H 0 0 0 0 0 0 0.5708 3.3897 -0.9248 H 0 0 0 0 0 0 -1.5736 3.7117 -1.1870 H 0 0 0 0 0 0 -3.6393 4.6372 -0.2846 H 0 0 0 0 0 0 -3.6837 1.5718 2.7747 H 0 0 0 0 0 0 -1.5937 0.6417 1.8562 H 0 0 0 0 0 0 -5.5237 3.0149 2.4898 H 0 0 0 0 0 0 -7.2531 4.1185 3.0413 H 0 0 0 0 0 0 -7.6559 6.5154 1.0776 H 0 0 0 0 0 0 -8.9517 5.6677 2.0645 H 0 0 0 0 0 0 -7.7138 6.2918 4.1877 H 0 0 0 0 0 0 -6.4322 7.1318 3.1758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00674446 > -6.83815 > 7.12713e-05 > 1 > ZINC00674446-178 $$$$ ZINC00674498 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5666 -10.6781 0.5376 C 0 0 0 0 0 0 2.6371 -11.3826 -0.0418 C 0 0 0 0 0 0 3.7629 -10.6822 -0.5133 C 0 0 0 0 0 0 3.8305 -9.2781 -0.4105 C 0 0 0 0 0 0 2.7536 -8.5614 0.1737 C 0 0 0 0 0 0 1.6262 -9.2754 0.6453 C 0 0 0 0 0 0 2.7917 -7.0694 0.3294 C 0 0 0 0 0 0 3.7474 -6.4802 0.8331 O 0 0 0 0 0 0 1.7121 -6.4187 -0.1093 N 0 0 0 0 0 0 1.6560 -5.0240 -0.0068 N 0 0 0 0 0 0 0.5597 -4.3756 -0.4046 C 0 0 0 0 0 0 -0.4297 -4.9711 -0.8328 O 0 0 0 0 0 0 0.5657 -2.8842 -0.2253 C 0 0 0 0 0 0 -0.6481 -2.2011 0.0013 C 0 0 0 0 0 0 -0.6650 -0.8012 0.1546 C 0 0 0 0 0 0 0.5289 -0.0545 0.0686 C 0 0 0 0 0 0 1.7472 -0.7374 -0.1632 C 0 0 0 0 0 0 1.7630 -2.1376 -0.3172 C 0 0 0 0 0 0 0.4276 1.3527 0.2489 N 0 0 0 0 0 0 1.3164 2.3214 -0.0326 C 0 0 0 0 0 0 2.4221 2.1322 -0.5348 O 0 0 0 0 0 0 0.8739 3.7549 0.2981 C 0 0 0 0 0 0 0.8140 4.6212 -0.9785 C 0 0 0 0 0 0 0.3950 6.0670 -0.6603 C 0 0 0 0 0 0 1.3314 6.6996 0.3815 C 0 0 0 0 0 0 1.4062 5.8443 1.6563 C 0 0 0 0 0 0 1.8225 4.3990 1.3320 C 0 0 0 0 0 0 5.3727 -8.4102 -1.1248 Br 0 0 0 0 0 0 0.7027 -11.2144 0.9050 H 0 0 0 0 0 0 2.5966 -12.4593 -0.1252 H 0 0 0 0 0 0 4.5831 -11.2222 -0.9635 H 0 0 0 0 0 0 0.8035 -8.7495 1.1090 H 0 0 0 0 0 0 0.8827 -6.8021 -0.5450 H 0 0 0 0 0 0 2.4982 -4.6371 0.4005 H 0 0 0 0 0 0 -1.5745 -2.7560 0.0572 H 0 0 0 0 0 0 -1.6101 -0.3082 0.3297 H 0 0 0 0 0 0 2.6875 -0.2105 -0.2270 H 0 0 0 0 0 0 2.7074 -2.6241 -0.5138 H 0 0 0 0 0 0 -0.4550 1.6809 0.6042 H 0 0 0 0 0 0 -0.1264 3.7212 0.7321 H 0 0 0 0 0 0 1.7898 4.6270 -1.4683 H 0 0 0 0 0 0 0.1177 4.1851 -1.6962 H 0 0 0 0 0 0 -0.6305 6.0803 -0.2887 H 0 0 0 0 0 0 0.3991 6.6638 -1.5733 H 0 0 0 0 0 0 0.9915 7.7065 0.6267 H 0 0 0 0 0 0 2.3303 6.8077 -0.0441 H 0 0 0 0 0 0 0.4369 5.8451 2.1567 H 0 0 0 0 0 0 2.1150 6.2859 2.3580 H 0 0 0 0 0 0 1.8387 3.8060 2.2475 H 0 0 0 0 0 0 2.8452 4.3945 0.9498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00674498 > 5.89695 > 6.17312e-05 > 1 > ZINC00674498-179 $$$$ ZINC00674503 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5112 -10.7688 -0.1399 C 0 0 0 0 0 0 3.8962 -9.3951 -0.1013 C 0 0 0 0 0 0 2.8303 -8.5324 -0.1220 C 0 0 0 0 0 0 1.3149 -9.4093 -0.1975 S 0 0 0 0 0 0 2.1519 -10.9390 -0.1926 C 0 0 0 0 0 0 2.8096 -7.0530 -0.1005 C 0 0 0 0 0 0 3.8589 -6.4095 -0.1390 O 0 0 0 0 0 0 1.6233 -6.4442 -0.0227 N 0 0 0 0 0 0 1.5634 -5.0469 0.0054 N 0 0 0 0 0 0 0.3791 -4.4329 0.0480 C 0 0 0 0 0 0 -0.6811 -5.0578 0.1014 O 0 0 0 0 0 0 0.4105 -2.9321 0.1056 C 0 0 0 0 0 0 -0.6218 -2.2347 0.7684 C 0 0 0 0 0 0 -0.6175 -0.8273 0.8203 C 0 0 0 0 0 0 0.4183 -0.0901 0.2090 C 0 0 0 0 0 0 1.4401 -0.7864 -0.4798 C 0 0 0 0 0 0 1.4347 -2.1941 -0.5314 C 0 0 0 0 0 0 0.3443 1.3273 0.2892 N 0 0 0 0 0 0 1.3093 2.2439 0.0997 C 0 0 0 0 0 0 2.4791 1.9799 -0.1704 O 0 0 0 0 0 0 0.8837 3.7113 0.2595 C 0 0 0 0 0 0 1.1038 4.4939 -1.0530 C 0 0 0 0 0 0 0.7043 5.9721 -0.9024 C 0 0 0 0 0 0 1.4612 6.6359 0.2589 C 0 0 0 0 0 0 1.2564 5.8635 1.5719 C 0 0 0 0 0 0 1.6545 4.3857 1.4148 C 0 0 0 0 0 0 4.2368 -11.5700 -0.1288 H 0 0 0 0 0 0 4.9289 -9.0789 -0.0600 H 0 0 0 0 0 0 1.5917 -11.8630 -0.2306 H 0 0 0 0 0 0 0.7037 -6.8661 0.0180 H 0 0 0 0 0 0 2.4852 -4.6290 0.0020 H 0 0 0 0 0 0 -1.4234 -2.7850 1.2416 H 0 0 0 0 0 0 -1.4189 -0.3227 1.3398 H 0 0 0 0 0 0 2.2349 -0.2608 -0.9882 H 0 0 0 0 0 0 2.2222 -2.6947 -1.0760 H 0 0 0 0 0 0 -0.5465 1.7004 0.5724 H 0 0 0 0 0 0 -0.1804 3.7430 0.4976 H 0 0 0 0 0 0 2.1525 4.4312 -1.3504 H 0 0 0 0 0 0 0.5317 4.0382 -1.8624 H 0 0 0 0 0 0 -0.3703 6.0477 -0.7316 H 0 0 0 0 0 0 0.9067 6.5074 -1.8310 H 0 0 0 0 0 0 1.1313 7.6687 0.3778 H 0 0 0 0 0 0 2.5257 6.6787 0.0233 H 0 0 0 0 0 0 0.2124 5.9332 1.8801 H 0 0 0 0 0 0 1.8436 6.3232 2.3679 H 0 0 0 0 0 0 1.4720 3.8534 2.3493 H 0 0 0 0 0 0 2.7289 4.3180 1.2324 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00674503 > 3.04041 > 7.71324e-05 > 1 > ZINC00674503-180 $$$$ ZINC00674513 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.6025 -2.2331 0.7544 C 0 0 0 0 0 0 -0.6069 -0.8257 0.8082 C 0 0 0 0 0 0 0.4247 -0.0816 0.1983 C 0 0 0 0 0 0 1.4505 -0.7706 -0.4919 C 0 0 0 0 0 0 1.4538 -2.1781 -0.5454 C 0 0 0 0 0 0 0.4343 -2.9231 0.0909 C 0 0 0 0 0 0 0.4129 -4.4239 0.0329 C 0 0 0 0 0 0 -0.6418 -5.0571 0.0827 O 0 0 0 0 0 0 1.6015 -5.0299 -0.0055 N 0 0 0 0 0 0 1.6693 -6.4291 -0.0274 N 0 0 0 0 0 0 2.8550 -7.0366 -0.0883 C 0 0 0 0 0 0 3.9119 -6.4068 -0.1278 O 0 0 0 0 0 0 2.8354 -8.5107 -0.1065 C 0 0 0 0 0 0 3.8696 -9.4100 -0.1652 C 0 0 0 0 0 0 3.2885 -10.7101 -0.1554 C 0 0 0 0 0 0 1.9458 -10.4878 -0.0913 C 0 0 0 0 0 0 1.6364 -9.1674 -0.0602 O 0 0 0 0 0 0 0.6199 -11.8495 -0.0480 Br 0 0 0 0 0 0 0.3433 1.3353 0.2800 N 0 0 0 0 0 0 1.3073 2.2553 0.1027 C 0 0 0 0 0 0 2.4809 1.9947 -0.1543 O 0 0 0 0 0 0 0.8756 3.7212 0.2595 C 0 0 0 0 0 0 1.1085 4.5062 -1.0493 C 0 0 0 0 0 0 0.7029 5.9830 -0.9014 C 0 0 0 0 0 0 1.4445 6.6475 0.2695 C 0 0 0 0 0 0 1.2269 5.8727 1.5790 C 0 0 0 0 0 0 1.6312 4.3962 1.4245 C 0 0 0 0 0 0 -1.4010 -2.7887 1.2268 H 0 0 0 0 0 0 -1.4115 -0.3265 1.3282 H 0 0 0 0 0 0 2.2414 -0.2386 -0.9998 H 0 0 0 0 0 0 2.2442 -2.6724 -1.0914 H 0 0 0 0 0 0 2.5185 -4.6017 -0.0030 H 0 0 0 0 0 0 0.7537 -6.8617 0.0073 H 0 0 0 0 0 0 4.9175 -9.1491 -0.2097 H 0 0 0 0 0 0 3.7792 -11.6717 -0.1902 H 0 0 0 0 0 0 -0.5517 1.7045 0.5553 H 0 0 0 0 0 0 -0.1912 3.7494 0.4854 H 0 0 0 0 0 0 2.1607 4.4470 -1.3348 H 0 0 0 0 0 0 0.5469 4.0500 -1.8658 H 0 0 0 0 0 0 -0.3739 6.0553 -0.7427 H 0 0 0 0 0 0 0.9143 6.5203 -1.8268 H 0 0 0 0 0 0 1.1102 7.6792 0.3860 H 0 0 0 0 0 0 2.5115 6.6938 0.0461 H 0 0 0 0 0 0 0.1792 5.9389 1.8753 H 0 0 0 0 0 0 1.8036 6.3331 2.3823 H 0 0 0 0 0 0 1.4395 3.8622 2.3562 H 0 0 0 0 0 0 2.7078 4.3320 1.2544 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00674513 > -4.80829 > 5.78508e-05 > 1 > ZINC00674513-181 $$$$ ZINC00674590 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.6598 8.8472 7.8319 C 0 0 0 0 0 0 -4.9905 7.6673 8.5116 C 0 0 0 0 0 0 -4.2264 6.7568 7.7514 C 0 0 0 0 0 0 -3.5947 5.6528 8.3588 C 0 0 0 0 0 0 -3.7372 5.4658 9.7560 C 0 0 0 0 0 0 -4.4989 6.3720 10.5185 C 0 0 0 0 0 0 -5.1255 7.4707 9.9029 C 0 0 0 0 0 0 -6.1475 8.6746 10.9680 Br 0 0 0 0 0 0 -2.8710 4.8200 7.5348 O 0 0 0 0 0 0 -2.2183 3.6927 8.1210 C 0 0 0 0 0 0 -1.4753 2.9043 7.0395 C 0 0 0 0 0 0 -0.8927 1.8660 7.3448 O 0 0 0 0 0 0 -1.5278 3.4194 5.7992 N 0 0 0 0 0 0 -0.9665 2.9440 4.5838 C 0 0 0 0 0 0 0.0562 1.9642 4.5201 C 0 0 0 0 0 0 0.5670 1.5505 3.2736 C 0 0 0 0 0 0 0.0636 2.1172 2.0884 C 0 0 0 0 0 0 -0.9395 3.1028 2.1393 C 0 0 0 0 0 0 -1.4514 3.5143 3.3857 C 0 0 0 0 0 0 0.7179 1.5781 0.5079 S 0 0 0 0 0 0 2.1470 1.2722 0.6681 O 0 0 0 0 0 0 0.2710 2.5016 -0.5454 O 0 0 0 0 0 0 -0.0541 0.0741 0.2452 N 0 0 0 0 0 0 -1.4269 -0.1381 0.1969 C 0 0 0 0 0 0 -2.2540 0.7055 0.5296 O 0 0 0 0 0 0 -1.8552 -1.5134 -0.2953 C 0 0 0 0 0 0 -6.7399 8.8042 7.9758 H 0 0 0 0 0 0 -5.2953 9.7841 8.2544 H 0 0 0 0 0 0 -5.4617 8.8598 6.7601 H 0 0 0 0 0 0 -4.1198 6.9023 6.6865 H 0 0 0 0 0 0 -3.2747 4.6376 10.2705 H 0 0 0 0 0 0 -4.6053 6.2262 11.5833 H 0 0 0 0 0 0 -2.9441 3.0302 8.5951 H 0 0 0 0 0 0 -1.4958 4.0126 8.8732 H 0 0 0 0 0 0 -2.0998 4.2504 5.7451 H 0 0 0 0 0 0 0.4710 1.5192 5.4120 H 0 0 0 0 0 0 1.3472 0.8054 3.2201 H 0 0 0 0 0 0 -1.3196 3.5245 1.2199 H 0 0 0 0 0 0 -2.2277 4.2653 3.4079 H 0 0 0 0 0 0 0.6134 -0.6329 -0.0453 H 0 0 0 0 0 0 -1.4590 -2.2940 0.3537 H 0 0 0 0 0 0 -2.9428 -1.5906 -0.2969 H 0 0 0 0 0 0 -1.5009 -1.6825 -1.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00674590 > -31.7376 > 8.81491e-05 > 1 > ZINC00674590-182 $$$$ ZINC00674701 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.4666 1.2163 5.6490 C 0 0 0 0 0 0 1.5713 0.7047 4.5356 C 0 0 0 0 0 0 0.1970 0.4992 4.7741 C 0 0 0 0 0 0 -0.6591 0.0216 3.7486 C 0 0 0 0 0 0 -0.1138 -0.2499 2.4680 C 0 0 0 0 0 0 1.2637 -0.0412 2.2379 C 0 0 0 0 0 0 2.1041 0.4320 3.2594 C 0 0 0 0 0 0 3.9547 0.6954 2.8926 Br 0 0 0 0 0 0 -0.9867 -0.7664 1.3242 C 0 0 0 0 0 0 -0.5435 -2.1642 0.8647 C 0 0 0 0 0 0 -1.0260 0.2275 0.1529 C 0 0 0 0 0 0 -2.0082 -0.1941 3.9342 O 0 0 0 0 0 0 -2.5779 0.0626 5.2183 C 0 0 0 0 0 0 -4.0755 -0.2521 5.1865 C 0 0 0 0 0 0 -4.7573 -0.0424 6.1877 O 0 0 0 0 0 0 -4.5429 -0.7388 4.0244 N 0 0 0 0 0 0 -5.8581 -1.1232 3.6507 C 0 0 0 0 0 0 -6.9016 -1.3617 4.5767 C 0 0 0 0 0 0 -8.1775 -1.7544 4.1264 C 0 0 0 0 0 0 -8.4340 -1.9110 2.7454 C 0 0 0 0 0 0 -7.3855 -1.6986 1.8263 C 0 0 0 0 0 0 -6.1093 -1.3064 2.2747 C 0 0 0 0 0 0 -9.7838 -2.3399 2.2498 C 0 0 0 0 0 0 -9.9237 -3.0030 1.2295 O 0 0 0 0 0 0 -10.8272 -1.8960 2.9381 N 0 0 0 0 0 0 3.2612 0.4985 5.8551 H 0 0 0 0 0 0 2.9265 2.1619 5.3599 H 0 0 0 0 0 0 1.9108 1.3793 6.5723 H 0 0 0 0 0 0 -0.1810 0.7172 5.7607 H 0 0 0 0 0 0 1.6897 -0.2445 1.2671 H 0 0 0 0 0 0 -2.0128 -0.8693 1.6747 H 0 0 0 0 0 0 -0.5648 -2.8713 1.6948 H 0 0 0 0 0 0 0.4690 -2.1584 0.4606 H 0 0 0 0 0 0 -1.2045 -2.5505 0.0885 H 0 0 0 0 0 0 -1.6945 -0.1202 -0.6351 H 0 0 0 0 0 0 -1.3868 1.2026 0.4823 H 0 0 0 0 0 0 -0.0414 0.3718 -0.2921 H 0 0 0 0 0 0 -2.1096 -0.5610 5.9812 H 0 0 0 0 0 0 -2.4499 1.1100 5.4954 H 0 0 0 0 0 0 -3.8320 -0.7910 3.3093 H 0 0 0 0 0 0 -6.7446 -1.2633 5.6403 H 0 0 0 0 0 0 -8.9497 -1.9489 4.8556 H 0 0 0 0 0 0 -7.5647 -1.8376 0.7690 H 0 0 0 0 0 0 -5.3270 -1.1462 1.5472 H 0 0 0 0 0 0 -10.6819 -1.2967 3.7325 H 0 0 0 0 0 0 -11.7467 -2.1415 2.6107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00674701 > -21.4028 > 0.000122573 > 1 > ZINC00674701-183 $$$$ ZINC00674958 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1701 0.2453 0.6879 C 0 0 0 0 0 0 1.1276 1.3458 0.5458 C 0 0 0 0 0 0 1.4650 2.5152 0.7069 O 0 0 0 0 0 0 -0.1206 0.9357 0.2616 N 0 0 0 0 0 0 -1.2990 1.7072 0.0658 C 0 0 0 0 0 0 -1.2923 3.0869 -0.2508 C 0 0 0 0 0 0 -2.5027 3.7800 -0.4485 C 0 0 0 0 0 0 -3.7417 3.1088 -0.3313 C 0 0 0 0 0 0 -3.7450 1.7276 -0.0424 C 0 0 0 0 0 0 -2.5354 1.0337 0.1551 C 0 0 0 0 0 0 -5.0420 3.8270 -0.5532 C 0 0 0 0 0 0 -6.0409 3.2410 -0.9721 O 0 0 0 0 0 0 -5.0729 5.1152 -0.2065 N 0 0 0 0 0 0 -6.2596 5.8441 -0.3526 N 0 0 0 0 0 0 -6.2955 7.1331 -0.0046 C 0 0 0 0 0 0 -5.2945 7.7054 0.4249 O 0 0 0 0 0 0 -7.5727 7.8503 -0.2082 C 0 0 0 0 0 0 -7.8179 9.1669 -0.5259 C 0 0 0 0 0 0 -9.2315 9.4677 -0.5908 C 0 0 0 0 0 0 -9.9216 10.6667 -0.8836 C 0 0 0 0 0 0 -11.3281 10.7379 -0.8937 C 0 0 0 0 0 0 -12.1034 9.5898 -0.6060 C 0 0 0 0 0 0 -11.4428 8.3842 -0.3113 C 0 0 0 0 0 0 -10.0370 8.3216 -0.3034 C 0 0 0 0 0 0 -9.0321 6.9212 0.0402 S 0 0 0 0 0 0 -13.4793 9.5629 -0.5921 O 0 0 0 0 0 0 -14.1777 10.7658 -0.8806 C 0 0 0 0 0 0 -6.6758 10.3913 -0.8434 Cl 0 0 0 0 0 0 2.2391 -0.3396 -0.2292 H 0 0 0 0 0 0 3.1512 0.6772 0.8886 H 0 0 0 0 0 0 1.9168 -0.4184 1.5144 H 0 0 0 0 0 0 -0.2462 -0.0625 0.2261 H 0 0 0 0 0 0 -0.3679 3.6347 -0.3594 H 0 0 0 0 0 0 -2.4614 4.8295 -0.7015 H 0 0 0 0 0 0 -4.6840 1.1959 0.0290 H 0 0 0 0 0 0 -2.5711 -0.0222 0.3800 H 0 0 0 0 0 0 -4.3261 5.6752 0.1858 H 0 0 0 0 0 0 -7.0122 5.2769 -0.7226 H 0 0 0 0 0 0 -9.3413 11.5500 -1.1041 H 0 0 0 0 0 0 -11.7890 11.6865 -1.1253 H 0 0 0 0 0 0 -12.0229 7.5013 -0.0888 H 0 0 0 0 0 0 -13.9427 11.5471 -0.1565 H 0 0 0 0 0 0 -13.9552 11.1249 -1.8863 H 0 0 0 0 0 0 -15.2504 10.5802 -0.8276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00674958 > -16.2491 > 0.00010955 > 1 > ZINC00674958-184 $$$$ ZINC00675232 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.8052 -9.1201 -0.4121 C 0 0 0 0 0 0 5.6686 -9.6095 -1.7244 C 0 0 0 0 0 0 4.6610 -9.0947 -2.5613 C 0 0 0 0 0 0 3.7920 -8.0931 -2.0879 C 0 0 0 0 0 0 3.9191 -7.5937 -0.7723 C 0 0 0 0 0 0 4.9370 -8.1179 0.0641 C 0 0 0 0 0 0 3.0308 -6.6148 -0.3826 O 0 0 0 0 0 0 3.1357 -6.0774 0.9342 C 0 0 0 0 0 0 2.0560 -5.0103 1.1315 C 0 0 0 0 0 0 2.0464 -4.3443 2.1645 O 0 0 0 0 0 0 1.1808 -4.8717 0.1207 N 0 0 0 0 0 0 0.0827 -3.9833 -0.0199 C 0 0 0 0 0 0 -0.5367 -3.3261 1.0724 C 0 0 0 0 0 0 -1.6300 -2.4649 0.8542 C 0 0 0 0 0 0 -2.1037 -2.2505 -0.4530 C 0 0 0 0 0 0 -1.5174 -2.9242 -1.5411 C 0 0 0 0 0 0 -0.4258 -3.7878 -1.3230 C 0 0 0 0 0 0 -3.4864 -1.1417 -0.7240 S 0 0 0 0 0 0 -4.3407 -1.1756 0.4721 O 0 0 0 0 0 0 -4.0475 -1.4193 -2.0548 O 0 0 0 0 0 0 -2.7589 0.4336 -0.7920 N 0 0 0 0 0 0 -2.2716 0.9964 -2.0609 C 0 0 0 0 0 0 -0.8925 0.4598 -2.4836 C 0 0 0 0 0 0 0.2006 0.4230 -1.3972 C 0 0 0 0 0 0 0.0725 1.4780 -0.2853 C 0 0 0 0 0 0 -0.9239 1.0635 0.8125 C 0 0 0 0 0 0 -2.4113 1.1774 0.4316 C 0 0 0 0 0 0 2.5623 -7.4742 -3.1320 Cl 0 0 0 0 0 0 6.5784 -9.5144 0.2322 H 0 0 0 0 0 0 6.3347 -10.3784 -2.0893 H 0 0 0 0 0 0 4.5515 -9.4667 -3.5694 H 0 0 0 0 0 0 5.0741 -7.7694 1.0763 H 0 0 0 0 0 0 4.1134 -5.6180 1.0876 H 0 0 0 0 0 0 2.9949 -6.8574 1.6837 H 0 0 0 0 0 0 1.3931 -5.4675 -0.6686 H 0 0 0 0 0 0 -0.1973 -3.4733 2.0869 H 0 0 0 0 0 0 -2.1086 -1.9621 1.6819 H 0 0 0 0 0 0 -1.9081 -2.7709 -2.5364 H 0 0 0 0 0 0 0.0193 -4.2938 -2.1680 H 0 0 0 0 0 0 -2.2369 2.0834 -1.9830 H 0 0 0 0 0 0 -3.0014 0.7887 -2.8450 H 0 0 0 0 0 0 -0.5413 1.0844 -3.3059 H 0 0 0 0 0 0 -1.0009 -0.5344 -2.9155 H 0 0 0 0 0 0 0.2304 -0.5680 -0.9438 H 0 0 0 0 0 0 1.1684 0.5364 -1.8873 H 0 0 0 0 0 0 1.0511 1.5900 0.1833 H 0 0 0 0 0 0 -0.1738 2.4583 -0.6944 H 0 0 0 0 0 0 -0.7578 1.6997 1.6827 H 0 0 0 0 0 0 -0.6955 0.0555 1.1540 H 0 0 0 0 0 0 -2.6807 2.2255 0.2969 H 0 0 0 0 0 0 -3.0283 0.8238 1.2586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00675232 > 12.3236 > 7.33457e-05 > 1 > ZINC00675232-185 $$$$ ZINC00675237 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.6313 -1.9759 -9.3292 C 0 0 0 0 0 0 9.1301 -3.2694 -9.0870 C 0 0 0 0 0 0 8.9243 -3.8747 -7.8333 C 0 0 0 0 0 0 8.2219 -3.1890 -6.8238 C 0 0 0 0 0 0 7.7165 -1.8900 -7.0548 C 0 0 0 0 0 0 7.9282 -1.2876 -8.3208 C 0 0 0 0 0 0 7.0408 -1.2844 -6.0176 O 0 0 0 0 0 0 6.5058 0.0224 -6.2169 C 0 0 0 0 0 0 5.8009 0.4797 -4.9374 C 0 0 0 0 0 0 5.1702 1.5347 -4.9388 O 0 0 0 0 0 0 5.9193 -0.3420 -3.8801 N 0 0 0 0 0 0 5.3907 -0.2222 -2.5682 C 0 0 0 0 0 0 4.9535 1.0052 -2.0103 C 0 0 0 0 0 0 4.4508 1.0476 -0.6948 C 0 0 0 0 0 0 4.3804 -0.1343 0.0654 C 0 0 0 0 0 0 4.8347 -1.3543 -0.4692 C 0 0 0 0 0 0 5.3403 -1.3958 -1.7836 C 0 0 0 0 0 0 3.7230 -0.0828 1.7318 S 0 0 0 0 0 0 3.8925 1.2802 2.2566 O 0 0 0 0 0 0 4.2446 -1.2414 2.4720 O 0 0 0 0 0 0 2.0223 -0.3406 1.5002 N 0 0 0 0 0 0 1.5185 -1.6999 1.2205 C 0 0 0 0 0 0 1.1773 -1.8799 -0.2698 C 0 0 0 0 0 0 0.2177 -0.7871 -0.7554 C 0 0 0 0 0 0 0.8243 0.5937 -0.4791 C 0 0 0 0 0 0 1.1726 0.7638 1.0112 C 0 0 0 0 0 0 7.9796 -3.9507 -5.2919 Cl 0 0 0 0 0 0 8.7885 -1.5092 -10.2914 H 0 0 0 0 0 0 9.6696 -3.7970 -9.8607 H 0 0 0 0 0 0 9.3050 -4.8672 -7.6419 H 0 0 0 0 0 0 7.5621 -0.2975 -8.5457 H 0 0 0 0 0 0 5.7828 0.0237 -7.0341 H 0 0 0 0 0 0 7.2985 0.7345 -6.4507 H 0 0 0 0 0 0 6.4234 -1.1919 -4.0963 H 0 0 0 0 0 0 5.0020 1.9286 -2.5682 H 0 0 0 0 0 0 4.1151 1.9796 -0.2639 H 0 0 0 0 0 0 4.7888 -2.2497 0.1336 H 0 0 0 0 0 0 5.6835 -2.3392 -2.1841 H 0 0 0 0 0 0 0.6280 -1.8681 1.8272 H 0 0 0 0 0 0 2.2468 -2.4463 1.5398 H 0 0 0 0 0 0 0.7318 -2.8625 -0.4289 H 0 0 0 0 0 0 2.0882 -1.8595 -0.8677 H 0 0 0 0 0 0 0.0180 -0.9053 -1.8208 H 0 0 0 0 0 0 -0.7405 -0.8803 -0.2427 H 0 0 0 0 0 0 1.7154 0.7306 -1.0910 H 0 0 0 0 0 0 0.1260 1.3738 -0.7845 H 0 0 0 0 0 0 0.2580 0.7824 1.6049 H 0 0 0 0 0 0 1.6631 1.7228 1.1825 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00675237 > 8.01704 > 0.000140308 > 1 > ZINC00675237-186 $$$$ ZINC00675239 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.8318 2.8372 9.8677 C 0 0 0 0 0 0 -5.7738 3.2118 10.7168 C 0 0 0 0 0 0 -4.4559 3.2338 10.2238 C 0 0 0 0 0 0 -4.1957 2.8823 8.8853 C 0 0 0 0 0 0 -5.2494 2.5043 8.0233 C 0 0 0 0 0 0 -6.5742 2.4850 8.5281 C 0 0 0 0 0 0 -4.9143 2.1737 6.7280 O 0 0 0 0 0 0 -5.9520 1.7968 5.8254 C 0 0 0 0 0 0 -5.3414 1.4817 4.4575 C 0 0 0 0 0 0 -6.0818 1.2428 3.5059 O 0 0 0 0 0 0 -3.9986 1.5042 4.3985 N 0 0 0 0 0 0 -3.1282 1.2688 3.3020 C 0 0 0 0 0 0 -3.5201 0.5853 2.1238 C 0 0 0 0 0 0 -2.5940 0.3776 1.0823 C 0 0 0 0 0 0 -1.2752 0.8508 1.2134 C 0 0 0 0 0 0 -0.8695 1.5132 2.3872 C 0 0 0 0 0 0 -1.7952 1.7185 3.4296 C 0 0 0 0 0 0 -0.1010 0.6011 -0.1193 S 0 0 0 0 0 0 -0.5215 -0.5696 -0.9027 O 0 0 0 0 0 0 1.2591 0.7011 0.4300 O 0 0 0 0 0 0 -0.3451 1.9902 -1.1150 N 0 0 0 0 0 0 -1.5372 2.1125 -1.9580 C 0 0 0 0 0 0 -1.9421 3.5849 -1.8578 C 0 0 0 0 0 0 -0.6265 4.3015 -1.5647 C 0 0 0 0 0 0 0.1371 3.3056 -0.6901 C 0 0 0 0 0 0 -2.5704 2.9168 8.3000 Cl 0 0 0 0 0 0 -7.8447 2.8195 10.2446 H 0 0 0 0 0 0 -5.9718 3.4817 11.7444 H 0 0 0 0 0 0 -3.6401 3.5205 10.8710 H 0 0 0 0 0 0 -7.4124 2.2033 7.9094 H 0 0 0 0 0 0 -6.6749 2.6055 5.7078 H 0 0 0 0 0 0 -6.4756 0.9099 6.1851 H 0 0 0 0 0 0 -3.5713 1.7825 5.2721 H 0 0 0 0 0 0 -4.5219 0.2019 1.9993 H 0 0 0 0 0 0 -2.8865 -0.1471 0.1846 H 0 0 0 0 0 0 0.1505 1.8573 2.4796 H 0 0 0 0 0 0 -1.4711 2.2284 4.3258 H 0 0 0 0 0 0 -1.2715 1.8385 -2.9799 H 0 0 0 0 0 0 -2.3321 1.4428 -1.6286 H 0 0 0 0 0 0 -2.6319 3.7216 -1.0236 H 0 0 0 0 0 0 -2.4320 3.9495 -2.7612 H 0 0 0 0 0 0 -0.7667 5.2688 -1.0811 H 0 0 0 0 0 0 -0.0808 4.4671 -2.4949 H 0 0 0 0 0 0 -0.0998 3.4576 0.3632 H 0 0 0 0 0 0 1.2195 3.3758 -0.8084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00675239 > 15.4847 > 0.000135411 > 1 > ZINC00675239-187 $$$$ ZINC00675241 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.1941 5.7415 4.5677 C 0 0 0 0 0 0 2.4567 4.9618 3.4689 C 0 0 0 0 0 0 3.2134 5.0041 2.1339 C 0 0 0 0 0 0 2.4818 4.2082 1.0402 C 0 0 0 0 0 0 1.0789 4.6434 0.8976 N 0 0 0 0 0 0 0.2982 4.7122 2.1484 C 0 0 0 0 0 0 1.0403 5.5062 3.2363 C 0 0 0 0 0 0 0.2437 4.2321 -0.5629 S 0 0 0 0 0 0 1.1847 4.4215 -1.6767 O 0 0 0 0 0 0 -1.0508 4.9287 -0.5419 O 0 0 0 0 0 0 -0.0516 2.4758 -0.3601 C 0 0 0 0 0 0 -1.2079 2.0353 0.3097 C 0 0 0 0 0 0 -1.4336 0.6554 0.4838 C 0 0 0 0 0 0 -0.4994 -0.2889 -0.0111 C 0 0 0 0 0 0 0.6476 0.1675 -0.6980 C 0 0 0 0 0 0 0.8750 1.5474 -0.8702 C 0 0 0 0 0 0 -0.6629 -1.6937 0.1128 N 0 0 0 0 0 0 -1.4503 -2.4042 0.9389 C 0 0 0 0 0 0 -2.2021 -1.9195 1.7818 O 0 0 0 0 0 0 -1.3609 -3.9258 0.7967 C 0 0 0 0 0 0 -0.3354 -4.2513 -0.1394 O 0 0 0 0 0 0 -0.0843 -5.5782 -0.4137 C 0 0 0 0 0 0 -0.7942 -6.6563 0.1730 C 0 0 0 0 0 0 -0.4750 -7.9868 -0.1628 C 0 0 0 0 0 0 0.5532 -8.2566 -1.0851 C 0 0 0 0 0 0 1.2629 -7.1924 -1.6720 C 0 0 0 0 0 0 0.9459 -5.8618 -1.3381 C 0 0 0 0 0 0 1.8301 -4.5701 -2.0697 Cl 0 0 0 0 0 0 3.3035 6.7942 4.3041 H 0 0 0 0 0 0 2.6562 5.6910 5.5149 H 0 0 0 0 0 0 4.1923 5.3362 4.7360 H 0 0 0 0 0 0 2.3787 3.9217 3.7894 H 0 0 0 0 0 0 4.2213 4.6065 2.2593 H 0 0 0 0 0 0 3.3312 6.0384 1.8066 H 0 0 0 0 0 0 2.5023 3.1416 1.2668 H 0 0 0 0 0 0 3.0029 4.3383 0.0906 H 0 0 0 0 0 0 -0.6657 5.1841 1.9521 H 0 0 0 0 0 0 0.0878 3.6994 2.4938 H 0 0 0 0 0 0 0.4670 5.4738 4.1636 H 0 0 0 0 0 0 1.0892 6.5563 2.9436 H 0 0 0 0 0 0 -1.9167 2.7600 0.6834 H 0 0 0 0 0 0 -2.3350 0.3465 0.9919 H 0 0 0 0 0 0 1.3657 -0.5358 -1.0953 H 0 0 0 0 0 0 1.7525 1.9014 -1.3917 H 0 0 0 0 0 0 -0.0721 -2.2770 -0.4651 H 0 0 0 0 0 0 -1.1421 -4.3562 1.7751 H 0 0 0 0 0 0 -2.3279 -4.3009 0.4585 H 0 0 0 0 0 0 -1.5893 -6.4912 0.8839 H 0 0 0 0 0 0 -1.0213 -8.8028 0.2890 H 0 0 0 0 0 0 0.7977 -9.2774 -1.3425 H 0 0 0 0 0 0 2.0530 -7.3937 -2.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 M END > ZINC00675241 > 10.6321 > 9.04406e-05 > 1 > ZINC00675241-188 $$$$ ZINC00675629 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.9394 -10.4498 0.6306 C 0 0 0 0 0 0 5.0872 -9.4371 1.1078 C 0 0 0 0 0 0 4.2422 -8.7497 0.2153 C 0 0 0 0 0 0 4.2365 -9.0622 -1.1594 C 0 0 0 0 0 0 5.0985 -10.0841 -1.6319 C 0 0 0 0 0 0 5.9439 -10.7719 -0.7392 C 0 0 0 0 0 0 3.3785 -8.3400 -1.9592 O 0 0 0 0 0 0 3.3610 -8.6298 -3.3593 C 0 0 0 0 0 0 2.3519 -7.7200 -4.0634 C 0 0 0 0 0 0 2.2093 -7.8335 -5.2785 O 0 0 0 0 0 0 1.7056 -6.8625 -3.2441 N 0 0 0 0 0 0 0.7628 -5.9053 -3.4691 C 0 0 0 0 0 0 0.0546 -5.4733 -4.9266 S 0 0 0 0 0 0 0.4518 -5.3518 -2.2629 N 0 0 0 0 0 0 -0.4065 -4.2553 -1.9773 C 0 0 0 0 0 0 -1.3737 -4.4123 -0.9609 C 0 0 0 0 0 0 -2.2080 -3.3341 -0.6041 C 0 0 0 0 0 0 -2.0571 -2.0894 -1.2446 C 0 0 0 0 0 0 -1.0939 -1.9219 -2.2576 C 0 0 0 0 0 0 -0.2574 -2.9989 -2.6119 C 0 0 0 0 0 0 -3.1181 -0.7209 -0.7780 S 0 0 0 0 0 0 -4.3915 -1.2755 -0.2954 O 0 0 0 0 0 0 -3.0929 0.2761 -1.8583 O 0 0 0 0 0 0 -2.3170 -0.0136 0.5910 N 0 0 0 0 0 0 -1.3131 1.0492 0.4258 C 0 0 0 0 0 0 0.0816 0.5254 0.0399 C 0 0 0 0 0 0 0.6141 -0.6840 0.8340 C 0 0 0 0 0 0 0.1037 -0.8110 2.2796 C 0 0 0 0 0 0 -1.2855 -1.4694 2.3625 C 0 0 0 0 0 0 -2.4643 -0.5717 1.9462 C 0 0 0 0 0 0 6.5888 -10.9787 1.3139 H 0 0 0 0 0 0 5.0816 -9.1875 2.1590 H 0 0 0 0 0 0 3.5926 -7.9742 0.5927 H 0 0 0 0 0 0 5.1344 -10.3639 -2.6737 H 0 0 0 0 0 0 6.5979 -11.5495 -1.1070 H 0 0 0 0 0 0 3.0725 -9.6672 -3.5356 H 0 0 0 0 0 0 4.3445 -8.4625 -3.8011 H 0 0 0 0 0 0 2.0286 -6.9836 -2.2979 H 0 0 0 0 0 0 0.7930 -5.8274 -1.4444 H 0 0 0 0 0 0 -1.4961 -5.3618 -0.4604 H 0 0 0 0 0 0 -2.9641 -3.4482 0.1590 H 0 0 0 0 0 0 -1.0008 -0.9673 -2.7547 H 0 0 0 0 0 0 0.4884 -2.8565 -3.3813 H 0 0 0 0 0 0 -1.2474 1.6286 1.3472 H 0 0 0 0 0 0 -1.6620 1.7541 -0.3306 H 0 0 0 0 0 0 0.7817 1.3533 0.1596 H 0 0 0 0 0 0 0.1056 0.2932 -1.0241 H 0 0 0 0 0 0 0.3841 -1.6025 0.2941 H 0 0 0 0 0 0 1.7032 -0.6278 0.8432 H 0 0 0 0 0 0 0.8029 -1.4439 2.8274 H 0 0 0 0 0 0 0.1154 0.1529 2.7896 H 0 0 0 0 0 0 -1.4566 -1.7789 3.3943 H 0 0 0 0 0 0 -1.2912 -2.3922 1.7853 H 0 0 0 0 0 0 -2.5775 0.2479 2.6567 H 0 0 0 0 0 0 -3.3949 -1.1374 2.0066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00675629 > 13.5292 > 8.65491e-05 > 1 > ZINC00675629-189 $$$$ ZINC00675641 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.6601 3.1063 12.5629 C 0 0 0 0 0 0 -7.8814 1.9265 11.8264 C 0 0 0 0 0 0 -6.8048 1.2829 11.1856 C 0 0 0 0 0 0 -5.5029 1.8175 11.2804 C 0 0 0 0 0 0 -5.2841 2.9994 12.0188 C 0 0 0 0 0 0 -6.3613 3.6422 12.6592 C 0 0 0 0 0 0 -4.3452 1.1312 10.5814 C 0 0 0 0 0 0 -4.1552 1.6619 9.1489 C 0 0 0 0 0 0 -3.0009 0.9973 8.3927 C 0 0 0 0 0 0 -2.3092 0.1617 8.9696 O 0 0 0 0 0 0 -2.8577 1.4212 7.1163 N 0 0 0 0 0 0 -1.9821 1.0692 6.1301 C 0 0 0 0 0 0 -0.7431 -0.0599 6.1918 S 0 0 0 0 0 0 -2.2676 1.8358 5.0389 N 0 0 0 0 0 0 -1.7081 1.7698 3.7336 C 0 0 0 0 0 0 -1.6932 0.5683 2.9853 C 0 0 0 0 0 0 -1.1777 0.5558 1.6741 C 0 0 0 0 0 0 -0.7058 1.7509 1.0989 C 0 0 0 0 0 0 -0.7255 2.9531 1.8322 C 0 0 0 0 0 0 -1.2381 2.9640 3.1449 C 0 0 0 0 0 0 -0.0662 1.7417 -0.5765 S 0 0 0 0 0 0 0.3940 0.3817 -0.8904 O 0 0 0 0 0 0 0.8311 2.8953 -0.7348 O 0 0 0 0 0 0 -1.4585 2.0447 -1.5577 N 0 0 0 0 0 0 -2.4514 0.9745 -1.7550 C 0 0 0 0 0 0 -3.6887 1.1978 -0.8650 C 0 0 0 0 0 0 -4.2125 2.5054 -1.0635 O 0 0 0 0 0 0 -3.2740 3.5192 -0.7264 C 0 0 0 0 0 0 -2.0218 3.4040 -1.6151 C 0 0 0 0 0 0 -8.4858 3.5980 13.0568 H 0 0 0 0 0 0 -8.8772 1.5133 11.7556 H 0 0 0 0 0 0 -6.9830 0.3766 10.6247 H 0 0 0 0 0 0 -4.2902 3.4158 12.0999 H 0 0 0 0 0 0 -6.1909 4.5453 13.2274 H 0 0 0 0 0 0 -4.5214 0.0542 10.5672 H 0 0 0 0 0 0 -3.4349 1.2796 11.1652 H 0 0 0 0 0 0 -3.9743 2.7365 9.1833 H 0 0 0 0 0 0 -5.0753 1.5088 8.5842 H 0 0 0 0 0 0 -3.5440 2.1087 6.8666 H 0 0 0 0 0 0 -2.8838 2.6188 5.1777 H 0 0 0 0 0 0 -2.0627 -0.3517 3.4164 H 0 0 0 0 0 0 -1.1435 -0.3622 1.1055 H 0 0 0 0 0 0 -0.3463 3.8586 1.3808 H 0 0 0 0 0 0 -1.2493 3.8913 3.6992 H 0 0 0 0 0 0 -2.7533 0.9741 -2.8027 H 0 0 0 0 0 0 -2.0064 -0.0026 -1.5637 H 0 0 0 0 0 0 -3.4523 1.0509 0.1885 H 0 0 0 0 0 0 -4.4606 0.4692 -1.1140 H 0 0 0 0 0 0 -3.0184 3.4505 0.3307 H 0 0 0 0 0 0 -3.7428 4.4929 -0.8706 H 0 0 0 0 0 0 -1.2726 4.1430 -1.3292 H 0 0 0 0 0 0 -2.2892 3.6226 -2.6494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00675641 > 3.82449 > 0.000126934 > 1 > ZINC00675641-190 $$$$ ZINC00675727 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.1311 6.4815 2.7431 C 0 0 0 0 0 0 1.6139 6.3982 2.9596 C 0 0 0 0 0 0 0.8963 5.6019 1.8530 C 0 0 0 0 0 0 -0.6122 5.4670 2.0958 C 0 0 0 0 0 0 -1.2212 6.4310 2.5522 O 0 0 0 0 0 0 -1.1340 4.2628 1.7690 N 0 0 0 0 0 0 -2.4068 3.7732 1.8256 C 0 0 0 0 0 0 -3.7994 4.5490 2.3484 S 0 0 0 0 0 0 -2.3642 2.4798 1.3958 N 0 0 0 0 0 0 -3.4401 1.5783 1.1708 C 0 0 0 0 0 0 -3.3535 0.2834 1.7271 C 0 0 0 0 0 0 -4.3677 -0.6635 1.4807 C 0 0 0 0 0 0 -5.4613 -0.3185 0.6631 C 0 0 0 0 0 0 -5.5491 0.9631 0.0888 C 0 0 0 0 0 0 -4.5329 1.9081 0.3334 C 0 0 0 0 0 0 -6.7346 -1.5295 0.3106 S 0 0 0 0 0 0 -6.4905 -2.7566 1.0829 O 0 0 0 0 0 0 -8.0467 -0.8689 0.3034 O 0 0 0 0 0 0 -6.4508 -1.9410 -1.3390 N 0 0 0 0 0 0 -5.2970 -2.2533 -1.9542 C 0 0 0 0 0 0 -5.1573 -1.9747 -3.3287 C 0 0 0 0 0 0 -3.9574 -2.2774 -4.0014 C 0 0 0 0 0 0 -2.8763 -2.8733 -3.3066 C 0 0 0 0 0 0 -3.0282 -3.1612 -1.9367 C 0 0 0 0 0 0 -4.2268 -2.8596 -1.2635 C 0 0 0 0 0 0 -1.6675 -3.1995 -3.8808 O 0 0 0 0 0 0 -1.4998 -2.9764 -5.2734 C 0 0 0 0 0 0 -0.1002 -3.4481 -5.6710 C 0 0 0 0 0 0 3.3698 6.9711 1.7983 H 0 0 0 0 0 0 3.6043 7.0565 3.5399 H 0 0 0 0 0 0 3.5880 5.4915 2.7349 H 0 0 0 0 0 0 1.2051 7.4094 3.0090 H 0 0 0 0 0 0 1.4114 5.9444 3.9311 H 0 0 0 0 0 0 1.3492 4.6138 1.7681 H 0 0 0 0 0 0 1.0376 6.0981 0.8922 H 0 0 0 0 0 0 -0.4406 3.6360 1.4061 H 0 0 0 0 0 0 -1.4562 2.0557 1.3083 H 0 0 0 0 0 0 -2.5186 0.0094 2.3556 H 0 0 0 0 0 0 -4.3133 -1.6528 1.9114 H 0 0 0 0 0 0 -6.3935 1.2106 -0.5378 H 0 0 0 0 0 0 -4.6028 2.8878 -0.1180 H 0 0 0 0 0 0 -7.2300 -1.7019 -1.9296 H 0 0 0 0 0 0 -5.9655 -1.5185 -3.8814 H 0 0 0 0 0 0 -3.8925 -2.0414 -5.0521 H 0 0 0 0 0 0 -2.2163 -3.6274 -1.3983 H 0 0 0 0 0 0 -4.3146 -3.1140 -0.2178 H 0 0 0 0 0 0 -2.2486 -3.5307 -5.8415 H 0 0 0 0 0 0 -1.6088 -1.9157 -5.5050 H 0 0 0 0 0 0 0.0283 -4.5094 -5.4572 H 0 0 0 0 0 0 0.0756 -3.2967 -6.7361 H 0 0 0 0 0 0 0.6666 -2.9008 -5.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00675727 > -4.06227 > 0.000116105 > 1 > ZINC00675727-191 $$$$ ZINC00675768 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.1930 12.6899 0.9233 C 0 0 0 0 0 0 4.0191 12.7145 0.1264 O 0 0 0 0 0 0 3.2235 11.5879 0.0877 C 0 0 0 0 0 0 3.5346 10.3854 0.7696 C 0 0 0 0 0 0 2.6798 9.2709 0.6841 C 0 0 0 0 0 0 1.5030 9.3350 -0.0931 C 0 0 0 0 0 0 1.1822 10.5378 -0.7554 C 0 0 0 0 0 0 2.0361 11.6659 -0.6762 C 0 0 0 0 0 0 1.7777 12.8627 -1.3119 O 0 0 0 0 0 0 0.5524 13.0043 -2.0149 C 0 0 0 0 0 0 0.5697 8.1631 -0.1908 C 0 0 0 0 0 0 -0.6446 8.3295 -0.2964 O 0 0 0 0 0 0 1.1678 6.9633 -0.2388 N 0 0 0 0 0 0 0.4995 5.7889 -0.3125 N 0 0 0 0 0 0 1.1837 4.7209 -0.5012 C 0 0 0 0 0 0 0.5617 3.3951 -0.5958 C 0 0 0 0 0 0 1.2482 2.2285 -0.7973 C 0 0 0 0 0 0 0.3296 1.2088 -0.7964 N 0 0 0 0 0 0 0.5325 0.2247 -0.9199 H 0 0 0 0 0 0 -0.9229 1.6522 -0.6040 N 0 0 0 0 0 0 -0.8093 2.9728 -0.4923 C 0 0 0 0 0 0 -2.0422 3.7435 -0.2807 C 0 0 0 0 0 0 -2.9527 3.3511 0.7256 C 0 0 0 0 0 0 -4.1373 4.0822 0.9449 C 0 0 0 0 0 0 -4.4222 5.2135 0.1574 C 0 0 0 0 0 0 -3.5259 5.6074 -0.8535 C 0 0 0 0 0 0 -2.3462 4.8700 -1.0763 C 0 0 0 0 0 0 -5.8702 6.1108 0.4282 Cl 0 0 0 0 0 0 4.9585 12.5116 1.9736 H 0 0 0 0 0 0 5.8964 11.9332 0.5739 H 0 0 0 0 0 0 5.6909 13.6572 0.8572 H 0 0 0 0 0 0 4.4242 10.2957 1.3732 H 0 0 0 0 0 0 2.9305 8.3756 1.2342 H 0 0 0 0 0 0 0.2661 10.5683 -1.3265 H 0 0 0 0 0 0 0.4861 14.0138 -2.4203 H 0 0 0 0 0 0 0.4909 12.3087 -2.8528 H 0 0 0 0 0 0 -0.3052 12.8569 -1.3569 H 0 0 0 0 0 0 2.1735 6.9161 -0.2372 H 0 0 0 0 0 0 2.2689 4.7746 -0.6000 H 0 0 0 0 0 0 2.3038 2.0421 -0.9325 H 0 0 0 0 0 0 -2.7366 2.4824 1.3304 H 0 0 0 0 0 0 -4.8272 3.7772 1.7175 H 0 0 0 0 0 0 -3.7396 6.4788 -1.4547 H 0 0 0 0 0 0 -1.6654 5.1823 -1.8542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00675768 > 27.8926 > 7.44133e-05 > 1 > ZINC00675768-192 $$$$ ZINC00675768 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.4222 12.6519 -0.2803 C 0 0 0 0 0 0 4.0198 12.7386 -0.0818 O 0 0 0 0 0 0 3.2621 11.5930 -0.2127 C 0 0 0 0 0 0 3.8102 10.3212 -0.5125 C 0 0 0 0 0 0 2.9793 9.1915 -0.6290 C 0 0 0 0 0 0 1.5855 9.3110 -0.4380 C 0 0 0 0 0 0 1.0370 10.5798 -0.1593 C 0 0 0 0 0 0 1.8648 11.7237 -0.0397 C 0 0 0 0 0 0 1.3838 12.9858 0.2417 O 0 0 0 0 0 0 -0.0198 13.1651 0.3561 C 0 0 0 0 0 0 0.6762 8.1237 -0.5696 C 0 0 0 0 0 0 -0.4629 8.2472 -1.0183 O 0 0 0 0 0 0 1.1770 6.9676 -0.1090 N 0 0 0 0 0 0 0.5020 5.7952 -0.1246 N 0 0 0 0 0 0 1.1162 4.7440 0.2803 C 0 0 0 0 0 0 0.4702 3.4278 0.3020 C 0 0 0 0 0 0 1.0831 2.2035 0.7041 C 0 0 0 0 0 0 0.2668 1.1632 0.6425 N 0 0 0 0 0 0 -1.7120 1.1262 0.0412 H 0 0 0 0 0 0 -0.8895 1.6929 0.2029 N 0 0 0 0 0 0 -0.8130 3.0499 -0.0157 C 0 0 0 0 0 0 -1.9859 3.7774 -0.4938 C 0 0 0 0 0 0 -3.2112 3.6823 0.2024 C 0 0 0 0 0 0 -4.3503 4.3762 -0.2523 C 0 0 0 0 0 0 -4.2747 5.1725 -1.4102 C 0 0 0 0 0 0 -3.0605 5.2702 -2.1142 C 0 0 0 0 0 0 -1.9252 4.5704 -1.6605 C 0 0 0 0 0 0 -5.6688 6.0220 -1.9653 Cl 0 0 0 0 0 0 5.8875 11.9856 0.4472 H 0 0 0 0 0 0 5.6621 12.3138 -1.2892 H 0 0 0 0 0 0 5.8639 13.6399 -0.1509 H 0 0 0 0 0 0 4.8698 10.1878 -0.6647 H 0 0 0 0 0 0 3.4236 8.2398 -0.8812 H 0 0 0 0 0 0 -0.0338 10.6486 -0.0376 H 0 0 0 0 0 0 -0.2326 14.2167 0.5474 H 0 0 0 0 0 0 -0.5344 12.8874 -0.5649 H 0 0 0 0 0 0 -0.4287 12.5901 1.1879 H 0 0 0 0 0 0 2.1033 6.9544 0.2859 H 0 0 0 0 0 0 2.1510 4.8032 0.6214 H 0 0 0 0 0 0 2.0967 2.0406 1.0415 H 0 0 0 0 0 0 -3.2768 3.0860 1.1008 H 0 0 0 0 0 0 -5.2821 4.3052 0.2894 H 0 0 0 0 0 0 -2.9971 5.8886 -2.9975 H 0 0 0 0 0 0 -0.9957 4.6592 -2.2039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 40 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00675768 > 23.1746 > 8.42565e-05 > 1 > ZINC00675768-193 $$$$ ZINC00676239 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.8220 7.2466 -1.6003 C 0 0 0 0 0 0 -2.3744 7.0375 -2.0562 C 0 0 0 0 0 0 -1.7307 5.8475 -1.3725 C 0 0 0 0 0 0 -1.8259 4.5652 -1.9497 C 0 0 0 0 0 0 -1.2153 3.4614 -1.3244 C 0 0 0 0 0 0 -0.5060 3.6254 -0.1161 C 0 0 0 0 0 0 -0.4349 4.9076 0.4708 C 0 0 0 0 0 0 -1.0411 6.0145 -0.1547 C 0 0 0 0 0 0 0.1715 2.4778 0.4957 C 0 0 0 0 0 0 1.5263 2.3715 0.9431 C 0 0 0 0 0 0 1.6338 1.0798 1.3799 C 0 0 0 0 0 0 0.4053 0.4928 1.1916 N 0 0 0 0 0 0 0.1688 -0.4653 1.4168 H 0 0 0 0 0 0 -0.4907 1.3357 0.6454 N 0 0 0 0 0 0 2.5709 3.3922 0.9045 C 0 0 0 0 0 0 3.8096 3.0972 1.0793 N 0 0 0 0 0 0 4.6196 4.2269 0.9416 N 0 0 2 0 0 0 5.3798 4.5503 -0.5734 S 0 0 0 0 0 0 6.1056 5.8174 -0.4118 O 0 0 0 0 0 0 6.0856 3.3252 -0.9755 O 0 0 0 0 0 0 3.9982 4.8199 -1.6881 C 0 0 0 0 0 0 3.6011 3.8039 -2.5808 C 0 0 0 0 0 0 2.5023 4.0197 -3.4382 C 0 0 0 0 0 0 1.8079 5.2459 -3.4011 C 0 0 0 0 0 0 2.2037 6.2559 -2.5011 C 0 0 0 0 0 0 3.3033 6.0452 -1.6435 C 0 0 0 0 0 0 0.3471 5.5461 -4.5810 Br 0 0 0 0 0 0 -3.8741 7.4230 -0.5256 H 0 0 0 0 0 0 -4.2694 8.1045 -2.1024 H 0 0 0 0 0 0 -4.4336 6.3722 -1.8246 H 0 0 0 0 0 0 -1.7856 7.9327 -1.8526 H 0 0 0 0 0 0 -2.3411 6.8912 -3.1369 H 0 0 0 0 0 0 -2.3580 4.4250 -2.8796 H 0 0 0 0 0 0 -1.2819 2.4817 -1.7757 H 0 0 0 0 0 0 0.0840 5.0445 1.4079 H 0 0 0 0 0 0 -0.9780 6.9906 0.3043 H 0 0 0 0 0 0 2.4756 0.5439 1.7949 H 0 0 0 0 0 0 2.2647 4.4187 0.6949 H 0 0 0 0 0 0 5.3388 4.2339 1.6638 H 0 0 0 0 0 0 4.1381 2.8664 -2.5989 H 0 0 0 0 0 0 2.1918 3.2482 -4.1276 H 0 0 0 0 0 0 1.6638 7.1910 -2.4750 H 0 0 0 0 0 0 3.6194 6.8125 -0.9517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00676239 > 13.4154 > 9.6126e-05 > 1 > 17_R_18_16_39 > 17_R_18_16_39 > ZINC00676239-194 $$$$ ZINC00676239 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.0168 7.0788 -1.3767 C 0 0 0 0 0 0 -2.5765 6.9550 -1.8845 C 0 0 0 0 0 0 -1.8310 5.8226 -1.2062 C 0 0 0 0 0 0 -1.8815 4.5217 -1.7450 C 0 0 0 0 0 0 -1.1745 3.4726 -1.1276 C 0 0 0 0 0 0 -0.4130 3.7083 0.0366 C 0 0 0 0 0 0 -0.3833 5.0096 0.5826 C 0 0 0 0 0 0 -1.0858 6.0625 -0.0346 C 0 0 0 0 0 0 0.3450 2.6236 0.6489 C 0 0 0 0 0 0 1.6633 2.5180 1.0042 C 0 0 0 0 0 0 1.7706 1.1836 1.4986 C 0 0 0 0 0 0 0.6176 0.5278 1.4691 N 0 0 0 0 0 0 -1.2239 1.1961 0.8008 H 0 0 0 0 0 0 -0.2469 1.4169 0.9436 N 0 0 0 0 0 0 2.7095 3.5274 0.8626 C 0 0 0 0 0 0 3.9558 3.2233 0.9332 N 0 0 0 0 0 0 4.7589 4.3449 0.7150 N 0 0 2 0 0 0 5.4181 4.6272 -0.8544 S 0 0 0 0 0 0 6.1074 5.9232 -0.7894 O 0 0 0 0 0 0 6.1404 3.4098 -1.2497 O 0 0 0 0 0 0 3.9642 4.8050 -1.8922 C 0 0 0 0 0 0 3.5336 3.7293 -2.6948 C 0 0 0 0 0 0 2.3754 3.8706 -3.4870 C 0 0 0 0 0 0 1.6552 5.0823 -3.4743 C 0 0 0 0 0 0 2.0864 6.1534 -2.6660 C 0 0 0 0 0 0 3.2455 6.0172 -1.8744 C 0 0 0 0 0 0 0.1050 5.2768 -4.5586 Br 0 0 0 0 0 0 -4.0405 7.2727 -0.3040 H 0 0 0 0 0 0 -4.5368 7.8970 -1.8753 H 0 0 0 0 0 0 -4.5794 6.1636 -1.5634 H 0 0 0 0 0 0 -2.0413 7.8909 -1.7191 H 0 0 0 0 0 0 -2.5740 6.7906 -2.9632 H 0 0 0 0 0 0 -2.4489 4.3284 -2.6444 H 0 0 0 0 0 0 -1.2016 2.4856 -1.5665 H 0 0 0 0 0 0 0.1824 5.2041 1.4822 H 0 0 0 0 0 0 -1.0505 7.0539 0.3939 H 0 0 0 0 0 0 2.6482 0.6775 1.8755 H 0 0 0 0 0 0 2.3948 4.5544 0.6679 H 0 0 0 0 0 0 5.5254 4.3616 1.3867 H 0 0 0 0 0 0 4.0902 2.8029 -2.6920 H 0 0 0 0 0 0 2.0394 3.0519 -4.1065 H 0 0 0 0 0 0 1.5278 7.0779 -2.6586 H 0 0 0 0 0 0 3.5890 6.8309 -1.2519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00676239 > 12.7739 > 9.45302e-05 > 1 > 17_R_18_16_39 > 17_R_18_16_39 > ZINC00676239-195 $$$$ ZINC00676451 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4091 -10.1807 1.9483 C 0 0 0 0 0 0 -1.4593 -10.4267 1.0444 C 0 0 0 0 0 0 -2.0351 -9.3571 0.3338 C 0 0 0 0 0 0 -1.5626 -8.0447 0.5261 C 0 0 0 0 0 0 -0.5089 -7.7851 1.4309 C 0 0 0 0 0 0 0.0656 -8.8685 2.1426 C 0 0 0 0 0 0 -0.1031 -6.4749 1.5643 O 0 0 0 0 0 0 0.9656 -6.1749 2.4595 C 0 0 0 0 0 0 1.2385 -4.6689 2.4325 C 0 0 0 0 0 0 2.1990 -4.2173 3.0525 O 0 0 0 0 0 0 0.3859 -3.9340 1.6976 N 0 0 0 0 0 0 0.3602 -2.5352 1.4574 C 0 0 0 0 0 0 1.0207 -1.5879 2.2795 C 0 0 0 0 0 0 0.9405 -0.2127 1.9833 C 0 0 0 0 0 0 0.1971 0.2193 0.8699 C 0 0 0 0 0 0 -0.4767 -0.7098 0.0554 C 0 0 0 0 0 0 -0.3974 -2.0846 0.3535 C 0 0 0 0 0 0 0.1355 1.9641 0.4729 S 0 0 0 0 0 0 -0.9052 2.1944 -0.5395 O 0 0 0 0 0 0 0.1585 2.7225 1.7307 O 0 0 0 0 0 0 1.6565 2.2260 -0.2798 N 0 0 2 0 0 0 1.9548 1.6269 -1.5814 C 0 0 0 0 0 0 2.9112 0.4291 -1.4170 C 0 0 0 0 0 0 3.2873 -0.1698 -2.7814 C 0 0 0 0 0 0 3.8879 0.8955 -3.7134 C 0 0 0 0 0 0 2.9361 2.0921 -3.8755 C 0 0 0 0 0 0 2.5562 2.6939 -2.5129 C 0 0 0 0 0 0 -2.2831 -6.7459 -0.3568 Cl 0 0 0 0 0 0 0.0344 -11.0010 2.4951 H 0 0 0 0 0 0 -1.8232 -11.4334 0.8958 H 0 0 0 0 0 0 -2.8415 -9.5401 -0.3611 H 0 0 0 0 0 0 0.8720 -8.7214 2.8446 H 0 0 0 0 0 0 1.8754 -6.7005 2.1656 H 0 0 0 0 0 0 0.7094 -6.4638 3.4798 H 0 0 0 0 0 0 -0.3006 -4.4962 1.2119 H 0 0 0 0 0 0 1.5879 -1.8912 3.1470 H 0 0 0 0 0 0 1.4415 0.5140 2.6061 H 0 0 0 0 0 0 -1.0466 -0.3619 -0.7941 H 0 0 0 0 0 0 -0.9186 -2.7891 -0.2792 H 0 0 0 0 0 0 2.4177 2.2045 0.3948 H 0 0 0 0 0 0 1.0217 1.2768 -2.0277 H 0 0 0 0 0 0 3.8201 0.7436 -0.9019 H 0 0 0 0 0 0 2.4570 -0.3449 -0.7978 H 0 0 0 0 0 0 2.4011 -0.6047 -3.2459 H 0 0 0 0 0 0 3.9960 -0.9877 -2.6457 H 0 0 0 0 0 0 4.1046 0.4579 -4.6888 H 0 0 0 0 0 0 4.8427 1.2386 -3.3119 H 0 0 0 0 0 0 2.0323 1.7741 -4.3971 H 0 0 0 0 0 0 3.3993 2.8555 -4.5016 H 0 0 0 0 0 0 1.8426 3.5070 -2.6562 H 0 0 0 0 0 0 3.4404 3.1377 -2.0534 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00676451 > 2.82657 > 0.000103315 > 1 > 21_S_18_22_40 > 21_S_18_22_40 > ZINC00676451-196 $$$$ ZINC00676470 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1154 -9.2074 2.4276 C 0 0 0 0 0 0 -3.8298 -8.4437 1.4849 C 0 0 0 0 0 0 -3.2505 -7.2863 0.9297 C 0 0 0 0 0 0 -1.9578 -6.8754 1.3291 C 0 0 0 0 0 0 -1.2380 -7.6578 2.2566 C 0 0 0 0 0 0 -1.8183 -8.8157 2.8106 C 0 0 0 0 0 0 -1.3111 -5.7483 0.7539 N 0 0 0 0 0 0 -1.7726 -4.4763 0.6169 C 0 0 0 0 0 0 -3.2147 -3.8802 1.2221 S 0 0 0 0 0 0 -0.8546 -3.7728 -0.0993 N 0 0 0 0 0 0 -0.8449 -2.3892 -0.4237 C 0 0 0 0 0 0 -0.9976 -1.3832 0.5609 C 0 0 0 0 0 0 -0.9330 -0.0224 0.2011 C 0 0 0 0 0 0 -0.6931 0.3326 -1.1394 C 0 0 0 0 0 0 -0.5158 -0.6598 -2.1224 C 0 0 0 0 0 0 -0.5845 -2.0205 -1.7616 C 0 0 0 0 0 0 -0.5691 2.0624 -1.5863 S 0 0 0 0 0 0 -0.5459 2.1845 -3.0511 O 0 0 0 0 0 0 -1.5285 2.8182 -0.7704 O 0 0 0 0 0 0 0.9924 2.4836 -1.0091 N 0 0 2 0 0 0 2.1943 1.9312 -1.6348 C 0 0 0 0 0 0 2.8115 0.8359 -0.7430 C 0 0 0 0 0 0 4.1130 0.2928 -1.3540 C 0 0 0 0 0 0 5.1200 1.4236 -1.6205 C 0 0 0 0 0 0 4.5044 2.5179 -2.5080 C 0 0 0 0 0 0 3.2016 3.0635 -1.9015 C 0 0 0 0 0 0 -3.5622 -10.0940 2.8547 H 0 0 0 0 0 0 -4.8236 -8.7437 1.1858 H 0 0 0 0 0 0 -3.8076 -6.7146 0.2010 H 0 0 0 0 0 0 -0.2424 -7.3700 2.5609 H 0 0 0 0 0 0 -1.2688 -9.4037 3.5313 H 0 0 0 0 0 0 -0.3456 -5.9044 0.5186 H 0 0 0 0 0 0 -0.1489 -4.3155 -0.5685 H 0 0 0 0 0 0 -1.1757 -1.6480 1.5937 H 0 0 0 0 0 0 -1.0684 0.7509 0.9433 H 0 0 0 0 0 0 -0.3272 -0.3699 -3.1461 H 0 0 0 0 0 0 -0.4506 -2.7750 -2.5233 H 0 0 0 0 0 0 1.0151 2.5545 0.0054 H 0 0 0 0 0 0 1.9180 1.4925 -2.5959 H 0 0 0 0 0 0 3.0225 1.2369 0.2495 H 0 0 0 0 0 0 2.1093 0.0139 -0.6022 H 0 0 0 0 0 0 3.8896 -0.2250 -2.2879 H 0 0 0 0 0 0 4.5552 -0.4494 -0.6885 H 0 0 0 0 0 0 6.0161 1.0211 -2.0947 H 0 0 0 0 0 0 5.4431 1.8591 -0.6737 H 0 0 0 0 0 0 4.3019 2.1145 -3.5013 H 0 0 0 0 0 0 5.2175 3.3312 -2.6469 H 0 0 0 0 0 0 2.7624 3.8004 -2.5761 H 0 0 0 0 0 0 3.4269 3.5916 -0.9739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00676470 > 8.25095 > 5.91343e-05 > 1 > 20_S_17_21_38 > 20_S_17_21_38 > ZINC00676470-197 $$$$ ZINC00676471 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.5163 -4.0477 -1.1632 C 0 0 0 0 0 0 -3.1838 -3.7285 -1.5622 C 0 0 0 0 0 0 -2.6112 -2.7420 -0.8009 C 0 0 0 0 0 0 -3.7105 -2.1991 0.4517 S 0 0 0 0 0 0 -4.9436 -3.3051 -0.0930 C 0 0 0 0 0 0 -1.2583 -2.1476 -0.8833 C 0 0 0 0 0 0 -0.3933 -2.7041 -1.5572 O 0 0 0 0 0 0 -1.0808 -0.9709 -0.2564 N 0 0 0 0 0 0 0.0961 -0.1827 -0.1589 C 0 0 0 0 0 0 -0.0628 1.1982 0.0924 C 0 0 0 0 0 0 1.0643 2.0354 0.2117 C 0 0 0 0 0 0 2.3552 1.4873 0.0919 C 0 0 0 0 0 0 2.5294 0.1102 -0.1361 C 0 0 0 0 0 0 1.4016 -0.7253 -0.2585 C 0 0 0 0 0 0 3.7907 2.5518 0.1983 S 0 0 0 0 0 0 3.3734 3.8827 0.6629 O 0 0 0 0 0 0 4.8635 1.8091 0.8730 O 0 0 0 0 0 0 4.2628 2.7015 -1.4458 N 0 0 2 0 0 0 3.4174 3.4212 -2.3994 C 0 0 0 0 0 0 2.6735 2.4296 -3.3160 C 0 0 0 0 0 0 1.8338 3.1712 -4.3681 C 0 0 0 0 0 0 2.6968 4.1441 -5.1882 C 0 0 0 0 0 0 3.4409 5.1319 -4.2746 C 0 0 0 0 0 0 4.2818 4.3944 -3.2201 C 0 0 0 0 0 0 -5.1019 -4.8035 -1.6675 H 0 0 0 0 0 0 -2.6852 -4.2230 -2.3839 H 0 0 0 0 0 0 -5.8990 -3.3445 0.4120 H 0 0 0 0 0 0 -1.9131 -0.5865 0.1611 H 0 0 0 0 0 0 -1.0487 1.6307 0.1841 H 0 0 0 0 0 0 0.9480 3.0947 0.3899 H 0 0 0 0 0 0 3.5269 -0.2974 -0.2129 H 0 0 0 0 0 0 1.5583 -1.7818 -0.4224 H 0 0 0 0 0 0 4.6801 1.8423 -1.7961 H 0 0 0 0 0 0 2.6838 4.0084 -1.8431 H 0 0 0 0 0 0 3.3882 1.7795 -3.8228 H 0 0 0 0 0 0 2.0231 1.7777 -2.7322 H 0 0 0 0 0 0 1.0318 3.7210 -3.8734 H 0 0 0 0 0 0 1.3504 2.4527 -5.0312 H 0 0 0 0 0 0 2.0721 4.6904 -5.8961 H 0 0 0 0 0 0 3.4174 3.5825 -5.7845 H 0 0 0 0 0 0 2.7220 5.7834 -3.7757 H 0 0 0 0 0 0 4.0818 5.7820 -4.8713 H 0 0 0 0 0 0 4.7577 5.1187 -2.5570 H 0 0 0 0 0 0 5.0895 3.8529 -3.7146 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00676471 > 2.98377 > 6.15073e-05 > 1 > 18_S_15_19_33 > 18_S_15_19_33 > ZINC00676471-198 $$$$ ZINC00676473 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.0418 12.9944 0.2618 C 0 0 0 0 0 0 -0.6648 12.9393 0.5390 C 0 0 0 0 0 0 -0.0372 11.6943 0.7217 C 0 0 0 0 0 0 -0.7913 10.5093 0.6251 C 0 0 0 0 0 0 -2.1955 10.5299 0.3447 C 0 0 0 0 0 0 -2.7872 11.8035 0.1678 C 0 0 0 0 0 0 -2.7563 9.1972 0.2918 C 0 0 0 0 0 0 -1.8150 8.2188 0.5182 C 0 0 0 0 0 0 -0.2162 8.8598 0.8174 S 0 0 0 0 0 0 -1.9571 6.7483 0.5925 C 0 0 0 0 0 0 -2.9836 6.2440 1.0411 O 0 0 0 0 0 0 -0.9174 6.0380 0.1189 N 0 0 0 0 0 0 -0.7615 4.6286 0.0551 C 0 0 0 0 0 0 0.5541 4.1143 0.0789 C 0 0 0 0 0 0 0.7774 2.7248 0.0071 C 0 0 0 0 0 0 -0.3175 1.8474 -0.1036 C 0 0 0 0 0 0 -1.6317 2.3475 -0.1558 C 0 0 0 0 0 0 -1.8546 3.7363 -0.0774 C 0 0 0 0 0 0 -0.0364 0.0795 -0.1649 S 0 0 0 0 0 0 -1.1964 -0.5723 -0.7890 O 0 0 0 0 0 0 1.3275 -0.1519 -0.6600 O 0 0 0 0 0 0 -0.0300 -0.3551 1.4965 N 0 0 2 0 0 0 -1.2567 -0.2817 2.2918 C 0 0 0 0 0 0 -1.2029 0.9203 3.2552 C 0 0 0 0 0 0 -2.4585 0.9754 4.1396 C 0 0 0 0 0 0 -2.6591 -0.3414 4.9078 C 0 0 0 0 0 0 -2.7061 -1.5429 3.9492 C 0 0 0 0 0 0 -1.4533 -1.6002 3.0603 C 0 0 0 0 0 0 -4.4150 8.9883 -0.0395 Cl 0 0 0 0 0 0 -2.5282 13.9501 0.1218 H 0 0 0 0 0 0 -0.0917 13.8541 0.6126 H 0 0 0 0 0 0 1.0202 11.6446 0.9372 H 0 0 0 0 0 0 -3.8452 11.8506 -0.0442 H 0 0 0 0 0 0 -0.1212 6.5925 -0.1522 H 0 0 0 0 0 0 1.4031 4.7774 0.1630 H 0 0 0 0 0 0 1.7808 2.3250 0.0331 H 0 0 0 0 0 0 -2.4615 1.6622 -0.2526 H 0 0 0 0 0 0 -2.8721 4.0975 -0.1280 H 0 0 0 0 0 0 0.8156 -0.0414 1.9667 H 0 0 0 0 0 0 -2.1056 -0.1571 1.6164 H 0 0 0 0 0 0 -0.3201 0.8506 3.8922 H 0 0 0 0 0 0 -1.1122 1.8550 2.7011 H 0 0 0 0 0 0 -3.3335 1.1744 3.5190 H 0 0 0 0 0 0 -2.3841 1.8078 4.8403 H 0 0 0 0 0 0 -3.5794 -0.2953 5.4915 H 0 0 0 0 0 0 -1.8475 -0.4760 5.6244 H 0 0 0 0 0 0 -3.5951 -1.4753 3.3204 H 0 0 0 0 0 0 -2.8014 -2.4696 4.5163 H 0 0 0 0 0 0 -1.5390 -2.4308 2.3576 H 0 0 0 0 0 0 -0.5789 -1.8087 3.6783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00676473 > 5.05456 > 0.000103349 > 1 > 22_S_19_23_39 > 22_S_19_23_39 > ZINC00676473-199 $$$$ ZINC00676584 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5108 7.6517 0.2614 C 0 0 0 0 0 0 -1.1345 6.1862 0.1932 C 0 0 0 0 0 0 0.2195 5.8018 0.2019 C 0 0 0 0 0 0 0.5694 4.4402 0.1420 C 0 0 0 0 0 0 -0.4327 3.4418 0.0805 C 0 0 0 0 0 0 -1.7950 3.8326 0.0653 C 0 0 0 0 0 0 -2.1373 5.2000 0.1250 C 0 0 0 0 0 0 -2.9054 2.7971 -0.0085 C 0 0 0 0 0 0 -0.1425 2.0516 0.0015 N 0 0 0 0 0 0 0.9934 1.3771 0.2499 C 0 0 0 0 0 0 2.0520 1.8900 0.6035 O 0 0 0 0 0 0 0.9351 -0.1390 0.0800 C 0 0 0 0 0 0 -0.7277 -0.8059 -0.2722 S 0 0 0 0 0 0 -0.4360 -2.5561 -0.1766 C 0 0 0 0 0 0 0.8357 -2.9617 -0.2831 N 0 0 0 0 0 0 0.9039 -4.3210 -0.2035 C 0 0 0 0 0 0 -0.2233 -5.1704 -0.0340 C 0 0 0 0 0 0 0.2851 -6.5213 0.0007 C 0 0 0 0 0 0 -0.2745 -7.8138 0.1408 C 0 0 0 0 0 0 0.5463 -8.9574 0.1303 C 0 0 0 0 0 0 1.9404 -8.8373 -0.0200 C 0 0 0 0 0 0 2.5301 -7.5594 -0.1623 C 0 0 0 0 0 0 1.7030 -6.4211 -0.1508 C 0 0 0 0 0 0 2.0593 -5.0824 -0.2731 N 0 0 0 0 0 0 3.0003 -4.7373 -0.3917 H 0 0 0 0 0 0 3.8808 -7.3361 -0.3148 O 0 0 0 0 0 0 4.7473 -8.4618 -0.3289 C 0 0 0 0 0 0 -1.9783 -8.0102 0.3277 Cl 0 0 0 0 0 0 -1.4482 -4.6329 0.0567 N 0 0 0 0 0 0 -1.5451 -3.2933 -0.0194 N 0 0 0 0 0 0 -0.7267 8.2765 -0.1672 H 0 0 0 0 0 0 -2.4316 7.8429 -0.2904 H 0 0 0 0 0 0 -1.6618 7.9526 1.2983 H 0 0 0 0 0 0 0.9996 6.5473 0.2527 H 0 0 0 0 0 0 1.6188 4.1890 0.1381 H 0 0 0 0 0 0 -3.1760 5.4972 0.1193 H 0 0 0 0 0 0 -2.8367 2.1022 0.8292 H 0 0 0 0 0 0 -3.8896 3.2647 0.0284 H 0 0 0 0 0 0 -2.8397 2.2316 -0.9385 H 0 0 0 0 0 0 -0.9238 1.4553 -0.2279 H 0 0 0 0 0 0 1.6148 -0.4204 -0.7246 H 0 0 0 0 0 0 1.3137 -0.5954 0.9951 H 0 0 0 0 0 0 0.0988 -9.9345 0.2388 H 0 0 0 0 0 0 2.5321 -9.7398 -0.0226 H 0 0 0 0 0 0 4.6962 -9.0164 0.6091 H 0 0 0 0 0 0 4.5174 -9.1319 -1.1584 H 0 0 0 0 0 0 5.7756 -8.1232 -0.4550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 30 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC00676584 > -14.8116 > 5.1684e-05 > 1 > ZINC00676584-200 $$$$ ZINC00676586 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9120 1.7520 -2.6024 C 0 0 0 0 0 0 0.4378 2.1940 -1.2332 C 0 0 0 0 0 0 -0.0322 1.2425 -0.3066 C 0 0 0 0 0 0 -0.4724 1.6577 0.9636 C 0 0 0 0 0 0 -0.4490 3.0217 1.3125 C 0 0 0 0 0 0 0.0132 3.9878 0.3860 C 0 0 0 0 0 0 0.4587 3.5599 -0.8836 C 0 0 0 0 0 0 0.0800 5.3828 0.6538 N 0 0 0 0 0 0 -0.4046 6.1008 1.6827 C 0 0 0 0 0 0 -1.0338 5.6332 2.6278 O 0 0 0 0 0 0 -0.1492 7.6063 1.6460 C 0 0 0 0 0 0 0.8437 8.1803 0.2245 S 0 0 0 0 0 0 1.0918 9.8920 0.6317 C 0 0 0 0 0 0 2.0791 10.4779 -0.0529 N 0 0 0 0 0 0 2.1947 11.7858 0.3130 C 0 0 0 0 0 0 1.3733 12.4208 1.2840 C 0 0 0 0 0 0 1.8251 13.7895 1.3686 C 0 0 0 0 0 0 1.4582 14.9357 2.1133 C 0 0 0 0 0 0 2.1387 16.1553 1.9375 C 0 0 0 0 0 0 3.1980 16.2583 1.0168 C 0 0 0 0 0 0 3.5887 15.1307 0.2572 C 0 0 0 0 0 0 2.9035 13.9150 0.4387 C 0 0 0 0 0 0 3.1127 12.6927 -0.1908 N 0 0 0 0 0 0 3.8144 12.5077 -0.8921 H 0 0 0 0 0 0 4.6101 15.1288 -0.6671 O 0 0 0 0 0 0 5.3249 16.3385 -0.8763 C 0 0 0 0 0 0 0.1658 14.8569 3.2535 Cl 0 0 0 0 0 0 0.4121 11.7169 1.8992 N 0 0 0 0 0 0 0.2752 10.4237 1.5561 N 0 0 0 0 0 0 0.0918 1.8035 -3.3189 H 0 0 0 0 0 0 1.7212 2.3901 -2.9586 H 0 0 0 0 0 0 1.2809 0.7262 -2.5760 H 0 0 0 0 0 0 -0.0567 0.1930 -0.5634 H 0 0 0 0 0 0 -0.8296 0.9290 1.6764 H 0 0 0 0 0 0 -0.7882 3.2963 2.2994 H 0 0 0 0 0 0 0.8176 4.2822 -1.6024 H 0 0 0 0 0 0 0.5454 5.9459 -0.0432 H 0 0 0 0 0 0 -1.1127 8.1170 1.6432 H 0 0 0 0 0 0 0.3576 7.8849 2.5706 H 0 0 0 0 0 0 1.8426 17.0181 2.5161 H 0 0 0 0 0 0 3.6922 17.2121 0.9136 H 0 0 0 0 0 0 6.0947 16.1760 -1.6306 H 0 0 0 0 0 0 4.6697 17.1311 -1.2403 H 0 0 0 0 0 0 5.8227 16.6707 0.0357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 29 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC00676586 > -9.176 > 7.03963e-05 > 1 > ZINC00676586-201 $$$$ ZINC00676681 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1921 -10.6111 0.8688 C 0 0 0 0 0 0 -0.7167 -10.3620 2.1510 C 0 0 0 0 0 0 -1.3661 -9.1416 2.4215 C 0 0 0 0 0 0 -1.4860 -8.1556 1.4172 C 0 0 0 0 0 0 -0.9730 -8.4223 0.1244 C 0 0 0 0 0 0 -0.3247 -9.6440 -0.1456 C 0 0 0 0 0 0 -2.1874 -6.8623 1.7232 C 0 0 0 0 0 0 -3.1529 -6.8605 2.4836 O 0 0 0 0 0 0 -1.5920 -5.7916 1.1538 N 0 0 0 0 0 0 -1.9086 -4.4654 1.1505 C 0 0 0 0 0 0 -3.2760 -3.7272 1.7817 S 0 0 0 0 0 0 -0.9193 -3.8091 0.4784 N 0 0 0 0 0 0 -0.7517 -2.4116 0.2762 C 0 0 0 0 0 0 -0.7585 -1.4897 1.3509 C 0 0 0 0 0 0 -0.5379 -0.1187 1.1112 C 0 0 0 0 0 0 -0.2868 0.3272 -0.1997 C 0 0 0 0 0 0 -0.2527 -0.5847 -1.2721 C 0 0 0 0 0 0 -0.4781 -1.9550 -1.0316 C 0 0 0 0 0 0 0.0355 2.0639 -0.4953 S 0 0 0 0 0 0 0.0686 2.3111 -1.9440 O 0 0 0 0 0 0 -0.8280 2.8494 0.3959 O 0 0 0 0 0 0 1.6367 2.2506 0.0963 N 0 0 2 0 0 0 2.7663 1.6236 -0.5910 C 0 0 0 0 0 0 3.2539 0.3874 0.1901 C 0 0 0 0 0 0 4.4838 -0.2428 -0.4824 C 0 0 0 0 0 0 5.6141 0.7849 -0.6560 C 0 0 0 0 0 0 5.1279 2.0192 -1.4332 C 0 0 0 0 0 0 3.8972 2.6526 -0.7648 C 0 0 0 0 0 0 0.3004 -11.5504 0.6607 H 0 0 0 0 0 0 -0.6276 -11.1095 2.9267 H 0 0 0 0 0 0 -1.7762 -8.9600 3.4061 H 0 0 0 0 0 0 -1.0897 -7.7067 -0.6767 H 0 0 0 0 0 0 0.0620 -9.8470 -1.1343 H 0 0 0 0 0 0 -0.7537 -6.0592 0.6729 H 0 0 0 0 0 0 -0.2504 -4.3727 -0.0186 H 0 0 0 0 0 0 -0.9456 -1.8250 2.3615 H 0 0 0 0 0 0 -0.5628 0.5938 1.9228 H 0 0 0 0 0 0 -0.0533 -0.2259 -2.2717 H 0 0 0 0 0 0 -0.4537 -2.6456 -1.8621 H 0 0 0 0 0 0 1.6712 2.2329 1.1129 H 0 0 0 0 0 0 2.4402 1.3099 -1.5848 H 0 0 0 0 0 0 3.5103 0.6686 1.2126 H 0 0 0 0 0 0 2.4617 -0.3580 0.2631 H 0 0 0 0 0 0 4.2018 -0.6434 -1.4572 H 0 0 0 0 0 0 4.8382 -1.0887 0.1077 H 0 0 0 0 0 0 6.4577 0.3277 -1.1748 H 0 0 0 0 0 0 5.9857 1.0917 0.3229 H 0 0 0 0 0 0 4.8798 1.7347 -2.4567 H 0 0 0 0 0 0 5.9299 2.7548 -1.5053 H 0 0 0 0 0 0 3.5454 3.4939 -1.3644 H 0 0 0 0 0 0 4.1826 3.0640 0.2045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00676681 > 11.9781 > 6.43515e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC00676681-202 $$$$ ZINC00676682 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.9757 -8.4327 0.1355 C 0 0 0 0 0 0 -0.3384 -9.6627 -0.1271 C 0 0 0 0 0 0 -0.2249 -10.6314 0.8874 C 0 0 0 0 0 0 -0.7563 -10.3749 2.1645 C 0 0 0 0 0 0 -1.3949 -9.1467 2.4295 C 0 0 0 0 0 0 -1.4968 -8.1590 1.4239 C 0 0 0 0 0 0 -2.1920 -6.8594 1.7233 C 0 0 0 0 0 0 -3.1593 -6.8541 2.4806 O 0 0 0 0 0 0 -1.5918 -5.7912 1.1535 N 0 0 0 0 0 0 -1.9073 -4.4645 1.1471 C 0 0 0 0 0 0 -3.2771 -3.7250 1.7714 S 0 0 0 0 0 0 -0.9151 -3.8090 0.4786 N 0 0 0 0 0 0 -0.7469 -2.4114 0.2767 C 0 0 0 0 0 0 -0.7556 -1.4896 1.3516 C 0 0 0 0 0 0 -0.5350 -0.1186 1.1124 C 0 0 0 0 0 0 -0.2822 0.3277 -0.1981 C 0 0 0 0 0 0 -0.2458 -0.5841 -1.2705 C 0 0 0 0 0 0 -0.4710 -1.9545 -1.0306 C 0 0 0 0 0 0 0.0383 2.0649 -0.4933 S 0 0 0 0 0 0 0.0689 2.3125 -1.9420 O 0 0 0 0 0 0 -0.8247 2.8490 0.3996 O 0 0 0 0 0 0 1.6402 2.2528 0.0960 N 0 0 2 0 0 0 2.7696 1.6279 -0.5933 C 0 0 0 0 0 0 3.2600 0.3918 0.1860 C 0 0 0 0 0 0 4.4898 -0.2362 -0.4888 C 0 0 0 0 0 0 5.6185 0.7931 -0.6631 C 0 0 0 0 0 0 5.1296 2.0275 -1.4385 C 0 0 0 0 0 0 3.8989 2.6586 -0.7679 C 0 0 0 0 0 0 0.3897 -11.8091 0.6318 F 0 0 0 0 0 0 -1.0769 -7.7175 -0.6679 H 0 0 0 0 0 0 0.0575 -9.8754 -1.1095 H 0 0 0 0 0 0 -0.6772 -11.1255 2.9375 H 0 0 0 0 0 0 -1.8106 -8.9617 3.4111 H 0 0 0 0 0 0 -0.7518 -6.0572 0.6751 H 0 0 0 0 0 0 -0.2439 -4.3717 -0.0163 H 0 0 0 0 0 0 -0.9446 -1.8249 2.3619 H 0 0 0 0 0 0 -0.5617 0.5940 1.9240 H 0 0 0 0 0 0 -0.0452 -0.2250 -2.2697 H 0 0 0 0 0 0 -0.4451 -2.6448 -1.8613 H 0 0 0 0 0 0 1.6766 2.2361 1.1125 H 0 0 0 0 0 0 2.4426 1.3146 -1.5870 H 0 0 0 0 0 0 3.5176 0.6726 1.2084 H 0 0 0 0 0 0 2.4689 -0.3547 0.2596 H 0 0 0 0 0 0 4.2070 -0.6364 -1.4635 H 0 0 0 0 0 0 4.8463 -1.0821 0.1001 H 0 0 0 0 0 0 6.4620 0.3375 -1.1835 H 0 0 0 0 0 0 5.9911 1.0996 0.3155 H 0 0 0 0 0 0 4.8804 1.7436 -2.4620 H 0 0 0 0 0 0 5.9305 2.7642 -1.5112 H 0 0 0 0 0 0 3.5451 3.4999 -1.3663 H 0 0 0 0 0 0 4.1851 3.0697 0.2013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00676682 > 11.5851 > 7.09936e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC00676682-203 $$$$ ZINC00676688 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.5713 -10.2354 1.1332 C 0 0 0 0 0 0 -1.6127 -9.4484 1.7002 C 0 0 0 0 0 0 -1.3469 -8.1471 1.3711 C 0 0 0 0 0 0 -0.1970 -8.0810 0.6301 O 0 0 0 0 0 0 0.2593 -9.3581 0.4961 C 0 0 0 0 0 0 -2.0825 -6.9060 1.6874 C 0 0 0 0 0 0 -3.1151 -6.9638 2.3523 O 0 0 0 0 0 0 -1.4946 -5.8033 1.1783 N 0 0 0 0 0 0 -1.8194 -4.4812 1.2324 C 0 0 0 0 0 0 -3.1418 -3.7703 1.9802 S 0 0 0 0 0 0 -0.8734 -3.8001 0.5248 N 0 0 0 0 0 0 -0.7191 -2.3965 0.3589 C 0 0 0 0 0 0 -0.6590 -1.5106 1.4618 C 0 0 0 0 0 0 -0.4540 -0.1320 1.2542 C 0 0 0 0 0 0 -0.2856 0.3575 -0.0545 C 0 0 0 0 0 0 -0.3189 -0.5184 -1.1565 C 0 0 0 0 0 0 -0.5283 -1.8963 -0.9477 C 0 0 0 0 0 0 0.0180 2.1037 -0.3120 S 0 0 0 0 0 0 -0.0496 2.4007 -1.7501 O 0 0 0 0 0 0 -0.7796 2.8577 0.6639 O 0 0 0 0 0 0 1.6569 2.2707 0.1724 N 0 0 2 0 0 0 2.7341 1.6676 -0.6132 C 0 0 0 0 0 0 3.2736 0.4066 0.0903 C 0 0 0 0 0 0 4.4518 -0.2003 -0.6879 C 0 0 0 0 0 0 5.5688 0.8333 -0.9069 C 0 0 0 0 0 0 5.0311 2.0923 -1.6067 C 0 0 0 0 0 0 3.8517 2.7025 -0.8324 C 0 0 0 0 0 0 -0.4469 -11.3079 1.1854 H 0 0 0 0 0 0 -2.4613 -9.7814 2.2818 H 0 0 0 0 0 0 1.1724 -9.4711 -0.0720 H 0 0 0 0 0 0 -0.6544 -6.0529 0.6864 H 0 0 0 0 0 0 -0.2479 -4.3481 -0.0421 H 0 0 0 0 0 0 -0.7824 -1.8797 2.4704 H 0 0 0 0 0 0 -0.4280 0.5533 2.0890 H 0 0 0 0 0 0 -0.1828 -0.1264 -2.1542 H 0 0 0 0 0 0 -0.5560 -2.5597 -1.8001 H 0 0 0 0 0 0 1.7619 2.2166 1.1828 H 0 0 0 0 0 0 2.3382 1.3866 -1.5914 H 0 0 0 0 0 0 3.6021 0.6541 1.1008 H 0 0 0 0 0 0 2.4873 -0.3413 0.1945 H 0 0 0 0 0 0 4.1008 -0.5687 -1.6529 H 0 0 0 0 0 0 4.8455 -1.0650 -0.1526 H 0 0 0 0 0 0 6.3728 0.3939 -1.4989 H 0 0 0 0 0 0 6.0092 1.1078 0.0528 H 0 0 0 0 0 0 4.7107 1.8416 -2.6189 H 0 0 0 0 0 0 5.8272 2.8304 -1.7110 H 0 0 0 0 0 0 3.4598 3.5629 -1.3776 H 0 0 0 0 0 0 4.2055 3.0819 0.1273 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00676688 > 8.19442 > 9.23118e-05 > 1 > 21_S_18_22_37 > 21_S_18_22_37 > ZINC00676688-204 $$$$ ZINC00677156 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.0820 4.4483 0.0862 C 0 0 0 0 0 0 -1.3083 3.9409 0.5097 C 0 0 0 0 0 0 -2.3868 4.7132 -0.2697 C 0 0 0 0 0 0 -1.5288 4.1558 2.0189 C 0 0 0 0 0 0 -1.4397 2.5186 0.1434 N 0 0 1 0 0 0 -0.7302 1.1794 0.9764 S 0 0 0 0 0 0 -0.8832 0.0217 0.0859 O 0 0 0 0 0 0 0.5933 1.5866 1.4701 O 0 0 0 0 0 0 -1.8284 0.9295 2.3709 C 0 0 0 0 0 0 -1.3039 0.8945 3.6771 C 0 0 0 0 0 0 -2.1720 0.7314 4.7752 C 0 0 0 0 0 0 -3.5616 0.5907 4.5683 C 0 0 0 0 0 0 -4.0819 0.6552 3.2531 C 0 0 0 0 0 0 -3.2144 0.8130 2.1540 C 0 0 0 0 0 0 -4.4000 0.4869 5.7117 N 0 0 0 0 0 0 -5.4050 -0.3989 5.9658 C 0 0 0 0 0 0 -5.8059 -1.6983 4.9846 S 0 0 0 0 0 0 -5.9665 -0.0366 7.1529 N 0 0 0 0 0 0 -6.9824 -0.5508 7.8841 C 0 0 0 0 0 0 -7.6686 -1.5279 7.5967 O 0 0 0 0 0 0 -7.2969 0.1818 9.1991 C 0 0 0 0 0 0 -6.2941 1.2852 9.5271 C 0 0 0 0 0 0 -5.1243 0.9883 10.2575 C 0 0 0 0 0 0 -4.1779 1.9964 10.5245 C 0 0 0 0 0 0 -4.3907 3.3200 10.0661 C 0 0 0 0 0 0 -5.5665 3.6084 9.3460 C 0 0 0 0 0 0 -6.5160 2.6042 9.0796 C 0 0 0 0 0 0 -3.5163 4.3632 10.2730 O 0 0 0 0 0 0 -2.3619 4.1245 11.0653 C 0 0 0 0 0 0 0.2669 4.2686 -0.9736 H 0 0 0 0 0 0 0.1835 5.5201 0.2590 H 0 0 0 0 0 0 0.8829 3.9599 0.6411 H 0 0 0 0 0 0 -3.3916 4.3804 -0.0064 H 0 0 0 0 0 0 -2.3355 5.7829 -0.0620 H 0 0 0 0 0 0 -2.2685 4.5889 -1.3473 H 0 0 0 0 0 0 -0.7564 3.6689 2.6148 H 0 0 0 0 0 0 -1.4947 5.2164 2.2708 H 0 0 0 0 0 0 -2.4977 3.7778 2.3462 H 0 0 0 0 0 0 -2.2608 2.2575 -0.3981 H 0 0 0 0 0 0 -0.2386 0.9956 3.8268 H 0 0 0 0 0 0 -1.7590 0.7041 5.7731 H 0 0 0 0 0 0 -5.1455 0.5743 3.0783 H 0 0 0 0 0 0 -3.6031 0.8432 1.1474 H 0 0 0 0 0 0 -4.1376 1.1028 6.4638 H 0 0 0 0 0 0 -5.5780 0.7742 7.6061 H 0 0 0 0 0 0 -8.3018 0.6003 9.1332 H 0 0 0 0 0 0 -7.3189 -0.5485 10.0090 H 0 0 0 0 0 0 -4.9422 -0.0162 10.6147 H 0 0 0 0 0 0 -3.2950 1.7285 11.0850 H 0 0 0 0 0 0 -5.7412 4.6173 8.9998 H 0 0 0 0 0 0 -7.4112 2.8554 8.5272 H 0 0 0 0 0 0 -2.6285 3.7920 12.0695 H 0 0 0 0 0 0 -1.7058 3.3866 10.6019 H 0 0 0 0 0 0 -1.7962 5.0508 11.1650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00677156 > 6.30059 > 0.000103574 > 1 > 5_S_6_2_39 > 5_S_6_2_39 > ZINC00677156-205 $$$$ ZINC00677159 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.1236 3.1075 -2.5487 C 0 0 0 0 0 0 -2.6667 2.3613 -1.3166 C 0 0 0 0 0 0 -3.7711 1.3872 -1.7622 C 0 0 0 0 0 0 -3.2541 3.3536 -0.2954 C 0 0 0 0 0 0 -1.5862 1.5535 -0.7216 N 0 0 1 0 0 0 -0.2827 2.1456 0.2484 S 0 0 0 0 0 0 0.6824 1.0431 0.3466 O 0 0 0 0 0 0 0.1199 3.4624 -0.2665 O 0 0 0 0 0 0 -1.0274 2.3487 1.8663 C 0 0 0 0 0 0 -0.9110 3.5796 2.5400 C 0 0 0 0 0 0 -1.5230 3.7494 3.7980 C 0 0 0 0 0 0 -2.2411 2.6867 4.3885 C 0 0 0 0 0 0 -2.3767 1.4625 3.6900 C 0 0 0 0 0 0 -1.7603 1.2897 2.4347 C 0 0 0 0 0 0 -2.8880 2.9240 5.6324 N 0 0 0 0 0 0 -2.8691 2.1682 6.7679 C 0 0 0 0 0 0 -1.9132 0.8072 6.9862 S 0 0 0 0 0 0 -3.7129 2.7543 7.6642 N 0 0 0 0 0 0 -4.1099 2.3916 8.9035 C 0 0 0 0 0 0 -3.8598 1.3395 9.4876 O 0 0 0 0 0 0 -5.0377 3.3892 9.5378 C 0 0 0 0 0 0 -4.8149 4.7817 9.4076 C 0 0 0 0 0 0 -5.6916 5.7023 10.0155 C 0 0 0 0 0 0 -6.7903 5.2405 10.7649 C 0 0 0 0 0 0 -7.0076 3.8580 10.9157 C 0 0 0 0 0 0 -6.1310 2.9369 10.3094 C 0 0 0 0 0 0 -1.6705 2.4202 -3.2642 H 0 0 0 0 0 0 -2.9166 3.6456 -3.0689 H 0 0 0 0 0 0 -1.3642 3.8420 -2.2810 H 0 0 0 0 0 0 -4.1812 0.8287 -0.9198 H 0 0 0 0 0 0 -4.6001 1.9173 -2.2332 H 0 0 0 0 0 0 -3.3979 0.6638 -2.4888 H 0 0 0 0 0 0 -2.5205 4.0983 0.0145 H 0 0 0 0 0 0 -4.0939 3.9021 -0.7236 H 0 0 0 0 0 0 -3.6213 2.8477 0.5979 H 0 0 0 0 0 0 -1.7812 0.5671 -0.5648 H 0 0 0 0 0 0 -0.3528 4.3853 2.0849 H 0 0 0 0 0 0 -1.4236 4.6970 4.3073 H 0 0 0 0 0 0 -2.9429 0.6463 4.1164 H 0 0 0 0 0 0 -1.8430 0.3519 1.9067 H 0 0 0 0 0 0 -3.3508 3.8159 5.6825 H 0 0 0 0 0 0 -4.1586 3.6058 7.3779 H 0 0 0 0 0 0 -3.9617 5.1578 8.8618 H 0 0 0 0 0 0 -5.5169 6.7645 9.9183 H 0 0 0 0 0 0 -7.4600 5.9463 11.2357 H 0 0 0 0 0 0 -7.8429 3.5023 11.5022 H 0 0 0 0 0 0 -6.2975 1.8755 10.4372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00677159 > 10.4323 > 7.91244e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00677159-206 $$$$ ZINC00677162 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.9642 4.2370 -1.1698 C 0 0 0 0 0 0 -2.0663 3.5001 -0.3874 C 0 0 0 0 0 0 -3.3980 3.6302 -1.1468 C 0 0 0 0 0 0 -2.2298 4.1036 1.0203 C 0 0 0 0 0 0 -1.7396 2.0637 -0.3226 N 0 0 1 0 0 0 -0.5597 1.3296 0.7068 S 0 0 0 0 0 0 -0.3817 -0.0396 0.2065 O 0 0 0 0 0 0 0.5832 2.2458 0.8318 O 0 0 0 0 0 0 -1.3997 1.2163 2.2863 C 0 0 0 0 0 0 -0.7897 1.7406 3.4420 C 0 0 0 0 0 0 -1.4649 1.6808 4.6776 C 0 0 0 0 0 0 -2.7432 1.0872 4.7614 C 0 0 0 0 0 0 -3.3598 0.5886 3.5885 C 0 0 0 0 0 0 -2.6834 0.6426 2.3535 C 0 0 0 0 0 0 -3.4062 1.1029 6.0189 N 0 0 0 0 0 0 -4.0399 0.0873 6.6715 C 0 0 0 0 0 0 -4.0684 -1.5090 6.1584 S 0 0 0 0 0 0 -4.5923 0.6190 7.7974 N 0 0 0 0 0 0 -5.3207 0.0842 8.8046 C 0 0 0 0 0 0 -5.6665 -1.0892 8.9138 O 0 0 0 0 0 0 -5.7518 1.0623 9.9100 C 0 0 0 0 0 0 -5.2354 2.4824 9.6919 C 0 0 0 0 0 0 -3.9742 2.8645 10.1992 C 0 0 0 0 0 0 -3.4821 4.1627 9.9650 C 0 0 0 0 0 0 -4.2487 5.0852 9.2276 C 0 0 0 0 0 0 -5.5108 4.7110 8.7279 C 0 0 0 0 0 0 -6.0052 3.4134 8.9607 C 0 0 0 0 0 0 -0.8115 3.7961 -2.1556 H 0 0 0 0 0 0 -1.2160 5.2877 -1.3167 H 0 0 0 0 0 0 -0.0058 4.2095 -0.6516 H 0 0 0 0 0 0 -4.2092 3.1145 -0.6311 H 0 0 0 0 0 0 -3.6937 4.6751 -1.2512 H 0 0 0 0 0 0 -3.3277 3.2140 -2.1529 H 0 0 0 0 0 0 -1.2956 4.0808 1.5822 H 0 0 0 0 0 0 -2.5339 5.1494 0.9632 H 0 0 0 0 0 0 -2.9878 3.5787 1.6022 H 0 0 0 0 0 0 -2.4626 1.4134 -0.6225 H 0 0 0 0 0 0 0.1920 2.1865 3.3711 H 0 0 0 0 0 0 -0.9867 2.0835 5.5588 H 0 0 0 0 0 0 -4.3483 0.1532 3.6300 H 0 0 0 0 0 0 -3.1402 0.2461 1.4595 H 0 0 0 0 0 0 -3.3012 1.9684 6.5227 H 0 0 0 0 0 0 -4.4615 1.6072 7.9417 H 0 0 0 0 0 0 -6.8409 1.0684 9.9650 H 0 0 0 0 0 0 -5.3961 0.6835 10.8689 H 0 0 0 0 0 0 -3.3770 2.1655 10.7692 H 0 0 0 0 0 0 -2.5180 4.4546 10.3577 H 0 0 0 0 0 0 -3.8732 6.0840 9.0547 H 0 0 0 0 0 0 -6.1031 5.4237 8.1712 H 0 0 0 0 0 0 -6.9773 3.1389 8.5739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00677162 > 5.80149 > 0.000121018 > 1 > 5_S_6_2_37 > 5_S_6_2_37 > ZINC00677162-207 $$$$ ZINC00677165 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -7.6178 5.8992 11.6673 C 0 0 0 0 0 0 -6.6692 4.9478 10.9676 C 0 0 0 0 0 0 -6.8422 3.5553 11.0979 C 0 0 0 0 0 0 -5.9554 2.6699 10.4552 C 0 0 0 0 0 0 -4.8941 3.1650 9.6664 C 0 0 0 0 0 0 -4.7126 4.5647 9.5567 C 0 0 0 0 0 0 -5.5989 5.4503 10.2007 C 0 0 0 0 0 0 -3.9559 2.2046 8.9918 C 0 0 0 0 0 0 -3.6554 1.1530 9.5526 O 0 0 0 0 0 0 -3.5985 2.6015 7.7510 N 0 0 0 0 0 0 -2.7612 2.0562 6.8234 C 0 0 0 0 0 0 -1.7648 0.7172 6.9904 S 0 0 0 0 0 0 -2.8256 2.8353 5.7055 N 0 0 0 0 0 0 -2.2024 2.6414 4.4420 C 0 0 0 0 0 0 -2.3226 1.4289 3.7208 C 0 0 0 0 0 0 -1.7317 1.2986 2.4482 C 0 0 0 0 0 0 -1.0400 2.3882 1.8860 C 0 0 0 0 0 0 -0.9395 3.6074 2.5831 C 0 0 0 0 0 0 -1.5260 3.7346 3.8582 C 0 0 0 0 0 0 -0.3291 2.2386 0.2472 S 0 0 0 0 0 0 0.6662 1.1600 0.2990 O 0 0 0 0 0 0 0.0270 3.5760 -0.2485 O 0 0 0 0 0 0 -1.6397 1.6329 -0.7048 N 0 0 2 0 0 0 -2.7546 2.4243 -1.2567 C 0 0 0 0 0 0 -2.2606 3.2103 -2.4847 C 0 0 0 0 0 0 -3.8438 1.4311 -1.6973 C 0 0 0 0 0 0 -3.3428 3.3791 -0.2008 C 0 0 0 0 0 0 -7.2589 6.1146 12.6741 H 0 0 0 0 0 0 -7.7006 6.8404 11.1232 H 0 0 0 0 0 0 -8.6160 5.4671 11.7443 H 0 0 0 0 0 0 -7.6502 3.1591 11.6967 H 0 0 0 0 0 0 -6.0897 1.6024 10.5682 H 0 0 0 0 0 0 -3.8831 4.9738 8.9985 H 0 0 0 0 0 0 -5.4480 6.5173 10.1148 H 0 0 0 0 0 0 -4.0754 3.4449 7.4922 H 0 0 0 0 0 0 -3.3094 3.7138 5.7860 H 0 0 0 0 0 0 -2.8572 0.5893 4.1425 H 0 0 0 0 0 0 -1.8026 0.3701 1.9022 H 0 0 0 0 0 0 -0.4132 4.4368 2.1327 H 0 0 0 0 0 0 -1.4390 4.6736 4.3854 H 0 0 0 0 0 0 -1.8057 0.6387 -0.5642 H 0 0 0 0 0 0 -1.8072 2.5503 -3.2253 H 0 0 0 0 0 0 -3.0794 3.7381 -2.9745 H 0 0 0 0 0 0 -1.5142 3.9587 -2.2190 H 0 0 0 0 0 0 -4.2191 0.8444 -0.8578 H 0 0 0 0 0 0 -4.6972 1.9490 -2.1372 H 0 0 0 0 0 0 -3.4696 0.7332 -2.4479 H 0 0 0 0 0 0 -2.6214 4.1363 0.1078 H 0 0 0 0 0 0 -4.2065 3.9143 -0.5973 H 0 0 0 0 0 0 -3.6753 2.8452 0.6897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00677165 > 8.26452 > 0.000107031 > 1 > 23_S_20_24_41 > 23_S_20_24_41 > ZINC00677165-208 $$$$ ZINC00677168 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.3894 3.2410 -1.7537 C 0 0 0 0 0 0 -0.9878 3.1505 -1.0717 C 0 0 0 0 0 0 -2.0484 3.7824 -1.9898 C 0 0 0 0 0 0 -0.9785 3.9007 0.2734 C 0 0 0 0 0 0 -1.3526 1.7323 -0.8965 N 0 0 1 0 0 0 -0.7199 0.6581 0.3023 S 0 0 0 0 0 0 -1.1450 -0.6901 -0.0968 O 0 0 0 0 0 0 0.7008 0.9740 0.5094 O 0 0 0 0 0 0 -1.6445 1.0929 1.7744 C 0 0 0 0 0 0 -0.9658 1.4949 2.9399 C 0 0 0 0 0 0 -1.7016 1.8639 4.0835 C 0 0 0 0 0 0 -3.1139 1.8415 4.0646 C 0 0 0 0 0 0 -3.7856 1.4215 2.8891 C 0 0 0 0 0 0 -3.0505 1.0513 1.7455 C 0 0 0 0 0 0 -3.7828 2.2189 5.2587 N 0 0 0 0 0 0 -5.0631 2.5769 5.4584 C 0 0 0 0 0 0 -5.9189 2.6439 4.5786 O 0 0 0 0 0 0 -5.4364 2.9341 6.8994 C 0 0 0 0 0 0 -4.2646 2.8999 7.7113 O 0 0 0 0 0 0 -4.3776 3.1967 9.0523 C 0 0 0 0 0 0 -5.5997 3.5299 9.6894 C 0 0 0 0 0 0 -5.6291 3.8202 11.0678 C 0 0 0 0 0 0 -4.4431 3.7815 11.8244 C 0 0 0 0 0 0 -3.2258 3.4517 11.2000 C 0 0 0 0 0 0 -3.1937 3.1612 9.8226 C 0 0 0 0 0 0 -1.6885 2.7592 9.0755 Cl 0 0 0 0 0 0 0.4085 2.6829 -2.6906 H 0 0 0 0 0 0 0.6519 4.2743 -1.9826 H 0 0 0 0 0 0 1.1852 2.8434 -1.1242 H 0 0 0 0 0 0 -3.0445 3.7357 -1.5477 H 0 0 0 0 0 0 -1.8294 4.8336 -2.1824 H 0 0 0 0 0 0 -2.0913 3.2802 -2.9575 H 0 0 0 0 0 0 -0.1998 3.5288 0.9396 H 0 0 0 0 0 0 -0.7808 4.9632 0.1264 H 0 0 0 0 0 0 -1.9348 3.8200 0.7914 H 0 0 0 0 0 0 -2.2805 1.4611 -1.2137 H 0 0 0 0 0 0 0.1144 1.5209 2.9475 H 0 0 0 0 0 0 -1.1689 2.1711 4.9724 H 0 0 0 0 0 0 -4.8630 1.3668 2.8425 H 0 0 0 0 0 0 -3.5567 0.7286 0.8482 H 0 0 0 0 0 0 -3.2213 2.2837 6.0977 H 0 0 0 0 0 0 -5.8840 3.9290 6.9082 H 0 0 0 0 0 0 -6.1759 2.2153 7.2556 H 0 0 0 0 0 0 -6.5304 3.5701 9.1444 H 0 0 0 0 0 0 -6.5651 4.0732 11.5456 H 0 0 0 0 0 0 -4.4661 4.0041 12.8818 H 0 0 0 0 0 0 -2.3126 3.4205 11.7758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 M END > ZINC00677168 > 1.57001 > 0.000120497 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00677168-209 $$$$ ZINC00677171 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.9454 2.1354 12.1743 C 0 0 0 0 0 0 -4.0614 2.6206 11.2672 C 0 0 0 0 0 0 -3.9375 2.4884 9.8679 C 0 0 0 0 0 0 -4.9583 2.9299 9.0019 C 0 0 0 0 0 0 -6.1227 3.5143 9.5586 C 0 0 0 0 0 0 -6.2510 3.6485 10.9544 C 0 0 0 0 0 0 -5.2265 3.2047 11.8105 C 0 0 0 0 0 0 -5.4178 3.3855 13.5176 Cl 0 0 0 0 0 0 -4.7462 2.7583 7.6521 O 0 0 0 0 0 0 -5.7666 3.1882 6.7498 C 0 0 0 0 0 0 -5.3355 2.9040 5.3089 C 0 0 0 0 0 0 -6.0512 3.2732 4.3803 O 0 0 0 0 0 0 -4.1627 2.2644 5.1623 N 0 0 0 0 0 0 -3.4874 1.8655 3.9787 C 0 0 0 0 0 0 -4.1372 1.6933 2.7308 C 0 0 0 0 0 0 -3.4048 1.2814 1.5997 C 0 0 0 0 0 0 -2.0245 1.0339 1.7131 C 0 0 0 0 0 0 -1.3706 1.1878 2.9498 C 0 0 0 0 0 0 -2.1041 1.5981 4.0809 C 0 0 0 0 0 0 -1.0933 0.5483 0.2612 S 0 0 0 0 0 0 -1.7343 -0.6555 -0.2842 O 0 0 0 0 0 0 0.3422 0.5647 0.5777 O 0 0 0 0 0 0 -1.4225 1.8177 -0.8663 N 0 0 2 0 0 0 -0.7858 3.1478 -0.8878 C 0 0 0 0 0 0 0.6305 3.0244 -1.4783 C 0 0 0 0 0 0 -1.6379 4.0447 -1.8024 C 0 0 0 0 0 0 -0.7356 3.7715 0.5196 C 0 0 0 0 0 0 -2.5560 2.9612 12.7704 H 0 0 0 0 0 0 -3.3168 1.3677 12.8539 H 0 0 0 0 0 0 -2.1190 1.7109 11.6041 H 0 0 0 0 0 0 -3.0486 2.0422 9.4469 H 0 0 0 0 0 0 -6.9337 3.8689 8.9413 H 0 0 0 0 0 0 -7.1406 4.0947 11.3737 H 0 0 0 0 0 0 -5.9463 4.2595 6.8528 H 0 0 0 0 0 0 -6.7009 2.6586 6.9419 H 0 0 0 0 0 0 -3.6899 2.1030 6.0406 H 0 0 0 0 0 0 -5.1979 1.8630 2.6193 H 0 0 0 0 0 0 -3.8951 1.1471 0.6473 H 0 0 0 0 0 0 -0.3101 0.9934 3.0210 H 0 0 0 0 0 0 -1.5900 1.7135 5.0242 H 0 0 0 0 0 0 -2.3575 1.7565 -1.2630 H 0 0 0 0 0 0 0.6137 2.5503 -2.4604 H 0 0 0 0 0 0 1.0986 4.0023 -1.5948 H 0 0 0 0 0 0 1.2886 2.4309 -0.8440 H 0 0 0 0 0 0 -2.6550 4.1564 -1.4245 H 0 0 0 0 0 0 -1.2117 5.0457 -1.8835 H 0 0 0 0 0 0 -1.7025 3.6398 -2.8135 H 0 0 0 0 0 0 -0.0931 3.2028 1.1923 H 0 0 0 0 0 0 -0.3305 4.7835 0.4838 H 0 0 0 0 0 0 -1.7259 3.8371 0.9715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00677171 > -5.20509 > 5.43925e-05 > 1 > 23_S_20_24_41 > 23_S_20_24_41 > ZINC00677171-210 $$$$ ZINC00677186 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.3821 2.0432 9.3364 C 0 0 0 0 0 0 -3.6666 2.5942 9.9263 C 0 0 0 0 0 0 -3.7728 2.7785 11.3211 C 0 0 0 0 0 0 -4.9583 3.2879 11.8805 C 0 0 0 0 0 0 -6.0416 3.6145 11.0461 C 0 0 0 0 0 0 -5.9413 3.4327 9.6533 C 0 0 0 0 0 0 -4.7505 2.9198 9.0791 C 0 0 0 0 0 0 -4.5769 2.7149 7.7275 O 0 0 0 0 0 0 -5.6606 3.0220 6.8495 C 0 0 0 0 0 0 -5.2548 2.7137 5.4063 C 0 0 0 0 0 0 -6.0306 2.9771 4.4900 O 0 0 0 0 0 0 -4.0349 2.1739 5.2444 N 0 0 0 0 0 0 -3.3632 1.7838 4.0560 C 0 0 0 0 0 0 -4.0321 1.5052 2.8378 C 0 0 0 0 0 0 -3.3006 1.1091 1.7006 C 0 0 0 0 0 0 -1.9015 0.9836 1.7786 C 0 0 0 0 0 0 -1.2273 1.2443 2.9862 C 0 0 0 0 0 0 -1.9597 1.6386 4.1235 C 0 0 0 0 0 0 -0.9747 0.5171 0.3177 S 0 0 0 0 0 0 -1.5243 -0.7599 -0.1566 O 0 0 0 0 0 0 0.4626 0.6702 0.5858 O 0 0 0 0 0 0 -1.4461 1.7033 -0.8491 N 0 0 2 0 0 0 -0.9286 3.0809 -0.9459 C 0 0 0 0 0 0 0.4751 3.0538 -1.5773 C 0 0 0 0 0 0 -1.8820 3.8608 -1.8678 C 0 0 0 0 0 0 -0.8915 3.7673 0.4324 C 0 0 0 0 0 0 -5.0831 3.5115 13.5857 Cl 0 0 0 0 0 0 -1.9528 2.7582 8.6342 H 0 0 0 0 0 0 -1.6401 1.8393 10.1087 H 0 0 0 0 0 0 -2.5808 1.1130 8.8035 H 0 0 0 0 0 0 -2.9470 2.5307 11.9718 H 0 0 0 0 0 0 -6.9513 4.0056 11.4774 H 0 0 0 0 0 0 -6.7965 3.6966 9.0504 H 0 0 0 0 0 0 -5.9250 4.0783 6.9173 H 0 0 0 0 0 0 -6.5400 2.4256 7.0968 H 0 0 0 0 0 0 -3.5241 2.0937 6.1124 H 0 0 0 0 0 0 -5.1063 1.5804 2.7544 H 0 0 0 0 0 0 -3.8052 0.8939 0.7708 H 0 0 0 0 0 0 -0.1524 1.1431 3.0301 H 0 0 0 0 0 0 -1.4300 1.8368 5.0442 H 0 0 0 0 0 0 -2.3831 1.5446 -1.2129 H 0 0 0 0 0 0 0.4708 2.5378 -2.5382 H 0 0 0 0 0 0 0.8528 4.0622 -1.7490 H 0 0 0 0 0 0 1.2008 2.5471 -0.9414 H 0 0 0 0 0 0 -2.8935 3.9012 -1.4615 H 0 0 0 0 0 0 -1.5472 4.8902 -2.0037 H 0 0 0 0 0 0 -1.9407 3.4083 -2.8589 H 0 0 0 0 0 0 -0.1827 3.2855 1.1062 H 0 0 0 0 0 0 -0.5772 4.8077 0.3419 H 0 0 0 0 0 0 -1.8702 3.7676 0.9136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00677186 > -7.12511 > 6.58259e-05 > 1 > 22_S_19_23_41 > 22_S_19_23_41 > ZINC00677186-211 $$$$ ZINC00677187 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.3411 3.3082 -1.8144 C 0 0 0 0 0 0 -1.0225 3.1545 -1.1166 C 0 0 0 0 0 0 -2.1274 3.6898 -2.0438 C 0 0 0 0 0 0 -1.0497 3.9464 0.2042 C 0 0 0 0 0 0 -1.2970 1.7228 -0.8932 N 0 0 1 0 0 0 -0.5893 0.7284 0.3320 S 0 0 0 0 0 0 -0.9334 -0.6557 -0.0195 O 0 0 0 0 0 0 0.8108 1.1375 0.5154 O 0 0 0 0 0 0 -1.5261 1.1517 1.7996 C 0 0 0 0 0 0 -0.8613 1.6190 2.9488 C 0 0 0 0 0 0 -1.6069 1.9771 4.0895 C 0 0 0 0 0 0 -3.0162 1.8802 4.0829 C 0 0 0 0 0 0 -3.6731 1.3949 2.9244 C 0 0 0 0 0 0 -2.9281 1.0350 1.7839 C 0 0 0 0 0 0 -3.6998 2.2481 5.2719 N 0 0 0 0 0 0 -4.9864 2.5920 5.4520 C 0 0 0 0 0 0 -5.8254 2.6537 4.5559 O 0 0 0 0 0 0 -5.3914 2.9420 6.8860 C 0 0 0 0 0 0 -4.2449 2.8961 7.7368 O 0 0 0 0 0 0 -4.4159 3.1814 9.0730 C 0 0 0 0 0 0 -5.6584 3.5253 9.6636 C 0 0 0 0 0 0 -5.7379 3.8019 11.0429 C 0 0 0 0 0 0 -4.5841 3.7388 11.8450 C 0 0 0 0 0 0 -3.3478 3.3985 11.2674 C 0 0 0 0 0 0 -3.2675 3.1219 9.8888 C 0 0 0 0 0 0 -4.6957 4.1132 13.7061 Br 0 0 0 0 0 0 0.3876 2.7228 -2.7334 H 0 0 0 0 0 0 0.5370 4.3480 -2.0783 H 0 0 0 0 0 0 1.1649 2.9810 -1.1805 H 0 0 0 0 0 0 -3.1153 3.5956 -1.5910 H 0 0 0 0 0 0 -1.9758 4.7459 -2.2714 H 0 0 0 0 0 0 -2.1464 3.1553 -2.9949 H 0 0 0 0 0 0 -0.2449 3.6440 0.8747 H 0 0 0 0 0 0 -0.9186 5.0137 0.0220 H 0 0 0 0 0 0 -1.9955 3.8240 0.7329 H 0 0 0 0 0 0 -2.2069 1.3831 -1.1965 H 0 0 0 0 0 0 0.2161 1.7025 2.9455 H 0 0 0 0 0 0 -1.0843 2.3353 4.9647 H 0 0 0 0 0 0 -4.7467 1.2822 2.8904 H 0 0 0 0 0 0 -3.4232 0.6631 0.8996 H 0 0 0 0 0 0 -3.1501 2.3208 6.1166 H 0 0 0 0 0 0 -5.8331 3.9397 6.8874 H 0 0 0 0 0 0 -6.1464 2.2268 7.2159 H 0 0 0 0 0 0 -6.5673 3.5851 9.0846 H 0 0 0 0 0 0 -6.6857 4.0636 11.4898 H 0 0 0 0 0 0 -2.4625 3.3501 11.8840 H 0 0 0 0 0 0 -2.3138 2.8612 9.4540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00677187 > -5.98912 > 8.96796e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00677187-212 $$$$ ZINC00677271 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.3902 5.5591 9.9219 C 0 0 0 0 0 0 -5.4423 5.3537 8.7554 C 0 0 0 0 0 0 -4.9280 4.0686 8.4846 C 0 0 0 0 0 0 -4.0463 3.8695 7.4042 C 0 0 0 0 0 0 -3.6765 4.9550 6.5760 C 0 0 0 0 0 0 -4.1802 6.2416 6.8630 C 0 0 0 0 0 0 -5.0617 6.4434 7.9409 C 0 0 0 0 0 0 -5.7283 8.1955 8.2793 Br 0 0 0 0 0 0 -2.7269 4.7708 5.4294 C 0 0 0 0 0 0 -1.9513 5.6697 5.1120 O 0 0 0 0 0 0 -2.8765 3.6151 4.7604 N 0 0 0 0 0 0 -2.1377 3.1219 3.6522 C 0 0 0 0 0 0 -2.7463 2.1251 2.8570 C 0 0 0 0 0 0 -2.0633 1.5795 1.7519 C 0 0 0 0 0 0 -0.7628 2.0207 1.4479 C 0 0 0 0 0 0 -0.1384 3.0041 2.2374 C 0 0 0 0 0 0 -0.8228 3.5516 3.3410 C 0 0 0 0 0 0 0.0806 1.3312 0.0267 S 0 0 0 0 0 0 -0.0632 -0.1304 0.0499 O 0 0 0 0 0 0 1.4015 1.9632 -0.1004 O 0 0 0 0 0 0 -0.8780 1.8941 -1.2811 N 0 0 1 0 0 0 -0.8481 3.3167 -1.6310 C 0 0 0 0 0 0 0.0982 3.5469 -2.8174 C 0 0 0 0 0 0 -2.2754 3.7980 -1.9212 C 0 0 0 0 0 0 -7.3426 5.9570 9.5704 H 0 0 0 0 0 0 -6.5871 4.6259 10.4497 H 0 0 0 0 0 0 -5.9652 6.2674 10.6338 H 0 0 0 0 0 0 -5.2012 3.2306 9.1101 H 0 0 0 0 0 0 -3.6464 2.8804 7.2311 H 0 0 0 0 0 0 -3.8895 7.0841 6.2510 H 0 0 0 0 0 0 -3.6546 3.0547 5.0668 H 0 0 0 0 0 0 -3.7442 1.7754 3.0787 H 0 0 0 0 0 0 -2.5223 0.8241 1.1305 H 0 0 0 0 0 0 0.8616 3.3331 1.9945 H 0 0 0 0 0 0 -0.3166 4.2962 3.9381 H 0 0 0 0 0 0 -0.7219 1.2864 -2.0831 H 0 0 0 0 0 0 -0.4693 3.8803 -0.7760 H 0 0 0 0 0 0 1.1116 3.2164 -2.5841 H 0 0 0 0 0 0 -0.2316 3.0124 -3.7087 H 0 0 0 0 0 0 0.1554 4.6062 -3.0705 H 0 0 0 0 0 0 -2.9247 3.6449 -1.0582 H 0 0 0 0 0 0 -2.2898 4.8632 -2.1548 H 0 0 0 0 0 0 -2.7146 3.2674 -2.7666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00677271 > -9.23518 > 0.000111491 > 1 > 21_R_18_22_36 > 21_R_18_22_36 > ZINC00677271-213 $$$$ ZINC00678030 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.9321 2.0813 -1.2765 C 0 0 0 0 0 0 -0.6878 2.5586 -0.7873 O 0 0 0 0 0 0 0.2267 1.6406 -0.3125 C 0 0 0 0 0 0 0.0014 0.2435 -0.2976 C 0 0 0 0 0 0 0.9863 -0.6415 0.1863 C 0 0 0 0 0 0 2.1988 -0.1244 0.6942 C 0 0 0 0 0 0 2.4434 1.2699 0.6924 C 0 0 0 0 0 0 1.4532 2.1396 0.1834 C 0 0 0 0 0 0 1.6990 3.4881 0.1647 O 0 0 0 0 0 0 1.1346 4.1729 1.2697 C 0 0 0 0 0 0 3.6025 1.8461 1.1706 O 0 0 0 0 0 0 4.5930 1.0072 1.7442 C 0 0 0 0 0 0 0.7149 -2.1164 0.1924 C 0 0 0 0 0 0 -0.4208 -2.5370 0.3996 O 0 0 0 0 0 0 1.7747 -2.8769 -0.1305 N 0 0 0 0 0 0 1.8833 -4.2923 -0.1954 C 0 0 0 0 0 0 2.9833 -4.8267 -0.8975 C 0 0 0 0 0 0 3.1670 -6.2195 -0.9879 C 0 0 0 0 0 0 2.2560 -7.1059 -0.3772 C 0 0 0 0 0 0 1.1631 -6.5712 0.3452 C 0 0 0 0 0 0 0.9784 -5.1783 0.4353 C 0 0 0 0 0 0 2.5210 -8.4973 -0.5017 N 0 0 0 0 0 0 1.7244 -9.5524 -0.2517 C 0 0 0 0 0 0 0.5432 -9.4695 0.0773 O 0 0 0 0 0 0 2.3194 -10.8892 -0.4754 C 0 0 0 0 0 0 1.7072 -12.1059 -0.6348 C 0 0 0 0 0 0 2.6275 -13.1823 -0.8106 C 0 0 0 0 0 0 3.9361 -12.7751 -0.7733 C 0 0 0 0 0 0 4.0639 -11.0555 -0.5140 S 0 0 0 0 0 0 -2.5367 2.9266 -1.6048 H 0 0 0 0 0 0 -1.7968 1.4208 -2.1340 H 0 0 0 0 0 0 -2.4920 1.5580 -0.5002 H 0 0 0 0 0 0 -0.9237 -0.1794 -0.6606 H 0 0 0 0 0 0 2.9282 -0.8096 1.0967 H 0 0 0 0 0 0 1.3909 5.2306 1.2126 H 0 0 0 0 0 0 0.0470 4.0920 1.2792 H 0 0 0 0 0 0 1.5220 3.7839 2.2124 H 0 0 0 0 0 0 5.4257 1.6203 2.0887 H 0 0 0 0 0 0 4.2052 0.4642 2.6071 H 0 0 0 0 0 0 4.9863 0.2983 1.0146 H 0 0 0 0 0 0 2.5895 -2.3552 -0.4071 H 0 0 0 0 0 0 3.6951 -4.1743 -1.3815 H 0 0 0 0 0 0 4.0147 -6.6001 -1.5384 H 0 0 0 0 0 0 0.4519 -7.2082 0.8491 H 0 0 0 0 0 0 0.1348 -4.8159 1.0037 H 0 0 0 0 0 0 3.4330 -8.7428 -0.8503 H 0 0 0 0 0 0 0.6356 -12.2472 -0.6289 H 0 0 0 0 0 0 2.2985 -14.2022 -0.9518 H 0 0 0 0 0 0 4.8286 -13.3771 -0.8736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC00678030 > 25.2824 > 6.60853e-05 > 1 > ZINC00678030-214 $$$$ ZINC00678085 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.4650 16.0782 -1.5137 C 0 0 0 0 0 0 2.5672 14.6762 -1.9209 N 0 0 0 0 0 0 2.9667 13.6986 -0.9703 C 0 0 0 0 0 0 3.0571 12.4086 -1.3666 C 0 0 0 0 0 0 2.7539 11.9842 -2.7316 C 0 0 0 0 0 0 2.8294 10.8148 -3.1027 O 0 0 0 0 0 0 2.3857 12.9968 -3.5384 N 0 0 0 0 0 0 2.1647 12.7598 -4.4905 H 0 0 0 0 0 0 2.2762 14.3110 -3.2090 C 0 0 0 0 0 0 1.9258 15.1217 -4.0643 O 0 0 0 0 0 0 3.4588 11.6604 -0.2629 N 0 0 0 0 0 0 3.5825 12.5707 0.7354 C 0 0 0 0 0 0 3.3056 13.8269 0.3704 N 0 0 0 0 0 0 4.1033 12.1460 2.4169 S 0 0 0 0 0 0 3.6879 10.2207 -0.1943 C 0 0 0 0 0 0 2.3780 9.4210 -0.0595 C 0 0 1 0 0 0 1.7494 9.6010 -0.9330 H 0 0 0 0 0 0 2.6279 7.9143 0.0806 C 0 0 0 0 0 0 1.3755 7.2580 -0.0640 O 0 0 0 0 0 0 1.3454 5.8828 0.0142 C 0 0 0 0 0 0 2.4833 5.0711 0.2501 C 0 0 0 0 0 0 2.3592 3.6695 0.3154 C 0 0 0 0 0 0 1.1007 3.0595 0.1465 C 0 0 0 0 0 0 0.9722 1.6567 0.2112 C 0 0 0 0 0 0 -0.2901 1.0551 0.0410 C 0 0 0 0 0 0 -1.4264 1.8535 -0.1941 C 0 0 0 0 0 0 -1.3028 3.2552 -0.2595 C 0 0 0 0 0 0 -0.0412 3.8624 -0.0897 C 0 0 0 0 0 0 0.0901 5.2645 -0.1536 C 0 0 0 0 0 0 1.6879 9.8460 1.0982 O 0 0 0 0 0 0 3.1304 16.6991 -2.1150 H 0 0 0 0 0 0 1.4459 16.4411 -1.6524 H 0 0 0 0 0 0 2.7294 16.2284 -0.4669 H 0 0 0 0 0 0 3.8348 13.3513 2.9250 H 0 0 0 0 0 0 4.3507 10.0005 0.6424 H 0 0 0 0 0 0 4.2305 9.9116 -1.0879 H 0 0 0 0 0 0 3.0917 7.6872 1.0424 H 0 0 0 0 0 0 3.3024 7.5813 -0.7103 H 0 0 0 0 0 0 3.4655 5.4964 0.3855 H 0 0 0 0 0 0 3.2359 3.0652 0.4962 H 0 0 0 0 0 0 1.8383 1.0367 0.3911 H 0 0 0 0 0 0 -0.3865 -0.0199 0.0909 H 0 0 0 0 0 0 -2.3940 1.3908 -0.3245 H 0 0 0 0 0 0 -2.1795 3.8600 -0.4403 H 0 0 0 0 0 0 -0.7791 5.8793 -0.3344 H 0 0 0 0 0 0 0.9514 9.2599 1.2143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00678085 > 16_S_30_18_15_17 > -26.9747 > 9.69022e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC00678085-215 $$$$ ZINC00678085 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.3656 16.1978 -1.3377 C 0 0 0 0 0 0 2.5734 14.8405 -1.8533 N 0 0 0 0 0 0 2.9042 13.7717 -0.9792 C 0 0 0 0 0 0 3.1001 12.5226 -1.4507 C 0 0 0 0 0 0 2.9478 12.2496 -2.9106 C 0 0 0 0 0 0 3.0924 11.1284 -3.3851 O 0 0 0 0 0 0 2.6352 13.3364 -3.6391 N 0 0 0 0 0 0 2.5258 13.1947 -4.6316 H 0 0 0 0 0 0 2.4425 14.6023 -3.1947 C 0 0 0 0 0 0 2.1593 15.4907 -3.9872 O 0 0 0 0 0 0 3.3969 11.7020 -0.3932 N 0 0 0 0 0 0 3.3581 12.4604 0.7253 C 0 0 0 0 0 0 3.6242 11.9086 2.4272 S 0 0 0 0 0 0 3.6687 10.2500 -0.3943 C 0 0 0 0 0 0 2.3802 9.4145 -0.2694 C 0 0 1 0 0 0 1.7827 9.5321 -1.1756 H 0 0 0 0 0 0 2.6558 7.9234 -0.0371 C 0 0 0 0 0 0 1.4096 7.2546 -0.1617 O 0 0 0 0 0 0 1.3831 5.8865 0.0011 C 0 0 0 0 0 0 2.5222 5.0949 0.2933 C 0 0 0 0 0 0 2.4018 3.6998 0.4447 C 0 0 0 0 0 0 1.1464 3.0762 0.3069 C 0 0 0 0 0 0 1.0222 1.6797 0.4579 C 0 0 0 0 0 0 -0.2370 1.0641 0.3181 C 0 0 0 0 0 0 -1.3744 1.8420 0.0271 C 0 0 0 0 0 0 -1.2553 3.2374 -0.1247 C 0 0 0 0 0 0 0.0034 3.8587 0.0145 C 0 0 0 0 0 0 0.1306 5.2545 -0.1357 C 0 0 0 0 0 0 1.6390 9.8943 0.8365 O 0 0 0 0 0 0 3.0511 16.8996 -1.8177 H 0 0 0 0 0 0 1.3493 16.5360 -1.5509 H 0 0 0 0 0 0 2.5190 16.2769 -0.2622 H 0 0 0 0 0 0 2.9158 10.7771 2.2842 H 0 0 0 0 0 0 4.3541 10.0236 0.4240 H 0 0 0 0 0 0 4.2043 9.9921 -1.3090 H 0 0 0 0 0 0 3.1041 7.7576 0.9445 H 0 0 0 0 0 0 3.3467 7.5533 -0.7968 H 0 0 0 0 0 0 3.5036 5.5279 0.4074 H 0 0 0 0 0 0 3.2784 3.1089 0.6674 H 0 0 0 0 0 0 1.8885 1.0739 0.6810 H 0 0 0 0 0 0 -0.3304 -0.0062 0.4340 H 0 0 0 0 0 0 -2.3392 1.3674 -0.0799 H 0 0 0 0 0 0 -2.1342 3.8244 -0.3480 H 0 0 0 0 0 0 -0.7415 5.8507 -0.3597 H 0 0 0 0 0 0 0.9460 9.2583 0.9873 H 0 0 0 0 0 0 3.0713 13.7289 0.3793 N 0 3 0 0 0 0 2.9789 14.4908 1.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00678085 > 15_S_29_17_14_16 > -17.4782 > 6.63671e-05 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC00678085-216 $$$$ ZINC00678087 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2995 -0.8415 -0.1059 C 0 0 0 0 0 0 -0.0432 -0.0910 -0.1086 N 0 0 0 0 0 0 -0.0753 1.3271 -0.0259 C 0 0 0 0 0 0 1.0965 2.0033 -0.0272 C 0 0 0 0 0 0 2.3897 1.3299 -0.1280 C 0 0 0 0 0 0 3.4592 1.9350 -0.1569 O 0 0 0 0 0 0 2.2925 -0.0108 -0.1957 N 0 0 0 0 0 0 3.1541 -0.5251 -0.2635 H 0 0 0 0 0 0 1.1536 -0.7529 -0.1904 C 0 0 0 0 0 0 1.2302 -1.9779 -0.2598 O 0 0 0 0 0 0 0.7950 3.3594 0.0715 N 0 0 0 0 0 0 -0.5603 3.4041 0.0881 C 0 0 0 0 0 0 -1.1489 2.2040 0.0519 N 0 0 0 0 0 0 -1.4910 4.9551 0.1483 S 0 0 0 0 0 0 1.7236 4.4835 0.1345 C 0 0 0 0 0 0 2.1018 5.0110 -1.2608 C 0 0 2 0 0 0 2.4946 4.1898 -1.8636 H 0 0 0 0 0 0 3.1429 6.1355 -1.1986 C 0 0 0 0 0 0 3.5882 6.3739 -2.5269 O 0 0 0 0 0 0 4.5426 7.3463 -2.7316 C 0 0 0 0 0 0 5.1085 8.1393 -1.7020 C 0 0 0 0 0 0 6.0803 9.1133 -2.0036 C 0 0 0 0 0 0 6.5002 9.3092 -3.3338 C 0 0 0 0 0 0 7.4728 10.2834 -3.6400 C 0 0 0 0 0 0 7.8871 10.4724 -4.9730 C 0 0 0 0 0 0 7.3308 9.6888 -6.0027 C 0 0 0 0 0 0 6.3590 8.7145 -5.7017 C 0 0 0 0 0 0 5.9407 8.5215 -4.3686 C 0 0 0 0 0 0 4.9685 7.5485 -4.0598 C 0 0 0 0 0 0 0.9453 5.5411 -1.8798 O 0 0 0 0 0 0 -1.3982 -1.4216 -1.0242 H 0 0 0 0 0 0 -1.3284 -1.5334 0.7367 H 0 0 0 0 0 0 -2.1721 -0.1925 -0.0299 H 0 0 0 0 0 0 -0.6786 5.5761 -0.7217 H 0 0 0 0 0 0 1.2830 5.2782 0.7374 H 0 0 0 0 0 0 2.6154 4.1722 0.6777 H 0 0 0 0 0 0 2.7160 7.0349 -0.7506 H 0 0 0 0 0 0 3.9887 5.8175 -0.5863 H 0 0 0 0 0 0 4.8164 8.0228 -0.6700 H 0 0 0 0 0 0 6.5017 9.7095 -1.2077 H 0 0 0 0 0 0 7.9049 10.8888 -2.8566 H 0 0 0 0 0 0 8.6324 11.2193 -5.2055 H 0 0 0 0 0 0 7.6496 9.8348 -7.0247 H 0 0 0 0 0 0 5.9378 8.1179 -6.4977 H 0 0 0 0 0 0 4.5409 6.9458 -4.8473 H 0 0 0 0 0 0 1.2279 5.9325 -2.6978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00678087 > 16_R_30_18_15_17 > -28.1128 > 7.03932e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC00678087-217 $$$$ ZINC00678087 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5472 -0.7020 -0.1727 C 0 0 0 0 0 0 -0.2247 -0.0699 -0.1193 N 0 0 0 0 0 0 -0.0947 1.3402 -0.0168 C 0 0 0 0 0 0 1.1204 1.9246 0.0366 C 0 0 0 0 0 0 2.3512 1.0825 -0.0336 C 0 0 0 0 0 0 3.4774 1.5667 -0.0122 O 0 0 0 0 0 0 2.1050 -0.2367 -0.1274 N 0 0 0 0 0 0 2.9109 -0.8411 -0.1746 H 0 0 0 0 0 0 0.8977 -0.8512 -0.1730 C 0 0 0 0 0 0 0.8365 -2.0703 -0.2611 O 0 0 0 0 0 0 0.9449 3.2814 0.1261 N 0 0 0 0 0 0 -0.3865 3.5152 0.1049 C 0 0 0 0 0 0 -1.2125 5.1238 0.1499 S 0 0 0 0 0 0 1.9668 4.3464 0.1871 C 0 0 0 0 0 0 2.4051 4.8163 -1.2133 C 0 0 2 0 0 0 2.9486 4.0113 -1.7120 H 0 0 0 0 0 0 3.2870 6.0709 -1.1731 C 0 0 0 0 0 0 3.7900 6.2574 -2.4876 O 0 0 0 0 0 0 4.6237 7.3292 -2.7223 C 0 0 0 0 0 0 5.0118 8.2700 -1.7354 C 0 0 0 0 0 0 5.8686 9.3380 -2.0656 C 0 0 0 0 0 0 6.3492 9.4821 -3.3816 C 0 0 0 0 0 0 7.2071 10.5502 -3.7157 C 0 0 0 0 0 0 7.6835 10.6866 -5.0342 C 0 0 0 0 0 0 7.3042 9.7566 -6.0214 C 0 0 0 0 0 0 6.4475 8.6879 -5.6925 C 0 0 0 0 0 0 5.9674 8.5469 -4.3736 C 0 0 0 0 0 0 5.1097 7.4803 -4.0368 C 0 0 0 0 0 0 1.2475 5.1257 -1.9661 O 0 0 0 0 0 0 -1.6716 -1.2494 -1.1094 H 0 0 0 0 0 0 -1.6627 -1.4193 0.6428 H 0 0 0 0 0 0 -2.3674 0.0109 -0.0977 H 0 0 0 0 0 0 -0.3522 5.7089 -0.6987 H 0 0 0 0 0 0 1.5657 5.1811 0.7642 H 0 0 0 0 0 0 2.8245 3.9802 0.7533 H 0 0 0 0 0 0 2.7167 6.9381 -0.8345 H 0 0 0 0 0 0 4.1179 5.9156 -0.4824 H 0 0 0 0 0 0 4.6694 8.2001 -0.7149 H 0 0 0 0 0 0 6.1561 10.0476 -1.3034 H 0 0 0 0 0 0 7.5043 11.2690 -2.9658 H 0 0 0 0 0 0 8.3410 11.5058 -5.2885 H 0 0 0 0 0 0 7.6712 9.8633 -7.0322 H 0 0 0 0 0 0 6.1630 7.9802 -6.4575 H 0 0 0 0 0 0 4.8196 6.7668 -4.7936 H 0 0 0 0 0 0 1.5531 5.5677 -2.7527 H 0 0 0 0 0 0 -1.0324 2.3369 0.0312 N 0 3 0 0 0 0 -2.0396 2.2424 -0.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00678087 > 15_R_29_17_14_16 > -17.4782 > 9.03403e-05 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC00678087-218 $$$$ ZINC00678297 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.5470 8.2647 1.6187 C 0 0 0 0 0 0 -0.8754 7.8738 2.9438 O 0 0 0 0 0 0 -1.5606 6.6878 3.1194 C 0 0 0 0 0 0 -1.9954 5.8507 2.0654 C 0 0 0 0 0 0 -2.6794 4.6419 2.3299 C 0 0 0 0 0 0 -2.9567 4.2976 3.6735 C 0 0 0 0 0 0 -2.5343 5.1216 4.7450 C 0 0 0 0 0 0 -1.8356 6.3102 4.4468 C 0 0 0 0 0 0 -1.4066 7.1376 5.4414 O 0 0 0 0 0 0 -2.7674 4.8356 6.0750 O 0 0 0 0 0 0 -3.4415 3.6299 6.3996 C 0 0 0 0 0 0 -3.1572 3.7537 1.1802 C 0 0 1 0 0 0 -4.1277 4.1137 0.8313 H 0 0 0 0 0 0 -2.2614 3.8220 0.0266 N 0 0 0 0 0 0 -1.1536 3.0591 -0.0246 C 0 0 0 0 0 0 0.1086 3.6856 -0.0281 C 0 0 0 0 0 0 1.2809 2.9156 -0.1385 C 0 0 0 0 0 0 1.1918 1.5163 -0.2519 C 0 0 0 0 0 0 -0.0692 0.8897 -0.2435 C 0 0 0 0 0 0 -1.2560 1.6487 -0.1234 C 0 0 0 0 0 0 -2.5760 0.9931 -0.0613 C 0 0 0 0 0 0 -3.5945 1.4443 0.8100 C 0 0 0 0 0 0 -4.7841 0.8163 0.8870 N 0 0 0 0 0 0 -4.9120 -0.2257 0.0673 C 0 0 0 0 0 0 -3.9989 -0.6938 -0.7993 N 0 0 0 0 0 0 -2.8070 -0.0782 -0.8621 N 0 0 0 0 0 0 -6.4877 -1.0553 0.1371 S 0 0 0 0 0 0 -6.2380 -2.4650 -0.9814 C 0 0 0 0 0 0 -3.3955 2.4724 1.6976 O 0 0 0 0 0 0 0.0844 7.5223 1.1286 H 0 0 0 0 0 0 -1.4429 8.4309 1.0189 H 0 0 0 0 0 0 0.0084 9.2021 1.6469 H 0 0 0 0 0 0 -1.8089 6.1208 1.0386 H 0 0 0 0 0 0 -3.5010 3.3883 3.8725 H 0 0 0 0 0 0 -0.9670 7.8730 5.0409 H 0 0 0 0 0 0 -3.5279 3.5483 7.4829 H 0 0 0 0 0 0 -4.4510 3.6142 5.9867 H 0 0 0 0 0 0 -2.8907 2.7572 6.0463 H 0 0 0 0 0 0 -2.7594 3.8106 -0.8533 H 0 0 0 0 0 0 0.1836 4.7603 0.0513 H 0 0 0 0 0 0 2.2471 3.3992 -0.1390 H 0 0 0 0 0 0 2.0903 0.9217 -0.3379 H 0 0 0 0 0 0 -0.1253 -0.1871 -0.3174 H 0 0 0 0 0 0 -5.4082 -3.0834 -0.6381 H 0 0 0 0 0 0 -7.1361 -3.0807 -1.0145 H 0 0 0 0 0 0 -6.0202 -2.1192 -1.9923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00678297 > 12_S_29_14_5_13 > 21.6027 > 7.78249e-05 > 1 > 12_S_29_14_5_13 > 12_S_29_14_5_13 > ZINC00678297-219 $$$$ ZINC00678298 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7888 5.6721 -6.3213 C 0 0 0 0 0 0 0.5891 5.8174 -6.0149 O 0 0 0 0 0 0 0.9659 5.8726 -4.6884 C 0 0 0 0 0 0 0.0548 5.8254 -3.6052 C 0 0 0 0 0 0 0.5048 5.8778 -2.2652 C 0 0 0 0 0 0 1.8905 6.0129 -2.0186 C 0 0 0 0 0 0 2.8195 6.0585 -3.0842 C 0 0 0 0 0 0 2.3434 5.9863 -4.4064 C 0 0 0 0 0 0 3.2615 6.0352 -5.4126 O 0 0 0 0 0 0 4.1863 6.1740 -2.9251 O 0 0 0 0 0 0 4.7036 6.2095 -1.6032 C 0 0 0 0 0 0 -0.4899 5.8451 -1.1041 C 0 0 2 0 0 0 -0.7390 6.8697 -0.8192 H 0 0 0 0 0 0 0.0806 5.2204 0.0885 N 0 0 0 0 0 0 0.0777 3.8815 0.2265 C 0 0 0 0 0 0 1.3078 3.1953 0.2660 C 0 0 0 0 0 0 1.3359 1.8031 0.4666 C 0 0 0 0 0 0 0.1319 1.0952 0.6344 C 0 0 0 0 0 0 -1.0977 1.7799 0.5902 C 0 0 0 0 0 0 -1.1430 3.1773 0.3796 C 0 0 0 0 0 0 -2.4303 3.8909 0.2800 C 0 0 0 0 0 0 -2.6397 4.9276 -0.6588 C 0 0 0 0 0 0 -3.8306 5.5483 -0.7679 N 0 0 0 0 0 0 -4.7568 5.1194 0.0877 C 0 0 0 0 0 0 -4.6210 4.1596 1.0174 N 0 0 0 0 0 0 -3.4391 3.5290 1.1130 N 0 0 0 0 0 0 -6.3322 5.9449 -0.0248 S 0 0 0 0 0 0 -7.3463 5.0171 1.1633 C 0 0 0 0 0 0 -1.6852 5.2857 -1.5781 O 0 0 0 0 0 0 -1.1951 4.7494 -5.9047 H 0 0 0 0 0 0 -1.3694 6.5212 -5.9585 H 0 0 0 0 0 0 -0.9125 5.6272 -7.4032 H 0 0 0 0 0 0 -1.0043 5.7482 -3.7923 H 0 0 0 0 0 0 2.2258 6.0779 -0.9961 H 0 0 0 0 0 0 4.1194 6.1134 -5.0223 H 0 0 0 0 0 0 4.4513 5.3028 -1.0515 H 0 0 0 0 0 0 5.7906 6.2786 -1.6434 H 0 0 0 0 0 0 4.3385 7.0797 -1.0559 H 0 0 0 0 0 0 -0.2042 5.6810 0.9424 H 0 0 0 0 0 0 2.2363 3.7342 0.1451 H 0 0 0 0 0 0 2.2809 1.2801 0.4944 H 0 0 0 0 0 0 0.1498 0.0257 0.7898 H 0 0 0 0 0 0 -2.0172 1.2240 0.7066 H 0 0 0 0 0 0 -6.9310 5.0980 2.1681 H 0 0 0 0 0 0 -8.3616 5.4118 1.1779 H 0 0 0 0 0 0 -7.3899 3.9630 0.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00678298 > 12_R_29_14_5_13 > 21.6027 > 0.000129161 > 1 > 12_R_29_14_5_13 > 12_R_29_14_5_13 > ZINC00678298-220 $$$$ ZINC00678532 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4001 16.1188 -1.4695 C 0 0 0 0 0 0 2.5330 14.7261 -1.8995 N 0 0 0 0 0 0 2.9079 13.7344 -0.9526 C 0 0 0 0 0 0 3.0270 12.4503 -1.3764 C 0 0 0 0 0 0 2.7782 12.0531 -2.7586 C 0 0 0 0 0 0 2.8809 10.8921 -3.1478 O 0 0 0 0 0 0 2.4289 13.0787 -3.5567 N 0 0 0 0 0 0 2.2450 12.8603 -4.5212 H 0 0 0 0 0 0 2.2932 14.3848 -3.2050 C 0 0 0 0 0 0 1.9657 15.2090 -4.0559 O 0 0 0 0 0 0 3.3968 11.6760 -0.2798 N 0 0 0 0 0 0 3.4613 12.5782 0.7216 C 0 0 0 0 0 0 3.1948 13.8466 0.4044 N 0 0 0 0 0 0 3.9618 12.1159 2.5002 Br 0 0 0 0 0 0 3.6425 10.2413 -0.2140 C 0 0 0 0 0 0 2.3369 9.4298 -0.1251 C 0 0 1 0 0 0 1.7554 9.5739 -1.0372 H 0 0 0 0 0 0 2.5933 7.9318 0.0813 C 0 0 0 0 0 0 1.3574 7.2576 -0.1120 O 0 0 0 0 0 0 1.3349 5.8856 0.0114 C 0 0 0 0 0 0 2.4638 5.0948 0.3422 C 0 0 0 0 0 0 2.3484 3.6949 0.4481 C 0 0 0 0 0 0 1.1079 3.0659 0.2257 C 0 0 0 0 0 0 0.9882 1.6647 0.3307 C 0 0 0 0 0 0 -0.2563 1.0439 0.1066 C 0 0 0 0 0 0 -1.3836 1.8215 -0.2229 C 0 0 0 0 0 0 -1.2688 3.2215 -0.3289 C 0 0 0 0 0 0 -0.0250 3.8478 -0.1053 C 0 0 0 0 0 0 0.0974 5.2483 -0.2094 C 0 0 0 0 0 0 1.5835 9.8909 0.9778 O 0 0 0 0 0 0 3.0797 16.7587 -2.0339 H 0 0 0 0 0 0 1.3827 16.4737 -1.6389 H 0 0 0 0 0 0 2.6239 16.2528 -0.4110 H 0 0 0 0 0 0 4.2751 10.0304 0.6486 H 0 0 0 0 0 0 4.2197 9.9420 -1.0891 H 0 0 0 0 0 0 3.0029 7.7427 1.0755 H 0 0 0 0 0 0 3.3153 7.5796 -0.6577 H 0 0 0 0 0 0 3.4324 5.5348 0.5216 H 0 0 0 0 0 0 3.2180 3.1066 0.7016 H 0 0 0 0 0 0 1.8474 1.0606 0.5830 H 0 0 0 0 0 0 -0.3460 -0.0297 0.1876 H 0 0 0 0 0 0 -2.3375 1.3441 -0.3945 H 0 0 0 0 0 0 -2.1386 3.8102 -0.5819 H 0 0 0 0 0 0 -0.7651 5.8470 -0.4622 H 0 0 0 0 0 0 0.8545 9.2938 1.0884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00678532 > 16_S_30_18_15_17 > -26.658 > 7.46021e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC00678532-221 $$$$ ZINC00678532 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.2099 16.0989 -1.1299 C 0 0 0 0 0 0 2.4589 14.7792 -1.7202 N 0 0 0 0 0 0 2.8899 13.6905 -0.9163 C 0 0 0 0 0 0 3.1239 12.4753 -1.4617 C 0 0 0 0 0 0 2.9048 12.2624 -2.9218 C 0 0 0 0 0 0 3.0895 11.1757 -3.4579 O 0 0 0 0 0 0 2.4929 13.3624 -3.5773 N 0 0 0 0 0 0 2.3332 13.2600 -4.5680 H 0 0 0 0 0 0 2.2602 14.5944 -3.0621 C 0 0 0 0 0 0 1.8839 15.5006 -3.7931 O 0 0 0 0 0 0 3.4974 11.6137 -0.4637 N 0 0 0 0 0 0 3.4815 12.3245 0.6803 C 0 0 0 0 0 0 3.9015 11.6784 2.4194 Br 0 0 0 0 0 0 3.7668 10.1656 -0.5273 C 0 0 0 0 0 0 2.4606 9.3439 -0.5480 C 0 0 1 0 0 0 2.0394 9.3599 -1.5552 H 0 0 0 0 0 0 2.6630 7.8880 -0.1089 C 0 0 0 0 0 0 1.4505 7.2045 -0.3885 O 0 0 0 0 0 0 1.3724 5.8623 -0.0864 C 0 0 0 0 0 0 2.4225 5.1140 0.5026 C 0 0 0 0 0 0 2.2539 3.7431 0.7787 C 0 0 0 0 0 0 1.0384 3.1011 0.4717 C 0 0 0 0 0 0 0.8662 1.7288 0.7468 C 0 0 0 0 0 0 -0.3525 1.0944 0.4362 C 0 0 0 0 0 0 -1.4013 1.8293 -0.1499 C 0 0 0 0 0 0 -1.2340 3.2004 -0.4265 C 0 0 0 0 0 0 -0.0156 3.8404 -0.1172 C 0 0 0 0 0 0 0.1594 5.2120 -0.3909 C 0 0 0 0 0 0 1.5295 9.9410 0.3375 O 0 0 0 0 0 0 2.8082 16.8633 -1.6307 H 0 0 0 0 0 0 1.1604 16.3772 -1.2471 H 0 0 0 0 0 0 2.4466 16.1463 -0.0678 H 0 0 0 0 0 0 4.3766 9.8893 0.3341 H 0 0 0 0 0 0 4.3732 9.9532 -1.4094 H 0 0 0 0 0 0 2.9190 7.8335 0.9511 H 0 0 0 0 0 0 3.4765 7.4395 -0.6821 H 0 0 0 0 0 0 3.3705 5.5625 0.7549 H 0 0 0 0 0 0 3.0627 3.1852 1.2279 H 0 0 0 0 0 0 1.6646 1.1560 1.1959 H 0 0 0 0 0 0 -0.4827 0.0427 0.6475 H 0 0 0 0 0 0 -2.3351 1.3403 -0.3876 H 0 0 0 0 0 0 -2.0448 3.7545 -0.8764 H 0 0 0 0 0 0 -0.6445 5.7753 -0.8411 H 0 0 0 0 0 0 0.8419 9.2964 0.4739 H 0 0 0 0 0 0 3.1214 13.5937 0.4315 N 0 3 0 0 0 0 3.0209 14.3083 1.1403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00678532 > 15_S_29_17_14_16 > -22.1225 > 6.25981e-05 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC00678532-222 $$$$ ZINC00678535 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.4382 2.3434 4.9840 C 0 0 0 0 0 0 -3.1464 1.4809 3.8382 N 0 0 0 0 0 0 -2.0130 1.7566 3.0257 C 0 0 0 0 0 0 -1.7621 0.9407 1.9703 C 0 0 0 0 0 0 -2.6131 -0.1976 1.6378 C 0 0 0 0 0 0 -2.3935 -0.9378 0.6819 O 0 0 0 0 0 0 -3.6530 -0.3530 2.4776 N 0 0 0 0 0 0 -4.2729 -1.1235 2.2936 H 0 0 0 0 0 0 -3.9643 0.4190 3.5522 C 0 0 0 0 0 0 -4.9547 0.1452 4.2266 O 0 0 0 0 0 0 -0.6155 1.4111 1.3356 N 0 0 0 0 0 0 -0.2790 2.4886 2.0751 C 0 0 0 0 0 0 -1.0584 2.7645 3.1225 N 0 0 0 0 0 0 1.2573 3.5541 1.7118 Br 0 0 0 0 0 0 0.0572 0.8863 0.1544 C 0 0 0 0 0 0 -0.6325 1.3228 -1.1512 C 0 0 2 0 0 0 -1.6386 0.9018 -1.1902 H 0 0 0 0 0 0 0.1479 0.8873 -2.3977 C 0 0 0 0 0 0 -0.6922 1.1040 -3.5232 O 0 0 0 0 0 0 -0.2105 0.7747 -4.7713 C 0 0 0 0 0 0 1.0838 0.2508 -5.0154 C 0 0 0 0 0 0 1.4935 -0.0573 -6.3274 C 0 0 0 0 0 0 0.6193 0.1522 -7.4119 C 0 0 0 0 0 0 1.0256 -0.1550 -8.7268 C 0 0 0 0 0 0 0.1449 0.0577 -9.8055 C 0 0 0 0 0 0 -1.1433 0.5776 -9.5727 C 0 0 0 0 0 0 -1.5535 0.8860 -8.2609 C 0 0 0 0 0 0 -0.6754 0.6750 -7.1775 C 0 0 0 0 0 0 -1.0789 0.9815 -5.8620 C 0 0 0 0 0 0 -0.7232 2.7326 -1.1739 O 0 0 0 0 0 0 -4.4197 2.8058 4.8719 H 0 0 0 0 0 0 -3.4416 1.7627 5.9073 H 0 0 0 0 0 0 -2.7081 3.1444 5.1010 H 0 0 0 0 0 0 0.0926 -0.2012 0.2230 H 0 0 0 0 0 0 1.0948 1.2208 0.1609 H 0 0 0 0 0 0 1.0837 1.4432 -2.4820 H 0 0 0 0 0 0 0.3874 -0.1751 -2.3260 H 0 0 0 0 0 0 1.7855 0.0755 -4.2149 H 0 0 0 0 0 0 2.4832 -0.4552 -6.4966 H 0 0 0 0 0 0 2.0117 -0.5539 -8.9146 H 0 0 0 0 0 0 0.4581 -0.1781 -10.8123 H 0 0 0 0 0 0 -1.8178 0.7403 -10.4009 H 0 0 0 0 0 0 -2.5432 1.2845 -8.0915 H 0 0 0 0 0 0 -2.0661 1.3798 -5.6805 H 0 0 0 0 0 0 -1.0287 2.9799 -2.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00678535 > 16_R_30_18_15_17 > -26.658 > 6.64365e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC00678535-223 $$$$ ZINC00678535 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3885 2.7056 4.8490 C 0 0 0 0 0 0 -3.1203 1.6799 3.8351 N 0 0 0 0 0 0 -1.9952 1.7822 2.9742 C 0 0 0 0 0 0 -1.7458 0.8339 2.0428 C 0 0 0 0 0 0 -2.6740 -0.3245 1.8960 C 0 0 0 0 0 0 -2.4971 -1.2004 1.0569 O 0 0 0 0 0 0 -3.7039 -0.3110 2.7611 N 0 0 0 0 0 0 -4.3552 -1.0783 2.6942 H 0 0 0 0 0 0 -3.9748 0.6173 3.7109 C 0 0 0 0 0 0 -4.9596 0.4898 4.4257 O 0 0 0 0 0 0 -0.6256 1.1955 1.3412 N 0 0 0 0 0 0 -0.2116 2.3675 1.8602 C 0 0 0 0 0 0 1.2968 3.3824 1.3008 Br 0 0 0 0 0 0 -0.0030 0.5497 0.1711 C 0 0 0 0 0 0 -0.7527 0.8917 -1.1337 C 0 0 2 0 0 0 -1.6497 0.2736 -1.2079 H 0 0 0 0 0 0 0.1063 0.6866 -2.3882 C 0 0 0 0 0 0 -0.7621 0.8164 -3.5039 O 0 0 0 0 0 0 -0.2301 0.6696 -4.7665 C 0 0 0 0 0 0 1.1382 0.4103 -5.0312 C 0 0 0 0 0 0 1.5955 0.2762 -6.3567 C 0 0 0 0 0 0 0.6964 0.3983 -7.4339 C 0 0 0 0 0 0 1.1508 0.2646 -8.7622 C 0 0 0 0 0 0 0.2448 0.3878 -9.8336 C 0 0 0 0 0 0 -1.1167 0.6446 -9.5806 C 0 0 0 0 0 0 -1.5753 0.7790 -8.2555 C 0 0 0 0 0 0 -0.6720 0.6567 -7.1790 C 0 0 0 0 0 0 -1.1233 0.7900 -5.8503 C 0 0 0 0 0 0 -1.1469 2.2520 -1.0928 O 0 0 0 0 0 0 -4.3417 3.1995 4.6489 H 0 0 0 0 0 0 -3.4559 2.2562 5.8422 H 0 0 0 0 0 0 -2.6208 3.4769 4.8937 H 0 0 0 0 0 0 0.0253 -0.5293 0.3313 H 0 0 0 0 0 0 1.0365 0.8749 0.1092 H 0 0 0 0 0 0 0.9195 1.4143 -2.4259 H 0 0 0 0 0 0 0.5415 -0.3143 -2.3777 H 0 0 0 0 0 0 1.8631 0.3088 -4.2389 H 0 0 0 0 0 0 2.6411 0.0788 -6.5437 H 0 0 0 0 0 0 2.1931 0.0673 -8.9670 H 0 0 0 0 0 0 0.5947 0.2848 -10.8509 H 0 0 0 0 0 0 -1.8098 0.7383 -10.4043 H 0 0 0 0 0 0 -2.6217 0.9756 -8.0727 H 0 0 0 0 0 0 -2.1673 0.9860 -5.6562 H 0 0 0 0 0 0 -1.3917 2.4843 -1.9833 H 0 0 0 0 0 0 -1.0244 2.7434 2.8605 N 0 3 0 0 0 0 -0.9227 3.6009 3.3874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00678535 > 15_R_29_17_14_16 > -22.1225 > 4.93751e-05 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC00678535-224 $$$$ ZINC00678977 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -7.4326 5.3015 11.2962 C 0 0 0 0 0 0 -6.2369 6.1846 11.6829 C 0 0 0 0 0 0 -5.5583 5.6916 12.9695 C 0 0 0 0 0 0 -5.2396 6.3069 10.5386 C 0 0 0 0 0 0 -4.9688 7.5691 9.9702 C 0 0 0 0 0 0 -4.0439 7.6901 8.9149 C 0 0 0 0 0 0 -3.3857 6.5508 8.4039 C 0 0 0 0 0 0 -3.6439 5.2880 8.9883 C 0 0 0 0 0 0 -4.5683 5.1681 10.0444 C 0 0 0 0 0 0 -2.3996 6.7006 7.2802 C 0 0 0 0 0 0 -1.6921 7.7041 7.2219 O 0 0 0 0 0 0 -2.4669 5.6936 6.3826 N 0 0 0 0 0 0 -1.7412 5.4173 5.2624 C 0 0 0 0 0 0 -0.4149 6.2463 4.6559 S 0 0 0 0 0 0 -2.2961 4.3162 4.6801 N 0 0 0 0 0 0 -1.8396 3.5709 3.5593 C 0 0 0 0 0 0 -0.5233 3.0549 3.4850 C 0 0 0 0 0 0 -0.1319 2.2675 2.3839 C 0 0 0 0 0 0 -1.0624 1.9785 1.3683 C 0 0 0 0 0 0 -2.3796 2.4704 1.4429 C 0 0 0 0 0 0 -2.7691 3.2597 2.5432 C 0 0 0 0 0 0 -0.5642 0.9481 -0.0128 S 0 0 0 0 0 0 0.7487 1.4001 -0.4948 O 0 0 0 0 0 0 -1.6906 0.8103 -0.9479 O 0 0 0 0 0 0 -0.2979 -0.5873 0.6949 N 0 0 0 0 0 0 -1.2172 -1.2882 1.4670 C 0 0 0 0 0 0 -2.2012 -0.7686 1.9858 O 0 0 0 0 0 0 -0.9262 -2.7728 1.6360 C 0 0 0 0 0 0 -7.9321 5.6901 10.4081 H 0 0 0 0 0 0 -7.1275 4.2767 11.0841 H 0 0 0 0 0 0 -8.1701 5.2667 12.0984 H 0 0 0 0 0 0 -6.6289 7.1818 11.8896 H 0 0 0 0 0 0 -4.7411 6.3544 13.2564 H 0 0 0 0 0 0 -6.2641 5.6628 13.7999 H 0 0 0 0 0 0 -5.1458 4.6895 12.8518 H 0 0 0 0 0 0 -5.4636 8.4545 10.3433 H 0 0 0 0 0 0 -3.8378 8.6649 8.4935 H 0 0 0 0 0 0 -3.1243 4.4032 8.6498 H 0 0 0 0 0 0 -4.7542 4.1985 10.4835 H 0 0 0 0 0 0 -3.1916 5.0429 6.6224 H 0 0 0 0 0 0 -3.2058 4.0355 5.0069 H 0 0 0 0 0 0 0.1940 3.2643 4.2659 H 0 0 0 0 0 0 0.8742 1.8818 2.3115 H 0 0 0 0 0 0 -3.0858 2.2281 0.6620 H 0 0 0 0 0 0 -3.7838 3.6271 2.5931 H 0 0 0 0 0 0 0.4714 -1.0593 0.2306 H 0 0 0 0 0 0 0.0481 -2.9231 2.1004 H 0 0 0 0 0 0 -1.6821 -3.2350 2.2715 H 0 0 0 0 0 0 -0.9405 -3.2765 0.6696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00678977 > -21.7072 > 6.06829e-05 > 1 > ZINC00678977-225 $$$$ ZINC00679598 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.0306 -2.3931 -0.6021 C 0 0 0 0 0 0 1.4513 -0.9673 -0.9959 C 0 0 0 0 0 0 2.2535 -0.9687 -2.3080 C 0 0 0 0 0 0 0.2201 -0.0593 -1.1207 C 0 0 0 0 0 0 -0.6392 -0.3242 -1.9586 O 0 0 0 0 0 0 0.1654 0.9801 -0.2702 N 0 0 0 0 0 0 -0.8267 1.9899 -0.1388 C 0 0 0 0 0 0 -0.8254 2.7452 1.0520 C 0 0 0 0 0 0 -1.7645 3.7747 1.2527 C 0 0 0 0 0 0 -2.7194 4.0766 0.2534 C 0 0 0 0 0 0 -2.7187 3.3236 -0.9387 C 0 0 0 0 0 0 -1.7794 2.2945 -1.1394 C 0 0 0 0 0 0 -3.7087 5.0888 0.3798 N 0 0 0 0 0 0 -3.8257 6.0867 1.2725 C 0 0 0 0 0 0 -3.0378 6.3075 2.1897 O 0 0 0 0 0 0 -5.0390 7.0029 1.0927 C 0 0 0 0 0 0 -5.7864 6.5979 -0.0553 O 0 0 0 0 0 0 -6.9215 7.3085 -0.3754 C 0 0 0 0 0 0 -7.3985 8.4245 0.3578 C 0 0 0 0 0 0 -8.5723 9.0913 -0.0457 C 0 0 0 0 0 0 -9.2802 8.6543 -1.1799 C 0 0 0 0 0 0 -8.8141 7.5483 -1.9128 C 0 0 0 0 0 0 -7.6408 6.8812 -1.5102 C 0 0 0 0 0 0 -10.8641 9.5573 -1.7209 Br 0 0 0 0 0 0 0.4562 -2.3951 0.3250 H 0 0 0 0 0 0 0.4091 -2.8503 -1.3738 H 0 0 0 0 0 0 1.8996 -3.0340 -0.4535 H 0 0 0 0 0 0 2.0975 -0.5776 -0.2083 H 0 0 0 0 0 0 2.5483 0.0419 -2.5931 H 0 0 0 0 0 0 3.1620 -1.5636 -2.2143 H 0 0 0 0 0 0 1.6681 -1.3840 -3.1300 H 0 0 0 0 0 0 0.9173 1.0215 0.3976 H 0 0 0 0 0 0 -0.1084 2.5395 1.8330 H 0 0 0 0 0 0 -1.7331 4.3134 2.1873 H 0 0 0 0 0 0 -3.4356 3.5303 -1.7196 H 0 0 0 0 0 0 -1.8071 1.7569 -2.0751 H 0 0 0 0 0 0 -4.4358 5.1034 -0.3212 H 0 0 0 0 0 0 -5.6522 6.9443 1.9932 H 0 0 0 0 0 0 -4.6840 8.0284 0.9797 H 0 0 0 0 0 0 -6.8855 8.7919 1.2334 H 0 0 0 0 0 0 -8.9331 9.9411 0.5149 H 0 0 0 0 0 0 -9.3581 7.2132 -2.7836 H 0 0 0 0 0 0 -7.2901 6.0326 -2.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00679598 > -1.57555 > 7.59811e-05 > 1 > ZINC00679598-226 $$$$ ZINC00680505 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8920 0.1321 2.0974 C 0 0 0 0 0 0 -0.4406 -0.2304 0.7630 N 0 0 0 0 0 0 -0.1439 0.5649 -0.2892 C 0 0 0 0 0 0 0.2742 -0.1241 -1.3562 N 0 0 0 0 0 0 0.2297 -1.4500 -0.9947 N 0 0 0 0 0 0 -0.2018 -1.4596 0.2669 C 0 0 0 0 0 0 -0.4522 -2.9162 1.2241 S 0 0 0 0 0 0 0.0930 -4.1493 -0.0017 C 0 0 0 0 0 0 0.0075 -5.5833 0.5169 C 0 0 0 0 0 0 -0.4162 -5.8654 1.6388 O 0 0 0 0 0 0 0.4408 -6.4713 -0.3868 O 0 0 0 0 0 0 0.4264 -7.8492 -0.0576 C 0 0 0 0 0 0 -0.2488 2.0217 -0.3025 C 0 0 0 0 0 0 -1.4367 2.6644 0.1055 C 0 0 0 0 0 0 -1.5259 4.0700 0.0913 C 0 0 0 0 0 0 -0.4272 4.8532 -0.3225 C 0 0 0 0 0 0 0.7578 4.2061 -0.7483 C 0 0 0 0 0 0 0.8432 2.8003 -0.7367 C 0 0 0 0 0 0 -0.5931 6.2641 -0.3301 N 0 0 0 0 0 0 0.3446 7.2277 -0.2924 C 0 0 0 0 0 0 1.5535 7.0267 -0.2002 O 0 0 0 0 0 0 -0.2112 8.6212 -0.3395 C 0 0 0 0 0 0 -1.1773 8.9626 -1.3161 C 0 0 0 0 0 0 -1.6936 10.2715 -1.3857 C 0 0 0 0 0 0 -1.2451 11.2522 -0.4816 C 0 0 0 0 0 0 -0.2798 10.9225 0.4887 C 0 0 0 0 0 0 0.2397 9.6152 0.5622 C 0 0 0 0 0 0 1.1484 9.3295 1.5250 F 0 0 0 0 0 0 -1.9785 0.0616 2.1480 H 0 0 0 0 0 0 -0.4572 -0.5407 2.8370 H 0 0 0 0 0 0 -0.5820 1.1478 2.3427 H 0 0 0 0 0 0 -0.5211 -4.0626 -0.8980 H 0 0 0 0 0 0 1.1230 -3.9394 -0.2899 H 0 0 0 0 0 0 0.8077 -8.4358 -0.8932 H 0 0 0 0 0 0 1.0534 -8.0473 0.8128 H 0 0 0 0 0 0 -0.5879 -8.1859 0.1612 H 0 0 0 0 0 0 -2.2860 2.0772 0.4229 H 0 0 0 0 0 0 -2.4463 4.5390 0.4077 H 0 0 0 0 0 0 1.6128 4.7672 -1.0969 H 0 0 0 0 0 0 1.7516 2.3153 -1.0656 H 0 0 0 0 0 0 -1.5403 6.6027 -0.2962 H 0 0 0 0 0 0 -1.5133 8.2257 -2.0319 H 0 0 0 0 0 0 -2.4268 10.5264 -2.1382 H 0 0 0 0 0 0 -1.6361 12.2582 -0.5337 H 0 0 0 0 0 0 0.0681 11.6717 1.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC00680505 > 8.71045 > 0.000119101 > 1 > ZINC00680505-227 $$$$ ZINC00680562 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.3498 -0.0434 -0.2249 C 0 0 0 0 0 0 6.1731 -0.4373 0.5424 N 0 0 0 0 0 0 6.4475 -1.3926 1.6096 C 0 0 0 0 0 0 4.9714 0.1758 0.4085 C 0 0 0 0 0 0 4.2975 0.6121 1.5715 C 0 0 0 0 0 0 3.0548 1.2671 1.4891 C 0 0 0 0 0 0 2.4486 1.4981 0.2382 C 0 0 0 0 0 0 3.1131 1.0584 -0.9251 C 0 0 0 0 0 0 4.3564 0.4002 -0.8540 C 0 0 0 0 0 0 5.1135 -0.2132 -2.4956 Br 0 0 0 0 0 0 1.1395 2.1857 0.1472 C 0 0 0 0 0 0 -0.0744 1.4537 0.1714 C 0 0 0 0 0 0 -1.3616 2.0575 0.0883 C 0 0 0 0 0 0 -1.3900 3.4518 -0.0099 N 0 0 0 0 0 0 -2.4596 4.3167 -0.0817 C 0 0 0 0 0 0 -3.8680 4.1870 -0.0633 C 0 0 0 0 0 0 -4.6739 5.3367 -0.1682 C 0 0 0 0 0 0 -4.0816 6.6083 -0.2879 C 0 0 0 0 0 0 -2.6791 6.7337 -0.2965 C 0 0 0 0 0 0 -1.8546 5.5934 -0.1905 C 0 0 0 0 0 0 -0.4749 5.5098 -0.1706 N 0 0 0 0 0 0 -0.1822 4.2106 -0.0507 C 0 0 0 0 0 0 1.0890 3.5901 0.0287 C 0 0 0 0 0 0 2.3093 4.3996 -0.0110 C 0 0 0 0 0 0 3.2827 5.0268 -0.0411 N 0 0 0 0 0 0 -2.5335 1.4102 0.0807 N 0 0 0 0 0 0 -0.0116 -0.0029 0.2834 C 0 0 0 0 0 0 0.0366 -1.1564 0.3698 N 0 0 0 0 0 0 8.2221 0.0581 0.4222 H 0 0 0 0 0 0 7.5787 -0.7908 -0.9858 H 0 0 0 0 0 0 7.1993 0.9156 -0.7231 H 0 0 0 0 0 0 5.5421 -1.9274 1.9008 H 0 0 0 0 0 0 7.1778 -2.1361 1.2867 H 0 0 0 0 0 0 6.8455 -0.8849 2.4890 H 0 0 0 0 0 0 4.7434 0.4647 2.5438 H 0 0 0 0 0 0 2.5738 1.5992 2.3982 H 0 0 0 0 0 0 2.6684 1.2174 -1.8963 H 0 0 0 0 0 0 -4.3623 3.2357 0.0424 H 0 0 0 0 0 0 -5.7503 5.2452 -0.1528 H 0 0 0 0 0 0 -4.7000 7.4899 -0.3673 H 0 0 0 0 0 0 -2.2220 7.7078 -0.3816 H 0 0 0 0 0 0 -2.5765 0.4344 -0.1673 H 0 0 0 0 0 0 -3.2996 1.9877 -0.2260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC00680562 > 26.3707 > 6.42506e-05 > 1 > ZINC00680562-228 $$$$ ZINC00680587 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4155 1.8559 1.3485 C 0 0 0 0 0 0 -2.0590 1.9020 1.9013 N 0 0 0 0 0 0 -1.8809 2.2680 3.2562 C 0 0 0 0 0 0 -0.6246 2.3062 3.7533 C 0 0 0 0 0 0 0.5546 2.0123 2.9429 C 0 0 0 0 0 0 1.6864 2.1178 3.4282 O 0 0 0 0 0 0 0.2831 1.6508 1.6562 N 0 0 0 0 0 0 -0.9836 1.5870 1.1112 C 0 0 0 0 0 0 -1.1501 1.2563 -0.0663 O 0 0 0 0 0 0 1.4119 1.3202 0.7648 C 0 0 0 0 0 0 -0.7208 2.6773 5.0957 N 0 0 0 0 0 0 -2.0427 2.8629 5.2885 C 0 0 0 0 0 0 -2.8132 2.6218 4.2257 N 0 0 0 0 0 0 0.3255 2.8473 6.0939 C 0 0 0 0 0 0 0.9363 4.2457 6.0246 C 0 0 0 0 0 0 0.4785 5.1311 6.7419 O 0 0 0 0 0 0 1.9403 4.4008 5.1443 N 0 0 0 0 0 0 2.6970 5.5562 4.8134 C 0 0 0 0 0 0 3.5067 5.4774 3.6602 C 0 0 0 0 0 0 4.2960 6.5738 3.2638 C 0 0 0 0 0 0 4.2937 7.7597 4.0214 C 0 0 0 0 0 0 3.4873 7.8458 5.1751 C 0 0 0 0 0 0 2.6974 6.7505 5.5743 C 0 0 0 0 0 0 5.0649 8.8176 3.6138 O 0 0 0 0 0 0 5.9905 9.3084 4.4979 C 0 0 0 0 0 0 7.0066 8.4805 5.0233 C 0 0 0 0 0 0 7.9519 9.0080 5.9252 C 0 0 0 0 0 0 7.8882 10.3634 6.2996 C 0 0 0 0 0 0 6.8808 11.1930 5.7717 C 0 0 0 0 0 0 5.9347 10.6665 4.8700 C 0 0 0 0 0 0 8.7963 10.8693 7.1657 F 0 0 0 0 0 0 -3.5034 2.5304 0.4957 H 0 0 0 0 0 0 -3.6539 0.8475 1.0078 H 0 0 0 0 0 0 -4.1753 2.1459 2.0744 H 0 0 0 0 0 0 1.2770 0.3283 0.3298 H 0 0 0 0 0 0 2.3891 1.3159 1.2495 H 0 0 0 0 0 0 1.4645 2.0369 -0.0563 H 0 0 0 0 0 0 -2.4547 3.1744 6.2385 H 0 0 0 0 0 0 -0.1046 2.6965 7.0852 H 0 0 0 0 0 0 1.0885 2.0791 5.9674 H 0 0 0 0 0 0 2.1435 3.5757 4.5888 H 0 0 0 0 0 0 3.5264 4.5755 3.0653 H 0 0 0 0 0 0 4.9078 6.5072 2.3763 H 0 0 0 0 0 0 3.4756 8.7538 5.7600 H 0 0 0 0 0 0 2.1047 6.8542 6.4703 H 0 0 0 0 0 0 7.0590 7.4407 4.7362 H 0 0 0 0 0 0 8.7280 8.3766 6.3312 H 0 0 0 0 0 0 6.8381 12.2327 6.0600 H 0 0 0 0 0 0 5.1630 11.3032 4.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00680587 > -0.632199 > 4.68408e-05 > 1 > ZINC00680587-229 $$$$ ZINC00683213 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.4733 7.8329 -4.3885 C 0 0 0 0 0 0 8.5197 7.3262 -3.3259 C 0 0 0 0 0 0 8.4565 7.9660 -2.0725 C 0 0 0 0 0 0 7.5710 7.4954 -1.0831 C 0 0 0 0 0 0 6.7530 6.3775 -1.3450 C 0 0 0 0 0 0 6.8181 5.7196 -2.5971 C 0 0 0 0 0 0 7.7004 6.2086 -3.5843 C 0 0 0 0 0 0 6.0135 4.5999 -2.9422 N 0 0 0 0 0 0 5.3176 3.7698 -2.1476 C 0 0 0 0 0 0 5.3307 3.7802 -0.9184 O 0 0 0 0 0 0 4.5492 2.7094 -2.8793 C 0 0 0 0 0 0 3.8519 3.0011 -4.0743 C 0 0 0 0 0 0 3.1070 1.9947 -4.7199 C 0 0 0 0 0 0 3.0371 0.7004 -4.1705 C 0 0 0 0 0 0 3.7145 0.4038 -2.9675 C 0 0 0 0 0 0 4.4768 1.4096 -2.3369 C 0 0 0 0 0 0 3.6159 -0.8328 -2.4489 N 0 0 0 0 0 0 3.6535 -1.3210 -0.7999 S 0 0 0 0 0 0 5.0379 -1.1152 -0.3505 O 0 0 0 0 0 0 3.0322 -2.6526 -0.7964 O 0 0 0 0 0 0 2.5595 -0.1539 0.0103 C 0 0 0 0 0 0 1.1659 -0.3245 -0.1020 C 0 0 0 0 0 0 0.2980 0.6040 0.5081 C 0 0 0 0 0 0 0.8277 1.6978 1.2232 C 0 0 0 0 0 0 2.2235 1.8643 1.3334 C 0 0 0 0 0 0 3.0931 0.9349 0.7284 C 0 0 0 0 0 0 2.0982 -0.5103 -4.9713 Cl 0 0 0 0 0 0 7.5014 8.1835 0.2648 C 0 0 0 0 0 0 10.4339 7.3241 -4.3045 H 0 0 0 0 0 0 9.0755 7.6549 -5.3879 H 0 0 0 0 0 0 9.6426 8.9048 -4.2813 H 0 0 0 0 0 0 9.0883 8.8191 -1.8690 H 0 0 0 0 0 0 6.0786 6.0425 -0.5712 H 0 0 0 0 0 0 7.7617 5.7228 -4.5472 H 0 0 0 0 0 0 5.9887 4.3616 -3.9191 H 0 0 0 0 0 0 3.8666 3.9973 -4.4934 H 0 0 0 0 0 0 2.5730 2.2167 -5.6324 H 0 0 0 0 0 0 5.0185 1.1969 -1.4261 H 0 0 0 0 0 0 3.1394 -1.4989 -3.0377 H 0 0 0 0 0 0 0.7749 -1.1664 -0.6549 H 0 0 0 0 0 0 -0.7721 0.4776 0.4269 H 0 0 0 0 0 0 0.1625 2.4111 1.6892 H 0 0 0 0 0 0 2.6300 2.7044 1.8786 H 0 0 0 0 0 0 4.1642 1.0573 0.8057 H 0 0 0 0 0 0 8.1600 7.6834 0.9753 H 0 0 0 0 0 0 7.8058 9.2277 0.1893 H 0 0 0 0 0 0 6.4860 8.1573 0.6615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00683213 > -12.6528 > 0.000111072 > 1 > ZINC00683213-230 $$$$ ZINC00683215 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 8.8693 8.0152 -2.5575 C 0 0 0 0 0 0 7.6974 8.0348 -3.5537 C 0 0 0 0 0 0 8.1038 8.7737 -4.8381 C 0 0 0 0 0 0 7.1758 6.6204 -3.8800 C 0 0 0 0 0 0 6.5110 5.9098 -2.6887 C 0 0 0 0 0 0 5.9806 4.6144 -3.0894 N 0 0 0 0 0 0 5.3043 3.8027 -2.2695 C 0 0 0 0 0 0 5.0809 4.0663 -1.0905 O 0 0 0 0 0 0 4.8781 2.4934 -2.8625 C 0 0 0 0 0 0 4.4152 2.4073 -4.1954 C 0 0 0 0 0 0 3.9869 1.1699 -4.7149 C 0 0 0 0 0 0 4.0002 0.0179 -3.9056 C 0 0 0 0 0 0 4.4435 0.0972 -2.5672 C 0 0 0 0 0 0 4.8911 1.3348 -2.0589 C 0 0 0 0 0 0 4.4278 -1.0111 -1.8060 N 0 0 0 0 0 0 4.1806 -1.1550 -0.1099 S 0 0 0 0 0 0 5.3842 -0.5955 0.5219 O 0 0 0 0 0 0 3.7885 -2.5574 0.0870 O 0 0 0 0 0 0 2.7683 -0.0951 0.2014 C 0 0 0 0 0 0 1.4762 -0.5596 -0.1128 C 0 0 0 0 0 0 0.3624 0.2771 0.1032 C 0 0 0 0 0 0 0.5467 1.5727 0.6284 C 0 0 0 0 0 0 1.8420 2.0334 0.9418 C 0 0 0 0 0 0 2.9566 1.1971 0.7311 C 0 0 0 0 0 0 3.4493 -1.4841 -4.5608 Cl 0 0 0 0 0 0 9.2379 9.0236 -2.3662 H 0 0 0 0 0 0 8.5767 7.5986 -1.5938 H 0 0 0 0 0 0 9.7054 7.4258 -2.9357 H 0 0 0 0 0 0 6.8818 8.6009 -3.1002 H 0 0 0 0 0 0 7.2680 8.8483 -5.5347 H 0 0 0 0 0 0 8.4347 9.7900 -4.6207 H 0 0 0 0 0 0 8.9196 8.2630 -5.3512 H 0 0 0 0 0 0 7.9940 6.0104 -4.2664 H 0 0 0 0 0 0 6.4451 6.6957 -4.6869 H 0 0 0 0 0 0 5.7016 6.5223 -2.2865 H 0 0 0 0 0 0 7.2261 5.7575 -1.8789 H 0 0 0 0 0 0 6.1677 4.2862 -4.0227 H 0 0 0 0 0 0 4.3701 3.2872 -4.8211 H 0 0 0 0 0 0 3.6328 1.1030 -5.7332 H 0 0 0 0 0 0 5.2529 1.4123 -1.0435 H 0 0 0 0 0 0 4.1969 -1.8582 -2.3027 H 0 0 0 0 0 0 1.3510 -1.5541 -0.5163 H 0 0 0 0 0 0 -0.6316 -0.0742 -0.1343 H 0 0 0 0 0 0 -0.3070 2.2153 0.7921 H 0 0 0 0 0 0 1.9841 3.0276 1.3413 H 0 0 0 0 0 0 3.9530 1.5439 0.9657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00683215 > -22.7931 > 7.98822e-05 > 1 > ZINC00683215-231 $$$$ ZINC00683218 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.2023 6.8915 -4.9534 C 0 0 0 0 0 0 7.1297 6.6971 -3.7404 C 0 0 0 0 0 0 7.7053 8.0428 -3.2775 C 0 0 0 0 0 0 6.4264 5.9763 -2.5746 C 0 0 0 0 0 0 5.9231 4.6736 -2.9836 N 0 0 0 0 0 0 5.2549 3.8446 -2.1759 C 0 0 0 0 0 0 5.0261 4.0904 -0.9941 O 0 0 0 0 0 0 4.8429 2.5397 -2.7880 C 0 0 0 0 0 0 4.3850 2.4680 -4.1235 C 0 0 0 0 0 0 3.9699 1.2341 -4.6616 C 0 0 0 0 0 0 3.9916 0.0711 -3.8684 C 0 0 0 0 0 0 4.4300 0.1357 -2.5276 C 0 0 0 0 0 0 4.8644 1.3702 -2.0006 C 0 0 0 0 0 0 4.4223 -0.9831 -1.7820 N 0 0 0 0 0 0 4.1698 -1.1530 -0.0891 S 0 0 0 0 0 0 5.3657 -0.5912 0.5552 O 0 0 0 0 0 0 3.7900 -2.5615 0.0868 O 0 0 0 0 0 0 2.7465 -0.1106 0.2313 C 0 0 0 0 0 0 1.4601 -0.5827 -0.0943 C 0 0 0 0 0 0 0.3376 0.2405 0.1288 C 0 0 0 0 0 0 0.5079 1.5306 0.6722 C 0 0 0 0 0 0 1.7977 1.9989 0.9969 C 0 0 0 0 0 0 2.9208 1.1760 0.7791 C 0 0 0 0 0 0 3.4569 -1.4267 -4.5463 Cl 0 0 0 0 0 0 6.7151 7.4203 -5.7576 H 0 0 0 0 0 0 5.8599 5.9417 -5.3634 H 0 0 0 0 0 0 5.3200 7.4746 -4.6863 H 0 0 0 0 0 0 7.9716 6.0801 -4.0599 H 0 0 0 0 0 0 8.4008 7.9098 -2.4480 H 0 0 0 0 0 0 8.2496 8.5383 -4.0821 H 0 0 0 0 0 0 6.9177 8.7195 -2.9437 H 0 0 0 0 0 0 5.5976 6.5795 -2.1980 H 0 0 0 0 0 0 7.1184 5.8414 -1.7406 H 0 0 0 0 0 0 6.1125 4.3657 -3.9230 H 0 0 0 0 0 0 4.3336 3.3563 -4.7369 H 0 0 0 0 0 0 3.6197 1.1781 -5.6819 H 0 0 0 0 0 0 5.2224 1.4369 -0.9830 H 0 0 0 0 0 0 4.2011 -1.8253 -2.2913 H 0 0 0 0 0 0 1.3456 -1.5727 -0.5118 H 0 0 0 0 0 0 -0.6521 -0.1167 -0.1173 H 0 0 0 0 0 0 -0.3523 2.1629 0.8414 H 0 0 0 0 0 0 1.9290 2.9889 1.4104 H 0 0 0 0 0 0 3.9131 1.5288 1.0223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00683218 > -29.0781 > 9.83302e-05 > 1 > ZINC00683218-232 $$$$ ZINC00683219 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6146 1.4938 0.7475 C 0 0 0 0 0 0 1.9294 1.8973 1.0585 C 0 0 0 0 0 0 3.0134 1.0424 0.7761 C 0 0 0 0 0 0 2.7752 -0.2109 0.1773 C 0 0 0 0 0 0 1.4635 -0.6183 -0.1349 C 0 0 0 0 0 0 0.3803 0.2368 0.1530 C 0 0 0 0 0 0 4.1480 -1.2916 -0.2256 S 0 0 0 0 0 0 5.3807 -0.8052 0.4107 O 0 0 0 0 0 0 3.7176 -2.6911 -0.1011 O 0 0 0 0 0 0 4.3651 -1.0565 -1.9156 N 0 0 0 0 0 0 4.3973 0.0933 -2.6117 C 0 0 0 0 0 0 4.8908 1.2863 -2.0427 C 0 0 0 0 0 0 4.8937 2.4899 -2.7770 C 0 0 0 0 0 0 4.4008 2.4951 -4.1019 C 0 0 0 0 0 0 3.9269 1.3024 -4.6827 C 0 0 0 0 0 0 3.9242 0.1049 -3.9422 C 0 0 0 0 0 0 3.3170 -1.3404 -4.6710 Cl 0 0 0 0 0 0 5.3681 3.7501 -2.1183 C 0 0 0 0 0 0 5.1678 3.9509 -0.9227 O 0 0 0 0 0 0 6.0525 4.5876 -2.9074 N 0 0 0 0 0 0 6.6368 5.8529 -2.4794 C 0 0 0 0 0 0 5.5960 6.9874 -2.5717 C 0 0 0 0 0 0 6.2106 8.3460 -2.1983 C 0 0 0 0 0 0 7.4438 8.6587 -3.0604 C 0 0 0 0 0 0 8.4844 7.5318 -2.9651 C 0 0 0 0 0 0 7.8723 6.1732 -3.3428 C 0 0 0 0 0 0 -0.2156 2.1506 0.9663 H 0 0 0 0 0 0 2.1098 2.8622 1.5111 H 0 0 0 0 0 0 4.0245 1.3457 1.0084 H 0 0 0 0 0 0 1.2999 -1.5835 -0.5920 H 0 0 0 0 0 0 -0.6285 -0.0708 -0.0826 H 0 0 0 0 0 0 4.0992 -1.8664 -2.4550 H 0 0 0 0 0 0 5.2756 1.2943 -1.0328 H 0 0 0 0 0 0 4.3672 3.4114 -4.6739 H 0 0 0 0 0 0 3.5498 1.3051 -5.6949 H 0 0 0 0 0 0 6.2055 4.2977 -3.8592 H 0 0 0 0 0 0 6.9634 5.7610 -1.4405 H 0 0 0 0 0 0 5.1891 7.0408 -3.5824 H 0 0 0 0 0 0 4.7540 6.7767 -1.9103 H 0 0 0 0 0 0 6.4927 8.3399 -1.1443 H 0 0 0 0 0 0 5.4662 9.1349 -2.3119 H 0 0 0 0 0 0 7.8884 9.6036 -2.7447 H 0 0 0 0 0 0 7.1413 8.7940 -4.0999 H 0 0 0 0 0 0 8.8800 7.4843 -1.9493 H 0 0 0 0 0 0 9.3324 7.7520 -3.6147 H 0 0 0 0 0 0 8.6240 5.3911 -3.2256 H 0 0 0 0 0 0 7.5990 6.1862 -4.3989 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00683219 > -19.8356 > 7.55416e-05 > 1 > ZINC00683219-233 $$$$ ZINC00683237 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4700 0.2398 1.1208 C 0 0 0 0 0 0 -1.3369 1.1671 1.5279 C 0 0 0 0 0 0 -1.3419 1.7091 2.8328 C 0 0 0 0 0 0 -0.3178 2.5803 3.2516 C 0 0 0 0 0 0 0.7262 2.9171 2.3706 C 0 0 0 0 0 0 0.7464 2.3777 1.0708 C 0 0 0 0 0 0 -0.2771 1.5057 0.6437 C 0 0 0 0 0 0 -0.1982 0.8988 -1.0574 S 0 0 0 0 0 0 -0.6096 -0.5108 -1.1152 O 0 0 0 0 0 0 1.0445 1.3527 -1.6987 O 0 0 0 0 0 0 -1.4599 1.7541 -1.8542 N 0 0 0 0 0 0 -1.7980 3.0497 -1.7376 C 0 0 0 0 0 0 -0.8270 4.0441 -1.4945 C 0 0 0 0 0 0 -1.1987 5.3968 -1.3493 C 0 0 0 0 0 0 -2.5628 5.7550 -1.4523 C 0 0 0 0 0 0 -3.5341 4.7683 -1.7132 C 0 0 0 0 0 0 -3.1552 3.4199 -1.8556 C 0 0 0 0 0 0 -4.3690 2.2245 -2.1502 Cl 0 0 0 0 0 0 -0.1468 6.4189 -1.0337 C 0 0 0 0 0 0 0.8035 6.1215 -0.3130 O 0 0 0 0 0 0 -0.3135 7.5980 -1.6554 N 0 0 0 0 0 0 0.4643 8.7845 -1.5683 C 0 0 0 0 0 0 0.2744 9.7558 -2.5747 C 0 0 0 0 0 0 0.9948 10.9672 -2.5493 C 0 0 0 0 0 0 1.9106 11.2157 -1.5082 C 0 0 0 0 0 0 2.0998 10.2599 -0.4907 C 0 0 0 0 0 0 1.3775 9.0495 -0.5193 C 0 0 0 0 0 0 3.0834 10.5265 0.6302 C 0 0 0 0 0 0 0.7932 11.9957 -3.6433 C 0 0 0 0 0 0 -2.1029 -0.7802 1.0030 H 0 0 0 0 0 0 -3.2594 0.2222 1.8724 H 0 0 0 0 0 0 -2.9213 0.5570 0.1814 H 0 0 0 0 0 0 -2.1358 1.4617 3.5230 H 0 0 0 0 0 0 -0.3338 2.9928 4.2504 H 0 0 0 0 0 0 1.5096 3.5913 2.6865 H 0 0 0 0 0 0 1.5450 2.6426 0.3928 H 0 0 0 0 0 0 -2.2087 1.1474 -2.1507 H 0 0 0 0 0 0 0.2185 3.7804 -1.4153 H 0 0 0 0 0 0 -2.8768 6.7799 -1.3137 H 0 0 0 0 0 0 -4.5765 5.0409 -1.7896 H 0 0 0 0 0 0 -1.0778 7.6212 -2.3089 H 0 0 0 0 0 0 -0.4211 9.5741 -3.3810 H 0 0 0 0 0 0 2.4694 12.1407 -1.4896 H 0 0 0 0 0 0 1.5366 8.3379 0.2771 H 0 0 0 0 0 0 4.0521 10.0870 0.3912 H 0 0 0 0 0 0 3.2202 11.5967 0.7870 H 0 0 0 0 0 0 2.7313 10.0920 1.5663 H 0 0 0 0 0 0 1.4781 11.8042 -4.4697 H 0 0 0 0 0 0 -0.2269 11.9638 -4.0268 H 0 0 0 0 0 0 0.9795 13.0033 -3.2701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00683237 > -4.04063 > 0.000107002 > 1 > ZINC00683237-234 $$$$ ZINC00683240 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7663 0.3486 1.1271 C 0 0 0 0 0 0 -1.8273 1.3687 1.7492 C 0 0 0 0 0 0 -2.2067 1.9863 2.9620 C 0 0 0 0 0 0 -1.3732 2.9445 3.5706 C 0 0 0 0 0 0 -0.1478 3.2942 2.9743 C 0 0 0 0 0 0 0.2448 2.6805 1.7701 C 0 0 0 0 0 0 -0.5857 1.7208 1.1540 C 0 0 0 0 0 0 -0.0255 1.0191 -0.4152 S 0 0 0 0 0 0 -0.3432 -0.4144 -0.4746 O 0 0 0 0 0 0 1.3226 1.5105 -0.7358 O 0 0 0 0 0 0 -1.0633 1.7444 -1.5793 N 0 0 0 0 0 0 -1.4775 3.0210 -1.6524 C 0 0 0 0 0 0 -0.6507 4.0869 -1.2391 C 0 0 0 0 0 0 -1.1074 5.4197 -1.2982 C 0 0 0 0 0 0 -2.4095 5.6854 -1.7807 C 0 0 0 0 0 0 -3.2324 4.6261 -2.2115 C 0 0 0 0 0 0 -2.7700 3.2979 -2.1484 C 0 0 0 0 0 0 -3.8080 2.0132 -2.6594 Cl 0 0 0 0 0 0 -0.2229 6.5219 -0.7977 C 0 0 0 0 0 0 0.5318 6.3431 0.1551 O 0 0 0 0 0 0 -0.2848 7.6661 -1.4903 N 0 0 0 0 0 0 0.5051 8.8589 -1.2100 C 0 0 0 0 0 0 -0.1940 9.7332 -0.1489 C 0 0 0 0 0 0 0.5824 11.0349 0.1075 C 0 0 0 0 0 0 0.8035 11.8208 -1.1946 C 0 0 0 0 0 0 1.5052 10.9529 -2.2511 C 0 0 0 0 0 0 0.7273 9.6529 -2.5119 C 0 0 0 0 0 0 -2.3356 -0.6514 1.1880 H 0 0 0 0 0 0 -3.7272 0.3265 1.6415 H 0 0 0 0 0 0 -2.9621 0.5791 0.0806 H 0 0 0 0 0 0 -3.1445 1.7304 3.4341 H 0 0 0 0 0 0 -1.6752 3.4140 4.4960 H 0 0 0 0 0 0 0.4906 4.0347 3.4348 H 0 0 0 0 0 0 1.1829 2.9550 1.3094 H 0 0 0 0 0 0 -1.6788 1.0758 -2.0159 H 0 0 0 0 0 0 0.3471 3.8951 -0.8699 H 0 0 0 0 0 0 -2.7916 6.6959 -1.8079 H 0 0 0 0 0 0 -4.2279 4.8282 -2.5788 H 0 0 0 0 0 0 -0.8977 7.6854 -2.2885 H 0 0 0 0 0 0 1.4826 8.5565 -0.8259 H 0 0 0 0 0 0 -1.2076 9.9748 -0.4717 H 0 0 0 0 0 0 -0.2913 9.1793 0.7863 H 0 0 0 0 0 0 1.5463 10.7997 0.5614 H 0 0 0 0 0 0 0.0459 11.6519 0.8292 H 0 0 0 0 0 0 1.3961 12.7143 -0.9935 H 0 0 0 0 0 0 -0.1554 12.1690 -1.5815 H 0 0 0 0 0 0 2.5152 10.7129 -1.9150 H 0 0 0 0 0 0 1.6159 11.5137 -3.1799 H 0 0 0 0 0 0 1.2718 9.0427 -3.2342 H 0 0 0 0 0 0 -0.2317 9.8969 -2.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00683240 > -11.228 > 6.60113e-05 > 1 > ZINC00683240-235 $$$$ ZINC00683242 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.7227 0.0383 -2.8069 C 0 0 0 0 0 0 -1.7710 1.5558 -2.7402 C 0 0 0 0 0 0 -1.8648 2.2834 -3.9477 C 0 0 0 0 0 0 -1.9031 3.6911 -3.9359 C 0 0 0 0 0 0 -1.8512 4.3881 -2.7149 C 0 0 0 0 0 0 -1.7652 3.6745 -1.5048 C 0 0 0 0 0 0 -1.7251 2.2642 -1.5090 C 0 0 0 0 0 0 -1.5665 1.4309 0.0874 S 0 0 0 0 0 0 -2.3968 0.2187 0.1141 O 0 0 0 0 0 0 -1.6258 2.4142 1.1788 O 0 0 0 0 0 0 0.0525 0.8505 0.0848 N 0 0 0 0 0 0 1.1664 1.4764 -0.3325 C 0 0 0 0 0 0 1.3184 2.8728 -0.2007 C 0 0 0 0 0 0 2.4827 3.5192 -0.6643 C 0 0 0 0 0 0 3.5077 2.7534 -1.2659 C 0 0 0 0 0 0 3.3684 1.3565 -1.3840 C 0 0 0 0 0 0 2.2027 0.7182 -0.9195 C 0 0 0 0 0 0 2.0448 -0.9941 -1.0982 Cl 0 0 0 0 0 0 2.5867 5.0111 -0.5578 C 0 0 0 0 0 0 1.5947 5.7267 -0.6721 O 0 0 0 0 0 0 3.8055 5.4843 -0.2802 N 0 0 0 0 0 0 4.1105 6.8978 -0.1172 C 0 0 0 0 0 0 5.6075 7.1186 0.1724 C 0 0 0 0 0 0 6.5088 6.5502 -0.9383 C 0 0 0 0 0 0 5.9016 8.6081 0.3994 C 0 0 0 0 0 0 -2.6430 -0.3892 -2.4078 H 0 0 0 0 0 0 -1.6136 -0.3116 -3.8335 H 0 0 0 0 0 0 -0.8816 -0.3551 -2.2373 H 0 0 0 0 0 0 -1.9053 1.7649 -4.8950 H 0 0 0 0 0 0 -1.9705 4.2379 -4.8657 H 0 0 0 0 0 0 -1.8729 5.4686 -2.7028 H 0 0 0 0 0 0 -1.7185 4.2110 -0.5680 H 0 0 0 0 0 0 0.1005 -0.1563 0.0605 H 0 0 0 0 0 0 0.5415 3.4676 0.2592 H 0 0 0 0 0 0 4.3962 3.2304 -1.6542 H 0 0 0 0 0 0 4.1505 0.7710 -1.8448 H 0 0 0 0 0 0 4.5506 4.8202 -0.1500 H 0 0 0 0 0 0 3.8136 7.4357 -1.0199 H 0 0 0 0 0 0 3.5044 7.2979 0.6982 H 0 0 0 0 0 0 5.8522 6.5976 1.0998 H 0 0 0 0 0 0 6.2854 7.0100 -1.9018 H 0 0 0 0 0 0 7.5614 6.7352 -0.7214 H 0 0 0 0 0 0 6.3905 5.4726 -1.0502 H 0 0 0 0 0 0 5.3010 9.0086 1.2170 H 0 0 0 0 0 0 6.9492 8.7701 0.6556 H 0 0 0 0 0 0 5.6827 9.1979 -0.4916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00683242 > -20.4669 > 8.85207e-05 > 1 > ZINC00683242-236 $$$$ ZINC00683246 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.3198 -2.6723 -2.4926 C 0 0 0 0 0 0 -2.3144 -1.2322 -2.9778 C 0 0 0 0 0 0 -2.1353 -0.9837 -4.3572 C 0 0 0 0 0 0 -2.1140 0.3347 -4.8517 C 0 0 0 0 0 0 -2.2750 1.4209 -3.9722 C 0 0 0 0 0 0 -2.4616 1.1862 -2.5970 C 0 0 0 0 0 0 -2.4827 -0.1319 -2.0942 C 0 0 0 0 0 0 -2.6801 -0.3392 -0.3092 S 0 0 0 0 0 0 -3.5514 -1.4875 -0.0229 O 0 0 0 0 0 0 -2.9116 0.9652 0.3284 O 0 0 0 0 0 0 -1.1196 -0.8335 0.2185 N 0 0 0 0 0 0 0.0812 -0.3629 -0.1601 C 0 0 0 0 0 0 0.2647 0.9933 -0.5031 C 0 0 0 0 0 0 1.5249 1.4682 -0.9209 C 0 0 0 0 0 0 2.6146 0.5704 -0.9934 C 0 0 0 0 0 0 2.4408 -0.7811 -0.6354 C 0 0 0 0 0 0 1.1794 -1.2481 -0.2198 C 0 0 0 0 0 0 0.9857 -2.9164 0.1908 Cl 0 0 0 0 0 0 1.6701 2.9033 -1.3304 C 0 0 0 0 0 0 0.7524 3.4999 -1.8882 O 0 0 0 0 0 0 2.8279 3.4836 -0.9970 N 0 0 0 0 0 0 3.1445 4.8769 -1.2772 C 0 0 0 0 0 0 4.5529 5.2303 -0.7695 C 0 0 0 0 0 0 4.9348 6.7121 -0.9629 C 0 0 0 0 0 0 6.2288 7.0432 -0.2036 C 0 0 0 0 0 0 5.0746 7.0960 -2.4459 C 0 0 0 0 0 0 -3.3187 -2.9581 -2.1613 H 0 0 0 0 0 0 -2.0248 -3.3604 -3.2850 H 0 0 0 0 0 0 -1.6261 -2.8122 -1.6644 H 0 0 0 0 0 0 -2.0097 -1.8056 -5.0475 H 0 0 0 0 0 0 -1.9720 0.5136 -5.9081 H 0 0 0 0 0 0 -2.2517 2.4341 -4.3475 H 0 0 0 0 0 0 -2.5783 2.0214 -1.9214 H 0 0 0 0 0 0 -1.1117 -1.7815 0.5619 H 0 0 0 0 0 0 -0.5615 1.6885 -0.4495 H 0 0 0 0 0 0 3.5825 0.9051 -1.3382 H 0 0 0 0 0 0 3.2726 -1.4679 -0.6920 H 0 0 0 0 0 0 3.4996 2.9304 -0.4906 H 0 0 0 0 0 0 3.0664 5.0440 -2.3525 H 0 0 0 0 0 0 2.3986 5.5168 -0.8015 H 0 0 0 0 0 0 4.6041 4.9933 0.2945 H 0 0 0 0 0 0 5.2938 4.5959 -1.2585 H 0 0 0 0 0 0 4.1419 7.3257 -0.5314 H 0 0 0 0 0 0 7.0724 6.4636 -0.5804 H 0 0 0 0 0 0 6.4837 8.0993 -0.3001 H 0 0 0 0 0 0 6.1293 6.8312 0.8616 H 0 0 0 0 0 0 4.1352 6.9795 -2.9861 H 0 0 0 0 0 0 5.3729 8.1395 -2.5537 H 0 0 0 0 0 0 5.8264 6.4857 -2.9475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00683246 > -14.184 > 5.02525e-05 > 1 > ZINC00683246-237 $$$$ ZINC00683281 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.4537 0.1192 6.4984 C 0 0 0 0 0 0 -4.6522 0.0264 4.9997 C 0 0 0 0 0 0 -5.8104 0.5711 4.4042 C 0 0 0 0 0 0 -5.9937 0.4850 3.0094 C 0 0 0 0 0 0 -5.0193 -0.1502 2.2160 C 0 0 0 0 0 0 -3.8649 -0.7026 2.8045 C 0 0 0 0 0 0 -3.6810 -0.6115 4.1982 C 0 0 0 0 0 0 -5.2449 -0.2200 0.4389 S 0 0 0 0 0 0 -6.6793 -0.3130 0.1336 O 0 0 0 0 0 0 -4.2682 -1.1401 -0.1616 O 0 0 0 0 0 0 -4.7942 1.3545 -0.0868 N 0 0 0 0 0 0 -3.7274 2.0903 0.2710 C 0 0 0 0 0 0 -2.4954 1.4892 0.6045 C 0 0 0 0 0 0 -1.3928 2.2733 1.0018 C 0 0 0 0 0 0 -1.5271 3.6793 1.0597 C 0 0 0 0 0 0 -2.7487 4.2864 0.7078 C 0 0 0 0 0 0 -3.8459 3.4968 0.3145 C 0 0 0 0 0 0 -5.3402 4.2653 -0.0921 Cl 0 0 0 0 0 0 -0.1181 1.5959 1.4063 C 0 0 0 0 0 0 -0.1320 0.5116 1.9837 O 0 0 0 0 0 0 1.0072 2.2236 1.0482 N 0 0 0 0 0 0 2.3419 1.7093 1.3203 C 0 0 0 0 0 0 3.4175 2.6690 0.7833 C 0 0 0 0 0 0 4.8610 2.1578 0.9670 C 0 0 0 0 0 0 5.8509 3.0313 0.1808 C 0 0 0 0 0 0 5.2759 2.0827 2.4464 C 0 0 0 0 0 0 -4.8717 -0.7605 6.9883 H 0 0 0 0 0 0 -3.3938 0.1797 6.7475 H 0 0 0 0 0 0 -4.9445 1.0044 6.9040 H 0 0 0 0 0 0 -6.5607 1.0564 5.0120 H 0 0 0 0 0 0 -6.8741 0.9007 2.5411 H 0 0 0 0 0 0 -3.1225 -1.1858 2.1853 H 0 0 0 0 0 0 -2.7906 -1.0317 4.6445 H 0 0 0 0 0 0 -5.5841 1.8920 -0.4104 H 0 0 0 0 0 0 -2.3790 0.4156 0.5590 H 0 0 0 0 0 0 -0.7046 4.2985 1.3881 H 0 0 0 0 0 0 -2.8525 5.3607 0.7519 H 0 0 0 0 0 0 0.9191 3.0811 0.5280 H 0 0 0 0 0 0 2.4500 1.5686 2.3968 H 0 0 0 0 0 0 2.4479 0.7253 0.8593 H 0 0 0 0 0 0 3.2366 2.8268 -0.2812 H 0 0 0 0 0 0 3.3134 3.6461 1.2576 H 0 0 0 0 0 0 4.9194 1.1503 0.5512 H 0 0 0 0 0 0 5.8483 4.0608 0.5409 H 0 0 0 0 0 0 6.8695 2.6520 0.2708 H 0 0 0 0 0 0 5.6062 3.0503 -0.8818 H 0 0 0 0 0 0 6.3086 1.7466 2.5467 H 0 0 0 0 0 0 5.1980 3.0555 2.9331 H 0 0 0 0 0 0 4.6598 1.3791 3.0059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00683281 > -25.1328 > 6.09759e-05 > 1 > ZINC00683281-238 $$$$ ZINC00683284 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5701 0.0567 -0.9123 C 0 0 0 0 0 0 2.1763 0.5793 -0.6320 C 0 0 0 0 0 0 1.2114 -0.2607 -0.0352 C 0 0 0 0 0 0 -0.0839 0.2285 0.2277 C 0 0 0 0 0 0 -0.4107 1.5551 -0.1125 C 0 0 0 0 0 0 0.5443 2.3956 -0.7172 C 0 0 0 0 0 0 1.8403 1.9069 -0.9738 C 0 0 0 0 0 0 -2.0488 2.1787 0.2654 S 0 0 0 0 0 0 -2.2637 3.4765 -0.3909 O 0 0 0 0 0 0 -3.0248 1.0863 0.1492 O 0 0 0 0 0 0 -1.9758 2.5118 1.9517 N 0 0 0 0 0 0 -1.0149 3.1434 2.6484 C 0 0 0 0 0 0 -0.2291 4.1605 2.0664 C 0 0 0 0 0 0 0.7940 4.7943 2.8013 C 0 0 0 0 0 0 1.0257 4.4077 4.1415 C 0 0 0 0 0 0 0.2292 3.4087 4.7349 C 0 0 0 0 0 0 -0.7874 2.7774 3.9931 C 0 0 0 0 0 0 -1.7358 1.5395 4.7392 Cl 0 0 0 0 0 0 1.6531 5.8241 2.1281 C 0 0 0 0 0 0 1.9507 5.6885 0.9429 O 0 0 0 0 0 0 1.9434 6.8844 2.8994 N 0 0 0 0 0 0 2.7901 7.9830 2.6239 C 0 0 0 0 0 0 2.6085 9.1090 3.4567 C 0 0 0 0 0 0 3.4178 10.2463 3.2745 C 0 0 0 0 0 0 4.3989 10.2168 2.2704 C 0 0 0 0 0 0 4.5243 9.0536 1.4942 C 0 0 0 0 0 0 3.7498 7.9680 1.6752 N 0 0 0 0 0 0 3.2374 11.4725 4.1448 C 0 0 0 0 0 0 3.6226 -0.3526 -1.9214 H 0 0 0 0 0 0 4.3083 0.8549 -0.8269 H 0 0 0 0 0 0 3.8430 -0.7292 -0.2075 H 0 0 0 0 0 0 1.4600 -1.2799 0.2244 H 0 0 0 0 0 0 -0.8301 -0.4028 0.6880 H 0 0 0 0 0 0 0.2843 3.4130 -0.9727 H 0 0 0 0 0 0 2.5723 2.5590 -1.4298 H 0 0 0 0 0 0 -2.5401 1.8760 2.4947 H 0 0 0 0 0 0 -0.3997 4.4681 1.0444 H 0 0 0 0 0 0 1.8250 4.8550 4.7155 H 0 0 0 0 0 0 0.4067 3.1104 5.7579 H 0 0 0 0 0 0 1.4850 6.8987 3.7920 H 0 0 0 0 0 0 1.8475 9.1150 4.2229 H 0 0 0 0 0 0 5.0477 11.0611 2.0881 H 0 0 0 0 0 0 5.2687 8.9899 0.7144 H 0 0 0 0 0 0 2.1861 11.6207 4.3925 H 0 0 0 0 0 0 3.7988 11.3620 5.0727 H 0 0 0 0 0 0 3.5912 12.3688 3.6344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00683284 > -47.5566 > 0.000131275 > 1 > ZINC00683284-239 $$$$ ZINC00683287 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9774 5.0081 -6.4033 C 0 0 0 0 0 0 -2.2213 5.0485 -4.9089 C 0 0 0 0 0 0 -3.3630 4.4245 -4.3612 C 0 0 0 0 0 0 -3.5885 4.4617 -2.9705 C 0 0 0 0 0 0 -2.6730 5.1275 -2.1332 C 0 0 0 0 0 0 -1.5358 5.7589 -2.6739 C 0 0 0 0 0 0 -1.3094 5.7166 -4.0637 C 0 0 0 0 0 0 -2.9498 5.1350 -0.3619 S 0 0 0 0 0 0 -4.3948 5.1406 -0.0951 O 0 0 0 0 0 0 -2.0422 6.0902 0.2902 O 0 0 0 0 0 0 -2.4264 3.5736 0.1345 N 0 0 0 0 0 0 -1.3119 2.9073 -0.2139 C 0 0 0 0 0 0 -0.1072 3.5840 -0.4987 C 0 0 0 0 0 0 1.0463 2.8728 -0.8884 C 0 0 0 0 0 0 0.9917 1.4637 -0.9874 C 0 0 0 0 0 0 -0.2025 0.7811 -0.6834 C 0 0 0 0 0 0 -1.3512 1.4982 -0.2979 C 0 0 0 0 0 0 -2.8102 0.6380 0.0487 Cl 0 0 0 0 0 0 2.2907 3.6300 -1.2426 C 0 0 0 0 0 0 2.2273 4.7246 -1.7971 O 0 0 0 0 0 0 3.4393 3.0531 -0.8679 N 0 0 0 0 0 0 4.7672 3.6179 -1.0752 C 0 0 0 0 0 0 5.3030 3.2406 -2.4715 C 0 0 0 0 0 0 6.7339 3.7607 -2.6841 C 0 0 0 0 0 0 7.6799 3.2650 -1.5790 C 0 0 0 0 0 0 7.1503 3.6453 -0.1872 C 0 0 0 0 0 0 5.7212 3.1217 0.0285 C 0 0 0 0 0 0 -2.4304 5.8766 -6.8819 H 0 0 0 0 0 0 -0.9093 5.0130 -6.6233 H 0 0 0 0 0 0 -2.4067 4.1087 -6.8457 H 0 0 0 0 0 0 -4.0683 3.9155 -5.0026 H 0 0 0 0 0 0 -4.4565 3.9853 -2.5384 H 0 0 0 0 0 0 -0.8386 6.2650 -2.0215 H 0 0 0 0 0 0 -0.4321 6.1974 -4.4731 H 0 0 0 0 0 0 -3.1934 2.9851 0.4224 H 0 0 0 0 0 0 -0.0515 4.6606 -0.4218 H 0 0 0 0 0 0 1.8549 0.9001 -1.3113 H 0 0 0 0 0 0 -0.2456 -0.2955 -0.7591 H 0 0 0 0 0 0 3.3723 2.1807 -0.3703 H 0 0 0 0 0 0 4.7058 4.7069 -1.0063 H 0 0 0 0 0 0 5.2903 2.1571 -2.5970 H 0 0 0 0 0 0 4.6505 3.6490 -3.2449 H 0 0 0 0 0 0 6.7258 4.8516 -2.6970 H 0 0 0 0 0 0 7.1031 3.4451 -3.6606 H 0 0 0 0 0 0 8.6758 3.6853 -1.7259 H 0 0 0 0 0 0 7.7906 2.1818 -1.6478 H 0 0 0 0 0 0 7.1624 4.7305 -0.0753 H 0 0 0 0 0 0 7.8125 3.2498 0.5839 H 0 0 0 0 0 0 5.3608 3.4427 1.0071 H 0 0 0 0 0 0 5.7396 2.0310 0.0463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00683287 > -22.1786 > 0.000113225 > 1 > ZINC00683287-240 $$$$ ZINC00683288 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.5796 2.4556 -6.4742 C 0 0 0 0 0 0 -5.7749 2.5975 -4.9789 C 0 0 0 0 0 0 -6.9382 2.0845 -4.3654 C 0 0 0 0 0 0 -7.1186 2.2164 -2.9738 C 0 0 0 0 0 0 -6.1362 2.8654 -2.2018 C 0 0 0 0 0 0 -4.9766 3.3864 -2.8085 C 0 0 0 0 0 0 -4.7957 3.2496 -4.1989 C 0 0 0 0 0 0 -6.3586 2.9935 -0.4275 S 0 0 0 0 0 0 -7.7915 3.1126 -0.1239 O 0 0 0 0 0 0 -5.3707 3.9208 0.1429 O 0 0 0 0 0 0 -5.9253 1.4313 0.1470 N 0 0 0 0 0 0 -4.8673 0.6723 -0.1881 C 0 0 0 0 0 0 -3.6292 1.2485 -0.5425 C 0 0 0 0 0 0 -2.5361 0.4396 -0.9154 C 0 0 0 0 0 0 -2.6861 -0.9661 -0.9271 C 0 0 0 0 0 0 -3.9138 -1.5477 -0.5541 C 0 0 0 0 0 0 -5.0015 -0.7334 -0.1855 C 0 0 0 0 0 0 -6.5036 -1.4715 0.2478 Cl 0 0 0 0 0 0 -1.2542 1.0890 -1.3427 C 0 0 0 0 0 0 -1.2559 2.1558 -1.9519 O 0 0 0 0 0 0 -0.1369 0.4589 -0.9673 N 0 0 0 0 0 0 1.2047 0.9505 -1.2434 C 0 0 0 0 0 0 2.2776 -0.0261 -0.7252 C 0 0 0 0 0 0 3.6843 0.4779 -1.0770 C 0 0 0 0 0 0 2.1553 -0.2812 0.7878 C 0 0 0 0 0 0 -5.9886 3.3240 -6.9910 H 0 0 0 0 0 0 -4.5207 2.3757 -6.7223 H 0 0 0 0 0 0 -6.0805 1.5635 -6.8513 H 0 0 0 0 0 0 -7.6946 1.5887 -4.9569 H 0 0 0 0 0 0 -8.0028 1.8254 -2.4917 H 0 0 0 0 0 0 -4.2282 3.8806 -2.2056 H 0 0 0 0 0 0 -3.9014 3.6458 -4.6590 H 0 0 0 0 0 0 -6.7207 0.9135 0.4887 H 0 0 0 0 0 0 -3.5007 2.3216 -0.5320 H 0 0 0 0 0 0 -1.8709 -1.6048 -1.2357 H 0 0 0 0 0 0 -4.0296 -2.6215 -0.5630 H 0 0 0 0 0 0 -0.2306 -0.3793 -0.4180 H 0 0 0 0 0 0 1.3149 1.0962 -2.3200 H 0 0 0 0 0 0 1.3272 1.9324 -0.7814 H 0 0 0 0 0 0 2.1405 -0.9806 -1.2364 H 0 0 0 0 0 0 3.8968 1.4336 -0.5962 H 0 0 0 0 0 0 4.4497 -0.2308 -0.7591 H 0 0 0 0 0 0 3.7961 0.6169 -2.1530 H 0 0 0 0 0 0 1.2001 -0.7347 1.0516 H 0 0 0 0 0 0 2.9367 -0.9578 1.1356 H 0 0 0 0 0 0 2.2482 0.6469 1.3534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00683288 > -31.3857 > 7.00467e-05 > 1 > ZINC00683288-241 $$$$ ZINC00685035 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.0211 -2.4363 -6.1612 C 0 0 0 0 0 0 -4.9593 -1.6091 -5.4668 C 0 0 0 0 0 0 -4.0105 -0.8945 -6.2244 C 0 0 0 0 0 0 -3.0221 -0.1271 -5.5777 C 0 0 0 0 0 0 -2.9656 -0.0641 -4.1665 C 0 0 0 0 0 0 -3.9231 -0.7866 -3.4132 C 0 0 0 0 0 0 -4.9118 -1.5541 -4.0598 C 0 0 0 0 0 0 -1.9035 0.7581 -3.5149 C 0 0 0 0 0 0 -1.0681 1.4079 -4.1501 O 0 0 0 0 0 0 -1.9466 0.6934 -2.1641 O 0 0 0 0 0 0 -1.0759 1.4515 -1.4234 C 0 0 0 0 0 0 0.0817 0.8497 -0.8897 C 0 0 0 0 0 0 0.9779 1.5920 -0.0927 C 0 0 0 0 0 0 0.7056 2.9520 0.1521 C 0 0 0 0 0 0 -0.4580 3.5552 -0.3631 C 0 0 0 0 0 0 -1.3680 2.8076 -1.1507 C 0 0 0 0 0 0 -2.5354 3.3228 -1.6752 O 0 0 0 0 0 0 -2.8055 4.7038 -1.4905 C 0 0 0 0 0 0 2.2123 1.0006 0.4504 C 0 0 0 0 0 0 2.3912 -0.1337 1.1764 C 0 0 0 0 0 0 1.2963 -0.9786 1.6981 C 0 0 0 0 0 0 0.0956 -0.7497 1.5746 O 0 0 0 0 0 0 1.6576 -2.0835 2.3719 N 0 0 0 0 0 0 2.9129 -2.4996 2.6594 C 0 0 0 0 0 0 3.2178 -3.8888 3.5041 S 0 0 0 0 0 0 3.9000 -1.6906 2.2100 N 0 0 0 0 0 0 3.7637 -0.5510 1.5126 C 0 0 0 0 0 0 4.7764 0.0684 1.1885 O 0 0 0 0 0 0 -5.6604 -3.4524 -6.3219 H 0 0 0 0 0 0 -6.9309 -2.4845 -5.5623 H 0 0 0 0 0 0 -6.2789 -2.0055 -7.1291 H 0 0 0 0 0 0 -4.0352 -0.9302 -7.3041 H 0 0 0 0 0 0 -2.3022 0.4171 -6.1733 H 0 0 0 0 0 0 -3.9135 -0.7605 -2.3329 H 0 0 0 0 0 0 -5.6337 -2.0994 -3.4688 H 0 0 0 0 0 0 0.2763 -0.1910 -1.1008 H 0 0 0 0 0 0 1.3869 3.5413 0.7491 H 0 0 0 0 0 0 -0.6314 4.5953 -0.1357 H 0 0 0 0 0 0 -2.9251 4.9488 -0.4344 H 0 0 0 0 0 0 -2.0190 5.3253 -1.9210 H 0 0 0 0 0 0 -3.7379 4.9574 -1.9947 H 0 0 0 0 0 0 3.0985 1.5391 0.1421 H 0 0 0 0 0 0 0.9012 -2.6590 2.7117 H 0 0 0 0 0 0 4.8464 -1.9714 2.4207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 M END > ZINC00685035 > -16.8735 > 0.000101954 > 1 > ZINC00685035-242 $$$$ ZINC00685048 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9383 -0.0635 0.2163 C 0 0 0 0 0 0 -2.4561 0.3003 0.1183 C 0 0 0 0 0 0 -2.2954 1.6247 0.6012 O 0 0 0 0 0 0 -1.0194 2.1391 0.7075 C 0 0 0 0 0 0 0.1385 1.4909 0.2087 C 0 0 0 0 0 0 1.4116 2.0865 0.3257 C 0 0 0 0 0 0 1.5320 3.3372 0.9665 C 0 0 0 0 0 0 0.3910 3.9916 1.4638 C 0 0 0 0 0 0 -0.8782 3.3911 1.3497 C 0 0 0 0 0 0 -1.9811 4.0570 1.8209 O 0 0 0 0 0 0 -2.5426 3.6752 2.9927 C 0 0 0 0 0 0 -2.0723 2.8092 3.7359 O 0 0 0 0 0 0 -3.7916 4.4299 3.3076 C 0 0 0 0 0 0 -4.3238 5.4019 2.4254 C 0 0 0 0 0 0 -5.5051 6.0960 2.7533 C 0 0 0 0 0 0 -6.1719 5.8279 3.9651 C 0 0 0 0 0 0 -5.6496 4.8634 4.8492 C 0 0 0 0 0 0 -4.4686 4.1694 4.5210 C 0 0 0 0 0 0 -7.4403 6.5765 4.3182 C 0 0 0 0 0 0 2.5871 1.3616 -0.1848 C 0 0 0 0 0 0 3.5636 1.7727 -1.0349 C 0 0 0 0 0 0 3.5663 3.0681 -1.7467 C 0 0 0 0 0 0 2.6827 3.9193 -1.6862 O 0 0 0 0 0 0 4.6275 3.3212 -2.5311 N 0 0 0 0 0 0 5.6861 2.5130 -2.7714 C 0 0 0 0 0 0 6.9328 2.9522 -3.7659 S 0 0 0 0 0 0 5.6456 1.3160 -2.1417 N 0 0 0 0 0 0 4.6904 0.8650 -1.3124 C 0 0 0 0 0 0 4.8101 -0.2603 -0.8289 O 0 0 0 0 0 0 -4.2849 -0.0060 1.2485 H 0 0 0 0 0 0 -4.5471 0.6175 -0.3788 H 0 0 0 0 0 0 -4.1177 -1.0768 -0.1427 H 0 0 0 0 0 0 -2.1278 0.2312 -0.9197 H 0 0 0 0 0 0 -1.8668 -0.3989 0.7139 H 0 0 0 0 0 0 0.0690 0.5326 -0.2819 H 0 0 0 0 0 0 2.4988 3.8065 1.0740 H 0 0 0 0 0 0 0.4894 4.9548 1.9419 H 0 0 0 0 0 0 -3.8363 5.6259 1.4875 H 0 0 0 0 0 0 -5.8961 6.8349 2.0685 H 0 0 0 0 0 0 -6.1505 4.6503 5.7826 H 0 0 0 0 0 0 -4.0813 3.4309 5.2094 H 0 0 0 0 0 0 -7.1991 7.4851 4.8702 H 0 0 0 0 0 0 -7.9910 6.8555 3.4194 H 0 0 0 0 0 0 -8.0958 5.9621 4.9361 H 0 0 0 0 0 0 2.6944 0.3816 0.2610 H 0 0 0 0 0 0 4.6234 4.2136 -3.0028 H 0 0 0 0 0 0 6.4178 0.6887 -2.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC00685048 > -18.6517 > 8.41953e-05 > 1 > ZINC00685048-243 $$$$ ZINC00685856 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.3177 8.7501 10.5825 C 0 0 0 0 0 0 2.2384 8.3312 9.7596 O 0 0 0 0 0 0 2.4427 7.2580 8.9170 C 0 0 0 0 0 0 3.6622 6.5455 8.8010 C 0 0 0 0 0 0 3.7810 5.4655 7.8992 C 0 0 0 0 0 0 2.6618 5.0756 7.1285 C 0 0 0 0 0 0 1.4479 5.7779 7.2378 C 0 0 0 0 0 0 1.3474 6.8635 8.1248 C 0 0 0 0 0 0 0.1807 7.5526 8.2355 O 0 0 0 0 0 0 5.0690 4.7525 7.8026 C 0 0 0 0 0 0 5.6910 4.4564 6.7127 N 0 0 0 0 0 0 5.2123 4.8960 5.5198 N 0 0 0 0 0 0 5.7579 4.6197 4.3266 C 0 0 0 0 0 0 6.7305 3.8833 4.1689 O 0 0 0 0 0 0 5.0328 5.2089 3.1493 C 0 0 0 0 0 0 5.0022 4.5069 1.9248 C 0 0 0 0 0 0 4.3359 5.0456 0.8073 C 0 0 0 0 0 0 3.6988 6.3000 0.8992 C 0 0 0 0 0 0 3.7407 7.0157 2.1138 C 0 0 0 0 0 0 4.4079 6.4764 3.2312 C 0 0 0 0 0 0 2.9725 6.8737 -0.3068 C 0 0 0 0 0 0 1.6792 6.2441 -0.5209 N 0 0 0 0 0 0 0.8449 5.6304 0.3971 C 0 0 0 0 0 0 -0.2518 5.2405 -0.3080 C 0 0 0 0 0 0 -0.0347 5.6540 -1.6469 C 0 0 0 0 0 0 1.1341 6.2704 -1.7640 N 0 0 0 0 0 0 -1.6332 4.4130 0.3103 Cl 0 0 0 0 0 0 2.9998 9.5973 11.1902 H 0 0 0 0 0 0 3.6322 7.9573 11.2627 H 0 0 0 0 0 0 4.1715 9.0752 9.9863 H 0 0 0 0 0 0 4.5244 6.8211 9.3891 H 0 0 0 0 0 0 2.7242 4.2281 6.4597 H 0 0 0 0 0 0 0.5913 5.4820 6.6492 H 0 0 0 0 0 0 0.2865 8.2337 8.8867 H 0 0 0 0 0 0 5.5403 4.4635 8.7429 H 0 0 0 0 0 0 4.3841 5.4687 5.5565 H 0 0 0 0 0 0 5.4944 3.5469 1.8442 H 0 0 0 0 0 0 4.3164 4.4923 -0.1215 H 0 0 0 0 0 0 3.2672 7.9844 2.1916 H 0 0 0 0 0 0 4.4458 7.0535 4.1439 H 0 0 0 0 0 0 3.5872 6.7356 -1.1979 H 0 0 0 0 0 0 2.8197 7.9469 -0.1886 H 0 0 0 0 0 0 1.0988 5.5238 1.4413 H 0 0 0 0 0 0 -0.6703 5.5356 -2.5126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 M END > ZINC00685856 > 25.8755 > 7.7647e-05 > 1 > ZINC00685856-244 $$$$ ZINC00686715 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3623 2.6416 0.2637 C 0 0 0 0 0 0 -0.9151 2.2917 -0.0403 C 0 0 0 0 0 0 0.0262 3.3432 -0.0744 C 0 0 0 0 0 0 1.3849 3.1022 -0.3682 C 0 0 0 0 0 0 1.7952 1.7770 -0.6320 C 0 0 0 0 0 0 0.8633 0.7238 -0.5973 C 0 0 0 0 0 0 -0.4977 0.9578 -0.2997 C 0 0 0 0 0 0 -1.4032 -0.1924 -0.2705 C 0 0 0 0 0 0 -1.4303 -1.3558 -0.9882 C 0 0 0 0 0 0 -2.5430 -2.1039 -0.5115 C 0 0 0 0 0 0 -3.1128 -1.3542 0.4785 C 0 0 0 0 0 0 -2.4254 -0.1892 0.6305 O 0 0 0 0 0 0 -4.2478 -1.5735 1.3209 C 0 0 0 0 0 0 -4.4915 -1.2781 2.6223 C 0 0 0 0 0 0 -3.4719 -0.7587 3.5555 C 0 0 0 0 0 0 -2.2753 -0.6390 3.3076 O 0 0 0 0 0 0 -3.8994 -0.4219 4.7840 N 0 0 0 0 0 0 -5.1476 -0.5635 5.2885 C 0 0 0 0 0 0 -5.5423 -0.1114 6.8300 S 0 0 0 0 0 0 -6.0474 -1.1157 4.4413 N 0 0 0 0 0 0 -5.8386 -1.5014 3.1718 C 0 0 0 0 0 0 -6.7718 -1.9942 2.5389 O 0 0 0 0 0 0 2.3424 4.2450 -0.3918 C 0 0 0 0 0 0 2.0148 5.4134 -0.1728 O 0 0 0 0 0 0 3.6088 3.8657 -0.6849 O 0 0 0 0 0 0 4.6631 4.8174 -0.7359 C 0 0 0 0 0 0 5.9325 4.1361 -0.2106 C 0 0 0 0 0 0 4.8340 5.3168 -2.1781 C 0 0 0 0 0 0 -2.6241 2.3240 1.2732 H 0 0 0 0 0 0 -2.5324 3.7167 0.1985 H 0 0 0 0 0 0 -3.0374 2.1615 -0.4447 H 0 0 0 0 0 0 -0.2970 4.3553 0.1265 H 0 0 0 0 0 0 2.8272 1.5521 -0.8589 H 0 0 0 0 0 0 1.2113 -0.2804 -0.7926 H 0 0 0 0 0 0 -0.7326 -1.6239 -1.7665 H 0 0 0 0 0 0 -2.8795 -3.0737 -0.8477 H 0 0 0 0 0 0 -5.0816 -1.9681 0.7564 H 0 0 0 0 0 0 -3.1991 -0.0424 5.4044 H 0 0 0 0 0 0 -6.9813 -1.2511 4.7998 H 0 0 0 0 0 0 4.4438 5.6659 -0.0855 H 0 0 0 0 0 0 6.1989 3.2705 -0.8179 H 0 0 0 0 0 0 6.7783 4.8238 -0.2165 H 0 0 0 0 0 0 5.7931 3.7930 0.8149 H 0 0 0 0 0 0 5.0510 4.4942 -2.8601 H 0 0 0 0 0 0 3.9280 5.8113 -2.5299 H 0 0 0 0 0 0 5.6491 6.0369 -2.2495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00686715 > -37.6232 > 5.26356e-05 > 1 > ZINC00686715-245 $$$$ ZINC00687810 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.5006 2.2747 -5.5994 C 0 0 0 0 0 0 -2.1698 2.2561 -4.1180 C 0 0 0 0 0 0 -2.7363 3.2308 -3.2710 C 0 0 0 0 0 0 -2.4468 3.2349 -1.8946 C 0 0 0 0 0 0 -1.5799 2.2658 -1.3481 C 0 0 0 0 0 0 -1.0222 1.2839 -2.1921 C 0 0 0 0 0 0 -1.3084 1.2739 -3.5739 C 0 0 0 0 0 0 -0.6857 0.2064 -4.4563 C 0 0 0 0 0 0 -1.2684 2.2580 -0.0405 N 0 0 0 0 0 0 -1.1006 3.5990 1.0289 S 0 0 0 0 0 0 -2.4667 4.0898 1.2648 O 0 0 0 0 0 0 -0.2777 3.1031 2.1408 O 0 0 0 0 0 0 -0.1740 4.8097 0.0703 C 0 0 0 0 0 0 -0.8154 6.0212 -0.2606 C 0 0 0 0 0 0 -0.1461 7.0081 -1.0167 C 0 0 0 0 0 0 1.1747 6.7588 -1.4567 C 0 0 0 0 0 0 1.8151 5.5467 -1.1309 C 0 0 0 0 0 0 1.1495 4.5646 -0.3699 C 0 0 0 0 0 0 1.9840 3.0863 -0.0398 Cl 0 0 0 0 0 0 -0.8640 8.2748 -1.3833 C 0 0 0 0 0 0 -2.0760 8.2576 -1.5820 O 0 0 0 0 0 0 -0.0887 9.3694 -1.3973 N 0 0 0 0 0 0 -0.3941 10.7177 -1.7181 C 0 0 0 0 0 0 -1.6790 11.1804 -2.0925 C 0 0 0 0 0 0 -1.8809 12.5401 -2.3915 C 0 0 0 0 0 0 -0.8061 13.4436 -2.3199 C 0 0 0 0 0 0 0.4735 12.9891 -1.9496 C 0 0 0 0 0 0 0.6901 11.6217 -1.6456 C 0 0 0 0 0 0 1.9153 11.0991 -1.2779 O 0 0 0 0 0 0 3.0165 11.9892 -1.1626 C 0 0 0 0 0 0 -2.9887 1.3452 -5.8931 H 0 0 0 0 0 0 -3.1725 3.0969 -5.8472 H 0 0 0 0 0 0 -1.5939 2.3944 -6.1925 H 0 0 0 0 0 0 -3.4027 3.9823 -3.6690 H 0 0 0 0 0 0 -2.9068 3.9849 -1.2675 H 0 0 0 0 0 0 -0.3599 0.5355 -1.7816 H 0 0 0 0 0 0 -1.4608 -0.3917 -4.9357 H 0 0 0 0 0 0 -0.0699 0.6629 -5.2314 H 0 0 0 0 0 0 -0.0519 -0.4687 -3.8808 H 0 0 0 0 0 0 -0.7582 1.4549 0.2880 H 0 0 0 0 0 0 -1.8323 6.1909 0.0663 H 0 0 0 0 0 0 1.7005 7.4825 -2.0639 H 0 0 0 0 0 0 2.8208 5.3590 -1.4783 H 0 0 0 0 0 0 0.8771 9.2271 -1.1460 H 0 0 0 0 0 0 -2.5278 10.5173 -2.1576 H 0 0 0 0 0 0 -2.8639 12.8877 -2.6753 H 0 0 0 0 0 0 -0.9636 14.4877 -2.5497 H 0 0 0 0 0 0 1.2725 13.7128 -1.9072 H 0 0 0 0 0 0 3.2475 12.4637 -2.1174 H 0 0 0 0 0 0 2.8313 12.7583 -0.4113 H 0 0 0 0 0 0 3.8995 11.4315 -0.8508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00687810 > -6.8483 > 8.29264e-05 > 1 > ZINC00687810-246 $$$$ ZINC00687837 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3756 6.6262 5.7209 C 0 0 0 0 0 0 0.3057 6.7480 4.3736 C 0 0 0 0 0 0 1.6312 7.2194 4.2889 C 0 0 0 0 0 0 2.2620 7.3367 3.0353 C 0 0 0 0 0 0 1.5758 6.9799 1.8560 C 0 0 0 0 0 0 0.2433 6.5207 1.9434 C 0 0 0 0 0 0 -0.3875 6.4029 3.1963 C 0 0 0 0 0 0 2.2091 7.0848 0.6749 N 0 0 0 0 0 0 2.0057 6.1281 -0.7446 S 0 0 0 0 0 0 3.2336 6.3324 -1.5254 O 0 0 0 0 0 0 0.6944 6.5069 -1.2922 O 0 0 0 0 0 0 1.9435 4.4369 -0.1290 C 0 0 0 0 0 0 0.7416 3.7177 -0.2935 C 0 0 0 0 0 0 0.6267 2.3899 0.1721 C 0 0 0 0 0 0 1.7290 1.7924 0.8261 C 0 0 0 0 0 0 2.9289 2.5116 0.9955 C 0 0 0 0 0 0 3.0464 3.8346 0.5237 C 0 0 0 0 0 0 4.5362 4.6682 0.7996 Cl 0 0 0 0 0 0 -0.6753 1.6596 0.0152 C 0 0 0 0 0 0 -1.7361 2.2751 0.0804 O 0 0 0 0 0 0 -0.5523 0.3521 -0.2695 N 0 0 0 0 0 0 -1.5616 -0.6312 -0.4570 C 0 0 0 0 0 0 -2.9074 -0.4666 -0.0514 C 0 0 0 0 0 0 -3.8466 -1.4958 -0.2570 C 0 0 0 0 0 0 -3.4580 -2.7136 -0.8661 C 0 0 0 0 0 0 -2.1156 -2.8755 -1.2575 C 0 0 0 0 0 0 -1.1746 -1.8487 -1.0541 C 0 0 0 0 0 0 -4.3089 -3.7700 -1.1044 O 0 0 0 0 0 0 -5.6753 -3.6227 -0.7464 C 0 0 0 0 0 0 -0.8902 7.5554 5.9670 H 0 0 0 0 0 0 -1.1086 5.8190 5.7151 H 0 0 0 0 0 0 0.3495 6.4158 6.5076 H 0 0 0 0 0 0 2.1702 7.4945 5.1840 H 0 0 0 0 0 0 3.2801 7.6953 2.9920 H 0 0 0 0 0 0 -0.3151 6.2647 1.0545 H 0 0 0 0 0 0 -1.4084 6.0520 3.2449 H 0 0 0 0 0 0 3.1036 7.5466 0.6888 H 0 0 0 0 0 0 -0.1003 4.1932 -0.7783 H 0 0 0 0 0 0 1.6581 0.7899 1.2245 H 0 0 0 0 0 0 3.7643 2.0533 1.5053 H 0 0 0 0 0 0 0.3947 0.0412 -0.4072 H 0 0 0 0 0 0 -3.2480 0.4396 0.4264 H 0 0 0 0 0 0 -4.8617 -1.3233 0.0655 H 0 0 0 0 0 0 -1.8077 -3.8011 -1.7213 H 0 0 0 0 0 0 -0.1544 -2.0093 -1.3700 H 0 0 0 0 0 0 -6.1410 -2.7944 -1.2822 H 0 0 0 0 0 0 -6.2163 -4.5313 -1.0107 H 0 0 0 0 0 0 -5.7917 -3.4706 0.3274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00687837 > -0.463424 > 0.000106678 > 1 > ZINC00687837-247 $$$$ ZINC00687841 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1620 4.9667 -6.7572 C 0 0 0 0 0 0 3.3718 5.2256 -5.4908 C 0 0 0 0 0 0 1.9645 5.1469 -5.5063 C 0 0 0 0 0 0 1.2330 5.3964 -4.3299 C 0 0 0 0 0 0 1.9040 5.7210 -3.1359 C 0 0 0 0 0 0 3.3140 5.7935 -3.1093 C 0 0 0 0 0 0 4.0418 5.5533 -4.2938 C 0 0 0 0 0 0 3.9827 6.0847 -1.9801 N 0 0 0 0 0 0 3.5626 5.7020 -0.3530 S 0 0 0 0 0 0 2.4242 6.5726 -0.0232 O 0 0 0 0 0 0 4.8209 5.7921 0.4005 O 0 0 0 0 0 0 3.0160 3.9880 -0.4324 C 0 0 0 0 0 0 1.6679 3.7096 -0.1263 C 0 0 0 0 0 0 1.1759 2.3872 -0.1752 C 0 0 0 0 0 0 2.0490 1.3420 -0.5557 C 0 0 0 0 0 0 3.3952 1.6194 -0.8667 C 0 0 0 0 0 0 3.8886 2.9386 -0.8101 C 0 0 0 0 0 0 5.5416 3.2088 -1.2405 Cl 0 0 0 0 0 0 -0.2717 2.1237 0.1220 C 0 0 0 0 0 0 -1.1224 2.9550 -0.1839 O 0 0 0 0 0 0 -0.5062 0.9836 0.7935 N 0 0 0 0 0 0 -1.7418 0.4187 1.2119 C 0 0 0 0 0 0 -3.0014 0.8115 0.6999 C 0 0 0 0 0 0 -4.1818 0.1913 1.1532 C 0 0 0 0 0 0 -4.1267 -0.8394 2.1226 C 0 0 0 0 0 0 -2.8701 -1.2331 2.6200 C 0 0 0 0 0 0 -1.6885 -0.6149 2.1697 C 0 0 0 0 0 0 -5.2288 -1.4985 2.6203 O 0 0 0 0 0 0 -6.5115 -1.1016 2.1574 C 0 0 0 0 0 0 4.3524 5.9045 -7.2798 H 0 0 0 0 0 0 5.1205 4.4993 -6.5293 H 0 0 0 0 0 0 3.6173 4.3037 -7.4301 H 0 0 0 0 0 0 1.4398 4.9025 -6.4191 H 0 0 0 0 0 0 0.1539 5.3453 -4.3420 H 0 0 0 0 0 0 1.3208 5.9239 -2.2492 H 0 0 0 0 0 0 5.1208 5.6107 -4.2893 H 0 0 0 0 0 0 4.9702 6.2535 -2.0801 H 0 0 0 0 0 0 1.0058 4.5210 0.1444 H 0 0 0 0 0 0 1.6914 0.3250 -0.6364 H 0 0 0 0 0 0 4.0549 0.8179 -1.1669 H 0 0 0 0 0 0 0.3216 0.4835 1.0709 H 0 0 0 0 0 0 -3.0925 1.5850 -0.0478 H 0 0 0 0 0 0 -5.1190 0.5265 0.7367 H 0 0 0 0 0 0 -2.8161 -2.0197 3.3583 H 0 0 0 0 0 0 -0.7433 -0.9427 2.5765 H 0 0 0 0 0 0 -6.7136 -0.0553 2.3906 H 0 0 0 0 0 0 -6.6139 -1.2596 1.0830 H 0 0 0 0 0 0 -7.2743 -1.7024 2.6525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00687841 > 1.86402 > 7.65396e-05 > 1 > ZINC00687841-248 $$$$ ZINC00691913 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8472 -1.9067 -10.4388 C 0 0 0 0 0 0 -4.8558 -1.1808 -11.1023 C 0 0 0 0 0 0 -4.5964 0.1207 -11.5722 C 0 0 0 0 0 0 -3.3265 0.6969 -11.3793 C 0 0 0 0 0 0 -2.3160 -0.0263 -10.7162 C 0 0 0 0 0 0 -2.5737 -1.3301 -10.2390 C 0 0 0 0 0 0 -1.4828 -2.1094 -9.5105 C 0 0 0 0 0 0 -1.4053 -1.7932 -8.0091 C 0 0 0 0 0 0 -0.4169 -2.1619 -7.3796 O 0 0 0 0 0 0 -2.4347 -1.1148 -7.4693 N 0 0 0 0 0 0 -2.6334 -0.6915 -6.1287 C 0 0 0 0 0 0 -2.0075 -1.3073 -5.0160 C 0 0 0 0 0 0 -2.2680 -0.8458 -3.7104 C 0 0 0 0 0 0 -3.1602 0.2238 -3.5122 C 0 0 0 0 0 0 -3.7930 0.8389 -4.6083 C 0 0 0 0 0 0 -3.5348 0.3748 -5.9136 C 0 0 0 0 0 0 -3.4591 0.8301 -1.8533 S 0 0 0 0 0 0 -4.1516 -0.2144 -1.0882 O 0 0 0 0 0 0 -4.0043 2.1924 -1.9435 O 0 0 0 0 0 0 -1.8830 0.9555 -1.2020 N 0 0 1 0 0 0 -1.0116 2.0173 -1.6916 C 0 0 0 0 0 0 0.1728 2.1465 -0.7311 C 0 0 1 0 0 0 0.7723 1.2342 -0.7433 H 0 0 0 0 0 0 1.0760 3.3485 -0.9935 C 0 0 0 0 0 0 1.6524 3.5967 0.3831 C 0 0 0 0 0 0 0.4525 3.3098 1.2813 C 0 0 0 0 0 0 -0.3185 2.3260 0.5958 O 0 0 0 0 0 0 -5.8333 1.0089 -12.3806 Cl 0 0 0 0 0 0 -4.0583 -2.9067 -10.0859 H 0 0 0 0 0 0 -5.8302 -1.6217 -11.2554 H 0 0 0 0 0 0 -3.1293 1.6946 -11.7442 H 0 0 0 0 0 0 -1.3438 0.4256 -10.5755 H 0 0 0 0 0 0 -0.5153 -1.8915 -9.9644 H 0 0 0 0 0 0 -1.6455 -3.1809 -9.6317 H 0 0 0 0 0 0 -3.1260 -0.8161 -8.1423 H 0 0 0 0 0 0 -1.3302 -2.1396 -5.1393 H 0 0 0 0 0 0 -1.7926 -1.3067 -2.8567 H 0 0 0 0 0 0 -4.4733 1.6612 -4.4391 H 0 0 0 0 0 0 -4.0296 0.8531 -6.7467 H 0 0 0 0 0 0 -1.9427 1.0194 -0.1843 H 0 0 0 0 0 0 -1.5686 2.9552 -1.7231 H 0 0 0 0 0 0 -0.6819 1.7931 -2.7065 H 0 0 0 0 0 0 1.8363 3.1520 -1.7499 H 0 0 0 0 0 0 0.4896 4.2119 -1.3115 H 0 0 0 0 0 0 2.4529 2.8848 0.5896 H 0 0 0 0 0 0 2.0487 4.6044 0.5113 H 0 0 0 0 0 0 0.7470 2.9669 2.2736 H 0 0 0 0 0 0 -0.1577 4.2061 1.4010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00691913 > 22_R_27_21_24_23 > -2.75348 > 6.67505e-05 > 1 > 20_R_17_21_40 > 22_R_27_21_24_23 > 20_R_17_21_40 > 22_R_27_21_24_23 > ZINC00691913-249 $$$$ ZINC00691915 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.6495 2.8654 -2.2766 C 0 0 0 0 0 0 6.2641 2.4244 -1.0883 C 0 0 0 0 0 0 5.9953 1.1353 -0.5903 C 0 0 0 0 0 0 5.1118 0.2853 -1.2820 C 0 0 0 0 0 0 4.4955 0.7233 -2.4704 C 0 0 0 0 0 0 4.7583 2.0175 -2.9704 C 0 0 0 0 0 0 4.0815 2.4958 -4.2510 C 0 0 0 0 0 0 2.6593 3.0260 -4.0189 C 0 0 0 0 0 0 1.8769 3.0649 -4.9657 O 0 0 0 0 0 0 2.3445 3.4148 -2.7702 N 0 0 0 0 0 0 1.1113 3.9265 -2.2942 C 0 0 0 0 0 0 0.7590 3.6524 -0.9548 C 0 0 0 0 0 0 -0.4602 4.1255 -0.4309 C 0 0 0 0 0 0 -1.3210 4.8867 -1.2448 C 0 0 0 0 0 0 -0.9610 5.2022 -2.5678 C 0 0 0 0 0 0 0.2553 4.7234 -3.0931 C 0 0 0 0 0 0 -2.9035 5.4339 -0.6054 S 0 0 0 0 0 0 -2.9404 5.1976 0.8455 O 0 0 0 0 0 0 -3.2029 6.7572 -1.1685 O 0 0 0 0 0 0 -4.0006 4.3332 -1.3225 N 0 0 2 0 0 0 -3.9201 2.9274 -0.9359 C 0 0 0 0 0 0 -3.7473 2.0766 -2.2019 C 0 0 2 0 0 0 -4.6947 2.0125 -2.7398 H 0 0 0 0 0 0 -3.1998 0.6687 -1.9342 C 0 0 0 0 0 0 -1.7827 0.7289 -2.4739 C 0 0 0 0 0 0 -1.9180 1.7409 -3.6008 C 0 0 0 0 0 0 -2.7883 2.7155 -3.0453 O 0 0 0 0 0 0 6.7454 0.5991 0.8665 Cl 0 0 0 0 0 0 5.8682 3.8561 -2.6504 H 0 0 0 0 0 0 6.9464 3.0725 -0.5573 H 0 0 0 0 0 0 4.9105 -0.7049 -0.8994 H 0 0 0 0 0 0 3.8201 0.0614 -2.9946 H 0 0 0 0 0 0 4.0387 1.6739 -4.9669 H 0 0 0 0 0 0 4.6744 3.2823 -4.7188 H 0 0 0 0 0 0 3.0545 3.2199 -2.0791 H 0 0 0 0 0 0 1.4081 3.0613 -0.3249 H 0 0 0 0 0 0 -0.7463 3.9014 0.5864 H 0 0 0 0 0 0 -1.6290 5.7938 -3.1765 H 0 0 0 0 0 0 0.5125 4.9683 -4.1138 H 0 0 0 0 0 0 -3.9237 4.4163 -2.3366 H 0 0 0 0 0 0 -3.0766 2.7794 -0.2605 H 0 0 0 0 0 0 -4.8184 2.6450 -0.3863 H 0 0 0 0 0 0 -3.2373 0.3793 -0.8834 H 0 0 0 0 0 0 -3.7794 -0.0627 -2.4991 H 0 0 0 0 0 0 -1.1028 1.1142 -1.7129 H 0 0 0 0 0 0 -1.4081 -0.2375 -2.8123 H 0 0 0 0 0 0 -0.9626 2.1718 -3.9022 H 0 0 0 0 0 0 -2.3846 1.2899 -4.4780 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00691915 > 22_S_27_21_24_23 > -5.81033 > 0.000119967 > 1 > 20_S_17_21_40 > 22_S_27_21_24_23 > 20_S_17_21_40 > 22_S_27_21_24_23 > ZINC00691915-250 $$$$ ZINC00692081 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.5318 2.2713 -2.4960 C 0 0 0 0 0 0 1.7556 3.0380 -1.1852 C 0 0 0 0 0 0 1.5211 2.1773 0.0689 C 0 0 1 0 0 0 2.1571 1.2917 0.0069 H 0 0 0 0 0 0 1.8807 2.9283 1.3583 C 0 0 0 0 0 0 0.1175 1.7594 0.1289 N 0 0 2 0 0 0 -0.2656 0.0858 0.1061 S 0 0 0 0 0 0 -1.7308 -0.0064 0.0704 O 0 0 0 0 0 0 0.5571 -0.5364 -0.9416 O 0 0 0 0 0 0 0.3132 -0.4736 1.7056 C 0 0 0 0 0 0 1.2684 -1.5036 1.7911 C 0 0 0 0 0 0 1.7346 -1.9187 3.0545 C 0 0 0 0 0 0 1.2608 -1.2978 4.2318 C 0 0 0 0 0 0 0.2912 -0.2687 4.1326 C 0 0 0 0 0 0 -0.1779 0.1442 2.8698 C 0 0 0 0 0 0 1.7645 -1.7802 5.4684 N 0 0 0 0 0 0 1.7910 -1.1758 6.6699 C 0 0 0 0 0 0 1.4166 -0.0237 6.8728 O 0 0 0 0 0 0 2.3824 -1.9866 7.8247 C 0 0 0 0 0 0 1.5715 -3.2531 8.0796 C 0 0 0 0 0 0 0.4883 -3.2057 8.9850 C 0 0 0 0 0 0 -0.2799 -4.3572 9.2384 C 0 0 0 0 0 0 0.0268 -5.5680 8.5902 C 0 0 0 0 0 0 1.1041 -5.6235 7.6860 C 0 0 0 0 0 0 1.8760 -4.4737 7.4279 C 0 0 0 0 0 0 3.1761 -4.5882 6.2937 Cl 0 0 0 0 0 0 0.1800 -2.0513 9.6202 F 0 0 0 0 0 0 2.1703 1.3887 -2.5489 H 0 0 0 0 0 0 0.4997 1.9350 -2.5975 H 0 0 0 0 0 0 1.7597 2.8980 -3.3582 H 0 0 0 0 0 0 1.1181 3.9231 -1.1623 H 0 0 0 0 0 0 2.7819 3.4084 -1.1758 H 0 0 0 0 0 0 2.9245 3.2435 1.3510 H 0 0 0 0 0 0 1.2662 3.8201 1.4870 H 0 0 0 0 0 0 1.7393 2.2989 2.2374 H 0 0 0 0 0 0 -0.4535 2.2287 -0.5712 H 0 0 0 0 0 0 1.6368 -1.9679 0.8879 H 0 0 0 0 0 0 2.4664 -2.7120 3.1078 H 0 0 0 0 0 0 -0.1116 0.2136 5.0113 H 0 0 0 0 0 0 -0.9112 0.9327 2.7823 H 0 0 0 0 0 0 2.1984 -2.6914 5.4416 H 0 0 0 0 0 0 3.4263 -2.2190 7.6173 H 0 0 0 0 0 0 2.3891 -1.3697 8.7244 H 0 0 0 0 0 0 -1.1056 -4.3050 9.9334 H 0 0 0 0 0 0 -0.5642 -6.4512 8.7855 H 0 0 0 0 0 0 1.3390 -6.5521 7.1855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC00692081 > 3_R_6_2_5_4 > -23.5265 > 0.000107916 > 1 > 3_R_6_2_5_4 > 6_R_7_3_36 > 3_R_6_2_5_4 > 6_R_7_3_36 > ZINC00692081-251 $$$$ ZINC00692094 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.0025 3.2030 -2.1534 C 0 0 0 0 0 0 -1.2609 2.9856 -1.2937 C 0 0 0 0 0 0 -2.5104 3.2455 -2.1529 C 0 0 0 0 0 0 -1.2709 3.9483 -0.0914 C 0 0 0 0 0 0 -1.3166 1.5775 -0.8587 N 0 0 1 0 0 0 -0.3688 0.8616 0.3983 S 0 0 0 0 0 0 -0.5547 -0.5899 0.2707 O 0 0 0 0 0 0 0.9745 1.4583 0.3687 O 0 0 0 0 0 0 -1.2110 1.3750 1.8942 C 0 0 0 0 0 0 -0.5080 2.0742 2.8932 C 0 0 0 0 0 0 -1.1837 2.5004 4.0539 C 0 0 0 0 0 0 -2.5629 2.2407 4.2145 C 0 0 0 0 0 0 -3.2563 1.5221 3.2087 C 0 0 0 0 0 0 -2.5809 1.0940 2.0487 C 0 0 0 0 0 0 -3.1731 2.6870 5.4162 N 0 0 0 0 0 0 -4.4733 2.9151 5.6747 C 0 0 0 0 0 0 -5.3701 2.8234 4.8402 O 0 0 0 0 0 0 -4.8141 3.3684 7.0957 C 0 0 0 0 0 0 -4.4240 2.3075 8.1199 C 0 0 0 0 0 0 -5.3622 1.3112 8.4696 C 0 0 0 0 0 0 -5.0303 0.3180 9.4096 C 0 0 0 0 0 0 -3.7577 0.3105 10.0102 C 0 0 0 0 0 0 -2.8167 1.2992 9.6665 C 0 0 0 0 0 0 -3.1432 2.2954 8.7255 C 0 0 0 0 0 0 -1.9457 3.4753 8.3211 Cl 0 0 0 0 0 0 -6.5917 1.3035 7.9044 F 0 0 0 0 0 0 0.0363 2.5028 -2.9887 H 0 0 0 0 0 0 0.0249 4.2107 -2.5693 H 0 0 0 0 0 0 0.9141 3.0719 -1.5786 H 0 0 0 0 0 0 -3.4294 3.0976 -1.5841 H 0 0 0 0 0 0 -2.5255 4.2690 -2.5303 H 0 0 0 0 0 0 -2.5464 2.5828 -3.0189 H 0 0 0 0 0 0 -0.3734 3.8443 0.5187 H 0 0 0 0 0 0 -1.3031 4.9868 -0.4232 H 0 0 0 0 0 0 -2.1377 3.7888 0.5508 H 0 0 0 0 0 0 -2.1989 1.0930 -1.0072 H 0 0 0 0 0 0 0.5441 2.2815 2.7601 H 0 0 0 0 0 0 -0.6328 3.0366 4.8133 H 0 0 0 0 0 0 -4.3045 1.2813 3.3103 H 0 0 0 0 0 0 -3.1042 0.5457 1.2799 H 0 0 0 0 0 0 -2.5443 2.9011 6.1766 H 0 0 0 0 0 0 -4.3292 4.3209 7.3067 H 0 0 0 0 0 0 -5.8860 3.5610 7.1593 H 0 0 0 0 0 0 -5.7586 -0.4377 9.6667 H 0 0 0 0 0 0 -3.5042 -0.4529 10.7316 H 0 0 0 0 0 0 -1.8379 1.2929 10.1249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 M END > ZINC00692094 > -17.8577 > 9.94386e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00692094-252 $$$$ ZINC00692656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.8314 0.2925 -1.4932 C 0 0 0 0 0 0 4.5618 -0.1009 -2.8186 C 0 0 0 0 0 0 4.6675 0.8321 -3.8675 C 0 0 0 0 0 0 5.0434 2.1602 -3.5907 C 0 0 0 0 0 0 5.3133 2.5569 -2.2663 C 0 0 0 0 0 0 5.2045 1.6249 -1.2110 C 0 0 0 0 0 0 5.4856 2.0553 0.2259 C 0 0 0 0 0 0 4.2313 2.5081 0.9897 C 0 0 0 0 0 0 4.3360 2.7645 2.1862 O 0 0 0 0 0 0 3.0831 2.5897 0.2919 N 0 0 0 0 0 0 1.7780 2.9603 0.7131 C 0 0 0 0 0 0 1.5062 3.6543 1.9324 C 0 0 0 0 0 0 0.1840 4.0093 2.2946 C 0 0 0 0 0 0 -0.8381 3.6555 1.4012 C 0 0 0 0 0 0 -0.5833 2.9988 0.2264 C 0 0 0 0 0 0 0.7136 2.6322 -0.1644 C 0 0 0 0 0 0 -1.8825 2.7955 -0.4584 C 0 0 0 0 0 0 -2.0236 2.2555 -1.5553 O 0 0 0 0 0 0 -2.8262 3.3426 0.3463 N 0 0 0 0 0 0 -2.3036 3.8738 1.4770 C 0 0 0 0 0 0 -2.8954 4.4345 2.3991 O 0 0 0 0 0 0 -4.2614 3.2949 0.0658 C 0 0 0 0 0 0 -4.9423 2.2251 0.9325 C 0 0 1 0 0 0 -4.8605 2.4733 1.9929 H 0 0 0 0 0 0 -6.4041 1.9630 0.5799 C 0 0 0 0 0 0 -6.6161 0.5092 0.9816 C 0 0 0 0 0 0 -5.2057 -0.0188 1.2580 C 0 0 0 0 0 0 -4.3384 0.9631 0.7106 O 0 0 0 0 0 0 4.3359 0.3493 -5.4891 Cl 0 0 0 0 0 0 4.7487 -0.4335 -0.6961 H 0 0 0 0 0 0 4.2756 -1.1202 -3.0344 H 0 0 0 0 0 0 5.1265 2.8731 -4.3983 H 0 0 0 0 0 0 5.6033 3.5793 -2.0670 H 0 0 0 0 0 0 6.2096 2.8707 0.2335 H 0 0 0 0 0 0 5.9458 1.2302 0.7709 H 0 0 0 0 0 0 3.1708 2.2873 -0.6677 H 0 0 0 0 0 0 2.3010 3.9322 2.6083 H 0 0 0 0 0 0 -0.0324 4.5308 3.2164 H 0 0 0 0 0 0 0.8724 2.1137 -1.0998 H 0 0 0 0 0 0 -4.7054 4.2724 0.2601 H 0 0 0 0 0 0 -4.4317 3.0852 -0.9918 H 0 0 0 0 0 0 -7.0835 2.6487 1.0871 H 0 0 0 0 0 0 -6.5613 2.0680 -0.4945 H 0 0 0 0 0 0 -7.0940 -0.0460 0.1737 H 0 0 0 0 0 0 -7.2445 0.4184 1.8681 H 0 0 0 0 0 0 -5.0272 -0.9977 0.8122 H 0 0 0 0 0 0 -5.0274 -0.0964 2.3318 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00692656 > 23_R_28_22_25_24 > 26.0627 > 0.000151377 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC00692656-253 $$$$ ZINC00692659 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.6234 -0.9838 -0.8039 C 0 0 0 0 0 0 4.7654 -1.7242 -0.4407 C 0 0 0 0 0 0 4.6354 -2.8776 0.3560 C 0 0 0 0 0 0 3.3618 -3.2909 0.7907 C 0 0 0 0 0 0 2.2180 -2.5525 0.4294 C 0 0 0 0 0 0 2.3438 -1.3976 -0.3734 C 0 0 0 0 0 0 1.1040 -0.6038 -0.7756 C 0 0 0 0 0 0 0.4304 -1.1216 -2.0561 C 0 0 0 0 0 0 -0.6435 -0.6297 -2.3918 O 0 0 0 0 0 0 1.0656 -2.0968 -2.7326 N 0 0 0 0 0 0 0.6981 -2.7770 -3.9245 C 0 0 0 0 0 0 -0.3048 -2.3080 -4.8280 C 0 0 0 0 0 0 -0.6200 -3.0233 -6.0089 C 0 0 0 0 0 0 0.0994 -4.2033 -6.2508 C 0 0 0 0 0 0 1.0689 -4.6525 -5.3937 C 0 0 0 0 0 0 1.4073 -3.9701 -4.2152 C 0 0 0 0 0 0 1.6128 -5.9077 -5.9632 C 0 0 0 0 0 0 2.5042 -6.5894 -5.4573 O 0 0 0 0 0 0 0.9442 -6.1248 -7.1202 N 0 0 0 0 0 0 0.0180 -5.1684 -7.3759 C 0 0 0 0 0 0 -0.7357 -5.0679 -8.3439 O 0 0 0 0 0 0 1.1439 -7.3078 -7.9578 C 0 0 0 0 0 0 0.4850 -8.5387 -7.3166 C 0 0 2 0 0 0 0.9647 -8.7795 -6.3662 H 0 0 0 0 0 0 0.4923 -9.7835 -8.2023 C 0 0 0 0 0 0 -0.7545 -10.5017 -7.7357 C 0 0 0 0 0 0 -1.7081 -9.3354 -7.5041 C 0 0 0 0 0 0 -0.8872 -8.2665 -7.0442 O 0 0 0 0 0 0 6.0343 -3.7837 0.7972 Cl 0 0 0 0 0 0 3.7367 -0.0984 -1.4141 H 0 0 0 0 0 0 5.7446 -1.4078 -0.7699 H 0 0 0 0 0 0 3.2653 -4.1749 1.4044 H 0 0 0 0 0 0 1.2451 -2.8787 0.7707 H 0 0 0 0 0 0 0.3753 -0.6290 0.0355 H 0 0 0 0 0 0 1.3662 0.4446 -0.9212 H 0 0 0 0 0 0 1.9096 -2.4177 -2.2804 H 0 0 0 0 0 0 -0.8463 -1.3932 -4.6394 H 0 0 0 0 0 0 -1.3793 -2.6793 -6.6971 H 0 0 0 0 0 0 2.1778 -4.3591 -3.5642 H 0 0 0 0 0 0 0.7290 -7.1369 -8.9528 H 0 0 0 0 0 0 2.2116 -7.4838 -8.0971 H 0 0 0 0 0 0 0.3891 -9.5123 -9.2540 H 0 0 0 0 0 0 1.3991 -10.3787 -8.0904 H 0 0 0 0 0 0 -0.5621 -11.0216 -6.7962 H 0 0 0 0 0 0 -1.1334 -11.2247 -8.4585 H 0 0 0 0 0 0 -2.4970 -9.5719 -6.7896 H 0 0 0 0 0 0 -2.1780 -9.0346 -8.4416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00692659 > 23_S_28_22_25_24 > 26.0013 > 0.000130984 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC00692659-254 $$$$ ZINC00692815 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.3783 2.5261 -2.8669 C 0 0 0 0 0 0 -6.9402 2.2531 -1.4202 C 0 0 0 0 0 0 -7.5408 0.9279 -0.9220 C 0 0 0 0 0 0 -5.4034 2.2833 -1.3035 C 0 0 0 0 0 0 -4.8866 2.2714 0.1493 C 0 0 0 0 0 0 -3.4249 2.3708 0.2071 N 0 0 0 0 0 0 -2.5953 1.2979 0.1858 C 0 0 0 0 0 0 -2.8899 0.1050 0.1175 O 0 0 0 0 0 0 -1.2140 1.8344 0.2580 C 0 0 0 0 0 0 0.0207 1.1672 0.2780 C 0 0 0 0 0 0 1.1837 1.9715 0.3603 C 0 0 0 0 0 0 1.0961 3.3960 0.4100 C 0 0 0 0 0 0 -0.1762 4.0266 0.4012 C 0 0 0 0 0 0 -1.3088 3.2002 0.3184 C 0 0 0 0 0 0 -2.7516 3.5461 0.2849 C 0 0 0 0 0 0 -3.2111 4.6868 0.3163 O 0 0 0 0 0 0 2.3343 4.2414 0.5158 C 0 0 0 0 0 0 2.3064 5.3095 1.1229 O 0 0 0 0 0 0 3.3933 3.7665 -0.1550 N 0 0 0 0 0 0 4.7170 4.2632 -0.2644 C 0 0 0 0 0 0 5.1913 5.4563 0.3329 C 0 0 0 0 0 0 6.5317 5.8492 0.1517 C 0 0 0 0 0 0 7.4024 5.0587 -0.6219 C 0 0 0 0 0 0 6.9363 3.8711 -1.2172 C 0 0 0 0 0 0 5.5962 3.4759 -1.0371 C 0 0 0 0 0 0 5.1337 2.3227 -1.6084 O 0 0 0 0 0 0 7.1120 7.3017 0.8778 Cl 0 0 0 0 0 0 -7.0073 1.7586 -3.5471 H 0 0 0 0 0 0 -8.4653 2.5480 -2.9528 H 0 0 0 0 0 0 -7.0064 3.4892 -3.2181 H 0 0 0 0 0 0 -7.3435 3.0584 -0.8037 H 0 0 0 0 0 0 -8.6238 0.9160 -1.0491 H 0 0 0 0 0 0 -7.1351 0.0761 -1.4690 H 0 0 0 0 0 0 -7.3454 0.7665 0.1378 H 0 0 0 0 0 0 -5.0339 3.1856 -1.7941 H 0 0 0 0 0 0 -4.9791 1.4433 -1.8562 H 0 0 0 0 0 0 -5.2011 1.3598 0.6592 H 0 0 0 0 0 0 -5.3324 3.0960 0.7089 H 0 0 0 0 0 0 0.0722 0.0877 0.2408 H 0 0 0 0 0 0 2.1468 1.4819 0.3985 H 0 0 0 0 0 0 -0.2752 5.1029 0.4571 H 0 0 0 0 0 0 3.2523 2.9059 -0.6637 H 0 0 0 0 0 0 4.5533 6.0876 0.9317 H 0 0 0 0 0 0 8.4290 5.3670 -0.7561 H 0 0 0 0 0 0 7.6165 3.2748 -1.8070 H 0 0 0 0 0 0 5.7868 1.8705 -2.1218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 M END > ZINC00692815 > 20.2723 > 8.82008e-05 > 1 > ZINC00692815-255 $$$$ ZINC00692896 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1635 1.5790 -2.0642 C 0 0 0 0 0 0 -1.4474 0.7432 -0.9513 O 0 0 0 0 0 0 -0.6584 -0.3732 -0.7549 C 0 0 0 0 0 0 0.4206 -0.7351 -1.5971 C 0 0 0 0 0 0 1.1812 -1.8892 -1.3344 C 0 0 0 0 0 0 0.8772 -2.7081 -0.2227 C 0 0 0 0 0 0 -0.1960 -2.3472 0.6173 C 0 0 0 0 0 0 -0.9640 -1.1863 0.3581 C 0 0 0 0 0 0 -2.0590 -0.7573 1.1551 N 0 0 0 0 0 0 -2.5950 -1.2764 2.2691 C 0 0 0 0 0 0 -2.2026 -2.2938 2.8393 O 0 0 0 0 0 0 -3.7439 -0.5174 2.8020 C 0 0 0 0 0 0 -4.5261 -0.7439 3.9015 C 0 0 0 0 0 0 -5.4894 0.3030 3.9417 C 0 0 0 0 0 0 -5.2266 1.0964 2.8614 C 0 0 0 0 0 0 -4.1670 0.6120 2.1562 O 0 0 0 0 0 0 1.5911 -3.8894 0.1202 N 0 0 0 0 0 0 2.6147 -4.5086 -0.4925 C 0 0 0 0 0 0 3.1486 -4.1299 -1.5326 O 0 0 0 0 0 0 3.1241 -5.7814 0.1889 C 0 0 0 0 0 0 2.3578 -6.0384 1.3664 O 0 0 0 0 0 0 2.6700 -7.1490 2.1175 C 0 0 0 0 0 0 3.7084 -8.0611 1.8011 C 0 0 0 0 0 0 3.9556 -9.1727 2.6308 C 0 0 0 0 0 0 3.1731 -9.3860 3.7805 C 0 0 0 0 0 0 2.1410 -8.4858 4.1013 C 0 0 0 0 0 0 1.8935 -7.3745 3.2723 C 0 0 0 0 0 0 3.4788 -10.7475 4.7933 Cl 0 0 0 0 0 0 -1.8697 2.4091 -2.0802 H 0 0 0 0 0 0 -0.1601 2.0020 -1.9998 H 0 0 0 0 0 0 -1.2694 1.0390 -3.0061 H 0 0 0 0 0 0 0.6911 -0.1435 -2.4575 H 0 0 0 0 0 0 1.9943 -2.1193 -2.0054 H 0 0 0 0 0 0 -0.4180 -2.9793 1.4622 H 0 0 0 0 0 0 -2.5088 0.0866 0.8285 H 0 0 0 0 0 0 -4.4076 -1.5703 4.5879 H 0 0 0 0 0 0 -6.2743 0.4555 4.6686 H 0 0 0 0 0 0 -5.6728 1.9985 2.4667 H 0 0 0 0 0 0 1.2930 -4.3686 0.9589 H 0 0 0 0 0 0 3.0379 -6.6097 -0.5160 H 0 0 0 0 0 0 4.1777 -5.6434 0.4366 H 0 0 0 0 0 0 4.3313 -7.9338 0.9290 H 0 0 0 0 0 0 4.7476 -9.8651 2.3862 H 0 0 0 0 0 0 1.5396 -8.6483 4.9835 H 0 0 0 0 0 0 1.0989 -6.6880 3.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00692896 > 6.63194 > 6.4292e-05 > 1 > ZINC00692896-256 $$$$ ZINC00693063 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4062 -2.6575 -0.3270 C 0 0 0 0 0 0 6.3475 -1.1572 -0.1263 C 0 0 0 0 0 0 7.4997 -0.4487 0.2673 C 0 0 0 0 0 0 7.4450 0.9457 0.4490 C 0 0 0 0 0 0 6.2338 1.6447 0.2424 C 0 0 0 0 0 0 5.0760 0.9363 -0.1576 C 0 0 0 0 0 0 5.1383 -0.4649 -0.3366 C 0 0 0 0 0 0 3.8591 1.6558 -0.2927 N 0 0 0 0 0 0 2.8772 1.4650 -1.1868 C 0 0 0 0 0 0 2.8701 0.5790 -2.0386 O 0 0 0 0 0 0 1.7633 2.4673 -1.0834 C 0 0 0 0 0 0 2.0863 3.8439 -1.0773 C 0 0 0 0 0 0 1.0767 4.8164 -1.0019 C 0 0 0 0 0 0 -0.2697 4.4234 -0.9363 C 0 0 0 0 0 0 -0.6055 3.0566 -0.9468 C 0 0 0 0 0 0 0.4034 2.0611 -1.0216 C 0 0 0 0 0 0 0.1210 0.7108 -1.0027 O 0 0 0 0 0 0 -1.2297 0.2928 -1.1342 C 0 0 0 0 0 0 1.5394 6.6607 -0.9869 Br 0 0 0 0 0 0 6.1494 3.0578 0.3484 N 0 0 0 0 0 0 6.8013 3.8859 1.1742 C 0 0 0 0 0 0 7.6612 3.5427 1.9830 O 0 0 0 0 0 0 6.3871 5.2967 1.0496 C 0 0 0 0 0 0 6.8523 6.4228 1.6712 C 0 0 0 0 0 0 6.0771 7.5104 1.1791 C 0 0 0 0 0 0 5.1901 6.9706 0.2916 C 0 0 0 0 0 0 5.3634 5.6225 0.2003 O 0 0 0 0 0 0 6.5972 -2.8887 -1.3752 H 0 0 0 0 0 0 7.1994 -3.1035 0.2738 H 0 0 0 0 0 0 5.4638 -3.1244 -0.0392 H 0 0 0 0 0 0 8.4335 -0.9688 0.4268 H 0 0 0 0 0 0 8.3461 1.4686 0.7356 H 0 0 0 0 0 0 4.2566 -1.0187 -0.6273 H 0 0 0 0 0 0 3.7307 2.4298 0.3371 H 0 0 0 0 0 0 3.1138 4.1683 -1.1491 H 0 0 0 0 0 0 -1.0456 5.1724 -0.8776 H 0 0 0 0 0 0 -1.6514 2.7978 -0.8882 H 0 0 0 0 0 0 -1.8227 0.5830 -0.2661 H 0 0 0 0 0 0 -1.6875 0.6952 -2.0389 H 0 0 0 0 0 0 -1.2622 -0.7944 -1.2052 H 0 0 0 0 0 0 5.4717 3.5166 -0.2380 H 0 0 0 0 0 0 7.6556 6.4470 2.3940 H 0 0 0 0 0 0 6.1574 8.5555 1.4425 H 0 0 0 0 0 0 4.4064 7.3837 -0.3290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00693063 > 6.40743 > 6.48427e-05 > 1 > ZINC00693063-257 $$$$ ZINC00693065 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4102 -2.6644 -0.3188 C 0 0 0 0 0 0 6.3509 -1.1638 -0.1204 C 0 0 0 0 0 0 7.5038 -0.4540 0.2692 C 0 0 0 0 0 0 7.4489 0.9408 0.4486 C 0 0 0 0 0 0 6.2367 1.6386 0.2435 C 0 0 0 0 0 0 5.0784 0.9286 -0.1521 C 0 0 0 0 0 0 5.1408 -0.4727 -0.3290 C 0 0 0 0 0 0 3.8611 1.6475 -0.2858 N 0 0 0 0 0 0 2.8815 1.4610 -1.1832 C 0 0 0 0 0 0 2.8722 0.5734 -2.0334 O 0 0 0 0 0 0 1.7731 2.4699 -1.0834 C 0 0 0 0 0 0 2.1046 3.8446 -1.0762 C 0 0 0 0 0 0 1.1009 4.8238 -1.0024 C 0 0 0 0 0 0 -0.2480 4.4384 -0.9403 C 0 0 0 0 0 0 -0.5920 3.0737 -0.9526 C 0 0 0 0 0 0 0.4108 2.0719 -1.0253 C 0 0 0 0 0 0 0.1200 0.7233 -1.0078 O 0 0 0 0 0 0 -1.2330 0.3139 -1.1433 C 0 0 0 0 0 0 1.5300 6.4937 -0.9875 Cl 0 0 0 0 0 0 6.1497 3.0517 0.3467 N 0 0 0 0 0 0 6.8073 3.8861 1.1615 C 0 0 0 0 0 0 7.6825 3.5518 1.9575 O 0 0 0 0 0 0 6.3790 5.2930 1.0397 C 0 0 0 0 0 0 6.8455 6.4256 1.6482 C 0 0 0 0 0 0 6.0507 7.5041 1.1673 C 0 0 0 0 0 0 5.1517 6.9528 0.2990 C 0 0 0 0 0 0 5.3365 5.6063 0.2088 O 0 0 0 0 0 0 6.6006 -2.8972 -1.3668 H 0 0 0 0 0 0 7.2039 -3.1091 0.2822 H 0 0 0 0 0 0 5.4681 -3.1313 -0.0296 H 0 0 0 0 0 0 8.4382 -0.9733 0.4272 H 0 0 0 0 0 0 8.3505 1.4646 0.7317 H 0 0 0 0 0 0 4.2585 -1.0269 -0.6171 H 0 0 0 0 0 0 3.7323 2.4215 0.3438 H 0 0 0 0 0 0 3.1347 4.1616 -1.1456 H 0 0 0 0 0 0 -1.0206 5.1912 -0.8831 H 0 0 0 0 0 0 -1.6396 2.8213 -0.8966 H 0 0 0 0 0 0 -1.8265 0.6074 -0.2768 H 0 0 0 0 0 0 -1.6856 0.7198 -2.0491 H 0 0 0 0 0 0 -1.2721 -0.7729 -1.2152 H 0 0 0 0 0 0 5.4615 3.5058 -0.2310 H 0 0 0 0 0 0 7.6621 6.4599 2.3556 H 0 0 0 0 0 0 6.1263 8.5508 1.4256 H 0 0 0 0 0 0 4.3519 7.3557 -0.3075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00693065 > 7.19258 > 0.000108565 > 1 > ZINC00693065-258 $$$$ ZINC00694050 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0922 6.3109 -2.1989 C 0 0 0 0 0 0 -0.2469 6.3685 -0.7855 N 0 0 0 0 0 0 -0.1932 5.3934 0.1502 C 0 0 0 0 0 0 -0.5511 5.8243 1.3641 N 0 0 0 0 0 0 -0.8812 7.1504 1.2167 N 0 0 0 0 0 0 -0.6869 7.4235 -0.0727 C 0 0 0 0 0 0 -0.9701 8.9994 -0.8154 S 0 0 0 0 0 0 -1.4222 9.9494 0.6804 C 0 0 0 0 0 0 -1.7314 11.4268 0.4356 C 0 0 0 0 0 0 -1.8936 12.1665 1.4022 O 0 0 0 0 0 0 -1.7984 11.8217 -0.8482 N 0 0 0 0 0 0 -2.0626 13.1044 -1.4006 C 0 0 0 0 0 0 -1.7677 13.2902 -2.7672 C 0 0 0 0 0 0 -2.0130 14.5267 -3.3951 C 0 0 0 0 0 0 -2.5679 15.6047 -2.6635 C 0 0 0 0 0 0 -2.8703 15.4127 -1.3020 C 0 0 0 0 0 0 -2.6257 14.1779 -0.6715 C 0 0 0 0 0 0 -2.8411 16.8458 -3.1949 O 0 0 0 0 0 0 -2.5336 17.0723 -4.5624 C 0 0 0 0 0 0 0.2139 4.0127 -0.0902 C 0 0 0 0 0 0 -0.3517 3.2641 -1.1456 C 0 0 0 0 0 0 0.0589 1.9353 -1.3689 C 0 0 0 0 0 0 1.0319 1.3487 -0.5372 C 0 0 0 0 0 0 1.5916 2.0881 0.5232 C 0 0 0 0 0 0 1.1818 3.4171 0.7458 C 0 0 0 0 0 0 2.5134 1.5285 1.3172 N 0 0 0 0 0 0 -0.8086 6.1269 -2.7843 H 0 0 0 0 0 0 0.5397 7.2522 -2.5181 H 0 0 0 0 0 0 0.8140 5.5156 -2.3853 H 0 0 0 0 0 0 -2.2966 9.4941 1.1468 H 0 0 0 0 0 0 -0.6075 9.8880 1.4031 H 0 0 0 0 0 0 -1.5810 11.0864 -1.5048 H 0 0 0 0 0 0 -1.3437 12.4853 -3.3491 H 0 0 0 0 0 0 -1.7666 14.6225 -4.4410 H 0 0 0 0 0 0 -3.2982 16.2246 -0.7326 H 0 0 0 0 0 0 -2.8862 14.0811 0.3714 H 0 0 0 0 0 0 -2.7994 18.0960 -4.8257 H 0 0 0 0 0 0 -1.4675 16.9482 -4.7572 H 0 0 0 0 0 0 -3.1013 16.4067 -5.2140 H 0 0 0 0 0 0 -1.1062 3.7053 -1.7805 H 0 0 0 0 0 0 -0.3738 1.3627 -2.1762 H 0 0 0 0 0 0 1.3395 0.3291 -0.7196 H 0 0 0 0 0 0 1.6034 3.9941 1.5566 H 0 0 0 0 0 0 2.6831 0.5338 1.2797 H 0 0 0 0 0 0 2.7819 1.9808 2.1798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00694050 > -9.42762 > 0.000132489 > 1 > ZINC00694050-259 $$$$ ZINC00694057 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7169 6.4549 -1.3409 C 0 0 0 0 0 0 -0.0787 6.1946 -0.1512 N 0 0 0 0 0 0 -0.3640 5.0174 0.4502 C 0 0 0 0 0 0 -1.1023 5.1686 1.5547 N 0 0 0 0 0 0 -1.3366 6.5178 1.6753 N 0 0 0 0 0 0 -0.7136 7.0805 0.6405 C 0 0 0 0 0 0 -0.6945 8.8120 0.3032 S 0 0 0 0 0 0 -1.7523 9.3910 1.6774 C 0 0 0 0 0 0 -1.9877 10.9017 1.7201 C 0 0 0 0 0 0 -2.7519 11.3573 2.5668 O 0 0 0 0 0 0 -1.3270 11.6383 0.8121 N 0 0 0 0 0 0 -1.3119 13.0379 0.5742 C 0 0 0 0 0 0 -2.0428 13.9842 1.3323 C 0 0 0 0 0 0 -1.9637 15.3537 1.0210 C 0 0 0 0 0 0 -1.1568 15.7873 -0.0455 C 0 0 0 0 0 0 -0.4271 14.8517 -0.8025 C 0 0 0 0 0 0 -0.4983 13.4688 -0.4989 C 0 0 0 0 0 0 0.1882 12.4926 -1.1954 O 0 0 0 0 0 0 1.0155 12.8948 -2.2770 C 0 0 0 0 0 0 0.0724 3.7041 -0.0129 C 0 0 0 0 0 0 -0.1173 3.3097 -1.3555 C 0 0 0 0 0 0 0.3174 2.0416 -1.7880 C 0 0 0 0 0 0 0.9389 1.1620 -0.8809 C 0 0 0 0 0 0 1.1212 1.5470 0.4619 C 0 0 0 0 0 0 0.6876 2.8154 0.8939 C 0 0 0 0 0 0 1.7078 0.7084 1.3257 N 0 0 0 0 0 0 0.0631 6.5259 -2.2101 H 0 0 0 0 0 0 1.2658 7.3903 -1.2301 H 0 0 0 0 0 0 1.4420 5.6562 -1.4968 H 0 0 0 0 0 0 -2.7232 8.8984 1.6137 H 0 0 0 0 0 0 -1.3049 9.0922 2.6260 H 0 0 0 0 0 0 -0.7422 11.1073 0.1804 H 0 0 0 0 0 0 -2.6714 13.6884 2.1578 H 0 0 0 0 0 0 -2.5245 16.0701 1.6039 H 0 0 0 0 0 0 -1.0972 16.8396 -0.2831 H 0 0 0 0 0 0 0.1808 15.2231 -1.6125 H 0 0 0 0 0 0 1.4840 12.0149 -2.7177 H 0 0 0 0 0 0 0.4369 13.3866 -3.0602 H 0 0 0 0 0 0 1.8131 13.5600 -1.9433 H 0 0 0 0 0 0 -0.6030 3.9762 -2.0533 H 0 0 0 0 0 0 0.1720 1.7401 -2.8150 H 0 0 0 0 0 0 1.2692 0.1926 -1.2252 H 0 0 0 0 0 0 0.8213 3.1218 1.9218 H 0 0 0 0 0 0 1.8575 -0.2584 1.0759 H 0 0 0 0 0 0 1.6758 0.8988 2.3174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00694057 > -13.4982 > 8.0474e-05 > 1 > ZINC00694057-260 $$$$ ZINC00694065 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.1074 18.5896 -4.6616 C 0 0 0 0 0 0 -2.7061 17.1469 -4.3501 C 0 0 0 0 0 0 -2.9896 16.8902 -2.9826 O 0 0 0 0 0 0 -2.6971 15.6429 -2.4758 C 0 0 0 0 0 0 -2.9788 15.4264 -1.1136 C 0 0 0 0 0 0 -2.7142 14.1842 -0.5062 C 0 0 0 0 0 0 -2.1515 13.1277 -1.2600 C 0 0 0 0 0 0 -1.8769 13.3380 -2.6272 C 0 0 0 0 0 0 -2.1423 14.5819 -3.2320 C 0 0 0 0 0 0 -1.8672 11.8391 -0.7318 N 0 0 0 0 0 0 -1.7813 11.4237 0.5444 C 0 0 0 0 0 0 -1.9397 12.1455 1.5250 O 0 0 0 0 0 0 -1.4535 9.9459 0.7609 C 0 0 0 0 0 0 -1.0132 9.0247 -0.7562 S 0 0 0 0 0 0 -0.7037 7.4400 -0.0431 C 0 0 0 0 0 0 -0.8756 7.1446 1.2445 N 0 0 0 0 0 0 -0.5312 5.8194 1.3656 N 0 0 0 0 0 0 -0.1882 5.4113 0.1395 C 0 0 0 0 0 0 -0.2648 6.4007 -0.7794 N 0 0 0 0 0 0 0.0521 6.3685 -2.1986 C 0 0 0 0 0 0 0.2273 4.0384 -0.1292 C 0 0 0 0 0 0 -0.3480 3.3015 -1.1876 C 0 0 0 0 0 0 0.0709 1.9803 -1.4385 C 0 0 0 0 0 0 1.0619 1.3893 -0.6314 C 0 0 0 0 0 0 1.6314 2.1170 0.4320 C 0 0 0 0 0 0 1.2134 3.4384 0.6821 C 0 0 0 0 0 0 2.5705 1.5532 1.2025 N 0 0 0 0 0 0 -2.9078 18.8349 -5.7047 H 0 0 0 0 0 0 -4.1701 18.7468 -4.4765 H 0 0 0 0 0 0 -2.5520 19.2912 -4.0389 H 0 0 0 0 0 0 -1.6422 17.0106 -4.5508 H 0 0 0 0 0 0 -3.2669 16.4639 -4.9900 H 0 0 0 0 0 0 -3.4062 16.2253 -0.5257 H 0 0 0 0 0 0 -2.9592 14.0686 0.5385 H 0 0 0 0 0 0 -1.4534 12.5465 -3.2277 H 0 0 0 0 0 0 -1.9111 14.6964 -4.2794 H 0 0 0 0 0 0 -1.6502 11.1170 -1.4030 H 0 0 0 0 0 0 -2.3164 9.4740 1.2323 H 0 0 0 0 0 0 -0.6280 9.8815 1.4709 H 0 0 0 0 0 0 -0.8561 6.1855 -2.7726 H 0 0 0 0 0 0 0.4860 7.3189 -2.5099 H 0 0 0 0 0 0 0.7780 5.5830 -2.4091 H 0 0 0 0 0 0 -1.1161 3.7458 -1.8036 H 0 0 0 0 0 0 -0.3693 1.4166 -2.2480 H 0 0 0 0 0 0 1.3756 0.3757 -0.8349 H 0 0 0 0 0 0 1.6425 4.0063 1.4955 H 0 0 0 0 0 0 2.7483 0.5608 1.1466 H 0 0 0 0 0 0 2.8483 1.9942 2.0680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00694065 > -11.1352 > 0.000112117 > 1 > ZINC00694065-261 $$$$ ZINC00694072 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3309 17.6930 -3.2678 C 0 0 0 0 0 0 -3.5047 16.7084 -3.2929 C 0 0 0 0 0 0 -3.1575 15.3955 -2.6185 C 0 0 0 0 0 0 -3.3907 15.2237 -1.2395 C 0 0 0 0 0 0 -3.0645 14.0075 -0.6089 C 0 0 0 0 0 0 -2.4922 12.9472 -1.3526 C 0 0 0 0 0 0 -2.2674 13.1250 -2.7345 C 0 0 0 0 0 0 -2.5938 14.3414 -3.3640 C 0 0 0 0 0 0 -2.1463 11.6844 -0.7988 N 0 0 0 0 0 0 -2.0262 11.3000 0.4843 C 0 0 0 0 0 0 -2.2040 12.0330 1.4534 O 0 0 0 0 0 0 -1.6318 9.8423 0.7256 C 0 0 0 0 0 0 -1.1765 8.9080 -0.7791 S 0 0 0 0 0 0 -0.7866 7.3542 -0.0385 C 0 0 0 0 0 0 -0.9266 7.0786 1.2575 N 0 0 0 0 0 0 -0.5221 5.7727 1.4001 N 0 0 0 0 0 0 -0.1791 5.3544 0.1774 C 0 0 0 0 0 0 -0.3128 6.3200 -0.7601 N 0 0 0 0 0 0 -0.0154 6.2722 -2.1832 C 0 0 0 0 0 0 0.2928 3.9957 -0.0697 C 0 0 0 0 0 0 -0.2642 3.2124 -1.1043 C 0 0 0 0 0 0 0.2089 1.9059 -1.3347 C 0 0 0 0 0 0 1.2363 1.3759 -0.5307 C 0 0 0 0 0 0 1.7880 2.1498 0.5091 C 0 0 0 0 0 0 1.3157 3.4565 0.7387 C 0 0 0 0 0 0 2.7618 1.6439 1.2768 N 0 0 0 0 0 0 -2.5973 18.6309 -3.7551 H 0 0 0 0 0 0 -2.0326 17.9215 -2.2441 H 0 0 0 0 0 0 -1.4626 17.2828 -3.7841 H 0 0 0 0 0 0 -3.8077 16.5157 -4.3229 H 0 0 0 0 0 0 -4.3709 17.1494 -2.7978 H 0 0 0 0 0 0 -3.8213 16.0243 -0.6559 H 0 0 0 0 0 0 -3.2691 13.9138 0.4466 H 0 0 0 0 0 0 -1.8359 12.3308 -3.3258 H 0 0 0 0 0 0 -2.4078 14.4632 -4.4212 H 0 0 0 0 0 0 -1.9101 10.9577 -1.4582 H 0 0 0 0 0 0 -2.4660 9.3443 1.2210 H 0 0 0 0 0 0 -0.7931 9.8284 1.4228 H 0 0 0 0 0 0 -0.9230 6.0379 -2.7393 H 0 0 0 0 0 0 0.3717 7.2339 -2.5201 H 0 0 0 0 0 0 0.7412 5.5149 -2.3890 H 0 0 0 0 0 0 -1.0598 3.6098 -1.7177 H 0 0 0 0 0 0 -0.2173 1.3068 -2.1260 H 0 0 0 0 0 0 1.5915 0.3729 -0.7184 H 0 0 0 0 0 0 1.7307 4.0596 1.5339 H 0 0 0 0 0 0 2.9828 0.6594 1.2381 H 0 0 0 0 0 0 3.0325 2.1149 2.1286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694072 > -10.9534 > 0.000121521 > 1 > ZINC00694072-262 $$$$ ZINC00694083 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.8082 0.2726 -0.7826 C 0 0 0 0 0 0 2.3706 0.6133 -0.4491 C 0 0 0 0 0 0 1.9876 0.8343 0.8872 C 0 0 0 0 0 0 0.6519 1.1489 1.1981 C 0 0 0 0 0 0 -0.3199 1.2526 0.1738 C 0 0 0 0 0 0 0.0663 1.0179 -1.1695 C 0 0 0 0 0 0 1.4077 0.7023 -1.4727 C 0 0 0 0 0 0 -0.9445 1.1066 -2.3010 C 0 0 0 0 0 0 -1.6874 1.5484 0.4295 N 0 0 0 0 0 0 -2.2772 2.0904 1.5089 C 0 0 0 0 0 0 -1.6881 2.4362 2.5295 O 0 0 0 0 0 0 -3.7920 2.2823 1.4279 C 0 0 0 0 0 0 -4.5062 2.0490 -0.2397 S 0 0 0 0 0 0 -6.1967 2.3977 0.1278 C 0 0 0 0 0 0 -6.6739 2.6170 1.3522 N 0 0 0 0 0 0 -8.0208 2.8357 1.1867 N 0 0 0 0 0 0 -8.2575 2.7203 -0.1241 C 0 0 0 0 0 0 -7.1367 2.4607 -0.8351 N 0 0 0 0 0 0 -6.9713 2.2994 -2.2712 C 0 0 0 0 0 0 -9.5964 2.8755 -0.6836 C 0 0 0 0 0 0 -10.1262 1.9140 -1.5718 C 0 0 0 0 0 0 -11.4170 2.0837 -2.1093 C 0 0 0 0 0 0 -12.1843 3.2112 -1.7588 C 0 0 0 0 0 0 -11.6640 4.1679 -0.8652 C 0 0 0 0 0 0 -10.3729 3.9987 -0.3287 C 0 0 0 0 0 0 -12.3957 5.2377 -0.5282 N 0 0 0 0 0 0 4.0818 0.6588 -1.7649 H 0 0 0 0 0 0 4.4911 0.7045 -0.0504 H 0 0 0 0 0 0 3.9471 -0.8086 -0.7863 H 0 0 0 0 0 0 2.7137 0.7616 1.6838 H 0 0 0 0 0 0 0.3963 1.2989 2.2359 H 0 0 0 0 0 0 1.7029 0.5264 -2.4970 H 0 0 0 0 0 0 -1.4101 2.0925 -2.3200 H 0 0 0 0 0 0 -0.4724 0.9434 -3.2700 H 0 0 0 0 0 0 -1.7228 0.3533 -2.1770 H 0 0 0 0 0 0 -2.3222 1.3876 -0.3375 H 0 0 0 0 0 0 -4.2590 1.5837 2.1229 H 0 0 0 0 0 0 -4.0271 3.2875 1.7801 H 0 0 0 0 0 0 -7.0077 1.2406 -2.5273 H 0 0 0 0 0 0 -7.7592 2.8289 -2.8071 H 0 0 0 0 0 0 -6.0135 2.7113 -2.5892 H 0 0 0 0 0 0 -9.5464 1.0417 -1.8362 H 0 0 0 0 0 0 -11.8223 1.3480 -2.7886 H 0 0 0 0 0 0 -13.1725 3.3306 -2.1790 H 0 0 0 0 0 0 -9.9633 4.7256 0.3585 H 0 0 0 0 0 0 -13.3769 5.2795 -0.7628 H 0 0 0 0 0 0 -12.1095 5.8258 0.2419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694083 > -13.8592 > 0.000128123 > 1 > ZINC00694083-263 $$$$ ZINC00694095 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3259 11.7047 -1.3918 C 0 0 0 0 0 0 -2.5312 12.9784 -1.6263 C 0 0 0 0 0 0 -3.1330 14.0455 -2.3241 C 0 0 0 0 0 0 -2.4216 15.2372 -2.5479 C 0 0 0 0 0 0 -1.0999 15.3642 -2.0851 C 0 0 0 0 0 0 -0.4794 14.3052 -1.3905 C 0 0 0 0 0 0 -1.2074 13.1116 -1.1387 C 0 0 0 0 0 0 -0.6244 12.0052 -0.4725 N 0 0 0 0 0 0 -0.2478 11.9521 0.8146 C 0 0 0 0 0 0 -0.2268 12.9248 1.5650 O 0 0 0 0 0 0 0.2014 10.5891 1.3350 C 0 0 0 0 0 0 -0.5726 9.1752 0.4761 S 0 0 0 0 0 0 0.1464 7.8595 1.4056 C 0 0 0 0 0 0 1.1558 8.0059 2.2627 N 0 0 0 0 0 0 1.3992 6.7477 2.7598 N 0 0 0 0 0 0 0.5125 5.9379 2.1717 C 0 0 0 0 0 0 -0.2866 6.5887 1.2959 N 0 0 0 0 0 0 -1.3408 6.0639 0.4419 C 0 0 0 0 0 0 0.4569 4.5097 2.4663 C 0 0 0 0 0 0 -0.7674 3.8837 2.7879 C 0 0 0 0 0 0 -0.8047 2.5024 3.0611 C 0 0 0 0 0 0 0.3802 1.7428 3.0183 C 0 0 0 0 0 0 1.6055 2.3648 2.7081 C 0 0 0 0 0 0 1.6425 3.7457 2.4338 C 0 0 0 0 0 0 2.7331 1.6433 2.6722 N 0 0 0 0 0 0 0.9638 14.4782 -0.9467 C 0 0 0 0 0 0 -3.3883 11.4883 -0.3247 H 0 0 0 0 0 0 -4.3430 11.7927 -1.7740 H 0 0 0 0 0 0 -2.8503 10.8602 -1.8904 H 0 0 0 0 0 0 -4.1460 13.9586 -2.6889 H 0 0 0 0 0 0 -2.8881 16.0540 -3.0793 H 0 0 0 0 0 0 -0.5604 16.2814 -2.2712 H 0 0 0 0 0 0 -0.7020 11.1085 -0.9272 H 0 0 0 0 0 0 -0.0296 10.5307 2.3996 H 0 0 0 0 0 0 1.2858 10.5280 1.2388 H 0 0 0 0 0 0 -2.3052 6.1832 0.9356 H 0 0 0 0 0 0 -1.3577 6.5981 -0.5081 H 0 0 0 0 0 0 -1.1700 5.0082 0.2310 H 0 0 0 0 0 0 -1.6781 4.4631 2.8327 H 0 0 0 0 0 0 -1.7412 2.0236 3.3072 H 0 0 0 0 0 0 0.3382 0.6838 3.2284 H 0 0 0 0 0 0 2.5767 4.2342 2.1952 H 0 0 0 0 0 0 2.7476 0.7022 3.0380 H 0 0 0 0 0 0 3.6302 2.1066 2.6359 H 0 0 0 0 0 0 1.5305 13.5567 -1.0778 H 0 0 0 0 0 0 1.4630 15.2561 -1.5241 H 0 0 0 0 0 0 1.0020 14.7629 0.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694095 > -12.7351 > 6.15303e-05 > 1 > ZINC00694095-264 $$$$ ZINC00694129 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6513 0.1956 0.8911 C 0 0 0 0 0 0 0.2008 -0.1223 1.2694 C 0 0 0 0 0 0 -0.4121 0.9649 2.1303 C 0 0 0 0 0 0 -0.3030 0.9055 3.5336 C 0 0 0 0 0 0 -0.8701 1.9180 4.3310 C 0 0 0 0 0 0 -1.5569 2.9995 3.7391 C 0 0 0 0 0 0 -1.6539 3.0606 2.3279 C 0 0 0 0 0 0 -1.0862 2.0476 1.5313 C 0 0 0 0 0 0 -2.0874 3.9859 4.6145 N 0 0 0 0 0 0 -2.9737 4.9698 4.3804 C 0 0 0 0 0 0 -3.5089 5.1849 3.2962 O 0 0 0 0 0 0 -3.3281 5.8654 5.5682 C 0 0 0 0 0 0 -2.6705 5.3036 7.1793 S 0 0 0 0 0 0 -3.3295 6.5748 8.2111 C 0 0 0 0 0 0 -4.0104 7.6306 7.7676 N 0 0 0 0 0 0 -4.3247 8.3612 8.8886 N 0 0 0 0 0 0 -3.7996 7.6978 9.9238 C 0 0 0 0 0 0 -3.1772 6.5568 9.5496 N 0 0 0 0 0 0 -2.5180 5.5526 10.3701 C 0 0 0 0 0 0 -3.9201 8.1868 11.2956 C 0 0 0 0 0 0 -5.1788 8.5944 11.7862 C 0 0 0 0 0 0 -5.3113 9.0608 13.1087 C 0 0 0 0 0 0 -4.1823 9.1277 13.9482 C 0 0 0 0 0 0 -2.9214 8.7295 13.4627 C 0 0 0 0 0 0 -2.7908 8.2629 12.1400 C 0 0 0 0 0 0 -4.3070 9.5704 15.2050 N 0 0 0 0 0 0 1.7148 1.1288 0.3307 H 0 0 0 0 0 0 2.2759 0.2966 1.7791 H 0 0 0 0 0 0 2.0755 -0.5950 0.2721 H 0 0 0 0 0 0 -0.3999 -0.2486 0.3676 H 0 0 0 0 0 0 0.1541 -1.0731 1.8020 H 0 0 0 0 0 0 0.2178 0.0837 4.0032 H 0 0 0 0 0 0 -0.7747 1.8515 5.4048 H 0 0 0 0 0 0 -2.1525 3.8778 1.8292 H 0 0 0 0 0 0 -1.1691 2.1101 0.4560 H 0 0 0 0 0 0 -1.7974 3.9287 5.5795 H 0 0 0 0 0 0 -2.9574 6.8690 5.3569 H 0 0 0 0 0 0 -4.4150 5.9338 5.6297 H 0 0 0 0 0 0 -1.4489 5.7599 10.4142 H 0 0 0 0 0 0 -2.9296 5.5553 11.3794 H 0 0 0 0 0 0 -2.6720 4.5596 9.9475 H 0 0 0 0 0 0 -6.0460 8.5494 11.1428 H 0 0 0 0 0 0 -6.2841 9.3653 13.4664 H 0 0 0 0 0 0 -2.0475 8.7800 14.0956 H 0 0 0 0 0 0 -1.8185 7.9706 11.7728 H 0 0 0 0 0 0 -3.4918 9.7725 15.7654 H 0 0 0 0 0 0 -5.1681 9.9966 15.5164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694129 > -10.0735 > 0.000176857 > 1 > ZINC00694129-265 $$$$ ZINC00694131 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7114 0.2133 0.4872 C 0 0 0 0 0 0 2.3226 0.5709 -0.0000 C 0 0 0 0 0 0 2.1186 0.9495 -1.3403 C 0 0 0 0 0 0 0.8293 1.2852 -1.7928 C 0 0 0 0 0 0 -0.2745 1.2553 -0.9068 C 0 0 0 0 0 0 -0.0671 0.8666 0.4403 C 0 0 0 0 0 0 1.2288 0.5307 0.8859 C 0 0 0 0 0 0 -1.2233 0.8111 1.4252 C 0 0 0 0 0 0 -1.6023 1.5651 -1.3117 N 0 0 0 0 0 0 -2.0544 2.2284 -2.3897 C 0 0 0 0 0 0 -1.3418 2.7025 -3.2706 O 0 0 0 0 0 0 -3.5707 2.3910 -2.4965 C 0 0 0 0 0 0 -4.4885 2.0256 -0.9575 S 0 0 0 0 0 0 -6.1238 2.3849 -1.5149 C 0 0 0 0 0 0 -6.4483 2.6557 -2.7783 N 0 0 0 0 0 0 -7.8053 2.8745 -2.7690 N 0 0 0 0 0 0 -8.1966 2.7289 -1.4989 C 0 0 0 0 0 0 -7.1760 2.4015 -0.6738 N 0 0 0 0 0 0 -7.1951 2.1261 0.7545 C 0 0 0 0 0 0 -9.5901 2.9033 -1.0951 C 0 0 0 0 0 0 -10.6154 2.2576 -1.8182 C 0 0 0 0 0 0 -11.9624 2.4106 -1.4358 C 0 0 0 0 0 0 -12.2929 3.2167 -0.3290 C 0 0 0 0 0 0 -11.2751 3.8702 0.3928 C 0 0 0 0 0 0 -9.9285 3.7157 0.0092 C 0 0 0 0 0 0 -13.5724 3.3626 0.0354 N 0 0 0 0 0 0 4.3192 -0.1856 -0.3255 H 0 0 0 0 0 0 4.2087 1.0977 0.8858 H 0 0 0 0 0 0 3.6660 -0.5406 1.2735 H 0 0 0 0 0 0 2.9480 0.9835 -2.0318 H 0 0 0 0 0 0 0.7126 1.5568 -2.8308 H 0 0 0 0 0 0 1.3881 0.2405 1.9143 H 0 0 0 0 0 0 -1.9574 0.0692 1.1101 H 0 0 0 0 0 0 -0.8821 0.5401 2.4246 H 0 0 0 0 0 0 -1.7134 1.7829 1.4935 H 0 0 0 0 0 0 -2.3302 1.3074 -0.6630 H 0 0 0 0 0 0 -3.7835 3.4155 -2.8047 H 0 0 0 0 0 0 -3.9256 1.7378 -3.2944 H 0 0 0 0 0 0 -6.9450 3.0326 1.3055 H 0 0 0 0 0 0 -8.1805 1.7756 1.0617 H 0 0 0 0 0 0 -6.4710 1.3487 0.9986 H 0 0 0 0 0 0 -10.3654 1.6429 -2.6713 H 0 0 0 0 0 0 -12.7324 1.9055 -2.0005 H 0 0 0 0 0 0 -11.5164 4.4943 1.2409 H 0 0 0 0 0 0 -9.1561 4.2298 0.5613 H 0 0 0 0 0 0 -13.8386 4.0572 0.7182 H 0 0 0 0 0 0 -14.3165 3.0279 -0.5598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694131 > -12.9741 > 0.000103825 > 1 > ZINC00694131-266 $$$$ ZINC00694133 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3967 0.5458 2.0461 C 0 0 0 0 0 0 -2.6923 0.5833 3.3920 C 0 0 0 0 0 0 -3.4107 0.9968 4.5325 C 0 0 0 0 0 0 -2.7841 1.0332 5.7904 C 0 0 0 0 0 0 -1.4320 0.6672 5.9130 C 0 0 0 0 0 0 -0.6958 0.2568 4.7823 C 0 0 0 0 0 0 -1.3361 0.1921 3.5158 C 0 0 0 0 0 0 -0.6374 -0.1842 2.3419 N 0 0 0 0 0 0 -0.1372 -1.3975 2.0609 C 0 0 0 0 0 0 -0.0929 -2.3252 2.8651 O 0 0 0 0 0 0 0.4273 -1.5913 0.6556 C 0 0 0 0 0 0 -0.3286 -0.5076 -0.6056 S 0 0 0 0 0 0 0.5338 -1.0946 -2.0282 C 0 0 0 0 0 0 1.5908 -1.9046 -1.9880 N 0 0 0 0 0 0 1.9529 -2.0991 -3.2996 N 0 0 0 0 0 0 1.0951 -1.3814 -4.0325 C 0 0 0 0 0 0 0.1720 -0.7433 -3.2773 N 0 0 0 0 0 0 -0.9388 0.0992 -3.6925 C 0 0 0 0 0 0 1.1791 -1.3309 -5.4904 C 0 0 0 0 0 0 1.3010 -2.5282 -6.2272 C 0 0 0 0 0 0 1.3754 -2.4953 -7.6334 C 0 0 0 0 0 0 1.3340 -1.2618 -8.3121 C 0 0 0 0 0 0 1.2200 -0.0623 -7.5826 C 0 0 0 0 0 0 1.1453 -0.0970 -6.1763 C 0 0 0 0 0 0 1.4044 -1.2294 -9.6482 N 0 0 0 0 0 0 0.7730 -0.0900 4.9618 C 0 0 0 0 0 0 -3.3459 -0.4568 1.6199 H 0 0 0 0 0 0 -4.4489 0.8156 2.1385 H 0 0 0 0 0 0 -2.9297 1.2431 1.3507 H 0 0 0 0 0 0 -4.4485 1.2849 4.4508 H 0 0 0 0 0 0 -3.3395 1.3466 6.6625 H 0 0 0 0 0 0 -0.9591 0.7081 6.8834 H 0 0 0 0 0 0 -0.7127 0.4353 1.5498 H 0 0 0 0 0 0 0.2828 -2.6328 0.3650 H 0 0 0 0 0 0 1.5027 -1.4156 0.6932 H 0 0 0 0 0 0 -0.6356 1.1458 -3.6635 H 0 0 0 0 0 0 -1.2551 -0.1585 -4.7033 H 0 0 0 0 0 0 -1.7904 -0.0443 -3.0273 H 0 0 0 0 0 0 1.3384 -3.4759 -5.7090 H 0 0 0 0 0 0 1.4653 -3.4231 -8.1794 H 0 0 0 0 0 0 1.1913 0.8902 -8.0915 H 0 0 0 0 0 0 1.0695 0.8281 -5.6249 H 0 0 0 0 0 0 1.5308 -0.3561 -10.1391 H 0 0 0 0 0 0 1.6320 -2.0626 -10.1716 H 0 0 0 0 0 0 1.3695 0.2728 4.1252 H 0 0 0 0 0 0 1.1751 0.3570 5.8708 H 0 0 0 0 0 0 0.8978 -1.1705 5.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00694133 > -11.8431 > 8.62348e-05 > 1 > ZINC00694133-267 $$$$ ZINC00694138 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.5306 -7.3853 -2.0920 C 0 0 0 0 0 0 4.0281 -7.4169 -0.7254 N 0 0 0 0 0 0 4.6274 -8.4261 -0.0531 C 0 0 0 0 0 0 4.9193 -8.1009 1.2105 N 0 0 0 0 0 0 4.5122 -6.7983 1.3735 N 0 0 0 0 0 0 3.9944 -6.4384 0.2000 C 0 0 0 0 0 0 3.3231 -4.8441 -0.1506 S 0 0 0 0 0 0 3.4718 -4.0938 1.5104 C 0 0 0 0 0 0 2.9504 -2.6603 1.6178 C 0 0 0 0 0 0 2.8599 -2.1440 2.7283 O 0 0 0 0 0 0 2.6145 -2.0557 0.4645 N 0 0 0 0 0 0 2.1074 -0.7491 0.2278 C 0 0 0 0 0 0 2.1523 0.2997 1.1761 C 0 0 0 0 0 0 1.6405 1.5707 0.8530 C 0 0 0 0 0 0 1.0814 1.8274 -0.4133 C 0 0 0 0 0 0 1.0451 0.7797 -1.3652 C 0 0 0 0 0 0 1.5568 -0.4927 -1.0450 C 0 0 0 0 0 0 0.6056 3.1000 -0.6396 O 0 0 0 0 0 0 0.0242 3.3839 -1.9035 C 0 0 0 0 0 0 4.9323 -9.7460 -0.6010 C 0 0 0 0 0 0 4.5660 -10.9044 0.1167 C 0 0 0 0 0 0 4.8468 -12.1832 -0.4028 C 0 0 0 0 0 0 5.5019 -12.3111 -1.6430 C 0 0 0 0 0 0 5.8770 -11.1591 -2.3614 C 0 0 0 0 0 0 5.5951 -9.8809 -1.8406 C 0 0 0 0 0 0 5.7690 -13.5257 -2.1377 N 0 0 0 0 0 0 4.2908 -6.9626 -2.7488 H 0 0 0 0 0 0 3.2791 -8.3909 -2.4291 H 0 0 0 0 0 0 2.6286 -6.7760 -2.1513 H 0 0 0 0 0 0 4.5188 -4.0962 1.8156 H 0 0 0 0 0 0 2.9290 -4.7078 2.2302 H 0 0 0 0 0 0 2.7019 -2.6560 -0.3422 H 0 0 0 0 0 0 2.5795 0.1599 2.1574 H 0 0 0 0 0 0 1.6789 2.3616 1.5876 H 0 0 0 0 0 0 0.6297 0.9265 -2.3499 H 0 0 0 0 0 0 1.5160 -1.2735 -1.7901 H 0 0 0 0 0 0 -0.8479 2.7561 -2.0911 H 0 0 0 0 0 0 -0.3074 4.4220 -1.9215 H 0 0 0 0 0 0 0.7451 3.2542 -2.7118 H 0 0 0 0 0 0 4.0682 -10.8095 1.0713 H 0 0 0 0 0 0 4.5556 -13.0577 0.1606 H 0 0 0 0 0 0 6.3836 -11.2443 -3.3117 H 0 0 0 0 0 0 5.8966 -9.0035 -2.3928 H 0 0 0 0 0 0 6.3723 -13.6361 -2.9398 H 0 0 0 0 0 0 5.6426 -14.3508 -1.5692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00694138 > -8.53829 > 0.000128117 > 1 > ZINC00694138-268 $$$$ ZINC00694140 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2815 2.4520 -1.5034 C 0 0 0 0 0 0 2.3995 2.4716 -0.0536 N 0 0 0 0 0 0 3.2444 3.1796 0.7300 C 0 0 0 0 0 0 3.0870 2.9118 2.0305 N 0 0 0 0 0 0 2.0657 1.9953 2.1108 N 0 0 0 0 0 0 1.6905 1.7704 0.8522 C 0 0 0 0 0 0 0.3982 0.6690 0.3736 S 0 0 0 0 0 0 -0.1428 0.1129 2.0292 C 0 0 0 0 0 0 -1.3005 -0.8867 2.0296 C 0 0 0 0 0 0 -1.7573 -1.2617 3.1063 O 0 0 0 0 0 0 -1.7434 -1.2934 0.8288 N 0 0 0 0 0 0 -2.7787 -2.1960 0.4696 C 0 0 0 0 0 0 -3.5876 -2.8934 1.3990 C 0 0 0 0 0 0 -4.5909 -3.7695 0.9467 C 0 0 0 0 0 0 -4.7933 -3.9554 -0.4321 C 0 0 0 0 0 0 -3.9923 -3.2654 -1.3611 C 0 0 0 0 0 0 -2.9779 -2.3798 -0.9182 C 0 0 0 0 0 0 -2.1529 -1.6689 -1.7686 O 0 0 0 0 0 0 -2.3274 -1.8344 -3.1680 C 0 0 0 0 0 0 4.2430 4.1341 0.2535 C 0 0 0 0 0 0 5.5709 4.0526 0.7236 C 0 0 0 0 0 0 6.5455 4.9615 0.2673 C 0 0 0 0 0 0 6.1957 5.9628 -0.6594 C 0 0 0 0 0 0 4.8703 6.0546 -1.1273 C 0 0 0 0 0 0 3.8969 5.1446 -0.6703 C 0 0 0 0 0 0 7.1209 6.8268 -1.0937 N 0 0 0 0 0 0 1.5000 3.1441 -1.8165 H 0 0 0 0 0 0 3.2260 2.7377 -1.9666 H 0 0 0 0 0 0 2.0285 1.4491 -1.8477 H 0 0 0 0 0 0 0.6999 -0.3461 2.5471 H 0 0 0 0 0 0 -0.4442 0.9804 2.6174 H 0 0 0 0 0 0 -1.2618 -0.8844 0.0390 H 0 0 0 0 0 0 -3.4607 -2.7760 2.4640 H 0 0 0 0 0 0 -5.2044 -4.2982 1.6619 H 0 0 0 0 0 0 -5.5644 -4.6287 -0.7776 H 0 0 0 0 0 0 -4.1779 -3.4347 -2.4101 H 0 0 0 0 0 0 -3.3240 -1.5242 -3.4852 H 0 0 0 0 0 0 -1.6056 -1.2118 -3.6963 H 0 0 0 0 0 0 -2.1553 -2.8679 -3.4720 H 0 0 0 0 0 0 5.8411 3.2888 1.4388 H 0 0 0 0 0 0 7.5574 4.8805 0.6369 H 0 0 0 0 0 0 4.5887 6.8206 -1.8351 H 0 0 0 0 0 0 2.8809 5.2295 -1.0255 H 0 0 0 0 0 0 6.8561 7.6415 -1.6281 H 0 0 0 0 0 0 8.0297 6.8685 -0.6551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00694140 > -12.6108 > 0.000119652 > 1 > ZINC00694140-269 $$$$ ZINC00694155 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2062 5.0001 -1.4708 C 0 0 0 0 0 0 0.2236 3.5332 -1.5267 C 0 0 0 0 0 0 0.7834 3.1841 -0.2694 O 0 0 0 0 0 0 1.2343 1.8949 -0.0883 C 0 0 0 0 0 0 1.7718 1.5791 1.1739 C 0 0 0 0 0 0 2.2578 0.2877 1.4534 C 0 0 0 0 0 0 2.2080 -0.7222 0.4641 C 0 0 0 0 0 0 1.6791 -0.4067 -0.8046 C 0 0 0 0 0 0 1.1933 0.8860 -1.0811 C 0 0 0 0 0 0 2.6898 -2.0457 0.6555 N 0 0 0 0 0 0 3.0011 -2.7005 1.7881 C 0 0 0 0 0 0 2.9050 -2.2266 2.9168 O 0 0 0 0 0 0 3.4994 -4.1376 1.6308 C 0 0 0 0 0 0 3.3618 -4.8189 -0.0606 S 0 0 0 0 0 0 4.0009 -6.4373 0.2352 C 0 0 0 0 0 0 4.4949 -6.8526 1.4007 N 0 0 0 0 0 0 4.8830 -8.1544 1.1911 N 0 0 0 0 0 0 4.6050 -8.4237 -0.0887 C 0 0 0 0 0 0 4.0323 -7.3784 -0.7282 N 0 0 0 0 0 0 3.5570 -7.2832 -2.0997 C 0 0 0 0 0 0 4.8969 -9.7254 -0.6850 C 0 0 0 0 0 0 4.5009 -10.9054 -0.0202 C 0 0 0 0 0 0 4.7689 -12.1668 -0.5869 C 0 0 0 0 0 0 5.4408 -12.2557 -1.8215 C 0 0 0 0 0 0 5.8456 -11.0822 -2.4870 C 0 0 0 0 0 0 5.5764 -9.8214 -1.9192 C 0 0 0 0 0 0 5.6957 -13.4538 -2.3610 N 0 0 0 0 0 0 0.6453 5.6477 -1.2612 H 0 0 0 0 0 0 -0.6440 5.3161 -2.4176 H 0 0 0 0 0 0 -0.9479 5.1588 -0.6877 H 0 0 0 0 0 0 0.9582 3.3964 -2.3218 H 0 0 0 0 0 0 -0.6415 2.9056 -1.7462 H 0 0 0 0 0 0 1.8136 2.3399 1.9393 H 0 0 0 0 0 0 2.6693 0.1023 2.4338 H 0 0 0 0 0 0 1.6352 -1.1568 -1.5804 H 0 0 0 0 0 0 0.7938 1.0781 -2.0646 H 0 0 0 0 0 0 2.7774 -2.6155 -0.1731 H 0 0 0 0 0 0 4.5417 -4.1706 1.9499 H 0 0 0 0 0 0 2.9359 -4.7699 2.3181 H 0 0 0 0 0 0 4.3343 -6.8475 -2.7274 H 0 0 0 0 0 0 3.2943 -8.2701 -2.4811 H 0 0 0 0 0 0 2.6661 -6.6568 -2.1478 H 0 0 0 0 0 0 3.9900 -10.8406 0.9299 H 0 0 0 0 0 0 4.4548 -13.0583 -0.0637 H 0 0 0 0 0 0 6.3652 -11.1376 -3.4325 H 0 0 0 0 0 0 5.9006 -8.9277 -2.4308 H 0 0 0 0 0 0 6.3095 -13.5419 -3.1579 H 0 0 0 0 0 0 5.5472 -14.2988 -1.8282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00694155 > -10.2466 > 0.000113381 > 1 > ZINC00694155-270 $$$$ ZINC00694915 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.8173 14.1573 9.2523 C 0 0 0 0 0 0 -6.0269 12.9919 8.3431 C 0 0 0 0 0 0 -7.2201 12.4955 8.0057 N 0 0 0 0 0 0 -6.9603 11.4321 7.1469 N 0 0 0 0 0 0 -5.6294 11.3613 7.0272 C 0 0 0 0 0 0 -5.0294 12.3136 7.7571 N 0 0 0 0 0 0 -3.6466 12.5542 7.8832 C 0 0 0 0 0 0 -2.9593 12.1246 9.0379 C 0 0 0 0 0 0 -1.5785 12.3713 9.1661 C 0 0 0 0 0 0 -0.8848 13.0470 8.1428 C 0 0 0 0 0 0 -1.5711 13.4764 6.9897 C 0 0 0 0 0 0 -2.9519 13.2312 6.8588 C 0 0 0 0 0 0 -4.7455 10.1832 6.0554 S 0 0 0 0 0 0 -6.1653 9.2855 5.3355 C 0 0 0 0 0 0 -5.7884 8.1448 4.3898 C 0 0 0 0 0 0 -6.6710 7.5276 3.7971 O 0 0 0 0 0 0 -4.4837 7.8648 4.2513 N 0 0 0 0 0 0 -3.9956 6.8859 3.4544 N 0 0 0 0 0 0 -2.7203 6.7313 3.4155 C 0 0 0 0 0 0 -2.0578 5.7014 2.5873 C 0 0 0 0 0 0 -0.6474 5.6417 2.6409 C 0 0 0 0 0 0 0.0838 4.6994 1.8922 C 0 0 0 0 0 0 -0.6179 3.7905 1.0659 C 0 0 0 0 0 0 -2.0219 3.8356 1.0003 C 0 0 0 0 0 0 -2.7469 4.7796 1.7508 C 0 0 0 0 0 0 -4.1078 4.7615 1.6344 O 0 0 0 0 0 0 1.4548 4.7317 2.0213 O 0 0 0 0 0 0 2.2198 3.7925 1.2793 C 0 0 0 0 0 0 -5.2172 14.9198 8.7559 H 0 0 0 0 0 0 -6.7766 14.5957 9.5284 H 0 0 0 0 0 0 -5.3068 13.8378 10.1604 H 0 0 0 0 0 0 -3.4868 11.6034 9.8242 H 0 0 0 0 0 0 -1.0506 12.0409 10.0492 H 0 0 0 0 0 0 0.1751 13.2353 8.2419 H 0 0 0 0 0 0 -1.0380 13.9938 6.2050 H 0 0 0 0 0 0 -3.4743 13.5617 5.9722 H 0 0 0 0 0 0 -6.7939 9.9881 4.7873 H 0 0 0 0 0 0 -6.7754 8.8718 6.1391 H 0 0 0 0 0 0 -3.8158 8.4195 4.7690 H 0 0 0 0 0 0 -2.0794 7.3806 4.0146 H 0 0 0 0 0 0 -0.0994 6.3298 3.2678 H 0 0 0 0 0 0 -0.1066 3.0489 0.4720 H 0 0 0 0 0 0 -2.5517 3.1386 0.3673 H 0 0 0 0 0 0 -4.5197 5.4305 2.1747 H 0 0 0 0 0 0 3.2785 3.9454 1.4884 H 0 0 0 0 0 0 2.0746 3.9193 0.2056 H 0 0 0 0 0 0 1.9735 2.7674 1.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00694915 > 13.182 > 7.03427e-05 > 1 > ZINC00694915-271 $$$$ ZINC00702494 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.7817 -0.3668 -4.9181 C 0 0 0 0 0 0 7.7888 -1.5385 -5.0354 C 0 0 1 0 0 0 8.3104 -2.4625 -5.2864 H 0 0 0 0 0 0 7.0944 -1.8061 -3.6901 C 0 0 0 0 0 0 7.7691 -1.9424 -2.6706 O 0 0 0 0 0 0 5.7525 -1.8621 -3.7293 N 0 0 0 0 0 0 4.8198 -2.0830 -2.6825 C 0 0 0 0 0 0 5.1564 -2.7120 -1.4579 C 0 0 0 0 0 0 4.1734 -2.9092 -0.4680 C 0 0 0 0 0 0 2.8540 -2.4772 -0.6968 C 0 0 0 0 0 0 2.5026 -1.8746 -1.9192 C 0 0 0 0 0 0 3.4852 -1.6804 -2.9102 C 0 0 0 0 0 0 1.6088 -2.7105 0.5706 S 0 0 0 0 0 0 2.0201 -3.8339 1.4253 O 0 0 0 0 0 0 0.2861 -2.7025 -0.0718 O 0 0 0 0 0 0 1.7296 -1.2643 1.5227 N 0 0 0 0 0 0 1.1465 -0.0048 1.0195 C 0 0 0 0 0 0 2.2308 0.9389 0.4683 C 0 0 0 0 0 0 3.3373 1.1769 1.5026 C 0 0 0 0 0 0 3.9306 -0.1664 1.9433 C 0 0 0 0 0 0 2.8398 -1.1094 2.4841 C 0 0 0 0 0 0 6.7860 -1.2337 -6.0083 O 0 0 0 0 0 0 7.0322 -1.4399 -7.3504 C 0 0 0 0 0 0 8.2765 -1.8572 -7.8881 C 0 0 0 0 0 0 8.4283 -2.0404 -9.2769 C 0 0 0 0 0 0 7.3437 -1.8110 -10.1439 C 0 0 0 0 0 0 6.1052 -1.3976 -9.6186 C 0 0 0 0 0 0 5.9527 -1.2142 -8.2315 C 0 0 0 0 0 0 4.7533 -0.8229 -7.7374 F 0 0 0 0 0 0 8.2752 0.5425 -4.5933 H 0 0 0 0 0 0 9.5630 -0.5869 -4.1895 H 0 0 0 0 0 0 9.2706 -0.1485 -5.8660 H 0 0 0 0 0 0 5.3781 -1.6475 -4.6442 H 0 0 0 0 0 0 6.1596 -3.0588 -1.2587 H 0 0 0 0 0 0 4.4234 -3.3866 0.4683 H 0 0 0 0 0 0 1.4815 -1.5632 -2.0852 H 0 0 0 0 0 0 3.2043 -1.2135 -3.8435 H 0 0 0 0 0 0 0.6156 0.4801 1.8395 H 0 0 0 0 0 0 0.3963 -0.2139 0.2558 H 0 0 0 0 0 0 1.7799 1.8896 0.1818 H 0 0 0 0 0 0 2.6632 0.5221 -0.4411 H 0 0 0 0 0 0 4.1164 1.8141 1.0831 H 0 0 0 0 0 0 2.9304 1.7037 2.3667 H 0 0 0 0 0 0 4.4465 -0.6313 1.1036 H 0 0 0 0 0 0 4.6887 -0.0037 2.7103 H 0 0 0 0 0 0 2.4350 -0.7111 3.4151 H 0 0 0 0 0 0 3.2642 -2.0832 2.7318 H 0 0 0 0 0 0 9.1345 -2.0397 -7.2604 H 0 0 0 0 0 0 9.3808 -2.3572 -9.6779 H 0 0 0 0 0 0 7.4601 -1.9516 -11.2091 H 0 0 0 0 0 0 5.2667 -1.2204 -10.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC00702494 > 2_S_22_4_1_3 > 6.45294 > 0.000142476 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC00702494-272 $$$$ ZINC00702822 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.9934 -7.3095 0.4521 C 0 0 0 0 0 0 -3.6090 -6.6844 0.3484 C 0 0 0 0 0 0 -2.6351 -7.4113 0.1738 O 0 0 0 0 0 0 -3.5604 -5.3471 0.4752 N 0 0 0 0 0 0 -2.4372 -4.4766 0.4224 C 0 0 0 0 0 0 -1.1919 -4.8312 -0.1494 C 0 0 0 0 0 0 -0.1321 -3.9050 -0.1799 C 0 0 0 0 0 0 -0.2996 -2.6079 0.3455 C 0 0 0 0 0 0 -1.5411 -2.2525 0.9137 C 0 0 0 0 0 0 -2.6020 -3.1768 0.9447 C 0 0 0 0 0 0 0.7421 -1.7535 0.3198 N 0 0 0 0 0 0 0.9020 -0.4380 0.0766 C 0 0 0 0 0 0 2.1702 0.1612 0.0174 C 0 0 0 0 0 0 3.5515 -0.1935 0.1562 C 0 0 0 0 0 0 4.3372 0.8437 -0.0151 N 0 0 0 0 0 0 3.5095 1.8991 -0.2595 N 0 0 0 0 0 0 2.1683 1.5459 -0.2547 C 0 0 0 0 0 0 1.0852 2.3340 -0.4669 N 0 0 0 0 0 0 -0.0345 1.6259 -0.3781 C 0 0 0 0 0 0 -0.1822 0.3287 -0.1272 N 0 0 0 0 0 0 4.0847 3.2129 -0.4743 C 0 0 0 0 0 0 4.2158 3.9687 0.8365 C 0 0 0 0 0 0 3.1444 4.7566 1.3082 C 0 0 0 0 0 0 3.2620 5.4519 2.5277 C 0 0 0 0 0 0 4.4488 5.3607 3.2800 C 0 0 0 0 0 0 5.5181 4.5721 2.8137 C 0 0 0 0 0 0 5.4022 3.8759 1.5944 C 0 0 0 0 0 0 4.5911 6.2114 4.7735 Cl 0 0 0 0 0 0 -5.6566 -6.9035 -0.3117 H 0 0 0 0 0 0 -4.9331 -8.3889 0.3090 H 0 0 0 0 0 0 -5.4262 -7.1217 1.4345 H 0 0 0 0 0 0 -4.4413 -4.9037 0.6783 H 0 0 0 0 0 0 -1.0256 -5.8070 -0.5795 H 0 0 0 0 0 0 0.8059 -4.2054 -0.6226 H 0 0 0 0 0 0 -1.6886 -1.2666 1.3296 H 0 0 0 0 0 0 -3.5411 -2.8733 1.3827 H 0 0 0 0 0 0 1.6235 -2.2375 0.3155 H 0 0 0 0 0 0 3.9843 -1.1595 0.3730 H 0 0 0 0 0 0 -0.9499 2.1780 -0.5323 H 0 0 0 0 0 0 5.0575 3.1088 -0.9562 H 0 0 0 0 0 0 3.4455 3.7664 -1.1637 H 0 0 0 0 0 0 2.2271 4.8233 0.7395 H 0 0 0 0 0 0 2.4413 6.0538 2.8892 H 0 0 0 0 0 0 6.4256 4.4997 3.3947 H 0 0 0 0 0 0 6.2220 3.2637 1.2461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00702822 > -97.9131 > 5.62638e-05 > 1 > ZINC00702822-273 $$$$ ZINC00705180 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.8575 2.7432 0.5610 C 0 0 0 0 0 0 -6.2903 1.4887 0.9099 O 0 0 0 0 0 0 -4.9941 1.2304 0.5212 C 0 0 0 0 0 0 -4.1910 2.1299 -0.2193 C 0 0 0 0 0 0 -2.8754 1.7800 -0.5720 C 0 0 0 0 0 0 -2.3389 0.5339 -0.1839 C 0 0 0 0 0 0 -3.1315 -0.3810 0.5421 C 0 0 0 0 0 0 -4.4557 -0.0176 0.8915 C 0 0 0 0 0 0 -2.5520 -1.5937 0.8659 O 0 0 0 0 0 0 -3.3198 -2.5249 1.6140 C 0 0 0 0 0 0 -1.0905 0.1446 -0.5051 N 0 0 0 0 0 0 0.1389 0.7499 -0.5903 C 0 0 0 0 0 0 1.1467 -0.0973 -0.6753 N 0 0 0 0 0 0 2.3065 0.5217 -0.7557 C 0 0 0 0 0 0 2.5425 1.8174 -0.7603 N 0 0 0 0 0 0 1.4282 2.5310 -0.6680 C 0 0 0 0 0 0 0.1898 2.0676 -0.5814 N 0 0 0 0 0 0 1.6101 4.2456 -0.6656 Cl 0 0 0 0 0 0 3.3931 -0.3155 -0.8429 N 0 0 0 0 0 0 4.7755 0.0738 -1.0778 C 0 0 0 0 0 0 5.7708 -1.0750 -1.0254 C 0 0 0 0 0 0 5.8169 -1.9544 0.0734 C 0 0 0 0 0 0 6.7747 -2.9825 0.0783 C 0 0 0 0 0 0 7.6564 -3.0842 -1.0110 C 0 0 0 0 0 0 7.6303 -2.2405 -2.0598 N 0 0 0 0 0 0 6.7105 -1.2565 -2.0606 C 0 0 0 0 0 0 -7.8765 2.7963 0.9441 H 0 0 0 0 0 0 -6.2973 3.5702 0.9996 H 0 0 0 0 0 0 -6.9056 2.8719 -0.5212 H 0 0 0 0 0 0 -4.5580 3.0948 -0.5324 H 0 0 0 0 0 0 -2.2852 2.4800 -1.1443 H 0 0 0 0 0 0 -5.0923 -0.6859 1.4493 H 0 0 0 0 0 0 -3.6057 -2.1176 2.5848 H 0 0 0 0 0 0 -4.2153 -2.8308 1.0714 H 0 0 0 0 0 0 -2.7238 -3.4192 1.7953 H 0 0 0 0 0 0 -0.9935 -0.8514 -0.3740 H 0 0 0 0 0 0 3.1554 -1.2917 -0.9108 H 0 0 0 0 0 0 4.8350 0.5707 -2.0475 H 0 0 0 0 0 0 5.0641 0.8170 -0.3328 H 0 0 0 0 0 0 5.1290 -1.8424 0.8989 H 0 0 0 0 0 0 6.8381 -3.6786 0.9012 H 0 0 0 0 0 0 8.4054 -3.8618 -1.0388 H 0 0 0 0 0 0 6.7236 -0.5961 -2.9153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00705180 > -227.19 > 0.000131181 > 1 > ZINC00705180-274 $$$$ ZINC00705653 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3313 -5.6106 2.8813 C 0 0 0 0 0 0 -0.8286 -4.6689 1.7814 C 0 0 0 0 0 0 -0.8182 -2.9400 2.3431 S 0 0 0 0 0 0 -0.2416 -2.0605 0.9020 C 0 0 0 0 0 0 -0.2268 -0.7333 1.0172 N 0 0 0 0 0 0 0.2263 -0.0829 -0.0722 C 0 0 0 0 0 0 0.6233 -0.7802 -1.2367 C 0 0 0 0 0 0 0.5753 -2.1366 -1.2532 N 0 0 0 0 0 0 0.1399 -2.7866 -0.1616 N 0 0 0 0 0 0 1.0842 -0.0760 -2.4481 C 0 0 0 0 0 0 0.7020 -0.5141 -3.7368 C 0 0 0 0 0 0 1.1027 0.1906 -4.8882 C 0 0 0 0 0 0 1.8929 1.3476 -4.7633 C 0 0 0 0 0 0 2.2895 1.7909 -3.4884 C 0 0 0 0 0 0 1.8926 1.0831 -2.3363 C 0 0 0 0 0 0 2.3310 1.4959 -1.1324 N 0 0 0 0 0 0 1.3896 1.9921 -0.1296 C 0 0 2 0 0 0 1.8861 1.8739 0.8361 H 0 0 0 0 0 0 0.1818 1.2882 -0.0199 O 0 0 0 0 0 0 1.0533 3.4690 -0.3404 C 0 0 0 0 0 0 2.0183 4.3554 -0.8717 C 0 0 0 0 0 0 1.7244 5.7264 -1.0580 C 0 0 0 0 0 0 0.4550 6.2073 -0.6873 C 0 0 0 0 0 0 -0.5234 5.3547 -0.1345 C 0 0 0 0 0 0 -0.2076 3.9851 0.0394 C 0 0 0 0 0 0 -1.7373 5.9149 0.2084 O 0 0 0 0 0 0 -2.7469 5.0699 0.7376 C 0 0 0 0 0 0 0.2011 7.5332 -0.8761 O 0 0 0 0 0 0 2.6059 6.6504 -1.5835 O 0 0 0 0 0 0 3.8818 6.1909 -2.0046 C 0 0 0 0 0 0 -2.3478 -5.3558 3.1824 H 0 0 0 0 0 0 -1.3350 -6.6449 2.5368 H 0 0 0 0 0 0 -0.6962 -5.5561 3.7659 H 0 0 0 0 0 0 -1.4641 -4.7525 0.8989 H 0 0 0 0 0 0 0.1806 -4.9529 1.4805 H 0 0 0 0 0 0 0.0834 -1.3940 -3.8437 H 0 0 0 0 0 0 0.7970 -0.1534 -5.8662 H 0 0 0 0 0 0 2.1975 1.8939 -5.6443 H 0 0 0 0 0 0 2.9024 2.6760 -3.3997 H 0 0 0 0 0 0 3.0083 0.8529 -0.7450 H 0 0 0 0 0 0 2.9865 3.9618 -1.1357 H 0 0 0 0 0 0 -0.9334 3.3130 0.4686 H 0 0 0 0 0 0 -3.6407 5.6610 0.9367 H 0 0 0 0 0 0 -3.0214 4.2853 0.0313 H 0 0 0 0 0 0 -2.4347 4.6178 1.6798 H 0 0 0 0 0 0 0.9745 7.9286 -1.2504 H 0 0 0 0 0 0 3.7957 5.4361 -2.7876 H 0 0 0 0 0 0 4.4486 7.0270 -2.4142 H 0 0 0 0 0 0 4.4536 5.7831 -1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00705653 > 17_R_19_16_20_18 > 25.7824 > 0.000122973 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC00705653-275 $$$$ ZINC00706280 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.2797 11.6720 0.1352 C 0 0 0 0 0 0 -7.5437 11.2574 -1.1418 C 0 0 0 0 0 0 -6.6323 10.2165 -0.8366 O 0 0 0 0 0 0 -5.8708 9.6939 -1.8170 C 0 0 0 0 0 0 -5.9190 10.0711 -2.9893 O 0 0 0 0 0 0 -4.9634 8.6108 -1.3373 C 0 0 0 0 0 0 -4.1027 7.9707 -2.2563 C 0 0 0 0 0 0 -3.2340 6.9458 -1.8338 C 0 0 0 0 0 0 -3.2023 6.5422 -0.4828 C 0 0 0 0 0 0 -4.0691 7.1741 0.4400 C 0 0 0 0 0 0 -4.9377 8.1993 0.0162 C 0 0 0 0 0 0 -2.3065 5.4925 -0.1417 N 0 0 0 0 0 0 -1.8881 5.0621 1.0616 C 0 0 0 0 0 0 -2.2360 5.5455 2.1359 O 0 0 0 0 0 0 -0.9053 3.8915 1.0626 C 0 0 0 0 0 0 -0.2792 3.4092 -0.5859 S 0 0 0 0 0 0 0.7802 2.0967 -0.1003 C 0 0 0 0 0 0 1.5223 1.4645 -1.0202 N 0 0 0 0 0 0 1.5185 1.6957 -1.9986 H 0 0 0 0 0 0 2.2474 0.4892 -0.3609 C 0 0 0 0 0 0 3.1827 -0.4804 -0.7636 C 0 0 0 0 0 0 3.7377 -1.3352 0.2101 C 0 0 0 0 0 0 3.3553 -1.2127 1.5633 C 0 0 0 0 0 0 2.4150 -0.2352 1.9554 C 0 0 0 0 0 0 1.8459 0.6315 0.9998 C 0 0 0 0 0 0 0.9196 1.6497 1.1453 N 0 0 0 0 0 0 -8.8340 10.8337 0.5577 H 0 0 0 0 0 0 -7.5806 12.0288 0.8919 H 0 0 0 0 0 0 -8.9894 12.4736 -0.0692 H 0 0 0 0 0 0 -7.0060 12.1096 -1.5603 H 0 0 0 0 0 0 -8.2568 10.9168 -1.8941 H 0 0 0 0 0 0 -4.1060 8.2665 -3.2962 H 0 0 0 0 0 0 -2.5878 6.4766 -2.5613 H 0 0 0 0 0 0 -4.0935 6.8881 1.4807 H 0 0 0 0 0 0 -5.5840 8.6619 0.7480 H 0 0 0 0 0 0 -1.8713 5.0070 -0.9124 H 0 0 0 0 0 0 -1.3980 3.0352 1.5242 H 0 0 0 0 0 0 -0.0612 4.1544 1.7011 H 0 0 0 0 0 0 3.4749 -0.5735 -1.7986 H 0 0 0 0 0 0 4.4595 -2.0883 -0.0780 H 0 0 0 0 0 0 3.7853 -1.8720 2.3053 H 0 0 0 0 0 0 2.1207 -0.1390 2.9891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC00706280 > -29.0172 > 9.01152e-05 > 1 > ZINC00706280-276 $$$$ ZINC00706280 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.5814 8.1869 -2.1176 C 0 0 0 0 0 0 -8.0061 8.7410 -0.8113 C 0 0 0 0 0 0 -6.6384 8.3807 -0.7134 O 0 0 0 0 0 0 -5.9275 8.7721 0.3612 C 0 0 0 0 0 0 -6.4005 9.4303 1.2885 O 0 0 0 0 0 0 -4.5040 8.3243 0.3150 C 0 0 0 0 0 0 -3.6336 8.6809 1.3689 C 0 0 0 0 0 0 -2.2844 8.2780 1.3561 C 0 0 0 0 0 0 -1.7809 7.4993 0.2939 C 0 0 0 0 0 0 -2.6439 7.1501 -0.7717 C 0 0 0 0 0 0 -3.9929 7.5562 -0.7579 C 0 0 0 0 0 0 -0.4061 7.1439 0.3350 N 0 0 0 0 0 0 0.2058 6.1079 -0.2601 C 0 0 0 0 0 0 -0.3676 5.2282 -0.9067 O 0 0 0 0 0 0 1.7094 5.9685 -0.0325 C 0 0 0 0 0 0 2.1215 4.7593 1.2667 S 0 0 0 0 0 0 1.5892 3.1635 0.7312 C 0 0 0 0 0 0 0.6212 2.8792 -0.1756 N 0 0 0 0 0 0 0.0717 3.6143 -0.6374 H 0 0 0 0 0 0 0.4945 1.5014 -0.3121 C 0 0 0 0 0 0 -0.3456 0.7248 -1.1040 C 0 0 0 0 0 0 -0.2043 -0.6754 -0.9890 C 0 0 0 0 0 0 0.7414 -1.2505 -0.1134 C 0 0 0 0 0 0 1.5875 -0.4514 0.6869 C 0 0 0 0 0 0 1.4394 0.9277 0.5652 C 0 0 0 0 0 0 -8.0522 8.5897 -2.9815 H 0 0 0 0 0 0 -8.5047 7.1000 -2.1510 H 0 0 0 0 0 0 -9.6343 8.4506 -2.2189 H 0 0 0 0 0 0 -8.5567 8.3419 0.0419 H 0 0 0 0 0 0 -8.1060 9.8273 -0.7873 H 0 0 0 0 0 0 -4.0021 9.2732 2.1958 H 0 0 0 0 0 0 -1.6479 8.5723 2.1781 H 0 0 0 0 0 0 -2.2915 6.5821 -1.6197 H 0 0 0 0 0 0 -4.6285 7.2754 -1.5857 H 0 0 0 0 0 0 0.1684 7.7238 0.9283 H 0 0 0 0 0 0 2.1402 6.9347 0.2330 H 0 0 0 0 0 0 2.1837 5.6645 -0.9665 H 0 0 0 0 0 0 -1.0758 1.1540 -1.7779 H 0 0 0 0 0 0 -0.8354 -1.3252 -1.5844 H 0 0 0 0 0 0 0.8158 -2.3304 -0.0559 H 0 0 0 0 0 0 2.3050 -0.9110 1.3538 H 0 0 0 0 0 0 2.0911 1.9884 1.1928 N 0 3 0 0 0 0 2.8235 1.9330 1.8886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00706280 > -5.37892 > 0.000108446 > 1 > ZINC00706280-277 $$$$ ZINC00706824 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.1932 0.8749 -0.5884 C 0 0 0 0 0 0 -1.4936 1.4780 0.7703 C 0 0 0 0 0 0 -1.5087 0.8762 1.9625 C 0 0 0 0 0 0 -1.8731 1.8720 2.9714 C 0 0 0 0 0 0 -2.0197 1.7234 4.1859 O 0 0 0 0 0 0 -2.0224 3.0302 2.2854 N 0 0 0 0 0 0 -1.7874 2.8077 0.9226 N 0 0 0 0 0 0 -1.0185 3.8743 0.2845 C 0 0 0 0 0 0 -2.5651 4.2521 2.7830 C 0 0 0 0 0 0 -2.1434 4.7784 4.0257 C 0 0 0 0 0 0 -2.6672 5.9975 4.4981 C 0 0 0 0 0 0 -3.6139 6.7029 3.7313 C 0 0 0 0 0 0 -4.0379 6.1877 2.4916 C 0 0 0 0 0 0 -3.5148 4.9684 2.0187 C 0 0 0 0 0 0 -1.2455 -0.4881 2.1534 N 0 0 0 0 0 0 -1.1165 -1.1473 3.3305 C 0 0 0 0 0 0 -2.0187 -2.4843 3.6882 S 0 0 0 0 0 0 -0.1113 -0.7235 4.1386 N 0 0 0 0 0 0 0.8368 0.1976 3.8201 N 0 0 0 0 0 0 1.6269 0.5752 4.7598 C 0 0 0 0 0 0 2.6697 1.6029 4.5409 C 0 0 0 0 0 0 2.7086 2.2951 3.3031 C 0 0 0 0 0 0 3.6522 3.3119 3.0666 C 0 0 0 0 0 0 4.5734 3.6597 4.0682 C 0 0 0 0 0 0 4.5515 2.9808 5.2998 C 0 0 0 0 0 0 3.6182 1.9481 5.5476 C 0 0 0 0 0 0 3.6721 1.2716 6.8560 N 0 3 0 0 0 0 3.7018 1.9808 7.8555 O 0 0 0 0 0 0 3.7285 0.0467 6.8783 O 0 5 0 0 0 0 -1.8346 0.0113 -0.7654 H 0 0 0 0 0 0 -0.1551 0.5445 -0.6326 H 0 0 0 0 0 0 -1.3661 1.5878 -1.3946 H 0 0 0 0 0 0 -0.3331 3.4773 -0.4645 H 0 0 0 0 0 0 -1.6881 4.5739 -0.2159 H 0 0 0 0 0 0 -0.4216 4.4322 1.0077 H 0 0 0 0 0 0 -1.4185 4.2466 4.6258 H 0 0 0 0 0 0 -2.3442 6.3884 5.4522 H 0 0 0 0 0 0 -4.0183 7.6362 4.0966 H 0 0 0 0 0 0 -4.7689 6.7252 1.9051 H 0 0 0 0 0 0 -3.8550 4.5778 1.0706 H 0 0 0 0 0 0 -1.6329 -1.0548 1.4169 H 0 0 0 0 0 0 -0.0289 -1.1602 5.0458 H 0 0 0 0 0 0 1.5183 0.1403 5.7542 H 0 0 0 0 0 0 2.0028 2.0577 2.5191 H 0 0 0 0 0 0 3.6639 3.8285 2.1172 H 0 0 0 0 0 0 5.2967 4.4437 3.8927 H 0 0 0 0 0 0 5.2632 3.2467 6.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00706824 > 51.4816 > 6.18492e-05 > 1 > ZINC00706824-278 $$$$ ZINC00706858 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.9979 0.0187 0.6035 C 0 0 0 0 0 0 1.0566 1.2105 0.7123 C 0 0 0 0 0 0 1.1878 1.9934 1.6490 O 0 0 0 0 0 0 0.1385 1.3206 -0.2634 N 0 0 0 0 0 0 -0.8730 2.3035 -0.4460 C 0 0 0 0 0 0 -1.4738 2.3820 -1.7194 C 0 0 0 0 0 0 -2.4941 3.3169 -1.9779 C 0 0 0 0 0 0 -2.9430 4.1862 -0.9560 C 0 0 0 0 0 0 -2.3438 4.1069 0.3177 C 0 0 0 0 0 0 -1.3237 3.1720 0.5762 C 0 0 0 0 0 0 -3.9555 5.1670 -1.1356 N 0 0 0 0 0 0 -4.8564 5.3161 -2.1226 C 0 0 0 0 0 0 -4.9569 4.5709 -3.0940 O 0 0 0 0 0 0 -5.8172 6.4983 -1.9968 C 0 0 0 0 0 0 -5.6637 7.4537 -0.4487 S 0 0 0 0 0 0 -6.8679 8.7432 -0.5477 C 0 0 0 0 0 0 -7.0651 9.6945 0.4848 C 0 0 0 0 0 0 -6.4587 9.9441 1.7865 C 0 0 0 0 0 0 -7.0550 11.0168 2.4116 C 0 0 0 0 0 0 -8.3302 11.7699 1.5017 S 0 0 0 0 0 0 -8.1040 10.6284 0.1901 C 0 0 0 0 0 0 -8.8585 10.6679 -0.9431 N 0 0 0 0 0 0 -8.5326 9.7086 -1.8020 C 0 0 0 0 0 0 -7.6036 8.7673 -1.6744 N 0 0 0 0 0 0 -6.6796 11.5286 3.7645 C 0 0 0 0 0 0 -5.8621 10.4978 4.5603 C 0 0 0 0 0 0 -4.7699 9.8569 3.6849 C 0 0 0 0 0 0 -5.3486 9.1585 2.4376 C 0 0 0 0 0 0 2.5879 0.0784 -0.3109 H 0 0 0 0 0 0 2.6854 0.0008 1.4499 H 0 0 0 0 0 0 1.4366 -0.9155 0.6036 H 0 0 0 0 0 0 0.2031 0.6283 -0.9916 H 0 0 0 0 0 0 -1.1542 1.7309 -2.5196 H 0 0 0 0 0 0 -2.9114 3.3504 -2.9727 H 0 0 0 0 0 0 -2.6646 4.7586 1.1170 H 0 0 0 0 0 0 -0.9075 3.1371 1.5716 H 0 0 0 0 0 0 -4.0575 5.8463 -0.3954 H 0 0 0 0 0 0 -5.6541 7.1657 -2.8433 H 0 0 0 0 0 0 -6.8377 6.1237 -2.0810 H 0 0 0 0 0 0 -9.0982 9.6895 -2.7222 H 0 0 0 0 0 0 -6.0945 12.4411 3.6447 H 0 0 0 0 0 0 -7.5728 11.8077 4.3248 H 0 0 0 0 0 0 -5.4282 10.9627 5.4461 H 0 0 0 0 0 0 -6.5281 9.7113 4.9177 H 0 0 0 0 0 0 -4.0868 10.6439 3.3620 H 0 0 0 0 0 0 -4.1706 9.1538 4.2644 H 0 0 0 0 0 0 -4.5375 8.9758 1.7324 H 0 0 0 0 0 0 -5.7269 8.1769 2.7263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00706858 > -52.5895 > 0.000111052 > 1 > ZINC00706858-279 $$$$ ZINC00707338 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8850 1.9066 -1.1010 C 0 0 0 0 0 0 -0.7051 0.9663 0.0914 C 0 0 0 0 0 0 0.1205 1.6149 1.0480 O 0 0 0 0 0 0 0.4201 0.9492 2.2147 C 0 0 0 0 0 0 -0.0403 -0.3518 2.5359 C 0 0 0 0 0 0 0.3194 -0.9542 3.7577 C 0 0 0 0 0 0 1.1405 -0.2877 4.6897 C 0 0 0 0 0 0 1.5946 1.0185 4.3525 C 0 0 0 0 0 0 1.2407 1.6277 3.1350 C 0 0 0 0 0 0 2.5956 1.6466 5.6572 S 0 0 0 0 0 0 2.3280 0.1346 6.5327 C 0 0 0 0 0 0 1.5609 -0.7761 5.9209 N 0 0 0 0 0 0 3.0615 -0.0938 8.1152 S 0 0 0 0 0 0 2.4138 -1.7518 8.5121 C 0 0 0 0 0 0 2.8948 -2.2996 9.8536 C 0 0 0 0 0 0 2.1347 -2.9957 10.5239 O 0 0 0 0 0 0 4.1495 -1.9751 10.2106 N 0 0 0 0 0 0 4.8889 -2.3025 11.3864 C 0 0 0 0 0 0 4.5782 -3.4490 12.1601 C 0 0 0 0 0 0 5.3282 -3.7740 13.3042 C 0 0 0 0 0 0 6.4122 -2.9675 13.6867 C 0 0 0 0 0 0 6.7427 -1.8340 12.9225 C 0 0 0 0 0 0 5.9902 -1.4818 11.7762 C 0 0 0 0 0 0 6.4025 -0.2657 10.9858 C 0 0 0 0 0 0 6.3361 -0.2235 9.7616 O 0 0 0 0 0 0 6.7869 0.7908 11.6919 N 0 0 0 0 0 0 0.0763 2.1473 -1.5553 H 0 0 0 0 0 0 -1.5142 1.4521 -1.8663 H 0 0 0 0 0 0 -1.3530 2.8415 -0.7924 H 0 0 0 0 0 0 -1.6792 0.7322 0.5239 H 0 0 0 0 0 0 -0.2441 0.0353 -0.2422 H 0 0 0 0 0 0 -0.6716 -0.9092 1.8606 H 0 0 0 0 0 0 -0.0347 -1.9449 3.9960 H 0 0 0 0 0 0 1.5983 2.6193 2.9026 H 0 0 0 0 0 0 1.3237 -1.7164 8.5166 H 0 0 0 0 0 0 2.7099 -2.4545 7.7331 H 0 0 0 0 0 0 4.6090 -1.3200 9.5846 H 0 0 0 0 0 0 3.7670 -4.1069 11.8866 H 0 0 0 0 0 0 5.0741 -4.6516 13.8809 H 0 0 0 0 0 0 6.9962 -3.2259 14.5585 H 0 0 0 0 0 0 7.5973 -1.2429 13.2171 H 0 0 0 0 0 0 6.7638 0.7541 12.6971 H 0 0 0 0 0 0 7.0361 1.6284 11.1919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00707338 > -32.9726 > 0.000124228 > 1 > ZINC00707338-280 $$$$ ZINC00707444 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 12.8817 3.3340 1.4676 C 0 0 0 0 0 0 11.4873 2.7734 1.2793 C 0 0 0 0 0 0 11.0730 1.6448 2.0138 C 0 0 0 0 0 0 9.7779 1.1202 1.8403 C 0 0 0 0 0 0 8.8772 1.7248 0.9304 C 0 0 0 0 0 0 9.3043 2.8472 0.1889 C 0 0 0 0 0 0 10.5996 3.3712 0.3633 C 0 0 0 0 0 0 7.5616 1.2460 0.6837 N 0 0 0 0 0 0 6.7915 0.4301 1.4268 C 0 0 0 0 0 0 7.1259 -0.0576 2.5033 O 0 0 0 0 0 0 5.4115 0.1022 0.8630 C 0 0 0 0 0 0 4.5716 1.5234 0.0965 S 0 0 0 0 0 0 3.0307 0.7376 -0.4351 C 0 0 0 0 0 0 2.6997 -0.5113 -0.3248 N 0 0 0 0 0 0 1.4403 -0.9421 -0.9299 C 0 0 2 0 0 0 1.6200 -1.0963 -1.9962 H 0 0 0 0 0 0 0.3267 0.1186 -0.7895 C 0 0 0 0 0 0 0.8784 1.4827 -1.1979 C 0 0 0 0 0 0 0.1472 2.3481 -1.6703 O 0 0 0 0 0 0 2.1855 1.6919 -0.9955 N 0 0 0 0 0 0 1.0087 -2.2830 -0.3522 C 0 0 0 0 0 0 0.9632 -2.4801 1.0458 C 0 0 0 0 0 0 0.5536 -3.7185 1.5772 C 0 0 0 0 0 0 0.1844 -4.7675 0.7138 C 0 0 0 0 0 0 0.2257 -4.5771 -0.6808 C 0 0 0 0 0 0 0.6360 -3.3386 -1.2121 C 0 0 0 0 0 0 13.2307 3.1729 2.4881 H 0 0 0 0 0 0 13.5785 2.8467 0.7853 H 0 0 0 0 0 0 12.9014 4.4065 1.2721 H 0 0 0 0 0 0 11.7463 1.1718 2.7140 H 0 0 0 0 0 0 9.5027 0.2475 2.4131 H 0 0 0 0 0 0 8.6411 3.3233 -0.5181 H 0 0 0 0 0 0 10.9082 4.2337 -0.2096 H 0 0 0 0 0 0 7.1103 1.6177 -0.1366 H 0 0 0 0 0 0 4.7832 -0.2862 1.6659 H 0 0 0 0 0 0 5.5155 -0.6978 0.1296 H 0 0 0 0 0 0 -0.0220 0.1855 0.2415 H 0 0 0 0 0 0 -0.5356 -0.1388 -1.4054 H 0 0 0 0 0 0 2.5369 2.6139 -1.1977 H 0 0 0 0 0 0 1.2480 -1.6795 1.7129 H 0 0 0 0 0 0 0.5242 -3.8632 2.6474 H 0 0 0 0 0 0 -0.1292 -5.7177 1.1211 H 0 0 0 0 0 0 -0.0575 -5.3820 -1.3435 H 0 0 0 0 0 0 0.6621 -3.2046 -2.2837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00707444 > 15_R_14_21_17_16 > -30.619 > 9.61416e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC00707444-281 $$$$ ZINC00711511 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6129 2.0591 0.5261 C 0 0 0 0 0 0 1.8388 1.5142 1.2519 C 0 0 0 0 0 0 2.5711 2.3024 2.0619 C 0 0 0 0 0 0 2.2542 0.1181 1.0890 C 0 0 0 0 0 0 3.2200 -0.3916 1.6554 O 0 0 0 0 0 0 1.4410 -0.5589 0.2595 N 0 0 0 0 0 0 1.5037 -1.9162 -0.1564 C 0 0 0 0 0 0 0.3106 -2.5121 -0.6110 C 0 0 0 0 0 0 0.3082 -3.8454 -1.0582 C 0 0 0 0 0 0 1.4953 -4.6012 -1.0647 C 0 0 0 0 0 0 2.7076 -4.0128 -0.6172 C 0 0 0 0 0 0 2.7001 -2.6710 -0.1780 C 0 0 0 0 0 0 3.9839 -4.7267 -0.5999 C 0 0 0 0 0 0 5.1369 -4.2001 -1.0362 N 0 0 0 0 0 0 6.1735 -5.1070 -0.8584 C 0 0 0 0 0 0 7.5274 -4.9105 -1.1958 C 0 0 0 0 0 0 8.4899 -5.9123 -0.9696 C 0 0 0 0 0 0 8.1198 -7.1491 -0.4008 C 0 0 0 0 0 0 6.7661 -7.3641 -0.0467 C 0 0 0 0 0 0 5.8132 -6.3551 -0.2770 C 0 0 0 0 0 0 4.0872 -6.3664 0.0677 S 0 0 0 0 0 0 9.1547 -8.1036 -0.1946 N 0 0 0 0 0 0 9.0826 -9.4140 0.1026 C 0 0 0 0 0 0 8.0211 -10.0199 0.2440 O 0 0 0 0 0 0 10.4089 -10.0255 0.2250 C 0 0 0 0 0 0 10.4768 -11.3379 0.5195 C 0 0 0 0 0 0 11.6761 -9.2004 0.0247 C 0 0 0 0 0 0 1.4225 -5.8828 -1.5337 O 0 0 0 0 0 0 -0.2883 1.5238 0.8280 H 0 0 0 0 0 0 0.4587 3.1136 0.7573 H 0 0 0 0 0 0 0.7320 1.9764 -0.5551 H 0 0 0 0 0 0 2.3138 3.3385 2.2209 H 0 0 0 0 0 0 3.4430 1.9292 2.5832 H 0 0 0 0 0 0 0.6484 -0.0280 -0.0615 H 0 0 0 0 0 0 -0.6160 -1.9573 -0.6174 H 0 0 0 0 0 0 -0.6120 -4.2931 -1.4044 H 0 0 0 0 0 0 3.6365 -2.2343 0.1373 H 0 0 0 0 0 0 7.8154 -3.9678 -1.6341 H 0 0 0 0 0 0 9.5172 -5.7190 -1.2438 H 0 0 0 0 0 0 6.4318 -8.2858 0.4059 H 0 0 0 0 0 0 10.0985 -7.7739 -0.3182 H 0 0 0 0 0 0 11.4254 -11.8425 0.6221 H 0 0 0 0 0 0 9.5864 -11.9358 0.6642 H 0 0 0 0 0 0 11.7296 -8.3870 0.7496 H 0 0 0 0 0 0 12.5673 -9.8146 0.1579 H 0 0 0 0 0 0 11.7145 -8.7841 -0.9828 H 0 0 0 0 0 0 2.2386 -6.3586 -1.4838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00711511 > 1.03497 > 4.34929e-05 > 1 > ZINC00711511-282 $$$$ ZINC00711822 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.8597 -7.0501 0.5038 C 0 0 0 0 0 0 6.5796 -5.6021 0.0982 C 0 0 0 0 0 0 5.2005 -5.3373 0.3115 O 0 0 0 0 0 0 4.7221 -4.0814 0.0109 C 0 0 0 0 0 0 5.5123 -3.0247 -0.5006 C 0 0 0 0 0 0 4.9309 -1.7724 -0.7776 C 0 0 0 0 0 0 3.5603 -1.5347 -0.5571 C 0 0 0 0 0 0 2.7740 -2.5975 -0.0451 C 0 0 0 0 0 0 3.3517 -3.8529 0.2343 C 0 0 0 0 0 0 1.4007 -2.3856 0.1837 C 0 0 0 0 0 0 0.8079 -1.1346 -0.0919 C 0 0 0 0 0 0 -0.5429 -0.6207 0.0343 C 0 0 0 0 0 0 -0.6295 0.7058 -0.3436 C 0 0 0 0 0 0 0.8897 1.3623 -0.9104 S 0 0 0 0 0 0 1.7098 -0.1551 -0.6002 C 0 0 0 0 0 0 3.0433 -0.3191 -0.8353 N 0 0 0 0 0 0 -1.7952 1.6238 -0.4004 C 0 0 0 0 0 0 -2.9239 1.1615 -0.5627 O 0 0 0 0 0 0 -1.5346 2.9332 -0.2182 N 0 0 0 0 0 0 -2.4225 4.0435 -0.2275 C 0 0 0 0 0 0 -1.8570 5.3204 -0.4256 C 0 0 0 0 0 0 -2.6668 6.4733 -0.4309 C 0 0 0 0 0 0 -4.0632 6.3710 -0.2282 C 0 0 0 0 0 0 -4.6255 5.0926 -0.0164 C 0 0 0 0 0 0 -3.8168 3.9395 -0.0120 C 0 0 0 0 0 0 -4.9539 7.5677 -0.2261 C 0 0 0 0 0 0 -6.1668 7.5119 -0.0316 O 0 0 0 0 0 0 -4.3163 8.9292 -0.4808 C 0 0 0 0 0 0 -1.5887 -1.4337 0.5080 N 0 0 0 0 0 0 6.6187 -7.2141 1.5542 H 0 0 0 0 0 0 6.2629 -7.7433 -0.0892 H 0 0 0 0 0 0 7.9103 -7.3008 0.3571 H 0 0 0 0 0 0 6.8371 -5.4592 -0.9525 H 0 0 0 0 0 0 7.1942 -4.9281 0.6970 H 0 0 0 0 0 0 6.5672 -3.1450 -0.6906 H 0 0 0 0 0 0 5.5460 -0.9750 -1.1674 H 0 0 0 0 0 0 2.7451 -4.6569 0.6250 H 0 0 0 0 0 0 0.7873 -3.1826 0.5760 H 0 0 0 0 0 0 -0.5581 3.1594 -0.1230 H 0 0 0 0 0 0 -0.7937 5.4285 -0.5833 H 0 0 0 0 0 0 -2.1941 7.4305 -0.5922 H 0 0 0 0 0 0 -5.6895 4.9884 0.1474 H 0 0 0 0 0 0 -4.2917 2.9865 0.1676 H 0 0 0 0 0 0 -3.8281 8.9434 -1.4547 H 0 0 0 0 0 0 -5.0793 9.7072 -0.4678 H 0 0 0 0 0 0 -3.5823 9.1550 0.2919 H 0 0 0 0 0 0 -2.5230 -1.0513 0.3888 H 0 0 0 0 0 0 -1.5420 -2.4343 0.3899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00711822 > 26.5653 > 9.42217e-05 > 1 > ZINC00711822-283 $$$$ ZINC00711837 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.5892 4.4651 1.2675 C 0 0 0 0 0 0 -0.1707 4.1391 -0.1755 C 0 0 0 0 0 0 0.1193 5.4170 -0.9693 C 0 0 0 0 0 0 1.0340 3.3798 -0.1792 O 0 0 0 0 0 0 1.0057 2.0318 0.1148 C 0 0 0 0 0 0 -0.1709 1.2782 0.3555 C 0 0 0 0 0 0 -0.0912 -0.0987 0.6424 C 0 0 0 0 0 0 1.1608 -0.7415 0.6968 C 0 0 0 0 0 0 2.3335 -0.0018 0.4517 C 0 0 0 0 0 0 2.2512 1.3743 0.1647 C 0 0 0 0 0 0 1.2416 -2.2267 0.9781 C 0 0 0 0 0 0 1.1156 -2.9833 -0.2583 N 0 0 0 0 0 0 1.1158 -4.3347 -0.3526 C 0 0 0 0 0 0 1.2545 -5.4138 0.9010 S 0 0 0 0 0 0 0.9860 -4.7601 -1.6322 N 0 0 0 0 0 0 0.8657 -3.9571 -2.7257 N 0 0 0 0 0 0 0.7527 -4.5382 -3.8666 C 0 0 0 0 0 0 0.6162 -3.7808 -5.1213 C 0 0 0 0 0 0 0.6058 -2.3669 -5.1402 C 0 0 0 0 0 0 0.4731 -1.6690 -6.3575 C 0 0 0 0 0 0 0.3482 -2.3673 -7.5806 C 0 0 0 0 0 0 0.3595 -3.7813 -7.5570 C 0 0 0 0 0 0 0.4921 -4.4809 -6.3403 C 0 0 0 0 0 0 0.2085 -1.6352 -8.8569 N 0 3 0 0 0 0 0.1059 -2.2891 -9.8899 O 0 0 0 0 0 0 0.2011 -0.4090 -8.8230 O 0 5 0 0 0 0 -0.7936 3.5647 1.8455 H 0 0 0 0 0 0 0.1971 5.0135 1.7869 H 0 0 0 0 0 0 -1.4908 5.0775 1.2853 H 0 0 0 0 0 0 -0.9687 3.6111 -0.6980 H 0 0 0 0 0 0 0.4199 5.1788 -1.9899 H 0 0 0 0 0 0 -0.7610 6.0576 -1.0235 H 0 0 0 0 0 0 0.9259 5.9911 -0.5125 H 0 0 0 0 0 0 -1.1497 1.7296 0.3285 H 0 0 0 0 0 0 -0.9963 -0.6618 0.8198 H 0 0 0 0 0 0 3.2990 -0.4861 0.4805 H 0 0 0 0 0 0 3.1545 1.9369 -0.0206 H 0 0 0 0 0 0 2.1916 -2.4600 1.4617 H 0 0 0 0 0 0 0.4490 -2.5106 1.6724 H 0 0 0 0 0 0 1.0237 -2.4672 -1.1212 H 0 0 0 0 0 0 0.9776 -5.7578 -1.7947 H 0 0 0 0 0 0 0.7557 -5.6281 -3.9294 H 0 0 0 0 0 0 0.6996 -1.8044 -4.2216 H 0 0 0 0 0 0 0.4677 -0.5881 -6.3497 H 0 0 0 0 0 0 0.2655 -4.3360 -8.4799 H 0 0 0 0 0 0 0.4974 -5.5618 -6.3533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00711837 > 5.76039 > 6.50433e-05 > 1 > ZINC00711837-284 $$$$ ZINC00712122 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.2965 8.8208 -2.1894 C 0 0 0 0 0 0 -5.0931 8.3813 -1.4140 C 0 0 0 0 0 0 -4.5254 8.9885 -0.3150 C 0 0 0 0 0 0 -3.1092 8.1250 0.2373 S 0 0 0 0 0 0 -3.3564 6.9594 -1.0513 C 0 0 0 0 0 0 -4.4175 7.2265 -1.8162 N 0 0 0 0 0 0 -2.4925 5.8533 -1.2273 N 0 0 0 0 0 0 -2.5098 4.8839 -2.1573 C 0 0 0 0 0 0 -3.3267 4.7973 -3.0702 O 0 0 0 0 0 0 -1.4145 3.8234 -2.0492 C 0 0 0 0 0 0 -0.2698 4.0364 -0.6389 S 0 0 0 0 0 0 0.7588 2.6401 -0.9111 C 0 0 0 0 0 0 1.7620 2.3755 -0.0623 N 0 0 0 0 0 0 1.9757 2.9344 0.7455 H 0 0 0 0 0 0 2.3938 1.2337 -0.5193 C 0 0 0 0 0 0 3.4884 0.4716 -0.0740 C 0 0 0 0 0 0 3.8675 -0.6685 -0.8111 C 0 0 0 0 0 0 3.1550 -1.0311 -1.9744 C 0 0 0 0 0 0 2.0576 -0.2578 -2.4115 C 0 0 0 0 0 0 1.6593 0.8869 -1.6911 C 0 0 0 0 0 0 0.6320 1.7853 -1.9227 N 0 0 0 0 0 0 -4.9428 10.1874 0.4059 C 0 0 0 0 0 0 -4.0018 11.1733 0.7724 C 0 0 0 0 0 0 -4.4031 12.3343 1.4619 C 0 0 0 0 0 0 -5.7638 12.5320 1.8008 C 0 0 0 0 0 0 -6.7007 11.5469 1.4349 C 0 0 0 0 0 0 -6.2973 10.3879 0.7450 C 0 0 0 0 0 0 -6.2460 13.6337 2.4725 O 0 0 0 0 0 0 -5.3231 14.6448 2.8493 C 0 0 0 0 0 0 -7.2127 8.4387 -1.7404 H 0 0 0 0 0 0 -6.3695 9.9077 -2.2279 H 0 0 0 0 0 0 -6.2591 8.4601 -3.2177 H 0 0 0 0 0 0 -1.7441 5.7667 -0.5570 H 0 0 0 0 0 0 -0.8434 3.8286 -2.9783 H 0 0 0 0 0 0 -1.8933 2.8462 -1.9770 H 0 0 0 0 0 0 4.0330 0.7492 0.8157 H 0 0 0 0 0 0 4.7069 -1.2694 -0.4862 H 0 0 0 0 0 0 3.4514 -1.9074 -2.5352 H 0 0 0 0 0 0 1.5109 -0.5325 -3.3003 H 0 0 0 0 0 0 -2.9598 11.0470 0.5177 H 0 0 0 0 0 0 -3.6459 13.0590 1.7174 H 0 0 0 0 0 0 -7.7415 11.6834 1.6894 H 0 0 0 0 0 0 -7.0373 9.6455 0.4853 H 0 0 0 0 0 0 -4.5654 14.2584 3.5323 H 0 0 0 0 0 0 -4.8354 15.0841 1.9781 H 0 0 0 0 0 0 -5.8556 15.4432 3.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00712122 > -37.4084 > 9.61382e-05 > 1 > ZINC00712122-285 $$$$ ZINC00712122 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7850 6.9509 -1.1345 C 0 0 0 0 0 0 -3.5431 7.6341 -0.6502 C 0 0 0 0 0 0 -3.4419 8.8687 -0.0465 C 0 0 0 0 0 0 -1.7825 9.2742 0.3218 S 0 0 0 0 0 0 -1.2917 7.7363 -0.3643 C 0 0 0 0 0 0 -2.3092 6.9937 -0.8085 N 0 0 0 0 0 0 0.0622 7.3213 -0.3848 N 0 0 0 0 0 0 0.6087 6.2942 -1.0539 C 0 0 0 0 0 0 0.0062 5.5442 -1.8244 O 0 0 0 0 0 0 2.0871 6.0102 -0.8011 C 0 0 0 0 0 0 2.3513 4.6403 0.3720 S 0 0 0 0 0 0 1.6646 3.1632 -0.3135 C 0 0 0 0 0 0 0.6922 3.0622 -1.2541 N 0 0 0 0 0 0 0.2345 3.8888 -1.6605 H 0 0 0 0 0 0 0.4235 1.7232 -1.5127 C 0 0 0 0 0 0 -0.4763 1.1127 -2.3805 C 0 0 0 0 0 0 -0.4865 -0.2992 -2.3877 C 0 0 0 0 0 0 0.3737 -1.0457 -1.5542 C 0 0 0 0 0 0 1.2818 -0.4140 -0.6758 C 0 0 0 0 0 0 1.2830 0.9784 -0.6775 C 0 0 0 0 0 0 -4.4915 9.8181 0.3108 C 0 0 0 0 0 0 -4.3547 11.1914 0.0147 C 0 0 0 0 0 0 -5.3696 12.1079 0.3528 C 0 0 0 0 0 0 -6.5489 11.6644 0.9990 C 0 0 0 0 0 0 -6.6830 10.2947 1.2942 C 0 0 0 0 0 0 -5.6680 9.3803 0.9546 C 0 0 0 0 0 0 -7.5911 12.4862 1.3664 O 0 0 0 0 0 0 -7.4858 13.8729 1.0789 C 0 0 0 0 0 0 -5.2631 6.3895 -0.3322 H 0 0 0 0 0 0 -5.5107 7.6705 -1.5146 H 0 0 0 0 0 0 -4.5673 6.2529 -1.9430 H 0 0 0 0 0 0 0.6828 7.8872 0.1726 H 0 0 0 0 0 0 2.5857 6.9030 -0.4222 H 0 0 0 0 0 0 2.5685 5.7645 -1.7487 H 0 0 0 0 0 0 -1.1417 1.6756 -3.0225 H 0 0 0 0 0 0 -1.1696 -0.8233 -3.0461 H 0 0 0 0 0 0 0.3322 -2.1282 -1.5913 H 0 0 0 0 0 0 1.9318 -1.0036 -0.0431 H 0 0 0 0 0 0 -3.4678 11.5534 -0.4843 H 0 0 0 0 0 0 -5.2197 13.1471 0.1037 H 0 0 0 0 0 0 -7.5771 9.9449 1.7895 H 0 0 0 0 0 0 -5.7980 8.3376 1.2028 H 0 0 0 0 0 0 -6.6331 14.3224 1.5895 H 0 0 0 0 0 0 -7.4016 14.0526 0.0062 H 0 0 0 0 0 0 -8.3841 14.3819 1.4281 H 0 0 0 0 0 0 2.0291 1.9055 0.0492 N 0 3 0 0 0 0 2.7358 1.7120 0.7466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00712122 > -15.1971 > 8.24089e-05 > 1 > ZINC00712122-286 $$$$ ZINC00714795 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.4601 -5.2564 -0.4021 C 0 0 0 0 0 0 -9.4023 -3.7823 0.0081 C 0 0 0 0 0 0 -8.0608 -3.3309 -0.0629 O 0 0 0 0 0 0 -7.7761 -2.0555 0.2571 C 0 0 0 0 0 0 -8.6217 -1.2351 0.6159 O 0 0 0 0 0 0 -6.3243 -1.7322 0.1333 C 0 0 0 0 0 0 -5.3712 -2.6928 -0.2812 C 0 0 0 0 0 0 -4.0066 -2.3502 -0.3866 C 0 0 0 0 0 0 -3.5516 -1.0498 -0.0847 C 0 0 0 0 0 0 -4.5227 -0.0928 0.3315 C 0 0 0 0 0 0 -5.8863 -0.4251 0.4396 C 0 0 0 0 0 0 -3.7343 1.4488 0.6524 S 0 0 0 0 0 0 -2.1926 0.6923 0.2084 C 0 0 0 0 0 0 -2.2372 -0.5950 -0.1508 N 0 0 0 0 0 0 -0.9241 1.3107 0.1956 N 0 0 0 0 0 0 -0.5981 2.5751 0.5064 C 0 0 0 0 0 0 -1.4014 3.4305 0.8688 O 0 0 0 0 0 0 0.8782 2.9535 0.3946 C 0 0 0 0 0 0 1.9804 1.6056 -0.1521 S 0 0 0 0 0 0 3.4988 2.4879 -0.1270 C 0 0 0 0 0 0 3.6862 3.7713 0.2098 N 0 0 0 0 0 0 5.0477 3.9305 0.0528 C 0 0 0 0 0 0 5.9035 5.0366 0.2399 C 0 0 0 0 0 0 7.2906 4.9076 -0.0028 C 0 0 0 0 0 0 7.8349 3.6758 -0.4337 C 0 0 0 0 0 0 6.9942 2.5594 -0.6259 C 0 0 0 0 0 0 5.6205 2.7124 -0.3784 C 0 0 0 0 0 0 4.6095 1.7796 -0.4932 O 0 0 0 0 0 0 -10.4826 -5.6312 -0.3567 H 0 0 0 0 0 0 -9.0983 -5.3940 -1.4213 H 0 0 0 0 0 0 -8.8487 -5.8713 0.2587 H 0 0 0 0 0 0 -9.7814 -3.6587 1.0237 H 0 0 0 0 0 0 -10.0304 -3.1825 -0.6524 H 0 0 0 0 0 0 -5.6762 -3.7016 -0.5225 H 0 0 0 0 0 0 -3.2862 -3.0883 -0.7033 H 0 0 0 0 0 0 -6.5965 0.3255 0.7584 H 0 0 0 0 0 0 -0.1529 0.7237 -0.0857 H 0 0 0 0 0 0 0.9643 3.7891 -0.3008 H 0 0 0 0 0 0 1.2122 3.3150 1.3678 H 0 0 0 0 0 0 5.4863 5.9764 0.5689 H 0 0 0 0 0 0 7.9419 5.7595 0.1425 H 0 0 0 0 0 0 8.8985 3.5902 -0.6160 H 0 0 0 0 0 0 7.3866 1.6087 -0.9544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC00714795 > -28.5199 > 0.000126044 > 1 > ZINC00714795-287 $$$$ ZINC00715132 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.9005 0.4562 3.5542 C 0 0 0 0 0 0 9.5697 0.3503 2.3064 O 0 0 0 0 0 0 8.8559 0.6056 1.1540 C 0 0 0 0 0 0 7.4450 0.7386 1.1208 C 0 0 0 0 0 0 6.7647 1.0119 -0.0857 C 0 0 0 0 0 0 7.5133 1.1600 -1.2713 C 0 0 0 0 0 0 8.9122 1.0213 -1.2575 C 0 0 0 0 0 0 9.5845 0.7343 -0.0516 C 0 0 0 0 0 0 10.9503 0.6133 -0.0577 O 0 0 0 0 0 0 11.4037 -0.7290 0.0087 C 0 0 0 0 0 0 9.8802 1.2041 -2.8870 Br 0 0 0 0 0 0 5.2881 1.1407 -0.1069 C 0 0 0 0 0 0 4.4636 0.0455 -0.4702 C 0 0 0 0 0 0 3.0414 0.1084 -0.5163 C 0 0 0 0 0 0 2.4619 1.3345 -0.1770 N 0 0 0 0 0 0 1.1379 1.7127 -0.1414 C 0 0 0 0 0 0 -0.0996 1.0914 -0.4302 C 0 0 0 0 0 0 -1.2964 1.8145 -0.2657 C 0 0 0 0 0 0 -1.2616 3.1492 0.1810 C 0 0 0 0 0 0 -0.0270 3.7667 0.4590 C 0 0 0 0 0 0 1.1832 3.0590 0.2983 C 0 0 0 0 0 0 2.4810 3.4858 0.5082 N 0 0 0 0 0 0 3.2676 2.4466 0.2100 C 0 0 0 0 0 0 4.6816 2.3645 0.2453 C 0 0 0 0 0 0 5.4781 3.5283 0.6414 C 0 0 0 0 0 0 6.1210 4.4394 0.9544 N 0 0 0 0 0 0 2.2210 -0.9010 -0.8329 N 0 0 0 0 0 0 5.0999 -1.2274 -0.8064 C 0 0 0 0 0 0 5.6033 -2.2361 -1.0696 N 0 0 0 0 0 0 9.6250 0.3411 4.3604 H 0 0 0 0 0 0 8.4274 1.4320 3.6741 H 0 0 0 0 0 0 8.1513 -0.3276 3.6717 H 0 0 0 0 0 0 6.8609 0.6369 2.0229 H 0 0 0 0 0 0 7.0204 1.3791 -2.2074 H 0 0 0 0 0 0 11.1355 -1.2020 0.9537 H 0 0 0 0 0 0 10.9931 -1.3239 -0.8085 H 0 0 0 0 0 0 12.4900 -0.7494 -0.0769 H 0 0 0 0 0 0 -0.1712 0.0781 -0.7888 H 0 0 0 0 0 0 -2.2450 1.3470 -0.4866 H 0 0 0 0 0 0 -2.1797 3.7040 0.3058 H 0 0 0 0 0 0 0.0031 4.7919 0.7954 H 0 0 0 0 0 0 1.2592 -0.7302 -0.5877 H 0 0 0 0 0 0 2.5368 -1.8575 -0.8020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 12 24 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 3 0 0 0 M END > ZINC00715132 > 26.6297 > 5.28966e-05 > 1 > ZINC00715132-288 $$$$ ZINC00715132 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.8806 -0.0084 3.5043 C 0 0 0 0 0 0 9.5817 0.2994 2.3090 O 0 0 0 0 0 0 8.8620 0.6054 1.1730 C 0 0 0 0 0 0 7.4472 0.6948 1.1387 C 0 0 0 0 0 0 6.7652 1.0256 -0.0531 C 0 0 0 0 0 0 7.5152 1.2662 -1.2224 C 0 0 0 0 0 0 8.9183 1.1849 -1.2041 C 0 0 0 0 0 0 9.5935 0.8513 -0.0125 C 0 0 0 0 0 0 10.9629 0.7984 -0.0103 O 0 0 0 0 0 0 11.4855 -0.5203 -0.0432 C 0 0 0 0 0 0 9.8844 1.5225 -2.8088 Br 0 0 0 0 0 0 5.2880 1.1228 -0.0804 C 0 0 0 0 0 0 4.4740 -0.0293 -0.2658 C 0 0 0 0 0 0 3.0555 0.1219 -0.2967 C 0 0 0 0 0 0 2.4310 1.3792 -0.1415 N 0 0 0 0 0 0 1.1101 1.8136 -0.1168 C 0 0 0 0 0 0 -0.0896 1.1042 -0.2355 C 0 0 0 0 0 0 -1.2872 1.8489 -0.1710 C 0 0 0 0 0 0 -1.2775 3.2473 0.0072 C 0 0 0 0 0 0 -0.0666 3.9585 0.1314 C 0 0 0 0 0 0 1.1012 3.2031 0.0654 C 0 0 0 0 0 0 3.2174 2.4386 0.0282 C 0 0 0 0 0 0 4.6402 2.3769 0.0691 C 0 0 0 0 0 0 5.3996 3.6067 0.2693 C 0 0 0 0 0 0 5.9830 4.5887 0.4288 N 0 0 0 0 0 0 2.2494 -0.9404 -0.4838 N 0 0 0 0 0 0 5.1049 -1.3431 -0.4262 C 0 0 0 0 0 0 5.6015 -2.3789 -0.5517 N 0 0 0 0 0 0 9.5987 -0.2538 4.2869 H 0 0 0 0 0 0 8.2934 0.8420 3.8526 H 0 0 0 0 0 0 8.2286 -0.8732 3.3739 H 0 0 0 0 0 0 6.8658 0.5121 2.0294 H 0 0 0 0 0 0 7.0256 1.5181 -2.1518 H 0 0 0 0 0 0 11.2270 -1.0822 0.8547 H 0 0 0 0 0 0 11.1206 -1.0668 -0.9141 H 0 0 0 0 0 0 12.5727 -0.4784 -0.1076 H 0 0 0 0 0 0 -0.1409 0.0352 -0.3661 H 0 0 0 0 0 0 -2.2360 1.3346 -0.2589 H 0 0 0 0 0 0 -2.2178 3.7822 0.0516 H 0 0 0 0 0 0 -0.0646 5.0309 0.2710 H 0 0 0 0 0 0 1.2533 -0.8733 -0.6148 H 0 0 0 0 0 0 2.6242 -1.8753 -0.6214 H 0 0 0 0 0 0 2.4583 3.5446 0.1514 N 0 3 0 0 0 0 2.8251 4.4807 0.2869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 43 2 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 3 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00715132 > 91.4484 > 3.84741e-05 > 1 > ZINC00715132-289 $$$$ ZINC00715683 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.3519 7.0062 2.4530 C 0 0 0 0 0 0 5.1175 6.2504 1.9587 C 0 0 0 0 0 0 4.2242 6.0957 3.0507 O 0 0 0 0 0 0 3.0548 5.3891 2.8541 C 0 0 0 0 0 0 2.6467 4.8838 1.5939 C 0 0 0 0 0 0 1.4429 4.1630 1.4593 C 0 0 0 0 0 0 0.6385 3.9442 2.5951 C 0 0 0 0 0 0 1.0316 4.4470 3.8478 C 0 0 0 0 0 0 2.2401 5.1738 3.9897 C 0 0 0 0 0 0 2.6944 5.6967 5.1842 O 0 0 0 0 0 0 1.9942 5.5418 6.3372 C 0 0 0 0 0 0 0.7671 6.1154 6.2608 F 0 0 0 0 0 0 1.8556 4.2334 6.6687 F 0 0 0 0 0 0 1.0184 3.6185 0.0982 C 0 0 1 0 0 0 1.7115 3.9852 -0.6608 H 0 0 0 0 0 0 1.0464 2.0944 0.0372 C 0 0 0 0 0 0 -0.0726 1.3673 -0.1549 C 0 0 0 0 0 0 -0.0392 -0.0922 -0.1991 C 0 0 0 0 0 0 -1.1959 -0.8823 -0.3677 C 0 0 0 0 0 0 -1.0897 -2.2866 -0.3921 C 0 0 0 0 0 0 0.1703 -2.8995 -0.2474 C 0 0 0 0 0 0 1.3237 -2.1083 -0.0790 C 0 0 0 0 0 0 1.2236 -0.7027 -0.0540 C 0 0 0 0 0 0 2.3681 0.0479 0.1053 O 0 0 0 0 0 0 2.3769 1.4198 0.1352 C 0 0 0 0 0 0 3.4356 2.0414 0.2123 O 0 0 0 0 0 0 -1.3076 1.9444 -0.3460 O 0 0 0 0 0 0 -1.4128 3.3071 -0.4865 C 0 0 0 0 0 0 -0.3573 4.1324 -0.2978 C 0 0 0 0 0 0 -0.4675 5.5445 -0.4837 C 0 0 0 0 0 0 -0.5864 6.6817 -0.6676 N 0 0 0 0 0 0 -2.6928 3.6938 -0.8343 N 0 0 0 0 0 0 6.0778 7.9877 2.8403 H 0 0 0 0 0 0 6.8488 6.4574 3.2532 H 0 0 0 0 0 0 7.0710 7.1507 1.6469 H 0 0 0 0 0 0 5.4162 5.2762 1.5679 H 0 0 0 0 0 0 4.6417 6.8133 1.1542 H 0 0 0 0 0 0 3.2551 5.0302 0.7150 H 0 0 0 0 0 0 -0.2855 3.3891 2.5144 H 0 0 0 0 0 0 0.3864 4.2599 4.6922 H 0 0 0 0 0 0 2.5389 6.0315 7.1430 H 0 0 0 0 0 0 -2.1646 -0.4164 -0.4765 H 0 0 0 0 0 0 -1.9747 -2.8936 -0.5206 H 0 0 0 0 0 0 0.2531 -3.9768 -0.2655 H 0 0 0 0 0 0 2.2896 -2.5800 0.0310 H 0 0 0 0 0 0 -2.9662 4.6605 -0.9625 H 0 0 0 0 0 0 -3.4349 3.0158 -0.9423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 3 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M END > ZINC00715683 > 14_R_16_29_6_15 > 36.039 > 0.000118849 > 1 > 14_R_16_29_6_15 > 14_R_16_29_6_15 > ZINC00715683-290 $$$$ ZINC00715886 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.1641 6.3990 -2.0049 C 0 0 0 0 0 0 -3.5999 7.2121 -0.7964 C 0 0 0 0 0 0 -4.4486 8.3228 -0.9893 C 0 0 0 0 0 0 -4.8704 9.0963 0.1071 C 0 0 0 0 0 0 -4.4481 8.7595 1.4052 C 0 0 0 0 0 0 -3.6023 7.6530 1.6075 C 0 0 0 0 0 0 -3.1628 6.8739 0.5093 C 0 0 0 0 0 0 -2.3242 5.7340 0.6515 N 0 0 0 0 0 0 -1.5344 5.3557 1.6726 C 0 0 0 0 0 0 -1.4137 5.9687 2.7297 O 0 0 0 0 0 0 -0.7401 4.0599 1.4860 C 0 0 0 0 0 0 -0.5679 3.5128 -0.2478 S 0 0 0 0 0 0 0.1815 1.9036 -0.1853 C 0 0 0 0 0 0 0.1572 1.0323 -1.2172 C 0 0 0 0 0 0 0.8265 -0.3315 -1.1111 C 0 0 2 0 0 0 0.1492 -1.0383 -1.5927 H 0 0 0 0 0 0 0.9715 -0.7756 0.3677 C 0 0 0 0 0 0 1.2895 0.3777 1.3300 C 0 0 0 0 0 0 1.8993 0.1726 2.3729 O 0 0 0 0 0 0 0.8303 1.5985 1.0173 N 0 0 0 0 0 0 2.1287 -0.3624 -1.8585 C 0 0 0 0 0 0 2.5186 -1.2841 -2.7975 C 0 0 0 0 0 0 3.8200 -1.0370 -3.3238 C 0 0 0 0 0 0 4.4111 0.0709 -2.7776 C 0 0 0 0 0 0 3.3796 0.8340 -1.6021 S 0 0 0 0 0 0 -0.5415 1.3260 -2.4288 C 0 0 0 0 0 0 -1.1426 1.5559 -3.3914 N 0 0 0 0 0 0 -3.5290 5.3743 -1.9299 H 0 0 0 0 0 0 -3.5531 6.8230 -2.9310 H 0 0 0 0 0 0 -2.0764 6.3792 -2.0819 H 0 0 0 0 0 0 -4.7824 8.5898 -1.9816 H 0 0 0 0 0 0 -5.5199 9.9460 -0.0470 H 0 0 0 0 0 0 -4.7741 9.3480 2.2504 H 0 0 0 0 0 0 -3.3108 7.4191 2.6200 H 0 0 0 0 0 0 -2.2563 5.1496 -0.1671 H 0 0 0 0 0 0 -1.2356 3.2782 2.0624 H 0 0 0 0 0 0 0.2508 4.2038 1.9175 H 0 0 0 0 0 0 0.0257 -1.1972 0.7087 H 0 0 0 0 0 0 1.7130 -1.5691 0.4693 H 0 0 0 0 0 0 1.0185 2.3380 1.6755 H 0 0 0 0 0 0 1.9210 -2.1226 -3.1258 H 0 0 0 0 0 0 4.2697 -1.6731 -4.0733 H 0 0 0 0 0 0 5.3871 0.4850 -2.9888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00715886 > 15_S_21_14_17_16 > 9.29312 > 8.17402e-05 > 1 > 15_S_21_14_17_16 > 15_S_21_14_17_16 > ZINC00715886-291 $$$$ ZINC00715888 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.0610 -3.7855 -2.9166 C 0 0 0 0 0 0 6.8422 -3.2092 -4.0848 C 0 0 0 0 0 0 7.5788 -4.0890 -4.9064 C 0 0 0 0 0 0 8.3147 -3.5977 -5.9997 C 0 0 0 0 0 0 8.3125 -2.2206 -6.2817 C 0 0 0 0 0 0 7.5783 -1.3364 -5.4697 C 0 0 0 0 0 0 6.8448 -1.8173 -4.3573 C 0 0 0 0 0 0 6.0677 -0.9562 -3.5315 N 0 0 0 0 0 0 6.2753 0.3458 -3.2564 C 0 0 0 0 0 0 7.2038 1.0150 -3.7047 O 0 0 0 0 0 0 5.2815 1.0133 -2.3092 C 0 0 0 0 0 0 5.5884 0.5981 -0.5622 S 0 0 0 0 0 0 3.9811 0.6136 0.1773 C 0 0 0 0 0 0 2.9569 -0.1870 -0.1860 C 0 0 0 0 0 0 1.5996 -0.0848 0.4934 C 0 0 1 0 0 0 1.2472 -1.1087 0.6253 H 0 0 0 0 0 0 1.7206 0.5438 1.9067 C 0 0 0 0 0 0 2.7976 1.6341 2.0194 C 0 0 0 0 0 0 2.7041 2.5158 2.8656 O 0 0 0 0 0 0 3.8616 1.5501 1.2063 N 0 0 0 0 0 0 0.6129 0.6336 -0.3810 C 0 0 0 0 0 0 -0.6494 0.2143 -0.7186 C 0 0 0 0 0 0 -1.3379 1.1275 -1.5694 C 0 0 0 0 0 0 -0.5934 2.2370 -1.8692 C 0 0 0 0 0 0 0.9706 2.1846 -1.1085 S 0 0 0 0 0 0 3.1236 -1.1778 -1.1984 C 0 0 0 0 0 0 3.3416 -1.9370 -2.0458 N 0 0 0 0 0 0 4.9998 -3.8291 -3.1612 H 0 0 0 0 0 0 6.3919 -4.7975 -2.6824 H 0 0 0 0 0 0 6.1915 -3.1833 -2.0173 H 0 0 0 0 0 0 7.5831 -5.1499 -4.7024 H 0 0 0 0 0 0 8.8773 -4.2771 -6.6237 H 0 0 0 0 0 0 8.8711 -1.8388 -7.1237 H 0 0 0 0 0 0 7.5852 -0.2869 -5.7237 H 0 0 0 0 0 0 5.3023 -1.4045 -3.0443 H 0 0 0 0 0 0 4.2701 0.7439 -2.6088 H 0 0 0 0 0 0 5.3514 2.0956 -2.4227 H 0 0 0 0 0 0 0.7587 0.9261 2.2509 H 0 0 0 0 0 0 2.0100 -0.2311 2.6169 H 0 0 0 0 0 0 4.6068 2.2183 1.3379 H 0 0 0 0 0 0 -1.1031 -0.7095 -0.3886 H 0 0 0 0 0 0 -2.3419 0.9410 -1.9239 H 0 0 0 0 0 0 -0.8673 3.0839 -2.4832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00715888 > 15_R_21_14_17_16 > 7.52336 > 9.09471e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC00715888-292 $$$$ ZINC00715890 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.1915 3.5487 0.5164 C 0 0 0 0 0 0 1.3815 2.0762 0.2166 C 0 0 0 0 0 0 0.8077 1.5089 -0.9382 C 0 0 0 0 0 0 0.9793 0.1394 -1.2179 C 0 0 0 0 0 0 1.7237 -0.6828 -0.3376 C 0 0 0 0 0 0 2.3012 -0.1048 0.8133 C 0 0 0 0 0 0 2.1291 1.2645 1.0921 C 0 0 0 0 0 0 1.9588 -2.0685 -0.5515 N 0 0 0 0 0 0 1.3507 -2.9305 -1.3870 C 0 0 0 0 0 0 0.4325 -2.6365 -2.1474 O 0 0 0 0 0 0 1.8490 -4.3788 -1.3792 C 0 0 0 0 0 0 2.9309 -4.8182 0.0250 S 0 0 0 0 0 0 3.4964 -6.4749 -0.2827 C 0 0 0 0 0 0 4.5175 -7.0487 0.3906 C 0 0 0 0 0 0 4.9537 -8.4767 0.0911 C 0 0 2 0 0 0 6.0442 -8.4715 0.1213 H 0 0 0 0 0 0 4.5403 -8.9049 -1.3407 C 0 0 0 0 0 0 3.1797 -8.3477 -1.7821 C 0 0 0 0 0 0 2.4992 -8.9410 -2.6107 O 0 0 0 0 0 0 2.7914 -7.1687 -1.2740 N 0 0 0 0 0 0 4.4705 -9.4301 1.1461 C 0 0 0 0 0 0 5.2259 -10.3374 1.8457 C 0 0 0 0 0 0 4.4679 -11.1007 2.7808 C 0 0 0 0 0 0 3.1393 -10.7687 2.7826 C 0 0 0 0 0 0 2.7915 -9.5101 1.6324 S 0 0 0 0 0 0 5.2672 -6.3299 1.3723 C 0 0 0 0 0 0 5.8985 -5.7358 2.1398 N 0 0 0 0 0 0 1.1007 4.1248 -0.4049 H 0 0 0 0 0 0 0.2867 3.6984 1.1059 H 0 0 0 0 0 0 2.0377 3.9453 1.0781 H 0 0 0 0 0 0 0.2329 2.1203 -1.6187 H 0 0 0 0 0 0 0.5331 -0.2522 -2.1192 H 0 0 0 0 0 0 2.8791 -0.7070 1.4993 H 0 0 0 0 0 0 2.5733 1.6877 1.9815 H 0 0 0 0 0 0 2.6551 -2.4883 0.0458 H 0 0 0 0 0 0 0.9773 -5.0336 -1.3784 H 0 0 0 0 0 0 2.3852 -4.5519 -2.3128 H 0 0 0 0 0 0 5.2678 -8.5170 -2.0539 H 0 0 0 0 0 0 4.5579 -9.9903 -1.4473 H 0 0 0 0 0 0 1.9133 -6.7998 -1.6025 H 0 0 0 0 0 0 6.2900 -10.4809 1.7227 H 0 0 0 0 0 0 4.9185 -11.8560 3.4091 H 0 0 0 0 0 0 2.3434 -11.1851 3.3841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00715890 > 15_S_21_14_17_16 > 11.536 > 9.16738e-05 > 1 > 15_S_21_14_17_16 > 15_S_21_14_17_16 > ZINC00715890-293 $$$$ ZINC00715892 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.4092 -3.2141 -7.0924 C 0 0 0 0 0 0 9.2857 -2.9851 -6.1027 C 0 0 0 0 0 0 8.9979 -3.9541 -5.1214 C 0 0 0 0 0 0 7.9528 -3.7452 -4.2011 C 0 0 0 0 0 0 7.1838 -2.5571 -4.2494 C 0 0 0 0 0 0 7.4711 -1.5968 -5.2431 C 0 0 0 0 0 0 8.5163 -1.8067 -6.1628 C 0 0 0 0 0 0 6.1029 -2.2734 -3.3705 N 0 0 0 0 0 0 5.7641 -2.8486 -2.2021 C 0 0 0 0 0 0 6.3780 -3.7714 -1.6737 O 0 0 0 0 0 0 4.5218 -2.3039 -1.4906 C 0 0 0 0 0 0 3.8997 -0.7101 -2.1295 S 0 0 0 0 0 0 2.3837 -0.3842 -1.2607 C 0 0 0 0 0 0 1.4975 0.5618 -1.6415 C 0 0 0 0 0 0 0.2177 0.8043 -0.8525 C 0 0 1 0 0 0 -0.5668 0.9666 -1.5930 H 0 0 0 0 0 0 -0.1847 -0.4473 -0.0305 C 0 0 0 0 0 0 1.0115 -1.2129 0.5521 C 0 0 0 0 0 0 0.8912 -1.8787 1.5738 O 0 0 0 0 0 0 2.1697 -1.1724 -0.1232 N 0 0 0 0 0 0 0.3186 2.0449 -0.0123 C 0 0 0 0 0 0 -0.5681 3.0918 0.0220 C 0 0 0 0 0 0 -0.1878 4.1236 0.9289 C 0 0 0 0 0 0 0.9856 3.8509 1.5801 C 0 0 0 0 0 0 1.6480 2.3175 1.0924 S 0 0 0 0 0 0 1.6911 1.3384 -2.8256 C 0 0 0 0 0 0 1.8290 1.9407 -3.8047 N 0 0 0 0 0 0 10.8438 -2.2677 -7.4154 H 0 0 0 0 0 0 11.2039 -3.8132 -6.6468 H 0 0 0 0 0 0 10.0349 -3.7389 -7.9716 H 0 0 0 0 0 0 9.5752 -4.8659 -5.0690 H 0 0 0 0 0 0 7.7588 -4.5174 -3.4724 H 0 0 0 0 0 0 6.8955 -0.6850 -5.3085 H 0 0 0 0 0 0 8.7236 -1.0587 -6.9144 H 0 0 0 0 0 0 5.5243 -1.4895 -3.6323 H 0 0 0 0 0 0 4.7612 -2.1968 -0.4324 H 0 0 0 0 0 0 3.7350 -3.0545 -1.5720 H 0 0 0 0 0 0 -0.8905 -0.1887 0.7600 H 0 0 0 0 0 0 -0.7019 -1.1519 -0.6820 H 0 0 0 0 0 0 2.9339 -1.7104 0.2533 H 0 0 0 0 0 0 -1.4712 3.1562 -0.5682 H 0 0 0 0 0 0 -0.7814 5.0159 1.0694 H 0 0 0 0 0 0 1.5008 4.4517 2.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00715892 > 15_R_21_14_17_16 > 11.5342 > 7.56967e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC00715892-294 $$$$ ZINC00715893 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.0280 -9.7017 -1.5111 C 0 0 0 0 0 0 -4.3964 -8.3124 -1.6139 C 0 0 0 0 0 0 -4.6016 -7.6366 -0.3820 O 0 0 0 0 0 0 -4.1176 -6.3535 -0.2503 C 0 0 0 0 0 0 -4.3470 -5.7090 0.9801 C 0 0 0 0 0 0 -3.8901 -4.3971 1.2086 C 0 0 0 0 0 0 -3.1932 -3.6984 0.1950 C 0 0 0 0 0 0 -2.9529 -4.3447 -1.0353 C 0 0 0 0 0 0 -3.4115 -5.6570 -1.2609 C 0 0 0 0 0 0 -2.6828 -2.3801 0.3448 N 0 0 0 0 0 0 -2.9724 -1.4409 1.2642 C 0 0 0 0 0 0 -3.7794 -1.5850 2.1781 O 0 0 0 0 0 0 -2.2363 -0.1026 1.1503 C 0 0 0 0 0 0 -1.3735 0.1722 -0.4356 S 0 0 0 0 0 0 -0.4700 1.6917 -0.2528 C 0 0 0 0 0 0 0.5027 2.0848 -1.1040 C 0 0 0 0 0 0 1.2379 3.4034 -0.9040 C 0 0 2 0 0 0 2.2864 3.2011 -1.1276 H 0 0 0 0 0 0 1.1696 3.8696 0.5733 C 0 0 0 0 0 0 -0.1697 3.5593 1.2564 C 0 0 0 0 0 0 -0.5732 4.2488 2.1855 O 0 0 0 0 0 0 -0.8500 2.4810 0.8397 N 0 0 0 0 0 0 0.7575 4.4503 -1.8676 C 0 0 0 0 0 0 1.5296 5.2207 -2.7004 C 0 0 0 0 0 0 0.7699 6.1280 -3.4949 C 0 0 0 0 0 0 -0.5760 6.0419 -3.2572 C 0 0 0 0 0 0 -0.9381 4.8430 -2.0491 S 0 0 0 0 0 0 0.9225 1.2622 -2.1947 C 0 0 0 0 0 0 1.2864 0.5771 -3.0542 N 0 0 0 0 0 0 -4.8956 -10.2612 -2.4371 H 0 0 0 0 0 0 -4.5751 -10.2766 -0.7032 H 0 0 0 0 0 0 -6.0974 -9.6295 -1.3119 H 0 0 0 0 0 0 -4.8580 -7.7594 -2.4335 H 0 0 0 0 0 0 -3.3298 -8.4090 -1.8223 H 0 0 0 0 0 0 -4.8802 -6.2304 1.7613 H 0 0 0 0 0 0 -4.0836 -3.9554 2.1741 H 0 0 0 0 0 0 -2.4170 -3.8385 -1.8250 H 0 0 0 0 0 0 -3.2074 -6.1076 -2.2197 H 0 0 0 0 0 0 -2.0415 -2.0760 -0.3725 H 0 0 0 0 0 0 -1.5142 -0.0485 1.9657 H 0 0 0 0 0 0 -2.9630 0.6951 1.3060 H 0 0 0 0 0 0 1.9289 3.3415 1.1504 H 0 0 0 0 0 0 1.4032 4.9314 0.6621 H 0 0 0 0 0 0 -1.7087 2.2712 1.3232 H 0 0 0 0 0 0 2.6068 5.1669 -2.7697 H 0 0 0 0 0 0 1.2322 6.8026 -4.2018 H 0 0 0 0 0 0 -1.3764 6.6080 -3.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 28 29 3 0 0 0 M END > ZINC00715893 > 17_S_23_16_19_18 > 10.2669 > 9.0258e-05 > 1 > 17_S_23_16_19_18 > 17_S_23_16_19_18 > ZINC00715893-295 $$$$ ZINC00715895 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3082 1.4345 0.2986 C 0 0 0 0 0 0 -0.8446 1.7536 0.6081 C 0 0 0 0 0 0 -0.1646 1.9663 -0.6202 O 0 0 0 0 0 0 1.1767 2.2779 -0.5809 C 0 0 0 0 0 0 1.9376 2.3901 0.6081 C 0 0 0 0 0 0 3.3072 2.7130 0.5505 C 0 0 0 0 0 0 3.9438 2.9369 -0.6880 C 0 0 0 0 0 0 3.1865 2.8155 -1.8768 C 0 0 0 0 0 0 1.8177 2.4922 -1.8158 C 0 0 0 0 0 0 5.3317 3.2430 -0.6569 N 0 0 0 0 0 0 6.1252 3.7538 -1.6164 C 0 0 0 0 0 0 5.7483 4.0583 -2.7444 O 0 0 0 0 0 0 7.6004 3.9655 -1.2624 C 0 0 0 0 0 0 7.9886 3.8709 0.5196 S 0 0 0 0 0 0 9.7581 3.9749 0.6487 C 0 0 0 0 0 0 10.4405 3.6650 1.7727 C 0 0 0 0 0 0 11.9578 3.7823 1.8297 C 0 0 1 0 0 0 12.3073 2.9093 2.3827 H 0 0 0 0 0 0 12.5838 3.7042 0.4132 C 0 0 0 0 0 0 11.7428 4.3920 -0.6713 C 0 0 0 0 0 0 12.2715 4.8482 -1.6782 O 0 0 0 0 0 0 10.4123 4.4254 -0.5045 N 0 0 0 0 0 0 12.3847 5.0063 2.5881 C 0 0 0 0 0 0 13.2752 5.0611 3.6308 C 0 0 0 0 0 0 13.4699 6.3791 4.1375 C 0 0 0 0 0 0 12.7266 7.3176 3.4728 C 0 0 0 0 0 0 11.7714 6.6004 2.2074 S 0 0 0 0 0 0 9.7803 3.1641 2.9370 C 0 0 0 0 0 0 9.2472 2.7227 3.8653 N 0 0 0 0 0 0 -2.3895 0.5403 -0.3197 H 0 0 0 0 0 0 -2.8734 1.2626 1.2145 H 0 0 0 0 0 0 -2.7807 2.2570 -0.2387 H 0 0 0 0 0 0 -0.3954 0.9219 1.1531 H 0 0 0 0 0 0 -0.7882 2.6453 1.2345 H 0 0 0 0 0 0 1.4943 2.2325 1.5789 H 0 0 0 0 0 0 3.8619 2.7915 1.4741 H 0 0 0 0 0 0 3.6294 2.9581 -2.8505 H 0 0 0 0 0 0 1.2502 2.4053 -2.7307 H 0 0 0 0 0 0 5.7894 3.1057 0.2318 H 0 0 0 0 0 0 8.1828 3.2144 -1.7968 H 0 0 0 0 0 0 7.9007 4.9419 -1.6434 H 0 0 0 0 0 0 13.6011 4.0978 0.4103 H 0 0 0 0 0 0 12.6609 2.6588 0.1135 H 0 0 0 0 0 0 9.8727 4.8481 -1.2430 H 0 0 0 0 0 0 13.7915 4.2082 4.0480 H 0 0 0 0 0 0 14.1398 6.5880 4.9596 H 0 0 0 0 0 0 12.6818 8.3840 3.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 28 29 3 0 0 0 M END > ZINC00715895 > 17_R_23_16_19_18 > 10.2669 > 8.76188e-05 > 1 > 17_R_23_16_19_18 > 17_R_23_16_19_18 > ZINC00715895-296 $$$$ ZINC00719256 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9478 2.6974 2.2771 C 0 0 0 0 0 0 3.1557 2.3903 1.0072 C 0 0 0 0 0 0 1.8215 1.9080 1.0974 C 0 0 0 0 0 0 1.1078 1.5737 -0.0818 C 0 0 0 0 0 0 1.7044 1.7841 -1.3493 C 0 0 0 0 0 0 3.0178 2.2768 -1.4336 C 0 0 0 0 0 0 3.7556 2.5664 -0.2665 C 0 0 0 0 0 0 5.0725 3.0914 -0.3571 N 0 0 0 0 0 0 6.0448 2.7216 -1.2068 C 0 0 0 0 0 0 5.9046 1.8920 -2.1034 O 0 0 0 0 0 0 7.3465 3.4500 -1.0313 C 0 0 0 0 0 0 7.8267 3.7989 0.2524 C 0 0 0 0 0 0 9.0575 4.4702 0.3976 C 0 0 0 0 0 0 9.8362 4.7973 -0.7401 C 0 0 0 0 0 0 9.3605 4.4323 -2.0144 C 0 0 0 0 0 0 8.1319 3.7600 -2.1612 C 0 0 0 0 0 0 11.0473 5.4517 -0.6907 O 0 0 0 0 0 0 11.5611 5.8185 0.5810 C 0 0 0 0 0 0 0.8505 1.4210 -2.8958 S 0 0 0 0 0 0 -0.5094 1.9835 -2.8412 O 0 0 0 0 0 0 1.7361 1.7913 -4.0130 O 0 0 0 0 0 0 0.7301 -0.3664 -2.8883 C 0 0 0 0 0 0 1.8366 -1.1361 -3.3007 C 0 0 0 0 0 0 1.7554 -2.5435 -3.2768 C 0 0 0 0 0 0 0.5726 -3.1741 -2.8398 C 0 0 0 0 0 0 -0.5312 -2.4006 -2.4271 C 0 0 0 0 0 0 -0.4535 -0.9931 -2.4499 C 0 0 0 0 0 0 0.4770 -4.8951 -2.8065 Cl 0 0 0 0 0 0 -0.1427 1.0322 0.0281 O 0 0 0 0 0 0 1.1559 1.7327 2.4604 C 0 0 0 0 0 0 3.7120 3.6998 2.6354 H 0 0 0 0 0 0 3.7188 1.9857 3.0699 H 0 0 0 0 0 0 5.0247 2.6307 2.1294 H 0 0 0 0 0 0 3.4518 2.4348 -2.4105 H 0 0 0 0 0 0 5.3456 3.7588 0.3444 H 0 0 0 0 0 0 7.2672 3.5429 1.1396 H 0 0 0 0 0 0 9.3877 4.7182 1.3945 H 0 0 0 0 0 0 9.9487 4.6681 -2.8894 H 0 0 0 0 0 0 7.7890 3.4817 -3.1485 H 0 0 0 0 0 0 10.8940 6.5111 1.0959 H 0 0 0 0 0 0 11.7311 4.9434 1.2096 H 0 0 0 0 0 0 12.5196 6.3207 0.4499 H 0 0 0 0 0 0 2.7374 -0.6416 -3.6368 H 0 0 0 0 0 0 2.5984 -3.1397 -3.5943 H 0 0 0 0 0 0 -1.4359 -2.8871 -2.0931 H 0 0 0 0 0 0 -1.2905 -0.3874 -2.1322 H 0 0 0 0 0 0 -0.5018 1.0760 0.8997 H 0 0 0 0 0 0 1.4319 0.7703 2.8925 H 0 0 0 0 0 0 1.4530 2.5200 3.1530 H 0 0 0 0 0 0 0.0694 1.7842 2.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00719256 > 36.993 > 7.34546e-05 > 1 > ZINC00719256-297 $$$$ ZINC00719267 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.8917 1.4297 -2.5972 C 0 0 0 0 0 0 1.6583 1.7315 -1.3212 C 0 0 0 0 0 0 2.9926 2.1612 -1.3987 C 0 0 0 0 0 0 3.7354 2.4386 -0.2303 C 0 0 0 0 0 0 3.1260 2.2945 1.0457 C 0 0 0 0 0 0 1.7582 1.8886 1.1262 C 0 0 0 0 0 0 1.0343 1.5980 -0.0652 C 0 0 0 0 0 0 -0.2739 1.1921 -0.0541 O 0 0 0 0 0 0 0.9210 1.6666 2.7303 S 0 0 0 0 0 0 1.4578 2.6272 3.7082 O 0 0 0 0 0 0 -0.5339 1.6284 2.4967 O 0 0 0 0 0 0 1.4154 0.0153 3.2244 C 0 0 0 0 0 0 0.9404 -1.0945 2.4995 C 0 0 0 0 0 0 1.3373 -2.3958 2.8675 C 0 0 0 0 0 0 2.2105 -2.5943 3.9677 C 0 0 0 0 0 0 2.6703 -1.4721 4.6876 C 0 0 0 0 0 0 2.2765 -0.1695 4.3230 C 0 0 0 0 0 0 2.6503 -3.8269 4.3950 O 0 0 0 0 0 0 2.1931 -4.9802 3.7034 C 0 0 0 0 0 0 3.9504 2.5679 2.3044 C 0 0 0 0 0 0 5.0709 2.9235 -0.3193 N 0 0 0 0 0 0 6.0207 2.6085 -1.2166 C 0 0 0 0 0 0 5.8523 1.8742 -2.1877 O 0 0 0 0 0 0 7.3427 3.2885 -0.9974 C 0 0 0 0 0 0 7.8463 3.5137 0.3066 C 0 0 0 0 0 0 9.0963 4.1395 0.4880 C 0 0 0 0 0 0 9.8574 4.5359 -0.6278 C 0 0 0 0 0 0 9.3717 4.3004 -1.9274 C 0 0 0 0 0 0 8.1225 3.6744 -2.1106 C 0 0 0 0 0 0 11.3858 5.3013 -0.4014 Cl 0 0 0 0 0 0 0.0336 2.0964 -2.6871 H 0 0 0 0 0 0 1.5141 1.5534 -3.4835 H 0 0 0 0 0 0 0.5241 0.4033 -2.5820 H 0 0 0 0 0 0 3.4381 2.2852 -2.3754 H 0 0 0 0 0 0 -0.6981 1.3514 0.7925 H 0 0 0 0 0 0 0.2727 -0.9451 1.6630 H 0 0 0 0 0 0 0.9567 -3.2246 2.2902 H 0 0 0 0 0 0 3.3294 -1.6164 5.5316 H 0 0 0 0 0 0 2.6248 0.6837 4.8870 H 0 0 0 0 0 0 2.6231 -5.8696 4.1639 H 0 0 0 0 0 0 1.1076 -5.0737 3.7575 H 0 0 0 0 0 0 2.5041 -4.9679 2.6579 H 0 0 0 0 0 0 3.6919 3.5421 2.7213 H 0 0 0 0 0 0 3.7724 1.8106 3.0641 H 0 0 0 0 0 0 5.0255 2.5498 2.1378 H 0 0 0 0 0 0 5.3771 3.5293 0.4236 H 0 0 0 0 0 0 7.2928 3.1970 1.1780 H 0 0 0 0 0 0 9.4797 4.3108 1.4835 H 0 0 0 0 0 0 9.9601 4.5965 -2.7837 H 0 0 0 0 0 0 7.7594 3.4885 -3.1123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00719267 > 44.8425 > 0.000125169 > 1 > ZINC00719267-298 $$$$ ZINC00719305 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.1321 -2.5902 -3.4088 C 0 0 0 0 0 0 -0.5381 -2.0576 -2.1229 C 0 0 0 0 0 0 0.2083 -2.9014 -1.2803 C 0 0 0 0 0 0 0.7601 -2.3821 -0.0882 C 0 0 0 0 0 0 0.5505 -1.0150 0.2437 C 0 0 0 0 0 0 0.9494 -0.1627 1.3518 C 0 0 0 0 0 0 0.5029 1.1396 1.2363 C 0 0 0 0 0 0 -0.4232 1.3953 -0.2208 S 0 0 0 0 0 0 -0.2210 -0.2785 -0.7113 C 0 0 0 0 0 0 -0.7668 -0.7542 -1.8694 N 0 0 0 0 0 0 0.6727 2.2867 2.1939 C 0 0 1 0 0 0 1.3852 2.0160 2.9722 H 0 0 0 0 0 0 1.2477 3.5343 1.5201 C 0 0 0 0 0 0 0.6260 4.8001 1.6442 C 0 0 0 0 0 0 1.1771 5.9323 1.0124 C 0 0 0 0 0 0 2.3571 5.8135 0.2545 C 0 0 0 0 0 0 2.9889 4.5621 0.1333 C 0 0 0 0 0 0 2.4380 3.4308 0.7655 C 0 0 0 0 0 0 -0.5494 2.5322 2.8560 O 0 0 0 0 0 0 1.6723 -0.6637 2.4661 N 0 0 0 0 0 0 2.9355 -0.3540 2.7841 C 0 0 0 0 0 0 3.5809 0.5303 2.2258 O 0 0 0 0 0 0 3.5125 -1.1528 3.8813 C 0 0 0 0 0 0 4.7230 -1.0575 4.5111 C 0 0 0 0 0 0 4.7554 -2.0888 5.4914 C 0 0 0 0 0 0 3.5610 -2.7434 5.3883 C 0 0 0 0 0 0 2.7924 -2.1892 4.4098 O 0 0 0 0 0 0 1.5888 -3.2792 0.8162 C 0 0 0 0 0 0 1.6683 -4.6183 0.3499 O 0 0 0 0 0 0 2.4701 -5.4380 1.1833 C 0 0 0 0 0 0 -0.4146 -2.4874 -4.2227 H 0 0 0 0 0 0 -1.3933 -3.6438 -3.3091 H 0 0 0 0 0 0 -2.0364 -2.0430 -3.6779 H 0 0 0 0 0 0 0.3638 -3.9373 -1.5483 H 0 0 0 0 0 0 -0.2726 4.9203 2.2311 H 0 0 0 0 0 0 0.6956 6.8941 1.1132 H 0 0 0 0 0 0 2.7803 6.6821 -0.2288 H 0 0 0 0 0 0 3.8982 4.4674 -0.4425 H 0 0 0 0 0 0 2.9344 2.4756 0.6676 H 0 0 0 0 0 0 -1.1755 2.7645 2.1880 H 0 0 0 0 0 0 1.2786 -1.4345 2.9864 H 0 0 0 0 0 0 5.4857 -0.3259 4.2842 H 0 0 0 0 0 0 5.5516 -2.3205 6.1845 H 0 0 0 0 0 0 3.1186 -3.5815 5.9088 H 0 0 0 0 0 0 2.5928 -2.8581 0.8923 H 0 0 0 0 0 0 1.1477 -3.2742 1.8138 H 0 0 0 0 0 0 3.4961 -5.0701 1.2311 H 0 0 0 0 0 0 2.0683 -5.4862 2.1963 H 0 0 0 0 0 0 2.4960 -6.4519 0.7839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00719305 > 11_R_19_7_13_12 > 24.5588 > 0.000133004 > 1 > 11_R_19_7_13_12 > 11_R_19_7_13_12 > ZINC00719305-299 $$$$ ZINC00719521 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8046 -8.0738 -7.7300 C 0 0 0 0 0 0 3.8193 -8.8808 -8.3254 C 0 0 0 0 0 0 2.6330 -9.1665 -7.6260 C 0 0 0 0 0 0 2.4215 -8.6512 -6.3322 C 0 0 0 0 0 0 3.4138 -7.8328 -5.7195 C 0 0 0 0 0 0 4.6004 -7.5552 -6.4367 C 0 0 0 0 0 0 3.2899 -7.2446 -4.3682 C 0 0 0 0 0 0 2.2628 -7.4233 -3.6158 N 0 0 0 0 0 0 2.2661 -6.8324 -2.3993 N 0 0 0 0 0 0 1.2351 -6.8904 -1.5450 C 0 0 0 0 0 0 0.1817 -7.4778 -1.7797 O 0 0 0 0 0 0 1.4061 -6.1510 -0.2232 C 0 0 0 0 0 0 0.8079 -4.8113 -0.3116 N 0 0 0 0 0 0 -0.6008 -4.7153 -0.1791 C 0 0 0 0 0 0 -1.2778 -3.6017 -0.1581 N 0 0 0 0 0 0 -0.4909 -2.4789 -0.2922 C 0 0 0 0 0 0 0.8703 -2.4198 -0.4476 C 0 0 0 0 0 0 1.5986 -3.7194 -0.4666 C 0 0 0 0 0 0 2.8202 -3.7974 -0.6272 O 0 0 0 0 0 0 1.3836 -1.0884 -0.5645 C 0 0 0 0 0 0 0.3821 -0.1523 -0.4874 C 0 0 0 0 0 0 -1.1877 -0.8825 -0.2728 S 0 0 0 0 0 0 0.5706 1.3263 -0.5661 C 0 0 0 0 0 0 2.0415 1.7219 -0.3454 C 0 0 0 0 0 0 2.9988 0.7919 -1.1172 C 0 0 0 0 0 0 2.8286 -0.6914 -0.7239 C 0 0 0 0 0 0 1.2449 -8.9707 -5.7151 O 0 0 0 0 0 0 5.7168 -7.8524 -8.2655 H 0 0 0 0 0 0 3.9699 -9.2815 -9.3175 H 0 0 0 0 0 0 1.8755 -9.7864 -8.0840 H 0 0 0 0 0 0 5.3709 -6.9372 -5.9988 H 0 0 0 0 0 0 4.1200 -6.6322 -4.0117 H 0 0 0 0 0 0 3.0870 -6.2932 -2.1599 H 0 0 0 0 0 0 2.4594 -6.1285 0.0619 H 0 0 0 0 0 0 0.9153 -6.7293 0.5614 H 0 0 0 0 0 0 -1.1014 -5.6812 -0.0859 H 0 0 0 0 0 0 0.2449 1.6690 -1.5488 H 0 0 0 0 0 0 -0.0667 1.8284 0.1627 H 0 0 0 0 0 0 2.1981 2.7636 -0.6269 H 0 0 0 0 0 0 2.2731 1.6515 0.7183 H 0 0 0 0 0 0 4.0354 1.1001 -0.9782 H 0 0 0 0 0 0 2.7893 0.8976 -2.1826 H 0 0 0 0 0 0 3.3519 -0.8728 0.2155 H 0 0 0 0 0 0 3.3220 -1.3177 -1.4678 H 0 0 0 0 0 0 1.1814 -8.5756 -4.8504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00719521 > -3.82748 > 9.21469e-05 > 1 > ZINC00719521-300 $$$$ ZINC00719528 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.6593 -9.1130 -7.7308 C 0 0 0 0 0 0 1.3392 -9.3337 -8.9435 C 0 0 0 0 0 0 2.6638 -8.8835 -9.0934 C 0 0 0 0 0 0 3.2935 -8.2173 -8.0273 C 0 0 0 0 0 0 2.6320 -7.9781 -6.7841 C 0 0 0 0 0 0 1.2990 -8.4440 -6.6668 C 0 0 0 0 0 0 3.5724 -7.2817 -5.9417 C 0 0 0 0 0 0 4.7357 -7.1120 -6.6449 C 0 0 0 0 0 0 4.5613 -7.6777 -7.8991 N 0 0 0 0 0 0 5.2731 -7.6861 -8.6144 H 0 0 0 0 0 0 3.3642 -6.8159 -4.5664 C 0 0 0 0 0 0 2.2549 -7.0017 -3.9473 N 0 0 0 0 0 0 2.1629 -6.5340 -2.6819 N 0 0 0 0 0 0 1.0490 -6.6057 -1.9405 C 0 0 0 0 0 0 -0.0096 -7.0962 -2.3268 O 0 0 0 0 0 0 1.1301 -6.0088 -0.5403 C 0 0 0 0 0 0 0.6158 -4.6317 -0.5447 N 0 0 0 0 0 0 -0.7921 -4.4609 -0.5444 C 0 0 0 0 0 0 -1.4086 -3.3146 -0.4722 N 0 0 0 0 0 0 -0.5544 -2.2358 -0.4076 C 0 0 0 0 0 0 0.8167 -2.2471 -0.4197 C 0 0 0 0 0 0 1.4744 -3.5815 -0.5028 C 0 0 0 0 0 0 2.7006 -3.7189 -0.5445 O 0 0 0 0 0 0 1.4083 -0.9455 -0.3436 C 0 0 0 0 0 0 0.4545 0.0392 -0.2679 C 0 0 0 0 0 0 -1.1651 -0.6087 -0.2890 S 0 0 0 0 0 0 0.7273 1.5036 -0.1709 C 0 0 0 0 0 0 2.1854 1.7819 0.2356 C 0 0 0 0 0 0 3.1687 0.8753 -0.5312 C 0 0 0 0 0 0 2.8808 -0.6263 -0.3158 C 0 0 0 0 0 0 -0.3590 -9.4569 -7.6124 H 0 0 0 0 0 0 0.8432 -9.8469 -9.7556 H 0 0 0 0 0 0 3.1877 -9.0505 -10.0217 H 0 0 0 0 0 0 0.7635 -8.2813 -5.7422 H 0 0 0 0 0 0 5.6648 -6.6388 -6.3576 H 0 0 0 0 0 0 4.1905 -6.2983 -4.0765 H 0 0 0 0 0 0 2.9843 -6.0769 -2.3123 H 0 0 0 0 0 0 2.1502 -6.0812 -0.1593 H 0 0 0 0 0 0 0.5346 -6.6278 0.1330 H 0 0 0 0 0 0 -1.3495 -5.3978 -0.6050 H 0 0 0 0 0 0 0.5254 1.9623 -1.1394 H 0 0 0 0 0 0 0.0438 1.9695 0.5398 H 0 0 0 0 0 0 2.4251 2.8346 0.0828 H 0 0 0 0 0 0 2.2996 1.5912 1.3036 H 0 0 0 0 0 0 4.1996 1.1022 -0.2579 H 0 0 0 0 0 0 3.0785 1.0996 -1.5949 H 0 0 0 0 0 0 3.2921 -0.9332 0.6464 H 0 0 0 0 0 0 3.4162 -1.2050 -1.0691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00719528 > -5.22406 > 0.000108856 > 1 > ZINC00719528-301 $$$$ ZINC00722858 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4522 2.6724 1.3840 C 0 0 0 0 0 0 0.2817 1.7663 1.0732 C 0 0 0 0 0 0 0.1996 0.6546 1.6951 N 0 0 0 0 0 0 -0.9021 -0.2048 1.3516 N 0 0 0 0 0 0 -0.6116 -1.2011 0.6148 C 0 0 0 0 0 0 0.6647 -1.5620 0.0531 N 0 0 0 0 0 0 0.5708 -2.6115 -0.6333 C 0 0 0 0 0 0 -0.7394 -3.3483 -0.7955 C 0 0 2 0 0 0 -1.0264 -3.3200 -1.8477 H 0 0 0 0 0 0 -1.8988 -2.3502 0.1564 S 0 0 0 0 0 0 -0.6543 -4.8002 -0.2776 C 0 0 0 0 0 0 -1.9158 -5.6039 -0.5829 C 0 0 0 0 0 0 -2.3822 -5.5716 -1.7188 O 0 0 0 0 0 0 -2.4289 -6.3073 0.4396 N 0 0 0 0 0 0 -3.5824 -7.1330 0.5078 C 0 0 0 0 0 0 -4.4064 -7.4526 -0.5986 C 0 0 0 0 0 0 -5.5291 -8.2828 -0.4281 C 0 0 0 0 0 0 -5.8356 -8.7998 0.8429 C 0 0 0 0 0 0 -5.0187 -8.4884 1.9459 C 0 0 0 0 0 0 -3.8848 -7.6529 1.7873 C 0 0 0 0 0 0 -3.0353 -7.3042 2.8199 O 0 0 0 0 0 0 -3.3304 -7.7857 4.1233 C 0 0 0 0 0 0 1.6614 -3.1392 -1.2667 O 0 0 0 0 0 0 -0.6689 2.2980 0.0589 C 0 0 0 0 0 0 -0.2150 2.6148 -1.2411 C 0 0 0 0 0 0 -1.1068 3.1250 -2.2060 C 0 0 0 0 0 0 -2.4605 3.3253 -1.8783 C 0 0 0 0 0 0 -2.9227 3.0158 -0.5861 C 0 0 0 0 0 0 -2.0300 2.5065 0.3779 C 0 0 0 0 0 0 -3.3160 3.8152 -2.8052 F 0 0 0 0 0 0 2.2982 2.4190 0.7458 H 0 0 0 0 0 0 1.1879 3.7171 1.2202 H 0 0 0 0 0 0 1.7577 2.5576 2.4244 H 0 0 0 0 0 0 0.1724 -5.3202 -0.7632 H 0 0 0 0 0 0 -0.4389 -4.8068 0.7916 H 0 0 0 0 0 0 -1.9521 -6.2323 1.3260 H 0 0 0 0 0 0 -4.2015 -7.0774 -1.5891 H 0 0 0 0 0 0 -6.1542 -8.5218 -1.2764 H 0 0 0 0 0 0 -6.6984 -9.4373 0.9718 H 0 0 0 0 0 0 -5.2856 -8.9056 2.9043 H 0 0 0 0 0 0 -4.3042 -7.4346 4.4676 H 0 0 0 0 0 0 -3.3039 -8.8756 4.1614 H 0 0 0 0 0 0 -2.5813 -7.4143 4.8226 H 0 0 0 0 0 0 2.3553 -2.5387 -1.0388 H 0 0 0 0 0 0 0.8210 2.4574 -1.5045 H 0 0 0 0 0 0 -0.7573 3.3619 -3.1999 H 0 0 0 0 0 0 -3.9626 3.1677 -0.3380 H 0 0 0 0 0 0 -2.3895 2.2624 1.3678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00722858 > 8_R_10_7_11_9 > -18.3228 > 9.49152e-05 > 1 > 8_R_10_7_11_9 > 8_R_10_7_11_9 > ZINC00722858-302 $$$$ ZINC00724177 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.1175 1.9657 2.1593 C 0 0 0 0 0 0 7.1417 1.4644 1.1579 C 0 0 0 0 0 0 8.4798 1.2713 1.5609 C 0 0 0 0 0 0 9.4365 0.8069 0.6407 C 0 0 0 0 0 0 9.0580 0.5341 -0.6854 C 0 0 0 0 0 0 7.7237 0.7249 -1.0935 C 0 0 0 0 0 0 6.7518 1.1929 -0.1734 C 0 0 0 0 0 0 5.4294 1.4046 -0.4952 O 0 0 0 0 0 0 5.0002 1.1406 -1.8293 C 0 0 0 0 0 0 3.5048 1.4448 -1.9548 C 0 0 0 0 0 0 2.9225 1.3085 -3.0310 O 0 0 0 0 0 0 2.8655 1.8603 -0.8592 N 0 0 0 0 0 0 1.4984 2.1570 -0.9088 N 0 0 0 0 0 0 0.8808 2.6216 0.1798 C 0 0 0 0 0 0 1.4675 2.7714 1.2521 O 0 0 0 0 0 0 -0.5919 2.8831 0.0428 C 0 0 0 0 0 0 -1.1458 3.3429 -1.1742 C 0 0 0 0 0 0 -2.5279 3.5960 -1.2779 C 0 0 0 0 0 0 -3.3809 3.3953 -0.1721 C 0 0 0 0 0 0 -2.8225 2.9610 1.0537 C 0 0 0 0 0 0 -1.4404 2.7103 1.1569 C 0 0 0 0 0 0 -4.7609 3.6889 -0.3490 N 0 0 0 0 0 0 -5.8151 3.2813 0.3785 C 0 0 0 0 0 0 -5.7529 2.5318 1.3488 O 0 0 0 0 0 0 -7.1742 3.7913 -0.0806 C 0 0 0 0 0 0 11.2393 0.5483 1.1885 Br 0 0 0 0 0 0 5.3118 1.2396 2.2715 H 0 0 0 0 0 0 6.5616 2.1333 3.1407 H 0 0 0 0 0 0 5.6843 2.9064 1.8182 H 0 0 0 0 0 0 8.7824 1.4773 2.5770 H 0 0 0 0 0 0 9.7952 0.1775 -1.3894 H 0 0 0 0 0 0 7.4752 0.5037 -2.1199 H 0 0 0 0 0 0 5.1644 0.0937 -2.0881 H 0 0 0 0 0 0 5.5426 1.7655 -2.5403 H 0 0 0 0 0 0 3.2652 2.0042 0.0612 H 0 0 0 0 0 0 1.0976 1.9586 -1.8159 H 0 0 0 0 0 0 -0.5174 3.5152 -2.0360 H 0 0 0 0 0 0 -2.9261 3.9442 -2.2199 H 0 0 0 0 0 0 -3.4333 2.8222 1.9336 H 0 0 0 0 0 0 -1.0295 2.3824 2.1019 H 0 0 0 0 0 0 -4.9867 4.2439 -1.1579 H 0 0 0 0 0 0 -7.1970 4.8810 -0.0773 H 0 0 0 0 0 0 -7.3982 3.4342 -1.0856 H 0 0 0 0 0 0 -7.9579 3.4343 0.5884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00724177 > -18.0358 > 9.13991e-05 > 1 > ZINC00724177-303 $$$$ ZINC00724194 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.0468 -1.7671 -0.0266 C 0 0 0 0 0 0 4.3694 -0.6231 0.9484 C 0 0 0 0 0 0 5.8839 -0.3826 1.0233 C 0 0 0 0 0 0 3.6293 0.6709 0.5704 C 0 0 0 0 0 0 2.2293 0.4775 0.6894 O 0 0 0 0 0 0 1.4059 1.4759 0.3639 C 0 0 0 0 0 0 1.7719 2.5843 -0.0225 O 0 0 0 0 0 0 0.1092 1.0336 0.5582 N 0 0 0 0 0 0 -1.0982 1.7484 0.3557 C 0 0 0 0 0 0 -1.1992 2.8690 -0.5056 C 0 0 0 0 0 0 -2.4334 3.5280 -0.6698 C 0 0 0 0 0 0 -3.5676 3.0683 0.0241 C 0 0 0 0 0 0 -3.4830 1.9465 0.8696 C 0 0 0 0 0 0 -2.2498 1.2844 1.0287 C 0 0 0 0 0 0 -5.1247 3.9441 -0.1251 S 0 0 0 0 0 0 -5.1127 4.7976 -1.3203 O 0 0 0 0 0 0 -6.2285 3.0115 0.1406 O 0 0 0 0 0 0 -5.1353 5.0066 1.2252 N 0 0 0 0 0 0 -4.0701 5.3413 1.9760 C 0 0 0 0 0 0 -3.9451 4.7770 3.2663 C 0 0 0 0 0 0 -2.8300 5.0803 4.0703 C 0 0 0 0 0 0 -1.8323 5.9515 3.5950 C 0 0 0 0 0 0 -1.9569 6.5253 2.3158 C 0 0 0 0 0 0 -3.0708 6.2294 1.5060 C 0 0 0 0 0 0 -3.1832 6.9880 -0.0416 Cl 0 0 0 0 0 0 -5.1451 3.6879 3.8688 Cl 0 0 0 0 0 0 4.5616 -2.6853 0.2578 H 0 0 0 0 0 0 2.9786 -1.9855 -0.0426 H 0 0 0 0 0 0 4.3481 -1.5181 -1.0447 H 0 0 0 0 0 0 4.0357 -0.9221 1.9433 H 0 0 0 0 0 0 6.1231 0.3990 1.7453 H 0 0 0 0 0 0 6.4124 -1.2852 1.3320 H 0 0 0 0 0 0 6.2861 -0.0757 0.0571 H 0 0 0 0 0 0 3.8813 0.9695 -0.4486 H 0 0 0 0 0 0 3.9333 1.4845 1.2310 H 0 0 0 0 0 0 0.0502 0.1061 0.9465 H 0 0 0 0 0 0 -0.3454 3.2376 -1.0552 H 0 0 0 0 0 0 -2.5153 4.3883 -1.3190 H 0 0 0 0 0 0 -4.3642 1.6055 1.3941 H 0 0 0 0 0 0 -2.1955 0.4248 1.6809 H 0 0 0 0 0 0 -5.9273 4.7512 1.7942 H 0 0 0 0 0 0 -2.7399 4.6390 5.0524 H 0 0 0 0 0 0 -0.9747 6.1829 4.2108 H 0 0 0 0 0 0 -1.1966 7.2007 1.9503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC00724194 > -33.9615 > 6.65016e-05 > 1 > ZINC00724194-304 $$$$ ZINC00725075 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0767 12.3191 -1.7280 C 0 0 0 0 0 0 1.3706 12.3727 -1.2751 C 0 0 0 0 0 0 2.0894 13.5816 -1.3798 C 0 0 0 0 0 0 3.4352 13.6433 -0.9744 C 0 0 0 0 0 0 4.0708 12.4954 -0.4666 C 0 0 0 0 0 0 3.3622 11.2810 -0.3571 C 0 0 0 0 0 0 2.0049 11.2236 -0.7492 C 0 0 0 0 0 0 1.3124 10.0478 -0.6428 O 0 0 0 0 0 0 0.6492 9.8938 0.6115 C 0 0 0 0 0 0 -0.0450 8.5316 0.6656 C 0 0 0 0 0 0 -0.7116 8.2222 1.6517 O 0 0 0 0 0 0 0.1161 7.7387 -0.4040 N 0 0 0 0 0 0 -0.4011 6.4938 -0.5243 N 0 0 0 0 0 0 -0.2558 5.9011 -1.6522 C 0 0 0 0 0 0 -0.7640 4.5488 -1.9124 C 0 0 0 0 0 0 -0.6391 3.8968 -3.1090 C 0 0 0 0 0 0 -1.2042 2.6555 -2.9598 N 0 0 0 0 0 0 -1.2637 1.9386 -3.6718 H 0 0 0 0 0 0 -1.6914 2.4641 -1.7239 N 0 0 0 0 0 0 -1.4469 3.5999 -1.0740 C 0 0 0 0 0 0 -1.8841 3.6862 0.3261 C 0 0 0 0 0 0 -1.5763 2.6405 1.2246 C 0 0 0 0 0 0 -1.9844 2.7080 2.5716 C 0 0 0 0 0 0 -2.7069 3.8252 3.0320 C 0 0 0 0 0 0 -3.0268 4.8683 2.1424 C 0 0 0 0 0 0 -2.6239 4.7937 0.7947 C 0 0 0 0 0 0 4.0645 10.0483 0.1816 C 0 0 0 0 0 0 4.3979 15.2771 -1.1199 Br 0 0 0 0 0 0 -0.7444 12.4402 -0.8750 H 0 0 0 0 0 0 -0.2937 13.1103 -2.4460 H 0 0 0 0 0 0 -0.2996 11.3654 -2.2071 H 0 0 0 0 0 0 1.6157 14.4690 -1.7730 H 0 0 0 0 0 0 5.1059 12.5557 -0.1642 H 0 0 0 0 0 0 -0.0969 10.6766 0.7524 H 0 0 0 0 0 0 1.3579 9.9597 1.4379 H 0 0 0 0 0 0 0.6616 8.0947 -1.1759 H 0 0 0 0 0 0 0.2635 6.4039 -2.4696 H 0 0 0 0 0 0 -0.1928 4.2094 -4.0419 H 0 0 0 0 0 0 -1.0226 1.7824 0.8721 H 0 0 0 0 0 0 -1.7402 1.9042 3.2503 H 0 0 0 0 0 0 -3.0146 3.8836 4.0658 H 0 0 0 0 0 0 -3.5750 5.7309 2.4921 H 0 0 0 0 0 0 -2.8740 5.5998 0.1212 H 0 0 0 0 0 0 3.7465 9.1539 -0.3549 H 0 0 0 0 0 0 5.1462 10.1330 0.0745 H 0 0 0 0 0 0 3.8361 9.9145 1.2389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00725075 > 22.7797 > 0.000110987 > 1 > ZINC00725075-305 $$$$ ZINC00725075 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2032 10.3064 -0.8143 C 0 0 0 0 0 0 3.3256 11.4874 -0.4434 C 0 0 0 0 0 0 3.8816 12.7828 -0.4007 C 0 0 0 0 0 0 3.0829 13.8855 -0.0465 C 0 0 0 0 0 0 1.7254 13.6981 0.2719 C 0 0 0 0 0 0 1.1582 12.4074 0.2326 C 0 0 0 0 0 0 1.9571 11.3019 -0.1401 C 0 0 0 0 0 0 1.4106 10.0477 -0.1830 O 0 0 0 0 0 0 0.8698 9.7103 -1.4597 C 0 0 0 0 0 0 0.2443 8.3152 -1.4041 C 0 0 0 0 0 0 -0.2474 7.8223 -2.4185 O 0 0 0 0 0 0 0.2782 7.6935 -0.2164 N 0 0 0 0 0 0 -0.2411 6.4674 0.0234 N 0 0 0 0 0 0 -0.0480 5.9611 1.1866 C 0 0 0 0 0 0 -0.5628 4.6405 1.5631 C 0 0 0 0 0 0 -0.3594 3.9986 2.8212 C 0 0 0 0 0 0 -0.9449 2.8146 2.9088 N 0 0 0 0 0 0 -2.0633 1.8377 1.4675 H 0 0 0 0 0 0 -1.5399 2.6686 1.7107 N 0 0 0 0 0 0 -1.3377 3.7401 0.8703 C 0 0 0 0 0 0 -1.9231 3.7299 -0.4679 C 0 0 0 0 0 0 -3.3008 3.4666 -0.6360 C 0 0 0 0 0 0 -3.8762 3.4401 -1.9219 C 0 0 0 0 0 0 -3.0759 3.6765 -3.0554 C 0 0 0 0 0 0 -1.7014 3.9360 -2.9000 C 0 0 0 0 0 0 -1.1294 3.9556 -1.6132 C 0 0 0 0 0 0 -0.3042 12.2192 0.5912 C 0 0 0 0 0 0 3.8404 15.6292 0.0089 Br 0 0 0 0 0 0 4.0842 10.0635 -1.8702 H 0 0 0 0 0 0 5.2555 10.5254 -0.6312 H 0 0 0 0 0 0 3.9401 9.4264 -0.2267 H 0 0 0 0 0 0 4.9237 12.9403 -0.6366 H 0 0 0 0 0 0 1.1254 14.5526 0.5481 H 0 0 0 0 0 0 1.6481 9.7183 -2.2235 H 0 0 0 0 0 0 0.1043 10.4268 -1.7599 H 0 0 0 0 0 0 0.7240 8.1709 0.5545 H 0 0 0 0 0 0 0.5189 6.5107 1.9399 H 0 0 0 0 0 0 0.1954 4.3602 3.6751 H 0 0 0 0 0 0 -3.9265 3.2978 0.2283 H 0 0 0 0 0 0 -4.9328 3.2471 -2.0384 H 0 0 0 0 0 0 -3.5156 3.6670 -4.0425 H 0 0 0 0 0 0 -1.0843 4.1307 -3.7652 H 0 0 0 0 0 0 -0.0745 4.1625 -1.5049 H 0 0 0 0 0 0 -0.4513 11.2956 1.1517 H 0 0 0 0 0 0 -0.6678 13.0425 1.2065 H 0 0 0 0 0 0 -0.9125 12.1741 -0.3121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 38 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00725075 > 18.5252 > 0.000104083 > 1 > ZINC00725075-306 $$$$ ZINC00725742 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.6774 8.4319 -3.0841 C 0 0 0 0 0 0 8.7404 7.3654 -1.9773 C 0 0 0 0 0 0 10.1306 6.7154 -1.9276 C 0 0 0 0 0 0 8.3429 7.9126 -0.5878 C 0 0 0 0 0 0 7.0171 8.5268 -0.5693 N 0 0 0 0 0 0 6.6829 9.8813 -0.6137 C 0 0 0 0 0 0 7.5341 11.0697 -0.7016 C 0 0 0 0 0 0 8.7609 11.0239 -0.7473 O 0 0 0 0 0 0 6.8446 12.2251 -0.7301 N 0 0 0 0 0 0 7.3841 13.0713 -0.7907 H 0 0 0 0 0 0 5.4957 12.3794 -0.6873 C 0 0 0 0 0 0 5.0156 13.5108 -0.7235 O 0 0 0 0 0 0 4.7243 11.2516 -0.6052 N 0 0 0 0 0 0 5.3311 9.9675 -0.5688 C 0 0 0 0 0 0 4.7572 8.7063 -0.4947 N 0 0 0 0 0 0 5.8182 7.8967 -0.5008 C 0 0 0 0 0 0 5.7644 6.5064 -0.4489 N 0 0 0 0 0 0 4.5932 5.8800 -0.3900 N 0 0 0 0 0 0 4.6036 4.5958 -0.3691 C 0 0 0 0 0 0 3.4204 3.7649 -0.3072 C 0 0 0 0 0 0 3.5263 2.4177 -0.2719 C 0 0 0 0 0 0 2.4495 1.4131 -0.2593 C 0 0 0 0 0 0 2.5969 0.2750 0.5627 C 0 0 0 0 0 0 1.5911 -0.7100 0.6138 C 0 0 0 0 0 0 0.4247 -0.5660 -0.1605 C 0 0 0 0 0 0 0.2686 0.5630 -0.9859 C 0 0 0 0 0 0 1.2759 1.5462 -1.0347 C 0 0 0 0 0 0 1.6469 4.6730 -0.2399 Br 0 0 0 0 0 0 3.2655 11.3609 -0.5571 C 0 0 0 0 0 0 8.9769 8.0183 -4.0476 H 0 0 0 0 0 0 7.6691 8.8281 -3.2074 H 0 0 0 0 0 0 9.3402 9.2702 -2.8652 H 0 0 0 0 0 0 8.0293 6.5845 -2.2498 H 0 0 0 0 0 0 10.1727 5.9195 -1.1835 H 0 0 0 0 0 0 10.3963 6.2768 -2.8901 H 0 0 0 0 0 0 10.9003 7.4462 -1.6751 H 0 0 0 0 0 0 9.0822 8.6317 -0.2384 H 0 0 0 0 0 0 8.3591 7.1124 0.1528 H 0 0 0 0 0 0 6.6406 6.0089 -0.4806 H 0 0 0 0 0 0 5.5381 4.0332 -0.3994 H 0 0 0 0 0 0 4.5167 1.9848 -0.2811 H 0 0 0 0 0 0 3.4834 0.1544 1.1680 H 0 0 0 0 0 0 1.7129 -1.5745 1.2501 H 0 0 0 0 0 0 -0.3491 -1.3191 -0.1213 H 0 0 0 0 0 0 -0.6242 0.6776 -1.5834 H 0 0 0 0 0 0 1.1428 2.3978 -1.6853 H 0 0 0 0 0 0 2.9556 11.9561 0.3026 H 0 0 0 0 0 0 2.8905 11.8463 -1.4588 H 0 0 0 0 0 0 2.7773 10.3892 -0.4780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00725742 > -7.95932 > 7.84589e-05 > 1 > ZINC00725742-307 $$$$ ZINC00725742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.7061 8.4877 -3.1108 C 0 0 0 0 0 0 8.8801 7.4277 -2.0096 C 0 0 0 0 0 0 10.3218 6.9026 -1.9848 C 0 0 0 0 0 0 8.4656 7.9348 -0.6120 C 0 0 0 0 0 0 7.1008 8.4937 -0.5785 N 0 0 0 0 0 0 6.6959 9.8081 -0.6074 C 0 0 0 0 0 0 7.4588 11.0907 -0.6886 C 0 0 0 0 0 0 8.6823 11.1304 -0.7375 O 0 0 0 0 0 0 6.6823 12.1891 -0.7045 N 0 0 0 0 0 0 7.1621 13.0744 -0.7593 H 0 0 0 0 0 0 5.3296 12.2487 -0.6563 C 0 0 0 0 0 0 4.7650 13.3341 -0.6805 O 0 0 0 0 0 0 4.6377 11.0713 -0.5818 N 0 0 0 0 0 0 5.3459 9.8412 -0.5597 C 0 0 0 0 0 0 5.9834 7.7416 -0.5111 C 0 0 0 0 0 0 5.9230 6.4089 -0.4688 N 0 0 0 0 0 0 4.7532 5.7812 -0.4158 N 0 0 0 0 0 0 4.7351 4.4936 -0.3777 C 0 0 0 0 0 0 3.5097 3.7306 -0.3207 C 0 0 0 0 0 0 3.5312 2.3810 -0.2583 C 0 0 0 0 0 0 2.3910 1.4495 -0.2411 C 0 0 0 0 0 0 2.4538 0.3217 0.6057 C 0 0 0 0 0 0 1.3847 -0.5936 0.6637 C 0 0 0 0 0 0 0.2396 -0.3899 -0.1283 C 0 0 0 0 0 0 0.1676 0.7289 -0.9788 C 0 0 0 0 0 0 1.2377 1.6430 -1.0346 C 0 0 0 0 0 0 1.8006 4.7605 -0.2992 Br 0 0 0 0 0 0 3.1719 11.0958 -0.5282 C 0 0 0 0 0 0 9.0386 8.1039 -4.0764 H 0 0 0 0 0 0 7.6660 8.7878 -3.2321 H 0 0 0 0 0 0 9.2951 9.3810 -2.8977 H 0 0 0 0 0 0 8.2396 6.5848 -2.2729 H 0 0 0 0 0 0 10.4478 6.1128 -1.2432 H 0 0 0 0 0 0 10.6092 6.4872 -2.9518 H 0 0 0 0 0 0 11.0317 7.6960 -1.7458 H 0 0 0 0 0 0 9.1637 8.6963 -0.2631 H 0 0 0 0 0 0 8.5238 7.1292 0.1221 H 0 0 0 0 0 0 6.7858 5.8750 -0.4906 H 0 0 0 0 0 0 5.6478 3.8946 -0.3861 H 0 0 0 0 0 0 4.4914 1.8840 -0.2443 H 0 0 0 0 0 0 3.3231 0.1522 1.2242 H 0 0 0 0 0 0 1.4419 -1.4523 1.3172 H 0 0 0 0 0 0 -0.5815 -1.0915 -0.0849 H 0 0 0 0 0 0 -0.7088 0.8848 -1.5913 H 0 0 0 0 0 0 1.1672 2.4843 -1.7071 H 0 0 0 0 0 0 2.8295 11.6682 0.3366 H 0 0 0 0 0 0 2.7643 11.5759 -1.4203 H 0 0 0 0 0 0 2.7277 10.1034 -0.4588 H 0 0 0 0 0 0 4.9074 8.5477 -0.4986 N 0 3 0 0 0 0 3.9567 8.2011 -0.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00725742 > -2.24822 > 5.81393e-05 > 1 > ZINC00725742-308 $$$$ ZINC00726398 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5633 -4.5079 0.0451 C 0 0 0 0 0 0 -3.6831 -2.9997 -0.0276 C 0 0 0 0 0 0 -2.5325 -2.1933 0.0812 C 0 0 0 0 0 0 -2.6443 -0.7907 0.0206 C 0 0 0 0 0 0 -3.9038 -0.1789 -0.1597 C 0 0 0 0 0 0 -5.0582 -0.9929 -0.2480 C 0 0 0 0 0 0 -4.9466 -2.3959 -0.1864 C 0 0 0 0 0 0 -4.0037 1.3185 -0.2152 C 0 0 0 0 0 0 -3.2184 2.0223 0.4175 O 0 0 0 0 0 0 -4.9156 1.7773 -1.0843 N 0 0 0 0 0 0 -5.2849 3.1173 -1.3321 C 0 0 0 0 0 0 -5.1509 4.0961 -0.4287 N 0 0 0 0 0 0 -5.5917 5.3157 -0.9148 N 0 0 0 0 0 0 -6.0433 5.2279 -2.1726 C 0 0 0 0 0 0 -6.0232 3.6017 -2.8494 S 0 0 0 0 0 0 -6.4953 6.4267 -2.9415 C 0 0 0 0 0 0 -5.3016 6.9736 -3.7280 C 0 0 0 0 0 0 -5.4126 7.1575 -4.9393 O 0 0 0 0 0 0 -4.1758 7.2311 -3.0399 N 0 0 0 0 0 0 -3.0269 7.6913 -3.5965 N 0 0 0 0 0 0 -1.9505 7.7763 -2.8893 C 0 0 0 0 0 0 -1.7599 7.2855 -1.5063 C 0 0 0 0 0 0 -2.1898 5.9883 -1.1374 C 0 0 0 0 0 0 -2.0031 5.5129 0.1743 C 0 0 0 0 0 0 -1.3685 6.3241 1.1314 C 0 0 0 0 0 0 -0.9157 7.6070 0.7713 C 0 0 0 0 0 0 -1.1030 8.0895 -0.5397 C 0 0 0 0 0 0 -0.5250 9.6770 -0.9166 Cl 0 0 0 0 0 0 -3.6362 -4.8410 1.0807 H 0 0 0 0 0 0 -4.3549 -4.9910 -0.5282 H 0 0 0 0 0 0 -2.6062 -4.8421 -0.3565 H 0 0 0 0 0 0 -1.5600 -2.6447 0.2174 H 0 0 0 0 0 0 -1.7572 -0.1790 0.1130 H 0 0 0 0 0 0 -6.0399 -0.5528 -0.3457 H 0 0 0 0 0 0 -5.8356 -3.0070 -0.2519 H 0 0 0 0 0 0 -5.3569 1.0776 -1.6557 H 0 0 0 0 0 0 -7.2999 6.1462 -3.6213 H 0 0 0 0 0 0 -6.8777 7.1888 -2.2623 H 0 0 0 0 0 0 -4.1408 7.0397 -2.0459 H 0 0 0 0 0 0 -1.0913 8.2635 -3.3519 H 0 0 0 0 0 0 -2.6636 5.3397 -1.8603 H 0 0 0 0 0 0 -2.3502 4.5243 0.4455 H 0 0 0 0 0 0 -1.2268 5.9589 2.1387 H 0 0 0 0 0 0 -0.4226 8.2278 1.5050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00726398 > 5.89597 > 9.12795e-05 > 1 > ZINC00726398-309 $$$$ ZINC00729003 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3067 0.5348 0.9326 C 0 0 0 0 0 0 0.1442 -0.8693 0.5665 C 0 0 0 0 0 0 0.9089 -1.5934 1.5063 C 0 0 0 0 0 0 1.3639 -2.8909 1.2126 C 0 0 0 0 0 0 1.0599 -3.4739 -0.0289 C 0 0 0 0 0 0 0.2961 -2.7613 -0.9707 C 0 0 0 0 0 0 -0.1789 -1.4588 -0.6851 C 0 0 0 0 0 0 -1.0080 -0.7053 -1.7305 C 0 0 1 0 0 0 -1.6202 0.0368 -1.2202 H 0 0 0 0 0 0 -0.0998 0.0496 -2.7351 C 0 0 0 0 0 0 0.2807 -0.7881 -3.9632 C 0 0 0 0 0 0 1.3287 -0.5815 -4.5631 O 0 0 0 0 0 0 -0.5981 -1.7077 -4.3896 N 0 0 0 0 0 0 -1.7776 -2.0340 -3.7092 C 0 0 0 0 0 0 -2.0120 -1.5953 -2.4532 C 0 0 0 0 0 0 -3.2310 -1.8923 -1.7691 C 0 0 0 0 0 0 -4.2390 -2.1061 -1.2416 N 0 0 0 0 0 0 -2.8986 -3.0800 -4.6064 S 0 0 0 0 0 0 -2.4280 -2.9339 -6.3645 C 0 0 0 0 0 0 -3.3777 -3.6275 -7.3457 C 0 0 0 0 0 0 -2.9786 -3.8523 -8.4844 O 0 0 0 0 0 0 -4.6027 -3.9494 -6.8910 N 0 0 0 0 0 0 -5.6822 -4.5875 -7.5636 C 0 0 0 0 0 0 -6.7128 -5.1227 -6.7602 C 0 0 0 0 0 0 -7.8241 -5.7566 -7.3493 C 0 0 0 0 0 0 -7.9186 -5.8538 -8.7504 C 0 0 0 0 0 0 -6.9040 -5.3140 -9.5613 C 0 0 0 0 0 0 -5.7917 -4.6809 -8.9738 C 0 0 0 0 0 0 -7.0023 -5.3997 -10.9086 F 0 0 0 0 0 0 -0.0344 1.2459 0.1525 H 0 0 0 0 0 0 -1.3872 0.5637 1.0756 H 0 0 0 0 0 0 0.1591 0.8726 1.8588 H 0 0 0 0 0 0 1.1560 -1.1554 2.4627 H 0 0 0 0 0 0 1.9507 -3.4359 1.9379 H 0 0 0 0 0 0 1.4155 -4.4676 -0.2601 H 0 0 0 0 0 0 0.0873 -3.2318 -1.9197 H 0 0 0 0 0 0 -0.6344 0.9191 -3.1178 H 0 0 0 0 0 0 0.7965 0.4339 -2.2462 H 0 0 0 0 0 0 -0.3532 -2.2177 -5.2237 H 0 0 0 0 0 0 -2.3781 -1.8791 -6.6362 H 0 0 0 0 0 0 -1.4314 -3.3528 -6.5056 H 0 0 0 0 0 0 -4.7479 -3.7570 -5.9109 H 0 0 0 0 0 0 -6.6595 -5.0585 -5.6825 H 0 0 0 0 0 0 -8.6054 -6.1683 -6.7271 H 0 0 0 0 0 0 -8.7686 -6.3378 -9.2087 H 0 0 0 0 0 0 -5.0422 -4.2700 -9.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC00729003 > 8_R_15_7_10_9 > 18.5429 > 0.000121295 > 1 > 8_R_15_7_10_9 > 8_R_15_7_10_9 > ZINC00729003-310 $$$$ ZINC00729004 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.6255 -7.6018 1.4175 C 0 0 0 0 0 0 5.3148 -6.2859 1.7375 C 0 0 0 0 0 0 6.4865 -6.3176 2.5239 C 0 0 0 0 0 0 7.1716 -5.1304 2.8373 C 0 0 0 0 0 0 6.6904 -3.8993 2.3613 C 0 0 0 0 0 0 5.5220 -3.8574 1.5793 C 0 0 0 0 0 0 4.8149 -5.0427 1.2653 C 0 0 0 0 0 0 3.5455 -4.9672 0.4103 C 0 0 2 0 0 0 2.9303 -5.8403 0.6229 H 0 0 0 0 0 0 3.8811 -4.9899 -1.1031 C 0 0 0 0 0 0 4.1010 -3.5938 -1.7009 C 0 0 0 0 0 0 4.8318 -3.4349 -2.6713 O 0 0 0 0 0 0 3.4211 -2.5694 -1.1640 N 0 0 0 0 0 0 2.6258 -2.6771 -0.0166 C 0 0 0 0 0 0 2.6565 -3.7805 0.7622 C 0 0 0 0 0 0 1.8180 -3.9119 1.9119 C 0 0 0 0 0 0 1.1049 -4.0225 2.8170 N 0 0 0 0 0 0 1.6212 -1.2555 0.3382 S 0 0 0 0 0 0 1.5020 -0.3186 -1.2244 C 0 0 0 0 0 0 0.5344 0.8680 -1.1922 C 0 0 0 0 0 0 0.6306 1.7237 -2.0668 O 0 0 0 0 0 0 -0.3696 0.8964 -0.1956 N 0 0 0 0 0 0 -1.3817 1.8564 0.0851 C 0 0 0 0 0 0 -1.9479 1.8329 1.3786 C 0 0 0 0 0 0 -2.9661 2.7400 1.7312 C 0 0 0 0 0 0 -3.4337 3.6752 0.7888 C 0 0 0 0 0 0 -2.8856 3.7003 -0.5064 C 0 0 0 0 0 0 -1.8667 2.7948 -0.8602 C 0 0 0 0 0 0 -3.3442 4.5937 -1.4139 F 0 0 0 0 0 0 4.4551 -7.7002 0.3453 H 0 0 0 0 0 0 5.2302 -8.4532 1.7311 H 0 0 0 0 0 0 3.6681 -7.6669 1.9351 H 0 0 0 0 0 0 6.8720 -7.2577 2.8916 H 0 0 0 0 0 0 8.0689 -5.1657 3.4379 H 0 0 0 0 0 0 7.2197 -2.9866 2.5939 H 0 0 0 0 0 0 5.1826 -2.8976 1.2198 H 0 0 0 0 0 0 4.7409 -5.6293 -1.3079 H 0 0 0 0 0 0 3.0429 -5.4225 -1.6495 H 0 0 0 0 0 0 3.5421 -1.6673 -1.5968 H 0 0 0 0 0 0 1.1818 -0.9899 -2.0218 H 0 0 0 0 0 0 2.4892 0.0576 -1.4939 H 0 0 0 0 0 0 -0.2702 0.1525 0.4793 H 0 0 0 0 0 0 -1.6031 1.1227 2.1169 H 0 0 0 0 0 0 -3.3899 2.7189 2.7248 H 0 0 0 0 0 0 -4.2149 4.3730 1.0523 H 0 0 0 0 0 0 -1.4825 2.8400 -1.8675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC00729004 > 8_S_15_7_10_9 > 18.5429 > 8.3529e-05 > 1 > 8_S_15_7_10_9 > 8_S_15_7_10_9 > ZINC00729004-311 $$$$ ZINC00729043 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.1259 4.2937 -1.4858 C 0 0 0 0 0 0 0.1172 3.6816 -0.8673 C 0 0 0 0 0 0 1.3548 3.7797 -1.5354 C 0 0 0 0 0 0 2.5137 3.2154 -0.9700 C 0 0 0 0 0 0 2.4565 2.5520 0.2734 C 0 0 0 0 0 0 1.2096 2.4456 0.9369 C 0 0 0 0 0 0 0.0480 3.0087 0.3731 C 0 0 0 0 0 0 -1.4543 2.8587 1.2140 Cl 0 0 0 0 0 0 3.6721 1.9993 0.7634 N 0 0 0 0 0 0 3.9766 1.5621 1.9995 C 0 0 0 0 0 0 3.2165 1.6039 2.9635 O 0 0 0 0 0 0 5.3852 1.0029 2.1939 C 0 0 0 0 0 0 5.5945 -0.6537 1.4651 S 0 0 0 0 0 0 7.2270 -0.6364 0.7797 C 0 0 0 0 0 0 7.6491 0.1818 -0.2080 C 0 0 0 0 0 0 9.0728 0.0669 -0.7377 C 0 0 2 0 0 0 9.0192 -0.6773 -1.5336 H 0 0 0 0 0 0 10.0276 -0.4931 0.3419 C 0 0 0 0 0 0 9.3942 -1.6400 1.1416 C 0 0 0 0 0 0 10.0892 -2.5385 1.6007 O 0 0 0 0 0 0 8.0690 -1.5938 1.3523 N 0 0 0 0 0 0 9.5708 1.3363 -1.3473 C 0 0 0 0 0 0 10.0626 1.6637 -2.5800 C 0 0 0 0 0 0 10.3632 3.0532 -2.5338 C 0 0 0 0 0 0 10.0361 3.4694 -1.2747 C 0 0 0 0 0 0 9.5534 2.4325 -0.5378 O 0 0 0 0 0 0 6.7770 1.1601 -0.7763 C 0 0 0 0 0 0 5.9982 1.9320 -1.1541 N 0 0 0 0 0 0 -1.8773 3.5242 -1.6650 H 0 0 0 0 0 0 -1.5529 5.0406 -0.8159 H 0 0 0 0 0 0 -0.9045 4.7790 -2.4364 H 0 0 0 0 0 0 1.4233 4.2875 -2.4864 H 0 0 0 0 0 0 3.4518 3.3010 -1.5014 H 0 0 0 0 0 0 1.1119 1.9292 1.8793 H 0 0 0 0 0 0 4.4271 1.9724 0.0852 H 0 0 0 0 0 0 6.1076 1.7057 1.7812 H 0 0 0 0 0 0 5.6003 0.9386 3.2611 H 0 0 0 0 0 0 10.9624 -0.8278 -0.1089 H 0 0 0 0 0 0 10.2876 0.2904 1.0545 H 0 0 0 0 0 0 7.6600 -2.3025 1.9444 H 0 0 0 0 0 0 10.1904 0.9889 -3.4145 H 0 0 0 0 0 0 10.7690 3.6716 -3.3217 H 0 0 0 0 0 0 10.0817 4.4204 -0.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC00729043 > 16_S_22_15_18_17 > 0.033298 > 9.53774e-05 > 1 > 16_S_22_15_18_17 > 16_S_22_15_18_17 > ZINC00729043-312 $$$$ ZINC00734199 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.2990 3.4563 7.3944 C 0 0 0 0 0 0 4.0061 4.0067 6.8296 C 0 0 0 0 0 0 4.0339 4.9917 5.8214 C 0 0 0 0 0 0 2.8293 5.4988 5.2959 C 0 0 0 0 0 0 1.5865 5.0157 5.7654 C 0 0 0 0 0 0 1.5652 4.0550 6.7989 C 0 0 0 0 0 0 2.7689 3.5448 7.3221 C 0 0 0 0 0 0 0.2912 5.5442 5.2141 C 0 0 0 0 0 0 -0.5187 6.0413 5.9971 O 0 0 0 0 0 0 0.0964 5.5108 3.8683 N 0 0 0 0 0 0 -1.0662 6.1888 3.2719 C 0 0 0 0 0 0 -2.3280 5.3348 3.2604 C 0 0 0 0 0 0 -2.6454 4.5612 2.1214 C 0 0 0 0 0 0 -3.7956 3.7472 2.1157 C 0 0 0 0 0 0 -4.6275 3.7077 3.2498 C 0 0 0 0 0 0 -4.3278 4.4831 4.3857 C 0 0 0 0 0 0 -3.1773 5.2968 4.3888 C 0 0 0 0 0 0 -6.0897 2.6753 3.2219 S 0 0 0 0 0 0 -5.7064 1.2935 2.9076 O 0 0 0 0 0 0 -6.9184 2.9938 4.3917 O 0 0 0 0 0 0 -6.9383 3.2637 1.8727 N 0 0 0 0 0 0 0.8148 4.6250 2.9269 C 0 0 0 0 0 0 1.0249 3.1850 3.3853 C 0 0 0 0 0 0 -0.0673 2.4163 3.8458 C 0 0 0 0 0 0 0.1324 1.0944 4.2882 C 0 0 0 0 0 0 1.4226 0.5322 4.2699 C 0 0 0 0 0 0 2.5122 1.2897 3.8009 C 0 0 0 0 0 0 2.3141 2.6108 3.3548 C 0 0 0 0 0 0 1.6693 -1.0831 4.8212 Cl 0 0 0 0 0 0 5.1880 2.4044 7.6594 H 0 0 0 0 0 0 6.1094 3.5362 6.6695 H 0 0 0 0 0 0 5.5826 4.0086 8.2906 H 0 0 0 0 0 0 4.9780 5.3644 5.4510 H 0 0 0 0 0 0 2.8633 6.2614 4.5318 H 0 0 0 0 0 0 0.6191 3.6976 7.1807 H 0 0 0 0 0 0 2.7360 2.7988 8.1032 H 0 0 0 0 0 0 -1.2774 7.1168 3.8078 H 0 0 0 0 0 0 -0.8327 6.5087 2.2556 H 0 0 0 0 0 0 -2.0081 4.5802 1.2492 H 0 0 0 0 0 0 -4.0477 3.1459 1.2539 H 0 0 0 0 0 0 -4.9762 4.4465 5.2493 H 0 0 0 0 0 0 -2.9484 5.8850 5.2668 H 0 0 0 0 0 0 -7.3588 4.1559 2.1219 H 0 0 0 0 0 0 -7.6578 2.5844 1.6357 H 0 0 0 0 0 0 1.7800 5.0801 2.7043 H 0 0 0 0 0 0 0.2983 4.5720 1.9687 H 0 0 0 0 0 0 -1.0621 2.8372 3.8731 H 0 0 0 0 0 0 -0.7034 0.5112 4.6465 H 0 0 0 0 0 0 3.5016 0.8573 3.7911 H 0 0 0 0 0 0 3.1627 3.1845 3.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00734199 > -4.0791 > 0.000167587 > 1 > ZINC00734199-313 $$$$ ZINC00736843 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.2894 4.0716 -10.1752 C 0 0 0 0 0 0 -2.2136 5.3519 -9.3298 C 0 0 1 0 0 0 -2.2925 6.2219 -9.9825 H 0 0 0 0 0 0 -3.3616 5.4377 -8.3103 C 0 0 0 0 0 0 -4.5167 5.2808 -8.7009 O 0 0 0 0 0 0 -3.0204 5.6780 -7.0319 N 0 0 0 0 0 0 -3.8387 5.8083 -5.8778 C 0 0 0 0 0 0 -5.2265 6.0602 -5.9205 C 0 0 0 0 0 0 -5.9539 6.1972 -4.7266 C 0 0 0 0 0 0 -5.3237 6.0920 -3.4670 C 0 0 0 0 0 0 -3.9179 5.8309 -3.4110 C 0 0 0 0 0 0 -3.2036 5.7080 -4.6254 C 0 0 0 0 0 0 -3.1270 5.6727 -2.1313 C 0 0 0 0 0 0 -1.9144 5.8809 -2.1135 O 0 0 0 0 0 0 -3.8098 5.2270 -1.0699 N 0 0 0 0 0 0 -3.3421 4.8087 0.2517 C 0 0 0 0 0 0 -2.0139 4.0630 0.3342 C 0 0 0 0 0 0 -1.6891 3.0281 -0.5644 C 0 0 0 0 0 0 -0.4616 2.3606 -0.4167 C 0 0 0 0 0 0 0.3950 2.7550 0.6244 C 0 0 0 0 0 0 0.0915 3.7345 1.4967 N 0 0 0 0 0 0 -1.0828 4.3760 1.3442 C 0 0 0 0 0 0 -6.0972 6.2632 -2.3672 N 0 0 0 0 0 0 -7.3306 5.4960 -2.1877 C 0 0 0 0 0 0 -7.6529 5.2967 -0.6983 C 0 0 0 0 0 0 -7.7145 6.6443 0.0332 C 0 0 0 0 0 0 -6.4077 7.4188 -0.1855 C 0 0 0 0 0 0 -6.0841 7.5582 -1.6831 C 0 0 0 0 0 0 -0.6064 5.4388 -8.5425 Cl 0 0 0 0 0 0 -3.2399 4.0031 -10.7062 H 0 0 0 0 0 0 -1.4938 4.0477 -10.9197 H 0 0 0 0 0 0 -2.1923 3.1817 -9.5526 H 0 0 0 0 0 0 -2.0227 5.7171 -6.8766 H 0 0 0 0 0 0 -5.7560 6.1673 -6.8548 H 0 0 0 0 0 0 -7.0116 6.4049 -4.7902 H 0 0 0 0 0 0 -2.1397 5.5188 -4.5856 H 0 0 0 0 0 0 -4.8136 5.2356 -1.2352 H 0 0 0 0 0 0 -4.1113 4.1786 0.6986 H 0 0 0 0 0 0 -3.2839 5.7041 0.8722 H 0 0 0 0 0 0 -2.3701 2.7489 -1.3550 H 0 0 0 0 0 0 -0.1765 1.5672 -1.0909 H 0 0 0 0 0 0 1.3466 2.2643 0.7659 H 0 0 0 0 0 0 -1.2907 5.1555 2.0625 H 0 0 0 0 0 0 -8.1531 6.0199 -2.6776 H 0 0 0 0 0 0 -7.2406 4.5254 -2.6792 H 0 0 0 0 0 0 -6.8952 4.6605 -0.2394 H 0 0 0 0 0 0 -8.6021 4.7701 -0.5919 H 0 0 0 0 0 0 -7.8918 6.4916 1.0982 H 0 0 0 0 0 0 -8.5545 7.2286 -0.3446 H 0 0 0 0 0 0 -5.5897 6.9096 0.3235 H 0 0 0 0 0 0 -6.4787 8.4072 0.2699 H 0 0 0 0 0 0 -5.1135 8.0421 -1.8074 H 0 0 0 0 0 0 -6.8158 8.2118 -2.1609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00736843 > 2_S_29_4_1_3 > -20.3489 > 8.95871e-05 > 1 > 2_S_29_4_1_3 > 2_S_29_4_1_3 > ZINC00736843-314 $$$$ ZINC00736844 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.7255 3.2906 -10.1339 C 0 0 0 0 0 0 -3.6933 2.6036 -9.1589 C 0 0 2 0 0 0 -4.4865 2.1118 -9.7227 H 0 0 0 0 0 0 -4.3628 3.6105 -8.2090 C 0 0 0 0 0 0 -4.9366 4.5866 -8.6879 O 0 0 0 0 0 0 -4.2713 3.3545 -6.8920 N 0 0 0 0 0 0 -4.7724 4.0838 -5.7800 C 0 0 0 0 0 0 -5.7568 5.0906 -5.8741 C 0 0 0 0 0 0 -6.2060 5.7462 -4.7158 C 0 0 0 0 0 0 -5.6947 5.4173 -3.4410 C 0 0 0 0 0 0 -4.6926 4.4016 -3.3334 C 0 0 0 0 0 0 -4.2627 3.7477 -4.5114 C 0 0 0 0 0 0 -4.0477 3.9696 -2.0352 C 0 0 0 0 0 0 -3.5671 2.8423 -1.9216 O 0 0 0 0 0 0 -3.9859 4.9009 -1.0754 N 0 0 0 0 0 0 -3.2667 4.9315 0.1979 C 0 0 0 0 0 0 -1.9573 4.1584 0.2848 C 0 0 0 0 0 0 -1.9344 2.8014 0.6605 C 0 0 0 0 0 0 -0.6953 2.1436 0.7431 C 0 0 0 0 0 0 0.4702 2.8664 0.4388 C 0 0 0 0 0 0 0.4601 4.1645 0.0806 N 0 0 0 0 0 0 -0.7306 4.7881 -0.0006 C 0 0 0 0 0 0 -6.2026 6.0826 -2.3750 N 0 0 0 0 0 0 -7.2256 5.4338 -1.5521 C 0 0 0 0 0 0 -7.1983 5.9398 -0.0995 C 0 0 0 0 0 0 -7.2724 7.4716 -0.0409 C 0 0 0 0 0 0 -6.1673 8.0828 -0.9129 C 0 0 0 0 0 0 -6.2436 7.5455 -2.3507 C 0 0 0 0 0 0 -2.8163 1.3183 -8.2703 Cl 0 0 0 0 0 0 -1.9057 3.7734 -9.6010 H 0 0 0 0 0 0 -2.2947 2.5703 -10.8290 H 0 0 0 0 0 0 -3.2336 4.0549 -10.7236 H 0 0 0 0 0 0 -3.7148 2.5397 -6.6740 H 0 0 0 0 0 0 -6.1946 5.3721 -6.8194 H 0 0 0 0 0 0 -6.9704 6.5021 -4.8169 H 0 0 0 0 0 0 -3.5095 2.9761 -4.4310 H 0 0 0 0 0 0 -4.5562 5.7106 -1.3082 H 0 0 0 0 0 0 -3.9401 4.5563 0.9694 H 0 0 0 0 0 0 -3.0760 5.9751 0.4508 H 0 0 0 0 0 0 -2.8513 2.2724 0.8757 H 0 0 0 0 0 0 -0.6390 1.1020 1.0210 H 0 0 0 0 0 0 1.4381 2.3899 0.4883 H 0 0 0 0 0 0 -0.7025 5.8275 -0.2934 H 0 0 0 0 0 0 -8.2039 5.6295 -1.9943 H 0 0 0 0 0 0 -7.0932 4.3503 -1.5682 H 0 0 0 0 0 0 -6.2891 5.5972 0.3938 H 0 0 0 0 0 0 -8.0281 5.5042 0.4584 H 0 0 0 0 0 0 -7.1796 7.8174 0.9890 H 0 0 0 0 0 0 -8.2477 7.8054 -0.3978 H 0 0 0 0 0 0 -5.1901 7.8547 -0.4860 H 0 0 0 0 0 0 -6.2542 9.1700 -0.9187 H 0 0 0 0 0 0 -5.4195 7.9511 -2.9407 H 0 0 0 0 0 0 -7.1655 7.8860 -2.8250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00736844 > 2_R_29_4_1_3 > -19.9706 > 5.30892e-05 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC00736844-315 $$$$ ZINC00741565 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8225 4.8053 2.6843 C 0 0 0 0 0 0 -2.9851 6.0290 2.8339 C 0 0 0 0 0 0 -2.1530 6.4829 3.8176 C 0 0 0 0 0 0 -1.6520 7.7351 3.3677 C 0 0 0 0 0 0 -2.2065 7.9532 2.1373 C 0 0 0 0 0 0 -3.0242 6.9184 1.8033 O 0 0 0 0 0 0 -2.0940 9.0608 1.1385 C 0 0 0 0 0 0 -0.9420 8.8949 0.2326 N 0 0 1 0 0 0 0.3943 8.9081 0.8516 C 0 0 0 0 0 0 0.7080 10.1928 1.6015 C 0 0 0 0 0 0 0.5027 11.4420 0.9773 C 0 0 0 0 0 0 0.7919 12.6355 1.6677 C 0 0 0 0 0 0 1.2917 12.5850 2.9824 C 0 0 0 0 0 0 1.5043 11.3411 3.6062 C 0 0 0 0 0 0 1.2157 10.1461 2.9174 C 0 0 0 0 0 0 1.5692 13.7308 3.6467 F 0 0 0 0 0 0 -1.1713 8.0487 -1.2591 S 0 0 0 0 0 0 0.0592 8.2177 -2.0459 O 0 0 0 0 0 0 -2.4673 8.4734 -1.8085 O 0 0 0 0 0 0 -1.2830 6.3233 -0.7797 C 0 0 0 0 0 0 -2.4962 5.6268 -0.9358 C 0 0 0 0 0 0 -2.5770 4.2697 -0.5661 C 0 0 0 0 0 0 -1.4457 3.6061 -0.0304 C 0 0 0 0 0 0 -0.2270 4.3087 0.0955 C 0 0 0 0 0 0 -0.1445 5.6651 -0.2773 C 0 0 0 0 0 0 -1.4577 2.2367 0.3475 N 0 0 0 0 0 0 -2.4991 1.4900 0.7518 C 0 0 0 0 0 0 -3.6434 1.9103 0.8998 O 0 0 0 0 0 0 -2.1917 0.0336 1.0707 C 0 0 0 0 0 0 -4.3411 4.7939 1.7255 H 0 0 0 0 0 0 -3.2072 3.9080 2.7408 H 0 0 0 0 0 0 -4.5736 4.7506 3.4716 H 0 0 0 0 0 0 -1.9403 5.9792 4.7495 H 0 0 0 0 0 0 -0.9740 8.3999 3.8819 H 0 0 0 0 0 0 -2.0122 10.0149 1.6587 H 0 0 0 0 0 0 -3.0132 9.1274 0.5555 H 0 0 0 0 0 0 0.5052 8.0410 1.5029 H 0 0 0 0 0 0 1.1566 8.8031 0.0792 H 0 0 0 0 0 0 0.1190 11.4839 -0.0330 H 0 0 0 0 0 0 0.6324 13.5916 1.1916 H 0 0 0 0 0 0 1.8911 11.3102 4.6140 H 0 0 0 0 0 0 1.3863 9.1977 3.4055 H 0 0 0 0 0 0 -3.3616 6.1368 -1.3328 H 0 0 0 0 0 0 -3.5178 3.7559 -0.7007 H 0 0 0 0 0 0 0.6533 3.8173 0.4833 H 0 0 0 0 0 0 0.7867 6.2036 -0.1909 H 0 0 0 0 0 0 -0.5619 1.7766 0.3628 H 0 0 0 0 0 0 -1.7614 -0.4675 0.2037 H 0 0 0 0 0 0 -1.4936 -0.0376 1.9046 H 0 0 0 0 0 0 -3.1052 -0.4941 1.3473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00741565 > -30.9714 > 0.000109319 > 1 > 8_R_17_7_9 > 8_R_17_7_9 > ZINC00741565-316 $$$$ ZINC00755633 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0613 1.3244 -0.5504 C 0 0 0 0 0 0 0.5920 -0.1049 -0.3323 C 0 0 0 0 0 0 0.3825 -0.7102 0.8615 C 0 0 0 0 0 0 -0.0371 -2.1757 0.9566 C 0 0 2 0 0 0 0.7835 -2.6972 1.4506 H 0 0 0 0 0 0 -0.1123 -2.8066 -0.4246 C 0 0 0 0 0 0 0.0988 -2.0958 -1.5546 C 0 0 0 0 0 0 0.3994 -0.7563 -1.5290 O 0 0 0 0 0 0 0.0425 -2.5872 -2.8448 N 0 0 0 0 0 0 -0.4052 -4.2048 -0.4646 C 0 0 0 0 0 0 -0.6368 -5.3371 -0.5467 N 0 0 0 0 0 0 -1.3204 -2.3752 1.7699 C 0 0 0 0 0 0 -2.5725 -2.1164 1.1677 C 0 0 0 0 0 0 -3.7619 -2.2584 1.9040 C 0 0 0 0 0 0 -3.7075 -2.6562 3.2510 C 0 0 0 0 0 0 -2.4648 -2.9038 3.8631 C 0 0 0 0 0 0 -1.2597 -2.7582 3.1327 C 0 0 0 0 0 0 -0.0153 -2.9552 3.6884 O 0 0 0 0 0 0 0.0980 -2.9242 5.1037 C 0 0 0 0 0 0 0.7283 -0.0083 2.0910 C 0 0 0 0 0 0 1.8790 0.2065 2.4678 O 0 0 0 0 0 0 -0.3761 0.3837 2.7491 N 0 0 0 0 0 0 -0.4886 0.9921 4.0251 C 0 0 0 0 0 0 -1.6984 0.8029 4.7258 C 0 0 0 0 0 0 -1.8884 1.3825 5.9950 C 0 0 0 0 0 0 -0.8684 2.1674 6.5717 C 0 0 0 0 0 0 0.3352 2.3699 5.8711 C 0 0 0 0 0 0 0.5268 1.7905 4.6021 C 0 0 0 0 0 0 -1.0608 2.9141 8.1632 S 0 0 0 0 0 0 -2.7103 2.5069 8.7981 C 0 0 0 0 0 0 2.0673 1.4604 -0.1513 H 0 0 0 0 0 0 1.0852 1.5671 -1.6131 H 0 0 0 0 0 0 0.3940 2.0315 -0.0571 H 0 0 0 0 0 0 -0.0938 -3.5670 -3.0598 H 0 0 0 0 0 0 0.2778 -1.9983 -3.6324 H 0 0 0 0 0 0 -2.6290 -1.8056 0.1337 H 0 0 0 0 0 0 -4.7164 -2.0683 1.4337 H 0 0 0 0 0 0 -4.6205 -2.7753 3.8164 H 0 0 0 0 0 0 -2.4601 -3.2102 4.8979 H 0 0 0 0 0 0 1.1528 -2.9118 5.3780 H 0 0 0 0 0 0 -0.3609 -2.0276 5.5236 H 0 0 0 0 0 0 -0.3500 -3.8084 5.5581 H 0 0 0 0 0 0 -1.2366 0.0489 2.3433 H 0 0 0 0 0 0 -2.4880 0.2004 4.3000 H 0 0 0 0 0 0 -2.8204 1.2138 6.5096 H 0 0 0 0 0 0 1.1168 2.9743 6.3075 H 0 0 0 0 0 0 1.4585 1.9741 4.0877 H 0 0 0 0 0 0 -2.8539 2.9638 9.7773 H 0 0 0 0 0 0 -3.4837 2.8842 8.1289 H 0 0 0 0 0 0 -2.8260 1.4283 8.9049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 3 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00755633 > 4_S_3_6_12_5 > 38.5968 > 8.29348e-05 > 1 > 4_S_3_6_12_5 > 4_S_3_6_12_5 > ZINC00755633-317 $$$$ ZINC00756867 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.1199 1.0192 -0.9084 C 0 0 0 0 0 0 -0.9124 1.8868 -0.6164 C 0 0 0 0 0 0 0.1609 1.9315 -1.5403 C 0 0 0 0 0 0 1.2965 2.7327 -1.2838 C 0 0 0 0 0 0 1.3110 3.4719 -0.0844 C 0 0 0 0 0 0 0.2691 3.4415 0.8380 C 0 0 0 0 0 0 -0.8597 2.6426 0.5792 C 0 0 0 0 0 0 0.4715 4.2267 1.9398 N 0 0 0 0 0 0 1.6812 4.7726 1.7074 C 0 0 0 0 0 0 2.3489 5.6498 2.5260 N 0 0 0 0 0 0 1.9531 5.9581 3.4018 H 0 0 0 0 0 0 3.5563 6.0965 2.1331 N 0 0 0 0 0 0 4.0681 5.6688 0.9522 C 0 0 0 0 0 0 3.4817 4.8157 0.0983 N 0 0 0 0 0 0 2.2565 4.3365 0.4539 C 0 0 0 0 0 0 5.6487 6.2742 0.4750 S 0 0 0 0 0 0 6.1707 7.4034 1.8096 C 0 0 0 0 0 0 7.5358 8.0588 1.6001 C 0 0 0 0 0 0 7.9195 8.8975 2.4108 O 0 0 0 0 0 0 8.2313 7.6687 0.5171 N 0 0 0 0 0 0 9.5066 8.0834 0.0466 C 0 0 0 0 0 0 9.8542 7.7176 -1.2720 C 0 0 0 0 0 0 11.1050 8.0794 -1.8090 C 0 0 0 0 0 0 12.0234 8.8059 -1.0295 C 0 0 0 0 0 0 11.6911 9.1674 0.2887 C 0 0 0 0 0 0 10.4409 8.8069 0.8284 C 0 0 0 0 0 0 13.5548 9.2475 -1.6878 Cl 0 0 0 0 0 0 2.4511 2.7894 -2.2657 C 0 0 0 0 0 0 -1.9377 -0.0036 -0.5777 H 0 0 0 0 0 0 -3.0059 1.3930 -0.3940 H 0 0 0 0 0 0 -2.3358 1.0015 -1.9771 H 0 0 0 0 0 0 0.1096 1.3469 -2.4484 H 0 0 0 0 0 0 -1.6715 2.6131 1.2916 H 0 0 0 0 0 0 5.4246 8.1911 1.9194 H 0 0 0 0 0 0 6.1945 6.8546 2.7514 H 0 0 0 0 0 0 7.7324 7.0063 -0.0602 H 0 0 0 0 0 0 9.1631 7.1599 -1.8871 H 0 0 0 0 0 0 11.3625 7.8003 -2.8201 H 0 0 0 0 0 0 12.3975 9.7211 0.8893 H 0 0 0 0 0 0 10.2279 9.0933 1.8470 H 0 0 0 0 0 0 2.6018 3.8113 -2.6150 H 0 0 0 0 0 0 3.3719 2.4534 -1.7878 H 0 0 0 0 0 0 2.2687 2.1566 -3.1345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00756867 > 25.2992 > 8.83162e-05 > 1 > ZINC00756867-318 $$$$ ZINC00758432 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.5792 2.7783 -0.1504 C 0 0 0 0 0 0 -2.7472 3.5997 0.8462 C 0 0 0 0 0 0 -2.0569 2.6629 1.8563 C 0 0 0 0 0 0 -0.9853 3.3573 2.7281 C 0 0 2 0 0 0 -1.5099 3.8076 3.5722 H 0 0 0 0 0 0 -0.3768 4.5768 2.0393 C 0 0 0 0 0 0 0.5730 5.3685 2.7213 C 0 0 0 0 0 0 1.1889 6.4639 2.0836 C 0 0 0 0 0 0 0.8199 6.7896 0.7596 C 0 0 0 0 0 0 -0.1586 6.0290 0.0905 C 0 0 0 0 0 0 -0.7760 4.9380 0.7308 C 0 0 0 0 0 0 -1.7612 4.2576 0.0552 O 0 0 0 0 0 0 2.2046 7.2771 2.8268 C 0 0 0 0 0 0 2.0978 7.5184 4.0231 O 0 0 0 0 0 0 3.2599 7.6667 2.1252 N 0 0 0 0 0 0 -0.0260 2.3608 3.2755 N 0 0 0 0 0 0 -0.5364 1.6629 4.4707 C 0 0 0 0 0 0 -0.3802 0.1470 4.4386 C 0 0 0 0 0 0 -1.0759 -0.6141 3.4747 C 0 0 0 0 0 0 -0.9321 -2.0146 3.4386 C 0 0 0 0 0 0 -0.0917 -2.6605 4.3655 C 0 0 0 0 0 0 0.6047 -1.9050 5.3283 C 0 0 0 0 0 0 0.4601 -0.5047 5.3659 C 0 0 0 0 0 0 1.2568 2.1413 2.8666 C 0 0 0 0 0 0 2.1251 1.6967 3.6189 O 0 0 0 0 0 0 1.5951 2.3326 1.4144 C 0 0 0 0 0 0 0.9576 1.5427 0.4310 C 0 0 0 0 0 0 1.2694 1.7061 -0.9326 C 0 0 0 0 0 0 2.2407 2.6470 -1.3219 C 0 0 0 0 0 0 2.9079 3.4105 -0.3453 C 0 0 0 0 0 0 2.5965 3.2504 1.0191 C 0 0 0 0 0 0 3.2591 4.0020 1.9317 F 0 0 0 0 0 0 -3.6550 4.6419 1.5317 C 0 0 0 0 0 0 -4.3669 2.2170 0.3528 H 0 0 0 0 0 0 -4.0527 3.4231 -0.8915 H 0 0 0 0 0 0 -2.9568 2.0663 -0.6934 H 0 0 0 0 0 0 -2.7926 2.1612 2.4856 H 0 0 0 0 0 0 -1.5849 1.8729 1.2787 H 0 0 0 0 0 0 0.8618 5.1213 3.7338 H 0 0 0 0 0 0 1.2627 7.6387 0.2606 H 0 0 0 0 0 0 -0.4569 6.2946 -0.9130 H 0 0 0 0 0 0 3.3568 7.3618 1.1722 H 0 0 0 0 0 0 3.9859 8.1697 2.6072 H 0 0 0 0 0 0 -0.0159 2.0628 5.3428 H 0 0 0 0 0 0 -1.5934 1.8703 4.6394 H 0 0 0 0 0 0 -1.7237 -0.1296 2.7601 H 0 0 0 0 0 0 -1.4652 -2.5948 2.6995 H 0 0 0 0 0 0 0.0223 -3.7344 4.3367 H 0 0 0 0 0 0 1.2562 -2.3979 6.0352 H 0 0 0 0 0 0 1.0112 0.0678 6.0985 H 0 0 0 0 0 0 0.2375 0.7934 0.7241 H 0 0 0 0 0 0 0.7699 1.1040 -1.6782 H 0 0 0 0 0 0 2.4837 2.7740 -2.3668 H 0 0 0 0 0 0 3.6643 4.1227 -0.6377 H 0 0 0 0 0 0 -3.1061 5.2775 2.2264 H 0 0 0 0 0 0 -4.1177 5.2993 0.7951 H 0 0 0 0 0 0 -4.4557 4.1607 2.0936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00758432 > 4_R_16_6_3_5 > -8.15437 > 0.000118192 > 1 > 4_R_16_6_3_5 > 4_R_16_6_3_5 > ZINC00758432-319 $$$$ ZINC00758494 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.8128 2.4783 2.1291 C 0 0 0 0 0 0 -3.6642 2.8959 0.6521 C 0 0 0 0 0 0 -3.6498 1.6940 -0.3121 C 0 0 0 0 0 0 -2.4314 0.7770 -0.0861 C 0 0 2 0 0 0 -2.5954 0.2671 0.8627 H 0 0 0 0 0 0 -1.1710 1.6027 0.1681 C 0 0 0 0 0 0 0.0985 0.9821 0.1520 C 0 0 0 0 0 0 1.2745 1.7312 0.3599 C 0 0 0 0 0 0 1.1690 3.1133 0.6339 C 0 0 0 0 0 0 -0.0948 3.7330 0.6738 C 0 0 0 0 0 0 -1.2682 2.9880 0.4506 C 0 0 0 0 0 0 -2.4701 3.6598 0.5008 O 0 0 0 0 0 0 2.6079 1.0461 0.3159 C 0 0 0 0 0 0 2.7495 -0.1301 0.6292 O 0 0 0 0 0 0 3.6159 1.7640 -0.1615 N 0 0 0 0 0 0 -2.3286 -0.2388 -1.1644 N 0 0 0 0 0 0 -2.6324 -1.6097 -0.7052 C 0 0 0 0 0 0 -4.1432 -1.8406 -0.5267 C 0 0 1 0 0 0 -4.7125 -1.4103 -1.3516 H 0 0 0 0 0 0 -4.5254 -3.3065 -0.3412 C 0 0 0 0 0 0 -5.8414 -3.2398 0.4202 C 0 0 0 0 0 0 -5.8898 -1.8069 0.9564 C 0 0 0 0 0 0 -4.5987 -1.2772 0.6922 O 0 0 0 0 0 0 -1.8413 0.0581 -2.4036 C 0 0 0 0 0 0 -1.5214 1.1944 -2.7529 O 0 0 0 0 0 0 -1.6330 -1.0510 -3.3955 C 0 0 0 0 0 0 -0.3175 -1.3783 -3.7917 C 0 0 0 0 0 0 -0.0882 -2.4052 -4.7283 C 0 0 0 0 0 0 -1.1767 -3.1024 -5.2860 C 0 0 0 0 0 0 -2.4921 -2.7650 -4.9129 C 0 0 0 0 0 0 -2.7238 -1.7383 -3.9769 C 0 0 0 0 0 0 -3.9994 -1.4230 -3.6511 F 0 0 0 0 0 0 -4.8060 3.8516 0.2744 C 0 0 0 0 0 0 -3.8744 3.3526 2.7773 H 0 0 0 0 0 0 -4.7149 1.8858 2.2829 H 0 0 0 0 0 0 -2.9668 1.8867 2.4777 H 0 0 0 0 0 0 -4.5767 1.1259 -0.2366 H 0 0 0 0 0 0 -3.6184 2.0867 -1.3292 H 0 0 0 0 0 0 0.1798 -0.0786 -0.0372 H 0 0 0 0 0 0 2.0494 3.7069 0.8281 H 0 0 0 0 0 0 -0.1717 4.7894 0.8843 H 0 0 0 0 0 0 3.4450 2.7013 -0.4842 H 0 0 0 0 0 0 4.5175 1.3240 -0.2367 H 0 0 0 0 0 0 -2.2338 -2.3715 -1.3727 H 0 0 0 0 0 0 -2.1171 -1.8026 0.2368 H 0 0 0 0 0 0 -4.6077 -3.8400 -1.2888 H 0 0 0 0 0 0 -3.7772 -3.8150 0.2685 H 0 0 0 0 0 0 -5.8640 -3.9734 1.2267 H 0 0 0 0 0 0 -6.6929 -3.4318 -0.2335 H 0 0 0 0 0 0 -6.1214 -1.7631 2.0210 H 0 0 0 0 0 0 -6.6368 -1.2192 0.4205 H 0 0 0 0 0 0 0.5186 -0.8364 -3.3711 H 0 0 0 0 0 0 0.9223 -2.6530 -5.0219 H 0 0 0 0 0 0 -1.0040 -3.8878 -6.0077 H 0 0 0 0 0 0 -3.3302 -3.2874 -5.3499 H 0 0 0 0 0 0 -4.6994 4.2053 -0.7517 H 0 0 0 0 0 0 -5.7778 3.3651 0.3597 H 0 0 0 0 0 0 -4.8148 4.7300 0.9203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00758494 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > -1.59848 > 5.83882e-05 > 1 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > ZINC00758494-320 $$$$ ZINC00758625 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.9660 1.4534 -1.8215 C 0 0 0 0 0 0 1.7062 1.7841 -0.3374 C 0 0 0 0 0 0 2.6546 1.0279 0.6119 C 0 0 0 0 0 0 2.4239 -0.4985 0.6281 C 0 0 2 0 0 0 2.9389 -0.9081 -0.2413 H 0 0 0 0 0 0 0.9632 -0.8622 0.3525 C 0 0 0 0 0 0 0.5591 -2.2153 0.3685 C 0 0 0 0 0 0 -0.7901 -2.5694 0.1620 C 0 0 0 0 0 0 -1.7370 -1.5527 -0.0954 C 0 0 0 0 0 0 -1.3350 -0.2037 -0.1363 C 0 0 0 0 0 0 0.0123 0.1472 0.0700 C 0 0 0 0 0 0 0.3554 1.4769 -0.0005 O 0 0 0 0 0 0 -1.1889 -4.0154 0.1801 C 0 0 0 0 0 0 -0.4328 -4.9047 -0.1897 O 0 0 0 0 0 0 -2.3844 -4.2857 0.6871 N 0 0 0 0 0 0 3.0371 -1.0768 1.8573 N 0 0 0 0 0 0 4.4601 -1.4256 1.6776 C 0 0 0 0 0 0 5.3870 -0.4836 2.4672 C 0 0 0 0 0 0 6.8482 -0.7837 2.1998 C 0 0 0 0 0 0 7.5238 -1.7449 2.9809 C 0 0 0 0 0 0 8.8809 -2.0303 2.7332 C 0 0 0 0 0 0 9.5659 -1.3567 1.7029 C 0 0 0 0 0 0 8.8918 -0.3992 0.9194 C 0 0 0 0 0 0 7.5354 -0.1131 1.1652 C 0 0 0 0 0 0 6.8936 0.8035 0.4011 F 0 0 0 0 0 0 2.3535 -1.4116 3.0043 C 0 0 0 0 0 0 2.8243 -2.5702 4.1206 S 0 0 0 0 0 0 1.3124 -0.5651 3.2127 N 0 0 0 0 0 0 0.4238 -0.5769 4.3716 C 0 0 0 0 0 0 1.8434 3.2988 -0.1218 C 0 0 0 0 0 0 1.2771 1.9967 -2.4688 H 0 0 0 0 0 0 2.9799 1.7267 -2.1149 H 0 0 0 0 0 0 1.8395 0.3929 -2.0388 H 0 0 0 0 0 0 2.4923 1.4213 1.6159 H 0 0 0 0 0 0 3.6965 1.2469 0.3739 H 0 0 0 0 0 0 1.2864 -2.9940 0.5561 H 0 0 0 0 0 0 -2.7707 -1.7992 -0.2877 H 0 0 0 0 0 0 -2.0592 0.5693 -0.3483 H 0 0 0 0 0 0 -2.9559 -3.5412 1.0469 H 0 0 0 0 0 0 -2.6606 -5.2520 0.7444 H 0 0 0 0 0 0 4.6466 -2.4640 1.9544 H 0 0 0 0 0 0 4.7378 -1.3680 0.6252 H 0 0 0 0 0 0 5.1844 0.5560 2.2085 H 0 0 0 0 0 0 5.2033 -0.5679 3.5388 H 0 0 0 0 0 0 7.0007 -2.2675 3.7696 H 0 0 0 0 0 0 9.3950 -2.7677 3.3332 H 0 0 0 0 0 0 10.6063 -1.5755 1.5117 H 0 0 0 0 0 0 9.4112 0.1175 0.1262 H 0 0 0 0 0 0 1.0993 0.0789 2.4636 H 0 0 0 0 0 0 -0.3416 0.1914 4.2639 H 0 0 0 0 0 0 -0.0760 -1.5419 4.4678 H 0 0 0 0 0 0 0.9779 -0.3791 5.2903 H 0 0 0 0 0 0 1.6176 3.5756 0.9084 H 0 0 0 0 0 0 2.8539 3.6430 -0.3444 H 0 0 0 0 0 0 1.1562 3.8513 -0.7634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00758625 > 4_R_16_6_3_5 > -20.9842 > 7.09744e-05 > 1 > 4_R_16_6_3_5 > 4_R_16_6_3_5 > ZINC00758625-321 $$$$ ZINC00765697 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.5919 -2.7153 7.7475 C 0 0 0 0 0 0 7.0861 -2.3478 9.0142 C 0 0 0 0 0 0 7.0835 -0.9944 9.4003 C 0 0 0 0 0 0 6.5860 -0.0245 8.5124 C 0 0 0 0 0 0 6.0807 -0.3653 7.2236 C 0 0 0 0 0 0 6.0955 -1.7333 6.8647 C 0 0 0 0 0 0 5.6549 0.8461 6.5735 C 0 0 0 0 0 0 5.8998 1.8692 7.4541 C 0 0 0 0 0 0 6.4564 1.3453 8.6097 N 0 0 0 0 0 0 6.7215 1.9050 9.4060 H 0 0 0 0 0 0 5.0570 0.9739 5.2073 C 0 0 0 0 0 0 3.5686 0.6056 5.2021 C 0 0 0 0 0 0 2.9903 0.7190 3.8736 N 0 0 0 0 0 0 1.7149 0.4790 3.5452 C 0 0 0 0 0 0 1.3455 0.6143 2.2645 N 0 0 0 0 0 0 0.0495 0.3318 2.1438 C 0 0 0 0 0 0 -0.6699 -0.0983 3.6804 S 0 0 0 0 0 0 0.8108 0.1093 4.4676 N 0 0 0 0 0 0 -0.5910 0.3946 0.9507 N 0 0 0 0 0 0 0.0122 0.9536 -0.2595 C 0 0 0 0 0 0 -0.6468 2.2971 -0.6119 C 0 0 0 0 0 0 -2.1710 2.1435 -0.7510 C 0 0 0 0 0 0 -2.7756 1.4835 0.5051 C 0 0 2 0 0 0 -2.6220 2.1614 1.3468 H 0 0 0 0 0 0 -2.0305 0.1655 0.8077 C 0 0 0 0 0 0 -4.2913 1.2666 0.3434 C 0 0 0 0 0 0 -4.8593 0.8262 1.5608 O 0 0 0 0 0 0 6.5920 -3.7550 7.4510 H 0 0 0 0 0 0 7.4649 -3.1043 9.6874 H 0 0 0 0 0 0 7.4597 -0.7074 10.3700 H 0 0 0 0 0 0 5.7167 -2.0239 5.8967 H 0 0 0 0 0 0 5.7187 2.9303 7.3467 H 0 0 0 0 0 0 5.5977 0.3295 4.5130 H 0 0 0 0 0 0 5.1859 1.9924 4.8391 H 0 0 0 0 0 0 3.0194 1.2549 5.8860 H 0 0 0 0 0 0 3.4326 -0.4160 5.5610 H 0 0 0 0 0 0 3.5926 0.9830 3.1102 H 0 0 0 0 0 0 -0.1213 0.2451 -1.0779 H 0 0 0 0 0 0 1.0893 1.0870 -0.1530 H 0 0 0 0 0 0 -0.4192 3.0263 0.1669 H 0 0 0 0 0 0 -0.2222 2.6896 -1.5364 H 0 0 0 0 0 0 -2.6267 3.1188 -0.9236 H 0 0 0 0 0 0 -2.3919 1.5343 -1.6283 H 0 0 0 0 0 0 -2.4545 -0.3034 1.6952 H 0 0 0 0 0 0 -2.1911 -0.5459 -0.0033 H 0 0 0 0 0 0 -4.7760 2.1998 0.0527 H 0 0 0 0 0 0 -4.4966 0.5380 -0.4424 H 0 0 0 0 0 0 -5.7956 0.7421 1.4532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00765697 > 23_R_26_25_22_24 > -0.519497 > 8.00535e-05 > 1 > 23_R_26_25_22_24 > 23_R_26_25_22_24 > ZINC00765697-322 $$$$ ZINC00766055 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.2345 4.1559 -1.2996 C 0 0 0 0 0 0 -5.6924 4.7980 -0.1347 C 0 0 0 0 0 0 -4.8391 4.9281 0.9770 C 0 0 0 0 0 0 -3.5265 4.4141 0.9351 C 0 0 0 0 0 0 -3.0558 3.7796 -0.2455 C 0 0 0 0 0 0 -3.9216 3.6507 -1.3527 C 0 0 0 0 0 0 -1.6482 3.2169 -0.3696 C 0 0 0 0 0 0 -1.6427 1.7641 -0.3867 N 0 0 0 0 0 0 -0.6389 0.9991 0.0523 C 0 0 0 0 0 0 -0.9367 -0.2077 0.5544 N 0 0 0 0 0 0 0.1699 -0.7803 1.0216 C 0 0 0 0 0 0 1.5757 0.2380 0.7975 S 0 0 0 0 0 0 0.6269 1.4449 0.0900 N 0 0 0 0 0 0 0.1373 -1.9917 1.6285 N 0 0 0 0 0 0 -1.0643 -2.8318 1.7046 C 0 0 0 0 0 0 -0.8072 -4.2361 1.1296 C 0 0 0 0 0 0 0.3894 -4.9001 1.8243 C 0 0 0 0 0 0 1.6159 -3.9854 1.7151 C 0 0 0 0 0 0 1.3071 -2.5887 2.2804 C 0 0 0 0 0 0 0.6769 -6.1453 1.2202 O 0 0 0 0 0 0 -2.4946 4.5901 2.3648 S 0 0 0 0 0 0 -3.4547 3.7878 3.6209 C 0 0 0 0 0 0 -4.2338 4.5902 4.4787 C 0 0 0 0 0 0 -5.0058 4.0021 5.4978 C 0 0 0 0 0 0 -4.9976 2.6052 5.6647 C 0 0 0 0 0 0 -4.2164 1.7991 4.8143 C 0 0 0 0 0 0 -3.4353 2.3791 3.7884 C 0 0 0 0 0 0 -2.6055 1.5017 2.8611 C 0 0 0 0 0 0 -2.4968 0.1426 3.2459 O 0 0 0 0 0 0 -5.8883 4.0547 -2.1542 H 0 0 0 0 0 0 -6.6979 5.1909 -0.0920 H 0 0 0 0 0 0 -5.1978 5.4220 1.8677 H 0 0 0 0 0 0 -3.5726 3.1640 -2.2523 H 0 0 0 0 0 0 -1.0000 3.5853 0.4252 H 0 0 0 0 0 0 -1.2091 3.5773 -1.3007 H 0 0 0 0 0 0 -2.5515 1.3282 -0.3680 H 0 0 0 0 0 0 -1.3695 -2.9086 2.7493 H 0 0 0 0 0 0 -1.9075 -2.3862 1.1763 H 0 0 0 0 0 0 -0.6172 -4.1552 0.0580 H 0 0 0 0 0 0 -1.7025 -4.8483 1.2415 H 0 0 0 0 0 0 0.1555 -5.0683 2.8770 H 0 0 0 0 0 0 1.9222 -3.8962 0.6717 H 0 0 0 0 0 0 2.4599 -4.4245 2.2483 H 0 0 0 0 0 0 2.1935 -1.9629 2.1860 H 0 0 0 0 0 0 1.1058 -2.6623 3.3501 H 0 0 0 0 0 0 -0.0605 -6.7252 1.3390 H 0 0 0 0 0 0 -4.2352 5.6631 4.3554 H 0 0 0 0 0 0 -5.6006 4.6224 6.1523 H 0 0 0 0 0 0 -5.5880 2.1489 6.4462 H 0 0 0 0 0 0 -4.2198 0.7278 4.9538 H 0 0 0 0 0 0 -3.0672 1.5391 1.8759 H 0 0 0 0 0 0 -1.5990 1.9121 2.7726 H 0 0 0 0 0 0 -1.9681 -0.2978 2.5909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00766055 > -0.763938 > 0.000117928 > 1 > ZINC00766055-323 $$$$ ZINC00766400 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.9732 4.0614 -1.7718 C 0 0 0 0 0 0 -1.7393 4.5997 -1.3589 C 0 0 0 0 0 0 -0.7807 3.7723 -0.7431 C 0 0 0 0 0 0 -1.0551 2.4045 -0.5282 C 0 0 0 0 0 0 -2.2907 1.8681 -0.9481 C 0 0 0 0 0 0 -3.2476 2.6953 -1.5678 C 0 0 0 0 0 0 -0.0346 1.5176 0.1698 C 0 0 0 0 0 0 -0.3088 1.2866 1.6778 C 0 0 1 0 0 0 -1.2615 0.7619 1.7670 H 0 0 0 0 0 0 0.7726 0.4143 2.3317 C 0 0 0 0 0 0 1.9945 1.1341 2.3650 O 0 0 0 0 0 0 -0.4057 2.5287 2.4286 N 0 0 0 0 0 0 -1.4673 3.3381 2.5120 C 0 0 0 0 0 0 -1.2703 4.6355 2.7853 N 0 0 0 0 0 0 -2.4359 5.2779 2.7513 C 0 0 0 0 0 0 -3.7674 4.1938 2.4113 S 0 0 0 0 0 0 -2.7150 2.8776 2.3181 N 0 0 0 0 0 0 -2.5276 6.6119 2.9692 N 0 0 0 0 0 0 -1.3676 7.4271 3.3517 C 0 0 0 0 0 0 -1.3827 8.8205 2.6968 C 0 0 0 0 0 0 -2.6573 9.5032 2.9126 N 0 0 0 0 0 0 -3.7759 8.7165 2.3963 C 0 0 0 0 0 0 -3.8172 7.3099 3.0287 C 0 0 0 0 0 0 -2.8185 10.5681 3.7317 C 0 0 0 0 0 0 -3.8436 11.5096 3.4828 C 0 0 0 0 0 0 -4.0202 12.6203 4.3307 C 0 0 0 0 0 0 -3.1742 12.8015 5.4389 C 0 0 0 0 0 0 -2.1508 11.8730 5.6980 C 0 0 0 0 0 0 -1.9729 10.7634 4.8487 C 0 0 0 0 0 0 -3.3446 13.8676 6.2545 F 0 0 0 0 0 0 -3.7090 4.6965 -2.2429 H 0 0 0 0 0 0 -1.5284 5.6485 -1.5086 H 0 0 0 0 0 0 0.1576 4.1955 -0.4141 H 0 0 0 0 0 0 -2.5144 0.8244 -0.7829 H 0 0 0 0 0 0 -4.1951 2.2820 -1.8811 H 0 0 0 0 0 0 -0.0020 0.5582 -0.3474 H 0 0 0 0 0 0 0.9550 1.9567 0.0356 H 0 0 0 0 0 0 0.4813 0.1499 3.3497 H 0 0 0 0 0 0 0.9037 -0.5198 1.7831 H 0 0 0 0 0 0 2.6336 0.6238 2.8395 H 0 0 0 0 0 0 0.4957 2.9488 2.6054 H 0 0 0 0 0 0 -1.3673 7.5292 4.4373 H 0 0 0 0 0 0 -0.4298 6.9355 3.0911 H 0 0 0 0 0 0 -1.2324 8.7110 1.6218 H 0 0 0 0 0 0 -0.5421 9.4189 3.0490 H 0 0 0 0 0 0 -3.6690 8.6295 1.3140 H 0 0 0 0 0 0 -4.7319 9.2094 2.5710 H 0 0 0 0 0 0 -4.6053 6.7390 2.5392 H 0 0 0 0 0 0 -4.1050 7.3942 4.0774 H 0 0 0 0 0 0 -4.4923 11.4009 2.6272 H 0 0 0 0 0 0 -4.8017 13.3376 4.1309 H 0 0 0 0 0 0 -1.5050 12.0125 6.5516 H 0 0 0 0 0 0 -1.1907 10.0570 5.0801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00766400 > 8_S_12_10_7_9 > -0.848934 > 0.000113656 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC00766400-324 $$$$ ZINC00766402 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.8753 3.8149 -1.9660 C 0 0 0 0 0 0 -1.6352 4.3541 -1.5733 C 0 0 0 0 0 0 -0.7299 3.5712 -0.8316 C 0 0 0 0 0 0 -1.0643 2.2481 -0.4707 C 0 0 0 0 0 0 -2.3057 1.7100 -0.8707 C 0 0 0 0 0 0 -3.2093 2.4924 -1.6160 C 0 0 0 0 0 0 -0.1019 1.4133 0.3612 C 0 0 0 0 0 0 -0.4329 1.3705 1.8746 C 0 0 1 0 0 0 -1.4100 0.8984 1.9892 H 0 0 0 0 0 0 0.5878 0.5374 2.6634 C 0 0 0 0 0 0 1.8393 1.2051 2.6563 O 0 0 0 0 0 0 -0.4985 2.6945 2.4734 N 0 0 0 0 0 0 -1.5268 3.5489 2.4305 C 0 0 0 0 0 0 -1.2837 4.8593 2.5736 N 0 0 0 0 0 0 -2.4198 5.5390 2.4311 C 0 0 0 0 0 0 -3.7847 4.4775 2.1579 S 0 0 0 0 0 0 -2.7861 3.1192 2.2405 N 0 0 0 0 0 0 -2.4640 6.8907 2.5106 N 0 0 0 0 0 0 -1.2788 7.6682 2.9101 C 0 0 0 0 0 0 -1.2824 9.1159 2.3864 C 0 0 0 0 0 0 -2.5616 9.7598 2.6649 N 0 0 0 0 0 0 -3.6274 9.0557 1.9619 C 0 0 0 0 0 0 -3.7468 7.6089 2.4736 C 0 0 0 0 0 0 -2.7854 10.5337 3.7966 C 0 0 0 0 0 0 -4.0464 10.8122 4.1011 N 0 0 0 0 0 0 -4.2667 11.5577 5.1923 C 0 0 0 0 0 0 -3.2190 12.0278 5.9891 C 0 0 0 0 0 0 -1.9319 11.6732 5.5753 C 0 0 0 0 0 0 -1.7209 10.9278 4.4824 N 0 0 0 0 0 0 -3.5703 4.4164 -2.5334 H 0 0 0 0 0 0 -1.3789 5.3703 -1.8349 H 0 0 0 0 0 0 0.2130 3.9967 -0.5194 H 0 0 0 0 0 0 -2.5752 0.7012 -0.5945 H 0 0 0 0 0 0 -4.1618 2.0790 -1.9137 H 0 0 0 0 0 0 -0.0913 0.3995 -0.0400 H 0 0 0 0 0 0 0.9081 1.7980 0.2128 H 0 0 0 0 0 0 0.2539 0.4069 3.6943 H 0 0 0 0 0 0 0.6933 -0.4593 2.2320 H 0 0 0 0 0 0 2.4388 0.7308 3.2128 H 0 0 0 0 0 0 0.4139 3.0962 2.6363 H 0 0 0 0 0 0 -1.2320 7.6757 3.9998 H 0 0 0 0 0 0 -0.3632 7.1839 2.5681 H 0 0 0 0 0 0 -1.1201 9.1145 1.3083 H 0 0 0 0 0 0 -0.4443 9.6718 2.8075 H 0 0 0 0 0 0 -3.3977 9.0500 0.8961 H 0 0 0 0 0 0 -4.5841 9.5710 2.0526 H 0 0 0 0 0 0 -4.4677 7.0869 1.8445 H 0 0 0 0 0 0 -4.1617 7.6152 3.4827 H 0 0 0 0 0 0 -5.2952 11.7813 5.4339 H 0 0 0 0 0 0 -3.3929 12.6281 6.8690 H 0 0 0 0 0 0 -1.0603 11.9908 6.1283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC00766402 > 8_S_12_10_7_9 > -131.536 > 0.000114254 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC00766402-325 $$$$ ZINC00766404 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.5022 10.0741 5.8739 C 0 0 0 0 0 0 -2.9730 10.7430 4.6166 C 0 0 0 0 0 0 -2.9824 12.1510 4.5356 C 0 0 0 0 0 0 -2.4930 12.8002 3.3884 C 0 0 0 0 0 0 -1.9926 12.0437 2.3140 C 0 0 0 0 0 0 -1.9790 10.6348 2.3788 C 0 0 0 0 0 0 -2.4696 9.9767 3.5350 C 0 0 0 0 0 0 -2.4607 8.6300 3.6086 N 0 0 0 0 0 0 -3.6356 7.8355 3.2499 C 0 0 0 0 0 0 -3.8778 6.6765 4.2381 C 0 0 0 0 0 0 -2.6602 5.8924 4.4335 N 0 0 0 0 0 0 -1.5767 6.7236 4.9589 C 0 0 0 0 0 0 -1.2595 7.8894 4.0002 C 0 0 0 0 0 0 -2.4324 4.7324 3.7743 C 0 0 0 0 0 0 -1.2331 4.1550 3.7549 N 0 0 0 0 0 0 -1.2790 3.0643 2.9773 C 0 0 0 0 0 0 -2.4438 2.6840 2.4243 N 0 0 0 0 0 0 -3.6073 3.8335 2.8403 S 0 0 0 0 0 0 -0.1463 2.3946 2.7374 N 0 0 0 0 0 0 0.1793 1.6657 1.5205 C 0 0 1 0 0 0 -0.7187 1.1377 1.1955 H 0 0 0 0 0 0 0.6272 2.5947 0.3610 C 0 0 0 0 0 0 -0.3515 3.7123 0.0287 C 0 0 0 0 0 0 -1.4827 3.4512 -0.7732 C 0 0 0 0 0 0 -2.4106 4.4761 -1.0440 C 0 0 0 0 0 0 -2.2119 5.7661 -0.5150 C 0 0 0 0 0 0 -1.0803 6.0321 0.2790 C 0 0 0 0 0 0 -0.1486 5.0107 0.5439 C 0 0 0 0 0 0 1.2469 0.6160 1.8611 C 0 0 0 0 0 0 2.3784 1.2660 2.4169 O 0 0 0 0 0 0 -1.4398 9.8496 1.1960 C 0 0 0 0 0 0 -2.7608 9.3844 6.2765 H 0 0 0 0 0 0 -3.7388 10.8030 6.6484 H 0 0 0 0 0 0 -4.4074 9.5122 5.6466 H 0 0 0 0 0 0 -3.3640 12.7413 5.3555 H 0 0 0 0 0 0 -2.5015 13.8791 3.3325 H 0 0 0 0 0 0 -1.6198 12.5522 1.4372 H 0 0 0 0 0 0 -3.4850 7.4357 2.2464 H 0 0 0 0 0 0 -4.5189 8.4742 3.2011 H 0 0 0 0 0 0 -4.7117 6.0619 3.9007 H 0 0 0 0 0 0 -4.1825 7.0809 5.2039 H 0 0 0 0 0 0 -1.8842 7.1198 5.9269 H 0 0 0 0 0 0 -0.6747 6.1419 5.1517 H 0 0 0 0 0 0 -0.7856 7.4965 3.1006 H 0 0 0 0 0 0 -0.5381 8.5644 4.4633 H 0 0 0 0 0 0 0.6766 2.7384 3.2112 H 0 0 0 0 0 0 0.7944 2.0021 -0.5389 H 0 0 0 0 0 0 1.5922 3.0445 0.5985 H 0 0 0 0 0 0 -1.6522 2.4599 -1.1673 H 0 0 0 0 0 0 -3.2800 4.2691 -1.6506 H 0 0 0 0 0 0 -2.9274 6.5501 -0.7150 H 0 0 0 0 0 0 -0.9289 7.0162 0.6949 H 0 0 0 0 0 0 0.7064 5.2181 1.1712 H 0 0 0 0 0 0 0.8535 -0.1041 2.5808 H 0 0 0 0 0 0 1.5381 0.0543 0.9720 H 0 0 0 0 0 0 2.9881 0.6083 2.7168 H 0 0 0 0 0 0 -2.1712 9.1113 0.8679 H 0 0 0 0 0 0 -1.2155 10.4989 0.3502 H 0 0 0 0 0 0 -0.5243 9.3304 1.4779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00766404 > 20_S_19_29_22_21 > -1.02663 > 8.18934e-05 > 1 > 20_S_19_29_22_21 > 20_S_19_29_22_21 > ZINC00766404-326 $$$$ ZINC00766618 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1575 16.8861 -2.8257 C 0 0 0 0 0 0 1.2617 16.1374 -3.2740 C 0 0 0 0 0 0 1.1701 14.7352 -3.3697 C 0 0 0 0 0 0 -0.0230 14.0676 -3.0149 C 0 0 0 0 0 0 -1.1303 14.8288 -2.5719 C 0 0 0 0 0 0 -1.0387 16.2314 -2.4770 C 0 0 0 0 0 0 -0.0862 12.5483 -3.1240 C 0 0 1 0 0 0 0.1874 12.2812 -4.1466 H 0 0 0 0 0 0 0.8708 11.8648 -2.1339 C 0 0 0 0 0 0 0.7144 10.4227 -2.1996 N 0 0 0 0 0 0 1.4669 9.5023 -1.5913 C 0 0 0 0 0 0 1.1319 8.2107 -1.7080 N 0 0 0 0 0 0 2.0024 7.4614 -1.0336 C 0 0 0 0 0 0 3.2306 8.4357 -0.2542 S 0 0 0 0 0 0 2.5416 9.8523 -0.8653 N 0 0 0 0 0 0 1.8982 6.1121 -0.9774 N 0 0 0 0 0 0 2.7711 5.3038 -0.1165 C 0 0 0 0 0 0 3.0723 3.9023 -0.6862 C 0 0 0 0 0 0 1.8489 3.2191 -1.0994 N 0 0 0 0 0 0 1.1182 4.0033 -2.0921 C 0 0 0 0 0 0 0.7505 5.3985 -1.5544 C 0 0 0 0 0 0 1.3278 2.1639 -0.4310 C 0 0 0 0 0 0 -0.0643 2.0617 -0.2009 C 0 0 0 0 0 0 -0.5971 0.9618 0.4992 C 0 0 0 0 0 0 0.2550 -0.0502 0.9751 C 0 0 0 0 0 0 1.6401 0.0378 0.7509 C 0 0 0 0 0 0 2.1730 1.1388 0.0526 C 0 0 0 0 0 0 -0.2571 -1.1070 1.6472 F 0 0 0 0 0 0 -1.3722 12.0125 -2.8709 O 0 0 0 0 0 0 0.2260 17.9620 -2.7542 H 0 0 0 0 0 0 2.1789 16.6392 -3.5469 H 0 0 0 0 0 0 2.0232 14.1716 -3.7193 H 0 0 0 0 0 0 -2.0620 14.3496 -2.3099 H 0 0 0 0 0 0 -1.8897 16.8057 -2.1402 H 0 0 0 0 0 0 0.6734 12.1978 -1.1138 H 0 0 0 0 0 0 1.9051 12.1299 -2.3583 H 0 0 0 0 0 0 -0.1033 10.1041 -2.7044 H 0 0 0 0 0 0 2.2821 5.2003 0.8531 H 0 0 0 0 0 0 3.7204 5.8053 0.0691 H 0 0 0 0 0 0 3.6249 3.3300 0.0585 H 0 0 0 0 0 0 3.7294 3.9914 -1.5525 H 0 0 0 0 0 0 1.7533 4.1159 -2.9721 H 0 0 0 0 0 0 0.2280 3.4793 -2.4412 H 0 0 0 0 0 0 -0.0136 5.3059 -0.7819 H 0 0 0 0 0 0 0.2978 5.9688 -2.3663 H 0 0 0 0 0 0 -0.7391 2.8321 -0.5406 H 0 0 0 0 0 0 -1.6598 0.8934 0.6756 H 0 0 0 0 0 0 2.2914 -0.7436 1.1122 H 0 0 0 0 0 0 3.2369 1.1749 -0.1248 H 0 0 0 0 0 0 -1.5250 12.0868 -1.9414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00766618 > 7_S_29_9_4_8 > -8.68987 > 0.000121362 > 1 > 7_S_29_9_4_8 > 7_S_29_9_4_8 > ZINC00766618-327 $$$$ ZINC00766620 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.1035 14.6838 -2.5550 C 0 0 0 0 0 0 0.0072 13.9840 -3.0624 C 0 0 0 0 0 0 -0.0577 12.5873 -3.2322 C 0 0 0 0 0 0 -1.2301 11.8764 -2.8932 C 0 0 0 0 0 0 -2.3441 12.5888 -2.3900 C 0 0 0 0 0 0 -2.2794 13.9859 -2.2211 C 0 0 0 0 0 0 -1.2643 10.3642 -3.0830 C 0 0 1 0 0 0 -0.9988 10.1577 -4.1216 H 0 0 0 0 0 0 -0.2810 9.6493 -2.1422 C 0 0 0 0 0 0 -0.4084 8.2097 -2.2825 N 0 0 0 0 0 0 0.3691 7.2749 -1.7299 C 0 0 0 0 0 0 0.0601 5.9844 -1.9117 N 0 0 0 0 0 0 0.9528 5.2197 -1.2851 C 0 0 0 0 0 0 2.1677 6.1778 -0.4657 S 0 0 0 0 0 0 1.4433 7.6093 -0.9958 N 0 0 0 0 0 0 0.8774 3.8676 -1.2973 N 0 0 0 0 0 0 1.7911 3.0538 -0.4808 C 0 0 0 0 0 0 1.9875 1.6231 -1.0137 C 0 0 0 0 0 0 0.6985 0.9984 -1.2850 N 0 0 0 0 0 0 0.0077 1.7375 -2.3359 C 0 0 0 0 0 0 -0.2866 3.1784 -1.8806 C 0 0 0 0 0 0 0.0336 0.2035 -0.3599 C 0 0 0 0 0 0 0.7121 -0.1696 0.7174 N 0 0 0 0 0 0 0.0744 -0.9364 1.6122 C 0 0 0 0 0 0 -1.2542 -1.3313 1.4324 C 0 0 0 0 0 0 -1.8720 -0.8788 0.2631 C 0 0 0 0 0 0 -1.2263 -0.1130 -0.6265 N 0 0 0 0 0 0 -2.5359 9.7891 -2.8438 O 0 0 0 0 0 0 -1.0555 15.7556 -2.4266 H 0 0 0 0 0 0 0.9088 14.5191 -3.3238 H 0 0 0 0 0 0 0.8000 12.0614 -3.6266 H 0 0 0 0 0 0 -3.2606 12.0762 -2.1378 H 0 0 0 0 0 0 -3.1354 14.5230 -1.8386 H 0 0 0 0 0 0 -0.4718 9.9236 -1.1036 H 0 0 0 0 0 0 0.7446 9.9477 -2.3644 H 0 0 0 0 0 0 -1.2236 7.8995 -2.7964 H 0 0 0 0 0 0 1.3912 3.0090 0.5334 H 0 0 0 0 0 0 2.7715 3.5242 -0.4077 H 0 0 0 0 0 0 2.5849 1.0359 -0.3156 H 0 0 0 0 0 0 2.5629 1.6516 -1.9394 H 0 0 0 0 0 0 0.6412 1.7566 -3.2230 H 0 0 0 0 0 0 -0.9137 1.2435 -2.6454 H 0 0 0 0 0 0 -1.0813 3.1675 -1.1335 H 0 0 0 0 0 0 -0.6775 3.7331 -2.7347 H 0 0 0 0 0 0 0.6328 -1.2379 2.4861 H 0 0 0 0 0 0 -1.7712 -1.9484 2.1513 H 0 0 0 0 0 0 -2.8972 -1.1334 0.0387 H 0 0 0 0 0 0 -2.6730 9.7997 -1.9089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00766620 > 7_S_28_9_4_8 > -139.464 > 0.000127449 > 1 > 7_S_28_9_4_8 > 7_S_28_9_4_8 > ZINC00766620-328 $$$$ ZINC00766622 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.0214 2.8689 2.7753 C 0 0 0 0 0 0 0.5430 3.7346 1.6609 C 0 0 0 0 0 0 0.5507 5.1352 1.8264 C 0 0 0 0 0 0 1.0544 5.9691 0.8125 C 0 0 0 0 0 0 1.5571 5.4061 -0.3737 C 0 0 0 0 0 0 1.5610 4.0073 -0.5529 C 0 0 0 0 0 0 1.0510 3.1631 0.4659 C 0 0 0 0 0 0 1.0516 1.8257 0.2919 N 0 0 0 0 0 0 0.0026 1.1577 -0.4792 C 0 0 0 0 0 0 0.5514 -0.0099 -1.3243 C 0 0 0 0 0 0 1.3747 -0.9049 -0.5133 N 0 0 0 0 0 0 2.5054 -0.1904 0.0798 C 0 0 0 0 0 0 2.0164 0.9632 0.9769 C 0 0 0 0 0 0 0.9216 -2.0865 -0.0346 C 0 0 0 0 0 0 1.5996 -2.7887 0.8712 N 0 0 0 0 0 0 0.9205 -3.9030 1.1724 C 0 0 0 0 0 0 -0.2568 -4.1521 0.5750 N 0 0 0 0 0 0 -0.5771 -2.8718 -0.4803 S 0 0 0 0 0 0 1.4345 -4.7511 2.0669 N 0 0 0 0 0 0 0.8923 -6.0377 2.4656 C 0 0 0 0 0 0 1.6950 -6.6100 3.6450 C 0 0 1 0 0 0 1.5733 -5.9693 4.5205 H 0 0 0 0 0 0 1.2183 -8.0062 4.0292 C 0 0 0 0 0 0 2.0462 -9.1434 3.8773 C 0 0 0 0 0 0 1.5746 -10.4213 4.2367 C 0 0 0 0 0 0 0.2741 -10.5746 4.7528 C 0 0 0 0 0 0 -0.5539 -9.4479 4.9136 C 0 0 0 0 0 0 -0.0822 -8.1701 4.5550 C 0 0 0 0 0 0 3.0576 -6.5588 3.2633 O 0 0 0 0 0 0 2.1279 3.4313 -1.8400 C 0 0 0 0 0 0 0.7873 2.3651 3.3038 H 0 0 0 0 0 0 -0.5821 3.4627 3.4967 H 0 0 0 0 0 0 -0.6945 2.1122 2.3725 H 0 0 0 0 0 0 0.1670 5.5781 2.7336 H 0 0 0 0 0 0 1.0562 7.0413 0.9453 H 0 0 0 0 0 0 1.9443 6.0551 -1.1452 H 0 0 0 0 0 0 -0.5058 1.8770 -1.1230 H 0 0 0 0 0 0 -0.7475 0.7840 0.2185 H 0 0 0 0 0 0 -0.2667 -0.5356 -1.8152 H 0 0 0 0 0 0 1.1710 0.3881 -2.1289 H 0 0 0 0 0 0 3.1563 -0.8557 0.6481 H 0 0 0 0 0 0 3.1225 0.2109 -0.7248 H 0 0 0 0 0 0 1.5435 0.5504 1.8685 H 0 0 0 0 0 0 2.8679 1.5537 1.3188 H 0 0 0 0 0 0 2.3420 -4.5296 2.4571 H 0 0 0 0 0 0 -0.1575 -5.9217 2.7392 H 0 0 0 0 0 0 0.9232 -6.7165 1.6120 H 0 0 0 0 0 0 3.0515 -9.0487 3.4941 H 0 0 0 0 0 0 2.2140 -11.2844 4.1199 H 0 0 0 0 0 0 -0.0859 -11.5550 5.0297 H 0 0 0 0 0 0 -1.5506 -9.5636 5.3143 H 0 0 0 0 0 0 -0.7256 -7.3121 4.6870 H 0 0 0 0 0 0 3.1208 -6.9556 2.4080 H 0 0 0 0 0 0 1.3286 3.0039 -2.4443 H 0 0 0 0 0 0 2.6341 4.1933 -2.4320 H 0 0 0 0 0 0 2.8494 2.6446 -1.6186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00766622 > 21_R_29_20_23_22 > -7.61722 > 7.35171e-05 > 1 > 21_R_29_20_23_22 > 21_R_29_20_23_22 > ZINC00766622-329 $$$$ ZINC00773340 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.6823 1.3684 -0.7753 C 0 0 0 0 0 0 -1.5154 1.9720 0.1852 C 0 0 0 0 0 0 -1.4542 3.3637 0.3946 C 0 0 0 0 0 0 -0.5674 4.1678 -0.3564 C 0 0 0 0 0 0 0.2727 3.5490 -1.3069 C 0 0 0 0 0 0 0.2145 2.1576 -1.5199 C 0 0 0 0 0 0 -0.4974 5.6125 -0.1491 C 0 0 0 0 0 0 -1.4322 6.5913 0.0471 C 0 0 0 0 0 0 -0.7038 7.8000 0.2465 C 0 0 0 0 0 0 0.5976 7.5543 0.1349 N 0 0 0 0 0 0 0.7359 6.1828 -0.1249 O 0 0 0 0 0 0 -1.1509 9.1771 0.5092 C 0 0 0 0 0 0 -2.2990 9.7065 -0.1228 C 0 0 0 0 0 0 -2.7169 11.0271 0.1379 C 0 0 0 0 0 0 -1.9875 11.8338 1.0303 C 0 0 0 0 0 0 -0.8396 11.3204 1.6609 C 0 0 0 0 0 0 -0.4238 9.9991 1.4003 C 0 0 0 0 0 0 -2.3879 13.1022 1.2793 F 0 0 0 0 0 0 -2.9154 6.4191 0.1107 C 0 0 0 0 0 0 -3.5901 7.0173 0.9438 O 0 0 0 0 0 0 -3.4452 5.6147 -0.8144 N 0 0 0 0 0 0 -4.8459 5.2526 -0.9420 C 0 0 1 0 0 0 -5.3490 5.3343 0.0242 H 0 0 0 0 0 0 -5.5392 6.1966 -1.9472 C 0 0 0 0 0 0 -6.9634 5.7326 -2.2863 C 0 0 0 0 0 0 -6.9569 4.2923 -2.8184 C 0 0 0 0 0 0 -6.3125 3.3346 -1.8034 C 0 0 0 0 0 0 -4.8942 3.7774 -1.4005 C 0 0 1 0 0 0 -4.5438 3.1398 -0.5863 H 0 0 0 0 0 0 -4.0007 3.5987 -2.4900 O 0 0 0 0 0 0 -0.7232 0.3002 -0.9345 H 0 0 0 0 0 0 -2.1957 1.3674 0.7675 H 0 0 0 0 0 0 -2.0894 3.8160 1.1427 H 0 0 0 0 0 0 0.9658 4.1492 -1.8798 H 0 0 0 0 0 0 0.8617 1.6967 -2.2524 H 0 0 0 0 0 0 -2.8669 9.0998 -0.8118 H 0 0 0 0 0 0 -3.5976 11.4240 -0.3444 H 0 0 0 0 0 0 -0.2802 11.9422 2.3438 H 0 0 0 0 0 0 0.4591 9.6104 1.8872 H 0 0 0 0 0 0 -2.8516 5.1428 -1.4847 H 0 0 0 0 0 0 -5.5657 7.2108 -1.5465 H 0 0 0 0 0 0 -4.9556 6.2445 -2.8679 H 0 0 0 0 0 0 -7.4031 6.4009 -3.0277 H 0 0 0 0 0 0 -7.5941 5.7989 -1.3986 H 0 0 0 0 0 0 -6.4099 4.2520 -3.7618 H 0 0 0 0 0 0 -7.9757 3.9718 -3.0388 H 0 0 0 0 0 0 -6.2993 2.3189 -2.2001 H 0 0 0 0 0 0 -6.9372 3.2995 -0.9096 H 0 0 0 0 0 0 -3.9994 2.6856 -2.7361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC00773340 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > -2.53504 > 0.000123394 > 1 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > ZINC00773340-330 $$$$ ZINC00773347 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.1173 -1.2697 5.1418 C 0 0 0 0 0 0 -1.1593 0.2554 5.0398 C 0 0 0 0 0 0 0.1618 0.7067 4.7880 O 0 0 0 0 0 0 0.4265 2.0597 4.8028 C 0 0 0 0 0 0 -0.5849 3.0468 4.9197 C 0 0 0 0 0 0 -0.2548 4.4148 4.9148 C 0 0 0 0 0 0 1.0866 4.8135 4.7860 C 0 0 0 0 0 0 2.0952 3.8405 4.6656 C 0 0 0 0 0 0 1.7803 2.4650 4.6810 C 0 0 0 0 0 0 2.8688 1.4947 4.5607 C 0 0 0 0 0 0 3.2614 0.4030 5.2868 C 0 0 0 0 0 0 4.3924 -0.1368 4.6090 C 0 0 0 0 0 0 4.6846 0.6257 3.5600 N 0 0 0 0 0 0 3.7380 1.6605 3.5288 O 0 0 0 0 0 0 5.2369 -1.3065 4.8969 C 0 0 0 0 0 0 5.5970 -1.6398 6.2222 C 0 0 0 0 0 0 6.4070 -2.7629 6.4847 C 0 0 0 0 0 0 6.8695 -3.5616 5.4230 C 0 0 0 0 0 0 6.5229 -3.2365 4.0988 C 0 0 0 0 0 0 5.7114 -2.1140 3.8382 C 0 0 0 0 0 0 7.6487 -4.6390 5.6748 F 0 0 0 0 0 0 2.5865 -0.1581 6.4978 C 0 0 0 0 0 0 2.5076 -1.3703 6.6830 O 0 0 0 0 0 0 2.1299 0.7411 7.3735 N 0 0 0 0 0 0 1.3832 0.4599 8.5856 C 0 0 1 0 0 0 0.8569 -0.4928 8.4927 H 0 0 0 0 0 0 2.3464 0.3851 9.7890 C 0 0 0 0 0 0 1.5933 0.3008 11.1249 C 0 0 0 0 0 0 0.6250 1.4822 11.2826 C 0 0 0 0 0 0 -0.3697 1.5375 10.1120 C 0 0 0 0 0 0 0.3381 1.5866 8.7458 C 0 0 1 0 0 0 -0.4105 1.4918 7.9576 H 0 0 0 0 0 0 0.9735 2.8451 8.5721 O 0 0 0 0 0 0 -0.4531 -1.5879 5.9464 H 0 0 0 0 0 0 -0.7493 -1.7118 4.2157 H 0 0 0 0 0 0 -2.1077 -1.6790 5.3399 H 0 0 0 0 0 0 -1.8244 0.5588 4.2300 H 0 0 0 0 0 0 -1.5413 0.6703 5.9732 H 0 0 0 0 0 0 -1.6269 2.7800 5.0030 H 0 0 0 0 0 0 -1.0333 5.1594 4.9991 H 0 0 0 0 0 0 1.3433 5.8634 4.7738 H 0 0 0 0 0 0 3.1259 4.1494 4.5621 H 0 0 0 0 0 0 5.2493 -1.0343 7.0457 H 0 0 0 0 0 0 6.6739 -3.0152 7.5001 H 0 0 0 0 0 0 6.8806 -3.8499 3.2854 H 0 0 0 0 0 0 5.4482 -1.8683 2.8193 H 0 0 0 0 0 0 2.2185 1.7298 7.1811 H 0 0 0 0 0 0 3.0081 -0.4754 9.6814 H 0 0 0 0 0 0 2.9881 1.2676 9.8003 H 0 0 0 0 0 0 2.3058 0.2910 11.9506 H 0 0 0 0 0 0 1.0446 -0.6405 11.1797 H 0 0 0 0 0 0 1.1894 2.4148 11.3312 H 0 0 0 0 0 0 0.0858 1.3984 12.2268 H 0 0 0 0 0 0 -1.0406 2.3893 10.2278 H 0 0 0 0 0 0 -1.0027 0.6496 10.1480 H 0 0 0 0 0 0 0.3233 3.5273 8.6464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 M END > ZINC00773347 > 25_S_24_31_27_26 > 31_R_33_25_30_32 > 1.32527 > 7.43967e-05 > 1 > 25_S_24_31_27_26 > 31_R_33_25_30_32 > 25_S_24_31_27_26 > 31_R_33_25_30_32 > ZINC00773347-331 $$$$ ZINC00773458 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6293 1.8721 -1.3054 C 0 0 0 0 0 0 0.0694 1.3047 -0.0598 C 0 0 0 0 0 0 -0.5078 1.8099 1.2855 C 0 0 1 0 0 0 -0.5524 2.8995 1.2414 H 0 0 0 0 0 0 -1.9570 1.3067 1.4732 C 0 0 0 0 0 0 0.4137 1.4265 2.4842 C 0 0 1 0 0 0 0.6524 0.3637 2.4019 H 0 0 0 0 0 0 1.7412 2.2139 2.5318 C 0 0 0 0 0 0 1.4823 3.5668 2.8772 O 0 0 0 0 0 0 -0.2333 1.6826 3.7651 N 0 0 0 0 0 0 -0.7145 0.7668 4.6123 C 0 0 0 0 0 0 -0.7443 -0.4343 4.3596 O 0 0 0 0 0 0 -1.2745 1.2994 5.8908 C 0 0 0 0 0 0 -2.4662 0.8717 6.5453 C 0 0 0 0 0 0 -2.6220 1.5610 7.6711 N 0 0 0 0 0 0 -1.5258 2.4298 7.7765 O 0 0 0 0 0 0 -0.7078 2.2370 6.7089 C 0 0 0 0 0 0 0.5333 3.0057 6.6631 C 0 0 0 0 0 0 1.7538 2.3968 6.2946 C 0 0 0 0 0 0 2.9475 3.1440 6.2577 C 0 0 0 0 0 0 2.9318 4.5106 6.5947 C 0 0 0 0 0 0 1.7234 5.1249 6.9741 C 0 0 0 0 0 0 0.5323 4.3732 7.0119 C 0 0 0 0 0 0 -3.4831 -0.1244 6.1707 C 0 0 0 0 0 0 -3.8840 -0.2918 4.8257 C 0 0 0 0 0 0 -4.8576 -1.2505 4.4804 C 0 0 0 0 0 0 -5.4446 -2.0495 5.4784 C 0 0 0 0 0 0 -5.0586 -1.8887 6.8216 C 0 0 0 0 0 0 -4.0836 -0.9305 7.1648 C 0 0 0 0 0 0 -6.3806 -2.9689 5.1473 F 0 0 0 0 0 0 -1.6551 1.5173 -1.3985 H 0 0 0 0 0 0 -0.6487 2.9622 -1.2865 H 0 0 0 0 0 0 -0.1042 1.5685 -2.2115 H 0 0 0 0 0 0 0.0373 0.2146 -0.0893 H 0 0 0 0 0 0 1.1215 1.5709 -0.1405 H 0 0 0 0 0 0 -2.5937 1.5623 0.6281 H 0 0 0 0 0 0 -1.9861 0.2236 1.5985 H 0 0 0 0 0 0 -2.4283 1.7560 2.3467 H 0 0 0 0 0 0 2.3980 1.7823 3.2890 H 0 0 0 0 0 0 2.2887 2.1665 1.5914 H 0 0 0 0 0 0 2.3060 4.0160 3.0018 H 0 0 0 0 0 0 -0.2077 2.6560 4.0376 H 0 0 0 0 0 0 1.7771 1.3456 6.0454 H 0 0 0 0 0 0 3.8757 2.6662 5.9791 H 0 0 0 0 0 0 3.8466 5.0856 6.5725 H 0 0 0 0 0 0 1.7089 6.1718 7.2415 H 0 0 0 0 0 0 -0.3918 4.8492 7.3091 H 0 0 0 0 0 0 -3.4449 0.3153 4.0494 H 0 0 0 0 0 0 -5.1556 -1.3763 3.4502 H 0 0 0 0 0 0 -5.5119 -2.5017 7.5862 H 0 0 0 0 0 0 -3.7917 -0.8118 8.1985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00773458 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 1.08099 > 0.00013256 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00773458-332 $$$$ ZINC00773476 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.9391 -0.4691 3.4206 C 0 0 0 0 0 0 -0.0416 -0.1823 2.2085 C 0 0 0 0 0 0 -0.7430 0.6451 1.1198 C 0 0 1 0 0 0 -1.1178 1.5720 1.5590 H 0 0 0 0 0 0 0.1866 0.9943 -0.0527 C 0 0 0 0 0 0 -0.6117 1.5764 -1.1159 N 0 0 0 0 0 0 -0.1206 2.1911 -2.1944 C 0 0 0 0 0 0 1.0806 2.3847 -2.3563 O 0 0 0 0 0 0 -1.1313 2.6814 -3.1803 C 0 0 0 0 0 0 -2.3011 2.0022 -3.6254 C 0 0 0 0 0 0 -2.9561 2.7525 -4.4992 N 0 0 0 0 0 0 -2.1840 3.9098 -4.6874 O 0 0 0 0 0 0 -1.0739 3.8434 -3.8999 C 0 0 0 0 0 0 -0.1418 4.9714 -3.9331 C 0 0 0 0 0 0 0.3052 5.5388 -2.7191 C 0 0 0 0 0 0 1.1876 6.6339 -2.7132 C 0 0 0 0 0 0 1.6316 7.1762 -3.9306 C 0 0 0 0 0 0 1.1952 6.6219 -5.1480 C 0 0 0 0 0 0 0.3061 5.5161 -5.1638 C 0 0 0 0 0 0 -0.1388 4.9232 -6.3281 O 0 0 0 0 0 0 0.2268 5.4942 -7.5748 C 0 0 0 0 0 0 -0.4511 4.6866 -8.6825 C 0 0 0 0 0 0 -2.8333 0.6831 -3.2650 C 0 0 0 0 0 0 -1.9914 -0.4511 -3.2525 C 0 0 0 0 0 0 -2.4991 -1.7128 -2.8834 C 0 0 0 0 0 0 -3.8534 -1.8495 -2.5263 C 0 0 0 0 0 0 -4.7015 -0.7265 -2.5446 C 0 0 0 0 0 0 -4.1933 0.5349 -2.9154 C 0 0 0 0 0 0 -4.3380 -3.0603 -2.1666 F 0 0 0 0 0 0 -1.8543 -0.0746 0.6132 O 0 0 0 0 0 0 -1.2925 0.4560 3.8768 H 0 0 0 0 0 0 -1.8150 -1.0547 3.1391 H 0 0 0 0 0 0 -0.3983 -1.0301 4.1830 H 0 0 0 0 0 0 0.3228 -1.1230 1.7936 H 0 0 0 0 0 0 0.8425 0.3578 2.5509 H 0 0 0 0 0 0 0.6906 0.1058 -0.4361 H 0 0 0 0 0 0 0.9629 1.6921 0.2681 H 0 0 0 0 0 0 -1.6092 1.4459 -1.0084 H 0 0 0 0 0 0 -0.0330 5.1275 -1.7798 H 0 0 0 0 0 0 1.5234 7.0545 -1.7763 H 0 0 0 0 0 0 2.3111 8.0162 -3.9323 H 0 0 0 0 0 0 1.5645 7.0630 -6.0605 H 0 0 0 0 0 0 -0.0969 6.5348 -7.6288 H 0 0 0 0 0 0 1.3094 5.4616 -7.7063 H 0 0 0 0 0 0 -1.5355 4.7088 -8.5707 H 0 0 0 0 0 0 -0.2052 5.0862 -9.6662 H 0 0 0 0 0 0 -0.1345 3.6438 -8.6531 H 0 0 0 0 0 0 -0.9519 -0.3528 -3.5310 H 0 0 0 0 0 0 -1.8544 -2.5792 -2.8769 H 0 0 0 0 0 0 -5.7412 -0.8360 -2.2736 H 0 0 0 0 0 0 -4.8465 1.3960 -2.9301 H 0 0 0 0 0 0 -1.5697 -0.9414 0.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00773476 > 3_S_30_5_2_4 > -4.05766 > 5.20503e-05 > 1 > 3_S_30_5_2_4 > 3_S_30_5_2_4 > ZINC00773476-333 $$$$ ZINC00773504 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9001 7.6634 2.7186 C 0 0 0 0 0 0 1.3847 7.8791 2.8376 C 0 0 0 0 0 0 0.7135 6.9159 3.8294 C 0 0 1 0 0 0 1.2034 7.0053 4.8011 H 0 0 0 0 0 0 -0.7882 7.2005 4.0101 C 0 0 0 0 0 0 -1.4099 6.0524 4.6427 N 0 0 0 0 0 0 -2.6887 5.9781 5.0185 C 0 0 0 0 0 0 -3.4442 6.9450 5.0046 O 0 0 0 0 0 0 -3.1474 4.6325 5.4800 C 0 0 0 0 0 0 -4.0581 4.3444 6.5377 C 0 0 0 0 0 0 -4.2383 3.0289 6.6157 N 0 0 0 0 0 0 -3.4665 2.4437 5.6000 O 0 0 0 0 0 0 -2.8410 3.4300 4.9076 C 0 0 0 0 0 0 -2.0174 3.0521 3.7638 C 0 0 0 0 0 0 -1.0612 2.0234 3.8844 C 0 0 0 0 0 0 -0.2234 1.6941 2.8010 C 0 0 0 0 0 0 -0.3383 2.3843 1.5759 C 0 0 0 0 0 0 -1.3138 3.3948 1.4422 C 0 0 0 0 0 0 -2.1478 3.7223 2.5280 C 0 0 0 0 0 0 0.5870 2.0412 0.4170 C 0 0 0 0 0 0 1.4898 3.2301 0.0548 C 0 0 0 0 0 0 -0.1972 1.5288 -0.8002 C 0 0 0 0 0 0 -4.7520 5.2195 7.4960 C 0 0 0 0 0 0 -4.1152 6.3567 8.0426 C 0 0 0 0 0 0 -4.7916 7.1870 8.9590 C 0 0 0 0 0 0 -6.1112 6.8855 9.3420 C 0 0 0 0 0 0 -6.7540 5.7532 8.8095 C 0 0 0 0 0 0 -6.0767 4.9248 7.8921 C 0 0 0 0 0 0 -6.7599 7.6819 10.2230 F 0 0 0 0 0 0 0.8874 5.5773 3.3917 O 0 0 0 0 0 0 3.3444 8.3827 2.0306 H 0 0 0 0 0 0 3.3916 7.7794 3.6849 H 0 0 0 0 0 0 3.1317 6.6644 2.3475 H 0 0 0 0 0 0 0.9261 7.7860 1.8523 H 0 0 0 0 0 0 1.2029 8.9056 3.1596 H 0 0 0 0 0 0 -1.2717 7.3670 3.0460 H 0 0 0 0 0 0 -0.9441 8.1011 4.6072 H 0 0 0 0 0 0 -0.8185 5.2312 4.6841 H 0 0 0 0 0 0 -0.9572 1.4956 4.8220 H 0 0 0 0 0 0 0.5137 0.9132 2.9213 H 0 0 0 0 0 0 -1.4251 3.9236 0.5067 H 0 0 0 0 0 0 -2.8889 4.5007 2.4146 H 0 0 0 0 0 0 1.2398 1.2296 0.7424 H 0 0 0 0 0 0 2.0716 3.5541 0.9189 H 0 0 0 0 0 0 2.1943 2.9618 -0.7329 H 0 0 0 0 0 0 0.9121 4.0850 -0.2964 H 0 0 0 0 0 0 0.4763 1.2289 -1.6033 H 0 0 0 0 0 0 -0.8002 0.6593 -0.5360 H 0 0 0 0 0 0 -0.8691 2.2885 -1.1998 H 0 0 0 0 0 0 -3.1020 6.5990 7.7601 H 0 0 0 0 0 0 -4.3011 8.0569 9.3696 H 0 0 0 0 0 0 -7.7662 5.5226 9.1065 H 0 0 0 0 0 0 -6.5759 4.0561 7.4871 H 0 0 0 0 0 0 0.4636 5.4614 2.5531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00773504 > 3_S_30_5_2_4 > -16.0907 > 5.15841e-05 > 1 > 3_S_30_5_2_4 > 3_S_30_5_2_4 > ZINC00773504-334 $$$$ ZINC00773552 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.8958 10.1091 2.2636 C 0 0 0 0 0 0 -4.5259 9.1830 1.2138 C 0 0 0 0 0 0 -4.7599 7.7550 1.7313 C 0 0 1 0 0 0 -5.3639 7.7978 2.6398 H 0 0 0 0 0 0 -5.4756 6.8631 0.7038 C 0 0 0 0 0 0 -5.3677 5.4774 1.1225 N 0 0 0 0 0 0 -5.9006 4.4457 0.4639 C 0 0 0 0 0 0 -6.6731 4.5916 -0.4787 O 0 0 0 0 0 0 -5.5076 3.0832 0.9414 C 0 0 0 0 0 0 -6.2972 1.8968 0.9015 C 0 0 0 0 0 0 -5.5800 0.8745 1.3572 N 0 0 0 0 0 0 -4.3112 1.3738 1.6861 O 0 0 0 0 0 0 -4.2776 2.7012 1.4030 C 0 0 0 0 0 0 -3.0298 3.4170 1.6637 C 0 0 0 0 0 0 -2.5495 3.4291 2.9905 C 0 0 0 0 0 0 -1.3897 4.1455 3.3355 C 0 0 0 0 0 0 -0.6923 4.8645 2.3504 C 0 0 0 0 0 0 -1.1447 4.8549 1.0165 C 0 0 0 0 0 0 -2.3082 4.1207 0.6594 C 0 0 0 0 0 0 -2.7137 4.1128 -0.6977 C 0 0 0 0 0 0 -1.9995 4.8411 -1.6677 C 0 0 0 0 0 0 -0.8614 5.5798 -1.2989 C 0 0 0 0 0 0 -0.4323 5.5823 0.0407 C 0 0 0 0 0 0 -7.6877 1.6606 0.4828 C 0 0 0 0 0 0 -8.7091 2.5895 0.7840 C 0 0 0 0 0 0 -10.0377 2.3517 0.3780 C 0 0 0 0 0 0 -10.3590 1.1788 -0.3294 C 0 0 0 0 0 0 -9.3521 0.2435 -0.6296 C 0 0 0 0 0 0 -8.0237 0.4836 -0.2243 C 0 0 0 0 0 0 -11.6348 0.9497 -0.7179 F 0 0 0 0 0 0 -3.5193 7.1598 2.0716 O 0 0 0 0 0 0 -4.5185 10.1744 3.1562 H 0 0 0 0 0 0 -2.9130 9.7502 2.5712 H 0 0 0 0 0 0 -3.7710 11.1180 1.8700 H 0 0 0 0 0 0 -3.8972 9.1625 0.3226 H 0 0 0 0 0 0 -5.4800 9.6095 0.9007 H 0 0 0 0 0 0 -5.0184 6.9640 -0.2824 H 0 0 0 0 0 0 -6.5235 7.1518 0.6028 H 0 0 0 0 0 0 -4.7277 5.3207 1.8909 H 0 0 0 0 0 0 -3.0877 2.8897 3.7573 H 0 0 0 0 0 0 -1.0406 4.1509 4.3581 H 0 0 0 0 0 0 0.1928 5.4202 2.6250 H 0 0 0 0 0 0 -3.5750 3.5469 -1.0210 H 0 0 0 0 0 0 -2.3239 4.8262 -2.6986 H 0 0 0 0 0 0 -0.3103 6.1341 -2.0451 H 0 0 0 0 0 0 0.4510 6.1414 0.3143 H 0 0 0 0 0 0 -8.4761 3.4928 1.3273 H 0 0 0 0 0 0 -10.8129 3.0678 0.6064 H 0 0 0 0 0 0 -9.6017 -0.6572 -1.1706 H 0 0 0 0 0 0 -7.2546 -0.2392 -0.4566 H 0 0 0 0 0 0 -2.9892 7.0763 1.2907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00773552 > 3_S_31_5_2_4 > -4.9722 > 0.0001329 > 1 > 3_S_31_5_2_4 > 3_S_31_5_2_4 > ZINC00773552-335 $$$$ ZINC00773563 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1888 0.9870 3.5397 C 0 0 0 0 0 0 1.4578 1.6255 2.3483 C 0 0 0 0 0 0 -0.0357 1.2334 2.2267 C 0 0 1 0 0 0 -0.0992 0.1443 2.2595 H 0 0 0 0 0 0 -0.8321 1.7717 3.4381 C 0 0 0 0 0 0 -0.6447 1.6965 0.8676 C 0 0 1 0 0 0 -0.4028 2.7530 0.7317 H 0 0 0 0 0 0 -0.1156 0.9220 -0.3602 C 0 0 0 0 0 0 -0.6411 -0.3980 -0.3650 O 0 0 0 0 0 0 -2.0906 1.5172 0.8470 N 0 0 0 0 0 0 -3.0155 2.4807 0.8940 C 0 0 0 0 0 0 -2.7432 3.6698 1.0343 O 0 0 0 0 0 0 -4.4284 2.0146 0.7769 C 0 0 0 0 0 0 -4.9500 1.1581 -0.2331 C 0 0 0 0 0 0 -6.2389 0.9388 -0.0209 N 0 0 0 0 0 0 -6.5849 1.6884 1.1133 O 0 0 0 0 0 0 -5.4845 2.3405 1.5850 C 0 0 0 0 0 0 -5.6693 3.1488 2.7931 C 0 0 0 0 0 0 -6.9463 3.3532 3.4090 C 0 0 0 0 0 0 -6.9090 4.1296 4.5377 C 0 0 0 0 0 0 -5.2930 4.6477 4.8976 S 0 0 0 0 0 0 -4.6860 3.7968 3.5051 C 0 0 0 0 0 0 -4.2881 0.5356 -1.3855 C 0 0 0 0 0 0 -3.4400 1.2941 -2.2227 C 0 0 0 0 0 0 -2.7810 0.6864 -3.3100 C 0 0 0 0 0 0 -2.9668 -0.6843 -3.5685 C 0 0 0 0 0 0 -3.8193 -1.4451 -2.7471 C 0 0 0 0 0 0 -4.4796 -0.8361 -1.6609 C 0 0 0 0 0 0 -2.3224 -1.2699 -4.6039 F 0 0 0 0 0 0 2.0785 -0.0979 3.5370 H 0 0 0 0 0 0 3.2556 1.2088 3.4990 H 0 0 0 0 0 0 1.8228 1.3617 4.4950 H 0 0 0 0 0 0 1.9996 1.3283 1.4528 H 0 0 0 0 0 0 1.5514 2.7111 2.4041 H 0 0 0 0 0 0 -1.8631 1.4187 3.4379 H 0 0 0 0 0 0 -0.4082 1.4440 4.3858 H 0 0 0 0 0 0 -0.8550 2.8620 3.4422 H 0 0 0 0 0 0 0.9723 0.8905 -0.3961 H 0 0 0 0 0 0 -0.4341 1.4226 -1.2762 H 0 0 0 0 0 0 -0.2881 -0.8645 -1.1097 H 0 0 0 0 0 0 -2.3704 0.5580 0.6943 H 0 0 0 0 0 0 -7.8478 2.9204 2.9983 H 0 0 0 0 0 0 -7.7284 4.4288 5.1759 H 0 0 0 0 0 0 -3.6280 3.8403 3.2935 H 0 0 0 0 0 0 -3.2944 2.3474 -2.0304 H 0 0 0 0 0 0 -2.1325 1.2683 -3.9480 H 0 0 0 0 0 0 -3.9639 -2.4957 -2.9514 H 0 0 0 0 0 0 -5.1326 -1.4224 -1.0299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00773563 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -5.61593 > 0.000115922 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00773563-336 $$$$ ZINC00773593 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.8701 6.2604 0.9494 C 0 0 0 0 0 0 2.4840 5.7244 0.5585 C 0 0 0 0 0 0 2.4307 4.1942 0.3258 C 0 0 1 0 0 0 3.2412 3.9314 -0.3563 H 0 0 0 0 0 0 2.6932 3.4406 1.6495 C 0 0 0 0 0 0 1.0924 3.7630 -0.3499 C 0 0 1 0 0 0 0.2732 4.2367 0.1959 H 0 0 0 0 0 0 0.9822 4.1805 -1.8328 C 0 0 0 0 0 0 1.8517 3.3818 -2.6218 O 0 0 0 0 0 0 0.9235 2.3132 -0.3266 N 0 0 0 0 0 0 0.0506 1.6277 0.4202 C 0 0 0 0 0 0 -0.7075 2.1611 1.2250 O 0 0 0 0 0 0 0.0933 0.1408 0.2750 C 0 0 0 0 0 0 0.0242 -0.8151 1.3305 C 0 0 0 0 0 0 0.0600 -2.0399 0.8189 N 0 0 0 0 0 0 0.1291 -1.8975 -0.5740 O 0 0 0 0 0 0 0.1171 -0.5754 -0.8906 C 0 0 0 0 0 0 0.1119 -0.2543 -2.3137 C 0 0 0 0 0 0 0.6001 -1.0870 -3.3568 C 0 0 0 0 0 0 0.3713 -0.3918 -4.5123 C 0 0 0 0 0 0 -0.2373 0.8026 -4.2517 O 0 0 0 0 0 0 -0.4010 0.8669 -2.9004 C 0 0 0 0 0 0 -0.0485 -0.6542 2.7918 C 0 0 0 0 0 0 0.6780 0.3614 3.4539 C 0 0 0 0 0 0 0.5983 0.5056 4.8535 C 0 0 0 0 0 0 -0.2061 -0.3686 5.6070 C 0 0 0 0 0 0 -0.9296 -1.3873 4.9607 C 0 0 0 0 0 0 -0.8498 -1.5290 3.5607 C 0 0 0 0 0 0 -0.2815 -0.2313 6.9511 F 0 0 0 0 0 0 3.8631 7.3500 0.9885 H 0 0 0 0 0 0 4.1848 5.9092 1.9315 H 0 0 0 0 0 0 4.6287 5.9627 0.2248 H 0 0 0 0 0 0 2.1845 6.2541 -0.3437 H 0 0 0 0 0 0 1.7564 6.0073 1.3208 H 0 0 0 0 0 0 1.8813 3.5974 2.3608 H 0 0 0 0 0 0 2.7944 2.3677 1.4887 H 0 0 0 0 0 0 3.6193 3.7575 2.1259 H 0 0 0 0 0 0 -0.0405 4.0335 -2.1833 H 0 0 0 0 0 0 1.2058 5.2353 -1.9863 H 0 0 0 0 0 0 1.7515 3.6235 -3.5318 H 0 0 0 0 0 0 1.5055 1.8277 -0.9956 H 0 0 0 0 0 0 1.0577 -2.0620 -3.2692 H 0 0 0 0 0 0 0.5619 -0.5929 -5.5571 H 0 0 0 0 0 0 -0.8912 1.7543 -2.5285 H 0 0 0 0 0 0 1.3012 1.0373 2.8895 H 0 0 0 0 0 0 1.1524 1.2867 5.3523 H 0 0 0 0 0 0 -1.5449 -2.0584 5.5414 H 0 0 0 0 0 0 -1.4078 -2.3137 3.0701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00773593 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -4.76261 > 5.16493e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00773593-337 $$$$ ZINC00773639 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5295 1.4860 0.0750 C 0 0 0 0 0 0 -1.3619 1.8664 1.0130 C 0 0 0 0 0 0 -1.5119 1.1096 2.3512 C 0 0 0 0 0 0 -0.0115 1.4977 0.3510 C 0 0 0 0 0 0 0.0830 0.0753 0.0512 N 0 0 0 0 0 0 1.1392 -0.4983 -0.5347 C 0 0 0 0 0 0 2.1470 0.1294 -0.8440 O 0 0 0 0 0 0 1.0296 -1.9716 -0.7659 C 0 0 0 0 0 0 2.0338 -2.9543 -0.5289 C 0 0 0 0 0 0 1.5480 -4.1606 -0.7970 N 0 0 0 0 0 0 0.2347 -3.9789 -1.2550 O 0 0 0 0 0 0 -0.0540 -2.6508 -1.2507 C 0 0 0 0 0 0 -1.3777 -2.2457 -1.7173 C 0 0 0 0 0 0 -1.5488 -1.0947 -2.5189 C 0 0 0 0 0 0 -2.8308 -0.7076 -2.9558 C 0 0 0 0 0 0 -3.9562 -1.4739 -2.5997 C 0 0 0 0 0 0 -3.7960 -2.6307 -1.8140 C 0 0 0 0 0 0 -2.5120 -3.0151 -1.3799 C 0 0 0 0 0 0 3.4068 -2.8413 -0.0234 C 0 0 0 0 0 0 4.3439 -1.9852 -0.6417 C 0 0 0 0 0 0 5.6591 -1.8866 -0.1449 C 0 0 0 0 0 0 6.0496 -2.6500 0.9708 C 0 0 0 0 0 0 5.1259 -3.5140 1.5877 C 0 0 0 0 0 0 3.8104 -3.6100 1.0907 C 0 0 0 0 0 0 7.3122 -2.5559 1.4484 F 0 0 0 0 0 0 -1.3695 3.3938 1.2699 C 0 0 0 0 0 0 -2.5766 3.8111 1.8794 O 0 0 0 0 0 0 -2.5824 0.4126 -0.1050 H 0 0 0 0 0 0 -3.4909 1.7796 0.4979 H 0 0 0 0 0 0 -2.4378 1.9786 -0.8932 H 0 0 0 0 0 0 -0.6985 1.3513 3.0358 H 0 0 0 0 0 0 -2.4447 1.3714 2.8523 H 0 0 0 0 0 0 -1.5188 0.0284 2.2162 H 0 0 0 0 0 0 0.8199 1.7758 1.0020 H 0 0 0 0 0 0 0.1220 2.0597 -0.5757 H 0 0 0 0 0 0 -0.7120 -0.4955 0.2932 H 0 0 0 0 0 0 -0.6914 -0.5026 -2.8056 H 0 0 0 0 0 0 -2.9502 0.1761 -3.5663 H 0 0 0 0 0 0 -4.9406 -1.1791 -2.9348 H 0 0 0 0 0 0 -4.6575 -3.2258 -1.5462 H 0 0 0 0 0 0 -2.3963 -3.9067 -0.7795 H 0 0 0 0 0 0 4.0542 -1.4008 -1.5029 H 0 0 0 0 0 0 6.3704 -1.2265 -0.6186 H 0 0 0 0 0 0 5.4306 -4.1028 2.4401 H 0 0 0 0 0 0 3.1044 -4.2785 1.5622 H 0 0 0 0 0 0 -0.5359 3.6775 1.9148 H 0 0 0 0 0 0 -1.2433 3.9404 0.3337 H 0 0 0 0 0 0 -2.5414 4.7443 2.0292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00773639 > 1.00682 > 0.000110522 > 1 > ZINC00773639-338 $$$$ ZINC00773643 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.8299 -0.6492 2.1638 C 0 0 0 0 0 0 -1.4108 -0.4602 2.7042 C 0 0 0 0 0 0 -1.3839 0.7275 3.4852 O 0 0 0 0 0 0 -0.1572 1.3171 3.7012 C 0 0 0 0 0 0 1.0516 0.5793 3.7334 C 0 0 0 0 0 0 2.2784 1.2297 3.9643 C 0 0 0 0 0 0 2.3100 2.6209 4.1678 C 0 0 0 0 0 0 1.1114 3.3578 4.1458 C 0 0 0 0 0 0 -0.1234 2.7151 3.9203 C 0 0 0 0 0 0 -1.3480 3.5065 3.9132 C 0 0 0 0 0 0 -2.3915 3.6356 4.7855 C 0 0 0 0 0 0 -3.2615 4.6097 4.2156 C 0 0 0 0 0 0 -2.7591 5.0271 3.0572 N 0 0 0 0 0 0 -1.5517 4.3399 2.8606 O 0 0 0 0 0 0 -4.5419 5.1643 4.6831 C 0 0 0 0 0 0 -5.4934 4.3494 5.3376 C 0 0 0 0 0 0 -6.7168 4.8899 5.7819 C 0 0 0 0 0 0 -7.0032 6.2511 5.5716 C 0 0 0 0 0 0 -6.0668 7.0712 4.9161 C 0 0 0 0 0 0 -4.8431 6.5295 4.4738 C 0 0 0 0 0 0 -8.1785 6.7700 5.9966 F 0 0 0 0 0 0 -2.5253 2.9862 6.1250 C 0 0 0 0 0 0 -2.9720 3.6122 7.0825 O 0 0 0 0 0 0 -2.1778 1.6955 6.1959 N 0 0 0 0 0 0 -2.2290 0.8797 7.4081 C 0 0 0 0 0 0 -3.2703 -0.2647 7.3228 C 0 0 0 0 0 0 -4.6770 0.3159 7.0586 C 0 0 0 0 0 0 -2.8890 -1.2271 6.1787 C 0 0 0 0 0 0 -3.2643 -1.0228 8.6734 C 0 0 0 0 0 0 -4.1624 -2.1168 8.6611 O 0 0 0 0 0 0 -2.8988 -1.5520 1.5569 H 0 0 0 0 0 0 -3.5573 -0.7338 2.9707 H 0 0 0 0 0 0 -3.1229 0.1955 1.5398 H 0 0 0 0 0 0 -1.1246 -1.3168 3.3160 H 0 0 0 0 0 0 -0.7147 -0.3949 1.8658 H 0 0 0 0 0 0 1.0570 -0.4905 3.5888 H 0 0 0 0 0 0 3.1967 0.6603 3.9850 H 0 0 0 0 0 0 3.2511 3.1230 4.3422 H 0 0 0 0 0 0 1.1348 4.4269 4.3037 H 0 0 0 0 0 0 -5.2872 3.3030 5.5041 H 0 0 0 0 0 0 -7.4371 4.2629 6.2858 H 0 0 0 0 0 0 -6.2899 8.1152 4.7542 H 0 0 0 0 0 0 -4.1279 7.1644 3.9705 H 0 0 0 0 0 0 -1.8743 1.2418 5.3430 H 0 0 0 0 0 0 -1.2322 0.4669 7.5681 H 0 0 0 0 0 0 -2.4316 1.4994 8.2843 H 0 0 0 0 0 0 -4.7348 0.8215 6.0951 H 0 0 0 0 0 0 -5.4371 -0.4660 7.0522 H 0 0 0 0 0 0 -4.9568 1.0385 7.8258 H 0 0 0 0 0 0 -1.8969 -1.6530 6.3287 H 0 0 0 0 0 0 -3.5928 -2.0569 6.1044 H 0 0 0 0 0 0 -2.8927 -0.7227 5.2153 H 0 0 0 0 0 0 -2.2641 -1.3961 8.8996 H 0 0 0 0 0 0 -3.5415 -0.3511 9.4879 H 0 0 0 0 0 0 -4.1765 -2.5148 9.5188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00773643 > 4.76611 > 8.08705e-05 > 1 > ZINC00773643-339 $$$$ ZINC00773672 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4263 -0.6103 -0.0306 C 0 0 0 0 0 0 2.2962 0.7919 -0.6659 C 0 0 0 0 0 0 1.8175 0.6504 -2.1285 C 0 0 0 0 0 0 1.2828 1.6407 0.1404 C 0 0 0 0 0 0 -0.0470 1.0457 0.1455 N 0 0 0 0 0 0 -1.1293 1.6324 0.6656 C 0 0 0 0 0 0 -1.0900 2.7189 1.2351 O 0 0 0 0 0 0 -2.4061 0.8756 0.5074 C 0 0 0 0 0 0 -2.9213 0.3444 -0.7095 C 0 0 0 0 0 0 -4.0635 -0.2852 -0.4809 N 0 0 0 0 0 0 -4.3350 -0.1273 0.8856 O 0 0 0 0 0 0 -3.3332 0.5856 1.4738 C 0 0 0 0 0 0 -3.4599 0.8175 2.9157 C 0 0 0 0 0 0 -4.5741 0.3483 3.6846 C 0 0 0 0 0 0 -4.5081 0.6561 5.0183 C 0 0 0 0 0 0 -3.0663 1.5440 5.3930 S 0 0 0 0 0 0 -2.5682 1.4831 3.7255 C 0 0 0 0 0 0 -2.3851 0.3947 -2.0759 C 0 0 0 0 0 0 -1.8635 1.5978 -2.6024 C 0 0 0 0 0 0 -1.3312 1.6356 -3.9067 C 0 0 0 0 0 0 -1.3186 0.4710 -4.6963 C 0 0 0 0 0 0 -1.8422 -0.7301 -4.1834 C 0 0 0 0 0 0 -2.3753 -0.7672 -2.8791 C 0 0 0 0 0 0 -0.8040 0.5067 -5.9468 F 0 0 0 0 0 0 3.6658 1.5143 -0.6292 C 0 0 0 0 0 0 4.6508 0.7914 -1.3429 O 0 0 0 0 0 0 1.4857 -1.1599 -0.0428 H 0 0 0 0 0 0 3.1552 -1.2213 -0.5647 H 0 0 0 0 0 0 2.7577 -0.5458 1.0061 H 0 0 0 0 0 0 1.6909 1.6249 -2.6007 H 0 0 0 0 0 0 2.5359 0.0916 -2.7296 H 0 0 0 0 0 0 0.8680 0.1217 -2.2042 H 0 0 0 0 0 0 1.2175 2.6472 -0.2786 H 0 0 0 0 0 0 1.6180 1.7580 1.1728 H 0 0 0 0 0 0 -0.1417 0.1401 -0.2867 H 0 0 0 0 0 0 -5.3859 -0.2003 3.2279 H 0 0 0 0 0 0 -5.2166 0.4188 5.7995 H 0 0 0 0 0 0 -1.6412 1.9614 3.4483 H 0 0 0 0 0 0 -1.8746 2.4991 -2.0063 H 0 0 0 0 0 0 -0.9327 2.5565 -4.3064 H 0 0 0 0 0 0 -1.8356 -1.6207 -4.7946 H 0 0 0 0 0 0 -2.7804 -1.6909 -2.4905 H 0 0 0 0 0 0 3.5838 2.5134 -1.0609 H 0 0 0 0 0 0 4.0040 1.6430 0.4005 H 0 0 0 0 0 0 5.4699 1.2629 -1.3057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00773672 > -5.34933 > 7.29586e-05 > 1 > ZINC00773672-340 $$$$ ZINC00773963 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.2176 9.4907 -4.4478 C 0 0 0 0 0 0 3.1409 9.3012 -3.3856 O 0 0 0 0 0 0 3.7317 8.0641 -3.2527 C 0 0 0 0 0 0 4.6527 7.9069 -2.1986 C 0 0 0 0 0 0 5.3022 6.6751 -1.9864 C 0 0 0 0 0 0 5.0382 5.5727 -2.8256 C 0 0 0 0 0 0 4.1247 5.7289 -3.8883 C 0 0 0 0 0 0 3.4730 6.9597 -4.1017 C 0 0 0 0 0 0 5.7177 4.2939 -2.5895 C 0 0 0 0 0 0 5.2074 2.9767 -2.4069 C 0 0 0 0 0 0 6.2971 2.1707 -2.2255 C 0 0 0 0 0 0 7.4127 2.9481 -2.2372 O 0 0 0 0 0 0 7.0394 4.2816 -2.4616 N 0 0 0 0 0 0 6.4843 0.7344 -2.0335 C 0 0 0 0 0 0 7.6295 0.1585 -1.3984 C 0 0 0 0 0 0 7.5961 -1.2098 -1.3245 C 0 0 0 0 0 0 6.1544 -1.8514 -2.0491 S 0 0 0 0 0 0 5.6159 -0.2461 -2.4522 C 0 0 0 0 0 0 3.7717 2.5636 -2.4125 C 0 0 0 0 0 0 3.0080 2.9105 -3.3087 O 0 0 0 0 0 0 3.3833 1.8144 -1.3767 N 0 0 0 0 0 0 2.0402 1.3140 -1.1342 C 0 0 1 0 0 0 1.3025 1.9471 -1.6325 H 0 0 0 0 0 0 1.9144 -0.1239 -1.6826 C 0 0 0 0 0 0 0.5861 -0.7810 -1.2805 C 0 0 0 0 0 0 0.4123 -0.7722 0.2448 C 0 0 0 0 0 0 0.4890 0.6602 0.7974 C 0 0 0 0 0 0 1.7894 1.3766 0.3891 C 0 0 1 0 0 0 1.7274 2.4218 0.6988 H 0 0 0 0 0 0 2.8949 0.7979 1.0668 O 0 0 0 0 0 0 1.8436 10.5140 -4.4210 H 0 0 0 0 0 0 2.6904 9.3381 -5.4189 H 0 0 0 0 0 0 1.3596 8.8237 -4.3538 H 0 0 0 0 0 0 4.8637 8.7426 -1.5476 H 0 0 0 0 0 0 6.0098 6.5725 -1.1764 H 0 0 0 0 0 0 3.9230 4.8989 -4.5496 H 0 0 0 0 0 0 2.7797 7.0277 -4.9256 H 0 0 0 0 0 0 8.4321 0.7737 -1.0158 H 0 0 0 0 0 0 8.3287 -1.8779 -0.8937 H 0 0 0 0 0 0 4.6821 -0.1205 -2.9812 H 0 0 0 0 0 0 4.0375 1.5791 -0.6411 H 0 0 0 0 0 0 2.7366 -0.7340 -1.3046 H 0 0 0 0 0 0 2.0079 -0.1170 -2.7692 H 0 0 0 0 0 0 0.5532 -1.8058 -1.6524 H 0 0 0 0 0 0 -0.2442 -0.2543 -1.7532 H 0 0 0 0 0 0 1.1864 -1.3877 0.7059 H 0 0 0 0 0 0 -0.5426 -1.2250 0.5137 H 0 0 0 0 0 0 -0.3601 1.2290 0.4154 H 0 0 0 0 0 0 0.3796 0.6516 1.8823 H 0 0 0 0 0 0 2.7156 0.7979 1.9952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC00773963 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > -5.61701 > 0.000113346 > 1 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > ZINC00773963-341 $$$$ ZINC00774121 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2206 0.9535 3.4440 C 0 0 0 0 0 0 1.4657 1.5733 2.2577 C 0 0 0 0 0 0 -0.0389 1.2116 2.1950 C 0 0 1 0 0 0 -0.1247 0.1255 2.2596 H 0 0 0 0 0 0 -0.7847 1.8003 3.4149 C 0 0 0 0 0 0 -0.6812 1.6517 0.8441 C 0 0 1 0 0 0 -0.4272 2.7002 0.6730 H 0 0 0 0 0 0 -0.2083 0.8347 -0.3795 C 0 0 0 0 0 0 -0.7599 -0.4736 -0.3291 O 0 0 0 0 0 0 -2.1290 1.4961 0.8696 N 0 0 0 0 0 0 -3.0406 2.4719 0.9142 C 0 0 0 0 0 0 -2.7541 3.6588 1.0454 O 0 0 0 0 0 0 -4.4573 2.0190 0.7948 C 0 0 0 0 0 0 -4.9779 1.1649 -0.2165 C 0 0 0 0 0 0 -6.2685 0.9503 -0.0119 N 0 0 0 0 0 0 -6.6166 1.7036 1.1198 O 0 0 0 0 0 0 -5.5156 2.3519 1.5967 C 0 0 0 0 0 0 -5.7020 3.1642 2.8017 C 0 0 0 0 0 0 -6.9778 3.3613 3.4222 C 0 0 0 0 0 0 -6.9419 4.1441 4.5465 C 0 0 0 0 0 0 -5.3286 4.6777 4.8960 S 0 0 0 0 0 0 -4.7209 3.8247 3.5052 C 0 0 0 0 0 0 -4.3042 0.5452 -1.3617 C 0 0 0 0 0 0 -3.5117 1.3240 -2.2308 C 0 0 0 0 0 0 -2.8304 0.7267 -3.3094 C 0 0 0 0 0 0 -2.9309 -0.6686 -3.5337 C 0 0 0 0 0 0 -3.7306 -1.4400 -2.6673 C 0 0 0 0 0 0 -4.4167 -0.8404 -1.5932 C 0 0 0 0 0 0 -2.2878 -1.3377 -4.5510 O 0 0 0 0 0 0 -1.5782 -0.5716 -5.5136 C 0 0 0 0 0 0 3.2901 1.1496 3.3631 H 0 0 0 0 0 0 1.8935 1.3642 4.3987 H 0 0 0 0 0 0 2.0865 -0.1281 3.4773 H 0 0 0 0 0 0 1.9710 1.2371 1.3546 H 0 0 0 0 0 0 1.5847 2.6576 2.2776 H 0 0 0 0 0 0 -1.8228 1.4711 3.4554 H 0 0 0 0 0 0 -0.3388 1.4882 4.3578 H 0 0 0 0 0 0 -0.7839 2.8905 3.3896 H 0 0 0 0 0 0 0.8767 0.7812 -0.4554 H 0 0 0 0 0 0 -0.5527 1.3172 -1.2958 H 0 0 0 0 0 0 -0.5632 -0.9228 -1.1395 H 0 0 0 0 0 0 -2.4254 0.5398 0.7282 H 0 0 0 0 0 0 -7.8774 2.9186 3.0179 H 0 0 0 0 0 0 -7.7608 4.4396 5.1870 H 0 0 0 0 0 0 -3.6643 3.8758 3.2881 H 0 0 0 0 0 0 -3.4252 2.3886 -2.0663 H 0 0 0 0 0 0 -2.2349 1.3614 -3.9474 H 0 0 0 0 0 0 -3.8195 -2.5043 -2.8304 H 0 0 0 0 0 0 -5.0257 -1.4451 -0.9363 H 0 0 0 0 0 0 -2.2303 0.1477 -6.0111 H 0 0 0 0 0 0 -0.7365 -0.0453 -5.0619 H 0 0 0 0 0 0 -1.1781 -1.2369 -6.2786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00774121 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -3.3606 > 5.45953e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00774121-342 $$$$ ZINC00774129 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0215 2.4966 -0.6223 C 0 0 0 0 0 0 -1.3816 2.4903 0.8700 C 0 0 0 0 0 0 -2.5923 1.6012 1.1951 C 0 0 1 0 0 0 -2.4024 0.5897 0.8299 H 0 0 0 0 0 0 -2.8921 1.5327 2.7013 C 0 0 0 0 0 0 -4.1899 0.9110 2.8873 N 0 0 0 0 0 0 -4.7074 0.5492 4.0628 C 0 0 0 0 0 0 -4.0839 0.6299 5.1171 O 0 0 0 0 0 0 -6.1119 0.0455 4.0144 C 0 0 0 0 0 0 -7.2049 0.6846 3.3631 C 0 0 0 0 0 0 -8.3044 -0.0398 3.5027 N 0 0 0 0 0 0 -7.9501 -1.1434 4.2925 O 0 0 0 0 0 0 -6.6247 -1.0788 4.6058 C 0 0 0 0 0 0 -6.0928 -2.1791 5.4151 C 0 0 0 0 0 0 -6.9081 -3.2505 5.9050 C 0 0 0 0 0 0 -6.2267 -4.1888 6.6351 C 0 0 0 0 0 0 -4.5417 -3.7962 6.7561 S 0 0 0 0 0 0 -4.7856 -2.3572 5.8065 C 0 0 0 0 0 0 -7.2533 1.9458 2.6149 C 0 0 0 0 0 0 -6.6774 3.1184 3.1481 C 0 0 0 0 0 0 -6.6958 4.3236 2.4188 C 0 0 0 0 0 0 -7.2952 4.3741 1.1360 C 0 0 0 0 0 0 -7.8734 3.2017 0.6106 C 0 0 0 0 0 0 -7.8579 1.9983 1.3425 C 0 0 0 0 0 0 -7.3536 5.5043 0.3515 O 0 0 0 0 0 0 -6.8555 6.7208 0.8885 C 0 0 0 0 0 0 -3.7419 2.0903 0.5243 O 0 0 0 0 0 0 -0.8042 1.4895 -0.9794 H 0 0 0 0 0 0 -0.1419 3.1127 -0.8095 H 0 0 0 0 0 0 -1.8375 2.8930 -1.2276 H 0 0 0 0 0 0 -0.5180 2.1355 1.4346 H 0 0 0 0 0 0 -1.5619 3.5123 1.2056 H 0 0 0 0 0 0 -2.1176 0.9672 3.2232 H 0 0 0 0 0 0 -2.9156 2.5304 3.1429 H 0 0 0 0 0 0 -4.7370 0.8268 2.0396 H 0 0 0 0 0 0 -7.9691 -3.2923 5.7016 H 0 0 0 0 0 0 -6.6104 -5.0815 7.1086 H 0 0 0 0 0 0 -3.9364 -1.7218 5.6064 H 0 0 0 0 0 0 -6.2204 3.0940 4.1270 H 0 0 0 0 0 0 -6.2453 5.1955 2.8674 H 0 0 0 0 0 0 -8.3357 3.2276 -0.3655 H 0 0 0 0 0 0 -8.3068 1.1082 0.9253 H 0 0 0 0 0 0 -7.0076 7.5218 0.1653 H 0 0 0 0 0 0 -7.3815 6.9984 1.8030 H 0 0 0 0 0 0 -5.7855 6.6585 1.0906 H 0 0 0 0 0 0 -3.8782 2.9964 0.7601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00774129 > 3_S_27_5_2_4 > -14.6789 > 7.18368e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00774129-343 $$$$ ZINC00774150 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4789 -0.0138 3.4452 C 0 0 0 0 0 0 -0.4516 0.0531 2.3063 C 0 0 0 0 0 0 -0.9789 0.7806 1.0595 C 0 0 1 0 0 0 -1.3180 1.7789 1.3436 H 0 0 0 0 0 0 0.0827 0.9171 -0.0436 C 0 0 0 0 0 0 -0.5708 1.3678 -1.2587 N 0 0 0 0 0 0 0.0509 1.8696 -2.3278 C 0 0 0 0 0 0 1.2609 2.0744 -2.3591 O 0 0 0 0 0 0 -0.8258 2.2349 -3.4815 C 0 0 0 0 0 0 -1.9484 1.5136 -3.9780 C 0 0 0 0 0 0 -2.4754 2.1566 -5.0108 N 0 0 0 0 0 0 -1.6595 3.2747 -5.2462 O 0 0 0 0 0 0 -0.6544 3.2927 -4.3290 C 0 0 0 0 0 0 0.3066 4.3919 -4.3836 C 0 0 0 0 0 0 0.5260 5.1793 -3.2308 C 0 0 0 0 0 0 1.4397 6.2508 -3.2514 C 0 0 0 0 0 0 2.1459 6.5467 -4.4303 C 0 0 0 0 0 0 1.9397 5.7695 -5.5836 C 0 0 0 0 0 0 1.0275 4.6954 -5.5656 C 0 0 0 0 0 0 0.8379 3.7560 -7.0049 Cl 0 0 0 0 0 0 3.0235 7.5765 -4.4533 F 0 0 0 0 0 0 -2.5442 0.2528 -3.5246 C 0 0 0 0 0 0 -1.7359 -0.8829 -3.3076 C 0 0 0 0 0 0 -2.3009 -2.0891 -2.8486 C 0 0 0 0 0 0 -3.6927 -2.1772 -2.5987 C 0 0 0 0 0 0 -4.4956 -1.0412 -2.8218 C 0 0 0 0 0 0 -3.9302 0.1630 -3.2848 C 0 0 0 0 0 0 -4.3288 -3.3114 -2.1455 O 0 0 0 0 0 0 -3.5611 -4.4960 -1.9923 C 0 0 0 0 0 0 -2.0945 0.0828 0.5314 O 0 0 0 0 0 0 -1.7969 0.9842 3.7480 H 0 0 0 0 0 0 -2.3695 -0.5682 3.1472 H 0 0 0 0 0 0 -1.0594 -0.5089 4.3212 H 0 0 0 0 0 0 -0.1281 -0.9559 2.0474 H 0 0 0 0 0 0 0.4376 0.5702 2.6702 H 0 0 0 0 0 0 0.5694 -0.0387 -0.2431 H 0 0 0 0 0 0 0.8624 1.6187 0.2605 H 0 0 0 0 0 0 -1.5756 1.2428 -1.2581 H 0 0 0 0 0 0 -0.0111 4.9570 -2.3204 H 0 0 0 0 0 0 1.6027 6.8466 -2.3652 H 0 0 0 0 0 0 2.4887 5.9958 -6.4853 H 0 0 0 0 0 0 -0.6738 -0.8291 -3.4991 H 0 0 0 0 0 0 -1.6451 -2.9330 -2.6995 H 0 0 0 0 0 0 -5.5587 -1.0967 -2.6378 H 0 0 0 0 0 0 -4.5607 1.0242 -3.4543 H 0 0 0 0 0 0 -3.1045 -4.8005 -2.9351 H 0 0 0 0 0 0 -2.7844 -4.3724 -1.2366 H 0 0 0 0 0 0 -4.2124 -5.3065 -1.6652 H 0 0 0 0 0 0 -1.8579 -0.8224 0.3922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00774150 > 3_S_30_5_2_4 > -10.6961 > 5.0757e-05 > 1 > 3_S_30_5_2_4 > 3_S_30_5_2_4 > ZINC00774150-344 $$$$ ZINC00774242 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.4280 1.3324 3.6325 C 0 0 0 0 0 0 4.8634 0.6614 2.3110 C 0 0 0 0 0 0 4.0504 -0.6361 2.1028 C 0 0 0 0 0 0 4.6238 1.6303 1.1270 C 0 0 0 0 0 0 3.2184 1.9871 0.9845 N 0 0 0 0 0 0 2.7303 2.7230 -0.0191 C 0 0 0 0 0 0 3.4411 3.2087 -0.8942 O 0 0 0 0 0 0 1.2511 2.9274 -0.0073 C 0 0 0 0 0 0 0.2647 1.9115 0.1467 C 0 0 0 0 0 0 -0.9461 2.4470 0.1236 N 0 0 0 0 0 0 -0.7658 3.8197 -0.0984 O 0 0 0 0 0 0 0.5652 4.1001 -0.1863 C 0 0 0 0 0 0 0.9202 5.5068 -0.3960 C 0 0 0 0 0 0 -0.0572 6.5360 -0.5910 C 0 0 0 0 0 0 0.4701 7.7894 -0.7598 C 0 0 0 0 0 0 2.2028 7.7629 -0.6869 S 0 0 0 0 0 0 2.1878 6.0417 -0.4236 C 0 0 0 0 0 0 0.4132 0.4625 0.3250 C 0 0 0 0 0 0 1.2946 -0.2771 -0.4918 C 0 0 0 0 0 0 1.4641 -1.6618 -0.2958 C 0 0 0 0 0 0 0.7486 -2.3326 0.7265 C 0 0 0 0 0 0 -0.1410 -1.5925 1.5297 C 0 0 0 0 0 0 -0.3107 -0.2085 1.3319 C 0 0 0 0 0 0 0.8601 -3.6781 0.9971 O 0 0 0 0 0 0 1.7838 -4.4408 0.2346 C 0 0 0 0 0 0 6.3759 0.3317 2.3629 C 0 0 0 0 0 0 6.6777 -0.5521 3.4260 O 0 0 0 0 0 0 3.3656 1.5742 3.6434 H 0 0 0 0 0 0 4.6116 0.6802 4.4873 H 0 0 0 0 0 0 4.9788 2.2569 3.8076 H 0 0 0 0 0 0 4.3110 -1.1221 1.1625 H 0 0 0 0 0 0 4.2369 -1.3554 2.9011 H 0 0 0 0 0 0 2.9763 -0.4535 2.0926 H 0 0 0 0 0 0 4.9680 1.1775 0.1947 H 0 0 0 0 0 0 5.2054 2.5449 1.2582 H 0 0 0 0 0 0 2.5849 1.6304 1.6829 H 0 0 0 0 0 0 -1.1157 6.3163 -0.6002 H 0 0 0 0 0 0 -0.0510 8.7221 -0.9239 H 0 0 0 0 0 0 3.1315 5.5287 -0.3168 H 0 0 0 0 0 0 1.8470 0.2206 -1.2759 H 0 0 0 0 0 0 2.1508 -2.1857 -0.9427 H 0 0 0 0 0 0 -0.6980 -2.0946 2.3075 H 0 0 0 0 0 0 -0.9971 0.3440 1.9578 H 0 0 0 0 0 0 2.8019 -4.0668 0.3514 H 0 0 0 0 0 0 1.7706 -5.4737 0.5823 H 0 0 0 0 0 0 1.5184 -4.4462 -0.8234 H 0 0 0 0 0 0 6.7010 -0.1245 1.4262 H 0 0 0 0 0 0 6.9623 1.2436 2.4892 H 0 0 0 0 0 0 7.6081 -0.7219 3.4338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00774242 > -3.47016 > 7.68319e-05 > 1 > ZINC00774242-345 $$$$ ZINC00774256 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0968 1.0148 2.7788 C 0 0 0 0 0 0 -0.0958 1.8475 1.9477 C 0 0 0 0 0 0 1.3440 1.5443 2.4150 C 0 0 0 0 0 0 -0.2441 1.5037 0.4456 C 0 0 0 0 0 0 -0.0024 0.0930 0.1612 N 0 0 0 0 0 0 -0.0889 -0.4291 -1.0676 C 0 0 0 0 0 0 -0.3916 0.2393 -2.0513 O 0 0 0 0 0 0 0.1488 -1.8992 -1.1836 C 0 0 0 0 0 0 -0.5857 -2.8253 -1.9813 C 0 0 0 0 0 0 -0.0158 -4.0242 -1.8981 N 0 0 0 0 0 0 1.1084 -3.8924 -1.0703 O 0 0 0 0 0 0 1.1970 -2.6020 -0.6617 C 0 0 0 0 0 0 2.3440 -2.2371 0.1587 C 0 0 0 0 0 0 3.5726 -1.9376 -0.4675 C 0 0 0 0 0 0 4.6993 -1.5802 0.2991 C 0 0 0 0 0 0 4.6041 -1.5205 1.7011 C 0 0 0 0 0 0 3.3833 -1.8156 2.3345 C 0 0 0 0 0 0 2.2549 -2.1703 1.5687 C 0 0 0 0 0 0 0.7630 -2.4956 2.3778 Cl 0 0 0 0 0 0 5.6842 -1.1755 2.4388 F 0 0 0 0 0 0 -1.7956 -2.6607 -2.8030 C 0 0 0 0 0 0 -2.8394 -1.7980 -2.4038 C 0 0 0 0 0 0 -3.9936 -1.6451 -3.1975 C 0 0 0 0 0 0 -4.1281 -2.3611 -4.4123 C 0 0 0 0 0 0 -3.0892 -3.2262 -4.8059 C 0 0 0 0 0 0 -1.9356 -3.3761 -4.0119 C 0 0 0 0 0 0 -5.2186 -2.2737 -5.2492 O 0 0 0 0 0 0 -6.2721 -1.3935 -4.8867 C 0 0 0 0 0 0 -0.3951 3.3568 2.1266 C 0 0 0 0 0 0 -0.2760 3.7509 3.4805 O 0 0 0 0 0 0 -0.9213 -0.0563 2.6888 H 0 0 0 0 0 0 -1.0289 1.2569 3.8401 H 0 0 0 0 0 0 -2.1243 1.2069 2.4689 H 0 0 0 0 0 0 2.0761 2.1109 1.8391 H 0 0 0 0 0 0 1.4847 1.8055 3.4645 H 0 0 0 0 0 0 1.5917 0.4901 2.3175 H 0 0 0 0 0 0 0.4476 2.1042 -0.1488 H 0 0 0 0 0 0 -1.2472 1.7614 0.0993 H 0 0 0 0 0 0 0.1797 -0.5135 0.9465 H 0 0 0 0 0 0 3.6500 -1.9861 -1.5446 H 0 0 0 0 0 0 5.6386 -1.3531 -0.1844 H 0 0 0 0 0 0 3.3137 -1.7635 3.4109 H 0 0 0 0 0 0 -2.7604 -1.2456 -1.4801 H 0 0 0 0 0 0 -4.7611 -0.9709 -2.8508 H 0 0 0 0 0 0 -3.1793 -3.7803 -5.7287 H 0 0 0 0 0 0 -1.1507 -4.0454 -4.3334 H 0 0 0 0 0 0 -7.0496 -1.4300 -5.6496 H 0 0 0 0 0 0 -6.7265 -1.6851 -3.9389 H 0 0 0 0 0 0 -5.9243 -0.3618 -4.8198 H 0 0 0 0 0 0 0.2904 3.9574 1.5260 H 0 0 0 0 0 0 -1.4037 3.5912 1.7816 H 0 0 0 0 0 0 -0.4670 4.6744 3.5527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00774256 > 1.37774 > 0.000109914 > 1 > ZINC00774256-346 $$$$ ZINC00774503 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.7035 1.3958 -0.8740 C 0 0 0 0 0 0 -1.4093 2.0422 0.1581 C 0 0 0 0 0 0 -1.3201 3.4407 0.3024 C 0 0 0 0 0 0 -0.5324 4.2081 -0.5846 C 0 0 0 0 0 0 0.1817 3.5475 -1.6071 C 0 0 0 0 0 0 0.0947 2.1492 -1.7556 C 0 0 0 0 0 0 -0.4356 5.6584 -0.4415 C 0 0 0 0 0 0 -1.3399 6.6505 -0.1820 C 0 0 0 0 0 0 -0.5844 7.8508 -0.0877 C 0 0 0 0 0 0 0.6897 7.6079 -0.3704 N 0 0 0 0 0 0 0.7931 6.2250 -0.5891 O 0 0 0 0 0 0 -1.0145 9.2177 0.2036 C 0 0 0 0 0 0 -1.2047 10.1181 -0.8663 C 0 0 0 0 0 0 -1.6283 11.4393 -0.6220 C 0 0 0 0 0 0 -1.8622 11.8676 0.6985 C 0 0 0 0 0 0 -1.6678 10.9756 1.7711 C 0 0 0 0 0 0 -1.2428 9.6535 1.5305 C 0 0 0 0 0 0 -0.9977 8.5985 2.8789 Cl 0 0 0 0 0 0 -2.8172 6.5227 0.0116 C 0 0 0 0 0 0 -3.4225 7.2511 0.7929 O 0 0 0 0 0 0 -3.4292 5.6185 -0.7581 N 0 0 0 0 0 0 -4.8437 5.2893 -0.7421 C 0 0 1 0 0 0 -5.2706 5.5013 0.2408 H 0 0 0 0 0 0 -5.5889 6.1285 -1.8016 C 0 0 0 0 0 0 -7.0457 5.6744 -1.9765 C 0 0 0 0 0 0 -7.1146 4.1812 -2.3280 C 0 0 0 0 0 0 -6.4162 3.3311 -1.2544 C 0 0 0 0 0 0 -4.9610 3.7726 -1.0147 C 0 0 1 0 0 0 -4.5628 3.2253 -0.1580 H 0 0 0 0 0 0 -4.1601 3.4378 -2.1388 O 0 0 0 0 0 0 -0.7657 0.3226 -0.9842 H 0 0 0 0 0 0 -2.0126 1.4658 0.8445 H 0 0 0 0 0 0 -1.8560 3.9280 1.1045 H 0 0 0 0 0 0 0.7993 4.1205 -2.2846 H 0 0 0 0 0 0 0.6446 1.6555 -2.5440 H 0 0 0 0 0 0 -1.0230 9.7869 -1.8784 H 0 0 0 0 0 0 -1.7734 12.1222 -1.4470 H 0 0 0 0 0 0 -2.1882 12.8797 0.8904 H 0 0 0 0 0 0 -1.8432 11.3032 2.7852 H 0 0 0 0 0 0 -2.8963 5.0468 -1.4008 H 0 0 0 0 0 0 -5.5602 7.1837 -1.5264 H 0 0 0 0 0 0 -5.0760 6.0468 -2.7613 H 0 0 0 0 0 0 -7.5247 6.2634 -2.7595 H 0 0 0 0 0 0 -7.6044 5.8675 -1.0596 H 0 0 0 0 0 0 -6.6434 4.0104 -3.2972 H 0 0 0 0 0 0 -8.1547 3.8704 -2.4316 H 0 0 0 0 0 0 -6.4574 2.2755 -1.5246 H 0 0 0 0 0 0 -6.9704 3.4234 -0.3191 H 0 0 0 0 0 0 -4.1865 2.5010 -2.2641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC00774503 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > 6.24485 > 0.000105066 > 1 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > ZINC00774503-347 $$$$ ZINC00774582 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.1171 -1.8129 -1.2959 C 0 0 0 0 0 0 8.2522 -2.3661 -2.5834 C 0 0 0 0 0 0 7.9825 -1.5773 -3.7187 C 0 0 0 0 0 0 7.5745 -0.2360 -3.5739 C 0 0 0 0 0 0 7.4304 0.3206 -2.2809 C 0 0 0 0 0 0 7.7082 -0.4730 -1.1475 C 0 0 0 0 0 0 6.9979 1.7041 -2.0890 C 0 0 0 0 0 0 5.6923 2.2663 -2.0892 C 0 0 0 0 0 0 5.8572 3.6102 -1.8948 C 0 0 0 0 0 0 7.1834 3.8456 -1.6941 O 0 0 0 0 0 0 7.8941 2.6412 -1.8108 N 0 0 0 0 0 0 4.9803 4.7759 -1.8591 C 0 0 0 0 0 0 5.2472 5.9981 -1.1849 C 0 0 0 0 0 0 4.1668 6.7966 -1.4415 C 0 0 0 0 0 0 3.2627 6.1545 -2.2384 O 0 0 0 0 0 0 3.7817 4.9214 -2.4973 C 0 0 0 0 0 0 4.4184 1.5160 -2.3116 C 0 0 0 0 0 0 4.3701 0.5592 -3.0792 O 0 0 0 0 0 0 3.3734 1.9079 -1.5771 N 0 0 0 0 0 0 2.0402 1.3288 -1.6016 C 0 0 1 0 0 0 1.8516 0.8458 -2.5631 H 0 0 0 0 0 0 1.9153 0.2738 -0.4816 C 0 0 0 0 0 0 0.4719 -0.2217 -0.3106 C 0 0 0 0 0 0 -0.4807 0.9531 -0.0476 C 0 0 0 0 0 0 -0.4049 1.9843 -1.1844 C 0 0 0 0 0 0 1.0305 2.4862 -1.4258 C 0 0 1 0 0 0 1.0374 3.1049 -2.3251 H 0 0 0 0 0 0 1.4478 3.3082 -0.3455 O 0 0 0 0 0 0 7.2718 0.7012 -4.9957 Cl 0 0 0 0 0 0 8.3266 -2.4146 -0.4229 H 0 0 0 0 0 0 8.5647 -3.3936 -2.7020 H 0 0 0 0 0 0 8.0888 -1.9987 -4.7074 H 0 0 0 0 0 0 7.6052 -0.0452 -0.1608 H 0 0 0 0 0 0 6.1137 6.2538 -0.5920 H 0 0 0 0 0 0 3.8957 7.8034 -1.1565 H 0 0 0 0 0 0 3.1883 4.2876 -3.1400 H 0 0 0 0 0 0 3.4575 2.6884 -0.9388 H 0 0 0 0 0 0 2.2550 0.7004 0.4636 H 0 0 0 0 0 0 2.5738 -0.5700 -0.6920 H 0 0 0 0 0 0 0.4210 -0.9337 0.5141 H 0 0 0 0 0 0 0.1591 -0.7626 -1.2049 H 0 0 0 0 0 0 -0.2243 1.4291 0.9002 H 0 0 0 0 0 0 -1.5029 0.5877 0.0570 H 0 0 0 0 0 0 -0.7741 1.5221 -2.1011 H 0 0 0 0 0 0 -1.0746 2.8202 -0.9798 H 0 0 0 0 0 0 0.8383 4.0261 -0.2563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC00774582 > 20_S_19_26_22_21 > 26_R_28_20_25_27 > 0.510035 > 0.000126016 > 1 > 20_S_19_26_22_21 > 26_R_28_20_25_27 > 20_S_19_26_22_21 > 26_R_28_20_25_27 > ZINC00774582-348 $$$$ ZINC00774612 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.9929 -1.3838 3.8833 C 0 0 0 0 0 0 7.6570 -0.4662 2.6991 C 0 0 0 0 0 0 6.1490 -0.3718 2.4173 C 0 0 1 0 0 0 5.6326 -0.0520 3.3248 H 0 0 0 0 0 0 5.8237 0.6045 1.2775 C 0 0 0 0 0 0 4.3943 0.5811 1.0193 N 0 0 0 0 0 0 3.7957 1.2905 0.0594 C 0 0 0 0 0 0 4.4158 2.0580 -0.6705 O 0 0 0 0 0 0 2.3154 1.1155 -0.0655 C 0 0 0 0 0 0 1.5997 -0.1152 -0.0619 C 0 0 0 0 0 0 0.3036 0.1086 -0.2207 N 0 0 0 0 0 0 0.1522 1.4995 -0.3242 O 0 0 0 0 0 0 1.3757 2.0930 -0.2511 C 0 0 0 0 0 0 1.4059 3.5502 -0.3436 C 0 0 0 0 0 0 2.2787 4.2203 -1.2286 C 0 0 0 0 0 0 2.2829 5.6270 -1.3067 C 0 0 0 0 0 0 1.4049 6.3796 -0.5044 C 0 0 0 0 0 0 0.5204 5.7224 0.3713 C 0 0 0 0 0 0 0.5207 4.3156 0.4464 C 0 0 0 0 0 0 2.0785 -1.4925 0.0566 C 0 0 0 0 0 0 2.2542 -2.2577 -1.1158 C 0 0 0 0 0 0 2.7179 -3.5857 -1.0396 C 0 0 0 0 0 0 3.0073 -4.1568 0.2143 C 0 0 0 0 0 0 2.8282 -3.4003 1.3886 C 0 0 0 0 0 0 2.3627 -2.0724 1.3156 C 0 0 0 0 0 0 2.1644 -1.1730 2.7793 Cl 0 0 0 0 0 0 5.6608 -1.6495 2.0551 O 0 0 0 0 0 0 7.5002 -1.0458 4.7954 H 0 0 0 0 0 0 7.6736 -2.4095 3.6955 H 0 0 0 0 0 0 9.0665 -1.4011 4.0719 H 0 0 0 0 0 0 8.1880 -0.8086 1.8099 H 0 0 0 0 0 0 8.0418 0.5319 2.9137 H 0 0 0 0 0 0 6.3643 0.3402 0.3667 H 0 0 0 0 0 0 6.1270 1.6183 1.5456 H 0 0 0 0 0 0 3.8536 -0.0393 1.6072 H 0 0 0 0 0 0 2.9472 3.6546 -1.8607 H 0 0 0 0 0 0 2.9592 6.1260 -1.9856 H 0 0 0 0 0 0 1.4065 7.4585 -0.5646 H 0 0 0 0 0 0 -0.1600 6.2959 0.9841 H 0 0 0 0 0 0 -0.1635 3.8157 1.1174 H 0 0 0 0 0 0 2.0267 -1.8187 -2.0768 H 0 0 0 0 0 0 2.8486 -4.1657 -1.9425 H 0 0 0 0 0 0 3.3641 -5.1749 0.2776 H 0 0 0 0 0 0 3.0549 -3.8342 2.3517 H 0 0 0 0 0 0 6.1112 -1.9366 1.2748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 M END > ZINC00774612 > 3_S_27_5_2_4 > -1.84961 > 9.93576e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00774612-349 $$$$ ZINC00774621 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.8288 0.8291 3.3797 C 0 0 0 0 0 0 7.5278 1.9821 2.4117 C 0 0 0 0 0 0 6.0601 2.4365 2.4519 C 0 0 1 0 0 0 5.7931 2.7006 3.4774 H 0 0 0 0 0 0 5.7901 3.6376 1.5339 C 0 0 0 0 0 0 4.3700 3.9413 1.5521 N 0 0 0 0 0 0 3.8099 4.9484 0.8778 C 0 0 0 0 0 0 4.4730 5.7436 0.2177 O 0 0 0 0 0 0 2.3282 5.1013 1.0128 C 0 0 0 0 0 0 1.3487 4.0675 1.0088 C 0 0 0 0 0 0 0.1322 4.5901 1.0599 N 0 0 0 0 0 0 0.2999 5.9834 1.0814 O 0 0 0 0 0 0 1.6294 6.2774 1.0302 C 0 0 0 0 0 0 2.0208 7.6874 1.0465 C 0 0 0 0 0 0 3.0320 8.1145 1.9355 C 0 0 0 0 0 0 3.4233 9.4641 1.9925 C 0 0 0 0 0 0 2.8001 10.4050 1.1561 C 0 0 0 0 0 0 1.7913 9.9946 0.2651 C 0 0 0 0 0 0 1.3908 8.6349 0.1996 C 0 0 0 0 0 0 0.4202 8.1761 -0.6680 O 0 0 0 0 0 0 -0.2920 9.1127 -1.4613 C 0 0 0 0 0 0 -1.3466 8.3488 -2.2633 C 0 0 0 0 0 0 1.4937 2.6140 0.9204 C 0 0 0 0 0 0 1.2670 1.9822 -0.3208 C 0 0 0 0 0 0 1.3992 0.5854 -0.4474 C 0 0 0 0 0 0 1.7579 -0.1892 0.6720 C 0 0 0 0 0 0 1.9787 0.4340 1.9154 C 0 0 0 0 0 0 1.8456 1.8307 2.0453 C 0 0 0 0 0 0 2.1338 2.5579 3.5875 Cl 0 0 0 0 0 0 5.2276 1.3694 2.0388 O 0 0 0 0 0 0 7.5896 1.1050 4.4071 H 0 0 0 0 0 0 7.2483 -0.0603 3.1324 H 0 0 0 0 0 0 8.8834 0.5555 3.3457 H 0 0 0 0 0 0 7.8063 1.6900 1.3983 H 0 0 0 0 0 0 8.1688 2.8268 2.6683 H 0 0 0 0 0 0 6.1034 3.4297 0.5092 H 0 0 0 0 0 0 6.3554 4.5090 1.8702 H 0 0 0 0 0 0 3.7994 3.3180 2.1074 H 0 0 0 0 0 0 3.5137 7.3956 2.5815 H 0 0 0 0 0 0 4.2008 9.7745 2.6756 H 0 0 0 0 0 0 3.0979 11.4428 1.1940 H 0 0 0 0 0 0 1.3428 10.7466 -0.3649 H 0 0 0 0 0 0 -0.7794 9.8570 -0.8296 H 0 0 0 0 0 0 0.3859 9.6284 -2.1431 H 0 0 0 0 0 0 -1.9278 9.0242 -2.8907 H 0 0 0 0 0 0 -0.8803 7.6049 -2.9095 H 0 0 0 0 0 0 -2.0366 7.8277 -1.5990 H 0 0 0 0 0 0 0.9860 2.5790 -1.1771 H 0 0 0 0 0 0 1.2224 0.1098 -1.4019 H 0 0 0 0 0 0 1.8615 -1.2609 0.5797 H 0 0 0 0 0 0 2.2593 -0.1578 2.7746 H 0 0 0 0 0 0 5.4623 1.1254 1.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 30 52 1 0 0 0 M END > ZINC00774621 > 3_S_30_5_2_4 > 3.53824 > 8.97948e-05 > 1 > 3_S_30_5_2_4 > 3_S_30_5_2_4 > ZINC00774621-350 $$$$ ZINC00774691 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2814 2.1447 0.7870 C 0 0 0 0 0 0 0.8241 2.2649 1.2550 C 0 0 0 0 0 0 0.3857 3.7180 1.4971 C 0 0 1 0 0 0 0.5599 4.3023 0.5911 H 0 0 0 0 0 0 -1.0933 3.8278 1.8953 C 0 0 0 0 0 0 -1.4115 5.2162 2.1821 N 0 0 0 0 0 0 -2.6069 5.6391 2.6002 C 0 0 0 0 0 0 -3.5615 4.8786 2.7338 O 0 0 0 0 0 0 -2.7340 7.1029 2.8742 C 0 0 0 0 0 0 -1.8313 7.8983 3.6363 C 0 0 0 0 0 0 -2.2933 9.1334 3.7528 N 0 0 0 0 0 0 -3.5134 9.1617 3.0627 O 0 0 0 0 0 0 -3.7769 7.9287 2.5445 C 0 0 0 0 0 0 -5.0243 7.7962 1.7867 C 0 0 0 0 0 0 -6.0032 8.8390 1.7059 C 0 0 0 0 0 0 -7.0955 8.5280 0.9390 C 0 0 0 0 0 0 -6.9695 6.9304 0.2751 S 0 0 0 0 0 0 -5.4256 6.7066 1.0487 C 0 0 0 0 0 0 -0.5735 7.5434 4.2944 C 0 0 0 0 0 0 -0.5789 7.2787 5.6804 C 0 0 0 0 0 0 0.6126 6.9305 6.3463 C 0 0 0 0 0 0 1.8197 6.8473 5.6266 C 0 0 0 0 0 0 1.8331 7.1163 4.2443 C 0 0 0 0 0 0 0.6430 7.4663 3.5759 C 0 0 0 0 0 0 0.6989 7.7806 1.8763 Cl 0 0 0 0 0 0 1.1641 4.2731 2.5398 O 0 0 0 0 0 0 2.5460 1.1045 0.5962 H 0 0 0 0 0 0 2.9736 2.5298 1.5365 H 0 0 0 0 0 0 2.4466 2.7043 -0.1342 H 0 0 0 0 0 0 0.1785 1.8201 0.4962 H 0 0 0 0 0 0 0.6807 1.6702 2.1582 H 0 0 0 0 0 0 -1.7331 3.4680 1.0873 H 0 0 0 0 0 0 -1.3109 3.2144 2.7717 H 0 0 0 0 0 0 -0.6465 5.8703 2.0801 H 0 0 0 0 0 0 -5.8676 9.7823 2.2164 H 0 0 0 0 0 0 -7.9627 9.1367 0.7251 H 0 0 0 0 0 0 -4.9114 5.7667 0.9165 H 0 0 0 0 0 0 -1.5060 7.3484 6.2317 H 0 0 0 0 0 0 0.6000 6.7307 7.4086 H 0 0 0 0 0 0 2.7362 6.5800 6.1330 H 0 0 0 0 0 0 2.7570 7.0478 3.6886 H 0 0 0 0 0 0 1.0332 3.7602 3.3235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC00774691 > 3_S_26_5_2_4 > -9.31293 > 9.18915e-05 > 1 > 3_S_26_5_2_4 > 3_S_26_5_2_4 > ZINC00774691-351 $$$$ ZINC00774698 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5429 0.3629 2.1671 C 0 0 0 0 0 0 0.0775 -0.0990 0.8275 C 0 0 0 0 0 0 -0.0018 0.4628 -0.4145 C 0 0 0 0 0 0 -0.5863 -0.5196 -1.2612 C 0 0 0 0 0 0 -0.8344 -1.6187 -0.5580 N 0 0 0 0 0 0 -0.4106 -1.3651 0.7559 O 0 0 0 0 0 0 -0.9317 -0.4740 -2.6857 C 0 0 0 0 0 0 -2.2788 -0.6689 -3.0617 C 0 0 0 0 0 0 -2.6622 -0.6198 -4.4160 C 0 0 0 0 0 0 -1.6954 -0.3773 -5.4093 C 0 0 0 0 0 0 -0.3482 -0.1906 -5.0454 C 0 0 0 0 0 0 0.0399 -0.2405 -3.6912 C 0 0 0 0 0 0 1.7161 -0.0372 -3.3094 Cl 0 0 0 0 0 0 0.3651 1.8557 -0.8055 C 0 0 0 0 0 0 -0.3349 2.5018 -1.5800 O 0 0 0 0 0 0 1.5249 2.3075 -0.3191 N 0 0 0 0 0 0 2.0844 3.6335 -0.5758 C 0 0 1 0 0 0 1.2781 4.3546 -0.4248 H 0 0 0 0 0 0 3.1970 3.9721 0.4440 C 0 0 0 0 0 0 2.9087 3.5022 1.8632 C 0 0 0 0 0 0 1.8645 4.0929 2.6061 C 0 0 0 0 0 0 1.5947 3.6572 3.9179 C 0 0 0 0 0 0 2.3695 2.6319 4.4936 C 0 0 0 0 0 0 3.4152 2.0428 3.7572 C 0 0 0 0 0 0 3.6842 2.4757 2.4442 C 0 0 0 0 0 0 2.5752 3.7519 -2.0334 C 0 0 0 0 0 0 3.4868 2.7094 -2.3222 O 0 0 0 0 0 0 0.3525 1.4272 2.3031 H 0 0 0 0 0 0 0.0253 -0.1726 2.9630 H 0 0 0 0 0 0 1.6116 0.1884 2.2850 H 0 0 0 0 0 0 -3.0205 -0.8540 -2.2978 H 0 0 0 0 0 0 -3.6972 -0.7673 -4.6904 H 0 0 0 0 0 0 -1.9853 -0.3383 -6.4495 H 0 0 0 0 0 0 0.3953 -0.0122 -5.8084 H 0 0 0 0 0 0 2.0564 1.7131 0.2970 H 0 0 0 0 0 0 4.1385 3.5259 0.1197 H 0 0 0 0 0 0 3.3744 5.0481 0.4547 H 0 0 0 0 0 0 1.2659 4.8817 2.1731 H 0 0 0 0 0 0 0.7953 4.1131 4.4844 H 0 0 0 0 0 0 2.1656 2.3019 5.5023 H 0 0 0 0 0 0 4.0145 1.2610 4.2016 H 0 0 0 0 0 0 4.4928 2.0196 1.8902 H 0 0 0 0 0 0 1.7427 3.7055 -2.7375 H 0 0 0 0 0 0 3.0640 4.7140 -2.1932 H 0 0 0 0 0 0 2.9948 1.9005 -2.3810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00774698 > 17_S_16_26_19_18 > -3.05881 > 8.85529e-05 > 1 > 17_S_16_26_19_18 > 17_S_16_26_19_18 > ZINC00774698-352 $$$$ ZINC00774706 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.3965 -1.3922 -5.2095 C 0 0 0 0 0 0 7.2952 -1.6351 -3.6957 C 0 0 0 0 0 0 5.8752 -1.9935 -3.1941 C 0 0 1 0 0 0 5.2030 -1.1935 -3.5100 H 0 0 0 0 0 0 5.3726 -3.2978 -3.8553 C 0 0 0 0 0 0 5.8099 -2.0810 -1.6401 C 0 0 1 0 0 0 6.5366 -2.8324 -1.3225 H 0 0 0 0 0 0 6.1298 -0.7648 -0.8963 C 0 0 0 0 0 0 5.2121 0.2450 -1.2791 O 0 0 0 0 0 0 4.4858 -2.5139 -1.2119 N 0 0 0 0 0 0 4.2135 -3.2011 -0.0993 C 0 0 0 0 0 0 5.0852 -3.6212 0.6574 O 0 0 0 0 0 0 2.7666 -3.4527 0.1717 C 0 0 0 0 0 0 1.7246 -2.4828 0.1595 C 0 0 0 0 0 0 0.5802 -3.0421 0.5214 N 0 0 0 0 0 0 0.8663 -4.3905 0.7812 O 0 0 0 0 0 0 2.1942 -4.6263 0.5816 C 0 0 0 0 0 0 2.6435 -5.9958 0.8238 C 0 0 0 0 0 0 1.8257 -7.0587 1.2975 C 0 0 0 0 0 0 2.6465 -8.1502 1.3640 C 0 0 0 0 0 0 3.9110 -7.8336 0.9614 O 0 0 0 0 0 0 3.8949 -6.5105 0.6331 C 0 0 0 0 0 0 1.7607 -1.0471 -0.1258 C 0 0 0 0 0 0 1.7442 -0.1410 0.9561 C 0 0 0 0 0 0 1.7773 1.2486 0.7276 C 0 0 0 0 0 0 1.8247 1.7413 -0.5902 C 0 0 0 0 0 0 1.8361 0.8436 -1.6752 C 0 0 0 0 0 0 1.8024 -0.5470 -1.4495 C 0 0 0 0 0 0 1.8166 -1.6123 -2.8119 Cl 0 0 0 0 0 0 8.3864 -1.0187 -5.4731 H 0 0 0 0 0 0 7.2381 -2.3056 -5.7822 H 0 0 0 0 0 0 6.6669 -0.6527 -5.5412 H 0 0 0 0 0 0 7.6351 -0.7217 -3.2102 H 0 0 0 0 0 0 8.0014 -2.4137 -3.4040 H 0 0 0 0 0 0 6.0020 -4.1459 -3.5845 H 0 0 0 0 0 0 4.3503 -3.5406 -3.5660 H 0 0 0 0 0 0 5.3620 -3.2242 -4.9417 H 0 0 0 0 0 0 6.0669 -0.9137 0.1832 H 0 0 0 0 0 0 7.1487 -0.4314 -1.0906 H 0 0 0 0 0 0 5.3741 1.0157 -0.7555 H 0 0 0 0 0 0 3.7210 -2.1978 -1.7893 H 0 0 0 0 0 0 0.7765 -7.0249 1.5536 H 0 0 0 0 0 0 2.5026 -9.1798 1.6596 H 0 0 0 0 0 0 4.8374 -6.1070 0.2927 H 0 0 0 0 0 0 1.7015 -0.5215 1.9668 H 0 0 0 0 0 0 1.7622 1.9345 1.5628 H 0 0 0 0 0 0 1.8496 2.8064 -0.7708 H 0 0 0 0 0 0 1.8746 1.2203 -2.6868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC00774706 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 1.81338 > 9.84322e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00774706-353 $$$$ ZINC00774743 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5869 1.1360 1.0523 C 0 0 0 0 0 0 -1.3331 1.3891 1.9193 C 0 0 0 0 0 0 -1.3134 0.3899 3.0972 C 0 0 0 0 0 0 -0.0551 1.2134 1.0629 C 0 0 0 0 0 0 0.0434 -0.1233 0.4937 N 0 0 0 0 0 0 1.0753 -0.5500 -0.2406 C 0 0 0 0 0 0 2.0536 0.1490 -0.4902 O 0 0 0 0 0 0 1.0081 -1.9700 -0.6988 C 0 0 0 0 0 0 2.0980 -2.8821 -0.7534 C 0 0 0 0 0 0 1.6856 -4.0458 -1.2433 N 0 0 0 0 0 0 0.3145 -3.9070 -1.5105 O 0 0 0 0 0 0 -0.0727 -2.6404 -1.1992 C 0 0 0 0 0 0 -1.4653 -2.2781 -1.4485 C 0 0 0 0 0 0 -1.8064 -1.0247 -2.0044 C 0 0 0 0 0 0 -3.1538 -0.6824 -2.2317 C 0 0 0 0 0 0 -4.1751 -1.5960 -1.9108 C 0 0 0 0 0 0 -3.8460 -2.8534 -1.3705 C 0 0 0 0 0 0 -2.4972 -3.1921 -1.1454 C 0 0 0 0 0 0 3.5041 -2.7141 -0.3759 C 0 0 0 0 0 0 4.4931 -2.8269 -1.3771 C 0 0 0 0 0 0 5.8560 -2.6605 -1.0629 C 0 0 0 0 0 0 6.2405 -2.3821 0.2619 C 0 0 0 0 0 0 5.2618 -2.2768 1.2687 C 0 0 0 0 0 0 3.8970 -2.4440 0.9584 C 0 0 0 0 0 0 2.7408 -2.3380 2.2414 Cl 0 0 0 0 0 0 -1.3513 2.8395 2.4618 C 0 0 0 0 0 0 -2.4967 3.0825 3.2569 O 0 0 0 0 0 0 -2.6304 0.1137 0.6777 H 0 0 0 0 0 0 -3.5029 1.2997 1.6210 H 0 0 0 0 0 0 -2.6161 1.8045 0.1917 H 0 0 0 0 0 0 -0.4339 0.5356 3.7250 H 0 0 0 0 0 0 -2.1900 0.5106 3.7348 H 0 0 0 0 0 0 -1.3079 -0.6464 2.7602 H 0 0 0 0 0 0 0.8347 1.4052 1.6664 H 0 0 0 0 0 0 -0.0386 1.9408 0.2490 H 0 0 0 0 0 0 -0.7122 -0.7610 0.6908 H 0 0 0 0 0 0 -1.0303 -0.3182 -2.2623 H 0 0 0 0 0 0 -3.4032 0.2804 -2.6544 H 0 0 0 0 0 0 -5.2095 -1.3356 -2.0851 H 0 0 0 0 0 0 -4.6277 -3.5601 -1.1304 H 0 0 0 0 0 0 -2.2511 -4.1605 -0.7323 H 0 0 0 0 0 0 4.1963 -3.0398 -2.3941 H 0 0 0 0 0 0 6.6039 -2.7455 -1.8385 H 0 0 0 0 0 0 7.2849 -2.2529 0.5072 H 0 0 0 0 0 0 5.5567 -2.0706 2.2871 H 0 0 0 0 0 0 -0.4609 3.0340 3.0624 H 0 0 0 0 0 0 -1.3387 3.5564 1.6390 H 0 0 0 0 0 0 -2.4632 3.9688 3.5849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00774743 > 7.76045 > 7.32382e-05 > 1 > ZINC00774743-354 $$$$ ZINC00774767 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1792 -1.4200 -0.5755 C 0 0 0 0 0 0 2.3149 0.0431 -1.0522 C 0 0 0 0 0 0 1.8764 0.1507 -2.5279 C 0 0 0 0 0 0 1.4362 0.9685 -0.1757 C 0 0 0 0 0 0 0.0245 0.5977 -0.1908 N 0 0 0 0 0 0 -0.9146 1.2788 0.4754 C 0 0 0 0 0 0 -0.6594 2.2810 1.1375 O 0 0 0 0 0 0 -2.3036 0.7368 0.4033 C 0 0 0 0 0 0 -3.0348 0.4560 -0.7842 C 0 0 0 0 0 0 -4.2596 0.0533 -0.4848 N 0 0 0 0 0 0 -4.3471 0.0742 0.9145 O 0 0 0 0 0 0 -3.1653 0.5026 1.4424 C 0 0 0 0 0 0 -3.0942 0.5790 2.9043 C 0 0 0 0 0 0 -4.1932 0.2374 3.7575 C 0 0 0 0 0 0 -3.9283 0.3651 5.0959 C 0 0 0 0 0 0 -2.3068 0.9159 5.3712 S 0 0 0 0 0 0 -2.0077 0.9632 3.6565 C 0 0 0 0 0 0 -2.6483 0.5851 -2.1883 C 0 0 0 0 0 0 -2.9820 1.7663 -2.8837 C 0 0 0 0 0 0 -2.6290 1.9213 -4.2386 C 0 0 0 0 0 0 -1.9421 0.8901 -4.9071 C 0 0 0 0 0 0 -1.6098 -0.2931 -4.2196 C 0 0 0 0 0 0 -1.9593 -0.4491 -2.8633 C 0 0 0 0 0 0 -1.5084 -1.9035 -2.0449 Cl 0 0 0 0 0 0 3.7867 0.5052 -0.9116 C 0 0 0 0 0 0 4.6569 -0.2888 -1.6960 O 0 0 0 0 0 0 1.1605 -1.7942 -0.6690 H 0 0 0 0 0 0 2.8139 -2.0876 -1.1595 H 0 0 0 0 0 0 2.4741 -1.5251 0.4688 H 0 0 0 0 0 0 1.9565 1.1749 -2.8928 H 0 0 0 0 0 0 2.4950 -0.4737 -3.1736 H 0 0 0 0 0 0 0.8476 -0.1700 -2.6713 H 0 0 0 0 0 0 1.5321 2.0039 -0.5094 H 0 0 0 0 0 0 1.7864 0.9476 0.8584 H 0 0 0 0 0 0 -0.2290 -0.2479 -0.6804 H 0 0 0 0 0 0 -5.1410 -0.0914 3.3545 H 0 0 0 0 0 0 -4.5843 0.1718 5.9330 H 0 0 0 0 0 0 -1.0384 1.2887 3.3107 H 0 0 0 0 0 0 -3.5159 2.5537 -2.3706 H 0 0 0 0 0 0 -2.8892 2.8292 -4.7647 H 0 0 0 0 0 0 -1.6718 1.0051 -5.9472 H 0 0 0 0 0 0 -1.0813 -1.0842 -4.7318 H 0 0 0 0 0 0 3.8924 1.5472 -1.2188 H 0 0 0 0 0 0 4.1075 0.4503 0.1302 H 0 0 0 0 0 0 5.5450 0.0129 -1.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00774767 > 2.49488 > 8.98481e-05 > 1 > ZINC00774767-355 $$$$ ZINC00774780 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1666 -1.9338 -4.3007 C 0 0 0 0 0 0 5.8411 -1.2124 -3.1130 C 0 0 0 0 0 0 5.1484 0.1450 -2.8692 C 0 0 0 0 0 0 5.7438 -2.0872 -1.8394 C 0 0 0 0 0 0 4.3681 -2.4034 -1.4675 N 0 0 0 0 0 0 4.0562 -3.1475 -0.4003 C 0 0 0 0 0 0 4.9075 -3.6144 0.3516 O 0 0 0 0 0 0 2.6058 -3.4304 -0.1846 C 0 0 0 0 0 0 1.5537 -2.4739 -0.1371 C 0 0 0 0 0 0 0.4071 -3.0708 0.1467 N 0 0 0 0 0 0 0.7021 -4.4331 0.3015 O 0 0 0 0 0 0 2.0369 -4.6390 0.1160 C 0 0 0 0 0 0 2.4943 -6.0200 0.2572 C 0 0 0 0 0 0 1.6717 -7.1274 0.6039 C 0 0 0 0 0 0 2.5029 -8.2131 0.6107 C 0 0 0 0 0 0 3.7786 -7.8513 0.2898 O 0 0 0 0 0 0 3.7591 -6.5050 0.0763 C 0 0 0 0 0 0 1.5805 -1.0216 -0.3044 C 0 0 0 0 0 0 1.6637 -0.2033 0.8418 C 0 0 0 0 0 0 1.6851 1.1998 0.7179 C 0 0 0 0 0 0 1.6183 1.7926 -0.5573 C 0 0 0 0 0 0 1.5305 0.9815 -1.7051 C 0 0 0 0 0 0 1.5126 -0.4225 -1.5836 C 0 0 0 0 0 0 1.4350 -1.3851 -3.0172 Cl 0 0 0 0 0 0 7.3413 -0.9832 -3.4238 C 0 0 0 0 0 0 7.5155 -0.1790 -4.5752 O 0 0 0 0 0 0 4.1049 -2.1083 -4.1314 H 0 0 0 0 0 0 5.2470 -1.3485 -5.2175 H 0 0 0 0 0 0 5.6324 -2.9006 -4.4927 H 0 0 0 0 0 0 5.5989 0.6761 -2.0305 H 0 0 0 0 0 0 5.2243 0.7932 -3.7430 H 0 0 0 0 0 0 4.0891 0.0287 -2.6544 H 0 0 0 0 0 0 6.2275 -1.5840 -0.9996 H 0 0 0 0 0 0 6.2857 -3.0238 -1.9870 H 0 0 0 0 0 0 3.6354 -2.0927 -2.0882 H 0 0 0 0 0 0 0.6128 -7.1255 0.8185 H 0 0 0 0 0 0 2.3602 -9.2655 0.8109 H 0 0 0 0 0 0 4.7101 -6.0656 -0.1871 H 0 0 0 0 0 0 1.7066 -0.6602 1.8204 H 0 0 0 0 0 0 1.7479 1.8198 1.6013 H 0 0 0 0 0 0 1.6320 2.8689 -0.6556 H 0 0 0 0 0 0 1.4808 1.4359 -2.6841 H 0 0 0 0 0 0 7.8378 -0.4991 -2.5810 H 0 0 0 0 0 0 7.8492 -1.9361 -3.5829 H 0 0 0 0 0 0 8.4404 -0.0734 -4.7420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00774780 > 2.10056 > 9.62474e-05 > 1 > ZINC00774780-356 $$$$ ZINC00775736 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9572 7.7196 1.9109 C 0 0 0 0 0 0 1.2581 7.2984 0.6028 C 0 0 0 0 0 0 1.8148 8.1177 -0.5784 C 0 0 0 0 0 0 -0.2342 7.6552 0.7454 C 0 0 0 0 0 0 1.5143 5.8106 0.3466 C 0 0 0 0 0 0 0.6638 4.6756 0.1649 C 0 0 0 0 0 0 1.4853 3.6012 -0.0409 C 0 0 0 0 0 0 2.7708 4.0372 -0.0027 O 0 0 0 0 0 0 2.7796 5.4182 0.2316 N 0 0 0 0 0 0 1.2791 2.1727 -0.2850 C 0 0 0 0 0 0 2.3360 1.2075 -0.2480 C 0 0 0 0 0 0 1.9333 -0.0757 -0.5118 C 0 0 0 0 0 0 0.2284 -0.1540 -0.8256 S 0 0 0 0 0 0 0.0839 1.5653 -0.5930 C 0 0 0 0 0 0 -0.8237 4.6419 0.2103 C 0 0 0 0 0 0 -1.4316 4.5797 1.2757 O 0 0 0 0 0 0 -1.4260 4.7035 -0.9793 N 0 0 0 0 0 0 -2.8676 4.8105 -1.1850 C 0 0 1 0 0 0 -3.2517 5.4883 -0.4191 H 0 0 0 0 0 0 -3.1824 5.4565 -2.5530 C 0 0 0 0 0 0 -2.3621 6.7069 -2.8324 C 0 0 0 0 0 0 -2.7115 7.9309 -2.2237 C 0 0 0 0 0 0 -1.9399 9.0849 -2.4610 C 0 0 0 0 0 0 -0.8186 9.0208 -3.3103 C 0 0 0 0 0 0 -0.4705 7.8026 -3.9248 C 0 0 0 0 0 0 -1.2409 6.6478 -3.6881 C 0 0 0 0 0 0 -3.5493 3.4426 -0.9884 C 0 0 0 0 0 0 -3.0671 2.5139 -1.9431 O 0 0 0 0 0 0 3.0355 7.5637 1.8571 H 0 0 0 0 0 0 1.7935 8.7739 2.1342 H 0 0 0 0 0 0 1.5879 7.1389 2.7570 H 0 0 0 0 0 0 1.3431 7.8220 -1.5159 H 0 0 0 0 0 0 1.6446 9.1860 -0.4441 H 0 0 0 0 0 0 2.8893 7.9717 -0.6955 H 0 0 0 0 0 0 -0.6948 7.1330 1.5843 H 0 0 0 0 0 0 -0.3713 8.7219 0.9234 H 0 0 0 0 0 0 -0.7921 7.4142 -0.1585 H 0 0 0 0 0 0 3.3545 1.4943 -0.0260 H 0 0 0 0 0 0 2.5321 -0.9751 -0.5415 H 0 0 0 0 0 0 -0.8860 2.0248 -0.7064 H 0 0 0 0 0 0 -0.8510 4.7515 -1.8054 H 0 0 0 0 0 0 -3.0030 4.7390 -3.3551 H 0 0 0 0 0 0 -4.2427 5.7049 -2.6114 H 0 0 0 0 0 0 -3.5668 7.9883 -1.5659 H 0 0 0 0 0 0 -2.2075 10.0198 -1.9901 H 0 0 0 0 0 0 -0.2264 9.9062 -3.4918 H 0 0 0 0 0 0 0.3887 7.7541 -4.5784 H 0 0 0 0 0 0 -0.9644 5.7181 -4.1651 H 0 0 0 0 0 0 -3.3702 3.0593 0.0179 H 0 0 0 0 0 0 -4.6302 3.5427 -1.0974 H 0 0 0 0 0 0 -3.5133 1.6880 -1.8187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00775736 > 18_S_17_27_20_19 > -16.463 > 8.81661e-05 > 1 > 18_S_17_27_20_19 > 18_S_17_27_20_19 > ZINC00775736-357 $$$$ ZINC00778180 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1278 -3.7770 0.7103 C 0 0 0 0 0 0 -3.1874 -2.2839 0.9569 C 0 0 0 0 0 0 -3.6133 -1.7884 2.2044 C 0 0 0 0 0 0 -3.6665 -0.4008 2.4272 C 0 0 0 0 0 0 -3.2906 0.4940 1.4075 C 0 0 0 0 0 0 -2.8548 0.0139 0.1473 C 0 0 0 0 0 0 -2.8106 -1.3856 -0.0621 C 0 0 0 0 0 0 -2.3961 0.9798 -0.9662 C 0 0 0 0 0 0 -3.1378 2.3327 -0.8779 C 0 0 0 0 0 0 -2.5832 3.4856 -0.2614 C 0 0 0 0 0 0 -3.3150 4.6865 -0.1917 C 0 0 0 0 0 0 -4.6128 4.7571 -0.7286 C 0 0 0 0 0 0 -5.1836 3.6222 -1.3353 C 0 0 0 0 0 0 -4.4491 2.4212 -1.4028 C 0 0 0 0 0 0 -6.5853 3.6857 -1.9054 C 0 0 0 0 0 0 -0.8528 1.1702 -0.8948 C 0 0 0 0 0 0 -0.2248 1.4945 -1.9096 O 0 0 0 0 0 0 -0.2274 0.9706 0.2704 N 0 0 0 0 0 0 1.1574 1.0495 0.3813 N 0 0 0 0 0 0 1.7693 0.3131 1.3199 C 0 0 0 0 0 0 3.1245 -0.0250 1.1752 C 0 0 0 0 0 0 3.7343 -0.8007 2.1793 C 0 0 0 0 0 0 2.9674 -1.2056 3.2853 C 0 0 0 0 0 0 1.6175 -0.8132 3.3393 C 0 0 0 0 0 0 1.0261 -0.0687 2.3806 N 0 0 0 0 0 0 3.7389 -2.2565 4.6714 Br 0 0 0 0 0 0 -2.6260 0.4154 -2.2434 O 0 0 0 0 0 0 -2.1312 -4.1561 0.9371 H 0 0 0 0 0 0 -3.8482 -4.3058 1.3349 H 0 0 0 0 0 0 -3.3548 -4.0065 -0.3312 H 0 0 0 0 0 0 -3.9030 -2.4682 2.9928 H 0 0 0 0 0 0 -3.9974 -0.0210 3.3831 H 0 0 0 0 0 0 -3.3409 1.5542 1.6086 H 0 0 0 0 0 0 -2.4795 -1.7741 -1.0150 H 0 0 0 0 0 0 -1.5947 3.4734 0.1735 H 0 0 0 0 0 0 -2.8800 5.5569 0.2781 H 0 0 0 0 0 0 -5.1678 5.6824 -0.6684 H 0 0 0 0 0 0 -4.8958 1.5473 -1.8572 H 0 0 0 0 0 0 -7.3099 3.3640 -1.1571 H 0 0 0 0 0 0 -6.8367 4.7003 -2.2151 H 0 0 0 0 0 0 -6.6789 3.0357 -2.7759 H 0 0 0 0 0 0 -0.6938 0.6030 1.0939 H 0 0 0 0 0 0 1.6409 1.2469 -0.4868 H 0 0 0 0 0 0 3.6990 0.2950 0.3185 H 0 0 0 0 0 0 4.7743 -1.0815 2.1030 H 0 0 0 0 0 0 0.9949 -1.1036 4.1726 H 0 0 0 0 0 0 -2.0532 0.9106 -2.8163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00778180 > -17.0915 > 6.66113e-05 > 1 > ZINC00778180-358 $$$$ ZINC00778707 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.8548 6.8705 -0.4961 C 0 0 0 0 0 0 3.9549 5.6957 -0.3104 C 0 0 0 0 0 0 2.6041 5.5096 -0.3574 C 0 0 0 0 0 0 2.3852 4.1381 -0.0421 C 0 0 0 0 0 0 3.5489 3.5317 0.1497 N 0 0 0 0 0 0 4.5452 4.5049 -0.0246 O 0 0 0 0 0 0 1.1453 3.3807 0.1386 C 0 0 0 0 0 0 0.7147 3.0910 1.4509 C 0 0 0 0 0 0 -0.4735 2.3676 1.6719 C 0 0 0 0 0 0 -1.2388 1.9248 0.5766 C 0 0 0 0 0 0 -0.8126 2.2039 -0.7361 C 0 0 0 0 0 0 0.3763 2.9269 -0.9596 C 0 0 0 0 0 0 0.8561 3.2543 -2.5878 Cl 0 0 0 0 0 0 1.5807 6.5760 -0.5801 C 0 0 0 0 0 0 1.7568 7.7139 -0.1511 O 0 0 0 0 0 0 0.5190 6.2371 -1.3203 N 0 0 0 0 0 0 -0.5824 7.1342 -1.6420 C 0 0 0 0 0 0 -0.2356 8.0419 -2.8353 C 0 0 0 0 0 0 -1.2945 9.0123 -3.0848 N 0 0 0 0 0 0 -1.1455 10.4223 -2.6796 C 0 0 0 0 0 0 -2.4625 11.0203 -3.1025 C 0 0 0 0 0 0 -2.9301 12.3402 -2.9849 C 0 0 0 0 0 0 -4.2267 12.6202 -3.4759 C 0 0 0 0 0 0 -5.0168 11.5989 -4.0630 C 0 0 0 0 0 0 -4.5235 10.2776 -4.1696 C 0 0 0 0 0 0 -3.2329 10.0255 -3.6752 C 0 0 0 0 0 0 -2.4861 8.7458 -3.6594 C 0 0 0 0 0 0 -2.8988 7.6651 -4.0776 O 0 0 0 0 0 0 5.9022 6.5764 -0.4293 H 0 0 0 0 0 0 4.6921 7.3303 -1.4704 H 0 0 0 0 0 0 4.6641 7.6232 0.2688 H 0 0 0 0 0 0 1.3069 3.4264 2.2906 H 0 0 0 0 0 0 -0.7945 2.1500 2.6810 H 0 0 0 0 0 0 -2.1500 1.3676 0.7425 H 0 0 0 0 0 0 -1.3981 1.8605 -1.5768 H 0 0 0 0 0 0 0.4890 5.3091 -1.7178 H 0 0 0 0 0 0 -1.4623 6.5299 -1.8676 H 0 0 0 0 0 0 -0.8347 7.7350 -0.7654 H 0 0 0 0 0 0 0.6958 8.5779 -2.6477 H 0 0 0 0 0 0 -0.0759 7.4434 -3.7339 H 0 0 0 0 0 0 -1.0015 10.5116 -1.6020 H 0 0 0 0 0 0 -0.3147 10.8996 -3.2006 H 0 0 0 0 0 0 -2.3237 13.1140 -2.5363 H 0 0 0 0 0 0 -4.6204 13.6238 -3.4029 H 0 0 0 0 0 0 -6.0052 11.8316 -4.4325 H 0 0 0 0 0 0 -5.1112 9.4864 -4.6135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00778707 > 12.9152 > 8.34089e-05 > 1 > ZINC00778707-359 $$$$ ZINC00778749 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7017 -2.9700 6.2303 C 0 0 0 0 0 0 4.0088 -2.7924 4.8783 C 0 0 0 0 0 0 3.3062 -1.5586 4.8958 O 0 0 0 0 0 0 2.6044 -1.1878 3.7700 C 0 0 0 0 0 0 1.9187 0.0408 3.8232 C 0 0 0 0 0 0 1.1754 0.5022 2.7209 C 0 0 0 0 0 0 1.1127 -0.2604 1.5357 C 0 0 0 0 0 0 1.7866 -1.4972 1.4797 C 0 0 0 0 0 0 2.5293 -1.9585 2.5839 C 0 0 0 0 0 0 0.4190 0.1512 0.4598 N 0 0 0 0 0 0 -0.0062 1.7478 -0.0325 S 0 0 0 0 0 0 -0.3877 1.6059 -1.4446 O 0 0 0 0 0 0 -0.9529 2.2476 0.9749 O 0 0 0 0 0 0 1.5387 2.6505 0.0701 C 0 0 0 0 0 0 1.7590 3.5607 1.1204 C 0 0 0 0 0 0 2.9835 4.2531 1.2003 C 0 0 0 0 0 0 3.9945 4.0328 0.2314 C 0 0 0 0 0 0 3.7520 3.1286 -0.8267 C 0 0 0 0 0 0 2.5284 2.4341 -0.9062 C 0 0 0 0 0 0 5.2450 4.7073 0.2370 N 0 0 0 0 0 0 5.8733 5.3308 1.2500 C 0 0 0 0 0 0 5.4668 5.3472 2.4100 O 0 0 0 0 0 0 7.1762 5.9556 0.9298 C 0 0 0 0 0 0 8.1854 6.3580 1.7667 C 0 0 0 0 0 0 9.2903 6.9425 1.0783 C 0 0 0 0 0 0 9.1072 6.9886 -0.2796 C 0 0 0 0 0 0 7.5649 6.3182 -0.7404 S 0 0 0 0 0 0 5.4028 -2.1566 6.4183 H 0 0 0 0 0 0 3.9743 -2.9791 7.0423 H 0 0 0 0 0 0 5.2568 -3.9073 6.2656 H 0 0 0 0 0 0 3.3197 -3.6210 4.7077 H 0 0 0 0 0 0 4.7540 -2.7954 4.0812 H 0 0 0 0 0 0 1.9602 0.6342 4.7248 H 0 0 0 0 0 0 0.6472 1.4397 2.8084 H 0 0 0 0 0 0 1.7472 -2.1041 0.5871 H 0 0 0 0 0 0 3.0327 -2.9085 2.4953 H 0 0 0 0 0 0 0.2592 -0.5294 -0.2636 H 0 0 0 0 0 0 0.9881 3.7261 1.8590 H 0 0 0 0 0 0 3.1221 4.9540 2.0104 H 0 0 0 0 0 0 4.5038 2.9530 -1.5824 H 0 0 0 0 0 0 2.3386 1.7373 -1.7094 H 0 0 0 0 0 0 5.7600 4.6966 -0.6285 H 0 0 0 0 0 0 8.1571 6.2493 2.8418 H 0 0 0 0 0 0 10.1647 7.3064 1.5994 H 0 0 0 0 0 0 9.7758 7.3807 -1.0335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00778749 > -5.04012 > 4.43073e-05 > 1 > ZINC00778749-360 $$$$ ZINC00778835 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.0267 3.5254 0.2616 C 0 0 0 0 0 0 -3.6657 2.8719 0.1404 C 0 0 0 0 0 0 -2.6172 3.5416 -0.5190 C 0 0 0 0 0 0 -1.3537 2.9339 -0.6328 C 0 0 0 0 0 0 -1.1215 1.6549 -0.0827 C 0 0 0 0 0 0 -2.1791 0.9741 0.5671 C 0 0 0 0 0 0 -3.4449 1.5878 0.6764 C 0 0 0 0 0 0 -1.9708 -0.4090 1.1606 C 0 0 0 0 0 0 0.0872 1.0726 -0.1768 N 0 0 0 0 0 0 1.6471 1.7982 -0.1095 S 0 0 0 0 0 0 2.5459 0.7007 0.2751 O 0 0 0 0 0 0 1.8162 2.5255 -1.3759 O 0 0 0 0 0 0 1.5147 2.9543 1.2537 C 0 0 0 0 0 0 1.3622 4.3302 1.0017 C 0 0 0 0 0 0 1.2371 5.2289 2.0796 C 0 0 0 0 0 0 1.2586 4.7521 3.4144 C 0 0 0 0 0 0 1.4296 3.3699 3.6518 C 0 0 0 0 0 0 1.5524 2.4702 2.5743 C 0 0 0 0 0 0 1.1561 5.5999 4.5497 N 0 0 0 0 0 0 0.6540 6.8446 4.6413 C 0 0 0 0 0 0 0.1097 7.4405 3.7140 O 0 0 0 0 0 0 0.7014 7.4754 5.9795 C 0 0 0 0 0 0 0.0047 8.5511 6.4673 C 0 0 0 0 0 0 0.3417 8.8779 7.8149 C 0 0 0 0 0 0 1.3018 8.0512 8.3388 C 0 0 0 0 0 0 1.8174 6.8546 7.1800 S 0 0 0 0 0 0 -5.6419 3.2760 -0.6032 H 0 0 0 0 0 0 -5.5433 3.1882 1.1607 H 0 0 0 0 0 0 -4.9334 4.6105 0.3158 H 0 0 0 0 0 0 -2.7761 4.5217 -0.9449 H 0 0 0 0 0 0 -0.5692 3.4590 -1.1577 H 0 0 0 0 0 0 -4.2534 1.0725 1.1745 H 0 0 0 0 0 0 -1.1676 -0.3909 1.8978 H 0 0 0 0 0 0 -2.8720 -0.7690 1.6574 H 0 0 0 0 0 0 -1.7125 -1.1229 0.3780 H 0 0 0 0 0 0 0.1149 0.0904 0.0338 H 0 0 0 0 0 0 1.3409 4.6902 -0.0166 H 0 0 0 0 0 0 1.1311 6.2808 1.8586 H 0 0 0 0 0 0 1.4590 2.9854 4.6609 H 0 0 0 0 0 0 1.6754 1.4113 2.7484 H 0 0 0 0 0 0 1.4707 5.2121 5.4243 H 0 0 0 0 0 0 -0.7279 9.1045 5.8969 H 0 0 0 0 0 0 -0.1240 9.6995 8.3408 H 0 0 0 0 0 0 1.7422 8.0761 9.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00778835 > -8.06736 > 5.74644e-05 > 1 > ZINC00778835-361 $$$$ ZINC00779200 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8429 -3.5130 3.1188 C 0 0 0 0 0 0 2.1835 -3.4272 2.3767 C 0 0 0 0 0 0 1.9990 -3.2732 0.9378 N 0 0 0 0 0 0 1.7391 -2.1533 0.2237 C 0 0 0 0 0 0 1.5792 -2.3960 -1.0819 N 0 0 0 0 0 0 1.7584 -3.7477 -1.2415 N 0 0 0 0 0 0 2.0034 -4.2232 -0.0202 C 0 0 0 0 0 0 2.2823 -5.9268 0.3457 S 0 0 0 0 0 0 2.1894 -6.6149 -1.3454 C 0 0 0 0 0 0 2.3972 -8.1274 -1.4344 C 0 0 0 0 0 0 2.4744 -8.6515 -2.5419 O 0 0 0 0 0 0 2.4822 -8.7905 -0.2695 N 0 0 0 0 0 0 2.6783 -10.1723 0.0050 C 0 0 0 0 0 0 2.6844 -11.1863 -0.9850 C 0 0 0 0 0 0 2.8805 -12.5333 -0.6231 C 0 0 0 0 0 0 3.0691 -12.8836 0.7267 C 0 0 0 0 0 0 3.0592 -11.8832 1.7164 C 0 0 0 0 0 0 2.8636 -10.5351 1.3594 C 0 0 0 0 0 0 2.8530 -9.3300 2.6007 Cl 0 0 0 0 0 0 1.5870 -0.8092 0.7778 C 0 0 0 0 0 0 2.6582 -0.2181 1.4835 C 0 0 0 0 0 0 2.5198 1.0634 2.0512 C 0 0 0 0 0 0 1.3074 1.7647 1.9123 C 0 0 0 0 0 0 0.2408 1.1902 1.1954 C 0 0 0 0 0 0 0.3775 -0.0871 0.6181 C 0 0 0 0 0 0 -0.6735 -0.5961 -0.0920 O 0 0 0 0 0 0 0.2542 -4.3647 2.7757 H 0 0 0 0 0 0 0.9995 -3.6310 4.1914 H 0 0 0 0 0 0 0.2465 -2.6117 2.9699 H 0 0 0 0 0 0 2.7782 -4.3197 2.5722 H 0 0 0 0 0 0 2.7699 -2.5933 2.7582 H 0 0 0 0 0 0 1.2154 -6.3815 -1.7768 H 0 0 0 0 0 0 2.9402 -6.1307 -1.9710 H 0 0 0 0 0 0 2.4308 -8.1963 0.5479 H 0 0 0 0 0 0 2.5378 -10.9616 -2.0303 H 0 0 0 0 0 0 2.8846 -13.2983 -1.3865 H 0 0 0 0 0 0 3.2193 -13.9176 1.0024 H 0 0 0 0 0 0 3.2013 -12.1482 2.7536 H 0 0 0 0 0 0 3.5938 -0.7476 1.5869 H 0 0 0 0 0 0 3.3429 1.5096 2.5913 H 0 0 0 0 0 0 1.1962 2.7479 2.3462 H 0 0 0 0 0 0 -0.6849 1.7353 1.0783 H 0 0 0 0 0 0 -0.4088 -1.2793 -0.6973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00779200 > 10.0082 > 0.000122224 > 1 > ZINC00779200-362 $$$$ ZINC00779369 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.0447 5.4431 -0.7911 C 0 0 0 0 0 0 2.8988 5.6734 0.2065 C 0 0 0 0 0 0 1.6696 6.1014 -0.4500 N 0 0 0 0 0 0 0.5727 5.3818 -0.7896 C 0 0 0 0 0 0 -0.3862 6.1380 -1.3356 N 0 0 0 0 0 0 0.1088 7.4177 -1.3795 N 0 0 0 0 0 0 1.3237 7.3459 -0.8397 C 0 0 0 0 0 0 2.4027 8.7288 -0.6316 S 0 0 0 0 0 0 1.3409 10.0386 -1.3398 C 0 0 0 0 0 0 1.9597 11.4371 -1.3434 C 0 0 0 0 0 0 1.2735 12.3886 -1.7060 O 0 0 0 0 0 0 3.2365 11.5301 -0.9315 N 0 0 0 0 0 0 4.0823 12.6667 -0.8194 C 0 0 0 0 0 0 5.2581 12.5223 -0.0540 C 0 0 0 0 0 0 6.1570 13.5969 0.0945 C 0 0 0 0 0 0 5.8989 14.8403 -0.5291 C 0 0 0 0 0 0 4.7265 14.9792 -1.3047 C 0 0 0 0 0 0 3.8268 13.9057 -1.4527 C 0 0 0 0 0 0 6.8262 16.0014 -0.3966 C 0 0 0 0 0 0 6.6404 17.0861 -0.9454 O 0 0 0 0 0 0 8.0688 15.8238 0.4691 C 0 0 0 0 0 0 0.3850 3.9480 -0.5612 C 0 0 0 0 0 0 1.2891 2.9162 -0.6274 C 0 0 0 0 0 0 0.7152 1.6451 -0.3263 C 0 0 0 0 0 0 -0.6213 1.7216 -0.0348 C 0 0 0 0 0 0 -1.2044 3.3616 -0.1300 S 0 0 0 0 0 0 4.3078 6.3646 -1.3115 H 0 0 0 0 0 0 4.9398 5.0899 -0.2783 H 0 0 0 0 0 0 3.7812 4.7032 -1.5468 H 0 0 0 0 0 0 3.1855 6.4319 0.9358 H 0 0 0 0 0 0 2.7027 4.7713 0.7850 H 0 0 0 0 0 0 1.0863 9.7795 -2.3682 H 0 0 0 0 0 0 0.4049 10.0826 -0.7815 H 0 0 0 0 0 0 3.6201 10.6509 -0.6169 H 0 0 0 0 0 0 5.4795 11.5839 0.4334 H 0 0 0 0 0 0 7.0425 13.4452 0.6933 H 0 0 0 0 0 0 4.5090 15.9178 -1.7960 H 0 0 0 0 0 0 2.9503 14.0587 -2.0645 H 0 0 0 0 0 0 7.7867 15.5698 1.4903 H 0 0 0 0 0 0 8.7031 15.0355 0.0652 H 0 0 0 0 0 0 8.6435 16.7495 0.4918 H 0 0 0 0 0 0 2.3311 3.0217 -0.8861 H 0 0 0 0 0 0 1.2944 0.7325 -0.3377 H 0 0 0 0 0 0 -1.3030 0.9228 0.2225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00779369 > 9.66737 > 9.64436e-05 > 1 > ZINC00779369-363 $$$$ ZINC00779370 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4241 6.1516 1.5258 C 0 0 0 0 0 0 1.7350 6.0538 0.1088 N 0 0 0 0 0 0 1.4458 5.0616 -0.7619 C 0 0 0 0 0 0 1.8477 5.3324 -2.0072 N 0 0 0 0 0 0 2.4777 6.5528 -1.9459 N 0 0 0 0 0 0 2.3868 6.9365 -0.6728 C 0 0 0 0 0 0 3.0425 8.4454 -0.0338 S 0 0 0 0 0 0 3.6334 9.1908 -1.5952 C 0 0 0 0 0 0 4.2699 10.5731 -1.4462 C 0 0 0 0 0 0 4.5109 11.2273 -2.4573 O 0 0 0 0 0 0 4.5216 10.9848 -0.1910 N 0 0 0 0 0 0 5.0965 12.1962 0.2806 C 0 0 0 0 0 0 5.8037 13.1077 -0.5389 C 0 0 0 0 0 0 6.3561 14.2812 0.0112 C 0 0 0 0 0 0 6.2195 14.5665 1.3903 C 0 0 0 0 0 0 5.5207 13.6488 2.2057 C 0 0 0 0 0 0 4.9681 12.4753 1.6570 C 0 0 0 0 0 0 6.7917 15.8009 2.0031 C 0 0 0 0 0 0 6.6922 16.0743 3.2007 O 0 0 0 0 0 0 7.4282 16.5851 1.1146 O 0 0 0 0 0 0 8.0203 17.7936 1.5566 C 0 0 0 0 0 0 0.7153 3.8408 -0.4418 C 0 0 0 0 0 0 -0.3764 3.3115 -1.0801 C 0 0 0 0 0 0 -0.8173 2.0832 -0.5032 C 0 0 0 0 0 0 -0.0460 1.6880 0.5595 C 0 0 0 0 0 0 1.2486 2.8153 0.8676 S 0 0 0 0 0 0 2.2515 5.7482 2.1096 H 0 0 0 0 0 0 1.2591 7.1913 1.8082 H 0 0 0 0 0 0 0.5166 5.5920 1.7528 H 0 0 0 0 0 0 4.3670 8.5289 -2.0569 H 0 0 0 0 0 0 2.7971 9.2738 -2.2905 H 0 0 0 0 0 0 4.2032 10.3366 0.5144 H 0 0 0 0 0 0 5.9434 12.9286 -1.5942 H 0 0 0 0 0 0 6.8872 14.9563 -0.6441 H 0 0 0 0 0 0 5.4052 13.8440 3.2628 H 0 0 0 0 0 0 4.4390 11.7941 2.3074 H 0 0 0 0 0 0 8.7846 17.5988 2.3101 H 0 0 0 0 0 0 8.4910 18.3056 0.7176 H 0 0 0 0 0 0 7.2703 18.4594 1.9856 H 0 0 0 0 0 0 -0.8611 3.7632 -1.9338 H 0 0 0 0 0 0 -1.6683 1.5391 -0.8883 H 0 0 0 0 0 0 -0.1486 0.8021 1.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00779370 > -2.81126 > 7.40899e-05 > 1 > ZINC00779370-364 $$$$ ZINC00780019 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0803 9.5917 2.6038 C 0 0 0 0 0 0 2.4647 8.7979 3.7610 C 0 0 0 0 0 0 2.1292 7.3753 3.3577 C 0 0 0 0 0 0 3.0857 6.3511 3.5059 C 0 0 0 0 0 0 2.7738 5.0300 3.1309 C 0 0 0 0 0 0 1.5015 4.7175 2.6064 C 0 0 0 0 0 0 0.5483 5.7492 2.4517 C 0 0 0 0 0 0 0.8599 7.0698 2.8271 C 0 0 0 0 0 0 1.2431 3.4463 2.2364 N 0 0 0 0 0 0 0.1266 2.6292 2.3007 C 0 0 0 0 0 0 -1.0081 3.0411 2.7683 N 0 0 0 0 0 0 -2.1022 2.1908 2.8900 C 0 0 0 0 0 0 -3.2363 2.5945 3.1330 O 0 0 0 0 0 0 -1.8886 0.6693 2.7880 C 0 0 0 0 0 0 -1.0708 0.2487 1.5596 C 0 0 2 0 0 0 -0.8961 -0.8256 1.6258 H 0 0 0 0 0 0 0.5682 1.0161 1.6012 S 0 0 0 0 0 0 -1.8495 0.4651 0.2513 C 0 0 0 0 0 0 -2.6429 -0.3999 -0.1116 O 0 0 0 0 0 0 -1.6242 1.6142 -0.4118 N 0 0 0 0 0 0 -2.2014 2.0882 -1.6186 C 0 0 0 0 0 0 -2.1442 3.4760 -1.8601 C 0 0 0 0 0 0 -2.6768 4.0208 -3.0444 C 0 0 0 0 0 0 -3.2711 3.1799 -4.0168 C 0 0 0 0 0 0 -3.3146 1.7931 -3.7764 C 0 0 0 0 0 0 -2.7843 1.2454 -2.5929 C 0 0 0 0 0 0 -3.8148 3.6254 -5.2013 O 0 0 0 0 0 0 -3.8151 5.0225 -5.4550 C 0 0 0 0 0 0 3.3142 10.6111 2.9111 H 0 0 0 0 0 0 4.0035 9.1275 2.2560 H 0 0 0 0 0 0 2.3950 9.6472 1.7576 H 0 0 0 0 0 0 1.5600 9.2950 4.1137 H 0 0 0 0 0 0 3.1518 8.7800 4.6080 H 0 0 0 0 0 0 4.0626 6.5757 3.9091 H 0 0 0 0 0 0 3.5228 4.2626 3.2601 H 0 0 0 0 0 0 -0.4307 5.5374 2.0468 H 0 0 0 0 0 0 0.1185 7.8461 2.7056 H 0 0 0 0 0 0 2.1023 2.9761 1.9976 H 0 0 0 0 0 0 -2.8624 0.1764 2.7669 H 0 0 0 0 0 0 -1.3993 0.3280 3.7004 H 0 0 0 0 0 0 -1.0181 2.2632 0.0663 H 0 0 0 0 0 0 -1.6987 4.1399 -1.1334 H 0 0 0 0 0 0 -2.6168 5.0891 -3.1825 H 0 0 0 0 0 0 -3.7611 1.1399 -4.5115 H 0 0 0 0 0 0 -2.8313 0.1753 -2.4580 H 0 0 0 0 0 0 -4.2914 5.2131 -6.4167 H 0 0 0 0 0 0 -4.3783 5.5657 -4.6950 H 0 0 0 0 0 0 -2.8000 5.4183 -5.5060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00780019 > 15_S_17_18_14_16 > -21.9719 > 0.000112309 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC00780019-365 $$$$ ZINC00780020 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.2862 9.0033 0.9412 C 0 0 0 0 0 0 6.8277 9.3804 0.6608 C 0 0 0 0 0 0 5.9269 8.1619 0.6081 C 0 0 0 0 0 0 5.3087 7.6847 1.7813 C 0 0 0 0 0 0 4.4723 6.5526 1.7317 C 0 0 0 0 0 0 4.2423 5.8874 0.5086 C 0 0 0 0 0 0 4.8707 6.3642 -0.6635 C 0 0 0 0 0 0 5.7066 7.4959 -0.6143 C 0 0 0 0 0 0 3.4531 4.7937 0.4980 N 0 0 0 0 0 0 2.5021 4.2993 -0.3806 C 0 0 0 0 0 0 2.2272 4.8823 -1.5042 N 0 0 0 0 0 0 1.2162 4.4033 -2.3287 C 0 0 0 0 0 0 1.0983 4.7280 -3.5079 O 0 0 0 0 0 0 0.1364 3.4997 -1.7164 C 0 0 0 0 0 0 0.7504 2.2597 -1.0498 C 0 0 1 0 0 0 1.3960 1.7683 -1.7793 H 0 0 0 0 0 0 1.8057 2.7794 0.3294 S 0 0 0 0 0 0 -0.3039 1.2216 -0.6367 C 0 0 0 0 0 0 -1.4382 1.2772 -1.1071 O 0 0 0 0 0 0 0.1119 0.2710 0.2207 N 0 0 0 0 0 0 -0.5979 -0.8220 0.7898 C 0 0 0 0 0 0 -2.0075 -0.9481 0.7732 C 0 0 0 0 0 0 -2.6332 -2.0575 1.3742 C 0 0 0 0 0 0 -1.8632 -3.0614 2.0099 C 0 0 0 0 0 0 -0.4624 -2.9258 2.0321 C 0 0 0 0 0 0 0.1659 -1.8183 1.4322 C 0 0 0 0 0 0 -2.3918 -4.1768 2.6211 O 0 0 0 0 0 0 -3.8015 -4.3474 2.5977 C 0 0 0 0 0 0 8.9190 9.8903 0.9745 H 0 0 0 0 0 0 8.3822 8.4882 1.8974 H 0 0 0 0 0 0 8.6768 8.3435 0.1659 H 0 0 0 0 0 0 6.7579 9.9205 -0.2845 H 0 0 0 0 0 0 6.4647 10.0640 1.4293 H 0 0 0 0 0 0 5.4734 8.1867 2.7236 H 0 0 0 0 0 0 4.0051 6.2106 2.6434 H 0 0 0 0 0 0 4.7147 5.8664 -1.6100 H 0 0 0 0 0 0 6.1767 7.8487 -1.5206 H 0 0 0 0 0 0 3.4855 4.3356 1.3941 H 0 0 0 0 0 0 -0.5490 3.2051 -2.5132 H 0 0 0 0 0 0 -0.4540 4.0748 -1.0021 H 0 0 0 0 0 0 1.0817 0.3440 0.4847 H 0 0 0 0 0 0 -2.6383 -0.2039 0.3118 H 0 0 0 0 0 0 -3.7100 -2.1108 1.3339 H 0 0 0 0 0 0 0.1352 -3.6841 2.5164 H 0 0 0 0 0 0 1.2430 -1.7494 1.4687 H 0 0 0 0 0 0 -4.1778 -4.4187 1.5763 H 0 0 0 0 0 0 -4.0602 -5.2744 3.1092 H 0 0 0 0 0 0 -4.3102 -3.5328 3.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00780020 > 15_R_17_18_14_16 > -20.4302 > 9.62395e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC00780020-366 $$$$ ZINC00780524 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.8785 -8.9477 2.4901 C 0 0 0 0 0 0 1.0043 -7.8555 3.3885 O 0 0 0 0 0 0 1.0507 -6.5791 2.8677 C 0 0 0 0 0 0 0.9499 -6.2878 1.4849 C 0 0 0 0 0 0 1.0048 -4.9585 1.0236 C 0 0 0 0 0 0 1.1701 -3.8883 1.9340 C 0 0 0 0 0 0 1.2579 -4.1779 3.3111 C 0 0 0 0 0 0 1.2027 -5.5066 3.7738 C 0 0 0 0 0 0 1.3221 -5.8051 5.4711 Cl 0 0 0 0 0 0 1.2184 -2.5189 1.5479 N 0 0 0 0 0 0 1.4687 -1.9827 0.3402 C 0 0 0 0 0 0 1.7251 -2.6332 -0.6696 O 0 0 0 0 0 0 1.4404 -0.4516 0.2625 C 0 0 0 0 0 0 0.3711 0.0306 -0.7294 C 0 0 0 0 0 0 0.3275 1.5653 -0.8048 C 0 0 0 0 0 0 1.6579 2.1369 -1.0930 N 0 0 0 0 0 0 2.7784 1.6396 -0.2702 C 0 0 0 0 0 0 2.7961 0.1041 -0.2000 C 0 0 0 0 0 0 1.7342 3.7694 -1.6696 S 0 0 0 0 0 0 3.1239 4.0291 -2.0729 O 0 0 0 0 0 0 0.6248 3.9537 -2.6167 O 0 0 0 0 0 0 1.3838 4.7205 -0.1914 C 0 0 0 0 0 0 0.0520 5.0530 0.1255 C 0 0 0 0 0 0 -0.2234 5.7914 1.2944 C 0 0 0 0 0 0 0.8327 6.1944 2.1375 C 0 0 0 0 0 0 2.1647 5.8637 1.8138 C 0 0 0 0 0 0 2.4424 5.1255 0.6454 C 0 0 0 0 0 0 -0.0557 -8.8975 1.9293 H 0 0 0 0 0 0 1.7175 -8.9913 1.7943 H 0 0 0 0 0 0 0.8722 -9.8791 3.0562 H 0 0 0 0 0 0 0.8264 -7.0682 0.7503 H 0 0 0 0 0 0 0.9105 -4.7878 -0.0386 H 0 0 0 0 0 0 1.3760 -3.3850 4.0342 H 0 0 0 0 0 0 1.0916 -1.8531 2.2926 H 0 0 0 0 0 0 1.2125 -0.0468 1.2492 H 0 0 0 0 0 0 -0.6105 -0.3512 -0.4457 H 0 0 0 0 0 0 0.5761 -0.3715 -1.7239 H 0 0 0 0 0 0 -0.3741 1.8663 -1.5844 H 0 0 0 0 0 0 -0.0447 1.9843 0.1306 H 0 0 0 0 0 0 2.7030 2.0679 0.7297 H 0 0 0 0 0 0 3.7221 1.9902 -0.6911 H 0 0 0 0 0 0 3.5907 -0.2239 0.4714 H 0 0 0 0 0 0 3.0477 -0.2966 -1.1843 H 0 0 0 0 0 0 -0.7462 4.7424 -0.5333 H 0 0 0 0 0 0 -1.2428 6.0528 1.5407 H 0 0 0 0 0 0 0.6210 6.7646 3.0313 H 0 0 0 0 0 0 2.9730 6.1805 2.4576 H 0 0 0 0 0 0 3.4585 4.8698 0.3812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00780524 > 6.60061 > 6.29134e-05 > 1 > ZINC00780524-367 $$$$ ZINC00780863 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.3515 5.4774 -2.2320 C 0 0 0 0 0 0 -6.8655 5.4354 -0.7807 C 0 0 0 0 0 0 -5.7769 4.5342 -0.6803 O 0 0 0 0 0 0 -5.1888 4.3361 0.5152 C 0 0 0 0 0 0 -5.5431 4.9051 1.5495 O 0 0 0 0 0 0 -4.0634 3.3580 0.4576 C 0 0 0 0 0 0 -3.3571 3.0445 1.6401 C 0 0 0 0 0 0 -2.2916 2.1237 1.6187 C 0 0 0 0 0 0 -1.9145 1.4913 0.4160 C 0 0 0 0 0 0 -2.6109 1.8101 -0.7735 C 0 0 0 0 0 0 -3.6766 2.7311 -0.7507 C 0 0 0 0 0 0 -0.8185 0.5888 0.4712 N 0 0 0 0 0 0 -0.4690 -0.3826 -0.3898 C 0 0 0 0 0 0 -1.0753 -0.6602 -1.4208 O 0 0 0 0 0 0 0.7836 -1.1721 -0.0222 C 0 0 0 0 0 0 0.5024 -2.2379 1.0606 C 0 0 1 0 0 0 -0.5431 -2.5470 0.9962 H 0 0 0 0 0 0 1.3236 -3.5069 0.7872 C 0 0 0 0 0 0 0.9329 -4.3129 -0.0498 O 0 0 0 0 0 0 2.4814 -3.7217 1.4280 N 0 0 0 0 0 0 3.1081 -2.9005 2.3996 C 0 0 0 0 0 0 4.4593 -3.1554 2.7162 C 0 0 0 0 0 0 5.1201 -2.3794 3.6888 C 0 0 0 0 0 0 4.4317 -1.3492 4.3581 C 0 0 0 0 0 0 3.0803 -1.0954 4.0550 C 0 0 0 0 0 0 2.4216 -1.8664 3.0786 C 0 0 0 0 0 0 0.7292 -1.5493 2.7299 S 0 0 0 0 0 0 -6.5580 5.8104 -2.9014 H 0 0 0 0 0 0 -7.6801 4.4921 -2.5636 H 0 0 0 0 0 0 -8.1910 6.1641 -2.3401 H 0 0 0 0 0 0 -7.6739 5.1147 -0.1218 H 0 0 0 0 0 0 -6.5538 6.4302 -0.4586 H 0 0 0 0 0 0 -3.6336 3.5120 2.5750 H 0 0 0 0 0 0 -1.7730 1.9031 2.5404 H 0 0 0 0 0 0 -2.3421 1.3643 -1.7197 H 0 0 0 0 0 0 -4.1898 2.9482 -1.6763 H 0 0 0 0 0 0 -0.2691 0.6231 1.3163 H 0 0 0 0 0 0 1.1416 -1.6395 -0.9420 H 0 0 0 0 0 0 1.5764 -0.4924 0.2907 H 0 0 0 0 0 0 2.9690 -4.5550 1.1422 H 0 0 0 0 0 0 5.0010 -3.9450 2.2156 H 0 0 0 0 0 0 6.1562 -2.5775 3.9248 H 0 0 0 0 0 0 4.9375 -0.7573 5.1076 H 0 0 0 0 0 0 2.5482 -0.3118 4.5745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00780863 > 16_S_27_18_15_17 > 0.100287 > 0.000117741 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC00780863-368 $$$$ ZINC00780959 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.8825 0.6699 -0.4918 C 0 0 0 0 0 0 0.2345 -0.6668 -0.1792 C 0 0 0 0 0 0 -0.3561 -1.4210 -1.2157 C 0 0 0 0 0 0 -0.9509 -2.6688 -0.9400 C 0 0 0 0 0 0 -0.9555 -3.1765 0.3737 C 0 0 0 0 0 0 -0.3669 -2.4285 1.4106 C 0 0 0 0 0 0 0.2196 -1.1777 1.1380 C 0 0 0 0 0 0 0.7976 -0.4582 2.2124 N 0 0 0 0 0 0 1.1897 0.4473 2.0151 H 0 0 0 0 0 0 0.8687 -0.8750 3.4906 C 0 0 0 0 0 0 1.4019 -0.1533 4.3280 O 0 0 0 0 0 0 0.3096 -2.2097 3.7720 C 0 0 0 0 0 0 -0.2975 -2.9123 2.7893 C 0 0 0 0 0 0 0.4214 -2.7802 5.1818 C 0 0 0 0 0 0 1.7358 -3.3087 5.6061 N 0 0 2 0 0 0 2.5079 -2.4794 6.5463 C 0 0 0 0 0 0 1.8392 -2.4196 7.8807 C 0 0 0 0 0 0 1.3648 -3.3760 8.7347 C 0 0 0 0 0 0 0.8196 -2.6829 9.8509 C 0 0 0 0 0 0 1.0007 -1.3537 9.5926 C 0 0 0 0 0 0 1.6202 -1.1768 8.3936 O 0 0 0 0 0 0 2.5315 -4.5187 4.6574 S 0 0 0 0 0 0 3.6524 -5.0403 5.4519 O 0 0 0 0 0 0 1.4865 -5.4203 4.1492 O 0 0 0 0 0 0 3.2102 -3.5963 3.2715 C 0 0 0 0 0 0 2.7985 -3.9075 1.9594 C 0 0 0 0 0 0 3.2530 -3.1262 0.8779 C 0 0 0 0 0 0 4.1236 -2.0430 1.1093 C 0 0 0 0 0 0 4.5587 -1.7525 2.4181 C 0 0 0 0 0 0 4.1042 -2.5313 3.5021 C 0 0 0 0 0 0 4.6449 -1.0626 -0.2089 Cl 0 0 0 0 0 0 1.9392 0.6520 -0.2229 H 0 0 0 0 0 0 0.8126 0.9070 -1.5537 H 0 0 0 0 0 0 0.3935 1.4706 0.0636 H 0 0 0 0 0 0 -0.3557 -1.0482 -2.2301 H 0 0 0 0 0 0 -1.4003 -3.2401 -1.7397 H 0 0 0 0 0 0 -1.4028 -4.1385 0.5788 H 0 0 0 0 0 0 -0.7045 -3.8919 2.9947 H 0 0 0 0 0 0 0.0803 -2.0169 5.8832 H 0 0 0 0 0 0 -0.2981 -3.5937 5.2824 H 0 0 0 0 0 0 3.5074 -2.8923 6.6789 H 0 0 0 0 0 0 2.6409 -1.4782 6.1380 H 0 0 0 0 0 0 1.4065 -4.4426 8.5652 H 0 0 0 0 0 0 0.3530 -3.1034 10.7299 H 0 0 0 0 0 0 0.7605 -0.4450 10.1258 H 0 0 0 0 0 0 2.1097 -4.7228 1.7917 H 0 0 0 0 0 0 2.9174 -3.3443 -0.1257 H 0 0 0 0 0 0 5.2302 -0.9241 2.5910 H 0 0 0 0 0 0 4.4232 -2.3054 4.5076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00780959 > -9.80701 > 8.36047e-05 > 1 > 15_R_22_16_14 > 15_R_22_16_14 > ZINC00780959-369 $$$$ ZINC00781498 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1928 4.5024 -0.8097 C 0 0 0 0 0 0 0.4453 3.0381 -0.9029 C 0 0 0 0 0 0 0.1676 1.9878 -0.0754 C 0 0 0 0 0 0 0.6886 0.8714 -0.7865 C 0 0 0 0 0 0 1.2307 1.2105 -1.9395 N 0 0 0 0 0 0 1.0804 2.5996 -2.0226 O 0 0 0 0 0 0 0.6646 -0.4776 -0.3793 N 0 0 0 0 0 0 0.2054 -1.0110 0.7640 C 0 0 0 0 0 0 -0.3093 -0.3687 1.6777 O 0 0 0 0 0 0 0.3335 -2.5258 0.8953 C 0 0 0 0 0 0 1.9722 -3.1555 0.4170 S 0 0 0 0 0 0 1.6865 -4.9367 0.5368 C 0 0 0 0 0 0 0.5707 -5.5283 0.8828 N 0 0 0 0 0 0 0.5022 -7.0176 0.7651 N 0 0 0 0 0 0 1.6049 -7.6630 0.6961 C 0 0 0 0 0 0 1.9195 -9.0229 0.3010 C 0 0 0 0 0 0 1.0939 -10.1557 0.1962 C 0 0 0 0 0 0 1.6751 -11.3610 -0.2557 C 0 0 0 0 0 0 3.0477 -11.4101 -0.5989 C 0 0 0 0 0 0 3.8587 -10.2566 -0.5004 C 0 0 0 0 0 0 3.2739 -9.0572 -0.0498 C 0 0 0 0 0 0 3.8785 -7.8556 0.1160 N 0 0 0 0 0 0 2.9409 -6.9772 0.8184 C 0 0 1 0 0 0 3.2092 -6.9097 1.8740 H 0 0 0 0 0 0 2.8516 -5.6430 0.2459 N 0 0 0 0 0 0 5.3131 -7.6075 0.1265 C 0 0 0 0 0 0 5.9999 -8.2118 1.3330 C 0 0 0 0 0 0 7.0177 -9.0823 1.2638 C 0 0 0 0 0 0 -0.4306 4.8380 -1.6383 H 0 0 0 0 0 0 -0.3153 4.7527 0.1213 H 0 0 0 0 0 0 1.1305 5.0568 -0.8451 H 0 0 0 0 0 0 -0.3280 2.0132 0.8838 H 0 0 0 0 0 0 1.0762 -1.1200 -1.0368 H 0 0 0 0 0 0 0.1283 -2.8207 1.9253 H 0 0 0 0 0 0 -0.4315 -2.9933 0.2746 H 0 0 0 0 0 0 0.0460 -10.0955 0.4527 H 0 0 0 0 0 0 1.0660 -12.2494 -0.3438 H 0 0 0 0 0 0 3.4801 -12.3378 -0.9444 H 0 0 0 0 0 0 4.9041 -10.2990 -0.7665 H 0 0 0 0 0 0 3.7204 -5.1804 0.0507 H 0 0 0 0 0 0 5.7537 -8.0015 -0.7906 H 0 0 0 0 0 0 5.5017 -6.5338 0.1230 H 0 0 0 0 0 0 5.6326 -7.9048 2.3019 H 0 0 0 0 0 0 7.4705 -9.4804 2.1602 H 0 0 0 0 0 0 7.4127 -9.4114 0.3137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00781498 > 23_R_22_25_15_24 > 4.13801 > 0.000136406 > 1 > 23_R_22_25_15_24 > 23_R_22_25_15_24 > ZINC00781498-370 $$$$ ZINC00781520 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.2974 -1.2872 -1.8835 C 0 0 0 0 0 0 6.5834 0.1440 -1.3754 C 0 0 0 0 0 0 5.3097 1.0259 -1.5842 C 0 0 0 0 0 0 4.3182 0.8805 -0.4663 C 0 0 0 0 0 0 4.6122 0.3235 0.7456 C 0 0 0 0 0 0 3.2445 0.2756 1.8209 S 0 0 0 0 0 0 2.3012 1.0520 0.5412 C 0 0 0 0 0 0 2.9898 1.3023 -0.5784 N 0 0 0 0 0 0 0.9422 1.4205 0.5773 N 0 0 0 0 0 0 0.0639 1.2779 1.5806 C 0 0 0 0 0 0 0.3347 0.7816 2.6708 O 0 0 0 0 0 0 -1.3589 1.7747 1.3257 C 0 0 0 0 0 0 -1.6406 2.4908 -0.3320 S 0 0 0 0 0 0 -3.3388 2.9014 -0.1662 C 0 0 0 0 0 0 -3.9892 3.4720 -1.1899 N 0 0 0 0 0 0 -3.5618 3.6886 -2.0738 H 0 0 0 0 0 0 -5.2934 3.6802 -0.7808 C 0 0 0 0 0 0 -6.4372 4.2295 -1.3866 C 0 0 0 0 0 0 -7.6372 4.2839 -0.6491 C 0 0 0 0 0 0 -7.6804 3.7932 0.6737 C 0 0 0 0 0 0 -6.5251 3.2439 1.2711 C 0 0 0 0 0 0 -5.3131 3.1785 0.5537 C 0 0 0 0 0 0 -4.0716 2.6913 0.9246 N 0 0 0 0 0 0 5.9112 -0.1907 1.1257 C 0 0 0 0 0 0 6.1385 -0.7824 2.1786 O 0 0 0 0 0 0 7.0361 0.0952 0.1215 C 0 0 0 0 0 0 7.7417 0.7235 -2.2117 C 0 0 0 0 0 0 6.0441 -1.2928 -2.9445 H 0 0 0 0 0 0 7.1637 -1.9376 -1.7546 H 0 0 0 0 0 0 5.4637 -1.7491 -1.3527 H 0 0 0 0 0 0 4.8410 0.8052 -2.5444 H 0 0 0 0 0 0 5.6007 2.0757 -1.6395 H 0 0 0 0 0 0 0.5789 1.8480 -0.2605 H 0 0 0 0 0 0 -2.0433 0.9389 1.4750 H 0 0 0 0 0 0 -1.5998 2.5213 2.0833 H 0 0 0 0 0 0 -6.4035 4.6046 -2.3983 H 0 0 0 0 0 0 -8.5294 4.7027 -1.0961 H 0 0 0 0 0 0 -8.6047 3.8381 1.2338 H 0 0 0 0 0 0 -6.5551 2.8679 2.2821 H 0 0 0 0 0 0 7.8215 -0.6484 0.2587 H 0 0 0 0 0 0 7.4691 1.0542 0.4058 H 0 0 0 0 0 0 8.0007 1.7343 -1.8936 H 0 0 0 0 0 0 8.6425 0.1146 -2.1217 H 0 0 0 0 0 0 7.4848 0.7713 -3.2709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00781520 > -34.8903 > 9.18874e-05 > 1 > ZINC00781520-371 $$$$ ZINC00781739 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0544 1.2833 3.3012 C 0 0 0 0 0 0 -0.2929 1.6606 1.9768 O 0 0 0 0 0 0 0.3309 1.0121 0.9280 C 0 0 0 0 0 0 1.3016 -0.0072 1.0953 C 0 0 0 0 0 0 1.8907 -0.6225 -0.0251 C 0 0 0 0 0 0 1.5169 -0.2292 -1.3221 C 0 0 0 0 0 0 0.5547 0.7813 -1.5015 C 0 0 0 0 0 0 -0.0384 1.4068 -0.3784 C 0 0 0 0 0 0 -1.0188 2.4303 -0.4559 N 0 0 0 0 0 0 -1.5199 3.0912 -1.5128 C 0 0 0 0 0 0 -1.1994 2.8910 -2.6820 O 0 0 0 0 0 0 -2.5756 4.1475 -1.1988 C 0 0 0 0 0 0 -2.1315 5.2220 0.2019 S 0 0 0 0 0 0 -3.6453 6.1972 0.3763 C 0 0 0 0 0 0 -4.7221 6.0489 -0.3319 N 0 0 0 0 0 0 -5.8246 6.8765 -0.1158 C 0 0 0 0 0 0 -6.9131 6.7143 -0.6628 O 0 0 0 0 0 0 -5.6468 8.0958 0.8115 C 0 0 0 0 0 0 -4.6149 7.8527 1.9270 C 0 0 2 0 0 0 -4.2245 8.8274 2.2220 H 0 0 0 0 0 0 -3.4814 7.1182 1.3966 N 0 0 0 0 0 0 -5.2266 7.2279 3.1772 C 0 0 0 0 0 0 -5.4854 5.8408 3.2606 C 0 0 0 0 0 0 -6.0537 5.2909 4.4259 C 0 0 0 0 0 0 -6.3696 6.1228 5.5165 C 0 0 0 0 0 0 -6.1201 7.5060 5.4388 C 0 0 0 0 0 0 -5.5526 8.0558 4.2728 C 0 0 0 0 0 0 -0.5211 1.8808 4.0081 H 0 0 0 0 0 0 -0.1781 0.2346 3.4912 H 0 0 0 0 0 0 1.1113 1.4627 3.5029 H 0 0 0 0 0 0 1.6133 -0.3376 2.0738 H 0 0 0 0 0 0 2.6298 -1.3989 0.1106 H 0 0 0 0 0 0 1.9663 -0.7018 -2.1836 H 0 0 0 0 0 0 0.2894 1.0545 -2.5110 H 0 0 0 0 0 0 -1.3579 2.7286 0.4472 H 0 0 0 0 0 0 -2.7434 4.7671 -2.0806 H 0 0 0 0 0 0 -3.5161 3.6395 -0.9844 H 0 0 0 0 0 0 -6.6061 8.4115 1.2241 H 0 0 0 0 0 0 -5.3027 8.9117 0.1754 H 0 0 0 0 0 0 -2.6452 7.1411 1.9613 H 0 0 0 0 0 0 -5.2610 5.1892 2.4292 H 0 0 0 0 0 0 -6.2523 4.2302 4.4797 H 0 0 0 0 0 0 -6.8084 5.7009 6.4092 H 0 0 0 0 0 0 -6.3678 8.1462 6.2732 H 0 0 0 0 0 0 -5.3717 9.1198 4.2245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00781739 > 19_S_21_22_18_20 > -25.5519 > 6.81601e-05 > 1 > 19_S_21_22_18_20 > 19_S_21_22_18_20 > ZINC00781739-372 $$$$ ZINC00781740 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0299 -1.8993 -3.4012 C 0 0 0 0 0 0 -0.9461 -1.5338 -2.0314 O 0 0 0 0 0 0 -1.2463 -2.4905 -1.0805 C 0 0 0 0 0 0 -1.6302 -3.8192 -1.3910 C 0 0 0 0 0 0 -1.9228 -4.7361 -0.3641 C 0 0 0 0 0 0 -1.8371 -4.3371 0.9814 C 0 0 0 0 0 0 -1.4571 -3.0213 1.3027 C 0 0 0 0 0 0 -1.1576 -2.0957 0.2742 C 0 0 0 0 0 0 -0.7703 -0.7483 0.4963 N 0 0 0 0 0 0 -0.5054 -0.0846 1.6339 C 0 0 0 0 0 0 -0.5769 -0.5679 2.7614 O 0 0 0 0 0 0 -0.1075 1.3800 1.4738 C 0 0 0 0 0 0 1.1145 1.6589 0.1538 S 0 0 0 0 0 0 1.2051 3.4658 0.1498 C 0 0 0 0 0 0 0.5003 4.2565 0.8987 N 0 0 0 0 0 0 0.6721 5.6389 0.8179 C 0 0 0 0 0 0 -0.0425 6.4476 1.4059 O 0 0 0 0 0 0 1.8613 6.1761 -0.0040 C 0 0 0 0 0 0 2.2265 5.2671 -1.1909 C 0 0 1 0 0 0 3.2789 5.4413 -1.4175 H 0 0 0 0 0 0 2.1346 3.8754 -0.7907 N 0 0 0 0 0 0 1.4437 5.5995 -2.4574 C 0 0 0 0 0 0 0.1206 5.1417 -2.6515 C 0 0 0 0 0 0 -0.5801 5.4660 -3.8293 C 0 0 0 0 0 0 0.0351 6.2520 -4.8218 C 0 0 0 0 0 0 1.3505 6.7164 -4.6334 C 0 0 0 0 0 0 2.0506 6.3926 -3.4548 C 0 0 0 0 0 0 -0.3340 -2.7040 -3.6426 H 0 0 0 0 0 0 -2.0423 -2.2021 -3.6722 H 0 0 0 0 0 0 -0.7671 -1.0410 -4.0193 H 0 0 0 0 0 0 -1.7090 -4.1624 -2.4107 H 0 0 0 0 0 0 -2.2150 -5.7471 -0.6088 H 0 0 0 0 0 0 -2.0633 -5.0388 1.7713 H 0 0 0 0 0 0 -1.4059 -2.7493 2.3456 H 0 0 0 0 0 0 -0.6371 -0.2246 -0.3567 H 0 0 0 0 0 0 -1.0074 1.9591 1.2655 H 0 0 0 0 0 0 0.2981 1.7516 2.4156 H 0 0 0 0 0 0 1.6731 7.1987 -0.3342 H 0 0 0 0 0 0 2.7060 6.2259 0.6836 H 0 0 0 0 0 0 2.6030 3.2168 -1.3953 H 0 0 0 0 0 0 -0.3717 4.5481 -1.8956 H 0 0 0 0 0 0 -1.5927 5.1156 -3.9676 H 0 0 0 0 0 0 -0.5039 6.5031 -5.7239 H 0 0 0 0 0 0 1.8214 7.3247 -5.3921 H 0 0 0 0 0 0 3.0575 6.7604 -3.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00781740 > 19_R_21_22_18_20 > -25.5519 > 7.12019e-05 > 1 > 19_R_21_22_18_20 > 19_R_21_22_18_20 > ZINC00781740-373 $$$$ ZINC00781768 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.6805 -2.2016 0.5520 C 0 0 0 0 0 0 -0.6820 -0.7945 0.6142 C 0 0 0 0 0 0 0.4110 -0.0536 0.1180 C 0 0 0 0 0 0 1.4980 -0.7453 -0.4680 C 0 0 0 0 0 0 1.4985 -2.1525 -0.5300 C 0 0 0 0 0 0 0.4147 -2.8945 -0.0063 C 0 0 0 0 0 0 0.3907 -4.3946 -0.0762 C 0 0 0 0 0 0 -0.6672 -5.0226 -0.1363 O 0 0 0 0 0 0 1.5725 -5.0093 0.0007 N 0 0 0 0 0 0 1.6282 -6.4078 -0.0245 N 0 0 0 0 0 0 2.8079 -7.0254 0.0601 C 0 0 0 0 0 0 3.8675 -6.4024 0.1262 O 0 0 0 0 0 0 2.7796 -8.5262 -0.0081 C 0 0 0 0 0 0 1.6904 -9.2651 0.5143 C 0 0 0 0 0 0 1.6924 -10.6737 0.4548 C 0 0 0 0 0 0 2.7827 -11.3558 -0.1161 C 0 0 0 0 0 0 3.8757 -10.6301 -0.6239 C 0 0 0 0 0 0 3.8762 -9.2219 -0.5655 C 0 0 0 0 0 0 2.7815 -12.7078 -0.1716 F 0 0 0 0 0 0 0.3301 1.3633 0.2002 N 0 0 0 0 0 0 1.3126 2.2780 0.1275 C 0 0 0 0 0 0 2.5045 2.0113 -0.0112 O 0 0 0 0 0 0 0.8759 3.7458 0.2496 C 0 0 0 0 0 0 1.2446 4.5371 -1.0238 C 0 0 0 0 0 0 0.8349 6.0156 -0.9078 C 0 0 0 0 0 0 1.4581 6.6682 0.3365 C 0 0 0 0 0 0 1.1046 5.8870 1.6120 C 0 0 0 0 0 0 1.5137 4.4088 1.4894 C 0 0 0 0 0 0 -1.5265 -2.7544 0.9367 H 0 0 0 0 0 0 -1.5325 -0.2929 1.0524 H 0 0 0 0 0 0 2.3401 -0.2157 -0.8887 H 0 0 0 0 0 0 2.3379 -2.6486 -0.9952 H 0 0 0 0 0 0 2.4892 -4.5912 0.0992 H 0 0 0 0 0 0 0.7108 -6.8222 -0.1271 H 0 0 0 0 0 0 0.8498 -8.7650 0.9731 H 0 0 0 0 0 0 0.8610 -11.2376 0.8516 H 0 0 0 0 0 0 4.7143 -11.1574 -1.0544 H 0 0 0 0 0 0 4.7240 -8.6722 -0.9510 H 0 0 0 0 0 0 -0.5859 1.7369 0.3858 H 0 0 0 0 0 0 -0.2081 3.7797 0.3666 H 0 0 0 0 0 0 2.3199 4.4728 -1.2017 H 0 0 0 0 0 0 0.7660 4.0895 -1.8959 H 0 0 0 0 0 0 -0.2519 6.0940 -0.8584 H 0 0 0 0 0 0 1.1420 6.5570 -1.8035 H 0 0 0 0 0 0 1.1198 7.7013 0.4254 H 0 0 0 0 0 0 2.5425 6.7088 0.2224 H 0 0 0 0 0 0 0.0328 5.9583 1.8013 H 0 0 0 0 0 0 1.5998 6.3387 2.4726 H 0 0 0 0 0 0 1.2257 3.8706 2.3934 H 0 0 0 0 0 0 2.6016 4.3386 1.4286 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00781768 > 0.088415 > 6.59594e-05 > 1 > ZINC00781768-374 $$$$ ZINC00783982 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0196 3.6428 -2.0660 C 0 0 0 0 0 0 0.8812 2.8945 -1.6639 O 0 0 0 0 0 0 1.0844 1.6779 -1.0523 C 0 0 0 0 0 0 -0.0649 0.9924 -0.6060 C 0 0 0 0 0 0 0.0441 -0.2600 0.0301 C 0 0 0 0 0 0 1.3140 -0.8356 0.2174 C 0 0 0 0 0 0 2.4723 -0.1648 -0.2176 C 0 0 0 0 0 0 2.3597 1.0891 -0.8518 C 0 0 0 0 0 0 1.4568 -2.4376 1.0085 S 0 0 0 0 0 0 2.8215 -2.5751 1.5379 O 0 0 0 0 0 0 0.2853 -2.6351 1.8744 O 0 0 0 0 0 0 1.3057 -3.5304 -0.3278 N 0 0 0 0 0 0 -0.0355 -3.7306 -0.9125 C 0 0 0 0 0 0 -0.1007 -5.0077 -1.7655 C 0 0 0 0 0 0 1.0080 -5.0284 -2.8286 C 0 0 0 0 0 0 2.3581 -4.9357 -2.1013 C 0 0 0 0 0 0 2.4509 -3.6585 -1.2509 C 0 0 0 0 0 0 0.9288 -6.2987 -3.6837 C 0 0 0 0 0 0 1.0383 -7.3964 -3.1439 O 0 0 0 0 0 0 0.7245 -6.1142 -5.0001 N 0 0 0 0 0 0 0.6131 -7.0803 -6.0375 C 0 0 0 0 0 0 0.0184 -6.6625 -7.2481 C 0 0 0 0 0 0 -0.1110 -7.5578 -8.3278 C 0 0 0 0 0 0 0.3608 -8.8779 -8.2102 C 0 0 0 0 0 0 0.9658 -9.3010 -7.0129 C 0 0 0 0 0 0 1.0965 -8.4080 -5.9315 C 0 0 0 0 0 0 0.2028 -9.9716 -9.5338 Cl 0 0 0 0 0 0 2.5984 3.1123 -2.8231 H 0 0 0 0 0 0 1.6934 4.5867 -2.5029 H 0 0 0 0 0 0 2.6629 3.8782 -1.2170 H 0 0 0 0 0 0 -1.0390 1.4373 -0.7499 H 0 0 0 0 0 0 -0.8357 -0.7817 0.3780 H 0 0 0 0 0 0 3.4406 -0.6169 -0.0584 H 0 0 0 0 0 0 3.2663 1.5787 -1.1728 H 0 0 0 0 0 0 -0.7748 -3.7958 -0.1125 H 0 0 0 0 0 0 -0.2971 -2.8574 -1.5108 H 0 0 0 0 0 0 -1.0813 -5.0850 -2.2370 H 0 0 0 0 0 0 -0.0094 -5.8794 -1.1139 H 0 0 0 0 0 0 0.8953 -4.1554 -3.4724 H 0 0 0 0 0 0 3.1790 -4.9598 -2.8192 H 0 0 0 0 0 0 2.4951 -5.8064 -1.4564 H 0 0 0 0 0 0 2.4935 -2.7757 -1.8895 H 0 0 0 0 0 0 3.3793 -3.6761 -0.6778 H 0 0 0 0 0 0 0.5850 -5.1581 -5.2822 H 0 0 0 0 0 0 -0.3519 -5.6542 -7.3609 H 0 0 0 0 0 0 -0.5726 -7.2344 -9.2492 H 0 0 0 0 0 0 1.3330 -10.3128 -6.9235 H 0 0 0 0 0 0 1.5780 -8.7657 -5.0336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00783982 > -4.84923 > 7.60119e-05 > 1 > ZINC00783982-375 $$$$ ZINC00784009 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1585 5.5143 5.5069 C 0 0 0 0 0 0 4.1376 4.1472 5.8907 O 0 0 0 0 0 0 4.7056 3.2254 5.0402 C 0 0 0 0 0 0 4.5777 1.8675 5.3994 C 0 0 0 0 0 0 5.1209 0.8528 4.5872 C 0 0 0 0 0 0 5.7958 1.1982 3.4018 C 0 0 0 0 0 0 5.9513 2.5485 3.0381 C 0 0 0 0 0 0 5.4033 3.5611 3.8512 C 0 0 0 0 0 0 6.4692 -0.0905 2.3532 S 0 0 0 0 0 0 6.6475 -1.3042 3.1639 O 0 0 0 0 0 0 7.5917 0.4706 1.5870 O 0 0 0 0 0 0 5.1847 -0.4099 1.2286 N 0 0 0 0 0 0 4.9610 0.5027 0.0909 C 0 0 0 0 0 0 3.7659 1.4378 0.3436 C 0 0 0 0 0 0 2.4986 0.6489 0.7188 C 0 0 0 0 0 0 2.8053 -0.2358 1.9401 C 0 0 0 0 0 0 4.0005 -1.1680 1.6746 C 0 0 0 0 0 0 1.3363 1.6020 1.0199 C 0 0 0 0 0 0 1.4662 2.4469 1.9021 O 0 0 0 0 0 0 0.2350 1.4452 0.2683 N 0 0 0 0 0 0 -0.9965 2.1584 0.2844 C 0 0 0 0 0 0 -1.3803 3.0601 1.3082 C 0 0 0 0 0 0 -2.6251 3.7165 1.2486 C 0 0 0 0 0 0 -3.5008 3.4778 0.1733 C 0 0 0 0 0 0 -3.1311 2.5769 -0.8426 C 0 0 0 0 0 0 -1.8876 1.9184 -0.7871 C 0 0 0 0 0 0 -1.4640 0.8111 -2.0467 Cl 0 0 0 0 0 0 3.6302 6.1057 6.2546 H 0 0 0 0 0 0 5.1787 5.8953 5.4465 H 0 0 0 0 0 0 3.6567 5.6680 4.5504 H 0 0 0 0 0 0 4.0532 1.6049 6.3066 H 0 0 0 0 0 0 5.0193 -0.1869 4.8619 H 0 0 0 0 0 0 6.4834 2.7968 2.1315 H 0 0 0 0 0 0 5.5324 4.5865 3.5413 H 0 0 0 0 0 0 4.7814 -0.0975 -0.8016 H 0 0 0 0 0 0 5.8625 1.0820 -0.1124 H 0 0 0 0 0 0 3.5812 2.0396 -0.5473 H 0 0 0 0 0 0 4.0123 2.1462 1.1347 H 0 0 0 0 0 0 2.2299 0.0047 -0.1195 H 0 0 0 0 0 0 3.0081 0.3885 2.8109 H 0 0 0 0 0 0 1.9298 -0.8329 2.1989 H 0 0 0 0 0 0 3.7441 -1.8942 0.9026 H 0 0 0 0 0 0 4.2387 -1.7475 2.5676 H 0 0 0 0 0 0 0.2924 0.7442 -0.4552 H 0 0 0 0 0 0 -0.7431 3.2639 2.1551 H 0 0 0 0 0 0 -2.9070 4.4038 2.0337 H 0 0 0 0 0 0 -4.4556 3.9822 0.1296 H 0 0 0 0 0 0 -3.8024 2.3881 -1.6674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 M END > ZINC00784009 > -8.99099 > 7.72254e-05 > 1 > ZINC00784009-376 $$$$ ZINC00784131 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.5894 0.4059 4.9147 C 0 0 0 0 0 0 2.8500 -0.9219 4.4820 O 0 0 0 0 0 0 2.2520 -1.3647 3.3206 C 0 0 0 0 0 0 1.4115 -0.5619 2.5146 C 0 0 0 0 0 0 0.8380 -1.0820 1.3377 C 0 0 0 0 0 0 1.0874 -2.4144 0.9286 C 0 0 0 0 0 0 1.9282 -3.2138 1.7427 C 0 0 0 0 0 0 2.5016 -2.6952 2.9196 C 0 0 0 0 0 0 3.5248 -3.7134 3.8673 Cl 0 0 0 0 0 0 0.5200 -2.8664 -0.2464 O 0 0 0 0 0 0 0.7081 -4.2248 -0.6159 C 0 0 0 0 0 0 -0.1979 0.0159 0.3583 S 0 0 0 0 0 0 -1.4885 -0.6301 0.0825 O 0 0 0 0 0 0 -0.1344 1.3795 0.9068 O 0 0 0 0 0 0 0.6039 0.0875 -1.1647 N 0 0 0 0 0 0 1.9186 0.2253 -1.4048 C 0 0 0 0 0 0 2.7334 1.0455 -0.5947 C 0 0 0 0 0 0 4.1117 1.1603 -0.8576 C 0 0 0 0 0 0 4.6898 0.4598 -1.9370 C 0 0 0 0 0 0 3.8746 -0.3543 -2.7511 C 0 0 0 0 0 0 2.4957 -0.4668 -2.4891 C 0 0 0 0 0 0 6.1779 0.5819 -2.2246 C 0 0 0 0 0 0 6.4716 1.1894 -3.5857 C 0 0 0 0 0 0 7.1507 0.4552 -4.5765 C 0 0 0 0 0 0 7.3935 1.0658 -5.8197 C 0 0 0 0 0 0 7.0067 2.3217 -6.1116 N 0 0 0 0 0 0 6.3549 3.0214 -5.1634 C 0 0 0 0 0 0 6.0677 2.5029 -3.8890 C 0 0 0 0 0 0 3.1233 0.5910 5.8467 H 0 0 0 0 0 0 2.9369 1.1392 4.1856 H 0 0 0 0 0 0 1.5271 0.5623 5.1078 H 0 0 0 0 0 0 1.1893 0.4612 2.7743 H 0 0 0 0 0 0 2.1604 -4.2353 1.4857 H 0 0 0 0 0 0 0.1615 -4.4243 -1.5376 H 0 0 0 0 0 0 1.7598 -4.4452 -0.8033 H 0 0 0 0 0 0 0.3245 -4.9040 0.1468 H 0 0 0 0 0 0 0.0837 -0.4187 -1.8622 H 0 0 0 0 0 0 2.3090 1.6039 0.2271 H 0 0 0 0 0 0 4.7181 1.7963 -0.2291 H 0 0 0 0 0 0 4.3043 -0.8886 -3.5866 H 0 0 0 0 0 0 1.8896 -1.0952 -3.1255 H 0 0 0 0 0 0 6.6600 1.1936 -1.4613 H 0 0 0 0 0 0 6.6290 -0.4083 -2.1525 H 0 0 0 0 0 0 7.4831 -0.5569 -4.3998 H 0 0 0 0 0 0 7.9122 0.5299 -6.6008 H 0 0 0 0 0 0 6.0536 4.0243 -5.4277 H 0 0 0 0 0 0 5.5350 3.1032 -3.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00784131 > -18.1292 > 5.68608e-05 > 1 > ZINC00784131-377 $$$$ ZINC00784860 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.8666 -4.2023 -2.0270 C 0 0 0 0 0 0 -6.6416 -3.1966 -1.0492 O 0 0 0 0 0 0 -7.7305 -2.7029 -0.3568 C 0 0 0 0 0 0 -9.0616 -3.1455 -0.5590 C 0 0 0 0 0 0 -10.1172 -2.5938 0.1910 C 0 0 0 0 0 0 -9.8572 -1.5994 1.1500 C 0 0 0 0 0 0 -8.5404 -1.1513 1.3596 C 0 0 0 0 0 0 -7.4747 -1.6976 0.6037 C 0 0 0 0 0 0 -6.1140 -1.3175 0.7454 N 0 0 0 0 0 0 -5.5516 -0.3046 1.4257 C 0 0 0 0 0 0 -6.1712 0.4981 2.1179 O 0 0 0 0 0 0 -4.0322 -0.1813 1.3275 C 0 0 0 0 0 0 -3.3476 -0.7555 -0.2592 S 0 0 0 0 0 0 -1.5483 -0.6169 0.0466 C 0 0 0 0 0 0 -1.0636 -0.1562 1.1614 N 0 0 0 0 0 0 0.3199 -0.1166 1.3527 C 0 0 0 0 0 0 0.8349 0.4021 2.5582 C 0 0 0 0 0 0 2.2258 0.4444 2.7762 C 0 0 0 0 0 0 3.1097 -0.0332 1.7895 C 0 0 0 0 0 0 2.6008 -0.5525 0.5833 C 0 0 0 0 0 0 1.2062 -0.5937 0.3651 C 0 0 0 0 0 0 0.6272 -1.1345 -0.9083 C 0 0 0 0 0 0 1.3758 -1.5889 -1.7785 O 0 0 0 0 0 0 -0.7280 -1.0772 -1.0294 N 0 0 0 0 0 0 -1.3337 -1.5177 -2.3093 C 0 0 0 0 0 0 -1.6801 -2.9974 -2.2972 C 0 0 0 0 0 0 -2.9024 -3.4944 -2.5407 C 0 0 0 0 0 0 -11.1553 -0.9339 2.0698 Cl 0 0 0 0 0 0 -5.9163 -4.4827 -2.4810 H 0 0 0 0 0 0 -7.2964 -5.1014 -1.5833 H 0 0 0 0 0 0 -7.5189 -3.8444 -2.8247 H 0 0 0 0 0 0 -9.3026 -3.9083 -1.2829 H 0 0 0 0 0 0 -11.1302 -2.9344 0.0340 H 0 0 0 0 0 0 -8.3778 -0.3917 2.1083 H 0 0 0 0 0 0 -5.4811 -1.8706 0.1845 H 0 0 0 0 0 0 -3.5923 -0.7569 2.1423 H 0 0 0 0 0 0 -3.7470 0.8601 1.4814 H 0 0 0 0 0 0 0.1632 0.7693 3.3210 H 0 0 0 0 0 0 2.6141 0.8434 3.7020 H 0 0 0 0 0 0 4.1769 -0.0010 1.9565 H 0 0 0 0 0 0 3.2795 -0.9181 -0.1748 H 0 0 0 0 0 0 -2.1896 -0.9119 -2.6051 H 0 0 0 0 0 0 -0.6386 -1.3627 -3.1369 H 0 0 0 0 0 0 -0.8652 -3.6763 -2.0830 H 0 0 0 0 0 0 -3.0817 -4.5597 -2.5217 H 0 0 0 0 0 0 -3.7399 -2.8485 -2.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00784860 > -1.23459 > 0.000107734 > 1 > ZINC00784860-378 $$$$ ZINC00784944 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.6703 4.0658 6.8688 C 0 0 0 0 0 0 -4.2318 3.1439 5.8983 C 0 0 0 0 0 0 -4.0595 1.7818 6.2281 C 0 0 0 0 0 0 -4.3509 1.3515 7.5468 C 0 0 0 0 0 0 -4.7901 2.2742 8.5159 C 0 0 0 0 0 0 -4.9478 3.6307 8.1785 C 0 0 0 0 0 0 -5.0670 1.8577 9.7737 F 0 0 0 0 0 0 -3.6276 0.9134 5.1875 N 0 0 0 0 0 0 -3.1127 -0.3269 5.2559 C 0 0 0 0 0 0 -2.9177 -0.9421 6.3003 O 0 0 0 0 0 0 -2.7492 -0.9869 3.9261 C 0 0 0 0 0 0 -2.6099 0.1715 2.5193 S 0 0 0 0 0 0 -2.0784 -0.9581 1.2689 C 0 0 0 0 0 0 -2.1461 -2.2820 1.4099 N 0 0 0 0 0 0 -1.6445 -2.8081 0.2483 N 0 0 0 0 0 0 -1.3058 -1.7646 -0.5103 C 0 0 0 0 0 0 -1.5701 -0.5703 0.0738 N 0 0 0 0 0 0 -1.3479 0.7681 -0.4846 C 0 0 0 0 0 0 -2.6534 1.5736 -0.6613 C 0 0 0 0 0 0 -2.3759 2.9338 -1.3220 C 0 0 0 0 0 0 -1.3233 3.7321 -0.5349 C 0 0 0 0 0 0 -0.0212 2.9308 -0.3712 C 0 0 0 0 0 0 -0.2829 1.5698 0.2942 C 0 0 0 0 0 0 -0.7104 -1.9512 -1.8258 C 0 0 0 0 0 0 0.6031 -1.5255 -2.0985 C 0 0 0 0 0 0 1.1273 -1.7257 -3.3884 C 0 0 0 0 0 0 0.3188 -2.3546 -4.3515 C 0 0 0 0 0 0 -0.9360 -2.7722 -4.0968 N 0 0 0 0 0 0 -1.4315 -2.5853 -2.8550 C 0 0 0 0 0 0 -4.7946 5.1071 6.6098 H 0 0 0 0 0 0 -4.0235 3.4963 4.8981 H 0 0 0 0 0 0 -4.2538 0.3183 7.8430 H 0 0 0 0 0 0 -5.2852 4.3317 8.9276 H 0 0 0 0 0 0 -3.6497 1.2872 4.2497 H 0 0 0 0 0 0 -3.5041 -1.7417 3.7034 H 0 0 0 0 0 0 -1.8009 -1.5112 4.0522 H 0 0 0 0 0 0 -0.9537 0.6341 -1.4912 H 0 0 0 0 0 0 -3.3624 1.0096 -1.2693 H 0 0 0 0 0 0 -3.1413 1.7464 0.2966 H 0 0 0 0 0 0 -2.0305 2.7820 -2.3457 H 0 0 0 0 0 0 -3.3009 3.5075 -1.3933 H 0 0 0 0 0 0 -1.7197 3.9928 0.4477 H 0 0 0 0 0 0 -1.1174 4.6758 -1.0421 H 0 0 0 0 0 0 0.6946 3.5022 0.2213 H 0 0 0 0 0 0 0.4406 2.7801 -1.3480 H 0 0 0 0 0 0 -0.5994 1.7379 1.3230 H 0 0 0 0 0 0 0.6483 1.0045 0.3491 H 0 0 0 0 0 0 1.1974 -1.0490 -1.3324 H 0 0 0 0 0 0 2.1302 -1.4111 -3.6370 H 0 0 0 0 0 0 0.6887 -2.5249 -5.3519 H 0 0 0 0 0 0 -2.4393 -2.9357 -2.6858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 M END > ZINC00784944 > -4.91931 > 0.000103601 > 1 > ZINC00784944-379 $$$$ ZINC00785018 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.7900 -2.2373 -0.2295 C 0 0 0 0 0 0 1.0386 -0.7546 -0.0459 C 0 0 0 0 0 0 2.2091 -0.3067 0.5983 C 0 0 0 0 0 0 2.4396 1.0717 0.7703 C 0 0 0 0 0 0 1.5053 2.0192 0.2954 C 0 0 0 0 0 0 0.3295 1.5641 -0.3383 C 0 0 0 0 0 0 0.0978 0.1858 -0.5111 C 0 0 0 0 0 0 1.6801 3.3458 0.4611 N 0 0 0 0 0 0 2.7521 4.2045 0.3991 C 0 0 0 0 0 0 2.4097 5.4729 0.5138 N 0 0 0 0 0 0 3.4610 6.2834 0.4351 C 0 0 0 0 0 0 4.7362 5.9448 0.2752 N 0 0 0 0 0 0 4.8834 4.6422 0.1839 C 0 0 0 0 0 0 3.9665 3.7012 0.2311 N 0 0 0 0 0 0 6.1614 4.2142 0.0207 N 0 0 0 0 0 0 3.1681 7.7651 0.5080 C 0 0 0 0 0 0 2.7875 8.3919 -1.1541 S 0 0 0 0 0 0 2.9374 10.1080 -0.8234 C 0 0 0 0 0 0 3.5148 10.9472 -1.6879 N 0 0 0 0 0 0 3.4825 12.2426 -1.1853 C 0 0 0 0 0 0 3.9978 13.4004 -1.8060 C 0 0 0 0 0 0 3.9051 14.6647 -1.1913 C 0 0 0 0 0 0 3.2887 14.7918 0.0682 C 0 0 0 0 0 0 2.7645 13.6557 0.7132 C 0 0 0 0 0 0 2.8631 12.3975 0.0899 C 0 0 0 0 0 0 2.2991 10.8317 0.6624 S 0 0 0 0 0 0 0.2538 -2.6381 0.6310 H 0 0 0 0 0 0 0.1955 -2.4252 -1.1240 H 0 0 0 0 0 0 1.7305 -2.7795 -0.3318 H 0 0 0 0 0 0 2.9369 -1.0152 0.9657 H 0 0 0 0 0 0 3.3406 1.3934 1.2718 H 0 0 0 0 0 0 -0.4040 2.2671 -0.7050 H 0 0 0 0 0 0 -0.8057 -0.1442 -1.0026 H 0 0 0 0 0 0 0.8244 3.8729 0.4729 H 0 0 0 0 0 0 6.2651 3.2720 -0.3164 H 0 0 0 0 0 0 6.8189 4.9074 -0.2934 H 0 0 0 0 0 0 2.3288 7.9460 1.1798 H 0 0 0 0 0 0 4.0348 8.2898 0.9121 H 0 0 0 0 0 0 4.4695 13.3005 -2.7716 H 0 0 0 0 0 0 4.3074 15.5371 -1.6875 H 0 0 0 0 0 0 3.2181 15.7644 0.5378 H 0 0 0 0 0 0 2.2882 13.7440 1.6789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC00785018 > -218.778 > 8.08407e-05 > 1 > ZINC00785018-380 $$$$ ZINC00786476 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9470 1.8543 -1.7659 C 0 0 0 0 0 0 2.0056 2.4693 -0.7437 C 0 0 0 0 0 0 0.7656 1.8408 -0.5027 C 0 0 0 0 0 0 -0.1260 2.3630 0.4529 C 0 0 0 0 0 0 0.2192 3.5180 1.1763 C 0 0 0 0 0 0 1.4505 4.1541 0.9376 C 0 0 0 0 0 0 2.3488 3.6438 -0.0254 C 0 0 0 0 0 0 3.5209 4.2827 -0.2323 N 0 0 0 0 0 0 4.5493 4.2970 0.8059 C 0 0 0 0 0 0 4.5655 3.0951 1.7405 C 0 0 0 0 0 0 4.0165 3.1905 3.0362 C 0 0 0 0 0 0 4.0117 2.0687 3.8883 C 0 0 0 0 0 0 4.5501 0.8364 3.4501 C 0 0 0 0 0 0 5.1183 0.7533 2.1611 C 0 0 0 0 0 0 5.1218 1.8743 1.3084 C 0 0 0 0 0 0 4.5601 -0.3670 4.3458 C 0 0 0 0 0 0 5.4426 -1.2150 4.2930 O 0 0 0 0 0 0 3.5150 -0.5033 5.1514 N 0 0 0 0 0 0 3.8174 5.3413 -1.5786 S 0 0 0 0 0 0 4.5092 6.5102 -1.0138 O 0 0 0 0 0 0 4.4489 4.5082 -2.6127 O 0 0 0 0 0 0 2.1778 5.8371 -2.1098 C 0 0 0 0 0 0 1.5586 5.1799 -3.1911 C 0 0 0 0 0 0 0.2573 5.5551 -3.5818 C 0 0 0 0 0 0 -0.4161 6.5838 -2.8914 C 0 0 0 0 0 0 0.2091 7.2414 -1.8121 C 0 0 0 0 0 0 1.5105 6.8683 -1.4199 C 0 0 0 0 0 0 -0.8659 4.1565 2.3549 Cl 0 0 0 0 0 0 2.7902 2.3029 -2.7459 H 0 0 0 0 0 0 3.9907 2.0008 -1.4895 H 0 0 0 0 0 0 2.7818 0.7805 -1.8526 H 0 0 0 0 0 0 0.4951 0.9476 -1.0469 H 0 0 0 0 0 0 -1.0724 1.8753 0.6357 H 0 0 0 0 0 0 1.7017 5.0425 1.4972 H 0 0 0 0 0 0 5.5262 4.3631 0.3235 H 0 0 0 0 0 0 4.4449 5.2142 1.3867 H 0 0 0 0 0 0 3.5944 4.1238 3.3797 H 0 0 0 0 0 0 3.6019 2.1667 4.8826 H 0 0 0 0 0 0 5.5503 -0.1791 1.8245 H 0 0 0 0 0 0 5.5511 1.7945 0.3201 H 0 0 0 0 0 0 2.7716 0.1729 5.1199 H 0 0 0 0 0 0 3.4785 -1.3181 5.7408 H 0 0 0 0 0 0 2.0844 4.3927 -3.7110 H 0 0 0 0 0 0 -0.2235 5.0540 -4.4098 H 0 0 0 0 0 0 -1.4142 6.8706 -3.1917 H 0 0 0 0 0 0 -0.3088 8.0306 -1.2858 H 0 0 0 0 0 0 2.0018 7.3613 -0.5935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00786476 > -22.8774 > 0.000127355 > 1 > ZINC00786476-381 $$$$ ZINC00786932 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0598 1.4089 2.2421 C 0 0 0 0 0 0 0.1859 0.6903 0.8913 C 0 0 0 0 0 0 0.0576 1.6069 -0.2352 N 0 0 0 0 0 0 -1.0280 1.9114 -0.9780 C 0 0 0 0 0 0 -0.7936 2.8080 -1.9359 N 0 0 0 0 0 0 0.5449 3.1086 -1.8328 N 0 0 0 0 0 0 1.0021 2.3766 -0.8139 C 0 0 0 0 0 0 2.6743 2.3892 -0.2492 S 0 0 0 0 0 0 3.3183 3.7546 -1.2803 C 0 0 0 0 0 0 4.7853 4.1076 -1.0326 C 0 0 0 0 0 0 5.2454 5.1269 -1.5399 O 0 0 0 0 0 0 5.4831 3.2618 -0.2540 N 0 0 0 0 0 0 6.8416 3.3084 0.1605 C 0 0 0 0 0 0 7.2156 2.4711 1.2341 C 0 0 0 0 0 0 8.5467 2.4500 1.6944 C 0 0 0 0 0 0 9.5178 3.2611 1.0805 C 0 0 0 0 0 0 9.1584 4.0912 0.0038 C 0 0 0 0 0 0 7.8281 4.1149 -0.4590 C 0 0 0 0 0 0 10.7963 3.2388 1.5232 F 0 0 0 0 0 0 -2.3802 1.3249 -0.7227 C 0 0 0 0 0 0 -3.0281 1.9042 0.4441 N 0 0 0 0 0 0 -4.1685 1.5061 1.0341 C 0 0 0 0 0 0 -4.8751 0.3641 0.5994 C 0 0 0 0 0 0 -6.0657 -0.0250 1.2436 C 0 0 0 0 0 0 -6.5689 0.7237 2.3357 C 0 0 0 0 0 0 -5.8570 1.8613 2.7621 C 0 0 0 0 0 0 -4.6676 2.2522 2.1190 C 0 0 0 0 0 0 -7.7220 0.4162 3.0231 O 0 0 0 0 0 0 -8.4705 -0.7157 2.6046 C 0 0 0 0 0 0 0.8255 2.1765 2.3586 H 0 0 0 0 0 0 -0.9140 1.8873 2.3490 H 0 0 0 0 0 0 0.1706 0.7044 3.0668 H 0 0 0 0 0 0 -0.5718 -0.0887 0.8122 H 0 0 0 0 0 0 1.1488 0.1830 0.8227 H 0 0 0 0 0 0 3.2047 3.4971 -2.3339 H 0 0 0 0 0 0 2.7187 4.6487 -1.1044 H 0 0 0 0 0 0 4.9221 2.5114 0.1229 H 0 0 0 0 0 0 6.4849 1.8409 1.7195 H 0 0 0 0 0 0 8.8284 1.8124 2.5189 H 0 0 0 0 0 0 9.9069 4.7094 -0.4690 H 0 0 0 0 0 0 7.5935 4.7562 -1.2950 H 0 0 0 0 0 0 -3.0058 1.4987 -1.5997 H 0 0 0 0 0 0 -2.2853 0.2448 -0.6126 H 0 0 0 0 0 0 -2.6569 2.8052 0.7138 H 0 0 0 0 0 0 -4.5223 -0.2275 -0.2312 H 0 0 0 0 0 0 -6.5747 -0.9031 0.8786 H 0 0 0 0 0 0 -6.2307 2.4408 3.5933 H 0 0 0 0 0 0 -4.1465 3.1298 2.4719 H 0 0 0 0 0 0 -9.3509 -0.8189 3.2387 H 0 0 0 0 0 0 -8.8165 -0.6068 1.5759 H 0 0 0 0 0 0 -7.8891 -1.6341 2.6962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00786932 > -11.7603 > 8.52928e-05 > 1 > ZINC00786932-382 $$$$ ZINC00787017 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.7704 2.4679 -1.5756 C 0 0 0 0 0 0 2.6067 2.7441 -0.1567 N 0 0 0 0 0 0 3.4025 3.4496 0.6789 C 0 0 0 0 0 0 2.9470 3.4621 1.9358 N 0 0 0 0 0 0 1.7740 2.7454 1.9242 N 0 0 0 0 0 0 1.6153 2.3452 0.6633 C 0 0 0 0 0 0 0.2549 1.3850 0.0815 S 0 0 0 0 0 0 -0.6823 1.2220 1.6426 C 0 0 0 0 0 0 -1.9807 0.4214 1.5308 C 0 0 0 0 0 0 -2.6965 0.3093 2.5218 O 0 0 0 0 0 0 -2.2533 -0.1143 0.3298 N 0 0 0 0 0 0 -3.3540 -0.8969 -0.1148 C 0 0 0 0 0 0 -4.4088 -1.3403 0.7212 C 0 0 0 0 0 0 -5.4583 -2.1159 0.1905 C 0 0 0 0 0 0 -5.4663 -2.4579 -1.1746 C 0 0 0 0 0 0 -4.4206 -2.0233 -2.0102 C 0 0 0 0 0 0 -3.3699 -1.2479 -1.4837 C 0 0 0 0 0 0 -1.9658 -0.6756 -2.6405 Br 0 0 0 0 0 0 4.6372 4.1318 0.2977 C 0 0 0 0 0 0 5.8115 3.9300 1.0540 C 0 0 0 0 0 0 7.0094 4.5772 0.6931 C 0 0 0 0 0 0 7.0393 5.4345 -0.4225 C 0 0 0 0 0 0 5.8690 5.6479 -1.1777 C 0 0 0 0 0 0 4.6714 4.9988 -0.8169 C 0 0 0 0 0 0 8.2045 6.0545 -0.7609 O 0 0 0 0 0 0 2.2070 3.1968 -2.1580 H 0 0 0 0 0 0 3.8230 2.5161 -1.8545 H 0 0 0 0 0 0 2.4064 1.4672 -1.8095 H 0 0 0 0 0 0 -0.0517 0.7427 2.3924 H 0 0 0 0 0 0 -0.9269 2.2157 2.0197 H 0 0 0 0 0 0 -1.5613 0.0921 -0.3796 H 0 0 0 0 0 0 -4.4395 -1.1030 1.7734 H 0 0 0 0 0 0 -6.2584 -2.4485 0.8366 H 0 0 0 0 0 0 -6.2723 -3.0531 -1.5795 H 0 0 0 0 0 0 -4.4210 -2.2837 -3.0582 H 0 0 0 0 0 0 5.7912 3.2777 1.9156 H 0 0 0 0 0 0 7.9056 4.4183 1.2756 H 0 0 0 0 0 0 5.8769 6.3085 -2.0321 H 0 0 0 0 0 0 3.7749 5.1747 -1.3927 H 0 0 0 0 0 0 8.1309 6.6404 -1.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00787017 > -11.7521 > 8.08472e-05 > 1 > ZINC00787017-383 $$$$ ZINC00787026 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2686 1.5236 -1.5755 C 0 0 0 0 0 0 0.8592 1.8138 -1.0940 C 0 0 0 0 0 0 -0.0996 2.3221 -1.9939 C 0 0 0 0 0 0 -1.4097 2.5949 -1.5568 C 0 0 0 0 0 0 -1.7796 2.3717 -0.2139 C 0 0 0 0 0 0 -0.8167 1.8517 0.6850 C 0 0 0 0 0 0 0.4947 1.5767 0.2503 C 0 0 0 0 0 0 1.6409 0.9430 1.3776 Cl 0 0 0 0 0 0 -3.1260 2.6591 0.1439 N 0 0 0 0 0 0 -3.6819 2.8196 1.3577 C 0 0 0 0 0 0 -3.0681 2.7443 2.4182 O 0 0 0 0 0 0 -5.1797 3.1264 1.3897 C 0 0 0 0 0 0 -5.9375 3.4308 -0.2465 S 0 0 0 0 0 0 -7.5959 3.7499 0.2668 C 0 0 0 0 0 0 -8.0249 3.6732 1.5257 N 0 0 0 0 0 0 -9.3621 3.9874 1.4770 N 0 0 0 0 0 0 -9.6427 4.2190 0.1907 C 0 0 0 0 0 0 -8.5587 4.0977 -0.6090 N 0 0 0 0 0 0 -8.4440 4.2984 -2.0451 C 0 0 0 0 0 0 -10.9888 4.5712 -0.2553 C 0 0 0 0 0 0 -11.6974 5.6003 0.4005 C 0 0 0 0 0 0 -12.9932 5.9533 -0.0242 C 0 0 0 0 0 0 -13.5908 5.2755 -1.1030 C 0 0 0 0 0 0 -12.8932 4.2408 -1.7575 C 0 0 0 0 0 0 -11.5962 3.8896 -1.3332 C 0 0 0 0 0 0 -14.8449 5.6266 -1.5037 O 0 0 0 0 0 0 2.9905 2.1130 -1.0091 H 0 0 0 0 0 0 2.5055 0.4681 -1.4385 H 0 0 0 0 0 0 2.3904 1.7637 -2.6317 H 0 0 0 0 0 0 0.1647 2.5057 -3.0251 H 0 0 0 0 0 0 -2.1266 2.9844 -2.2652 H 0 0 0 0 0 0 -1.0591 1.6462 1.7164 H 0 0 0 0 0 0 -3.7707 2.8183 -0.6167 H 0 0 0 0 0 0 -5.6858 2.2895 1.8722 H 0 0 0 0 0 0 -5.3340 4.0003 2.0241 H 0 0 0 0 0 0 -8.5426 3.3415 -2.5576 H 0 0 0 0 0 0 -9.2183 4.9798 -2.3976 H 0 0 0 0 0 0 -7.4756 4.7358 -2.2885 H 0 0 0 0 0 0 -11.2450 6.1186 1.2342 H 0 0 0 0 0 0 -13.5308 6.7426 0.4816 H 0 0 0 0 0 0 -13.3434 3.7084 -2.5823 H 0 0 0 0 0 0 -11.0706 3.0884 -1.8312 H 0 0 0 0 0 0 -15.1899 5.0969 -2.2053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00787026 > -5.21825 > 9.00579e-05 > 1 > ZINC00787026-384 $$$$ ZINC00787033 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3773 5.3185 2.3656 C 0 0 0 0 0 0 3.0374 6.2957 1.3969 C 0 0 0 0 0 0 3.1533 5.9649 0.0203 C 0 0 0 0 0 0 3.7637 6.8834 -0.8675 C 0 0 0 0 0 0 4.2653 8.1086 -0.3950 C 0 0 0 0 0 0 4.1493 8.4356 0.9665 C 0 0 0 0 0 0 3.5349 7.5407 1.8613 C 0 0 0 0 0 0 3.3982 8.0129 3.5190 Cl 0 0 0 0 0 0 2.5995 4.7327 -0.4287 N 0 0 0 0 0 0 2.8941 3.9969 -1.5144 C 0 0 0 0 0 0 3.7355 4.3026 -2.3551 O 0 0 0 0 0 0 2.1141 2.6929 -1.6821 C 0 0 0 0 0 0 1.2321 2.1354 -0.1804 S 0 0 0 0 0 0 0.5478 0.6316 -0.8005 C 0 0 0 0 0 0 0.5986 0.2489 -2.0754 N 0 0 0 0 0 0 -0.0546 -0.9596 -2.1214 N 0 0 0 0 0 0 -0.4615 -1.2097 -0.8727 C 0 0 0 0 0 0 -0.0923 -0.2437 -0.0011 N 0 0 0 0 0 0 -0.3122 -0.1622 1.4344 C 0 0 0 0 0 0 -1.2141 -2.4150 -0.5321 C 0 0 0 0 0 0 -0.7479 -3.6764 -0.9600 C 0 0 0 0 0 0 -1.4610 -4.8462 -0.6326 C 0 0 0 0 0 0 -2.6476 -4.7615 0.1192 C 0 0 0 0 0 0 -3.1244 -3.5050 0.5427 C 0 0 0 0 0 0 -2.4094 -2.3354 0.2164 C 0 0 0 0 0 0 -3.3279 -5.9008 0.4288 O 0 0 0 0 0 0 2.6627 4.2897 2.1462 H 0 0 0 0 0 0 2.6657 5.4960 3.4005 H 0 0 0 0 0 0 1.2925 5.4009 2.2991 H 0 0 0 0 0 0 3.8496 6.6726 -1.9235 H 0 0 0 0 0 0 4.7318 8.8004 -1.0811 H 0 0 0 0 0 0 4.5276 9.3806 1.3280 H 0 0 0 0 0 0 1.9390 4.2885 0.1917 H 0 0 0 0 0 0 2.8114 1.9152 -1.9965 H 0 0 0 0 0 0 1.3992 2.8277 -2.4945 H 0 0 0 0 0 0 -1.2050 0.4299 1.6352 H 0 0 0 0 0 0 -0.4356 -1.1589 1.8581 H 0 0 0 0 0 0 0.5437 0.3059 1.9210 H 0 0 0 0 0 0 0.1593 -3.7454 -1.5435 H 0 0 0 0 0 0 -1.0988 -5.8093 -0.9625 H 0 0 0 0 0 0 -4.0373 -3.4260 1.1145 H 0 0 0 0 0 0 -2.7854 -1.3742 0.5341 H 0 0 0 0 0 0 -4.1330 -5.7552 0.9006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00787033 > -6.45627 > 0.00010736 > 1 > ZINC00787033-385 $$$$ ZINC00787036 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4594 2.0410 6.1510 C 0 0 0 0 0 0 -3.6751 1.9951 4.8561 C 0 0 0 0 0 0 -4.3366 2.1521 3.6222 C 0 0 0 0 0 0 -3.6103 2.1136 2.4164 C 0 0 0 0 0 0 -2.2072 1.9249 2.4323 C 0 0 0 0 0 0 -1.5532 1.7607 3.6721 C 0 0 0 0 0 0 -2.2802 1.7994 4.8773 C 0 0 0 0 0 0 -1.4035 1.8571 1.2621 N 0 0 0 0 0 0 -1.6715 2.2374 0.0006 C 0 0 0 0 0 0 -2.7317 2.7463 -0.3578 O 0 0 0 0 0 0 -0.5534 2.0104 -1.0323 C 0 0 1 0 0 0 -0.8743 1.1321 -1.5927 H 0 0 0 0 0 0 -0.4429 3.1986 -2.0074 C 0 0 0 0 0 0 1.0748 1.6452 -0.2717 S 0 0 0 0 0 0 1.9126 0.9301 -1.6508 C 0 0 0 0 0 0 1.3148 0.2473 -2.6257 N 0 0 0 0 0 0 2.3241 -0.1359 -3.4765 N 0 0 0 0 0 0 3.4576 0.3287 -2.9411 C 0 0 0 0 0 0 3.2487 1.0195 -1.7974 N 0 0 0 0 0 0 4.2070 1.7015 -0.9417 C 0 0 0 0 0 0 4.7584 0.0980 -3.5655 C 0 0 0 0 0 0 4.9339 0.3687 -4.9393 C 0 0 0 0 0 0 6.1847 0.1566 -5.5515 C 0 0 0 0 0 0 7.2657 -0.3333 -4.7953 C 0 0 0 0 0 0 7.0962 -0.6143 -3.4250 C 0 0 0 0 0 0 5.8450 -0.4001 -2.8131 C 0 0 0 0 0 0 8.4703 -0.5343 -5.3996 O 0 0 0 0 0 0 -5.4698 1.6570 6.0072 H 0 0 0 0 0 0 -3.9778 1.4381 6.9213 H 0 0 0 0 0 0 -4.5301 3.0676 6.5113 H 0 0 0 0 0 0 -5.4062 2.3014 3.5908 H 0 0 0 0 0 0 -4.1554 2.2252 1.4914 H 0 0 0 0 0 0 -0.4846 1.6089 3.7115 H 0 0 0 0 0 0 -1.7616 1.6785 5.8174 H 0 0 0 0 0 0 -0.4593 1.5229 1.3860 H 0 0 0 0 0 0 -1.3979 3.4045 -2.4932 H 0 0 0 0 0 0 -0.1339 4.1070 -1.4900 H 0 0 0 0 0 0 0.2783 2.9996 -2.7995 H 0 0 0 0 0 0 4.5016 1.0433 -0.1245 H 0 0 0 0 0 0 5.0901 1.9891 -1.5122 H 0 0 0 0 0 0 3.7645 2.6079 -0.5281 H 0 0 0 0 0 0 4.1044 0.7385 -5.5254 H 0 0 0 0 0 0 6.3133 0.3662 -6.6037 H 0 0 0 0 0 0 7.9160 -0.9969 -2.8351 H 0 0 0 0 0 0 5.7178 -0.6277 -1.7651 H 0 0 0 0 0 0 9.1314 -0.9004 -4.8331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00787036 > 11_R_14_9_13_12 > -4.34674 > 9.33077e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC00787036-386 $$$$ ZINC00787312 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7494 3.1947 8.5116 C 0 0 0 0 0 0 -2.6112 3.8463 7.7340 C 0 0 0 0 0 0 -1.9941 4.7736 8.2557 O 0 0 0 0 0 0 -2.3059 3.3184 6.3729 C 0 0 0 0 0 0 -1.2503 3.8925 5.6305 C 0 0 0 0 0 0 -0.9354 3.4172 4.3428 C 0 0 0 0 0 0 -1.6652 2.3548 3.7709 C 0 0 0 0 0 0 -2.7296 1.7827 4.5074 C 0 0 0 0 0 0 -3.0440 2.2586 5.7957 C 0 0 0 0 0 0 -1.2897 1.9424 2.4634 N 0 0 0 0 0 0 -1.6427 0.8538 1.7574 C 0 0 0 0 0 0 -2.4014 -0.0250 2.1592 O 0 0 0 0 0 0 -1.0356 0.7208 0.3601 C 0 0 0 0 0 0 0.1644 2.0256 -0.0868 S 0 0 0 0 0 0 0.5887 1.4856 -1.7078 C 0 0 0 0 0 0 0.0669 0.4044 -2.2991 N 0 0 0 0 0 0 0.6089 0.2550 -3.5701 C 0 0 0 0 0 0 0.3093 -0.7652 -4.4955 C 0 0 0 0 0 0 0.9276 -0.8095 -5.7593 C 0 0 0 0 0 0 1.8674 0.1733 -6.1362 C 0 0 0 0 0 0 2.1855 1.2042 -5.2191 C 0 0 0 0 0 0 1.5612 1.2385 -3.9587 C 0 0 0 0 0 0 1.7732 2.3974 -2.6505 S 0 0 0 0 0 0 2.4488 0.0491 -7.4298 N 0 0 0 0 0 0 3.2669 0.8867 -8.0919 C 0 0 0 0 0 0 3.6676 1.9650 -7.6631 O 0 0 0 0 0 0 3.7014 0.4298 -9.4773 C 0 0 0 0 0 0 -3.5465 2.1353 8.6648 H 0 0 0 0 0 0 -3.8557 3.6689 9.4871 H 0 0 0 0 0 0 -4.6893 3.3047 7.9717 H 0 0 0 0 0 0 -0.6736 4.7057 6.0498 H 0 0 0 0 0 0 -0.1215 3.8775 3.8013 H 0 0 0 0 0 0 -3.3274 0.9789 4.1054 H 0 0 0 0 0 0 -3.8622 1.7923 6.3237 H 0 0 0 0 0 0 -0.6223 2.5293 1.9828 H 0 0 0 0 0 0 -1.8506 0.7194 -0.3643 H 0 0 0 0 0 0 -0.5472 -0.2519 0.2939 H 0 0 0 0 0 0 -0.4097 -1.5200 -4.2175 H 0 0 0 0 0 0 0.6674 -1.6093 -6.4379 H 0 0 0 0 0 0 2.9017 1.9786 -5.4502 H 0 0 0 0 0 0 2.1999 -0.7830 -7.9406 H 0 0 0 0 0 0 2.8374 0.3118 -10.1310 H 0 0 0 0 0 0 4.3681 1.1664 -9.9271 H 0 0 0 0 0 0 4.2351 -0.5187 -9.4191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00787312 > -22.1907 > 6.42909e-05 > 1 > ZINC00787312-387 $$$$ ZINC00787314 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8809 10.6284 12.6818 C 0 0 0 0 0 0 1.3492 9.9044 11.4529 C 0 0 0 0 0 0 1.2141 10.5259 10.4029 O 0 0 0 0 0 0 1.0580 8.6021 11.6223 N 0 0 0 0 0 0 0.5502 7.6502 10.6932 C 0 0 0 0 0 0 0.2489 6.3657 11.1936 C 0 0 0 0 0 0 -0.2532 5.3628 10.3432 C 0 0 0 0 0 0 -0.4688 5.6069 8.9719 C 0 0 0 0 0 0 -0.1589 6.9047 8.4769 C 0 0 0 0 0 0 0.3437 7.9149 9.3175 C 0 0 0 0 0 0 -0.5045 6.9713 6.7520 S 0 0 0 0 0 0 -1.0274 5.2851 6.8347 C 0 0 0 0 0 0 -0.9575 4.7021 8.0374 N 0 0 0 0 0 0 -1.5963 4.4787 5.3775 S 0 0 0 0 0 0 -1.9725 2.8302 6.0727 C 0 0 0 0 0 0 -2.5119 1.8104 5.0686 C 0 0 0 0 0 0 -2.7788 0.6780 5.4627 O 0 0 0 0 0 0 -2.6583 2.2340 3.8029 N 0 0 0 0 0 0 -3.1235 1.5656 2.6388 C 0 0 0 0 0 0 -3.5537 0.2170 2.6073 C 0 0 0 0 0 0 -4.0019 -0.3741 1.4102 C 0 0 0 0 0 0 -4.0170 0.4041 0.2287 C 0 0 0 0 0 0 -3.5909 1.7451 0.2524 C 0 0 0 0 0 0 -3.1406 2.3377 1.4567 C 0 0 0 0 0 0 -2.7084 3.6458 1.5560 O 0 0 0 0 0 0 -2.7138 4.4484 0.3848 C 0 0 0 0 0 0 -4.4013 -1.6913 1.4745 O 0 0 0 0 0 0 -4.8585 -2.3151 0.2840 C 0 0 0 0 0 0 2.8039 10.1655 13.0308 H 0 0 0 0 0 0 2.0939 11.6712 12.4443 H 0 0 0 0 0 0 1.1466 10.6077 13.4869 H 0 0 0 0 0 0 1.2140 8.2572 12.5561 H 0 0 0 0 0 0 0.3982 6.1344 12.2386 H 0 0 0 0 0 0 -0.4822 4.3840 10.7353 H 0 0 0 0 0 0 0.5607 8.8767 8.8775 H 0 0 0 0 0 0 -2.7063 2.9381 6.8718 H 0 0 0 0 0 0 -1.0689 2.4169 6.5217 H 0 0 0 0 0 0 -2.3905 3.1976 3.6479 H 0 0 0 0 0 0 -3.5514 -0.3959 3.4948 H 0 0 0 0 0 0 -4.3517 -0.0047 -0.7120 H 0 0 0 0 0 0 -3.6202 2.2988 -0.6727 H 0 0 0 0 0 0 -2.0581 4.0370 -0.3838 H 0 0 0 0 0 0 -2.3472 5.4450 0.6307 H 0 0 0 0 0 0 -3.7213 4.5587 -0.0186 H 0 0 0 0 0 0 -5.1344 -3.3467 0.5023 H 0 0 0 0 0 0 -5.7424 -1.8149 -0.1140 H 0 0 0 0 0 0 -4.0794 -2.3370 -0.4791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00787314 > -29.0293 > 0.000107713 > 1 > ZINC00787314-388 $$$$ ZINC00787322 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2249 2.9038 1.9601 C 0 0 0 0 0 0 5.6891 3.3502 1.8170 C 0 0 0 0 0 0 6.1735 3.4352 0.3519 C 0 0 1 0 0 0 5.4300 4.0140 -0.1971 H 0 0 0 0 0 0 7.5182 4.1803 0.2453 C 0 0 0 0 0 0 8.3220 4.1390 1.1752 O 0 0 0 0 0 0 7.7287 4.8411 -0.9055 N 0 0 0 0 0 0 8.8624 5.5818 -1.3320 C 0 0 0 0 0 0 9.0240 5.7784 -2.7192 C 0 0 0 0 0 0 10.1173 6.5126 -3.2185 C 0 0 0 0 0 0 11.0679 7.0751 -2.3344 C 0 0 0 0 0 0 10.8948 6.8899 -0.9445 C 0 0 0 0 0 0 9.8031 6.1537 -0.4445 C 0 0 0 0 0 0 12.2385 7.8593 -2.8244 C 0 0 0 0 0 0 13.0616 8.3890 -2.0800 O 0 0 0 0 0 0 12.4158 8.0049 -4.3318 C 0 0 0 0 0 0 6.2559 1.7673 -0.3898 S 0 0 0 0 0 0 6.4850 2.1623 -2.0901 C 0 0 0 0 0 0 5.9834 3.2570 -2.6810 N 0 0 0 0 0 0 6.3291 3.2631 -4.0283 C 0 0 0 0 0 0 5.9892 4.2547 -4.9711 C 0 0 0 0 0 0 6.4227 4.1670 -6.3069 C 0 0 0 0 0 0 7.2135 3.0777 -6.7219 C 0 0 0 0 0 0 7.5682 2.0739 -5.8013 C 0 0 0 0 0 0 7.1285 2.1708 -4.4691 C 0 0 0 0 0 0 7.4209 1.0760 -3.1222 S 0 0 0 0 0 0 7.6271 3.0014 -7.9907 N 0 0 0 0 0 0 3.5505 3.5798 1.4341 H 0 0 0 0 0 0 4.0717 1.9003 1.5621 H 0 0 0 0 0 0 3.9272 2.8881 3.0088 H 0 0 0 0 0 0 6.3329 2.6686 2.3753 H 0 0 0 0 0 0 5.8020 4.3243 2.2961 H 0 0 0 0 0 0 7.0090 4.6845 -1.6000 H 0 0 0 0 0 0 8.3145 5.3606 -3.4179 H 0 0 0 0 0 0 10.2077 6.6326 -4.2877 H 0 0 0 0 0 0 11.6047 7.3148 -0.2478 H 0 0 0 0 0 0 9.7056 6.0449 0.6257 H 0 0 0 0 0 0 11.5660 8.5315 -4.7647 H 0 0 0 0 0 0 13.3195 8.5743 -4.5483 H 0 0 0 0 0 0 12.5071 7.0253 -4.7996 H 0 0 0 0 0 0 5.3819 5.0901 -4.6604 H 0 0 0 0 0 0 6.1441 4.9420 -7.0069 H 0 0 0 0 0 0 8.1746 1.2307 -6.0954 H 0 0 0 0 0 0 7.3152 3.6624 -8.6894 H 0 0 0 0 0 0 8.1199 2.1945 -8.3482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00787322 > 3_S_17_5_2_4 > -18.0777 > 8.67778e-05 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC00787322-389 $$$$ ZINC00787324 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.8478 -5.3957 -2.9351 C 0 0 0 0 0 0 3.3314 -4.9957 -1.5315 C 0 0 0 0 0 0 2.2121 -4.4818 -0.5893 C 0 0 2 0 0 0 1.2819 -4.9981 -0.8262 H 0 0 0 0 0 0 1.8956 -2.9886 -0.8147 C 0 0 0 0 0 0 1.7158 -2.5693 -1.9559 O 0 0 0 0 0 0 1.8389 -2.2176 0.2857 N 0 0 0 0 0 0 1.5774 -0.8275 0.4223 C 0 0 0 0 0 0 0.9757 -0.0351 -0.5833 C 0 0 0 0 0 0 0.7352 1.3348 -0.3606 C 0 0 0 0 0 0 1.0831 1.9412 0.8668 C 0 0 0 0 0 0 1.6752 1.1438 1.8743 C 0 0 0 0 0 0 1.9151 -0.2266 1.6526 C 0 0 0 0 0 0 0.8124 3.3950 1.0634 C 0 0 0 0 0 0 0.2812 4.1086 0.2143 O 0 0 0 0 0 0 1.2209 4.0209 2.3924 C 0 0 0 0 0 0 2.6148 -4.8704 1.1597 S 0 0 0 0 0 0 2.3424 -6.6120 1.1860 C 0 0 0 0 0 0 1.6046 -7.2758 0.2886 N 0 0 0 0 0 0 1.5899 -8.6310 0.5953 C 0 0 0 0 0 0 0.9261 -9.6461 -0.1237 C 0 0 0 0 0 0 0.9860 -10.9899 0.2890 C 0 0 0 0 0 0 1.7182 -11.3427 1.4397 C 0 0 0 0 0 0 2.3905 -10.3503 2.1774 C 0 0 0 0 0 0 2.3242 -9.0102 1.7554 C 0 0 0 0 0 0 3.0580 -7.5824 2.4782 S 0 0 0 0 0 0 1.7723 -12.6208 1.8283 N 0 0 0 0 0 0 2.0915 -6.1793 -2.8807 H 0 0 0 0 0 0 2.4155 -4.5508 -3.4716 H 0 0 0 0 0 0 3.6744 -5.7749 -3.5361 H 0 0 0 0 0 0 4.1141 -4.2407 -1.6212 H 0 0 0 0 0 0 3.8174 -5.8656 -1.0906 H 0 0 0 0 0 0 2.0718 -2.7194 1.1309 H 0 0 0 0 0 0 0.6817 -0.4543 -1.5339 H 0 0 0 0 0 0 0.2766 1.9214 -1.1449 H 0 0 0 0 0 0 1.9537 1.5645 2.8289 H 0 0 0 0 0 0 2.3687 -0.8126 2.4389 H 0 0 0 0 0 0 2.2933 3.9113 2.5497 H 0 0 0 0 0 0 0.9804 5.0838 2.3943 H 0 0 0 0 0 0 0.6872 3.5465 3.2152 H 0 0 0 0 0 0 0.3649 -9.3782 -1.0047 H 0 0 0 0 0 0 0.4658 -11.7436 -0.2848 H 0 0 0 0 0 0 2.9571 -10.5969 3.0620 H 0 0 0 0 0 0 2.2875 -12.9203 2.6443 H 0 0 0 0 0 0 1.3008 -13.3530 1.3148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00787324 > 3_R_17_5_2_4 > -14.6394 > 0.00014481 > 1 > 3_R_17_5_2_4 > 3_R_17_5_2_4 > ZINC00787324-390 $$$$ ZINC00789440 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.4481 11.8535 9.8749 C 0 0 0 0 0 0 0.1770 12.0804 8.6204 O 0 0 0 0 0 0 0.2631 11.0280 7.7360 C 0 0 0 0 0 0 0.8710 11.2871 6.4931 C 0 0 0 0 0 0 1.0038 10.2735 5.5252 C 0 0 0 0 0 0 0.5187 8.9703 5.7857 C 0 0 0 0 0 0 -0.0804 8.7045 7.0347 C 0 0 0 0 0 0 -0.2124 9.7208 8.0008 C 0 0 0 0 0 0 0.6308 7.8859 4.8725 N 0 0 0 0 0 0 0.8549 7.9074 3.5466 C 0 0 0 0 0 0 0.9827 8.9292 2.8773 O 0 0 0 0 0 0 0.9309 6.5416 2.8536 C 0 0 0 0 0 0 2.2962 6.3413 2.1785 C 0 0 0 0 0 0 2.3868 4.9695 1.4908 C 0 0 0 0 0 0 1.2621 4.7479 0.5599 N 0 0 0 0 0 0 -0.0894 5.0383 1.0794 C 0 0 0 0 0 0 -0.1519 6.4093 1.7718 C 0 0 0 0 0 0 1.4272 3.5099 -0.6408 S 0 0 0 0 0 0 2.8091 3.5592 -1.1396 O 0 0 0 0 0 0 0.2852 3.6290 -1.5587 O 0 0 0 0 0 0 1.2263 2.0093 0.3188 C 0 0 0 0 0 0 -0.0588 1.4579 0.4922 C 0 0 0 0 0 0 -0.2164 0.2837 1.2566 C 0 0 0 0 0 0 0.9087 -0.3335 1.8405 C 0 0 0 0 0 0 2.1932 0.2186 1.6593 C 0 0 0 0 0 0 2.3545 1.3927 0.8955 C 0 0 0 0 0 0 0.7130 -1.7655 2.7796 Cl 0 0 0 0 0 0 0.0877 11.1026 10.4571 H 0 0 0 0 0 0 -0.4456 12.7793 10.4502 H 0 0 0 0 0 0 -1.4870 11.5444 9.7527 H 0 0 0 0 0 0 1.2429 12.2784 6.2793 H 0 0 0 0 0 0 1.4888 10.5227 4.5934 H 0 0 0 0 0 0 -0.4532 7.7176 7.2653 H 0 0 0 0 0 0 -0.6826 9.4716 8.9393 H 0 0 0 0 0 0 0.4800 6.9729 5.2676 H 0 0 0 0 0 0 0.7864 5.7551 3.5951 H 0 0 0 0 0 0 3.0997 6.4399 2.9097 H 0 0 0 0 0 0 2.4645 7.1258 1.4375 H 0 0 0 0 0 0 2.3983 4.1702 2.2323 H 0 0 0 0 0 0 3.3292 4.9045 0.9446 H 0 0 0 0 0 0 -0.8068 5.0195 0.2573 H 0 0 0 0 0 0 -0.3831 4.2473 1.7700 H 0 0 0 0 0 0 -1.1420 6.5580 2.2049 H 0 0 0 0 0 0 -0.0292 7.1949 1.0231 H 0 0 0 0 0 0 -0.9120 1.9381 0.0348 H 0 0 0 0 0 0 -1.1979 -0.1468 1.3934 H 0 0 0 0 0 0 3.0530 -0.2616 2.1039 H 0 0 0 0 0 0 3.3339 1.8234 0.7443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00789440 > -4.02878 > 5.90346e-05 > 1 > ZINC00789440-391 $$$$ ZINC00789444 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9013 10.4565 10.1773 C 0 0 0 0 0 0 -0.7339 9.4522 9.1871 O 0 0 0 0 0 0 -0.1640 9.8133 7.9857 C 0 0 0 0 0 0 0.2818 11.1208 7.6750 C 0 0 0 0 0 0 0.8574 11.3926 6.4198 C 0 0 0 0 0 0 0.9919 10.3710 5.4616 C 0 0 0 0 0 0 0.5417 9.0610 5.7511 C 0 0 0 0 0 0 -0.0239 8.7987 7.0176 C 0 0 0 0 0 0 0.6529 7.9653 4.8496 N 0 0 0 0 0 0 0.8783 7.9664 3.5239 C 0 0 0 0 0 0 1.0169 8.9770 2.8397 O 0 0 0 0 0 0 0.9442 6.5899 2.8513 C 0 0 0 0 0 0 2.3095 6.3675 2.1830 C 0 0 0 0 0 0 2.3894 4.9851 1.5157 C 0 0 0 0 0 0 1.2655 4.7610 0.5844 N 0 0 0 0 0 0 -0.0847 5.0696 1.0967 C 0 0 0 0 0 0 -0.1373 6.4510 1.7689 C 0 0 0 0 0 0 1.4230 3.5051 -0.5988 S 0 0 0 0 0 0 2.8066 3.5355 -1.0941 O 0 0 0 0 0 0 0.2849 3.6220 -1.5217 O 0 0 0 0 0 0 1.2059 2.0196 0.3806 C 0 0 0 0 0 0 -0.0846 1.4827 0.5585 C 0 0 0 0 0 0 -0.2548 0.3201 1.3380 C 0 0 0 0 0 0 0.8632 -0.2998 1.9323 C 0 0 0 0 0 0 2.1532 0.2378 1.7467 C 0 0 0 0 0 0 2.3271 1.4002 0.9678 C 0 0 0 0 0 0 0.6523 -1.7178 2.8891 Cl 0 0 0 0 0 0 0.0573 10.8758 10.4859 H 0 0 0 0 0 0 -1.5512 11.2590 9.8256 H 0 0 0 0 0 0 -1.3678 10.0181 11.0594 H 0 0 0 0 0 0 0.1971 11.9323 8.3814 H 0 0 0 0 0 0 1.2007 12.3903 6.1886 H 0 0 0 0 0 0 1.4497 10.6185 4.5155 H 0 0 0 0 0 0 -0.3681 7.8057 7.2657 H 0 0 0 0 0 0 0.4998 7.0583 5.2579 H 0 0 0 0 0 0 0.7908 5.8158 3.6040 H 0 0 0 0 0 0 3.1118 6.4693 2.9152 H 0 0 0 0 0 0 2.4870 7.1396 1.4313 H 0 0 0 0 0 0 2.3908 4.1965 2.2687 H 0 0 0 0 0 0 3.3329 4.9033 0.9736 H 0 0 0 0 0 0 -0.8006 5.0447 0.2735 H 0 0 0 0 0 0 -0.3862 4.2913 1.7982 H 0 0 0 0 0 0 -1.1270 6.6141 2.1977 H 0 0 0 0 0 0 -0.0064 7.2246 1.0093 H 0 0 0 0 0 0 -0.9323 1.9648 0.0930 H 0 0 0 0 0 0 -1.2406 -0.0992 1.4784 H 0 0 0 0 0 0 3.0075 -0.2444 2.1995 H 0 0 0 0 0 0 3.3108 1.8198 0.8133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00789444 > 0.521023 > 6.46011e-05 > 1 > ZINC00789444-392 $$$$ ZINC00791094 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.3903 -0.4129 -0.0539 C 0 0 0 0 0 0 2.3738 1.0042 0.0196 O 0 0 0 0 0 0 1.1543 1.6500 0.0178 C 0 0 0 0 0 0 -0.0895 0.9754 -0.0657 C 0 0 0 0 0 0 -1.2972 1.6961 -0.0638 C 0 0 0 0 0 0 -1.2803 3.1005 0.0213 C 0 0 0 0 0 0 -0.0481 3.7786 0.1054 C 0 0 0 0 0 0 1.1751 3.0617 0.1050 C 0 0 0 0 0 0 2.4132 3.6659 0.1837 O 0 0 0 0 0 0 2.4717 5.0777 0.3147 C 0 0 0 0 0 0 -2.5810 3.8812 0.0144 C 0 0 0 0 0 0 -3.0443 4.2180 -1.4096 C 0 0 0 0 0 0 -4.2808 4.9865 -1.4010 N 0 0 0 0 0 0 -5.5701 4.3192 -1.4104 C 0 0 0 0 0 0 -6.5282 5.4922 -1.3639 C 0 0 0 0 0 0 -7.7521 5.3573 -1.3853 O 0 0 0 0 0 0 -5.7400 6.7348 -1.3080 C 0 0 0 0 0 0 -4.4372 6.3606 -1.3565 C 0 0 0 0 0 0 -3.3809 7.2481 -1.3496 N 0 0 0 0 0 0 -6.2886 8.1063 -1.2954 C 0 0 0 0 0 0 -5.5640 9.1746 -1.6801 N 0 0 0 0 0 0 -6.3219 10.3325 -1.5412 C 0 0 0 0 0 0 -5.9126 11.6455 -1.8578 C 0 0 0 0 0 0 -6.7726 12.7459 -1.6704 C 0 0 0 0 0 0 -8.0683 12.5480 -1.1567 C 0 0 0 0 0 0 -8.5045 11.2498 -0.8303 C 0 0 0 0 0 0 -7.6377 10.1581 -1.0221 C 0 0 0 0 0 0 -7.9226 8.4523 -0.6977 S 0 0 0 0 0 0 1.9391 -0.7693 -0.9808 H 0 0 0 0 0 0 3.4232 -0.7605 -0.0361 H 0 0 0 0 0 0 1.8770 -0.8624 0.7970 H 0 0 0 0 0 0 -0.1443 -0.0997 -0.1327 H 0 0 0 0 0 0 -2.2355 1.1641 -0.1290 H 0 0 0 0 0 0 -0.0632 4.8554 0.1688 H 0 0 0 0 0 0 3.5141 5.3881 0.3845 H 0 0 0 0 0 0 2.0371 5.5767 -0.5525 H 0 0 0 0 0 0 1.9661 5.4159 1.2202 H 0 0 0 0 0 0 -3.3470 3.3044 0.5337 H 0 0 0 0 0 0 -2.4528 4.8004 0.5882 H 0 0 0 0 0 0 -2.2704 4.7812 -1.9323 H 0 0 0 0 0 0 -3.1915 3.3008 -1.9818 H 0 0 0 0 0 0 -5.7167 3.7383 -2.3209 H 0 0 0 0 0 0 -5.7009 3.6800 -0.5375 H 0 0 0 0 0 0 -2.4789 6.9843 -1.7148 H 0 0 0 0 0 0 -3.6217 8.2269 -1.4921 H 0 0 0 0 0 0 -4.9201 11.7967 -2.2519 H 0 0 0 0 0 0 -6.4371 13.7426 -1.9214 H 0 0 0 0 0 0 -8.7277 13.3940 -1.0134 H 0 0 0 0 0 0 -9.4962 11.0840 -0.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC00791094 > 54.7278 > 5.08758e-05 > 1 > ZINC00791094-393 $$$$ ZINC00791952 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8462 11.5745 -0.5889 C 0 0 0 0 0 0 -3.5001 11.1284 -0.5157 O 0 0 0 0 0 0 -3.2634 9.7716 -0.5137 C 0 0 0 0 0 0 -1.9209 9.3582 -0.4207 C 0 0 0 0 0 0 -1.5818 7.9919 -0.4110 C 0 0 0 0 0 0 -2.5931 7.0057 -0.4882 C 0 0 0 0 0 0 -3.9382 7.4163 -0.5941 C 0 0 0 0 0 0 -4.2744 8.7840 -0.6027 C 0 0 0 0 0 0 -2.3339 5.6081 -0.5052 N 0 0 0 0 0 0 -1.2427 4.9398 -0.0911 C 0 0 0 0 0 0 -0.2513 5.4645 0.4125 O 0 0 0 0 0 0 -1.2799 3.4134 -0.2549 C 0 0 1 0 0 0 -2.2291 3.1329 -0.7141 H 0 0 0 0 0 0 -0.1389 2.9279 -1.1657 C 0 0 0 0 0 0 -0.2082 1.4024 -1.3063 C 0 0 0 0 0 0 -0.1525 0.7063 0.0639 C 0 0 0 0 0 0 -1.1736 1.2470 0.9821 N 0 0 2 0 0 0 -1.1894 2.7191 1.1192 C 0 0 0 0 0 0 -1.6300 0.2962 2.3541 S 0 0 0 0 0 0 -2.7853 0.9573 2.9782 O 0 0 0 0 0 0 -1.7098 -1.1033 1.9115 O 0 0 0 0 0 0 -0.2150 0.4734 3.4406 C 0 0 0 0 0 0 0.8279 -0.4728 3.3902 C 0 0 0 0 0 0 1.9441 -0.3257 4.2392 C 0 0 0 0 0 0 2.0116 0.7626 5.1329 C 0 0 0 0 0 0 0.9639 1.7046 5.1822 C 0 0 0 0 0 0 -0.1543 1.5601 4.3354 C 0 0 0 0 0 0 3.3782 0.9409 6.1682 Cl 0 0 0 0 0 0 -5.4306 11.2197 0.2610 H 0 0 0 0 0 0 -4.8652 12.6641 -0.5696 H 0 0 0 0 0 0 -5.3226 11.2532 -1.5161 H 0 0 0 0 0 0 -1.1393 10.1009 -0.3577 H 0 0 0 0 0 0 -0.5368 7.7279 -0.3507 H 0 0 0 0 0 0 -4.7308 6.6858 -0.6624 H 0 0 0 0 0 0 -5.3172 9.0498 -0.6790 H 0 0 0 0 0 0 -3.0941 5.0308 -0.8266 H 0 0 0 0 0 0 0.8272 3.2180 -0.7488 H 0 0 0 0 0 0 -0.2090 3.3976 -2.1475 H 0 0 0 0 0 0 0.6096 1.0476 -1.9347 H 0 0 0 0 0 0 -1.1303 1.1214 -1.8173 H 0 0 0 0 0 0 -0.3074 -0.3658 -0.0679 H 0 0 0 0 0 0 0.8331 0.8288 0.5150 H 0 0 0 0 0 0 -0.2931 3.0371 1.6548 H 0 0 0 0 0 0 -2.0401 3.0193 1.7330 H 0 0 0 0 0 0 0.7630 -1.3041 2.7032 H 0 0 0 0 0 0 2.7481 -1.0467 4.2081 H 0 0 0 0 0 0 1.0190 2.5356 5.8704 H 0 0 0 0 0 0 -0.9651 2.2737 4.3655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00791952 > 12_S_10_18_14_13 > 6.4972 > 9.08394e-05 > 1 > 12_S_10_18_14_13 > 17_R_19_18_16 > 12_S_10_18_14_13 > 17_R_19_18_16 > ZINC00791952-394 $$$$ ZINC00791954 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4219 -4.9462 -0.4597 C 0 0 0 0 0 0 -0.6244 -4.2082 0.1542 O 0 0 0 0 0 0 -0.5345 -2.8338 0.1605 C 0 0 0 0 0 0 -1.5839 -2.1285 0.7792 C 0 0 0 0 0 0 -1.5793 -0.7218 0.8345 C 0 0 0 0 0 0 -0.5084 0.0111 0.2704 C 0 0 0 0 0 0 0.5396 -0.6927 -0.3589 C 0 0 0 0 0 0 0.5322 -2.1000 -0.4126 C 0 0 0 0 0 0 -0.4298 1.4313 0.2666 N 0 0 0 0 0 0 -1.1215 2.3317 0.9880 C 0 0 0 0 0 0 -1.9752 2.0512 1.8269 O 0 0 0 0 0 0 -0.7838 3.8077 0.7309 C 0 0 2 0 0 0 -0.0099 3.8625 -0.0364 H 0 0 0 0 0 0 -0.2510 4.4820 2.0071 C 0 0 0 0 0 0 0.0746 5.9515 1.7141 C 0 0 0 0 0 0 -1.1511 6.7021 1.1671 C 0 0 0 0 0 0 -1.7362 6.0006 0.0080 N 0 0 1 0 0 0 -2.0236 4.5645 0.2124 C 0 0 0 0 0 0 -2.7667 6.8940 -1.0573 S 0 0 0 0 0 0 -2.1700 8.2263 -1.2304 O 0 0 0 0 0 0 -3.0450 6.0351 -2.2175 O 0 0 0 0 0 0 -4.2712 7.0610 -0.0967 C 0 0 0 0 0 0 -5.2528 6.0519 -0.1566 C 0 0 0 0 0 0 -6.4311 6.1791 0.6072 C 0 0 0 0 0 0 -6.6235 7.3129 1.4225 C 0 0 0 0 0 0 -5.6406 8.3222 1.4756 C 0 0 0 0 0 0 -4.4606 8.1979 0.7138 C 0 0 0 0 0 0 -8.0642 7.4665 2.3563 Cl 0 0 0 0 0 0 0.5088 -4.7074 -1.5205 H 0 0 0 0 0 0 1.3787 -4.7659 0.0322 H 0 0 0 0 0 0 0.2058 -6.0114 -0.3788 H 0 0 0 0 0 0 -2.4065 -2.6753 1.2161 H 0 0 0 0 0 0 -2.4155 -0.2331 1.3106 H 0 0 0 0 0 0 1.3668 -0.1609 -0.8052 H 0 0 0 0 0 0 1.3579 -2.5938 -0.9008 H 0 0 0 0 0 0 0.2697 1.8218 -0.3438 H 0 0 0 0 0 0 -0.9924 4.4191 2.8057 H 0 0 0 0 0 0 0.6398 3.9661 2.3673 H 0 0 0 0 0 0 0.8881 6.0111 0.9896 H 0 0 0 0 0 0 0.4348 6.4420 2.6192 H 0 0 0 0 0 0 -0.8571 7.7117 0.8758 H 0 0 0 0 0 0 -1.9120 6.8070 1.9416 H 0 0 0 0 0 0 -2.3507 4.1205 -0.7291 H 0 0 0 0 0 0 -2.8576 4.4635 0.9092 H 0 0 0 0 0 0 -5.0946 5.1892 -0.7877 H 0 0 0 0 0 0 -7.1884 5.4094 0.5679 H 0 0 0 0 0 0 -5.7948 9.1908 2.0992 H 0 0 0 0 0 0 -3.7012 8.9660 0.7434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00791954 > 12_R_10_18_14_13 > 6.60097 > 7.3003e-05 > 1 > 12_R_10_18_14_13 > 17_S_19_18_16 > 12_R_10_18_14_13 > 17_S_19_18_16 > ZINC00791954-395 $$$$ ZINC00792026 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3378 2.2272 0.8082 C 0 0 0 0 0 0 -1.4312 1.1933 1.7776 O 0 0 0 0 0 0 -0.3616 0.9971 2.6237 C 0 0 0 0 0 0 0.8292 1.7601 2.5918 C 0 0 0 0 0 0 1.8724 1.4894 3.4958 C 0 0 0 0 0 0 1.7425 0.4511 4.4473 C 0 0 0 0 0 0 0.5595 -0.3185 4.4906 C 0 0 0 0 0 0 -0.4832 -0.0350 3.5741 C 0 0 0 0 0 0 0.4973 -1.3171 5.4439 O 0 0 0 0 0 0 -0.6802 -2.1082 5.5119 C 0 0 0 0 0 0 2.7386 0.1049 5.3976 N 0 0 0 0 0 0 3.9572 0.6200 5.6285 C 0 0 0 0 0 0 4.4505 1.5540 5.0019 O 0 0 0 0 0 0 4.7704 -0.0166 6.7557 C 0 0 0 0 0 0 3.9454 -1.3956 7.6219 S 0 0 0 0 0 0 5.2199 -1.7705 8.7703 C 0 0 0 0 0 0 6.4116 -1.1913 8.9212 N 0 0 0 0 0 0 7.0192 -1.8625 9.9575 N 0 0 0 0 0 0 6.1487 -2.7979 10.3557 C 0 0 0 0 0 0 4.9926 -2.7852 9.6390 O 0 0 0 0 0 0 6.3037 -3.7822 11.4271 C 0 0 0 0 0 0 5.2751 -4.7071 11.7185 C 0 0 0 0 0 0 5.4372 -5.6498 12.7529 C 0 0 0 0 0 0 6.6267 -5.6766 13.5040 C 0 0 0 0 0 0 7.6574 -4.7593 13.2213 C 0 0 0 0 0 0 7.4947 -3.8166 12.1866 C 0 0 0 0 0 0 6.7695 -6.5938 14.5013 O 0 0 0 0 0 0 -0.5113 2.0531 0.1179 H 0 0 0 0 0 0 -1.2178 3.2045 1.2778 H 0 0 0 0 0 0 -2.2561 2.2546 0.2218 H 0 0 0 0 0 0 0.9717 2.5613 1.8833 H 0 0 0 0 0 0 2.7620 2.0964 3.4351 H 0 0 0 0 0 0 -1.4018 -0.6001 3.5756 H 0 0 0 0 0 0 -0.5732 -2.8447 6.3082 H 0 0 0 0 0 0 -1.5565 -1.5004 5.7415 H 0 0 0 0 0 0 -0.8500 -2.6518 4.5815 H 0 0 0 0 0 0 2.4786 -0.6638 6.0022 H 0 0 0 0 0 0 5.7127 -0.3709 6.3361 H 0 0 0 0 0 0 5.0173 0.7624 7.4779 H 0 0 0 0 0 0 4.3554 -4.7005 11.1518 H 0 0 0 0 0 0 4.6474 -6.3543 12.9711 H 0 0 0 0 0 0 8.5763 -4.7675 13.7891 H 0 0 0 0 0 0 8.2895 -3.1153 11.9746 H 0 0 0 0 0 0 7.5965 -6.5434 14.9550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00792026 > -17.2865 > 9.05561e-05 > 1 > ZINC00792026-396 $$$$ ZINC00792519 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4107 -4.8094 -0.0874 C 0 0 0 0 0 0 0.1481 -4.1618 -0.1042 O 0 0 0 0 0 0 0.1080 -2.7905 0.0432 C 0 0 0 0 0 0 1.2630 -1.9860 0.2063 C 0 0 0 0 0 0 1.1509 -0.5908 0.3491 C 0 0 0 0 0 0 -0.1180 0.0280 0.3211 C 0 0 0 0 0 0 -1.2691 -0.7739 0.1776 C 0 0 0 0 0 0 -1.1674 -2.1801 0.0337 C 0 0 0 0 0 0 -2.2582 -3.0111 -0.1193 O 0 0 0 0 0 0 -3.5563 -2.4382 -0.0796 C 0 0 0 0 0 0 -0.2630 1.5138 0.4837 C 0 0 0 0 0 0 -1.2533 1.9842 1.0406 O 0 0 0 0 0 0 0.7096 2.2342 -0.0993 N 0 0 0 0 0 0 0.9094 3.6418 -0.1233 C 0 0 0 0 0 0 0.2529 4.5460 0.7451 C 0 0 0 0 0 0 0.5188 5.9253 0.6615 C 0 0 0 0 0 0 1.4475 6.4137 -0.2759 C 0 0 0 0 0 0 2.1289 5.5259 -1.1336 C 0 0 0 0 0 0 1.8446 4.1406 -1.0554 C 0 0 0 0 0 0 3.0472 6.0910 -2.0610 N 0 0 0 0 0 0 4.0613 5.5076 -2.7259 C 0 0 0 0 0 0 4.3424 4.3126 -2.6509 O 0 0 0 0 0 0 4.8519 6.3816 -3.6227 C 0 0 0 0 0 0 5.7706 6.0472 -4.5846 C 0 0 0 0 0 0 6.3411 7.1797 -5.2392 C 0 0 0 0 0 0 5.8555 8.3701 -4.7634 C 0 0 0 0 0 0 4.6866 8.1223 -3.4936 S 0 0 0 0 0 0 2.0465 -4.4652 -0.9041 H 0 0 0 0 0 0 1.9244 -4.6570 0.8627 H 0 0 0 0 0 0 1.2647 -5.8821 -0.2139 H 0 0 0 0 0 0 2.2510 -2.4185 0.2314 H 0 0 0 0 0 0 2.0487 -0.0069 0.4933 H 0 0 0 0 0 0 -2.2294 -0.2802 0.1784 H 0 0 0 0 0 0 -4.3000 -3.2273 -0.1891 H 0 0 0 0 0 0 -3.7437 -1.9391 0.8721 H 0 0 0 0 0 0 -3.7049 -1.7305 -0.8963 H 0 0 0 0 0 0 1.3758 1.6873 -0.6200 H 0 0 0 0 0 0 -0.4562 4.2075 1.4859 H 0 0 0 0 0 0 0.0086 6.6093 1.3238 H 0 0 0 0 0 0 1.6374 7.4764 -0.3198 H 0 0 0 0 0 0 2.3331 3.4444 -1.7195 H 0 0 0 0 0 0 2.9759 7.0859 -2.2009 H 0 0 0 0 0 0 6.0438 5.0309 -4.8308 H 0 0 0 0 0 0 7.0790 7.0793 -6.0228 H 0 0 0 0 0 0 6.1144 9.3726 -5.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00792519 > 25.3131 > 8.48121e-05 > 1 > ZINC00792519-397 $$$$ ZINC00793014 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -12.1457 2.1740 -2.2084 C 0 0 0 0 0 0 -11.0348 1.3093 -2.2402 C 0 0 0 0 0 0 -9.9908 1.4694 -1.3084 C 0 0 0 0 0 0 -10.0537 2.4954 -0.3408 C 0 0 0 0 0 0 -11.1700 3.3577 -0.3106 C 0 0 0 0 0 0 -12.2133 3.1974 -1.2434 C 0 0 0 0 0 0 -8.9242 2.6710 0.6564 C 0 0 0 0 0 0 -7.6523 2.8564 -0.0210 N 0 0 0 0 0 0 -6.4664 2.8179 0.5917 C 0 0 0 0 0 0 -6.3378 2.6413 1.7999 O 0 0 0 0 0 0 -5.2754 3.0753 -0.2834 C 0 0 0 0 0 0 -5.2256 2.5995 -1.6128 C 0 0 0 0 0 0 -4.0817 2.8262 -2.4027 C 0 0 0 0 0 0 -2.9711 3.5225 -1.8832 C 0 0 0 0 0 0 -3.0147 3.9996 -0.5480 C 0 0 0 0 0 0 -4.1613 3.7647 0.2409 C 0 0 0 0 0 0 -1.6564 4.9010 0.2273 S 0 0 0 0 0 0 -2.1459 5.4705 1.4922 O 0 0 0 0 0 0 -1.0069 5.7706 -0.7641 O 0 0 0 0 0 0 -0.5435 3.6399 0.6412 N 0 0 0 0 0 0 0.6778 3.3993 -0.1416 C 0 0 0 0 0 0 1.8834 4.1323 0.4658 C 0 0 0 0 0 0 2.1780 3.7771 1.9361 C 0 0 0 0 0 0 1.1534 4.3871 2.9101 C 0 0 0 0 0 0 -0.1449 3.5798 3.1114 C 0 0 0 0 0 0 -0.7038 2.8543 1.8725 C 0 0 0 0 0 0 -1.6066 3.7273 -2.9236 Cl 0 0 0 0 0 0 -12.9477 2.0508 -2.9222 H 0 0 0 0 0 0 -10.9861 0.5210 -2.9777 H 0 0 0 0 0 0 -9.1449 0.7973 -1.3336 H 0 0 0 0 0 0 -11.2321 4.1469 0.4252 H 0 0 0 0 0 0 -13.0670 3.8595 -1.2180 H 0 0 0 0 0 0 -8.8826 1.7887 1.2984 H 0 0 0 0 0 0 -9.1138 3.5265 1.3070 H 0 0 0 0 0 0 -7.6811 3.0677 -1.0052 H 0 0 0 0 0 0 -6.0525 2.0438 -2.0318 H 0 0 0 0 0 0 -4.0476 2.4550 -3.4169 H 0 0 0 0 0 0 -4.1854 4.1179 1.2626 H 0 0 0 0 0 0 0.8734 2.3289 -0.2067 H 0 0 0 0 0 0 0.5310 3.7419 -1.1653 H 0 0 0 0 0 0 1.7408 5.2096 0.3660 H 0 0 0 0 0 0 2.7623 3.8976 -0.1355 H 0 0 0 0 0 0 3.1595 4.1834 2.1830 H 0 0 0 0 0 0 2.2572 2.6983 2.0736 H 0 0 0 0 0 0 1.6213 4.5254 3.8853 H 0 0 0 0 0 0 0.8950 5.3920 2.5717 H 0 0 0 0 0 0 0.0140 2.8369 3.8937 H 0 0 0 0 0 0 -0.9056 4.2539 3.5077 H 0 0 0 0 0 0 -0.2081 1.8901 1.7570 H 0 0 0 0 0 0 -1.7612 2.6328 2.0233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00793014 > 2.74716 > 7.55412e-05 > 1 > ZINC00793014-398 $$$$ ZINC00793087 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.7859 0.7310 -0.6017 C 0 0 0 0 0 0 9.4094 -0.2373 0.2071 C 0 0 0 0 0 0 8.6268 -1.1693 0.9148 C 0 0 0 0 0 0 7.2217 -1.1382 0.8203 C 0 0 0 0 0 0 6.5866 -0.1633 0.0136 C 0 0 0 0 0 0 7.3810 0.7663 -0.6995 C 0 0 0 0 0 0 5.0915 -0.1246 -0.1176 C 0 0 0 0 0 0 4.4493 -1.1510 -0.3295 O 0 0 0 0 0 0 4.5677 1.1014 0.0551 N 0 0 0 0 0 0 3.2201 1.5252 -0.0394 C 0 0 0 0 0 0 2.2758 0.8344 -0.6912 N 0 0 0 0 0 0 1.0646 1.5118 -0.6216 C 0 0 0 0 0 0 -0.1662 1.0991 -1.1733 C 0 0 0 0 0 0 -1.3298 1.8847 -1.0384 C 0 0 0 0 0 0 -1.2897 3.1073 -0.3288 C 0 0 0 0 0 0 -0.0639 3.5472 0.2122 C 0 0 0 0 0 0 1.0928 2.7570 0.0723 C 0 0 0 0 0 0 2.7257 3.0724 0.6542 S 0 0 0 0 0 0 -2.5090 3.9718 -0.1829 C 0 0 0 0 0 0 -2.4071 5.1946 -0.1221 O 0 0 0 0 0 0 -3.6686 3.3176 -0.0468 N 0 0 0 0 0 0 -4.9701 3.9480 0.1381 C 0 0 0 0 0 0 -5.2401 4.1995 1.6356 C 0 0 0 0 0 0 -6.6397 4.7932 1.8630 C 0 0 0 0 0 0 -7.7318 3.9035 1.2484 C 0 0 0 0 0 0 -7.4676 3.6570 -0.2454 C 0 0 0 0 0 0 -6.0699 3.0588 -0.4737 C 0 0 0 0 0 0 6.5016 -2.0338 1.5372 F 0 0 0 0 0 0 9.3864 1.4402 -1.1544 H 0 0 0 0 0 0 10.4868 -0.2699 0.2821 H 0 0 0 0 0 0 9.1003 -1.9145 1.5370 H 0 0 0 0 0 0 6.9166 1.4996 -1.3435 H 0 0 0 0 0 0 5.2266 1.8071 0.3373 H 0 0 0 0 0 0 -0.1955 0.1642 -1.7123 H 0 0 0 0 0 0 -2.2487 1.5445 -1.4946 H 0 0 0 0 0 0 -0.0190 4.4949 0.7311 H 0 0 0 0 0 0 -3.6297 2.3120 -0.0359 H 0 0 0 0 0 0 -4.9791 4.9076 -0.3848 H 0 0 0 0 0 0 -5.1480 3.2670 2.1941 H 0 0 0 0 0 0 -4.4877 4.8778 2.0416 H 0 0 0 0 0 0 -6.6877 5.7899 1.4217 H 0 0 0 0 0 0 -6.8200 4.9214 2.9309 H 0 0 0 0 0 0 -8.7094 4.3689 1.3819 H 0 0 0 0 0 0 -7.7706 2.9504 1.7778 H 0 0 0 0 0 0 -7.5564 4.5968 -0.7924 H 0 0 0 0 0 0 -8.2290 2.9910 -0.6531 H 0 0 0 0 0 0 -5.8982 2.9341 -1.5438 H 0 0 0 0 0 0 -6.0326 2.0610 -0.0343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00793087 > 7.06795 > 0.000104058 > 1 > ZINC00793087-399 $$$$ ZINC00793973 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4711 11.1067 -2.4799 C 0 0 0 0 0 0 0.1718 11.1155 -1.0074 C 0 0 0 0 0 0 -0.0006 10.0258 -0.1060 C 0 0 0 0 0 0 -0.2168 10.6218 1.1009 C 0 0 0 0 0 0 -0.2139 11.9945 0.9275 N 0 0 0 0 0 0 0.0355 12.2824 -0.3789 N 0 0 0 0 0 0 -0.3924 13.0431 1.8638 C 0 0 0 0 0 0 -1.3949 12.9706 2.8569 C 0 0 0 0 0 0 -1.5615 14.0242 3.7775 C 0 0 0 0 0 0 -0.7325 15.1602 3.7073 C 0 0 0 0 0 0 0.2600 15.2453 2.7121 C 0 0 0 0 0 0 0.4266 14.1919 1.7918 C 0 0 0 0 0 0 -0.4412 9.8710 2.6413 Cl 0 0 0 0 0 0 0.1220 8.5654 -0.4300 C 0 0 0 0 0 0 0.7563 8.2132 -1.4219 O 0 0 0 0 0 0 -0.5683 7.7305 0.3677 N 0 0 0 0 0 0 -0.6551 6.3117 0.3333 C 0 0 0 0 0 0 -1.7034 5.7128 1.0622 C 0 0 0 0 0 0 -1.8474 4.3127 1.0925 C 0 0 0 0 0 0 -0.9350 3.4823 0.4095 C 0 0 0 0 0 0 0.1181 4.0804 -0.3217 C 0 0 0 0 0 0 0.2608 5.4807 -0.3543 C 0 0 0 0 0 0 -1.1555 2.0789 0.4704 N 0 0 0 0 0 0 -0.2953 1.0738 0.2320 C 0 0 0 0 0 0 0.8868 1.2156 -0.0664 O 0 0 0 0 0 0 -0.8621 -0.3319 0.3762 C 0 0 0 0 0 0 -0.2310 10.4702 -3.0182 H 0 0 0 0 0 0 0.4096 12.1066 -2.9103 H 0 0 0 0 0 0 1.4743 10.7246 -2.6693 H 0 0 0 0 0 0 -2.0490 12.1137 2.9137 H 0 0 0 0 0 0 -2.3291 13.9628 4.5353 H 0 0 0 0 0 0 -0.8615 15.9692 4.4122 H 0 0 0 0 0 0 0.8926 16.1190 2.6509 H 0 0 0 0 0 0 1.1859 14.2629 1.0258 H 0 0 0 0 0 0 -1.1029 8.1774 1.0950 H 0 0 0 0 0 0 -2.4133 6.3221 1.6022 H 0 0 0 0 0 0 -2.6634 3.8837 1.6551 H 0 0 0 0 0 0 0.8310 3.4852 -0.8727 H 0 0 0 0 0 0 1.0899 5.8893 -0.9123 H 0 0 0 0 0 0 -2.0715 1.7953 0.7766 H 0 0 0 0 0 0 -0.1009 -1.0734 0.1313 H 0 0 0 0 0 0 -1.1911 -0.5097 1.3999 H 0 0 0 0 0 0 -1.7055 -0.4775 -0.2987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00793973 > 12.5914 > 0.00010084 > 1 > ZINC00793973-400 $$$$ ZINC00794457 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1566 -0.7637 -2.4476 C 0 0 0 0 0 0 0.0826 0.5619 -2.4186 S 0 0 0 0 0 0 -0.1383 1.4247 -3.5829 O 0 0 0 0 0 0 1.3947 -0.0340 -2.1420 O 0 0 0 0 0 0 -0.3786 1.4600 -1.0525 N 0 0 1 0 0 0 0.4251 1.3383 0.1609 C 0 0 0 0 0 0 -0.3124 1.8233 1.3635 C 0 0 0 0 0 0 -0.0399 2.9572 2.0135 N 0 0 0 0 0 0 -0.9774 3.0412 3.0383 N 0 0 0 0 0 0 -1.7551 1.9568 2.9275 C 0 0 0 0 0 0 -1.3651 1.1877 1.9002 N 0 0 0 0 0 0 -1.9482 -0.0187 1.4617 C 0 0 0 0 0 0 -3.1473 0.0084 0.7184 C 0 0 0 0 0 0 -3.7225 -1.1962 0.2685 C 0 0 0 0 0 0 -3.1007 -2.4255 0.5582 C 0 0 0 0 0 0 -1.9043 -2.4534 1.2999 C 0 0 0 0 0 0 -1.3263 -1.2513 1.7535 C 0 0 0 0 0 0 -3.6489 -3.5801 0.1167 F 0 0 0 0 0 0 -3.1205 1.5548 3.9732 S 0 0 0 0 0 0 -3.0598 2.9758 5.1040 C 0 0 0 0 0 0 -4.1675 2.8948 6.1611 C 0 0 0 0 0 0 -4.1328 4.0737 7.1144 C 0 0 0 0 0 0 -3.3640 4.0076 8.2955 C 0 0 0 0 0 0 -3.3274 5.1050 9.1776 C 0 0 0 0 0 0 -4.0581 6.2719 8.8819 C 0 0 0 0 0 0 -4.8255 6.3415 7.7031 C 0 0 0 0 0 0 -4.8628 5.2446 6.8203 C 0 0 0 0 0 0 -2.1493 -0.3262 -2.5225 H 0 0 0 0 0 0 -0.9651 -1.3871 -3.3192 H 0 0 0 0 0 0 -1.0668 -1.3618 -1.5444 H 0 0 0 0 0 0 -0.5618 2.4277 -1.3178 H 0 0 0 0 0 0 0.7104 0.2975 0.3173 H 0 0 0 0 0 0 1.3494 1.9054 0.0410 H 0 0 0 0 0 0 -3.6280 0.9499 0.4936 H 0 0 0 0 0 0 -4.6419 -1.1821 -0.2981 H 0 0 0 0 0 0 -1.4349 -3.4008 1.5212 H 0 0 0 0 0 0 -0.4110 -1.2807 2.3273 H 0 0 0 0 0 0 -2.0826 3.0055 5.5879 H 0 0 0 0 0 0 -3.1602 3.8960 4.5269 H 0 0 0 0 0 0 -5.1439 2.8551 5.6767 H 0 0 0 0 0 0 -4.0722 1.9703 6.7319 H 0 0 0 0 0 0 -2.7982 3.1170 8.5287 H 0 0 0 0 0 0 -2.7373 5.0519 10.0810 H 0 0 0 0 0 0 -4.0290 7.1138 9.5584 H 0 0 0 0 0 0 -5.3848 7.2372 7.4752 H 0 0 0 0 0 0 -5.4520 5.3074 5.9167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00794457 > -61.0237 > 9.26766e-05 > 1 > 5_R_2_6_31 > 5_R_2_6_31 > ZINC00794457-401 $$$$ ZINC00794467 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.5182 4.3949 -6.2722 C 0 0 0 0 0 0 -1.5584 2.9780 -5.7248 C 0 0 0 0 0 0 -2.1715 1.9768 -6.5053 C 0 0 0 0 0 0 -2.2200 0.6494 -6.0496 C 0 0 0 0 0 0 -1.6544 0.3112 -4.8092 C 0 0 0 0 0 0 -1.0464 1.3028 -4.0040 C 0 0 0 0 0 0 -0.9960 2.6461 -4.4635 C 0 0 0 0 0 0 -0.3374 3.7164 -3.5968 C 0 0 0 0 0 0 -0.4270 0.9918 -2.7617 N 0 0 0 0 0 0 -0.6747 -0.0185 -1.9091 C 0 0 0 0 0 0 -1.5154 -0.8956 -2.0905 O 0 0 0 0 0 0 0.1694 -0.0535 -0.6379 C 0 0 0 0 0 0 0.4996 1.5880 0.0764 S 0 0 0 0 0 0 1.5167 1.1161 1.4967 C 0 0 0 0 0 0 1.8739 2.2382 2.2385 N 0 0 0 0 0 0 1.5478 3.1466 1.9534 H 0 0 0 0 0 0 2.6445 2.1929 3.3407 C 0 0 0 0 0 0 2.9318 3.2206 3.9473 O 0 0 0 0 0 0 3.0883 0.8558 3.7216 C 0 0 0 0 0 0 2.7067 -0.2276 2.9990 C 0 0 0 0 0 0 1.9135 -0.0631 1.8525 N 0 0 0 0 0 0 3.1736 -1.5955 3.3138 C 0 0 0 0 0 0 4.4230 -1.8135 3.9390 C 0 0 0 0 0 0 4.8452 -3.1219 4.2475 C 0 0 0 0 0 0 4.0217 -4.2211 3.9380 C 0 0 0 0 0 0 2.7750 -4.0118 3.3187 C 0 0 0 0 0 0 2.3522 -2.7043 3.0091 C 0 0 0 0 0 0 -2.1374 5.0559 -5.6653 H 0 0 0 0 0 0 -0.4970 4.7764 -6.2802 H 0 0 0 0 0 0 -1.8922 4.4376 -7.2955 H 0 0 0 0 0 0 -2.6066 2.2193 -7.4643 H 0 0 0 0 0 0 -2.6855 -0.1148 -6.6546 H 0 0 0 0 0 0 -1.6901 -0.7223 -4.4984 H 0 0 0 0 0 0 0.7475 3.6278 -3.6531 H 0 0 0 0 0 0 -0.6062 4.7293 -3.8901 H 0 0 0 0 0 0 -0.6415 3.6132 -2.5549 H 0 0 0 0 0 0 0.2349 1.6739 -2.4297 H 0 0 0 0 0 0 -0.3385 -0.6660 0.1084 H 0 0 0 0 0 0 1.1146 -0.5485 -0.8621 H 0 0 0 0 0 0 3.7131 0.7532 4.5957 H 0 0 0 0 0 0 5.0748 -0.9858 4.1746 H 0 0 0 0 0 0 5.8032 -3.2821 4.7206 H 0 0 0 0 0 0 4.3461 -5.2242 4.1750 H 0 0 0 0 0 0 2.1406 -4.8535 3.0815 H 0 0 0 0 0 0 1.3909 -2.5550 2.5391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00794467 > -35.9012 > 0.000191319 > 1 > ZINC00794467-402 $$$$ ZINC00794467 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6344 1.4275 -7.0711 C 0 0 0 0 0 0 -1.3737 1.9876 -5.8678 C 0 0 0 0 0 0 -2.5136 2.7855 -6.0948 C 0 0 0 0 0 0 -3.2381 3.3152 -5.0146 C 0 0 0 0 0 0 -2.8289 3.0518 -3.6969 C 0 0 0 0 0 0 -1.6809 2.2639 -3.4467 C 0 0 0 0 0 0 -0.9485 1.7252 -4.5382 C 0 0 0 0 0 0 0.2862 0.8702 -4.2626 C 0 0 0 0 0 0 -1.2479 1.9454 -2.1296 N 0 0 0 0 0 0 -1.4965 2.5544 -0.9574 C 0 0 0 0 0 0 -2.2043 3.5495 -0.8219 O 0 0 0 0 0 0 -0.8335 1.9447 0.2746 C 0 0 0 0 0 0 0.4769 0.7284 -0.0957 S 0 0 0 0 0 0 1.0674 0.3465 1.5356 C 0 0 0 0 0 0 0.3604 0.7838 2.5646 N 0 0 0 0 0 0 0.5307 0.7002 5.6796 H 0 0 0 0 0 0 0.8249 0.4799 3.7783 C 0 0 0 0 0 0 0.1278 0.9225 4.8583 O 0 0 0 0 0 0 1.9922 -0.2676 3.9540 C 0 0 0 0 0 0 2.6589 -0.6850 2.7873 C 0 0 0 0 0 0 2.1804 -0.3637 1.5735 N 0 0 0 0 0 0 3.9028 -1.4868 2.8170 C 0 0 0 0 0 0 4.1767 -2.3699 3.8881 C 0 0 0 0 0 0 5.3659 -3.1254 3.9240 C 0 0 0 0 0 0 6.3055 -3.0082 2.8837 C 0 0 0 0 0 0 6.0509 -2.1375 1.8087 C 0 0 0 0 0 0 4.8595 -1.3859 1.7792 C 0 0 0 0 0 0 0.3691 1.8492 -7.1324 H 0 0 0 0 0 0 -0.5581 0.3420 -7.0041 H 0 0 0 0 0 0 -1.1504 1.6638 -8.0021 H 0 0 0 0 0 0 -2.8444 2.9944 -7.1021 H 0 0 0 0 0 0 -4.1143 3.9207 -5.1941 H 0 0 0 0 0 0 -3.4199 3.4591 -2.8906 H 0 0 0 0 0 0 -0.0115 -0.0935 -3.8489 H 0 0 0 0 0 0 0.8891 0.6790 -5.1477 H 0 0 0 0 0 0 0.9418 1.3649 -3.5453 H 0 0 0 0 0 0 -0.5874 1.1860 -2.0555 H 0 0 0 0 0 0 -0.4090 2.7524 0.8717 H 0 0 0 0 0 0 -1.6052 1.4705 0.8815 H 0 0 0 0 0 0 2.3806 -0.5063 4.9312 H 0 0 0 0 0 0 3.4622 -2.4837 4.6891 H 0 0 0 0 0 0 5.5556 -3.7980 4.7482 H 0 0 0 0 0 0 7.2177 -3.5874 2.9076 H 0 0 0 0 0 0 6.7669 -2.0454 1.0047 H 0 0 0 0 0 0 4.6731 -0.7205 0.9479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00794467 > -139.214 > 0.000105359 > 1 > ZINC00794467-403 $$$$ ZINC00794485 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9491 5.1504 -0.4959 C 0 0 0 0 0 0 2.7457 5.4852 0.3990 C 0 0 0 0 0 0 1.6121 5.9938 -0.3636 N 0 0 0 0 0 0 0.4944 5.3543 -0.7854 C 0 0 0 0 0 0 -0.3543 6.1716 -1.4190 N 0 0 0 0 0 0 0.2411 7.4086 -1.4369 N 0 0 0 0 0 0 1.3985 7.2533 -0.7975 C 0 0 0 0 0 0 2.5593 8.5537 -0.5144 S 0 0 0 0 0 0 1.7894 9.8590 -1.5379 C 0 0 0 0 0 0 2.5666 11.1748 -1.5954 C 0 0 0 0 0 0 2.1277 12.0944 -2.2805 O 0 0 0 0 0 0 3.6919 11.2422 -0.8623 N 0 0 0 0 0 0 4.6164 12.3102 -0.7110 C 0 0 0 0 0 0 4.7418 13.3755 -1.6331 C 0 0 0 0 0 0 5.6982 14.3882 -1.4276 C 0 0 0 0 0 0 6.5551 14.3486 -0.3027 C 0 0 0 0 0 0 6.4259 13.2869 0.6164 C 0 0 0 0 0 0 5.4724 12.2721 0.4088 C 0 0 0 0 0 0 7.5250 15.3482 -0.0174 N 0 0 0 0 0 0 8.1105 16.2220 -0.8542 C 0 0 0 0 0 0 7.9127 16.2766 -2.0644 O 0 0 0 0 0 0 9.1068 17.1824 -0.2195 C 0 0 0 0 0 0 0.1773 3.9436 -0.5563 C 0 0 0 0 0 0 1.0007 2.8445 -0.5357 C 0 0 0 0 0 0 0.3070 1.6269 -0.2680 C 0 0 0 0 0 0 -1.0388 1.8109 -0.0887 C 0 0 0 0 0 0 -1.4827 3.4888 -0.2509 S 0 0 0 0 0 0 3.6929 4.4195 -1.2627 H 0 0 0 0 0 0 4.3252 6.0398 -1.0028 H 0 0 0 0 0 0 4.7686 4.7393 0.0943 H 0 0 0 0 0 0 3.0286 6.2326 1.1410 H 0 0 0 0 0 0 2.4329 4.6111 0.9691 H 0 0 0 0 0 0 1.6709 9.4915 -2.5580 H 0 0 0 0 0 0 0.7894 10.0720 -1.1583 H 0 0 0 0 0 0 3.8651 10.4130 -0.3133 H 0 0 0 0 0 0 4.1183 13.4372 -2.5125 H 0 0 0 0 0 0 5.7509 15.1912 -2.1478 H 0 0 0 0 0 0 7.0632 13.2349 1.4867 H 0 0 0 0 0 0 5.4001 11.4668 1.1248 H 0 0 0 0 0 0 7.8519 15.3788 0.9341 H 0 0 0 0 0 0 9.9461 16.6358 0.2101 H 0 0 0 0 0 0 9.4987 17.8707 -0.9692 H 0 0 0 0 0 0 8.6282 17.7713 0.5629 H 0 0 0 0 0 0 2.0654 2.8653 -0.7088 H 0 0 0 0 0 0 0.8123 0.6725 -0.2211 H 0 0 0 0 0 0 -1.7993 1.0715 0.1206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC00794485 > -4.62928 > 0.000111547 > 1 > ZINC00794485-404 $$$$ ZINC00795131 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1677 6.2647 1.5214 C 0 0 0 0 0 0 -3.1370 5.3076 1.1187 O 0 0 0 0 0 0 -2.6987 4.1012 0.6118 C 0 0 0 0 0 0 -1.3344 3.7276 0.5332 C 0 0 0 0 0 0 -0.9565 2.4734 -0.0048 C 0 0 0 0 0 0 -1.9427 1.5690 -0.4536 C 0 0 0 0 0 0 -3.3050 1.9416 -0.3716 C 0 0 0 0 0 0 -3.6762 3.1930 0.1530 C 0 0 0 0 0 0 -5.3532 3.6003 0.2315 Cl 0 0 0 0 0 0 -1.5033 0.3565 -0.9495 O 0 0 0 0 0 0 -2.4682 -0.5418 -1.4788 C 0 0 0 0 0 0 0.3861 2.0226 -0.1152 N 0 0 0 0 0 0 1.5424 2.6948 0.0027 C 0 0 0 0 0 0 1.6355 3.8909 0.2645 O 0 0 0 0 0 0 2.8122 1.8762 -0.2076 C 0 0 0 0 0 0 3.3910 2.0630 -1.6273 C 0 0 1 0 0 0 3.1227 3.0547 -1.9977 H 0 0 0 0 0 0 4.9263 2.0406 -1.5819 C 0 0 0 0 0 0 5.5379 3.0447 -1.2339 O 0 0 0 0 0 0 5.6019 0.9209 -1.8778 N 0 0 0 0 0 0 5.0784 -0.3417 -2.2559 C 0 0 0 0 0 0 5.9385 -1.4595 -2.2163 C 0 0 0 0 0 0 5.4693 -2.7314 -2.5998 C 0 0 0 0 0 0 4.1393 -2.8925 -3.0343 C 0 0 0 0 0 0 3.2779 -1.7799 -3.0864 C 0 0 0 0 0 0 3.7450 -0.5103 -2.6974 C 0 0 0 0 0 0 2.6630 0.8697 -2.7914 S 0 0 0 0 0 0 -2.6743 7.1694 1.8572 H 0 0 0 0 0 0 -1.5657 5.8971 2.3535 H 0 0 0 0 0 0 -1.5118 6.5426 0.6950 H 0 0 0 0 0 0 -0.5764 4.4022 0.8928 H 0 0 0 0 0 0 -4.0935 1.2850 -0.7030 H 0 0 0 0 0 0 -3.1724 -0.8678 -0.7121 H 0 0 0 0 0 0 -3.0175 -0.0948 -2.3086 H 0 0 0 0 0 0 -1.9628 -1.4293 -1.8596 H 0 0 0 0 0 0 0.4611 1.0611 -0.4154 H 0 0 0 0 0 0 3.5239 2.2154 0.5477 H 0 0 0 0 0 0 2.6339 0.8221 0.0058 H 0 0 0 0 0 0 6.6004 0.9950 -1.7717 H 0 0 0 0 0 0 6.9630 -1.3525 -1.8899 H 0 0 0 0 0 0 6.1322 -3.5844 -2.5647 H 0 0 0 0 0 0 3.7811 -3.8673 -3.3332 H 0 0 0 0 0 0 2.2602 -1.8989 -3.4285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC00795131 > 16_S_27_18_15_17 > -1.69455 > 0.000152261 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC00795131-405 $$$$ ZINC00795132 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.1971 4.0015 1.7329 C 0 0 0 0 0 0 2.7673 2.7680 1.1747 O 0 0 0 0 0 0 1.5033 2.7000 0.6250 C 0 0 0 0 0 0 0.5754 3.7703 0.6460 C 0 0 0 0 0 0 -0.7046 3.6313 0.0565 C 0 0 0 0 0 0 -1.0784 2.4107 -0.5454 C 0 0 0 0 0 0 -0.1523 1.3413 -0.5629 C 0 0 0 0 0 0 1.1225 1.4866 0.0138 C 0 0 0 0 0 0 2.2167 0.1507 -0.0337 Cl 0 0 0 0 0 0 -2.3486 2.3398 -1.0845 O 0 0 0 0 0 0 -2.7243 1.1500 -1.7638 C 0 0 0 0 0 0 -1.6917 4.6527 0.0383 N 0 0 0 0 0 0 -1.5926 5.9638 0.3105 C 0 0 0 0 0 0 -0.5630 6.5313 0.6651 O 0 0 0 0 0 0 -2.8767 6.7733 0.1600 C 0 0 0 0 0 0 -2.9253 7.5344 -1.1830 C 0 0 2 0 0 0 -1.9068 7.7627 -1.5044 H 0 0 0 0 0 0 -3.6145 8.8946 -0.9979 C 0 0 0 0 0 0 -2.9855 9.8342 -0.5236 O 0 0 0 0 0 0 -4.9089 9.0523 -1.3099 N 0 0 0 0 0 0 -5.8082 8.0840 -1.8246 C 0 0 0 0 0 0 -7.1895 8.3695 -1.7862 C 0 0 0 0 0 0 -8.1207 7.4464 -2.3018 C 0 0 0 0 0 0 -7.6763 6.2357 -2.8676 C 0 0 0 0 0 0 -6.2989 5.9483 -2.9189 C 0 0 0 0 0 0 -5.3689 6.8678 -2.3982 C 0 0 0 0 0 0 -3.6538 6.5026 -2.4922 S 0 0 0 0 0 0 3.1823 4.8029 0.9927 H 0 0 0 0 0 0 2.5838 4.2875 2.5885 H 0 0 0 0 0 0 4.2235 3.8982 2.0847 H 0 0 0 0 0 0 0.8440 4.6981 1.1216 H 0 0 0 0 0 0 -0.3921 0.3907 -1.0120 H 0 0 0 0 0 0 -3.7335 1.2648 -2.1591 H 0 0 0 0 0 0 -2.0625 0.9451 -2.6065 H 0 0 0 0 0 0 -2.7303 0.2915 -1.0908 H 0 0 0 0 0 0 -2.5823 4.3410 -0.3220 H 0 0 0 0 0 0 -3.7532 6.1362 0.2797 H 0 0 0 0 0 0 -2.8997 7.4701 1.0002 H 0 0 0 0 0 0 -5.2793 9.9663 -1.1070 H 0 0 0 0 0 0 -7.5470 9.2956 -1.3598 H 0 0 0 0 0 0 -9.1777 7.6694 -2.2671 H 0 0 0 0 0 0 -8.3905 5.5300 -3.2677 H 0 0 0 0 0 0 -5.9547 5.0248 -3.3612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC00795132 > 16_R_27_18_15_17 > -1.69455 > 0.00013704 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC00795132-406 $$$$ ZINC00795192 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.2289 0.0245 -2.3816 C 0 0 0 0 0 0 0.4987 1.3881 -2.0907 O 0 0 0 0 0 0 0.0873 1.8871 -0.8740 C 0 0 0 0 0 0 -0.5820 1.1264 0.1151 C 0 0 0 0 0 0 -0.9597 1.7237 1.3322 C 0 0 0 0 0 0 -0.6802 3.0810 1.5764 C 0 0 0 0 0 0 -0.0215 3.8586 0.5947 C 0 0 0 0 0 0 0.3616 3.2455 -0.6177 C 0 0 0 0 0 0 0.3141 5.2310 0.7618 N 0 0 0 0 0 0 -0.1398 6.1277 1.6568 C 0 0 0 0 0 0 -0.9700 5.8846 2.5280 O 0 0 0 0 0 0 0.4279 7.5477 1.5734 C 0 0 0 0 0 0 1.3016 7.9430 0.0193 S 0 0 0 0 0 0 2.0052 9.5589 0.2469 C 0 0 0 0 0 0 2.9838 10.0622 -0.5366 C 0 0 0 0 0 0 3.5431 11.4586 -0.2970 C 0 0 2 0 0 0 4.6215 11.3782 -0.4426 H 0 0 0 0 0 0 3.3083 11.9204 1.1643 C 0 0 0 0 0 0 1.9639 11.4599 1.7439 C 0 0 0 0 0 0 1.4043 12.1084 2.6195 O 0 0 0 0 0 0 1.4530 10.3029 1.2969 N 0 0 0 0 0 0 3.0217 12.4801 -1.3037 C 0 0 0 0 0 0 1.6393 12.5982 -1.5767 C 0 0 0 0 0 0 1.1771 13.5496 -2.5070 C 0 0 0 0 0 0 2.0897 14.3899 -3.1702 C 0 0 0 0 0 0 3.4661 14.2800 -2.9015 C 0 0 0 0 0 0 3.9312 13.3301 -1.9709 C 0 0 0 0 0 0 1.6441 15.3032 -4.0638 F 0 0 0 0 0 0 3.5789 9.2939 -1.5843 C 0 0 0 0 0 0 4.0878 8.6633 -2.4103 N 0 0 0 0 0 0 0.6099 -0.2136 -3.3746 H 0 0 0 0 0 0 0.7228 -0.6400 -1.6713 H 0 0 0 0 0 0 -0.8429 -0.1786 -2.3826 H 0 0 0 0 0 0 -0.8149 0.0830 -0.0329 H 0 0 0 0 0 0 -1.4656 1.1380 2.0857 H 0 0 0 0 0 0 -0.9765 3.4974 2.5274 H 0 0 0 0 0 0 0.8725 3.8163 -1.3792 H 0 0 0 0 0 0 0.9492 5.6097 0.0750 H 0 0 0 0 0 0 -0.3975 8.2470 1.7087 H 0 0 0 0 0 0 1.1103 7.6844 2.4128 H 0 0 0 0 0 0 4.0751 11.4836 1.8044 H 0 0 0 0 0 0 3.4132 13.0020 1.2594 H 0 0 0 0 0 0 0.5943 9.9907 1.7226 H 0 0 0 0 0 0 0.9199 11.9679 -1.0754 H 0 0 0 0 0 0 0.1211 13.6407 -2.7146 H 0 0 0 0 0 0 4.1624 14.9286 -3.4124 H 0 0 0 0 0 0 4.9919 13.2620 -1.7760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC00795192 > 16_R_15_22_18_17 > 20.5847 > 7.19932e-05 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC00795192-407 $$$$ ZINC00795194 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4068 0.1655 -2.2335 C 0 0 0 0 0 0 1.4134 1.5299 -1.8394 O 0 0 0 0 0 0 0.4719 1.9468 -0.9238 C 0 0 0 0 0 0 -0.5048 1.1021 -0.3431 C 0 0 0 0 0 0 -1.4242 1.6196 0.5884 C 0 0 0 0 0 0 -1.3845 2.9792 0.9488 C 0 0 0 0 0 0 -0.4207 3.8397 0.3715 C 0 0 0 0 0 0 0.5016 3.3066 -0.5549 C 0 0 0 0 0 0 -0.2971 5.2225 0.6839 N 0 0 0 0 0 0 -1.1379 6.0413 1.3427 C 0 0 0 0 0 0 -2.2242 5.7021 1.8031 O 0 0 0 0 0 0 -0.7084 7.5024 1.5096 C 0 0 0 0 0 0 0.9727 7.8966 0.9133 S 0 0 0 0 0 0 1.1454 9.6603 1.0491 C 0 0 0 0 0 0 2.1287 10.3605 0.4425 C 0 0 0 0 0 0 2.2310 11.8720 0.6010 C 0 0 1 0 0 0 2.4951 12.2590 -0.3844 H 0 0 0 0 0 0 0.8659 12.4953 0.9902 C 0 0 0 0 0 0 0.0420 11.6197 1.9439 C 0 0 0 0 0 0 -0.7591 12.1230 2.7220 O 0 0 0 0 0 0 0.1922 10.2894 1.8597 N 0 0 0 0 0 0 3.3381 12.2867 1.5659 C 0 0 0 0 0 0 3.4468 11.7022 2.8489 C 0 0 0 0 0 0 4.4739 12.1004 3.7269 C 0 0 0 0 0 0 5.3983 13.0845 3.3319 C 0 0 0 0 0 0 5.2945 13.6724 2.0582 C 0 0 0 0 0 0 4.2678 13.2767 1.1784 C 0 0 0 0 0 0 6.3845 13.4658 4.1764 F 0 0 0 0 0 0 3.0810 9.7307 -0.4168 C 0 0 0 0 0 0 3.8338 9.2310 -1.1399 N 0 0 0 0 0 0 2.2040 -0.0037 -2.9572 H 0 0 0 0 0 0 1.5868 -0.4956 -1.3847 H 0 0 0 0 0 0 0.4648 -0.1069 -2.7114 H 0 0 0 0 0 0 -0.5690 0.0540 -0.5924 H 0 0 0 0 0 0 -2.1646 0.9703 1.0322 H 0 0 0 0 0 0 -2.1015 3.3313 1.6748 H 0 0 0 0 0 0 1.2511 3.9415 -1.0042 H 0 0 0 0 0 0 0.5361 5.6729 0.3353 H 0 0 0 0 0 0 -1.4297 8.1234 0.9772 H 0 0 0 0 0 0 -0.7827 7.7531 2.5679 H 0 0 0 0 0 0 0.9915 13.4963 1.4053 H 0 0 0 0 0 0 0.2582 12.6130 0.0927 H 0 0 0 0 0 0 -0.3946 9.7275 2.4562 H 0 0 0 0 0 0 2.7451 10.9491 3.1757 H 0 0 0 0 0 0 4.5562 11.6550 4.7073 H 0 0 0 0 0 0 6.0060 14.4284 1.7605 H 0 0 0 0 0 0 4.2029 13.7413 0.2049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC00795194 > 16_S_15_22_18_17 > 20.6147 > 0.000134564 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC00795194-408 $$$$ ZINC00795195 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5125 0.3672 -1.3900 C 0 0 0 0 0 0 0.1894 -0.3688 -0.2194 O 0 0 0 0 0 0 -1.1143 -0.7783 -0.0475 C 0 0 0 0 0 0 -2.1650 -0.5022 -0.9557 C 0 0 0 0 0 0 -3.4707 -0.9619 -0.6968 C 0 0 0 0 0 0 -3.7547 -1.7097 0.4648 C 0 0 0 0 0 0 -2.7075 -1.9774 1.3776 C 0 0 0 0 0 0 -1.4033 -1.5162 1.1161 C 0 0 0 0 0 0 -5.1015 -2.1217 0.6576 N 0 0 0 0 0 0 -5.6088 -3.0492 1.4904 C 0 0 0 0 0 0 -4.9429 -3.7312 2.2640 O 0 0 0 0 0 0 -7.1258 -3.2570 1.4615 C 0 0 0 0 0 0 -7.9670 -2.5901 -0.0157 S 0 0 0 0 0 0 -9.7082 -2.7777 0.2828 C 0 0 0 0 0 0 -10.6575 -2.1017 -0.4005 C 0 0 0 0 0 0 -12.1373 -2.3100 -0.1057 C 0 0 2 0 0 0 -12.5924 -1.3190 -0.1434 H 0 0 0 0 0 0 -12.3579 -2.8644 1.3253 C 0 0 0 0 0 0 -11.2796 -3.8621 1.7696 C 0 0 0 0 0 0 -11.5355 -4.7387 2.5858 O 0 0 0 0 0 0 -10.0424 -3.7085 1.2741 N 0 0 0 0 0 0 -12.8292 -3.1704 -1.1591 C 0 0 0 0 0 0 -12.2831 -4.4101 -1.5645 C 0 0 0 0 0 0 -12.9381 -5.1917 -2.5363 C 0 0 0 0 0 0 -14.1420 -4.7431 -3.1091 C 0 0 0 0 0 0 -14.6927 -3.5122 -2.7084 C 0 0 0 0 0 0 -14.0403 -2.7289 -1.7361 C 0 0 0 0 0 0 -14.7698 -5.4948 -4.0428 F 0 0 0 0 0 0 -10.3205 -1.1227 -1.3853 C 0 0 0 0 0 0 -10.0451 -0.3050 -2.1566 N 0 0 0 0 0 0 1.5754 0.6085 -1.3808 H 0 0 0 0 0 0 0.3140 -0.2122 -2.2927 H 0 0 0 0 0 0 -0.0384 1.3076 -1.4343 H 0 0 0 0 0 0 -1.9956 0.0618 -1.8598 H 0 0 0 0 0 0 -4.2517 -0.7357 -1.4079 H 0 0 0 0 0 0 -2.8755 -2.5285 2.2903 H 0 0 0 0 0 0 -0.6123 -1.7298 1.8198 H 0 0 0 0 0 0 -5.7797 -1.6966 0.0435 H 0 0 0 0 0 0 -7.3206 -4.3274 1.5330 H 0 0 0 0 0 0 -7.5441 -2.7906 2.3540 H 0 0 0 0 0 0 -12.3146 -2.0406 2.0381 H 0 0 0 0 0 0 -13.3503 -3.3050 1.4305 H 0 0 0 0 0 0 -9.3352 -4.3424 1.6123 H 0 0 0 0 0 0 -11.3632 -4.7774 -1.1343 H 0 0 0 0 0 0 -12.5218 -6.1393 -2.8450 H 0 0 0 0 0 0 -15.6181 -3.1732 -3.1503 H 0 0 0 0 0 0 -14.4799 -1.7874 -1.4394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC00795195 > 16_R_15_22_18_17 > 15.6725 > 9.61767e-05 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC00795195-409 $$$$ ZINC00795197 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0115 0.9898 0.8001 C 0 0 0 0 0 0 0.7051 -0.3658 0.5091 O 0 0 0 0 0 0 1.0520 -0.8601 -0.7288 C 0 0 0 0 0 0 1.7106 -0.1097 -1.7329 C 0 0 0 0 0 0 2.0272 -0.6997 -2.9718 C 0 0 0 0 0 0 1.6894 -2.0430 -3.2379 C 0 0 0 0 0 0 1.0404 -2.7962 -2.2315 C 0 0 0 0 0 0 0.7255 -2.2035 -0.9940 C 0 0 0 0 0 0 2.0592 -2.5652 -4.5073 N 0 0 0 0 0 0 1.6419 -3.6795 -5.1362 C 0 0 0 0 0 0 0.8204 -4.4708 -4.6822 O 0 0 0 0 0 0 2.2439 -3.9692 -6.5143 C 0 0 0 0 0 0 3.0524 -2.5425 -7.3174 S 0 0 0 0 0 0 3.8291 -3.1781 -8.7834 C 0 0 0 0 0 0 4.8032 -2.5239 -9.4528 C 0 0 0 0 0 0 5.4272 -3.1154 -10.7100 C 0 0 1 0 0 0 6.4965 -2.9105 -10.6385 H 0 0 0 0 0 0 5.2551 -4.6555 -10.7579 C 0 0 0 0 0 0 3.9113 -5.1403 -10.1970 C 0 0 0 0 0 0 3.4055 -6.1820 -10.5958 O 0 0 0 0 0 0 3.3402 -4.4138 -9.2246 N 0 0 0 0 0 0 4.9193 -2.4492 -11.9856 C 0 0 0 0 0 0 3.5353 -2.2787 -12.2203 C 0 0 0 0 0 0 3.0856 -1.6640 -13.4052 C 0 0 0 0 0 0 4.0125 -1.2165 -14.3641 C 0 0 0 0 0 0 5.3907 -1.3855 -14.1388 C 0 0 0 0 0 0 5.8433 -2.0008 -12.9550 C 0 0 0 0 0 0 3.5790 -0.6258 -15.5018 F 0 0 0 0 0 0 5.3324 -1.2817 -8.9849 C 0 0 0 0 0 0 5.7840 -0.2941 -8.5849 N 0 0 0 0 0 0 2.0865 1.1716 0.7658 H 0 0 0 0 0 0 0.5068 1.6693 0.1119 H 0 0 0 0 0 0 0.6694 1.2274 1.8073 H 0 0 0 0 0 0 1.9848 0.9222 -1.5775 H 0 0 0 0 0 0 2.5299 -0.1024 -3.7184 H 0 0 0 0 0 0 0.7775 -3.8328 -2.3773 H 0 0 0 0 0 0 0.2273 -2.7888 -0.2351 H 0 0 0 0 0 0 2.6899 -1.9924 -5.0476 H 0 0 0 0 0 0 2.9694 -4.7751 -6.3993 H 0 0 0 0 0 0 1.4466 -4.3399 -7.1589 H 0 0 0 0 0 0 5.4068 -5.0397 -11.7676 H 0 0 0 0 0 0 6.0225 -5.1200 -10.1381 H 0 0 0 0 0 0 2.4822 -4.7712 -8.8342 H 0 0 0 0 0 0 2.8054 -2.6197 -11.5011 H 0 0 0 0 0 0 2.0285 -1.5350 -13.5852 H 0 0 0 0 0 0 6.0979 -1.0415 -14.8790 H 0 0 0 0 0 0 6.9057 -2.1240 -12.8008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC00795197 > 16_S_15_22_18_17 > 15.6725 > 0.000156585 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC00795197-410 $$$$ ZINC00795363 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.4720 -4.5677 -0.7365 C 0 0 0 0 0 0 -5.4429 -3.4907 -1.0137 C 0 0 0 0 0 0 -5.4322 -2.8278 -2.2576 C 0 0 0 0 0 0 -4.4750 -1.8283 -2.5172 C 0 0 0 0 0 0 -3.5132 -1.4653 -1.5519 C 0 0 0 0 0 0 -3.5396 -2.1506 -0.3013 C 0 0 0 0 0 0 -4.4906 -3.1521 -0.0318 C 0 0 0 0 0 0 -2.2512 -1.5410 0.7347 S 0 0 0 0 0 0 -1.8083 -0.4209 -0.5571 C 0 0 0 0 0 0 -2.5178 -0.5047 -1.6899 N 0 0 0 0 0 0 -0.7127 0.4595 -0.3910 N 0 0 0 0 0 0 -0.4006 1.5703 -1.0774 C 0 0 0 0 0 0 -1.1071 2.1120 -1.9249 O 0 0 0 0 0 0 0.8875 2.2063 -0.6457 C 0 0 0 0 0 0 2.0394 1.4225 -0.4054 C 0 0 0 0 0 0 3.2483 2.0382 -0.0293 C 0 0 0 0 0 0 3.3144 3.4374 0.1100 C 0 0 0 0 0 0 2.1712 4.2313 -0.1187 C 0 0 0 0 0 0 0.9644 3.6093 -0.5159 C 0 0 0 0 0 0 2.3032 5.6383 0.0107 N 0 0 0 0 0 0 1.3653 6.5272 0.3773 C 0 0 0 0 0 0 0.2215 6.2273 0.7130 O 0 0 0 0 0 0 1.7968 7.9998 0.3990 C 0 0 0 0 0 0 0.9417 8.8237 -0.5781 C 0 0 0 0 0 0 1.7081 8.5659 1.8261 C 0 0 0 0 0 0 -6.7326 -4.5974 0.3219 H 0 0 0 0 0 0 -7.3880 -4.3869 -1.3003 H 0 0 0 0 0 0 -6.0818 -5.5449 -1.0224 H 0 0 0 0 0 0 -6.1571 -3.0822 -3.0182 H 0 0 0 0 0 0 -4.4653 -1.3175 -3.4676 H 0 0 0 0 0 0 -4.4821 -3.6512 0.9258 H 0 0 0 0 0 0 -0.0962 0.2542 0.3765 H 0 0 0 0 0 0 2.0106 0.3494 -0.5313 H 0 0 0 0 0 0 4.1294 1.4376 0.1452 H 0 0 0 0 0 0 4.2500 3.8934 0.3991 H 0 0 0 0 0 0 0.0828 4.1993 -0.7286 H 0 0 0 0 0 0 3.2259 6.0127 -0.1347 H 0 0 0 0 0 0 2.8357 8.0662 0.0734 H 0 0 0 0 0 0 -0.1089 8.8230 -0.2829 H 0 0 0 0 0 0 1.2748 9.8607 -0.6172 H 0 0 0 0 0 0 0.9973 8.4203 -1.5900 H 0 0 0 0 0 0 2.3086 7.9802 2.5232 H 0 0 0 0 0 0 2.0656 9.5948 1.8654 H 0 0 0 0 0 0 0.6800 8.5576 2.1919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00795363 > -8.49848 > 4.42943e-05 > 1 > ZINC00795363-411 $$$$ ZINC00795388 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.3236 -1.1369 -2.1270 C 0 0 0 0 0 0 5.1383 -0.2759 -2.6025 C 0 0 0 0 0 0 5.4067 0.2027 -4.0399 C 0 0 0 0 0 0 4.9659 0.9577 -1.6952 C 0 0 0 0 0 0 3.9109 -1.0963 -2.6461 N 0 0 2 0 0 0 2.9820 -1.5550 -1.2619 S 0 0 0 0 0 0 3.9061 -1.7891 -0.1433 O 0 0 0 0 0 0 2.0726 -2.6140 -1.7192 O 0 0 0 0 0 0 2.0075 -0.0924 -0.9138 C 0 0 0 0 0 0 1.2374 0.4801 -1.9425 C 0 0 0 0 0 0 0.4845 1.6434 -1.6876 C 0 0 0 0 0 0 0.5100 2.2460 -0.4099 C 0 0 0 0 0 0 1.2826 1.6541 0.6212 C 0 0 0 0 0 0 2.0329 0.4886 0.3674 C 0 0 0 0 0 0 -0.2854 3.4079 -0.2220 N 0 0 0 0 0 0 -0.1786 4.3710 0.7113 C 0 0 0 0 0 0 0.7177 4.4194 1.5498 O 0 0 0 0 0 0 -1.1832 5.4535 0.6271 C 0 0 0 0 0 0 -1.0693 6.8019 0.8795 C 0 0 0 0 0 0 -2.3239 7.5045 0.7186 C 0 0 0 0 0 0 -2.6584 8.8717 0.8681 C 0 0 0 0 0 0 -3.9658 9.3497 0.6561 C 0 0 0 0 0 0 -4.9862 8.4577 0.2828 C 0 0 0 0 0 0 -4.6967 7.0910 0.1231 C 0 0 0 0 0 0 -3.3862 6.6233 0.3368 C 0 0 0 0 0 0 -2.8068 4.9703 0.1958 S 0 0 0 0 0 0 0.3333 7.6637 1.3207 Cl 0 0 0 0 0 0 6.4473 -2.0294 -2.7413 H 0 0 0 0 0 0 7.2592 -0.5784 -2.1737 H 0 0 0 0 0 0 6.2061 -1.4655 -1.0945 H 0 0 0 0 0 0 4.5800 0.8043 -4.4205 H 0 0 0 0 0 0 6.3063 0.8174 -4.0930 H 0 0 0 0 0 0 5.5462 -0.6343 -4.7252 H 0 0 0 0 0 0 4.8316 0.6813 -0.6493 H 0 0 0 0 0 0 5.8474 1.5986 -1.7352 H 0 0 0 0 0 0 4.1131 1.5668 -1.9963 H 0 0 0 0 0 0 3.9992 -1.9074 -3.2557 H 0 0 0 0 0 0 1.2344 0.0179 -2.9189 H 0 0 0 0 0 0 -0.1029 2.0709 -2.4872 H 0 0 0 0 0 0 1.3119 2.0724 1.6168 H 0 0 0 0 0 0 2.6291 0.0389 1.1483 H 0 0 0 0 0 0 -1.0167 3.5626 -0.8971 H 0 0 0 0 0 0 -1.8779 9.5603 1.1566 H 0 0 0 0 0 0 -4.1850 10.4012 0.7815 H 0 0 0 0 0 0 -5.9915 8.8238 0.1216 H 0 0 0 0 0 0 -5.4763 6.3989 -0.1606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC00795388 > 4.09329 > 0.000106853 > 1 > 5_R_6_2_37 > 5_R_6_2_37 > ZINC00795388-412 $$$$ ZINC00796584 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.7740 -1.0411 4.1573 C 0 0 0 0 0 0 -4.1921 -1.5671 3.8799 C 0 0 0 0 0 0 -4.9519 -0.8021 2.7723 C 0 0 1 0 0 0 -4.9386 0.2577 3.0305 H 0 0 0 0 0 0 -4.3189 -0.9690 1.3771 C 0 0 0 0 0 0 -3.8693 -2.0626 1.0412 O 0 0 0 0 0 0 -4.3005 0.1292 0.6023 N 0 0 0 0 0 0 -3.9984 0.2804 -0.7769 C 0 0 0 0 0 0 -3.6285 -0.7812 -1.6374 C 0 0 0 0 0 0 -3.3897 -0.5355 -3.0018 C 0 0 0 0 0 0 -3.5208 0.7664 -3.5160 C 0 0 0 0 0 0 -3.8878 1.8259 -2.6658 C 0 0 0 0 0 0 -4.1283 1.5911 -1.2893 C 0 0 0 0 0 0 -4.4963 2.5754 -0.3941 O 0 0 0 0 0 0 -4.6712 3.8974 -0.8805 C 0 0 0 0 0 0 -6.7039 -1.3044 2.7531 S 0 0 0 0 0 0 -7.2678 -0.3117 1.3998 C 0 0 0 0 0 0 -7.5634 -0.9821 0.2823 N 0 0 0 0 0 0 -7.7866 -0.1083 -0.7394 C 0 0 0 0 0 0 -7.7438 1.3059 -0.6047 C 0 0 0 0 0 0 -8.0249 1.8465 -1.9102 C 0 0 0 0 0 0 -8.1387 3.1464 -2.4548 C 0 0 0 0 0 0 -8.4170 3.3382 -3.8221 C 0 0 0 0 0 0 -8.5885 2.2282 -4.6705 C 0 0 0 0 0 0 -8.4853 0.9239 -4.1527 C 0 0 0 0 0 0 -8.2081 0.7314 -2.7851 C 0 0 0 0 0 0 -8.0645 -0.4467 -2.0550 N 0 0 0 0 0 0 -8.1298 -1.3893 -2.4081 H 0 0 0 0 0 0 -7.4705 1.8547 0.5878 N 0 0 0 0 0 0 -7.2067 1.0159 1.6055 N 0 0 0 0 0 0 -2.1283 -1.1509 3.2851 H 0 0 0 0 0 0 -2.7885 0.0127 4.4364 H 0 0 0 0 0 0 -2.3115 -1.5939 4.9753 H 0 0 0 0 0 0 -4.7664 -1.5104 4.8050 H 0 0 0 0 0 0 -4.1426 -2.6278 3.6277 H 0 0 0 0 0 0 -4.6482 0.9814 1.0232 H 0 0 0 0 0 0 -3.5277 -1.7945 -1.2810 H 0 0 0 0 0 0 -3.1075 -1.3504 -3.6526 H 0 0 0 0 0 0 -3.3388 0.9535 -4.5645 H 0 0 0 0 0 0 -3.9794 2.8109 -3.0961 H 0 0 0 0 0 0 -3.7377 4.3032 -1.2724 H 0 0 0 0 0 0 -5.4375 3.9412 -1.6548 H 0 0 0 0 0 0 -4.9944 4.5407 -0.0622 H 0 0 0 0 0 0 -8.0087 4.0013 -1.8073 H 0 0 0 0 0 0 -8.5004 4.3395 -4.2200 H 0 0 0 0 0 0 -8.8025 2.3778 -5.7191 H 0 0 0 0 0 0 -8.6202 0.0753 -4.8078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 30 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END > ZINC00796584 > 3_S_16_5_2_4 > -3.23293 > 9.59148e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00796584-413 $$$$ ZINC00796585 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4955 7.0537 5.3129 C 0 0 0 0 0 0 -2.4648 5.9571 4.8433 C 0 0 0 0 0 0 -2.0583 4.5362 5.2934 C 0 0 2 0 0 0 -1.0058 4.3935 5.0449 H 0 0 0 0 0 0 -2.8626 3.4509 4.5534 C 0 0 0 0 0 0 -4.0494 3.6448 4.2984 O 0 0 0 0 0 0 -2.1871 2.3383 4.2177 N 0 0 0 0 0 0 -2.6528 1.0886 3.7301 C 0 0 0 0 0 0 -4.0164 0.7668 3.5265 C 0 0 0 0 0 0 -4.3815 -0.5160 3.0794 C 0 0 0 0 0 0 -3.3920 -1.4849 2.8369 C 0 0 0 0 0 0 -2.0351 -1.1717 3.0388 C 0 0 0 0 0 0 -1.6550 0.1178 3.4865 C 0 0 0 0 0 0 -0.3477 0.4987 3.7133 O 0 0 0 0 0 0 0.6792 -0.4585 3.5034 C 0 0 0 0 0 0 -2.2163 4.3540 7.1022 S 0 0 0 0 0 0 -1.7409 2.6566 7.2592 C 0 0 0 0 0 0 -2.7266 1.8140 7.5819 N 0 0 0 0 0 0 -2.2908 0.5268 7.4802 C 0 0 0 0 0 0 -0.9670 0.1581 7.1172 C 0 0 0 0 0 0 -0.9315 -1.2821 7.1208 C 0 0 0 0 0 0 0.0548 -2.2622 6.8639 C 0 0 0 0 0 0 -0.2496 -3.6353 6.9413 C 0 0 0 0 0 0 -1.5506 -4.0523 7.2799 C 0 0 0 0 0 0 -2.5494 -3.0972 7.5451 C 0 0 0 0 0 0 -2.2453 -1.7239 7.4690 C 0 0 0 0 0 0 -3.0551 -0.6113 7.6881 N 0 0 0 0 0 0 -4.0323 -0.6139 7.9379 H 0 0 0 0 0 0 -0.0591 1.1080 6.8503 N 0 0 0 0 0 0 -0.4719 2.3870 6.9054 N 0 0 0 0 0 0 -1.4520 7.1097 6.4010 H 0 0 0 0 0 0 -0.4847 6.8738 4.9461 H 0 0 0 0 0 0 -1.8117 8.0311 4.9479 H 0 0 0 0 0 0 -2.5268 5.9904 3.7542 H 0 0 0 0 0 0 -3.4698 6.1808 5.2050 H 0 0 0 0 0 0 -1.1953 2.3356 4.4205 H 0 0 0 0 0 0 -4.8037 1.4807 3.7128 H 0 0 0 0 0 0 -5.4240 -0.7544 2.9254 H 0 0 0 0 0 0 -3.6738 -2.4704 2.4951 H 0 0 0 0 0 0 -1.3044 -1.9411 2.8440 H 0 0 0 0 0 0 0.5458 -1.3349 4.1381 H 0 0 0 0 0 0 1.6414 -0.0135 3.7565 H 0 0 0 0 0 0 0.7229 -0.7716 2.4595 H 0 0 0 0 0 0 1.0549 -1.9468 6.6043 H 0 0 0 0 0 0 0.5176 -4.3696 6.7416 H 0 0 0 0 0 0 -1.7817 -5.1063 7.3392 H 0 0 0 0 0 0 -3.5458 -3.4228 7.8070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 30 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END > ZINC00796585 > 3_R_16_5_2_4 > -3.13858 > 6.27177e-05 > 1 > 3_R_16_5_2_4 > 3_R_16_5_2_4 > ZINC00796585-414 $$$$ ZINC00796603 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 7.9633 4.7644 1.3643 C 0 0 0 0 0 0 6.5694 4.5030 1.7257 N 0 0 0 0 0 0 5.6004 4.3339 0.7000 C 0 0 0 0 0 0 4.3152 4.0930 1.0525 C 0 0 0 0 0 0 3.8953 3.9891 2.4490 C 0 0 0 0 0 0 2.7382 3.7585 2.7898 O 0 0 0 0 0 0 4.8999 4.1678 3.3268 N 0 0 0 0 0 0 4.6623 4.1065 4.3020 H 0 0 0 0 0 0 6.2050 4.4175 3.0433 C 0 0 0 0 0 0 7.0086 4.5567 3.9632 O 0 0 0 0 0 0 3.5766 3.9493 -0.1206 N 0 0 0 0 0 0 4.4938 4.1338 -1.1037 C 0 0 0 0 0 0 5.7397 4.3520 -0.6812 N 0 0 0 0 0 0 4.1530 4.0585 -2.4486 N 0 0 0 0 0 0 3.3743 5.0388 -3.2020 C 0 0 0 0 0 0 3.2816 4.5401 -4.6401 C 0 0 0 0 0 0 4.6074 3.8257 -4.8147 C 0 0 0 0 0 0 4.8548 3.2336 -3.4283 C 0 0 0 0 0 0 2.1625 3.6150 -0.2451 C 0 0 0 0 0 0 1.9407 2.1011 -0.1593 C 0 0 0 0 0 0 0.1860 1.6749 -0.3496 S 0 0 0 0 0 0 0.2965 -0.0703 -0.1728 C 0 0 0 0 0 0 -0.8223 -0.8079 -0.1515 N 0 0 0 0 0 0 -1.7457 -0.4176 -0.2272 H 0 0 0 0 0 0 -0.4399 -2.1282 -0.0063 C 0 0 0 0 0 0 -1.1336 -3.3482 0.0820 C 0 0 0 0 0 0 -0.3963 -4.5403 0.2299 C 0 0 0 0 0 0 1.0135 -4.5006 0.2874 C 0 0 0 0 0 0 1.6988 -3.2694 0.1978 C 0 0 0 0 0 0 0.9832 -2.0632 0.0496 C 0 0 0 0 0 0 1.4314 -0.7581 -0.0577 N 0 0 0 0 0 0 8.3062 5.6973 1.8136 H 0 0 0 0 0 0 8.6055 3.9594 1.7235 H 0 0 0 0 0 0 8.1062 4.8465 0.2867 H 0 0 0 0 0 0 2.3859 5.2170 -2.7825 H 0 0 0 0 0 0 3.9099 5.9891 -3.1697 H 0 0 0 0 0 0 3.1269 5.3435 -5.3611 H 0 0 0 0 0 0 2.4586 3.8305 -4.7367 H 0 0 0 0 0 0 5.3898 4.5482 -5.0516 H 0 0 0 0 0 0 4.5917 3.0722 -5.6026 H 0 0 0 0 0 0 5.9219 3.1791 -3.2058 H 0 0 0 0 0 0 4.4572 2.2196 -3.3701 H 0 0 0 0 0 0 1.7760 3.9824 -1.1912 H 0 0 0 0 0 0 1.5995 4.1349 0.5294 H 0 0 0 0 0 0 2.2933 1.7202 0.8000 H 0 0 0 0 0 0 2.5132 1.5950 -0.9381 H 0 0 0 0 0 0 -2.2118 -3.3770 0.0380 H 0 0 0 0 0 0 -0.9104 -5.4900 0.3000 H 0 0 0 0 0 0 1.5729 -5.4193 0.4012 H 0 0 0 0 0 0 2.7762 -3.2355 0.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC00796603 > -42.5044 > 0.000100546 > 1 > ZINC00796603-415 $$$$ ZINC00796603 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 7.7862 5.2556 1.3301 C 0 0 0 0 0 0 6.4535 4.7856 1.7232 N 0 0 0 0 0 0 5.4501 4.5376 0.7491 C 0 0 0 0 0 0 4.2234 4.1062 1.1012 C 0 0 0 0 0 0 3.9120 3.8789 2.5461 C 0 0 0 0 0 0 2.8195 3.4816 2.9321 O 0 0 0 0 0 0 4.9362 4.1461 3.3760 N 0 0 0 0 0 0 4.7623 4.0031 4.3591 H 0 0 0 0 0 0 6.1756 4.5821 3.0471 C 0 0 0 0 0 0 7.0067 4.7817 3.9230 O 0 0 0 0 0 0 3.4678 3.9542 -0.0373 N 0 0 0 0 0 0 4.2625 4.2832 -1.0922 C 0 0 0 0 0 0 3.9992 4.2749 -2.4133 N 0 0 0 0 0 0 4.8963 4.8389 -3.4244 C 0 0 0 0 0 0 4.1808 4.7361 -4.7693 C 0 0 0 0 0 0 3.2846 3.5253 -4.5810 C 0 0 0 0 0 0 2.8864 3.6282 -3.1113 C 0 0 0 0 0 0 2.0591 3.5186 -0.0934 C 0 0 0 0 0 0 1.9313 1.9897 -0.0599 C 0 0 0 0 0 0 0.2227 1.4632 -0.3508 S 0 0 0 0 0 0 0.4435 -0.2772 -0.2253 C 0 0 0 0 0 0 -0.6166 -1.0941 -0.2793 N 0 0 0 0 0 0 -1.5663 -0.7785 -0.3851 H 0 0 0 0 0 0 -0.1428 -2.3872 -0.1596 C 0 0 0 0 0 0 -0.7460 -3.6567 -0.1429 C 0 0 0 0 0 0 0.0716 -4.7957 -0.0003 C 0 0 0 0 0 0 1.4705 -4.6551 0.1228 C 0 0 0 0 0 0 2.0655 -3.3748 0.1048 C 0 0 0 0 0 0 1.2680 -2.2204 -0.0365 C 0 0 0 0 0 0 1.6226 -0.8814 -0.0805 N 0 0 0 0 0 0 8.0103 6.2128 1.8057 H 0 0 0 0 0 0 8.5517 4.5451 1.6494 H 0 0 0 0 0 0 7.8942 5.3920 0.2549 H 0 0 0 0 0 0 5.1565 5.8760 -3.2060 H 0 0 0 0 0 0 5.8181 4.2552 -3.4559 H 0 0 0 0 0 0 4.8653 4.6354 -5.6129 H 0 0 0 0 0 0 3.5696 5.6244 -4.9380 H 0 0 0 0 0 0 3.8525 2.6093 -4.7524 H 0 0 0 0 0 0 2.4262 3.5178 -5.2544 H 0 0 0 0 0 0 2.6516 2.6424 -2.7120 H 0 0 0 0 0 0 1.9960 4.2536 -3.0313 H 0 0 0 0 0 0 1.5711 3.9507 -0.9621 H 0 0 0 0 0 0 1.5291 3.9515 0.7557 H 0 0 0 0 0 0 2.2537 1.6027 0.9077 H 0 0 0 0 0 0 2.5696 1.5275 -0.8128 H 0 0 0 0 0 0 -1.8163 -3.7659 -0.2371 H 0 0 0 0 0 0 -0.3730 -5.7827 0.0150 H 0 0 0 0 0 0 2.0893 -5.5359 0.2315 H 0 0 0 0 0 0 3.1347 -3.2704 0.1986 H 0 0 0 0 0 0 5.4661 4.6511 -0.6118 N 0 3 0 0 0 0 6.2414 4.9404 -1.1905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00796603 > -23.6468 > 9.11651e-05 > 1 > ZINC00796603-416 $$$$ ZINC00796603 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 7.5092 4.5811 1.6910 C 0 0 0 0 0 0 6.4415 3.5893 1.5561 N 0 0 0 0 0 0 5.5502 3.6659 0.4525 C 0 0 0 0 0 0 4.5666 2.7440 0.3410 C 0 0 0 0 0 0 4.4038 1.6645 1.3134 C 0 0 0 0 0 0 3.5298 0.7958 1.2046 O 0 0 0 0 0 0 5.2981 1.6984 2.3172 N 0 0 0 0 0 0 5.2444 0.9867 3.0262 H 0 0 0 0 0 0 6.3016 2.5996 2.4912 C 0 0 0 0 0 0 7.0384 2.4925 3.4670 O 0 0 0 0 0 0 3.8253 3.0459 -0.8040 N 0 0 0 0 0 0 4.4603 4.1359 -1.3278 C 0 0 0 0 0 0 5.4969 4.5602 -0.6018 N 0 0 0 0 0 0 4.0942 4.7777 -2.5163 N 0 0 0 0 0 0 3.1873 4.3930 -3.5997 C 0 0 0 0 0 0 3.5174 5.2425 -4.8228 C 0 0 0 0 0 0 3.9899 6.5333 -4.1923 C 0 0 0 0 0 0 4.7157 6.0320 -2.9480 C 0 0 0 0 0 0 2.6435 2.3255 -1.2638 C 0 0 0 0 0 0 3.0173 1.0427 -2.0256 C 0 0 0 0 0 0 1.5567 0.0602 -2.4688 S 0 0 0 0 0 0 0.9662 -0.7596 -1.0241 C 0 0 0 0 0 0 -0.1081 -1.5903 -1.0078 N 0 0 0 0 0 0 -0.6550 -1.8042 -1.8320 H 0 0 0 0 0 0 -0.3035 -2.0711 0.2845 C 0 0 0 0 0 0 -1.2546 -2.9383 0.8150 C 0 0 0 0 0 0 -1.1561 -3.2149 2.1964 C 0 0 0 0 0 0 -0.1436 -2.6387 2.9929 C 0 0 0 0 0 0 0.8156 -1.7604 2.4430 C 0 0 0 0 0 0 0.7089 -1.4959 1.0810 C 0 0 0 0 0 0 7.3936 5.1422 2.6193 H 0 0 0 0 0 0 8.4847 4.0932 1.7116 H 0 0 0 0 0 0 7.5187 5.2994 0.8709 H 0 0 0 0 0 0 3.2680 3.3349 -3.8432 H 0 0 0 0 0 0 2.1621 4.6002 -3.2908 H 0 0 0 0 0 0 2.6683 5.3772 -5.4938 H 0 0 0 0 0 0 4.3304 4.7859 -5.3896 H 0 0 0 0 0 0 3.1349 7.1470 -3.9048 H 0 0 0 0 0 0 4.6291 7.1263 -4.8476 H 0 0 0 0 0 0 4.6928 6.7763 -2.1501 H 0 0 0 0 0 0 5.7652 5.8366 -3.1748 H 0 0 0 0 0 0 2.0143 2.9756 -1.8638 H 0 0 0 0 0 0 2.0283 2.0972 -0.3952 H 0 0 0 0 0 0 3.6972 0.4178 -1.4466 H 0 0 0 0 0 0 3.5500 1.2958 -2.9426 H 0 0 0 0 0 0 -2.0381 -3.3899 0.2205 H 0 0 0 0 0 0 -1.8724 -3.8844 2.6590 H 0 0 0 0 0 0 -0.1046 -2.8783 4.0494 H 0 0 0 0 0 0 1.5871 -1.3257 3.0649 H 0 0 0 0 0 0 1.4719 -0.6943 0.2368 N 0 3 0 0 0 0 2.2847 -0.1374 0.5201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00796603 > -18.638 > 0.000129231 > 1 > ZINC00796603-417 $$$$ ZINC00796603 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 7.7955 5.4405 1.4449 C 0 0 0 0 0 0 6.4699 4.8825 1.7355 N 0 0 0 0 0 0 5.5818 4.5259 0.6863 C 0 0 0 0 0 0 4.3577 4.0211 0.9503 C 0 0 0 0 0 0 3.9376 3.8095 2.3673 C 0 0 0 0 0 0 2.8607 3.2966 2.6543 O 0 0 0 0 0 0 4.8499 4.2033 3.2739 N 0 0 0 0 0 0 4.6021 4.0958 4.2463 H 0 0 0 0 0 0 6.0786 4.7252 3.0376 C 0 0 0 0 0 0 6.8007 5.0308 3.9755 O 0 0 0 0 0 0 3.7072 3.7968 -0.2390 N 0 0 0 0 0 0 4.5614 4.1615 -1.2243 C 0 0 0 0 0 0 4.3338 4.1114 -2.5397 N 0 0 0 0 0 0 3.4928 5.0875 -3.2331 C 0 0 0 0 0 0 3.7137 4.8635 -4.7274 C 0 0 0 0 0 0 5.1380 4.3332 -4.7897 C 0 0 0 0 0 0 5.2617 3.5194 -3.5024 C 0 0 0 0 0 0 2.3311 3.2955 -0.4465 C 0 0 0 0 0 0 2.1891 1.7677 -0.3289 C 0 0 0 0 0 0 0.4454 1.2978 -0.5332 S 0 0 0 0 0 0 0.2670 -0.4272 -0.2243 C 0 0 0 0 0 0 -0.7679 -0.9879 0.4528 N 0 0 0 0 0 0 -1.5338 -0.4553 0.8474 H 0 0 0 0 0 0 -0.6043 -2.3706 0.4860 C 0 0 0 0 0 0 -1.3799 -3.3785 1.0516 C 0 0 0 0 0 0 -0.9155 -4.7014 0.8852 C 0 0 0 0 0 0 0.2743 -4.9809 0.1803 C 0 0 0 0 0 0 1.0542 -3.9502 -0.3890 C 0 0 0 0 0 0 0.5879 -2.6493 -0.2176 C 0 0 0 0 0 0 7.8770 6.4562 1.8381 H 0 0 0 0 0 0 8.5774 4.8442 1.9205 H 0 0 0 0 0 0 8.0214 5.4815 0.3801 H 0 0 0 0 0 0 2.4358 4.9987 -2.9833 H 0 0 0 0 0 0 3.8071 6.0961 -2.9579 H 0 0 0 0 0 0 3.5663 5.7674 -5.3209 H 0 0 0 0 0 0 3.0204 4.1065 -5.0979 H 0 0 0 0 0 0 5.8423 5.1665 -4.7793 H 0 0 0 0 0 0 5.3343 3.7442 -5.6872 H 0 0 0 0 0 0 6.2933 3.4972 -3.1484 H 0 0 0 0 0 0 4.9581 2.4872 -3.6862 H 0 0 0 0 0 0 1.9714 3.6168 -1.4218 H 0 0 0 0 0 0 1.6861 3.7907 0.2814 H 0 0 0 0 0 0 2.5319 1.4217 0.6468 H 0 0 0 0 0 0 2.7908 1.2680 -1.0887 H 0 0 0 0 0 0 -2.2985 -3.1872 1.5917 H 0 0 0 0 0 0 -1.4851 -5.5241 1.3037 H 0 0 0 0 0 0 0.5900 -6.0130 0.0738 H 0 0 0 0 0 0 1.9599 -4.1918 -0.9294 H 0 0 0 0 0 0 5.7089 4.5993 -0.6745 N 0 3 0 0 0 0 6.4955 4.9565 -1.2015 H 0 0 0 0 0 0 1.0949 -1.4214 -0.6434 N 0 3 0 0 0 0 1.9161 -1.2766 -1.2137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 51 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 51 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC00796603 > 55.5041 > 8.42428e-05 > 1 > ZINC00796603-418 $$$$ ZINC00796876 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.6132 1.6109 -0.0382 C 0 0 0 0 0 0 -2.2795 2.0956 1.2547 O 0 0 0 0 0 0 -1.5907 3.2898 1.3467 C 0 0 0 0 0 0 -1.1655 4.0445 0.2247 C 0 0 0 0 0 0 -0.4645 5.2521 0.4011 C 0 0 0 0 0 0 -0.1796 5.7178 1.6967 C 0 0 0 0 0 0 -0.5961 4.9779 2.8184 C 0 0 0 0 0 0 -1.3049 3.7640 2.6476 C 0 0 0 0 0 0 -1.7653 2.9453 3.7127 N 0 0 0 0 0 0 -1.7255 3.1318 5.0419 C 0 0 0 0 0 0 -1.2447 4.1171 5.5989 O 0 0 0 0 0 0 -2.3371 2.0131 5.8982 C 0 0 1 0 0 0 -2.7274 1.2385 5.2359 H 0 0 0 0 0 0 -1.2759 1.3799 6.8143 C 0 0 0 0 0 0 -1.9196 0.2704 7.6541 C 0 0 0 0 0 0 -3.1043 0.8029 8.4771 C 0 0 0 0 0 0 -4.0769 1.5115 7.6227 N 0 0 2 0 0 0 -3.5094 2.5553 6.7416 C 0 0 0 0 0 0 -5.6819 1.7425 8.2271 S 0 0 0 0 0 0 -6.4918 2.2807 7.1246 O 0 0 0 0 0 0 -6.0742 0.5054 8.9176 O 0 0 0 0 0 0 -5.4561 3.0331 9.4509 C 0 0 0 0 0 0 -5.2181 2.6874 10.7960 C 0 0 0 0 0 0 -5.0316 3.7045 11.7546 C 0 0 0 0 0 0 -5.0850 5.0585 11.3654 C 0 0 0 0 0 0 -5.3271 5.3994 10.0190 C 0 0 0 0 0 0 -5.5151 4.3850 9.0579 C 0 0 0 0 0 0 -4.8545 6.2998 12.5390 Cl 0 0 0 0 0 0 -3.1651 0.6761 0.0592 H 0 0 0 0 0 0 -1.7201 1.4053 -0.6298 H 0 0 0 0 0 0 -3.2503 2.3143 -0.5761 H 0 0 0 0 0 0 -1.3633 3.7192 -0.7847 H 0 0 0 0 0 0 -0.1438 5.8217 -0.4592 H 0 0 0 0 0 0 0.3600 6.6438 1.8340 H 0 0 0 0 0 0 -0.3562 5.3651 3.7963 H 0 0 0 0 0 0 -2.2120 2.0989 3.3916 H 0 0 0 0 0 0 -0.4562 0.9724 6.2215 H 0 0 0 0 0 0 -0.8417 2.1369 7.4698 H 0 0 0 0 0 0 -2.2645 -0.5325 7.0009 H 0 0 0 0 0 0 -1.1774 -0.1734 8.3186 H 0 0 0 0 0 0 -3.5970 -0.0293 8.9822 H 0 0 0 0 0 0 -2.7538 1.4811 9.2561 H 0 0 0 0 0 0 -3.1867 3.4000 7.3528 H 0 0 0 0 0 0 -4.2876 2.9331 6.0766 H 0 0 0 0 0 0 -5.1825 1.6461 11.0820 H 0 0 0 0 0 0 -4.8493 3.4488 12.7883 H 0 0 0 0 0 0 -5.3694 6.4384 9.7259 H 0 0 0 0 0 0 -5.7040 4.6329 8.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00796876 > 12_S_10_18_14_13 > 2.0043 > 6.33371e-05 > 1 > 12_S_10_18_14_13 > 17_R_19_18_16 > 12_S_10_18_14_13 > 17_R_19_18_16 > ZINC00796876-419 $$$$ ZINC00796878 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2093 -6.8269 4.2476 C 0 0 0 0 0 0 -3.6810 -5.5190 4.4152 O 0 0 0 0 0 0 -4.3179 -4.6652 5.2953 C 0 0 0 0 0 0 -5.4486 -5.0284 6.0689 C 0 0 0 0 0 0 -6.0402 -4.1012 6.9471 C 0 0 0 0 0 0 -5.5095 -2.8046 7.0635 C 0 0 0 0 0 0 -4.3874 -2.4318 6.3012 C 0 0 0 0 0 0 -3.7900 -3.3590 5.4132 C 0 0 0 0 0 0 -2.6565 -3.0812 4.6040 N 0 0 0 0 0 0 -1.9662 -1.9437 4.4233 C 0 0 0 0 0 0 -2.2198 -0.8731 4.9727 O 0 0 0 0 0 0 -0.7809 -2.0219 3.4498 C 0 0 2 0 0 0 -0.7227 -3.0354 3.0492 H 0 0 0 0 0 0 0.5422 -1.7068 4.1685 C 0 0 0 0 0 0 1.7017 -1.7924 3.1692 C 0 0 0 0 0 0 1.4885 -0.8449 1.9771 C 0 0 0 0 0 0 0.1720 -1.0625 1.3465 N 0 0 1 0 0 0 -0.9853 -1.0523 2.2676 C 0 0 0 0 0 0 -0.0684 -0.4850 -0.2671 S 0 0 0 0 0 0 -1.3667 -0.9987 -0.7272 O 0 0 0 0 0 0 1.1629 -0.7618 -1.0213 O 0 0 0 0 0 0 -0.2079 1.2867 -0.0309 C 0 0 0 0 0 0 -1.4650 1.8554 0.2548 C 0 0 0 0 0 0 -1.5722 3.2476 0.4507 C 0 0 0 0 0 0 -0.4259 4.0628 0.3570 C 0 0 0 0 0 0 0.8289 3.4897 0.0662 C 0 0 0 0 0 0 0.9401 2.0978 -0.1293 C 0 0 0 0 0 0 -0.5586 5.7645 0.5976 Cl 0 0 0 0 0 0 -4.1756 -7.3930 5.1794 H 0 0 0 0 0 0 -5.2352 -6.7987 3.8776 H 0 0 0 0 0 0 -3.6102 -7.3659 3.5138 H 0 0 0 0 0 0 -5.8832 -6.0140 6.0089 H 0 0 0 0 0 0 -6.9020 -4.3857 7.5334 H 0 0 0 0 0 0 -5.9613 -2.0919 7.7385 H 0 0 0 0 0 0 -4.0065 -1.4295 6.4200 H 0 0 0 0 0 0 -2.3510 -3.8811 4.0694 H 0 0 0 0 0 0 0.5050 -0.7089 4.6091 H 0 0 0 0 0 0 0.7042 -2.4054 4.9902 H 0 0 0 0 0 0 2.6424 -1.5544 3.6671 H 0 0 0 0 0 0 1.7988 -2.8163 2.8049 H 0 0 0 0 0 0 2.2787 -1.0048 1.2419 H 0 0 0 0 0 0 1.5624 0.1950 2.2978 H 0 0 0 0 0 0 -1.1453 -0.0341 2.6267 H 0 0 0 0 0 0 -1.8874 -1.3340 1.7221 H 0 0 0 0 0 0 -2.3363 1.2198 0.3213 H 0 0 0 0 0 0 -2.5322 3.6915 0.6715 H 0 0 0 0 0 0 1.7036 4.1195 -0.0080 H 0 0 0 0 0 0 1.8955 1.6468 -0.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00796878 > 12_R_10_18_14_13 > 2.0043 > 9.36691e-05 > 1 > 12_R_10_18_14_13 > 17_S_19_18_16 > 12_R_10_18_14_13 > 17_S_19_18_16 > ZINC00796878-420 $$$$ ZINC00798696 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3208 -8.1748 -0.0553 C 0 0 0 0 0 0 2.4021 -8.5851 0.9286 C 0 0 0 0 0 0 1.5597 -7.6364 1.5378 C 0 0 0 0 0 0 1.6353 -6.2800 1.1669 C 0 0 0 0 0 0 2.5581 -5.8575 0.1820 C 0 0 0 0 0 0 3.4000 -6.8192 -0.4297 C 0 0 0 0 0 0 2.5675 -4.4723 -0.1381 N 0 0 0 0 0 0 3.3728 -3.7565 -0.9385 C 0 0 0 0 0 0 4.3104 -4.2155 -1.5864 O 0 0 0 0 0 0 3.0680 -2.2583 -1.0182 C 0 0 0 0 0 0 1.9961 -1.9383 -0.1304 O 0 0 0 0 0 0 1.5746 -0.6302 -0.0595 C 0 0 0 0 0 0 0.5080 -0.3557 0.8220 C 0 0 0 0 0 0 0.0088 0.9542 0.9627 C 0 0 0 0 0 0 0.5839 2.0014 0.2195 C 0 0 0 0 0 0 1.6434 1.7440 -0.6706 C 0 0 0 0 0 0 2.1405 0.4324 -0.8101 C 0 0 0 0 0 0 -0.0411 3.6726 0.4012 S 0 0 0 0 0 0 0.3076 4.4362 -0.8056 O 0 0 0 0 0 0 -1.4272 3.6043 0.8861 O 0 0 0 0 0 0 0.9151 4.3054 1.6917 N 0 0 0 0 0 0 0.6835 3.8908 3.0774 C 0 0 0 0 0 0 2.0793 3.7923 3.6979 C 0 0 0 0 0 0 2.9087 4.7807 2.8820 C 0 0 0 0 0 0 2.3155 4.6726 1.4763 C 0 0 0 0 0 0 0.5849 -5.1383 1.9326 Cl 0 0 0 0 0 0 3.9679 -8.9002 -0.5275 H 0 0 0 0 0 0 2.3425 -9.6256 1.2143 H 0 0 0 0 0 0 0.8520 -7.9477 2.2919 H 0 0 0 0 0 0 4.1142 -6.5469 -1.1916 H 0 0 0 0 0 0 1.8666 -3.9136 0.3317 H 0 0 0 0 0 0 2.8033 -2.0129 -2.0478 H 0 0 0 0 0 0 3.9698 -1.7063 -0.7494 H 0 0 0 0 0 0 0.0657 -1.1592 1.3934 H 0 0 0 0 0 0 -0.8132 1.1625 1.6320 H 0 0 0 0 0 0 2.0658 2.5572 -1.2433 H 0 0 0 0 0 0 2.9533 0.2708 -1.5017 H 0 0 0 0 0 0 0.0770 4.6506 3.5723 H 0 0 0 0 0 0 0.1421 2.9456 3.1273 H 0 0 0 0 0 0 2.4714 2.7829 3.5655 H 0 0 0 0 0 0 2.0823 4.0158 4.7653 H 0 0 0 0 0 0 3.9772 4.5643 2.9084 H 0 0 0 0 0 0 2.7616 5.7914 3.2657 H 0 0 0 0 0 0 2.8144 3.8885 0.9063 H 0 0 0 0 0 0 2.3874 5.6027 0.9102 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00798696 > 7.03185 > 8.3821e-05 > 1 > ZINC00798696-421 $$$$ ZINC00799477 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9008 0.3117 0.2655 C 0 0 0 0 0 0 -2.5231 1.5519 -0.4791 C 0 0 0 0 0 0 -3.3010 2.4342 -1.1746 C 0 0 0 0 0 0 -2.4411 3.4430 -1.6828 C 0 0 0 0 0 0 -1.1516 3.1700 -1.3028 C 0 0 0 0 0 0 -1.2067 1.9975 -0.5525 N 0 0 0 0 0 0 -0.1059 1.3522 0.0481 C 0 0 0 0 0 0 0.3713 1.7952 1.2977 C 0 0 0 0 0 0 1.4712 1.1507 1.8979 C 0 0 0 0 0 0 2.0919 0.0650 1.2481 C 0 0 0 0 0 0 1.6140 -0.3767 -0.0020 C 0 0 0 0 0 0 0.5143 0.2672 -0.6030 C 0 0 0 0 0 0 0.1356 3.8974 -1.5700 C 0 0 0 0 0 0 -2.9224 4.5780 -2.4843 C 0 0 0 0 0 0 -2.1367 5.4961 -2.9210 N 0 0 0 0 0 0 -2.6936 6.4915 -3.6481 N 0 0 0 0 0 0 -1.9964 7.4854 -4.2238 C 0 0 0 0 0 0 -0.7752 7.6015 -4.1245 O 0 0 0 0 0 0 -2.7867 8.5286 -5.0176 C 0 0 0 0 0 0 -3.6537 7.8283 -6.0143 C 0 0 0 0 0 0 -4.8856 7.3912 -5.7135 N 0 0 0 0 0 0 -5.4908 6.7507 -6.7836 N 0 0 0 0 0 0 -4.7067 6.7356 -7.8619 C 0 0 0 0 0 0 -3.1395 7.4994 -7.6664 S 0 0 0 0 0 0 -5.0821 6.1597 -9.0562 N 0 0 0 0 0 0 -2.5857 0.3716 1.3075 H 0 0 0 0 0 0 -3.9801 0.1610 0.2510 H 0 0 0 0 0 0 -2.4341 -0.5670 -0.1801 H 0 0 0 0 0 0 -4.3717 2.3624 -1.2999 H 0 0 0 0 0 0 -0.1081 2.6290 1.7897 H 0 0 0 0 0 0 1.8384 1.4905 2.8554 H 0 0 0 0 0 0 2.9363 -0.4283 1.7083 H 0 0 0 0 0 0 2.0911 -1.2076 -0.5012 H 0 0 0 0 0 0 0.1447 -0.0647 -1.5624 H 0 0 0 0 0 0 0.2656 4.0662 -2.6392 H 0 0 0 0 0 0 0.1320 4.8718 -1.0814 H 0 0 0 0 0 0 1.0119 3.3533 -1.2206 H 0 0 0 0 0 0 -3.9910 4.6188 -2.7021 H 0 0 0 0 0 0 -3.6944 6.4369 -3.7892 H 0 0 0 0 0 0 -3.3994 9.1259 -4.3425 H 0 0 0 0 0 0 -2.1043 9.2029 -5.5353 H 0 0 0 0 0 0 -5.9049 5.5765 -9.0592 H 0 0 0 0 0 0 -4.3839 5.9606 -9.7553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00799477 > -2.8796 > 0.000190903 > 1 > ZINC00799477-422 $$$$ ZINC00800386 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.7844 0.1332 -0.6784 C 0 0 0 0 0 0 -5.9022 0.1623 0.4336 O 0 0 0 0 0 0 -4.6371 0.6744 0.2465 C 0 0 0 0 0 0 -3.7835 0.6935 1.3644 C 0 0 0 0 0 0 -2.4732 1.1986 1.2678 C 0 0 0 0 0 0 -1.9764 1.6965 0.0382 C 0 0 0 0 0 0 -2.8414 1.6840 -1.0827 C 0 0 0 0 0 0 -4.1521 1.1780 -0.9838 C 0 0 0 0 0 0 -0.6506 2.2312 -0.0895 N 0 0 0 0 0 0 -0.2767 3.1103 -1.1944 C 0 0 0 0 0 0 1.1116 3.6818 -0.8420 C 0 0 2 0 0 0 1.7493 3.6605 -1.7259 H 0 0 0 0 0 0 1.6529 2.7246 0.2267 C 0 0 0 0 0 0 0.4254 1.9526 0.6739 C 0 0 0 0 0 0 0.4885 1.1724 1.6213 O 0 0 0 0 0 0 1.0954 5.1296 -0.3311 C 0 0 0 0 0 0 0.0538 5.7550 -0.1486 O 0 0 0 0 0 0 2.3272 5.6036 -0.1085 O 0 0 0 0 0 0 2.4830 6.9432 0.3580 C 0 0 0 0 0 0 3.9646 7.2559 0.5894 C 0 0 0 0 0 0 4.3084 8.4226 0.7596 O 0 0 0 0 0 0 4.8025 6.2029 0.6088 N 0 0 0 0 0 0 6.2087 6.1533 0.8091 C 0 0 0 0 0 0 6.7757 4.8882 1.0774 C 0 0 0 0 0 0 8.1637 4.7534 1.2746 C 0 0 0 0 0 0 8.9998 5.8822 1.1988 C 0 0 0 0 0 0 8.4465 7.1457 0.9229 C 0 0 0 0 0 0 7.0587 7.2838 0.7255 C 0 0 0 0 0 0 10.6991 5.7154 1.4387 Cl 0 0 0 0 0 0 -6.9832 1.1371 -1.0558 H 0 0 0 0 0 0 -6.3888 -0.4856 -1.4849 H 0 0 0 0 0 0 -7.7371 -0.2973 -0.3702 H 0 0 0 0 0 0 -4.1410 0.3176 2.3118 H 0 0 0 0 0 0 -1.8689 1.2023 2.1626 H 0 0 0 0 0 0 -2.5157 2.0543 -2.0426 H 0 0 0 0 0 0 -4.7675 1.1881 -1.8699 H 0 0 0 0 0 0 -1.0343 3.8792 -1.3552 H 0 0 0 0 0 0 -0.2112 2.5236 -2.1114 H 0 0 0 0 0 0 2.1126 3.2207 1.0826 H 0 0 0 0 0 0 2.3786 2.0296 -0.1951 H 0 0 0 0 0 0 2.0803 7.6494 -0.3705 H 0 0 0 0 0 0 1.9457 7.0904 1.2968 H 0 0 0 0 0 0 4.3340 5.3181 0.4880 H 0 0 0 0 0 0 6.1530 4.0080 1.1416 H 0 0 0 0 0 0 8.5907 3.7838 1.4849 H 0 0 0 0 0 0 9.0886 8.0120 0.8604 H 0 0 0 0 0 0 6.6754 8.2685 0.5052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00800386 > 11_S_16_10_13_12 > -0.0476912 > 9.28391e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC00800386-423 $$$$ ZINC00800595 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 12.4375 11.7221 1.8918 C 0 0 0 0 0 0 12.5466 11.1805 0.5838 O 0 0 0 0 0 0 11.4891 10.4476 0.0922 C 0 0 0 0 0 0 11.6252 9.9233 -1.2070 C 0 0 0 0 0 0 10.5972 9.1611 -1.7936 C 0 0 0 0 0 0 9.3993 8.9129 -1.0829 C 0 0 0 0 0 0 9.2632 9.4299 0.2223 C 0 0 0 0 0 0 10.2935 10.1919 0.8064 C 0 0 0 0 0 0 8.3173 8.1438 -1.5915 N 0 0 0 0 0 0 8.0645 7.7179 -2.8427 C 0 0 0 0 0 0 8.7749 7.9500 -3.8174 O 0 0 0 0 0 0 6.7907 6.8892 -3.0313 C 0 0 0 0 0 0 5.9011 7.0983 -1.9354 O 0 0 0 0 0 0 4.7412 6.4320 -1.9010 C 0 0 0 0 0 0 4.3700 5.6132 -2.7385 O 0 0 0 0 0 0 3.9013 6.7881 -0.6663 C 0 0 2 0 0 0 3.7986 7.8733 -0.6492 H 0 0 0 0 0 0 4.5769 6.2971 0.6198 C 0 0 0 0 0 0 3.7080 5.1333 1.0600 C 0 0 0 0 0 0 4.0400 4.4265 2.0089 O 0 0 0 0 0 0 2.5948 5.0228 0.3072 N 0 0 0 0 0 0 2.5040 6.1365 -0.6331 C 0 0 0 0 0 0 1.5514 4.0448 0.4282 C 0 0 0 0 0 0 0.2528 4.3392 -0.0574 C 0 0 0 0 0 0 -0.7857 3.3922 0.0376 C 0 0 0 0 0 0 -0.5430 2.1328 0.6131 C 0 0 0 0 0 0 0.7415 1.8202 1.0907 C 0 0 0 0 0 0 1.7812 2.7657 0.9968 C 0 0 0 0 0 0 -1.8158 0.9749 0.7282 Cl 0 0 0 0 0 0 13.3482 12.2713 2.1304 H 0 0 0 0 0 0 11.6027 12.4204 1.9658 H 0 0 0 0 0 0 12.3208 10.9369 2.6399 H 0 0 0 0 0 0 12.5338 10.1069 -1.7616 H 0 0 0 0 0 0 10.7603 8.7753 -2.7882 H 0 0 0 0 0 0 8.3632 9.2511 0.7918 H 0 0 0 0 0 0 10.1423 10.5693 1.8058 H 0 0 0 0 0 0 7.5905 7.9055 -0.9348 H 0 0 0 0 0 0 7.0686 5.8364 -3.1087 H 0 0 0 0 0 0 6.3130 7.1775 -3.9697 H 0 0 0 0 0 0 5.6071 5.9639 0.4862 H 0 0 0 0 0 0 4.5644 7.0656 1.3922 H 0 0 0 0 0 0 2.1616 5.7958 -1.6117 H 0 0 0 0 0 0 1.7712 6.8560 -0.2661 H 0 0 0 0 0 0 0.0252 5.2956 -0.5029 H 0 0 0 0 0 0 -1.7722 3.6305 -0.3317 H 0 0 0 0 0 0 0.9314 0.8510 1.5278 H 0 0 0 0 0 0 2.7564 2.4793 1.3617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00800595 > 16_R_14_22_18_17 > 0.199757 > 0.000137573 > 1 > 16_R_14_22_18_17 > 16_R_14_22_18_17 > ZINC00800595-424 $$$$ ZINC00801503 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2426 -6.5110 7.9285 C 0 0 0 0 0 0 -5.1559 -6.1397 7.0930 O 0 0 0 0 0 0 -4.9889 -4.8038 6.7994 C 0 0 0 0 0 0 -5.8326 -3.7709 7.2750 C 0 0 0 0 0 0 -5.5842 -2.4328 6.9163 C 0 0 0 0 0 0 -4.4951 -2.1082 6.0866 C 0 0 0 0 0 0 -3.6354 -3.1266 5.6109 C 0 0 0 0 0 0 -3.9014 -4.4659 5.9691 C 0 0 0 0 0 0 -2.5219 -2.8921 4.7563 N 0 0 0 0 0 0 -1.8803 -1.7430 4.4785 C 0 0 0 0 0 0 -2.1669 -0.6473 4.9572 O 0 0 0 0 0 0 -0.6998 -1.8460 3.5014 C 0 0 2 0 0 0 -0.6100 -2.8808 3.1671 H 0 0 0 0 0 0 0.6170 -1.4396 4.1853 C 0 0 0 0 0 0 1.7721 -1.5538 3.1835 C 0 0 0 0 0 0 1.5185 -0.6983 1.9312 C 0 0 0 0 0 0 0.2051 -1.0021 1.3305 N 0 0 1 0 0 0 -0.9445 -0.9638 2.2600 C 0 0 0 0 0 0 -0.0660 -0.5509 -0.3182 S 0 0 0 0 0 0 -1.3513 -1.1365 -0.7258 O 0 0 0 0 0 0 1.1672 -0.8446 -1.0625 O 0 0 0 0 0 0 -0.2587 1.2282 -0.2097 C 0 0 0 0 0 0 -1.5311 1.7779 0.0433 C 0 0 0 0 0 0 -1.6800 3.1768 0.1388 C 0 0 0 0 0 0 -0.5597 4.0173 -0.0219 C 0 0 0 0 0 0 0.7107 3.4628 -0.2796 C 0 0 0 0 0 0 0.8634 2.0643 -0.3749 C 0 0 0 0 0 0 -0.7432 5.7271 0.0963 Cl 0 0 0 0 0 0 -6.2378 -7.5923 8.0658 H 0 0 0 0 0 0 -6.1613 -6.0535 8.9154 H 0 0 0 0 0 0 -7.2001 -6.2401 7.4815 H 0 0 0 0 0 0 -6.6781 -3.9774 7.9130 H 0 0 0 0 0 0 -6.2336 -1.6488 7.2771 H 0 0 0 0 0 0 -4.3471 -1.0712 5.8254 H 0 0 0 0 0 0 -3.2648 -5.2620 5.6123 H 0 0 0 0 0 0 -2.1324 -3.7143 4.3237 H 0 0 0 0 0 0 0.5493 -0.4159 4.5579 H 0 0 0 0 0 0 0.8086 -2.0748 5.0510 H 0 0 0 0 0 0 2.7074 -1.2502 3.6554 H 0 0 0 0 0 0 1.9026 -2.5963 2.8891 H 0 0 0 0 0 0 2.3080 -0.8825 1.2010 H 0 0 0 0 0 0 1.5601 0.3632 2.1790 H 0 0 0 0 0 0 -1.1319 0.0711 2.5520 H 0 0 0 0 0 0 -1.8422 -1.3077 1.7437 H 0 0 0 0 0 0 -2.3823 1.1229 0.1616 H 0 0 0 0 0 0 -2.6519 3.6065 0.3337 H 0 0 0 0 0 0 1.5652 4.1116 -0.4056 H 0 0 0 0 0 0 1.8310 1.6272 -0.5752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00801503 > 12_R_10_18_14_13 > 11.3555 > 0.000157932 > 1 > 12_R_10_18_14_13 > 17_S_19_18_16 > 12_R_10_18_14_13 > 17_S_19_18_16 > ZINC00801503-425 $$$$ ZINC00801901 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.6974 -5.7850 2.0838 C 0 0 0 0 0 0 4.9394 -5.7049 2.9474 C 0 0 0 0 0 0 6.1399 -6.3100 2.5250 C 0 0 0 0 0 0 7.2895 -6.2400 3.3361 C 0 0 0 0 0 0 7.2567 -5.5593 4.5718 C 0 0 0 0 0 0 6.0485 -4.9640 4.9911 C 0 0 0 0 0 0 4.8969 -5.0314 4.1839 C 0 0 0 0 0 0 8.4467 -5.4998 5.4313 C 0 0 0 0 0 0 8.7549 -6.3530 6.5281 C 0 0 0 0 0 0 10.2892 -5.9183 7.3174 S 0 0 0 0 0 0 10.4809 -4.5920 6.1598 C 0 0 0 0 0 0 9.4264 -4.5728 5.2880 N 0 0 0 0 0 0 9.6040 -3.5619 4.4285 C 0 0 0 0 0 0 10.7426 -2.9396 4.7481 N 0 0 0 0 0 0 11.2944 -3.6108 5.8551 N 0 0 0 0 0 0 8.5661 -3.0645 3.1000 S 0 0 0 0 0 0 7.5981 -1.8322 4.0303 C 0 0 0 0 0 0 6.1566 -1.6722 3.5486 C 0 0 0 0 0 0 5.3407 -1.1322 4.2910 O 0 0 0 0 0 0 5.8840 -2.1513 2.3225 N 0 0 0 0 0 0 4.6612 -2.2147 1.6007 C 0 0 0 0 0 0 3.4449 -1.6126 2.0364 C 0 0 0 0 0 0 2.2620 -1.7328 1.2720 C 0 0 0 0 0 0 2.3246 -2.4585 0.0737 C 0 0 0 0 0 0 3.4980 -3.0368 -0.3589 C 0 0 0 0 0 0 4.6871 -2.9311 0.3787 C 0 0 0 0 0 0 3.2825 -3.6798 -1.5345 O 0 0 0 0 0 0 1.9262 -3.4763 -1.8396 C 0 0 0 0 0 0 1.3345 -2.7164 -0.8172 O 0 0 0 0 0 0 3.1109 -6.6652 2.3470 H 0 0 0 0 0 0 3.0712 -4.9024 2.2206 H 0 0 0 0 0 0 3.9582 -5.8485 1.0270 H 0 0 0 0 0 0 6.1830 -6.8335 1.5806 H 0 0 0 0 0 0 8.2047 -6.7091 3.0048 H 0 0 0 0 0 0 6.0016 -4.4445 5.9375 H 0 0 0 0 0 0 3.9830 -4.5594 4.5168 H 0 0 0 0 0 0 8.1595 -7.1835 6.8865 H 0 0 0 0 0 0 8.1057 -0.8686 3.9864 H 0 0 0 0 0 0 7.5626 -2.1207 5.0816 H 0 0 0 0 0 0 6.6787 -2.5999 1.8887 H 0 0 0 0 0 0 3.3889 -1.0512 2.9560 H 0 0 0 0 0 0 1.3376 -1.2811 1.5994 H 0 0 0 0 0 0 5.5884 -3.4027 0.0168 H 0 0 0 0 0 0 1.4196 -4.4387 -1.9208 H 0 0 0 0 0 0 1.8405 -2.9428 -2.7871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00801901 > 16.908 > 8.85049e-05 > 1 > ZINC00801901-426 $$$$ ZINC00802347 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.6933 -0.0080 -1.9677 C 0 0 0 0 0 0 10.0751 1.2636 -2.0920 O 0 0 0 0 0 0 9.5561 1.8578 -0.9603 C 0 0 0 0 0 0 9.5569 1.2443 0.3172 C 0 0 0 0 0 0 9.0027 1.9028 1.4292 C 0 0 0 0 0 0 8.4375 3.1841 1.2817 C 0 0 0 0 0 0 8.4429 3.8049 0.0156 C 0 0 0 0 0 0 8.9965 3.1479 -1.1117 C 0 0 0 0 0 0 9.0187 3.6956 -2.3777 O 0 0 0 0 0 0 8.5263 5.0149 -2.5557 C 0 0 0 0 0 0 7.8099 3.8901 2.4801 C 0 0 0 0 0 0 6.2843 3.7219 2.5536 C 0 0 0 0 0 0 5.6509 4.4342 3.3283 O 0 0 0 0 0 0 5.7305 2.7986 1.7459 N 0 0 0 0 0 0 4.3688 2.4274 1.5906 C 0 0 0 0 0 0 3.3772 2.6576 2.5731 C 0 0 0 0 0 0 2.0506 2.2375 2.3549 C 0 0 0 0 0 0 1.6888 1.5896 1.1549 C 0 0 0 0 0 0 2.6863 1.3362 0.1851 C 0 0 0 0 0 0 4.0143 1.7521 0.4038 C 0 0 0 0 0 0 0.2698 1.1418 0.9467 C 0 0 0 0 0 0 -0.4036 0.7559 1.8996 O 0 0 0 0 0 0 -0.1730 1.2993 -0.3102 N 0 0 0 0 0 0 -1.4216 0.9470 -0.8704 C 0 0 0 0 0 0 -2.3321 0.1732 -0.2731 N 0 0 0 0 0 0 -3.4648 -0.0238 -1.0650 C 0 0 0 0 0 0 -3.3894 0.5998 -2.2856 C 0 0 0 0 0 0 -1.8888 1.4652 -2.4835 S 0 0 0 0 0 0 9.9840 -0.7650 -1.6308 H 0 0 0 0 0 0 11.0694 -0.3203 -2.9419 H 0 0 0 0 0 0 11.5418 0.0257 -1.2829 H 0 0 0 0 0 0 9.9778 0.2628 0.4707 H 0 0 0 0 0 0 9.0115 1.4152 2.3942 H 0 0 0 0 0 0 8.0058 4.7880 -0.0718 H 0 0 0 0 0 0 8.6473 5.3047 -3.5994 H 0 0 0 0 0 0 7.4638 5.0794 -2.3176 H 0 0 0 0 0 0 9.0792 5.7330 -1.9487 H 0 0 0 0 0 0 8.0434 4.9547 2.4384 H 0 0 0 0 0 0 8.2456 3.5147 3.4065 H 0 0 0 0 0 0 6.3880 2.3559 1.1203 H 0 0 0 0 0 0 3.6125 3.1438 3.5083 H 0 0 0 0 0 0 1.3036 2.4133 3.1170 H 0 0 0 0 0 0 2.4481 0.8055 -0.7253 H 0 0 0 0 0 0 4.7604 1.5460 -0.3505 H 0 0 0 0 0 0 0.4739 1.7484 -0.9346 H 0 0 0 0 0 0 -4.2758 -0.6255 -0.6795 H 0 0 0 0 0 0 -4.1252 0.6011 -3.0754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC00802347 > 9.2718 > 9.28551e-05 > 1 > ZINC00802347-427 $$$$ ZINC00802348 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1952 11.9698 1.8529 C 0 0 0 0 0 0 5.3719 11.2623 1.4933 O 0 0 0 0 0 0 5.2645 10.2129 0.6043 C 0 0 0 0 0 0 4.0324 9.7656 0.0656 C 0 0 0 0 0 0 3.9931 8.6835 -0.8315 C 0 0 0 0 0 0 5.1838 8.0306 -1.2035 C 0 0 0 0 0 0 6.4145 8.4762 -0.6785 C 0 0 0 0 0 0 6.4639 9.5639 0.2292 C 0 0 0 0 0 0 7.6330 10.0382 0.7871 O 0 0 0 0 0 0 8.8609 9.4348 0.4088 C 0 0 0 0 0 0 5.1400 6.8428 -2.1599 C 0 0 0 0 0 0 4.9216 5.4984 -1.4494 C 0 0 0 0 0 0 4.5934 4.5229 -2.1201 O 0 0 0 0 0 0 5.0907 5.4728 -0.1148 N 0 0 0 0 0 0 4.9762 4.3761 0.7775 C 0 0 0 0 0 0 4.6390 4.6562 2.1179 C 0 0 0 0 0 0 4.5371 3.6145 3.0588 C 0 0 0 0 0 0 4.7779 2.2838 2.6674 C 0 0 0 0 0 0 5.1232 1.9884 1.3284 C 0 0 0 0 0 0 5.2357 3.0396 0.3935 C 0 0 0 0 0 0 5.4147 0.5804 0.8998 C 0 0 0 0 0 0 6.3249 0.3485 0.1073 O 0 0 0 0 0 0 4.5560 -0.3250 1.3925 N 0 0 0 0 0 0 4.5543 -1.7298 1.2414 C 0 0 0 0 0 0 5.5854 -2.4459 0.7845 N 0 0 0 0 0 0 5.3126 -3.8147 0.7594 C 0 0 0 0 0 0 4.0615 -4.1281 1.2293 C 0 0 0 0 0 0 3.1739 -2.7085 1.7161 S 0 0 0 0 0 0 3.7181 12.4200 0.9814 H 0 0 0 0 0 0 3.4815 11.3227 2.3644 H 0 0 0 0 0 0 4.4572 12.7763 2.5376 H 0 0 0 0 0 0 3.0982 10.2375 0.3272 H 0 0 0 0 0 0 3.0427 8.3554 -1.2291 H 0 0 0 0 0 0 7.3148 7.9632 -0.9809 H 0 0 0 0 0 0 8.8914 8.3815 0.6907 H 0 0 0 0 0 0 9.0388 9.5297 -0.6633 H 0 0 0 0 0 0 9.6802 9.9365 0.9235 H 0 0 0 0 0 0 6.0683 6.7877 -2.7294 H 0 0 0 0 0 0 4.3404 6.9883 -2.8872 H 0 0 0 0 0 0 5.2552 6.3777 0.3018 H 0 0 0 0 0 0 4.4543 5.6725 2.4353 H 0 0 0 0 0 0 4.2832 3.8393 4.0848 H 0 0 0 0 0 0 4.7203 1.4984 3.4076 H 0 0 0 0 0 0 5.5293 2.8008 -0.6198 H 0 0 0 0 0 0 3.7924 0.0593 1.9208 H 0 0 0 0 0 0 6.0702 -4.4935 0.3939 H 0 0 0 0 0 0 3.6121 -5.1056 1.3161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC00802348 > 5.46102 > 0.000107492 > 1 > ZINC00802348-428 $$$$ ZINC00803512 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.1089 9.3169 -2.2985 C 0 0 0 0 0 0 5.8344 8.7241 -2.4982 O 0 0 0 0 0 0 5.3277 7.9095 -1.5089 C 0 0 0 0 0 0 4.0445 7.3747 -1.7280 C 0 0 0 0 0 0 3.4407 6.5204 -0.7832 C 0 0 0 0 0 0 4.1282 6.2226 0.4139 C 0 0 0 0 0 0 5.4123 6.7430 0.6595 C 0 0 0 0 0 0 6.0118 7.5851 -0.3105 C 0 0 0 0 0 0 6.0018 6.3850 1.8523 O 0 0 0 0 0 0 7.2782 6.9254 2.1618 C 0 0 0 0 0 0 2.0675 5.9762 -1.0426 C 0 0 0 0 0 0 1.2478 6.6288 -1.6848 O 0 0 0 0 0 0 1.8743 4.7212 -0.6021 N 0 0 0 0 0 0 0.7029 3.9165 -0.6608 C 0 0 0 0 0 0 -0.5985 4.4422 -0.8388 C 0 0 0 0 0 0 -1.7174 3.5877 -0.8668 C 0 0 0 0 0 0 -1.5586 2.1904 -0.7063 C 0 0 0 0 0 0 -0.2589 1.6675 -0.5267 C 0 0 0 0 0 0 0.8579 2.5245 -0.4970 C 0 0 0 0 0 0 -0.0155 -0.0344 -0.3368 Cl 0 0 0 0 0 0 -2.6337 1.2602 -0.7319 N 0 0 0 0 0 0 -3.9591 1.4576 -0.6907 C 0 0 0 0 0 0 -4.5109 2.5541 -0.6235 O 0 0 0 0 0 0 -4.7578 0.2166 -0.7216 C 0 0 0 0 0 0 -6.1129 0.0296 -0.6960 C 0 0 0 0 0 0 -6.3331 -1.3756 -0.7469 C 0 0 0 0 0 0 -5.0941 -1.9482 -0.7998 C 0 0 0 0 0 0 -4.1228 -0.9935 -0.7852 O 0 0 0 0 0 0 7.1180 9.9547 -1.4135 H 0 0 0 0 0 0 7.8904 8.5612 -2.2097 H 0 0 0 0 0 0 7.3524 9.9425 -3.1572 H 0 0 0 0 0 0 3.5162 7.6243 -2.6382 H 0 0 0 0 0 0 3.6724 5.6005 1.1705 H 0 0 0 0 0 0 6.9952 7.9868 -0.1336 H 0 0 0 0 0 0 8.0308 6.6099 1.4380 H 0 0 0 0 0 0 7.2505 8.0151 2.2047 H 0 0 0 0 0 0 7.5930 6.5658 3.1414 H 0 0 0 0 0 0 2.6982 4.2906 -0.2151 H 0 0 0 0 0 0 -0.7686 5.5031 -0.9523 H 0 0 0 0 0 0 -2.6875 4.0361 -1.0173 H 0 0 0 0 0 0 1.8382 2.0944 -0.3549 H 0 0 0 0 0 0 -2.3681 0.2852 -0.7387 H 0 0 0 0 0 0 -6.8479 0.8205 -0.6464 H 0 0 0 0 0 0 -7.2780 -1.8999 -0.7450 H 0 0 0 0 0 0 -4.7408 -2.9687 -0.8492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00803512 > 7.93978 > 0.000160045 > 1 > ZINC00803512-429 $$$$ ZINC00803875 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4890 0.8550 0.5835 C 0 0 0 0 0 0 -1.3855 1.7415 0.6959 O 0 0 0 0 0 0 -0.1666 1.3366 0.1961 C 0 0 0 0 0 0 0.9022 2.2424 0.3331 C 0 0 0 0 0 0 2.1866 1.9234 -0.1485 C 0 0 0 0 0 0 2.4048 0.6760 -0.7679 C 0 0 0 0 0 0 1.3550 -0.2491 -0.9196 C 0 0 0 0 0 0 0.0660 0.0883 -0.4350 C 0 0 0 0 0 0 1.6673 -1.4384 -1.5419 O 0 0 0 0 0 0 0.6400 -2.4055 -1.7023 C 0 0 0 0 0 0 3.3254 2.9146 0.0034 C 0 0 0 0 0 0 4.0491 3.0938 -1.2438 N 0 0 0 0 0 0 5.1675 3.8172 -1.3691 C 0 0 0 0 0 0 5.6871 4.3830 -0.4081 O 0 0 0 0 0 0 5.7955 3.8615 -2.7150 C 0 0 0 0 0 0 7.1069 4.0720 -3.1011 C 0 0 0 0 0 0 7.2534 4.0538 -4.5439 C 0 0 0 0 0 0 8.3688 4.1998 -5.3977 C 0 0 0 0 0 0 8.2014 4.1379 -6.7966 C 0 0 0 0 0 0 6.9130 3.9278 -7.3382 C 0 0 0 0 0 0 5.8115 3.7755 -6.5655 N 0 0 0 0 0 0 6.0114 3.8427 -5.2161 C 0 0 0 0 0 0 4.6993 3.6688 -4.0682 S 0 0 0 0 0 0 6.6870 3.8618 -8.7987 C 0 0 0 0 0 0 7.4867 4.5954 -9.6991 C 0 0 0 0 0 0 7.2397 4.4937 -11.0772 C 0 0 0 0 0 0 6.2714 3.7189 -11.5968 N 0 0 0 0 0 0 5.5032 3.0167 -10.7446 C 0 0 0 0 0 0 5.6731 3.0537 -9.3529 C 0 0 0 0 0 0 8.2226 4.2776 -2.2643 N 0 0 0 0 0 0 -2.7211 0.6376 -0.4599 H 0 0 0 0 0 0 -2.3063 -0.0788 1.1170 H 0 0 0 0 0 0 -3.3698 1.3198 1.0264 H 0 0 0 0 0 0 0.7233 3.1938 0.8133 H 0 0 0 0 0 0 3.3894 0.4141 -1.1283 H 0 0 0 0 0 0 -0.7448 -0.6117 -0.5461 H 0 0 0 0 0 0 1.0484 -3.2840 -2.2018 H 0 0 0 0 0 0 0.2432 -2.7293 -0.7391 H 0 0 0 0 0 0 -0.1738 -2.0240 -2.3204 H 0 0 0 0 0 0 2.9481 3.8817 0.3407 H 0 0 0 0 0 0 4.0054 2.5522 0.7767 H 0 0 0 0 0 0 3.6758 2.6507 -2.0684 H 0 0 0 0 0 0 9.3457 4.3506 -4.9653 H 0 0 0 0 0 0 9.0567 4.2358 -7.4487 H 0 0 0 0 0 0 8.2714 5.2459 -9.3453 H 0 0 0 0 0 0 7.8372 5.0520 -11.7827 H 0 0 0 0 0 0 4.7312 2.4041 -11.1863 H 0 0 0 0 0 0 5.0285 2.4687 -8.7135 H 0 0 0 0 0 0 8.0433 4.4593 -1.2811 H 0 0 0 0 0 0 9.0694 4.6965 -2.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00803875 > -10.4015 > 0.00010063 > 1 > ZINC00803875-430 $$$$ ZINC00804265 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8428 4.4432 4.6843 C 0 0 0 0 0 0 4.6304 4.2997 3.2867 O 0 0 0 0 0 0 5.7029 4.5086 2.4413 C 0 0 0 0 0 0 6.9947 4.8949 2.8776 C 0 0 0 0 0 0 8.0290 5.0987 1.9444 C 0 0 0 0 0 0 7.7849 4.9243 0.5707 C 0 0 0 0 0 0 6.5060 4.5403 0.1280 C 0 0 0 0 0 0 5.4657 4.3236 1.0612 C 0 0 0 0 0 0 4.2146 3.9601 0.7132 N 0 0 0 0 0 0 3.5940 3.4001 -0.3913 C 0 0 0 0 0 0 4.2323 3.1256 -1.4841 N 0 0 0 0 0 0 3.5950 2.5003 -2.5497 C 0 0 0 0 0 0 4.0621 2.4641 -3.6854 O 0 0 0 0 0 0 2.2953 1.7296 -2.2781 C 0 0 0 0 0 0 1.2367 2.6243 -1.6207 C 0 0 2 0 0 0 1.1214 3.5219 -2.2305 H 0 0 0 0 0 0 1.8356 3.1709 0.0036 S 0 0 0 0 0 0 -0.1404 1.9436 -1.6043 C 0 0 0 0 0 0 -0.5932 1.4947 -2.6547 O 0 0 0 0 0 0 -0.7867 1.8997 -0.4247 N 0 0 0 0 0 0 -2.0539 1.3452 -0.0962 C 0 0 0 0 0 0 -2.6217 1.7273 1.1388 C 0 0 0 0 0 0 -3.8670 1.2106 1.5458 C 0 0 0 0 0 0 -4.5548 0.2993 0.7232 C 0 0 0 0 0 0 -3.9928 -0.0966 -0.5047 C 0 0 0 0 0 0 -2.7476 0.4192 -0.9135 C 0 0 0 0 0 0 9.0540 5.1862 -0.5673 Cl 0 0 0 0 0 0 3.9140 4.2309 5.2137 H 0 0 0 0 0 0 5.5959 3.7425 5.0477 H 0 0 0 0 0 0 5.1417 5.4607 4.9401 H 0 0 0 0 0 0 7.2202 5.0447 3.9219 H 0 0 0 0 0 0 9.0124 5.3939 2.2799 H 0 0 0 0 0 0 6.3412 4.4192 -0.9319 H 0 0 0 0 0 0 3.6585 4.0322 1.5557 H 0 0 0 0 0 0 2.5158 0.8632 -1.6536 H 0 0 0 0 0 0 1.9277 1.3361 -3.2277 H 0 0 0 0 0 0 -0.3014 2.3620 0.3284 H 0 0 0 0 0 0 -2.1109 2.4259 1.7851 H 0 0 0 0 0 0 -4.2957 1.5136 2.4900 H 0 0 0 0 0 0 -5.5106 -0.0980 1.0338 H 0 0 0 0 0 0 -4.5152 -0.7998 -1.1370 H 0 0 0 0 0 0 -2.3443 0.0818 -1.8563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00804265 > 15_S_17_18_14_16 > -23.1005 > 0.000130958 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC00804265-431 $$$$ ZINC00804266 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.2948 -6.9672 -3.8429 C 0 0 0 0 0 0 0.5725 -6.5492 -2.6929 O 0 0 0 0 0 0 -0.2036 -7.4850 -2.0368 C 0 0 0 0 0 0 -0.2953 -8.8474 -2.4164 C 0 0 0 0 0 0 -1.1025 -9.7371 -1.6822 C 0 0 0 0 0 0 -1.8204 -9.2796 -0.5631 C 0 0 0 0 0 0 -1.7362 -7.9289 -0.1791 C 0 0 0 0 0 0 -0.9356 -7.0278 -0.9187 C 0 0 0 0 0 0 -0.8008 -5.7222 -0.6093 N 0 0 0 0 0 0 -1.4866 -4.7854 0.1462 C 0 0 0 0 0 0 -2.5396 -5.0846 0.8380 N 0 0 0 0 0 0 -3.2451 -4.1070 1.5303 C 0 0 0 0 0 0 -4.0686 -4.3642 2.4050 O 0 0 0 0 0 0 -3.0654 -2.6397 1.1159 C 0 0 0 0 0 0 -1.5925 -2.2150 1.1715 C 0 0 1 0 0 0 -1.2014 -2.4662 2.1589 H 0 0 0 0 0 0 -0.6400 -3.1877 -0.0294 S 0 0 0 0 0 0 -1.4427 -0.6924 1.0316 C 0 0 0 0 0 0 -2.0976 0.0389 1.7706 O 0 0 0 0 0 0 -0.5723 -0.2461 0.1073 N 0 0 0 0 0 0 -0.2217 1.0840 -0.2520 C 0 0 0 0 0 0 0.9496 1.2540 -1.0218 C 0 0 0 0 0 0 1.3577 2.5379 -1.4324 C 0 0 0 0 0 0 0.5928 3.6660 -1.0825 C 0 0 0 0 0 0 -0.5823 3.5067 -0.3247 C 0 0 0 0 0 0 -0.9918 2.2235 0.0870 C 0 0 0 0 0 0 -2.7986 -10.3778 0.3376 Cl 0 0 0 0 0 0 1.8403 -6.1180 -4.2544 H 0 0 0 0 0 0 2.0254 -7.7389 -3.5965 H 0 0 0 0 0 0 0.6263 -7.3370 -4.6217 H 0 0 0 0 0 0 0.2445 -9.2382 -3.2647 H 0 0 0 0 0 0 -1.1698 -10.7751 -1.9733 H 0 0 0 0 0 0 -2.2911 -7.6028 0.6875 H 0 0 0 0 0 0 -0.0605 -5.3698 -1.2027 H 0 0 0 0 0 0 -3.6678 -2.0209 1.7836 H 0 0 0 0 0 0 -3.4749 -2.4968 0.1153 H 0 0 0 0 0 0 -0.0750 -0.9772 -0.3772 H 0 0 0 0 0 0 1.5517 0.4017 -1.3009 H 0 0 0 0 0 0 2.2586 2.6580 -2.0163 H 0 0 0 0 0 0 0.9045 4.6519 -1.3964 H 0 0 0 0 0 0 -1.1751 4.3697 -0.0581 H 0 0 0 0 0 0 -1.9053 2.1417 0.6564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00804266 > 15_R_17_18_14_16 > -23.1005 > 0.000121868 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC00804266-432 $$$$ ZINC00804267 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1967 0.9960 0.7568 C 0 0 0 0 0 0 0.8119 -0.4074 0.3368 C 0 0 0 0 0 0 1.2117 -1.5149 1.1101 C 0 0 0 0 0 0 0.8491 -2.8181 0.7194 C 0 0 0 0 0 0 0.0766 -3.0320 -0.4424 C 0 0 0 0 0 0 -0.3159 -1.9157 -1.2200 C 0 0 0 0 0 0 0.0474 -0.6127 -0.8285 C 0 0 0 0 0 0 -0.2325 -4.3795 -0.7744 N 0 0 0 0 0 0 -1.1401 -4.8732 -1.6367 C 0 0 0 0 0 0 -1.9098 -4.1809 -2.2987 O 0 0 0 0 0 0 -1.2204 -6.4020 -1.7653 C 0 0 1 0 0 0 -2.1948 -6.6867 -1.3649 H 0 0 0 0 0 0 -1.1559 -6.8444 -3.2326 C 0 0 0 0 0 0 -1.5130 -8.3292 -3.3906 C 0 0 0 0 0 0 -2.3838 -8.6324 -4.2025 O 0 0 0 0 0 0 -0.7811 -9.2695 -2.6742 N 0 0 0 0 0 0 -0.0953 -8.9288 -1.6300 C 0 0 0 0 0 0 0.0234 -7.3134 -0.8073 S 0 0 0 0 0 0 0.6985 -9.8260 -0.9348 N 0 0 0 0 0 0 1.0563 -11.1209 -1.0521 C 0 0 0 0 0 0 0.3474 -12.0611 -1.8353 C 0 0 0 0 0 0 0.7818 -13.3974 -1.9020 C 0 0 0 0 0 0 1.9211 -13.8016 -1.1840 C 0 0 0 0 0 0 2.6253 -12.8729 -0.3941 C 0 0 0 0 0 0 2.1949 -11.5246 -0.3201 C 0 0 0 0 0 0 2.8191 -10.5532 0.4384 O 0 0 0 0 0 0 3.9881 -10.9166 1.1597 C 0 0 0 0 0 0 -0.0816 -14.5433 -2.8590 Cl 0 0 0 0 0 0 0.4212 1.4240 1.3924 H 0 0 0 0 0 0 2.1351 0.9947 1.3121 H 0 0 0 0 0 0 1.3226 1.6413 -0.1131 H 0 0 0 0 0 0 1.7973 -1.3697 2.0064 H 0 0 0 0 0 0 1.1673 -3.6515 1.3281 H 0 0 0 0 0 0 -0.8912 -2.0297 -2.1261 H 0 0 0 0 0 0 -0.2650 0.2275 -1.4317 H 0 0 0 0 0 0 0.2823 -5.0841 -0.2697 H 0 0 0 0 0 0 -1.8508 -6.2607 -3.8394 H 0 0 0 0 0 0 -0.1640 -6.6677 -3.6498 H 0 0 0 0 0 0 1.2820 -9.4403 -0.2034 H 0 0 0 0 0 0 -0.5338 -11.7762 -2.3900 H 0 0 0 0 0 0 2.2511 -14.8287 -1.2378 H 0 0 0 0 0 0 3.4906 -13.2233 0.1464 H 0 0 0 0 0 0 4.3700 -10.0443 1.6902 H 0 0 0 0 0 0 3.7752 -11.6861 1.9030 H 0 0 0 0 0 0 4.7767 -11.2665 0.4920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00804267 > 11_R_18_9_13_12 > -25.1577 > 9.37983e-05 > 1 > 11_R_18_9_13_12 > 11_R_18_9_13_12 > ZINC00804267-433 $$$$ ZINC00804268 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.9628 -0.2164 0.6304 C 0 0 0 0 0 0 -4.6010 0.3345 0.2615 C 0 0 0 0 0 0 -3.9802 -0.0593 -0.9402 C 0 0 0 0 0 0 -2.7135 0.4495 -1.2859 C 0 0 0 0 0 0 -2.0532 1.3659 -0.4320 C 0 0 0 0 0 0 -2.6768 1.7458 0.7759 C 0 0 0 0 0 0 -3.9434 1.2366 1.1207 C 0 0 0 0 0 0 -0.7682 1.9136 -0.6966 N 0 0 0 0 0 0 -0.0620 1.9527 -1.8415 C 0 0 0 0 0 0 -0.4627 1.5066 -2.9141 O 0 0 0 0 0 0 1.3177 2.6264 -1.7873 C 0 0 2 0 0 0 1.2374 3.5258 -2.4000 H 0 0 0 0 0 0 2.4035 1.7279 -2.3929 C 0 0 0 0 0 0 3.7191 2.4922 -2.5977 C 0 0 0 0 0 0 4.2410 2.4594 -3.7094 O 0 0 0 0 0 0 4.3045 3.1149 -1.5012 N 0 0 0 0 0 0 3.6139 3.3896 -0.4407 C 0 0 0 0 0 0 1.8374 3.1663 -0.1339 S 0 0 0 0 0 0 4.1808 3.9464 0.6938 N 0 0 0 0 0 0 5.4142 4.3057 1.1038 C 0 0 0 0 0 0 6.5002 4.5200 0.2237 C 0 0 0 0 0 0 7.7567 4.8994 0.7296 C 0 0 0 0 0 0 7.9330 5.0715 2.1140 C 0 0 0 0 0 0 6.8532 4.8699 2.9946 C 0 0 0 0 0 0 5.5833 4.4883 2.4942 C 0 0 0 0 0 0 4.4697 4.2818 3.2852 O 0 0 0 0 0 0 4.6130 4.4226 4.6918 C 0 0 0 0 0 0 9.0816 5.1585 -0.3437 Cl 0 0 0 0 0 0 -6.5173 0.4921 1.2464 H 0 0 0 0 0 0 -6.5548 -0.4191 -0.2626 H 0 0 0 0 0 0 -5.8538 -1.1464 1.1887 H 0 0 0 0 0 0 -4.4698 -0.7565 -1.6047 H 0 0 0 0 0 0 -2.2682 0.1133 -2.2099 H 0 0 0 0 0 0 -2.1925 2.4369 1.4499 H 0 0 0 0 0 0 -4.4073 1.5416 2.0475 H 0 0 0 0 0 0 -0.3192 2.3728 0.0804 H 0 0 0 0 0 0 2.5881 0.8591 -1.7601 H 0 0 0 0 0 0 2.0820 1.3380 -3.3606 H 0 0 0 0 0 0 3.5837 4.0191 1.5078 H 0 0 0 0 0 0 6.3876 4.4006 -0.8433 H 0 0 0 0 0 0 8.8995 5.3631 2.4982 H 0 0 0 0 0 0 7.0271 5.0178 4.0489 H 0 0 0 0 0 0 4.9021 5.4387 4.9637 H 0 0 0 0 0 0 3.6585 4.2124 5.1743 H 0 0 0 0 0 0 5.3450 3.7189 5.0910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00804268 > 11_S_18_9_13_12 > -25.1595 > 9.03817e-05 > 1 > 11_S_18_9_13_12 > 11_S_18_9_13_12 > ZINC00804268-434 $$$$ ZINC00804271 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0279 3.3500 1.9868 C 0 0 0 0 0 0 -1.1290 2.0503 1.4241 O 0 0 0 0 0 0 -2.3614 1.4353 1.4233 C 0 0 0 0 0 0 -3.5468 2.0205 1.9307 C 0 0 0 0 0 0 -4.7652 1.3155 1.8873 C 0 0 0 0 0 0 -4.8265 0.0144 1.3463 C 0 0 0 0 0 0 -3.6446 -0.5666 0.8298 C 0 0 0 0 0 0 -2.4283 0.1409 0.8740 C 0 0 0 0 0 0 -6.0980 -0.6211 1.3253 N 0 0 0 0 0 0 -6.4134 -1.9169 1.1452 C 0 0 0 0 0 0 -5.5852 -2.8103 0.9847 O 0 0 0 0 0 0 -7.9051 -2.2833 1.1750 C 0 0 2 0 0 0 -8.0475 -2.8923 2.0692 H 0 0 0 0 0 0 -8.2998 -3.1234 -0.0463 C 0 0 0 0 0 0 -9.7037 -3.7243 0.1123 C 0 0 0 0 0 0 -9.8376 -4.9345 -0.0511 O 0 0 0 0 0 0 -10.7718 -2.8664 0.3492 N 0 0 0 0 0 0 -10.5801 -1.6699 0.8059 C 0 0 0 0 0 0 -9.0334 -0.8688 1.3219 S 0 0 0 0 0 0 -11.6150 -0.7675 0.9876 N 0 0 0 0 0 0 -12.9450 -0.7372 0.7668 C 0 0 0 0 0 0 -13.7338 -1.8959 0.5795 C 0 0 0 0 0 0 -15.1185 -1.7813 0.3596 C 0 0 0 0 0 0 -15.7218 -0.5115 0.3312 C 0 0 0 0 0 0 -14.9438 0.6454 0.5276 C 0 0 0 0 0 0 -13.5482 0.5400 0.7505 C 0 0 0 0 0 0 -12.7144 1.6207 0.9638 O 0 0 0 0 0 0 -13.2821 2.9224 0.9176 C 0 0 0 0 0 0 -16.0799 -3.1944 0.1290 Cl 0 0 0 0 0 0 -1.6475 4.0672 1.4469 H 0 0 0 0 0 0 0.0051 3.6912 1.9197 H 0 0 0 0 0 0 -1.3073 3.3508 3.0413 H 0 0 0 0 0 0 -3.5480 3.0108 2.3587 H 0 0 0 0 0 0 -5.6531 1.7869 2.2820 H 0 0 0 0 0 0 -3.6418 -1.5509 0.3869 H 0 0 0 0 0 0 -1.5329 -0.3158 0.4787 H 0 0 0 0 0 0 -6.8916 -0.0248 1.5018 H 0 0 0 0 0 0 -8.2663 -2.5259 -0.9580 H 0 0 0 0 0 0 -7.5934 -3.9427 -0.1920 H 0 0 0 0 0 0 -11.3523 0.1770 1.2387 H 0 0 0 0 0 0 -13.2945 -2.8817 0.6037 H 0 0 0 0 0 0 -16.7854 -0.4281 0.1623 H 0 0 0 0 0 0 -15.4447 1.6005 0.5047 H 0 0 0 0 0 0 -12.5001 3.6629 1.0855 H 0 0 0 0 0 0 -13.7272 3.1296 -0.0567 H 0 0 0 0 0 0 -14.0350 3.0573 1.6954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00804271 > 12_S_19_10_14_13 > -24.6127 > 0.00014601 > 1 > 12_S_19_10_14_13 > 12_S_19_10_14_13 > ZINC00804271-435 $$$$ ZINC00804724 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.5888 -0.6796 -2.2146 C 0 0 0 0 0 0 5.1708 -0.1111 -2.0907 C 0 0 0 0 0 0 4.2310 -1.1699 -1.6907 N 0 0 0 0 0 0 3.4894 -1.8576 -2.7605 C 0 0 0 0 0 0 2.3467 -0.9958 -3.3198 C 0 0 0 0 0 0 3.7939 -1.3736 -0.0234 S 0 0 0 0 0 0 4.9111 -0.8651 0.7858 O 0 0 0 0 0 0 3.3103 -2.7526 0.1405 O 0 0 0 0 0 0 2.4055 -0.2563 0.1735 C 0 0 0 0 0 0 1.0960 -0.7697 0.2398 C 0 0 0 0 0 0 0.0054 0.1110 0.3835 C 0 0 0 0 0 0 0.2175 1.5058 0.4525 C 0 0 0 0 0 0 1.5414 2.0099 0.4078 C 0 0 0 0 0 0 2.6321 1.1291 0.2673 C 0 0 0 0 0 0 -0.9241 2.3348 0.6125 N 0 0 0 0 0 0 -1.0887 3.6232 0.2624 C 0 0 0 0 0 0 -0.2121 4.3120 -0.2538 O 0 0 0 0 0 0 -2.4137 4.2048 0.5695 C 0 0 0 0 0 0 -2.7627 5.4793 0.9550 C 0 0 0 0 0 0 -4.1920 5.6401 1.1114 C 0 0 0 0 0 0 -4.9734 6.7569 1.4929 C 0 0 0 0 0 0 -6.3770 6.6918 1.5848 C 0 0 0 0 0 0 -7.0435 5.4890 1.2930 C 0 0 0 0 0 0 -6.3051 4.3552 0.9100 C 0 0 0 0 0 0 -4.9020 4.4305 0.8217 C 0 0 0 0 0 0 -3.7911 3.1476 0.3651 S 0 0 0 0 0 0 -1.7236 6.7953 1.2600 Cl 0 0 0 0 0 0 6.9240 -1.1032 -1.2668 H 0 0 0 0 0 0 6.6383 -1.4659 -2.9679 H 0 0 0 0 0 0 7.2974 0.0989 -2.4975 H 0 0 0 0 0 0 4.8637 0.3391 -3.0343 H 0 0 0 0 0 0 5.1614 0.6868 -1.3482 H 0 0 0 0 0 0 4.1819 -2.1249 -3.5595 H 0 0 0 0 0 0 3.0934 -2.8000 -2.3794 H 0 0 0 0 0 0 2.7095 -0.0616 -3.7472 H 0 0 0 0 0 0 1.8193 -1.5303 -4.1102 H 0 0 0 0 0 0 1.6146 -0.7497 -2.5524 H 0 0 0 0 0 0 0.9372 -1.8366 0.1773 H 0 0 0 0 0 0 -0.9937 -0.2977 0.4305 H 0 0 0 0 0 0 1.7440 3.0682 0.4898 H 0 0 0 0 0 0 3.6427 1.5080 0.2392 H 0 0 0 0 0 0 -1.7553 1.8902 0.9678 H 0 0 0 0 0 0 -4.4656 7.6835 1.7169 H 0 0 0 0 0 0 -6.9416 7.5662 1.8787 H 0 0 0 0 0 0 -8.1220 5.4386 1.3623 H 0 0 0 0 0 0 -6.8107 3.4282 0.6822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC00804724 > 6.77876 > 0.000164518 > 1 > ZINC00804724-436 $$$$ ZINC00804725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0277 -1.0329 1.7413 C 0 0 0 0 0 0 -0.6540 -1.7018 1.5925 C 0 0 0 0 0 0 0.4654 -0.7080 1.2374 C 0 0 1 0 0 0 0.4760 0.0825 1.9908 H 0 0 0 0 0 0 1.8492 -1.3717 1.2284 C 0 0 0 0 0 0 0.2045 -0.1181 -0.0788 N 0 0 2 0 0 0 0.0767 1.5868 -0.2238 S 0 0 0 0 0 0 -0.2597 1.8620 -1.6271 O 0 0 0 0 0 0 -0.7897 2.0528 0.8683 O 0 0 0 0 0 0 1.7549 2.1257 0.0906 C 0 0 0 0 0 0 2.0989 2.6804 1.3372 C 0 0 0 0 0 0 3.4282 3.0791 1.5814 C 0 0 0 0 0 0 4.4187 2.9178 0.5798 C 0 0 0 0 0 0 4.0539 2.3748 -0.6725 C 0 0 0 0 0 0 2.7255 1.9730 -0.9159 C 0 0 0 0 0 0 5.7725 3.3128 0.7495 N 0 0 0 0 0 0 6.4713 3.4871 1.8858 C 0 0 0 0 0 0 6.0275 3.2558 3.0077 O 0 0 0 0 0 0 7.8779 3.9100 1.7106 C 0 0 0 0 0 0 9.0064 3.5851 2.4289 C 0 0 0 0 0 0 10.1881 4.2643 1.9433 C 0 0 0 0 0 0 11.5363 4.2218 2.3720 C 0 0 0 0 0 0 12.5456 4.9762 1.7433 C 0 0 0 0 0 0 12.2257 5.8037 0.6529 C 0 0 0 0 0 0 10.8981 5.8750 0.1947 C 0 0 0 0 0 0 9.8966 5.1163 0.8298 C 0 0 0 0 0 0 8.1873 5.0552 0.4266 S 0 0 0 0 0 0 9.1286 2.5097 3.7454 Cl 0 0 0 0 0 0 -2.0013 -0.2452 2.4951 H 0 0 0 0 0 0 -2.3624 -0.5808 0.8074 H 0 0 0 0 0 0 -2.7833 -1.7575 2.0453 H 0 0 0 0 0 0 -0.7083 -2.4955 0.8458 H 0 0 0 0 0 0 -0.4079 -2.1936 2.5349 H 0 0 0 0 0 0 2.6336 -0.6498 0.9982 H 0 0 0 0 0 0 2.0829 -1.8043 2.2018 H 0 0 0 0 0 0 1.9052 -2.1706 0.4883 H 0 0 0 0 0 0 -0.6060 -0.5377 -0.5299 H 0 0 0 0 0 0 1.3427 2.7966 2.1000 H 0 0 0 0 0 0 3.6626 3.5117 2.5432 H 0 0 0 0 0 0 4.7886 2.2505 -1.4550 H 0 0 0 0 0 0 2.4387 1.5455 -1.8659 H 0 0 0 0 0 0 6.3070 3.4504 -0.0930 H 0 0 0 0 0 0 11.7864 3.5887 3.2106 H 0 0 0 0 0 0 13.5651 4.9199 2.0995 H 0 0 0 0 0 0 13.0002 6.3850 0.1704 H 0 0 0 0 0 0 10.6441 6.5109 -0.6408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC00804725 > 3_R_6_2_5_4 > -2.15182 > 0.000130898 > 1 > 3_R_6_2_5_4 > 6_R_7_3_37 > 3_R_6_2_5_4 > 6_R_7_3_37 > ZINC00804725-437 $$$$ ZINC00804726 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.6019 10.8561 2.9722 C 0 0 0 0 0 0 7.0676 11.1524 3.3208 C 0 0 0 0 0 0 8.0237 11.0038 2.1243 C 0 0 2 0 0 0 7.9106 10.0014 1.7074 H 0 0 0 0 0 0 9.4921 11.1807 2.5320 C 0 0 0 0 0 0 7.6911 11.9883 1.0927 N 0 0 1 0 0 0 7.5959 11.5197 -0.5568 S 0 0 0 0 0 0 8.7544 10.6597 -0.8390 O 0 0 0 0 0 0 7.3477 12.7458 -1.3267 O 0 0 0 0 0 0 6.1060 10.5265 -0.5893 C 0 0 0 0 0 0 4.8505 11.1606 -0.6220 C 0 0 0 0 0 0 3.6751 10.3839 -0.6116 C 0 0 0 0 0 0 3.7542 8.9696 -0.5652 C 0 0 0 0 0 0 5.0216 8.3458 -0.5608 C 0 0 0 0 0 0 6.1975 9.1221 -0.5665 C 0 0 0 0 0 0 2.6092 8.1307 -0.5688 N 0 0 0 0 0 0 1.3761 8.3888 -0.0972 C 0 0 0 0 0 0 1.0459 9.4588 0.4082 O 0 0 0 0 0 0 0.3906 7.2964 -0.2501 C 0 0 0 0 0 0 -0.9631 7.3419 -0.4950 C 0 0 0 0 0 0 -1.5660 6.0270 -0.5269 C 0 0 0 0 0 0 -2.9013 5.6132 -0.7485 C 0 0 0 0 0 0 -3.2756 4.2558 -0.7380 C 0 0 0 0 0 0 -2.3079 3.2638 -0.5022 C 0 0 0 0 0 0 -0.9694 3.6316 -0.2773 C 0 0 0 0 0 0 -0.6054 4.9915 -0.2904 C 0 0 0 0 0 0 0.9952 5.6703 -0.0339 S 0 0 0 0 0 0 -1.9261 8.7224 -0.7625 Cl 0 0 0 0 0 0 5.4900 9.8626 2.5368 H 0 0 0 0 0 0 4.9770 10.8963 3.8648 H 0 0 0 0 0 0 5.2005 11.5801 2.2638 H 0 0 0 0 0 0 7.3786 10.4649 4.1090 H 0 0 0 0 0 0 7.1500 12.1528 3.7487 H 0 0 0 0 0 0 9.6758 12.1713 2.9493 H 0 0 0 0 0 0 9.7867 10.4435 3.2792 H 0 0 0 0 0 0 10.1532 11.0566 1.6729 H 0 0 0 0 0 0 6.9504 12.6408 1.3400 H 0 0 0 0 0 0 4.7967 12.2391 -0.6552 H 0 0 0 0 0 0 2.7221 10.8925 -0.6465 H 0 0 0 0 0 0 5.1057 7.2687 -0.5406 H 0 0 0 0 0 0 7.1698 8.6511 -0.5502 H 0 0 0 0 0 0 2.7435 7.1865 -0.8936 H 0 0 0 0 0 0 -3.6484 6.3721 -0.9289 H 0 0 0 0 0 0 -4.3062 3.9769 -0.9103 H 0 0 0 0 0 0 -2.5950 2.2207 -0.4928 H 0 0 0 0 0 0 -0.2209 2.8747 -0.0932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC00804726 > 3_S_6_2_5_4 > -2.73091 > 4.93181e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_37 > 3_S_6_2_5_4 > 6_S_7_3_37 > ZINC00804726-438 $$$$ ZINC00805898 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5616 -10.3692 -7.1734 C 0 0 0 0 0 0 1.8250 -9.7360 -7.3107 O 0 0 0 0 0 0 2.4102 -9.2028 -6.1834 C 0 0 0 0 0 0 3.6624 -8.5814 -6.3477 C 0 0 0 0 0 0 4.3349 -8.0067 -5.2530 C 0 0 0 0 0 0 3.7644 -8.0432 -3.9588 C 0 0 0 0 0 0 2.5063 -8.6696 -3.7921 C 0 0 0 0 0 0 1.8355 -9.2421 -4.8899 C 0 0 0 0 0 0 4.4445 -7.4563 -2.8419 N 0 0 0 0 0 0 5.7497 -7.6212 -2.5679 C 0 0 0 0 0 0 6.5542 -8.3128 -3.1909 O 0 0 0 0 0 0 6.1665 -6.8365 -1.3339 C 0 0 0 0 0 0 4.8524 -6.2142 -0.8549 C 0 0 2 0 0 0 4.5584 -6.6579 0.0968 H 0 0 0 0 0 0 3.8647 -6.6587 -1.9297 C 0 0 0 0 0 0 2.6934 -6.2770 -1.9207 O 0 0 0 0 0 0 4.9660 -4.4054 -0.6663 S 0 0 0 0 0 0 3.5202 -4.0732 0.3921 C 0 0 0 0 0 0 3.2497 -2.5832 0.5914 C 0 0 0 0 0 0 3.1209 -2.1453 1.7318 O 0 0 0 0 0 0 3.1426 -1.8490 -0.5311 N 0 0 0 0 0 0 2.8965 -0.4554 -0.6854 C 0 0 0 0 0 0 3.0470 0.4924 0.3574 C 0 0 0 0 0 0 2.7986 1.8586 0.1194 C 0 0 0 0 0 0 2.4049 2.2939 -1.1601 C 0 0 0 0 0 0 2.2634 1.3616 -2.2033 C 0 0 0 0 0 0 2.5113 -0.0043 -1.9672 C 0 0 0 0 0 0 1.8905 1.7771 -3.4362 F 0 0 0 0 0 0 0.6161 -11.2254 -6.4997 H 0 0 0 0 0 0 -0.1963 -9.6722 -6.8132 H 0 0 0 0 0 0 0.2357 -10.7361 -8.1465 H 0 0 0 0 0 0 4.1128 -8.5472 -7.3288 H 0 0 0 0 0 0 5.2954 -7.5410 -5.4219 H 0 0 0 0 0 0 2.0384 -8.7158 -2.8192 H 0 0 0 0 0 0 0.8778 -9.7054 -4.7115 H 0 0 0 0 0 0 6.9131 -6.0917 -1.6104 H 0 0 0 0 0 0 6.5995 -7.5057 -0.5902 H 0 0 0 0 0 0 3.6763 -4.5433 1.3636 H 0 0 0 0 0 0 2.6255 -4.5233 -0.0364 H 0 0 0 0 0 0 3.2235 -2.3771 -1.3864 H 0 0 0 0 0 0 3.3590 0.1997 1.3490 H 0 0 0 0 0 0 2.9131 2.5733 0.9213 H 0 0 0 0 0 0 2.2139 3.3406 -1.3460 H 0 0 0 0 0 0 2.3943 -0.6983 -2.7861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC00805898 > 13_R_17_15_12_14 > 33.1812 > 0.000124281 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC00805898-439 $$$$ ZINC00806070 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.8644 2.1778 0.1315 C 0 0 0 0 0 0 -2.3807 3.4971 0.0389 C 0 0 0 0 0 0 -1.1106 3.8327 0.5564 C 0 0 0 0 0 0 -0.3210 2.8180 1.1541 C 0 0 0 0 0 0 -0.8081 1.4983 1.2464 C 0 0 0 0 0 0 -2.0794 1.1793 0.7368 C 0 0 0 0 0 0 -0.0538 0.5208 1.8255 O 0 0 0 0 0 0 -0.6878 5.1836 0.4115 N 0 0 0 0 0 0 0.2973 5.8411 1.0493 C 0 0 0 0 0 0 1.0190 5.3637 1.9207 O 0 0 0 0 0 0 0.4432 7.2786 0.6425 C 0 0 0 0 0 0 -0.6927 8.1174 0.6728 C 0 0 0 0 0 0 -0.6013 9.4857 0.3430 C 0 0 0 0 0 0 0.6513 10.0353 -0.0299 C 0 0 0 0 0 0 1.7840 9.1981 -0.0620 C 0 0 0 0 0 0 1.6947 7.8320 0.2702 C 0 0 0 0 0 0 3.1351 6.8801 0.1692 Cl 0 0 0 0 0 0 0.8827 11.7005 -0.4319 Cl 0 0 0 0 0 0 -2.1370 10.4318 0.4223 S 0 0 0 0 0 0 -2.0905 11.5564 -0.5213 O 0 0 0 0 0 0 -3.2506 9.4725 0.3554 O 0 0 0 0 0 0 -2.1377 11.0850 2.0310 N 0 0 0 0 0 0 -2.4468 10.2117 3.1806 C 0 0 0 0 0 0 -1.1715 9.8267 3.9518 C 0 0 0 0 0 0 -0.3779 11.0728 4.3628 C 0 0 0 0 0 0 -0.0555 11.9163 3.1233 C 0 0 0 0 0 0 -1.3331 12.2825 2.3450 C 0 0 0 0 0 0 -3.8392 1.9290 -0.2617 H 0 0 0 0 0 0 -3.0021 4.2473 -0.4292 H 0 0 0 0 0 0 0.6640 3.0329 1.5384 H 0 0 0 0 0 0 -2.4502 0.1667 0.8082 H 0 0 0 0 0 0 0.7726 0.8308 2.1640 H 0 0 0 0 0 0 -1.2203 5.7370 -0.2401 H 0 0 0 0 0 0 -1.6498 7.7190 0.9778 H 0 0 0 0 0 0 2.7406 9.6116 -0.3471 H 0 0 0 0 0 0 -3.1328 10.7429 3.8417 H 0 0 0 0 0 0 -2.9793 9.3199 2.8483 H 0 0 0 0 0 0 -0.5450 9.1754 3.3427 H 0 0 0 0 0 0 -1.4378 9.2487 4.8377 H 0 0 0 0 0 0 0.5414 10.7848 4.8738 H 0 0 0 0 0 0 -0.9588 11.6645 5.0716 H 0 0 0 0 0 0 0.6331 11.3703 2.4802 H 0 0 0 0 0 0 0.4668 12.8270 3.4191 H 0 0 0 0 0 0 -1.0879 12.8247 1.4308 H 0 0 0 0 0 0 -1.9454 12.9613 2.9398 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00806070 > 14.1932 > 6.38981e-05 > 1 > ZINC00806070-440 $$$$ ZINC00806071 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.3799 0.1316 -2.2752 C 0 0 0 0 0 0 11.7172 1.3176 -1.5948 C 0 0 0 0 0 0 10.7310 2.0260 -0.8820 C 0 0 0 0 0 0 9.4072 1.5452 -0.8498 C 0 0 0 0 0 0 9.0644 0.3558 -1.5249 C 0 0 0 0 0 0 10.0571 -0.3516 -2.2440 C 0 0 0 0 0 0 7.7047 -0.0262 -1.4215 N 0 0 0 0 0 0 7.0743 -1.1312 -1.8458 C 0 0 0 0 0 0 7.6045 -2.0654 -2.4414 O 0 0 0 0 0 0 5.6123 -1.1722 -1.5054 C 0 0 0 0 0 0 5.2138 -0.9376 -0.1703 C 0 0 0 0 0 0 3.8586 -1.0114 0.2133 C 0 0 0 0 0 0 2.8714 -1.3186 -0.7568 C 0 0 0 0 0 0 3.2679 -1.5468 -2.0892 C 0 0 0 0 0 0 4.6217 -1.4796 -2.4725 C 0 0 0 0 0 0 5.0011 -1.7468 -4.1389 Cl 0 0 0 0 0 0 1.1864 -1.4577 -0.3960 Cl 0 0 0 0 0 0 3.4986 -0.6994 1.9554 S 0 0 0 0 0 0 2.1394 -0.1635 2.1069 O 0 0 0 0 0 0 4.6377 0.0396 2.5215 O 0 0 0 0 0 0 3.5284 -2.2814 2.6714 N 0 0 0 0 0 0 4.8197 -2.9577 2.9066 C 0 0 0 0 0 0 5.0796 -4.0531 1.8568 C 0 0 0 0 0 0 3.9080 -5.0400 1.7868 C 0 0 0 0 0 0 2.6063 -4.2815 1.5010 C 0 0 0 0 0 0 2.3601 -3.1749 2.5435 C 0 0 0 0 0 0 8.4383 2.2240 -0.1627 O 0 0 0 0 0 0 12.1358 -0.4108 -2.8250 H 0 0 0 0 0 0 12.7332 1.6844 -1.6221 H 0 0 0 0 0 0 11.0025 2.9353 -0.3666 H 0 0 0 0 0 0 9.8315 -1.2606 -2.7807 H 0 0 0 0 0 0 7.1544 0.6584 -0.9220 H 0 0 0 0 0 0 5.9570 -0.7205 0.5840 H 0 0 0 0 0 0 2.5191 -1.7792 -2.8324 H 0 0 0 0 0 0 4.8010 -3.3979 3.9043 H 0 0 0 0 0 0 5.6334 -2.2315 2.9131 H 0 0 0 0 0 0 5.9990 -4.5865 2.1018 H 0 0 0 0 0 0 5.2424 -3.6046 0.8769 H 0 0 0 0 0 0 4.0882 -5.7870 1.0131 H 0 0 0 0 0 0 3.8218 -5.5797 2.7308 H 0 0 0 0 0 0 2.6466 -3.8532 0.5005 H 0 0 0 0 0 0 1.7648 -4.9754 1.4975 H 0 0 0 0 0 0 2.1628 -3.6236 3.5178 H 0 0 0 0 0 0 1.4682 -2.5988 2.2936 H 0 0 0 0 0 0 8.7653 2.9907 0.2842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00806071 > -5.22577 > 6.64255e-05 > 1 > ZINC00806071-441 $$$$ ZINC00806139 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.2151 3.2924 -2.1627 C 0 0 0 0 0 0 8.0958 4.3307 -2.5203 C 0 0 0 0 0 0 8.9983 4.1554 -3.5841 C 0 0 0 0 0 0 9.0176 2.9403 -4.2945 C 0 0 0 0 0 0 8.1368 1.9007 -3.9385 C 0 0 0 0 0 0 7.2321 2.0656 -2.8610 C 0 0 0 0 0 0 6.3008 1.0733 -2.4511 N 0 0 0 0 0 0 6.2823 -0.2454 -2.7170 C 0 0 0 0 0 0 7.1220 -0.8426 -3.3847 O 0 0 0 0 0 0 5.1255 -0.9775 -2.0994 C 0 0 0 0 0 0 4.8564 -0.7974 -0.7217 C 0 0 0 0 0 0 3.7926 -1.4849 -0.1085 C 0 0 0 0 0 0 2.9995 -2.3800 -0.8479 C 0 0 0 0 0 0 3.2616 -2.5678 -2.2184 C 0 0 0 0 0 0 4.3141 -1.8719 -2.8500 C 0 0 0 0 0 0 4.5321 -2.1198 -4.5478 Cl 0 0 0 0 0 0 3.4542 -1.2222 1.6313 S 0 0 0 0 0 0 4.6807 -0.7195 2.2672 O 0 0 0 0 0 0 2.7644 -2.4100 2.1543 O 0 0 0 0 0 0 2.3085 0.0810 1.6188 N 0 0 0 0 0 0 0.8983 -0.1818 1.2694 C 0 0 0 0 0 0 0.5735 0.2927 -0.1591 C 0 0 0 0 0 0 0.9732 1.7591 -0.3638 C 0 0 0 0 0 0 2.4579 1.9447 -0.0279 C 0 0 0 0 0 0 2.7681 1.4668 1.4023 C 0 0 0 0 0 0 9.8451 5.1685 -3.9197 O 0 0 0 0 0 0 6.5334 3.4514 -1.3405 H 0 0 0 0 0 0 8.0812 5.2645 -1.9772 H 0 0 0 0 0 0 9.7006 2.7910 -5.1176 H 0 0 0 0 0 0 8.1721 0.9887 -4.5153 H 0 0 0 0 0 0 5.5634 1.3922 -1.8465 H 0 0 0 0 0 0 5.4688 -0.1445 -0.1159 H 0 0 0 0 0 0 2.1950 -2.9112 -0.3597 H 0 0 0 0 0 0 2.6502 -3.2478 -2.7941 H 0 0 0 0 0 0 0.2632 0.3399 1.9865 H 0 0 0 0 0 0 0.6715 -1.2428 1.3824 H 0 0 0 0 0 0 -0.4927 0.1686 -0.3531 H 0 0 0 0 0 0 1.0877 -0.3328 -0.8880 H 0 0 0 0 0 0 0.7758 2.0647 -1.3918 H 0 0 0 0 0 0 0.3659 2.4004 0.2764 H 0 0 0 0 0 0 3.0662 1.3971 -0.7467 H 0 0 0 0 0 0 2.7323 2.9953 -0.1321 H 0 0 0 0 0 0 2.2667 2.1116 2.1253 H 0 0 0 0 0 0 3.8347 1.5498 1.6145 H 0 0 0 0 0 0 10.4312 4.9558 -4.6296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00806139 > 0.0404468 > 0.000108783 > 1 > ZINC00806139-442 $$$$ ZINC00806194 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.7218 3.5809 2.3096 C 0 0 0 0 0 0 -11.4148 2.4861 1.7583 C 0 0 0 0 0 0 -10.8206 1.7170 0.7396 C 0 0 0 0 0 0 -9.5320 2.0444 0.2732 C 0 0 0 0 0 0 -8.8324 3.1392 0.8219 C 0 0 0 0 0 0 -9.4334 3.9104 1.8454 C 0 0 0 0 0 0 -7.5464 3.3718 0.2756 N 0 0 0 0 0 0 -6.6475 4.3323 0.5332 C 0 0 0 0 0 0 -6.7508 5.1791 1.4169 O 0 0 0 0 0 0 -5.3968 4.2581 -0.2963 C 0 0 0 0 0 0 -5.4320 3.8260 -1.6420 C 0 0 0 0 0 0 -4.2479 3.7798 -2.4030 C 0 0 0 0 0 0 -3.0146 4.1709 -1.8433 C 0 0 0 0 0 0 -2.9753 4.6249 -0.5009 C 0 0 0 0 0 0 -4.1645 4.6679 0.2587 C 0 0 0 0 0 0 -1.4509 5.1480 0.3107 S 0 0 0 0 0 0 -1.7832 5.6308 1.6596 O 0 0 0 0 0 0 -0.6840 6.0030 -0.6071 O 0 0 0 0 0 0 -0.5792 3.6619 0.5089 N 0 0 0 0 0 0 0.6556 3.3914 -0.2448 C 0 0 0 0 0 0 1.8988 3.8707 0.5190 C 0 0 0 0 0 0 2.0659 3.2584 1.9224 C 0 0 0 0 0 0 1.0624 3.8302 2.9392 C 0 0 0 0 0 0 -0.3267 3.1622 2.9572 C 0 0 0 0 0 0 -0.9041 2.7269 1.5958 C 0 0 0 0 0 0 -1.6131 4.0625 -2.8482 Cl 0 0 0 0 0 0 -8.9470 1.3047 -0.7183 O 0 0 0 0 0 0 -11.1770 4.1719 3.0915 H 0 0 0 0 0 0 -12.4029 2.2374 2.1179 H 0 0 0 0 0 0 -11.3640 0.8807 0.3255 H 0 0 0 0 0 0 -8.9310 4.7555 2.2908 H 0 0 0 0 0 0 -7.3023 2.6997 -0.4365 H 0 0 0 0 0 0 -6.3645 3.5373 -2.1069 H 0 0 0 0 0 0 -4.2823 3.4452 -3.4298 H 0 0 0 0 0 0 -4.1302 5.0200 1.2805 H 0 0 0 0 0 0 0.7301 2.3267 -0.4664 H 0 0 0 0 0 0 0.6150 3.8962 -1.2097 H 0 0 0 0 0 0 1.8856 4.9598 0.5878 H 0 0 0 0 0 0 2.7787 3.6270 -0.0773 H 0 0 0 0 0 0 3.0711 3.4993 2.2698 H 0 0 0 0 0 0 2.0133 2.1699 1.8874 H 0 0 0 0 0 0 1.4855 3.7591 3.9417 H 0 0 0 0 0 0 0.9384 4.8991 2.7565 H 0 0 0 0 0 0 -0.2915 2.2850 3.6040 H 0 0 0 0 0 0 -1.0244 3.8458 3.4427 H 0 0 0 0 0 0 -0.5323 1.7338 1.3422 H 0 0 0 0 0 0 -1.9877 2.6307 1.6733 H 0 0 0 0 0 0 -9.4916 0.5887 -1.0097 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00806194 > 0.346918 > 7.14861e-05 > 1 > ZINC00806194-443 $$$$ ZINC00806221 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0828 1.2564 -5.8490 C 0 0 0 0 0 0 1.1041 1.3477 -4.7335 C 0 0 0 0 0 0 1.0196 0.4796 -3.6262 C 0 0 0 0 0 0 1.9666 0.5651 -2.5877 C 0 0 0 0 0 0 3.0120 1.5106 -2.6244 C 0 0 0 0 0 0 3.0779 2.3808 -3.7525 C 0 0 0 0 0 0 2.1371 2.3040 -4.7961 C 0 0 0 0 0 0 4.4537 3.4681 -3.5811 S 0 0 0 0 0 0 4.8187 2.6860 -2.0403 C 0 0 0 0 0 0 4.0035 1.6922 -1.6670 N 0 0 0 0 0 0 5.9329 3.1129 -1.2784 N 0 0 0 0 0 0 6.3535 2.7295 -0.0592 C 0 0 0 0 0 0 5.8070 1.8867 0.6477 O 0 0 0 0 0 0 7.6210 3.4131 0.4571 C 0 0 0 0 0 0 7.8476 4.6231 -0.2619 O 0 0 0 0 0 0 8.9442 5.3575 -0.0040 C 0 0 0 0 0 0 9.7948 5.0209 0.8232 O 0 0 0 0 0 0 9.0246 6.6049 -0.8396 C 0 0 0 0 0 0 7.8529 7.0612 -1.4985 C 0 0 0 0 0 0 7.8632 8.2255 -2.2863 C 0 0 0 0 0 0 9.0481 8.9633 -2.4244 C 0 0 0 0 0 0 10.2201 8.5339 -1.7797 C 0 0 0 0 0 0 10.2345 7.3529 -0.9952 C 0 0 0 0 0 0 11.4280 6.9312 -0.3325 N 0 0 0 0 0 0 12.7146 7.1713 -0.6377 C 0 0 0 0 0 0 13.0985 7.8346 -1.5972 O 0 0 0 0 0 0 13.7426 6.5372 0.2887 C 0 0 0 0 0 0 0.5230 1.5347 -6.8071 H 0 0 0 0 0 0 -0.3040 0.2409 -5.9424 H 0 0 0 0 0 0 -0.7554 1.9244 -5.6487 H 0 0 0 0 0 0 0.2285 -0.2551 -3.5677 H 0 0 0 0 0 0 1.9047 -0.0986 -1.7390 H 0 0 0 0 0 0 2.2152 2.9790 -5.6355 H 0 0 0 0 0 0 6.4967 3.8358 -1.6974 H 0 0 0 0 0 0 7.5081 3.6199 1.5230 H 0 0 0 0 0 0 8.4605 2.7259 0.3365 H 0 0 0 0 0 0 6.9156 6.5340 -1.4001 H 0 0 0 0 0 0 6.9598 8.5590 -2.7772 H 0 0 0 0 0 0 9.0618 9.8643 -3.0207 H 0 0 0 0 0 0 11.1065 9.1396 -1.8975 H 0 0 0 0 0 0 11.2806 6.2804 0.4290 H 0 0 0 0 0 0 13.6385 5.4522 0.2911 H 0 0 0 0 0 0 14.7529 6.7813 -0.0411 H 0 0 0 0 0 0 13.6189 6.9061 1.3068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00806221 > -13.3412 > 6.94828e-05 > 1 > ZINC00806221-444 $$$$ ZINC00806551 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.2229 10.1659 -1.6010 C 0 0 0 0 0 0 4.8362 8.9338 -0.8013 C 0 0 0 0 0 0 5.6134 8.4190 0.2592 C 0 0 0 0 0 0 5.0791 7.2849 0.8939 C 0 0 0 0 0 0 3.9370 6.7000 0.4913 N 0 0 0 0 0 0 3.3054 7.2547 -0.5303 C 0 0 0 0 0 0 3.6896 8.3358 -1.1886 N 0 0 0 0 0 0 2.1245 6.7194 -0.9847 N 0 0 0 0 0 0 1.3864 5.6130 -0.5745 C 0 0 0 0 0 0 0.0947 5.5047 -0.9119 N 0 0 0 0 0 0 -0.4238 4.3020 -0.4398 C 0 0 0 0 0 0 -1.7543 3.8487 -0.5737 C 0 0 0 0 0 0 -2.1601 2.6035 -0.0540 C 0 0 0 0 0 0 -1.2311 1.7819 0.6126 C 0 0 0 0 0 0 0.1037 2.2051 0.7592 C 0 0 0 0 0 0 0.4974 3.4514 0.2373 C 0 0 0 0 0 0 2.0829 4.2133 0.2704 S 0 0 0 0 0 0 6.8848 9.0587 0.7402 C 0 0 0 0 0 0 6.9595 10.2814 0.8286 O 0 0 0 0 0 0 7.8970 8.2089 0.9903 N 0 0 0 0 0 0 9.2069 8.4589 1.4794 C 0 0 0 0 0 0 9.6600 9.7149 1.9506 C 0 0 0 0 0 0 10.9773 9.8601 2.4226 C 0 0 0 0 0 0 11.8472 8.7556 2.4317 C 0 0 0 0 0 0 11.4001 7.5027 1.9721 C 0 0 0 0 0 0 10.0752 7.3434 1.4943 C 0 0 0 0 0 0 9.5614 6.1460 1.0343 O 0 0 0 0 0 0 10.4151 5.0108 1.0193 C 0 0 0 0 0 0 5.1181 11.0603 -0.9869 H 0 0 0 0 0 0 6.2568 10.0984 -1.9391 H 0 0 0 0 0 0 4.5888 10.2836 -2.4801 H 0 0 0 0 0 0 5.5777 6.8255 1.7351 H 0 0 0 0 0 0 1.6763 7.3046 -1.6669 H 0 0 0 0 0 0 -2.4646 4.4794 -1.0853 H 0 0 0 0 0 0 -3.1851 2.2790 -0.1677 H 0 0 0 0 0 0 -1.5444 0.8257 1.0109 H 0 0 0 0 0 0 0.8266 1.5835 1.2671 H 0 0 0 0 0 0 7.7524 7.2341 0.7742 H 0 0 0 0 0 0 9.0181 10.5821 1.9649 H 0 0 0 0 0 0 11.3172 10.8219 2.7788 H 0 0 0 0 0 0 12.8585 8.8691 2.7948 H 0 0 0 0 0 0 12.0957 6.6785 1.9987 H 0 0 0 0 0 0 11.2823 5.1722 0.3774 H 0 0 0 0 0 0 10.7512 4.7511 2.0240 H 0 0 0 0 0 0 9.8686 4.1546 0.6241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00806551 > -90.466 > 7.66631e-05 > 1 > ZINC00806551-445 $$$$ ZINC00806557 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 15.3395 4.9142 1.7219 C 0 0 0 0 0 0 13.9024 4.8979 1.1982 C 0 0 0 0 0 0 13.2046 5.9915 1.7756 O 0 0 0 0 0 0 11.8834 6.1798 1.4335 C 0 0 0 0 0 0 11.2265 7.2825 2.0120 C 0 0 0 0 0 0 9.8763 7.5559 1.7223 C 0 0 0 0 0 0 9.1557 6.7251 0.8328 C 0 0 0 0 0 0 9.8065 5.6121 0.2612 C 0 0 0 0 0 0 11.1576 5.3415 0.5525 C 0 0 0 0 0 0 7.7850 6.9203 0.5088 N 0 0 0 0 0 0 7.0484 8.0435 0.6084 C 0 0 0 0 0 0 7.4976 9.1448 0.9141 O 0 0 0 0 0 0 5.6020 7.9026 0.2290 C 0 0 0 0 0 0 4.8135 6.8520 0.7276 C 0 0 0 0 0 0 3.5148 6.7077 0.4115 N 0 0 0 0 0 0 2.9819 7.6273 -0.3766 C 0 0 0 0 0 0 3.6088 8.6781 -0.8794 N 0 0 0 0 0 0 4.9150 8.8360 -0.5780 C 0 0 0 0 0 0 5.5748 10.0605 -1.1884 C 0 0 0 0 0 0 1.6559 7.5519 -0.7274 N 0 0 0 0 0 0 0.6607 6.6320 -0.4097 C 0 0 0 0 0 0 -0.6294 6.9630 -0.5503 N 0 0 0 0 0 0 -1.4397 5.8787 -0.2248 C 0 0 0 0 0 0 -2.8514 5.8532 -0.2234 C 0 0 0 0 0 0 -3.5630 4.6874 0.1227 C 0 0 0 0 0 0 -2.8665 3.5153 0.4740 C 0 0 0 0 0 0 -1.4587 3.5086 0.4788 C 0 0 0 0 0 0 -0.7584 4.6793 0.1328 C 0 0 0 0 0 0 0.9788 4.9447 0.0482 S 0 0 0 0 0 0 15.3592 4.8234 2.8081 H 0 0 0 0 0 0 15.9174 4.0895 1.3049 H 0 0 0 0 0 0 15.8406 5.8448 1.4548 H 0 0 0 0 0 0 13.4242 3.9552 1.4690 H 0 0 0 0 0 0 13.9076 4.9806 0.1102 H 0 0 0 0 0 0 11.7663 7.9272 2.6898 H 0 0 0 0 0 0 9.4130 8.4060 2.2004 H 0 0 0 0 0 0 9.2784 4.9558 -0.4146 H 0 0 0 0 0 0 11.6148 4.4826 0.0866 H 0 0 0 0 0 0 7.3296 6.1209 0.1004 H 0 0 0 0 0 0 5.2304 6.0994 1.3809 H 0 0 0 0 0 0 5.8089 10.7877 -0.4107 H 0 0 0 0 0 0 6.5000 9.7890 -1.6964 H 0 0 0 0 0 0 4.9210 10.5427 -1.9155 H 0 0 0 0 0 0 1.3400 8.3740 -1.2106 H 0 0 0 0 0 0 -3.3834 6.7522 -0.4935 H 0 0 0 0 0 0 -4.6442 4.6933 0.1179 H 0 0 0 0 0 0 -3.4147 2.6208 0.7393 H 0 0 0 0 0 0 -0.9128 2.6153 0.7450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC00806557 > -87.534 > 0.000133283 > 1 > ZINC00806557-446 $$$$ ZINC00806566 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3455 -1.6691 -1.7839 C 0 0 0 0 0 0 -0.3834 -0.4089 -1.3152 C 0 0 0 0 0 0 0.5579 0.4305 -0.6647 O 0 0 0 0 0 0 0.1305 1.6559 -0.1899 C 0 0 0 0 0 0 -1.2132 2.1039 -0.2492 C 0 0 0 0 0 0 -1.5700 3.3629 0.2709 C 0 0 0 0 0 0 -0.5920 4.1845 0.8597 C 0 0 0 0 0 0 0.7441 3.7490 0.9235 C 0 0 0 0 0 0 1.1098 2.4931 0.3908 C 0 0 0 0 0 0 2.3704 2.0236 0.4380 N 0 0 0 0 0 0 3.6216 2.5573 0.2656 C 0 0 0 0 0 0 4.5665 1.6477 0.1293 N 0 0 0 0 0 0 5.7673 2.1921 -0.0421 C 0 0 0 0 0 0 6.0722 3.4862 -0.0771 N 0 0 0 0 0 0 5.0071 4.2385 0.0816 C 0 0 0 0 0 0 3.7551 3.8766 0.2551 N 0 0 0 0 0 0 5.2369 5.5767 0.0604 N 0 0 0 0 0 0 6.9080 1.2336 -0.2618 C 0 0 0 0 0 0 7.0804 0.9207 -2.0384 S 0 0 0 0 0 0 8.5879 -0.0015 -2.0498 C 0 0 0 0 0 0 9.0225 -0.4947 -0.8974 N 0 0 0 0 0 0 10.1606 -1.2038 -0.9454 C 0 0 0 0 0 0 10.8533 -1.4119 -2.1449 C 0 0 0 0 0 0 10.2900 -0.8424 -3.2938 C 0 0 0 0 0 0 9.1536 -0.1353 -3.2404 N 0 0 0 0 0 0 10.9367 -0.9882 -4.6533 C 0 0 0 0 0 0 0.7840 -2.2026 -0.9403 H 0 0 0 0 0 0 -0.3368 -2.3491 -2.2937 H 0 0 0 0 0 0 1.1500 -1.4188 -2.4760 H 0 0 0 0 0 0 -1.1873 -0.6827 -0.6302 H 0 0 0 0 0 0 -0.8217 0.1023 -2.1739 H 0 0 0 0 0 0 -1.9913 1.4982 -0.6861 H 0 0 0 0 0 0 -2.5965 3.6964 0.2221 H 0 0 0 0 0 0 -0.8629 5.1484 1.2649 H 0 0 0 0 0 0 1.4845 4.3860 1.3846 H 0 0 0 0 0 0 2.3838 1.0313 0.2597 H 0 0 0 0 0 0 6.1136 5.8630 -0.3405 H 0 0 0 0 0 0 4.4289 6.1551 -0.0947 H 0 0 0 0 0 0 7.8302 1.6625 0.1315 H 0 0 0 0 0 0 6.7268 0.2970 0.2663 H 0 0 0 0 0 0 10.5252 -1.6094 -0.0132 H 0 0 0 0 0 0 11.7702 -1.9822 -2.1727 H 0 0 0 0 0 0 11.6021 -0.1464 -4.8433 H 0 0 0 0 0 0 11.5156 -1.9096 -4.7129 H 0 0 0 0 0 0 10.1805 -1.0114 -5.4388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00806566 > -349.246 > 7.76552e-05 > 1 > ZINC00806566-447 $$$$ ZINC00809582 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7839 -4.8500 3.3532 C 0 0 0 0 0 0 9.4138 -3.7294 3.9564 O 0 0 0 0 0 0 8.7125 -2.5404 4.0286 C 0 0 0 0 0 0 7.3841 -2.3764 3.5617 C 0 0 0 0 0 0 6.7301 -1.1295 3.6544 C 0 0 0 0 0 0 7.4107 -0.0375 4.2389 C 0 0 0 0 0 0 8.7271 -0.1905 4.7089 C 0 0 0 0 0 0 9.3811 -1.4404 4.6095 C 0 0 0 0 0 0 10.7079 -1.6878 5.0495 N 0 0 0 0 0 0 11.5542 -0.9262 5.7628 C 0 0 0 0 0 0 11.3141 0.2200 6.1365 O 0 0 0 0 0 0 12.8764 -1.5213 6.0638 C 0 0 0 0 0 0 14.0202 -0.9245 6.5290 C 0 0 0 0 0 0 15.1000 -1.8392 6.7135 C 0 0 0 0 0 0 14.7651 -3.1295 6.3935 C 0 0 0 0 0 0 13.1085 -3.2474 5.8617 S 0 0 0 0 0 0 5.3906 -1.0523 3.1833 N 0 0 0 0 0 0 4.6780 0.0288 2.8245 C 0 0 0 0 0 0 5.1245 1.1704 2.7389 O 0 0 0 0 0 0 3.2685 -0.2705 2.4044 C 0 0 0 0 0 0 2.4973 -1.2589 3.0805 C 0 0 0 0 0 0 1.1652 -1.5312 2.6913 C 0 0 0 0 0 0 0.6295 -0.7900 1.6272 C 0 0 0 0 0 0 1.3648 0.1794 0.9784 C 0 0 0 0 0 0 2.6878 0.4703 1.3451 C 0 0 0 0 0 0 0.6106 0.7442 0.0022 O 0 0 0 0 0 0 -0.6369 0.1016 0.0602 C 0 0 0 0 0 0 -0.6096 -0.8648 1.0797 O 0 0 0 0 0 0 8.5229 -4.6494 2.3132 H 0 0 0 0 0 0 9.4710 -5.6961 3.3620 H 0 0 0 0 0 0 7.8892 -5.1476 3.9015 H 0 0 0 0 0 0 6.8522 -3.2030 3.1184 H 0 0 0 0 0 0 6.9423 0.9302 4.3446 H 0 0 0 0 0 0 9.2116 0.6719 5.1399 H 0 0 0 0 0 0 11.0430 -2.6118 4.8223 H 0 0 0 0 0 0 14.1060 0.1323 6.7387 H 0 0 0 0 0 0 16.0683 -1.5199 7.0723 H 0 0 0 0 0 0 15.3834 -4.0149 6.4417 H 0 0 0 0 0 0 4.9077 -1.9258 3.0553 H 0 0 0 0 0 0 2.9144 -1.8044 3.9147 H 0 0 0 0 0 0 0.5707 -2.2768 3.1985 H 0 0 0 0 0 0 3.2460 1.2398 0.8305 H 0 0 0 0 0 0 -0.8457 -0.3794 -0.8961 H 0 0 0 0 0 0 -1.4154 0.8354 0.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00809582 > 23.4691 > 0.000107478 > 1 > ZINC00809582-448 $$$$ ZINC00809586 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.9724 -4.6464 3.0165 C 0 0 0 0 0 0 9.5214 -3.5710 3.7644 O 0 0 0 0 0 0 8.7528 -2.4365 3.9446 C 0 0 0 0 0 0 7.4244 -2.2970 3.4700 C 0 0 0 0 0 0 6.7003 -1.1038 3.6777 C 0 0 0 0 0 0 7.3101 -0.0433 4.3855 C 0 0 0 0 0 0 8.6259 -0.1727 4.8642 C 0 0 0 0 0 0 9.3490 -1.3692 4.6509 C 0 0 0 0 0 0 10.6817 -1.5850 5.0881 N 0 0 0 0 0 0 11.4489 -0.8743 5.9299 C 0 0 0 0 0 0 11.1045 0.1578 6.5008 O 0 0 0 0 0 0 12.8107 -1.4674 6.1540 C 0 0 0 0 0 0 12.9150 -2.8278 6.5312 C 0 0 0 0 0 0 14.1725 -3.4142 6.7710 C 0 0 0 0 0 0 15.3415 -2.6437 6.6387 C 0 0 0 0 0 0 15.2496 -1.2896 6.2665 C 0 0 0 0 0 0 13.9950 -0.6944 6.0237 C 0 0 0 0 0 0 13.9728 0.9636 5.5286 Cl 0 0 0 0 0 0 5.3658 -1.0500 3.1893 N 0 0 0 0 0 0 4.6015 0.0233 2.9259 C 0 0 0 0 0 0 4.9874 1.1892 2.9655 O 0 0 0 0 0 0 3.2174 -0.3046 2.4475 C 0 0 0 0 0 0 2.4896 -1.3954 3.0038 C 0 0 0 0 0 0 1.1807 -1.6956 2.5604 C 0 0 0 0 0 0 0.6232 -0.8790 1.5649 C 0 0 0 0 0 0 1.3156 0.1883 1.0330 C 0 0 0 0 0 0 2.6148 0.5088 1.4558 C 0 0 0 0 0 0 0.5481 0.8093 0.1025 O 0 0 0 0 0 0 -0.6638 0.1003 0.0687 C 0 0 0 0 0 0 -0.6009 -0.9621 0.9859 O 0 0 0 0 0 0 8.0856 -5.0573 3.5009 H 0 0 0 0 0 0 8.7214 -4.3392 2.0002 H 0 0 0 0 0 0 9.7082 -5.4474 2.9450 H 0 0 0 0 0 0 6.9459 -3.1003 2.9326 H 0 0 0 0 0 0 6.7870 0.8819 4.5795 H 0 0 0 0 0 0 9.0567 0.6667 5.3885 H 0 0 0 0 0 0 11.0977 -2.4304 4.7289 H 0 0 0 0 0 0 12.0236 -3.4263 6.6568 H 0 0 0 0 0 0 14.2401 -4.4525 7.0644 H 0 0 0 0 0 0 16.3087 -3.0883 6.8243 H 0 0 0 0 0 0 16.1480 -0.6988 6.1617 H 0 0 0 0 0 0 4.9328 -1.9297 2.9630 H 0 0 0 0 0 0 2.9217 -2.0003 3.7878 H 0 0 0 0 0 0 0.6189 -2.5187 2.9770 H 0 0 0 0 0 0 3.1389 1.3546 1.0334 H 0 0 0 0 0 0 -0.8311 -0.2909 -0.9355 H 0 0 0 0 0 0 -1.4840 0.7673 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809586 > 27.3132 > 0.000139943 > 1 > ZINC00809586-449 $$$$ ZINC00809712 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.1918 -2.0228 4.6186 C 0 0 0 0 0 0 2.3540 -1.4607 3.4844 C 0 0 0 0 0 0 2.2535 -2.1783 2.2747 C 0 0 0 0 0 0 1.4879 -1.6737 1.2071 C 0 0 0 0 0 0 0.8160 -0.4417 1.3340 C 0 0 0 0 0 0 0.8996 0.2662 2.5520 C 0 0 0 0 0 0 1.6694 -0.2305 3.6244 C 0 0 0 0 0 0 1.7489 0.5677 4.9138 C 0 0 0 0 0 0 0.1084 0.0261 0.2904 N 0 0 0 0 0 0 -0.2553 1.6549 -0.1403 S 0 0 0 0 0 0 -0.5935 1.5909 -1.5691 O 0 0 0 0 0 0 -1.2204 2.1359 0.8590 O 0 0 0 0 0 0 1.3102 2.5060 0.0550 C 0 0 0 0 0 0 1.5138 3.3704 1.1467 C 0 0 0 0 0 0 2.7568 4.0140 1.3067 C 0 0 0 0 0 0 3.8024 3.7907 0.3763 C 0 0 0 0 0 0 3.5763 2.9367 -0.7262 C 0 0 0 0 0 0 2.3342 2.2903 -0.8855 C 0 0 0 0 0 0 5.0743 4.4169 0.4663 N 0 0 0 0 0 0 5.6837 4.9541 1.5385 C 0 0 0 0 0 0 5.2323 4.9149 2.6815 O 0 0 0 0 0 0 7.0193 5.5481 1.3065 C 0 0 0 0 0 0 8.0073 5.8631 2.2039 C 0 0 0 0 0 0 9.1586 6.4458 1.5945 C 0 0 0 0 0 0 9.0320 6.5782 0.2358 C 0 0 0 0 0 0 7.4872 5.9935 -0.3228 S 0 0 0 0 0 0 2.5725 -2.2014 5.4978 H 0 0 0 0 0 0 3.6578 -2.9683 4.3403 H 0 0 0 0 0 0 3.9855 -1.3260 4.8885 H 0 0 0 0 0 0 2.7666 -3.1215 2.1565 H 0 0 0 0 0 0 1.4322 -2.2397 0.2890 H 0 0 0 0 0 0 0.3646 1.1960 2.6755 H 0 0 0 0 0 0 1.3763 -0.0208 5.7522 H 0 0 0 0 0 0 2.7797 0.8560 5.1209 H 0 0 0 0 0 0 1.1538 1.4796 4.8562 H 0 0 0 0 0 0 -0.0620 -0.6188 -0.4623 H 0 0 0 0 0 0 0.7172 3.5344 1.8577 H 0 0 0 0 0 0 2.8845 4.6789 2.1483 H 0 0 0 0 0 0 4.3554 2.7603 -1.4535 H 0 0 0 0 0 0 2.1572 1.6279 -1.7201 H 0 0 0 0 0 0 5.6225 4.4347 -0.3784 H 0 0 0 0 0 0 7.9322 5.6925 3.2686 H 0 0 0 0 0 0 10.0235 6.7458 2.1693 H 0 0 0 0 0 0 9.7435 6.9888 -0.4672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00809712 > -4.22958 > 7.66148e-05 > 1 > ZINC00809712-450 $$$$ ZINC00809862 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.8282 4.3651 -0.1019 C 0 0 0 0 0 0 1.7503 3.3039 0.0459 C 0 0 0 0 0 0 2.1239 1.9458 0.1210 C 0 0 0 0 0 0 1.1439 0.9470 0.2572 C 0 0 0 0 0 0 -0.2154 1.3004 0.3193 C 0 0 0 0 0 0 -0.5891 2.6603 0.2444 C 0 0 0 0 0 0 0.3852 3.6778 0.1065 C 0 0 0 0 0 0 0.0243 4.9758 0.0345 N 0 0 0 0 0 0 -1.2657 5.2579 0.0941 C 0 0 0 0 0 0 -2.2534 4.3851 0.2285 N 0 0 0 0 0 0 -1.9306 3.0867 0.3006 C 0 0 0 0 0 0 -3.0964 2.1267 0.4449 C 0 0 0 0 0 0 -1.5281 6.6099 0.0119 N 0 0 0 0 0 0 -2.6972 7.3692 -0.0095 C 0 0 0 0 0 0 -2.4533 8.7482 -0.0868 N 0 0 0 0 0 0 -1.5173 9.1127 -0.1224 H 0 0 0 0 0 0 -3.4221 9.6865 -0.1129 C 0 0 0 0 0 0 -3.1353 10.8795 -0.1680 O 0 0 0 0 0 0 -4.7818 9.1635 -0.0651 C 0 0 0 0 0 0 -4.9929 7.8290 -0.0047 C 0 0 0 0 0 0 -3.9173 6.9345 0.0366 N 0 0 0 0 0 0 -6.3869 7.2416 0.0562 C 0 0 0 0 0 0 -7.1996 7.2644 -1.5664 S 0 0 0 0 0 0 -8.6648 6.2848 -1.4564 C 0 0 0 0 0 0 -9.2333 5.9478 -0.2092 C 0 0 0 0 0 0 -10.4042 5.1653 -0.1587 C 0 0 0 0 0 0 -11.0091 4.7209 -1.3501 C 0 0 0 0 0 0 -10.4449 5.0603 -2.5946 C 0 0 0 0 0 0 -9.2745 5.8427 -2.6468 C 0 0 0 0 0 0 -12.4410 3.7625 -1.2845 Cl 0 0 0 0 0 0 2.6729 4.9318 -1.0205 H 0 0 0 0 0 0 2.7870 5.0609 0.7368 H 0 0 0 0 0 0 3.8268 3.9297 -0.1348 H 0 0 0 0 0 0 3.1657 1.6635 0.0741 H 0 0 0 0 0 0 1.4381 -0.0929 0.3138 H 0 0 0 0 0 0 -0.9562 0.5216 0.4239 H 0 0 0 0 0 0 -3.1203 1.4296 -0.3924 H 0 0 0 0 0 0 -3.0110 1.5613 1.3725 H 0 0 0 0 0 0 -4.0475 2.6610 0.4632 H 0 0 0 0 0 0 -0.6414 7.0702 -0.0658 H 0 0 0 0 0 0 -5.6150 9.8496 -0.0918 H 0 0 0 0 0 0 -6.3284 6.2115 0.4108 H 0 0 0 0 0 0 -6.9861 7.8002 0.7754 H 0 0 0 0 0 0 -8.7886 6.2839 0.7140 H 0 0 0 0 0 0 -10.8410 4.9061 0.7944 H 0 0 0 0 0 0 -10.9100 4.7206 -3.5082 H 0 0 0 0 0 0 -8.8410 6.1032 -3.6013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809862 > -109.072 > 0.000102584 > 1 > ZINC00809862-451 $$$$ ZINC00809862 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6097 4.1319 0.0221 C 0 0 0 0 0 0 1.4030 3.2125 -0.0721 C 0 0 0 0 0 0 1.6007 1.8196 -0.1694 C 0 0 0 0 0 0 0.4982 0.9518 -0.2575 C 0 0 0 0 0 0 -0.8081 1.4719 -0.2488 C 0 0 0 0 0 0 -1.0065 2.8672 -0.1514 C 0 0 0 0 0 0 0.0942 3.7531 -0.0620 C 0 0 0 0 0 0 -0.1013 5.0830 0.0309 N 0 0 0 0 0 0 -1.3443 5.5290 0.0349 C 0 0 0 0 0 0 -2.4475 4.7863 -0.0449 N 0 0 0 0 0 0 -2.2862 3.4555 -0.1369 C 0 0 0 0 0 0 -3.5636 2.6403 -0.2229 C 0 0 0 0 0 0 -1.4597 6.9018 0.1335 N 0 0 0 0 0 0 -2.5131 7.8043 0.1716 C 0 0 0 0 0 0 -2.2665 9.0747 0.2768 N 0 0 0 0 0 0 -3.9670 6.2882 -0.0010 H 0 0 0 0 0 0 -3.3218 10.0002 0.3133 C 0 0 0 0 0 0 -3.1164 11.2056 0.4135 O 0 0 0 0 0 0 -4.6859 9.4760 0.2271 C 0 0 0 0 0 0 -4.8798 8.1477 0.1248 C 0 0 0 0 0 0 -3.7970 7.2898 0.0932 N 0 0 0 0 0 0 -6.2562 7.5111 0.0197 C 0 0 0 0 0 0 -6.2258 5.7187 -0.3165 S 0 0 0 0 0 0 -7.8733 5.2261 -0.7150 C 0 0 0 0 0 0 -8.9879 5.9257 -0.2063 C 0 0 0 0 0 0 -10.2916 5.5066 -0.5388 C 0 0 0 0 0 0 -10.4830 4.3902 -1.3755 C 0 0 0 0 0 0 -9.3704 3.6896 -1.8796 C 0 0 0 0 0 0 -8.0663 4.1065 -1.5477 C 0 0 0 0 0 0 -12.0790 3.8794 -1.7803 Cl 0 0 0 0 0 0 2.6118 4.8353 -0.8113 H 0 0 0 0 0 0 2.5725 4.7064 0.9484 H 0 0 0 0 0 0 3.5477 3.5774 0.0025 H 0 0 0 0 0 0 2.6007 1.4105 -0.1768 H 0 0 0 0 0 0 0.6582 -0.1159 -0.3318 H 0 0 0 0 0 0 -1.6424 0.7897 -0.3173 H 0 0 0 0 0 0 -3.5950 2.0819 -1.1583 H 0 0 0 0 0 0 -3.6218 1.9370 0.6077 H 0 0 0 0 0 0 -4.4477 3.2768 -0.1830 H 0 0 0 0 0 0 -0.5459 7.3187 0.1891 H 0 0 0 0 0 0 -5.5157 10.1659 0.2469 H 0 0 0 0 0 0 -6.7974 7.6959 0.9481 H 0 0 0 0 0 0 -6.8073 8.0045 -0.7823 H 0 0 0 0 0 0 -8.8605 6.7767 0.4442 H 0 0 0 0 0 0 -11.1475 6.0390 -0.1506 H 0 0 0 0 0 0 -9.5195 2.8332 -2.5206 H 0 0 0 0 0 0 -7.2140 3.5687 -1.9362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00809862 > -118.271 > 6.4522e-05 > 1 > ZINC00809862-452 $$$$ ZINC00810042 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.4208 7.8266 -2.7172 C 0 0 0 0 0 0 -5.1093 7.1623 -2.7156 S 0 0 0 0 0 0 -5.5198 6.9644 -4.1111 O 0 0 0 0 0 0 -5.9171 7.9801 -1.8029 O 0 0 0 0 0 0 -4.9206 5.6001 -1.9956 N 0 0 0 0 0 0 -4.7617 5.4790 -0.5333 C 0 0 0 0 0 0 -3.3082 5.1525 -0.1485 C 0 0 0 0 0 0 -2.7947 3.9138 -0.9035 C 0 0 0 0 0 0 -2.9362 4.1569 -2.4151 C 0 0 0 0 0 0 -4.3896 4.4806 -2.7967 C 0 0 0 0 0 0 -1.3353 3.6080 -0.5538 C 0 0 0 0 0 0 -0.4940 4.5019 -0.6137 O 0 0 0 0 0 0 -1.0729 2.3424 -0.1977 N 0 0 0 0 0 0 0.1888 1.7165 -0.0241 C 0 0 0 0 0 0 1.3309 2.4016 0.4557 C 0 0 0 0 0 0 2.5506 1.7183 0.6218 C 0 0 0 0 0 0 2.6371 0.3469 0.3198 C 0 0 0 0 0 0 1.5021 -0.3434 -0.1458 C 0 0 0 0 0 0 0.2794 0.3338 -0.3217 C 0 0 0 0 0 0 -0.8083 -0.3823 -0.7651 O 0 0 0 0 0 0 -1.3753 -0.0610 -1.9762 C 0 0 0 0 0 0 -0.5988 0.3109 -3.0974 C 0 0 0 0 0 0 -1.2262 0.6629 -4.3085 C 0 0 0 0 0 0 -2.6306 0.6379 -4.4093 C 0 0 0 0 0 0 -3.4078 0.2563 -3.2989 C 0 0 0 0 0 0 -2.7801 -0.0946 -2.0877 C 0 0 0 0 0 0 3.9395 2.5584 1.2038 Cl 0 0 0 0 0 0 -2.7816 7.1825 -3.3137 H 0 0 0 0 0 0 -3.4541 8.8198 -3.1594 H 0 0 0 0 0 0 -3.0608 7.8947 -1.6948 H 0 0 0 0 0 0 -5.4284 4.6928 -0.1781 H 0 0 0 0 0 0 -5.0874 6.3968 -0.0418 H 0 0 0 0 0 0 -3.2439 4.9879 0.9280 H 0 0 0 0 0 0 -2.6703 6.0117 -0.3579 H 0 0 0 0 0 0 -3.4149 3.0598 -0.6274 H 0 0 0 0 0 0 -2.2806 4.9712 -2.7254 H 0 0 0 0 0 0 -2.6029 3.2779 -2.9688 H 0 0 0 0 0 0 -5.0221 3.6077 -2.6327 H 0 0 0 0 0 0 -4.4607 4.7104 -3.8606 H 0 0 0 0 0 0 -1.8490 1.7022 -0.2637 H 0 0 0 0 0 0 1.2889 3.4511 0.7070 H 0 0 0 0 0 0 3.5738 -0.1748 0.4519 H 0 0 0 0 0 0 1.5676 -1.3980 -0.3701 H 0 0 0 0 0 0 0.4795 0.3348 -3.0328 H 0 0 0 0 0 0 -0.6281 0.9502 -5.1615 H 0 0 0 0 0 0 -3.1105 0.9042 -5.3406 H 0 0 0 0 0 0 -4.4851 0.2268 -3.3787 H 0 0 0 0 0 0 -3.3795 -0.3936 -1.2400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00810042 > -53.0159 > 6.78384e-05 > 1 > ZINC00810042-453 $$$$ ZINC00810142 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.9507 2.2135 1.9845 C 0 0 0 0 0 0 0.3948 2.6719 2.7982 S 0 0 0 0 0 0 -0.4167 3.9186 1.8210 C 0 0 0 0 0 0 0.1662 4.3882 0.6241 C 0 0 0 0 0 0 -0.4833 5.3741 -0.1415 C 0 0 0 0 0 0 -1.7178 5.8947 0.2858 C 0 0 0 0 0 0 -2.3056 5.4319 1.4781 C 0 0 0 0 0 0 -1.6600 4.4394 2.2564 C 0 0 0 0 0 0 -2.1802 3.9143 3.4720 N 0 0 0 0 0 0 -3.3116 4.1952 4.1367 C 0 0 0 0 0 0 -4.1525 5.0166 3.7786 O 0 0 0 0 0 0 -3.5390 3.4140 5.4356 C 0 0 0 0 0 0 -4.8343 2.5867 5.3482 C 0 0 0 0 0 0 -5.1243 1.8460 6.6649 C 0 0 0 0 0 0 -5.1306 2.7724 7.8127 N 0 0 0 0 0 0 -3.9326 3.6230 7.9424 C 0 0 0 0 0 0 -3.6348 4.3753 6.6341 C 0 0 0 0 0 0 -6.6422 3.3059 8.4806 S 0 0 0 0 0 0 -7.5648 2.1619 8.4407 O 0 0 0 0 0 0 -6.3430 3.9838 9.7505 O 0 0 0 0 0 0 -7.2135 4.5342 7.3050 C 0 0 0 0 0 0 -6.8572 5.8865 7.4784 C 0 0 0 0 0 0 -7.3012 6.8494 6.5489 C 0 0 0 0 0 0 -8.1046 6.4588 5.4590 C 0 0 0 0 0 0 -8.4694 5.1074 5.2966 C 0 0 0 0 0 0 -8.0275 4.1414 6.2238 C 0 0 0 0 0 0 -8.5334 7.3848 4.5710 F 0 0 0 0 0 0 2.4648 1.4494 2.5678 H 0 0 0 0 0 0 2.6104 3.0773 1.8994 H 0 0 0 0 0 0 1.7612 1.8111 0.9891 H 0 0 0 0 0 0 1.1114 4.0051 0.2753 H 0 0 0 0 0 0 -0.0345 5.7315 -1.0573 H 0 0 0 0 0 0 -2.2187 6.6520 -0.3003 H 0 0 0 0 0 0 -3.2531 5.8584 1.7686 H 0 0 0 0 0 0 -1.5806 3.2145 3.8862 H 0 0 0 0 0 0 -2.7020 2.7339 5.6008 H 0 0 0 0 0 0 -5.6742 3.2338 5.0954 H 0 0 0 0 0 0 -4.7605 1.8640 4.5343 H 0 0 0 0 0 0 -4.3631 1.0849 6.8397 H 0 0 0 0 0 0 -6.0746 1.3140 6.6036 H 0 0 0 0 0 0 -3.0861 2.9891 8.2085 H 0 0 0 0 0 0 -4.0554 4.3251 8.7682 H 0 0 0 0 0 0 -2.7028 4.9324 6.7401 H 0 0 0 0 0 0 -4.4080 5.1220 6.4528 H 0 0 0 0 0 0 -6.2426 6.1734 8.3191 H 0 0 0 0 0 0 -7.0296 7.8878 6.6679 H 0 0 0 0 0 0 -9.0886 4.8175 4.4606 H 0 0 0 0 0 0 -8.3019 3.1026 6.1116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00810142 > -14.2919 > 7.79162e-05 > 1 > ZINC00810142-454 $$$$ ZINC00810892 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.2032 -7.0087 -2.9039 C 0 0 0 0 0 0 -7.2875 -5.7677 -2.0804 C 0 0 0 0 0 0 -8.4095 -5.2048 -1.5204 C 0 0 0 0 0 0 -8.1527 -4.0359 -0.8021 N 0 0 0 0 0 0 -6.8587 -3.7084 -0.8120 C 0 0 0 0 0 0 -5.8581 -4.8337 -1.7171 S 0 0 0 0 0 0 -6.3060 -2.5773 -0.1678 N 0 0 0 0 0 0 -6.9077 -1.6107 0.5454 C 0 0 0 0 0 0 -8.1132 -1.5451 0.7684 O 0 0 0 0 0 0 -5.9973 -0.5217 1.1143 C 0 0 0 0 0 0 -4.2504 -0.6226 0.5818 S 0 0 0 0 0 0 -3.6152 0.7976 1.4171 C 0 0 0 0 0 0 -4.3221 1.5469 2.2634 N 0 0 0 0 0 0 -3.4601 2.5201 2.7042 N 0 0 0 0 0 0 -2.2970 2.2922 2.0845 C 0 0 0 0 0 0 -2.3400 1.2123 1.2695 N 0 0 0 0 0 0 -1.2697 0.6257 0.4732 C 0 0 0 0 0 0 -0.2826 -0.1413 1.3293 C 0 0 0 0 0 0 0.9979 0.2151 1.5109 C 0 0 0 0 0 0 -1.1181 3.1206 2.3342 C 0 0 0 0 0 0 -0.4836 3.7775 1.2566 C 0 0 0 0 0 0 0.6752 4.5486 1.4710 C 0 0 0 0 0 0 1.2052 4.6715 2.7690 C 0 0 0 0 0 0 0.5686 4.0357 3.8516 C 0 0 0 0 0 0 -0.5955 3.2707 3.6435 C 0 0 0 0 0 0 -1.1958 2.6930 4.7269 O 0 0 0 0 0 0 -6.5524 -7.7440 -2.4303 H 0 0 0 0 0 0 -8.1857 -7.4638 -3.0328 H 0 0 0 0 0 0 -6.8024 -6.7898 -3.8939 H 0 0 0 0 0 0 -9.4266 -5.5651 -1.5803 H 0 0 0 0 0 0 -5.3080 -2.4654 -0.2572 H 0 0 0 0 0 0 -6.0473 -0.5746 2.2025 H 0 0 0 0 0 0 -6.4055 0.4471 0.8237 H 0 0 0 0 0 0 -0.7611 1.4131 -0.0809 H 0 0 0 0 0 0 -1.6862 -0.0461 -0.2768 H 0 0 0 0 0 0 -0.6583 -1.0289 1.8198 H 0 0 0 0 0 0 1.4115 1.0979 1.0443 H 0 0 0 0 0 0 1.6548 -0.3721 2.1366 H 0 0 0 0 0 0 -0.8895 3.6941 0.2594 H 0 0 0 0 0 0 1.1563 5.0476 0.6417 H 0 0 0 0 0 0 2.0939 5.2621 2.9390 H 0 0 0 0 0 0 0.9686 4.1422 4.8497 H 0 0 0 0 0 0 -2.1050 2.4694 4.5635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00810892 > -0.15418 > 0.00014245 > 1 > ZINC00810892-455 $$$$ ZINC00812069 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4235 -1.6857 -0.9672 C 0 0 0 0 0 0 1.3081 -0.9062 -0.5599 O 0 0 0 0 0 0 1.4934 0.4495 -0.3701 C 0 0 0 0 0 0 2.7334 1.1105 -0.5468 C 0 0 0 0 0 0 2.8387 2.4989 -0.3434 C 0 0 0 0 0 0 1.7072 3.2565 0.0169 C 0 0 0 0 0 0 0.4704 2.5996 0.2143 C 0 0 0 0 0 0 0.3671 1.1996 0.0327 C 0 0 0 0 0 0 -0.8403 0.4735 0.1952 N 0 0 0 0 0 0 -1.9066 0.7520 0.9596 C 0 0 0 0 0 0 -2.0648 1.7883 1.6005 O 0 0 0 0 0 0 -2.9810 -0.2960 0.9374 C 0 0 0 0 0 0 -2.6647 -1.6723 0.8728 C 0 0 0 0 0 0 -3.6888 -2.6400 0.8712 C 0 0 0 0 0 0 -5.0502 -2.2511 0.9433 C 0 0 0 0 0 0 -5.3585 -0.8742 1.0241 C 0 0 0 0 0 0 -4.3340 0.0907 1.0266 C 0 0 0 0 0 0 -7.0021 -0.3525 1.1218 Cl 0 0 0 0 0 0 -6.1027 -3.1432 0.9440 O 0 0 0 0 0 0 -5.8144 -4.5315 0.8806 C 0 0 0 0 0 0 1.8791 4.6525 0.2080 N 0 0 0 0 0 0 0.9874 5.6393 0.0286 C 0 0 0 0 0 0 -0.1633 5.4812 -0.3750 O 0 0 0 0 0 0 1.5029 6.9901 0.3254 C 0 0 0 0 0 0 0.8875 8.2103 0.2606 C 0 0 0 0 0 0 1.8536 9.1776 0.6561 C 0 0 0 0 0 0 2.9933 8.4781 0.9344 C 0 0 0 0 0 0 2.7987 7.1442 0.7373 O 0 0 0 0 0 0 2.1149 -2.7251 -1.0789 H 0 0 0 0 0 0 2.8128 -1.3530 -1.9304 H 0 0 0 0 0 0 3.2220 -1.6579 -0.2244 H 0 0 0 0 0 0 3.6227 0.5755 -0.8408 H 0 0 0 0 0 0 3.7956 2.9796 -0.4869 H 0 0 0 0 0 0 -0.3979 3.1728 0.5033 H 0 0 0 0 0 0 -0.8392 -0.4348 -0.2401 H 0 0 0 0 0 0 -1.6355 -2.0008 0.8381 H 0 0 0 0 0 0 -3.4024 -3.6790 0.8198 H 0 0 0 0 0 0 -4.5912 1.1385 1.0965 H 0 0 0 0 0 0 -5.2901 -4.7886 -0.0407 H 0 0 0 0 0 0 -5.2233 -4.8559 1.7380 H 0 0 0 0 0 0 -6.7489 -5.0925 0.8944 H 0 0 0 0 0 0 2.8010 4.9788 0.4532 H 0 0 0 0 0 0 -0.1389 8.3722 -0.0371 H 0 0 0 0 0 0 1.7289 10.2486 0.7284 H 0 0 0 0 0 0 3.9824 8.7591 1.2678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00812069 > 14.9665 > 6.70926e-05 > 1 > ZINC00812069-456 $$$$ ZINC00812071 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6254 0.1773 -0.1679 C 0 0 0 0 0 0 -0.2671 0.5665 -0.3090 O 0 0 0 0 0 0 0.0199 1.7696 -0.9211 C 0 0 0 0 0 0 -0.9798 2.7276 -1.2325 C 0 0 0 0 0 0 -0.6398 3.9557 -1.8294 C 0 0 0 0 0 0 0.7020 4.2462 -2.1247 C 0 0 0 0 0 0 1.7032 3.3087 -1.8225 C 0 0 0 0 0 0 1.3757 2.0722 -1.2201 C 0 0 0 0 0 0 2.4776 1.0898 -0.9399 C 0 0 0 0 0 0 2.3965 -0.0797 -1.3115 O 0 0 0 0 0 0 3.5174 1.6176 -0.2745 N 0 0 0 0 0 0 4.7430 1.0319 0.1392 C 0 0 0 0 0 0 5.0202 -0.3557 0.0914 C 0 0 0 0 0 0 6.2613 -0.8605 0.5304 C 0 0 0 0 0 0 7.2344 0.0431 1.0161 C 0 0 0 0 0 0 6.9602 1.4220 1.0735 C 0 0 0 0 0 0 5.7116 1.9286 0.6393 C 0 0 0 0 0 0 5.3701 3.2668 0.6679 O 0 0 0 0 0 0 6.3264 4.1926 1.1646 C 0 0 0 0 0 0 6.4566 -2.2659 0.4345 N 0 0 0 0 0 0 7.4360 -3.0445 0.9217 C 0 0 0 0 0 0 8.3968 -2.6506 1.5810 O 0 0 0 0 0 0 7.2796 -4.4793 0.6115 C 0 0 0 0 0 0 8.0648 -5.5511 0.9382 C 0 0 0 0 0 0 7.4396 -6.7017 0.3806 C 0 0 0 0 0 0 6.3143 -6.2499 -0.2483 C 0 0 0 0 0 0 6.2009 -4.8990 -0.1178 O 0 0 0 0 0 0 1.1209 5.7496 -2.8570 Cl 0 0 0 0 0 0 -2.1582 0.8338 0.5209 H 0 0 0 0 0 0 -2.1401 0.1634 -1.1296 H 0 0 0 0 0 0 -1.6673 -0.8319 0.2418 H 0 0 0 0 0 0 -2.0216 2.5485 -1.0166 H 0 0 0 0 0 0 -1.4094 4.6771 -2.0613 H 0 0 0 0 0 0 2.7286 3.5399 -2.0735 H 0 0 0 0 0 0 3.4424 2.5992 -0.0557 H 0 0 0 0 0 0 4.2826 -1.0534 -0.2732 H 0 0 0 0 0 0 8.2042 -0.2924 1.3505 H 0 0 0 0 0 0 7.7329 2.0700 1.4566 H 0 0 0 0 0 0 7.2355 4.1892 0.5616 H 0 0 0 0 0 0 5.9087 5.1985 1.1236 H 0 0 0 0 0 0 6.5808 3.9842 2.2047 H 0 0 0 0 0 0 5.7414 -2.7878 -0.0505 H 0 0 0 0 0 0 8.9792 -5.4986 1.5119 H 0 0 0 0 0 0 7.7713 -7.7288 0.4333 H 0 0 0 0 0 0 5.5239 -6.7297 -0.8085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00812071 > 14.0456 > 0.000127621 > 1 > ZINC00812071-457 $$$$ ZINC00812081 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.0578 -3.3574 1.1280 C 0 0 0 0 0 0 -4.9745 -2.2952 1.1030 C 0 0 0 0 0 0 -3.6183 -2.6773 1.0378 C 0 0 0 0 0 0 -2.6047 -1.6994 1.0149 C 0 0 0 0 0 0 -2.9385 -0.3250 1.0474 C 0 0 0 0 0 0 -4.2962 0.0509 1.1300 C 0 0 0 0 0 0 -5.3112 -0.9236 1.1528 C 0 0 0 0 0 0 -6.9611 -0.4190 1.2423 Cl 0 0 0 0 0 0 -1.8761 0.7350 1.0407 C 0 0 0 0 0 0 -2.0433 1.7863 1.6549 O 0 0 0 0 0 0 -0.8067 0.4468 0.2843 N 0 0 0 0 0 0 0.3931 1.1805 0.1005 C 0 0 0 0 0 0 0.4822 2.5858 0.2444 C 0 0 0 0 0 0 1.7121 3.2498 0.0287 C 0 0 0 0 0 0 2.8512 2.4944 -0.3120 C 0 0 0 0 0 0 2.7599 1.1000 -0.4779 C 0 0 0 0 0 0 1.5269 0.4314 -0.2826 C 0 0 0 0 0 0 1.3555 -0.9307 -0.4355 O 0 0 0 0 0 0 2.4793 -1.7102 -0.8190 C 0 0 0 0 0 0 1.8701 4.6520 0.1826 N 0 0 0 0 0 0 0.9686 5.6247 -0.0225 C 0 0 0 0 0 0 -0.1804 5.4449 -0.4219 O 0 0 0 0 0 0 1.4707 6.9880 0.2388 C 0 0 0 0 0 0 0.8432 8.1999 0.1420 C 0 0 0 0 0 0 1.7996 9.1868 0.5119 C 0 0 0 0 0 0 2.9461 8.5061 0.8084 C 0 0 0 0 0 0 2.7648 7.1657 0.6464 O 0 0 0 0 0 0 -6.7309 -3.2312 0.2794 H 0 0 0 0 0 0 -5.6374 -4.3619 1.0803 H 0 0 0 0 0 0 -6.6432 -3.2783 2.0445 H 0 0 0 0 0 0 -3.3482 -3.7232 1.0119 H 0 0 0 0 0 0 -1.5720 -2.0172 0.9862 H 0 0 0 0 0 0 -4.5622 1.0979 1.1752 H 0 0 0 0 0 0 -0.7979 -0.4738 -0.1245 H 0 0 0 0 0 0 -0.3918 3.1576 0.5187 H 0 0 0 0 0 0 3.8031 2.9807 -0.4689 H 0 0 0 0 0 0 3.6545 0.5662 -0.7580 H 0 0 0 0 0 0 2.1812 -2.7554 -0.9011 H 0 0 0 0 0 0 2.8664 -1.4013 -1.7910 H 0 0 0 0 0 0 3.2764 -1.6531 -0.0765 H 0 0 0 0 0 0 2.7887 4.9936 0.4191 H 0 0 0 0 0 0 -0.1847 8.3436 -0.1598 H 0 0 0 0 0 0 1.6643 10.2580 0.5561 H 0 0 0 0 0 0 3.9323 8.8056 1.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00812081 > 7.18032 > 7.04616e-05 > 1 > ZINC00812081-458 $$$$ ZINC00812085 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.0487 -12.5626 3.9742 C 0 0 0 0 0 0 -1.9590 -12.0817 3.0337 C 0 0 0 0 0 0 -1.9235 -10.7295 2.6325 C 0 0 0 0 0 0 -0.9233 -10.2555 1.7602 C 0 0 0 0 0 0 0.0569 -11.1612 1.2851 C 0 0 0 0 0 0 0.0258 -12.5116 1.6825 C 0 0 0 0 0 0 -0.9767 -12.9756 2.5539 C 0 0 0 0 0 0 -0.9839 -14.6388 3.0204 Cl 0 0 0 0 0 0 -0.9728 -8.9209 1.4268 O 0 0 0 0 0 0 0.0254 -8.4063 0.5452 C 0 0 0 0 0 0 -0.2124 -6.9125 0.3078 C 0 0 0 0 0 0 0.5573 -6.2898 -0.4212 O 0 0 0 0 0 0 -1.2747 -6.3826 0.9344 N 0 0 0 0 0 0 -1.7901 -5.0593 0.9505 C 0 0 0 0 0 0 -1.2474 -3.9840 0.2064 C 0 0 0 0 0 0 -1.8190 -2.6967 0.2724 C 0 0 0 0 0 0 -2.9446 -2.4900 1.1028 C 0 0 0 0 0 0 -3.4891 -3.5558 1.8424 C 0 0 0 0 0 0 -2.9190 -4.8497 1.7723 C 0 0 0 0 0 0 -3.4001 -5.9418 2.4680 O 0 0 0 0 0 0 -4.5373 -5.7606 3.2994 C 0 0 0 0 0 0 -1.2019 -1.6773 -0.5044 N 0 0 0 0 0 0 -1.5808 -0.4116 -0.7439 C 0 0 0 0 0 0 -2.5973 0.1234 -0.3041 O 0 0 0 0 0 0 -0.6597 0.3400 -1.6192 C 0 0 0 0 0 0 -0.7183 1.6288 -2.0749 C 0 0 0 0 0 0 0.4334 1.8287 -2.8869 C 0 0 0 0 0 0 1.1151 0.6452 -2.8696 C 0 0 0 0 0 0 0.4639 -0.2728 -2.1025 O 0 0 0 0 0 0 -3.6369 -13.3495 3.5011 H 0 0 0 0 0 0 -2.6098 -12.9650 4.8878 H 0 0 0 0 0 0 -3.7257 -11.7546 4.2516 H 0 0 0 0 0 0 -2.6713 -10.0394 2.9951 H 0 0 0 0 0 0 0.8436 -10.8491 0.6157 H 0 0 0 0 0 0 0.7753 -13.1983 1.3177 H 0 0 0 0 0 0 -0.0085 -8.9193 -0.4171 H 0 0 0 0 0 0 1.0208 -8.5346 0.9730 H 0 0 0 0 0 0 -1.7911 -7.0420 1.5026 H 0 0 0 0 0 0 -0.3881 -4.1309 -0.4283 H 0 0 0 0 0 0 -3.4125 -1.5220 1.1965 H 0 0 0 0 0 0 -4.3491 -3.3481 2.4594 H 0 0 0 0 0 0 -4.3400 -5.0395 4.0937 H 0 0 0 0 0 0 -5.4053 -5.4369 2.7233 H 0 0 0 0 0 0 -4.7918 -6.7091 3.7723 H 0 0 0 0 0 0 -0.3485 -1.9297 -0.9805 H 0 0 0 0 0 0 -1.5039 2.3339 -1.8432 H 0 0 0 0 0 0 0.7252 2.7245 -3.4161 H 0 0 0 0 0 0 2.0335 0.3016 -3.3248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00812085 > 8.06846 > 0.000110648 > 1 > ZINC00812085-459 $$$$ ZINC00812086 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.9230 -0.2036 -1.9764 C 0 0 0 0 0 0 3.4244 -1.4942 -1.3547 C 0 0 0 0 0 0 4.7632 -1.8945 -1.5489 C 0 0 0 0 0 0 5.2348 -3.0897 -0.9764 C 0 0 0 0 0 0 4.3689 -3.8878 -0.2079 C 0 0 0 0 0 0 3.0316 -3.4929 -0.0106 C 0 0 0 0 0 0 2.5475 -2.2905 -0.5840 C 0 0 0 0 0 0 1.2568 -1.8352 -0.4374 O 0 0 0 0 0 0 0.3272 -2.6298 0.2990 C 0 0 0 0 0 0 -1.0393 -1.9403 0.2979 C 0 0 0 0 0 0 -2.0192 -2.5337 0.7429 O 0 0 0 0 0 0 -1.0616 -0.7031 -0.2203 N 0 0 0 0 0 0 -2.1391 0.1975 -0.4135 C 0 0 0 0 0 0 -3.3594 0.1271 0.3000 C 0 0 0 0 0 0 -4.3835 1.0721 0.0582 C 0 0 0 0 0 0 -4.1823 2.0713 -0.9142 C 0 0 0 0 0 0 -2.9618 2.1562 -1.6093 C 0 0 0 0 0 0 -1.9249 1.2249 -1.3585 C 0 0 0 0 0 0 -0.6971 1.2492 -1.9916 O 0 0 0 0 0 0 -0.4550 2.2664 -2.9521 C 0 0 0 0 0 0 -5.6382 1.0388 0.7214 N 0 0 0 0 0 0 -5.9221 0.6053 1.9592 C 0 0 0 0 0 0 -5.0950 0.1748 2.7608 O 0 0 0 0 0 0 -7.3465 0.7123 2.3317 C 0 0 0 0 0 0 -7.9904 0.3706 3.4895 C 0 0 0 0 0 0 -9.3647 0.6900 3.3033 C 0 0 0 0 0 0 -9.4628 1.2060 2.0424 C 0 0 0 0 0 0 -8.2431 1.2284 1.4360 O 0 0 0 0 0 0 6.8720 -3.5753 -1.2166 Cl 0 0 0 0 0 0 2.5904 0.4848 -1.1989 H 0 0 0 0 0 0 3.6996 0.2910 -2.5598 H 0 0 0 0 0 0 2.0784 -0.4054 -2.6361 H 0 0 0 0 0 0 5.4368 -1.2890 -2.1372 H 0 0 0 0 0 0 4.7329 -4.8049 0.2312 H 0 0 0 0 0 0 2.3992 -4.1319 0.5862 H 0 0 0 0 0 0 0.6547 -2.7512 1.3324 H 0 0 0 0 0 0 0.2204 -3.6175 -0.1521 H 0 0 0 0 0 0 -0.1814 -0.4115 -0.6238 H 0 0 0 0 0 0 -3.5127 -0.6503 1.0332 H 0 0 0 0 0 0 -4.9566 2.7952 -1.1228 H 0 0 0 0 0 0 -2.8464 2.9494 -2.3311 H 0 0 0 0 0 0 -1.1534 2.2005 -3.7874 H 0 0 0 0 0 0 -0.5160 3.2597 -2.5055 H 0 0 0 0 0 0 0.5511 2.1479 -3.3544 H 0 0 0 0 0 0 -6.4276 1.4437 0.2425 H 0 0 0 0 0 0 -7.5148 -0.0592 4.3598 H 0 0 0 0 0 0 -10.1773 0.5578 4.0033 H 0 0 0 0 0 0 -10.2832 1.5860 1.4499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC00812086 > 8.18586 > 0.000128671 > 1 > ZINC00812086-460 $$$$ ZINC00812301 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9461 4.3934 8.6342 C 0 0 0 0 0 0 -3.4726 3.8298 7.4240 O 0 0 0 0 0 0 -2.3002 4.2514 6.9166 C 0 0 0 0 0 0 -1.6013 5.1151 7.4499 O 0 0 0 0 0 0 -1.9336 3.5668 5.6424 C 0 0 0 0 0 0 -0.7254 3.9085 4.9955 C 0 0 0 0 0 0 -0.3511 3.2796 3.7922 C 0 0 0 0 0 0 -1.1732 2.2917 3.2116 C 0 0 0 0 0 0 -2.3887 1.9515 3.8515 C 0 0 0 0 0 0 -2.7621 2.5814 5.0552 C 0 0 0 0 0 0 -0.7268 1.7151 1.9913 N 0 0 0 0 0 0 -1.1704 0.6364 1.3223 C 0 0 0 0 0 0 -2.1000 -0.0796 1.6861 O 0 0 0 0 0 0 -0.4420 0.2938 0.0220 C 0 0 0 0 0 0 0.9956 1.3571 -0.3604 S 0 0 0 0 0 0 1.5040 0.6216 -1.8768 C 0 0 0 0 0 0 0.8799 -0.4100 -2.4572 N 0 0 0 0 0 0 1.5283 -0.7513 -3.6384 C 0 0 0 0 0 0 1.1659 -1.7862 -4.5248 C 0 0 0 0 0 0 1.9053 -2.0355 -5.6957 C 0 0 0 0 0 0 3.0305 -1.2450 -6.0013 C 0 0 0 0 0 0 3.4158 -0.2049 -5.1350 C 0 0 0 0 0 0 2.6695 0.0355 -3.9673 C 0 0 0 0 0 0 2.9216 1.2539 -2.7217 S 0 0 0 0 0 0 3.7303 -1.4854 -7.1151 N 0 0 0 0 0 0 -4.9017 3.9447 8.9045 H 0 0 0 0 0 0 -3.2422 4.2137 9.4479 H 0 0 0 0 0 0 -4.0911 5.4696 8.5309 H 0 0 0 0 0 0 -0.0765 4.6600 5.4236 H 0 0 0 0 0 0 0.5796 3.5633 3.3226 H 0 0 0 0 0 0 -3.0591 1.2133 3.4384 H 0 0 0 0 0 0 -3.6957 2.2955 5.5177 H 0 0 0 0 0 0 0.0748 2.1504 1.5573 H 0 0 0 0 0 0 -1.1615 0.3553 -0.7950 H 0 0 0 0 0 0 -0.1133 -0.7443 0.0809 H 0 0 0 0 0 0 0.3049 -2.3928 -4.2929 H 0 0 0 0 0 0 1.6004 -2.8368 -6.3537 H 0 0 0 0 0 0 4.2739 0.4136 -5.3484 H 0 0 0 0 0 0 4.5447 -0.9460 -7.3730 H 0 0 0 0 0 0 3.4760 -2.2275 -7.7529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00812301 > -28.4928 > 7.26642e-05 > 1 > ZINC00812301-461 $$$$ ZINC00812605 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.5008 1.5068 4.6453 C 0 0 0 0 0 0 -3.1055 0.9922 3.3336 N 0 0 0 0 0 0 -1.8735 1.4089 2.7608 C 0 0 0 0 0 0 -1.5251 0.9238 1.5452 C 0 0 0 0 0 0 -2.3738 -0.0050 0.8018 C 0 0 0 0 0 0 -2.0787 -0.4508 -0.3035 O 0 0 0 0 0 0 -3.5123 -0.3239 1.4451 N 0 0 0 0 0 0 -4.1319 -0.9608 0.9740 H 0 0 0 0 0 0 -3.9221 0.1217 2.6614 C 0 0 0 0 0 0 -4.9982 -0.2616 3.1161 O 0 0 0 0 0 0 -0.3052 1.4991 1.1971 N 0 0 0 0 0 0 -0.0008 2.2803 2.2643 C 0 0 0 0 0 0 -0.9133 2.2921 3.2368 N 0 0 0 0 0 0 1.1615 3.0395 2.3062 N 0 0 0 0 0 0 2.5164 2.5044 2.3291 C 0 0 0 0 0 0 1.1571 4.4857 2.4777 C 0 0 0 0 0 0 0.5716 5.1999 1.2754 C 0 0 0 0 0 0 1.3894 5.4975 0.1659 C 0 0 0 0 0 0 0.8420 6.1311 -0.9664 C 0 0 0 0 0 0 -0.5258 6.4653 -0.9937 C 0 0 0 0 0 0 -1.3470 6.1618 0.1099 C 0 0 0 0 0 0 -0.7994 5.5285 1.2429 C 0 0 0 0 0 0 0.4280 1.3496 -0.0550 C 0 0 0 0 0 0 -0.1398 2.2799 -1.1335 C 0 0 0 0 0 0 0.9455 2.3768 -2.5820 S 0 0 0 0 0 0 0.1600 3.6920 -3.4842 C 0 0 0 0 0 0 -1.1610 3.7692 -3.4098 N 0 0 0 0 0 0 -1.7381 4.7629 -4.0979 C 0 0 0 0 0 0 -0.9870 5.6705 -4.8531 C 0 0 0 0 0 0 0.3989 5.4752 -4.8568 C 0 0 0 0 0 0 0.9739 4.4819 -4.1664 N 0 0 0 0 0 0 -3.6849 0.6853 5.3390 H 0 0 0 0 0 0 -2.7380 2.1467 5.0893 H 0 0 0 0 0 0 -4.4176 2.0917 4.5622 H 0 0 0 0 0 0 2.5030 1.4150 2.2786 H 0 0 0 0 0 0 3.0946 2.8779 1.4829 H 0 0 0 0 0 0 3.0281 2.7845 3.2508 H 0 0 0 0 0 0 0.5659 4.7305 3.3617 H 0 0 0 0 0 0 2.1588 4.8748 2.6668 H 0 0 0 0 0 0 2.4355 5.2279 0.1766 H 0 0 0 0 0 0 1.4709 6.3490 -1.8178 H 0 0 0 0 0 0 -0.9456 6.9474 -1.8642 H 0 0 0 0 0 0 -2.3980 6.4106 0.0871 H 0 0 0 0 0 0 -1.4326 5.2837 2.0842 H 0 0 0 0 0 0 0.3924 0.3097 -0.3786 H 0 0 0 0 0 0 1.4791 1.5769 0.1063 H 0 0 0 0 0 0 -1.1289 1.9441 -1.4460 H 0 0 0 0 0 0 -0.2589 3.2883 -0.7383 H 0 0 0 0 0 0 -2.8140 4.8378 -4.0428 H 0 0 0 0 0 0 -1.4510 6.4715 -5.4088 H 0 0 0 0 0 0 1.0534 6.1269 -5.4165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC00812605 > -149.324 > 9.01594e-05 > 1 > ZINC00812605-462 $$$$ ZINC00813305 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.0694 7.0640 -0.8126 C 0 0 0 0 0 0 7.8366 7.5122 -0.3028 C 0 0 0 0 0 0 6.7864 6.5994 -0.0843 C 0 0 0 0 0 0 6.9599 5.2256 -0.3823 C 0 0 0 0 0 0 8.2041 4.7845 -0.8834 C 0 0 0 0 0 0 9.2528 5.6989 -1.1012 C 0 0 0 0 0 0 5.9562 4.2417 -0.1710 N 0 0 0 0 0 0 4.6345 4.3984 0.0089 C 0 0 0 0 0 0 4.0232 5.4582 -0.1083 O 0 0 0 0 0 0 3.8781 3.1220 0.2475 C 0 0 0 0 0 0 4.4222 2.0747 1.0273 C 0 0 0 0 0 0 3.6861 0.8919 1.2466 C 0 0 0 0 0 0 2.3901 0.7250 0.7152 C 0 0 0 0 0 0 1.8470 1.7992 -0.0486 C 0 0 0 0 0 0 2.5752 2.9826 -0.2751 C 0 0 0 0 0 0 0.2249 1.3765 -0.5910 S 0 0 0 0 0 0 0.4115 -0.1830 0.2178 C 0 0 0 0 0 0 1.5678 -0.3842 0.8630 N 0 0 0 0 0 0 -0.6457 -1.1270 0.1863 N 0 0 0 0 0 0 -0.6631 -2.4124 0.5792 C 0 0 0 0 0 0 0.3029 -3.0300 1.0225 O 0 0 0 0 0 0 -2.0092 -3.1375 0.4248 C 0 0 0 0 0 0 -2.5288 -3.6294 1.7929 C 0 0 0 0 0 0 -3.8655 -4.3784 1.6527 C 0 0 0 0 0 0 -3.7442 -5.5497 0.6649 C 0 0 0 0 0 0 -3.2212 -5.0760 -0.7005 C 0 0 0 0 0 0 -1.8863 -4.3253 -0.5538 C 0 0 0 0 0 0 9.8733 7.7667 -0.9797 H 0 0 0 0 0 0 7.6935 8.5587 -0.0758 H 0 0 0 0 0 0 5.8583 6.9770 0.3186 H 0 0 0 0 0 0 8.3657 3.7413 -1.1126 H 0 0 0 0 0 0 10.1994 5.3529 -1.4905 H 0 0 0 0 0 0 6.2645 3.2846 -0.1969 H 0 0 0 0 0 0 5.4013 2.1726 1.4748 H 0 0 0 0 0 0 4.0994 0.0901 1.8399 H 0 0 0 0 0 0 2.1385 3.7906 -0.8464 H 0 0 0 0 0 0 -1.5075 -0.7855 -0.2043 H 0 0 0 0 0 0 -2.7405 -2.4378 0.0179 H 0 0 0 0 0 0 -1.7909 -4.2892 2.2536 H 0 0 0 0 0 0 -2.6482 -2.7864 2.4749 H 0 0 0 0 0 0 -4.6401 -3.6898 1.3130 H 0 0 0 0 0 0 -4.1876 -4.7473 2.6274 H 0 0 0 0 0 0 -4.7116 -6.0391 0.5452 H 0 0 0 0 0 0 -3.0677 -6.3023 1.0733 H 0 0 0 0 0 0 -3.9600 -4.4263 -1.1716 H 0 0 0 0 0 0 -3.0947 -5.9311 -1.3658 H 0 0 0 0 0 0 -1.5513 -3.9745 -1.5309 H 0 0 0 0 0 0 -1.1190 -5.0175 -0.2012 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00813305 > 11.9609 > 0.000133344 > 1 > ZINC00813305-463 $$$$ ZINC00813373 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.4600 -4.9849 -1.2593 C 0 0 0 0 0 0 5.0646 -4.3880 -1.1390 C 0 0 0 0 0 0 4.0993 -5.1391 -1.0344 O 0 0 0 0 0 0 4.9986 -3.0457 -1.1724 N 0 0 0 0 0 0 3.8632 -2.1940 -1.0811 C 0 0 0 0 0 0 2.6041 -2.6078 -0.5829 C 0 0 0 0 0 0 1.5327 -1.6974 -0.5091 C 0 0 0 0 0 0 1.7051 -0.3608 -0.9168 C 0 0 0 0 0 0 2.9569 0.0562 -1.4122 C 0 0 0 0 0 0 4.0289 -0.8528 -1.4872 C 0 0 0 0 0 0 0.6679 0.4896 -0.8495 N 0 0 0 0 0 0 0.5035 1.7586 -0.3221 C 0 0 0 0 0 0 -0.6778 2.3658 -0.2737 N 0 0 0 0 0 0 -0.6257 3.6376 0.3155 C 0 0 0 0 0 0 0.6493 3.9590 0.7220 C 0 0 0 0 0 0 1.8060 2.7005 0.3850 S 0 0 0 0 0 0 -1.8492 4.4462 0.4339 C 0 0 0 0 0 0 -1.7729 5.8160 0.7715 C 0 0 0 0 0 0 -2.9418 6.5931 0.8928 C 0 0 0 0 0 0 -4.2128 6.0091 0.6908 C 0 0 0 0 0 0 -4.2926 4.6465 0.3429 C 0 0 0 0 0 0 -3.1228 3.8714 0.2193 C 0 0 0 0 0 0 -5.3751 6.7387 0.7779 O 0 0 0 0 0 0 -5.6909 7.4153 1.9035 C 0 0 0 0 0 0 -5.0337 7.4614 2.9430 O 0 0 0 0 0 0 -7.0096 8.1612 1.7748 C 0 0 0 0 0 0 7.1021 -4.6265 -0.4548 H 0 0 0 0 0 0 6.4130 -6.0726 -1.1959 H 0 0 0 0 0 0 6.9089 -4.7207 -2.2167 H 0 0 0 0 0 0 5.8776 -2.5791 -1.3244 H 0 0 0 0 0 0 2.4340 -3.6181 -0.2432 H 0 0 0 0 0 0 0.5821 -2.0376 -0.1252 H 0 0 0 0 0 0 3.1006 1.0735 -1.7452 H 0 0 0 0 0 0 4.9772 -0.5069 -1.8704 H 0 0 0 0 0 0 -0.2284 0.0557 -1.0070 H 0 0 0 0 0 0 0.9810 4.8601 1.2111 H 0 0 0 0 0 0 -0.8161 6.2872 0.9347 H 0 0 0 0 0 0 -2.8612 7.6395 1.1491 H 0 0 0 0 0 0 -5.2566 4.1902 0.1723 H 0 0 0 0 0 0 -3.2094 2.8265 -0.0411 H 0 0 0 0 0 0 -6.9641 8.8668 0.9459 H 0 0 0 0 0 0 -7.8227 7.4589 1.5940 H 0 0 0 0 0 0 -7.2228 8.7123 2.6906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00813373 > -25.3143 > 0.000194289 > 1 > ZINC00813373-464 $$$$ ZINC00813799 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8062 2.2374 -0.4785 C 0 0 0 0 0 0 -0.5469 1.6387 0.1649 C 0 0 0 0 0 0 -0.6642 1.5355 1.6167 N 0 0 0 0 0 0 -1.2105 0.5593 2.3855 C 0 0 0 0 0 0 -1.1038 0.8170 3.6944 N 0 0 0 0 0 0 -0.4710 2.0299 3.7990 N 0 0 0 0 0 0 -0.2362 2.4152 2.5459 C 0 0 0 0 0 0 0.5553 3.9342 2.1126 S 0 0 0 0 0 0 0.8194 4.6208 3.7872 C 0 0 0 0 0 0 1.4970 5.9913 3.8217 C 0 0 0 0 0 0 1.7272 6.5066 4.9122 O 0 0 0 0 0 0 1.7942 6.5383 2.6312 N 0 0 0 0 0 0 2.4109 7.7733 2.3270 C 0 0 0 0 0 0 2.8244 8.6638 3.2327 N 0 0 0 0 0 0 3.3967 9.7935 2.6457 C 0 0 0 0 0 0 3.4104 9.7456 1.2739 C 0 0 0 0 0 0 2.7017 8.2726 0.6671 S 0 0 0 0 0 0 -1.8631 -0.6725 1.9309 C 0 0 0 0 0 0 -2.3454 -1.7294 2.6693 C 0 0 0 0 0 0 -2.8896 -2.6622 1.7285 C 0 0 0 0 0 0 -3.5267 -3.9220 1.7798 C 0 0 0 0 0 0 -3.9425 -4.5656 0.5943 C 0 0 0 0 0 0 -3.7306 -3.9646 -0.6651 C 0 0 0 0 0 0 -3.0949 -2.7016 -0.7543 C 0 0 0 0 0 0 -2.6928 -2.0874 0.4473 C 0 0 0 0 0 0 -2.0628 -0.8691 0.5893 O 0 0 0 0 0 0 -2.8437 -2.0345 -1.9356 O 0 0 0 0 0 0 -3.2536 -2.6456 -3.1496 C 0 0 0 0 0 0 -2.6872 1.6267 -0.2785 H 0 0 0 0 0 0 -2.0032 3.2425 -0.1040 H 0 0 0 0 0 0 -1.6931 2.3031 -1.5609 H 0 0 0 0 0 0 -0.3266 0.6560 -0.2508 H 0 0 0 0 0 0 0.3204 2.2501 -0.0830 H 0 0 0 0 0 0 -0.1410 4.7063 4.2970 H 0 0 0 0 0 0 1.4280 3.9273 4.3688 H 0 0 0 0 0 0 1.5340 5.9706 1.8394 H 0 0 0 0 0 0 3.7682 10.5835 3.2829 H 0 0 0 0 0 0 3.7936 10.4861 0.5887 H 0 0 0 0 0 0 -2.3152 -1.8206 3.7446 H 0 0 0 0 0 0 -3.6957 -4.3934 2.7370 H 0 0 0 0 0 0 -4.4291 -5.5299 0.6503 H 0 0 0 0 0 0 -4.0647 -4.4923 -1.5460 H 0 0 0 0 0 0 -2.7528 -3.6024 -3.3033 H 0 0 0 0 0 0 -4.3340 -2.7936 -3.1766 H 0 0 0 0 0 0 -2.9892 -1.9978 -3.9854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00813799 > -0.429483 > 0.000127045 > 1 > ZINC00813799-465 $$$$ ZINC00814025 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.8940 4.4561 2.1447 C 0 0 0 0 0 0 6.5564 4.8758 0.7048 C 0 0 0 0 0 0 7.7926 5.4226 -0.0164 C 0 0 0 0 0 0 6.1168 3.7482 -0.0456 O 0 0 0 0 0 0 4.8260 3.2817 0.0962 C 0 0 0 0 0 0 3.8380 3.8660 0.9269 C 0 0 0 0 0 0 2.5453 3.3103 0.9986 C 0 0 0 0 0 0 2.2133 2.1590 0.2537 C 0 0 0 0 0 0 3.1918 1.5870 -0.5915 C 0 0 0 0 0 0 4.4836 2.1441 -0.6607 C 0 0 0 0 0 0 0.8252 1.5891 0.3378 C 0 0 0 0 0 0 -0.1362 2.3299 0.5348 O 0 0 0 0 0 0 0.7799 0.2479 0.2815 N 0 0 0 0 0 0 -0.3375 -0.6221 0.2855 C 0 0 0 0 0 0 -1.5997 -0.2067 0.1169 N 0 0 0 0 0 0 -2.4633 -1.2939 0.1576 C 0 0 0 0 0 0 -3.8666 -1.2597 0.0342 C 0 0 0 0 0 0 -4.6341 -2.4380 0.0890 C 0 0 0 0 0 0 -4.0141 -3.6933 0.2661 C 0 0 0 0 0 0 -2.6051 -3.7496 0.3958 C 0 0 0 0 0 0 -1.8476 -2.5652 0.3405 C 0 0 0 0 0 0 -0.1017 -2.3627 0.4688 S 0 0 0 0 0 0 -4.8654 -4.8331 0.3165 N 0 0 0 0 0 0 -4.5542 -6.1414 0.3440 C 0 0 0 0 0 0 -3.4134 -6.5948 0.3241 O 0 0 0 0 0 0 -5.7346 -7.1011 0.3968 C 0 0 0 0 0 0 6.0249 4.0588 2.6676 H 0 0 0 0 0 0 7.6623 3.6826 2.1555 H 0 0 0 0 0 0 7.2649 5.3027 2.7226 H 0 0 0 0 0 0 5.8062 5.6670 0.7001 H 0 0 0 0 0 0 7.5469 5.7139 -1.0380 H 0 0 0 0 0 0 8.1912 6.3006 0.4921 H 0 0 0 0 0 0 8.5839 4.6742 -0.0671 H 0 0 0 0 0 0 4.0405 4.7426 1.5217 H 0 0 0 0 0 0 1.7998 3.7715 1.6319 H 0 0 0 0 0 0 2.9616 0.7291 -1.2061 H 0 0 0 0 0 0 5.2250 1.7005 -1.3094 H 0 0 0 0 0 0 1.6801 -0.1995 0.2473 H 0 0 0 0 0 0 -4.3445 -0.3020 -0.1035 H 0 0 0 0 0 0 -5.7075 -2.3638 -0.0101 H 0 0 0 0 0 0 -2.0788 -4.6810 0.5404 H 0 0 0 0 0 0 -5.8538 -4.6373 0.3122 H 0 0 0 0 0 0 -6.3634 -6.9846 -0.4857 H 0 0 0 0 0 0 -5.3827 -8.1328 0.4282 H 0 0 0 0 0 0 -6.3361 -6.9213 1.2877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00814025 > -13.5421 > 8.99115e-05 > 1 > ZINC00814025-466 $$$$ ZINC00814028 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.7431 -8.6642 -0.0273 C 0 0 0 0 0 0 5.8687 -7.4282 0.1892 C 0 0 0 0 0 0 6.5939 -6.2897 -0.2492 O 0 0 0 0 0 0 6.0066 -5.0461 -0.1396 C 0 0 0 0 0 0 4.6994 -4.8330 0.3663 C 0 0 0 0 0 0 4.1635 -3.5323 0.4453 C 0 0 0 0 0 0 4.9198 -2.4195 0.0121 C 0 0 0 0 0 0 6.2269 -2.6290 -0.4736 C 0 0 0 0 0 0 6.7634 -3.9274 -0.5550 C 0 0 0 0 0 0 8.3631 -4.1365 -1.1717 Cl 0 0 0 0 0 0 4.3763 -1.0230 0.1023 C 0 0 0 0 0 0 5.1316 -0.0832 0.3393 O 0 0 0 0 0 0 3.0694 -0.9215 -0.1912 N 0 0 0 0 0 0 2.2229 0.2135 -0.1621 C 0 0 0 0 0 0 2.5530 1.3662 0.4345 N 0 0 0 0 0 0 1.5139 2.2791 0.3041 C 0 0 0 0 0 0 1.4919 3.6043 0.7824 C 0 0 0 0 0 0 0.3705 4.4325 0.5894 C 0 0 0 0 0 0 -0.7704 3.9523 -0.0880 C 0 0 0 0 0 0 -0.7673 2.6250 -0.5811 C 0 0 0 0 0 0 0.3597 1.8061 -0.3836 C 0 0 0 0 0 0 0.6143 0.1363 -0.8864 S 0 0 0 0 0 0 -1.8575 4.8573 -0.2473 N 0 0 0 0 0 0 -3.1082 4.6307 -0.6873 C 0 0 0 0 0 0 -3.5434 3.5376 -1.0384 O 0 0 0 0 0 0 -4.0251 5.8450 -0.7299 C 0 0 0 0 0 0 6.2293 -9.5696 0.2954 H 0 0 0 0 0 0 6.9999 -8.7800 -1.0805 H 0 0 0 0 0 0 7.6732 -8.5863 0.5362 H 0 0 0 0 0 0 5.6182 -7.3372 1.2473 H 0 0 0 0 0 0 4.9416 -7.5315 -0.3769 H 0 0 0 0 0 0 4.0882 -5.6539 0.7082 H 0 0 0 0 0 0 3.1736 -3.4000 0.8582 H 0 0 0 0 0 0 6.8265 -1.7862 -0.7886 H 0 0 0 0 0 0 2.6373 -1.7766 -0.4966 H 0 0 0 0 0 0 2.3613 3.9747 1.3035 H 0 0 0 0 0 0 0.3981 5.4423 0.9731 H 0 0 0 0 0 0 -1.6091 2.2100 -1.1146 H 0 0 0 0 0 0 -1.6765 5.8081 0.0331 H 0 0 0 0 0 0 -3.6136 6.6142 -1.3833 H 0 0 0 0 0 0 -5.0070 5.5649 -1.1130 H 0 0 0 0 0 0 -4.1573 6.2609 0.2688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00814028 > -12.327 > 0.000112197 > 1 > ZINC00814028-467 $$$$ ZINC00814045 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.4240 1.9324 2.2537 C 0 0 0 0 0 0 1.3420 2.3969 1.2977 C 0 0 0 0 0 0 0.1327 2.9131 1.8085 C 0 0 0 0 0 0 -0.8784 3.3470 0.9322 C 0 0 0 0 0 0 -0.6819 3.2656 -0.4580 C 0 0 0 0 0 0 0.5236 2.7510 -0.9724 C 0 0 0 0 0 0 1.5491 2.3109 -0.0979 C 0 0 0 0 0 0 2.7541 1.7964 -0.5255 O 0 0 0 0 0 0 2.9906 1.6979 -1.9305 C 0 0 0 0 0 0 4.3793 1.1045 -2.1750 C 0 0 0 0 0 0 4.7666 0.9410 -3.3301 O 0 0 0 0 0 0 5.0765 0.8043 -1.0666 N 0 0 0 0 0 0 6.3696 0.2511 -0.9118 C 0 0 0 0 0 0 7.1596 -0.0849 -1.9397 N 0 0 0 0 0 0 8.3587 -0.5985 -1.4633 C 0 0 0 0 0 0 9.4427 -1.0606 -2.2360 C 0 0 0 0 0 0 10.6106 -1.5612 -1.6313 C 0 0 0 0 0 0 10.7283 -1.6141 -0.2260 C 0 0 0 0 0 0 9.6503 -1.1546 0.5693 C 0 0 0 0 0 0 8.4871 -0.6561 -0.0459 C 0 0 0 0 0 0 7.0210 -0.0305 0.7053 S 0 0 0 0 0 0 11.9445 -2.1351 0.3000 N 0 0 0 0 0 0 12.3333 -2.3038 1.5766 C 0 0 0 0 0 0 11.6602 -2.0180 2.5628 O 0 0 0 0 0 0 13.7213 -2.8977 1.7715 C 0 0 0 0 0 0 3.3386 2.5036 2.0933 H 0 0 0 0 0 0 2.1228 2.0593 3.2937 H 0 0 0 0 0 0 2.6431 0.8770 2.0903 H 0 0 0 0 0 0 -0.0261 2.9790 2.8752 H 0 0 0 0 0 0 -1.8037 3.7420 1.3265 H 0 0 0 0 0 0 -1.4574 3.5984 -1.1324 H 0 0 0 0 0 0 0.6333 2.7061 -2.0449 H 0 0 0 0 0 0 2.2492 1.0519 -2.4030 H 0 0 0 0 0 0 2.9461 2.6817 -2.4000 H 0 0 0 0 0 0 4.5749 1.0172 -0.2166 H 0 0 0 0 0 0 9.3565 -1.0218 -3.3109 H 0 0 0 0 0 0 11.4164 -1.9046 -2.2641 H 0 0 0 0 0 0 9.6833 -1.1707 1.6480 H 0 0 0 0 0 0 12.6239 -2.4243 -0.3856 H 0 0 0 0 0 0 14.4796 -2.2560 1.3232 H 0 0 0 0 0 0 13.9455 -2.9956 2.8342 H 0 0 0 0 0 0 13.7818 -3.8879 1.3201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00814045 > -18.214 > 0.000112868 > 1 > ZINC00814045-468 $$$$ ZINC00814046 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6357 2.2531 -0.8718 C 0 0 0 0 0 0 -1.2404 2.4962 -0.3342 C 0 0 0 0 0 0 -0.4377 1.4108 0.0680 C 0 0 0 0 0 0 0.8564 1.6429 0.5693 C 0 0 0 0 0 0 1.3525 2.9570 0.6718 C 0 0 0 0 0 0 0.5529 4.0570 0.2722 C 0 0 0 0 0 0 -0.7416 3.8108 -0.2282 C 0 0 0 0 0 0 0.9544 5.3728 0.3383 O 0 0 0 0 0 0 2.2604 5.6540 0.8413 C 0 0 0 0 0 0 2.5045 7.1645 0.8305 C 0 0 0 0 0 0 3.5820 7.6029 1.2270 O 0 0 0 0 0 0 1.4929 7.9178 0.3743 N 0 0 0 0 0 0 1.4157 9.3201 0.2450 C 0 0 0 0 0 0 0.2780 9.8183 -0.2514 N 0 0 0 0 0 0 0.3672 11.2062 -0.3116 C 0 0 0 0 0 0 -0.6272 12.0891 -0.7792 C 0 0 0 0 0 0 -0.4206 13.4813 -0.7922 C 0 0 0 0 0 0 0.7934 14.0339 -0.3323 C 0 0 0 0 0 0 1.8073 13.1643 0.1378 C 0 0 0 0 0 0 1.5907 11.7740 0.1462 C 0 0 0 0 0 0 2.6761 10.4913 0.6749 S 0 0 0 0 0 0 0.9201 15.4508 -0.3876 N 0 0 0 0 0 0 1.8915 16.2493 0.0899 C 0 0 0 0 0 0 2.8877 15.8631 0.6942 O 0 0 0 0 0 0 1.7005 17.7400 -0.1518 C 0 0 0 0 0 0 -3.3620 2.2817 -0.0592 H 0 0 0 0 0 0 -2.9087 3.0134 -1.6041 H 0 0 0 0 0 0 -2.7024 1.2796 -1.3584 H 0 0 0 0 0 0 -0.8097 0.3986 -0.0051 H 0 0 0 0 0 0 1.4714 0.8098 0.8770 H 0 0 0 0 0 0 2.3499 3.0910 1.0615 H 0 0 0 0 0 0 -1.3563 4.6453 -0.5329 H 0 0 0 0 0 0 2.3651 5.2936 1.8658 H 0 0 0 0 0 0 3.0226 5.1756 0.2245 H 0 0 0 0 0 0 0.6789 7.3952 0.0863 H 0 0 0 0 0 0 -1.5593 11.6755 -1.1304 H 0 0 0 0 0 0 -1.2107 14.1208 -1.1587 H 0 0 0 0 0 0 2.7589 13.5285 0.4952 H 0 0 0 0 0 0 0.1607 15.9379 -0.8358 H 0 0 0 0 0 0 0.7896 18.0933 0.3310 H 0 0 0 0 0 0 2.5409 18.3007 0.2590 H 0 0 0 0 0 0 1.6421 17.9515 -1.2194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00814046 > -20.8865 > 0.00010193 > 1 > ZINC00814046-469 $$$$ ZINC00814047 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4494 -1.7098 -0.3198 C 0 0 0 0 0 0 0.9456 -0.2899 -0.1415 C 0 0 0 0 0 0 0.1778 0.7937 -0.6111 C 0 0 0 0 0 0 0.6433 2.1122 -0.4464 C 0 0 0 0 0 0 1.8764 2.3697 0.1849 C 0 0 0 0 0 0 2.6455 1.2752 0.6534 C 0 0 0 0 0 0 2.1811 -0.0445 0.4893 C 0 0 0 0 0 0 2.2521 3.6895 0.3025 O 0 0 0 0 0 0 3.4966 3.9810 0.9380 C 0 0 0 0 0 0 3.7215 5.4944 0.9655 C 0 0 0 0 0 0 4.7445 5.9415 1.4793 O 0 0 0 0 0 0 2.7547 6.2402 0.4105 N 0 0 0 0 0 0 2.6756 7.6426 0.2827 C 0 0 0 0 0 0 1.5840 8.1330 -0.3145 N 0 0 0 0 0 0 1.6646 9.5220 -0.3591 C 0 0 0 0 0 0 0.7069 10.3986 -0.9081 C 0 0 0 0 0 0 0.8998 11.7928 -0.8945 C 0 0 0 0 0 0 2.0652 12.3534 -0.3302 C 0 0 0 0 0 0 3.0381 11.4907 0.2305 C 0 0 0 0 0 0 2.8352 10.0985 0.2121 C 0 0 0 0 0 0 3.8788 8.8230 0.8342 S 0 0 0 0 0 0 2.1753 13.7726 -0.3528 N 0 0 0 0 0 0 3.2076 14.5634 -0.0090 C 0 0 0 0 0 0 4.2939 14.1655 0.4013 O 0 0 0 0 0 0 2.9736 16.0598 -0.1611 C 0 0 0 0 0 0 0.8061 -2.1168 -1.2662 H 0 0 0 0 0 0 0.8058 -2.3514 0.4866 H 0 0 0 0 0 0 -0.6405 -1.7450 -0.3194 H 0 0 0 0 0 0 -0.7701 0.6204 -1.0998 H 0 0 0 0 0 0 0.0470 2.9363 -0.8094 H 0 0 0 0 0 0 3.5969 1.4173 1.1425 H 0 0 0 0 0 0 2.7802 -0.8679 0.8506 H 0 0 0 0 0 0 3.5015 3.6115 1.9645 H 0 0 0 0 0 0 4.3236 3.5180 0.3975 H 0 0 0 0 0 0 1.9812 5.7114 0.0357 H 0 0 0 0 0 0 -0.1859 9.9786 -1.3438 H 0 0 0 0 0 0 0.1396 12.4272 -1.3273 H 0 0 0 0 0 0 3.9458 11.8621 0.6822 H 0 0 0 0 0 0 1.3661 14.2660 -0.6943 H 0 0 0 0 0 0 2.1358 16.3822 0.4570 H 0 0 0 0 0 0 3.8586 16.6149 0.1518 H 0 0 0 0 0 0 2.7660 16.3118 -1.2009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00814047 > -22.5221 > 0.000128363 > 1 > ZINC00814047-470 $$$$ ZINC00814048 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1025 1.6101 -1.0351 C 0 0 0 0 0 0 -0.8147 0.7800 0.2203 C 0 0 0 0 0 0 -1.0732 1.5658 1.4911 C 0 0 0 0 0 0 -0.0433 2.3298 2.0750 C 0 0 0 0 0 0 -0.2828 3.0638 3.2531 C 0 0 0 0 0 0 -1.5619 3.0433 3.8632 C 0 0 0 0 0 0 -2.5853 2.2779 3.2697 C 0 0 0 0 0 0 -2.3472 1.5438 2.0921 C 0 0 0 0 0 0 -1.8847 3.7292 5.0131 O 0 0 0 0 0 0 -0.8684 4.5145 5.6362 C 0 0 0 0 0 0 -1.4312 5.1892 6.8890 C 0 0 0 0 0 0 -0.6989 5.9073 7.5662 O 0 0 0 0 0 0 -2.7201 4.9370 7.1610 N 0 0 0 0 0 0 -3.5126 5.4072 8.2288 C 0 0 0 0 0 0 -4.7827 4.9897 8.2664 N 0 0 0 0 0 0 -5.4196 5.5427 9.3737 C 0 0 0 0 0 0 -6.7610 5.3387 9.7560 C 0 0 0 0 0 0 -7.2957 5.9549 10.9029 C 0 0 0 0 0 0 -6.4995 6.8005 11.7041 C 0 0 0 0 0 0 -5.1480 7.0156 11.3401 C 0 0 0 0 0 0 -4.6233 6.3945 10.1918 C 0 0 0 0 0 0 -2.9948 6.4975 9.5281 S 0 0 0 0 0 0 -7.1188 7.3765 12.8492 N 0 0 0 0 0 0 -6.6535 8.3008 13.7085 C 0 0 0 0 0 0 -5.5514 8.8365 13.6385 O 0 0 0 0 0 0 -7.5988 8.6904 14.8362 C 0 0 0 0 0 0 -2.1428 1.9358 -1.0607 H 0 0 0 0 0 0 -0.4735 2.5001 -1.0704 H 0 0 0 0 0 0 -0.9118 1.0306 -1.9385 H 0 0 0 0 0 0 -1.4314 -0.1198 0.2212 H 0 0 0 0 0 0 0.2214 0.4390 0.2119 H 0 0 0 0 0 0 0.9360 2.3577 1.6195 H 0 0 0 0 0 0 0.5346 3.6348 3.6658 H 0 0 0 0 0 0 -3.5655 2.2542 3.7225 H 0 0 0 0 0 0 -3.1472 0.9663 1.6520 H 0 0 0 0 0 0 -0.0234 3.8896 5.9293 H 0 0 0 0 0 0 -0.5092 5.2894 4.9574 H 0 0 0 0 0 0 -3.1747 4.3232 6.5014 H 0 0 0 0 0 0 -7.3777 4.6957 9.1480 H 0 0 0 0 0 0 -8.3295 5.7708 11.1580 H 0 0 0 0 0 0 -4.4890 7.6464 11.9179 H 0 0 0 0 0 0 -8.0562 7.0611 13.0411 H 0 0 0 0 0 0 -7.8502 7.8214 15.4440 H 0 0 0 0 0 0 -7.1299 9.4322 15.4837 H 0 0 0 0 0 0 -8.5161 9.1218 14.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00814048 > -23.6069 > 9.64485e-05 > 1 > ZINC00814048-471 $$$$ ZINC00814051 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5281 1.8537 0.0439 C 0 0 0 0 0 0 1.0377 2.1234 -0.0590 C 0 0 0 0 0 0 0.1931 1.1428 -0.6177 C 0 0 0 0 0 0 -1.1922 1.3673 -0.7249 C 0 0 0 0 0 0 -1.7562 2.5843 -0.2715 C 0 0 0 0 0 0 -0.9064 3.5597 0.2857 C 0 0 0 0 0 0 0.4831 3.3420 0.3965 C 0 0 0 0 0 0 1.3605 4.4219 1.0041 C 0 0 0 0 0 0 -3.0975 2.8903 -0.3361 O 0 0 0 0 0 0 -3.9830 1.9205 -0.8955 C 0 0 0 0 0 0 -5.4165 2.4554 -0.8724 C 0 0 0 0 0 0 -6.3261 1.7594 -1.3183 O 0 0 0 0 0 0 -5.5754 3.6811 -0.3517 N 0 0 0 0 0 0 -6.7574 4.4340 -0.1926 C 0 0 0 0 0 0 -6.6308 5.6469 0.3567 N 0 0 0 0 0 0 -7.8823 6.2504 0.4410 C 0 0 0 0 0 0 -8.1603 7.5315 0.9592 C 0 0 0 0 0 0 -9.4733 8.0373 0.9918 C 0 0 0 0 0 0 -10.5533 7.2701 0.5061 C 0 0 0 0 0 0 -10.2954 5.9821 -0.0226 C 0 0 0 0 0 0 -8.9790 5.4860 -0.0508 C 0 0 0 0 0 0 -8.3971 3.9342 -0.6475 S 0 0 0 0 0 0 -11.8465 7.8618 0.5709 N 0 0 0 0 0 0 -13.0529 7.3299 0.3043 C 0 0 0 0 0 0 -13.2489 6.1729 -0.0558 O 0 0 0 0 0 0 -14.2413 8.2644 0.4814 C 0 0 0 0 0 0 3.0905 2.5977 -0.5205 H 0 0 0 0 0 0 2.8514 1.8890 1.0844 H 0 0 0 0 0 0 2.7838 0.8707 -0.3521 H 0 0 0 0 0 0 0.6034 0.2074 -0.9696 H 0 0 0 0 0 0 -1.7977 0.5871 -1.1595 H 0 0 0 0 0 0 -1.3353 4.4885 0.6320 H 0 0 0 0 0 0 2.1101 4.7538 0.2855 H 0 0 0 0 0 0 0.7745 5.2920 1.3010 H 0 0 0 0 0 0 1.8711 4.0451 1.8905 H 0 0 0 0 0 0 -3.7117 1.7013 -1.9293 H 0 0 0 0 0 0 -3.9504 0.9924 -0.3228 H 0 0 0 0 0 0 -4.7212 4.1141 -0.0332 H 0 0 0 0 0 0 -7.3410 8.1239 1.3349 H 0 0 0 0 0 0 -9.6404 9.0244 1.3986 H 0 0 0 0 0 0 -11.0800 5.3523 -0.4147 H 0 0 0 0 0 0 -11.8710 8.8203 0.8800 H 0 0 0 0 0 0 -14.1492 9.1309 -0.1732 H 0 0 0 0 0 0 -15.1690 7.7483 0.2316 H 0 0 0 0 0 0 -14.3109 8.6049 1.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00814051 > -23.9277 > 9.13429e-05 > 1 > ZINC00814051-472 $$$$ ZINC00814053 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.5448 -1.1910 4.2296 C 0 0 0 0 0 0 -0.6641 -0.0223 3.8219 C 0 0 0 0 0 0 0.2941 0.4581 4.7363 C 0 0 0 0 0 0 1.1299 1.5313 4.3865 C 0 0 0 0 0 0 1.0165 2.1289 3.1192 C 0 0 0 0 0 0 0.0591 1.6613 2.1848 C 0 0 0 0 0 0 -0.7893 0.5848 2.5466 C 0 0 0 0 0 0 -1.8282 0.0727 1.5573 C 0 0 0 0 0 0 -0.0916 2.2001 0.9244 O 0 0 0 0 0 0 0.7547 3.2836 0.5365 C 0 0 0 0 0 0 0.4180 3.7085 -0.8940 C 0 0 0 0 0 0 1.0240 4.6519 -1.3981 O 0 0 0 0 0 0 -0.5433 2.9868 -1.4936 N 0 0 0 0 0 0 -1.1038 3.0917 -2.7885 C 0 0 0 0 0 0 -0.7178 4.0023 -3.6915 N 0 0 0 0 0 0 -1.4535 3.8482 -4.8592 C 0 0 0 0 0 0 -1.3380 4.6169 -6.0345 C 0 0 0 0 0 0 -2.1458 4.3607 -7.1579 C 0 0 0 0 0 0 -3.0991 3.3203 -7.1375 C 0 0 0 0 0 0 -3.2315 2.5357 -5.9660 C 0 0 0 0 0 0 -2.4186 2.8007 -4.8484 C 0 0 0 0 0 0 -2.3842 1.9827 -3.2879 S 0 0 0 0 0 0 -3.8732 3.1320 -8.3175 N 0 0 0 0 0 0 -4.8357 2.2317 -8.5867 C 0 0 0 0 0 0 -5.2310 1.3677 -7.8091 O 0 0 0 0 0 0 -5.4577 2.3240 -9.9729 C 0 0 0 0 0 0 -2.5755 -0.8619 4.3631 H 0 0 0 0 0 0 -1.5235 -1.9740 3.4713 H 0 0 0 0 0 0 -1.2105 -1.6327 5.1687 H 0 0 0 0 0 0 0.3951 0.0052 5.7122 H 0 0 0 0 0 0 1.8632 1.8955 5.0912 H 0 0 0 0 0 0 1.6822 2.9469 2.8918 H 0 0 0 0 0 0 -1.4729 -0.8426 1.0843 H 0 0 0 0 0 0 -2.7732 -0.1405 2.0560 H 0 0 0 0 0 0 -2.0471 0.7958 0.7730 H 0 0 0 0 0 0 1.8040 2.9869 0.5706 H 0 0 0 0 0 0 0.6121 4.1407 1.1963 H 0 0 0 0 0 0 -0.9127 2.2567 -0.9023 H 0 0 0 0 0 0 -0.6101 5.4133 -6.0540 H 0 0 0 0 0 0 -2.0220 4.9763 -8.0374 H 0 0 0 0 0 0 -3.9431 1.7276 -5.8921 H 0 0 0 0 0 0 -3.6733 3.7685 -9.0726 H 0 0 0 0 0 0 -4.7017 2.1738 -10.7434 H 0 0 0 0 0 0 -6.2237 1.5577 -10.0961 H 0 0 0 0 0 0 -5.9258 3.2972 -10.1194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00814053 > -18.9064 > 0.000143387 > 1 > ZINC00814053-473 $$$$ ZINC00814104 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.2976 0.5678 4.6965 C 0 0 0 0 0 0 -0.4309 1.0535 3.4552 C 0 0 0 0 0 0 -1.5708 2.0667 3.6549 C 0 0 1 0 0 0 -2.4641 2.2739 2.3969 C 0 0 2 0 0 0 -3.3332 1.6165 2.4718 H 0 0 0 0 0 0 -1.7846 1.8175 1.0994 C 0 0 0 0 0 0 -0.6479 1.0740 1.1164 C 0 0 0 0 0 0 -0.0355 0.6700 2.3067 N 0 0 0 0 0 0 0.0553 0.6069 -0.1488 C 0 0 0 0 0 0 -0.2603 1.5180 -1.3401 C 0 0 0 0 0 0 -1.7746 1.6950 -1.5054 C 0 0 0 0 0 0 -2.4539 2.1222 -0.2013 C 0 0 0 0 0 0 -3.5620 2.6485 -0.2891 O 0 0 0 0 0 0 -2.9740 3.7190 2.3969 C 0 0 0 0 0 0 -2.1296 4.7808 2.0043 C 0 0 0 0 0 0 -2.5879 6.1090 2.0744 C 0 0 0 0 0 0 -3.8853 6.3776 2.5447 C 0 0 0 0 0 0 -4.7441 5.3348 2.9410 C 0 0 0 0 0 0 -4.2802 3.9996 2.8557 C 0 0 0 0 0 0 -5.9894 5.7019 3.4076 O 0 0 0 0 0 0 -6.8803 4.6697 3.8072 C 0 0 0 0 0 0 -4.3336 7.6586 2.6356 O 0 0 0 0 0 0 -2.4522 1.7824 4.8887 C 0 0 0 0 0 0 -2.8569 0.6436 5.1187 O 0 0 0 0 0 0 -2.7690 2.8571 5.6351 N 0 0 0 0 0 0 -3.6407 2.9338 6.7512 C 0 0 0 0 0 0 -4.2879 4.1661 6.9854 C 0 0 0 0 0 0 -5.1575 4.3152 8.0832 C 0 0 0 0 0 0 -5.3780 3.2372 8.9598 C 0 0 0 0 0 0 -4.7263 2.0099 8.7409 C 0 0 0 0 0 0 -3.8565 1.8563 7.6435 C 0 0 0 0 0 0 -6.2136 3.3825 10.0138 F 0 0 0 0 0 0 -0.2480 -0.2576 5.1548 H 0 0 0 0 0 0 1.2960 0.2117 4.4402 H 0 0 0 0 0 0 0.4029 1.3698 5.4268 H 0 0 0 0 0 0 -1.0400 3.0004 3.8449 H 0 0 0 0 0 0 -0.2616 -0.4154 -0.3602 H 0 0 0 0 0 0 1.1333 0.5719 0.0177 H 0 0 0 0 0 0 0.2083 2.4923 -1.1923 H 0 0 0 0 0 0 0.1701 1.1037 -2.2522 H 0 0 0 0 0 0 -1.9885 2.4351 -2.2769 H 0 0 0 0 0 0 -2.2287 0.7585 -1.8291 H 0 0 0 0 0 0 -1.1271 4.5845 1.6520 H 0 0 0 0 0 0 -1.9458 6.9236 1.7725 H 0 0 0 0 0 0 -4.9083 3.1741 3.1542 H 0 0 0 0 0 0 -7.8191 5.1123 4.1400 H 0 0 0 0 0 0 -7.1089 3.9974 2.9789 H 0 0 0 0 0 0 -6.4754 4.0927 4.6399 H 0 0 0 0 0 0 -5.2393 7.6381 2.9146 H 0 0 0 0 0 0 -2.4602 3.7434 5.2645 H 0 0 0 0 0 0 -4.1350 5.0047 6.3207 H 0 0 0 0 0 0 -5.6583 5.2559 8.2575 H 0 0 0 0 0 0 -4.8946 1.1861 9.4185 H 0 0 0 0 0 0 -3.3626 0.9056 7.5051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00814104 > 4_S_6_14_3_5 > 21.2007 > 8.87575e-05 > 1 > 3_R_23_2_4_36 > 4_S_6_14_3_5 > 3_R_23_2_4_36 > 4_S_6_14_3_5 > ZINC00814104-474 $$$$ ZINC00815539 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.1121 -2.0855 -11.4516 C 0 0 0 0 0 0 -4.7477 -0.7473 -11.2131 C 0 0 0 0 0 0 -3.4917 -0.4497 -10.6531 C 0 0 0 0 0 0 -2.5860 -1.4839 -10.3292 C 0 0 0 0 0 0 -2.9593 -2.8299 -10.5639 C 0 0 0 0 0 0 -4.2183 -3.1229 -11.1245 C 0 0 0 0 0 0 -1.9052 -4.1426 -10.1762 Cl 0 0 0 0 0 0 -1.2320 -1.1237 -9.7269 C 0 0 0 0 0 0 -1.3431 -0.9152 -8.2161 C 0 0 0 0 0 0 -0.7133 -1.6490 -7.4588 O 0 0 0 0 0 0 -2.1144 0.1111 -7.8139 N 0 0 0 0 0 0 -2.4244 0.5405 -6.4963 C 0 0 0 0 0 0 -2.3282 -0.2995 -5.3586 C 0 0 0 0 0 0 -2.6730 0.1907 -4.0833 C 0 0 0 0 0 0 -3.1232 1.5162 -3.9423 C 0 0 0 0 0 0 -3.2299 2.3576 -5.0651 C 0 0 0 0 0 0 -2.8884 1.8657 -6.3407 C 0 0 0 0 0 0 -3.5235 2.1466 -2.3140 S 0 0 0 0 0 0 -4.7118 1.4428 -1.8154 O 0 0 0 0 0 0 -3.4728 3.6152 -2.3552 O 0 0 0 0 0 0 -2.2034 1.6198 -1.3635 N 0 0 1 0 0 0 -0.9099 2.2646 -1.5564 C 0 0 0 0 0 0 0.0218 1.8207 -0.4265 C 0 0 1 0 0 0 0.2007 0.7444 -0.4781 H 0 0 0 0 0 0 1.3504 2.5701 -0.3596 C 0 0 0 0 0 0 1.7050 2.5443 1.1221 C 0 0 0 0 0 0 0.4416 2.0160 1.8075 C 0 0 0 0 0 0 -0.5753 2.1282 0.8230 O 0 0 0 0 0 0 -3.1601 0.8403 -10.4013 F 0 0 0 0 0 0 -6.0768 -2.3170 -11.8798 H 0 0 0 0 0 0 -5.4319 0.0534 -11.4541 H 0 0 0 0 0 0 -4.4978 -4.1517 -11.3017 H 0 0 0 0 0 0 -0.8537 -0.2106 -10.1869 H 0 0 0 0 0 0 -0.4869 -1.8906 -9.9376 H 0 0 0 0 0 0 -2.5044 0.6655 -8.5645 H 0 0 0 0 0 0 -2.0003 -1.3254 -5.4406 H 0 0 0 0 0 0 -2.5990 -0.4417 -3.2106 H 0 0 0 0 0 0 -3.5743 3.3740 -4.9392 H 0 0 0 0 0 0 -2.9785 2.5203 -7.1958 H 0 0 0 0 0 0 -2.4573 1.6705 -0.3758 H 0 0 0 0 0 0 -1.0409 3.3478 -1.5309 H 0 0 0 0 0 0 -0.5034 2.0027 -2.5337 H 0 0 0 0 0 0 2.1156 2.1143 -0.9887 H 0 0 0 0 0 0 1.2217 3.6038 -0.6834 H 0 0 0 0 0 0 2.5585 1.8975 1.3281 H 0 0 0 0 0 0 1.9523 3.5467 1.4734 H 0 0 0 0 0 0 0.5622 0.9665 2.0810 H 0 0 0 0 0 0 0.1860 2.5744 2.7085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00815539 > 23_R_28_22_25_24 > -19.3791 > 0.000112606 > 1 > 21_R_18_22_40 > 23_R_28_22_25_24 > 21_R_18_22_40 > 23_R_28_22_25_24 > ZINC00815539-475 $$$$ ZINC00815541 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.1727 -3.3996 1.9022 C 0 0 0 0 0 0 -3.5741 -2.0528 1.9768 C 0 0 0 0 0 0 -3.4828 -1.2278 0.8407 C 0 0 0 0 0 0 -2.9939 -1.7396 -0.3814 C 0 0 0 0 0 0 -2.5836 -3.0935 -0.4507 C 0 0 0 0 0 0 -2.6765 -3.9155 0.6899 C 0 0 0 0 0 0 -1.9606 -3.7767 -1.9100 Cl 0 0 0 0 0 0 -2.9123 -0.8173 -1.5931 C 0 0 0 0 0 0 -1.6227 0.0038 -1.5706 C 0 0 0 0 0 0 -0.8178 -0.1066 -2.4925 O 0 0 0 0 0 0 -1.4700 0.8502 -0.5370 N 0 0 0 0 0 0 -0.3742 1.7078 -0.2666 C 0 0 0 0 0 0 0.9586 1.3731 -0.6098 C 0 0 0 0 0 0 2.0103 2.2632 -0.3163 C 0 0 0 0 0 0 1.7305 3.4883 0.3164 C 0 0 0 0 0 0 0.4134 3.8162 0.6909 C 0 0 0 0 0 0 -0.6366 2.9205 0.4072 C 0 0 0 0 0 0 3.0617 4.6503 0.6172 S 0 0 0 0 0 0 2.5491 5.7680 1.4235 O 0 0 0 0 0 0 4.2528 3.8971 1.0315 O 0 0 0 0 0 0 3.3878 5.2657 -0.9463 N 0 0 2 0 0 0 2.3612 6.0686 -1.6045 C 0 0 0 0 0 0 2.0655 5.4487 -2.9759 C 0 0 2 0 0 0 2.9014 5.6280 -3.6544 H 0 0 0 0 0 0 0.7702 5.9283 -3.6296 C 0 0 0 0 0 0 0.3695 4.7188 -4.4469 C 0 0 0 0 0 0 0.7640 3.5762 -3.5184 C 0 0 0 0 0 0 1.9318 4.0345 -2.8421 O 0 0 0 0 0 0 -3.8450 0.0753 0.9289 F 0 0 0 0 0 0 -3.2400 -4.0348 2.7737 H 0 0 0 0 0 0 -3.9479 -1.6480 2.9063 H 0 0 0 0 0 0 -2.3624 -4.9480 0.6313 H 0 0 0 0 0 0 -3.7666 -0.1401 -1.6008 H 0 0 0 0 0 0 -2.9731 -1.3798 -2.5245 H 0 0 0 0 0 0 -2.2584 0.9112 0.0937 H 0 0 0 0 0 0 1.1894 0.4407 -1.1053 H 0 0 0 0 0 0 3.0270 2.0236 -0.5909 H 0 0 0 0 0 0 0.2163 4.7560 1.1857 H 0 0 0 0 0 0 -1.6449 3.1841 0.6924 H 0 0 0 0 0 0 3.6643 4.4908 -1.5496 H 0 0 0 0 0 0 1.4603 6.0890 -0.9900 H 0 0 0 0 0 0 2.7049 7.0989 -1.6994 H 0 0 0 0 0 0 0.0070 6.1318 -2.8771 H 0 0 0 0 0 0 0.9057 6.8281 -4.2303 H 0 0 0 0 0 0 -0.6882 4.7055 -4.7114 H 0 0 0 0 0 0 0.9543 4.6724 -5.3667 H 0 0 0 0 0 0 -0.0202 3.3970 -2.7815 H 0 0 0 0 0 0 0.9464 2.6413 -4.0493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00815541 > 23_S_28_22_25_24 > -22.4826 > 9.77942e-05 > 1 > 21_S_18_22_40 > 23_S_28_22_25_24 > 21_S_18_22_40 > 23_S_28_22_25_24 > ZINC00815541-476 $$$$ ZINC00815647 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2257 1.9147 -2.8365 C 0 0 0 0 0 0 -0.2608 1.0487 -2.0250 C 0 0 0 0 0 0 -0.9753 0.5084 -0.9243 O 0 0 0 0 0 0 -0.3052 -0.3153 -0.0408 C 0 0 0 0 0 0 1.0641 -0.6599 -0.1627 C 0 0 0 0 0 0 1.6729 -1.5071 0.7822 C 0 0 0 0 0 0 0.9229 -2.0181 1.8563 C 0 0 0 0 0 0 -0.4372 -1.6831 1.9880 C 0 0 0 0 0 0 -1.0546 -0.8315 1.0407 C 0 0 0 0 0 0 -2.4168 -0.4360 1.0861 N 0 0 0 0 0 0 -3.3971 -0.7299 1.9546 C 0 0 0 0 0 0 -3.2661 -1.4529 2.9395 O 0 0 0 0 0 0 -4.7656 -0.1070 1.6739 C 0 0 0 0 0 0 -4.8415 0.9590 0.1903 S 0 0 0 0 0 0 -6.5339 1.4359 0.2610 C 0 0 0 0 0 0 -7.3887 1.0343 1.2094 N 0 0 0 0 0 0 -8.6424 1.5871 0.9781 C 0 0 0 0 0 0 -9.7999 1.3983 1.7599 C 0 0 0 0 0 0 -11.0187 2.0156 1.4214 C 0 0 0 0 0 0 -11.1152 2.8435 0.2828 C 0 0 0 0 0 0 -9.9629 3.0485 -0.5143 C 0 0 0 0 0 0 -8.7499 2.4262 -0.1663 C 0 0 0 0 0 0 -7.1897 2.5128 -0.9773 S 0 0 0 0 0 0 -12.3847 3.4309 0.0175 N 0 0 0 0 0 0 -12.7887 4.1819 -1.0228 C 0 0 0 0 0 0 -12.0848 4.5019 -1.9763 O 0 0 0 0 0 0 -14.2373 4.6473 -0.9793 C 0 0 0 0 0 0 -2.0662 1.3244 -3.2022 H 0 0 0 0 0 0 -1.6267 2.7262 -2.2287 H 0 0 0 0 0 0 -0.7250 2.3561 -3.6982 H 0 0 0 0 0 0 0.5752 1.6571 -1.6762 H 0 0 0 0 0 0 0.1337 0.2491 -2.6539 H 0 0 0 0 0 0 1.6710 -0.2874 -0.9730 H 0 0 0 0 0 0 2.7172 -1.7655 0.6828 H 0 0 0 0 0 0 1.3884 -2.6686 2.5827 H 0 0 0 0 0 0 -0.9828 -2.0927 2.8238 H 0 0 0 0 0 0 -2.6930 0.1760 0.3287 H 0 0 0 0 0 0 -5.4903 -0.9152 1.5710 H 0 0 0 0 0 0 -5.0577 0.4756 2.5481 H 0 0 0 0 0 0 -9.7363 0.7657 2.6316 H 0 0 0 0 0 0 -11.8811 1.8424 2.0492 H 0 0 0 0 0 0 -9.9752 3.6749 -1.3936 H 0 0 0 0 0 0 -13.0992 3.2502 0.7046 H 0 0 0 0 0 0 -14.4193 5.2541 -0.0925 H 0 0 0 0 0 0 -14.4670 5.2526 -1.8569 H 0 0 0 0 0 0 -14.9145 3.7934 -0.9706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00815647 > -33.3481 > 6.60938e-05 > 1 > ZINC00815647-477 $$$$ ZINC00815673 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.0795 4.4328 8.8463 C 0 0 0 0 0 0 -3.7505 5.0618 8.4192 C 0 0 0 0 0 0 -3.2941 4.4280 7.2372 O 0 0 0 0 0 0 -2.1338 4.8236 6.6790 C 0 0 0 0 0 0 -1.4294 5.7231 7.1412 O 0 0 0 0 0 0 -1.7900 4.0607 5.4435 C 0 0 0 0 0 0 -0.5980 4.3661 4.7501 C 0 0 0 0 0 0 -0.2458 3.6631 3.5817 C 0 0 0 0 0 0 -1.0742 2.6362 3.0834 C 0 0 0 0 0 0 -2.2737 2.3320 3.7701 C 0 0 0 0 0 0 -2.6249 3.0359 4.9388 C 0 0 0 0 0 0 -0.6505 1.9847 1.8931 N 0 0 0 0 0 0 -1.1025 0.8640 1.3035 C 0 0 0 0 0 0 -2.0207 0.1692 1.7315 O 0 0 0 0 0 0 -0.3996 0.4421 0.0125 C 0 0 0 0 0 0 1.0239 1.4846 -0.4673 S 0 0 0 0 0 0 1.5045 0.6560 -1.9443 C 0 0 0 0 0 0 0.8740 -0.4132 -2.4442 N 0 0 0 0 0 0 1.4994 -0.8264 -3.6149 C 0 0 0 0 0 0 1.1242 -1.9173 -4.4256 C 0 0 0 0 0 0 1.8402 -2.2378 -5.5937 C 0 0 0 0 0 0 2.9545 -1.4637 -5.9729 C 0 0 0 0 0 0 3.3521 -0.3688 -5.1830 C 0 0 0 0 0 0 2.6291 -0.0575 -4.0174 C 0 0 0 0 0 0 2.9006 1.2390 -2.8576 S 0 0 0 0 0 0 3.6320 -1.7718 -7.0837 N 0 0 0 0 0 0 -5.8363 4.5514 8.0705 H 0 0 0 0 0 0 -4.9630 3.3668 9.0428 H 0 0 0 0 0 0 -5.4559 4.9016 9.7555 H 0 0 0 0 0 0 -3.0083 4.9482 9.2108 H 0 0 0 0 0 0 -3.8796 6.1304 8.2404 H 0 0 0 0 0 0 0.0552 5.1465 5.1152 H 0 0 0 0 0 0 0.6728 3.9205 3.0747 H 0 0 0 0 0 0 -2.9482 1.5657 3.4198 H 0 0 0 0 0 0 -3.5466 2.7761 5.4391 H 0 0 0 0 0 0 0.1396 2.3946 1.4154 H 0 0 0 0 0 0 -1.1363 0.4484 -0.7914 H 0 0 0 0 0 0 -0.0641 -0.5888 0.1305 H 0 0 0 0 0 0 0.2716 -2.5114 -4.1373 H 0 0 0 0 0 0 1.5261 -3.0806 -6.1927 H 0 0 0 0 0 0 4.2022 0.2383 -5.4536 H 0 0 0 0 0 0 4.4379 -1.2466 -7.3928 H 0 0 0 0 0 0 3.3686 -2.5541 -7.6675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00815673 > -27.4216 > 8.2615e-05 > 1 > ZINC00815673-478 $$$$ ZINC00817558 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0463 1.4444 -1.0086 C 0 0 0 0 0 0 -0.7768 -0.0324 -0.7160 C 0 0 0 0 0 0 0.2953 -0.4617 -1.5419 O 0 0 0 0 0 0 0.7134 -1.7734 -1.4428 C 0 0 0 0 0 0 0.1467 -2.7381 -0.5729 C 0 0 0 0 0 0 0.6433 -4.0610 -0.5411 C 0 0 0 0 0 0 1.7172 -4.4184 -1.3890 C 0 0 0 0 0 0 2.2848 -3.4660 -2.2555 C 0 0 0 0 0 0 1.7813 -2.1542 -2.2772 C 0 0 0 0 0 0 2.3197 -1.2230 -3.1094 O 0 0 0 0 0 0 0.0294 -5.0359 0.3751 C 0 0 0 0 0 0 0.4378 -6.2516 0.4536 N 0 0 0 0 0 0 -0.1969 -7.0673 1.3280 N 0 0 0 0 0 0 0.1306 -8.3509 1.5307 C 0 0 0 0 0 0 1.0833 -8.8999 0.9816 O 0 0 0 0 0 0 -0.6914 -9.0608 2.5303 C 0 0 0 0 0 0 -2.0288 -9.0017 2.8359 C 0 0 0 0 0 0 -2.3521 -9.8808 3.8554 N 0 0 0 0 0 0 -1.2275 -10.5190 4.1574 C 0 0 0 0 0 0 -0.1509 -10.0531 3.3555 N 0 0 0 0 0 0 1.1106 -10.5691 3.4991 C 0 0 0 0 0 0 1.3523 -11.5538 4.4264 C 0 0 0 0 0 0 0.3061 -12.0416 5.2405 C 0 0 0 0 0 0 -0.9649 -11.5337 5.1117 C 0 0 0 0 0 0 2.9417 -12.1960 4.6002 Cl 0 0 0 0 0 0 -3.1045 -8.1554 2.2246 C 0 0 0 0 0 0 -0.1650 2.0514 -0.7997 H 0 0 0 0 0 0 -1.3154 1.5929 -2.0546 H 0 0 0 0 0 0 -1.8651 1.8212 -0.3956 H 0 0 0 0 0 0 -0.5203 -0.1566 0.3373 H 0 0 0 0 0 0 -1.6749 -0.6168 -0.9222 H 0 0 0 0 0 0 -0.6725 -2.4782 0.0790 H 0 0 0 0 0 0 2.1137 -5.4244 -1.3816 H 0 0 0 0 0 0 3.1050 -3.7412 -2.9024 H 0 0 0 0 0 0 1.8573 -0.4048 -2.9865 H 0 0 0 0 0 0 -0.7977 -4.6945 0.9998 H 0 0 0 0 0 0 -0.9537 -6.6597 1.8519 H 0 0 0 0 0 0 1.8922 -10.1774 2.8586 H 0 0 0 0 0 0 0.5077 -12.8204 5.9703 H 0 0 0 0 0 0 -1.7834 -11.8920 5.7243 H 0 0 0 0 0 0 -2.9851 -8.0774 1.1437 H 0 0 0 0 0 0 -4.0929 -8.5786 2.4083 H 0 0 0 0 0 0 -3.1000 -7.1483 2.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00817558 > -14.9681 > 4.94588e-05 > 1 > ZINC00817558-479 $$$$ ZINC00818495 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.9364 -13.6495 -0.5026 C 0 0 0 0 0 0 0.6137 -12.7049 -1.6636 C 0 0 0 0 0 0 0.6889 -11.3653 -1.2084 O 0 0 0 0 0 0 0.4394 -10.3585 -2.0675 C 0 0 0 0 0 0 0.1450 -10.5326 -3.2516 O 0 0 0 0 0 0 0.5568 -9.0108 -1.4380 C 0 0 0 0 0 0 0.3198 -7.8583 -2.2194 C 0 0 0 0 0 0 0.4217 -6.5726 -1.6536 C 0 0 0 0 0 0 0.7569 -6.4107 -0.2933 C 0 0 0 0 0 0 1.0043 -7.5619 0.4915 C 0 0 0 0 0 0 0.9020 -8.8475 -0.0755 C 0 0 0 0 0 0 0.8518 -5.0795 0.1961 N 0 0 0 0 0 0 0.9123 -4.6195 1.4584 C 0 0 0 0 0 0 0.8891 -5.3276 2.4614 O 0 0 0 0 0 0 1.0100 -3.1029 1.6278 C 0 0 0 0 0 0 0.7807 -2.1394 0.0908 S 0 0 0 0 0 0 0.9526 -0.5227 0.7579 C 0 0 0 0 0 0 0.7939 0.5604 -0.0054 N 0 0 0 0 0 0 0.5705 0.6145 -0.9839 H 0 0 0 0 0 0 0.9995 1.5816 0.8358 C 0 0 0 0 0 0 1.2769 1.1617 2.0747 N 0 0 0 0 0 0 1.2464 -0.2205 2.0232 N 0 0 0 0 0 0 0.9282 2.9812 0.4419 C 0 0 0 0 0 0 1.1006 4.1494 1.1312 C 0 0 0 0 0 0 0.9013 5.2031 0.1957 C 0 0 0 0 0 0 0.6215 4.5990 -0.9975 C 0 0 0 0 0 0 0.6338 3.2431 -0.8655 O 0 0 0 0 0 0 1.9391 -13.4666 -0.1158 H 0 0 0 0 0 0 0.2301 -13.5177 0.3175 H 0 0 0 0 0 0 0.8860 -14.6899 -0.8237 H 0 0 0 0 0 0 -0.3863 -12.9096 -2.0491 H 0 0 0 0 0 0 1.3192 -12.8584 -2.4816 H 0 0 0 0 0 0 0.0567 -7.9578 -3.2634 H 0 0 0 0 0 0 0.2337 -5.7114 -2.2782 H 0 0 0 0 0 0 1.2809 -7.4884 1.5324 H 0 0 0 0 0 0 1.0949 -9.7046 0.5534 H 0 0 0 0 0 0 0.8281 -4.3458 -0.4967 H 0 0 0 0 0 0 1.9864 -2.8723 2.0553 H 0 0 0 0 0 0 0.2619 -2.7926 2.3585 H 0 0 0 0 0 0 1.3409 4.2232 2.1823 H 0 0 0 0 0 0 0.9557 6.2677 0.3738 H 0 0 0 0 0 0 0.4002 4.9665 -1.9898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC00818495 > -21.4897 > 0.000202688 > 1 > ZINC00818495-480 $$$$ ZINC00818877 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.4319 1.5884 6.4793 C 0 0 0 0 0 0 -10.1093 2.2340 6.0334 C 0 0 0 0 0 0 -9.7055 3.3786 6.9776 C 0 0 0 0 0 0 -8.9956 1.1803 5.9601 C 0 0 0 0 0 0 -8.6702 0.5788 6.9810 O 0 0 0 0 0 0 -8.4343 0.9994 4.7522 N 0 0 0 0 0 0 -7.3953 0.1089 4.3605 C 0 0 0 0 0 0 -7.0051 -1.0241 5.1130 C 0 0 0 0 0 0 -5.9805 -1.8670 4.6442 C 0 0 0 0 0 0 -5.3365 -1.5947 3.4233 C 0 0 0 0 0 0 -5.7149 -0.4669 2.6580 C 0 0 0 0 0 0 -6.7514 0.3673 3.1305 C 0 0 0 0 0 0 -5.1311 -0.1287 1.4066 N 0 0 0 0 0 0 -3.9637 -0.5277 0.8693 C 0 0 0 0 0 0 -3.1686 -1.3042 1.3922 O 0 0 0 0 0 0 -3.6305 0.0766 -0.4885 C 0 0 0 0 0 0 -3.1837 1.4576 -0.3236 N 0 0 0 0 0 0 -1.8449 1.8259 -0.0292 C 0 0 0 0 0 0 -0.7657 0.9603 0.2452 C 0 0 0 0 0 0 0.4999 1.5254 0.5194 C 0 0 0 0 0 0 0.6787 2.9292 0.5193 C 0 0 0 0 0 0 -0.4080 3.7890 0.2486 C 0 0 0 0 0 0 -1.6581 3.2078 -0.0206 C 0 0 0 0 0 0 -3.1247 4.0756 -0.3658 S 0 0 0 0 0 0 -4.0470 2.5339 -0.5246 C 0 0 0 0 0 0 -5.2597 2.4849 -0.7288 O 0 0 0 0 0 0 -11.3527 1.1784 7.4875 H 0 0 0 0 0 0 -12.2450 2.3142 6.4795 H 0 0 0 0 0 0 -11.7180 0.7719 5.8151 H 0 0 0 0 0 0 -10.2608 2.6559 5.0390 H 0 0 0 0 0 0 -8.7647 3.8351 6.6677 H 0 0 0 0 0 0 -10.4629 4.1622 6.9945 H 0 0 0 0 0 0 -9.5749 3.0212 8.0004 H 0 0 0 0 0 0 -8.7728 1.6178 4.0339 H 0 0 0 0 0 0 -7.4818 -1.2748 6.0490 H 0 0 0 0 0 0 -5.6896 -2.7306 5.2240 H 0 0 0 0 0 0 -4.5627 -2.2714 3.0929 H 0 0 0 0 0 0 -7.0476 1.2262 2.5458 H 0 0 0 0 0 0 -5.6345 0.5619 0.8655 H 0 0 0 0 0 0 -4.5015 0.0164 -1.1431 H 0 0 0 0 0 0 -2.8523 -0.5135 -0.9723 H 0 0 0 0 0 0 -0.8931 -0.1132 0.2616 H 0 0 0 0 0 0 1.3382 0.8782 0.7364 H 0 0 0 0 0 0 1.6525 3.3465 0.7329 H 0 0 0 0 0 0 -0.2844 4.8623 0.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00818877 > 2.44609 > 7.2159e-05 > 1 > ZINC00818877-481 $$$$ ZINC00819404 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.8628 -0.2413 11.8316 C 0 0 0 0 0 0 -5.5108 -0.4068 11.4302 O 0 0 0 0 0 0 -5.2050 -0.2476 10.0967 C 0 0 0 0 0 0 -3.8574 -0.4245 9.7265 C 0 0 0 0 0 0 -3.4515 -0.2819 8.3861 C 0 0 0 0 0 0 -4.3962 0.0349 7.3911 C 0 0 0 0 0 0 -5.7456 0.2235 7.7527 C 0 0 0 0 0 0 -6.1503 0.0811 9.0940 C 0 0 0 0 0 0 -3.9921 0.1789 6.1183 N 0 0 0 0 0 0 -4.4429 -0.3246 4.9116 C 0 0 0 0 0 0 -3.8051 -0.1003 3.7662 N 0 0 0 0 0 0 -4.4360 -0.7264 2.6798 C 0 0 0 0 0 0 -5.5547 -1.4361 3.0379 C 0 0 0 0 0 0 -5.8658 -1.3511 4.7489 S 0 0 0 0 0 0 -3.9333 -0.6244 1.2824 C 0 0 0 0 0 0 -4.4858 -1.1676 0.3275 O 0 0 0 0 0 0 -2.8285 0.1137 1.1711 N 0 0 0 0 0 0 -2.1285 0.3870 -0.0712 C 0 0 0 0 0 0 -1.0782 1.4714 0.0941 C 0 0 0 0 0 0 -1.3790 2.6591 0.8151 C 0 0 0 0 0 0 -0.4085 3.6747 0.9741 C 0 0 0 0 0 0 0.8533 3.4703 0.3950 C 0 0 0 0 0 0 1.1483 2.3223 -0.3101 C 0 0 0 0 0 0 0.2033 1.2988 -0.4831 C 0 0 0 0 0 0 2.4263 2.3820 -0.7620 O 0 0 0 0 0 0 2.9332 3.6144 -0.3174 C 0 0 0 0 0 0 1.9364 4.2874 0.4083 O 0 0 0 0 0 0 -7.2194 0.7685 11.6241 H 0 0 0 0 0 0 -7.5159 -0.9642 11.3407 H 0 0 0 0 0 0 -6.9413 -0.4037 12.9065 H 0 0 0 0 0 0 -3.1274 -0.6735 10.4823 H 0 0 0 0 0 0 -2.4118 -0.4274 8.1328 H 0 0 0 0 0 0 -6.4798 0.4859 7.0054 H 0 0 0 0 0 0 -7.1927 0.2329 9.3261 H 0 0 0 0 0 0 -3.0577 0.5447 6.0263 H 0 0 0 0 0 0 -6.2017 -2.0003 2.3829 H 0 0 0 0 0 0 -2.4692 0.4937 2.0356 H 0 0 0 0 0 0 -2.8400 0.7048 -0.8359 H 0 0 0 0 0 0 -1.6694 -0.5360 -0.4294 H 0 0 0 0 0 0 -2.3607 2.7996 1.2449 H 0 0 0 0 0 0 -0.6271 4.5809 1.5194 H 0 0 0 0 0 0 0.4590 0.4096 -1.0402 H 0 0 0 0 0 0 3.2314 4.2181 -1.1754 H 0 0 0 0 0 0 3.7998 3.4443 0.3225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00819404 > -24.2851 > 6.79991e-05 > 1 > ZINC00819404-482 $$$$ ZINC00819656 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9429 2.7069 0.1419 C 0 0 0 0 0 0 0.2333 1.8637 -0.1399 N 0 0 1 0 0 0 1.5798 2.4312 0.1145 C 0 0 1 0 0 0 1.8459 2.1761 1.1393 H 0 0 0 0 0 0 2.5859 1.7341 -0.8265 C 0 0 0 0 0 0 2.6853 0.2106 -0.6240 C 0 0 2 0 0 0 3.1887 -0.1706 -1.5126 H 0 0 0 0 0 0 1.3612 -0.4141 -0.6152 N 0 0 1 0 0 0 0.0757 0.2195 0.3095 S 0 0 0 0 0 0 0.3877 0.1202 1.7399 O 0 0 0 0 0 0 -1.1791 -0.2961 -0.2501 O 0 0 0 0 0 0 3.5240 -0.2347 0.5357 C 0 0 0 0 0 0 4.5156 -1.1689 0.6583 C 0 0 0 0 0 0 4.9177 -1.1579 2.0228 C 0 0 0 0 0 0 4.1364 -0.2211 2.6359 C 0 0 0 0 0 0 3.2870 0.3517 1.7419 O 0 0 0 0 0 0 1.7255 3.9578 0.0398 C 0 0 0 0 0 0 2.0894 4.4916 -1.0067 O 0 0 0 0 0 0 1.4110 4.6213 1.1635 N 0 0 0 0 0 0 1.3723 6.0152 1.4278 C 0 0 0 0 0 0 2.0056 6.9938 0.6244 C 0 0 0 0 0 0 1.9266 8.3677 0.9608 C 0 0 0 0 0 0 1.2134 8.7408 2.1200 C 0 0 0 0 0 0 0.5931 7.7692 2.9266 C 0 0 0 0 0 0 0.6687 6.3973 2.5895 C 0 0 0 0 0 0 0.0888 5.3860 3.3307 O 0 0 0 0 0 0 -0.6326 5.7402 4.5025 C 0 0 0 0 0 0 1.0914 10.4031 2.5734 Cl 0 0 0 0 0 0 2.5134 9.3745 0.2216 O 0 0 0 0 0 0 3.1777 9.0296 -0.9855 C 0 0 0 0 0 0 -1.8566 2.1779 -0.1322 H 0 0 0 0 0 0 -1.0014 2.9399 1.2056 H 0 0 0 0 0 0 -0.9247 3.6299 -0.4380 H 0 0 0 0 0 0 3.5791 2.1755 -0.7253 H 0 0 0 0 0 0 2.2809 1.9314 -1.8556 H 0 0 0 0 0 0 1.0370 -0.7889 -1.5028 H 0 0 0 0 0 0 4.8984 -1.7919 -0.1366 H 0 0 0 0 0 0 5.6735 -1.7658 2.4988 H 0 0 0 0 0 0 4.0518 0.1418 3.6503 H 0 0 0 0 0 0 1.0599 4.0535 1.9221 H 0 0 0 0 0 0 2.5599 6.6879 -0.2467 H 0 0 0 0 0 0 0.0641 8.1097 3.8025 H 0 0 0 0 0 0 0.0096 6.2345 5.2328 H 0 0 0 0 0 0 -1.4800 6.3866 4.2697 H 0 0 0 0 0 0 -1.0266 4.8375 4.9693 H 0 0 0 0 0 0 2.5025 8.5392 -1.6883 H 0 0 0 0 0 0 3.5474 9.9366 -1.4636 H 0 0 0 0 0 0 4.0365 8.3838 -0.7977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00819656 > 3_S_2_17_5_4 > 6_S_8_12_5_7 > -76.1309 > 6.72919e-05 > 1 > 2_S_9_3_1 > 3_S_2_17_5_4 > 6_S_8_12_5_7 > 8_S_9_6_36 > 2_S_9_3_1 > 3_S_2_17_5_4 > 6_S_8_12_5_7 > 8_S_9_6_36 > ZINC00819656-483 $$$$ ZINC00821371 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6544 -1.3649 -1.4195 C 0 0 0 0 0 0 1.3233 -0.1412 -1.1542 O 0 0 0 0 0 0 0.5832 0.9250 -0.6874 C 0 0 0 0 0 0 -0.7983 0.8561 -0.3922 C 0 0 0 0 0 0 -1.4875 1.9871 0.0841 C 0 0 0 0 0 0 -0.8329 3.2271 0.2767 C 0 0 0 0 0 0 0.5536 3.2808 -0.0168 C 0 0 0 0 0 0 1.2494 2.1524 -0.4911 C 0 0 0 0 0 0 2.9377 2.2902 -0.8298 Cl 0 0 0 0 0 0 -1.5156 4.3101 0.7533 N 0 0 0 0 0 0 -0.8036 5.3489 1.5104 C 0 0 0 0 0 0 -0.1857 6.4835 0.6832 C 0 0 0 0 0 0 1.0134 6.7163 0.8120 O 0 0 0 0 0 0 -1.0142 7.1581 -0.1294 N 0 0 0 0 0 0 -0.7560 8.2271 -1.0292 C 0 0 0 0 0 0 0.5412 8.6476 -1.4111 C 0 0 0 0 0 0 0.7059 9.7108 -2.3197 C 0 0 0 0 0 0 -0.4189 10.3627 -2.8621 C 0 0 0 0 0 0 -0.2569 11.4275 -3.7723 C 0 0 0 0 0 0 -1.3867 12.0724 -4.3127 C 0 0 0 0 0 0 -2.6807 11.6545 -3.9452 C 0 0 0 0 0 0 -2.8475 10.5913 -3.0364 C 0 0 0 0 0 0 -1.7194 9.9427 -2.4918 C 0 0 0 0 0 0 -1.8798 8.8782 -1.5817 C 0 0 0 0 0 0 -3.2224 4.6129 0.5132 S 0 0 0 0 0 0 -3.4110 6.0674 0.5962 O 0 0 0 0 0 0 -3.6349 3.8759 -0.6861 O 0 0 0 0 0 0 -3.9821 3.8531 1.9799 C 0 0 0 0 0 0 1.3709 -2.0880 -1.8091 H 0 0 0 0 0 0 0.2210 -1.7874 -0.5121 H 0 0 0 0 0 0 -0.1268 -1.2386 -2.1704 H 0 0 0 0 0 0 -1.3580 -0.0566 -0.5237 H 0 0 0 0 0 0 -2.5394 1.8730 0.2914 H 0 0 0 0 0 0 1.1256 4.1872 0.1007 H 0 0 0 0 0 0 -1.4793 5.8012 2.2366 H 0 0 0 0 0 0 -0.0207 4.8912 2.1168 H 0 0 0 0 0 0 -1.9868 6.8716 -0.0540 H 0 0 0 0 0 0 1.4291 8.1686 -1.0282 H 0 0 0 0 0 0 1.7026 10.0191 -2.5987 H 0 0 0 0 0 0 0.7322 11.7529 -4.0598 H 0 0 0 0 0 0 -1.2599 12.8876 -5.0101 H 0 0 0 0 0 0 -3.5463 12.1494 -4.3610 H 0 0 0 0 0 0 -3.8435 10.2770 -2.7606 H 0 0 0 0 0 0 -2.8753 8.5615 -1.3054 H 0 0 0 0 0 0 -3.6090 4.3446 2.8749 H 0 0 0 0 0 0 -5.0598 3.9894 1.9103 H 0 0 0 0 0 0 -3.7505 2.7920 2.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00821371 > -53.378 > 7.20274e-05 > 1 > ZINC00821371-484 $$$$ ZINC00821801 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.3778 -3.3589 1.3150 C 0 0 0 0 0 0 -10.1540 -4.2437 0.0793 C 0 0 0 0 0 0 -8.7690 -4.9163 0.0456 C 0 0 1 0 0 0 -8.6808 -5.5472 0.9336 H 0 0 0 0 0 0 -8.6055 -5.8106 -1.1926 C 0 0 0 0 0 0 -7.7191 -3.9030 0.0765 N 0 0 0 0 0 0 -6.5260 -4.0418 0.6674 C 0 0 0 0 0 0 -6.1471 -5.0822 1.1997 O 0 0 0 0 0 0 -5.6099 -2.8558 0.5660 C 0 0 0 0 0 0 -6.1068 -1.5320 0.5962 C 0 0 0 0 0 0 -5.2231 -0.4357 0.5146 C 0 0 0 0 0 0 -3.8285 -0.6242 0.4204 C 0 0 0 0 0 0 -3.3422 -1.9644 0.4127 C 0 0 0 0 0 0 -4.2173 -3.0645 0.4896 C 0 0 0 0 0 0 -1.5840 -1.9545 0.3003 S 0 0 0 0 0 0 -1.6423 -0.1893 0.2828 C 0 0 0 0 0 0 -2.8593 0.3676 0.3323 N 0 0 0 0 0 0 -0.4429 0.5578 0.1827 N 0 0 0 0 0 0 -0.2422 1.8805 0.3038 C 0 0 0 0 0 0 -1.0810 2.7035 0.6638 O 0 0 0 0 0 0 1.1803 2.3107 0.0751 C 0 0 0 0 0 0 1.9775 1.7077 -0.9257 C 0 0 0 0 0 0 3.3035 2.1382 -1.1352 C 0 0 0 0 0 0 3.8564 3.1835 -0.3590 C 0 0 0 0 0 0 3.0499 3.7940 0.6288 C 0 0 0 0 0 0 1.7240 3.3655 0.8393 C 0 0 0 0 0 0 5.2468 3.6325 -0.5808 N 0 3 0 0 0 0 5.6798 4.5451 0.1155 O 0 0 0 0 0 0 5.9049 3.0680 -1.4492 O 0 5 0 0 0 0 -10.2410 -3.9286 2.2348 H 0 0 0 0 0 0 -9.6887 -2.5147 1.3410 H 0 0 0 0 0 0 -11.3905 -2.9553 1.3242 H 0 0 0 0 0 0 -10.3043 -3.6490 -0.8229 H 0 0 0 0 0 0 -10.9246 -5.0161 0.0602 H 0 0 0 0 0 0 -7.6369 -6.3126 -1.1881 H 0 0 0 0 0 0 -9.3712 -6.5864 -1.2193 H 0 0 0 0 0 0 -8.6800 -5.2373 -2.1171 H 0 0 0 0 0 0 -7.9023 -3.0289 -0.3872 H 0 0 0 0 0 0 -7.1669 -1.3456 0.6937 H 0 0 0 0 0 0 -5.6013 0.5753 0.5361 H 0 0 0 0 0 0 -3.8280 -4.0735 0.4959 H 0 0 0 0 0 0 0.3883 0.0197 0.0069 H 0 0 0 0 0 0 1.5779 0.9242 -1.5537 H 0 0 0 0 0 0 3.8991 1.6677 -1.9048 H 0 0 0 0 0 0 3.4468 4.6011 1.2283 H 0 0 0 0 0 0 1.1174 3.8505 1.5928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00821801 > 3_R_6_2_5_4 > 2.77552 > 0.000108896 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00821801-485 $$$$ ZINC00822556 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5596 -2.4372 0.6168 C 0 0 0 0 0 0 3.0913 -1.0120 0.4579 C 0 0 0 0 0 0 2.0953 -0.2331 -0.1887 O 0 0 0 0 0 0 2.3616 1.1029 -0.4095 C 0 0 0 0 0 0 3.5752 1.7479 -0.0692 C 0 0 0 0 0 0 3.7580 3.1249 -0.3248 C 0 0 0 0 0 0 2.7144 3.8649 -0.9186 C 0 0 0 0 0 0 1.5067 3.2314 -1.2675 C 0 0 0 0 0 0 1.3385 1.8590 -1.0120 C 0 0 0 0 0 0 0.1757 1.2323 -1.3377 O 0 0 0 0 0 0 5.0440 3.8143 0.0806 C 0 0 1 0 0 0 5.1375 4.7765 -0.4278 H 0 0 0 0 0 0 5.0322 4.0994 1.5111 N 0 0 0 0 0 0 5.3562 3.1483 2.4058 C 0 0 0 0 0 0 4.3754 2.7088 3.3167 C 0 0 0 0 0 0 4.6937 1.7425 4.2882 C 0 0 0 0 0 0 5.9977 1.2188 4.3535 C 0 0 0 0 0 0 6.9769 1.6555 3.4404 C 0 0 0 0 0 0 6.6700 2.6186 2.4516 C 0 0 0 0 0 0 7.6791 3.0409 1.4613 C 0 0 0 0 0 0 7.3535 3.2588 0.1018 C 0 0 0 0 0 0 8.2933 3.6070 -0.7988 N 0 0 0 0 0 0 9.5176 3.7475 -0.2942 C 0 0 0 0 0 0 9.8929 3.5778 0.9841 N 0 0 0 0 0 0 8.9595 3.2131 1.8779 N 0 0 0 0 0 0 10.7698 4.2316 -1.4665 S 0 0 0 0 0 0 12.2799 4.2151 -0.4566 C 0 0 0 0 0 0 6.0963 3.0233 -0.3972 O 0 0 0 0 0 0 1.6484 -2.4495 1.2152 H 0 0 0 0 0 0 2.3305 -2.8787 -0.3533 H 0 0 0 0 0 0 3.2935 -3.0745 1.1101 H 0 0 0 0 0 0 4.0077 -1.0262 -0.1344 H 0 0 0 0 0 0 3.3243 -0.5958 1.4396 H 0 0 0 0 0 0 4.3850 1.2107 0.3986 H 0 0 0 0 0 0 2.8345 4.9213 -1.1069 H 0 0 0 0 0 0 0.7078 3.7957 -1.7256 H 0 0 0 0 0 0 0.2608 0.3204 -1.0937 H 0 0 0 0 0 0 5.4459 4.9926 1.7406 H 0 0 0 0 0 0 3.3734 3.1120 3.2713 H 0 0 0 0 0 0 3.9381 1.4080 4.9844 H 0 0 0 0 0 0 6.2471 0.4789 5.1010 H 0 0 0 0 0 0 7.9726 1.2383 3.4928 H 0 0 0 0 0 0 13.1419 4.4814 -1.0672 H 0 0 0 0 0 0 12.2026 4.9321 0.3612 H 0 0 0 0 0 0 12.4482 3.2233 -0.0361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00822556 > 11_S_28_13_6_12 > 13.731 > 0.000164041 > 1 > 11_S_28_13_6_12 > 11_S_28_13_6_12 > ZINC00822556-486 $$$$ ZINC00822557 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.6967 -0.4592 4.1358 C 0 0 0 0 0 0 1.7744 0.1364 3.0710 C 0 0 0 0 0 0 2.0496 -0.5031 1.8332 O 0 0 0 0 0 0 1.3401 -0.0942 0.7224 C 0 0 0 0 0 0 0.3279 0.8958 0.7342 C 0 0 0 0 0 0 -0.3419 1.2585 -0.4551 C 0 0 0 0 0 0 0.0095 0.6311 -1.6684 C 0 0 0 0 0 0 1.0093 -0.3597 -1.6896 C 0 0 0 0 0 0 1.6659 -0.7152 -0.4982 C 0 0 0 0 0 0 2.6382 -1.6667 -0.5018 O 0 0 0 0 0 0 -1.3941 2.3477 -0.4391 C 0 0 2 0 0 0 -1.9971 2.3088 -1.3489 H 0 0 0 0 0 0 -0.7583 3.6603 -0.4176 N 0 0 0 0 0 0 -0.3100 4.1900 0.7350 C 0 0 0 0 0 0 1.0712 4.4247 0.8841 C 0 0 0 0 0 0 1.5664 5.0115 2.0627 C 0 0 0 0 0 0 0.6780 5.3706 3.0926 C 0 0 0 0 0 0 -0.7021 5.1323 2.9450 C 0 0 0 0 0 0 -1.2144 4.5341 1.7707 C 0 0 0 0 0 0 -2.6532 4.2366 1.6333 C 0 0 0 0 0 0 -3.1205 3.0413 1.0377 C 0 0 0 0 0 0 -4.4368 2.7660 0.9539 N 0 0 0 0 0 0 -5.2324 3.7125 1.4483 C 0 0 0 0 0 0 -4.8598 4.8758 2.0067 N 0 0 0 0 0 0 -3.5473 5.1417 2.1065 N 0 0 0 0 0 0 -6.9783 3.3765 1.3244 S 0 0 0 0 0 0 -7.7137 4.8020 2.1774 C 0 0 0 0 0 0 -2.2681 2.0519 0.6144 O 0 0 0 0 0 0 2.5203 0.0030 5.1071 H 0 0 0 0 0 0 2.5311 -1.5316 4.2398 H 0 0 0 0 0 0 3.7441 -0.3045 3.8759 H 0 0 0 0 0 0 1.9497 1.2109 2.9931 H 0 0 0 0 0 0 0.7333 -0.0208 3.3576 H 0 0 0 0 0 0 0.0481 1.4023 1.6444 H 0 0 0 0 0 0 -0.4840 0.9083 -2.5880 H 0 0 0 0 0 0 1.2773 -0.8437 -2.6172 H 0 0 0 0 0 0 2.9497 -1.7649 0.3880 H 0 0 0 0 0 0 -1.2395 4.3431 -0.9867 H 0 0 0 0 0 0 1.7560 4.1531 0.0930 H 0 0 0 0 0 0 2.6265 5.1891 2.1728 H 0 0 0 0 0 0 1.0543 5.8252 3.9982 H 0 0 0 0 0 0 -1.3743 5.4024 3.7472 H 0 0 0 0 0 0 -8.7993 4.7122 2.1895 H 0 0 0 0 0 0 -7.3605 4.8554 3.2075 H 0 0 0 0 0 0 -7.4506 5.7305 1.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00822557 > 11_R_28_13_6_12 > 13.731 > 0.000168233 > 1 > 11_R_28_13_6_12 > 11_R_28_13_6_12 > ZINC00822557-487 $$$$ ZINC00823876 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2990 11.2788 -0.6130 C 0 0 0 0 0 0 4.7556 11.1452 -0.6624 N 0 0 0 0 0 0 5.3412 9.8519 -0.6081 C 0 0 0 0 0 0 6.6909 9.7452 -0.6552 C 0 0 0 0 0 0 7.5629 10.9159 -0.7604 C 0 0 0 0 0 0 8.7893 10.8464 -0.7975 O 0 0 0 0 0 0 6.8922 12.0820 -0.8080 N 0 0 0 0 0 0 7.4455 12.9181 -0.8822 H 0 0 0 0 0 0 5.5456 12.2588 -0.7659 C 0 0 0 0 0 0 5.0839 13.3971 -0.8209 O 0 0 0 0 0 0 7.0068 8.3892 -0.5922 N 0 0 0 0 0 0 5.7999 7.7743 -0.5190 C 0 0 0 0 0 0 4.7499 8.5992 -0.5186 N 0 0 0 0 0 0 5.7254 6.3849 -0.4616 N 0 0 0 0 0 0 4.5443 5.7773 -0.3966 N 0 0 0 0 0 0 4.5345 4.4939 -0.3475 C 0 0 0 0 0 0 3.3380 3.6830 -0.2762 C 0 0 0 0 0 0 3.4225 2.3354 -0.2100 C 0 0 0 0 0 0 2.3299 1.3482 -0.1834 C 0 0 0 0 0 0 2.4535 0.2265 0.6647 C 0 0 0 0 0 0 1.4321 -0.7414 0.7300 C 0 0 0 0 0 0 0.2739 -0.5968 -0.0562 C 0 0 0 0 0 0 0.1414 0.5159 -0.9077 C 0 0 0 0 0 0 1.1643 1.4821 -0.9706 C 0 0 0 0 0 0 1.5784 4.6198 -0.2432 Br 0 0 0 0 0 0 8.3302 7.7795 -0.6239 C 0 0 0 0 0 0 8.8111 7.5490 -2.0424 C 0 0 0 0 0 0 9.9125 8.1072 -2.5669 C 0 0 0 0 0 0 3.0010 11.9057 0.2283 H 0 0 0 0 0 0 2.9286 11.7410 -1.5287 H 0 0 0 0 0 0 2.7965 10.3177 -0.5011 H 0 0 0 0 0 0 6.5936 5.8732 -0.4775 H 0 0 0 0 0 0 5.4602 3.9163 -0.3580 H 0 0 0 0 0 0 4.4060 1.8872 -0.2017 H 0 0 0 0 0 0 3.3335 0.1058 1.2794 H 0 0 0 0 0 0 1.5357 -1.5932 1.3862 H 0 0 0 0 0 0 -0.5119 -1.3367 -0.0063 H 0 0 0 0 0 0 -0.7451 0.6308 -1.5144 H 0 0 0 0 0 0 1.0492 2.3209 -1.6410 H 0 0 0 0 0 0 9.0310 8.4127 -0.0790 H 0 0 0 0 0 0 8.3128 6.8313 -0.0876 H 0 0 0 0 0 0 8.2109 6.8916 -2.6557 H 0 0 0 0 0 0 10.2094 7.9082 -3.5865 H 0 0 0 0 0 0 10.5326 8.7769 -1.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00823876 > -8.78691 > 6.80888e-05 > 1 > ZINC00823876-488 $$$$ ZINC00823876 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2126 11.0186 -0.6117 C 0 0 0 0 0 0 4.6780 10.9730 -0.6599 N 0 0 0 0 0 0 5.3691 9.7338 -0.6109 C 0 0 0 0 0 0 6.7180 9.6825 -0.6537 C 0 0 0 0 0 0 7.5003 10.9515 -0.7537 C 0 0 0 0 0 0 8.7252 10.9725 -0.7856 O 0 0 0 0 0 0 6.7389 12.0599 -0.7989 N 0 0 0 0 0 0 7.2312 12.9371 -0.8691 H 0 0 0 0 0 0 5.3867 12.1388 -0.7590 C 0 0 0 0 0 0 4.8371 13.2310 -0.8110 O 0 0 0 0 0 0 7.1070 8.3656 -0.5990 N 0 0 0 0 0 0 5.9807 7.6267 -0.5256 C 0 0 0 0 0 0 5.9019 6.2953 -0.4693 N 0 0 0 0 0 0 4.7229 5.6849 -0.4127 N 0 0 0 0 0 0 4.6856 4.3987 -0.3491 C 0 0 0 0 0 0 3.4488 3.6548 -0.2858 C 0 0 0 0 0 0 3.4501 2.3066 -0.1965 C 0 0 0 0 0 0 2.2963 1.3922 -0.1690 C 0 0 0 0 0 0 2.3367 0.2807 0.7004 C 0 0 0 0 0 0 1.2540 -0.6177 0.7688 C 0 0 0 0 0 0 0.1175 -0.4132 -0.0353 C 0 0 0 0 0 0 0.0677 0.6893 -0.9083 C 0 0 0 0 0 0 1.1515 1.5865 -0.9744 C 0 0 0 0 0 0 1.7549 4.7096 -0.2973 Br 0 0 0 0 0 0 8.4698 7.8119 -0.6383 C 0 0 0 0 0 0 8.9632 7.6323 -2.0586 C 0 0 0 0 0 0 9.9676 8.3366 -2.6003 C 0 0 0 0 0 0 2.8752 11.6250 0.2316 H 0 0 0 0 0 0 2.8141 11.4728 -1.5213 H 0 0 0 0 0 0 2.7555 10.0351 -0.5088 H 0 0 0 0 0 0 6.7568 5.7487 -0.4736 H 0 0 0 0 0 0 5.5895 3.7864 -0.3387 H 0 0 0 0 0 0 4.4028 1.7960 -0.1654 H 0 0 0 0 0 0 3.1991 0.1109 1.3284 H 0 0 0 0 0 0 1.2940 -1.4640 1.4395 H 0 0 0 0 0 0 -0.7140 -1.1019 0.0160 H 0 0 0 0 0 0 -0.8020 0.8457 -1.5301 H 0 0 0 0 0 0 1.0978 2.4153 -1.6640 H 0 0 0 0 0 0 9.1323 8.4800 -0.0852 H 0 0 0 0 0 0 8.4956 6.8563 -0.1131 H 0 0 0 0 0 0 8.4657 6.8848 -2.6613 H 0 0 0 0 0 0 10.2838 8.1664 -3.6201 H 0 0 0 0 0 0 10.4949 9.0952 -2.0376 H 0 0 0 0 0 0 4.9145 8.4467 -0.5287 N 0 3 0 0 0 0 3.9593 8.1129 -0.4837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00823876 > -1.67415 > 0.000172261 > 1 > ZINC00823876-489 $$$$ ZINC00824139 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1230 0.4531 0.5058 C 0 0 0 0 0 0 2.7962 1.8047 0.2164 O 0 0 0 0 0 0 1.4664 2.1647 0.2348 C 0 0 0 0 0 0 0.4151 1.2338 0.0487 C 0 0 0 0 0 0 -0.9272 1.6570 0.0762 C 0 0 0 0 0 0 -1.2342 3.0118 0.2908 C 0 0 0 0 0 0 -0.1983 3.9448 0.4748 C 0 0 0 0 0 0 1.1507 3.5313 0.4385 C 0 0 0 0 0 0 2.1288 4.4382 0.6501 N 0 0 0 0 0 0 2.2912 4.9803 1.9989 C 0 0 0 0 0 0 2.9707 4.0351 2.9929 C 0 0 0 0 0 0 2.5207 3.9497 4.1329 O 0 0 0 0 0 0 4.0382 3.3596 2.5359 N 0 0 0 0 0 0 4.8455 2.3731 3.1615 C 0 0 0 0 0 0 6.0084 1.9772 2.4682 C 0 0 0 0 0 0 6.8572 0.9864 2.9966 C 0 0 0 0 0 0 6.5481 0.3746 4.2271 C 0 0 0 0 0 0 7.3933 -0.6197 4.7616 C 0 0 0 0 0 0 7.0769 -1.2288 5.9917 C 0 0 0 0 0 0 5.9155 -0.8459 6.6904 C 0 0 0 0 0 0 5.0683 0.1470 6.1605 C 0 0 0 0 0 0 5.3804 0.7607 4.9295 C 0 0 0 0 0 0 4.5335 1.7544 4.3965 C 0 0 0 0 0 0 3.3426 4.8990 -0.4931 S 0 0 0 0 0 0 3.2748 6.3632 -0.5596 O 0 0 0 0 0 0 4.5722 4.2184 -0.0658 O 0 0 0 0 0 0 2.7879 4.2181 -2.0860 C 0 0 0 0 0 0 -2.8787 3.5288 0.3247 Cl 0 0 0 0 0 0 2.8509 -0.2088 -0.3167 H 0 0 0 0 0 0 4.1998 0.3684 0.6517 H 0 0 0 0 0 0 2.6401 0.1114 1.4226 H 0 0 0 0 0 0 0.6155 0.1871 -0.1204 H 0 0 0 0 0 0 -1.7245 0.9416 -0.0651 H 0 0 0 0 0 0 -0.4455 4.9832 0.6408 H 0 0 0 0 0 0 2.8816 5.8965 1.9611 H 0 0 0 0 0 0 1.3223 5.2749 2.4028 H 0 0 0 0 0 0 4.2869 3.5790 1.5738 H 0 0 0 0 0 0 6.2578 2.4344 1.5207 H 0 0 0 0 0 0 7.7449 0.7001 2.4523 H 0 0 0 0 0 0 8.2866 -0.9185 4.2328 H 0 0 0 0 0 0 7.7264 -1.9894 6.4001 H 0 0 0 0 0 0 5.6740 -1.3121 7.6345 H 0 0 0 0 0 0 4.1803 0.4372 6.7033 H 0 0 0 0 0 0 3.6457 2.0215 4.9481 H 0 0 0 0 0 0 1.7919 4.5935 -2.3076 H 0 0 0 0 0 0 3.4844 4.5491 -2.8532 H 0 0 0 0 0 0 2.7938 3.1321 -2.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00824139 > -66.9064 > 0.000146778 > 1 > ZINC00824139-490 $$$$ ZINC00825380 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.4233 1.4047 1.5702 C 0 0 0 0 0 0 2.4830 0.6586 0.6021 C 0 0 0 0 0 0 1.9632 -0.6242 1.2956 C 0 0 0 0 0 0 3.2754 0.2591 -0.6592 C 0 0 0 0 0 0 1.3432 1.6211 0.1841 C 0 0 0 0 0 0 1.6325 2.6717 -0.3846 O 0 0 0 0 0 0 0.0837 1.2398 0.4622 N 0 0 0 0 0 0 -1.1516 1.8962 0.2067 C 0 0 0 0 0 0 -1.2654 3.2633 -0.1430 C 0 0 0 0 0 0 -2.5309 3.8402 -0.3670 C 0 0 0 0 0 0 -3.7073 3.0679 -0.2293 C 0 0 0 0 0 0 -3.5914 1.7043 0.1147 C 0 0 0 0 0 0 -2.3266 1.1265 0.3379 C 0 0 0 0 0 0 -5.0644 3.6606 -0.4811 C 0 0 0 0 0 0 -6.0096 2.9722 -0.8679 O 0 0 0 0 0 0 -5.2069 4.9561 -0.1945 N 0 0 0 0 0 0 -6.4525 5.5706 -0.3681 N 0 0 0 0 0 0 -6.6055 6.8578 -0.0518 C 0 0 0 0 0 0 -5.6699 7.5445 0.3586 O 0 0 0 0 0 0 -7.9663 7.4459 -0.2967 C 0 0 0 0 0 0 -9.1394 6.6644 -0.1627 C 0 0 0 0 0 0 -10.4072 7.2407 -0.3805 C 0 0 0 0 0 0 -10.5159 8.6014 -0.7238 C 0 0 0 0 0 0 -9.3558 9.3889 -0.8445 C 0 0 0 0 0 0 -8.0875 8.8145 -0.6269 C 0 0 0 0 0 0 -12.0685 9.3032 -0.9893 Cl 0 0 0 0 0 0 2.8980 1.7205 2.4726 H 0 0 0 0 0 0 4.2600 0.7775 1.8782 H 0 0 0 0 0 0 3.8431 2.3011 1.1102 H 0 0 0 0 0 0 1.3146 -1.2074 0.6401 H 0 0 0 0 0 0 2.7919 -1.2745 1.5781 H 0 0 0 0 0 0 1.4138 -0.3984 2.2108 H 0 0 0 0 0 0 3.6945 1.1322 -1.1628 H 0 0 0 0 0 0 4.1064 -0.4035 -0.4165 H 0 0 0 0 0 0 2.6419 -0.2570 -1.3817 H 0 0 0 0 0 0 0.0183 0.3282 0.8834 H 0 0 0 0 0 0 -0.3959 3.8949 -0.2460 H 0 0 0 0 0 0 -2.5796 4.8809 -0.6526 H 0 0 0 0 0 0 -4.4806 1.0960 0.2075 H 0 0 0 0 0 0 -2.2712 0.0806 0.6024 H 0 0 0 0 0 0 -4.5127 5.5952 0.1716 H 0 0 0 0 0 0 -7.1401 4.9336 -0.7495 H 0 0 0 0 0 0 -9.0826 5.6223 0.1168 H 0 0 0 0 0 0 -11.3007 6.6417 -0.2794 H 0 0 0 0 0 0 -9.4403 10.4351 -1.1005 H 0 0 0 0 0 0 -7.2015 9.4286 -0.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00825380 > -10.382 > 3.65484e-05 > 1 > ZINC00825380-491 $$$$ ZINC00825606 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.0534 6.2361 -0.2432 C 0 0 0 0 0 0 2.4806 5.6978 -0.2305 C 0 0 0 0 0 0 3.5358 6.5327 -0.2850 C 0 0 0 0 0 0 2.7437 4.2577 -0.1591 C 0 0 0 0 0 0 3.8667 3.7547 -0.1593 O 0 0 0 0 0 0 1.6091 3.5378 -0.1114 N 0 0 0 0 0 0 1.4310 2.1300 -0.0370 C 0 0 0 0 0 0 0.1808 1.6119 -0.4349 C 0 0 0 0 0 0 -0.0728 0.2281 -0.3718 C 0 0 0 0 0 0 0.9192 -0.6634 0.0889 C 0 0 0 0 0 0 2.1612 -0.1421 0.5199 C 0 0 0 0 0 0 2.4161 1.2417 0.4566 C 0 0 0 0 0 0 0.6269 -2.1360 0.1561 C 0 0 0 0 0 0 -0.5173 -2.5284 0.3767 O 0 0 0 0 0 0 1.6788 -2.9170 -0.1398 N 0 0 0 0 0 0 1.7887 -4.3290 -0.1367 C 0 0 0 0 0 0 0.8685 -5.1417 0.3988 N 0 0 0 0 0 0 1.2667 -6.4651 0.2560 C 0 0 0 0 0 0 0.5604 -7.6084 0.6798 C 0 0 0 0 0 0 1.0753 -8.9042 0.4790 C 0 0 0 0 0 0 2.3277 -9.0873 -0.1583 C 0 0 0 0 0 0 3.0463 -7.9553 -0.5865 C 0 0 0 0 0 0 2.5243 -6.6648 -0.3829 C 0 0 0 0 0 0 3.2208 -5.1059 -0.8189 S 0 0 0 0 0 0 2.9074 -10.3126 -0.3955 O 0 0 0 0 0 0 2.2095 -11.4781 0.0198 C 0 0 0 0 0 0 0.5204 5.9477 0.6639 H 0 0 0 0 0 0 1.0471 7.3256 -0.2921 H 0 0 0 0 0 0 0.5056 5.8675 -1.1114 H 0 0 0 0 0 0 4.5537 6.1653 -0.2770 H 0 0 0 0 0 0 3.4036 7.6026 -0.3388 H 0 0 0 0 0 0 0.7707 4.0889 -0.1914 H 0 0 0 0 0 0 -0.5968 2.2685 -0.7973 H 0 0 0 0 0 0 -1.0360 -0.1553 -0.6800 H 0 0 0 0 0 0 2.9262 -0.7913 0.9203 H 0 0 0 0 0 0 3.3718 1.6031 0.8069 H 0 0 0 0 0 0 2.5055 -2.4163 -0.4191 H 0 0 0 0 0 0 -0.3934 -7.4711 1.1650 H 0 0 0 0 0 0 0.4895 -9.7428 0.8238 H 0 0 0 0 0 0 4.0013 -8.0821 -1.0729 H 0 0 0 0 0 0 2.7958 -12.3596 -0.2395 H 0 0 0 0 0 0 2.0589 -11.4894 1.1001 H 0 0 0 0 0 0 1.2448 -11.5655 -0.4818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00825606 > -4.77259 > 8.05977e-05 > 1 > ZINC00825606-492 $$$$ ZINC00826740 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3027 1.2243 -0.3538 C 0 0 0 0 0 0 -0.0045 -0.0022 -0.9760 C 0 0 0 0 0 0 1.3226 -0.4722 -1.0094 C 0 0 0 0 0 0 2.3636 0.2741 -0.4152 C 0 0 0 0 0 0 2.0572 1.5131 0.1993 C 0 0 0 0 0 0 0.7293 1.9813 0.2312 C 0 0 0 0 0 0 3.6778 -0.2599 -0.5044 N 0 0 0 0 0 0 4.7771 0.0570 0.2027 C 0 0 0 0 0 0 4.8254 0.8822 1.1109 O 0 0 0 0 0 0 5.9928 -0.7384 -0.1670 C 0 0 0 0 0 0 5.9158 -2.1499 -0.1526 C 0 0 0 0 0 0 7.0528 -2.9258 -0.4428 C 0 0 0 0 0 0 8.2761 -2.3114 -0.7647 C 0 0 0 0 0 0 8.3581 -0.9054 -0.7876 C 0 0 0 0 0 0 7.2282 -0.1150 -0.4878 C 0 0 0 0 0 0 7.4222 1.7799 -0.5793 Br 0 0 0 0 0 0 6.9334 -4.7108 -0.3804 S 0 0 0 0 0 0 5.5290 -5.0953 -0.5817 O 0 0 0 0 0 0 8.0070 -5.2727 -1.2102 O 0 0 0 0 0 0 7.3397 -5.0565 1.2515 N 0 0 2 0 0 0 6.4498 -4.6655 2.3463 C 0 0 0 0 0 0 7.0287 -3.4567 3.1079 C 0 0 0 0 0 0 6.1283 -3.0690 4.2913 C 0 0 0 0 0 0 5.9038 -4.2616 5.2357 C 0 0 0 0 0 0 5.3375 -5.4739 4.4778 C 0 0 0 0 0 0 6.2330 -5.8613 3.2897 C 0 0 0 0 0 0 -1.3207 1.5862 -0.3279 H 0 0 0 0 0 0 -0.7952 -0.5831 -1.4285 H 0 0 0 0 0 0 1.5281 -1.4167 -1.4920 H 0 0 0 0 0 0 2.8232 2.1289 0.6468 H 0 0 0 0 0 0 0.5052 2.9265 0.7043 H 0 0 0 0 0 0 3.8010 -1.0003 -1.1752 H 0 0 0 0 0 0 4.9952 -2.6522 0.1098 H 0 0 0 0 0 0 9.1397 -2.9195 -0.9936 H 0 0 0 0 0 0 9.2924 -0.4244 -1.0395 H 0 0 0 0 0 0 8.3348 -4.9416 1.4312 H 0 0 0 0 0 0 5.4797 -4.3904 1.9279 H 0 0 0 0 0 0 8.0266 -3.6920 3.4808 H 0 0 0 0 0 0 7.1411 -2.5979 2.4460 H 0 0 0 0 0 0 5.1677 -2.7103 3.9184 H 0 0 0 0 0 0 6.5727 -2.2380 4.8405 H 0 0 0 0 0 0 5.2254 -3.9762 6.0409 H 0 0 0 0 0 0 6.8466 -4.5352 5.7118 H 0 0 0 0 0 0 4.3338 -5.2442 4.1172 H 0 0 0 0 0 0 5.2329 -6.3219 5.1555 H 0 0 0 0 0 0 5.7799 -6.6900 2.7430 H 0 0 0 0 0 0 7.1919 -6.2254 3.6615 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00826740 > 1.93424 > 9.13732e-05 > 1 > 20_S_17_21_36 > 20_S_17_21_36 > ZINC00826740-493 $$$$ ZINC00826825 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2630 4.1987 -1.0310 C 0 0 0 0 0 0 -2.6075 3.4805 0.0551 N 0 0 0 0 0 0 -3.4008 3.3083 1.2684 C 0 0 0 0 0 0 -2.9769 4.2873 2.3751 C 0 0 0 0 0 0 -3.4885 5.5764 2.0961 O 0 0 0 0 0 0 -1.3367 3.0336 -0.0445 C 0 0 0 0 0 0 -1.1207 1.6464 -0.0352 C 0 0 0 0 0 0 0.1780 1.1324 -0.1574 C 0 0 0 0 0 0 1.3026 1.9770 -0.2888 C 0 0 0 0 0 0 1.0763 3.3743 -0.2819 C 0 0 0 0 0 0 -0.2348 3.9227 -0.1554 C 0 0 0 0 0 0 -0.3595 5.3300 -0.1241 C 0 0 0 0 0 0 0.7597 6.1654 -0.2377 C 0 0 0 0 0 0 2.0336 5.5978 -0.3798 C 0 0 0 0 0 0 2.2239 4.1972 -0.4024 C 0 0 0 0 0 0 3.6057 3.6090 -0.5473 C 0 0 0 0 0 0 4.5707 4.3773 -0.6256 O 0 0 0 0 0 0 3.7370 2.2578 -0.5447 N 0 0 0 0 0 0 2.6906 1.4014 -0.4243 C 0 0 0 0 0 0 2.8274 0.1738 -0.3847 O 0 0 0 0 0 0 5.0301 1.7081 -0.7838 C 0 0 0 0 0 0 5.9003 1.4127 0.2898 C 0 0 0 0 0 0 7.1737 0.8702 0.0323 C 0 0 0 0 0 0 7.5798 0.6223 -1.2930 C 0 0 0 0 0 0 6.7147 0.9157 -2.3654 C 0 0 0 0 0 0 5.4395 1.4587 -2.1121 C 0 0 0 0 0 0 4.5951 1.7459 -3.1453 O 0 0 0 0 0 0 8.2368 0.5090 1.3409 Cl 0 0 0 0 0 0 -4.1184 3.6325 -1.4006 H 0 0 0 0 0 0 -3.6210 5.1702 -0.6871 H 0 0 0 0 0 0 -2.5832 4.3642 -1.8680 H 0 0 0 0 0 0 -4.4657 3.4149 1.0550 H 0 0 0 0 0 0 -3.2676 2.2870 1.6273 H 0 0 0 0 0 0 -3.3842 3.9588 3.3320 H 0 0 0 0 0 0 -1.8918 4.3200 2.4839 H 0 0 0 0 0 0 -3.1354 6.1849 2.7266 H 0 0 0 0 0 0 -1.9572 0.9678 0.0466 H 0 0 0 0 0 0 0.3123 0.0595 -0.1580 H 0 0 0 0 0 0 -1.3342 5.7801 -0.0025 H 0 0 0 0 0 0 0.6398 7.2391 -0.2154 H 0 0 0 0 0 0 2.8883 6.2547 -0.4695 H 0 0 0 0 0 0 5.5993 1.5990 1.3101 H 0 0 0 0 0 0 8.5577 0.2061 -1.4845 H 0 0 0 0 0 0 7.0418 0.7196 -3.3755 H 0 0 0 0 0 0 4.9573 1.5475 -3.9956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC00826825 > 33.3158 > 6.72677e-05 > 1 > ZINC00826825-494 $$$$ ZINC00827961 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.4357 -0.1236 -0.0248 C 0 0 0 0 0 0 5.1850 1.3177 0.0150 N 0 0 0 0 0 0 3.8476 1.7964 0.0017 C 0 0 0 0 0 0 3.6357 3.1314 0.0379 C 0 0 0 0 0 0 4.7318 4.0979 0.1022 C 0 0 0 0 0 0 4.5566 5.3121 0.1576 O 0 0 0 0 0 0 5.9501 3.5254 0.1044 N 0 0 0 0 0 0 6.7403 4.1468 0.1448 H 0 0 0 0 0 0 6.2349 2.1972 0.0637 C 0 0 0 0 0 0 7.4069 1.8274 0.0735 O 0 0 0 0 0 0 2.2584 3.3339 0.0100 N 0 0 0 0 0 0 1.7289 2.0855 -0.0204 C 0 0 0 0 0 0 2.6423 1.1071 -0.0335 N 0 0 0 0 0 0 -0.0113 1.8021 -0.0245 S 0 0 0 0 0 0 -0.0222 -0.0160 -0.0458 C 0 0 0 0 0 0 -1.4488 -0.5898 -0.0345 C 0 0 1 0 0 0 -1.9938 -0.2036 -0.8977 H 0 0 0 0 0 0 -1.4483 -2.1273 -0.0979 C 0 0 0 0 0 0 -3.1098 -2.7713 -0.1726 Cl 0 0 0 0 0 0 -2.1243 -0.1573 1.1338 O 0 0 0 0 0 0 1.5419 4.6026 0.0246 C 0 0 0 0 0 0 1.3373 5.1209 1.4546 C 0 0 0 0 0 0 0.6197 6.4548 1.4699 C 0 0 0 0 0 0 1.3538 7.6509 1.3288 C 0 0 0 0 0 0 0.6888 8.8924 1.3351 C 0 0 0 0 0 0 -0.7112 8.9414 1.4809 C 0 0 0 0 0 0 -1.4465 7.7481 1.6190 C 0 0 0 0 0 0 -0.7827 6.5058 1.6128 C 0 0 0 0 0 0 6.0342 -0.3817 -0.8995 H 0 0 0 0 0 0 5.9838 -0.4387 0.8641 H 0 0 0 0 0 0 4.5160 -0.7068 -0.0704 H 0 0 0 0 0 0 0.5031 -0.3504 -0.9416 H 0 0 0 0 0 0 0.5439 -0.3852 0.8104 H 0 0 0 0 0 0 -0.9287 -2.4787 -0.9900 H 0 0 0 0 0 0 -0.9580 -2.5726 0.7678 H 0 0 0 0 0 0 -1.6132 -0.3722 1.8976 H 0 0 0 0 0 0 2.0933 5.3298 -0.5715 H 0 0 0 0 0 0 0.5801 4.4839 -0.4751 H 0 0 0 0 0 0 0.7668 4.3979 2.0395 H 0 0 0 0 0 0 2.2987 5.2335 1.9575 H 0 0 0 0 0 0 2.4283 7.6192 1.2118 H 0 0 0 0 0 0 1.2533 9.8072 1.2268 H 0 0 0 0 0 0 -1.2211 9.8938 1.4854 H 0 0 0 0 0 0 -2.5207 7.7851 1.7288 H 0 0 0 0 0 0 -1.3551 5.5947 1.7157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00827961 > 16_S_20_18_15_17 > -33.3271 > 8.97782e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00827961-495 $$$$ ZINC00827961 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.9591 -0.3298 0.5140 C 0 0 0 0 0 0 4.8267 1.1300 0.4658 N 0 0 0 0 0 0 3.5516 1.7375 0.3317 C 0 0 0 0 0 0 3.4174 3.0790 0.2864 C 0 0 0 0 0 0 4.6294 3.9458 0.3874 C 0 0 0 0 0 0 4.5660 5.1694 0.3705 O 0 0 0 0 0 0 5.7813 3.2603 0.5060 N 0 0 0 0 0 0 6.6236 3.8106 0.5749 H 0 0 0 0 0 0 5.9439 1.9151 0.5498 C 0 0 0 0 0 0 7.0653 1.4384 0.6630 O 0 0 0 0 0 0 2.0827 3.3761 0.1640 N 0 0 0 0 0 0 1.4111 2.2035 0.1455 C 0 0 0 0 0 0 -0.3357 1.9852 0.0469 S 0 0 0 0 0 0 -0.6666 0.3763 -0.7435 C 0 0 0 0 0 0 -0.4473 -0.8352 0.1869 C 0 0 1 0 0 0 -0.9423 -0.6501 1.1430 H 0 0 0 0 0 0 -1.0195 -2.1335 -0.4043 C 0 0 0 0 0 0 -0.6276 -3.5065 0.6651 Cl 0 0 0 0 0 0 0.9365 -1.0576 0.4303 O 0 0 0 0 0 0 1.4398 4.6980 0.0730 C 0 0 0 0 0 0 1.1634 5.3032 1.4566 C 0 0 0 0 0 0 0.5319 6.6742 1.3447 C 0 0 0 0 0 0 1.3469 7.8150 1.1864 C 0 0 0 0 0 0 0.7614 9.0910 1.0745 C 0 0 0 0 0 0 -0.6391 9.2304 1.1194 C 0 0 0 0 0 0 -1.4548 8.0933 1.2756 C 0 0 0 0 0 0 -0.8712 6.8164 1.3875 C 0 0 0 0 0 0 5.6121 -0.6825 -0.2872 H 0 0 0 0 0 0 5.4042 -0.6420 1.4609 H 0 0 0 0 0 0 4.0070 -0.8495 0.4110 H 0 0 0 0 0 0 -1.7120 0.3984 -1.0558 H 0 0 0 0 0 0 -0.0783 0.2866 -1.6577 H 0 0 0 0 0 0 -2.1064 -2.0864 -0.4987 H 0 0 0 0 0 0 -0.6112 -2.3538 -1.3923 H 0 0 0 0 0 0 0.9768 -1.9238 0.8369 H 0 0 0 0 0 0 2.0871 5.3567 -0.5080 H 0 0 0 0 0 0 0.5138 4.6099 -0.4975 H 0 0 0 0 0 0 0.5046 4.6531 2.0341 H 0 0 0 0 0 0 2.0886 5.3930 2.0275 H 0 0 0 0 0 0 2.4229 7.7193 1.1489 H 0 0 0 0 0 0 1.3860 9.9649 0.9549 H 0 0 0 0 0 0 -1.0876 10.2101 1.0349 H 0 0 0 0 0 0 -2.5294 8.2029 1.3105 H 0 0 0 0 0 0 -1.5082 5.9518 1.5063 H 0 0 0 0 0 0 2.2973 1.2036 0.2450 N 0 3 0 0 0 0 1.9988 0.2203 0.2935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00827961 > 15_S_19_17_14_16 > -34.8947 > 9.75716e-05 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC00827961-496 $$$$ ZINC00827962 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.8785 -1.2475 -4.2931 C 0 0 0 0 0 0 5.0585 -0.6048 -5.3209 N 0 0 0 0 0 0 3.9031 0.1276 -4.9380 C 0 0 0 0 0 0 3.1573 0.7136 -5.9017 C 0 0 0 0 0 0 3.5037 0.6308 -7.3205 C 0 0 0 0 0 0 2.8500 1.1750 -8.2061 O 0 0 0 0 0 0 4.6138 -0.0924 -7.5585 N 0 0 0 0 0 0 4.8951 -0.1835 -8.5201 H 0 0 0 0 0 0 5.4043 -0.7115 -6.6427 C 0 0 0 0 0 0 6.3923 -1.3383 -7.0189 O 0 0 0 0 0 0 2.0940 1.3546 -5.2713 N 0 0 0 0 0 0 2.2894 1.1232 -3.9491 C 0 0 0 0 0 0 3.3681 0.3775 -3.6809 N 0 0 0 0 0 0 1.2138 1.7714 -2.7115 S 0 0 0 0 0 0 2.0220 1.1010 -1.2269 C 0 0 0 0 0 0 1.2929 1.5026 0.0661 C 0 0 2 0 0 0 1.2628 2.5915 0.1335 H 0 0 0 0 0 0 1.9986 0.9495 1.3166 C 0 0 0 0 0 0 1.1996 1.5096 2.8096 Cl 0 0 0 0 0 0 -0.0437 1.0342 0.0231 O 0 0 0 0 0 0 1.0170 2.1162 -5.8906 C 0 0 0 0 0 0 1.4254 3.5744 -6.1403 C 0 0 0 0 0 0 0.3196 4.3579 -6.8170 C 0 0 0 0 0 0 0.2035 4.3413 -8.2226 C 0 0 0 0 0 0 -0.8280 5.0625 -8.8545 C 0 0 0 0 0 0 -1.7468 5.8005 -8.0833 C 0 0 0 0 0 0 -1.6347 5.8160 -6.6794 C 0 0 0 0 0 0 -0.6035 5.0952 -6.0462 C 0 0 0 0 0 0 5.9239 -2.3243 -4.4611 H 0 0 0 0 0 0 6.8972 -0.8584 -4.3212 H 0 0 0 0 0 0 5.4908 -1.0861 -3.2874 H 0 0 0 0 0 0 3.0486 1.4690 -1.1995 H 0 0 0 0 0 0 2.0766 0.0150 -1.3130 H 0 0 0 0 0 0 2.0073 -0.1403 1.3332 H 0 0 0 0 0 0 3.0336 1.2900 1.3611 H 0 0 0 0 0 0 -0.0549 0.1188 -0.2075 H 0 0 0 0 0 0 0.7314 1.6330 -6.8250 H 0 0 0 0 0 0 0.1304 2.0755 -5.2572 H 0 0 0 0 0 0 1.6867 4.0593 -5.1987 H 0 0 0 0 0 0 2.3182 3.6156 -6.7657 H 0 0 0 0 0 0 0.9031 3.7725 -8.8196 H 0 0 0 0 0 0 -0.9148 5.0482 -9.9313 H 0 0 0 0 0 0 -2.5383 6.3533 -8.5683 H 0 0 0 0 0 0 -2.3408 6.3802 -6.0874 H 0 0 0 0 0 0 -0.5271 5.1094 -4.9681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00827962 > 16_R_20_18_15_17 > -33.2899 > 6.91125e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00827962-497 $$$$ ZINC00827962 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.1910 -1.6075 -3.9138 C 0 0 0 0 0 0 4.5103 -0.9174 -5.0143 N 0 0 0 0 0 0 3.4416 -0.0206 -4.7562 C 0 0 0 0 0 0 2.8047 0.6159 -5.7605 C 0 0 0 0 0 0 3.2392 0.3885 -7.1713 C 0 0 0 0 0 0 2.7138 0.9576 -8.1209 O 0 0 0 0 0 0 4.2559 -0.4844 -7.2945 N 0 0 0 0 0 0 4.5750 -0.6689 -8.2332 H 0 0 0 0 0 0 4.9061 -1.1437 -6.3042 C 0 0 0 0 0 0 5.8185 -1.9118 -6.5780 O 0 0 0 0 0 0 1.8162 1.3991 -5.2181 N 0 0 0 0 0 0 1.8729 1.2441 -3.8767 C 0 0 0 0 0 0 0.8461 2.0271 -2.6761 S 0 0 0 0 0 0 1.7833 2.1606 -1.1184 C 0 0 0 0 0 0 1.8982 0.8326 -0.3406 C 0 0 2 0 0 0 0.9143 0.3613 -0.2837 H 0 0 0 0 0 0 2.4125 1.0407 1.0928 C 0 0 0 0 0 0 2.6329 -0.5401 1.8895 Cl 0 0 0 0 0 0 2.7939 -0.0669 -0.9825 O 0 0 0 0 0 0 0.8486 2.2678 -5.9096 C 0 0 0 0 0 0 1.4187 3.6672 -6.1801 C 0 0 0 0 0 0 0.4248 4.5368 -6.9197 C 0 0 0 0 0 0 0.3561 4.4878 -8.3280 C 0 0 0 0 0 0 -0.5730 5.2903 -9.0181 C 0 0 0 0 0 0 -1.4363 6.1426 -8.3032 C 0 0 0 0 0 0 -1.3713 6.1920 -6.8974 C 0 0 0 0 0 0 -0.4429 5.3901 -6.2055 C 0 0 0 0 0 0 6.2599 -1.3843 -3.9234 H 0 0 0 0 0 0 4.8086 -1.3289 -2.9322 H 0 0 0 0 0 0 5.0811 -2.6892 -4.0150 H 0 0 0 0 0 0 1.2499 2.8865 -0.5024 H 0 0 0 0 0 0 2.7657 2.5922 -1.3145 H 0 0 0 0 0 0 3.3709 1.5624 1.1174 H 0 0 0 0 0 0 1.7060 1.6185 1.6925 H 0 0 0 0 0 0 2.9497 -0.7581 -0.3382 H 0 0 0 0 0 0 0.5611 1.7867 -6.8457 H 0 0 0 0 0 0 -0.0645 2.3346 -5.3159 H 0 0 0 0 0 0 1.6926 4.1566 -5.2444 H 0 0 0 0 0 0 2.3313 3.6008 -6.7742 H 0 0 0 0 0 0 1.0123 3.8354 -8.8868 H 0 0 0 0 0 0 -0.6245 5.2535 -10.0969 H 0 0 0 0 0 0 -2.1484 6.7589 -8.8335 H 0 0 0 0 0 0 -2.0350 6.8469 -6.3510 H 0 0 0 0 0 0 -0.4041 5.4361 -5.1268 H 0 0 0 0 0 0 2.8534 0.3775 -3.5894 N 0 3 0 0 0 0 3.0451 0.0794 -2.6236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00827962 > 15_R_19_17_14_16 > -34.8371 > 0.000140946 > 1 > 15_R_19_17_14_16 > 15_R_19_17_14_16 > ZINC00827962-498 $$$$ ZINC00829852 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -11.1623 6.5512 -0.4338 C 0 0 0 0 0 0 -10.1353 5.6539 -0.9652 N 0 0 0 0 0 0 -9.1274 5.1526 -0.0975 C 0 0 0 0 0 0 -8.1891 4.3178 -0.6131 C 0 0 0 0 0 0 -8.1640 3.9391 -2.0239 C 0 0 0 0 0 0 -7.3029 3.2024 -2.5039 O 0 0 0 0 0 0 -9.1688 4.4758 -2.7403 N 0 0 0 0 0 0 -9.2005 4.2482 -3.7196 H 0 0 0 0 0 0 -10.1461 5.3072 -2.2913 C 0 0 0 0 0 0 -10.9999 5.7152 -3.0756 O 0 0 0 0 0 0 -7.3202 3.9709 0.4193 N 0 0 0 0 0 0 -7.8138 4.6525 1.4714 C 0 0 0 0 0 0 -8.9107 5.3796 1.2592 N 0 0 0 0 0 0 -7.0085 4.5813 3.1948 Br 0 0 0 0 0 0 -6.1496 3.1030 0.3888 C 0 0 0 0 0 0 -4.8486 3.8690 0.0765 C 0 0 1 0 0 0 -4.6408 4.5588 0.8966 H 0 0 0 0 0 0 -3.6557 2.9135 -0.1004 C 0 0 0 0 0 0 -2.4547 3.6492 0.0744 O 0 0 0 0 0 0 -1.2462 2.9936 -0.0544 C 0 0 0 0 0 0 -1.1352 1.6020 -0.3051 C 0 0 0 0 0 0 0.1276 0.9910 -0.4212 C 0 0 0 0 0 0 1.2989 1.7571 -0.2887 C 0 0 0 0 0 0 1.2099 3.1402 -0.0400 C 0 0 0 0 0 0 -0.0615 3.7599 0.0768 C 0 0 0 0 0 0 -0.1290 5.1499 0.3241 C 0 0 0 0 0 0 1.0485 5.9114 0.4550 C 0 0 0 0 0 0 2.3061 5.2903 0.3395 C 0 0 0 0 0 0 2.3867 3.9068 0.0921 C 0 0 0 0 0 0 -5.0244 4.6224 -1.1110 O 0 0 0 0 0 0 -11.1142 7.5202 -0.9324 H 0 0 0 0 0 0 -12.1567 6.1348 -0.5997 H 0 0 0 0 0 0 -11.0526 6.7250 0.6367 H 0 0 0 0 0 0 -6.3164 2.3082 -0.3378 H 0 0 0 0 0 0 -6.0619 2.6015 1.3535 H 0 0 0 0 0 0 -3.6905 2.4244 -1.0755 H 0 0 0 0 0 0 -3.6985 2.1386 0.6669 H 0 0 0 0 0 0 -2.0054 0.9741 -0.4125 H 0 0 0 0 0 0 0.1981 -0.0698 -0.6123 H 0 0 0 0 0 0 2.2637 1.2792 -0.3791 H 0 0 0 0 0 0 -1.0868 5.6420 0.4128 H 0 0 0 0 0 0 0.9843 6.9733 0.6432 H 0 0 0 0 0 0 3.2089 5.8752 0.4397 H 0 0 0 0 0 0 3.3560 3.4383 0.0039 H 0 0 0 0 0 0 -5.1893 4.0294 -1.8330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00829852 > 16_S_30_18_15_17 > -20.4534 > 9.83063e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC00829852-499 $$$$ ZINC00829852 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.8815 6.6867 -0.8057 C 0 0 0 0 0 0 -9.9187 5.6385 -1.1609 N 0 0 0 0 0 0 -9.0486 5.0865 -0.1838 C 0 0 0 0 0 0 -8.1653 4.1147 -0.5078 C 0 0 0 0 0 0 -8.0884 3.6229 -1.9168 C 0 0 0 0 0 0 -7.3282 2.7268 -2.2664 O 0 0 0 0 0 0 -8.9433 4.2371 -2.7543 N 0 0 0 0 0 0 -8.9135 3.9390 -3.7171 H 0 0 0 0 0 0 -9.8400 5.2086 -2.4581 C 0 0 0 0 0 0 -10.5517 5.6724 -3.3391 O 0 0 0 0 0 0 -7.4234 3.8144 0.6071 N 0 0 0 0 0 0 -7.8778 4.6050 1.5937 C 0 0 0 0 0 0 -7.2002 4.6690 3.3685 Br 0 0 0 0 0 0 -6.2597 2.9205 0.7413 C 0 0 0 0 0 0 -4.9297 3.6890 0.5784 C 0 0 1 0 0 0 -4.6724 4.1704 1.5240 H 0 0 0 0 0 0 -3.7705 2.7856 0.1389 C 0 0 0 0 0 0 -2.5870 3.5601 0.2578 O 0 0 0 0 0 0 -1.3811 2.9871 -0.0957 C 0 0 0 0 0 0 -1.2608 1.6593 -0.5802 C 0 0 0 0 0 0 -0.0030 1.1330 -0.9289 C 0 0 0 0 0 0 1.1539 1.9210 -0.8003 C 0 0 0 0 0 0 1.0556 3.2407 -0.3197 C 0 0 0 0 0 0 -0.2105 3.7754 0.0342 C 0 0 0 0 0 0 -0.2853 5.1020 0.5177 C 0 0 0 0 0 0 0.8793 5.8840 0.6452 C 0 0 0 0 0 0 2.1309 5.3474 0.2906 C 0 0 0 0 0 0 2.2190 4.0277 -0.1908 C 0 0 0 0 0 0 -5.0878 4.6968 -0.4069 O 0 0 0 0 0 0 -10.6223 7.6248 -1.3009 H 0 0 0 0 0 0 -11.8878 6.4131 -1.1307 H 0 0 0 0 0 0 -10.9310 6.8786 0.2653 H 0 0 0 0 0 0 -6.3437 2.1364 -0.0114 H 0 0 0 0 0 0 -6.3012 2.4156 1.7081 H 0 0 0 0 0 0 -3.9209 2.4330 -0.8835 H 0 0 0 0 0 0 -3.7070 1.9171 0.7970 H 0 0 0 0 0 0 -2.1180 1.0150 -0.6969 H 0 0 0 0 0 0 0.0766 0.1202 -1.2970 H 0 0 0 0 0 0 2.1152 1.5078 -1.0708 H 0 0 0 0 0 0 -1.2355 5.5301 0.7979 H 0 0 0 0 0 0 0.8137 6.8964 1.0169 H 0 0 0 0 0 0 3.0248 5.9467 0.3889 H 0 0 0 0 0 0 3.1845 3.6235 -0.4593 H 0 0 0 0 0 0 -4.2078 4.9795 -0.6365 H 0 0 0 0 0 0 -8.8723 5.3860 1.1428 N 0 3 0 0 0 0 -9.3528 6.0821 1.6978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00829852 > 15_S_29_17_14_16 > -18.6013 > 0.000132922 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC00829852-500 $$$$ ZINC00830257 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.7227 0.7839 -2.3463 C 0 0 0 0 0 0 4.3749 0.4520 -1.6904 C 0 0 0 0 0 0 4.5735 0.0040 -0.2332 C 0 0 0 0 0 0 3.4103 1.6456 -1.7913 C 0 0 0 0 0 0 2.1181 1.2594 -1.3520 O 0 0 0 0 0 0 1.1413 2.1685 -1.3294 C 0 0 0 0 0 0 1.2753 3.3428 -1.6679 O 0 0 0 0 0 0 -0.0013 1.5452 -0.8580 N 0 0 0 0 0 0 -1.2869 2.1027 -0.6354 C 0 0 0 0 0 0 -1.7054 3.3441 -1.1766 C 0 0 0 0 0 0 -3.0026 3.8297 -0.9189 C 0 0 0 0 0 0 -3.8855 3.0763 -0.1233 C 0 0 0 0 0 0 -3.4865 1.8363 0.4081 C 0 0 0 0 0 0 -2.1898 1.3503 0.1480 C 0 0 0 0 0 0 -5.5274 3.6979 0.2366 S 0 0 0 0 0 0 -5.7921 4.9126 -0.5479 O 0 0 0 0 0 0 -6.4745 2.5748 0.2629 O 0 0 0 0 0 0 -5.4181 4.2062 1.8808 N 0 0 0 0 0 0 -4.5016 4.9864 2.4799 C 0 0 0 0 0 0 -4.2880 4.8426 3.8674 C 0 0 0 0 0 0 -3.3308 5.6390 4.5259 C 0 0 0 0 0 0 -2.5859 6.5888 3.8030 C 0 0 0 0 0 0 -2.8022 6.7462 2.4219 C 0 0 0 0 0 0 -3.7592 5.9510 1.7624 C 0 0 0 0 0 0 -1.2926 7.6611 4.6937 Br 0 0 0 0 0 0 6.2168 1.6152 -1.8418 H 0 0 0 0 0 0 6.3979 -0.0719 -2.3166 H 0 0 0 0 0 0 5.5932 1.0614 -3.3930 H 0 0 0 0 0 0 3.9374 -0.3803 -2.2440 H 0 0 0 0 0 0 3.6282 -0.2910 0.2234 H 0 0 0 0 0 0 5.2451 -0.8528 -0.1718 H 0 0 0 0 0 0 4.9980 0.8043 0.3739 H 0 0 0 0 0 0 3.3462 1.9905 -2.8246 H 0 0 0 0 0 0 3.7755 2.4818 -1.1926 H 0 0 0 0 0 0 0.1436 0.5826 -0.6000 H 0 0 0 0 0 0 -1.0545 3.9403 -1.7983 H 0 0 0 0 0 0 -3.3237 4.7757 -1.3300 H 0 0 0 0 0 0 -4.1797 1.2676 1.0104 H 0 0 0 0 0 0 -1.8941 0.3969 0.5613 H 0 0 0 0 0 0 -6.0394 3.6905 2.4816 H 0 0 0 0 0 0 -4.8489 4.1181 4.4397 H 0 0 0 0 0 0 -3.1656 5.5240 5.5869 H 0 0 0 0 0 0 -2.2365 7.4820 1.8696 H 0 0 0 0 0 0 -3.9210 6.1046 0.7059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00830257 > -29.9419 > 7.19561e-05 > 1 > ZINC00830257-501 $$$$ ZINC00833654 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1697 2.6707 -4.9181 C 0 0 0 0 0 0 0.8737 3.7058 -4.4708 C 0 0 0 0 0 0 0.5936 5.0718 -5.1128 C 0 0 0 0 0 0 2.3131 3.2515 -4.7804 C 0 0 0 0 0 0 2.7550 1.9968 -4.0041 C 0 0 0 0 0 0 4.2304 1.6673 -4.2140 C 0 0 0 0 0 0 4.7612 1.7793 -5.3160 O 0 0 0 0 0 0 5.0106 1.1558 -2.9981 C 0 0 0 0 0 0 6.2746 1.9704 -2.6074 C 0 0 1 0 0 0 6.6145 1.6442 -1.6247 H 0 0 0 0 0 0 7.4396 1.7860 -3.5464 C 0 0 0 0 0 0 8.0673 0.6072 -3.9863 C 0 0 0 0 0 0 9.1611 0.7403 -4.8727 C 0 0 0 0 0 0 9.6013 2.0211 -5.2928 C 0 0 0 0 0 0 8.9534 3.1911 -4.8333 C 0 0 0 0 0 0 7.8678 3.0320 -3.9556 C 0 0 0 0 0 0 7.0286 4.0863 -3.3358 C 0 0 0 0 0 0 7.2365 5.2933 -3.4645 O 0 0 0 0 0 0 6.0974 3.4492 -2.5766 N 0 0 0 0 0 0 5.0271 4.0793 -1.8751 C 0 0 0 0 0 0 4.6671 3.5477 -0.6180 C 0 0 0 0 0 0 3.5691 4.0865 0.0663 C 0 0 0 0 0 0 2.8509 5.1335 -0.5324 C 0 0 0 0 0 0 1.7352 5.6882 0.1184 C 0 0 0 0 0 0 1.0397 6.7229 -0.5198 C 0 0 0 0 0 0 1.4945 7.1596 -1.7717 C 0 0 0 0 0 0 2.5673 6.6354 -2.3803 N 0 0 0 0 0 0 3.2469 5.6256 -1.8023 C 0 0 0 0 0 0 4.3149 5.0847 -2.4207 N 0 0 0 0 0 0 0.6293 8.4186 -2.5703 Cl 0 0 0 0 0 0 0.7441 3.8662 -3.0734 O 0 0 0 0 0 0 -1.1861 3.0146 -4.7243 H 0 0 0 0 0 0 -0.0914 2.4748 -5.9882 H 0 0 0 0 0 0 -0.0457 1.7191 -4.4011 H 0 0 0 0 0 0 1.3062 5.8256 -4.7742 H 0 0 0 0 0 0 0.6769 5.0180 -6.1988 H 0 0 0 0 0 0 -0.4066 5.4374 -4.8793 H 0 0 0 0 0 0 2.4165 3.0718 -5.8518 H 0 0 0 0 0 0 3.0025 4.0672 -4.5578 H 0 0 0 0 0 0 2.5782 2.1468 -2.9395 H 0 0 0 0 0 0 2.1637 1.1346 -4.3082 H 0 0 0 0 0 0 4.3259 1.1431 -2.1509 H 0 0 0 0 0 0 5.2817 0.1160 -3.1788 H 0 0 0 0 0 0 7.7269 -0.3662 -3.6654 H 0 0 0 0 0 0 9.6653 -0.1430 -5.2371 H 0 0 0 0 0 0 10.4363 2.1056 -5.9731 H 0 0 0 0 0 0 9.2715 4.1761 -5.1448 H 0 0 0 0 0 0 5.2288 2.7432 -0.1660 H 0 0 0 0 0 0 3.2824 3.6967 1.0321 H 0 0 0 0 0 0 1.4130 5.3266 1.0838 H 0 0 0 0 0 0 0.1719 7.1817 -0.0674 H 0 0 0 0 0 0 -0.1001 4.2517 -2.8938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 31 52 1 0 0 0 M END > ZINC00833654 > 9_S_19_11_8_10 > -59.7072 > 9.60966e-05 > 1 > 9_S_19_11_8_10 > 9_S_19_11_8_10 > ZINC00833654-502 $$$$ ZINC00835172 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.7670 3.2197 0.6778 C 0 0 0 0 0 0 -9.3558 2.6213 0.8350 C 0 0 0 0 0 0 -8.6177 2.4842 -0.5284 C 0 0 1 0 0 0 -8.2944 3.4833 -0.8251 H 0 0 0 0 0 0 -7.4088 1.5056 -0.5232 C 0 0 2 0 0 0 -7.5045 0.8214 -1.3699 H 0 0 0 0 0 0 -7.3597 0.5858 0.6866 C 0 0 0 0 0 0 -6.2533 -0.2731 0.8778 C 0 0 0 0 0 0 -6.2248 -1.1704 1.9649 C 0 0 0 0 0 0 -7.3113 -1.2181 2.8604 C 0 0 0 0 0 0 -8.4175 -0.3681 2.6696 C 0 0 0 0 0 0 -8.4425 0.5417 1.5950 C 0 0 0 0 0 0 -9.5407 1.3546 1.4641 O 0 0 0 0 0 0 -5.0813 -2.0487 2.1552 C 0 0 0 0 0 0 -4.1704 -2.7450 2.3060 N 0 0 0 0 0 0 -6.1469 2.2164 -0.7106 N 0 0 0 0 0 0 -5.7718 2.7708 -1.8681 C 0 0 0 0 0 0 -6.4956 2.7536 -2.8625 O 0 0 0 0 0 0 -4.4561 3.3774 -1.7816 C 0 0 0 0 0 0 -3.9233 3.9953 -2.8547 C 0 0 0 0 0 0 -2.6066 4.6535 -2.9234 C 0 0 0 0 0 0 -2.2229 5.2692 -4.1348 C 0 0 0 0 0 0 -0.9756 5.9135 -4.2516 C 0 0 0 0 0 0 -0.0964 5.9489 -3.1544 C 0 0 0 0 0 0 -0.4668 5.3394 -1.9419 C 0 0 0 0 0 0 -1.7146 4.6952 -1.8256 C 0 0 0 0 0 0 1.4308 6.7372 -3.2944 Cl 0 0 0 0 0 0 -9.4997 2.1022 -1.5663 O 0 0 0 0 0 0 -8.5545 3.5197 1.8019 C 0 0 0 0 0 0 -11.2469 3.3642 1.6456 H 0 0 0 0 0 0 -10.7359 4.1836 0.1700 H 0 0 0 0 0 0 -11.4144 2.5614 0.0974 H 0 0 0 0 0 0 -5.4310 -0.2613 0.1760 H 0 0 0 0 0 0 -7.3028 -1.9080 3.6926 H 0 0 0 0 0 0 -9.2524 -0.4060 3.3545 H 0 0 0 0 0 0 -5.5287 2.2703 0.0819 H 0 0 0 0 0 0 -3.9088 3.3300 -0.8540 H 0 0 0 0 0 0 -4.5020 4.0226 -3.7693 H 0 0 0 0 0 0 -2.8862 5.2515 -4.9877 H 0 0 0 0 0 0 -0.6921 6.3811 -5.1830 H 0 0 0 0 0 0 0.2097 5.3669 -1.1004 H 0 0 0 0 0 0 -1.9653 4.2378 -0.8818 H 0 0 0 0 0 0 -9.0218 2.1727 -2.3827 H 0 0 0 0 0 0 -7.5457 3.1449 1.9715 H 0 0 0 0 0 0 -8.4642 4.5344 1.4135 H 0 0 0 0 0 0 -9.0447 3.5821 2.7739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00835172 > 3_R_28_2_5_4 > 5_S_16_3_7_6 > -13.3933 > 9.28491e-05 > 1 > 3_R_28_2_5_4 > 5_S_16_3_7_6 > 3_R_28_2_5_4 > 5_S_16_3_7_6 > ZINC00835172-503 $$$$ ZINC00835193 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0422 8.2851 -0.7636 C 0 0 0 0 0 0 1.2914 8.8487 -0.2272 C 0 0 0 0 0 0 1.8094 7.9942 0.9653 C 0 0 1 0 0 0 0.9682 7.8360 1.6425 H 0 0 0 0 0 0 2.4482 6.6340 0.5635 C 0 0 2 0 0 0 3.3965 6.5186 1.0939 H 0 0 0 0 0 0 2.8248 6.5373 -0.9061 C 0 0 0 0 0 0 3.3342 5.3254 -1.4252 C 0 0 0 0 0 0 3.7356 5.2381 -2.7737 C 0 0 0 0 0 0 3.6375 6.3701 -3.6067 C 0 0 0 0 0 0 3.1353 7.5804 -3.0914 C 0 0 0 0 0 0 2.7171 7.6674 -1.7494 C 0 0 0 0 0 0 2.2250 8.8696 -1.3055 O 0 0 0 0 0 0 4.2559 3.9856 -3.2988 C 0 0 0 0 0 0 4.6675 2.9881 -3.7142 N 0 0 0 0 0 0 1.6121 5.5117 0.9745 N 0 0 0 0 0 0 1.4279 5.1422 2.2456 C 0 0 0 0 0 0 1.9649 5.7232 3.1856 O 0 0 0 0 0 0 0.5030 3.9873 2.4008 C 0 0 0 0 0 0 0.6633 2.8206 1.6889 C 0 0 0 0 0 0 -0.5680 1.6380 2.0692 S 0 0 0 0 0 0 -1.3236 2.7232 3.2022 C 0 0 0 0 0 0 -0.6363 3.9047 3.2642 C 0 0 0 0 0 0 -1.1206 4.9327 4.1000 N 0 0 0 0 0 0 -0.4310 5.5438 5.1318 C 0 0 0 0 0 0 -1.2507 6.4798 5.6975 C 0 0 0 0 0 0 -2.4904 6.4422 5.0007 C 0 0 0 0 0 0 -2.3880 5.4848 4.0306 C 0 0 0 0 0 0 2.7373 8.7109 1.7570 O 0 0 0 0 0 0 1.0702 10.3224 0.1645 C 0 0 0 0 0 0 -0.8223 8.3281 -0.0030 H 0 0 0 0 0 0 -0.3901 8.8568 -1.6244 H 0 0 0 0 0 0 0.0470 7.2463 -1.0800 H 0 0 0 0 0 0 3.4379 4.4630 -0.7820 H 0 0 0 0 0 0 3.9497 6.3161 -4.6402 H 0 0 0 0 0 0 3.0619 8.4497 -3.7290 H 0 0 0 0 0 0 1.1002 5.0165 0.2627 H 0 0 0 0 0 0 1.4421 2.5700 0.9832 H 0 0 0 0 0 0 -2.2069 2.4303 3.7514 H 0 0 0 0 0 0 0.5854 5.2572 5.3651 H 0 0 0 0 0 0 -0.9864 7.1218 6.5257 H 0 0 0 0 0 0 -3.3631 7.0504 5.1912 H 0 0 0 0 0 0 -3.0994 5.1461 3.2911 H 0 0 0 0 0 0 2.8687 8.2195 2.5571 H 0 0 0 0 0 0 2.0083 10.8044 0.4416 H 0 0 0 0 0 0 0.6517 10.8946 -0.6634 H 0 0 0 0 0 0 0.3907 10.4105 1.0122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00835193 > 3_R_29_2_5_4 > 5_S_16_3_7_6 > -5.26708 > 5.81776e-05 > 1 > 3_R_29_2_5_4 > 5_S_16_3_7_6 > 3_R_29_2_5_4 > 5_S_16_3_7_6 > ZINC00835193-504 $$$$ ZINC00838074 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1702 -0.6013 0.8902 C 0 0 0 0 0 0 -4.4791 0.7641 0.6563 O 0 0 0 0 0 0 -3.4556 1.6310 0.3322 C 0 0 0 0 0 0 -2.1067 1.2319 0.1827 C 0 0 0 0 0 0 -1.0954 2.1606 -0.1435 C 0 0 0 0 0 0 -1.4383 3.5257 -0.3419 C 0 0 0 0 0 0 -2.7918 3.9191 -0.1952 C 0 0 0 0 0 0 -3.8006 2.9852 0.1432 C 0 0 0 0 0 0 -5.1315 3.3160 0.2978 O 0 0 0 0 0 0 -5.5207 4.6727 0.1471 C 0 0 0 0 0 0 -0.4528 4.4196 -0.7104 O 0 0 0 0 0 0 -0.6918 5.8102 -0.5518 C 0 0 0 0 0 0 0.2802 1.6297 -0.2591 C 0 0 0 0 0 0 1.3359 2.3536 -0.1412 N 0 0 0 0 0 0 2.5379 1.7430 -0.2803 N 0 0 0 0 0 0 3.7187 2.3550 -0.0946 C 0 0 0 0 0 0 3.8321 3.5053 0.3272 O 0 0 0 0 0 0 4.9178 1.5281 -0.3520 C 0 0 0 0 0 0 6.1466 1.7346 0.2019 C 0 0 0 0 0 0 6.9444 0.6851 -0.3497 C 0 0 0 0 0 0 6.2388 -0.0836 -1.1839 N 0 0 0 0 0 0 4.9978 0.4422 -1.1886 N 0 0 0 0 0 0 4.2688 0.0912 -1.7929 H 0 0 0 0 0 0 8.3674 0.3981 -0.1036 C 0 0 0 0 0 0 9.1217 1.2284 0.7570 C 0 0 0 0 0 0 10.4842 0.9628 1.0010 C 0 0 0 0 0 0 11.1093 -0.1377 0.3866 C 0 0 0 0 0 0 10.3709 -0.9720 -0.4722 C 0 0 0 0 0 0 9.0087 -0.7052 -0.7153 C 0 0 0 0 0 0 12.7764 -0.4628 0.6857 Cl 0 0 0 0 0 0 -3.4755 -0.7165 1.7232 H 0 0 0 0 0 0 -5.0844 -1.1358 1.1486 H 0 0 0 0 0 0 -3.7535 -1.0742 0.0001 H 0 0 0 0 0 0 -1.8264 0.2007 0.3281 H 0 0 0 0 0 0 -3.0612 4.9481 -0.3595 H 0 0 0 0 0 0 -5.0165 5.3157 0.8697 H 0 0 0 0 0 0 -5.3226 5.0345 -0.8627 H 0 0 0 0 0 0 -6.5930 4.7593 0.3223 H 0 0 0 0 0 0 -1.4015 6.1787 -1.2931 H 0 0 0 0 0 0 -1.0558 6.0452 0.4495 H 0 0 0 0 0 0 0.2436 6.3509 -0.6964 H 0 0 0 0 0 0 0.3819 0.5577 -0.4350 H 0 0 0 0 0 0 2.5152 0.7651 -0.5132 H 0 0 0 0 0 0 6.4181 2.5169 0.8945 H 0 0 0 0 0 0 8.6606 2.0783 1.2368 H 0 0 0 0 0 0 11.0516 1.6036 1.6597 H 0 0 0 0 0 0 10.8494 -1.8168 -0.9451 H 0 0 0 0 0 0 8.4542 -1.3543 -1.3776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00838074 > 41.2333 > 9.47406e-05 > 1 > ZINC00838074-505 $$$$ ZINC00838074 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2623 -0.6390 -0.1315 C 0 0 0 0 0 0 -4.5458 0.7505 -0.0719 O 0 0 0 0 0 0 -3.4938 1.6399 0.0095 C 0 0 0 0 0 0 -2.1357 1.2475 0.0533 C 0 0 0 0 0 0 -1.0943 2.1972 0.1312 C 0 0 0 0 0 0 -1.4154 3.5819 0.1786 C 0 0 0 0 0 0 -2.7786 3.9689 0.1377 C 0 0 0 0 0 0 -3.8178 3.0115 0.0507 C 0 0 0 0 0 0 -5.1587 3.3360 0.0076 O 0 0 0 0 0 0 -5.5316 4.7054 0.0281 C 0 0 0 0 0 0 -0.3948 4.5052 0.2937 O 0 0 0 0 0 0 -0.6725 5.8800 0.0748 C 0 0 0 0 0 0 0.2848 1.6600 0.1587 C 0 0 0 0 0 0 1.3367 2.3626 -0.0680 N 0 0 0 0 0 0 2.5322 1.7251 -0.0060 N 0 0 0 0 0 0 3.7248 2.2920 -0.2242 C 0 0 0 0 0 0 3.9041 3.4748 -0.5210 O 0 0 0 0 0 0 4.8678 1.3265 -0.0728 C 0 0 0 0 0 0 6.2157 1.7507 -0.2654 C 0 0 0 0 0 0 6.9609 0.6247 -0.0527 C 0 0 0 0 0 0 6.0681 -0.3800 0.2526 N 0 0 0 0 0 0 4.7840 0.0337 0.2421 N 0 0 0 0 0 0 6.3217 -1.3317 0.4812 H 0 0 0 0 0 0 8.4061 0.4066 -0.0934 C 0 0 0 0 0 0 9.2876 1.5082 -0.0181 C 0 0 0 0 0 0 10.6835 1.3201 -0.0528 C 0 0 0 0 0 0 11.2159 0.0232 -0.1658 C 0 0 0 0 0 0 10.3505 -1.0832 -0.2449 C 0 0 0 0 0 0 8.9546 -0.8924 -0.2090 C 0 0 0 0 0 0 12.9235 -0.2108 -0.2089 Cl 0 0 0 0 0 0 -3.7435 -0.9791 0.7657 H 0 0 0 0 0 0 -5.1986 -1.1928 -0.1994 H 0 0 0 0 0 0 -3.6685 -0.8878 -1.0120 H 0 0 0 0 0 0 -1.8718 0.2023 0.0192 H 0 0 0 0 0 0 -3.0316 5.0136 0.1853 H 0 0 0 0 0 0 -5.2138 5.1915 0.9513 H 0 0 0 0 0 0 -5.1211 5.2439 -0.8271 H 0 0 0 0 0 0 -6.6175 4.7816 -0.0262 H 0 0 0 0 0 0 -1.1660 6.0430 -0.8843 H 0 0 0 0 0 0 -1.2850 6.2947 0.8760 H 0 0 0 0 0 0 0.2661 6.4341 0.0594 H 0 0 0 0 0 0 0.3938 0.5955 0.3728 H 0 0 0 0 0 0 2.5409 0.7426 0.2294 H 0 0 0 0 0 0 6.5584 2.7413 -0.5263 H 0 0 0 0 0 0 8.8932 2.5099 0.0723 H 0 0 0 0 0 0 11.3466 2.1707 0.0075 H 0 0 0 0 0 0 10.7607 -2.0783 -0.3366 H 0 0 0 0 0 0 8.3119 -1.7560 -0.2840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00838074 > 48.9685 > 0.000145108 > 1 > ZINC00838074-506 $$$$ ZINC00838285 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.0117 5.1613 3.5520 C 0 0 0 0 0 0 6.6726 4.7315 2.2405 O 0 0 0 0 0 0 7.4940 5.0900 1.1880 C 0 0 0 0 0 0 8.4975 6.0806 1.3238 C 0 0 0 0 0 0 9.3145 6.4260 0.2369 C 0 0 0 0 0 0 9.1395 5.7945 -1.0035 C 0 0 0 0 0 0 8.1439 4.8021 -1.1749 C 0 0 0 0 0 0 7.3158 4.4475 -0.0722 C 0 0 0 0 0 0 6.2762 3.3632 -0.2361 C 0 0 0 0 0 0 6.5564 2.2900 -0.7712 O 0 0 0 0 0 0 5.0501 3.6964 0.2050 N 0 0 0 0 0 0 3.8427 2.9474 0.1985 C 0 0 0 0 0 0 3.7901 1.5410 0.0481 C 0 0 0 0 0 0 2.5526 0.8688 0.0734 C 0 0 0 0 0 0 1.3482 1.5844 0.2392 C 0 0 0 0 0 0 1.4027 2.9861 0.4158 C 0 0 0 0 0 0 2.6404 3.6588 0.3962 C 0 0 0 0 0 0 0.0395 0.8474 0.2691 C 0 0 0 0 0 0 -0.0289 -0.2753 0.7644 O 0 0 0 0 0 0 -0.9588 1.4856 -0.3608 N 0 0 0 0 0 0 -2.3170 1.1170 -0.4881 C 0 0 0 0 0 0 -2.9119 0.1506 0.2168 N 0 0 0 0 0 0 -4.2643 0.0155 -0.1017 C 0 0 0 0 0 0 -4.6920 0.9131 -1.0480 C 0 0 0 0 0 0 -3.4045 1.9615 -1.5804 S 0 0 0 0 0 0 7.9217 4.1942 -2.3950 O 0 0 0 0 0 0 8.9179 4.2968 -3.4015 C 0 0 0 0 0 0 8.0322 4.8796 3.8158 H 0 0 0 0 0 0 6.8925 6.2398 3.6611 H 0 0 0 0 0 0 6.3440 4.6837 4.2690 H 0 0 0 0 0 0 8.6632 6.5978 2.2563 H 0 0 0 0 0 0 10.0759 7.1834 0.3530 H 0 0 0 0 0 0 9.7789 6.1001 -1.8172 H 0 0 0 0 0 0 5.0056 4.6197 0.6044 H 0 0 0 0 0 0 4.6867 0.9517 -0.0753 H 0 0 0 0 0 0 2.5283 -0.2070 -0.0354 H 0 0 0 0 0 0 0.5005 3.5553 0.5860 H 0 0 0 0 0 0 2.6579 4.7300 0.5352 H 0 0 0 0 0 0 -0.6919 2.3366 -0.8238 H 0 0 0 0 0 0 -4.8470 -0.7456 0.3980 H 0 0 0 0 0 0 -5.6835 1.0177 -1.4616 H 0 0 0 0 0 0 8.6629 3.6301 -4.2252 H 0 0 0 0 0 0 8.9740 5.3088 -3.8037 H 0 0 0 0 0 0 9.8986 3.9983 -3.0282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00838285 > 26.4115 > 8.13298e-05 > 1 > ZINC00838285-507 $$$$ ZINC00838369 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3732 0.7760 0.0379 C 0 0 0 0 0 0 -0.4463 1.4210 1.1319 C 0 0 0 0 0 0 0.0060 1.6697 2.4763 C 0 0 0 0 0 0 -0.9278 2.2658 3.2970 C 0 0 0 0 0 0 -2.3954 2.5692 2.3914 S 0 0 0 0 0 0 -1.7390 1.8556 0.9398 C 0 0 0 0 0 0 -2.6081 1.8697 -0.2616 C 0 0 0 0 0 0 -2.0972 1.9164 -1.3783 O 0 0 0 0 0 0 -3.9277 1.7666 -0.0319 N 0 0 0 0 0 0 -5.0311 1.7681 -0.9249 C 0 0 0 0 0 0 -4.9207 1.7834 -2.3362 C 0 0 0 0 0 0 -6.0783 1.7816 -3.1358 C 0 0 0 0 0 0 -7.3491 1.7631 -2.5344 C 0 0 0 0 0 0 -7.4649 1.7454 -1.1318 C 0 0 0 0 0 0 -6.3064 1.7473 -0.3155 C 0 0 0 0 0 0 -6.3373 1.7294 1.0657 O 0 0 0 0 0 0 -7.6022 1.7570 1.7105 C 0 0 0 0 0 0 -0.7469 2.6011 4.6063 N 0 0 0 0 0 0 -1.6452 3.0386 5.5050 C 0 0 0 0 0 0 -2.8583 3.0983 5.3181 O 0 0 0 0 0 0 -1.0688 3.3569 6.8558 C 0 0 0 0 0 0 0.2134 3.9440 6.9869 C 0 0 0 0 0 0 0.7293 4.2478 8.2632 C 0 0 0 0 0 0 -0.0317 3.9790 9.4160 C 0 0 0 0 0 0 -1.3130 3.4112 9.2938 C 0 0 0 0 0 0 -1.8311 3.1066 8.0190 C 0 0 0 0 0 0 0.4665 4.2718 10.6395 F 0 0 0 0 0 0 1.3320 1.3035 2.8565 C 0 0 0 0 0 0 2.4019 1.0215 3.1937 N 0 0 0 0 0 0 -0.2465 0.1695 -0.6235 H 0 0 0 0 0 0 1.1471 0.1111 0.4207 H 0 0 0 0 0 0 0.8603 1.5302 -0.5810 H 0 0 0 0 0 0 -4.2056 1.7226 0.9378 H 0 0 0 0 0 0 -3.9625 1.7954 -2.8319 H 0 0 0 0 0 0 -5.9874 1.7942 -4.2124 H 0 0 0 0 0 0 -8.2369 1.7616 -3.1502 H 0 0 0 0 0 0 -8.4565 1.7297 -0.7071 H 0 0 0 0 0 0 -8.1953 0.8757 1.4629 H 0 0 0 0 0 0 -7.4550 1.7616 2.7906 H 0 0 0 0 0 0 -8.1630 2.6561 1.4512 H 0 0 0 0 0 0 0.1866 2.5016 4.9742 H 0 0 0 0 0 0 0.8075 4.1811 6.1163 H 0 0 0 0 0 0 1.7073 4.6950 8.3645 H 0 0 0 0 0 0 -1.8977 3.2142 10.1803 H 0 0 0 0 0 0 -2.8203 2.6780 7.9329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 29 3 0 0 0 M END > ZINC00838369 > 15.6524 > 8.26934e-05 > 1 > ZINC00838369-508 $$$$ ZINC00838388 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1070 7.7655 -0.2108 C 0 0 0 0 0 0 -3.9435 6.2726 -0.0399 C 0 0 0 0 0 0 -2.6987 5.5542 -0.1312 C 0 0 0 0 0 0 -2.8052 4.1924 0.0562 C 0 0 0 0 0 0 -4.4718 3.7754 0.3941 S 0 0 0 0 0 0 -4.9986 5.4322 0.2381 C 0 0 0 0 0 0 -6.4381 5.6986 0.4747 C 0 0 0 0 0 0 -6.7870 6.7888 0.9218 O 0 0 0 0 0 0 -7.2825 4.7180 0.1141 N 0 0 0 0 0 0 -8.6953 4.6226 0.2134 C 0 0 0 0 0 0 -9.5402 5.6667 0.6611 C 0 0 0 0 0 0 -10.9323 5.4725 0.7218 C 0 0 0 0 0 0 -11.4886 4.2401 0.3361 C 0 0 0 0 0 0 -10.6537 3.1993 -0.1119 C 0 0 0 0 0 0 -9.2498 3.3824 -0.1772 C 0 0 0 0 0 0 -8.3655 2.4115 -0.6063 O 0 0 0 0 0 0 -8.8849 1.1385 -0.9620 C 0 0 0 0 0 0 -1.7799 3.2941 0.0203 N 0 0 0 0 0 0 -1.8297 1.9511 -0.0030 C 0 0 0 0 0 0 -2.8558 1.2865 -0.1273 O 0 0 0 0 0 0 -0.4891 1.2774 0.0130 C 0 0 0 0 0 0 -0.2962 0.0801 -0.7120 C 0 0 0 0 0 0 0.9524 -0.5728 -0.6945 C 0 0 0 0 0 0 2.0148 -0.0370 0.0584 C 0 0 0 0 0 0 1.8258 1.1447 0.7981 C 0 0 0 0 0 0 0.5797 1.7983 0.7803 C 0 0 0 0 0 0 2.8422 1.6547 1.5309 F 0 0 0 0 0 0 -1.4896 6.2645 -0.3966 C 0 0 0 0 0 0 -0.4944 6.8143 -0.6086 N 0 0 0 0 0 0 -5.0605 8.0144 -0.6778 H 0 0 0 0 0 0 -4.0794 8.2739 0.7534 H 0 0 0 0 0 0 -3.3368 8.2090 -0.8415 H 0 0 0 0 0 0 -6.8558 3.8803 -0.2539 H 0 0 0 0 0 0 -9.1488 6.6257 0.9626 H 0 0 0 0 0 0 -11.5718 6.2730 1.0651 H 0 0 0 0 0 0 -12.5580 4.0930 0.3833 H 0 0 0 0 0 0 -11.1171 2.2689 -0.4007 H 0 0 0 0 0 0 -9.3972 0.6674 -0.1219 H 0 0 0 0 0 0 -9.5678 1.2093 -1.8096 H 0 0 0 0 0 0 -8.0637 0.4843 -1.2549 H 0 0 0 0 0 0 -0.8463 3.6741 -0.0083 H 0 0 0 0 0 0 -1.1125 -0.3396 -1.2850 H 0 0 0 0 0 0 1.0933 -1.4859 -1.2547 H 0 0 0 0 0 0 2.9738 -0.5336 0.0781 H 0 0 0 0 0 0 0.4581 2.6918 1.3746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 3 0 0 0 M END > ZINC00838388 > 8.75397 > 9.63193e-05 > 1 > ZINC00838388-509 $$$$ ZINC00838400 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3585 0.7235 0.0793 C 0 0 0 0 0 0 -0.4610 1.3921 1.1591 C 0 0 0 0 0 0 -0.0160 1.6522 2.5038 C 0 0 0 0 0 0 -0.9482 2.2703 3.3100 C 0 0 0 0 0 0 -2.4057 2.5780 2.3895 S 0 0 0 0 0 0 -1.7471 1.8391 0.9518 C 0 0 0 0 0 0 -2.6079 1.8475 -0.2557 C 0 0 0 0 0 0 -2.0892 1.8712 -1.3696 O 0 0 0 0 0 0 -3.9302 1.7653 -0.0332 N 0 0 0 0 0 0 -5.0280 1.7684 -0.9330 C 0 0 0 0 0 0 -4.9091 1.7629 -2.3437 C 0 0 0 0 0 0 -6.0620 1.7650 -3.1500 C 0 0 0 0 0 0 -7.3365 1.7711 -2.5560 C 0 0 0 0 0 0 -7.4607 1.7742 -1.1539 C 0 0 0 0 0 0 -6.3068 1.7725 -0.3309 C 0 0 0 0 0 0 -6.3456 1.7739 1.0500 O 0 0 0 0 0 0 -7.6132 1.8291 1.6878 C 0 0 0 0 0 0 -0.7725 2.6161 4.6176 N 0 0 0 0 0 0 -1.6650 3.0973 5.5020 C 0 0 0 0 0 0 -2.8584 3.2769 5.2715 O 0 0 0 0 0 0 -1.0836 3.3841 6.8556 C 0 0 0 0 0 0 0.1247 4.1136 6.9655 C 0 0 0 0 0 0 0.6725 4.4048 8.2302 C 0 0 0 0 0 0 0.0146 3.9734 9.3970 C 0 0 0 0 0 0 -1.1910 3.2534 9.2967 C 0 0 0 0 0 0 -1.7428 2.9593 8.0345 C 0 0 0 0 0 0 -2.8910 2.2430 7.9771 F 0 0 0 0 0 0 1.3025 1.2743 2.8984 C 0 0 0 0 0 0 2.3664 0.9829 3.2466 N 0 0 0 0 0 0 -0.2635 0.1147 -0.5777 H 0 0 0 0 0 0 1.1228 0.0556 0.4761 H 0 0 0 0 0 0 0.8575 1.4640 -0.5465 H 0 0 0 0 0 0 -4.2146 1.7393 0.9353 H 0 0 0 0 0 0 -3.9479 1.7558 -2.8334 H 0 0 0 0 0 0 -5.9648 1.7616 -4.2261 H 0 0 0 0 0 0 -8.2207 1.7725 -3.1768 H 0 0 0 0 0 0 -8.4546 1.7771 -0.7345 H 0 0 0 0 0 0 -8.2176 0.9527 1.4500 H 0 0 0 0 0 0 -7.4712 1.8474 2.7684 H 0 0 0 0 0 0 -8.1596 2.7322 1.4125 H 0 0 0 0 0 0 0.1481 2.4703 5.0029 H 0 0 0 0 0 0 0.6306 4.4712 6.0799 H 0 0 0 0 0 0 1.5936 4.9659 8.3065 H 0 0 0 0 0 0 0.4306 4.1969 10.3689 H 0 0 0 0 0 0 -1.6996 2.9198 10.1892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC00838400 > 22.3831 > 0.000101771 > 1 > ZINC00838400-510 $$$$ ZINC00838407 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.2086 1.7723 -0.0760 C 0 0 0 0 0 0 4.8551 1.1042 -0.1547 C 0 0 0 0 0 0 3.5854 1.7767 -0.0553 C 0 0 0 0 0 0 2.4865 0.9499 -0.1519 C 0 0 0 0 0 0 3.0151 -0.6997 -0.4062 S 0 0 0 0 0 0 4.7012 -0.2513 -0.3444 C 0 0 0 0 0 0 5.6884 -1.3387 -0.5511 C 0 0 0 0 0 0 6.7854 -1.0772 -1.0398 O 0 0 0 0 0 0 5.3192 -2.5558 -0.1186 N 0 0 0 0 0 0 5.9901 -3.8058 -0.1693 C 0 0 0 0 0 0 7.3117 -3.9880 -0.6434 C 0 0 0 0 0 0 7.8892 -5.2708 -0.6516 C 0 0 0 0 0 0 7.1548 -6.3763 -0.1870 C 0 0 0 0 0 0 5.8414 -6.2008 0.2875 C 0 0 0 0 0 0 5.2484 -4.9136 0.3004 C 0 0 0 0 0 0 3.9673 -4.6603 0.7512 O 0 0 0 0 0 0 3.1755 -5.7582 1.1803 C 0 0 0 0 0 0 1.1827 1.3438 -0.0844 N 0 0 0 0 0 0 0.0635 0.6006 -0.0153 C 0 0 0 0 0 0 0.0438 -0.6283 -0.0256 O 0 0 0 0 0 0 -1.2151 1.3448 0.0413 C 0 0 0 0 0 0 -2.4997 0.8939 -0.1245 C 0 0 0 0 0 0 -3.4813 1.9198 0.0187 C 0 0 0 0 0 0 -2.9339 3.1446 0.3005 C 0 0 0 0 0 0 -1.1953 3.0609 0.4006 S 0 0 0 0 0 0 3.5458 3.1916 0.1285 C 0 0 0 0 0 0 3.4866 4.3372 0.2785 N 0 0 0 0 0 0 6.9423 1.1346 0.4182 H 0 0 0 0 0 0 6.5933 1.9921 -1.0722 H 0 0 0 0 0 0 6.1919 2.7057 0.4862 H 0 0 0 0 0 0 4.3914 -2.6210 0.2748 H 0 0 0 0 0 0 7.9050 -3.1628 -1.0052 H 0 0 0 0 0 0 8.8978 -5.4034 -1.0154 H 0 0 0 0 0 0 7.6000 -7.3607 -0.1939 H 0 0 0 0 0 0 5.3099 -7.0720 0.6374 H 0 0 0 0 0 0 3.0304 -6.4833 0.3783 H 0 0 0 0 0 0 3.6188 -6.2561 2.0436 H 0 0 0 0 0 0 2.1914 -5.3966 1.4785 H 0 0 0 0 0 0 1.0161 2.3384 -0.0539 H 0 0 0 0 0 0 -2.7552 -0.1336 -0.3420 H 0 0 0 0 0 0 -4.5389 1.7223 -0.0865 H 0 0 0 0 0 0 -3.4413 4.0862 0.4598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC00838407 > 18.365 > 8.97693e-05 > 1 > ZINC00838407-511 $$$$ ZINC00838414 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.2612 3.4719 0.7099 C 0 0 0 0 0 0 -1.3293 3.1498 1.7296 C 0 0 0 0 0 0 -1.1469 3.1540 3.1581 C 0 0 0 0 0 0 -2.2721 2.8211 3.8812 C 0 0 0 0 0 0 -3.6073 2.5230 2.7903 S 0 0 0 0 0 0 -2.6207 2.8207 1.3808 C 0 0 0 0 0 0 -3.2971 2.7352 0.0638 C 0 0 0 0 0 0 -2.8849 3.4130 -0.8750 O 0 0 0 0 0 0 -4.3038 1.8498 -0.0217 N 0 0 0 0 0 0 -5.1687 1.5237 -1.0990 C 0 0 0 0 0 0 -5.0544 2.0523 -2.4074 C 0 0 0 0 0 0 -5.9632 1.6637 -3.4086 C 0 0 0 0 0 0 -6.9875 0.7472 -3.1123 C 0 0 0 0 0 0 -7.1047 0.2167 -1.8138 C 0 0 0 0 0 0 -6.1956 0.6006 -0.7965 C 0 0 0 0 0 0 -6.2439 0.1240 0.4993 O 0 0 0 0 0 0 -7.2937 -0.7653 0.8505 C 0 0 0 0 0 0 -2.3538 2.7514 5.2389 N 0 0 0 0 0 0 -3.3475 2.3037 6.0277 C 0 0 0 0 0 0 -4.4103 1.8475 5.6140 O 0 0 0 0 0 0 -3.1053 2.3646 7.5431 C 0 0 0 0 0 0 -1.8065 3.0240 7.9113 C 0 0 0 0 0 0 -1.5943 4.3413 8.2328 C 0 0 0 0 0 0 -0.2235 4.6408 8.4821 C 0 0 0 0 0 0 0.5893 3.5458 8.3546 C 0 0 0 0 0 0 -0.3141 2.1169 7.9427 S 0 0 0 0 0 0 0.1277 3.4870 3.7093 C 0 0 0 0 0 0 1.1542 3.7534 4.1722 N 0 0 0 0 0 0 -0.3772 2.8747 -0.1951 H 0 0 0 0 0 0 0.7476 3.2772 1.0733 H 0 0 0 0 0 0 -0.3099 4.5196 0.4120 H 0 0 0 0 0 0 -4.5259 1.3516 0.8281 H 0 0 0 0 0 0 -4.2800 2.7555 -2.6712 H 0 0 0 0 0 0 -5.8711 2.0714 -4.4050 H 0 0 0 0 0 0 -7.6844 0.4499 -3.8825 H 0 0 0 0 0 0 -7.9020 -0.4849 -1.6248 H 0 0 0 0 0 0 -8.2720 -0.3045 0.7070 H 0 0 0 0 0 0 -7.2410 -1.6910 0.2759 H 0 0 0 0 0 0 -7.2052 -1.0271 1.9049 H 0 0 0 0 0 0 -1.5447 3.0616 5.7624 H 0 0 0 0 0 0 -3.9391 2.8949 8.0039 H 0 0 0 0 0 0 -3.1321 1.3477 7.9358 H 0 0 0 0 0 0 -2.3648 5.0978 8.2862 H 0 0 0 0 0 0 0.1133 5.6354 8.7391 H 0 0 0 0 0 0 1.6619 3.4878 8.4814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 27 28 3 0 0 0 M END > ZINC00838414 > 6.22179 > 6.89718e-05 > 1 > ZINC00838414-512 $$$$ ZINC00839433 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.5214 4.9457 2.9848 C 0 0 0 0 0 0 0.7018 4.3829 4.2655 C 0 0 0 0 0 0 -0.0240 3.2375 4.6673 C 0 0 0 0 0 0 -0.0875 2.4316 5.8532 C 0 0 0 0 0 0 -0.9952 1.4300 5.6379 C 0 0 0 0 0 0 -1.5032 1.5782 4.3547 N 0 0 0 0 0 0 -2.1843 0.9546 3.9503 H 0 0 0 0 0 0 -0.9384 2.6764 3.7269 C 0 0 0 0 0 0 -1.1221 3.2244 2.4433 C 0 0 0 0 0 0 -0.3887 4.3713 2.0763 C 0 0 0 0 0 0 -1.9944 2.6459 1.5981 N 0 0 0 0 0 0 -1.8129 2.3468 -0.0854 S 0 0 0 0 0 0 -1.8822 3.6621 -0.7376 O 0 0 0 0 0 0 -2.7907 1.2874 -0.3701 O 0 0 0 0 0 0 -0.1549 1.6791 -0.2166 C 0 0 0 0 0 0 0.9157 2.5208 -0.5743 C 0 0 0 0 0 0 2.2207 1.9948 -0.6511 C 0 0 0 0 0 0 2.4515 0.6306 -0.3704 C 0 0 0 0 0 0 1.3721 -0.2081 -0.0169 C 0 0 0 0 0 0 0.0666 0.3168 0.0618 C 0 0 0 0 0 0 3.8559 0.0655 -0.4587 C 0 0 0 0 0 0 4.1894 -0.4235 -1.8751 C 0 0 0 0 0 0 5.6071 -1.0060 -1.9799 C 0 0 0 0 0 0 5.9060 -1.4470 -3.3280 N 0 0 0 0 0 0 5.3713 -2.5477 -3.9865 C 0 0 0 0 0 0 5.9489 -2.5799 -5.2355 C 0 0 0 0 0 0 6.8401 -1.5180 -5.3617 N 0 0 0 0 0 0 6.7639 -0.8912 -4.1957 C 0 0 0 0 0 0 0.8505 2.7510 7.2327 Cl 0 0 0 0 0 0 1.0780 5.8275 2.6985 H 0 0 0 0 0 0 1.3991 4.8284 4.9605 H 0 0 0 0 0 0 -1.3096 0.6314 6.2962 H 0 0 0 0 0 0 -0.5277 4.8261 1.1050 H 0 0 0 0 0 0 -2.7083 2.0705 2.0090 H 0 0 0 0 0 0 0.7281 3.5637 -0.7848 H 0 0 0 0 0 0 3.0406 2.6424 -0.9274 H 0 0 0 0 0 0 1.5401 -1.2549 0.1925 H 0 0 0 0 0 0 -0.7677 -0.3145 0.3303 H 0 0 0 0 0 0 4.5678 0.8315 -0.1476 H 0 0 0 0 0 0 3.9577 -0.7530 0.2554 H 0 0 0 0 0 0 3.4610 -1.1770 -2.1779 H 0 0 0 0 0 0 4.0837 0.4034 -2.5791 H 0 0 0 0 0 0 6.3479 -0.2625 -1.6816 H 0 0 0 0 0 0 5.7240 -1.8574 -1.3083 H 0 0 0 0 0 0 4.6423 -3.2020 -3.5318 H 0 0 0 0 0 0 5.7954 -3.2796 -6.0449 H 0 0 0 0 0 0 7.3452 -0.0086 -3.9702 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 47 1 0 0 0 M END > ZINC00839433 > -1.15118 > 9.79593e-05 > 1 > ZINC00839433-513 $$$$ ZINC00839433 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.5844 4.8945 3.0389 C 0 0 0 0 0 0 0.6908 4.3469 4.3343 C 0 0 0 0 0 0 -0.0985 3.2403 4.7253 C 0 0 0 0 0 0 -0.2425 2.4599 5.9209 C 0 0 0 0 0 0 -1.1875 1.4974 5.6886 C 0 0 0 0 0 0 -1.6366 1.6419 4.3830 N 0 0 0 0 0 0 -2.3398 1.0494 3.9695 H 0 0 0 0 0 0 -0.9978 2.7005 3.7583 C 0 0 0 0 0 0 -1.1028 3.2290 2.4575 C 0 0 0 0 0 0 -0.3105 4.3404 2.1033 C 0 0 0 0 0 0 -1.9580 2.6663 1.5844 N 0 0 0 0 0 0 -1.7384 2.3686 -0.0947 S 0 0 0 0 0 0 -1.7754 3.6838 -0.7495 O 0 0 0 0 0 0 -2.7136 1.3164 -0.4114 O 0 0 0 0 0 0 -0.0844 1.6866 -0.1950 C 0 0 0 0 0 0 0.9979 2.5179 -0.5417 C 0 0 0 0 0 0 2.2971 1.9780 -0.6168 C 0 0 0 0 0 0 2.5109 0.6082 -0.3484 C 0 0 0 0 0 0 1.4209 -0.2188 0.0018 C 0 0 0 0 0 0 0.1213 0.3213 0.0800 C 0 0 0 0 0 0 3.9061 0.0253 -0.4524 C 0 0 0 0 0 0 4.2190 -0.4269 -1.8869 C 0 0 0 0 0 0 5.6340 -1.0053 -2.0384 C 0 0 0 0 0 0 5.8989 -1.4334 -3.4166 N 0 0 0 0 0 0 5.6220 -2.6579 -3.9720 C 0 0 0 0 0 0 6.0311 -2.5978 -5.2808 C 0 0 0 0 0 0 6.4565 -0.6298 -4.3345 C 0 0 0 0 0 0 0.6583 2.7622 7.3284 Cl 0 0 0 0 0 0 1.1831 5.7523 2.7650 H 0 0 0 0 0 0 1.3739 4.7784 5.0522 H 0 0 0 0 0 0 -1.5665 0.7301 6.3504 H 0 0 0 0 0 0 -0.3954 4.7871 1.1222 H 0 0 0 0 0 0 -2.7278 2.1482 1.9716 H 0 0 0 0 0 0 0.8214 3.5642 -0.7464 H 0 0 0 0 0 0 3.1228 2.6226 -0.8814 H 0 0 0 0 0 0 1.5717 -1.2682 0.2110 H 0 0 0 0 0 0 -0.7225 -0.3000 0.3439 H 0 0 0 0 0 0 4.6273 0.7743 -0.1211 H 0 0 0 0 0 0 3.9967 -0.8126 0.2409 H 0 0 0 0 0 0 3.4819 -1.1712 -2.1931 H 0 0 0 0 0 0 4.0942 0.4214 -2.5618 H 0 0 0 0 0 0 6.3877 -0.2701 -1.7500 H 0 0 0 0 0 0 5.7682 -1.8691 -1.3848 H 0 0 0 0 0 0 5.1625 -3.4644 -3.4114 H 0 0 0 0 0 0 5.9952 -3.3418 -6.0687 H 0 0 0 0 0 0 6.7726 0.3910 -4.1855 H 0 0 0 0 0 0 6.5389 -1.3373 -5.4699 N 0 3 0 0 0 0 6.9189 -0.9890 -6.3454 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 47 1 0 0 0 27 46 1 0 0 0 27 47 2 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00839433 > 33.1444 > 6.87259e-05 > 1 > ZINC00839433-514 $$$$ ZINC00839433 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.5844 4.8945 3.0389 C 0 0 0 0 0 0 0.6908 4.3469 4.3343 C 0 0 0 0 0 0 -0.0985 3.2403 4.7253 C 0 0 0 0 0 0 -0.2425 2.4599 5.9209 C 0 0 0 0 0 0 -1.1875 1.4974 5.6886 C 0 0 0 0 0 0 -1.6366 1.6419 4.3830 N 0 0 0 0 0 0 -2.3398 1.0494 3.9695 H 0 0 0 0 0 0 -0.9978 2.7005 3.7583 C 0 0 0 0 0 0 -1.1028 3.2290 2.4575 C 0 0 0 0 0 0 -0.3105 4.3404 2.1033 C 0 0 0 0 0 0 -1.9580 2.6663 1.5844 N 0 0 0 0 0 0 -1.7384 2.3686 -0.0947 S 0 0 0 0 0 0 -1.7754 3.6838 -0.7495 O 0 0 0 0 0 0 -2.7136 1.3164 -0.4114 O 0 0 0 0 0 0 -0.0844 1.6866 -0.1950 C 0 0 0 0 0 0 0.9979 2.5179 -0.5417 C 0 0 0 0 0 0 2.2971 1.9780 -0.6168 C 0 0 0 0 0 0 2.5109 0.6082 -0.3484 C 0 0 0 0 0 0 1.4209 -0.2188 0.0018 C 0 0 0 0 0 0 0.1213 0.3213 0.0800 C 0 0 0 0 0 0 3.9061 0.0253 -0.4524 C 0 0 0 0 0 0 4.2190 -0.4269 -1.8869 C 0 0 0 0 0 0 5.6340 -1.0053 -2.0384 C 0 0 0 0 0 0 5.8989 -1.4334 -3.4166 N 0 0 0 0 0 0 5.6220 -2.6579 -3.9720 C 0 0 0 0 0 0 6.0311 -2.5978 -5.2808 C 0 0 0 0 0 0 6.4565 -0.6298 -4.3345 C 0 0 0 0 0 0 0.6583 2.7622 7.3284 Cl 0 0 0 0 0 0 1.1831 5.7523 2.7650 H 0 0 0 0 0 0 1.3739 4.7784 5.0522 H 0 0 0 0 0 0 -1.5665 0.7301 6.3504 H 0 0 0 0 0 0 -0.3954 4.7871 1.1222 H 0 0 0 0 0 0 -2.7278 2.1482 1.9716 H 0 0 0 0 0 0 0.8214 3.5642 -0.7464 H 0 0 0 0 0 0 3.1228 2.6226 -0.8814 H 0 0 0 0 0 0 1.5717 -1.2682 0.2110 H 0 0 0 0 0 0 -0.7225 -0.3000 0.3439 H 0 0 0 0 0 0 4.6273 0.7743 -0.1211 H 0 0 0 0 0 0 3.9967 -0.8126 0.2409 H 0 0 0 0 0 0 3.4819 -1.1712 -2.1931 H 0 0 0 0 0 0 4.0942 0.4214 -2.5618 H 0 0 0 0 0 0 6.3877 -0.2701 -1.7500 H 0 0 0 0 0 0 5.7682 -1.8691 -1.3848 H 0 0 0 0 0 0 5.1625 -3.4644 -3.4114 H 0 0 0 0 0 0 5.9952 -3.3418 -6.0687 H 0 0 0 0 0 0 6.7726 0.3910 -4.1855 H 0 0 0 0 0 0 6.5389 -1.3373 -5.4699 N 0 3 0 0 0 0 6.9189 -0.9890 -6.3454 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 47 1 0 0 0 27 46 1 0 0 0 27 47 2 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00839433 > 33.1444 > 6.87259e-05 > 1 > ZINC00839433-515 $$$$ ZINC00840859 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.6770 -4.3372 -9.7975 C 0 0 0 0 0 0 5.8648 -4.8682 -10.8146 C 0 0 0 0 0 0 4.5204 -5.1778 -10.5413 C 0 0 0 0 0 0 3.9833 -4.9617 -9.2568 C 0 0 0 0 0 0 4.7956 -4.4340 -8.2188 C 0 0 0 0 0 0 6.1449 -4.1189 -8.5121 C 0 0 0 0 0 0 4.2312 -4.1841 -6.8747 C 0 0 0 0 0 0 4.7777 -3.4171 -5.9087 C 0 0 0 0 0 0 4.1210 -3.2782 -4.6196 C 0 0 0 0 0 0 3.0915 -3.8623 -4.2865 O 0 0 0 0 0 0 4.7758 -2.4063 -3.8337 N 0 0 0 0 0 0 4.4617 -2.0089 -2.5067 C 0 0 0 0 0 0 4.8903 -0.7296 -2.0876 C 0 0 0 0 0 0 4.6212 -0.2817 -0.7790 C 0 0 0 0 0 0 3.9289 -1.1179 0.1171 C 0 0 0 0 0 0 3.5257 -2.4069 -0.2770 C 0 0 0 0 0 0 3.7902 -2.8525 -1.5870 C 0 0 0 0 0 0 3.5753 -0.5433 1.7772 S 0 0 0 0 0 0 4.5145 0.5409 2.1010 O 0 0 0 0 0 0 3.4504 -1.7145 2.6571 O 0 0 0 0 0 0 1.9980 0.1654 1.6292 N 0 0 0 0 0 0 0.8059 -0.7038 1.5590 C 0 0 0 0 0 0 0.2672 -0.8131 0.1204 C 0 0 0 0 0 0 0.0294 0.5717 -0.4931 C 0 0 0 0 0 0 1.3226 1.3932 -0.4323 C 0 0 0 0 0 0 1.8482 1.4974 1.0108 C 0 0 0 0 0 0 2.3177 -5.3489 -8.9986 Cl 0 0 0 0 0 0 7.7111 -4.0988 -10.0023 H 0 0 0 0 0 0 6.2697 -5.0371 -11.8020 H 0 0 0 0 0 0 3.8916 -5.5818 -11.3211 H 0 0 0 0 0 0 6.7998 -3.7208 -7.7533 H 0 0 0 0 0 0 3.2980 -4.6853 -6.6540 H 0 0 0 0 0 0 5.7064 -2.9004 -6.0899 H 0 0 0 0 0 0 5.5479 -1.9269 -4.2655 H 0 0 0 0 0 0 5.4185 -0.0757 -2.7662 H 0 0 0 0 0 0 4.9375 0.6991 -0.4544 H 0 0 0 0 0 0 3.0117 -3.0440 0.4280 H 0 0 0 0 0 0 3.4755 -3.8480 -1.8660 H 0 0 0 0 0 0 0.0375 -0.2861 2.2104 H 0 0 0 0 0 0 1.0347 -1.6928 1.9582 H 0 0 0 0 0 0 -0.6620 -1.3842 0.1186 H 0 0 0 0 0 0 0.9653 -1.3729 -0.5012 H 0 0 0 0 0 0 -0.3086 0.4740 -1.5252 H 0 0 0 0 0 0 -0.7634 1.0868 0.0509 H 0 0 0 0 0 0 2.0766 0.9373 -1.0736 H 0 0 0 0 0 0 1.1466 2.3922 -0.8328 H 0 0 0 0 0 0 1.1545 2.0817 1.6164 H 0 0 0 0 0 0 2.7971 2.0347 1.0355 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00840859 > 3.8604 > 4.82698e-05 > 1 > ZINC00840859-516 $$$$ ZINC00840866 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.6712 -2.9104 -7.2463 C 0 0 0 0 0 0 10.2666 -3.9475 -6.3843 C 0 0 0 0 0 0 9.1429 -3.7762 -5.5529 C 0 0 0 0 0 0 8.4270 -2.5568 -5.5658 C 0 0 0 0 0 0 8.8235 -1.5301 -6.4487 C 0 0 0 0 0 0 9.9473 -1.7031 -7.2803 C 0 0 0 0 0 0 7.2543 -2.3600 -4.7876 N 0 0 0 0 0 0 7.0699 -2.5598 -3.4550 C 0 0 0 0 0 0 8.2519 -2.9839 -2.3487 S 0 0 0 0 0 0 5.7537 -2.3542 -3.1794 N 0 0 0 0 0 0 5.0946 -2.3562 -1.9204 C 0 0 0 0 0 0 5.5483 -1.5732 -0.8316 C 0 0 0 0 0 0 4.8352 -1.5675 0.3837 C 0 0 0 0 0 0 3.6522 -2.3211 0.5018 C 0 0 0 0 0 0 3.1848 -3.0912 -0.5804 C 0 0 0 0 0 0 3.9008 -3.0996 -1.7942 C 0 0 0 0 0 0 2.7342 -2.3028 2.0413 S 0 0 0 0 0 0 3.6612 -1.9713 3.1330 O 0 0 0 0 0 0 1.9055 -3.5160 2.1012 O 0 0 0 0 0 0 1.6586 -0.9539 1.8503 N 0 0 0 0 0 0 0.4552 -1.0876 1.0062 C 0 0 0 0 0 0 0.6438 -0.3967 -0.3564 C 0 0 0 0 0 0 1.0804 1.0629 -0.1826 C 0 0 0 0 0 0 2.3591 1.1238 0.6617 C 0 0 0 0 0 0 2.1674 0.4219 2.0186 C 0 0 0 0 0 0 11.5353 -3.0423 -7.8818 H 0 0 0 0 0 0 10.8175 -4.8765 -6.3586 H 0 0 0 0 0 0 8.8394 -4.5841 -4.9024 H 0 0 0 0 0 0 8.2789 -0.5981 -6.4856 H 0 0 0 0 0 0 10.2557 -0.9086 -7.9441 H 0 0 0 0 0 0 6.5025 -1.9122 -5.2835 H 0 0 0 0 0 0 5.1361 -2.3134 -3.9727 H 0 0 0 0 0 0 6.4494 -0.9824 -0.9170 H 0 0 0 0 0 0 5.1848 -0.9873 1.2253 H 0 0 0 0 0 0 2.2789 -3.6693 -0.4691 H 0 0 0 0 0 0 3.5344 -3.6942 -2.6184 H 0 0 0 0 0 0 -0.3873 -0.6407 1.5353 H 0 0 0 0 0 0 0.2029 -2.1400 0.8711 H 0 0 0 0 0 0 -0.2873 -0.4409 -0.9226 H 0 0 0 0 0 0 1.3850 -0.9336 -0.9480 H 0 0 0 0 0 0 1.2471 1.5268 -1.1551 H 0 0 0 0 0 0 0.2874 1.6310 0.3056 H 0 0 0 0 0 0 3.1814 0.6632 0.1150 H 0 0 0 0 0 0 2.6481 2.1629 0.8238 H 0 0 0 0 0 0 1.4545 0.9798 2.6268 H 0 0 0 0 0 0 3.1019 0.4137 2.5811 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00840866 > 13.4645 > 0.000107845 > 1 > ZINC00840866-517 $$$$ ZINC00841659 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.2792 2.9139 4.1181 C 0 0 0 0 0 0 -0.1826 3.4748 5.3243 C 0 0 0 0 0 0 -1.0035 2.7203 6.1845 C 0 0 0 0 0 0 -1.3584 1.4022 5.8382 C 0 0 0 0 0 0 -0.8969 0.8407 4.6321 C 0 0 0 0 0 0 -0.0808 1.5967 3.7638 C 0 0 0 0 0 0 0.3963 1.0056 2.4501 C 0 0 0 0 0 0 -0.3466 1.5882 1.2285 C 0 0 0 0 0 0 0.1601 0.9735 -0.0900 C 0 0 0 0 0 0 -0.5866 1.5551 -1.3031 C 0 0 0 0 0 0 -2.5880 1.9831 0.0778 C 0 0 0 0 0 0 -1.8790 1.4197 1.3204 C 0 0 0 0 0 0 -2.8517 1.6297 -2.3923 C 0 0 0 0 0 0 -2.9676 3.1215 -2.7883 C 0 0 2 0 0 0 -3.3188 3.7300 -1.9544 H 0 0 0 0 0 0 -3.8598 3.3724 -4.0040 C 0 0 0 0 0 0 -3.0866 4.3130 -4.7891 N 0 0 0 0 0 0 -1.7784 4.3771 -4.3240 C 0 0 0 0 0 0 -0.8067 4.9572 -4.7911 O 0 0 0 0 0 0 -1.7234 3.6247 -3.2200 O 0 0 0 0 0 0 -3.6162 4.9816 -5.9410 C 0 0 0 0 0 0 -4.8104 4.5067 -6.5390 C 0 0 0 0 0 0 -5.3599 5.1511 -7.6645 C 0 0 0 0 0 0 -4.7300 6.2840 -8.2080 C 0 0 0 0 0 0 -3.5501 6.7736 -7.6221 C 0 0 0 0 0 0 -2.9982 6.1311 -6.4968 C 0 0 0 0 0 0 -5.4054 7.0711 -9.5842 Cl 0 0 0 0 0 0 -1.4476 3.2557 7.3278 N 0 0 0 0 0 0 0.9113 3.5035 3.4705 H 0 0 0 0 0 0 0.0994 4.4856 5.5818 H 0 0 0 0 0 0 -1.9846 0.8130 6.4926 H 0 0 0 0 0 0 -1.1767 -0.1723 4.3833 H 0 0 0 0 0 0 0.2837 -0.0793 2.4840 H 0 0 0 0 0 0 1.4684 1.1916 2.3634 H 0 0 0 0 0 0 -0.1312 2.6585 1.2026 H 0 0 0 0 0 0 0.0477 -0.1119 -0.0656 H 0 0 0 0 0 0 1.2302 1.1621 -0.1979 H 0 0 0 0 0 0 -0.3487 2.6163 -1.3878 H 0 0 0 0 0 0 -0.2272 1.0764 -2.2159 H 0 0 0 0 0 0 -2.4518 3.0655 0.0431 H 0 0 0 0 0 0 -3.6608 1.7996 0.1620 H 0 0 0 0 0 0 -2.2623 1.9319 2.2053 H 0 0 0 0 0 0 -2.1303 0.3660 1.4534 H 0 0 0 0 0 0 -2.4364 1.0571 -3.2238 H 0 0 0 0 0 0 -3.8562 1.2330 -2.2347 H 0 0 0 0 0 0 -4.0187 2.4628 -4.5856 H 0 0 0 0 0 0 -4.8292 3.7823 -3.7162 H 0 0 0 0 0 0 -5.3256 3.6384 -6.1588 H 0 0 0 0 0 0 -6.2675 4.7780 -8.1167 H 0 0 0 0 0 0 -3.0684 7.6473 -8.0373 H 0 0 0 0 0 0 -2.0983 6.5545 -6.0761 H 0 0 0 0 0 0 -1.8580 2.6640 8.0364 H 0 0 0 0 0 0 -1.0388 4.1114 7.6763 H 0 0 0 0 0 0 -2.0552 1.3539 -1.1596 N 0 3 0 0 0 0 -2.1565 0.3587 -1.0093 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00841659 > 14_S_20_13_16_15 > 49.388 > 7.1978e-05 > 1 > 14_S_20_13_16_15 > 14_S_20_13_16_15 > ZINC00841659-518 $$$$ ZINC00843787 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6975 0.2476 -0.5333 C 0 0 0 0 0 0 0.6011 1.1428 -0.4755 O 0 0 0 0 0 0 -0.0677 1.2899 0.6821 C 0 0 0 0 0 0 0.2203 0.6823 1.7148 O 0 0 0 0 0 0 -1.1943 2.2643 0.5878 C 0 0 0 0 0 0 -1.4975 2.9452 -0.6155 C 0 0 0 0 0 0 -2.5685 3.8594 -0.6709 C 0 0 0 0 0 0 -3.3577 4.1116 0.4742 C 0 0 0 0 0 0 -3.0568 3.4337 1.6744 C 0 0 0 0 0 0 -1.9858 2.5194 1.7303 C 0 0 0 0 0 0 -4.4818 5.0608 0.4451 C 0 0 0 0 0 0 -4.8042 5.7077 -0.6175 N 0 0 0 0 0 0 -5.8566 6.5562 -0.5318 N 0 0 0 0 0 0 -6.3179 7.3023 -1.5472 C 0 0 0 0 0 0 -5.8235 7.2896 -2.6730 O 0 0 0 0 0 0 -7.5186 8.2041 -1.2631 C 0 0 0 0 0 0 -8.1564 8.1283 0.4491 S 0 0 0 0 0 0 -9.4722 9.2805 0.2994 C 0 0 0 0 0 0 -10.2458 9.5495 1.3604 N 0 0 0 0 0 0 -10.1242 9.1268 2.2642 H 0 0 0 0 0 0 -11.1863 10.4788 0.9558 C 0 0 0 0 0 0 -12.2505 11.1410 1.5933 C 0 0 0 0 0 0 -13.0263 12.0532 0.8497 C 0 0 0 0 0 0 -12.7328 12.2914 -0.5102 C 0 0 0 0 0 0 -11.6616 11.6202 -1.1392 C 0 0 0 0 0 0 -10.8712 10.7032 -0.4164 C 0 0 0 0 0 0 -9.7874 9.9391 -0.8131 N 0 0 0 0 0 0 2.1247 0.2471 -1.5359 H 0 0 0 0 0 0 2.4774 0.5427 0.1700 H 0 0 0 0 0 0 1.3817 -0.7692 -0.2963 H 0 0 0 0 0 0 -0.9150 2.7767 -1.5100 H 0 0 0 0 0 0 -2.7801 4.3671 -1.6021 H 0 0 0 0 0 0 -3.6452 3.6091 2.5635 H 0 0 0 0 0 0 -1.7723 2.0104 2.6603 H 0 0 0 0 0 0 -5.0471 5.2051 1.3673 H 0 0 0 0 0 0 -6.3206 6.6258 0.3624 H 0 0 0 0 0 0 -7.2330 9.2309 -1.4936 H 0 0 0 0 0 0 -8.3168 7.9333 -1.9548 H 0 0 0 0 0 0 -12.4745 10.9585 2.6333 H 0 0 0 0 0 0 -13.8500 12.5738 1.3205 H 0 0 0 0 0 0 -13.3322 12.9927 -1.0749 H 0 0 0 0 0 0 -11.4345 11.8000 -2.1786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00843787 > -19.4729 > 0.000154207 > 1 > ZINC00843787-519 $$$$ ZINC00843787 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.1327 3.8993 0.3749 C 0 0 0 0 0 0 0.7175 3.9608 0.3290 O 0 0 0 0 0 0 0.0337 2.9382 -0.2148 C 0 0 0 0 0 0 0.5708 1.9354 -0.6869 O 0 0 0 0 0 0 -1.4451 3.1427 -0.1887 C 0 0 0 0 0 0 -2.0323 4.3098 0.3555 C 0 0 0 0 0 0 -3.4326 4.4698 0.3645 C 0 0 0 0 0 0 -4.2735 3.4667 -0.1695 C 0 0 0 0 0 0 -3.6894 2.3025 -0.7118 C 0 0 0 0 0 0 -2.2895 2.1429 -0.7216 C 0 0 0 0 0 0 -5.7387 3.6042 -0.1736 C 0 0 0 0 0 0 -6.3325 4.6503 0.2824 N 0 0 0 0 0 0 -7.6852 4.6712 0.2338 N 0 0 0 0 0 0 -8.4213 5.6982 0.6805 C 0 0 0 0 0 0 -7.9392 6.7255 1.1655 O 0 0 0 0 0 0 -9.9384 5.6038 0.5290 C 0 0 0 0 0 0 -10.5921 6.6284 -0.8305 S 0 0 0 0 0 0 -10.2739 8.3254 -0.4604 C 0 0 0 0 0 0 -9.2968 8.8260 0.3356 N 0 0 0 0 0 0 -8.6092 8.2191 0.8011 H 0 0 0 0 0 0 -9.3731 10.2137 0.3599 C 0 0 0 0 0 0 -8.6060 11.1698 1.0179 C 0 0 0 0 0 0 -8.9685 12.5190 0.8135 C 0 0 0 0 0 0 -10.0533 12.8721 -0.0175 C 0 0 0 0 0 0 -10.8235 11.8919 -0.6818 C 0 0 0 0 0 0 -10.4570 10.5650 -0.4726 C 0 0 0 0 0 0 2.5296 4.7997 0.8434 H 0 0 0 0 0 0 2.4657 3.0377 0.9552 H 0 0 0 0 0 0 2.5514 3.8245 -0.6296 H 0 0 0 0 0 0 -1.4168 5.0941 0.7728 H 0 0 0 0 0 0 -3.8544 5.3701 0.7883 H 0 0 0 0 0 0 -4.3077 1.5189 -1.1260 H 0 0 0 0 0 0 -1.8618 1.2425 -1.1417 H 0 0 0 0 0 0 -6.3205 2.7764 -0.5830 H 0 0 0 0 0 0 -8.1241 3.8548 -0.1677 H 0 0 0 0 0 0 -10.2339 4.5675 0.3620 H 0 0 0 0 0 0 -10.4057 5.9129 1.4647 H 0 0 0 0 0 0 -7.7711 10.9105 1.6561 H 0 0 0 0 0 0 -8.4023 13.3026 1.3037 H 0 0 0 0 0 0 -10.2965 13.9204 -0.1471 H 0 0 0 0 0 0 -11.6502 12.1824 -1.3164 H 0 0 0 0 0 0 -10.9827 9.3701 -0.9626 N 0 3 0 0 0 0 -11.7638 9.2572 -1.5954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00843787 > 1.67857 > 0.000144217 > 1 > ZINC00843787-520 $$$$ ZINC00846116 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.2032 -7.0170 -0.1453 C 0 0 0 0 0 0 -3.9869 -6.1002 0.0118 C 0 0 0 0 0 0 -4.4226 -4.7532 0.0752 O 0 0 0 0 0 0 -3.5050 -3.7714 0.2138 C 0 0 0 0 0 0 -2.2932 -3.9693 0.2907 O 0 0 0 0 0 0 -4.1129 -2.4335 0.2620 C 0 0 0 0 0 0 -3.5999 -1.1599 0.4079 C 0 0 0 0 0 0 -4.7346 -0.2783 0.3462 C 0 0 0 0 0 0 -5.8708 -1.0078 0.2150 C 0 0 0 0 0 0 -5.4865 -2.3237 0.1478 N 0 0 0 0 0 0 -6.0908 -3.1264 0.0347 H 0 0 0 0 0 0 -7.2603 -0.5076 0.1331 C 0 0 0 0 0 0 -7.3600 0.9641 0.5949 C 0 0 0 0 0 0 -6.0525 1.7909 0.5384 C 0 0 0 0 0 0 -4.8250 1.1968 0.4305 C 0 0 0 0 0 0 -3.3417 2.0976 0.3309 Cl 0 0 0 0 0 0 -6.1269 3.2615 0.6355 C 0 0 0 0 0 0 -7.1102 4.0656 0.8684 N 0 0 0 0 0 0 -8.3372 3.6106 1.2114 N 0 0 0 0 0 0 -9.4131 4.3809 1.4154 C 0 0 0 0 0 0 -9.4282 5.6007 1.2569 O 0 0 0 0 0 0 -10.6602 3.6250 1.7720 C 0 0 0 0 0 0 -10.6121 2.4382 2.5374 C 0 0 0 0 0 0 -11.8198 1.7896 2.8438 C 0 0 0 0 0 0 -13.0212 2.2381 2.4385 N 0 0 0 0 0 0 -13.0680 3.3778 1.7233 C 0 0 0 0 0 0 -11.9212 4.1031 1.3681 C 0 0 0 0 0 0 -2.1472 -0.7830 0.5936 C 0 0 0 0 0 0 -4.8954 -8.0615 -0.1967 H 0 0 0 0 0 0 -5.8860 -6.9115 0.6980 H 0 0 0 0 0 0 -5.7537 -6.7861 -1.0575 H 0 0 0 0 0 0 -3.3060 -6.2298 -0.8309 H 0 0 0 0 0 0 -3.4378 -6.3549 0.9196 H 0 0 0 0 0 0 -7.5897 -0.5809 -0.9044 H 0 0 0 0 0 0 -7.9342 -1.1371 0.7156 H 0 0 0 0 0 0 -7.6809 0.9634 1.6372 H 0 0 0 0 0 0 -8.1465 1.4279 -0.0004 H 0 0 0 0 0 0 -5.1697 3.7570 0.4910 H 0 0 0 0 0 0 -8.4286 2.6117 1.3087 H 0 0 0 0 0 0 -9.6843 2.0370 2.9161 H 0 0 0 0 0 0 -11.8203 0.8839 3.4322 H 0 0 0 0 0 0 -14.0481 3.7193 1.4244 H 0 0 0 0 0 0 -12.0043 5.0181 0.7977 H 0 0 0 0 0 0 -2.0362 -0.1154 1.4476 H 0 0 0 0 0 0 -1.5141 -1.6482 0.7798 H 0 0 0 0 0 0 -1.7717 -0.2784 -0.2965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00846116 > -14.63 > 4.73727e-05 > 1 > ZINC00846116-521 $$$$ ZINC00847493 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6965 -8.5992 1.5011 C 0 0 0 0 0 0 4.6510 -7.7563 0.8007 C 0 0 0 0 0 0 5.0250 -6.5760 0.1278 C 0 0 0 0 0 0 4.0514 -5.7908 -0.5192 C 0 0 0 0 0 0 2.6925 -6.1705 -0.4938 C 0 0 0 0 0 0 2.3240 -7.3589 0.1754 C 0 0 0 0 0 0 3.2967 -8.1449 0.8225 C 0 0 0 0 0 0 1.7924 -5.4043 -1.1428 N 0 0 0 0 0 0 0.5051 -4.9863 -0.8895 C 0 0 0 0 0 0 -0.1176 -5.4699 0.1741 N 0 0 0 0 0 0 -1.3397 -4.9912 0.3040 C 0 0 0 0 0 0 -1.9612 -4.1393 -0.4888 N 0 0 0 0 0 0 -1.1857 -3.7385 -1.4816 C 0 0 0 0 0 0 0.0528 -4.1195 -1.7733 N 0 0 0 0 0 0 -1.9399 -2.6394 -2.6583 S 0 0 0 0 0 0 -1.2648 -1.0921 -2.1777 C 0 0 0 0 0 0 -0.2772 -0.5042 -2.8692 N 0 0 0 0 0 0 0.1977 -0.8486 -3.6866 H 0 0 0 0 0 0 -0.0876 0.6387 -2.2014 C 0 0 0 0 0 0 -0.8978 0.7906 -1.1555 N 0 0 0 0 0 0 -1.6858 -0.3490 -1.1477 N 0 0 0 0 0 0 -2.0133 -5.4841 1.3982 N 0 0 0 0 0 0 -3.2671 -5.3740 1.8830 C 0 0 0 0 0 0 -3.9981 -4.1662 1.8188 C 0 0 0 0 0 0 -5.2967 -4.0880 2.3572 C 0 0 0 0 0 0 -5.8784 -5.2145 2.9721 C 0 0 0 0 0 0 -5.1494 -6.4179 3.0499 C 0 0 0 0 0 0 -3.8506 -6.4951 2.5109 C 0 0 0 0 0 0 -7.2745 -5.1285 3.5527 C 0 0 0 0 0 0 5.8062 -8.2774 2.5370 H 0 0 0 0 0 0 5.4144 -9.6525 1.4965 H 0 0 0 0 0 0 6.6650 -8.5090 1.0084 H 0 0 0 0 0 0 6.0597 -6.2662 0.1056 H 0 0 0 0 0 0 4.3615 -4.8895 -1.0271 H 0 0 0 0 0 0 1.2928 -7.6793 0.1980 H 0 0 0 0 0 0 2.9950 -9.0470 1.3342 H 0 0 0 0 0 0 2.1807 -4.8909 -1.9148 H 0 0 0 0 0 0 0.6516 1.3759 -2.4807 H 0 0 0 0 0 0 -1.4594 -6.1890 1.8540 H 0 0 0 0 0 0 -3.5716 -3.2865 1.3586 H 0 0 0 0 0 0 -5.8394 -3.1561 2.2949 H 0 0 0 0 0 0 -5.5817 -7.2873 3.5232 H 0 0 0 0 0 0 -3.3113 -7.4283 2.5805 H 0 0 0 0 0 0 -7.2302 -4.7993 4.5911 H 0 0 0 0 0 0 -7.8848 -4.4191 2.9929 H 0 0 0 0 0 0 -7.7717 -6.0983 3.5195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00847493 > -184.029 > 7.53739e-05 > 1 > ZINC00847493-522 $$$$ ZINC00849001 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.6480 -3.1156 2.7297 C 0 0 0 0 0 0 -6.3247 -3.2304 1.9662 C 0 0 0 0 0 0 -6.5276 -3.9125 0.6034 C 0 0 0 0 0 0 -5.8465 -1.9013 1.7848 O 0 0 0 0 0 0 -4.5187 -1.6772 1.4841 C 0 0 0 0 0 0 -3.5243 -2.6831 1.4000 C 0 0 0 0 0 0 -2.1921 -2.3461 1.0888 C 0 0 0 0 0 0 -1.8213 -1.0029 0.8683 C 0 0 0 0 0 0 -2.8153 0.0001 0.9361 C 0 0 0 0 0 0 -4.1465 -0.3395 1.2470 C 0 0 0 0 0 0 -0.3976 -0.6673 0.5267 C 0 0 0 0 0 0 0.2986 -1.4629 -0.1005 O 0 0 0 0 0 0 0.0384 0.4960 1.0387 N 0 0 0 0 0 0 1.3073 1.1231 0.9004 C 0 0 0 0 0 0 1.6280 2.1441 1.8181 C 0 0 0 0 0 0 2.8582 2.8233 1.7369 C 0 0 0 0 0 0 3.7908 2.4986 0.7225 C 0 0 0 0 0 0 3.4684 1.4798 -0.2015 C 0 0 0 0 0 0 2.2370 0.8020 -0.1176 C 0 0 0 0 0 0 4.5801 1.0538 -1.4565 Cl 0 0 0 0 0 0 5.0559 3.1303 0.5721 N 0 0 0 0 0 0 5.5851 4.1913 1.1980 C 0 0 0 0 0 0 5.0286 4.8462 2.0776 O 0 0 0 0 0 0 6.9423 4.5495 0.7416 C 0 0 0 0 0 0 7.7805 5.5537 1.1428 C 0 0 0 0 0 0 8.9660 5.4326 0.3646 C 0 0 0 0 0 0 8.7671 4.3608 -0.4584 C 0 0 0 0 0 0 7.5401 3.8109 -0.2425 O 0 0 0 0 0 0 -8.3768 -2.5280 2.1707 H 0 0 0 0 0 0 -8.0816 -4.0976 2.9195 H 0 0 0 0 0 0 -7.4980 -2.6273 3.6928 H 0 0 0 0 0 0 -5.6439 -3.8107 2.5895 H 0 0 0 0 0 0 -7.2262 -3.3485 -0.0150 H 0 0 0 0 0 0 -5.5949 -3.9959 0.0467 H 0 0 0 0 0 0 -6.9272 -4.9194 0.7247 H 0 0 0 0 0 0 -3.7534 -3.7244 1.5622 H 0 0 0 0 0 0 -1.4465 -3.1263 1.0193 H 0 0 0 0 0 0 -2.5748 1.0341 0.7368 H 0 0 0 0 0 0 -4.8995 0.4336 1.2975 H 0 0 0 0 0 0 -0.6267 0.9560 1.6388 H 0 0 0 0 0 0 0.9373 2.4152 2.6037 H 0 0 0 0 0 0 3.0603 3.5878 2.4712 H 0 0 0 0 0 0 2.0279 0.0407 -0.8538 H 0 0 0 0 0 0 5.6535 2.7402 -0.1439 H 0 0 0 0 0 0 7.5543 6.2831 1.9076 H 0 0 0 0 0 0 9.8512 6.0512 0.4025 H 0 0 0 0 0 0 9.3644 3.8777 -1.2191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC00849001 > 9.03942 > 5.83524e-05 > 1 > ZINC00849001-523 $$$$ ZINC00849599 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.2306 5.1919 1.0801 C 0 0 0 0 0 0 -1.1950 4.2814 1.8138 C 0 0 0 0 0 0 -2.3818 3.8493 1.1967 C 0 0 0 0 0 0 -3.2916 3.0148 1.8773 C 0 0 0 0 0 0 -3.0079 2.5889 3.2080 C 0 0 0 0 0 0 -1.8037 3.0305 3.8248 C 0 0 0 0 0 0 -0.9110 3.8657 3.1254 C 0 0 0 0 0 0 -1.3725 2.6316 5.4523 Cl 0 0 0 0 0 0 -4.1640 1.5746 4.1847 S 0 0 0 0 0 0 -5.3701 1.2269 3.4198 O 0 0 0 0 0 0 -3.4332 0.5157 4.8935 O 0 0 0 0 0 0 -4.7116 2.6880 5.3739 N 0 0 1 0 0 0 -5.5726 3.6496 4.8630 N 0 0 0 0 0 0 -5.0791 4.9102 4.5552 C 0 0 0 0 0 0 -3.9291 5.4137 5.0584 C 0 0 0 0 0 0 -3.3859 6.7040 4.6073 C 0 0 0 0 0 0 -2.3824 7.2093 5.1037 O 0 0 0 0 0 0 -4.0661 7.3966 3.4286 C 0 0 0 0 0 0 -5.5851 7.1494 3.4322 C 0 0 2 0 0 0 -5.9810 7.6235 4.3325 H 0 0 0 0 0 0 -5.9244 5.6463 3.5247 C 0 0 0 0 0 0 -6.2557 7.8050 2.2331 C 0 0 0 0 0 0 -5.9122 7.4203 0.9177 C 0 0 0 0 0 0 -6.5371 8.0298 -0.1874 C 0 0 0 0 0 0 -7.5085 9.0285 0.0148 C 0 0 0 0 0 0 -7.8547 9.4167 1.3230 C 0 0 0 0 0 0 -7.2307 8.8069 2.4287 C 0 0 0 0 0 0 -4.7273 2.6069 1.0051 Cl 0 0 0 0 0 0 0.6337 4.6259 0.7311 H 0 0 0 0 0 0 0.1237 5.9863 1.7385 H 0 0 0 0 0 0 -0.7033 5.6602 0.2160 H 0 0 0 0 0 0 -2.6119 4.1655 0.1888 H 0 0 0 0 0 0 -0.0063 4.1994 3.6148 H 0 0 0 0 0 0 -5.1214 2.1654 6.1486 H 0 0 0 0 0 0 -6.3728 3.3308 4.3215 H 0 0 0 0 0 0 -3.3468 4.8697 5.7877 H 0 0 0 0 0 0 -3.6155 7.0193 2.5114 H 0 0 0 0 0 0 -3.8566 8.4655 3.4728 H 0 0 0 0 0 0 -5.7415 5.1658 2.5626 H 0 0 0 0 0 0 -6.9870 5.5177 3.7377 H 0 0 0 0 0 0 -5.1699 6.6541 0.7481 H 0 0 0 0 0 0 -6.2721 7.7306 -1.1911 H 0 0 0 0 0 0 -7.9883 9.4961 -0.8328 H 0 0 0 0 0 0 -8.6003 10.1830 1.4789 H 0 0 0 0 0 0 -7.5070 9.1150 3.4268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00849599 > 19_S_22_18_21_20 > 25.9614 > 6.91552e-05 > 1 > 12_R_9_13_34 > 19_S_22_18_21_20 > 12_R_9_13_34 > 19_S_22_18_21_20 > ZINC00849599-524 $$$$ ZINC00849600 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0552 5.0256 1.2377 C 0 0 0 0 0 0 -1.1673 4.2156 1.8733 C 0 0 0 0 0 0 -2.3958 4.0455 1.2119 C 0 0 0 0 0 0 -3.4448 3.3150 1.8062 C 0 0 0 0 0 0 -3.2626 2.7253 3.0915 C 0 0 0 0 0 0 -2.0169 2.9064 3.7557 C 0 0 0 0 0 0 -0.9849 3.6438 3.1435 C 0 0 0 0 0 0 -1.6948 2.3015 5.3445 Cl 0 0 0 0 0 0 -4.5894 1.8274 3.9593 S 0 0 0 0 0 0 -5.8118 1.7366 3.1480 O 0 0 0 0 0 0 -4.0531 0.6117 4.5856 O 0 0 0 0 0 0 -4.9922 2.9104 5.2318 N 0 0 1 0 0 0 -5.6838 4.0311 4.7929 N 0 0 0 0 0 0 -4.9906 5.2145 4.5770 C 0 0 0 0 0 0 -3.7843 5.4929 5.1226 C 0 0 0 0 0 0 -3.0409 6.7149 4.7749 C 0 0 0 0 0 0 -1.8908 6.9187 5.1554 O 0 0 0 0 0 0 -3.7325 7.7519 3.8916 C 0 0 0 0 0 0 -4.6627 7.0717 2.8702 C 0 0 1 0 0 0 -4.0313 6.4540 2.2287 H 0 0 0 0 0 0 -5.6664 6.1302 3.5650 C 0 0 0 0 0 0 -5.3665 8.0793 1.9734 C 0 0 0 0 0 0 -6.1440 9.1194 2.5292 C 0 0 0 0 0 0 -6.7956 10.0450 1.6911 C 0 0 0 0 0 0 -6.6765 9.9353 0.2927 C 0 0 0 0 0 0 -5.9066 8.8981 -0.2673 C 0 0 0 0 0 0 -5.2544 7.9725 0.5701 C 0 0 0 0 0 0 -4.9129 3.2437 0.8964 Cl 0 0 0 0 0 0 0.9136 4.5564 1.4134 H 0 0 0 0 0 0 -0.0302 6.0295 1.6634 H 0 0 0 0 0 0 -0.1938 5.1146 0.1596 H 0 0 0 0 0 0 -2.5506 4.4913 0.2393 H 0 0 0 0 0 0 -0.0511 3.7832 3.6704 H 0 0 0 0 0 0 -5.4968 2.3950 5.9536 H 0 0 0 0 0 0 -6.5106 3.8819 4.2190 H 0 0 0 0 0 0 -3.3094 4.8153 5.8170 H 0 0 0 0 0 0 -4.2902 8.4291 4.5373 H 0 0 0 0 0 0 -2.9759 8.3460 3.3788 H 0 0 0 0 0 0 -6.2084 5.5487 2.8168 H 0 0 0 0 0 0 -6.4113 6.7186 4.1030 H 0 0 0 0 0 0 -6.2482 9.2126 3.6003 H 0 0 0 0 0 0 -7.3886 10.8390 2.1215 H 0 0 0 0 0 0 -7.1773 10.6448 -0.3501 H 0 0 0 0 0 0 -5.8179 8.8115 -1.3406 H 0 0 0 0 0 0 -4.6709 7.1791 0.1259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00849600 > 19_R_22_18_21_20 > 25.4048 > 8.29337e-05 > 1 > 12_R_9_13_34 > 19_R_22_18_21_20 > 12_R_9_13_34 > 19_R_22_18_21_20 > ZINC00849600-525 $$$$ ZINC00849658 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.7484 4.1309 -4.2090 C 0 0 0 0 0 0 -2.3575 3.6067 -3.8895 C 0 0 0 0 0 0 -1.3948 3.8691 -4.6107 O 0 0 0 0 0 0 -2.3383 2.8503 -2.7751 O 0 0 0 0 0 0 -1.1377 2.3724 -2.3149 C 0 0 0 0 0 0 -0.7625 1.0469 -2.6125 C 0 0 0 0 0 0 0.4532 0.5292 -2.1306 C 0 0 0 0 0 0 1.2953 1.3284 -1.3267 C 0 0 0 0 0 0 0.9145 2.6533 -1.0264 C 0 0 0 0 0 0 -0.3095 3.1849 -1.5054 C 0 0 0 0 0 0 -0.7546 4.4603 -1.2238 O 0 0 0 0 0 0 0.1155 5.3429 -0.5311 C 0 0 0 0 0 0 2.5807 0.8180 -0.8150 C 0 0 0 0 0 0 2.7638 -0.3048 -0.2081 N 0 0 0 0 0 0 1.7004 -1.0837 0.1200 N 0 0 0 0 0 0 1.7986 -2.2868 0.7004 C 0 0 0 0 0 0 2.8678 -2.8315 0.9828 O 0 0 0 0 0 0 0.4839 -3.0040 1.0128 C 0 0 0 0 0 0 0.7125 -4.3096 1.6087 N 0 0 0 0 0 0 -0.1848 -5.2236 2.0199 C 0 0 0 0 0 0 -1.5742 -4.9969 1.9019 C 0 0 0 0 0 0 -2.4928 -5.9711 2.3405 C 0 0 0 0 0 0 -2.0282 -7.1773 2.8993 C 0 0 0 0 0 0 -0.6450 -7.4079 3.0190 C 0 0 0 0 0 0 0.2734 -6.4339 2.5805 C 0 0 0 0 0 0 -0.0176 -9.0378 3.7739 Br 0 0 0 0 0 0 -4.1147 4.7461 -3.3876 H 0 0 0 0 0 0 -3.7246 4.7373 -5.1142 H 0 0 0 0 0 0 -4.4384 3.3018 -4.3623 H 0 0 0 0 0 0 -1.4035 0.4334 -3.2287 H 0 0 0 0 0 0 0.7446 -0.4782 -2.3948 H 0 0 0 0 0 0 1.5735 3.2464 -0.4107 H 0 0 0 0 0 0 0.3204 4.9889 0.4800 H 0 0 0 0 0 0 1.0564 5.4785 -1.0663 H 0 0 0 0 0 0 -0.3583 6.3209 -0.4470 H 0 0 0 0 0 0 3.4525 1.4577 -0.9581 H 0 0 0 0 0 0 0.7915 -0.6978 -0.0832 H 0 0 0 0 0 0 -0.1017 -2.3889 1.6973 H 0 0 0 0 0 0 -0.0867 -3.1200 0.0905 H 0 0 0 0 0 0 1.7091 -4.4906 1.7116 H 0 0 0 0 0 0 -1.9499 -4.0784 1.4766 H 0 0 0 0 0 0 -3.5540 -5.7925 2.2482 H 0 0 0 0 0 0 -2.7289 -7.9270 3.2370 H 0 0 0 0 0 0 1.3310 -6.6281 2.6802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00849658 > 11.2258 > 0.000111344 > 1 > ZINC00849658-526 $$$$ ZINC00849659 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.1269 18.3364 1.1934 C 0 0 0 0 0 0 -2.2586 16.8328 1.3760 C 0 0 0 0 0 0 -2.5362 16.3453 2.4722 O 0 0 0 0 0 0 -2.0316 16.1570 0.2330 O 0 0 0 0 0 0 -2.1788 14.7929 0.2217 C 0 0 0 0 0 0 -1.0317 13.9770 0.2778 C 0 0 0 0 0 0 -1.1545 12.5763 0.2440 C 0 0 0 0 0 0 -2.4291 11.9760 0.1407 C 0 0 0 0 0 0 -3.5748 12.7980 0.0640 C 0 0 0 0 0 0 -3.4624 14.2113 0.0957 C 0 0 0 0 0 0 -4.5400 15.0685 0.0018 O 0 0 0 0 0 0 -5.8479 14.5181 0.0352 C 0 0 0 0 0 0 -2.5899 10.5133 0.1051 C 0 0 0 0 0 0 -1.5834 9.7151 0.1382 N 0 0 0 0 0 0 -1.8372 8.3847 0.1039 N 0 0 0 0 0 0 -0.8848 7.4422 0.1220 C 0 0 0 0 0 0 0.3235 7.6841 0.1673 O 0 0 0 0 0 0 -1.3587 5.9880 0.0817 C 0 0 0 0 0 0 -0.2423 5.0578 0.1043 N 0 0 0 0 0 0 -0.2598 3.7133 0.0825 C 0 0 0 0 0 0 0.9638 3.0135 0.1153 C 0 0 0 0 0 0 0.9790 1.6048 0.0937 C 0 0 0 0 0 0 -0.2318 0.8877 0.0390 C 0 0 0 0 0 0 -1.4564 1.5808 0.0061 C 0 0 0 0 0 0 -1.4714 2.9890 0.0278 C 0 0 0 0 0 0 -3.0935 0.6140 -0.0680 Br 0 0 0 0 0 0 -2.8497 18.6889 0.4582 H 0 0 0 0 0 0 -2.3113 18.8489 2.1372 H 0 0 0 0 0 0 -1.1242 18.5878 0.8494 H 0 0 0 0 0 0 -0.0535 14.4278 0.3563 H 0 0 0 0 0 0 -0.2625 11.9671 0.2985 H 0 0 0 0 0 0 -4.5402 12.3255 -0.0267 H 0 0 0 0 0 0 -6.5777 15.3277 0.0284 H 0 0 0 0 0 0 -6.0402 13.8949 -0.8390 H 0 0 0 0 0 0 -6.0129 13.9343 0.9418 H 0 0 0 0 0 0 -3.6041 10.1147 0.0479 H 0 0 0 0 0 0 -2.8068 8.1133 0.0650 H 0 0 0 0 0 0 -1.9455 5.8301 -0.8241 H 0 0 0 0 0 0 -2.0054 5.8009 0.9400 H 0 0 0 0 0 0 0.6446 5.5557 0.1448 H 0 0 0 0 0 0 1.9005 3.5512 0.1574 H 0 0 0 0 0 0 1.9202 1.0754 0.1191 H 0 0 0 0 0 0 -0.2247 -0.1924 0.0222 H 0 0 0 0 0 0 -2.4220 3.4985 0.0018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00849659 > 5.7216 > 7.01841e-05 > 1 > ZINC00849659-527 $$$$ ZINC00850071 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.2090 2.9248 -0.3419 C 0 0 0 0 0 0 -3.7014 3.1885 -0.2822 C 0 0 0 0 0 0 -2.7672 1.6380 -0.1312 S 0 0 0 0 0 0 -1.1217 2.2819 -0.0628 C 0 0 0 0 0 0 -0.8230 3.5799 -0.1939 N 0 0 0 0 0 0 0.5581 3.6059 -0.0547 C 0 0 0 0 0 0 1.0420 2.3596 0.1462 C 0 0 0 0 0 0 -0.0412 1.4850 0.1295 N 0 0 0 0 0 0 -0.0277 0.0351 0.2979 C 0 0 0 0 0 0 0.0009 -0.4008 1.7722 C 0 0 1 0 0 0 0.9582 -0.1154 2.2152 H 0 0 0 0 0 0 -1.0235 0.2475 2.4949 O 0 0 0 0 0 0 -0.1516 -1.7839 1.7916 O 0 0 0 0 0 0 0.2405 -2.4939 2.9132 C 0 0 0 0 0 0 0.5294 -1.8924 4.1651 C 0 0 0 0 0 0 0.9206 -2.6743 5.2679 C 0 0 0 0 0 0 1.0268 -4.0703 5.1424 C 0 0 0 0 0 0 0.7369 -4.6888 3.9111 C 0 0 0 0 0 0 0.3420 -3.9030 2.7969 C 0 0 0 0 0 0 0.0552 -4.5454 1.5707 C 0 0 0 0 0 0 0.1589 -5.9452 1.4540 C 0 0 0 0 0 0 0.5512 -6.7177 2.5629 C 0 0 0 0 0 0 0.8398 -6.0904 3.7896 C 0 0 0 0 0 0 2.4643 2.0939 0.3476 C 0 0 0 0 0 0 2.9123 0.9690 0.5527 O 0 0 0 0 0 0 3.2291 3.2003 0.2942 N 0 0 0 0 0 0 4.2183 3.0727 0.4247 H 0 0 0 0 0 0 2.8126 4.4778 0.0894 C 0 0 0 0 0 0 3.6381 5.3883 0.0677 O 0 0 0 0 0 0 1.4706 4.6943 -0.0854 N 0 0 0 0 0 0 0.9673 6.0510 -0.3039 C 0 0 0 0 0 0 -5.4650 2.3003 -1.1982 H 0 0 0 0 0 0 -5.5553 2.4180 0.5592 H 0 0 0 0 0 0 -5.7637 3.8589 -0.4329 H 0 0 0 0 0 0 -3.4677 3.8307 0.5680 H 0 0 0 0 0 0 -3.3786 3.7149 -1.1814 H 0 0 0 0 0 0 -0.9028 -0.3996 -0.1852 H 0 0 0 0 0 0 0.8388 -0.3859 -0.2126 H 0 0 0 0 0 0 -1.8515 -0.0074 2.1126 H 0 0 0 0 0 0 0.4459 -0.8263 4.3107 H 0 0 0 0 0 0 1.1354 -2.2002 6.2144 H 0 0 0 0 0 0 1.3270 -4.6622 5.9948 H 0 0 0 0 0 0 -0.2467 -3.9678 0.7097 H 0 0 0 0 0 0 -0.0628 -6.4252 0.5119 H 0 0 0 0 0 0 0.6308 -7.7914 2.4731 H 0 0 0 0 0 0 1.1401 -6.6905 4.6360 H 0 0 0 0 0 0 1.2123 6.6888 0.5464 H 0 0 0 0 0 0 1.4209 6.4868 -1.1951 H 0 0 0 0 0 0 -0.1142 6.0786 -0.4369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00850071 > 10_S_13_12_9_11 > -34.038 > 0.000126611 > 1 > 10_S_13_12_9_11 > 10_S_13_12_9_11 > ZINC00850071-528 $$$$ ZINC00850111 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.9134 6.1068 0.6299 C 0 0 0 0 0 0 9.6665 5.3611 0.1898 C 0 0 0 0 0 0 9.5984 4.8385 -1.1176 C 0 0 0 0 0 0 8.4547 4.1440 -1.5531 C 0 0 0 0 0 0 7.3543 3.9662 -0.6825 C 0 0 0 0 0 0 7.4297 4.4835 0.6280 C 0 0 0 0 0 0 8.5740 5.1808 1.0698 C 0 0 0 0 0 0 8.6140 5.7278 2.4857 C 0 0 0 0 0 0 6.1670 3.2672 -1.0336 N 0 0 0 0 0 0 5.7166 2.8653 -2.2354 C 0 0 0 0 0 0 6.2972 3.0556 -3.3003 O 0 0 0 0 0 0 4.3781 2.1271 -2.2538 C 0 0 0 0 0 0 3.5254 2.0339 -0.6420 S 0 0 0 0 0 0 2.1028 1.1441 -1.1610 C 0 0 0 0 0 0 1.7974 0.6797 -2.3730 N 0 0 0 0 0 0 0.5783 0.0603 -2.2346 N 0 0 0 0 0 0 0.2320 0.1937 -0.9463 C 0 0 0 0 0 0 1.1644 0.8727 -0.2221 O 0 0 0 0 0 0 -0.9805 -0.2896 -0.2719 C 0 0 0 0 0 0 -1.1469 -0.0347 1.1110 C 0 0 0 0 0 0 -2.2933 -0.4797 1.7968 C 0 0 0 0 0 0 -3.2920 -1.1882 1.1062 C 0 0 0 0 0 0 -3.1417 -1.4495 -0.2675 C 0 0 0 0 0 0 -1.9979 -1.0078 -0.9615 C 0 0 0 0 0 0 -1.9257 -1.3013 -2.2958 O 0 0 0 0 0 0 11.3759 5.6084 1.4819 H 0 0 0 0 0 0 11.6522 6.1541 -0.1705 H 0 0 0 0 0 0 10.6659 7.1290 0.9162 H 0 0 0 0 0 0 10.4259 4.9644 -1.8004 H 0 0 0 0 0 0 8.4522 3.7531 -2.5590 H 0 0 0 0 0 0 6.5990 4.3497 1.3051 H 0 0 0 0 0 0 9.4455 5.2918 3.0397 H 0 0 0 0 0 0 8.7356 6.8111 2.4724 H 0 0 0 0 0 0 7.6960 5.5017 3.0284 H 0 0 0 0 0 0 5.5321 3.0652 -0.2754 H 0 0 0 0 0 0 4.5531 1.1172 -2.6265 H 0 0 0 0 0 0 3.7266 2.6229 -2.9744 H 0 0 0 0 0 0 -0.3925 0.5078 1.6620 H 0 0 0 0 0 0 -2.4065 -0.2776 2.8527 H 0 0 0 0 0 0 -4.1739 -1.5322 1.6272 H 0 0 0 0 0 0 -3.9109 -1.9943 -0.7963 H 0 0 0 0 0 0 -1.1350 -0.9804 -2.7178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC00850111 > 0.715914 > 0.000118427 > 1 > ZINC00850111-529 $$$$ ZINC00850241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.1151 6.5244 -2.8460 C 0 0 0 0 0 0 8.8570 7.5578 -2.0190 C 0 0 0 0 0 0 9.9175 8.2219 -2.5065 C 0 0 0 0 0 0 8.3377 7.7957 -0.6094 C 0 0 0 0 0 0 7.0096 8.4013 -0.5899 N 0 0 0 0 0 0 6.6859 9.7546 -0.6765 C 0 0 0 0 0 0 7.5509 10.9285 -0.7996 C 0 0 0 0 0 0 8.7778 10.8653 -0.8297 O 0 0 0 0 0 0 6.8739 12.0897 -0.8702 N 0 0 0 0 0 0 7.4224 12.9277 -0.9586 H 0 0 0 0 0 0 5.5264 12.2597 -0.8324 C 0 0 0 0 0 0 5.0584 13.3941 -0.9094 O 0 0 0 0 0 0 4.7427 11.1439 -0.7076 N 0 0 0 0 0 0 5.3357 9.8551 -0.6300 C 0 0 0 0 0 0 4.7514 8.6019 -0.5122 N 0 0 0 0 0 0 5.8056 7.7827 -0.4985 C 0 0 0 0 0 0 5.7372 6.3949 -0.4103 N 0 0 0 0 0 0 4.5597 5.7808 -0.3489 N 0 0 0 0 0 0 4.5583 4.4970 -0.3137 C 0 0 0 0 0 0 3.3673 3.6775 -0.2483 C 0 0 0 0 0 0 3.4609 2.3299 -0.1975 C 0 0 0 0 0 0 2.3749 1.3352 -0.1791 C 0 0 0 0 0 0 2.5081 0.2050 0.6562 C 0 0 0 0 0 0 1.4932 -0.7702 0.7132 C 0 0 0 0 0 0 0.3320 -0.6245 -0.0683 C 0 0 0 0 0 0 0.1900 0.4967 -0.9070 C 0 0 0 0 0 0 1.2064 1.4702 -0.9617 C 0 0 0 0 0 0 1.6018 4.6022 -0.2001 Br 0 0 0 0 0 0 3.2855 11.2702 -0.6598 C 0 0 0 0 0 0 7.0814 6.8316 -3.0089 H 0 0 0 0 0 0 8.5779 6.3938 -3.8250 H 0 0 0 0 0 0 8.1161 5.5571 -2.3442 H 0 0 0 0 0 0 10.4386 8.9598 -1.9120 H 0 0 0 0 0 0 10.2834 8.0467 -3.5077 H 0 0 0 0 0 0 9.0232 8.4379 -0.0555 H 0 0 0 0 0 0 8.3233 6.8539 -0.0617 H 0 0 0 0 0 0 6.6079 5.8883 -0.4462 H 0 0 0 0 0 0 5.4878 3.9256 -0.3332 H 0 0 0 0 0 0 4.4473 1.8881 -0.1968 H 0 0 0 0 0 0 3.3905 0.0832 1.2672 H 0 0 0 0 0 0 1.6042 -1.6286 1.3596 H 0 0 0 0 0 0 -0.4488 -1.3701 -0.0247 H 0 0 0 0 0 0 -0.6988 0.6126 -1.5101 H 0 0 0 0 0 0 1.0841 2.3157 -1.6224 H 0 0 0 0 0 0 2.9844 11.9092 0.1713 H 0 0 0 0 0 0 2.9121 11.7154 -1.5827 H 0 0 0 0 0 0 2.7883 10.3083 -0.5321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00850241 > -12.0721 > 5.53792e-05 > 1 > ZINC00850241-530 $$$$ ZINC00850241 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.2983 6.6150 -2.9122 C 0 0 0 0 0 0 8.9827 7.6648 -2.0578 C 0 0 0 0 0 0 9.9959 8.4090 -2.5284 C 0 0 0 0 0 0 8.4612 7.8234 -0.6402 C 0 0 0 0 0 0 7.0949 8.3733 -0.6033 N 0 0 0 0 0 0 6.6993 9.6874 -0.6730 C 0 0 0 0 0 0 7.4751 10.9590 -0.7862 C 0 0 0 0 0 0 8.7000 10.9847 -0.8141 O 0 0 0 0 0 0 6.7086 12.0630 -0.8463 N 0 0 0 0 0 0 7.1963 12.9419 -0.9269 H 0 0 0 0 0 0 5.3559 12.1358 -0.8076 C 0 0 0 0 0 0 4.8010 13.2245 -0.8740 O 0 0 0 0 0 0 4.6530 10.9679 -0.6927 N 0 0 0 0 0 0 5.3502 9.7329 -0.6288 C 0 0 0 0 0 0 5.9722 7.6304 -0.5165 C 0 0 0 0 0 0 5.8986 6.2997 -0.4429 N 0 0 0 0 0 0 4.7230 5.6836 -0.3856 N 0 0 0 0 0 0 4.6936 4.3971 -0.3248 C 0 0 0 0 0 0 3.4614 3.6454 -0.2631 C 0 0 0 0 0 0 3.4712 2.2971 -0.1765 C 0 0 0 0 0 0 2.3232 1.3754 -0.1510 C 0 0 0 0 0 0 2.3704 0.2625 0.7162 C 0 0 0 0 0 0 1.2934 -0.6428 0.7826 C 0 0 0 0 0 0 0.1557 -0.4439 -0.0213 C 0 0 0 0 0 0 0.0992 0.6599 -0.8921 C 0 0 0 0 0 0 1.1773 1.5641 -0.9563 C 0 0 0 0 0 0 1.7610 4.6896 -0.2729 Br 0 0 0 0 0 0 3.1875 11.0069 -0.6443 C 0 0 0 0 0 0 7.2487 6.8613 -3.0711 H 0 0 0 0 0 0 8.7703 6.5360 -3.8928 H 0 0 0 0 0 0 8.3598 5.6355 -2.4377 H 0 0 0 0 0 0 10.4813 9.1559 -1.9150 H 0 0 0 0 0 0 10.3650 8.2881 -3.5373 H 0 0 0 0 0 0 9.1112 8.4869 -0.0669 H 0 0 0 0 0 0 8.4875 6.8630 -0.1239 H 0 0 0 0 0 0 6.7562 5.7574 -0.4566 H 0 0 0 0 0 0 5.6012 3.7905 -0.3160 H 0 0 0 0 0 0 4.4271 1.7925 -0.1463 H 0 0 0 0 0 0 3.2338 0.0969 1.3441 H 0 0 0 0 0 0 1.3386 -1.4901 1.4518 H 0 0 0 0 0 0 -0.6715 -1.1379 0.0286 H 0 0 0 0 0 0 -0.7714 0.8121 -1.5138 H 0 0 0 0 0 0 1.1186 2.3939 -1.6442 H 0 0 0 0 0 0 2.8474 11.6228 0.1910 H 0 0 0 0 0 0 2.7863 11.4470 -1.5597 H 0 0 0 0 0 0 2.7352 10.0226 -0.5281 H 0 0 0 0 0 0 4.9021 8.4450 -0.5284 N 0 3 0 0 0 0 3.9487 8.1069 -0.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 47 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00850241 > -7.44325 > 4.92335e-05 > 1 > ZINC00850241-531 $$$$ ZINC00850359 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.9458 4.5506 1.7380 C 0 0 0 0 0 0 9.1751 3.6167 0.8278 C 0 0 0 0 0 0 9.8352 2.5585 0.1752 C 0 0 0 0 0 0 9.1129 1.6897 -0.6624 C 0 0 0 0 0 0 7.7277 1.8715 -0.8580 C 0 0 0 0 0 0 7.0565 2.9392 -0.2113 C 0 0 0 0 0 0 7.7909 3.8015 0.6388 C 0 0 0 0 0 0 5.6560 3.0687 -0.4241 N 0 0 0 0 0 0 4.8315 4.1077 -0.2066 C 0 0 0 0 0 0 5.1771 5.1930 0.2534 O 0 0 0 0 0 0 3.3627 3.8965 -0.5738 C 0 0 0 0 0 0 3.0044 2.3440 -1.4711 S 0 0 0 0 0 0 1.2702 2.5464 -1.6713 C 0 0 0 0 0 0 0.5284 1.6499 -2.3200 N 0 0 0 0 0 0 0.8529 0.7968 -2.7515 H 0 0 0 0 0 0 -0.7635 2.0480 -2.3255 N 0 0 0 0 0 0 -0.6981 3.1948 -1.6556 C 0 0 0 0 0 0 0.5480 3.5631 -1.2179 N 0 0 0 0 0 0 -1.9155 4.0253 -1.4008 C 0 0 0 0 0 0 -1.5866 5.2320 -0.6619 N 0 0 0 0 0 0 -2.4008 6.2181 -0.2508 C 0 0 0 0 0 0 -3.7889 6.1890 -0.5104 C 0 0 0 0 0 0 -4.6157 7.2393 -0.0655 C 0 0 0 0 0 0 -4.0615 8.3239 0.6409 C 0 0 0 0 0 0 -2.6783 8.3565 0.9016 C 0 0 0 0 0 0 -1.8513 7.3065 0.4569 C 0 0 0 0 0 0 6.9793 0.9141 -1.7707 C 0 0 0 0 0 0 9.5412 5.5620 1.6854 H 0 0 0 0 0 0 9.8804 4.2079 2.7708 H 0 0 0 0 0 0 10.9979 4.5949 1.4552 H 0 0 0 0 0 0 10.8958 2.4066 0.3161 H 0 0 0 0 0 0 9.6328 0.8808 -1.1544 H 0 0 0 0 0 0 7.3072 4.6107 1.1645 H 0 0 0 0 0 0 5.2039 2.2816 -0.8637 H 0 0 0 0 0 0 3.0391 4.7420 -1.1819 H 0 0 0 0 0 0 2.7770 3.9233 0.3456 H 0 0 0 0 0 0 -2.3724 4.2889 -2.3553 H 0 0 0 0 0 0 -2.6389 3.4331 -0.8393 H 0 0 0 0 0 0 -0.5919 5.2749 -0.4630 H 0 0 0 0 0 0 -4.2356 5.3678 -1.0500 H 0 0 0 0 0 0 -5.6764 7.2115 -0.2671 H 0 0 0 0 0 0 -4.6959 9.1295 0.9820 H 0 0 0 0 0 0 -2.2492 9.1868 1.4430 H 0 0 0 0 0 0 -0.7919 7.3463 0.6647 H 0 0 0 0 0 0 6.4935 1.4599 -2.5801 H 0 0 0 0 0 0 7.6531 0.1840 -2.2197 H 0 0 0 0 0 0 6.2200 0.3680 -1.2104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00850359 > -27.4661 > 5.74625e-05 > 1 > ZINC00850359-532 $$$$ ZINC00852452 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.5182 5.3595 -1.0167 C 0 0 0 0 0 0 10.8175 6.2992 0.1394 C 0 0 0 0 0 0 12.1111 6.3090 0.6998 C 0 0 0 0 0 0 12.4156 7.1737 1.7656 C 0 0 0 0 0 0 11.4245 8.0255 2.2848 C 0 0 0 0 0 0 10.1233 8.0251 1.7410 C 0 0 0 0 0 0 9.8230 7.1726 0.6450 C 0 0 0 0 0 0 8.5254 7.1097 0.0794 N 0 0 0 0 0 0 7.9014 8.0781 -0.6092 C 0 0 0 0 0 0 8.3392 9.2218 -0.7181 O 0 0 0 0 0 0 6.5605 7.7110 -1.2646 C 0 0 1 0 0 0 5.8110 8.2118 -0.6512 H 0 0 0 0 0 0 6.4745 8.2677 -2.6985 C 0 0 0 0 0 0 6.2107 5.9127 -1.2440 S 0 0 0 0 0 0 4.4535 5.9370 -1.3348 C 0 0 0 0 0 0 3.6151 6.9732 -1.2880 N 0 0 0 0 0 0 2.3549 6.4363 -1.3958 N 0 0 0 0 0 0 2.5184 5.1099 -1.4976 C 0 0 0 0 0 0 3.8288 4.7409 -1.4617 O 0 0 0 0 0 0 1.4891 4.0707 -1.6349 C 0 0 0 0 0 0 1.8879 2.7155 -1.7320 C 0 0 0 0 0 0 0.9348 1.6875 -1.8645 C 0 0 0 0 0 0 -0.4347 2.0025 -1.9016 C 0 0 0 0 0 0 -0.8472 3.3437 -1.8063 C 0 0 0 0 0 0 0.0998 4.3785 -1.6736 C 0 0 0 0 0 0 -0.3806 5.6565 -1.5869 O 0 0 0 0 0 0 9.0782 8.9355 2.3644 C 0 0 0 0 0 0 10.1670 5.9232 -1.8817 H 0 0 0 0 0 0 11.4058 4.8037 -1.3193 H 0 0 0 0 0 0 9.7498 4.6396 -0.7351 H 0 0 0 0 0 0 12.8799 5.6560 0.3133 H 0 0 0 0 0 0 13.4094 7.1809 2.1893 H 0 0 0 0 0 0 11.6682 8.6786 3.1100 H 0 0 0 0 0 0 8.1102 6.1945 -0.0078 H 0 0 0 0 0 0 7.2215 7.8077 -3.3461 H 0 0 0 0 0 0 5.4938 8.0911 -3.1391 H 0 0 0 0 0 0 6.6428 9.3456 -2.7167 H 0 0 0 0 0 0 2.9347 2.4499 -1.7059 H 0 0 0 0 0 0 1.2543 0.6575 -1.9376 H 0 0 0 0 0 0 -1.1708 1.2179 -2.0031 H 0 0 0 0 0 0 -1.9007 3.5833 -1.8351 H 0 0 0 0 0 0 0.2988 6.3176 -1.5008 H 0 0 0 0 0 0 8.1069 8.4443 2.4164 H 0 0 0 0 0 0 9.3578 9.2191 3.3789 H 0 0 0 0 0 0 8.9755 9.8477 1.7764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00852452 > 11_R_14_9_13_12 > 3.26423 > 0.000109577 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC00852452-533 $$$$ ZINC00852453 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2404 11.4038 -3.1114 C 0 0 0 0 0 0 1.9363 12.2619 -1.8948 C 0 0 0 0 0 0 1.8170 13.6580 -2.0509 C 0 0 0 0 0 0 1.5427 14.4749 -0.9401 C 0 0 0 0 0 0 1.3746 13.8988 0.3315 C 0 0 0 0 0 0 1.4843 12.5036 0.5059 C 0 0 0 0 0 0 1.7902 11.6806 -0.6109 C 0 0 0 0 0 0 1.8825 10.2711 -0.4990 N 0 0 0 0 0 0 2.8205 9.5777 0.1648 C 0 0 0 0 0 0 3.6613 10.1010 0.8933 O 0 0 0 0 0 0 2.8006 8.0495 0.0014 C 0 0 2 0 0 0 2.4185 7.6787 0.9528 H 0 0 0 0 0 0 4.2233 7.4965 -0.2066 C 0 0 0 0 0 0 1.6799 7.4764 -1.3298 S 0 0 0 0 0 0 1.3356 5.8456 -0.7654 C 0 0 0 0 0 0 1.6810 5.2522 0.3779 N 0 0 0 0 0 0 1.1537 3.9851 0.3128 N 0 0 0 0 0 0 0.5221 3.9006 -0.8664 C 0 0 0 0 0 0 0.6049 5.0531 -1.5871 O 0 0 0 0 0 0 -0.2104 2.7588 -1.4304 C 0 0 0 0 0 0 -0.8044 2.8860 -2.7094 C 0 0 0 0 0 0 -1.5157 1.8170 -3.2874 C 0 0 0 0 0 0 -1.6427 0.6023 -2.5913 C 0 0 0 0 0 0 -1.0585 0.4599 -1.3199 C 0 0 0 0 0 0 -0.3450 1.5244 -0.7342 C 0 0 0 0 0 0 0.1936 1.3076 0.5045 O 0 0 0 0 0 0 1.2541 11.9274 1.8932 C 0 0 0 0 0 0 1.4231 10.7085 -3.3029 H 0 0 0 0 0 0 2.3805 12.0130 -4.0046 H 0 0 0 0 0 0 3.1546 10.8310 -2.9519 H 0 0 0 0 0 0 1.9390 14.1123 -3.0234 H 0 0 0 0 0 0 1.4563 15.5447 -1.0637 H 0 0 0 0 0 0 1.1549 14.5361 1.1756 H 0 0 0 0 0 0 1.3311 9.7258 -1.1440 H 0 0 0 0 0 0 4.6548 7.8578 -1.1405 H 0 0 0 0 0 0 4.8896 7.8001 0.6024 H 0 0 0 0 0 0 4.2303 6.4073 -0.2329 H 0 0 0 0 0 0 -0.7196 3.8100 -3.2626 H 0 0 0 0 0 0 -1.9638 1.9289 -4.2647 H 0 0 0 0 0 0 -2.1873 -0.2215 -3.0298 H 0 0 0 0 0 0 -1.1575 -0.4750 -0.7868 H 0 0 0 0 0 0 0.6665 2.0559 0.8544 H 0 0 0 0 0 0 2.2086 11.7391 2.3851 H 0 0 0 0 0 0 0.6849 12.6168 2.5165 H 0 0 0 0 0 0 0.6975 10.9919 1.8450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00852453 > 11_S_14_9_13_12 > 3.26423 > 8.37557e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00852453-534 $$$$ ZINC00852457 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.1774 3.4228 -7.0681 C 0 0 0 0 0 0 -2.4447 2.9313 -5.8370 C 0 0 0 0 0 0 -1.5131 3.7637 -5.1886 C 0 0 0 0 0 0 -0.8336 3.3085 -4.0436 C 0 0 0 0 0 0 -1.0728 2.0095 -3.5337 C 0 0 0 0 0 0 -2.0203 1.1783 -4.1820 C 0 0 0 0 0 0 -2.6978 1.6426 -5.3291 C 0 0 0 0 0 0 -2.3191 -0.2191 -3.6644 C 0 0 0 0 0 0 -0.4306 1.5025 -2.3701 N 0 0 0 0 0 0 0.6800 1.9155 -1.7354 C 0 0 0 0 0 0 1.3682 2.8732 -2.0782 O 0 0 0 0 0 0 1.0962 1.1121 -0.5030 C 0 0 0 0 0 0 0.1729 -0.4456 -0.2466 S 0 0 0 0 0 0 0.9815 -0.9989 1.2122 C 0 0 0 0 0 0 0.6806 -2.1666 1.7813 N 0 0 0 0 0 0 -0.0063 -2.8331 1.4583 H 0 0 0 0 0 0 1.4434 -2.3462 2.8839 N 0 0 0 0 0 0 2.1719 -1.2269 2.8907 C 0 0 0 0 0 0 1.9290 -0.3448 1.8726 N 0 0 0 0 0 0 3.1907 -0.9472 3.9417 C 0 0 0 0 0 0 3.9333 0.2585 3.8721 C 0 0 0 0 0 0 4.9105 0.5859 4.8314 C 0 0 0 0 0 0 5.1702 -0.2948 5.8939 C 0 0 0 0 0 0 4.4502 -1.4975 5.9893 C 0 0 0 0 0 0 3.4721 -1.8266 5.0300 C 0 0 0 0 0 0 2.8186 -3.0152 5.1972 O 0 0 0 0 0 0 -2.5782 4.1531 -7.6127 H 0 0 0 0 0 0 -3.3971 2.5973 -7.7456 H 0 0 0 0 0 0 -4.1179 3.8942 -6.7826 H 0 0 0 0 0 0 -1.3145 4.7577 -5.5621 H 0 0 0 0 0 0 -0.1366 3.9820 -3.5691 H 0 0 0 0 0 0 -3.4178 1.0079 -5.8253 H 0 0 0 0 0 0 -2.7414 -0.1717 -2.6604 H 0 0 0 0 0 0 -3.0351 -0.7356 -4.3041 H 0 0 0 0 0 0 -1.4081 -0.8177 -3.6346 H 0 0 0 0 0 0 -0.8290 0.6622 -1.9803 H 0 0 0 0 0 0 2.1598 0.8861 -0.5877 H 0 0 0 0 0 0 0.9758 1.7502 0.3730 H 0 0 0 0 0 0 3.7537 0.9537 3.0651 H 0 0 0 0 0 0 5.4596 1.5132 4.7498 H 0 0 0 0 0 0 5.9184 -0.0511 6.6341 H 0 0 0 0 0 0 4.6484 -2.1768 6.8059 H 0 0 0 0 0 0 2.1832 -3.1489 4.4987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00852457 > 2.95128 > 0.000140336 > 1 > ZINC00852457-535 $$$$ ZINC00852462 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2609 -2.2894 -7.2429 C 0 0 0 0 0 0 1.1798 -1.7138 -5.8405 C 0 0 0 0 0 0 1.2383 -0.3168 -5.6618 C 0 0 0 0 0 0 1.1667 0.2444 -4.3735 C 0 0 0 0 0 0 1.0407 -0.5902 -3.2386 C 0 0 0 0 0 0 0.9734 -1.9874 -3.4223 C 0 0 0 0 0 0 1.0448 -2.5555 -4.7118 C 0 0 0 0 0 0 0.9759 -4.0643 -4.8674 C 0 0 0 0 0 0 0.9461 -0.1083 -1.9047 N 0 0 0 0 0 0 1.2132 1.1078 -1.3971 C 0 0 0 0 0 0 1.6195 2.0617 -2.0567 O 0 0 0 0 0 0 0.9973 1.2858 0.1144 C 0 0 2 0 0 0 0.2140 2.0408 0.1894 H 0 0 0 0 0 0 2.2702 1.8322 0.7876 C 0 0 0 0 0 0 0.4077 -0.2299 0.9586 S 0 0 0 0 0 0 -0.4138 0.4832 2.3422 C 0 0 0 0 0 0 -0.6170 1.7671 2.6410 N 0 0 0 0 0 0 -1.3103 1.7673 3.8274 N 0 0 0 0 0 0 -1.4807 0.4811 4.1636 C 0 0 0 0 0 0 -0.9330 -0.3733 3.2555 O 0 0 0 0 0 0 -2.1592 -0.0723 5.3433 C 0 0 0 0 0 0 -2.2203 -1.4775 5.5063 C 0 0 0 0 0 0 -2.8609 -2.0503 6.6217 C 0 0 0 0 0 0 -3.4511 -1.2223 7.5924 C 0 0 0 0 0 0 -3.3991 0.1754 7.4451 C 0 0 0 0 0 0 -2.7601 0.7569 6.3322 C 0 0 0 0 0 0 -2.7520 2.1231 6.2609 O 0 0 0 0 0 0 0.3590 -2.8553 -7.4764 H 0 0 0 0 0 0 1.3644 -1.5027 -7.9907 H 0 0 0 0 0 0 2.1216 -2.9519 -7.3346 H 0 0 0 0 0 0 1.3371 0.3397 -6.5140 H 0 0 0 0 0 0 1.2046 1.3194 -4.2858 H 0 0 0 0 0 0 0.8708 -2.6359 -2.5646 H 0 0 0 0 0 0 0.1211 -4.3457 -5.4826 H 0 0 0 0 0 0 1.8832 -4.4404 -5.3406 H 0 0 0 0 0 0 0.8717 -4.5620 -3.9031 H 0 0 0 0 0 0 0.6761 -0.7847 -1.2059 H 0 0 0 0 0 0 3.0847 1.1089 0.7389 H 0 0 0 0 0 0 2.6138 2.7475 0.3030 H 0 0 0 0 0 0 2.0973 2.0723 1.8362 H 0 0 0 0 0 0 -1.7736 -2.1332 4.7731 H 0 0 0 0 0 0 -2.8994 -3.1249 6.7326 H 0 0 0 0 0 0 -3.9441 -1.6561 8.4505 H 0 0 0 0 0 0 -3.8536 0.8099 8.1927 H 0 0 0 0 0 0 -2.3078 2.4652 5.4915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC00852462 > 12_S_15_10_14_13 > 4.7423 > 8.23579e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC00852462-536 $$$$ ZINC00852463 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.0524 8.7073 -0.5300 C 0 0 0 0 0 0 8.9054 7.7153 -0.4592 C 0 0 0 0 0 0 8.4018 7.1541 -1.6502 C 0 0 0 0 0 0 7.3402 6.2313 -1.6146 C 0 0 0 0 0 0 6.7677 5.8507 -0.3786 C 0 0 0 0 0 0 7.2689 6.4211 0.8106 C 0 0 0 0 0 0 8.3333 7.3468 0.7807 C 0 0 0 0 0 0 8.8489 7.9335 2.0829 C 0 0 0 0 0 0 5.6853 4.9377 -0.2514 N 0 0 0 0 0 0 5.1566 4.0840 -1.1457 C 0 0 0 0 0 0 5.5558 3.9415 -2.2984 O 0 0 0 0 0 0 3.9791 3.2347 -0.6659 C 0 0 0 0 0 0 3.5766 3.3976 1.1102 S 0 0 0 0 0 0 2.2255 2.2764 1.1833 C 0 0 0 0 0 0 1.5870 2.0210 2.3256 N 0 0 0 0 0 0 1.7939 2.4184 3.2311 H 0 0 0 0 0 0 0.5938 1.1299 2.1033 N 0 0 0 0 0 0 0.7190 0.9113 0.7918 C 0 0 0 0 0 0 1.7200 1.5987 0.1601 N 0 0 0 0 0 0 -0.1748 -0.0243 0.0525 C 0 0 0 0 0 0 0.0273 -0.2090 -1.3386 C 0 0 0 0 0 0 -0.7801 -1.0771 -2.0981 C 0 0 0 0 0 0 -1.8195 -1.7882 -1.4768 C 0 0 0 0 0 0 -2.0441 -1.6258 -0.0994 C 0 0 0 0 0 0 -1.2369 -0.7574 0.6620 C 0 0 0 0 0 0 -1.5230 -0.6581 1.9947 O 0 0 0 0 0 0 10.9120 8.3377 0.0292 H 0 0 0 0 0 0 10.3709 8.8746 -1.5592 H 0 0 0 0 0 0 9.7524 9.6687 -0.1130 H 0 0 0 0 0 0 8.8253 7.4282 -2.6054 H 0 0 0 0 0 0 6.9811 5.8357 -2.5523 H 0 0 0 0 0 0 6.8369 6.1438 1.7609 H 0 0 0 0 0 0 9.9019 7.6873 2.2212 H 0 0 0 0 0 0 8.7434 9.0185 2.0806 H 0 0 0 0 0 0 8.3001 7.5463 2.9416 H 0 0 0 0 0 0 5.2571 4.8803 0.6605 H 0 0 0 0 0 0 4.2019 2.1902 -0.8867 H 0 0 0 0 0 0 3.1043 3.5046 -1.2583 H 0 0 0 0 0 0 0.8199 0.3256 -1.8415 H 0 0 0 0 0 0 -0.5999 -1.1959 -3.1571 H 0 0 0 0 0 0 -2.4436 -2.4563 -2.0524 H 0 0 0 0 0 0 -2.8432 -2.1718 0.3809 H 0 0 0 0 0 0 -0.9230 -0.0519 2.4214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00852463 > 5.51191 > 6.48244e-05 > 1 > ZINC00852463-537 $$$$ ZINC00852500 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8357 -13.7103 0.2536 C 0 0 0 0 0 0 -1.7552 -12.6495 0.2907 C 0 0 0 0 0 0 -2.1010 -11.2838 0.2472 C 0 0 0 0 0 0 -1.0962 -10.2978 0.2847 C 0 0 0 0 0 0 0.2614 -10.6666 0.3673 C 0 0 0 0 0 0 0.6061 -12.0352 0.4130 C 0 0 0 0 0 0 -0.3984 -13.0217 0.3755 C 0 0 0 0 0 0 1.1966 -9.7028 0.4014 N 0 0 0 0 0 0 2.6407 -9.8356 0.4863 C 0 0 0 0 0 0 3.3103 -8.4984 0.4989 C 0 0 0 0 0 0 2.6073 -7.3232 0.4307 N 0 0 0 0 0 0 3.6028 -6.4469 0.4739 C 0 0 0 0 0 0 4.7931 -7.0389 0.5597 N 0 0 0 0 0 0 5.6923 -6.5820 0.6058 H 0 0 0 0 0 0 4.6325 -8.3810 0.5779 N 0 0 0 0 0 0 3.4390 -4.6978 0.4262 S 0 0 0 0 0 0 1.6159 -4.5919 0.3393 C 0 0 0 0 0 0 1.0499 -3.1727 0.2832 C 0 0 0 0 0 0 -0.1683 -3.0209 0.3189 O 0 0 0 0 0 0 1.9449 -2.1722 0.2040 N 0 0 0 0 0 0 1.7501 -0.7654 0.1386 C 0 0 0 0 0 0 0.5035 -0.1501 -0.1306 C 0 0 0 0 0 0 0.4008 1.2530 -0.1911 C 0 0 0 0 0 0 1.5389 2.0588 0.0089 C 0 0 0 0 0 0 2.7829 1.4520 0.2712 C 0 0 0 0 0 0 2.8864 0.0491 0.3317 C 0 0 0 0 0 0 1.4235 3.5678 -0.0530 C 0 0 0 0 0 0 -3.7007 -13.3654 -0.3138 H 0 0 0 0 0 0 -2.4693 -14.6238 -0.2155 H 0 0 0 0 0 0 -3.1619 -13.9501 1.2658 H 0 0 0 0 0 0 -3.1370 -10.9844 0.1855 H 0 0 0 0 0 0 -1.3797 -9.2561 0.2499 H 0 0 0 0 0 0 1.6377 -12.3458 0.4775 H 0 0 0 0 0 0 -0.1203 -14.0648 0.4129 H 0 0 0 0 0 0 0.9235 -8.7258 0.3671 H 0 0 0 0 0 0 3.0099 -10.4103 -0.3638 H 0 0 0 0 0 0 2.9096 -10.3767 1.3942 H 0 0 0 0 0 0 1.1880 -5.0942 1.2077 H 0 0 0 0 0 0 1.2676 -5.1302 -0.5428 H 0 0 0 0 0 0 2.9027 -2.4890 0.2336 H 0 0 0 0 0 0 -0.3904 -0.7306 -0.3003 H 0 0 0 0 0 0 -0.5595 1.7049 -0.3937 H 0 0 0 0 0 0 3.6626 2.0592 0.4277 H 0 0 0 0 0 0 3.8502 -0.3945 0.5339 H 0 0 0 0 0 0 0.6415 3.8695 -0.7505 H 0 0 0 0 0 0 1.1782 3.9664 0.9316 H 0 0 0 0 0 0 2.3599 4.0182 -0.3833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00852500 > -27.1178 > 0.000114664 > 1 > ZINC00852500-538 $$$$ ZINC00852501 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.9954 9.5219 -0.4580 C 0 0 0 0 0 0 -4.1068 8.3042 -0.6057 C 0 0 0 0 0 0 -2.7135 8.4174 -0.4254 C 0 0 0 0 0 0 -1.8881 7.2843 -0.5601 C 0 0 0 0 0 0 -2.4465 6.0291 -0.8743 C 0 0 0 0 0 0 -3.8428 5.9169 -1.0525 C 0 0 0 0 0 0 -4.6688 7.0498 -0.9179 C 0 0 0 0 0 0 -1.6329 4.9671 -0.9961 N 0 0 0 0 0 0 -1.9718 3.5904 -1.3123 C 0 0 0 0 0 0 -0.7527 2.7248 -1.3507 C 0 0 0 0 0 0 0.5046 3.2134 -1.1047 N 0 0 0 0 0 0 1.2232 2.1077 -1.2515 C 0 0 0 0 0 0 0.4695 1.0525 -1.5567 N 0 0 0 0 0 0 0.7889 0.1080 -1.7160 H 0 0 0 0 0 0 -0.8275 1.4265 -1.6283 N 0 0 0 0 0 0 2.9674 1.9822 -1.0758 S 0 0 0 0 0 0 3.3352 3.7339 -0.7039 C 0 0 0 0 0 0 4.8135 4.0514 -0.4781 C 0 0 0 0 0 0 5.1522 5.2225 -0.3294 O 0 0 0 0 0 0 5.6586 3.0054 -0.4654 N 0 0 0 0 0 0 7.0680 2.9682 -0.2856 C 0 0 0 0 0 0 7.7289 1.7697 -0.6323 C 0 0 0 0 0 0 9.1229 1.6488 -0.4708 C 0 0 0 0 0 0 9.8688 2.7239 0.0456 C 0 0 0 0 0 0 9.2189 3.9190 0.4035 C 0 0 0 0 0 0 7.8249 4.0428 0.2430 C 0 0 0 0 0 0 11.5751 2.5741 0.2437 Cl 0 0 0 0 0 0 -5.8780 9.4398 -1.0930 H 0 0 0 0 0 0 -5.3240 9.6242 0.5764 H 0 0 0 0 0 0 -4.4619 10.4299 -0.7409 H 0 0 0 0 0 0 -2.2700 9.3720 -0.1828 H 0 0 0 0 0 0 -0.8225 7.3901 -0.4191 H 0 0 0 0 0 0 -4.2972 4.9679 -1.2925 H 0 0 0 0 0 0 -5.7353 6.9490 -1.0554 H 0 0 0 0 0 0 -0.6323 5.0734 -0.8629 H 0 0 0 0 0 0 -2.4706 3.5455 -2.2810 H 0 0 0 0 0 0 -2.6629 3.1986 -0.5652 H 0 0 0 0 0 0 2.9751 4.3557 -1.5244 H 0 0 0 0 0 0 2.7842 4.0343 0.1880 H 0 0 0 0 0 0 5.2056 2.1239 -0.6590 H 0 0 0 0 0 0 7.1747 0.9326 -1.0309 H 0 0 0 0 0 0 9.6230 0.7310 -0.7427 H 0 0 0 0 0 0 9.7901 4.7432 0.8045 H 0 0 0 0 0 0 7.3613 4.9714 0.5398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00852501 > -29.2797 > 0.000175016 > 1 > ZINC00852501-539 $$$$ ZINC00852557 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.0156 -2.9759 0.6845 C 0 0 0 0 0 0 2.1392 -2.3400 -0.1575 C 0 0 0 0 0 0 2.0557 -2.9371 -1.5791 C 0 0 0 0 0 0 3.5072 -2.7311 0.4354 C 0 0 0 0 0 0 1.9903 -0.8078 -0.1406 C 0 0 0 0 0 0 2.0455 -0.1155 1.0909 C 0 0 0 0 0 0 1.9126 1.2847 1.1427 C 0 0 0 0 0 0 1.7206 2.0349 -0.0318 C 0 0 0 0 0 0 1.6640 1.3513 -1.2697 C 0 0 0 0 0 0 1.7972 -0.0501 -1.3210 C 0 0 0 0 0 0 1.6000 3.3996 0.1100 O 0 0 0 0 0 0 1.3971 4.1821 -1.0673 C 0 0 0 0 0 0 1.2828 5.6611 -0.6913 C 0 0 0 0 0 0 1.2351 6.5097 -1.5795 O 0 0 0 0 0 0 1.2639 5.9331 0.6241 N 0 0 0 0 0 0 1.1633 7.1884 1.2772 C 0 0 0 0 0 0 1.7071 7.2982 2.5738 C 0 0 0 0 0 0 1.6178 8.5107 3.2831 C 0 0 0 0 0 0 0.9787 9.6225 2.7025 C 0 0 0 0 0 0 0.4238 9.5260 1.4055 C 0 0 0 0 0 0 0.5056 8.3030 0.7059 C 0 0 0 0 0 0 -0.2871 10.6911 0.7826 C 0 0 0 0 0 0 -1.3066 10.5147 0.1194 O 0 0 0 0 0 0 0.3397 11.8644 0.9574 N 0 0 0 0 0 0 -0.0595 13.1591 0.5567 C 0 0 0 0 0 0 -1.2919 13.4841 0.1564 N 0 0 0 0 0 0 -1.4082 14.8385 -0.1607 C 0 0 0 0 0 0 -0.2456 15.5430 0.0301 C 0 0 0 0 0 0 1.0453 14.5249 0.6106 S 0 0 0 0 0 0 0.0331 -2.6999 0.2996 H 0 0 0 0 0 0 1.0771 -4.0646 0.6751 H 0 0 0 0 0 0 1.0554 -2.6634 1.7278 H 0 0 0 0 0 0 2.8450 -2.5513 -2.2255 H 0 0 0 0 0 0 2.1643 -4.0221 -1.5598 H 0 0 0 0 0 0 1.0956 -2.7234 -2.0505 H 0 0 0 0 0 0 3.6132 -2.4122 1.4721 H 0 0 0 0 0 0 3.6559 -3.8113 0.4172 H 0 0 0 0 0 0 4.3231 -2.2784 -0.1293 H 0 0 0 0 0 0 2.1911 -0.6561 2.0139 H 0 0 0 0 0 0 1.9582 1.7881 2.0970 H 0 0 0 0 0 0 1.5187 1.8766 -2.2011 H 0 0 0 0 0 0 1.7461 -0.5201 -2.2904 H 0 0 0 0 0 0 2.2332 4.0631 -1.7581 H 0 0 0 0 0 0 0.4795 3.8840 -1.5766 H 0 0 0 0 0 0 1.4031 5.1173 1.2030 H 0 0 0 0 0 0 2.1996 6.4539 3.0340 H 0 0 0 0 0 0 2.0333 8.5838 4.2778 H 0 0 0 0 0 0 0.8970 10.5388 3.2697 H 0 0 0 0 0 0 0.0507 8.2366 -0.2732 H 0 0 0 0 0 0 1.2327 11.8033 1.4143 H 0 0 0 0 0 0 -2.3587 15.2149 -0.5116 H 0 0 0 0 0 0 -0.0736 16.5953 -0.1372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 M END > ZINC00852557 > -7.86294 > 0.000108411 > 1 > ZINC00852557-540 $$$$ ZINC00853325 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.6837 -0.5171 -7.9762 C 0 0 0 0 0 0 -8.8857 -0.5142 -6.6712 C 0 0 0 0 0 0 -7.5880 -0.0051 -6.9424 O 0 0 0 0 0 0 -6.6914 0.0889 -5.9008 C 0 0 0 0 0 0 -5.4129 0.5956 -6.2056 C 0 0 0 0 0 0 -4.4306 0.7281 -5.2060 C 0 0 0 0 0 0 -4.7193 0.3596 -3.8780 C 0 0 0 0 0 0 -5.9927 -0.1573 -3.5641 C 0 0 0 0 0 0 -6.9741 -0.2902 -4.5652 C 0 0 0 0 0 0 -3.7690 0.4817 -2.9369 N 0 0 0 0 0 0 -3.7405 1.0525 -1.6761 C 0 0 0 0 0 0 -2.6262 1.1466 -0.9570 N 0 0 0 0 0 0 -2.8134 1.7748 0.2816 C 0 0 0 0 0 0 -4.1214 2.1637 0.4615 C 0 0 0 0 0 0 -5.1422 1.7615 -0.8917 S 0 0 0 0 0 0 -1.6879 1.9493 1.2002 C 0 0 0 0 0 0 -0.3691 1.5547 1.0904 C 0 0 0 0 0 0 0.4085 1.9132 2.1958 N 0 0 0 0 0 0 -0.2890 2.5623 3.1288 C 0 0 0 0 0 0 -1.9776 2.7832 2.7109 S 0 0 0 0 0 0 0.2428 3.0429 4.3512 N 0 0 0 0 0 0 1.4970 2.9608 4.8258 C 0 0 0 0 0 0 2.4431 2.4287 4.2532 O 0 0 0 0 0 0 1.7248 3.5930 6.1931 C 0 0 0 0 0 0 0.2926 0.8159 -0.0331 C 0 0 0 0 0 0 -10.6912 -0.9014 -7.8178 H 0 0 0 0 0 0 -9.7683 0.4907 -8.3832 H 0 0 0 0 0 0 -9.1997 -1.1419 -8.7271 H 0 0 0 0 0 0 -8.8220 -1.5300 -6.2781 H 0 0 0 0 0 0 -9.3928 0.1088 -5.9327 H 0 0 0 0 0 0 -5.1851 0.8860 -7.2205 H 0 0 0 0 0 0 -3.4605 1.1228 -5.4700 H 0 0 0 0 0 0 -6.2238 -0.4634 -2.5546 H 0 0 0 0 0 0 -7.9349 -0.6894 -4.2809 H 0 0 0 0 0 0 -2.8327 0.3303 -3.2784 H 0 0 0 0 0 0 -4.5496 2.6675 1.3126 H 0 0 0 0 0 0 -0.4189 3.5125 4.9448 H 0 0 0 0 0 0 1.1011 3.1137 6.9474 H 0 0 0 0 0 0 2.7669 3.4774 6.4933 H 0 0 0 0 0 0 1.4972 4.6585 6.1671 H 0 0 0 0 0 0 -0.1836 -0.1497 -0.2023 H 0 0 0 0 0 0 1.3470 0.6294 0.1732 H 0 0 0 0 0 0 0.2358 1.3824 -0.9623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00853325 > -33.7228 > 8.62945e-05 > 1 > ZINC00853325-541 $$$$ ZINC00853513 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1015 0.5188 4.4393 C 0 0 0 0 0 0 3.4114 1.4804 3.6493 C 0 0 0 0 0 0 2.3208 0.8496 3.1133 C 0 0 0 0 0 0 2.3123 -0.4593 3.5117 O 0 0 0 0 0 0 3.3949 -0.6425 4.3161 C 0 0 0 0 0 0 1.2909 1.3743 2.1765 C 0 0 0 0 0 0 1.6414 2.2563 1.3928 O 0 0 0 0 0 0 0.0215 0.8804 2.2114 N 0 0 0 0 0 0 -0.5030 0.1554 3.3849 C 0 0 0 0 0 0 -0.6372 -1.3519 3.1371 C 0 0 0 0 0 0 -1.1076 -1.7641 2.0799 O 0 0 0 0 0 0 -0.2607 -2.1511 4.1503 N 0 0 0 0 0 0 -0.2428 -3.5712 4.1970 C 0 0 0 0 0 0 -0.2963 -4.1837 5.4649 C 0 0 0 0 0 0 -0.2599 -5.5857 5.5773 C 0 0 0 0 0 0 -0.1634 -6.3953 4.4286 C 0 0 0 0 0 0 -0.1031 -5.7933 3.1471 C 0 0 0 0 0 0 -0.1295 -4.3850 3.0449 C 0 0 0 0 0 0 0.0016 -6.5904 1.9159 N 0 3 0 0 0 0 0.8457 -6.2481 1.0941 O 0 0 0 0 0 0 -0.7790 -7.5218 1.7545 O 0 5 0 0 0 0 -0.0771 -8.1078 4.6516 Cl 0 0 0 0 0 0 -0.9936 1.2308 1.1877 C 0 0 0 0 0 0 -0.5915 0.8154 -0.2462 C 0 0 0 0 0 0 -1.7351 1.0926 -1.2359 C 0 0 0 0 0 0 -2.1757 2.5655 -1.1800 C 0 0 0 0 0 0 -2.5753 2.9792 0.2468 C 0 0 0 0 0 0 -1.4360 2.7109 1.2444 C 0 0 0 0 0 0 5.0097 0.6560 5.0088 H 0 0 0 0 0 0 3.6769 2.5138 3.4756 H 0 0 0 0 0 0 3.5232 -1.6438 4.7030 H 0 0 0 0 0 0 0.0706 0.3563 4.2901 H 0 0 0 0 0 0 -1.4993 0.5346 3.6146 H 0 0 0 0 0 0 0.0240 -1.6767 4.9923 H 0 0 0 0 0 0 -0.3719 -3.5875 6.3631 H 0 0 0 0 0 0 -0.3003 -6.0482 6.5529 H 0 0 0 0 0 0 -0.0597 -3.9496 2.0583 H 0 0 0 0 0 0 -1.8899 0.6483 1.4064 H 0 0 0 0 0 0 -0.3373 -0.2455 -0.2693 H 0 0 0 0 0 0 0.2970 1.3542 -0.5759 H 0 0 0 0 0 0 -1.4191 0.8362 -2.2477 H 0 0 0 0 0 0 -2.5828 0.4456 -1.0059 H 0 0 0 0 0 0 -1.3620 3.2024 -1.5304 H 0 0 0 0 0 0 -3.0102 2.7296 -1.8627 H 0 0 0 0 0 0 -2.8436 4.0361 0.2653 H 0 0 0 0 0 0 -3.4673 2.4296 0.5504 H 0 0 0 0 0 0 -0.6025 3.3741 1.0112 H 0 0 0 0 0 0 -1.7632 2.9685 2.2521 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00853513 > 26.8954 > 9.68531e-05 > 1 > ZINC00853513-542 $$$$ ZINC00853581 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9015 3.5688 -6.7613 C 0 0 0 0 0 0 -3.0857 2.9919 -5.6223 C 0 0 0 0 0 0 -1.6914 3.1887 -5.5796 C 0 0 0 0 0 0 -0.9299 2.6564 -4.5211 C 0 0 0 0 0 0 -1.5581 1.9186 -3.4878 C 0 0 0 0 0 0 -2.9571 1.7276 -3.5358 C 0 0 0 0 0 0 -3.7155 2.2610 -4.5953 C 0 0 0 0 0 0 -3.8415 0.7428 -2.1628 Br 0 0 0 0 0 0 -0.8738 1.3449 -2.3811 N 0 0 0 0 0 0 0.4294 1.3389 -2.0571 C 0 0 0 0 0 0 1.3149 1.8732 -2.7190 O 0 0 0 0 0 0 0.8103 0.6085 -0.7688 C 0 0 0 0 0 0 -0.5870 -0.1548 0.1288 S 0 0 0 0 0 0 0.3016 -0.8458 1.4775 C 0 0 0 0 0 0 -0.3119 -1.5328 2.4420 N 0 0 0 0 0 0 -1.3007 -1.7264 2.5084 H 0 0 0 0 0 0 0.5972 -1.9508 3.3514 N 0 0 0 0 0 0 1.7254 -1.4618 2.8388 C 0 0 0 0 0 0 1.6126 -0.7615 1.6701 N 0 0 0 0 0 0 3.0364 -1.6643 3.4984 C 0 0 0 0 0 0 4.2232 -1.1374 2.9386 C 0 0 0 0 0 0 5.4741 -1.3256 3.5596 C 0 0 0 0 0 0 5.5698 -2.0536 4.7697 C 0 0 0 0 0 0 4.3927 -2.5808 5.3325 C 0 0 0 0 0 0 3.1452 -2.3894 4.7071 C 0 0 0 0 0 0 6.7465 -2.2874 5.4464 O 0 0 0 0 0 0 7.9483 -1.7658 4.8987 C 0 0 0 0 0 0 -3.3221 3.5849 -7.6851 H 0 0 0 0 0 0 -4.7996 2.9765 -6.9397 H 0 0 0 0 0 0 -4.2042 4.5900 -6.5286 H 0 0 0 0 0 0 -1.1950 3.7502 -6.3586 H 0 0 0 0 0 0 0.1347 2.8318 -4.5292 H 0 0 0 0 0 0 -4.7839 2.1043 -4.6119 H 0 0 0 0 0 0 -1.4646 0.8529 -1.7226 H 0 0 0 0 0 0 1.5390 -0.1635 -1.0185 H 0 0 0 0 0 0 1.3124 1.3187 -0.1111 H 0 0 0 0 0 0 4.1752 -0.5782 2.0155 H 0 0 0 0 0 0 6.3446 -0.8998 3.0849 H 0 0 0 0 0 0 4.4486 -3.1388 6.2557 H 0 0 0 0 0 0 2.2594 -2.8064 5.1637 H 0 0 0 0 0 0 8.1495 -2.1818 3.9107 H 0 0 0 0 0 0 7.9174 -0.6773 4.8341 H 0 0 0 0 0 0 8.7840 -2.0336 5.5451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00853581 > -11.285 > 9.84758e-05 > 1 > ZINC00853581-543 $$$$ ZINC00853582 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2556 -0.3165 -0.2806 C 0 0 0 0 0 0 1.0190 0.5677 -0.2270 C 0 0 0 0 0 0 0.2979 0.7804 -1.4211 C 0 0 0 0 0 0 -0.8664 1.5687 -1.4257 C 0 0 0 0 0 0 -1.3276 2.1656 -0.2366 C 0 0 0 0 0 0 -0.6135 1.9441 0.9636 C 0 0 0 0 0 0 0.5628 1.1612 0.9838 C 0 0 0 0 0 0 1.2651 0.9827 2.2707 N 0 3 0 0 0 0 0.5789 0.8298 3.2758 O 0 0 0 0 0 0 2.4916 1.0106 2.2808 O 0 5 0 0 0 0 -2.5204 2.9345 -0.3103 N 0 0 0 0 0 0 -2.9694 3.8958 0.5154 C 0 0 0 0 0 0 -2.3717 4.2815 1.5165 O 0 0 0 0 0 0 -4.3062 4.5431 0.1541 C 0 0 0 0 0 0 -4.9694 4.0806 -1.4855 S 0 0 0 0 0 0 -6.4437 5.0378 -1.4570 C 0 0 0 0 0 0 -7.2827 5.0658 -2.4935 N 0 0 0 0 0 0 -7.1792 4.5723 -3.3681 H 0 0 0 0 0 0 -8.3295 5.8729 -2.2095 N 0 0 0 0 0 0 -8.0220 6.2792 -0.9786 C 0 0 0 0 0 0 -6.8584 5.7951 -0.4487 N 0 0 0 0 0 0 -8.8932 7.2068 -0.2202 C 0 0 0 0 0 0 -8.5464 7.6310 1.0834 C 0 0 0 0 0 0 -9.3696 8.5132 1.8114 C 0 0 0 0 0 0 -10.5736 8.9983 1.2470 C 0 0 0 0 0 0 -10.9249 8.5803 -0.0499 C 0 0 0 0 0 0 -10.0980 7.6984 -0.7728 C 0 0 0 0 0 0 -11.4387 9.8614 1.8824 O 0 0 0 0 0 0 -11.1062 10.2986 3.1918 C 0 0 0 0 0 0 3.1591 0.2873 -0.1886 H 0 0 0 0 0 0 2.2462 -1.0497 0.5267 H 0 0 0 0 0 0 2.3149 -0.8654 -1.2208 H 0 0 0 0 0 0 0.6336 0.3342 -2.3464 H 0 0 0 0 0 0 -1.3978 1.7143 -2.3552 H 0 0 0 0 0 0 -0.9522 2.3697 1.8969 H 0 0 0 0 0 0 -3.0986 2.7998 -1.1273 H 0 0 0 0 0 0 -5.0310 4.2758 0.9238 H 0 0 0 0 0 0 -4.1832 5.6261 0.1964 H 0 0 0 0 0 0 -7.6322 7.2744 1.5352 H 0 0 0 0 0 0 -9.0523 8.8014 2.8017 H 0 0 0 0 0 0 -11.8406 8.9416 -0.4949 H 0 0 0 0 0 0 -10.3951 7.3959 -1.7664 H 0 0 0 0 0 0 -11.8832 10.9713 3.5545 H 0 0 0 0 0 0 -11.0442 9.4611 3.8880 H 0 0 0 0 0 0 -10.1639 10.8481 3.2013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00853582 > 6.88787 > 0.00013532 > 1 > ZINC00853582-544 $$$$ ZINC00853584 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.8148 -1.4365 -2.7572 C 0 0 0 0 0 0 2.5340 -1.5458 -1.3695 O 0 0 0 0 0 0 1.9731 -0.4606 -0.7333 C 0 0 0 0 0 0 1.7053 -0.5936 0.6418 C 0 0 0 0 0 0 1.1324 0.4664 1.3713 C 0 0 0 0 0 0 0.8094 1.6932 0.7474 C 0 0 0 0 0 0 1.0813 1.8198 -0.6344 C 0 0 0 0 0 0 1.6543 0.7629 -1.3696 C 0 0 0 0 0 0 0.2069 2.8094 1.5128 C 0 0 0 0 0 0 -0.1138 3.9966 0.9154 N 0 0 0 0 0 0 -0.6028 4.6550 1.9592 C 0 0 0 0 0 0 -0.5777 3.9279 3.0772 N 0 0 0 0 0 0 -0.8948 4.2143 3.9920 H 0 0 0 0 0 0 -0.0511 2.7105 2.8160 N 0 0 0 0 0 0 -1.2297 6.2974 1.9362 S 0 0 0 0 0 0 -0.9103 6.6915 0.1799 C 0 0 0 0 0 0 -1.3275 8.0975 -0.2508 C 0 0 0 0 0 0 -0.9978 8.5050 -1.3612 O 0 0 0 0 0 0 -2.0351 8.8182 0.6369 N 0 0 0 0 0 0 -2.5489 10.1375 0.5196 C 0 0 0 0 0 0 -2.8374 10.8309 1.7119 C 0 0 0 0 0 0 -3.3654 12.1342 1.6651 C 0 0 0 0 0 0 -3.6177 12.7618 0.4295 C 0 0 0 0 0 0 -3.3361 12.0755 -0.7781 C 0 0 0 0 0 0 -2.8161 10.7635 -0.7210 C 0 0 0 0 0 0 -3.5818 12.6826 -2.0946 N 0 3 0 0 0 0 -4.1658 11.9994 -2.9296 O 0 0 0 0 0 0 -3.1576 13.8134 -2.3052 O 0 5 0 0 0 0 -4.3100 14.3462 0.4538 Cl 0 0 0 0 0 0 1.9067 -1.2594 -3.3349 H 0 0 0 0 0 0 3.5326 -0.6398 -2.9571 H 0 0 0 0 0 0 3.2526 -2.3702 -3.1101 H 0 0 0 0 0 0 1.9428 -1.5210 1.1421 H 0 0 0 0 0 0 0.9389 0.3336 2.4258 H 0 0 0 0 0 0 0.8469 2.7442 -1.1421 H 0 0 0 0 0 0 1.8387 0.9186 -2.4213 H 0 0 0 0 0 0 0.1547 6.5739 -0.0242 H 0 0 0 0 0 0 -1.4355 5.9737 -0.4513 H 0 0 0 0 0 0 -2.1487 8.3594 1.5299 H 0 0 0 0 0 0 -2.6531 10.3732 2.6734 H 0 0 0 0 0 0 -3.5862 12.6580 2.5838 H 0 0 0 0 0 0 -2.6302 10.2552 -1.6559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC00853584 > -1.01212 > 9.2801e-05 > 1 > ZINC00853584-545 $$$$ ZINC00853664 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.1167 5.8700 0.7818 C 0 0 0 0 0 0 1.2815 4.3779 1.0757 C 0 0 0 0 0 0 1.0354 3.6572 -0.1227 O 0 0 0 0 0 0 1.1208 2.2825 -0.0899 C 0 0 0 0 0 0 0.8595 1.5988 -1.2924 C 0 0 0 0 0 0 0.9222 0.1939 -1.3570 C 0 0 0 0 0 0 1.2462 -0.5590 -0.2040 C 0 0 0 0 0 0 1.5179 0.1233 1.0001 C 0 0 0 0 0 0 1.4539 1.5288 1.0617 C 0 0 0 0 0 0 1.3465 -1.9768 -0.1831 N 0 0 0 0 0 0 0.9199 -2.8904 -1.0729 C 0 0 0 0 0 0 0.3278 -2.6261 -2.1158 O 0 0 0 0 0 0 1.1958 -4.3556 -0.7341 C 0 0 0 0 0 0 1.9143 -4.6466 0.9218 S 0 0 0 0 0 0 2.0373 -6.3988 0.8565 C 0 0 0 0 0 0 2.4964 -7.1088 1.8883 N 0 0 0 0 0 0 2.8087 -6.7477 2.7780 H 0 0 0 0 0 0 2.4879 -8.4242 1.5752 N 0 0 0 0 0 0 2.0061 -8.3953 0.3338 C 0 0 0 0 0 0 1.7045 -7.1638 -0.1764 N 0 0 0 0 0 0 1.8064 -9.6327 -0.4564 C 0 0 0 0 0 0 1.2887 -9.5804 -1.7729 C 0 0 0 0 0 0 1.0967 -10.7543 -2.5290 C 0 0 0 0 0 0 1.4212 -12.0067 -1.9781 C 0 0 0 0 0 0 1.9368 -12.0810 -0.6719 C 0 0 0 0 0 0 2.1265 -10.9035 0.0793 C 0 0 0 0 0 0 1.1880 -13.4452 -2.8998 Cl 0 0 0 0 0 0 1.8180 6.1952 0.0132 H 0 0 0 0 0 0 0.1086 6.0881 0.4288 H 0 0 0 0 0 0 1.2965 6.4671 1.6757 H 0 0 0 0 0 0 0.5770 4.0772 1.8528 H 0 0 0 0 0 0 2.2933 4.1846 1.4354 H 0 0 0 0 0 0 0.6085 2.1612 -2.1797 H 0 0 0 0 0 0 0.7231 -0.2786 -2.3067 H 0 0 0 0 0 0 1.7741 -0.4261 1.8939 H 0 0 0 0 0 0 1.6655 2.0054 2.0061 H 0 0 0 0 0 0 1.7648 -2.3844 0.6401 H 0 0 0 0 0 0 0.2579 -4.9061 -0.8176 H 0 0 0 0 0 0 1.8682 -4.7574 -1.4928 H 0 0 0 0 0 0 1.0341 -8.6261 -2.2112 H 0 0 0 0 0 0 0.7004 -10.6940 -3.5321 H 0 0 0 0 0 0 2.1868 -13.0417 -0.2463 H 0 0 0 0 0 0 2.5236 -10.9780 1.0814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00853664 > -10.1346 > 9.81352e-05 > 1 > ZINC00853664-546 $$$$ ZINC00854636 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7402 2.3978 3.4593 C 0 0 0 0 0 0 -2.6655 3.1316 4.2279 C 0 0 0 0 0 0 -2.9354 2.7430 5.5534 C 0 0 0 0 0 0 -2.3062 1.6131 6.1076 C 0 0 0 0 0 0 -1.3782 0.8819 5.3401 C 0 0 0 0 0 0 -1.0791 1.2790 4.0129 C 0 0 0 0 0 0 -0.1676 0.5812 3.1778 N 0 0 0 0 0 0 0.8524 -0.2271 3.5139 C 0 0 0 0 0 0 1.1759 -0.4940 4.6685 O 0 0 0 0 0 0 1.6593 -0.8296 2.3609 C 0 0 0 0 0 0 1.2180 -0.2016 0.7033 S 0 0 0 0 0 0 2.1423 -1.1107 -0.4982 C 0 0 0 0 0 0 1.8155 -0.9549 -1.8598 C 0 0 0 0 0 0 2.5308 -1.6624 -2.8459 C 0 0 0 0 0 0 3.5769 -2.5270 -2.4718 C 0 0 0 0 0 0 3.9076 -2.6830 -1.1121 C 0 0 0 0 0 0 3.1932 -1.9764 -0.1240 C 0 0 0 0 0 0 4.4534 -3.3931 -3.6774 Cl 0 0 0 0 0 0 -4.1020 3.6836 6.5362 S 0 0 0 0 0 0 -4.9856 4.4238 5.6231 O 0 0 0 0 0 0 -4.6621 2.7972 7.5670 O 0 0 0 0 0 0 -3.0998 4.8483 7.3431 N 0 0 0 0 0 0 -2.2849 4.4367 8.5039 C 0 0 0 0 0 0 -0.8021 4.2676 8.1243 C 0 0 0 0 0 0 -0.2571 5.5227 7.4327 C 0 0 0 0 0 0 -1.1207 5.8557 6.2103 C 0 0 0 0 0 0 -2.5999 6.0234 6.6024 C 0 0 0 0 0 0 -1.5389 2.7079 2.4440 H 0 0 0 0 0 0 -3.1696 3.9922 3.8126 H 0 0 0 0 0 0 -2.5379 1.3165 7.1202 H 0 0 0 0 0 0 -0.9141 0.0146 5.7865 H 0 0 0 0 0 0 -0.2391 0.7475 2.1831 H 0 0 0 0 0 0 1.5209 -1.9108 2.3819 H 0 0 0 0 0 0 2.7152 -0.6330 2.5482 H 0 0 0 0 0 0 1.0137 -0.2920 -2.1507 H 0 0 0 0 0 0 2.2786 -1.5428 -3.8893 H 0 0 0 0 0 0 4.7122 -3.3457 -0.8289 H 0 0 0 0 0 0 3.4704 -2.1107 0.9094 H 0 0 0 0 0 0 -2.3835 5.1969 9.2796 H 0 0 0 0 0 0 -2.6775 3.5143 8.9338 H 0 0 0 0 0 0 -0.6780 3.4061 7.4688 H 0 0 0 0 0 0 -0.2161 4.0526 9.0187 H 0 0 0 0 0 0 0.7797 5.3681 7.1325 H 0 0 0 0 0 0 -0.2618 6.3616 8.1298 H 0 0 0 0 0 0 -1.0180 5.0683 5.4638 H 0 0 0 0 0 0 -0.7593 6.7702 5.7386 H 0 0 0 0 0 0 -3.2130 6.2021 5.7182 H 0 0 0 0 0 0 -2.7179 6.9041 7.2347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00854636 > -6.01404 > 0.000137331 > 1 > ZINC00854636-547 $$$$ ZINC00855501 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0853 -0.7287 -4.9878 C 0 0 0 0 0 0 -2.5645 0.6462 -4.6227 C 0 0 0 0 0 0 -2.7260 1.7222 -5.5173 C 0 0 0 0 0 0 -2.2413 3.0008 -5.1786 C 0 0 0 0 0 0 -1.5928 3.2034 -3.9432 C 0 0 0 0 0 0 -1.4145 2.1260 -3.0420 C 0 0 0 0 0 0 -1.9112 0.8517 -3.3906 C 0 0 0 0 0 0 -0.7836 2.2479 -1.7739 N 0 0 0 0 0 0 -0.0159 3.2336 -1.2760 C 0 0 0 0 0 0 0.2898 4.2570 -1.8816 O 0 0 0 0 0 0 0.5106 3.0402 0.1460 C 0 0 0 0 0 0 0.1416 1.4148 0.8915 S 0 0 0 0 0 0 0.9241 1.6666 2.4437 C 0 0 0 0 0 0 1.5592 2.7466 2.8998 N 0 0 0 0 0 0 1.9813 2.4194 4.1662 N 0 0 0 0 0 0 1.5707 1.1624 4.3872 C 0 0 0 0 0 0 0.8951 0.6392 3.3266 O 0 0 0 0 0 0 1.7625 0.3367 5.5871 C 0 0 0 0 0 0 1.2419 -0.9799 5.6071 C 0 0 0 0 0 0 1.4027 -1.8055 6.7364 C 0 0 0 0 0 0 2.0888 -1.3234 7.8647 C 0 0 0 0 0 0 2.6119 -0.0178 7.8607 C 0 0 0 0 0 0 2.4555 0.8149 6.7350 C 0 0 0 0 0 0 2.9927 2.0709 6.8088 O 0 0 0 0 0 0 -2.4224 4.1608 -6.1360 C 0 0 0 0 0 0 -2.3107 -1.2998 -5.5003 H 0 0 0 0 0 0 -3.3883 -1.2806 -4.0977 H 0 0 0 0 0 0 -3.9506 -0.6551 -5.6473 H 0 0 0 0 0 0 -3.2242 1.5679 -6.4640 H 0 0 0 0 0 0 -1.2447 4.1967 -3.7043 H 0 0 0 0 0 0 -1.7888 0.0192 -2.7132 H 0 0 0 0 0 0 -0.8843 1.4595 -1.1519 H 0 0 0 0 0 0 1.5909 3.1894 0.1315 H 0 0 0 0 0 0 0.0899 3.8270 0.7732 H 0 0 0 0 0 0 0.7112 -1.3715 4.7515 H 0 0 0 0 0 0 0.9997 -2.8085 6.7370 H 0 0 0 0 0 0 2.2153 -1.9523 8.7343 H 0 0 0 0 0 0 3.1389 0.3505 8.7293 H 0 0 0 0 0 0 2.8609 2.5921 6.0232 H 0 0 0 0 0 0 -1.5882 4.8591 -6.0604 H 0 0 0 0 0 0 -2.4756 3.8125 -7.1678 H 0 0 0 0 0 0 -3.3422 4.6984 -5.9055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00855501 > 3.33013 > 0.000125836 > 1 > ZINC00855501-548 $$$$ ZINC00855890 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7612 -3.1873 0.2797 C 0 0 0 0 0 0 4.4486 -3.3130 -0.2167 C 0 0 0 0 0 0 3.7408 -2.1654 -0.6189 C 0 0 0 0 0 0 4.3356 -0.8936 -0.5315 C 0 0 0 0 0 0 5.6492 -0.7692 -0.0371 C 0 0 0 0 0 0 6.3759 -1.9122 0.3660 C 0 0 0 0 0 0 7.6888 -1.6990 0.8694 N 0 0 0 0 0 0 8.6880 -2.5790 1.0574 C 0 0 0 0 0 0 8.6214 -3.7769 0.7919 O 0 0 0 0 0 0 9.9920 -2.0038 1.6306 C 0 0 0 0 0 0 11.1603 -2.1937 0.6394 C 0 0 0 0 0 0 12.4792 -1.6436 1.2097 C 0 0 0 0 0 0 12.8081 -2.2869 2.5663 C 0 0 0 0 0 0 11.6505 -2.1115 3.5621 C 0 0 0 0 0 0 10.3339 -2.6603 2.9855 C 0 0 0 0 0 0 2.0597 -2.3082 -1.2236 S 0 0 0 0 0 0 1.6987 -3.7235 -1.3881 O 0 0 0 0 0 0 1.8474 -1.3270 -2.2966 O 0 0 0 0 0 0 1.1054 -1.7223 0.0878 N 0 0 0 0 0 0 1.1402 -2.0513 1.3909 C 0 0 0 0 0 0 0.6818 -1.1147 2.3417 C 0 0 0 0 0 0 0.7111 -1.4236 3.7157 C 0 0 0 0 0 0 1.1922 -2.6733 4.1474 C 0 0 0 0 0 0 1.6385 -3.6170 3.2043 C 0 0 0 0 0 0 1.6096 -3.3094 1.8304 C 0 0 0 0 0 0 1.2354 -3.0863 6.0030 Br 0 0 0 0 0 0 6.2716 -4.0861 0.5923 H 0 0 0 0 0 0 3.9823 -4.2849 -0.2883 H 0 0 0 0 0 0 3.7780 -0.0238 -0.8467 H 0 0 0 0 0 0 6.0934 0.2139 0.0223 H 0 0 0 0 0 0 7.9263 -0.7437 1.0802 H 0 0 0 0 0 0 9.8595 -0.9339 1.7973 H 0 0 0 0 0 0 11.2812 -3.2539 0.4078 H 0 0 0 0 0 0 10.9344 -1.7010 -0.3073 H 0 0 0 0 0 0 12.4086 -0.5611 1.3238 H 0 0 0 0 0 0 13.2924 -1.8264 0.5061 H 0 0 0 0 0 0 13.7211 -1.8515 2.9745 H 0 0 0 0 0 0 13.0109 -3.3499 2.4263 H 0 0 0 0 0 0 11.5338 -1.0551 3.8073 H 0 0 0 0 0 0 11.8863 -2.6202 4.4977 H 0 0 0 0 0 0 9.5237 -2.4971 3.6975 H 0 0 0 0 0 0 10.4163 -3.7421 2.8628 H 0 0 0 0 0 0 0.5723 -0.9059 -0.1623 H 0 0 0 0 0 0 0.3096 -0.1496 2.0302 H 0 0 0 0 0 0 0.3643 -0.7035 4.4420 H 0 0 0 0 0 0 1.9978 -4.5800 3.5360 H 0 0 0 0 0 0 1.9381 -4.0581 1.1250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00855890 > -6.07901 > 6.76475e-05 > 1 > ZINC00855890-549 $$$$ ZINC00856430 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.3848 -2.1503 6.7410 C 0 0 0 0 0 0 4.3656 -2.2984 5.6303 C 0 0 0 0 0 0 3.6524 -3.5033 5.4800 C 0 0 0 0 0 0 2.7100 -3.6336 4.4443 C 0 0 0 0 0 0 2.4818 -2.5616 3.5595 C 0 0 0 0 0 0 3.1877 -1.3422 3.6891 C 0 0 0 0 0 0 4.1318 -1.2311 4.7377 C 0 0 0 0 0 0 2.9443 -0.2187 2.7545 C 0 0 0 0 0 0 2.0355 -0.3169 1.7376 N 0 0 0 0 0 0 2.1645 0.8882 1.1959 C 0 0 0 0 0 0 3.0669 1.6375 1.8304 N 0 0 0 0 0 0 3.3332 2.5835 1.6001 H 0 0 0 0 0 0 3.5970 0.9385 2.8591 N 0 0 0 0 0 0 1.2800 1.4924 -0.1968 S 0 0 0 0 0 0 0.2634 0.0138 -0.5466 C 0 0 0 0 0 0 -0.6839 0.1429 -1.7401 C 0 0 0 0 0 0 -1.3974 -0.8124 -2.0336 O 0 0 0 0 0 0 -0.6683 1.3147 -2.3958 N 0 0 0 0 0 0 -1.4037 1.7664 -3.5244 C 0 0 0 0 0 0 -2.3662 0.9917 -4.2158 C 0 0 0 0 0 0 -3.0543 1.5127 -5.3285 C 0 0 0 0 0 0 -2.7689 2.8325 -5.7506 C 0 0 0 0 0 0 -1.8135 3.6086 -5.0684 C 0 0 0 0 0 0 -1.1226 3.0832 -3.9499 C 0 0 0 0 0 0 -0.1734 3.7854 -3.2325 O 0 0 0 0 0 0 0.1301 5.1123 -3.6373 C 0 0 0 0 0 0 -3.9730 0.6866 -5.9386 O 0 0 0 0 0 0 -4.6831 1.1833 -7.0632 C 0 0 0 0 0 0 5.1252 -2.7761 7.5954 H 0 0 0 0 0 0 6.3727 -2.4447 6.3863 H 0 0 0 0 0 0 5.4369 -1.1170 7.0855 H 0 0 0 0 0 0 3.8243 -4.3298 6.1548 H 0 0 0 0 0 0 2.1605 -4.5563 4.3262 H 0 0 0 0 0 0 1.7545 -2.6778 2.7691 H 0 0 0 0 0 0 4.6842 -0.3100 4.8556 H 0 0 0 0 0 0 -0.3325 -0.2264 0.3345 H 0 0 0 0 0 0 0.9210 -0.8373 -0.7265 H 0 0 0 0 0 0 -0.0214 1.9978 -2.0245 H 0 0 0 0 0 0 -2.6012 -0.0167 -3.9133 H 0 0 0 0 0 0 -3.2703 3.2748 -6.5974 H 0 0 0 0 0 0 -1.6300 4.6090 -5.4272 H 0 0 0 0 0 0 0.8914 5.5248 -2.9753 H 0 0 0 0 0 0 0.5280 5.1385 -4.6527 H 0 0 0 0 0 0 -0.7461 5.7590 -3.5742 H 0 0 0 0 0 0 -5.3647 0.4139 -7.4258 H 0 0 0 0 0 0 -5.2815 2.0573 -6.8026 H 0 0 0 0 0 0 -4.0073 1.4368 -7.8811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00856430 > -8.89986 > 8.14735e-05 > 1 > ZINC00856430-550 $$$$ ZINC00857174 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8649 2.5894 -10.2838 C 0 0 0 0 0 0 1.5983 3.1858 -9.0231 O 0 0 0 0 0 0 1.3255 2.3584 -7.9564 C 0 0 0 0 0 0 1.0824 2.9771 -6.7155 C 0 0 0 0 0 0 0.7949 2.2090 -5.5720 C 0 0 0 0 0 0 0.7465 0.8040 -5.6438 C 0 0 0 0 0 0 0.9879 0.1753 -6.8887 C 0 0 0 0 0 0 1.2750 0.9450 -8.0334 C 0 0 0 0 0 0 0.4535 0.1297 -4.4813 O 0 0 0 0 0 0 0.6433 -1.2846 -4.4524 C 0 0 0 0 0 0 0.4552 -1.7669 -3.0138 C 0 0 0 0 0 0 0.9975 -2.7934 -2.6087 O 0 0 0 0 0 0 -0.2993 -0.9911 -2.2248 N 0 0 0 0 0 0 -0.4818 -1.2668 -0.8563 N 0 0 2 0 0 0 0.2590 -0.3697 0.0773 C 0 0 1 0 0 0 0.0066 -0.6374 1.1039 H 0 0 0 0 0 0 1.7792 -0.3094 -0.1157 C 0 0 0 0 0 0 1.9931 1.0661 -0.7270 C 0 0 0 0 0 0 3.0867 1.4123 -1.1722 O 0 0 0 0 0 0 0.8662 1.7993 -0.6976 N 0 0 0 0 0 0 -0.1524 1.0856 -0.1847 C 0 0 0 0 0 0 -1.2946 1.4911 0.0330 O 0 0 0 0 0 0 0.7565 3.1415 -1.1896 C 0 0 0 0 0 0 -0.3320 3.5199 -2.0146 C 0 0 0 0 0 0 -0.4305 4.8331 -2.5130 C 0 0 0 0 0 0 0.5545 5.7847 -2.1944 C 0 0 0 0 0 0 1.6381 5.4236 -1.3740 C 0 0 0 0 0 0 1.7395 4.1114 -0.8731 C 0 0 0 0 0 0 0.4218 7.5560 -2.8741 Br 0 0 0 0 0 0 2.7417 1.9418 -10.2410 H 0 0 0 0 0 0 1.0086 2.0172 -10.6431 H 0 0 0 0 0 0 2.0687 3.3712 -11.0153 H 0 0 0 0 0 0 1.1200 4.0541 -6.6408 H 0 0 0 0 0 0 0.6187 2.7064 -4.6298 H 0 0 0 0 0 0 0.9548 -0.8979 -6.9956 H 0 0 0 0 0 0 1.4524 0.4249 -8.9618 H 0 0 0 0 0 0 1.6484 -1.5498 -4.7847 H 0 0 0 0 0 0 -0.0817 -1.7878 -5.0932 H 0 0 0 0 0 0 -0.7534 -0.1860 -2.6395 H 0 0 0 0 0 0 -0.2170 -2.2400 -0.6966 H 0 0 0 0 0 0 2.3069 -0.3673 0.8363 H 0 0 0 0 0 0 2.1684 -1.0901 -0.7685 H 0 0 0 0 0 0 -1.1030 2.8094 -2.2762 H 0 0 0 0 0 0 -1.2630 5.1137 -3.1412 H 0 0 0 0 0 0 2.3945 6.1556 -1.1324 H 0 0 0 0 0 0 2.5858 3.8585 -0.2500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00857174 > 15_S_14_21_17_16 > 44.2721 > 6.85439e-05 > 1 > 14_S_13_15_40 > 15_S_14_21_17_16 > 14_S_13_15_40 > 15_S_14_21_17_16 > ZINC00857174-551 $$$$ ZINC00857175 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1038 7.8358 0.5385 C 0 0 0 0 0 0 -0.4032 6.8005 1.3676 O 0 0 0 0 0 0 -0.3583 5.5077 0.8952 C 0 0 0 0 0 0 -0.8776 4.5041 1.7345 C 0 0 0 0 0 0 -0.8733 3.1559 1.3320 C 0 0 0 0 0 0 -0.3544 2.7811 0.0783 C 0 0 0 0 0 0 0.1754 3.7845 -0.7681 C 0 0 0 0 0 0 0.1724 5.1342 -0.3638 C 0 0 0 0 0 0 -0.4003 1.4429 -0.2380 O 0 0 0 0 0 0 0.0330 1.0316 -1.5348 C 0 0 0 0 0 0 -0.2951 -0.4520 -1.7141 C 0 0 0 0 0 0 -0.3128 -0.9682 -2.8299 O 0 0 0 0 0 0 -0.6013 -1.1324 -0.6017 N 0 0 0 0 0 0 -1.0366 -2.4723 -0.6304 N 0 0 1 0 0 0 -2.5037 -2.6734 -0.4382 C 0 0 2 0 0 0 -2.7089 -3.7410 -0.3529 H 0 0 0 0 0 0 -3.4068 -2.0270 -1.4959 C 0 0 0 0 0 0 -4.0269 -0.8571 -0.7495 C 0 0 0 0 0 0 -4.7053 -0.0075 -1.3258 O 0 0 0 0 0 0 -3.7489 -0.9100 0.5644 N 0 0 0 0 0 0 -2.9555 -1.9591 0.8442 C 0 0 0 0 0 0 -2.5709 -2.3111 1.9600 O 0 0 0 0 0 0 -4.1803 0.0590 1.5254 C 0 0 0 0 0 0 -4.7595 -0.3458 2.7524 C 0 0 0 0 0 0 -5.1645 0.6135 3.7009 C 0 0 0 0 0 0 -4.9964 1.9848 3.4355 C 0 0 0 0 0 0 -4.4244 2.3987 2.2192 C 0 0 0 0 0 0 -4.0185 1.4428 1.2688 C 0 0 0 0 0 0 -5.5367 3.2777 4.7214 Br 0 0 0 0 0 0 -0.0084 8.7923 1.0488 H 0 0 0 0 0 0 1.1655 7.6960 0.3305 H 0 0 0 0 0 0 -0.4448 7.8980 -0.4023 H 0 0 0 0 0 0 -1.2835 4.7736 2.6987 H 0 0 0 0 0 0 -1.2774 2.4035 1.9936 H 0 0 0 0 0 0 0.5923 3.5481 -1.7349 H 0 0 0 0 0 0 0.5844 5.8664 -1.0408 H 0 0 0 0 0 0 1.1073 1.1806 -1.6503 H 0 0 0 0 0 0 -0.4847 1.5916 -2.3151 H 0 0 0 0 0 0 -0.5157 -0.6545 0.2888 H 0 0 0 0 0 0 -0.7358 -2.8811 -1.5162 H 0 0 0 0 0 0 -2.8686 -1.6837 -2.3786 H 0 0 0 0 0 0 -4.1950 -2.7065 -1.8202 H 0 0 0 0 0 0 -4.8920 -1.3939 2.9812 H 0 0 0 0 0 0 -5.6018 0.2988 4.6369 H 0 0 0 0 0 0 -4.2957 3.4518 2.0163 H 0 0 0 0 0 0 -3.5785 1.7867 0.3428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00857175 > 15_R_14_21_17_16 > 43.6026 > 7.426e-05 > 1 > 14_R_13_15_40 > 15_R_14_21_17_16 > 14_R_13_15_40 > 15_R_14_21_17_16 > ZINC00857175-552 $$$$ ZINC00857238 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8598 2.5767 -10.2853 C 0 0 0 0 0 0 1.5984 3.1753 -9.0245 O 0 0 0 0 0 0 1.3242 2.3499 -7.9566 C 0 0 0 0 0 0 1.0868 2.9705 -6.7156 C 0 0 0 0 0 0 0.7982 2.2046 -5.5709 C 0 0 0 0 0 0 0.7431 0.7998 -5.6417 C 0 0 0 0 0 0 0.9788 0.1691 -6.8867 C 0 0 0 0 0 0 1.2670 0.9367 -8.0325 C 0 0 0 0 0 0 0.4496 0.1276 -4.4781 O 0 0 0 0 0 0 0.6356 -1.2871 -4.4478 C 0 0 0 0 0 0 0.4498 -1.7668 -3.0080 C 0 0 0 0 0 0 0.9906 -2.7940 -2.6026 O 0 0 0 0 0 0 -0.3007 -0.9877 -2.2184 N 0 0 0 0 0 0 -0.4793 -1.2599 -0.8488 N 0 0 2 0 0 0 0.2649 -0.3609 0.0802 C 0 0 1 0 0 0 0.0163 -0.6263 1.1083 H 0 0 0 0 0 0 1.7844 -0.3011 -0.1186 C 0 0 0 0 0 0 1.9960 1.0729 -0.7340 C 0 0 0 0 0 0 3.0881 1.4177 -1.1842 O 0 0 0 0 0 0 0.8693 1.8062 -0.7020 N 0 0 0 0 0 0 -0.1474 1.0939 -0.1836 C 0 0 0 0 0 0 -1.2888 1.4997 0.0380 O 0 0 0 0 0 0 0.7577 3.1474 -1.1965 C 0 0 0 0 0 0 -0.3340 3.5244 -2.0177 C 0 0 0 0 0 0 -0.4347 4.8366 -2.5182 C 0 0 0 0 0 0 0.5516 5.7892 -2.2054 C 0 0 0 0 0 0 1.6387 5.4292 -1.3888 C 0 0 0 0 0 0 1.7421 4.1178 -0.8860 C 0 0 0 0 0 0 0.4284 7.3943 -2.8233 Cl 0 0 0 0 0 0 2.7337 1.9251 -10.2438 H 0 0 0 0 0 0 1.0002 2.0081 -10.6424 H 0 0 0 0 0 0 2.0656 3.3570 -11.0179 H 0 0 0 0 0 0 1.1294 4.0474 -6.6416 H 0 0 0 0 0 0 0.6265 2.7035 -4.6287 H 0 0 0 0 0 0 0.9405 -0.9041 -6.9926 H 0 0 0 0 0 0 1.4399 0.4151 -8.9610 H 0 0 0 0 0 0 1.6392 -1.5556 -4.7822 H 0 0 0 0 0 0 -0.0924 -1.7892 -5.0861 H 0 0 0 0 0 0 -0.7533 -0.1819 -2.6333 H 0 0 0 0 0 0 -0.2146 -2.2328 -0.6875 H 0 0 0 0 0 0 2.3156 -0.3566 0.8315 H 0 0 0 0 0 0 2.1711 -1.0833 -0.7709 H 0 0 0 0 0 0 -1.1061 2.8134 -2.2747 H 0 0 0 0 0 0 -1.2704 5.1150 -3.1432 H 0 0 0 0 0 0 2.3968 6.1608 -1.1509 H 0 0 0 0 0 0 2.5909 3.8661 -0.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00857238 > 15_S_14_21_17_16 > 44.4344 > 6.09585e-05 > 1 > 14_S_13_15_40 > 15_S_14_21_17_16 > 14_S_13_15_40 > 15_S_14_21_17_16 > ZINC00857238-553 $$$$ ZINC00857239 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1562 7.8312 0.5430 C 0 0 0 0 0 0 -0.3440 6.7925 1.3719 O 0 0 0 0 0 0 -0.3206 5.5041 0.8860 C 0 0 0 0 0 0 -0.8323 4.4969 1.7257 C 0 0 0 0 0 0 -0.8487 3.1528 1.3100 C 0 0 0 0 0 0 -0.3582 2.7858 0.0426 C 0 0 0 0 0 0 0.1636 3.7928 -0.8045 C 0 0 0 0 0 0 0.1811 5.1384 -0.3871 C 0 0 0 0 0 0 -0.4223 1.4512 -0.2856 O 0 0 0 0 0 0 -0.0185 1.0492 -1.5947 C 0 0 0 0 0 0 -0.3585 -0.4309 -1.7803 C 0 0 0 0 0 0 -0.4039 -0.9365 -2.9002 O 0 0 0 0 0 0 -0.6428 -1.1203 -0.6676 N 0 0 0 0 0 0 -1.0825 -2.4586 -0.6993 N 0 0 1 0 0 0 -2.5448 -2.6575 -0.4723 C 0 0 2 0 0 0 -2.7518 -3.7255 -0.3972 H 0 0 0 0 0 0 -3.4726 -1.9923 -1.4964 C 0 0 0 0 0 0 -4.0693 -0.8321 -0.7166 C 0 0 0 0 0 0 -4.7595 0.0280 -1.2625 O 0 0 0 0 0 0 -3.7574 -0.9056 0.5887 N 0 0 0 0 0 0 -2.9602 -1.9609 0.8320 C 0 0 0 0 0 0 -2.5476 -2.3310 1.9318 O 0 0 0 0 0 0 -4.1619 0.0492 1.5754 C 0 0 0 0 0 0 -4.7105 -0.3738 2.8104 C 0 0 0 0 0 0 -5.0899 0.5711 3.7835 C 0 0 0 0 0 0 -4.9266 1.9464 3.5353 C 0 0 0 0 0 0 -4.3846 2.3781 2.3113 C 0 0 0 0 0 0 -4.0042 1.4365 1.3363 C 0 0 0 0 0 0 -5.3865 3.1010 4.7307 Cl 0 0 0 0 0 0 0.0634 8.7836 1.0648 H 0 0 0 0 0 0 1.2121 7.6836 0.3123 H 0 0 0 0 0 0 -0.4105 7.9080 -0.3859 H 0 0 0 0 0 0 -1.2164 4.7603 2.7005 H 0 0 0 0 0 0 -1.2465 2.3976 1.9722 H 0 0 0 0 0 0 0.5587 3.5623 -1.7818 H 0 0 0 0 0 0 0.5861 5.8735 -1.0651 H 0 0 0 0 0 0 1.0540 1.1931 -1.7314 H 0 0 0 0 0 0 -0.5491 1.6194 -2.3590 H 0 0 0 0 0 0 -0.5352 -0.6512 0.2252 H 0 0 0 0 0 0 -0.8056 -2.8586 -1.5969 H 0 0 0 0 0 0 -2.9562 -1.6372 -2.3874 H 0 0 0 0 0 0 -4.2712 -2.6644 -1.8104 H 0 0 0 0 0 0 -4.8389 -1.4251 3.0262 H 0 0 0 0 0 0 -5.5041 0.2412 4.7248 H 0 0 0 0 0 0 -4.2592 3.4339 2.1201 H 0 0 0 0 0 0 -3.5875 1.7941 0.4048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00857239 > 15_R_14_21_17_16 > 43.7815 > 8.99352e-05 > 1 > 14_R_13_15_40 > 15_R_14_21_17_16 > 14_R_13_15_40 > 15_R_14_21_17_16 > ZINC00857239-554 $$$$ ZINC00857248 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2978 3.3941 0.9026 C 0 0 0 0 0 0 2.1255 1.9060 0.6802 C 0 0 0 0 0 0 0.8863 1.2905 0.9399 C 0 0 0 0 0 0 0.7285 -0.0917 0.7323 C 0 0 0 0 0 0 1.8072 -0.8756 0.2632 C 0 0 0 0 0 0 3.0615 -0.2574 0.0126 C 0 0 0 0 0 0 3.2076 1.1302 0.2203 C 0 0 0 0 0 0 4.2622 -1.0516 -0.4714 C 0 0 0 0 0 0 1.6063 -2.2727 0.0629 N 0 0 0 0 0 0 1.5634 -2.8698 -1.1377 C 0 0 0 0 0 0 1.7227 -2.3344 -2.2342 O 0 0 0 0 0 0 1.2752 -4.3568 -1.0061 C 0 0 0 0 0 0 1.2874 -4.5820 0.5123 C 0 0 2 0 0 0 0.3375 -5.0040 0.8422 H 0 0 0 0 0 0 1.4073 -3.1518 1.0563 C 0 0 0 0 0 0 1.3676 -2.9002 2.2613 O 0 0 0 0 0 0 2.3946 -5.4254 1.0429 N 0 0 2 0 0 0 3.6969 -4.9577 0.7853 N 0 0 0 0 0 0 4.4987 -5.5587 -0.1045 C 0 0 0 0 0 0 4.1202 -6.4991 -0.8006 O 0 0 0 0 0 0 5.9203 -5.0082 -0.2423 C 0 0 0 0 0 0 6.0762 -3.8805 0.6185 O 0 0 0 0 0 0 7.2510 -3.1667 0.5553 C 0 0 0 0 0 0 8.3634 -3.5299 -0.2444 C 0 0 0 0 0 0 9.5252 -2.7327 -0.2489 C 0 0 0 0 0 0 9.5897 -1.5707 0.5418 C 0 0 0 0 0 0 8.4910 -1.2057 1.3405 C 0 0 0 0 0 0 7.3300 -2.0024 1.3463 C 0 0 0 0 0 0 11.0126 -0.5971 0.5322 Cl 0 0 0 0 0 0 2.6671 3.5829 1.9108 H 0 0 0 0 0 0 3.0093 3.8132 0.1906 H 0 0 0 0 0 0 1.3505 3.9197 0.7790 H 0 0 0 0 0 0 0.0515 1.8742 1.2998 H 0 0 0 0 0 0 -0.2295 -0.5463 0.9389 H 0 0 0 0 0 0 4.1582 1.6058 0.0265 H 0 0 0 0 0 0 4.1650 -1.2762 -1.5337 H 0 0 0 0 0 0 5.1888 -0.4950 -0.3297 H 0 0 0 0 0 0 4.3533 -1.9871 0.0774 H 0 0 0 0 0 0 0.2991 -4.5772 -1.4378 H 0 0 0 0 0 0 2.0240 -4.9399 -1.5404 H 0 0 0 0 0 0 2.3245 -6.3736 0.6709 H 0 0 0 0 0 0 4.0927 -4.2346 1.3758 H 0 0 0 0 0 0 6.6310 -5.7936 0.0181 H 0 0 0 0 0 0 6.0773 -4.7263 -1.2845 H 0 0 0 0 0 0 8.3553 -4.4146 -0.8626 H 0 0 0 0 0 0 10.3710 -3.0118 -0.8600 H 0 0 0 0 0 0 8.5399 -0.3145 1.9489 H 0 0 0 0 0 0 6.4905 -1.7139 1.9624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00857248 > 13_R_17_15_12_14 > 39.2373 > 9.45859e-05 > 1 > 13_R_17_15_12_14 > 17_R_18_13_41 > 13_R_17_15_12_14 > 17_R_18_13_41 > ZINC00857248-555 $$$$ ZINC00857408 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.9366 -5.2364 5.6527 C 0 0 0 0 0 0 5.3966 -3.8982 5.7707 O 0 0 0 0 0 0 4.8999 -2.9614 4.8915 C 0 0 0 0 0 0 5.3709 -1.6425 5.0287 C 0 0 0 0 0 0 4.9162 -0.6210 4.1721 C 0 0 0 0 0 0 3.9755 -0.8874 3.1509 C 0 0 0 0 0 0 3.5065 -2.2148 3.0189 C 0 0 0 0 0 0 3.9577 -3.2410 3.8728 C 0 0 0 0 0 0 3.4958 0.1854 2.2488 C 0 0 0 0 0 0 2.5863 -0.0650 1.2593 N 0 0 0 0 0 0 2.4709 1.1514 0.7398 C 0 0 0 0 0 0 3.2405 2.0456 1.3618 N 0 0 0 0 0 0 3.3189 3.0282 1.1437 H 0 0 0 0 0 0 3.9263 1.4414 2.3582 N 0 0 0 0 0 0 1.4419 1.6017 -0.6112 S 0 0 0 0 0 0 0.7052 -0.0344 -0.9604 C 0 0 0 0 0 0 -0.2907 -0.0661 -2.1204 C 0 0 0 0 0 0 -0.8247 -1.1335 -2.4108 O 0 0 0 0 0 0 -0.5155 1.0976 -2.7519 N 0 0 0 0 0 0 -1.3604 1.4204 -3.8463 C 0 0 0 0 0 0 -2.1848 0.4873 -4.5203 C 0 0 0 0 0 0 -2.9897 0.9021 -5.5969 C 0 0 0 0 0 0 -2.9776 2.2467 -6.0072 C 0 0 0 0 0 0 -2.1603 3.1791 -5.3413 C 0 0 0 0 0 0 -1.3446 2.7739 -4.2551 C 0 0 0 0 0 0 -0.5175 3.6301 -3.5536 O 0 0 0 0 0 0 -0.4802 4.9957 -3.9410 C 0 0 0 0 0 0 3.8592 -5.3030 5.8098 H 0 0 0 0 0 0 5.1876 -5.6598 4.6792 H 0 0 0 0 0 0 5.4188 -5.8508 6.4130 H 0 0 0 0 0 0 6.0902 -1.4127 5.8012 H 0 0 0 0 0 0 5.2965 0.3817 4.3024 H 0 0 0 0 0 0 2.7871 -2.4523 2.2487 H 0 0 0 0 0 0 3.5636 -4.2343 3.7233 H 0 0 0 0 0 0 0.1951 -0.3942 -0.0662 H 0 0 0 0 0 0 1.5025 -0.7454 -1.1790 H 0 0 0 0 0 0 0.0054 1.8846 -2.3884 H 0 0 0 0 0 0 -2.2200 -0.5521 -4.2335 H 0 0 0 0 0 0 -3.6164 0.1844 -6.1066 H 0 0 0 0 0 0 -3.5965 2.5635 -6.8343 H 0 0 0 0 0 0 -2.1785 4.2013 -5.6854 H 0 0 0 0 0 0 0.2139 5.5337 -3.2954 H 0 0 0 0 0 0 -0.1301 5.1097 -4.9678 H 0 0 0 0 0 0 -1.4586 5.4667 -3.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00857408 > -10.6733 > 0.000167435 > 1 > ZINC00857408-556 $$$$ ZINC00857409 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 11.5524 5.6620 0.8509 C 0 0 0 0 0 0 10.1170 5.1585 0.8334 C 0 0 0 0 0 0 9.2157 5.7545 -0.0742 C 0 0 0 0 0 0 7.8688 5.3539 -0.1218 C 0 0 0 0 0 0 7.3976 4.3396 0.7413 C 0 0 0 0 0 0 8.2961 3.7496 1.6522 C 0 0 0 0 0 0 9.6560 4.1333 1.7074 C 0 0 0 0 0 0 10.5359 3.4525 2.6810 N 0 3 0 0 0 0 10.0375 3.1055 3.7475 O 0 0 0 0 0 0 11.7033 3.2335 2.3761 O 0 5 0 0 0 0 6.0483 3.8921 0.7730 N 0 0 0 0 0 0 5.0700 4.0278 -0.1393 C 0 0 0 0 0 0 5.2097 4.5979 -1.2194 O 0 0 0 0 0 0 3.7068 3.4125 0.2204 C 0 0 1 0 0 0 3.0635 4.2721 0.4095 H 0 0 0 0 0 0 3.1271 2.6180 -0.9652 C 0 0 0 0 0 0 3.7459 2.3808 1.7369 S 0 0 0 0 0 0 2.0420 2.3931 2.1787 C 0 0 0 0 0 0 1.5346 1.4938 3.0234 N 0 0 0 0 0 0 2.0338 0.7411 3.4750 H 0 0 0 0 0 0 0.2146 1.7271 3.1987 N 0 0 0 0 0 0 0.0301 2.7911 2.4192 C 0 0 0 0 0 0 1.1297 3.2604 1.7567 N 0 0 0 0 0 0 -1.2963 3.4347 2.2741 C 0 0 0 0 0 0 -1.4742 4.5557 1.4308 C 0 0 0 0 0 0 -2.7327 5.1733 1.2868 C 0 0 0 0 0 0 -3.8568 4.6792 1.9908 C 0 0 0 0 0 0 -3.6870 3.5638 2.8318 C 0 0 0 0 0 0 -2.4266 2.9506 2.9717 C 0 0 0 0 0 0 -5.1224 5.2170 1.9122 O 0 0 0 0 0 0 -5.3201 6.3426 1.0695 C 0 0 0 0 0 0 12.2209 4.9236 0.4069 H 0 0 0 0 0 0 11.6578 6.5886 0.2858 H 0 0 0 0 0 0 11.8838 5.8617 1.8705 H 0 0 0 0 0 0 9.5499 6.5352 -0.7426 H 0 0 0 0 0 0 7.2140 5.8493 -0.8236 H 0 0 0 0 0 0 7.9497 2.9751 2.3213 H 0 0 0 0 0 0 5.7718 3.3371 1.5705 H 0 0 0 0 0 0 3.7437 1.7498 -1.1988 H 0 0 0 0 0 0 2.1180 2.2660 -0.7528 H 0 0 0 0 0 0 3.0673 3.2322 -1.8649 H 0 0 0 0 0 0 -0.6309 4.9506 0.8832 H 0 0 0 0 0 0 -2.8067 6.0253 0.6289 H 0 0 0 0 0 0 -4.5350 3.1745 3.3760 H 0 0 0 0 0 0 -2.3282 2.0958 3.6249 H 0 0 0 0 0 0 -4.7153 7.1918 1.3902 H 0 0 0 0 0 0 -5.0912 6.1069 0.0293 H 0 0 0 0 0 0 -6.3657 6.6470 1.1155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00857409 > 14_R_17_12_16_15 > 10.3813 > 0.000130919 > 1 > 14_R_17_12_16_15 > 14_R_17_12_16_15 > ZINC00857409-557 $$$$ ZINC00857410 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.1672 -1.2270 0.4850 C 0 0 0 0 0 0 -4.7491 -0.6783 0.4431 C 0 0 0 0 0 0 -4.0437 -0.5576 1.6593 C 0 0 0 0 0 0 -2.7390 -0.0340 1.6833 C 0 0 0 0 0 0 -2.1122 0.3721 0.4896 C 0 0 0 0 0 0 -2.8215 0.2638 -0.7288 C 0 0 0 0 0 0 -4.1300 -0.2679 -0.7713 C 0 0 0 0 0 0 -4.8062 -0.3643 -2.0807 N 0 3 0 0 0 0 -4.6451 0.5585 -2.8726 O 0 0 0 0 0 0 -5.4800 -1.3604 -2.3234 O 0 5 0 0 0 0 -0.8005 0.9092 0.5890 N 0 0 0 0 0 0 0.1594 1.0004 -0.3476 C 0 0 0 0 0 0 0.0299 0.5968 -1.5015 O 0 0 0 0 0 0 1.4871 1.6434 0.0884 C 0 0 2 0 0 0 1.4726 2.6320 -0.3710 H 0 0 0 0 0 0 2.6939 0.8634 -0.4674 C 0 0 0 0 0 0 1.6334 1.8560 1.9045 S 0 0 0 0 0 0 2.8710 3.1050 1.9796 C 0 0 0 0 0 0 3.5931 3.3065 3.0830 N 0 0 0 0 0 0 3.5277 2.7922 3.9493 H 0 0 0 0 0 0 4.4610 4.3230 2.8802 N 0 0 0 0 0 0 4.1755 4.6658 1.6252 C 0 0 0 0 0 0 3.1903 3.9488 1.0058 N 0 0 0 0 0 0 4.8867 5.7656 0.9330 C 0 0 0 0 0 0 4.5777 6.1054 -0.4044 C 0 0 0 0 0 0 5.2499 7.1497 -1.0703 C 0 0 0 0 0 0 6.2591 7.8883 -0.4072 C 0 0 0 0 0 0 6.5717 7.5555 0.9238 C 0 0 0 0 0 0 5.8965 6.5105 1.5842 C 0 0 0 0 0 0 6.9676 8.9230 -0.9767 O 0 0 0 0 0 0 6.6721 9.2769 -2.3198 C 0 0 0 0 0 0 -6.1951 -2.2398 0.0811 H 0 0 0 0 0 0 -6.5527 -1.2630 1.5042 H 0 0 0 0 0 0 -6.8442 -0.6031 -0.0996 H 0 0 0 0 0 0 -4.5035 -0.8645 2.5879 H 0 0 0 0 0 0 -2.2230 0.0466 2.6294 H 0 0 0 0 0 0 -2.3774 0.5867 -1.6590 H 0 0 0 0 0 0 -0.4982 1.2087 1.5048 H 0 0 0 0 0 0 2.6377 0.7634 -1.5523 H 0 0 0 0 0 0 3.6323 1.3697 -0.2432 H 0 0 0 0 0 0 2.7440 -0.1407 -0.0457 H 0 0 0 0 0 0 3.8113 5.5558 -0.9313 H 0 0 0 0 0 0 4.9706 7.3627 -2.0906 H 0 0 0 0 0 0 7.3395 8.1096 1.4438 H 0 0 0 0 0 0 6.1592 6.2788 2.6061 H 0 0 0 0 0 0 6.8625 8.4472 -3.0018 H 0 0 0 0 0 0 5.6371 9.6041 -2.4273 H 0 0 0 0 0 0 7.3124 10.1054 -2.6225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00857410 > 14_S_17_12_16_15 > 10.4211 > 0.000130329 > 1 > 14_S_17_12_16_15 > 14_S_17_12_16_15 > ZINC00857410-558 $$$$ ZINC00857412 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0020 -13.1046 -2.7326 C 0 0 0 0 0 0 -0.0948 -13.1156 -1.6403 O 0 0 0 0 0 0 0.3267 -11.9058 -1.1345 C 0 0 0 0 0 0 1.2246 -11.9432 -0.0516 C 0 0 0 0 0 0 1.7068 -10.7532 0.5276 C 0 0 0 0 0 0 1.3055 -9.4880 0.0411 C 0 0 0 0 0 0 0.4031 -9.4579 -1.0472 C 0 0 0 0 0 0 -0.0828 -10.6450 -1.6307 C 0 0 0 0 0 0 1.8113 -8.2351 0.6487 C 0 0 0 0 0 0 1.4321 -7.0081 0.1801 N 0 0 0 0 0 0 2.1147 -6.2249 1.0065 C 0 0 0 0 0 0 2.8360 -6.9200 1.8872 N 0 0 0 0 0 0 3.4319 -6.5442 2.6102 H 0 0 0 0 0 0 2.6576 -8.2437 1.6775 N 0 0 0 0 0 0 2.1139 -4.4671 0.9942 S 0 0 0 0 0 0 0.9322 -4.1989 -0.3750 C 0 0 0 0 0 0 0.6459 -2.7341 -0.7069 C 0 0 0 0 0 0 -0.2223 -2.4740 -1.5356 O 0 0 0 0 0 0 1.3750 -1.8151 -0.0492 N 0 0 0 0 0 0 1.3509 -0.3960 -0.1286 C 0 0 0 0 0 0 0.7285 0.3271 -1.1731 C 0 0 0 0 0 0 0.7655 1.7344 -1.1818 C 0 0 0 0 0 0 1.4222 2.4494 -0.1622 C 0 0 0 0 0 0 2.0526 1.7248 0.8783 C 0 0 0 0 0 0 2.0176 0.3169 0.8894 C 0 0 0 0 0 0 1.4065 3.8237 -0.2535 O 0 0 0 0 0 0 2.0506 4.5711 0.7675 C 0 0 0 0 0 0 -1.9387 -12.6120 -2.4679 H 0 0 0 0 0 0 -0.5690 -12.6144 -3.6056 H 0 0 0 0 0 0 -1.2379 -14.1307 -3.0145 H 0 0 0 0 0 0 1.5468 -12.8975 0.3388 H 0 0 0 0 0 0 2.3952 -10.8148 1.3579 H 0 0 0 0 0 0 0.0760 -8.5074 -1.4431 H 0 0 0 0 0 0 -0.7694 -10.5585 -2.4587 H 0 0 0 0 0 0 -0.0139 -4.6829 -0.1295 H 0 0 0 0 0 0 1.3113 -4.6821 -1.2761 H 0 0 0 0 0 0 2.0034 -2.2155 0.6317 H 0 0 0 0 0 0 0.2205 -0.1709 -1.9847 H 0 0 0 0 0 0 0.2840 2.2739 -1.9841 H 0 0 0 0 0 0 2.5709 2.2259 1.6808 H 0 0 0 0 0 0 2.5067 -0.2099 1.6953 H 0 0 0 0 0 0 1.6011 4.3828 1.7434 H 0 0 0 0 0 0 3.1177 4.3492 0.8109 H 0 0 0 0 0 0 1.9440 5.6349 0.5557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00857412 > -6.59668 > 6.56788e-05 > 1 > ZINC00857412-559 $$$$ ZINC00858262 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0531 -1.2180 0.5991 C 0 0 0 0 0 0 -0.7009 -1.2727 1.0313 O 0 0 0 0 0 0 0.1649 -0.3003 0.5857 C 0 0 0 0 0 0 -0.1969 0.7533 -0.2900 C 0 0 0 0 0 0 0.7602 1.7047 -0.6941 C 0 0 0 0 0 0 2.0935 1.6407 -0.2426 C 0 0 0 0 0 0 2.4425 0.5756 0.6371 C 0 0 0 0 0 0 1.4932 -0.3796 1.0443 C 0 0 0 0 0 0 4.1486 0.6942 1.0627 S 0 0 0 0 0 0 4.2472 2.1469 0.0629 C 0 0 0 0 0 0 3.1254 2.5109 -0.5718 N 0 0 0 0 0 0 5.4788 2.8309 -0.0774 N 0 0 0 0 0 0 5.7251 4.0571 -0.5666 C 0 0 0 0 0 0 4.8746 4.8920 -0.8674 O 0 0 0 0 0 0 7.1838 4.4134 -0.6121 C 0 0 0 0 0 0 8.1561 3.4665 -1.0089 C 0 0 0 0 0 0 9.5186 3.8220 -1.0583 C 0 0 0 0 0 0 9.9336 5.1246 -0.7096 C 0 0 0 0 0 0 8.9580 6.0801 -0.3394 C 0 0 0 0 0 0 7.5957 5.7252 -0.2957 C 0 0 0 0 0 0 11.3205 5.4194 -0.8026 N 0 0 0 0 0 0 12.0226 6.3798 -0.1770 C 0 0 0 0 0 0 11.5483 7.1680 0.6384 O 0 0 0 0 0 0 13.5204 6.4467 -0.5115 C 0 0 0 0 0 0 14.3780 6.1871 0.7458 C 0 0 0 0 0 0 15.8815 6.2750 0.4314 C 0 0 0 0 0 0 16.2383 7.6309 -0.1985 C 0 0 0 0 0 0 15.3873 7.9062 -1.4485 C 0 0 0 0 0 0 13.8850 7.8138 -1.1292 C 0 0 0 0 0 0 -2.5369 -0.2938 0.9181 H 0 0 0 0 0 0 -2.1295 -1.3119 -0.4850 H 0 0 0 0 0 0 -2.6054 -2.0475 1.0407 H 0 0 0 0 0 0 -1.2036 0.8538 -0.6666 H 0 0 0 0 0 0 0.4825 2.5067 -1.3604 H 0 0 0 0 0 0 1.7804 -1.1775 1.7119 H 0 0 0 0 0 0 6.2907 2.3447 0.2629 H 0 0 0 0 0 0 7.8652 2.4665 -1.2962 H 0 0 0 0 0 0 10.2426 3.0817 -1.3662 H 0 0 0 0 0 0 9.2313 7.0966 -0.0959 H 0 0 0 0 0 0 6.8602 6.4675 -0.0168 H 0 0 0 0 0 0 11.8637 4.7981 -1.3784 H 0 0 0 0 0 0 13.7498 5.6725 -1.2449 H 0 0 0 0 0 0 14.1277 6.9140 1.5211 H 0 0 0 0 0 0 14.1454 5.2067 1.1636 H 0 0 0 0 0 0 16.1640 5.4691 -0.2472 H 0 0 0 0 0 0 16.4606 6.1264 1.3437 H 0 0 0 0 0 0 17.2980 7.6563 -0.4552 H 0 0 0 0 0 0 16.0801 8.4254 0.5324 H 0 0 0 0 0 0 15.6423 7.1910 -2.2316 H 0 0 0 0 0 0 15.6217 8.8944 -1.8463 H 0 0 0 0 0 0 13.3043 7.9826 -2.0371 H 0 0 0 0 0 0 13.6115 8.6161 -0.4410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00858262 > 6.53824 > 7.26302e-05 > 1 > ZINC00858262-560 $$$$ ZINC00858475 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.2803 -1.9645 0.4382 C 0 0 0 0 0 0 -2.4528 -0.6882 0.4925 C 0 0 0 0 0 0 -2.9808 0.3525 0.8707 O 0 0 0 0 0 0 -1.1672 -0.8143 0.1260 N 0 0 0 0 0 0 -0.1863 0.1268 0.0563 C 0 0 0 0 0 0 1.1608 -0.1385 -0.1367 C 0 0 0 0 0 0 1.9425 1.0225 -0.2254 N 0 0 0 0 0 0 1.2385 2.1414 -0.0897 C 0 0 0 0 0 0 -0.4743 1.8615 0.1521 S 0 0 0 0 0 0 1.9200 3.3745 -0.1428 N 0 0 0 0 0 0 1.4008 4.6079 -0.0801 C 0 0 0 0 0 0 0.1995 4.8654 -0.0784 O 0 0 0 0 0 0 2.4170 5.7140 -0.1191 C 0 0 0 0 0 0 3.6640 5.5885 0.5362 C 0 0 0 0 0 0 4.6004 6.6413 0.5003 C 0 0 0 0 0 0 4.3026 7.8449 -0.1854 C 0 0 0 0 0 0 3.0527 7.9703 -0.8220 C 0 0 0 0 0 0 2.1150 6.9202 -0.7856 C 0 0 0 0 0 0 5.1575 8.9215 -0.2722 O 0 0 0 0 0 0 6.4137 8.8353 0.3837 C 0 0 0 0 0 0 1.8634 -1.4179 -0.2831 C 0 0 0 0 0 0 3.1055 -1.6336 -0.8272 C 0 0 0 0 0 0 3.4999 -3.0044 -0.8144 C 0 0 0 0 0 0 2.5545 -3.8236 -0.2557 C 0 0 0 0 0 0 1.1593 -2.9226 0.2699 S 0 0 0 0 0 0 -2.8655 -2.7192 1.1061 H 0 0 0 0 0 0 -4.3063 -1.7636 0.7485 H 0 0 0 0 0 0 -3.3048 -2.3626 -0.5761 H 0 0 0 0 0 0 -0.8735 -1.7496 -0.1078 H 0 0 0 0 0 0 2.9191 3.3183 -0.2359 H 0 0 0 0 0 0 3.9109 4.6918 1.0858 H 0 0 0 0 0 0 5.5397 6.5037 1.0135 H 0 0 0 0 0 0 2.8093 8.8865 -1.3403 H 0 0 0 0 0 0 1.1573 7.0413 -1.2732 H 0 0 0 0 0 0 7.0187 8.0219 -0.0190 H 0 0 0 0 0 0 6.9644 9.7630 0.2287 H 0 0 0 0 0 0 6.2933 8.6996 1.4593 H 0 0 0 0 0 0 3.7367 -0.8550 -1.2309 H 0 0 0 0 0 0 4.4511 -3.3334 -1.2087 H 0 0 0 0 0 0 2.5931 -4.8951 -0.1157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00858475 > -9.88406 > 6.70407e-05 > 1 > ZINC00858475-561 $$$$ ZINC00858476 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.1931 4.8216 -0.4683 C 0 0 0 0 0 0 -7.8504 4.1055 -0.4997 C 0 0 0 0 0 0 -6.8370 4.7461 -0.7590 O 0 0 0 0 0 0 -7.8899 2.7899 -0.2331 N 0 0 0 0 0 0 -6.8823 1.8759 -0.1780 C 0 0 0 0 0 0 -7.0446 0.5295 0.1123 C 0 0 0 0 0 0 -5.8437 -0.1929 0.0565 N 0 0 0 0 0 0 -4.7879 0.5620 -0.2284 C 0 0 0 0 0 0 -5.1879 2.2489 -0.4824 S 0 0 0 0 0 0 -3.5215 -0.0538 -0.2989 N 0 0 0 0 0 0 -2.3382 0.5162 -0.5656 C 0 0 0 0 0 0 -2.1689 1.7113 -0.7970 O 0 0 0 0 0 0 -1.1878 -0.4517 -0.5680 C 0 0 0 0 0 0 -1.2710 -1.6123 -1.3726 C 0 0 0 0 0 0 -0.2081 -2.5320 -1.4192 C 0 0 0 0 0 0 0.9505 -2.2963 -0.6605 C 0 0 0 0 0 0 1.0461 -1.1442 0.1418 C 0 0 0 0 0 0 -0.0174 -0.2065 0.1983 C 0 0 0 0 0 0 0.0231 0.9183 0.9970 O 0 0 0 0 0 0 1.2626 1.2980 1.5758 C 0 0 0 0 0 0 -8.2558 -0.2349 0.4332 C 0 0 0 0 0 0 -8.4190 -1.5979 0.3952 C 0 0 0 0 0 0 -9.7270 -2.0241 0.7721 C 0 0 0 0 0 0 -10.5518 -0.9802 1.0990 C 0 0 0 0 0 0 -9.7327 0.5501 0.9523 S 0 0 0 0 0 0 -9.6519 4.7333 0.5164 H 0 0 0 0 0 0 -9.0616 5.8818 -0.6874 H 0 0 0 0 0 0 -9.8685 4.4024 -1.2139 H 0 0 0 0 0 0 -8.8064 2.4171 -0.0415 H 0 0 0 0 0 0 -3.5011 -1.0393 -0.1022 H 0 0 0 0 0 0 -2.1484 -1.7931 -1.9772 H 0 0 0 0 0 0 -0.2778 -3.4127 -2.0419 H 0 0 0 0 0 0 1.7703 -2.9993 -0.6936 H 0 0 0 0 0 0 1.9501 -1.0059 0.7143 H 0 0 0 0 0 0 1.1477 2.2660 2.0634 H 0 0 0 0 0 0 1.5826 0.5835 2.3349 H 0 0 0 0 0 0 2.0430 1.4006 0.8204 H 0 0 0 0 0 0 -7.6448 -2.2957 0.1103 H 0 0 0 0 0 0 -10.0094 -3.0673 0.7910 H 0 0 0 0 0 0 -11.5836 -1.0153 1.4202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00858476 > 1.04078 > 8.30051e-05 > 1 > ZINC00858476-562 $$$$ ZINC00859152 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.1381 -2.5861 0.3637 C 0 0 0 0 0 0 -5.4036 -1.1164 0.0604 C 0 0 0 0 0 0 -4.5275 -0.0854 0.2501 C 0 0 0 0 0 0 -4.9185 1.3789 -0.0281 C 0 0 2 0 0 0 -4.8572 1.8893 0.9339 H 0 0 0 0 0 0 -6.3394 1.5224 -0.5305 C 0 0 0 0 0 0 -7.0435 2.7284 -0.8671 C 0 0 0 0 0 0 -8.3283 2.4530 -1.2754 C 0 0 0 0 0 0 -8.7229 0.7609 -1.2687 S 0 0 0 0 0 0 -7.1186 0.4053 -0.6935 C 0 0 0 0 0 0 -6.6854 -0.8828 -0.4197 N 0 0 0 0 0 0 -9.3015 3.3837 -1.6838 C 0 0 0 0 0 0 -10.1026 4.1485 -2.0215 N 0 0 0 0 0 0 -6.4321 3.9933 -0.7628 N 0 0 0 0 0 0 -3.9446 2.0386 -0.9604 C 0 0 0 0 0 0 -2.9941 3.0078 -0.7938 C 0 0 0 0 0 0 -2.3894 3.2003 -2.0667 C 0 0 0 0 0 0 -3.0141 2.3319 -2.9160 C 0 0 0 0 0 0 -3.9639 1.6152 -2.2566 O 0 0 0 0 0 0 -3.1816 -0.3046 0.7775 C 0 0 0 0 0 0 -2.7417 0.2603 1.7779 O 0 0 0 0 0 0 -2.4723 -1.1443 0.0054 N 0 0 0 0 0 0 -1.1576 -1.6566 0.1530 C 0 0 0 0 0 0 -0.2141 -1.1720 1.0904 C 0 0 0 0 0 0 1.0714 -1.7394 1.1573 C 0 0 0 0 0 0 1.4235 -2.7879 0.2892 C 0 0 0 0 0 0 0.4916 -3.2691 -0.6494 C 0 0 0 0 0 0 -0.8068 -2.7058 -0.7268 C 0 0 0 0 0 0 -1.7746 -3.1219 -1.6208 O 0 0 0 0 0 0 -1.4555 -4.1806 -2.5117 C 0 0 0 0 0 0 -4.7236 -2.7043 1.3661 H 0 0 0 0 0 0 -6.0498 -3.1829 0.3194 H 0 0 0 0 0 0 -4.4337 -3.0122 -0.3514 H 0 0 0 0 0 0 -7.3173 -1.6634 -0.5386 H 0 0 0 0 0 0 -5.4207 4.0331 -0.7863 H 0 0 0 0 0 0 -6.8862 4.7964 -1.1772 H 0 0 0 0 0 0 -2.7580 3.5075 0.1353 H 0 0 0 0 0 0 -1.5934 3.8829 -2.3273 H 0 0 0 0 0 0 -2.9103 2.1030 -3.9671 H 0 0 0 0 0 0 -2.9724 -1.5276 -0.7832 H 0 0 0 0 0 0 -0.4483 -0.3635 1.7656 H 0 0 0 0 0 0 1.7866 -1.3661 1.8760 H 0 0 0 0 0 0 2.4114 -3.2224 0.3418 H 0 0 0 0 0 0 0.7998 -4.0726 -1.2999 H 0 0 0 0 0 0 -2.3181 -4.3906 -3.1440 H 0 0 0 0 0 0 -0.6246 -3.9143 -3.1664 H 0 0 0 0 0 0 -1.2126 -5.0968 -1.9717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 12 13 3 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00859152 > 4_R_15_6_3_5 > 43.1876 > 0.0001607 > 1 > 4_R_15_6_3_5 > 4_R_15_6_3_5 > ZINC00859152-563 $$$$ ZINC00860568 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.3500 -5.3044 -0.4014 C 0 0 0 0 0 0 -6.9676 -4.6682 -0.5564 C 0 0 0 0 0 0 -6.6915 -3.9104 0.6122 O 0 0 0 0 0 0 -5.4852 -3.2499 0.6946 C 0 0 0 0 0 0 -5.2391 -2.5165 1.8707 C 0 0 0 0 0 0 -4.0347 -1.8089 2.0465 C 0 0 0 0 0 0 -3.0430 -1.8276 1.0377 C 0 0 0 0 0 0 -3.2899 -2.5550 -0.1451 C 0 0 0 0 0 0 -4.4955 -3.2621 -0.3179 C 0 0 0 0 0 0 -1.8048 -1.1342 1.1233 N 0 0 0 0 0 0 -1.2106 -0.5370 2.1719 C 0 0 0 0 0 0 -1.6746 -0.4968 3.3080 O 0 0 0 0 0 0 0.1420 0.1217 1.9086 C 0 0 0 0 0 0 0.7234 0.0117 0.1806 S 0 0 0 0 0 0 2.1809 1.0276 0.2288 C 0 0 0 0 0 0 2.6242 1.4007 -0.9762 N 0 0 0 0 0 0 3.7450 2.1667 -0.8481 C 0 0 0 0 0 0 4.3412 2.5067 0.3962 C 0 0 0 0 0 0 5.4909 3.3186 0.0872 C 0 0 0 0 0 0 6.4937 3.9678 0.8440 C 0 0 0 0 0 0 7.5130 4.7081 0.2137 C 0 0 0 0 0 0 7.5465 4.8117 -1.1897 C 0 0 0 0 0 0 6.5606 4.1753 -1.9662 C 0 0 0 0 0 0 5.5408 3.4348 -1.3365 C 0 0 0 0 0 0 4.4729 2.7287 -1.8869 N 0 0 0 0 0 0 4.2547 2.6341 -2.8670 H 0 0 0 0 0 0 3.7967 2.0648 1.5385 N 0 0 0 0 0 0 2.6906 1.3056 1.4407 N 0 0 0 0 0 0 -8.3819 -5.9585 0.4701 H 0 0 0 0 0 0 -9.1179 -4.5410 -0.2752 H 0 0 0 0 0 0 -8.6076 -5.8990 -1.2778 H 0 0 0 0 0 0 -6.9563 -4.0259 -1.4384 H 0 0 0 0 0 0 -6.2174 -5.4492 -0.6903 H 0 0 0 0 0 0 -5.9867 -2.4951 2.6499 H 0 0 0 0 0 0 -3.9033 -1.2562 2.9640 H 0 0 0 0 0 0 -2.5527 -2.5819 -0.9340 H 0 0 0 0 0 0 -4.6364 -3.8066 -1.2385 H 0 0 0 0 0 0 -1.2545 -1.0975 0.2774 H 0 0 0 0 0 0 0.8800 -0.3368 2.5676 H 0 0 0 0 0 0 0.0670 1.1716 2.1938 H 0 0 0 0 0 0 6.4729 3.8916 1.9217 H 0 0 0 0 0 0 8.2703 5.1970 0.8096 H 0 0 0 0 0 0 8.3298 5.3804 -1.6701 H 0 0 0 0 0 0 6.5918 4.2587 -3.0430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC00860568 > -2.33123 > 0.00017734 > 1 > ZINC00860568-564 $$$$ ZINC00860683 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -9.7046 -3.6696 3.3510 C 0 0 0 0 0 0 -8.5146 -3.5771 4.3259 C 0 0 0 0 0 0 -8.9275 -4.0826 5.7183 C 0 0 0 0 0 0 -7.2532 -4.3195 3.8246 C 0 0 0 0 0 0 -6.6250 -3.6891 2.5788 C 0 0 0 0 0 0 -5.8615 -2.7313 2.6660 O 0 0 0 0 0 0 -7.0020 -4.2580 1.3674 N 0 0 0 0 0 0 -6.8641 -3.5031 -0.1598 S 0 0 0 0 0 0 -7.6351 -2.2521 -0.1057 O 0 0 0 0 0 0 -7.1989 -4.5356 -1.1514 O 0 0 0 0 0 0 -5.1172 -3.1184 -0.2919 C 0 0 0 0 0 0 -4.2040 -4.1505 -0.5738 C 0 0 0 0 0 0 -2.8287 -3.8611 -0.6748 C 0 0 0 0 0 0 -2.3609 -2.5358 -0.4858 C 0 0 0 0 0 0 -3.2925 -1.5074 -0.2186 C 0 0 0 0 0 0 -4.6681 -1.7958 -0.1208 C 0 0 0 0 0 0 -0.9931 -2.1612 -0.5795 N 0 0 0 0 0 0 0.1110 -2.9274 -0.5266 C 0 0 0 0 0 0 0.1182 -4.1469 -0.3761 O 0 0 0 0 0 0 1.3911 -2.1548 -0.6682 C 0 0 0 0 0 0 1.5509 -1.2858 -1.7740 C 0 0 0 0 0 0 2.7443 -0.5601 -1.9527 C 0 0 0 0 0 0 3.7938 -0.6984 -1.0268 C 0 0 0 0 0 0 3.6468 -1.5617 0.0749 C 0 0 0 0 0 0 2.4555 -2.2917 0.2620 C 0 0 0 0 0 0 2.3388 -3.2972 1.6655 Cl 0 0 0 0 0 0 -9.9969 -4.7045 3.1704 H 0 0 0 0 0 0 -10.5761 -3.1478 3.7486 H 0 0 0 0 0 0 -9.4786 -3.2104 2.3875 H 0 0 0 0 0 0 -8.2589 -2.5203 4.4299 H 0 0 0 0 0 0 -8.1174 -3.9641 6.4390 H 0 0 0 0 0 0 -9.7839 -3.5267 6.1019 H 0 0 0 0 0 0 -9.2011 -5.1381 5.6963 H 0 0 0 0 0 0 -7.4739 -5.3712 3.6400 H 0 0 0 0 0 0 -6.4889 -4.3054 4.6028 H 0 0 0 0 0 0 -7.7011 -4.9926 1.3343 H 0 0 0 0 0 0 -4.5652 -5.1586 -0.7152 H 0 0 0 0 0 0 -2.1554 -4.6741 -0.9027 H 0 0 0 0 0 0 -2.9639 -0.4886 -0.0732 H 0 0 0 0 0 0 -5.3813 -1.0150 0.1011 H 0 0 0 0 0 0 -0.8068 -1.1729 -0.6293 H 0 0 0 0 0 0 0.7615 -1.1866 -2.5059 H 0 0 0 0 0 0 2.8586 0.0958 -2.8045 H 0 0 0 0 0 0 4.7126 -0.1459 -1.1612 H 0 0 0 0 0 0 4.4522 -1.6653 0.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC00860683 > -7.69685 > 7.0184e-05 > 1 > ZINC00860683-565 $$$$ ZINC00860684 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.1212 2.6511 -2.3422 C 0 0 0 0 0 0 -2.0002 3.6812 -2.5708 C 0 0 0 0 0 0 -2.5760 5.0626 -2.9328 C 0 0 0 0 0 0 -1.0649 3.7491 -1.3544 C 0 0 0 0 0 0 -1.0560 4.7134 -0.5932 O 0 0 0 0 0 0 -0.2817 2.6187 -1.1577 N 0 0 0 0 0 0 0.7698 2.3469 0.1613 S 0 0 0 0 0 0 1.2296 0.9571 0.0238 O 0 0 0 0 0 0 1.7402 3.4501 0.2155 O 0 0 0 0 0 0 -0.3274 2.4374 1.5762 C 0 0 0 0 0 0 -0.4213 3.6294 2.3179 C 0 0 0 0 0 0 -1.2978 3.7008 3.4185 C 0 0 0 0 0 0 -2.0856 2.5851 3.7799 C 0 0 0 0 0 0 -1.9661 1.3828 3.0379 C 0 0 0 0 0 0 -1.0911 1.3118 1.9357 C 0 0 0 0 0 0 -2.9389 2.7286 4.9066 N 0 0 0 0 0 0 -4.0241 2.0114 5.2476 C 0 0 0 0 0 0 -4.4769 1.0694 4.6009 O 0 0 0 0 0 0 -4.6754 2.4645 6.5227 C 0 0 0 0 0 0 -3.8864 2.5883 7.6913 C 0 0 0 0 0 0 -4.4645 2.9903 8.9108 C 0 0 0 0 0 0 -5.8411 3.2706 8.9749 C 0 0 0 0 0 0 -6.6356 3.1485 7.8197 C 0 0 0 0 0 0 -6.0653 2.7472 6.5946 C 0 0 0 0 0 0 -7.1024 2.6648 5.2117 Cl 0 0 0 0 0 0 -3.7642 2.5729 -3.2191 H 0 0 0 0 0 0 -2.7259 1.6551 -2.1405 H 0 0 0 0 0 0 -3.7503 2.9344 -1.4968 H 0 0 0 0 0 0 -1.3955 3.3501 -3.4161 H 0 0 0 0 0 0 -1.7811 5.7950 -3.0821 H 0 0 0 0 0 0 -3.1588 5.0190 -3.8528 H 0 0 0 0 0 0 -3.2267 5.4419 -2.1435 H 0 0 0 0 0 0 -0.4119 1.7776 -1.7095 H 0 0 0 0 0 0 0.1686 4.4863 2.0238 H 0 0 0 0 0 0 -1.3655 4.6275 3.9699 H 0 0 0 0 0 0 -2.5312 0.4996 3.2976 H 0 0 0 0 0 0 -0.9986 0.3977 1.3678 H 0 0 0 0 0 0 -2.7601 3.5201 5.5031 H 0 0 0 0 0 0 -2.8314 2.3546 7.6623 H 0 0 0 0 0 0 -3.8542 3.0752 9.7991 H 0 0 0 0 0 0 -6.2898 3.5766 9.9091 H 0 0 0 0 0 0 -7.6924 3.3671 7.8689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00860684 > -18.842 > 6.95888e-05 > 1 > ZINC00860684-566 $$$$ ZINC00860686 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.9280 5.8365 -4.5040 C 0 0 0 0 0 0 -1.5945 5.4286 -3.0623 C 0 0 0 0 0 0 -1.3497 3.9148 -2.9118 C 0 0 0 0 0 0 -1.0266 3.4886 -1.4759 C 0 0 0 0 0 0 -0.8931 4.3047 -0.5679 O 0 0 0 0 0 0 -0.8944 2.1178 -1.2884 N 0 0 0 0 0 0 -0.1107 1.3727 0.0372 S 0 0 0 0 0 0 -0.4352 -0.0581 -0.0596 O 0 0 0 0 0 0 1.2912 1.8153 0.0259 O 0 0 0 0 0 0 -0.9385 2.0525 1.4768 C 0 0 0 0 0 0 -0.2845 2.9920 2.2954 C 0 0 0 0 0 0 -0.9435 3.5144 3.4262 C 0 0 0 0 0 0 -2.2625 3.0998 3.7407 C 0 0 0 0 0 0 -2.9010 2.1460 2.9163 C 0 0 0 0 0 0 -2.2432 1.6250 1.7844 C 0 0 0 0 0 0 -2.9840 3.5645 4.8736 N 0 0 0 0 0 0 -2.7610 4.6409 5.6468 C 0 0 0 0 0 0 -1.9121 5.5025 5.4305 O 0 0 0 0 0 0 -3.7281 4.7988 6.7861 C 0 0 0 0 0 0 -4.2041 3.6753 7.5044 C 0 0 0 0 0 0 -5.0994 3.8458 8.5798 C 0 0 0 0 0 0 -5.5185 5.1368 8.9530 C 0 0 0 0 0 0 -5.0368 6.2598 8.2549 C 0 0 0 0 0 0 -4.1411 6.0912 7.1801 C 0 0 0 0 0 0 -6.6150 5.3409 10.2681 Cl 0 0 0 0 0 0 -2.8320 5.3406 -4.8586 H 0 0 0 0 0 0 -2.0930 6.9123 -4.5736 H 0 0 0 0 0 0 -1.1154 5.5834 -5.1859 H 0 0 0 0 0 0 -2.4081 5.7367 -2.4034 H 0 0 0 0 0 0 -0.7119 5.9775 -2.7289 H 0 0 0 0 0 0 -0.5210 3.6118 -3.5525 H 0 0 0 0 0 0 -2.2308 3.3664 -3.2457 H 0 0 0 0 0 0 -0.9381 1.4770 -2.0738 H 0 0 0 0 0 0 0.7165 3.3140 2.0469 H 0 0 0 0 0 0 -0.4120 4.2294 4.0368 H 0 0 0 0 0 0 -3.9023 1.8076 3.1398 H 0 0 0 0 0 0 -2.7258 0.8955 1.1507 H 0 0 0 0 0 0 -3.8069 3.0419 5.1234 H 0 0 0 0 0 0 -3.8764 2.6774 7.2512 H 0 0 0 0 0 0 -5.4610 2.9876 9.1274 H 0 0 0 0 0 0 -5.3511 7.2511 8.5475 H 0 0 0 0 0 0 -3.7675 6.9591 6.6536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00860686 > -18.1615 > 0.000110472 > 1 > ZINC00860686-567 $$$$ ZINC00860687 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.1276 5.2175 -4.1546 C 0 0 0 0 0 0 -2.4716 5.1073 -2.7714 C 0 0 0 0 0 0 -1.5547 3.8757 -2.6421 C 0 0 0 0 0 0 -0.9013 3.7433 -1.2626 C 0 0 0 0 0 0 -1.0319 4.6023 -0.3937 O 0 0 0 0 0 0 -0.1678 2.5784 -1.0723 N 0 0 0 0 0 0 0.8319 2.2306 0.2705 S 0 0 0 0 0 0 1.2409 0.8272 0.1124 O 0 0 0 0 0 0 1.8448 3.2921 0.3665 O 0 0 0 0 0 0 -0.2880 2.3479 1.6665 C 0 0 0 0 0 0 -0.2952 3.5023 2.4711 C 0 0 0 0 0 0 -1.1854 3.5897 3.5596 C 0 0 0 0 0 0 -2.0719 2.5279 3.8478 C 0 0 0 0 0 0 -2.0404 1.3616 3.0418 C 0 0 0 0 0 0 -1.1523 1.2751 1.9512 C 0 0 0 0 0 0 -2.9315 2.6865 4.9682 N 0 0 0 0 0 0 -4.0612 2.0260 5.2781 C 0 0 0 0 0 0 -4.5630 1.1309 4.6020 O 0 0 0 0 0 0 -4.6966 2.4806 6.5607 C 0 0 0 0 0 0 -3.9133 2.5226 7.7389 C 0 0 0 0 0 0 -4.4781 2.9234 8.9649 C 0 0 0 0 0 0 -5.8359 3.2846 9.0261 C 0 0 0 0 0 0 -6.6248 3.2441 7.8613 C 0 0 0 0 0 0 -6.0676 2.8446 6.6296 C 0 0 0 0 0 0 -7.0943 2.8647 5.2367 Cl 0 0 0 0 0 0 -3.7671 6.0992 -4.2109 H 0 0 0 0 0 0 -2.3792 5.3024 -4.9432 H 0 0 0 0 0 0 -3.7473 4.3467 -4.3710 H 0 0 0 0 0 0 -3.2489 5.0683 -2.0063 H 0 0 0 0 0 0 -1.8974 6.0142 -2.5729 H 0 0 0 0 0 0 -0.7637 3.9261 -3.3909 H 0 0 0 0 0 0 -2.1285 2.9704 -2.8421 H 0 0 0 0 0 0 -0.0776 1.8698 -1.7930 H 0 0 0 0 0 0 0.3710 4.3198 2.2352 H 0 0 0 0 0 0 -1.1856 4.4881 4.1597 H 0 0 0 0 0 0 -2.6834 0.5171 3.2414 H 0 0 0 0 0 0 -1.1259 0.3889 1.3342 H 0 0 0 0 0 0 -2.7114 3.4451 5.5928 H 0 0 0 0 0 0 -2.8740 2.2263 7.7116 H 0 0 0 0 0 0 -3.8726 2.9455 9.8603 H 0 0 0 0 0 0 -6.2746 3.5901 9.9652 H 0 0 0 0 0 0 -7.6670 3.5247 7.9083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00860687 > -12.1377 > 0.00010272 > 1 > ZINC00860687-568 $$$$ ZINC00860688 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.2633 6.3387 -3.1032 C 0 0 0 0 0 0 -1.8599 5.3049 -2.0389 C 0 0 0 0 0 0 -3.0855 4.4737 -1.6113 C 0 0 0 0 0 0 -0.6753 4.4415 -2.5351 C 0 0 0 0 0 0 -0.0559 3.5688 -1.4407 C 0 0 0 0 0 0 0.7070 4.0451 -0.6060 O 0 0 0 0 0 0 -0.4852 2.2463 -1.4225 N 0 0 0 0 0 0 -0.1885 1.1188 -0.1716 S 0 0 0 0 0 0 -0.9554 -0.0830 -0.5326 O 0 0 0 0 0 0 1.2616 1.0375 0.0538 O 0 0 0 0 0 0 -0.9836 1.8768 1.2463 C 0 0 0 0 0 0 -0.2458 2.7130 2.1038 C 0 0 0 0 0 0 -0.8776 3.3158 3.2097 C 0 0 0 0 0 0 -2.2527 3.0820 3.4619 C 0 0 0 0 0 0 -2.9766 2.2238 2.6043 C 0 0 0 0 0 0 -2.3463 1.6256 1.4950 C 0 0 0 0 0 0 -2.9476 3.6366 4.5697 N 0 0 0 0 0 0 -2.6450 4.7244 5.2986 C 0 0 0 0 0 0 -1.7358 5.5101 5.0420 O 0 0 0 0 0 0 -3.5934 5.0053 6.4274 C 0 0 0 0 0 0 -3.8933 6.3410 6.7769 C 0 0 0 0 0 0 -4.7700 6.6214 7.8437 C 0 0 0 0 0 0 -5.3460 5.5656 8.5759 C 0 0 0 0 0 0 -5.0381 4.2327 8.2463 C 0 0 0 0 0 0 -4.1624 3.9516 7.1809 C 0 0 0 0 0 0 -5.8051 2.8043 9.2400 Br 0 0 0 0 0 0 -2.6176 5.8576 -4.0157 H 0 0 0 0 0 0 -3.0605 6.9889 -2.7405 H 0 0 0 0 0 0 -1.4223 6.9796 -3.3711 H 0 0 0 0 0 0 -1.5203 5.8620 -1.1629 H 0 0 0 0 0 0 -3.9010 5.1219 -1.2876 H 0 0 0 0 0 0 -3.4603 3.8610 -2.4320 H 0 0 0 0 0 0 -2.8581 3.8143 -0.7733 H 0 0 0 0 0 0 0.1196 5.0907 -2.9048 H 0 0 0 0 0 0 -0.9761 3.8238 -3.3817 H 0 0 0 0 0 0 -1.2381 1.9314 -2.0249 H 0 0 0 0 0 0 0.8006 2.8952 1.9007 H 0 0 0 0 0 0 -0.2841 3.9496 3.8529 H 0 0 0 0 0 0 -4.0224 2.0201 2.7842 H 0 0 0 0 0 0 -2.8982 0.9704 0.8368 H 0 0 0 0 0 0 -3.8102 3.1867 4.8281 H 0 0 0 0 0 0 -3.4458 7.1555 6.2224 H 0 0 0 0 0 0 -4.9963 7.6459 8.1025 H 0 0 0 0 0 0 -6.0171 5.7755 9.3959 H 0 0 0 0 0 0 -3.9247 2.9207 6.9636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC00860688 > -20.4884 > 8.35585e-05 > 1 > ZINC00860688-569 $$$$ ZINC00861839 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4670 -2.6522 0.9164 C 0 0 0 0 0 0 -0.3066 -1.8477 0.4124 C 0 0 0 0 0 0 0.7485 -2.2782 -0.3594 C 0 0 0 0 0 0 1.8440 -0.9717 -0.7489 S 0 0 0 0 0 0 0.8389 0.1043 0.2040 C 0 0 0 0 0 0 -0.2246 -0.4914 0.7423 N 0 0 0 0 0 0 1.1772 1.4411 0.3535 N 0 0 0 0 0 0 0.6590 2.4706 1.0476 C 0 0 0 0 0 0 -0.7281 2.5917 1.2721 C 0 0 0 0 0 0 -1.2430 3.6875 1.9903 C 0 0 0 0 0 0 -0.3751 4.6885 2.4879 C 0 0 0 0 0 0 1.0121 4.5607 2.2648 C 0 0 0 0 0 0 1.5248 3.4650 1.5446 C 0 0 0 0 0 0 -0.8137 5.8129 3.2402 N 0 0 0 0 0 0 -2.0426 6.3503 3.3302 C 0 0 0 0 0 0 -3.0330 5.9498 2.7257 O 0 0 0 0 0 0 -2.1703 7.5603 4.2454 C 0 0 0 0 0 0 1.0088 -3.6045 -0.9170 C 0 0 0 0 0 0 0.0823 -4.2711 -1.3772 O 0 0 0 0 0 0 2.4088 -4.1208 -0.8998 C 0 0 0 0 0 0 3.3095 -3.7991 0.1420 C 0 0 0 0 0 0 4.6219 -4.3123 0.1403 C 0 0 0 0 0 0 5.0567 -5.1677 -0.9019 C 0 0 0 0 0 0 4.1517 -5.4978 -1.9292 C 0 0 0 0 0 0 2.8395 -4.9861 -1.9285 C 0 0 0 0 0 0 6.3189 -5.7130 -0.9839 O 0 0 0 0 0 0 7.2487 -5.4091 0.0453 C 0 0 0 0 0 0 -2.0830 -3.0102 0.0911 H 0 0 0 0 0 0 -1.1305 -3.5228 1.4791 H 0 0 0 0 0 0 -2.1092 -2.0648 1.5734 H 0 0 0 0 0 0 2.0801 1.6416 -0.0452 H 0 0 0 0 0 0 -1.4136 1.8470 0.8953 H 0 0 0 0 0 0 -2.3095 3.7317 2.1506 H 0 0 0 0 0 0 1.6988 5.3055 2.6383 H 0 0 0 0 0 0 2.5905 3.3946 1.3861 H 0 0 0 0 0 0 -0.0950 6.3019 3.7475 H 0 0 0 0 0 0 -3.2049 7.9037 4.2760 H 0 0 0 0 0 0 -1.8676 7.3075 5.2614 H 0 0 0 0 0 0 -1.5516 8.3814 3.8840 H 0 0 0 0 0 0 2.9979 -3.1592 0.9553 H 0 0 0 0 0 0 5.2754 -4.0373 0.9539 H 0 0 0 0 0 0 4.4693 -6.1552 -2.7256 H 0 0 0 0 0 0 2.1611 -5.2599 -2.7250 H 0 0 0 0 0 0 8.1917 -5.9150 -0.1614 H 0 0 0 0 0 0 7.4530 -4.3388 0.0948 H 0 0 0 0 0 0 6.8950 -5.7560 1.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00861839 > -12.7415 > 7.29107e-05 > 1 > ZINC00861839-570 $$$$ ZINC00861977 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.7343 -2.5280 -4.9311 C 0 0 0 0 0 0 -6.0930 -1.6282 -5.8046 C 0 0 0 0 0 0 -4.9053 -0.9837 -5.4057 C 0 0 0 0 0 0 -4.3579 -1.2333 -4.1299 C 0 0 0 0 0 0 -4.9994 -2.1407 -3.2603 C 0 0 0 0 0 0 -6.1869 -2.7851 -3.6592 C 0 0 0 0 0 0 -3.0713 -0.5516 -3.7065 C 0 0 0 0 0 0 -3.1627 -0.0235 -2.3948 O 0 0 0 0 0 0 -2.0990 0.5901 -1.8607 C 0 0 0 0 0 0 -1.0409 0.7808 -2.4598 O 0 0 0 0 0 0 -2.3850 1.0016 -0.5590 N 0 0 0 0 0 0 -3.7059 0.9161 0.0648 C 0 0 0 0 0 0 -3.5834 1.6663 1.3916 C 0 0 2 0 0 0 -3.9021 2.7010 1.2522 H 0 0 0 0 0 0 -2.0998 1.6436 1.7172 C 0 0 0 0 0 0 -1.4019 1.6140 0.3464 C 0 0 1 0 0 0 -1.2281 2.6341 0.0012 H 0 0 0 0 0 0 -0.0719 0.8354 0.4154 C 0 0 0 0 0 0 -0.0680 -0.3269 0.8178 O 0 0 0 0 0 0 1.0215 1.4956 -0.0008 N 0 0 0 0 0 0 2.3670 1.0442 -0.0431 C 0 0 0 0 0 0 2.8795 0.0485 0.8237 C 0 0 0 0 0 0 4.2322 -0.3355 0.7428 C 0 0 0 0 0 0 5.0846 0.2750 -0.1950 C 0 0 0 0 0 0 4.5853 1.2737 -1.0509 C 0 0 0 0 0 0 3.2331 1.6600 -0.9722 C 0 0 0 0 0 0 6.9116 -0.2427 -0.3019 Br 0 0 0 0 0 0 -4.3397 1.0717 2.4230 O 0 0 0 0 0 0 -7.6446 -3.0232 -5.2376 H 0 0 0 0 0 0 -6.5115 -1.4339 -6.7817 H 0 0 0 0 0 0 -4.4168 -0.2970 -6.0819 H 0 0 0 0 0 0 -4.5798 -2.3419 -2.2847 H 0 0 0 0 0 0 -6.6761 -3.4780 -2.9897 H 0 0 0 0 0 0 -2.8341 0.2504 -4.4072 H 0 0 0 0 0 0 -2.2582 -1.2774 -3.7554 H 0 0 0 0 0 0 -4.4886 1.3389 -0.5673 H 0 0 0 0 0 0 -3.9338 -0.1389 0.2297 H 0 0 0 0 0 0 -1.8727 0.7407 2.2887 H 0 0 0 0 0 0 -1.7930 2.4937 2.3265 H 0 0 0 0 0 0 0.8398 2.3837 -0.4384 H 0 0 0 0 0 0 2.2515 -0.4308 1.5605 H 0 0 0 0 0 0 4.6169 -1.0991 1.4024 H 0 0 0 0 0 0 5.2428 1.7411 -1.7688 H 0 0 0 0 0 0 2.8667 2.4250 -1.6410 H 0 0 0 0 0 0 -5.2534 1.0738 2.1796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00861977 > 13_S_28_12_15_14 > 16_S_11_18_15_17 > -21.6489 > 7.7147e-05 > 1 > 13_S_28_12_15_14 > 16_S_11_18_15_17 > 13_S_28_12_15_14 > 16_S_11_18_15_17 > ZINC00861977-571 $$$$ ZINC00861978 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3034 1.6236 0.0766 C 0 0 0 0 0 0 1.3961 1.9059 0.9194 C 0 0 0 0 0 0 2.5530 1.1035 0.8667 C 0 0 0 0 0 0 2.6224 0.0191 -0.0325 C 0 0 0 0 0 0 1.5235 -0.2645 -0.8708 C 0 0 0 0 0 0 0.3667 0.5377 -0.8181 C 0 0 0 0 0 0 3.8611 -0.8540 -0.0797 C 0 0 0 0 0 0 4.3117 -1.0549 -1.4078 O 0 0 0 0 0 0 5.3818 -1.8311 -1.6253 C 0 0 0 0 0 0 6.0329 -2.3714 -0.7310 O 0 0 0 0 0 0 5.6496 -1.9100 -2.9916 N 0 0 0 0 0 0 4.9665 -1.1172 -4.0133 C 0 0 0 0 0 0 5.7064 -1.3903 -5.3247 C 0 0 2 0 0 0 5.0189 -1.4920 -6.1664 H 0 0 0 0 0 0 6.5035 -2.6631 -5.0928 C 0 0 0 0 0 0 6.7075 -2.7492 -3.5701 C 0 0 2 0 0 0 7.6652 -2.2963 -3.3091 H 0 0 0 0 0 0 6.6458 -4.2098 -3.0811 C 0 0 0 0 0 0 5.6828 -4.9133 -3.3857 O 0 0 0 0 0 0 7.6694 -4.6176 -2.3135 N 0 0 0 0 0 0 7.8855 -5.8916 -1.7261 C 0 0 0 0 0 0 8.6905 -5.9481 -0.5681 C 0 0 0 0 0 0 8.9618 -7.1834 0.0519 C 0 0 0 0 0 0 8.4379 -8.3729 -0.4867 C 0 0 0 0 0 0 7.6453 -8.3278 -1.6481 C 0 0 0 0 0 0 7.3720 -7.0939 -2.2700 C 0 0 0 0 0 0 8.8074 -10.0400 0.3511 Br 0 0 0 0 0 0 6.5927 -0.3223 -5.5906 O 0 0 0 0 0 0 -0.5842 2.2387 0.1179 H 0 0 0 0 0 0 1.3460 2.7375 1.6076 H 0 0 0 0 0 0 3.3867 1.3241 1.5177 H 0 0 0 0 0 0 1.5694 -1.0986 -1.5565 H 0 0 0 0 0 0 -0.4723 0.3187 -1.4628 H 0 0 0 0 0 0 4.6562 -0.3951 0.5098 H 0 0 0 0 0 0 3.6289 -1.8157 0.3804 H 0 0 0 0 0 0 3.9363 -1.4706 -4.0845 H 0 0 0 0 0 0 4.9358 -0.0565 -3.7574 H 0 0 0 0 0 0 7.4465 -2.6819 -5.6405 H 0 0 0 0 0 0 5.9122 -3.5032 -5.4616 H 0 0 0 0 0 0 8.2982 -3.8843 -2.0277 H 0 0 0 0 0 0 9.0969 -5.0443 -0.1379 H 0 0 0 0 0 0 9.5710 -7.2216 0.9427 H 0 0 0 0 0 0 7.2473 -9.2417 -2.0632 H 0 0 0 0 0 0 6.7691 -7.0907 -3.1662 H 0 0 0 0 0 0 6.0895 0.4635 -5.7448 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00861978 > 13_S_28_12_15_14 > 16_R_11_18_15_17 > -22.638 > 8.55666e-05 > 1 > 13_S_28_12_15_14 > 16_R_11_18_15_17 > 13_S_28_12_15_14 > 16_R_11_18_15_17 > ZINC00861978-572 $$$$ ZINC00861979 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2706 7.9907 3.3644 C 0 0 0 0 0 0 0.0962 6.6379 3.7154 C 0 0 0 0 0 0 0.9030 5.6469 3.1225 C 0 0 0 0 0 0 1.8833 6.0045 2.1724 C 0 0 0 0 0 0 2.0597 7.3611 1.8289 C 0 0 0 0 0 0 1.2528 8.3522 2.4220 C 0 0 0 0 0 0 2.7642 4.9413 1.5450 C 0 0 0 0 0 0 2.0188 3.8039 1.1463 O 0 0 0 0 0 0 2.6513 2.7734 0.5756 C 0 0 0 0 0 0 3.8631 2.7316 0.3552 O 0 0 0 0 0 0 1.7472 1.7660 0.2595 N 0 0 0 0 0 0 0.3039 1.8117 0.5027 C 0 0 0 0 0 0 -0.2498 0.5054 -0.0757 C 0 0 1 0 0 0 -0.6059 0.6652 -1.0957 H 0 0 0 0 0 0 0.9507 -0.4300 -0.0961 C 0 0 0 0 0 0 2.1480 0.4980 -0.3577 C 0 0 1 0 0 0 3.0368 0.0925 0.1292 H 0 0 0 0 0 0 2.4462 0.6949 -1.8578 C 0 0 0 0 0 0 1.6121 0.3774 -2.7041 O 0 0 0 0 0 0 3.6289 1.2659 -2.1399 N 0 0 0 0 0 0 4.2017 1.5840 -3.3987 C 0 0 0 0 0 0 3.8235 0.9587 -4.6117 C 0 0 0 0 0 0 4.4522 1.3174 -5.8201 C 0 0 0 0 0 0 5.4652 2.2935 -5.8271 C 0 0 0 0 0 0 5.8541 2.9097 -4.6236 C 0 0 0 0 0 0 5.2273 2.5533 -3.4137 C 0 0 0 0 0 0 6.3131 2.7761 -7.4598 Br 0 0 0 0 0 0 -1.2825 -0.0267 0.7253 O 0 0 0 0 0 0 -0.3481 8.7510 3.8193 H 0 0 0 0 0 0 -0.6557 6.3603 4.4401 H 0 0 0 0 0 0 0.7671 4.6102 3.3958 H 0 0 0 0 0 0 2.8125 7.6466 1.1083 H 0 0 0 0 0 0 1.3877 9.3906 2.1548 H 0 0 0 0 0 0 3.5267 4.6473 2.2678 H 0 0 0 0 0 0 3.2803 5.3601 0.6797 H 0 0 0 0 0 0 -0.1578 2.6843 0.0377 H 0 0 0 0 0 0 0.1358 1.8705 1.5797 H 0 0 0 0 0 0 1.0748 -0.8989 0.8811 H 0 0 0 0 0 0 0.8451 -1.2350 -0.8252 H 0 0 0 0 0 0 4.1268 1.6054 -1.3248 H 0 0 0 0 0 0 3.0578 0.1977 -4.6381 H 0 0 0 0 0 0 4.1583 0.8412 -6.7437 H 0 0 0 0 0 0 6.6346 3.6560 -4.6316 H 0 0 0 0 0 0 5.5374 3.0362 -2.4979 H 0 0 0 0 0 0 -2.0597 0.4995 0.6091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00861979 > 13_R_28_12_15_14 > 16_S_11_18_15_17 > -28.0437 > 0.000110486 > 1 > 13_R_28_12_15_14 > 16_S_11_18_15_17 > 13_R_28_12_15_14 > 16_S_11_18_15_17 > ZINC00861979-573 $$$$ ZINC00861980 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.2106 -2.7950 -3.8182 C 0 0 0 0 0 0 6.5395 -2.9411 -2.5886 C 0 0 0 0 0 0 5.3066 -2.2930 -2.3780 C 0 0 0 0 0 0 4.7430 -1.4926 -3.3942 C 0 0 0 0 0 0 5.4145 -1.3544 -4.6269 C 0 0 0 0 0 0 6.6477 -2.0026 -4.8375 C 0 0 0 0 0 0 3.4084 -0.8075 -3.1731 C 0 0 0 0 0 0 3.3553 -0.1513 -1.9184 O 0 0 0 0 0 0 2.2321 0.4827 -1.5583 C 0 0 0 0 0 0 1.2383 0.5853 -2.2771 O 0 0 0 0 0 0 2.3756 1.0272 -0.2821 N 0 0 0 0 0 0 3.6265 1.0386 0.4770 C 0 0 0 0 0 0 3.3555 1.9116 1.7030 C 0 0 1 0 0 0 3.6694 2.9358 1.4935 H 0 0 0 0 0 0 1.8468 1.8809 1.8779 C 0 0 0 0 0 0 1.2943 1.6986 0.4536 C 0 0 2 0 0 0 1.1399 2.6749 -0.0077 H 0 0 0 0 0 0 -0.0224 0.8949 0.4659 C 0 0 0 0 0 0 -0.0483 -0.2221 0.9801 O 0 0 0 0 0 0 -1.0780 1.4815 -0.1225 N 0 0 0 0 0 0 -2.4042 0.9920 -0.2548 C 0 0 0 0 0 0 -3.1804 1.4907 -1.3231 C 0 0 0 0 0 0 -4.5109 1.0628 -1.4982 C 0 0 0 0 0 0 -5.0790 0.1400 -0.6010 C 0 0 0 0 0 0 -4.3175 -0.3527 0.4743 C 0 0 0 0 0 0 -2.9867 0.0731 0.6518 C 0 0 0 0 0 0 -6.8767 -0.4340 -0.8385 Br 0 0 0 0 0 0 4.0114 1.4413 2.8597 O 0 0 0 0 0 0 8.1558 -3.2932 -3.9802 H 0 0 0 0 0 0 6.9688 -3.5517 -1.8073 H 0 0 0 0 0 0 4.7923 -2.4089 -1.4344 H 0 0 0 0 0 0 4.9868 -0.7506 -5.4142 H 0 0 0 0 0 0 7.1613 -1.8937 -5.7820 H 0 0 0 0 0 0 2.6169 -1.5563 -3.2308 H 0 0 0 0 0 0 3.2311 -0.0847 -3.9708 H 0 0 0 0 0 0 3.8539 0.0114 0.7688 H 0 0 0 0 0 0 4.4629 1.4185 -0.1121 H 0 0 0 0 0 0 1.4647 2.7780 2.3650 H 0 0 0 0 0 0 1.5772 1.0325 2.5111 H 0 0 0 0 0 0 -0.8673 2.3271 -0.6262 H 0 0 0 0 0 0 -2.7600 2.1959 -2.0250 H 0 0 0 0 0 0 -5.0988 1.4399 -2.3218 H 0 0 0 0 0 0 -4.7554 -1.0577 1.1652 H 0 0 0 0 0 0 -2.4300 -0.3145 1.4925 H 0 0 0 0 0 0 4.9451 1.4442 2.7106 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00861980 > 13_R_28_12_15_14 > 16_R_11_18_15_17 > -21.6502 > 7.41423e-05 > 1 > 13_R_28_12_15_14 > 16_R_11_18_15_17 > 13_R_28_12_15_14 > 16_R_11_18_15_17 > ZINC00861980-574 $$$$ ZINC00862001 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1829 1.8313 0.1469 C 0 0 0 0 0 0 0.4278 1.8487 -1.0416 C 0 0 0 0 0 0 -0.8602 2.4188 -1.0502 C 0 0 0 0 0 0 -1.4061 2.9654 0.1343 C 0 0 0 0 0 0 -0.6382 2.9571 1.3174 C 0 0 0 0 0 0 0.6504 2.3877 1.3259 C 0 0 0 0 0 0 -2.6475 3.5545 0.1503 O 0 0 0 0 0 0 -3.7582 2.8417 -0.1557 C 0 0 0 0 0 0 -3.7747 1.6321 -0.3884 O 0 0 0 0 0 0 -4.8811 3.6708 -0.1322 N 0 0 0 0 0 0 -4.8778 5.0606 0.3254 C 0 0 0 0 0 0 -6.3472 5.4825 0.3703 C 0 0 2 0 0 0 -6.7371 5.3287 1.3782 H 0 0 0 0 0 0 -7.0548 4.5363 -0.5844 C 0 0 0 0 0 0 -6.2293 3.2388 -0.5298 C 0 0 1 0 0 0 -6.6149 2.5920 0.2594 H 0 0 0 0 0 0 -6.2537 2.5044 -1.8867 C 0 0 0 0 0 0 -5.9162 3.1014 -2.9078 O 0 0 0 0 0 0 -6.6280 1.2148 -1.8548 N 0 0 0 0 0 0 -6.7482 0.3023 -2.9355 C 0 0 0 0 0 0 -7.0406 0.7056 -4.2611 C 0 0 0 0 0 0 -7.1696 -0.2551 -5.2830 C 0 0 0 0 0 0 -7.0169 -1.6225 -4.9900 C 0 0 0 0 0 0 -6.7384 -2.0310 -3.6727 C 0 0 0 0 0 0 -6.6092 -1.0727 -2.6485 C 0 0 0 0 0 0 -7.1932 -2.9189 -6.3704 Br 0 0 0 0 0 0 -6.5375 6.8266 -0.0122 O 0 0 0 0 0 0 2.1711 1.3937 0.1527 H 0 0 0 0 0 0 0.8349 1.4253 -1.9484 H 0 0 0 0 0 0 -1.4328 2.4299 -1.9669 H 0 0 0 0 0 0 -1.0399 3.3870 2.2230 H 0 0 0 0 0 0 1.2311 2.3792 2.2369 H 0 0 0 0 0 0 -4.3965 5.1740 1.2982 H 0 0 0 0 0 0 -4.3219 5.6552 -0.4024 H 0 0 0 0 0 0 -8.1003 4.3799 -0.3183 H 0 0 0 0 0 0 -7.0411 4.9658 -1.5887 H 0 0 0 0 0 0 -6.7191 0.8217 -0.9324 H 0 0 0 0 0 0 -7.1725 1.7477 -4.5131 H 0 0 0 0 0 0 -7.3872 0.0575 -6.2935 H 0 0 0 0 0 0 -6.6225 -3.0815 -3.4512 H 0 0 0 0 0 0 -6.3895 -1.4045 -1.6443 H 0 0 0 0 0 0 -6.0724 7.3911 0.5869 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00862001 > 12_S_27_11_14_13 > 15_S_10_17_14_16 > -9.60635 > 5.36729e-05 > 1 > 12_S_27_11_14_13 > 15_S_10_17_14_16 > 12_S_27_11_14_13 > 15_S_10_17_14_16 > ZINC00862001-575 $$$$ ZINC00862073 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4006 2.9850 -1.4823 C 0 0 0 0 0 0 -2.0893 3.4050 -0.8128 C 0 0 0 0 0 0 -1.2808 2.2568 -0.6094 O 0 0 0 0 0 0 -0.0710 2.3882 -0.0301 C 0 0 0 0 0 0 0.3783 3.4750 0.3394 O 0 0 0 0 0 0 0.6551 1.0859 0.1119 C 0 0 0 0 0 0 0.0722 -0.1151 -0.3425 C 0 0 0 0 0 0 0.6813 -1.3087 -0.2396 N 0 0 0 0 0 0 1.8774 -1.3031 0.3174 C 0 0 0 0 0 0 2.5398 -0.2562 0.7882 N 0 0 0 0 0 0 1.9355 0.9330 0.6870 C 0 0 0 0 0 0 2.6649 1.9372 1.1812 N 0 0 0 0 0 0 2.6513 -2.8977 0.4457 S 0 0 0 0 0 0 4.3139 -2.4441 1.0471 C 0 0 0 0 0 0 5.2757 -3.6190 1.1995 C 0 0 0 0 0 0 6.4656 -3.3914 1.4036 O 0 0 0 0 0 0 4.7419 -4.8477 1.0947 N 0 0 0 0 0 0 5.3659 -6.1260 1.1529 C 0 0 0 0 0 0 6.5765 -6.3349 1.8574 C 0 0 0 0 0 0 7.1557 -7.6144 1.9264 C 0 0 0 0 0 0 6.5294 -8.7062 1.3018 C 0 0 0 0 0 0 5.3184 -8.5217 0.6065 C 0 0 0 0 0 0 4.7271 -7.2318 0.5276 C 0 0 0 0 0 0 3.5101 -7.0850 -0.1849 C 0 0 0 0 0 0 2.8970 -8.1949 -0.7975 C 0 0 0 0 0 0 3.4901 -9.4670 -0.7096 C 0 0 0 0 0 0 4.6993 -9.6293 -0.0096 C 0 0 0 0 0 0 -3.2149 2.5132 -2.4474 H 0 0 0 0 0 0 -3.9493 2.2770 -0.8609 H 0 0 0 0 0 0 -4.0432 3.8492 -1.6511 H 0 0 0 0 0 0 -2.2927 3.8890 0.1437 H 0 0 0 0 0 0 -1.5600 4.1246 -1.4392 H 0 0 0 0 0 0 -0.9045 -0.1440 -0.8027 H 0 0 0 0 0 0 3.5797 1.7723 1.5700 H 0 0 0 0 0 0 2.3203 2.8890 1.1546 H 0 0 0 0 0 0 4.7574 -1.7263 0.3563 H 0 0 0 0 0 0 4.2240 -1.9463 2.0129 H 0 0 0 0 0 0 3.7611 -4.8450 0.8571 H 0 0 0 0 0 0 7.0770 -5.5232 2.3637 H 0 0 0 0 0 0 8.0814 -7.7566 2.4645 H 0 0 0 0 0 0 6.9820 -9.6853 1.3624 H 0 0 0 0 0 0 3.0270 -6.1252 -0.2836 H 0 0 0 0 0 0 1.9703 -8.0684 -1.3386 H 0 0 0 0 0 0 3.0195 -10.3178 -1.1808 H 0 0 0 0 0 0 5.1499 -10.6093 0.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00862073 > -117.903 > 9.30407e-05 > 1 > ZINC00862073-576 $$$$ ZINC00862079 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4229 -6.1467 0.5554 C 0 0 0 0 0 0 2.5416 -6.7168 1.6741 C 0 0 0 0 0 0 1.3555 -5.9456 1.8197 O 0 0 0 0 0 0 0.2432 -6.2506 1.1162 C 0 0 0 0 0 0 0.1849 -7.1986 0.3305 O 0 0 0 0 0 0 -0.8937 -5.3146 1.3870 C 0 0 0 0 0 0 -0.7176 -4.1987 2.2309 C 0 0 0 0 0 0 -1.6985 -3.3164 2.4914 N 0 0 0 0 0 0 -2.8539 -3.5553 1.9029 C 0 0 0 0 0 0 -3.1635 -4.5559 1.0955 N 0 0 0 0 0 0 -2.1905 -5.4383 0.8404 C 0 0 0 0 0 0 -2.5759 -6.4258 0.0280 N 0 0 0 0 0 0 -4.0885 -2.3022 2.1499 S 0 0 0 0 0 0 -4.4546 -1.8950 0.4124 C 0 0 1 0 0 0 -4.8760 -2.7969 -0.0342 H 0 0 0 0 0 0 -5.5106 -0.7831 0.3122 C 0 0 0 0 0 0 -3.2088 -1.5401 -0.4132 C 0 0 0 0 0 0 -3.1862 -1.8334 -1.6056 O 0 0 0 0 0 0 -2.2114 -0.9134 0.2379 N 0 0 0 0 0 0 -0.9217 -0.5164 -0.2246 C 0 0 0 0 0 0 -0.6423 -0.3207 -1.6000 C 0 0 0 0 0 0 0.6374 0.0752 -2.0268 C 0 0 0 0 0 0 1.6583 0.2915 -1.0869 C 0 0 0 0 0 0 1.3989 0.1207 0.2864 C 0 0 0 0 0 0 0.1077 -0.2774 0.7284 C 0 0 0 0 0 0 -0.1120 -0.4288 2.1205 C 0 0 0 0 0 0 0.9252 -0.1998 3.0445 C 0 0 0 0 0 0 2.1987 0.1895 2.5939 C 0 0 0 0 0 0 2.4341 0.3505 1.2166 C 0 0 0 0 0 0 3.6824 -5.1061 0.7512 H 0 0 0 0 0 0 4.3505 -6.7123 0.4677 H 0 0 0 0 0 0 2.9151 -6.1918 -0.4086 H 0 0 0 0 0 0 3.0856 -6.6816 2.6180 H 0 0 0 0 0 0 2.3115 -7.7674 1.4892 H 0 0 0 0 0 0 0.2249 -3.9804 2.7113 H 0 0 0 0 0 0 -1.8837 -7.0620 -0.3476 H 0 0 0 0 0 0 -3.4543 -6.3504 -0.4599 H 0 0 0 0 0 0 -5.1684 0.1355 0.7897 H 0 0 0 0 0 0 -5.7405 -0.5522 -0.7291 H 0 0 0 0 0 0 -6.4403 -1.0850 0.7944 H 0 0 0 0 0 0 -2.3702 -0.7988 1.2277 H 0 0 0 0 0 0 -1.3996 -0.4615 -2.3560 H 0 0 0 0 0 0 0.8326 0.2150 -3.0800 H 0 0 0 0 0 0 2.6381 0.5954 -1.4259 H 0 0 0 0 0 0 -1.0713 -0.7294 2.5116 H 0 0 0 0 0 0 0.7404 -0.3245 4.1018 H 0 0 0 0 0 0 2.9939 0.3667 3.3035 H 0 0 0 0 0 0 3.4142 0.6530 0.8777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00862079 > 14_S_13_17_16_15 > -117.211 > 6.72098e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC00862079-577 $$$$ ZINC00862080 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7683 11.8916 -0.3798 C 0 0 0 0 0 0 -0.1754 12.4848 0.6740 C 0 0 0 0 0 0 -1.2871 11.6248 0.8919 O 0 0 0 0 0 0 -2.4141 11.7543 0.1581 C 0 0 0 0 0 0 -2.5498 12.6107 -0.7180 O 0 0 0 0 0 0 -3.4631 10.7481 0.5171 C 0 0 0 0 0 0 -3.1953 9.7420 1.4682 C 0 0 0 0 0 0 -4.0938 8.8024 1.8119 N 0 0 0 0 0 0 -5.2590 8.8738 1.1991 C 0 0 0 0 0 0 -5.6496 9.7567 0.2953 N 0 0 0 0 0 0 -4.7590 10.6962 -0.0431 C 0 0 0 0 0 0 -5.2237 11.5587 -0.9507 N 0 0 0 0 0 0 -6.3759 7.5418 1.5656 S 0 0 0 0 0 0 -6.6815 6.9330 -0.1241 C 0 0 2 0 0 0 -7.1787 7.7434 -0.6594 H 0 0 0 0 0 0 -7.6292 5.7233 -0.1166 C 0 0 0 0 0 0 -5.3982 6.6157 -0.9065 C 0 0 0 0 0 0 -5.3881 6.7908 -2.1220 O 0 0 0 0 0 0 -4.3554 6.1516 -0.1932 N 0 0 0 0 0 0 -3.0291 5.8325 -0.6101 C 0 0 0 0 0 0 -2.7159 5.5290 -1.9584 C 0 0 0 0 0 0 -1.4000 5.2135 -2.3398 C 0 0 0 0 0 0 -0.3752 5.1868 -1.3799 C 0 0 0 0 0 0 -0.6661 5.4674 -0.0311 C 0 0 0 0 0 0 -1.9938 5.7854 0.3651 C 0 0 0 0 0 0 -2.2436 6.0523 1.7346 C 0 0 0 0 0 0 -1.2011 6.0129 2.6800 C 0 0 0 0 0 0 0.1083 5.7010 2.2742 C 0 0 0 0 0 0 0.3744 5.4275 0.9205 C 0 0 0 0 0 0 1.1201 10.9040 -0.0808 H 0 0 0 0 0 0 0.2704 11.7940 -1.3450 H 0 0 0 0 0 0 1.6408 12.5295 -0.5204 H 0 0 0 0 0 0 -0.4991 13.4861 0.3850 H 0 0 0 0 0 0 0.3578 12.5936 1.6185 H 0 0 0 0 0 0 -2.2427 9.6607 1.9708 H 0 0 0 0 0 0 -6.0854 11.3542 -1.4315 H 0 0 0 0 0 0 -4.5886 12.2163 -1.3856 H 0 0 0 0 0 0 -7.8241 5.3706 -1.1305 H 0 0 0 0 0 0 -7.2097 4.8922 0.4509 H 0 0 0 0 0 0 -8.5886 5.9837 0.3304 H 0 0 0 0 0 0 -4.5152 6.1210 0.8025 H 0 0 0 0 0 0 -3.4736 5.5236 -2.7269 H 0 0 0 0 0 0 -1.1798 4.9893 -3.3733 H 0 0 0 0 0 0 0.6325 4.9433 -1.6839 H 0 0 0 0 0 0 -3.2313 6.2996 2.0909 H 0 0 0 0 0 0 -1.4096 6.2236 3.7191 H 0 0 0 0 0 0 0.9077 5.6693 3.0004 H 0 0 0 0 0 0 1.3824 5.1855 0.6163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00862080 > 14_R_13_17_16_15 > -117.211 > 7.91478e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC00862080-578 $$$$ ZINC00862123 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.7094 -5.4388 0.1406 C 0 0 0 0 0 0 5.3056 -5.2469 0.0431 O 0 0 0 0 0 0 4.8125 -3.9710 0.2001 C 0 0 0 0 0 0 5.6111 -2.8307 0.4539 C 0 0 0 0 0 0 5.0144 -1.5635 0.5998 C 0 0 0 0 0 0 3.6200 -1.3930 0.4993 C 0 0 0 0 0 0 2.8254 -2.5394 0.2456 C 0 0 0 0 0 0 3.4182 -3.8102 0.0980 C 0 0 0 0 0 0 1.4284 -2.3955 0.1411 C 0 0 0 0 0 0 0.8203 -1.1301 0.2872 C 0 0 0 0 0 0 -0.5551 -0.6717 0.2352 C 0 0 0 0 0 0 -0.6523 0.6952 0.4139 C 0 0 0 0 0 0 0.8921 1.4649 0.7017 S 0 0 0 0 0 0 1.7327 -0.0640 0.5371 C 0 0 0 0 0 0 3.0890 -0.1606 0.6449 N 0 0 0 0 0 0 -1.8402 1.5849 0.4597 C 0 0 0 0 0 0 -2.9263 1.1279 0.8143 O 0 0 0 0 0 0 -1.6515 2.8554 0.0522 N 0 0 0 0 0 0 -2.5733 3.9360 -0.0090 C 0 0 0 0 0 0 -2.0354 5.2370 -0.0955 C 0 0 0 0 0 0 -2.8808 6.3608 -0.1770 C 0 0 0 0 0 0 -4.2871 6.2043 -0.1823 C 0 0 0 0 0 0 -4.8234 4.8996 -0.1079 C 0 0 0 0 0 0 -3.9790 3.7751 -0.0258 C 0 0 0 0 0 0 -5.2133 7.3714 -0.2668 C 0 0 0 0 0 0 -6.4410 7.2677 -0.2810 O 0 0 0 0 0 0 -4.5696 8.5517 -0.3270 O 0 0 0 0 0 0 -5.3245 9.7476 -0.4090 C 0 0 0 0 0 0 -1.6131 -1.5713 0.0100 N 0 0 0 0 0 0 6.9393 -6.4941 -0.0058 H 0 0 0 0 0 0 7.2431 -4.8761 -0.6266 H 0 0 0 0 0 0 7.0835 -5.1537 1.1248 H 0 0 0 0 0 0 6.6841 -2.8971 0.5416 H 0 0 0 0 0 0 5.6361 -0.7019 0.7930 H 0 0 0 0 0 0 2.8048 -4.6779 -0.0960 H 0 0 0 0 0 0 0.8080 -3.2569 -0.0547 H 0 0 0 0 0 0 -0.7005 3.0845 -0.1868 H 0 0 0 0 0 0 -0.9658 5.3889 -0.0933 H 0 0 0 0 0 0 -2.4345 7.3430 -0.2355 H 0 0 0 0 0 0 -5.8945 4.7523 -0.1158 H 0 0 0 0 0 0 -4.4372 2.7984 0.0153 H 0 0 0 0 0 0 -4.6563 10.6075 -0.4495 H 0 0 0 0 0 0 -5.9448 9.7546 -1.3063 H 0 0 0 0 0 0 -5.9717 9.8588 0.4620 H 0 0 0 0 0 0 -2.5430 -1.1942 0.1723 H 0 0 0 0 0 0 -1.5159 -2.5391 0.2768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00862123 > 23.1817 > 0.000101928 > 1 > ZINC00862123-579 $$$$ ZINC00862124 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.4077 -2.4529 -1.5040 C 0 0 0 0 0 0 3.6086 -3.7545 -1.6127 C 0 0 0 0 0 0 2.2480 -3.4921 -1.3167 O 0 0 0 0 0 0 1.3569 -4.5028 -1.3507 C 0 0 0 0 0 0 1.6607 -5.6624 -1.6345 O 0 0 0 0 0 0 -0.0293 -4.0677 -1.0130 C 0 0 0 0 0 0 -0.3405 -2.7145 -0.7386 C 0 0 0 0 0 0 -1.6616 -2.3356 -0.4355 C 0 0 0 0 0 0 -2.6823 -3.3027 -0.3974 C 0 0 0 0 0 0 -2.3904 -4.6588 -0.6505 C 0 0 0 0 0 0 -1.0627 -5.0316 -0.9697 C 0 0 0 0 0 0 -3.4747 -5.5760 -0.6148 N 0 0 0 0 0 0 -3.4596 -6.9018 -0.3762 C 0 0 0 0 0 0 -2.4339 -7.5552 -0.1893 O 0 0 0 0 0 0 -4.7737 -7.5921 -0.3985 C 0 0 0 0 0 0 -5.1028 -8.8948 -0.7216 C 0 0 0 0 0 0 -6.5237 -9.1482 -0.5765 C 0 0 0 0 0 0 -7.3360 -10.2803 -0.8014 C 0 0 0 0 0 0 -8.7236 -10.2291 -0.5662 C 0 0 0 0 0 0 -9.5220 -11.3686 -0.7946 C 0 0 0 0 0 0 -10.9097 -11.3341 -0.5640 C 0 0 0 0 0 0 -11.4911 -10.1311 -0.0976 C 0 0 0 0 0 0 -10.6896 -8.9956 0.1284 C 0 0 0 0 0 0 -9.3001 -9.0208 -0.0995 C 0 0 0 0 0 0 -8.5688 -7.9095 0.1292 N 0 0 0 0 0 0 -7.2290 -8.0007 -0.1105 C 0 0 0 0 0 0 -6.1443 -6.6468 0.1378 S 0 0 0 0 0 0 -11.6117 -12.4921 -0.8130 O 0 0 0 0 0 0 -13.0143 -12.4858 -0.5897 C 0 0 0 0 0 0 -4.2253 -9.9034 -1.1597 N 0 0 0 0 0 0 5.4606 -2.6253 -1.7269 H 0 0 0 0 0 0 4.0352 -1.7049 -2.2042 H 0 0 0 0 0 0 4.3422 -2.0361 -0.4987 H 0 0 0 0 0 0 4.0022 -4.4975 -0.9174 H 0 0 0 0 0 0 3.6958 -4.1674 -2.6189 H 0 0 0 0 0 0 0.4266 -1.9536 -0.7628 H 0 0 0 0 0 0 -1.8918 -1.2998 -0.2320 H 0 0 0 0 0 0 -3.6899 -2.9921 -0.1621 H 0 0 0 0 0 0 -0.8201 -6.0607 -1.1937 H 0 0 0 0 0 0 -4.3916 -5.1706 -0.7084 H 0 0 0 0 0 0 -6.8802 -11.1910 -1.1596 H 0 0 0 0 0 0 -9.0739 -12.2847 -1.1510 H 0 0 0 0 0 0 -12.5492 -10.0495 0.0955 H 0 0 0 0 0 0 -11.1467 -8.0841 0.4842 H 0 0 0 0 0 0 -13.4213 -13.4677 -0.8310 H 0 0 0 0 0 0 -13.2508 -12.2789 0.4548 H 0 0 0 0 0 0 -13.5161 -11.7558 -1.2262 H 0 0 0 0 0 0 -3.2365 -9.6897 -1.0580 H 0 0 0 0 0 0 -4.4491 -10.8726 -0.9930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00862124 > 20.3862 > 6.55858e-05 > 1 > ZINC00862124-580 $$$$ ZINC00862165 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2777 2.8813 -1.9069 C 0 0 0 0 0 0 0.4225 2.7059 -0.6843 O 0 0 0 0 0 0 0.9535 1.4647 -0.4109 C 0 0 0 0 0 0 1.6320 1.3163 0.8136 C 0 0 0 0 0 0 2.2076 0.0848 1.1797 C 0 0 0 0 0 0 2.1077 -1.0330 0.3184 C 0 0 0 0 0 0 1.4369 -0.8852 -0.9133 C 0 0 0 0 0 0 0.8616 0.3479 -1.2767 C 0 0 0 0 0 0 2.6712 -2.3071 0.6010 N 0 0 0 0 0 0 3.1373 -2.8128 1.7569 C 0 0 0 0 0 0 3.1440 -2.2138 2.8285 O 0 0 0 0 0 0 3.6835 -4.2397 1.7101 C 0 0 0 0 0 0 3.4659 -5.0959 0.1122 S 0 0 0 0 0 0 4.2105 -6.6264 0.5461 C 0 0 0 0 0 0 4.7735 -6.9908 1.6999 N 0 0 0 0 0 0 5.2019 -8.2858 1.5126 N 0 0 0 0 0 0 4.8644 -8.6014 0.2613 C 0 0 0 0 0 0 4.2349 -7.5941 -0.4028 O 0 0 0 0 0 0 5.1042 -9.8984 -0.4425 C 0 0 0 0 0 0 4.6058 -9.9062 -1.8118 N 0 0 0 0 0 0 4.6620 -10.9067 -2.7066 C 0 0 0 0 0 0 5.2547 -12.1505 -2.3928 C 0 0 0 0 0 0 5.2960 -13.1775 -3.3560 C 0 0 0 0 0 0 4.7472 -12.9685 -4.6342 C 0 0 0 0 0 0 4.1561 -11.7320 -4.9511 C 0 0 0 0 0 0 4.1135 -10.7034 -3.9898 C 0 0 0 0 0 0 4.7877 -13.9559 -5.5582 F 0 0 0 0 0 0 0.3711 2.7073 -2.7663 H 0 0 0 0 0 0 -1.1448 2.2223 -1.9678 H 0 0 0 0 0 0 -0.6393 3.9076 -1.9699 H 0 0 0 0 0 0 1.7137 2.1608 1.4819 H 0 0 0 0 0 0 2.7254 0.0294 2.1251 H 0 0 0 0 0 0 1.3514 -1.7201 -1.5930 H 0 0 0 0 0 0 0.3549 0.4111 -2.2269 H 0 0 0 0 0 0 2.6969 -2.9639 -0.1653 H 0 0 0 0 0 0 4.7450 -4.2053 1.9576 H 0 0 0 0 0 0 3.1935 -4.8178 2.4946 H 0 0 0 0 0 0 6.1765 -10.0976 -0.4399 H 0 0 0 0 0 0 4.6233 -10.6933 0.1288 H 0 0 0 0 0 0 4.1703 -9.0333 -2.0840 H 0 0 0 0 0 0 5.6830 -12.3368 -1.4197 H 0 0 0 0 0 0 5.7485 -14.1284 -3.1178 H 0 0 0 0 0 0 3.7362 -11.5764 -5.9335 H 0 0 0 0 0 0 3.6557 -9.7608 -4.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00862165 > -24.4921 > 5.95582e-05 > 1 > ZINC00862165-581 $$$$ ZINC00862167 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3872 4.5658 -1.4258 C 0 0 0 0 0 0 0.0599 3.1030 -1.4271 C 0 0 0 0 0 0 0.7332 2.8410 -0.2048 O 0 0 0 0 0 0 1.2197 1.5711 0.0161 C 0 0 0 0 0 0 1.8717 1.3428 1.2428 C 0 0 0 0 0 0 2.4018 0.0774 1.5585 C 0 0 0 0 0 0 2.2818 -0.9944 0.6430 C 0 0 0 0 0 0 1.6375 -0.7667 -0.5906 C 0 0 0 0 0 0 1.1078 0.5002 -0.9035 C 0 0 0 0 0 0 2.7997 -2.2981 0.8730 N 0 0 0 0 0 0 3.2308 -2.8726 2.0102 C 0 0 0 0 0 0 3.2393 -2.3254 3.1091 O 0 0 0 0 0 0 3.7319 -4.3128 1.9035 C 0 0 0 0 0 0 3.5137 -5.0849 0.2634 S 0 0 0 0 0 0 4.2019 -6.6577 0.6347 C 0 0 0 0 0 0 4.7336 -7.0945 1.7782 N 0 0 0 0 0 0 5.1236 -8.3925 1.5357 N 0 0 0 0 0 0 4.7972 -8.6372 0.2657 C 0 0 0 0 0 0 4.2112 -7.5796 -0.3589 O 0 0 0 0 0 0 5.0072 -9.9066 -0.4957 C 0 0 0 0 0 0 4.5318 -9.8332 -1.8712 N 0 0 0 0 0 0 4.5709 -10.7915 -2.8119 C 0 0 0 0 0 0 5.1184 -12.0675 -2.5491 C 0 0 0 0 0 0 5.1430 -13.0485 -3.5597 C 0 0 0 0 0 0 4.6225 -12.7614 -4.8346 C 0 0 0 0 0 0 4.0765 -11.4926 -5.1007 C 0 0 0 0 0 0 4.0507 -10.5099 -4.0920 C 0 0 0 0 0 0 4.6470 -13.7046 -5.8040 F 0 0 0 0 0 0 0.4689 5.2345 -1.3335 H 0 0 0 0 0 0 -0.9112 4.8157 -2.3482 H 0 0 0 0 0 0 -1.0599 4.7664 -0.5918 H 0 0 0 0 0 0 0.7241 2.9233 -2.2739 H 0 0 0 0 0 0 -0.8108 2.4534 -1.5294 H 0 0 0 0 0 0 1.9681 2.1517 1.9519 H 0 0 0 0 0 0 2.9009 -0.0395 2.5083 H 0 0 0 0 0 0 1.5376 -1.5652 -1.3110 H 0 0 0 0 0 0 0.6200 0.6244 -1.8576 H 0 0 0 0 0 0 2.8171 -2.9185 0.0767 H 0 0 0 0 0 0 4.7897 -4.3248 2.1684 H 0 0 0 0 0 0 3.2108 -4.9111 2.6520 H 0 0 0 0 0 0 6.0725 -10.1405 -0.4864 H 0 0 0 0 0 0 4.4918 -10.7116 0.0295 H 0 0 0 0 0 0 4.1288 -8.9346 -2.1078 H 0 0 0 0 0 0 5.5242 -12.3135 -1.5796 H 0 0 0 0 0 0 5.5610 -14.0238 -3.3605 H 0 0 0 0 0 0 3.6782 -11.2770 -6.0808 H 0 0 0 0 0 0 3.6275 -9.5415 -4.3149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00862167 > -26.2009 > 0.000139377 > 1 > ZINC00862167-582 $$$$ ZINC00862170 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5109 -1.3885 1.1959 C 0 0 0 0 0 0 -2.2342 -0.6290 0.0769 C 0 0 0 0 0 0 -2.3434 0.8629 0.3649 C 0 0 0 0 0 0 -3.5571 1.3553 0.8892 C 0 0 0 0 0 0 -3.7008 2.7181 1.2043 C 0 0 0 0 0 0 -2.6264 3.6024 1.0054 C 0 0 0 0 0 0 -1.4046 3.1304 0.4843 C 0 0 0 0 0 0 -1.2643 1.7614 0.1462 C 0 0 0 0 0 0 -0.0101 1.3092 -0.3301 N 0 0 0 0 0 0 0.2847 0.9956 -1.6007 C 0 0 0 0 0 0 -0.5519 0.9287 -2.4978 O 0 0 0 0 0 0 1.7448 0.6760 -1.9111 C 0 0 0 0 0 0 2.9343 1.3373 -0.6962 S 0 0 0 0 0 0 4.4105 0.7649 -1.4559 C 0 0 0 0 0 0 4.5555 0.0043 -2.5432 N 0 0 0 0 0 0 5.9128 -0.1559 -2.7059 N 0 0 0 0 0 0 6.4792 0.5217 -1.7009 C 0 0 0 0 0 0 5.5841 1.1223 -0.8782 O 0 0 0 0 0 0 7.9407 0.6653 -1.4207 C 0 0 0 0 0 0 8.7688 -0.0385 -2.3884 N 0 0 0 0 0 0 10.1086 -0.1195 -2.4364 C 0 0 0 0 0 0 10.9252 0.5184 -1.4757 C 0 0 0 0 0 0 12.3274 0.4120 -1.5569 C 0 0 0 0 0 0 12.9198 -0.3298 -2.5951 C 0 0 0 0 0 0 12.1107 -0.9664 -3.5537 C 0 0 0 0 0 0 10.7084 -0.8616 -3.4746 C 0 0 0 0 0 0 14.2669 -0.4307 -2.6712 F 0 0 0 0 0 0 -0.2594 4.1076 0.2792 C 0 0 0 0 0 0 -0.4911 -1.0264 1.3249 H 0 0 0 0 0 0 -2.0304 -1.2711 2.1472 H 0 0 0 0 0 0 -1.4601 -2.4540 0.9719 H 0 0 0 0 0 0 -3.2352 -1.0423 -0.0504 H 0 0 0 0 0 0 -1.7368 -0.7950 -0.8771 H 0 0 0 0 0 0 -4.3866 0.6844 1.0585 H 0 0 0 0 0 0 -4.6355 3.0842 1.6037 H 0 0 0 0 0 0 -2.7477 4.6463 1.2553 H 0 0 0 0 0 0 0.7811 1.4212 0.2855 H 0 0 0 0 0 0 1.8517 -0.4074 -1.9719 H 0 0 0 0 0 0 1.9825 1.0760 -2.8977 H 0 0 0 0 0 0 8.1920 1.7264 -1.4254 H 0 0 0 0 0 0 8.1409 0.2830 -0.4192 H 0 0 0 0 0 0 8.2224 -0.5119 -3.1010 H 0 0 0 0 0 0 10.4953 1.0932 -0.6698 H 0 0 0 0 0 0 12.9531 0.8986 -0.8240 H 0 0 0 0 0 0 12.5694 -1.5346 -4.3488 H 0 0 0 0 0 0 10.1021 -1.3567 -4.2191 H 0 0 0 0 0 0 0.0391 4.1240 -0.7695 H 0 0 0 0 0 0 -0.5435 5.1214 0.5616 H 0 0 0 0 0 0 0.6025 3.8192 0.8810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00862170 > -25.0986 > 9.10959e-05 > 1 > ZINC00862170-583 $$$$ ZINC00862177 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.4572 -8.4137 -0.2821 C 0 0 0 0 0 0 -3.1028 -8.0005 -0.1782 O 0 0 0 0 0 0 -2.1298 -8.9716 -0.0426 C 0 0 0 0 0 0 -2.4016 -10.3623 -0.0110 C 0 0 0 0 0 0 -1.3535 -11.2912 0.1295 C 0 0 0 0 0 0 -0.0255 -10.8427 0.2395 C 0 0 0 0 0 0 0.2571 -9.4649 0.2095 C 0 0 0 0 0 0 -0.7930 -8.5256 0.0692 C 0 0 0 0 0 0 -0.6091 -7.1185 0.0279 N 0 0 0 0 0 0 0.5002 -6.3678 0.1231 C 0 0 0 0 0 0 1.6354 -6.8128 0.2726 O 0 0 0 0 0 0 0.3147 -4.8544 0.0381 C 0 0 0 0 0 0 -1.4120 -4.2992 -0.1668 S 0 0 0 0 0 0 -1.2412 -2.5347 -0.0431 C 0 0 0 0 0 0 -0.0037 -2.0376 -0.1675 N 0 0 0 0 0 0 -0.0290 -0.6788 -0.0615 C 0 0 0 0 0 0 -1.2085 0.0856 0.1497 C 0 0 0 0 0 0 -0.7952 1.4681 0.2012 C 0 0 0 0 0 0 -1.4403 2.7152 0.3799 C 0 0 0 0 0 0 -0.7019 3.9137 0.3751 C 0 0 0 0 0 0 0.6933 3.8948 0.1924 C 0 0 0 0 0 0 1.3675 2.6645 0.0111 C 0 0 0 0 0 0 0.6224 1.4708 0.0171 C 0 0 0 0 0 0 1.0684 0.1631 -0.1404 N 0 0 0 0 0 0 2.0281 -0.1131 -0.2866 H 0 0 0 0 0 0 2.7266 2.5398 -0.1750 O 0 0 0 0 0 0 3.5115 3.7238 -0.1860 C 0 0 0 0 0 0 -3.1490 2.7879 0.6076 Cl 0 0 0 0 0 0 -2.3903 -0.5382 0.2557 N 0 0 0 0 0 0 -2.3950 -1.8796 0.1538 N 0 0 0 0 0 0 -4.6183 -9.0342 -1.1646 H 0 0 0 0 0 0 -4.7777 -8.9577 0.6075 H 0 0 0 0 0 0 -5.0945 -7.5346 -0.3773 H 0 0 0 0 0 0 -3.4072 -10.7441 -0.0931 H 0 0 0 0 0 0 -1.5689 -12.3497 0.1527 H 0 0 0 0 0 0 0.7805 -11.5541 0.3471 H 0 0 0 0 0 0 1.2875 -9.1572 0.2957 H 0 0 0 0 0 0 -1.4685 -6.5965 -0.0882 H 0 0 0 0 0 0 0.9120 -4.4840 -0.7954 H 0 0 0 0 0 0 0.7237 -4.4139 0.9478 H 0 0 0 0 0 0 -1.2141 4.8546 0.5133 H 0 0 0 0 0 0 1.2202 4.8366 0.1955 H 0 0 0 0 0 0 3.2157 4.3911 -0.9968 H 0 0 0 0 0 0 3.4438 4.2562 0.7637 H 0 0 0 0 0 0 4.5578 3.4609 -0.3417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 30 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC00862177 > -14.1214 > 8.83544e-05 > 1 > ZINC00862177-584 $$$$ ZINC00862290 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.4332 1.8272 1.0318 C 0 0 0 0 0 0 7.2960 1.2119 0.4460 O 0 0 0 0 0 0 7.3080 -0.1574 0.2797 C 0 0 0 0 0 0 8.3105 -1.0077 0.8074 C 0 0 0 0 0 0 8.2435 -2.4004 0.6112 C 0 0 0 0 0 0 7.1811 -2.9727 -0.1191 C 0 0 0 0 0 0 6.1745 -2.1303 -0.6299 C 0 0 0 0 0 0 6.2445 -0.7332 -0.4527 C 0 0 0 0 0 0 5.2377 0.0580 -0.9448 O 0 0 0 0 0 0 5.4202 0.7219 -2.1105 C 0 0 0 0 0 0 6.4180 0.6022 -2.8264 O 0 0 0 0 0 0 4.2681 1.6059 -2.4580 C 0 0 0 0 0 0 4.2953 2.3295 -3.6728 C 0 0 0 0 0 0 3.2245 3.1719 -4.0316 C 0 0 0 0 0 0 2.1134 3.3010 -3.1777 C 0 0 0 0 0 0 2.0744 2.5880 -1.9650 C 0 0 0 0 0 0 3.1449 1.7451 -1.6056 C 0 0 0 0 0 0 7.0641 -4.4267 -0.3214 C 0 0 0 0 0 0 7.9647 -5.3178 -0.8120 C 0 0 0 0 0 0 9.2812 -4.9575 -1.3798 C 0 0 0 0 0 0 9.7246 -3.8177 -1.4923 O 0 0 0 0 0 0 10.0485 -5.9725 -1.8115 N 0 0 0 0 0 0 9.7480 -7.2920 -1.8091 C 0 0 0 0 0 0 10.7935 -8.4439 -2.3716 S 0 0 0 0 0 0 8.5265 -7.5987 -1.3144 N 0 0 0 0 0 0 7.6088 -6.7475 -0.8277 C 0 0 0 0 0 0 6.5407 -7.2012 -0.4181 O 0 0 0 0 0 0 8.3019 2.9091 1.0194 H 0 0 0 0 0 0 8.5592 1.5228 2.0715 H 0 0 0 0 0 0 9.3426 1.5994 0.4740 H 0 0 0 0 0 0 9.1421 -0.6167 1.3723 H 0 0 0 0 0 0 9.0190 -3.0276 1.0256 H 0 0 0 0 0 0 5.3438 -2.5517 -1.1767 H 0 0 0 0 0 0 5.1436 2.2403 -4.3376 H 0 0 0 0 0 0 3.2576 3.7193 -4.9626 H 0 0 0 0 0 0 1.2925 3.9476 -3.4523 H 0 0 0 0 0 0 1.2226 2.6883 -1.3078 H 0 0 0 0 0 0 3.0909 1.2120 -0.6673 H 0 0 0 0 0 0 6.1270 -4.8203 0.0492 H 0 0 0 0 0 0 10.9475 -5.7137 -2.1905 H 0 0 0 0 0 0 8.2726 -8.5755 -1.3097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 M END > ZINC00862290 > -14.5655 > 9.83974e-05 > 1 > ZINC00862290-585 $$$$ ZINC00862291 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.8553 -3.1306 -5.4152 C 0 0 0 0 0 0 -5.8821 -2.3993 -6.1459 O 0 0 0 0 0 0 -4.9527 -1.6685 -5.4389 C 0 0 0 0 0 0 -4.0040 -0.9470 -6.1884 C 0 0 0 0 0 0 -3.0163 -0.1721 -5.5501 C 0 0 0 0 0 0 -2.9552 -0.1028 -4.1405 C 0 0 0 0 0 0 -3.9085 -0.8264 -3.3847 C 0 0 0 0 0 0 -4.8965 -1.6009 -4.0252 C 0 0 0 0 0 0 -1.8952 0.7269 -3.4943 C 0 0 0 0 0 0 -1.0670 1.3810 -4.1338 O 0 0 0 0 0 0 -1.9331 0.6634 -2.1435 O 0 0 0 0 0 0 -1.0689 1.4328 -1.4069 C 0 0 0 0 0 0 0.0980 0.8461 -0.8765 C 0 0 0 0 0 0 0.9873 1.6004 -0.0830 C 0 0 0 0 0 0 0.6986 2.9571 0.1613 C 0 0 0 0 0 0 -0.4740 3.5452 -0.3510 C 0 0 0 0 0 0 -1.3771 2.7854 -1.1347 C 0 0 0 0 0 0 -2.5526 3.2850 -1.6560 O 0 0 0 0 0 0 -2.8374 4.6637 -1.4755 C 0 0 0 0 0 0 2.2306 1.0254 0.4574 C 0 0 0 0 0 0 2.4269 -0.1065 1.1827 C 0 0 0 0 0 0 1.3452 -0.9671 1.7061 C 0 0 0 0 0 0 0.1411 -0.7564 1.5834 O 0 0 0 0 0 0 1.7235 -2.0660 2.3803 N 0 0 0 0 0 0 2.9851 -2.4638 2.6662 C 0 0 0 0 0 0 3.3112 -3.8478 3.5114 S 0 0 0 0 0 0 3.9598 -1.6410 2.2144 N 0 0 0 0 0 0 3.8059 -0.5040 1.5165 C 0 0 0 0 0 0 4.8090 0.1296 1.1901 O 0 0 0 0 0 0 -6.3916 -3.8843 -4.7774 H 0 0 0 0 0 0 -7.4745 -2.4711 -4.8055 H 0 0 0 0 0 0 -7.5137 -3.6489 -6.1122 H 0 0 0 0 0 0 -4.0364 -0.9890 -7.2673 H 0 0 0 0 0 0 -2.3018 0.3723 -6.1520 H 0 0 0 0 0 0 -3.8973 -0.7954 -2.3047 H 0 0 0 0 0 0 -5.6015 -2.1340 -3.4064 H 0 0 0 0 0 0 0.3052 -0.1923 -1.0872 H 0 0 0 0 0 0 1.3744 3.5555 0.7555 H 0 0 0 0 0 0 -0.6597 4.5833 -0.1240 H 0 0 0 0 0 0 -2.9568 4.9112 -0.4199 H 0 0 0 0 0 0 -2.0590 5.2923 -1.9102 H 0 0 0 0 0 0 -3.7740 4.9053 -1.9780 H 0 0 0 0 0 0 3.1088 1.5765 0.1478 H 0 0 0 0 0 0 0.9763 -2.6523 2.7218 H 0 0 0 0 0 0 4.9104 -1.9081 2.4237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 M END > ZINC00862291 > -14.6071 > 9.3183e-05 > 1 > ZINC00862291-586 $$$$ ZINC00862978 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9733 0.5139 -0.6771 C 0 0 0 0 0 0 -1.8286 -0.3784 -0.2270 C 0 0 0 0 0 0 -2.0840 -1.7377 0.0465 C 0 0 0 0 0 0 -1.0416 -2.5863 0.4582 C 0 0 0 0 0 0 0.2603 -2.0774 0.6102 C 0 0 0 0 0 0 0.5337 -0.7191 0.3472 C 0 0 0 0 0 0 -0.5132 0.1324 -0.0973 C 0 0 0 0 0 0 -0.3024 1.5112 -0.3481 N 0 0 0 0 0 0 0.4428 2.0419 -1.3303 C 0 0 0 0 0 0 1.1696 1.3855 -2.0717 O 0 0 0 0 0 0 0.3842 3.5587 -1.4933 C 0 0 0 0 0 0 -1.1254 4.3293 -0.8175 S 0 0 0 0 0 0 -0.7768 5.9917 -1.2611 C 0 0 0 0 0 0 0.3191 6.5005 -1.8209 N 0 0 0 0 0 0 0.0754 7.8480 -1.9482 N 0 0 0 0 0 0 -1.1519 8.0604 -1.4547 C 0 0 0 0 0 0 -1.7367 6.9144 -1.0031 O 0 0 0 0 0 0 -1.8819 9.3332 -1.3589 C 0 0 0 0 0 0 -1.2377 10.4958 -1.8427 C 0 0 0 0 0 0 -1.8671 11.7546 -1.7880 C 0 0 0 0 0 0 -1.2091 12.9029 -2.2754 C 0 0 0 0 0 0 -1.8449 14.1585 -2.2173 C 0 0 0 0 0 0 -3.1389 14.2697 -1.6724 C 0 0 0 0 0 0 -3.7996 13.1253 -1.1846 C 0 0 0 0 0 0 -3.1663 11.8664 -1.2410 C 0 0 0 0 0 0 -3.8181 10.7167 -0.7563 C 0 0 0 0 0 0 -3.1909 9.4558 -0.8098 C 0 0 0 0 0 0 -3.8985 8.3939 -0.3162 O 0 0 0 0 0 0 1.9491 -0.2108 0.5667 C 0 0 0 0 0 0 -2.7449 0.9651 -1.6433 H 0 0 0 0 0 0 -3.9004 -0.0496 -0.7835 H 0 0 0 0 0 0 -3.1449 1.3103 0.0471 H 0 0 0 0 0 0 -3.0809 -2.1396 -0.0614 H 0 0 0 0 0 0 -1.2412 -3.6282 0.6628 H 0 0 0 0 0 0 1.0509 -2.7373 0.9366 H 0 0 0 0 0 0 -0.9344 2.1547 0.1029 H 0 0 0 0 0 0 1.2611 3.9894 -1.0092 H 0 0 0 0 0 0 0.4592 3.7932 -2.5561 H 0 0 0 0 0 0 -0.2447 10.4210 -2.2627 H 0 0 0 0 0 0 -0.2163 12.8280 -2.6953 H 0 0 0 0 0 0 -1.3392 15.0372 -2.5912 H 0 0 0 0 0 0 -3.6256 15.2334 -1.6285 H 0 0 0 0 0 0 -4.7922 13.2191 -0.7682 H 0 0 0 0 0 0 -4.8109 10.7963 -0.3374 H 0 0 0 0 0 0 -3.4360 7.5677 -0.3783 H 0 0 0 0 0 0 1.9472 0.7862 1.0062 H 0 0 0 0 0 0 2.5024 -0.8656 1.2397 H 0 0 0 0 0 0 2.4858 -0.1721 -0.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00862978 > 2.10314 > 7.93818e-05 > 1 > ZINC00862978-587 $$$$ ZINC00863304 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0553 8.2006 -5.6727 C 0 0 0 0 0 0 -2.5982 9.0353 -4.5213 C 0 0 0 0 0 0 -2.5721 10.4415 -4.6536 C 0 0 0 0 0 0 -3.0435 11.2703 -3.6198 C 0 0 0 0 0 0 -3.5544 10.6979 -2.4432 C 0 0 0 0 0 0 -3.5939 9.2991 -2.3039 C 0 0 0 0 0 0 -3.1106 8.4481 -3.3281 C 0 0 0 0 0 0 -3.1717 6.9544 -3.1258 C 0 0 0 0 0 0 -3.4788 6.1958 -4.0444 O 0 0 0 0 0 0 -2.8314 6.5635 -1.8868 N 0 0 0 0 0 0 -2.7455 5.3158 -1.3475 C 0 0 0 0 0 0 -2.5463 5.0013 -0.0132 C 0 0 0 0 0 0 -2.4741 3.5939 0.2635 C 0 0 0 0 0 0 -2.6133 2.8442 -0.8748 C 0 0 0 0 0 0 -2.8323 3.8344 -2.2858 S 0 0 0 0 0 0 -2.5821 1.3536 -0.9516 C 0 0 0 0 0 0 -1.9847 0.7331 0.3224 C 0 0 0 0 0 0 -2.5310 1.4193 1.5887 C 0 0 0 0 0 0 -2.2499 2.9374 1.6059 C 0 0 0 0 0 0 -2.4069 5.9928 1.0791 C 0 0 0 0 0 0 -2.5981 7.2530 0.9088 N 0 0 0 0 0 0 -2.4449 8.0681 1.9786 N 0 0 0 0 0 0 -2.6928 9.3875 1.9436 C 0 0 0 0 0 0 -3.1536 9.9624 0.9589 O 0 0 0 0 0 0 -2.4651 10.1360 3.2217 C 0 0 0 0 0 0 -3.2882 11.2270 3.5629 C 0 0 0 0 0 0 -3.0368 11.9212 4.7610 C 0 0 0 0 0 0 -1.9621 11.5078 5.5659 C 0 0 0 0 0 0 -1.1571 10.4775 5.2413 N 0 0 0 0 0 0 -1.3975 9.8241 4.0873 C 0 0 0 0 0 0 -2.8681 7.6749 -6.1750 H 0 0 0 0 0 0 -1.5503 8.8197 -6.4142 H 0 0 0 0 0 0 -1.3364 7.4631 -5.3150 H 0 0 0 0 0 0 -2.1845 10.8963 -5.5537 H 0 0 0 0 0 0 -3.0144 12.3444 -3.7301 H 0 0 0 0 0 0 -3.9170 11.3266 -1.6422 H 0 0 0 0 0 0 -4.0051 8.8895 -1.3916 H 0 0 0 0 0 0 -2.6433 7.3267 -1.2507 H 0 0 0 0 0 0 -2.0167 1.0313 -1.8269 H 0 0 0 0 0 0 -3.6002 0.9884 -1.0922 H 0 0 0 0 0 0 -2.1777 -0.3400 0.3451 H 0 0 0 0 0 0 -0.9003 0.8510 0.3022 H 0 0 0 0 0 0 -3.6100 1.2609 1.6215 H 0 0 0 0 0 0 -2.1273 0.9514 2.4871 H 0 0 0 0 0 0 -1.2154 3.0979 1.9118 H 0 0 0 0 0 0 -2.8715 3.3981 2.3742 H 0 0 0 0 0 0 -2.1334 5.6198 2.0666 H 0 0 0 0 0 0 -2.1435 7.6291 2.8344 H 0 0 0 0 0 0 -4.1047 11.5259 2.9205 H 0 0 0 0 0 0 -3.6524 12.7585 5.0553 H 0 0 0 0 0 0 -1.7418 12.0179 6.4920 H 0 0 0 0 0 0 -0.7167 9.0162 3.8612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC00863304 > -1.8889 > 0.000143502 > 1 > ZINC00863304-588 $$$$ ZINC00863684 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3333 -1.0736 1.7275 C 0 0 0 0 0 0 -2.0575 -0.6302 0.4503 C 0 0 0 0 0 0 -2.2255 0.8818 0.3738 C 0 0 0 0 0 0 -3.4673 1.4361 0.7494 C 0 0 0 0 0 0 -3.6659 2.8280 0.7297 C 0 0 0 0 0 0 -2.6190 3.6818 0.3412 C 0 0 0 0 0 0 -1.3699 3.1483 -0.0360 C 0 0 0 0 0 0 -1.1740 1.7449 -0.0373 C 0 0 0 0 0 0 0.1058 1.2427 -0.3753 N 0 0 0 0 0 0 0.4401 0.6487 -1.5308 C 0 0 0 0 0 0 -0.3732 0.3377 -2.3974 O 0 0 0 0 0 0 1.9171 0.3226 -1.7371 C 0 0 0 0 0 0 3.0553 1.2946 -0.6939 S 0 0 0 0 0 0 4.5680 0.6213 -1.2796 C 0 0 0 0 0 0 4.7646 -0.3620 -2.1585 N 0 0 0 0 0 0 6.1300 -0.4992 -2.2585 N 0 0 0 0 0 0 6.6571 0.4114 -1.4312 C 0 0 0 0 0 0 5.7139 1.1477 -0.7841 O 0 0 0 0 0 0 8.0698 0.6823 -1.1637 C 0 0 0 0 0 0 8.4562 1.6882 -0.2487 C 0 0 0 0 0 0 9.8202 1.9389 -0.0002 C 0 0 0 0 0 0 10.8085 1.1880 -0.6628 C 0 0 0 0 0 0 10.4336 0.1836 -1.5764 C 0 0 0 0 0 0 9.0692 -0.0667 -1.8244 C 0 0 0 0 0 0 12.1235 1.4416 -0.4126 O 0 0 0 0 0 0 -0.2553 4.0937 -0.4514 C 0 0 0 0 0 0 -0.3301 -0.6513 1.7806 H 0 0 0 0 0 0 -1.8780 -0.7547 2.6165 H 0 0 0 0 0 0 -1.2400 -2.1590 1.7640 H 0 0 0 0 0 0 -3.0402 -1.1012 0.4114 H 0 0 0 0 0 0 -1.5331 -0.9979 -0.4301 H 0 0 0 0 0 0 -4.2764 0.7922 1.0620 H 0 0 0 0 0 0 -4.6217 3.2411 1.0179 H 0 0 0 0 0 0 -2.7825 4.7495 0.3343 H 0 0 0 0 0 0 0.8783 1.5286 0.2070 H 0 0 0 0 0 0 2.0627 -0.7401 -1.5416 H 0 0 0 0 0 0 2.1630 0.4907 -2.7865 H 0 0 0 0 0 0 7.7108 2.2743 0.2687 H 0 0 0 0 0 0 10.1096 2.7092 0.7003 H 0 0 0 0 0 0 11.1807 -0.4011 -2.0928 H 0 0 0 0 0 0 8.7882 -0.8389 -2.5268 H 0 0 0 0 0 0 12.7206 0.8947 -0.8992 H 0 0 0 0 0 0 0.0664 3.8731 -1.4698 H 0 0 0 0 0 0 -0.5812 5.1335 -0.4219 H 0 0 0 0 0 0 0.6022 3.9904 0.2136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00863684 > -14.6556 > 9.92249e-05 > 1 > ZINC00863684-589 $$$$ ZINC00866236 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.8219 11.2629 1.3306 C 0 0 0 0 0 0 -9.6369 10.4909 1.4113 O 0 0 0 0 0 0 -8.4662 11.0654 1.1170 C 0 0 0 0 0 0 -8.3125 12.2382 0.7731 O 0 0 0 0 0 0 -7.2954 10.0980 1.2550 C 0 0 0 0 0 0 -5.9425 10.7252 0.8663 C 0 0 0 0 0 0 -4.8296 9.6851 0.7734 C 0 0 0 0 0 0 -4.9411 8.6135 1.3652 O 0 0 0 0 0 0 -3.7560 10.0408 0.0481 N 0 0 0 0 0 0 -2.5915 9.2773 -0.2285 C 0 0 0 0 0 0 -1.3880 9.9746 -0.4631 C 0 0 0 0 0 0 -0.2066 9.2731 -0.7685 C 0 0 0 0 0 0 -0.2204 7.8676 -0.8480 C 0 0 0 0 0 0 -1.4206 7.1552 -0.6222 C 0 0 0 0 0 0 -2.6039 7.8662 -0.3294 C 0 0 0 0 0 0 -1.4623 5.6602 -0.7333 C 0 0 0 0 0 0 -2.4295 5.0963 -1.2397 O 0 0 0 0 0 0 -0.4106 5.0368 -0.1765 N 0 0 0 0 0 0 -0.1163 3.6467 -0.1161 C 0 0 0 0 0 0 0.8291 3.2260 0.8446 C 0 0 0 0 0 0 1.1843 1.8672 0.9514 C 0 0 0 0 0 0 0.6027 0.9171 0.0910 C 0 0 0 0 0 0 -0.3315 1.3265 -0.8782 C 0 0 0 0 0 0 -0.6888 2.6848 -0.9853 C 0 0 0 0 0 0 -1.0319 0.1618 -1.9404 Cl 0 0 0 0 0 0 -11.6831 10.6516 1.5997 H 0 0 0 0 0 0 -10.7793 12.1124 2.0135 H 0 0 0 0 0 0 -10.9727 11.6383 0.3176 H 0 0 0 0 0 0 -7.4971 9.2301 0.6266 H 0 0 0 0 0 0 -7.2571 9.7366 2.2828 H 0 0 0 0 0 0 -5.6586 11.4817 1.5984 H 0 0 0 0 0 0 -6.0305 11.2280 -0.0980 H 0 0 0 0 0 0 -3.7549 10.9875 -0.2951 H 0 0 0 0 0 0 -1.3590 11.0530 -0.4066 H 0 0 0 0 0 0 0.7100 9.8159 -0.9496 H 0 0 0 0 0 0 0.6899 7.3451 -1.1061 H 0 0 0 0 0 0 -3.5203 7.3094 -0.1867 H 0 0 0 0 0 0 0.2204 5.6518 0.3102 H 0 0 0 0 0 0 1.2854 3.9396 1.5157 H 0 0 0 0 0 0 1.9029 1.5523 1.6941 H 0 0 0 0 0 0 0.8730 -0.1260 0.1698 H 0 0 0 0 0 0 -1.4008 2.9639 -1.7477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC00866236 > -16.9402 > 0.000126416 > 1 > ZINC00866236-590 $$$$ ZINC00867268 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7609 -5.2861 -0.5704 C 0 0 0 0 0 0 2.3265 -3.8416 -0.7743 C 0 0 0 0 0 0 2.5249 -3.3036 -1.8598 O 0 0 0 0 0 0 1.7451 -3.2510 0.2853 N 0 0 0 0 0 0 1.2320 -1.9307 0.4286 C 0 0 0 0 0 0 0.7684 -1.5599 1.7087 C 0 0 0 0 0 0 0.2411 -0.2751 1.9378 C 0 0 0 0 0 0 0.1580 0.6768 0.9016 C 0 0 0 0 0 0 0.6253 0.2916 -0.3861 C 0 0 0 0 0 0 1.1542 -0.9898 -0.6268 C 0 0 0 0 0 0 0.4198 1.6322 -1.5086 S 0 0 0 0 0 0 -0.2623 2.5818 -0.1834 C 0 0 0 0 0 0 -0.3404 1.9698 1.0044 N 0 0 0 0 0 0 -0.7903 4.2343 -0.4798 S 0 0 0 0 0 0 -1.3761 4.6690 1.1964 C 0 0 0 0 0 0 -1.9312 6.0867 1.3425 C 0 0 0 0 0 0 -2.3513 6.4462 2.4398 O 0 0 0 0 0 0 -1.9195 6.8526 0.2397 N 0 0 0 0 0 0 -2.3489 8.1884 0.0228 C 0 0 0 0 0 0 -2.9124 9.0178 1.0224 C 0 0 0 0 0 0 -3.3089 10.3313 0.7115 C 0 0 0 0 0 0 -3.1463 10.8247 -0.5949 C 0 0 0 0 0 0 -2.5867 10.0052 -1.5930 C 0 0 0 0 0 0 -2.1832 8.6800 -1.2924 C 0 0 0 0 0 0 -1.6271 7.8173 -2.2170 O 0 0 0 0 0 0 -1.4469 8.2806 -3.5470 C 0 0 0 0 0 0 1.9052 -5.9127 -0.3194 H 0 0 0 0 0 0 3.2118 -5.6783 -1.4827 H 0 0 0 0 0 0 3.4988 -5.3557 0.2287 H 0 0 0 0 0 0 1.6774 -3.8347 1.1038 H 0 0 0 0 0 0 0.8136 -2.2578 2.5326 H 0 0 0 0 0 0 -0.1094 -0.0003 2.9205 H 0 0 0 0 0 0 1.4885 -1.2187 -1.6277 H 0 0 0 0 0 0 -2.1561 3.9681 1.4952 H 0 0 0 0 0 0 -0.5541 4.5535 1.9034 H 0 0 0 0 0 0 -1.5396 6.4023 -0.5831 H 0 0 0 0 0 0 -3.0520 8.6729 2.0350 H 0 0 0 0 0 0 -3.7382 10.9586 1.4793 H 0 0 0 0 0 0 -3.4513 11.8337 -0.8321 H 0 0 0 0 0 0 -2.4779 10.4189 -2.5833 H 0 0 0 0 0 0 -2.3986 8.5468 -4.0090 H 0 0 0 0 0 0 -0.7736 9.1380 -3.5829 H 0 0 0 0 0 0 -1.0010 7.4869 -4.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00867268 > -31.0062 > 6.2693e-05 > 1 > ZINC00867268-591 $$$$ ZINC00867701 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0868 2.1733 0.4221 C 0 0 0 0 0 0 -1.0392 2.2950 1.4688 O 0 0 0 0 0 0 -2.1659 1.5042 1.4183 C 0 0 0 0 0 0 -2.4373 0.5660 0.3980 C 0 0 0 0 0 0 -3.6158 -0.2005 0.4347 C 0 0 0 0 0 0 -4.5571 -0.0509 1.4846 C 0 0 0 0 0 0 -4.2898 0.8995 2.5111 C 0 0 0 0 0 0 -3.0968 1.6547 2.4611 C 0 0 0 0 0 0 -5.1862 1.1647 3.6583 C 0 0 0 0 0 0 -6.4072 0.7682 3.7262 N 0 0 0 0 0 0 -7.1082 1.0801 4.8436 N 0 0 0 0 0 0 -8.4091 0.7974 5.0204 C 0 0 0 0 0 0 -9.1279 0.3147 4.1461 O 0 0 0 0 0 0 -8.9765 1.1764 6.3330 C 0 0 0 0 0 0 -10.2954 1.4241 6.5750 C 0 0 0 0 0 0 -10.3270 1.7470 7.9666 C 0 0 0 0 0 0 -9.1106 1.6828 8.5151 N 0 0 0 0 0 0 -8.2860 1.3251 7.5107 N 0 0 0 0 0 0 -7.3048 1.1404 7.6623 H 0 0 0 0 0 0 -11.4917 2.1126 8.7900 C 0 0 0 0 0 0 -12.7837 2.1517 8.2167 C 0 0 0 0 0 0 -13.9056 2.5014 8.9950 C 0 0 0 0 0 0 -13.7488 2.8164 10.3567 C 0 0 0 0 0 0 -12.4697 2.7815 10.9402 C 0 0 0 0 0 0 -11.3485 2.4317 10.1614 C 0 0 0 0 0 0 -14.8263 3.1525 11.1034 F 0 0 0 0 0 0 -5.7056 -0.8135 1.5527 O 0 0 0 0 0 0 -6.0751 -1.6116 0.4383 C 0 0 0 0 0 0 0.3314 1.1668 0.3785 H 0 0 0 0 0 0 0.7366 2.8642 0.6028 H 0 0 0 0 0 0 -0.5227 2.4266 -0.5453 H 0 0 0 0 0 0 -1.7556 0.4098 -0.4239 H 0 0 0 0 0 0 -3.7699 -0.9114 -0.3618 H 0 0 0 0 0 0 -2.8806 2.3785 3.2333 H 0 0 0 0 0 0 -4.7686 1.7466 4.4814 H 0 0 0 0 0 0 -6.6053 1.5792 5.5568 H 0 0 0 0 0 0 -11.1012 1.3799 5.8579 H 0 0 0 0 0 0 -12.9250 1.9120 7.1738 H 0 0 0 0 0 0 -14.8893 2.5286 8.5505 H 0 0 0 0 0 0 -12.3510 3.0232 11.9857 H 0 0 0 0 0 0 -10.3720 2.4087 10.6231 H 0 0 0 0 0 0 -6.1514 -1.0173 -0.4733 H 0 0 0 0 0 0 -5.3707 -2.4295 0.2830 H 0 0 0 0 0 0 -7.0541 -2.0528 0.6255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00867701 > 34.2224 > 0.000145035 > 1 > ZINC00867701-592 $$$$ ZINC00867701 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1884 1.6137 0.7611 C 0 0 0 0 0 0 -0.8156 1.8324 1.7416 O 0 0 0 0 0 0 -2.0508 1.2543 1.5481 C 0 0 0 0 0 0 -2.3914 0.4538 0.4356 C 0 0 0 0 0 0 -3.6815 -0.0946 0.3253 C 0 0 0 0 0 0 -4.6675 0.1383 1.3179 C 0 0 0 0 0 0 -4.3274 0.9457 2.4418 C 0 0 0 0 0 0 -3.0254 1.4874 2.5342 C 0 0 0 0 0 0 -5.2499 1.2740 3.5529 C 0 0 0 0 0 0 -6.4674 0.8700 3.6318 N 0 0 0 0 0 0 -7.1793 1.2613 4.7179 N 0 0 0 0 0 0 -8.4542 0.9389 4.9670 C 0 0 0 0 0 0 -9.1637 0.2384 4.2421 O 0 0 0 0 0 0 -8.9656 1.5256 6.2539 C 0 0 0 0 0 0 -10.3041 1.2897 6.6858 C 0 0 0 0 0 0 -10.4069 1.9660 7.8699 C 0 0 0 0 0 0 -9.1776 2.5522 8.0859 N 0 0 0 0 0 0 -8.2868 2.2920 7.1070 N 0 0 0 0 0 0 -8.9390 3.1229 8.8853 H 0 0 0 0 0 0 -11.5272 2.1124 8.8015 C 0 0 0 0 0 0 -12.7629 1.4846 8.5230 C 0 0 0 0 0 0 -13.8547 1.6114 9.4046 C 0 0 0 0 0 0 -13.7245 2.3706 10.5806 C 0 0 0 0 0 0 -12.5025 3.0016 10.8727 C 0 0 0 0 0 0 -11.4115 2.8735 9.9896 C 0 0 0 0 0 0 -14.7711 2.4940 11.4288 F 0 0 0 0 0 0 -5.9388 -0.3920 1.2261 O 0 0 0 0 0 0 -6.2820 -1.1953 0.1074 C 0 0 0 0 0 0 0.4294 0.5541 0.6666 H 0 0 0 0 0 0 1.0997 2.1332 1.0574 H 0 0 0 0 0 0 -0.1123 2.0050 -0.2117 H 0 0 0 0 0 0 -1.6816 0.2434 -0.3494 H 0 0 0 0 0 0 -3.8889 -0.6983 -0.5440 H 0 0 0 0 0 0 -2.7531 2.1013 3.3803 H 0 0 0 0 0 0 -4.8505 1.9034 4.3500 H 0 0 0 0 0 0 -6.7230 1.8450 5.4049 H 0 0 0 0 0 0 -11.0572 0.7046 6.1789 H 0 0 0 0 0 0 -12.8821 0.8973 7.6246 H 0 0 0 0 0 0 -14.7938 1.1272 9.1812 H 0 0 0 0 0 0 -12.4069 3.5838 11.7773 H 0 0 0 0 0 0 -10.4873 3.3694 10.2413 H 0 0 0 0 0 0 -6.2023 -0.6363 -0.8257 H 0 0 0 0 0 0 -5.6607 -2.0900 0.0521 H 0 0 0 0 0 0 -7.3176 -1.5206 0.2077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 37 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00867701 > 42.0251 > 9.40017e-05 > 1 > ZINC00867701-593 $$$$ ZINC00867709 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.6743 5.7464 -0.4686 C 0 0 0 0 0 0 10.1826 4.4294 -0.3230 O 0 0 0 0 0 0 9.2887 3.3845 -0.2060 C 0 0 0 0 0 0 7.8843 3.5520 -0.1437 C 0 0 0 0 0 0 7.0307 2.4368 -0.0162 C 0 0 0 0 0 0 7.5876 1.1398 0.0474 C 0 0 0 0 0 0 8.9888 0.9490 -0.0152 C 0 0 0 0 0 0 9.8274 2.0808 -0.1359 C 0 0 0 0 0 0 11.1866 1.9203 -0.2119 O 0 0 0 0 0 0 11.8028 1.7477 1.0528 C 0 0 0 0 0 0 9.5962 -0.2895 0.0351 O 0 0 0 0 0 0 8.7739 -1.4457 0.0941 C 0 0 0 0 0 0 5.5758 2.6524 0.0468 C 0 0 0 0 0 0 4.7471 1.6795 0.1836 N 0 0 0 0 0 0 3.4254 1.9766 0.2294 N 0 0 0 0 0 0 2.4535 1.0535 0.3144 C 0 0 0 0 0 0 2.6661 -0.1580 0.2822 O 0 0 0 0 0 0 1.0700 1.5736 0.3783 C 0 0 0 0 0 0 -0.0456 0.8777 0.0168 C 0 0 0 0 0 0 -1.1099 1.8011 0.2543 C 0 0 0 0 0 0 -0.6562 2.9617 0.7356 N 0 0 0 0 0 0 0.6810 2.8156 0.8170 N 0 0 0 0 0 0 1.2737 3.5308 1.2128 H 0 0 0 0 0 0 -2.5527 1.6032 0.0370 C 0 0 0 0 0 0 -3.0358 0.3655 -0.4468 C 0 0 0 0 0 0 -4.4147 0.1653 -0.6596 C 0 0 0 0 0 0 -5.3275 1.2010 -0.3909 C 0 0 0 0 0 0 -4.8611 2.4372 0.0909 C 0 0 0 0 0 0 -3.4823 2.6366 0.3034 C 0 0 0 0 0 0 -6.6513 1.0083 -0.5957 F 0 0 0 0 0 0 9.0444 5.8358 -1.3547 H 0 0 0 0 0 0 9.1099 6.0554 0.4120 H 0 0 0 0 0 0 10.5066 6.4405 -0.5857 H 0 0 0 0 0 0 7.4450 4.5361 -0.1909 H 0 0 0 0 0 0 6.9219 0.2952 0.1424 H 0 0 0 0 0 0 11.6071 2.6006 1.7044 H 0 0 0 0 0 0 11.4550 0.8414 1.5499 H 0 0 0 0 0 0 12.8817 1.6650 0.9238 H 0 0 0 0 0 0 8.1752 -1.4636 1.0058 H 0 0 0 0 0 0 8.1159 -1.5131 -0.7734 H 0 0 0 0 0 0 9.4046 -2.3347 0.0979 H 0 0 0 0 0 0 5.2107 3.6782 -0.0273 H 0 0 0 0 0 0 3.1837 2.9501 0.1534 H 0 0 0 0 0 0 -0.0810 -0.1334 -0.3599 H 0 0 0 0 0 0 -2.3518 -0.4423 -0.6580 H 0 0 0 0 0 0 -4.7766 -0.7827 -1.0288 H 0 0 0 0 0 0 -5.5633 3.2311 0.2970 H 0 0 0 0 0 0 -3.1388 3.5915 0.6742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00867709 > 37.531 > 6.4559e-05 > 1 > ZINC00867709-594 $$$$ ZINC00867709 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.6659 5.7715 -0.1974 C 0 0 0 0 0 0 10.1846 4.4538 -0.1033 O 0 0 0 0 0 0 9.2991 3.3954 -0.0817 C 0 0 0 0 0 0 7.8913 3.5455 -0.0802 C 0 0 0 0 0 0 7.0463 2.4171 -0.0499 C 0 0 0 0 0 0 7.6152 1.1242 -0.0227 C 0 0 0 0 0 0 9.0200 0.9504 -0.0256 C 0 0 0 0 0 0 9.8495 2.0950 -0.0498 C 0 0 0 0 0 0 11.2126 1.9510 -0.0657 O 0 0 0 0 0 0 11.7674 1.7327 1.2201 C 0 0 0 0 0 0 9.6396 -0.2830 -0.0053 O 0 0 0 0 0 0 8.8285 -1.4483 -0.0333 C 0 0 0 0 0 0 5.5879 2.6156 -0.0478 C 0 0 0 0 0 0 4.7639 1.6305 -0.0059 N 0 0 0 0 0 0 3.4411 1.9283 -0.0093 N 0 0 0 0 0 0 2.4485 1.0314 0.0329 C 0 0 0 0 0 0 2.6046 -0.1903 0.0820 O 0 0 0 0 0 0 1.0844 1.6635 0.0147 C 0 0 0 0 0 0 -0.0953 0.8633 0.0544 C 0 0 0 0 0 0 -1.1205 1.7670 0.0269 C 0 0 0 0 0 0 -0.5372 3.0144 -0.0338 N 0 0 0 0 0 0 0.8112 2.9670 -0.0400 N 0 0 0 0 0 0 -1.0423 3.8888 -0.0860 H 0 0 0 0 0 0 -2.5702 1.5768 0.0375 C 0 0 0 0 0 0 -3.1184 0.3170 -0.2929 C 0 0 0 0 0 0 -4.5127 0.1133 -0.2914 C 0 0 0 0 0 0 -5.3774 1.1702 0.0438 C 0 0 0 0 0 0 -4.8464 2.4288 0.3780 C 0 0 0 0 0 0 -3.4516 2.6309 0.3750 C 0 0 0 0 0 0 -6.7164 0.9772 0.0462 F 0 0 0 0 0 0 9.0764 5.9047 -1.1055 H 0 0 0 0 0 0 9.0571 6.0233 0.6719 H 0 0 0 0 0 0 10.4932 6.4801 -0.2357 H 0 0 0 0 0 0 7.4412 4.5257 -0.1002 H 0 0 0 0 0 0 6.9550 0.2703 -0.0014 H 0 0 0 0 0 0 11.5319 2.5574 1.8944 H 0 0 0 0 0 0 11.4036 0.8047 1.6629 H 0 0 0 0 0 0 12.8521 1.6630 1.1417 H 0 0 0 0 0 0 8.1890 -1.5107 0.8482 H 0 0 0 0 0 0 8.2115 -1.4844 -0.9322 H 0 0 0 0 0 0 9.4682 -2.3307 -0.0382 H 0 0 0 0 0 0 5.2140 3.6405 -0.0828 H 0 0 0 0 0 0 3.1650 2.9000 -0.0479 H 0 0 0 0 0 0 -0.1539 -0.2143 0.1015 H 0 0 0 0 0 0 -2.4668 -0.5035 -0.5559 H 0 0 0 0 0 0 -4.9222 -0.8528 -0.5472 H 0 0 0 0 0 0 -5.5144 3.2362 0.6395 H 0 0 0 0 0 0 -3.0688 3.6024 0.6473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00867709 > 44.5287 > 8.44118e-05 > 1 > ZINC00867709-595 $$$$ ZINC00867711 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1750 -0.6041 0.8623 C 0 0 0 0 0 0 -4.4822 0.7632 0.6372 O 0 0 0 0 0 0 -3.4572 1.6314 0.3214 C 0 0 0 0 0 0 -2.1084 1.2322 0.1720 C 0 0 0 0 0 0 -1.0956 2.1623 -0.1456 C 0 0 0 0 0 0 -1.4369 3.5291 -0.3351 C 0 0 0 0 0 0 -2.7904 3.9226 -0.1886 C 0 0 0 0 0 0 -3.8007 2.9873 0.1412 C 0 0 0 0 0 0 -5.1317 3.3181 0.2953 O 0 0 0 0 0 0 -5.5193 4.6762 0.1532 C 0 0 0 0 0 0 -0.4499 4.4246 -0.6953 O 0 0 0 0 0 0 -0.6879 5.8143 -0.5273 C 0 0 0 0 0 0 0.2798 1.6310 -0.2619 C 0 0 0 0 0 0 1.3358 2.3532 -0.1368 N 0 0 0 0 0 0 2.5376 1.7424 -0.2775 N 0 0 0 0 0 0 3.7185 2.3521 -0.0850 C 0 0 0 0 0 0 3.8320 3.4993 0.3451 O 0 0 0 0 0 0 4.9175 1.5260 -0.3457 C 0 0 0 0 0 0 6.1453 1.7275 0.2122 C 0 0 0 0 0 0 6.9433 0.6812 -0.3450 C 0 0 0 0 0 0 6.2388 -0.0810 -1.1862 N 0 0 0 0 0 0 4.9983 0.4459 -1.1898 N 0 0 0 0 0 0 4.2703 0.0999 -1.7981 H 0 0 0 0 0 0 8.3656 0.3912 -0.0980 C 0 0 0 0 0 0 9.1189 1.2146 0.7704 C 0 0 0 0 0 0 10.4806 0.9457 1.0152 C 0 0 0 0 0 0 11.1058 -0.1506 0.3942 C 0 0 0 0 0 0 10.3689 -0.9778 -0.4720 C 0 0 0 0 0 0 9.0074 -0.7083 -0.7163 C 0 0 0 0 0 0 12.4133 -0.4085 0.6300 F 0 0 0 0 0 0 -3.7568 -1.0711 -0.0302 H 0 0 0 0 0 0 -3.4821 -0.7257 1.6960 H 0 0 0 0 0 0 -5.0902 -1.1395 1.1150 H 0 0 0 0 0 0 -1.8293 0.1998 0.3107 H 0 0 0 0 0 0 -3.0585 4.9529 -0.3462 H 0 0 0 0 0 0 -5.0161 5.3137 0.8814 H 0 0 0 0 0 0 -5.3188 5.0449 -0.8536 H 0 0 0 0 0 0 -6.5919 4.7625 0.3268 H 0 0 0 0 0 0 0.2482 6.3552 -0.6662 H 0 0 0 0 0 0 -1.3958 6.1887 -1.2676 H 0 0 0 0 0 0 -1.0539 6.0426 0.4748 H 0 0 0 0 0 0 0.3809 0.5602 -0.4451 H 0 0 0 0 0 0 2.5145 0.7663 -0.5174 H 0 0 0 0 0 0 6.4160 2.5047 0.9109 H 0 0 0 0 0 0 8.6578 2.0614 1.2555 H 0 0 0 0 0 0 11.0498 1.5792 1.6791 H 0 0 0 0 0 0 10.8504 -1.8186 -0.9484 H 0 0 0 0 0 0 8.4540 -1.3522 -1.3845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00867711 > 40.8628 > 9.18661e-05 > 1 > ZINC00867711-596 $$$$ ZINC00867711 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2645 -0.6363 -0.1316 C 0 0 0 0 0 0 -4.5471 0.7533 -0.0719 O 0 0 0 0 0 0 -3.4945 1.6420 0.0098 C 0 0 0 0 0 0 -2.1367 1.2487 0.0537 C 0 0 0 0 0 0 -1.0946 2.1977 0.1319 C 0 0 0 0 0 0 -1.4148 3.5827 0.1795 C 0 0 0 0 0 0 -2.7778 3.9705 0.1384 C 0 0 0 0 0 0 -3.8176 3.0138 0.0511 C 0 0 0 0 0 0 -5.1583 3.3392 0.0079 O 0 0 0 0 0 0 -5.5303 4.7089 0.0285 C 0 0 0 0 0 0 -0.3937 4.5052 0.2949 O 0 0 0 0 0 0 -0.6704 5.8802 0.0760 C 0 0 0 0 0 0 0.2841 1.6596 0.1596 C 0 0 0 0 0 0 1.3365 2.3615 -0.0669 N 0 0 0 0 0 0 2.5315 1.7232 -0.0049 N 0 0 0 0 0 0 3.7246 2.2893 -0.2229 C 0 0 0 0 0 0 3.9047 3.4721 -0.5195 O 0 0 0 0 0 0 4.8669 1.3231 -0.0715 C 0 0 0 0 0 0 6.2151 1.7464 -0.2638 C 0 0 0 0 0 0 6.9595 0.6199 -0.0512 C 0 0 0 0 0 0 6.0660 -0.3843 0.2539 N 0 0 0 0 0 0 4.7822 0.0303 0.2433 N 0 0 0 0 0 0 6.3189 -1.3362 0.4824 H 0 0 0 0 0 0 8.4047 0.4009 -0.0917 C 0 0 0 0 0 0 9.2869 1.5022 -0.0177 C 0 0 0 0 0 0 10.6828 1.3128 -0.0523 C 0 0 0 0 0 0 11.2139 0.0157 -0.1639 C 0 0 0 0 0 0 10.3484 -1.0899 -0.2417 C 0 0 0 0 0 0 8.9525 -0.8987 -0.2059 C 0 0 0 0 0 0 12.5537 -0.1688 -0.1975 F 0 0 0 0 0 0 -3.6708 -0.8854 -1.0121 H 0 0 0 0 0 0 -3.7460 -0.9770 0.7656 H 0 0 0 0 0 0 -5.2011 -1.1895 -0.1997 H 0 0 0 0 0 0 -1.8735 0.2033 0.0195 H 0 0 0 0 0 0 -3.0301 5.0154 0.1861 H 0 0 0 0 0 0 -5.2123 5.1947 0.9519 H 0 0 0 0 0 0 -5.1193 5.2472 -0.8266 H 0 0 0 0 0 0 -6.6161 4.7858 -0.0259 H 0 0 0 0 0 0 0.2686 6.4337 0.0609 H 0 0 0 0 0 0 -1.1637 6.0436 -0.8832 H 0 0 0 0 0 0 -1.2827 6.2953 0.8772 H 0 0 0 0 0 0 0.3923 0.5950 0.3735 H 0 0 0 0 0 0 2.5396 0.7407 0.2304 H 0 0 0 0 0 0 6.5584 2.7368 -0.5246 H 0 0 0 0 0 0 8.8934 2.5043 0.0716 H 0 0 0 0 0 0 11.3489 2.1609 0.0067 H 0 0 0 0 0 0 10.7609 -2.0839 -0.3322 H 0 0 0 0 0 0 8.3095 -1.7622 -0.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00867711 > 48.3778 > 0.000107456 > 1 > ZINC00867711-597 $$$$ ZINC00867749 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9613 1.6145 0.2800 C 0 0 0 0 0 0 -1.3308 1.6708 1.6503 O 0 0 0 0 0 0 -0.4278 1.2178 2.5866 C 0 0 0 0 0 0 0.8425 0.6834 2.2769 C 0 0 0 0 0 0 1.6956 0.2416 3.3040 C 0 0 0 0 0 0 1.3094 0.3244 4.6658 C 0 0 0 0 0 0 0.0324 0.8697 4.9819 C 0 0 0 0 0 0 -0.8141 1.3005 3.9360 C 0 0 0 0 0 0 -0.4923 1.0236 6.3567 C 0 0 0 0 0 0 0.2313 0.9472 7.4166 N 0 0 0 0 0 0 -0.3878 1.1028 8.6122 N 0 0 0 0 0 0 0.2497 1.1354 9.7935 C 0 0 0 0 0 0 1.4745 1.1355 9.9100 O 0 0 0 0 0 0 -0.6204 1.2535 10.9830 C 0 0 0 0 0 0 -0.2606 1.8242 12.1676 C 0 0 0 0 0 0 -1.4370 1.7021 12.9689 C 0 0 0 0 0 0 -2.4161 1.0668 12.3173 N 0 0 0 0 0 0 -1.9101 0.7963 11.0973 N 0 0 0 0 0 0 -2.4223 0.2642 10.4082 H 0 0 0 0 0 0 -1.6608 2.1354 14.3553 C 0 0 0 0 0 0 -2.3273 1.2556 15.2393 C 0 0 0 0 0 0 -2.5506 1.6097 16.5837 C 0 0 0 0 0 0 -2.1077 2.8557 17.0620 C 0 0 0 0 0 0 -1.4477 3.7433 16.1918 C 0 0 0 0 0 0 -1.2230 3.3937 14.8446 C 0 0 0 0 0 0 -0.4353 4.5528 13.8307 Cl 0 0 0 0 0 0 2.1203 -0.1320 5.6852 O 0 0 0 0 0 0 3.4744 -0.4506 5.4019 C 0 0 0 0 0 0 -0.7817 0.5881 -0.0428 H 0 0 0 0 0 0 -0.0742 2.2172 0.0809 H 0 0 0 0 0 0 -1.7732 2.0132 -0.3282 H 0 0 0 0 0 0 1.1869 0.5954 1.2580 H 0 0 0 0 0 0 2.6493 -0.1707 3.0143 H 0 0 0 0 0 0 -1.7856 1.7155 4.1613 H 0 0 0 0 0 0 -1.5595 1.2289 6.4536 H 0 0 0 0 0 0 -1.3847 1.2323 8.5830 H 0 0 0 0 0 0 0.6932 2.2671 12.4148 H 0 0 0 0 0 0 -2.6675 0.2961 14.8765 H 0 0 0 0 0 0 -3.0609 0.9242 17.2452 H 0 0 0 0 0 0 -2.2769 3.1329 18.0924 H 0 0 0 0 0 0 -1.1141 4.7039 16.5559 H 0 0 0 0 0 0 3.5514 -1.3373 4.7718 H 0 0 0 0 0 0 3.9917 0.3826 4.9244 H 0 0 0 0 0 0 3.9923 -0.6663 6.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00867749 > 44.1952 > 7.06173e-05 > 1 > ZINC00867749-598 $$$$ ZINC00867749 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.7948 1.4988 0.2118 C 0 0 0 0 0 0 -1.1356 1.7180 1.5730 O 0 0 0 0 0 0 -0.2952 1.2173 2.5428 C 0 0 0 0 0 0 0.8887 0.4948 2.2768 C 0 0 0 0 0 0 1.6837 0.0220 3.3359 C 0 0 0 0 0 0 1.3233 0.2554 4.6877 C 0 0 0 0 0 0 0.1297 0.9846 4.9598 C 0 0 0 0 0 0 -0.6560 1.4505 3.8815 C 0 0 0 0 0 0 -0.3709 1.3045 6.3164 C 0 0 0 0 0 0 0.2271 0.9832 7.4077 N 0 0 0 0 0 0 -0.3673 1.3532 8.5693 N 0 0 0 0 0 0 0.1076 1.1091 9.7966 C 0 0 0 0 0 0 1.1570 0.5123 10.0462 O 0 0 0 0 0 0 -0.7809 1.6463 10.8843 C 0 0 0 0 0 0 -0.4273 1.5023 12.2583 C 0 0 0 0 0 0 -1.4488 2.1025 12.9435 C 0 0 0 0 0 0 -2.3357 2.5482 11.9871 N 0 0 0 0 0 0 -1.9392 2.2842 10.7250 N 0 0 0 0 0 0 -3.1876 3.0589 12.1909 H 0 0 0 0 0 0 -1.6710 2.2443 14.3886 C 0 0 0 0 0 0 -1.0640 1.2919 15.2408 C 0 0 0 0 0 0 -1.2257 1.3465 16.6380 C 0 0 0 0 0 0 -2.0038 2.3651 17.2127 C 0 0 0 0 0 0 -2.6140 3.3237 16.3847 C 0 0 0 0 0 0 -2.4549 3.2736 14.9846 C 0 0 0 0 0 0 -3.2351 4.5121 14.0608 Cl 0 0 0 0 0 0 2.0902 -0.2038 5.7399 O 0 0 0 0 0 0 3.2919 -0.9101 5.4729 C 0 0 0 0 0 0 -0.7610 0.4344 -0.0245 H 0 0 0 0 0 0 0.1636 1.9560 -0.0380 H 0 0 0 0 0 0 -1.5525 1.9535 -0.4264 H 0 0 0 0 0 0 1.2114 0.2878 1.2682 H 0 0 0 0 0 0 2.5765 -0.5250 3.0773 H 0 0 0 0 0 0 -1.5634 2.0047 4.0725 H 0 0 0 0 0 0 -1.3132 1.8523 6.3731 H 0 0 0 0 0 0 -1.2430 1.8554 8.5213 H 0 0 0 0 0 0 0.4561 1.0253 12.6569 H 0 0 0 0 0 0 -0.4669 0.4973 14.8174 H 0 0 0 0 0 0 -0.7524 0.6052 17.2665 H 0 0 0 0 0 0 -2.1311 2.4132 18.2849 H 0 0 0 0 0 0 -3.2087 4.1103 16.8259 H 0 0 0 0 0 0 3.0992 -1.8346 4.9272 H 0 0 0 0 0 0 4.0007 -0.2969 4.9151 H 0 0 0 0 0 0 3.7635 -1.1792 6.4181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 37 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00867749 > 51.471 > 0.000114589 > 1 > ZINC00867749-599 $$$$ ZINC00867750 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.2630 -0.5463 0.5663 C 0 0 0 0 0 0 0.0679 0.2149 0.5884 O 0 0 0 0 0 0 -0.0262 1.2651 1.4231 C 0 0 0 0 0 0 0.8795 1.6143 2.1811 O 0 0 0 0 0 0 -1.3411 1.9671 1.3345 C 0 0 0 0 0 0 -2.3622 1.5385 0.4525 C 0 0 0 0 0 0 -3.5929 2.2228 0.3948 C 0 0 0 0 0 0 -3.8222 3.3518 1.2074 C 0 0 0 0 0 0 -2.8122 3.7724 2.1016 C 0 0 0 0 0 0 -1.5819 3.0890 2.1596 C 0 0 0 0 0 0 -5.1188 4.0500 1.1205 C 0 0 0 0 0 0 -5.2845 5.3227 0.9933 N 0 0 0 0 0 0 -4.2049 6.1292 0.8202 N 0 0 0 0 0 0 -4.2554 7.4682 0.7537 C 0 0 0 0 0 0 -5.2862 8.1187 0.9197 O 0 0 0 0 0 0 -2.9587 8.1453 0.5346 C 0 0 0 0 0 0 -2.6780 9.4341 0.8790 C 0 0 0 0 0 0 -1.3150 9.5978 0.4838 C 0 0 0 0 0 0 -0.8303 8.4925 -0.0902 N 0 0 0 0 0 0 -1.8414 7.6018 -0.0518 N 0 0 0 0 0 0 -1.7621 6.6829 -0.4637 H 0 0 0 0 0 0 -0.4548 10.7840 0.5977 C 0 0 0 0 0 0 0.3576 11.1382 -0.5042 C 0 0 0 0 0 0 1.1859 12.2760 -0.4585 C 0 0 0 0 0 0 1.2117 13.0768 0.6971 C 0 0 0 0 0 0 0.4123 12.7330 1.8032 C 0 0 0 0 0 0 -0.4177 11.5940 1.7626 C 0 0 0 0 0 0 -1.3440 11.2197 3.1746 Cl 0 0 0 0 0 0 1.4624 -0.9851 1.5449 H 0 0 0 0 0 0 1.1757 -1.3553 -0.1587 H 0 0 0 0 0 0 2.1141 0.0748 0.2838 H 0 0 0 0 0 0 -2.2148 0.6800 -0.1875 H 0 0 0 0 0 0 -4.3588 1.8789 -0.2866 H 0 0 0 0 0 0 -2.9812 4.6129 2.7612 H 0 0 0 0 0 0 -0.8210 3.4253 2.8515 H 0 0 0 0 0 0 -6.0137 3.4274 1.1551 H 0 0 0 0 0 0 -3.3157 5.6593 0.7723 H 0 0 0 0 0 0 -3.3437 10.1431 1.3493 H 0 0 0 0 0 0 0.3396 10.5266 -1.3950 H 0 0 0 0 0 0 1.7997 12.5319 -1.3105 H 0 0 0 0 0 0 1.8459 13.9505 0.7380 H 0 0 0 0 0 0 0.4373 13.3427 2.6943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00867750 > 40.0589 > 0.000168325 > 1 > ZINC00867750-600 $$$$ ZINC00867750 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0800 -0.7026 1.7274 C 0 0 0 0 0 0 -0.0460 0.0810 1.3733 O 0 0 0 0 0 0 -0.3211 1.1925 2.0795 C 0 0 0 0 0 0 0.3577 1.5757 3.0336 O 0 0 0 0 0 0 -1.5330 1.9123 1.5883 C 0 0 0 0 0 0 -2.2954 1.4377 0.4940 C 0 0 0 0 0 0 -3.4327 2.1439 0.0534 C 0 0 0 0 0 0 -3.8248 3.3406 0.6883 C 0 0 0 0 0 0 -3.0764 3.8064 1.7932 C 0 0 0 0 0 0 -1.9390 3.1018 2.2337 C 0 0 0 0 0 0 -5.0255 4.0479 0.1989 C 0 0 0 0 0 0 -5.1428 5.3180 0.0068 N 0 0 0 0 0 0 -4.0606 6.1260 0.1559 N 0 0 0 0 0 0 -4.0575 7.4586 0.0421 C 0 0 0 0 0 0 -5.0389 8.1467 -0.2452 O 0 0 0 0 0 0 -2.7058 8.0618 0.3048 C 0 0 0 0 0 0 -2.4886 9.4649 0.1739 C 0 0 0 0 0 0 -1.1672 9.6403 0.4848 C 0 0 0 0 0 0 -0.6796 8.3873 0.7885 N 0 0 0 0 0 0 -1.6047 7.4122 0.6771 N 0 0 0 0 0 0 0.2842 8.1925 1.0364 H 0 0 0 0 0 0 -0.3627 10.8666 0.5620 C 0 0 0 0 0 0 -1.0414 12.0798 0.8246 C 0 0 0 0 0 0 -0.3510 13.3027 0.9207 C 0 0 0 0 0 0 1.0434 13.3336 0.7528 C 0 0 0 0 0 0 1.7377 12.1399 0.4882 C 0 0 0 0 0 0 1.0506 10.9126 0.3908 C 0 0 0 0 0 0 1.9988 9.5064 0.0447 Cl 0 0 0 0 0 0 0.9905 -1.0717 2.7500 H 0 0 0 0 0 0 1.1605 -1.5610 1.0607 H 0 0 0 0 0 0 1.9991 -0.1206 1.6468 H 0 0 0 0 0 0 -2.0171 0.5291 -0.0207 H 0 0 0 0 0 0 -3.9981 1.7649 -0.7863 H 0 0 0 0 0 0 -3.3742 4.7034 2.3185 H 0 0 0 0 0 0 -1.3775 3.4800 3.0773 H 0 0 0 0 0 0 -5.8921 3.4279 -0.0332 H 0 0 0 0 0 0 -3.1756 5.6922 0.3858 H 0 0 0 0 0 0 -3.2137 10.2132 -0.1110 H 0 0 0 0 0 0 -2.1129 12.0755 0.9628 H 0 0 0 0 0 0 -0.8933 14.2154 1.1241 H 0 0 0 0 0 0 1.5793 14.2695 0.8244 H 0 0 0 0 0 0 2.8094 12.1633 0.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 38 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00867750 > 47.5711 > 0.000109886 > 1 > ZINC00867750-601 $$$$ ZINC00867756 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1202 5.4281 -2.7480 C 0 0 0 0 0 0 -1.2182 4.9563 -2.6821 O 0 0 0 0 0 0 -1.4853 3.8288 -1.9336 C 0 0 0 0 0 0 -0.4815 3.0113 -1.3643 C 0 0 0 0 0 0 -0.8243 1.8889 -0.5782 C 0 0 0 0 0 0 -2.1812 1.5524 -0.4019 C 0 0 0 0 0 0 -3.2024 2.3474 -0.9759 C 0 0 0 0 0 0 -2.8412 3.4828 -1.7353 C 0 0 0 0 0 0 -3.8273 4.2720 -2.2658 O 0 0 0 0 0 0 -4.1314 3.9567 -3.6137 C 0 0 0 0 0 0 -4.5496 2.0827 -0.8404 O 0 0 0 0 0 0 -4.9485 0.9713 -0.0524 C 0 0 0 0 0 0 0.2088 1.0431 0.0512 C 0 0 0 0 0 0 1.2364 1.4643 0.7076 N 0 0 0 0 0 0 1.3769 2.7905 0.9688 N 0 0 0 0 0 0 2.4779 3.3552 1.4874 C 0 0 0 0 0 0 3.4857 2.7192 1.7926 O 0 0 0 0 0 0 2.4492 4.8307 1.6057 C 0 0 0 0 0 0 3.5470 5.6203 1.7846 C 0 0 0 0 0 0 3.0023 6.9381 1.8225 C 0 0 0 0 0 0 1.6810 6.9416 1.6475 N 0 0 0 0 0 0 1.3400 5.6425 1.5379 N 0 0 0 0 0 0 0.3750 5.3541 1.4634 H 0 0 0 0 0 0 3.7262 8.2001 1.9696 C 0 0 0 0 0 0 4.6704 8.5503 0.9803 C 0 0 0 0 0 0 5.3947 9.7548 1.0731 C 0 0 0 0 0 0 5.1815 10.6183 2.1636 C 0 0 0 0 0 0 4.2487 10.2721 3.1600 C 0 0 0 0 0 0 3.5223 9.0673 3.0718 C 0 0 0 0 0 0 2.4196 8.6771 4.3460 Cl 0 0 0 0 0 0 0.5283 5.6209 -1.7546 H 0 0 0 0 0 0 0.7652 4.7240 -3.2751 H 0 0 0 0 0 0 0.1419 6.3682 -3.2992 H 0 0 0 0 0 0 0.5635 3.2264 -1.5303 H 0 0 0 0 0 0 -2.4221 0.6822 0.1898 H 0 0 0 0 0 0 -3.2688 4.1076 -4.2640 H 0 0 0 0 0 0 -4.4657 2.9227 -3.7101 H 0 0 0 0 0 0 -4.9345 4.6031 -3.9671 H 0 0 0 0 0 0 -6.0369 0.9154 -0.0367 H 0 0 0 0 0 0 -4.5771 0.0337 -0.4679 H 0 0 0 0 0 0 -4.6096 1.0712 0.9796 H 0 0 0 0 0 0 0.0814 -0.0364 -0.0415 H 0 0 0 0 0 0 0.6054 3.3707 0.6865 H 0 0 0 0 0 0 4.5747 5.3020 1.8798 H 0 0 0 0 0 0 4.8317 7.8901 0.1406 H 0 0 0 0 0 0 6.1114 10.0158 0.3075 H 0 0 0 0 0 0 5.7344 11.5434 2.2392 H 0 0 0 0 0 0 4.0899 10.9296 4.0019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867756 > 53.734 > 0.000112261 > 1 > ZINC00867756-602 $$$$ ZINC00867756 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2232 5.5878 -2.7330 C 0 0 0 0 0 0 -1.5229 5.0226 -2.6390 O 0 0 0 0 0 0 -1.6808 3.8664 -1.9028 C 0 0 0 0 0 0 -0.5995 3.0763 -1.4466 C 0 0 0 0 0 0 -0.8270 1.9124 -0.6788 C 0 0 0 0 0 0 -2.1504 1.5165 -0.3986 C 0 0 0 0 0 0 -3.2484 2.2851 -0.8549 C 0 0 0 0 0 0 -3.0001 3.4554 -1.6061 C 0 0 0 0 0 0 -4.0609 4.2110 -2.0326 O 0 0 0 0 0 0 -4.4439 3.9321 -3.3682 C 0 0 0 0 0 0 -4.5674 1.9569 -0.6168 O 0 0 0 0 0 0 -4.8493 0.8340 0.2046 C 0 0 0 0 0 0 0.2828 1.0685 -0.1896 C 0 0 0 0 0 0 1.3860 1.4770 0.3397 N 0 0 0 0 0 0 1.5648 2.7983 0.6010 N 0 0 0 0 0 0 2.6960 3.3662 1.0326 C 0 0 0 0 0 0 3.7299 2.7595 1.3177 O 0 0 0 0 0 0 2.5865 4.8615 1.1389 C 0 0 0 0 0 0 3.6535 5.6429 1.6712 C 0 0 0 0 0 0 3.1986 6.9328 1.6141 C 0 0 0 0 0 0 1.9389 6.8660 1.0579 N 0 0 0 0 0 0 1.5495 5.6082 0.7652 N 0 0 0 0 0 0 1.3333 7.6675 0.9165 H 0 0 0 0 0 0 3.8563 8.1913 1.9904 C 0 0 0 0 0 0 5.2710 8.2157 1.9921 C 0 0 0 0 0 0 5.9863 9.3786 2.3344 C 0 0 0 0 0 0 5.2925 10.5485 2.6856 C 0 0 0 0 0 0 3.8865 10.5461 2.6930 C 0 0 0 0 0 0 3.1654 9.3838 2.3512 C 0 0 0 0 0 0 1.4385 9.4863 2.4090 Cl 0 0 0 0 0 0 0.2123 5.7593 -1.7477 H 0 0 0 0 0 0 0.4449 4.9558 -3.3191 H 0 0 0 0 0 0 -0.2870 6.5525 -3.2358 H 0 0 0 0 0 0 0.4167 3.3454 -1.6913 H 0 0 0 0 0 0 -2.3050 0.6170 0.1775 H 0 0 0 0 0 0 -3.6409 4.1584 -4.0708 H 0 0 0 0 0 0 -4.7265 2.8849 -3.4854 H 0 0 0 0 0 0 -5.3052 4.5439 -3.6356 H 0 0 0 0 0 0 -5.9285 0.7398 0.3247 H 0 0 0 0 0 0 -4.4866 -0.0906 -0.2462 H 0 0 0 0 0 0 -4.4162 0.9478 1.1993 H 0 0 0 0 0 0 0.1462 -0.0100 -0.2784 H 0 0 0 0 0 0 0.7915 3.4259 0.4224 H 0 0 0 0 0 0 4.6034 5.2843 2.0399 H 0 0 0 0 0 0 5.8232 7.3282 1.7193 H 0 0 0 0 0 0 7.0673 9.3709 2.3263 H 0 0 0 0 0 0 5.8357 11.4445 2.9505 H 0 0 0 0 0 0 3.3520 11.4440 2.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867756 > 58.2219 > 6.22182e-05 > 1 > ZINC00867756-603 $$$$ ZINC00867757 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0454 -13.6080 0.5070 C 0 0 0 0 0 0 2.3833 -13.6946 0.0416 O 0 0 0 0 0 0 3.0960 -12.5275 -0.1441 C 0 0 0 0 0 0 2.5553 -11.2339 0.0519 C 0 0 0 0 0 0 3.3422 -10.0837 -0.1636 C 0 0 0 0 0 0 4.6847 -10.2289 -0.5795 C 0 0 0 0 0 0 5.2465 -11.5126 -0.7799 C 0 0 0 0 0 0 4.4392 -12.6527 -0.5627 C 0 0 0 0 0 0 4.9653 -13.9064 -0.7367 O 0 0 0 0 0 0 4.9790 -14.3257 -2.0906 C 0 0 0 0 0 0 6.5508 -11.7245 -1.1789 O 0 0 0 0 0 0 7.3924 -10.5968 -1.3709 C 0 0 0 0 0 0 2.7435 -8.7562 0.0513 C 0 0 0 0 0 0 3.4057 -7.6707 -0.1358 N 0 0 0 0 0 0 2.7685 -6.4957 0.0895 N 0 0 0 0 0 0 3.3138 -5.2908 -0.1426 C 0 0 0 0 0 0 4.4168 -5.1347 -0.6648 O 0 0 0 0 0 0 2.4677 -4.1280 0.2003 C 0 0 0 0 0 0 2.5323 -2.9053 -0.3985 C 0 0 0 0 0 0 1.5171 -2.1522 0.2673 C 0 0 0 0 0 0 0.9177 -2.8680 1.2239 N 0 0 0 0 0 0 1.5031 -4.0813 1.1767 N 0 0 0 0 0 0 1.2785 -4.8115 1.8373 H 0 0 0 0 0 0 1.1124 -0.7555 0.0552 C 0 0 0 0 0 0 0.8854 0.0620 1.1865 C 0 0 0 0 0 0 0.5161 1.4132 1.0425 C 0 0 0 0 0 0 0.3680 1.9650 -0.2425 C 0 0 0 0 0 0 0.5855 1.1614 -1.3771 C 0 0 0 0 0 0 0.9542 -0.1922 -1.2379 C 0 0 0 0 0 0 1.1703 -1.1227 -2.6801 Cl 0 0 0 0 0 0 0.6407 -14.6135 0.6225 H 0 0 0 0 0 0 0.9920 -13.1182 1.4802 H 0 0 0 0 0 0 0.4098 -13.0774 -0.2030 H 0 0 0 0 0 0 1.5316 -11.1073 0.3679 H 0 0 0 0 0 0 5.2752 -9.3395 -0.7402 H 0 0 0 0 0 0 3.9721 -14.3298 -2.5105 H 0 0 0 0 0 0 5.6108 -13.6828 -2.7047 H 0 0 0 0 0 0 5.3728 -15.3399 -2.1537 H 0 0 0 0 0 0 7.5024 -10.0192 -0.4521 H 0 0 0 0 0 0 8.3851 -10.9362 -1.6663 H 0 0 0 0 0 0 7.0170 -9.9488 -2.1640 H 0 0 0 0 0 0 1.7030 -8.7150 0.3782 H 0 0 0 0 0 0 1.8159 -6.5561 0.4080 H 0 0 0 0 0 0 3.1962 -2.6029 -1.1953 H 0 0 0 0 0 0 1.0001 -0.3572 2.1760 H 0 0 0 0 0 0 0.3476 2.0235 1.9183 H 0 0 0 0 0 0 0.0842 3.0010 -0.3588 H 0 0 0 0 0 0 0.4643 1.5821 -2.3645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867757 > 47.3374 > 0.000125386 > 1 > ZINC00867757-604 $$$$ ZINC00867757 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0078 -13.6590 0.1247 C 0 0 0 0 0 0 2.4030 -13.7284 -0.1259 O 0 0 0 0 0 0 3.1164 -12.5507 -0.2199 C 0 0 0 0 0 0 2.5285 -11.2650 -0.1456 C 0 0 0 0 0 0 3.3198 -10.1032 -0.2573 C 0 0 0 0 0 0 4.7146 -10.2283 -0.4437 C 0 0 0 0 0 0 5.3240 -11.5038 -0.5191 C 0 0 0 0 0 0 4.5120 -12.6560 -0.4108 C 0 0 0 0 0 0 5.0819 -13.9013 -0.4686 O 0 0 0 0 0 0 5.3142 -14.3492 -1.7930 C 0 0 0 0 0 0 6.6796 -11.6961 -0.6949 O 0 0 0 0 0 0 7.5226 -10.5550 -0.7559 C 0 0 0 0 0 0 2.6701 -8.7850 -0.1763 C 0 0 0 0 0 0 3.3316 -7.6888 -0.2847 N 0 0 0 0 0 0 2.6309 -6.5316 -0.1937 N 0 0 0 0 0 0 3.1534 -5.3030 -0.2879 C 0 0 0 0 0 0 4.3471 -5.0568 -0.4724 O 0 0 0 0 0 0 2.1245 -4.2161 -0.1462 C 0 0 0 0 0 0 2.4907 -2.8413 -0.2408 C 0 0 0 0 0 0 1.3170 -2.1584 -0.0697 C 0 0 0 0 0 0 0.3458 -3.1172 0.1244 N 0 0 0 0 0 0 0.8211 -4.3787 0.0730 N 0 0 0 0 0 0 -0.6390 -2.9144 0.2560 H 0 0 0 0 0 0 1.0535 -0.7139 -0.0297 C 0 0 0 0 0 0 2.1185 0.1358 0.3513 C 0 0 0 0 0 0 1.9560 1.5322 0.4218 C 0 0 0 0 0 0 0.7139 2.1085 0.1081 C 0 0 0 0 0 0 -0.3576 1.2829 -0.2757 C 0 0 0 0 0 0 -0.1998 -0.1163 -0.3480 C 0 0 0 0 0 0 -1.5774 -1.0376 -0.8477 Cl 0 0 0 0 0 0 0.6067 -14.6697 0.2005 H 0 0 0 0 0 0 0.7959 -13.1496 1.0657 H 0 0 0 0 0 0 0.4814 -13.1563 -0.6877 H 0 0 0 0 0 0 1.4650 -11.1521 -0.0042 H 0 0 0 0 0 0 5.3068 -9.3295 -0.5259 H 0 0 0 0 0 0 4.3848 -14.3872 -2.3631 H 0 0 0 0 0 0 6.0198 -13.7040 -2.3177 H 0 0 0 0 0 0 5.7343 -15.3545 -1.7690 H 0 0 0 0 0 0 7.4630 -9.9646 0.1595 H 0 0 0 0 0 0 8.5569 -10.8787 -0.8713 H 0 0 0 0 0 0 7.2783 -9.9236 -1.6112 H 0 0 0 0 0 0 1.5901 -8.7590 -0.0192 H 0 0 0 0 0 0 1.6325 -6.5817 -0.0418 H 0 0 0 0 0 0 3.4787 -2.4398 -0.4128 H 0 0 0 0 0 0 3.0798 -0.2887 0.6023 H 0 0 0 0 0 0 2.7856 2.1591 0.7175 H 0 0 0 0 0 0 0.5829 3.1801 0.1593 H 0 0 0 0 0 0 -1.3119 1.7255 -0.5217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867757 > 53.9108 > 5.85315e-05 > 1 > ZINC00867757-605 $$$$ ZINC00867759 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1532 -0.7397 -0.1227 C 0 0 0 0 0 0 -4.4731 0.6382 -0.0063 O 0 0 0 0 0 0 -3.4488 1.5625 -0.0305 C 0 0 0 0 0 0 -2.0876 1.2209 -0.2083 C 0 0 0 0 0 0 -1.0765 2.2054 -0.2186 C 0 0 0 0 0 0 -1.4314 3.5726 -0.0620 C 0 0 0 0 0 0 -2.7968 3.9097 0.1108 C 0 0 0 0 0 0 -3.8061 2.9171 0.1317 C 0 0 0 0 0 0 -5.1486 3.1917 0.2966 O 0 0 0 0 0 0 -5.5509 4.5379 0.4982 C 0 0 0 0 0 0 -0.4446 4.5358 -0.1253 O 0 0 0 0 0 0 -0.7033 5.8177 0.4279 C 0 0 0 0 0 0 0.3120 1.7290 -0.3968 C 0 0 0 0 0 0 1.3464 2.3939 -0.0219 N 0 0 0 0 0 0 2.5646 1.8474 -0.2548 N 0 0 0 0 0 0 3.7221 2.3764 0.1730 C 0 0 0 0 0 0 3.7933 3.3516 0.9197 O 0 0 0 0 0 0 4.9432 1.6560 -0.2455 C 0 0 0 0 0 0 6.1154 1.6239 0.4493 C 0 0 0 0 0 0 6.9583 0.7968 -0.3547 C 0 0 0 0 0 0 6.3408 0.3974 -1.4709 N 0 0 0 0 0 0 5.1028 0.9260 -1.3976 N 0 0 0 0 0 0 4.4320 0.8317 -2.1468 H 0 0 0 0 0 0 8.3527 0.3949 -0.1226 C 0 0 0 0 0 0 9.2589 0.4407 -1.2071 C 0 0 0 0 0 0 10.6113 0.0870 -1.0376 C 0 0 0 0 0 0 11.0751 -0.3198 0.2261 C 0 0 0 0 0 0 10.1828 -0.3752 1.3130 C 0 0 0 0 0 0 8.8277 -0.0231 1.1479 C 0 0 0 0 0 0 7.7871 -0.1500 2.5238 Cl 0 0 0 0 0 0 -3.5006 -1.0680 0.6874 H 0 0 0 0 0 0 -5.0700 -1.3262 -0.0642 H 0 0 0 0 0 0 -3.6826 -0.9602 -1.0817 H 0 0 0 0 0 0 -1.7977 0.1892 -0.3295 H 0 0 0 0 0 0 -3.0732 4.9449 0.2123 H 0 0 0 0 0 0 -5.0939 4.9618 1.3934 H 0 0 0 0 0 0 -5.3079 5.1601 -0.3642 H 0 0 0 0 0 0 -6.6319 4.5722 0.6335 H 0 0 0 0 0 0 0.2328 6.3723 0.4941 H 0 0 0 0 0 0 -1.3816 6.3931 -0.2027 H 0 0 0 0 0 0 -1.1153 5.7467 1.4357 H 0 0 0 0 0 0 0.4421 0.7477 -0.8556 H 0 0 0 0 0 0 2.5739 0.9759 -0.7568 H 0 0 0 0 0 0 6.3295 2.1095 1.3903 H 0 0 0 0 0 0 8.9073 0.7548 -2.1796 H 0 0 0 0 0 0 11.2900 0.1289 -1.8776 H 0 0 0 0 0 0 12.1116 -0.5930 0.3617 H 0 0 0 0 0 0 10.5361 -0.6951 2.2822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867759 > 50.7727 > 0.00012265 > 1 > ZINC00867759-606 $$$$ ZINC00867759 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2839 -0.6189 0.1518 C 0 0 0 0 0 0 -4.5581 0.7736 0.1310 O 0 0 0 0 0 0 -3.5009 1.6571 0.0539 C 0 0 0 0 0 0 -2.1467 1.2561 -0.0229 C 0 0 0 0 0 0 -1.0995 2.1999 -0.0949 C 0 0 0 0 0 0 -1.4107 3.5877 -0.1021 C 0 0 0 0 0 0 -2.7700 3.9833 -0.0284 C 0 0 0 0 0 0 -3.8150 3.0316 0.0524 C 0 0 0 0 0 0 -5.1524 3.3647 0.1263 O 0 0 0 0 0 0 -5.5150 4.7369 0.1470 C 0 0 0 0 0 0 -0.3853 4.5063 -0.2115 O 0 0 0 0 0 0 -0.6480 5.8763 0.0512 C 0 0 0 0 0 0 0.2747 1.6535 -0.1593 C 0 0 0 0 0 0 1.3360 2.3425 0.0653 N 0 0 0 0 0 0 2.5244 1.6964 -0.0324 N 0 0 0 0 0 0 3.7260 2.2461 0.1800 C 0 0 0 0 0 0 3.9226 3.4193 0.5033 O 0 0 0 0 0 0 4.8555 1.2725 -0.0129 C 0 0 0 0 0 0 6.2099 1.6707 0.1883 C 0 0 0 0 0 0 6.9438 0.5445 -0.0692 C 0 0 0 0 0 0 6.0322 -0.4315 -0.4106 N 0 0 0 0 0 0 4.7527 -0.0055 -0.3737 N 0 0 0 0 0 0 6.2775 -1.3898 -0.6334 H 0 0 0 0 0 0 8.3975 0.3341 -0.0637 C 0 0 0 0 0 0 9.2230 1.4614 -0.2854 C 0 0 0 0 0 0 10.6264 1.3535 -0.3019 C 0 0 0 0 0 0 11.2342 0.1043 -0.0937 C 0 0 0 0 0 0 10.4329 -1.0290 0.1312 C 0 0 0 0 0 0 9.0269 -0.9260 0.1489 C 0 0 0 0 0 0 8.1367 -2.3794 0.4513 Cl 0 0 0 0 0 0 -3.6773 -0.8935 1.0158 H 0 0 0 0 0 0 -5.2231 -1.1676 0.2222 H 0 0 0 0 0 0 -3.7829 -0.9407 -0.7620 H 0 0 0 0 0 0 -1.8902 0.2086 -0.0194 H 0 0 0 0 0 0 -3.0157 5.0307 -0.0457 H 0 0 0 0 0 0 -5.0858 5.2505 1.0083 H 0 0 0 0 0 0 -5.2091 5.2440 -0.7690 H 0 0 0 0 0 0 -6.5992 4.8197 0.2218 H 0 0 0 0 0 0 0.2951 6.4226 0.0660 H 0 0 0 0 0 0 -1.2709 6.3184 -0.7271 H 0 0 0 0 0 0 -1.1238 6.0156 1.0230 H 0 0 0 0 0 0 0.3716 0.5934 -0.4000 H 0 0 0 0 0 0 2.5208 0.7197 -0.2915 H 0 0 0 0 0 0 6.5649 2.6477 0.4818 H 0 0 0 0 0 0 8.7743 2.4297 -0.4536 H 0 0 0 0 0 0 11.2343 2.2304 -0.4753 H 0 0 0 0 0 0 12.3113 0.0149 -0.1042 H 0 0 0 0 0 0 10.8995 -1.9892 0.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00867759 > 57.8089 > 9.79928e-05 > 1 > ZINC00867759-607 $$$$ ZINC00867781 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.6901 -0.4883 -0.4515 C 0 0 0 0 0 0 3.3673 -0.9854 -0.3174 O 0 0 0 0 0 0 2.3319 -0.0809 -0.2052 C 0 0 0 0 0 0 2.5147 1.3236 -0.2102 C 0 0 0 0 0 0 1.4124 2.1891 -0.0913 C 0 0 0 0 0 0 0.1066 1.6690 0.0351 C 0 0 0 0 0 0 -0.0771 0.2705 0.0396 C 0 0 0 0 0 0 1.0270 -0.6108 -0.0798 C 0 0 0 0 0 0 0.9094 -1.9859 -0.0812 O 0 0 0 0 0 0 -0.3836 -2.5607 0.0270 C 0 0 0 0 0 0 -1.0654 2.5504 0.1622 C 0 0 0 0 0 0 -0.9594 3.8313 0.1680 N 0 0 0 0 0 0 -2.0986 4.5557 0.2908 N 0 0 0 0 0 0 -2.1452 5.8967 0.2402 C 0 0 0 0 0 0 -1.1681 6.6019 -0.0085 O 0 0 0 0 0 0 -3.4821 6.4992 0.4281 C 0 0 0 0 0 0 -3.8784 7.7037 -0.0737 C 0 0 0 0 0 0 -5.2327 7.8078 0.3624 C 0 0 0 0 0 0 -5.6051 6.7687 1.1102 N 0 0 0 0 0 0 -4.5260 5.9619 1.1428 N 0 0 0 0 0 0 -4.5102 5.1122 1.6883 H 0 0 0 0 0 0 -6.1676 8.9043 0.1214 C 0 0 0 0 0 0 -5.9120 10.1536 0.7260 C 0 0 0 0 0 0 -6.7852 11.2400 0.5230 C 0 0 0 0 0 0 -7.9218 11.0830 -0.2921 C 0 0 0 0 0 0 -8.1795 9.8415 -0.9048 C 0 0 0 0 0 0 -7.3078 8.7520 -0.7048 C 0 0 0 0 0 0 -7.6523 7.2590 -1.5076 Cl 0 0 0 0 0 0 4.9852 0.1005 0.4179 H 0 0 0 0 0 0 5.3818 -1.3269 -0.5307 H 0 0 0 0 0 0 4.8001 0.1151 -1.3535 H 0 0 0 0 0 0 3.4939 1.7664 -0.3046 H 0 0 0 0 0 0 1.5797 3.2574 -0.0988 H 0 0 0 0 0 0 -1.0798 -0.1148 0.1363 H 0 0 0 0 0 0 -0.2956 -3.6468 0.0022 H 0 0 0 0 0 0 -0.8625 -2.2910 0.9691 H 0 0 0 0 0 0 -1.0233 -2.2637 -0.8051 H 0 0 0 0 0 0 -2.0461 2.0801 0.2519 H 0 0 0 0 0 0 -2.9535 4.0326 0.3814 H 0 0 0 0 0 0 -3.2958 8.3907 -0.6695 H 0 0 0 0 0 0 -5.0418 10.2721 1.3555 H 0 0 0 0 0 0 -6.5834 12.1915 0.9943 H 0 0 0 0 0 0 -8.5945 11.9135 -0.4500 H 0 0 0 0 0 0 -9.0478 9.7213 -1.5357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00867781 > 41.9401 > 0.000101165 > 1 > ZINC00867781-608 $$$$ ZINC00867781 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7652 -0.4552 -0.2026 C 0 0 0 0 0 0 3.4440 -0.9641 -0.1011 O 0 0 0 0 0 0 2.3941 -0.0697 -0.0745 C 0 0 0 0 0 0 2.5602 1.3354 -0.1420 C 0 0 0 0 0 0 1.4438 2.1903 -0.1098 C 0 0 0 0 0 0 0.1404 1.6590 -0.0097 C 0 0 0 0 0 0 -0.0267 0.2602 0.0576 C 0 0 0 0 0 0 1.0916 -0.6108 0.0259 C 0 0 0 0 0 0 0.9901 -1.9858 0.0883 O 0 0 0 0 0 0 -0.2993 -2.5703 0.1874 C 0 0 0 0 0 0 -1.0464 2.5286 0.0263 C 0 0 0 0 0 0 -0.9584 3.8094 -0.0311 N 0 0 0 0 0 0 -2.1186 4.5101 0.0102 N 0 0 0 0 0 0 -2.2188 5.8438 -0.0397 C 0 0 0 0 0 0 -1.2658 6.6202 -0.1310 O 0 0 0 0 0 0 -3.6408 6.3274 0.0259 C 0 0 0 0 0 0 -3.9471 7.7185 -0.0392 C 0 0 0 0 0 0 -5.3120 7.7764 0.0444 C 0 0 0 0 0 0 -5.7397 6.4715 0.1639 N 0 0 0 0 0 0 -4.7324 5.5742 0.1468 N 0 0 0 0 0 0 -6.7128 6.1921 0.2214 H 0 0 0 0 0 0 -6.2158 8.9341 0.0662 C 0 0 0 0 0 0 -5.6914 10.1658 0.5240 C 0 0 0 0 0 0 -6.4854 11.3265 0.5836 C 0 0 0 0 0 0 -7.8303 11.2752 0.1811 C 0 0 0 0 0 0 -8.3714 10.0621 -0.2799 C 0 0 0 0 0 0 -7.5802 8.8968 -0.3417 C 0 0 0 0 0 0 -8.3406 7.4618 -0.9405 Cl 0 0 0 0 0 0 5.0150 0.1789 0.6491 H 0 0 0 0 0 0 5.4698 -1.2867 -0.2113 H 0 0 0 0 0 0 4.9067 0.1058 -1.1273 H 0 0 0 0 0 0 3.5368 1.7869 -0.2193 H 0 0 0 0 0 0 1.5972 3.2594 -0.1629 H 0 0 0 0 0 0 -1.0285 -0.1323 0.1339 H 0 0 0 0 0 0 -0.1987 -3.6550 0.2250 H 0 0 0 0 0 0 -0.8110 -2.2559 1.0979 H 0 0 0 0 0 0 -0.9154 -2.3271 -0.6792 H 0 0 0 0 0 0 -2.0244 2.0502 0.1044 H 0 0 0 0 0 0 -2.9881 3.9997 0.0849 H 0 0 0 0 0 0 -3.2479 8.5362 -0.1363 H 0 0 0 0 0 0 -4.6611 10.2242 0.8437 H 0 0 0 0 0 0 -6.0607 12.2548 0.9392 H 0 0 0 0 0 0 -8.4451 12.1631 0.2234 H 0 0 0 0 0 0 -9.4043 10.0228 -0.5941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 40 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00867781 > 46.954 > 9.01057e-05 > 1 > ZINC00867781-609 $$$$ ZINC00867955 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.5522 -10.5073 0.1255 C 0 0 0 0 0 0 4.0656 -10.2243 -0.0964 C 0 0 0 0 0 0 3.8602 -8.8244 0.0094 O 0 0 0 0 0 0 2.5852 -8.3224 -0.1580 C 0 0 0 0 0 0 1.4560 -9.1330 -0.4275 C 0 0 0 0 0 0 0.1857 -8.5539 -0.5870 C 0 0 0 0 0 0 0.0282 -7.1615 -0.4789 C 0 0 0 0 0 0 1.1348 -6.3265 -0.2100 C 0 0 0 0 0 0 2.4206 -6.9205 -0.0505 C 0 0 0 0 0 0 3.5353 -6.1689 0.2090 O 0 0 0 0 0 0 0.8648 -4.8747 -0.1138 C 0 0 0 0 0 0 1.7743 -4.0012 0.1368 N 0 0 0 0 0 0 1.4023 -2.6994 0.1997 N 0 0 0 0 0 0 2.2623 -1.6857 0.3892 C 0 0 0 0 0 0 3.4812 -1.8413 0.4467 O 0 0 0 0 0 0 1.6648 -0.3341 0.4522 C 0 0 0 0 0 0 2.3158 0.8263 0.1546 C 0 0 0 0 0 0 1.3179 1.8265 0.3597 C 0 0 0 0 0 0 0.1586 1.3036 0.7636 N 0 0 0 0 0 0 0.3789 -0.0248 0.8261 N 0 0 0 0 0 0 -0.3205 -0.6661 1.1702 H 0 0 0 0 0 0 1.4282 3.2698 0.1887 C 0 0 0 0 0 0 0.4778 4.2361 0.3942 C 0 0 0 0 0 0 0.9529 5.5530 0.1214 C 0 0 0 0 0 0 2.2616 5.5782 -0.2896 C 0 0 0 0 0 0 2.9350 3.9683 -0.3474 S 0 0 0 0 0 0 3.0847 6.7658 -0.6582 C 0 0 0 0 0 0 6.1608 -9.9919 -0.6179 H 0 0 0 0 0 0 5.8697 -10.1652 1.1108 H 0 0 0 0 0 0 5.7641 -11.5739 0.0542 H 0 0 0 0 0 0 3.4759 -10.7541 0.6532 H 0 0 0 0 0 0 3.7685 -10.5800 -1.0841 H 0 0 0 0 0 0 1.5390 -10.2050 -0.5171 H 0 0 0 0 0 0 -0.6695 -9.1816 -0.7930 H 0 0 0 0 0 0 -0.9588 -6.7404 -0.6056 H 0 0 0 0 0 0 3.3428 -5.2393 0.2527 H 0 0 0 0 0 0 -0.1655 -4.5494 -0.2673 H 0 0 0 0 0 0 0.4268 -2.5021 0.0506 H 0 0 0 0 0 0 3.3425 0.9369 -0.1623 H 0 0 0 0 0 0 -0.5292 4.0339 0.7284 H 0 0 0 0 0 0 0.3234 6.4235 0.2362 H 0 0 0 0 0 0 3.9572 6.8468 -0.0096 H 0 0 0 0 0 0 3.4356 6.6878 -1.6874 H 0 0 0 0 0 0 2.5110 7.6883 -0.5672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00867955 > 28.4391 > 0.0001212 > 1 > ZINC00867955-610 $$$$ ZINC00867955 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.5634 -10.5384 0.0678 C 0 0 0 0 0 0 4.0631 -10.2571 -0.0279 C 0 0 0 0 0 0 3.8733 -8.8513 -0.0030 O 0 0 0 0 0 0 2.5892 -8.3499 -0.0783 C 0 0 0 0 0 0 1.4367 -9.1665 -0.1793 C 0 0 0 0 0 0 0.1583 -8.5879 -0.2521 C 0 0 0 0 0 0 0.0158 -7.1898 -0.2249 C 0 0 0 0 0 0 1.1456 -6.3489 -0.1248 C 0 0 0 0 0 0 2.4393 -6.9425 -0.0513 C 0 0 0 0 0 0 3.5746 -6.1839 0.0470 O 0 0 0 0 0 0 0.8906 -4.8916 -0.1037 C 0 0 0 0 0 0 1.8227 -4.0106 -0.0170 N 0 0 0 0 0 0 1.4483 -2.7078 -0.0080 N 0 0 0 0 0 0 2.2863 -1.6676 0.0750 C 0 0 0 0 0 0 3.5122 -1.7621 0.1537 O 0 0 0 0 0 0 1.5808 -0.3405 0.0624 C 0 0 0 0 0 0 2.3134 0.8806 0.1326 C 0 0 0 0 0 0 1.3559 1.8541 0.1018 C 0 0 0 0 0 0 0.1458 1.2043 0.0070 N 0 0 0 0 0 0 0.2652 -0.1398 -0.0144 N 0 0 0 0 0 0 -0.7514 1.6660 -0.0565 H 0 0 0 0 0 0 1.4841 3.2941 0.1330 C 0 0 0 0 0 0 0.5765 4.2161 0.5894 C 0 0 0 0 0 0 1.0266 5.5619 0.4482 C 0 0 0 0 0 0 2.2702 5.6558 -0.1212 C 0 0 0 0 0 0 2.9118 4.0771 -0.4949 S 0 0 0 0 0 0 3.0521 6.8899 -0.4210 C 0 0 0 0 0 0 6.0976 -10.0831 -0.7663 H 0 0 0 0 0 0 5.9768 -10.1304 0.9904 H 0 0 0 0 0 0 5.7640 -11.6095 0.0527 H 0 0 0 0 0 0 3.5480 -10.7263 0.8117 H 0 0 0 0 0 0 3.6695 -10.6788 -0.9539 H 0 0 0 0 0 0 1.5077 -10.2427 -0.2030 H 0 0 0 0 0 0 -0.7149 -9.2196 -0.3291 H 0 0 0 0 0 0 -0.9773 -6.7678 -0.2822 H 0 0 0 0 0 0 3.3799 -5.2533 0.0573 H 0 0 0 0 0 0 -0.1498 -4.5672 -0.1659 H 0 0 0 0 0 0 0.4636 -2.4856 -0.0680 H 0 0 0 0 0 0 3.3846 1.0052 0.1980 H 0 0 0 0 0 0 -0.3826 3.9770 1.0238 H 0 0 0 0 0 0 0.4289 6.4040 0.7664 H 0 0 0 0 0 0 4.0006 6.8859 0.1166 H 0 0 0 0 0 0 3.2697 6.9599 -1.4870 H 0 0 0 0 0 0 2.5044 7.7864 -0.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 39 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00867955 > 34.3585 > 0.000112999 > 1 > ZINC00867955-611 $$$$ ZINC00867957 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.1735 6.7133 -0.6163 C 0 0 0 0 0 0 2.3244 5.5345 -0.2799 C 0 0 0 0 0 0 0.9986 5.5225 0.0726 C 0 0 0 0 0 0 0.5002 4.2109 0.3295 C 0 0 0 0 0 0 1.4502 3.2356 0.1704 C 0 0 0 0 0 0 2.9854 3.9186 -0.3010 S 0 0 0 0 0 0 1.3197 1.7940 0.3423 C 0 0 0 0 0 0 2.3168 0.7843 0.1858 C 0 0 0 0 0 0 1.6431 -0.3690 0.4593 C 0 0 0 0 0 0 0.3446 -0.0469 0.7740 N 0 0 0 0 0 0 -0.3753 -0.6806 1.0890 H 0 0 0 0 0 0 0.1390 1.2831 0.6963 N 0 0 0 0 0 0 2.2308 -1.7260 0.4276 C 0 0 0 0 0 0 3.4445 -1.8926 0.5396 O 0 0 0 0 0 0 1.3708 -2.7333 0.2063 N 0 0 0 0 0 0 1.7337 -4.0385 0.1656 N 0 0 0 0 0 0 0.8282 -4.9055 -0.1197 C 0 0 0 0 0 0 1.0894 -6.3600 -0.1974 C 0 0 0 0 0 0 -0.0117 -7.1870 -0.5097 C 0 0 0 0 0 0 0.1382 -8.5813 -0.6045 C 0 0 0 0 0 0 1.3953 -9.1703 -0.3877 C 0 0 0 0 0 0 2.5188 -8.3679 -0.0737 C 0 0 0 0 0 0 2.3620 -6.9641 0.0201 C 0 0 0 0 0 0 3.4711 -6.2208 0.3238 O 0 0 0 0 0 0 3.7805 -8.8812 0.1505 O 0 0 0 0 0 0 3.9718 -10.2841 0.0588 C 0 0 0 0 0 0 4.0169 6.7897 0.0703 H 0 0 0 0 0 0 3.5694 6.6275 -1.6285 H 0 0 0 0 0 0 2.6045 7.6411 -0.5549 H 0 0 0 0 0 0 0.3724 6.3989 0.1558 H 0 0 0 0 0 0 -0.5224 4.0190 0.6194 H 0 0 0 0 0 0 3.3575 0.8846 -0.0856 H 0 0 0 0 0 0 0.4044 -2.5284 0.0143 H 0 0 0 0 0 0 -0.1917 -4.5722 -0.3188 H 0 0 0 0 0 0 -0.9887 -6.7582 -0.6808 H 0 0 0 0 0 0 -0.7129 -9.2026 -0.8442 H 0 0 0 0 0 0 1.4731 -10.2434 -0.4686 H 0 0 0 0 0 0 3.2852 -5.2893 0.3549 H 0 0 0 0 0 0 5.0174 -10.5163 0.2604 H 0 0 0 0 0 0 3.3685 -10.8179 0.7942 H 0 0 0 0 0 0 3.7393 -10.6540 -0.9406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00867957 > 30.5167 > 5.42451e-05 > 1 > ZINC00867957-612 $$$$ ZINC00868390 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1336 -8.5082 0.2249 C 0 0 0 0 0 0 9.2809 -7.3164 -0.0847 C 0 0 0 0 0 0 7.8618 -7.2005 -0.0013 C 0 0 0 0 0 0 7.6350 -5.9129 -0.3901 C 0 0 0 0 0 0 8.8449 -5.3349 -0.6957 N 0 0 0 0 0 0 8.9918 -4.4128 -1.0797 H 0 0 0 0 0 0 9.8640 -6.1960 -0.5008 N 0 0 0 0 0 0 6.3053 -5.2679 -0.4727 C 0 0 0 0 0 0 5.2817 -5.9435 -0.5758 O 0 0 0 0 0 0 6.2988 -3.9297 -0.3600 N 0 0 0 0 0 0 5.1812 -3.1665 -0.4402 N 0 0 0 0 0 0 5.3049 -1.9040 -0.2341 C 0 0 0 0 0 0 4.1571 -0.9849 -0.3023 C 0 0 0 0 0 0 2.8632 -1.4431 -0.6376 C 0 0 0 0 0 0 1.7856 -0.5413 -0.6989 C 0 0 0 0 0 0 1.9901 0.8279 -0.4381 C 0 0 0 0 0 0 3.2729 1.3022 -0.0776 C 0 0 0 0 0 0 4.3526 0.3851 -0.0207 C 0 0 0 0 0 0 3.3913 2.6470 0.2087 O 0 0 0 0 0 0 4.6905 3.1862 0.3992 C 0 0 0 0 0 0 0.9221 1.6874 -0.4842 O 0 0 0 0 0 0 0.7634 2.5007 -1.5583 C 0 0 0 0 0 0 1.4861 2.4588 -2.5563 O 0 0 0 0 0 0 -0.3820 3.4463 -1.3783 C 0 0 0 0 0 0 -0.7360 3.8517 -0.0659 C 0 0 0 0 0 0 -1.7952 4.7519 0.1569 C 0 0 0 0 0 0 -2.5209 5.2628 -0.9323 C 0 0 0 0 0 0 -2.1855 4.8684 -2.2397 C 0 0 0 0 0 0 -1.1272 3.9665 -2.4737 C 0 0 0 0 0 0 -0.8299 3.5181 -4.1191 Cl 0 0 0 0 0 0 10.8504 -8.2807 1.0138 H 0 0 0 0 0 0 9.5284 -9.3516 0.5563 H 0 0 0 0 0 0 10.6941 -8.8250 -0.6545 H 0 0 0 0 0 0 7.1248 -7.9331 0.2950 H 0 0 0 0 0 0 7.1590 -3.4458 -0.1658 H 0 0 0 0 0 0 6.2820 -1.4795 0.0026 H 0 0 0 0 0 0 2.6874 -2.4887 -0.8511 H 0 0 0 0 0 0 0.7999 -0.9001 -0.9565 H 0 0 0 0 0 0 5.3429 0.7188 0.2469 H 0 0 0 0 0 0 5.3297 3.0043 -0.4660 H 0 0 0 0 0 0 4.6148 4.2656 0.5307 H 0 0 0 0 0 0 5.1638 2.7784 1.2932 H 0 0 0 0 0 0 -0.1858 3.4854 0.7895 H 0 0 0 0 0 0 -2.0476 5.0527 1.1641 H 0 0 0 0 0 0 -3.3346 5.9542 -0.7671 H 0 0 0 0 0 0 -2.7483 5.2559 -3.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00868390 > 35.8783 > 0.000108007 > 1 > ZINC00868390-613 $$$$ ZINC00868390 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1372 -8.5869 -0.1116 C 0 0 0 0 0 0 9.2582 -7.3832 -0.1218 C 0 0 0 0 0 0 7.9074 -7.2575 -0.2832 C 0 0 0 0 0 0 7.6657 -5.8550 -0.1965 C 0 0 0 0 0 0 8.7861 -5.1626 0.0050 N 0 0 0 0 0 0 10.7217 -5.8704 0.1912 H 0 0 0 0 0 0 9.7479 -6.1070 0.0479 N 0 0 0 0 0 0 6.2752 -5.2971 -0.3275 C 0 0 0 0 0 0 5.2915 -6.0179 -0.5066 O 0 0 0 0 0 0 6.2383 -3.9629 -0.2281 N 0 0 0 0 0 0 5.1195 -3.2012 -0.3127 N 0 0 0 0 0 0 5.2650 -1.9311 -0.1843 C 0 0 0 0 0 0 4.1269 -1.0010 -0.2599 C 0 0 0 0 0 0 2.8148 -1.4582 -0.5160 C 0 0 0 0 0 0 1.7467 -0.5456 -0.5836 C 0 0 0 0 0 0 1.9787 0.8328 -0.4086 C 0 0 0 0 0 0 3.2813 1.3080 -0.1295 C 0 0 0 0 0 0 4.3510 0.3796 -0.0653 C 0 0 0 0 0 0 3.4286 2.6648 0.0750 O 0 0 0 0 0 0 4.7421 3.1938 0.1752 C 0 0 0 0 0 0 0.9199 1.7037 -0.4555 O 0 0 0 0 0 0 0.7222 2.4590 -1.5646 C 0 0 0 0 0 0 1.3957 2.3508 -2.5915 O 0 0 0 0 0 0 -0.3999 3.4321 -1.3840 C 0 0 0 0 0 0 -0.6831 3.9170 -0.0814 C 0 0 0 0 0 0 -1.7174 4.8458 0.1405 C 0 0 0 0 0 0 -2.4888 5.3062 -0.9397 C 0 0 0 0 0 0 -2.2238 4.8329 -2.2371 C 0 0 0 0 0 0 -1.1908 3.9018 -2.4700 C 0 0 0 0 0 0 -0.9814 3.3561 -4.0995 Cl 0 0 0 0 0 0 10.6590 -8.6799 0.8410 H 0 0 0 0 0 0 9.5529 -9.4949 -0.2625 H 0 0 0 0 0 0 10.8813 -8.5324 -0.9064 H 0 0 0 0 0 0 7.1788 -8.0397 -0.4420 H 0 0 0 0 0 0 7.1262 -3.5029 -0.0804 H 0 0 0 0 0 0 6.2565 -1.5085 -0.0119 H 0 0 0 0 0 0 2.6188 -2.5116 -0.6631 H 0 0 0 0 0 0 0.7468 -0.9041 -0.7795 H 0 0 0 0 0 0 5.3563 0.7119 0.1417 H 0 0 0 0 0 0 5.3388 2.9521 -0.7055 H 0 0 0 0 0 0 4.6866 4.2800 0.2466 H 0 0 0 0 0 0 5.2504 2.8311 1.0694 H 0 0 0 0 0 0 -0.0962 3.5905 0.7658 H 0 0 0 0 0 0 -1.9155 5.2071 1.1399 H 0 0 0 0 0 0 -3.2837 6.0193 -0.7752 H 0 0 0 0 0 0 -2.8217 5.1817 -3.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00868390 > 47.077 > 5.27815e-05 > 1 > ZINC00868390-614 $$$$ ZINC00868715 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.8751 8.8466 0.1284 C 0 0 0 0 0 0 8.7430 7.8434 0.0516 C 0 0 0 0 0 0 8.9744 6.5563 -0.4693 C 0 0 0 0 0 0 7.9284 5.6140 -0.5476 C 0 0 0 0 0 0 6.6352 5.9623 -0.0753 C 0 0 0 0 0 0 6.3973 7.2657 0.4258 C 0 0 0 0 0 0 7.4534 8.1970 0.4909 C 0 0 0 0 0 0 5.0184 7.6748 0.9159 C 0 0 0 0 0 0 5.5409 5.0656 -0.1583 N 0 0 0 0 0 0 5.3912 3.9177 0.5206 C 0 0 0 0 0 0 6.2690 3.4111 1.2152 O 0 0 0 0 0 0 4.0465 3.2084 0.3768 C 0 0 0 0 0 0 2.6688 4.2947 -0.1328 S 0 0 0 0 0 0 1.3772 3.1037 -0.1380 C 0 0 0 0 0 0 0.1086 3.4456 -0.3648 N 0 0 0 0 0 0 -0.2394 4.3767 -0.5457 H 0 0 0 0 0 0 -0.6758 2.3446 -0.3166 N 0 0 0 0 0 0 0.2198 1.3893 -0.0541 C 0 0 0 0 0 0 1.5199 1.8001 0.0669 N 0 0 0 0 0 0 -0.1656 -0.0421 0.0982 C 0 0 0 0 0 0 0.8396 -0.9930 0.4072 C 0 0 0 0 0 0 0.5456 -2.3609 0.5644 C 0 0 0 0 0 0 -0.7750 -2.8141 0.4142 C 0 0 0 0 0 0 -1.7928 -1.8952 0.1081 C 0 0 0 0 0 0 -1.5003 -0.5259 -0.0491 C 0 0 0 0 0 0 -2.5484 0.2994 -0.3456 O 0 0 0 0 0 0 8.2250 4.2528 -1.1549 C 0 0 0 0 0 0 9.9333 9.4196 -0.7971 H 0 0 0 0 0 0 9.7251 9.5413 0.9553 H 0 0 0 0 0 0 10.8301 8.3435 0.2827 H 0 0 0 0 0 0 9.9623 6.2910 -0.8170 H 0 0 0 0 0 0 7.2766 9.1879 0.8831 H 0 0 0 0 0 0 4.6793 6.9976 1.7005 H 0 0 0 0 0 0 5.0242 8.6845 1.3268 H 0 0 0 0 0 0 4.2989 7.6480 0.0977 H 0 0 0 0 0 0 4.7003 5.4137 -0.5928 H 0 0 0 0 0 0 3.7989 2.7432 1.3318 H 0 0 0 0 0 0 4.1625 2.4035 -0.3494 H 0 0 0 0 0 0 1.8636 -0.6712 0.5286 H 0 0 0 0 0 0 1.3349 -3.0605 0.8003 H 0 0 0 0 0 0 -1.0091 -3.8621 0.5331 H 0 0 0 0 0 0 -2.8098 -2.2415 -0.0077 H 0 0 0 0 0 0 -2.2523 1.2028 -0.4213 H 0 0 0 0 0 0 7.3995 3.9101 -1.7780 H 0 0 0 0 0 0 9.1170 4.2865 -1.7801 H 0 0 0 0 0 0 8.3939 3.5188 -0.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00868715 > 2.22446 > 0.000113001 > 1 > ZINC00868715-615 $$$$ ZINC00868824 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.1058 -3.8297 0.8976 C 0 0 0 0 0 0 -6.6653 -3.8301 0.4874 C 0 0 0 0 0 0 -5.8137 -4.9506 0.2558 C 0 0 0 0 0 0 -4.6267 -4.3702 -0.0826 C 0 0 0 0 0 0 -4.7931 -3.0048 -0.0633 N 0 0 0 0 0 0 -4.1107 -2.3108 -0.3313 H 0 0 0 0 0 0 -6.0485 -2.6678 0.2948 N 0 0 0 0 0 0 -3.3826 -5.1008 -0.4142 C 0 0 0 0 0 0 -3.4146 -6.2823 -0.7561 O 0 0 0 0 0 0 -2.2452 -4.4077 -0.2512 N 0 0 0 0 0 0 -1.0022 -4.8871 -0.5179 N 0 0 0 0 0 0 0.0352 -4.1711 -0.2452 C 0 0 0 0 0 0 0.0320 -2.8730 0.4562 C 0 0 0 0 0 0 -0.6642 -2.6889 1.6730 C 0 0 0 0 0 0 -0.6473 -1.4389 2.3216 C 0 0 0 0 0 0 0.0851 -0.3622 1.7737 C 0 0 0 0 0 0 0.7788 -0.5449 0.5604 C 0 0 0 0 0 0 0.7615 -1.7954 -0.0886 C 0 0 0 0 0 0 0.0956 0.8737 2.3724 O 0 0 0 0 0 0 0.6738 1.0473 3.5901 C 0 0 0 0 0 0 1.2520 0.1483 4.2018 O 0 0 0 0 0 0 0.5385 2.4534 4.0771 C 0 0 0 0 0 0 0.4846 3.5066 3.1286 C 0 0 0 0 0 0 0.3759 4.8490 3.5387 C 0 0 0 0 0 0 0.3172 5.1606 4.9075 C 0 0 0 0 0 0 0.3620 4.1271 5.8601 C 0 0 0 0 0 0 0.4691 2.7795 5.4602 C 0 0 0 0 0 0 0.4610 1.4668 6.8464 Br 0 0 0 0 0 0 -8.2419 -3.3054 1.8433 H 0 0 0 0 0 0 -8.7237 -3.3342 0.1489 H 0 0 0 0 0 0 -8.4815 -4.8451 1.0214 H 0 0 0 0 0 0 -6.0274 -6.0075 0.3263 H 0 0 0 0 0 0 -2.2818 -3.4740 0.1222 H 0 0 0 0 0 0 1.0055 -4.5493 -0.5700 H 0 0 0 0 0 0 -1.2007 -3.5113 2.1264 H 0 0 0 0 0 0 -1.1826 -1.3122 3.2523 H 0 0 0 0 0 0 1.3335 0.2757 0.1285 H 0 0 0 0 0 0 1.3063 -1.9197 -1.0141 H 0 0 0 0 0 0 0.5398 3.2971 2.0698 H 0 0 0 0 0 0 0.3409 5.6400 2.8025 H 0 0 0 0 0 0 0.2337 6.1892 5.2280 H 0 0 0 0 0 0 0.3065 4.3653 6.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00868824 > 42.9083 > 6.44244e-05 > 1 > ZINC00868824-616 $$$$ ZINC00868824 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.1990 -3.8934 0.7005 C 0 0 0 0 0 0 -6.7203 -3.9335 0.5176 C 0 0 0 0 0 0 -5.9058 -4.8927 -0.0143 C 0 0 0 0 0 0 -4.5933 -4.3463 0.0918 C 0 0 0 0 0 0 -4.5950 -3.1363 0.6503 N 0 0 0 0 0 0 -6.2086 -2.0367 1.3355 H 0 0 0 0 0 0 -5.8980 -2.8981 0.9036 N 0 0 0 0 0 0 -3.3914 -5.1119 -0.3886 C 0 0 0 0 0 0 -3.4791 -6.2445 -0.8665 O 0 0 0 0 0 0 -2.2510 -4.4301 -0.2350 N 0 0 0 0 0 0 -1.0066 -4.8811 -0.5427 N 0 0 0 0 0 0 0.0231 -4.1460 -0.2922 C 0 0 0 0 0 0 0.0259 -2.8502 0.4167 C 0 0 0 0 0 0 -0.6929 -2.6495 1.6182 C 0 0 0 0 0 0 -0.6627 -1.4007 2.2683 C 0 0 0 0 0 0 0.1069 -0.3404 1.7395 C 0 0 0 0 0 0 0.8267 -0.5400 0.5443 C 0 0 0 0 0 0 0.7946 -1.7890 -0.1068 C 0 0 0 0 0 0 0.1320 0.8972 2.3351 O 0 0 0 0 0 0 0.6384 1.0582 3.5858 C 0 0 0 0 0 0 1.1406 0.1442 4.2410 O 0 0 0 0 0 0 0.5303 2.4735 4.0521 C 0 0 0 0 0 0 0.5892 3.5182 3.0946 C 0 0 0 0 0 0 0.5113 4.8682 3.4862 C 0 0 0 0 0 0 0.3709 5.1961 4.8453 C 0 0 0 0 0 0 0.3033 4.1714 5.8061 C 0 0 0 0 0 0 0.3785 2.8164 5.4244 C 0 0 0 0 0 0 0.2146 1.5194 6.8157 Br 0 0 0 0 0 0 -8.4583 -3.7919 1.7545 H 0 0 0 0 0 0 -8.6359 -3.0552 0.1575 H 0 0 0 0 0 0 -8.6605 -4.8089 0.3296 H 0 0 0 0 0 0 -6.1848 -5.8529 -0.4243 H 0 0 0 0 0 0 -2.3345 -3.5031 0.1608 H 0 0 0 0 0 0 0.9891 -4.5059 -0.6482 H 0 0 0 0 0 0 -1.2649 -3.4554 2.0568 H 0 0 0 0 0 0 -1.2223 -1.2630 3.1826 H 0 0 0 0 0 0 1.4094 0.2675 0.1254 H 0 0 0 0 0 0 1.3564 -1.9245 -1.0202 H 0 0 0 0 0 0 0.7090 3.2949 2.0439 H 0 0 0 0 0 0 0.5630 5.6521 2.7436 H 0 0 0 0 0 0 0.3111 6.2306 5.1517 H 0 0 0 0 0 0 0.1851 4.4224 6.8501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00868824 > 54.3808 > 7.86325e-05 > 1 > ZINC00868824-617 $$$$ ZINC00868825 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9306 -12.0222 -0.6525 C 0 0 0 0 0 0 2.5398 -10.6296 -0.2636 C 0 0 0 0 0 0 3.1226 -9.3983 -0.6863 C 0 0 0 0 0 0 2.3758 -8.4635 -0.0313 C 0 0 0 0 0 0 1.4381 -9.1184 0.7326 N 0 0 0 0 0 0 0.7877 -8.6972 1.3797 H 0 0 0 0 0 0 1.5317 -10.4554 0.5859 N 0 0 0 0 0 0 2.5643 -6.9986 -0.1303 C 0 0 0 0 0 0 3.6375 -6.5248 -0.5030 O 0 0 0 0 0 0 1.4833 -6.2512 0.1460 N 0 0 0 0 0 0 1.4747 -4.8956 0.1346 N 0 0 0 0 0 0 0.3535 -4.3052 0.3502 C 0 0 0 0 0 0 0.2329 -2.8385 0.3639 C 0 0 0 0 0 0 -1.0321 -2.2511 0.5817 C 0 0 0 0 0 0 -1.1754 -0.8499 0.6021 C 0 0 0 0 0 0 -0.0507 -0.0139 0.4180 C 0 0 0 0 0 0 1.2103 -0.5983 0.1854 C 0 0 0 0 0 0 1.3534 -1.9994 0.1622 C 0 0 0 0 0 0 -0.1599 1.3560 0.4103 O 0 0 0 0 0 0 -0.6226 2.0288 1.4971 C 0 0 0 0 0 0 -0.9349 1.4834 2.5564 O 0 0 0 0 0 0 -0.6860 3.5013 1.2538 C 0 0 0 0 0 0 0.2572 4.0929 0.3754 C 0 0 0 0 0 0 0.2506 5.4790 0.1290 C 0 0 0 0 0 0 -0.7034 6.2973 0.7572 C 0 0 0 0 0 0 -1.6502 5.7245 1.6249 C 0 0 0 0 0 0 -1.6534 4.3375 1.8771 C 0 0 0 0 0 0 -3.0260 3.6730 3.0258 Br 0 0 0 0 0 0 2.0989 -12.5425 -1.1273 H 0 0 0 0 0 0 3.7654 -12.0172 -1.3530 H 0 0 0 0 0 0 3.2315 -12.6004 0.2210 H 0 0 0 0 0 0 3.9492 -9.2200 -1.3589 H 0 0 0 0 0 0 0.6054 -6.7024 0.3395 H 0 0 0 0 0 0 -0.5504 -4.8898 0.5295 H 0 0 0 0 0 0 -1.9046 -2.8696 0.7356 H 0 0 0 0 0 0 -2.1510 -0.4164 0.7701 H 0 0 0 0 0 0 2.0754 0.0291 0.0274 H 0 0 0 0 0 0 2.3322 -2.4251 -0.0118 H 0 0 0 0 0 0 1.0095 3.4884 -0.1113 H 0 0 0 0 0 0 0.9803 5.9143 -0.5395 H 0 0 0 0 0 0 -0.7128 7.3619 0.5720 H 0 0 0 0 0 0 -2.3904 6.3517 2.1002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00868825 > 37.9796 > 0.000106525 > 1 > ZINC00868825-618 $$$$ ZINC00868825 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.1088 -12.0480 -0.3865 C 0 0 0 0 0 0 2.6133 -10.6486 -0.2530 C 0 0 0 0 0 0 3.2227 -9.4513 -0.5012 C 0 0 0 0 0 0 2.2347 -8.4740 -0.1821 C 0 0 0 0 0 0 1.0957 -9.0268 0.2329 N 0 0 0 0 0 0 0.6419 -11.0339 0.4502 H 0 0 0 0 0 0 1.3415 -10.3519 0.1847 N 0 0 0 0 0 0 2.5215 -7.0045 -0.3240 C 0 0 0 0 0 0 3.6089 -6.5823 -0.7229 O 0 0 0 0 0 0 1.4833 -6.2351 0.0246 N 0 0 0 0 0 0 1.4680 -4.8794 -0.0040 N 0 0 0 0 0 0 0.3809 -4.2987 0.3596 C 0 0 0 0 0 0 0.2430 -2.8337 0.3733 C 0 0 0 0 0 0 -0.9887 -2.2592 0.7548 C 0 0 0 0 0 0 -1.1482 -0.8597 0.7770 C 0 0 0 0 0 0 -0.0713 -0.0123 0.4302 C 0 0 0 0 0 0 1.1548 -0.5842 0.0359 C 0 0 0 0 0 0 1.3136 -1.9837 0.0109 C 0 0 0 0 0 0 -0.1998 1.3560 0.4177 O 0 0 0 0 0 0 -0.5289 2.0415 1.5443 C 0 0 0 0 0 0 -0.6971 1.5111 2.6432 O 0 0 0 0 0 0 -0.6405 3.5092 1.2888 C 0 0 0 0 0 0 0.1757 4.0953 0.2878 C 0 0 0 0 0 0 0.1212 5.4769 0.0230 C 0 0 0 0 0 0 -0.7542 6.2963 0.7555 C 0 0 0 0 0 0 -1.5754 5.7288 1.7461 C 0 0 0 0 0 0 -1.5299 4.3462 2.0180 C 0 0 0 0 0 0 -2.7363 3.6882 3.3434 Br 0 0 0 0 0 0 2.4990 -12.6112 -1.0931 H 0 0 0 0 0 0 4.1376 -12.0622 -0.7473 H 0 0 0 0 0 0 3.0845 -12.5628 0.5741 H 0 0 0 0 0 0 4.2273 -9.2752 -0.8585 H 0 0 0 0 0 0 0.6522 -6.7207 0.3336 H 0 0 0 0 0 0 -0.4802 -4.8927 0.6714 H 0 0 0 0 0 0 -1.8222 -2.8875 1.0339 H 0 0 0 0 0 0 -2.0982 -0.4367 1.0709 H 0 0 0 0 0 0 1.9814 0.0513 -0.2463 H 0 0 0 0 0 0 2.2653 -2.4005 -0.2888 H 0 0 0 0 0 0 0.8666 3.4900 -0.2819 H 0 0 0 0 0 0 0.7543 5.9079 -0.7400 H 0 0 0 0 0 0 -0.7998 7.3574 0.5568 H 0 0 0 0 0 0 -2.2560 6.3565 2.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00868825 > 49.3412 > 0.000103766 > 1 > ZINC00868825-619 $$$$ ZINC00870380 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.3601 1.7236 11.9241 C 0 0 0 0 0 0 4.3777 2.4355 10.6955 O 0 0 0 0 0 0 3.6447 1.9340 9.6428 C 0 0 0 0 0 0 3.6814 2.6608 8.4373 C 0 0 0 0 0 0 2.9634 2.2241 7.3082 C 0 0 0 0 0 0 2.1934 1.0467 7.3685 C 0 0 0 0 0 0 2.1502 0.3112 8.5723 C 0 0 0 0 0 0 2.8694 0.7499 9.7011 C 0 0 0 0 0 0 1.5183 0.6542 6.2745 N 0 0 0 0 0 0 0.6700 -0.5197 6.1180 C 0 0 0 0 0 0 0.0770 -0.6373 4.7508 C 0 0 0 0 0 0 -0.7368 -1.5944 4.3018 N 0 0 0 0 0 0 -1.0097 -1.2690 2.9921 N 0 0 0 0 0 0 -0.3384 -0.1405 2.7534 C 0 0 0 0 0 0 0.3660 0.3118 3.8192 O 0 0 0 0 0 0 -0.2567 0.8072 1.2766 S 0 0 0 0 0 0 -1.3160 -0.2503 0.2312 C 0 0 0 0 0 0 -1.5036 0.2441 -1.2030 C 0 0 0 0 0 0 -2.1063 -0.4694 -1.9998 O 0 0 0 0 0 0 -0.9789 1.4462 -1.5009 N 0 0 0 0 0 0 -0.9819 2.1685 -2.7249 C 0 0 0 0 0 0 -0.0877 3.2559 -2.8316 C 0 0 0 0 0 0 -0.0394 4.0300 -4.0072 C 0 0 0 0 0 0 -0.8905 3.7279 -5.0858 C 0 0 0 0 0 0 -1.7922 2.6529 -4.9863 C 0 0 0 0 0 0 -1.8426 1.8769 -3.8118 C 0 0 0 0 0 0 -0.8311 4.6772 -6.5242 Cl 0 0 0 0 0 0 3.3521 1.6656 12.3369 H 0 0 0 0 0 0 4.7623 0.7164 11.8070 H 0 0 0 0 0 0 4.9838 2.2446 12.6504 H 0 0 0 0 0 0 4.2690 3.5652 8.3805 H 0 0 0 0 0 0 3.0134 2.8052 6.3993 H 0 0 0 0 0 0 1.5695 -0.5951 8.6507 H 0 0 0 0 0 0 2.8088 0.1580 10.6009 H 0 0 0 0 0 0 1.5846 1.2187 5.4366 H 0 0 0 0 0 0 -0.1433 -0.4848 6.8438 H 0 0 0 0 0 0 1.2493 -1.4214 6.3203 H 0 0 0 0 0 0 -2.3006 -0.3396 0.6917 H 0 0 0 0 0 0 -0.8915 -1.2543 0.1930 H 0 0 0 0 0 0 -0.4702 1.8639 -0.7349 H 0 0 0 0 0 0 0.5746 3.5045 -2.0152 H 0 0 0 0 0 0 0.6505 4.8574 -4.0842 H 0 0 0 0 0 0 -2.4493 2.4234 -5.8122 H 0 0 0 0 0 0 -2.5560 1.0678 -3.7697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00870380 > -23.463 > 6.04992e-05 > 1 > ZINC00870380-620 $$$$ ZINC00870382 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9063 0.5386 0.3912 C 0 0 0 0 0 0 -1.6926 -0.3603 0.5588 C 0 0 0 0 0 0 -1.8563 -1.6345 1.1396 C 0 0 0 0 0 0 -0.7508 -2.4880 1.3001 C 0 0 0 0 0 0 0.5271 -2.0672 0.8913 C 0 0 0 0 0 0 0.7112 -0.7938 0.3139 C 0 0 0 0 0 0 -0.4102 0.0577 0.1244 C 0 0 0 0 0 0 -0.2798 1.3582 -0.4234 N 0 0 0 0 0 0 0.0696 1.6666 -1.6822 C 0 0 0 0 0 0 0.4704 0.8461 -2.5038 O 0 0 0 0 0 0 -0.0208 3.1384 -2.0775 C 0 0 0 0 0 0 -1.1609 4.1231 -1.0484 S 0 0 0 0 0 0 -0.9636 5.6656 -1.8644 C 0 0 0 0 0 0 -0.1401 5.9875 -2.8644 N 0 0 0 0 0 0 -0.3773 7.3177 -3.1266 N 0 0 0 0 0 0 -1.3263 7.6929 -2.2613 C 0 0 0 0 0 0 -1.7352 6.6959 -1.4380 O 0 0 0 0 0 0 -1.9430 9.0484 -2.1290 C 0 0 0 0 0 0 -1.3919 10.0109 -3.0704 N 0 0 0 0 0 0 -1.7147 11.3065 -3.2221 C 0 0 0 0 0 0 -2.6982 11.9259 -2.4217 C 0 0 0 0 0 0 -3.0133 13.2863 -2.6061 C 0 0 0 0 0 0 -2.3476 14.0496 -3.5966 C 0 0 0 0 0 0 -1.3678 13.4224 -4.3901 C 0 0 0 0 0 0 -1.0516 12.0630 -4.2072 C 0 0 0 0 0 0 -2.5918 15.3821 -3.8451 O 0 0 0 0 0 0 -3.5755 16.0411 -3.0614 C 0 0 0 0 0 0 2.1190 -0.3718 -0.0729 C 0 0 0 0 0 0 -3.0344 0.8108 -0.6571 H 0 0 0 0 0 0 -3.8192 0.0421 0.7204 H 0 0 0 0 0 0 -2.7898 1.4513 0.9756 H 0 0 0 0 0 0 -2.8319 -1.9674 1.4625 H 0 0 0 0 0 0 -0.8816 -3.4652 1.7419 H 0 0 0 0 0 0 1.3703 -2.7283 1.0287 H 0 0 0 0 0 0 -0.6969 2.1139 0.0984 H 0 0 0 0 0 0 0.9797 3.5688 -2.0261 H 0 0 0 0 0 0 -0.3400 3.1966 -3.1190 H 0 0 0 0 0 0 -3.0183 8.9570 -2.2858 H 0 0 0 0 0 0 -1.7869 9.4023 -1.1094 H 0 0 0 0 0 0 -0.6796 9.6113 -3.6727 H 0 0 0 0 0 0 -3.2237 11.3728 -1.6586 H 0 0 0 0 0 0 -3.7710 13.7206 -1.9732 H 0 0 0 0 0 0 -0.8530 13.9931 -5.1487 H 0 0 0 0 0 0 -0.2952 11.6118 -4.8325 H 0 0 0 0 0 0 -4.5585 15.5863 -3.1905 H 0 0 0 0 0 0 -3.3105 16.0374 -2.0033 H 0 0 0 0 0 0 -3.6500 17.0813 -3.3783 H 0 0 0 0 0 0 2.2932 0.6793 0.1554 H 0 0 0 0 0 0 2.8665 -0.9535 0.4664 H 0 0 0 0 0 0 2.2780 -0.5269 -1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00870382 > -23.279 > 7.87403e-05 > 1 > ZINC00870382-621 $$$$ ZINC00870436 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1060 4.8449 0.4408 C 0 0 0 0 0 0 -0.1828 3.6509 0.3125 C 0 0 0 0 0 0 -0.7060 2.3440 0.3439 C 0 0 0 0 0 0 0.1530 1.2360 0.2217 C 0 0 0 0 0 0 1.5443 1.4226 0.0654 C 0 0 0 0 0 0 2.0708 2.7360 0.0314 C 0 0 0 0 0 0 1.2039 3.8424 0.1545 C 0 0 0 0 0 0 3.5617 2.9782 -0.1366 C 0 0 0 0 0 0 2.3767 0.3720 -0.0524 N 0 0 0 0 0 0 2.0488 -1.0465 -0.0425 C 0 0 0 0 0 0 3.2490 -1.9237 -0.1993 C 0 0 0 0 0 0 3.2789 -3.2573 -0.2293 N 0 0 0 0 0 0 4.6032 -3.5982 -0.3897 N 0 0 0 0 0 0 5.2689 -2.4429 -0.4437 C 0 0 0 0 0 0 4.4762 -1.3496 -0.3307 O 0 0 0 0 0 0 6.9926 -2.1670 -0.6401 S 0 0 0 0 0 0 7.5288 -3.9113 -0.6988 C 0 0 0 0 0 0 9.0345 -4.1166 -0.8634 C 0 0 0 0 0 0 9.4868 -5.2558 -0.7932 O 0 0 0 0 0 0 9.7753 -3.0132 -1.0700 N 0 0 0 0 0 0 11.1775 -2.8733 -1.2552 C 0 0 0 0 0 0 11.7153 -1.5735 -1.1342 C 0 0 0 0 0 0 13.0938 -1.3496 -1.3167 C 0 0 0 0 0 0 13.9473 -2.4235 -1.6289 C 0 0 0 0 0 0 13.4203 -3.7209 -1.7617 C 0 0 0 0 0 0 12.0420 -3.9478 -1.5796 C 0 0 0 0 0 0 15.6346 -2.1477 -1.8531 Cl 0 0 0 0 0 0 -1.4153 5.1888 -0.5464 H 0 0 0 0 0 0 -1.9994 4.5890 1.0112 H 0 0 0 0 0 0 -0.6068 5.6689 0.9515 H 0 0 0 0 0 0 -1.7678 2.1836 0.4612 H 0 0 0 0 0 0 -0.2770 0.2466 0.2501 H 0 0 0 0 0 0 1.6035 4.8457 0.1273 H 0 0 0 0 0 0 3.9107 2.5533 -1.0780 H 0 0 0 0 0 0 3.7952 4.0429 -0.1420 H 0 0 0 0 0 0 4.1149 2.5175 0.6821 H 0 0 0 0 0 0 3.3638 0.5615 -0.1618 H 0 0 0 0 0 0 1.5543 -1.3029 0.8951 H 0 0 0 0 0 0 1.3515 -1.2683 -0.8513 H 0 0 0 0 0 0 7.2143 -4.4126 0.2175 H 0 0 0 0 0 0 7.0246 -4.4147 -1.5246 H 0 0 0 0 0 0 9.2390 -2.1578 -1.0412 H 0 0 0 0 0 0 11.0773 -0.7353 -0.8947 H 0 0 0 0 0 0 13.4996 -0.3537 -1.2178 H 0 0 0 0 0 0 14.0742 -4.5450 -2.0061 H 0 0 0 0 0 0 11.6743 -4.9554 -1.7013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00870436 > -28.742 > 3.93416e-05 > 1 > ZINC00870436-622 $$$$ ZINC00870646 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.4847 -8.4906 3.5098 C 0 0 0 0 0 0 0.0863 -7.1031 3.3138 C 0 0 0 0 0 0 -0.4073 -6.3795 2.3857 N 0 0 0 0 0 0 0.1940 -5.0837 2.2039 N 0 0 0 0 0 0 -0.3208 -4.3916 1.2357 C 0 0 0 0 0 0 -1.3667 -4.9132 0.4655 N 0 0 0 0 0 0 -2.2430 -4.2803 -0.3260 C 0 0 0 0 0 0 -3.1514 -4.9001 -0.8693 O 0 0 0 0 0 0 -2.1268 -2.7792 -0.5513 C 0 0 0 0 0 0 -0.6622 -2.3912 -0.7613 C 0 0 2 0 0 0 -0.2392 -3.0280 -1.5404 H 0 0 0 0 0 0 0.2712 -2.7269 0.7595 S 0 0 0 0 0 0 -0.5344 -0.9537 -1.2844 C 0 0 0 0 0 0 -1.1913 -0.6211 -2.2675 O 0 0 0 0 0 0 0.3202 -0.1396 -0.6375 N 0 0 0 0 0 0 0.6471 1.2223 -0.8816 C 0 0 0 0 0 0 1.8010 1.7298 -0.2488 C 0 0 0 0 0 0 2.1873 3.0726 -0.4250 C 0 0 0 0 0 0 1.4169 3.9396 -1.2371 C 0 0 0 0 0 0 0.2600 3.4329 -1.8587 C 0 0 0 0 0 0 -0.1286 2.0910 -1.6849 C 0 0 0 0 0 0 1.7187 5.2641 -1.4644 O 0 0 0 0 0 0 2.8869 5.7993 -0.8603 C 0 0 0 0 0 0 1.1682 -6.7369 4.2687 C 0 0 0 0 0 0 2.3377 -7.5255 4.3528 C 0 0 0 0 0 0 3.3576 -7.2003 5.2690 C 0 0 0 0 0 0 3.2156 -6.0833 6.1140 C 0 0 0 0 0 0 2.0533 -5.2924 6.0415 C 0 0 0 0 0 0 1.0350 -5.6203 5.1248 C 0 0 0 0 0 0 0.0526 -9.2069 2.8889 H 0 0 0 0 0 0 -0.4008 -8.7989 4.5521 H 0 0 0 0 0 0 -1.5392 -8.5148 3.2333 H 0 0 0 0 0 0 -1.5567 -5.8901 0.6322 H 0 0 0 0 0 0 -2.5579 -2.2502 0.2991 H 0 0 0 0 0 0 -2.7298 -2.5174 -1.4228 H 0 0 0 0 0 0 0.8231 -0.5822 0.1168 H 0 0 0 0 0 0 2.4082 1.0920 0.3766 H 0 0 0 0 0 0 3.0802 3.4136 0.0754 H 0 0 0 0 0 0 -0.3399 4.0844 -2.4770 H 0 0 0 0 0 0 -1.0309 1.7588 -2.1752 H 0 0 0 0 0 0 3.7844 5.2793 -1.1979 H 0 0 0 0 0 0 2.9887 6.8476 -1.1410 H 0 0 0 0 0 0 2.8293 5.7539 0.2280 H 0 0 0 0 0 0 2.4583 -8.3831 3.7067 H 0 0 0 0 0 0 4.2498 -7.8074 5.3223 H 0 0 0 0 0 0 3.9978 -5.8323 6.8160 H 0 0 0 0 0 0 1.9417 -4.4334 6.6872 H 0 0 0 0 0 0 0.1455 -5.0089 5.0692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00870646 > 10_S_12_13_9_11 > -27.8651 > 0.000100375 > 1 > 10_S_12_13_9_11 > 10_S_12_13_9_11 > ZINC00870646-623 $$$$ ZINC00870714 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.4521 2.6815 1.1287 C 0 0 0 0 0 0 -6.3150 2.1603 -0.2928 C 0 0 0 0 0 0 -7.4619 2.0964 -1.1125 C 0 0 0 0 0 0 -7.3691 1.6169 -2.4317 C 0 0 0 0 0 0 -6.1255 1.2024 -2.9401 C 0 0 0 0 0 0 -4.9762 1.2634 -2.1302 C 0 0 0 0 0 0 -5.0607 1.7333 -0.7969 C 0 0 0 0 0 0 -3.9303 1.8389 0.0593 N 0 0 0 0 0 0 -2.7495 1.1960 0.0151 C 0 0 0 0 0 0 -2.4124 0.4192 -0.8754 O 0 0 0 0 0 0 -1.7956 1.5204 1.1035 C 0 0 0 0 0 0 -0.4192 1.5030 1.1550 C 0 0 0 0 0 0 0.0702 1.8480 2.4650 C 0 0 0 0 0 0 -0.9118 2.1384 3.3878 C 0 0 0 0 0 0 -2.4867 1.9446 2.6490 S 0 0 0 0 0 0 -0.7127 2.4927 4.6893 N 0 0 0 0 0 0 -1.5848 3.0170 5.5692 C 0 0 0 0 0 0 -2.7561 3.2922 5.3178 O 0 0 0 0 0 0 -1.0028 3.2655 6.9299 C 0 0 0 0 0 0 0.2468 3.9187 7.0569 C 0 0 0 0 0 0 0.7952 4.1727 8.3295 C 0 0 0 0 0 0 0.0966 3.7808 9.4865 C 0 0 0 0 0 0 -1.1501 3.1373 9.3689 C 0 0 0 0 0 0 -1.7025 2.8806 8.0989 C 0 0 0 0 0 0 -2.8928 2.2385 8.0239 F 0 0 0 0 0 0 1.4753 1.8715 2.7143 C 0 0 0 0 0 0 2.6077 1.9028 2.9482 N 0 0 0 0 0 0 0.4405 1.1500 -0.0370 C 0 0 0 0 0 0 -5.8701 3.5940 1.2601 H 0 0 0 0 0 0 -7.4903 2.9110 1.3700 H 0 0 0 0 0 0 -6.1032 1.9369 1.8452 H 0 0 0 0 0 0 -8.4224 2.4146 -0.7339 H 0 0 0 0 0 0 -8.2510 1.5696 -3.0542 H 0 0 0 0 0 0 -6.0490 0.8385 -3.9543 H 0 0 0 0 0 0 -4.0361 0.9504 -2.5585 H 0 0 0 0 0 0 -4.0656 2.4174 0.8720 H 0 0 0 0 0 0 0.2166 2.3587 5.0577 H 0 0 0 0 0 0 0.7864 4.2462 6.1796 H 0 0 0 0 0 0 1.7483 4.6752 8.4192 H 0 0 0 0 0 0 0.5130 3.9761 10.4643 H 0 0 0 0 0 0 -1.6901 2.8346 10.2540 H 0 0 0 0 0 0 0.5449 0.0691 -0.1361 H 0 0 0 0 0 0 1.4423 1.5756 0.0172 H 0 0 0 0 0 0 0.0057 1.5168 -0.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00870714 > 24.1961 > 4.90748e-05 > 1 > ZINC00870714-624 $$$$ ZINC00871288 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.3173 3.0823 -0.3279 C 0 0 0 0 0 0 -10.4717 4.3368 -0.1875 C 0 0 0 0 0 0 -11.1293 5.5808 -0.1012 C 0 0 0 0 0 0 -10.3918 6.7671 0.0440 C 0 0 0 0 0 0 -8.9892 6.7197 0.1047 C 0 0 0 0 0 0 -8.3089 5.4833 0.0064 C 0 0 0 0 0 0 -9.0532 4.2822 -0.1388 C 0 0 0 0 0 0 -8.3172 2.9482 -0.2406 C 0 0 0 0 0 0 -6.8929 5.3872 0.1020 N 0 0 0 0 0 0 -5.9462 6.2985 -0.1850 C 0 0 0 0 0 0 -6.1754 7.4579 -0.5224 O 0 0 0 0 0 0 -4.5436 5.8490 -0.0132 C 0 0 0 0 0 0 -3.3909 6.5334 0.3026 C 0 0 0 0 0 0 -2.2385 5.6692 0.2985 C 0 0 0 0 0 0 -2.5098 4.3508 -0.0004 C 0 0 0 0 0 0 -4.2198 4.1624 -0.3227 S 0 0 0 0 0 0 -1.5999 3.3376 -0.0630 N 0 0 0 0 0 0 -1.7950 2.0171 -0.2096 C 0 0 0 0 0 0 -2.8921 1.4676 -0.2947 O 0 0 0 0 0 0 -0.5516 1.2232 -0.2473 C 0 0 0 0 0 0 -0.3587 -0.1248 -0.3787 C 0 0 0 0 0 0 1.0477 -0.3411 -0.3505 C 0 0 0 0 0 0 1.6149 0.8928 -0.2034 C 0 0 0 0 0 0 0.6556 1.8574 -0.1387 O 0 0 0 0 0 0 -0.9494 6.2082 0.5905 C 0 0 0 0 0 0 0.1041 6.6240 0.8257 N 0 0 0 0 0 0 -3.3730 8.0149 0.6018 C 0 0 0 0 0 0 -11.1519 2.6178 -1.3003 H 0 0 0 0 0 0 -11.0714 2.3628 0.4534 H 0 0 0 0 0 0 -12.3810 3.3068 -0.2444 H 0 0 0 0 0 0 -12.2078 5.6342 -0.1414 H 0 0 0 0 0 0 -10.9012 7.7168 0.1161 H 0 0 0 0 0 0 -8.4538 7.6476 0.2378 H 0 0 0 0 0 0 -7.9296 2.6587 0.7362 H 0 0 0 0 0 0 -8.9443 2.1366 -0.6038 H 0 0 0 0 0 0 -7.4813 3.0202 -0.9371 H 0 0 0 0 0 0 -6.5434 4.4709 0.3285 H 0 0 0 0 0 0 -0.6236 3.5836 0.0236 H 0 0 0 0 0 0 -1.1459 -0.8582 -0.4823 H 0 0 0 0 0 0 1.5768 -1.2803 -0.4281 H 0 0 0 0 0 0 2.6342 1.2459 -0.1305 H 0 0 0 0 0 0 -3.3030 8.5976 -0.3172 H 0 0 0 0 0 0 -4.2814 8.3324 1.1148 H 0 0 0 0 0 0 -2.5440 8.3097 1.2449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 26 3 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00871288 > 17.533 > 6.33147e-05 > 1 > ZINC00871288-625 $$$$ ZINC00871671 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1480 -0.5171 -0.4099 C 0 0 0 0 0 0 -2.4070 0.9592 -0.1591 C 0 0 0 0 0 0 -3.7394 1.4203 -0.0912 C 0 0 0 0 0 0 -4.0131 2.7807 0.1388 C 0 0 0 0 0 0 -2.9548 3.6895 0.3080 C 0 0 0 0 0 0 -1.6229 3.2395 0.2430 C 0 0 0 0 0 0 -1.3358 1.8744 -0.0029 C 0 0 0 0 0 0 -0.0070 1.3711 -0.0503 N 0 0 0 0 0 0 1.1318 2.0181 -0.3497 C 0 0 0 0 0 0 1.1925 3.1963 -0.6988 O 0 0 0 0 0 0 2.4220 1.1767 -0.2931 C 0 0 1 0 0 0 2.2383 0.2352 0.2261 H 0 0 0 0 0 0 2.9532 0.9043 -1.7093 C 0 0 0 0 0 0 4.4616 0.8303 -1.5451 C 0 0 2 0 0 0 4.7430 -0.1921 -1.2862 H 0 0 0 0 0 0 4.7744 1.7543 -0.3675 C 0 0 0 0 0 0 3.5318 1.8479 0.3993 N 0 0 0 0 0 0 3.4164 2.4661 1.6445 C 0 0 0 0 0 0 2.4245 2.4435 2.3723 O 0 0 0 0 0 0 4.5664 3.0735 1.9655 O 0 0 0 0 0 0 4.6517 3.7943 3.1823 C 0 0 0 0 0 0 6.0117 4.4412 3.3591 C 0 0 0 0 0 0 6.6892 4.3408 4.5922 C 0 0 0 0 0 0 7.9464 4.9541 4.7609 C 0 0 0 0 0 0 8.5278 5.6738 3.6988 C 0 0 0 0 0 0 7.8511 5.7821 2.4684 C 0 0 0 0 0 0 6.5941 5.1689 2.2997 C 0 0 0 0 0 0 5.1193 1.2180 -2.7308 O 0 0 0 0 0 0 -5.8141 3.3860 0.2290 Br 0 0 0 0 0 0 -1.6455 -0.9677 0.4463 H 0 0 0 0 0 0 -3.0782 -1.0616 -0.5754 H 0 0 0 0 0 0 -1.5246 -0.6508 -1.2947 H 0 0 0 0 0 0 -4.5650 0.7352 -0.2147 H 0 0 0 0 0 0 -3.1642 4.7326 0.4921 H 0 0 0 0 0 0 -0.8324 3.9598 0.3948 H 0 0 0 0 0 0 0.0912 0.3883 0.1376 H 0 0 0 0 0 0 2.5355 -0.0009 -2.1501 H 0 0 0 0 0 0 2.7039 1.7335 -2.3761 H 0 0 0 0 0 0 5.6024 1.3759 0.2343 H 0 0 0 0 0 0 5.0343 2.7570 -0.7127 H 0 0 0 0 0 0 3.8883 4.5736 3.2030 H 0 0 0 0 0 0 4.4537 3.1227 4.0190 H 0 0 0 0 0 0 6.2473 3.7928 5.4119 H 0 0 0 0 0 0 8.4643 4.8741 5.7058 H 0 0 0 0 0 0 9.4915 6.1452 3.8287 H 0 0 0 0 0 0 8.2945 6.3371 1.6541 H 0 0 0 0 0 0 6.0753 5.2557 1.3554 H 0 0 0 0 0 0 6.0538 1.2040 -2.5866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00871671 > 11_R_17_9_13_12 > 14_R_28_16_13_15 > -23.1271 > 8.06016e-05 > 1 > 11_R_17_9_13_12 > 14_R_28_16_13_15 > 11_R_17_9_13_12 > 14_R_28_16_13_15 > ZINC00871671-626 $$$$ ZINC00871672 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5713 10.8898 0.4058 C 0 0 0 0 0 0 -2.6449 11.5590 -0.4360 C 0 0 0 0 0 0 -3.6173 12.3580 0.2029 C 0 0 0 0 0 0 -4.6268 12.9891 -0.5458 C 0 0 0 0 0 0 -4.6679 12.8289 -1.9412 C 0 0 0 0 0 0 -3.7028 12.0344 -2.5877 C 0 0 0 0 0 0 -2.6899 11.3826 -1.8421 C 0 0 0 0 0 0 -1.6815 10.5908 -2.4571 N 0 0 0 0 0 0 -1.7114 9.9391 -3.6318 C 0 0 0 0 0 0 -2.7055 9.8619 -4.3523 O 0 0 0 0 0 0 -0.4118 9.2072 -4.0236 C 0 0 2 0 0 0 0.4411 9.8497 -3.7970 H 0 0 0 0 0 0 -0.3743 8.8049 -5.5068 C 0 0 0 0 0 0 -1.0120 7.4227 -5.5371 C 0 0 2 0 0 0 -2.0977 7.5210 -5.6026 H 0 0 0 0 0 0 -0.6166 6.7993 -4.1945 C 0 0 0 0 0 0 -0.3095 7.9289 -3.3150 N 0 0 0 0 0 0 0.0602 7.8366 -1.9792 C 0 0 0 0 0 0 0.3293 8.7940 -1.2520 O 0 0 0 0 0 0 0.0705 6.5589 -1.5857 O 0 0 0 0 0 0 0.4188 6.2481 -0.2478 C 0 0 0 0 0 0 0.3097 4.7623 0.0342 C 0 0 0 0 0 0 1.3412 4.0962 0.7282 C 0 0 0 0 0 0 1.2335 2.7188 1.0046 C 0 0 0 0 0 0 0.0919 2.0043 0.5923 C 0 0 0 0 0 0 -0.9432 2.6675 -0.0950 C 0 0 0 0 0 0 -0.8356 4.0446 -0.3713 C 0 0 0 0 0 0 -0.5229 6.6734 -6.6284 O 0 0 0 0 0 0 -5.9299 14.0631 0.3295 Br 0 0 0 0 0 0 -0.5765 11.1838 0.0699 H 0 0 0 0 0 0 -1.6601 11.1621 1.4577 H 0 0 0 0 0 0 -1.6564 9.8051 0.3344 H 0 0 0 0 0 0 -3.5982 12.4942 1.2741 H 0 0 0 0 0 0 -5.4393 13.3183 -2.5168 H 0 0 0 0 0 0 -3.7546 11.9430 -3.6625 H 0 0 0 0 0 0 -0.8556 10.4116 -1.8998 H 0 0 0 0 0 0 -0.8730 9.5129 -6.1708 H 0 0 0 0 0 0 0.6660 8.7430 -5.8293 H 0 0 0 0 0 0 0.2791 6.1828 -4.2921 H 0 0 0 0 0 0 -1.4162 6.1768 -3.7900 H 0 0 0 0 0 0 -0.2395 6.7818 0.4394 H 0 0 0 0 0 0 1.4374 6.5852 -0.0500 H 0 0 0 0 0 0 2.2193 4.6379 1.0492 H 0 0 0 0 0 0 2.0266 2.2099 1.5335 H 0 0 0 0 0 0 0.0096 0.9479 0.8043 H 0 0 0 0 0 0 -1.8200 2.1199 -0.4097 H 0 0 0 0 0 0 -1.6324 4.5503 -0.8977 H 0 0 0 0 0 0 -1.0221 5.8732 -6.6968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00871672 > 11_S_17_9_13_12 > 14_R_28_16_13_15 > -30.3169 > 0.000116956 > 1 > 11_S_17_9_13_12 > 14_R_28_16_13_15 > 11_S_17_9_13_12 > 14_R_28_16_13_15 > ZINC00871672-627 $$$$ ZINC00871673 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9695 1.4594 0.4619 C 0 0 0 0 0 0 6.0434 0.1150 1.1666 C 0 0 0 0 0 0 7.2452 -0.2581 1.8057 C 0 0 0 0 0 0 7.3467 -1.4937 2.4698 C 0 0 0 0 0 0 6.2467 -2.3677 2.4951 C 0 0 0 0 0 0 5.0440 -2.0050 1.8606 C 0 0 0 0 0 0 4.9260 -0.7569 1.2009 C 0 0 0 0 0 0 3.7381 -0.3611 0.5270 N 0 0 0 0 0 0 2.4709 -0.7565 0.7353 C 0 0 0 0 0 0 2.1231 -1.5036 1.6487 O 0 0 0 0 0 0 1.4181 -0.1579 -0.2195 C 0 0 1 0 0 0 1.8141 -0.1662 -1.2366 H 0 0 0 0 0 0 0.0782 -0.9105 -0.1819 C 0 0 0 0 0 0 -0.7113 -0.2167 0.9197 C 0 0 1 0 0 0 -0.4520 -0.6525 1.8868 H 0 0 0 0 0 0 -0.2438 1.2410 0.8530 C 0 0 0 0 0 0 1.0638 1.2018 0.1954 N 0 0 0 0 0 0 1.8816 2.2988 -0.0443 C 0 0 0 0 0 0 2.9748 2.2556 -0.6107 O 0 0 0 0 0 0 1.3215 3.4122 0.4395 O 0 0 0 0 0 0 2.0018 4.6475 0.3005 C 0 0 0 0 0 0 1.2512 5.7842 0.9663 C 0 0 0 0 0 0 1.0824 7.0116 0.2920 C 0 0 0 0 0 0 0.3987 8.0737 0.9160 C 0 0 0 0 0 0 -0.1139 7.9138 2.2181 C 0 0 0 0 0 0 0.0585 6.6921 2.8972 C 0 0 0 0 0 0 0.7421 5.6300 2.2733 C 0 0 0 0 0 0 -2.0981 -0.3345 0.6870 O 0 0 0 0 0 0 8.9732 -1.9828 3.3261 Br 0 0 0 0 0 0 5.2233 2.0955 0.9387 H 0 0 0 0 0 0 6.9251 1.9829 0.4978 H 0 0 0 0 0 0 5.7000 1.3326 -0.5870 H 0 0 0 0 0 0 8.1011 0.4003 1.7928 H 0 0 0 0 0 0 6.3265 -3.3190 2.9997 H 0 0 0 0 0 0 4.2224 -2.7052 1.8870 H 0 0 0 0 0 0 3.8371 0.3905 -0.1440 H 0 0 0 0 0 0 0.1775 -1.9844 -0.0157 H 0 0 0 0 0 0 -0.4261 -0.7809 -1.1406 H 0 0 0 0 0 0 -0.9191 1.8465 0.2454 H 0 0 0 0 0 0 -0.1845 1.6893 1.8460 H 0 0 0 0 0 0 2.9938 4.5760 0.7491 H 0 0 0 0 0 0 2.1391 4.8693 -0.7589 H 0 0 0 0 0 0 1.4743 7.1424 -0.7064 H 0 0 0 0 0 0 0.2677 9.0120 0.3962 H 0 0 0 0 0 0 -0.6384 8.7286 2.6965 H 0 0 0 0 0 0 -0.3329 6.5698 3.8969 H 0 0 0 0 0 0 0.8736 4.6945 2.7980 H 0 0 0 0 0 0 -2.5629 -0.0071 1.4427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00871673 > 11_R_17_9_13_12 > 14_S_28_16_13_15 > -30.3169 > 0.000109509 > 1 > 11_R_17_9_13_12 > 14_S_28_16_13_15 > 11_R_17_9_13_12 > 14_S_28_16_13_15 > ZINC00871673-628 $$$$ ZINC00871674 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4972 3.6146 -0.6189 C 0 0 0 0 0 0 1.1974 2.1629 -0.2839 C 0 0 0 0 0 0 -0.1460 1.7317 -0.2413 C 0 0 0 0 0 0 -0.4572 0.3945 0.0648 C 0 0 0 0 0 0 0.5743 -0.5204 0.3359 C 0 0 0 0 0 0 1.9168 -0.1002 0.2969 C 0 0 0 0 0 0 2.2422 1.2403 -0.0248 C 0 0 0 0 0 0 3.5821 1.7150 -0.0499 N 0 0 0 0 0 0 4.7180 1.0290 -0.2596 C 0 0 0 0 0 0 4.7679 -0.1704 -0.5288 O 0 0 0 0 0 0 6.0224 1.8485 -0.2044 C 0 0 2 0 0 0 5.8378 2.8253 0.2448 H 0 0 0 0 0 0 6.6152 2.0177 -1.6121 C 0 0 0 0 0 0 8.1171 2.0747 -1.3911 C 0 0 1 0 0 0 8.4094 3.1065 -1.1874 H 0 0 0 0 0 0 8.3632 1.2242 -0.1442 C 0 0 0 0 0 0 7.0893 1.2038 0.5751 N 0 0 0 0 0 0 6.9112 0.6708 1.8519 C 0 0 0 0 0 0 5.8918 0.7592 2.5353 O 0 0 0 0 0 0 8.0345 0.0648 2.2587 O 0 0 0 0 0 0 8.0560 -0.5763 3.5221 C 0 0 0 0 0 0 9.3941 -1.2350 3.7962 C 0 0 0 0 0 0 10.0028 -2.0412 2.8111 C 0 0 0 0 0 0 11.2389 -2.6650 3.0707 C 0 0 0 0 0 0 11.8681 -2.4886 4.3183 C 0 0 0 0 0 0 11.2601 -1.6903 5.3067 C 0 0 0 0 0 0 10.0238 -1.0664 5.0471 C 0 0 0 0 0 0 8.8134 1.5981 -2.5211 O 0 0 0 0 0 0 -2.2726 -0.1704 0.1196 Br 0 0 0 0 0 0 1.9744 4.1110 0.2263 H 0 0 0 0 0 0 2.1581 3.6786 -1.4840 H 0 0 0 0 0 0 0.5860 4.1640 -0.8575 H 0 0 0 0 0 0 -0.9514 2.4222 -0.4428 H 0 0 0 0 0 0 0.3358 -1.5453 0.5784 H 0 0 0 0 0 0 2.6853 -0.8233 0.5275 H 0 0 0 0 0 0 3.6933 2.7061 0.0779 H 0 0 0 0 0 0 6.3754 1.1514 -2.2336 H 0 0 0 0 0 0 6.2346 2.8996 -2.1275 H 0 0 0 0 0 0 9.1742 1.6260 0.4655 H 0 0 0 0 0 0 8.6156 0.1964 -0.4128 H 0 0 0 0 0 0 7.8389 0.1522 4.3047 H 0 0 0 0 0 0 7.2762 -1.3383 3.5617 H 0 0 0 0 0 0 9.5203 -2.1802 1.8539 H 0 0 0 0 0 0 11.7026 -3.2802 2.3131 H 0 0 0 0 0 0 12.8157 -2.9681 4.5180 H 0 0 0 0 0 0 11.7415 -1.5581 6.2650 H 0 0 0 0 0 0 9.5612 -0.4578 5.8107 H 0 0 0 0 0 0 9.7414 1.6044 -2.3397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00871674 > 11_S_17_9_13_12 > 14_S_28_16_13_15 > -23.1271 > 0.000106523 > 1 > 11_S_17_9_13_12 > 14_S_28_16_13_15 > 11_S_17_9_13_12 > 14_S_28_16_13_15 > ZINC00871674-629 $$$$ ZINC00871707 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.4457 2.9828 -3.4056 C 0 0 0 0 0 0 -4.9404 2.9556 -3.5999 C 0 0 0 0 0 0 -4.3924 3.3226 -4.8458 C 0 0 0 0 0 0 -2.9989 3.3079 -5.0359 C 0 0 0 0 0 0 -2.1449 2.9220 -3.9862 C 0 0 0 0 0 0 -2.6814 2.5388 -2.7331 C 0 0 0 0 0 0 -4.0833 2.5674 -2.5437 C 0 0 0 0 0 0 -4.7489 2.1223 -1.0060 Cl 0 0 0 0 0 0 -1.8875 2.1486 -1.6192 N 0 0 0 0 0 0 -0.5923 1.8035 -1.5602 C 0 0 0 0 0 0 0.1593 1.7336 -2.5315 O 0 0 0 0 0 0 -0.0590 1.4304 -0.1627 C 0 0 1 0 0 0 -0.7581 1.7558 0.6090 H 0 0 0 0 0 0 0.1721 -0.0855 -0.0613 C 0 0 0 0 0 0 1.3419 -0.2319 0.8965 C 0 0 2 0 0 0 0.9630 -0.2636 1.9198 H 0 0 0 0 0 0 2.1707 1.0388 0.7018 C 0 0 0 0 0 0 1.2475 2.0296 0.1484 N 0 0 0 0 0 0 1.5494 3.3804 -0.0350 C 0 0 0 0 0 0 0.7435 4.2520 -0.3626 O 0 0 0 0 0 0 2.8593 3.6028 0.2331 O 0 0 0 0 0 0 3.4125 4.8490 0.0617 C 0 0 0 0 0 0 3.4467 5.4777 -1.2046 C 0 0 0 0 0 0 4.0486 6.7423 -1.3540 C 0 0 0 0 0 0 4.6302 7.3818 -0.2424 C 0 0 0 0 0 0 4.6123 6.7541 1.0182 C 0 0 0 0 0 0 4.0093 5.4896 1.1676 C 0 0 0 0 0 0 2.0754 -1.4053 0.6242 O 0 0 0 0 0 0 -6.7125 3.6753 -2.6066 H 0 0 0 0 0 0 -6.9616 3.2992 -4.3123 H 0 0 0 0 0 0 -6.8116 1.9911 -3.1379 H 0 0 0 0 0 0 -5.0355 3.6218 -5.6611 H 0 0 0 0 0 0 -2.5793 3.5964 -5.9890 H 0 0 0 0 0 0 -1.0807 2.9371 -4.1659 H 0 0 0 0 0 0 -2.3940 2.0993 -0.7489 H 0 0 0 0 0 0 -0.7136 -0.6252 0.2743 H 0 0 0 0 0 0 0.4504 -0.4951 -1.0354 H 0 0 0 0 0 0 2.6218 1.3729 1.6376 H 0 0 0 0 0 0 2.9698 0.8780 -0.0248 H 0 0 0 0 0 0 3.0028 4.9924 -2.0625 H 0 0 0 0 0 0 4.0626 7.2203 -2.3228 H 0 0 0 0 0 0 5.0914 8.3524 -0.3575 H 0 0 0 0 0 0 5.0619 7.2420 1.8708 H 0 0 0 0 0 0 4.0020 5.0103 2.1353 H 0 0 0 0 0 0 2.8080 -1.4601 1.2195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00871707 > 12_R_18_10_14_13 > 15_R_28_17_14_16 > -10.0007 > 0.000154847 > 1 > 12_R_18_10_14_13 > 15_R_28_17_14_16 > 12_R_18_10_14_13 > 15_R_28_17_14_16 > ZINC00871707-630 $$$$ ZINC00871711 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6477 8.1343 4.0998 C 0 0 0 0 0 0 -1.6562 7.5139 5.0616 C 0 0 0 0 0 0 -2.0573 7.1626 6.3687 C 0 0 0 0 0 0 -1.1369 6.5668 7.2539 C 0 0 0 0 0 0 0.1835 6.3250 6.8266 C 0 0 0 0 0 0 0.5939 6.6886 5.5295 C 0 0 0 0 0 0 -0.3281 7.2826 4.6459 C 0 0 0 0 0 0 1.3375 5.4783 7.9103 S 0 0 0 0 0 0 1.6526 6.3796 9.0251 O 0 0 0 0 0 0 2.3992 4.8720 7.0922 O 0 0 0 0 0 0 0.4333 4.1793 8.5750 N 0 0 2 0 0 0 0.2644 2.9217 7.8361 C 0 0 1 0 0 0 1.2598 2.5334 7.6129 H 0 0 0 0 0 0 -0.4536 1.8769 8.7209 C 0 0 0 0 0 0 0.3313 1.5004 9.9672 C 0 0 0 0 0 0 1.4043 0.5881 9.8772 C 0 0 0 0 0 0 2.1343 0.2375 11.0294 C 0 0 0 0 0 0 1.7940 0.7960 12.2765 C 0 0 0 0 0 0 0.7228 1.7049 12.3710 C 0 0 0 0 0 0 -0.0082 2.0558 11.2195 C 0 0 0 0 0 0 -0.4715 3.1134 6.5068 C 0 0 0 0 0 0 -1.7006 3.1066 6.4940 O 0 0 0 0 0 0 0.3034 3.3360 5.4372 N 0 0 0 0 0 0 -0.1010 3.6503 4.1256 C 0 0 0 0 0 0 0.8426 3.8952 3.2159 N 0 0 0 0 0 0 0.3030 4.2277 1.9706 C 0 0 0 0 0 0 -1.0703 4.2326 1.9562 C 0 0 0 0 0 0 -1.7445 3.8201 3.5106 S 0 0 0 0 0 0 1.2210 4.5325 0.8305 C 0 0 0 0 0 0 -2.4789 9.2087 4.0243 H 0 0 0 0 0 0 -2.5404 7.6973 3.1064 H 0 0 0 0 0 0 -3.6743 7.9702 4.4288 H 0 0 0 0 0 0 -3.0727 7.3381 6.6943 H 0 0 0 0 0 0 -1.4417 6.2867 8.2503 H 0 0 0 0 0 0 1.6061 6.4868 5.2098 H 0 0 0 0 0 0 -0.0149 7.5432 3.6450 H 0 0 0 0 0 0 -0.3902 4.4942 9.0798 H 0 0 0 0 0 0 -1.4410 2.2381 9.0131 H 0 0 0 0 0 0 -0.6344 0.9661 8.1472 H 0 0 0 0 0 0 1.6752 0.1553 8.9251 H 0 0 0 0 0 0 2.9576 -0.4582 10.9567 H 0 0 0 0 0 0 2.3562 0.5294 13.1597 H 0 0 0 0 0 0 0.4638 2.1358 13.3273 H 0 0 0 0 0 0 -0.8255 2.7570 11.3035 H 0 0 0 0 0 0 1.3002 3.3709 5.5986 H 0 0 0 0 0 0 -1.7296 4.4516 1.1303 H 0 0 0 0 0 0 1.8375 3.6683 0.5827 H 0 0 0 0 0 0 1.8914 5.3561 1.0765 H 0 0 0 0 0 0 0.6688 4.8126 -0.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00871711 > 12_S_11_21_14_13 > -52.3995 > 9.04036e-05 > 1 > 11_S_8_12_37 > 12_S_11_21_14_13 > 11_S_8_12_37 > 12_S_11_21_14_13 > ZINC00871711-631 $$$$ ZINC00872020 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.2089 1.6120 -0.1869 C 0 0 0 0 0 0 -4.8222 1.0106 -0.1968 C 0 0 0 0 0 0 -3.5908 1.7554 -0.1459 C 0 0 0 0 0 0 -2.4490 0.9831 -0.1672 C 0 0 0 0 0 0 -2.8886 -0.7089 -0.2750 S 0 0 0 0 0 0 -4.5955 -0.3460 -0.2678 C 0 0 0 0 0 0 -5.5218 -1.4965 -0.3940 C 0 0 0 0 0 0 -6.6111 -1.3407 -0.9405 O 0 0 0 0 0 0 -5.1204 -2.6441 0.1776 N 0 0 0 0 0 0 -5.7594 -3.9110 0.2378 C 0 0 0 0 0 0 -6.9256 -4.2649 -0.4845 C 0 0 0 0 0 0 -7.4714 -5.5577 -0.3568 C 0 0 0 0 0 0 -6.8589 -6.5059 0.4852 C 0 0 0 0 0 0 -5.6956 -6.1603 1.1991 C 0 0 0 0 0 0 -5.1495 -4.8694 1.0726 C 0 0 0 0 0 0 -4.0277 -4.5407 1.7585 F 0 0 0 0 0 0 -1.1679 1.4494 -0.1256 N 0 0 0 0 0 0 -0.0112 0.7697 -0.0459 C 0 0 0 0 0 0 0.0935 -0.4542 -0.0726 O 0 0 0 0 0 0 1.2135 1.6361 -0.0038 C 0 0 0 0 0 0 1.2135 2.8742 0.7013 C 0 0 0 0 0 0 2.3731 3.6823 0.7484 C 0 0 0 0 0 0 3.5213 3.2194 0.0882 C 0 0 0 0 0 0 3.5336 2.0150 -0.5830 C 0 0 0 0 0 0 2.3975 1.1937 -0.6447 C 0 0 0 0 0 0 4.7618 1.8068 -1.1204 O 0 0 0 0 0 0 5.5326 2.9247 -0.7614 C 0 0 0 0 0 0 4.7411 3.8058 -0.0059 O 0 0 0 0 0 0 -3.6279 3.1807 -0.0797 C 0 0 0 0 0 0 -3.6257 4.3358 -0.0197 N 0 0 0 0 0 0 -6.5791 1.7555 -1.2025 H 0 0 0 0 0 0 -6.9233 0.9684 0.3273 H 0 0 0 0 0 0 -6.2509 2.5757 0.3204 H 0 0 0 0 0 0 -4.2322 -2.6108 0.6568 H 0 0 0 0 0 0 -7.4173 -3.5680 -1.1458 H 0 0 0 0 0 0 -8.3621 -5.8206 -0.9097 H 0 0 0 0 0 0 -7.2787 -7.4969 0.5811 H 0 0 0 0 0 0 -5.2176 -6.8823 1.8442 H 0 0 0 0 0 0 -1.0503 2.4505 -0.1450 H 0 0 0 0 0 0 0.3309 3.2109 1.2257 H 0 0 0 0 0 0 2.3839 4.6224 1.2801 H 0 0 0 0 0 0 2.4291 0.2491 -1.1694 H 0 0 0 0 0 0 5.8864 3.4295 -1.6612 H 0 0 0 0 0 0 6.3893 2.6023 -0.1683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 29 30 3 0 0 0 M END > ZINC00872020 > 22.5339 > 8.93277e-05 > 1 > ZINC00872020-632 $$$$ ZINC00872279 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.7078 0.2332 -0.6912 C 0 0 0 0 0 0 -3.4636 0.6187 -1.2566 O 0 0 0 0 0 0 -2.3982 0.8271 -0.4105 C 0 0 0 0 0 0 -2.4605 0.6812 1.0007 C 0 0 0 0 0 0 -1.3208 0.9141 1.7964 C 0 0 0 0 0 0 -0.1222 1.2930 1.1700 C 0 0 0 0 0 0 -0.0272 1.4477 -0.2426 C 0 0 0 0 0 0 -1.1818 1.2087 -1.0143 C 0 0 0 0 0 0 1.2518 1.8253 -0.6192 N 0 0 0 0 0 0 1.8922 1.8906 0.5450 C 0 0 0 0 0 0 1.1499 1.5930 1.6207 N 0 0 0 0 0 0 1.5017 1.6012 2.5626 H 0 0 0 0 0 0 3.5812 2.3256 0.7425 S 0 0 0 0 0 0 4.0099 2.6013 -1.0140 C 0 0 0 0 0 0 5.4598 3.0135 -1.2674 C 0 0 0 0 0 0 5.8209 3.2162 -2.4237 O 0 0 0 0 0 0 6.2444 3.1245 -0.1811 N 0 0 0 0 0 0 7.6104 3.4804 -0.0658 C 0 0 0 0 0 0 8.3894 3.7851 -1.1117 N 0 0 0 0 0 0 9.6716 4.0889 -0.6732 C 0 0 0 0 0 0 10.7712 4.4572 -1.4740 C 0 0 0 0 0 0 12.0286 4.7425 -0.9065 C 0 0 0 0 0 0 12.2165 4.6646 0.4959 C 0 0 0 0 0 0 11.1282 4.2982 1.3098 C 0 0 0 0 0 0 9.8759 4.0148 0.7347 C 0 0 0 0 0 0 8.3745 3.5397 1.5257 S 0 0 0 0 0 0 13.4063 4.9252 1.1364 O 0 0 0 0 0 0 14.5268 5.2980 0.3468 C 0 0 0 0 0 0 -4.6284 -0.7191 -0.1653 H 0 0 0 0 0 0 -5.0880 0.9943 -0.0085 H 0 0 0 0 0 0 -5.4414 0.1093 -1.4877 H 0 0 0 0 0 0 -3.3758 0.3904 1.4952 H 0 0 0 0 0 0 -1.3753 0.8014 2.8683 H 0 0 0 0 0 0 -1.1285 1.3210 -2.0854 H 0 0 0 0 0 0 3.8121 1.6894 -1.5784 H 0 0 0 0 0 0 3.3599 3.3750 -1.4241 H 0 0 0 0 0 0 5.7692 2.9178 0.6847 H 0 0 0 0 0 0 10.6291 4.5168 -2.5419 H 0 0 0 0 0 0 12.8340 5.0193 -1.5697 H 0 0 0 0 0 0 11.2588 4.2353 2.3792 H 0 0 0 0 0 0 14.7992 4.5100 -0.3566 H 0 0 0 0 0 0 14.3396 6.2233 -0.1998 H 0 0 0 0 0 0 15.3844 5.4685 0.9977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00872279 > -49.4644 > 0.000118382 > 1 > ZINC00872279-633 $$$$ ZINC00872279 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5887 -2.0500 -0.3060 C 0 0 0 0 0 0 -1.6350 -0.8293 0.4215 O 0 0 0 0 0 0 -0.6675 0.1192 0.1854 C 0 0 0 0 0 0 0.3901 -0.0384 -0.7488 C 0 0 0 0 0 0 1.3591 0.9688 -0.9527 C 0 0 0 0 0 0 1.2254 2.1251 -0.1930 C 0 0 0 0 0 0 0.1807 2.2907 0.7377 C 0 0 0 0 0 0 -0.7773 1.3038 0.9447 C 0 0 0 0 0 0 1.4523 4.1444 0.7694 C 0 0 0 0 0 0 1.9842 3.2885 -0.1392 N 0 0 0 0 0 0 2.8423 3.5103 -0.6619 H 0 0 0 0 0 0 2.0498 5.7449 1.2205 S 0 0 0 0 0 0 3.0681 6.3971 -0.1434 C 0 0 0 0 0 0 4.2957 5.5354 -0.4280 C 0 0 0 0 0 0 4.1297 4.5001 -1.0764 O 0 0 0 0 0 0 5.4659 5.9557 0.0793 N 0 0 0 0 0 0 6.7293 5.3138 0.0459 C 0 0 0 0 0 0 6.8769 4.0083 -0.2177 N 0 0 0 0 0 0 8.2269 3.6708 -0.1616 C 0 0 0 0 0 0 8.7881 2.4000 -0.3994 C 0 0 0 0 0 0 10.1776 2.1849 -0.3050 C 0 0 0 0 0 0 11.0464 3.2504 0.0366 C 0 0 0 0 0 0 10.5012 4.5247 0.2789 C 0 0 0 0 0 0 9.1135 4.7322 0.1808 C 0 0 0 0 0 0 8.1958 6.2145 0.4350 S 0 0 0 0 0 0 12.4120 3.1335 0.1529 O 0 0 0 0 0 0 13.0050 1.8666 -0.0965 C 0 0 0 0 0 0 -1.6849 -1.8805 -1.3793 H 0 0 0 0 0 0 -0.6683 -2.6005 -0.1063 H 0 0 0 0 0 0 -2.4216 -2.6829 0.0012 H 0 0 0 0 0 0 0.4799 -0.9444 -1.3325 H 0 0 0 0 0 0 2.1590 0.8301 -1.6680 H 0 0 0 0 0 0 -1.5879 1.4059 1.6525 H 0 0 0 0 0 0 2.4583 6.4557 -1.0459 H 0 0 0 0 0 0 3.3682 7.4182 0.0950 H 0 0 0 0 0 0 5.4666 6.8579 0.5303 H 0 0 0 0 0 0 8.1355 1.5826 -0.6611 H 0 0 0 0 0 0 10.5555 1.1922 -0.4992 H 0 0 0 0 0 0 11.1569 5.3422 0.5396 H 0 0 0 0 0 0 12.6447 1.1123 0.6041 H 0 0 0 0 0 0 12.8177 1.5321 -1.1178 H 0 0 0 0 0 0 14.0849 1.9440 0.0308 H 0 0 0 0 0 0 0.3589 3.5492 1.3139 N 0 3 0 0 0 0 -0.2117 3.9832 2.0283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 43 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00872279 > -26.4016 > 8.928e-05 > 1 > ZINC00872279-634 $$$$ ZINC00872279 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.7986 0.3919 -0.5777 C 0 0 0 0 0 0 -3.6361 0.7078 -1.3299 O 0 0 0 0 0 0 -2.4746 0.9848 -0.6466 C 0 0 0 0 0 0 -2.3573 0.9765 0.7686 C 0 0 0 0 0 0 -1.1262 1.2727 1.3929 C 0 0 0 0 0 0 0.0100 1.5825 0.6201 C 0 0 0 0 0 0 -0.1231 1.5869 -0.7975 C 0 0 0 0 0 0 -1.3440 1.2934 -1.4285 C 0 0 0 0 0 0 1.1436 1.9211 -1.2444 N 0 0 0 0 0 0 1.9148 2.0880 -0.1612 C 0 0 0 0 0 0 1.3006 1.9004 1.0046 N 0 0 0 0 0 0 1.4725 2.0302 -2.1888 H 0 0 0 0 0 0 3.6043 2.5228 -0.3508 S 0 0 0 0 0 0 4.0784 2.5959 1.4126 C 0 0 0 0 0 0 5.5396 2.9604 1.6739 C 0 0 0 0 0 0 5.9354 3.0298 2.8345 O 0 0 0 0 0 0 6.3074 3.1848 0.5963 N 0 0 0 0 0 0 7.6734 3.5338 0.5358 C 0 0 0 0 0 0 8.1982 3.7002 -0.6831 N 0 0 0 0 0 0 9.5436 4.0392 -0.5666 C 0 0 0 0 0 0 10.4382 4.2953 -1.6258 C 0 0 0 0 0 0 11.7847 4.6312 -1.3824 C 0 0 0 0 0 0 12.2737 4.7198 -0.0555 C 0 0 0 0 0 0 11.3932 4.4670 1.0129 C 0 0 0 0 0 0 10.0504 4.1323 0.7616 C 0 0 0 0 0 0 8.7659 3.7745 1.9123 S 0 0 0 0 0 0 13.5705 5.0406 0.2750 O 0 0 0 0 0 0 14.4882 5.3024 -0.7770 C 0 0 0 0 0 0 -4.6520 -0.5060 0.0240 H 0 0 0 0 0 0 -5.0907 1.2191 0.0706 H 0 0 0 0 0 0 -5.6268 0.1996 -1.2595 H 0 0 0 0 0 0 -3.2011 0.7448 1.4011 H 0 0 0 0 0 0 -1.0407 1.2655 2.4682 H 0 0 0 0 0 0 -1.4300 1.3005 -2.5038 H 0 0 0 0 0 0 3.4489 3.3264 1.9218 H 0 0 0 0 0 0 3.8807 1.6287 1.8760 H 0 0 0 0 0 0 5.8380 3.0893 -0.2916 H 0 0 0 0 0 0 10.0724 4.2295 -2.6381 H 0 0 0 0 0 0 12.4243 4.8167 -2.2319 H 0 0 0 0 0 0 11.7507 4.5305 2.0295 H 0 0 0 0 0 0 14.6131 4.4325 -1.4232 H 0 0 0 0 0 0 14.1743 6.1578 -1.3767 H 0 0 0 0 0 0 15.4637 5.5390 -0.3522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00872279 > -56.4763 > 0.000112102 > 1 > ZINC00872279-635 $$$$ ZINC00872549 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.6284 5.0566 1.9008 C 0 0 0 0 0 0 1.1133 3.6154 1.7351 C 0 0 0 0 0 0 0.6109 3.1141 0.5053 O 0 0 0 0 0 0 0.9321 1.8242 0.1435 C 0 0 0 0 0 0 0.4266 1.3626 -1.0866 C 0 0 0 0 0 0 0.7014 0.0587 -1.5410 C 0 0 0 0 0 0 1.5006 -0.8131 -0.7648 C 0 0 0 0 0 0 2.0010 -0.3570 0.4724 C 0 0 0 0 0 0 1.7247 0.9480 0.9241 C 0 0 0 0 0 0 1.8155 -2.1479 -1.1388 N 0 0 0 0 0 0 1.6935 -2.7688 -2.3256 C 0 0 0 0 0 0 1.2666 -2.2417 -3.3489 O 0 0 0 0 0 0 2.1331 -4.2317 -2.3826 C 0 0 0 0 0 0 2.9023 -4.8651 -0.8526 S 0 0 0 0 0 0 3.2263 -6.5046 -1.3947 C 0 0 0 0 0 0 2.9511 -7.0698 -2.5705 N 0 0 0 0 0 0 3.4101 -8.3633 -2.4739 N 0 0 0 0 0 0 3.9286 -8.4834 -1.2460 C 0 0 0 0 0 0 3.8387 -7.3371 -0.5188 O 0 0 0 0 0 0 4.5498 -9.6593 -0.6358 C 0 0 0 0 0 0 5.0501 -9.6136 0.6856 C 0 0 0 0 0 0 5.6460 -10.7532 1.2611 C 0 0 0 0 0 0 5.7471 -11.9465 0.5227 C 0 0 0 0 0 0 5.2516 -12.0021 -0.7947 C 0 0 0 0 0 0 4.6557 -10.8620 -1.3698 C 0 0 0 0 0 0 6.3258 -13.0405 1.0923 O 0 0 0 0 0 0 0.9903 5.4864 2.8348 H 0 0 0 0 0 0 0.9835 5.6833 1.0825 H 0 0 0 0 0 0 -0.4607 5.1025 1.9091 H 0 0 0 0 0 0 0.7542 3.0096 2.5685 H 0 0 0 0 0 0 2.2042 3.5927 1.7387 H 0 0 0 0 0 0 -0.1831 2.0186 -1.6903 H 0 0 0 0 0 0 0.2799 -0.2468 -2.4864 H 0 0 0 0 0 0 2.6085 -1.0035 1.0884 H 0 0 0 0 0 0 2.1333 1.2527 1.8749 H 0 0 0 0 0 0 2.2346 -2.7244 -0.4236 H 0 0 0 0 0 0 1.2602 -4.8394 -2.6240 H 0 0 0 0 0 0 2.8362 -4.3439 -3.2089 H 0 0 0 0 0 0 4.9808 -8.7058 1.2669 H 0 0 0 0 0 0 6.0267 -10.7124 2.2717 H 0 0 0 0 0 0 5.3220 -12.9109 -1.3742 H 0 0 0 0 0 0 4.2775 -10.9113 -2.3813 H 0 0 0 0 0 0 6.3538 -13.7985 0.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00872549 > -15.0849 > 7.71683e-05 > 1 > ZINC00872549-636 $$$$ ZINC00873151 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8008 -5.0728 -3.3652 C 0 0 0 0 0 0 1.1856 -4.9884 -1.9616 C 0 0 0 0 0 0 2.1674 -5.2511 -0.9178 N 0 0 0 0 0 0 2.9622 -4.3842 -0.2578 C 0 0 0 0 0 0 3.7338 -4.9529 0.6681 N 0 0 0 0 0 0 3.4447 -6.2969 0.6040 N 0 0 0 0 0 0 2.5143 -6.4223 -0.3460 C 0 0 0 0 0 0 1.7888 -7.9542 -0.8375 S 0 0 0 0 0 0 2.5993 -9.0617 0.3705 C 0 0 0 0 0 0 2.1937 -10.5324 0.2665 C 0 0 0 0 0 0 2.5472 -11.3087 1.1500 O 0 0 0 0 0 0 1.4584 -10.8771 -0.8054 N 0 0 0 0 0 0 0.9302 -12.1396 -1.1897 C 0 0 0 0 0 0 -0.0497 -12.1433 -2.2061 C 0 0 0 0 0 0 -0.6136 -13.3537 -2.6539 C 0 0 0 0 0 0 -0.1974 -14.5752 -2.0927 C 0 0 0 0 0 0 0.7857 -14.5835 -1.0857 C 0 0 0 0 0 0 1.3505 -13.3739 -0.6366 C 0 0 0 0 0 0 2.9393 -2.9118 -0.5136 C 0 0 0 0 0 0 1.8878 -2.2404 0.2355 N 0 0 0 0 0 0 1.5143 -0.9523 0.1491 C 0 0 0 0 0 0 0.5497 -0.4640 1.0546 C 0 0 0 0 0 0 0.1328 0.8799 0.9923 C 0 0 0 0 0 0 0.6784 1.7426 0.0245 C 0 0 0 0 0 0 1.6416 1.2622 -0.8812 C 0 0 0 0 0 0 2.0600 -0.0814 -0.8210 C 0 0 0 0 0 0 0.2770 3.0331 -0.0356 F 0 0 0 0 0 0 2.2099 -6.0653 -3.5583 H 0 0 0 0 0 0 1.0499 -4.8716 -4.1298 H 0 0 0 0 0 0 2.6056 -4.3486 -3.4937 H 0 0 0 0 0 0 0.3655 -5.7005 -1.8645 H 0 0 0 0 0 0 0.7476 -4.0032 -1.7974 H 0 0 0 0 0 0 3.6812 -9.0002 0.2477 H 0 0 0 0 0 0 2.3730 -8.7166 1.3801 H 0 0 0 0 0 0 1.2169 -10.0933 -1.3939 H 0 0 0 0 0 0 -0.3828 -11.2162 -2.6492 H 0 0 0 0 0 0 -1.3662 -13.3452 -3.4288 H 0 0 0 0 0 0 -0.6290 -15.5049 -2.4349 H 0 0 0 0 0 0 1.1114 -15.5192 -0.6551 H 0 0 0 0 0 0 2.1095 -13.4220 0.1296 H 0 0 0 0 0 0 2.8173 -2.7369 -1.5827 H 0 0 0 0 0 0 3.9066 -2.4940 -0.2303 H 0 0 0 0 0 0 1.5683 -2.7641 1.0401 H 0 0 0 0 0 0 0.1190 -1.1115 1.8043 H 0 0 0 0 0 0 -0.6057 1.2530 1.6858 H 0 0 0 0 0 0 2.0583 1.9289 -1.6211 H 0 0 0 0 0 0 2.8020 -0.4226 -1.5265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00873151 > -10.8025 > 0.000123788 > 1 > ZINC00873151-637 $$$$ ZINC00873448 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8349 14.1838 8.0064 C 0 0 0 0 0 0 0.7770 13.0321 7.1838 O 0 0 0 0 0 0 1.0953 11.8340 7.7062 C 0 0 0 0 0 0 1.4390 11.6746 8.8789 O 0 0 0 0 0 0 0.9891 10.7185 6.7207 C 0 0 0 0 0 0 1.2955 9.4018 7.1298 C 0 0 0 0 0 0 1.2059 8.3278 6.2231 C 0 0 0 0 0 0 0.8138 8.5470 4.8863 C 0 0 0 0 0 0 0.4969 9.8630 4.4737 C 0 0 0 0 0 0 0.5869 10.9365 5.3817 C 0 0 0 0 0 0 0.7363 7.4080 4.0393 N 0 0 0 0 0 0 0.6288 7.3246 2.7015 C 0 0 0 0 0 0 0.5814 8.2894 1.9428 O 0 0 0 0 0 0 0.5708 5.9167 2.1083 C 0 0 0 0 0 0 0.8654 4.5619 3.3000 S 0 0 0 0 0 0 0.6835 3.2000 2.2045 C 0 0 0 0 0 0 0.7860 1.9406 2.6251 N 0 0 0 0 0 0 0.9678 1.6324 3.5691 H 0 0 0 0 0 0 0.6016 1.0987 1.5841 N 0 0 0 0 0 0 0.3852 1.9473 0.5795 C 0 0 0 0 0 0 0.4398 3.2755 0.9022 N 0 0 0 0 0 0 0.1046 1.4603 -0.8057 C 0 0 0 0 0 0 -1.3821 1.3860 -1.1129 C 0 0 0 0 0 0 -2.0851 0.1748 -0.9366 C 0 0 0 0 0 0 -3.4624 0.1077 -1.2240 C 0 0 0 0 0 0 -4.1425 1.2504 -1.6876 C 0 0 0 0 0 0 -3.4454 2.4615 -1.8620 C 0 0 0 0 0 0 -2.0682 2.5296 -1.5753 C 0 0 0 0 0 0 0.1531 14.0914 8.8528 H 0 0 0 0 0 0 1.8450 14.3379 8.3884 H 0 0 0 0 0 0 0.5491 15.0652 7.4327 H 0 0 0 0 0 0 1.6030 9.2100 8.1485 H 0 0 0 0 0 0 1.4477 7.3329 6.5674 H 0 0 0 0 0 0 0.1754 10.0782 3.4660 H 0 0 0 0 0 0 0.3402 11.9286 5.0321 H 0 0 0 0 0 0 0.8143 6.5086 4.4910 H 0 0 0 0 0 0 1.3084 5.8535 1.3074 H 0 0 0 0 0 0 -0.4090 5.7829 1.6486 H 0 0 0 0 0 0 0.5588 0.4784 -0.9430 H 0 0 0 0 0 0 0.5899 2.1246 -1.5211 H 0 0 0 0 0 0 -1.5717 -0.7047 -0.5746 H 0 0 0 0 0 0 -3.9978 -0.8205 -1.0862 H 0 0 0 0 0 0 -5.1992 1.1989 -1.9064 H 0 0 0 0 0 0 -3.9674 3.3399 -2.2132 H 0 0 0 0 0 0 -1.5405 3.4645 -1.7034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00873448 > -1.91974 > 6.80671e-05 > 1 > ZINC00873448-638 $$$$ ZINC00873511 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 11.6906 10.0022 -0.2811 C 0 0 0 0 0 0 10.6462 8.9738 0.1565 C 0 0 0 0 0 0 9.8265 8.6667 -0.9615 O 0 0 0 0 0 0 8.8135 7.7473 -0.7983 C 0 0 0 0 0 0 8.0276 7.4575 -1.9298 C 0 0 0 0 0 0 6.9696 6.5314 -1.8608 C 0 0 0 0 0 0 6.6808 5.8682 -0.6450 C 0 0 0 0 0 0 7.4602 6.1632 0.4928 C 0 0 0 0 0 0 8.5182 7.0899 0.4206 C 0 0 0 0 0 0 5.6238 4.9318 -0.4824 N 0 0 0 0 0 0 4.8928 4.2795 -1.4037 C 0 0 0 0 0 0 5.0376 4.3924 -2.6178 O 0 0 0 0 0 0 3.8178 3.3288 -0.8760 C 0 0 0 0 0 0 3.8119 3.0942 0.9373 S 0 0 0 0 0 0 2.4713 1.9642 1.0571 C 0 0 0 0 0 0 2.0855 1.4544 2.2272 N 0 0 0 0 0 0 2.4957 1.6456 3.1305 H 0 0 0 0 0 0 1.0384 0.6194 2.0376 N 0 0 0 0 0 0 0.8707 0.6964 0.7149 C 0 0 0 0 0 0 1.7347 1.5208 0.0459 N 0 0 0 0 0 0 -0.1924 -0.0669 0.0021 C 0 0 0 0 0 0 -0.3008 0.0616 -1.4057 C 0 0 0 0 0 0 -1.2816 -0.6301 -2.1419 C 0 0 0 0 0 0 -2.1864 -1.4755 -1.4795 C 0 0 0 0 0 0 -2.1036 -1.6231 -0.0847 C 0 0 0 0 0 0 -1.1225 -0.9316 0.6533 C 0 0 0 0 0 0 -1.1116 -1.1318 2.0052 O 0 0 0 0 0 0 12.3103 9.6087 -1.0871 H 0 0 0 0 0 0 11.2127 10.9135 -0.6409 H 0 0 0 0 0 0 12.3465 10.2707 0.5470 H 0 0 0 0 0 0 10.0445 9.3851 0.9685 H 0 0 0 0 0 0 11.1466 8.0751 0.5206 H 0 0 0 0 0 0 8.2387 7.9549 -2.8650 H 0 0 0 0 0 0 6.3924 6.3546 -2.7555 H 0 0 0 0 0 0 7.2577 5.6765 1.4354 H 0 0 0 0 0 0 9.0889 7.2792 1.3162 H 0 0 0 0 0 0 5.3980 4.6714 0.4662 H 0 0 0 0 0 0 3.9529 2.3610 -1.3604 H 0 0 0 0 0 0 2.8457 3.7089 -1.1920 H 0 0 0 0 0 0 0.3825 0.7052 -1.9402 H 0 0 0 0 0 0 -1.3377 -0.5106 -3.2145 H 0 0 0 0 0 0 -2.9419 -2.0099 -2.0370 H 0 0 0 0 0 0 -2.7986 -2.2731 0.4271 H 0 0 0 0 0 0 -0.4138 -0.6256 2.4129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00873511 > 5.64892 > 0.000103831 > 1 > ZINC00873511-639 $$$$ ZINC00873534 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.4192 2.7112 -0.2248 C 0 0 0 0 0 0 2.3174 1.6680 -0.2718 C 0 0 0 0 0 0 2.2063 0.8296 -1.3995 C 0 0 0 0 0 0 1.1942 -0.1453 -1.4709 C 0 0 0 0 0 0 0.2703 -0.2928 -0.4101 C 0 0 0 0 0 0 0.3898 0.5432 0.7202 C 0 0 0 0 0 0 1.4026 1.5225 0.7969 C 0 0 0 0 0 0 1.4938 2.4068 2.0279 C 0 0 0 0 0 0 -0.7745 -1.2570 -0.3914 N 0 0 0 0 0 0 -1.2559 -2.0445 -1.3691 C 0 0 0 0 0 0 -0.8402 -2.0494 -2.5258 O 0 0 0 0 0 0 -2.4166 -2.9787 -0.9876 C 0 0 1 0 0 0 -3.2667 -2.5982 -1.5543 H 0 0 0 0 0 0 -2.1314 -4.4222 -1.4430 C 0 0 0 0 0 0 -2.8514 -2.9301 0.7943 S 0 0 0 0 0 0 -4.4915 -3.5654 0.7424 C 0 0 0 0 0 0 -5.0861 -4.0482 1.8341 N 0 0 0 0 0 0 -4.6839 -4.1096 2.7588 H 0 0 0 0 0 0 -6.3366 -4.4631 1.5278 N 0 0 0 0 0 0 -6.3997 -4.1814 0.2241 C 0 0 0 0 0 0 -5.2803 -3.6162 -0.3239 N 0 0 0 0 0 0 -7.6133 -4.4635 -0.5932 C 0 0 0 0 0 0 -7.5970 -4.1471 -1.9751 C 0 0 0 0 0 0 -8.7083 -4.3871 -2.8057 C 0 0 0 0 0 0 -9.8741 -4.9554 -2.2671 C 0 0 0 0 0 0 -9.9200 -5.2798 -0.9008 C 0 0 0 0 0 0 -8.8086 -5.0403 -0.0684 C 0 0 0 0 0 0 -8.9370 -5.3854 1.2477 O 0 0 0 0 0 0 2.9946 3.7113 -0.1364 H 0 0 0 0 0 0 4.0763 2.5350 0.6269 H 0 0 0 0 0 0 4.0295 2.6866 -1.1280 H 0 0 0 0 0 0 2.8994 0.9257 -2.2225 H 0 0 0 0 0 0 1.1549 -0.7698 -2.3501 H 0 0 0 0 0 0 -0.3057 0.4380 1.5397 H 0 0 0 0 0 0 2.4596 2.2806 2.5175 H 0 0 0 0 0 0 1.3782 3.4555 1.7532 H 0 0 0 0 0 0 0.7173 2.1645 2.7536 H 0 0 0 0 0 0 -1.2612 -1.3690 0.4854 H 0 0 0 0 0 0 -2.9947 -5.0676 -1.2845 H 0 0 0 0 0 0 -1.8935 -4.4636 -2.5070 H 0 0 0 0 0 0 -1.2880 -4.8486 -0.8996 H 0 0 0 0 0 0 -6.7130 -3.7091 -2.4151 H 0 0 0 0 0 0 -8.6639 -4.1344 -3.8556 H 0 0 0 0 0 0 -10.7312 -5.1428 -2.8975 H 0 0 0 0 0 0 -10.8159 -5.7172 -0.4841 H 0 0 0 0 0 0 -8.1349 -5.1892 1.7249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC00873534 > 12_R_15_10_14_13 > 9.11043 > 0.000120818 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC00873534-640 $$$$ ZINC00873536 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.4356 -0.4649 -0.2118 C 0 0 0 0 0 0 -4.9854 -0.0161 -0.2228 C 0 0 0 0 0 0 -4.2423 -0.1071 -1.4171 C 0 0 0 0 0 0 -2.8968 0.3027 -1.4571 C 0 0 0 0 0 0 -2.2734 0.8169 -0.2963 C 0 0 0 0 0 0 -3.0185 0.8992 0.8990 C 0 0 0 0 0 0 -4.3680 0.4899 0.9447 C 0 0 0 0 0 0 -5.1375 0.6001 2.2490 C 0 0 0 0 0 0 -0.9178 1.2424 -0.2416 N 0 0 0 0 0 0 -0.0298 1.4636 -1.2267 C 0 0 0 0 0 0 -0.2721 1.3290 -2.4242 O 0 0 0 0 0 0 1.3699 1.9326 -0.7951 C 0 0 2 0 0 0 1.4420 2.9520 -1.1750 H 0 0 0 0 0 0 2.4647 1.0817 -1.4658 C 0 0 0 0 0 0 1.6056 1.9840 1.0239 S 0 0 0 0 0 0 2.9688 3.0904 1.1402 C 0 0 0 0 0 0 3.7207 3.1558 2.2396 N 0 0 0 0 0 0 3.6066 2.6039 3.0781 H 0 0 0 0 0 0 4.6906 4.0843 2.0755 N 0 0 0 0 0 0 4.4322 4.5254 0.8420 C 0 0 0 0 0 0 3.3673 3.9461 0.2070 N 0 0 0 0 0 0 5.2508 5.5849 0.1879 C 0 0 0 0 0 0 4.9201 5.9899 -1.1299 C 0 0 0 0 0 0 5.6509 6.9847 -1.8072 C 0 0 0 0 0 0 6.7411 7.6039 -1.1748 C 0 0 0 0 0 0 7.0929 7.2234 0.1312 C 0 0 0 0 0 0 6.3626 6.2279 0.8101 C 0 0 0 0 0 0 6.7715 5.9176 2.0767 O 0 0 0 0 0 0 -7.0893 0.3625 0.0644 H 0 0 0 0 0 0 -6.7485 -0.8243 -1.1924 H 0 0 0 0 0 0 -6.5791 -1.2759 0.5024 H 0 0 0 0 0 0 -4.6983 -0.4946 -2.3165 H 0 0 0 0 0 0 -2.3662 0.2053 -2.3917 H 0 0 0 0 0 0 -2.5535 1.2851 1.7942 H 0 0 0 0 0 0 -5.9994 1.2568 2.1287 H 0 0 0 0 0 0 -5.4903 -0.3809 2.5678 H 0 0 0 0 0 0 -4.5166 1.0074 3.0472 H 0 0 0 0 0 0 -0.5485 1.4356 0.6774 H 0 0 0 0 0 0 2.4349 0.0505 -1.1135 H 0 0 0 0 0 0 2.3455 1.0636 -2.5501 H 0 0 0 0 0 0 3.4586 1.4785 -1.2613 H 0 0 0 0 0 0 4.0861 5.5298 -1.6395 H 0 0 0 0 0 0 5.3731 7.2709 -2.8116 H 0 0 0 0 0 0 7.3071 8.3682 -1.6874 H 0 0 0 0 0 0 7.9315 7.6984 0.6198 H 0 0 0 0 0 0 6.2199 5.2342 2.4484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC00873536 > 12_S_15_10_14_13 > 9.11043 > 9.39294e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC00873536-641 $$$$ ZINC00873579 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.9437 2.5901 3.0192 C 0 0 0 0 0 0 9.9235 3.9611 2.3748 C 0 0 0 0 0 0 11.0828 4.7630 2.3802 C 0 0 0 0 0 0 11.0589 6.0375 1.7827 C 0 0 0 0 0 0 9.8790 6.5149 1.1801 C 0 0 0 0 0 0 8.7132 5.7184 1.1729 C 0 0 0 0 0 0 8.7422 4.4425 1.7726 C 0 0 0 0 0 0 7.5720 6.1462 0.6074 N 0 0 0 0 0 0 7.3028 7.4067 -0.0629 C 0 0 0 0 0 0 5.8897 7.4726 -0.5484 C 0 0 0 0 0 0 4.9977 6.4478 -0.3581 N 0 0 0 0 0 0 3.9213 6.9609 -0.9437 C 0 0 0 0 0 0 4.1444 8.1768 -1.4383 N 0 0 0 0 0 0 3.4779 8.7597 -1.9245 H 0 0 0 0 0 0 5.4244 8.5376 -1.1943 N 0 0 0 0 0 0 2.3595 6.1771 -1.0811 S 0 0 0 0 0 0 2.7767 4.6263 -0.2201 C 0 0 0 0 0 0 1.6121 3.6349 -0.1316 C 0 0 0 0 0 0 0.5159 3.9169 -0.6178 O 0 0 0 0 0 0 1.8749 2.3371 0.5614 C 0 0 0 0 0 0 0.8287 1.3902 0.6667 C 0 0 0 0 0 0 1.0376 0.1555 1.3127 C 0 0 0 0 0 0 2.2964 -0.1480 1.8622 C 0 0 0 0 0 0 3.3455 0.7845 1.7647 C 0 0 0 0 0 0 3.1391 2.0203 1.1189 C 0 0 0 0 0 0 2.5544 -1.6583 2.6532 Cl 0 0 0 0 0 0 9.5971 2.6543 4.0509 H 0 0 0 0 0 0 9.2955 1.8982 2.4805 H 0 0 0 0 0 0 10.9512 2.1730 3.0208 H 0 0 0 0 0 0 11.9927 4.4062 2.8415 H 0 0 0 0 0 0 11.9473 6.6516 1.7863 H 0 0 0 0 0 0 9.8852 7.4953 0.7286 H 0 0 0 0 0 0 7.8561 3.8252 1.7743 H 0 0 0 0 0 0 6.7457 5.5585 0.6138 H 0 0 0 0 0 0 7.9765 7.5260 -0.9121 H 0 0 0 0 0 0 7.4827 8.2363 0.6218 H 0 0 0 0 0 0 3.1122 4.8669 0.7885 H 0 0 0 0 0 0 3.6062 4.1499 -0.7422 H 0 0 0 0 0 0 -0.1453 1.6080 0.2495 H 0 0 0 0 0 0 0.2316 -0.5600 1.3872 H 0 0 0 0 0 0 4.3110 0.5479 2.1879 H 0 0 0 0 0 0 3.9694 2.7087 1.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00873579 > -4.65508 > 8.35065e-05 > 1 > ZINC00873579-642 $$$$ ZINC00873585 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6276 -1.8290 4.4452 C 0 0 0 0 0 0 0.7766 -0.4558 3.8228 C 0 0 0 0 0 0 1.7084 0.4626 4.3476 C 0 0 0 0 0 0 1.8451 1.7365 3.7640 C 0 0 0 0 0 0 1.0540 2.0961 2.6558 C 0 0 0 0 0 0 0.1203 1.1805 2.1233 C 0 0 0 0 0 0 -0.0129 -0.0941 2.7113 C 0 0 0 0 0 0 -0.6480 1.4926 1.0663 N 0 0 0 0 0 0 -0.6921 2.7274 0.3026 C 0 0 0 0 0 0 -1.7003 2.6493 -0.7994 C 0 0 0 0 0 0 -2.4584 1.5292 -1.0244 N 0 0 0 0 0 0 -3.1750 1.9313 -2.0662 C 0 0 0 0 0 0 -2.8761 3.1763 -2.4342 N 0 0 0 0 0 0 -3.2874 3.6958 -3.1959 H 0 0 0 0 0 0 -1.9144 3.6710 -1.6231 N 0 0 0 0 0 0 -4.3904 0.9817 -2.9086 S 0 0 0 0 0 0 -4.2994 -0.5411 -1.9010 C 0 0 0 0 0 0 -5.2477 -1.6608 -2.3303 C 0 0 0 0 0 0 -5.3141 -2.6760 -1.6423 O 0 0 0 0 0 0 -5.9622 -1.4473 -3.4494 N 0 0 0 0 0 0 -6.9153 -2.2755 -4.1022 C 0 0 0 0 0 0 -7.7191 -1.6741 -5.0928 C 0 0 0 0 0 0 -8.6787 -2.4272 -5.7968 C 0 0 0 0 0 0 -8.8479 -3.8065 -5.5248 C 0 0 0 0 0 0 -8.0375 -4.4058 -4.5421 C 0 0 0 0 0 0 -7.0777 -3.6555 -3.8365 C 0 0 0 0 0 0 -9.7592 -4.6185 -6.1632 O 0 0 0 0 0 0 -10.5983 -4.0382 -7.1506 C 0 0 0 0 0 0 0.9034 -1.8129 5.5000 H 0 0 0 0 0 0 -0.4031 -2.1779 4.3734 H 0 0 0 0 0 0 1.2696 -2.5457 3.9327 H 0 0 0 0 0 0 2.3209 0.1950 5.1968 H 0 0 0 0 0 0 2.5585 2.4403 4.1664 H 0 0 0 0 0 0 1.1765 3.0782 2.2252 H 0 0 0 0 0 0 -0.7232 -0.8029 2.3110 H 0 0 0 0 0 0 -1.3117 0.8165 0.7020 H 0 0 0 0 0 0 0.2892 2.9320 -0.1269 H 0 0 0 0 0 0 -0.9467 3.5598 0.9595 H 0 0 0 0 0 0 -3.2811 -0.9301 -1.9308 H 0 0 0 0 0 0 -4.5148 -0.2936 -0.8608 H 0 0 0 0 0 0 -5.8118 -0.5335 -3.8512 H 0 0 0 0 0 0 -7.6115 -0.6240 -5.3206 H 0 0 0 0 0 0 -9.2730 -1.9222 -6.5421 H 0 0 0 0 0 0 -8.1525 -5.4580 -4.3273 H 0 0 0 0 0 0 -6.4757 -4.1671 -3.1012 H 0 0 0 0 0 0 -11.2621 -4.8034 -7.5530 H 0 0 0 0 0 0 -11.2226 -3.2489 -6.7295 H 0 0 0 0 0 0 -10.0170 -3.6363 -7.9815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00873585 > -24.1426 > 9.63379e-05 > 1 > ZINC00873585-643 $$$$ ZINC00873605 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.8839 7.5831 -0.1031 C 0 0 0 0 0 0 7.5699 7.9788 -0.3999 C 0 0 0 0 0 0 6.5081 7.0681 -0.2487 C 0 0 0 0 0 0 6.7314 5.7447 0.2183 C 0 0 0 0 0 0 8.0735 5.3522 0.4886 C 0 0 0 0 0 0 9.1326 6.2712 0.3337 C 0 0 0 0 0 0 8.4224 3.9402 0.9244 C 0 0 0 0 0 0 7.1982 3.1167 1.3208 C 0 0 0 0 0 0 6.0274 3.3668 0.3648 C 0 0 0 0 0 0 5.6518 4.7940 0.3644 N 0 0 0 0 0 0 4.3582 5.1629 0.6009 C 0 0 0 0 0 0 4.0428 6.2690 1.0436 O 0 0 0 0 0 0 3.2297 4.1529 0.3440 C 0 0 0 0 0 0 1.5958 4.9012 0.0380 S 0 0 0 0 0 0 0.6498 3.4315 -0.1033 C 0 0 0 0 0 0 -0.6762 3.4641 -0.2323 N 0 0 0 0 0 0 -1.2534 4.2934 -0.2573 H 0 0 0 0 0 0 -1.1566 2.2027 -0.3247 N 0 0 0 0 0 0 -0.0350 1.4830 -0.2413 C 0 0 0 0 0 0 1.1285 2.1917 -0.1024 N 0 0 0 0 0 0 -0.0413 -0.0063 -0.2960 C 0 0 0 0 0 0 1.1914 -0.7007 -0.2039 C 0 0 0 0 0 0 1.2581 -2.1064 -0.2485 C 0 0 0 0 0 0 0.0802 -2.8581 -0.3879 C 0 0 0 0 0 0 -1.1565 -2.1981 -0.4817 C 0 0 0 0 0 0 -1.2248 -0.7914 -0.4372 C 0 0 0 0 0 0 -2.4672 -0.2307 -0.5352 O 0 0 0 0 0 0 9.7000 8.2814 -0.2192 H 0 0 0 0 0 0 7.3720 8.9826 -0.7468 H 0 0 0 0 0 0 5.5175 7.4137 -0.5050 H 0 0 0 0 0 0 10.1480 5.9685 0.5449 H 0 0 0 0 0 0 9.1348 3.9724 1.7499 H 0 0 0 0 0 0 8.9312 3.4564 0.0897 H 0 0 0 0 0 0 6.8903 3.3990 2.3289 H 0 0 0 0 0 0 7.4539 2.0574 1.3616 H 0 0 0 0 0 0 5.2282 2.6904 0.6633 H 0 0 0 0 0 0 6.3050 3.0833 -0.6514 H 0 0 0 0 0 0 3.1511 3.4962 1.2106 H 0 0 0 0 0 0 3.4749 3.5423 -0.5253 H 0 0 0 0 0 0 2.1119 -0.1465 -0.0963 H 0 0 0 0 0 0 2.2134 -2.6063 -0.1757 H 0 0 0 0 0 0 0.1220 -3.9371 -0.4230 H 0 0 0 0 0 0 -2.0644 -2.7742 -0.5890 H 0 0 0 0 0 0 -2.4105 0.7208 -0.4955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00873605 > 44.2009 > 4.75031e-05 > 1 > ZINC00873605-644 $$$$ ZINC00873773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.7113 -2.5731 6.9638 C 0 0 0 0 0 0 4.5622 -1.6575 5.7664 C 0 0 0 0 0 0 5.4898 -0.6207 5.5483 C 0 0 0 0 0 0 5.3425 0.2268 4.4357 C 0 0 0 0 0 0 4.2690 0.0388 3.5433 C 0 0 0 0 0 0 3.3232 -0.9944 3.7427 C 0 0 0 0 0 0 3.4890 -1.8364 4.8683 C 0 0 0 0 0 0 2.1954 -1.1862 2.8014 C 0 0 0 0 0 0 2.0258 -0.3772 1.7121 N 0 0 0 0 0 0 0.9286 -0.9153 1.1938 C 0 0 0 0 0 0 0.4833 -1.9504 1.9072 N 0 0 0 0 0 0 -0.3304 -2.5137 1.7084 H 0 0 0 0 0 0 1.2942 -2.1535 2.9697 N 0 0 0 0 0 0 0.1054 -0.3759 -0.2618 S 0 0 0 0 0 0 1.2048 1.0155 -0.7060 C 0 0 0 0 0 0 0.8101 1.7766 -1.9722 C 0 0 0 0 0 0 1.5019 2.7247 -2.3332 O 0 0 0 0 0 0 -0.2878 1.3475 -2.6155 N 0 0 0 0 0 0 -0.9216 1.8170 -3.7975 C 0 0 0 0 0 0 -0.4647 2.9141 -4.5684 C 0 0 0 0 0 0 -1.1616 3.3046 -5.7262 C 0 0 0 0 0 0 -2.3152 2.6058 -6.1216 C 0 0 0 0 0 0 -2.7753 1.5149 -5.3609 C 0 0 0 0 0 0 -2.0819 1.1116 -4.1923 C 0 0 0 0 0 0 -2.4713 0.0529 -3.3954 O 0 0 0 0 0 0 -3.6329 -0.6763 -3.7645 C 0 0 0 0 0 0 -0.6042 4.6405 -6.6639 Cl 0 0 0 0 0 0 4.3363 -3.5719 6.7387 H 0 0 0 0 0 0 5.7575 -2.6657 7.2569 H 0 0 0 0 0 0 4.1503 -2.1781 7.8111 H 0 0 0 0 0 0 6.3145 -0.4706 6.2304 H 0 0 0 0 0 0 6.0525 1.0230 4.2648 H 0 0 0 0 0 0 4.1700 0.6986 2.6934 H 0 0 0 0 0 0 2.7783 -2.6315 5.0424 H 0 0 0 0 0 0 2.2201 0.6402 -0.8385 H 0 0 0 0 0 0 1.2343 1.7255 0.1212 H 0 0 0 0 0 0 -0.7448 0.5531 -2.1868 H 0 0 0 0 0 0 0.4160 3.4750 -4.2977 H 0 0 0 0 0 0 -2.8468 2.9097 -7.0114 H 0 0 0 0 0 0 -3.6642 1.0050 -5.6977 H 0 0 0 0 0 0 -4.5190 -0.0401 -3.7686 H 0 0 0 0 0 0 -3.5168 -1.1428 -4.7438 H 0 0 0 0 0 0 -3.8031 -1.4722 -3.0396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00873773 > -12.8215 > 0.000107376 > 1 > ZINC00873773-645 $$$$ ZINC00873777 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.1520 7.8893 0.9225 C 0 0 0 0 0 0 7.0445 7.0856 0.2729 C 0 0 0 0 0 0 6.7869 7.2204 -1.1049 C 0 0 0 0 0 0 5.7588 6.4684 -1.7010 C 0 0 0 0 0 0 4.9904 5.5821 -0.9212 C 0 0 0 0 0 0 5.2319 5.4280 0.4644 C 0 0 0 0 0 0 6.2710 6.1937 1.0452 C 0 0 0 0 0 0 4.4217 4.4928 1.2789 C 0 0 0 0 0 0 3.4108 3.7547 0.7288 N 0 0 0 0 0 0 2.9993 3.0897 1.8012 C 0 0 0 0 0 0 3.6943 3.4083 2.8942 N 0 0 0 0 0 0 3.5627 3.0353 3.8230 H 0 0 0 0 0 0 4.6377 4.3250 2.5830 N 0 0 0 0 0 0 1.6815 1.9247 1.8549 S 0 0 0 0 0 0 1.6093 1.4267 0.0911 C 0 0 1 0 0 0 1.6847 2.3255 -0.5212 H 0 0 0 0 0 0 2.7862 0.4962 -0.2598 C 0 0 0 0 0 0 0.2627 0.8013 -0.3113 C 0 0 0 0 0 0 0.1682 0.1902 -1.3739 O 0 0 0 0 0 0 -0.7547 0.9600 0.5528 N 0 0 0 0 0 0 -2.0971 0.5036 0.4621 C 0 0 0 0 0 0 -2.8229 0.3803 1.6623 C 0 0 0 0 0 0 -4.1620 -0.0482 1.6433 C 0 0 0 0 0 0 -4.8030 -0.3541 0.4240 C 0 0 0 0 0 0 -4.0833 -0.2299 -0.7980 C 0 0 0 0 0 0 -2.7410 0.2100 -0.7621 C 0 0 0 0 0 0 -4.6880 -0.5323 -2.1111 N 0 3 0 0 0 0 -4.4080 0.2067 -3.0492 O 0 0 0 0 0 0 -5.4241 -1.5088 -2.2093 O 0 5 0 0 0 0 -6.2605 -0.7871 0.4659 C 0 0 0 0 0 0 9.0849 7.3254 0.9060 H 0 0 0 0 0 0 8.3103 8.8317 0.3975 H 0 0 0 0 0 0 7.9080 8.1201 1.9599 H 0 0 0 0 0 0 7.3742 7.8976 -1.7086 H 0 0 0 0 0 0 5.5582 6.5696 -2.7578 H 0 0 0 0 0 0 4.2045 5.0114 -1.3945 H 0 0 0 0 0 0 6.4754 6.0917 2.1013 H 0 0 0 0 0 0 2.7461 -0.4274 0.3181 H 0 0 0 0 0 0 2.7778 0.2252 -1.3165 H 0 0 0 0 0 0 3.7447 0.9753 -0.0626 H 0 0 0 0 0 0 -0.4828 1.4096 1.4153 H 0 0 0 0 0 0 -2.3579 0.6076 2.6109 H 0 0 0 0 0 0 -4.6980 -0.1373 2.5774 H 0 0 0 0 0 0 -2.2190 0.3158 -1.7019 H 0 0 0 0 0 0 -6.3462 -1.8546 0.2598 H 0 0 0 0 0 0 -6.7063 -0.5986 1.4429 H 0 0 0 0 0 0 -6.8501 -0.2439 -0.2735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00873777 > 15_S_14_18_17_16 > 10.1219 > 9.9899e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC00873777-646 $$$$ ZINC00873799 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.5634 8.1823 2.3462 C 0 0 0 0 0 0 8.0443 7.6193 1.0391 C 0 0 0 0 0 0 8.5774 8.0704 -0.1843 C 0 0 0 0 0 0 8.0917 7.5509 -1.4004 C 0 0 0 0 0 0 7.0697 6.5796 -1.3928 C 0 0 0 0 0 0 6.5321 6.1141 -0.1686 C 0 0 0 0 0 0 7.0227 6.6480 1.0424 C 0 0 0 0 0 0 5.4916 5.1500 -0.0748 N 0 0 0 0 0 0 5.0059 4.3020 -0.9985 C 0 0 0 0 0 0 5.4159 4.2142 -2.1529 O 0 0 0 0 0 0 3.8665 3.3854 -0.5519 C 0 0 0 0 0 0 3.4611 3.4615 1.2294 S 0 0 0 0 0 0 2.1596 2.2812 1.2592 C 0 0 0 0 0 0 1.5369 1.9523 2.3914 N 0 0 0 0 0 0 1.7302 2.3207 3.3120 H 0 0 0 0 0 0 0.5818 1.0293 2.1348 N 0 0 0 0 0 0 0.7112 0.8700 0.8152 C 0 0 0 0 0 0 1.6795 1.6250 0.2101 N 0 0 0 0 0 0 -0.1447 -0.0719 0.0400 C 0 0 0 0 0 0 0.0605 -0.1916 -1.3577 C 0 0 0 0 0 0 -0.7120 -1.0618 -2.1505 C 0 0 0 0 0 0 -1.7184 -1.8407 -1.5569 C 0 0 0 0 0 0 -1.9451 -1.7437 -0.1737 C 0 0 0 0 0 0 -1.1728 -0.8735 0.6210 C 0 0 0 0 0 0 -1.4585 -0.8403 1.9570 O 0 0 0 0 0 0 8.6592 8.0403 -2.7169 C 0 0 0 0 0 0 7.9747 9.0510 2.6416 H 0 0 0 0 0 0 8.5047 7.4391 3.1419 H 0 0 0 0 0 0 9.6053 8.4896 2.2514 H 0 0 0 0 0 0 9.3577 8.8182 -0.1910 H 0 0 0 0 0 0 6.7068 6.2102 -2.3399 H 0 0 0 0 0 0 6.6184 6.3107 1.9856 H 0 0 0 0 0 0 5.0664 5.0416 0.8339 H 0 0 0 0 0 0 4.1330 2.3606 -0.8134 H 0 0 0 0 0 0 2.9798 3.6408 -1.1330 H 0 0 0 0 0 0 0.8281 0.3960 -1.8398 H 0 0 0 0 0 0 -0.5304 -1.1299 -3.2138 H 0 0 0 0 0 0 -2.3155 -2.5109 -2.1581 H 0 0 0 0 0 0 -2.7188 -2.3422 0.2853 H 0 0 0 0 0 0 -0.8830 -0.2272 2.4071 H 0 0 0 0 0 0 8.0646 8.8711 -3.0970 H 0 0 0 0 0 0 9.6888 8.3787 -2.5981 H 0 0 0 0 0 0 8.6519 7.2436 -3.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00873799 > 8.12687 > 5.55524e-05 > 1 > ZINC00873799-647 $$$$ ZINC00873976 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8542 2.6785 1.8044 C 0 0 0 0 0 0 -2.0909 2.6568 3.1182 C 0 0 0 0 0 0 -2.4841 3.5263 4.1561 C 0 0 0 0 0 0 -1.7989 3.5204 5.3837 C 0 0 0 0 0 0 -0.7093 2.6528 5.5762 C 0 0 0 0 0 0 -0.2979 1.7804 4.5474 C 0 0 0 0 0 0 -1.0076 1.7653 3.3169 C 0 0 0 0 0 0 -0.6198 0.9313 2.2389 N 0 0 0 0 0 0 -0.6832 -0.4087 2.1991 C 0 0 0 0 0 0 -0.9583 -1.1124 3.1680 O 0 0 0 0 0 0 -0.3605 -1.0648 0.8589 C 0 0 0 0 0 0 -0.7120 -0.0091 -0.5895 S 0 0 0 0 0 0 -0.2715 -1.1409 -1.8676 C 0 0 0 0 0 0 0.3660 -2.2974 -1.6724 N 0 0 0 0 0 0 0.5140 -2.8541 -2.9219 N 0 0 0 0 0 0 -0.0471 -1.9824 -3.7669 C 0 0 0 0 0 0 -0.5544 -0.8906 -3.1607 N 0 0 0 0 0 0 -1.2310 0.2642 -3.7276 C 0 0 0 0 0 0 -0.1091 -2.1909 -5.2515 C 0 0 0 0 0 0 0.5201 -3.4318 -5.6729 N 0 0 0 0 0 0 0.6454 -3.9294 -6.9139 C 0 0 0 0 0 0 0.1421 -3.2436 -8.0420 C 0 0 0 0 0 0 0.2915 -3.7953 -9.3295 C 0 0 0 0 0 0 0.9424 -5.0313 -9.4963 C 0 0 0 0 0 0 1.4450 -5.7174 -8.3758 C 0 0 0 0 0 0 1.2968 -5.1678 -7.0875 C 0 0 0 0 0 0 1.0848 -5.5592 -10.7339 F 0 0 0 0 0 0 0.9102 0.8914 4.7922 C 0 0 0 0 0 0 -3.2514 1.6877 1.5810 H 0 0 0 0 0 0 -3.6933 3.3734 1.8418 H 0 0 0 0 0 0 -2.2002 2.9832 0.9875 H 0 0 0 0 0 0 -3.3166 4.2008 4.0190 H 0 0 0 0 0 0 -2.1063 4.1853 6.1778 H 0 0 0 0 0 0 -0.1851 2.6640 6.5207 H 0 0 0 0 0 0 -0.4979 1.3750 1.3417 H 0 0 0 0 0 0 -0.9366 -1.9875 0.7768 H 0 0 0 0 0 0 0.6934 -1.3445 0.8615 H 0 0 0 0 0 0 -1.3560 0.1593 -4.8046 H 0 0 0 0 0 0 -2.2150 0.3714 -3.2699 H 0 0 0 0 0 0 -0.6477 1.1632 -3.5260 H 0 0 0 0 0 0 -1.1548 -2.1936 -5.5612 H 0 0 0 0 0 0 0.3832 -1.3516 -5.7440 H 0 0 0 0 0 0 0.8928 -3.9581 -4.8880 H 0 0 0 0 0 0 -0.3608 -2.2945 -7.9394 H 0 0 0 0 0 0 -0.0923 -3.2733 -10.1929 H 0 0 0 0 0 0 1.9438 -6.6657 -8.5079 H 0 0 0 0 0 0 1.6883 -5.7072 -6.2373 H 0 0 0 0 0 0 1.5342 0.8191 3.9018 H 0 0 0 0 0 0 1.5310 1.2833 5.5978 H 0 0 0 0 0 0 0.5881 -0.1114 5.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00873976 > -23.6311 > 6.36982e-05 > 1 > ZINC00873976-648 $$$$ ZINC00873977 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.1994 -5.1465 2.1182 C 0 0 0 0 0 0 4.5588 -4.9939 0.7489 C 0 0 0 0 0 0 4.7140 -6.0409 -0.1823 C 0 0 0 0 0 0 4.1292 -5.9528 -1.4561 C 0 0 0 0 0 0 3.3834 -4.8163 -1.8101 C 0 0 0 0 0 0 3.2258 -3.7486 -0.8955 C 0 0 0 0 0 0 3.8151 -3.8370 0.3940 C 0 0 0 0 0 0 3.6386 -2.6852 1.3804 C 0 0 0 0 0 0 2.4507 -2.5953 -1.2006 N 0 0 0 0 0 0 2.1020 -2.0711 -2.3882 C 0 0 0 0 0 0 2.4076 -2.5454 -3.4792 O 0 0 0 0 0 0 1.2686 -0.7905 -2.3433 C 0 0 0 0 0 0 1.2675 0.0624 -0.7259 S 0 0 0 0 0 0 0.2667 1.4521 -1.1466 C 0 0 0 0 0 0 -0.3856 1.5984 -2.3021 N 0 0 0 0 0 0 -1.0370 2.8068 -2.2094 N 0 0 0 0 0 0 -0.7223 3.2872 -1.0016 C 0 0 0 0 0 0 0.0914 2.4794 -0.2929 N 0 0 0 0 0 0 0.6463 2.6480 1.0400 C 0 0 0 0 0 0 -1.2240 4.6001 -0.4764 C 0 0 0 0 0 0 -2.0998 5.2842 -1.4134 N 0 0 0 0 0 0 -2.7202 6.4668 -1.2717 C 0 0 0 0 0 0 -2.5821 7.2404 -0.0976 C 0 0 0 0 0 0 -3.2476 8.4766 0.0169 C 0 0 0 0 0 0 -4.0521 8.9451 -1.0378 C 0 0 0 0 0 0 -4.1922 8.1781 -2.2086 C 0 0 0 0 0 0 -3.5278 6.9417 -2.3254 C 0 0 0 0 0 0 -4.6904 10.1328 -0.9255 F 0 0 0 0 0 0 5.9871 -4.4054 2.2556 H 0 0 0 0 0 0 4.4565 -5.0231 2.9064 H 0 0 0 0 0 0 5.6476 -6.1329 2.2411 H 0 0 0 0 0 0 5.2807 -6.9241 0.0754 H 0 0 0 0 0 0 4.2460 -6.7605 -2.1635 H 0 0 0 0 0 0 2.9314 -4.7904 -2.7902 H 0 0 0 0 0 0 2.6158 -2.6703 1.7573 H 0 0 0 0 0 0 4.3081 -2.7420 2.2361 H 0 0 0 0 0 0 3.8422 -1.7302 0.8953 H 0 0 0 0 0 0 2.1756 -2.0294 -0.4126 H 0 0 0 0 0 0 0.2449 -1.0428 -2.6215 H 0 0 0 0 0 0 1.6475 -0.1088 -3.1060 H 0 0 0 0 0 0 0.3562 3.6056 1.4703 H 0 0 0 0 0 0 0.2876 1.8473 1.6875 H 0 0 0 0 0 0 1.7347 2.6017 0.9903 H 0 0 0 0 0 0 -1.7618 4.4221 0.4556 H 0 0 0 0 0 0 -0.3679 5.2375 -0.2519 H 0 0 0 0 0 0 -2.2228 4.7603 -2.2751 H 0 0 0 0 0 0 -1.9707 6.9021 0.7247 H 0 0 0 0 0 0 -3.1437 9.0694 0.9131 H 0 0 0 0 0 0 -4.8104 8.5410 -3.0159 H 0 0 0 0 0 0 -3.6456 6.3646 -3.2311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00873977 > -23.1576 > 8.66864e-05 > 1 > ZINC00873977-649 $$$$ ZINC00873982 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9275 -7.2019 -0.9600 C 0 0 0 0 0 0 3.6878 -5.9861 -0.0887 C 0 0 0 0 0 0 4.1300 -5.9735 1.2477 C 0 0 0 0 0 0 3.8974 -4.8450 2.0542 C 0 0 0 0 0 0 3.2252 -3.7194 1.5335 C 0 0 0 0 0 0 2.7839 -3.7204 0.1867 C 0 0 0 0 0 0 3.0129 -4.8660 -0.6137 C 0 0 0 0 0 0 2.0923 -2.5712 -0.2864 N 0 0 0 0 0 0 1.8443 -2.1570 -1.5408 C 0 0 0 0 0 0 2.1921 -2.7524 -2.5572 O 0 0 0 0 0 0 1.0748 -0.8432 -1.6792 C 0 0 0 0 0 0 0.9651 0.1442 -0.1439 S 0 0 0 0 0 0 0.0730 1.5310 -0.7693 C 0 0 0 0 0 0 -0.4490 1.6104 -1.9953 N 0 0 0 0 0 0 -1.0545 2.8441 -2.0611 N 0 0 0 0 0 0 -0.8465 3.4051 -0.8650 C 0 0 0 0 0 0 -0.1460 2.6266 -0.0165 N 0 0 0 0 0 0 0.2744 2.8781 1.3521 C 0 0 0 0 0 0 -1.3435 4.7712 -0.4936 C 0 0 0 0 0 0 -2.0859 5.4117 -1.5668 N 0 0 0 0 0 0 -2.6662 6.6227 -1.5790 C 0 0 0 0 0 0 -2.6184 7.4790 -0.4562 C 0 0 0 0 0 0 -3.2384 8.7429 -0.5041 C 0 0 0 0 0 0 -3.9072 9.1570 -1.6705 C 0 0 0 0 0 0 -3.9571 8.3075 -2.7907 C 0 0 0 0 0 0 -3.3380 7.0433 -2.7451 C 0 0 0 0 0 0 -4.5020 10.3714 -1.7141 F 0 0 0 0 0 0 2.9919 -2.5170 2.4331 C 0 0 0 0 0 0 3.0601 -7.8616 -0.9319 H 0 0 0 0 0 0 4.1010 -6.9065 -1.9955 H 0 0 0 0 0 0 4.7987 -7.7627 -0.6206 H 0 0 0 0 0 0 4.6458 -6.8287 1.6602 H 0 0 0 0 0 0 4.2405 -4.8512 3.0784 H 0 0 0 0 0 0 2.6696 -4.9087 -1.6363 H 0 0 0 0 0 0 1.7907 -1.9182 0.4203 H 0 0 0 0 0 0 0.0700 -1.0754 -2.0335 H 0 0 0 0 0 0 1.5561 -0.2456 -2.4544 H 0 0 0 0 0 0 -0.0212 3.8741 1.6793 H 0 0 0 0 0 0 -0.1801 2.1403 2.0139 H 0 0 0 0 0 0 1.3595 2.7943 1.4214 H 0 0 0 0 0 0 -1.9833 4.6842 0.3854 H 0 0 0 0 0 0 -0.4891 5.3934 -0.2250 H 0 0 0 0 0 0 -2.1409 4.8276 -2.3961 H 0 0 0 0 0 0 -2.1115 7.1837 0.4495 H 0 0 0 0 0 0 -3.2033 9.3989 0.3525 H 0 0 0 0 0 0 -4.4712 8.6288 -3.6840 H 0 0 0 0 0 0 -3.3852 6.4028 -3.6138 H 0 0 0 0 0 0 1.9241 -2.3448 2.5703 H 0 0 0 0 0 0 3.4362 -2.6647 3.4176 H 0 0 0 0 0 0 3.4384 -1.6224 1.9976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00873982 > -23.1885 > 8.42081e-05 > 1 > ZINC00873982-650 $$$$ ZINC00873985 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5950 3.1005 -0.8269 C 0 0 0 0 0 0 1.1095 1.7115 -0.5105 C 0 0 0 0 0 0 1.1201 1.2466 0.8193 C 0 0 0 0 0 0 1.5994 -0.0435 1.1176 C 0 0 0 0 0 0 2.0713 -0.8881 0.0838 C 0 0 0 0 0 0 2.0676 -0.4104 -1.2443 C 0 0 0 0 0 0 1.5881 0.8796 -1.5417 C 0 0 0 0 0 0 2.5848 -2.1959 0.2995 N 0 0 0 0 0 0 2.4966 -2.9980 1.3752 C 0 0 0 0 0 0 1.9119 -2.7098 2.4161 O 0 0 0 0 0 0 3.1770 -4.3629 1.2649 C 0 0 0 0 0 0 3.7399 -4.8070 -0.4169 S 0 0 0 0 0 0 4.3942 -6.4099 -0.0785 C 0 0 0 0 0 0 4.4968 -6.9463 1.1400 N 0 0 0 0 0 0 5.0600 -8.1884 0.9539 N 0 0 0 0 0 0 5.2606 -8.2896 -0.3597 C 0 0 0 0 0 0 4.8493 -7.2131 -1.0598 N 0 0 0 0 0 0 4.8860 -6.9711 -2.4932 C 0 0 0 0 0 0 5.8487 -9.5014 -1.0081 C 0 0 0 0 0 0 4.8283 -10.3980 -1.5307 N 0 0 0 0 0 0 5.0118 -11.5130 -2.2581 C 0 0 0 0 0 0 6.2910 -11.9016 -2.7165 C 0 0 0 0 0 0 6.4429 -13.0768 -3.4781 C 0 0 0 0 0 0 5.3216 -13.8685 -3.7855 C 0 0 0 0 0 0 4.0465 -13.4863 -3.3309 C 0 0 0 0 0 0 3.8919 -12.3118 -2.5690 C 0 0 0 0 0 0 5.4694 -14.9962 -4.5180 F 0 0 0 0 0 0 0.1783 3.1428 -1.8336 H 0 0 0 0 0 0 -0.1884 3.3933 -0.1271 H 0 0 0 0 0 0 1.4056 3.8263 -0.7587 H 0 0 0 0 0 0 0.7629 1.8766 1.6211 H 0 0 0 0 0 0 1.6000 -0.3578 2.1502 H 0 0 0 0 0 0 2.4290 -1.0316 -2.0506 H 0 0 0 0 0 0 1.5900 1.2269 -2.5647 H 0 0 0 0 0 0 3.0548 -2.6258 -0.4835 H 0 0 0 0 0 0 4.0290 -4.3721 1.9455 H 0 0 0 0 0 0 2.4779 -5.1214 1.6194 H 0 0 0 0 0 0 5.7638 -6.3742 -2.7405 H 0 0 0 0 0 0 4.9239 -7.9120 -3.0422 H 0 0 0 0 0 0 3.9901 -6.4338 -2.8051 H 0 0 0 0 0 0 6.5238 -9.1858 -1.8040 H 0 0 0 0 0 0 6.4517 -10.0333 -0.2704 H 0 0 0 0 0 0 3.9157 -10.2575 -1.1171 H 0 0 0 0 0 0 7.1685 -11.3144 -2.4934 H 0 0 0 0 0 0 7.4196 -13.3754 -3.8282 H 0 0 0 0 0 0 3.1887 -14.0973 -3.5685 H 0 0 0 0 0 0 2.9049 -12.0344 -2.2292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00873985 > -20.0391 > 0.000110737 > 1 > ZINC00873985-651 $$$$ ZINC00873988 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4650 2.0286 -2.9168 C 0 0 0 0 0 0 0.1795 2.3161 -1.4571 C 0 0 0 0 0 0 -0.3975 1.3230 -0.6411 C 0 0 0 0 0 0 -0.6613 1.5938 0.7143 C 0 0 0 0 0 0 -0.3551 2.8557 1.2586 C 0 0 0 0 0 0 0.2145 3.8648 0.4450 C 0 0 0 0 0 0 0.4838 3.5803 -0.9115 C 0 0 0 0 0 0 0.5662 5.1591 0.9158 N 0 0 0 0 0 0 0.2247 5.7943 2.0508 C 0 0 0 0 0 0 -0.5022 5.3255 2.9227 O 0 0 0 0 0 0 0.7909 7.2019 2.2410 C 0 0 0 0 0 0 1.6207 7.9029 0.7702 S 0 0 0 0 0 0 2.0634 9.4795 1.4252 C 0 0 0 0 0 0 1.8754 9.8582 2.6915 N 0 0 0 0 0 0 2.3609 11.1432 2.7700 N 0 0 0 0 0 0 2.8024 11.4309 1.5409 C 0 0 0 0 0 0 2.6412 10.4247 0.6585 N 0 0 0 0 0 0 2.9897 10.3526 -0.7508 C 0 0 0 0 0 0 3.4209 12.7466 1.1702 C 0 0 0 0 0 0 3.4966 13.6693 2.2910 N 0 0 0 0 0 0 3.9864 14.9195 2.3168 C 0 0 0 0 0 0 4.5295 15.5269 1.1627 C 0 0 0 0 0 0 5.0346 16.8403 1.2262 C 0 0 0 0 0 0 4.9999 17.5517 2.4394 C 0 0 0 0 0 0 4.4600 16.9506 3.5910 C 0 0 0 0 0 0 3.9543 15.6375 3.5299 C 0 0 0 0 0 0 5.4857 18.8131 2.4980 F 0 0 0 0 0 0 -0.3801 2.3367 -3.5328 H 0 0 0 0 0 0 1.3514 2.5667 -3.2537 H 0 0 0 0 0 0 0.6375 0.9641 -3.0788 H 0 0 0 0 0 0 -0.6387 0.3513 -1.0479 H 0 0 0 0 0 0 -1.0991 0.8318 1.3423 H 0 0 0 0 0 0 -0.5626 3.0210 2.3049 H 0 0 0 0 0 0 0.9225 4.3366 -1.5458 H 0 0 0 0 0 0 1.1252 5.7235 0.2933 H 0 0 0 0 0 0 -0.0266 7.8603 2.5377 H 0 0 0 0 0 0 1.4947 7.1733 3.0735 H 0 0 0 0 0 0 3.4245 11.2887 -1.0986 H 0 0 0 0 0 0 3.7110 9.5498 -0.9069 H 0 0 0 0 0 0 2.0947 10.1424 -1.3373 H 0 0 0 0 0 0 4.4247 12.5654 0.7840 H 0 0 0 0 0 0 2.8316 13.1977 0.3710 H 0 0 0 0 0 0 3.1131 13.2696 3.1426 H 0 0 0 0 0 0 4.5671 15.0015 0.2209 H 0 0 0 0 0 0 5.4501 17.3066 0.3457 H 0 0 0 0 0 0 4.4350 17.4998 4.5201 H 0 0 0 0 0 0 3.5430 15.1901 4.4230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00873988 > -19.1698 > 0.000120227 > 1 > ZINC00873988-652 $$$$ ZINC00873991 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9934 -12.0725 0.2145 C 0 0 0 0 0 0 1.8590 -12.9977 0.6232 C 0 0 0 0 0 0 2.0859 -14.3902 0.6489 C 0 0 0 0 0 0 1.0563 -15.2731 1.0221 C 0 0 0 0 0 0 -0.2064 -14.7660 1.3761 C 0 0 0 0 0 0 -0.4415 -13.3786 1.3541 C 0 0 0 0 0 0 0.5847 -12.4815 0.9695 C 0 0 0 0 0 0 0.4115 -11.0701 0.9470 N 0 0 0 0 0 0 -0.7093 -10.3285 0.9236 C 0 0 0 0 0 0 -1.8501 -10.7836 0.9272 O 0 0 0 0 0 0 -0.5167 -8.8124 0.8860 C 0 0 0 0 0 0 1.1833 -8.2669 0.4900 S 0 0 0 0 0 0 0.9264 -6.5222 0.5104 C 0 0 0 0 0 0 -0.2054 -5.9239 0.8882 N 0 0 0 0 0 0 0.0269 -4.5742 0.7561 N 0 0 0 0 0 0 1.2835 -4.4731 0.3095 C 0 0 0 0 0 0 1.8944 -5.6623 0.1382 N 0 0 0 0 0 0 3.2392 -5.9644 -0.3236 C 0 0 0 0 0 0 1.9580 -3.1635 0.0246 C 0 0 0 0 0 0 1.1050 -2.0188 0.2992 N 0 0 0 0 0 0 1.3829 -0.7125 0.1586 C 0 0 0 0 0 0 0.3898 0.2332 0.4865 C 0 0 0 0 0 0 0.6491 1.6109 0.3504 C 0 0 0 0 0 0 1.9026 2.0491 -0.1141 C 0 0 0 0 0 0 2.8974 1.1102 -0.4429 C 0 0 0 0 0 0 2.6404 -0.2681 -0.3076 C 0 0 0 0 0 0 2.1518 3.3724 -0.2448 F 0 0 0 0 0 0 3.2595 -11.4086 1.0374 H 0 0 0 0 0 0 3.8851 -12.6350 -0.0631 H 0 0 0 0 0 0 2.7015 -11.4671 -0.6442 H 0 0 0 0 0 0 3.0526 -14.7918 0.3819 H 0 0 0 0 0 0 1.2354 -16.3385 1.0396 H 0 0 0 0 0 0 -0.9985 -15.4399 1.6683 H 0 0 0 0 0 0 -1.4195 -13.0262 1.6448 H 0 0 0 0 0 0 1.2564 -10.5244 0.8717 H 0 0 0 0 0 0 -0.8098 -8.4099 1.8562 H 0 0 0 0 0 0 -1.2054 -8.3989 0.1480 H 0 0 0 0 0 0 3.7860 -6.4849 0.4632 H 0 0 0 0 0 0 3.1869 -6.6076 -1.2027 H 0 0 0 0 0 0 3.7798 -5.0561 -0.5864 H 0 0 0 0 0 0 2.2591 -3.1455 -1.0235 H 0 0 0 0 0 0 2.8605 -3.0946 0.6330 H 0 0 0 0 0 0 0.1874 -2.2968 0.6351 H 0 0 0 0 0 0 -0.5778 -0.0871 0.8445 H 0 0 0 0 0 0 -0.1118 2.3344 0.6017 H 0 0 0 0 0 0 3.8574 1.4523 -0.7990 H 0 0 0 0 0 0 3.4191 -0.9689 -0.5661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00873991 > -22.8001 > 0.000114227 > 1 > ZINC00873991-653 $$$$ ZINC00874007 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4615 -7.4350 0.0593 C 0 0 0 0 0 0 3.4216 -7.6498 -0.9343 N 0 0 0 0 0 0 3.0882 -8.7746 -1.5989 C 0 0 0 0 0 0 2.0871 -8.6142 -2.4637 N 0 0 0 0 0 0 1.7145 -7.2943 -2.3463 N 0 0 0 0 0 0 2.5301 -6.7689 -1.4288 C 0 0 0 0 0 0 2.4828 -5.0902 -0.8882 S 0 0 0 0 0 0 1.0316 -4.5189 -1.8429 C 0 0 0 0 0 0 0.6495 -3.0553 -1.6187 C 0 0 0 0 0 0 -0.3966 -2.6346 -2.1051 O 0 0 0 0 0 0 1.5008 -2.3184 -0.8833 N 0 0 0 0 0 0 1.4362 -0.9512 -0.5000 C 0 0 0 0 0 0 0.5728 -0.0028 -1.0970 C 0 0 0 0 0 0 0.5844 1.3374 -0.6660 C 0 0 0 0 0 0 1.4525 1.7630 0.3573 C 0 0 0 0 0 0 2.3229 0.8152 0.9483 C 0 0 0 0 0 0 2.3138 -0.5261 0.5188 C 0 0 0 0 0 0 1.3940 3.0924 0.7132 O 0 0 0 0 0 0 2.2494 3.5470 1.7513 C 0 0 0 0 0 0 3.8082 -10.0710 -1.4098 C 0 0 0 0 0 0 5.0364 -10.1388 -2.1877 N 0 0 0 0 0 0 5.9669 -11.1083 -2.1667 C 0 0 0 0 0 0 5.9056 -12.1804 -1.2480 C 0 0 0 0 0 0 6.9011 -13.1770 -1.2559 C 0 0 0 0 0 0 7.9606 -13.1088 -2.1787 C 0 0 0 0 0 0 8.0255 -12.0441 -3.0956 C 0 0 0 0 0 0 7.0313 -11.0465 -3.0898 C 0 0 0 0 0 0 8.9163 -14.0663 -2.1840 F 0 0 0 0 0 0 4.0302 -7.4960 1.0584 H 0 0 0 0 0 0 5.2488 -8.1824 -0.0393 H 0 0 0 0 0 0 4.9109 -6.4510 -0.0757 H 0 0 0 0 0 0 0.1702 -5.1379 -1.5892 H 0 0 0 0 0 0 1.2220 -4.6591 -2.9075 H 0 0 0 0 0 0 2.2792 -2.8497 -0.5214 H 0 0 0 0 0 0 -0.1050 -0.2732 -1.8923 H 0 0 0 0 0 0 -0.0819 2.0503 -1.1289 H 0 0 0 0 0 0 3.0085 1.0919 1.7338 H 0 0 0 0 0 0 2.9880 -1.2278 0.9872 H 0 0 0 0 0 0 3.2999 3.4194 1.4866 H 0 0 0 0 0 0 2.0788 4.6106 1.9175 H 0 0 0 0 0 0 2.0466 3.0301 2.6902 H 0 0 0 0 0 0 4.0196 -10.2083 -0.3490 H 0 0 0 0 0 0 3.1460 -10.8844 -1.7109 H 0 0 0 0 0 0 5.0623 -9.4863 -2.9604 H 0 0 0 0 0 0 5.1030 -12.2589 -0.5309 H 0 0 0 0 0 0 6.8550 -13.9971 -0.5553 H 0 0 0 0 0 0 8.8401 -11.9963 -3.8026 H 0 0 0 0 0 0 7.0985 -10.2365 -3.8013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00874007 > -19.5895 > 9.42117e-05 > 1 > ZINC00874007-654 $$$$ ZINC00874009 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6587 -5.4776 1.3251 C 0 0 0 0 0 0 2.0004 -5.5754 0.7730 N 0 0 0 0 0 0 2.9015 -4.6032 0.5266 C 0 0 0 0 0 0 4.0402 -5.0446 -0.0067 N 0 0 0 0 0 0 3.8920 -6.4102 -0.0985 N 0 0 0 0 0 0 2.6720 -6.6739 0.3765 C 0 0 0 0 0 0 1.9667 -8.2858 0.4944 S 0 0 0 0 0 0 3.3446 -9.2605 -0.2081 C 0 0 0 0 0 0 3.0984 -10.7682 -0.2830 C 0 0 0 0 0 0 3.9661 -11.4852 -0.7747 O 0 0 0 0 0 0 1.9279 -11.2107 0.2043 N 0 0 0 0 0 0 1.3849 -12.5196 0.2912 C 0 0 0 0 0 0 2.0509 -13.6904 -0.1453 C 0 0 0 0 0 0 1.4311 -14.9467 -0.0171 C 0 0 0 0 0 0 0.1465 -15.0433 0.5460 C 0 0 0 0 0 0 -0.5205 -13.8833 0.9823 C 0 0 0 0 0 0 0.0932 -12.6114 0.8588 C 0 0 0 0 0 0 -0.4979 -11.4301 1.2641 O 0 0 0 0 0 0 -1.7958 -11.4900 1.8370 C 0 0 0 0 0 0 2.6263 -3.1578 0.7905 C 0 0 0 0 0 0 1.8602 -2.5371 -0.2800 N 0 0 0 0 0 0 1.3583 -1.2909 -0.3127 C 0 0 0 0 0 0 0.7418 -0.8390 -1.4978 C 0 0 0 0 0 0 0.2032 0.4605 -1.5674 C 0 0 0 0 0 0 0.2786 1.3151 -0.4527 C 0 0 0 0 0 0 0.8930 0.8709 0.7321 C 0 0 0 0 0 0 1.4322 -0.4284 0.8044 C 0 0 0 0 0 0 -0.2398 2.5629 -0.5198 F 0 0 0 0 0 0 -0.0040 -6.1841 0.8248 H 0 0 0 0 0 0 0.6846 -5.7071 2.3904 H 0 0 0 0 0 0 0.2546 -4.4754 1.1821 H 0 0 0 0 0 0 3.5596 -8.9023 -1.2155 H 0 0 0 0 0 0 4.2426 -9.0936 0.3879 H 0 0 0 0 0 0 1.3214 -10.4884 0.5698 H 0 0 0 0 0 0 3.0371 -13.6547 -0.5813 H 0 0 0 0 0 0 1.9454 -15.8358 -0.3525 H 0 0 0 0 0 0 -0.3279 -16.0091 0.6436 H 0 0 0 0 0 0 -1.5044 -13.9983 1.4091 H 0 0 0 0 0 0 -1.8017 -12.0875 2.7497 H 0 0 0 0 0 0 -2.1188 -10.4831 2.1011 H 0 0 0 0 0 0 -2.5241 -11.8953 1.1333 H 0 0 0 0 0 0 3.5785 -2.6364 0.9010 H 0 0 0 0 0 0 2.0997 -3.0645 1.7407 H 0 0 0 0 0 0 1.8991 -3.0467 -1.1532 H 0 0 0 0 0 0 0.6740 -1.4809 -2.3639 H 0 0 0 0 0 0 -0.2687 0.8059 -2.4750 H 0 0 0 0 0 0 0.9496 1.5313 1.5844 H 0 0 0 0 0 0 1.9001 -0.7424 1.7248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00874009 > -23.6415 > 8.3176e-05 > 1 > ZINC00874009-655 $$$$ ZINC00874574 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4481 3.8707 -0.5344 C 0 0 0 0 0 0 3.4483 2.8635 -1.0633 C 0 0 0 0 0 0 2.7373 3.1283 -2.2501 C 0 0 0 0 0 0 1.8108 2.1876 -2.7383 C 0 0 0 0 0 0 1.5736 0.9759 -2.0615 C 0 0 0 0 0 0 2.2907 0.7244 -0.8648 C 0 0 0 0 0 0 3.2226 1.6591 -0.3683 C 0 0 0 0 0 0 2.0558 -0.4798 -0.1769 C 0 0 0 0 0 0 1.1153 -1.3979 -0.6935 C 0 0 0 0 0 0 0.4700 -1.0583 -1.9019 C 0 0 0 0 0 0 -0.4153 -1.9274 -2.4570 O 0 0 0 0 0 0 0.6842 0.0932 -2.5565 N 0 0 0 0 0 0 -0.1896 -2.8195 -2.2592 H 0 0 0 0 0 0 0.7877 -2.7166 0.0147 C 0 0 0 0 0 0 1.2985 -2.8758 1.3906 N 0 0 0 0 0 0 0.5328 -2.1045 2.3876 C 0 0 0 0 0 0 -0.5134 -2.9590 3.1180 C 0 0 0 0 0 0 0.0700 -3.4643 4.3009 O 0 0 0 0 0 0 2.4940 -3.4843 1.6908 C 0 0 0 0 0 0 3.6968 -3.8227 0.5732 S 0 0 0 0 0 0 2.5238 -3.8450 3.0027 N 0 0 0 0 0 0 3.5584 -4.4471 3.7656 C 0 0 0 0 0 0 4.1726 -5.6643 3.3882 C 0 0 0 0 0 0 5.1578 -6.2453 4.2105 C 0 0 0 0 0 0 5.5193 -5.6276 5.4218 C 0 0 0 0 0 0 4.8906 -4.4320 5.8158 C 0 0 0 0 0 0 3.9060 -3.8483 4.9948 C 0 0 0 0 0 0 6.4630 -6.1881 6.2129 F 0 0 0 0 0 0 4.8758 4.4600 -1.3461 H 0 0 0 0 0 0 3.9628 4.5515 0.1653 H 0 0 0 0 0 0 5.2675 3.3711 -0.0166 H 0 0 0 0 0 0 2.8994 4.0493 -2.7917 H 0 0 0 0 0 0 1.2664 2.3831 -3.6488 H 0 0 0 0 0 0 3.7654 1.4517 0.5421 H 0 0 0 0 0 0 2.5971 -0.6864 0.7327 H 0 0 0 0 0 0 -0.2985 -2.8113 0.0536 H 0 0 0 0 0 0 1.1199 -3.5434 -0.6149 H 0 0 0 0 0 0 1.1906 -1.5866 3.0884 H 0 0 0 0 0 0 0.0075 -1.3049 1.8624 H 0 0 0 0 0 0 -1.3633 -2.3348 3.3997 H 0 0 0 0 0 0 -0.8999 -3.7646 2.4908 H 0 0 0 0 0 0 -0.6036 -3.8938 4.8136 H 0 0 0 0 0 0 1.6956 -3.5717 3.5345 H 0 0 0 0 0 0 3.8963 -6.1603 2.4691 H 0 0 0 0 0 0 5.6355 -7.1677 3.9161 H 0 0 0 0 0 0 5.1648 -3.9677 6.7513 H 0 0 0 0 0 0 3.4239 -2.9350 5.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00874574 > -27.1128 > 9.97206e-05 > 1 > ZINC00874574-656 $$$$ ZINC00874574 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4481 3.8707 -0.5344 C 0 0 0 0 0 0 3.4483 2.8635 -1.0633 C 0 0 0 0 0 0 2.7373 3.1283 -2.2501 C 0 0 0 0 0 0 1.8108 2.1876 -2.7383 C 0 0 0 0 0 0 1.5736 0.9759 -2.0615 C 0 0 0 0 0 0 2.2907 0.7244 -0.8648 C 0 0 0 0 0 0 3.2226 1.6591 -0.3683 C 0 0 0 0 0 0 2.0558 -0.4798 -0.1769 C 0 0 0 0 0 0 1.1153 -1.3979 -0.6935 C 0 0 0 0 0 0 0.4700 -1.0583 -1.9019 C 0 0 0 0 0 0 -0.4153 -1.9274 -2.4570 O 0 0 0 0 0 0 0.6842 0.0932 -2.5565 N 0 0 0 0 0 0 -0.1896 -2.8195 -2.2592 H 0 0 0 0 0 0 0.7877 -2.7166 0.0147 C 0 0 0 0 0 0 1.2985 -2.8758 1.3906 N 0 0 0 0 0 0 0.5328 -2.1045 2.3876 C 0 0 0 0 0 0 -0.5134 -2.9590 3.1180 C 0 0 0 0 0 0 0.0700 -3.4643 4.3009 O 0 0 0 0 0 0 2.4940 -3.4843 1.6908 C 0 0 0 0 0 0 3.6968 -3.8227 0.5732 S 0 0 0 0 0 0 2.5238 -3.8450 3.0027 N 0 0 0 0 0 0 3.5584 -4.4471 3.7656 C 0 0 0 0 0 0 4.1726 -5.6643 3.3882 C 0 0 0 0 0 0 5.1578 -6.2453 4.2105 C 0 0 0 0 0 0 5.5193 -5.6276 5.4218 C 0 0 0 0 0 0 4.8906 -4.4320 5.8158 C 0 0 0 0 0 0 3.9060 -3.8483 4.9948 C 0 0 0 0 0 0 6.4630 -6.1881 6.2129 F 0 0 0 0 0 0 4.8758 4.4600 -1.3461 H 0 0 0 0 0 0 3.9628 4.5515 0.1653 H 0 0 0 0 0 0 5.2675 3.3711 -0.0166 H 0 0 0 0 0 0 2.8994 4.0493 -2.7917 H 0 0 0 0 0 0 1.2664 2.3831 -3.6488 H 0 0 0 0 0 0 3.7654 1.4517 0.5421 H 0 0 0 0 0 0 2.5971 -0.6864 0.7327 H 0 0 0 0 0 0 -0.2985 -2.8113 0.0536 H 0 0 0 0 0 0 1.1199 -3.5434 -0.6149 H 0 0 0 0 0 0 1.1906 -1.5866 3.0884 H 0 0 0 0 0 0 0.0075 -1.3049 1.8624 H 0 0 0 0 0 0 -1.3633 -2.3348 3.3997 H 0 0 0 0 0 0 -0.8999 -3.7646 2.4908 H 0 0 0 0 0 0 -0.6036 -3.8938 4.8136 H 0 0 0 0 0 0 1.6956 -3.5717 3.5345 H 0 0 0 0 0 0 3.8963 -6.1603 2.4691 H 0 0 0 0 0 0 5.6355 -7.1677 3.9161 H 0 0 0 0 0 0 5.1648 -3.9677 6.7513 H 0 0 0 0 0 0 3.4239 -2.9350 5.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00874574 > -27.1128 > 9.97206e-05 > 1 > ZINC00874574-657 $$$$ ZINC00874580 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.8281 3.3267 -1.5090 C 0 0 0 0 0 0 4.4385 3.7252 -1.0012 C 0 0 0 0 0 0 3.3751 2.7304 -1.4239 C 0 0 0 0 0 0 2.6022 2.9644 -2.5785 C 0 0 0 0 0 0 1.6228 2.0316 -2.9699 C 0 0 0 0 0 0 1.3957 0.8562 -2.2289 C 0 0 0 0 0 0 2.1784 0.6329 -1.0683 C 0 0 0 0 0 0 3.1625 1.5603 -0.6685 C 0 0 0 0 0 0 1.9567 -0.5362 -0.3183 C 0 0 0 0 0 0 0.9635 -1.4478 -0.7384 C 0 0 0 0 0 0 0.2531 -1.1387 -1.9182 C 0 0 0 0 0 0 -0.6866 -2.0043 -2.3818 O 0 0 0 0 0 0 0.4553 -0.0205 -2.6318 N 0 0 0 0 0 0 -0.4711 -2.8938 -2.1621 H 0 0 0 0 0 0 0.6476 -2.7281 0.0420 C 0 0 0 0 0 0 1.2435 -2.8495 1.3872 N 0 0 0 0 0 0 0.5643 -2.0207 2.4005 C 0 0 0 0 0 0 -0.4519 -2.8184 3.2306 C 0 0 0 0 0 0 0.1957 -3.2938 4.3923 O 0 0 0 0 0 0 2.4410 -3.4784 1.6330 C 0 0 0 0 0 0 3.5584 -3.8921 0.4539 S 0 0 0 0 0 0 2.5486 -3.7894 2.9535 N 0 0 0 0 0 0 3.6165 -4.3895 3.6708 C 0 0 0 0 0 0 4.1741 -5.6366 3.3034 C 0 0 0 0 0 0 5.1971 -6.2119 4.0823 C 0 0 0 0 0 0 5.6533 -5.5580 5.2415 C 0 0 0 0 0 0 5.0818 -4.3315 5.6273 C 0 0 0 0 0 0 4.0595 -3.7533 4.8495 C 0 0 0 0 0 0 6.6335 -6.1129 5.9912 F 0 0 0 0 0 0 6.1242 2.3513 -1.1219 H 0 0 0 0 0 0 5.8470 3.2721 -2.5979 H 0 0 0 0 0 0 6.5804 4.0515 -1.1979 H 0 0 0 0 0 0 4.1776 4.7172 -1.3725 H 0 0 0 0 0 0 4.4467 3.8001 0.0870 H 0 0 0 0 0 0 2.7599 3.8548 -3.1701 H 0 0 0 0 0 0 1.0307 2.2043 -3.8549 H 0 0 0 0 0 0 3.7591 1.3740 0.2122 H 0 0 0 0 0 0 2.5480 -0.7211 0.5643 H 0 0 0 0 0 0 -0.4358 -2.7892 0.1546 H 0 0 0 0 0 0 0.9155 -3.5879 -0.5738 H 0 0 0 0 0 0 1.2794 -1.4946 3.0360 H 0 0 0 0 0 0 0.0253 -1.2277 1.8793 H 0 0 0 0 0 0 -1.2661 -2.1614 3.5417 H 0 0 0 0 0 0 -0.8982 -3.6367 2.6622 H 0 0 0 0 0 0 -0.4529 -3.6854 4.9642 H 0 0 0 0 0 0 1.7643 -3.4737 3.5267 H 0 0 0 0 0 0 3.8253 -6.1599 2.4251 H 0 0 0 0 0 0 5.6315 -7.1577 3.7947 H 0 0 0 0 0 0 5.4288 -3.8390 6.5233 H 0 0 0 0 0 0 3.6221 -2.8157 5.1608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00874580 > -27.9251 > 7.52152e-05 > 1 > ZINC00874580-658 $$$$ ZINC00874580 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.8281 3.3267 -1.5090 C 0 0 0 0 0 0 4.4385 3.7252 -1.0012 C 0 0 0 0 0 0 3.3751 2.7304 -1.4239 C 0 0 0 0 0 0 2.6022 2.9644 -2.5785 C 0 0 0 0 0 0 1.6228 2.0316 -2.9699 C 0 0 0 0 0 0 1.3957 0.8562 -2.2289 C 0 0 0 0 0 0 2.1784 0.6329 -1.0683 C 0 0 0 0 0 0 3.1625 1.5603 -0.6685 C 0 0 0 0 0 0 1.9567 -0.5362 -0.3183 C 0 0 0 0 0 0 0.9635 -1.4478 -0.7384 C 0 0 0 0 0 0 0.2531 -1.1387 -1.9182 C 0 0 0 0 0 0 -0.6866 -2.0043 -2.3818 O 0 0 0 0 0 0 0.4553 -0.0205 -2.6318 N 0 0 0 0 0 0 -0.4711 -2.8938 -2.1621 H 0 0 0 0 0 0 0.6476 -2.7281 0.0420 C 0 0 0 0 0 0 1.2435 -2.8495 1.3872 N 0 0 0 0 0 0 0.5643 -2.0207 2.4005 C 0 0 0 0 0 0 -0.4519 -2.8184 3.2306 C 0 0 0 0 0 0 0.1957 -3.2938 4.3923 O 0 0 0 0 0 0 2.4410 -3.4784 1.6330 C 0 0 0 0 0 0 3.5584 -3.8921 0.4539 S 0 0 0 0 0 0 2.5486 -3.7894 2.9535 N 0 0 0 0 0 0 3.6165 -4.3895 3.6708 C 0 0 0 0 0 0 4.1741 -5.6366 3.3034 C 0 0 0 0 0 0 5.1971 -6.2119 4.0823 C 0 0 0 0 0 0 5.6533 -5.5580 5.2415 C 0 0 0 0 0 0 5.0818 -4.3315 5.6273 C 0 0 0 0 0 0 4.0595 -3.7533 4.8495 C 0 0 0 0 0 0 6.6335 -6.1129 5.9912 F 0 0 0 0 0 0 6.1242 2.3513 -1.1219 H 0 0 0 0 0 0 5.8470 3.2721 -2.5979 H 0 0 0 0 0 0 6.5804 4.0515 -1.1979 H 0 0 0 0 0 0 4.1776 4.7172 -1.3725 H 0 0 0 0 0 0 4.4467 3.8001 0.0870 H 0 0 0 0 0 0 2.7599 3.8548 -3.1701 H 0 0 0 0 0 0 1.0307 2.2043 -3.8549 H 0 0 0 0 0 0 3.7591 1.3740 0.2122 H 0 0 0 0 0 0 2.5480 -0.7211 0.5643 H 0 0 0 0 0 0 -0.4358 -2.7892 0.1546 H 0 0 0 0 0 0 0.9155 -3.5879 -0.5738 H 0 0 0 0 0 0 1.2794 -1.4946 3.0360 H 0 0 0 0 0 0 0.0253 -1.2277 1.8793 H 0 0 0 0 0 0 -1.2661 -2.1614 3.5417 H 0 0 0 0 0 0 -0.8982 -3.6367 2.6622 H 0 0 0 0 0 0 -0.4529 -3.6854 4.9642 H 0 0 0 0 0 0 1.7643 -3.4737 3.5267 H 0 0 0 0 0 0 3.8253 -6.1599 2.4251 H 0 0 0 0 0 0 5.6315 -7.1577 3.7947 H 0 0 0 0 0 0 5.4288 -3.8390 6.5233 H 0 0 0 0 0 0 3.6221 -2.8157 5.1608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00874580 > -27.9251 > 7.52152e-05 > 1 > ZINC00874580-659 $$$$ ZINC00874585 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.9891 1.4432 -5.6819 C 0 0 0 0 0 0 6.2008 1.9155 -4.4775 C 0 0 0 0 0 0 6.1323 3.2882 -4.1697 C 0 0 0 0 0 0 5.4023 3.7217 -3.0470 C 0 0 0 0 0 0 4.7418 2.7796 -2.2314 C 0 0 0 0 0 0 4.0070 3.2001 -1.1083 C 0 0 0 0 0 0 3.3545 2.2359 -0.3159 C 0 0 0 0 0 0 3.4835 0.8782 -0.6815 C 0 0 0 0 0 0 2.8836 -0.0930 0.0562 O 0 0 0 0 0 0 4.1789 0.4761 -1.7576 N 0 0 0 0 0 0 2.5341 0.2180 0.8777 H 0 0 0 0 0 0 4.8021 1.3931 -2.5237 C 0 0 0 0 0 0 5.5380 0.9830 -3.6535 C 0 0 0 0 0 0 2.5433 2.6909 0.8908 C 0 0 0 0 0 0 1.0900 2.6859 0.6348 N 0 0 0 0 0 0 0.6314 3.8848 -0.0960 C 0 0 0 0 0 0 0.0014 4.9279 0.8436 C 0 0 0 0 0 0 1.0349 5.7011 1.4126 O 0 0 0 0 0 0 0.2234 1.7709 1.1790 C 0 0 0 0 0 0 0.5653 0.7831 2.4888 S 0 0 0 0 0 0 -0.8932 1.6691 0.4085 N 0 0 0 0 0 0 -2.0563 0.8780 0.5995 C 0 0 0 0 0 0 -2.5372 0.1227 -0.4910 C 0 0 0 0 0 0 -3.7167 -0.6366 -0.3613 C 0 0 0 0 0 0 -4.4300 -0.6313 0.8517 C 0 0 0 0 0 0 -3.9676 0.1376 1.9355 C 0 0 0 0 0 0 -2.7889 0.8983 1.8095 C 0 0 0 0 0 0 -5.5646 -1.3582 0.9725 F 0 0 0 0 0 0 8.0239 1.2465 -5.4006 H 0 0 0 0 0 0 6.5643 0.5261 -6.0913 H 0 0 0 0 0 0 6.9844 2.1957 -6.4709 H 0 0 0 0 0 0 6.6408 4.0128 -4.7917 H 0 0 0 0 0 0 5.3542 4.7754 -2.8157 H 0 0 0 0 0 0 3.9394 4.2486 -0.8593 H 0 0 0 0 0 0 5.5837 -0.0728 -3.8710 H 0 0 0 0 0 0 2.8427 3.7061 1.1558 H 0 0 0 0 0 0 2.8451 2.0954 1.7511 H 0 0 0 0 0 0 1.4582 4.3385 -0.6435 H 0 0 0 0 0 0 -0.0828 3.6119 -0.8723 H 0 0 0 0 0 0 -0.6432 5.5970 0.2717 H 0 0 0 0 0 0 -0.6171 4.4757 1.6207 H 0 0 0 0 0 0 0.6602 6.3305 2.0127 H 0 0 0 0 0 0 -0.8251 2.1365 -0.4809 H 0 0 0 0 0 0 -2.0004 0.1064 -1.4286 H 0 0 0 0 0 0 -4.0788 -1.2261 -1.1905 H 0 0 0 0 0 0 -4.5210 0.1421 2.8628 H 0 0 0 0 0 0 -2.4520 1.4890 2.6492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00874585 > -15.3435 > 5.74937e-05 > 1 > ZINC00874585-660 $$$$ ZINC00874585 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.9891 1.4432 -5.6819 C 0 0 0 0 0 0 6.2008 1.9155 -4.4775 C 0 0 0 0 0 0 6.1323 3.2882 -4.1697 C 0 0 0 0 0 0 5.4023 3.7217 -3.0470 C 0 0 0 0 0 0 4.7418 2.7796 -2.2314 C 0 0 0 0 0 0 4.0070 3.2001 -1.1083 C 0 0 0 0 0 0 3.3545 2.2359 -0.3159 C 0 0 0 0 0 0 3.4835 0.8782 -0.6815 C 0 0 0 0 0 0 2.8836 -0.0930 0.0562 O 0 0 0 0 0 0 4.1789 0.4761 -1.7576 N 0 0 0 0 0 0 2.5341 0.2180 0.8777 H 0 0 0 0 0 0 4.8021 1.3931 -2.5237 C 0 0 0 0 0 0 5.5380 0.9830 -3.6535 C 0 0 0 0 0 0 2.5433 2.6909 0.8908 C 0 0 0 0 0 0 1.0900 2.6859 0.6348 N 0 0 0 0 0 0 0.6314 3.8848 -0.0960 C 0 0 0 0 0 0 0.0014 4.9279 0.8436 C 0 0 0 0 0 0 1.0349 5.7011 1.4126 O 0 0 0 0 0 0 0.2234 1.7709 1.1790 C 0 0 0 0 0 0 0.5653 0.7831 2.4888 S 0 0 0 0 0 0 -0.8932 1.6691 0.4085 N 0 0 0 0 0 0 -2.0563 0.8780 0.5995 C 0 0 0 0 0 0 -2.5372 0.1227 -0.4910 C 0 0 0 0 0 0 -3.7167 -0.6366 -0.3613 C 0 0 0 0 0 0 -4.4300 -0.6313 0.8517 C 0 0 0 0 0 0 -3.9676 0.1376 1.9355 C 0 0 0 0 0 0 -2.7889 0.8983 1.8095 C 0 0 0 0 0 0 -5.5646 -1.3582 0.9725 F 0 0 0 0 0 0 8.0239 1.2465 -5.4006 H 0 0 0 0 0 0 6.5643 0.5261 -6.0913 H 0 0 0 0 0 0 6.9844 2.1957 -6.4709 H 0 0 0 0 0 0 6.6408 4.0128 -4.7917 H 0 0 0 0 0 0 5.3542 4.7754 -2.8157 H 0 0 0 0 0 0 3.9394 4.2486 -0.8593 H 0 0 0 0 0 0 5.5837 -0.0728 -3.8710 H 0 0 0 0 0 0 2.8427 3.7061 1.1558 H 0 0 0 0 0 0 2.8451 2.0954 1.7511 H 0 0 0 0 0 0 1.4582 4.3385 -0.6435 H 0 0 0 0 0 0 -0.0828 3.6119 -0.8723 H 0 0 0 0 0 0 -0.6432 5.5970 0.2717 H 0 0 0 0 0 0 -0.6171 4.4757 1.6207 H 0 0 0 0 0 0 0.6602 6.3305 2.0127 H 0 0 0 0 0 0 -0.8251 2.1365 -0.4809 H 0 0 0 0 0 0 -2.0004 0.1064 -1.4286 H 0 0 0 0 0 0 -4.0788 -1.2261 -1.1905 H 0 0 0 0 0 0 -4.5210 0.1421 2.8628 H 0 0 0 0 0 0 -2.4520 1.4890 2.6492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00874585 > -15.3435 > 5.74937e-05 > 1 > ZINC00874585-661 $$$$ ZINC00874587 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0748 1.1601 0.5880 C 0 0 0 0 0 0 -1.7363 -0.3142 0.4618 C 0 0 0 0 0 0 -1.8791 -0.9635 -0.7835 C 0 0 0 0 0 0 -1.5677 -2.3320 -0.9142 C 0 0 0 0 0 0 -1.1115 -3.0639 0.1993 C 0 0 0 0 0 0 -0.9687 -2.4215 1.4436 C 0 0 0 0 0 0 -1.2773 -1.0540 1.5754 C 0 0 0 0 0 0 -1.1151 -0.4489 2.8462 N 0 0 0 0 0 0 -1.3407 0.5271 2.9352 H 0 0 0 0 0 0 -0.6663 -1.0617 3.9580 C 0 0 0 0 0 0 -0.5417 -0.4137 4.9949 O 0 0 0 0 0 0 -0.3370 -2.4934 3.8274 C 0 0 0 0 0 0 -0.4999 -3.1193 2.6406 C 0 0 0 0 0 0 0.1011 -3.2591 5.0755 C 0 0 0 0 0 0 1.5551 -3.5195 5.1500 N 0 0 0 0 0 0 2.3970 -2.3164 5.3006 C 0 0 0 0 0 0 2.6195 -1.9402 6.7720 C 0 0 0 0 0 0 3.8082 -2.5611 7.2187 O 0 0 0 0 0 0 2.1047 -4.7676 4.9887 C 0 0 0 0 0 0 1.3709 -6.0435 4.1854 S 0 0 0 0 0 0 3.2878 -4.8459 5.6566 N 0 0 0 0 0 0 4.2259 -5.9074 5.7413 C 0 0 0 0 0 0 3.8683 -7.2040 6.1792 C 0 0 0 0 0 0 4.8496 -8.2077 6.2959 C 0 0 0 0 0 0 6.1937 -7.9178 5.9974 C 0 0 0 0 0 0 6.5591 -6.6217 5.5891 C 0 0 0 0 0 0 5.5794 -5.6165 5.4706 C 0 0 0 0 0 0 7.1365 -8.8816 6.1128 F 0 0 0 0 0 0 -1.1990 1.7258 0.9069 H 0 0 0 0 0 0 -2.4126 1.5732 -0.3628 H 0 0 0 0 0 0 -2.8708 1.3065 1.3186 H 0 0 0 0 0 0 -2.2283 -0.4166 -1.6476 H 0 0 0 0 0 0 -1.6791 -2.8220 -1.8709 H 0 0 0 0 0 0 -0.8733 -4.1129 0.0963 H 0 0 0 0 0 0 -0.2947 -4.1746 2.5479 H 0 0 0 0 0 0 -0.1891 -2.6974 5.9640 H 0 0 0 0 0 0 -0.4833 -4.1770 5.1402 H 0 0 0 0 0 0 3.3436 -2.4156 4.7655 H 0 0 0 0 0 0 1.9040 -1.4781 4.8128 H 0 0 0 0 0 0 2.7460 -0.8595 6.8568 H 0 0 0 0 0 0 1.7690 -2.2118 7.4000 H 0 0 0 0 0 0 3.9936 -2.2567 8.0980 H 0 0 0 0 0 0 3.5722 -3.9741 6.1061 H 0 0 0 0 0 0 2.8432 -7.4385 6.4270 H 0 0 0 0 0 0 4.5744 -9.2007 6.6183 H 0 0 0 0 0 0 7.5934 -6.4019 5.3710 H 0 0 0 0 0 0 5.8723 -4.6224 5.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00874587 > 10.5488 > 8.47722e-05 > 1 > ZINC00874587-662 $$$$ ZINC00874589 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.5627 1.4525 -1.7706 C 0 0 0 0 0 0 -3.2256 1.9413 -1.2400 C 0 0 0 0 0 0 -3.2115 2.7553 -0.0909 C 0 0 0 0 0 0 -1.9967 3.2388 0.4207 C 0 0 0 0 0 0 -0.7873 2.9121 -0.2211 C 0 0 0 0 0 0 0.4276 3.4029 0.2913 C 0 0 0 0 0 0 1.6361 3.0738 -0.3579 C 0 0 0 0 0 0 1.5510 2.2759 -1.5168 C 0 0 0 0 0 0 2.6827 1.9635 -2.2015 O 0 0 0 0 0 0 0.3959 1.7990 -2.0009 N 0 0 0 0 0 0 3.3249 2.6479 -2.1304 H 0 0 0 0 0 0 -0.7691 2.0949 -1.3820 C 0 0 0 0 0 0 -2.0062 1.6001 -1.8806 C 0 0 0 0 0 0 -2.0202 0.7141 -3.1245 C 0 0 0 0 0 0 2.9980 3.5498 0.1579 C 0 0 0 0 0 0 3.0255 4.1396 1.5109 N 0 0 0 0 0 0 2.9196 3.1348 2.5852 C 0 0 0 0 0 0 4.2862 2.7516 3.1715 C 0 0 0 0 0 0 4.5407 3.5785 4.2880 O 0 0 0 0 0 0 2.9246 5.4890 1.7530 C 0 0 0 0 0 0 2.4177 6.6228 0.6270 S 0 0 0 0 0 0 3.3733 5.7788 3.0047 N 0 0 0 0 0 0 3.4122 7.0144 3.7024 C 0 0 0 0 0 0 4.0474 8.1647 3.1782 C 0 0 0 0 0 0 4.1029 9.3505 3.9365 C 0 0 0 0 0 0 3.5454 9.3886 5.2277 C 0 0 0 0 0 0 2.9381 8.2387 5.7650 C 0 0 0 0 0 0 2.8802 7.0519 5.0084 C 0 0 0 0 0 0 3.6023 10.5269 5.9570 F 0 0 0 0 0 0 -4.6543 1.6619 -2.8366 H 0 0 0 0 0 0 -4.6635 0.3782 -1.6155 H 0 0 0 0 0 0 -5.3957 1.9432 -1.2667 H 0 0 0 0 0 0 -4.1370 3.0182 0.4035 H 0 0 0 0 0 0 -1.9999 3.8662 1.2997 H 0 0 0 0 0 0 0.4200 4.0265 1.1710 H 0 0 0 0 0 0 -2.1603 1.3269 -4.0147 H 0 0 0 0 0 0 -1.0877 0.1616 -3.2428 H 0 0 0 0 0 0 -2.8127 -0.0314 -3.0867 H 0 0 0 0 0 0 3.6708 2.6910 0.1597 H 0 0 0 0 0 0 3.4256 4.2406 -0.5703 H 0 0 0 0 0 0 2.2210 3.4487 3.3633 H 0 0 0 0 0 0 2.4711 2.2351 2.1605 H 0 0 0 0 0 0 4.2589 1.7164 3.5162 H 0 0 0 0 0 0 5.0873 2.8239 2.4334 H 0 0 0 0 0 0 5.3253 3.2691 4.7237 H 0 0 0 0 0 0 3.6587 4.9635 3.5499 H 0 0 0 0 0 0 4.4943 8.1486 2.1948 H 0 0 0 0 0 0 4.5766 10.2321 3.5313 H 0 0 0 0 0 0 2.5208 8.2707 6.7603 H 0 0 0 0 0 0 2.4193 6.1728 5.4352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 35 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00874589 > -18.333 > 7.02277e-05 > 1 > ZINC00874589-663 $$$$ ZINC00874589 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.5627 1.4525 -1.7706 C 0 0 0 0 0 0 -3.2256 1.9413 -1.2400 C 0 0 0 0 0 0 -3.2115 2.7553 -0.0909 C 0 0 0 0 0 0 -1.9967 3.2388 0.4207 C 0 0 0 0 0 0 -0.7873 2.9121 -0.2211 C 0 0 0 0 0 0 0.4276 3.4029 0.2913 C 0 0 0 0 0 0 1.6361 3.0738 -0.3579 C 0 0 0 0 0 0 1.5510 2.2759 -1.5168 C 0 0 0 0 0 0 2.6827 1.9635 -2.2015 O 0 0 0 0 0 0 0.3959 1.7990 -2.0009 N 0 0 0 0 0 0 3.3249 2.6479 -2.1304 H 0 0 0 0 0 0 -0.7691 2.0949 -1.3820 C 0 0 0 0 0 0 -2.0062 1.6001 -1.8806 C 0 0 0 0 0 0 -2.0202 0.7141 -3.1245 C 0 0 0 0 0 0 2.9980 3.5498 0.1579 C 0 0 0 0 0 0 3.0255 4.1396 1.5109 N 0 0 0 0 0 0 2.9196 3.1348 2.5852 C 0 0 0 0 0 0 4.2862 2.7516 3.1715 C 0 0 0 0 0 0 4.5407 3.5785 4.2880 O 0 0 0 0 0 0 2.9246 5.4890 1.7530 C 0 0 0 0 0 0 2.4177 6.6228 0.6270 S 0 0 0 0 0 0 3.3733 5.7788 3.0047 N 0 0 0 0 0 0 3.4122 7.0144 3.7024 C 0 0 0 0 0 0 4.0474 8.1647 3.1782 C 0 0 0 0 0 0 4.1029 9.3505 3.9365 C 0 0 0 0 0 0 3.5454 9.3886 5.2277 C 0 0 0 0 0 0 2.9381 8.2387 5.7650 C 0 0 0 0 0 0 2.8802 7.0519 5.0084 C 0 0 0 0 0 0 3.6023 10.5269 5.9570 F 0 0 0 0 0 0 -4.6543 1.6619 -2.8366 H 0 0 0 0 0 0 -4.6635 0.3782 -1.6155 H 0 0 0 0 0 0 -5.3957 1.9432 -1.2667 H 0 0 0 0 0 0 -4.1370 3.0182 0.4035 H 0 0 0 0 0 0 -1.9999 3.8662 1.2997 H 0 0 0 0 0 0 0.4200 4.0265 1.1710 H 0 0 0 0 0 0 -2.1603 1.3269 -4.0147 H 0 0 0 0 0 0 -1.0877 0.1616 -3.2428 H 0 0 0 0 0 0 -2.8127 -0.0314 -3.0867 H 0 0 0 0 0 0 3.6708 2.6910 0.1597 H 0 0 0 0 0 0 3.4256 4.2406 -0.5703 H 0 0 0 0 0 0 2.2210 3.4487 3.3633 H 0 0 0 0 0 0 2.4711 2.2351 2.1605 H 0 0 0 0 0 0 4.2589 1.7164 3.5162 H 0 0 0 0 0 0 5.0873 2.8239 2.4334 H 0 0 0 0 0 0 5.3253 3.2691 4.7237 H 0 0 0 0 0 0 3.6587 4.9635 3.5499 H 0 0 0 0 0 0 4.4943 8.1486 2.1948 H 0 0 0 0 0 0 4.5766 10.2321 3.5313 H 0 0 0 0 0 0 2.5208 8.2707 6.7603 H 0 0 0 0 0 0 2.4193 6.1728 5.4352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 35 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00874589 > -18.333 > 7.02277e-05 > 1 > ZINC00874589-664 $$$$ ZINC00874592 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1373 -0.6193 2.7304 C 0 0 0 0 0 0 0.9238 0.2052 2.0308 C 0 0 0 0 0 0 1.6584 -0.3468 0.9653 C 0 0 0 0 0 0 2.6511 0.4117 0.3119 C 0 0 0 0 0 0 2.9040 1.7419 0.7372 C 0 0 0 0 0 0 3.8836 2.5434 0.1134 C 0 0 0 0 0 0 4.1028 3.8594 0.5703 C 0 0 0 0 0 0 3.3301 4.3097 1.6575 C 0 0 0 0 0 0 3.5071 5.5624 2.1456 O 0 0 0 0 0 0 2.3909 3.5667 2.2577 N 0 0 0 0 0 0 2.9453 5.6655 2.8969 H 0 0 0 0 0 0 2.1739 2.3078 1.8176 C 0 0 0 0 0 0 1.1884 1.5235 2.4482 C 0 0 0 0 0 0 5.1609 4.7731 -0.0536 C 0 0 0 0 0 0 5.5541 4.4657 -1.4429 N 0 0 0 0 0 0 4.5120 4.8026 -2.4297 C 0 0 0 0 0 0 4.7372 6.1784 -3.0732 C 0 0 0 0 0 0 5.4724 6.0003 -4.2665 O 0 0 0 0 0 0 6.6762 3.7463 -1.7765 C 0 0 0 0 0 0 7.5465 2.7832 -0.7152 S 0 0 0 0 0 0 7.0226 3.9917 -3.0696 N 0 0 0 0 0 0 8.0689 3.4474 -3.8593 C 0 0 0 0 0 0 9.4247 3.4850 -3.4570 C 0 0 0 0 0 0 10.4290 2.9773 -4.3041 C 0 0 0 0 0 0 10.0893 2.4503 -5.5637 C 0 0 0 0 0 0 8.7454 2.4373 -5.9806 C 0 0 0 0 0 0 7.7390 2.9433 -5.1349 C 0 0 0 0 0 0 11.0549 1.9658 -6.3784 F 0 0 0 0 0 0 3.4287 -0.2250 -0.8298 C 0 0 0 0 0 0 -0.6244 -1.2997 2.0312 H 0 0 0 0 0 0 0.3117 -1.2109 3.5286 H 0 0 0 0 0 0 -0.9061 0.0190 3.1666 H 0 0 0 0 0 0 1.4594 -1.3628 0.6512 H 0 0 0 0 0 0 4.4688 2.1532 -0.7021 H 0 0 0 0 0 0 0.6380 1.9566 3.2683 H 0 0 0 0 0 0 4.7773 5.7939 -0.0418 H 0 0 0 0 0 0 6.0273 4.7985 0.6087 H 0 0 0 0 0 0 4.3983 4.0185 -3.1806 H 0 0 0 0 0 0 3.5529 4.8271 -1.9098 H 0 0 0 0 0 0 3.7747 6.6233 -3.3311 H 0 0 0 0 0 0 5.2406 6.8720 -2.3968 H 0 0 0 0 0 0 5.5267 6.8343 -4.7163 H 0 0 0 0 0 0 6.3797 4.6107 -3.5663 H 0 0 0 0 0 0 9.7046 3.9004 -2.4998 H 0 0 0 0 0 0 11.4624 2.9947 -3.9915 H 0 0 0 0 0 0 8.4915 2.0411 -6.9524 H 0 0 0 0 0 0 6.7116 2.9367 -5.4693 H 0 0 0 0 0 0 3.2777 0.3318 -1.7550 H 0 0 0 0 0 0 4.4956 -0.2432 -0.6032 H 0 0 0 0 0 0 3.1115 -1.2532 -1.0059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00874592 > -22.0763 > 0.000104405 > 1 > ZINC00874592-665 $$$$ ZINC00874592 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1373 -0.6193 2.7304 C 0 0 0 0 0 0 0.9238 0.2052 2.0308 C 0 0 0 0 0 0 1.6584 -0.3468 0.9653 C 0 0 0 0 0 0 2.6511 0.4117 0.3119 C 0 0 0 0 0 0 2.9040 1.7419 0.7372 C 0 0 0 0 0 0 3.8836 2.5434 0.1134 C 0 0 0 0 0 0 4.1028 3.8594 0.5703 C 0 0 0 0 0 0 3.3301 4.3097 1.6575 C 0 0 0 0 0 0 3.5071 5.5624 2.1456 O 0 0 0 0 0 0 2.3909 3.5667 2.2577 N 0 0 0 0 0 0 2.9453 5.6655 2.8969 H 0 0 0 0 0 0 2.1739 2.3078 1.8176 C 0 0 0 0 0 0 1.1884 1.5235 2.4482 C 0 0 0 0 0 0 5.1609 4.7731 -0.0536 C 0 0 0 0 0 0 5.5541 4.4657 -1.4429 N 0 0 0 0 0 0 4.5120 4.8026 -2.4297 C 0 0 0 0 0 0 4.7372 6.1784 -3.0732 C 0 0 0 0 0 0 5.4724 6.0003 -4.2665 O 0 0 0 0 0 0 6.6762 3.7463 -1.7765 C 0 0 0 0 0 0 7.5465 2.7832 -0.7152 S 0 0 0 0 0 0 7.0226 3.9917 -3.0696 N 0 0 0 0 0 0 8.0689 3.4474 -3.8593 C 0 0 0 0 0 0 9.4247 3.4850 -3.4570 C 0 0 0 0 0 0 10.4290 2.9773 -4.3041 C 0 0 0 0 0 0 10.0893 2.4503 -5.5637 C 0 0 0 0 0 0 8.7454 2.4373 -5.9806 C 0 0 0 0 0 0 7.7390 2.9433 -5.1349 C 0 0 0 0 0 0 11.0549 1.9658 -6.3784 F 0 0 0 0 0 0 3.4287 -0.2250 -0.8298 C 0 0 0 0 0 0 -0.6244 -1.2997 2.0312 H 0 0 0 0 0 0 0.3117 -1.2109 3.5286 H 0 0 0 0 0 0 -0.9061 0.0190 3.1666 H 0 0 0 0 0 0 1.4594 -1.3628 0.6512 H 0 0 0 0 0 0 4.4688 2.1532 -0.7021 H 0 0 0 0 0 0 0.6380 1.9566 3.2683 H 0 0 0 0 0 0 4.7773 5.7939 -0.0418 H 0 0 0 0 0 0 6.0273 4.7985 0.6087 H 0 0 0 0 0 0 4.3983 4.0185 -3.1806 H 0 0 0 0 0 0 3.5529 4.8271 -1.9098 H 0 0 0 0 0 0 3.7747 6.6233 -3.3311 H 0 0 0 0 0 0 5.2406 6.8720 -2.3968 H 0 0 0 0 0 0 5.5267 6.8343 -4.7163 H 0 0 0 0 0 0 6.3797 4.6107 -3.5663 H 0 0 0 0 0 0 9.7046 3.9004 -2.4998 H 0 0 0 0 0 0 11.4624 2.9947 -3.9915 H 0 0 0 0 0 0 8.4915 2.0411 -6.9524 H 0 0 0 0 0 0 6.7116 2.9367 -5.4693 H 0 0 0 0 0 0 3.2777 0.3318 -1.7550 H 0 0 0 0 0 0 4.4956 -0.2432 -0.6032 H 0 0 0 0 0 0 3.1115 -1.2532 -1.0059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00874592 > -22.0763 > 0.000104405 > 1 > ZINC00874592-666 $$$$ ZINC00874647 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2363 4.8826 7.8840 C 0 0 0 0 0 0 0.0945 4.4501 6.9874 C 0 0 0 0 0 0 -1.1569 4.1131 7.5473 C 0 0 0 0 0 0 -2.2226 3.7127 6.7168 C 0 0 0 0 0 0 -2.0322 3.6519 5.3224 C 0 0 0 0 0 0 -0.7876 3.9908 4.7604 C 0 0 0 0 0 0 0.2782 4.3900 5.5896 C 0 0 0 0 0 0 -0.6693 3.9021 3.3055 C 0 0 0 0 0 0 -1.6914 3.4927 2.5215 C 0 0 0 0 0 0 -2.9952 3.1506 3.1188 C 0 0 0 0 0 0 -3.9754 2.7771 2.4784 O 0 0 0 0 0 0 -3.0813 3.2533 4.4592 N 0 0 0 0 0 0 -3.9717 3.0218 4.8668 H 0 0 0 0 0 0 -1.5491 3.4493 1.0050 C 0 0 0 0 0 0 -1.0214 2.1517 0.5291 N 0 0 0 0 0 0 -2.0540 1.2499 -0.0218 C 0 0 0 0 0 0 -2.4942 0.1522 0.9631 C 0 0 1 0 0 0 -2.5694 0.5349 1.9815 H 0 0 0 0 0 0 -3.7983 -0.5349 0.5708 C 0 0 0 0 0 0 -3.6891 -1.9107 1.2123 C 0 0 0 0 0 0 -2.2106 -2.0307 1.5883 C 0 0 0 0 0 0 -1.5837 -0.9347 0.9364 O 0 0 0 0 0 0 0.3191 1.9085 0.3549 C 0 0 0 0 0 0 1.4999 3.0886 0.1908 S 0 0 0 0 0 0 0.5634 0.5733 0.4323 N 0 0 0 0 0 0 1.7788 -0.1489 0.3105 C 0 0 0 0 0 0 1.8026 -1.2573 -0.5618 C 0 0 0 0 0 0 2.9659 -2.0427 -0.6800 C 0 0 0 0 0 0 4.1045 -1.7364 0.0880 C 0 0 0 0 0 0 4.0780 -0.6498 0.9815 C 0 0 0 0 0 0 2.9156 0.1364 1.1024 C 0 0 0 0 0 0 5.2202 -2.4936 -0.0248 F 0 0 0 0 0 0 1.2215 5.9647 8.0165 H 0 0 0 0 0 0 1.1607 4.4149 8.8661 H 0 0 0 0 0 0 2.1980 4.6028 7.4527 H 0 0 0 0 0 0 -1.3045 4.1610 8.6168 H 0 0 0 0 0 0 -3.1753 3.4567 7.1566 H 0 0 0 0 0 0 1.2322 4.6495 5.1534 H 0 0 0 0 0 0 0.2763 4.1811 2.8647 H 0 0 0 0 0 0 -0.9307 4.2882 0.6882 H 0 0 0 0 0 0 -2.5194 3.6648 0.5566 H 0 0 0 0 0 0 -2.9330 1.8345 -0.2939 H 0 0 0 0 0 0 -1.7140 0.8054 -0.9589 H 0 0 0 0 0 0 -4.6749 0.0230 0.9032 H 0 0 0 0 0 0 -3.8580 -0.6399 -0.5133 H 0 0 0 0 0 0 -4.3188 -1.9920 2.0990 H 0 0 0 0 0 0 -3.9911 -2.6907 0.5127 H 0 0 0 0 0 0 -2.0780 -1.9324 2.6670 H 0 0 0 0 0 0 -1.7721 -2.9791 1.2763 H 0 0 0 0 0 0 -0.2737 -0.0013 0.5229 H 0 0 0 0 0 0 0.9309 -1.5072 -1.1492 H 0 0 0 0 0 0 2.9882 -2.8839 -1.3564 H 0 0 0 0 0 0 4.9500 -0.4242 1.5768 H 0 0 0 0 0 0 2.9055 0.9569 1.8052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00874647 > 17_R_22_16_19_18 > 22.3233 > 8.57252e-05 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC00874647-667 $$$$ ZINC00874647 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.3595 4.1649 7.6830 C 0 0 0 0 0 0 0.1584 3.9639 6.7825 C 0 0 0 0 0 0 -1.1247 3.7996 7.3402 C 0 0 0 0 0 0 -2.2384 3.6167 6.4985 C 0 0 0 0 0 0 -2.1000 3.5953 5.0976 C 0 0 0 0 0 0 -0.8033 3.7636 4.5492 C 0 0 0 0 0 0 0.3187 3.9477 5.3830 C 0 0 0 0 0 0 -0.6533 3.7404 3.1511 C 0 0 0 0 0 0 -1.7907 3.5471 2.3426 C 0 0 0 0 0 0 -3.0397 3.4015 2.9843 C 0 0 0 0 0 0 -4.1661 3.2199 2.2453 O 0 0 0 0 0 0 -3.1856 3.4190 4.3180 N 0 0 0 0 0 0 -4.0625 3.5568 1.3732 H 0 0 0 0 0 0 -1.6354 3.4737 0.8272 C 0 0 0 0 0 0 -1.0740 2.1844 0.3760 N 0 0 0 0 0 0 -2.0860 1.2048 -0.0634 C 0 0 0 0 0 0 -2.5293 0.2566 1.0645 C 0 0 1 0 0 0 -2.6767 0.7925 2.0033 H 0 0 0 0 0 0 -3.7781 -0.5546 0.7340 C 0 0 0 0 0 0 -3.6353 -1.7996 1.5984 C 0 0 0 0 0 0 -2.1742 -1.7733 2.0531 C 0 0 0 0 0 0 -1.5687 -0.7689 1.2505 O 0 0 0 0 0 0 0.2701 1.9595 0.2139 C 0 0 0 0 0 0 1.4015 3.1502 -0.1210 S 0 0 0 0 0 0 0.5571 0.6534 0.4597 N 0 0 0 0 0 0 1.7924 -0.0423 0.4038 C 0 0 0 0 0 0 1.8341 -1.2557 -0.3144 C 0 0 0 0 0 0 3.0202 -2.0144 -0.3580 C 0 0 0 0 0 0 4.1644 -1.5745 0.3327 C 0 0 0 0 0 0 4.1212 -0.3801 1.0750 C 0 0 0 0 0 0 2.9362 0.3800 1.1211 C 0 0 0 0 0 0 5.3021 -2.3057 0.2914 F 0 0 0 0 0 0 1.5250 5.2283 7.8578 H 0 0 0 0 0 0 1.2110 3.6776 8.6472 H 0 0 0 0 0 0 2.2597 3.7464 7.2318 H 0 0 0 0 0 0 -1.2613 3.8142 8.4121 H 0 0 0 0 0 0 -3.2230 3.4909 6.9206 H 0 0 0 0 0 0 1.2999 4.0768 4.9499 H 0 0 0 0 0 0 0.3226 3.8625 2.7059 H 0 0 0 0 0 0 -1.0232 4.3185 0.5119 H 0 0 0 0 0 0 -2.5914 3.6579 0.3404 H 0 0 0 0 0 0 -2.9603 1.7379 -0.4364 H 0 0 0 0 0 0 -1.7207 0.6321 -0.9179 H 0 0 0 0 0 0 -4.6974 -0.0028 0.9344 H 0 0 0 0 0 0 -3.7774 -0.8388 -0.3191 H 0 0 0 0 0 0 -4.3049 -1.7712 2.4589 H 0 0 0 0 0 0 -3.8623 -2.6994 1.0256 H 0 0 0 0 0 0 -2.1024 -1.4873 3.1039 H 0 0 0 0 0 0 -1.6757 -2.7348 1.9268 H 0 0 0 0 0 0 -0.2580 0.0742 0.6589 H 0 0 0 0 0 0 0.9590 -1.6086 -0.8408 H 0 0 0 0 0 0 3.0558 -2.9374 -0.9172 H 0 0 0 0 0 0 4.9981 -0.0516 1.6126 H 0 0 0 0 0 0 2.9148 1.2852 1.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00874647 > 17_R_22_16_19_18 > -16.8546 > 0.000105878 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC00874647-668 $$$$ ZINC00875428 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.0316 1.7902 -2.0335 C 0 0 0 0 0 0 -7.9955 1.8284 -0.8584 C 0 0 0 0 0 0 -9.3697 1.6111 -1.0938 C 0 0 0 0 0 0 -10.2885 1.6398 -0.0292 C 0 0 0 0 0 0 -9.8358 1.8822 1.2796 C 0 0 0 0 0 0 -8.4670 2.0993 1.5243 C 0 0 0 0 0 0 -7.5347 2.0835 0.4580 C 0 0 0 0 0 0 -6.1380 2.2768 0.6441 N 0 0 0 0 0 0 -5.4631 2.8134 1.6766 C 0 0 0 0 0 0 -5.9796 3.2398 2.7057 O 0 0 0 0 0 0 -3.9392 2.8850 1.5430 C 0 0 0 0 0 0 -3.3094 2.6947 -0.1607 S 0 0 0 0 0 0 -1.5409 2.5970 -0.0248 C 0 0 0 0 0 0 -0.7460 2.1146 -1.0045 C 0 0 0 0 0 0 0.7659 2.0638 -0.8378 C 0 0 2 0 0 0 1.0919 1.1156 -1.2678 H 0 0 0 0 0 0 1.1608 2.0362 0.6629 C 0 0 0 0 0 0 0.2714 2.9285 1.5398 C 0 0 0 0 0 0 0.7192 3.4560 2.5507 O 0 0 0 0 0 0 -1.0105 3.0818 1.1769 N 0 0 0 0 0 0 1.4139 3.1813 -1.6174 C 0 0 0 0 0 0 1.6593 3.1029 -3.0238 C 0 0 0 0 0 0 2.2431 4.2298 -3.5377 C 0 0 0 0 0 0 2.5161 5.4292 -2.3102 S 0 0 0 0 0 0 1.8285 4.3855 -1.0982 C 0 0 0 0 0 0 -1.2853 1.5852 -2.2166 C 0 0 0 0 0 0 -1.7115 1.1220 -3.1882 N 0 0 0 0 0 0 -6.3109 0.9810 -1.9125 H 0 0 0 0 0 0 -7.5579 1.6281 -2.9746 H 0 0 0 0 0 0 -6.4900 2.7332 -2.1161 H 0 0 0 0 0 0 -9.7294 1.4207 -2.0947 H 0 0 0 0 0 0 -11.3397 1.4731 -0.2159 H 0 0 0 0 0 0 -10.5376 1.8999 2.1007 H 0 0 0 0 0 0 -8.1576 2.2690 2.5443 H 0 0 0 0 0 0 -5.5647 2.0348 -0.1489 H 0 0 0 0 0 0 -3.5117 2.1049 2.1735 H 0 0 0 0 0 0 -3.6091 3.8439 1.9432 H 0 0 0 0 0 0 1.0362 1.0227 1.0449 H 0 0 0 0 0 0 2.2142 2.2826 0.8026 H 0 0 0 0 0 0 -1.5943 3.6387 1.7811 H 0 0 0 0 0 0 1.3994 2.2320 -3.6100 H 0 0 0 0 0 0 2.5303 4.4308 -4.5605 H 0 0 0 0 0 0 1.7841 4.7398 -0.0767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00875428 > 15_R_14_21_17_16 > 5.30586 > 8.18053e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC00875428-669 $$$$ ZINC00875429 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.9708 1.2814 1.9118 C 0 0 0 0 0 0 -7.9608 1.6173 0.8079 C 0 0 0 0 0 0 -9.3264 1.3179 0.9997 C 0 0 0 0 0 0 -10.2687 1.6155 -0.0012 C 0 0 0 0 0 0 -9.8484 2.2115 -1.2032 C 0 0 0 0 0 0 -8.4885 2.5131 -1.4038 C 0 0 0 0 0 0 -7.5327 2.2276 -0.3981 C 0 0 0 0 0 0 -6.1433 2.4910 -0.5493 N 0 0 0 0 0 0 -5.4988 3.2997 -1.4097 C 0 0 0 0 0 0 -6.0438 3.9785 -2.2757 O 0 0 0 0 0 0 -3.9736 3.3620 -1.2883 C 0 0 0 0 0 0 -3.3037 2.7303 0.2890 S 0 0 0 0 0 0 -1.5375 2.7073 0.1009 C 0 0 0 0 0 0 -0.7145 1.9935 0.8993 C 0 0 0 0 0 0 0.7939 2.0188 0.6987 C 0 0 1 0 0 0 1.1425 0.9961 0.8502 H 0 0 0 0 0 0 1.1559 2.4057 -0.7601 C 0 0 0 0 0 0 0.2351 3.4845 -1.3470 C 0 0 0 0 0 0 0.6532 4.2742 -2.1850 O 0 0 0 0 0 0 -1.0405 3.5091 -0.9338 N 0 0 0 0 0 0 1.4433 2.8962 1.7403 C 0 0 0 0 0 0 1.7208 2.4453 3.0684 C 0 0 0 0 0 0 2.3000 3.4024 3.8579 C 0 0 0 0 0 0 2.5292 4.8940 2.9964 S 0 0 0 0 0 0 1.8296 4.2038 1.5593 C 0 0 0 0 0 0 -1.2195 1.1457 1.9321 C 0 0 0 0 0 0 -1.6177 0.4289 2.7493 N 0 0 0 0 0 0 -6.4407 2.1772 2.2371 H 0 0 0 0 0 0 -7.4739 0.8607 2.7829 H 0 0 0 0 0 0 -6.2418 0.5492 1.5636 H 0 0 0 0 0 0 -9.6612 0.8570 1.9178 H 0 0 0 0 0 0 -11.3131 1.3843 0.1517 H 0 0 0 0 0 0 -10.5683 2.4369 -1.9764 H 0 0 0 0 0 0 -8.2040 2.9582 -2.3451 H 0 0 0 0 0 0 -5.5493 2.0548 0.1385 H 0 0 0 0 0 0 -3.6657 4.3996 -1.4196 H 0 0 0 0 0 0 -3.5492 2.7899 -2.1138 H 0 0 0 0 0 0 2.2025 2.7010 -0.8463 H 0 0 0 0 0 0 1.0371 1.5310 -1.3999 H 0 0 0 0 0 0 -1.6452 4.1973 -1.3544 H 0 0 0 0 0 0 1.4859 1.4434 3.4014 H 0 0 0 0 0 0 2.6069 3.3249 4.8918 H 0 0 0 0 0 0 1.7578 4.8202 0.6728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00875429 > 15_S_14_21_17_16 > 5.30586 > 0.000111985 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC00875429-670 $$$$ ZINC00875469 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0724 1.3104 0.0899 C 0 0 0 0 0 0 1.0000 2.2246 0.6453 C 0 0 0 0 0 0 0.2603 1.8389 1.7793 C 0 0 0 0 0 0 -0.7342 2.6889 2.3063 C 0 0 0 0 0 0 -1.0038 3.9433 1.7046 C 0 0 0 0 0 0 -0.2504 4.3156 0.5611 C 0 0 0 0 0 0 0.7449 3.4670 0.0362 C 0 0 0 0 0 0 -0.5098 5.5554 -0.0509 C 0 0 0 0 0 0 -1.5112 6.3944 0.4829 C 0 0 0 0 0 0 -2.1912 5.9424 1.6329 C 0 0 0 0 0 0 -3.1378 6.7314 2.2064 O 0 0 0 0 0 0 -1.9533 4.7581 2.2138 N 0 0 0 0 0 0 -2.9414 7.6440 2.0855 H 0 0 0 0 0 0 -1.8666 7.7454 -0.1465 C 0 0 0 0 0 0 -1.3110 8.0196 -1.4865 N 0 0 0 0 0 0 -2.0027 7.2871 -2.5635 C 0 0 0 0 0 0 -3.0576 8.1449 -3.2773 C 0 0 0 0 0 0 -2.4527 8.7551 -4.3983 O 0 0 0 0 0 0 -0.1329 8.6964 -1.6958 C 0 0 0 0 0 0 1.0105 9.0062 -0.5098 S 0 0 0 0 0 0 -0.0696 9.1481 -2.9780 N 0 0 0 0 0 0 0.9655 9.8440 -3.6557 C 0 0 0 0 0 0 1.5108 11.0565 -3.1721 C 0 0 0 0 0 0 2.4996 11.7334 -3.9124 C 0 0 0 0 0 0 2.9334 11.2168 -5.1471 C 0 0 0 0 0 0 2.3734 10.0265 -5.6464 C 0 0 0 0 0 0 1.3852 9.3469 -4.9075 C 0 0 0 0 0 0 3.8807 11.8694 -5.8595 F 0 0 0 0 0 0 -1.5156 2.2483 3.5334 C 0 0 0 0 0 0 2.1843 1.4472 -0.9860 H 0 0 0 0 0 0 3.0304 1.5231 0.5649 H 0 0 0 0 0 0 1.8246 0.2639 0.2703 H 0 0 0 0 0 0 0.4590 0.8869 2.2501 H 0 0 0 0 0 0 1.3145 3.7702 -0.8300 H 0 0 0 0 0 0 0.0602 5.8494 -0.9179 H 0 0 0 0 0 0 -2.9535 7.7999 -0.2236 H 0 0 0 0 0 0 -1.5938 8.5386 0.5511 H 0 0 0 0 0 0 -1.2962 6.8468 -3.2698 H 0 0 0 0 0 0 -2.5113 6.4319 -2.1151 H 0 0 0 0 0 0 -3.8671 7.5063 -3.6352 H 0 0 0 0 0 0 -3.5038 8.8881 -2.6137 H 0 0 0 0 0 0 -3.1250 9.1900 -4.9083 H 0 0 0 0 0 0 -0.8641 8.8779 -3.5603 H 0 0 0 0 0 0 1.1784 11.4756 -2.2335 H 0 0 0 0 0 0 2.9248 12.6522 -3.5371 H 0 0 0 0 0 0 2.7028 9.6399 -6.5992 H 0 0 0 0 0 0 0.9561 8.4387 -5.3055 H 0 0 0 0 0 0 -1.3704 2.9616 4.3455 H 0 0 0 0 0 0 -2.5813 2.2101 3.3053 H 0 0 0 0 0 0 -1.2054 1.2641 3.8834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00875469 > -23.1757 > 8.67089e-05 > 1 > ZINC00875469-671 $$$$ ZINC00875469 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0724 1.3104 0.0899 C 0 0 0 0 0 0 1.0000 2.2246 0.6453 C 0 0 0 0 0 0 0.2603 1.8389 1.7793 C 0 0 0 0 0 0 -0.7342 2.6889 2.3063 C 0 0 0 0 0 0 -1.0038 3.9433 1.7046 C 0 0 0 0 0 0 -0.2504 4.3156 0.5611 C 0 0 0 0 0 0 0.7449 3.4670 0.0362 C 0 0 0 0 0 0 -0.5098 5.5554 -0.0509 C 0 0 0 0 0 0 -1.5112 6.3944 0.4829 C 0 0 0 0 0 0 -2.1912 5.9424 1.6329 C 0 0 0 0 0 0 -3.1378 6.7314 2.2064 O 0 0 0 0 0 0 -1.9533 4.7581 2.2138 N 0 0 0 0 0 0 -2.9414 7.6440 2.0855 H 0 0 0 0 0 0 -1.8666 7.7454 -0.1465 C 0 0 0 0 0 0 -1.3110 8.0196 -1.4865 N 0 0 0 0 0 0 -2.0027 7.2871 -2.5635 C 0 0 0 0 0 0 -3.0576 8.1449 -3.2773 C 0 0 0 0 0 0 -2.4527 8.7551 -4.3983 O 0 0 0 0 0 0 -0.1329 8.6964 -1.6958 C 0 0 0 0 0 0 1.0105 9.0062 -0.5098 S 0 0 0 0 0 0 -0.0696 9.1481 -2.9780 N 0 0 0 0 0 0 0.9655 9.8440 -3.6557 C 0 0 0 0 0 0 1.5108 11.0565 -3.1721 C 0 0 0 0 0 0 2.4996 11.7334 -3.9124 C 0 0 0 0 0 0 2.9334 11.2168 -5.1471 C 0 0 0 0 0 0 2.3734 10.0265 -5.6464 C 0 0 0 0 0 0 1.3852 9.3469 -4.9075 C 0 0 0 0 0 0 3.8807 11.8694 -5.8595 F 0 0 0 0 0 0 -1.5156 2.2483 3.5334 C 0 0 0 0 0 0 2.1843 1.4472 -0.9860 H 0 0 0 0 0 0 3.0304 1.5231 0.5649 H 0 0 0 0 0 0 1.8246 0.2639 0.2703 H 0 0 0 0 0 0 0.4590 0.8869 2.2501 H 0 0 0 0 0 0 1.3145 3.7702 -0.8300 H 0 0 0 0 0 0 0.0602 5.8494 -0.9179 H 0 0 0 0 0 0 -2.9535 7.7999 -0.2236 H 0 0 0 0 0 0 -1.5938 8.5386 0.5511 H 0 0 0 0 0 0 -1.2962 6.8468 -3.2698 H 0 0 0 0 0 0 -2.5113 6.4319 -2.1151 H 0 0 0 0 0 0 -3.8671 7.5063 -3.6352 H 0 0 0 0 0 0 -3.5038 8.8881 -2.6137 H 0 0 0 0 0 0 -3.1250 9.1900 -4.9083 H 0 0 0 0 0 0 -0.8641 8.8779 -3.5603 H 0 0 0 0 0 0 1.1784 11.4756 -2.2335 H 0 0 0 0 0 0 2.9248 12.6522 -3.5371 H 0 0 0 0 0 0 2.7028 9.6399 -6.5992 H 0 0 0 0 0 0 0.9561 8.4387 -5.3055 H 0 0 0 0 0 0 -1.3704 2.9616 4.3455 H 0 0 0 0 0 0 -2.5813 2.2101 3.3053 H 0 0 0 0 0 0 -1.2054 1.2641 3.8834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00875469 > -23.1757 > 8.67089e-05 > 1 > ZINC00875469-672 $$$$ ZINC00876105 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.8353 6.2688 4.3186 C 0 0 0 0 0 0 3.1574 6.1682 2.9645 C 0 0 0 0 0 0 2.6104 4.9380 2.5425 C 0 0 0 0 0 0 1.9755 4.8146 1.2904 C 0 0 0 0 0 0 1.8906 5.9528 0.4507 C 0 0 0 0 0 0 2.4349 7.1829 0.8675 C 0 0 0 0 0 0 3.0675 7.2957 2.1192 C 0 0 0 0 0 0 3.7238 8.8204 2.5966 Cl 0 0 0 0 0 0 1.4742 3.5733 0.9699 O 0 0 0 0 0 0 0.8510 3.4055 -0.2977 C 0 0 0 0 0 0 0.4183 1.9793 -0.3937 C 0 0 0 0 0 0 -0.7844 1.5216 -0.7551 N 0 0 0 0 0 0 -0.6960 0.1492 -0.6924 N 0 0 0 0 0 0 0.5528 -0.1148 -0.2991 C 0 0 0 0 0 0 1.3085 0.9933 -0.1070 O 0 0 0 0 0 0 1.3197 -1.6738 -0.0283 S 0 0 0 0 0 0 -0.1259 -2.7439 -0.2890 C 0 0 0 0 0 0 0.1987 -4.2170 -0.0942 C 0 0 0 0 0 0 -0.2140 -4.8776 1.0113 C 0 0 0 0 0 0 0.0822 -6.2878 1.2498 C 0 0 0 0 0 0 -0.2867 -6.9077 2.2414 O 0 0 0 0 0 0 0.8024 -6.9008 0.2953 N 0 0 0 0 0 0 1.0137 -7.8728 0.4520 H 0 0 0 0 0 0 1.2748 -6.2916 -0.8912 C 0 0 0 0 0 0 0.9885 -4.9282 -1.1256 C 0 0 0 0 0 0 1.4581 -4.3250 -2.3149 C 0 0 0 0 0 0 2.2018 -5.0745 -3.2478 C 0 0 0 0 0 0 2.4818 -6.4325 -3.0026 C 0 0 0 0 0 0 2.0182 -7.0441 -1.8226 C 0 0 0 0 0 0 4.8752 6.5748 4.1998 H 0 0 0 0 0 0 3.3296 7.0072 4.9414 H 0 0 0 0 0 0 3.8218 5.3151 4.8465 H 0 0 0 0 0 0 2.6751 4.0703 3.1832 H 0 0 0 0 0 0 1.4142 5.9154 -0.5166 H 0 0 0 0 0 0 2.3678 8.0482 0.2247 H 0 0 0 0 0 0 1.5453 3.6184 -1.1114 H 0 0 0 0 0 0 -0.0223 4.0524 -0.3950 H 0 0 0 0 0 0 -0.8873 -2.4418 0.4316 H 0 0 0 0 0 0 -0.5593 -2.5813 -1.2765 H 0 0 0 0 0 0 -0.7822 -4.3547 1.7657 H 0 0 0 0 0 0 1.2618 -3.2846 -2.5248 H 0 0 0 0 0 0 2.5597 -4.6047 -4.1528 H 0 0 0 0 0 0 3.0531 -7.0045 -3.7196 H 0 0 0 0 0 0 2.2368 -8.0865 -1.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00876105 > -1.41958 > 9.47256e-05 > 1 > ZINC00876105-673 $$$$ ZINC00877379 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9163 -1.5916 1.3917 C 0 0 0 0 0 0 1.0511 -0.7616 0.1121 C 0 0 0 0 0 0 0.0247 0.2148 0.0797 O 0 0 0 0 0 0 -0.0482 1.0632 -0.9647 C 0 0 0 0 0 0 0.7378 1.0406 -1.9133 O 0 0 0 0 0 0 -1.1789 2.0305 -0.8521 C 0 0 0 0 0 0 -2.0671 2.0214 0.2493 C 0 0 0 0 0 0 -3.1242 2.9493 0.3244 C 0 0 0 0 0 0 -3.3140 3.9086 -0.6920 C 0 0 0 0 0 0 -2.4331 3.9148 -1.7993 C 0 0 0 0 0 0 -1.3766 2.9860 -1.8735 C 0 0 0 0 0 0 -4.4125 4.7987 -0.5460 N 0 0 0 0 0 0 -4.6953 5.9432 -1.1931 C 0 0 0 0 0 0 -3.9956 6.4395 -2.0719 O 0 0 0 0 0 0 -5.9797 6.6612 -0.7802 C 0 0 0 0 0 0 -6.8279 5.9502 0.6747 S 0 0 0 0 0 0 -8.1790 7.0663 0.7743 C 0 0 0 0 0 0 -9.0715 6.9443 1.7667 N 0 0 0 0 0 0 -9.0462 6.2518 2.4924 H 0 0 0 0 0 0 -10.0061 7.9400 1.5920 C 0 0 0 0 0 0 -9.5683 8.6263 0.4268 C 0 0 0 0 0 0 -8.4104 8.0627 -0.0818 N 0 0 0 0 0 0 -10.3596 9.7159 0.0122 C 0 0 0 0 0 0 -11.5065 10.0370 0.7722 C 0 0 0 0 0 0 -11.8258 9.2664 1.9141 C 0 0 0 0 0 0 -11.0998 8.2119 2.3537 N 0 0 0 0 0 0 1.0037 -0.9625 2.2778 H 0 0 0 0 0 0 -0.0488 -2.0972 1.4310 H 0 0 0 0 0 0 1.6950 -2.3525 1.4435 H 0 0 0 0 0 0 0.9768 -1.4064 -0.7649 H 0 0 0 0 0 0 2.0269 -0.2745 0.0801 H 0 0 0 0 0 0 -1.9483 1.3037 1.0482 H 0 0 0 0 0 0 -3.7862 2.9184 1.1775 H 0 0 0 0 0 0 -2.5479 4.6176 -2.6107 H 0 0 0 0 0 0 -0.7144 3.0114 -2.7279 H 0 0 0 0 0 0 -5.0750 4.5771 0.1826 H 0 0 0 0 0 0 -5.7365 7.7046 -0.5764 H 0 0 0 0 0 0 -6.6607 6.6542 -1.6319 H 0 0 0 0 0 0 -10.0846 10.2816 -0.8652 H 0 0 0 0 0 0 -12.1392 10.8663 0.4862 H 0 0 0 0 0 0 -12.7024 9.5075 2.4997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00877379 > -42.4897 > 0.000132093 > 1 > ZINC00877379-674 $$$$ ZINC00877379 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1675 -2.3027 -0.8748 C 0 0 0 0 0 0 0.8640 -0.9619 -0.6264 C 0 0 0 0 0 0 -0.1145 0.0548 -0.4980 O 0 0 0 0 0 0 0.2770 1.3248 -0.2743 C 0 0 0 0 0 0 1.4574 1.6624 -0.1706 O 0 0 0 0 0 0 -0.8670 2.2767 -0.1648 C 0 0 0 0 0 0 -2.2113 1.8506 -0.2809 C 0 0 0 0 0 0 -3.2677 2.7762 -0.1729 C 0 0 0 0 0 0 -3.0062 4.1448 0.0457 C 0 0 0 0 0 0 -1.6636 4.5730 0.1717 C 0 0 0 0 0 0 -0.6080 3.6464 0.0641 C 0 0 0 0 0 0 -4.1283 5.0101 0.1574 N 0 0 0 0 0 0 -4.1983 6.3516 0.0964 C 0 0 0 0 0 0 -3.2360 7.0926 -0.0854 O 0 0 0 0 0 0 -5.5866 6.9694 0.2616 C 0 0 0 0 0 0 -6.9717 5.7806 0.1807 S 0 0 0 0 0 0 -8.2853 6.9201 0.4001 C 0 0 0 0 0 0 -8.2199 8.2312 0.6437 N 0 0 0 0 0 0 -9.8317 5.5023 0.1508 H 0 0 0 0 0 0 -9.5433 8.6326 0.7286 C 0 0 0 0 0 0 -10.4023 7.5200 0.5295 C 0 0 0 0 0 0 -9.5691 6.4602 0.3265 N 0 0 0 0 0 0 -11.7932 7.6960 0.5735 C 0 0 0 0 0 0 -12.2593 9.0007 0.8193 C 0 0 0 0 0 0 -11.3184 10.0388 1.0042 C 0 0 0 0 0 0 -9.9764 9.8719 0.9625 N 0 0 0 0 0 0 -0.4963 -2.5584 -0.0487 H 0 0 0 0 0 0 -0.4270 -2.2720 -1.7881 H 0 0 0 0 0 0 0.8980 -3.1051 -0.9779 H 0 0 0 0 0 0 1.5357 -0.7273 -1.4536 H 0 0 0 0 0 0 1.4666 -1.0129 0.2818 H 0 0 0 0 0 0 -2.4475 0.8106 -0.4536 H 0 0 0 0 0 0 -4.2838 2.4217 -0.2660 H 0 0 0 0 0 0 -1.4143 5.6069 0.3578 H 0 0 0 0 0 0 0.4102 3.9972 0.1608 H 0 0 0 0 0 0 -5.0298 4.5658 0.2489 H 0 0 0 0 0 0 -5.6159 7.4907 1.2190 H 0 0 0 0 0 0 -5.7216 7.7253 -0.5130 H 0 0 0 0 0 0 -12.4774 6.8737 0.4265 H 0 0 0 0 0 0 -13.3190 9.2144 0.8674 H 0 0 0 0 0 0 -11.6567 11.0479 1.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 20 1 0 0 0 19 22 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00877379 > -42.0105 > 0.000113544 > 1 > ZINC00877379-675 $$$$ ZINC00877401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4596 2.1260 1.0795 C 0 0 0 0 0 0 -2.0178 1.3405 -0.1662 C 0 0 0 0 0 0 -1.7386 -0.1365 0.1253 C 0 0 0 0 0 0 -1.3778 -0.4792 1.2489 O 0 0 0 0 0 0 -1.9060 -0.9765 -0.9119 N 0 0 0 0 0 0 -1.7351 -2.3882 -0.9805 C 0 0 0 0 0 0 -1.8042 -2.9809 -2.2591 C 0 0 0 0 0 0 -1.6543 -4.3717 -2.4151 C 0 0 0 0 0 0 -1.4345 -5.2128 -1.3056 C 0 0 0 0 0 0 -1.3724 -4.6053 -0.0202 C 0 0 0 0 0 0 -1.5210 -3.2163 0.1479 C 0 0 0 0 0 0 -1.0973 -5.8441 1.2001 S 0 0 0 0 0 0 -1.0867 -7.0523 -0.0896 C 0 0 0 0 0 0 -1.2726 -6.5926 -1.3329 N 0 0 0 0 0 0 -0.8414 -8.7486 0.3100 S 0 0 0 0 0 0 -0.9343 -9.4700 -1.3671 C 0 0 0 0 0 0 -0.7601 -10.9882 -1.4311 C 0 0 0 0 0 0 -0.8256 -11.5447 -2.5247 O 0 0 0 0 0 0 -0.5431 -11.6172 -0.2648 N 0 0 0 0 0 0 -0.3417 -12.9902 0.0353 C 0 0 0 0 0 0 -0.3311 -14.0250 -0.9309 C 0 0 0 0 0 0 -0.1231 -15.3594 -0.5367 C 0 0 0 0 0 0 0.0752 -15.6693 0.8203 C 0 0 0 0 0 0 0.0659 -14.6451 1.7855 C 0 0 0 0 0 0 -0.1427 -13.2968 1.4011 C 0 0 0 0 0 0 -0.1651 -12.2388 2.2891 O 0 0 0 0 0 0 0.0322 -12.5130 3.6682 C 0 0 0 0 0 0 -2.6876 3.1616 0.8285 H 0 0 0 0 0 0 -3.3511 1.6863 1.5282 H 0 0 0 0 0 0 -1.6766 2.1342 1.8393 H 0 0 0 0 0 0 -1.1123 1.7856 -0.5793 H 0 0 0 0 0 0 -2.7904 1.4208 -0.9314 H 0 0 0 0 0 0 -2.1720 -0.5278 -1.7738 H 0 0 0 0 0 0 -1.9700 -2.3738 -3.1377 H 0 0 0 0 0 0 -1.7056 -4.8157 -3.3972 H 0 0 0 0 0 0 -1.4683 -2.8190 1.1506 H 0 0 0 0 0 0 -1.8992 -9.2216 -1.8099 H 0 0 0 0 0 0 -0.1675 -9.0152 -1.9948 H 0 0 0 0 0 0 -0.5196 -11.0099 0.5445 H 0 0 0 0 0 0 -0.4796 -13.8243 -1.9805 H 0 0 0 0 0 0 -0.1163 -16.1439 -1.2795 H 0 0 0 0 0 0 0.2349 -16.6946 1.1214 H 0 0 0 0 0 0 0.2216 -14.9218 2.8165 H 0 0 0 0 0 0 -0.7449 -13.1711 4.0592 H 0 0 0 0 0 0 1.0109 -12.9589 3.8502 H 0 0 0 0 0 0 -0.0137 -11.5800 4.2299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00877401 > -28.475 > 0.000137396 > 1 > ZINC00877401-676 $$$$ ZINC00877518 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.5297 11.6408 2.2820 C 0 0 0 0 0 0 -3.5487 10.1083 2.1647 C 0 0 0 0 0 0 -3.4262 9.5963 0.7121 C 0 0 1 0 0 0 -2.5824 10.1085 0.2477 H 0 0 0 0 0 0 -3.1380 8.0839 0.6606 C 0 0 0 0 0 0 -3.6314 7.3411 1.5065 O 0 0 0 0 0 0 -2.3303 7.6662 -0.3279 N 0 0 0 0 0 0 -2.1406 6.3490 -0.7963 C 0 0 0 0 0 0 -1.4708 6.2193 -1.9450 N 0 0 0 0 0 0 -1.4600 4.8814 -2.3301 C 0 0 0 0 0 0 -0.8827 4.3490 -3.5019 C 0 0 0 0 0 0 -0.9463 2.9715 -3.7893 C 0 0 0 0 0 0 -1.5917 2.0947 -2.8965 C 0 0 0 0 0 0 -2.1783 2.5960 -1.7188 C 0 0 0 0 0 0 -2.1150 3.9747 -1.4449 C 0 0 0 0 0 0 -2.7741 4.8597 -0.0721 S 0 0 0 0 0 0 -4.9174 10.0161 -0.2558 S 0 0 0 0 0 0 -4.4762 9.2817 -1.8048 C 0 0 0 0 0 0 -5.1769 8.1947 -2.1418 N 0 0 0 0 0 0 -4.6050 7.5852 -3.2190 C 0 0 0 0 0 0 -3.4460 8.0669 -3.8861 C 0 0 0 0 0 0 -3.1600 7.1225 -4.9358 C 0 0 0 0 0 0 -2.1675 7.0047 -5.9360 C 0 0 0 0 0 0 -2.1572 5.9096 -6.8219 C 0 0 0 0 0 0 -3.1431 4.9100 -6.7207 C 0 0 0 0 0 0 -4.1433 5.0047 -5.7355 C 0 0 0 0 0 0 -4.1552 6.1003 -4.8503 C 0 0 0 0 0 0 -5.0291 6.4034 -3.8081 N 0 0 0 0 0 0 -5.8227 5.8578 -3.5082 H 0 0 0 0 0 0 -2.8521 9.1923 -3.4628 N 0 0 0 0 0 0 -3.3759 9.7962 -2.3813 N 0 0 0 0 0 0 -2.6128 12.0597 1.8667 H 0 0 0 0 0 0 -4.3721 12.0927 1.7575 H 0 0 0 0 0 0 -3.5917 11.9490 3.3259 H 0 0 0 0 0 0 -4.4656 9.7210 2.6122 H 0 0 0 0 0 0 -2.7317 9.7036 2.7644 H 0 0 0 0 0 0 -1.9427 8.3816 -0.9266 H 0 0 0 0 0 0 -0.3972 5.0237 -4.1897 H 0 0 0 0 0 0 -0.4997 2.5891 -4.6965 H 0 0 0 0 0 0 -1.6365 1.0363 -3.1172 H 0 0 0 0 0 0 -2.6780 1.9342 -1.0263 H 0 0 0 0 0 0 -1.4053 7.7666 -6.0130 H 0 0 0 0 0 0 -1.3900 5.8367 -7.5793 H 0 0 0 0 0 0 -3.1320 4.0696 -7.3998 H 0 0 0 0 0 0 -4.8960 4.2333 -5.6611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 31 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M END > ZINC00877518 > 3_S_17_5_2_4 > -14.193 > 0.000133047 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC00877518-677 $$$$ ZINC00877519 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -4.5404 6.4498 -4.7332 C 0 0 0 0 0 0 -5.6159 7.3712 -4.1340 C 0 0 0 0 0 0 -5.0736 8.4270 -3.1439 C 0 0 2 0 0 0 -4.2797 8.9798 -3.6481 H 0 0 0 0 0 0 -4.4928 7.8095 -1.8566 C 0 0 0 0 0 0 -5.0435 6.8386 -1.3419 O 0 0 0 0 0 0 -3.3810 8.3867 -1.3729 N 0 0 0 0 0 0 -2.8407 8.2733 -0.0746 C 0 0 0 0 0 0 -1.7878 9.0483 0.2017 N 0 0 0 0 0 0 -1.4503 8.9138 1.5461 C 0 0 0 0 0 0 -0.4090 9.5835 2.2223 C 0 0 0 0 0 0 -0.1741 9.3747 3.5955 C 0 0 0 0 0 0 -0.9821 8.4782 4.3204 C 0 0 0 0 0 0 -2.0279 7.7929 3.6732 C 0 0 0 0 0 0 -2.2582 8.0140 2.3028 C 0 0 0 0 0 0 -3.4934 7.3103 1.2637 S 0 0 0 0 0 0 -6.3748 9.6444 -2.7502 S 0 0 0 0 0 0 -5.4968 10.6353 -1.5735 C 0 0 0 0 0 0 -5.8821 10.4861 -0.3025 N 0 0 0 0 0 0 -4.9842 11.0827 0.5316 C 0 0 0 0 0 0 -3.8288 11.7828 0.0904 C 0 0 0 0 0 0 -3.1401 12.2177 1.2787 C 0 0 0 0 0 0 -1.9514 12.9364 1.5426 C 0 0 0 0 0 0 -1.5301 13.1803 2.8643 C 0 0 0 0 0 0 -2.2934 12.7065 3.9479 C 0 0 0 0 0 0 -3.4817 11.9909 3.7124 C 0 0 0 0 0 0 -3.9048 11.7484 2.3911 C 0 0 0 0 0 0 -5.0265 11.0709 1.9175 N 0 0 0 0 0 0 -5.7398 10.6224 2.4722 H 0 0 0 0 0 0 -3.5769 11.8940 -1.2220 N 0 0 0 0 0 0 -4.4264 11.2822 -2.0667 N 0 0 0 0 0 0 -4.9823 5.7609 -5.4536 H 0 0 0 0 0 0 -3.7706 7.0216 -5.2520 H 0 0 0 0 0 0 -4.0545 5.8476 -3.9645 H 0 0 0 0 0 0 -6.3807 6.7654 -3.6448 H 0 0 0 0 0 0 -6.1239 7.8830 -4.9519 H 0 0 0 0 0 0 -2.9735 9.1230 -1.9304 H 0 0 0 0 0 0 0.2040 10.2760 1.6672 H 0 0 0 0 0 0 0.6268 9.9045 4.0919 H 0 0 0 0 0 0 -0.7976 8.3168 5.3743 H 0 0 0 0 0 0 -2.6543 7.1016 4.2177 H 0 0 0 0 0 0 -1.3583 13.2948 0.7138 H 0 0 0 0 0 0 -0.6173 13.7291 3.0460 H 0 0 0 0 0 0 -1.9660 12.8910 4.9609 H 0 0 0 0 0 0 -4.0618 11.6270 4.5481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 31 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M END > ZINC00877519 > 3_R_17_5_2_4 > -14.3109 > 0.000174991 > 1 > 3_R_17_5_2_4 > 3_R_17_5_2_4 > ZINC00877519-678 $$$$ ZINC00877521 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.4651 5.3206 -2.4665 C 0 0 0 0 0 0 5.9152 6.7288 -2.0455 C 0 0 0 0 0 0 5.9173 6.9485 -0.5165 C 0 0 1 0 0 0 6.4446 6.1102 -0.0595 H 0 0 0 0 0 0 6.6683 8.2378 -0.1343 C 0 0 0 0 0 0 6.5035 9.2547 -0.8035 O 0 0 0 0 0 0 7.4583 8.1677 0.9529 N 0 0 0 0 0 0 8.2006 9.1988 1.5874 C 0 0 0 0 0 0 8.5040 9.0270 2.9534 C 0 0 0 0 0 0 9.2340 10.0060 3.6503 C 0 0 0 0 0 0 9.6834 11.1604 2.9825 C 0 0 0 0 0 0 9.4087 11.3421 1.6061 C 0 0 0 0 0 0 8.6703 10.3529 0.9164 C 0 0 0 0 0 0 9.8871 12.5413 0.8604 C 0 0 0 0 0 0 9.7463 12.6936 -0.3512 O 0 0 0 0 0 0 10.5894 13.6374 1.6546 C 0 0 0 0 0 0 4.2163 6.9424 0.1430 S 0 0 0 0 0 0 4.5405 7.3207 1.8421 C 0 0 0 0 0 0 3.9537 8.4285 2.3028 N 0 0 0 0 0 0 4.3729 8.6872 3.5730 C 0 0 0 0 0 0 5.2869 7.8711 4.2929 C 0 0 0 0 0 0 5.4734 8.5029 5.5741 C 0 0 0 0 0 0 6.2371 8.2207 6.7303 C 0 0 0 0 0 0 6.1990 9.0742 7.8502 C 0 0 0 0 0 0 5.3936 10.2285 7.8320 C 0 0 0 0 0 0 4.6239 10.5320 6.6938 C 0 0 0 0 0 0 4.6611 9.6790 5.5734 C 0 0 0 0 0 0 3.9980 9.7720 4.3512 N 0 0 0 0 0 0 3.3646 10.5015 4.0603 H 0 0 0 0 0 0 5.7881 6.7655 3.7228 N 0 0 0 0 0 0 5.4071 6.4965 2.4615 N 0 0 0 0 0 0 6.1038 4.5523 -2.0305 H 0 0 0 0 0 0 4.4391 5.1194 -2.1569 H 0 0 0 0 0 0 5.5065 5.2102 -3.5504 H 0 0 0 0 0 0 5.2729 7.4728 -2.5199 H 0 0 0 0 0 0 6.9167 6.9068 -2.4411 H 0 0 0 0 0 0 7.4070 7.2943 1.4598 H 0 0 0 0 0 0 8.1727 8.1461 3.4836 H 0 0 0 0 0 0 9.4511 9.8687 4.6998 H 0 0 0 0 0 0 10.2459 11.8918 3.5438 H 0 0 0 0 0 0 8.4739 10.4937 -0.1376 H 0 0 0 0 0 0 11.5181 13.2606 2.0816 H 0 0 0 0 0 0 10.8271 14.4771 1.0018 H 0 0 0 0 0 0 9.9455 13.9977 2.4562 H 0 0 0 0 0 0 6.8565 7.3357 6.7508 H 0 0 0 0 0 0 6.7884 8.8414 8.7255 H 0 0 0 0 0 0 5.3658 10.8811 8.6929 H 0 0 0 0 0 0 4.0074 11.4194 6.6855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 31 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M END > ZINC00877521 > 3_S_17_5_2_4 > 3.63984 > 5.76929e-05 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC00877521-679 $$$$ ZINC00877523 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.5940 4.1319 1.7378 C 0 0 0 0 0 0 6.0623 5.5940 1.8121 C 0 0 0 0 0 0 6.0293 6.3257 0.4519 C 0 0 2 0 0 0 6.5273 5.6902 -0.2817 H 0 0 0 0 0 0 6.7938 7.6624 0.5060 C 0 0 0 0 0 0 6.7158 8.3631 1.5125 O 0 0 0 0 0 0 7.5151 7.9751 -0.5868 N 0 0 0 0 0 0 8.1450 9.1977 -0.9464 C 0 0 0 0 0 0 8.3419 10.2866 -0.0647 C 0 0 0 0 0 0 8.9394 11.4733 -0.5283 C 0 0 0 0 0 0 9.3446 11.5884 -1.8714 C 0 0 0 0 0 0 9.1638 10.5065 -2.7638 C 0 0 0 0 0 0 8.5771 9.3147 -2.2841 C 0 0 0 0 0 0 9.5829 10.5814 -4.1911 C 0 0 0 0 0 0 9.5718 9.6157 -4.9531 O 0 0 0 0 0 0 10.0283 11.9356 -4.7306 C 0 0 0 0 0 0 4.3114 6.5635 -0.1192 S 0 0 0 0 0 0 4.6105 7.5024 -1.5905 C 0 0 0 0 0 0 4.1457 8.7547 -1.5731 N 0 0 0 0 0 0 4.5945 9.4349 -2.6654 C 0 0 0 0 0 0 5.4149 8.8673 -3.6777 C 0 0 0 0 0 0 5.6799 9.9215 -4.6233 C 0 0 0 0 0 0 6.4169 10.0292 -5.8249 C 0 0 0 0 0 0 6.4940 11.2504 -6.5220 C 0 0 0 0 0 0 5.8287 12.3885 -6.0290 C 0 0 0 0 0 0 5.0852 12.3076 -4.8369 C 0 0 0 0 0 0 5.0101 11.0868 -4.1378 C 0 0 0 0 0 0 4.3497 10.7694 -2.9524 N 0 0 0 0 0 0 3.8025 11.3933 -2.3789 H 0 0 0 0 0 0 5.7876 7.5819 -3.5919 N 0 0 0 0 0 0 5.3831 6.8939 -2.5093 N 0 0 0 0 0 0 6.2050 3.5536 1.0444 H 0 0 0 0 0 0 5.6611 3.6547 2.7158 H 0 0 0 0 0 0 4.5565 4.0603 1.4102 H 0 0 0 0 0 0 7.0773 5.6143 2.2126 H 0 0 0 0 0 0 5.4479 6.1362 2.5328 H 0 0 0 0 0 0 7.4717 7.2886 -1.3279 H 0 0 0 0 0 0 8.0424 10.2429 0.9713 H 0 0 0 0 0 0 9.0831 12.2994 0.1531 H 0 0 0 0 0 0 9.7980 12.5136 -2.1955 H 0 0 0 0 0 0 8.4380 8.4871 -2.9669 H 0 0 0 0 0 0 9.2561 12.6843 -4.5558 H 0 0 0 0 0 0 10.9518 12.2522 -4.2473 H 0 0 0 0 0 0 10.2056 11.8701 -5.8038 H 0 0 0 0 0 0 6.9401 9.1619 -6.2028 H 0 0 0 0 0 0 7.0672 11.3107 -7.4362 H 0 0 0 0 0 0 5.8876 13.3236 -6.5673 H 0 0 0 0 0 0 4.5755 13.1839 -4.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 31 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M END > ZINC00877523 > 3_R_17_5_2_4 > 0.639305 > 7.2646e-05 > 1 > 3_R_17_5_2_4 > 3_R_17_5_2_4 > ZINC00877523-680 $$$$ ZINC00877597 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8010 -12.1192 -0.7935 C 0 0 0 0 0 0 2.3081 -11.9581 -0.8312 C 0 0 0 0 0 0 3.1339 -13.1002 -0.8789 C 0 0 0 0 0 0 4.5335 -12.9663 -0.9143 C 0 0 0 0 0 0 5.1218 -11.6872 -0.9024 C 0 0 0 0 0 0 4.2995 -10.5428 -0.8547 C 0 0 0 0 0 0 2.8740 -10.6585 -0.8181 C 0 0 0 0 0 0 2.3544 -9.3117 -0.7743 C 0 0 0 0 0 0 3.4802 -8.4458 -0.7858 C 0 0 0 0 0 0 4.6465 -9.1933 -0.8346 N 0 0 0 0 0 0 5.5812 -8.8170 -0.8527 H 0 0 0 0 0 0 3.4019 -7.0845 -0.7529 N 0 0 0 0 0 0 2.1205 -6.6978 -0.7082 C 0 0 0 0 0 0 1.0111 -7.4518 -0.6971 N 0 0 0 0 0 0 1.1189 -8.7924 -0.7291 N 0 0 0 0 0 0 1.8124 -4.9468 -0.6718 S 0 0 0 0 0 0 3.4703 -4.2845 -0.2909 C 0 0 0 0 0 0 3.5222 -2.7750 -0.0676 C 0 0 0 0 0 0 4.6137 -2.2468 0.1263 O 0 0 0 0 0 0 2.3488 -2.1186 -0.1060 N 0 0 0 0 0 0 2.0609 -0.7362 0.0581 C 0 0 0 0 0 0 2.9849 0.2136 0.5539 C 0 0 0 0 0 0 2.6085 1.5629 0.6953 C 0 0 0 0 0 0 1.3128 1.9946 0.3539 C 0 0 0 0 0 0 0.3861 1.0422 -0.1350 C 0 0 0 0 0 0 0.7596 -0.3082 -0.2773 C 0 0 0 0 0 0 1.0348 3.3327 0.5254 O 0 0 0 0 0 0 -0.2626 3.7970 0.1829 C 0 0 0 0 0 0 6.6303 -11.5428 -0.9406 C 0 0 0 0 0 0 0.3471 -11.6263 -1.6538 H 0 0 0 0 0 0 0.5066 -13.1687 -0.8089 H 0 0 0 0 0 0 0.3954 -11.6657 0.1114 H 0 0 0 0 0 0 2.6968 -14.0884 -0.8887 H 0 0 0 0 0 0 5.1500 -13.8530 -0.9507 H 0 0 0 0 0 0 4.1516 -4.5326 -1.1053 H 0 0 0 0 0 0 3.8515 -4.7715 0.6071 H 0 0 0 0 0 0 1.5624 -2.7156 -0.3195 H 0 0 0 0 0 0 3.9879 -0.0634 0.8397 H 0 0 0 0 0 0 3.3245 2.2777 1.0732 H 0 0 0 0 0 0 -0.6195 1.3216 -0.4081 H 0 0 0 0 0 0 0.0321 -1.0130 -0.6525 H 0 0 0 0 0 0 -0.3217 4.8691 0.3703 H 0 0 0 0 0 0 -0.4779 3.6350 -0.8741 H 0 0 0 0 0 0 -1.0312 3.3140 0.7877 H 0 0 0 0 0 0 6.9837 -11.0180 -0.0527 H 0 0 0 0 0 0 7.1227 -12.5151 -0.9753 H 0 0 0 0 0 0 6.9352 -10.9792 -1.8226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00877597 > -4.18121 > 0.000126723 > 1 > ZINC00877597-681 $$$$ ZINC00877598 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.7339 -1.2856 -0.4021 C 0 0 0 0 0 0 -1.2281 -1.1903 -0.2527 C 0 0 0 0 0 0 -0.4471 -2.3644 -0.2640 C 0 0 0 0 0 0 0.9507 -2.2913 -0.1265 C 0 0 0 0 0 0 1.5820 -1.0418 0.0239 C 0 0 0 0 0 0 0.8044 0.1344 0.0356 C 0 0 0 0 0 0 -0.6185 0.0806 -0.1029 C 0 0 0 0 0 0 -1.0876 1.4455 -0.0483 C 0 0 0 0 0 0 0.0638 2.2599 0.1194 C 0 0 0 0 0 0 1.1978 1.4645 0.1694 N 0 0 0 0 0 0 2.1413 1.7997 0.2836 H 0 0 0 0 0 0 0.0348 3.6201 0.2145 N 0 0 0 0 0 0 -1.2267 4.0617 0.1253 C 0 0 0 0 0 0 -2.3580 3.3571 -0.0295 N 0 0 0 0 0 0 -2.2987 2.0163 -0.1214 N 0 0 0 0 0 0 -1.4692 5.8183 0.2425 S 0 0 0 0 0 0 0.2228 6.4447 -0.0340 C 0 0 0 0 0 0 0.3397 7.9634 -0.1403 C 0 0 0 0 0 0 1.4481 8.4546 -0.3390 O 0 0 0 0 0 0 -0.7961 8.6674 -0.0075 N 0 0 0 0 0 0 -1.0414 10.0650 -0.0539 C 0 0 0 0 0 0 -0.0392 11.0461 -0.2480 C 0 0 0 0 0 0 -0.3814 12.4104 -0.2787 C 0 0 0 0 0 0 -1.7214 12.8036 -0.1160 C 0 0 0 0 0 0 -2.7220 11.8330 0.0780 C 0 0 0 0 0 0 -2.3901 10.4554 0.1108 C 0 0 0 0 0 0 -3.3142 9.4458 0.2969 O 0 0 0 0 0 0 -4.6792 9.8028 0.4561 C 0 0 0 0 0 0 3.0885 -0.9629 0.1721 C 0 0 0 0 0 0 -3.0617 -0.7320 -1.2825 H 0 0 0 0 0 0 -3.0647 -2.3189 -0.5078 H 0 0 0 0 0 0 -3.2276 -0.8584 0.4714 H 0 0 0 0 0 0 -0.9174 -3.3304 -0.3786 H 0 0 0 0 0 0 1.5327 -3.2017 -0.1375 H 0 0 0 0 0 0 0.8668 6.1093 0.7792 H 0 0 0 0 0 0 0.6154 6.0118 -0.9546 H 0 0 0 0 0 0 -1.6269 8.1107 0.1483 H 0 0 0 0 0 0 0.9988 10.7812 -0.3756 H 0 0 0 0 0 0 0.3883 13.1539 -0.4275 H 0 0 0 0 0 0 -1.9825 13.8518 -0.1399 H 0 0 0 0 0 0 -3.7386 12.1730 0.1994 H 0 0 0 0 0 0 -5.0607 10.3231 -0.4235 H 0 0 0 0 0 0 -5.2740 8.8988 0.5872 H 0 0 0 0 0 0 -4.8282 10.4257 1.3392 H 0 0 0 0 0 0 3.3522 -0.4987 1.1227 H 0 0 0 0 0 0 3.5439 -1.9532 0.1430 H 0 0 0 0 0 0 3.5185 -0.3705 -0.6358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00877598 > -7.98069 > 7.9536e-05 > 1 > ZINC00877598-682 $$$$ ZINC00877829 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.0688 -6.1094 6.6655 C 0 0 0 0 0 0 1.9087 -4.9773 6.1107 C 0 0 0 0 0 0 2.5637 -5.1253 4.8690 C 0 0 0 0 0 0 3.3473 -4.0728 4.3550 C 0 0 0 0 0 0 3.4748 -2.8767 5.0870 C 0 0 0 0 0 0 2.8292 -2.7243 6.3294 C 0 0 0 0 0 0 2.0444 -3.7769 6.8408 C 0 0 0 0 0 0 4.4492 -1.5335 4.4125 S 0 0 0 0 0 0 5.6601 -2.1123 3.8132 O 0 0 0 0 0 0 4.5463 -0.4449 5.3962 O 0 0 0 0 0 0 3.4754 -0.9964 3.0945 N 0 0 0 0 0 0 2.1803 -0.4562 3.1751 C 0 0 0 0 0 0 1.6308 0.0160 4.3231 C 0 0 0 0 0 0 0.2737 0.5571 4.3209 C 0 0 0 0 0 0 -0.3084 0.9834 5.3142 O 0 0 0 0 0 0 -0.3321 0.5514 3.1192 N 0 0 0 0 0 0 -1.2658 0.9270 3.0812 H 0 0 0 0 0 0 0.2571 0.0660 1.9545 C 0 0 0 0 0 0 1.4578 -0.4243 1.9762 N 0 0 0 0 0 0 -0.8820 0.2333 0.5552 S 0 0 0 0 0 0 0.1465 -0.4087 -0.7950 C 0 0 0 0 0 0 -0.6312 -0.3617 -2.0998 C 0 0 0 0 0 0 -1.3800 -1.4912 -2.4970 C 0 0 0 0 0 0 -2.1129 -1.4738 -3.6994 C 0 0 0 0 0 0 -2.1035 -0.3245 -4.5118 C 0 0 0 0 0 0 -1.3630 0.8066 -4.1189 C 0 0 0 0 0 0 -0.6285 0.7946 -2.9169 C 0 0 0 0 0 0 0.2578 2.2091 -2.4698 Cl 0 0 0 0 0 0 1.6785 -6.7550 7.2983 H 0 0 0 0 0 0 0.2423 -5.7244 7.2636 H 0 0 0 0 0 0 0.6476 -6.7147 5.8622 H 0 0 0 0 0 0 2.4705 -6.0448 4.3087 H 0 0 0 0 0 0 3.8563 -4.1752 3.4079 H 0 0 0 0 0 0 2.9375 -1.8022 6.8823 H 0 0 0 0 0 0 1.5501 -3.6580 7.7947 H 0 0 0 0 0 0 3.7123 -1.4391 2.2104 H 0 0 0 0 0 0 2.1670 0.0182 5.2586 H 0 0 0 0 0 0 0.4360 -1.4355 -0.5697 H 0 0 0 0 0 0 1.0701 0.1664 -0.8666 H 0 0 0 0 0 0 -1.3975 -2.3768 -1.8781 H 0 0 0 0 0 0 -2.6840 -2.3417 -3.9980 H 0 0 0 0 0 0 -2.6658 -0.3083 -5.4344 H 0 0 0 0 0 0 -1.3585 1.6905 -4.7399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC00877829 > -17.2614 > 0.000103458 > 1 > ZINC00877829-683 $$$$ ZINC00878059 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9453 8.0524 2.8870 C 0 0 0 0 0 0 -0.8847 7.0267 1.7740 C 0 0 0 0 0 0 -2.0391 6.7285 1.0229 C 0 0 0 0 0 0 -1.9837 5.7722 -0.0075 C 0 0 0 0 0 0 -0.7721 5.1113 -0.2881 C 0 0 0 0 0 0 0.4095 5.3976 0.4627 C 0 0 0 0 0 0 0.3270 6.3621 1.4930 C 0 0 0 0 0 0 1.4527 4.5587 -0.0706 C 0 0 0 0 0 0 0.8615 3.8053 -1.1211 C 0 0 0 0 0 0 -0.4783 4.1414 -1.2443 N 0 0 0 0 0 0 -1.1184 3.7387 -1.9105 H 0 0 0 0 0 0 1.5297 2.8897 -1.8784 N 0 0 0 0 0 0 2.7989 2.8039 -1.4684 C 0 0 0 0 0 0 3.4311 3.4778 -0.4954 N 0 0 0 0 0 0 2.7496 4.3875 0.2244 N 0 0 0 0 0 0 3.7518 1.5548 -2.2878 S 0 0 0 0 0 0 4.0586 0.4643 -0.8625 C 0 0 0 0 0 0 2.7880 0.0312 -0.1266 C 0 0 0 0 0 0 2.8212 -0.0974 1.0932 O 0 0 0 0 0 0 1.7083 -0.2012 -0.8910 N 0 0 0 0 0 0 0.3710 -0.5201 -0.5350 C 0 0 0 0 0 0 -0.0547 -0.8464 0.7750 C 0 0 0 0 0 0 -1.4036 -1.1475 1.0452 C 0 0 0 0 0 0 -2.3353 -1.1224 -0.0194 C 0 0 0 0 0 0 -1.9181 -0.8037 -1.3251 C 0 0 0 0 0 0 -0.5619 -0.5008 -1.5944 C 0 0 0 0 0 0 -0.0784 -0.1811 -2.8479 O 0 0 0 0 0 0 -0.9949 -0.1233 -3.9303 C 0 0 0 0 0 0 -1.7268 -1.4521 2.3494 O 0 0 0 0 0 0 -3.0792 -1.7573 2.6550 C 0 0 0 0 0 0 0.0108 8.5654 2.9957 H 0 0 0 0 0 0 -1.7084 8.8046 2.6849 H 0 0 0 0 0 0 -1.1834 7.5664 3.8335 H 0 0 0 0 0 0 -2.9719 7.2309 1.2355 H 0 0 0 0 0 0 -2.8735 5.5493 -0.5779 H 0 0 0 0 0 0 1.2140 6.5833 2.0694 H 0 0 0 0 0 0 4.7106 0.9852 -0.1601 H 0 0 0 0 0 0 4.5951 -0.4226 -1.1968 H 0 0 0 0 0 0 1.8279 -0.0269 -1.8803 H 0 0 0 0 0 0 0.6379 -0.8760 1.6017 H 0 0 0 0 0 0 -3.3784 -1.3479 0.1390 H 0 0 0 0 0 0 -2.6627 -0.8022 -2.1054 H 0 0 0 0 0 0 -0.4601 0.1547 -4.8385 H 0 0 0 0 0 0 -1.4641 -1.0919 -4.1076 H 0 0 0 0 0 0 -1.7666 0.6284 -3.7597 H 0 0 0 0 0 0 -3.7376 -0.9165 2.4328 H 0 0 0 0 0 0 -3.4212 -2.6395 2.1124 H 0 0 0 0 0 0 -3.1670 -1.9715 3.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00878059 > -8.73884 > 7.62107e-05 > 1 > ZINC00878059-684 $$$$ ZINC00878062 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.3777 -5.4216 0.7180 C 0 0 0 0 0 0 -8.8660 -5.3362 0.6726 C 0 0 0 0 0 0 -8.0930 -6.5129 0.6116 C 0 0 0 0 0 0 -6.6891 -6.4341 0.5664 C 0 0 0 0 0 0 -6.0553 -5.1765 0.5808 C 0 0 0 0 0 0 -6.8204 -3.9713 0.6402 C 0 0 0 0 0 0 -8.2295 -4.0778 0.6847 C 0 0 0 0 0 0 -5.8773 -2.8819 0.6383 C 0 0 0 0 0 0 -4.5854 -3.4706 0.5783 C 0 0 0 0 0 0 -4.7004 -4.8530 0.5442 N 0 0 0 0 0 0 -3.9299 -5.5021 0.5004 H 0 0 0 0 0 0 -3.4206 -2.7612 0.5579 N 0 0 0 0 0 0 -3.6812 -1.4480 0.6000 C 0 0 0 0 0 0 -4.8666 -0.8229 0.6615 N 0 0 0 0 0 0 -6.0000 -1.5478 0.6794 N 0 0 0 0 0 0 -2.2786 -0.3570 0.5987 S 0 0 0 0 0 0 -0.9775 -1.4409 -0.0825 C 0 0 0 0 0 0 0.3387 -0.7348 -0.3974 C 0 0 0 0 0 0 1.2089 -1.3493 -1.0086 O 0 0 0 0 0 0 0.4526 0.5382 0.0197 N 0 0 0 0 0 0 1.5219 1.4649 -0.1384 C 0 0 0 0 0 0 2.8563 1.0473 -0.3618 C 0 0 0 0 0 0 3.8910 1.9918 -0.4772 C 0 0 0 0 0 0 3.6061 3.3623 -0.3567 C 0 0 0 0 0 0 2.2883 3.7954 -0.1226 C 0 0 0 0 0 0 1.2348 2.8509 -0.0169 C 0 0 0 0 0 0 -0.1984 3.3143 0.2308 C 0 0 0 0 0 0 2.0088 5.4938 0.0417 Cl 0 0 0 0 0 0 -10.7861 -5.4050 -0.2928 H 0 0 0 0 0 0 -10.7027 -6.3414 1.2052 H 0 0 0 0 0 0 -10.7989 -4.5821 1.2722 H 0 0 0 0 0 0 -8.5741 -7.4805 0.5986 H 0 0 0 0 0 0 -6.1046 -7.3416 0.5203 H 0 0 0 0 0 0 -8.8181 -3.1725 0.7281 H 0 0 0 0 0 0 -1.3436 -1.8989 -1.0020 H 0 0 0 0 0 0 -0.7750 -2.2491 0.6206 H 0 0 0 0 0 0 -0.3883 0.8999 0.4464 H 0 0 0 0 0 0 3.1140 0.0013 -0.4383 H 0 0 0 0 0 0 4.9049 1.6621 -0.6503 H 0 0 0 0 0 0 4.4025 4.0876 -0.4378 H 0 0 0 0 0 0 -0.4595 3.1799 1.2806 H 0 0 0 0 0 0 -0.3525 4.3621 -0.0214 H 0 0 0 0 0 0 -0.9056 2.7506 -0.3778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00878062 > -1.54093 > 0.000106025 > 1 > ZINC00878062-685 $$$$ ZINC00878067 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -11.1756 -4.3905 -0.1582 C 0 0 0 0 0 0 -10.3296 -3.1414 -0.0207 C 0 0 0 0 0 0 -10.9260 -1.9219 0.3572 C 0 0 0 0 0 0 -10.1404 -0.7621 0.4879 C 0 0 0 0 0 0 -8.7549 -0.8208 0.2419 C 0 0 0 0 0 0 -8.1301 -2.0476 -0.1402 C 0 0 0 0 0 0 -8.9418 -3.1986 -0.2646 C 0 0 0 0 0 0 -6.7279 -1.7626 -0.3102 C 0 0 0 0 0 0 -6.5630 -0.3804 -0.0252 C 0 0 0 0 0 0 -7.7880 0.1805 0.3062 N 0 0 0 0 0 0 -7.9405 1.1471 0.5501 H 0 0 0 0 0 0 -5.3678 0.2747 -0.0765 N 0 0 0 0 0 0 -4.3926 -0.5731 -0.4288 C 0 0 0 0 0 0 -4.4732 -1.8815 -0.7146 N 0 0 0 0 0 0 -5.6652 -2.5028 -0.6553 N 0 0 0 0 0 0 -2.7546 0.1047 -0.5633 S 0 0 0 0 0 0 -2.9267 1.6666 0.3657 C 0 0 0 0 0 0 -1.6243 2.4343 0.5769 C 0 0 0 0 0 0 -1.6623 3.4860 1.2098 O 0 0 0 0 0 0 -0.5159 1.8916 0.0455 N 0 0 0 0 0 0 0.8208 2.3526 0.0674 C 0 0 0 0 0 0 1.2287 3.4817 0.6516 N 0 0 0 0 0 0 2.6032 3.6827 0.5142 C 0 0 0 0 0 0 3.2408 2.6871 -0.1868 C 0 0 0 0 0 0 2.1190 1.4523 -0.7009 S 0 0 0 0 0 0 4.6927 2.5873 -0.5146 C 0 0 0 0 0 0 -11.2125 -4.9262 0.7906 H 0 0 0 0 0 0 -12.1956 -4.1412 -0.4523 H 0 0 0 0 0 0 -10.7629 -5.0592 -0.9143 H 0 0 0 0 0 0 -11.9884 -1.8714 0.5489 H 0 0 0 0 0 0 -10.6063 0.1686 0.7776 H 0 0 0 0 0 0 -8.4793 -4.1322 -0.5515 H 0 0 0 0 0 0 -3.3543 1.4525 1.3458 H 0 0 0 0 0 0 -3.6279 2.3198 -0.1544 H 0 0 0 0 0 0 -0.6709 1.0209 -0.4403 H 0 0 0 0 0 0 3.0452 4.5674 0.9498 H 0 0 0 0 0 0 5.1236 1.6802 -0.0904 H 0 0 0 0 0 0 4.8447 2.5612 -1.5939 H 0 0 0 0 0 0 5.2460 3.4391 -0.1181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00878067 > -12.3571 > 0.000136378 > 1 > ZINC00878067-686 $$$$ ZINC00878071 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.6960 -14.2650 -0.0652 C 0 0 0 0 0 0 3.6957 -12.9517 -0.8203 C 0 0 0 0 0 0 4.1297 -12.9066 -2.1602 C 0 0 0 0 0 0 4.1270 -11.6878 -2.8628 C 0 0 0 0 0 0 3.6883 -10.5108 -2.2259 C 0 0 0 0 0 0 3.2423 -10.5350 -0.8687 C 0 0 0 0 0 0 3.2547 -11.7725 -0.1849 C 0 0 0 0 0 0 2.8684 -9.1848 -0.5317 C 0 0 0 0 0 0 3.1037 -8.4023 -1.6942 C 0 0 0 0 0 0 3.5970 -9.2075 -2.7105 N 0 0 0 0 0 0 3.8430 -8.8910 -3.6358 H 0 0 0 0 0 0 2.8713 -7.0610 -1.7744 N 0 0 0 0 0 0 2.3982 -6.6051 -0.6099 C 0 0 0 0 0 0 2.1477 -7.2811 0.5242 N 0 0 0 0 0 0 2.3873 -8.6037 0.5763 N 0 0 0 0 0 0 2.0469 -4.8629 -0.6043 S 0 0 0 0 0 0 1.9248 -4.5190 1.1854 C 0 0 0 0 0 0 1.7750 -3.0421 1.5444 C 0 0 0 0 0 0 1.6949 -2.7284 2.7288 O 0 0 0 0 0 0 1.7322 -2.1734 0.5183 N 0 0 0 0 0 0 1.5977 -0.7581 0.5139 C 0 0 0 0 0 0 1.7275 0.0552 1.6643 C 0 0 0 0 0 0 1.5907 1.4528 1.5643 C 0 0 0 0 0 0 1.3281 2.0698 0.3265 C 0 0 0 0 0 0 1.2058 1.2561 -0.8258 C 0 0 0 0 0 0 1.3425 -0.1423 -0.7290 C 0 0 0 0 0 0 1.2100 3.4421 0.3250 O 0 0 0 0 0 0 0.9346 4.0901 -0.9079 C 0 0 0 0 0 0 2.7372 -14.7695 -0.1875 H 0 0 0 0 0 0 4.4818 -14.9263 -0.4315 H 0 0 0 0 0 0 3.8648 -14.1020 0.9997 H 0 0 0 0 0 0 4.4659 -13.8070 -2.6545 H 0 0 0 0 0 0 4.4620 -11.6625 -3.8896 H 0 0 0 0 0 0 2.9179 -11.8027 0.8415 H 0 0 0 0 0 0 2.8177 -4.8984 1.6834 H 0 0 0 0 0 0 1.0733 -5.0600 1.5995 H 0 0 0 0 0 0 1.7750 -2.6206 -0.3862 H 0 0 0 0 0 0 1.9375 -0.3632 2.6365 H 0 0 0 0 0 0 1.6902 2.0613 2.4511 H 0 0 0 0 0 0 1.0074 1.6802 -1.7977 H 0 0 0 0 0 0 1.2445 -0.7384 -1.6243 H 0 0 0 0 0 0 1.7305 3.9197 -1.6341 H 0 0 0 0 0 0 -0.0164 3.7599 -1.3281 H 0 0 0 0 0 0 0.8654 5.1650 -0.7415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00878071 > -2.03545 > 0.000104643 > 1 > ZINC00878071-687 $$$$ ZINC00878072 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.0064 -10.0895 -0.4315 C 0 0 0 0 0 0 0.6263 -8.7168 -0.2697 C 0 0 0 0 0 0 2.0222 -8.5833 -0.1308 C 0 0 0 0 0 0 2.5987 -7.3084 0.0167 C 0 0 0 0 0 0 1.7787 -6.1634 0.0240 C 0 0 0 0 0 0 0.3615 -6.2764 -0.1176 C 0 0 0 0 0 0 -0.1928 -7.5688 -0.2642 C 0 0 0 0 0 0 -0.1674 -4.9369 -0.0697 C 0 0 0 0 0 0 0.9473 -4.0721 0.0982 C 0 0 0 0 0 0 2.1161 -4.8178 0.1542 N 0 0 0 0 0 0 3.0439 -4.4398 0.2697 H 0 0 0 0 0 0 0.8566 -2.7144 0.1881 N 0 0 0 0 0 0 -0.4235 -2.3302 0.0937 C 0 0 0 0 0 0 -1.5217 -3.0858 -0.0616 N 0 0 0 0 0 0 -1.4028 -4.4233 -0.1485 N 0 0 0 0 0 0 -0.7451 -0.5859 0.2042 S 0 0 0 0 0 0 0.9163 0.1151 -0.0788 C 0 0 0 0 0 0 0.9637 1.6369 -0.1945 C 0 0 0 0 0 0 2.0480 2.1767 -0.3994 O 0 0 0 0 0 0 -0.2026 2.2893 -0.0626 N 0 0 0 0 0 0 -0.5113 3.6740 -0.1168 C 0 0 0 0 0 0 0.4449 4.6985 -0.3183 C 0 0 0 0 0 0 0.0410 6.0456 -0.3564 C 0 0 0 0 0 0 -1.3153 6.3785 -0.1938 C 0 0 0 0 0 0 -2.2704 5.3645 0.0076 C 0 0 0 0 0 0 -1.8762 4.0037 0.0479 C 0 0 0 0 0 0 -2.7531 2.9541 0.2415 O 0 0 0 0 0 0 -4.1328 3.2496 0.4004 C 0 0 0 0 0 0 -0.0601 -10.3500 -1.4880 H 0 0 0 0 0 0 0.6032 -10.8497 0.0734 H 0 0 0 0 0 0 -0.9979 -10.1158 -0.0075 H 0 0 0 0 0 0 2.6564 -9.4584 -0.1373 H 0 0 0 0 0 0 3.6697 -7.2157 0.1232 H 0 0 0 0 0 0 -1.2636 -7.6656 -0.3737 H 0 0 0 0 0 0 1.3269 -0.3051 -0.9973 H 0 0 0 0 0 0 1.5760 -0.1857 0.7354 H 0 0 0 0 0 0 -1.0069 1.6965 0.0985 H 0 0 0 0 0 0 1.4937 4.4804 -0.4460 H 0 0 0 0 0 0 0.7758 6.8225 -0.5107 H 0 0 0 0 0 0 -1.6238 7.4135 -0.2232 H 0 0 0 0 0 0 -3.3012 5.6586 0.1288 H 0 0 0 0 0 0 -4.3091 3.8702 1.2799 H 0 0 0 0 0 0 -4.5385 3.7467 -0.4818 H 0 0 0 0 0 0 -4.6856 2.3202 0.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00878072 > -5.76668 > 9.0526e-05 > 1 > ZINC00878072-688 $$$$ ZINC00878176 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.7476 2.4713 0.5670 C 0 0 0 0 0 0 -5.7385 1.2479 -0.3366 C 0 0 0 0 0 0 -6.8872 0.9523 -1.0988 C 0 0 0 0 0 0 -6.9041 -0.1633 -1.9539 C 0 0 0 0 0 0 -5.7736 -0.9943 -2.0447 C 0 0 0 0 0 0 -4.6183 -0.7169 -1.2849 C 0 0 0 0 0 0 -4.5953 0.4170 -0.4319 C 0 0 0 0 0 0 -3.5068 0.7342 0.2915 N 0 0 0 0 0 0 -2.2656 1.1785 -0.3202 C 0 0 0 0 0 0 -1.3563 1.8167 0.6780 C 0 0 0 0 0 0 -1.3673 3.1236 0.9397 N 0 0 0 0 0 0 -0.4175 3.3040 1.9190 N 0 0 0 0 0 0 0.0730 2.0884 2.1757 C 0 0 0 0 0 0 -0.4894 1.1141 1.4337 N 0 0 0 0 0 0 -0.2309 -0.3166 1.4459 C 0 0 0 0 0 0 1.3375 1.7498 3.3590 S 0 0 0 0 0 0 1.5289 3.4250 4.0661 C 0 0 0 0 0 0 2.5606 3.5338 5.1894 C 0 0 0 0 0 0 2.6365 4.5804 5.8272 O 0 0 0 0 0 0 3.3254 2.4497 5.4100 N 0 0 0 0 0 0 4.3558 2.2349 6.3648 C 0 0 0 0 0 0 4.7624 0.9005 6.5831 C 0 0 0 0 0 0 5.7873 0.6067 7.5035 C 0 0 0 0 0 0 6.4201 1.6456 8.2094 C 0 0 0 0 0 0 6.0299 2.9790 7.9923 C 0 0 0 0 0 0 5.0051 3.2765 7.0726 C 0 0 0 0 0 0 7.4052 1.3617 9.0924 F 0 0 0 0 0 0 -3.4407 -1.6713 -1.3875 C 0 0 0 0 0 0 -4.9260 3.1417 0.3114 H 0 0 0 0 0 0 -6.6769 3.0327 0.4698 H 0 0 0 0 0 0 -5.6431 2.1739 1.6105 H 0 0 0 0 0 0 -7.7620 1.5828 -1.0351 H 0 0 0 0 0 0 -7.7864 -0.3845 -2.5371 H 0 0 0 0 0 0 -5.8015 -1.8543 -2.6976 H 0 0 0 0 0 0 -3.7367 1.3486 1.0603 H 0 0 0 0 0 0 -2.4876 1.9050 -1.1037 H 0 0 0 0 0 0 -1.7454 0.3502 -0.7983 H 0 0 0 0 0 0 -1.1338 -0.8662 1.1789 H 0 0 0 0 0 0 0.0767 -0.6387 2.4407 H 0 0 0 0 0 0 0.5594 -0.5520 0.7332 H 0 0 0 0 0 0 1.8143 4.1202 3.2759 H 0 0 0 0 0 0 0.5667 3.7614 4.4543 H 0 0 0 0 0 0 3.0796 1.6627 4.8269 H 0 0 0 0 0 0 4.2889 0.0881 6.0515 H 0 0 0 0 0 0 6.0925 -0.4152 7.6719 H 0 0 0 0 0 0 6.5206 3.7753 8.5318 H 0 0 0 0 0 0 4.7417 4.3129 6.9248 H 0 0 0 0 0 0 -2.9551 -1.7985 -0.4199 H 0 0 0 0 0 0 -3.7652 -2.6569 -1.7210 H 0 0 0 0 0 0 -2.7106 -1.2951 -2.1031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00878176 > -25.1815 > 8.34855e-05 > 1 > ZINC00878176-689 $$$$ ZINC00878472 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7179 0.3089 -0.8910 C 0 0 0 0 0 0 -1.3578 -0.2880 -1.2087 C 0 0 0 0 0 0 -1.2742 -1.6199 -1.6661 C 0 0 0 0 0 0 -0.0246 -2.1966 -1.9645 C 0 0 0 0 0 0 1.1612 -1.4501 -1.8082 C 0 0 0 0 0 0 1.0791 -0.1161 -1.3498 C 0 0 0 0 0 0 -0.1709 0.4661 -1.0540 C 0 0 0 0 0 0 -0.1502 1.8570 -0.5855 C 0 0 0 0 0 0 0.9935 2.5540 -0.4098 C 0 0 0 0 0 0 2.2912 1.9317 -0.7246 C 0 0 0 0 0 0 3.3788 2.4873 -0.5855 O 0 0 0 0 0 0 2.2488 0.6648 -1.1757 N 0 0 0 0 0 0 3.1338 0.2394 -1.3919 H 0 0 0 0 0 0 0.9706 4.0173 0.0307 C 0 0 0 0 0 0 0.7567 4.2106 1.4813 N 0 0 0 0 0 0 1.8507 3.7198 2.3423 C 0 0 0 0 0 0 2.9219 4.7902 2.5931 C 0 0 0 0 0 0 2.5891 5.4897 3.7754 O 0 0 0 0 0 0 -0.4096 4.7057 2.0109 C 0 0 0 0 0 0 -1.9034 4.6691 1.2495 S 0 0 0 0 0 0 -0.1584 5.3150 3.2015 N 0 0 0 0 0 0 -1.0470 5.9231 4.1282 C 0 0 0 0 0 0 -1.9324 6.9628 3.7597 C 0 0 0 0 0 0 -2.7571 7.5689 4.7275 C 0 0 0 0 0 0 -2.6875 7.1554 6.0719 C 0 0 0 0 0 0 -1.7863 6.1421 6.4495 C 0 0 0 0 0 0 -0.9624 5.5349 5.4819 C 0 0 0 0 0 0 -1.6863 5.6486 8.0992 Cl 0 0 0 0 0 0 2.5009 -2.0866 -2.1319 C 0 0 0 0 0 0 -2.9151 1.1696 -1.5308 H 0 0 0 0 0 0 -3.5189 -0.4142 -1.0458 H 0 0 0 0 0 0 -2.7582 0.6351 0.1488 H 0 0 0 0 0 0 -2.1711 -2.2096 -1.7909 H 0 0 0 0 0 0 0.0150 -3.2183 -2.3135 H 0 0 0 0 0 0 -1.0964 2.3335 -0.3888 H 0 0 0 0 0 0 1.9149 4.4910 -0.2396 H 0 0 0 0 0 0 0.2278 4.5464 -0.5664 H 0 0 0 0 0 0 1.4732 3.3047 3.2789 H 0 0 0 0 0 0 2.3318 2.8752 1.8532 H 0 0 0 0 0 0 3.8898 4.3086 2.7424 H 0 0 0 0 0 0 3.0314 5.4702 1.7462 H 0 0 0 0 0 0 3.3021 6.0790 3.9866 H 0 0 0 0 0 0 0.8159 5.2562 3.5028 H 0 0 0 0 0 0 -1.9863 7.3010 2.7345 H 0 0 0 0 0 0 -3.4406 8.3534 4.4374 H 0 0 0 0 0 0 -3.3186 7.6193 6.8159 H 0 0 0 0 0 0 -0.2690 4.7644 5.7859 H 0 0 0 0 0 0 3.1396 -2.0994 -1.2483 H 0 0 0 0 0 0 2.3802 -3.1151 -2.4729 H 0 0 0 0 0 0 3.0062 -1.5293 -2.9211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00878472 > 14.9627 > 4.7529e-05 > 1 > ZINC00878472-690 $$$$ ZINC00878473 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7185 0.3065 -0.8881 C 0 0 0 0 0 0 -1.3583 -0.2905 -1.2053 C 0 0 0 0 0 0 -1.2744 -1.6229 -1.6612 C 0 0 0 0 0 0 -0.0248 -2.1995 -1.9594 C 0 0 0 0 0 0 1.1609 -1.4525 -1.8043 C 0 0 0 0 0 0 1.0786 -0.1181 -1.3472 C 0 0 0 0 0 0 -0.1715 0.4641 -1.0517 C 0 0 0 0 0 0 -0.1511 1.8555 -0.5847 C 0 0 0 0 0 0 0.9925 2.5530 -0.4101 C 0 0 0 0 0 0 2.2902 1.9308 -0.7247 C 0 0 0 0 0 0 3.3777 2.4868 -0.5866 O 0 0 0 0 0 0 2.2481 0.6634 -1.1745 N 0 0 0 0 0 0 3.1331 0.2382 -1.3909 H 0 0 0 0 0 0 0.9691 4.0171 0.0281 C 0 0 0 0 0 0 0.7586 4.2126 1.4789 N 0 0 0 0 0 0 1.8578 3.7290 2.3373 C 0 0 0 0 0 0 2.9238 4.8056 2.5827 C 0 0 0 0 0 0 2.5954 5.4998 3.7695 O 0 0 0 0 0 0 -0.4078 4.7054 2.0109 C 0 0 0 0 0 0 -1.9030 4.6650 1.2523 S 0 0 0 0 0 0 -0.1561 5.3150 3.2012 N 0 0 0 0 0 0 -1.0436 5.9223 4.1273 C 0 0 0 0 0 0 -1.9304 6.9612 3.7598 C 0 0 0 0 0 0 -2.7528 7.5663 4.7301 C 0 0 0 0 0 0 -2.6794 7.1537 6.0733 C 0 0 0 0 0 0 -1.7780 6.1406 6.4489 C 0 0 0 0 0 0 -0.9552 5.5330 5.4803 C 0 0 0 0 0 0 -3.4674 7.7376 7.0055 F 0 0 0 0 0 0 2.5006 -2.0889 -2.1279 C 0 0 0 0 0 0 -2.9160 1.1662 -1.5290 H 0 0 0 0 0 0 -3.5193 -0.4171 -1.0417 H 0 0 0 0 0 0 -2.7586 0.6342 0.1513 H 0 0 0 0 0 0 -2.1712 -2.2129 -1.7852 H 0 0 0 0 0 0 0.0151 -3.2216 -2.3074 H 0 0 0 0 0 0 -1.0974 2.3321 -0.3887 H 0 0 0 0 0 0 1.9123 4.4911 -0.2454 H 0 0 0 0 0 0 0.2244 4.5445 -0.5679 H 0 0 0 0 0 0 1.4854 3.3131 3.2756 H 0 0 0 0 0 0 2.3418 2.8863 1.8479 H 0 0 0 0 0 0 3.8962 4.3304 2.7231 H 0 0 0 0 0 0 3.0220 5.4888 1.7370 H 0 0 0 0 0 0 3.3010 6.1016 3.9701 H 0 0 0 0 0 0 0.8182 5.2584 3.5019 H 0 0 0 0 0 0 -1.9876 7.2999 2.7355 H 0 0 0 0 0 0 -3.4386 8.3509 4.4472 H 0 0 0 0 0 0 -1.7184 5.8346 7.4826 H 0 0 0 0 0 0 -0.2603 4.7623 5.7811 H 0 0 0 0 0 0 3.1398 -2.1006 -1.2446 H 0 0 0 0 0 0 2.3801 -3.1179 -2.4677 H 0 0 0 0 0 0 3.0054 -1.5324 -2.9180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00878473 > 9.53584 > 9.74779e-05 > 1 > ZINC00878473-691 $$$$ ZINC00878477 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1809 5.3503 -3.3981 C 0 0 0 0 0 0 -0.7938 4.3356 -3.9701 C 0 0 0 0 0 0 -1.3905 4.5776 -5.2253 C 0 0 0 0 0 0 -2.2990 3.6530 -5.7756 C 0 0 0 0 0 0 -2.6257 2.4722 -5.0779 C 0 0 0 0 0 0 -2.0292 2.2286 -3.8204 C 0 0 0 0 0 0 -1.1163 3.1506 -3.2678 C 0 0 0 0 0 0 -0.5515 2.8062 -1.9574 C 0 0 0 0 0 0 -0.8924 1.6860 -1.2837 C 0 0 0 0 0 0 -1.8440 0.7307 -1.8772 C 0 0 0 0 0 0 -2.2122 -0.3097 -1.3363 O 0 0 0 0 0 0 -2.3347 1.0550 -3.0873 N 0 0 0 0 0 0 -2.9838 0.4032 -3.4932 H 0 0 0 0 0 0 -0.2461 1.3400 0.0573 C 0 0 0 0 0 0 -0.8009 2.0949 1.2012 N 0 0 0 0 0 0 -2.1769 1.7119 1.5724 C 0 0 0 0 0 0 -2.2046 0.5944 2.6243 C 0 0 0 0 0 0 -2.2672 1.1888 3.9036 O 0 0 0 0 0 0 -0.1333 3.1229 1.8227 C 0 0 0 0 0 0 1.1995 3.9364 1.2122 S 0 0 0 0 0 0 -0.6283 3.3451 3.0662 N 0 0 0 0 0 0 -0.1461 4.3513 4.0085 C 0 0 0 0 0 0 -0.9832 4.4396 5.2740 C 0 0 0 0 0 0 -2.3824 4.2455 5.2410 C 0 0 0 0 0 0 -3.1402 4.3404 6.4243 C 0 0 0 0 0 0 -2.5061 4.6358 7.6462 C 0 0 0 0 0 0 -1.1133 4.8381 7.6835 C 0 0 0 0 0 0 -0.3550 4.7422 6.5003 C 0 0 0 0 0 0 -3.6081 1.4859 -5.6835 C 0 0 0 0 0 0 1.1628 4.8976 -3.2566 H 0 0 0 0 0 0 0.2998 6.2086 -4.0596 H 0 0 0 0 0 0 -0.1724 5.7174 -2.4339 H 0 0 0 0 0 0 -1.1545 5.4772 -5.7755 H 0 0 0 0 0 0 -2.7435 3.8593 -6.7385 H 0 0 0 0 0 0 0.1734 3.4802 -1.5318 H 0 0 0 0 0 0 -0.3731 0.2754 0.2569 H 0 0 0 0 0 0 0.8326 1.4652 -0.0349 H 0 0 0 0 0 0 -2.7697 2.5738 1.8846 H 0 0 0 0 0 0 -2.6885 1.3444 0.6848 H 0 0 0 0 0 0 -3.0989 -0.0157 2.4870 H 0 0 0 0 0 0 -1.3452 -0.0732 2.5388 H 0 0 0 0 0 0 -2.3486 0.5051 4.5559 H 0 0 0 0 0 0 -1.3394 2.6932 3.3992 H 0 0 0 0 0 0 0.8872 4.1233 4.2747 H 0 0 0 0 0 0 -0.1478 5.3329 3.5322 H 0 0 0 0 0 0 -2.8846 4.0214 4.3108 H 0 0 0 0 0 0 -4.2092 4.1875 6.3929 H 0 0 0 0 0 0 -3.0880 4.7097 8.5534 H 0 0 0 0 0 0 -0.6259 5.0680 8.6199 H 0 0 0 0 0 0 0.7131 4.9013 6.5388 H 0 0 0 0 0 0 -4.4720 1.3595 -5.0304 H 0 0 0 0 0 0 -3.9689 1.8290 -6.6534 H 0 0 0 0 0 0 -3.1329 0.5152 -5.8273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00878477 > -1.25245 > 0.00011102 > 1 > ZINC00878477-692 $$$$ ZINC00878827 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1743 4.3599 1.7324 C 0 0 0 0 0 0 0.8647 3.6023 1.6054 C 0 0 0 0 0 0 -0.2895 4.2890 1.1699 C 0 0 0 0 0 0 -1.5127 3.6048 1.0463 C 0 0 0 0 0 0 -2.7441 4.2560 0.6004 C 0 0 0 0 0 0 -3.9081 3.5834 0.4583 C 0 0 0 0 0 0 -3.9765 2.1467 0.7874 C 0 0 0 0 0 0 -4.9894 1.4590 0.6787 O 0 0 0 0 0 0 -2.8334 1.5767 1.2150 N 0 0 0 0 0 0 -2.8804 0.5972 1.4400 H 0 0 0 0 0 0 -1.5881 2.2358 1.3535 C 0 0 0 0 0 0 -0.4433 1.5414 1.7894 C 0 0 0 0 0 0 0.7874 2.2217 1.9172 C 0 0 0 0 0 0 2.0130 1.4592 2.3883 C 0 0 0 0 0 0 -5.1929 4.2996 0.0436 C 0 0 0 0 0 0 -5.3024 4.5599 -1.4082 N 0 0 0 0 0 0 -5.4159 3.3535 -2.2512 C 0 0 0 0 0 0 -6.8734 2.9151 -2.4495 C 0 0 0 0 0 0 -7.3677 3.5206 -3.6273 O 0 0 0 0 0 0 -5.2026 5.8149 -1.9566 C 0 0 0 0 0 0 -4.4403 7.1215 -1.2331 S 0 0 0 0 0 0 -5.8938 5.8679 -3.1277 N 0 0 0 0 0 0 -6.0387 6.9269 -4.0612 C 0 0 0 0 0 0 -6.5237 8.2035 -3.6925 C 0 0 0 0 0 0 -6.6988 9.2036 -4.6689 C 0 0 0 0 0 0 -6.4119 8.9291 -6.0187 C 0 0 0 0 0 0 -5.9568 7.6518 -6.3947 C 0 0 0 0 0 0 -5.7798 6.6502 -5.4200 C 0 0 0 0 0 0 -6.5835 9.8892 -6.9566 F 0 0 0 0 0 0 2.9327 3.9244 1.0817 H 0 0 0 0 0 0 2.0576 5.4075 1.4534 H 0 0 0 0 0 0 2.5368 4.3272 2.7600 H 0 0 0 0 0 0 -0.2408 5.3414 0.9297 H 0 0 0 0 0 0 -2.6963 5.3142 0.3952 H 0 0 0 0 0 0 -0.5060 0.4893 2.0255 H 0 0 0 0 0 0 2.7969 1.4911 1.6313 H 0 0 0 0 0 0 2.4021 1.8936 3.3095 H 0 0 0 0 0 0 1.7817 0.4121 2.5851 H 0 0 0 0 0 0 -6.0533 3.7023 0.3472 H 0 0 0 0 0 0 -5.2840 5.2128 0.6317 H 0 0 0 0 0 0 -4.9021 3.4778 -3.2066 H 0 0 0 0 0 0 -4.8841 2.5357 -1.7695 H 0 0 0 0 0 0 -6.9138 1.8323 -2.5792 H 0 0 0 0 0 0 -7.4973 3.1563 -1.5868 H 0 0 0 0 0 0 -8.2362 3.1790 -3.7984 H 0 0 0 0 0 0 -6.3115 4.9787 -3.4067 H 0 0 0 0 0 0 -6.7631 8.4253 -2.6626 H 0 0 0 0 0 0 -7.0572 10.1818 -4.3853 H 0 0 0 0 0 0 -5.7477 7.4432 -7.4332 H 0 0 0 0 0 0 -5.4383 5.6703 -5.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00878827 > 11.0517 > 5.54876e-05 > 1 > ZINC00878827-693 $$$$ ZINC00878834 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.7740 3.6626 0.1586 C 0 0 0 0 0 0 1.4327 2.9556 0.2379 C 0 0 0 0 0 0 0.2497 3.6948 0.0195 C 0 0 0 0 0 0 -1.0030 3.0579 0.0893 C 0 0 0 0 0 0 -2.2651 3.7643 -0.1276 C 0 0 0 0 0 0 -3.4624 3.1379 -0.0837 C 0 0 0 0 0 0 -3.5313 1.6963 0.2230 C 0 0 0 0 0 0 -4.5743 1.0488 0.2810 O 0 0 0 0 0 0 -2.3556 1.0739 0.4346 N 0 0 0 0 0 0 -2.4033 0.0909 0.6437 H 0 0 0 0 0 0 -1.0797 1.6841 0.3743 C 0 0 0 0 0 0 0.0937 0.9376 0.5944 C 0 0 0 0 0 0 1.3543 1.5701 0.5271 C 0 0 0 0 0 0 2.6106 0.7516 0.7668 C 0 0 0 0 0 0 -4.7688 3.9101 -0.2649 C 0 0 0 0 0 0 -5.0858 4.2293 -1.6735 N 0 0 0 0 0 0 -5.4568 3.0604 -2.4943 C 0 0 0 0 0 0 -6.9688 2.7959 -2.4776 C 0 0 0 0 0 0 -7.5499 3.4658 -3.5764 O 0 0 0 0 0 0 -4.9730 5.4916 -2.2046 C 0 0 0 0 0 0 -4.1404 6.7731 -1.5155 S 0 0 0 0 0 0 -5.7161 5.6149 -3.3331 N 0 0 0 0 0 0 -5.8388 6.8225 -4.1452 C 0 0 0 0 0 0 -6.6472 6.6131 -5.4151 C 0 0 0 0 0 0 -6.5893 5.3939 -6.1270 C 0 0 0 0 0 0 -7.3401 5.2244 -7.3065 C 0 0 0 0 0 0 -8.1481 6.2733 -7.7852 C 0 0 0 0 0 0 -8.2033 7.4931 -7.0842 C 0 0 0 0 0 0 -7.4532 7.6626 -5.9039 C 0 0 0 0 0 0 3.3941 3.2198 -0.6210 H 0 0 0 0 0 0 2.6535 4.7213 -0.0726 H 0 0 0 0 0 0 3.3027 3.5871 1.1089 H 0 0 0 0 0 0 0.2989 4.7513 -0.2017 H 0 0 0 0 0 0 -2.2104 4.8249 -0.3176 H 0 0 0 0 0 0 0.0300 -0.1180 0.8141 H 0 0 0 0 0 0 3.2567 0.7780 -0.1110 H 0 0 0 0 0 0 3.1659 1.1451 1.6185 H 0 0 0 0 0 0 2.3744 -0.2919 0.9759 H 0 0 0 0 0 0 -5.5940 3.3279 0.1465 H 0 0 0 0 0 0 -4.7349 4.8002 0.3629 H 0 0 0 0 0 0 -5.0731 3.1395 -3.5133 H 0 0 0 0 0 0 -4.9617 2.1789 -2.0914 H 0 0 0 0 0 0 -7.1548 1.7267 -2.5921 H 0 0 0 0 0 0 -7.4303 3.1023 -1.5371 H 0 0 0 0 0 0 -8.4744 3.2565 -3.6093 H 0 0 0 0 0 0 -6.3061 4.8202 -3.5818 H 0 0 0 0 0 0 -6.3036 7.6079 -3.5471 H 0 0 0 0 0 0 -4.8470 7.1775 -4.4296 H 0 0 0 0 0 0 -5.9714 4.5805 -5.7747 H 0 0 0 0 0 0 -7.2941 4.2885 -7.8441 H 0 0 0 0 0 0 -8.7229 6.1432 -8.6906 H 0 0 0 0 0 0 -8.8203 8.3000 -7.4522 H 0 0 0 0 0 0 -7.5005 8.6032 -5.3742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00878834 > 0.252968 > 5.55006e-05 > 1 > ZINC00878834-694 $$$$ ZINC00879354 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.0437 5.4293 -0.9333 C 0 0 0 0 0 0 4.8904 4.7018 -1.6259 C 0 0 0 0 0 0 4.5912 3.5307 -0.8803 O 0 0 0 0 0 0 3.5885 2.7042 -1.3333 C 0 0 0 0 0 0 2.8029 2.9541 -2.4845 C 0 0 0 0 0 0 1.7971 2.0456 -2.8679 C 0 0 0 0 0 0 1.5476 0.8763 -2.1255 C 0 0 0 0 0 0 2.3348 0.6335 -0.9736 C 0 0 0 0 0 0 3.3440 1.5375 -0.5855 C 0 0 0 0 0 0 2.0942 -0.5309 -0.2219 C 0 0 0 0 0 0 1.0742 -1.4136 -0.6356 C 0 0 0 0 0 0 0.3549 -1.0821 -1.8012 C 0 0 0 0 0 0 -0.6320 -1.9001 -2.2437 O 0 0 0 0 0 0 0.5758 0.0278 -2.5214 N 0 0 0 0 0 0 -0.9621 -1.5533 -3.0568 H 0 0 0 0 0 0 0.7518 -2.7082 0.1151 C 0 0 0 0 0 0 1.3107 -2.8431 1.4745 N 0 0 0 0 0 0 0.5961 -2.0344 2.4785 C 0 0 0 0 0 0 -0.4495 -2.8504 3.2520 C 0 0 0 0 0 0 0.1508 -3.3421 4.4327 O 0 0 0 0 0 0 2.4989 -3.4765 1.7490 C 0 0 0 0 0 0 3.6656 -3.8577 0.6069 S 0 0 0 0 0 0 2.5546 -3.8203 3.0648 N 0 0 0 0 0 0 3.5911 -4.4435 3.8076 C 0 0 0 0 0 0 4.1579 -5.6833 3.4298 C 0 0 0 0 0 0 5.1472 -6.2838 4.2328 C 0 0 0 0 0 0 5.5599 -5.6625 5.4258 C 0 0 0 0 0 0 4.9785 -4.4435 5.8208 C 0 0 0 0 0 0 3.9898 -3.8403 5.0189 C 0 0 0 0 0 0 6.5075 -6.2417 6.1987 F 0 0 0 0 0 0 5.7729 5.7075 0.0854 H 0 0 0 0 0 0 6.9292 4.7954 -0.8831 H 0 0 0 0 0 0 6.3115 6.3390 -1.4706 H 0 0 0 0 0 0 5.1804 4.4416 -2.6451 H 0 0 0 0 0 0 4.0190 5.3568 -1.6727 H 0 0 0 0 0 0 2.9525 3.8342 -3.0905 H 0 0 0 0 0 0 1.2025 2.2386 -3.7465 H 0 0 0 0 0 0 3.9442 1.3422 0.2905 H 0 0 0 0 0 0 2.6925 -0.7393 0.6511 H 0 0 0 0 0 0 -0.3334 -2.7886 0.1902 H 0 0 0 0 0 0 1.0457 -3.5511 -0.5125 H 0 0 0 0 0 0 1.2875 -1.5223 3.1507 H 0 0 0 0 0 0 0.0768 -1.2313 1.9530 H 0 0 0 0 0 0 -1.2803 -2.2033 3.5383 H 0 0 0 0 0 0 -0.8660 -3.6614 2.6514 H 0 0 0 0 0 0 -0.5168 -3.7624 4.9605 H 0 0 0 0 0 0 1.7490 -3.5156 3.6135 H 0 0 0 0 0 0 3.8415 -6.1813 2.5247 H 0 0 0 0 0 0 5.5887 -7.2238 3.9376 H 0 0 0 0 0 0 5.2919 -3.9760 6.7422 H 0 0 0 0 0 0 3.5441 -2.9088 5.3368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00879354 > -35.9173 > 8.195e-05 > 1 > ZINC00879354-695 $$$$ ZINC00879354 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.0437 5.4293 -0.9333 C 0 0 0 0 0 0 4.8904 4.7018 -1.6259 C 0 0 0 0 0 0 4.5912 3.5307 -0.8803 O 0 0 0 0 0 0 3.5885 2.7042 -1.3333 C 0 0 0 0 0 0 2.8029 2.9541 -2.4845 C 0 0 0 0 0 0 1.7971 2.0456 -2.8679 C 0 0 0 0 0 0 1.5476 0.8763 -2.1255 C 0 0 0 0 0 0 2.3348 0.6335 -0.9736 C 0 0 0 0 0 0 3.3440 1.5375 -0.5855 C 0 0 0 0 0 0 2.0942 -0.5309 -0.2219 C 0 0 0 0 0 0 1.0742 -1.4136 -0.6356 C 0 0 0 0 0 0 0.3549 -1.0821 -1.8012 C 0 0 0 0 0 0 -0.6320 -1.9001 -2.2437 O 0 0 0 0 0 0 0.5758 0.0278 -2.5214 N 0 0 0 0 0 0 -0.9621 -1.5533 -3.0568 H 0 0 0 0 0 0 0.7518 -2.7082 0.1151 C 0 0 0 0 0 0 1.3107 -2.8431 1.4745 N 0 0 0 0 0 0 0.5961 -2.0344 2.4785 C 0 0 0 0 0 0 -0.4495 -2.8504 3.2520 C 0 0 0 0 0 0 0.1508 -3.3421 4.4327 O 0 0 0 0 0 0 2.4989 -3.4765 1.7490 C 0 0 0 0 0 0 3.6656 -3.8577 0.6069 S 0 0 0 0 0 0 2.5546 -3.8203 3.0648 N 0 0 0 0 0 0 3.5911 -4.4435 3.8076 C 0 0 0 0 0 0 4.1579 -5.6833 3.4298 C 0 0 0 0 0 0 5.1472 -6.2838 4.2328 C 0 0 0 0 0 0 5.5599 -5.6625 5.4258 C 0 0 0 0 0 0 4.9785 -4.4435 5.8208 C 0 0 0 0 0 0 3.9898 -3.8403 5.0189 C 0 0 0 0 0 0 6.5075 -6.2417 6.1987 F 0 0 0 0 0 0 5.7729 5.7075 0.0854 H 0 0 0 0 0 0 6.9292 4.7954 -0.8831 H 0 0 0 0 0 0 6.3115 6.3390 -1.4706 H 0 0 0 0 0 0 5.1804 4.4416 -2.6451 H 0 0 0 0 0 0 4.0190 5.3568 -1.6727 H 0 0 0 0 0 0 2.9525 3.8342 -3.0905 H 0 0 0 0 0 0 1.2025 2.2386 -3.7465 H 0 0 0 0 0 0 3.9442 1.3422 0.2905 H 0 0 0 0 0 0 2.6925 -0.7393 0.6511 H 0 0 0 0 0 0 -0.3334 -2.7886 0.1902 H 0 0 0 0 0 0 1.0457 -3.5511 -0.5125 H 0 0 0 0 0 0 1.2875 -1.5223 3.1507 H 0 0 0 0 0 0 0.0768 -1.2313 1.9530 H 0 0 0 0 0 0 -1.2803 -2.2033 3.5383 H 0 0 0 0 0 0 -0.8660 -3.6614 2.6514 H 0 0 0 0 0 0 -0.5168 -3.7624 4.9605 H 0 0 0 0 0 0 1.7490 -3.5156 3.6135 H 0 0 0 0 0 0 3.8415 -6.1813 2.5247 H 0 0 0 0 0 0 5.5887 -7.2238 3.9376 H 0 0 0 0 0 0 5.2919 -3.9760 6.7422 H 0 0 0 0 0 0 3.5441 -2.9088 5.3368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00879354 > -35.9173 > 8.195e-05 > 1 > ZINC00879354-696 $$$$ ZINC00879663 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8560 1.8251 1.0335 C 0 0 0 0 0 0 1.7061 2.6244 2.1975 O 0 0 0 0 0 0 0.9677 3.7830 2.1008 C 0 0 0 0 0 0 0.3246 4.2230 0.9191 C 0 0 0 0 0 0 -0.4103 5.4233 0.9181 C 0 0 0 0 0 0 -0.5074 6.1898 2.0963 C 0 0 0 0 0 0 -1.2405 7.3905 2.1058 C 0 0 0 0 0 0 -1.3194 8.1360 3.3006 C 0 0 0 0 0 0 -0.6375 7.6376 4.4289 C 0 0 0 0 0 0 -0.6727 8.3202 5.6000 O 0 0 0 0 0 0 0.0581 6.4912 4.4305 N 0 0 0 0 0 0 -0.1235 7.8686 6.2208 H 0 0 0 0 0 0 0.1322 5.7707 3.2895 C 0 0 0 0 0 0 0.8591 4.5650 3.2658 C 0 0 0 0 0 0 -2.0827 9.4599 3.3903 C 0 0 0 0 0 0 -3.1147 9.6956 2.3616 N 0 0 0 0 0 0 -4.3262 8.8788 2.5558 C 0 0 0 0 0 0 -5.4337 9.6404 3.2981 C 0 0 0 0 0 0 -6.2833 10.2401 2.3417 O 0 0 0 0 0 0 -2.9008 10.4348 1.2233 C 0 0 0 0 0 0 -1.3916 10.8439 0.6182 S 0 0 0 0 0 0 -4.0882 10.8520 0.7054 N 0 0 0 0 0 0 -4.3667 11.5957 -0.4711 C 0 0 0 0 0 0 -3.7728 12.8521 -0.7360 C 0 0 0 0 0 0 -4.1256 13.5722 -1.8941 C 0 0 0 0 0 0 -5.0870 13.0540 -2.7811 C 0 0 0 0 0 0 -5.7021 11.8185 -2.5072 C 0 0 0 0 0 0 -5.3501 11.0958 -1.3504 C 0 0 0 0 0 0 -5.4280 13.7477 -3.8916 F 0 0 0 0 0 0 2.4708 0.9568 1.2704 H 0 0 0 0 0 0 2.3556 2.3746 0.2345 H 0 0 0 0 0 0 0.8930 1.4592 0.6749 H 0 0 0 0 0 0 0.3817 3.6585 0.0001 H 0 0 0 0 0 0 -0.8940 5.7532 0.0105 H 0 0 0 0 0 0 -1.7241 7.7322 1.2043 H 0 0 0 0 0 0 1.3489 4.2364 4.1680 H 0 0 0 0 0 0 -2.5740 9.5008 4.3632 H 0 0 0 0 0 0 -1.3570 10.2741 3.4160 H 0 0 0 0 0 0 -4.6855 8.4592 1.6141 H 0 0 0 0 0 0 -4.0522 8.0109 3.1578 H 0 0 0 0 0 0 -6.0278 8.9399 3.8875 H 0 0 0 0 0 0 -5.0308 10.3818 3.9910 H 0 0 0 0 0 0 -7.0229 10.6273 2.7934 H 0 0 0 0 0 0 -4.9091 10.5123 1.2094 H 0 0 0 0 0 0 -3.0445 13.2720 -0.0575 H 0 0 0 0 0 0 -3.6628 14.5252 -2.1023 H 0 0 0 0 0 0 -6.4467 11.4304 -3.1859 H 0 0 0 0 0 0 -5.8359 10.1527 -1.1454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00879663 > -29.5956 > 8.90721e-05 > 1 > ZINC00879663-697 $$$$ ZINC00879663 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8560 1.8251 1.0335 C 0 0 0 0 0 0 1.7061 2.6244 2.1975 O 0 0 0 0 0 0 0.9677 3.7830 2.1008 C 0 0 0 0 0 0 0.3246 4.2230 0.9191 C 0 0 0 0 0 0 -0.4103 5.4233 0.9181 C 0 0 0 0 0 0 -0.5074 6.1898 2.0963 C 0 0 0 0 0 0 -1.2405 7.3905 2.1058 C 0 0 0 0 0 0 -1.3194 8.1360 3.3006 C 0 0 0 0 0 0 -0.6375 7.6376 4.4289 C 0 0 0 0 0 0 -0.6727 8.3202 5.6000 O 0 0 0 0 0 0 0.0581 6.4912 4.4305 N 0 0 0 0 0 0 -0.1235 7.8686 6.2208 H 0 0 0 0 0 0 0.1322 5.7707 3.2895 C 0 0 0 0 0 0 0.8591 4.5650 3.2658 C 0 0 0 0 0 0 -2.0827 9.4599 3.3903 C 0 0 0 0 0 0 -3.1147 9.6956 2.3616 N 0 0 0 0 0 0 -4.3262 8.8788 2.5558 C 0 0 0 0 0 0 -5.4337 9.6404 3.2981 C 0 0 0 0 0 0 -6.2833 10.2401 2.3417 O 0 0 0 0 0 0 -2.9008 10.4348 1.2233 C 0 0 0 0 0 0 -1.3916 10.8439 0.6182 S 0 0 0 0 0 0 -4.0882 10.8520 0.7054 N 0 0 0 0 0 0 -4.3667 11.5957 -0.4711 C 0 0 0 0 0 0 -3.7728 12.8521 -0.7360 C 0 0 0 0 0 0 -4.1256 13.5722 -1.8941 C 0 0 0 0 0 0 -5.0870 13.0540 -2.7811 C 0 0 0 0 0 0 -5.7021 11.8185 -2.5072 C 0 0 0 0 0 0 -5.3501 11.0958 -1.3504 C 0 0 0 0 0 0 -5.4280 13.7477 -3.8916 F 0 0 0 0 0 0 2.4708 0.9568 1.2704 H 0 0 0 0 0 0 2.3556 2.3746 0.2345 H 0 0 0 0 0 0 0.8930 1.4592 0.6749 H 0 0 0 0 0 0 0.3817 3.6585 0.0001 H 0 0 0 0 0 0 -0.8940 5.7532 0.0105 H 0 0 0 0 0 0 -1.7241 7.7322 1.2043 H 0 0 0 0 0 0 1.3489 4.2364 4.1680 H 0 0 0 0 0 0 -2.5740 9.5008 4.3632 H 0 0 0 0 0 0 -1.3570 10.2741 3.4160 H 0 0 0 0 0 0 -4.6855 8.4592 1.6141 H 0 0 0 0 0 0 -4.0522 8.0109 3.1578 H 0 0 0 0 0 0 -6.0278 8.9399 3.8875 H 0 0 0 0 0 0 -5.0308 10.3818 3.9910 H 0 0 0 0 0 0 -7.0229 10.6273 2.7934 H 0 0 0 0 0 0 -4.9091 10.5123 1.2094 H 0 0 0 0 0 0 -3.0445 13.2720 -0.0575 H 0 0 0 0 0 0 -3.6628 14.5252 -2.1023 H 0 0 0 0 0 0 -6.4467 11.4304 -3.1859 H 0 0 0 0 0 0 -5.8359 10.1527 -1.1454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00879663 > -29.5956 > 8.90721e-05 > 1 > ZINC00879663-698 $$$$ ZINC00879938 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5685 5.0141 -1.0266 C 0 0 0 0 0 0 4.2557 3.8097 -0.3422 O 0 0 0 0 0 0 3.3860 2.9283 -0.9422 C 0 0 0 0 0 0 2.7541 3.1516 -2.1895 C 0 0 0 0 0 0 1.8770 2.1870 -2.7223 C 0 0 0 0 0 0 1.6069 0.9875 -2.0381 C 0 0 0 0 0 0 2.2399 0.7711 -0.7901 C 0 0 0 0 0 0 3.1200 1.7314 -0.2513 C 0 0 0 0 0 0 1.9741 -0.4220 -0.0942 C 0 0 0 0 0 0 1.0846 -1.3640 -0.6562 C 0 0 0 0 0 0 0.5190 -1.0570 -1.9123 C 0 0 0 0 0 0 -0.3183 -1.9468 -2.5073 O 0 0 0 0 0 0 0.7652 0.0841 -2.5747 N 0 0 0 0 0 0 -0.1042 -2.8320 -2.2695 H 0 0 0 0 0 0 0.7221 -2.6724 0.0546 C 0 0 0 0 0 0 1.2473 -2.8559 1.4221 N 0 0 0 0 0 0 0.4854 -2.1104 2.4413 C 0 0 0 0 0 0 -0.5393 -2.9899 3.1726 C 0 0 0 0 0 0 0.0658 -3.4995 4.3426 O 0 0 0 0 0 0 2.4511 -3.4607 1.6969 C 0 0 0 0 0 0 3.6346 -3.7870 0.5552 S 0 0 0 0 0 0 2.5074 -3.8301 3.0055 N 0 0 0 0 0 0 3.5604 -4.4306 3.7441 C 0 0 0 0 0 0 4.1689 -5.6454 3.3500 C 0 0 0 0 0 0 5.1735 -6.2259 4.1486 C 0 0 0 0 0 0 5.5605 -5.6102 5.3531 C 0 0 0 0 0 0 4.9381 -4.4170 5.7639 C 0 0 0 0 0 0 3.9340 -3.8337 4.9665 C 0 0 0 0 0 0 6.5228 -6.1705 6.1217 F 0 0 0 0 0 0 5.0370 4.8146 -1.9913 H 0 0 0 0 0 0 3.6808 5.6304 -1.1751 H 0 0 0 0 0 0 5.2748 5.5926 -0.4313 H 0 0 0 0 0 0 2.9254 4.0528 -2.7575 H 0 0 0 0 0 0 1.3969 2.3554 -3.6734 H 0 0 0 0 0 0 3.6031 1.5580 0.6983 H 0 0 0 0 0 0 2.4529 -0.6010 0.8555 H 0 0 0 0 0 0 -0.3663 -2.7320 0.1014 H 0 0 0 0 0 0 1.0223 -3.5090 -0.5780 H 0 0 0 0 0 0 1.1461 -1.5947 3.1411 H 0 0 0 0 0 0 -0.0570 -1.3095 1.9359 H 0 0 0 0 0 0 -1.3956 -2.3828 3.4714 H 0 0 0 0 0 0 -0.9198 -3.7941 2.5401 H 0 0 0 0 0 0 -0.5944 -3.9463 4.8579 H 0 0 0 0 0 0 1.6868 -3.5685 3.5543 H 0 0 0 0 0 0 3.8735 -6.1394 2.4358 H 0 0 0 0 0 0 5.6469 -7.1464 3.8414 H 0 0 0 0 0 0 5.2322 -3.9540 6.6939 H 0 0 0 0 0 0 3.4573 -2.9220 5.2968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00879938 > -29.3896 > 4.42186e-05 > 1 > ZINC00879938-699 $$$$ ZINC00879938 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5685 5.0141 -1.0266 C 0 0 0 0 0 0 4.2557 3.8097 -0.3422 O 0 0 0 0 0 0 3.3860 2.9283 -0.9422 C 0 0 0 0 0 0 2.7541 3.1516 -2.1895 C 0 0 0 0 0 0 1.8770 2.1870 -2.7223 C 0 0 0 0 0 0 1.6069 0.9875 -2.0381 C 0 0 0 0 0 0 2.2399 0.7711 -0.7901 C 0 0 0 0 0 0 3.1200 1.7314 -0.2513 C 0 0 0 0 0 0 1.9741 -0.4220 -0.0942 C 0 0 0 0 0 0 1.0846 -1.3640 -0.6562 C 0 0 0 0 0 0 0.5190 -1.0570 -1.9123 C 0 0 0 0 0 0 -0.3183 -1.9468 -2.5073 O 0 0 0 0 0 0 0.7652 0.0841 -2.5747 N 0 0 0 0 0 0 -0.1042 -2.8320 -2.2695 H 0 0 0 0 0 0 0.7221 -2.6724 0.0546 C 0 0 0 0 0 0 1.2473 -2.8559 1.4221 N 0 0 0 0 0 0 0.4854 -2.1104 2.4413 C 0 0 0 0 0 0 -0.5393 -2.9899 3.1726 C 0 0 0 0 0 0 0.0658 -3.4995 4.3426 O 0 0 0 0 0 0 2.4511 -3.4607 1.6969 C 0 0 0 0 0 0 3.6346 -3.7870 0.5552 S 0 0 0 0 0 0 2.5074 -3.8301 3.0055 N 0 0 0 0 0 0 3.5604 -4.4306 3.7441 C 0 0 0 0 0 0 4.1689 -5.6454 3.3500 C 0 0 0 0 0 0 5.1735 -6.2259 4.1486 C 0 0 0 0 0 0 5.5605 -5.6102 5.3531 C 0 0 0 0 0 0 4.9381 -4.4170 5.7639 C 0 0 0 0 0 0 3.9340 -3.8337 4.9665 C 0 0 0 0 0 0 6.5228 -6.1705 6.1217 F 0 0 0 0 0 0 5.0370 4.8146 -1.9913 H 0 0 0 0 0 0 3.6808 5.6304 -1.1751 H 0 0 0 0 0 0 5.2748 5.5926 -0.4313 H 0 0 0 0 0 0 2.9254 4.0528 -2.7575 H 0 0 0 0 0 0 1.3969 2.3554 -3.6734 H 0 0 0 0 0 0 3.6031 1.5580 0.6983 H 0 0 0 0 0 0 2.4529 -0.6010 0.8555 H 0 0 0 0 0 0 -0.3663 -2.7320 0.1014 H 0 0 0 0 0 0 1.0223 -3.5090 -0.5780 H 0 0 0 0 0 0 1.1461 -1.5947 3.1411 H 0 0 0 0 0 0 -0.0570 -1.3095 1.9359 H 0 0 0 0 0 0 -1.3956 -2.3828 3.4714 H 0 0 0 0 0 0 -0.9198 -3.7941 2.5401 H 0 0 0 0 0 0 -0.5944 -3.9463 4.8579 H 0 0 0 0 0 0 1.6868 -3.5685 3.5543 H 0 0 0 0 0 0 3.8735 -6.1394 2.4358 H 0 0 0 0 0 0 5.6469 -7.1464 3.8414 H 0 0 0 0 0 0 5.2322 -3.9540 6.6939 H 0 0 0 0 0 0 3.4573 -2.9220 5.2968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00879938 > -29.3896 > 4.42186e-05 > 1 > ZINC00879938-700 $$$$ ZINC00880859 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.4502 -5.4433 -1.3778 C 0 0 0 0 0 0 -3.8599 -4.0791 -1.1939 C 0 0 0 0 0 0 -4.5395 -2.8454 -0.9708 C 0 0 0 0 0 0 -3.5201 -1.9437 -0.8758 C 0 0 0 0 0 0 -2.3319 -2.6173 -1.0475 N 0 0 0 0 0 0 -1.4061 -2.2154 -1.0842 H 0 0 0 0 0 0 -2.5392 -3.9361 -1.2380 N 0 0 0 0 0 0 -3.6894 -0.4929 -0.6291 C 0 0 0 0 0 0 -4.7822 0.0505 -0.7875 O 0 0 0 0 0 0 -2.6050 0.1520 -0.1717 N 0 0 0 0 0 0 -2.5609 1.4800 0.1158 N 0 0 0 0 0 0 -1.4973 1.9907 0.6365 C 0 0 0 0 0 0 -0.3060 1.2409 1.0770 C 0 0 0 0 0 0 0.9727 1.6854 0.6798 C 0 0 0 0 0 0 2.1264 0.9778 1.0710 C 0 0 0 0 0 0 2.0129 -0.1842 1.8610 C 0 0 0 0 0 0 0.7392 -0.6061 2.2987 C 0 0 0 0 0 0 -0.4137 0.1015 1.9076 C 0 0 0 0 0 0 3.1434 -0.8596 2.2439 O 0 0 0 0 0 0 3.4702 -2.0225 1.6285 C 0 0 0 0 0 0 2.8123 -2.5247 0.7143 O 0 0 0 0 0 0 4.7176 -2.6371 2.1726 C 0 0 0 0 0 0 5.4543 -2.0365 3.2239 C 0 0 0 0 0 0 6.6279 -2.6454 3.7127 C 0 0 0 0 0 0 7.0786 -3.8578 3.1593 C 0 0 0 0 0 0 6.3553 -4.4632 2.1156 C 0 0 0 0 0 0 5.1817 -3.8563 1.6254 C 0 0 0 0 0 0 8.6628 -4.6759 3.8213 Br 0 0 0 0 0 0 -4.1832 -5.8549 -2.3510 H 0 0 0 0 0 0 -4.0884 -6.1309 -0.6136 H 0 0 0 0 0 0 -5.5377 -5.4150 -1.3144 H 0 0 0 0 0 0 -5.5982 -2.6448 -0.8905 H 0 0 0 0 0 0 -1.7590 -0.3620 0.0086 H 0 0 0 0 0 0 -1.4655 3.0748 0.7530 H 0 0 0 0 0 0 1.0753 2.5656 0.0603 H 0 0 0 0 0 0 3.1007 1.3213 0.7539 H 0 0 0 0 0 0 0.6457 -1.4779 2.9308 H 0 0 0 0 0 0 -1.3816 -0.2296 2.2586 H 0 0 0 0 0 0 5.1326 -1.1059 3.6690 H 0 0 0 0 0 0 7.1861 -2.1841 4.5142 H 0 0 0 0 0 0 6.7027 -5.3943 1.6921 H 0 0 0 0 0 0 4.6369 -4.3346 0.8228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00880859 > 37.9668 > 7.74961e-05 > 1 > ZINC00880859-701 $$$$ ZINC00880859 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.8329 -5.3908 -1.3796 C 0 0 0 0 0 0 -4.2168 -4.0772 -1.0385 C 0 0 0 0 0 0 -4.7158 -2.8068 -1.1003 C 0 0 0 0 0 0 -3.6463 -1.9804 -0.6464 C 0 0 0 0 0 0 -2.5657 -2.6887 -0.3206 N 0 0 0 0 0 0 -2.2915 -4.7374 -0.4159 H 0 0 0 0 0 0 -2.9272 -3.9641 -0.5678 N 0 0 0 0 0 0 -3.7972 -0.4864 -0.5677 C 0 0 0 0 0 0 -4.8567 0.0844 -0.8331 O 0 0 0 0 0 0 -2.6711 0.1254 -0.1848 N 0 0 0 0 0 0 -2.5151 1.4625 0.0005 N 0 0 0 0 0 0 -1.3961 1.9225 0.4475 C 0 0 0 0 0 0 -0.2440 1.1267 0.9180 C 0 0 0 0 0 0 1.0561 1.5124 0.5281 C 0 0 0 0 0 0 2.1793 0.7814 0.9626 C 0 0 0 0 0 0 2.0157 -0.3495 1.7929 C 0 0 0 0 0 0 0.7215 -0.7168 2.2123 C 0 0 0 0 0 0 -0.4008 0.0154 1.7791 C 0 0 0 0 0 0 3.0962 -1.0609 2.2523 O 0 0 0 0 0 0 3.8560 -1.7884 1.3964 C 0 0 0 0 0 0 3.6430 -1.8764 0.1853 O 0 0 0 0 0 0 4.9900 -2.4824 2.0772 C 0 0 0 0 0 0 5.2164 -2.3626 3.4712 C 0 0 0 0 0 0 6.2970 -3.0323 4.0800 C 0 0 0 0 0 0 7.1622 -3.8275 3.3066 C 0 0 0 0 0 0 6.9475 -3.9538 1.9221 C 0 0 0 0 0 0 5.8678 -3.2851 1.3113 C 0 0 0 0 0 0 8.6189 -4.7300 4.1317 Br 0 0 0 0 0 0 -4.2701 -5.8918 -2.1675 H 0 0 0 0 0 0 -4.8609 -6.0457 -0.5086 H 0 0 0 0 0 0 -5.8562 -5.2593 -1.7320 H 0 0 0 0 0 0 -5.6977 -2.4903 -1.4221 H 0 0 0 0 0 0 -1.8738 -0.4733 -0.0133 H 0 0 0 0 0 0 -1.2797 3.0066 0.4734 H 0 0 0 0 0 0 1.1991 2.3677 -0.1171 H 0 0 0 0 0 0 3.1679 1.0852 0.6496 H 0 0 0 0 0 0 0.5868 -1.5642 2.8690 H 0 0 0 0 0 0 -1.3832 -0.2770 2.1230 H 0 0 0 0 0 0 4.5689 -1.7587 4.0907 H 0 0 0 0 0 0 6.4653 -2.9376 5.1429 H 0 0 0 0 0 0 7.6129 -4.5647 1.3298 H 0 0 0 0 0 0 5.7160 -3.3922 0.2459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00880859 > 49.7218 > 9.08132e-05 > 1 > ZINC00880859-702 $$$$ ZINC00880970 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.7652 0.0017 0.1805 C 0 0 0 0 0 0 9.3066 0.2519 -0.0504 C 0 0 0 0 0 0 8.5605 1.4372 0.2194 C 0 0 0 0 0 0 7.2987 1.1036 -0.1768 C 0 0 0 0 0 0 7.3247 -0.1838 -0.6603 N 0 0 0 0 0 0 6.5578 -0.6827 -1.0869 H 0 0 0 0 0 0 8.5612 -0.7150 -0.5774 N 0 0 0 0 0 0 6.1176 1.9930 -0.1014 C 0 0 0 0 0 0 6.2519 3.2145 -0.0320 O 0 0 0 0 0 0 4.9252 1.3772 -0.0512 N 0 0 0 0 0 0 3.7365 2.0274 -0.0029 N 0 0 0 0 0 0 2.6712 1.3153 0.0965 C 0 0 0 0 0 0 1.3306 1.9194 0.1590 C 0 0 0 0 0 0 0.1979 1.0809 0.2426 C 0 0 0 0 0 0 -1.0969 1.6328 0.3050 C 0 0 0 0 0 0 -1.2763 3.0343 0.2986 C 0 0 0 0 0 0 -0.1484 3.8730 0.1993 C 0 0 0 0 0 0 1.1461 3.3214 0.1348 C 0 0 0 0 0 0 -2.5274 3.6005 0.3322 O 0 0 0 0 0 0 -3.3383 3.4328 1.4070 C 0 0 0 0 0 0 -3.0307 2.7899 2.4130 O 0 0 0 0 0 0 -4.6561 4.1118 1.2476 C 0 0 0 0 0 0 -5.6061 4.0342 2.2931 C 0 0 0 0 0 0 -6.8600 4.6653 2.1713 C 0 0 0 0 0 0 -7.1761 5.3808 1.0011 C 0 0 0 0 0 0 -6.2394 5.4647 -0.0449 C 0 0 0 0 0 0 -4.9868 4.8351 0.0755 C 0 0 0 0 0 0 -6.5430 6.1519 -1.1702 F 0 0 0 0 0 0 11.2735 -0.2298 -0.7554 H 0 0 0 0 0 0 11.2512 0.8737 0.6173 H 0 0 0 0 0 0 10.9142 -0.8386 0.8584 H 0 0 0 0 0 0 8.8869 2.3793 0.6359 H 0 0 0 0 0 0 4.8879 0.3731 -0.0046 H 0 0 0 0 0 0 2.7392 0.2269 0.1380 H 0 0 0 0 0 0 0.3116 0.0066 0.2597 H 0 0 0 0 0 0 -1.9539 0.9776 0.3671 H 0 0 0 0 0 0 -0.2736 4.9459 0.1765 H 0 0 0 0 0 0 1.9974 3.9850 0.0669 H 0 0 0 0 0 0 -5.3748 3.4877 3.1978 H 0 0 0 0 0 0 -7.5787 4.6008 2.9756 H 0 0 0 0 0 0 -8.1352 5.8671 0.9011 H 0 0 0 0 0 0 -4.2919 4.9200 -0.7470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC00880970 > 26.2795 > 5.33999e-05 > 1 > ZINC00880970-703 $$$$ ZINC00881055 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.5553 -1.7403 -0.1461 C 0 0 0 0 0 0 -6.1849 -1.1768 -0.3648 C 0 0 0 0 0 0 -5.6891 0.1079 0.0064 C 0 0 0 0 0 0 -4.3967 0.0763 -0.4285 C 0 0 0 0 0 0 -4.1727 -1.1412 -1.0278 N 0 0 0 0 0 0 -3.3321 -1.4317 -1.5052 H 0 0 0 0 0 0 -5.2725 -1.9199 -0.9843 N 0 0 0 0 0 0 -3.4197 1.1783 -0.2808 C 0 0 0 0 0 0 -3.7978 2.3363 -0.1071 O 0 0 0 0 0 0 -2.1265 0.8160 -0.2834 N 0 0 0 0 0 0 -1.0985 1.6918 -0.1766 N 0 0 0 0 0 0 0.0928 1.2204 -0.0861 C 0 0 0 0 0 0 1.2979 2.0678 0.0560 C 0 0 0 0 0 0 2.5450 1.4068 -0.0227 C 0 0 0 0 0 0 3.7526 2.1200 0.0798 C 0 0 0 0 0 0 3.7339 3.5125 0.2595 C 0 0 0 0 0 0 2.5035 4.1877 0.3455 C 0 0 0 0 0 0 1.2836 3.4799 0.2663 C 0 0 0 0 0 0 0.1241 4.2122 0.3422 O 0 0 0 0 0 0 -0.4726 4.3907 1.5443 C 0 0 0 0 0 0 -0.0375 3.9627 2.6169 O 0 0 0 0 0 0 -1.7115 5.1586 1.4470 C 0 0 0 0 0 0 -2.6129 5.5113 2.4152 C 0 0 0 0 0 0 -3.6453 6.2447 1.7660 C 0 0 0 0 0 0 -3.2990 6.2901 0.4458 C 0 0 0 0 0 0 -2.1201 5.6432 0.2360 O 0 0 0 0 0 0 5.4110 1.1973 -0.0368 Br 0 0 0 0 0 0 -7.5119 -2.6499 0.4527 H 0 0 0 0 0 0 -8.1967 -1.0287 0.3731 H 0 0 0 0 0 0 -8.0308 -1.9874 -1.0952 H 0 0 0 0 0 0 -6.1887 0.9229 0.5102 H 0 0 0 0 0 0 -1.8855 -0.1603 -0.3118 H 0 0 0 0 0 0 0.2449 0.1401 -0.1154 H 0 0 0 0 0 0 2.5922 0.3379 -0.1708 H 0 0 0 0 0 0 4.6622 4.0605 0.3314 H 0 0 0 0 0 0 2.4932 5.2593 0.4834 H 0 0 0 0 0 0 -2.5350 5.2563 3.4622 H 0 0 0 0 0 0 -4.5327 6.6757 2.2062 H 0 0 0 0 0 0 -3.7545 6.7154 -0.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC00881055 > 28.0988 > 9.2983e-05 > 1 > ZINC00881055-704 $$$$ ZINC00881055 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.6549 -1.6608 -0.4638 C 0 0 0 0 0 0 -6.2602 -1.1376 -0.4105 C 0 0 0 0 0 0 -5.7810 0.1399 -0.3421 C 0 0 0 0 0 0 -4.3634 -0.0105 -0.3184 C 0 0 0 0 0 0 -3.9919 -1.2891 -0.3690 N 0 0 0 0 0 0 -5.1877 -2.9748 -0.4709 H 0 0 0 0 0 0 -5.1582 -1.9639 -0.4246 N 0 0 0 0 0 0 -3.4566 1.1867 -0.2434 C 0 0 0 0 0 0 -3.8915 2.3392 -0.2060 O 0 0 0 0 0 0 -2.1597 0.8564 -0.2217 N 0 0 0 0 0 0 -1.1321 1.7362 -0.1444 N 0 0 0 0 0 0 0.0586 1.2570 -0.1043 C 0 0 0 0 0 0 1.2748 2.0937 -0.0026 C 0 0 0 0 0 0 2.5124 1.4255 -0.1431 C 0 0 0 0 0 0 3.7284 2.1292 -0.0834 C 0 0 0 0 0 0 3.7272 3.5195 0.1145 C 0 0 0 0 0 0 2.5066 4.2018 0.2617 C 0 0 0 0 0 0 1.2794 3.5028 0.2260 C 0 0 0 0 0 0 0.1282 4.2393 0.3613 O 0 0 0 0 0 0 -0.4057 4.4184 1.5920 C 0 0 0 0 0 0 0.0922 4.0063 2.6433 O 0 0 0 0 0 0 -1.6598 5.1667 1.5559 C 0 0 0 0 0 0 -2.5113 5.5173 2.5691 C 0 0 0 0 0 0 -3.5909 6.2254 1.9703 C 0 0 0 0 0 0 -3.3201 6.2589 0.6321 C 0 0 0 0 0 0 -2.1437 5.6293 0.3644 O 0 0 0 0 0 0 5.3743 1.1979 -0.2820 Br 0 0 0 0 0 0 -7.8598 -2.3101 0.3875 H 0 0 0 0 0 0 -8.3765 -0.8438 -0.4422 H 0 0 0 0 0 0 -7.8223 -2.2305 -1.3780 H 0 0 0 0 0 0 -6.3425 1.0628 -0.3117 H 0 0 0 0 0 0 -1.9509 -0.1323 -0.2534 H 0 0 0 0 0 0 0.2006 0.1757 -0.1508 H 0 0 0 0 0 0 2.5440 0.3582 -0.3072 H 0 0 0 0 0 0 4.6616 4.0602 0.1535 H 0 0 0 0 0 0 2.5095 5.2714 0.4136 H 0 0 0 0 0 0 -2.3702 5.2770 3.6129 H 0 0 0 0 0 0 -4.4594 6.6475 2.4544 H 0 0 0 0 0 0 -3.8314 6.6638 -0.2294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 31 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC00881055 > 39.3196 > 4.49101e-05 > 1 > ZINC00881055-705 $$$$ ZINC00881088 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.4368 -5.4382 -1.4229 C 0 0 0 0 0 0 -3.8492 -4.0751 -1.2228 C 0 0 0 0 0 0 -4.5315 -2.8438 -0.9959 C 0 0 0 0 0 0 -3.5138 -1.9421 -0.8846 C 0 0 0 0 0 0 -2.3236 -2.6136 -1.0509 N 0 0 0 0 0 0 -1.3977 -2.2109 -1.0753 H 0 0 0 0 0 0 -2.5281 -3.9309 -1.2541 N 0 0 0 0 0 0 -3.6866 -0.4933 -0.6281 C 0 0 0 0 0 0 -4.7794 0.0494 -0.7885 O 0 0 0 0 0 0 -2.6056 0.1502 -0.1610 N 0 0 0 0 0 0 -2.5652 1.4762 0.1363 N 0 0 0 0 0 0 -1.5038 1.9856 0.6625 C 0 0 0 0 0 0 -0.3111 1.2352 1.0983 C 0 0 0 0 0 0 0.9668 1.6847 0.7044 C 0 0 0 0 0 0 2.1217 0.9764 1.0907 C 0 0 0 0 0 0 2.0103 -0.1913 1.8726 C 0 0 0 0 0 0 0.7371 -0.6184 2.3071 C 0 0 0 0 0 0 -0.4169 0.0899 1.9208 C 0 0 0 0 0 0 3.1429 -0.8667 2.2495 O 0 0 0 0 0 0 3.4572 -2.0401 1.6476 C 0 0 0 0 0 0 2.7855 -2.5533 0.7497 O 0 0 0 0 0 0 4.7068 -2.6510 2.1837 C 0 0 0 0 0 0 5.1586 -3.8820 1.6530 C 0 0 0 0 0 0 6.3361 -4.4839 2.1393 C 0 0 0 0 0 0 7.0741 -3.8595 3.1624 C 0 0 0 0 0 0 6.6342 -2.6352 3.6977 C 0 0 0 0 0 0 5.4581 -2.0330 3.2130 C 0 0 0 0 0 0 7.6300 -1.7895 5.0797 Br 0 0 0 0 0 0 -4.1607 -5.8419 -2.3969 H 0 0 0 0 0 0 -4.0815 -6.1316 -0.6609 H 0 0 0 0 0 0 -5.5248 -5.4111 -1.3690 H 0 0 0 0 0 0 -5.5911 -2.6445 -0.9234 H 0 0 0 0 0 0 -1.7592 -0.3633 0.0192 H 0 0 0 0 0 0 -1.4748 3.0688 0.7878 H 0 0 0 0 0 0 1.0680 2.5695 0.0914 H 0 0 0 0 0 0 3.0955 1.3241 0.7765 H 0 0 0 0 0 0 0.6448 -1.4947 2.9332 H 0 0 0 0 0 0 -1.3843 -0.2453 2.2695 H 0 0 0 0 0 0 4.6004 -4.3725 0.8665 H 0 0 0 0 0 0 6.6726 -5.4246 1.7274 H 0 0 0 0 0 0 7.9774 -4.3171 3.5386 H 0 0 0 0 0 0 5.1483 -1.0932 3.6460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC00881088 > 31.1533 > 9.55773e-05 > 1 > ZINC00881088-706 $$$$ ZINC00881088 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.8383 -5.3960 -1.3587 C 0 0 0 0 0 0 -4.2197 -4.0818 -1.0246 C 0 0 0 0 0 0 -4.7168 -2.8110 -1.0915 C 0 0 0 0 0 0 -3.6457 -1.9841 -0.6425 C 0 0 0 0 0 0 -2.5656 -2.6926 -0.3151 N 0 0 0 0 0 0 -2.2948 -4.7421 -0.4010 H 0 0 0 0 0 0 -2.9293 -3.9685 -0.5560 N 0 0 0 0 0 0 -3.7946 -0.4896 -0.5696 C 0 0 0 0 0 0 -4.8530 0.0815 -0.8383 O 0 0 0 0 0 0 -2.6681 0.1221 -0.1877 N 0 0 0 0 0 0 -2.5111 1.4596 -0.0055 N 0 0 0 0 0 0 -1.3916 1.9199 0.4398 C 0 0 0 0 0 0 -0.2390 1.1247 0.9100 C 0 0 0 0 0 0 1.0605 1.5101 0.5180 C 0 0 0 0 0 0 2.1844 0.7798 0.9519 C 0 0 0 0 0 0 2.0221 -0.3503 1.7837 C 0 0 0 0 0 0 0.7285 -0.7173 2.2049 C 0 0 0 0 0 0 -0.3945 0.0143 1.7724 C 0 0 0 0 0 0 3.1025 -1.0624 2.2428 O 0 0 0 0 0 0 3.8742 -1.7756 1.3854 C 0 0 0 0 0 0 3.6731 -1.8503 0.1715 O 0 0 0 0 0 0 5.0040 -2.4704 2.0669 C 0 0 0 0 0 0 5.8968 -3.2561 1.3009 C 0 0 0 0 0 0 6.9737 -3.9246 1.9163 C 0 0 0 0 0 0 7.1682 -3.8137 3.3058 C 0 0 0 0 0 0 6.2867 -3.0352 4.0778 C 0 0 0 0 0 0 5.2108 -2.3668 3.4643 C 0 0 0 0 0 0 6.5478 -2.8848 5.9556 Br 0 0 0 0 0 0 -4.2772 -5.9017 -2.1448 H 0 0 0 0 0 0 -4.8664 -6.0467 -0.4846 H 0 0 0 0 0 0 -5.8618 -5.2645 -1.7105 H 0 0 0 0 0 0 -5.6987 -2.4944 -1.4134 H 0 0 0 0 0 0 -1.8716 -0.4767 -0.0133 H 0 0 0 0 0 0 -1.2750 3.0040 0.4641 H 0 0 0 0 0 0 1.2027 2.3649 -0.1281 H 0 0 0 0 0 0 3.1725 1.0837 0.6374 H 0 0 0 0 0 0 0.5946 -1.5637 2.8631 H 0 0 0 0 0 0 -1.3764 -0.2776 2.1182 H 0 0 0 0 0 0 5.7580 -3.3494 0.2319 H 0 0 0 0 0 0 7.6501 -4.5222 1.3220 H 0 0 0 0 0 0 7.9922 -4.3243 3.7825 H 0 0 0 0 0 0 4.5529 -1.7772 4.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC00881088 > 42.9673 > 9.1597e-05 > 1 > ZINC00881088-707 $$$$ ZINC00881131 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8094 -2.9051 2.6597 C 0 0 0 0 0 0 -0.2843 -1.5607 2.2596 C 0 0 0 0 0 0 -0.9311 -0.5557 1.4817 C 0 0 0 0 0 0 -0.0010 0.4409 1.4302 C 0 0 0 0 0 0 1.1028 0.0382 2.1469 N 0 0 0 0 0 0 1.9308 0.5827 2.3420 H 0 0 0 0 0 0 0.9328 -1.1997 2.6539 N 0 0 0 0 0 0 -0.1722 1.7281 0.7182 C 0 0 0 0 0 0 -1.2905 2.1280 0.3962 O 0 0 0 0 0 0 0.9613 2.3724 0.4009 N 0 0 0 0 0 0 1.0150 3.5650 -0.2498 N 0 0 0 0 0 0 2.1548 4.0582 -0.5967 C 0 0 0 0 0 0 3.4615 3.3898 -0.4556 C 0 0 0 0 0 0 3.6682 2.0737 -0.9243 C 0 0 0 0 0 0 4.9205 1.4548 -0.7622 C 0 0 0 0 0 0 5.9736 2.1423 -0.1265 C 0 0 0 0 0 0 5.7973 3.4764 0.3091 C 0 0 0 0 0 0 4.5315 4.0914 0.1388 C 0 0 0 0 0 0 6.8852 4.1012 0.8830 O 0 0 0 0 0 0 6.7187 5.4126 1.4013 C 0 0 0 0 0 0 7.1878 1.5228 0.0226 O 0 0 0 0 0 0 7.5067 0.9757 1.2192 C 0 0 0 0 0 0 6.7332 0.9207 2.1792 O 0 0 0 0 0 0 8.8913 0.4249 1.2547 C 0 0 0 0 0 0 9.3503 -0.2206 2.4268 C 0 0 0 0 0 0 10.6543 -0.7510 2.4897 C 0 0 0 0 0 0 11.5126 -0.6396 1.3796 C 0 0 0 0 0 0 11.0674 0.0017 0.2095 C 0 0 0 0 0 0 9.7654 0.5314 0.1453 C 0 0 0 0 0 0 11.8925 0.1097 -0.8575 F 0 0 0 0 0 0 -0.1687 -3.7020 2.2824 H 0 0 0 0 0 0 -0.8544 -2.9983 3.7447 H 0 0 0 0 0 0 -1.8131 -3.0697 2.2687 H 0 0 0 0 0 0 -1.9129 -0.5568 1.0304 H 0 0 0 0 0 0 1.8491 1.9520 0.6196 H 0 0 0 0 0 0 2.1599 5.0626 -1.0222 H 0 0 0 0 0 0 2.8707 1.5366 -1.4199 H 0 0 0 0 0 0 5.0739 0.4465 -1.1194 H 0 0 0 0 0 0 4.3578 5.1040 0.4703 H 0 0 0 0 0 0 6.4578 6.1224 0.6153 H 0 0 0 0 0 0 5.9580 5.4398 2.1827 H 0 0 0 0 0 0 7.6573 5.7445 1.8452 H 0 0 0 0 0 0 8.6999 -0.3120 3.2866 H 0 0 0 0 0 0 10.9956 -1.2427 3.3892 H 0 0 0 0 0 0 12.5133 -1.0437 1.4210 H 0 0 0 0 0 0 9.4568 1.0197 -0.7672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881131 > 28.2506 > 0.000104313 > 1 > ZINC00881131-708 $$$$ ZINC00881131 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0523 -2.8144 2.7961 C 0 0 0 0 0 0 -0.4723 -1.5872 2.1803 C 0 0 0 0 0 0 -1.0696 -0.4763 1.6548 C 0 0 0 0 0 0 0.0154 0.3441 1.2281 C 0 0 0 0 0 0 1.1983 -0.2209 1.4659 N 0 0 0 0 0 0 1.5992 -2.0469 2.3521 H 0 0 0 0 0 0 0.8855 -1.3956 2.0493 N 0 0 0 0 0 0 -0.2251 1.6825 0.5866 C 0 0 0 0 0 0 -1.3573 2.1083 0.3513 O 0 0 0 0 0 0 0.9116 2.3320 0.3129 N 0 0 0 0 0 0 1.0102 3.5457 -0.2907 N 0 0 0 0 0 0 2.1721 4.0340 -0.5640 C 0 0 0 0 0 0 3.4716 3.3529 -0.3950 C 0 0 0 0 0 0 3.6772 2.0227 -0.8242 C 0 0 0 0 0 0 4.9306 1.4087 -0.6526 C 0 0 0 0 0 0 5.9900 2.1146 -0.0490 C 0 0 0 0 0 0 5.8145 3.4596 0.3525 C 0 0 0 0 0 0 4.5465 4.0684 0.1745 C 0 0 0 0 0 0 6.9073 4.1050 0.8938 O 0 0 0 0 0 0 6.7267 5.4077 1.4288 C 0 0 0 0 0 0 7.2108 1.5044 0.0880 O 0 0 0 0 0 0 7.5841 1.0237 1.2973 C 0 0 0 0 0 0 6.8574 1.0174 2.2940 O 0 0 0 0 0 0 8.9720 0.4789 1.2993 C 0 0 0 0 0 0 9.4923 -0.0867 2.4871 C 0 0 0 0 0 0 10.8005 -0.6092 2.5196 C 0 0 0 0 0 0 11.6017 -0.5704 1.3629 C 0 0 0 0 0 0 11.0953 -0.0092 0.1766 C 0 0 0 0 0 0 9.7892 0.5130 0.1429 C 0 0 0 0 0 0 11.8657 0.0284 -0.9352 F 0 0 0 0 0 0 -0.7588 -3.7050 2.2401 H 0 0 0 0 0 0 -0.7175 -2.9279 3.8273 H 0 0 0 0 0 0 -2.1416 -2.7678 2.8016 H 0 0 0 0 0 0 -2.1255 -0.2590 1.5784 H 0 0 0 0 0 0 1.7674 1.8610 0.5764 H 0 0 0 0 0 0 2.2045 5.0542 -0.9482 H 0 0 0 0 0 0 2.8787 1.4678 -1.2974 H 0 0 0 0 0 0 5.0792 0.3905 -0.9813 H 0 0 0 0 0 0 4.3760 5.0906 0.4759 H 0 0 0 0 0 0 6.4516 6.1228 0.6526 H 0 0 0 0 0 0 5.9703 5.4157 2.2149 H 0 0 0 0 0 0 7.6635 5.7469 1.8708 H 0 0 0 0 0 0 8.8860 -0.1208 3.3825 H 0 0 0 0 0 0 11.1890 -1.0388 3.4317 H 0 0 0 0 0 0 12.6054 -0.9687 1.3807 H 0 0 0 0 0 0 9.4326 0.9390 -0.7833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881131 > 39.8296 > 5.72779e-05 > 1 > ZINC00881131-709 $$$$ ZINC00881133 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.6164 8.5460 -0.0841 C 0 0 0 0 0 0 -5.6059 7.4657 0.1508 C 0 0 0 0 0 0 -4.2163 7.4714 -0.1707 C 0 0 0 0 0 0 -3.7963 6.2462 0.2571 C 0 0 0 0 0 0 -4.8725 5.5888 0.8061 N 0 0 0 0 0 0 -4.8586 4.6914 1.2680 H 0 0 0 0 0 0 -5.9927 6.3358 0.7357 N 0 0 0 0 0 0 -2.4119 5.7333 0.1496 C 0 0 0 0 0 0 -1.4618 6.5050 0.0214 O 0 0 0 0 0 0 -2.2841 4.3964 0.1379 N 0 0 0 0 0 0 -1.0952 3.7485 0.0680 N 0 0 0 0 0 0 -1.1174 2.4649 0.0075 C 0 0 0 0 0 0 0.1159 1.6653 -0.0734 C 0 0 0 0 0 0 1.3900 2.2749 -0.1095 C 0 0 0 0 0 0 2.5515 1.4857 -0.1884 C 0 0 0 0 0 0 2.4537 0.0815 -0.2454 C 0 0 0 0 0 0 1.1883 -0.5485 -0.1883 C 0 0 0 0 0 0 0.0238 0.2565 -0.1098 C 0 0 0 0 0 0 1.1685 -1.9283 -0.2054 O 0 0 0 0 0 0 -0.0859 -2.5875 -0.2880 C 0 0 0 0 0 0 3.6011 -0.6684 -0.2996 O 0 0 0 0 0 0 3.9800 -1.2260 -1.4739 C 0 0 0 0 0 0 3.3986 -1.0431 -2.5465 O 0 0 0 0 0 0 5.1943 -2.0811 -1.3425 C 0 0 0 0 0 0 5.7325 -2.7016 -2.4943 C 0 0 0 0 0 0 6.8789 -3.5156 -2.4012 C 0 0 0 0 0 0 7.4980 -3.7175 -1.1533 C 0 0 0 0 0 0 6.9708 -3.1067 -0.0011 C 0 0 0 0 0 0 5.8263 -2.2934 -0.0928 C 0 0 0 0 0 0 7.5654 -3.3017 1.1988 F 0 0 0 0 0 0 -7.0521 8.8829 0.8564 H 0 0 0 0 0 0 -6.1650 9.4100 -0.5711 H 0 0 0 0 0 0 -7.4273 8.1901 -0.7195 H 0 0 0 0 0 0 -3.6186 8.2402 -0.6390 H 0 0 0 0 0 0 -3.1088 3.8207 0.1382 H 0 0 0 0 0 0 -2.0693 1.9313 0.0142 H 0 0 0 0 0 0 1.4863 3.3518 -0.0774 H 0 0 0 0 0 0 3.5214 1.9605 -0.2139 H 0 0 0 0 0 0 -0.9548 -0.1956 -0.0703 H 0 0 0 0 0 0 -0.6916 -2.4043 0.6003 H 0 0 0 0 0 0 -0.6405 -2.2815 -1.1762 H 0 0 0 0 0 0 0.0784 -3.6628 -0.3575 H 0 0 0 0 0 0 5.2648 -2.5541 -3.4587 H 0 0 0 0 0 0 7.2826 -3.9848 -3.2868 H 0 0 0 0 0 0 8.3768 -4.3403 -1.0746 H 0 0 0 0 0 0 5.4464 -1.8415 0.8116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881133 > 23.9676 > 6.66752e-05 > 1 > ZINC00881133-710 $$$$ ZINC00881133 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.6000 8.6339 0.2340 C 0 0 0 0 0 0 -5.6044 7.5259 0.1814 C 0 0 0 0 0 0 -4.2407 7.5454 0.1022 C 0 0 0 0 0 0 -3.8635 6.1705 0.0863 C 0 0 0 0 0 0 -4.9179 5.3584 0.1514 N 0 0 0 0 0 0 -6.9229 5.8577 0.2652 H 0 0 0 0 0 0 -5.9713 6.1986 0.2087 N 0 0 0 0 0 0 -2.4183 5.7625 0.0040 C 0 0 0 0 0 0 -1.5040 6.5874 -0.0499 O 0 0 0 0 0 0 -2.2520 4.4345 -0.0028 N 0 0 0 0 0 0 -1.0585 3.7944 -0.0716 N 0 0 0 0 0 0 -1.0816 2.5098 -0.0626 C 0 0 0 0 0 0 0.1481 1.7042 -0.1338 C 0 0 0 0 0 0 1.4217 2.3076 -0.2335 C 0 0 0 0 0 0 2.5796 1.5119 -0.3012 C 0 0 0 0 0 0 2.4780 0.1069 -0.2831 C 0 0 0 0 0 0 1.2135 -0.5158 -0.1616 C 0 0 0 0 0 0 0.0528 0.2958 -0.0953 C 0 0 0 0 0 0 1.1910 -1.8946 -0.1073 O 0 0 0 0 0 0 -0.0671 -2.5520 -0.1096 C 0 0 0 0 0 0 3.6225 -0.6482 -0.3263 O 0 0 0 0 0 0 3.9730 -1.2654 -1.4793 C 0 0 0 0 0 0 3.3684 -1.1344 -2.5466 O 0 0 0 0 0 0 5.1879 -2.1173 -1.3325 C 0 0 0 0 0 0 5.6981 -2.7969 -2.4635 C 0 0 0 0 0 0 6.8443 -3.6094 -2.3556 C 0 0 0 0 0 0 7.4912 -3.7505 -1.1134 C 0 0 0 0 0 0 6.9919 -3.0806 0.0183 C 0 0 0 0 0 0 5.8477 -2.2688 -0.0883 C 0 0 0 0 0 0 7.6134 -3.2172 1.2126 F 0 0 0 0 0 0 -7.1845 8.5889 1.1531 H 0 0 0 0 0 0 -6.1028 9.6037 0.2014 H 0 0 0 0 0 0 -7.2859 8.5816 -0.6116 H 0 0 0 0 0 0 -3.5869 8.4050 0.0604 H 0 0 0 0 0 0 -3.0959 3.8800 0.0468 H 0 0 0 0 0 0 -2.0339 1.9799 -0.0001 H 0 0 0 0 0 0 1.5192 3.3844 -0.2584 H 0 0 0 0 0 0 3.5492 1.9822 -0.3750 H 0 0 0 0 0 0 -0.9260 -0.1493 -0.0076 H 0 0 0 0 0 0 -0.6419 -2.3157 0.7868 H 0 0 0 0 0 0 -0.6509 -2.2946 -0.9945 H 0 0 0 0 0 0 0.0920 -3.6302 -0.1231 H 0 0 0 0 0 0 5.2087 -2.6962 -3.4231 H 0 0 0 0 0 0 7.2264 -4.1240 -3.2254 H 0 0 0 0 0 0 8.3699 -4.3717 -1.0233 H 0 0 0 0 0 0 5.4894 -1.7706 0.8005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC00881133 > 35.0841 > 6.56912e-05 > 1 > ZINC00881133-711 $$$$ ZINC00881272 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.3645 6.4700 0.0652 C 0 0 0 0 0 0 5.1366 4.9793 -0.0594 C 0 0 0 0 0 0 3.8430 4.4561 -0.2100 C 0 0 0 0 0 0 3.6927 3.0664 -0.3260 C 0 0 0 0 0 0 4.8412 2.2418 -0.2935 C 0 0 0 0 0 0 4.7625 0.8351 -0.4159 C 0 0 0 0 0 0 5.9201 0.0370 -0.3743 C 0 0 0 0 0 0 7.1776 0.6642 -0.2110 C 0 0 0 0 0 0 7.2581 2.0643 -0.0956 C 0 0 0 0 0 0 6.1052 2.8697 -0.1358 C 0 0 0 0 0 0 6.2371 4.2071 -0.0212 N 0 0 0 0 0 0 5.7389 -1.3211 -0.4983 O 0 0 0 0 0 0 6.8859 -2.1579 -0.4645 C 0 0 0 0 0 0 2.0613 2.4103 -0.4935 S 0 0 0 0 0 0 1.6696 1.8017 1.1800 C 0 0 0 0 0 0 0.2895 1.1581 1.3285 C 0 0 0 0 0 0 -0.0910 0.8289 2.4490 O 0 0 0 0 0 0 -0.4223 0.9999 0.1987 N 0 0 0 0 0 0 -1.7169 0.4504 -0.0072 C 0 0 0 0 0 0 -2.2864 0.6148 -1.2865 C 0 0 0 0 0 0 -3.5614 0.0954 -1.5799 C 0 0 0 0 0 0 -4.2957 -0.6009 -0.5909 C 0 0 0 0 0 0 -3.7186 -0.7803 0.6833 C 0 0 0 0 0 0 -2.4432 -0.2614 0.9765 C 0 0 0 0 0 0 -5.5820 -1.1687 -0.8063 N 0 0 0 0 0 0 -6.4596 -0.9510 -1.8012 C 0 0 0 0 0 0 -6.2903 -0.1718 -2.7346 O 0 0 0 0 0 0 -7.7593 -1.7399 -1.7201 C 0 0 0 0 0 0 5.5307 6.9066 -0.9195 H 0 0 0 0 0 0 4.5036 6.9597 0.5202 H 0 0 0 0 0 0 6.2376 6.6792 0.6843 H 0 0 0 0 0 0 2.9796 5.1053 -0.2384 H 0 0 0 0 0 0 3.8125 0.3421 -0.5498 H 0 0 0 0 0 0 8.0938 0.0953 -0.1736 H 0 0 0 0 0 0 8.2171 2.5427 0.0259 H 0 0 0 0 0 0 7.4144 -2.0722 0.4859 H 0 0 0 0 0 0 6.5760 -3.1969 -0.5759 H 0 0 0 0 0 0 7.5707 -1.9292 -1.2822 H 0 0 0 0 0 0 1.7406 2.6347 1.8799 H 0 0 0 0 0 0 2.4227 1.0733 1.4809 H 0 0 0 0 0 0 0.0413 1.3705 -0.6193 H 0 0 0 0 0 0 -1.7517 1.1446 -2.0613 H 0 0 0 0 0 0 -3.9500 0.2408 -2.5763 H 0 0 0 0 0 0 -4.2487 -1.3161 1.4567 H 0 0 0 0 0 0 -2.0447 -0.4294 1.9652 H 0 0 0 0 0 0 -5.8993 -1.7994 -0.0886 H 0 0 0 0 0 0 -8.3095 -1.4803 -0.8158 H 0 0 0 0 0 0 -8.3930 -1.5147 -2.5786 H 0 0 0 0 0 0 -7.5591 -2.8112 -1.7189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00881272 > -48.1223 > 0.000109236 > 1 > ZINC00881272-712 $$$$ ZINC00882479 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.0398 2.5095 6.9916 C 0 0 0 0 0 0 -3.2393 2.5165 5.7018 C 0 0 0 0 0 0 -2.2013 3.4560 5.5372 C 0 0 0 0 0 0 -1.4419 3.4848 4.3530 C 0 0 0 0 0 0 -1.7088 2.5646 3.3127 C 0 0 0 0 0 0 -2.7542 1.6315 3.4776 C 0 0 0 0 0 0 -3.5186 1.5981 4.6631 C 0 0 0 0 0 0 -4.6308 0.5742 4.8052 C 0 0 0 0 0 0 -1.0020 2.5323 2.0796 N 0 0 0 0 0 0 0.1555 3.1170 1.7237 C 0 0 0 0 0 0 0.8402 3.8196 2.4623 O 0 0 0 0 0 0 0.6352 2.8661 0.2934 C 0 0 0 0 0 0 -0.3644 1.6646 -0.6562 S 0 0 0 0 0 0 0.5379 1.6837 -2.1729 C 0 0 0 0 0 0 1.5922 2.4612 -2.4156 N 0 0 0 0 0 0 1.9774 2.1656 -3.7016 N 0 0 0 0 0 0 1.1196 1.2401 -4.1427 C 0 0 0 0 0 0 0.2040 0.8916 -3.2103 N 0 0 0 0 0 0 -0.8655 -0.0911 -3.2886 C 0 0 0 0 0 0 1.2063 0.6869 -5.4923 C 0 0 0 0 0 0 2.4433 0.2105 -5.9762 C 0 0 0 0 0 0 2.5383 -0.3308 -7.2731 C 0 0 0 0 0 0 1.3987 -0.3932 -8.0964 C 0 0 0 0 0 0 0.1617 0.0885 -7.6238 C 0 0 0 0 0 0 0.0672 0.6280 -6.3254 C 0 0 0 0 0 0 1.5042 -0.9189 -9.3491 O 0 0 0 0 0 0 -3.9471 1.5462 7.4933 H 0 0 0 0 0 0 -3.6913 3.2793 7.6805 H 0 0 0 0 0 0 -5.0942 2.6964 6.7879 H 0 0 0 0 0 0 -1.9779 4.1667 6.3194 H 0 0 0 0 0 0 -0.6641 4.2281 4.2673 H 0 0 0 0 0 0 -2.9722 0.9271 2.6885 H 0 0 0 0 0 0 -4.4418 -0.0777 5.6584 H 0 0 0 0 0 0 -5.5898 1.0709 4.9535 H 0 0 0 0 0 0 -4.7133 -0.0533 3.9176 H 0 0 0 0 0 0 -1.3969 1.9511 1.3552 H 0 0 0 0 0 0 1.6675 2.5168 0.3383 H 0 0 0 0 0 0 0.6451 3.8219 -0.2318 H 0 0 0 0 0 0 -1.7966 0.4024 -3.5671 H 0 0 0 0 0 0 -0.6262 -0.8568 -4.0265 H 0 0 0 0 0 0 -0.9967 -0.5830 -2.3246 H 0 0 0 0 0 0 3.3226 0.2631 -5.3497 H 0 0 0 0 0 0 3.4881 -0.6946 -7.6380 H 0 0 0 0 0 0 -0.7189 0.0525 -8.2481 H 0 0 0 0 0 0 -0.8809 1.0060 -5.9724 H 0 0 0 0 0 0 0.7049 -0.8867 -9.8510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00882479 > -8.64653 > 7.06e-05 > 1 > ZINC00882479-713 $$$$ ZINC00882483 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.0445 -5.1579 1.8655 C 0 0 0 0 0 0 6.9368 -5.5695 0.4745 N 0 0 0 0 0 0 7.6103 -6.5364 -0.1894 C 0 0 0 0 0 0 7.2697 -6.6079 -1.4801 N 0 0 0 0 0 0 6.3012 -5.6517 -1.6730 N 0 0 0 0 0 0 6.1371 -5.0681 -0.4867 C 0 0 0 0 0 0 4.9984 -3.7589 -0.1650 S 0 0 0 0 0 0 4.1400 -3.7169 -1.7787 C 0 0 0 0 0 0 3.0128 -2.6886 -1.8780 C 0 0 0 0 0 0 2.2371 -2.7474 -2.8280 O 0 0 0 0 0 0 2.9465 -1.7747 -0.8936 N 0 0 0 0 0 0 2.0321 -0.7035 -0.6967 C 0 0 0 0 0 0 1.1818 -0.1963 -1.7089 C 0 0 0 0 0 0 0.3101 0.8749 -1.4343 C 0 0 0 0 0 0 0.2765 1.4563 -0.1540 C 0 0 0 0 0 0 1.1483 0.9760 0.8565 C 0 0 0 0 0 0 2.0099 -0.1028 0.5805 C 0 0 0 0 0 0 1.1669 1.5384 2.1130 O 0 0 0 0 0 0 0.5391 2.8135 2.1955 C 0 0 0 0 0 0 -0.8125 2.7696 1.4657 C 0 0 0 0 0 0 -0.5979 2.4911 0.0868 O 0 0 0 0 0 0 8.6147 -7.4223 0.3950 C 0 0 0 0 0 0 9.8637 -7.5823 -0.2419 C 0 0 0 0 0 0 10.8424 -8.4286 0.3150 C 0 0 0 0 0 0 10.5760 -9.1247 1.5086 C 0 0 0 0 0 0 9.3280 -8.9772 2.1461 C 0 0 0 0 0 0 8.3502 -8.1289 1.5892 C 0 0 0 0 0 0 11.5312 -9.9404 2.0368 O 0 0 0 0 0 0 6.2793 -5.6611 2.4566 H 0 0 0 0 0 0 8.0295 -5.4058 2.2612 H 0 0 0 0 0 0 6.9097 -4.0796 1.9511 H 0 0 0 0 0 0 3.7217 -4.7026 -1.9867 H 0 0 0 0 0 0 4.8622 -3.5044 -2.5678 H 0 0 0 0 0 0 3.6299 -1.9206 -0.1648 H 0 0 0 0 0 0 1.1791 -0.6085 -2.7066 H 0 0 0 0 0 0 -0.3419 1.2487 -2.2096 H 0 0 0 0 0 0 2.6578 -0.4610 1.3664 H 0 0 0 0 0 0 0.3961 3.0694 3.2454 H 0 0 0 0 0 0 1.1890 3.5752 1.7623 H 0 0 0 0 0 0 -1.4642 2.0102 1.9004 H 0 0 0 0 0 0 -1.3256 3.7270 1.5569 H 0 0 0 0 0 0 10.0698 -7.0549 -1.1626 H 0 0 0 0 0 0 11.7972 -8.5467 -0.1769 H 0 0 0 0 0 0 9.1086 -9.5111 3.0589 H 0 0 0 0 0 0 7.3915 -8.0281 2.0759 H 0 0 0 0 0 0 11.2592 -10.4018 2.8146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00882483 > 0.913603 > 0.000108827 > 1 > ZINC00882483-714 $$$$ ZINC00882491 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6993 -0.3897 -3.9067 C 0 0 0 0 0 0 0.2208 0.7067 -3.6477 N 0 0 0 0 0 0 1.0762 1.3270 -4.4919 C 0 0 0 0 0 0 1.7966 2.2777 -3.8886 N 0 0 0 0 0 0 1.3769 2.3022 -2.5799 N 0 0 0 0 0 0 0.4420 1.3576 -2.4890 C 0 0 0 0 0 0 -0.4417 0.9624 -1.0132 S 0 0 0 0 0 0 0.2199 2.2694 0.0820 C 0 0 0 0 0 0 -0.3515 2.2712 1.5004 C 0 0 0 0 0 0 -0.0526 3.1935 2.2539 O 0 0 0 0 0 0 -1.1521 1.2407 1.8198 N 0 0 0 0 0 0 -1.8229 0.9522 3.0308 C 0 0 0 0 0 0 -1.7413 1.6918 4.1416 N 0 0 0 0 0 0 -2.5104 1.1610 5.1768 C 0 0 0 0 0 0 -3.1769 0.0117 4.8410 C 0 0 0 0 0 0 -2.8562 -0.4643 3.1959 S 0 0 0 0 0 0 -4.0636 -0.7509 5.7680 C 0 0 0 0 0 0 -3.8372 -0.3306 7.2357 C 0 0 0 0 0 0 -3.7025 1.2024 7.3908 C 0 0 0 0 0 0 -2.5602 1.7944 6.5339 C 0 0 0 0 0 0 1.2368 1.0195 -5.9113 C 0 0 0 0 0 0 2.5274 0.8049 -6.4402 C 0 0 0 0 0 0 2.6946 0.5015 -7.8055 C 0 0 0 0 0 0 1.5732 0.4170 -8.6516 C 0 0 0 0 0 0 0.2819 0.6387 -8.1330 C 0 0 0 0 0 0 0.1154 0.9403 -6.7665 C 0 0 0 0 0 0 1.7487 0.1231 -9.9704 O 0 0 0 0 0 0 -1.6914 0.0078 -4.1207 H 0 0 0 0 0 0 -0.3562 -0.9831 -4.7541 H 0 0 0 0 0 0 -0.7574 -1.0462 -3.0384 H 0 0 0 0 0 0 1.3032 2.1662 0.1545 H 0 0 0 0 0 0 0.0227 3.2449 -0.3644 H 0 0 0 0 0 0 -1.2974 0.5819 1.0707 H 0 0 0 0 0 0 -5.1022 -0.5638 5.4930 H 0 0 0 0 0 0 -3.9005 -1.8231 5.6540 H 0 0 0 0 0 0 -4.6406 -0.7151 7.8649 H 0 0 0 0 0 0 -2.9179 -0.7933 7.5979 H 0 0 0 0 0 0 -4.6427 1.6574 7.0764 H 0 0 0 0 0 0 -3.5661 1.4770 8.4370 H 0 0 0 0 0 0 -2.6748 2.8757 6.4507 H 0 0 0 0 0 0 -1.6082 1.6281 7.0386 H 0 0 0 0 0 0 3.3920 0.8759 -5.7954 H 0 0 0 0 0 0 3.6853 0.3376 -8.2048 H 0 0 0 0 0 0 -0.5862 0.5835 -8.7730 H 0 0 0 0 0 0 -0.8755 1.1202 -6.3767 H 0 0 0 0 0 0 0.9519 0.1272 -10.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00882491 > -14.893 > 0.000148765 > 1 > ZINC00882491-715 $$$$ ZINC00883003 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.2436 11.7024 0.2021 C 0 0 0 0 0 0 -7.6001 11.2156 -1.0991 C 0 0 0 0 0 0 -6.6687 10.1901 -0.8025 O 0 0 0 0 0 0 -5.9785 9.6118 -1.8042 C 0 0 0 0 0 0 -6.1102 9.9240 -2.9892 O 0 0 0 0 0 0 -5.0386 8.5538 -1.3313 C 0 0 0 0 0 0 -4.2450 7.8613 -2.2725 C 0 0 0 0 0 0 -3.3477 6.8584 -1.8569 C 0 0 0 0 0 0 -3.2196 6.5298 -0.4914 C 0 0 0 0 0 0 -4.0191 7.2143 0.4545 C 0 0 0 0 0 0 -4.9163 8.2174 0.0376 C 0 0 0 0 0 0 -2.3013 5.4974 -0.1574 N 0 0 0 0 0 0 -1.7956 5.1356 1.0350 C 0 0 0 0 0 0 -2.0633 5.6820 2.1019 O 0 0 0 0 0 0 -0.8161 3.9623 1.0323 C 0 0 0 0 0 0 -0.2947 3.3968 -0.6261 S 0 0 0 0 0 0 0.7956 2.1092 -0.1437 C 0 0 0 0 0 0 1.4871 1.4368 -1.0747 N 0 0 0 0 0 0 1.4249 1.6263 -2.0608 H 0 0 0 0 0 0 2.2524 0.4928 -0.4162 C 0 0 0 0 0 0 3.1666 -0.4918 -0.8303 C 0 0 0 0 0 0 3.7785 -1.3010 0.1488 C 0 0 0 0 0 0 3.4735 -1.1192 1.5144 C 0 0 0 0 0 0 2.5550 -0.1284 1.9170 C 0 0 0 0 0 0 1.9293 0.6940 0.9583 C 0 0 0 0 0 0 1.0082 1.7175 1.1102 N 0 0 0 0 0 0 4.2298 -2.1165 2.6990 Cl 0 0 0 0 0 0 -8.7660 10.8904 0.7085 H 0 0 0 0 0 0 -7.4927 12.0980 0.8864 H 0 0 0 0 0 0 -8.9666 12.4938 0.0047 H 0 0 0 0 0 0 -7.0942 12.0417 -1.6012 H 0 0 0 0 0 0 -8.3647 10.8364 -1.7789 H 0 0 0 0 0 0 -4.3226 8.0995 -3.3243 H 0 0 0 0 0 0 -2.7547 6.3479 -2.6017 H 0 0 0 0 0 0 -3.9692 6.9860 1.5084 H 0 0 0 0 0 0 -5.5092 8.7217 0.7869 H 0 0 0 0 0 0 -1.9236 4.9677 -0.9291 H 0 0 0 0 0 0 -1.2800 3.1321 1.5659 H 0 0 0 0 0 0 0.0666 4.2531 1.6032 H 0 0 0 0 0 0 3.4008 -0.6319 -1.8747 H 0 0 0 0 0 0 4.4859 -2.0667 -0.1394 H 0 0 0 0 0 0 2.3263 0.0057 2.9622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC00883003 > -36.3584 > 8.94951e-05 > 1 > ZINC00883003-716 $$$$ ZINC00883084 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0195 0.7310 0.3447 C 0 0 0 0 0 0 -0.6567 1.3730 1.4159 O 0 0 0 0 0 0 -0.7221 2.7491 1.4135 C 0 0 0 0 0 0 -0.1520 3.5736 0.4093 C 0 0 0 0 0 0 -0.2659 4.9765 0.4847 C 0 0 0 0 0 0 -0.9497 5.5669 1.5637 C 0 0 0 0 0 0 -1.1108 7.0143 1.7075 C 0 0 0 0 0 0 -1.7773 7.5633 2.7478 C 0 0 0 0 0 0 -2.3560 6.7072 3.7987 C 0 0 0 0 0 0 -2.9561 7.1364 4.7789 O 0 0 0 0 0 0 -2.1977 5.3798 3.6383 N 0 0 0 0 0 0 -2.6028 4.7949 4.3514 H 0 0 0 0 0 0 -1.5172 4.7566 2.5633 C 0 0 0 0 0 0 -1.4045 3.3544 2.4892 C 0 0 0 0 0 0 -1.9247 9.0740 2.8791 C 0 0 0 0 0 0 -3.0626 9.6488 2.0085 C 0 0 1 0 0 0 -2.8561 9.4063 0.9658 H 0 0 0 0 0 0 -4.3769 9.0458 2.2880 C 0 0 0 0 0 0 -5.4151 8.5833 2.5052 N 0 0 0 0 0 0 -3.0879 11.1824 2.0987 C 0 0 0 0 0 0 -2.1329 11.8048 1.6365 O 0 0 0 0 0 0 -4.1590 11.7676 2.6742 N 0 0 0 0 0 0 -4.4297 13.1482 2.8786 C 0 0 0 0 0 0 -5.7707 13.5083 3.1356 C 0 0 0 0 0 0 -6.1183 14.8538 3.3655 C 0 0 0 0 0 0 -5.1267 15.8509 3.3493 C 0 0 0 0 0 0 -3.7862 15.5017 3.1074 C 0 0 0 0 0 0 -3.4347 14.1571 2.8770 C 0 0 0 0 0 0 -5.4618 17.1429 3.5709 F 0 0 0 0 0 0 -0.0188 -0.3484 0.4909 H 0 0 0 0 0 0 1.0704 1.0208 0.3056 H 0 0 0 0 0 0 -0.4529 0.9503 -0.6138 H 0 0 0 0 0 0 0.3789 3.1537 -0.4313 H 0 0 0 0 0 0 0.1725 5.5926 -0.2866 H 0 0 0 0 0 0 -0.6748 7.6424 0.9448 H 0 0 0 0 0 0 -1.8390 2.7281 3.2544 H 0 0 0 0 0 0 -2.0767 9.3511 3.9239 H 0 0 0 0 0 0 -0.9767 9.5324 2.5935 H 0 0 0 0 0 0 -4.9003 11.1446 2.9641 H 0 0 0 0 0 0 -6.5486 12.7585 3.1534 H 0 0 0 0 0 0 -7.1457 15.1261 3.5559 H 0 0 0 0 0 0 -3.0262 16.2687 3.1024 H 0 0 0 0 0 0 -2.3933 13.9274 2.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00883084 > 16_S_20_18_15_17 > 9.5056 > 0.000115727 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00883084-717 $$$$ ZINC00883084 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1141 0.8471 0.2272 C 0 0 0 0 0 0 -0.5761 1.4503 1.3116 O 0 0 0 0 0 0 -0.6680 2.8241 1.3422 C 0 0 0 0 0 0 -0.1181 3.6827 0.3605 C 0 0 0 0 0 0 -0.2638 5.0777 0.4776 C 0 0 0 0 0 0 -0.9592 5.6229 1.5751 C 0 0 0 0 0 0 -1.1109 7.0164 1.7009 C 0 0 0 0 0 0 -1.8132 7.5242 2.8101 C 0 0 0 0 0 0 -2.3274 6.6076 3.7482 C 0 0 0 0 0 0 -3.0103 7.0614 4.8266 O 0 0 0 0 0 0 -2.1889 5.2801 3.6331 N 0 0 0 0 0 0 -3.3684 6.3235 5.2952 H 0 0 0 0 0 0 -1.5177 4.7809 2.5711 C 0 0 0 0 0 0 -1.3584 3.3893 2.4304 C 0 0 0 0 0 0 -2.0012 9.0284 2.9765 C 0 0 0 0 0 0 -3.2504 9.5788 2.2516 C 0 0 1 0 0 0 -3.2299 9.2319 1.2184 H 0 0 0 0 0 0 -4.5203 9.0808 2.8087 C 0 0 0 0 0 0 -5.5267 8.7073 3.2439 N 0 0 0 0 0 0 -3.2091 11.1154 2.1781 C 0 0 0 0 0 0 -2.2773 11.6435 1.5723 O 0 0 0 0 0 0 -4.2061 11.8092 2.7673 N 0 0 0 0 0 0 -4.4016 13.2153 2.8440 C 0 0 0 0 0 0 -5.7028 13.6668 3.1552 C 0 0 0 0 0 0 -5.9739 15.0445 3.2668 C 0 0 0 0 0 0 -4.9444 15.9835 3.0771 C 0 0 0 0 0 0 -3.6420 15.5443 2.7799 C 0 0 0 0 0 0 -3.3670 14.1673 2.6674 C 0 0 0 0 0 0 -5.2060 17.3065 3.1855 F 0 0 0 0 0 0 0.0981 -0.2359 0.3487 H 0 0 0 0 0 0 1.1587 1.1599 0.1965 H 0 0 0 0 0 0 -0.3621 1.0788 -0.7264 H 0 0 0 0 0 0 0.4203 3.2947 -0.4918 H 0 0 0 0 0 0 0.1608 5.7227 -0.2775 H 0 0 0 0 0 0 -0.6959 7.6840 0.9604 H 0 0 0 0 0 0 -1.7794 2.7402 3.1813 H 0 0 0 0 0 0 -2.0502 9.2803 4.0368 H 0 0 0 0 0 0 -1.1010 9.5208 2.6051 H 0 0 0 0 0 0 -4.9481 11.2573 3.1759 H 0 0 0 0 0 0 -6.5090 12.9632 3.3056 H 0 0 0 0 0 0 -6.9716 15.3864 3.4990 H 0 0 0 0 0 0 -2.8523 16.2675 2.6414 H 0 0 0 0 0 0 -2.3518 13.8694 2.4528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00883084 > 16_S_20_18_15_17 > -27.1958 > 0.000106885 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00883084-718 $$$$ ZINC00883086 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.8388 3.8766 8.3778 C 0 0 0 0 0 0 4.9113 2.7552 7.9069 C 0 0 0 0 0 0 4.2416 3.1930 6.7335 O 0 0 0 0 0 0 3.3485 2.3354 6.1295 C 0 0 0 0 0 0 3.0458 1.0326 6.6031 C 0 0 0 0 0 0 2.1172 0.2204 5.9217 C 0 0 0 0 0 0 1.4854 0.7065 4.7617 C 0 0 0 0 0 0 1.7785 1.9960 4.2836 C 0 0 0 0 0 0 2.7062 2.8062 4.9657 C 0 0 0 0 0 0 1.0853 2.4300 3.0696 C 0 0 0 0 0 0 0.2031 1.6356 2.4231 C 0 0 0 0 0 0 -0.1092 0.2915 2.9411 C 0 0 0 0 0 0 -0.9119 -0.4755 2.4189 O 0 0 0 0 0 0 0.5467 -0.0837 4.0554 N 0 0 0 0 0 0 0.3399 -1.0067 4.4010 H 0 0 0 0 0 0 -0.5098 2.1121 1.1637 C 0 0 0 0 0 0 0.3562 1.9807 -0.1076 C 0 0 1 0 0 0 1.2585 2.5778 0.0257 H 0 0 0 0 0 0 0.8370 0.6096 -0.3489 C 0 0 0 0 0 0 1.2138 -0.4657 -0.5510 N 0 0 0 0 0 0 -0.3768 2.5697 -1.3229 C 0 0 0 0 0 0 -0.6020 3.7789 -1.3326 O 0 0 0 0 0 0 -0.7297 1.7316 -2.3199 N 0 0 0 0 0 0 -1.4042 2.0151 -3.5389 C 0 0 0 0 0 0 -1.3008 1.0541 -4.5683 C 0 0 0 0 0 0 -1.9541 1.2528 -5.8002 C 0 0 0 0 0 0 -2.7241 2.4104 -6.0114 C 0 0 0 0 0 0 -2.8445 3.3677 -4.9884 C 0 0 0 0 0 0 -2.1926 3.1725 -3.7550 C 0 0 0 0 0 0 -3.3517 2.5998 -7.1951 F 0 0 0 0 0 0 6.3771 3.5861 9.2800 H 0 0 0 0 0 0 6.5748 4.1212 7.6116 H 0 0 0 0 0 0 5.2738 4.7820 8.6006 H 0 0 0 0 0 0 4.1909 2.5214 8.6923 H 0 0 0 0 0 0 5.4969 1.8581 7.6995 H 0 0 0 0 0 0 3.5136 0.6316 7.4890 H 0 0 0 0 0 0 1.8985 -0.7690 6.2958 H 0 0 0 0 0 0 2.9336 3.7971 4.6010 H 0 0 0 0 0 0 1.3047 3.4203 2.6983 H 0 0 0 0 0 0 -0.7917 3.1560 1.3093 H 0 0 0 0 0 0 -1.4504 1.5739 1.0332 H 0 0 0 0 0 0 -0.4370 0.7700 -2.2132 H 0 0 0 0 0 0 -0.7150 0.1571 -4.4275 H 0 0 0 0 0 0 -1.8679 0.5184 -6.5872 H 0 0 0 0 0 0 -3.4420 4.2523 -5.1512 H 0 0 0 0 0 0 -2.3216 3.9228 -2.9897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00883086 > 17_S_21_19_16_18 > 5.10132 > 7.1925e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC00883086-719 $$$$ ZINC00883086 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.7864 4.0304 8.2837 C 0 0 0 0 0 0 4.8786 2.8809 7.8436 C 0 0 0 0 0 0 4.1949 3.2798 6.6644 O 0 0 0 0 0 0 3.3147 2.3941 6.0862 C 0 0 0 0 0 0 3.0383 1.0981 6.5850 C 0 0 0 0 0 0 2.1189 0.2635 5.9203 C 0 0 0 0 0 0 1.4562 0.6894 4.7544 C 0 0 0 0 0 0 1.7376 1.9876 4.2595 C 0 0 0 0 0 0 2.6563 2.8276 4.9205 C 0 0 0 0 0 0 1.0830 2.4259 3.0936 C 0 0 0 0 0 0 0.1742 1.5569 2.4608 C 0 0 0 0 0 0 -0.0408 0.2874 3.0330 C 0 0 0 0 0 0 -0.9069 -0.5750 2.4487 O 0 0 0 0 0 0 0.5814 -0.1362 4.1418 N 0 0 0 0 0 0 -0.8576 -1.4079 2.8914 H 0 0 0 0 0 0 -0.5494 1.9946 1.1918 C 0 0 0 0 0 0 0.2453 1.7079 -0.1025 C 0 0 1 0 0 0 1.2459 2.1261 0.0081 H 0 0 0 0 0 0 0.4460 0.2713 -0.3617 C 0 0 0 0 0 0 0.6011 -0.8548 -0.5845 N 0 0 0 0 0 0 -0.3831 2.4349 -1.3047 C 0 0 0 0 0 0 -0.4490 3.6631 -1.2719 O 0 0 0 0 0 0 -0.8165 1.6910 -2.3445 N 0 0 0 0 0 0 -1.4268 2.1091 -3.5586 C 0 0 0 0 0 0 -1.4174 1.1912 -4.6315 C 0 0 0 0 0 0 -2.0172 1.5233 -5.8619 C 0 0 0 0 0 0 -2.6399 2.7731 -6.0283 C 0 0 0 0 0 0 -2.6667 3.6897 -4.9621 C 0 0 0 0 0 0 -2.0679 3.3611 -3.7301 C 0 0 0 0 0 0 -3.2165 3.0905 -7.2104 F 0 0 0 0 0 0 6.3350 3.7711 9.1891 H 0 0 0 0 0 0 6.5131 4.2716 7.5078 H 0 0 0 0 0 0 5.2048 4.9293 8.4888 H 0 0 0 0 0 0 4.1669 2.6511 8.6381 H 0 0 0 0 0 0 5.4804 1.9909 7.6531 H 0 0 0 0 0 0 3.5179 0.7207 7.4749 H 0 0 0 0 0 0 1.9113 -0.7230 6.3037 H 0 0 0 0 0 0 2.8664 3.8160 4.5402 H 0 0 0 0 0 0 1.2748 3.4103 2.6926 H 0 0 0 0 0 0 -0.7589 3.0620 1.2774 H 0 0 0 0 0 0 -1.5269 1.5130 1.1379 H 0 0 0 0 0 0 -0.6459 0.6967 -2.2789 H 0 0 0 0 0 0 -0.9451 0.2250 -4.5259 H 0 0 0 0 0 0 -2.0028 0.8211 -6.6822 H 0 0 0 0 0 0 -3.1514 4.6460 -5.0909 H 0 0 0 0 0 0 -2.1222 4.0855 -2.9315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00883086 > 17_S_21_19_16_18 > -33.7049 > 6.67482e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC00883086-720 $$$$ ZINC00883459 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2158 2.4228 -0.8544 C 0 0 0 0 0 0 2.3908 1.1871 -0.5577 C 0 0 0 0 0 0 1.0988 1.3148 -0.0093 C 0 0 0 0 0 0 0.3253 0.1696 0.2743 C 0 0 0 0 0 0 0.8462 -1.1166 -0.0079 C 0 0 0 0 0 0 2.1486 -1.2424 -0.5393 C 0 0 0 0 0 0 2.9155 -0.0951 -0.8158 C 0 0 0 0 0 0 2.8100 -2.8052 -0.8620 Cl 0 0 0 0 0 0 0.1184 -2.2520 0.2469 O 0 0 0 0 0 0 -0.9516 -2.4865 -0.6699 C 0 0 0 0 0 0 -1.0254 -3.9759 -1.0158 C 0 0 0 0 0 0 -2.0247 -4.4112 -1.5839 O 0 0 0 0 0 0 0.0497 -4.7092 -0.6811 N 0 0 0 0 0 0 0.3102 -6.0925 -0.8707 C 0 0 0 0 0 0 1.6463 -6.5209 -0.7342 C 0 0 0 0 0 0 1.9833 -7.8781 -0.8934 C 0 0 0 0 0 0 0.9886 -8.8365 -1.1776 C 0 0 0 0 0 0 -0.3537 -8.4094 -1.3128 C 0 0 0 0 0 0 -0.6903 -7.0510 -1.1557 C 0 0 0 0 0 0 1.4117 -10.1838 -1.3370 N 0 0 0 0 0 0 0.6958 -11.3194 -1.3592 C 0 0 0 0 0 0 -0.5246 -11.3946 -1.2278 O 0 0 0 0 0 0 1.5046 -12.5405 -1.5448 C 0 0 0 0 0 0 1.1281 -13.8540 -1.6151 C 0 0 0 0 0 0 2.3183 -14.6118 -1.8011 C 0 0 0 0 0 0 3.3397 -13.7054 -1.8310 C 0 0 0 0 0 0 2.8629 -12.4389 -1.6759 O 0 0 0 0 0 0 -1.0492 0.3387 0.8948 C 0 0 0 0 0 0 3.7691 2.7286 0.0340 H 0 0 0 0 0 0 3.9308 2.2340 -1.6559 H 0 0 0 0 0 0 2.5775 3.2512 -1.1634 H 0 0 0 0 0 0 0.7015 2.2978 0.2016 H 0 0 0 0 0 0 3.9082 -0.2073 -1.2264 H 0 0 0 0 0 0 -1.8954 -2.1816 -0.2176 H 0 0 0 0 0 0 -0.8334 -1.9236 -1.5982 H 0 0 0 0 0 0 0.7932 -4.1607 -0.2708 H 0 0 0 0 0 0 2.4283 -5.8090 -0.5126 H 0 0 0 0 0 0 3.0166 -8.1745 -0.7887 H 0 0 0 0 0 0 -1.1491 -9.1020 -1.5425 H 0 0 0 0 0 0 -1.7284 -6.7722 -1.2547 H 0 0 0 0 0 0 2.4044 -10.3417 -1.4139 H 0 0 0 0 0 0 0.1113 -14.2127 -1.5400 H 0 0 0 0 0 0 2.4138 -15.6836 -1.9005 H 0 0 0 0 0 0 4.4112 -13.7873 -1.9488 H 0 0 0 0 0 0 -1.8185 0.3196 0.1228 H 0 0 0 0 0 0 -1.2540 -0.4592 1.6093 H 0 0 0 0 0 0 -1.1253 1.2865 1.4282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00883459 > 18.2816 > 0.00010315 > 1 > ZINC00883459-721 $$$$ ZINC00884421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.5840 -9.4214 6.5440 C 0 0 0 0 0 0 4.4742 -8.4167 6.7756 C 0 0 0 0 0 0 4.0829 -8.0840 8.0906 C 0 0 0 0 0 0 3.0514 -7.1492 8.3102 C 0 0 0 0 0 0 2.4134 -6.5465 7.2083 C 0 0 0 0 0 0 2.8034 -6.8724 5.8965 C 0 0 0 0 0 0 3.8330 -7.8073 5.6761 C 0 0 0 0 0 0 2.0923 -6.2046 4.8067 C 0 0 0 0 0 0 1.0907 -5.3244 5.0293 C 0 0 0 0 0 0 0.7013 -4.9768 6.4081 C 0 0 0 0 0 0 -0.1765 -4.1682 6.6992 O 0 0 0 0 0 0 1.3737 -5.6035 7.3929 N 0 0 0 0 0 0 1.1053 -5.3671 8.3334 H 0 0 0 0 0 0 0.3843 -4.6271 3.8700 C 0 0 0 0 0 0 -0.9798 -5.1440 3.6396 N 0 0 0 0 0 0 -2.0300 -4.1382 3.9463 C 0 0 0 0 0 0 -3.3742 -4.2827 3.2894 C 0 0 0 0 0 0 -4.5745 -4.5505 3.8979 C 0 0 0 0 0 0 -5.6645 -4.6167 2.9818 C 0 0 0 0 0 0 -5.2814 -4.3911 1.6862 C 0 0 0 0 0 0 -3.5719 -4.0816 1.5662 S 0 0 0 0 0 0 -1.1984 -6.3503 3.0228 C 0 0 0 0 0 0 -0.1603 -7.1050 1.9445 S 0 0 0 0 0 0 -2.2964 -6.9459 3.5443 N 0 0 0 0 0 0 -2.8467 -8.2433 3.1776 C 0 0 0 0 0 0 -4.3608 -8.2008 3.3991 C 0 0 1 0 0 0 -4.8185 -7.4736 2.7248 H 0 0 0 0 0 0 -5.0631 -9.5486 3.2607 C 0 0 0 0 0 0 -6.2730 -9.4194 4.1778 C 0 0 0 0 0 0 -6.0240 -8.1250 4.9572 C 0 0 0 0 0 0 -4.6526 -7.8315 4.7380 O 0 0 0 0 0 0 6.5462 -8.9122 6.4853 H 0 0 0 0 0 0 5.6284 -10.1487 7.3552 H 0 0 0 0 0 0 5.4267 -9.9670 5.6130 H 0 0 0 0 0 0 4.5723 -8.5448 8.9366 H 0 0 0 0 0 0 2.7593 -6.9032 9.3204 H 0 0 0 0 0 0 4.1273 -8.0558 4.6664 H 0 0 0 0 0 0 2.3878 -6.4464 3.7964 H 0 0 0 0 0 0 0.3639 -3.5607 4.0968 H 0 0 0 0 0 0 0.9861 -4.7063 2.9644 H 0 0 0 0 0 0 -2.1654 -4.1274 5.0281 H 0 0 0 0 0 0 -1.6534 -3.1467 3.6936 H 0 0 0 0 0 0 -4.7073 -4.7057 4.9594 H 0 0 0 0 0 0 -6.6753 -4.8227 3.3034 H 0 0 0 0 0 0 -5.8929 -4.3761 0.7953 H 0 0 0 0 0 0 -2.8440 -6.4053 4.1987 H 0 0 0 0 0 0 -2.6441 -8.4914 2.1351 H 0 0 0 0 0 0 -2.3823 -9.0110 3.7971 H 0 0 0 0 0 0 -5.3323 -9.7717 2.2278 H 0 0 0 0 0 0 -4.4175 -10.3510 3.6202 H 0 0 0 0 0 0 -7.2069 -9.3625 3.6176 H 0 0 0 0 0 0 -6.3369 -10.2767 4.8489 H 0 0 0 0 0 0 -6.6326 -7.3120 4.5579 H 0 0 0 0 0 0 -6.2445 -8.2239 6.0205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00884421 > 26_R_31_25_28_27 > 7.33438 > 6.01296e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC00884421-722 $$$$ ZINC00884421 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9913 -9.0557 6.2664 C 0 0 0 0 0 0 4.6736 -8.3682 6.5578 C 0 0 0 0 0 0 4.0584 -8.5201 7.8158 C 0 0 0 0 0 0 2.8330 -7.8796 8.0804 C 0 0 0 0 0 0 2.2008 -7.0804 7.1085 C 0 0 0 0 0 0 2.8337 -6.9308 5.8480 C 0 0 0 0 0 0 4.0599 -7.5700 5.5725 C 0 0 0 0 0 0 2.2123 -6.1322 4.8703 C 0 0 0 0 0 0 0.9832 -5.5140 5.1726 C 0 0 0 0 0 0 0.4365 -5.7264 6.4548 C 0 0 0 0 0 0 -0.7498 -5.1475 6.7727 O 0 0 0 0 0 0 1.0265 -6.4823 7.3933 N 0 0 0 0 0 0 -1.1096 -4.7316 6.0097 H 0 0 0 0 0 0 0.2932 -4.6369 4.1274 C 0 0 0 0 0 0 -1.0388 -5.0918 3.6822 N 0 0 0 0 0 0 -1.9939 -3.9691 3.5270 C 0 0 0 0 0 0 -3.2707 -4.2227 2.7789 C 0 0 0 0 0 0 -4.5293 -4.3891 3.3009 C 0 0 0 0 0 0 -5.5220 -4.6204 2.3049 C 0 0 0 0 0 0 -5.0083 -4.6189 1.0351 C 0 0 0 0 0 0 -3.2918 -4.3269 1.0363 S 0 0 0 0 0 0 -1.2675 -6.3684 3.2392 C 0 0 0 0 0 0 -0.2016 -7.2739 2.3192 S 0 0 0 0 0 0 -2.4119 -6.8473 3.7807 N 0 0 0 0 0 0 -2.9729 -8.1777 3.5966 C 0 0 0 0 0 0 -4.4970 -8.0656 3.6949 C 0 0 1 0 0 0 -4.8824 -7.4988 2.8453 H 0 0 0 0 0 0 -5.2258 -9.4040 3.7742 C 0 0 0 0 0 0 -6.4855 -9.0183 4.5179 C 0 0 0 0 0 0 -5.9518 -8.0075 5.5281 C 0 0 0 0 0 0 -4.8605 -7.3582 4.8811 O 0 0 0 0 0 0 6.8228 -8.3911 6.5019 H 0 0 0 0 0 0 6.0984 -9.9639 6.8603 H 0 0 0 0 0 0 6.0604 -9.3341 5.2143 H 0 0 0 0 0 0 4.5203 -9.1272 8.5812 H 0 0 0 0 0 0 2.3561 -7.9942 9.0410 H 0 0 0 0 0 0 4.5268 -7.4500 4.6059 H 0 0 0 0 0 0 2.6632 -6.0080 3.8971 H 0 0 0 0 0 0 0.2288 -3.6294 4.5411 H 0 0 0 0 0 0 0.9349 -4.5513 3.2490 H 0 0 0 0 0 0 -2.2372 -3.5916 4.5204 H 0 0 0 0 0 0 -1.4708 -3.1539 3.0246 H 0 0 0 0 0 0 -4.7740 -4.3640 4.3536 H 0 0 0 0 0 0 -6.5618 -4.7781 2.5540 H 0 0 0 0 0 0 -5.5276 -4.7651 0.0985 H 0 0 0 0 0 0 -2.9867 -6.2131 4.3156 H 0 0 0 0 0 0 -2.7027 -8.6106 2.6328 H 0 0 0 0 0 0 -2.5790 -8.8319 4.3751 H 0 0 0 0 0 0 -5.4196 -9.8411 2.7942 H 0 0 0 0 0 0 -4.6519 -10.1219 4.3624 H 0 0 0 0 0 0 -7.1901 -8.5348 3.8398 H 0 0 0 0 0 0 -6.9868 -9.8652 4.9873 H 0 0 0 0 0 0 -6.7114 -7.2928 5.8463 H 0 0 0 0 0 0 -5.5750 -8.5182 6.4154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00884421 > 26_R_31_25_28_27 > -31.1756 > 9.28465e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC00884421-723 $$$$ ZINC00886110 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9029 8.9596 0.4726 C 0 0 0 0 0 0 4.1107 8.4705 -0.0910 O 0 0 0 0 0 0 4.4210 7.1362 0.0667 C 0 0 0 0 0 0 3.5934 6.2160 0.7561 C 0 0 0 0 0 0 3.9700 4.8662 0.8737 C 0 0 0 0 0 0 5.1743 4.4103 0.2976 C 0 0 0 0 0 0 6.0091 5.3270 -0.3716 C 0 0 0 0 0 0 5.6388 6.6896 -0.4972 C 0 0 0 0 0 0 6.4055 7.6309 -1.1525 O 0 0 0 0 0 0 7.6505 7.2320 -1.7057 C 0 0 0 0 0 0 5.5895 2.9988 0.3989 C 0 0 0 0 0 0 4.8587 1.9760 0.1105 N 0 0 0 0 0 0 3.6288 2.1580 -0.4378 N 0 0 0 0 0 0 2.7521 1.1733 -0.6874 C 0 0 0 0 0 0 2.9440 -0.0016 -0.3775 O 0 0 0 0 0 0 1.4734 1.5934 -1.3022 C 0 0 0 0 0 0 0.3123 0.8797 -1.2585 C 0 0 0 0 0 0 -0.6145 1.7010 -1.9714 C 0 0 0 0 0 0 -0.0388 2.8215 -2.4155 N 0 0 0 0 0 0 1.2442 2.7487 -2.0095 N 0 0 0 0 0 0 1.9258 3.4494 -2.2639 H 0 0 0 0 0 0 -2.0387 1.4432 -2.2419 C 0 0 0 0 0 0 -2.6439 0.2488 -1.7878 C 0 0 0 0 0 0 -4.0065 -0.0082 -2.0398 C 0 0 0 0 0 0 -4.7811 0.9273 -2.7499 C 0 0 0 0 0 0 -4.1918 2.1197 -3.2079 C 0 0 0 0 0 0 -2.8293 2.3753 -2.9552 C 0 0 0 0 0 0 -6.4487 0.6129 -3.0576 Cl 0 0 0 0 0 0 2.0318 8.4643 0.0418 H 0 0 0 0 0 0 2.8907 8.8390 1.5566 H 0 0 0 0 0 0 2.8138 10.0248 0.2596 H 0 0 0 0 0 0 2.6646 6.5241 1.2111 H 0 0 0 0 0 0 3.3342 4.1848 1.4226 H 0 0 0 0 0 0 6.9318 4.9618 -0.7962 H 0 0 0 0 0 0 8.1297 8.0949 -2.1681 H 0 0 0 0 0 0 8.3261 6.8534 -0.9375 H 0 0 0 0 0 0 7.5191 6.4751 -2.4800 H 0 0 0 0 0 0 6.6089 2.8098 0.7381 H 0 0 0 0 0 0 3.3771 3.1129 -0.6324 H 0 0 0 0 0 0 0.1620 -0.0785 -0.7843 H 0 0 0 0 0 0 -2.0663 -0.4820 -1.2424 H 0 0 0 0 0 0 -4.4591 -0.9240 -1.6891 H 0 0 0 0 0 0 -4.7849 2.8385 -3.7537 H 0 0 0 0 0 0 -2.3900 3.2951 -3.3136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00886110 > 34.988 > 5.88131e-05 > 1 > ZINC00886110-724 $$$$ ZINC00886110 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0443 9.0390 0.4364 C 0 0 0 0 0 0 4.2437 8.5262 -0.1231 O 0 0 0 0 0 0 4.5162 7.1817 0.0205 C 0 0 0 0 0 0 3.6649 6.2788 0.7037 C 0 0 0 0 0 0 4.0045 4.9185 0.8113 C 0 0 0 0 0 0 5.1946 4.4319 0.2297 C 0 0 0 0 0 0 6.0511 5.3320 -0.4358 C 0 0 0 0 0 0 5.7189 6.7054 -0.5508 C 0 0 0 0 0 0 6.5116 7.6304 -1.1989 O 0 0 0 0 0 0 7.7177 7.1893 -1.8035 C 0 0 0 0 0 0 5.5884 3.0123 0.3294 C 0 0 0 0 0 0 4.8284 1.9905 0.1256 N 0 0 0 0 0 0 3.5607 2.1702 -0.3300 N 0 0 0 0 0 0 2.6549 1.2047 -0.5210 C 0 0 0 0 0 0 2.8507 0.0034 -0.3285 O 0 0 0 0 0 0 1.3340 1.7334 -1.0070 C 0 0 0 0 0 0 0.2605 0.8492 -1.3220 C 0 0 0 0 0 0 -0.7517 1.6741 -1.7264 C 0 0 0 0 0 0 -0.2667 2.9608 -1.6299 N 0 0 0 0 0 0 1.0076 3.0128 -1.1904 N 0 0 0 0 0 0 -0.7930 3.7968 -1.8455 H 0 0 0 0 0 0 -2.1119 1.3786 -2.1737 C 0 0 0 0 0 0 -2.6927 0.1239 -1.8827 C 0 0 0 0 0 0 -4.0031 -0.1801 -2.3019 C 0 0 0 0 0 0 -4.7497 0.7702 -3.0216 C 0 0 0 0 0 0 -4.1833 2.0225 -3.3215 C 0 0 0 0 0 0 -2.8728 2.3245 -2.9002 C 0 0 0 0 0 0 -6.3533 0.4016 -3.5362 Cl 0 0 0 0 0 0 2.1649 8.5671 -0.0038 H 0 0 0 0 0 0 3.0224 8.9102 1.5194 H 0 0 0 0 0 0 2.9814 10.1076 0.2312 H 0 0 0 0 0 0 2.7437 6.6058 1.1601 H 0 0 0 0 0 0 3.3478 4.2533 1.3546 H 0 0 0 0 0 0 6.9627 4.9449 -0.8643 H 0 0 0 0 0 0 8.2128 8.0377 -2.2757 H 0 0 0 0 0 0 8.4062 6.7761 -1.0652 H 0 0 0 0 0 0 7.5270 6.4464 -2.5791 H 0 0 0 0 0 0 6.6286 2.8143 0.5910 H 0 0 0 0 0 0 3.2628 3.1138 -0.5405 H 0 0 0 0 0 0 0.2610 -0.2292 -1.2594 H 0 0 0 0 0 0 -2.1324 -0.6146 -1.3280 H 0 0 0 0 0 0 -4.4363 -1.1425 -2.0714 H 0 0 0 0 0 0 -4.7559 2.7495 -3.8787 H 0 0 0 0 0 0 -2.4562 3.2872 -3.1539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 40 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00886110 > 42.8741 > 0.000155956 > 1 > ZINC00886110-725 $$$$ ZINC00886113 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7433 -0.4551 0.0092 C 0 0 0 0 0 0 3.4221 -0.9584 -0.1176 O 0 0 0 0 0 0 2.3696 -0.0689 -0.0577 C 0 0 0 0 0 0 2.5324 1.3259 0.1277 C 0 0 0 0 0 0 1.4133 2.1762 0.1794 C 0 0 0 0 0 0 0.1103 1.6505 0.0473 C 0 0 0 0 0 0 -0.0534 0.2618 -0.1379 C 0 0 0 0 0 0 1.0678 -0.6043 -0.1917 C 0 0 0 0 0 0 0.9702 -1.9692 -0.3702 O 0 0 0 0 0 0 -0.3168 -2.5482 -0.5196 C 0 0 0 0 0 0 -1.0792 2.5161 0.0982 C 0 0 0 0 0 0 -0.9920 3.7873 0.2673 N 0 0 0 0 0 0 -2.1454 4.4988 0.3008 N 0 0 0 0 0 0 -2.1984 5.8363 0.4102 C 0 0 0 0 0 0 -1.2007 6.5565 0.4100 O 0 0 0 0 0 0 -3.5534 6.4281 0.4591 C 0 0 0 0 0 0 -3.8608 7.7107 0.1130 C 0 0 0 0 0 0 -5.2717 7.7878 0.3260 C 0 0 0 0 0 0 -5.7648 6.6320 0.7794 N 0 0 0 0 0 0 -4.7062 5.8027 0.8666 N 0 0 0 0 0 0 -4.7869 4.8705 1.2462 H 0 0 0 0 0 0 -6.1634 8.9396 0.1112 C 0 0 0 0 0 0 -5.6373 10.1714 -0.3414 C 0 0 0 0 0 0 -6.4812 11.2804 -0.5517 C 0 0 0 0 0 0 -7.8632 11.1706 -0.3115 C 0 0 0 0 0 0 -8.4001 9.9510 0.1393 C 0 0 0 0 0 0 -7.5551 8.8431 0.3491 C 0 0 0 0 0 0 -8.8958 12.5276 -0.5693 Cl 0 0 0 0 0 0 5.4501 -1.2818 -0.0613 H 0 0 0 0 0 0 4.9803 0.2493 -0.7891 H 0 0 0 0 0 0 4.8958 0.0264 0.9760 H 0 0 0 0 0 0 3.5087 1.7725 0.2334 H 0 0 0 0 0 0 1.5657 3.2374 0.3214 H 0 0 0 0 0 0 -1.0540 -0.1281 -0.2381 H 0 0 0 0 0 0 -0.9321 -2.3869 0.3664 H 0 0 0 0 0 0 -0.8317 -2.1553 -1.3973 H 0 0 0 0 0 0 -0.2114 -3.6245 -0.6550 H 0 0 0 0 0 0 -2.0560 2.0427 -0.0144 H 0 0 0 0 0 0 -2.9965 3.9729 0.1975 H 0 0 0 0 0 0 -3.1741 8.4658 -0.2389 H 0 0 0 0 0 0 -4.5797 10.2763 -0.5302 H 0 0 0 0 0 0 -6.0693 12.2172 -0.8971 H 0 0 0 0 0 0 -9.4606 9.8653 0.3245 H 0 0 0 0 0 0 -7.9815 7.9128 0.6958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00886113 > 30.7614 > 0.000126148 > 1 > ZINC00886113-726 $$$$ ZINC00886677 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3605 2.6243 -0.8159 C 0 0 0 0 0 0 -0.8646 2.3655 -1.0559 C 0 0 0 0 0 0 -0.1125 2.2177 0.1848 N 0 0 0 0 0 0 0.3755 1.0956 0.7626 C 0 0 0 0 0 0 1.0624 1.3447 1.8816 N 0 0 0 0 0 0 1.0248 2.7070 2.0556 N 0 0 0 0 0 0 0.3270 3.1788 1.0230 C 0 0 0 0 0 0 0.0010 4.8911 0.7407 S 0 0 0 0 0 0 0.8541 5.5962 2.1965 C 0 0 0 0 0 0 0.7820 7.1196 2.3092 C 0 0 0 0 0 0 1.4033 7.6781 3.2090 O 0 0 0 0 0 0 0.0341 7.7561 1.3904 N 0 0 0 0 0 0 -0.2287 9.1428 1.2232 C 0 0 0 0 0 0 -0.7918 9.5464 -0.0069 C 0 0 0 0 0 0 -1.0940 10.9013 -0.2452 C 0 0 0 0 0 0 -0.8422 11.8652 0.7480 C 0 0 0 0 0 0 -0.2905 11.4724 1.9810 C 0 0 0 0 0 0 0.0129 10.1181 2.2220 C 0 0 0 0 0 0 -1.2140 13.5233 0.4553 Cl 0 0 0 0 0 0 0.2177 -0.2594 0.2435 C 0 0 0 0 0 0 1.3608 -1.0337 -0.0461 C 0 0 0 0 0 0 1.2229 -2.3395 -0.5560 C 0 0 0 0 0 0 -0.0583 -2.8802 -0.7723 C 0 0 0 0 0 0 -1.2044 -2.1161 -0.4752 C 0 0 0 0 0 0 -1.0653 -0.8092 0.0330 C 0 0 0 0 0 0 -0.1778 -4.1446 -1.2659 O 0 0 0 0 0 0 -2.8259 1.8180 -0.2502 H 0 0 0 0 0 0 -2.5229 3.5509 -0.2647 H 0 0 0 0 0 0 -2.8932 2.7112 -1.7634 H 0 0 0 0 0 0 -0.4293 3.1866 -1.6268 H 0 0 0 0 0 0 -0.7296 1.4719 -1.6657 H 0 0 0 0 0 0 0.4281 5.1697 3.1053 H 0 0 0 0 0 0 1.9055 5.3069 2.1713 H 0 0 0 0 0 0 -0.3578 7.1365 0.6960 H 0 0 0 0 0 0 -0.9924 8.8222 -0.7829 H 0 0 0 0 0 0 -1.5199 11.2043 -1.1903 H 0 0 0 0 0 0 -0.1012 12.2111 2.7458 H 0 0 0 0 0 0 0.4245 9.8548 3.1846 H 0 0 0 0 0 0 2.3460 -0.6242 0.1263 H 0 0 0 0 0 0 2.1014 -2.9286 -0.7773 H 0 0 0 0 0 0 -2.1932 -2.5223 -0.6290 H 0 0 0 0 0 0 -1.9458 -0.2331 0.2722 H 0 0 0 0 0 0 -1.0689 -4.4487 -1.3395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00886677 > -0.647213 > 0.00013355 > 1 > ZINC00886677-727 $$$$ ZINC00886679 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.8956 2.8653 1.2368 C 0 0 0 0 0 0 -5.9310 1.3519 1.5024 C 0 0 0 0 0 0 -6.0861 0.5696 0.2814 N 0 0 0 0 0 0 -7.1791 -0.0719 -0.1929 C 0 0 0 0 0 0 -6.9399 -0.7352 -1.3281 N 0 0 0 0 0 0 -5.6156 -0.5183 -1.6235 N 0 0 0 0 0 0 -5.1533 0.2524 -0.6397 C 0 0 0 0 0 0 -3.4816 0.8041 -0.5110 S 0 0 0 0 0 0 -2.8926 0.3314 -2.1755 C 0 0 0 0 0 0 -1.4485 0.7310 -2.4791 C 0 0 0 0 0 0 -1.0632 0.7230 -3.6452 O 0 0 0 0 0 0 -0.6887 1.0730 -1.4236 N 0 0 0 0 0 0 0.6706 1.4846 -1.3658 C 0 0 0 0 0 0 1.5935 1.3123 -2.4256 C 0 0 0 0 0 0 2.9289 1.7340 -2.2793 C 0 0 0 0 0 0 3.3582 2.3255 -1.0769 C 0 0 0 0 0 0 2.4499 2.4955 -0.0134 C 0 0 0 0 0 0 1.1133 2.0708 -0.1601 C 0 0 0 0 0 0 2.9098 3.1261 1.2851 C 0 0 0 0 0 0 -8.4919 -0.0889 0.4449 C 0 0 0 0 0 0 -9.0783 -1.3209 0.8033 C 0 0 0 0 0 0 -10.3407 -1.3511 1.4275 C 0 0 0 0 0 0 -11.0262 -0.1503 1.6901 C 0 0 0 0 0 0 -10.4508 1.0832 1.3251 C 0 0 0 0 0 0 -9.1870 1.1124 0.7025 C 0 0 0 0 0 0 -12.2466 -0.1933 2.2944 O 0 0 0 0 0 0 -5.0505 3.1409 0.6053 H 0 0 0 0 0 0 -6.8029 3.2120 0.7435 H 0 0 0 0 0 0 -5.7974 3.4182 2.1715 H 0 0 0 0 0 0 -6.7414 1.1084 2.1898 H 0 0 0 0 0 0 -5.0120 1.0372 1.9985 H 0 0 0 0 0 0 -3.5385 0.7897 -2.9256 H 0 0 0 0 0 0 -2.9786 -0.7487 -2.2981 H 0 0 0 0 0 0 -1.1942 1.0806 -0.5502 H 0 0 0 0 0 0 1.3052 0.8529 -3.3589 H 0 0 0 0 0 0 3.6251 1.5994 -3.0941 H 0 0 0 0 0 0 4.3860 2.6439 -0.9760 H 0 0 0 0 0 0 0.4248 2.2024 0.6619 H 0 0 0 0 0 0 3.2323 2.3544 1.9844 H 0 0 0 0 0 0 3.7453 3.8057 1.1146 H 0 0 0 0 0 0 2.1037 3.6959 1.7481 H 0 0 0 0 0 0 -8.5577 -2.2451 0.5959 H 0 0 0 0 0 0 -10.7855 -2.2971 1.7011 H 0 0 0 0 0 0 -10.9699 2.0114 1.5136 H 0 0 0 0 0 0 -8.7567 2.0584 0.4123 H 0 0 0 0 0 0 -12.6590 0.6506 2.3932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00886679 > 3.09029 > 8.13117e-05 > 1 > ZINC00886679-728 $$$$ ZINC00886683 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0487 -2.5815 0.9035 C 0 0 0 0 0 0 -0.5930 -2.1210 0.7271 C 0 0 0 0 0 0 -0.2658 -1.8059 -0.6588 N 0 0 0 0 0 0 -0.1112 -0.5989 -1.2504 C 0 0 0 0 0 0 0.2395 -0.6920 -2.5366 N 0 0 0 0 0 0 0.3185 -2.0359 -2.8127 N 0 0 0 0 0 0 0.0190 -2.6523 -1.6696 C 0 0 0 0 0 0 0.0027 -4.4039 -1.4560 S 0 0 0 0 0 0 0.3415 -4.9151 -3.1783 C 0 0 0 0 0 0 0.3680 -6.4268 -3.4096 C 0 0 0 0 0 0 0.5118 -6.8477 -4.5545 O 0 0 0 0 0 0 0.2302 -7.2027 -2.3222 N 0 0 0 0 0 0 0.2071 -8.6146 -2.1767 C 0 0 0 0 0 0 0.3810 -9.5297 -3.2429 C 0 0 0 0 0 0 0.3439 -10.9148 -2.9999 C 0 0 0 0 0 0 0.1346 -11.3948 -1.6952 C 0 0 0 0 0 0 -0.0374 -10.4902 -0.6308 C 0 0 0 0 0 0 -0.0021 -9.0922 -0.8624 C 0 0 0 0 0 0 -0.1619 -8.1441 0.1301 O 0 0 0 0 0 0 -0.3717 -8.5930 1.4607 C 0 0 0 0 0 0 -0.2731 0.6927 -0.5900 C 0 0 0 0 0 0 0.7992 1.6092 -0.5759 C 0 0 0 0 0 0 0.6593 2.8555 0.0655 C 0 0 0 0 0 0 -0.5556 3.1946 0.6898 C 0 0 0 0 0 0 -1.6343 2.2880 0.6704 C 0 0 0 0 0 0 -1.4925 1.0407 0.0302 C 0 0 0 0 0 0 -0.6782 4.4033 1.3068 O 0 0 0 0 0 0 -2.7572 -1.8257 0.5665 H 0 0 0 0 0 0 -2.2493 -3.4954 0.3434 H 0 0 0 0 0 0 -2.2626 -2.7892 1.9523 H 0 0 0 0 0 0 0.0896 -2.8979 1.0737 H 0 0 0 0 0 0 -0.3952 -1.2482 1.3497 H 0 0 0 0 0 0 -0.4165 -4.4859 -3.8346 H 0 0 0 0 0 0 1.3029 -4.5073 -3.4922 H 0 0 0 0 0 0 0.1092 -6.6977 -1.4543 H 0 0 0 0 0 0 0.5455 -9.1976 -4.2562 H 0 0 0 0 0 0 0.4771 -11.6073 -3.8186 H 0 0 0 0 0 0 0.1065 -12.4590 -1.5105 H 0 0 0 0 0 0 -0.1949 -10.8970 0.3558 H 0 0 0 0 0 0 -0.4772 -7.7304 2.1185 H 0 0 0 0 0 0 -1.2853 -9.1833 1.5431 H 0 0 0 0 0 0 0.4736 -9.1806 1.8215 H 0 0 0 0 0 0 1.7308 1.3547 -1.0612 H 0 0 0 0 0 0 1.4838 3.5539 0.0745 H 0 0 0 0 0 0 -2.5745 2.5390 1.1388 H 0 0 0 0 0 0 -2.3257 0.3553 0.0059 H 0 0 0 0 0 0 -1.5374 4.5708 1.6612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00886683 > -2.16505 > 9.04119e-05 > 1 > ZINC00886683-729 $$$$ ZINC00886685 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4408 2.2373 2.5222 C 0 0 0 0 0 0 -0.7596 2.0437 1.5821 C 0 0 0 0 0 0 -0.4071 2.2126 0.1770 N 0 0 0 0 0 0 -0.2396 1.2744 -0.7837 C 0 0 0 0 0 0 0.0351 1.8009 -1.9809 N 0 0 0 0 0 0 0.0535 3.1631 -1.8024 N 0 0 0 0 0 0 -0.2200 3.3565 -0.5127 C 0 0 0 0 0 0 -0.3549 4.9443 0.2468 S 0 0 0 0 0 0 0.3128 5.9708 -1.1102 C 0 0 0 0 0 0 0.4203 7.4612 -0.7878 C 0 0 0 0 0 0 1.1147 8.1770 -1.5041 O 0 0 0 0 0 0 -0.2656 7.8931 0.2854 N 0 0 0 0 0 0 -0.3694 9.1979 0.8385 C 0 0 0 0 0 0 -0.8701 9.3016 2.1545 C 0 0 0 0 0 0 -1.0158 10.5616 2.7668 C 0 0 0 0 0 0 -0.6688 11.7306 2.0656 C 0 0 0 0 0 0 -0.1793 11.6393 0.7502 C 0 0 0 0 0 0 -0.0324 10.3806 0.1351 C 0 0 0 0 0 0 -0.8675 13.4310 2.8941 Br 0 0 0 0 0 0 -0.3622 -0.1668 -0.5879 C 0 0 0 0 0 0 -1.2974 -0.8980 -1.3501 C 0 0 0 0 0 0 -1.4323 -2.2878 -1.1647 C 0 0 0 0 0 0 -0.6281 -2.9547 -0.2217 C 0 0 0 0 0 0 0.3154 -2.2320 0.5355 C 0 0 0 0 0 0 0.4481 -0.8414 0.3508 C 0 0 0 0 0 0 -0.7686 -4.2993 -0.0521 O 0 0 0 0 0 0 1.2445 1.5351 2.3037 H 0 0 0 0 0 0 0.8518 3.2442 2.4442 H 0 0 0 0 0 0 0.1451 2.0858 3.5607 H 0 0 0 0 0 0 -1.5467 2.7575 1.8279 H 0 0 0 0 0 0 -1.1957 1.0549 1.7261 H 0 0 0 0 0 0 1.3055 5.6063 -1.3780 H 0 0 0 0 0 0 -0.3166 5.8593 -1.9937 H 0 0 0 0 0 0 -0.7246 7.1505 0.7928 H 0 0 0 0 0 0 -1.1419 8.4160 2.7100 H 0 0 0 0 0 0 -1.3943 10.6354 3.7755 H 0 0 0 0 0 0 0.0821 12.5375 0.2104 H 0 0 0 0 0 0 0.3351 10.3513 -0.8796 H 0 0 0 0 0 0 -1.9108 -0.3901 -2.0807 H 0 0 0 0 0 0 -2.1506 -2.8437 -1.7502 H 0 0 0 0 0 0 0.9442 -2.7330 1.2567 H 0 0 0 0 0 0 1.1817 -0.2947 0.9230 H 0 0 0 0 0 0 -0.1618 -4.6769 0.5653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00886685 > -0.898771 > 0.000109292 > 1 > ZINC00886685-730 $$$$ ZINC00886696 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.8272 -1.9581 0.0454 C 0 0 0 0 0 0 -1.5017 -1.4964 0.6717 C 0 0 0 0 0 0 -0.4830 -1.1905 -0.3264 N 0 0 0 0 0 0 -0.0306 0.0123 -0.7502 C 0 0 0 0 0 0 0.9532 -0.0905 -1.6490 N 0 0 0 0 0 0 1.1618 -1.4362 -1.8326 N 0 0 0 0 0 0 0.2947 -2.0440 -1.0235 C 0 0 0 0 0 0 0.1591 -3.7942 -0.8433 S 0 0 0 0 0 0 1.3876 -4.3178 -2.0918 C 0 0 0 0 0 0 1.5290 -5.8318 -2.2565 C 0 0 0 0 0 0 2.2998 -6.2671 -3.1071 O 0 0 0 0 0 0 0.7809 -6.5957 -1.4437 N 0 0 0 0 0 0 0.6613 -8.0092 -1.3405 C 0 0 0 0 0 0 1.4796 -8.9292 -2.0420 C 0 0 0 0 0 0 1.2957 -10.3158 -1.8758 C 0 0 0 0 0 0 0.2987 -10.7989 -1.0083 C 0 0 0 0 0 0 -0.5146 -9.8916 -0.3041 C 0 0 0 0 0 0 -0.3347 -8.5045 -0.4670 C 0 0 0 0 0 0 -1.3490 -7.4160 0.4159 Cl 0 0 0 0 0 0 -0.5143 1.3091 -0.2861 C 0 0 0 0 0 0 0.3910 2.2287 0.2841 C 0 0 0 0 0 0 -0.0637 3.4802 0.7440 C 0 0 0 0 0 0 -1.4243 3.8213 0.6299 C 0 0 0 0 0 0 -2.3321 2.9116 0.0519 C 0 0 0 0 0 0 -1.8766 1.6593 -0.4061 C 0 0 0 0 0 0 -1.8513 5.0349 1.0786 O 0 0 0 0 0 0 -3.5695 -2.1575 0.8188 H 0 0 0 0 0 0 -3.2436 -1.2066 -0.6243 H 0 0 0 0 0 0 -2.7002 -2.8772 -0.5274 H 0 0 0 0 0 0 -1.1125 -2.2700 1.3350 H 0 0 0 0 0 0 -1.6654 -0.6192 1.2979 H 0 0 0 0 0 0 1.1169 -3.8958 -3.0604 H 0 0 0 0 0 0 2.3646 -3.9110 -1.8284 H 0 0 0 0 0 0 0.1801 -6.0695 -0.8223 H 0 0 0 0 0 0 2.2591 -8.6008 -2.7121 H 0 0 0 0 0 0 1.9247 -11.0084 -2.4168 H 0 0 0 0 0 0 0.1592 -11.8630 -0.8820 H 0 0 0 0 0 0 -1.2795 -10.2584 0.3644 H 0 0 0 0 0 0 1.4377 1.9726 0.3662 H 0 0 0 0 0 0 0.6334 4.1808 1.1809 H 0 0 0 0 0 0 -3.3774 3.1641 -0.0487 H 0 0 0 0 0 0 -2.5731 0.9717 -0.8604 H 0 0 0 0 0 0 -2.7686 5.2016 0.9281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00886696 > -2.21591 > 0.000105565 > 1 > ZINC00886696-731 $$$$ ZINC00886699 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3726 2.8755 -0.6494 C 0 0 0 0 0 0 -0.9013 2.6007 -0.9987 C 0 0 0 0 0 0 -0.0828 2.3377 0.1793 N 0 0 0 0 0 0 0.4070 1.1627 0.6381 C 0 0 0 0 0 0 1.1647 1.3070 1.7295 N 0 0 0 0 0 0 1.1745 2.6519 2.0107 N 0 0 0 0 0 0 0.4291 3.2189 1.0629 C 0 0 0 0 0 0 0.1387 4.9550 0.9331 S 0 0 0 0 0 0 0.7795 5.4769 2.5633 C 0 0 0 0 0 0 0.6238 6.9681 2.8616 C 0 0 0 0 0 0 0.7352 7.3571 4.0210 O 0 0 0 0 0 0 0.3663 7.7647 1.8092 N 0 0 0 0 0 0 0.1734 9.1716 1.7511 C 0 0 0 0 0 0 -0.3942 9.6960 0.5714 C 0 0 0 0 0 0 -0.6050 11.0811 0.4278 C 0 0 0 0 0 0 -0.2428 11.9729 1.4665 C 0 0 0 0 0 0 0.3327 11.4468 2.6386 C 0 0 0 0 0 0 0.5444 10.0627 2.7852 C 0 0 0 0 0 0 -0.4112 13.3392 1.4133 O 0 0 0 0 0 0 -0.9969 13.9026 0.2490 C 0 0 0 0 0 0 -1.0805 15.4182 0.4382 C 0 0 0 0 0 0 0.1819 -0.1431 0.0261 C 0 0 0 0 0 0 1.2844 -0.9188 -0.3899 C 0 0 0 0 0 0 1.0809 -2.1767 -0.9902 C 0 0 0 0 0 0 -0.2253 -2.6685 -1.1710 C 0 0 0 0 0 0 -1.3306 -1.9035 -0.7482 C 0 0 0 0 0 0 -1.1260 -0.6443 -0.1496 C 0 0 0 0 0 0 -0.4085 -3.8869 -1.7529 O 0 0 0 0 0 0 -2.8270 2.0388 -0.1200 H 0 0 0 0 0 0 -2.4758 3.7598 -0.0198 H 0 0 0 0 0 0 -2.9572 3.0493 -1.5533 H 0 0 0 0 0 0 -0.4769 3.4537 -1.5296 H 0 0 0 0 0 0 -0.8277 1.7548 -1.6827 H 0 0 0 0 0 0 0.2647 4.9164 3.3448 H 0 0 0 0 0 0 1.8381 5.2251 2.6354 H 0 0 0 0 0 0 0.2440 7.2593 0.9441 H 0 0 0 0 0 0 -0.6798 9.0389 -0.2367 H 0 0 0 0 0 0 -1.0463 11.4344 -0.4908 H 0 0 0 0 0 0 0.6182 12.1157 3.4371 H 0 0 0 0 0 0 0.9994 9.7133 3.6994 H 0 0 0 0 0 0 -0.3915 13.6756 -0.6299 H 0 0 0 0 0 0 -1.9975 13.4970 0.0914 H 0 0 0 0 0 0 -1.6891 15.6690 1.3072 H 0 0 0 0 0 0 -0.0896 15.8470 0.5887 H 0 0 0 0 0 0 -1.5255 15.8976 -0.4337 H 0 0 0 0 0 0 2.2889 -0.5472 -0.2452 H 0 0 0 0 0 0 1.9284 -2.7670 -1.3081 H 0 0 0 0 0 0 -2.3377 -2.2729 -0.8738 H 0 0 0 0 0 0 -1.9748 -0.0683 0.1852 H 0 0 0 0 0 0 -1.3105 -4.1635 -1.7954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00886699 > 0.224233 > 8.60948e-05 > 1 > ZINC00886699-732 $$$$ ZINC00886704 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4565 2.3026 2.4655 C 0 0 0 0 0 0 -0.7480 2.0897 1.5348 C 0 0 0 0 0 0 -0.4054 2.2469 0.1259 N 0 0 0 0 0 0 -0.2361 1.3003 -0.8261 C 0 0 0 0 0 0 0.0271 1.8165 -2.0304 N 0 0 0 0 0 0 0.0355 3.1807 -1.8659 N 0 0 0 0 0 0 -0.2318 3.3852 -0.5765 C 0 0 0 0 0 0 -0.3750 4.9789 0.1685 S 0 0 0 0 0 0 0.2785 5.9981 -1.2009 C 0 0 0 0 0 0 0.3814 7.4919 -0.8927 C 0 0 0 0 0 0 1.0613 8.2039 -1.6269 O 0 0 0 0 0 0 -0.2924 7.9275 0.1865 N 0 0 0 0 0 0 -0.4022 9.2346 0.7341 C 0 0 0 0 0 0 -0.9248 9.3422 2.0407 C 0 0 0 0 0 0 -1.0793 10.6022 2.6501 C 0 0 0 0 0 0 -0.7165 11.7730 1.9559 C 0 0 0 0 0 0 -0.2049 11.6750 0.6469 C 0 0 0 0 0 0 -0.0500 10.4154 0.0367 C 0 0 0 0 0 0 -0.8837 13.1299 2.6079 C 0 0 0 0 0 0 -0.3457 -0.1397 -0.6147 C 0 0 0 0 0 0 -1.2792 -0.8865 -1.3637 C 0 0 0 0 0 0 -1.4015 -2.2754 -1.1632 C 0 0 0 0 0 0 -0.5861 -2.9257 -0.2182 C 0 0 0 0 0 0 0.3558 -2.1875 0.5258 C 0 0 0 0 0 0 0.4759 -0.7978 0.3259 C 0 0 0 0 0 0 -0.7143 -4.2697 -0.0339 O 0 0 0 0 0 0 1.2647 1.6049 2.2493 H 0 0 0 0 0 0 0.8587 3.3121 2.3747 H 0 0 0 0 0 0 0.1683 2.1595 3.5074 H 0 0 0 0 0 0 -1.5392 2.7999 1.7781 H 0 0 0 0 0 0 -1.1754 1.0991 1.6917 H 0 0 0 0 0 0 1.2712 5.6364 -1.4722 H 0 0 0 0 0 0 -0.3562 5.8759 -2.0793 H 0 0 0 0 0 0 -0.7439 7.1877 0.7037 H 0 0 0 0 0 0 -1.2088 8.4577 2.5915 H 0 0 0 0 0 0 -1.4781 10.6649 3.6523 H 0 0 0 0 0 0 0.0702 12.5652 0.0999 H 0 0 0 0 0 0 0.3353 10.3840 -0.9711 H 0 0 0 0 0 0 -0.7893 13.0568 3.6917 H 0 0 0 0 0 0 -0.1256 13.8281 2.2515 H 0 0 0 0 0 0 -1.8661 13.5407 2.3745 H 0 0 0 0 0 0 -1.9012 -0.3911 -2.0956 H 0 0 0 0 0 0 -2.1186 -2.8431 -1.7386 H 0 0 0 0 0 0 0.9931 -2.6757 1.2483 H 0 0 0 0 0 0 1.2082 -0.2391 0.8879 H 0 0 0 0 0 0 -0.1008 -4.6354 0.5841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00886704 > 1.48425 > 9.65822e-05 > 1 > ZINC00886704-733 $$$$ ZINC00886706 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4768 -0.7798 -2.4209 C 0 0 0 0 0 0 -0.8746 -0.7125 -1.6920 C 0 0 0 0 0 0 -0.7425 -0.8576 -0.2469 N 0 0 0 0 0 0 -0.8272 0.0845 0.7208 C 0 0 0 0 0 0 -0.7024 -0.4224 1.9510 N 0 0 0 0 0 0 -0.5218 -1.7748 1.7888 N 0 0 0 0 0 0 -0.5598 -1.9833 0.4733 C 0 0 0 0 0 0 -0.4128 -3.5703 -0.2854 S 0 0 0 0 0 0 0.1545 -4.5301 1.1627 C 0 0 0 0 0 0 0.4727 -5.9960 0.8690 C 0 0 0 0 0 0 1.1474 -6.6323 1.6736 O 0 0 0 0 0 0 -0.0160 -6.4967 -0.2793 N 0 0 0 0 0 0 0.1020 -7.8034 -0.8284 C 0 0 0 0 0 0 -0.2026 -7.9558 -2.1973 C 0 0 0 0 0 0 -0.1244 -9.2198 -2.8121 C 0 0 0 0 0 0 0.2527 -10.3531 -2.0631 C 0 0 0 0 0 0 0.5486 -10.2118 -0.6888 C 0 0 0 0 0 0 0.4703 -8.9457 -0.0765 C 0 0 0 0 0 0 1.0026 -11.5813 0.2623 Cl 0 0 0 0 0 0 0.3341 -11.7109 -2.7358 C 0 0 0 0 0 0 -1.0563 1.5083 0.4959 C 0 0 0 0 0 0 -2.1713 2.1383 1.0875 C 0 0 0 0 0 0 -2.4091 3.5097 0.8713 C 0 0 0 0 0 0 -1.5295 4.2597 0.0685 C 0 0 0 0 0 0 -0.4079 3.6391 -0.5168 C 0 0 0 0 0 0 -0.1721 2.2666 -0.3015 C 0 0 0 0 0 0 -1.7708 5.5856 -0.1326 O 0 0 0 0 0 0 0.9661 -1.7423 -2.2684 H 0 0 0 0 0 0 0.3421 -0.6495 -3.4951 H 0 0 0 0 0 0 1.1612 -0.0042 -2.0791 H 0 0 0 0 0 0 -1.5369 -1.4979 -2.0579 H 0 0 0 0 0 0 -1.3759 0.2300 -1.9134 H 0 0 0 0 0 0 1.0499 -4.0610 1.5730 H 0 0 0 0 0 0 -0.6076 -4.4976 1.9420 H 0 0 0 0 0 0 -0.4862 -5.8089 -0.8497 H 0 0 0 0 0 0 -0.4939 -7.1022 -2.7923 H 0 0 0 0 0 0 -0.3562 -9.3139 -3.8630 H 0 0 0 0 0 0 0.6922 -8.8806 0.9777 H 0 0 0 0 0 0 -0.3559 -12.4098 -2.2621 H 0 0 0 0 0 0 0.0819 -11.6511 -3.7946 H 0 0 0 0 0 0 1.3433 -12.1151 -2.6507 H 0 0 0 0 0 0 -2.8442 1.5667 1.7110 H 0 0 0 0 0 0 -3.2650 3.9878 1.3258 H 0 0 0 0 0 0 0.2793 4.2051 -1.1283 H 0 0 0 0 0 0 0.6957 1.7989 -0.7404 H 0 0 0 0 0 0 -1.1098 6.0258 -0.6437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00886706 > 3.53242 > 8.45357e-05 > 1 > ZINC00886706-734 $$$$ ZINC00886824 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.8869 0.4791 -0.0681 C 0 0 0 0 0 0 -1.7136 -0.4866 -0.0513 C 0 0 0 0 0 0 -1.9649 -1.8724 0.0129 C 0 0 0 0 0 0 -0.8972 -2.7869 0.0236 C 0 0 0 0 0 0 0.4285 -2.3200 -0.0179 C 0 0 0 0 0 0 0.6994 -0.9372 -0.0761 C 0 0 0 0 0 0 -0.3794 -0.0137 -0.1168 C 0 0 0 0 0 0 -0.1667 1.3869 -0.1464 N 0 0 0 0 0 0 0.3737 2.0942 -1.1510 C 0 0 0 0 0 0 0.9034 1.5910 -2.1388 O 0 0 0 0 0 0 0.3357 3.6120 -1.0130 C 0 0 0 0 0 0 -1.0531 4.2255 -0.0032 S 0 0 0 0 0 0 -0.9524 5.9676 -0.3237 C 0 0 0 0 0 0 -2.1162 6.6162 -0.2115 N 0 0 0 0 0 0 -1.9388 7.9445 -0.4609 C 0 0 0 0 0 0 -0.6882 8.5354 -0.7872 C 0 0 0 0 0 0 -0.9390 9.9420 -0.9713 C 0 0 0 0 0 0 -0.1483 11.0672 -1.3007 C 0 0 0 0 0 0 -0.7204 12.3488 -1.4052 C 0 0 0 0 0 0 -2.0976 12.5285 -1.1815 C 0 0 0 0 0 0 -2.9084 11.4262 -0.8521 C 0 0 0 0 0 0 -2.3366 10.1428 -0.7472 C 0 0 0 0 0 0 -2.9267 8.9186 -0.4383 N 0 0 0 0 0 0 -3.9003 8.7518 -0.2323 H 0 0 0 0 0 0 0.0552 13.4113 -1.7213 F 0 0 0 0 0 0 0.4101 7.7712 -0.8636 N 0 0 0 0 0 0 0.2638 6.4562 -0.6209 N 0 0 0 0 0 0 2.1499 -0.4836 -0.0774 C 0 0 0 0 0 0 -2.8487 1.1067 -0.9592 H 0 0 0 0 0 0 -3.8398 -0.0503 -0.0740 H 0 0 0 0 0 0 -2.8649 1.1230 0.8111 H 0 0 0 0 0 0 -2.9787 -2.2433 0.0508 H 0 0 0 0 0 0 -1.0945 -3.8481 0.0689 H 0 0 0 0 0 0 1.2406 -3.0321 0.0008 H 0 0 0 0 0 0 -0.6676 1.9357 0.5358 H 0 0 0 0 0 0 1.2796 3.9466 -0.5821 H 0 0 0 0 0 0 0.2667 4.0464 -2.0112 H 0 0 0 0 0 0 0.9102 10.9416 -1.4748 H 0 0 0 0 0 0 -2.5270 13.5161 -1.2642 H 0 0 0 0 0 0 -3.9653 11.5723 -0.6818 H 0 0 0 0 0 0 2.2842 0.4121 0.5284 H 0 0 0 0 0 0 2.8041 -1.2555 0.3276 H 0 0 0 0 0 0 2.4750 -0.2669 -1.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 27 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 26 27 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00886824 > -9.41523 > 0.000109587 > 1 > ZINC00886824-735 $$$$ ZINC00886835 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.7386 3.1201 2.5550 C 0 0 0 0 0 0 -2.0071 2.8642 1.3653 O 0 0 0 0 0 0 -1.6475 3.9380 0.5740 C 0 0 0 0 0 0 -1.9766 5.2839 0.8734 C 0 0 0 0 0 0 -1.5757 6.3246 0.0149 C 0 0 0 0 0 0 -0.8445 6.0337 -1.1501 C 0 0 0 0 0 0 -0.5117 4.7020 -1.4583 C 0 0 0 0 0 0 -0.9094 3.6509 -0.5971 C 0 0 0 0 0 0 -0.6241 2.2787 -0.8241 N 0 0 0 0 0 0 0.0947 1.6723 -1.7829 C 0 0 0 0 0 0 0.6680 2.2543 -2.7001 O 0 0 0 0 0 0 0.1863 0.1498 -1.7100 C 0 0 0 0 0 0 -0.4012 -0.5780 -0.1424 S 0 0 0 0 0 0 0.0898 -2.2724 -0.3414 C 0 0 0 0 0 0 0.2035 -2.9487 0.8069 N 0 0 0 0 0 0 0.5714 -4.2374 0.5592 C 0 0 0 0 0 0 0.7944 -4.7682 -0.7399 C 0 0 0 0 0 0 1.1623 -6.1491 -0.5570 C 0 0 0 0 0 0 1.5068 -7.2177 -1.4168 C 0 0 0 0 0 0 1.8246 -8.4881 -0.9014 C 0 0 0 0 0 0 1.8035 -8.7132 0.4871 C 0 0 0 0 0 0 1.4642 -7.6677 1.3661 C 0 0 0 0 0 0 1.1458 -6.3954 0.8512 C 0 0 0 0 0 0 0.7846 -5.2230 1.5122 N 0 0 0 0 0 0 0.6901 -5.0949 2.5086 H 0 0 0 0 0 0 2.1513 -9.4963 -1.7425 F 0 0 0 0 0 0 0.6429 -3.9832 -1.8153 N 0 0 0 0 0 0 0.2790 -2.7063 -1.5995 N 0 0 0 0 0 0 -2.1746 3.7526 3.2419 H 0 0 0 0 0 0 -3.7006 3.5868 2.3391 H 0 0 0 0 0 0 -2.9374 2.1772 3.0644 H 0 0 0 0 0 0 -2.5375 5.5463 1.7567 H 0 0 0 0 0 0 -1.8305 7.3479 0.2500 H 0 0 0 0 0 0 -0.5371 6.8308 -1.8115 H 0 0 0 0 0 0 0.0474 4.5160 -2.3621 H 0 0 0 0 0 0 -1.0100 1.6587 -0.1240 H 0 0 0 0 0 0 -0.3844 -0.2681 -2.5397 H 0 0 0 0 0 0 1.2281 -0.1344 -1.8632 H 0 0 0 0 0 0 1.5264 -7.0567 -2.4846 H 0 0 0 0 0 0 2.0490 -9.6919 0.8726 H 0 0 0 0 0 0 1.4502 -7.8484 2.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 28 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 M END > ZINC00886835 > -9.97583 > 0.000162058 > 1 > ZINC00886835-736 $$$$ ZINC00886841 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9083 -6.7683 -0.3453 C 0 0 0 0 0 0 1.2381 -5.3874 -0.3324 O 0 0 0 0 0 0 0.2098 -4.4703 -0.3080 C 0 0 0 0 0 0 -1.1624 -4.8149 -0.2980 C 0 0 0 0 0 0 -2.1495 -3.8122 -0.2739 C 0 0 0 0 0 0 -1.7870 -2.4439 -0.2589 C 0 0 0 0 0 0 -0.4190 -2.0944 -0.2677 C 0 0 0 0 0 0 0.5685 -3.1086 -0.2930 C 0 0 0 0 0 0 -0.1417 -0.7012 -0.2523 N 0 0 0 0 0 0 1.0215 -0.0307 -0.2307 C 0 0 0 0 0 0 2.1316 -0.5557 -0.2220 O 0 0 0 0 0 0 0.9356 1.4937 -0.2149 C 0 0 0 0 0 0 -0.7593 2.1713 -0.2090 S 0 0 0 0 0 0 -0.4529 3.9115 -0.0185 C 0 0 0 0 0 0 0.8015 4.3314 -0.2330 N 0 0 0 0 0 0 0.8817 5.6812 -0.0604 C 0 0 0 0 0 0 -0.2186 6.5069 0.2947 C 0 0 0 0 0 0 0.2913 7.8520 0.3738 C 0 0 0 0 0 0 -0.2621 9.1186 0.6726 C 0 0 0 0 0 0 0.5357 10.2779 0.6630 C 0 0 0 0 0 0 1.9053 10.1909 0.3536 C 0 0 0 0 0 0 2.4825 8.9432 0.0523 C 0 0 0 0 0 0 1.6846 7.7819 0.0615 C 0 0 0 0 0 0 2.0247 6.4559 -0.1994 N 0 0 0 0 0 0 2.9377 6.1051 -0.4475 H 0 0 0 0 0 0 -0.0149 11.4795 0.9520 F 0 0 0 0 0 0 -1.4281 5.9614 0.4801 N 0 0 0 0 0 0 -1.5360 4.6304 0.3153 N 0 0 0 0 0 0 -2.6981 -1.4061 -0.2360 O 0 0 0 0 0 0 -4.0819 -1.7238 -0.2169 C 0 0 0 0 0 0 1.8258 -7.3564 -0.3627 H 0 0 0 0 0 0 0.3512 -7.0535 0.5481 H 0 0 0 0 0 0 0.3311 -7.0320 -1.2325 H 0 0 0 0 0 0 -1.4859 -5.8441 -0.3088 H 0 0 0 0 0 0 -3.1824 -4.1226 -0.2677 H 0 0 0 0 0 0 1.6206 -2.8708 -0.3022 H 0 0 0 0 0 0 -0.9691 -0.1181 -0.2502 H 0 0 0 0 0 0 1.4641 1.8508 0.6693 H 0 0 0 0 0 0 1.4710 1.8738 -1.0853 H 0 0 0 0 0 0 -1.3124 9.1974 0.9116 H 0 0 0 0 0 0 2.5089 11.0866 0.3490 H 0 0 0 0 0 0 3.5350 8.8846 -0.1844 H 0 0 0 0 0 0 -4.3765 -2.2771 -1.1097 H 0 0 0 0 0 0 -4.3469 -2.2997 0.6708 H 0 0 0 0 0 0 -4.6619 -0.8012 -0.1955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 28 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00886841 > -7.92223 > 0.000104468 > 1 > ZINC00886841-737 $$$$ ZINC00886845 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.4410 6.3028 0.6012 C 0 0 0 0 0 0 -1.5292 6.3310 1.8341 C 0 0 0 0 0 0 -1.8623 5.2250 2.8271 C 0 0 0 0 0 0 -2.6589 5.5487 3.9457 C 0 0 0 0 0 0 -3.0251 4.5590 4.8750 C 0 0 0 0 0 0 -2.6042 3.2306 4.6894 C 0 0 0 0 0 0 -1.8094 2.8858 3.5775 C 0 0 0 0 0 0 -1.4210 3.8856 2.6513 C 0 0 0 0 0 0 -0.6621 3.4982 1.5208 N 0 0 0 0 0 0 0.6480 3.7204 1.3372 C 0 0 0 0 0 0 1.3299 4.4306 2.0724 O 0 0 0 0 0 0 1.2884 3.0674 0.1179 C 0 0 0 0 0 0 0.4655 1.5287 -0.4105 S 0 0 0 0 0 0 1.6293 0.9233 -1.6049 C 0 0 0 0 0 0 1.6258 -0.4057 -1.7525 N 0 0 0 0 0 0 2.5376 -0.7752 -2.6960 C 0 0 0 0 0 0 3.3606 0.1366 -3.4109 C 0 0 0 0 0 0 4.1705 -0.6576 -4.2991 C 0 0 0 0 0 0 5.1715 -0.3824 -5.2595 C 0 0 0 0 0 0 5.7868 -1.4214 -5.9821 C 0 0 0 0 0 0 5.4111 -2.7582 -5.7566 C 0 0 0 0 0 0 4.4177 -3.0611 -4.8068 C 0 0 0 0 0 0 3.8009 -2.0215 -4.0827 C 0 0 0 0 0 0 2.8080 -2.0728 -3.1061 N 0 0 0 0 0 0 2.3547 -2.9000 -2.7480 H 0 0 0 0 0 0 6.7421 -1.1350 -6.8964 F 0 0 0 0 0 0 3.2629 1.4515 -3.1710 N 0 0 0 0 0 0 2.3696 1.8441 -2.2452 N 0 0 0 0 0 0 -1.3684 1.4425 3.4002 C 0 0 0 0 0 0 -2.3422 5.3634 0.0575 H 0 0 0 0 0 0 -3.4873 6.4162 0.8858 H 0 0 0 0 0 0 -2.1913 7.1122 -0.0849 H 0 0 0 0 0 0 -1.6242 7.2972 2.3305 H 0 0 0 0 0 0 -0.4845 6.2691 1.5342 H 0 0 0 0 0 0 -2.9998 6.5630 4.0933 H 0 0 0 0 0 0 -3.6342 4.8188 5.7285 H 0 0 0 0 0 0 -2.8960 2.4783 5.4076 H 0 0 0 0 0 0 -1.0765 2.8164 0.9037 H 0 0 0 0 0 0 2.3312 2.8492 0.3520 H 0 0 0 0 0 0 1.2871 3.7854 -0.7024 H 0 0 0 0 0 0 5.4683 0.6401 -5.4412 H 0 0 0 0 0 0 5.8895 -3.5484 -6.3165 H 0 0 0 0 0 0 4.1346 -4.0902 -4.6393 H 0 0 0 0 0 0 -0.2799 1.3799 3.3826 H 0 0 0 0 0 0 -1.7263 0.8122 4.2144 H 0 0 0 0 0 0 -1.7541 1.0364 2.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 28 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00886845 > -7.45029 > 0.000100244 > 1 > ZINC00886845-738 $$$$ ZINC00888688 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.4599 1.8356 -0.3553 C 0 0 0 0 0 0 1.1481 2.1983 0.3590 C 0 0 0 0 0 0 0.1294 1.0545 0.3409 C 0 0 0 0 0 0 0.5257 -0.1041 0.4365 O 0 0 0 0 0 0 -1.1565 1.4253 0.2223 N 0 0 0 0 0 0 -2.3235 0.6235 0.1733 C 0 0 0 0 0 0 -2.3395 -0.7078 0.2483 N 0 0 0 0 0 0 -3.6308 -1.2389 0.1739 C 0 0 0 0 0 0 -4.6101 -0.2745 0.0399 C 0 0 0 0 0 0 -3.9185 1.3323 0.0040 S 0 0 0 0 0 0 -6.0636 -0.4027 -0.0701 C 0 0 0 0 0 0 -6.9950 0.6019 -0.2077 C 0 0 0 0 0 0 -8.6297 0.0061 -0.3034 S 0 0 0 0 0 0 -7.9907 -1.6185 -0.1507 C 0 0 0 0 0 0 -6.6674 -1.6670 -0.0410 N 0 0 0 0 0 0 -8.7954 -2.7384 -0.1472 N 0 0 0 0 0 0 -10.2259 -2.9224 -0.2713 C 0 0 0 0 0 0 -10.6287 -4.3739 -0.1220 C 0 0 0 0 0 0 -11.2496 -5.0543 -1.1897 C 0 0 0 0 0 0 -11.6166 -6.4071 -1.0475 C 0 0 0 0 0 0 -11.3628 -7.0832 0.1619 C 0 0 0 0 0 0 -10.7410 -6.4067 1.2293 C 0 0 0 0 0 0 -10.3739 -5.0542 1.0872 C 0 0 0 0 0 0 -3.7913 -2.7272 0.2453 C 0 0 0 0 0 0 2.2796 1.5489 -1.3920 H 0 0 0 0 0 0 3.1514 2.6779 -0.3559 H 0 0 0 0 0 0 2.9586 0.9990 0.1365 H 0 0 0 0 0 0 0.7202 3.0864 -0.1069 H 0 0 0 0 0 0 1.3550 2.4535 1.3986 H 0 0 0 0 0 0 -1.3198 2.4148 0.1553 H 0 0 0 0 0 0 -6.8175 1.6638 -0.2591 H 0 0 0 0 0 0 -8.2844 -3.6060 -0.0776 H 0 0 0 0 0 0 -10.7340 -2.3329 0.4932 H 0 0 0 0 0 0 -10.5539 -2.5393 -1.2386 H 0 0 0 0 0 0 -11.4433 -4.5433 -2.1217 H 0 0 0 0 0 0 -12.0916 -6.9267 -1.8670 H 0 0 0 0 0 0 -11.6440 -8.1207 0.2703 H 0 0 0 0 0 0 -10.5450 -6.9249 2.1568 H 0 0 0 0 0 0 -9.8962 -4.5365 1.9069 H 0 0 0 0 0 0 -4.2683 -3.1142 -0.6549 H 0 0 0 0 0 0 -2.8301 -3.2316 0.3494 H 0 0 0 0 0 0 -4.4063 -3.0152 1.0977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00888688 > -32.9478 > 4.92729e-05 > 1 > ZINC00888688-739 $$$$ ZINC00890759 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.2184 -1.6667 5.1206 C 0 0 0 0 0 0 -4.9423 -2.3384 3.9143 C 0 0 0 0 0 0 -4.7577 -1.6060 2.7255 C 0 0 0 0 0 0 -4.8666 -0.1996 2.7310 C 0 0 0 0 0 0 -5.1142 0.4720 3.9506 C 0 0 0 0 0 0 -5.2998 -0.2612 5.1386 C 0 0 0 0 0 0 -4.6176 0.4904 1.5157 N 0 0 0 0 0 0 -5.3557 1.4337 0.8718 C 0 0 0 0 0 0 -6.7289 2.1735 1.4857 S 0 0 0 0 0 0 -4.7558 1.7693 -0.3174 N 0 0 0 0 0 0 -4.9942 3.0477 -1.0156 C 0 0 0 0 0 0 -6.0770 3.0546 -2.1008 C 0 0 0 0 0 0 -6.9939 1.9920 -2.2536 C 0 0 0 0 0 0 -7.9509 2.0498 -3.2825 C 0 0 0 0 0 0 -8.8734 0.9896 -3.4500 C 0 0 0 0 0 0 -9.8020 1.0977 -4.4944 C 0 0 0 0 0 0 -9.8245 2.1922 -5.3312 C 0 0 0 0 0 0 -8.9207 3.2527 -5.1801 C 0 0 0 0 0 0 -7.9655 3.1904 -4.1403 C 0 0 0 0 0 0 -7.0919 4.2033 -3.9794 N 0 0 0 0 0 0 -5.0251 5.2864 -1.9792 H 0 0 0 0 0 0 -6.1871 4.1448 -2.9899 C 0 0 0 0 0 0 -5.3488 5.2064 -2.8594 O 0 0 0 0 0 0 -10.8141 2.0438 -6.2478 O 0 0 0 0 0 0 -11.4247 0.8126 -5.9567 C 0 0 0 0 0 0 -10.7751 0.2266 -4.8572 O 0 0 0 0 0 0 -4.0425 0.7800 -1.1472 C 0 0 0 0 0 0 -2.5260 0.7828 -0.9032 C 0 0 2 0 0 0 -2.1303 1.8007 -0.8930 H 0 0 0 0 0 0 -1.7434 -0.0715 -1.8963 C 0 0 0 0 0 0 -0.4938 -0.4692 -1.1233 C 0 0 0 0 0 0 -0.8329 -0.1388 0.3321 C 0 0 0 0 0 0 -2.2266 0.1385 0.3226 O 0 0 0 0 0 0 -5.3612 -2.2281 6.0330 H 0 0 0 0 0 0 -4.8700 -3.4162 3.9012 H 0 0 0 0 0 0 -4.5386 -2.1322 1.8077 H 0 0 0 0 0 0 -5.1641 1.5507 3.9853 H 0 0 0 0 0 0 -5.5016 0.2576 6.0645 H 0 0 0 0 0 0 -3.7838 0.1931 1.0129 H 0 0 0 0 0 0 -5.2161 3.8376 -0.2962 H 0 0 0 0 0 0 -4.0536 3.3444 -1.4816 H 0 0 0 0 0 0 -6.9740 1.1392 -1.5932 H 0 0 0 0 0 0 -8.8753 0.1255 -2.8035 H 0 0 0 0 0 0 -8.9495 4.1048 -5.8391 H 0 0 0 0 0 0 -11.3491 0.1529 -6.8219 H 0 0 0 0 0 0 -12.4764 0.9743 -5.7168 H 0 0 0 0 0 0 -4.2240 1.0123 -2.1976 H 0 0 0 0 0 0 -4.4543 -0.2202 -1.0014 H 0 0 0 0 0 0 -1.5202 0.4606 -2.8218 H 0 0 0 0 0 0 -2.3117 -0.9665 -2.1537 H 0 0 0 0 0 0 -0.2764 -1.5298 -1.2543 H 0 0 0 0 0 0 0.3800 0.0950 -1.4513 H 0 0 0 0 0 0 -0.5979 -0.9557 1.0154 H 0 0 0 0 0 0 -0.2904 0.7484 0.6628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00890759 > 28_S_33_27_30_29 > -4.56413 > 9.09461e-05 > 1 > 28_S_33_27_30_29 > 28_S_33_27_30_29 > ZINC00890759-740 $$$$ ZINC00890759 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.2184 -1.6667 5.1206 C 0 0 0 0 0 0 -4.9423 -2.3384 3.9143 C 0 0 0 0 0 0 -4.7577 -1.6060 2.7255 C 0 0 0 0 0 0 -4.8666 -0.1996 2.7310 C 0 0 0 0 0 0 -5.1142 0.4720 3.9506 C 0 0 0 0 0 0 -5.2998 -0.2612 5.1386 C 0 0 0 0 0 0 -4.6176 0.4904 1.5157 N 0 0 0 0 0 0 -5.3557 1.4337 0.8718 C 0 0 0 0 0 0 -6.7289 2.1735 1.4857 S 0 0 0 0 0 0 -4.7558 1.7693 -0.3174 N 0 0 0 0 0 0 -4.9942 3.0477 -1.0156 C 0 0 0 0 0 0 -6.0770 3.0546 -2.1008 C 0 0 0 0 0 0 -6.9939 1.9920 -2.2536 C 0 0 0 0 0 0 -7.9509 2.0498 -3.2825 C 0 0 0 0 0 0 -8.8734 0.9896 -3.4500 C 0 0 0 0 0 0 -9.8020 1.0977 -4.4944 C 0 0 0 0 0 0 -9.8245 2.1922 -5.3312 C 0 0 0 0 0 0 -8.9207 3.2527 -5.1801 C 0 0 0 0 0 0 -7.9655 3.1904 -4.1403 C 0 0 0 0 0 0 -7.0919 4.2033 -3.9794 N 0 0 0 0 0 0 -5.0251 5.2864 -1.9792 H 0 0 0 0 0 0 -6.1871 4.1448 -2.9899 C 0 0 0 0 0 0 -5.3488 5.2064 -2.8594 O 0 0 0 0 0 0 -10.8141 2.0438 -6.2478 O 0 0 0 0 0 0 -11.4247 0.8126 -5.9567 C 0 0 0 0 0 0 -10.7751 0.2266 -4.8572 O 0 0 0 0 0 0 -4.0425 0.7800 -1.1472 C 0 0 0 0 0 0 -2.5260 0.7828 -0.9032 C 0 0 2 0 0 0 -2.1303 1.8007 -0.8930 H 0 0 0 0 0 0 -1.7434 -0.0715 -1.8963 C 0 0 0 0 0 0 -0.4938 -0.4692 -1.1233 C 0 0 0 0 0 0 -0.8329 -0.1388 0.3321 C 0 0 0 0 0 0 -2.2266 0.1385 0.3226 O 0 0 0 0 0 0 -5.3612 -2.2281 6.0330 H 0 0 0 0 0 0 -4.8700 -3.4162 3.9012 H 0 0 0 0 0 0 -4.5386 -2.1322 1.8077 H 0 0 0 0 0 0 -5.1641 1.5507 3.9853 H 0 0 0 0 0 0 -5.5016 0.2576 6.0645 H 0 0 0 0 0 0 -3.7838 0.1931 1.0129 H 0 0 0 0 0 0 -5.2161 3.8376 -0.2962 H 0 0 0 0 0 0 -4.0536 3.3444 -1.4816 H 0 0 0 0 0 0 -6.9740 1.1392 -1.5932 H 0 0 0 0 0 0 -8.8753 0.1255 -2.8035 H 0 0 0 0 0 0 -8.9495 4.1048 -5.8391 H 0 0 0 0 0 0 -11.3491 0.1529 -6.8219 H 0 0 0 0 0 0 -12.4764 0.9743 -5.7168 H 0 0 0 0 0 0 -4.2240 1.0123 -2.1976 H 0 0 0 0 0 0 -4.4543 -0.2202 -1.0014 H 0 0 0 0 0 0 -1.5202 0.4606 -2.8218 H 0 0 0 0 0 0 -2.3117 -0.9665 -2.1537 H 0 0 0 0 0 0 -0.2764 -1.5298 -1.2543 H 0 0 0 0 0 0 0.3800 0.0950 -1.4513 H 0 0 0 0 0 0 -0.5979 -0.9557 1.0154 H 0 0 0 0 0 0 -0.2904 0.7484 0.6628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00890759 > 28_S_33_27_30_29 > -4.56413 > 9.09461e-05 > 1 > 28_S_33_27_30_29 > 28_S_33_27_30_29 > ZINC00890759-741 $$$$ ZINC00891115 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3552 5.4648 0.3945 C 0 0 0 0 0 0 -1.1855 4.2321 0.0221 C 0 0 0 0 0 0 -2.1881 4.5727 -0.9824 N 0 0 0 0 0 0 -2.9752 3.6844 -1.6401 C 0 0 0 0 0 0 -3.0078 2.0364 -1.3438 S 0 0 0 0 0 0 -3.8292 4.3501 -2.4783 N 0 0 0 0 0 0 -5.2494 3.9775 -2.6203 C 0 0 0 0 0 0 -6.0454 3.9468 -1.3213 C 0 0 0 0 0 0 -6.7123 2.7775 -0.9095 C 0 0 0 0 0 0 -7.4349 2.8033 0.2947 C 0 0 0 0 0 0 -7.4599 3.9947 1.0388 C 0 0 0 0 0 0 -6.8293 5.1194 0.6507 N 0 0 0 0 0 0 -6.1389 5.0899 -0.5040 C 0 0 0 0 0 0 -3.3963 5.3738 -3.4563 C 0 0 0 0 0 0 -1.9133 5.4314 -3.8240 C 0 0 0 0 0 0 -1.3476 4.4207 -4.6269 C 0 0 0 0 0 0 0.0226 4.4895 -4.9483 C 0 0 0 0 0 0 0.6142 3.4918 -5.7480 C 0 0 0 0 0 0 1.9798 3.5639 -6.0745 C 0 0 0 0 0 0 2.7647 4.6329 -5.5725 C 0 0 0 0 0 0 2.1623 5.6306 -4.7824 C 0 0 0 0 0 0 0.7909 5.5782 -4.4551 C 0 0 0 0 0 0 0.2380 6.5423 -3.6840 N 0 0 0 0 0 0 -0.8849 8.0795 -2.4251 H 0 0 0 0 0 0 -1.0689 6.4704 -3.3783 C 0 0 0 0 0 0 -1.5579 7.4283 -2.5521 O 0 0 0 0 0 0 4.1105 4.7224 -5.8484 O 0 0 0 0 0 0 4.6929 3.5172 -6.3324 C 0 0 0 0 0 0 3.7952 2.9177 -7.4259 C 0 0 0 0 0 0 2.5274 2.5844 -6.8710 O 0 0 0 0 0 0 0.1777 5.8595 -0.4715 H 0 0 0 0 0 0 -0.9821 6.2597 0.8001 H 0 0 0 0 0 0 0.3884 5.2126 1.1510 H 0 0 0 0 0 0 -1.6820 3.8303 0.9069 H 0 0 0 0 0 0 -0.5273 3.4506 -0.3620 H 0 0 0 0 0 0 -2.2837 5.5420 -1.2506 H 0 0 0 0 0 0 -5.3090 3.0027 -3.1069 H 0 0 0 0 0 0 -5.7571 4.6747 -3.2878 H 0 0 0 0 0 0 -6.6659 1.8741 -1.5002 H 0 0 0 0 0 0 -7.9540 1.9249 0.6475 H 0 0 0 0 0 0 -8.0034 4.0466 1.9706 H 0 0 0 0 0 0 -5.6429 6.0073 -0.7855 H 0 0 0 0 0 0 -3.9390 5.2199 -4.3898 H 0 0 0 0 0 0 -3.7233 6.3472 -3.0892 H 0 0 0 0 0 0 -1.9550 3.6012 -4.9831 H 0 0 0 0 0 0 0.0241 2.6687 -6.1227 H 0 0 0 0 0 0 2.7691 6.4441 -4.4137 H 0 0 0 0 0 0 5.6827 3.7387 -6.7316 H 0 0 0 0 0 0 4.8257 2.8130 -5.5098 H 0 0 0 0 0 0 3.6658 3.6206 -8.2502 H 0 0 0 0 0 0 4.2483 2.0160 -7.8379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 45 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00891115 > -25.5482 > 0.000100958 > 1 > ZINC00891115-742 $$$$ ZINC00891115 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3552 5.4648 0.3945 C 0 0 0 0 0 0 -1.1855 4.2321 0.0221 C 0 0 0 0 0 0 -2.1881 4.5727 -0.9824 N 0 0 0 0 0 0 -2.9752 3.6844 -1.6401 C 0 0 0 0 0 0 -3.0078 2.0364 -1.3438 S 0 0 0 0 0 0 -3.8292 4.3501 -2.4783 N 0 0 0 0 0 0 -5.2494 3.9775 -2.6203 C 0 0 0 0 0 0 -6.0454 3.9468 -1.3213 C 0 0 0 0 0 0 -6.7123 2.7775 -0.9095 C 0 0 0 0 0 0 -7.4349 2.8033 0.2947 C 0 0 0 0 0 0 -7.4599 3.9947 1.0388 C 0 0 0 0 0 0 -6.8293 5.1194 0.6507 N 0 0 0 0 0 0 -6.1389 5.0899 -0.5040 C 0 0 0 0 0 0 -3.3963 5.3738 -3.4563 C 0 0 0 0 0 0 -1.9133 5.4314 -3.8240 C 0 0 0 0 0 0 -1.3476 4.4207 -4.6269 C 0 0 0 0 0 0 0.0226 4.4895 -4.9483 C 0 0 0 0 0 0 0.6142 3.4918 -5.7480 C 0 0 0 0 0 0 1.9798 3.5639 -6.0745 C 0 0 0 0 0 0 2.7647 4.6329 -5.5725 C 0 0 0 0 0 0 2.1623 5.6306 -4.7824 C 0 0 0 0 0 0 0.7909 5.5782 -4.4551 C 0 0 0 0 0 0 0.2380 6.5423 -3.6840 N 0 0 0 0 0 0 -0.8849 8.0795 -2.4251 H 0 0 0 0 0 0 -1.0689 6.4704 -3.3783 C 0 0 0 0 0 0 -1.5579 7.4283 -2.5521 O 0 0 0 0 0 0 4.1105 4.7224 -5.8484 O 0 0 0 0 0 0 4.6929 3.5172 -6.3324 C 0 0 0 0 0 0 3.7952 2.9177 -7.4259 C 0 0 0 0 0 0 2.5274 2.5844 -6.8710 O 0 0 0 0 0 0 0.1777 5.8595 -0.4715 H 0 0 0 0 0 0 -0.9821 6.2597 0.8001 H 0 0 0 0 0 0 0.3884 5.2126 1.1510 H 0 0 0 0 0 0 -1.6820 3.8303 0.9069 H 0 0 0 0 0 0 -0.5273 3.4506 -0.3620 H 0 0 0 0 0 0 -2.2837 5.5420 -1.2506 H 0 0 0 0 0 0 -5.3090 3.0027 -3.1069 H 0 0 0 0 0 0 -5.7571 4.6747 -3.2878 H 0 0 0 0 0 0 -6.6659 1.8741 -1.5002 H 0 0 0 0 0 0 -7.9540 1.9249 0.6475 H 0 0 0 0 0 0 -8.0034 4.0466 1.9706 H 0 0 0 0 0 0 -5.6429 6.0073 -0.7855 H 0 0 0 0 0 0 -3.9390 5.2199 -4.3898 H 0 0 0 0 0 0 -3.7233 6.3472 -3.0892 H 0 0 0 0 0 0 -1.9550 3.6012 -4.9831 H 0 0 0 0 0 0 0.0241 2.6687 -6.1227 H 0 0 0 0 0 0 2.7691 6.4441 -4.4137 H 0 0 0 0 0 0 5.6827 3.7387 -6.7316 H 0 0 0 0 0 0 4.8257 2.8130 -5.5098 H 0 0 0 0 0 0 3.6658 3.6206 -8.2502 H 0 0 0 0 0 0 4.2483 2.0160 -7.8379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 45 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00891115 > -25.5482 > 0.000100958 > 1 > ZINC00891115-743 $$$$ ZINC00891136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3039 2.3933 -0.5023 C 0 0 0 0 0 0 -0.0810 2.2217 -0.6952 C 0 0 0 0 0 0 -0.8852 1.7044 0.3426 C 0 0 0 0 0 0 -0.2809 1.3208 1.5633 C 0 0 0 0 0 0 1.1038 1.4919 1.7545 C 0 0 0 0 0 0 1.8956 2.0316 0.7234 C 0 0 0 0 0 0 1.8324 1.0283 3.2472 Cl 0 0 0 0 0 0 -2.2683 1.5051 0.0831 N 0 0 0 0 0 0 -3.3482 1.8209 0.8467 C 0 0 0 0 0 0 -3.3171 2.7465 2.2412 S 0 0 0 0 0 0 -4.4828 1.4167 0.1998 N 0 0 0 0 0 0 -4.6345 0.0171 -0.2438 C 0 0 0 0 0 0 -5.1063 -0.8952 0.9017 C 0 0 0 0 0 0 -6.5179 -0.8771 0.9563 O 0 0 0 0 0 0 -5.7456 2.1723 0.2822 C 0 0 0 0 0 0 -6.4603 2.2827 -1.0578 C 0 0 0 0 0 0 -5.9284 3.1207 -2.0579 C 0 0 0 0 0 0 -6.6013 3.2323 -3.2900 C 0 0 0 0 0 0 -6.0882 4.0605 -4.3079 C 0 0 0 0 0 0 -6.7584 4.1654 -5.5395 C 0 0 0 0 0 0 -7.9684 3.4538 -5.7417 C 0 0 0 0 0 0 -8.4672 2.6215 -4.7214 C 0 0 0 0 0 0 -7.7999 2.4970 -3.4846 C 0 0 0 0 0 0 -8.3015 1.6966 -2.5181 N 0 0 0 0 0 0 -7.5287 0.2567 0.0619 H 0 0 0 0 0 0 -7.6592 1.5870 -1.3382 C 0 0 0 0 0 0 -8.1983 0.7476 -0.4164 O 0 0 0 0 0 0 -8.6660 3.5531 -6.9244 O 0 0 0 0 0 0 -8.2986 4.6659 -7.7315 C 0 0 0 0 0 0 -6.7669 4.7487 -7.8200 C 0 0 0 0 0 0 -6.2251 4.9685 -6.5219 O 0 0 0 0 0 0 1.9141 2.8023 -1.2945 H 0 0 0 0 0 0 -0.5199 2.5032 -1.6420 H 0 0 0 0 0 0 -0.8694 0.8957 2.3632 H 0 0 0 0 0 0 2.9576 2.1620 0.8739 H 0 0 0 0 0 0 -2.4982 1.1673 -0.8381 H 0 0 0 0 0 0 -5.3105 -0.0557 -1.0961 H 0 0 0 0 0 0 -3.6873 -0.3731 -0.6157 H 0 0 0 0 0 0 -4.7924 -1.9216 0.7045 H 0 0 0 0 0 0 -4.6766 -0.6106 1.8641 H 0 0 0 0 0 0 -6.8008 -1.4781 1.6356 H 0 0 0 0 0 0 -6.3939 1.7322 1.0400 H 0 0 0 0 0 0 -5.5723 3.1971 0.6132 H 0 0 0 0 0 0 -5.0200 3.6754 -1.8769 H 0 0 0 0 0 0 -5.1748 4.6151 -4.1549 H 0 0 0 0 0 0 -9.3846 2.0761 -4.8870 H 0 0 0 0 0 0 -8.7139 5.5828 -7.3106 H 0 0 0 0 0 0 -8.7313 4.5404 -8.7241 H 0 0 0 0 0 0 -6.4677 5.5701 -8.4711 H 0 0 0 0 0 0 -6.3532 3.8325 -8.2438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00891136 > 12.4195 > 0.000121721 > 1 > ZINC00891136-744 $$$$ ZINC00891136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3039 2.3933 -0.5023 C 0 0 0 0 0 0 -0.0810 2.2217 -0.6952 C 0 0 0 0 0 0 -0.8852 1.7044 0.3426 C 0 0 0 0 0 0 -0.2809 1.3208 1.5633 C 0 0 0 0 0 0 1.1038 1.4919 1.7545 C 0 0 0 0 0 0 1.8956 2.0316 0.7234 C 0 0 0 0 0 0 1.8324 1.0283 3.2472 Cl 0 0 0 0 0 0 -2.2683 1.5051 0.0831 N 0 0 0 0 0 0 -3.3482 1.8209 0.8467 C 0 0 0 0 0 0 -3.3171 2.7465 2.2412 S 0 0 0 0 0 0 -4.4828 1.4167 0.1998 N 0 0 0 0 0 0 -4.6345 0.0171 -0.2438 C 0 0 0 0 0 0 -5.1063 -0.8952 0.9017 C 0 0 0 0 0 0 -6.5179 -0.8771 0.9563 O 0 0 0 0 0 0 -5.7456 2.1723 0.2822 C 0 0 0 0 0 0 -6.4603 2.2827 -1.0578 C 0 0 0 0 0 0 -5.9284 3.1207 -2.0579 C 0 0 0 0 0 0 -6.6013 3.2323 -3.2900 C 0 0 0 0 0 0 -6.0882 4.0605 -4.3079 C 0 0 0 0 0 0 -6.7584 4.1654 -5.5395 C 0 0 0 0 0 0 -7.9684 3.4538 -5.7417 C 0 0 0 0 0 0 -8.4672 2.6215 -4.7214 C 0 0 0 0 0 0 -7.7999 2.4970 -3.4846 C 0 0 0 0 0 0 -8.3015 1.6966 -2.5181 N 0 0 0 0 0 0 -7.5287 0.2567 0.0619 H 0 0 0 0 0 0 -7.6592 1.5870 -1.3382 C 0 0 0 0 0 0 -8.1983 0.7476 -0.4164 O 0 0 0 0 0 0 -8.6660 3.5531 -6.9244 O 0 0 0 0 0 0 -8.2986 4.6659 -7.7315 C 0 0 0 0 0 0 -6.7669 4.7487 -7.8200 C 0 0 0 0 0 0 -6.2251 4.9685 -6.5219 O 0 0 0 0 0 0 1.9141 2.8023 -1.2945 H 0 0 0 0 0 0 -0.5199 2.5032 -1.6420 H 0 0 0 0 0 0 -0.8694 0.8957 2.3632 H 0 0 0 0 0 0 2.9576 2.1620 0.8739 H 0 0 0 0 0 0 -2.4982 1.1673 -0.8381 H 0 0 0 0 0 0 -5.3105 -0.0557 -1.0961 H 0 0 0 0 0 0 -3.6873 -0.3731 -0.6157 H 0 0 0 0 0 0 -4.7924 -1.9216 0.7045 H 0 0 0 0 0 0 -4.6766 -0.6106 1.8641 H 0 0 0 0 0 0 -6.8008 -1.4781 1.6356 H 0 0 0 0 0 0 -6.3939 1.7322 1.0400 H 0 0 0 0 0 0 -5.5723 3.1971 0.6132 H 0 0 0 0 0 0 -5.0200 3.6754 -1.8769 H 0 0 0 0 0 0 -5.1748 4.6151 -4.1549 H 0 0 0 0 0 0 -9.3846 2.0761 -4.8870 H 0 0 0 0 0 0 -8.7139 5.5828 -7.3106 H 0 0 0 0 0 0 -8.7313 4.5404 -8.7241 H 0 0 0 0 0 0 -6.4677 5.5701 -8.4711 H 0 0 0 0 0 0 -6.3532 3.8325 -8.2438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00891136 > 12.4195 > 0.000121721 > 1 > ZINC00891136-745 $$$$ ZINC00891138 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2955 1.0439 -1.8796 C 0 0 0 0 0 0 -2.1729 0.0801 -2.4141 C 0 0 0 0 0 0 -3.0288 -0.6442 -1.5638 C 0 0 0 0 0 0 -3.0123 -0.4019 -0.1779 C 0 0 0 0 0 0 -2.1365 0.5612 0.3602 C 0 0 0 0 0 0 -1.2587 1.2758 -0.4882 C 0 0 0 0 0 0 -0.3934 2.2886 0.0005 N 0 0 0 0 0 0 0.4907 2.2407 1.0309 C 0 0 0 0 0 0 0.8945 0.8918 1.9382 S 0 0 0 0 0 0 1.1359 3.4392 1.1144 N 0 0 0 0 0 0 0.3822 4.6691 1.3949 C 0 0 0 0 0 0 0.2669 4.9278 2.9067 C 0 0 0 0 0 0 1.3369 5.7554 3.3061 O 0 0 0 0 0 0 2.5954 3.5596 1.2809 C 0 0 0 0 0 0 3.4166 2.8370 0.2158 C 0 0 0 0 0 0 3.3675 3.2908 -1.1173 C 0 0 0 0 0 0 4.1430 2.6385 -2.0954 C 0 0 0 0 0 0 4.1093 3.0730 -3.4353 C 0 0 0 0 0 0 4.8890 2.4241 -4.4089 C 0 0 0 0 0 0 5.6919 1.3151 -4.0392 C 0 0 0 0 0 0 5.7282 0.8974 -2.6949 C 0 0 0 0 0 0 4.9592 1.5446 -1.7049 C 0 0 0 0 0 0 5.0042 1.1204 -0.4227 N 0 0 0 0 0 0 3.4283 1.0721 2.0851 H 0 0 0 0 0 0 4.2598 1.7410 0.5129 C 0 0 0 0 0 0 4.3066 1.2452 1.7760 O 0 0 0 0 0 0 6.4486 0.6392 -4.9698 O 0 0 0 0 0 0 6.0864 0.8948 -6.3219 C 0 0 0 0 0 0 5.9106 2.4073 -6.5280 C 0 0 0 0 0 0 4.8471 2.8785 -5.7073 O 0 0 0 0 0 0 -3.8730 -1.5666 -2.0801 F 0 0 0 0 0 0 -0.6437 1.5900 -2.5461 H 0 0 0 0 0 0 -2.1932 -0.1082 -3.4772 H 0 0 0 0 0 0 -3.6747 -0.9565 0.4699 H 0 0 0 0 0 0 -2.1437 0.7402 1.4257 H 0 0 0 0 0 0 -0.3254 3.1199 -0.5645 H 0 0 0 0 0 0 0.8373 5.5209 0.8871 H 0 0 0 0 0 0 -0.6265 4.5945 0.9867 H 0 0 0 0 0 0 -0.6635 5.4553 3.1224 H 0 0 0 0 0 0 0.2525 4.0030 3.4868 H 0 0 0 0 0 0 1.2938 5.8904 4.2423 H 0 0 0 0 0 0 2.8817 4.6120 1.2544 H 0 0 0 0 0 0 2.8715 3.2199 2.2799 H 0 0 0 0 0 0 2.7487 4.1350 -1.3817 H 0 0 0 0 0 0 3.4948 3.9119 -3.7245 H 0 0 0 0 0 0 6.3510 0.0591 -2.4199 H 0 0 0 0 0 0 5.1678 0.3598 -6.5670 H 0 0 0 0 0 0 6.8692 0.5100 -6.9757 H 0 0 0 0 0 0 5.6756 2.6243 -7.5701 H 0 0 0 0 0 0 6.8306 2.9412 -6.2857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00891138 > 9.133 > 0.000162139 > 1 > ZINC00891138-746 $$$$ ZINC00891138 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2955 1.0439 -1.8796 C 0 0 0 0 0 0 -2.1729 0.0801 -2.4141 C 0 0 0 0 0 0 -3.0288 -0.6442 -1.5638 C 0 0 0 0 0 0 -3.0123 -0.4019 -0.1779 C 0 0 0 0 0 0 -2.1365 0.5612 0.3602 C 0 0 0 0 0 0 -1.2587 1.2758 -0.4882 C 0 0 0 0 0 0 -0.3934 2.2886 0.0005 N 0 0 0 0 0 0 0.4907 2.2407 1.0309 C 0 0 0 0 0 0 0.8945 0.8918 1.9382 S 0 0 0 0 0 0 1.1359 3.4392 1.1144 N 0 0 0 0 0 0 0.3822 4.6691 1.3949 C 0 0 0 0 0 0 0.2669 4.9278 2.9067 C 0 0 0 0 0 0 1.3369 5.7554 3.3061 O 0 0 0 0 0 0 2.5954 3.5596 1.2809 C 0 0 0 0 0 0 3.4166 2.8370 0.2158 C 0 0 0 0 0 0 3.3675 3.2908 -1.1173 C 0 0 0 0 0 0 4.1430 2.6385 -2.0954 C 0 0 0 0 0 0 4.1093 3.0730 -3.4353 C 0 0 0 0 0 0 4.8890 2.4241 -4.4089 C 0 0 0 0 0 0 5.6919 1.3151 -4.0392 C 0 0 0 0 0 0 5.7282 0.8974 -2.6949 C 0 0 0 0 0 0 4.9592 1.5446 -1.7049 C 0 0 0 0 0 0 5.0042 1.1204 -0.4227 N 0 0 0 0 0 0 3.4283 1.0721 2.0851 H 0 0 0 0 0 0 4.2598 1.7410 0.5129 C 0 0 0 0 0 0 4.3066 1.2452 1.7760 O 0 0 0 0 0 0 6.4486 0.6392 -4.9698 O 0 0 0 0 0 0 6.0864 0.8948 -6.3219 C 0 0 0 0 0 0 5.9106 2.4073 -6.5280 C 0 0 0 0 0 0 4.8471 2.8785 -5.7073 O 0 0 0 0 0 0 -3.8730 -1.5666 -2.0801 F 0 0 0 0 0 0 -0.6437 1.5900 -2.5461 H 0 0 0 0 0 0 -2.1932 -0.1082 -3.4772 H 0 0 0 0 0 0 -3.6747 -0.9565 0.4699 H 0 0 0 0 0 0 -2.1437 0.7402 1.4257 H 0 0 0 0 0 0 -0.3254 3.1199 -0.5645 H 0 0 0 0 0 0 0.8373 5.5209 0.8871 H 0 0 0 0 0 0 -0.6265 4.5945 0.9867 H 0 0 0 0 0 0 -0.6635 5.4553 3.1224 H 0 0 0 0 0 0 0.2525 4.0030 3.4868 H 0 0 0 0 0 0 1.2938 5.8904 4.2423 H 0 0 0 0 0 0 2.8817 4.6120 1.2544 H 0 0 0 0 0 0 2.8715 3.2199 2.2799 H 0 0 0 0 0 0 2.7487 4.1350 -1.3817 H 0 0 0 0 0 0 3.4948 3.9119 -3.7245 H 0 0 0 0 0 0 6.3510 0.0591 -2.4199 H 0 0 0 0 0 0 5.1678 0.3598 -6.5670 H 0 0 0 0 0 0 6.8692 0.5100 -6.9757 H 0 0 0 0 0 0 5.6756 2.6243 -7.5701 H 0 0 0 0 0 0 6.8306 2.9412 -6.2857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 44 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00891138 > 9.133 > 0.000162139 > 1 > ZINC00891138-747 $$$$ ZINC00891178 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 5.5074 3.9576 -2.7318 C 0 0 0 0 0 0 5.3034 2.6231 -3.1322 C 0 0 0 0 0 0 4.8374 1.6716 -2.2046 C 0 0 0 0 0 0 4.5842 2.0501 -0.8659 C 0 0 0 0 0 0 4.7725 3.3916 -0.4749 C 0 0 0 0 0 0 5.2397 4.3417 -1.4036 C 0 0 0 0 0 0 4.0872 1.1338 0.0980 N 0 0 0 0 0 0 4.4184 -0.1621 0.3325 C 0 0 0 0 0 0 3.3363 -1.1051 1.1759 S 0 0 0 0 0 0 5.6035 -0.5648 -0.2342 N 0 0 0 0 0 0 6.8597 0.1175 0.1478 C 0 0 0 0 0 0 7.3431 -0.2451 1.5488 C 0 0 0 0 0 0 8.1985 -1.2729 1.7444 C 0 0 0 0 0 0 8.6960 -1.6337 3.0718 C 0 0 0 0 0 0 9.5706 -2.7151 3.2911 C 0 0 0 0 0 0 10.0125 -3.0085 4.5962 C 0 0 0 0 0 0 9.5536 -2.2274 5.6915 C 0 0 0 0 0 0 8.6872 -1.1400 5.4639 C 0 0 0 0 0 0 8.2594 -0.8474 4.1539 C 0 0 0 0 0 0 7.3854 0.2371 3.8961 N 0 0 0 0 0 0 7.0808 0.8010 4.6725 H 0 0 0 0 0 0 6.9163 0.5936 2.6849 C 0 0 0 0 0 0 6.1802 1.5726 2.5859 O 0 0 0 0 0 0 9.9457 -2.5051 6.9812 O 0 0 0 0 0 0 10.5104 -3.7997 7.1581 C 0 0 0 0 0 0 11.5355 -4.0678 6.0454 C 0 0 0 0 0 0 10.8794 -4.0609 4.7823 O 0 0 0 0 0 0 5.8150 -1.8482 -0.9500 C 0 0 0 0 0 0 4.7653 -2.1866 -2.0309 C 0 0 0 0 0 0 4.6688 -3.7123 -2.0224 C 0 0 0 0 0 0 4.9061 -4.1011 -0.5645 C 0 0 0 0 0 0 5.9438 -3.0979 -0.0508 C 0 0 0 0 0 0 5.8651 4.6875 -3.4440 H 0 0 0 0 0 0 5.5004 2.3289 -4.1529 H 0 0 0 0 0 0 4.6731 0.6551 -2.5295 H 0 0 0 0 0 0 4.5779 3.6942 0.5446 H 0 0 0 0 0 0 5.3935 5.3656 -1.0951 H 0 0 0 0 0 0 3.3514 1.4799 0.6932 H 0 0 0 0 0 0 7.6487 -0.1225 -0.5641 H 0 0 0 0 0 0 6.7637 1.2008 0.0890 H 0 0 0 0 0 0 8.5293 -1.8692 0.9077 H 0 0 0 0 0 0 9.9118 -3.3195 2.4639 H 0 0 0 0 0 0 8.3516 -0.5464 6.3012 H 0 0 0 0 0 0 10.9897 -3.8453 8.1360 H 0 0 0 0 0 0 9.7214 -4.5531 7.1489 H 0 0 0 0 0 0 12.3261 -3.3161 6.0567 H 0 0 0 0 0 0 12.0100 -5.0383 6.1913 H 0 0 0 0 0 0 6.7600 -1.7689 -1.4882 H 0 0 0 0 0 0 3.7833 -1.7774 -1.7950 H 0 0 0 0 0 0 5.0439 -1.7998 -3.0117 H 0 0 0 0 0 0 5.4557 -4.1355 -2.6481 H 0 0 0 0 0 0 3.7121 -4.0738 -2.4013 H 0 0 0 0 0 0 5.2321 -5.1356 -0.4525 H 0 0 0 0 0 0 3.9777 -3.9892 -0.0025 H 0 0 0 0 0 0 6.9441 -3.5187 -0.1572 H 0 0 0 0 0 0 5.8042 -2.8894 1.0103 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00891178 > 56.6992 > 8.14118e-05 > 1 > ZINC00891178-748 $$$$ ZINC00891333 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6725 3.1190 -1.5468 C 0 0 0 0 0 0 -0.1732 3.1203 -1.2315 C 0 0 0 0 0 0 0.0783 3.6649 0.1017 N 0 0 0 0 0 0 1.3022 3.8083 0.6774 C 0 0 0 0 0 0 2.7228 3.3252 -0.0710 S 0 0 0 0 0 0 1.2168 4.3900 1.9229 N 0 0 0 0 0 0 2.4012 4.8772 2.6579 C 0 0 0 0 0 0 3.0584 6.1177 2.0639 C 0 0 0 0 0 0 2.2772 7.1739 1.5441 C 0 0 0 0 0 0 2.8997 8.3164 1.0038 C 0 0 0 0 0 0 4.3035 8.4116 0.9834 C 0 0 0 0 0 0 5.0859 7.3647 1.5048 C 0 0 0 0 0 0 4.4654 6.2216 2.0462 C 0 0 0 0 0 0 4.9000 9.5108 0.4657 F 0 0 0 0 0 0 -0.0585 4.6632 2.6189 C 0 0 0 0 0 0 -0.6555 3.4175 3.2660 C 0 0 0 0 0 0 -0.0650 2.8268 4.3287 C 0 0 0 0 0 0 -0.6354 1.6473 4.9808 C 0 0 0 0 0 0 -0.0264 1.0144 6.0813 C 0 0 0 0 0 0 -0.6324 -0.1142 6.6674 C 0 0 0 0 0 0 -1.8443 -0.6266 6.1300 C 0 0 0 0 0 0 -2.4544 0.0174 5.0355 C 0 0 0 0 0 0 -1.8468 1.1521 4.4626 C 0 0 0 0 0 0 -2.4337 1.8138 3.3558 N 0 0 0 0 0 0 -3.2974 1.4503 2.9864 H 0 0 0 0 0 0 -1.9197 2.8884 2.7278 C 0 0 0 0 0 0 -2.4919 3.3600 1.7489 O 0 0 0 0 0 0 -2.4470 -1.7430 6.6632 O 0 0 0 0 0 0 -1.6043 -2.5203 7.5071 C 0 0 0 0 0 0 -0.8617 -1.5948 8.4833 C 0 0 0 0 0 0 -0.0255 -0.7048 7.7519 O 0 0 0 0 0 0 -2.2251 2.4900 -0.8481 H 0 0 0 0 0 0 -2.0911 4.1248 -1.4975 H 0 0 0 0 0 0 -1.8550 2.7340 -2.5504 H 0 0 0 0 0 0 0.3594 3.7161 -1.9748 H 0 0 0 0 0 0 0.2174 2.1031 -1.2931 H 0 0 0 0 0 0 -0.7296 3.9331 0.6489 H 0 0 0 0 0 0 3.1374 4.0741 2.7172 H 0 0 0 0 0 0 2.1512 5.1002 3.6950 H 0 0 0 0 0 0 1.1991 7.1146 1.5539 H 0 0 0 0 0 0 2.3043 9.1228 0.6027 H 0 0 0 0 0 0 6.1627 7.4409 1.4844 H 0 0 0 0 0 0 5.0758 5.4203 2.4367 H 0 0 0 0 0 0 0.0928 5.4008 3.4073 H 0 0 0 0 0 0 -0.7725 5.1453 1.9493 H 0 0 0 0 0 0 0.8563 3.2219 4.7296 H 0 0 0 0 0 0 0.9002 1.3923 6.4871 H 0 0 0 0 0 0 -3.3801 -0.3744 4.6410 H 0 0 0 0 0 0 -2.2167 -3.2373 8.0541 H 0 0 0 0 0 0 -0.8991 -3.0923 6.9022 H 0 0 0 0 0 0 -1.5667 -1.0259 9.0913 H 0 0 0 0 0 0 -0.2441 -2.1788 9.1658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00891333 > 18.1888 > 0.000110269 > 1 > ZINC00891333-749 $$$$ ZINC00891333 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3098 2.7496 -0.2272 C 0 0 0 0 0 0 0.1825 2.7872 0.1185 C 0 0 0 0 0 0 0.4413 3.7639 1.1718 N 0 0 0 0 0 0 1.6251 3.9320 1.8132 C 0 0 0 0 0 0 3.0372 3.1126 1.4414 S 0 0 0 0 0 0 1.5229 4.9568 2.7147 N 0 0 0 0 0 0 2.5831 5.9668 2.8842 C 0 0 0 0 0 0 3.0413 6.6479 1.6003 C 0 0 0 0 0 0 2.0949 7.2067 0.7138 C 0 0 0 0 0 0 2.5215 7.8374 -0.4714 C 0 0 0 0 0 0 3.8937 7.9157 -0.7738 C 0 0 0 0 0 0 4.8405 7.3650 0.1099 C 0 0 0 0 0 0 4.4164 6.7345 1.2963 C 0 0 0 0 0 0 4.3020 8.5228 -1.9126 F 0 0 0 0 0 0 0.4514 5.0635 3.7298 C 0 0 0 0 0 0 -0.3630 3.8088 4.0443 C 0 0 0 0 0 0 0.2232 2.7539 4.7722 C 0 0 0 0 0 0 -0.5428 1.6033 5.0456 C 0 0 0 0 0 0 0.0189 0.5334 5.7699 C 0 0 0 0 0 0 -0.7475 -0.6119 6.0489 C 0 0 0 0 0 0 -2.0812 -0.6952 5.5743 C 0 0 0 0 0 0 -2.6368 0.3834 4.8599 C 0 0 0 0 0 0 -1.8843 1.5440 4.5813 C 0 0 0 0 0 0 -2.4367 2.5617 3.8822 N 0 0 0 0 0 0 -3.1932 4.3911 2.7523 H 0 0 0 0 0 0 -1.7006 3.6558 3.6219 C 0 0 0 0 0 0 -2.2827 4.6185 2.8643 O 0 0 0 0 0 0 -2.8533 -1.8115 5.8043 O 0 0 0 0 0 0 -2.1178 -2.9630 6.2030 C 0 0 0 0 0 0 -1.1108 -2.5743 7.2965 C 0 0 0 0 0 0 -0.1786 -1.6347 6.7726 O 0 0 0 0 0 0 -1.9087 2.4580 0.6365 H 0 0 0 0 0 0 -1.6633 3.7209 -0.5748 H 0 0 0 0 0 0 -1.5020 2.0256 -1.0195 H 0 0 0 0 0 0 0.7685 3.0442 -0.7655 H 0 0 0 0 0 0 0.5071 1.7973 0.4443 H 0 0 0 0 0 0 -0.3288 4.3306 1.4971 H 0 0 0 0 0 0 3.4379 5.4931 3.3694 H 0 0 0 0 0 0 2.2498 6.7530 3.5623 H 0 0 0 0 0 0 1.0397 7.1513 0.9380 H 0 0 0 0 0 0 1.8000 8.2626 -1.1528 H 0 0 0 0 0 0 5.8920 7.4246 -0.1280 H 0 0 0 0 0 0 5.1508 6.3064 1.9631 H 0 0 0 0 0 0 0.8930 5.3900 4.6722 H 0 0 0 0 0 0 -0.2170 5.8708 3.4288 H 0 0 0 0 0 0 1.2480 2.8244 5.1074 H 0 0 0 0 0 0 1.0380 0.5860 6.1229 H 0 0 0 0 0 0 -3.6564 0.3110 4.5116 H 0 0 0 0 0 0 -2.8135 -3.7147 6.5762 H 0 0 0 0 0 0 -1.6073 -3.3941 5.3406 H 0 0 0 0 0 0 -1.6219 -2.1469 8.1605 H 0 0 0 0 0 0 -0.5683 -3.4536 7.6440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00891333 > -3.10227 > 0.000102119 > 1 > ZINC00891333-750 $$$$ ZINC00891412 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9036 -6.7660 -0.3791 C 0 0 0 0 0 0 1.2338 -5.3853 -0.3701 O 0 0 0 0 0 0 0.2064 -4.4680 -0.3266 C 0 0 0 0 0 0 -1.1656 -4.8123 -0.2929 C 0 0 0 0 0 0 -2.1519 -3.8095 -0.2502 C 0 0 0 0 0 0 -1.7888 -2.4412 -0.2399 C 0 0 0 0 0 0 -0.4212 -2.0920 -0.2722 C 0 0 0 0 0 0 0.5656 -3.1063 -0.3161 C 0 0 0 0 0 0 -0.1433 -0.6988 -0.2598 N 0 0 0 0 0 0 1.0202 -0.0285 -0.2574 C 0 0 0 0 0 0 2.1302 -0.5539 -0.2684 O 0 0 0 0 0 0 0.9345 1.4959 -0.2384 C 0 0 0 0 0 0 -0.7602 2.1729 -0.2010 S 0 0 0 0 0 0 -0.4501 3.9120 -0.0061 C 0 0 0 0 0 0 0.7972 4.3340 -0.2539 N 0 0 0 0 0 0 0.8814 5.6830 -0.0735 C 0 0 0 0 0 0 -0.2088 6.5049 0.3196 C 0 0 0 0 0 0 0.3029 7.8500 0.3940 C 0 0 0 0 0 0 -0.2414 9.1143 0.7182 C 0 0 0 0 0 0 0.5562 10.2750 0.6941 C 0 0 0 0 0 0 1.9169 10.1904 0.3440 C 0 0 0 0 0 0 2.4834 8.9444 0.0171 C 0 0 0 0 0 0 1.6863 7.7830 0.0409 C 0 0 0 0 0 0 2.0193 6.4593 -0.2398 N 0 0 0 0 0 0 2.9253 6.1134 -0.5166 H 0 0 0 0 0 0 -1.4123 5.9564 0.5358 N 0 0 0 0 0 0 -1.5241 4.6265 0.3642 N 0 0 0 0 0 0 -2.6992 -1.4033 -0.1997 O 0 0 0 0 0 0 -4.0825 -1.7208 -0.1564 C 0 0 0 0 0 0 0.3108 -7.0285 -1.2564 H 0 0 0 0 0 0 1.8205 -7.3543 -0.4134 H 0 0 0 0 0 0 0.3622 -7.0523 0.5236 H 0 0 0 0 0 0 -1.4894 -5.8415 -0.2994 H 0 0 0 0 0 0 -3.1846 -4.1196 -0.2263 H 0 0 0 0 0 0 1.6173 -2.8686 -0.3435 H 0 0 0 0 0 0 -0.9702 -0.1153 -0.2427 H 0 0 0 0 0 0 1.4787 1.8522 0.6367 H 0 0 0 0 0 0 1.4541 1.8773 -1.1177 H 0 0 0 0 0 0 -1.2855 9.1849 0.9876 H 0 0 0 0 0 0 0.1216 11.2321 0.9451 H 0 0 0 0 0 0 2.5261 11.0828 0.3266 H 0 0 0 0 0 0 3.5285 8.8861 -0.2508 H 0 0 0 0 0 0 -4.6618 -0.7980 -0.1236 H 0 0 0 0 0 0 -4.3930 -2.2729 -1.0445 H 0 0 0 0 0 0 -4.3318 -2.2977 0.7352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 27 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00891412 > -2.43022 > 0.000112522 > 1 > ZINC00891412-751 $$$$ ZINC00891414 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1295 8.6647 0.6517 C 0 0 0 0 0 0 -1.5261 7.6093 -0.2121 O 0 0 0 0 0 0 -1.2032 6.3190 0.1476 C 0 0 0 0 0 0 -0.5022 5.9730 1.3267 C 0 0 0 0 0 0 -0.2148 4.6264 1.6146 C 0 0 0 0 0 0 -0.6221 3.6030 0.7276 C 0 0 0 0 0 0 -1.3250 3.9335 -0.4515 C 0 0 0 0 0 0 -1.6078 5.2938 -0.7291 C 0 0 0 0 0 0 -1.6978 2.8859 -1.2719 O 0 0 0 0 0 0 -2.3969 3.1871 -2.4707 C 0 0 0 0 0 0 -0.3798 2.2196 0.9346 N 0 0 0 0 0 0 0.2956 1.5756 1.9004 C 0 0 0 0 0 0 0.8579 2.1253 2.8441 O 0 0 0 0 0 0 0.3505 0.0527 1.7998 C 0 0 0 0 0 0 -0.2661 -0.6334 0.2245 S 0 0 0 0 0 0 0.1688 -2.3467 0.3946 C 0 0 0 0 0 0 0.2220 -3.0150 -0.7624 N 0 0 0 0 0 0 0.5510 -4.3187 -0.5374 C 0 0 0 0 0 0 0.7958 -4.8694 0.7494 C 0 0 0 0 0 0 1.1081 -6.2611 0.5427 C 0 0 0 0 0 0 1.4412 -7.3501 1.3810 C 0 0 0 0 0 0 1.6969 -8.6270 0.8440 C 0 0 0 0 0 0 1.6234 -8.8369 -0.5459 C 0 0 0 0 0 0 1.2938 -7.7701 -1.4024 C 0 0 0 0 0 0 1.0380 -6.4927 -0.8661 C 0 0 0 0 0 0 0.6983 -5.3018 -1.5051 N 0 0 0 0 0 0 0.5773 -5.1631 -2.4967 H 0 0 0 0 0 0 0.7066 -4.0895 1.8358 N 0 0 0 0 0 0 0.3821 -2.7984 1.6425 N 0 0 0 0 0 0 -1.4548 9.6158 0.2305 H 0 0 0 0 0 0 -1.5875 8.5670 1.6369 H 0 0 0 0 0 0 -0.0447 8.7059 0.7590 H 0 0 0 0 0 0 -0.1718 6.7204 2.0313 H 0 0 0 0 0 0 0.3192 4.4084 2.5261 H 0 0 0 0 0 0 -2.1416 5.5862 -1.6193 H 0 0 0 0 0 0 -1.8007 3.8166 -3.1328 H 0 0 0 0 0 0 -2.6123 2.2610 -3.0035 H 0 0 0 0 0 0 -3.3493 3.6774 -2.2647 H 0 0 0 0 0 0 -0.7653 1.6226 0.2141 H 0 0 0 0 0 0 1.3862 -0.2586 1.9403 H 0 0 0 0 0 0 -0.2243 -0.3659 2.6264 H 0 0 0 0 0 0 1.4991 -7.1946 2.4488 H 0 0 0 0 0 0 1.9501 -9.4466 1.5013 H 0 0 0 0 0 0 1.8201 -9.8177 -0.9546 H 0 0 0 0 0 0 1.2390 -7.9375 -2.4683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC00891414 > -4.36279 > 9.91014e-05 > 1 > ZINC00891414-752 $$$$ ZINC00891615 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.0016 -5.2858 0.1269 C 0 0 0 0 0 0 7.7003 -3.8124 -0.1523 C 0 0 0 0 0 0 6.3396 -3.5664 0.1709 O 0 0 0 0 0 0 5.8427 -2.2920 -0.0032 C 0 0 0 0 0 0 6.6025 -1.2004 -0.4878 C 0 0 0 0 0 0 6.0071 0.0662 -0.6320 C 0 0 0 0 0 0 4.6515 0.2551 -0.2948 C 0 0 0 0 0 0 4.0563 1.5240 -0.4395 C 0 0 0 0 0 0 2.7004 1.7285 -0.1057 C 0 0 0 0 0 0 1.8264 2.8857 -0.1442 C 0 0 0 0 0 0 0.5421 2.5782 0.2634 C 0 0 0 0 0 0 0.3555 0.9098 0.7553 S 0 0 0 0 0 0 2.0296 0.5644 0.3690 C 0 0 0 0 0 0 2.5670 -0.6792 0.5238 N 0 0 0 0 0 0 3.8693 -0.8231 0.1922 C 0 0 0 0 0 0 4.4884 -2.0827 0.3282 C 0 0 0 0 0 0 -0.6620 3.4358 0.4037 C 0 0 0 0 0 0 -0.5269 4.6410 0.6121 O 0 0 0 0 0 0 -1.8529 2.8265 0.2419 N 0 0 0 0 0 0 -3.1654 3.3663 0.3256 C 0 0 0 0 0 0 -4.2251 2.4578 0.5285 C 0 0 0 0 0 0 -5.5569 2.9109 0.6052 C 0 0 0 0 0 0 -5.8561 4.2871 0.4708 C 0 0 0 0 0 0 -4.7947 5.1935 0.2538 C 0 0 0 0 0 0 -3.4629 4.7414 0.1781 C 0 0 0 0 0 0 -7.2529 4.8058 0.5453 C 0 0 0 0 0 0 -7.5452 5.9926 0.4105 O 0 0 0 0 0 0 -8.3713 3.8022 0.8039 C 0 0 0 0 0 0 2.2988 4.1397 -0.5727 N 0 0 0 0 0 0 7.8294 -5.5264 1.1762 H 0 0 0 0 0 0 7.3638 -5.9344 -0.4740 H 0 0 0 0 0 0 9.0391 -5.5244 -0.1068 H 0 0 0 0 0 0 7.8879 -3.5929 -1.2045 H 0 0 0 0 0 0 8.3554 -3.1833 0.4524 H 0 0 0 0 0 0 7.6425 -1.3086 -0.7557 H 0 0 0 0 0 0 6.5983 0.8906 -1.0034 H 0 0 0 0 0 0 4.6360 2.3551 -0.8116 H 0 0 0 0 0 0 3.9058 -2.9133 0.6979 H 0 0 0 0 0 0 -1.8014 1.8305 0.1031 H 0 0 0 0 0 0 -4.0261 1.4013 0.6350 H 0 0 0 0 0 0 -6.3372 2.1825 0.7677 H 0 0 0 0 0 0 -4.9978 6.2498 0.1413 H 0 0 0 0 0 0 -2.6879 5.4714 -0.0024 H 0 0 0 0 0 0 -8.4141 3.0666 0.0015 H 0 0 0 0 0 0 -8.2101 3.2901 1.7519 H 0 0 0 0 0 0 -9.3311 4.3163 0.8503 H 0 0 0 0 0 0 1.6712 4.9195 -0.3955 H 0 0 0 0 0 0 3.2738 4.3729 -0.4620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00891615 > 37.0126 > 9.50672e-05 > 1 > ZINC00891615-753 $$$$ ZINC00891618 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.0127 0.2086 -0.5678 C 0 0 0 0 0 0 -0.4896 0.3250 -0.4873 C 0 0 0 0 0 0 -0.1472 1.7031 -0.4843 O 0 0 0 0 0 0 1.1859 2.0491 -0.4171 C 0 0 0 0 0 0 2.2482 1.1159 -0.3495 C 0 0 0 0 0 0 3.5800 1.5649 -0.2835 C 0 0 0 0 0 0 3.8636 2.9457 -0.2846 C 0 0 0 0 0 0 5.1977 3.3943 -0.2188 C 0 0 0 0 0 0 5.4972 4.7733 -0.2193 C 0 0 0 0 0 0 6.7362 5.5256 -0.1619 C 0 0 0 0 0 0 6.5139 6.8895 -0.1600 C 0 0 0 0 0 0 4.8208 7.3129 -0.2795 S 0 0 0 0 0 0 4.3555 5.6233 -0.2874 C 0 0 0 0 0 0 3.0510 5.2312 -0.3524 N 0 0 0 0 0 0 2.8166 3.9002 -0.3510 C 0 0 0 0 0 0 1.4903 3.4256 -0.4165 C 0 0 0 0 0 0 7.4684 8.0264 -0.1343 C 0 0 0 0 0 0 8.6029 7.8766 -0.5866 O 0 0 0 0 0 0 7.0306 9.1651 0.4372 N 0 0 0 0 0 0 7.7061 10.4042 0.5994 C 0 0 0 0 0 0 6.9112 11.5611 0.7338 C 0 0 0 0 0 0 7.5113 12.8198 0.9183 C 0 0 0 0 0 0 8.9129 12.9317 0.9818 C 0 0 0 0 0 0 9.7286 11.7806 0.8671 C 0 0 0 0 0 0 9.1145 10.5209 0.6798 C 0 0 0 0 0 0 11.2161 11.8597 0.9431 C 0 0 0 0 0 0 11.9578 10.8776 0.8883 O 0 0 0 0 0 0 11.6697 13.1195 1.0814 O 0 0 0 0 0 0 13.0656 13.3465 1.1635 C 0 0 0 0 0 0 7.9811 4.8729 -0.1019 N 0 0 0 0 0 0 -2.3916 0.6779 -1.4759 H 0 0 0 0 0 0 -2.3258 -0.8354 -0.5730 H 0 0 0 0 0 0 -2.4861 0.6974 0.2839 H 0 0 0 0 0 0 -0.0378 -0.1782 -1.3436 H 0 0 0 0 0 0 -0.1326 -0.1585 0.4233 H 0 0 0 0 0 0 2.0681 0.0516 -0.3465 H 0 0 0 0 0 0 4.3811 0.8421 -0.2319 H 0 0 0 0 0 0 6.0069 2.6819 -0.1647 H 0 0 0 0 0 0 0.6825 4.1403 -0.4677 H 0 0 0 0 0 0 6.0650 9.1545 0.7225 H 0 0 0 0 0 0 5.8339 11.4961 0.6871 H 0 0 0 0 0 0 6.8955 13.7026 1.0117 H 0 0 0 0 0 0 9.3508 13.9092 1.1250 H 0 0 0 0 0 0 9.7429 9.6446 0.6068 H 0 0 0 0 0 0 13.2635 14.4127 1.2713 H 0 0 0 0 0 0 13.4929 12.8309 2.0245 H 0 0 0 0 0 0 13.5697 12.9950 0.2622 H 0 0 0 0 0 0 8.0865 3.9565 -0.5094 H 0 0 0 0 0 0 8.7883 5.4751 -0.2422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00891618 > 28.0322 > 7.35192e-05 > 1 > ZINC00891618-754 $$$$ ZINC00892161 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.5298 4.9550 -1.2850 C 0 0 0 0 0 0 7.8494 3.5774 -0.9439 N 0 0 0 0 0 0 7.0245 2.5204 -0.7954 C 0 0 0 0 0 0 7.6485 1.3921 -0.4572 N 0 0 0 0 0 0 8.9835 1.7189 -0.4020 N 0 0 0 0 0 0 9.0528 3.0186 -0.7017 C 0 0 0 0 0 0 10.5493 3.9482 -0.7837 S 0 0 0 0 0 0 11.7369 2.6356 -0.3278 C 0 0 0 0 0 0 13.1995 3.0801 -0.2820 C 0 0 0 0 0 0 14.0513 2.2794 0.0933 O 0 0 0 0 0 0 13.4551 4.3425 -0.6629 N 0 0 0 0 0 0 14.6771 5.0672 -0.7331 C 0 0 0 0 0 0 15.9535 4.4988 -0.4961 C 0 0 0 0 0 0 17.1144 5.2908 -0.5917 C 0 0 0 0 0 0 17.0160 6.6540 -0.9264 C 0 0 0 0 0 0 15.7526 7.2250 -1.1675 C 0 0 0 0 0 0 14.5891 6.4373 -1.0730 C 0 0 0 0 0 0 13.0519 7.1696 -1.3788 Cl 0 0 0 0 0 0 5.5433 2.6086 -0.9531 C 0 0 0 0 0 0 4.8386 2.8432 0.3863 C 0 0 0 0 0 0 3.3632 2.9524 0.2185 C 0 0 0 0 0 0 2.5421 1.9254 0.5007 N 0 0 0 0 0 0 2.8338 1.0286 0.8548 H 0 0 0 0 0 0 1.2553 2.3494 0.2182 C 0 0 0 0 0 0 -0.0144 1.7525 0.3057 C 0 0 0 0 0 0 -1.1458 2.4998 -0.0800 C 0 0 0 0 0 0 -0.9969 3.8241 -0.5455 C 0 0 0 0 0 0 0.2838 4.4127 -0.6295 C 0 0 0 0 0 0 1.4300 3.6857 -0.2489 C 0 0 0 0 0 0 2.7676 4.0471 -0.2476 N 0 0 0 0 0 0 8.2745 5.6342 -0.8701 H 0 0 0 0 0 0 7.5111 5.0678 -2.3691 H 0 0 0 0 0 0 6.5578 5.2332 -0.8776 H 0 0 0 0 0 0 11.4720 2.2375 0.6524 H 0 0 0 0 0 0 11.6546 1.8130 -1.0391 H 0 0 0 0 0 0 12.6300 4.8706 -0.9170 H 0 0 0 0 0 0 16.0742 3.4572 -0.2417 H 0 0 0 0 0 0 18.0826 4.8470 -0.4078 H 0 0 0 0 0 0 17.9078 7.2600 -0.9993 H 0 0 0 0 0 0 15.6729 8.2704 -1.4264 H 0 0 0 0 0 0 5.1871 1.6795 -1.3991 H 0 0 0 0 0 0 5.2913 3.3988 -1.6605 H 0 0 0 0 0 0 5.2025 3.7633 0.8450 H 0 0 0 0 0 0 5.0707 2.0357 1.0818 H 0 0 0 0 0 0 -0.1262 0.7399 0.6616 H 0 0 0 0 0 0 -2.1322 2.0589 -0.0198 H 0 0 0 0 0 0 -1.8690 4.3919 -0.8397 H 0 0 0 0 0 0 0.4033 5.4241 -0.9843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00892161 > -38.1081 > 7.58769e-05 > 1 > ZINC00892161-755 $$$$ ZINC00892218 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2131 4.1440 2.1975 C 0 0 0 0 0 0 2.6059 3.4629 0.9882 C 0 0 0 0 0 0 3.1841 3.6378 -0.2843 C 0 0 0 0 0 0 2.6170 3.0087 -1.4100 C 0 0 0 0 0 0 1.4684 2.2043 -1.2628 C 0 0 0 0 0 0 0.8836 2.0162 0.0128 C 0 0 0 0 0 0 1.4576 2.6578 1.1312 C 0 0 0 0 0 0 -0.2811 1.2347 0.2443 N 0 0 0 0 0 0 -0.8958 0.3342 -0.5427 C 0 0 0 0 0 0 -0.5202 0.0151 -1.6678 O 0 0 0 0 0 0 -2.1456 -0.3335 0.0315 C 0 0 0 0 0 0 -2.5294 0.0977 1.7661 S 0 0 0 0 0 0 -3.9811 -0.8718 1.9673 C 0 0 0 0 0 0 -4.6492 -0.9054 3.1193 N 0 0 0 0 0 0 -4.4161 -0.4084 3.9666 H 0 0 0 0 0 0 -5.7193 -1.7230 3.0002 N 0 0 0 0 0 0 -5.6094 -2.1336 1.7402 C 0 0 0 0 0 0 -4.5415 -1.6363 1.0386 N 0 0 0 0 0 0 -6.5957 -3.0809 1.1347 C 0 0 0 0 0 0 -6.2583 -3.3840 -0.2453 N 0 0 0 0 0 0 -6.8961 -4.1865 -1.1133 C 0 0 0 0 0 0 -8.0693 -4.8851 -0.7515 C 0 0 0 0 0 0 -8.7145 -5.7192 -1.6856 C 0 0 0 0 0 0 -8.1924 -5.8604 -2.9856 C 0 0 0 0 0 0 -7.0232 -5.1657 -3.3500 C 0 0 0 0 0 0 -6.3778 -4.3316 -2.4163 C 0 0 0 0 0 0 3.2336 3.2015 -2.7802 C 0 0 0 0 0 0 2.7560 5.1224 2.3469 H 0 0 0 0 0 0 3.0586 3.5498 3.0985 H 0 0 0 0 0 0 4.2869 4.2828 2.0680 H 0 0 0 0 0 0 4.0619 4.2579 -0.3986 H 0 0 0 0 0 0 1.0470 1.7464 -2.1447 H 0 0 0 0 0 0 1.0199 2.5322 2.1107 H 0 0 0 0 0 0 -0.7059 1.3275 1.1550 H 0 0 0 0 0 0 -2.9930 -0.0649 -0.6002 H 0 0 0 0 0 0 -2.0201 -1.4140 -0.0476 H 0 0 0 0 0 0 -6.6129 -3.9997 1.7218 H 0 0 0 0 0 0 -7.5908 -2.6375 1.1837 H 0 0 0 0 0 0 -5.4167 -2.8918 -0.5285 H 0 0 0 0 0 0 -8.4874 -4.7920 0.2392 H 0 0 0 0 0 0 -9.6111 -6.2508 -1.4030 H 0 0 0 0 0 0 -8.6875 -6.5003 -3.7020 H 0 0 0 0 0 0 -6.6194 -5.2713 -4.3462 H 0 0 0 0 0 0 -5.4816 -3.8054 -2.7112 H 0 0 0 0 0 0 2.7562 4.0367 -3.2930 H 0 0 0 0 0 0 4.3014 3.4082 -2.7038 H 0 0 0 0 0 0 3.1079 2.3065 -3.3905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00892218 > -23.8473 > 0.000152485 > 1 > ZINC00892218-756 $$$$ ZINC00892359 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0628 12.6302 -2.4055 C 0 0 0 0 0 0 0.0554 13.4476 -1.7459 C 0 0 0 0 0 0 -0.4785 14.4506 -0.7312 C 0 0 0 0 0 0 -0.6544 15.7910 -1.1366 C 0 0 0 0 0 0 -1.1389 16.7539 -0.2330 C 0 0 0 0 0 0 -1.4564 16.3797 1.0843 C 0 0 0 0 0 0 -1.2896 15.0452 1.4981 C 0 0 0 0 0 0 -0.7932 14.0695 0.5994 C 0 0 0 0 0 0 -0.6377 12.7025 0.9588 N 0 0 0 0 0 0 -0.5413 12.1237 2.1678 C 0 0 0 0 0 0 -0.5727 12.7271 3.2368 O 0 0 0 0 0 0 -0.3706 10.6049 2.1842 C 0 0 0 0 0 0 -0.1130 9.8424 0.5444 S 0 0 0 0 0 0 0.0300 8.1716 1.0643 C 0 0 0 0 0 0 -0.0589 7.6615 2.2912 N 0 0 0 0 0 0 0.1258 6.3070 2.1406 N 0 0 0 0 0 0 0.3134 6.0923 0.8316 C 0 0 0 0 0 0 0.2616 7.2436 0.1028 O 0 0 0 0 0 0 0.5545 4.8125 0.1488 C 0 0 0 0 0 0 0.6014 3.6441 0.9447 C 0 0 0 0 0 0 0.8275 2.3786 0.3695 C 0 0 0 0 0 0 0.8710 1.2246 1.1791 C 0 0 0 0 0 0 1.0975 -0.0378 0.5967 C 0 0 0 0 0 0 1.2810 -0.1501 -0.7953 C 0 0 0 0 0 0 1.2383 1.0000 -1.6074 C 0 0 0 0 0 0 1.0117 2.2657 -1.0280 C 0 0 0 0 0 0 0.9673 3.4211 -1.8309 C 0 0 0 0 0 0 0.7413 4.6887 -1.2582 C 0 0 0 0 0 0 0.7142 5.7560 -2.1139 O 0 0 0 0 0 0 -1.7630 13.2810 -2.9304 H 0 0 0 0 0 0 -0.6545 11.9274 -3.1321 H 0 0 0 0 0 0 -1.6303 12.0578 -1.6718 H 0 0 0 0 0 0 0.6137 13.9816 -2.5159 H 0 0 0 0 0 0 0.7812 12.7874 -1.2698 H 0 0 0 0 0 0 -0.4175 16.0889 -2.1476 H 0 0 0 0 0 0 -1.2695 17.7784 -0.5507 H 0 0 0 0 0 0 -1.8337 17.1146 1.7804 H 0 0 0 0 0 0 -1.5601 14.7919 2.5120 H 0 0 0 0 0 0 -0.5268 12.0607 0.1882 H 0 0 0 0 0 0 -1.2558 10.1691 2.6489 H 0 0 0 0 0 0 0.4768 10.3642 2.8274 H 0 0 0 0 0 0 0.4618 3.7197 2.0137 H 0 0 0 0 0 0 0.7314 1.3003 2.2479 H 0 0 0 0 0 0 1.1306 -0.9209 1.2186 H 0 0 0 0 0 0 1.4547 -1.1190 -1.2408 H 0 0 0 0 0 0 1.3801 0.9052 -2.6744 H 0 0 0 0 0 0 1.1074 3.3406 -2.8992 H 0 0 0 0 0 0 0.5606 6.5857 -1.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC00892359 > 4.059 > 0.000127885 > 1 > ZINC00892359-757 $$$$ ZINC00892394 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.8871 4.0919 -2.4334 C 0 0 0 0 0 0 8.3199 4.1611 -0.9636 C 0 0 0 0 0 0 8.0207 5.5153 -0.3336 C 0 0 0 0 0 0 9.0698 6.4533 -0.2348 C 0 0 0 0 0 0 8.8408 7.7293 0.3098 C 0 0 0 0 0 0 7.5550 8.0832 0.7545 C 0 0 0 0 0 0 6.4926 7.1612 0.6627 C 0 0 0 0 0 0 6.7256 5.8677 0.1330 C 0 0 0 0 0 0 5.6291 4.9809 0.0086 N 0 0 0 0 0 0 5.3759 3.9240 0.7947 C 0 0 0 0 0 0 6.1534 3.5106 1.6516 O 0 0 0 0 0 0 4.0542 3.1950 0.5634 C 0 0 0 0 0 0 2.7829 4.1849 -0.2979 S 0 0 0 0 0 0 1.4892 2.9964 -0.3219 C 0 0 0 0 0 0 0.2771 3.2883 -0.7945 N 0 0 0 0 0 0 -0.0235 4.1771 -1.1691 H 0 0 0 0 0 0 -0.5226 2.2013 -0.7005 N 0 0 0 0 0 0 0.3058 1.3058 -0.1570 C 0 0 0 0 0 0 1.5774 1.7415 0.1014 N 0 0 0 0 0 0 -0.1214 -0.0881 0.1517 C 0 0 0 0 0 0 0.8090 -0.9719 0.7544 C 0 0 0 0 0 0 0.4725 -2.3017 1.0723 C 0 0 0 0 0 0 -0.8164 -2.7831 0.7914 C 0 0 0 0 0 0 -1.7602 -1.9305 0.1944 C 0 0 0 0 0 0 -1.4250 -0.5994 -0.1239 C 0 0 0 0 0 0 -2.4018 0.1619 -0.7019 O 0 0 0 0 0 0 5.1131 7.5689 1.1517 C 0 0 0 0 0 0 6.8134 4.2470 -2.5375 H 0 0 0 0 0 0 8.3944 4.8533 -3.0265 H 0 0 0 0 0 0 8.1262 3.1191 -2.8630 H 0 0 0 0 0 0 9.3898 3.9630 -0.8932 H 0 0 0 0 0 0 7.8467 3.3650 -0.3911 H 0 0 0 0 0 0 10.0599 6.1984 -0.5833 H 0 0 0 0 0 0 9.6522 8.4389 0.3823 H 0 0 0 0 0 0 7.3910 9.0677 1.1677 H 0 0 0 0 0 0 4.8706 5.2688 -0.5904 H 0 0 0 0 0 0 3.6635 2.8762 1.5305 H 0 0 0 0 0 0 4.2612 2.2914 -0.0107 H 0 0 0 0 0 0 1.8072 -0.6272 0.9817 H 0 0 0 0 0 0 1.2048 -2.9502 1.5318 H 0 0 0 0 0 0 -1.0828 -3.8020 1.0322 H 0 0 0 0 0 0 -2.7527 -2.2985 -0.0224 H 0 0 0 0 0 0 -2.0828 1.0449 -0.8697 H 0 0 0 0 0 0 4.7789 6.8951 1.9414 H 0 0 0 0 0 0 5.1151 8.5815 1.5552 H 0 0 0 0 0 0 4.3916 7.5324 0.3356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00892394 > 6.04975 > 9.42495e-05 > 1 > ZINC00892394-758 $$$$ ZINC00893688 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.7897 4.0002 0.5431 C 0 0 0 0 0 0 1.7874 2.5001 0.3341 C 0 0 0 0 0 0 1.4352 1.9605 -0.9185 C 0 0 0 0 0 0 1.4337 0.5664 -1.1172 C 0 0 0 0 0 0 1.7820 -0.3080 -0.0591 C 0 0 0 0 0 0 2.1439 0.2419 1.1896 C 0 0 0 0 0 0 2.1450 1.6359 1.3874 C 0 0 0 0 0 0 1.8204 -1.7250 -0.1756 N 0 0 0 0 0 0 1.3402 -2.5274 -1.1437 C 0 0 0 0 0 0 0.7279 -2.1401 -2.1353 O 0 0 0 0 0 0 1.5534 -4.0264 -0.9492 C 0 0 0 0 0 0 3.1806 -4.4597 -0.2595 S 0 0 0 0 0 0 3.0173 -6.2594 -0.1666 C 0 0 0 0 0 0 4.1911 -6.8341 0.3118 N 0 0 0 0 0 0 4.9771 -6.2459 0.5338 H 0 0 0 0 0 0 4.3537 -8.1563 0.5023 C 0 0 0 0 0 0 5.4119 -8.6022 0.9360 O 0 0 0 0 0 0 3.1918 -8.9705 0.1605 C 0 0 0 0 0 0 2.0661 -8.3919 -0.3286 C 0 0 0 0 0 0 1.9982 -6.9970 -0.4706 N 0 0 0 0 0 0 0.8455 -9.1678 -0.6388 C 0 0 0 0 0 0 0.5447 -10.3628 0.0517 C 0 0 0 0 0 0 -0.6132 -11.1000 -0.2662 C 0 0 0 0 0 0 -1.4906 -10.6557 -1.2861 C 0 0 0 0 0 0 -1.1832 -9.4655 -1.9732 C 0 0 0 0 0 0 -0.0271 -8.7266 -1.6567 C 0 0 0 0 0 0 -2.6415 -11.3129 -1.6616 O 0 0 0 0 0 0 -2.9758 -12.5171 -0.9875 C 0 0 0 0 0 0 1.0337 4.4804 -0.0789 H 0 0 0 0 0 0 1.5765 4.2502 1.5828 H 0 0 0 0 0 0 2.7635 4.4149 0.2820 H 0 0 0 0 0 0 1.1657 2.6120 -1.7373 H 0 0 0 0 0 0 1.1670 0.1971 -2.0956 H 0 0 0 0 0 0 2.4210 -0.3998 2.0130 H 0 0 0 0 0 0 2.4220 2.0383 2.3511 H 0 0 0 0 0 0 2.2646 -2.2094 0.5878 H 0 0 0 0 0 0 0.7686 -4.4076 -0.2954 H 0 0 0 0 0 0 1.4347 -4.5289 -1.9102 H 0 0 0 0 0 0 3.2588 -10.0394 0.2947 H 0 0 0 0 0 0 1.1883 -10.7200 0.8412 H 0 0 0 0 0 0 -0.8065 -12.0040 0.2901 H 0 0 0 0 0 0 -1.8431 -9.1168 -2.7539 H 0 0 0 0 0 0 0.1879 -7.8202 -2.2033 H 0 0 0 0 0 0 -3.9051 -12.9124 -1.3975 H 0 0 0 0 0 0 -2.2057 -13.2774 -1.1242 H 0 0 0 0 0 0 -3.1320 -12.3469 0.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00893688 > -34.313 > 6.27584e-05 > 1 > ZINC00893688-759 $$$$ ZINC00893688 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0414 3.9630 -0.1973 C 0 0 0 0 0 0 1.4473 2.5039 -0.1878 C 0 0 0 0 0 0 2.8080 2.1479 -0.1060 C 0 0 0 0 0 0 3.1892 0.7923 -0.1007 C 0 0 0 0 0 0 2.2095 -0.2267 -0.1842 C 0 0 0 0 0 0 0.8484 0.1385 -0.2596 C 0 0 0 0 0 0 0.4680 1.4942 -0.2651 C 0 0 0 0 0 0 2.5051 -1.6171 -0.1717 N 0 0 0 0 0 0 3.6753 -2.2615 -0.3271 C 0 0 0 0 0 0 4.7556 -1.7108 -0.5240 O 0 0 0 0 0 0 3.6286 -3.7858 -0.2580 C 0 0 0 0 0 0 1.9500 -4.4935 -0.1383 S 0 0 0 0 0 0 2.3012 -6.2352 -0.1649 C 0 0 0 0 0 0 3.5688 -6.6098 -0.1085 N 0 0 0 0 0 0 5.1835 -9.2799 -0.0376 H 0 0 0 0 0 0 3.8028 -7.9237 -0.1203 C 0 0 0 0 0 0 5.0946 -8.3429 -0.0565 O 0 0 0 0 0 0 2.7646 -8.8561 -0.1935 C 0 0 0 0 0 0 1.4559 -8.3427 -0.2502 C 0 0 0 0 0 0 1.2387 -7.0172 -0.2300 N 0 0 0 0 0 0 0.2574 -9.2074 -0.3343 C 0 0 0 0 0 0 0.3148 -10.4796 -0.9480 C 0 0 0 0 0 0 -0.8217 -11.3102 -1.0202 C 0 0 0 0 0 0 -2.0559 -10.8839 -0.4733 C 0 0 0 0 0 0 -2.1198 -9.6179 0.1376 C 0 0 0 0 0 0 -0.9810 -8.7919 0.2055 C 0 0 0 0 0 0 -3.2155 -11.6265 -0.4965 O 0 0 0 0 0 0 -3.1840 -12.9001 -1.1235 C 0 0 0 0 0 0 1.0233 4.3411 -1.2197 H 0 0 0 0 0 0 0.0499 4.0955 0.2365 H 0 0 0 0 0 0 1.7436 4.5656 0.3797 H 0 0 0 0 0 0 3.5697 2.9117 -0.0456 H 0 0 0 0 0 0 4.2409 0.5622 -0.0260 H 0 0 0 0 0 0 0.0810 -0.6195 -0.3193 H 0 0 0 0 0 0 -0.5786 1.7539 -0.3294 H 0 0 0 0 0 0 1.7169 -2.2403 -0.0690 H 0 0 0 0 0 0 4.1192 -4.1834 -1.1470 H 0 0 0 0 0 0 4.2163 -4.1085 0.6019 H 0 0 0 0 0 0 2.9454 -9.9191 -0.1908 H 0 0 0 0 0 0 1.2395 -10.8242 -1.3848 H 0 0 0 0 0 0 -0.7210 -12.2696 -1.5038 H 0 0 0 0 0 0 -3.0546 -9.2760 0.5576 H 0 0 0 0 0 0 -1.0575 -7.8232 0.6784 H 0 0 0 0 0 0 -4.1732 -13.3542 -1.0647 H 0 0 0 0 0 0 -2.9214 -12.8185 -2.1791 H 0 0 0 0 0 0 -2.4831 -13.5720 -0.6264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 39 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00893688 > -137.228 > 9.61156e-05 > 1 > ZINC00893688-760 $$$$ ZINC00893688 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0414 3.9630 -0.1973 C 0 0 0 0 0 0 1.4473 2.5039 -0.1878 C 0 0 0 0 0 0 2.8080 2.1479 -0.1060 C 0 0 0 0 0 0 3.1892 0.7923 -0.1007 C 0 0 0 0 0 0 2.2095 -0.2267 -0.1842 C 0 0 0 0 0 0 0.8484 0.1385 -0.2596 C 0 0 0 0 0 0 0.4680 1.4942 -0.2651 C 0 0 0 0 0 0 2.5051 -1.6171 -0.1717 N 0 0 0 0 0 0 3.6753 -2.2615 -0.3271 C 0 0 0 0 0 0 4.7556 -1.7108 -0.5240 O 0 0 0 0 0 0 3.6286 -3.7858 -0.2580 C 0 0 0 0 0 0 1.9500 -4.4935 -0.1383 S 0 0 0 0 0 0 2.3012 -6.2352 -0.1649 C 0 0 0 0 0 0 3.5688 -6.6098 -0.1085 N 0 0 0 0 0 0 5.1835 -9.2799 -0.0376 H 0 0 0 0 0 0 3.8028 -7.9237 -0.1203 C 0 0 0 0 0 0 5.0946 -8.3429 -0.0565 O 0 0 0 0 0 0 2.7646 -8.8561 -0.1935 C 0 0 0 0 0 0 1.4559 -8.3427 -0.2502 C 0 0 0 0 0 0 1.2387 -7.0172 -0.2300 N 0 0 0 0 0 0 0.2574 -9.2074 -0.3343 C 0 0 0 0 0 0 0.3148 -10.4796 -0.9480 C 0 0 0 0 0 0 -0.8217 -11.3102 -1.0202 C 0 0 0 0 0 0 -2.0559 -10.8839 -0.4733 C 0 0 0 0 0 0 -2.1198 -9.6179 0.1376 C 0 0 0 0 0 0 -0.9810 -8.7919 0.2055 C 0 0 0 0 0 0 -3.2155 -11.6265 -0.4965 O 0 0 0 0 0 0 -3.1840 -12.9001 -1.1235 C 0 0 0 0 0 0 1.0233 4.3411 -1.2197 H 0 0 0 0 0 0 0.0499 4.0955 0.2365 H 0 0 0 0 0 0 1.7436 4.5656 0.3797 H 0 0 0 0 0 0 3.5697 2.9117 -0.0456 H 0 0 0 0 0 0 4.2409 0.5622 -0.0260 H 0 0 0 0 0 0 0.0810 -0.6195 -0.3193 H 0 0 0 0 0 0 -0.5786 1.7539 -0.3294 H 0 0 0 0 0 0 1.7169 -2.2403 -0.0690 H 0 0 0 0 0 0 4.1192 -4.1834 -1.1470 H 0 0 0 0 0 0 4.2163 -4.1085 0.6019 H 0 0 0 0 0 0 2.9454 -9.9191 -0.1908 H 0 0 0 0 0 0 1.2395 -10.8242 -1.3848 H 0 0 0 0 0 0 -0.7210 -12.2696 -1.5038 H 0 0 0 0 0 0 -3.0546 -9.2760 0.5576 H 0 0 0 0 0 0 -1.0575 -7.8232 0.6784 H 0 0 0 0 0 0 -4.1732 -13.3542 -1.0647 H 0 0 0 0 0 0 -2.9214 -12.8185 -2.1791 H 0 0 0 0 0 0 -2.4831 -13.5720 -0.6264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 39 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00893688 > -137.228 > 9.61156e-05 > 1 > ZINC00893688-761 $$$$ ZINC00896727 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2206 2.3401 -4.0384 C 0 0 0 0 0 0 0.1158 0.9381 -3.8425 N 0 0 0 0 0 0 0.6332 0.0471 -4.7204 C 0 0 0 0 0 0 0.7690 -1.1746 -4.1910 N 0 0 0 0 0 0 0.3401 -1.0779 -2.8904 N 0 0 0 0 0 0 -0.0290 0.1923 -2.7296 C 0 0 0 0 0 0 -0.6605 0.8682 -1.2267 S 0 0 0 0 0 0 -0.4143 -0.5753 -0.1312 C 0 0 0 0 0 0 -0.8252 -0.3556 1.3252 C 0 0 0 0 0 0 -0.5498 -1.2215 2.1508 O 0 0 0 0 0 0 -1.4718 0.7908 1.5945 N 0 0 0 0 0 0 -1.9807 1.2801 2.8193 C 0 0 0 0 0 0 -1.9226 0.6296 3.9845 N 0 0 0 0 0 0 -2.5066 1.3512 5.0268 C 0 0 0 0 0 0 -3.0122 2.5645 4.6315 C 0 0 0 0 0 0 -2.7716 2.8460 2.9277 S 0 0 0 0 0 0 0.9958 0.3315 -6.1104 C 0 0 0 0 0 0 1.7925 1.4610 -6.4020 C 0 0 0 0 0 0 2.1308 1.7783 -7.7324 C 0 0 0 0 0 0 2.9217 2.9110 -8.0162 C 0 0 0 0 0 0 3.2533 3.2242 -9.3489 C 0 0 0 0 0 0 2.7963 2.4068 -10.4008 C 0 0 0 0 0 0 2.0075 1.2735 -10.1223 C 0 0 0 0 0 0 1.6728 0.9557 -8.7898 C 0 0 0 0 0 0 0.8893 -0.1796 -8.5030 C 0 0 0 0 0 0 0.5571 -0.5005 -7.1725 C 0 0 0 0 0 0 -0.1891 -1.6233 -6.9457 O 0 0 0 0 0 0 0.6112 2.9658 -3.7147 H 0 0 0 0 0 0 -0.4357 2.5376 -5.0887 H 0 0 0 0 0 0 -1.1078 2.6000 -3.4609 H 0 0 0 0 0 0 -0.9805 -1.4237 -0.5173 H 0 0 0 0 0 0 0.6381 -0.8617 -0.1471 H 0 0 0 0 0 0 -1.6004 1.3917 0.7953 H 0 0 0 0 0 0 -2.5175 0.9224 6.0190 H 0 0 0 0 0 0 -3.5095 3.3048 5.2393 H 0 0 0 0 0 0 2.1479 2.0861 -5.5967 H 0 0 0 0 0 0 3.2788 3.5443 -7.2172 H 0 0 0 0 0 0 3.8600 4.0919 -9.5649 H 0 0 0 0 0 0 3.0522 2.6474 -11.4227 H 0 0 0 0 0 0 1.6631 0.6500 -10.9349 H 0 0 0 0 0 0 0.5436 -0.8175 -9.3036 H 0 0 0 0 0 0 -0.1310 -1.9242 -6.0449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC00896727 > -7.10528 > 0.000135939 > 1 > ZINC00896727-762 $$$$ ZINC00899278 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.3957 -0.0691 -3.7465 C 0 0 0 0 0 0 0.5215 1.0033 -3.3940 N 0 0 0 0 0 0 1.1630 1.8827 -4.1968 C 0 0 0 0 0 0 1.9605 2.7131 -3.5175 N 0 0 0 0 0 0 1.8200 2.3785 -2.1918 N 0 0 0 0 0 0 0.9573 1.3637 -2.1712 C 0 0 0 0 0 0 0.4091 0.5465 -0.7058 S 0 0 0 0 0 0 1.4482 1.4193 0.5199 C 0 0 0 0 0 0 1.2659 0.9538 1.9650 C 0 0 0 0 0 0 2.0335 1.3750 2.8259 O 0 0 0 0 0 0 0.2603 0.0914 2.1967 N 0 0 0 0 0 0 -0.1616 -0.5183 3.4092 C 0 0 0 0 0 0 -1.0313 -1.6254 3.3039 C 0 0 0 0 0 0 -1.5050 -2.2756 4.4600 C 0 0 0 0 0 0 -1.1186 -1.8199 5.7336 C 0 0 0 0 0 0 -0.2606 -0.7113 5.8501 C 0 0 0 0 0 0 0.2148 -0.0592 4.6955 C 0 0 0 0 0 0 -1.7005 -2.6162 7.1481 Cl 0 0 0 0 0 0 1.0368 1.9495 -5.6510 C 0 0 0 0 0 0 2.1967 1.9836 -6.4541 C 0 0 0 0 0 0 2.0882 2.0416 -7.8573 C 0 0 0 0 0 0 0.8197 2.0721 -8.4658 C 0 0 0 0 0 0 -0.3432 2.0472 -7.6706 C 0 0 0 0 0 0 -0.2338 1.9873 -6.2669 C 0 0 0 0 0 0 0.7288 2.1284 -9.8242 O 0 0 0 0 0 0 -1.4232 0.2839 -3.6587 H 0 0 0 0 0 0 -0.2143 -0.4055 -4.7674 H 0 0 0 0 0 0 -0.2528 -0.9212 -3.0818 H 0 0 0 0 0 0 2.4983 1.2946 0.2524 H 0 0 0 0 0 0 1.2342 2.4879 0.4795 H 0 0 0 0 0 0 -0.2271 -0.1890 1.3580 H 0 0 0 0 0 0 -1.3395 -1.9913 2.3354 H 0 0 0 0 0 0 -2.1660 -3.1252 4.3726 H 0 0 0 0 0 0 0.0327 -0.3578 6.8275 H 0 0 0 0 0 0 0.8620 0.7949 4.8259 H 0 0 0 0 0 0 3.1730 1.9675 -5.9906 H 0 0 0 0 0 0 2.9799 2.0669 -8.4671 H 0 0 0 0 0 0 -1.3226 2.0769 -8.1251 H 0 0 0 0 0 0 -1.1283 1.9797 -5.6620 H 0 0 0 0 0 0 -0.1552 2.1870 -10.1513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00899278 > -9.42692 > 0.000118463 > 1 > ZINC00899278-763 $$$$ ZINC00899280 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7855 -7.2880 -2.1587 C 0 0 0 0 0 0 4.0087 -7.4158 -0.7270 N 0 0 0 0 0 0 4.4572 -8.4778 -0.0197 C 0 0 0 0 0 0 4.5037 -8.2386 1.2947 N 0 0 0 0 0 0 4.0850 -6.9401 1.4616 N 0 0 0 0 0 0 3.8062 -6.4965 0.2368 C 0 0 0 0 0 0 3.2293 -4.8696 -0.1314 S 0 0 0 0 0 0 3.1026 -4.2131 1.5708 C 0 0 0 0 0 0 2.6003 -2.7720 1.6700 C 0 0 0 0 0 0 2.3670 -2.3010 2.7796 O 0 0 0 0 0 0 2.4389 -2.1108 0.5101 N 0 0 0 0 0 0 1.9951 -0.7828 0.2653 C 0 0 0 0 0 0 1.9255 0.2228 1.2578 C 0 0 0 0 0 0 1.4883 1.5190 0.9250 C 0 0 0 0 0 0 1.1181 1.8437 -0.3938 C 0 0 0 0 0 0 1.1966 0.8391 -1.3887 C 0 0 0 0 0 0 1.6341 -0.4584 -1.0589 C 0 0 0 0 0 0 0.7029 3.1364 -0.6257 O 0 0 0 0 0 0 0.3096 3.4884 -1.9438 C 0 0 0 0 0 0 4.8502 -9.7666 -0.5850 C 0 0 0 0 0 0 4.3282 -10.9591 -0.0401 C 0 0 0 0 0 0 4.6945 -12.2074 -0.5803 C 0 0 0 0 0 0 5.5895 -12.2713 -1.6644 C 0 0 0 0 0 0 6.1218 -11.0855 -2.2085 C 0 0 0 0 0 0 5.7534 -9.8371 -1.6686 C 0 0 0 0 0 0 5.9358 -13.4852 -2.1775 O 0 0 0 0 0 0 4.6593 -6.8346 -2.6265 H 0 0 0 0 0 0 3.6020 -8.2657 -2.6045 H 0 0 0 0 0 0 2.9132 -6.6628 -2.3498 H 0 0 0 0 0 0 4.0806 -4.2636 2.0507 H 0 0 0 0 0 0 2.4305 -4.8473 2.1502 H 0 0 0 0 0 0 2.6280 -2.6778 -0.3033 H 0 0 0 0 0 0 2.2074 0.0305 2.2818 H 0 0 0 0 0 0 1.4377 2.2764 1.6934 H 0 0 0 0 0 0 0.9269 1.0384 -2.4140 H 0 0 0 0 0 0 1.6840 -1.2051 -1.8375 H 0 0 0 0 0 0 0.0030 4.5342 -1.9601 H 0 0 0 0 0 0 1.1340 3.3758 -2.6491 H 0 0 0 0 0 0 -0.5391 2.8910 -2.2795 H 0 0 0 0 0 0 3.6461 -10.9149 0.7972 H 0 0 0 0 0 0 4.2911 -13.1172 -0.1592 H 0 0 0 0 0 0 6.8148 -11.1213 -3.0361 H 0 0 0 0 0 0 6.1731 -8.9321 -2.0823 H 0 0 0 0 0 0 6.5715 -13.4439 -2.8746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00899280 > -6.81915 > 0.000113282 > 1 > ZINC00899280-764 $$$$ ZINC00899290 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1642 2.5708 -1.4878 C 0 0 0 0 0 0 2.4054 2.4501 -0.0584 N 0 0 0 0 0 0 3.3294 3.0678 0.7119 C 0 0 0 0 0 0 3.2766 2.6807 1.9904 N 0 0 0 0 0 0 2.2453 1.7755 2.0728 N 0 0 0 0 0 0 1.7599 1.6764 0.8358 C 0 0 0 0 0 0 0.4082 0.6434 0.3695 S 0 0 0 0 0 0 -0.0523 0.0005 2.0178 C 0 0 0 0 0 0 -1.2477 -0.9534 2.0276 C 0 0 0 0 0 0 -1.7141 -1.3063 3.1077 O 0 0 0 0 0 0 -1.7094 -1.3489 0.8302 N 0 0 0 0 0 0 -2.7798 -2.2131 0.4791 C 0 0 0 0 0 0 -3.5921 -2.8979 1.4148 C 0 0 0 0 0 0 -4.6307 -3.7363 0.9705 C 0 0 0 0 0 0 -4.8646 -3.8973 -0.4064 C 0 0 0 0 0 0 -4.0595 -3.2206 -1.3416 C 0 0 0 0 0 0 -3.0097 -2.3729 -0.9068 C 0 0 0 0 0 0 -2.1781 -1.6776 -1.7637 O 0 0 0 0 0 0 -2.3826 -1.8205 -3.1616 C 0 0 0 0 0 0 4.3043 4.0492 0.2414 C 0 0 0 0 0 0 5.6681 3.8954 0.5698 C 0 0 0 0 0 0 6.6182 4.8316 0.1169 C 0 0 0 0 0 0 6.2097 5.9304 -0.6617 C 0 0 0 0 0 0 4.8486 6.0958 -0.9865 C 0 0 0 0 0 0 3.8991 5.1577 -0.5346 C 0 0 0 0 0 0 7.1387 6.8289 -1.0933 O 0 0 0 0 0 0 1.3692 3.2951 -1.6650 H 0 0 0 0 0 0 3.0699 2.8931 -2.0015 H 0 0 0 0 0 0 1.8674 1.6072 -1.9024 H 0 0 0 0 0 0 0.8005 -0.5226 2.4517 H 0 0 0 0 0 0 -0.2811 0.8387 2.6771 H 0 0 0 0 0 0 -1.2232 -0.9533 0.0366 H 0 0 0 0 0 0 -3.4410 -2.7999 2.4786 H 0 0 0 0 0 0 -5.2469 -4.2555 1.6904 H 0 0 0 0 0 0 -5.6627 -4.5417 -0.7458 H 0 0 0 0 0 0 -4.2695 -3.3703 -2.3890 H 0 0 0 0 0 0 -3.3743 -1.4752 -3.4570 H 0 0 0 0 0 0 -1.6509 -1.2145 -3.6957 H 0 0 0 0 0 0 -2.2488 -2.8551 -3.4806 H 0 0 0 0 0 0 5.9849 3.0568 1.1736 H 0 0 0 0 0 0 7.6612 4.7083 0.3710 H 0 0 0 0 0 0 4.5212 6.9383 -1.5777 H 0 0 0 0 0 0 2.8558 5.2952 -0.7770 H 0 0 0 0 0 0 6.7780 7.5577 -1.5736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00899290 > -10.9202 > 9.03488e-05 > 1 > ZINC00899290-765 $$$$ ZINC00899306 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.3878 0.5787 2.0554 C 0 0 0 0 0 0 -2.6822 0.6002 3.4010 C 0 0 0 0 0 0 -3.3956 1.0133 4.5447 C 0 0 0 0 0 0 -2.7679 1.0350 5.8025 C 0 0 0 0 0 0 -1.4195 0.6543 5.9217 C 0 0 0 0 0 0 -0.6882 0.2440 4.7878 C 0 0 0 0 0 0 -1.3298 0.1944 3.5213 C 0 0 0 0 0 0 -0.6357 -0.1810 2.3444 N 0 0 0 0 0 0 -0.1483 -1.3975 2.0549 C 0 0 0 0 0 0 -0.1142 -2.3314 2.8525 O 0 0 0 0 0 0 0.4144 -1.5874 0.6484 C 0 0 0 0 0 0 -0.3292 -0.4867 -0.6054 S 0 0 0 0 0 0 0.5264 -1.0741 -2.0318 C 0 0 0 0 0 0 1.5773 -1.8921 -1.9972 N 0 0 0 0 0 0 1.9358 -2.0834 -3.3103 N 0 0 0 0 0 0 1.0823 -1.3560 -4.0382 C 0 0 0 0 0 0 0.1659 -0.7137 -3.2787 N 0 0 0 0 0 0 -0.9381 0.1403 -3.6883 C 0 0 0 0 0 0 1.1643 -1.2984 -5.4959 C 0 0 0 0 0 0 1.2594 -2.4936 -6.2401 C 0 0 0 0 0 0 1.3328 -2.4515 -7.6461 C 0 0 0 0 0 0 1.3177 -1.2142 -8.3163 C 0 0 0 0 0 0 1.2317 -0.0159 -7.5800 C 0 0 0 0 0 0 1.1565 -0.0590 -6.1735 C 0 0 0 0 0 0 1.3896 -1.1875 -9.6768 O 0 0 0 0 0 0 0.7770 -0.1192 4.9640 C 0 0 0 0 0 0 -3.3473 -0.4216 1.6226 H 0 0 0 0 0 0 -4.4370 0.8585 2.1504 H 0 0 0 0 0 0 -2.9141 1.2759 1.3643 H 0 0 0 0 0 0 -4.4305 1.3124 4.4657 H 0 0 0 0 0 0 -3.3196 1.3481 6.6770 H 0 0 0 0 0 0 -0.9457 0.6838 6.8920 H 0 0 0 0 0 0 -0.7042 0.4450 1.5569 H 0 0 0 0 0 0 0.2588 -2.6252 0.3503 H 0 0 0 0 0 0 1.4917 -1.4237 0.6875 H 0 0 0 0 0 0 -0.6280 1.1844 -3.6481 H 0 0 0 0 0 0 -1.2539 -0.1053 -4.7022 H 0 0 0 0 0 0 -1.7921 -0.0042 -3.0262 H 0 0 0 0 0 0 1.2783 -3.4458 -5.7290 H 0 0 0 0 0 0 1.4049 -3.3701 -8.2107 H 0 0 0 0 0 0 1.2259 0.9404 -8.0820 H 0 0 0 0 0 0 1.1019 0.8629 -5.6137 H 0 0 0 0 0 0 1.4129 -0.3187 -10.0463 H 0 0 0 0 0 0 1.3769 0.2435 4.1298 H 0 0 0 0 0 0 1.1841 0.3170 5.8760 H 0 0 0 0 0 0 0.8906 -1.2015 5.0289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00899306 > -10.1279 > 6.14723e-05 > 1 > ZINC00899306-766 $$$$ ZINC00899313 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.8421 7.9552 3.0391 C 0 0 0 0 0 0 3.9024 7.5222 1.5840 C 0 0 0 0 0 0 4.5158 8.3864 0.6542 C 0 0 0 0 0 0 4.5843 8.0370 -0.7043 C 0 0 0 0 0 0 4.0395 6.8197 -1.1454 C 0 0 0 0 0 0 3.4309 5.9320 -0.2273 C 0 0 0 0 0 0 3.3591 6.2848 1.1469 C 0 0 0 0 0 0 2.6970 5.3268 2.1341 C 0 0 0 0 0 0 2.8369 4.7058 -0.6363 N 0 0 0 0 0 0 3.0554 3.9557 -1.7302 C 0 0 0 0 0 0 3.8512 4.2359 -2.6228 O 0 0 0 0 0 0 2.2433 2.6651 -1.8395 C 0 0 0 0 0 0 1.4083 2.1539 -0.2948 S 0 0 0 0 0 0 0.6674 0.6553 -0.8597 C 0 0 0 0 0 0 0.6759 0.2385 -2.1250 N 0 0 0 0 0 0 -0.0114 -0.9519 -2.1233 N 0 0 0 0 0 0 -0.3938 -1.1581 -0.8591 C 0 0 0 0 0 0 0.0236 -0.1810 -0.0224 N 0 0 0 0 0 0 -0.1582 -0.0566 1.4154 C 0 0 0 0 0 0 -1.1708 -2.3323 -0.4686 C 0 0 0 0 0 0 -0.7495 -3.6172 -0.8722 C 0 0 0 0 0 0 -1.4865 -4.7574 -0.4968 C 0 0 0 0 0 0 -2.6526 -4.6194 0.2789 C 0 0 0 0 0 0 -3.0847 -3.3391 0.6785 C 0 0 0 0 0 0 -2.3457 -2.1992 0.3041 C 0 0 0 0 0 0 -3.3566 -5.7304 0.6350 O 0 0 0 0 0 0 2.8141 7.9427 3.4019 H 0 0 0 0 0 0 4.4442 7.2914 3.6599 H 0 0 0 0 0 0 4.2241 8.9680 3.1700 H 0 0 0 0 0 0 4.9359 9.3285 0.9759 H 0 0 0 0 0 0 5.0499 8.7055 -1.4134 H 0 0 0 0 0 0 4.0924 6.5919 -2.1993 H 0 0 0 0 0 0 3.0615 4.3101 1.9850 H 0 0 0 0 0 0 2.8957 5.5729 3.1751 H 0 0 0 0 0 0 1.6164 5.3312 1.9905 H 0 0 0 0 0 0 2.2031 4.2825 0.0240 H 0 0 0 0 0 0 2.9126 1.8675 -2.1647 H 0 0 0 0 0 0 1.5004 2.7985 -2.6266 H 0 0 0 0 0 0 -1.0276 0.5674 1.6219 H 0 0 0 0 0 0 -0.3006 -1.0380 1.8677 H 0 0 0 0 0 0 0.7231 0.3975 1.8688 H 0 0 0 0 0 0 0.1416 -3.7271 -1.4740 H 0 0 0 0 0 0 -1.1587 -5.7388 -0.8083 H 0 0 0 0 0 0 -3.9816 -3.2191 1.2682 H 0 0 0 0 0 0 -2.6876 -1.2196 0.6036 H 0 0 0 0 0 0 -4.1470 -5.5493 1.1191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00899313 > -9.64957 > 7.00717e-05 > 1 > ZINC00899313-767 $$$$ ZINC00899332 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2185 5.0016 -1.4842 C 0 0 0 0 0 0 0.1868 3.5273 -1.5278 C 0 0 0 0 0 0 0.8216 3.2026 -0.3000 O 0 0 0 0 0 0 1.2650 1.9116 -0.1130 C 0 0 0 0 0 0 1.8773 1.6204 1.1208 C 0 0 0 0 0 0 2.3618 0.3293 1.4038 C 0 0 0 0 0 0 2.2351 -0.7052 0.4472 C 0 0 0 0 0 0 1.6309 -0.4146 -0.7935 C 0 0 0 0 0 0 1.1466 0.8779 -1.0736 C 0 0 0 0 0 0 2.7092 -2.0307 0.6434 N 0 0 0 0 0 0 3.0857 -2.6600 1.7707 C 0 0 0 0 0 0 3.0714 -2.1546 2.8897 O 0 0 0 0 0 0 3.5506 -4.1092 1.6216 C 0 0 0 0 0 0 3.3486 -4.8150 -0.0534 S 0 0 0 0 0 0 3.9747 -6.4375 0.2475 C 0 0 0 0 0 0 4.4765 -6.8501 1.4105 N 0 0 0 0 0 0 4.8487 -8.1574 1.2061 N 0 0 0 0 0 0 4.5543 -8.4324 -0.0685 C 0 0 0 0 0 0 3.9865 -7.3856 -0.7097 N 0 0 0 0 0 0 3.4992 -7.2948 -2.0772 C 0 0 0 0 0 0 4.8266 -9.7406 -0.6596 C 0 0 0 0 0 0 4.4097 -10.9117 0.0082 C 0 0 0 0 0 0 4.6607 -12.1784 -0.5545 C 0 0 0 0 0 0 5.3355 -12.2821 -1.7850 C 0 0 0 0 0 0 5.7628 -11.1178 -2.4539 C 0 0 0 0 0 0 5.5095 -9.8509 -1.8911 C 0 0 0 0 0 0 5.5723 -13.5135 -2.3183 O 0 0 0 0 0 0 -0.9059 5.1921 -0.6598 H 0 0 0 0 0 0 0.6536 5.6413 -1.3472 H 0 0 0 0 0 0 -0.7121 5.2994 -2.4092 H 0 0 0 0 0 0 0.8665 3.3585 -2.3644 H 0 0 0 0 0 0 -0.6993 2.9076 -1.6743 H 0 0 0 0 0 0 1.9783 2.4002 1.8612 H 0 0 0 0 0 0 2.8321 0.1632 2.3610 H 0 0 0 0 0 0 1.5271 -1.1839 -1.5444 H 0 0 0 0 0 0 0.6881 1.0507 -2.0346 H 0 0 0 0 0 0 2.7360 -2.6231 -0.1735 H 0 0 0 0 0 0 4.6014 -4.1580 1.9094 H 0 0 0 0 0 0 2.9962 -4.7188 2.3363 H 0 0 0 0 0 0 4.2722 -6.8642 -2.7136 H 0 0 0 0 0 0 3.2295 -8.2822 -2.4520 H 0 0 0 0 0 0 2.6102 -6.6652 -2.1195 H 0 0 0 0 0 0 3.8974 -10.8368 0.9570 H 0 0 0 0 0 0 4.3386 -13.0717 -0.0388 H 0 0 0 0 0 0 6.2876 -11.1841 -3.3955 H 0 0 0 0 0 0 5.8490 -8.9624 -2.4025 H 0 0 0 0 0 0 6.0658 -13.4985 -3.1234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00899332 > -8.52832 > 0.000115073 > 1 > ZINC00899332-768 $$$$ ZINC00900698 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.0754 1.6671 1.0573 C 0 0 0 0 0 0 3.5737 1.9735 1.0199 C 0 0 1 0 0 0 3.3019 2.4835 1.9458 H 0 0 0 0 0 0 3.1822 2.8848 -0.1697 C 0 0 0 0 0 0 1.6442 3.0105 -0.3567 C 0 0 2 0 0 0 1.2571 3.6293 0.4532 H 0 0 0 0 0 0 1.0192 1.7031 -0.1908 N 0 0 0 0 0 0 1.5173 0.6420 0.4419 C 0 0 0 0 0 0 0.7104 -0.3992 0.5031 N 0 0 0 0 0 0 -0.3757 0.1535 -0.1341 C 0 0 0 0 0 0 -0.2536 1.4184 -0.5507 N 0 0 0 0 0 0 -1.6402 -0.6420 -0.3396 C 0 0 0 0 0 0 -2.5751 -0.2129 -1.0174 O 0 0 0 0 0 0 -1.6160 -1.8294 0.2860 N 0 0 0 0 0 0 -2.5790 -2.8751 0.3123 C 0 0 0 0 0 0 -3.9540 -2.6407 0.0655 C 0 0 0 0 0 0 -4.8833 -3.6952 0.1285 C 0 0 0 0 0 0 -4.4532 -4.9950 0.4464 C 0 0 0 0 0 0 -3.0919 -5.2382 0.7029 C 0 0 0 0 0 0 -2.1498 -4.1882 0.6412 C 0 0 0 0 0 0 -0.6833 -4.5048 0.9192 C 0 0 0 0 0 0 -0.1542 -3.8830 2.2030 C 0 0 0 0 0 0 1.0909 -3.2188 2.2055 C 0 0 0 0 0 0 1.5807 -2.6342 3.3896 C 0 0 0 0 0 0 0.8309 -2.7149 4.5784 C 0 0 0 0 0 0 -0.4088 -3.3822 4.5831 C 0 0 0 0 0 0 -0.8992 -3.9665 3.3994 C 0 0 0 0 0 0 2.7888 0.7524 0.9626 N 0 0 0 0 0 0 1.2640 3.6747 -1.6934 C 0 0 0 0 0 0 1.7234 4.9257 -1.7337 F 0 0 0 0 0 0 1.7530 2.9939 -2.7310 F 0 0 0 0 0 0 5.6591 2.5866 1.1160 H 0 0 0 0 0 0 5.3372 1.0606 1.9249 H 0 0 0 0 0 0 5.3970 1.1302 0.1639 H 0 0 0 0 0 0 3.6092 2.4688 -1.0834 H 0 0 0 0 0 0 3.6266 3.8740 -0.0552 H 0 0 0 0 0 0 -0.7378 -1.9883 0.7660 H 0 0 0 0 0 0 -4.3239 -1.6529 -0.1658 H 0 0 0 0 0 0 -5.9286 -3.5021 -0.0642 H 0 0 0 0 0 0 -5.1678 -5.8041 0.4957 H 0 0 0 0 0 0 -2.7747 -6.2410 0.9495 H 0 0 0 0 0 0 -0.5382 -5.5838 0.9806 H 0 0 0 0 0 0 -0.0893 -4.1718 0.0670 H 0 0 0 0 0 0 1.6741 -3.1444 1.2985 H 0 0 0 0 0 0 2.5314 -2.1219 3.3857 H 0 0 0 0 0 0 1.2058 -2.2655 5.4866 H 0 0 0 0 0 0 -0.9857 -3.4449 5.4946 H 0 0 0 0 0 0 -1.8543 -4.4727 3.4120 H 0 0 0 0 0 0 3.1328 -0.0576 1.4557 H 0 0 0 0 0 0 0.1811 3.7253 -1.8202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 50 1 0 0 0 M END > ZINC00900698 > 2_S_28_4_1_3 > 5_S_7_29_4_6 > 16.3205 > 0.000100581 > 1 > 2_S_28_4_1_3 > 5_S_7_29_4_6 > 2_S_28_4_1_3 > 5_S_7_29_4_6 > ZINC00900698-769 $$$$ ZINC00902685 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.6951 6.0851 -0.3549 C 0 0 0 0 0 0 8.3991 5.6306 -0.7144 O 0 0 0 0 0 0 7.4917 5.3809 0.2920 C 0 0 0 0 0 0 7.7587 5.5693 1.6691 C 0 0 0 0 0 0 6.7687 5.2970 2.6322 C 0 0 0 0 0 0 5.4926 4.8264 2.2394 C 0 0 0 0 0 0 5.2266 4.6261 0.8687 C 0 0 0 0 0 0 6.2213 4.9115 -0.0941 C 0 0 0 0 0 0 3.9917 4.1818 0.5593 N 0 0 0 0 0 0 3.3737 3.5761 -0.5222 C 0 0 0 0 0 0 3.9918 3.3339 -1.6342 N 0 0 0 0 0 0 3.3613 2.6620 -2.6751 C 0 0 0 0 0 0 3.7921 2.6465 -3.8256 O 0 0 0 0 0 0 2.1223 1.8132 -2.3566 C 0 0 0 0 0 0 1.0319 2.6453 -1.6704 C 0 0 2 0 0 0 0.8416 3.5296 -2.2810 H 0 0 0 0 0 0 1.6466 3.2397 -0.0693 S 0 0 0 0 0 0 -0.2985 1.8801 -1.6053 C 0 0 0 0 0 0 -0.7620 1.4029 -2.6383 O 0 0 0 0 0 0 -0.8983 1.7957 -0.4034 N 0 0 0 0 0 0 -2.1166 1.1628 -0.0350 C 0 0 0 0 0 0 -2.6799 1.5256 1.2079 C 0 0 0 0 0 0 -3.8775 0.9310 1.6510 C 0 0 0 0 0 0 -4.5191 -0.0377 0.8587 C 0 0 0 0 0 0 -3.9608 -0.4146 -0.3756 C 0 0 0 0 0 0 -2.7633 0.1779 -0.8220 C 0 0 0 0 0 0 -5.6687 -0.6086 1.2866 F 0 0 0 0 0 0 4.4637 4.5482 3.1188 O 0 0 0 0 0 0 4.7119 4.7064 4.5087 C 0 0 0 0 0 0 10.2130 5.3579 0.2719 H 0 0 0 0 0 0 10.2899 6.2242 -1.2576 H 0 0 0 0 0 0 9.6518 7.0445 0.1621 H 0 0 0 0 0 0 8.7166 5.9272 2.0134 H 0 0 0 0 0 0 7.0163 5.4617 3.6690 H 0 0 0 0 0 0 6.0251 4.7773 -1.1473 H 0 0 0 0 0 0 3.4620 4.2237 1.4199 H 0 0 0 0 0 0 2.4175 0.9676 -1.7345 H 0 0 0 0 0 0 1.7497 1.3899 -3.2913 H 0 0 0 0 0 0 -0.4165 2.2909 0.3315 H 0 0 0 0 0 0 -2.2043 2.2677 1.8322 H 0 0 0 0 0 0 -4.3090 1.2146 2.5993 H 0 0 0 0 0 0 -4.4525 -1.1626 -0.9795 H 0 0 0 0 0 0 -2.3597 -0.1474 -1.7689 H 0 0 0 0 0 0 3.8171 4.4338 5.0681 H 0 0 0 0 0 0 5.5211 4.0570 4.8460 H 0 0 0 0 0 0 4.9516 5.7415 4.7557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00902685 > 15_S_17_18_14_16 > -24.0639 > 6.2755e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC00902685-770 $$$$ ZINC00902686 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.4448 1.6170 0.9794 C 0 0 0 0 0 0 2.6298 2.7602 0.7686 O 0 0 0 0 0 0 1.3399 2.5700 0.3232 C 0 0 0 0 0 0 0.7750 1.3040 0.0382 C 0 0 0 0 0 0 -0.5515 1.2013 -0.4222 C 0 0 0 0 0 0 -1.3424 2.3614 -0.6030 C 0 0 0 0 0 0 -0.7867 3.6241 -0.3087 C 0 0 0 0 0 0 0.5491 3.7213 0.1430 C 0 0 0 0 0 0 -1.5888 4.6897 -0.5064 N 0 0 0 0 0 0 -1.6305 6.0152 -0.1068 C 0 0 0 0 0 0 -0.7068 6.5538 0.6240 N 0 0 0 0 0 0 -0.8144 7.8676 1.0651 C 0 0 0 0 0 0 0.1329 8.5059 1.5175 O 0 0 0 0 0 0 -2.2021 8.5238 1.0845 C 0 0 0 0 0 0 -2.8601 8.4890 -0.3005 C 0 0 1 0 0 0 -2.1594 8.9116 -1.0225 H 0 0 0 0 0 0 -3.1378 6.7638 -0.7916 S 0 0 0 0 0 0 -4.1096 9.3812 -0.3493 C 0 0 0 0 0 0 -4.0195 10.5521 0.0121 O 0 0 0 0 0 0 -5.2428 8.8233 -0.8139 N 0 0 0 0 0 0 -6.5375 9.3876 -0.9745 C 0 0 0 0 0 0 -7.4444 8.6918 -1.8035 C 0 0 0 0 0 0 -8.7515 9.1786 -2.0000 C 0 0 0 0 0 0 -9.1666 10.3616 -1.3631 C 0 0 0 0 0 0 -8.2753 11.0565 -0.5264 C 0 0 0 0 0 0 -6.9672 10.5728 -0.3277 C 0 0 0 0 0 0 -10.4230 10.8269 -1.5520 F 0 0 0 0 0 0 -2.6457 2.3483 -1.0622 O 0 0 0 0 0 0 -3.2453 1.0893 -1.3339 C 0 0 0 0 0 0 3.0164 0.9555 1.7336 H 0 0 0 0 0 0 3.5984 1.0609 0.0538 H 0 0 0 0 0 0 4.4235 1.9352 1.3384 H 0 0 0 0 0 0 1.3414 0.3939 0.1604 H 0 0 0 0 0 0 -0.9365 0.2159 -0.6323 H 0 0 0 0 0 0 0.9911 4.6828 0.3568 H 0 0 0 0 0 0 -2.4098 4.3312 -0.9761 H 0 0 0 0 0 0 -2.8254 8.0220 1.8255 H 0 0 0 0 0 0 -2.0875 9.5535 1.4283 H 0 0 0 0 0 0 -5.1337 7.8697 -1.1241 H 0 0 0 0 0 0 -7.1466 7.7816 -2.3028 H 0 0 0 0 0 0 -9.4410 8.6474 -2.6391 H 0 0 0 0 0 0 -8.5982 11.9618 -0.0343 H 0 0 0 0 0 0 -6.3171 11.1275 0.3320 H 0 0 0 0 0 0 -4.2711 1.2433 -1.6684 H 0 0 0 0 0 0 -2.7168 0.5588 -2.1272 H 0 0 0 0 0 0 -3.2809 0.4633 -0.4412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00902686 > 15_R_17_18_14_16 > -24.0639 > 8.3205e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC00902686-771 $$$$ ZINC00903018 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.7482 9.9839 3.2769 C 0 0 0 0 0 0 6.6275 10.2178 2.2851 C 0 0 0 0 0 0 6.2442 9.2141 1.3925 C 0 0 0 0 0 0 5.2102 9.4317 0.4604 C 0 0 0 0 0 0 4.4109 10.6265 0.4661 C 0 0 0 0 0 0 4.9590 11.6883 1.2644 C 0 0 0 0 0 0 6.0136 11.4695 2.1819 C 0 0 0 0 0 0 4.4325 13.0071 1.1212 C 0 0 0 0 0 0 3.3717 13.2671 0.2245 C 0 0 0 0 0 0 2.7755 12.1620 -0.4157 C 0 0 0 0 0 0 3.2447 10.9214 -0.2691 N 0 0 0 0 0 0 2.3200 10.0601 -0.7295 C 0 0 0 0 0 0 1.3907 10.7723 -1.3794 N 0 0 0 0 0 0 1.6835 12.1287 -1.1848 N 0 0 0 0 0 0 2.1030 8.3449 -0.3599 S 0 0 0 0 0 0 0.9642 7.9054 -1.7171 C 0 0 0 0 0 0 0.6855 6.4081 -1.8387 C 0 0 0 0 0 0 0.3174 5.9551 -2.9195 O 0 0 0 0 0 0 0.8727 5.6764 -0.7262 N 0 0 0 0 0 0 0.7116 4.2798 -0.5118 C 0 0 0 0 0 0 -0.0270 3.4308 -1.3716 C 0 0 0 0 0 0 -0.1513 2.0585 -1.0797 C 0 0 0 0 0 0 0.4520 1.5197 0.0722 C 0 0 0 0 0 0 1.1793 2.3591 0.9375 C 0 0 0 0 0 0 1.3039 3.7314 0.6469 C 0 0 0 0 0 0 1.7659 1.8532 2.0602 O 0 0 0 0 0 0 4.9983 14.1871 1.8989 C 0 0 0 0 0 0 5.1520 8.3984 -0.6538 C 0 0 0 0 0 0 8.7046 10.2731 2.8407 H 0 0 0 0 0 0 7.5925 10.5684 4.1842 H 0 0 0 0 0 0 7.8039 8.9326 3.5612 H 0 0 0 0 0 0 6.7928 8.2826 1.3790 H 0 0 0 0 0 0 6.3774 12.2618 2.8174 H 0 0 0 0 0 0 2.9516 14.2524 0.0857 H 0 0 0 0 0 0 1.3841 8.2552 -2.6611 H 0 0 0 0 0 0 0.0144 8.4229 -1.5790 H 0 0 0 0 0 0 1.2449 6.2073 0.0482 H 0 0 0 0 0 0 -0.5137 3.8093 -2.2582 H 0 0 0 0 0 0 -0.7147 1.4195 -1.7438 H 0 0 0 0 0 0 0.3466 0.4653 0.2808 H 0 0 0 0 0 0 1.8658 4.3586 1.3235 H 0 0 0 0 0 0 1.6304 0.9253 2.1742 H 0 0 0 0 0 0 4.8617 14.0414 2.9709 H 0 0 0 0 0 0 6.0622 14.3097 1.6927 H 0 0 0 0 0 0 4.5027 15.1200 1.6283 H 0 0 0 0 0 0 6.1619 8.1686 -0.9953 H 0 0 0 0 0 0 4.7145 7.4636 -0.3037 H 0 0 0 0 0 0 4.6145 8.7595 -1.5297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00903018 > 46.0061 > 8.37835e-05 > 1 > ZINC00903018-772 $$$$ ZINC00903222 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.7130 7.8418 1.8684 C 0 0 0 0 0 0 5.9877 9.1753 1.7700 C 0 0 0 0 0 0 6.3363 10.1842 2.6768 C 0 0 0 0 0 0 5.7765 11.4538 2.5261 C 0 0 0 0 0 0 4.7831 11.6796 1.5560 C 0 0 0 0 0 0 4.3119 13.0051 1.4055 C 0 0 0 0 0 0 3.3078 13.3260 0.4673 C 0 0 0 0 0 0 2.7116 12.2426 -0.2206 C 0 0 0 0 0 0 1.6646 12.2472 -1.0523 N 0 0 0 0 0 0 1.3424 10.9019 -1.2788 N 0 0 0 0 0 0 2.2115 10.1554 -0.5862 C 0 0 0 0 0 0 3.1314 10.9831 -0.0611 N 0 0 0 0 0 0 4.2519 10.6415 0.7262 C 0 0 0 0 0 0 5.0207 9.4254 0.7602 C 0 0 0 0 0 0 4.9897 8.4338 -0.3983 C 0 0 0 0 0 0 1.9278 8.4426 -0.2514 S 0 0 0 0 0 0 0.8696 8.0475 -1.6852 C 0 0 0 0 0 0 0.5725 6.5580 -1.8505 C 0 0 0 0 0 0 0.2567 6.1312 -2.9581 O 0 0 0 0 0 0 0.6864 5.8027 -0.7438 N 0 0 0 0 0 0 0.4938 4.4051 -0.5661 C 0 0 0 0 0 0 -0.2119 3.5849 -1.4799 C 0 0 0 0 0 0 -0.3712 2.2093 -1.2228 C 0 0 0 0 0 0 0.1637 1.6387 -0.0526 C 0 0 0 0 0 0 0.8576 2.4494 0.8659 C 0 0 0 0 0 0 1.0172 3.8250 0.6101 C 0 0 0 0 0 0 1.3782 1.9124 2.0065 O 0 0 0 0 0 0 2.8180 14.7470 0.2760 C 0 0 0 0 0 0 6.0185 7.0091 1.7550 H 0 0 0 0 0 0 7.4814 7.7646 1.0989 H 0 0 0 0 0 0 7.1991 7.7276 2.8377 H 0 0 0 0 0 0 7.0869 10.0144 3.4358 H 0 0 0 0 0 0 6.1130 12.2573 3.1652 H 0 0 0 0 0 0 4.7398 13.7952 2.0050 H 0 0 0 0 0 0 4.5223 7.4932 -0.1078 H 0 0 0 0 0 0 4.4904 8.8379 -1.2775 H 0 0 0 0 0 0 6.0042 8.2074 -0.7258 H 0 0 0 0 0 0 1.3552 8.4040 -2.5946 H 0 0 0 0 0 0 -0.0771 8.5817 -1.5986 H 0 0 0 0 0 0 1.0232 6.3133 0.0600 H 0 0 0 0 0 0 -0.6463 3.9886 -2.3824 H 0 0 0 0 0 0 -0.9089 1.5924 -1.9278 H 0 0 0 0 0 0 0.0323 0.5821 0.1288 H 0 0 0 0 0 0 1.5523 4.4300 1.3273 H 0 0 0 0 0 0 1.2208 0.9852 2.0960 H 0 0 0 0 0 0 1.8317 14.8659 0.7252 H 0 0 0 0 0 0 3.4968 15.4683 0.7308 H 0 0 0 0 0 0 2.7365 14.9769 -0.7869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00903222 > 41.6923 > 9.42388e-05 > 1 > ZINC00903222-773 $$$$ ZINC00904078 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.9706 5.1313 0.8757 C 0 0 0 0 0 0 8.8879 4.3186 1.3042 O 0 0 0 0 0 0 7.8824 4.0438 0.4038 C 0 0 0 0 0 0 7.8555 4.5194 -0.9303 C 0 0 0 0 0 0 6.7862 4.1884 -1.7831 C 0 0 0 0 0 0 5.7347 3.3802 -1.3122 C 0 0 0 0 0 0 5.7368 2.8876 0.0275 C 0 0 0 0 0 0 6.8231 3.2355 0.8621 C 0 0 0 0 0 0 4.5367 2.1057 0.1836 C 0 0 0 0 0 0 3.8600 2.1581 -1.0649 C 0 0 0 0 0 0 4.5878 2.9273 -1.9613 N 0 0 0 0 0 0 4.3196 3.1169 -2.9149 H 0 0 0 0 0 0 2.6735 1.5367 -1.3197 N 0 0 0 0 0 0 2.2524 0.8839 -0.2313 C 0 0 0 0 0 0 2.8362 0.7865 0.9750 N 0 0 0 0 0 0 4.0064 1.4108 1.1996 N 0 0 0 0 0 0 0.7135 0.0233 -0.4541 S 0 0 0 0 0 0 0.2180 -0.2957 1.2747 C 0 0 0 0 0 0 -1.1728 -0.9052 1.4383 C 0 0 0 0 0 0 -1.5844 -1.1449 2.5697 O 0 0 0 0 0 0 -1.8614 -1.1522 0.3097 N 0 0 0 0 0 0 -3.1578 -1.7103 0.1291 C 0 0 0 0 0 0 -3.5033 -2.1172 -1.1782 C 0 0 0 0 0 0 -4.7716 -2.6683 -1.4458 C 0 0 0 0 0 0 -5.7103 -2.8114 -0.4069 C 0 0 0 0 0 0 -5.3815 -2.4006 0.8976 C 0 0 0 0 0 0 -4.1134 -1.8504 1.1668 C 0 0 0 0 0 0 -6.2899 -2.5314 1.8927 F 0 0 0 0 0 0 10.5096 4.6724 0.0458 H 0 0 0 0 0 0 9.6312 6.1255 0.5821 H 0 0 0 0 0 0 10.6754 5.2538 1.6981 H 0 0 0 0 0 0 8.6449 5.1410 -1.3239 H 0 0 0 0 0 0 6.7791 4.5583 -2.7980 H 0 0 0 0 0 0 6.8392 2.8703 1.8787 H 0 0 0 0 0 0 0.9422 -0.9651 1.7403 H 0 0 0 0 0 0 0.2439 0.6411 1.8324 H 0 0 0 0 0 0 -1.3456 -0.9323 -0.5307 H 0 0 0 0 0 0 -2.7958 -2.0152 -1.9888 H 0 0 0 0 0 0 -5.0255 -2.9813 -2.4480 H 0 0 0 0 0 0 -6.6851 -3.2325 -0.6047 H 0 0 0 0 0 0 -3.9066 -1.5388 2.1789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 41 1 0 0 0 M END > ZINC00904078 > 0.767738 > 0.000115112 > 1 > ZINC00904078-774 $$$$ ZINC00904305 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -16.5842 4.2601 1.9586 C 0 0 0 0 0 0 -15.4399 4.4851 0.9569 C 0 0 0 0 0 0 -14.1220 4.8599 1.6429 C 0 0 0 0 0 0 -14.1553 5.6631 2.5714 O 0 0 0 0 0 0 -13.0248 4.2522 1.1377 N 0 0 0 0 0 0 -11.7024 4.3343 1.4658 C 0 0 0 0 0 0 -10.9846 5.2563 2.6707 S 0 0 0 0 0 0 -11.0271 3.4857 0.6386 N 0 0 0 0 0 0 -9.6242 3.2842 0.5067 C 0 0 0 0 0 0 -9.1467 1.9605 0.4597 C 0 0 0 0 0 0 -7.7765 1.7066 0.2712 C 0 0 0 0 0 0 -6.8672 2.7792 0.1133 C 0 0 0 0 0 0 -7.3342 4.1115 0.1504 C 0 0 0 0 0 0 -8.7189 4.3544 0.3253 C 0 0 0 0 0 0 -6.3931 5.1112 -0.0005 O 0 0 0 0 0 0 -6.7985 6.4512 0.2435 C 0 0 0 0 0 0 -5.4701 2.6161 -0.0695 N 0 0 0 0 0 0 -4.7375 1.5199 -0.3060 C 0 0 0 0 0 0 -5.1794 0.3763 -0.4096 O 0 0 0 0 0 0 -3.2901 1.7722 -0.4540 C 0 0 0 0 0 0 -2.2544 0.8988 -0.6969 C 0 0 0 0 0 0 -1.0576 1.6824 -0.7450 C 0 0 0 0 0 0 0.3225 1.4521 -0.9471 C 0 0 0 0 0 0 1.2450 2.5223 -0.9240 C 0 0 0 0 0 0 0.8055 3.8445 -0.6982 C 0 0 0 0 0 0 -0.5645 4.1009 -0.4942 C 0 0 0 0 0 0 -1.4615 3.0218 -0.5216 C 0 0 0 0 0 0 -2.8274 3.0657 -0.3458 O 0 0 0 0 0 0 -16.3381 3.4728 2.6721 H 0 0 0 0 0 0 -16.7954 5.1669 2.5279 H 0 0 0 0 0 0 -17.5021 3.9724 1.4462 H 0 0 0 0 0 0 -15.7060 5.2920 0.2734 H 0 0 0 0 0 0 -15.3113 3.5879 0.3512 H 0 0 0 0 0 0 -13.2474 3.6445 0.3719 H 0 0 0 0 0 0 -11.5768 2.8342 0.1046 H 0 0 0 0 0 0 -9.8218 1.1260 0.5805 H 0 0 0 0 0 0 -7.4481 0.6787 0.2595 H 0 0 0 0 0 0 -9.1051 5.3617 0.3292 H 0 0 0 0 0 0 -5.9281 7.1054 0.1950 H 0 0 0 0 0 0 -7.5098 6.7948 -0.5085 H 0 0 0 0 0 0 -7.2394 6.5631 1.2356 H 0 0 0 0 0 0 -4.9338 3.4730 -0.0581 H 0 0 0 0 0 0 -2.3446 -0.1693 -0.8233 H 0 0 0 0 0 0 0.6711 0.4452 -1.1203 H 0 0 0 0 0 0 2.2975 2.3273 -1.0801 H 0 0 0 0 0 0 1.5187 4.6575 -0.6816 H 0 0 0 0 0 0 -0.9266 5.1020 -0.3190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC00904305 > 2.32378 > 9.50142e-05 > 1 > ZINC00904305-775 $$$$ ZINC00904559 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.8454 12.7332 -0.9930 C 0 0 0 0 0 0 7.4896 13.5791 0.0743 C 0 0 0 0 0 0 7.0568 13.0276 1.2952 C 0 0 0 0 0 0 6.9745 11.6309 1.4554 C 0 0 0 0 0 0 7.3088 10.7757 0.3759 C 0 0 0 0 0 0 7.7558 11.3360 -0.8408 C 0 0 0 0 0 0 7.1847 9.3257 0.4999 C 0 0 0 0 0 0 7.8481 8.6362 1.4346 N 0 0 0 0 0 0 7.4566 7.3265 1.2888 N 0 0 0 0 0 0 6.5812 7.3300 0.2845 C 0 0 0 0 0 0 6.3661 8.5489 -0.2430 N 0 0 0 0 0 0 5.4246 8.9384 -1.2822 C 0 0 0 0 0 0 4.1380 9.4859 -0.6510 C 0 0 1 0 0 0 4.3691 10.3734 -0.0567 H 0 0 0 0 0 0 3.0157 9.8087 -1.6313 C 0 0 0 0 0 0 1.7675 9.7373 -0.7598 C 0 0 0 0 0 0 2.2454 9.0536 0.5259 C 0 0 0 0 0 0 3.5226 8.5217 0.1898 O 0 0 0 0 0 0 5.7507 5.8933 -0.2857 S 0 0 0 0 0 0 5.0213 5.3879 1.3036 C 0 0 0 0 0 0 3.5907 4.8851 1.1479 C 0 0 0 0 0 0 3.2579 3.8255 1.6733 O 0 0 0 0 0 0 2.7741 5.6714 0.4260 N 0 0 0 0 0 0 1.4292 5.4464 0.0280 C 0 0 0 0 0 0 0.5346 4.6060 0.7338 C 0 0 0 0 0 0 -0.7951 4.4556 0.2928 C 0 0 0 0 0 0 -1.2447 5.1476 -0.8483 C 0 0 0 0 0 0 -0.3634 5.9913 -1.5483 C 0 0 0 0 0 0 0.9662 6.1392 -1.1109 C 0 0 0 0 0 0 -0.7935 6.6669 -2.6396 F 0 0 0 0 0 0 6.5685 11.1358 2.6626 O 0 0 0 0 0 0 8.1892 13.1569 -1.9262 H 0 0 0 0 0 0 7.5574 14.6517 -0.0374 H 0 0 0 0 0 0 6.7956 13.6783 2.1176 H 0 0 0 0 0 0 8.0362 10.6910 -1.6608 H 0 0 0 0 0 0 5.8824 9.6858 -1.9279 H 0 0 0 0 0 0 5.2078 8.0797 -1.9172 H 0 0 0 0 0 0 3.1442 10.7795 -2.1113 H 0 0 0 0 0 0 2.9626 9.0493 -2.4127 H 0 0 0 0 0 0 0.9804 9.1655 -1.2526 H 0 0 0 0 0 0 1.3690 10.7287 -0.5408 H 0 0 0 0 0 0 1.5600 8.2808 0.8737 H 0 0 0 0 0 0 2.3603 9.7833 1.3294 H 0 0 0 0 0 0 5.0028 6.2276 1.9993 H 0 0 0 0 0 0 5.6453 4.6157 1.7543 H 0 0 0 0 0 0 3.2162 6.5054 0.0572 H 0 0 0 0 0 0 0.8465 4.0730 1.6205 H 0 0 0 0 0 0 -1.4706 3.8096 0.8345 H 0 0 0 0 0 0 -2.2640 5.0357 -1.1876 H 0 0 0 0 0 0 1.6281 6.7890 -1.6633 H 0 0 0 0 0 0 6.8471 10.2380 2.8038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00904559 > 13_R_18_12_15_14 > 9.18337 > 0.000130948 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC00904559-776 $$$$ ZINC00904560 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.3976 -1.8133 1.9325 C 0 0 0 0 0 0 -3.5217 -1.7182 3.0298 C 0 0 0 0 0 0 -3.2181 -0.4585 3.5798 C 0 0 0 0 0 0 -3.7811 0.7119 3.0350 C 0 0 0 0 0 0 -4.6452 0.6240 1.9141 C 0 0 0 0 0 0 -4.9587 -0.6456 1.3802 C 0 0 0 0 0 0 -5.2179 1.8209 1.2994 C 0 0 0 0 0 0 -6.0043 2.6594 1.9833 N 0 0 0 0 0 0 -6.3303 3.6707 1.1119 N 0 0 0 0 0 0 -5.7058 3.3743 -0.0279 C 0 0 0 0 0 0 -5.0035 2.2282 0.0278 N 0 0 0 0 0 0 -4.1616 1.6307 -0.9984 C 0 0 0 0 0 0 -2.7513 2.2452 -0.9877 C 0 0 2 0 0 0 -2.7802 3.2419 -1.4304 H 0 0 0 0 0 0 -1.7090 1.3747 -1.6949 C 0 0 0 0 0 0 -1.0895 0.5983 -0.5508 C 0 0 0 0 0 0 -1.0970 1.6380 0.5606 C 0 0 0 0 0 0 -2.3109 2.3521 0.3653 O 0 0 0 0 0 0 -5.7665 4.3651 -1.4873 S 0 0 0 0 0 0 -6.5684 5.8534 -0.7909 C 0 0 0 0 0 0 -6.7386 7.0114 -1.7750 C 0 0 0 0 0 0 -7.1257 8.0975 -1.3532 O 0 0 0 0 0 0 -6.4397 6.7556 -3.0611 N 0 0 0 0 0 0 -6.4874 7.6057 -4.2014 C 0 0 0 0 0 0 -7.1808 8.8410 -4.2362 C 0 0 0 0 0 0 -7.1911 9.6187 -5.4110 C 0 0 0 0 0 0 -6.5168 9.1704 -6.5625 C 0 0 0 0 0 0 -5.8345 7.9410 -6.5394 C 0 0 0 0 0 0 -5.8232 7.1626 -5.3662 C 0 0 0 0 0 0 -5.1891 7.5038 -7.6460 F 0 0 0 0 0 0 -3.4705 1.9091 3.6160 O 0 0 0 0 0 0 -4.6408 -2.7812 1.5178 H 0 0 0 0 0 0 -3.0894 -2.6106 3.4589 H 0 0 0 0 0 0 -2.5554 -0.3873 4.4303 H 0 0 0 0 0 0 -5.6352 -0.7239 0.5420 H 0 0 0 0 0 0 -4.6312 1.7546 -1.9744 H 0 0 0 0 0 0 -4.1019 0.5582 -0.8261 H 0 0 0 0 0 0 -0.9523 2.0102 -2.1575 H 0 0 0 0 0 0 -2.1283 0.7355 -2.4725 H 0 0 0 0 0 0 -1.7216 -0.2467 -0.2741 H 0 0 0 0 0 0 -0.0907 0.2222 -0.7741 H 0 0 0 0 0 0 -1.0482 1.1954 1.5562 H 0 0 0 0 0 0 -0.2576 2.3261 0.4501 H 0 0 0 0 0 0 -7.5537 5.5873 -0.4065 H 0 0 0 0 0 0 -5.9821 6.2115 0.0563 H 0 0 0 0 0 0 -6.0842 5.8220 -3.2092 H 0 0 0 0 0 0 -7.7187 9.2133 -3.3769 H 0 0 0 0 0 0 -7.7201 10.5605 -5.4268 H 0 0 0 0 0 0 -6.5230 9.7643 -7.4646 H 0 0 0 0 0 0 -5.2916 6.2229 -5.3747 H 0 0 0 0 0 0 -4.0237 2.6195 3.3151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00904560 > 13_S_18_12_15_14 > 12.7046 > 7.92298e-05 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00904560-777 $$$$ ZINC00905061 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -13.8204 -2.7148 2.9589 C 0 0 0 0 0 0 -12.5459 -2.2807 2.2651 C 0 0 0 0 0 0 -11.4132 -3.1191 2.2736 C 0 0 0 0 0 0 -10.2301 -2.7170 1.6244 C 0 0 0 0 0 0 -10.1668 -1.4753 0.9602 C 0 0 0 0 0 0 -11.3043 -0.6375 0.9512 C 0 0 0 0 0 0 -12.4878 -1.0396 1.6001 C 0 0 0 0 0 0 -9.0198 -1.1236 0.3521 N 0 0 0 0 0 0 -8.7791 0.0498 -0.4737 C 0 0 0 0 0 0 -7.3398 0.1946 -0.8510 C 0 0 0 0 0 0 -6.8480 -0.1963 -2.0266 N 0 0 0 0 0 0 -5.5032 0.0920 -1.9715 N 0 0 0 0 0 0 -5.2968 0.6206 -0.7629 C 0 0 0 0 0 0 -6.4128 0.7011 -0.0128 N 0 0 0 0 0 0 -6.5651 1.2070 1.3421 C 0 0 0 0 0 0 -3.7332 1.1795 -0.1667 S 0 0 0 0 0 0 -2.6828 0.6431 -1.5637 C 0 0 0 0 0 0 -1.1923 0.9395 -1.3951 C 0 0 0 0 0 0 -0.3933 0.4413 -2.1829 O 0 0 0 0 0 0 -0.8506 1.7379 -0.3684 N 0 0 0 0 0 0 0.4312 2.1932 0.0482 C 0 0 0 0 0 0 0.5280 2.7399 1.3465 C 0 0 0 0 0 0 1.7588 3.2262 1.8289 C 0 0 0 0 0 0 2.9042 3.1766 1.0122 C 0 0 0 0 0 0 2.8176 2.6444 -0.2870 C 0 0 0 0 0 0 1.5879 2.1568 -0.7702 C 0 0 0 0 0 0 3.9189 2.6073 -1.0731 F 0 0 0 0 0 0 -14.3793 -1.8524 3.3234 H 0 0 0 0 0 0 -14.4554 -3.2684 2.2668 H 0 0 0 0 0 0 -13.6006 -3.3570 3.8123 H 0 0 0 0 0 0 -11.4459 -4.0749 2.7760 H 0 0 0 0 0 0 -9.3735 -3.3746 1.6438 H 0 0 0 0 0 0 -11.2912 0.3172 0.4484 H 0 0 0 0 0 0 -13.3510 -0.3902 1.5821 H 0 0 0 0 0 0 -8.3038 -1.8332 0.2742 H 0 0 0 0 0 0 -9.1011 0.9533 0.0448 H 0 0 0 0 0 0 -9.3739 -0.0242 -1.3855 H 0 0 0 0 0 0 -6.6133 2.2957 1.3221 H 0 0 0 0 0 0 -7.4728 0.8156 1.8014 H 0 0 0 0 0 0 -5.7166 0.8984 1.9531 H 0 0 0 0 0 0 -3.0229 1.1283 -2.4793 H 0 0 0 0 0 0 -2.8026 -0.4312 -1.7092 H 0 0 0 0 0 0 -1.6344 2.0014 0.2114 H 0 0 0 0 0 0 -0.3405 2.7861 1.9879 H 0 0 0 0 0 0 1.8255 3.6378 2.8254 H 0 0 0 0 0 0 3.8511 3.5484 1.3751 H 0 0 0 0 0 0 1.5615 1.7671 -1.7762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC00905061 > -12.3844 > 9.14303e-05 > 1 > ZINC00905061-778 $$$$ ZINC00905064 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.4253 -1.8378 -2.7271 C 0 0 0 0 0 0 -6.4064 -1.0505 -1.9294 C 0 0 0 0 0 0 -6.4672 -1.0343 -0.5216 C 0 0 0 0 0 0 -5.5223 -0.2987 0.2193 C 0 0 0 0 0 0 -4.5089 0.4280 -0.4379 C 0 0 0 0 0 0 -4.4514 0.4122 -1.8493 C 0 0 0 0 0 0 -5.3965 -0.3232 -2.5906 C 0 0 0 0 0 0 -3.6228 1.1182 0.3020 N 0 0 0 0 0 0 -2.5748 2.0086 -0.1733 C 0 0 0 0 0 0 -1.6840 2.4800 0.9308 C 0 0 0 0 0 0 -1.8198 3.6650 1.5259 N 0 0 0 0 0 0 -0.8310 3.7060 2.4829 N 0 0 0 0 0 0 -0.1911 2.5376 2.3906 C 0 0 0 0 0 0 -0.6902 1.7241 1.4401 N 0 0 0 0 0 0 -0.2577 0.3863 1.0683 C 0 0 0 0 0 0 1.1804 2.0625 3.3925 S 0 0 0 0 0 0 1.3148 3.5589 4.4334 C 0 0 0 0 0 0 2.4356 3.5220 5.4735 C 0 0 0 0 0 0 2.5773 4.4815 6.2265 O 0 0 0 0 0 0 3.2041 2.4209 5.4925 N 0 0 0 0 0 0 4.3076 2.0733 6.3160 C 0 0 0 0 0 0 4.8456 2.8938 7.3380 C 0 0 0 0 0 0 5.9463 2.4485 8.0968 C 0 0 0 0 0 0 6.5178 1.1867 7.8441 C 0 0 0 0 0 0 5.9865 0.3684 6.8290 C 0 0 0 0 0 0 4.8872 0.8116 6.0702 C 0 0 0 0 0 0 4.3795 0.0201 5.0939 F 0 0 0 0 0 0 -8.2876 -1.2118 -2.9574 H 0 0 0 0 0 0 -6.9970 -2.1917 -3.6654 H 0 0 0 0 0 0 -7.7713 -2.7073 -2.1674 H 0 0 0 0 0 0 -7.2388 -1.5843 -0.0026 H 0 0 0 0 0 0 -5.5866 -0.3006 1.2975 H 0 0 0 0 0 0 -3.6913 0.9609 -2.3836 H 0 0 0 0 0 0 -5.3421 -0.3237 -3.6694 H 0 0 0 0 0 0 -3.8112 1.1983 1.2921 H 0 0 0 0 0 0 -3.0305 2.8778 -0.6501 H 0 0 0 0 0 0 -1.9671 1.5117 -0.9300 H 0 0 0 0 0 0 -0.0045 -0.1854 1.9614 H 0 0 0 0 0 0 0.6210 0.4518 0.4267 H 0 0 0 0 0 0 -1.0498 -0.1441 0.5400 H 0 0 0 0 0 0 1.4741 4.4278 3.7939 H 0 0 0 0 0 0 0.3713 3.7173 4.9570 H 0 0 0 0 0 0 2.9509 1.7213 4.8066 H 0 0 0 0 0 0 4.4359 3.8668 7.5614 H 0 0 0 0 0 0 6.3512 3.0800 8.8749 H 0 0 0 0 0 0 7.3618 0.8474 8.4273 H 0 0 0 0 0 0 6.4188 -0.6005 6.6286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC00905064 > -20.2391 > 6.14029e-05 > 1 > ZINC00905064-779 $$$$ ZINC00905072 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -16.0362 3.1266 10.4658 C 0 0 0 0 0 0 -14.8734 3.4766 9.5605 C 0 0 0 0 0 0 -14.7598 2.8789 8.2894 C 0 0 0 0 0 0 -13.6808 3.2079 7.4464 C 0 0 0 0 0 0 -12.7063 4.1370 7.8638 C 0 0 0 0 0 0 -12.8237 4.7366 9.1375 C 0 0 0 0 0 0 -13.9028 4.4079 9.9807 C 0 0 0 0 0 0 -11.6889 4.4262 7.0328 N 0 0 0 0 0 0 -10.6470 5.4239 7.2221 C 0 0 0 0 0 0 -9.5952 5.3568 6.1618 C 0 0 0 0 0 0 -9.5713 6.1648 5.1020 N 0 0 0 0 0 0 -8.4716 5.7737 4.3721 N 0 0 0 0 0 0 -7.9333 4.7557 5.0483 C 0 0 0 0 0 0 -8.6028 4.4439 6.1748 N 0 0 0 0 0 0 -8.3166 3.3978 7.1436 C 0 0 0 0 0 0 -6.4861 3.8766 4.5545 S 0 0 0 0 0 0 -6.1201 4.7660 3.0003 C 0 0 0 0 0 0 -4.8863 4.2670 2.2472 C 0 0 0 0 0 0 -4.5859 4.7981 1.1810 O 0 0 0 0 0 0 -4.1992 3.2632 2.8115 N 0 0 0 0 0 0 -3.0388 2.6204 2.3394 C 0 0 0 0 0 0 -2.5196 1.6335 3.0721 N 0 0 0 0 0 0 -1.3739 1.0876 2.4863 C 0 0 0 0 0 0 -1.0358 1.6812 1.2949 C 0 0 0 0 0 0 -2.1447 2.9540 0.8571 S 0 0 0 0 0 0 -0.6595 -0.0321 3.1730 C 0 0 0 0 0 0 -15.7528 3.2119 11.5153 H 0 0 0 0 0 0 -16.8733 3.8001 10.2800 H 0 0 0 0 0 0 -16.3724 2.1041 10.2912 H 0 0 0 0 0 0 -15.4992 2.1665 7.9535 H 0 0 0 0 0 0 -13.6124 2.7375 6.4765 H 0 0 0 0 0 0 -12.0976 5.4548 9.4860 H 0 0 0 0 0 0 -13.9814 4.8766 10.9508 H 0 0 0 0 0 0 -11.7492 4.0704 6.0885 H 0 0 0 0 0 0 -10.1744 5.3009 8.1970 H 0 0 0 0 0 0 -11.0949 6.4187 7.2077 H 0 0 0 0 0 0 -7.5213 3.7272 7.8124 H 0 0 0 0 0 0 -9.2039 3.1599 7.7302 H 0 0 0 0 0 0 -7.9971 2.4909 6.6298 H 0 0 0 0 0 0 -5.9793 5.8255 3.2175 H 0 0 0 0 0 0 -6.9791 4.6894 2.3326 H 0 0 0 0 0 0 -4.5619 2.9231 3.6885 H 0 0 0 0 0 0 -0.2050 1.4522 0.6451 H 0 0 0 0 0 0 -1.3138 -0.8947 3.3000 H 0 0 0 0 0 0 -0.3162 0.2706 4.1623 H 0 0 0 0 0 0 0.2124 -0.3594 2.6067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00905072 > -39.8158 > 0.000204975 > 1 > ZINC00905072-780 $$$$ ZINC00905527 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.6915 9.2961 3.1762 C 0 0 0 0 0 0 -6.9363 8.6362 2.5672 C 0 0 0 0 0 0 -7.2786 9.2118 1.2716 N 0 0 0 0 0 0 -8.0848 10.3250 1.0390 C 0 0 0 0 0 0 -8.1139 10.5194 -0.3204 C 0 0 0 0 0 0 -7.3446 9.5401 -0.9395 N 0 0 0 0 0 0 -6.8711 8.7959 0.0548 C 0 0 0 0 0 0 -5.8054 7.4069 -0.1718 S 0 0 0 0 0 0 -5.6001 7.4896 -1.9866 C 0 0 0 0 0 0 -4.6887 6.4155 -2.5818 C 0 0 0 0 0 0 -4.4088 6.4702 -3.7767 O 0 0 0 0 0 0 -4.2419 5.4707 -1.7357 N 0 0 0 0 0 0 -3.3921 4.3563 -1.9703 C 0 0 0 0 0 0 -2.8467 3.7139 -0.8400 C 0 0 0 0 0 0 -2.0062 2.5940 -0.9843 C 0 0 0 0 0 0 -1.7057 2.0856 -2.2701 C 0 0 0 0 0 0 -2.2507 2.7289 -3.4005 C 0 0 0 0 0 0 -3.0912 3.8490 -3.2562 C 0 0 0 0 0 0 -0.8535 0.9712 -2.5036 N 0 0 0 0 0 0 -0.4404 0.0180 -1.6506 C 0 0 0 0 0 0 -0.7637 -0.0591 -0.4687 O 0 0 0 0 0 0 0.4843 -1.0395 -2.2377 C 0 0 0 0 0 0 -8.7143 11.0790 2.1143 C 0 0 0 0 0 0 -9.8369 10.5598 2.7945 C 0 0 0 0 0 0 -10.4432 11.2932 3.8324 C 0 0 0 0 0 0 -9.9329 12.5540 4.1950 C 0 0 0 0 0 0 -8.8175 13.0807 3.5168 C 0 0 0 0 0 0 -8.2125 12.3462 2.4788 C 0 0 0 0 0 0 -5.4527 8.8550 4.1441 H 0 0 0 0 0 0 -4.8210 9.1741 2.5308 H 0 0 0 0 0 0 -5.8497 10.3643 3.3305 H 0 0 0 0 0 0 -7.7844 8.7491 3.2420 H 0 0 0 0 0 0 -6.7835 7.5627 2.4573 H 0 0 0 0 0 0 -8.6256 11.2807 -0.8911 H 0 0 0 0 0 0 -5.1956 8.4658 -2.2561 H 0 0 0 0 0 0 -6.5775 7.4072 -2.4631 H 0 0 0 0 0 0 -4.5334 5.6187 -0.7801 H 0 0 0 0 0 0 -3.0604 4.0773 0.1545 H 0 0 0 0 0 0 -1.5987 2.1468 -0.0904 H 0 0 0 0 0 0 -2.0382 2.3666 -4.3955 H 0 0 0 0 0 0 -3.4978 4.2968 -4.1501 H 0 0 0 0 0 0 -0.5456 0.8563 -3.4553 H 0 0 0 0 0 0 1.3849 -0.5796 -2.6444 H 0 0 0 0 0 0 0.7853 -1.7496 -1.4667 H 0 0 0 0 0 0 -0.0203 -1.5931 -3.0294 H 0 0 0 0 0 0 -10.2391 9.5944 2.5215 H 0 0 0 0 0 0 -11.3018 10.8896 4.3495 H 0 0 0 0 0 0 -10.3981 13.1177 4.9906 H 0 0 0 0 0 0 -8.4263 14.0494 3.7923 H 0 0 0 0 0 0 -7.3560 12.7599 1.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00905527 > -5.0311 > 0.000122746 > 1 > ZINC00905527-781 $$$$ ZINC00905527 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.7061 9.0155 -1.8615 C 0 0 0 0 0 0 -7.0338 8.0206 -0.9040 C 0 0 0 0 0 0 -7.6592 8.0037 0.4304 N 0 0 0 0 0 0 -7.2109 8.6014 1.5835 C 0 0 0 0 0 0 -8.0774 8.2819 2.5962 C 0 0 0 0 0 0 -8.7798 7.3204 0.7238 C 0 0 0 0 0 0 -9.7247 6.2951 -0.3680 S 0 0 0 0 0 0 -9.2413 4.5816 0.0283 C 0 0 0 0 0 0 -7.7551 4.4846 0.3622 C 0 0 0 0 0 0 -7.3799 4.8778 1.4669 O 0 0 0 0 0 0 -6.9353 4.0851 -0.6221 N 0 0 0 0 0 0 -5.5171 4.0999 -0.6156 C 0 0 0 0 0 0 -4.8595 4.3609 -1.8344 C 0 0 0 0 0 0 -3.4547 4.4140 -1.8872 C 0 0 0 0 0 0 -2.6853 4.1966 -0.7207 C 0 0 0 0 0 0 -3.3425 3.8860 0.4875 C 0 0 0 0 0 0 -4.7489 3.8418 0.5437 C 0 0 0 0 0 0 -1.2661 4.2315 -0.7228 N 0 0 0 0 0 0 -0.4660 4.9912 -1.4900 C 0 0 0 0 0 0 -0.8713 5.8164 -2.3049 O 0 0 0 0 0 0 1.0316 4.8102 -1.2854 C 0 0 0 0 0 0 -5.9858 9.4043 1.6907 C 0 0 0 0 0 0 -4.8986 8.9390 2.4621 C 0 0 0 0 0 0 -3.7173 9.6982 2.5676 C 0 0 0 0 0 0 -3.6137 10.9345 1.9040 C 0 0 0 0 0 0 -4.6927 11.4100 1.1365 C 0 0 0 0 0 0 -5.8725 10.6483 1.0319 C 0 0 0 0 0 0 -7.2064 9.0114 -2.8312 H 0 0 0 0 0 0 -8.7534 8.7660 -2.0353 H 0 0 0 0 0 0 -7.6629 10.0356 -1.4800 H 0 0 0 0 0 0 -5.9767 8.2639 -0.7869 H 0 0 0 0 0 0 -7.0657 7.0114 -1.3154 H 0 0 0 0 0 0 -8.0657 8.5449 3.6461 H 0 0 0 0 0 0 -9.5025 3.9235 -0.8013 H 0 0 0 0 0 0 -9.8131 4.2409 0.8922 H 0 0 0 0 0 0 -7.3648 3.8599 -1.5076 H 0 0 0 0 0 0 -5.4179 4.5391 -2.7419 H 0 0 0 0 0 0 -2.9770 4.6217 -2.8345 H 0 0 0 0 0 0 -2.7745 3.6923 1.3860 H 0 0 0 0 0 0 -5.2219 3.6045 1.4856 H 0 0 0 0 0 0 -0.8025 3.6698 -0.0263 H 0 0 0 0 0 0 1.3216 3.7739 -1.4588 H 0 0 0 0 0 0 1.5876 5.4375 -1.9833 H 0 0 0 0 0 0 1.3186 5.0940 -0.2731 H 0 0 0 0 0 0 -4.9556 7.9875 2.9721 H 0 0 0 0 0 0 -2.8864 9.3328 3.1551 H 0 0 0 0 0 0 -2.7064 11.5178 1.9831 H 0 0 0 0 0 0 -4.6122 12.3613 0.6286 H 0 0 0 0 0 0 -6.6911 11.0350 0.4425 H 0 0 0 0 0 0 -9.0424 7.4934 2.0242 N 0 3 0 0 0 0 -9.8158 7.0594 2.5125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 33 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 50 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00905527 > 10.9516 > 6.83764e-05 > 1 > ZINC00905527-782 $$$$ ZINC00906429 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 14.0796 -0.6603 6.6144 C 0 0 0 0 0 0 13.6601 -2.0772 6.9535 C 0 0 0 0 0 0 14.5586 -2.9327 7.6238 C 0 0 0 0 0 0 14.1832 -4.2495 7.9450 C 0 0 0 0 0 0 12.9038 -4.7244 7.5986 C 0 0 0 0 0 0 12.0025 -3.8720 6.9282 C 0 0 0 0 0 0 12.3659 -2.5295 6.5929 C 0 0 0 0 0 0 11.2244 -1.9508 5.9239 C 0 0 0 0 0 0 10.2271 -2.9614 5.8833 C 0 0 0 0 0 0 10.7021 -4.1137 6.4896 N 0 0 0 0 0 0 10.1880 -4.9744 6.5921 H 0 0 0 0 0 0 8.9929 -2.7999 5.3255 N 0 0 0 0 0 0 8.8699 -1.5617 4.8301 C 0 0 0 0 0 0 9.7607 -0.5588 4.8333 N 0 0 0 0 0 0 10.9710 -0.7473 5.3894 N 0 0 0 0 0 0 7.3153 -1.1551 4.0693 S 0 0 0 0 0 0 6.5789 -2.8075 3.8268 C 0 0 0 0 0 0 5.2643 -2.8164 3.0506 C 0 0 0 0 0 0 4.6754 -3.8839 2.9032 O 0 0 0 0 0 0 4.8315 -1.6328 2.5808 N 0 0 0 0 0 0 3.6627 -1.3105 1.8372 C 0 0 0 0 0 0 2.8534 -2.2800 1.1759 C 0 0 0 0 0 0 1.7103 -1.8914 0.4406 C 0 0 0 0 0 0 1.4028 -0.5247 0.3779 C 0 0 0 0 0 0 2.1843 0.4201 1.0069 C 0 0 0 0 0 0 3.3245 0.0623 1.7433 C 0 0 0 0 0 0 1.6702 1.6566 0.7852 O 0 0 0 0 0 0 0.5281 1.4603 -0.0091 C 0 0 0 0 0 0 0.3728 0.0869 -0.2592 O 0 0 0 0 0 0 12.4991 -6.1436 7.9448 C 0 0 0 0 0 0 13.4089 0.0561 7.0899 H 0 0 0 0 0 0 15.0952 -0.4488 6.9494 H 0 0 0 0 0 0 14.0375 -0.5018 5.5363 H 0 0 0 0 0 0 15.5439 -2.5823 7.8962 H 0 0 0 0 0 0 14.8853 -4.8904 8.4588 H 0 0 0 0 0 0 6.4046 -3.2689 4.7993 H 0 0 0 0 0 0 7.2897 -3.4398 3.2938 H 0 0 0 0 0 0 5.4224 -0.8560 2.8428 H 0 0 0 0 0 0 3.0918 -3.3320 1.2111 H 0 0 0 0 0 0 1.0935 -2.6224 -0.0603 H 0 0 0 0 0 0 3.9154 0.8278 2.2236 H 0 0 0 0 0 0 0.6428 1.9934 -0.9536 H 0 0 0 0 0 0 -0.3511 1.8383 0.5141 H 0 0 0 0 0 0 12.2552 -6.7000 7.0395 H 0 0 0 0 0 0 13.3022 -6.6724 8.4590 H 0 0 0 0 0 0 11.6259 -6.1405 8.5975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00906429 > 8.72307 > 0.000113391 > 1 > ZINC00906429-783 $$$$ ZINC00906906 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3732 2.8451 -0.6214 C 0 0 0 0 0 0 -0.9112 2.5449 -0.9879 C 0 0 0 0 0 0 -0.0750 2.3051 0.1827 N 0 0 0 0 0 0 0.4091 1.1374 0.6654 C 0 0 0 0 0 0 1.1871 1.3023 1.7393 N 0 0 0 0 0 0 1.2175 2.6543 1.9827 N 0 0 0 0 0 0 0.4638 3.2044 1.0315 C 0 0 0 0 0 0 0.1873 4.9398 0.8588 S 0 0 0 0 0 0 1.1076 5.5308 2.3245 C 0 0 0 0 0 0 1.0769 7.0449 2.5378 C 0 0 0 0 0 0 1.7005 7.5227 3.4814 O 0 0 0 0 0 0 0.3623 7.7622 1.6526 N 0 0 0 0 0 0 0.1393 9.1638 1.5724 C 0 0 0 0 0 0 -0.4157 9.6592 0.3743 C 0 0 0 0 0 0 -0.6807 11.0335 0.2175 C 0 0 0 0 0 0 -0.3992 11.9421 1.2665 C 0 0 0 0 0 0 0.1459 11.4430 2.4646 C 0 0 0 0 0 0 0.4124 10.0698 2.6240 C 0 0 0 0 0 0 -0.6260 13.2991 1.2011 O 0 0 0 0 0 0 -1.1609 13.8327 -0.0010 C 0 0 0 0 0 0 0.1582 -0.1819 0.0936 C 0 0 0 0 0 0 1.2441 -0.9809 -0.3219 C 0 0 0 0 0 0 1.0157 -2.2523 -0.8836 C 0 0 0 0 0 0 -0.2989 -2.7341 -1.0261 C 0 0 0 0 0 0 -1.3876 -1.9456 -0.6034 C 0 0 0 0 0 0 -1.1581 -0.6730 -0.0434 C 0 0 0 0 0 0 -0.5063 -3.9657 -1.5710 O 0 0 0 0 0 0 -2.4565 3.7469 -0.0142 H 0 0 0 0 0 0 -2.9713 3.0008 -1.5197 H 0 0 0 0 0 0 -2.8272 2.0277 -0.0622 H 0 0 0 0 0 0 -0.4870 3.3784 -1.5492 H 0 0 0 0 0 0 -0.8582 1.6800 -1.6496 H 0 0 0 0 0 0 0.7027 5.0557 3.2189 H 0 0 0 0 0 0 2.1501 5.2208 2.2434 H 0 0 0 0 0 0 -0.0418 7.2010 0.9172 H 0 0 0 0 0 0 -0.6401 8.9889 -0.4422 H 0 0 0 0 0 0 -1.1012 11.3657 -0.7187 H 0 0 0 0 0 0 0.3617 12.1237 3.2749 H 0 0 0 0 0 0 0.8208 9.7396 3.5669 H 0 0 0 0 0 0 -1.2726 14.9118 0.1033 H 0 0 0 0 0 0 -0.4979 13.6504 -0.8478 H 0 0 0 0 0 0 -2.1468 13.4188 -0.2166 H 0 0 0 0 0 0 2.2552 -0.6168 -0.2065 H 0 0 0 0 0 0 1.8505 -2.8603 -1.2013 H 0 0 0 0 0 0 -2.4008 -2.3070 -0.6997 H 0 0 0 0 0 0 -1.9940 -0.0787 0.2917 H 0 0 0 0 0 0 -1.4118 -4.2332 -1.5890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00906906 > 1.95811 > 0.000119258 > 1 > ZINC00906906-784 $$$$ ZINC00907310 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8315 2.5889 -6.4479 C 0 0 0 0 0 0 -2.8326 2.3371 -5.3377 C 0 0 0 0 0 0 -1.8268 1.3656 -5.4997 C 0 0 0 0 0 0 -0.8921 1.1206 -4.4727 C 0 0 0 0 0 0 -0.9546 1.8786 -3.2733 C 0 0 0 0 0 0 -1.9824 2.8381 -3.1011 C 0 0 0 0 0 0 -2.9122 3.0654 -4.1359 C 0 0 0 0 0 0 -2.0905 3.6459 -1.8185 C 0 0 0 0 0 0 -0.0606 1.6546 -2.1968 N 0 0 0 0 0 0 1.2603 1.8928 -2.1880 C 0 0 0 0 0 0 1.9081 2.2084 -3.1828 O 0 0 0 0 0 0 1.9784 1.7252 -0.8512 C 0 0 0 0 0 0 0.8910 1.8583 0.6077 S 0 0 0 0 0 0 2.1136 1.6479 1.8510 C 0 0 0 0 0 0 3.4121 1.3773 1.7140 N 0 0 0 0 0 0 3.9116 1.3105 2.9943 N 0 0 0 0 0 0 2.8767 1.5447 3.8101 C 0 0 0 0 0 0 1.7131 1.7629 3.1401 O 0 0 0 0 0 0 2.8675 1.5870 5.2726 C 0 0 0 0 0 0 1.6743 1.8475 5.9845 C 0 0 0 0 0 0 1.6792 1.8854 7.3929 C 0 0 0 0 0 0 2.8745 1.6638 8.1012 C 0 0 0 0 0 0 4.0687 1.4036 7.4010 C 0 0 0 0 0 0 4.0631 1.3657 5.9923 C 0 0 0 0 0 0 2.8642 1.7036 9.4630 O 0 0 0 0 0 0 0.1468 0.0321 -4.6858 C 0 0 0 0 0 0 -4.6922 1.9293 -6.3361 H 0 0 0 0 0 0 -4.1830 3.6208 -6.4295 H 0 0 0 0 0 0 -3.3816 2.4056 -7.4241 H 0 0 0 0 0 0 -1.7752 0.7990 -6.4181 H 0 0 0 0 0 0 -3.6901 3.8045 -4.0106 H 0 0 0 0 0 0 -1.1612 4.1847 -1.6306 H 0 0 0 0 0 0 -2.8950 4.3793 -1.8752 H 0 0 0 0 0 0 -2.2909 2.9914 -0.9703 H 0 0 0 0 0 0 -0.4737 1.5175 -1.2869 H 0 0 0 0 0 0 2.4742 0.7540 -0.8482 H 0 0 0 0 0 0 2.7603 2.4828 -0.7835 H 0 0 0 0 0 0 0.7476 2.0200 5.4568 H 0 0 0 0 0 0 0.7640 2.0850 7.9317 H 0 0 0 0 0 0 4.9942 1.2316 7.9307 H 0 0 0 0 0 0 4.9829 1.1656 5.4609 H 0 0 0 0 0 0 3.7072 1.5462 9.8592 H 0 0 0 0 0 0 0.3199 -0.5335 -3.7707 H 0 0 0 0 0 0 -0.1739 -0.6734 -5.4522 H 0 0 0 0 0 0 1.0911 0.4717 -5.0071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00907310 > -18.4977 > 5.7116e-05 > 1 > ZINC00907310-785 $$$$ ZINC00907347 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.6652 -1.1340 0.7927 C 0 0 0 0 0 0 -1.1494 -1.0741 1.0256 C 0 0 0 0 0 0 -0.4171 -0.8380 -0.2131 N 0 0 0 0 0 0 -0.1433 0.3328 -0.8322 C 0 0 0 0 0 0 0.5258 0.1719 -1.9774 N 0 0 0 0 0 0 0.7166 -1.1817 -2.1179 N 0 0 0 0 0 0 0.1389 -1.7359 -1.0522 C 0 0 0 0 0 0 0.0709 -3.4742 -0.7492 S 0 0 0 0 0 0 1.0342 -4.0609 -2.1885 C 0 0 0 0 0 0 1.2055 -5.5781 -2.2707 C 0 0 0 0 0 0 1.9703 -6.0455 -3.1096 O 0 0 0 0 0 0 0.4972 -6.3123 -1.3947 N 0 0 0 0 0 0 0.4406 -7.7228 -1.2200 C 0 0 0 0 0 0 -0.1155 -8.1993 -0.0128 C 0 0 0 0 0 0 -0.2204 -9.5826 0.2306 C 0 0 0 0 0 0 0.2239 -10.5035 -0.7365 C 0 0 0 0 0 0 0.7696 -10.0407 -1.9482 C 0 0 0 0 0 0 0.8759 -8.6575 -2.1924 C 0 0 0 0 0 0 1.3017 -11.1722 -3.1364 Cl 0 0 0 0 0 0 -0.5415 1.6513 -0.3522 C 0 0 0 0 0 0 -0.0635 2.1449 0.8805 C 0 0 0 0 0 0 -0.4609 3.4176 1.3349 C 0 0 0 0 0 0 -1.3296 4.2052 0.5563 C 0 0 0 0 0 0 -1.8000 3.7224 -0.6812 C 0 0 0 0 0 0 -1.4038 2.4483 -1.1340 C 0 0 0 0 0 0 -1.7055 5.4342 1.0083 O 0 0 0 0 0 0 -3.1948 -1.3154 1.7284 H 0 0 0 0 0 0 -3.0404 -0.1975 0.3779 H 0 0 0 0 0 0 -2.9287 -1.9364 0.1025 H 0 0 0 0 0 0 -0.8004 -2.0020 1.4790 H 0 0 0 0 0 0 -0.9119 -0.2874 1.7401 H 0 0 0 0 0 0 0.5518 -3.7255 -3.1073 H 0 0 0 0 0 0 2.0257 -3.6069 -2.1651 H 0 0 0 0 0 0 -0.0300 -5.7545 -0.7384 H 0 0 0 0 0 0 -0.4617 -7.5075 0.7418 H 0 0 0 0 0 0 -0.6420 -9.9384 1.1594 H 0 0 0 0 0 0 0.1447 -11.5654 -0.5541 H 0 0 0 0 0 0 1.2890 -8.3411 -3.1381 H 0 0 0 0 0 0 0.6147 1.5521 1.4764 H 0 0 0 0 0 0 -0.0945 3.7942 2.2792 H 0 0 0 0 0 0 -2.4614 4.3186 -1.2925 H 0 0 0 0 0 0 -1.7579 2.0788 -2.0860 H 0 0 0 0 0 0 -2.2524 5.9142 0.4057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00907347 > 4.29599 > 0.000165444 > 1 > ZINC00907347-786 $$$$ ZINC00907356 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.7405 -1.6234 0.4439 C 0 0 0 0 0 0 -1.2641 -1.5128 0.8480 C 0 0 0 0 0 0 -0.4069 -1.2225 -0.2956 N 0 0 0 0 0 0 -0.0958 -0.0285 -0.8488 C 0 0 0 0 0 0 0.6985 -0.1409 -1.9175 N 0 0 0 0 0 0 0.9364 -1.4856 -2.0730 N 0 0 0 0 0 0 0.2582 -2.0830 -1.0932 C 0 0 0 0 0 0 0.1991 -3.8288 -0.8443 S 0 0 0 0 0 0 1.2162 -4.3677 -2.2645 C 0 0 0 0 0 0 1.3767 -5.8827 -2.3995 C 0 0 0 0 0 0 2.0436 -6.3289 -3.3287 O 0 0 0 0 0 0 0.7613 -6.6357 -1.4732 N 0 0 0 0 0 0 0.6996 -8.0464 -1.3073 C 0 0 0 0 0 0 1.3836 -8.9782 -2.1270 C 0 0 0 0 0 0 1.2637 -10.3607 -1.8841 C 0 0 0 0 0 0 0.4642 -10.8270 -0.8238 C 0 0 0 0 0 0 -0.2160 -9.9071 -0.0043 C 0 0 0 0 0 0 -0.0989 -8.5246 -0.2439 C 0 0 0 0 0 0 -1.0314 -7.3023 0.8847 Br 0 0 0 0 0 0 -0.5758 1.2663 -0.3795 C 0 0 0 0 0 0 -0.2459 1.7335 0.9107 C 0 0 0 0 0 0 -0.7205 2.9837 1.3532 C 0 0 0 0 0 0 -1.5188 3.7753 0.5062 C 0 0 0 0 0 0 -1.8412 3.3191 -0.7875 C 0 0 0 0 0 0 -1.3677 2.0675 -1.2286 C 0 0 0 0 0 0 -1.9709 4.9825 0.9473 O 0 0 0 0 0 0 -3.3642 -1.8443 1.3106 H 0 0 0 0 0 0 -3.1029 -0.6932 0.0047 H 0 0 0 0 0 0 -2.8930 -2.4211 -0.2842 H 0 0 0 0 0 0 -0.9325 -2.4378 1.3204 H 0 0 0 0 0 0 -1.1396 -0.7346 1.5993 H 0 0 0 0 0 0 0.7732 -3.9907 -3.1870 H 0 0 0 0 0 0 2.2098 -3.9255 -2.1836 H 0 0 0 0 0 0 0.2447 -6.1015 -0.7858 H 0 0 0 0 0 0 2.0085 -8.6629 -2.9483 H 0 0 0 0 0 0 1.7891 -11.0632 -2.5154 H 0 0 0 0 0 0 0.3738 -11.8879 -0.6392 H 0 0 0 0 0 0 -0.8301 -10.2592 0.8112 H 0 0 0 0 0 0 0.3775 1.1374 1.5606 H 0 0 0 0 0 0 -0.4677 3.3399 2.3415 H 0 0 0 0 0 0 -2.4471 3.9187 -1.4508 H 0 0 0 0 0 0 -1.6080 1.7183 -2.2228 H 0 0 0 0 0 0 -2.4652 5.4656 0.3033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00907356 > -3.11709 > 0.000113855 > 1 > ZINC00907356-787 $$$$ ZINC00907364 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2685 -2.5320 0.9280 C 0 0 0 0 0 0 -0.8077 -2.0608 0.8488 C 0 0 0 0 0 0 -0.3810 -1.7753 -0.5164 N 0 0 0 0 0 0 -0.1939 -0.5808 -1.1241 C 0 0 0 0 0 0 0.2518 -0.7009 -2.3783 N 0 0 0 0 0 0 0.3636 -2.0498 -2.6148 N 0 0 0 0 0 0 -0.0121 -2.6419 -1.4818 C 0 0 0 0 0 0 -0.0309 -4.3893 -1.2311 S 0 0 0 0 0 0 0.7358 -4.9193 -2.8043 C 0 0 0 0 0 0 0.9157 -6.4308 -2.9457 C 0 0 0 0 0 0 1.6555 -6.8654 -3.8243 O 0 0 0 0 0 0 0.2369 -7.1957 -2.0732 N 0 0 0 0 0 0 0.2061 -8.6111 -1.9247 C 0 0 0 0 0 0 0.5106 -9.4878 -2.9939 C 0 0 0 0 0 0 0.4327 -10.8806 -2.8205 C 0 0 0 0 0 0 0.0359 -11.4120 -1.5820 C 0 0 0 0 0 0 -0.2823 -10.5562 -0.5117 C 0 0 0 0 0 0 -0.1941 -9.1492 -0.6724 C 0 0 0 0 0 0 -0.5307 -8.2163 0.4877 C 0 0 0 0 0 0 -0.7898 -11.2714 0.9785 Cl 0 0 0 0 0 0 -0.4158 0.7243 -0.5093 C 0 0 0 0 0 0 0.6446 1.6520 -0.4383 C 0 0 0 0 0 0 0.4467 2.9116 0.1603 C 0 0 0 0 0 0 -0.8140 3.2527 0.6846 C 0 0 0 0 0 0 -1.8804 2.3348 0.6076 C 0 0 0 0 0 0 -1.6809 1.0742 0.0103 C 0 0 0 0 0 0 -0.9922 4.4744 1.2611 O 0 0 0 0 0 0 -2.5576 -2.7176 1.9629 H 0 0 0 0 0 0 -2.9563 -1.7908 0.5228 H 0 0 0 0 0 0 -2.4202 -3.4600 0.3761 H 0 0 0 0 0 0 -0.1457 -2.8214 1.2645 H 0 0 0 0 0 0 -0.6646 -1.1711 1.4626 H 0 0 0 0 0 0 0.1282 -4.5709 -3.6402 H 0 0 0 0 0 0 1.7143 -4.4472 -2.9023 H 0 0 0 0 0 0 -0.2599 -6.6636 -1.3743 H 0 0 0 0 0 0 0.7981 -9.1123 -3.9650 H 0 0 0 0 0 0 0.6702 -11.5400 -3.6425 H 0 0 0 0 0 0 -0.0316 -12.4822 -1.4513 H 0 0 0 0 0 0 -1.5395 -7.8210 0.3695 H 0 0 0 0 0 0 -0.4750 -8.7126 1.4551 H 0 0 0 0 0 0 0.1673 -7.3805 0.5375 H 0 0 0 0 0 0 1.6118 1.3960 -0.8470 H 0 0 0 0 0 0 1.2622 3.6186 0.2133 H 0 0 0 0 0 0 -2.8549 2.5873 0.9989 H 0 0 0 0 0 0 -2.5042 0.3802 -0.0588 H 0 0 0 0 0 0 -1.8762 4.6415 1.5485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00907364 > 2.29348 > 0.000169715 > 1 > ZINC00907364-788 $$$$ ZINC00907523 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.4743 13.9146 1.9242 C 0 0 0 0 0 0 5.6313 13.3098 0.6492 O 0 0 0 0 0 0 5.1636 12.0260 0.4756 C 0 0 0 0 0 0 5.3198 11.4572 -0.8026 C 0 0 0 0 0 0 4.8727 10.1505 -1.0750 C 0 0 0 0 0 0 4.2493 9.3841 -0.0622 C 0 0 0 0 0 0 4.1004 9.9476 1.2223 C 0 0 0 0 0 0 4.5483 11.2554 1.4916 C 0 0 0 0 0 0 3.7833 8.0529 -0.2446 N 0 0 0 0 0 0 3.5668 7.3639 -1.3804 C 0 0 0 0 0 0 3.7197 7.8154 -2.5119 O 0 0 0 0 0 0 3.0576 5.9342 -1.2179 C 0 0 0 0 0 0 3.9026 5.0004 0.0957 S 0 0 0 0 0 0 3.0125 3.4258 0.0049 C 0 0 0 0 0 0 3.5724 2.5322 0.9326 N 0 0 0 0 0 0 4.3528 2.8260 1.4941 H 0 0 0 0 0 0 3.1377 1.2735 1.1234 C 0 0 0 0 0 0 3.6597 0.5239 1.9459 O 0 0 0 0 0 0 1.9875 0.8918 0.2579 C 0 0 0 0 0 0 1.2731 -0.3454 0.1847 C 0 0 0 0 0 0 0.2759 -0.2976 -0.7581 C 0 0 0 0 0 0 0.2026 1.2495 -1.5629 S 0 0 0 0 0 0 1.5324 1.8510 -0.6117 C 0 0 0 0 0 0 2.0094 3.1355 -0.7761 N 0 0 0 0 0 0 -0.6528 -1.4176 -1.0915 C 0 0 0 0 0 0 -0.1328 -2.7633 -0.5547 C 0 0 0 0 0 0 0.4107 -2.6283 0.8820 C 0 0 0 0 0 0 1.5474 -1.5889 0.9896 C 0 0 0 0 0 0 6.0116 13.3621 2.6961 H 0 0 0 0 0 0 5.8845 14.9240 1.8961 H 0 0 0 0 0 0 4.4222 13.9941 2.2010 H 0 0 0 0 0 0 5.7917 12.0319 -1.5860 H 0 0 0 0 0 0 5.0284 9.7607 -2.0694 H 0 0 0 0 0 0 3.6346 9.3846 2.0175 H 0 0 0 0 0 0 4.4082 11.6452 2.4878 H 0 0 0 0 0 0 3.5651 7.5497 0.6003 H 0 0 0 0 0 0 3.1812 5.4030 -2.1627 H 0 0 0 0 0 0 1.9874 5.9675 -1.0119 H 0 0 0 0 0 0 -1.6292 -1.2047 -0.6551 H 0 0 0 0 0 0 -0.8028 -1.4765 -2.1701 H 0 0 0 0 0 0 -0.9177 -3.5185 -0.6055 H 0 0 0 0 0 0 0.6752 -3.1144 -1.1981 H 0 0 0 0 0 0 -0.4107 -2.3165 1.5285 H 0 0 0 0 0 0 0.7485 -3.5930 1.2617 H 0 0 0 0 0 0 1.7117 -1.3417 2.0389 H 0 0 0 0 0 0 2.4767 -2.0396 0.6398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00907523 > -18.4281 > 0.000195335 > 1 > ZINC00907523-789 $$$$ ZINC00907523 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6005 14.1273 -0.6605 C 0 0 0 0 0 0 5.5814 13.3786 0.5459 O 0 0 0 0 0 0 5.1329 12.0772 0.4968 C 0 0 0 0 0 0 5.1162 11.3617 1.7090 C 0 0 0 0 0 0 4.6742 10.0260 1.7573 C 0 0 0 0 0 0 4.2310 9.3787 0.5799 C 0 0 0 0 0 0 4.2556 10.0897 -0.6378 C 0 0 0 0 0 0 4.6980 11.4259 -0.6829 C 0 0 0 0 0 0 3.7832 8.0302 0.5335 N 0 0 0 0 0 0 3.4182 7.2044 1.5312 C 0 0 0 0 0 0 3.4114 7.5075 2.7212 O 0 0 0 0 0 0 2.9763 5.7917 1.1447 C 0 0 0 0 0 0 2.8325 5.4908 -0.6487 S 0 0 0 0 0 0 2.3178 3.7463 -0.7816 C 0 0 0 0 0 0 2.1372 3.1352 -1.9187 N 0 0 0 0 0 0 2.2570 3.5903 1.3349 H 0 0 0 0 0 0 1.7389 1.7859 -1.9493 C 0 0 0 0 0 0 1.5509 1.1825 -3.0045 O 0 0 0 0 0 0 1.5413 1.0786 -0.6324 C 0 0 0 0 0 0 1.1500 -0.2721 -0.3546 C 0 0 0 0 0 0 1.0720 -0.5128 0.9992 C 0 0 0 0 0 0 1.4719 0.8959 1.9537 S 0 0 0 0 0 0 1.7495 1.8048 0.5016 C 0 0 0 0 0 0 2.1348 3.1277 0.4492 N 0 0 0 0 0 0 0.6856 -1.8129 1.6238 C 0 0 0 0 0 0 -0.0047 -2.7445 0.6122 C 0 0 0 0 0 0 0.7274 -2.7465 -0.7442 C 0 0 0 0 0 0 0.8219 -1.3377 -1.3685 C 0 0 0 0 0 0 4.6001 14.2270 -1.0838 H 0 0 0 0 0 0 5.9724 15.1309 -0.4548 H 0 0 0 0 0 0 6.2635 13.6754 -1.3995 H 0 0 0 0 0 0 5.4496 11.8448 2.6157 H 0 0 0 0 0 0 4.6929 9.5217 2.7113 H 0 0 0 0 0 0 3.9297 9.6185 -1.5536 H 0 0 0 0 0 0 4.6944 11.9295 -1.6370 H 0 0 0 0 0 0 3.6792 7.6336 -0.3891 H 0 0 0 0 0 0 2.0111 5.6057 1.6165 H 0 0 0 0 0 0 3.6966 5.0921 1.5695 H 0 0 0 0 0 0 1.5832 -2.2975 2.0097 H 0 0 0 0 0 0 0.0336 -1.6427 2.4813 H 0 0 0 0 0 0 -0.0768 -3.7544 1.0174 H 0 0 0 0 0 0 -1.0283 -2.4025 0.4528 H 0 0 0 0 0 0 1.7372 -3.1274 -0.5853 H 0 0 0 0 0 0 0.2492 -3.4340 -1.4425 H 0 0 0 0 0 0 1.5626 -1.3513 -2.1687 H 0 0 0 0 0 0 -0.1293 -1.0947 -1.8434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00907523 > -8.94359 > 9.03709e-05 > 1 > ZINC00907523-790 $$$$ ZINC00907523 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.3791 14.2872 0.3675 C 0 0 0 0 0 0 5.4444 13.3526 0.4544 O 0 0 0 0 0 0 5.1357 12.0104 0.4268 C 0 0 0 0 0 0 6.2118 11.1060 0.5042 C 0 0 0 0 0 0 5.9939 9.7153 0.4831 C 0 0 0 0 0 0 4.6802 9.2012 0.3776 C 0 0 0 0 0 0 3.5993 10.1043 0.3091 C 0 0 0 0 0 0 3.8203 11.4950 0.3301 C 0 0 0 0 0 0 4.3679 7.8147 0.3638 N 0 0 0 0 0 0 5.1622 6.7455 0.1787 C 0 0 0 0 0 0 6.3717 6.8017 -0.0278 O 0 0 0 0 0 0 4.4846 5.3775 0.2250 C 0 0 0 0 0 0 2.6601 5.4330 0.3075 S 0 0 0 0 0 0 2.2364 3.7087 0.2158 C 0 0 0 0 0 0 3.2288 2.8368 0.3580 N 0 0 0 0 0 0 3.6425 -0.2515 0.3418 H 0 0 0 0 0 0 2.9470 1.5241 0.3037 C 0 0 0 0 0 0 3.9638 0.6297 0.4370 O 0 0 0 0 0 0 1.6171 1.0829 0.1044 C 0 0 0 0 0 0 0.9943 -0.2281 0.0035 C 0 0 0 0 0 0 -0.3614 -0.1108 -0.2108 C 0 0 0 0 0 0 -0.9458 1.5259 -0.2968 S 0 0 0 0 0 0 0.6727 2.1464 -0.0328 C 0 0 0 0 0 0 0.9451 3.4788 0.0197 N 0 0 0 0 0 0 -1.2994 -1.2636 -0.3679 C 0 0 0 0 0 0 -0.5533 -2.5737 -0.6711 C 0 0 0 0 0 0 0.6815 -2.7371 0.2343 C 0 0 0 0 0 0 1.6779 -1.5695 0.0859 C 0 0 0 0 0 0 3.6898 14.1849 1.2067 H 0 0 0 0 0 0 4.7849 15.2984 0.3963 H 0 0 0 0 0 0 3.8294 14.1793 -0.5685 H 0 0 0 0 0 0 7.2202 11.4848 0.5827 H 0 0 0 0 0 0 6.8533 9.0665 0.5557 H 0 0 0 0 0 0 2.5858 9.7381 0.2347 H 0 0 0 0 0 0 2.9619 12.1456 0.2710 H 0 0 0 0 0 0 3.3922 7.5727 0.4649 H 0 0 0 0 0 0 4.8687 4.8346 1.0891 H 0 0 0 0 0 0 4.7838 4.8190 -0.6626 H 0 0 0 0 0 0 -1.8722 -1.3776 0.5532 H 0 0 0 0 0 0 -2.0244 -1.0571 -1.1562 H 0 0 0 0 0 0 -1.2278 -3.4243 -0.5673 H 0 0 0 0 0 0 -0.2242 -2.5655 -1.7111 H 0 0 0 0 0 0 0.3411 -2.7818 1.2699 H 0 0 0 0 0 0 1.1821 -3.6861 0.0383 H 0 0 0 0 0 0 2.3775 -1.6006 0.9218 H 0 0 0 0 0 0 2.2676 -1.7281 -0.8184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00907523 > -63.981 > 7.97527e-05 > 1 > ZINC00907523-791 $$$$ ZINC00907900 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.9164 5.7765 -0.5982 C 0 0 0 0 0 0 2.7333 5.0468 -0.8874 O 0 0 0 0 0 0 2.3294 4.0777 0.0052 C 0 0 0 0 0 0 3.0037 3.7802 1.2146 C 0 0 0 0 0 0 2.5122 2.7791 2.0728 C 0 0 0 0 0 0 1.3493 2.0634 1.7342 C 0 0 0 0 0 0 0.6701 2.3353 0.5287 C 0 0 0 0 0 0 1.1660 3.3522 -0.3238 C 0 0 0 0 0 0 -0.5081 1.5830 0.2645 N 0 0 0 0 0 0 -1.1672 1.4020 -0.8948 C 0 0 0 0 0 0 -0.8117 1.8576 -1.9781 O 0 0 0 0 0 0 -2.4169 0.5280 -0.8344 C 0 0 0 0 0 0 -3.4800 0.8688 0.6028 S 0 0 0 0 0 0 -4.7839 -0.3619 0.3476 C 0 0 0 0 0 0 -5.7525 -0.2135 1.3563 N 0 0 0 0 0 0 -5.6392 0.5067 2.0486 H 0 0 0 0 0 0 -6.8547 -0.9782 1.4625 C 0 0 0 0 0 0 -7.6809 -0.8220 2.3591 O 0 0 0 0 0 0 -6.9665 -2.0127 0.4050 C 0 0 0 0 0 0 -7.9738 -2.9926 0.1863 C 0 0 0 0 0 0 -7.7233 -3.7629 -0.8901 C 0 0 0 0 0 0 -6.2481 -3.3388 -1.7090 S 0 0 0 0 0 0 -5.9595 -2.0654 -0.5322 C 0 0 0 0 0 0 -4.8430 -1.2569 -0.6005 N 0 0 0 0 0 0 -8.7413 -4.7929 -1.1655 C 0 0 0 0 0 0 -9.8249 -4.4780 -0.0981 C 0 0 0 0 0 0 -9.2466 -3.3841 0.8486 C 0 0 0 0 0 0 3.8183 6.3437 0.3283 H 0 0 0 0 0 0 4.7841 5.1188 -0.5309 H 0 0 0 0 0 0 4.1047 6.4884 -1.4017 H 0 0 0 0 0 0 3.8976 4.3085 1.5085 H 0 0 0 0 0 0 3.0304 2.5604 2.9950 H 0 0 0 0 0 0 0.9908 1.2992 2.4084 H 0 0 0 0 0 0 0.6632 3.6059 -1.2448 H 0 0 0 0 0 0 -0.8984 1.0932 1.0534 H 0 0 0 0 0 0 -2.9986 0.6756 -1.7455 H 0 0 0 0 0 0 -2.1095 -0.5180 -0.8218 H 0 0 0 0 0 0 -9.1283 -4.7119 -2.1818 H 0 0 0 0 0 0 -8.3219 -5.7903 -1.0297 H 0 0 0 0 0 0 -10.7104 -4.0828 -0.5973 H 0 0 0 0 0 0 -10.1368 -5.3695 0.4467 H 0 0 0 0 0 0 -9.0558 -3.7850 1.8445 H 0 0 0 0 0 0 -9.9259 -2.5373 0.9526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00907900 > 1.79988 > 0.000171736 > 1 > ZINC00907900-792 $$$$ ZINC00907900 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.1440 5.3031 -1.0104 C 0 0 0 0 0 0 2.9950 4.4909 -1.2001 O 0 0 0 0 0 0 2.3742 3.9685 -0.0862 C 0 0 0 0 0 0 2.7951 4.2089 1.2447 C 0 0 0 0 0 0 2.0931 3.6410 2.3241 C 0 0 0 0 0 0 0.9701 2.8269 2.0894 C 0 0 0 0 0 0 0.5419 2.5652 0.7717 C 0 0 0 0 0 0 1.2481 3.1495 -0.3084 C 0 0 0 0 0 0 -0.6111 1.7471 0.6166 N 0 0 0 0 0 0 -1.0613 1.0896 -0.4674 C 0 0 0 0 0 0 -0.5059 1.0881 -1.5625 O 0 0 0 0 0 0 -2.3522 0.2836 -0.3123 C 0 0 0 0 0 0 -2.9794 0.1516 1.3955 S 0 0 0 0 0 0 -4.5086 -0.8313 1.2483 C 0 0 0 0 0 0 -5.2779 -1.1177 2.2622 N 0 0 0 0 0 0 -4.1837 -1.0429 -0.8406 H 0 0 0 0 0 0 -6.4461 -1.8814 2.0795 C 0 0 0 0 0 0 -7.2011 -2.1753 3.0050 O 0 0 0 0 0 0 -6.7627 -2.3453 0.6870 C 0 0 0 0 0 0 -7.8518 -3.1182 0.1915 C 0 0 0 0 0 0 -7.7806 -3.3314 -1.1408 C 0 0 0 0 0 0 -6.3861 -2.6007 -1.8882 S 0 0 0 0 0 0 -5.9012 -1.9999 -0.3162 C 0 0 0 0 0 0 -4.7756 -1.2473 -0.0524 N 0 0 0 0 0 0 -8.8908 -4.1248 -1.6998 C 0 0 0 0 0 0 -9.8190 -4.3076 -0.4683 C 0 0 0 0 0 0 -9.0622 -3.7556 0.7762 C 0 0 0 0 0 0 3.9082 6.1986 -0.4340 H 0 0 0 0 0 0 4.9441 4.7523 -0.5141 H 0 0 0 0 0 0 4.5198 5.6260 -1.9812 H 0 0 0 0 0 0 3.6508 4.8285 1.4644 H 0 0 0 0 0 0 2.4177 3.8317 3.3365 H 0 0 0 0 0 0 0.4457 2.4014 2.9329 H 0 0 0 0 0 0 0.9399 2.9911 -1.3306 H 0 0 0 0 0 0 -1.1548 1.5891 1.4525 H 0 0 0 0 0 0 -3.1115 0.7520 -0.9389 H 0 0 0 0 0 0 -2.1669 -0.7173 -0.7030 H 0 0 0 0 0 0 -9.3887 -3.5997 -2.5157 H 0 0 0 0 0 0 -8.5264 -5.0828 -2.0722 H 0 0 0 0 0 0 -10.7272 -3.7226 -0.6188 H 0 0 0 0 0 0 -10.1269 -5.3451 -0.3353 H 0 0 0 0 0 0 -8.7837 -4.5612 1.4564 H 0 0 0 0 0 0 -9.6682 -3.0402 1.3335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00907900 > 10.9589 > 8.24171e-05 > 1 > ZINC00907900-793 $$$$ ZINC00907900 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6969 6.1028 0.0596 C 0 0 0 0 0 0 2.3865 5.5606 -0.0049 O 0 0 0 0 0 0 2.2257 4.2123 0.2310 C 0 0 0 0 0 0 3.2849 3.3313 0.5599 C 0 0 0 0 0 0 3.0267 1.9679 0.7944 C 0 0 0 0 0 0 1.7148 1.4689 0.7003 C 0 0 0 0 0 0 0.6480 2.3268 0.3628 C 0 0 0 0 0 0 0.9154 3.6995 0.1383 C 0 0 0 0 0 0 -0.6507 1.7512 0.3032 N 0 0 0 0 0 0 -1.7805 2.2180 -0.2568 C 0 0 0 0 0 0 -1.8725 3.2871 -0.8543 O 0 0 0 0 0 0 -3.0178 1.3309 -0.1362 C 0 0 0 0 0 0 -2.6935 -0.3429 0.5206 S 0 0 0 0 0 0 -4.2906 -1.1089 0.3696 C 0 0 0 0 0 0 -5.3238 -0.3028 0.1433 N 0 0 0 0 0 0 -8.4107 -0.5371 -0.2488 H 0 0 0 0 0 0 -6.5500 -0.8414 0.0320 C 0 0 0 0 0 0 -7.6170 -0.0297 -0.2010 O 0 0 0 0 0 0 -6.7279 -2.2362 0.1565 C 0 0 0 0 0 0 -7.8706 -3.1214 0.0917 C 0 0 0 0 0 0 -7.5167 -4.4121 0.2839 C 0 0 0 0 0 0 -5.8269 -4.7018 0.5449 S 0 0 0 0 0 0 -5.5182 -2.9657 0.4021 C 0 0 0 0 0 0 -4.2730 -2.4281 0.5165 N 0 0 0 0 0 0 -8.6443 -5.3628 0.2259 C 0 0 0 0 0 0 -9.8323 -4.4561 -0.1900 C 0 0 0 0 0 0 -9.3365 -2.9834 -0.1327 C 0 0 0 0 0 0 4.1268 5.9885 1.0555 H 0 0 0 0 0 0 4.3565 5.6400 -0.6757 H 0 0 0 0 0 0 3.6554 7.1695 -0.1606 H 0 0 0 0 0 0 4.3037 3.6773 0.6423 H 0 0 0 0 0 0 3.8387 1.3024 1.0480 H 0 0 0 0 0 0 1.5373 0.4190 0.8842 H 0 0 0 0 0 0 0.1227 4.3915 -0.1024 H 0 0 0 0 0 0 -0.7511 0.8241 0.6917 H 0 0 0 0 0 0 -3.7408 1.8368 0.5042 H 0 0 0 0 0 0 -3.4717 1.2432 -1.1239 H 0 0 0 0 0 0 -8.4621 -6.1585 -0.4974 H 0 0 0 0 0 0 -8.8112 -5.8154 1.2039 H 0 0 0 0 0 0 -10.1143 -4.6949 -1.2164 H 0 0 0 0 0 0 -10.7151 -4.6215 0.4286 H 0 0 0 0 0 0 -9.8097 -2.4493 0.6926 H 0 0 0 0 0 0 -9.5644 -2.4527 -1.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 2 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00907900 > -44.7747 > 7.85613e-05 > 1 > ZINC00907900-794 $$$$ ZINC00908043 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.3401 5.1191 0.1792 C 0 0 0 0 0 0 -2.5136 3.6124 0.2693 C 0 0 0 0 0 0 -3.8160 3.0976 0.4314 C 0 0 0 0 0 0 -4.0262 1.7128 0.5326 C 0 0 0 0 0 0 -2.9355 0.8297 0.4723 C 0 0 0 0 0 0 -1.6214 1.3242 0.2977 C 0 0 0 0 0 0 -1.4069 2.7248 0.1978 C 0 0 0 0 0 0 0.0138 3.2545 0.0159 C 0 0 0 0 0 0 -0.4836 0.4708 0.2614 N 0 0 0 0 0 0 -0.3858 -0.8444 0.0010 C 0 0 0 0 0 0 -1.3352 -1.5823 -0.2502 O 0 0 0 0 0 0 1.0202 -1.4387 0.0179 C 0 0 0 0 0 0 2.3654 -0.2148 0.1771 S 0 0 0 0 0 0 3.8010 -1.2316 -0.0731 C 0 0 0 0 0 0 3.6409 -2.5508 0.0954 N 0 0 0 0 0 0 4.8226 -3.1974 -0.1172 C 0 0 0 0 0 0 6.0373 -2.5468 -0.4641 C 0 0 0 0 0 0 7.0295 -3.5833 -0.5951 C 0 0 0 0 0 0 8.4061 -3.6198 -0.9131 C 0 0 0 0 0 0 9.1246 -4.8309 -0.9634 C 0 0 0 0 0 0 8.4464 -6.0435 -0.6872 C 0 0 0 0 0 0 7.0760 -6.0363 -0.3677 C 0 0 0 0 0 0 6.3706 -4.8195 -0.3211 C 0 0 0 0 0 0 5.0310 -4.5666 -0.0326 N 0 0 0 0 0 0 4.3258 -5.2498 0.1986 H 0 0 0 0 0 0 10.4616 -4.7466 -1.2839 O 0 0 0 0 0 0 11.2155 -5.9484 -1.3447 C 0 0 0 0 0 0 6.0633 -1.2138 -0.5997 N 0 0 0 0 0 0 4.9109 -0.5500 -0.3949 N 0 0 0 0 0 0 -1.6422 5.4717 0.9390 H 0 0 0 0 0 0 -1.9640 5.4018 -0.8043 H 0 0 0 0 0 0 -3.2854 5.6398 0.3345 H 0 0 0 0 0 0 -4.6655 3.7633 0.4839 H 0 0 0 0 0 0 -5.0256 1.3245 0.6630 H 0 0 0 0 0 0 -3.1330 -0.2267 0.5724 H 0 0 0 0 0 0 0.5240 2.7155 -0.7830 H 0 0 0 0 0 0 0.0542 4.3083 -0.2515 H 0 0 0 0 0 0 0.5821 3.1240 0.9370 H 0 0 0 0 0 0 0.4083 0.9265 0.3844 H 0 0 0 0 0 0 1.0814 -2.1521 0.8401 H 0 0 0 0 0 0 1.1596 -2.0004 -0.9063 H 0 0 0 0 0 0 8.9188 -2.6923 -1.1230 H 0 0 0 0 0 0 8.9562 -6.9942 -0.7140 H 0 0 0 0 0 0 6.5720 -6.9689 -0.1595 H 0 0 0 0 0 0 11.2309 -6.4586 -0.3807 H 0 0 0 0 0 0 10.8267 -6.6249 -2.1069 H 0 0 0 0 0 0 12.2464 -5.7129 -1.6088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC00908043 > -4.80452 > 0.000109373 > 1 > ZINC00908043-795 $$$$ ZINC00908046 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.6483 -11.1438 -0.4387 C 0 0 0 0 0 0 -0.1239 -9.9522 -0.4270 O 0 0 0 0 0 0 0.5326 -8.7510 -0.2732 C 0 0 0 0 0 0 1.9356 -8.6232 -0.1245 C 0 0 0 0 0 0 2.5230 -7.3535 0.0275 C 0 0 0 0 0 0 1.7159 -6.2007 0.0325 C 0 0 0 0 0 0 0.2998 -6.3010 -0.1155 C 0 0 0 0 0 0 -0.2635 -7.5884 -0.2664 C 0 0 0 0 0 0 -0.2181 -4.9573 -0.0677 C 0 0 0 0 0 0 0.9033 -4.1024 0.1063 C 0 0 0 0 0 0 2.0652 -4.8584 0.1663 N 0 0 0 0 0 0 2.9954 -4.4874 0.2866 H 0 0 0 0 0 0 0.8243 -2.7442 0.1980 N 0 0 0 0 0 0 -0.4520 -2.3484 0.0989 C 0 0 0 0 0 0 -1.5558 -3.0944 -0.0624 N 0 0 0 0 0 0 -1.4484 -4.4327 -0.1509 N 0 0 0 0 0 0 -0.7588 -0.6016 0.2107 S 0 0 0 0 0 0 0.9108 0.0855 -0.0570 C 0 0 0 0 0 0 0.9729 1.6072 -0.1669 C 0 0 0 0 0 0 2.0645 2.1381 -0.3557 O 0 0 0 0 0 0 -0.1893 2.2693 -0.0483 N 0 0 0 0 0 0 -0.4853 3.6568 -0.1020 C 0 0 0 0 0 0 0.4821 4.6735 -0.2886 C 0 0 0 0 0 0 0.0904 6.0242 -0.3276 C 0 0 0 0 0 0 -1.2649 6.3683 -0.1807 C 0 0 0 0 0 0 -2.2312 5.3621 0.0058 C 0 0 0 0 0 0 -1.8492 3.9978 0.0468 C 0 0 0 0 0 0 -2.7375 2.9552 0.2264 O 0 0 0 0 0 0 -4.1164 3.2621 0.3690 C 0 0 0 0 0 0 1.1842 -11.2808 0.5014 H 0 0 0 0 0 0 -0.0139 -11.9998 -0.5677 H 0 0 0 0 0 0 1.3594 -11.1500 -1.2658 H 0 0 0 0 0 0 2.5841 -9.4857 -0.1238 H 0 0 0 0 0 0 3.5943 -7.2714 0.1399 H 0 0 0 0 0 0 -1.3340 -7.6804 -0.3794 H 0 0 0 0 0 0 1.3248 -0.3350 -0.9739 H 0 0 0 0 0 0 1.5614 -0.2240 0.7613 H 0 0 0 0 0 0 -1.0008 1.6831 0.1009 H 0 0 0 0 0 0 1.5305 4.4467 -0.4041 H 0 0 0 0 0 0 0.8337 6.7952 -0.4705 H 0 0 0 0 0 0 -1.5641 7.4061 -0.2108 H 0 0 0 0 0 0 -3.2608 5.6647 0.1152 H 0 0 0 0 0 0 -4.2983 3.8817 1.2482 H 0 0 0 0 0 0 -4.5069 3.7653 -0.5166 H 0 0 0 0 0 0 -4.6789 2.3372 0.4965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00908046 > -5.70095 > 8.80063e-05 > 1 > ZINC00908046-796 $$$$ ZINC00908047 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7363 -2.6488 1.0396 C 0 0 0 0 0 0 -6.4540 -2.1104 1.3249 O 0 0 0 0 0 0 -5.5116 -2.1006 0.3193 C 0 0 0 0 0 0 -5.7478 -2.5707 -0.9958 C 0 0 0 0 0 0 -4.7276 -2.5134 -1.9634 C 0 0 0 0 0 0 -3.4642 -1.9919 -1.6307 C 0 0 0 0 0 0 -3.2048 -1.5290 -0.3243 C 0 0 0 0 0 0 -4.2405 -1.5816 0.6406 C 0 0 0 0 0 0 -1.9080 -1.0026 -0.0713 N 0 0 0 0 0 0 -1.2873 -0.7493 1.0946 C 0 0 0 0 0 0 -1.7739 -0.9561 2.2026 O 0 0 0 0 0 0 0.1269 -0.1788 1.0088 C 0 0 0 0 0 0 0.7491 0.0719 -0.6901 S 0 0 0 0 0 0 2.2855 0.9114 -0.3861 C 0 0 0 0 0 0 2.7877 1.5330 -1.4583 N 0 0 0 0 0 0 3.9658 2.1408 -1.1399 C 0 0 0 0 0 0 4.5590 2.1057 0.1509 C 0 0 0 0 0 0 5.7802 2.8645 0.0568 C 0 0 0 0 0 0 6.8160 3.2136 0.9528 C 0 0 0 0 0 0 7.9167 3.9943 0.5474 C 0 0 0 0 0 0 7.9846 4.4403 -0.7954 C 0 0 0 0 0 0 6.9672 4.1074 -1.7089 C 0 0 0 0 0 0 5.8735 3.3270 -1.2905 C 0 0 0 0 0 0 4.7634 2.8780 -2.0031 N 0 0 0 0 0 0 4.5606 3.0503 -2.9760 H 0 0 0 0 0 0 8.8664 4.2732 1.5054 O 0 0 0 0 0 0 9.9885 5.0587 1.1311 C 0 0 0 0 0 0 3.9519 1.4423 1.1447 N 0 0 0 0 0 0 2.7880 0.8320 0.8576 N 0 0 0 0 0 0 -8.2406 -2.0828 0.2554 H 0 0 0 0 0 0 -7.6720 -3.6975 0.7461 H 0 0 0 0 0 0 -8.3556 -2.5949 1.9348 H 0 0 0 0 0 0 -6.7040 -2.9764 -1.2883 H 0 0 0 0 0 0 -4.9160 -2.8708 -2.9650 H 0 0 0 0 0 0 -2.6948 -1.9567 -2.3885 H 0 0 0 0 0 0 -4.0886 -1.2195 1.6460 H 0 0 0 0 0 0 -1.3330 -0.8198 -0.8810 H 0 0 0 0 0 0 0.7999 -0.8493 1.5443 H 0 0 0 0 0 0 0.1381 0.7749 1.5375 H 0 0 0 0 0 0 6.7597 2.8711 1.9759 H 0 0 0 0 0 0 8.8086 5.0402 -1.1500 H 0 0 0 0 0 0 7.0324 4.4546 -2.7298 H 0 0 0 0 0 0 10.5721 4.5727 0.3481 H 0 0 0 0 0 0 9.6861 6.0513 0.7949 H 0 0 0 0 0 0 10.6405 5.1883 1.9949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC00908047 > 3.71164 > 7.89756e-05 > 1 > ZINC00908047-797 $$$$ ZINC00908048 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2884 3.8542 0.1539 C 0 0 0 0 0 0 0.9847 3.3726 0.5582 O 0 0 0 0 0 0 1.2590 2.0340 0.3837 C 0 0 0 0 0 0 2.5306 1.5850 0.7876 C 0 0 0 0 0 0 2.9014 0.2340 0.6483 C 0 0 0 0 0 0 1.9963 -0.7000 0.0912 C 0 0 0 0 0 0 0.7188 -0.2547 -0.3071 C 0 0 0 0 0 0 0.3508 1.0974 -0.1666 C 0 0 0 0 0 0 2.2797 -2.0830 -0.0759 N 0 0 0 0 0 0 3.4430 -2.7517 0.0166 C 0 0 0 0 0 0 4.5276 -2.2370 0.2755 O 0 0 0 0 0 0 3.3892 -4.2575 -0.2294 C 0 0 0 0 0 0 1.7491 -4.8978 -0.7112 S 0 0 0 0 0 0 2.0423 -6.6510 -0.7582 C 0 0 0 0 0 0 3.3206 -7.0510 -0.7304 N 0 0 0 0 0 0 3.3877 -8.4121 -0.7804 C 0 0 0 0 0 0 2.2536 -9.2650 -0.8517 C 0 0 0 0 0 0 2.7612 -10.6130 -0.8855 C 0 0 0 0 0 0 2.1836 -11.9011 -0.9540 C 0 0 0 0 0 0 2.9724 -13.0686 -0.9714 C 0 0 0 0 0 0 4.3826 -12.9451 -0.9187 C 0 0 0 0 0 0 4.9844 -11.6749 -0.8501 C 0 0 0 0 0 0 4.1845 -10.5172 -0.8334 C 0 0 0 0 0 0 4.5478 -9.1734 -0.7701 N 0 0 0 0 0 0 5.4857 -8.8052 -0.7249 H 0 0 0 0 0 0 2.3018 -14.2698 -1.0398 O 0 0 0 0 0 0 3.0662 -15.4664 -1.0590 C 0 0 0 0 0 0 1.0228 -8.7353 -0.8737 N 0 0 0 0 0 0 0.9272 -7.3940 -0.8266 N 0 0 0 0 0 0 -0.4487 3.7082 -0.9151 H 0 0 0 0 0 0 -1.0925 3.3709 0.7105 H 0 0 0 0 0 0 -0.3475 4.9242 0.3525 H 0 0 0 0 0 0 3.2321 2.2877 1.2127 H 0 0 0 0 0 0 3.8851 -0.0567 0.9833 H 0 0 0 0 0 0 0.0058 -0.9472 -0.7299 H 0 0 0 0 0 0 -0.6361 1.3904 -0.4890 H 0 0 0 0 0 0 1.5002 -2.6690 -0.3393 H 0 0 0 0 0 0 4.1126 -4.5020 -1.0078 H 0 0 0 0 0 0 3.7150 -4.7599 0.6819 H 0 0 0 0 0 0 1.1077 -11.9900 -0.9941 H 0 0 0 0 0 0 5.0259 -13.8114 -0.9297 H 0 0 0 0 0 0 6.0611 -11.5963 -0.8104 H 0 0 0 0 0 0 2.3932 -16.3219 -1.1143 H 0 0 0 0 0 0 3.7221 -15.5066 -1.9297 H 0 0 0 0 0 0 3.6615 -15.5739 -0.1513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC00908048 > -1.89327 > 0.000134056 > 1 > ZINC00908048-798 $$$$ ZINC00908049 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.5190 -5.1017 -0.3375 C 0 0 0 0 0 0 -7.1061 -4.5391 -0.5016 C 0 0 0 0 0 0 -6.8030 -3.7535 0.6418 O 0 0 0 0 0 0 -5.5667 -3.1496 0.7124 C 0 0 0 0 0 0 -5.2946 -2.3870 1.8640 C 0 0 0 0 0 0 -4.0587 -1.7327 2.0263 C 0 0 0 0 0 0 -3.0609 -1.8357 1.0285 C 0 0 0 0 0 0 -3.3334 -2.5926 -0.1299 C 0 0 0 0 0 0 -4.5705 -3.2463 -0.2892 C 0 0 0 0 0 0 -1.7910 -1.2006 1.1015 N 0 0 0 0 0 0 -1.1779 -0.5924 2.1328 C 0 0 0 0 0 0 -1.6500 -0.4852 3.2612 O 0 0 0 0 0 0 0.2079 -0.0117 1.8594 C 0 0 0 0 0 0 0.7903 -0.1989 0.1384 S 0 0 0 0 0 0 2.2925 0.7500 0.1661 C 0 0 0 0 0 0 2.7481 1.0839 -1.0459 N 0 0 0 0 0 0 3.9032 1.7994 -0.9328 C 0 0 0 0 0 0 4.5191 2.1306 0.3042 C 0 0 0 0 0 0 5.7035 2.8839 -0.0214 C 0 0 0 0 0 0 6.7377 3.4978 0.7210 C 0 0 0 0 0 0 7.7953 4.1850 0.0929 C 0 0 0 0 0 0 7.8205 4.2612 -1.3214 C 0 0 0 0 0 0 6.8036 3.6591 -2.0854 C 0 0 0 0 0 0 5.7532 2.9759 -1.4451 C 0 0 0 0 0 0 4.6523 2.3115 -1.9822 N 0 0 0 0 0 0 4.4257 2.2118 -2.9599 H 0 0 0 0 0 0 8.7476 4.7443 0.9161 O 0 0 0 0 0 0 9.8271 5.4451 0.3161 C 0 0 0 0 0 0 3.9592 1.7316 1.4547 N 0 0 0 0 0 0 2.8190 1.0226 1.3719 N 0 0 0 0 0 0 -8.5897 -5.7215 0.5566 H 0 0 0 0 0 0 -9.2499 -4.2981 -0.2463 H 0 0 0 0 0 0 -8.7981 -5.7146 -1.1945 H 0 0 0 0 0 0 -7.0564 -3.9305 -1.4059 H 0 0 0 0 0 0 -6.3937 -5.3597 -0.5999 H 0 0 0 0 0 0 -6.0466 -2.3014 2.6345 H 0 0 0 0 0 0 -3.9079 -1.1544 2.9248 H 0 0 0 0 0 0 -2.5920 -2.6836 -0.9101 H 0 0 0 0 0 0 -4.7303 -3.8162 -1.1911 H 0 0 0 0 0 0 -1.2321 -1.2226 0.2606 H 0 0 0 0 0 0 0.9186 -0.4888 2.5351 H 0 0 0 0 0 0 0.1859 1.0483 2.1152 H 0 0 0 0 0 0 6.7141 3.4369 1.7994 H 0 0 0 0 0 0 8.6107 4.7770 -1.8449 H 0 0 0 0 0 0 6.8359 3.7254 -3.1632 H 0 0 0 0 0 0 10.4185 4.7918 -0.3268 H 0 0 0 0 0 0 9.4751 6.3007 -0.2617 H 0 0 0 0 0 0 10.4872 5.8242 1.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC00908049 > -3.65535 > 0.000103484 > 1 > ZINC00908049-799 $$$$ ZINC00908062 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.2329 -0.5288 2.6102 C 0 0 0 0 0 0 -1.7743 -0.4083 1.1714 C 0 0 0 0 0 0 -2.7161 -0.3687 0.1260 C 0 0 0 0 0 0 -2.2857 -0.2543 -1.2089 C 0 0 0 0 0 0 -0.9046 -0.1749 -1.5148 C 0 0 0 0 0 0 0.0391 -0.2128 -0.4638 C 0 0 0 0 0 0 -0.3991 -0.3301 0.8771 C 0 0 0 0 0 0 1.3991 -0.1160 -0.8585 N 0 0 0 0 0 0 2.5214 -0.0113 -0.1279 C 0 0 0 0 0 0 2.5730 -0.1137 1.0942 O 0 0 0 0 0 0 3.8180 0.2216 -0.9083 C 0 0 0 0 0 0 3.6270 1.3147 -2.3523 S 0 0 0 0 0 0 2.8491 2.6885 -1.5477 C 0 0 0 0 0 0 1.5902 2.9159 -1.9348 N 0 0 0 0 0 0 1.0494 3.9149 -1.1819 C 0 0 0 0 0 0 1.7480 4.6150 -0.1609 C 0 0 0 0 0 0 0.8198 5.5764 0.3779 C 0 0 0 0 0 0 0.8717 6.5638 1.3878 C 0 0 0 0 0 0 -0.2415 7.3714 1.6945 C 0 0 0 0 0 0 -1.4444 7.1863 0.9696 C 0 0 0 0 0 0 -1.5242 6.2103 -0.0410 C 0 0 0 0 0 0 -0.4045 5.4113 -0.3375 C 0 0 0 0 0 0 -0.2472 4.3969 -1.2797 N 0 0 0 0 0 0 -0.9458 4.0527 -1.9200 H 0 0 0 0 0 0 -0.0765 8.3014 2.6972 O 0 0 0 0 0 0 -1.1806 9.1271 3.0366 C 0 0 0 0 0 0 3.0237 4.3020 0.1085 N 0 0 0 0 0 0 3.5781 3.3044 -0.6044 N 0 0 0 0 0 0 -0.4062 -0.0579 -2.7978 O 0 0 0 0 0 0 -1.3275 -0.0049 -3.8764 C 0 0 0 0 0 0 -3.2269 -0.9725 2.6724 H 0 0 0 0 0 0 -1.5484 -1.1572 3.1813 H 0 0 0 0 0 0 -2.2649 0.4553 3.0783 H 0 0 0 0 0 0 -3.7730 -0.4276 0.3428 H 0 0 0 0 0 0 -3.0384 -0.2310 -1.9810 H 0 0 0 0 0 0 0.3013 -0.3605 1.6973 H 0 0 0 0 0 0 1.5158 -0.0147 -1.8581 H 0 0 0 0 0 0 4.5561 0.6618 -0.2367 H 0 0 0 0 0 0 4.2156 -0.7389 -1.2332 H 0 0 0 0 0 0 1.7911 6.6992 1.9386 H 0 0 0 0 0 0 -2.3218 7.7814 1.1707 H 0 0 0 0 0 0 -2.4481 6.0796 -0.5851 H 0 0 0 0 0 0 -1.4941 9.7409 2.1912 H 0 0 0 0 0 0 -2.0269 8.5362 3.3895 H 0 0 0 0 0 0 -0.8908 9.8009 3.8429 H 0 0 0 0 0 0 -1.9907 0.8570 -3.7923 H 0 0 0 0 0 0 -0.7784 0.0927 -4.8129 H 0 0 0 0 0 0 -1.9231 -0.9168 -3.9372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00908062 > -11.4025 > 0.000119178 > 1 > ZINC00908062-800 $$$$ ZINC00908064 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 16.5666 -4.2840 8.3139 C 0 0 0 0 0 0 15.5478 -4.3719 7.3286 O 0 0 0 0 0 0 14.3921 -3.6470 7.5190 C 0 0 0 0 0 0 14.1486 -2.8153 8.6395 C 0 0 0 0 0 0 12.9365 -2.1095 8.7527 C 0 0 0 0 0 0 11.9571 -2.2273 7.7491 C 0 0 0 0 0 0 12.1767 -3.0583 6.6094 C 0 0 0 0 0 0 13.4028 -3.7558 6.5215 C 0 0 0 0 0 0 10.9969 -2.9563 5.7885 C 0 0 0 0 0 0 10.1152 -2.0698 6.4639 C 0 0 0 0 0 0 10.7002 -1.6350 7.6443 N 0 0 0 0 0 0 10.2758 -0.9992 8.3024 H 0 0 0 0 0 0 8.8831 -1.7146 6.0009 N 0 0 0 0 0 0 8.6396 -2.3168 4.8322 C 0 0 0 0 0 0 9.4170 -3.1664 4.1398 N 0 0 0 0 0 0 10.6291 -3.4989 4.6194 N 0 0 0 0 0 0 7.0487 -1.9407 4.1384 S 0 0 0 0 0 0 7.3337 -2.3145 2.3745 C 0 0 0 0 0 0 6.1952 -1.8999 1.4456 C 0 0 0 0 0 0 6.3951 -1.8846 0.2341 O 0 0 0 0 0 0 5.0308 -1.5678 2.0311 N 0 0 0 0 0 0 3.8029 -1.1447 1.4521 C 0 0 0 0 0 0 3.4716 -1.3360 0.0791 C 0 0 0 0 0 0 2.2261 -0.9068 -0.4335 C 0 0 0 0 0 0 1.3272 -0.2947 0.4520 C 0 0 0 0 0 0 1.6355 -0.1144 1.7831 C 0 0 0 0 0 0 2.8645 -0.5311 2.3184 C 0 0 0 0 0 0 0.5975 0.4929 2.4124 O 0 0 0 0 0 0 -0.3832 0.6946 1.4269 C 0 0 0 0 0 0 0.0862 0.1931 0.2018 O 0 0 0 0 0 0 16.9359 -3.2627 8.4156 H 0 0 0 0 0 0 16.2157 -4.6410 9.2831 H 0 0 0 0 0 0 17.4080 -4.9102 8.0176 H 0 0 0 0 0 0 14.8773 -2.7019 9.4273 H 0 0 0 0 0 0 12.7646 -1.4790 9.6129 H 0 0 0 0 0 0 13.5839 -4.3888 5.6649 H 0 0 0 0 0 0 7.5045 -3.3846 2.2527 H 0 0 0 0 0 0 8.2417 -1.8067 2.0471 H 0 0 0 0 0 0 5.0718 -1.5730 3.0404 H 0 0 0 0 0 0 4.1559 -1.8179 -0.6027 H 0 0 0 0 0 0 1.9718 -1.0476 -1.4733 H 0 0 0 0 0 0 3.0748 -0.3750 3.3658 H 0 0 0 0 0 0 -0.5908 1.7609 1.3297 H 0 0 0 0 0 0 -1.2988 0.1731 1.7087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00908064 > 10.8221 > 0.000113796 > 1 > ZINC00908064-801 $$$$ ZINC00908066 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 13.7908 -9.5833 0.3113 C 0 0 0 0 0 0 12.8361 -8.7499 -0.3295 O 0 0 0 0 0 0 11.9643 -8.0314 0.4585 C 0 0 0 0 0 0 11.9556 -8.0673 1.8746 C 0 0 0 0 0 0 11.0273 -7.2987 2.6010 C 0 0 0 0 0 0 10.0998 -6.4877 1.9209 C 0 0 0 0 0 0 10.0867 -6.4329 0.4945 C 0 0 0 0 0 0 11.0302 -7.2150 -0.2096 C 0 0 0 0 0 0 9.0324 -5.5232 0.1244 C 0 0 0 0 0 0 8.4529 -5.0672 1.3390 C 0 0 0 0 0 0 9.1012 -5.6521 2.4171 N 0 0 0 0 0 0 8.8765 -5.4900 3.3869 H 0 0 0 0 0 0 7.4150 -4.1860 1.4090 N 0 0 0 0 0 0 7.0331 -3.8250 0.1795 C 0 0 0 0 0 0 7.5323 -4.2092 -1.0075 N 0 0 0 0 0 0 8.5560 -5.0810 -1.0477 N 0 0 0 0 0 0 5.6874 -2.6640 0.1523 S 0 0 0 0 0 0 5.1668 -2.7409 -1.5968 C 0 0 0 0 0 0 3.9123 -1.9347 -1.9268 C 0 0 0 0 0 0 3.4921 -1.9435 -3.0804 O 0 0 0 0 0 0 3.3496 -1.2523 -0.9133 N 0 0 0 0 0 0 2.1983 -0.4169 -0.8894 C 0 0 0 0 0 0 1.2610 -0.3273 -1.9474 C 0 0 0 0 0 0 0.1379 0.5143 -1.8333 C 0 0 0 0 0 0 -0.0709 1.2705 -0.6660 C 0 0 0 0 0 0 0.8709 1.1994 0.3922 C 0 0 0 0 0 0 1.9862 0.3477 0.2782 C 0 0 0 0 0 0 0.7143 1.9419 1.5408 O 0 0 0 0 0 0 -0.2168 3.0124 1.4254 C 0 0 0 0 0 0 -1.4958 2.5083 0.7390 C 0 0 0 0 0 0 -1.1868 2.0710 -0.5796 O 0 0 0 0 0 0 14.4620 -9.0047 0.9474 H 0 0 0 0 0 0 13.3072 -10.3596 0.9057 H 0 0 0 0 0 0 14.3998 -10.0791 -0.4445 H 0 0 0 0 0 0 12.6524 -8.6779 2.4280 H 0 0 0 0 0 0 11.0324 -7.3361 3.6806 H 0 0 0 0 0 0 11.0329 -7.1841 -1.2895 H 0 0 0 0 0 0 4.9813 -3.7806 -1.8689 H 0 0 0 0 0 0 5.9791 -2.3841 -2.2309 H 0 0 0 0 0 0 3.8568 -1.3373 -0.0438 H 0 0 0 0 0 0 1.3715 -0.8992 -2.8559 H 0 0 0 0 0 0 -0.5740 0.5720 -2.6431 H 0 0 0 0 0 0 2.6856 0.2998 1.0995 H 0 0 0 0 0 0 -0.4440 3.3919 2.4216 H 0 0 0 0 0 0 0.2292 3.8324 0.8605 H 0 0 0 0 0 0 -1.9437 1.6904 1.3053 H 0 0 0 0 0 0 -2.2366 3.3059 0.6818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00908066 > 5.90636 > 7.23495e-05 > 1 > ZINC00908066-802 $$$$ ZINC00908067 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 1.3615 -0.1503 -1.9804 C 0 0 0 0 0 0 0.2996 0.7664 -1.8593 C 0 0 0 0 0 0 0.0906 1.4597 -0.6534 C 0 0 0 0 0 0 0.9747 1.2523 0.4362 C 0 0 0 0 0 0 2.0281 0.3261 0.3142 C 0 0 0 0 0 0 2.2289 -0.3880 -0.8867 C 0 0 0 0 0 0 3.3285 -1.2887 -0.9299 N 0 0 0 0 0 0 3.6054 -2.2766 -1.7996 C 0 0 0 0 0 0 2.8998 -2.5796 -2.7578 O 0 0 0 0 0 0 4.8888 -3.0658 -1.5524 C 0 0 0 0 0 0 5.6540 -2.7803 0.0801 S 0 0 0 0 0 0 6.9238 -4.0218 0.0884 C 0 0 0 0 0 0 7.3465 -4.3646 1.3098 N 0 0 0 0 0 0 8.3248 -5.3096 1.2204 C 0 0 0 0 0 0 8.8133 -5.8392 -0.0045 C 0 0 0 0 0 0 9.8289 -6.7996 0.3443 C 0 0 0 0 0 0 10.6865 -7.6602 -0.3794 C 0 0 0 0 0 0 11.5962 -8.5030 0.2860 C 0 0 0 0 0 0 11.6647 -8.5003 1.6911 C 0 0 0 0 0 0 10.8229 -7.6538 2.4366 C 0 0 0 0 0 0 9.9118 -6.8096 1.7715 C 0 0 0 0 0 0 8.9911 -5.8984 2.2855 N 0 0 0 0 0 0 8.8250 -5.6909 3.2589 H 0 0 0 0 0 0 12.4074 -9.3183 -0.4266 F 0 0 0 0 0 0 8.3054 -5.4067 -1.1668 N 0 0 0 0 0 0 7.3391 -4.4728 -1.1075 N 0 0 0 0 0 0 0.8216 1.9343 1.6223 O 0 0 0 0 0 0 -0.0254 3.0754 1.5391 C 0 0 0 0 0 0 -1.3041 2.7115 0.7685 C 0 0 0 0 0 0 -0.9655 2.3370 -0.5621 O 0 0 0 0 0 0 1.4892 -0.6558 -2.9256 H 0 0 0 0 0 0 -0.3630 0.9341 -2.6952 H 0 0 0 0 0 0 2.6835 0.1741 1.1587 H 0 0 0 0 0 0 3.9877 -1.2269 -0.1670 H 0 0 0 0 0 0 4.6598 -4.1272 -1.6556 H 0 0 0 0 0 0 5.6030 -2.8153 -2.3373 H 0 0 0 0 0 0 10.6430 -7.6710 -1.4585 H 0 0 0 0 0 0 12.3662 -9.1509 2.1922 H 0 0 0 0 0 0 10.8814 -7.6575 3.5154 H 0 0 0 0 0 0 -0.2709 3.4072 2.5480 H 0 0 0 0 0 0 0.5031 3.8942 1.0487 H 0 0 0 0 0 0 -1.8346 1.8947 1.2600 H 0 0 0 0 0 0 -1.9829 3.5636 0.7335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 26 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00908067 > 1.7385 > 0.000121443 > 1 > ZINC00908067-803 $$$$ ZINC00908070 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 11.5761 9.5213 1.4793 C 0 0 0 0 0 0 10.2065 9.8941 1.5170 O 0 0 0 0 0 0 9.3261 9.2270 0.6940 C 0 0 0 0 0 0 9.6996 8.1987 -0.2058 C 0 0 0 0 0 0 8.7317 7.5704 -1.0111 C 0 0 0 0 0 0 7.3829 7.9626 -0.9256 C 0 0 0 0 0 0 6.9791 8.9959 -0.0272 C 0 0 0 0 0 0 7.9721 9.6098 0.7695 C 0 0 0 0 0 0 5.5549 9.1478 -0.1831 C 0 0 0 0 0 0 5.1582 8.2043 -1.1696 C 0 0 0 0 0 0 6.2643 7.4935 -1.6112 N 0 0 0 0 0 0 6.2448 6.7636 -2.3062 H 0 0 0 0 0 0 3.8753 8.0365 -1.5989 N 0 0 0 0 0 0 3.0664 8.8767 -0.9455 C 0 0 0 0 0 0 3.3601 9.7922 -0.0099 N 0 0 0 0 0 0 4.6375 9.9441 0.3844 N 0 0 0 0 0 0 1.3460 8.6828 -1.3227 S 0 0 0 0 0 0 0.7690 8.1238 0.3108 C 0 0 0 0 0 0 1.5209 6.9029 0.8469 C 0 0 0 0 0 0 1.7466 6.8210 2.0501 O 0 0 0 0 0 0 1.8726 5.9758 -0.0591 N 0 0 0 0 0 0 2.6395 4.7885 0.0802 C 0 0 0 0 0 0 3.0736 4.2549 1.3183 C 0 0 0 0 0 0 3.8349 3.0725 1.3502 C 0 0 0 0 0 0 4.1643 2.4155 0.1520 C 0 0 0 0 0 0 3.7327 2.9376 -1.0816 C 0 0 0 0 0 0 2.9663 4.1287 -1.1266 C 0 0 0 0 0 0 2.5063 4.7026 -2.2950 O 0 0 0 0 0 0 2.8299 4.0774 -3.5280 C 0 0 0 0 0 0 4.3664 2.4243 2.8573 Cl 0 0 0 0 0 0 12.1344 10.1324 2.1884 H 0 0 0 0 0 0 11.7133 8.4775 1.7646 H 0 0 0 0 0 0 12.0072 9.6869 0.4910 H 0 0 0 0 0 0 10.7245 7.8734 -0.2967 H 0 0 0 0 0 0 9.0313 6.7875 -1.6923 H 0 0 0 0 0 0 7.6814 10.3924 1.4551 H 0 0 0 0 0 0 -0.2938 7.8916 0.2573 H 0 0 0 0 0 0 0.8804 8.9451 1.0200 H 0 0 0 0 0 0 1.6373 6.1928 -1.0192 H 0 0 0 0 0 0 2.8377 4.7285 2.2584 H 0 0 0 0 0 0 4.7474 1.5067 0.1828 H 0 0 0 0 0 0 4.0019 2.4022 -1.9785 H 0 0 0 0 0 0 3.9087 4.0351 -3.6829 H 0 0 0 0 0 0 2.4150 3.0702 -3.5855 H 0 0 0 0 0 0 2.4028 4.6565 -4.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00908070 > -12.4942 > 0.000124967 > 1 > ZINC00908070-804 $$$$ ZINC00908071 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.1163 -11.1328 -1.0763 C 0 0 0 0 0 0 0.5966 -9.8426 -1.3617 O 0 0 0 0 0 0 0.9885 -8.7905 -0.5637 C 0 0 0 0 0 0 1.8807 -8.9093 0.5302 C 0 0 0 0 0 0 2.2269 -7.7787 1.2932 C 0 0 0 0 0 0 1.6862 -6.5200 0.9713 C 0 0 0 0 0 0 0.7850 -6.3721 -0.1258 C 0 0 0 0 0 0 0.4545 -7.5242 -0.8748 C 0 0 0 0 0 0 0.4243 -4.9781 -0.1809 C 0 0 0 0 0 0 1.1211 -4.3426 0.8820 C 0 0 0 0 0 0 1.8788 -5.2775 1.5721 N 0 0 0 0 0 0 2.4629 -5.0760 2.3693 H 0 0 0 0 0 0 1.0410 -3.0110 1.1622 N 0 0 0 0 0 0 0.2213 -2.4061 0.2960 C 0 0 0 0 0 0 -0.4717 -2.9386 -0.7251 N 0 0 0 0 0 0 -0.3729 -4.2557 -0.9804 N 0 0 0 0 0 0 0.0269 -0.6629 0.5756 S 0 0 0 0 0 0 -0.5980 -0.1049 -1.0458 C 0 0 0 0 0 0 -0.7066 1.4104 -1.2010 C 0 0 0 0 0 0 -0.9232 1.8757 -2.3165 O 0 0 0 0 0 0 -0.5589 2.1449 -0.0863 N 0 0 0 0 0 0 -0.6046 3.5509 0.1092 C 0 0 0 0 0 0 -0.9062 4.4993 -0.8992 C 0 0 0 0 0 0 -0.9269 5.8748 -0.5937 C 0 0 0 0 0 0 -0.6499 6.3147 0.7149 C 0 0 0 0 0 0 -0.3526 5.3755 1.7206 C 0 0 0 0 0 0 -0.3315 4.0013 1.4171 C 0 0 0 0 0 0 -0.0469 3.1013 2.3896 F 0 0 0 0 0 0 0.8284 -11.4670 -0.0787 H 0 0 0 0 0 0 0.7132 -11.8490 -1.7923 H 0 0 0 0 0 0 2.2032 -11.1537 -1.1662 H 0 0 0 0 0 0 2.3137 -9.8588 0.8049 H 0 0 0 0 0 0 2.9085 -7.8844 2.1246 H 0 0 0 0 0 0 -0.2264 -7.4284 -1.7081 H 0 0 0 0 0 0 -1.5824 -0.5389 -1.2236 H 0 0 0 0 0 0 0.0629 -0.4798 -1.8282 H 0 0 0 0 0 0 -0.3586 1.6093 0.7488 H 0 0 0 0 0 0 -1.1268 4.2017 -1.9127 H 0 0 0 0 0 0 -1.1572 6.5923 -1.3685 H 0 0 0 0 0 0 -0.6664 7.3699 0.9469 H 0 0 0 0 0 0 -0.1403 5.7039 2.7271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 M END > ZINC00908071 > -6.82407 > 0.000112701 > 1 > ZINC00908071-805 $$$$ ZINC00908072 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.8788 5.2916 0.9268 C 0 0 0 0 0 0 8.6115 4.8209 1.3611 O 0 0 0 0 0 0 7.7984 4.1948 0.4422 C 0 0 0 0 0 0 8.1424 3.9887 -0.9164 C 0 0 0 0 0 0 7.2484 3.3381 -1.7868 C 0 0 0 0 0 0 6.0037 2.8875 -1.3093 C 0 0 0 0 0 0 5.6319 3.0821 0.0551 C 0 0 0 0 0 0 6.5489 3.7386 0.9070 C 0 0 0 0 0 0 4.3176 2.5127 0.2118 C 0 0 0 0 0 0 3.9502 1.9983 -1.0610 C 0 0 0 0 0 0 4.9706 2.2281 -1.9724 N 0 0 0 0 0 0 4.9529 1.9580 -2.9441 H 0 0 0 0 0 0 2.7658 1.3758 -1.3228 N 0 0 0 0 0 0 2.0194 1.3229 -0.2148 C 0 0 0 0 0 0 2.2952 1.7891 1.0148 N 0 0 0 0 0 0 3.4721 2.3983 1.2456 N 0 0 0 0 0 0 0.4386 0.5451 -0.4399 S 0 0 0 0 0 0 0.0426 0.0455 1.2707 C 0 0 0 0 0 0 -1.1909 -0.8446 1.4020 C 0 0 0 0 0 0 -1.3917 -1.4266 2.4644 O 0 0 0 0 0 0 -1.9855 -0.9362 0.3206 N 0 0 0 0 0 0 -3.1861 -1.6717 0.1283 C 0 0 0 0 0 0 -3.6228 -1.8544 -1.2018 C 0 0 0 0 0 0 -4.8111 -2.5600 -1.4736 C 0 0 0 0 0 0 -5.5776 -3.0834 -0.4171 C 0 0 0 0 0 0 -5.1574 -2.8981 0.9121 C 0 0 0 0 0 0 -3.9694 -2.1930 1.1876 C 0 0 0 0 0 0 -6.7195 -3.7602 -0.6798 F 0 0 0 0 0 0 10.3958 5.7576 1.7656 H 0 0 0 0 0 0 10.5056 4.4748 0.5665 H 0 0 0 0 0 0 9.7777 6.0439 0.1433 H 0 0 0 0 0 0 9.0882 4.3212 -1.3159 H 0 0 0 0 0 0 7.5244 3.1880 -2.8204 H 0 0 0 0 0 0 6.2820 3.8934 1.9423 H 0 0 0 0 0 0 0.8951 -0.4905 1.6897 H 0 0 0 0 0 0 -0.1082 0.9347 1.8835 H 0 0 0 0 0 0 -1.6274 -0.4418 -0.4842 H 0 0 0 0 0 0 -3.0483 -1.4606 -2.0275 H 0 0 0 0 0 0 -5.1395 -2.7024 -2.4923 H 0 0 0 0 0 0 -5.7503 -3.2965 1.7217 H 0 0 0 0 0 0 -3.6857 -2.0608 2.2207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00908072 > -5.26063 > 0.000180307 > 1 > ZINC00908072-806 $$$$ ZINC00908398 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2801 -2.2686 -0.4069 C 0 0 0 0 0 0 -5.1322 -2.9331 0.0987 O 0 0 0 0 0 0 -3.9041 -2.3180 -0.0303 C 0 0 0 0 0 0 -3.7226 -1.0358 -0.6074 C 0 0 0 0 0 0 -2.4370 -0.4670 -0.7026 C 0 0 0 0 0 0 -1.3084 -1.1649 -0.2159 C 0 0 0 0 0 0 -1.4857 -2.4479 0.3412 C 0 0 0 0 0 0 -2.7691 -3.0168 0.4398 C 0 0 0 0 0 0 -2.9392 -4.5841 1.1450 Cl 0 0 0 0 0 0 0.0719 -0.5865 -0.3233 C 0 0 0 0 0 0 1.0396 -1.3191 -0.5126 O 0 0 0 0 0 0 0.1399 0.7376 -0.1046 N 0 0 0 0 0 0 1.2720 1.5967 -0.1548 C 0 0 0 0 0 0 2.4437 1.2917 -0.8837 C 0 0 0 0 0 0 3.5175 2.1990 -0.9142 C 0 0 0 0 0 0 3.4335 3.4298 -0.2227 C 0 0 0 0 0 0 2.2681 3.7479 0.5089 C 0 0 0 0 0 0 1.1897 2.8280 0.5293 C 0 0 0 0 0 0 2.2569 4.9629 1.1670 O 0 0 0 0 0 0 1.1184 5.3002 1.9459 C 0 0 0 0 0 0 4.4688 4.4003 -0.1935 N 0 0 0 0 0 0 5.6248 4.4720 -0.8689 C 0 0 0 0 0 0 6.0196 3.6475 -1.6916 O 0 0 0 0 0 0 6.4368 5.6655 -0.5585 C 0 0 0 0 0 0 7.6517 6.0648 -1.0449 C 0 0 0 0 0 0 7.9675 7.2936 -0.4000 C 0 0 0 0 0 0 6.9206 7.5584 0.4363 C 0 0 0 0 0 0 5.9790 6.5779 0.3526 O 0 0 0 0 0 0 -7.1578 -2.8933 -0.2410 H 0 0 0 0 0 0 -6.4499 -1.3203 0.1046 H 0 0 0 0 0 0 -6.1994 -2.0932 -1.4805 H 0 0 0 0 0 0 -4.5566 -0.4694 -0.9920 H 0 0 0 0 0 0 -2.3269 0.5016 -1.1692 H 0 0 0 0 0 0 -0.6300 -3.0036 0.6988 H 0 0 0 0 0 0 -0.7296 1.1573 0.1785 H 0 0 0 0 0 0 2.5425 0.3678 -1.4349 H 0 0 0 0 0 0 4.3957 1.9209 -1.4762 H 0 0 0 0 0 0 0.2884 3.0515 1.0775 H 0 0 0 0 0 0 0.2213 5.3736 1.3298 H 0 0 0 0 0 0 0.9523 4.5763 2.7449 H 0 0 0 0 0 0 1.2772 6.2728 2.4117 H 0 0 0 0 0 0 4.2928 5.1864 0.4158 H 0 0 0 0 0 0 8.2338 5.5253 -1.7785 H 0 0 0 0 0 0 8.8488 7.9049 -0.5317 H 0 0 0 0 0 0 6.6959 8.3595 1.1264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00908398 > 14.4338 > 9.10027e-05 > 1 > ZINC00908398-807 $$$$ ZINC00909540 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.8571 2.1146 -1.1375 C 0 0 0 0 0 0 0.8052 1.1583 0.0553 C 0 0 0 0 0 0 0.2486 1.8541 1.1610 O 0 0 0 0 0 0 0.1054 1.1820 2.3551 C 0 0 0 0 0 0 0.4779 -0.1693 2.5599 C 0 0 0 0 0 0 0.2951 -0.7762 3.8162 C 0 0 0 0 0 0 -0.2609 -0.0402 4.8790 C 0 0 0 0 0 0 -0.6450 1.3229 4.7001 C 0 0 0 0 0 0 -0.4502 1.9070 3.4280 C 0 0 0 0 0 0 -1.1702 1.7748 5.9635 C 0 0 0 0 0 0 -1.0816 0.6693 6.8517 C 0 0 0 0 0 0 -0.5335 -0.4208 6.1915 N 0 0 0 0 0 0 -0.3676 -1.3257 6.6050 H 0 0 0 0 0 0 -1.4821 0.6994 8.1544 N 0 0 0 0 0 0 -1.9608 1.9094 8.4616 C 0 0 0 0 0 0 -2.0797 2.9954 7.6786 N 0 0 0 0 0 0 -1.6749 2.9384 6.3970 N 0 0 0 0 0 0 -2.5298 2.0618 10.1373 S 0 0 0 0 0 0 -2.5177 3.8733 10.3593 C 0 0 0 0 0 0 -2.7954 4.3436 11.7853 C 0 0 0 0 0 0 -2.6094 5.5248 12.0643 O 0 0 0 0 0 0 -3.2358 3.4176 12.6528 N 0 0 0 0 0 0 -3.5826 3.5255 14.0259 C 0 0 0 0 0 0 -3.5939 4.7338 14.7657 C 0 0 0 0 0 0 -3.9582 4.7268 16.1269 C 0 0 0 0 0 0 -4.3146 3.5203 16.7593 C 0 0 0 0 0 0 -4.3075 2.3178 16.0271 C 0 0 0 0 0 0 -3.9439 2.3231 14.6675 C 0 0 0 0 0 0 -3.9409 1.1630 13.9668 F 0 0 0 0 0 0 1.4718 2.9861 -0.9115 H 0 0 0 0 0 0 1.2789 1.6239 -2.0145 H 0 0 0 0 0 0 -0.1411 2.4676 -1.3973 H 0 0 0 0 0 0 0.1931 0.2909 -0.1966 H 0 0 0 0 0 0 1.8125 0.8115 0.2911 H 0 0 0 0 0 0 0.9069 -0.7631 1.7675 H 0 0 0 0 0 0 0.5838 -1.8075 3.9577 H 0 0 0 0 0 0 -0.7359 2.9378 3.2767 H 0 0 0 0 0 0 -1.5438 4.2606 10.0577 H 0 0 0 0 0 0 -3.2594 4.3241 9.6993 H 0 0 0 0 0 0 -3.3107 2.4832 12.2711 H 0 0 0 0 0 0 -3.3302 5.6788 14.3163 H 0 0 0 0 0 0 -3.9638 5.6524 16.6848 H 0 0 0 0 0 0 -4.5938 3.5173 17.8031 H 0 0 0 0 0 0 -4.5807 1.3882 16.5037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC00909540 > -8.55173 > 8.73122e-05 > 1 > ZINC00909540-808 $$$$ ZINC00910007 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.6756 3.4855 -1.1621 C 0 0 0 0 0 0 -3.4039 3.0732 -0.6835 O 0 0 0 0 0 0 -2.6010 4.0122 -0.0653 C 0 0 0 0 0 0 -2.9861 5.3587 0.1547 C 0 0 0 0 0 0 -2.1138 6.2531 0.8042 C 0 0 0 0 0 0 -0.8537 5.8132 1.2459 C 0 0 0 0 0 0 -0.4628 4.4790 1.0335 C 0 0 0 0 0 0 -1.3268 3.5798 0.3679 C 0 0 0 0 0 0 -1.0070 2.2894 0.1440 N 0 0 0 0 0 0 0.1352 1.6067 -0.2003 C 0 0 0 0 0 0 1.2888 2.2479 -0.1350 N 0 0 0 0 0 0 2.3002 1.4781 -0.4896 C 0 0 0 0 0 0 2.2728 0.2194 -0.8734 N 0 0 0 0 0 0 1.0417 -0.2761 -0.8882 C 0 0 0 0 0 0 -0.0777 0.3576 -0.5614 N 0 0 0 0 0 0 0.9113 -1.6079 -1.2802 N 0 0 0 0 0 0 2.0471 -2.5238 -1.3970 C 0 0 0 0 0 0 2.1585 -3.3739 -0.1181 C 0 0 0 0 0 0 0.9427 -4.0938 0.0826 O 0 0 0 0 0 0 -0.1911 -3.2340 0.1912 C 0 0 0 0 0 0 -0.3149 -2.3836 -1.0862 C 0 0 0 0 0 0 3.5502 2.0371 -0.4607 N 0 0 0 0 0 0 3.8986 3.3623 0.0138 C 0 0 0 0 0 0 5.3554 3.6195 -0.1631 C 0 0 0 0 0 0 6.1825 3.6212 -1.2518 C 0 0 0 0 0 0 7.4850 3.9229 -0.7653 C 0 0 0 0 0 0 7.3549 4.0771 0.5858 C 0 0 0 0 0 0 6.0621 3.8909 0.9685 O 0 0 0 0 0 0 0.2080 6.9093 2.0501 Cl 0 0 0 0 0 0 -5.3152 3.8307 -0.3487 H 0 0 0 0 0 0 -4.5841 4.2733 -1.9111 H 0 0 0 0 0 0 -5.1733 2.6388 -1.6349 H 0 0 0 0 0 0 -3.9471 5.7315 -0.1627 H 0 0 0 0 0 0 -2.4120 7.2781 0.9694 H 0 0 0 0 0 0 0.5052 4.1571 1.3869 H 0 0 0 0 0 0 -1.8285 1.7543 -0.0946 H 0 0 0 0 0 0 1.8941 -3.1721 -2.2601 H 0 0 0 0 0 0 2.9845 -1.9995 -1.5831 H 0 0 0 0 0 0 2.3724 -2.7468 0.7491 H 0 0 0 0 0 0 2.9801 -4.0847 -0.2081 H 0 0 0 0 0 0 -0.0995 -2.5994 1.0744 H 0 0 0 0 0 0 -1.0852 -3.8426 0.3272 H 0 0 0 0 0 0 -1.2011 -1.7510 -1.0327 H 0 0 0 0 0 0 -0.4658 -3.0321 -1.9495 H 0 0 0 0 0 0 4.3057 1.4152 -0.6955 H 0 0 0 0 0 0 3.3174 4.1058 -0.5331 H 0 0 0 0 0 0 3.6190 3.4516 1.0644 H 0 0 0 0 0 0 5.8813 3.4297 -2.2715 H 0 0 0 0 0 0 8.4010 4.0147 -1.3308 H 0 0 0 0 0 0 8.0437 4.3074 1.3861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC00910007 > -221.935 > 8.93395e-05 > 1 > ZINC00910007-809 $$$$ ZINC00911987 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.4367 8.6849 -0.1345 C 0 0 0 0 0 0 5.1630 8.0413 -0.1355 C 0 0 0 0 0 0 5.2462 6.6730 -0.0975 C 0 0 0 0 0 0 6.9183 6.1473 -0.0828 S 0 0 0 0 0 0 7.4813 7.7975 -0.1046 C 0 0 0 0 0 0 4.1680 5.6587 -0.1018 C 0 0 0 0 0 0 3.0249 5.9979 -0.4021 O 0 0 0 0 0 0 4.5144 4.4173 0.2872 N 0 0 0 0 0 0 3.7304 3.2342 0.3879 C 0 0 0 0 0 0 4.3406 2.1102 0.9836 C 0 0 0 0 0 0 3.6380 0.8979 1.1145 C 0 0 0 0 0 0 2.3121 0.7672 0.6556 C 0 0 0 0 0 0 1.7073 1.9065 0.0514 C 0 0 0 0 0 0 2.4006 3.1234 -0.0849 C 0 0 0 0 0 0 0.0634 1.5093 -0.4434 S 0 0 0 0 0 0 0.3174 -0.1212 0.1865 C 0 0 0 0 0 0 1.5173 -0.3692 0.7273 N 0 0 0 0 0 0 -0.7258 -1.0783 0.1076 N 0 0 0 0 0 0 -0.7421 -2.3707 0.4777 C 0 0 0 0 0 0 0.2065 -2.9799 0.9676 O 0 0 0 0 0 0 -2.0689 -3.1112 0.2479 C 0 0 0 0 0 0 -2.6521 -3.6227 1.5827 C 0 0 0 0 0 0 -3.9698 -4.3872 1.3669 C 0 0 0 0 0 0 -3.7821 -5.5475 0.3764 C 0 0 0 0 0 0 -3.1955 -5.0542 -0.9559 C 0 0 0 0 0 0 -1.8800 -4.2880 -0.7336 C 0 0 0 0 0 0 6.5371 9.7609 -0.1590 H 0 0 0 0 0 0 4.2313 8.5885 -0.1641 H 0 0 0 0 0 0 8.5415 8.0093 -0.1009 H 0 0 0 0 0 0 5.4822 4.3296 0.5543 H 0 0 0 0 0 0 5.3556 2.1658 1.3504 H 0 0 0 0 0 0 4.1065 0.0407 1.5729 H 0 0 0 0 0 0 1.8895 3.9493 -0.5559 H 0 0 0 0 0 0 -1.5837 -0.7359 -0.2906 H 0 0 0 0 0 0 -2.7873 -2.4172 -0.1907 H 0 0 0 0 0 0 -1.9304 -4.2775 2.0752 H 0 0 0 0 0 0 -2.8176 -2.7878 2.2651 H 0 0 0 0 0 0 -4.7347 -3.7052 0.9934 H 0 0 0 0 0 0 -4.3371 -4.7693 2.3202 H 0 0 0 0 0 0 -4.7355 -6.0480 0.2024 H 0 0 0 0 0 0 -3.1178 -6.2951 0.8126 H 0 0 0 0 0 0 -3.9173 -4.4095 -1.4589 H 0 0 0 0 0 0 -3.0234 -5.9013 -1.6212 H 0 0 0 0 0 0 -1.4996 -3.9235 -1.6888 H 0 0 0 0 0 0 -1.1227 -4.9736 -0.3479 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00911987 > 9.119 > 9.30799e-05 > 1 > ZINC00911987-810 $$$$ ZINC00912049 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.1323 -6.3823 -0.7463 C 0 0 0 0 0 0 -5.2294 -5.5148 -1.3897 C 0 0 0 0 0 0 -6.1510 -4.9288 -0.3996 N 0 0 0 0 0 0 -7.1714 -5.8616 0.1053 C 0 0 0 0 0 0 -8.4445 -5.8485 -0.7576 C 0 0 0 0 0 0 -6.2004 -3.6130 -0.0577 C 0 0 0 0 0 0 -7.0947 -3.1363 0.6390 O 0 0 0 0 0 0 -5.1287 -2.6875 -0.5662 C 0 0 0 0 0 0 -5.4843 -1.5860 -1.3729 C 0 0 0 0 0 0 -4.4954 -0.7000 -1.8495 C 0 0 0 0 0 0 -3.1364 -0.8723 -1.5158 C 0 0 0 0 0 0 -2.7982 -1.9736 -0.6744 C 0 0 0 0 0 0 -3.7781 -2.8647 -0.1977 C 0 0 0 0 0 0 -1.0614 -1.9807 -0.3792 S 0 0 0 0 0 0 -0.9323 -0.5326 -1.3827 C 0 0 0 0 0 0 -2.0711 -0.0775 -1.9210 N 0 0 0 0 0 0 0.3335 0.0603 -1.6112 N 0 0 0 0 0 0 0.6428 1.2310 -2.1926 C 0 0 0 0 0 0 -0.1604 2.0966 -2.5342 O 0 0 0 0 0 0 2.1195 1.4881 -2.2985 C 0 0 0 0 0 0 3.0243 0.4461 -2.6132 C 0 0 0 0 0 0 4.4049 0.7079 -2.7176 C 0 0 0 0 0 0 4.8935 2.0136 -2.5191 C 0 0 0 0 0 0 3.9982 3.0589 -2.2216 C 0 0 0 0 0 0 2.6179 2.7970 -2.1190 C 0 0 0 0 0 0 6.2054 2.2614 -2.6181 N 0 0 0 0 0 0 -3.5254 -5.8221 -0.0379 H 0 0 0 0 0 0 -4.5495 -7.2381 -0.2159 H 0 0 0 0 0 0 -3.4608 -6.7750 -1.5103 H 0 0 0 0 0 0 -5.8067 -6.1315 -2.0795 H 0 0 0 0 0 0 -4.7733 -4.7544 -2.0243 H 0 0 0 0 0 0 -6.7748 -6.8758 0.1393 H 0 0 0 0 0 0 -7.4255 -5.6194 1.1394 H 0 0 0 0 0 0 -9.1814 -6.5514 -0.3685 H 0 0 0 0 0 0 -8.9080 -4.8611 -0.7650 H 0 0 0 0 0 0 -8.2345 -6.1282 -1.7900 H 0 0 0 0 0 0 -6.5228 -1.4230 -1.6289 H 0 0 0 0 0 0 -4.7695 0.1378 -2.4727 H 0 0 0 0 0 0 -3.4945 -3.6685 0.4630 H 0 0 0 0 0 0 1.1261 -0.4606 -1.2768 H 0 0 0 0 0 0 2.6705 -0.5582 -2.7931 H 0 0 0 0 0 0 5.0812 -0.1000 -2.9564 H 0 0 0 0 0 0 4.3563 4.0671 -2.0725 H 0 0 0 0 0 0 1.9353 3.6061 -1.8987 H 0 0 0 0 0 0 6.5438 3.2126 -2.6357 H 0 0 0 0 0 0 6.8328 1.5675 -2.9972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00912049 > 20.6489 > 9.21133e-05 > 1 > ZINC00912049-811 $$$$ ZINC00912692 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.5768 -7.3513 1.1278 C 0 0 0 0 0 0 8.2647 -5.8777 1.2862 C 0 0 0 0 0 0 8.6349 -5.1983 2.4649 C 0 0 0 0 0 0 8.3412 -3.8287 2.6120 C 0 0 0 0 0 0 7.6786 -3.1308 1.5842 C 0 0 0 0 0 0 7.3015 -3.8108 0.4069 C 0 0 0 0 0 0 7.5948 -5.1809 0.2593 C 0 0 0 0 0 0 7.3305 -1.4128 1.8099 S 0 0 0 0 0 0 6.9727 -0.6959 0.1815 C 0 0 0 0 0 0 6.8372 0.8107 0.2465 C 0 0 0 0 0 0 7.9147 1.6194 0.3667 C 0 0 0 0 0 0 7.7408 3.0656 0.4162 C 0 0 0 0 0 0 8.6582 3.8754 0.5229 O 0 0 0 0 0 0 6.4619 3.4854 0.3288 N 0 0 0 0 0 0 6.3460 4.4830 0.3658 H 0 0 0 0 0 0 5.3612 2.6273 0.1897 C 0 0 0 0 0 0 5.5479 1.3456 0.1436 N 0 0 0 0 0 0 4.1469 3.3082 0.1121 N 0 0 0 0 0 0 2.8342 2.9110 -0.0389 C 0 0 0 0 0 0 2.5301 1.6307 -0.1997 N 0 0 0 0 0 0 1.2359 1.3096 -0.3375 C 0 0 0 0 0 0 0.2314 2.2970 -0.3218 C 0 0 0 0 0 0 -1.1429 2.0034 -0.4664 C 0 0 0 0 0 0 -2.0875 3.0465 -0.4406 C 0 0 0 0 0 0 -1.6638 4.3786 -0.2696 C 0 0 0 0 0 0 -0.2897 4.6583 -0.1285 C 0 0 0 0 0 0 0.6723 3.6291 -0.1509 C 0 0 0 0 0 0 1.9791 3.9216 -0.0123 N 0 0 0 0 0 0 -2.6788 5.5034 -0.2441 C 0 0 0 0 0 0 0.9374 -0.1678 -0.5087 C 0 0 0 0 0 0 7.7541 -7.9535 1.5139 H 0 0 0 0 0 0 8.7280 -7.6074 0.0788 H 0 0 0 0 0 0 9.4832 -7.6182 1.6722 H 0 0 0 0 0 0 9.1439 -5.7216 3.2613 H 0 0 0 0 0 0 8.6255 -3.3096 3.5156 H 0 0 0 0 0 0 6.7819 -3.2995 -0.3877 H 0 0 0 0 0 0 7.3002 -5.6933 -0.6449 H 0 0 0 0 0 0 6.0490 -1.1267 -0.2066 H 0 0 0 0 0 0 7.7715 -0.9568 -0.5134 H 0 0 0 0 0 0 8.9074 1.2013 0.4406 H 0 0 0 0 0 0 4.1375 4.3064 0.1983 H 0 0 0 0 0 0 -1.4856 0.9879 -0.5975 H 0 0 0 0 0 0 -3.1397 2.8194 -0.5530 H 0 0 0 0 0 0 0.0512 5.6734 0.0005 H 0 0 0 0 0 0 -2.8404 5.8882 -1.2514 H 0 0 0 0 0 0 -3.6356 5.1568 0.1479 H 0 0 0 0 0 0 -2.3371 6.3243 0.3869 H 0 0 0 0 0 0 0.4439 -0.3477 -1.4634 H 0 0 0 0 0 0 1.8532 -0.7603 -0.4859 H 0 0 0 0 0 0 0.2906 -0.5198 0.2946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00912692 > -105.851 > 6.51595e-05 > 1 > ZINC00912692-812 $$$$ ZINC00916968 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.1523 1.2898 1.8719 C 0 0 0 0 0 0 -6.1117 0.6260 0.5780 N 0 0 0 0 0 0 -7.1134 0.0466 -0.1223 C 0 0 0 0 0 0 -6.6918 -0.5012 -1.2667 N 0 0 0 0 0 0 -5.3428 -0.2483 -1.3370 N 0 0 0 0 0 0 -5.0486 0.4231 -0.2244 C 0 0 0 0 0 0 -3.4378 1.0102 0.1935 S 0 0 0 0 0 0 -2.4956 0.2978 -1.2021 C 0 0 0 0 0 0 -0.9930 0.5803 -1.1744 C 0 0 0 0 0 0 -0.2672 0.0068 -1.9822 O 0 0 0 0 0 0 -0.5631 1.4518 -0.2448 N 0 0 0 0 0 0 0.7493 1.9205 0.0419 C 0 0 0 0 0 0 1.8608 1.7372 -0.8167 C 0 0 0 0 0 0 3.1253 2.2455 -0.4605 C 0 0 0 0 0 0 3.2951 2.9450 0.7490 C 0 0 0 0 0 0 2.1935 3.1392 1.6039 C 0 0 0 0 0 0 0.9291 2.6313 1.2488 C 0 0 0 0 0 0 2.3401 3.8186 2.7774 O 0 0 0 0 0 0 -8.5135 -0.0115 0.2896 C 0 0 0 0 0 0 -9.1878 1.1449 0.7290 C 0 0 0 0 0 0 -10.5343 1.0699 1.1295 C 0 0 0 0 0 0 -11.2294 -0.1646 1.0920 C 0 0 0 0 0 0 -10.5602 -1.3264 0.6412 C 0 0 0 0 0 0 -9.2035 -1.2391 0.2416 C 0 0 0 0 0 0 -11.2860 -2.4995 0.6210 O 0 0 0 0 0 0 -10.6732 -3.6661 0.0927 C 0 0 0 0 0 0 -12.5474 -0.3091 1.4726 O 0 0 0 0 0 0 -13.2624 0.8414 1.8961 C 0 0 0 0 0 0 -6.2627 2.3647 1.7290 H 0 0 0 0 0 0 -6.9857 0.9154 2.4664 H 0 0 0 0 0 0 -5.2327 1.0962 2.4245 H 0 0 0 0 0 0 -2.8948 0.6826 -2.1412 H 0 0 0 0 0 0 -2.6379 -0.7835 -1.2147 H 0 0 0 0 0 0 -1.2976 1.7830 0.3640 H 0 0 0 0 0 0 1.7710 1.2155 -1.7576 H 0 0 0 0 0 0 3.9665 2.0977 -1.1217 H 0 0 0 0 0 0 4.2716 3.3281 1.0063 H 0 0 0 0 0 0 0.0972 2.7910 1.9191 H 0 0 0 0 0 0 3.2233 4.1134 2.9378 H 0 0 0 0 0 0 -8.6760 2.0957 0.7527 H 0 0 0 0 0 0 -11.0149 1.9774 1.4600 H 0 0 0 0 0 0 -8.6636 -2.1057 -0.1086 H 0 0 0 0 0 0 -10.3642 -3.5212 -0.9434 H 0 0 0 0 0 0 -9.8119 -3.9690 0.6895 H 0 0 0 0 0 0 -11.3901 -4.4869 0.1102 H 0 0 0 0 0 0 -12.8170 1.2815 2.7892 H 0 0 0 0 0 0 -13.3132 1.5926 1.1068 H 0 0 0 0 0 0 -14.2846 0.5563 2.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00916968 > 2.51822 > 5.92819e-05 > 1 > ZINC00916968-813 $$$$ ZINC00917160 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -12.2533 9.3676 0.7966 C 0 0 0 0 0 0 -12.1515 8.1668 -0.1287 C 0 0 0 0 0 0 -13.2436 7.8784 -0.9723 C 0 0 0 0 0 0 -13.1921 6.7874 -1.8551 C 0 0 0 0 0 0 -12.0475 5.9745 -1.9021 C 0 0 0 0 0 0 -10.9452 6.2383 -1.0552 C 0 0 0 0 0 0 -10.9950 7.3429 -0.1633 C 0 0 0 0 0 0 -9.8015 7.6283 0.7451 C 0 0 0 0 0 0 -9.7537 5.4616 -1.0927 N 0 0 0 0 0 0 -9.5433 4.2108 -1.5381 C 0 0 0 0 0 0 -10.4058 3.4890 -2.0311 O 0 0 0 0 0 0 -8.1200 3.6708 -1.4033 C 0 0 0 0 0 0 -7.0020 4.7000 -0.3906 S 0 0 0 0 0 0 -5.5627 3.7010 -0.5143 C 0 0 0 0 0 0 -5.3824 2.5670 -1.1949 N 0 0 0 0 0 0 -4.0784 2.1954 -0.9586 N 0 0 0 0 0 0 -3.5750 3.1375 -0.1530 C 0 0 0 0 0 0 -4.4620 4.1138 0.1617 O 0 0 0 0 0 0 -2.1881 3.2030 0.4014 C 0 0 0 0 0 0 -1.3587 2.0879 -0.0301 N 0 0 0 0 0 0 -0.0755 1.8360 0.2763 C 0 0 0 0 0 0 0.6689 2.6943 1.1164 C 0 0 0 0 0 0 2.0131 2.3989 1.4165 C 0 0 0 0 0 0 2.6192 1.2481 0.8806 C 0 0 0 0 0 0 1.8819 0.3908 0.0438 C 0 0 0 0 0 0 0.5377 0.6840 -0.2578 C 0 0 0 0 0 0 3.9104 0.9663 1.1701 F 0 0 0 0 0 0 -12.2548 9.0473 1.8387 H 0 0 0 0 0 0 -11.4165 10.0480 0.6372 H 0 0 0 0 0 0 -13.1712 9.9294 0.6216 H 0 0 0 0 0 0 -14.1299 8.4962 -0.9520 H 0 0 0 0 0 0 -14.0292 6.5748 -2.5037 H 0 0 0 0 0 0 -12.0353 5.1565 -2.6063 H 0 0 0 0 0 0 -8.9722 8.0241 0.1586 H 0 0 0 0 0 0 -10.0201 8.3428 1.5360 H 0 0 0 0 0 0 -9.4696 6.7154 1.2405 H 0 0 0 0 0 0 -8.9459 5.8787 -0.6557 H 0 0 0 0 0 0 -7.7015 3.5615 -2.4044 H 0 0 0 0 0 0 -8.1740 2.6710 -0.9707 H 0 0 0 0 0 0 -2.2502 3.2145 1.4901 H 0 0 0 0 0 0 -1.7328 4.1425 0.0865 H 0 0 0 0 0 0 -1.8545 1.4426 -0.6370 H 0 0 0 0 0 0 0.2270 3.5831 1.5400 H 0 0 0 0 0 0 2.5836 3.0533 2.0581 H 0 0 0 0 0 0 2.3509 -0.4914 -0.3653 H 0 0 0 0 0 0 -0.0138 0.0148 -0.9021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00917160 > -26.6644 > 0.000118463 > 1 > ZINC00917160-814 $$$$ ZINC00917170 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9340 -0.8735 3.3117 C 0 0 0 0 0 0 1.2211 -1.0236 1.9777 C 0 0 0 0 0 0 1.9777 -1.3410 0.8296 C 0 0 0 0 0 0 1.3489 -1.4872 -0.4200 C 0 0 0 0 0 0 -0.0429 -1.3199 -0.5266 C 0 0 0 0 0 0 -0.8056 -1.0037 0.6131 C 0 0 0 0 0 0 -0.1818 -0.8449 1.8750 C 0 0 0 0 0 0 -0.8979 -0.5405 3.0660 N 0 0 0 0 0 0 -2.1533 -0.0960 3.2487 C 0 0 0 0 0 0 -2.9519 0.1299 2.3427 O 0 0 0 0 0 0 -2.5877 0.1471 4.7023 C 0 0 1 0 0 0 -2.8635 1.2019 4.7312 H 0 0 0 0 0 0 -3.8312 -0.6937 5.0447 C 0 0 0 0 0 0 -1.2500 -0.1226 5.9261 S 0 0 0 0 0 0 -1.8151 0.9091 7.2352 C 0 0 0 0 0 0 -2.8707 1.7249 7.2803 N 0 0 0 0 0 0 -2.8509 2.2947 8.5333 N 0 0 0 0 0 0 -1.7842 1.7810 9.1468 C 0 0 0 0 0 0 -1.0870 0.9000 8.3790 O 0 0 0 0 0 0 -1.3090 2.0716 10.5342 C 0 0 0 0 0 0 -0.1195 1.3141 10.9011 N 0 0 0 0 0 0 0.5524 1.3417 12.0642 C 0 0 0 0 0 0 0.1494 2.1717 13.1344 C 0 0 0 0 0 0 0.8779 2.1752 14.3400 C 0 0 0 0 0 0 2.0096 1.3521 14.4830 C 0 0 0 0 0 0 2.4144 0.5241 13.4203 C 0 0 0 0 0 0 1.6877 0.5187 12.2137 C 0 0 0 0 0 0 2.7082 1.3567 15.6415 F 0 0 0 0 0 0 1.5719 -1.6155 4.0239 H 0 0 0 0 0 0 3.0104 -1.0108 3.2054 H 0 0 0 0 0 0 1.7652 0.1213 3.7252 H 0 0 0 0 0 0 3.0474 -1.4748 0.8994 H 0 0 0 0 0 0 1.9331 -1.7300 -1.2959 H 0 0 0 0 0 0 -0.5308 -1.4359 -1.4834 H 0 0 0 0 0 0 -1.8722 -0.8953 0.4904 H 0 0 0 0 0 0 -0.3778 -0.6329 3.9253 H 0 0 0 0 0 0 -4.2282 -0.4387 6.0268 H 0 0 0 0 0 0 -4.6325 -0.5277 4.3230 H 0 0 0 0 0 0 -3.6011 -1.7595 5.0420 H 0 0 0 0 0 0 -1.1032 3.1399 10.6101 H 0 0 0 0 0 0 -2.1185 1.8451 11.2291 H 0 0 0 0 0 0 0.2086 0.7025 10.1635 H 0 0 0 0 0 0 -0.7151 2.8127 13.0508 H 0 0 0 0 0 0 0.5713 2.8089 15.1586 H 0 0 0 0 0 0 3.2836 -0.1060 13.5348 H 0 0 0 0 0 0 2.0135 -0.1237 11.4089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00917170 > 11_R_14_9_13_12 > -22.914 > 6.60297e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC00917170-815 $$$$ ZINC00917172 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.3543 5.7460 2.2988 C 0 0 0 0 0 0 -3.1686 7.0692 1.5742 C 0 0 0 0 0 0 -3.8744 8.2032 2.0292 C 0 0 0 0 0 0 -3.7255 9.4425 1.3809 C 0 0 0 0 0 0 -2.8710 9.5527 0.2700 C 0 0 0 0 0 0 -2.1634 8.4269 -0.1911 C 0 0 0 0 0 0 -2.2986 7.1759 0.4596 C 0 0 0 0 0 0 -1.6228 5.9983 0.0345 N 0 0 0 0 0 0 -0.5949 5.8311 -0.8154 C 0 0 0 0 0 0 -0.0320 6.7424 -1.4176 O 0 0 0 0 0 0 -0.1052 4.3893 -1.0205 C 0 0 2 0 0 0 0.9462 4.4152 -0.7318 H 0 0 0 0 0 0 -0.1958 3.9922 -2.5052 C 0 0 0 0 0 0 -0.9553 3.1641 0.0450 S 0 0 0 0 0 0 0.2781 1.9109 0.1225 C 0 0 0 0 0 0 1.5083 1.8960 -0.3963 N 0 0 0 0 0 0 2.0497 0.6824 -0.0392 N 0 0 0 0 0 0 1.1021 0.0598 0.6701 C 0 0 0 0 0 0 -0.0362 0.7835 0.8083 O 0 0 0 0 0 0 1.1867 -1.2964 1.2934 C 0 0 0 0 0 0 2.4755 -1.9351 1.0731 N 0 0 0 0 0 0 2.8894 -3.1430 1.4897 C 0 0 0 0 0 0 2.0533 -3.9926 2.2485 C 0 0 0 0 0 0 2.5206 -5.2532 2.6686 C 0 0 0 0 0 0 3.8216 -5.6709 2.3340 C 0 0 0 0 0 0 4.6573 -4.8283 1.5788 C 0 0 0 0 0 0 4.1924 -3.5673 1.1575 C 0 0 0 0 0 0 4.2684 -6.8821 2.7386 F 0 0 0 0 0 0 -2.3991 5.3801 2.6768 H 0 0 0 0 0 0 -4.0301 5.8488 3.1482 H 0 0 0 0 0 0 -3.7752 4.9980 1.6264 H 0 0 0 0 0 0 -4.5361 8.1305 2.8801 H 0 0 0 0 0 0 -4.2682 10.3077 1.7337 H 0 0 0 0 0 0 -2.7571 10.5014 -0.2339 H 0 0 0 0 0 0 -1.5270 8.5517 -1.0536 H 0 0 0 0 0 0 -1.9315 5.1382 0.4618 H 0 0 0 0 0 0 0.2654 3.0222 -2.6885 H 0 0 0 0 0 0 -1.2328 3.9390 -2.8379 H 0 0 0 0 0 0 0.3175 4.7157 -3.1407 H 0 0 0 0 0 0 1.0040 -1.1980 2.3640 H 0 0 0 0 0 0 0.3930 -1.9187 0.8787 H 0 0 0 0 0 0 3.1100 -1.3595 0.5283 H 0 0 0 0 0 0 1.0514 -3.6955 2.5180 H 0 0 0 0 0 0 1.8835 -5.9039 3.2484 H 0 0 0 0 0 0 5.6551 -5.1527 1.3241 H 0 0 0 0 0 0 4.8475 -2.9330 0.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00917172 > 11_S_14_9_13_12 > -22.2368 > 0.000117675 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00917172-816 $$$$ ZINC00917634 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.4383 -1.8331 -2.7046 C 0 0 0 0 0 0 -6.4176 -1.0455 -1.9096 C 0 0 0 0 0 0 -6.4778 -1.0250 -0.5018 C 0 0 0 0 0 0 -5.5310 -0.2891 0.2366 C 0 0 0 0 0 0 -4.5164 0.4335 -0.4232 C 0 0 0 0 0 0 -4.4594 0.4133 -1.8346 C 0 0 0 0 0 0 -5.4063 -0.3224 -2.5733 C 0 0 0 0 0 0 -3.6284 1.1239 0.3143 N 0 0 0 0 0 0 -2.5784 2.0102 -0.1641 C 0 0 0 0 0 0 -1.6860 2.4826 0.9383 C 0 0 0 0 0 0 -1.8181 3.6700 1.5296 N 0 0 0 0 0 0 -0.8289 3.7112 2.4862 N 0 0 0 0 0 0 -0.1927 2.5405 2.3976 C 0 0 0 0 0 0 -0.6942 1.7255 1.4497 N 0 0 0 0 0 0 -0.2655 0.3853 1.0822 C 0 0 0 0 0 0 1.1776 2.0646 3.4003 S 0 0 0 0 0 0 1.3010 3.5529 4.4543 C 0 0 0 0 0 0 2.4155 3.5083 5.5008 C 0 0 0 0 0 0 2.5316 4.4464 6.2843 O 0 0 0 0 0 0 3.2056 2.4222 5.4895 N 0 0 0 0 0 0 4.3107 2.0620 6.3098 C 0 0 0 0 0 0 4.8612 2.8963 7.3144 C 0 0 0 0 0 0 5.9605 2.4595 8.0792 C 0 0 0 0 0 0 6.5228 1.1901 7.8502 C 0 0 0 0 0 0 5.9840 0.3569 6.8523 C 0 0 0 0 0 0 4.8851 0.7891 6.0851 C 0 0 0 0 0 0 4.2487 -0.2590 4.8648 Cl 0 0 0 0 0 0 -8.2987 -1.2054 -2.9380 H 0 0 0 0 0 0 -7.0106 -2.1922 -3.6411 H 0 0 0 0 0 0 -7.7874 -2.6992 -2.1415 H 0 0 0 0 0 0 -7.2503 -1.5717 0.0192 H 0 0 0 0 0 0 -5.5949 -0.2877 1.3147 H 0 0 0 0 0 0 -3.6983 0.9588 -2.3709 H 0 0 0 0 0 0 -5.3524 -0.3262 -3.6522 H 0 0 0 0 0 0 -3.8161 1.2072 1.3042 H 0 0 0 0 0 0 -3.0320 2.8792 -0.6433 H 0 0 0 0 0 0 -1.9722 1.5095 -0.9195 H 0 0 0 0 0 0 -0.0138 -0.1843 1.9772 H 0 0 0 0 0 0 0.6134 0.4462 0.4404 H 0 0 0 0 0 0 -1.0591 -0.1446 0.5556 H 0 0 0 0 0 0 1.4625 4.4278 3.8235 H 0 0 0 0 0 0 0.3537 3.7043 4.9730 H 0 0 0 0 0 0 2.9543 1.7386 4.7868 H 0 0 0 0 0 0 4.4632 3.8778 7.5205 H 0 0 0 0 0 0 6.3716 3.1039 8.8433 H 0 0 0 0 0 0 7.3662 0.8568 8.4379 H 0 0 0 0 0 0 6.4135 -0.6175 6.6724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC00917634 > -19.1567 > 0.000163534 > 1 > ZINC00917634-817 $$$$ ZINC00917675 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.5423 8.5405 3.3136 C 0 0 0 0 0 0 2.3343 7.2336 2.5767 C 0 0 0 0 0 0 1.0574 6.6387 2.5349 C 0 0 0 0 0 0 0.8637 5.4260 1.8458 C 0 0 0 0 0 0 1.9421 4.7966 1.1915 C 0 0 0 0 0 0 3.2206 5.3961 1.2328 C 0 0 0 0 0 0 3.4146 6.6090 1.9218 C 0 0 0 0 0 0 1.7202 3.6386 0.5443 N 0 0 0 0 0 0 2.6584 2.8900 -0.2781 C 0 0 0 0 0 0 2.1093 1.5675 -0.7074 C 0 0 0 0 0 0 1.5629 1.3551 -1.9044 N 0 0 0 0 0 0 1.1734 0.0348 -1.8967 N 0 0 0 0 0 0 1.5070 -0.4326 -0.6913 C 0 0 0 0 0 0 2.0898 0.4881 0.1008 N 0 0 0 0 0 0 2.5705 0.3424 1.4655 C 0 0 0 0 0 0 1.2364 -2.0893 -0.1483 S 0 0 0 0 0 0 0.3063 -2.7180 -1.5913 C 0 0 0 0 0 0 -0.1467 -4.1739 -1.4772 C 0 0 0 0 0 0 -0.9361 -4.6178 -2.3065 O 0 0 0 0 0 0 0.3574 -4.8808 -0.4502 N 0 0 0 0 0 0 0.1364 -6.2333 -0.0738 C 0 0 0 0 0 0 0.5362 -6.6129 1.2260 C 0 0 0 0 0 0 0.3633 -7.9389 1.6687 C 0 0 0 0 0 0 -0.2048 -8.8994 0.8129 C 0 0 0 0 0 0 -0.5972 -8.5345 -0.4873 C 0 0 0 0 0 0 -0.4258 -7.2093 -0.9333 C 0 0 0 0 0 0 -0.3692 -10.1729 1.2394 F 0 0 0 0 0 0 3.5570 8.6093 3.7069 H 0 0 0 0 0 0 2.3766 9.3820 2.6406 H 0 0 0 0 0 0 1.8509 8.6297 4.1521 H 0 0 0 0 0 0 0.2201 7.1093 3.0293 H 0 0 0 0 0 0 -0.1229 4.9871 1.8270 H 0 0 0 0 0 0 4.0664 4.9431 0.7390 H 0 0 0 0 0 0 4.3970 7.0577 1.9422 H 0 0 0 0 0 0 0.7575 3.3503 0.4335 H 0 0 0 0 0 0 3.5919 2.7268 0.2612 H 0 0 0 0 0 0 2.9013 3.4732 -1.1677 H 0 0 0 0 0 0 3.5504 -0.1348 1.4586 H 0 0 0 0 0 0 2.6474 1.3136 1.9543 H 0 0 0 0 0 0 1.8783 -0.2723 2.0413 H 0 0 0 0 0 0 -0.5771 -2.0971 -1.7454 H 0 0 0 0 0 0 0.9216 -2.6242 -2.4869 H 0 0 0 0 0 0 0.9423 -4.3318 0.1633 H 0 0 0 0 0 0 0.9741 -5.8903 1.8989 H 0 0 0 0 0 0 0.6654 -8.2247 2.6651 H 0 0 0 0 0 0 -1.0286 -9.2750 -1.1442 H 0 0 0 0 0 0 -0.7284 -6.9705 -1.9416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00917675 > -18.3928 > 0.000102418 > 1 > ZINC00917675-818 $$$$ ZINC00917695 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.2441 -5.5232 0.9533 C 0 0 0 0 0 0 12.5596 -4.2842 1.1018 C 0 0 0 0 0 0 11.2278 -4.5479 0.9326 C 0 0 0 0 0 0 11.0458 -5.8812 0.6869 O 0 0 0 0 0 0 12.2796 -6.4575 0.7032 C 0 0 0 0 0 0 10.0576 -3.6494 0.9770 C 0 0 0 0 0 0 10.2008 -2.4468 1.1903 O 0 0 0 0 0 0 8.8843 -4.2622 0.7634 N 0 0 0 0 0 0 7.5612 -3.7436 0.7166 C 0 0 0 0 0 0 7.2171 -2.4173 1.0724 C 0 0 0 0 0 0 5.8794 -1.9849 1.0031 C 0 0 0 0 0 0 4.8587 -2.8654 0.5904 C 0 0 0 0 0 0 5.2029 -4.1904 0.2302 C 0 0 0 0 0 0 6.5402 -4.6258 0.2982 C 0 0 0 0 0 0 6.9192 -6.2544 -0.1447 Cl 0 0 0 0 0 0 3.5351 -2.3483 0.5313 N 0 0 0 0 0 0 2.3653 -3.0070 0.4721 C 0 0 0 0 0 0 2.2404 -4.2262 0.5618 O 0 0 0 0 0 0 1.1565 -2.1207 0.3948 C 0 0 0 0 0 0 1.1706 -0.9276 -0.3660 C 0 0 0 0 0 0 0.0196 -0.1189 -0.4407 C 0 0 0 0 0 0 -1.1584 -0.4954 0.2308 C 0 0 0 0 0 0 -1.1780 -1.6874 1.0007 C 0 0 0 0 0 0 -0.0292 -2.4983 1.0616 C 0 0 0 0 0 0 -2.3054 -2.0775 1.6866 O 0 0 0 0 0 0 -3.2774 -1.0515 1.8537 C 0 0 0 0 0 0 -3.4861 -0.3194 0.5189 C 0 0 0 0 0 0 -2.2704 0.3081 0.1258 O 0 0 0 0 0 0 14.3068 -5.7070 1.0208 H 0 0 0 0 0 0 12.9785 -3.3095 1.3078 H 0 0 0 0 0 0 12.2960 -7.5232 0.5219 H 0 0 0 0 0 0 8.9702 -5.2513 0.5731 H 0 0 0 0 0 0 7.9586 -1.7084 1.4071 H 0 0 0 0 0 0 5.6491 -0.9664 1.2812 H 0 0 0 0 0 0 4.4586 -4.8952 -0.1087 H 0 0 0 0 0 0 3.4424 -1.3471 0.5831 H 0 0 0 0 0 0 2.0529 -0.6307 -0.9144 H 0 0 0 0 0 0 0.0304 0.7875 -1.0282 H 0 0 0 0 0 0 -0.0566 -3.4146 1.6348 H 0 0 0 0 0 0 -4.2111 -1.5017 2.1907 H 0 0 0 0 0 0 -2.9537 -0.3573 2.6306 H 0 0 0 0 0 0 -3.8131 -1.0131 -0.2570 H 0 0 0 0 0 0 -4.2600 0.4416 0.6194 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00917695 > 13.9569 > 0.000144783 > 1 > ZINC00917695-819 $$$$ ZINC00917699 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3310 -2.8245 -0.3733 C 0 0 0 0 0 0 -3.9317 -2.2380 -0.4002 C 0 0 0 0 0 0 -3.7142 -0.9668 -0.9716 C 0 0 0 0 0 0 -2.4191 -0.4140 -1.0033 C 0 0 0 0 0 0 -1.3265 -1.1249 -0.4539 C 0 0 0 0 0 0 -1.5469 -2.4040 0.0998 C 0 0 0 0 0 0 -2.8398 -2.9588 0.1340 C 0 0 0 0 0 0 -3.0667 -4.5214 0.8346 Cl 0 0 0 0 0 0 0.0640 -0.5628 -0.4898 C 0 0 0 0 0 0 1.0335 -1.3071 -0.6148 O 0 0 0 0 0 0 0.1332 0.7629 -0.2820 N 0 0 0 0 0 0 1.2739 1.6121 -0.2752 C 0 0 0 0 0 0 2.4880 1.2846 -0.9200 C 0 0 0 0 0 0 3.5695 2.1829 -0.8967 C 0 0 0 0 0 0 3.4514 3.4272 -0.2348 C 0 0 0 0 0 0 2.2432 3.7683 0.4120 C 0 0 0 0 0 0 1.1579 2.8570 0.3789 C 0 0 0 0 0 0 2.1993 4.9961 1.0446 O 0 0 0 0 0 0 1.0131 5.3590 1.7359 C 0 0 0 0 0 0 4.4907 4.3907 -0.1560 N 0 0 0 0 0 0 5.6944 4.4354 -0.7448 C 0 0 0 0 0 0 6.1422 3.5855 -1.5127 O 0 0 0 0 0 0 6.4918 5.6313 -0.4070 C 0 0 0 0 0 0 7.7432 6.0084 -0.8120 C 0 0 0 0 0 0 8.0213 7.2523 -0.1788 C 0 0 0 0 0 0 6.9175 7.5474 0.5697 C 0 0 0 0 0 0 5.9759 6.5716 0.4425 O 0 0 0 0 0 0 -5.6384 -3.0238 0.6537 H 0 0 0 0 0 0 -6.0597 -2.1478 -0.8196 H 0 0 0 0 0 0 -5.3576 -3.7634 -0.9272 H 0 0 0 0 0 0 -4.5395 -0.4135 -1.3967 H 0 0 0 0 0 0 -2.2730 0.5506 -1.4685 H 0 0 0 0 0 0 -0.7163 -2.9662 0.5038 H 0 0 0 0 0 0 -0.7486 1.1924 -0.0573 H 0 0 0 0 0 0 2.6146 0.3498 -1.4466 H 0 0 0 0 0 0 4.4798 1.8876 -1.3953 H 0 0 0 0 0 0 0.2245 3.0976 0.8623 H 0 0 0 0 0 0 0.1612 5.4261 1.0580 H 0 0 0 0 0 0 0.7858 4.6537 2.5365 H 0 0 0 0 0 0 1.1485 6.3400 2.1912 H 0 0 0 0 0 0 4.2782 5.1933 0.4192 H 0 0 0 0 0 0 8.3732 5.4447 -1.4854 H 0 0 0 0 0 0 8.9154 7.8535 -0.2609 H 0 0 0 0 0 0 6.6494 8.3688 1.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00917699 > 6.46895 > 0.000141187 > 1 > ZINC00917699-820 $$$$ ZINC00917715 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.2310 -2.3000 1.1987 C 0 0 0 0 0 0 4.2752 -1.3641 1.1271 C 0 0 0 0 0 0 4.0020 -0.0280 0.7811 C 0 0 0 0 0 0 2.6766 0.4094 0.5138 C 0 0 0 0 0 0 1.6337 -0.5592 0.5646 C 0 0 0 0 0 0 1.9160 -1.8971 0.9116 C 0 0 0 0 0 0 0.1960 -0.2061 0.2275 C 0 0 0 0 0 0 -0.0448 1.2999 0.1412 C 0 0 0 0 0 0 1.1124 2.0073 -0.5711 C 0 0 0 0 0 0 2.3833 1.7760 0.1426 N 0 0 0 0 0 0 3.1640 2.8342 0.5111 C 0 0 0 0 0 0 3.9598 2.7900 1.4507 O 0 0 0 0 0 0 3.0324 4.1645 -0.2444 C 0 0 0 0 0 0 4.5109 5.2266 -0.1710 S 0 0 0 0 0 0 3.8734 6.5961 -1.0605 C 0 0 0 0 0 0 2.6870 6.7271 -1.6609 N 0 0 0 0 0 0 2.6878 7.9872 -2.2158 N 0 0 0 0 0 0 3.8735 8.5169 -1.9083 C 0 0 0 0 0 0 4.6687 7.6868 -1.1808 O 0 0 0 0 0 0 4.3832 9.8741 -2.2732 C 0 0 0 0 0 0 5.7236 10.1351 -1.7653 N 0 0 0 0 0 0 6.4641 11.2461 -1.9131 C 0 0 0 0 0 0 5.9882 12.3646 -2.6335 C 0 0 0 0 0 0 6.7922 13.5133 -2.7684 C 0 0 0 0 0 0 8.0722 13.5510 -2.1862 C 0 0 0 0 0 0 8.5500 12.4399 -1.4680 C 0 0 0 0 0 0 7.7480 11.2900 -1.3317 C 0 0 0 0 0 0 8.8430 14.6552 -2.3169 F 0 0 0 0 0 0 3.4396 -3.3263 1.4639 H 0 0 0 0 0 0 5.2904 -1.6687 1.3358 H 0 0 0 0 0 0 4.8402 0.6506 0.7233 H 0 0 0 0 0 0 1.1196 -2.6260 0.9528 H 0 0 0 0 0 0 -0.0381 -0.6674 -0.7327 H 0 0 0 0 0 0 -0.4770 -0.6509 0.9618 H 0 0 0 0 0 0 -0.9946 1.5016 -0.3552 H 0 0 0 0 0 0 -0.1319 1.7052 1.1507 H 0 0 0 0 0 0 1.2145 1.6287 -1.5891 H 0 0 0 0 0 0 0.8311 3.0554 -0.6609 H 0 0 0 0 0 0 2.8241 3.9710 -1.2971 H 0 0 0 0 0 0 2.1896 4.7155 0.1735 H 0 0 0 0 0 0 4.3777 9.9628 -3.3602 H 0 0 0 0 0 0 3.6897 10.6189 -1.8810 H 0 0 0 0 0 0 6.1089 9.3596 -1.2386 H 0 0 0 0 0 0 5.0100 12.3612 -3.0898 H 0 0 0 0 0 0 6.4301 14.3688 -3.3186 H 0 0 0 0 0 0 9.5330 12.4732 -1.0227 H 0 0 0 0 0 0 8.1314 10.4464 -0.7766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00917715 > 12.5511 > 9.29527e-05 > 1 > ZINC00917715-821 $$$$ ZINC00917727 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -14.7567 2.4633 1.8962 C 0 0 0 0 0 0 -14.3778 3.8194 1.7148 O 0 0 0 0 0 0 -13.1273 4.0870 1.1960 C 0 0 0 0 0 0 -12.1575 3.0904 0.9331 C 0 0 0 0 0 0 -10.8946 3.4314 0.4068 C 0 0 0 0 0 0 -10.6069 4.7828 0.1105 C 0 0 0 0 0 0 -11.5611 5.7961 0.3686 C 0 0 0 0 0 0 -12.8115 5.4371 0.9193 C 0 0 0 0 0 0 -13.7382 6.4186 1.1587 O 0 0 0 0 0 0 -13.7686 6.8401 2.5112 C 0 0 0 0 0 0 -11.3433 7.1358 0.1202 O 0 0 0 0 0 0 -10.1328 7.5218 -0.5125 C 0 0 0 0 0 0 -9.8930 2.3490 0.1287 C 0 0 0 0 0 0 -10.2688 1.2268 -0.2037 O 0 0 0 0 0 0 -8.6171 2.6973 0.3654 N 0 0 0 0 0 0 -7.4199 1.9530 0.1796 C 0 0 0 0 0 0 -7.3420 0.7568 -0.5726 C 0 0 0 0 0 0 -6.1106 0.0911 -0.7160 C 0 0 0 0 0 0 -4.9466 0.6157 -0.1246 C 0 0 0 0 0 0 -5.0003 1.8184 0.6094 C 0 0 0 0 0 0 -6.2459 2.4742 0.7643 C 0 0 0 0 0 0 -3.7879 2.2872 1.1862 N 0 0 0 0 0 0 -3.4742 3.5172 1.6322 C 0 0 0 0 0 0 -4.2129 4.4963 1.5387 O 0 0 0 0 0 0 -2.1145 3.6860 2.1918 C 0 0 0 0 0 0 -1.3894 4.8300 2.4065 C 0 0 0 0 0 0 -0.1094 4.5861 2.9884 C 0 0 0 0 0 0 0.1245 3.2555 3.2212 C 0 0 0 0 0 0 -1.2310 2.2727 2.7341 S 0 0 0 0 0 0 -14.7177 1.9084 0.9577 H 0 0 0 0 0 0 -14.1261 1.9691 2.6363 H 0 0 0 0 0 0 -15.7834 2.4232 2.2596 H 0 0 0 0 0 0 -12.3586 2.0477 1.1298 H 0 0 0 0 0 0 -9.6519 5.0290 -0.3268 H 0 0 0 0 0 0 -14.0559 6.0271 3.1791 H 0 0 0 0 0 0 -12.7964 7.2230 2.8248 H 0 0 0 0 0 0 -14.4979 7.6415 2.6266 H 0 0 0 0 0 0 -10.1391 8.6002 -0.6702 H 0 0 0 0 0 0 -9.2663 7.2851 0.1062 H 0 0 0 0 0 0 -10.0235 7.0473 -1.4887 H 0 0 0 0 0 0 -8.5026 3.6184 0.7559 H 0 0 0 0 0 0 -8.2103 0.3303 -1.0527 H 0 0 0 0 0 0 -6.0610 -0.8246 -1.2870 H 0 0 0 0 0 0 -4.0117 0.0891 -0.2511 H 0 0 0 0 0 0 -6.3155 3.3819 1.3440 H 0 0 0 0 0 0 -3.0373 1.6179 1.2423 H 0 0 0 0 0 0 -1.7417 5.8226 2.1639 H 0 0 0 0 0 0 0.5810 5.3864 3.2152 H 0 0 0 0 0 0 1.0016 2.7943 3.6538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC00917727 > 29.5207 > 4.31889e-05 > 1 > ZINC00917727-822 $$$$ ZINC00917732 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2103 3.7243 0.2026 C 0 0 0 0 0 0 1.0912 3.2465 0.5085 O 0 0 0 0 0 0 1.3475 1.9038 0.3391 C 0 0 0 0 0 0 2.6477 1.4585 0.6441 C 0 0 0 0 0 0 3.0030 0.1036 0.5018 C 0 0 0 0 0 0 2.0526 -0.8382 0.0419 C 0 0 0 0 0 0 0.7470 -0.3965 -0.2569 C 0 0 0 0 0 0 0.3946 0.9594 -0.1138 C 0 0 0 0 0 0 2.3184 -2.2254 -0.1200 N 0 0 0 0 0 0 3.4839 -2.8966 -0.1106 C 0 0 0 0 0 0 4.5872 -2.3809 0.0472 O 0 0 0 0 0 0 3.4064 -4.4069 -0.3209 C 0 0 0 0 0 0 1.7301 -5.0497 -0.6517 S 0 0 0 0 0 0 2.0146 -6.8043 -0.6999 C 0 0 0 0 0 0 3.2899 -7.2095 -0.7514 N 0 0 0 0 0 0 3.3502 -8.5710 -0.7913 C 0 0 0 0 0 0 2.2124 -9.4229 -0.7794 C 0 0 0 0 0 0 2.7147 -10.7756 -0.8322 C 0 0 0 0 0 0 2.1444 -12.0708 -0.8500 C 0 0 0 0 0 0 2.9619 -13.2154 -0.9070 C 0 0 0 0 0 0 4.3633 -13.0935 -0.9474 C 0 0 0 0 0 0 4.9638 -11.8129 -0.9310 C 0 0 0 0 0 0 4.1399 -10.6736 -0.8740 C 0 0 0 0 0 0 4.5063 -9.3323 -0.8486 N 0 0 0 0 0 0 5.4540 -8.9856 -0.8694 H 0 0 0 0 0 0 6.3223 -11.5877 -0.9673 O 0 0 0 0 0 0 7.1856 -12.7144 -1.0249 C 0 0 0 0 0 0 0.4313 -12.2695 -0.8018 Cl 0 0 0 0 0 0 0.9852 -8.8859 -0.7264 N 0 0 0 0 0 0 0.8962 -7.5442 -0.6874 N 0 0 0 0 0 0 -0.9658 3.2553 0.8344 H 0 0 0 0 0 0 -0.2507 4.7984 0.3834 H 0 0 0 0 0 0 -0.4601 3.5572 -0.8461 H 0 0 0 0 0 0 3.3837 2.1671 0.9943 H 0 0 0 0 0 0 4.0108 -0.1837 0.7590 H 0 0 0 0 0 0 -0.0002 -1.0950 -0.6042 H 0 0 0 0 0 0 -0.6154 1.2493 -0.3582 H 0 0 0 0 0 0 1.5185 -2.8137 -0.3060 H 0 0 0 0 0 0 4.0619 -4.6696 -1.1517 H 0 0 0 0 0 0 3.8059 -4.8923 0.5700 H 0 0 0 0 0 0 2.5062 -14.1947 -0.9196 H 0 0 0 0 0 0 4.9521 -13.9969 -0.9907 H 0 0 0 0 0 0 7.0129 -13.3036 -1.9266 H 0 0 0 0 0 0 8.2208 -12.3740 -1.0478 H 0 0 0 0 0 0 7.0682 -13.3522 -0.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 30 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC00917732 > -10.3252 > 0.000129876 > 1 > ZINC00917732-823 $$$$ ZINC00917733 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -15.3336 4.7325 2.0704 C 0 0 0 0 0 0 -14.3280 3.7545 1.8514 O 0 0 0 0 0 0 -13.1487 4.1486 1.2570 C 0 0 0 0 0 0 -12.1885 3.1443 1.0336 C 0 0 0 0 0 0 -10.9447 3.4445 0.4419 C 0 0 0 0 0 0 -10.6747 4.7723 0.0434 C 0 0 0 0 0 0 -11.6162 5.7966 0.2543 C 0 0 0 0 0 0 -12.8541 5.4794 0.8677 C 0 0 0 0 0 0 -11.2541 7.0591 -0.1628 O 0 0 0 0 0 0 -12.1822 8.1193 0.0130 C 0 0 0 0 0 0 -9.9484 2.3480 0.2071 C 0 0 0 0 0 0 -10.3278 1.2028 -0.0303 O 0 0 0 0 0 0 -8.6665 2.7174 0.3680 N 0 0 0 0 0 0 -7.4758 1.9572 0.2066 C 0 0 0 0 0 0 -7.4170 0.7268 -0.4898 C 0 0 0 0 0 0 -6.1937 0.0430 -0.6148 C 0 0 0 0 0 0 -5.0190 0.5828 -0.0596 C 0 0 0 0 0 0 -5.0533 1.8188 0.6183 C 0 0 0 0 0 0 -6.2906 2.4950 0.7529 C 0 0 0 0 0 0 -3.8295 2.2980 1.1619 N 0 0 0 0 0 0 -3.4997 3.5380 1.5664 C 0 0 0 0 0 0 -4.2309 4.5206 1.4548 O 0 0 0 0 0 0 -2.1305 3.7114 2.1008 C 0 0 0 0 0 0 -1.3928 4.8551 2.2701 C 0 0 0 0 0 0 -0.1064 4.6177 2.8405 C 0 0 0 0 0 0 0.1199 3.2928 3.1102 C 0 0 0 0 0 0 -1.2508 2.3076 2.6729 S 0 0 0 0 0 0 -14.9873 5.5159 2.7458 H 0 0 0 0 0 0 -15.6645 5.1812 1.1328 H 0 0 0 0 0 0 -16.2000 4.2594 2.5324 H 0 0 0 0 0 0 -12.4107 2.1264 1.3235 H 0 0 0 0 0 0 -9.7430 5.0222 -0.4435 H 0 0 0 0 0 0 -13.5808 6.2562 1.0349 H 0 0 0 0 0 0 -13.1075 7.9343 -0.5343 H 0 0 0 0 0 0 -12.4101 8.2789 1.0678 H 0 0 0 0 0 0 -11.7506 9.0425 -0.3735 H 0 0 0 0 0 0 -8.5437 3.6668 0.6813 H 0 0 0 0 0 0 -8.2954 0.2884 -0.9401 H 0 0 0 0 0 0 -6.1591 -0.8988 -1.1427 H 0 0 0 0 0 0 -4.0908 0.0410 -0.1700 H 0 0 0 0 0 0 -6.3468 3.4301 1.2888 H 0 0 0 0 0 0 -3.0837 1.6246 1.2301 H 0 0 0 0 0 0 -1.7408 5.8428 2.0025 H 0 0 0 0 0 0 0.5938 5.4186 3.0327 H 0 0 0 0 0 0 0.9994 2.8371 3.5438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00917733 > 18.5942 > 0.00010746 > 1 > ZINC00917733-824 $$$$ ZINC00917862 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5448 0.4127 1.2448 C 0 0 0 0 0 0 1.9407 0.5230 -0.0734 N 0 0 0 0 0 0 1.8522 1.5902 -0.8930 C 0 0 0 0 0 0 1.2107 1.3421 -2.0346 N 0 0 0 0 0 0 0.8682 0.0102 -1.9764 N 0 0 0 0 0 0 1.3222 -0.4281 -0.7997 C 0 0 0 0 0 0 1.1566 -2.0843 -0.2147 S 0 0 0 0 0 0 0.1416 -2.7703 -1.5719 C 0 0 0 0 0 0 -0.2436 -4.2406 -1.4051 C 0 0 0 0 0 0 -1.0660 -4.7306 -2.1742 O 0 0 0 0 0 0 0.3534 -4.9079 -0.4016 N 0 0 0 0 0 0 0.2118 -6.2607 0.0102 C 0 0 0 0 0 0 0.7111 -6.6002 1.2865 C 0 0 0 0 0 0 0.6209 -7.9234 1.7609 C 0 0 0 0 0 0 0.0366 -8.9210 0.9602 C 0 0 0 0 0 0 -0.4547 -8.5960 -0.3167 C 0 0 0 0 0 0 -0.3662 -7.2737 -0.7943 C 0 0 0 0 0 0 -0.0482 -10.1919 1.4170 F 0 0 0 0 0 0 2.3930 2.9363 -0.5314 C 0 0 0 0 0 0 1.5098 3.6656 0.3661 N 0 0 0 0 0 0 1.7466 4.8428 0.9710 C 0 0 0 0 0 0 2.9951 5.4943 0.8739 C 0 0 0 0 0 0 3.2082 6.7265 1.5221 C 0 0 0 0 0 0 2.1734 7.3277 2.2798 C 0 0 0 0 0 0 0.9315 6.6703 2.3710 C 0 0 0 0 0 0 0.7164 5.4392 1.7233 C 0 0 0 0 0 0 2.2939 8.5273 2.9453 O 0 0 0 0 0 0 3.5293 9.2219 2.8573 C 0 0 0 0 0 0 3.5318 -0.0414 1.1573 H 0 0 0 0 0 0 2.6407 1.3936 1.7102 H 0 0 0 0 0 0 1.9223 -0.2085 1.8892 H 0 0 0 0 0 0 -0.7751 -2.1862 -1.6633 H 0 0 0 0 0 0 0.6805 -2.6665 -2.5143 H 0 0 0 0 0 0 0.9547 -4.3252 0.1630 H 0 0 0 0 0 0 1.1630 -5.8487 1.9172 H 0 0 0 0 0 0 0.9990 -8.1787 2.7395 H 0 0 0 0 0 0 -0.8984 -9.3648 -0.9315 H 0 0 0 0 0 0 -0.7438 -7.0658 -1.7840 H 0 0 0 0 0 0 3.3774 2.8118 -0.0792 H 0 0 0 0 0 0 2.5327 3.5139 -1.4465 H 0 0 0 0 0 0 0.5539 3.3353 0.3571 H 0 0 0 0 0 0 3.8046 5.0665 0.3029 H 0 0 0 0 0 0 4.1766 7.1907 1.4208 H 0 0 0 0 0 0 0.1343 7.1186 2.9453 H 0 0 0 0 0 0 -0.2483 4.9623 1.8141 H 0 0 0 0 0 0 4.3472 8.6355 3.2780 H 0 0 0 0 0 0 3.7658 9.4857 1.8256 H 0 0 0 0 0 0 3.4620 10.1488 3.4268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00917862 > -19.2233 > 0.000110887 > 1 > ZINC00917862-825 $$$$ ZINC00920473 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8875 -1.8037 0.0268 C 0 0 0 0 0 0 3.5086 -0.4358 0.0749 O 0 0 0 0 0 0 2.1662 -0.1309 0.0144 C 0 0 0 0 0 0 1.1352 -1.0936 -0.0930 C 0 0 0 0 0 0 -0.2114 -0.6909 -0.1488 C 0 0 0 0 0 0 -0.5505 0.6813 -0.0983 C 0 0 0 0 0 0 0.4683 1.6532 0.0088 C 0 0 0 0 0 0 1.8205 1.2333 0.0641 C 0 0 0 0 0 0 0.0702 2.9758 0.0535 O 0 0 0 0 0 0 1.0726 3.9758 0.1610 C 0 0 0 0 0 0 -1.8788 1.1799 -0.1482 N 0 0 0 0 0 0 -3.0591 0.5471 -0.2472 C 0 0 0 0 0 0 -3.1937 -0.6725 -0.3168 O 0 0 0 0 0 0 -4.3071 1.4301 -0.2731 C 0 0 0 0 0 0 -3.9904 3.2259 -0.1639 S 0 0 0 0 0 0 -5.6522 3.7823 -0.2297 C 0 0 0 0 0 0 -6.7342 3.0205 -0.3297 N 0 0 0 0 0 0 -5.3042 5.8263 -0.1062 H 0 0 0 0 0 0 -7.8308 3.8913 -0.3476 C 0 0 0 0 0 0 -7.3513 5.1827 -0.2548 C 0 0 0 0 0 0 -5.9718 5.0739 -0.1822 N 0 0 0 0 0 0 -9.2096 3.3880 -0.4513 C 0 0 0 0 0 0 -9.4678 2.0020 -0.5363 C 0 0 0 0 0 0 -10.7898 1.5234 -0.6355 C 0 0 0 0 0 0 -11.8653 2.4304 -0.6504 C 0 0 0 0 0 0 -11.6196 3.8134 -0.5662 C 0 0 0 0 0 0 -10.2962 4.2889 -0.4671 C 0 0 0 0 0 0 -13.1345 1.9744 -0.7454 F 0 0 0 0 0 0 3.5743 -2.2716 -0.9075 H 0 0 0 0 0 0 4.9733 -1.8786 0.0846 H 0 0 0 0 0 0 3.4737 -2.3619 0.8679 H 0 0 0 0 0 0 1.3469 -2.1507 -0.1347 H 0 0 0 0 0 0 -0.9644 -1.4588 -0.2305 H 0 0 0 0 0 0 2.6267 1.9450 0.1459 H 0 0 0 0 0 0 1.6485 3.8661 1.0810 H 0 0 0 0 0 0 1.7490 3.9563 -0.6946 H 0 0 0 0 0 0 0.5998 4.9576 0.1841 H 0 0 0 0 0 0 -1.9465 2.1885 -0.1008 H 0 0 0 0 0 0 -4.8536 1.2214 -1.1932 H 0 0 0 0 0 0 -4.9526 1.1327 0.5539 H 0 0 0 0 0 0 -7.8546 6.1394 -0.2347 H 0 0 0 0 0 0 -8.6438 1.3042 -0.5251 H 0 0 0 0 0 0 -10.9794 0.4623 -0.7002 H 0 0 0 0 0 0 -12.4478 4.5061 -0.5779 H 0 0 0 0 0 0 -10.1139 5.3499 -0.4028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00920473 > -22.1854 > 0.000106651 > 1 > ZINC00920473-826 $$$$ ZINC00920473 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3047 -2.8916 -1.0010 C 0 0 0 0 0 0 0.8815 -1.5935 -0.9810 O 0 0 0 0 0 0 0.1432 -0.5577 -0.4532 C 0 0 0 0 0 0 -1.1739 -0.6916 0.0462 C 0 0 0 0 0 0 -1.8540 0.4249 0.5661 C 0 0 0 0 0 0 -1.2288 1.6932 0.5876 C 0 0 0 0 0 0 0.0906 1.8386 0.1087 C 0 0 0 0 0 0 0.7622 0.7066 -0.4147 C 0 0 0 0 0 0 0.6453 3.1019 0.1831 O 0 0 0 0 0 0 1.9867 3.2694 -0.2575 C 0 0 0 0 0 0 -1.8324 2.8679 1.1060 N 0 0 0 0 0 0 -3.1252 3.1348 1.3348 C 0 0 0 0 0 0 -4.0608 2.3753 1.0696 O 0 0 0 0 0 0 -3.4576 4.5227 1.8818 C 0 0 0 0 0 0 -4.0627 5.6782 0.6050 S 0 0 0 0 0 0 -5.5696 5.0472 -0.0669 C 0 0 0 0 0 0 -5.9941 3.7840 -0.0574 N 0 0 0 0 0 0 -5.4554 3.0089 0.3458 H 0 0 0 0 0 0 -7.2009 3.7007 -0.6952 C 0 0 0 0 0 0 -7.5280 4.9688 -1.1122 C 0 0 0 0 0 0 -7.9513 2.4417 -0.8706 C 0 0 0 0 0 0 -7.3711 1.1940 -0.5340 C 0 0 0 0 0 0 -8.0891 -0.0068 -0.7007 C 0 0 0 0 0 0 -9.3999 0.0189 -1.2062 C 0 0 0 0 0 0 -9.9911 1.2479 -1.5448 C 0 0 0 0 0 0 -9.2725 2.4485 -1.3783 C 0 0 0 0 0 0 -10.0888 -1.1330 -1.3660 F 0 0 0 0 0 0 -0.5972 -2.9182 -1.6139 H 0 0 0 0 0 0 1.0167 -3.5947 -1.4332 H 0 0 0 0 0 0 0.0691 -3.2393 0.0058 H 0 0 0 0 0 0 -1.6830 -1.6434 0.0464 H 0 0 0 0 0 0 -2.8493 0.2768 0.9550 H 0 0 0 0 0 0 1.7690 0.7755 -0.7968 H 0 0 0 0 0 0 2.6768 2.6499 0.3173 H 0 0 0 0 0 0 2.0907 3.0366 -1.3182 H 0 0 0 0 0 0 2.2856 4.3084 -0.1189 H 0 0 0 0 0 0 -1.1691 3.6177 1.2510 H 0 0 0 0 0 0 -4.2132 4.4240 2.6621 H 0 0 0 0 0 0 -2.5778 4.9563 2.3595 H 0 0 0 0 0 0 -8.3877 5.3424 -1.6540 H 0 0 0 0 0 0 -6.3649 1.1277 -0.1464 H 0 0 0 0 0 0 -7.6389 -0.9549 -0.4429 H 0 0 0 0 0 0 -11.0000 1.2614 -1.9322 H 0 0 0 0 0 0 -9.7625 3.3724 -1.6460 H 0 0 0 0 0 0 -6.4895 5.7745 -0.7092 N 0 3 0 0 0 0 -6.4137 6.7727 -0.8712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00920473 > -6.16586 > 9.55801e-05 > 1 > ZINC00920473-827 $$$$ ZINC00920488 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.4247 4.2284 -0.8483 C 0 0 0 0 0 0 -4.9028 3.3168 0.1059 O 0 0 0 0 0 0 -3.5478 3.0571 0.0981 C 0 0 0 0 0 0 -2.6409 3.6540 -0.8124 C 0 0 0 0 0 0 -1.2694 3.3431 -0.7664 C 0 0 0 0 0 0 -0.7797 2.4214 0.1846 C 0 0 0 0 0 0 -1.6793 1.8396 1.1020 C 0 0 0 0 0 0 -3.0623 2.1467 1.0649 C 0 0 0 0 0 0 -3.9874 1.6017 1.9314 O 0 0 0 0 0 0 -3.5298 0.7167 2.9424 C 0 0 0 0 0 0 0.6813 2.0848 0.2632 C 0 0 0 0 0 0 1.2109 1.7523 1.3240 O 0 0 0 0 0 0 1.3525 2.1013 -0.8906 N 0 0 0 0 0 0 2.7151 1.7814 -0.9104 N 0 0 0 0 0 0 3.4012 1.8605 -2.0533 C 0 0 0 0 0 0 2.8577 2.1987 -3.1041 O 0 0 0 0 0 0 4.8899 1.5128 -2.0304 C 0 0 0 0 0 0 5.5977 1.2760 -0.3636 S 0 0 0 0 0 0 7.2539 0.9179 -0.8237 C 0 0 0 0 0 0 8.2021 0.6879 0.0856 N 0 0 0 0 0 0 8.0671 0.6874 1.0829 H 0 0 0 0 0 0 9.3895 0.4366 -0.5784 C 0 0 0 0 0 0 9.0772 0.5301 -1.9176 C 0 0 0 0 0 0 7.7220 0.8371 -2.0638 N 0 0 0 0 0 0 10.6355 0.1390 0.1267 C 0 0 0 0 0 0 10.7564 0.3231 1.5253 C 0 0 0 0 0 0 11.9650 0.0294 2.1871 C 0 0 0 0 0 0 13.0688 -0.4520 1.4617 C 0 0 0 0 0 0 12.9627 -0.6384 0.0726 C 0 0 0 0 0 0 11.7546 -0.3443 -0.5895 C 0 0 0 0 0 0 14.2293 -0.7341 2.0988 F 0 0 0 0 0 0 -4.9937 5.2231 -0.7267 H 0 0 0 0 0 0 -5.2541 3.8801 -1.8677 H 0 0 0 0 0 0 -6.5017 4.3173 -0.7070 H 0 0 0 0 0 0 -2.9738 4.3609 -1.5562 H 0 0 0 0 0 0 -0.6015 3.8278 -1.4639 H 0 0 0 0 0 0 -1.2803 1.1515 1.8320 H 0 0 0 0 0 0 -2.8165 1.2051 3.6077 H 0 0 0 0 0 0 -4.3772 0.3952 3.5478 H 0 0 0 0 0 0 -3.0740 -0.1767 2.5138 H 0 0 0 0 0 0 1.0014 2.3200 -1.8139 H 0 0 0 0 0 0 3.0695 1.5299 0.0056 H 0 0 0 0 0 0 5.0358 0.6038 -2.6146 H 0 0 0 0 0 0 5.4347 2.3089 -2.5390 H 0 0 0 0 0 0 9.7155 0.4036 -2.7800 H 0 0 0 0 0 0 9.9320 0.6981 2.1124 H 0 0 0 0 0 0 12.0520 0.1737 3.2538 H 0 0 0 0 0 0 13.8122 -1.0084 -0.4822 H 0 0 0 0 0 0 11.6992 -0.4992 -1.6573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00920488 > -29.4776 > 9.56548e-05 > 1 > ZINC00920488-828 $$$$ ZINC00920497 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7677 -0.5056 -0.7068 C 0 0 0 0 0 0 0.3755 0.0734 -0.4955 C 0 0 0 0 0 0 -0.5866 -0.6872 -0.4386 O 0 0 0 0 0 0 0.3087 1.4125 -0.3990 N 0 0 0 0 0 0 -0.8235 2.2497 -0.1990 C 0 0 0 0 0 0 -0.6643 3.6246 -0.4697 C 0 0 0 0 0 0 -1.7310 4.5238 -0.2818 C 0 0 0 0 0 0 -2.9799 4.0620 0.1958 C 0 0 0 0 0 0 -3.1392 2.6878 0.4677 C 0 0 0 0 0 0 -2.0725 1.7885 0.2800 C 0 0 0 0 0 0 -4.1103 4.8986 0.3999 N 0 0 0 0 0 0 -4.2007 6.2384 0.4662 C 0 0 0 0 0 0 -3.2490 7.0082 0.3565 O 0 0 0 0 0 0 -5.5961 6.8153 0.7051 C 0 0 0 0 0 0 -6.9061 5.5743 0.9924 S 0 0 0 0 0 0 -8.2567 6.6741 1.2006 C 0 0 0 0 0 0 -8.2092 7.9985 1.1341 N 0 0 0 0 0 0 -9.7551 5.2757 1.5445 H 0 0 0 0 0 0 -9.5142 8.4528 1.3615 C 0 0 0 0 0 0 -10.3206 7.3502 1.5615 C 0 0 0 0 0 0 -9.4917 6.2453 1.4526 N 0 0 0 0 0 0 -9.8393 9.8880 1.3613 C 0 0 0 0 0 0 -8.8356 10.8557 1.1353 C 0 0 0 0 0 0 -9.1505 12.2295 1.1360 C 0 0 0 0 0 0 -10.4751 12.6457 1.3634 C 0 0 0 0 0 0 -11.4831 11.6903 1.5897 C 0 0 0 0 0 0 -11.1648 10.3170 1.5885 C 0 0 0 0 0 0 -10.7803 13.9629 1.3646 F 0 0 0 0 0 0 2.4295 -0.2237 0.1120 H 0 0 0 0 0 0 1.7229 -1.5945 -0.7466 H 0 0 0 0 0 0 2.1924 -0.1496 -1.6453 H 0 0 0 0 0 0 1.1834 1.8946 -0.5257 H 0 0 0 0 0 0 0.2773 4.0083 -0.8337 H 0 0 0 0 0 0 -1.5658 5.5638 -0.5184 H 0 0 0 0 0 0 -4.0818 2.3064 0.8318 H 0 0 0 0 0 0 -2.2377 0.7488 0.5182 H 0 0 0 0 0 0 -4.9919 4.4330 0.5636 H 0 0 0 0 0 0 -5.5475 7.4855 1.5641 H 0 0 0 0 0 0 -5.8655 7.4248 -0.1580 H 0 0 0 0 0 0 -11.3784 7.2578 1.7657 H 0 0 0 0 0 0 -7.8184 10.5384 0.9607 H 0 0 0 0 0 0 -8.3778 12.9635 0.9625 H 0 0 0 0 0 0 -12.4984 12.0140 1.7639 H 0 0 0 0 0 0 -11.9416 9.5893 1.7625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00920497 > -28.3022 > 4.62261e-05 > 1 > ZINC00920497-829 $$$$ ZINC00920497 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3474 2.2432 0.1792 C 0 0 0 0 0 0 0.9617 2.6085 -0.3344 C 0 0 0 0 0 0 0.8479 3.1633 -1.4241 O 0 0 0 0 0 0 -0.0677 2.3083 0.4760 N 0 0 0 0 0 0 -1.4536 2.5251 0.2502 C 0 0 0 0 0 0 -2.2911 2.6762 1.3747 C 0 0 0 0 0 0 -3.6743 2.8866 1.2139 C 0 0 0 0 0 0 -4.2418 2.9425 -0.0810 C 0 0 0 0 0 0 -3.4115 2.7506 -1.2036 C 0 0 0 0 0 0 -2.0287 2.5466 -1.0418 C 0 0 0 0 0 0 -5.6282 3.1396 -0.3135 N 0 0 0 0 0 0 -6.5020 3.8241 0.4406 C 0 0 0 0 0 0 -6.2093 4.4471 1.4643 O 0 0 0 0 0 0 -7.9383 3.9172 -0.0699 C 0 0 0 0 0 0 -8.2862 5.4855 -0.9339 S 0 0 0 0 0 0 -8.0772 6.8257 0.1996 C 0 0 0 0 0 0 -8.6109 8.0405 0.0521 N 0 0 0 0 0 0 -9.2099 8.3193 -0.7159 H 0 0 0 0 0 0 -8.2317 8.8287 1.1072 C 0 0 0 0 0 0 -7.4358 8.0675 1.9280 C 0 0 0 0 0 0 -8.6427 10.2345 1.2760 C 0 0 0 0 0 0 -9.0341 11.0200 0.1653 C 0 0 0 0 0 0 -9.4295 12.3621 0.3333 C 0 0 0 0 0 0 -9.4411 12.9395 1.6147 C 0 0 0 0 0 0 -9.0549 12.1729 2.7274 C 0 0 0 0 0 0 -8.6583 10.8314 2.5585 C 0 0 0 0 0 0 -9.8216 14.2264 1.7756 F 0 0 0 0 0 0 2.4129 1.1748 0.3847 H 0 0 0 0 0 0 3.1046 2.4906 -0.5658 H 0 0 0 0 0 0 2.5774 2.7945 1.0908 H 0 0 0 0 0 0 0.1840 1.9377 1.3784 H 0 0 0 0 0 0 -1.8784 2.6410 2.3726 H 0 0 0 0 0 0 -4.2842 2.9933 2.0986 H 0 0 0 0 0 0 -3.8169 2.7670 -2.2048 H 0 0 0 0 0 0 -1.4212 2.4026 -1.9240 H 0 0 0 0 0 0 -5.9740 2.7761 -1.1895 H 0 0 0 0 0 0 -8.1513 3.0865 -0.7441 H 0 0 0 0 0 0 -8.6226 3.8130 0.7731 H 0 0 0 0 0 0 -6.9259 8.3031 2.8539 H 0 0 0 0 0 0 -9.0255 10.6174 -0.8363 H 0 0 0 0 0 0 -9.7231 12.9593 -0.5184 H 0 0 0 0 0 0 -9.0669 12.6221 3.7105 H 0 0 0 0 0 0 -8.3748 10.2696 3.4363 H 0 0 0 0 0 0 -7.3610 6.8365 1.3280 N 0 3 0 0 0 0 -6.8129 6.0303 1.6530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00920497 > -9.48986 > 8.25254e-05 > 1 > ZINC00920497-830 $$$$ ZINC00921697 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0751 10.0900 -1.7068 C 0 0 0 0 0 0 1.3236 9.5160 -0.5165 C 0 0 0 0 0 0 1.1962 8.1161 -0.3964 C 0 0 0 0 0 0 0.5004 7.5406 0.6864 C 0 0 0 0 0 0 -0.0556 8.3892 1.6704 C 0 0 0 0 0 0 0.0689 9.7861 1.5578 C 0 0 0 0 0 0 0.7491 10.3654 0.4606 C 0 0 0 0 0 0 0.9218 11.7695 0.3070 N 0 0 0 0 0 0 0.2787 12.7933 0.8963 C 0 0 0 0 0 0 -0.6664 12.6688 1.6721 O 0 0 0 0 0 0 0.7162 14.1518 0.5029 C 0 0 0 0 0 0 0.0902 15.3593 0.6783 C 0 0 0 0 0 0 0.8411 16.4631 0.1742 C 0 0 0 0 0 0 2.0395 16.0856 -0.3744 C 0 0 0 0 0 0 2.2725 14.3603 -0.2768 S 0 0 0 0 0 0 0.4353 6.1220 0.7402 N 0 0 0 0 0 0 -0.3721 5.3297 1.4652 C 0 0 0 0 0 0 -1.3067 5.7179 2.1624 O 0 0 0 0 0 0 -0.1250 3.8614 1.2800 C 0 0 0 0 0 0 1.1884 3.3505 1.1539 C 0 0 0 0 0 0 1.3985 1.9666 0.9983 C 0 0 0 0 0 0 0.3010 1.0854 0.9719 C 0 0 0 0 0 0 -1.0153 1.5832 1.0995 C 0 0 0 0 0 0 -1.2173 2.9672 1.2713 C 0 0 0 0 0 0 -2.1046 0.7460 1.1116 O 0 0 0 0 0 0 -2.4003 -0.0112 0.0344 C 0 0 0 0 0 0 -1.7821 -0.0478 -1.0295 O 0 0 0 0 0 0 -3.6372 -0.8677 0.2548 C 0 0 0 0 0 0 1.4330 10.7653 -2.2735 H 0 0 0 0 0 0 2.9555 10.6402 -1.3736 H 0 0 0 0 0 0 2.4095 9.3047 -2.3852 H 0 0 0 0 0 0 1.6337 7.4791 -1.1511 H 0 0 0 0 0 0 -0.5772 7.9951 2.5297 H 0 0 0 0 0 0 -0.3631 10.3931 2.3388 H 0 0 0 0 0 0 1.6101 12.0491 -0.3711 H 0 0 0 0 0 0 -0.8752 15.4749 1.1506 H 0 0 0 0 0 0 0.4795 17.4799 0.2360 H 0 0 0 0 0 0 2.7993 16.7121 -0.8208 H 0 0 0 0 0 0 1.0526 5.6245 0.1208 H 0 0 0 0 0 0 2.0440 4.0096 1.1940 H 0 0 0 0 0 0 2.4020 1.5769 0.9056 H 0 0 0 0 0 0 0.4689 0.0247 0.8534 H 0 0 0 0 0 0 -2.2217 3.3492 1.3917 H 0 0 0 0 0 0 -4.5019 -0.2350 0.4523 H 0 0 0 0 0 0 -3.8415 -1.4712 -0.6293 H 0 0 0 0 0 0 -3.4879 -1.5331 1.1045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00921697 > 9.38881 > 0.000132001 > 1 > ZINC00921697-831 $$$$ ZINC00923862 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5811 4.2777 -3.5089 C 0 0 0 0 0 0 0.1169 3.9880 -3.7888 C 0 0 0 0 0 0 -0.5066 4.5847 -4.9047 C 0 0 0 0 0 0 -1.8673 4.3456 -5.1767 C 0 0 0 0 0 0 -2.6248 3.5030 -4.3380 C 0 0 0 0 0 0 -2.0001 2.8986 -3.2248 C 0 0 0 0 0 0 -0.6381 3.1382 -2.9471 C 0 0 0 0 0 0 -0.0939 2.4981 -1.7436 C 0 0 0 0 0 0 -0.8452 1.7348 -0.9197 C 0 0 0 0 0 0 -2.2533 1.4569 -1.2477 C 0 0 0 0 0 0 -3.0003 0.7563 -0.5711 O 0 0 0 0 0 0 -2.7305 2.0497 -2.3571 N 0 0 0 0 0 0 -3.6957 1.8709 -2.5783 H 0 0 0 0 0 0 -0.2481 1.1456 0.3530 C 0 0 0 0 0 0 -0.5849 1.8017 1.6344 N 0 0 2 0 0 0 -1.5498 1.1017 2.4983 C 0 0 0 0 0 0 -0.9718 -0.1702 3.0270 C 0 0 0 0 0 0 0.1951 -0.4722 3.6721 C 0 0 0 0 0 0 0.1730 -1.8752 3.9064 C 0 0 0 0 0 0 -1.0065 -2.3246 3.3838 C 0 0 0 0 0 0 -1.7155 -1.2965 2.8426 O 0 0 0 0 0 0 -0.3103 3.4991 1.8375 S 0 0 0 0 0 0 -0.4542 3.8025 3.2682 O 0 0 0 0 0 0 0.9345 3.8216 1.1231 O 0 0 0 0 0 0 -1.6840 4.2638 0.9644 C 0 0 0 0 0 0 -1.4297 5.1022 -0.1405 C 0 0 0 0 0 0 -2.5059 5.6415 -0.8741 C 0 0 0 0 0 0 -3.8311 5.3513 -0.4955 C 0 0 0 0 0 0 -4.0837 4.5337 0.6239 C 0 0 0 0 0 0 -3.0095 3.9899 1.3579 C 0 0 0 0 0 0 -4.8634 5.8542 -1.2105 F 0 0 0 0 0 0 -4.0947 3.2667 -4.6349 C 0 0 0 0 0 0 2.1606 3.3541 -3.5164 H 0 0 0 0 0 0 2.0072 4.9455 -4.2580 H 0 0 0 0 0 0 1.6965 4.7520 -2.5336 H 0 0 0 0 0 0 0.0550 5.2364 -5.5589 H 0 0 0 0 0 0 -2.3257 4.8177 -6.0338 H 0 0 0 0 0 0 0.9364 2.6934 -1.4876 H 0 0 0 0 0 0 -0.5109 0.0871 0.3924 H 0 0 0 0 0 0 0.8386 1.1598 0.2624 H 0 0 0 0 0 0 -1.8246 1.7328 3.3428 H 0 0 0 0 0 0 -2.4694 0.9068 1.9472 H 0 0 0 0 0 0 0.9664 0.2376 3.9354 H 0 0 0 0 0 0 0.9251 -2.4786 4.3936 H 0 0 0 0 0 0 -1.4758 -3.2954 3.3134 H 0 0 0 0 0 0 -0.4113 5.3040 -0.4391 H 0 0 0 0 0 0 -2.3174 6.2643 -1.7363 H 0 0 0 0 0 0 -5.1024 4.3193 0.9114 H 0 0 0 0 0 0 -3.1973 3.3579 2.2118 H 0 0 0 0 0 0 -4.7101 3.6144 -3.8043 H 0 0 0 0 0 0 -4.4104 3.8016 -5.5311 H 0 0 0 0 0 0 -4.2870 2.2053 -4.7934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00923862 > -11.1463 > 7.9445e-05 > 1 > 15_R_22_16_14 > 15_R_22_16_14 > ZINC00923862-832 $$$$ ZINC00924302 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 15.8009 -1.5009 9.4098 C 0 0 0 0 0 0 15.8291 -2.1367 8.0159 C 0 0 0 0 0 0 14.4727 -2.6835 7.6150 C 0 0 0 0 0 0 14.1322 -4.0185 7.9114 C 0 0 0 0 0 0 12.8721 -4.5248 7.5440 C 0 0 0 0 0 0 11.9483 -3.6947 6.8799 C 0 0 0 0 0 0 12.2722 -2.3376 6.5721 C 0 0 0 0 0 0 13.5450 -1.8536 6.9519 C 0 0 0 0 0 0 11.1240 -1.7792 5.9044 C 0 0 0 0 0 0 10.1569 -2.8178 5.8350 C 0 0 0 0 0 0 10.6601 -3.9685 6.4249 N 0 0 0 0 0 0 10.1689 -4.8455 6.5059 H 0 0 0 0 0 0 8.9242 -2.6796 5.2678 N 0 0 0 0 0 0 8.7712 -1.4356 4.7951 C 0 0 0 0 0 0 9.6337 -0.4084 4.8270 N 0 0 0 0 0 0 10.8439 -0.5731 5.3915 N 0 0 0 0 0 0 7.2131 -1.0575 4.0270 S 0 0 0 0 0 0 6.5289 -2.7248 3.7386 C 0 0 0 0 0 0 5.2242 -2.7546 2.9462 C 0 0 0 0 0 0 4.6694 -3.8354 2.7670 O 0 0 0 0 0 0 4.7616 -1.5737 2.4984 N 0 0 0 0 0 0 3.5924 -1.2691 1.7480 C 0 0 0 0 0 0 2.8200 -2.2464 1.0551 C 0 0 0 0 0 0 1.6745 -1.8750 0.3149 C 0 0 0 0 0 0 1.3272 -0.5168 0.2793 C 0 0 0 0 0 0 2.0730 0.4359 0.9390 C 0 0 0 0 0 0 3.2147 0.0950 1.6810 C 0 0 0 0 0 0 1.5250 1.6615 0.7391 O 0 0 0 0 0 0 0.3985 1.4499 -0.0734 C 0 0 0 0 0 0 0.2869 0.0787 -0.3563 O 0 0 0 0 0 0 15.0925 -0.6728 9.4496 H 0 0 0 0 0 0 15.5073 -2.2278 10.1677 H 0 0 0 0 0 0 16.7827 -1.1131 9.6817 H 0 0 0 0 0 0 16.5658 -2.9406 7.9880 H 0 0 0 0 0 0 16.1532 -1.4013 7.2782 H 0 0 0 0 0 0 14.8368 -4.6579 8.4240 H 0 0 0 0 0 0 12.6201 -5.5495 7.7754 H 0 0 0 0 0 0 13.8004 -0.8278 6.7276 H 0 0 0 0 0 0 6.3569 -3.2131 4.6983 H 0 0 0 0 0 0 7.2641 -3.3237 3.2004 H 0 0 0 0 0 0 5.3259 -0.7860 2.7853 H 0 0 0 0 0 0 3.0891 -3.2915 1.0694 H 0 0 0 0 0 0 1.0855 -2.6120 -0.2100 H 0 0 0 0 0 0 3.7770 0.8664 2.1857 H 0 0 0 0 0 0 0.5082 2.0078 -1.0042 H 0 0 0 0 0 0 -0.4975 1.7898 0.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00924302 > 9.56031 > 0.000154991 > 1 > ZINC00924302-833 $$$$ ZINC00924305 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.1485 0.8518 0.5246 C 0 0 0 0 0 0 -0.1410 1.7810 1.7081 C 0 0 0 0 0 0 -0.5004 3.1822 1.2537 C 0 0 0 0 0 0 0.5068 4.1553 1.0959 C 0 0 0 0 0 0 0.1741 5.4542 0.6697 C 0 0 0 0 0 0 -1.1684 5.7819 0.3984 C 0 0 0 0 0 0 -2.2046 4.8100 0.5495 C 0 0 0 0 0 0 -1.8439 3.5124 0.9793 C 0 0 0 0 0 0 -3.4393 5.4626 0.1947 C 0 0 0 0 0 0 -3.1005 6.7974 -0.1549 C 0 0 0 0 0 0 -1.7311 6.9827 -0.0293 N 0 0 0 0 0 0 -1.2391 7.8425 -0.2177 H 0 0 0 0 0 0 -4.0046 7.7381 -0.5522 N 0 0 0 0 0 0 -5.2384 7.2160 -0.5618 C 0 0 0 0 0 0 -5.6320 5.9735 -0.2432 N 0 0 0 0 0 0 -4.7181 5.0650 0.1440 N 0 0 0 0 0 0 -6.5590 8.3042 -1.0407 S 0 0 0 0 0 0 -5.6496 9.5991 -1.9484 C 0 0 0 0 0 0 -6.5284 10.6239 -2.6618 C 0 0 0 0 0 0 -5.9859 11.4913 -3.3411 O 0 0 0 0 0 0 -7.8557 10.5081 -2.4934 N 0 0 0 0 0 0 -8.9264 11.2873 -3.0073 C 0 0 0 0 0 0 -8.7775 12.3911 -3.8831 C 0 0 0 0 0 0 -9.9121 13.0944 -4.3345 C 0 0 0 0 0 0 -11.1997 12.7045 -3.9189 C 0 0 0 0 0 0 -11.3522 11.6075 -3.0496 C 0 0 0 0 0 0 -10.2201 10.9041 -2.5979 C 0 0 0 0 0 0 -10.3724 9.8489 -1.7614 F 0 0 0 0 0 0 0.4045 -0.1503 0.8687 H 0 0 0 0 0 0 0.9822 1.2231 -0.0721 H 0 0 0 0 0 0 -0.7193 0.7679 -0.1304 H 0 0 0 0 0 0 -0.9576 1.3763 2.3076 H 0 0 0 0 0 0 0.7270 1.8260 2.3673 H 0 0 0 0 0 0 1.5386 3.9070 1.2996 H 0 0 0 0 0 0 0.9531 6.1934 0.5518 H 0 0 0 0 0 0 -2.6185 2.7677 1.0942 H 0 0 0 0 0 0 -4.9962 10.1315 -1.2568 H 0 0 0 0 0 0 -5.0101 9.1257 -2.6941 H 0 0 0 0 0 0 -8.1412 9.7400 -1.8986 H 0 0 0 0 0 0 -7.8084 12.7196 -4.2254 H 0 0 0 0 0 0 -9.7908 13.9354 -5.0023 H 0 0 0 0 0 0 -12.0685 13.2450 -4.2663 H 0 0 0 0 0 0 -12.3359 11.3012 -2.7262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC00924305 > -7.94388 > 0.000116478 > 1 > ZINC00924305-834 $$$$ ZINC00924322 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -16.5348 3.6451 5.5661 C 0 0 0 0 0 0 -15.8362 4.8731 4.9728 C 0 0 0 0 0 0 -14.3734 4.9383 5.3668 C 0 0 0 0 0 0 -13.9846 5.6274 6.5330 C 0 0 0 0 0 0 -12.6280 5.6840 6.9014 C 0 0 0 0 0 0 -11.6567 5.0489 6.1036 C 0 0 0 0 0 0 -12.0294 4.3429 4.9187 C 0 0 0 0 0 0 -13.3990 4.3012 4.5707 C 0 0 0 0 0 0 -10.8139 3.8189 4.3493 C 0 0 0 0 0 0 -9.7598 4.2289 5.2093 C 0 0 0 0 0 0 -10.2748 4.9690 6.2639 N 0 0 0 0 0 0 -9.7333 5.3735 7.0122 H 0 0 0 0 0 0 -8.4451 3.9274 5.0069 N 0 0 0 0 0 0 -8.3059 3.1989 3.8911 C 0 0 0 0 0 0 -9.2495 2.7744 3.0370 N 0 0 0 0 0 0 -10.5388 3.0878 3.2604 N 0 0 0 0 0 0 -6.6546 2.6950 3.4681 S 0 0 0 0 0 0 -5.6524 3.8385 4.4764 C 0 0 0 0 0 0 -4.1484 3.7702 4.2234 C 0 0 0 0 0 0 -3.4123 4.5377 4.8386 O 0 0 0 0 0 0 -3.7215 2.8624 3.3335 N 0 0 0 0 0 0 -2.4022 2.5938 2.9206 C 0 0 0 0 0 0 -2.2054 1.6353 2.0141 N 0 0 0 0 0 0 -0.8535 1.4765 1.6974 C 0 0 0 0 0 0 -0.0292 2.3345 2.3835 C 0 0 0 0 0 0 -0.9189 3.3807 3.4584 S 0 0 0 0 0 0 -0.4501 0.4429 0.6949 C 0 0 0 0 0 0 -16.0651 2.7225 5.2238 H 0 0 0 0 0 0 -16.4925 3.6567 6.6556 H 0 0 0 0 0 0 -17.5842 3.6136 5.2730 H 0 0 0 0 0 0 -16.3401 5.7832 5.3011 H 0 0 0 0 0 0 -15.9157 4.8569 3.8849 H 0 0 0 0 0 0 -14.7271 6.1132 7.1500 H 0 0 0 0 0 0 -12.3396 6.2147 7.7971 H 0 0 0 0 0 0 -13.6936 3.7674 3.6786 H 0 0 0 0 0 0 -5.8305 3.6363 5.5329 H 0 0 0 0 0 0 -5.9808 4.8606 4.2852 H 0 0 0 0 0 0 -4.4371 2.2984 2.9004 H 0 0 0 0 0 0 1.0452 2.4190 2.3258 H 0 0 0 0 0 0 -0.7489 -0.5542 1.0186 H 0 0 0 0 0 0 0.6289 0.4311 0.5418 H 0 0 0 0 0 0 -0.9189 0.6305 -0.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00924322 > -27.6484 > 6.7596e-05 > 1 > ZINC00924322-835 $$$$ ZINC00924323 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 10.2578 2.8521 -0.5043 C 0 0 0 0 0 0 9.3559 3.5632 0.5100 C 0 0 0 0 0 0 7.9438 3.7398 -0.0134 C 0 0 0 0 0 0 7.5926 4.9061 -0.7224 C 0 0 0 0 0 0 6.2837 5.0683 -1.2122 C 0 0 0 0 0 0 5.3229 4.0619 -0.9948 C 0 0 0 0 0 0 5.6585 2.8706 -0.2808 C 0 0 0 0 0 0 6.9804 2.7324 0.2010 C 0 0 0 0 0 0 4.4659 2.0629 -0.2393 C 0 0 0 0 0 0 3.4614 2.7967 -0.9264 C 0 0 0 0 0 0 3.9849 3.9992 -1.3789 N 0 0 0 0 0 0 3.4738 4.6982 -1.8957 H 0 0 0 0 0 0 2.1808 2.3624 -1.1019 N 0 0 0 0 0 0 2.0205 1.1625 -0.5344 C 0 0 0 0 0 0 2.9185 0.4096 0.1229 N 0 0 0 0 0 0 4.1748 0.8631 0.2828 N 0 0 0 0 0 0 0.3884 0.4859 -0.7147 S 0 0 0 0 0 0 0.3307 -0.6763 0.6924 C 0 0 0 0 0 0 -1.0424 -1.2893 0.9573 C 0 0 0 0 0 0 -1.2022 -1.9507 1.9795 O 0 0 0 0 0 0 -1.9892 -1.0547 0.0333 N 0 0 0 0 0 0 -3.3362 -1.4807 -0.0148 C 0 0 0 0 0 0 -3.9205 -2.2688 0.8919 N 0 0 0 0 0 0 -5.2578 -2.5289 0.5881 C 0 0 0 0 0 0 -5.6799 -1.9247 -0.5698 C 0 0 0 0 0 0 -4.4069 -1.0023 -1.3240 S 0 0 0 0 0 0 9.8739 1.8599 -0.7435 H 0 0 0 0 0 0 10.3250 3.4170 -1.4345 H 0 0 0 0 0 0 11.2679 2.7331 -0.1122 H 0 0 0 0 0 0 9.7738 4.5393 0.7600 H 0 0 0 0 0 0 9.3262 2.9972 1.4422 H 0 0 0 0 0 0 8.3277 5.6793 -0.8944 H 0 0 0 0 0 0 6.0238 5.9658 -1.7544 H 0 0 0 0 0 0 7.2473 1.8345 0.7398 H 0 0 0 0 0 0 1.0419 -1.4857 0.5243 H 0 0 0 0 0 0 0.6489 -0.1551 1.5962 H 0 0 0 0 0 0 -1.6857 -0.4751 -0.7344 H 0 0 0 0 0 0 -5.8336 -3.1561 1.2539 H 0 0 0 0 0 0 -6.6592 -1.9678 -1.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC00924323 > -17.3733 > 0.000111438 > 1 > ZINC00924323-836 $$$$ ZINC00924604 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3044 5.4173 9.2416 C 0 0 0 0 0 0 -0.7836 6.3324 9.7967 C 0 0 0 0 0 0 -1.6200 7.0624 8.9104 C 0 0 0 0 0 0 -2.6222 7.9112 9.4393 C 0 0 0 0 0 0 -2.8023 8.0250 10.8288 C 0 0 0 0 0 0 -1.9739 7.3036 11.7047 C 0 0 0 0 0 0 -0.9650 6.4646 11.1977 C 0 0 0 0 0 0 0.0388 5.6248 12.3278 Cl 0 0 0 0 0 0 -1.3827 6.9509 7.5111 N 0 0 0 0 0 0 -2.2036 7.1821 6.4720 C 0 0 0 0 0 0 -3.3649 7.5681 6.5748 O 0 0 0 0 0 0 -1.6249 6.9304 5.0795 C 0 0 0 0 0 0 -0.0048 6.0823 5.0662 S 0 0 0 0 0 0 0.2222 5.9430 3.3224 C 0 0 0 0 0 0 -0.5667 6.5138 2.4091 N 0 0 0 0 0 0 -0.0531 6.1441 1.1885 N 0 0 0 0 0 0 1.0029 5.3793 1.4664 C 0 0 0 0 0 0 1.2343 5.2305 2.7883 N 0 0 0 0 0 0 2.2787 4.4796 3.4669 C 0 0 0 0 0 0 1.8330 4.7252 0.4035 C 0 0 0 0 0 0 1.8045 3.2762 0.5056 N 0 0 0 0 0 0 2.8655 2.4472 0.5232 C 0 0 0 0 0 0 2.6226 1.1459 0.6325 N 0 0 0 0 0 0 1.2404 1.1226 0.6618 C 0 0 0 0 0 0 0.6939 2.4400 0.5775 C 0 0 0 0 0 0 -0.6967 2.6603 0.5866 C 0 0 0 0 0 0 -1.5663 1.5559 0.6862 C 0 0 0 0 0 0 -1.0444 0.2482 0.7741 C 0 0 0 0 0 0 0.3506 0.0337 0.7617 C 0 0 0 0 0 0 1.1781 6.0040 8.9579 H 0 0 0 0 0 0 0.6240 4.6630 9.9589 H 0 0 0 0 0 0 -0.0472 4.8706 8.3666 H 0 0 0 0 0 0 -3.2618 8.4963 8.7949 H 0 0 0 0 0 0 -3.5721 8.6735 11.2210 H 0 0 0 0 0 0 -2.1073 7.3973 12.7726 H 0 0 0 0 0 0 -0.4887 6.5691 7.2395 H 0 0 0 0 0 0 -1.5356 7.8904 4.5699 H 0 0 0 0 0 0 -2.3443 6.3354 4.5152 H 0 0 0 0 0 0 2.5258 4.9466 4.4203 H 0 0 0 0 0 0 1.9345 3.4607 3.6474 H 0 0 0 0 0 0 3.1828 4.4503 2.8600 H 0 0 0 0 0 0 2.8601 5.0839 0.4750 H 0 0 0 0 0 0 1.4558 5.0101 -0.5797 H 0 0 0 0 0 0 3.8799 2.8169 0.4646 H 0 0 0 0 0 0 -1.0975 3.6622 0.5207 H 0 0 0 0 0 0 -2.6375 1.7112 0.6952 H 0 0 0 0 0 0 -1.7178 -0.5950 0.8496 H 0 0 0 0 0 0 0.7531 -0.9654 0.8263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00924604 > -12.0171 > 0.000143476 > 1 > ZINC00924604-837 $$$$ ZINC00924612 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3548 -2.3481 5.0442 C 0 0 0 0 0 0 1.4033 -1.3431 4.8538 N 0 0 0 0 0 0 1.4623 -0.6366 3.6297 C 0 0 0 0 0 0 2.4354 0.2807 3.4811 C 0 0 0 0 0 0 3.4249 0.5900 4.4936 C 0 0 0 0 0 0 4.2817 1.4470 4.2713 O 0 0 0 0 0 0 3.2913 -0.1389 5.6397 N 0 0 0 0 0 0 2.3140 -1.0935 5.8521 C 0 0 0 0 0 0 2.2548 -1.7141 6.9174 O 0 0 0 0 0 0 4.2484 0.0973 6.7369 C 0 0 0 0 0 0 2.2822 0.8231 2.2229 N 0 0 0 0 0 0 2.8599 1.5407 1.8098 H 0 0 0 0 0 0 1.2238 0.2066 1.6708 C 0 0 0 0 0 0 0.6703 -0.7033 2.4830 N 0 0 0 0 0 0 0.6757 0.6047 0.0514 S 0 0 0 0 0 0 -0.6628 -0.6316 -0.1000 C 0 0 0 0 0 0 -1.4029 -0.6158 -1.4376 C 0 0 0 0 0 0 -2.1482 -1.5510 -1.7183 O 0 0 0 0 0 0 -1.1784 0.4441 -2.2321 N 0 0 0 0 0 0 -1.6844 0.7360 -3.5305 C 0 0 0 0 0 0 -2.9293 0.2295 -3.9766 C 0 0 0 0 0 0 -3.4241 0.5599 -5.2506 C 0 0 0 0 0 0 -2.6882 1.4093 -6.0940 C 0 0 0 0 0 0 -1.4534 1.9332 -5.6643 C 0 0 0 0 0 0 -0.9426 1.6018 -4.3801 C 0 0 0 0 0 0 0.3064 2.1441 -3.9853 C 0 0 0 0 0 0 1.0237 2.9983 -4.8451 C 0 0 0 0 0 0 0.5060 3.3220 -6.1119 C 0 0 0 0 0 0 -0.7300 2.7891 -6.5207 C 0 0 0 0 0 0 0.7956 -3.3272 5.2369 H 0 0 0 0 0 0 -0.2734 -2.0869 5.8968 H 0 0 0 0 0 0 -0.2947 -2.4452 4.1740 H 0 0 0 0 0 0 4.7852 -0.8222 6.9758 H 0 0 0 0 0 0 5.0016 0.8574 6.5245 H 0 0 0 0 0 0 3.7210 0.4169 7.6372 H 0 0 0 0 0 0 -1.3931 -0.4719 0.6938 H 0 0 0 0 0 0 -0.2455 -1.6284 0.0480 H 0 0 0 0 0 0 -0.4813 1.0796 -1.8753 H 0 0 0 0 0 0 -3.5299 -0.4120 -3.3489 H 0 0 0 0 0 0 -4.3737 0.1622 -5.5777 H 0 0 0 0 0 0 -3.0784 1.6581 -7.0703 H 0 0 0 0 0 0 0.7422 1.9124 -3.0262 H 0 0 0 0 0 0 1.9754 3.4036 -4.5331 H 0 0 0 0 0 0 1.0572 3.9764 -6.7718 H 0 0 0 0 0 0 -1.1199 3.0403 -7.4964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00924612 > -22.6927 > 6.31813e-05 > 1 > ZINC00924612-838 $$$$ ZINC00925056 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1850 -9.8091 -1.6802 C 0 0 0 0 0 0 3.6354 -8.5820 -1.0310 C 0 0 0 0 0 0 2.7306 -8.5840 -0.0486 N 0 0 0 0 0 0 2.5059 -7.2476 0.2653 N 0 0 0 0 0 0 3.2937 -6.5338 -0.5460 C 0 0 0 0 0 0 3.9994 -7.3334 -1.3606 N 0 0 0 0 0 0 4.9332 -6.9463 -2.3444 C 0 0 0 0 0 0 6.2011 -6.4594 -1.9605 C 0 0 0 0 0 0 7.1343 -6.0758 -2.9435 C 0 0 0 0 0 0 6.8025 -6.1799 -4.3090 C 0 0 0 0 0 0 5.5377 -6.6663 -4.6927 C 0 0 0 0 0 0 4.6027 -7.0500 -3.7122 C 0 0 0 0 0 0 5.1332 -6.7939 -6.3638 Cl 0 0 0 0 0 0 3.3986 -4.7734 -0.5826 S 0 0 0 0 0 0 3.1669 -4.4124 1.1988 C 0 0 1 0 0 0 2.3207 -4.9995 1.5569 H 0 0 0 0 0 0 4.4168 -4.8190 2.0026 C 0 0 0 0 0 0 2.7749 -2.9518 1.4819 C 0 0 0 0 0 0 2.7757 -2.5419 2.6406 O 0 0 0 0 0 0 2.4334 -2.2074 0.4154 N 0 0 0 0 0 0 2.0207 -0.8497 0.3328 C 0 0 0 0 0 0 2.1621 0.0868 1.3839 C 0 0 0 0 0 0 1.7389 1.4191 1.2116 C 0 0 0 0 0 0 1.1711 1.8471 -0.0089 C 0 0 0 0 0 0 1.0391 0.9109 -1.0613 C 0 0 0 0 0 0 1.4633 -0.4216 -0.8900 C 0 0 0 0 0 0 0.7352 3.2667 -0.1513 C 0 0 0 0 0 0 0.8617 4.1089 0.7358 O 0 0 0 0 0 0 0.0989 3.6860 -1.4720 C 0 0 0 0 0 0 3.8520 -9.8673 -2.7161 H 0 0 0 0 0 0 5.2745 -9.7950 -1.6555 H 0 0 0 0 0 0 3.8383 -10.6990 -1.1541 H 0 0 0 0 0 0 6.4594 -6.3754 -0.9139 H 0 0 0 0 0 0 8.1044 -5.7003 -2.6509 H 0 0 0 0 0 0 7.5168 -5.8856 -5.0646 H 0 0 0 0 0 0 3.6332 -7.4184 -4.0149 H 0 0 0 0 0 0 5.2952 -4.2620 1.6760 H 0 0 0 0 0 0 4.2832 -4.6290 3.0686 H 0 0 0 0 0 0 4.6313 -5.8819 1.8954 H 0 0 0 0 0 0 2.4619 -2.7215 -0.4530 H 0 0 0 0 0 0 2.5980 -0.1866 2.3329 H 0 0 0 0 0 0 1.8550 2.1167 2.0299 H 0 0 0 0 0 0 0.6139 1.1950 -2.0122 H 0 0 0 0 0 0 1.3502 -1.1155 -1.7104 H 0 0 0 0 0 0 -0.7941 3.0935 -1.6680 H 0 0 0 0 0 0 -0.1882 4.7366 -1.4313 H 0 0 0 0 0 0 0.8042 3.5542 -2.2918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00925056 > 15_S_14_18_17_16 > 12.2273 > 0.000151985 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC00925056-839 $$$$ ZINC00925122 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -12.0328 9.4952 0.7999 C 0 0 0 0 0 0 -12.0270 8.2448 -0.0632 C 0 0 0 0 0 0 -13.1807 7.9473 -0.8169 C 0 0 0 0 0 0 -13.2191 6.8103 -1.6403 C 0 0 0 0 0 0 -12.1036 5.9601 -1.7175 C 0 0 0 0 0 0 -10.9403 6.2329 -0.9599 C 0 0 0 0 0 0 -10.8991 7.3838 -0.1282 C 0 0 0 0 0 0 -9.6400 7.6785 0.6835 C 0 0 0 0 0 0 -9.7763 5.4178 -1.0324 N 0 0 0 0 0 0 -9.6314 4.1393 -1.4216 C 0 0 0 0 0 0 -10.5450 3.4203 -1.8173 O 0 0 0 0 0 0 -8.2180 3.5623 -1.3503 C 0 0 0 0 0 0 -7.0072 4.6070 -0.4685 S 0 0 0 0 0 0 -5.6074 3.5589 -0.6319 C 0 0 0 0 0 0 -5.5042 2.3865 -1.2616 N 0 0 0 0 0 0 -4.1980 1.9875 -1.0910 N 0 0 0 0 0 0 -3.6163 2.9534 -0.3710 C 0 0 0 0 0 0 -4.4534 3.9716 -0.0517 O 0 0 0 0 0 0 -2.1945 3.0055 0.0884 C 0 0 0 0 0 0 -1.4233 1.8481 -0.3383 N 0 0 0 0 0 0 -0.1287 1.5764 -0.1022 C 0 0 0 0 0 0 0.6906 2.4518 0.6423 C 0 0 0 0 0 0 2.0443 2.1376 0.8720 C 0 0 0 0 0 0 2.6003 0.9398 0.3592 C 0 0 0 0 0 0 1.7747 0.0730 -0.3823 C 0 0 0 0 0 0 0.4217 0.3853 -0.6129 C 0 0 0 0 0 0 3.9107 0.5539 0.5352 O 0 0 0 0 0 0 4.7671 1.4078 1.2793 C 0 0 0 0 0 0 -11.9734 9.2302 1.8557 H 0 0 0 0 0 0 -11.1899 10.1395 0.5492 H 0 0 0 0 0 0 -12.9443 10.0757 0.6550 H 0 0 0 0 0 0 -14.0458 8.5932 -0.7726 H 0 0 0 0 0 0 -14.1033 6.5906 -2.2204 H 0 0 0 0 0 0 -12.1615 5.1062 -2.3753 H 0 0 0 0 0 0 -8.8406 8.0154 0.0234 H 0 0 0 0 0 0 -9.7846 8.4407 1.4463 H 0 0 0 0 0 0 -9.3023 6.7830 1.2060 H 0 0 0 0 0 0 -8.9296 5.8312 -0.6723 H 0 0 0 0 0 0 -7.8699 3.3884 -2.3690 H 0 0 0 0 0 0 -8.2711 2.5884 -0.8621 H 0 0 0 0 0 0 -2.1839 3.0717 1.1768 H 0 0 0 0 0 0 -1.7369 3.9149 -0.3023 H 0 0 0 0 0 0 -1.9707 1.1856 -0.8780 H 0 0 0 0 0 0 0.2979 3.3719 1.0467 H 0 0 0 0 0 0 2.6351 2.8340 1.4459 H 0 0 0 0 0 0 2.1864 -0.8433 -0.7788 H 0 0 0 0 0 0 -0.1847 -0.3010 -1.1857 H 0 0 0 0 0 0 5.7619 0.9652 1.3281 H 0 0 0 0 0 0 4.8645 2.3856 0.8059 H 0 0 0 0 0 0 4.4124 1.5344 2.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00925122 > -22.8864 > 9.92662e-05 > 1 > ZINC00925122-840 $$$$ ZINC00925124 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6622 2.6781 -1.8644 C 0 0 0 0 0 0 1.1495 1.3641 -1.2899 C 0 0 0 0 0 0 1.4709 1.2655 0.0782 C 0 0 0 0 0 0 1.9207 0.0445 0.6167 C 0 0 0 0 0 0 2.0479 -1.0983 -0.2097 C 0 0 0 0 0 0 1.7298 -0.9891 -1.5804 C 0 0 0 0 0 0 1.2801 0.2321 -2.1180 C 0 0 0 0 0 0 2.5067 -2.3637 0.2480 N 0 0 0 0 0 0 2.6663 -2.8312 1.4989 C 0 0 0 0 0 0 2.4181 -2.1960 2.5200 O 0 0 0 0 0 0 3.1873 -4.2619 1.6342 C 0 0 0 0 0 0 3.3728 -5.1670 0.0594 S 0 0 0 0 0 0 3.9625 -6.6868 0.7129 C 0 0 0 0 0 0 4.2067 -7.0184 1.9825 N 0 0 0 0 0 0 4.6527 -8.3206 1.9480 N 0 0 0 0 0 0 4.6430 -8.6726 0.6613 C 0 0 0 0 0 0 4.2171 -7.6831 -0.1701 O 0 0 0 0 0 0 5.0390 -9.9916 0.0796 C 0 0 0 0 0 0 4.9089 -10.0393 -1.3705 N 0 0 0 0 0 0 5.1806 -11.0677 -2.1920 C 0 0 0 0 0 0 5.6567 -12.3034 -1.7037 C 0 0 0 0 0 0 5.9320 -13.3617 -2.5914 C 0 0 0 0 0 0 5.7347 -13.1998 -3.9848 C 0 0 0 0 0 0 5.2594 -11.9632 -4.4623 C 0 0 0 0 0 0 4.9837 -10.9044 -3.5767 C 0 0 0 0 0 0 5.9774 -14.1784 -4.9229 O 0 0 0 0 0 0 6.4571 -15.4362 -4.4708 C 0 0 0 0 0 0 0.9319 2.7684 -2.9170 H 0 0 0 0 0 0 -0.4226 2.7457 -1.7799 H 0 0 0 0 0 0 1.1016 3.5220 -1.3317 H 0 0 0 0 0 0 1.3761 2.1258 0.7248 H 0 0 0 0 0 0 2.1664 0.0150 1.6672 H 0 0 0 0 0 0 1.8227 -1.8440 -2.2341 H 0 0 0 0 0 0 1.0355 0.2947 -3.1685 H 0 0 0 0 0 0 2.7150 -3.0456 -0.4667 H 0 0 0 0 0 0 4.1511 -4.2256 2.1431 H 0 0 0 0 0 0 2.5059 -4.8123 2.2841 H 0 0 0 0 0 0 6.0722 -10.1961 0.3629 H 0 0 0 0 0 0 4.4176 -10.7665 0.5301 H 0 0 0 0 0 0 4.5689 -9.1747 -1.7734 H 0 0 0 0 0 0 5.8179 -12.4601 -0.6481 H 0 0 0 0 0 0 6.2942 -14.2890 -2.1761 H 0 0 0 0 0 0 5.1049 -11.8275 -5.5225 H 0 0 0 0 0 0 4.6203 -9.9692 -3.9762 H 0 0 0 0 0 0 6.5980 -16.0961 -5.3267 H 0 0 0 0 0 0 7.4204 -15.3384 -3.9684 H 0 0 0 0 0 0 5.7449 -15.9164 -3.7985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00925124 > -21.3222 > 5.88498e-05 > 1 > ZINC00925124-841 $$$$ ZINC00925349 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.9031 -0.6449 -3.1775 C 0 0 0 0 0 0 7.6026 -0.3038 -2.4739 C 0 0 0 0 0 0 7.3222 1.0336 -2.1251 C 0 0 0 0 0 0 6.1189 1.3620 -1.4715 C 0 0 0 0 0 0 5.1803 0.3545 -1.1577 C 0 0 0 0 0 0 5.4633 -0.9819 -1.5068 C 0 0 0 0 0 0 6.6657 -1.3141 -2.1617 C 0 0 0 0 0 0 6.9710 -2.9643 -2.5738 Cl 0 0 0 0 0 0 4.0202 0.6356 -0.5346 N 0 0 0 0 0 0 3.5850 1.9211 -0.0089 C 0 0 0 0 0 0 2.1776 1.8834 0.4937 C 0 0 0 0 0 0 1.8648 1.7349 1.7807 N 0 0 0 0 0 0 0.4890 1.7347 1.8220 N 0 0 0 0 0 0 0.0896 1.8706 0.5551 C 0 0 0 0 0 0 1.1073 1.9588 -0.3232 N 0 0 0 0 0 0 1.0517 2.1020 -1.7692 C 0 0 0 0 0 0 -1.5948 1.9382 0.0353 S 0 0 0 0 0 0 -2.4078 1.6600 1.6493 C 0 0 0 0 0 0 -3.9361 1.6305 1.6037 C 0 0 0 0 0 0 -4.5526 1.3001 2.6131 O 0 0 0 0 0 0 -4.5080 1.9698 0.4348 N 0 0 0 0 0 0 -5.8799 2.0412 0.0694 C 0 0 0 0 0 0 -6.1731 2.1437 -1.3079 C 0 0 0 0 0 0 -7.5065 2.2325 -1.7525 C 0 0 0 0 0 0 -8.5616 2.2259 -0.8215 C 0 0 0 0 0 0 -8.2801 2.1336 0.5542 C 0 0 0 0 0 0 -6.9471 2.0446 1.0006 C 0 0 0 0 0 0 8.7009 -1.1040 -4.1457 H 0 0 0 0 0 0 9.5143 0.2420 -3.3448 H 0 0 0 0 0 0 9.4838 -1.3479 -2.5795 H 0 0 0 0 0 0 8.0293 1.8170 -2.3556 H 0 0 0 0 0 0 5.9364 2.3949 -1.2160 H 0 0 0 0 0 0 4.7617 -1.7702 -1.2783 H 0 0 0 0 0 0 3.4641 -0.1451 -0.2104 H 0 0 0 0 0 0 3.6668 2.6934 -0.7743 H 0 0 0 0 0 0 4.2408 2.2149 0.8123 H 0 0 0 0 0 0 1.9908 1.7895 -2.2257 H 0 0 0 0 0 0 0.2541 1.4793 -2.1751 H 0 0 0 0 0 0 0.8564 3.1432 -2.0258 H 0 0 0 0 0 0 -2.0618 0.7131 2.0656 H 0 0 0 0 0 0 -2.1055 2.4432 2.3454 H 0 0 0 0 0 0 -3.8396 2.1588 -0.2977 H 0 0 0 0 0 0 -5.3772 2.1499 -2.0383 H 0 0 0 0 0 0 -7.7201 2.3056 -2.8089 H 0 0 0 0 0 0 -9.5854 2.2937 -1.1608 H 0 0 0 0 0 0 -9.0868 2.1326 1.2728 H 0 0 0 0 0 0 -6.7713 1.9861 2.0641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00925349 > -8.80243 > 5.818e-05 > 1 > ZINC00925349-842 $$$$ ZINC00925454 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8432 11.8314 -2.3620 C 0 0 0 0 0 0 0.0956 12.8678 -1.7318 C 0 0 0 0 0 0 -0.6586 13.9339 -0.9480 C 0 0 0 0 0 0 -0.9643 15.1522 -1.5888 C 0 0 0 0 0 0 -1.6524 16.1660 -0.9000 C 0 0 0 0 0 0 -2.0520 15.9628 0.4322 C 0 0 0 0 0 0 -1.7653 14.7481 1.0885 C 0 0 0 0 0 0 -1.0436 13.7339 0.4030 C 0 0 0 0 0 0 -0.7646 12.4819 1.0054 N 0 0 0 0 0 0 0.0577 12.2538 2.0411 C 0 0 0 0 0 0 0.5709 13.1403 2.7190 O 0 0 0 0 0 0 0.3293 10.7927 2.3904 C 0 0 0 0 0 0 0.0379 9.6264 1.0176 S 0 0 0 0 0 0 0.5032 8.1475 1.8426 C 0 0 0 0 0 0 0.8587 7.9726 3.1158 N 0 0 0 0 0 0 1.1172 6.6274 3.2448 N 0 0 0 0 0 0 0.8974 6.0891 2.0394 C 0 0 0 0 0 0 0.5046 7.0053 1.1138 O 0 0 0 0 0 0 1.0279 4.6906 1.6363 C 0 0 0 0 0 0 0.7515 4.2875 0.3096 C 0 0 0 0 0 0 0.8819 2.9351 -0.0633 C 0 0 0 0 0 0 1.2890 1.9792 0.8864 C 0 0 0 0 0 0 1.5660 2.3730 2.2085 C 0 0 0 0 0 0 1.4360 3.7246 2.5828 C 0 0 0 0 0 0 1.9594 1.4369 3.1179 O 0 0 0 0 0 0 -2.2608 14.5635 2.5135 C 0 0 0 0 0 0 -1.4248 11.3053 -1.6053 H 0 0 0 0 0 0 -1.5440 12.3065 -3.0492 H 0 0 0 0 0 0 -0.2788 11.0870 -2.9239 H 0 0 0 0 0 0 0.6815 13.3499 -2.5154 H 0 0 0 0 0 0 0.8256 12.3774 -1.0868 H 0 0 0 0 0 0 -0.6690 15.3162 -2.6148 H 0 0 0 0 0 0 -1.8793 17.0988 -1.3957 H 0 0 0 0 0 0 -2.5893 16.7453 0.9480 H 0 0 0 0 0 0 -1.0122 11.6616 0.4731 H 0 0 0 0 0 0 -0.2990 10.5205 3.2390 H 0 0 0 0 0 0 1.3657 10.7048 2.7193 H 0 0 0 0 0 0 0.4383 5.0116 -0.4291 H 0 0 0 0 0 0 0.6703 2.6289 -1.0776 H 0 0 0 0 0 0 1.3894 0.9415 0.6013 H 0 0 0 0 0 0 1.6476 4.0320 3.5970 H 0 0 0 0 0 0 2.1283 1.7818 3.9814 H 0 0 0 0 0 0 -1.4555 14.7633 3.2205 H 0 0 0 0 0 0 -3.0809 15.2458 2.7367 H 0 0 0 0 0 0 -2.6239 13.5493 2.6775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00925454 > -18.9239 > 0.000136448 > 1 > ZINC00925454-843 $$$$ ZINC00928733 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3367 -7.1834 -1.7629 C 0 0 0 0 0 0 4.6559 -7.2063 -0.3439 N 0 0 0 0 0 0 5.1771 -8.2063 0.4027 C 0 0 0 0 0 0 5.3026 -7.8751 1.6917 N 0 0 0 0 0 0 4.8617 -6.5775 1.7972 N 0 0 0 0 0 0 4.4924 -6.2265 0.5663 C 0 0 0 0 0 0 3.8504 -4.6422 0.1273 S 0 0 0 0 0 0 3.8187 -3.8707 1.7851 C 0 0 0 0 0 0 3.2873 -2.4371 1.8188 C 0 0 0 0 0 0 3.1249 -1.8911 2.9066 O 0 0 0 0 0 0 3.0240 -1.8660 0.6300 N 0 0 0 0 0 0 2.5283 -0.5699 0.3222 C 0 0 0 0 0 0 2.4710 0.4971 1.2481 C 0 0 0 0 0 0 1.9780 1.7561 0.8552 C 0 0 0 0 0 0 1.5339 1.9872 -0.4678 C 0 0 0 0 0 0 1.6022 0.9158 -1.3887 C 0 0 0 0 0 0 2.0957 -0.3439 -0.9997 C 0 0 0 0 0 0 1.0584 3.2031 -0.8446 N 0 0 0 0 0 0 1.2460 4.4096 -0.0418 C 0 0 0 0 0 0 0.3070 3.4140 -2.0798 C 0 0 0 0 0 0 5.5662 -9.5226 -0.0983 C 0 0 0 0 0 0 5.1130 -10.6852 0.5607 C 0 0 0 0 0 0 5.4761 -11.9599 0.0836 C 0 0 0 0 0 0 6.2995 -12.0798 -1.0513 C 0 0 0 0 0 0 6.7633 -10.9236 -1.7098 C 0 0 0 0 0 0 6.3980 -9.6489 -1.2329 C 0 0 0 0 0 0 6.6436 -13.3187 -1.5023 O 0 0 0 0 0 0 5.1660 -6.7448 -2.3177 H 0 0 0 0 0 0 4.1503 -8.1935 -2.1278 H 0 0 0 0 0 0 3.4378 -6.5920 -1.9376 H 0 0 0 0 0 0 4.8271 -3.8670 2.2005 H 0 0 0 0 0 0 3.2025 -4.4767 2.4505 H 0 0 0 0 0 0 3.1725 -2.4861 -0.1527 H 0 0 0 0 0 0 2.8026 0.3817 2.2683 H 0 0 0 0 0 0 1.9418 2.5369 1.5987 H 0 0 0 0 0 0 1.2874 1.0444 -2.4124 H 0 0 0 0 0 0 2.1345 -1.1361 -1.7323 H 0 0 0 0 0 0 2.2672 4.4679 0.3375 H 0 0 0 0 0 0 1.0691 5.3182 -0.6187 H 0 0 0 0 0 0 0.5623 4.4121 0.8081 H 0 0 0 0 0 0 -0.4247 2.6188 -2.2290 H 0 0 0 0 0 0 -0.2447 4.3548 -2.0683 H 0 0 0 0 0 0 0.9802 3.4293 -2.9378 H 0 0 0 0 0 0 4.4862 -10.5976 1.4369 H 0 0 0 0 0 0 5.1255 -12.8466 0.5920 H 0 0 0 0 0 0 7.4013 -11.0020 -2.5777 H 0 0 0 0 0 0 6.7655 -8.7661 -1.7348 H 0 0 0 0 0 0 7.2302 -13.3122 -2.2424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00928733 > -9.2818 > 0.000117354 > 1 > ZINC00928733-844 $$$$ ZINC00928940 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0965 -1.0092 1.6145 C 0 0 0 0 0 0 1.9801 -0.2584 0.2780 C 0 0 0 0 0 0 0.9553 0.8788 0.3183 C 0 0 0 0 0 0 0.7245 1.4536 1.3798 O 0 0 0 0 0 0 0.3790 1.1846 -0.8570 N 0 0 0 0 0 0 -0.6024 2.1702 -1.1528 C 0 0 0 0 0 0 -0.7690 2.5299 -2.5062 C 0 0 0 0 0 0 -1.7315 3.4852 -2.8840 C 0 0 0 0 0 0 -2.5587 4.0910 -1.9092 C 0 0 0 0 0 0 -2.3940 3.7300 -0.5563 C 0 0 0 0 0 0 -1.4317 2.7746 -0.1786 C 0 0 0 0 0 0 -3.5428 5.0732 -2.2027 N 0 0 0 0 0 0 -4.0941 5.4272 -3.3769 C 0 0 0 0 0 0 -3.8171 4.9170 -4.4596 O 0 0 0 0 0 0 -5.1431 6.5380 -3.3311 C 0 0 0 0 0 0 -5.5870 7.1092 -1.6549 S 0 0 0 0 0 0 -6.8036 8.3726 -1.8739 C 0 0 0 0 0 0 -7.4137 9.0544 -0.7893 C 0 0 0 0 0 0 -7.2987 8.9918 0.6650 C 0 0 0 0 0 0 -8.1443 9.9010 1.2675 C 0 0 0 0 0 0 -9.0903 10.8467 0.1531 S 0 0 0 0 0 0 -8.3630 10.0311 -1.2141 C 0 0 0 0 0 0 -8.6985 10.3313 -2.4994 N 0 0 0 0 0 0 -8.0303 9.5971 -3.3813 C 0 0 0 0 0 0 -7.1218 8.6558 -3.1507 N 0 0 0 0 0 0 -8.3122 10.1354 2.7341 C 0 0 0 0 0 0 -6.3869 8.0676 1.4245 C 0 0 0 0 0 0 2.4438 -0.3479 2.4098 H 0 0 0 0 0 0 1.1339 -1.4194 1.9223 H 0 0 0 0 0 0 2.8034 -1.8351 1.5390 H 0 0 0 0 0 0 1.7090 -0.9656 -0.5065 H 0 0 0 0 0 0 2.9487 0.1623 0.0070 H 0 0 0 0 0 0 0.7233 0.6673 -1.6490 H 0 0 0 0 0 0 -0.1539 2.0839 -3.2737 H 0 0 0 0 0 0 -1.8099 3.7405 -3.9298 H 0 0 0 0 0 0 -3.0101 4.1767 0.2102 H 0 0 0 0 0 0 -1.3544 2.5171 0.8669 H 0 0 0 0 0 0 -3.9331 5.5667 -1.4127 H 0 0 0 0 0 0 -4.7719 7.3852 -3.9082 H 0 0 0 0 0 0 -6.0435 6.1829 -3.8332 H 0 0 0 0 0 0 -8.2542 9.7905 -4.4203 H 0 0 0 0 0 0 -9.0486 10.9151 2.9307 H 0 0 0 0 0 0 -8.6485 9.2281 3.2362 H 0 0 0 0 0 0 -7.3711 10.4469 3.1877 H 0 0 0 0 0 0 -6.6148 7.0236 1.2079 H 0 0 0 0 0 0 -5.3429 8.2403 1.1615 H 0 0 0 0 0 0 -6.4665 8.1919 2.5041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 25 2 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00928940 > -51.6498 > 9.85569e-05 > 1 > ZINC00928940-845 $$$$ ZINC00928948 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5235 -10.9392 -5.3870 C 0 0 0 0 0 0 0.3495 -11.6084 -6.0474 C 0 0 0 0 0 0 0.4628 -12.6807 -6.9089 C 0 0 0 0 0 0 -1.0553 -13.2620 -7.5322 S 0 0 0 0 0 0 -1.9336 -12.0466 -6.6296 C 0 0 0 0 0 0 -1.0480 -11.2235 -5.8721 C 0 0 0 0 0 0 -1.7276 -10.2254 -5.1268 C 0 0 0 0 0 0 -3.0680 -10.1103 -5.1646 N 0 0 0 0 0 0 -3.7537 -10.9584 -5.9231 C 0 0 0 0 0 0 -3.2908 -11.9454 -6.6812 N 0 0 0 0 0 0 -0.8927 -9.0594 -4.0934 S 0 0 0 0 0 0 -2.1912 -7.9826 -3.3954 C 0 0 0 0 0 0 -1.6838 -6.8822 -2.4637 C 0 0 0 0 0 0 -2.4803 -6.0469 -2.0421 O 0 0 0 0 0 0 -0.3718 -6.9013 -2.1693 N 0 0 0 0 0 0 0.3976 -6.0278 -1.3523 C 0 0 0 0 0 0 1.7999 -6.0936 -1.4839 C 0 0 0 0 0 0 2.6275 -5.2652 -0.7043 C 0 0 0 0 0 0 2.0637 -4.3690 0.2223 C 0 0 0 0 0 0 0.6595 -4.3033 0.3848 C 0 0 0 0 0 0 -0.1629 -5.1321 -0.4087 C 0 0 0 0 0 0 0.0065 -3.4186 1.2879 N 0 0 0 0 0 0 0.5061 -2.7485 2.3403 C 0 0 0 0 0 0 1.6705 -2.8073 2.7257 O 0 0 0 0 0 0 -0.4835 -1.8739 3.0978 C 0 0 0 0 0 0 1.7240 -13.3593 -7.3366 C 0 0 0 0 0 0 1.5815 -9.8854 -5.6610 H 0 0 0 0 0 0 1.4491 -10.9957 -4.3007 H 0 0 0 0 0 0 2.4755 -11.3914 -5.6636 H 0 0 0 0 0 0 -4.8262 -10.8286 -5.9231 H 0 0 0 0 0 0 -2.9043 -8.5971 -2.8454 H 0 0 0 0 0 0 -2.7402 -7.5159 -4.2137 H 0 0 0 0 0 0 0.1359 -7.6296 -2.6509 H 0 0 0 0 0 0 2.2550 -6.7731 -2.1900 H 0 0 0 0 0 0 3.7008 -5.3124 -0.8168 H 0 0 0 0 0 0 2.7295 -3.7394 0.7936 H 0 0 0 0 0 0 -1.2316 -5.0777 -0.2718 H 0 0 0 0 0 0 -0.9842 -3.3102 1.1402 H 0 0 0 0 0 0 -0.9196 -1.1257 2.4360 H 0 0 0 0 0 0 -1.2830 -2.4803 3.5231 H 0 0 0 0 0 0 0.0183 -1.3533 3.9140 H 0 0 0 0 0 0 1.5203 -14.1807 -8.0242 H 0 0 0 0 0 0 2.3884 -12.6597 -7.8441 H 0 0 0 0 0 0 2.2542 -13.7705 -6.4774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00928948 > -48.3232 > 0.000134068 > 1 > ZINC00928948-846 $$$$ ZINC00929720 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.4252 12.3760 3.5195 C 0 0 0 0 0 0 5.9192 11.3011 2.5685 C 0 0 0 0 0 0 6.5101 10.0338 2.6354 C 0 0 0 0 0 0 6.1426 9.0642 1.7021 C 0 0 0 0 0 0 5.1322 9.3178 0.7549 C 0 0 0 0 0 0 4.3430 10.5178 0.7826 C 0 0 0 0 0 0 4.8829 11.5465 1.6280 C 0 0 0 0 0 0 4.3677 12.8646 1.5037 C 0 0 0 0 0 0 3.3314 13.1793 0.5997 C 0 0 0 0 0 0 2.7413 12.0983 -0.0925 C 0 0 0 0 0 0 3.1967 10.8485 0.0290 N 0 0 0 0 0 0 2.2776 10.0097 -0.4814 C 0 0 0 0 0 0 1.3719 10.7481 -1.1349 N 0 0 0 0 0 0 1.6702 12.0952 -0.8927 N 0 0 0 0 0 0 2.0369 8.2865 -0.1679 S 0 0 0 0 0 0 0.9322 7.8966 -1.5678 C 0 0 0 0 0 0 0.6448 6.4061 -1.7409 C 0 0 0 0 0 0 0.3025 5.9882 -2.8441 O 0 0 0 0 0 0 0.7958 5.6405 -0.6458 N 0 0 0 0 0 0 0.6174 4.2398 -0.4768 C 0 0 0 0 0 0 -0.1033 3.4226 -1.3815 C 0 0 0 0 0 0 -0.2466 2.0435 -1.1334 C 0 0 0 0 0 0 0.3194 1.4664 0.0188 C 0 0 0 0 0 0 1.0285 2.2740 0.9284 C 0 0 0 0 0 0 1.1722 3.6529 0.6815 C 0 0 0 0 0 0 1.5789 1.7307 2.0519 O 0 0 0 0 0 0 2.8045 14.5922 0.4497 C 0 0 0 0 0 0 5.0920 8.3213 -0.3933 C 0 0 0 0 0 0 5.6042 12.7876 4.1073 H 0 0 0 0 0 0 7.1601 11.9773 4.2194 H 0 0 0 0 0 0 6.9024 13.1845 2.9650 H 0 0 0 0 0 0 7.3000 9.8239 3.3425 H 0 0 0 0 0 0 6.6899 8.1324 1.6762 H 0 0 0 0 0 0 4.7756 13.6732 2.0892 H 0 0 0 0 0 0 1.3807 8.2700 -2.4894 H 0 0 0 0 0 0 -0.0168 8.4182 -1.4406 H 0 0 0 0 0 0 1.1510 6.1453 0.1537 H 0 0 0 0 0 0 -0.5615 3.8307 -2.2700 H 0 0 0 0 0 0 -0.7960 1.4290 -1.8314 H 0 0 0 0 0 0 0.1998 0.4073 0.1936 H 0 0 0 0 0 0 1.7197 4.2553 1.3917 H 0 0 0 0 0 0 1.4336 0.8009 2.1348 H 0 0 0 0 0 0 1.8396 14.6860 0.9486 H 0 0 0 0 0 0 3.4905 15.3226 0.8782 H 0 0 0 0 0 0 2.6656 14.8323 -0.6051 H 0 0 0 0 0 0 6.1077 8.0938 -0.7186 H 0 0 0 0 0 0 4.6389 7.3796 -0.0839 H 0 0 0 0 0 0 4.5780 8.7151 -1.2692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00929720 > 43.0389 > 8.29817e-05 > 1 > ZINC00929720-847 $$$$ ZINC00929921 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0743 4.4633 -0.4703 C 0 0 0 0 0 0 1.1725 3.3585 -0.1519 N 0 0 0 0 0 0 -0.1791 3.7731 0.2172 C 0 0 0 0 0 0 1.5609 2.0568 -0.1895 C 0 0 0 0 0 0 2.9300 1.7061 -0.2482 C 0 0 0 0 0 0 3.3352 0.3582 -0.2870 C 0 0 0 0 0 0 2.3745 -0.6790 -0.2638 C 0 0 0 0 0 0 1.0086 -0.3363 -0.2136 C 0 0 0 0 0 0 0.6072 1.0124 -0.1738 C 0 0 0 0 0 0 2.6930 -2.0635 -0.3124 N 0 0 0 0 0 0 3.8730 -2.6918 -0.1650 C 0 0 0 0 0 0 4.9426 -2.1296 0.0543 O 0 0 0 0 0 0 3.8569 -4.2146 -0.2734 C 0 0 0 0 0 0 2.1996 -4.9516 -0.4767 S 0 0 0 0 0 0 2.5637 -6.6871 -0.3551 C 0 0 0 0 0 0 3.8414 -7.0482 -0.5331 N 0 0 0 0 0 0 3.9661 -8.4018 -0.4224 C 0 0 0 0 0 0 2.8839 -9.2837 -0.1576 C 0 0 0 0 0 0 3.4419 -10.6118 -0.1204 C 0 0 0 0 0 0 2.9262 -11.9113 0.0916 C 0 0 0 0 0 0 3.7690 -13.0396 0.0623 C 0 0 0 0 0 0 5.1470 -12.8864 -0.1805 C 0 0 0 0 0 0 5.6856 -11.6041 -0.3947 C 0 0 0 0 0 0 4.8433 -10.4751 -0.3655 C 0 0 0 0 0 0 5.1430 -9.1263 -0.5467 N 0 0 0 0 0 0 6.0524 -8.7336 -0.7358 H 0 0 0 0 0 0 1.6470 -8.7919 -0.0011 N 0 0 0 0 0 0 1.4950 -7.4591 -0.1063 N 0 0 0 0 0 0 2.6658 4.2370 -1.3585 H 0 0 0 0 0 0 1.5339 5.3881 -0.6756 H 0 0 0 0 0 0 2.7568 4.6495 0.3599 H 0 0 0 0 0 0 -0.5345 3.2107 1.0818 H 0 0 0 0 0 0 -0.2253 4.8294 0.4849 H 0 0 0 0 0 0 -0.8689 3.6055 -0.6108 H 0 0 0 0 0 0 3.6982 2.4633 -0.2561 H 0 0 0 0 0 0 4.3929 0.1519 -0.3381 H 0 0 0 0 0 0 0.2503 -1.1051 -0.2028 H 0 0 0 0 0 0 -0.4496 1.2269 -0.1420 H 0 0 0 0 0 0 1.9157 -2.6951 -0.4445 H 0 0 0 0 0 0 4.4859 -4.5042 -1.1156 H 0 0 0 0 0 0 4.3182 -4.6217 0.6270 H 0 0 0 0 0 0 1.8691 -12.0348 0.2785 H 0 0 0 0 0 0 3.3558 -14.0246 0.2267 H 0 0 0 0 0 0 5.7908 -13.7540 -0.2023 H 0 0 0 0 0 0 6.7442 -11.4933 -0.5806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC00929921 > -2.94294 > 0.00014194 > 1 > ZINC00929921-848 $$$$ ZINC00929937 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.0363 2.6783 -1.3542 C 0 0 0 0 0 0 -4.0964 1.7345 -0.5880 C 0 0 1 0 0 0 -4.0977 0.7739 -1.1052 H 0 0 0 0 0 0 -2.6486 2.2481 -0.6400 C 0 0 0 0 0 0 -1.9757 2.0208 -1.6423 O 0 0 0 0 0 0 -2.2034 2.9312 0.4297 N 0 0 0 0 0 0 -0.8928 3.4046 0.6936 C 0 0 0 0 0 0 -0.4948 3.5031 2.0422 C 0 0 0 0 0 0 0.7874 3.9785 2.3777 C 0 0 0 0 0 0 1.6931 4.3758 1.3636 C 0 0 0 0 0 0 1.2846 4.2885 0.0187 C 0 0 0 0 0 0 0.0041 3.8114 -0.3201 C 0 0 0 0 0 0 2.9638 4.8518 1.6005 O 0 0 0 0 0 0 3.4078 4.9339 2.9467 C 0 0 0 0 0 0 -4.7197 1.4134 1.0960 S 0 0 0 0 0 0 -3.4217 0.3717 1.7157 C 0 0 0 0 0 0 -3.1242 -0.7015 0.9767 N 0 0 0 0 0 0 -2.0464 -1.3455 1.5099 C 0 0 0 0 0 0 -1.3631 -0.9229 2.6830 C 0 0 0 0 0 0 -0.2968 -1.8686 2.8945 C 0 0 0 0 0 0 0.7279 -2.0269 3.8560 C 0 0 0 0 0 0 1.6421 -3.0953 3.7723 C 0 0 0 0 0 0 1.5466 -4.0264 2.7210 C 0 0 0 0 0 0 0.5363 -3.8914 1.7508 C 0 0 0 0 0 0 -0.3789 -2.8236 1.8343 C 0 0 0 0 0 0 -1.4461 -2.4888 1.0031 N 0 0 0 0 0 0 -1.7357 -2.9774 0.1696 H 0 0 0 0 0 0 -1.7755 0.1726 3.3374 N 0 0 0 0 0 0 -2.8315 0.8329 2.8294 N 0 0 0 0 0 0 -6.0372 2.2538 -1.4316 H 0 0 0 0 0 0 -4.6754 2.8555 -2.3687 H 0 0 0 0 0 0 -5.1200 3.6453 -0.8574 H 0 0 0 0 0 0 -2.8569 2.9982 1.1969 H 0 0 0 0 0 0 -1.1645 3.1985 2.8343 H 0 0 0 0 0 0 1.0509 4.0264 3.4227 H 0 0 0 0 0 0 1.9637 4.5925 -0.7641 H 0 0 0 0 0 0 -0.2732 3.7691 -1.3630 H 0 0 0 0 0 0 4.4278 5.3173 2.9661 H 0 0 0 0 0 0 2.7881 5.6165 3.5297 H 0 0 0 0 0 0 3.4152 3.9533 3.4245 H 0 0 0 0 0 0 0.8070 -1.3143 4.6643 H 0 0 0 0 0 0 2.4190 -3.1990 4.5163 H 0 0 0 0 0 0 2.2502 -4.8442 2.6586 H 0 0 0 0 0 0 0.4689 -4.6085 0.9455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC00929937 > 2_S_15_4_1_3 > -1.36586 > 0.000116923 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC00929937-849 $$$$ ZINC00929938 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.8959 10.5361 3.4013 C 0 0 0 0 0 0 4.6272 9.3368 2.4791 C 0 0 2 0 0 0 4.1363 8.5649 3.0737 H 0 0 0 0 0 0 5.9473 8.7236 1.9852 C 0 0 0 0 0 0 6.5549 7.9532 2.7243 O 0 0 0 0 0 0 6.3651 9.0795 0.7573 N 0 0 0 0 0 0 7.4668 8.5778 0.0183 C 0 0 0 0 0 0 7.3662 8.5856 -1.3876 C 0 0 0 0 0 0 8.4277 8.1154 -2.1842 C 0 0 0 0 0 0 9.6182 7.6376 -1.5837 C 0 0 0 0 0 0 9.7185 7.6455 -0.1789 C 0 0 0 0 0 0 8.6580 8.1128 0.6204 C 0 0 0 0 0 0 10.7040 7.1605 -2.2843 O 0 0 0 0 0 0 10.6232 7.1250 -3.7014 C 0 0 0 0 0 0 3.4610 9.7810 1.1486 S 0 0 0 0 0 0 3.4081 8.2472 0.2550 C 0 0 0 0 0 0 3.1080 7.1587 0.9703 N 0 0 0 0 0 0 3.2088 6.0475 0.1856 C 0 0 0 0 0 0 3.5729 6.0704 -1.1887 C 0 0 0 0 0 0 3.5631 4.7002 -1.6340 C 0 0 0 0 0 0 3.8234 4.0408 -2.8576 C 0 0 0 0 0 0 3.7239 2.6396 -2.9618 C 0 0 0 0 0 0 3.3614 1.8715 -1.8393 C 0 0 0 0 0 0 3.0973 2.5029 -0.6098 C 0 0 0 0 0 0 3.1959 3.9043 -0.5049 C 0 0 0 0 0 0 2.9863 4.7396 0.5906 N 0 0 0 0 0 0 2.7282 4.4552 1.5232 H 0 0 0 0 0 0 3.8395 7.2396 -1.7890 N 0 0 0 0 0 0 3.7561 8.3516 -1.0370 N 0 0 0 0 0 0 3.9720 10.8926 3.8568 H 0 0 0 0 0 0 5.5776 10.2666 4.2096 H 0 0 0 0 0 0 5.3415 11.3668 2.8534 H 0 0 0 0 0 0 5.7359 9.6852 0.2501 H 0 0 0 0 0 0 6.4650 8.9375 -1.8700 H 0 0 0 0 0 0 8.3007 8.1311 -3.2554 H 0 0 0 0 0 0 10.6224 7.2882 0.2918 H 0 0 0 0 0 0 8.7789 8.1108 1.6936 H 0 0 0 0 0 0 11.5502 6.7171 -4.1043 H 0 0 0 0 0 0 9.8073 6.4841 -4.0383 H 0 0 0 0 0 0 10.4946 8.1247 -4.1184 H 0 0 0 0 0 0 4.1036 4.6253 -3.7220 H 0 0 0 0 0 0 3.9276 2.1539 -3.9054 H 0 0 0 0 0 0 3.2872 0.7966 -1.9220 H 0 0 0 0 0 0 2.8208 1.9077 0.2485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC00929938 > 2_R_15_4_1_3 > -1.36586 > 7.4572e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC00929938-850 $$$$ ZINC00929939 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.1572 2.7534 -1.1305 C 0 0 0 0 0 0 -4.2046 1.7827 -0.4154 C 0 0 1 0 0 0 -4.2587 0.8235 -0.9325 H 0 0 0 0 0 0 -2.7480 2.2566 -0.5411 C 0 0 0 0 0 0 -2.1245 1.9895 -1.5652 O 0 0 0 0 0 0 -2.2397 2.9483 0.4944 N 0 0 0 0 0 0 -0.9047 3.3831 0.6954 C 0 0 0 0 0 0 -0.4473 3.4907 2.0243 C 0 0 0 0 0 0 0.8633 3.9270 2.2974 C 0 0 0 0 0 0 1.7383 4.2757 1.2395 C 0 0 0 0 0 0 1.2706 4.1806 -0.0855 C 0 0 0 0 0 0 -0.0384 3.7423 -0.3619 C 0 0 0 0 0 0 3.0335 4.7107 1.4145 O 0 0 0 0 0 0 3.5380 4.7960 2.7390 C 0 0 0 0 0 0 -4.7470 1.4728 1.2987 S 0 0 0 0 0 0 -3.4324 0.4169 1.8566 C 0 0 0 0 0 0 -3.1791 -0.6578 1.1028 N 0 0 0 0 0 0 -2.0779 -1.3070 1.5777 C 0 0 0 0 0 0 -1.3329 -0.8896 2.7146 C 0 0 0 0 0 0 -0.2599 -1.8381 2.8678 C 0 0 0 0 0 0 0.8131 -2.0006 3.7743 C 0 0 0 0 0 0 1.7186 -3.0695 3.6404 C 0 0 0 0 0 0 1.5668 -3.9976 2.5941 C 0 0 0 0 0 0 0.5079 -3.8600 1.6773 C 0 0 0 0 0 0 -0.3996 -2.7905 1.8108 C 0 0 0 0 0 0 -1.5083 -2.4509 1.0377 N 0 0 0 0 0 0 -1.8438 -2.9347 0.2182 H 0 0 0 0 0 0 2.7377 -3.2057 4.5199 F 0 0 0 0 0 0 -1.7065 0.2051 3.3923 N 0 0 0 0 0 0 -2.7835 0.8718 2.9399 N 0 0 0 0 0 0 -6.1716 2.3556 -1.1572 H 0 0 0 0 0 0 -4.8443 2.9240 -2.1618 H 0 0 0 0 0 0 -5.1898 3.7207 -0.6284 H 0 0 0 0 0 0 -2.8586 3.0504 1.2859 H 0 0 0 0 0 0 -1.0927 3.2227 2.8491 H 0 0 0 0 0 0 1.1723 3.9834 3.3295 H 0 0 0 0 0 0 1.9258 4.4482 -0.9012 H 0 0 0 0 0 0 -0.3609 3.6922 -1.3915 H 0 0 0 0 0 0 2.9688 5.5088 3.3371 H 0 0 0 0 0 0 3.5314 3.8228 3.2316 H 0 0 0 0 0 0 4.5709 5.1426 2.7087 H 0 0 0 0 0 0 0.9406 -1.2936 4.5806 H 0 0 0 0 0 0 2.2676 -4.8141 2.4993 H 0 0 0 0 0 0 0.3986 -4.5759 0.8756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 30 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 M END > ZINC00929939 > 2_S_15_4_1_3 > -6.96751 > 0.000136473 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC00929939-851 $$$$ ZINC00929940 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.5132 -2.8511 -0.3742 C 0 0 0 0 0 0 6.4077 -3.9072 -0.2214 C 0 0 2 0 0 0 6.6433 -4.7335 -0.8938 H 0 0 0 0 0 0 5.0531 -3.3488 -0.6856 C 0 0 0 0 0 0 4.7927 -3.3491 -1.8863 O 0 0 0 0 0 0 4.2249 -2.8829 0.2663 N 0 0 0 0 0 0 2.8871 -2.4317 0.1302 C 0 0 0 0 0 0 2.0284 -2.5944 1.2357 C 0 0 0 0 0 0 0.6929 -2.1553 1.1693 C 0 0 0 0 0 0 0.1918 -1.5379 0.0071 C 0 0 0 0 0 0 1.0595 -1.3616 -1.0987 C 0 0 0 0 0 0 2.3960 -1.8013 -1.0359 C 0 0 0 0 0 0 -1.1268 -1.1407 0.0310 O 0 0 0 0 0 0 -1.6631 -0.5308 -1.1338 C 0 0 0 0 0 0 6.3945 -4.6048 1.4639 S 0 0 0 0 0 0 5.0034 -5.7012 1.3372 C 0 0 0 0 0 0 5.0334 -6.5775 0.3279 N 0 0 0 0 0 0 3.8603 -7.2715 0.2829 C 0 0 0 0 0 0 2.7833 -7.0798 1.1912 C 0 0 0 0 0 0 1.7475 -7.9980 0.7926 C 0 0 0 0 0 0 0.4499 -8.3104 1.2600 C 0 0 0 0 0 0 -0.3322 -9.2918 0.6231 C 0 0 0 0 0 0 0.1706 -9.9798 -0.4962 C 0 0 0 0 0 0 1.4586 -9.6887 -0.9830 C 0 0 0 0 0 0 2.2429 -8.7069 -0.3457 C 0 0 0 0 0 0 3.5264 -8.2513 -0.6407 N 0 0 0 0 0 0 4.1182 -8.5617 -1.3968 H 0 0 0 0 0 0 -1.5708 -9.5754 1.0880 F 0 0 0 0 0 0 2.8903 -6.1708 2.1707 N 0 0 0 0 0 0 4.0333 -5.4648 2.2338 N 0 0 0 0 0 0 8.4940 -3.2810 -0.1712 H 0 0 0 0 0 0 7.5351 -2.4473 -1.3876 H 0 0 0 0 0 0 7.3643 -2.0176 0.3130 H 0 0 0 0 0 0 4.5561 -2.9928 1.2143 H 0 0 0 0 0 0 2.3791 -3.0722 2.1398 H 0 0 0 0 0 0 0.0419 -2.2951 2.0197 H 0 0 0 0 0 0 0.7266 -0.8896 -2.0098 H 0 0 0 0 0 0 3.0328 -1.6416 -1.8934 H 0 0 0 0 0 0 -2.7109 -0.2852 -0.9611 H 0 0 0 0 0 0 -1.1423 0.3973 -1.3733 H 0 0 0 0 0 0 -1.6193 -1.2028 -1.9919 H 0 0 0 0 0 0 0.0527 -7.7876 2.1175 H 0 0 0 0 0 0 -0.4379 -10.7307 -0.9784 H 0 0 0 0 0 0 1.8374 -10.2203 -1.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 30 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 M END > ZINC00929940 > 2_R_15_4_1_3 > -7.02175 > 0.000101907 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC00929940-852 $$$$ ZINC00930006 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.1616 -3.4138 0.9278 C 0 0 0 0 0 0 4.8877 -2.6745 1.2977 C 0 0 0 0 0 0 4.7067 -1.3325 0.9152 C 0 0 0 0 0 0 3.5137 -0.6776 1.2748 C 0 0 0 0 0 0 3.3103 0.6721 0.9006 C 0 0 0 0 0 0 2.1053 1.2769 1.2839 C 0 0 0 0 0 0 1.1477 0.5914 1.9988 C 0 0 0 0 0 0 1.3292 -0.7452 2.3793 C 0 0 0 0 0 0 2.5279 -1.3995 2.0165 C 0 0 0 0 0 0 2.7120 -2.6851 2.3779 N 0 0 0 0 0 0 3.8554 -3.2975 2.0273 C 0 0 0 0 0 0 3.9885 -4.9779 2.5536 S 0 0 0 0 0 0 2.4330 -5.3600 3.4306 C 0 0 0 0 0 0 2.3356 -6.7834 3.9776 C 0 0 0 0 0 0 1.2707 -7.1650 4.4566 O 0 0 0 0 0 0 3.4435 -7.5393 3.8841 N 0 0 0 0 0 0 3.6703 -8.8798 4.2958 C 0 0 0 0 0 0 2.8734 -9.5533 5.2510 C 0 0 0 0 0 0 3.1735 -10.8772 5.6249 C 0 0 0 0 0 0 4.2830 -11.5488 5.0596 C 0 0 0 0 0 0 5.0741 -10.8756 4.1057 C 0 0 0 0 0 0 4.7761 -9.5507 3.7346 C 0 0 0 0 0 0 4.6327 -12.8918 5.3692 N 0 0 0 0 0 0 4.3087 -13.6250 6.4480 C 0 0 0 0 0 0 3.6488 -13.2212 7.4010 O 0 0 0 0 0 0 4.8398 -15.0519 6.4633 C 0 0 0 0 0 0 0.0883 1.4050 2.2366 O 0 0 0 0 0 0 0.4102 2.6373 1.6439 C 0 0 0 0 0 0 1.6799 2.5421 1.0492 O 0 0 0 0 0 0 5.9305 -4.2861 0.3154 H 0 0 0 0 0 0 6.8457 -2.7785 0.3648 H 0 0 0 0 0 0 6.6787 -3.7527 1.8263 H 0 0 0 0 0 0 5.4696 -0.8126 0.3550 H 0 0 0 0 0 0 4.0463 1.2286 0.3408 H 0 0 0 0 0 0 0.5695 -1.2667 2.9384 H 0 0 0 0 0 0 2.3133 -4.6640 4.2611 H 0 0 0 0 0 0 1.5955 -5.1919 2.7529 H 0 0 0 0 0 0 4.2009 -7.0788 3.4002 H 0 0 0 0 0 0 2.0263 -9.0739 5.7182 H 0 0 0 0 0 0 2.5305 -11.3589 6.3464 H 0 0 0 0 0 0 5.9238 -11.3657 3.6541 H 0 0 0 0 0 0 5.4030 -9.0565 3.0070 H 0 0 0 0 0 0 5.2434 -13.3448 4.7098 H 0 0 0 0 0 0 4.4845 -15.6036 5.5931 H 0 0 0 0 0 0 5.9296 -15.0553 6.4660 H 0 0 0 0 0 0 4.4969 -15.5733 7.3577 H 0 0 0 0 0 0 -0.3330 2.8832 0.8844 H 0 0 0 0 0 0 0.4196 3.4181 2.4054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00930006 > -46.6517 > 0.000104788 > 1 > ZINC00930006-853 $$$$ ZINC00930569 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6667 7.7523 -7.0437 C 0 0 0 0 0 0 -5.5497 7.4888 -8.5359 C 0 0 0 0 0 0 -6.1038 8.4169 -9.4424 C 0 0 0 0 0 0 -6.0130 8.2025 -10.8296 C 0 0 0 0 0 0 -5.3617 7.0574 -11.3222 C 0 0 0 0 0 0 -4.8034 6.1268 -10.4234 C 0 0 0 0 0 0 -4.9009 6.3272 -9.0238 C 0 0 0 0 0 0 -4.3378 5.4305 -8.0728 N 0 0 0 0 0 0 -4.0015 4.1350 -8.1958 C 0 0 0 0 0 0 -4.1275 3.4751 -9.2241 O 0 0 0 0 0 0 -3.4296 3.4640 -6.9472 C 0 0 0 0 0 0 -3.7386 4.3696 -5.3892 S 0 0 0 0 0 0 -2.9616 3.2581 -4.2606 C 0 0 0 0 0 0 -2.2598 2.1815 -4.6222 N 0 0 0 0 0 0 -1.8164 1.6139 -3.4504 N 0 0 0 0 0 0 -2.2868 2.3966 -2.4775 C 0 0 0 0 0 0 -3.0218 3.4369 -2.9258 N 0 0 0 0 0 0 -3.6857 4.4886 -2.1722 C 0 0 0 0 0 0 -2.0143 2.1476 -1.0237 C 0 0 0 0 0 0 -1.2051 3.2525 -0.3610 C 0 0 0 0 0 0 0.0561 3.6157 -0.8813 C 0 0 0 0 0 0 0.8043 4.6426 -0.2742 C 0 0 0 0 0 0 0.2975 5.3086 0.8581 C 0 0 0 0 0 0 -0.9570 4.9457 1.3847 C 0 0 0 0 0 0 -1.7065 3.9190 0.7782 C 0 0 0 0 0 0 -5.2699 6.8566 -12.6444 N 0 0 0 0 0 0 -4.6787 7.8760 -6.5995 H 0 0 0 0 0 0 -6.2393 8.6581 -6.8431 H 0 0 0 0 0 0 -6.1722 6.9229 -6.5478 H 0 0 0 0 0 0 -6.6032 9.3034 -9.0805 H 0 0 0 0 0 0 -6.4415 8.9266 -11.5070 H 0 0 0 0 0 0 -4.2916 5.2639 -10.8212 H 0 0 0 0 0 0 -4.2378 5.7862 -7.1342 H 0 0 0 0 0 0 -2.3553 3.3432 -7.0902 H 0 0 0 0 0 0 -3.8560 2.4631 -6.8693 H 0 0 0 0 0 0 -2.9881 5.3096 -2.0037 H 0 0 0 0 0 0 -4.5526 4.8618 -2.7171 H 0 0 0 0 0 0 -4.0278 4.1086 -1.2103 H 0 0 0 0 0 0 -1.4655 1.2103 -0.9230 H 0 0 0 0 0 0 -2.9640 2.0037 -0.5086 H 0 0 0 0 0 0 0.4529 3.1092 -1.7509 H 0 0 0 0 0 0 1.7684 4.9181 -0.6772 H 0 0 0 0 0 0 0.8732 6.0952 1.3245 H 0 0 0 0 0 0 -1.3427 5.4546 2.2565 H 0 0 0 0 0 0 -2.6666 3.6490 1.1941 H 0 0 0 0 0 0 -5.8253 7.4049 -13.2841 H 0 0 0 0 0 0 -4.9646 5.9583 -12.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00930569 > -4.00602 > 0.000135122 > 1 > ZINC00930569-854 $$$$ ZINC00930570 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0641 4.3169 -0.0734 C 0 0 0 0 0 0 0.1498 3.9375 -0.9375 C 0 0 0 0 0 0 1.1552 3.1759 -0.2004 N 0 0 0 0 0 0 1.0536 1.9531 0.3715 C 0 0 0 0 0 0 2.1781 1.5644 0.9801 N 0 0 0 0 0 0 3.0862 2.5760 0.7820 N 0 0 0 0 0 0 2.4363 3.4994 0.0775 C 0 0 0 0 0 0 3.1977 5.0027 -0.4366 S 0 0 0 0 0 0 3.2357 5.7861 1.2013 C 0 0 0 0 0 0 1.8414 6.2161 1.6442 C 0 0 0 0 0 0 1.3452 5.7257 2.6540 O 0 0 0 0 0 0 1.2294 7.0981 0.8348 N 0 0 0 0 0 0 -0.0794 7.6436 0.9193 C 0 0 0 0 0 0 -0.6207 8.2059 -0.2562 C 0 0 0 0 0 0 -1.9131 8.7636 -0.2531 C 0 0 0 0 0 0 -2.6745 8.7711 0.9305 C 0 0 0 0 0 0 -2.1384 8.2241 2.1112 C 0 0 0 0 0 0 -0.8457 7.6665 2.1092 C 0 0 0 0 0 0 -3.9043 9.2993 0.9338 N 0 0 0 0 0 0 -0.1397 1.1136 0.3642 C 0 0 0 0 0 0 -0.7149 0.7078 1.5871 C 0 0 0 0 0 0 -1.8733 -0.0945 1.5948 C 0 0 0 0 0 0 -2.4581 -0.4986 0.3793 C 0 0 0 0 0 0 -1.8825 -0.1037 -0.8439 C 0 0 0 0 0 0 -0.7241 0.6990 -0.8524 C 0 0 0 0 0 0 -3.8769 -1.4782 0.3872 Cl 0 0 0 0 0 0 -0.7608 4.8251 0.8421 H 0 0 0 0 0 0 -1.7315 4.9884 -0.6144 H 0 0 0 0 0 0 -1.6484 3.4437 0.2158 H 0 0 0 0 0 0 0.6018 4.8452 -1.3349 H 0 0 0 0 0 0 -0.1659 3.3559 -1.8029 H 0 0 0 0 0 0 3.6622 5.0964 1.9316 H 0 0 0 0 0 0 3.8881 6.6583 1.1709 H 0 0 0 0 0 0 1.7532 7.3359 0.0067 H 0 0 0 0 0 0 -0.0553 8.2081 -1.1762 H 0 0 0 0 0 0 -2.3115 9.1824 -1.1655 H 0 0 0 0 0 0 -2.7080 8.2262 3.0288 H 0 0 0 0 0 0 -0.4641 7.2651 3.0357 H 0 0 0 0 0 0 -4.4487 9.3625 1.7821 H 0 0 0 0 0 0 -4.2922 9.7516 0.1187 H 0 0 0 0 0 0 -0.2633 1.0159 2.5199 H 0 0 0 0 0 0 -2.3128 -0.4021 2.5325 H 0 0 0 0 0 0 -2.3296 -0.4219 -1.7743 H 0 0 0 0 0 0 -0.2799 0.9882 -1.7933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00930570 > -4.06709 > 0.000131858 > 1 > ZINC00930570-855 $$$$ ZINC00930571 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.5294 2.4375 -0.6129 C 0 0 0 0 0 0 -1.0503 2.2681 -0.9954 C 0 0 0 0 0 0 -0.1759 2.1593 0.1671 N 0 0 0 0 0 0 0.4378 1.0680 0.6817 C 0 0 0 0 0 0 1.2110 1.3556 1.7331 N 0 0 0 0 0 0 1.1011 2.7110 1.9272 N 0 0 0 0 0 0 0.2782 3.1422 0.9720 C 0 0 0 0 0 0 -0.1835 4.8309 0.7428 S 0 0 0 0 0 0 0.7662 5.5840 2.1119 C 0 0 0 0 0 0 0.6096 7.0992 2.2464 C 0 0 0 0 0 0 1.3227 7.7008 3.0451 O 0 0 0 0 0 0 -0.3102 7.6812 1.4568 N 0 0 0 0 0 0 -0.6872 9.0485 1.3497 C 0 0 0 0 0 0 -1.3934 9.4329 0.1912 C 0 0 0 0 0 0 -1.8162 10.7646 0.0210 C 0 0 0 0 0 0 -1.5459 11.7320 1.0100 C 0 0 0 0 0 0 -0.8474 11.3540 2.1787 C 0 0 0 0 0 0 -0.4262 10.0189 2.3481 C 0 0 0 0 0 0 -0.5812 12.2555 3.1357 N 0 0 0 0 0 0 -2.0148 13.1620 0.8065 C 0 0 0 0 0 0 0.3257 -0.2936 0.1653 C 0 0 0 0 0 0 -0.9345 -0.9131 0.0172 C 0 0 0 0 0 0 -1.0252 -2.2261 -0.4869 C 0 0 0 0 0 0 0.1431 -2.9281 -0.8405 C 0 0 0 0 0 0 1.4029 -2.3189 -0.6860 C 0 0 0 0 0 0 1.4938 -1.0059 -0.1821 C 0 0 0 0 0 0 0.0302 -4.5335 -1.4591 Cl 0 0 0 0 0 0 -2.6934 3.3535 -0.0447 H 0 0 0 0 0 0 -3.1541 2.4920 -1.5050 H 0 0 0 0 0 0 -2.8912 1.6063 -0.0088 H 0 0 0 0 0 0 -0.7201 3.1167 -1.5959 H 0 0 0 0 0 0 -0.9215 1.3880 -1.6256 H 0 0 0 0 0 0 0.4623 5.1286 3.0551 H 0 0 0 0 0 0 1.8257 5.3624 1.9777 H 0 0 0 0 0 0 -0.7540 7.0411 0.8148 H 0 0 0 0 0 0 -1.6135 8.7111 -0.5817 H 0 0 0 0 0 0 -2.3518 11.0392 -0.8756 H 0 0 0 0 0 0 0.0901 9.7485 3.2563 H 0 0 0 0 0 0 0.0842 12.0246 3.8598 H 0 0 0 0 0 0 -0.6798 13.2385 2.9346 H 0 0 0 0 0 0 -1.1601 13.8373 0.7671 H 0 0 0 0 0 0 -2.5760 13.2714 -0.1215 H 0 0 0 0 0 0 -2.6619 13.4671 1.6293 H 0 0 0 0 0 0 -1.8338 -0.3884 0.3008 H 0 0 0 0 0 0 -1.9896 -2.6999 -0.5983 H 0 0 0 0 0 0 2.2990 -2.8611 -0.9509 H 0 0 0 0 0 0 2.4624 -0.5422 -0.0570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00930571 > 2.25491 > 0.00010646 > 1 > ZINC00930571-856 $$$$ ZINC00930572 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.8063 3.7201 -1.1506 C 0 0 0 0 0 0 -1.3545 3.3286 -0.8317 C 0 0 0 0 0 0 -1.1114 3.1801 0.5989 N 0 0 0 0 0 0 -0.9581 2.0530 1.3327 C 0 0 0 0 0 0 -0.6969 2.3033 2.6192 N 0 0 0 0 0 0 -0.6789 3.6710 2.7451 N 0 0 0 0 0 0 -0.9200 4.1443 1.5229 C 0 0 0 0 0 0 -0.9787 5.8603 1.1134 S 0 0 0 0 0 0 -0.6109 6.5685 2.7571 C 0 0 0 0 0 0 -0.6059 8.0959 2.7963 C 0 0 0 0 0 0 0.0225 8.6732 3.6803 O 0 0 0 0 0 0 -1.3057 8.7197 1.8367 N 0 0 0 0 0 0 -1.4802 10.1059 1.5991 C 0 0 0 0 0 0 -1.4015 11.0848 2.6153 C 0 0 0 0 0 0 -1.6513 12.4385 2.3195 C 0 0 0 0 0 0 -1.9966 12.8338 1.0040 C 0 0 0 0 0 0 -2.0789 11.8499 -0.0021 C 0 0 0 0 0 0 -1.8165 10.4953 0.2843 C 0 0 0 0 0 0 -1.8725 9.5785 -0.6996 N 0 0 0 0 0 0 -2.2626 14.1332 0.6296 O 0 0 0 0 0 0 -2.1810 15.1462 1.6217 C 0 0 0 0 0 0 -1.0310 0.6874 0.8194 C 0 0 0 0 0 0 -2.1708 0.2338 0.1200 C 0 0 0 0 0 0 -2.2230 -1.0857 -0.3724 C 0 0 0 0 0 0 -1.1389 -1.9598 -0.1638 C 0 0 0 0 0 0 -0.0039 -1.5158 0.5411 C 0 0 0 0 0 0 0.0487 -0.1964 1.0334 C 0 0 0 0 0 0 -1.2035 -3.5730 -0.7686 Cl 0 0 0 0 0 0 -3.5181 2.9877 -0.7715 H 0 0 0 0 0 0 -3.0650 4.6863 -0.7164 H 0 0 0 0 0 0 -2.9565 3.7977 -2.2279 H 0 0 0 0 0 0 -0.6701 4.0838 -1.2203 H 0 0 0 0 0 0 -1.0936 2.3996 -1.3389 H 0 0 0 0 0 0 -1.3473 6.2147 3.4793 H 0 0 0 0 0 0 0.3635 6.2096 3.0915 H 0 0 0 0 0 0 -1.7183 8.1251 1.1326 H 0 0 0 0 0 0 -1.1643 10.8133 3.6330 H 0 0 0 0 0 0 -1.5790 13.1518 3.1258 H 0 0 0 0 0 0 -2.3413 12.1569 -1.0035 H 0 0 0 0 0 0 -1.1645 8.8596 -0.6618 H 0 0 0 0 0 0 -1.9971 9.9426 -1.6333 H 0 0 0 0 0 0 -2.8993 14.9765 2.4249 H 0 0 0 0 0 0 -1.1766 15.2128 2.0421 H 0 0 0 0 0 0 -2.4135 16.1109 1.1708 H 0 0 0 0 0 0 -3.0125 0.8920 -0.0305 H 0 0 0 0 0 0 -3.0960 -1.4322 -0.9060 H 0 0 0 0 0 0 0.8243 -2.1895 0.7065 H 0 0 0 0 0 0 0.9179 0.1407 1.5807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00930572 > -7.57661 > 0.000121311 > 1 > ZINC00930572-857 $$$$ ZINC00930596 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8645 6.3584 1.5660 C 0 0 0 0 0 0 -2.1609 6.0450 0.2359 C 0 0 0 0 0 0 -0.7481 6.4069 0.2463 N 0 0 0 0 0 0 0.3420 5.6097 0.3378 C 0 0 0 0 0 0 1.4898 6.2914 0.2625 N 0 0 0 0 0 0 1.1402 7.6121 0.1186 N 0 0 0 0 0 0 -0.1918 7.6266 0.0994 C 0 0 0 0 0 0 -1.1667 9.0861 -0.0944 S 0 0 0 0 0 0 -0.0383 10.0990 -1.1254 C 0 0 1 0 0 0 0.9602 10.0502 -0.6903 H 0 0 0 0 0 0 0.0271 9.5464 -2.5624 C 0 0 0 0 0 0 -0.3890 11.5973 -1.1177 C 0 0 0 0 0 0 0.1003 12.3388 -1.9676 O 0 0 0 0 0 0 -1.2360 12.0063 -0.1569 N 0 0 0 0 0 0 -1.7497 13.3016 0.1209 C 0 0 0 0 0 0 -2.8839 13.3791 0.9569 C 0 0 0 0 0 0 -3.4431 14.6268 1.2923 C 0 0 0 0 0 0 -2.8671 15.8125 0.7991 C 0 0 0 0 0 0 -1.7285 15.7468 -0.0256 C 0 0 0 0 0 0 -1.1691 14.4992 -0.3617 C 0 0 0 0 0 0 -3.3983 16.9995 1.1169 N 0 0 0 0 0 0 0.3191 4.1565 0.4734 C 0 0 0 0 0 0 -0.3739 3.5383 1.5361 C 0 0 0 0 0 0 -0.3959 2.1343 1.6463 C 0 0 0 0 0 0 0.2796 1.3420 0.6982 C 0 0 0 0 0 0 0.9849 1.9523 -0.3591 C 0 0 0 0 0 0 1.0026 3.3584 -0.4681 C 0 0 0 0 0 0 1.7199 1.1023 -1.3750 C 0 0 0 0 0 0 -2.8431 7.4256 1.7882 H 0 0 0 0 0 0 -3.9110 6.0544 1.5288 H 0 0 0 0 0 0 -2.4007 5.8379 2.4031 H 0 0 0 0 0 0 -2.6473 6.5811 -0.5799 H 0 0 0 0 0 0 -2.2582 4.9855 -0.0021 H 0 0 0 0 0 0 0.3706 8.5125 -2.5775 H 0 0 0 0 0 0 -0.9497 9.5845 -3.0452 H 0 0 0 0 0 0 0.7218 10.1199 -3.1778 H 0 0 0 0 0 0 -1.5937 11.2497 0.4077 H 0 0 0 0 0 0 -3.3407 12.4815 1.3461 H 0 0 0 0 0 0 -4.3134 14.6623 1.9306 H 0 0 0 0 0 0 -1.2696 16.6473 -0.4060 H 0 0 0 0 0 0 -0.2887 14.4896 -0.9858 H 0 0 0 0 0 0 -3.0610 17.8511 0.6919 H 0 0 0 0 0 0 -4.2729 17.0673 1.6161 H 0 0 0 0 0 0 -0.8813 4.1396 2.2745 H 0 0 0 0 0 0 -0.9263 1.6639 2.4617 H 0 0 0 0 0 0 0.2598 0.2653 0.7905 H 0 0 0 0 0 0 1.5432 3.8357 -1.2736 H 0 0 0 0 0 0 1.0628 0.8606 -2.2106 H 0 0 0 0 0 0 2.5921 1.6285 -1.7645 H 0 0 0 0 0 0 2.0644 0.1698 -0.9270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00930596 > 9_S_8_12_11_10 > 1.97316 > 9.9261e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC00930596-858 $$$$ ZINC00933347 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1605 4.5472 0.5413 C 0 0 0 0 0 0 0.9488 3.8132 0.4248 O 0 0 0 0 0 0 1.0262 2.4401 0.2859 C 0 0 0 0 0 0 2.2410 1.7137 0.2724 C 0 0 0 0 0 0 2.2399 0.3057 0.1305 C 0 0 0 0 0 0 1.0193 -0.3897 0.0003 C 0 0 0 0 0 0 -0.1957 0.3367 0.0146 C 0 0 0 0 0 0 -0.1938 1.7448 0.1540 C 0 0 0 0 0 0 -1.3622 2.5524 0.1792 N 0 0 0 0 0 0 -2.6596 2.2267 0.0743 C 0 0 0 0 0 0 -3.0900 1.1024 -0.1754 O 0 0 0 0 0 0 -3.6043 3.3904 0.1895 C 0 0 0 0 0 0 -3.3372 4.4677 1.0690 C 0 0 0 0 0 0 -4.2435 5.5422 1.1740 C 0 0 0 0 0 0 -5.4266 5.5463 0.4114 C 0 0 0 0 0 0 -5.7074 4.4721 -0.4533 C 0 0 0 0 0 0 -4.8026 3.3969 -0.5593 C 0 0 0 0 0 0 -6.5329 6.8626 0.5422 Cl 0 0 0 0 0 0 1.0950 -1.7630 -0.1343 O 0 0 0 0 0 0 -0.1146 -2.4944 -0.2807 C 0 0 0 0 0 0 3.4113 -0.4980 0.1064 N 0 0 0 0 0 0 4.7077 -0.1747 0.2200 C 0 0 0 0 0 0 5.1449 0.9645 0.3769 O 0 0 0 0 0 0 5.6300 -1.3250 0.1429 C 0 0 0 0 0 0 6.9953 -1.3767 0.2176 C 0 0 0 0 0 0 7.3613 -2.7454 0.0827 C 0 0 0 0 0 0 6.1911 -3.4341 -0.0651 C 0 0 0 0 0 0 5.1267 -2.5852 -0.0309 O 0 0 0 0 0 0 1.9314 5.6088 0.6332 H 0 0 0 0 0 0 2.7214 4.2542 1.4300 H 0 0 0 0 0 0 2.7900 4.4223 -0.3410 H 0 0 0 0 0 0 3.1748 2.2391 0.3713 H 0 0 0 0 0 0 -1.1296 -0.1895 -0.0807 H 0 0 0 0 0 0 -1.1707 3.5353 0.3008 H 0 0 0 0 0 0 -2.4455 4.4762 1.6794 H 0 0 0 0 0 0 -4.0369 6.3632 1.8451 H 0 0 0 0 0 0 -6.6193 4.4717 -1.0323 H 0 0 0 0 0 0 -5.0286 2.5710 -1.2199 H 0 0 0 0 0 0 -0.6603 -2.1898 -1.1750 H 0 0 0 0 0 0 0.1159 -3.5548 -0.3823 H 0 0 0 0 0 0 -0.7586 -2.3805 0.5925 H 0 0 0 0 0 0 3.2375 -1.4866 -0.0130 H 0 0 0 0 0 0 7.6423 -0.5218 0.3536 H 0 0 0 0 0 0 8.3545 -3.1712 0.0927 H 0 0 0 0 0 0 5.9469 -4.4786 -0.1990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00933347 > 5.27878 > 0.000120609 > 1 > ZINC00933347-859 $$$$ ZINC00933542 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5696 4.7209 -2.1330 C 0 0 0 0 0 0 2.8209 3.7698 -1.1087 O 0 0 0 0 0 0 1.7459 3.0660 -0.5991 C 0 0 0 0 0 0 0.4611 3.0499 -1.1969 C 0 0 0 0 0 0 -0.5848 2.3041 -0.6206 C 0 0 0 0 0 0 -0.3595 1.5638 0.5539 C 0 0 0 0 0 0 0.9120 1.5694 1.1560 C 0 0 0 0 0 0 1.9630 2.3243 0.5848 C 0 0 0 0 0 0 3.2740 2.3796 1.1176 N 0 0 0 0 0 0 3.7360 2.1027 2.3486 C 0 0 0 0 0 0 3.0592 1.6172 3.2536 O 0 0 0 0 0 0 5.2242 2.3957 2.5993 C 0 0 0 0 0 0 5.6921 3.6355 1.8775 C 0 0 0 0 0 0 5.8807 4.8896 2.4088 C 0 0 0 0 0 0 6.3557 6.0561 1.2010 S 0 0 0 0 0 0 6.2936 4.7684 0.0005 C 0 0 0 0 0 0 5.9643 3.5785 0.5031 N 0 0 0 0 0 0 6.5232 4.8587 -1.3843 N 0 0 0 0 0 0 6.7030 5.9630 -2.1196 C 0 0 0 0 0 0 6.8301 7.0981 -1.6662 O 0 0 0 0 0 0 6.8300 5.7159 -3.5970 C 0 0 0 0 0 0 6.0850 4.6950 -4.2369 C 0 0 0 0 0 0 6.2041 4.4926 -5.6268 C 0 0 0 0 0 0 7.0573 5.3109 -6.3901 C 0 0 0 0 0 0 7.7889 6.3372 -5.7650 C 0 0 0 0 0 0 7.6714 6.5420 -4.3756 C 0 0 0 0 0 0 7.1688 5.1137 -7.7240 F 0 0 0 0 0 0 1.8027 5.4377 -1.8355 H 0 0 0 0 0 0 3.4816 5.2827 -2.3343 H 0 0 0 0 0 0 2.2697 4.2345 -3.0619 H 0 0 0 0 0 0 0.2526 3.5986 -2.1021 H 0 0 0 0 0 0 -1.5616 2.2971 -1.0825 H 0 0 0 0 0 0 -1.1603 0.9878 0.9949 H 0 0 0 0 0 0 1.0616 0.9851 2.0515 H 0 0 0 0 0 0 3.9504 2.8214 0.5051 H 0 0 0 0 0 0 5.3829 2.4958 3.6733 H 0 0 0 0 0 0 5.8015 1.5263 2.2845 H 0 0 0 0 0 0 5.7459 5.2082 3.4323 H 0 0 0 0 0 0 6.4980 3.9872 -1.8840 H 0 0 0 0 0 0 5.4079 4.0662 -3.6768 H 0 0 0 0 0 0 5.6380 3.7134 -6.1158 H 0 0 0 0 0 0 8.4365 6.9687 -6.3553 H 0 0 0 0 0 0 8.2303 7.3388 -3.9039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00933542 > -5.1874 > 0.000116236 > 1 > ZINC00933542-860 $$$$ ZINC00933543 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5140 4.6365 -2.0579 C 0 0 0 0 0 0 2.7333 3.6319 -1.0787 O 0 0 0 0 0 0 1.6303 3.0352 -0.4978 C 0 0 0 0 0 0 0.3020 3.2180 -0.9564 C 0 0 0 0 0 0 -0.7702 2.5708 -0.3129 C 0 0 0 0 0 0 -0.5284 1.7324 0.7903 C 0 0 0 0 0 0 0.7860 1.5411 1.2541 C 0 0 0 0 0 0 1.8649 2.1959 0.6153 C 0 0 0 0 0 0 3.2189 2.0562 1.0070 N 0 0 0 0 0 0 3.7661 1.6104 2.1502 C 0 0 0 0 0 0 3.1306 1.1204 3.0826 O 0 0 0 0 0 0 5.2971 1.7030 2.2532 C 0 0 0 0 0 0 5.8414 2.9537 1.6079 C 0 0 0 0 0 0 6.2647 4.1005 2.2373 C 0 0 0 0 0 0 6.7573 5.3337 1.1050 S 0 0 0 0 0 0 6.3741 4.2194 -0.2047 C 0 0 0 0 0 0 5.9413 3.0288 0.2113 N 0 0 0 0 0 0 6.4506 4.4461 -1.5916 N 0 0 0 0 0 0 6.7413 5.5883 -2.2307 C 0 0 0 0 0 0 7.0981 6.6229 -1.6714 O 0 0 0 0 0 0 6.6769 5.5463 -3.7086 C 0 0 0 0 0 0 7.2209 6.3973 -4.6361 C 0 0 0 0 0 0 6.9153 6.0344 -5.9820 C 0 0 0 0 0 0 6.1302 4.9136 -6.0660 C 0 0 0 0 0 0 5.7441 4.2828 -4.4871 S 0 0 0 0 0 0 2.0691 4.2196 -2.9621 H 0 0 0 0 0 0 1.8779 5.4364 -1.6761 H 0 0 0 0 0 0 3.4688 5.0825 -2.3356 H 0 0 0 0 0 0 0.0789 3.8476 -1.8035 H 0 0 0 0 0 0 -1.7801 2.7154 -0.6685 H 0 0 0 0 0 0 -1.3499 1.2323 1.2826 H 0 0 0 0 0 0 0.9448 0.8855 2.0969 H 0 0 0 0 0 0 3.8800 2.4728 0.3600 H 0 0 0 0 0 0 5.5778 1.6631 3.3060 H 0 0 0 0 0 0 5.7249 0.8143 1.7890 H 0 0 0 0 0 0 6.2971 4.3080 3.2969 H 0 0 0 0 0 0 6.2048 3.6598 -2.1685 H 0 0 0 0 0 0 7.8221 7.2598 -4.3850 H 0 0 0 0 0 0 7.2758 6.6043 -6.8269 H 0 0 0 0 0 0 5.7521 4.4245 -6.9533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00933543 > -1.41285 > 6.22554e-05 > 1 > ZINC00933543-861 $$$$ ZINC00936861 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3214 5.7655 -2.4903 C 0 0 0 0 0 0 2.7920 5.0559 -1.2500 C 0 0 0 0 0 0 1.7081 4.2260 -1.1977 C 0 0 0 0 0 0 1.2333 3.6269 0.1362 C 0 0 2 0 0 0 0.2125 3.9757 0.2997 H 0 0 0 0 0 0 2.0287 4.1454 1.2409 N 0 0 0 0 0 0 3.0847 4.9493 1.1634 C 0 0 0 0 0 0 3.6150 5.2605 2.3320 N 0 0 0 0 0 0 2.7613 4.5697 3.1525 C 0 0 0 0 0 0 1.7836 3.8913 2.5474 N 0 0 0 0 0 0 3.4987 5.3713 -0.0908 N 0 0 0 0 0 0 1.2430 2.0983 0.1277 C 0 0 0 0 0 0 2.4610 1.3888 0.1189 C 0 0 0 0 0 0 2.4616 -0.0170 0.0925 C 0 0 0 0 0 0 1.2417 -0.7375 0.0658 C 0 0 0 0 0 0 0.0166 -0.0318 0.0657 C 0 0 0 0 0 0 0.0276 1.3851 0.0989 C 0 0 0 0 0 0 -1.1388 -0.7856 0.0300 O 0 0 0 0 0 0 -2.3858 -0.1085 -0.0052 C 0 0 0 0 0 0 1.1670 -2.1144 0.0345 O 0 0 0 0 0 0 2.3732 -2.8671 0.0652 C 0 0 0 0 0 0 2.1299 -4.3665 0.0459 C 0 0 0 0 0 0 0.8203 -4.8942 0.1018 C 0 0 0 0 0 0 0.6150 -6.2881 0.0873 C 0 0 0 0 0 0 1.7174 -7.1618 0.0183 C 0 0 0 0 0 0 3.0245 -6.6397 -0.0354 C 0 0 0 0 0 0 3.2308 -5.2467 -0.0210 C 0 0 0 0 0 0 4.4931 -4.7574 -0.0718 F 0 0 0 0 0 0 0.8926 3.9189 -2.3725 C 0 0 0 0 0 0 -0.3248 4.0396 -2.4387 O 0 0 0 0 0 0 1.5743 3.4216 -3.3999 N 0 0 0 0 0 0 4.0666 6.5219 -2.2404 H 0 0 0 0 0 0 3.7900 5.0582 -3.1746 H 0 0 0 0 0 0 2.5121 6.2719 -3.0188 H 0 0 0 0 0 0 2.8610 4.5720 4.2285 H 0 0 0 0 0 0 4.2821 6.0070 -0.1118 H 0 0 0 0 0 0 3.4008 1.9214 0.1378 H 0 0 0 0 0 0 3.4156 -0.5204 0.0929 H 0 0 0 0 0 0 -0.8921 1.9495 0.0939 H 0 0 0 0 0 0 -3.1911 -0.8417 -0.0464 H 0 0 0 0 0 0 -2.5365 0.4959 0.8902 H 0 0 0 0 0 0 -2.4714 0.5247 -0.8894 H 0 0 0 0 0 0 2.9896 -2.6137 -0.7988 H 0 0 0 0 0 0 2.9387 -2.6297 0.9677 H 0 0 0 0 0 0 -0.0320 -4.2313 0.1562 H 0 0 0 0 0 0 -0.3896 -6.6846 0.1297 H 0 0 0 0 0 0 1.5612 -8.2308 0.0074 H 0 0 0 0 0 0 3.8738 -7.3046 -0.0873 H 0 0 0 0 0 0 2.5690 3.2874 -3.3267 H 0 0 0 0 0 0 1.0590 3.1552 -4.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00936861 > 4_R_6_3_12_5 > 19.8277 > 7.34112e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00936861-862 $$$$ ZINC00936862 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.8416 -2.0329 -2.6207 C 0 0 0 0 0 0 -2.6695 -1.2214 -1.3424 C 0 0 0 0 0 0 -2.4533 0.1255 -1.2662 C 0 0 0 0 0 0 -2.3677 0.8378 0.0935 C 0 0 1 0 0 0 -3.1690 1.5779 0.1193 H 0 0 0 0 0 0 -2.6344 -0.0975 1.1779 N 0 0 0 0 0 0 -2.8366 -1.4077 1.0781 C 0 0 0 0 0 0 -3.0550 -2.0112 2.2321 N 0 0 0 0 0 0 -2.9800 -0.9258 3.0661 C 0 0 0 0 0 0 -2.7395 0.2501 2.4816 N 0 0 0 0 0 0 -2.8087 -1.9827 -0.1833 N 0 0 0 0 0 0 -1.0284 1.5449 0.3005 C 0 0 0 0 0 0 0.1531 0.8010 0.4944 C 0 0 0 0 0 0 1.3841 1.4585 0.6658 C 0 0 0 0 0 0 1.4550 2.8734 0.6374 C 0 0 0 0 0 0 0.2751 3.6254 0.4346 C 0 0 0 0 0 0 -0.9614 2.9525 0.2693 C 0 0 0 0 0 0 0.4063 4.9989 0.4074 O 0 0 0 0 0 0 -0.7531 5.7833 0.1721 C 0 0 0 0 0 0 2.6269 3.5839 0.7935 O 0 0 0 0 0 0 3.8340 2.8710 1.0320 C 0 0 0 0 0 0 5.0330 3.7879 1.2031 C 0 0 0 0 0 0 4.8809 5.1926 1.2216 C 0 0 0 0 0 0 6.0047 6.0266 1.3859 C 0 0 0 0 0 0 7.2860 5.4611 1.5341 C 0 0 0 0 0 0 7.4414 4.0612 1.5184 C 0 0 0 0 0 0 6.3190 3.2268 1.3542 C 0 0 0 0 0 0 6.4819 1.8819 1.3423 F 0 0 0 0 0 0 -2.3688 0.9789 -2.4511 C 0 0 0 0 0 0 -3.0241 1.9973 -2.6364 O 0 0 0 0 0 0 -1.4529 0.5999 -3.3371 N 0 0 0 0 0 0 -1.8968 -2.1220 -3.1568 H 0 0 0 0 0 0 -3.1991 -3.0432 -2.4172 H 0 0 0 0 0 0 -3.5697 -1.5598 -3.2816 H 0 0 0 0 0 0 -3.1121 -1.0050 4.1357 H 0 0 0 0 0 0 -2.9990 -2.9728 -0.2269 H 0 0 0 0 0 0 0.1183 -0.2786 0.5179 H 0 0 0 0 0 0 2.2626 0.8513 0.8177 H 0 0 0 0 0 0 -1.8765 3.5007 0.1073 H 0 0 0 0 0 0 -1.4964 5.6417 0.9578 H 0 0 0 0 0 0 -0.4778 6.8378 0.1662 H 0 0 0 0 0 0 -1.2002 5.5544 -0.7963 H 0 0 0 0 0 0 3.7395 2.2685 1.9368 H 0 0 0 0 0 0 4.0386 2.1997 0.1964 H 0 0 0 0 0 0 3.9012 5.6357 1.1098 H 0 0 0 0 0 0 5.8809 7.1003 1.3983 H 0 0 0 0 0 0 8.1483 6.0997 1.6605 H 0 0 0 0 0 0 8.4211 3.6218 1.6328 H 0 0 0 0 0 0 -0.8896 -0.2154 -3.1618 H 0 0 0 0 0 0 -1.3231 1.1723 -4.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00936862 > 4_S_6_3_12_5 > 19.8277 > 5.36776e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00936862-863 $$$$ ZINC00936901 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.2847 0.8724 0.3823 C 0 0 0 0 0 0 -0.5582 1.5854 1.4326 C 0 0 0 0 0 0 -0.8107 2.9301 1.5053 C 0 0 0 0 0 0 -1.6918 3.4767 2.6539 C 0 0 2 0 0 0 -1.0951 4.2117 3.1932 H 0 0 0 0 0 0 -1.9797 2.4384 3.6314 N 0 0 0 0 0 0 -1.7134 1.1426 3.5283 C 0 0 0 0 0 0 -2.1092 0.4243 4.5633 N 0 0 0 0 0 0 -2.6486 1.4231 5.3313 C 0 0 0 0 0 0 -2.5889 2.6557 4.8204 N 0 0 0 0 0 0 -1.0606 0.7048 2.3903 N 0 0 0 0 0 0 -3.0080 4.0945 2.1644 C 0 0 0 0 0 0 -3.9910 3.2588 1.5878 C 0 0 0 0 0 0 -5.2158 3.7915 1.1520 C 0 0 0 0 0 0 -5.4656 5.1677 1.2828 C 0 0 0 0 0 0 -4.4882 6.0126 1.8412 C 0 0 0 0 0 0 -3.2479 5.4856 2.2822 C 0 0 0 0 0 0 -2.2326 6.2610 2.7987 O 0 0 0 0 0 0 -2.4725 7.6427 3.0339 C 0 0 0 0 0 0 -1.2620 8.3092 3.6584 C 0 0 0 0 0 0 -0.5037 7.6262 4.6330 C 0 0 0 0 0 0 0.6156 8.2456 5.2227 C 0 0 0 0 0 0 0.9773 9.5531 4.8446 C 0 0 0 0 0 0 0.2176 10.2420 3.8792 C 0 0 0 0 0 0 -0.9018 9.6226 3.2892 C 0 0 0 0 0 0 -6.5326 2.6517 0.3890 Br 0 0 0 0 0 0 -0.2113 3.8776 0.5405 C 0 0 0 0 0 0 0.4346 3.6008 -0.4637 O 0 0 0 0 0 0 -0.3960 5.1675 0.8121 N 0 0 0 0 0 0 0.3368 -0.2040 0.5489 H 0 0 0 0 0 0 1.3067 1.2540 0.3859 H 0 0 0 0 0 0 -0.1334 1.0289 -0.6132 H 0 0 0 0 0 0 -3.0943 1.2358 6.2977 H 0 0 0 0 0 0 -0.8555 -0.2819 2.3393 H 0 0 0 0 0 0 -3.8120 2.1984 1.4838 H 0 0 0 0 0 0 -6.4084 5.5742 0.9474 H 0 0 0 0 0 0 -4.7171 7.0646 1.9124 H 0 0 0 0 0 0 -2.7083 8.1435 2.0935 H 0 0 0 0 0 0 -3.3195 7.7708 3.7098 H 0 0 0 0 0 0 -0.7807 6.6246 4.9304 H 0 0 0 0 0 0 1.1950 7.7181 5.9668 H 0 0 0 0 0 0 1.8356 10.0285 5.2976 H 0 0 0 0 0 0 0.4935 11.2467 3.5926 H 0 0 0 0 0 0 -1.4804 10.1598 2.5517 H 0 0 0 0 0 0 -0.9649 5.4781 1.5906 H 0 0 0 0 0 0 0.0123 5.8312 0.1746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00936901 > 4_R_6_3_12_5 > 11.9428 > 0.000114093 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00936901-864 $$$$ ZINC00936902 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3993 -3.8003 0.9324 C 0 0 0 0 0 0 0.7326 -2.5096 0.4726 C 0 0 0 0 0 0 -0.6122 -2.2865 0.3344 C 0 0 0 0 0 0 -1.1073 -0.9007 -0.1439 C 0 0 1 0 0 0 -1.7747 -0.5158 0.6265 H 0 0 0 0 0 0 -0.0117 0.0546 -0.2014 N 0 0 0 0 0 0 1.2827 -0.1985 -0.0557 C 0 0 0 0 0 0 2.0593 0.8623 -0.1802 N 0 0 0 0 0 0 1.0993 1.8120 -0.4137 C 0 0 0 0 0 0 -0.1645 1.3802 -0.4282 N 0 0 0 0 0 0 1.6607 -1.5012 0.2141 N 0 0 0 0 0 0 -1.8139 -0.9481 -1.5049 C 0 0 0 0 0 0 -1.0649 -1.2621 -2.6614 C 0 0 0 0 0 0 -1.6787 -1.2898 -3.9248 C 0 0 0 0 0 0 -3.0505 -1.0103 -4.0418 C 0 0 0 0 0 0 -3.8102 -0.7114 -2.8952 C 0 0 0 0 0 0 -3.2010 -0.6829 -1.6151 C 0 0 0 0 0 0 -3.8930 -0.4393 -0.4487 O 0 0 0 0 0 0 -5.2620 -0.0627 -0.5258 C 0 0 0 0 0 0 -5.8295 0.2208 0.8516 C 0 0 0 0 0 0 -7.1508 -0.1585 1.1699 C 0 0 0 0 0 0 -7.6776 0.1158 2.4475 C 0 0 0 0 0 0 -6.8878 0.7752 3.4092 C 0 0 0 0 0 0 -5.5718 1.1637 3.0923 C 0 0 0 0 0 0 -5.0449 0.8898 1.8150 C 0 0 0 0 0 0 -0.6544 -1.7027 -5.4726 Br 0 0 0 0 0 0 -1.6036 -3.3259 0.6877 C 0 0 0 0 0 0 -1.3761 -4.4893 0.9991 O 0 0 0 0 0 0 -2.8761 -2.9360 0.6682 N 0 0 0 0 0 0 2.4863 -3.7204 0.9642 H 0 0 0 0 0 0 1.0616 -4.0717 1.9336 H 0 0 0 0 0 0 1.1517 -4.6197 0.2559 H 0 0 0 0 0 0 1.3397 2.8533 -0.5732 H 0 0 0 0 0 0 2.6485 -1.6684 0.3350 H 0 0 0 0 0 0 -0.0087 -1.4767 -2.5851 H 0 0 0 0 0 0 -3.5194 -1.0317 -5.0144 H 0 0 0 0 0 0 -4.8624 -0.5141 -3.0292 H 0 0 0 0 0 0 -5.3742 0.8370 -1.1331 H 0 0 0 0 0 0 -5.8409 -0.8621 -0.9911 H 0 0 0 0 0 0 -7.7651 -0.6621 0.4376 H 0 0 0 0 0 0 -8.6887 -0.1784 2.6900 H 0 0 0 0 0 0 -7.2922 0.9861 4.3889 H 0 0 0 0 0 0 -4.9667 1.6739 3.8280 H 0 0 0 0 0 0 -4.0361 1.1948 1.5746 H 0 0 0 0 0 0 -3.1509 -2.0085 0.3675 H 0 0 0 0 0 0 -3.5682 -3.6241 0.9156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00936902 > 4_S_6_3_12_5 > 11.9428 > 0.000110521 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00936902-865 $$$$ ZINC00936986 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2760 4.6516 2.5012 C 0 0 0 0 0 0 0.5234 3.8500 1.5068 C 0 0 0 0 0 0 -0.0321 2.8182 0.6754 C 0 0 0 0 0 0 0.8760 2.2156 -0.1539 C 0 0 0 0 0 0 0.6566 1.1999 -1.0561 N 0 0 0 0 0 0 -0.5751 0.7749 -1.0667 C 0 0 0 0 0 0 -1.6274 1.2803 -0.2648 N 0 0 0 0 0 0 -1.4382 2.3191 0.5973 C 0 0 0 0 0 0 -2.3489 2.8335 1.2493 O 0 0 0 0 0 0 -2.9218 0.5797 -0.3614 C 0 0 0 0 0 0 -3.4173 0.0060 0.9585 C 0 0 0 0 0 0 -2.7729 -1.1129 1.5281 C 0 0 0 0 0 0 -3.2037 -1.6205 2.7695 C 0 0 0 0 0 0 -4.2692 -1.0027 3.4523 C 0 0 0 0 0 0 -4.9095 0.1205 2.8915 C 0 0 0 0 0 0 -4.4969 0.6085 1.6370 C 0 0 0 0 0 0 -5.9219 0.7520 3.5633 O 0 0 0 0 0 0 -5.5653 1.5575 4.6157 C 0 0 0 0 0 0 -6.2049 1.3797 5.8585 C 0 0 0 0 0 0 -5.8653 2.1949 6.9563 C 0 0 0 0 0 0 -4.8851 3.1964 6.8136 C 0 0 0 0 0 0 -4.2475 3.3839 5.5718 C 0 0 0 0 0 0 -4.5884 2.5695 4.4744 C 0 0 0 0 0 0 2.4610 2.8914 0.0630 S 0 0 0 0 0 0 1.8761 4.0082 1.2802 C 0 0 0 0 0 0 2.8915 4.8883 1.9050 C 0 0 0 0 0 0 2.8057 5.2500 3.0718 O 0 0 0 0 0 0 3.8816 5.3284 1.1368 N 0 0 0 0 0 0 -0.5800 4.0340 3.3465 H 0 0 0 0 0 0 0.2761 5.5009 2.9011 H 0 0 0 0 0 0 -1.1808 5.0569 2.0486 H 0 0 0 0 0 0 -0.8714 -0.0403 -1.7283 H 0 0 0 0 0 0 -3.6584 1.2933 -0.7351 H 0 0 0 0 0 0 -2.9166 -0.2314 -1.0913 H 0 0 0 0 0 0 -1.9420 -1.5824 1.0218 H 0 0 0 0 0 0 -2.7086 -2.4752 3.2069 H 0 0 0 0 0 0 -4.5886 -1.3776 4.4136 H 0 0 0 0 0 0 -4.9854 1.4795 1.2247 H 0 0 0 0 0 0 -6.9576 0.6129 5.9670 H 0 0 0 0 0 0 -6.3576 2.0518 7.9071 H 0 0 0 0 0 0 -4.6234 3.8218 7.6550 H 0 0 0 0 0 0 -3.4964 4.1519 5.4576 H 0 0 0 0 0 0 -4.0944 2.7217 3.5249 H 0 0 0 0 0 0 3.9372 5.0471 0.1722 H 0 0 0 0 0 0 4.5613 5.9431 1.5541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 25 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00936986 > -2.15664 > 0.000120293 > 1 > ZINC00936986-866 $$$$ ZINC00937553 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6944 7.5990 -0.8602 C 0 0 0 0 0 0 -0.6711 6.1883 -0.7360 O 0 0 0 0 0 0 0.5135 5.5508 -0.6984 C 0 0 0 0 0 0 1.5981 6.1326 -0.7640 O 0 0 0 0 0 0 0.3779 4.0709 -0.5678 C 0 0 0 0 0 0 1.5430 3.2714 -0.5263 C 0 0 0 0 0 0 1.4496 1.8716 -0.4026 C 0 0 0 0 0 0 0.1873 1.2512 -0.3215 C 0 0 0 0 0 0 -0.9801 2.0393 -0.3561 C 0 0 0 0 0 0 -0.8867 3.4393 -0.4807 C 0 0 0 0 0 0 0.0847 -0.2561 -0.1595 C 0 0 0 0 0 0 0.0589 -0.6596 1.2476 N 0 0 0 0 0 0 1.1634 -0.7856 2.0038 C 0 0 0 0 0 0 2.3231 -0.7457 1.5918 O 0 0 0 0 0 0 0.6994 -0.9886 3.3647 C 0 0 0 0 0 0 -0.6339 -0.9960 3.3273 C 0 0 0 0 0 0 -1.0676 -0.7487 1.9736 C 0 0 0 0 0 0 -2.2190 -0.6358 1.5492 O 0 0 0 0 0 0 -1.6824 -1.2474 4.6780 Cl 0 0 0 0 0 0 1.5099 -1.2211 4.4771 N 0 0 0 0 0 0 2.6754 -0.6552 4.8500 C 0 0 0 0 0 0 3.2284 0.5005 4.2525 C 0 0 0 0 0 0 4.4449 1.0293 4.7260 C 0 0 0 0 0 0 5.1089 0.4178 5.8065 C 0 0 0 0 0 0 4.5517 -0.7195 6.4216 C 0 0 0 0 0 0 3.3347 -1.2495 5.9484 C 0 0 0 0 0 0 2.7752 -2.3418 6.5551 O 0 0 0 0 0 0 -0.1831 8.0714 -0.0204 H 0 0 0 0 0 0 -0.2101 7.9154 -1.7850 H 0 0 0 0 0 0 -1.7246 7.9540 -0.8759 H 0 0 0 0 0 0 2.5194 3.7319 -0.5878 H 0 0 0 0 0 0 2.3513 1.2758 -0.3628 H 0 0 0 0 0 0 -1.9523 1.5716 -0.2814 H 0 0 0 0 0 0 -1.7982 4.0188 -0.5053 H 0 0 0 0 0 0 -0.8086 -0.6149 -0.6744 H 0 0 0 0 0 0 0.9248 -0.7325 -0.6684 H 0 0 0 0 0 0 1.1952 -1.8789 5.1812 H 0 0 0 0 0 0 2.7350 0.9998 3.4334 H 0 0 0 0 0 0 4.8659 1.9075 4.2578 H 0 0 0 0 0 0 6.0421 0.8262 6.1672 H 0 0 0 0 0 0 5.0644 -1.1725 7.2569 H 0 0 0 0 0 0 3.3139 -2.6976 7.2447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC00937553 > 9.34807 > 6.59869e-05 > 1 > ZINC00937553-867 $$$$ ZINC00937615 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7325 -1.8350 -2.1091 C 0 0 0 0 0 0 5.6306 -2.6988 -0.8597 C 0 0 0 0 0 0 6.2228 -3.9806 -0.8862 C 0 0 0 0 0 0 6.1580 -4.8253 0.2364 C 0 0 0 0 0 0 5.5034 -4.3927 1.4021 C 0 0 0 0 0 0 4.9105 -3.1170 1.4403 C 0 0 0 0 0 0 4.9572 -2.2587 0.3151 C 0 0 0 0 0 0 4.3127 -0.8999 0.4095 C 0 0 0 0 0 0 4.8875 0.1063 -0.0019 O 0 0 0 0 0 0 3.0671 -0.9368 0.9102 N 0 0 0 0 0 0 2.1675 0.1222 1.1814 C 0 0 0 0 0 0 2.5352 1.4093 1.2332 N 0 0 0 0 0 0 1.4368 2.2042 1.5338 C 0 0 0 0 0 0 1.4227 3.6108 1.6603 C 0 0 0 0 0 0 0.2325 4.3049 1.9720 C 0 0 0 0 0 0 -0.9643 3.5884 2.1622 C 0 0 0 0 0 0 -0.9860 2.1872 2.0424 C 0 0 0 0 0 0 0.2067 1.5051 1.7319 C 0 0 0 0 0 0 0.4706 -0.2249 1.5286 S 0 0 0 0 0 0 -2.4775 4.4704 2.5322 S 0 0 0 0 0 0 -3.5927 3.5137 2.5030 O 0 0 0 0 0 0 -2.2498 5.3452 3.6884 O 0 0 0 0 0 0 -2.6482 5.4863 1.1696 N 0 0 1 0 0 0 -2.9986 4.8684 -0.1078 C 0 0 0 0 0 0 -3.0135 5.9196 -1.2312 C 0 0 0 0 0 0 -3.1976 5.2470 -2.5984 C 0 0 0 0 0 0 -4.0977 6.9870 -1.0046 C 0 0 0 0 0 0 6.3953 -0.9875 -1.9298 H 0 0 0 0 0 0 6.1316 -2.3965 -2.9539 H 0 0 0 0 0 0 4.7547 -1.4511 -2.4007 H 0 0 0 0 0 0 6.7364 -4.3245 -1.7726 H 0 0 0 0 0 0 6.6187 -5.8022 0.2046 H 0 0 0 0 0 0 5.4651 -5.0356 2.2697 H 0 0 0 0 0 0 4.4333 -2.7934 2.3544 H 0 0 0 0 0 0 2.7213 -1.8646 1.0890 H 0 0 0 0 0 0 2.3462 4.1505 1.5135 H 0 0 0 0 0 0 0.2245 5.3820 2.0664 H 0 0 0 0 0 0 -1.9136 1.6531 2.1909 H 0 0 0 0 0 0 -3.2869 6.2405 1.4129 H 0 0 0 0 0 0 -2.2703 4.0869 -0.3307 H 0 0 0 0 0 0 -3.9699 4.3779 -0.0187 H 0 0 0 0 0 0 -2.0431 6.4196 -1.2442 H 0 0 0 0 0 0 -4.1518 4.7223 -2.6596 H 0 0 0 0 0 0 -3.1690 5.9798 -3.4055 H 0 0 0 0 0 0 -2.4064 4.5214 -2.7906 H 0 0 0 0 0 0 -3.9285 7.5454 -0.0839 H 0 0 0 0 0 0 -4.1087 7.7122 -1.8189 H 0 0 0 0 0 0 -5.0908 6.5402 -0.9469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00937615 > -15.5829 > 0.000100138 > 1 > 23_R_20_24_39 > 23_R_20_24_39 > ZINC00937615-868 $$$$ ZINC00937616 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.7206 -5.6172 4.8647 C 0 0 0 0 0 0 -8.4644 -6.5109 3.6435 C 0 0 0 0 0 0 -9.2103 -7.8484 3.7876 C 0 0 0 0 0 0 -8.8461 -5.7774 2.3460 C 0 0 0 0 0 0 -8.4407 -6.5559 1.1769 N 0 0 2 0 0 0 -8.6744 -5.8572 -0.3656 S 0 0 0 0 0 0 -10.0083 -5.2418 -0.3670 O 0 0 0 0 0 0 -8.2986 -6.8809 -1.3480 O 0 0 0 0 0 0 -7.4377 -4.5637 -0.3814 C 0 0 0 0 0 0 -7.7997 -3.2312 -0.6582 C 0 0 0 0 0 0 -6.8119 -2.2213 -0.6421 C 0 0 0 0 0 0 -5.4621 -2.5219 -0.3541 C 0 0 0 0 0 0 -5.1275 -3.8822 -0.0743 C 0 0 0 0 0 0 -6.1044 -4.8966 -0.0853 C 0 0 0 0 0 0 -3.4020 -4.0107 0.2576 S 0 0 0 0 0 0 -3.2680 -2.2699 -0.0119 C 0 0 0 0 0 0 -4.4046 -1.6232 -0.3011 N 0 0 0 0 0 0 -2.0107 -1.6293 0.1141 N 0 0 0 0 0 0 -1.6541 -0.3662 -0.1774 C 0 0 0 0 0 0 -2.3904 0.4987 -0.6458 O 0 0 0 0 0 0 -0.2136 -0.0683 0.1259 C 0 0 0 0 0 0 0.2807 -0.3180 1.4284 C 0 0 0 0 0 0 1.6201 -0.0328 1.7565 C 0 0 0 0 0 0 2.4798 0.5084 0.7839 C 0 0 0 0 0 0 1.9980 0.7627 -0.5138 C 0 0 0 0 0 0 0.6589 0.4799 -0.8512 C 0 0 0 0 0 0 0.1574 0.7772 -2.4803 Cl 0 0 0 0 0 0 -9.7771 -5.3628 4.9578 H 0 0 0 0 0 0 -8.4158 -6.1124 5.7872 H 0 0 0 0 0 0 -8.1597 -4.6845 4.7958 H 0 0 0 0 0 0 -7.3936 -6.7213 3.6150 H 0 0 0 0 0 0 -8.9449 -8.3458 4.7211 H 0 0 0 0 0 0 -10.2913 -7.7036 3.7865 H 0 0 0 0 0 0 -8.9647 -8.5370 2.9792 H 0 0 0 0 0 0 -8.3584 -4.8019 2.3050 H 0 0 0 0 0 0 -9.9213 -5.5927 2.3028 H 0 0 0 0 0 0 -8.8761 -7.4760 1.1727 H 0 0 0 0 0 0 -8.8308 -2.9916 -0.8798 H 0 0 0 0 0 0 -7.0765 -1.1964 -0.8553 H 0 0 0 0 0 0 -5.8542 -5.9259 0.1264 H 0 0 0 0 0 0 -1.2578 -2.2132 0.4369 H 0 0 0 0 0 0 -0.3752 -0.7109 2.1924 H 0 0 0 0 0 0 1.9860 -0.2197 2.7565 H 0 0 0 0 0 0 3.5075 0.7322 1.0317 H 0 0 0 0 0 0 2.6595 1.1756 -1.2615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC00937616 > -14.3576 > 0.000105113 > 1 > 5_R_6_4_37 > 5_R_6_4_37 > ZINC00937616-869 $$$$ ZINC00937639 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4957 -6.4039 2.9727 C 0 0 0 0 0 0 -2.7498 -6.6822 2.3947 C 0 0 0 0 0 0 -2.8405 -7.0124 1.0291 C 0 0 0 0 0 0 -1.6756 -7.0657 0.2406 C 0 0 0 0 0 0 -0.4201 -6.7879 0.8156 C 0 0 0 0 0 0 -0.3254 -6.4512 2.1837 C 0 0 0 0 0 0 1.0330 -6.1386 2.8039 C 0 0 0 0 0 0 1.4706 -4.6792 2.6079 C 0 0 0 0 0 0 2.6460 -4.3832 2.8081 O 0 0 0 0 0 0 0.5283 -3.8020 2.2156 N 0 0 0 0 0 0 0.6450 -2.4109 1.9586 C 0 0 0 0 0 0 1.6509 -1.5953 2.5347 C 0 0 0 0 0 0 1.6978 -0.2167 2.2476 C 0 0 0 0 0 0 0.7375 0.3503 1.3901 C 0 0 0 0 0 0 -0.2768 -0.4457 0.8257 C 0 0 0 0 0 0 -0.3243 -1.8238 1.1154 C 0 0 0 0 0 0 0.8280 2.0940 0.9944 S 0 0 0 0 0 0 -0.4058 2.4985 0.3051 O 0 0 0 0 0 0 1.3084 2.8097 2.1838 O 0 0 0 0 0 0 2.1040 2.1474 -0.1533 N 0 0 2 0 0 0 1.9407 1.5429 -1.4762 C 0 0 0 0 0 0 2.7135 0.2115 -1.5597 C 0 0 0 0 0 0 2.6074 -0.4028 -2.9644 C 0 0 0 0 0 0 3.0837 0.5835 -4.0435 C 0 0 0 0 0 0 2.3155 1.9128 -3.9592 C 0 0 0 0 0 0 2.4181 2.5305 -2.5553 C 0 0 0 0 0 0 -4.3769 -7.3485 0.3227 Cl 0 0 0 0 0 0 -1.4396 -6.1554 4.0235 H 0 0 0 0 0 0 -3.6455 -6.6464 2.9980 H 0 0 0 0 0 0 -1.7479 -7.3232 -0.8062 H 0 0 0 0 0 0 0.4682 -6.8340 0.2008 H 0 0 0 0 0 0 1.7900 -6.7928 2.3694 H 0 0 0 0 0 0 1.0150 -6.3555 3.8724 H 0 0 0 0 0 0 -0.3664 -4.2245 2.0127 H 0 0 0 0 0 0 2.3917 -2.0053 3.2057 H 0 0 0 0 0 0 2.4622 0.4102 2.6831 H 0 0 0 0 0 0 -1.0090 0.0060 0.1719 H 0 0 0 0 0 0 -1.1072 -2.4249 0.6754 H 0 0 0 0 0 0 3.0105 2.0009 0.2847 H 0 0 0 0 0 0 0.8793 1.3479 -1.6433 H 0 0 0 0 0 0 3.7653 0.3734 -1.3190 H 0 0 0 0 0 0 2.3348 -0.5010 -0.8264 H 0 0 0 0 0 0 1.5730 -0.6884 -3.1607 H 0 0 0 0 0 0 3.1946 -1.3205 -3.0140 H 0 0 0 0 0 0 2.9569 0.1429 -5.0333 H 0 0 0 0 0 0 4.1522 0.7698 -3.9250 H 0 0 0 0 0 0 1.2663 1.7468 -4.2076 H 0 0 0 0 0 0 2.6994 2.6135 -4.7014 H 0 0 0 0 0 0 1.8238 3.4447 -2.5117 H 0 0 0 0 0 0 3.4507 2.8254 -2.3636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00937639 > -0.528119 > 0.000137559 > 1 > 20_S_17_21_39 > 20_S_17_21_39 > ZINC00937639-870 $$$$ ZINC00938170 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 12.3451 -2.5154 -0.4487 C 0 0 0 0 0 0 10.8981 -2.0315 -0.3404 C 0 0 0 0 0 0 10.8343 -0.7010 -0.8323 O 0 0 0 0 0 0 9.6171 -0.0558 -0.8209 C 0 0 0 0 0 0 9.5925 1.2669 -1.3021 C 0 0 0 0 0 0 8.3954 2.0072 -1.3295 C 0 0 0 0 0 0 7.1899 1.4304 -0.8653 C 0 0 0 0 0 0 7.2091 0.1023 -0.3913 C 0 0 0 0 0 0 8.4085 -0.6355 -0.3646 C 0 0 0 0 0 0 5.9356 2.0988 -0.8707 N 0 0 0 0 0 0 5.6452 3.4019 -1.0275 C 0 0 0 0 0 0 6.4820 4.2868 -1.1900 O 0 0 0 0 0 0 4.1539 3.7832 -0.9713 C 0 0 1 0 0 0 4.0536 4.4140 -0.0871 H 0 0 0 0 0 0 3.7534 4.6095 -2.2053 C 0 0 0 0 0 0 3.0233 2.3597 -0.7560 S 0 0 0 0 0 0 1.5833 3.1851 0.0102 C 0 0 0 0 0 0 0.3970 2.2659 0.3142 C 0 0 0 0 0 0 -0.5156 2.6915 1.0164 O 0 0 0 0 0 0 0.4323 1.0404 -0.2381 N 0 0 0 0 0 0 -0.4997 -0.0300 -0.1593 C 0 0 0 0 0 0 -0.3216 -1.1031 -1.0597 C 0 0 0 0 0 0 -1.1952 -2.2077 -1.0383 C 0 0 0 0 0 0 -2.2523 -2.2526 -0.1119 C 0 0 0 0 0 0 -2.4340 -1.1936 0.7951 C 0 0 0 0 0 0 -1.5623 -0.0871 0.7765 C 0 0 0 0 0 0 -3.0899 -3.3150 -0.0918 F 0 0 0 0 0 0 13.0123 -1.8812 0.1354 H 0 0 0 0 0 0 12.4449 -3.5367 -0.0814 H 0 0 0 0 0 0 12.6859 -2.4955 -1.4841 H 0 0 0 0 0 0 10.5761 -2.0685 0.7015 H 0 0 0 0 0 0 10.2482 -2.6851 -0.9244 H 0 0 0 0 0 0 10.5063 1.7201 -1.6573 H 0 0 0 0 0 0 8.4314 3.0133 -1.7183 H 0 0 0 0 0 0 6.3025 -0.3652 -0.0366 H 0 0 0 0 0 0 8.3742 -1.6462 0.0111 H 0 0 0 0 0 0 5.1205 1.5270 -0.7043 H 0 0 0 0 0 0 2.7404 4.9994 -2.1180 H 0 0 0 0 0 0 4.4145 5.4670 -2.3410 H 0 0 0 0 0 0 3.8046 4.0096 -3.1144 H 0 0 0 0 0 0 1.2284 3.9813 -0.6436 H 0 0 0 0 0 0 1.8979 3.6569 0.9417 H 0 0 0 0 0 0 1.2467 0.8851 -0.8146 H 0 0 0 0 0 0 0.4833 -1.0886 -1.7800 H 0 0 0 0 0 0 -1.0588 -3.0244 -1.7314 H 0 0 0 0 0 0 -3.2439 -1.2326 1.5081 H 0 0 0 0 0 0 -1.7299 0.6997 1.4960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00938170 > 13_R_16_11_15_14 > -2.80203 > 7.47665e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC00938170-871 $$$$ ZINC00938776 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.1344 5.2703 -8.2500 C 0 0 0 0 0 0 -6.4517 4.2007 -7.6205 O 0 0 0 0 0 0 -5.1141 4.2633 -7.4855 C 0 0 0 0 0 0 -4.4368 5.2125 -7.8849 O 0 0 0 0 0 0 -4.5378 3.0673 -6.8048 C 0 0 0 0 0 0 -3.1415 2.9982 -6.5945 C 0 0 0 0 0 0 -2.5657 1.8837 -5.9539 C 0 0 0 0 0 0 -3.3794 0.8193 -5.5169 C 0 0 0 0 0 0 -4.7730 0.8812 -5.7172 C 0 0 0 0 0 0 -5.3490 1.9960 -6.3579 C 0 0 0 0 0 0 -2.7607 -0.3781 -4.8220 C 0 0 0 0 0 0 -2.7046 -0.0722 -3.0334 S 0 0 0 0 0 0 -1.9200 -1.5639 -2.5089 C 0 0 0 0 0 0 -1.6201 -2.5857 -3.3170 N 0 0 0 0 0 0 -1.0216 -3.5322 -2.5188 N 0 0 0 0 0 0 -1.0115 -3.0044 -1.2923 C 0 0 0 0 0 0 -1.5643 -1.7741 -1.2245 N 0 0 0 0 0 0 -1.7308 -0.8959 -0.0756 C 0 0 0 0 0 0 -0.5443 0.0273 0.1140 C 0 0 0 0 0 0 -0.5955 1.3601 -0.0293 C 0 0 0 0 0 0 -0.4418 -3.7146 -0.1021 C 0 0 0 0 0 0 -1.5001 -4.3456 0.7568 C 0 0 0 0 0 0 -2.4558 -5.2539 0.3672 C 0 0 0 0 0 0 -3.4892 -5.7296 1.6873 S 0 0 0 0 0 0 -2.5642 -4.6641 2.7308 C 0 0 0 0 0 0 -1.5774 -4.0197 2.1159 N 0 0 0 0 0 0 -2.8500 -4.5147 4.0674 N 0 0 0 0 0 0 -6.9809 6.2029 -7.7054 H 0 0 0 0 0 0 -6.7854 5.4042 -9.2747 H 0 0 0 0 0 0 -8.2040 5.0636 -8.2780 H 0 0 0 0 0 0 -2.5035 3.8067 -6.9238 H 0 0 0 0 0 0 -1.4973 1.8508 -5.7954 H 0 0 0 0 0 0 -5.4056 0.0745 -5.3756 H 0 0 0 0 0 0 -6.4201 2.0173 -6.4981 H 0 0 0 0 0 0 -1.7527 -0.5511 -5.2015 H 0 0 0 0 0 0 -3.3456 -1.2754 -5.0286 H 0 0 0 0 0 0 -1.8722 -1.4932 0.8248 H 0 0 0 0 0 0 -2.6467 -0.3169 -0.2005 H 0 0 0 0 0 0 0.3940 -0.4384 0.3801 H 0 0 0 0 0 0 0.2831 1.9714 0.1186 H 0 0 0 0 0 0 -1.5141 1.8620 -0.2994 H 0 0 0 0 0 0 0.2517 -4.4781 -0.4555 H 0 0 0 0 0 0 0.1604 -3.0111 0.4729 H 0 0 0 0 0 0 -2.6153 -5.6657 -0.6194 H 0 0 0 0 0 0 -2.3839 -3.7951 4.5975 H 0 0 0 0 0 0 -3.6944 -4.9036 4.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00938776 > -12.9004 > 6.94372e-05 > 1 > ZINC00938776-872 $$$$ ZINC00939258 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.1031 6.2045 2.4466 C 0 0 0 0 0 0 -5.8762 7.3678 1.4998 C 0 0 0 0 0 0 -4.8665 7.6000 0.6502 C 0 0 0 0 0 0 -5.1777 8.7830 -0.1269 C 0 0 0 0 0 0 -4.5118 9.2749 -1.0394 O 0 0 0 0 0 0 -6.3696 9.2174 0.3453 N 0 0 0 0 0 0 -6.8173 8.3552 1.3562 N 0 0 0 0 0 0 -7.3706 9.0634 2.5074 C 0 0 0 0 0 0 -7.1967 10.2279 -0.2277 C 0 0 0 0 0 0 -8.5871 10.0119 -0.3657 C 0 0 0 0 0 0 -9.4139 11.0126 -0.9127 C 0 0 0 0 0 0 -8.8580 12.2389 -1.3242 C 0 0 0 0 0 0 -7.4747 12.4633 -1.1890 C 0 0 0 0 0 0 -6.6475 11.4632 -0.6420 C 0 0 0 0 0 0 -3.7193 6.8425 0.4140 N 0 0 0 0 0 0 -2.7152 6.5170 1.2661 C 0 0 0 0 0 0 -2.5779 6.9057 2.8759 S 0 0 0 0 0 0 -1.7253 5.8351 0.6414 N 0 0 0 0 0 0 -1.6980 5.5043 -0.6797 N 0 0 0 0 0 0 -0.6645 4.8636 -1.0969 C 0 0 0 0 0 0 -0.5080 4.4552 -2.5012 C 0 0 0 0 0 0 -1.4756 4.7738 -3.4830 C 0 0 0 0 0 0 -1.2939 4.3684 -4.8200 C 0 0 0 0 0 0 -0.1458 3.6417 -5.1883 C 0 0 0 0 0 0 0.8216 3.3212 -4.2162 C 0 0 0 0 0 0 0.6404 3.7266 -2.8804 C 0 0 0 0 0 0 1.9389 2.6182 -4.5573 O 0 0 0 0 0 0 -5.7457 5.2773 1.9983 H 0 0 0 0 0 0 -5.5666 6.3619 3.3819 H 0 0 0 0 0 0 -7.1618 6.0837 2.6756 H 0 0 0 0 0 0 -8.4172 9.3166 2.3393 H 0 0 0 0 0 0 -7.3204 8.4507 3.4079 H 0 0 0 0 0 0 -6.8218 9.9853 2.7059 H 0 0 0 0 0 0 -9.0232 9.0717 -0.0609 H 0 0 0 0 0 0 -10.4746 10.8376 -1.0193 H 0 0 0 0 0 0 -9.4915 13.0063 -1.7458 H 0 0 0 0 0 0 -7.0451 13.4025 -1.5062 H 0 0 0 0 0 0 -5.5872 11.6491 -0.5435 H 0 0 0 0 0 0 -3.5050 6.6875 -0.5605 H 0 0 0 0 0 0 -0.9258 5.5609 1.1956 H 0 0 0 0 0 0 0.1364 4.6034 -0.4022 H 0 0 0 0 0 0 -2.3624 5.3329 -3.2190 H 0 0 0 0 0 0 -2.0374 4.6171 -5.5634 H 0 0 0 0 0 0 -0.0194 3.3375 -6.2171 H 0 0 0 0 0 0 1.3934 3.4720 -2.1483 H 0 0 0 0 0 0 1.9853 2.3907 -5.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00939258 > 30.6443 > 0.000123323 > 1 > ZINC00939258-873 $$$$ ZINC00940717 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.6854 8.1739 3.0886 C 0 0 0 0 0 0 -1.5154 7.5435 3.8451 C 0 0 0 0 0 0 -1.3093 6.2374 3.3265 O 0 0 0 0 0 0 -0.4157 5.4091 3.9718 C 0 0 0 0 0 0 0.5326 5.8750 4.9168 C 0 0 0 0 0 0 1.4541 4.9882 5.5043 C 0 0 0 0 0 0 1.4459 3.6280 5.1509 C 0 0 0 0 0 0 0.5088 3.1552 4.2156 C 0 0 0 0 0 0 -0.4301 4.0345 3.6301 C 0 0 0 0 0 0 -1.4522 3.4830 2.6273 C 0 0 1 0 0 0 -2.1761 4.2488 2.3497 H 0 0 0 0 0 0 -0.8043 2.9721 1.3182 C 0 0 0 0 0 0 -0.8593 1.6367 1.0165 C 0 0 0 0 0 0 -1.5114 0.7342 1.8565 N 0 0 0 0 0 0 -2.2668 1.1465 2.9399 C 0 0 0 0 0 0 -2.2350 2.4360 3.2643 N 0 0 0 0 0 0 -3.0511 2.6330 4.3262 N 0 0 0 0 0 0 -3.5164 1.3996 4.5291 C 0 0 0 0 0 0 -3.0429 0.4059 3.7128 N 0 0 0 0 0 0 -4.4280 1.0870 5.6462 C 0 0 0 0 0 0 -4.0722 0.0513 6.5403 C 0 0 0 0 0 0 -4.8939 -0.2863 7.6331 C 0 0 0 0 0 0 -6.0958 0.4116 7.8452 C 0 0 0 0 0 0 -6.4713 1.4381 6.9593 C 0 0 0 0 0 0 -5.6499 1.7759 5.8642 C 0 0 0 0 0 0 -6.2000 3.0198 4.7950 Cl 0 0 0 0 0 0 -0.2809 0.9571 -0.2186 C 0 0 0 0 0 0 -0.1996 3.9478 0.3850 C 0 0 0 0 0 0 0.3096 3.7121 -0.7052 O 0 0 0 0 0 0 -0.2358 5.2176 0.7811 N 0 0 0 0 0 0 -3.5938 7.5845 3.2166 H 0 0 0 0 0 0 -2.8871 9.1820 3.4511 H 0 0 0 0 0 0 -2.4744 8.2370 2.0210 H 0 0 0 0 0 0 -1.7461 7.5020 4.9111 H 0 0 0 0 0 0 -0.6204 8.1526 3.7104 H 0 0 0 0 0 0 0.5830 6.9143 5.2022 H 0 0 0 0 0 0 2.1736 5.3544 6.2222 H 0 0 0 0 0 0 2.1565 2.9469 5.5970 H 0 0 0 0 0 0 0.5079 2.1076 3.9501 H 0 0 0 0 0 0 -1.5669 -0.2434 1.6138 H 0 0 0 0 0 0 -3.1491 -0.4870 6.3798 H 0 0 0 0 0 0 -4.6010 -1.0799 8.3060 H 0 0 0 0 0 0 -6.7316 0.1575 8.6812 H 0 0 0 0 0 0 -7.3992 1.9690 7.1137 H 0 0 0 0 0 0 -0.4305 -0.1229 -0.2095 H 0 0 0 0 0 0 0.7928 1.1379 -0.2863 H 0 0 0 0 0 0 -0.7492 1.3451 -1.1244 H 0 0 0 0 0 0 -0.5992 5.4816 1.6904 H 0 0 0 0 0 0 0.1701 5.9032 0.1665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00940717 > 10_S_16_12_9_11 > 23.7968 > 0.000112196 > 1 > 10_S_16_12_9_11 > 10_S_16_12_9_11 > ZINC00940717-874 $$$$ ZINC00941371 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4772 -10.6974 -0.4697 C 0 0 0 0 0 0 0.6347 -10.9616 0.6273 C 0 0 0 0 0 0 0.1177 -9.8941 1.3858 C 0 0 0 0 0 0 0.4424 -8.5672 1.0472 C 0 0 0 0 0 0 1.2843 -8.2925 -0.0500 C 0 0 0 0 0 0 1.8034 -9.3694 -0.8100 C 0 0 0 0 0 0 1.5492 -6.9210 -0.3037 N 0 0 0 0 0 0 2.2731 -6.3296 -1.2667 C 0 0 0 0 0 0 2.8743 -6.9241 -2.1587 O 0 0 0 0 0 0 2.3292 -4.8005 -1.2176 C 0 0 0 0 0 0 1.5379 -4.3229 -0.1299 O 0 0 0 0 0 0 1.4654 -2.9632 0.0748 C 0 0 0 0 0 0 0.6835 -2.5239 1.1608 C 0 0 0 0 0 0 0.5522 -1.1511 1.4463 C 0 0 0 0 0 0 1.1940 -0.1881 0.6401 C 0 0 0 0 0 0 1.9932 -0.6239 -0.4416 C 0 0 0 0 0 0 2.1252 -1.9980 -0.7258 C 0 0 0 0 0 0 1.0549 1.2710 0.9675 C 0 0 0 0 0 0 0.9123 1.6527 2.1269 O 0 0 0 0 0 0 1.0339 2.0949 -0.0880 N 0 0 0 0 0 0 0.8740 3.5424 -0.0220 C 0 0 0 0 0 0 0.2020 4.0504 -1.3122 C 0 0 0 0 0 0 0.0701 5.5821 -1.3115 C 0 0 0 0 0 0 1.4337 6.2594 -1.1024 C 0 0 0 0 0 0 2.1071 5.7591 0.1853 C 0 0 0 0 0 0 2.2396 4.2276 0.1896 C 0 0 0 0 0 0 -0.0576 -7.5431 1.7809 F 0 0 0 0 0 0 1.8768 -11.5141 -1.0540 H 0 0 0 0 0 0 0.3860 -11.9806 0.8866 H 0 0 0 0 0 0 -0.5286 -10.0878 2.2288 H 0 0 0 0 0 0 2.4531 -9.2070 -1.6562 H 0 0 0 0 0 0 1.1174 -6.2718 0.3419 H 0 0 0 0 0 0 1.9571 -4.4097 -2.1658 H 0 0 0 0 0 0 3.3702 -4.4962 -1.1000 H 0 0 0 0 0 0 0.1812 -3.2477 1.7861 H 0 0 0 0 0 0 -0.0455 -0.8335 2.2897 H 0 0 0 0 0 0 2.5241 0.0898 -1.0543 H 0 0 0 0 0 0 2.7456 -2.2843 -1.5613 H 0 0 0 0 0 0 1.1014 1.6684 -0.9972 H 0 0 0 0 0 0 0.2236 3.7906 0.8204 H 0 0 0 0 0 0 0.7821 3.7425 -2.1834 H 0 0 0 0 0 0 -0.7860 3.6007 -1.4217 H 0 0 0 0 0 0 -0.6157 5.8891 -0.5204 H 0 0 0 0 0 0 -0.3727 5.9184 -2.2497 H 0 0 0 0 0 0 1.3091 7.3423 -1.0602 H 0 0 0 0 0 0 2.0803 6.0578 -1.9577 H 0 0 0 0 0 0 1.5232 6.0756 1.0509 H 0 0 0 0 0 0 3.0907 6.2175 0.2946 H 0 0 0 0 0 0 2.6770 3.9041 1.1356 H 0 0 0 0 0 0 2.9362 3.9230 -0.5926 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00941371 > 2.94202 > 8.62749e-05 > 1 > ZINC00941371-875 $$$$ ZINC00941632 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2677 7.4752 2.0037 C 0 0 0 0 0 0 -4.5824 7.5023 2.7664 C 0 0 0 0 0 0 -5.3443 8.6904 2.7775 C 0 0 0 0 0 0 -6.5641 8.7495 3.4754 C 0 0 0 0 0 0 -7.0318 7.6174 4.1644 C 0 0 0 0 0 0 -6.2799 6.4275 4.1591 C 0 0 0 0 0 0 -5.0449 6.3605 3.4683 C 0 0 0 0 0 0 -4.2532 5.1811 3.4131 N 0 0 0 0 0 0 -4.2615 4.0859 4.1941 C 0 0 0 0 0 0 -5.0175 3.9149 5.1471 O 0 0 0 0 0 0 -3.2352 3.0014 3.8511 C 0 0 0 0 0 0 -2.3957 3.4359 2.7818 O 0 0 0 0 0 0 -1.4121 2.6361 2.3566 C 0 0 0 0 0 0 -1.1645 1.5204 2.8119 O 0 0 0 0 0 0 -0.6367 3.2979 1.2053 C 0 0 1 0 0 0 -1.3508 3.5313 0.4140 H 0 0 0 0 0 0 -0.0031 4.6363 1.6578 C 0 0 0 0 0 0 0.3457 2.3447 0.6546 N 0 0 0 0 0 0 1.5745 2.0569 1.1630 C 0 0 0 0 0 0 2.1574 2.5772 2.1136 O 0 0 0 0 0 0 2.1238 0.9521 0.3391 C 0 0 0 0 0 0 3.3601 0.2895 0.4142 C 0 0 0 0 0 0 3.5913 -0.7435 -0.5266 C 0 0 0 0 0 0 2.6063 -1.0814 -1.4937 C 0 0 0 0 0 0 1.3693 -0.3934 -1.5403 C 0 0 0 0 0 0 1.1742 0.6258 -0.5935 C 0 0 0 0 0 0 0.0139 1.5209 -0.3703 C 0 0 0 0 0 0 -1.0353 1.4981 -1.0139 O 0 0 0 0 0 0 -7.4856 10.2070 3.4804 Cl 0 0 0 0 0 0 -3.3002 6.7294 1.2089 H 0 0 0 0 0 0 -3.0538 8.4410 1.5449 H 0 0 0 0 0 0 -2.4423 7.2376 2.6757 H 0 0 0 0 0 0 -4.9999 9.5682 2.2508 H 0 0 0 0 0 0 -7.9708 7.6600 4.6962 H 0 0 0 0 0 0 -6.6793 5.5760 4.6888 H 0 0 0 0 0 0 -3.5244 5.1658 2.7167 H 0 0 0 0 0 0 -3.7660 2.0885 3.5748 H 0 0 0 0 0 0 -2.6419 2.7858 4.7419 H 0 0 0 0 0 0 0.5886 4.5303 2.5683 H 0 0 0 0 0 0 0.6428 5.0515 0.8839 H 0 0 0 0 0 0 -0.7717 5.3807 1.8660 H 0 0 0 0 0 0 4.0953 0.5592 1.1598 H 0 0 0 0 0 0 4.5276 -1.2831 -0.5073 H 0 0 0 0 0 0 2.8028 -1.8747 -2.2010 H 0 0 0 0 0 0 0.6062 -0.6375 -2.2663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00941632 > 15_R_18_13_17_16 > -5.52543 > 0.000144833 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC00941632-876 $$$$ ZINC00941633 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.1959 -6.2106 -1.6026 C 0 0 0 0 0 0 -6.1612 -7.4477 -2.4855 C 0 0 0 0 0 0 -7.2196 -8.3779 -2.4043 C 0 0 0 0 0 0 -7.2191 -9.5316 -3.2090 C 0 0 0 0 0 0 -6.1561 -9.7640 -4.0984 C 0 0 0 0 0 0 -5.0955 -8.8429 -4.1866 C 0 0 0 0 0 0 -5.0915 -7.6725 -3.3885 C 0 0 0 0 0 0 -4.0387 -6.7178 -3.4219 N 0 0 0 0 0 0 -3.0898 -6.4958 -4.3490 C 0 0 0 0 0 0 -2.9684 -7.1369 -5.3898 O 0 0 0 0 0 0 -2.1167 -5.3479 -4.0613 C 0 0 0 0 0 0 -2.4890 -4.6742 -2.8594 O 0 0 0 0 0 0 -1.7756 -3.6183 -2.4541 C 0 0 0 0 0 0 -0.7905 -3.1677 -3.0372 O 0 0 0 0 0 0 -2.3483 -3.0490 -1.1455 C 0 0 2 0 0 0 -2.3534 -3.8523 -0.4072 H 0 0 0 0 0 0 -3.8157 -2.5915 -1.3326 C 0 0 0 0 0 0 -1.4650 -1.9811 -0.6390 N 0 0 0 0 0 0 -1.4332 -0.6856 -1.0535 C 0 0 0 0 0 0 -2.1721 -0.1132 -1.8538 O 0 0 0 0 0 0 -0.2988 -0.0437 -0.3448 C 0 0 0 0 0 0 0.1667 1.2810 -0.3861 C 0 0 0 0 0 0 1.2932 1.5892 0.4152 C 0 0 0 0 0 0 1.9117 0.5917 1.2162 C 0 0 0 0 0 0 1.4170 -0.7353 1.2330 C 0 0 0 0 0 0 0.2982 -1.0054 0.4277 C 0 0 0 0 0 0 -0.4523 -2.2662 0.2167 C 0 0 0 0 0 0 -0.1838 -3.3486 0.7381 O 0 0 0 0 0 0 -8.5180 -10.6605 -3.0996 Cl 0 0 0 0 0 0 -6.1832 -5.3068 -2.2126 H 0 0 0 0 0 0 -7.0976 -6.1842 -0.9899 H 0 0 0 0 0 0 -5.3370 -6.1940 -0.9311 H 0 0 0 0 0 0 -8.0425 -8.2151 -1.7240 H 0 0 0 0 0 0 -6.1520 -10.6521 -4.7129 H 0 0 0 0 0 0 -4.2912 -9.0637 -4.8718 H 0 0 0 0 0 0 -4.0146 -6.0543 -2.6632 H 0 0 0 0 0 0 -2.1281 -4.6582 -4.9075 H 0 0 0 0 0 0 -1.1074 -5.7545 -3.9758 H 0 0 0 0 0 0 -3.9371 -1.9185 -2.1826 H 0 0 0 0 0 0 -4.4704 -3.4448 -1.5099 H 0 0 0 0 0 0 -4.1889 -2.0815 -0.4442 H 0 0 0 0 0 0 -0.3159 2.0249 -1.0048 H 0 0 0 0 0 0 1.6885 2.5952 0.4154 H 0 0 0 0 0 0 2.7718 0.8483 1.8185 H 0 0 0 0 0 0 1.8753 -1.5089 1.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00941633 > 15_S_18_13_17_16 > -5.52543 > 0.000162862 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC00941633-877 $$$$ ZINC00941634 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8736 3.0316 1.5155 C 0 0 0 0 0 0 0.0831 2.0500 0.8439 C 0 0 0 0 0 0 0.7677 2.4143 -0.3467 C 0 0 0 0 0 0 1.6541 1.4896 -0.9503 C 0 0 0 0 0 0 1.8506 0.2162 -0.3882 C 0 0 0 0 0 0 1.1756 -0.1421 0.7906 C 0 0 0 0 0 0 0.3001 0.7678 1.4106 C 0 0 0 0 0 0 -0.4793 0.2805 2.8751 Cl 0 0 0 0 0 0 0.5731 3.7257 -0.8643 N 0 0 0 0 0 0 0.7669 4.2108 -2.1038 C 0 0 0 0 0 0 1.1924 3.5544 -3.0510 O 0 0 0 0 0 0 0.4174 5.6874 -2.3112 C 0 0 0 0 0 0 -0.3443 6.1688 -1.2048 O 0 0 0 0 0 0 -0.7019 7.4563 -1.1660 C 0 0 0 0 0 0 -0.4233 8.2908 -2.0261 O 0 0 0 0 0 0 -1.5232 7.7516 0.1004 C 0 0 1 0 0 0 -2.4009 7.1035 0.0861 H 0 0 0 0 0 0 -0.7207 7.4066 1.3794 C 0 0 0 0 0 0 -1.9958 9.1489 0.0717 N 0 0 0 0 0 0 -1.2773 10.2568 0.3994 C 0 0 0 0 0 0 -0.1388 10.3289 0.8607 O 0 0 0 0 0 0 -2.1379 11.4247 0.0892 C 0 0 0 0 0 0 -1.8997 12.7992 0.2540 C 0 0 0 0 0 0 -2.9328 13.6809 -0.1474 C 0 0 0 0 0 0 -4.1468 13.1805 -0.6908 C 0 0 0 0 0 0 -4.3532 11.7878 -0.8446 C 0 0 0 0 0 0 -3.3086 10.9426 -0.4353 C 0 0 0 0 0 0 -3.2020 9.4643 -0.4619 C 0 0 0 0 0 0 -4.0649 8.6976 -0.8894 O 0 0 0 0 0 0 -0.3212 3.7000 2.1759 H 0 0 0 0 0 0 -1.4167 3.6312 0.7854 H 0 0 0 0 0 0 -1.6336 2.5242 2.1082 H 0 0 0 0 0 0 2.2066 1.7389 -1.8442 H 0 0 0 0 0 0 2.5275 -0.4820 -0.8587 H 0 0 0 0 0 0 1.3335 -1.1174 1.2274 H 0 0 0 0 0 0 0.1529 4.3951 -0.2382 H 0 0 0 0 0 0 1.3447 6.2533 -2.4190 H 0 0 0 0 0 0 -0.1489 5.7938 -3.2384 H 0 0 0 0 0 0 -0.5674 6.3308 1.4658 H 0 0 0 0 0 0 0.2672 7.8694 1.3892 H 0 0 0 0 0 0 -1.2499 7.7261 2.2775 H 0 0 0 0 0 0 -0.9677 13.1603 0.6666 H 0 0 0 0 0 0 -2.7953 14.7477 -0.0409 H 0 0 0 0 0 0 -4.9213 13.8714 -0.9926 H 0 0 0 0 0 0 -5.2684 11.3876 -1.2585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00941634 > 16_R_19_14_18_17 > -0.482839 > 7.20323e-05 > 1 > 16_R_19_14_18_17 > 16_R_19_14_18_17 > ZINC00941634-878 $$$$ ZINC00941635 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5124 7.4256 -1.6556 C 0 0 0 0 0 0 -4.7544 7.4803 -2.5406 C 0 0 0 0 0 0 -5.0143 6.4263 -3.4566 C 0 0 0 0 0 0 -6.1703 6.4807 -4.2720 C 0 0 0 0 0 0 -7.0506 7.5737 -4.1911 C 0 0 0 0 0 0 -6.7922 8.6168 -3.2861 C 0 0 0 0 0 0 -5.6547 8.5744 -2.4594 C 0 0 0 0 0 0 -5.4069 9.8797 -1.3529 Cl 0 0 0 0 0 0 -4.1175 5.3210 -3.4842 N 0 0 0 0 0 0 -3.8853 4.4148 -4.4507 C 0 0 0 0 0 0 -4.4604 4.3929 -5.5362 O 0 0 0 0 0 0 -2.8148 3.3609 -4.1503 C 0 0 0 0 0 0 -2.1945 3.6308 -2.8936 O 0 0 0 0 0 0 -1.2129 2.8302 -2.4645 C 0 0 0 0 0 0 -0.7901 1.8469 -3.0709 O 0 0 0 0 0 0 -0.6910 3.2994 -1.0962 C 0 0 2 0 0 0 -1.5373 3.3254 -0.4081 H 0 0 0 0 0 0 -0.1262 4.7387 -1.1794 C 0 0 0 0 0 0 0.2814 2.3209 -0.5727 N 0 0 0 0 0 0 1.5962 2.2201 -0.9080 C 0 0 0 0 0 0 2.2666 2.9553 -1.6318 O 0 0 0 0 0 0 2.1148 1.0111 -0.2220 C 0 0 0 0 0 0 3.4060 0.4580 -0.2062 C 0 0 0 0 0 0 3.5868 -0.7247 0.5517 C 0 0 0 0 0 0 2.5009 -1.3114 1.2559 C 0 0 0 0 0 0 1.2110 -0.7278 1.2170 C 0 0 0 0 0 0 1.0679 0.4448 0.4570 C 0 0 0 0 0 0 -0.1246 1.2897 0.2088 C 0 0 0 0 0 0 -1.2540 1.0707 0.6468 O 0 0 0 0 0 0 -2.6330 7.1643 -2.2443 H 0 0 0 0 0 0 -3.2866 8.3758 -1.1749 H 0 0 0 0 0 0 -3.6427 6.6793 -0.8719 H 0 0 0 0 0 0 -6.4098 5.6869 -4.9643 H 0 0 0 0 0 0 -7.9283 7.6066 -4.8199 H 0 0 0 0 0 0 -7.4722 9.4536 -3.2200 H 0 0 0 0 0 0 -3.5046 5.2212 -2.6897 H 0 0 0 0 0 0 -2.0756 3.3725 -4.9535 H 0 0 0 0 0 0 -3.2837 2.3752 -4.1426 H 0 0 0 0 0 0 0.6052 4.8536 -1.9808 H 0 0 0 0 0 0 -0.9214 5.4588 -1.3720 H 0 0 0 0 0 0 0.3512 5.0325 -0.2443 H 0 0 0 0 0 0 4.2186 0.9178 -0.7516 H 0 0 0 0 0 0 4.5626 -1.1879 0.5930 H 0 0 0 0 0 0 2.6608 -2.2153 1.8265 H 0 0 0 0 0 0 0.3716 -1.1604 1.7435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00941635 > 16_S_19_14_18_17 > -0.459836 > 7.14196e-05 > 1 > 16_S_19_14_18_17 > 16_S_19_14_18_17 > ZINC00941635-879 $$$$ ZINC00941636 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.6728 9.8105 2.6677 C 0 0 0 0 0 0 -6.7528 8.6139 2.8246 C 0 0 0 0 0 0 -5.6693 8.4405 1.9395 C 0 0 0 0 0 0 -4.8099 7.3340 2.0767 C 0 0 0 0 0 0 -5.0150 6.3885 3.1034 C 0 0 0 0 0 0 -6.1101 6.5609 3.9850 C 0 0 0 0 0 0 -6.9722 7.6666 3.8494 C 0 0 0 0 0 0 -8.2968 7.8415 4.9453 Cl 0 0 0 0 0 0 -4.1099 5.2929 3.1652 N 0 0 0 0 0 0 -3.8884 4.4052 4.1517 C 0 0 0 0 0 0 -4.4736 4.4057 5.2315 O 0 0 0 0 0 0 -2.8203 3.3402 3.8838 C 0 0 0 0 0 0 -2.1464 3.6127 2.6559 O 0 0 0 0 0 0 -1.1644 2.7974 2.2558 C 0 0 0 0 0 0 -0.7907 1.7940 2.8616 O 0 0 0 0 0 0 -0.5710 3.2793 0.9218 C 0 0 1 0 0 0 -1.3868 3.3508 0.2008 H 0 0 0 0 0 0 0.0374 4.6960 1.0641 C 0 0 0 0 0 0 0.3883 2.2798 0.4137 N 0 0 0 0 0 0 1.6856 2.1278 0.7947 C 0 0 0 0 0 0 2.3532 2.8255 1.5573 O 0 0 0 0 0 0 2.1891 0.9157 0.1031 C 0 0 0 0 0 0 3.4609 0.3195 0.1231 C 0 0 0 0 0 0 3.6306 -0.8536 -0.6522 C 0 0 0 0 0 0 2.5528 -1.3891 -1.4078 C 0 0 0 0 0 0 1.2824 -0.7630 -1.4041 C 0 0 0 0 0 0 1.1500 0.3987 -0.6255 C 0 0 0 0 0 0 -0.0221 1.2784 -0.4035 C 0 0 0 0 0 0 -1.1410 1.1066 -0.8874 O 0 0 0 0 0 0 -7.6667 10.4139 3.5760 H 0 0 0 0 0 0 -7.3675 10.4467 1.8370 H 0 0 0 0 0 0 -8.6954 9.4799 2.4831 H 0 0 0 0 0 0 -5.4915 9.1559 1.1497 H 0 0 0 0 0 0 -3.9867 7.2244 1.3855 H 0 0 0 0 0 0 -6.3191 5.8546 4.7737 H 0 0 0 0 0 0 -3.4962 5.1680 2.3743 H 0 0 0 0 0 0 -3.3018 2.3612 3.8484 H 0 0 0 0 0 0 -2.1132 3.3341 4.7155 H 0 0 0 0 0 0 0.7409 4.7657 1.8950 H 0 0 0 0 0 0 0.5594 4.9972 0.1556 H 0 0 0 0 0 0 -0.7406 5.4378 1.2469 H 0 0 0 0 0 0 4.2673 0.7407 0.7074 H 0 0 0 0 0 0 4.5912 -1.3488 -0.6673 H 0 0 0 0 0 0 2.7038 -2.2867 -1.9908 H 0 0 0 0 0 0 0.4493 -1.1565 -1.9698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00941636 > 16_R_19_14_18_17 > 0.806655 > 9.13898e-05 > 1 > 16_R_19_14_18_17 > 16_R_19_14_18_17 > ZINC00941636-880 $$$$ ZINC00941637 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.5950 -11.4363 -3.8934 C 0 0 0 0 0 0 -6.2471 -9.9920 -3.5842 C 0 0 0 0 0 0 -4.9074 -9.6299 -3.3364 C 0 0 0 0 0 0 -4.5742 -8.2927 -3.0490 C 0 0 0 0 0 0 -5.5722 -7.2963 -3.0121 C 0 0 0 0 0 0 -6.9184 -7.6652 -3.2523 C 0 0 0 0 0 0 -7.2547 -9.0027 -3.5391 C 0 0 0 0 0 0 -8.9086 -9.4124 -3.8265 Cl 0 0 0 0 0 0 -5.1551 -5.9726 -2.7009 N 0 0 0 0 0 0 -5.8008 -4.8019 -2.8522 C 0 0 0 0 0 0 -6.9279 -4.6866 -3.3263 O 0 0 0 0 0 0 -5.0472 -3.5437 -2.4090 C 0 0 0 0 0 0 -3.7582 -3.8896 -1.9041 O 0 0 0 0 0 0 -2.9537 -2.9216 -1.4512 C 0 0 0 0 0 0 -3.2282 -1.7224 -1.4453 O 0 0 0 0 0 0 -1.6268 -3.5126 -0.9472 C 0 0 2 0 0 0 -1.1857 -4.0857 -1.7641 H 0 0 0 0 0 0 -1.8665 -4.4972 0.2235 C 0 0 0 0 0 0 -0.6920 -2.4217 -0.6104 N 0 0 0 0 0 0 -0.6672 -1.6959 0.5403 C 0 0 0 0 0 0 -1.3392 -1.8429 1.5605 O 0 0 0 0 0 0 0.3575 -0.6399 0.3508 C 0 0 0 0 0 0 0.8018 0.3639 1.2273 C 0 0 0 0 0 0 1.8066 1.2373 0.7442 C 0 0 0 0 0 0 2.3285 1.0909 -0.5694 C 0 0 0 0 0 0 1.8564 0.0682 -1.4279 C 0 0 0 0 0 0 0.8609 -0.7804 -0.9160 C 0 0 0 0 0 0 0.1607 -1.9274 -1.5418 C 0 0 0 0 0 0 0.3449 -2.3314 -2.6900 O 0 0 0 0 0 0 -7.0668 -11.5102 -4.8737 H 0 0 0 0 0 0 -5.7094 -12.0720 -3.8956 H 0 0 0 0 0 0 -7.2897 -11.8260 -3.1488 H 0 0 0 0 0 0 -4.1272 -10.3768 -3.3655 H 0 0 0 0 0 0 -3.5399 -8.0413 -2.8635 H 0 0 0 0 0 0 -7.7188 -6.9422 -3.2161 H 0 0 0 0 0 0 -4.2167 -5.8650 -2.3464 H 0 0 0 0 0 0 -5.6354 -3.0346 -1.6432 H 0 0 0 0 0 0 -4.9559 -2.8693 -3.2625 H 0 0 0 0 0 0 -2.3949 -5.3878 -0.1179 H 0 0 0 0 0 0 -0.9252 -4.8318 0.6601 H 0 0 0 0 0 0 -2.4695 -4.0587 1.0200 H 0 0 0 0 0 0 0.3895 0.4608 2.2222 H 0 0 0 0 0 0 2.1794 2.0263 1.3820 H 0 0 0 0 0 0 3.0935 1.7700 -0.9185 H 0 0 0 0 0 0 2.2385 -0.0577 -2.4314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00941637 > 16_S_19_14_18_17 > 0.798875 > 8.41061e-05 > 1 > 16_S_19_14_18_17 > 16_S_19_14_18_17 > ZINC00941637-881 $$$$ ZINC00941649 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4678 4.7024 -1.5770 C 0 0 0 0 0 0 -0.9013 3.2701 -1.1765 C 0 0 1 0 0 0 -1.5629 3.3634 -0.3139 H 0 0 0 0 0 0 -1.6975 2.5940 -2.3060 C 0 0 0 0 0 0 -1.3947 1.5211 -2.8269 O 0 0 0 0 0 0 -2.7642 3.3284 -2.6312 O 0 0 0 0 0 0 -3.6449 2.8774 -3.6585 C 0 0 0 0 0 0 -4.6935 3.9536 -3.9579 C 0 0 0 0 0 0 -5.6616 3.6718 -4.6594 O 0 0 0 0 0 0 -4.4668 5.1647 -3.4231 N 0 0 0 0 0 0 -5.2042 6.3754 -3.4948 C 0 0 0 0 0 0 -6.4150 6.5335 -4.2118 C 0 0 0 0 0 0 -7.0720 7.7774 -4.2222 C 0 0 0 0 0 0 -6.5269 8.8665 -3.5202 C 0 0 0 0 0 0 -5.3234 8.7160 -2.8059 C 0 0 0 0 0 0 -4.6519 7.4681 -2.7877 C 0 0 0 0 0 0 -3.4686 7.2405 -2.1119 O 0 0 0 0 0 0 -2.8805 8.3213 -1.4022 C 0 0 0 0 0 0 -8.5468 7.9706 -5.0950 Cl 0 0 0 0 0 0 0.2321 2.4107 -0.7848 N 0 0 0 0 0 0 1.4240 2.2951 -1.4305 C 0 0 0 0 0 0 1.8398 2.9259 -2.4019 O 0 0 0 0 0 0 2.1788 1.2245 -0.7341 C 0 0 0 0 0 0 3.4664 0.7165 -0.9732 C 0 0 0 0 0 0 3.9114 -0.3260 -0.1241 C 0 0 0 0 0 0 3.0799 -0.8234 0.9154 C 0 0 0 0 0 0 1.7857 -0.2889 1.1277 C 0 0 0 0 0 0 1.3771 0.7443 0.2683 C 0 0 0 0 0 0 0.1064 1.5062 0.2177 C 0 0 0 0 0 0 -0.8569 1.3294 0.9634 O 0 0 0 0 0 0 0.1977 5.1385 -0.8318 H 0 0 0 0 0 0 0.0419 4.7299 -2.5411 H 0 0 0 0 0 0 -1.3320 5.3627 -1.6570 H 0 0 0 0 0 0 -3.0958 2.6648 -4.5777 H 0 0 0 0 0 0 -4.1485 1.9597 -3.3497 H 0 0 0 0 0 0 -3.6278 5.2220 -2.8622 H 0 0 0 0 0 0 -6.8629 5.7207 -4.7618 H 0 0 0 0 0 0 -7.0355 9.8194 -3.5315 H 0 0 0 0 0 0 -4.9381 9.5756 -2.2803 H 0 0 0 0 0 0 -2.6272 9.1463 -2.0694 H 0 0 0 0 0 0 -3.5379 8.6838 -0.6107 H 0 0 0 0 0 0 -1.9567 7.9829 -0.9328 H 0 0 0 0 0 0 4.0824 1.1064 -1.7717 H 0 0 0 0 0 0 4.8949 -0.7500 -0.2702 H 0 0 0 0 0 0 3.4386 -1.6211 1.5504 H 0 0 0 0 0 0 1.1368 -0.6556 1.9109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC00941649 > 2_S_20_4_1_3 > -7.55893 > 0.00011019 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC00941649-882 $$$$ ZINC00941650 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.5833 -4.7340 1.4983 C 0 0 0 0 0 0 -1.9569 -3.2817 1.8875 C 0 0 2 0 0 0 -1.9551 -3.2301 2.9774 H 0 0 0 0 0 0 -3.3728 -2.9235 1.4043 C 0 0 0 0 0 0 -3.6395 -1.9715 0.6716 O 0 0 0 0 0 0 -4.2677 -3.7820 1.8995 O 0 0 0 0 0 0 -5.6484 -3.6264 1.5773 C 0 0 0 0 0 0 -6.4501 -4.8109 2.1264 C 0 0 0 0 0 0 -7.6772 -4.7550 2.1341 O 0 0 0 0 0 0 -5.7322 -5.8583 2.5644 N 0 0 0 0 0 0 -6.1300 -7.1030 3.1185 C 0 0 0 0 0 0 -7.4756 -7.4954 3.3204 C 0 0 0 0 0 0 -7.7680 -8.7535 3.8777 C 0 0 0 0 0 0 -6.7237 -9.6241 4.2351 C 0 0 0 0 0 0 -5.3842 -9.2402 4.0367 C 0 0 0 0 0 0 -5.0766 -7.9754 3.4761 C 0 0 0 0 0 0 -3.7899 -7.5261 3.2498 O 0 0 0 0 0 0 -2.7088 -8.3840 3.5860 C 0 0 0 0 0 0 -9.4064 -9.2321 4.1240 Cl 0 0 0 0 0 0 -0.9938 -2.2826 1.3869 N 0 0 0 0 0 0 -0.4545 -2.2292 0.1391 C 0 0 0 0 0 0 -0.5789 -3.0264 -0.7901 O 0 0 0 0 0 0 0.3496 -0.9839 0.0801 C 0 0 0 0 0 0 1.1297 -0.4535 -0.9608 C 0 0 0 0 0 0 1.7844 0.7766 -0.7075 C 0 0 0 0 0 0 1.6459 1.4304 0.5466 C 0 0 0 0 0 0 0.8498 0.8679 1.5740 C 0 0 0 0 0 0 0.2161 -0.3529 1.2892 C 0 0 0 0 0 0 -0.6734 -1.1924 2.1271 C 0 0 0 0 0 0 -1.0282 -0.9237 3.2747 O 0 0 0 0 0 0 -2.1885 -5.4532 2.0512 H 0 0 0 0 0 0 -1.7419 -4.9357 0.4380 H 0 0 0 0 0 0 -0.5405 -4.9511 1.7300 H 0 0 0 0 0 0 -6.0351 -2.7000 2.0055 H 0 0 0 0 0 0 -5.7942 -3.5819 0.4963 H 0 0 0 0 0 0 -4.7313 -5.7348 2.4964 H 0 0 0 0 0 0 -8.3026 -6.8542 3.0583 H 0 0 0 0 0 0 -6.9538 -10.5890 4.6627 H 0 0 0 0 0 0 -4.6121 -9.9366 4.3241 H 0 0 0 0 0 0 -2.6953 -8.6096 4.6532 H 0 0 0 0 0 0 -2.7468 -9.3152 3.0190 H 0 0 0 0 0 0 -1.7683 -7.8894 3.3428 H 0 0 0 0 0 0 1.2196 -0.9648 -1.9092 H 0 0 0 0 0 0 2.3949 1.2247 -1.4787 H 0 0 0 0 0 0 2.1526 2.3697 0.7178 H 0 0 0 0 0 0 0.7294 1.3511 2.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC00941650 > 2_R_20_4_1_3 > -7.55893 > 0.00011049 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC00941650-883 $$$$ ZINC00943151 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.8515 0.0228 -0.6688 C 0 0 0 0 0 0 -6.7926 -0.8403 0.4419 C 0 0 0 0 0 0 -5.5859 -0.9935 1.1507 C 0 0 0 0 0 0 -4.4450 -0.2791 0.7406 C 0 0 0 0 0 0 -4.4791 0.6014 -0.3815 C 0 0 0 0 0 0 -5.7034 0.7337 -1.0713 C 0 0 0 0 0 0 -3.2832 1.2493 -0.6835 N 0 0 0 0 0 0 -2.3414 0.8744 0.1886 C 0 0 0 0 0 0 -2.8287 -0.2853 1.4395 S 0 0 0 0 0 0 -1.0605 1.4442 0.0167 N 0 0 0 0 0 0 0.0464 1.2475 0.7490 C 0 0 0 0 0 0 0.1137 0.5169 1.7340 O 0 0 0 0 0 0 1.2957 2.0122 0.3067 C 0 0 0 0 0 0 2.4615 1.0648 -0.0313 C 0 0 0 0 0 0 3.7605 1.8166 -0.3755 C 0 0 0 0 0 0 4.8753 0.8634 -0.8116 C 0 0 0 0 0 0 4.6943 0.1449 -1.7911 O 0 0 0 0 0 0 5.9994 0.8900 -0.0795 N 0 0 0 0 0 0 7.1757 0.1265 -0.2466 C 0 0 0 0 0 0 8.1646 0.3557 0.6239 N 0 0 0 0 0 0 9.2449 -0.4727 0.3271 C 0 0 0 0 0 0 10.4749 -0.5283 1.0172 C 0 0 0 0 0 0 11.4981 -1.4120 0.6204 C 0 0 0 0 0 0 11.3053 -2.2628 -0.4847 C 0 0 0 0 0 0 10.0893 -2.2306 -1.1935 C 0 0 0 0 0 0 9.0738 -1.3445 -0.7892 C 0 0 0 0 0 0 7.4762 -1.1032 -1.4895 S 0 0 0 0 0 0 -7.7781 0.1401 -1.2135 H 0 0 0 0 0 0 -7.6752 -1.3859 0.7494 H 0 0 0 0 0 0 -5.5271 -1.6531 2.0043 H 0 0 0 0 0 0 -5.7478 1.3948 -1.9225 H 0 0 0 0 0 0 -0.9811 2.0688 -0.7680 H 0 0 0 0 0 0 1.0709 2.6498 -0.5490 H 0 0 0 0 0 0 1.5814 2.6752 1.1241 H 0 0 0 0 0 0 2.6478 0.3933 0.8093 H 0 0 0 0 0 0 2.1724 0.4245 -0.8672 H 0 0 0 0 0 0 3.5811 2.5101 -1.1977 H 0 0 0 0 0 0 4.0824 2.4175 0.4758 H 0 0 0 0 0 0 6.0185 1.5247 0.7008 H 0 0 0 0 0 0 10.6220 0.1235 1.8641 H 0 0 0 0 0 0 12.4317 -1.4370 1.1651 H 0 0 0 0 0 0 12.0920 -2.9412 -0.7878 H 0 0 0 0 0 0 9.9283 -2.8786 -2.0429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC00943151 > -22.8756 > 9.86432e-05 > 1 > ZINC00943151-884 $$$$ ZINC00944572 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6582 1.2543 0.7947 C 0 0 0 0 0 0 1.2102 1.6622 0.6190 C 0 0 0 0 0 0 0.2785 0.7517 0.0820 C 0 0 0 0 0 0 -1.0678 1.1301 -0.0814 C 0 0 0 0 0 0 -1.4986 2.4227 0.2932 C 0 0 0 0 0 0 -0.5597 3.3329 0.8239 C 0 0 0 0 0 0 0.7871 2.9549 0.9873 C 0 0 0 0 0 0 -2.7765 2.8230 0.1344 N 0 0 0 0 0 0 -4.0011 2.1810 0.2138 C 0 0 0 0 0 0 -4.2038 0.9303 0.4342 N 0 0 0 0 0 0 -5.5648 0.6627 0.4541 C 0 0 0 0 0 0 -6.0637 -0.4445 0.6462 O 0 0 0 0 0 0 -6.4688 1.8847 0.1978 C 0 0 1 0 0 0 -7.0461 2.0437 1.1099 H 0 0 0 0 0 0 -5.3714 3.2872 -0.0289 S 0 0 0 0 0 0 -7.3943 1.6711 -1.0217 C 0 0 0 0 0 0 -8.6325 2.5657 -0.9889 C 0 0 0 0 0 0 -9.2822 2.6595 0.0492 O 0 0 0 0 0 0 -8.9446 3.1852 -2.1413 N 0 0 0 0 0 0 -10.0136 4.0807 -2.4189 C 0 0 0 0 0 0 -10.3560 4.2782 -3.7744 C 0 0 0 0 0 0 -11.3920 5.1645 -4.1284 C 0 0 0 0 0 0 -12.0897 5.8684 -3.1302 C 0 0 0 0 0 0 -11.7486 5.6886 -1.7777 C 0 0 0 0 0 0 -10.7132 4.8029 -1.4206 C 0 0 0 0 0 0 -13.4864 7.0663 -3.6109 Br 0 0 0 0 0 0 3.2246 1.4782 -0.1095 H 0 0 0 0 0 0 3.1156 1.7874 1.6287 H 0 0 0 0 0 0 2.7392 0.1855 0.9954 H 0 0 0 0 0 0 0.5887 -0.2420 -0.2068 H 0 0 0 0 0 0 -1.7655 0.4170 -0.4966 H 0 0 0 0 0 0 -0.8597 4.3274 1.1199 H 0 0 0 0 0 0 1.4931 3.6615 1.3990 H 0 0 0 0 0 0 -2.8250 3.8273 0.0730 H 0 0 0 0 0 0 -6.8341 1.8122 -1.9464 H 0 0 0 0 0 0 -7.7618 0.6442 -1.0425 H 0 0 0 0 0 0 -8.3620 2.9493 -2.9282 H 0 0 0 0 0 0 -9.8343 3.7474 -4.5572 H 0 0 0 0 0 0 -11.6547 5.3073 -5.1661 H 0 0 0 0 0 0 -12.2810 6.2334 -1.0122 H 0 0 0 0 0 0 -10.4706 4.7008 -0.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00944572 > 13_S_15_11_16_14 > -13.9528 > 7.48129e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC00944572-885 $$$$ ZINC00944573 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.5963 4.5691 -0.3106 C 0 0 0 0 0 0 -4.4084 4.8932 0.3964 O 0 0 0 0 0 0 -3.3871 3.9691 0.4109 C 0 0 0 0 0 0 -2.2117 4.3283 1.0978 C 0 0 0 0 0 0 -1.1163 3.4470 1.1652 C 0 0 0 0 0 0 -1.1782 2.1833 0.5389 C 0 0 0 0 0 0 -2.3548 1.8155 -0.1458 C 0 0 0 0 0 0 -3.4499 2.6989 -0.2129 C 0 0 0 0 0 0 -0.1545 1.3079 0.5976 N 0 0 0 0 0 0 1.2235 1.4457 0.6037 C 0 0 0 0 0 0 1.8883 2.5458 0.6052 N 0 0 0 0 0 0 3.2485 2.2791 0.6036 C 0 0 0 0 0 0 4.1325 3.1337 0.6338 O 0 0 0 0 0 0 3.6247 0.7808 0.5929 C 0 0 2 0 0 0 4.1296 0.5529 -0.3476 H 0 0 0 0 0 0 2.0698 -0.1160 0.6100 S 0 0 0 0 0 0 4.5013 0.4094 1.8086 C 0 0 0 0 0 0 5.9897 0.5623 1.5014 C 0 0 0 0 0 0 6.5293 -0.2526 0.7577 O 0 0 0 0 0 0 6.6132 1.6094 2.0690 N 0 0 0 0 0 0 7.9740 2.0006 1.9570 C 0 0 0 0 0 0 8.2832 3.3554 2.2055 C 0 0 0 0 0 0 9.6149 3.8083 2.1317 C 0 0 0 0 0 0 10.6496 2.9083 1.8178 C 0 0 0 0 0 0 10.3530 1.5537 1.5811 C 0 0 0 0 0 0 9.0223 1.0978 1.6539 C 0 0 0 0 0 0 12.4473 3.5216 1.7211 Br 0 0 0 0 0 0 -5.3962 4.3988 -1.3694 H 0 0 0 0 0 0 -6.0845 3.6901 0.1122 H 0 0 0 0 0 0 -6.2963 5.4014 -0.2378 H 0 0 0 0 0 0 -2.1495 5.2935 1.5782 H 0 0 0 0 0 0 -0.2300 3.7530 1.7020 H 0 0 0 0 0 0 -2.4309 0.8560 -0.6359 H 0 0 0 0 0 0 -4.3280 2.3781 -0.7513 H 0 0 0 0 0 0 -0.4868 0.3629 0.4870 H 0 0 0 0 0 0 4.2232 0.9845 2.6931 H 0 0 0 0 0 0 4.3412 -0.6369 2.0705 H 0 0 0 0 0 0 6.0156 2.2524 2.5645 H 0 0 0 0 0 0 7.5024 4.0628 2.4445 H 0 0 0 0 0 0 9.8463 4.8472 2.3147 H 0 0 0 0 0 0 11.1486 0.8627 1.3452 H 0 0 0 0 0 0 8.8290 0.0497 1.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00944573 > 14_R_16_12_17_15 > -15.9807 > 0.000137277 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC00944573-886 $$$$ ZINC00944574 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4339 1.9884 1.4460 C 0 0 0 0 0 0 2.4814 1.1363 0.8275 O 0 0 0 0 0 0 1.1874 1.5909 0.7001 C 0 0 0 0 0 0 0.2576 0.7124 0.1119 C 0 0 0 0 0 0 -1.0870 1.0918 -0.0590 C 0 0 0 0 0 0 -1.5275 2.3654 0.3618 C 0 0 0 0 0 0 -0.5999 3.2519 0.9466 C 0 0 0 0 0 0 0.7452 2.8703 1.1176 C 0 0 0 0 0 0 -2.8037 2.7680 0.1977 N 0 0 0 0 0 0 -4.0261 2.1195 0.2530 C 0 0 0 0 0 0 -4.2240 0.8641 0.4490 N 0 0 0 0 0 0 -5.5838 0.5893 0.4506 C 0 0 0 0 0 0 -6.0787 -0.5237 0.6176 O 0 0 0 0 0 0 -6.4917 1.8112 0.2081 C 0 0 1 0 0 0 -7.0780 1.9507 1.1176 H 0 0 0 0 0 0 -5.3994 3.2230 0.0166 S 0 0 0 0 0 0 -7.4052 1.6141 -1.0233 C 0 0 0 0 0 0 -8.6427 2.5101 -0.9942 C 0 0 0 0 0 0 -9.2880 2.6161 0.0456 O 0 0 0 0 0 0 -8.9595 3.1173 -2.1519 N 0 0 0 0 0 0 -10.0288 4.0109 -2.4343 C 0 0 0 0 0 0 -10.3786 4.1927 -3.7901 C 0 0 0 0 0 0 -11.4152 5.0762 -4.1488 C 0 0 0 0 0 0 -12.1064 5.7930 -3.1552 C 0 0 0 0 0 0 -11.7579 5.6288 -1.8026 C 0 0 0 0 0 0 -10.7217 4.7460 -1.4408 C 0 0 0 0 0 0 -13.5039 6.9874 -3.6423 Br 0 0 0 0 0 0 3.5689 2.9116 0.8809 H 0 0 0 0 0 0 3.1477 2.2290 2.4707 H 0 0 0 0 0 0 4.3982 1.4817 1.4840 H 0 0 0 0 0 0 0.5800 -0.2665 -0.2108 H 0 0 0 0 0 0 -1.7745 0.3940 -0.5149 H 0 0 0 0 0 0 -0.9079 4.2320 1.2801 H 0 0 0 0 0 0 1.4192 3.5783 1.5740 H 0 0 0 0 0 0 -2.8573 3.7734 0.1563 H 0 0 0 0 0 0 -6.8348 1.7662 -1.9401 H 0 0 0 0 0 0 -7.7735 0.5880 -1.0604 H 0 0 0 0 0 0 -8.3814 2.8714 -2.9391 H 0 0 0 0 0 0 -9.8620 3.6518 -4.5694 H 0 0 0 0 0 0 -11.6836 5.2070 -5.1867 H 0 0 0 0 0 0 -12.2853 6.1836 -1.0407 H 0 0 0 0 0 0 -10.4735 4.6559 -0.3938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00944574 > 14_S_16_12_17_15 > -13.6958 > 5.69684e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC00944574-887 $$$$ ZINC00945823 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1929 -0.5844 0.7704 C 0 0 0 0 0 0 -4.4763 0.7905 0.5616 O 0 0 0 0 0 0 -3.4335 1.6482 0.2767 C 0 0 0 0 0 0 -2.0886 1.2308 0.1420 C 0 0 0 0 0 0 -1.0570 2.1505 -0.1436 C 0 0 0 0 0 0 -1.3747 3.5252 -0.3153 C 0 0 0 0 0 0 -2.7242 3.9371 -0.1839 C 0 0 0 0 0 0 -3.7536 3.0120 0.1140 C 0 0 0 0 0 0 -5.0818 3.3606 0.2523 O 0 0 0 0 0 0 -5.4461 4.7270 0.1282 C 0 0 0 0 0 0 -0.3695 4.4117 -0.6457 O 0 0 0 0 0 0 -0.5818 5.7995 -0.4331 C 0 0 0 0 0 0 0.3121 1.6010 -0.2466 C 0 0 0 0 0 0 1.3759 2.3044 -0.0857 N 0 0 0 0 0 0 2.5708 1.6783 -0.2178 N 0 0 0 0 0 0 3.7577 2.2619 0.0147 C 0 0 0 0 0 0 3.8813 3.3948 0.4790 O 0 0 0 0 0 0 4.9447 1.4190 -0.2461 C 0 0 0 0 0 0 6.1586 1.5615 0.3582 C 0 0 0 0 0 0 6.9410 0.5185 -0.2238 C 0 0 0 0 0 0 6.2497 -0.1873 -1.1210 N 0 0 0 0 0 0 5.0248 0.3756 -1.1367 N 0 0 0 0 0 0 4.3075 0.0802 -1.7828 H 0 0 0 0 0 0 8.3319 0.1692 0.0410 C 0 0 0 0 0 0 9.0917 -0.8243 -0.5222 C 0 0 0 0 0 0 10.4236 -0.8675 -0.0122 C 0 0 0 0 0 0 10.6611 0.0954 0.9345 C 0 0 0 0 0 0 9.2477 1.0777 1.2183 S 0 0 0 0 0 0 -3.5153 -0.7290 1.6130 H 0 0 0 0 0 0 -5.1197 -1.1100 1.0003 H 0 0 0 0 0 0 -3.7672 -1.0440 -0.1224 H 0 0 0 0 0 0 -1.8270 0.1922 0.2677 H 0 0 0 0 0 0 -2.9734 4.9739 -0.3294 H 0 0 0 0 0 0 -4.9446 5.3437 0.8753 H 0 0 0 0 0 0 -5.2240 5.1099 -0.8687 H 0 0 0 0 0 0 -6.5198 4.8271 0.2867 H 0 0 0 0 0 0 -1.2721 6.2132 -1.1689 H 0 0 0 0 0 0 -0.9566 6.0010 0.5715 H 0 0 0 0 0 0 0.3668 6.3254 -0.5414 H 0 0 0 0 0 0 0.4010 0.5331 -0.4517 H 0 0 0 0 0 0 2.5392 0.7086 -0.4817 H 0 0 0 0 0 0 6.4365 2.2951 1.1005 H 0 0 0 0 0 0 8.7299 -1.5088 -1.2756 H 0 0 0 0 0 0 11.1473 -1.5932 -0.3550 H 0 0 0 0 0 0 11.5722 0.2914 1.4811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00945823 > 42.256 > 0.000113916 > 1 > ZINC00945823-888 $$$$ ZINC00945823 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.2701 -0.5989 -0.1069 C 0 0 0 0 0 0 -4.5298 0.7955 -0.0546 O 0 0 0 0 0 0 -3.4626 1.6671 0.0212 C 0 0 0 0 0 0 -2.1114 1.2516 0.0661 C 0 0 0 0 0 0 -1.0538 2.1837 0.1380 C 0 0 0 0 0 0 -1.3510 3.5739 0.1781 C 0 0 0 0 0 0 -2.7073 3.9841 0.1361 C 0 0 0 0 0 0 -3.7629 3.0443 0.0550 C 0 0 0 0 0 0 -5.0981 3.3917 0.0112 O 0 0 0 0 0 0 -5.4471 4.7675 0.0241 C 0 0 0 0 0 0 -0.3148 4.4800 0.2883 O 0 0 0 0 0 0 -0.5670 5.8567 0.0514 C 0 0 0 0 0 0 0.3159 1.6234 0.1671 C 0 0 0 0 0 0 1.3786 2.3057 -0.0711 N 0 0 0 0 0 0 2.5634 1.6489 -0.0060 N 0 0 0 0 0 0 3.7650 2.1925 -0.2348 C 0 0 0 0 0 0 3.9628 3.3687 -0.5455 O 0 0 0 0 0 0 4.8905 1.2084 -0.0760 C 0 0 0 0 0 0 6.2460 1.6080 -0.2664 C 0 0 0 0 0 0 6.9706 0.4712 -0.0475 C 0 0 0 0 0 0 6.0605 -0.5144 0.2619 N 0 0 0 0 0 0 4.7825 -0.0814 0.2450 N 0 0 0 0 0 0 6.3027 -1.4674 0.4960 H 0 0 0 0 0 0 8.3995 0.2494 -0.0849 C 0 0 0 0 0 0 9.0685 -0.9190 -0.3523 C 0 0 0 0 0 0 10.4867 -0.7821 -0.2822 C 0 0 0 0 0 0 10.8811 0.4885 0.0453 C 0 0 0 0 0 0 9.5141 1.5448 0.2740 S 0 0 0 0 0 0 -3.7565 -0.9431 0.7917 H 0 0 0 0 0 0 -5.2158 -1.1370 -0.1711 H 0 0 0 0 0 0 -3.6814 -0.8626 -0.9865 H 0 0 0 0 0 0 -1.8654 0.2019 0.0375 H 0 0 0 0 0 0 -2.9419 5.0333 0.1787 H 0 0 0 0 0 0 -5.1202 5.2532 0.9444 H 0 0 0 0 0 0 -5.0278 5.2940 -0.8343 H 0 0 0 0 0 0 -6.5315 4.8623 -0.0300 H 0 0 0 0 0 0 -1.0572 6.0164 -0.9100 H 0 0 0 0 0 0 -1.1720 6.2930 0.8468 H 0 0 0 0 0 0 0.3817 6.3932 0.0294 H 0 0 0 0 0 0 0.4077 0.5596 0.3925 H 0 0 0 0 0 0 2.5567 0.6691 0.2404 H 0 0 0 0 0 0 6.6139 2.5897 -0.5274 H 0 0 0 0 0 0 8.5964 -1.8576 -0.6021 H 0 0 0 0 0 0 11.1569 -1.6086 -0.4723 H 0 0 0 0 0 0 11.8840 0.8730 0.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 42 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00945823 > 47.5993 > 0.000124775 > 1 > ZINC00945823-889 $$$$ ZINC00945833 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1217 -9.2102 0.3168 C 0 0 0 0 0 0 -0.7799 -9.6457 0.1620 O 0 0 0 0 0 0 0.2166 -8.6959 0.0649 C 0 0 0 0 0 0 -0.0244 -7.3012 0.0314 C 0 0 0 0 0 0 1.0443 -6.3877 -0.0770 C 0 0 0 0 0 0 2.3688 -6.8742 -0.1500 C 0 0 0 0 0 0 2.6331 -8.2645 -0.1160 C 0 0 0 0 0 0 1.5469 -9.1638 -0.0144 C 0 0 0 0 0 0 1.7785 -10.5140 0.0333 O 0 0 0 0 0 0 1.9861 -11.0932 -1.2435 C 0 0 0 0 0 0 3.9019 -8.8046 -0.1768 O 0 0 0 0 0 0 5.0131 -7.9212 -0.2161 C 0 0 0 0 0 0 0.7525 -4.9452 -0.1107 C 0 0 0 0 0 0 1.6804 -4.0642 -0.2308 N 0 0 0 0 0 0 1.3137 -2.7593 -0.2498 N 0 0 0 0 0 0 2.1827 -1.7372 -0.3116 C 0 0 0 0 0 0 3.4040 -1.8844 -0.2781 O 0 0 0 0 0 0 1.5838 -0.3850 -0.3493 C 0 0 0 0 0 0 2.2013 0.7588 0.0625 C 0 0 0 0 0 0 1.2171 1.7669 -0.1687 C 0 0 0 0 0 0 0.0977 1.2645 -0.6934 N 0 0 0 0 0 0 0.3307 -0.0581 -0.8091 N 0 0 0 0 0 0 -0.3346 -0.6815 -1.2422 H 0 0 0 0 0 0 1.3046 3.1996 0.0888 C 0 0 0 0 0 0 0.3665 4.1739 -0.1397 C 0 0 0 0 0 0 0.8081 5.4763 0.2408 C 0 0 0 0 0 0 2.0791 5.4767 0.7551 C 0 0 0 0 0 0 2.7605 3.8711 0.7816 S 0 0 0 0 0 0 -2.7712 -10.0800 0.4159 H 0 0 0 0 0 0 -2.2439 -8.6043 1.2156 H 0 0 0 0 0 0 -2.4599 -8.6446 -0.5523 H 0 0 0 0 0 0 -1.0302 -6.9152 0.0862 H 0 0 0 0 0 0 3.1771 -6.1631 -0.2301 H 0 0 0 0 0 0 2.1242 -12.1689 -1.1371 H 0 0 0 0 0 0 1.1258 -10.9281 -1.8938 H 0 0 0 0 0 0 2.8743 -10.6884 -1.7299 H 0 0 0 0 0 0 5.9342 -8.5037 -0.2310 H 0 0 0 0 0 0 5.0003 -7.3034 -1.1149 H 0 0 0 0 0 0 5.0447 -7.2789 0.6651 H 0 0 0 0 0 0 -0.2909 -4.6359 -0.0291 H 0 0 0 0 0 0 0.3291 -2.5694 -0.1695 H 0 0 0 0 0 0 3.1981 0.8539 0.4674 H 0 0 0 0 0 0 -0.6091 3.9865 -0.5640 H 0 0 0 0 0 0 0.1853 6.3516 0.1240 H 0 0 0 0 0 0 2.6577 6.3139 1.1182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00945833 > 38.8126 > 0.000101303 > 1 > ZINC00945833-890 $$$$ ZINC00945833 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1345 -9.2134 0.0990 C 0 0 0 0 0 0 -0.7904 -9.6532 -0.0199 O 0 0 0 0 0 0 0.2147 -8.7076 -0.0378 C 0 0 0 0 0 0 -0.0164 -7.3111 -0.0128 C 0 0 0 0 0 0 1.0608 -6.4017 -0.0411 C 0 0 0 0 0 0 2.3840 -6.8941 -0.0929 C 0 0 0 0 0 0 2.6387 -8.2863 -0.1167 C 0 0 0 0 0 0 1.5443 -9.1812 -0.0942 C 0 0 0 0 0 0 1.7668 -10.5337 -0.1043 O 0 0 0 0 0 0 2.0033 -11.0524 -1.4019 C 0 0 0 0 0 0 3.9055 -8.8328 -0.1617 O 0 0 0 0 0 0 5.0221 -7.9559 -0.1320 C 0 0 0 0 0 0 0.7784 -4.9574 -0.0155 C 0 0 0 0 0 0 1.7136 -4.0772 -0.0551 N 0 0 0 0 0 0 1.3401 -2.7741 -0.0251 N 0 0 0 0 0 0 2.1773 -1.7304 -0.0610 C 0 0 0 0 0 0 3.4051 -1.8149 -0.1274 O 0 0 0 0 0 0 1.4663 -0.4068 -0.0114 C 0 0 0 0 0 0 2.1952 0.8185 -0.0284 C 0 0 0 0 0 0 1.2338 1.7873 0.0238 C 0 0 0 0 0 0 0.0250 1.1306 0.0789 N 0 0 0 0 0 0 0.1489 -0.2130 0.0543 N 0 0 0 0 0 0 -0.8743 1.5874 0.1466 H 0 0 0 0 0 0 1.3567 3.2284 0.0455 C 0 0 0 0 0 0 0.4489 4.1625 -0.3878 C 0 0 0 0 0 0 0.8900 5.5052 -0.1945 C 0 0 0 0 0 0 2.1266 5.5779 0.3909 C 0 0 0 0 0 0 2.7755 3.9937 0.7167 S 0 0 0 0 0 0 -2.7937 -10.0808 0.1310 H 0 0 0 0 0 0 -2.2899 -8.6481 1.0189 H 0 0 0 0 0 0 -2.4321 -8.6054 -0.7563 H 0 0 0 0 0 0 -1.0207 -6.9189 0.0262 H 0 0 0 0 0 0 3.1979 -6.1851 -0.1123 H 0 0 0 0 0 0 2.1355 -12.1326 -1.3437 H 0 0 0 0 0 0 1.1596 -10.8527 -2.0641 H 0 0 0 0 0 0 2.9043 -10.6285 -1.8466 H 0 0 0 0 0 0 5.9401 -8.5432 -0.1481 H 0 0 0 0 0 0 5.0369 -7.2989 -1.0027 H 0 0 0 0 0 0 5.0331 -7.3533 0.7773 H 0 0 0 0 0 0 -0.2659 -4.6441 0.0385 H 0 0 0 0 0 0 0.3548 -2.5552 0.0297 H 0 0 0 0 0 0 3.2666 0.9490 -0.0746 H 0 0 0 0 0 0 -0.5044 3.9337 -0.8406 H 0 0 0 0 0 0 0.2932 6.3573 -0.4881 H 0 0 0 0 0 0 2.6986 6.4574 0.6513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 42 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00945833 > 43.6827 > 6.76032e-05 > 1 > ZINC00945833-891 $$$$ ZINC00946271 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7080 0.6351 0.0417 C 0 0 0 0 0 0 3.6221 1.5415 0.1586 O 0 0 0 0 0 0 2.3393 1.0523 0.0253 C 0 0 0 0 0 0 2.0384 -0.2942 -0.2860 C 0 0 0 0 0 0 0.7019 -0.7131 -0.4159 C 0 0 0 0 0 0 -0.3652 0.1906 -0.2271 C 0 0 0 0 0 0 -0.0717 1.5466 0.0822 C 0 0 0 0 0 0 1.2773 1.9670 0.1957 C 0 0 0 0 0 0 1.5766 3.2749 0.4804 O 0 0 0 0 0 0 1.4752 4.1334 -0.6435 C 0 0 0 0 0 0 -1.0768 2.4723 0.2220 O 0 0 0 0 0 0 -1.3233 2.8595 1.5657 C 0 0 0 0 0 0 -1.7347 -0.3450 -0.3644 C 0 0 0 0 0 0 -2.7612 0.1986 0.1853 N 0 0 0 0 0 0 -3.9703 -0.3785 -0.0165 N 0 0 0 0 0 0 -5.1191 0.0898 0.4979 C 0 0 0 0 0 0 -5.1947 1.1240 1.1608 O 0 0 0 0 0 0 -6.3353 -0.6856 0.1672 C 0 0 0 0 0 0 -7.6057 -0.1906 0.1673 C 0 0 0 0 0 0 -8.3981 -1.3137 -0.2188 C 0 0 0 0 0 0 -7.6572 -2.4049 -0.4219 N 0 0 0 0 0 0 -6.3902 -2.0150 -0.1771 N 0 0 0 0 0 0 -5.6183 -2.6648 -0.1973 H 0 0 0 0 0 0 -9.8434 -1.3885 -0.3985 C 0 0 0 0 0 0 -10.6108 -2.4660 -0.7609 C 0 0 0 0 0 0 -12.0028 -2.1616 -0.8370 C 0 0 0 0 0 0 -12.2776 -0.8536 -0.5311 C 0 0 0 0 0 0 -10.8261 0.0323 -0.1419 S 0 0 0 0 0 0 4.6507 -0.1555 0.7910 H 0 0 0 0 0 0 4.7506 0.1903 -0.9534 H 0 0 0 0 0 0 5.6425 1.1728 0.2017 H 0 0 0 0 0 0 2.8169 -1.0267 -0.4330 H 0 0 0 0 0 0 0.5030 -1.7486 -0.6515 H 0 0 0 0 0 0 0.4521 4.1923 -1.0163 H 0 0 0 0 0 0 1.7857 5.1393 -0.3619 H 0 0 0 0 0 0 2.1234 3.7973 -1.4542 H 0 0 0 0 0 0 -1.4686 1.9907 2.2096 H 0 0 0 0 0 0 -0.5089 3.4609 1.9697 H 0 0 0 0 0 0 -2.2332 3.4580 1.6079 H 0 0 0 0 0 0 -1.8545 -1.2584 -0.9489 H 0 0 0 0 0 0 -3.9877 -1.1740 -0.6312 H 0 0 0 0 0 0 -7.9137 0.8173 0.4038 H 0 0 0 0 0 0 -10.2135 -3.4488 -0.9691 H 0 0 0 0 0 0 -12.7397 -2.9036 -1.1093 H 0 0 0 0 0 0 -13.2357 -0.3547 -0.5085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00946271 > 49.626 > 6.88353e-05 > 1 > ZINC00946271-892 $$$$ ZINC00946271 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.6990 0.5202 0.2106 C 0 0 0 0 0 0 3.6395 1.4624 0.2765 O 0 0 0 0 0 0 2.3467 1.0109 0.1097 C 0 0 0 0 0 0 2.0135 -0.3313 -0.1867 C 0 0 0 0 0 0 0.6692 -0.7105 -0.3529 C 0 0 0 0 0 0 -0.3748 0.2291 -0.2171 C 0 0 0 0 0 0 -0.0481 1.5810 0.0784 C 0 0 0 0 0 0 1.3092 1.9610 0.2286 C 0 0 0 0 0 0 1.6405 3.2640 0.5013 O 0 0 0 0 0 0 1.5931 4.1073 -0.6376 C 0 0 0 0 0 0 -1.0248 2.5417 0.1746 O 0 0 0 0 0 0 -1.3135 2.9374 1.5071 C 0 0 0 0 0 0 -1.7541 -0.2704 -0.3916 C 0 0 0 0 0 0 -2.7904 0.3374 0.0633 N 0 0 0 0 0 0 -3.9985 -0.2323 -0.1673 N 0 0 0 0 0 0 -5.1708 0.2417 0.2714 C 0 0 0 0 0 0 -5.3099 1.2549 0.9594 O 0 0 0 0 0 0 -6.3400 -0.6006 -0.1572 C 0 0 0 0 0 0 -7.6727 -0.2410 0.2003 C 0 0 0 0 0 0 -8.4493 -1.2211 -0.3489 C 0 0 0 0 0 0 -7.5887 -2.0818 -0.9923 N 0 0 0 0 0 0 -6.2936 -1.7194 -0.8813 N 0 0 0 0 0 0 -7.8761 -2.8988 -1.5137 H 0 0 0 0 0 0 -9.8850 -1.3966 -0.3349 C 0 0 0 0 0 0 -10.5964 -2.5660 -0.4383 C 0 0 0 0 0 0 -12.0088 -2.3679 -0.4096 C 0 0 0 0 0 0 -12.3566 -1.0479 -0.2919 C 0 0 0 0 0 0 -10.9519 -0.0196 -0.2132 S 0 0 0 0 0 0 4.5926 -0.2542 0.9715 H 0 0 0 0 0 0 4.7586 0.0558 -0.7746 H 0 0 0 0 0 0 5.6447 1.0310 0.3911 H 0 0 0 0 0 0 2.7721 -1.0908 -0.2945 H 0 0 0 0 0 0 0.4447 -1.7435 -0.5763 H 0 0 0 0 0 0 0.5813 4.1947 -1.0348 H 0 0 0 0 0 0 1.9309 5.1067 -0.3642 H 0 0 0 0 0 0 2.2475 3.7370 -1.4280 H 0 0 0 0 0 0 -1.5360 2.0753 2.1378 H 0 0 0 0 0 0 -0.4870 3.4914 1.9523 H 0 0 0 0 0 0 -2.1903 3.5846 1.5100 H 0 0 0 0 0 0 -1.8757 -1.2171 -0.9207 H 0 0 0 0 0 0 -4.0349 -1.0786 -0.7182 H 0 0 0 0 0 0 -7.9930 0.6141 0.7775 H 0 0 0 0 0 0 -10.1589 -3.5495 -0.5243 H 0 0 0 0 0 0 -12.7088 -3.1889 -0.4749 H 0 0 0 0 0 0 -13.3450 -0.6125 -0.2456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 42 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC00946271 > 54.7575 > 8.69393e-05 > 1 > ZINC00946271-893 $$$$ ZINC00948540 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.4191 -0.5794 0.5525 C 0 0 0 0 0 0 -5.0323 0.0635 0.6976 C 0 0 1 0 0 0 -4.8530 0.2372 1.7601 H 0 0 0 0 0 0 -3.9130 -0.8785 0.2000 C 0 0 0 0 0 0 -2.5008 -0.2879 0.3936 C 0 0 0 0 0 0 -2.4272 1.1650 0.0083 C 0 0 0 0 0 0 -3.5598 1.9207 -0.1635 C 0 0 0 0 0 0 -3.1909 3.5738 -0.5815 S 0 0 0 0 0 0 -1.4807 3.2471 -0.5285 C 0 0 0 0 0 0 -1.2400 1.9380 -0.1992 C 0 0 0 0 0 0 0.1880 1.5237 -0.1032 C 0 0 0 0 0 0 0.5303 0.3678 0.1634 O 0 0 0 0 0 0 1.0808 2.5160 -0.3479 N 0 0 0 0 0 0 0.6775 3.8296 -0.6991 C 0 0 0 0 0 0 -0.5578 4.2350 -0.7931 N 0 0 0 0 0 0 2.5223 2.2672 -0.2030 C 0 0 0 0 0 0 3.1698 2.1085 -1.5739 C 0 0 0 0 0 0 3.4948 3.1104 -2.2072 O 0 0 0 0 0 0 3.3273 0.8528 -2.0144 N 0 0 0 0 0 0 3.8703 0.5392 -3.2124 N 0 0 0 0 0 0 3.9080 -0.7024 -3.5368 C 0 0 0 0 0 0 4.4747 -1.1540 -4.8123 C 0 0 0 0 0 0 4.5417 -2.4648 -5.2046 C 0 0 0 0 0 0 5.1355 -2.5042 -6.4574 N 0 0 0 0 0 0 5.3021 -3.3560 -6.9725 H 0 0 0 0 0 0 5.4589 -1.2311 -6.8927 C 0 0 0 0 0 0 5.0456 -0.3395 -5.8562 C 0 0 0 0 0 0 5.2724 1.0426 -6.0708 C 0 0 0 0 0 0 5.8791 1.5114 -7.2545 C 0 0 0 0 0 0 6.2755 0.6064 -8.2571 C 0 0 0 0 0 0 6.0645 -0.7728 -8.0760 C 0 0 0 0 0 0 -4.9626 1.4324 -0.0134 C 0 0 0 0 0 0 -6.6523 -0.7921 -0.4914 H 0 0 0 0 0 0 -6.4778 -1.5181 1.1042 H 0 0 0 0 0 0 -7.1984 0.0777 0.9399 H 0 0 0 0 0 0 -3.9743 -1.8499 0.6917 H 0 0 0 0 0 0 -4.0680 -1.0650 -0.8637 H 0 0 0 0 0 0 -1.7859 -0.8775 -0.1810 H 0 0 0 0 0 0 -2.2086 -0.3949 1.4386 H 0 0 0 0 0 0 1.5100 4.5104 -0.8877 H 0 0 0 0 0 0 2.9970 3.1072 0.3068 H 0 0 0 0 0 0 2.7441 1.3992 0.4203 H 0 0 0 0 0 0 2.9968 0.0788 -1.4558 H 0 0 0 0 0 0 3.5125 -1.4625 -2.8611 H 0 0 0 0 0 0 4.2180 -3.3643 -4.6991 H 0 0 0 0 0 0 4.9726 1.7500 -5.3105 H 0 0 0 0 0 0 6.0389 2.5722 -7.3906 H 0 0 0 0 0 0 6.7398 0.9722 -9.1624 H 0 0 0 0 0 0 6.3667 -1.4693 -8.8427 H 0 0 0 0 0 0 -5.5583 2.1673 0.5293 H 0 0 0 0 0 0 -5.4049 1.3539 -1.0072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00948540 > 2_S_32_4_1_3 > -5.46379 > 6.2667e-05 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC00948540-894 $$$$ ZINC00949888 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.9873 4.2167 -0.3037 C 0 0 0 0 0 0 -5.8704 3.3485 -0.1909 O 0 0 0 0 0 0 -6.1032 1.9950 -0.0414 C 0 0 0 0 0 0 -7.3968 1.4163 0.0022 C 0 0 0 0 0 0 -7.5533 0.0254 0.1573 C 0 0 0 0 0 0 -6.4222 -0.8032 0.2705 C 0 0 0 0 0 0 -5.1334 -0.2403 0.2286 C 0 0 0 0 0 0 -4.9722 1.1533 0.0732 C 0 0 0 0 0 0 -3.7528 1.7165 0.0302 N 0 0 0 0 0 0 -2.4394 1.1063 0.1321 C 0 0 0 0 0 0 -1.3118 2.1376 0.0396 C 0 0 0 0 0 0 -1.5987 3.3278 -0.0914 O 0 0 0 0 0 0 -0.0691 1.6369 0.1013 N 0 0 0 0 0 0 1.1746 2.3113 0.0597 C 0 0 0 0 0 0 1.3252 3.6375 0.0474 N 0 0 0 0 0 0 2.6677 4.0191 0.0183 C 0 0 0 0 0 0 3.5435 2.9600 0.0053 C 0 0 0 0 0 0 2.6962 1.4335 0.0379 S 0 0 0 0 0 0 5.0359 3.0163 -0.0257 C 0 0 0 0 0 0 5.6373 2.9853 1.3711 C 0 0 0 0 0 0 5.9301 1.7375 1.9639 C 0 0 0 0 0 0 6.4839 1.6730 3.2569 C 0 0 0 0 0 0 6.7482 2.8585 3.9678 C 0 0 0 0 0 0 6.4566 4.1060 3.3841 C 0 0 0 0 0 0 5.9023 4.1761 2.0909 C 0 0 0 0 0 0 5.5572 5.7315 1.4209 Cl 0 0 0 0 0 0 -7.6148 4.1771 0.5876 H 0 0 0 0 0 0 -6.6345 5.2423 -0.4124 H 0 0 0 0 0 0 -7.5888 3.9804 -1.1824 H 0 0 0 0 0 0 -8.2869 2.0196 -0.0813 H 0 0 0 0 0 0 -8.5436 -0.4055 0.1894 H 0 0 0 0 0 0 -6.5415 -1.8702 0.3896 H 0 0 0 0 0 0 -4.2745 -0.8873 0.3166 H 0 0 0 0 0 0 -3.7197 2.7289 -0.0778 H 0 0 0 0 0 0 -2.3220 0.3750 -0.6687 H 0 0 0 0 0 0 -2.3625 0.5791 1.0839 H 0 0 0 0 0 0 -0.0102 0.6369 0.1834 H 0 0 0 0 0 0 2.9108 5.0723 0.0107 H 0 0 0 0 0 0 5.4234 2.1726 -0.5976 H 0 0 0 0 0 0 5.3688 3.9037 -0.5642 H 0 0 0 0 0 0 5.7252 0.8225 1.4272 H 0 0 0 0 0 0 6.7040 0.7140 3.7042 H 0 0 0 0 0 0 7.1717 2.8124 4.9607 H 0 0 0 0 0 0 6.6559 5.0164 3.9302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC00949888 > -7.85265 > 6.66909e-05 > 1 > ZINC00949888-895 $$$$ ZINC00950437 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.4716 -0.0890 2.6825 C 0 0 0 0 0 0 -2.6905 0.0004 1.7675 C 0 0 0 0 0 0 -3.7599 -0.9926 1.9776 C 0 0 0 0 0 0 -3.7141 -1.9857 2.9827 C 0 0 0 0 0 0 -4.7693 -2.9065 3.1299 C 0 0 0 0 0 0 -5.8932 -2.8495 2.2712 C 0 0 0 0 0 0 -5.9324 -1.8572 1.2731 C 0 0 0 0 0 0 -4.8791 -0.9338 1.1217 C 0 0 0 0 0 0 -4.9760 0.0131 0.1302 O 0 0 0 0 0 0 -4.0198 0.9570 -0.1030 C 0 0 0 0 0 0 -4.1633 1.7850 -1.0019 O 0 0 0 0 0 0 -2.8189 0.9276 0.7857 C 0 0 0 0 0 0 -1.7777 2.0013 0.4714 C 0 0 0 0 0 0 -0.6967 1.4759 -0.4735 C 0 0 0 0 0 0 -0.6244 0.2930 -0.8103 O 0 0 0 0 0 0 0.1457 2.4409 -0.8585 O 0 0 0 0 0 0 1.1996 2.1177 -1.7484 C 0 0 0 0 0 0 -6.9686 -3.7067 2.3416 O 0 0 0 0 0 0 -6.9561 -4.7286 3.3390 C 0 0 0 0 0 0 -8.2352 -5.5637 3.2375 C 0 0 0 0 0 0 -8.4163 -6.4853 4.0298 O 0 0 0 0 0 0 -9.0849 -5.2108 2.2602 N 0 0 0 0 0 0 -10.3453 -5.7455 1.8764 C 0 0 0 0 0 0 -10.9543 -6.8662 2.4936 C 0 0 0 0 0 0 -12.2069 -7.3308 2.0473 C 0 0 0 0 0 0 -12.8635 -6.6851 0.9831 C 0 0 0 0 0 0 -12.2644 -5.5723 0.3642 C 0 0 0 0 0 0 -11.0123 -5.1041 0.8069 C 0 0 0 0 0 0 -10.3019 -3.7343 0.0248 Cl 0 0 0 0 0 0 -1.7663 0.0500 3.7229 H 0 0 0 0 0 0 -1.0020 -1.0681 2.5825 H 0 0 0 0 0 0 -0.7030 0.6483 2.4615 H 0 0 0 0 0 0 -2.8722 -2.0592 3.6540 H 0 0 0 0 0 0 -4.6885 -3.6471 3.9111 H 0 0 0 0 0 0 -6.7841 -1.8020 0.6107 H 0 0 0 0 0 0 -1.3122 2.3593 1.3873 H 0 0 0 0 0 0 -2.2489 2.8739 0.0187 H 0 0 0 0 0 0 1.8607 1.3677 -1.3121 H 0 0 0 0 0 0 0.8074 1.7299 -2.6896 H 0 0 0 0 0 0 1.7895 3.0079 -1.9658 H 0 0 0 0 0 0 -6.0989 -5.3898 3.2036 H 0 0 0 0 0 0 -6.9051 -4.2924 4.3377 H 0 0 0 0 0 0 -8.7650 -4.4205 1.7146 H 0 0 0 0 0 0 -10.4842 -7.3908 3.3110 H 0 0 0 0 0 0 -12.6629 -8.1863 2.5250 H 0 0 0 0 0 0 -13.8244 -7.0430 0.6419 H 0 0 0 0 0 0 -12.7646 -5.0742 -0.4533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC00950437 > -10.5382 > 5.46716e-05 > 1 > ZINC00950437-896 $$$$ ZINC00952006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2373 -2.2536 0.8430 C 0 0 0 0 0 0 0.1904 -0.8534 0.9948 C 0 0 0 0 0 0 -0.0490 -0.0384 -0.1271 C 0 0 0 0 0 0 -0.2527 -0.6113 -1.3959 C 0 0 0 0 0 0 -0.2007 -2.0110 -1.5478 C 0 0 0 0 0 0 0.0571 -2.8421 -0.4288 C 0 0 0 0 0 0 0.1075 -4.2592 -0.5056 N 0 0 0 0 0 0 0.3525 -5.0449 -1.5668 C 0 0 0 0 0 0 0.5972 -4.6412 -2.7017 O 0 0 0 0 0 0 0.3322 -6.4906 -1.2789 C 0 0 0 0 0 0 0.5282 -7.5644 -2.1095 C 0 0 0 0 0 0 0.3989 -8.7357 -1.3099 C 0 0 0 0 0 0 0.1351 -8.2706 -0.0569 C 0 0 0 0 0 0 0.0879 -6.9159 -0.0015 O 0 0 0 0 0 0 -0.1402 -9.3634 1.4741 Br 0 0 0 0 0 0 -0.0800 1.7427 0.0597 S 0 0 0 0 0 0 -0.8076 2.3342 -1.0721 O 0 0 0 0 0 0 -0.4455 2.0526 1.4486 O 0 0 0 0 0 0 1.5757 2.1645 -0.1122 N 0 0 2 0 0 0 2.2536 2.0165 -1.4009 C 0 0 0 0 0 0 3.2100 0.8080 -1.3708 C 0 0 0 0 0 0 3.9752 0.6763 -2.6970 C 0 0 0 0 0 0 4.7301 1.9718 -3.0377 C 0 0 0 0 0 0 3.7788 3.1796 -3.0623 C 0 0 0 0 0 0 3.0090 3.3138 -1.7384 C 0 0 0 0 0 0 0.4205 -2.8682 1.7128 H 0 0 0 0 0 0 0.3328 -0.3982 1.9644 H 0 0 0 0 0 0 -0.4458 0.0271 -2.2460 H 0 0 0 0 0 0 -0.3703 -2.4244 -2.5314 H 0 0 0 0 0 0 -0.0048 -4.7662 0.3593 H 0 0 0 0 0 0 0.7391 -7.4994 -3.1677 H 0 0 0 0 0 0 0.4862 -9.7708 -1.6061 H 0 0 0 0 0 0 2.1214 1.8965 0.7033 H 0 0 0 0 0 0 1.5017 1.8542 -2.1759 H 0 0 0 0 0 0 3.9258 0.9173 -0.5547 H 0 0 0 0 0 0 2.6603 -0.1139 -1.1795 H 0 0 0 0 0 0 3.2757 0.4381 -3.4997 H 0 0 0 0 0 0 4.6746 -0.1587 -2.6419 H 0 0 0 0 0 0 5.2269 1.8703 -4.0035 H 0 0 0 0 0 0 5.5188 2.1416 -2.3032 H 0 0 0 0 0 0 3.0705 3.0718 -3.8851 H 0 0 0 0 0 0 4.3405 4.0935 -3.2589 H 0 0 0 0 0 0 2.3067 4.1465 -1.8044 H 0 0 0 0 0 0 3.7062 3.5618 -0.9368 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00952006 > -6.69062 > 6.81542e-05 > 1 > 19_S_16_20_33 > 19_S_16_20_33 > ZINC00952006-897 $$$$ ZINC00954796 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.5030 6.2487 -5.4295 C 0 0 0 0 0 0 -3.3015 5.3652 -5.8655 C 0 0 1 0 0 0 -3.7427 4.4344 -6.2273 H 0 0 0 0 0 0 -2.5386 6.0002 -7.0415 C 0 0 0 0 0 0 -2.6738 7.1937 -7.3035 O 0 0 0 0 0 0 -1.6965 5.1860 -7.6945 N 0 0 0 0 0 0 -0.8400 5.5797 -8.6699 N 0 0 0 0 0 0 0.0839 4.7712 -9.0651 C 0 0 0 0 0 0 0.2694 3.3841 -8.5998 C 0 0 0 0 0 0 -0.7802 2.4395 -8.6634 C 0 0 0 0 0 0 -0.5832 1.1228 -8.2032 C 0 0 0 0 0 0 0.6687 0.7403 -7.6836 C 0 0 0 0 0 0 1.7220 1.6717 -7.6310 C 0 0 0 0 0 0 1.5249 2.9878 -8.0928 C 0 0 0 0 0 0 0.8691 -0.5258 -7.2221 O 0 0 0 0 0 0 -2.3361 5.0907 -4.7668 N 0 0 0 0 0 0 -1.9500 6.1502 -3.8987 C 0 0 0 0 0 0 -1.1039 6.0499 -2.9122 N 0 0 0 0 0 0 -0.5295 4.8040 -2.8057 C 0 0 0 0 0 0 -0.7328 3.7162 -3.6123 C 0 0 0 0 0 0 -1.7050 3.8836 -4.7267 C 0 0 0 0 0 0 -1.9036 2.9988 -5.5652 O 0 0 0 0 0 0 0.0502 2.5728 -3.2538 C 0 0 0 0 0 0 0.8347 2.8217 -2.1551 C 0 0 0 0 0 0 0.6236 4.4444 -1.5501 S 0 0 0 0 0 0 1.7750 1.8487 -1.5237 C 0 0 0 0 0 0 1.5098 0.4085 -1.9992 C 0 0 0 0 0 0 1.2456 0.3508 -3.5171 C 0 0 0 0 0 0 0.0514 1.2315 -3.9392 C 0 0 0 0 0 0 -4.2402 7.2880 -5.2301 H 0 0 0 0 0 0 -5.2522 6.2761 -6.2219 H 0 0 0 0 0 0 -4.9917 5.8448 -4.5426 H 0 0 0 0 0 0 -1.6010 4.2253 -7.3843 H 0 0 0 0 0 0 0.8065 5.1465 -9.7906 H 0 0 0 0 0 0 -1.7425 2.7219 -9.0665 H 0 0 0 0 0 0 -1.4011 0.4191 -8.2494 H 0 0 0 0 0 0 2.6817 1.3774 -7.2313 H 0 0 0 0 0 0 2.3402 3.6952 -8.0404 H 0 0 0 0 0 0 0.1160 -1.0893 -7.3119 H 0 0 0 0 0 0 -2.4169 7.1088 -4.1209 H 0 0 0 0 0 0 2.7959 2.1330 -1.7810 H 0 0 0 0 0 0 1.7042 1.9046 -0.4369 H 0 0 0 0 0 0 0.6319 0.0197 -1.4816 H 0 0 0 0 0 0 2.3423 -0.2394 -1.7232 H 0 0 0 0 0 0 1.0881 -0.6763 -3.8475 H 0 0 0 0 0 0 2.1390 0.7016 -4.0356 H 0 0 0 0 0 0 0.0651 1.3524 -5.0214 H 0 0 0 0 0 0 -0.8775 0.7104 -3.7065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00954796 > 2_S_16_4_1_3 > 5.63186 > 0.000109163 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC00954796-898 $$$$ ZINC00954797 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2972 2.6491 -3.1611 C 0 0 0 0 0 0 -0.0652 2.0191 -1.7601 C 0 0 1 0 0 0 -0.8854 2.3833 -1.1381 H 0 0 0 0 0 0 -0.1566 0.4877 -1.8309 C 0 0 0 0 0 0 0.2265 -0.1097 -2.8356 O 0 0 0 0 0 0 -0.6184 -0.1220 -0.7298 N 0 0 0 0 0 0 -0.7361 -1.4632 -0.5961 N 0 0 0 0 0 0 -1.1158 -1.9063 0.5490 C 0 0 0 0 0 0 -1.2787 -3.3439 0.8173 C 0 0 0 0 0 0 -1.0194 -4.3186 -0.1748 C 0 0 0 0 0 0 -1.1829 -5.6889 0.1084 C 0 0 0 0 0 0 -1.6077 -6.0961 1.3878 C 0 0 0 0 0 0 -1.8677 -5.1337 2.3804 C 0 0 0 0 0 0 -1.7038 -3.7636 2.0968 C 0 0 0 0 0 0 -1.7701 -7.4178 1.6759 O 0 0 0 0 0 0 1.2431 2.3776 -1.1544 N 0 0 0 0 0 0 2.4128 2.3870 -1.9648 C 0 0 0 0 0 0 3.6102 2.7045 -1.5590 N 0 0 0 0 0 0 3.6776 2.9809 -0.2127 C 0 0 0 0 0 0 2.6659 2.9135 0.7085 C 0 0 0 0 0 0 1.3252 2.5121 0.1989 C 0 0 0 0 0 0 0.3628 2.3236 0.9512 O 0 0 0 0 0 0 3.0703 3.2503 2.0402 C 0 0 0 0 0 0 4.4021 3.5799 2.0951 C 0 0 0 0 0 0 5.1710 3.4797 0.5325 S 0 0 0 0 0 0 5.1435 3.9878 3.3247 C 0 0 0 0 0 0 4.1826 4.3891 4.4578 C 0 0 0 0 0 0 3.0040 3.4022 4.5748 C 0 0 0 0 0 0 2.1935 3.2891 3.2654 C 0 0 0 0 0 0 0.3289 2.2274 -3.9480 H 0 0 0 0 0 0 -1.3280 2.4848 -3.4778 H 0 0 0 0 0 0 -0.1379 3.7275 -3.1420 H 0 0 0 0 0 0 -0.8462 0.4343 0.0845 H 0 0 0 0 0 0 -1.3281 -1.2112 1.3635 H 0 0 0 0 0 0 -0.6921 -4.0202 -1.1612 H 0 0 0 0 0 0 -0.9787 -6.4147 -0.6648 H 0 0 0 0 0 0 -2.1932 -5.4479 3.3615 H 0 0 0 0 0 0 -1.9076 -3.0391 2.8718 H 0 0 0 0 0 0 -1.5695 -7.9934 0.9542 H 0 0 0 0 0 0 2.2476 2.0886 -2.9993 H 0 0 0 0 0 0 5.7646 3.1534 3.6523 H 0 0 0 0 0 0 5.8243 4.8099 3.1009 H 0 0 0 0 0 0 4.7233 4.4647 5.4017 H 0 0 0 0 0 0 3.7831 5.3828 4.2506 H 0 0 0 0 0 0 3.4076 2.4194 4.8223 H 0 0 0 0 0 0 2.3468 3.6784 5.3998 H 0 0 0 0 0 0 1.5172 4.1411 3.1908 H 0 0 0 0 0 0 1.5580 2.4045 3.3147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00954797 > 2_S_16_4_1_3 > 2.59756 > 0.000115011 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC00954797-899 $$$$ ZINC00954799 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2877 6.6951 -6.6986 C 0 0 0 0 0 0 -0.7877 5.6481 -6.2979 C 0 0 2 0 0 0 -0.4706 4.7125 -6.7631 H 0 0 0 0 0 0 -2.1600 6.0307 -6.8718 C 0 0 0 0 0 0 -2.4747 7.2141 -6.9883 O 0 0 0 0 0 0 -2.9742 5.0083 -7.1711 N 0 0 0 0 0 0 -4.2301 5.1524 -7.6529 N 0 0 0 0 0 0 -4.9218 4.0812 -7.8139 C 0 0 0 0 0 0 -6.2999 4.1091 -8.3288 C 0 0 0 0 0 0 -6.9406 5.3235 -8.6703 C 0 0 0 0 0 0 -8.2612 5.3222 -9.1609 C 0 0 0 0 0 0 -8.9527 4.1051 -9.3143 C 0 0 0 0 0 0 -8.3233 2.8930 -8.9770 C 0 0 0 0 0 0 -7.0029 2.8946 -8.4863 C 0 0 0 0 0 0 -10.2301 4.0888 -9.7876 O 0 0 0 0 0 0 -0.9311 5.4739 -4.8296 N 0 0 0 0 0 0 -0.9255 6.6179 -3.9831 C 0 0 0 0 0 0 -1.0261 6.5966 -2.6836 N 0 0 0 0 0 0 -1.2065 5.3335 -2.1681 C 0 0 0 0 0 0 -1.3254 4.1562 -2.8581 C 0 0 0 0 0 0 -1.2508 4.2423 -4.3428 C 0 0 0 0 0 0 -1.4602 3.2658 -5.0712 O 0 0 0 0 0 0 -1.5174 3.0100 -2.0221 C 0 0 0 0 0 0 -1.5408 3.3528 -0.6929 C 0 0 0 0 0 0 -1.3352 5.0683 -0.4512 S 0 0 0 0 0 0 -1.7266 2.4026 0.4433 C 0 0 0 0 0 0 -2.2830 1.0497 -0.0350 C 0 0 0 0 0 0 -1.5785 0.5707 -1.3201 C 0 0 0 0 0 0 -1.7041 1.5856 -2.4769 C 0 0 0 0 0 0 0.4591 6.6604 -7.7753 H 0 0 0 0 0 0 0.0120 7.7255 -6.4721 H 0 0 0 0 0 0 1.2432 6.4859 -6.2170 H 0 0 0 0 0 0 -2.6702 4.0621 -6.9793 H 0 0 0 0 0 0 -4.4930 3.1086 -7.5653 H 0 0 0 0 0 0 -6.4218 6.2653 -8.5571 H 0 0 0 0 0 0 -8.7297 6.2616 -9.4147 H 0 0 0 0 0 0 -8.8554 1.9601 -9.0950 H 0 0 0 0 0 0 -6.5362 1.9542 -8.2320 H 0 0 0 0 0 0 -10.5756 4.9458 -9.9842 H 0 0 0 0 0 0 -0.8385 7.5679 -4.5090 H 0 0 0 0 0 0 -0.7639 2.2482 0.9318 H 0 0 0 0 0 0 -2.3878 2.8360 1.1946 H 0 0 0 0 0 0 -3.3483 1.1572 -0.2439 H 0 0 0 0 0 0 -2.1977 0.3054 0.7573 H 0 0 0 0 0 0 -1.9596 -0.4021 -1.6320 H 0 0 0 0 0 0 -0.5211 0.4262 -1.0944 H 0 0 0 0 0 0 -0.9860 1.3316 -3.2572 H 0 0 0 0 0 0 -2.6899 1.4854 -2.9322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00954799 > 2_R_16_4_1_3 > 2.55092 > 9.38206e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC00954799-900 $$$$ ZINC00954828 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4386 -2.1538 -7.1497 C 0 0 0 0 0 0 -2.5258 -1.3867 -5.8224 C 0 0 1 0 0 0 -3.4314 -1.7111 -5.3070 H 0 0 0 0 0 0 -1.3357 -1.7177 -4.8942 C 0 0 0 0 0 0 -1.4278 -1.0131 -3.5247 C 0 0 0 0 0 0 -1.8544 0.4253 -3.6448 C 0 0 0 0 0 0 -2.4075 0.9156 -4.8011 C 0 0 0 0 0 0 -2.8340 2.6015 -4.6633 S 0 0 0 0 0 0 -2.2575 2.6530 -3.0205 C 0 0 0 0 0 0 -1.7794 1.4309 -2.6281 C 0 0 0 0 0 0 -1.2665 1.3321 -1.2333 C 0 0 0 0 0 0 -0.7204 0.3107 -0.8015 O 0 0 0 0 0 0 -1.4512 2.4482 -0.4739 N 0 0 0 0 0 0 -1.8777 3.6724 -1.0610 C 0 0 0 0 0 0 -2.3074 3.8139 -2.2834 N 0 0 0 0 0 0 -1.0108 2.4289 0.9450 C 0 0 2 0 0 0 -1.0655 1.4143 1.3452 H 0 0 0 0 0 0 -1.8943 3.2933 1.8862 C 0 0 0 0 0 0 0.4531 2.8905 0.9993 C 0 0 0 0 0 0 0.7258 4.0771 1.1725 O 0 0 0 0 0 0 1.3772 1.9411 0.7954 N 0 0 0 0 0 0 2.7084 2.1771 0.7758 N 0 0 0 0 0 0 3.4804 1.1917 0.4830 C 0 0 0 0 0 0 4.9534 1.3088 0.4234 C 0 0 0 0 0 0 5.6798 0.1412 0.0942 C 0 0 0 0 0 0 7.0857 0.1598 0.0150 C 0 0 0 0 0 0 7.7864 1.3527 0.2653 C 0 0 0 0 0 0 7.0792 2.5233 0.5936 C 0 0 0 0 0 0 5.6729 2.5125 0.6745 C 0 0 0 0 0 0 5.0546 3.6875 0.9974 O 0 0 0 0 0 0 -2.6436 0.1356 -6.0519 C 0 0 0 0 0 0 -1.5421 -1.8829 -7.7084 H 0 0 0 0 0 0 -2.4126 -3.2308 -6.9814 H 0 0 0 0 0 0 -3.3011 -1.9418 -7.7825 H 0 0 0 0 0 0 -1.2444 -2.7943 -4.7471 H 0 0 0 0 0 0 -0.4162 -1.3985 -5.3873 H 0 0 0 0 0 0 -2.1421 -1.5457 -2.8962 H 0 0 0 0 0 0 -0.4647 -1.0910 -3.0196 H 0 0 0 0 0 0 -1.8138 4.5366 -0.4012 H 0 0 0 0 0 0 -1.6236 3.1079 2.9265 H 0 0 0 0 0 0 -1.7858 4.3679 1.7357 H 0 0 0 0 0 0 -2.9498 3.0408 1.7821 H 0 0 0 0 0 0 1.0785 0.9965 0.5848 H 0 0 0 0 0 0 3.0473 0.2141 0.2631 H 0 0 0 0 0 0 5.1617 -0.7864 -0.1023 H 0 0 0 0 0 0 7.6267 -0.7409 -0.2380 H 0 0 0 0 0 0 8.8651 1.3734 0.2059 H 0 0 0 0 0 0 7.6177 3.4402 0.7854 H 0 0 0 0 0 0 4.1069 3.5913 1.0221 H 0 0 0 0 0 0 -3.6239 0.3776 -6.4642 H 0 0 0 0 0 0 -1.9122 0.4534 -6.7959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00954828 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > 10.9972 > 6.6594e-05 > 1 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > ZINC00954828-901 $$$$ ZINC00955447 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3136 2.3342 3.1492 C 0 0 0 0 0 0 2.8816 1.1969 2.2431 C 0 0 0 0 0 0 1.8003 1.0879 1.4601 C 0 0 0 0 0 0 1.9001 -0.1415 0.6992 C 0 0 0 0 0 0 1.1167 -0.5581 -0.1556 O 0 0 0 0 0 0 3.0506 -0.7236 1.1115 N 0 0 0 0 0 0 3.6715 0.0888 2.0713 N 0 0 0 0 0 0 4.1950 -0.6666 3.2064 C 0 0 0 0 0 0 3.6975 -1.8480 0.5192 C 0 0 0 0 0 0 5.0931 -1.8251 0.2938 C 0 0 0 0 0 0 5.7428 -2.9392 -0.2726 C 0 0 0 0 0 0 5.0032 -4.0868 -0.6163 C 0 0 0 0 0 0 3.6134 -4.1190 -0.3939 C 0 0 0 0 0 0 2.9631 -3.0054 0.1727 C 0 0 0 0 0 0 0.7518 1.9896 1.2793 N 0 0 0 0 0 0 -0.1619 2.4252 2.1821 C 0 0 0 0 0 0 -0.2628 2.0428 3.7959 S 0 0 0 0 0 0 -1.0912 3.2284 1.6124 N 0 0 0 0 0 0 -1.1350 3.5968 0.2986 N 0 0 0 0 0 0 -2.0559 4.4016 -0.1110 C 0 0 0 0 0 0 -3.0486 5.0959 0.7315 C 0 0 0 0 0 0 -2.6725 5.7837 1.9082 C 0 0 0 0 0 0 -3.6429 6.4464 2.6818 C 0 0 0 0 0 0 -4.9887 6.4312 2.2766 C 0 0 0 0 0 0 -5.3854 5.7642 1.1018 C 0 0 0 0 0 0 -4.4018 5.1002 0.3273 C 0 0 0 0 0 0 -6.7287 5.8121 0.7901 O 0 0 0 0 0 0 -7.1705 5.1237 -0.3711 C 0 0 0 0 0 0 -5.9356 7.0688 3.0153 O 0 0 0 0 0 0 3.0721 3.2936 2.6915 H 0 0 0 0 0 0 2.8013 2.2742 4.1091 H 0 0 0 0 0 0 4.3877 2.3070 3.3318 H 0 0 0 0 0 0 5.1884 -1.0567 2.9858 H 0 0 0 0 0 0 4.2771 -0.0383 4.0936 H 0 0 0 0 0 0 3.5443 -1.5059 3.4571 H 0 0 0 0 0 0 5.6693 -0.9468 0.5461 H 0 0 0 0 0 0 6.8088 -2.9116 -0.4463 H 0 0 0 0 0 0 5.5007 -4.9410 -1.0529 H 0 0 0 0 0 0 3.0429 -4.9975 -0.6589 H 0 0 0 0 0 0 1.8956 -3.0441 0.3385 H 0 0 0 0 0 0 0.5132 2.1799 0.3167 H 0 0 0 0 0 0 -1.8320 3.5816 2.2038 H 0 0 0 0 0 0 -2.1191 4.5826 -1.1847 H 0 0 0 0 0 0 -1.6375 5.8199 2.2191 H 0 0 0 0 0 0 -3.3570 6.9708 3.5823 H 0 0 0 0 0 0 -4.6694 4.5790 -0.5793 H 0 0 0 0 0 0 -6.7094 5.5272 -1.2736 H 0 0 0 0 0 0 -6.9624 4.0548 -0.3050 H 0 0 0 0 0 0 -8.2493 5.2429 -0.4719 H 0 0 0 0 0 0 -6.7791 6.9507 2.5991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00955447 > 31.0961 > 0.000113697 > 1 > ZINC00955447-902 $$$$ ZINC00955864 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.3681 -4.9352 -0.9538 C 0 0 0 0 0 0 5.2130 -4.6553 0.4289 O 0 0 0 0 0 0 4.1420 -3.8802 0.8250 C 0 0 0 0 0 0 3.1427 -3.4104 -0.0638 C 0 0 0 0 0 0 2.0746 -2.6178 0.4028 C 0 0 0 0 0 0 2.0046 -2.2900 1.7721 C 0 0 0 0 0 0 2.9877 -2.7551 2.6633 C 0 0 0 0 0 0 4.0621 -3.5532 2.1980 C 0 0 0 0 0 0 5.0612 -4.0422 3.0137 O 0 0 0 0 0 0 5.0219 -3.7386 4.4021 C 0 0 0 0 0 0 6.1856 -4.3456 5.1722 C 0 0 0 0 0 0 7.1597 -5.1233 4.5056 C 0 0 0 0 0 0 8.2362 -5.6849 5.2195 C 0 0 0 0 0 0 8.3475 -5.4733 6.6065 C 0 0 0 0 0 0 7.3809 -4.6999 7.2773 C 0 0 0 0 0 0 6.3025 -4.1364 6.5666 C 0 0 0 0 0 0 5.1372 -3.1932 7.4273 Cl 0 0 0 0 0 0 1.0104 -2.1126 -0.5709 C 0 0 2 0 0 0 1.2295 -2.4753 -1.5761 H 0 0 0 0 0 0 0.9376 -0.5800 -0.6290 C 0 0 0 0 0 0 -0.1555 0.0990 -0.1937 C 0 0 0 0 0 0 -0.2741 1.6149 -0.2050 C 0 0 0 0 0 0 1.1086 2.2822 -0.2603 C 0 0 0 0 0 0 1.9958 1.6689 -1.3564 C 0 0 0 0 0 0 2.0801 0.1439 -1.2416 C 0 0 0 0 0 0 3.0657 -0.4221 -1.7114 O 0 0 0 0 0 0 -1.2676 -0.5804 0.2943 N 0 0 0 0 0 0 -1.3564 -1.9645 0.2276 C 0 0 0 0 0 0 -0.2943 -2.6478 -0.1972 N 0 0 0 0 0 0 -0.6174 -3.9615 -0.2217 N 0 0 0 0 0 0 -1.8755 -3.9490 0.2256 C 0 0 0 0 0 0 -2.4009 -2.7171 0.5195 N 0 0 0 0 0 0 6.2759 -5.5197 -1.1018 H 0 0 0 0 0 0 4.5325 -5.5221 -1.3373 H 0 0 0 0 0 0 5.4672 -4.0191 -1.5379 H 0 0 0 0 0 0 3.1802 -3.6436 -1.1162 H 0 0 0 0 0 0 1.1928 -1.6830 2.1462 H 0 0 0 0 0 0 2.8935 -2.4840 3.7031 H 0 0 0 0 0 0 5.0498 -2.6569 4.5422 H 0 0 0 0 0 0 4.0945 -4.1170 4.8349 H 0 0 0 0 0 0 7.0858 -5.2935 3.4406 H 0 0 0 0 0 0 8.9756 -6.2779 4.7001 H 0 0 0 0 0 0 9.1727 -5.9035 7.1555 H 0 0 0 0 0 0 7.4645 -4.5365 8.3416 H 0 0 0 0 0 0 -0.8529 1.9054 -1.0835 H 0 0 0 0 0 0 -0.8271 1.9641 0.6685 H 0 0 0 0 0 0 0.9996 3.3546 -0.4251 H 0 0 0 0 0 0 1.6045 2.1711 0.7056 H 0 0 0 0 0 0 3.0024 2.0846 -1.3062 H 0 0 0 0 0 0 1.5995 1.9124 -2.3420 H 0 0 0 0 0 0 -2.0917 -0.0871 0.6047 H 0 0 0 0 0 0 -2.4411 -4.8630 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 32 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC00955864 > 18_R_29_20_5_19 > 31.6969 > 9.73735e-05 > 1 > 18_R_29_20_5_19 > 18_R_29_20_5_19 > ZINC00955864-903 $$$$ ZINC00955937 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.4197 8.6156 0.1912 C 0 0 0 0 0 0 4.6785 7.7654 -0.0705 C 0 0 0 0 0 0 5.7236 8.1301 1.0061 C 0 0 0 0 0 0 5.2712 8.1376 -1.4439 C 0 0 0 0 0 0 4.3021 6.2726 -0.0601 C 0 0 0 0 0 0 3.3554 5.7860 -0.9906 C 0 0 0 0 0 0 2.9875 4.4277 -1.0085 C 0 0 0 0 0 0 3.5528 3.5156 -0.0990 C 0 0 0 0 0 0 4.5017 3.9924 0.8366 C 0 0 0 0 0 0 4.8696 5.3521 0.8539 C 0 0 0 0 0 0 3.1364 2.2059 -0.1870 O 0 0 0 0 0 0 3.6744 1.2651 0.7404 C 0 0 0 0 0 0 3.0690 -0.1170 0.4821 C 0 0 0 0 0 0 3.3830 -1.0856 1.1757 O 0 0 0 0 0 0 2.1890 -0.2360 -0.5140 N 0 0 0 0 0 0 1.4901 -1.4424 -0.6543 N 0 0 2 0 0 0 -0.2003 -1.3216 -0.4682 S 0 0 0 0 0 0 -0.4528 -1.0608 0.9552 O 0 0 0 0 0 0 -0.6605 -0.3813 -1.4999 O 0 0 0 0 0 0 -0.7604 -2.9709 -0.8831 C 0 0 0 0 0 0 -0.7351 -3.3891 -2.2280 C 0 0 0 0 0 0 -1.1682 -4.6888 -2.5622 C 0 0 0 0 0 0 -1.6231 -5.5614 -1.5527 C 0 0 0 0 0 0 -1.6469 -5.1376 -0.2082 C 0 0 0 0 0 0 -1.2147 -3.8386 0.1303 C 0 0 0 0 0 0 -2.1511 -7.1500 -1.9630 Cl 0 0 0 0 0 0 2.9659 8.3596 1.1494 H 0 0 0 0 0 0 3.6545 9.6802 0.2138 H 0 0 0 0 0 0 2.6595 8.4731 -0.5766 H 0 0 0 0 0 0 6.6567 7.5837 0.8637 H 0 0 0 0 0 0 5.9703 9.1919 0.9746 H 0 0 0 0 0 0 5.3567 7.9200 2.0115 H 0 0 0 0 0 0 4.5599 7.9826 -2.2550 H 0 0 0 0 0 0 5.5710 9.1854 -1.4786 H 0 0 0 0 0 0 6.1538 7.5365 -1.6661 H 0 0 0 0 0 0 2.8982 6.4548 -1.7041 H 0 0 0 0 0 0 2.2607 4.0821 -1.7289 H 0 0 0 0 0 0 4.9663 3.3366 1.5566 H 0 0 0 0 0 0 5.5965 5.6624 1.5877 H 0 0 0 0 0 0 3.4425 1.5579 1.7654 H 0 0 0 0 0 0 4.7578 1.1944 0.6342 H 0 0 0 0 0 0 1.8393 0.5688 -1.0197 H 0 0 0 0 0 0 1.8590 -2.0645 0.0707 H 0 0 0 0 0 0 -0.3871 -2.7082 -2.9918 H 0 0 0 0 0 0 -1.1539 -5.0176 -3.5913 H 0 0 0 0 0 0 -1.9983 -5.8098 0.5613 H 0 0 0 0 0 0 -1.2327 -3.5049 1.1582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00955937 > -18.9288 > 0.000110527 > 1 > 16_R_17_15_43 > 16_R_17_15_43 > ZINC00955937-904 $$$$ ZINC00958131 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5153 1.7679 -3.6257 C 0 0 0 0 0 0 0.9526 1.8325 -2.3364 C 0 0 0 0 0 0 0.8416 0.6768 -1.5389 C 0 0 0 0 0 0 1.3126 -0.5560 -2.0551 C 0 0 0 0 0 0 1.8751 -0.6217 -3.3456 C 0 0 0 0 0 0 1.9692 0.5387 -4.1476 C 0 0 0 0 0 0 2.5812 0.4914 -5.5184 C 0 0 0 0 0 0 3.1984 1.4519 -5.9729 O 0 0 0 0 0 0 2.3482 -0.6306 -6.2116 N 0 0 0 0 0 0 2.8090 -0.8906 -7.5699 C 0 0 0 0 0 0 1.8325 -1.8520 -8.2749 C 0 0 0 0 0 0 2.3143 -2.2028 -9.6919 C 0 0 0 0 0 0 3.7356 -2.7870 -9.6695 C 0 0 0 0 0 0 4.7147 -1.8306 -8.9706 C 0 0 0 0 0 0 4.2360 -1.4757 -7.5536 C 0 0 0 0 0 0 0.2796 0.8324 -0.2912 O 0 0 0 0 0 0 0.1480 -0.3234 0.5371 C 0 0 0 0 0 0 -0.5013 0.0647 1.8678 C 0 0 0 0 0 0 -0.6996 -0.8031 2.7151 O 0 0 0 0 0 0 -0.8047 1.3663 2.0119 N 0 0 0 0 0 0 -1.3976 2.0612 3.1006 C 0 0 0 0 0 0 -1.3758 3.4720 3.0493 C 0 0 0 0 0 0 -1.9509 4.2351 4.0841 C 0 0 0 0 0 0 -2.5584 3.5939 5.1789 C 0 0 0 0 0 0 -2.5925 2.1888 5.2365 C 0 0 0 0 0 0 -2.0181 1.4231 4.2030 C 0 0 0 0 0 0 -3.2630 4.5290 6.4448 Cl 0 0 0 0 0 0 1.6002 2.6673 -4.2200 H 0 0 0 0 0 0 0.6066 2.7821 -1.9555 H 0 0 0 0 0 0 1.2620 -1.4676 -1.4793 H 0 0 0 0 0 0 2.2466 -1.5698 -3.7061 H 0 0 0 0 0 0 1.7818 -1.3315 -5.7634 H 0 0 0 0 0 0 2.8224 0.0492 -8.1275 H 0 0 0 0 0 0 1.7275 -2.7707 -7.6960 H 0 0 0 0 0 0 0.8394 -1.4034 -8.3294 H 0 0 0 0 0 0 2.2968 -1.3077 -10.3157 H 0 0 0 0 0 0 1.6273 -2.9127 -10.1540 H 0 0 0 0 0 0 4.0728 -2.9856 -10.6877 H 0 0 0 0 0 0 3.7305 -3.7489 -9.1546 H 0 0 0 0 0 0 4.8175 -0.9174 -9.5587 H 0 0 0 0 0 0 5.7075 -2.2798 -8.9259 H 0 0 0 0 0 0 4.9278 -0.7602 -7.1058 H 0 0 0 0 0 0 4.2673 -2.3684 -6.9276 H 0 0 0 0 0 0 -0.4766 -1.0760 0.0535 H 0 0 0 0 0 0 1.1249 -0.7626 0.7446 H 0 0 0 0 0 0 -0.5275 1.9193 1.2129 H 0 0 0 0 0 0 -0.9140 3.9841 2.2178 H 0 0 0 0 0 0 -1.9271 5.3140 4.0401 H 0 0 0 0 0 0 -3.0621 1.6959 6.0749 H 0 0 0 0 0 0 -2.0735 0.3481 4.2807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00958131 > 5.20237 > 9.00871e-05 > 1 > ZINC00958131-905 $$$$ ZINC00958192 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.5474 1.9272 1.7648 C 0 0 0 0 0 0 1.4677 0.5998 0.9970 C 0 0 1 0 0 0 2.1157 -0.1186 1.5020 H 0 0 0 0 0 0 0.0386 0.0124 1.0220 C 0 0 0 0 0 0 -0.0602 -1.3554 0.3153 C 0 0 0 0 0 0 0.6936 -1.3851 -0.9868 C 0 0 0 0 0 0 1.6174 -0.4213 -1.3042 C 0 0 0 0 0 0 2.3629 -0.7102 -2.8549 S 0 0 0 0 0 0 1.4125 -2.1515 -3.0868 C 0 0 0 0 0 0 0.5864 -2.3732 -2.0170 C 0 0 0 0 0 0 -0.2732 -3.5876 -2.0779 C 0 0 0 0 0 0 -0.9699 -3.9509 -1.1238 O 0 0 0 0 0 0 -0.2332 -4.2585 -3.2630 N 0 0 0 0 0 0 0.7463 -3.9489 -4.2480 C 0 0 0 0 0 0 1.5470 -2.9206 -4.2199 N 0 0 0 0 0 0 -1.0926 -5.4578 -3.4359 C 0 0 1 0 0 0 -1.9880 -5.3770 -2.8162 H 0 0 0 0 0 0 -1.6100 -5.6489 -4.8882 C 0 0 0 0 0 0 -0.2972 -6.6884 -2.9754 C 0 0 0 0 0 0 0.3742 -7.3295 -3.7823 O 0 0 0 0 0 0 -0.3496 -6.9609 -1.6637 N 0 0 0 0 0 0 0.3129 -7.9816 -1.0721 N 0 0 0 0 0 0 0.2327 -8.0678 0.2077 C 0 0 0 0 0 0 0.9104 -9.1321 0.9647 C 0 0 0 0 0 0 1.6940 -10.1181 0.3201 C 0 0 0 0 0 0 2.3328 -11.1263 1.0687 C 0 0 0 0 0 0 2.1929 -11.1566 2.4696 C 0 0 0 0 0 0 1.4156 -10.1800 3.1187 C 0 0 0 0 0 0 0.7773 -9.1720 2.3698 C 0 0 0 0 0 0 2.8048 -12.1256 3.2063 O 0 0 0 0 0 0 1.9823 0.7486 -0.4513 C 0 0 0 0 0 0 1.2364 1.8015 2.8023 H 0 0 0 0 0 0 2.5667 2.3148 1.7730 H 0 0 0 0 0 0 0.9066 2.6866 1.3154 H 0 0 0 0 0 0 -0.6301 0.7122 0.5186 H 0 0 0 0 0 0 -0.3278 -0.0765 2.0452 H 0 0 0 0 0 0 0.3374 -2.1277 0.9746 H 0 0 0 0 0 0 -1.1106 -1.6033 0.1602 H 0 0 0 0 0 0 0.8026 -4.6632 -5.0685 H 0 0 0 0 0 0 -0.8378 -5.9389 -5.6013 H 0 0 0 0 0 0 -2.3575 -6.4428 -4.9164 H 0 0 0 0 0 0 -2.0921 -4.7442 -5.2593 H 0 0 0 0 0 0 -0.8667 -6.3432 -1.0508 H 0 0 0 0 0 0 -0.3505 -7.3372 0.7714 H 0 0 0 0 0 0 1.8106 -10.1066 -0.7547 H 0 0 0 0 0 0 2.9261 -11.8681 0.5548 H 0 0 0 0 0 0 1.3096 -10.2046 4.1936 H 0 0 0 0 0 0 0.1850 -8.4303 2.8857 H 0 0 0 0 0 0 3.3090 -12.7360 2.6908 H 0 0 0 0 0 0 3.0639 0.8889 -0.4521 H 0 0 0 0 0 0 1.5573 1.6459 -0.9026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00958192 > 2_S_31_4_1_3 > 16_S_13_19_18_17 > 2.30635 > 6.57533e-05 > 1 > 2_S_31_4_1_3 > 16_S_13_19_18_17 > 2_S_31_4_1_3 > 16_S_13_19_18_17 > ZINC00958192-906 $$$$ ZINC00958208 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.5342 4.9219 -5.6858 C 0 0 0 0 0 0 -6.1795 5.0879 -4.2447 C 0 0 0 0 0 0 -4.9226 5.2096 -3.7003 C 0 0 0 0 0 0 -4.9743 5.3558 -2.2728 C 0 0 0 0 0 0 -6.2462 5.3245 -1.7601 C 0 0 0 0 0 0 -7.4253 5.1347 -3.0238 S 0 0 0 0 0 0 -6.6341 5.4209 -0.4417 N 0 0 0 0 0 0 -5.6369 5.5726 0.3828 C 0 0 0 0 0 0 -4.2755 5.6560 0.0036 N 0 0 0 0 0 0 -3.8678 5.5338 -1.2853 C 0 0 0 0 0 0 -2.6733 5.5405 -1.5948 O 0 0 0 0 0 0 -3.2999 5.9295 1.0677 C 0 0 0 0 0 0 -2.9302 4.6310 1.7730 C 0 0 0 0 0 0 -3.4343 4.3634 2.8604 O 0 0 0 0 0 0 -2.0805 3.8343 1.1107 N 0 0 0 0 0 0 -1.6297 2.6402 1.5654 N 0 0 0 0 0 0 -0.8269 1.9367 0.8408 C 0 0 0 0 0 0 -0.2267 2.3311 -0.4509 C 0 0 0 0 0 0 0.3193 3.6185 -0.6686 C 0 0 0 0 0 0 0.8880 3.9539 -1.9125 C 0 0 0 0 0 0 0.9359 2.9969 -2.9439 C 0 0 0 0 0 0 0.4132 1.7085 -2.7306 C 0 0 0 0 0 0 -0.1633 1.3768 -1.4889 C 0 0 0 0 0 0 1.4897 3.3067 -4.1493 O 0 0 0 0 0 0 -3.6694 5.1954 -4.4532 C 0 0 0 0 0 0 -2.8468 4.0499 -4.4427 C 0 0 0 0 0 0 -1.6560 4.0268 -5.1938 C 0 0 0 0 0 0 -1.2804 5.1502 -5.9553 C 0 0 0 0 0 0 -2.0988 6.2964 -5.9678 C 0 0 0 0 0 0 -3.2926 6.3172 -5.2201 C 0 0 0 0 0 0 -7.5788 4.6344 -5.8058 H 0 0 0 0 0 0 -6.3752 5.8520 -6.2313 H 0 0 0 0 0 0 -5.9193 4.1503 -6.1499 H 0 0 0 0 0 0 -5.8007 5.6534 1.4594 H 0 0 0 0 0 0 -3.7137 6.6246 1.8004 H 0 0 0 0 0 0 -2.3958 6.4154 0.6964 H 0 0 0 0 0 0 -1.7576 4.1060 0.1897 H 0 0 0 0 0 0 -0.5727 0.9414 1.2075 H 0 0 0 0 0 0 0.3195 4.3557 0.1212 H 0 0 0 0 0 0 1.2904 4.9453 -2.0602 H 0 0 0 0 0 0 0.4539 0.9735 -3.5215 H 0 0 0 0 0 0 -0.5626 0.3835 -1.3418 H 0 0 0 0 0 0 1.7444 4.2136 -4.2247 H 0 0 0 0 0 0 -3.1308 3.1862 -3.8596 H 0 0 0 0 0 0 -1.0296 3.1463 -5.1842 H 0 0 0 0 0 0 -0.3668 5.1288 -6.5315 H 0 0 0 0 0 0 -1.8142 7.1580 -6.5539 H 0 0 0 0 0 0 -3.9237 7.1939 -5.2357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00958208 > -7.06714 > 0.000112207 > 1 > ZINC00958208-907 $$$$ ZINC00958282 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.0802 -6.0336 -4.2227 C 0 0 0 0 0 0 4.9541 -4.9431 -4.0452 C 0 0 0 0 0 0 5.6890 -4.8142 -2.8524 C 0 0 0 0 0 0 5.5526 -5.7784 -1.8350 C 0 0 0 0 0 0 4.6772 -6.8674 -2.0120 C 0 0 0 0 0 0 3.9260 -6.9962 -3.2028 C 0 0 0 0 0 0 2.9900 -8.1190 -3.4038 C 0 0 0 0 0 0 2.0310 -8.4473 -2.6060 N 0 0 0 0 0 0 1.7943 -7.6838 -1.5113 N 0 0 0 0 0 0 0.7046 -7.7682 -0.7355 C 0 0 0 0 0 0 -0.1864 -8.6012 -0.8754 O 0 0 0 0 0 0 0.5756 -6.6900 0.3363 C 0 0 0 0 0 0 0.4321 -5.3697 -0.2975 N 0 0 0 0 0 0 -0.8630 -5.0062 -0.7437 C 0 0 0 0 0 0 -1.1723 -3.8690 -1.3004 N 0 0 0 0 0 0 -0.0974 -3.0195 -1.4470 C 0 0 0 0 0 0 1.2036 -3.2385 -1.0737 C 0 0 0 0 0 0 1.5014 -4.5426 -0.4203 C 0 0 0 0 0 0 2.6386 -4.8712 -0.0712 O 0 0 0 0 0 0 2.0889 -2.1606 -1.3942 C 0 0 0 0 0 0 1.4255 -1.1265 -2.0065 C 0 0 0 0 0 0 -0.2784 -1.4540 -2.1898 S 0 0 0 0 0 0 2.0508 0.1436 -2.4811 C 0 0 0 0 0 0 3.4570 0.3443 -1.8871 C 0 0 0 0 0 0 4.2695 -0.9661 -1.8934 C 0 0 0 0 0 0 3.5670 -2.0960 -1.1124 C 0 0 0 0 0 0 6.5262 -3.7516 -2.6905 O 0 0 0 0 0 0 3.5170 -6.1168 -5.1413 H 0 0 0 0 0 0 5.0589 -4.2021 -4.8248 H 0 0 0 0 0 0 6.1090 -5.6923 -0.9132 H 0 0 0 0 0 0 4.5858 -7.6058 -1.2278 H 0 0 0 0 0 0 3.1103 -8.7027 -4.3173 H 0 0 0 0 0 0 2.4629 -6.9421 -1.3438 H 0 0 0 0 0 0 1.4360 -6.7449 1.0053 H 0 0 0 0 0 0 -0.2895 -6.9112 0.9640 H 0 0 0 0 0 0 -1.6176 -5.7785 -0.5806 H 0 0 0 0 0 0 2.1184 0.1136 -3.5691 H 0 0 0 0 0 0 1.4141 0.9941 -2.2352 H 0 0 0 0 0 0 3.9845 1.1330 -2.4244 H 0 0 0 0 0 0 3.3610 0.6852 -0.8554 H 0 0 0 0 0 0 5.2723 -0.8043 -1.4975 H 0 0 0 0 0 0 4.4005 -1.2860 -2.9283 H 0 0 0 0 0 0 3.7198 -1.9411 -0.0441 H 0 0 0 0 0 0 4.0465 -3.0446 -1.3502 H 0 0 0 0 0 0 7.0036 -3.7612 -1.8753 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00958282 > -9.30967 > 0.000158264 > 1 > ZINC00958282-908 $$$$ ZINC00958283 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.7437 0.0273 0.6533 C 0 0 0 0 0 0 -6.0794 -0.4204 0.6375 C 0 0 0 0 0 0 -6.8654 -0.2457 -0.5179 C 0 0 0 0 0 0 -6.3149 0.3752 -1.6539 C 0 0 0 0 0 0 -4.9792 0.8224 -1.6378 C 0 0 0 0 0 0 -4.1821 0.6528 -0.4847 C 0 0 0 0 0 0 -2.7899 1.1295 -0.4957 C 0 0 0 0 0 0 -2.0174 1.0071 0.5242 N 0 0 0 0 0 0 -0.7546 1.4788 0.4062 N 0 0 0 0 0 0 0.1763 1.3700 1.3644 C 0 0 0 0 0 0 -0.0091 0.8275 2.4516 O 0 0 0 0 0 0 1.5497 1.9472 1.0407 C 0 0 0 0 0 0 2.4429 0.8884 0.5487 N 0 0 0 0 0 0 3.0217 0.0227 1.5116 C 0 0 0 0 0 0 3.8835 -0.9199 1.2510 N 0 0 0 0 0 0 4.1969 -1.0217 -0.0866 C 0 0 0 0 0 0 3.7124 -0.2663 -1.1234 C 0 0 0 0 0 0 2.7210 0.7901 -0.7759 C 0 0 0 0 0 0 2.1836 1.5055 -1.6264 O 0 0 0 0 0 0 4.2429 -0.6288 -2.4028 C 0 0 0 0 0 0 5.1304 -1.6718 -2.3046 C 0 0 0 0 0 0 5.3240 -2.2200 -0.6597 S 0 0 0 0 0 0 5.8594 -2.2988 -3.4464 C 0 0 0 0 0 0 5.2243 -1.9247 -4.7975 C 0 0 0 0 0 0 4.8628 -0.4271 -4.8570 C 0 0 0 0 0 0 3.8943 -0.0068 -3.7303 C 0 0 0 0 0 0 -8.1585 -0.6735 -0.5476 O 0 0 0 0 0 0 -4.1519 -0.1139 1.5471 H 0 0 0 0 0 0 -6.4864 -0.8953 1.5179 H 0 0 0 0 0 0 -6.9193 0.5080 -2.5396 H 0 0 0 0 0 0 -4.5740 1.2964 -2.5199 H 0 0 0 0 0 0 -2.4219 1.5981 -1.4102 H 0 0 0 0 0 0 -0.5144 1.9005 -0.4800 H 0 0 0 0 0 0 1.4522 2.7803 0.3424 H 0 0 0 0 0 0 1.9603 2.3897 1.9498 H 0 0 0 0 0 0 2.6842 0.2113 2.5327 H 0 0 0 0 0 0 6.8967 -1.9632 -3.4262 H 0 0 0 0 0 0 5.8834 -3.3830 -3.3302 H 0 0 0 0 0 0 5.8908 -2.1981 -5.6161 H 0 0 0 0 0 0 4.3120 -2.5068 -4.9350 H 0 0 0 0 0 0 5.7839 0.1490 -4.7597 H 0 0 0 0 0 0 4.4421 -0.1677 -5.8289 H 0 0 0 0 0 0 2.8807 -0.3011 -4.0042 H 0 0 0 0 0 0 3.8810 1.0810 -3.6561 H 0 0 0 0 0 0 -8.4444 -1.0822 0.2548 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00958283 > -12.5639 > 0.000115818 > 1 > ZINC00958283-909 $$$$ ZINC00958578 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5768 1.1867 -0.2447 C 0 0 0 0 0 0 1.2432 1.9154 -0.1294 C 0 0 0 0 0 0 0.0095 1.3304 -0.0666 C 0 0 0 0 0 0 -1.2719 2.1850 -0.0334 C 0 0 2 0 0 0 -1.8387 1.9364 -0.9322 H 0 0 0 0 0 0 -0.9433 3.5993 -0.1267 N 0 0 0 0 0 0 0.2745 4.1488 -0.1846 C 0 0 0 0 0 0 0.2789 5.4696 -0.2720 N 0 0 0 0 0 0 -1.0745 5.6493 -0.2593 C 0 0 0 0 0 0 -1.8680 4.5865 -0.1888 N 0 0 0 0 0 0 -1.7715 7.2608 -0.3668 S 0 0 0 0 0 0 -0.3571 8.3990 -0.3884 C 0 0 0 0 0 0 -0.8361 9.8387 -0.4699 C 0 0 0 0 0 0 -1.5733 10.2730 -1.5933 C 0 0 0 0 0 0 -2.0184 11.6067 -1.6797 C 0 0 0 0 0 0 -1.7261 12.5143 -0.6435 C 0 0 0 0 0 0 -0.9883 12.0863 0.4774 C 0 0 0 0 0 0 -0.5430 10.7534 0.5658 C 0 0 0 0 0 0 0.1715 10.3618 1.6477 F 0 0 0 0 0 0 1.3735 3.3031 -0.1480 N 0 0 0 0 0 0 -2.1567 1.9370 1.1885 C 0 0 0 0 0 0 -3.4859 1.5001 1.0405 C 0 0 0 0 0 0 -4.2545 1.2809 2.1960 C 0 0 0 0 0 0 -3.6645 1.5100 3.4505 C 0 0 0 0 0 0 -2.3931 1.9283 3.6010 N 0 0 0 0 0 0 -1.6651 2.1467 2.4906 C 0 0 0 0 0 0 -0.1689 -0.1207 -0.1345 C 0 0 0 0 0 0 -0.8877 -0.7073 -0.9343 O 0 0 0 0 0 0 0.4875 -0.8000 0.8019 N 0 0 0 0 0 0 2.5442 0.4477 -1.0470 H 0 0 0 0 0 0 3.3976 1.8694 -0.4686 H 0 0 0 0 0 0 2.8231 0.6740 0.6852 H 0 0 0 0 0 0 0.2455 8.2332 0.5050 H 0 0 0 0 0 0 0.2750 8.1757 -1.2480 H 0 0 0 0 0 0 -1.8048 9.5782 -2.3880 H 0 0 0 0 0 0 -2.5867 11.9317 -2.5397 H 0 0 0 0 0 0 -2.0678 13.5372 -0.7068 H 0 0 0 0 0 0 -0.7609 12.7781 1.2746 H 0 0 0 0 0 0 2.2819 3.7390 -0.2149 H 0 0 0 0 0 0 -3.9104 1.3315 0.0614 H 0 0 0 0 0 0 -5.2783 0.9453 2.1245 H 0 0 0 0 0 0 -4.2277 1.3495 4.3579 H 0 0 0 0 0 0 -0.6515 2.4863 2.6463 H 0 0 0 0 0 0 1.0526 -0.3151 1.4792 H 0 0 0 0 0 0 0.3744 -1.8007 0.8235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00958578 > 4_R_6_3_21_5 > -23.7647 > 5.36287e-05 > 1 > 4_R_6_3_21_5 > 4_R_6_3_21_5 > ZINC00958578-910 $$$$ ZINC00958579 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.4809 4.7905 0.5640 C 0 0 0 0 0 0 3.1099 3.3323 0.3213 C 0 0 0 0 0 0 3.9821 2.2834 0.2373 C 0 0 0 0 0 0 3.4715 0.8397 0.0694 C 0 0 1 0 0 0 3.7958 0.2870 0.9527 H 0 0 0 0 0 0 2.0168 0.8105 0.0713 N 0 0 0 0 0 0 1.1831 1.8530 0.1523 C 0 0 0 0 0 0 -0.1013 1.5330 0.1380 N 0 0 0 0 0 0 0.0573 0.1806 0.0386 C 0 0 0 0 0 0 1.2845 -0.3266 0.0073 N 0 0 0 0 0 0 -1.3376 -0.8897 -0.0159 S 0 0 0 0 0 0 -2.7869 0.2039 -0.0056 C 0 0 0 0 0 0 -4.0673 -0.6122 -0.0610 C 0 0 0 0 0 0 -4.3759 -1.5101 0.9843 C 0 0 0 0 0 0 -5.5625 -2.2682 0.9438 C 0 0 0 0 0 0 -6.4486 -2.1302 -0.1418 C 0 0 0 0 0 0 -6.1465 -1.2334 -1.1851 C 0 0 0 0 0 0 -4.9606 -0.4751 -1.1466 C 0 0 0 0 0 0 -4.6904 0.3876 -2.1552 F 0 0 0 0 0 0 1.7341 3.1230 0.2402 N 0 0 0 0 0 0 4.0034 0.1296 -1.1758 C 0 0 0 0 0 0 4.7429 -1.0623 -1.0664 C 0 0 0 0 0 0 5.2144 -1.6715 -2.2415 C 0 0 0 0 0 0 4.9252 -1.0665 -3.4762 C 0 0 0 0 0 0 4.2181 0.0742 -3.5897 N 0 0 0 0 0 0 3.7600 0.6475 -2.4617 C 0 0 0 0 0 0 5.4258 2.4552 0.4068 C 0 0 0 0 0 0 6.1204 1.8439 1.2094 O 0 0 0 0 0 0 5.9795 3.3207 -0.4379 N 0 0 0 0 0 0 2.6054 5.4047 0.7787 H 0 0 0 0 0 0 4.1546 4.8798 1.4178 H 0 0 0 0 0 0 3.9737 5.2183 -0.3091 H 0 0 0 0 0 0 -2.7785 0.8085 0.9014 H 0 0 0 0 0 0 -2.7193 0.8905 -0.8498 H 0 0 0 0 0 0 -3.6957 -1.6234 1.8164 H 0 0 0 0 0 0 -5.7904 -2.9576 1.7444 H 0 0 0 0 0 0 -7.3584 -2.7118 -0.1759 H 0 0 0 0 0 0 -6.8226 -1.1232 -2.0197 H 0 0 0 0 0 0 1.0855 3.8926 0.3222 H 0 0 0 0 0 0 4.9500 -1.5022 -0.1016 H 0 0 0 0 0 0 5.7857 -2.5868 -2.1997 H 0 0 0 0 0 0 5.2743 -1.5085 -4.3977 H 0 0 0 0 0 0 3.1925 1.5579 -2.5882 H 0 0 0 0 0 0 5.4135 3.7990 -1.1190 H 0 0 0 0 0 0 6.9769 3.4536 -0.3885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00958579 > 4_S_6_3_21_5 > -23.7647 > 5.6358e-05 > 1 > 4_S_6_3_21_5 > 4_S_6_3_21_5 > ZINC00958579-911 $$$$ ZINC00958589 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.6480 7.2358 -2.5789 C 0 0 0 0 0 0 -1.9525 6.7289 -1.3214 C 0 0 0 0 0 0 -0.8668 5.9010 -1.2818 C 0 0 0 0 0 0 -0.2122 5.5146 0.0541 C 0 0 1 0 0 0 0.8299 5.8354 0.0110 H 0 0 0 0 0 0 -0.8307 6.2420 1.1534 N 0 0 0 0 0 0 -1.8996 7.0418 1.0914 C 0 0 0 0 0 0 -2.2623 7.5688 2.2504 N 0 0 0 0 0 0 -1.2779 7.0084 3.0122 C 0 0 0 0 0 0 -0.3866 6.2122 2.4334 N 0 0 0 0 0 0 -1.1832 7.3258 4.7400 S 0 0 0 0 0 0 -2.5491 8.4672 5.0978 C 0 0 0 0 0 0 -2.5718 8.8216 6.5753 C 0 0 0 0 0 0 -2.7671 7.8088 7.5398 C 0 0 0 0 0 0 -2.7935 8.1283 8.9115 C 0 0 0 0 0 0 -2.6276 9.4638 9.3260 C 0 0 0 0 0 0 -2.4360 10.4778 8.3673 C 0 0 0 0 0 0 -2.4086 10.1603 6.9957 C 0 0 0 0 0 0 -2.2307 11.1497 6.0881 F 0 0 0 0 0 0 -2.4966 7.2416 -0.1452 N 0 0 0 0 0 0 -0.2643 4.0104 0.3173 C 0 0 0 0 0 0 0.9279 3.2623 0.3945 C 0 0 0 0 0 0 0.8798 1.8741 0.6244 C 0 0 0 0 0 0 -0.3519 1.2091 0.7827 C 0 0 0 0 0 0 -1.5491 1.9627 0.7032 C 0 0 0 0 0 0 -1.5032 3.3510 0.4703 C 0 0 0 0 0 0 -0.3030 -0.1497 1.0051 O 0 0 0 0 0 0 -1.5261 -0.8379 1.2192 C 0 0 0 0 0 0 -0.2151 5.4026 -2.4921 C 0 0 0 0 0 0 0.9744 5.5254 -2.7563 O 0 0 0 0 0 0 -1.0193 4.7314 -3.3109 N 0 0 0 0 0 0 -3.1908 6.4318 -3.0758 H 0 0 0 0 0 0 -3.3648 8.0279 -2.3584 H 0 0 0 0 0 0 -1.9205 7.6451 -3.2819 H 0 0 0 0 0 0 -2.4378 9.3583 4.4795 H 0 0 0 0 0 0 -3.4940 7.9998 4.8205 H 0 0 0 0 0 0 -2.8887 6.7818 7.2264 H 0 0 0 0 0 0 -2.9378 7.3477 9.6450 H 0 0 0 0 0 0 -2.6458 9.7110 10.3775 H 0 0 0 0 0 0 -2.3088 11.5036 8.6795 H 0 0 0 0 0 0 -3.2773 7.8811 -0.1710 H 0 0 0 0 0 0 1.8858 3.7480 0.2753 H 0 0 0 0 0 0 1.7993 1.3103 0.6823 H 0 0 0 0 0 0 -2.5163 1.4990 0.8187 H 0 0 0 0 0 0 -2.4253 3.9109 0.4146 H 0 0 0 0 0 0 -1.3180 -1.8919 1.4027 H 0 0 0 0 0 0 -2.0547 -0.4497 2.0909 H 0 0 0 0 0 0 -2.1753 -0.7776 0.3448 H 0 0 0 0 0 0 -1.9877 4.5997 -3.0721 H 0 0 0 0 0 0 -0.6158 4.3340 -4.1437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00958589 > 4_S_6_3_21_5 > 5.18296 > 0.000134511 > 1 > 4_S_6_3_21_5 > 4_S_6_3_21_5 > ZINC00958589-912 $$$$ ZINC00959019 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.3365 5.9208 -0.2561 C 0 0 0 0 0 0 -5.4566 4.6742 -0.3641 C 0 0 0 0 0 0 -4.2675 4.9015 0.3780 O 0 0 0 0 0 0 -3.3146 3.9070 0.4090 C 0 0 0 0 0 0 -2.1375 4.1753 1.1336 C 0 0 0 0 0 0 -1.1086 3.2189 1.2208 C 0 0 0 0 0 0 -1.2401 1.9695 0.5768 C 0 0 0 0 0 0 -2.4189 1.6925 -0.1458 C 0 0 0 0 0 0 -3.4473 2.6512 -0.2326 C 0 0 0 0 0 0 -0.2821 1.0239 0.6533 N 0 0 0 0 0 0 1.1012 1.0642 0.7018 C 0 0 0 0 0 0 1.8412 2.1146 0.7385 N 0 0 0 0 0 0 3.1788 1.7525 0.7733 C 0 0 0 0 0 0 4.1192 2.5422 0.8420 O 0 0 0 0 0 0 3.4491 0.2316 0.7516 C 0 0 2 0 0 0 3.9643 -0.0194 -0.1774 H 0 0 0 0 0 0 1.8351 -0.5533 0.7108 S 0 0 0 0 0 0 4.2612 -0.2159 1.9864 C 0 0 0 0 0 0 5.7645 -0.1768 1.7195 C 0 0 0 0 0 0 6.2584 -1.0274 0.9840 O 0 0 0 0 0 0 6.4504 0.8165 2.3113 N 0 0 0 0 0 0 7.8402 1.1021 2.2434 C 0 0 0 0 0 0 8.2470 2.4235 2.5203 C 0 0 0 0 0 0 9.6103 2.7757 2.4932 C 0 0 0 0 0 0 10.5966 1.8037 2.1962 C 0 0 0 0 0 0 10.1868 0.4826 1.9334 C 0 0 0 0 0 0 8.8247 0.1277 1.9585 C 0 0 0 0 0 0 11.9494 2.0587 2.1489 O 0 0 0 0 0 0 12.3895 3.3882 2.3831 C 0 0 0 0 0 0 -5.8226 6.7956 -0.6550 H 0 0 0 0 0 0 -7.2651 5.7937 -0.8123 H 0 0 0 0 0 0 -6.5925 6.1279 0.7832 H 0 0 0 0 0 0 -5.2210 4.4813 -1.4119 H 0 0 0 0 0 0 -5.9936 3.8109 0.0320 H 0 0 0 0 0 0 -2.0224 5.1286 1.6279 H 0 0 0 0 0 0 -0.2193 3.4561 1.7865 H 0 0 0 0 0 0 -2.5474 0.7461 -0.6502 H 0 0 0 0 0 0 -4.3293 2.3983 -0.8000 H 0 0 0 0 0 0 -0.6759 0.1058 0.5201 H 0 0 0 0 0 0 4.0051 0.3721 2.8690 H 0 0 0 0 0 0 4.0140 -1.2486 2.2340 H 0 0 0 0 0 0 5.8915 1.5006 2.7962 H 0 0 0 0 0 0 7.5154 3.1853 2.7468 H 0 0 0 0 0 0 9.8734 3.8005 2.7040 H 0 0 0 0 0 0 10.9286 -0.2700 1.7102 H 0 0 0 0 0 0 8.5588 -0.9002 1.7617 H 0 0 0 0 0 0 11.9755 4.0805 1.6488 H 0 0 0 0 0 0 12.1261 3.7241 3.3869 H 0 0 0 0 0 0 13.4754 3.4277 2.2972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00959019 > 15_R_17_13_18_16 > -14.9202 > 0.000111858 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC00959019-913 $$$$ ZINC00959817 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -9.2023 8.1331 -3.4910 C 0 0 0 0 0 0 -9.9632 8.8023 -2.5129 C 0 0 0 0 0 0 -9.6603 8.6309 -1.1480 C 0 0 0 0 0 0 -8.5983 7.7925 -0.7589 C 0 0 0 0 0 0 -7.8322 7.1212 -1.7365 C 0 0 0 0 0 0 -8.1390 7.2939 -3.1036 C 0 0 0 0 0 0 -6.6880 6.2132 -1.3258 C 0 0 0 0 0 0 -7.2067 4.4780 -1.4440 S 0 0 0 0 0 0 -5.6809 3.6363 -0.9473 C 0 0 0 0 0 0 -5.8675 2.2540 -0.9554 N 0 0 0 0 0 0 -6.7626 1.8794 -1.2234 H 0 0 0 0 0 0 -4.9131 1.3570 -0.6350 C 0 0 0 0 0 0 -5.1516 0.1534 -0.7121 O 0 0 0 0 0 0 -3.6277 1.9424 -0.2243 C 0 0 0 0 0 0 -3.4954 3.2916 -0.2673 C 0 0 0 0 0 0 -4.5341 4.1501 -0.6256 N 0 0 0 0 0 0 -2.3035 3.9382 0.0054 N 0 0 0 0 0 0 -1.1267 3.2055 0.0936 C 0 0 0 0 0 0 -1.1402 1.8490 0.1529 C 0 0 0 0 0 0 -2.4513 1.0432 0.1784 C 0 0 1 0 0 0 -2.3720 0.2663 -0.5844 H 0 0 0 0 0 0 -2.6868 0.3854 1.5394 C 0 0 0 0 0 0 -2.7773 -1.0145 1.6531 C 0 0 0 0 0 0 -2.9933 -1.5742 2.9233 C 0 0 0 0 0 0 -3.1090 -0.7127 4.0267 C 0 0 0 0 0 0 -3.0238 0.6277 3.9292 N 0 0 0 0 0 0 -2.8171 1.1588 2.7097 C 0 0 0 0 0 0 0.1389 1.0878 0.1221 C 0 0 0 0 0 0 0.1985 -0.1412 0.1253 O 0 0 0 0 0 0 1.4507 1.8708 0.0211 C 0 0 0 0 0 0 1.3365 3.2629 0.6600 C 0 0 0 0 0 0 0.1421 4.0455 0.0956 C 0 0 0 0 0 0 -8.3179 7.6363 0.5565 F 0 0 0 0 0 0 -9.4357 8.2620 -4.5386 H 0 0 0 0 0 0 -10.7797 9.4455 -2.8080 H 0 0 0 0 0 0 -10.2417 9.1406 -0.3939 H 0 0 0 0 0 0 -7.5619 6.7794 -3.8585 H 0 0 0 0 0 0 -6.3653 6.4290 -0.3065 H 0 0 0 0 0 0 -5.8301 6.3842 -1.9766 H 0 0 0 0 0 0 -2.2743 4.9466 -0.0484 H 0 0 0 0 0 0 -2.6827 -1.6493 0.7840 H 0 0 0 0 0 0 -3.0679 -2.6435 3.0500 H 0 0 0 0 0 0 -3.2749 -1.1115 5.0165 H 0 0 0 0 0 0 -2.7539 2.2363 2.6667 H 0 0 0 0 0 0 2.2438 1.2971 0.5012 H 0 0 0 0 0 0 1.7130 1.9584 -1.0330 H 0 0 0 0 0 0 1.2227 3.1536 1.7401 H 0 0 0 0 0 0 2.2591 3.8229 0.5049 H 0 0 0 0 0 0 -0.0077 4.9643 0.6649 H 0 0 0 0 0 0 0.3553 4.3406 -0.9331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC00959817 > 20_R_14_19_22_21 > -13.5353 > 7.19678e-05 > 1 > 20_R_14_19_22_21 > 20_R_14_19_22_21 > ZINC00959817-914 $$$$ ZINC00959817 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -9.4449 7.8336 -3.4151 C 0 0 0 0 0 0 -9.6417 8.9822 -2.6244 C 0 0 0 0 0 0 -8.8591 9.1837 -1.4708 C 0 0 0 0 0 0 -7.8813 8.2389 -1.1056 C 0 0 0 0 0 0 -7.6821 7.0843 -1.8940 C 0 0 0 0 0 0 -8.4667 6.8874 -3.0514 C 0 0 0 0 0 0 -6.6287 6.0619 -1.5073 C 0 0 0 0 0 0 -7.4158 4.4749 -1.0953 S 0 0 0 0 0 0 -6.0173 3.3497 -0.7639 C 0 0 0 0 0 0 -6.0893 2.0619 -0.8810 N 0 0 0 0 0 0 -4.8909 4.9987 -0.1452 H 0 0 0 0 0 0 -4.9716 1.2659 -0.6061 C 0 0 0 0 0 0 -5.0257 0.0445 -0.7448 O 0 0 0 0 0 0 -3.7363 1.9430 -0.1561 C 0 0 0 0 0 0 -3.7149 3.3018 -0.0729 C 0 0 0 0 0 0 -4.8686 4.0163 -0.3585 N 0 0 0 0 0 0 -2.5350 3.9539 0.2807 N 0 0 0 0 0 0 -1.3136 3.2954 0.2717 C 0 0 0 0 0 0 -1.2419 1.9473 0.1921 C 0 0 0 0 0 0 -2.5023 1.0800 0.1607 C 0 0 1 0 0 0 -2.3846 0.3766 -0.6660 H 0 0 0 0 0 0 -2.6744 0.2948 1.4627 C 0 0 0 0 0 0 -2.5226 -1.1045 1.4829 C 0 0 0 0 0 0 -2.6831 -1.7820 2.7029 C 0 0 0 0 0 0 -2.9848 -1.0339 3.8528 C 0 0 0 0 0 0 -3.1263 0.3052 3.8461 N 0 0 0 0 0 0 -2.9772 0.9487 2.6734 C 0 0 0 0 0 0 0.0783 1.2711 0.0636 C 0 0 0 0 0 0 0.2101 0.0540 -0.0590 O 0 0 0 0 0 0 1.3383 2.1398 0.0231 C 0 0 0 0 0 0 1.1537 3.4499 0.8038 C 0 0 0 0 0 0 -0.0990 4.2098 0.3436 C 0 0 0 0 0 0 -7.1299 8.4490 0.0018 F 0 0 0 0 0 0 -10.0469 7.6758 -4.2991 H 0 0 0 0 0 0 -10.3931 9.7077 -2.9012 H 0 0 0 0 0 0 -9.0065 10.0633 -0.8617 H 0 0 0 0 0 0 -8.3252 6.0047 -3.6591 H 0 0 0 0 0 0 -6.0491 6.4209 -0.6581 H 0 0 0 0 0 0 -5.9416 5.9202 -2.3422 H 0 0 0 0 0 0 -2.5141 4.9592 0.3680 H 0 0 0 0 0 0 -2.2842 -1.6500 0.5813 H 0 0 0 0 0 0 -2.5750 -2.8546 2.7574 H 0 0 0 0 0 0 -3.1126 -1.5245 4.8064 H 0 0 0 0 0 0 -3.0967 2.0218 2.7043 H 0 0 0 0 0 0 2.1746 1.5705 0.4294 H 0 0 0 0 0 0 1.5720 2.3501 -1.0203 H 0 0 0 0 0 0 1.0721 3.2236 1.8686 H 0 0 0 0 0 0 2.0370 4.0794 0.6923 H 0 0 0 0 0 0 -0.2906 5.0531 1.0090 H 0 0 0 0 0 0 0.0745 4.6227 -0.6516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC00959817 > 20_R_14_19_22_21 > 17.6882 > 7.78167e-05 > 1 > 20_R_14_19_22_21 > 20_R_14_19_22_21 > ZINC00959817-915 $$$$ ZINC00959817 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -9.2943 7.9160 -3.4126 C 0 0 0 0 0 0 -9.6731 8.9305 -2.5126 C 0 0 0 0 0 0 -9.0482 9.0215 -1.2537 C 0 0 0 0 0 0 -8.0468 8.1002 -0.8914 C 0 0 0 0 0 0 -7.6659 7.0783 -1.7893 C 0 0 0 0 0 0 -8.2922 6.9937 -3.0523 C 0 0 0 0 0 0 -6.5820 6.0819 -1.4109 C 0 0 0 0 0 0 -7.2372 4.3855 -1.4421 S 0 0 0 0 0 0 -5.8171 3.4218 -0.9606 C 0 0 0 0 0 0 -6.0261 2.1173 -0.8739 N 0 0 0 0 0 0 -4.6074 -0.3437 0.2675 H 0 0 0 0 0 0 -4.9877 1.3563 -0.5125 C 0 0 0 0 0 0 -5.1917 0.0175 -0.3816 O 0 0 0 0 0 0 -3.7258 1.9132 -0.2476 C 0 0 0 0 0 0 -3.6407 3.3107 -0.3855 C 0 0 0 0 0 0 -4.6793 4.0713 -0.7382 N 0 0 0 0 0 0 -2.4747 3.9435 -0.1763 N 0 0 0 0 0 0 -1.2649 3.2915 0.0212 C 0 0 0 0 0 0 -1.2085 1.9440 0.1510 C 0 0 0 0 0 0 -2.4850 1.0896 0.1378 C 0 0 1 0 0 0 -2.3504 0.3711 -0.6730 H 0 0 0 0 0 0 -2.7007 0.3003 1.4339 C 0 0 0 0 0 0 -2.5033 -1.0957 1.4705 C 0 0 0 0 0 0 -2.7015 -1.7752 2.6830 C 0 0 0 0 0 0 -3.0601 -1.0336 3.8209 C 0 0 0 0 0 0 -3.2266 0.3019 3.8025 N 0 0 0 0 0 0 -3.0379 0.9513 2.6395 C 0 0 0 0 0 0 0.1125 1.2539 0.2318 C 0 0 0 0 0 0 0.2367 0.0303 0.2713 O 0 0 0 0 0 0 1.3842 2.1063 0.1929 C 0 0 0 0 0 0 1.1453 3.5218 0.7405 C 0 0 0 0 0 0 -0.0459 4.2021 0.0509 C 0 0 0 0 0 0 -7.4507 8.2088 0.3199 F 0 0 0 0 0 0 -9.7740 7.8422 -4.3783 H 0 0 0 0 0 0 -10.4427 9.6377 -2.7862 H 0 0 0 0 0 0 -9.3342 9.7981 -0.5601 H 0 0 0 0 0 0 -8.0092 6.2135 -3.7444 H 0 0 0 0 0 0 -6.1875 6.2934 -0.4168 H 0 0 0 0 0 0 -5.7535 6.1665 -2.1141 H 0 0 0 0 0 0 -2.4995 4.9462 -0.2873 H 0 0 0 0 0 0 -2.2066 -1.6392 0.5847 H 0 0 0 0 0 0 -2.5645 -2.8446 2.7481 H 0 0 0 0 0 0 -3.2138 -1.5249 4.7704 H 0 0 0 0 0 0 -3.1734 2.0228 2.6654 H 0 0 0 0 0 0 2.1652 1.6052 0.7652 H 0 0 0 0 0 0 1.7277 2.1548 -0.8403 H 0 0 0 0 0 0 0.9604 3.4652 1.8147 H 0 0 0 0 0 0 2.0442 4.1267 0.6173 H 0 0 0 0 0 0 -0.2812 5.1437 0.5501 H 0 0 0 0 0 0 0.2226 4.4477 -0.9781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC00959817 > 20_S_19_14_22_21 > -90.3513 > 8.4368e-05 > 1 > 20_S_19_14_22_21 > 20_S_19_14_22_21 > ZINC00959817-916 $$$$ ZINC00959917 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.8701 4.8887 -1.5577 C 0 0 0 0 0 0 -8.2535 3.9027 -2.5243 C 0 0 0 0 0 0 -8.8408 2.6537 -2.7719 C 0 0 0 0 0 0 -8.1736 1.8204 -3.6824 C 0 0 0 0 0 0 -7.0399 2.2009 -4.2860 N 0 0 0 0 0 0 -6.5690 3.3923 -3.9483 C 0 0 0 0 0 0 -7.1148 4.2801 -3.1237 N 0 0 0 0 0 0 -5.0670 3.8967 -4.7468 S 0 0 0 0 0 0 -4.0558 4.3544 -3.3641 C 0 0 0 0 0 0 -3.2229 5.3774 -3.1981 C 0 0 0 0 0 0 -2.7204 5.2753 -1.8377 C 0 0 0 0 0 0 -1.9491 6.0374 -1.2534 O 0 0 0 0 0 0 -3.2800 4.1678 -1.3108 N 0 0 0 0 0 0 -4.0793 3.5261 -2.1813 C 0 0 0 0 0 0 -4.6485 2.4508 -1.9851 O 0 0 0 0 0 0 -2.8852 3.6079 -0.0169 C 0 0 0 0 0 0 -1.5993 2.8024 -0.1031 C 0 0 0 0 0 0 -1.6416 1.4445 -0.4820 C 0 0 0 0 0 0 -0.4497 0.7011 -0.5827 C 0 0 0 0 0 0 0.7884 1.3141 -0.3086 C 0 0 0 0 0 0 0.8343 2.6718 0.0631 C 0 0 0 0 0 0 -0.3574 3.4155 0.1639 C 0 0 0 0 0 0 -2.9636 6.4070 -4.1037 N 0 0 0 0 0 0 -1.8133 7.0759 -4.3315 C 0 0 0 0 0 0 -0.5461 6.5905 -3.9315 C 0 0 0 0 0 0 0.6231 7.3203 -4.2192 C 0 0 0 0 0 0 0.5376 8.5366 -4.9225 C 0 0 0 0 0 0 -0.7159 9.0174 -5.3404 C 0 0 0 0 0 0 -1.8843 8.2876 -5.0499 C 0 0 0 0 0 0 1.6611 9.2526 -5.2079 O 0 0 0 0 0 0 -8.6960 0.4446 -4.0299 C 0 0 0 0 0 0 -8.4853 4.7159 -0.5528 H 0 0 0 0 0 0 -8.6330 5.9134 -1.8452 H 0 0 0 0 0 0 -9.9546 4.7845 -1.5370 H 0 0 0 0 0 0 -9.7530 2.3456 -2.2816 H 0 0 0 0 0 0 -3.6792 2.9750 0.3839 H 0 0 0 0 0 0 -2.7609 4.4128 0.7098 H 0 0 0 0 0 0 -2.5894 0.9721 -0.7008 H 0 0 0 0 0 0 -0.4864 -0.3390 -0.8724 H 0 0 0 0 0 0 1.7026 0.7437 -0.3864 H 0 0 0 0 0 0 1.7835 3.1449 0.2687 H 0 0 0 0 0 0 -0.3166 4.4606 0.4384 H 0 0 0 0 0 0 -3.7042 6.6024 -4.7609 H 0 0 0 0 0 0 -0.4483 5.6537 -3.4048 H 0 0 0 0 0 0 1.5773 6.9323 -3.8961 H 0 0 0 0 0 0 -0.7816 9.9489 -5.8832 H 0 0 0 0 0 0 -2.8368 8.6771 -5.3771 H 0 0 0 0 0 0 2.4526 8.8725 -4.8595 H 0 0 0 0 0 0 -8.1922 -0.3083 -3.4239 H 0 0 0 0 0 0 -9.7683 0.3756 -3.8493 H 0 0 0 0 0 0 -8.5122 0.2183 -5.0806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00959917 > -111.942 > 7.09314e-05 > 1 > ZINC00959917-917 $$$$ ZINC00959968 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.9281 -0.8892 -2.3145 C 0 0 0 0 0 0 -5.4811 -0.3030 -1.1144 C 0 0 0 0 0 0 -4.3094 0.4783 -1.1054 C 0 0 0 0 0 0 -3.5789 0.6723 -2.2962 C 0 0 0 0 0 0 -4.0323 0.0893 -3.4978 C 0 0 0 0 0 0 -5.2042 -0.6917 -3.5064 C 0 0 0 0 0 0 -2.3283 1.5353 -2.2893 C 0 0 0 0 0 0 -2.6315 2.9504 -2.5108 N 0 0 0 0 0 0 -2.8470 3.4817 -3.7269 C 0 0 0 0 0 0 -2.6635 2.9114 -4.8027 O 0 0 0 0 0 0 -3.3149 4.8377 -3.4976 C 0 0 0 0 0 0 -3.3263 5.0300 -2.1779 C 0 0 0 0 0 0 -2.9210 3.8109 -1.5208 C 0 0 0 0 0 0 -2.8501 3.5827 -0.3122 O 0 0 0 0 0 0 -3.7641 6.4965 -1.3752 Cl 0 0 0 0 0 0 -3.6126 5.7782 -4.4871 N 0 0 0 0 0 0 -4.2342 5.6026 -5.6728 C 0 0 0 0 0 0 -5.0413 4.4785 -5.9632 C 0 0 0 0 0 0 -5.6939 4.3711 -7.2055 C 0 0 0 0 0 0 -5.5506 5.3866 -8.1695 C 0 0 0 0 0 0 -4.7466 6.5160 -7.8933 C 0 0 0 0 0 0 -4.1107 6.6217 -6.6381 C 0 0 0 0 0 0 -4.5926 7.6228 -8.8930 C 0 0 0 0 0 0 -4.4436 8.7880 -8.5316 O 0 0 0 0 0 0 -4.5656 7.2381 -10.1748 N 0 0 0 0 0 0 -4.4033 8.1311 -11.3160 C 0 0 0 0 0 0 -5.7701 8.6354 -11.8249 C 0 0 0 0 0 0 -5.9256 8.1145 -13.2588 C 0 0 0 0 0 0 -4.9485 6.9465 -13.3694 C 0 0 0 0 0 0 -3.7725 7.3709 -12.4923 C 0 0 0 0 0 0 -6.8270 -1.4886 -2.3210 H 0 0 0 0 0 0 -6.0373 -0.4508 -0.2001 H 0 0 0 0 0 0 -3.9743 0.9322 -0.1828 H 0 0 0 0 0 0 -3.4851 0.2458 -4.4174 H 0 0 0 0 0 0 -5.5479 -1.1377 -4.4284 H 0 0 0 0 0 0 -1.8032 1.4017 -1.3416 H 0 0 0 0 0 0 -1.6384 1.1786 -3.0566 H 0 0 0 0 0 0 -3.4708 6.7454 -4.2334 H 0 0 0 0 0 0 -5.1841 3.6905 -5.2394 H 0 0 0 0 0 0 -6.3119 3.5095 -7.4128 H 0 0 0 0 0 0 -6.0747 5.2970 -9.1102 H 0 0 0 0 0 0 -3.5122 7.4979 -6.4304 H 0 0 0 0 0 0 -4.6445 6.2514 -10.3585 H 0 0 0 0 0 0 -3.7610 8.9700 -11.0370 H 0 0 0 0 0 0 -6.5871 8.2679 -11.2018 H 0 0 0 0 0 0 -5.8247 9.7248 -11.7984 H 0 0 0 0 0 0 -5.6386 8.8965 -13.9635 H 0 0 0 0 0 0 -6.9515 7.8257 -13.4904 H 0 0 0 0 0 0 -4.6532 6.7417 -14.3992 H 0 0 0 0 0 0 -5.4052 6.0412 -12.9669 H 0 0 0 0 0 0 -3.1353 8.0530 -13.0579 H 0 0 0 0 0 0 -3.1460 6.5313 -12.1874 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00959968 > 20.7647 > 8.86661e-05 > 1 > ZINC00959968-918 $$$$ ZINC00959969 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.4867 7.2123 4.9626 C 0 0 0 0 0 0 -7.1926 7.4368 3.6036 C 0 0 0 0 0 0 -6.9742 6.3457 2.7403 C 0 0 0 0 0 0 -7.0528 5.0264 3.2327 C 0 0 0 0 0 0 -7.3413 4.8047 4.5955 C 0 0 0 0 0 0 -7.5595 5.8961 5.4585 C 0 0 0 0 0 0 -6.7963 3.8497 2.3063 C 0 0 0 0 0 0 -5.3852 3.4611 2.2759 N 0 0 0 0 0 0 -4.4700 4.0494 1.4886 C 0 0 0 0 0 0 -4.6796 4.8921 0.6154 O 0 0 0 0 0 0 -3.1914 3.5043 1.8737 C 0 0 0 0 0 0 -3.4024 2.6719 2.9010 C 0 0 0 0 0 0 -4.8203 2.6372 3.1754 C 0 0 0 0 0 0 -5.4122 1.9966 4.0458 O 0 0 0 0 0 0 -2.2113 1.8337 3.8347 Cl 0 0 0 0 0 0 -2.0287 3.9338 1.2370 N 0 0 0 0 0 0 -0.9145 3.2387 0.9345 C 0 0 0 0 0 0 -0.8881 1.8272 0.8771 C 0 0 0 0 0 0 0.2943 1.1513 0.5224 C 0 0 0 0 0 0 1.4596 1.8793 0.2163 C 0 0 0 0 0 0 1.4464 3.2924 0.2667 C 0 0 0 0 0 0 0.2510 3.9599 0.6087 C 0 0 0 0 0 0 2.6660 4.0945 -0.0792 C 0 0 0 0 0 0 2.5709 5.2142 -0.5766 O 0 0 0 0 0 0 3.8345 3.5371 0.2475 N 0 0 0 0 0 0 5.1425 4.1313 0.0300 C 0 0 0 0 0 0 6.1339 3.0166 -0.3180 C 0 0 1 0 0 0 5.8652 2.5554 -1.2710 H 0 0 0 0 0 0 7.5989 3.4499 -0.3464 C 0 0 0 0 0 0 8.3581 2.2035 0.0929 C 0 0 0 0 0 0 7.2643 1.2128 0.4977 C 0 0 0 0 0 0 6.1113 2.0183 0.6907 O 0 0 0 0 0 0 -7.6536 8.0493 5.6249 H 0 0 0 0 0 0 -7.1322 8.4460 3.2228 H 0 0 0 0 0 0 -6.7404 6.5241 1.6997 H 0 0 0 0 0 0 -7.3903 3.7965 4.9835 H 0 0 0 0 0 0 -7.7807 5.7224 6.5016 H 0 0 0 0 0 0 -7.1367 4.1019 1.3002 H 0 0 0 0 0 0 -7.4121 3.0041 2.6185 H 0 0 0 0 0 0 -2.1408 4.8049 0.7304 H 0 0 0 0 0 0 -1.7731 1.2461 1.0864 H 0 0 0 0 0 0 0.3031 0.0719 0.4763 H 0 0 0 0 0 0 2.3537 1.3443 -0.0710 H 0 0 0 0 0 0 0.2436 5.0411 0.6296 H 0 0 0 0 0 0 3.8322 2.6334 0.6963 H 0 0 0 0 0 0 5.1186 4.8746 -0.7694 H 0 0 0 0 0 0 5.4430 4.6473 0.9425 H 0 0 0 0 0 0 7.9022 3.8065 -1.3313 H 0 0 0 0 0 0 7.7759 4.2543 0.3688 H 0 0 0 0 0 0 8.9830 1.7971 -0.7031 H 0 0 0 0 0 0 9.0047 2.4341 0.9404 H 0 0 0 0 0 0 7.0742 0.4991 -0.3057 H 0 0 0 0 0 0 7.5158 0.6517 1.3982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00959969 > 27_R_32_26_29_28 > 6.94518 > 7.64434e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC00959969-919 $$$$ ZINC00959975 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.0148 -1.2414 -2.2029 C 0 0 0 0 0 0 -4.6479 -0.5965 -1.1227 C 0 0 0 0 0 0 -4.2655 0.7093 -0.7592 C 0 0 0 0 0 0 -3.2458 1.3726 -1.4728 C 0 0 0 0 0 0 -2.6178 0.7268 -2.5583 C 0 0 0 0 0 0 -3.0007 -0.5789 -2.9215 C 0 0 0 0 0 0 -2.8509 2.7903 -1.0945 C 0 0 0 0 0 0 -3.6697 3.7932 -1.7781 N 0 0 0 0 0 0 -3.4481 4.1961 -3.0415 C 0 0 0 0 0 0 -2.4624 3.9135 -3.7226 O 0 0 0 0 0 0 -4.5863 5.0215 -3.4076 C 0 0 0 0 0 0 -5.3889 5.0743 -2.3438 C 0 0 0 0 0 0 -4.8320 4.2585 -1.2919 C 0 0 0 0 0 0 -5.3049 4.0216 -0.1792 O 0 0 0 0 0 0 -6.8661 5.9653 -2.2380 Cl 0 0 0 0 0 0 -4.7537 5.6975 -4.6193 N 0 0 0 0 0 0 -4.4622 5.2925 -5.8743 C 0 0 0 0 0 0 -4.2443 3.9388 -6.2206 C 0 0 0 0 0 0 -3.9520 3.5804 -7.5498 C 0 0 0 0 0 0 -3.8992 4.5671 -8.5516 C 0 0 0 0 0 0 -4.1657 5.9172 -8.2305 C 0 0 0 0 0 0 -4.4281 6.2699 -6.8896 C 0 0 0 0 0 0 -4.0907 6.9949 -9.2757 C 0 0 0 0 0 0 -3.4206 7.9984 -9.0358 O 0 0 0 0 0 0 -4.7574 6.8219 -10.4427 N 0 0 0 0 0 0 -5.8834 5.8998 -10.6564 C 0 0 0 0 0 0 -7.1560 6.6996 -10.9858 C 0 0 0 0 0 0 -6.9207 7.5497 -12.1004 O 0 0 0 0 0 0 -5.8822 8.4905 -11.8582 C 0 0 0 0 0 0 -4.5741 7.7364 -11.5771 C 0 0 0 0 0 0 -4.3080 -2.2434 -2.4811 H 0 0 0 0 0 0 -5.4280 -1.1025 -0.5725 H 0 0 0 0 0 0 -4.7594 1.2026 0.0668 H 0 0 0 0 0 0 -1.8448 1.2347 -3.1187 H 0 0 0 0 0 0 -2.5164 -1.0709 -3.7524 H 0 0 0 0 0 0 -2.9271 2.9093 -0.0120 H 0 0 0 0 0 0 -1.7967 2.9474 -1.3306 H 0 0 0 0 0 0 -5.2658 6.5659 -4.5677 H 0 0 0 0 0 0 -4.2888 3.1564 -5.4784 H 0 0 0 0 0 0 -3.7615 2.5459 -7.7965 H 0 0 0 0 0 0 -3.6555 4.2845 -9.5663 H 0 0 0 0 0 0 -4.5905 7.3112 -6.6481 H 0 0 0 0 0 0 -5.6393 5.2299 -11.4816 H 0 0 0 0 0 0 -6.1003 5.2661 -9.7978 H 0 0 0 0 0 0 -7.4770 7.2906 -10.1262 H 0 0 0 0 0 0 -7.9747 6.0211 -11.2270 H 0 0 0 0 0 0 -6.1461 9.1424 -11.0236 H 0 0 0 0 0 0 -5.7694 9.1266 -12.7365 H 0 0 0 0 0 0 -3.7643 8.4511 -11.4197 H 0 0 0 0 0 0 -4.2894 7.1533 -12.4536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00959975 > 29.7014 > 7.38835e-05 > 1 > ZINC00959975-920 $$$$ ZINC00960060 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.9677 -1.2451 -1.9414 C 0 0 0 0 0 0 -5.0281 -0.4793 -0.7608 C 0 0 0 0 0 0 -4.1488 0.6056 -0.5788 C 0 0 0 0 0 0 -3.2035 0.9255 -1.5755 C 0 0 0 0 0 0 -3.1495 0.1608 -2.7595 C 0 0 0 0 0 0 -4.0291 -0.9239 -2.9412 C 0 0 0 0 0 0 -2.2718 2.1111 -1.3877 C 0 0 0 0 0 0 -2.8676 3.3623 -1.8598 N 0 0 0 0 0 0 -2.8964 3.7284 -3.1532 C 0 0 0 0 0 0 -2.3000 3.1667 -4.0719 O 0 0 0 0 0 0 -3.7497 4.9021 -3.2218 C 0 0 0 0 0 0 -4.1482 5.1689 -1.9773 C 0 0 0 0 0 0 -3.6175 4.1650 -1.0869 C 0 0 0 0 0 0 -3.8028 4.0461 0.1252 O 0 0 0 0 0 0 -5.1500 6.4943 -1.5012 Cl 0 0 0 0 0 0 -4.0243 5.6496 -4.3702 N 0 0 0 0 0 0 -4.2720 5.2257 -5.6286 C 0 0 0 0 0 0 -4.6311 3.8941 -5.9415 C 0 0 0 0 0 0 -4.9043 3.5203 -7.2717 C 0 0 0 0 0 0 -4.8566 4.4769 -8.3102 C 0 0 0 0 0 0 -4.4896 5.8028 -7.9987 C 0 0 0 0 0 0 -4.2125 6.1757 -6.6688 C 0 0 0 0 0 0 -5.1170 4.0961 -9.7432 C 0 0 0 0 0 0 -4.3045 4.4234 -10.6075 O 0 0 0 0 0 0 -6.2606 3.4359 -10.0389 N 0 0 0 0 0 0 -7.3950 3.1903 -9.1449 C 0 0 0 0 0 0 -8.5795 2.8724 -10.0586 C 0 0 0 0 0 0 -7.9309 2.2831 -11.3038 C 0 0 0 0 0 0 -6.5884 3.0108 -11.3996 C 0 0 0 0 0 0 -5.6418 -2.0779 -2.0803 H 0 0 0 0 0 0 -5.7494 -0.7230 0.0058 H 0 0 0 0 0 0 -4.2035 1.1945 0.3266 H 0 0 0 0 0 0 -2.4367 0.4089 -3.5340 H 0 0 0 0 0 0 -3.9834 -1.5085 -3.8485 H 0 0 0 0 0 0 -1.9988 2.1918 -0.3338 H 0 0 0 0 0 0 -1.3357 1.9231 -1.9169 H 0 0 0 0 0 0 -4.1970 6.6328 -4.2208 H 0 0 0 0 0 0 -4.6998 3.1376 -5.1748 H 0 0 0 0 0 0 -5.1395 2.4889 -7.4891 H 0 0 0 0 0 0 -4.4180 6.5380 -8.7882 H 0 0 0 0 0 0 -3.9377 7.1996 -6.4617 H 0 0 0 0 0 0 -7.1761 2.3303 -8.5118 H 0 0 0 0 0 0 -7.6097 4.0444 -8.5001 H 0 0 0 0 0 0 -9.1019 3.7944 -10.3187 H 0 0 0 0 0 0 -9.3027 2.1987 -9.5972 H 0 0 0 0 0 0 -8.5422 2.4040 -12.1991 H 0 0 0 0 0 0 -7.7603 1.2151 -11.1592 H 0 0 0 0 0 0 -6.6732 3.8931 -12.0366 H 0 0 0 0 0 0 -5.8099 2.3710 -11.8190 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00960060 > 53.0029 > 6.74858e-05 > 1 > ZINC00960060-921 $$$$ ZINC00960061 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.2934 -0.6548 -2.1055 C 0 0 0 0 0 0 -5.8257 -0.0419 -0.9269 C 0 0 0 0 0 0 -4.5904 0.6344 -0.9266 C 0 0 0 0 0 0 -3.8172 0.6964 -2.1045 C 0 0 0 0 0 0 -4.2908 0.0871 -3.2851 C 0 0 0 0 0 0 -5.5263 -0.5890 -3.2849 C 0 0 0 0 0 0 -2.4960 1.4472 -2.1077 C 0 0 0 0 0 0 -2.6710 2.8740 -2.3859 N 0 0 0 0 0 0 -2.8491 3.3725 -3.6217 C 0 0 0 0 0 0 -2.7283 2.7443 -4.6739 O 0 0 0 0 0 0 -3.1907 4.7738 -3.4464 C 0 0 0 0 0 0 -3.1716 5.0199 -2.1357 C 0 0 0 0 0 0 -2.8718 3.7969 -1.4309 C 0 0 0 0 0 0 -2.8118 3.6127 -0.2143 O 0 0 0 0 0 0 -3.4681 6.5516 -1.3923 Cl 0 0 0 0 0 0 -3.4136 5.6972 -4.4716 N 0 0 0 0 0 0 -4.0482 5.5264 -5.6513 C 0 0 0 0 0 0 -4.9488 4.4641 -5.8963 C 0 0 0 0 0 0 -5.5984 4.3482 -7.1407 C 0 0 0 0 0 0 -5.3624 5.2960 -8.1623 C 0 0 0 0 0 0 -4.4938 6.3769 -7.9037 C 0 0 0 0 0 0 -3.8429 6.4903 -6.6596 C 0 0 0 0 0 0 -6.0526 5.1934 -9.4918 C 0 0 0 0 0 0 -6.3589 6.1986 -10.1292 O 0 0 0 0 0 0 -6.2429 3.9472 -9.9416 N 0 0 0 0 0 0 -6.8706 3.5986 -11.2106 C 0 0 0 0 0 0 -8.3964 3.4340 -11.0481 C 0 0 0 0 0 0 -8.7201 1.9731 -11.3840 C 0 0 0 0 0 0 -7.3978 1.2244 -11.2349 C 0 0 0 0 0 0 -6.3516 2.2369 -11.6962 C 0 0 0 0 0 0 -7.2409 -1.1740 -2.1050 H 0 0 0 0 0 0 -6.4144 -0.0892 -0.0222 H 0 0 0 0 0 0 -4.2386 1.1086 -0.0205 H 0 0 0 0 0 0 -3.7100 0.1431 -4.1954 H 0 0 0 0 0 0 -5.8854 -1.0561 -4.1904 H 0 0 0 0 0 0 -1.9976 1.3026 -1.1472 H 0 0 0 0 0 0 -1.8296 1.0046 -2.8504 H 0 0 0 0 0 0 -3.1915 6.6576 -4.2539 H 0 0 0 0 0 0 -5.1638 3.7286 -5.1361 H 0 0 0 0 0 0 -6.2887 3.5318 -7.2945 H 0 0 0 0 0 0 -4.3237 7.1220 -8.6687 H 0 0 0 0 0 0 -3.1761 7.3240 -6.4950 H 0 0 0 0 0 0 -5.9058 3.1958 -9.3622 H 0 0 0 0 0 0 -6.6410 4.3642 -11.9557 H 0 0 0 0 0 0 -8.7155 3.6647 -10.0303 H 0 0 0 0 0 0 -8.9396 4.1141 -11.7059 H 0 0 0 0 0 0 -9.0624 1.9044 -12.4178 H 0 0 0 0 0 0 -9.5074 1.5626 -10.7506 H 0 0 0 0 0 0 -7.3713 0.2992 -11.8119 H 0 0 0 0 0 0 -7.2319 0.9692 -10.1873 H 0 0 0 0 0 0 -6.3138 2.2372 -12.7869 H 0 0 0 0 0 0 -5.3468 1.9989 -11.3440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00960061 > 27.5188 > 8.92632e-05 > 1 > ZINC00960061-922 $$$$ ZINC00960062 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -14.4132 1.0529 2.4490 C 0 0 0 0 0 0 -14.4939 2.1124 1.5246 C 0 0 0 0 0 0 -14.0146 1.9401 0.2116 C 0 0 0 0 0 0 -13.4560 0.7062 -0.1820 C 0 0 0 0 0 0 -13.3707 -0.3511 0.7477 C 0 0 0 0 0 0 -13.8503 -0.1783 2.0606 C 0 0 0 0 0 0 -12.9200 0.5276 -1.5925 C 0 0 0 0 0 0 -11.5170 0.9284 -1.7110 N 0 0 0 0 0 0 -10.4869 0.1280 -1.3921 C 0 0 0 0 0 0 -10.5444 -1.0610 -1.0758 O 0 0 0 0 0 0 -9.2981 0.9390 -1.4834 C 0 0 0 0 0 0 -9.6830 2.1838 -1.7915 C 0 0 0 0 0 0 -11.1204 2.1930 -1.9373 C 0 0 0 0 0 0 -11.8529 3.1463 -2.2065 O 0 0 0 0 0 0 -8.6844 3.5914 -1.9095 Cl 0 0 0 0 0 0 -8.0525 0.3854 -1.1945 N 0 0 0 0 0 0 -6.8559 0.6416 -1.7595 C 0 0 0 0 0 0 -6.7261 1.2572 -3.0245 C 0 0 0 0 0 0 -5.4519 1.4783 -3.5823 C 0 0 0 0 0 0 -4.2864 1.0886 -2.8891 C 0 0 0 0 0 0 -4.4184 0.4432 -1.6379 C 0 0 0 0 0 0 -5.6938 0.2214 -1.0815 C 0 0 0 0 0 0 -2.9375 1.3201 -3.5086 C 0 0 0 0 0 0 -2.7900 1.3326 -4.7286 O 0 0 0 0 0 0 -1.9452 1.5682 -2.6503 N 0 0 0 0 0 0 -0.5641 1.8385 -3.0121 C 0 0 0 0 0 0 0.3500 1.2012 -1.9610 C 0 0 1 0 0 0 0.2537 0.1135 -1.9857 H 0 0 0 0 0 0 1.8226 1.5938 -2.0723 C 0 0 0 0 0 0 2.3195 1.5651 -0.6316 C 0 0 0 0 0 0 1.0601 1.3189 0.2019 C 0 0 0 0 0 0 -0.0103 1.6585 -0.6665 O 0 0 0 0 0 0 -14.7808 1.1855 3.4562 H 0 0 0 0 0 0 -14.9219 3.0587 1.8221 H 0 0 0 0 0 0 -14.0723 2.7594 -0.4919 H 0 0 0 0 0 0 -12.9318 -1.2956 0.4573 H 0 0 0 0 0 0 -13.7842 -0.9905 2.7699 H 0 0 0 0 0 0 -13.5358 1.1022 -2.2872 H 0 0 0 0 0 0 -13.0368 -0.5150 -1.8941 H 0 0 0 0 0 0 -8.1107 -0.4906 -0.6882 H 0 0 0 0 0 0 -7.5951 1.5557 -3.5905 H 0 0 0 0 0 0 -5.3667 1.9485 -4.5524 H 0 0 0 0 0 0 -3.5459 0.1037 -1.0989 H 0 0 0 0 0 0 -5.7697 -0.2703 -0.1224 H 0 0 0 0 0 0 -2.1517 1.5867 -1.6630 H 0 0 0 0 0 0 -0.4219 2.9191 -3.0465 H 0 0 0 0 0 0 -0.3238 1.4489 -4.0034 H 0 0 0 0 0 0 2.3780 0.9207 -2.7261 H 0 0 0 0 0 0 1.9224 2.6041 -2.4712 H 0 0 0 0 0 0 3.0620 0.7840 -0.4648 H 0 0 0 0 0 0 2.7756 2.5208 -0.3705 H 0 0 0 0 0 0 0.9798 0.2659 0.4772 H 0 0 0 0 0 0 1.0373 1.9121 1.1167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00960062 > 27_R_32_26_29_28 > 13.9064 > 0.00010956 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC00960062-923 $$$$ ZINC00960063 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1632 8.9942 -2.4680 C 0 0 0 0 0 0 0.2367 8.3321 -3.7090 C 0 0 0 0 0 0 0.1475 6.9277 -3.7647 C 0 0 0 0 0 0 -0.0124 6.1809 -2.5788 C 0 0 0 0 0 0 -0.0924 6.8469 -1.3382 C 0 0 0 0 0 0 -0.0027 8.2513 -1.2829 C 0 0 0 0 0 0 -0.1340 4.6674 -2.6386 C 0 0 0 0 0 0 -1.5270 4.2282 -2.7404 N 0 0 0 0 0 0 -2.2208 4.2229 -3.8920 C 0 0 0 0 0 0 -1.7522 4.4194 -5.0135 O 0 0 0 0 0 0 -3.5976 3.9301 -3.5325 C 0 0 0 0 0 0 -3.6287 3.7593 -2.2102 C 0 0 0 0 0 0 -2.3071 3.9819 -1.6752 C 0 0 0 0 0 0 -1.9475 3.9600 -0.4970 O 0 0 0 0 0 0 -5.0251 3.3493 -1.2783 Cl 0 0 0 0 0 0 -4.6620 3.7784 -4.4252 N 0 0 0 0 0 0 -4.9435 4.4796 -5.5446 C 0 0 0 0 0 0 -4.3984 5.7563 -5.8137 C 0 0 0 0 0 0 -4.7483 6.4520 -6.9874 C 0 0 0 0 0 0 -5.6537 5.8851 -7.9132 C 0 0 0 0 0 0 -6.2236 4.6267 -7.6267 C 0 0 0 0 0 0 -5.8716 3.9313 -6.4533 C 0 0 0 0 0 0 -6.0491 6.6171 -9.1638 C 0 0 0 0 0 0 -7.1612 6.4674 -9.6656 O 0 0 0 0 0 0 -5.0971 7.3775 -9.7101 N 0 0 0 0 0 0 -5.2380 8.1671 -10.9216 C 0 0 0 0 0 0 -4.4556 9.4726 -10.7479 C 0 0 2 0 0 0 -4.8971 10.0755 -9.9514 H 0 0 0 0 0 0 -4.3193 10.3101 -12.0182 C 0 0 0 0 0 0 -2.9823 11.0208 -11.8447 C 0 0 0 0 0 0 -2.3716 10.3855 -10.5931 C 0 0 0 0 0 0 -3.1081 9.1861 -10.4072 O 0 0 0 0 0 0 0.2321 10.0715 -2.4251 H 0 0 0 0 0 0 0.3603 8.9006 -4.6192 H 0 0 0 0 0 0 0.1949 6.4247 -4.7208 H 0 0 0 0 0 0 -0.2267 6.2816 -0.4261 H 0 0 0 0 0 0 -0.0625 8.7581 -0.3307 H 0 0 0 0 0 0 0.4363 4.2919 -3.4904 H 0 0 0 0 0 0 0.3403 4.2324 -1.7567 H 0 0 0 0 0 0 -5.3995 3.1563 -4.1281 H 0 0 0 0 0 0 -3.7133 6.2273 -5.1253 H 0 0 0 0 0 0 -4.3211 7.4289 -7.1607 H 0 0 0 0 0 0 -6.9345 4.1915 -8.3155 H 0 0 0 0 0 0 -6.3188 2.9660 -6.2664 H 0 0 0 0 0 0 -4.1925 7.4132 -9.2640 H 0 0 0 0 0 0 -4.8461 7.5881 -11.7585 H 0 0 0 0 0 0 -6.2852 8.3846 -11.1407 H 0 0 0 0 0 0 -4.2773 9.6669 -12.8982 H 0 0 0 0 0 0 -5.1538 10.9999 -12.1481 H 0 0 0 0 0 0 -2.3477 10.8527 -12.7156 H 0 0 0 0 0 0 -3.1005 12.0977 -11.7202 H 0 0 0 0 0 0 -1.3047 10.1866 -10.6990 H 0 0 0 0 0 0 -2.5124 11.0319 -9.7252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00960063 > 27_S_32_26_29_28 > 17.2232 > 0.000120851 > 1 > 27_S_32_26_29_28 > 27_S_32_26_29_28 > ZINC00960063-924 $$$$ ZINC00962146 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.9175 -2.9591 -0.2826 C 0 0 0 0 0 0 -0.3929 -2.4639 -0.0608 C 0 0 0 0 0 0 -0.5994 -1.1164 0.3166 C 0 0 0 0 0 0 0.5360 -0.3014 0.4641 C 0 0 0 0 0 0 1.8109 -0.7845 0.2549 C 0 0 0 0 0 0 2.0430 -2.1165 -0.1279 C 0 0 0 0 0 0 2.7934 0.3301 0.4841 C 0 0 2 0 0 0 3.4215 0.0664 1.3356 H 0 0 0 0 0 0 1.9111 1.4771 0.8189 N 0 0 0 0 0 0 0.5963 1.1327 0.8319 C 0 0 0 0 0 0 -0.3922 1.8215 1.0819 O 0 0 0 0 0 0 2.5320 2.7634 1.1711 C 0 0 0 0 0 0 1.6474 3.8114 1.8304 C 0 0 0 0 0 0 1.0985 4.8619 1.0643 C 0 0 0 0 0 0 0.2749 5.8272 1.6764 C 0 0 0 0 0 0 -0.0031 5.7463 3.0537 C 0 0 0 0 0 0 0.5419 4.6995 3.8205 C 0 0 0 0 0 0 1.3659 3.7328 3.2113 C 0 0 0 0 0 0 -0.7919 6.6762 3.6415 F 0 0 0 0 0 0 3.5762 0.6138 -0.7144 N 0 0 0 0 0 0 4.7654 1.2344 -0.8351 C 0 0 0 0 0 0 5.5971 1.4988 0.2758 C 0 0 0 0 0 0 6.8230 2.1677 0.1007 C 0 0 0 0 0 0 7.2335 2.5677 -1.1850 C 0 0 0 0 0 0 6.4208 2.2871 -2.3076 C 0 0 0 0 0 0 5.1857 1.6310 -2.1197 C 0 0 0 0 0 0 6.8255 2.7145 -3.6874 C 0 0 0 0 0 0 5.9830 3.0346 -4.5233 O 0 0 0 0 0 0 8.1383 2.6541 -3.9439 N 0 0 0 0 0 0 8.7524 2.9795 -5.1900 C 0 0 0 0 0 0 9.9757 2.1888 -5.6039 C 0 0 0 0 0 0 10.1255 3.6172 -5.1564 C 0 0 0 0 0 0 1.0570 -3.9900 -0.5747 H 0 0 0 0 0 0 -1.2425 -3.1201 -0.1846 H 0 0 0 0 0 0 -1.5909 -0.7192 0.4841 H 0 0 0 0 0 0 3.0466 -2.4789 -0.2984 H 0 0 0 0 0 0 3.3740 2.5714 1.8354 H 0 0 0 0 0 0 2.9575 3.1912 0.2630 H 0 0 0 0 0 0 1.2970 4.9268 0.0043 H 0 0 0 0 0 0 -0.1506 6.6289 1.0917 H 0 0 0 0 0 0 0.3204 4.6399 4.8755 H 0 0 0 0 0 0 1.7718 2.9279 3.8061 H 0 0 0 0 0 0 3.0876 0.4143 -1.5772 H 0 0 0 0 0 0 5.3147 1.2005 1.2732 H 0 0 0 0 0 0 7.4466 2.3785 0.9574 H 0 0 0 0 0 0 8.1674 3.1001 -1.2964 H 0 0 0 0 0 0 4.5605 1.4408 -2.9814 H 0 0 0 0 0 0 8.7289 2.3227 -3.1992 H 0 0 0 0 0 0 8.0946 3.3015 -5.9977 H 0 0 0 0 0 0 10.3368 1.4105 -4.9342 H 0 0 0 0 0 0 10.1000 1.9798 -6.6650 H 0 0 0 0 0 0 10.3498 4.3610 -5.9191 H 0 0 0 0 0 0 10.5871 3.7955 -4.1870 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00962146 > 7_S_9_20_5_8 > 21.7415 > 8.59016e-05 > 1 > 7_S_9_20_5_8 > 7_S_9_20_5_8 > ZINC00962146-925 $$$$ ZINC00969310 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.3035 9.6852 12.0017 C 0 0 0 0 0 0 -7.0705 10.3061 12.2957 C 0 0 0 0 0 0 -5.9201 10.0093 11.5329 C 0 0 0 0 0 0 -5.9886 9.0884 10.4674 C 0 0 0 0 0 0 -7.2445 8.4738 10.1890 C 0 0 0 0 0 0 -8.3971 8.7612 10.9414 C 0 0 0 0 0 0 -6.9740 7.6474 9.1139 N 0 0 0 0 0 0 -7.5976 7.0365 8.6152 H 0 0 0 0 0 0 -5.6741 7.7913 8.8207 C 0 0 0 0 0 0 -5.0097 8.6466 9.5939 N 0 0 0 0 0 0 -4.9724 6.8834 7.4923 S 0 0 0 0 0 0 -3.2342 7.4205 7.6708 C 0 0 0 0 0 0 -2.2662 6.8096 6.6580 C 0 0 0 0 0 0 -1.0598 6.9859 6.8053 O 0 0 0 0 0 0 -2.8143 6.0996 5.6560 N 0 0 0 0 0 0 -2.1955 5.4138 4.5742 C 0 0 0 0 0 0 -0.8621 5.6375 4.1599 C 0 0 0 0 0 0 -0.3287 4.9265 3.0689 C 0 0 0 0 0 0 -1.1071 3.9807 2.3672 C 0 0 0 0 0 0 -2.4528 3.7712 2.7686 C 0 0 0 0 0 0 -2.9815 4.4852 3.8618 C 0 0 0 0 0 0 -3.5073 2.6896 1.9219 Cl 0 0 0 0 0 0 -0.5532 3.3103 1.3311 N 0 0 0 0 0 0 0.2866 3.9560 0.3232 C 0 0 0 0 0 0 0.0544 3.3399 -1.0705 C 0 0 0 0 0 0 0.2541 1.9305 -1.0220 O 0 0 0 0 0 0 -0.6582 1.3063 -0.1232 C 0 0 0 0 0 0 -0.4404 1.8516 1.3008 C 0 0 0 0 0 0 -9.1782 9.9210 12.5938 H 0 0 0 0 0 0 -7.0061 11.0141 13.1110 H 0 0 0 0 0 0 -4.9762 10.4824 11.7555 H 0 0 0 0 0 0 -9.3399 8.2861 10.7163 H 0 0 0 0 0 0 -2.8848 7.1695 8.6730 H 0 0 0 0 0 0 -3.1819 8.5058 7.5788 H 0 0 0 0 0 0 -3.8181 6.0141 5.7332 H 0 0 0 0 0 0 -0.2250 6.3521 4.6590 H 0 0 0 0 0 0 0.6971 5.1060 2.7840 H 0 0 0 0 0 0 -4.0085 4.3092 4.1440 H 0 0 0 0 0 0 1.3341 3.8434 0.6064 H 0 0 0 0 0 0 0.0796 5.0266 0.2863 H 0 0 0 0 0 0 0.7483 3.7720 -1.7917 H 0 0 0 0 0 0 -0.9527 3.5624 -1.4274 H 0 0 0 0 0 0 -1.6857 1.4753 -0.4499 H 0 0 0 0 0 0 -0.4929 0.2290 -0.1412 H 0 0 0 0 0 0 -1.1400 1.3834 1.9933 H 0 0 0 0 0 0 0.5568 1.5746 1.6452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00969310 > 1.16048 > 9.9521e-05 > 1 > ZINC00969310-926 $$$$ ZINC00969310 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.2368 11.1271 9.2697 C 0 0 0 0 0 0 -6.5238 11.0909 9.8476 C 0 0 0 0 0 0 -7.2104 9.8723 10.0440 C 0 0 0 0 0 0 -6.5516 8.7143 9.6394 C 0 0 0 0 0 0 -5.2639 8.7518 9.0631 C 0 0 0 0 0 0 -4.5784 9.9460 8.8629 C 0 0 0 0 0 0 -4.9220 7.4329 8.7848 N 0 0 0 0 0 0 -4.0695 7.0819 8.3326 H 0 0 0 0 0 0 -5.9298 6.6082 9.1648 C 0 0 0 0 0 0 -5.9883 4.8505 9.0140 S 0 0 0 0 0 0 -4.2786 4.2233 8.9670 C 0 0 0 0 0 0 -3.5127 4.6736 7.7245 C 0 0 0 0 0 0 -3.1088 5.8378 7.6788 O 0 0 0 0 0 0 -3.3890 3.7826 6.7274 N 0 0 0 0 0 0 -2.7306 3.9433 5.4770 C 0 0 0 0 0 0 -1.6583 4.8422 5.2743 C 0 0 0 0 0 0 -1.0391 4.9342 4.0138 C 0 0 0 0 0 0 -1.4624 4.1273 2.9353 C 0 0 0 0 0 0 -2.5376 3.2227 3.1393 C 0 0 0 0 0 0 -3.1521 3.1318 4.4039 C 0 0 0 0 0 0 -3.1719 2.2420 1.8622 Cl 0 0 0 0 0 0 -0.8334 4.2410 1.7442 N 0 0 0 0 0 0 -0.4787 5.5284 1.1470 C 0 0 0 0 0 0 -0.6498 5.4974 -0.3846 C 0 0 0 0 0 0 0.1023 4.4217 -0.9355 O 0 0 0 0 0 0 -0.3425 3.1643 -0.4359 C 0 0 0 0 0 0 -0.1543 3.1192 1.0924 C 0 0 0 0 0 0 -4.7458 12.0841 9.1357 H 0 0 0 0 0 0 -6.9929 12.0218 10.1449 H 0 0 0 0 0 0 -8.1976 9.8655 10.4869 H 0 0 0 0 0 0 -3.5919 9.9877 8.4197 H 0 0 0 0 0 0 -4.3007 3.1342 9.0212 H 0 0 0 0 0 0 -3.7479 4.5664 9.8560 H 0 0 0 0 0 0 -3.8654 2.9016 6.8559 H 0 0 0 0 0 0 -1.2807 5.4619 6.0739 H 0 0 0 0 0 0 -0.2139 5.6190 3.8849 H 0 0 0 0 0 0 -3.9684 2.4356 4.5266 H 0 0 0 0 0 0 0.5571 5.7639 1.3958 H 0 0 0 0 0 0 -1.0963 6.3247 1.5646 H 0 0 0 0 0 0 -0.3007 6.4337 -0.8203 H 0 0 0 0 0 0 -1.7023 5.3951 -0.6545 H 0 0 0 0 0 0 -1.3874 2.9989 -0.7040 H 0 0 0 0 0 0 0.2357 2.3702 -0.9087 H 0 0 0 0 0 0 -0.4977 2.1616 1.4838 H 0 0 0 0 0 0 0.9099 3.1761 1.3250 H 0 0 0 0 0 0 -6.9278 7.3725 9.6800 N 0 3 0 0 0 0 -7.7977 6.9899 10.0273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00969310 > 27.4823 > 8.86414e-05 > 1 > ZINC00969310-927 $$$$ ZINC00970943 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.7068 7.4604 -0.2261 C 0 0 0 0 0 0 -2.1927 7.2110 -0.4263 C 0 0 0 0 0 0 -3.1049 8.2670 -0.2160 C 0 0 0 0 0 0 -4.4857 8.0616 -0.3951 C 0 0 0 0 0 0 -4.9614 6.7967 -0.7862 C 0 0 0 0 0 0 -4.0573 5.7386 -0.9977 C 0 0 0 0 0 0 -2.6704 5.9379 -0.8197 C 0 0 0 0 0 0 -1.7968 4.9361 -1.0184 N 0 0 0 0 0 0 -2.0401 3.5627 -1.4220 C 0 0 0 0 0 0 -0.7583 2.7983 -1.5209 C 0 0 0 0 0 0 0.4581 3.3670 -1.2424 N 0 0 0 0 0 0 1.2611 2.3349 -1.4656 C 0 0 0 0 0 0 0.5915 1.2466 -1.8425 N 0 0 0 0 0 0 0.9838 0.3438 -2.0669 H 0 0 0 0 0 0 -0.7318 1.5203 -1.8874 N 0 0 0 0 0 0 3.0106 2.3392 -1.2993 S 0 0 0 0 0 0 3.2342 4.0834 -0.7972 C 0 0 0 0 0 0 4.6816 4.5066 -0.5477 C 0 0 0 0 0 0 4.9233 5.6918 -0.3343 O 0 0 0 0 0 0 5.6044 3.5301 -0.5865 N 0 0 0 0 0 0 7.0155 3.5829 -0.4155 C 0 0 0 0 0 0 7.6804 4.6786 0.1876 C 0 0 0 0 0 0 9.0787 4.6666 0.3463 C 0 0 0 0 0 0 9.8284 3.5594 -0.0882 C 0 0 0 0 0 0 9.1773 2.4615 -0.6791 C 0 0 0 0 0 0 7.7758 2.4651 -0.8429 C 0 0 0 0 0 0 7.1054 1.2622 -1.4859 C 0 0 0 0 0 0 -0.1628 7.2705 -1.1518 H 0 0 0 0 0 0 -0.5100 8.4894 0.0747 H 0 0 0 0 0 0 -0.3134 6.8021 0.5489 H 0 0 0 0 0 0 -2.7495 9.2418 0.0842 H 0 0 0 0 0 0 -5.1790 8.8744 -0.2325 H 0 0 0 0 0 0 -6.0204 6.6362 -0.9244 H 0 0 0 0 0 0 -4.4451 4.7770 -1.2973 H 0 0 0 0 0 0 -0.8056 5.1035 -0.8829 H 0 0 0 0 0 0 -2.5427 3.5439 -2.3896 H 0 0 0 0 0 0 -2.6927 3.0734 -0.6982 H 0 0 0 0 0 0 2.8192 4.7323 -1.5694 H 0 0 0 0 0 0 2.6656 4.2699 0.1144 H 0 0 0 0 0 0 5.2248 2.6282 -0.8314 H 0 0 0 0 0 0 7.1388 5.5410 0.5452 H 0 0 0 0 0 0 9.5739 5.5099 0.8052 H 0 0 0 0 0 0 10.9019 3.5516 0.0344 H 0 0 0 0 0 0 9.7640 1.6154 -1.0063 H 0 0 0 0 0 0 6.5483 1.5646 -2.3732 H 0 0 0 0 0 0 7.8378 0.5149 -1.7922 H 0 0 0 0 0 0 6.4180 0.7883 -0.7847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00970943 > -33.5106 > 5.48582e-05 > 1 > ZINC00970943-928 $$$$ ZINC00971036 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7324 1.2132 -0.5264 C 0 0 0 0 0 0 1.6302 1.9439 0.2123 C 0 0 0 0 0 0 1.4386 1.7287 1.5907 C 0 0 0 0 0 0 0.4148 2.4132 2.2697 C 0 0 0 0 0 0 -0.4153 3.3124 1.5720 C 0 0 0 0 0 0 -0.2407 3.5468 0.1876 C 0 0 0 0 0 0 0.7952 2.8481 -0.4773 C 0 0 0 0 0 0 -1.1161 4.4947 -0.5404 C 0 0 0 0 0 0 -2.1184 5.1754 0.0934 N 0 0 0 0 0 0 -2.6049 5.8719 -0.9267 C 0 0 0 0 0 0 -1.9536 5.6299 -2.0650 N 0 0 0 0 0 0 -2.1442 6.0412 -2.9669 H 0 0 0 0 0 0 -0.9698 4.7292 -1.8441 N 0 0 0 0 0 0 -3.9497 7.0002 -0.8563 S 0 0 0 0 0 0 -4.3488 6.8508 0.9214 C 0 0 0 0 0 0 -5.5159 7.7147 1.4014 C 0 0 0 0 0 0 -5.8396 7.6650 2.5853 O 0 0 0 0 0 0 -6.1162 8.4815 0.4767 N 0 0 0 0 0 0 -7.2069 9.3851 0.5751 C 0 0 0 0 0 0 -7.9122 9.6574 1.7722 C 0 0 0 0 0 0 -8.9821 10.5707 1.7714 C 0 0 0 0 0 0 -9.3547 11.2167 0.5797 C 0 0 0 0 0 0 -8.6576 10.9505 -0.6136 C 0 0 0 0 0 0 -7.5776 10.0323 -0.6262 C 0 0 0 0 0 0 -6.8471 9.7202 -1.7567 O 0 0 0 0 0 0 -7.1960 10.3543 -2.9784 C 0 0 0 0 0 0 2.4485 1.0267 -1.5626 H 0 0 0 0 0 0 3.6460 1.8080 -0.5220 H 0 0 0 0 0 0 2.9454 0.2516 -0.0586 H 0 0 0 0 0 0 2.0733 1.0413 2.1315 H 0 0 0 0 0 0 0.2644 2.2503 3.3270 H 0 0 0 0 0 0 -1.1973 3.8305 2.1082 H 0 0 0 0 0 0 0.9488 3.0119 -1.5342 H 0 0 0 0 0 0 -4.5817 5.8100 1.1487 H 0 0 0 0 0 0 -3.4683 7.1145 1.5082 H 0 0 0 0 0 0 -5.7272 8.4058 -0.4538 H 0 0 0 0 0 0 -7.6546 9.1807 2.7052 H 0 0 0 0 0 0 -9.5158 10.7734 2.6888 H 0 0 0 0 0 0 -10.1767 11.9179 0.5809 H 0 0 0 0 0 0 -8.9732 11.4658 -1.5072 H 0 0 0 0 0 0 -6.5310 10.0042 -3.7678 H 0 0 0 0 0 0 -8.2169 10.1116 -3.2765 H 0 0 0 0 0 0 -7.0855 11.4375 -2.9114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00971036 > -10.9325 > 0.000101185 > 1 > ZINC00971036-929 $$$$ ZINC00971446 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9837 3.8099 -2.8790 C 0 0 0 0 0 0 -0.2531 4.4049 -2.2021 C 0 0 0 0 0 0 -0.6346 3.5693 -1.1234 O 0 0 0 0 0 0 -1.6746 3.9179 -0.3450 C 0 0 0 0 0 0 -2.3382 4.9370 -0.5414 O 0 0 0 0 0 0 -1.9019 2.9800 0.8012 C 0 0 0 0 0 0 -1.6474 1.6470 0.7011 C 0 0 0 0 0 0 -1.7361 0.7975 1.7780 O 0 0 0 0 0 0 -2.0111 1.2779 3.0302 C 0 0 0 0 0 0 -2.2851 2.5799 3.2537 C 0 0 0 0 0 0 -2.2746 3.6298 2.1502 C 0 0 2 0 0 0 -3.6000 4.3643 2.1283 C 0 0 0 0 0 0 -4.8750 3.8301 1.8645 C 0 0 0 0 0 0 -5.9847 4.7017 1.9150 C 0 0 0 0 0 0 -5.8104 6.0717 2.2251 C 0 0 0 0 0 0 -4.5241 6.5935 2.4861 C 0 0 0 0 0 0 -3.4282 5.7104 2.4280 C 0 0 0 0 0 0 -2.0624 5.9762 2.6348 N 0 0 0 0 0 0 -1.3651 4.8220 2.5253 C 0 0 0 0 0 0 -0.1568 4.6727 2.7051 O 0 0 0 0 0 0 -1.5357 7.3377 2.8072 C 0 0 0 0 0 0 -0.1544 7.5996 2.2180 C 0 0 0 0 0 0 0.0556 7.4365 0.8303 C 0 0 0 0 0 0 1.3279 7.6668 0.2724 C 0 0 0 0 0 0 2.3957 8.0673 1.0986 C 0 0 0 0 0 0 2.1882 8.2389 2.4813 C 0 0 0 0 0 0 0.9174 8.0080 3.0417 C 0 0 0 0 0 0 0.7333 8.1864 4.3715 F 0 0 0 0 0 0 -2.5453 3.0621 4.5737 C 0 0 0 0 0 0 -2.7553 3.4257 5.6531 N 0 0 0 0 0 0 -1.9830 0.2777 3.9834 N 0 0 0 0 0 0 -1.2712 0.8607 -0.5462 C 0 0 0 0 0 0 1.8156 3.7375 -2.1779 H 0 0 0 0 0 0 0.7779 2.8100 -3.2615 H 0 0 0 0 0 0 1.3041 4.4300 -3.7161 H 0 0 0 0 0 0 -1.0740 4.4867 -2.9159 H 0 0 0 0 0 0 -0.0337 5.4087 -1.8348 H 0 0 0 0 0 0 -5.0046 2.7830 1.6303 H 0 0 0 0 0 0 -6.9758 4.3195 1.7169 H 0 0 0 0 0 0 -6.6701 6.7251 2.2624 H 0 0 0 0 0 0 -4.4022 7.6395 2.7254 H 0 0 0 0 0 0 -2.2102 8.0579 2.3464 H 0 0 0 0 0 0 -1.5369 7.5590 3.8746 H 0 0 0 0 0 0 -0.7601 7.1253 0.1928 H 0 0 0 0 0 0 1.4848 7.5343 -0.7884 H 0 0 0 0 0 0 3.3734 8.2427 0.6742 H 0 0 0 0 0 0 3.0029 8.5468 3.1194 H 0 0 0 0 0 0 -1.7018 -0.6619 3.7372 H 0 0 0 0 0 0 -2.0783 0.4547 4.9758 H 0 0 0 0 0 0 -1.4489 -0.2045 -0.3961 H 0 0 0 0 0 0 -0.2138 0.9931 -0.7769 H 0 0 0 0 0 0 -1.8625 1.1762 -1.4061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00971446 > 11_R_19_6_10_12 > 28.7228 > 8.21418e-05 > 1 > 11_R_19_6_10_12 > 11_R_19_6_10_12 > ZINC00971446-930 $$$$ ZINC00974247 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.6552 0.1810 1.9348 C 0 0 0 0 0 0 -4.7864 0.5557 0.7329 C 0 0 0 0 0 0 -3.4687 0.8109 1.1971 O 0 0 0 0 0 0 -2.5063 1.1705 0.2806 C 0 0 0 0 0 0 -2.7417 1.3036 -1.1135 C 0 0 0 0 0 0 -1.6982 1.6767 -1.9844 C 0 0 0 0 0 0 -0.4213 1.9147 -1.4500 C 0 0 0 0 0 0 -0.1530 1.7899 -0.0569 C 0 0 0 0 0 0 -1.2142 1.4154 0.7911 C 0 0 0 0 0 0 1.1739 2.0744 0.2240 N 0 0 0 0 0 0 1.6719 2.3609 -0.9759 C 0 0 0 0 0 0 0.7970 2.2847 -1.9885 N 0 0 0 0 0 0 1.0340 2.4745 -2.9471 H 0 0 0 0 0 0 3.3391 2.8072 -1.2941 S 0 0 0 0 0 0 3.9411 2.8941 0.4296 C 0 0 0 0 0 0 5.4086 3.2940 0.5750 C 0 0 0 0 0 0 5.8256 3.6458 1.6753 O 0 0 0 0 0 0 6.1583 3.2430 -0.5396 N 0 0 0 0 0 0 7.5340 3.5475 -0.7151 C 0 0 0 0 0 0 7.9590 3.9039 -2.0111 C 0 0 0 0 0 0 9.3116 4.1989 -2.2602 C 0 0 0 0 0 0 10.2543 4.1296 -1.2173 C 0 0 0 0 0 0 9.8503 3.7590 0.0874 C 0 0 0 0 0 0 8.4883 3.4644 0.3268 C 0 0 0 0 0 0 10.8234 3.6546 1.2122 C 0 0 0 0 0 0 10.5334 3.2328 2.3298 O 0 0 0 0 0 0 12.2584 4.1003 0.9524 C 0 0 0 0 0 0 -5.6786 0.9899 2.6651 H 0 0 0 0 0 0 -6.6805 -0.0250 1.6277 H 0 0 0 0 0 0 -5.2678 -0.7081 2.4326 H 0 0 0 0 0 0 -5.1966 1.4416 0.2457 H 0 0 0 0 0 0 -4.7842 -0.2635 0.0122 H 0 0 0 0 0 0 -3.7186 1.1236 -1.5377 H 0 0 0 0 0 0 -1.8843 1.7759 -3.0427 H 0 0 0 0 0 0 -1.0298 1.3161 1.8488 H 0 0 0 0 0 0 3.3331 3.6106 0.9833 H 0 0 0 0 0 0 3.8046 1.9244 0.9092 H 0 0 0 0 0 0 5.6322 3.0219 -1.3720 H 0 0 0 0 0 0 7.2496 3.9629 -2.8237 H 0 0 0 0 0 0 9.6270 4.4781 -3.2552 H 0 0 0 0 0 0 11.2859 4.3579 -1.4412 H 0 0 0 0 0 0 8.1884 3.1679 1.3225 H 0 0 0 0 0 0 12.2778 5.1295 0.5956 H 0 0 0 0 0 0 12.8385 4.0456 1.8734 H 0 0 0 0 0 0 12.7280 3.4542 0.2116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00974247 > -34.6512 > 0.000108832 > 1 > ZINC00974247-931 $$$$ ZINC00976131 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1995 19.5858 0.8774 C 0 0 0 0 0 0 -1.8735 18.0923 0.9310 C 0 0 0 0 0 0 -2.1892 17.5210 -0.3300 O 0 0 0 0 0 0 -1.9662 16.1739 -0.5132 C 0 0 0 0 0 0 -2.2797 15.6423 -1.7785 C 0 0 0 0 0 0 -2.0859 14.2767 -2.0604 C 0 0 0 0 0 0 -1.5639 13.4115 -1.0703 C 0 0 0 0 0 0 -1.2575 13.9389 0.2013 C 0 0 0 0 0 0 -1.4520 15.3056 0.4802 C 0 0 0 0 0 0 -1.3504 12.0193 -1.2631 N 0 0 0 0 0 0 -1.3170 11.2951 -2.3959 C 0 0 0 0 0 0 -1.4697 11.7552 -3.5238 O 0 0 0 0 0 0 -1.0595 9.7960 -2.2443 C 0 0 0 0 0 0 -0.6834 9.2468 -0.5441 S 0 0 0 0 0 0 -0.4666 7.5352 -0.8754 C 0 0 0 0 0 0 -0.5784 6.8833 -2.0332 N 0 0 0 0 0 0 -0.3101 5.5657 -1.7418 N 0 0 0 0 0 0 -0.0563 5.5194 -0.4286 C 0 0 0 0 0 0 -0.1417 6.7377 0.1707 O 0 0 0 0 0 0 0.2852 4.3551 0.3857 C 0 0 0 0 0 0 0.5242 4.4831 1.7734 C 0 0 0 0 0 0 0.8524 3.3508 2.5448 C 0 0 0 0 0 0 0.9436 2.0856 1.9344 C 0 0 0 0 0 0 0.7072 1.9506 0.5540 C 0 0 0 0 0 0 0.3790 3.0817 -0.2185 C 0 0 0 0 0 0 0.7989 0.7195 -0.0242 O 0 0 0 0 0 0 -1.6198 20.0830 0.0995 H 0 0 0 0 0 0 -3.2560 19.7462 0.6615 H 0 0 0 0 0 0 -1.9729 20.0702 1.8271 H 0 0 0 0 0 0 -2.4575 17.6177 1.7211 H 0 0 0 0 0 0 -0.8148 17.9559 1.1569 H 0 0 0 0 0 0 -2.6768 16.2922 -2.5443 H 0 0 0 0 0 0 -2.3530 13.9202 -3.0434 H 0 0 0 0 0 0 -0.8638 13.3000 0.9780 H 0 0 0 0 0 0 -1.1989 15.6631 1.4660 H 0 0 0 0 0 0 -1.1517 11.4795 -0.4334 H 0 0 0 0 0 0 -0.2300 9.5253 -2.8988 H 0 0 0 0 0 0 -1.9380 9.2621 -2.6083 H 0 0 0 0 0 0 0.4574 5.4488 2.2540 H 0 0 0 0 0 0 1.0347 3.4505 3.6050 H 0 0 0 0 0 0 1.1954 1.2164 2.5253 H 0 0 0 0 0 0 0.1965 2.9830 -1.2790 H 0 0 0 0 0 0 0.6266 0.7134 -0.9533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00976131 > -18.5955 > 0.000106866 > 1 > ZINC00976131-932 $$$$ ZINC00976163 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.4380 2.2768 1.0739 C 0 0 0 0 0 0 -1.2459 1.0492 0.6353 C 0 0 0 0 0 0 -0.3720 -0.1852 0.4511 C 0 0 0 0 0 0 0.0310 -0.5266 -0.8569 C 0 0 0 0 0 0 0.8622 -1.6372 -1.0830 C 0 0 0 0 0 0 1.3083 -2.4118 0.0014 C 0 0 0 0 0 0 0.9239 -2.0867 1.3183 C 0 0 0 0 0 0 0.0629 -0.9811 1.5458 C 0 0 0 0 0 0 -0.2852 -0.6473 2.8773 N 0 0 0 0 0 0 -1.4688 -0.8806 3.4642 C 0 0 0 0 0 0 -2.4613 -1.2826 2.8621 O 0 0 0 0 0 0 -1.5658 -0.5895 4.9592 C 0 0 0 0 0 0 0.0364 -0.6029 5.8313 S 0 0 0 0 0 0 -0.5584 -0.2861 7.4528 C 0 0 0 0 0 0 -1.8014 -0.0190 7.8546 N 0 0 0 0 0 0 -1.7203 0.1533 9.2157 N 0 0 0 0 0 0 -0.4314 -0.0208 9.5414 C 0 0 0 0 0 0 0.3479 -0.2997 8.4598 O 0 0 0 0 0 0 0.1934 0.0551 10.8689 C 0 0 0 0 0 0 1.5861 -0.1707 10.9881 C 0 0 0 0 0 0 2.2257 -0.1073 12.2409 C 0 0 0 0 0 0 1.4782 0.1839 13.3953 C 0 0 0 0 0 0 0.0939 0.4107 13.2938 C 0 0 0 0 0 0 -0.5541 0.3491 12.0442 C 0 0 0 0 0 0 -1.9022 0.5815 12.0284 O 0 0 0 0 0 0 1.4356 -2.9583 2.4579 C 0 0 0 0 0 0 0.4710 -4.1038 2.7879 C 0 0 0 0 0 0 0.0545 2.1055 2.0309 H 0 0 0 0 0 0 0.3312 2.5208 0.3408 H 0 0 0 0 0 0 -1.0841 3.1479 1.1832 H 0 0 0 0 0 0 -1.7547 1.2698 -0.3036 H 0 0 0 0 0 0 -2.0441 0.8461 1.3471 H 0 0 0 0 0 0 -0.2948 0.0681 -1.6977 H 0 0 0 0 0 0 1.1614 -1.8922 -2.0893 H 0 0 0 0 0 0 1.9484 -3.2622 -0.1832 H 0 0 0 0 0 0 0.4702 -0.4096 3.5017 H 0 0 0 0 0 0 -2.0433 0.3821 5.0891 H 0 0 0 0 0 0 -2.2244 -1.3323 5.4113 H 0 0 0 0 0 0 2.1806 -0.3961 10.1147 H 0 0 0 0 0 0 3.2898 -0.2821 12.3163 H 0 0 0 0 0 0 1.9635 0.2338 14.3594 H 0 0 0 0 0 0 -0.4787 0.6343 14.1827 H 0 0 0 0 0 0 -2.2921 0.5242 11.1619 H 0 0 0 0 0 0 2.4060 -3.3713 2.1801 H 0 0 0 0 0 0 1.6210 -2.3550 3.3464 H 0 0 0 0 0 0 -0.5063 -3.7249 3.0880 H 0 0 0 0 0 0 0.3215 -4.7510 1.9232 H 0 0 0 0 0 0 0.8556 -4.7175 3.6023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00976163 > 2.65629 > 9.17703e-05 > 1 > ZINC00976163-933 $$$$ ZINC00976359 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.8082 10.8059 -0.0127 C 0 0 0 0 0 0 -5.7206 9.5803 -0.1127 C 0 0 0 0 0 0 -4.9301 8.4055 -0.0614 O 0 0 0 0 0 0 -5.5300 7.2010 -0.1325 C 0 0 0 0 0 0 -6.7484 7.0552 -0.2436 O 0 0 0 0 0 0 -4.5653 6.0644 -0.0636 C 0 0 0 0 0 0 -5.0516 4.7395 -0.1213 C 0 0 0 0 0 0 -4.1696 3.6430 -0.0577 C 0 0 0 0 0 0 -2.7763 3.8526 0.0725 C 0 0 0 0 0 0 -2.2875 5.1749 0.1184 C 0 0 0 0 0 0 -3.1706 6.2706 0.0554 C 0 0 0 0 0 0 -1.8173 2.8043 0.1249 N 0 0 0 0 0 0 -1.9816 1.5009 0.4246 C 0 0 0 0 0 0 -3.0706 0.9779 0.6583 O 0 0 0 0 0 0 -0.7569 0.6616 0.4050 C 0 0 0 0 0 0 -0.5891 -0.6837 0.1369 C 0 0 0 0 0 0 0.7971 -1.0935 0.2594 C 0 0 0 0 0 0 1.4673 -2.3209 0.0687 C 0 0 0 0 0 0 2.8581 -2.4221 0.2672 C 0 0 0 0 0 0 3.5116 -3.6573 0.0726 C 0 0 0 0 0 0 4.9019 -3.7603 0.2720 C 0 0 0 0 0 0 5.6325 -2.6217 0.6628 C 0 0 0 0 0 0 4.9741 -1.3919 0.8548 C 0 0 0 0 0 0 3.5834 -1.2678 0.6624 C 0 0 0 0 0 0 2.9903 -0.0699 0.8560 N 0 0 0 0 0 0 1.6428 -0.0163 0.6534 C 0 0 0 0 0 0 0.7284 1.4639 0.8637 S 0 0 0 0 0 0 5.6074 -5.0840 0.0610 C 0 0 0 0 0 0 -1.5891 -1.6026 -0.2308 N 0 0 0 0 0 0 -4.2478 10.8018 0.9224 H 0 0 0 0 0 0 -4.0925 10.8297 -0.8346 H 0 0 0 0 0 0 -5.3908 11.7264 -0.0495 H 0 0 0 0 0 0 -6.2855 9.6062 -1.0458 H 0 0 0 0 0 0 -6.4404 9.5786 0.7073 H 0 0 0 0 0 0 -6.1126 4.5550 -0.2176 H 0 0 0 0 0 0 -4.5891 2.6502 -0.1193 H 0 0 0 0 0 0 -1.2279 5.3645 0.2095 H 0 0 0 0 0 0 -2.7621 7.2699 0.0994 H 0 0 0 0 0 0 -0.8617 3.0851 -0.0237 H 0 0 0 0 0 0 0.8993 -3.1871 -0.2349 H 0 0 0 0 0 0 2.9469 -4.5273 -0.2308 H 0 0 0 0 0 0 6.6999 -2.6818 0.8172 H 0 0 0 0 0 0 5.5429 -0.5243 1.1548 H 0 0 0 0 0 0 5.9155 -5.1844 -0.9799 H 0 0 0 0 0 0 6.4949 -5.1579 0.6903 H 0 0 0 0 0 0 4.9513 -5.9192 0.3079 H 0 0 0 0 0 0 -2.5427 -1.2710 -0.1128 H 0 0 0 0 0 0 -1.4722 -2.5816 -0.0187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00976359 > 27.0046 > 7.70266e-05 > 1 > ZINC00976359-934 $$$$ ZINC00977813 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 12.3248 -3.0718 -4.2225 C 0 0 0 0 0 0 11.3579 -4.0105 -3.4895 C 0 0 0 0 0 0 10.2762 -3.2817 -2.9284 O 0 0 0 0 0 0 9.1499 -3.0707 -3.6202 C 0 0 0 0 0 0 9.0112 -3.4354 -4.7890 O 0 0 0 0 0 0 8.1446 -2.3295 -2.8694 C 0 0 0 0 0 0 7.1037 -1.6479 -3.4693 C 0 0 0 0 0 0 6.3136 -1.0070 -2.5562 O 0 0 0 0 0 0 6.8297 -1.2945 -1.3126 C 0 0 0 0 0 0 7.9714 -2.1319 -1.4458 C 0 0 0 0 0 0 8.5873 -2.5300 -0.2265 C 0 0 0 0 0 0 8.0938 -2.0978 1.0197 C 0 0 0 0 0 0 6.9656 -1.2543 1.1037 C 0 0 0 0 0 0 6.3224 -0.8419 -0.0806 C 0 0 0 0 0 0 5.0762 0.0322 -0.0556 C 0 0 0 0 0 0 3.7749 -0.7813 -0.0234 C 0 0 0 0 0 0 3.8260 -2.0122 0.0192 O 0 0 0 0 0 0 2.4896 -0.0231 -0.0422 C 0 0 0 0 0 0 1.2701 -0.7393 -0.0259 C 0 0 0 0 0 0 0.0366 -0.0594 -0.0422 C 0 0 0 0 0 0 0.0085 1.3469 -0.0746 C 0 0 0 0 0 0 1.2144 2.0720 -0.0904 C 0 0 0 0 0 0 2.4490 1.3929 -0.0742 C 0 0 0 0 0 0 6.3935 -0.7530 2.6572 Cl 0 0 0 0 0 0 8.7333 -2.5226 2.1516 O 0 0 0 0 0 0 9.6682 -3.3579 -0.1763 O 0 0 0 0 0 0 6.7056 -1.4722 -4.9004 C 0 0 0 0 0 0 12.7072 -2.3034 -3.5505 H 0 0 0 0 0 0 13.1758 -3.6257 -4.6182 H 0 0 0 0 0 0 11.8327 -2.5750 -5.0590 H 0 0 0 0 0 0 11.8831 -4.5090 -2.6747 H 0 0 0 0 0 0 11.0012 -4.7984 -4.1549 H 0 0 0 0 0 0 5.0704 0.6608 -0.9460 H 0 0 0 0 0 0 5.1043 0.6982 0.8058 H 0 0 0 0 0 0 1.2759 -1.8208 -0.0010 H 0 0 0 0 0 0 -0.8878 -0.6189 -0.0298 H 0 0 0 0 0 0 -0.9378 1.8685 -0.0870 H 0 0 0 0 0 0 1.1914 3.1521 -0.1149 H 0 0 0 0 0 0 3.3530 1.9831 -0.0865 H 0 0 0 0 0 0 8.2921 -2.2022 2.9280 H 0 0 0 0 0 0 9.8708 -3.4715 0.7460 H 0 0 0 0 0 0 6.4238 -2.4285 -5.3417 H 0 0 0 0 0 0 5.8566 -0.7953 -4.9987 H 0 0 0 0 0 0 7.5300 -1.0635 -5.4850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00977813 > -6.90488 > 0.000146634 > 1 > ZINC00977813-935 $$$$ ZINC00978539 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1146 0.1452 -2.5323 C 0 0 0 0 0 0 0.3937 1.5023 -2.2209 O 0 0 0 0 0 0 0.0535 1.9653 -0.9686 C 0 0 0 0 0 0 -0.5522 1.1737 0.0371 C 0 0 0 0 0 0 -0.8593 1.7352 1.2906 C 0 0 0 0 0 0 -0.5717 3.0870 1.5554 C 0 0 0 0 0 0 0.0240 3.8951 0.5582 C 0 0 0 0 0 0 0.3366 3.3179 -0.6914 C 0 0 0 0 0 0 0.3627 5.2646 0.7427 N 0 0 0 0 0 0 -0.0343 6.1328 1.6912 C 0 0 0 0 0 0 -0.8044 5.8597 2.6077 O 0 0 0 0 0 0 0.5186 7.5590 1.6106 C 0 0 0 0 0 0 1.3833 7.9706 0.0554 S 0 0 0 0 0 0 2.0494 9.6041 0.2743 C 0 0 0 0 0 0 2.9604 10.1533 -0.5586 C 0 0 0 0 0 0 3.4897 11.5624 -0.3270 C 0 0 2 0 0 0 4.5583 11.5223 -0.5430 H 0 0 0 0 0 0 3.3414 11.9845 1.1576 C 0 0 0 0 0 0 2.0576 11.4660 1.8203 C 0 0 0 0 0 0 1.5489 12.0696 2.7577 O 0 0 0 0 0 0 1.5478 10.3075 1.3765 N 0 0 0 0 0 0 2.8667 12.5449 -1.2767 C 0 0 0 0 0 0 3.5225 13.4355 -2.0891 C 0 0 0 0 0 0 2.6427 14.2355 -2.8751 C 0 0 0 0 0 0 1.3227 13.9480 -2.6513 C 0 0 0 0 0 0 1.1330 12.6869 -1.4673 S 0 0 0 0 0 0 3.5079 9.4242 -1.6592 C 0 0 0 0 0 0 3.9810 8.8235 -2.5284 N 0 0 0 0 0 0 -0.9543 -0.0653 -2.4753 H 0 0 0 0 0 0 0.4371 -0.0635 -3.5523 H 0 0 0 0 0 0 0.6535 -0.5346 -1.8709 H 0 0 0 0 0 0 -0.7889 0.1335 -0.1256 H 0 0 0 0 0 0 -1.3168 1.1261 2.0564 H 0 0 0 0 0 0 -0.8128 3.4753 2.5334 H 0 0 0 0 0 0 0.7987 3.9127 -1.4657 H 0 0 0 0 0 0 0.9520 5.6672 0.0290 H 0 0 0 0 0 0 -0.3139 8.2489 1.7508 H 0 0 0 0 0 0 1.2023 7.6993 2.4484 H 0 0 0 0 0 0 4.1660 11.5635 1.7331 H 0 0 0 0 0 0 3.4142 13.0673 1.2680 H 0 0 0 0 0 0 0.7267 9.9629 1.8477 H 0 0 0 0 0 0 4.5963 13.5418 -2.1495 H 0 0 0 0 0 0 3.0054 14.9832 -3.5662 H 0 0 0 0 0 0 0.4507 14.3981 -3.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 27 28 3 0 0 0 M END > ZINC00978539 > 16_S_22_15_18_17 > 16.9187 > 7.81017e-05 > 1 > 16_S_22_15_18_17 > 16_S_22_15_18_17 > ZINC00978539-936 $$$$ ZINC00979660 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.1244 0.9326 -0.0189 C 0 0 0 0 0 0 -0.7557 1.5378 1.2357 C 0 0 0 0 0 0 -2.1125 1.1252 1.2881 O 0 0 0 0 0 0 -2.8566 1.4372 2.4071 C 0 0 0 0 0 0 -2.4242 2.3309 3.4188 C 0 0 0 0 0 0 -3.2464 2.6234 4.5291 C 0 0 0 0 0 0 -4.5202 2.0191 4.6228 C 0 0 0 0 0 0 -4.9590 1.1315 3.6235 C 0 0 0 0 0 0 -4.1267 0.8272 2.5286 C 0 0 0 0 0 0 -4.5826 -0.0254 1.5553 O 0 0 0 0 0 0 -4.1165 -1.2966 1.5096 C 0 0 0 0 0 0 -3.3636 -1.7874 2.3551 O 0 0 0 0 0 0 -4.6254 -2.0567 0.3296 C 0 0 0 0 0 0 -5.4646 -1.4622 -0.6430 C 0 0 0 0 0 0 -5.9270 -2.2074 -1.7462 C 0 0 0 0 0 0 -5.5588 -3.5663 -1.9011 C 0 0 0 0 0 0 -4.7231 -4.1549 -0.9330 C 0 0 0 0 0 0 -4.2597 -3.4117 0.1700 C 0 0 0 0 0 0 -5.9640 -4.3673 -2.9460 O 0 0 0 0 0 0 -6.8046 -3.7988 -3.9390 C 0 0 0 0 0 0 -2.7568 3.5566 5.5566 C 0 0 0 0 0 0 -3.4550 3.8739 6.5885 N 0 0 0 0 0 0 -2.8870 4.7502 7.4623 N 0 0 0 0 0 0 -3.4626 5.2008 8.6005 C 0 0 0 0 0 0 -2.7445 6.2694 9.6286 S 0 0 0 0 0 0 -4.6848 4.6897 8.8144 N 0 0 0 0 0 0 -0.1742 -0.1563 0.0075 H 0 0 0 0 0 0 0.9237 1.2186 -0.1072 H 0 0 0 0 0 0 -0.6418 1.2689 -0.9176 H 0 0 0 0 0 0 -0.2156 1.1944 2.1197 H 0 0 0 0 0 0 -0.6901 2.6258 1.1924 H 0 0 0 0 0 0 -1.4592 2.8092 3.3526 H 0 0 0 0 0 0 -5.1704 2.2309 5.4594 H 0 0 0 0 0 0 -5.9346 0.6743 3.7008 H 0 0 0 0 0 0 -5.7628 -0.4273 -0.5588 H 0 0 0 0 0 0 -6.5639 -1.7108 -2.4618 H 0 0 0 0 0 0 -4.4341 -5.1903 -1.0397 H 0 0 0 0 0 0 -3.6182 -3.8906 0.8967 H 0 0 0 0 0 0 -7.0338 -4.5536 -4.6912 H 0 0 0 0 0 0 -7.7502 -3.4594 -3.5141 H 0 0 0 0 0 0 -6.3155 -2.9661 -4.4463 H 0 0 0 0 0 0 -1.7619 3.9842 5.4182 H 0 0 0 0 0 0 -1.9611 5.0895 7.2353 H 0 0 0 0 0 0 -5.0479 4.0393 8.1349 H 0 0 0 0 0 0 -5.1925 4.9657 9.6401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00979660 > -10.3695 > 9.60315e-05 > 1 > ZINC00979660-937 $$$$ ZINC00980695 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.2625 -2.9722 -0.5282 C 0 0 0 0 0 0 4.8156 -3.1247 -0.4178 N 0 0 0 0 0 0 3.9357 -2.0685 -0.1555 C 0 0 0 0 0 0 4.1729 -0.7016 0.0597 C 0 0 0 0 0 0 3.0460 0.1173 0.3074 C 0 0 0 0 0 0 1.7270 -0.4247 0.3245 C 0 0 0 0 0 0 1.5294 -1.8130 0.1177 C 0 0 0 0 0 0 2.6658 -2.6026 -0.1252 C 0 0 0 0 0 0 2.7964 -3.9748 -0.3695 N 0 0 0 0 0 0 4.1063 -4.2710 -0.5429 C 0 0 0 0 0 0 4.5696 -5.3863 -0.7710 O 0 0 0 0 0 0 1.6732 -4.9049 -0.4194 C 0 0 0 0 0 0 0.5468 0.4206 0.5911 C 0 0 0 0 0 0 0.2933 1.5695 0.0620 N 0 0 0 0 0 0 1.0957 2.0501 -0.9316 N 0 0 0 0 0 0 0.9993 3.2700 -1.5104 C 0 0 0 0 0 0 2.0736 3.7443 -2.6832 S 0 0 0 0 0 0 -0.0344 3.9935 -1.0174 N 0 0 0 0 0 0 -0.3919 5.3416 -1.4401 C 0 0 0 0 0 0 -1.5067 5.9184 -0.5878 C 0 0 0 0 0 0 -2.6336 6.5034 -1.2020 C 0 0 0 0 0 0 -3.6714 7.0387 -0.4142 C 0 0 0 0 0 0 -3.5854 6.9938 0.9908 C 0 0 0 0 0 0 -2.4599 6.4150 1.6082 C 0 0 0 0 0 0 -1.4220 5.8791 0.8210 C 0 0 0 0 0 0 6.6770 -2.5975 0.4078 H 0 0 0 0 0 0 6.7505 -3.9219 -0.7550 H 0 0 0 0 0 0 6.5106 -2.2700 -1.3241 H 0 0 0 0 0 0 5.1733 -0.2930 0.0438 H 0 0 0 0 0 0 3.2028 1.1703 0.4987 H 0 0 0 0 0 0 0.5425 -2.2533 0.1361 H 0 0 0 0 0 0 0.9708 -4.6108 -1.1993 H 0 0 0 0 0 0 2.0042 -5.9228 -0.6336 H 0 0 0 0 0 0 1.1481 -4.9179 0.5357 H 0 0 0 0 0 0 -0.1832 0.0253 1.2987 H 0 0 0 0 0 0 1.8325 1.4358 -1.2519 H 0 0 0 0 0 0 -0.6075 3.5501 -0.3142 H 0 0 0 0 0 0 0.4767 5.9978 -1.3645 H 0 0 0 0 0 0 -0.6919 5.3236 -2.4889 H 0 0 0 0 0 0 -2.7078 6.5426 -2.2794 H 0 0 0 0 0 0 -4.5336 7.4851 -0.8883 H 0 0 0 0 0 0 -4.3810 7.4061 1.5943 H 0 0 0 0 0 0 -2.3910 6.3852 2.6860 H 0 0 0 0 0 0 -0.5573 5.4443 1.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00980695 > 34.815 > 6.36682e-05 > 1 > ZINC00980695-938 $$$$ ZINC00982340 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.5590 2.9788 12.8566 C 0 0 0 0 0 0 0.0410 2.3718 11.7183 C 0 0 0 0 0 0 -0.5473 2.9370 10.6208 C 0 0 0 0 0 0 -1.4757 3.8578 11.0093 O 0 0 0 0 0 0 -1.4709 3.8714 12.3700 C 0 0 0 0 0 0 -0.3678 2.7409 9.2201 C 0 0 0 0 0 0 -1.0138 3.3645 8.2181 C 0 0 0 0 0 0 -0.7271 3.0622 6.8094 C 0 0 0 0 0 0 0.1071 2.2337 6.4387 O 0 0 0 0 0 0 -1.4967 3.8135 5.9906 O 0 0 0 0 0 0 -1.4085 3.6821 4.6257 C 0 0 0 0 0 0 -1.7478 2.4769 3.9729 C 0 0 0 0 0 0 -1.6766 2.3816 2.5694 C 0 0 0 0 0 0 -1.2683 3.4915 1.7914 C 0 0 0 0 0 0 -0.9552 4.7014 2.4510 C 0 0 0 0 0 0 -1.0263 4.7968 3.8545 C 0 0 0 0 0 0 -1.1825 3.4270 0.2619 C 0 0 1 0 0 0 -1.9974 4.0314 -0.1394 H 0 0 0 0 0 0 0.0753 3.9844 -0.2342 N 0 0 0 0 0 0 1.1532 3.1079 -0.1790 C 0 0 0 0 0 0 1.0306 1.7453 -0.2277 C 0 0 0 0 0 0 2.2935 1.0740 -0.1468 C 0 0 0 0 0 0 3.3396 1.9608 -0.0348 C 0 0 0 0 0 0 2.8056 3.6236 -0.0329 S 0 0 0 0 0 0 4.7802 1.5864 0.0804 C 0 0 0 0 0 0 4.9512 0.1061 0.4648 C 0 0 0 0 0 0 3.9975 -0.7998 -0.3392 C 0 0 0 0 0 0 2.5142 -0.4166 -0.1478 C 0 0 0 0 0 0 -0.3391 1.1597 -0.3612 C 0 0 0 0 0 0 -0.5657 -0.0321 -0.5641 O 0 0 0 0 0 0 -1.3289 2.0683 -0.2885 N 0 0 0 0 0 0 -0.3502 2.7870 13.8991 H 0 0 0 0 0 0 0.8100 1.6132 11.7028 H 0 0 0 0 0 0 -2.1651 4.5621 12.8270 H 0 0 0 0 0 0 0.3785 2.0014 8.9633 H 0 0 0 0 0 0 -1.7656 4.1091 8.4345 H 0 0 0 0 0 0 -2.0548 1.6173 4.5511 H 0 0 0 0 0 0 -1.9345 1.4404 2.1078 H 0 0 0 0 0 0 -0.6557 5.5677 1.8810 H 0 0 0 0 0 0 -0.7821 5.7287 4.3431 H 0 0 0 0 0 0 0.2629 4.9500 -0.0065 H 0 0 0 0 0 0 5.2686 1.7723 -0.8767 H 0 0 0 0 0 0 5.2796 2.2232 0.8114 H 0 0 0 0 0 0 4.7298 -0.0143 1.5262 H 0 0 0 0 0 0 5.9883 -0.2019 0.3289 H 0 0 0 0 0 0 4.1490 -1.8486 -0.0823 H 0 0 0 0 0 0 4.2490 -0.7054 -1.3964 H 0 0 0 0 0 0 2.1587 -0.8280 0.7976 H 0 0 0 0 0 0 1.9177 -0.8954 -0.9251 H 0 0 0 0 0 0 -2.2618 1.7236 -0.4428 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 M END > ZINC00982340 > 17_R_19_31_14_18 > -13.2632 > 8.37576e-05 > 1 > 17_R_19_31_14_18 > 17_R_19_31_14_18 > ZINC00982340-939 $$$$ ZINC00982626 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7355 4.1310 -1.1737 C 0 0 0 0 0 0 0.5791 3.3559 -0.9592 C 0 0 0 0 0 0 0.5433 2.3877 0.0682 C 0 0 0 0 0 0 1.6855 2.2166 0.8902 C 0 0 0 0 0 0 2.8408 2.9928 0.6750 C 0 0 0 0 0 0 2.8672 3.9481 -0.3570 C 0 0 0 0 0 0 3.9280 2.8243 1.4635 F 0 0 0 0 0 0 -0.6669 1.6556 0.2240 N 0 0 0 0 0 0 -0.9298 0.5542 0.9480 C 0 0 0 0 0 0 -0.1093 -0.0459 1.6376 O 0 0 0 0 0 0 -2.3676 0.0343 0.8739 C 0 0 0 0 0 0 -3.0991 0.7714 -0.1071 O 0 0 0 0 0 0 -4.4158 0.4333 -0.3252 C 0 0 0 0 0 0 -5.1056 -0.5850 0.3825 C 0 0 0 0 0 0 -6.4563 -0.8635 0.0914 C 0 0 0 0 0 0 -7.1223 -0.1298 -0.9077 C 0 0 0 0 0 0 -6.4517 0.8849 -1.6143 C 0 0 0 0 0 0 -5.1020 1.1619 -1.3197 C 0 0 0 0 0 0 -8.8299 -0.5023 -1.2982 S 0 0 0 0 0 0 -9.4182 -1.2784 -0.1973 O 0 0 0 0 0 0 -9.4656 0.7262 -1.7928 O 0 0 0 0 0 0 -8.6830 -1.5510 -2.6499 N 0 0 2 0 0 0 -8.1189 -2.8927 -2.4970 C 0 0 0 0 0 0 -6.6917 -2.9460 -3.0768 C 0 0 0 0 0 0 -6.1092 -4.3650 -2.9817 C 0 0 0 0 0 0 -7.0249 -5.3921 -3.6679 C 0 0 0 0 0 0 -8.4503 -5.3369 -3.0940 C 0 0 0 0 0 0 -9.0363 -3.9187 -3.1849 C 0 0 0 0 0 0 1.7556 4.8668 -1.9644 H 0 0 0 0 0 0 -0.2795 3.5112 -1.5967 H 0 0 0 0 0 0 1.7058 1.5026 1.6989 H 0 0 0 0 0 0 3.7571 4.5394 -0.5152 H 0 0 0 0 0 0 -1.4633 1.9702 -0.3116 H 0 0 0 0 0 0 -2.3401 -1.0262 0.6184 H 0 0 0 0 0 0 -2.8239 0.1428 1.8589 H 0 0 0 0 0 0 -4.6262 -1.1673 1.1549 H 0 0 0 0 0 0 -6.9871 -1.6377 0.6270 H 0 0 0 0 0 0 -6.9783 1.4457 -2.3730 H 0 0 0 0 0 0 -4.5887 1.9430 -1.8616 H 0 0 0 0 0 0 -8.4063 -1.0505 -3.4911 H 0 0 0 0 0 0 -8.0792 -3.1368 -1.4334 H 0 0 0 0 0 0 -6.7006 -2.6329 -4.1219 H 0 0 0 0 0 0 -6.0362 -2.2514 -2.5510 H 0 0 0 0 0 0 -5.9769 -4.6361 -1.9333 H 0 0 0 0 0 0 -5.1169 -4.3912 -3.4336 H 0 0 0 0 0 0 -6.6146 -6.3958 -3.5481 H 0 0 0 0 0 0 -7.0545 -5.1989 -4.7413 H 0 0 0 0 0 0 -8.4391 -5.6596 -2.0519 H 0 0 0 0 0 0 -9.0941 -6.0389 -3.6252 H 0 0 0 0 0 0 -10.0259 -3.8998 -2.7252 H 0 0 0 0 0 0 -9.1789 -3.6518 -4.2331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00982626 > 1.30143 > 8.98414e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC00982626-940 $$$$ ZINC00983229 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 5.1447 6.5559 0.4314 C 0 0 0 0 0 0 4.3415 5.3355 -0.0389 C 0 0 0 0 0 0 4.8247 4.8727 -1.4240 C 0 0 0 0 0 0 4.4142 4.2048 1.0020 C 0 0 0 0 0 0 3.5103 3.1145 0.6400 N 0 0 2 0 0 0 3.3508 1.8069 1.7339 S 0 0 0 0 0 0 2.5179 0.8017 1.0613 O 0 0 0 0 0 0 4.7032 1.4783 2.2069 O 0 0 0 0 0 0 2.4199 2.5249 3.0851 C 0 0 0 0 0 0 2.9131 2.4467 4.4017 C 0 0 0 0 0 0 2.1835 3.0343 5.4547 C 0 0 0 0 0 0 0.9679 3.7011 5.1876 C 0 0 0 0 0 0 0.4827 3.7789 3.8641 C 0 0 0 0 0 0 1.2111 3.1920 2.8102 C 0 0 0 0 0 0 0.1787 4.3241 6.3235 C 0 0 0 0 0 0 -0.8024 3.3212 6.9561 C 0 0 0 0 0 0 -1.6394 3.9267 8.0847 C 0 0 0 0 0 0 -1.3463 5.0218 8.5599 O 0 0 0 0 0 0 -2.6604 3.1802 8.5259 N 0 0 0 0 0 0 -3.5502 3.5362 9.5673 C 0 0 0 0 0 0 -3.7732 2.5962 10.5931 C 0 0 0 0 0 0 -4.6525 2.8949 11.6511 C 0 0 0 0 0 0 -5.3268 4.1314 11.6793 C 0 0 0 0 0 0 -5.1321 5.0604 10.6379 C 0 0 0 0 0 0 -4.2550 4.7643 9.5764 C 0 0 0 0 0 0 -4.1352 5.6455 8.5547 F 0 0 0 0 0 0 -3.1386 1.3991 10.5600 F 0 0 0 0 0 0 6.2022 6.3161 0.5479 H 0 0 0 0 0 0 5.0668 7.3780 -0.2809 H 0 0 0 0 0 0 4.7794 6.9220 1.3916 H 0 0 0 0 0 0 3.2997 5.6486 -0.1307 H 0 0 0 0 0 0 4.7858 5.6895 -2.1454 H 0 0 0 0 0 0 5.8535 4.5130 -1.3869 H 0 0 0 0 0 0 4.2041 4.0686 -1.8196 H 0 0 0 0 0 0 4.1360 4.5798 1.9882 H 0 0 0 0 0 0 5.4315 3.8177 1.0881 H 0 0 0 0 0 0 3.7267 2.7353 -0.2795 H 0 0 0 0 0 0 3.8462 1.9373 4.5947 H 0 0 0 0 0 0 2.5601 2.9714 6.4658 H 0 0 0 0 0 0 -0.4471 4.2877 3.6525 H 0 0 0 0 0 0 0.8558 3.2452 1.7913 H 0 0 0 0 0 0 0.8731 4.6993 7.0774 H 0 0 0 0 0 0 -0.3620 5.1966 5.9524 H 0 0 0 0 0 0 -1.4760 2.9399 6.1880 H 0 0 0 0 0 0 -0.2523 2.4674 7.3526 H 0 0 0 0 0 0 -2.7039 2.2234 8.2141 H 0 0 0 0 0 0 -4.8074 2.1716 12.4384 H 0 0 0 0 0 0 -6.0018 4.3625 12.4909 H 0 0 0 0 0 0 -5.6622 6.0016 10.6411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 M END > ZINC00983229 > -26.2176 > 0.000136023 > 1 > 5_R_6_4_37 > 5_R_6_4_37 > ZINC00983229-941 $$$$ ZINC00983240 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.5727 4.1642 -3.2833 C 0 0 0 0 0 0 -1.9453 2.8411 -2.8235 C 0 0 0 0 0 0 -1.3593 2.0764 -4.0227 C 0 0 0 0 0 0 -0.8908 3.0919 -1.7315 C 0 0 0 0 0 0 -0.4219 1.8263 -1.1700 N 0 0 2 0 0 0 0.6694 1.8877 0.1480 S 0 0 0 0 0 0 1.0900 0.5042 0.4040 O 0 0 0 0 0 0 1.6533 2.9352 -0.1606 O 0 0 0 0 0 0 -0.3652 2.4415 1.5010 C 0 0 0 0 0 0 0.0070 3.5692 2.2577 C 0 0 0 0 0 0 -0.8254 4.0101 3.3060 C 0 0 0 0 0 0 -2.0276 3.3264 3.5905 C 0 0 0 0 0 0 -2.3958 2.1993 2.8241 C 0 0 0 0 0 0 -1.5644 1.7573 1.7756 C 0 0 0 0 0 0 -2.9179 3.7962 4.7255 C 0 0 0 0 0 0 -2.5507 3.1200 6.0588 C 0 0 0 0 0 0 -3.4258 3.5698 7.2315 C 0 0 0 0 0 0 -4.3379 4.3721 7.0464 O 0 0 0 0 0 0 -3.1155 3.0291 8.4203 N 0 0 0 0 0 0 -3.7064 3.2175 9.6989 C 0 0 0 0 0 0 -4.8029 4.0728 9.9713 C 0 0 0 0 0 0 -5.3069 4.1807 11.2829 C 0 0 0 0 0 0 -4.7248 3.4404 12.3297 C 0 0 0 0 0 0 -3.6351 2.5896 12.0635 C 0 0 0 0 0 0 -3.1308 2.4809 10.7541 C 0 0 0 0 0 0 -2.0814 1.6610 10.5007 F 0 0 0 0 0 0 -1.8273 4.8263 -3.7253 H 0 0 0 0 0 0 -3.3501 3.9943 -4.0288 H 0 0 0 0 0 0 -3.0332 4.6933 -2.4482 H 0 0 0 0 0 0 -2.7449 2.2352 -2.3932 H 0 0 0 0 0 0 -2.1129 1.9238 -4.7959 H 0 0 0 0 0 0 -0.5282 2.6198 -4.4736 H 0 0 0 0 0 0 -0.9955 1.0905 -3.7334 H 0 0 0 0 0 0 -1.3139 3.6977 -0.9286 H 0 0 0 0 0 0 -0.0399 3.6479 -2.1302 H 0 0 0 0 0 0 -0.0230 1.2216 -1.8852 H 0 0 0 0 0 0 0.9273 4.0872 2.0293 H 0 0 0 0 0 0 -0.5376 4.8735 3.8890 H 0 0 0 0 0 0 -3.3143 1.6709 3.0367 H 0 0 0 0 0 0 -1.8328 0.8985 1.1775 H 0 0 0 0 0 0 -2.8392 4.8808 4.8187 H 0 0 0 0 0 0 -3.9596 3.5907 4.4729 H 0 0 0 0 0 0 -2.6392 2.0381 5.9559 H 0 0 0 0 0 0 -1.5091 3.3339 6.3008 H 0 0 0 0 0 0 -2.3411 2.3815 8.4257 H 0 0 0 0 0 0 -5.2766 4.6569 9.1976 H 0 0 0 0 0 0 -6.1435 4.8350 11.4833 H 0 0 0 0 0 0 -5.1132 3.5249 13.3345 H 0 0 0 0 0 0 -3.1829 2.0184 12.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 M END > ZINC00983240 > -22.916 > 0.000129952 > 1 > 5_R_6_4_36 > 5_R_6_4_36 > ZINC00983240-942 $$$$ ZINC00983249 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.1777 2.6756 -2.5631 C 0 0 0 0 0 0 -1.7857 3.2182 -2.9307 C 0 0 0 0 0 0 -1.8928 4.6496 -3.4739 C 0 0 0 0 0 0 -0.8160 3.1629 -1.7377 C 0 0 0 0 0 0 -0.5771 1.7791 -1.3345 N 0 0 1 0 0 0 0.3964 1.4634 0.0392 S 0 0 0 0 0 0 0.5297 0.0032 0.1292 O 0 0 0 0 0 0 1.5758 2.3360 -0.0507 O 0 0 0 0 0 0 -0.6447 2.0169 1.3875 C 0 0 0 0 0 0 -0.4389 3.2883 1.9571 C 0 0 0 0 0 0 -1.2703 3.7237 3.0082 C 0 0 0 0 0 0 -2.3024 2.8875 3.4865 C 0 0 0 0 0 0 -2.4999 1.6128 2.9127 C 0 0 0 0 0 0 -1.6700 1.1760 1.8609 C 0 0 0 0 0 0 -3.1886 3.3524 4.6267 C 0 0 0 0 0 0 -2.6087 2.9611 5.9981 C 0 0 0 0 0 0 -3.4761 3.4105 7.1765 C 0 0 0 0 0 0 -4.5137 4.0370 6.9732 O 0 0 0 0 0 0 -3.0090 3.0844 8.3945 N 0 0 0 0 0 0 -3.5694 3.3473 9.6749 C 0 0 0 0 0 0 -2.7088 3.2435 10.7898 C 0 0 0 0 0 0 -3.1947 3.4726 12.0920 C 0 0 0 0 0 0 -4.5476 3.7995 12.2926 C 0 0 0 0 0 0 -5.4162 3.8937 11.1909 C 0 0 0 0 0 0 -4.9338 3.6654 9.8872 C 0 0 0 0 0 0 -5.0127 4.0180 13.5443 F 0 0 0 0 0 0 -3.1387 1.6277 -2.2666 H 0 0 0 0 0 0 -3.6202 3.2392 -1.7409 H 0 0 0 0 0 0 -3.8588 2.7409 -3.4122 H 0 0 0 0 0 0 -1.3783 2.5975 -3.7312 H 0 0 0 0 0 0 -0.9166 5.0283 -3.7793 H 0 0 0 0 0 0 -2.5453 4.6928 -4.3466 H 0 0 0 0 0 0 -2.2940 5.3325 -2.7242 H 0 0 0 0 0 0 -1.2116 3.7298 -0.8940 H 0 0 0 0 0 0 0.1429 3.6145 -1.9999 H 0 0 0 0 0 0 -1.4030 1.1859 -1.3435 H 0 0 0 0 0 0 0.3550 3.9194 1.5839 H 0 0 0 0 0 0 -1.1110 4.6990 3.4462 H 0 0 0 0 0 0 -3.2845 0.9656 3.2787 H 0 0 0 0 0 0 -1.8070 0.2000 1.4180 H 0 0 0 0 0 0 -3.3141 4.4349 4.5655 H 0 0 0 0 0 0 -4.1860 2.9266 4.5037 H 0 0 0 0 0 0 -2.4904 1.8782 6.0480 H 0 0 0 0 0 0 -1.6158 3.3974 6.1116 H 0 0 0 0 0 0 -2.1111 2.6280 8.4002 H 0 0 0 0 0 0 -1.6660 2.9944 10.6596 H 0 0 0 0 0 0 -2.5327 3.3984 12.9419 H 0 0 0 0 0 0 -6.4558 4.1394 11.3482 H 0 0 0 0 0 0 -5.6339 3.7339 9.0682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00983249 > -20.7698 > 7.68043e-05 > 1 > 5_S_6_4_36 > 5_S_6_4_36 > ZINC00983249-943 $$$$ ZINC00983261 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -12.7963 1.3956 -0.2588 C 0 0 0 0 0 0 -13.2277 2.8211 0.0964 C 0 0 0 0 0 0 -12.1121 3.5287 0.6084 O 0 0 0 0 0 0 -12.2486 4.8227 0.9649 C 0 0 0 0 0 0 -13.3176 5.4269 0.8754 O 0 0 0 0 0 0 -10.9677 5.4167 1.4624 C 0 0 0 0 0 0 -9.7396 4.8522 1.0321 C 0 0 0 0 0 0 -8.4967 5.3836 1.4489 C 0 0 0 0 0 0 -8.4834 6.4823 2.3281 C 0 0 0 0 0 0 -9.6910 7.0507 2.7673 C 0 0 0 0 0 0 -10.9302 6.5320 2.3445 C 0 0 0 0 0 0 -12.3497 7.2903 2.9820 Cl 0 0 0 0 0 0 -7.2395 4.8497 1.0578 N 0 0 0 0 0 0 -6.9216 4.0651 0.0129 C 0 0 0 0 0 0 -7.7252 3.6642 -0.8251 O 0 0 0 0 0 0 -5.4518 3.6684 -0.1203 C 0 0 0 0 0 0 -4.3095 4.5734 0.9830 S 0 0 0 0 0 0 -2.8015 3.8295 0.4792 C 0 0 0 0 0 0 -1.6401 4.2673 0.9852 N 0 0 0 0 0 0 -1.5652 5.0169 1.6510 H 0 0 0 0 0 0 -0.6344 3.5064 0.4183 C 0 0 0 0 0 0 0.7662 3.4818 0.5401 C 0 0 0 0 0 0 1.4975 2.5412 -0.2130 C 0 0 0 0 0 0 0.8271 1.6436 -1.0717 C 0 0 0 0 0 0 -0.5798 1.6780 -1.1855 C 0 0 0 0 0 0 -1.3331 2.6099 -0.4424 C 0 0 0 0 0 0 -2.6993 2.8275 -0.3904 N 0 0 0 0 0 0 -12.0060 1.4021 -1.0100 H 0 0 0 0 0 0 -12.4211 0.8695 0.6191 H 0 0 0 0 0 0 -13.6342 0.8250 -0.6592 H 0 0 0 0 0 0 -14.0263 2.8007 0.8394 H 0 0 0 0 0 0 -13.6144 3.3285 -0.7888 H 0 0 0 0 0 0 -9.7605 4.0015 0.3680 H 0 0 0 0 0 0 -7.5495 6.9037 2.6704 H 0 0 0 0 0 0 -9.6713 7.8938 3.4422 H 0 0 0 0 0 0 -6.4370 5.1392 1.5984 H 0 0 0 0 0 0 -5.1464 3.8261 -1.1555 H 0 0 0 0 0 0 -5.3699 2.5989 0.0756 H 0 0 0 0 0 0 1.2786 4.1685 1.1968 H 0 0 0 0 0 0 2.5763 2.5050 -0.1346 H 0 0 0 0 0 0 1.3947 0.9245 -1.6469 H 0 0 0 0 0 0 -1.0949 0.9933 -1.8413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00983261 > -31.235 > 0.000126968 > 1 > ZINC00983261-944 $$$$ ZINC00983261 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.9127 1.0898 3.1095 C 0 0 0 0 0 0 -11.4547 1.4179 1.7126 C 0 0 0 0 0 0 -11.1601 2.7626 1.3616 O 0 0 0 0 0 0 -10.0273 3.0752 0.7098 C 0 0 0 0 0 0 -9.1500 2.2495 0.4422 O 0 0 0 0 0 0 -9.8793 4.5335 0.4142 C 0 0 0 0 0 0 -8.5553 5.0231 0.3165 C 0 0 0 0 0 0 -8.2873 6.3839 0.0434 C 0 0 0 0 0 0 -9.3648 7.2769 -0.1053 C 0 0 0 0 0 0 -10.6864 6.8034 -0.0294 C 0 0 0 0 0 0 -10.9582 5.4426 0.2159 C 0 0 0 0 0 0 -12.6247 4.9740 0.2108 Cl 0 0 0 0 0 0 -6.9693 6.9070 -0.0391 N 0 0 0 0 0 0 -5.8638 6.2791 -0.4729 C 0 0 0 0 0 0 -5.8368 5.1153 -0.8774 O 0 0 0 0 0 0 -4.5501 7.0584 -0.4350 C 0 0 0 0 0 0 -3.4343 6.5203 0.9030 S 0 0 0 0 0 0 -2.9475 4.8494 0.6016 C 0 0 0 0 0 0 -3.6199 3.9109 -0.1098 N 0 0 0 0 0 0 -4.5301 4.1052 -0.5455 H 0 0 0 0 0 0 -2.9147 2.7131 -0.0957 C 0 0 0 0 0 0 -3.1872 1.4741 -0.6667 C 0 0 0 0 0 0 -2.2348 0.4554 -0.4467 C 0 0 0 0 0 0 -1.0695 0.6890 0.3146 C 0 0 0 0 0 0 -0.8054 1.9511 0.8913 C 0 0 0 0 0 0 -1.7517 2.9477 0.6681 C 0 0 0 0 0 0 -9.8265 1.1754 3.1434 H 0 0 0 0 0 0 -11.3293 1.7630 3.8591 H 0 0 0 0 0 0 -11.1745 0.0708 3.3949 H 0 0 0 0 0 0 -12.5383 1.2984 1.7068 H 0 0 0 0 0 0 -11.0633 0.7199 0.9706 H 0 0 0 0 0 0 -7.7398 4.3321 0.4707 H 0 0 0 0 0 0 -9.1959 8.3260 -0.3013 H 0 0 0 0 0 0 -11.5089 7.4895 -0.1736 H 0 0 0 0 0 0 -6.8745 7.8859 0.1877 H 0 0 0 0 0 0 -4.7474 8.1246 -0.3187 H 0 0 0 0 0 0 -4.0408 6.9398 -1.3922 H 0 0 0 0 0 0 -4.0791 1.2823 -1.2498 H 0 0 0 0 0 0 -2.4007 -0.5288 -0.8698 H 0 0 0 0 0 0 -0.3650 -0.1221 0.4590 H 0 0 0 0 0 0 0.0923 2.1097 1.4741 H 0 0 0 0 0 0 -1.8131 4.2775 1.0836 N 0 3 0 0 0 0 -1.1426 4.7723 1.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00983261 > -6.63866 > 0.000125468 > 1 > ZINC00983261-945 $$$$ ZINC00983528 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.1418 4.8521 1.8027 C 0 0 0 0 0 0 -1.0256 5.8007 1.0091 C 0 0 0 0 0 0 -1.3263 7.0691 1.5494 C 0 0 0 0 0 0 -2.1411 7.9700 0.8398 C 0 0 0 0 0 0 -2.6635 7.6060 -0.4133 C 0 0 0 0 0 0 -2.3684 6.3430 -0.9597 C 0 0 0 0 0 0 -1.5409 5.4304 -0.2589 C 0 0 0 0 0 0 -1.2212 4.1342 -0.7524 N 0 0 0 0 0 0 -1.3267 3.6188 -1.9886 C 0 0 0 0 0 0 -1.7541 4.2227 -2.9693 O 0 0 0 0 0 0 -0.8559 2.1709 -2.1466 C 0 0 0 0 0 0 -0.4033 1.6693 -0.8875 O 0 0 0 0 0 0 0.0523 0.3715 -0.8299 C 0 0 0 0 0 0 0.1234 -0.4995 -1.9478 C 0 0 0 0 0 0 0.6039 -1.8158 -1.7941 C 0 0 0 0 0 0 1.0158 -2.2672 -0.5267 C 0 0 0 0 0 0 0.9523 -1.4130 0.5894 C 0 0 0 0 0 0 0.4710 -0.0982 0.4328 C 0 0 0 0 0 0 1.5996 -3.9509 -0.3376 S 0 0 0 0 0 0 2.6699 -4.1517 -1.3234 O 0 0 0 0 0 0 1.8187 -4.2322 1.0884 O 0 0 0 0 0 0 0.2622 -4.8996 -0.8866 N 0 0 1 0 0 0 -0.9470 -5.2330 -0.1112 C 0 0 0 0 0 0 -1.5170 -3.9930 0.6024 C 0 0 0 0 0 0 -1.9936 -5.7641 -1.1060 C 0 0 0 0 0 0 -0.6104 -6.3384 0.9060 C 0 0 0 0 0 0 -3.6722 8.7078 -1.2760 Cl 0 0 0 0 0 0 0.7425 4.5802 1.2253 H 0 0 0 0 0 0 0.1973 5.3082 2.7332 H 0 0 0 0 0 0 -0.6878 3.9431 2.0567 H 0 0 0 0 0 0 -0.9342 7.3613 2.5127 H 0 0 0 0 0 0 -2.3699 8.9402 1.2560 H 0 0 0 0 0 0 -2.7987 6.0975 -1.9183 H 0 0 0 0 0 0 -0.8006 3.4937 -0.0954 H 0 0 0 0 0 0 -0.0511 2.1483 -2.8829 H 0 0 0 0 0 0 -1.6889 1.5753 -2.5231 H 0 0 0 0 0 0 -0.1803 -0.1846 -2.9347 H 0 0 0 0 0 0 0.6673 -2.4823 -2.6414 H 0 0 0 0 0 0 1.2705 -1.7723 1.5576 H 0 0 0 0 0 0 0.4229 0.5556 1.2914 H 0 0 0 0 0 0 0.1745 -4.9137 -1.9001 H 0 0 0 0 0 0 -1.7269 -3.1820 -0.0956 H 0 0 0 0 0 0 -2.4521 -4.2308 1.1111 H 0 0 0 0 0 0 -0.8354 -3.6159 1.3652 H 0 0 0 0 0 0 -1.6310 -6.6459 -1.6366 H 0 0 0 0 0 0 -2.9139 -6.0522 -0.5958 H 0 0 0 0 0 0 -2.2591 -5.0141 -1.8521 H 0 0 0 0 0 0 0.0990 -5.9988 1.6605 H 0 0 0 0 0 0 -1.5017 -6.6746 1.4368 H 0 0 0 0 0 0 -0.1716 -7.2098 0.4185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00983528 > -4.55014 > 5.92316e-05 > 1 > 22_R_19_23_41 > 22_R_19_23_41 > ZINC00983528-946 $$$$ ZINC00983535 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4971 0.2425 -1.7267 C 0 0 0 0 0 0 -0.3032 0.3792 -0.7954 C 0 0 0 0 0 0 0.7967 -0.4900 -0.9588 C 0 0 0 0 0 0 1.9172 -0.3895 -0.1146 C 0 0 0 0 0 0 1.9426 0.5805 0.9018 C 0 0 0 0 0 0 0.8506 1.4519 1.0735 C 0 0 0 0 0 0 -0.2792 1.3655 0.2229 C 0 0 0 0 0 0 -1.4175 2.2073 0.3576 N 0 0 0 0 0 0 -1.5819 3.3588 1.0303 C 0 0 0 0 0 0 -0.7139 3.9164 1.6975 O 0 0 0 0 0 0 -2.9682 3.9987 0.9203 C 0 0 0 0 0 0 -3.8229 3.1693 0.1304 O 0 0 0 0 0 0 -5.1216 3.5790 -0.0711 C 0 0 0 0 0 0 -5.6632 4.7901 0.4323 C 0 0 0 0 0 0 -7.0071 5.1289 0.1757 C 0 0 0 0 0 0 -7.8153 4.2602 -0.5807 C 0 0 0 0 0 0 -7.2899 3.0586 -1.0893 C 0 0 0 0 0 0 -5.9458 2.7234 -0.8323 C 0 0 0 0 0 0 -9.5305 4.6752 -0.8867 S 0 0 0 0 0 0 -9.7460 6.0950 -0.5734 O 0 0 0 0 0 0 -9.9087 4.1145 -2.1907 O 0 0 0 0 0 0 -10.3629 3.7509 0.2980 N 0 0 2 0 0 0 -10.2650 4.0867 1.7203 C 0 0 0 0 0 0 -9.1100 3.3214 2.3993 C 0 0 0 0 0 0 -9.7311 2.5749 3.5827 C 0 0 0 0 0 0 -11.1927 2.3765 3.1909 C 0 0 0 0 0 0 -11.5510 3.6616 2.4466 C 0 0 0 0 0 0 3.2542 -1.4582 -0.3240 Cl 0 0 0 0 0 0 -1.6752 1.1770 -2.2599 H 0 0 0 0 0 0 -1.3343 -0.5378 -2.4709 H 0 0 0 0 0 0 -2.3940 -0.0163 -1.1634 H 0 0 0 0 0 0 0.7912 -1.2423 -1.7339 H 0 0 0 0 0 0 2.8004 0.6556 1.5535 H 0 0 0 0 0 0 0.9047 2.1746 1.8731 H 0 0 0 0 0 0 -2.2381 1.9396 -0.1653 H 0 0 0 0 0 0 -3.3728 4.1236 1.9258 H 0 0 0 0 0 0 -2.8577 4.9839 0.4649 H 0 0 0 0 0 0 -5.0720 5.4796 1.0158 H 0 0 0 0 0 0 -7.4253 6.0499 0.5562 H 0 0 0 0 0 0 -7.9202 2.4063 -1.6764 H 0 0 0 0 0 0 -5.5430 1.8012 -1.2250 H 0 0 0 0 0 0 -10.3571 2.7569 0.0820 H 0 0 0 0 0 0 -10.1337 5.1660 1.8233 H 0 0 0 0 0 0 -8.6567 2.5997 1.7185 H 0 0 0 0 0 0 -8.3150 3.9925 2.7275 H 0 0 0 0 0 0 -9.6751 3.1956 4.4783 H 0 0 0 0 0 0 -9.2226 1.6349 3.8007 H 0 0 0 0 0 0 -11.8392 2.1954 4.0505 H 0 0 0 0 0 0 -11.2853 1.5225 2.5184 H 0 0 0 0 0 0 -11.8234 4.4306 3.1715 H 0 0 0 0 0 0 -12.4076 3.5374 1.7818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00983535 > 3.34026 > 0.000117863 > 1 > 22_S_19_23_42 > 22_S_19_23_42 > ZINC00983535-947 $$$$ ZINC00983544 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.1116 4.8848 1.7875 C 0 0 0 0 0 0 -0.9992 5.8331 0.9859 C 0 0 0 0 0 0 -1.4852 5.4469 -0.2922 C 0 0 0 0 0 0 -2.3109 6.3376 -1.0203 C 0 0 0 0 0 0 -2.6413 7.5986 -0.4941 C 0 0 0 0 0 0 -2.1625 7.9781 0.7709 C 0 0 0 0 0 0 -1.3501 7.1024 1.5137 C 0 0 0 0 0 0 -0.8152 7.6165 3.0755 Cl 0 0 0 0 0 0 -1.1582 4.1480 -0.7752 N 0 0 0 0 0 0 -1.1711 3.6532 -2.0244 C 0 0 0 0 0 0 -1.5052 4.2804 -3.0269 O 0 0 0 0 0 0 -0.7166 2.1985 -2.1668 C 0 0 0 0 0 0 -0.3414 1.6821 -0.8884 O 0 0 0 0 0 0 0.0957 0.3788 -0.8157 C 0 0 0 0 0 0 0.2079 -0.4887 -1.9330 C 0 0 0 0 0 0 0.6649 -1.8113 -1.7633 C 0 0 0 0 0 0 1.0124 -2.2727 -0.4803 C 0 0 0 0 0 0 0.9079 -1.4221 0.6356 C 0 0 0 0 0 0 0.4498 -0.1011 0.4629 C 0 0 0 0 0 0 1.5670 -3.9641 -0.2727 S 0 0 0 0 0 0 2.6725 -4.1765 -1.2163 O 0 0 0 0 0 0 1.7262 -4.2516 1.1600 O 0 0 0 0 0 0 0.2403 -4.8943 -0.8766 N 0 0 1 0 0 0 -1.0022 -5.2149 -0.1499 C 0 0 0 0 0 0 -1.5843 -3.9701 0.5452 C 0 0 0 0 0 0 -2.0157 -5.7300 -1.1865 C 0 0 0 0 0 0 -0.7191 -6.3274 0.8758 C 0 0 0 0 0 0 0.5920 4.3573 1.1435 H 0 0 0 0 0 0 0.4934 5.4061 2.5278 H 0 0 0 0 0 0 -0.7245 4.1503 2.3099 H 0 0 0 0 0 0 -2.7146 6.0715 -1.9859 H 0 0 0 0 0 0 -3.2701 8.2707 -1.0596 H 0 0 0 0 0 0 -2.4233 8.9438 1.1788 H 0 0 0 0 0 0 -0.7988 3.4918 -0.0975 H 0 0 0 0 0 0 0.1265 2.1664 -2.8586 H 0 0 0 0 0 0 -1.5379 1.6195 -2.5917 H 0 0 0 0 0 0 -0.0462 -0.1662 -2.9315 H 0 0 0 0 0 0 0.7595 -2.4752 -2.6097 H 0 0 0 0 0 0 1.1769 -1.7889 1.6158 H 0 0 0 0 0 0 0.3701 0.5499 1.3214 H 0 0 0 0 0 0 0.1922 -4.9046 -1.8928 H 0 0 0 0 0 0 -1.7561 -3.1542 -0.1575 H 0 0 0 0 0 0 -2.5415 -4.1976 1.0158 H 0 0 0 0 0 0 -0.9286 -3.6042 1.3357 H 0 0 0 0 0 0 -1.6436 -6.6146 -1.7057 H 0 0 0 0 0 0 -2.9587 -6.0082 -0.7135 H 0 0 0 0 0 0 -2.2427 -4.9745 -1.9398 H 0 0 0 0 0 0 -0.0355 -5.9989 1.6585 H 0 0 0 0 0 0 -1.6344 -6.6540 1.3703 H 0 0 0 0 0 0 -0.2724 -7.2028 0.4027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00983544 > -2.13626 > 0.000102185 > 1 > 23_R_20_24_41 > 23_R_20_24_41 > ZINC00983544-948 $$$$ ZINC00983550 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.7064 7.7765 11.3588 C 0 0 0 0 0 0 -4.8366 7.0918 10.3207 C 0 0 0 0 0 0 -5.4191 6.5816 9.1427 C 0 0 0 0 0 0 -4.6208 5.9448 8.1737 C 0 0 0 0 0 0 -3.2290 5.8130 8.3631 C 0 0 0 0 0 0 -2.6486 6.3197 9.5517 C 0 0 0 0 0 0 -3.4451 6.9568 10.5233 C 0 0 0 0 0 0 -2.6987 7.5620 11.9596 Cl 0 0 0 0 0 0 -2.4973 5.1469 7.3410 N 0 0 0 0 0 0 -1.1720 5.0642 7.1333 C 0 0 0 0 0 0 -0.3156 5.5917 7.8385 O 0 0 0 0 0 0 -0.7378 4.2515 5.9109 C 0 0 0 0 0 0 -1.8860 3.8646 5.1537 O 0 0 0 0 0 0 -1.6895 3.1296 4.0061 C 0 0 0 0 0 0 -2.8418 2.7820 3.2699 C 0 0 0 0 0 0 -2.7388 2.0322 2.0815 C 0 0 0 0 0 0 -1.4725 1.6239 1.6248 C 0 0 0 0 0 0 -0.3121 1.9585 2.3475 C 0 0 0 0 0 0 -0.4184 2.7102 3.5351 C 0 0 0 0 0 0 -1.3455 0.6922 0.0993 S 0 0 0 0 0 0 -2.2635 -0.4491 0.2106 O 0 0 0 0 0 0 0.0726 0.4959 -0.2344 O 0 0 0 0 0 0 -2.0450 1.7532 -1.0734 N 0 0 2 0 0 0 -1.3781 2.8978 -1.7213 C 0 0 0 0 0 0 -0.4113 2.3788 -2.8011 C 0 0 0 0 0 0 -2.4749 3.7442 -2.3905 C 0 0 0 0 0 0 -0.6297 3.7677 -0.6944 C 0 0 0 0 0 0 -5.3729 8.8030 11.5141 H 0 0 0 0 0 0 -6.7523 7.8032 11.0531 H 0 0 0 0 0 0 -5.6453 7.2488 12.3111 H 0 0 0 0 0 0 -6.4823 6.6756 8.9759 H 0 0 0 0 0 0 -5.0911 5.5622 7.2794 H 0 0 0 0 0 0 -1.5920 6.2286 9.7503 H 0 0 0 0 0 0 -3.0350 4.6845 6.6220 H 0 0 0 0 0 0 -0.1899 3.3742 6.2580 H 0 0 0 0 0 0 -0.0665 4.8645 5.3075 H 0 0 0 0 0 0 -3.8152 3.0918 3.6214 H 0 0 0 0 0 0 -3.6206 1.7601 1.5209 H 0 0 0 0 0 0 0.6538 1.6381 1.9839 H 0 0 0 0 0 0 0.4925 2.9487 4.0632 H 0 0 0 0 0 0 -3.0608 1.7829 -1.0253 H 0 0 0 0 0 0 -0.9207 1.7311 -3.5156 H 0 0 0 0 0 0 0.0339 3.2002 -3.3634 H 0 0 0 0 0 0 0.4107 1.8049 -2.3735 H 0 0 0 0 0 0 -3.1890 4.1295 -1.6617 H 0 0 0 0 0 0 -2.0491 4.6032 -2.9112 H 0 0 0 0 0 0 -3.0333 3.1659 -3.1283 H 0 0 0 0 0 0 0.2024 3.2304 -0.2388 H 0 0 0 0 0 0 -0.2051 4.6534 -1.1687 H 0 0 0 0 0 0 -1.2879 4.1133 0.1034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00983550 > -1.0891 > 8.09925e-05 > 1 > 23_S_20_24_41 > 23_S_20_24_41 > ZINC00983550-949 $$$$ ZINC00983559 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.0683 0.8014 0.7220 C 0 0 0 0 0 0 0.7268 1.4246 0.3835 C 0 0 0 0 0 0 -0.4219 1.0584 1.1140 C 0 0 0 0 0 0 -1.6710 1.6308 0.8076 C 0 0 0 0 0 0 -1.7913 2.5812 -0.2280 C 0 0 0 0 0 0 -0.6364 2.9407 -0.9650 C 0 0 0 0 0 0 0.6147 2.3691 -0.6611 C 0 0 0 0 0 0 1.9999 2.8347 -1.5834 Cl 0 0 0 0 0 0 -3.0908 3.1024 -0.4799 N 0 0 0 0 0 0 -3.4774 4.1511 -1.2263 C 0 0 0 0 0 0 -2.7183 4.8863 -1.8527 O 0 0 0 0 0 0 -4.9832 4.4232 -1.2656 C 0 0 0 0 0 0 -5.6546 3.5663 -0.3404 O 0 0 0 0 0 0 -7.0221 3.6778 -0.2264 C 0 0 0 0 0 0 -7.8159 4.5730 -0.9894 C 0 0 0 0 0 0 -9.2125 4.6195 -0.8049 C 0 0 0 0 0 0 -9.8212 3.7760 0.1428 C 0 0 0 0 0 0 -9.0469 2.8807 0.9027 C 0 0 0 0 0 0 -7.6512 2.8357 0.7148 C 0 0 0 0 0 0 -11.5922 3.8516 0.3990 S 0 0 0 0 0 0 -12.2105 4.5767 -0.7200 O 0 0 0 0 0 0 -12.0534 2.5127 0.7897 O 0 0 0 0 0 0 -11.7325 4.8394 1.7972 N 0 0 2 0 0 0 -11.4168 6.2687 1.7437 C 0 0 0 0 0 0 -9.9388 6.5307 2.1013 C 0 0 0 0 0 0 -9.9513 7.5359 3.2557 C 0 0 0 0 0 0 -11.2987 7.3225 3.9400 C 0 0 0 0 0 0 -12.2544 7.0276 2.7851 C 0 0 0 0 0 0 2.4644 0.2643 -0.1404 H 0 0 0 0 0 0 2.7845 1.5744 1.0024 H 0 0 0 0 0 0 1.9877 0.0982 1.5510 H 0 0 0 0 0 0 -0.3513 0.3355 1.9137 H 0 0 0 0 0 0 -2.5364 1.3333 1.3822 H 0 0 0 0 0 0 -0.6798 3.6501 -1.7768 H 0 0 0 0 0 0 -3.8617 2.6549 -0.0052 H 0 0 0 0 0 0 -5.1528 5.4712 -1.0137 H 0 0 0 0 0 0 -5.3381 4.2481 -2.2823 H 0 0 0 0 0 0 -7.3824 5.2340 -1.7248 H 0 0 0 0 0 0 -9.8223 5.2991 -1.3829 H 0 0 0 0 0 0 -9.5296 2.2325 1.6197 H 0 0 0 0 0 0 -7.0579 2.1463 1.2975 H 0 0 0 0 0 0 -11.4290 4.3561 2.6393 H 0 0 0 0 0 0 -11.6519 6.6484 0.7471 H 0 0 0 0 0 0 -9.4405 5.6167 2.4273 H 0 0 0 0 0 0 -9.3759 6.9135 1.2488 H 0 0 0 0 0 0 -9.9011 8.5510 2.8588 H 0 0 0 0 0 0 -9.1087 7.4058 3.9358 H 0 0 0 0 0 0 -11.6112 8.1822 4.5339 H 0 0 0 0 0 0 -11.2459 6.4593 4.6050 H 0 0 0 0 0 0 -12.5945 7.9701 2.3529 H 0 0 0 0 0 0 -13.1469 6.4873 3.1057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00983559 > 9.43163 > 7.68851e-05 > 1 > 23_S_20_24_42 > 23_S_20_24_42 > ZINC00983559-950 $$$$ ZINC00983582 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.3164 2.3328 -2.7943 C 0 0 0 0 0 0 -1.3114 2.8559 -1.7425 C 0 0 0 0 0 0 -2.4008 3.6838 -2.4460 C 0 0 0 0 0 0 -0.5936 3.7453 -0.7103 C 0 0 0 0 0 0 -1.9820 1.7132 -1.0951 N 0 0 1 0 0 0 -1.2989 0.6731 0.1056 S 0 0 0 0 0 0 -2.2088 -0.4753 0.2108 O 0 0 0 0 0 0 0.1279 0.4860 -0.1943 O 0 0 0 0 0 0 -1.4681 1.6219 1.6164 C 0 0 0 0 0 0 -0.3270 1.9762 2.3601 C 0 0 0 0 0 0 -0.4663 2.7409 3.5360 C 0 0 0 0 0 0 -1.7513 3.1535 3.9742 C 0 0 0 0 0 0 -2.8839 2.7862 3.2172 C 0 0 0 0 0 0 -2.7478 2.0234 2.0404 C 0 0 0 0 0 0 -1.9797 3.9000 5.1083 O 0 0 0 0 0 0 -0.8521 4.3065 5.8858 C 0 0 0 0 0 0 -1.3207 5.1288 7.0889 C 0 0 0 0 0 0 -0.4853 5.6718 7.8073 O 0 0 0 0 0 0 -2.6510 5.2011 7.2668 N 0 0 0 0 0 0 -3.4111 5.8716 8.2654 C 0 0 0 0 0 0 -4.8021 5.9802 8.0472 C 0 0 0 0 0 0 -5.6282 6.6198 8.9919 C 0 0 0 0 0 0 -5.0698 7.1527 10.1689 C 0 0 0 0 0 0 -3.6870 7.0432 10.4017 C 0 0 0 0 0 0 -2.8597 6.4046 9.4577 C 0 0 0 0 0 0 -3.1542 7.5499 11.5381 F 0 0 0 0 0 0 -0.8041 1.6717 -3.5117 H 0 0 0 0 0 0 0.1336 3.1513 -3.3570 H 0 0 0 0 0 0 0.5011 1.7718 -2.3417 H 0 0 0 0 0 0 -3.1342 4.0714 -1.7379 H 0 0 0 0 0 0 -1.9714 4.5404 -2.9679 H 0 0 0 0 0 0 -2.9375 3.0914 -3.1886 H 0 0 0 0 0 0 0.2330 3.2213 -0.2300 H 0 0 0 0 0 0 -0.1667 4.6290 -1.1862 H 0 0 0 0 0 0 -1.2723 4.0944 0.0685 H 0 0 0 0 0 0 -2.9988 1.7334 -1.0704 H 0 0 0 0 0 0 0.6496 1.6608 2.0216 H 0 0 0 0 0 0 0.4305 2.9944 4.0809 H 0 0 0 0 0 0 -3.8677 3.0907 3.5435 H 0 0 0 0 0 0 -3.6145 1.7362 1.4640 H 0 0 0 0 0 0 -0.3037 3.4386 6.2548 H 0 0 0 0 0 0 -0.1736 4.9191 5.2901 H 0 0 0 0 0 0 -3.1680 4.7245 6.5418 H 0 0 0 0 0 0 -5.2496 5.5773 7.1498 H 0 0 0 0 0 0 -6.6907 6.7019 8.8151 H 0 0 0 0 0 0 -5.6972 7.6439 10.8982 H 0 0 0 0 0 0 -1.8066 6.3344 9.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC00983582 > 0.0813087 > 0.00012912 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC00983582-951 $$$$ ZINC00983589 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.4398 4.4912 -0.7444 C 0 0 0 0 0 0 -1.5942 4.2084 -1.9980 C 0 0 0 0 0 0 -0.7466 5.4356 -2.3597 C 0 0 0 0 0 0 -0.6998 2.9665 -1.8286 C 0 0 0 0 0 0 -1.5072 1.7625 -1.6343 N 0 0 1 0 0 0 -1.1140 0.6573 -0.3839 S 0 0 0 0 0 0 -2.0299 -0.4815 -0.5311 O 0 0 0 0 0 0 0.3444 0.4762 -0.4037 O 0 0 0 0 0 0 -1.5733 1.5582 1.0952 C 0 0 0 0 0 0 -0.6027 2.2964 1.7974 C 0 0 0 0 0 0 -0.9712 3.0230 2.9475 C 0 0 0 0 0 0 -2.3152 3.0102 3.4025 C 0 0 0 0 0 0 -3.2725 2.2569 2.6906 C 0 0 0 0 0 0 -2.9075 1.5303 1.5401 C 0 0 0 0 0 0 -2.7632 3.6907 4.5124 O 0 0 0 0 0 0 -1.8261 4.4894 5.2369 C 0 0 0 0 0 0 -2.5273 5.1729 6.4133 C 0 0 0 0 0 0 -1.9153 6.0085 7.0736 O 0 0 0 0 0 0 -3.7995 4.7997 6.6345 N 0 0 0 0 0 0 -4.7261 5.2299 7.6248 C 0 0 0 0 0 0 -6.0741 4.8462 7.4514 C 0 0 0 0 0 0 -7.0530 5.2219 8.3919 C 0 0 0 0 0 0 -6.6907 5.9817 9.5199 C 0 0 0 0 0 0 -5.3499 6.3626 9.7083 C 0 0 0 0 0 0 -4.3701 5.9883 8.7684 C 0 0 0 0 0 0 -5.0032 7.0869 10.7979 F 0 0 0 0 0 0 -3.0462 5.3880 -0.8752 H 0 0 0 0 0 0 -3.1252 3.6731 -0.5254 H 0 0 0 0 0 0 -1.8115 4.6439 0.1338 H 0 0 0 0 0 0 -2.2740 4.0299 -2.8332 H 0 0 0 0 0 0 -0.1761 5.2649 -3.2735 H 0 0 0 0 0 0 -1.3721 6.3131 -2.5267 H 0 0 0 0 0 0 -0.0378 5.6787 -1.5673 H 0 0 0 0 0 0 -0.0138 3.0970 -0.9902 H 0 0 0 0 0 0 -0.0760 2.8165 -2.7112 H 0 0 0 0 0 0 -2.5120 1.8946 -1.7201 H 0 0 0 0 0 0 0.4196 2.3011 1.4472 H 0 0 0 0 0 0 -0.2011 3.5787 3.4609 H 0 0 0 0 0 0 -4.2976 2.2346 3.0309 H 0 0 0 0 0 0 -3.6402 0.9507 0.9973 H 0 0 0 0 0 0 -1.0157 3.8736 5.6298 H 0 0 0 0 0 0 -1.3973 5.2596 4.5939 H 0 0 0 0 0 0 -4.1354 4.1343 5.9528 H 0 0 0 0 0 0 -6.3721 4.2627 6.5920 H 0 0 0 0 0 0 -8.0825 4.9273 8.2494 H 0 0 0 0 0 0 -7.4359 6.2728 10.2457 H 0 0 0 0 0 0 -3.3527 6.2937 8.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC00983589 > -8.80571 > 6.11071e-05 > 1 > 5_S_6_4_36 > 5_S_6_4_36 > ZINC00983589-952 $$$$ ZINC00983596 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.4649 4.4072 -0.7179 C 0 0 0 0 0 0 -1.6162 4.1334 -1.9714 C 0 0 0 0 0 0 -0.8201 5.3857 -2.3627 C 0 0 0 0 0 0 -0.6723 2.9315 -1.7836 C 0 0 0 0 0 0 -1.4302 1.7008 -1.5597 N 0 0 1 0 0 0 -0.9814 0.6360 -0.2930 S 0 0 0 0 0 0 -1.8542 -0.5398 -0.4082 O 0 0 0 0 0 0 0.4826 0.5106 -0.3262 O 0 0 0 0 0 0 -1.4594 1.5480 1.1732 C 0 0 0 0 0 0 -0.5065 2.3238 1.8591 C 0 0 0 0 0 0 -0.8904 3.0596 2.9984 C 0 0 0 0 0 0 -2.2322 3.0188 3.4579 C 0 0 0 0 0 0 -3.1717 2.2290 2.7622 C 0 0 0 0 0 0 -2.7911 1.4923 1.6233 C 0 0 0 0 0 0 -2.6954 3.7062 4.5567 O 0 0 0 0 0 0 -1.7721 4.5135 5.2881 C 0 0 0 0 0 0 -2.4897 5.1867 6.4611 C 0 0 0 0 0 0 -1.8700 5.9713 7.1749 O 0 0 0 0 0 0 -3.7814 4.8608 6.6245 N 0 0 0 0 0 0 -4.7322 5.2915 7.5865 C 0 0 0 0 0 0 -4.4466 6.1534 8.6741 C 0 0 0 0 0 0 -5.4687 6.5157 9.5737 C 0 0 0 0 0 0 -6.7748 6.0229 9.3976 C 0 0 0 0 0 0 -7.0627 5.1648 8.3211 C 0 0 0 0 0 0 -6.0441 4.8015 7.4212 C 0 0 0 0 0 0 -6.3226 3.9736 6.3843 F 0 0 0 0 0 0 -7.7530 6.3738 10.2641 F 0 0 0 0 0 0 -3.1177 3.5680 -0.4798 H 0 0 0 0 0 0 -1.8382 4.5995 0.1536 H 0 0 0 0 0 0 -3.1058 5.2778 -0.8611 H 0 0 0 0 0 0 -2.2934 3.9116 -2.7983 H 0 0 0 0 0 0 -0.2485 5.2195 -3.2766 H 0 0 0 0 0 0 -1.4809 6.2343 -2.5427 H 0 0 0 0 0 0 -0.1169 5.6723 -1.5798 H 0 0 0 0 0 0 0.0127 3.1059 -0.9525 H 0 0 0 0 0 0 -0.0483 2.7883 -2.6671 H 0 0 0 0 0 0 -2.4403 1.7935 -1.6341 H 0 0 0 0 0 0 0.5140 2.3502 1.5048 H 0 0 0 0 0 0 -0.1343 3.6448 3.4996 H 0 0 0 0 0 0 -4.1948 2.1862 3.1074 H 0 0 0 0 0 0 -3.5101 0.8843 1.0933 H 0 0 0 0 0 0 -0.9571 3.9058 5.6841 H 0 0 0 0 0 0 -1.3486 5.2901 4.6495 H 0 0 0 0 0 0 -4.1310 4.2114 5.9311 H 0 0 0 0 0 0 -3.4572 6.5490 8.8442 H 0 0 0 0 0 0 -5.2519 7.1733 10.4030 H 0 0 0 0 0 0 -8.0642 4.7857 8.1863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 M END > ZINC00983596 > -23.7691 > 9.94888e-05 > 1 > 5_S_6_4_37 > 5_S_6_4_37 > ZINC00983596-953 $$$$ ZINC00983605 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.4412 2.7449 -2.2762 C 0 0 0 0 0 0 1.3908 3.3016 -1.2063 C 0 0 0 0 0 0 1.5571 2.3640 0.0025 C 0 0 1 0 0 0 1.8834 1.3866 -0.3592 H 0 0 0 0 0 0 2.6112 2.8785 0.9922 C 0 0 0 0 0 0 0.2748 2.2179 0.6969 N 0 0 2 0 0 0 -0.4248 0.6581 0.8520 S 0 0 0 0 0 0 -1.7312 0.8498 1.4947 O 0 0 0 0 0 0 -0.3132 -0.0021 -0.4567 O 0 0 0 0 0 0 0.6787 -0.1501 2.0076 C 0 0 0 0 0 0 1.4345 -1.2667 1.6047 C 0 0 0 0 0 0 2.3160 -1.8812 2.5173 C 0 0 0 0 0 0 2.4459 -1.3774 3.8375 C 0 0 0 0 0 0 1.6816 -0.2555 4.2219 C 0 0 0 0 0 0 0.7994 0.3602 3.3123 C 0 0 0 0 0 0 3.2813 -1.9126 4.7916 O 0 0 0 0 0 0 4.0640 -3.0544 4.4415 C 0 0 0 0 0 0 4.9113 -3.4882 5.6406 C 0 0 0 0 0 0 5.6873 -4.4328 5.5187 O 0 0 0 0 0 0 4.7383 -2.7811 6.7683 N 0 0 0 0 0 0 5.3496 -2.9039 8.0435 C 0 0 0 0 0 0 6.2842 -3.9081 8.3975 C 0 0 0 0 0 0 6.8289 -3.9381 9.6967 C 0 0 0 0 0 0 6.4469 -2.9735 10.6472 C 0 0 0 0 0 0 5.5179 -1.9758 10.3014 C 0 0 0 0 0 0 4.9725 -1.9435 9.0048 C 0 0 0 0 0 0 4.0766 -0.9816 8.6730 F 0 0 0 0 0 0 6.9727 -3.0063 11.8936 F 0 0 0 0 0 0 0.7761 1.7689 -2.6296 H 0 0 0 0 0 0 -0.5731 2.6243 -1.8951 H 0 0 0 0 0 0 0.3915 3.4105 -3.1381 H 0 0 0 0 0 0 1.0440 4.2834 -0.8804 H 0 0 0 0 0 0 2.3664 3.4663 -1.6662 H 0 0 0 0 0 0 2.3365 3.8525 1.3987 H 0 0 0 0 0 0 2.7364 2.1922 1.8302 H 0 0 0 0 0 0 3.5838 2.9830 0.5102 H 0 0 0 0 0 0 -0.4337 2.8496 0.3284 H 0 0 0 0 0 0 1.3338 -1.6455 0.5978 H 0 0 0 0 0 0 2.8792 -2.7366 2.1763 H 0 0 0 0 0 0 1.7722 0.1369 5.2245 H 0 0 0 0 0 0 0.2135 1.2211 3.6004 H 0 0 0 0 0 0 3.4227 -3.8881 4.1514 H 0 0 0 0 0 0 4.7322 -2.8239 3.6104 H 0 0 0 0 0 0 4.0666 -2.0288 6.6806 H 0 0 0 0 0 0 6.6000 -4.6662 7.6976 H 0 0 0 0 0 0 7.5419 -4.7032 9.9672 H 0 0 0 0 0 0 5.2238 -1.2363 11.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC00983605 > 3_R_6_2_5_4 > -20.9071 > 0.000124479 > 1 > 3_R_6_2_5_4 > 6_R_7_3_37 > 3_R_6_2_5_4 > 6_R_7_3_37 > ZINC00983605-954 $$$$ ZINC00983606 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.8955 -2.6001 -3.2541 C 0 0 0 0 0 0 2.0569 -4.1261 -3.3029 C 0 0 0 0 0 0 1.3466 -4.8535 -2.1480 C 0 0 2 0 0 0 1.7063 -4.4456 -1.2018 H 0 0 0 0 0 0 1.6348 -6.3603 -2.1488 C 0 0 0 0 0 0 -0.0996 -4.6429 -2.2386 N 0 0 1 0 0 0 -1.0075 -4.2095 -0.8466 S 0 0 0 0 0 0 -0.5440 -5.0550 0.2630 O 0 0 0 0 0 0 -2.4178 -4.1907 -1.2575 O 0 0 0 0 0 0 -0.4872 -2.5204 -0.5548 C 0 0 0 0 0 0 -1.0935 -1.4728 -1.2715 C 0 0 0 0 0 0 -0.6673 -0.1468 -1.0589 C 0 0 0 0 0 0 0.3577 0.1420 -0.1336 C 0 0 0 0 0 0 0.9556 -0.9231 0.5884 C 0 0 0 0 0 0 0.5316 -2.2507 0.3778 C 0 0 0 0 0 0 0.7100 1.4653 0.0055 O 0 0 0 0 0 0 1.7401 1.7966 0.9373 C 0 0 0 0 0 0 1.9732 3.3098 0.9345 C 0 0 0 0 0 0 2.8669 3.7820 1.6327 O 0 0 0 0 0 0 1.1603 4.0277 0.1437 N 0 0 0 0 0 0 1.1001 5.4248 -0.1005 C 0 0 0 0 0 0 1.9017 6.3936 0.5523 C 0 0 0 0 0 0 1.7569 7.7587 0.2342 C 0 0 0 0 0 0 0.8163 8.1653 -0.7300 C 0 0 0 0 0 0 0.0164 7.2076 -1.3789 C 0 0 0 0 0 0 0.1589 5.8439 -1.0633 C 0 0 0 0 0 0 -0.6133 4.9217 -1.6887 F 0 0 0 0 0 0 0.6810 9.4773 -1.0322 F 0 0 0 0 0 0 0.8561 -2.2993 -3.3826 H 0 0 0 0 0 0 2.2478 -2.1949 -2.3050 H 0 0 0 0 0 0 2.4719 -2.1258 -4.0488 H 0 0 0 0 0 0 3.1222 -4.3601 -3.2662 H 0 0 0 0 0 0 1.7021 -4.5046 -4.2629 H 0 0 0 0 0 0 2.7024 -6.5589 -2.0514 H 0 0 0 0 0 0 1.1342 -6.8535 -1.3140 H 0 0 0 0 0 0 1.2892 -6.8347 -3.0678 H 0 0 0 0 0 0 -0.4168 -4.1445 -3.0668 H 0 0 0 0 0 0 -1.8813 -1.6933 -1.9773 H 0 0 0 0 0 0 -1.1333 0.6576 -1.6098 H 0 0 0 0 0 0 1.7398 -0.7523 1.3103 H 0 0 0 0 0 0 0.9825 -3.0663 0.9249 H 0 0 0 0 0 0 1.4604 1.4917 1.9468 H 0 0 0 0 0 0 2.6752 1.3017 0.6708 H 0 0 0 0 0 0 0.4931 3.4689 -0.3732 H 0 0 0 0 0 0 2.6313 6.1214 1.2992 H 0 0 0 0 0 0 2.3680 8.4980 0.7311 H 0 0 0 0 0 0 -0.7060 7.5192 -2.1177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC00983606 > 3_S_6_2_5_4 > -21.3179 > 8.34176e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_37 > 3_S_6_2_5_4 > 6_S_7_3_37 > ZINC00983606-955 $$$$ ZINC00985240 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.0400 14.1447 -0.4648 C 0 0 0 0 0 0 4.0304 12.9450 0.4591 C 0 0 0 0 0 0 5.0418 12.7016 1.3253 C 0 0 0 0 0 0 4.9943 11.5323 2.1991 C 0 0 0 0 0 0 5.8647 11.2343 3.0118 O 0 0 0 0 0 0 3.8952 10.7676 2.0550 N 0 0 0 0 0 0 3.8300 9.9550 2.6455 H 0 0 0 0 0 0 2.8698 11.0440 1.1532 C 0 0 0 0 0 0 2.9282 12.0847 0.3840 N 0 0 0 0 0 0 1.5773 9.7829 1.2583 S 0 0 0 0 0 0 0.3991 10.4219 0.0277 C 0 0 0 0 0 0 -0.8212 9.5255 -0.1574 C 0 0 0 0 0 0 -1.9367 10.0322 -0.2380 O 0 0 0 0 0 0 -0.5798 8.2066 -0.2278 N 0 0 0 0 0 0 -1.4926 7.1214 -0.2975 C 0 0 0 0 0 0 -2.8290 7.2324 -0.7521 C 0 0 0 0 0 0 -3.6590 6.0949 -0.7907 C 0 0 0 0 0 0 -3.1615 4.8426 -0.3837 C 0 0 0 0 0 0 -1.8303 4.7246 0.0588 C 0 0 0 0 0 0 -0.9975 5.8609 0.1019 C 0 0 0 0 0 0 0.3041 5.7474 0.5206 O 0 0 0 0 0 0 0.5275 5.5642 1.8616 C 0 0 0 0 0 0 1.3456 4.4948 2.2761 C 0 0 0 0 0 0 1.6104 4.2919 3.6447 C 0 0 0 0 0 0 1.0607 5.1628 4.6053 C 0 0 0 0 0 0 0.2478 6.2377 4.1962 C 0 0 0 0 0 0 -0.0166 6.4403 2.8278 C 0 0 0 0 0 0 -5.2869 6.2323 -1.3428 Cl 0 0 0 0 0 0 3.0930 14.2410 -0.9973 H 0 0 0 0 0 0 4.2037 15.0618 0.1018 H 0 0 0 0 0 0 4.8368 14.0484 -1.2027 H 0 0 0 0 0 0 5.8916 13.3660 1.3807 H 0 0 0 0 0 0 0.9008 10.5349 -0.9338 H 0 0 0 0 0 0 0.0718 11.4163 0.3341 H 0 0 0 0 0 0 0.3816 7.9339 -0.0820 H 0 0 0 0 0 0 -3.2374 8.1762 -1.0806 H 0 0 0 0 0 0 -3.8019 3.9732 -0.4159 H 0 0 0 0 0 0 -1.4463 3.7632 0.3669 H 0 0 0 0 0 0 1.7713 3.8280 1.5405 H 0 0 0 0 0 0 2.2364 3.4685 3.9572 H 0 0 0 0 0 0 1.2632 5.0070 5.6555 H 0 0 0 0 0 0 -0.1739 6.9070 4.9322 H 0 0 0 0 0 0 -0.6400 7.2692 2.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00985240 > -35.6252 > 8.18315e-05 > 1 > ZINC00985240-956 $$$$ ZINC00985242 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.1357 8.2240 -2.1767 C 0 0 0 0 0 0 3.5460 9.3023 -1.1773 C 0 0 0 0 0 0 3.2513 9.1473 0.2039 C 0 0 0 0 0 0 3.6349 10.1609 1.1153 C 0 0 0 0 0 0 4.3146 11.3065 0.6662 C 0 0 0 0 0 0 4.6046 11.4593 -0.6999 C 0 0 0 0 0 0 4.2199 10.4690 -1.6218 C 0 0 0 0 0 0 4.5800 10.7286 -3.2928 Cl 0 0 0 0 0 0 2.5257 7.9939 0.6169 N 0 0 0 0 0 0 2.4827 7.3918 1.8194 C 0 0 0 0 0 0 3.0885 7.7820 2.8132 O 0 0 0 0 0 0 1.6165 6.1374 1.9430 C 0 0 0 0 0 0 1.1052 5.4032 0.3523 S 0 0 0 0 0 0 0.1073 3.9487 0.8209 C 0 0 0 0 0 0 -0.4865 3.1309 0.0131 N 0 0 0 0 0 0 -1.2322 2.0487 0.5069 C 0 0 0 0 0 0 -1.3124 1.8354 1.8439 C 0 0 0 0 0 0 -0.6605 2.7466 2.7768 C 0 0 0 0 0 0 0.0154 3.7571 2.2007 N 0 0 0 0 0 0 -0.6959 2.6384 3.9986 O 0 0 0 0 0 0 -1.8310 1.1238 -0.4808 C 0 0 0 0 0 0 -1.9947 -0.2500 -0.1879 C 0 0 0 0 0 0 -2.5841 -1.1136 -1.1324 C 0 0 0 0 0 0 -3.0177 -0.6118 -2.3742 C 0 0 0 0 0 0 -2.8606 0.7550 -2.6723 C 0 0 0 0 0 0 -2.2708 1.6192 -1.7290 C 0 0 0 0 0 0 2.0926 8.3562 -2.4643 H 0 0 0 0 0 0 3.7396 8.2462 -3.0827 H 0 0 0 0 0 0 3.2590 7.2243 -1.7604 H 0 0 0 0 0 0 3.4080 10.0865 2.1687 H 0 0 0 0 0 0 4.6053 12.0720 1.3708 H 0 0 0 0 0 0 5.1194 12.3436 -1.0463 H 0 0 0 0 0 0 2.0322 7.5065 -0.1155 H 0 0 0 0 0 0 0.7318 6.4003 2.5237 H 0 0 0 0 0 0 2.1809 5.3990 2.5138 H 0 0 0 0 0 0 -1.8658 1.0003 2.2454 H 0 0 0 0 0 0 0.4749 4.3861 2.8342 H 0 0 0 0 0 0 -1.6585 -0.6584 0.7532 H 0 0 0 0 0 0 -2.7012 -2.1631 -0.9042 H 0 0 0 0 0 0 -3.4692 -1.2748 -3.0981 H 0 0 0 0 0 0 -3.1928 1.1428 -3.6243 H 0 0 0 0 0 0 -2.1590 2.6672 -1.9664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00985242 > -27.0222 > 0.000134501 > 1 > ZINC00985242-957 $$$$ ZINC00985242 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7484 7.7648 -1.9382 C 0 0 0 0 0 0 3.6218 9.0881 -1.1886 C 0 0 0 0 0 0 3.0063 9.1281 0.0915 C 0 0 0 0 0 0 2.8936 10.3662 0.7698 C 0 0 0 0 0 0 3.3958 11.5461 0.1939 C 0 0 0 0 0 0 4.0026 11.5053 -1.0724 C 0 0 0 0 0 0 4.1126 10.2871 -1.7670 C 0 0 0 0 0 0 4.8433 10.3073 -3.3339 Cl 0 0 0 0 0 0 2.4747 7.9189 0.6248 N 0 0 0 0 0 0 2.1868 7.5889 1.8970 C 0 0 0 0 0 0 2.3680 8.3236 2.8647 O 0 0 0 0 0 0 1.6394 6.1811 2.1231 C 0 0 0 0 0 0 0.5417 5.5898 0.7947 S 0 0 0 0 0 0 0.2289 3.8955 1.3489 C 0 0 0 0 0 0 -0.6589 3.2698 0.4897 N 0 0 0 0 0 0 -1.0450 1.9652 0.7442 C 0 0 0 0 0 0 -0.5127 1.3067 1.7957 C 0 0 0 0 0 0 0.4226 1.9919 2.6934 C 0 0 0 0 0 0 0.7491 3.3225 2.3919 N 0 0 0 0 0 0 0.9008 1.4162 3.6680 O 0 0 0 0 0 0 -1.9450 1.3193 -0.2270 C 0 0 0 0 0 0 -1.7332 -0.0196 -0.6226 C 0 0 0 0 0 0 -2.6034 -0.6301 -1.5471 C 0 0 0 0 0 0 -3.6916 0.0917 -2.0744 C 0 0 0 0 0 0 -3.9121 1.4241 -1.6753 C 0 0 0 0 0 0 -3.0421 2.0372 -0.7523 C 0 0 0 0 0 0 4.5441 7.7816 -2.6815 H 0 0 0 0 0 0 3.9888 6.9451 -1.2615 H 0 0 0 0 0 0 2.8143 7.5334 -2.4501 H 0 0 0 0 0 0 2.4132 10.4396 1.7343 H 0 0 0 0 0 0 3.3066 12.4840 0.7224 H 0 0 0 0 0 0 4.3809 12.4135 -1.5186 H 0 0 0 0 0 0 2.3209 7.1792 -0.0418 H 0 0 0 0 0 0 1.0943 6.1555 3.0675 H 0 0 0 0 0 0 2.4833 5.4988 2.2270 H 0 0 0 0 0 0 -0.7744 0.2785 1.9977 H 0 0 0 0 0 0 -1.0273 3.7162 -0.3368 H 0 0 0 0 0 0 -0.8979 -0.5814 -0.2302 H 0 0 0 0 0 0 -2.4358 -1.6532 -1.8516 H 0 0 0 0 0 0 -4.3601 -0.3788 -2.7813 H 0 0 0 0 0 0 -4.7536 1.9734 -2.0726 H 0 0 0 0 0 0 -3.2343 3.0527 -0.4380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00985242 > -13.4436 > 0.000106518 > 1 > ZINC00985242-958 $$$$ ZINC00985359 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0503 5.4418 1.3414 C 0 0 0 0 0 0 -0.1668 4.7316 0.7664 C 0 0 0 0 0 0 -1.4273 5.3448 0.8758 C 0 0 0 0 0 0 -2.5708 4.7137 0.3680 C 0 0 0 0 0 0 -2.4764 3.4551 -0.2637 C 0 0 0 0 0 0 -1.1938 2.8286 -0.4112 C 0 0 0 0 0 0 -0.0320 3.4743 0.1256 C 0 0 0 0 0 0 1.2047 2.9314 0.0439 N 0 0 0 0 0 0 1.3733 1.7518 -0.5698 C 0 0 0 0 0 0 0.3151 1.0421 -1.1479 C 0 0 0 0 0 0 -0.9803 1.5840 -1.0753 C 0 0 0 0 0 0 -1.9760 0.8994 -1.6670 N 0 0 0 0 0 0 -2.2100 -0.4089 -1.2294 N 0 0 0 0 0 0 -3.1611 -0.6904 -0.3280 C 0 0 0 0 0 0 -3.9160 0.1687 0.1310 O 0 0 0 0 0 0 -3.3033 -2.1384 0.0420 C 0 0 0 0 0 0 -2.1752 -2.9860 0.1320 C 0 0 0 0 0 0 -2.3241 -4.3392 0.4970 C 0 0 0 0 0 0 -3.6061 -4.8678 0.7880 C 0 0 0 0 0 0 -4.7240 -4.0144 0.7124 C 0 0 0 0 0 0 -4.5768 -2.6617 0.3494 C 0 0 0 0 0 0 -3.8434 -6.1752 1.1510 O 0 0 0 0 0 0 -2.7342 -7.0560 1.2494 C 0 0 0 0 0 0 2.7907 1.2251 -0.6282 C 0 0 0 0 0 0 -3.6413 2.9082 -0.6850 N 0 0 0 0 0 0 -4.2600 5.5767 0.5654 Br 0 0 0 0 0 0 1.7806 5.6345 0.5546 H 0 0 0 0 0 0 0.7884 6.3943 1.8020 H 0 0 0 0 0 0 1.5272 4.8184 2.0988 H 0 0 0 0 0 0 -1.5322 6.3043 1.3595 H 0 0 0 0 0 0 0.4999 0.1106 -1.6608 H 0 0 0 0 0 0 -2.8141 1.4923 -1.6162 H 0 0 0 0 0 0 -1.6373 -1.1272 -1.6444 H 0 0 0 0 0 0 -1.1840 -2.6042 -0.0643 H 0 0 0 0 0 0 -1.4371 -4.9511 0.5530 H 0 0 0 0 0 0 -5.7059 -4.4032 0.9400 H 0 0 0 0 0 0 -5.4474 -2.0219 0.3052 H 0 0 0 0 0 0 -3.0853 -8.0443 1.5461 H 0 0 0 0 0 0 -2.2229 -7.1619 0.2917 H 0 0 0 0 0 0 -2.0232 -6.7186 2.0048 H 0 0 0 0 0 0 3.2653 1.5308 -1.5606 H 0 0 0 0 0 0 3.3853 1.6110 0.2008 H 0 0 0 0 0 0 2.8027 0.1367 -0.5736 H 0 0 0 0 0 0 -4.4306 3.5276 -0.5302 H 0 0 0 0 0 0 -3.8570 2.0023 -0.2556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00985359 > 17.4322 > 6.21295e-05 > 1 > ZINC00985359-959 $$$$ ZINC00985669 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.2821 2.0092 -1.5069 C 0 0 0 0 0 0 -4.8432 1.6254 -1.2126 C 0 0 0 0 0 0 -4.1176 2.3528 -0.2469 C 0 0 0 0 0 0 -2.7817 2.0195 0.0420 C 0 0 0 0 0 0 -2.1501 0.9551 -0.6359 C 0 0 0 0 0 0 -2.8783 0.2245 -1.5982 C 0 0 0 0 0 0 -4.2187 0.5534 -1.8929 C 0 0 0 0 0 0 -4.9702 -0.2478 -2.9413 C 0 0 0 0 0 0 -0.8782 0.5954 -0.3672 N 0 0 0 0 0 0 0.2859 1.2965 -0.0950 C 0 0 0 0 0 0 0.3118 2.5883 -0.0036 N 0 0 0 0 0 0 1.5081 3.2667 0.1961 C 0 0 0 0 0 0 1.5653 4.4366 0.5675 O 0 0 0 0 0 0 2.8225 2.5546 -0.1542 C 0 0 0 0 0 0 2.9651 1.2287 0.6075 C 0 0 1 0 0 0 2.8246 1.4323 1.6701 H 0 0 0 0 0 0 1.6388 0.1005 0.1026 S 0 0 0 0 0 0 4.3640 0.6092 0.4675 C 0 0 0 0 0 0 5.3089 1.3019 0.0958 O 0 0 0 0 0 0 4.4708 -0.6896 0.8046 N 0 0 0 0 0 0 5.6077 -1.5432 0.7909 C 0 0 0 0 0 0 5.5116 -2.7538 1.5113 C 0 0 0 0 0 0 6.5891 -3.6606 1.5338 C 0 0 0 0 0 0 7.7713 -3.3690 0.8294 C 0 0 0 0 0 0 7.8736 -2.1711 0.0993 C 0 0 0 0 0 0 6.7977 -1.2622 0.0750 C 0 0 0 0 0 0 9.0887 -4.4810 0.8567 Cl 0 0 0 0 0 0 -6.9508 1.1734 -1.3006 H 0 0 0 0 0 0 -6.6025 2.8523 -0.8943 H 0 0 0 0 0 0 -6.3943 2.2955 -2.5528 H 0 0 0 0 0 0 -4.5786 3.1752 0.2801 H 0 0 0 0 0 0 -2.2460 2.5903 0.7870 H 0 0 0 0 0 0 -2.4077 -0.5913 -2.1269 H 0 0 0 0 0 0 -5.8495 -0.7202 -2.5030 H 0 0 0 0 0 0 -5.2941 0.4004 -3.7558 H 0 0 0 0 0 0 -4.3467 -1.0334 -3.3685 H 0 0 0 0 0 0 -0.7543 -0.3872 -0.5476 H 0 0 0 0 0 0 3.6464 3.2273 0.0912 H 0 0 0 0 0 0 2.8701 2.3931 -1.2318 H 0 0 0 0 0 0 3.6139 -1.1058 1.1339 H 0 0 0 0 0 0 4.6139 -2.9983 2.0600 H 0 0 0 0 0 0 6.5115 -4.5823 2.0915 H 0 0 0 0 0 0 8.7789 -1.9490 -0.4462 H 0 0 0 0 0 0 6.9109 -0.3604 -0.5075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00985669 > 15_R_17_18_14_16 > -22.6266 > 7.55747e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC00985669-960 $$$$ ZINC00985736 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.0451 3.4550 -2.0767 C 0 0 0 0 0 0 5.9174 3.2174 -0.5589 C 0 0 0 0 0 0 5.0874 1.9422 -0.2472 C 0 0 0 0 0 0 3.6126 2.2154 -0.1706 C 0 0 0 0 0 0 3.1370 3.5031 -0.1805 C 0 0 0 0 0 0 1.4074 3.6375 -0.0722 S 0 0 0 0 0 0 1.2534 1.8916 0.0090 C 0 0 0 0 0 0 2.5282 1.2521 -0.0518 C 0 0 0 0 0 0 2.4454 -0.1612 0.0198 C 0 0 0 0 0 0 1.2564 -0.7910 0.1307 N 0 0 0 0 0 0 0.1670 -0.0433 0.1659 C 0 0 0 0 0 0 0.0439 1.2710 0.1184 N 0 0 0 0 0 0 -0.9997 -0.7276 0.2708 N 0 0 0 0 0 0 3.8666 -1.2041 -0.0260 S 0 0 0 0 0 0 3.2142 -2.9035 -0.0244 C 0 0 0 0 0 0 4.3017 -3.9786 -0.1137 C 0 0 0 0 0 0 5.4891 -3.6570 -0.1879 O 0 0 0 0 0 0 3.8519 -5.4028 -0.1061 C 0 0 0 0 0 0 2.4825 -5.7621 -0.0387 C 0 0 0 0 0 0 2.0989 -7.1180 -0.0348 C 0 0 0 0 0 0 3.0753 -8.1292 -0.0982 C 0 0 0 0 0 0 4.4377 -7.7847 -0.1661 C 0 0 0 0 0 0 4.8225 -6.4297 -0.1702 C 0 0 0 0 0 0 4.0018 4.7163 -0.2981 C 0 0 0 0 0 0 5.3322 4.3560 0.0850 O 0 0 0 0 0 0 7.3191 3.1047 0.0587 C 0 0 0 0 0 0 6.5559 4.3950 -2.2868 H 0 0 0 0 0 0 6.6159 2.6565 -2.5515 H 0 0 0 0 0 0 5.0730 3.4853 -2.5685 H 0 0 0 0 0 0 5.4038 1.5324 0.7131 H 0 0 0 0 0 0 5.3082 1.1672 -0.9821 H 0 0 0 0 0 0 -1.8257 -0.1984 0.5003 H 0 0 0 0 0 0 -0.9543 -1.6966 0.5369 H 0 0 0 0 0 0 2.6369 -3.0533 0.8875 H 0 0 0 0 0 0 2.5351 -3.0146 -0.8692 H 0 0 0 0 0 0 1.7044 -5.0149 0.0100 H 0 0 0 0 0 0 1.0527 -7.3839 0.0165 H 0 0 0 0 0 0 2.7801 -9.1688 -0.0953 H 0 0 0 0 0 0 5.1898 -8.5591 -0.2153 H 0 0 0 0 0 0 5.8739 -6.1804 -0.2230 H 0 0 0 0 0 0 3.9792 5.1125 -1.3133 H 0 0 0 0 0 0 3.6458 5.5064 0.3631 H 0 0 0 0 0 0 7.2653 2.9893 1.1417 H 0 0 0 0 0 0 7.8623 2.2473 -0.3398 H 0 0 0 0 0 0 7.9114 3.9976 -0.1428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00985736 > -59.159 > 8.0203e-05 > 1 > ZINC00985736-961 $$$$ ZINC00986163 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -11.4817 -5.8152 2.0707 C 0 0 0 0 0 0 -10.2329 -5.8020 1.1745 C 0 0 0 0 0 0 -10.6207 -6.1043 -0.2852 C 0 0 0 0 0 0 -9.4550 -4.4767 1.3419 C 0 0 1 0 0 0 -9.3425 -4.2824 2.4107 H 0 0 0 0 0 0 -8.0407 -4.4789 0.7104 C 0 0 0 0 0 0 -7.4943 -3.0848 0.6066 C 0 0 0 0 0 0 -8.3183 -2.0015 0.7942 C 0 0 0 0 0 0 -7.5331 -0.4583 0.6320 S 0 0 0 0 0 0 -6.0049 -1.2460 0.2785 C 0 0 0 0 0 0 -6.1377 -2.6688 0.2924 C 0 0 0 0 0 0 -4.9360 -3.3581 0.0005 C 0 0 0 0 0 0 -3.8054 -2.6823 -0.2498 N 0 0 0 0 0 0 -3.8381 -1.3535 -0.2172 C 0 0 0 0 0 0 -4.8643 -0.5457 0.0271 N 0 0 0 0 0 0 -2.2764 -0.5823 -0.5773 S 0 0 0 0 0 0 -2.5894 1.1515 -0.0945 C 0 0 0 0 0 0 -1.3718 2.0698 -0.1799 C 0 0 0 0 0 0 -1.5107 3.2601 0.0893 O 0 0 0 0 0 0 -0.2138 1.4987 -0.5563 N 0 0 0 0 0 0 1.0792 2.0622 -0.7353 C 0 0 0 0 0 0 2.0519 1.2471 -1.3539 C 0 0 0 0 0 0 3.3610 1.7233 -1.5607 C 0 0 0 0 0 0 3.7125 3.0210 -1.1455 C 0 0 0 0 0 0 2.7529 3.8394 -0.5211 C 0 0 0 0 0 0 1.4431 3.3647 -0.3135 C 0 0 0 0 0 0 -4.8438 -4.6900 -0.0496 N 0 0 0 0 0 0 -9.7719 -2.1052 1.1418 C 0 0 0 0 0 0 -10.2251 -3.4120 0.7805 O 0 0 0 0 0 0 -12.0098 -6.7665 2.0017 H 0 0 0 0 0 0 -11.2199 -5.6615 3.1179 H 0 0 0 0 0 0 -12.1790 -5.0265 1.7853 H 0 0 0 0 0 0 -9.5860 -6.6100 1.5193 H 0 0 0 0 0 0 -9.7496 -6.2172 -0.9286 H 0 0 0 0 0 0 -11.1890 -7.0321 -0.3549 H 0 0 0 0 0 0 -11.2397 -5.3092 -0.7027 H 0 0 0 0 0 0 -8.0746 -4.9109 -0.2884 H 0 0 0 0 0 0 -7.3813 -5.1154 1.3012 H 0 0 0 0 0 0 -2.9589 1.1753 0.9310 H 0 0 0 0 0 0 -3.3744 1.5648 -0.7284 H 0 0 0 0 0 0 -0.3060 0.5158 -0.7708 H 0 0 0 0 0 0 1.8017 0.2479 -1.6799 H 0 0 0 0 0 0 4.0960 1.0920 -2.0384 H 0 0 0 0 0 0 4.7165 3.3881 -1.3034 H 0 0 0 0 0 0 3.0194 4.8350 -0.1974 H 0 0 0 0 0 0 0.7396 4.0200 0.1768 H 0 0 0 0 0 0 -3.9961 -5.1001 -0.4102 H 0 0 0 0 0 0 -5.6791 -5.2516 -0.0820 H 0 0 0 0 0 0 -10.3540 -1.3593 0.6002 H 0 0 0 0 0 0 -9.9247 -1.9330 2.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00986163 > 4_R_29_2_6_5 > -57.8261 > 0.000102321 > 1 > 4_R_29_2_6_5 > 4_R_29_2_6_5 > ZINC00986163-962 $$$$ ZINC00986164 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.1898 7.9957 -0.6171 C 0 0 0 0 0 0 8.7336 7.9755 -0.1213 C 0 0 0 0 0 0 8.0087 9.2527 -0.5807 C 0 0 0 0 0 0 8.0068 6.6897 -0.5764 C 0 0 2 0 0 0 8.0064 6.6450 -1.6675 H 0 0 0 0 0 0 6.5504 6.5835 -0.0557 C 0 0 0 0 0 0 6.0328 5.1772 -0.1466 C 0 0 0 0 0 0 6.8931 4.1387 -0.4049 C 0 0 0 0 0 0 6.1396 2.5731 -0.4757 S 0 0 0 0 0 0 4.5726 3.2866 -0.1333 C 0 0 0 0 0 0 4.6702 4.7033 0.0274 C 0 0 0 0 0 0 3.4354 5.3323 0.3177 C 0 0 0 0 0 0 2.3086 4.6119 0.4128 N 0 0 0 0 0 0 2.3768 3.2969 0.2281 C 0 0 0 0 0 0 3.4364 2.5416 -0.0406 N 0 0 0 0 0 0 0.8155 2.4613 0.3927 S 0 0 0 0 0 0 1.2010 0.8035 -0.2707 C 0 0 0 0 0 0 0.0035 -0.1390 -0.3746 C 0 0 0 0 0 0 0.1885 -1.2860 -0.7732 O 0 0 0 0 0 0 -1.1896 0.3630 -0.0098 N 0 0 0 0 0 0 -2.4770 -0.2398 0.0161 C 0 0 0 0 0 0 -3.5066 0.4787 0.6619 C 0 0 0 0 0 0 -4.8140 -0.0412 0.7247 C 0 0 0 0 0 0 -5.1064 -1.2856 0.1365 C 0 0 0 0 0 0 -4.0895 -2.0068 -0.5163 C 0 0 0 0 0 0 -2.7813 -1.4883 -0.5799 C 0 0 0 0 0 0 3.3071 6.6472 0.5161 N 0 0 0 0 0 0 8.3609 4.3143 -0.6370 C 0 0 0 0 0 0 8.7445 5.5720 -0.0771 O 0 0 0 0 0 0 10.2397 7.9703 -1.7060 H 0 0 0 0 0 0 10.7110 8.8917 -0.2794 H 0 0 0 0 0 0 10.7484 7.1379 -0.2412 H 0 0 0 0 0 0 8.7598 7.9801 0.9695 H 0 0 0 0 0 0 7.9076 9.2829 -1.6662 H 0 0 0 0 0 0 7.0111 9.3300 -0.1491 H 0 0 0 0 0 0 8.5561 10.1450 -0.2751 H 0 0 0 0 0 0 5.9102 7.2643 -0.6171 H 0 0 0 0 0 0 6.5170 6.9078 0.9850 H 0 0 0 0 0 0 1.9546 0.3306 0.3597 H 0 0 0 0 0 0 1.6347 0.9091 -1.2654 H 0 0 0 0 0 0 -1.1354 1.3146 0.3252 H 0 0 0 0 0 0 -3.3022 1.4357 1.1196 H 0 0 0 0 0 0 -5.5930 0.5157 1.2246 H 0 0 0 0 0 0 -6.1090 -1.6859 0.1838 H 0 0 0 0 0 0 -4.3104 -2.9608 -0.9725 H 0 0 0 0 0 0 -2.0324 -2.0681 -1.0973 H 0 0 0 0 0 0 2.4287 6.9967 0.8671 H 0 0 0 0 0 0 4.1248 7.2144 0.6700 H 0 0 0 0 0 0 8.9274 3.5169 -0.1555 H 0 0 0 0 0 0 8.5893 4.2861 -1.7031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00986164 > 4_S_29_2_6_5 > -57.9344 > 9.4754e-05 > 1 > 4_S_29_2_6_5 > 4_S_29_2_6_5 > ZINC00986164-963 $$$$ ZINC00986197 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 13.6372 6.5444 2.4558 C 0 0 0 0 0 0 12.5644 6.2030 1.4092 C 0 0 0 0 0 0 13.0449 6.6054 0.0021 C 0 0 0 0 0 0 12.1511 4.7173 1.5160 C 0 0 1 0 0 0 11.9555 4.4946 2.5672 H 0 0 0 0 0 0 10.8822 4.3448 0.7095 C 0 0 0 0 0 0 10.7426 2.8558 0.5817 C 0 0 0 0 0 0 11.7927 2.0311 0.9059 C 0 0 0 0 0 0 11.4724 0.3346 0.6963 S 0 0 0 0 0 0 9.8491 0.6864 0.1284 C 0 0 0 0 0 0 9.5977 2.0932 0.1128 C 0 0 0 0 0 0 8.3056 2.4379 -0.3512 C 0 0 0 0 0 0 7.4332 1.4874 -0.7187 N 0 0 0 0 0 0 7.8149 0.2116 -0.6387 C 0 0 0 0 0 0 8.9770 -0.2901 -0.2415 N 0 0 0 0 0 0 6.6274 -1.0084 -1.1398 S 0 0 0 0 0 0 5.1152 0.0002 -1.2556 C 0 0 0 0 0 0 3.8583 -0.8101 -1.5806 C 0 0 0 0 0 0 3.9263 -2.0296 -1.7419 O 0 0 0 0 0 0 2.5741 -0.0546 -1.6894 C 0 0 0 0 0 0 1.3870 -0.7597 -1.9972 C 0 0 0 0 0 0 0.1565 -0.0833 -2.1079 C 0 0 0 0 0 0 0.0982 1.3087 -1.9116 C 0 0 0 0 0 0 1.2712 2.0228 -1.6045 C 0 0 0 0 0 0 2.5029 1.3473 -1.4936 C 0 0 0 0 0 0 7.8750 3.6985 -0.4583 N 0 0 0 0 0 0 13.1093 2.5175 1.4299 C 0 0 0 0 0 0 13.2424 3.8997 1.0893 O 0 0 0 0 0 0 14.5497 5.9718 2.2849 H 0 0 0 0 0 0 13.8983 7.6024 2.4261 H 0 0 0 0 0 0 13.2915 6.3209 3.4654 H 0 0 0 0 0 0 11.6872 6.8073 1.6448 H 0 0 0 0 0 0 12.2667 6.4852 -0.7498 H 0 0 0 0 0 0 13.3512 7.6514 -0.0224 H 0 0 0 0 0 0 13.9014 6.0062 -0.3095 H 0 0 0 0 0 0 10.9321 4.7734 -0.2900 H 0 0 0 0 0 0 10.0064 4.7808 1.1910 H 0 0 0 0 0 0 5.2576 0.7571 -2.0262 H 0 0 0 0 0 0 4.9672 0.5129 -0.3057 H 0 0 0 0 0 0 1.4161 -1.8302 -2.1506 H 0 0 0 0 0 0 -0.7425 -0.6347 -2.3436 H 0 0 0 0 0 0 -0.8459 1.8274 -1.9964 H 0 0 0 0 0 0 1.2250 3.0918 -1.4534 H 0 0 0 0 0 0 3.3808 1.9294 -1.2560 H 0 0 0 0 0 0 7.0283 3.8759 -0.9749 H 0 0 0 0 0 0 8.5453 4.4494 -0.4123 H 0 0 0 0 0 0 13.9332 1.9565 0.9883 H 0 0 0 0 0 0 13.1634 2.3874 2.5114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00986197 > 4_R_28_2_6_5 > -38.7856 > 0.000102576 > 1 > 4_R_28_2_6_5 > 4_R_28_2_6_5 > ZINC00986197-964 $$$$ ZINC00986198 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3220 -2.1204 -1.3594 C 0 0 0 0 0 0 3.5991 -0.7173 -0.7926 C 0 0 0 0 0 0 4.9183 -0.1737 -1.3687 C 0 0 0 0 0 0 2.4080 0.2335 -1.0492 C 0 0 2 0 0 0 2.2406 0.3165 -2.1251 H 0 0 0 0 0 0 2.6034 1.6487 -0.4471 C 0 0 0 0 0 0 1.3011 2.3878 -0.3406 C 0 0 0 0 0 0 0.1124 1.7223 -0.5124 C 0 0 0 0 0 0 -1.3053 2.7173 -0.3566 S 0 0 0 0 0 0 -0.3094 4.1250 -0.0275 C 0 0 0 0 0 0 1.0807 3.7934 -0.0442 C 0 0 0 0 0 0 1.9335 4.8896 0.2288 C 0 0 0 0 0 0 1.4276 6.1096 0.4637 N 0 0 0 0 0 0 0.1025 6.2622 0.4362 C 0 0 0 0 0 0 -0.8392 5.3556 0.2097 N 0 0 0 0 0 0 -0.5184 7.8935 0.7570 S 0 0 0 0 0 0 1.0104 8.8779 0.6522 C 0 0 0 0 0 0 0.7826 10.3851 0.7882 C 0 0 0 0 0 0 -0.3533 10.8321 0.9554 O 0 0 0 0 0 0 1.9888 11.2629 0.7093 C 0 0 0 0 0 0 3.2913 10.7414 0.5077 C 0 0 0 0 0 0 4.4036 11.6038 0.4384 C 0 0 0 0 0 0 4.2297 12.9940 0.5692 C 0 0 0 0 0 0 2.9416 13.5233 0.7693 C 0 0 0 0 0 0 1.8289 12.6624 0.8386 C 0 0 0 0 0 0 3.2655 4.7906 0.2761 N 0 0 0 0 0 0 0.0154 0.2644 -0.8350 C 0 0 0 0 0 0 1.2478 -0.3508 -0.4535 O 0 0 0 0 0 0 4.1517 -2.7991 -1.1608 H 0 0 0 0 0 0 2.4316 -2.5609 -0.9093 H 0 0 0 0 0 0 3.1655 -2.0901 -2.4380 H 0 0 0 0 0 0 3.7226 -0.8196 0.2867 H 0 0 0 0 0 0 5.2080 0.7667 -0.9003 H 0 0 0 0 0 0 5.7364 -0.8754 -1.2030 H 0 0 0 0 0 0 4.8417 -0.0035 -2.4431 H 0 0 0 0 0 0 3.0428 1.5577 0.5469 H 0 0 0 0 0 0 3.3139 2.2099 -1.0544 H 0 0 0 0 0 0 1.6918 8.5506 1.4368 H 0 0 0 0 0 0 1.4851 8.6794 -0.3082 H 0 0 0 0 0 0 3.4645 9.6808 0.4023 H 0 0 0 0 0 0 5.3934 11.1985 0.2842 H 0 0 0 0 0 0 5.0831 13.6546 0.5158 H 0 0 0 0 0 0 2.8045 14.5905 0.8699 H 0 0 0 0 0 0 0.8446 13.0841 0.9927 H 0 0 0 0 0 0 3.6849 3.8762 0.3309 H 0 0 0 0 0 0 3.7911 5.5561 0.6670 H 0 0 0 0 0 0 -0.8048 -0.1998 -0.2870 H 0 0 0 0 0 0 -0.1712 0.1162 -1.8994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00986198 > 4_S_28_2_6_5 > -38.8953 > 6.13893e-05 > 1 > 4_S_28_2_6_5 > 4_S_28_2_6_5 > ZINC00986198-965 $$$$ ZINC00986261 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.0891 -10.7626 1.2635 C 0 0 0 0 0 0 0.6513 -9.3982 1.7017 C 0 0 0 0 0 0 0.7857 -9.3759 3.2341 C 0 0 0 0 0 0 -0.2866 -8.2577 1.2637 C 0 0 0 0 0 0 2.0051 -9.2269 1.1426 N 0 0 1 0 0 0 2.3903 -8.8280 -0.4954 S 0 0 0 0 0 0 1.4214 -9.4934 -1.3783 O 0 0 0 0 0 0 3.8329 -9.0614 -0.6414 O 0 0 0 0 0 0 2.1296 -7.0562 -0.5626 C 0 0 0 0 0 0 2.7728 -6.2232 0.3708 C 0 0 0 0 0 0 2.5478 -4.8324 0.3412 C 0 0 0 0 0 0 1.6814 -4.2677 -0.6297 C 0 0 0 0 0 0 1.0380 -5.1191 -1.5561 C 0 0 0 0 0 0 1.2606 -6.5101 -1.5251 C 0 0 0 0 0 0 1.3913 -2.8786 -0.7215 N 0 0 0 0 0 0 1.9831 -1.8328 -0.1191 C 0 0 0 0 0 0 2.9912 -1.8968 0.5804 O 0 0 0 0 0 0 1.3733 -0.4992 -0.4478 C 0 0 0 0 0 0 2.2022 0.6386 -0.5694 C 0 0 0 0 0 0 1.6472 1.9004 -0.8622 C 0 0 0 0 0 0 0.2563 2.0373 -1.0244 C 0 0 0 0 0 0 -0.5802 0.9135 -0.8882 C 0 0 0 0 0 0 -0.0269 -0.3497 -0.5961 C 0 0 0 0 0 0 -0.4950 3.7391 -1.4195 Br 0 0 0 0 0 0 0.7615 -11.5774 1.5347 H 0 0 0 0 0 0 -0.8747 -10.9641 1.7321 H 0 0 0 0 0 0 -0.0647 -10.8155 0.1858 H 0 0 0 0 0 0 1.1884 -8.4269 3.5907 H 0 0 0 0 0 0 -0.1813 -9.5191 3.7184 H 0 0 0 0 0 0 1.4441 -10.1698 3.5902 H 0 0 0 0 0 0 -0.4587 -8.2653 0.1871 H 0 0 0 0 0 0 -1.2649 -8.3540 1.7363 H 0 0 0 0 0 0 0.1082 -7.2787 1.5369 H 0 0 0 0 0 0 2.7401 -8.9663 1.7962 H 0 0 0 0 0 0 3.4383 -6.6557 1.1027 H 0 0 0 0 0 0 3.0523 -4.2247 1.0774 H 0 0 0 0 0 0 0.3698 -4.7165 -2.3038 H 0 0 0 0 0 0 0.7696 -7.1634 -2.2322 H 0 0 0 0 0 0 0.6514 -2.6209 -1.3536 H 0 0 0 0 0 0 3.2714 0.5423 -0.4373 H 0 0 0 0 0 0 2.2870 2.7656 -0.9583 H 0 0 0 0 0 0 -1.6485 1.0276 -1.0009 H 0 0 0 0 0 0 -0.6903 -1.1933 -0.4718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00986261 > 0.458923 > 0.000138438 > 1 > 5_S_6_2_34 > 5_S_6_2_34 > ZINC00986261-966 $$$$ ZINC00986498 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.0181 1.8196 12.8850 C 0 0 0 0 0 0 -4.7279 1.4521 12.4564 C 0 0 0 0 0 0 -3.9212 2.3812 11.7709 C 0 0 0 0 0 0 -4.4028 3.6818 11.5105 C 0 0 0 0 0 0 -5.6951 4.0467 11.9429 C 0 0 0 0 0 0 -6.5012 3.1172 12.6282 C 0 0 0 0 0 0 -3.5382 4.6856 10.7674 C 0 0 0 0 0 0 -3.9951 4.9296 9.3144 C 0 0 0 0 0 0 -3.1366 6.0101 8.6335 C 0 0 0 0 0 0 -3.5436 6.2407 7.1668 C 0 0 0 0 0 0 -3.5362 4.9733 6.4168 N 0 0 0 0 0 0 -4.4050 3.9410 7.0114 C 0 0 0 0 0 0 -3.9918 3.6461 8.4618 C 0 0 0 0 0 0 -3.0379 4.8591 5.1473 C 0 0 0 0 0 0 -2.8394 6.1279 4.0721 S 0 0 0 0 0 0 -2.5626 3.5975 4.9684 N 0 0 0 0 0 0 -1.9623 3.0027 3.8272 C 0 0 0 0 0 0 -0.8017 2.2214 4.0190 C 0 0 0 0 0 0 -0.1957 1.5713 2.9252 C 0 0 0 0 0 0 -0.7590 1.6920 1.6413 C 0 0 0 0 0 0 -1.9313 2.4454 1.4416 C 0 0 0 0 0 0 -2.5377 3.0934 2.5364 C 0 0 0 0 0 0 0.0153 0.8424 0.2681 S 0 0 0 0 0 0 1.4410 1.1883 0.2170 O 0 0 0 0 0 0 -0.8487 0.9657 -0.9129 O 0 0 0 0 0 0 -0.0722 -0.7864 0.7424 N 0 0 0 0 0 0 -6.6364 1.1071 13.4115 H 0 0 0 0 0 0 -4.3566 0.4571 12.6546 H 0 0 0 0 0 0 -2.9333 2.0898 11.4449 H 0 0 0 0 0 0 -6.0725 5.0404 11.7487 H 0 0 0 0 0 0 -7.4905 3.4002 12.9574 H 0 0 0 0 0 0 -2.5004 4.3501 10.7819 H 0 0 0 0 0 0 -3.5566 5.6239 11.3236 H 0 0 0 0 0 0 -5.0208 5.3010 9.3478 H 0 0 0 0 0 0 -2.0851 5.7211 8.6697 H 0 0 0 0 0 0 -3.2132 6.9496 9.1823 H 0 0 0 0 0 0 -2.8610 6.9764 6.7400 H 0 0 0 0 0 0 -4.5423 6.6759 7.1131 H 0 0 0 0 0 0 -5.4285 4.3190 6.9985 H 0 0 0 0 0 0 -4.4344 3.0139 6.4381 H 0 0 0 0 0 0 -3.0013 3.1901 8.4801 H 0 0 0 0 0 0 -4.6774 2.9111 8.8859 H 0 0 0 0 0 0 -2.5634 3.0410 5.8083 H 0 0 0 0 0 0 -0.3599 2.1252 5.0004 H 0 0 0 0 0 0 0.7000 0.9810 3.0557 H 0 0 0 0 0 0 -2.3595 2.5236 0.4527 H 0 0 0 0 0 0 -3.4422 3.6626 2.3741 H 0 0 0 0 0 0 0.5747 -1.3154 0.1615 H 0 0 0 0 0 0 -1.0254 -1.1122 0.6004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00986498 > 12.7163 > 0.000110247 > 1 > ZINC00986498-967 $$$$ ZINC00986667 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.7033 2.9498 -0.9820 C 0 0 0 0 0 0 3.7378 2.1795 -1.8920 C 0 0 0 0 0 0 2.6375 1.5755 -1.1377 N 0 0 0 0 0 0 2.9163 0.1932 -0.7438 C 0 0 0 0 0 0 2.3597 -0.8157 -1.7567 C 0 0 0 0 0 0 1.4833 2.2357 -0.8250 C 0 0 0 0 0 0 1.3357 3.6192 -1.0886 C 0 0 0 0 0 0 0.1469 4.3003 -0.7672 C 0 0 0 0 0 0 -0.9293 3.6230 -0.1603 C 0 0 0 0 0 0 -0.8053 2.2413 0.0950 C 0 0 0 0 0 0 0.3872 1.5619 -0.2293 C 0 0 0 0 0 0 -1.8454 1.5573 0.6622 O 0 0 0 0 0 0 -2.1926 4.3145 0.1552 C 0 0 0 0 0 0 -2.4190 5.4209 0.9098 C 0 0 0 0 0 0 -1.3805 6.1193 1.6869 C 0 0 0 0 0 0 -0.1938 5.8061 1.7488 O 0 0 0 0 0 0 -1.7760 7.1815 2.3949 N 0 0 0 0 0 0 -3.0137 7.6763 2.4888 C 0 0 0 0 0 0 -3.2130 8.6549 3.2067 O 0 0 0 0 0 0 -3.9928 7.0463 1.7925 N 0 0 0 0 0 0 -3.7923 5.9515 1.0070 C 0 0 0 0 0 0 -4.7414 5.4289 0.4094 O 0 0 0 0 0 0 -5.2903 7.6331 1.8112 C 0 0 0 0 0 0 -6.2694 7.1974 2.7328 C 0 0 0 0 0 0 -7.5461 7.7930 2.7345 C 0 0 0 0 0 0 -7.8470 8.8212 1.8190 C 0 0 0 0 0 0 -6.8709 9.2545 0.8996 C 0 0 0 0 0 0 -5.5943 8.6621 0.8942 C 0 0 0 0 0 0 -4.6575 9.0788 0.0080 F 0 0 0 0 0 0 4.1998 3.7555 -0.4478 H 0 0 0 0 0 0 5.1529 2.2916 -0.2385 H 0 0 0 0 0 0 5.5118 3.3928 -1.5634 H 0 0 0 0 0 0 4.2901 1.4036 -2.4248 H 0 0 0 0 0 0 3.3485 2.8298 -2.6760 H 0 0 0 0 0 0 3.9935 0.0468 -0.6482 H 0 0 0 0 0 0 2.5211 -0.0043 0.2530 H 0 0 0 0 0 0 2.8060 -0.6705 -2.7407 H 0 0 0 0 0 0 2.5764 -1.8370 -1.4436 H 0 0 0 0 0 0 1.2795 -0.7247 -1.8679 H 0 0 0 0 0 0 2.1310 4.1946 -1.5344 H 0 0 0 0 0 0 0.0712 5.3553 -0.9826 H 0 0 0 0 0 0 0.4437 0.5068 -0.0200 H 0 0 0 0 0 0 -1.6667 0.6398 0.7963 H 0 0 0 0 0 0 -3.0375 3.8665 -0.3490 H 0 0 0 0 0 0 -1.0633 7.6570 2.9244 H 0 0 0 0 0 0 -6.0459 6.4084 3.4359 H 0 0 0 0 0 0 -8.2955 7.4599 3.4384 H 0 0 0 0 0 0 -8.8265 9.2773 1.8206 H 0 0 0 0 0 0 -7.0969 10.0412 0.1954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC00986667 > -23.3347 > 5.61467e-05 > 1 > ZINC00986667-968 $$$$ ZINC00987101 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0798 3.5592 -0.6244 C 0 0 0 0 0 0 -0.6286 2.8803 -1.7831 C 0 0 0 0 0 0 -0.7218 1.5273 -1.9114 C 0 0 0 0 0 0 -1.4378 0.9760 -3.0732 C 0 0 0 0 0 0 -1.5988 -0.2210 -3.3034 O 0 0 0 0 0 0 -1.9376 1.8874 -3.9271 N 0 0 0 0 0 0 -2.4328 1.5294 -4.7267 H 0 0 0 0 0 0 -1.8101 3.2602 -3.7595 C 0 0 0 0 0 0 -1.1875 3.7426 -2.7343 N 0 0 0 0 0 0 -2.6033 4.1442 -5.1247 S 0 0 0 0 0 0 -2.3221 5.8637 -4.6003 C 0 0 0 0 0 0 -2.8570 6.9057 -5.5794 C 0 0 0 0 0 0 -3.3813 7.9233 -5.1351 O 0 0 0 0 0 0 -2.6828 6.6421 -6.8878 N 0 0 0 0 0 0 -3.0603 7.4022 -8.0289 C 0 0 0 0 0 0 -2.4988 7.0257 -9.2668 C 0 0 0 0 0 0 -2.8304 7.7165 -10.4485 C 0 0 0 0 0 0 -3.7415 8.7999 -10.4139 C 0 0 0 0 0 0 -4.3079 9.1670 -9.1786 C 0 0 0 0 0 0 -3.9780 8.4787 -7.9957 C 0 0 0 0 0 0 -4.1230 9.5302 -11.5175 O 0 0 0 0 0 0 -3.5580 9.1906 -12.7751 C 0 0 0 0 0 0 -0.1370 0.5476 -0.8961 C 0 0 0 0 0 0 1.3503 0.2906 -1.0745 C 0 0 0 0 0 0 1.8134 -0.4104 -2.2082 C 0 0 0 0 0 0 3.1903 -0.6516 -2.3789 C 0 0 0 0 0 0 4.1104 -0.1958 -1.4154 C 0 0 0 0 0 0 3.6521 0.4987 -0.2793 C 0 0 0 0 0 0 2.2750 0.7394 -0.1076 C 0 0 0 0 0 0 1.1408 3.3103 -0.6304 H 0 0 0 0 0 0 -0.0062 4.6444 -0.6903 H 0 0 0 0 0 0 -0.3477 3.2505 0.3293 H 0 0 0 0 0 0 -2.7926 6.0155 -3.6278 H 0 0 0 0 0 0 -1.2536 6.0316 -4.4631 H 0 0 0 0 0 0 -2.1965 5.7811 -7.0806 H 0 0 0 0 0 0 -1.8007 6.2037 -9.3249 H 0 0 0 0 0 0 -2.3717 7.3950 -11.3705 H 0 0 0 0 0 0 -5.0080 9.9885 -9.1382 H 0 0 0 0 0 0 -4.4510 8.7958 -7.0789 H 0 0 0 0 0 0 -3.9523 9.8607 -13.5390 H 0 0 0 0 0 0 -2.4729 9.3017 -12.7677 H 0 0 0 0 0 0 -3.8162 8.1715 -13.0659 H 0 0 0 0 0 0 -0.3266 0.9193 0.1103 H 0 0 0 0 0 0 -0.6612 -0.4081 -0.9437 H 0 0 0 0 0 0 1.1123 -0.7691 -2.9488 H 0 0 0 0 0 0 3.5394 -1.1892 -3.2485 H 0 0 0 0 0 0 5.1666 -0.3818 -1.5459 H 0 0 0 0 0 0 4.3571 0.8460 0.4620 H 0 0 0 0 0 0 1.9341 1.2724 0.7681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00987101 > -23.3694 > 8.64732e-05 > 1 > ZINC00987101-969 $$$$ ZINC00987101 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5121 3.9933 -1.1099 C 0 0 0 0 0 0 0.3630 3.4907 -1.9627 C 0 0 0 0 0 0 -0.2837 2.2605 -1.7203 C 0 0 0 0 0 0 -1.3169 1.9258 -2.6138 C 0 0 0 0 0 0 -1.9802 0.7436 -2.5012 O 0 0 0 0 0 0 -1.6715 2.7334 -3.6175 N 0 0 0 0 0 0 -1.5230 0.1332 -1.9486 H 0 0 0 0 0 0 -1.0003 3.8679 -3.7340 C 0 0 0 0 0 0 -0.0056 4.2922 -2.9726 N 0 0 0 0 0 0 -1.4467 4.9607 -5.0618 S 0 0 0 0 0 0 -2.9357 4.1359 -5.7217 C 0 0 0 0 0 0 -3.6163 4.8751 -6.8709 C 0 0 0 0 0 0 -4.6973 4.4631 -7.2837 O 0 0 0 0 0 0 -2.9735 5.9521 -7.3563 N 0 0 0 0 0 0 -3.3326 6.8435 -8.4035 C 0 0 0 0 0 0 -2.6016 8.0453 -8.5032 C 0 0 0 0 0 0 -2.8843 8.9780 -9.5198 C 0 0 0 0 0 0 -3.9064 8.7201 -10.4653 C 0 0 0 0 0 0 -4.6281 7.5152 -10.3684 C 0 0 0 0 0 0 -4.3479 6.5811 -9.3530 C 0 0 0 0 0 0 -4.2499 9.5734 -11.4907 O 0 0 0 0 0 0 -3.5452 10.8006 -11.6059 C 0 0 0 0 0 0 0.1132 1.3604 -0.5544 C 0 0 0 0 0 0 1.3726 0.5493 -0.8124 C 0 0 0 0 0 0 1.6290 -0.0140 -2.0827 C 0 0 0 0 0 0 2.8014 -0.7624 -2.3030 C 0 0 0 0 0 0 3.7227 -0.9551 -1.2562 C 0 0 0 0 0 0 3.4708 -0.3985 0.0121 C 0 0 0 0 0 0 2.2990 0.3509 0.2332 C 0 0 0 0 0 0 2.3185 3.2604 -1.0854 H 0 0 0 0 0 0 1.9197 4.9235 -1.5071 H 0 0 0 0 0 0 1.1778 4.1816 -0.0903 H 0 0 0 0 0 0 -2.6696 3.1364 -6.0668 H 0 0 0 0 0 0 -3.6603 4.0129 -4.9161 H 0 0 0 0 0 0 -2.1233 6.1673 -6.8549 H 0 0 0 0 0 0 -1.8166 8.2672 -7.7952 H 0 0 0 0 0 0 -2.3008 9.8848 -9.5524 H 0 0 0 0 0 0 -5.4076 7.3031 -11.0852 H 0 0 0 0 0 0 -4.9241 5.6689 -9.3307 H 0 0 0 0 0 0 -3.9356 11.3608 -12.4554 H 0 0 0 0 0 0 -3.6735 11.4189 -10.7165 H 0 0 0 0 0 0 -2.4816 10.6344 -11.7816 H 0 0 0 0 0 0 0.2519 1.9796 0.3326 H 0 0 0 0 0 0 -0.6950 0.6763 -0.2961 H 0 0 0 0 0 0 0.9377 0.1266 -2.9007 H 0 0 0 0 0 0 2.9951 -1.1880 -3.2773 H 0 0 0 0 0 0 4.6220 -1.5295 -1.4263 H 0 0 0 0 0 0 4.1774 -0.5474 0.8160 H 0 0 0 0 0 0 2.1171 0.7710 1.2120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00987101 > -132.048 > 0.000125138 > 1 > ZINC00987101-970 $$$$ ZINC00987101 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5121 3.9933 -1.1099 C 0 0 0 0 0 0 0.3630 3.4907 -1.9627 C 0 0 0 0 0 0 -0.2837 2.2605 -1.7203 C 0 0 0 0 0 0 -1.3169 1.9258 -2.6138 C 0 0 0 0 0 0 -1.9802 0.7436 -2.5012 O 0 0 0 0 0 0 -1.6715 2.7334 -3.6175 N 0 0 0 0 0 0 -1.5230 0.1332 -1.9486 H 0 0 0 0 0 0 -1.0003 3.8679 -3.7340 C 0 0 0 0 0 0 -0.0056 4.2922 -2.9726 N 0 0 0 0 0 0 -1.4467 4.9607 -5.0618 S 0 0 0 0 0 0 -2.9357 4.1359 -5.7217 C 0 0 0 0 0 0 -3.6163 4.8751 -6.8709 C 0 0 0 0 0 0 -4.6973 4.4631 -7.2837 O 0 0 0 0 0 0 -2.9735 5.9521 -7.3563 N 0 0 0 0 0 0 -3.3326 6.8435 -8.4035 C 0 0 0 0 0 0 -2.6016 8.0453 -8.5032 C 0 0 0 0 0 0 -2.8843 8.9780 -9.5198 C 0 0 0 0 0 0 -3.9064 8.7201 -10.4653 C 0 0 0 0 0 0 -4.6281 7.5152 -10.3684 C 0 0 0 0 0 0 -4.3479 6.5811 -9.3530 C 0 0 0 0 0 0 -4.2499 9.5734 -11.4907 O 0 0 0 0 0 0 -3.5452 10.8006 -11.6059 C 0 0 0 0 0 0 0.1132 1.3604 -0.5544 C 0 0 0 0 0 0 1.3726 0.5493 -0.8124 C 0 0 0 0 0 0 1.6290 -0.0140 -2.0827 C 0 0 0 0 0 0 2.8014 -0.7624 -2.3030 C 0 0 0 0 0 0 3.7227 -0.9551 -1.2562 C 0 0 0 0 0 0 3.4708 -0.3985 0.0121 C 0 0 0 0 0 0 2.2990 0.3509 0.2332 C 0 0 0 0 0 0 2.3185 3.2604 -1.0854 H 0 0 0 0 0 0 1.9197 4.9235 -1.5071 H 0 0 0 0 0 0 1.1778 4.1816 -0.0903 H 0 0 0 0 0 0 -2.6696 3.1364 -6.0668 H 0 0 0 0 0 0 -3.6603 4.0129 -4.9161 H 0 0 0 0 0 0 -2.1233 6.1673 -6.8549 H 0 0 0 0 0 0 -1.8166 8.2672 -7.7952 H 0 0 0 0 0 0 -2.3008 9.8848 -9.5524 H 0 0 0 0 0 0 -5.4076 7.3031 -11.0852 H 0 0 0 0 0 0 -4.9241 5.6689 -9.3307 H 0 0 0 0 0 0 -3.9356 11.3608 -12.4554 H 0 0 0 0 0 0 -3.6735 11.4189 -10.7165 H 0 0 0 0 0 0 -2.4816 10.6344 -11.7816 H 0 0 0 0 0 0 0.2519 1.9796 0.3326 H 0 0 0 0 0 0 -0.6950 0.6763 -0.2961 H 0 0 0 0 0 0 0.9377 0.1266 -2.9007 H 0 0 0 0 0 0 2.9951 -1.1880 -3.2773 H 0 0 0 0 0 0 4.6220 -1.5295 -1.4263 H 0 0 0 0 0 0 4.1774 -0.5474 0.8160 H 0 0 0 0 0 0 2.1171 0.7710 1.2120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00987101 > -132.048 > 0.000125138 > 1 > ZINC00987101-971 $$$$ ZINC00987298 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9614 0.4280 0.2501 C 0 0 0 0 0 0 -1.5816 0.5908 1.5170 O 0 0 0 0 0 0 -0.7962 0.4840 2.6436 C 0 0 0 0 0 0 0.5897 0.1866 2.6265 C 0 0 0 0 0 0 1.3144 0.0951 3.8311 C 0 0 0 0 0 0 0.6679 0.3028 5.0651 C 0 0 0 0 0 0 -0.7095 0.5947 5.0898 C 0 0 0 0 0 0 -1.4323 0.6849 3.8848 C 0 0 0 0 0 0 1.4395 0.1806 6.3600 C 0 0 0 0 0 0 1.2772 -1.1349 6.9500 N 0 0 0 0 0 0 1.8397 -1.5304 8.1475 C 0 0 0 0 0 0 2.5684 -0.7252 8.8511 N 0 0 0 0 0 0 3.1874 -1.1488 10.0224 C 0 0 0 0 0 0 3.6812 -0.3729 10.8363 O 0 0 0 0 0 0 3.3459 -2.6586 10.2797 C 0 0 0 0 0 0 2.0278 -3.4345 10.1515 C 0 0 2 0 0 0 2.2528 -4.4959 10.2587 H 0 0 0 0 0 0 1.3411 -3.2416 8.4847 S 0 0 0 0 0 0 1.0592 -3.1012 11.2991 C 0 0 0 0 0 0 1.3088 -3.5356 12.4205 O 0 0 0 0 0 0 -0.0184 -2.3537 10.9965 N 0 0 0 0 0 0 -1.0651 -1.8789 11.8322 C 0 0 0 0 0 0 -2.2152 -1.3691 11.1915 C 0 0 0 0 0 0 -3.2919 -0.8662 11.9474 C 0 0 0 0 0 0 -3.2255 -0.8615 13.3526 C 0 0 0 0 0 0 -2.0797 -1.3567 14.0009 C 0 0 0 0 0 0 -1.0014 -1.8605 13.2475 C 0 0 0 0 0 0 -4.5445 -0.2454 14.2767 Cl 0 0 0 0 0 0 -0.5368 -0.5707 0.1396 H 0 0 0 0 0 0 -0.1812 1.1733 0.0892 H 0 0 0 0 0 0 -1.7068 0.5573 -0.5345 H 0 0 0 0 0 0 1.1209 0.0236 1.7014 H 0 0 0 0 0 0 2.3700 -0.1347 3.8030 H 0 0 0 0 0 0 -1.2160 0.7534 6.0310 H 0 0 0 0 0 0 -2.4879 0.9130 3.9085 H 0 0 0 0 0 0 2.4987 0.3733 6.1811 H 0 0 0 0 0 0 1.0963 0.9431 7.0615 H 0 0 0 0 0 0 0.7500 -1.7699 6.3681 H 0 0 0 0 0 0 4.0847 -3.0530 9.5820 H 0 0 0 0 0 0 3.7666 -2.8054 11.2764 H 0 0 0 0 0 0 -0.0940 -2.1128 10.0205 H 0 0 0 0 0 0 -2.2866 -1.3617 10.1138 H 0 0 0 0 0 0 -4.1708 -0.4817 11.4513 H 0 0 0 0 0 0 -2.0252 -1.3474 15.0795 H 0 0 0 0 0 0 -0.1348 -2.2181 13.7825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00987298 > 16_S_18_19_15_17 > -25.8318 > 9.04733e-05 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC00987298-972 $$$$ ZINC00987299 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.4161 -1.4061 -7.8625 C 0 0 0 0 0 0 -10.8195 -2.2429 -6.8826 O 0 0 0 0 0 0 -10.5394 -1.7000 -5.6479 C 0 0 0 0 0 0 -9.9834 -2.5639 -4.6835 C 0 0 0 0 0 0 -9.6638 -2.0968 -3.3943 C 0 0 0 0 0 0 -9.9003 -0.7509 -3.0533 C 0 0 0 0 0 0 -10.4519 0.1235 -4.0098 C 0 0 0 0 0 0 -10.7719 -0.3459 -5.2990 C 0 0 0 0 0 0 -9.5347 -0.2444 -1.6756 C 0 0 0 0 0 0 -8.1033 -0.0474 -1.5452 N 0 0 0 0 0 0 -7.4744 0.3912 -0.3961 C 0 0 0 0 0 0 -8.1426 0.6619 0.6797 N 0 0 0 0 0 0 -7.5039 1.1645 1.8082 C 0 0 0 0 0 0 -8.0216 1.1822 2.9223 O 0 0 0 0 0 0 -6.1266 1.8230 1.6409 C 0 0 0 0 0 0 -5.1216 0.8726 0.9767 C 0 0 1 0 0 0 -5.1164 -0.0641 1.5365 H 0 0 0 0 0 0 -5.6863 0.4732 -0.7020 S 0 0 0 0 0 0 -3.6905 1.4246 1.0606 C 0 0 0 0 0 0 -3.2471 1.7623 2.1555 O 0 0 0 0 0 0 -2.9887 1.4861 -0.0862 N 0 0 0 0 0 0 -1.6633 1.9434 -0.3201 C 0 0 0 0 0 0 -1.0611 1.5730 -1.5423 C 0 0 0 0 0 0 0.2442 1.9997 -1.8550 C 0 0 0 0 0 0 0.9575 2.8081 -0.9513 C 0 0 0 0 0 0 0.3627 3.1923 0.2642 C 0 0 0 0 0 0 -0.9425 2.7669 0.5797 C 0 0 0 0 0 0 2.5549 3.3307 -1.3363 Cl 0 0 0 0 0 0 -12.3802 -1.0225 -7.5259 H 0 0 0 0 0 0 -10.7647 -0.5709 -8.1231 H 0 0 0 0 0 0 -11.5904 -1.9834 -8.7704 H 0 0 0 0 0 0 -9.8038 -3.5981 -4.9387 H 0 0 0 0 0 0 -9.2405 -2.7759 -2.6679 H 0 0 0 0 0 0 -10.6323 1.1590 -3.7589 H 0 0 0 0 0 0 -11.1948 0.3541 -6.0029 H 0 0 0 0 0 0 -9.8752 -0.9600 -0.9252 H 0 0 0 0 0 0 -10.0529 0.6943 -1.4721 H 0 0 0 0 0 0 -7.5930 -0.2611 -2.3888 H 0 0 0 0 0 0 -5.7717 2.1255 2.6280 H 0 0 0 0 0 0 -6.2362 2.7408 1.0621 H 0 0 0 0 0 0 -3.4766 1.1161 -0.8877 H 0 0 0 0 0 0 -1.5901 0.9525 -2.2508 H 0 0 0 0 0 0 0.7016 1.7083 -2.7891 H 0 0 0 0 0 0 0.9078 3.8173 0.9561 H 0 0 0 0 0 0 -1.3687 3.0935 1.5163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00987299 > 16_R_18_19_15_17 > -24.6196 > 9.84774e-05 > 1 > 16_R_18_19_15_17 > 16_R_18_19_15_17 > ZINC00987299-973 $$$$ ZINC00987725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -15.6830 -1.0634 1.5000 C 0 0 0 0 0 0 -14.3021 -0.7092 0.9455 C 0 0 0 0 0 0 -13.4919 -0.2554 2.0201 O 0 0 0 0 0 0 -12.1878 0.0968 1.7496 C 0 0 0 0 0 0 -11.3969 0.4989 2.8429 C 0 0 0 0 0 0 -10.0521 0.8751 2.6640 C 0 0 0 0 0 0 -9.4699 0.8537 1.3793 C 0 0 0 0 0 0 -10.2617 0.4588 0.2778 C 0 0 0 0 0 0 -11.6056 0.0804 0.4589 C 0 0 0 0 0 0 -8.1838 1.2412 1.2401 N 0 0 0 0 0 0 -7.1505 0.8678 0.3953 C 0 0 0 0 0 0 -7.2862 -0.0495 -0.5087 N 0 0 0 0 0 0 -6.2508 -0.3385 -1.3958 C 0 0 0 0 0 0 -6.2820 -1.2581 -2.2073 O 0 0 0 0 0 0 -5.0112 0.5673 -1.3850 C 0 0 0 0 0 0 -4.7371 1.0903 0.0318 C 0 0 2 0 0 0 -4.3532 0.2809 0.6555 H 0 0 0 0 0 0 -5.9756 1.5551 0.6200 N 0 0 0 0 0 0 -3.7235 2.2294 0.0157 C 0 0 0 0 0 0 -4.1159 3.3612 0.3036 O 0 0 0 0 0 0 -2.4554 1.8986 -0.2792 N 0 0 0 0 0 0 -1.3068 2.7300 -0.3861 C 0 0 0 0 0 0 -1.2223 4.0355 0.1588 C 0 0 0 0 0 0 -0.0393 4.7878 0.0211 C 0 0 0 0 0 0 1.0695 4.2458 -0.6527 C 0 0 0 0 0 0 0.9975 2.9474 -1.1876 C 0 0 0 0 0 0 -0.1835 2.1919 -1.0519 C 0 0 0 0 0 0 2.2048 4.9699 -0.7826 F 0 0 0 0 0 0 -15.6102 -1.8479 2.2535 H 0 0 0 0 0 0 -16.1511 -0.1951 1.9639 H 0 0 0 0 0 0 -16.3426 -1.4183 0.7082 H 0 0 0 0 0 0 -14.4002 0.0694 0.1874 H 0 0 0 0 0 0 -13.8577 -1.5893 0.4780 H 0 0 0 0 0 0 -11.8312 0.5137 3.8316 H 0 0 0 0 0 0 -9.4789 1.1703 3.5303 H 0 0 0 0 0 0 -9.8433 0.4341 -0.7187 H 0 0 0 0 0 0 -12.1649 -0.2205 -0.4131 H 0 0 0 0 0 0 -7.9272 1.8037 2.0314 H 0 0 0 0 0 0 -5.1928 1.3864 -2.0825 H 0 0 0 0 0 0 -4.1580 0.0064 -1.7675 H 0 0 0 0 0 0 -5.8853 2.5210 0.9278 H 0 0 0 0 0 0 -2.3086 0.9297 -0.5151 H 0 0 0 0 0 0 -2.0452 4.4842 0.6937 H 0 0 0 0 0 0 0.0214 5.7834 0.4350 H 0 0 0 0 0 0 1.8528 2.5349 -1.7020 H 0 0 0 0 0 0 -0.2145 1.1972 -1.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00987725 > 16_S_18_19_15_17 > -69.3469 > 6.46558e-05 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC00987725-974 $$$$ ZINC00987726 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 17.0573 -1.8469 -1.4174 C 0 0 0 0 0 0 15.5554 -2.0918 -1.2623 C 0 0 0 0 0 0 14.9625 -0.9139 -0.7348 O 0 0 0 0 0 0 13.5994 -0.9033 -0.5355 C 0 0 0 0 0 0 13.0355 0.2933 -0.0535 C 0 0 0 0 0 0 11.6510 0.3989 0.1788 C 0 0 0 0 0 0 10.7991 -0.6975 -0.0709 C 0 0 0 0 0 0 11.3617 -1.9032 -0.5465 C 0 0 0 0 0 0 12.7461 -2.0064 -0.7806 C 0 0 0 0 0 0 9.4791 -0.5650 0.1832 N 0 0 0 0 0 0 8.3267 -1.0925 -0.3799 C 0 0 0 0 0 0 8.3555 -1.9677 -1.3344 N 0 0 0 0 0 0 7.1785 -2.4136 -1.9334 C 0 0 0 0 0 0 7.1317 -3.3225 -2.7562 O 0 0 0 0 0 0 5.8654 -1.7088 -1.5644 C 0 0 0 0 0 0 5.8963 -1.2577 -0.0980 C 0 0 1 0 0 0 5.8216 -2.1285 0.5559 H 0 0 0 0 0 0 7.1599 -0.6064 0.1750 N 0 0 0 0 0 0 4.7506 -0.3025 0.2191 C 0 0 0 0 0 0 5.0267 0.8606 0.5180 O 0 0 0 0 0 0 3.5134 -0.8252 0.2132 N 0 0 0 0 0 0 2.2681 -0.1838 0.4545 C 0 0 0 0 0 0 2.0762 1.2174 0.3670 C 0 0 0 0 0 0 0.8050 1.7764 0.6033 C 0 0 0 0 0 0 -0.2848 0.9462 0.9201 C 0 0 0 0 0 0 -0.1053 -0.4465 0.9969 C 0 0 0 0 0 0 1.1642 -1.0094 0.7611 C 0 0 0 0 0 0 -1.5049 1.4851 1.1465 F 0 0 0 0 0 0 17.5570 -2.7274 -1.8210 H 0 0 0 0 0 0 17.2478 -1.0130 -2.0933 H 0 0 0 0 0 0 17.5149 -1.6111 -0.4566 H 0 0 0 0 0 0 15.3890 -2.9355 -0.5907 H 0 0 0 0 0 0 15.1212 -2.3355 -2.2333 H 0 0 0 0 0 0 13.6774 1.1409 0.1356 H 0 0 0 0 0 0 11.2587 1.3373 0.5417 H 0 0 0 0 0 0 10.7363 -2.7629 -0.7430 H 0 0 0 0 0 0 13.1244 -2.9466 -1.1505 H 0 0 0 0 0 0 9.3569 0.1521 0.8750 H 0 0 0 0 0 0 5.0325 -2.3880 -1.7489 H 0 0 0 0 0 0 5.7409 -0.8604 -2.2389 H 0 0 0 0 0 0 7.0111 0.2877 0.6359 H 0 0 0 0 0 0 3.4634 -1.8176 0.0433 H 0 0 0 0 0 0 2.8847 1.8861 0.1126 H 0 0 0 0 0 0 0.6620 2.8448 0.5387 H 0 0 0 0 0 0 -0.9467 -1.0796 1.2368 H 0 0 0 0 0 0 1.2775 -2.0817 0.8257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00987726 > 16_R_18_19_15_17 > -69.2377 > 5.52756e-05 > 1 > 16_R_18_19_15_17 > 16_R_18_19_15_17 > ZINC00987726-975 $$$$ ZINC00990793 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0578 0.8016 0.8576 C 0 0 0 0 0 0 -0.8747 1.5833 0.3237 C 0 0 0 0 0 0 0.2219 0.9046 -0.2447 C 0 0 0 0 0 0 1.3244 1.6325 -0.7300 C 0 0 0 0 0 0 1.3324 3.0381 -0.6536 C 0 0 0 0 0 0 0.2334 3.7276 -0.0964 C 0 0 0 0 0 0 -0.8632 2.9915 0.4008 C 0 0 0 0 0 0 0.2063 5.0697 -0.0155 N 0 0 0 0 0 0 0.9674 6.2438 -1.0214 S 0 0 0 0 0 0 0.2447 7.4923 -0.7410 O 0 0 0 0 0 0 2.4117 6.1177 -0.7780 O 0 0 0 0 0 0 0.5725 5.6976 -2.6821 C 0 0 0 0 0 0 1.5565 5.0817 -3.4774 C 0 0 0 0 0 0 1.2315 4.6386 -4.7749 C 0 0 0 0 0 0 -0.0827 4.8067 -5.2800 C 0 0 0 0 0 0 -1.0554 5.4412 -4.4750 C 0 0 0 0 0 0 -0.7313 5.8829 -3.1767 C 0 0 0 0 0 0 -0.4841 4.3990 -6.5806 N 0 0 0 0 0 0 0.1010 3.5394 -7.4308 C 0 0 0 0 0 0 1.1407 2.9219 -7.2113 O 0 0 0 0 0 0 -0.6174 3.3544 -8.7049 C 0 0 0 0 0 0 -0.3138 2.5721 -9.7900 C 0 0 0 0 0 0 -1.3500 2.7703 -10.7466 C 0 0 0 0 0 0 -2.1979 3.6593 -10.1576 C 0 0 0 0 0 0 -1.7853 4.0341 -8.9207 O 0 0 0 0 0 0 -3.7947 4.3259 -10.9447 Br 0 0 0 0 0 0 -1.9199 0.5885 1.9179 H 0 0 0 0 0 0 -2.9838 1.3645 0.7373 H 0 0 0 0 0 0 -2.1706 -0.1458 0.3294 H 0 0 0 0 0 0 0.2268 -0.1747 -0.3047 H 0 0 0 0 0 0 2.1699 1.1127 -1.1566 H 0 0 0 0 0 0 2.1980 3.5737 -1.0142 H 0 0 0 0 0 0 -1.7071 3.5036 0.8398 H 0 0 0 0 0 0 -0.5036 5.4699 0.5742 H 0 0 0 0 0 0 2.5565 4.9528 -3.0893 H 0 0 0 0 0 0 2.0117 4.1793 -5.3635 H 0 0 0 0 0 0 -2.0610 5.5898 -4.8412 H 0 0 0 0 0 0 -1.4719 6.3635 -2.5543 H 0 0 0 0 0 0 -1.3607 4.7661 -6.9186 H 0 0 0 0 0 0 0.5565 1.9362 -9.8716 H 0 0 0 0 0 0 -1.4617 2.3273 -11.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > ZINC00990793 > -10.7286 > 0.00012132 > 1 > ZINC00990793-976 $$$$ ZINC00991015 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.5001 -0.0068 -1.7958 C 0 0 0 0 0 0 -5.8340 -0.4600 -1.8001 C 0 0 0 0 0 0 -6.7636 0.0484 -2.7322 C 0 0 0 0 0 0 -6.3380 1.0303 -3.6587 C 0 0 0 0 0 0 -5.0038 1.4820 -3.6530 C 0 0 0 0 0 0 -4.0761 0.9785 -2.7170 C 0 0 0 0 0 0 -2.6543 1.4639 -2.7406 C 0 0 0 0 0 0 -2.1271 1.8486 -3.7819 O 0 0 0 0 0 0 -2.0409 1.5044 -1.5550 N 0 0 0 0 0 0 -0.6774 1.9506 -1.3249 C 0 0 0 0 0 0 -0.0563 1.0789 -0.2290 C 0 0 1 0 0 0 0.0314 0.0457 -0.5724 H 0 0 0 0 0 0 1.2955 1.5695 0.2879 C 0 0 0 0 0 0 1.3073 1.1395 1.7502 C 0 0 0 0 0 0 -0.0952 0.5785 1.9944 C 0 0 0 0 0 0 -0.8752 1.1028 0.9305 O 0 0 0 0 0 0 -8.0944 -0.4461 -2.6599 N 0 0 0 0 0 0 -9.0930 -0.3525 -3.5542 C 0 0 0 0 0 0 -8.9879 0.1091 -4.6882 O 0 0 0 0 0 0 -10.3859 -0.9760 -3.1084 C 0 0 0 0 0 0 -10.8195 -0.8818 -1.7638 C 0 0 0 0 0 0 -12.0431 -1.4598 -1.3691 C 0 0 0 0 0 0 -12.8470 -2.1264 -2.3128 C 0 0 0 0 0 0 -12.4313 -2.2100 -3.6545 C 0 0 0 0 0 0 -11.2088 -1.6320 -4.0511 C 0 0 0 0 0 0 -14.4962 -2.9063 -1.7750 Br 0 0 0 0 0 0 -3.8050 -0.4309 -1.0859 H 0 0 0 0 0 0 -6.1309 -1.2128 -1.0845 H 0 0 0 0 0 0 -7.0145 1.4570 -4.3843 H 0 0 0 0 0 0 -4.6898 2.2248 -4.3735 H 0 0 0 0 0 0 -2.5524 1.2139 -0.7357 H 0 0 0 0 0 0 -0.7038 2.9973 -1.0202 H 0 0 0 0 0 0 -0.0760 1.8937 -2.2344 H 0 0 0 0 0 0 2.1271 1.1550 -0.2828 H 0 0 0 0 0 0 1.3591 2.6568 0.2279 H 0 0 0 0 0 0 2.0734 0.3913 1.9562 H 0 0 0 0 0 0 1.4976 1.9988 2.3944 H 0 0 0 0 0 0 -0.0903 -0.5111 1.9340 H 0 0 0 0 0 0 -0.4999 0.8634 2.9660 H 0 0 0 0 0 0 -8.3258 -0.9750 -1.8361 H 0 0 0 0 0 0 -10.2299 -0.3536 -1.0285 H 0 0 0 0 0 0 -12.3739 -1.3871 -0.3433 H 0 0 0 0 0 0 -13.0536 -2.7138 -4.3796 H 0 0 0 0 0 0 -10.8990 -1.6917 -5.0858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00991015 > 11_R_16_10_13_12 > 9.05366 > 7.90426e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC00991015-977 $$$$ ZINC00991020 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.9952 -1.6420 -1.3641 C 0 0 0 0 0 0 -10.7890 -1.0140 -1.7340 C 0 0 0 0 0 0 -10.3979 -0.9651 -3.0937 C 0 0 0 0 0 0 -11.2432 -1.5279 -4.0751 C 0 0 0 0 0 0 -12.4472 -2.1554 -3.7050 C 0 0 0 0 0 0 -12.8214 -2.2160 -2.3494 C 0 0 0 0 0 0 -13.4650 -2.8506 -4.9108 Cl 0 0 0 0 0 0 -9.1263 -0.2875 -3.5132 C 0 0 0 0 0 0 -9.0633 0.2983 -4.5915 O 0 0 0 0 0 0 -8.0980 -0.4643 -2.6664 N 0 0 0 0 0 0 -6.7727 0.0462 -2.7293 C 0 0 0 0 0 0 -6.3815 1.1210 -3.5632 C 0 0 0 0 0 0 -5.0501 1.5806 -3.5529 C 0 0 0 0 0 0 -4.0905 0.9915 -2.7028 C 0 0 0 0 0 0 -4.4803 -0.0861 -1.8747 C 0 0 0 0 0 0 -5.8113 -0.5473 -1.8838 C 0 0 0 0 0 0 -2.6726 1.4883 -2.7207 C 0 0 0 0 0 0 -2.1809 1.9848 -3.7317 O 0 0 0 0 0 0 -2.0208 1.4111 -1.5579 N 0 0 0 0 0 0 -0.6569 1.8554 -1.3294 C 0 0 0 0 0 0 -0.0386 0.9906 -0.2264 C 0 0 1 0 0 0 0.0498 -0.0430 -0.5664 H 0 0 0 0 0 0 1.3225 1.4726 0.2686 C 0 0 0 0 0 0 1.3433 0.9215 1.6773 C 0 0 0 0 0 0 -0.1064 1.1183 2.1101 C 0 0 0 0 0 0 -0.8854 0.9933 0.9224 O 0 0 0 0 0 0 -12.2929 -1.6770 -0.3259 H 0 0 0 0 0 0 -10.1794 -0.5576 -0.9669 H 0 0 0 0 0 0 -10.9660 -1.4786 -5.1191 H 0 0 0 0 0 0 -13.7478 -2.6960 -2.0697 H 0 0 0 0 0 0 -8.2991 -1.0795 -1.8963 H 0 0 0 0 0 0 -7.0826 1.6143 -4.2200 H 0 0 0 0 0 0 -4.7628 2.3956 -4.2030 H 0 0 0 0 0 0 -3.7608 -0.5750 -1.2339 H 0 0 0 0 0 0 -6.0816 -1.3719 -1.2403 H 0 0 0 0 0 0 -2.5036 1.0404 -0.7535 H 0 0 0 0 0 0 -0.6795 2.9049 -1.0337 H 0 0 0 0 0 0 -0.0587 1.7877 -2.2403 H 0 0 0 0 0 0 2.1492 1.1158 -0.3464 H 0 0 0 0 0 0 1.3608 2.5627 0.2953 H 0 0 0 0 0 0 1.5893 -0.1412 1.6621 H 0 0 0 0 0 0 2.0551 1.4285 2.3295 H 0 0 0 0 0 0 -0.4163 0.3999 2.8697 H 0 0 0 0 0 0 -0.2502 2.1210 2.5150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00991020 > 21_R_26_20_23_22 > 2.86307 > 8.88781e-05 > 1 > 21_R_26_20_23_22 > 21_R_26_20_23_22 > ZINC00991020-978 $$$$ ZINC00991021 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8809 4.8152 -10.0979 C 0 0 0 0 0 0 -3.9507 4.3021 -9.1718 C 0 0 0 0 0 0 -3.4746 2.9750 -9.2997 C 0 0 0 0 0 0 -3.9216 2.1831 -10.3800 C 0 0 0 0 0 0 -4.8512 2.6957 -11.3039 C 0 0 0 0 0 0 -5.3338 4.0102 -11.1608 C 0 0 0 0 0 0 -5.4001 1.7147 -12.6115 Cl 0 0 0 0 0 0 -2.4716 2.4128 -8.3355 C 0 0 0 0 0 0 -1.6282 1.6048 -8.7178 O 0 0 0 0 0 0 -2.6506 2.7960 -7.0602 N 0 0 0 0 0 0 -1.8798 2.4791 -5.9094 C 0 0 0 0 0 0 -0.5399 2.0272 -5.9664 C 0 0 0 0 0 0 0.1693 1.7555 -4.7803 C 0 0 0 0 0 0 -0.4431 1.9236 -3.5205 C 0 0 0 0 0 0 -1.7735 2.3987 -3.4636 C 0 0 0 0 0 0 -2.4835 2.6737 -4.6489 C 0 0 0 0 0 0 0.3367 1.6406 -2.2683 C 0 0 0 0 0 0 1.5550 1.7965 -2.2250 O 0 0 0 0 0 0 -0.3747 1.1587 -1.2460 N 0 0 0 0 0 0 0.1565 0.7976 0.0575 C 0 0 0 0 0 0 -0.8566 1.2096 1.1301 C 0 0 2 0 0 0 -0.9641 2.2963 1.1511 H 0 0 0 0 0 0 -0.5458 0.6924 2.5341 C 0 0 0 0 0 0 -1.9193 0.4927 3.1641 C 0 0 0 0 0 0 -2.9045 0.7592 2.0241 C 0 0 0 0 0 0 -2.1229 0.6345 0.8457 O 0 0 0 0 0 0 -5.2418 5.8290 -9.9997 H 0 0 0 0 0 0 -3.5957 4.9422 -8.3764 H 0 0 0 0 0 0 -3.5495 1.1750 -10.5009 H 0 0 0 0 0 0 -6.0450 4.4011 -11.8738 H 0 0 0 0 0 0 -3.4743 3.3522 -6.9047 H 0 0 0 0 0 0 -0.0296 1.8902 -6.9086 H 0 0 0 0 0 0 1.1940 1.4147 -4.8378 H 0 0 0 0 0 0 -2.2563 2.5663 -2.5118 H 0 0 0 0 0 0 -3.4995 3.0338 -4.5772 H 0 0 0 0 0 0 -1.3654 1.0172 -1.3718 H 0 0 0 0 0 0 0.3234 -0.2799 0.0749 H 0 0 0 0 0 0 1.1190 1.2765 0.2481 H 0 0 0 0 0 0 -0.0254 -0.2650 2.4852 H 0 0 0 0 0 0 0.0819 1.3847 3.0960 H 0 0 0 0 0 0 -2.0207 -0.5292 3.5317 H 0 0 0 0 0 0 -2.0933 1.1681 4.0024 H 0 0 0 0 0 0 -3.7453 0.0648 2.0224 H 0 0 0 0 0 0 -3.3014 1.7738 2.0869 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00991021 > 21_S_26_20_23_22 > 2.84477 > 0.000109915 > 1 > 21_S_26_20_23_22 > 21_S_26_20_23_22 > ZINC00991021-979 $$$$ ZINC00991966 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9341 0.1941 -0.5183 C 0 0 0 0 0 0 -1.3585 1.6301 -0.2434 C 0 0 0 0 0 0 -2.3207 1.8426 0.4888 O 0 0 0 0 0 0 -0.6135 2.5845 -0.8274 N 0 0 0 0 0 0 -0.7617 3.9967 -0.7634 C 0 0 0 0 0 0 0.3716 4.7823 -1.0712 C 0 0 0 0 0 0 0.2951 6.1891 -1.0426 C 0 0 0 0 0 0 -0.9224 6.8145 -0.7144 C 0 0 0 0 0 0 -2.0637 6.0461 -0.4227 C 0 0 0 0 0 0 -1.9860 4.6395 -0.4506 C 0 0 0 0 0 0 -1.0257 8.6022 -0.6494 S 0 0 0 0 0 0 0.2214 9.1969 -1.1521 O 0 0 0 0 0 0 -2.3395 9.0304 -1.1487 O 0 0 0 0 0 0 -1.0726 8.9418 1.0397 N 0 0 0 0 0 0 -0.2794 8.4843 2.0240 C 0 0 0 0 0 0 -0.8083 8.3622 3.3260 C 0 0 0 0 0 0 -0.0050 7.8814 4.3779 C 0 0 0 0 0 0 1.3376 7.5299 4.1422 C 0 0 0 0 0 0 1.8712 7.6540 2.8424 C 0 0 0 0 0 0 1.0687 8.1345 1.7902 C 0 0 0 0 0 0 2.0992 7.0589 5.1804 O 0 0 0 0 0 0 3.2669 7.7179 5.4676 C 0 0 0 0 0 0 3.2735 9.0997 5.7586 C 0 0 0 0 0 0 4.4852 9.7537 6.0568 C 0 0 0 0 0 0 5.6921 9.0285 6.0714 C 0 0 0 0 0 0 5.6874 7.6488 5.7897 C 0 0 0 0 0 0 4.4759 6.9946 5.4907 C 0 0 0 0 0 0 7.1751 9.8288 6.4363 Cl 0 0 0 0 0 0 -1.6171 -0.5023 -0.0304 H 0 0 0 0 0 0 -0.9475 -0.0130 -1.5882 H 0 0 0 0 0 0 0.0688 0.0100 -0.1334 H 0 0 0 0 0 0 0.1883 2.2509 -1.3374 H 0 0 0 0 0 0 1.3127 4.3155 -1.3232 H 0 0 0 0 0 0 1.1619 6.7925 -1.2699 H 0 0 0 0 0 0 -2.9933 6.5407 -0.1816 H 0 0 0 0 0 0 -2.8806 4.0738 -0.2349 H 0 0 0 0 0 0 -1.9518 9.3433 1.3206 H 0 0 0 0 0 0 -1.8356 8.6261 3.5310 H 0 0 0 0 0 0 -0.4178 7.7821 5.3710 H 0 0 0 0 0 0 2.9007 7.3882 2.6529 H 0 0 0 0 0 0 1.5077 8.2420 0.8097 H 0 0 0 0 0 0 2.3493 9.6588 5.7507 H 0 0 0 0 0 0 4.4903 10.8113 6.2757 H 0 0 0 0 0 0 6.6137 7.0938 5.8051 H 0 0 0 0 0 0 4.4718 5.9358 5.2776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00991966 > -18.3476 > 9.47244e-05 > 1 > ZINC00991966-980 $$$$ ZINC00992561 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3212 4.2695 2.7615 C 0 0 0 0 0 0 0.8443 4.1005 3.0386 C 0 0 0 0 0 0 0.2777 4.4356 4.2755 C 0 0 0 0 0 0 -1.1020 4.2231 4.3998 C 0 0 0 0 0 0 -1.8325 3.7201 3.3910 N 0 0 0 0 0 0 -1.1958 3.4461 2.2597 C 0 0 0 0 0 0 0.1014 3.6088 2.0368 N 0 0 0 0 0 0 -1.9902 2.9174 1.2778 N 0 0 0 0 0 0 -1.5969 2.4603 -0.3375 S 0 0 0 0 0 0 -1.4758 3.7075 -1.1093 O 0 0 0 0 0 0 -2.6078 1.4534 -0.6976 O 0 0 0 0 0 0 -0.0020 1.6494 -0.2209 C 0 0 0 0 0 0 1.1512 2.2879 -0.7155 C 0 0 0 0 0 0 2.4037 1.6527 -0.6028 C 0 0 0 0 0 0 2.5035 0.3713 -0.0060 C 0 0 0 0 0 0 1.3398 -0.2523 0.4934 C 0 0 0 0 0 0 0.0858 0.3806 0.3810 C 0 0 0 0 0 0 3.7260 -0.2836 0.1501 N 0 0 0 0 0 0 4.4713 -0.4544 -0.8684 C 0 0 0 0 0 0 5.8030 -1.1125 -0.8527 C 0 0 0 0 0 0 6.4881 -1.2430 -2.0817 C 0 0 0 0 0 0 7.7540 -1.8542 -2.1442 C 0 0 0 0 0 0 8.3569 -2.3462 -0.9740 C 0 0 0 0 0 0 7.6904 -2.2250 0.2584 C 0 0 0 0 0 0 6.4230 -1.6140 0.3263 C 0 0 0 0 0 0 5.8291 -1.5257 1.5524 O 0 0 0 0 0 0 8.5650 -1.9980 -3.6587 Cl 0 0 0 0 0 0 -1.8390 4.5373 5.6826 C 0 0 0 0 0 0 2.7078 3.4035 2.2230 H 0 0 0 0 0 0 2.4876 5.1563 2.1504 H 0 0 0 0 0 0 2.8859 4.3746 3.6875 H 0 0 0 0 0 0 0.8699 4.8340 5.0868 H 0 0 0 0 0 0 -2.9560 2.8460 1.5346 H 0 0 0 0 0 0 1.0668 3.2699 -1.1574 H 0 0 0 0 0 0 3.2832 2.1647 -0.9650 H 0 0 0 0 0 0 1.4049 -1.2225 0.9648 H 0 0 0 0 0 0 -0.8091 -0.0923 0.7580 H 0 0 0 0 0 0 4.1362 -0.1067 -1.8508 H 0 0 0 0 0 0 6.0463 -0.8737 -2.9958 H 0 0 0 0 0 0 9.3286 -2.8156 -1.0212 H 0 0 0 0 0 0 8.1529 -2.6028 1.1589 H 0 0 0 0 0 0 4.9745 -1.1072 1.4879 H 0 0 0 0 0 0 -1.8407 3.6653 6.3362 H 0 0 0 0 0 0 -1.3651 5.3654 6.2091 H 0 0 0 0 0 0 -2.8733 4.8144 5.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00992561 > -118.87 > 8.10415e-05 > 1 > ZINC00992561-981 $$$$ ZINC00993084 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.8472 -12.9886 0.6156 C 0 0 0 0 0 0 -0.3387 -12.6544 0.5506 C 0 0 0 0 0 0 0.2586 -13.3373 -0.6976 C 0 0 0 0 0 0 0.3381 -13.2033 1.8241 C 0 0 0 0 0 0 -0.1353 -11.1205 0.4617 C 0 0 0 0 0 0 -1.0977 -10.3515 0.4292 O 0 0 0 0 0 0 1.3016 -10.5845 0.4171 C 0 0 0 0 0 0 1.2959 -9.1719 0.2813 O 0 0 0 0 0 0 2.4581 -8.5144 0.2511 C 0 0 0 0 0 0 3.5535 -9.0723 0.3388 O 0 0 0 0 0 0 2.2911 -7.0397 0.1018 C 0 0 0 0 0 0 3.4359 -6.2133 0.0606 C 0 0 0 0 0 0 3.3102 -4.8177 -0.0810 C 0 0 0 0 0 0 2.0377 -4.2196 -0.1925 C 0 0 0 0 0 0 0.8873 -5.0421 -0.1415 C 0 0 0 0 0 0 1.0143 -6.4378 0.0011 C 0 0 0 0 0 0 1.9903 -2.8045 -0.3143 N 0 0 0 0 0 0 0.9818 -2.0160 -0.7224 C 0 0 0 0 0 0 -0.0861 -2.4147 -1.1821 O 0 0 0 0 0 0 1.2899 -0.5454 -0.6885 C 0 0 0 0 0 0 0.7662 0.3032 -1.6894 C 0 0 0 0 0 0 1.0326 1.6868 -1.6661 C 0 0 0 0 0 0 1.8162 2.2358 -0.6340 C 0 0 0 0 0 0 2.3281 1.4017 0.3778 C 0 0 0 0 0 0 2.0632 0.0173 0.3555 C 0 0 0 0 0 0 2.1435 3.9286 -0.6039 Cl 0 0 0 0 0 0 -2.3760 -12.6288 -0.2686 H 0 0 0 0 0 0 -2.0191 -14.0632 0.6811 H 0 0 0 0 0 0 -2.3222 -12.5302 1.4847 H 0 0 0 0 0 0 1.3434 -13.2377 -0.7446 H 0 0 0 0 0 0 0.0383 -14.4054 -0.7048 H 0 0 0 0 0 0 -0.1529 -12.9175 -1.6172 H 0 0 0 0 0 0 -0.0191 -12.6899 2.7186 H 0 0 0 0 0 0 0.1255 -14.2649 1.9559 H 0 0 0 0 0 0 1.4232 -13.0992 1.7933 H 0 0 0 0 0 0 1.8342 -11.0316 -0.4224 H 0 0 0 0 0 0 1.8207 -10.8643 1.3341 H 0 0 0 0 0 0 4.4217 -6.6508 0.1377 H 0 0 0 0 0 0 4.2059 -4.2145 -0.1100 H 0 0 0 0 0 0 -0.1077 -4.6264 -0.2035 H 0 0 0 0 0 0 0.1146 -7.0370 0.0333 H 0 0 0 0 0 0 2.8418 -2.3125 -0.1023 H 0 0 0 0 0 0 0.1558 -0.1112 -2.4803 H 0 0 0 0 0 0 0.6321 2.3284 -2.4374 H 0 0 0 0 0 0 2.9179 1.8294 1.1755 H 0 0 0 0 0 0 2.4455 -0.6005 1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00993084 > 16.8831 > 0.000149911 > 1 > ZINC00993084-982 $$$$ ZINC00993681 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4379 1.5509 1.2420 C 0 0 0 0 0 0 0.3748 2.1419 2.1688 C 0 0 0 0 0 0 0.9715 2.3634 3.4372 O 0 0 0 0 0 0 0.2398 3.0134 4.4091 C 0 0 0 0 0 0 -1.1454 3.2930 4.2984 C 0 0 0 0 0 0 -1.8404 3.9315 5.3470 C 0 0 0 0 0 0 -1.1402 4.3133 6.5127 C 0 0 0 0 0 0 0.2343 4.0405 6.6327 C 0 0 0 0 0 0 0.9266 3.4062 5.5820 C 0 0 0 0 0 0 2.2618 3.1311 5.7310 O 0 0 0 0 0 0 3.1746 3.8926 5.0838 C 0 0 0 0 0 0 2.9091 4.8942 4.4147 O 0 0 0 0 0 0 4.5511 3.4271 5.2618 C 0 0 0 0 0 0 5.7058 3.9746 4.7631 C 0 0 0 0 0 0 6.8756 3.2493 5.1400 C 0 0 0 0 0 0 6.5964 2.1571 5.9207 C 0 0 0 0 0 0 4.8840 1.9946 6.2102 S 0 0 0 0 0 0 -3.2816 4.2037 5.1899 C 0 0 0 0 0 0 -4.2015 3.9344 6.0525 N 0 0 0 0 0 0 -3.8928 3.2448 7.1821 N 0 0 0 0 0 0 -4.7515 2.9984 8.1834 C 0 0 0 0 0 0 -5.9000 3.4389 8.2162 O 0 0 0 0 0 0 -4.2061 2.2126 9.3133 C 0 0 0 0 0 0 -4.7024 2.2144 10.5839 C 0 0 0 0 0 0 -3.8280 1.3224 11.2722 C 0 0 0 0 0 0 -2.8866 0.8148 10.4822 N 0 0 0 0 0 0 -3.1269 1.3603 9.2728 N 0 0 0 0 0 0 -2.5924 1.1016 8.4562 H 0 0 0 0 0 0 -3.8635 0.9175 12.7138 C 0 0 0 0 0 0 1.8183 0.6079 1.6351 H 0 0 0 0 0 0 2.2821 2.2326 1.1345 H 0 0 0 0 0 0 1.0307 1.3615 0.2488 H 0 0 0 0 0 0 0.0035 3.0789 1.7503 H 0 0 0 0 0 0 -0.4625 1.4482 2.2576 H 0 0 0 0 0 0 -1.6983 3.0079 3.4162 H 0 0 0 0 0 0 -1.6495 4.8313 7.3141 H 0 0 0 0 0 0 0.7668 4.3325 7.5265 H 0 0 0 0 0 0 5.7432 4.8622 4.1473 H 0 0 0 0 0 0 7.8655 3.5513 4.8282 H 0 0 0 0 0 0 7.2854 1.4387 6.3424 H 0 0 0 0 0 0 -3.5930 4.6655 4.2519 H 0 0 0 0 0 0 -2.9382 2.9359 7.2594 H 0 0 0 0 0 0 -5.5531 2.7696 10.9521 H 0 0 0 0 0 0 -4.0016 -0.1592 12.8125 H 0 0 0 0 0 0 -2.9334 1.1824 13.2164 H 0 0 0 0 0 0 -4.6805 1.4084 13.2420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00993681 > 30.4524 > 0.000111015 > 1 > ZINC00993681-983 $$$$ ZINC00993681 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4021 1.5486 1.2011 C 0 0 0 0 0 0 0.3542 2.1434 2.1428 C 0 0 0 0 0 0 0.9749 2.3835 3.3960 O 0 0 0 0 0 0 0.2476 3.0105 4.3868 C 0 0 0 0 0 0 -1.1368 3.2992 4.2879 C 0 0 0 0 0 0 -1.8273 3.9152 5.3533 C 0 0 0 0 0 0 -1.1200 4.2654 6.5251 C 0 0 0 0 0 0 0.2533 3.9830 6.6343 C 0 0 0 0 0 0 0.9396 3.3718 5.5665 C 0 0 0 0 0 0 2.2740 3.0860 5.7046 O 0 0 0 0 0 0 3.1890 3.8629 5.0803 C 0 0 0 0 0 0 2.9290 4.8873 4.4443 O 0 0 0 0 0 0 4.5635 3.3845 5.2406 C 0 0 0 0 0 0 5.7201 3.9421 4.7579 C 0 0 0 0 0 0 6.8869 3.1987 5.1080 C 0 0 0 0 0 0 6.6034 2.0827 5.8527 C 0 0 0 0 0 0 4.8907 1.9196 6.1404 S 0 0 0 0 0 0 -3.2676 4.2011 5.1972 C 0 0 0 0 0 0 -4.1919 3.9768 6.0681 N 0 0 0 0 0 0 -3.8905 3.3248 7.2219 N 0 0 0 0 0 0 -4.7367 3.0829 8.2290 C 0 0 0 0 0 0 -5.9285 3.3959 8.2419 O 0 0 0 0 0 0 -4.0784 2.3726 9.3794 C 0 0 0 0 0 0 -4.8238 1.9865 10.5317 C 0 0 0 0 0 0 -3.9079 1.3811 11.3450 C 0 0 0 0 0 0 -2.7047 1.4294 10.6761 N 0 0 0 0 0 0 -2.7931 2.0341 9.4741 N 0 0 0 0 0 0 -1.8290 1.0581 11.0231 H 0 0 0 0 0 0 -4.0514 0.7601 12.6923 C 0 0 0 0 0 0 1.7962 0.6126 1.5976 H 0 0 0 0 0 0 2.2395 2.2343 1.0688 H 0 0 0 0 0 0 0.9758 1.3451 0.2189 H 0 0 0 0 0 0 -0.0313 3.0733 1.7215 H 0 0 0 0 0 0 -0.4766 1.4456 2.2565 H 0 0 0 0 0 0 -1.6943 3.0384 3.4013 H 0 0 0 0 0 0 -1.6230 4.7610 7.3441 H 0 0 0 0 0 0 0.7867 4.2468 7.5358 H 0 0 0 0 0 0 5.7606 4.8493 4.1716 H 0 0 0 0 0 0 7.8776 3.5057 4.8038 H 0 0 0 0 0 0 7.2893 1.3469 6.2483 H 0 0 0 0 0 0 -3.5762 4.6337 4.2447 H 0 0 0 0 0 0 -2.9417 2.9976 7.3484 H 0 0 0 0 0 0 -5.8780 2.1413 10.7128 H 0 0 0 0 0 0 -3.7753 -0.2942 12.6663 H 0 0 0 0 0 0 -3.4170 1.2629 13.4223 H 0 0 0 0 0 0 -5.0817 0.8271 13.0424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 27 2 0 0 0 24 43 1 0 0 0 24 25 2 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00993681 > 41.8651 > 7.77151e-05 > 1 > ZINC00993681-984 $$$$ ZINC00993815 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3988 1.3036 0.5874 C 0 0 0 0 0 0 2.3586 -0.0922 0.7585 C 0 0 0 0 0 0 1.1331 -0.7853 0.6403 C 0 0 0 0 0 0 -0.0472 -0.0625 0.3644 C 0 0 0 0 0 0 -0.0193 1.3416 0.1759 C 0 0 0 0 0 0 1.2191 2.0153 0.2998 C 0 0 0 0 0 0 -1.2111 2.0870 -0.0984 N 0 0 0 0 0 0 -1.3333 3.5016 0.2419 C 0 0 0 0 0 0 -2.8154 3.8468 0.0613 C 0 0 0 0 0 0 -3.3698 2.7390 -0.8327 C 0 0 0 0 0 0 -2.3062 1.6575 -0.7571 C 0 0 0 0 0 0 -2.4763 0.5569 -1.2783 O 0 0 0 0 0 0 1.0635 -2.2695 0.8483 C 0 0 0 0 0 0 0.1186 -2.7884 1.4408 O 0 0 0 0 0 0 2.0675 -2.9662 0.2957 N 0 0 0 0 0 0 2.1856 -4.3132 0.3754 N 0 0 0 0 0 0 3.1714 -4.8657 -0.2364 C 0 0 0 0 0 0 3.4090 -6.3250 -0.2264 C 0 0 0 0 0 0 4.5399 -6.7969 -0.9299 C 0 0 0 0 0 0 4.8440 -8.1698 -0.9729 C 0 0 0 0 0 0 4.0195 -9.0952 -0.3113 C 0 0 0 0 0 0 2.8894 -8.6435 0.3932 C 0 0 0 0 0 0 2.5777 -7.2704 0.4411 C 0 0 0 0 0 0 1.4640 -6.9088 1.1437 O 0 0 0 0 0 0 6.3748 -8.7708 -1.9279 Br 0 0 0 0 0 0 3.3358 1.8330 0.6845 H 0 0 0 0 0 0 3.2692 -0.6200 1.0027 H 0 0 0 0 0 0 -0.9789 -0.6094 0.3075 H 0 0 0 0 0 0 1.2849 3.0853 0.1720 H 0 0 0 0 0 0 -0.9955 3.6992 1.2603 H 0 0 0 0 0 0 -0.7223 4.0905 -0.4437 H 0 0 0 0 0 0 -3.3246 3.8308 1.0262 H 0 0 0 0 0 0 -2.9557 4.8382 -0.3709 H 0 0 0 0 0 0 -4.3350 2.3673 -0.4881 H 0 0 0 0 0 0 -3.4687 3.0673 -1.8675 H 0 0 0 0 0 0 2.7702 -2.4721 -0.2312 H 0 0 0 0 0 0 3.8759 -4.2465 -0.7946 H 0 0 0 0 0 0 5.1916 -6.1088 -1.4478 H 0 0 0 0 0 0 4.2531 -10.1493 -0.3446 H 0 0 0 0 0 0 2.2540 -9.3543 0.9018 H 0 0 0 0 0 0 1.3087 -5.9686 1.1213 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC00993815 > 38.6456 > 8.56305e-05 > 1 > ZINC00993815-985 $$$$ ZINC00993916 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -8.2514 2.5122 -9.0010 C 0 0 0 0 0 0 -7.6082 2.1519 -7.7882 O 0 0 0 0 0 0 -7.3735 3.1327 -6.8452 C 0 0 0 0 0 0 -7.7397 4.4882 -7.0228 C 0 0 0 0 0 0 -7.4693 5.4332 -6.0201 C 0 0 0 0 0 0 -6.8329 5.0412 -4.8314 C 0 0 0 0 0 0 -6.4556 3.6976 -4.6242 C 0 0 0 0 0 0 -6.7319 2.7422 -5.6451 C 0 0 0 0 0 0 -6.3919 1.4238 -5.5091 O 0 0 0 0 0 0 -5.7910 3.3839 -3.3407 C 0 0 0 0 0 0 -5.4024 2.2015 -3.0206 N 0 0 0 0 0 0 -4.8039 2.0434 -1.8179 N 0 0 0 0 0 0 -4.3114 0.8727 -1.3763 C 0 0 0 0 0 0 -4.3855 -0.1670 -2.0283 O 0 0 0 0 0 0 -3.6474 0.8416 0.0048 C 0 0 0 0 0 0 -3.0730 2.1225 0.3782 N 0 0 0 0 0 0 -1.8624 2.6734 0.0040 C 0 0 0 0 0 0 -0.7682 2.2726 -0.7830 C 0 0 0 0 0 0 0.3168 3.1591 -0.9319 C 0 0 0 0 0 0 0.2903 4.4213 -0.2994 C 0 0 0 0 0 0 -0.8197 4.8082 0.4832 C 0 0 0 0 0 0 -1.9154 3.9320 0.6427 C 0 0 0 0 0 0 -3.1115 4.0631 1.3280 N 0 0 0 0 0 0 -3.7881 2.9664 1.1743 N 0 0 0 0 0 0 -7.9658 7.2520 -6.2706 Br 0 0 0 0 0 0 -9.2509 2.9097 -8.8201 H 0 0 0 0 0 0 -7.6658 3.2417 -9.5620 H 0 0 0 0 0 0 -8.3583 1.6258 -9.6262 H 0 0 0 0 0 0 -8.2300 4.8311 -7.9203 H 0 0 0 0 0 0 -6.6381 5.7910 -4.0784 H 0 0 0 0 0 0 -5.9662 1.2412 -4.6780 H 0 0 0 0 0 0 -5.6309 4.2097 -2.6449 H 0 0 0 0 0 0 -4.7080 2.8740 -1.2501 H 0 0 0 0 0 0 -2.8560 0.0918 0.0078 H 0 0 0 0 0 0 -4.3820 0.5363 0.7507 H 0 0 0 0 0 0 -0.7584 1.3054 -1.2648 H 0 0 0 0 0 0 1.1699 2.8724 -1.5308 H 0 0 0 0 0 0 1.1247 5.0978 -0.4156 H 0 0 0 0 0 0 -0.8364 5.7759 0.9623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00993916 > 8.80836 > 6.89941e-05 > 1 > ZINC00993916-986 $$$$ ZINC00996517 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.9062 1.0835 -3.6049 C 0 0 0 0 0 0 8.2184 -0.4162 -3.6688 C 0 0 0 0 0 0 7.4964 -1.1942 -2.5943 C 0 0 0 0 0 0 8.1418 -1.6346 -1.4633 C 0 0 0 0 0 0 7.0526 -2.4280 -0.3688 S 0 0 0 0 0 0 5.6837 -2.1666 -1.4266 C 0 0 0 0 0 0 6.0895 -1.5232 -2.5824 C 0 0 0 0 0 0 5.1098 -1.1791 -3.6635 C 0 0 0 0 0 0 3.9794 -0.7634 -3.4346 O 0 0 0 0 0 0 5.4930 -1.4488 -4.9041 N 0 0 0 0 0 0 4.4063 -2.5280 -1.1192 N 0 0 0 0 0 0 3.9574 -3.3259 -0.1352 C 0 0 0 0 0 0 4.6673 -4.0348 0.5754 O 0 0 0 0 0 0 2.4688 -3.4135 -0.0117 C 0 0 0 0 0 0 1.7590 -4.5097 0.3835 C 0 0 0 0 0 0 0.4412 -4.1785 0.4252 O 0 0 0 0 0 0 0.2992 -2.8259 0.0778 N 0 0 0 0 0 0 1.5176 -2.3669 -0.1762 C 0 0 0 0 0 0 1.7152 -0.9541 -0.5074 C 0 0 0 0 0 0 2.3966 -0.1328 0.4169 C 0 0 0 0 0 0 2.6200 1.2292 0.1371 C 0 0 0 0 0 0 2.1609 1.7800 -1.0738 C 0 0 0 0 0 0 1.4833 0.9668 -2.0024 C 0 0 0 0 0 0 1.2610 -0.3976 -1.7279 C 0 0 0 0 0 0 0.4671 -1.3641 -2.9220 Cl 0 0 0 0 0 0 2.1167 -5.9089 0.7561 C 0 0 0 0 0 0 9.5833 -1.4886 -1.0962 C 0 0 0 0 0 0 8.1918 1.5001 -2.6384 H 0 0 0 0 0 0 8.4505 1.6291 -4.3758 H 0 0 0 0 0 0 6.8432 1.2785 -3.7487 H 0 0 0 0 0 0 9.2969 -0.5461 -3.5798 H 0 0 0 0 0 0 7.9854 -0.7981 -4.6605 H 0 0 0 0 0 0 6.3919 -1.8707 -5.0653 H 0 0 0 0 0 0 4.8391 -1.2768 -5.6505 H 0 0 0 0 0 0 3.7018 -2.1084 -1.7113 H 0 0 0 0 0 0 2.7484 -0.5549 1.3476 H 0 0 0 0 0 0 3.1434 1.8496 0.8508 H 0 0 0 0 0 0 2.3328 2.8236 -1.2949 H 0 0 0 0 0 0 1.1435 1.3840 -2.9387 H 0 0 0 0 0 0 1.2238 -6.5165 0.9022 H 0 0 0 0 0 0 2.7205 -6.3728 -0.0234 H 0 0 0 0 0 0 2.6929 -5.9226 1.6812 H 0 0 0 0 0 0 9.8865 -0.4417 -1.1178 H 0 0 0 0 0 0 9.7747 -1.8673 -0.0916 H 0 0 0 0 0 0 10.2186 -2.0439 -1.7862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00996517 > -6.3689 > 5.31851e-05 > 1 > ZINC00996517-987 $$$$ ZINC00997450 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.7343 -3.9499 -1.5886 C 0 0 0 0 0 0 2.0367 -2.6386 -2.3270 C 0 0 0 0 0 0 1.9150 -1.5250 -1.4522 O 0 0 0 0 0 0 0.7200 -0.9321 -1.2542 C 0 0 0 0 0 0 -0.3070 -1.3287 -1.8109 O 0 0 0 0 0 0 0.7572 0.1730 -0.2794 C 0 0 0 0 0 0 1.8974 1.0256 -0.0145 C 0 0 0 0 0 0 1.6411 1.9496 0.9769 C 0 0 0 0 0 0 0.0006 1.8330 1.5461 S 0 0 0 0 0 0 -0.3505 0.4845 0.4926 C 0 0 0 0 0 0 -1.5629 -0.1350 0.4560 N 0 0 0 0 0 0 -2.5451 -0.1698 1.3752 C 0 0 0 0 0 0 -2.5121 0.4170 2.4570 O 0 0 0 0 0 0 -3.7650 -1.0371 1.0241 C 0 0 2 0 0 0 -3.3151 -2.4636 0.7347 C 0 0 0 0 0 0 -3.0194 -3.3554 1.7886 C 0 0 0 0 0 0 -2.5749 -4.6610 1.5041 C 0 0 0 0 0 0 -2.4251 -5.0781 0.1674 C 0 0 0 0 0 0 -2.7252 -4.1914 -0.8849 C 0 0 0 0 0 0 -3.1765 -2.8868 -0.6076 C 0 0 0 0 0 0 -3.4543 -2.0424 -1.6558 O 0 0 0 0 0 0 -4.3001 -0.9781 -1.4525 C 0 0 0 0 0 0 -4.5018 -0.4341 -0.1628 C 0 0 0 0 0 0 -5.3769 0.6600 0.0119 C 0 0 0 0 0 0 -6.0421 1.2154 -1.0980 C 0 0 0 0 0 0 -5.8350 0.6789 -2.3834 C 0 0 0 0 0 0 -4.9649 -0.4147 -2.5587 C 0 0 0 0 0 0 2.4559 3.0269 1.5900 C 0 0 0 0 0 0 3.3135 3.6347 0.9617 O 0 0 0 0 0 0 2.2649 3.2809 2.8797 N 0 0 0 0 0 0 3.2253 0.9319 -0.7291 C 0 0 0 0 0 0 2.3973 -4.0807 -0.7332 H 0 0 0 0 0 0 0.7063 -3.9724 -1.2246 H 0 0 0 0 0 0 1.8691 -4.8055 -2.2502 H 0 0 0 0 0 0 1.3899 -2.5265 -3.1988 H 0 0 0 0 0 0 3.0596 -2.6618 -2.7027 H 0 0 0 0 0 0 -1.7324 -0.7178 -0.3570 H 0 0 0 0 0 0 -4.4436 -1.0562 1.8779 H 0 0 0 0 0 0 -3.1229 -3.0362 2.8162 H 0 0 0 0 0 0 -2.3457 -5.3416 2.3117 H 0 0 0 0 0 0 -2.0823 -6.0788 -0.0519 H 0 0 0 0 0 0 -2.6111 -4.5098 -1.9108 H 0 0 0 0 0 0 -5.5322 1.0803 0.9957 H 0 0 0 0 0 0 -6.7085 2.0556 -0.9637 H 0 0 0 0 0 0 -6.3427 1.1060 -3.2359 H 0 0 0 0 0 0 -4.8057 -0.8261 -3.5446 H 0 0 0 0 0 0 1.5651 2.7725 3.3960 H 0 0 0 0 0 0 2.8245 4.0004 3.3073 H 0 0 0 0 0 0 3.8428 1.8193 -0.6070 H 0 0 0 0 0 0 3.8088 0.0866 -0.3642 H 0 0 0 0 0 0 3.0922 0.8075 -1.8036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00997450 > 14_ANS_12_15_23_38 > 8.72273 > 6.53092e-05 > 1 > 14_ANS_12_15_23_38 > 14_ANS_12_15_23_38 > ZINC00997450-988 $$$$ ZINC01000429 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.4812 3.0386 4.6548 C 0 0 0 0 0 0 -2.5332 2.6306 3.5460 C 0 0 0 0 0 0 -2.9442 1.6915 2.5754 C 0 0 0 0 0 0 -2.0612 1.3084 1.5459 C 0 0 0 0 0 0 -0.7695 1.8658 1.4921 C 0 0 0 0 0 0 -0.3509 2.7997 2.4594 C 0 0 0 0 0 0 -1.2352 3.1826 3.4877 C 0 0 0 0 0 0 0.3409 1.3777 0.1734 S 0 0 0 0 0 0 0.1357 -0.0481 -0.1229 O 0 0 0 0 0 0 1.6878 1.9164 0.4157 O 0 0 0 0 0 0 -0.2607 2.1980 -1.2117 N 0 0 0 0 0 0 -0.6602 3.5301 -1.3702 C 0 0 0 0 0 0 -0.6544 4.4416 -0.3477 N 0 0 0 0 0 0 -1.1033 5.5005 -0.9978 C 0 0 0 0 0 0 -1.3594 5.2738 -2.2860 N 0 0 0 0 0 0 -1.0995 3.9714 -2.5495 N 0 0 0 0 0 0 -1.8885 6.2222 -3.2588 C 0 0 1 0 0 0 -2.8776 5.8665 -3.5485 H 0 0 0 0 0 0 -2.0893 7.5841 -2.5946 C 0 0 0 0 0 0 -1.8282 7.7984 -1.2882 C 0 0 0 0 0 0 -1.3403 6.7721 -0.4883 N 0 0 0 0 0 0 -2.0276 9.1372 -0.6096 C 0 0 0 0 0 0 -1.0063 6.2935 -4.5003 C 0 0 0 0 0 0 0.2403 6.9576 -4.4556 C 0 0 0 0 0 0 1.0548 7.0168 -5.6033 C 0 0 0 0 0 0 0.6303 6.4116 -6.8011 C 0 0 0 0 0 0 -0.6085 5.7450 -6.8505 C 0 0 0 0 0 0 -1.4245 5.6847 -5.7036 C 0 0 0 0 0 0 1.6273 6.4856 -8.2064 Cl 0 0 0 0 0 0 -3.3679 2.3724 5.5104 H 0 0 0 0 0 0 -3.2805 4.0583 4.9847 H 0 0 0 0 0 0 -4.5176 2.9928 4.3187 H 0 0 0 0 0 0 -3.9341 1.2599 2.6173 H 0 0 0 0 0 0 -2.3614 0.5883 0.7987 H 0 0 0 0 0 0 0.6424 3.2206 2.3991 H 0 0 0 0 0 0 -0.9113 3.8995 4.2285 H 0 0 0 0 0 0 -0.2879 1.6481 -2.0519 H 0 0 0 0 0 0 -2.4657 8.3815 -3.2199 H 0 0 0 0 0 0 -1.1349 6.9211 0.4888 H 0 0 0 0 0 0 -3.0725 9.4430 -0.6755 H 0 0 0 0 0 0 -1.7511 9.1074 0.4450 H 0 0 0 0 0 0 -1.4196 9.9014 -1.0955 H 0 0 0 0 0 0 0.5788 7.4194 -3.5390 H 0 0 0 0 0 0 2.0079 7.5237 -5.5663 H 0 0 0 0 0 0 -0.9294 5.2769 -7.7695 H 0 0 0 0 0 0 -2.3688 5.1620 -5.7515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01000429 > 17_S_15_23_19_18 > -23.3736 > 5.37447e-05 > 1 > 17_S_15_23_19_18 > 17_S_15_23_19_18 > ZINC01000429-989 $$$$ ZINC01000556 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 13.4203 -4.8005 2.8396 C 0 0 0 0 0 0 12.9222 -3.5138 3.5197 C 0 0 0 0 0 0 14.1061 -2.5907 3.8473 C 0 0 0 0 0 0 11.8682 -2.7727 2.6727 C 0 0 0 0 0 0 10.5469 -3.5407 2.5163 C 0 0 0 0 0 0 9.6287 -2.7496 1.7798 O 0 0 0 0 0 0 8.4092 -3.2341 1.5281 C 0 0 0 0 0 0 8.0086 -4.3359 1.8980 O 0 0 0 0 0 0 7.7177 -2.2774 0.8050 N 0 0 0 0 0 0 6.3831 -2.3227 0.3255 C 0 0 0 0 0 0 5.6267 -3.5175 0.2300 C 0 0 0 0 0 0 4.3082 -3.4853 -0.2655 C 0 0 0 0 0 0 3.7432 -2.2615 -0.6694 C 0 0 0 0 0 0 4.4887 -1.0709 -0.5922 C 0 0 0 0 0 0 5.8080 -1.1043 -0.0987 C 0 0 0 0 0 0 2.0567 -2.2034 -1.2728 S 0 0 0 0 0 0 1.5280 -3.5660 -1.4297 O 0 0 0 0 0 0 1.9633 -1.2105 -2.3519 O 0 0 0 0 0 0 1.1810 -1.4996 0.0355 N 0 0 0 0 0 0 1.1794 -1.8222 1.3406 C 0 0 0 0 0 0 0.8401 -0.8311 2.2861 C 0 0 0 0 0 0 0.8348 -1.1328 3.6620 C 0 0 0 0 0 0 1.1620 -2.4288 4.1011 C 0 0 0 0 0 0 1.4894 -3.4252 3.1634 C 0 0 0 0 0 0 1.4946 -3.1250 1.7876 C 0 0 0 0 0 0 1.1566 -2.8331 5.9592 Br 0 0 0 0 0 0 14.1744 -5.2994 3.4495 H 0 0 0 0 0 0 12.6129 -5.5163 2.6852 H 0 0 0 0 0 0 13.8695 -4.5903 1.8682 H 0 0 0 0 0 0 12.4579 -3.7934 4.4671 H 0 0 0 0 0 0 13.7772 -1.6977 4.3800 H 0 0 0 0 0 0 14.8364 -3.0951 4.4812 H 0 0 0 0 0 0 14.6214 -2.2663 2.9424 H 0 0 0 0 0 0 12.2772 -2.5439 1.6877 H 0 0 0 0 0 0 11.6480 -1.8116 3.1395 H 0 0 0 0 0 0 10.1270 -3.7744 3.4959 H 0 0 0 0 0 0 10.7102 -4.4848 1.9952 H 0 0 0 0 0 0 8.2402 -1.4290 0.6584 H 0 0 0 0 0 0 6.0356 -4.4730 0.5226 H 0 0 0 0 0 0 3.7296 -4.3946 -0.3391 H 0 0 0 0 0 0 4.0419 -0.1415 -0.9136 H 0 0 0 0 0 0 6.3711 -0.1839 -0.0437 H 0 0 0 0 0 0 0.7586 -0.6215 -0.2168 H 0 0 0 0 0 0 0.5871 0.1702 1.9691 H 0 0 0 0 0 0 0.5794 -0.3715 4.3842 H 0 0 0 0 0 0 1.7315 -4.4222 3.5009 H 0 0 0 0 0 0 1.7296 -3.9120 1.0866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01000556 > -25.0312 > 6.5463e-05 > 1 > ZINC01000556-990 $$$$ ZINC01000564 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.1045 1.6332 3.2173 C 0 0 0 0 0 0 -5.8698 0.8893 3.7322 C 0 0 0 0 0 0 -5.0295 0.5730 2.6374 O 0 0 0 0 0 0 -3.8790 -0.0918 2.8619 C 0 0 0 0 0 0 -3.4690 -0.4522 3.9661 O 0 0 0 0 0 0 -3.1258 -0.3493 1.6191 C 0 0 0 0 0 0 -3.5183 0.0339 0.4549 N 0 0 0 0 0 0 -2.6194 -0.3623 -0.4807 N 0 0 2 0 0 0 -1.4438 -0.9878 0.1321 C 0 0 2 0 0 0 -1.8257 -1.0778 1.6107 C 0 0 0 0 0 0 -0.1684 -0.1471 -0.0476 C 0 0 0 0 0 0 -0.2007 1.2532 0.1594 C 0 0 0 0 0 0 0.9626 2.0321 0.0034 C 0 0 0 0 0 0 2.1771 1.4202 -0.3563 C 0 0 0 0 0 0 2.2269 0.0287 -0.5559 C 0 0 0 0 0 0 1.0632 -0.7502 -0.3995 C 0 0 0 0 0 0 3.6007 2.3740 -0.5491 Cl 0 0 0 0 0 0 -1.2672 -2.3110 -0.3204 O 0 0 0 0 0 0 -2.7660 0.2043 -1.8282 C 0 0 0 0 0 0 -2.8266 -0.8490 -2.9437 C 0 0 0 0 0 0 -2.7567 -2.0479 -2.6570 O 0 0 0 0 0 0 -2.9615 -0.3577 -4.3461 C 0 0 0 0 0 0 -3.0392 1.0225 -4.6571 C 0 0 0 0 0 0 -3.1647 1.4472 -5.9947 C 0 0 0 0 0 0 -3.2142 0.5011 -7.0352 C 0 0 0 0 0 0 -3.1383 -0.8720 -6.7382 C 0 0 0 0 0 0 -3.0128 -1.2980 -5.4015 C 0 0 0 0 0 0 -7.7730 1.8905 4.0388 H 0 0 0 0 0 0 -6.8226 2.5572 2.7123 H 0 0 0 0 0 0 -7.6635 1.0203 2.5098 H 0 0 0 0 0 0 -6.1681 -0.0254 4.2468 H 0 0 0 0 0 0 -5.3280 1.5082 4.4489 H 0 0 0 0 0 0 -1.9723 -2.1019 1.9570 H 0 0 0 0 0 0 -1.0997 -0.6001 2.2695 H 0 0 0 0 0 0 -1.1243 1.7382 0.4412 H 0 0 0 0 0 0 0.9266 3.1000 0.1617 H 0 0 0 0 0 0 3.1602 -0.4427 -0.8273 H 0 0 0 0 0 0 1.1272 -1.8183 -0.5519 H 0 0 0 0 0 0 -1.8680 -2.4444 -1.0496 H 0 0 0 0 0 0 -3.6742 0.8060 -1.8663 H 0 0 0 0 0 0 -1.9236 0.8679 -2.0201 H 0 0 0 0 0 0 -3.0048 1.7776 -3.8860 H 0 0 0 0 0 0 -3.2231 2.5017 -6.2242 H 0 0 0 0 0 0 -3.3102 0.8280 -8.0607 H 0 0 0 0 0 0 -3.1760 -1.6006 -7.5354 H 0 0 0 0 0 0 -2.9554 -2.3572 -5.1896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01000564 > 9_S_18_8_11_10 > 9.09606 > 8.49448e-05 > 1 > 8_S_7_9_19 > 9_S_18_8_11_10 > 8_S_7_9_19 > 9_S_18_8_11_10 > ZINC01000564-991 $$$$ ZINC01001189 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.9535 3.3774 0.3527 C 0 0 0 0 0 0 1.5317 1.9272 0.2323 C 0 0 0 0 0 0 2.4992 0.9214 0.0348 C 0 0 0 0 0 0 2.1051 -0.4254 -0.0739 C 0 0 0 0 0 0 0.7423 -0.7703 0.0158 C 0 0 0 0 0 0 -0.2332 0.2287 0.2153 C 0 0 0 0 0 0 0.1675 1.5818 0.3244 C 0 0 0 0 0 0 -1.5740 -0.2217 0.2927 N 0 0 0 0 0 0 -2.7214 0.4426 0.4687 C 0 0 0 0 0 0 -2.8328 1.6610 0.6070 O 0 0 0 0 0 0 -3.9061 -0.4689 0.4824 C 0 0 0 0 0 0 -5.2357 -0.0042 0.6523 C 0 0 0 0 0 0 -6.0299 -1.1094 0.6099 C 0 0 0 0 0 0 -7.3543 -1.2880 0.7133 N 0 0 0 0 0 0 -7.8189 -2.5321 0.6241 C 0 0 0 0 0 0 -6.9817 -3.6631 0.4327 C 0 0 0 0 0 0 -5.6233 -3.4670 0.3303 C 0 0 0 0 0 0 -5.1494 -2.1925 0.4171 N 0 0 0 0 0 0 -3.8434 -1.7816 0.3408 N 0 0 0 0 0 0 -4.6380 -4.6030 0.1295 C 0 0 0 0 0 0 -9.2881 -2.6720 0.7348 C 0 0 0 0 0 0 -9.9807 -3.6587 -0.0059 C 0 0 0 0 0 0 -11.3786 -3.8033 0.1044 C 0 0 0 0 0 0 -12.1082 -2.9606 0.9614 C 0 0 0 0 0 0 -11.4386 -1.9734 1.7051 C 0 0 0 0 0 0 -10.0409 -1.8326 1.5907 C 0 0 0 0 0 0 -13.4498 -3.0997 1.0689 F 0 0 0 0 0 0 0.3564 -2.0780 -0.0894 O 0 0 0 0 0 0 2.0754 3.6476 1.4018 H 0 0 0 0 0 0 2.8981 3.5566 -0.1614 H 0 0 0 0 0 0 1.2028 4.0361 -0.0856 H 0 0 0 0 0 0 3.5465 1.1786 -0.0334 H 0 0 0 0 0 0 2.8582 -1.1840 -0.2255 H 0 0 0 0 0 0 -0.5543 2.3690 0.4793 H 0 0 0 0 0 0 -1.7006 -1.2224 0.1985 H 0 0 0 0 0 0 -5.5309 1.0241 0.7855 H 0 0 0 0 0 0 -7.3997 -4.6627 0.3834 H 0 0 0 0 0 0 -4.0793 -4.4558 -0.7953 H 0 0 0 0 0 0 -3.9258 -4.6316 0.9547 H 0 0 0 0 0 0 -5.1428 -5.5672 0.0770 H 0 0 0 0 0 0 -9.4387 -4.3057 -0.6790 H 0 0 0 0 0 0 -11.8962 -4.5575 -0.4697 H 0 0 0 0 0 0 -11.9988 -1.3241 2.3615 H 0 0 0 0 0 0 -9.5366 -1.0694 2.1661 H 0 0 0 0 0 0 1.0815 -2.6683 -0.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01001189 > -35.1417 > 9.96207e-05 > 1 > ZINC01001189-992 $$$$ ZINC01001388 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.2761 -2.2569 1.3991 C 0 0 0 0 0 0 -2.1653 -0.9286 1.8911 O 0 0 0 0 0 0 -1.2450 -0.6721 2.8857 C 0 0 0 0 0 0 -0.4218 -1.6668 3.4696 C 0 0 0 0 0 0 0.4874 -1.3348 4.4918 C 0 0 0 0 0 0 0.5996 -0.0031 4.9474 C 0 0 0 0 0 0 -0.2281 0.9845 4.3793 C 0 0 0 0 0 0 -1.1368 0.6593 3.3504 C 0 0 0 0 0 0 -2.0092 1.7571 2.7632 C 0 0 0 0 0 0 -3.2541 1.8666 3.4985 N 0 0 0 0 0 0 -4.3684 1.0552 3.4119 C 0 0 0 0 0 0 -5.2556 1.5602 4.3118 C 0 0 0 0 0 0 -4.6226 2.6766 4.9164 C 0 0 0 0 0 0 -3.4061 2.8549 4.4174 N 0 0 0 0 0 0 -6.9977 0.8927 4.6855 Br 0 0 0 0 0 0 1.5373 0.3746 6.0225 C 0 0 0 0 0 0 2.7824 0.0454 6.0925 N 0 0 0 0 0 0 3.3629 -0.6145 5.0573 N 0 0 0 0 0 0 4.6285 -1.0564 5.0411 C 0 0 0 0 0 0 5.4004 -0.9722 5.9953 O 0 0 0 0 0 0 5.0313 -1.7701 3.7811 C 0 0 0 0 0 0 4.5237 -1.3760 2.5195 C 0 0 0 0 0 0 4.9184 -2.0551 1.3500 C 0 0 0 0 0 0 5.8307 -3.1233 1.4266 C 0 0 0 0 0 0 6.3559 -3.5106 2.6746 C 0 0 0 0 0 0 5.9600 -2.8326 3.8445 C 0 0 0 0 0 0 6.2029 -3.7712 0.2870 O 0 0 0 0 0 0 -2.5906 -2.9476 2.1827 H 0 0 0 0 0 0 -1.3362 -2.6026 0.9665 H 0 0 0 0 0 0 -3.0303 -2.2873 0.6127 H 0 0 0 0 0 0 -0.4745 -2.6993 3.1593 H 0 0 0 0 0 0 1.0874 -2.1153 4.9390 H 0 0 0 0 0 0 -0.1703 2.0054 4.7320 H 0 0 0 0 0 0 -1.4847 2.7134 2.7941 H 0 0 0 0 0 0 -2.2324 1.5603 1.7142 H 0 0 0 0 0 0 -4.4255 0.2113 2.7407 H 0 0 0 0 0 0 -4.9943 3.3439 5.6805 H 0 0 0 0 0 0 1.1372 0.9985 6.8228 H 0 0 0 0 0 0 2.7800 -0.7702 4.2501 H 0 0 0 0 0 0 3.8400 -0.5444 2.4314 H 0 0 0 0 0 0 4.5279 -1.7514 0.3893 H 0 0 0 0 0 0 7.0640 -4.3227 2.7499 H 0 0 0 0 0 0 6.3704 -3.1286 4.8003 H 0 0 0 0 0 0 6.8515 -4.4432 0.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01001388 > 25.8892 > 4.67339e-05 > 1 > ZINC01001388-993 $$$$ ZINC01001474 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7772 2.0714 0.5167 C 0 0 0 0 0 0 -0.7267 3.4771 0.4366 C 0 0 0 0 0 0 0.4528 4.1322 0.0225 C 0 0 0 0 0 0 1.5959 3.3557 -0.2847 C 0 0 0 0 0 0 1.5446 1.9507 -0.2005 C 0 0 0 0 0 0 0.3564 1.2953 0.1845 C 0 0 0 0 0 0 0.3289 -0.2030 0.2802 C 0 0 0 0 0 0 1.3287 -0.8391 0.6052 O 0 0 0 0 0 0 -0.8278 -0.7771 -0.0744 N 0 0 0 0 0 0 -1.0833 -2.2122 -0.0902 C 0 0 0 0 0 0 -0.6669 -2.8196 -1.4453 C 0 0 0 0 0 0 -0.9979 -4.3191 -1.5150 C 0 0 0 0 0 0 -2.4856 -4.5780 -1.2293 C 0 0 0 0 0 0 -2.9007 -3.9786 0.1236 C 0 0 0 0 0 0 -2.5746 -2.4779 0.1928 C 0 0 0 0 0 0 0.4290 5.5537 -0.0150 N 0 0 0 0 0 0 1.2313 6.3980 -0.6906 C 0 0 0 0 0 0 2.2061 6.0602 -1.3565 O 0 0 0 0 0 0 0.9205 7.8553 -0.5335 C 0 0 0 0 0 0 1.9662 8.8006 -0.5025 C 0 0 0 0 0 0 1.6499 10.1659 -0.3818 C 0 0 0 0 0 0 0.2941 10.5353 -0.3109 C 0 0 0 0 0 0 -0.7175 9.6430 -0.3581 N 0 0 0 0 0 0 -0.4034 8.3379 -0.4827 C 0 0 0 0 0 0 3.0245 11.4798 -0.3150 Br 0 0 0 0 0 0 -1.6883 1.5964 0.8501 H 0 0 0 0 0 0 -1.6075 4.0458 0.6972 H 0 0 0 0 0 0 2.5306 3.8119 -0.5752 H 0 0 0 0 0 0 2.4269 1.3697 -0.4320 H 0 0 0 0 0 0 -1.5625 -0.1633 -0.3849 H 0 0 0 0 0 0 -0.4975 -2.6874 0.7006 H 0 0 0 0 0 0 -1.1726 -2.2995 -2.2599 H 0 0 0 0 0 0 0.4032 -2.6764 -1.6053 H 0 0 0 0 0 0 -0.3862 -4.8602 -0.7916 H 0 0 0 0 0 0 -0.7322 -4.7129 -2.4967 H 0 0 0 0 0 0 -2.6847 -5.6505 -1.2384 H 0 0 0 0 0 0 -3.0934 -4.1461 -2.0258 H 0 0 0 0 0 0 -2.3837 -4.5022 0.9293 H 0 0 0 0 0 0 -3.9671 -4.1364 0.2892 H 0 0 0 0 0 0 -2.8432 -2.0926 1.1775 H 0 0 0 0 0 0 -3.1939 -1.9445 -0.5297 H 0 0 0 0 0 0 -0.3247 5.9789 0.4977 H 0 0 0 0 0 0 2.9987 8.4872 -0.5645 H 0 0 0 0 0 0 0.0135 11.5739 -0.2155 H 0 0 0 0 0 0 -1.2436 7.6603 -0.5334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 M END > ZINC01001474 > -12.3165 > 6.68675e-05 > 1 > ZINC01001474-994 $$$$ ZINC01002401 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0035 0.2526 -3.4048 C 0 0 0 0 0 0 2.0257 1.1409 -2.7618 C 0 0 0 0 0 0 1.8539 2.0809 -1.7054 C 0 0 0 0 0 0 3.0927 2.6361 -1.5403 C 0 0 0 0 0 0 3.9308 2.0225 -2.4539 N 0 0 0 0 0 0 3.2739 1.1048 -3.1940 N 0 0 0 0 0 0 5.3523 2.2300 -2.6855 C 0 0 0 0 0 0 5.6373 3.6212 -3.2299 C 0 0 0 0 0 0 5.0304 4.0486 -4.4307 C 0 0 0 0 0 0 5.2879 5.3384 -4.9352 C 0 0 0 0 0 0 6.1555 6.2047 -4.2443 C 0 0 0 0 0 0 6.7666 5.7813 -3.0491 C 0 0 0 0 0 0 6.5102 4.4919 -2.5420 C 0 0 0 0 0 0 6.4021 7.4444 -4.7278 F 0 0 0 0 0 0 3.5647 3.6805 -0.5815 C 0 0 0 0 0 0 0.7024 2.3828 -0.9521 N 0 0 0 0 0 0 -0.1813 1.2628 -0.0012 S 0 0 0 0 0 0 -0.9163 0.4127 -0.9482 O 0 0 0 0 0 0 -0.8684 2.0885 1.0007 O 0 0 0 0 0 0 1.1207 0.3223 0.7909 C 0 0 0 0 0 0 1.4626 -0.9547 0.3083 C 0 0 0 0 0 0 2.5369 -1.6560 0.8911 C 0 0 0 0 0 0 3.2798 -1.0771 1.9440 C 0 0 0 0 0 0 2.9090 0.1982 2.4381 C 0 0 0 0 0 0 1.8325 0.8980 1.8589 C 0 0 0 0 0 0 4.3529 -1.8315 2.4874 N 0 0 0 0 0 0 5.4704 -1.3766 3.0791 C 0 0 0 0 0 0 5.7475 -0.1885 3.2228 O 0 0 0 0 0 0 6.4473 -2.4370 3.5676 C 0 0 0 0 0 0 1.2840 -0.0053 -4.4259 H 0 0 0 0 0 0 0.8830 -0.6740 -2.8460 H 0 0 0 0 0 0 0.0321 0.7454 -3.4450 H 0 0 0 0 0 0 5.8840 2.0608 -1.7487 H 0 0 0 0 0 0 5.7185 1.4864 -3.3954 H 0 0 0 0 0 0 4.3610 3.3867 -4.9632 H 0 0 0 0 0 0 4.8215 5.6668 -5.8522 H 0 0 0 0 0 0 7.4332 6.4504 -2.5254 H 0 0 0 0 0 0 6.9869 4.1784 -1.6244 H 0 0 0 0 0 0 4.4825 3.3679 -0.0838 H 0 0 0 0 0 0 3.7604 4.6187 -1.1009 H 0 0 0 0 0 0 2.8199 3.8718 0.1903 H 0 0 0 0 0 0 0.6401 3.3028 -0.5487 H 0 0 0 0 0 0 0.9069 -1.3817 -0.5135 H 0 0 0 0 0 0 2.7958 -2.6314 0.5053 H 0 0 0 0 0 0 3.4411 0.6555 3.2600 H 0 0 0 0 0 0 1.5542 1.8773 2.2198 H 0 0 0 0 0 0 4.3050 -2.8288 2.3532 H 0 0 0 0 0 0 6.8274 -3.0229 2.7308 H 0 0 0 0 0 0 7.2963 -1.9685 4.0666 H 0 0 0 0 0 0 5.9642 -3.1066 4.2791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01002401 > -30.6175 > 7.19984e-05 > 1 > ZINC01002401-995 $$$$ ZINC01003774 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.4825 -3.9242 -5.8555 C 0 0 0 0 0 0 -1.8067 -3.2896 -5.4270 C 0 0 0 0 0 0 -1.9710 -3.4978 -4.0318 O 0 0 0 0 0 0 -3.1196 -3.0314 -3.4313 C 0 0 0 0 0 0 -3.2765 -3.3056 -2.0591 C 0 0 0 0 0 0 -4.4158 -2.8655 -1.3599 C 0 0 0 0 0 0 -5.4196 -2.1317 -2.0263 C 0 0 0 0 0 0 -5.2759 -1.8652 -3.4028 C 0 0 0 0 0 0 -4.1354 -2.3066 -4.1015 C 0 0 0 0 0 0 -6.5144 -1.6861 -1.3861 N 0 0 0 0 0 0 -6.7127 -1.2524 0.2704 S 0 0 0 0 0 0 -6.6019 -2.5040 1.0338 O 0 0 0 0 0 0 -7.9359 -0.4391 0.2927 O 0 0 0 0 0 0 -5.2963 -0.2048 0.5995 C 0 0 0 0 0 0 -5.2415 1.0813 0.0308 C 0 0 0 0 0 0 -4.1146 1.8964 0.2569 C 0 0 0 0 0 0 -3.0523 1.4333 1.0701 C 0 0 0 0 0 0 -3.1103 0.1345 1.6209 C 0 0 0 0 0 0 -4.2356 -0.6827 1.3930 C 0 0 0 0 0 0 -1.8722 2.1987 1.2758 N 0 0 0 0 0 0 -1.7515 3.4850 1.7122 C 0 0 0 0 0 0 -3.0307 4.4190 2.2655 S 0 0 0 0 0 0 -0.4307 3.8202 1.6311 N 0 0 0 0 0 0 0.2352 4.9525 1.9520 C 0 0 0 0 0 0 -0.2378 5.9795 2.4287 O 0 0 0 0 0 0 1.7340 4.9096 1.6797 C 0 0 0 0 0 0 -0.3120 -3.7899 -6.9236 H 0 0 0 0 0 0 0.3557 -3.4757 -5.3221 H 0 0 0 0 0 0 -0.4782 -4.9943 -5.6469 H 0 0 0 0 0 0 -2.6284 -3.7472 -5.9804 H 0 0 0 0 0 0 -1.7922 -2.2225 -5.6539 H 0 0 0 0 0 0 -2.5155 -3.8686 -1.5391 H 0 0 0 0 0 0 -4.5118 -3.1126 -0.3132 H 0 0 0 0 0 0 -6.0348 -1.3125 -3.9372 H 0 0 0 0 0 0 -4.0645 -2.0750 -5.1528 H 0 0 0 0 0 0 -7.2713 -1.3521 -1.9594 H 0 0 0 0 0 0 -6.0628 1.4316 -0.5771 H 0 0 0 0 0 0 -4.0758 2.8800 -0.1898 H 0 0 0 0 0 0 -2.3017 -0.2409 2.2312 H 0 0 0 0 0 0 -4.2915 -1.6737 1.8196 H 0 0 0 0 0 0 -1.0231 1.6704 1.1670 H 0 0 0 0 0 0 0.1757 3.1180 1.2505 H 0 0 0 0 0 0 2.2091 4.1209 2.2628 H 0 0 0 0 0 0 1.9288 4.7383 0.6212 H 0 0 0 0 0 0 2.1953 5.8581 1.9577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01003774 > -11.7574 > 5.39915e-05 > 1 > ZINC01003774-996 $$$$ ZINC01003784 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.0685 -1.8536 -0.7081 C 0 0 0 0 0 0 1.6557 -1.7750 -1.2737 C 0 0 0 0 0 0 1.2857 -2.6644 -2.0338 O 0 0 0 0 0 0 0.9416 -0.7018 -0.8652 N 0 0 0 0 0 0 -0.3338 -0.2978 -1.1374 C 0 0 0 0 0 0 -1.4720 -1.0385 -2.1224 S 0 0 0 0 0 0 -0.5393 0.8760 -0.4739 N 0 0 0 0 0 0 -1.7329 1.6403 -0.3585 C 0 0 0 0 0 0 -1.6633 3.0278 -0.6110 C 0 0 0 0 0 0 -2.8082 3.8353 -0.4582 C 0 0 0 0 0 0 -4.0205 3.2555 -0.0374 C 0 0 0 0 0 0 -4.0971 1.8775 0.2381 C 0 0 0 0 0 0 -2.9503 1.0722 0.0890 C 0 0 0 0 0 0 -5.4707 4.2845 0.1835 S 0 0 0 0 0 0 -5.2191 5.6077 -0.4044 O 0 0 0 0 0 0 -6.6571 3.4977 -0.1766 O 0 0 0 0 0 0 -5.5253 4.4854 1.8846 N 0 0 2 0 0 0 -4.4730 5.2552 2.5494 C 0 0 0 0 0 0 -4.8971 5.6350 3.9740 C 0 0 0 0 0 0 -3.8106 6.4089 4.6954 C 0 0 0 0 0 0 -2.9322 5.7470 5.5796 C 0 0 0 0 0 0 -1.9205 6.4686 6.2428 C 0 0 0 0 0 0 -1.7824 7.8529 6.0236 C 0 0 0 0 0 0 -2.6568 8.5160 5.1411 C 0 0 0 0 0 0 -3.6692 7.7957 4.4781 C 0 0 0 0 0 0 3.0457 -1.9092 0.3801 H 0 0 0 0 0 0 3.5747 -2.7454 -1.0801 H 0 0 0 0 0 0 3.6533 -0.9848 -1.0096 H 0 0 0 0 0 0 1.4601 -0.1191 -0.2351 H 0 0 0 0 0 0 0.2717 1.3310 -0.0903 H 0 0 0 0 0 0 -0.7392 3.4817 -0.9389 H 0 0 0 0 0 0 -2.7659 4.8955 -0.6628 H 0 0 0 0 0 0 -5.0353 1.4461 0.5556 H 0 0 0 0 0 0 -3.0159 0.0151 0.3061 H 0 0 0 0 0 0 -5.7860 3.6168 2.3464 H 0 0 0 0 0 0 -3.5520 4.6714 2.5650 H 0 0 0 0 0 0 -4.2696 6.1592 1.9723 H 0 0 0 0 0 0 -5.8033 6.2425 3.9456 H 0 0 0 0 0 0 -5.1446 4.7426 4.5502 H 0 0 0 0 0 0 -3.0305 4.6855 5.7556 H 0 0 0 0 0 0 -1.2509 5.9611 6.9220 H 0 0 0 0 0 0 -1.0074 8.4069 6.5336 H 0 0 0 0 0 0 -2.5523 9.5783 4.9733 H 0 0 0 0 0 0 -4.3363 8.3119 3.8019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01003784 > -2.82535 > 0.00015943 > 1 > 17_S_14_18_35 > 17_S_14_18_35 > ZINC01003784-997 $$$$ ZINC01004064 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -7.5270 7.7353 -3.2942 C 0 0 0 0 0 0 -7.2017 8.6201 -2.3394 C 0 0 0 0 0 0 -6.4230 8.2841 -1.0820 C 0 0 0 0 0 0 -5.2246 9.0933 -0.8040 N 0 0 0 0 0 0 -4.3242 9.3548 -1.9399 C 0 0 0 0 0 0 -3.8358 8.1443 -2.7146 C 0 0 0 0 0 0 -3.9523 7.9948 -4.0426 C 0 0 0 0 0 0 -4.5560 9.0494 0.7957 S 0 0 0 0 0 0 -5.6785 8.9487 1.7394 O 0 0 0 0 0 0 -3.5837 10.1478 0.8970 O 0 0 0 0 0 0 -3.6625 7.4952 0.8099 C 0 0 0 0 0 0 -2.2753 7.4831 0.5668 C 0 0 0 0 0 0 -1.5768 6.2591 0.5608 C 0 0 0 0 0 0 -2.2596 5.0497 0.8157 C 0 0 0 0 0 0 -3.6574 5.0705 1.0392 C 0 0 0 0 0 0 -4.3560 6.2940 1.0493 C 0 0 0 0 0 0 -1.5223 3.8367 0.7487 N 0 0 0 0 0 0 -1.4935 2.8043 1.6341 C 0 0 0 0 0 0 -2.2667 2.7594 3.1179 S 0 0 0 0 0 0 -0.7260 1.8166 1.1004 N 0 0 0 0 0 0 -0.3144 0.5898 1.6880 C 0 0 0 0 0 0 0.3251 0.5362 2.9481 C 0 0 0 0 0 0 0.7683 -0.6958 3.4667 C 0 0 0 0 0 0 0.5925 -1.8784 2.7232 C 0 0 0 0 0 0 -0.0222 -1.8270 1.4574 C 0 0 0 0 0 0 -0.4667 -0.5954 0.9379 C 0 0 0 0 0 0 -7.2368 6.6973 -3.2225 H 0 0 0 0 0 0 -8.0897 8.0401 -4.1645 H 0 0 0 0 0 0 -7.5111 9.6507 -2.4422 H 0 0 0 0 0 0 -6.1403 7.2313 -1.1002 H 0 0 0 0 0 0 -7.1169 8.3955 -0.2476 H 0 0 0 0 0 0 -4.8246 10.0409 -2.6240 H 0 0 0 0 0 0 -3.4484 9.8998 -1.5862 H 0 0 0 0 0 0 -3.3571 7.3659 -2.1392 H 0 0 0 0 0 0 -4.4232 8.7517 -4.6533 H 0 0 0 0 0 0 -3.5799 7.1108 -4.5392 H 0 0 0 0 0 0 -1.7574 8.4140 0.3862 H 0 0 0 0 0 0 -0.5124 6.2605 0.3756 H 0 0 0 0 0 0 -4.1995 4.1520 1.2155 H 0 0 0 0 0 0 -5.4191 6.3204 1.2400 H 0 0 0 0 0 0 -0.8450 3.8012 0.0053 H 0 0 0 0 0 0 -0.4998 1.9005 0.1239 H 0 0 0 0 0 0 0.4741 1.4368 3.5267 H 0 0 0 0 0 0 1.2431 -0.7311 4.4365 H 0 0 0 0 0 0 0.9309 -2.8235 3.1235 H 0 0 0 0 0 0 -0.1541 -2.7340 0.8854 H 0 0 0 0 0 0 -0.9370 -0.5724 -0.0342 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01004064 > 7.27093 > 7.49777e-05 > 1 > ZINC01004064-998 $$$$ ZINC01005078 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0843 5.5342 7.1761 C 0 0 0 0 0 0 1.0691 6.7613 6.3788 N 0 0 0 0 0 0 1.1180 6.6752 4.9615 C 0 0 0 0 0 0 1.1013 7.8214 4.2397 C 0 0 0 0 0 0 1.0499 9.1406 4.8679 C 0 0 0 0 0 0 1.0775 10.1931 4.2346 O 0 0 0 0 0 0 0.9910 9.0920 6.2118 N 0 0 0 0 0 0 0.9452 9.9735 6.6934 H 0 0 0 0 0 0 0.9944 7.9819 6.9956 C 0 0 0 0 0 0 0.9358 8.1042 8.2177 O 0 0 0 0 0 0 1.1351 7.4712 2.8922 N 0 0 0 0 0 0 1.1876 6.1169 2.9139 C 0 0 0 0 0 0 1.1823 5.5658 4.1267 N 0 0 0 0 0 0 1.2341 5.3785 1.7433 N 0 0 0 0 0 0 1.2807 3.9421 1.5389 C 0 0 0 0 0 0 1.1503 3.5650 0.0573 C 0 0 0 0 0 0 1.1942 2.0636 -0.1501 C 0 0 0 0 0 0 0.0050 1.3057 -0.0951 C 0 0 0 0 0 0 0.0469 -0.0898 -0.2851 C 0 0 0 0 0 0 1.2752 -0.7320 -0.5292 C 0 0 0 0 0 0 2.4633 0.0206 -0.5825 C 0 0 0 0 0 0 2.4246 1.4162 -0.3929 C 0 0 0 0 0 0 1.3139 -2.0724 -0.7123 F 0 0 0 0 0 0 1.1016 8.3617 1.7375 C 0 0 0 0 0 0 -0.3193 8.7891 1.4036 C 0 0 0 0 0 0 -1.2823 7.8347 1.0071 C 0 0 0 0 0 0 -2.5957 8.2381 0.6982 C 0 0 0 0 0 0 -2.9543 9.5969 0.7826 C 0 0 0 0 0 0 -1.9988 10.5521 1.1783 C 0 0 0 0 0 0 -0.6853 10.1494 1.4873 C 0 0 0 0 0 0 1.9102 5.5506 7.8884 H 0 0 0 0 0 0 0.1545 5.4357 7.7373 H 0 0 0 0 0 0 1.1974 4.6405 6.5622 H 0 0 0 0 0 0 1.2244 5.9207 0.8945 H 0 0 0 0 0 0 0.4789 3.4813 2.1182 H 0 0 0 0 0 0 2.2179 3.5607 1.9468 H 0 0 0 0 0 0 1.9514 4.0250 -0.5229 H 0 0 0 0 0 0 0.2132 3.9486 -0.3489 H 0 0 0 0 0 0 -0.9428 1.7884 0.0954 H 0 0 0 0 0 0 -0.8611 -0.6727 -0.2429 H 0 0 0 0 0 0 3.4029 -0.4782 -0.7680 H 0 0 0 0 0 0 3.3432 1.9837 -0.4324 H 0 0 0 0 0 0 1.7321 9.2286 1.9358 H 0 0 0 0 0 0 1.5432 7.8660 0.8737 H 0 0 0 0 0 0 -1.0269 6.7872 0.9468 H 0 0 0 0 0 0 -3.3307 7.5043 0.4002 H 0 0 0 0 0 0 -3.9626 9.9063 0.5480 H 0 0 0 0 0 0 -2.2735 11.5947 1.2490 H 0 0 0 0 0 0 0.0373 10.8907 1.7993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01005078 > -37.9427 > 6.05142e-05 > 1 > ZINC01005078-999 $$$$ ZINC01005078 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.0826 5.4093 7.0082 C 0 0 0 0 0 0 1.0772 6.6672 6.2539 N 0 0 0 0 0 0 1.1302 6.6670 4.8347 C 0 0 0 0 0 0 1.1227 7.8213 4.1362 C 0 0 0 0 0 0 1.0766 9.1245 4.8640 C 0 0 0 0 0 0 1.1200 10.2052 4.2887 O 0 0 0 0 0 0 1.0070 8.9998 6.2017 N 0 0 0 0 0 0 0.9619 9.8588 6.7280 H 0 0 0 0 0 0 1.0009 7.8558 6.9275 C 0 0 0 0 0 0 0.9329 7.9067 8.1483 O 0 0 0 0 0 0 1.1504 7.5203 2.7977 N 0 0 0 0 0 0 1.1972 6.1752 2.6948 C 0 0 0 0 0 0 1.2378 5.4781 1.5577 N 0 0 0 0 0 0 1.2486 4.0259 1.4445 C 0 0 0 0 0 0 1.2506 3.5592 -0.0176 C 0 0 0 0 0 0 1.2559 2.0467 -0.1098 C 0 0 0 0 0 0 0.0379 1.3343 -0.1526 C 0 0 0 0 0 0 0.0449 -0.0727 -0.2278 C 0 0 0 0 0 0 1.2657 -0.7719 -0.2608 C 0 0 0 0 0 0 2.4816 -0.0645 -0.2214 C 0 0 0 0 0 0 2.4788 1.3424 -0.1463 C 0 0 0 0 0 0 1.2704 -2.1228 -0.3271 F 0 0 0 0 0 0 1.0870 8.4513 1.6564 C 0 0 0 0 0 0 -0.3492 8.8686 1.3963 C 0 0 0 0 0 0 -1.2862 7.9356 0.9000 C 0 0 0 0 0 0 -2.6205 8.3241 0.6715 C 0 0 0 0 0 0 -3.0246 9.6464 0.9355 C 0 0 0 0 0 0 -2.0932 10.5814 1.4250 C 0 0 0 0 0 0 -0.7588 10.1943 1.6531 C 0 0 0 0 0 0 1.8993 5.3994 7.7334 H 0 0 0 0 0 0 0.1502 5.2945 7.5649 H 0 0 0 0 0 0 1.1997 4.5299 6.3762 H 0 0 0 0 0 0 1.2443 5.9655 0.6684 H 0 0 0 0 0 0 0.3732 3.6153 1.9509 H 0 0 0 0 0 0 2.1303 3.6284 1.9506 H 0 0 0 0 0 0 2.1235 3.9473 -0.5455 H 0 0 0 0 0 0 0.3749 3.9410 -0.5456 H 0 0 0 0 0 0 -0.9074 1.8572 -0.1331 H 0 0 0 0 0 0 -0.8841 -0.6230 -0.2639 H 0 0 0 0 0 0 3.4144 -0.6086 -0.2527 H 0 0 0 0 0 0 3.4205 1.8717 -0.1218 H 0 0 0 0 0 0 1.7139 9.3178 1.8728 H 0 0 0 0 0 0 1.5081 7.9822 0.7665 H 0 0 0 0 0 0 -0.9943 6.9190 0.6849 H 0 0 0 0 0 0 -3.3365 7.6118 0.2862 H 0 0 0 0 0 0 -4.0472 9.9469 0.7544 H 0 0 0 0 0 0 -2.4022 11.5991 1.6190 H 0 0 0 0 0 0 -0.0549 10.9266 2.0238 H 0 0 0 0 0 0 1.1827 5.6403 3.9302 N 0 3 0 0 0 0 1.1980 4.6494 4.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01005078 > -17.5614 > 7.4505e-05 > 1 > ZINC01005078-1000 $$$$ ZINC01005678 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.2247 4.4019 0.7323 C 0 0 0 0 0 0 -7.5297 5.4963 -0.1184 O 0 0 0 0 0 0 -6.7082 6.6041 -0.0765 C 0 0 0 0 0 0 -5.6713 6.7729 0.8739 C 0 0 0 0 0 0 -4.8680 7.9268 0.8586 C 0 0 0 0 0 0 -5.0666 8.9237 -0.1158 C 0 0 0 0 0 0 -6.1098 8.7653 -1.0513 C 0 0 0 0 0 0 -6.9368 7.6141 -1.0395 C 0 0 0 0 0 0 -7.9682 7.4072 -1.9331 O 0 0 0 0 0 0 -8.2531 8.4232 -2.8818 C 0 0 0 0 0 0 -4.2157 10.1194 -0.1671 C 0 0 0 0 0 0 -2.7839 10.2594 -0.1765 C 0 0 0 0 0 0 -2.5888 11.6125 -0.2389 C 0 0 0 0 0 0 -3.8273 12.2028 -0.2719 N 0 0 0 0 0 0 -4.0117 13.1971 -0.3206 H 0 0 0 0 0 0 -4.8218 11.3019 -0.2366 N 0 0 0 0 0 0 -1.7046 9.2647 -0.1519 C 0 0 0 0 0 0 -1.9300 8.0087 -0.0280 N 0 0 0 0 0 0 -0.8685 7.1705 -0.0224 N 0 0 0 0 0 0 -0.9621 5.8500 0.1928 C 0 0 0 0 0 0 -2.0235 5.2673 0.4045 O 0 0 0 0 0 0 0.3417 5.1433 0.1165 C 0 0 0 0 0 0 1.5294 5.5980 0.6404 C 0 0 0 0 0 0 2.8680 4.5243 0.3848 S 0 0 0 0 0 0 1.8279 3.3633 -0.4322 C 0 0 0 0 0 0 0.4716 3.8293 -0.4938 C 0 0 0 0 0 0 -0.4550 2.9642 -1.1287 C 0 0 0 0 0 0 -0.0786 1.7200 -1.6690 C 0 0 0 0 0 0 1.2593 1.2981 -1.5930 C 0 0 0 0 0 0 2.2140 2.1220 -0.9723 C 0 0 0 0 0 0 -7.3387 4.6711 1.7830 H 0 0 0 0 0 0 -7.9144 3.5838 0.5256 H 0 0 0 0 0 0 -6.2129 4.0315 0.5602 H 0 0 0 0 0 0 -5.4643 6.0278 1.6258 H 0 0 0 0 0 0 -4.0814 8.0341 1.5905 H 0 0 0 0 0 0 -6.2504 9.5509 -1.7768 H 0 0 0 0 0 0 -8.5153 9.3629 -2.3937 H 0 0 0 0 0 0 -7.4108 8.5863 -3.5554 H 0 0 0 0 0 0 -9.1055 8.1183 -3.4886 H 0 0 0 0 0 0 -1.6802 12.1963 -0.2681 H 0 0 0 0 0 0 -0.6811 9.6319 -0.2402 H 0 0 0 0 0 0 0.0301 7.5761 -0.2242 H 0 0 0 0 0 0 1.6992 6.5135 1.1877 H 0 0 0 0 0 0 -1.4895 3.2716 -1.1892 H 0 0 0 0 0 0 -0.8200 1.0899 -2.1405 H 0 0 0 0 0 0 1.5500 0.3422 -2.0068 H 0 0 0 0 0 0 3.2445 1.8071 -0.9036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01005678 > 22.7724 > 3.82423e-05 > 1 > ZINC01005678-1001 $$$$ ZINC01005678 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.3330 4.4610 0.8707 C 0 0 0 0 0 0 -7.5935 5.5352 -0.0201 O 0 0 0 0 0 0 -6.7421 6.6202 -0.0013 C 0 0 0 0 0 0 -5.7248 6.7992 0.9674 C 0 0 0 0 0 0 -4.8919 7.9311 0.9275 C 0 0 0 0 0 0 -5.0435 8.8983 -0.0842 C 0 0 0 0 0 0 -6.0620 8.7249 -1.0440 C 0 0 0 0 0 0 -6.9154 7.5935 -1.0120 C 0 0 0 0 0 0 -7.9253 7.3739 -1.9266 O 0 0 0 0 0 0 -8.0653 8.2751 -3.0140 C 0 0 0 0 0 0 -4.1774 10.0729 -0.1400 C 0 0 0 0 0 0 -2.8134 10.2422 -0.1783 C 0 0 0 0 0 0 -2.6604 11.6595 -0.2412 C 0 0 0 0 0 0 -3.8119 12.3127 -0.2366 N 0 0 0 0 0 0 -5.7239 11.5285 -0.1395 H 0 0 0 0 0 0 -4.7318 11.3326 -0.1745 N 0 0 0 0 0 0 -1.7238 9.2604 -0.1809 C 0 0 0 0 0 0 -1.9426 8.0038 -0.0449 N 0 0 0 0 0 0 -0.8789 7.1692 -0.0603 N 0 0 0 0 0 0 -0.9665 5.8479 0.1514 C 0 0 0 0 0 0 -2.0257 5.2623 0.3684 O 0 0 0 0 0 0 0.3383 5.1445 0.0620 C 0 0 0 0 0 0 1.5305 5.6044 0.5710 C 0 0 0 0 0 0 2.8695 4.5340 0.3038 S 0 0 0 0 0 0 1.8240 3.3675 -0.4984 C 0 0 0 0 0 0 0.4657 3.8292 -0.5463 C 0 0 0 0 0 0 -0.4651 2.9593 -1.1684 C 0 0 0 0 0 0 -0.0907 1.7147 -1.7094 C 0 0 0 0 0 0 1.2493 1.2973 -1.6470 C 0 0 0 0 0 0 2.2082 2.1260 -1.0392 C 0 0 0 0 0 0 -7.4610 4.7659 1.9100 H 0 0 0 0 0 0 -8.0388 3.6539 0.6756 H 0 0 0 0 0 0 -6.3277 4.0604 0.7313 H 0 0 0 0 0 0 -5.5552 6.0781 1.7516 H 0 0 0 0 0 0 -4.1160 8.0444 1.6706 H 0 0 0 0 0 0 -6.1626 9.4742 -1.8129 H 0 0 0 0 0 0 -8.3195 9.2783 -2.6700 H 0 0 0 0 0 0 -7.1578 8.3164 -3.6179 H 0 0 0 0 0 0 -8.8745 7.9341 -3.6596 H 0 0 0 0 0 0 -1.7458 12.2330 -0.2909 H 0 0 0 0 0 0 -0.7062 9.6365 -0.2979 H 0 0 0 0 0 0 0.0159 7.5798 -0.2703 H 0 0 0 0 0 0 1.7044 6.5225 1.1130 H 0 0 0 0 0 0 -1.5010 3.2632 -1.2185 H 0 0 0 0 0 0 -0.8349 1.0809 -2.1711 H 0 0 0 0 0 0 1.5388 0.3412 -2.0615 H 0 0 0 0 0 0 3.2404 1.8148 -0.9811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01005678 > 19.8064 > 0.000102586 > 1 > ZINC01005678-1002 $$$$ ZINC01006523 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7423 5.3288 -6.8819 C 0 0 0 0 0 0 -1.8871 4.7232 -6.2986 O 0 0 0 0 0 0 -2.0829 4.8757 -4.9442 C 0 0 0 0 0 0 -3.2218 4.2519 -4.3926 C 0 0 0 0 0 0 -3.4987 4.3449 -3.0141 C 0 0 0 0 0 0 -2.6309 5.0719 -2.1794 C 0 0 0 0 0 0 -1.4952 5.7094 -2.7136 C 0 0 0 0 0 0 -1.2184 5.6092 -4.0914 C 0 0 0 0 0 0 -2.9597 5.1456 -0.4181 S 0 0 0 0 0 0 -4.4118 5.1555 -0.1944 O 0 0 0 0 0 0 -2.0736 6.1291 0.2211 O 0 0 0 0 0 0 -2.4444 3.6071 0.1532 N 0 0 0 0 0 0 -1.3285 2.9234 -0.1556 C 0 0 0 0 0 0 -0.1251 3.5856 -0.4769 C 0 0 0 0 0 0 1.0269 2.8572 -0.8368 C 0 0 0 0 0 0 0.9745 1.4448 -0.8614 C 0 0 0 0 0 0 -0.2171 0.7772 -0.5158 C 0 0 0 0 0 0 -1.3659 1.5119 -0.1650 C 0 0 0 0 0 0 -2.8230 0.6694 0.2293 Cl 0 0 0 0 0 0 2.2654 3.5977 -1.2427 C 0 0 0 0 0 0 2.1919 4.6605 -1.8556 O 0 0 0 0 0 0 3.4196 3.0457 -0.8486 N 0 0 0 0 0 0 4.7435 3.6019 -1.1000 C 0 0 0 0 0 0 5.2661 3.1511 -2.4794 C 0 0 0 0 0 0 6.6929 3.6630 -2.7349 C 0 0 0 0 0 0 7.6519 3.2305 -1.6145 C 0 0 0 0 0 0 7.1355 3.6839 -0.2399 C 0 0 0 0 0 0 5.7104 3.1687 0.0188 C 0 0 0 0 0 0 -0.7267 5.1139 -7.9503 H 0 0 0 0 0 0 -0.7613 6.4131 -6.7645 H 0 0 0 0 0 0 0.1799 4.9343 -6.4531 H 0 0 0 0 0 0 -3.8861 3.6935 -5.0362 H 0 0 0 0 0 0 -4.3676 3.8621 -2.5911 H 0 0 0 0 0 0 -0.8326 6.2626 -2.0634 H 0 0 0 0 0 0 -0.3329 6.1008 -4.4649 H 0 0 0 0 0 0 -3.2129 3.0356 0.4705 H 0 0 0 0 0 0 -0.0704 4.6648 -0.4545 H 0 0 0 0 0 0 1.8367 0.8661 -1.1607 H 0 0 0 0 0 0 -0.2588 -0.3020 -0.5350 H 0 0 0 0 0 0 3.3609 2.2008 -0.3044 H 0 0 0 0 0 0 4.6792 4.6929 -1.0894 H 0 0 0 0 0 0 5.2559 2.0623 -2.5459 H 0 0 0 0 0 0 4.6042 3.5150 -3.2671 H 0 0 0 0 0 0 6.6811 4.7516 -2.8068 H 0 0 0 0 0 0 7.0531 3.2959 -3.6966 H 0 0 0 0 0 0 8.6448 3.6450 -1.7944 H 0 0 0 0 0 0 7.7655 2.1455 -1.6260 H 0 0 0 0 0 0 7.1452 4.7736 -0.1868 H 0 0 0 0 0 0 7.8069 3.3323 0.5445 H 0 0 0 0 0 0 5.3591 3.5410 0.9824 H 0 0 0 0 0 0 5.7327 2.0807 0.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01006523 > -22.2804 > 8.04926e-05 > 1 > ZINC01006523-1003 $$$$ ZINC01006524 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.2449 -0.3392 -1.4944 C 0 0 0 0 0 0 -2.6002 0.7132 -0.4572 C 0 0 0 0 0 0 -3.9097 1.2384 -0.4370 C 0 0 0 0 0 0 -4.2713 2.2161 0.5074 C 0 0 0 0 0 0 -3.3241 2.6715 1.4413 C 0 0 0 0 0 0 -2.0160 2.1528 1.4296 C 0 0 0 0 0 0 -1.6381 1.1762 0.4757 C 0 0 0 0 0 0 -0.3374 0.6021 0.4361 N 0 0 0 0 0 0 0.8171 1.0622 0.9447 C 0 0 0 0 0 0 0.9727 2.1543 1.4878 O 0 0 0 0 0 0 1.9950 0.1605 0.7229 C 0 0 0 0 0 0 1.8827 -1.2419 0.8635 C 0 0 0 0 0 0 3.0159 -2.0609 0.6909 C 0 0 0 0 0 0 4.2681 -1.4877 0.3982 C 0 0 0 0 0 0 4.3943 -0.0868 0.2740 C 0 0 0 0 0 0 3.2510 0.7263 0.4223 C 0 0 0 0 0 0 5.6044 0.4425 0.0222 N 0 0 0 0 0 0 6.2364 1.9701 0.4982 S 0 0 0 0 0 0 7.6944 1.8079 0.4170 O 0 0 0 0 0 0 5.5245 2.9689 -0.3119 O 0 0 0 0 0 0 5.7493 2.1097 2.2184 C 0 0 0 0 0 0 4.6542 2.9170 2.5797 C 0 0 0 0 0 0 4.2489 2.9861 3.9273 C 0 0 0 0 0 0 4.9440 2.2522 4.9228 C 0 0 0 0 0 0 6.0455 1.4565 4.5434 C 0 0 0 0 0 0 6.4501 1.3802 3.1958 C 0 0 0 0 0 0 4.6147 2.2584 6.2598 O 0 0 0 0 0 0 3.5023 3.0396 6.6718 C 0 0 0 0 0 0 5.6477 -2.5134 0.2161 Cl 0 0 0 0 0 0 -1.9811 -1.2798 -1.0108 H 0 0 0 0 0 0 -3.0819 -0.5331 -2.1659 H 0 0 0 0 0 0 -1.4034 -0.0070 -2.1034 H 0 0 0 0 0 0 -4.6476 0.8959 -1.1481 H 0 0 0 0 0 0 -5.2753 2.6156 0.5167 H 0 0 0 0 0 0 -3.5995 3.4194 2.1707 H 0 0 0 0 0 0 -1.3199 2.5175 2.1700 H 0 0 0 0 0 0 -0.2533 -0.2471 -0.0955 H 0 0 0 0 0 0 0.9373 -1.6972 1.1232 H 0 0 0 0 0 0 2.9320 -3.1324 0.7999 H 0 0 0 0 0 0 3.3231 1.7988 0.3095 H 0 0 0 0 0 0 6.3287 -0.2334 -0.1685 H 0 0 0 0 0 0 4.1204 3.4713 1.8210 H 0 0 0 0 0 0 3.3984 3.6060 4.1670 H 0 0 0 0 0 0 6.5812 0.8968 5.2963 H 0 0 0 0 0 0 7.2900 0.7663 2.9048 H 0 0 0 0 0 0 3.3687 2.9356 7.7485 H 0 0 0 0 0 0 3.6582 4.0983 6.4602 H 0 0 0 0 0 0 2.5810 2.7063 6.1920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01006524 > -18.1023 > 7.30313e-05 > 1 > ZINC01006524-1004 $$$$ ZINC01006531 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.1611 -1.2305 -1.2905 C 0 0 0 0 0 0 2.2710 0.2126 -0.7665 C 0 0 0 0 0 0 3.6583 0.7950 -1.0705 C 0 0 0 0 0 0 1.1633 1.1252 -1.3264 C 0 0 0 0 0 0 -0.1595 0.6150 -0.9982 N 0 0 0 0 0 0 -1.3000 1.1984 -1.3788 C 0 0 0 0 0 0 -1.3434 2.2453 -2.0208 O 0 0 0 0 0 0 -2.5561 0.5228 -0.9173 C 0 0 0 0 0 0 -2.6638 -0.8865 -0.8894 C 0 0 0 0 0 0 -3.8708 -1.4937 -0.4903 C 0 0 0 0 0 0 -4.9805 -0.7023 -0.1373 C 0 0 0 0 0 0 -4.8883 0.7062 -0.1797 C 0 0 0 0 0 0 -3.6693 1.3086 -0.5555 C 0 0 0 0 0 0 -5.9680 1.4436 0.1339 N 0 0 0 0 0 0 -6.4396 2.9808 -0.4772 S 0 0 0 0 0 0 -7.8825 3.0573 -0.2112 O 0 0 0 0 0 0 -5.4961 3.9494 0.0992 O 0 0 0 0 0 0 -6.1689 2.8320 -2.2436 C 0 0 0 0 0 0 -5.0253 3.4024 -2.8339 C 0 0 0 0 0 0 -4.7965 3.2440 -4.2151 C 0 0 0 0 0 0 -5.7169 2.5189 -5.0151 C 0 0 0 0 0 0 -6.8623 1.9625 -4.4077 C 0 0 0 0 0 0 -7.0916 2.1139 -3.0256 C 0 0 0 0 0 0 -5.5706 2.3127 -6.3686 O 0 0 0 0 0 0 -4.4223 2.8515 -7.0077 C 0 0 0 0 0 0 -6.4579 -1.4720 0.3244 Cl 0 0 0 0 0 0 2.9657 -1.8524 -0.8965 H 0 0 0 0 0 0 1.2223 -1.7014 -0.9996 H 0 0 0 0 0 0 2.2242 -1.2613 -2.3789 H 0 0 0 0 0 0 2.1661 0.1819 0.3195 H 0 0 0 0 0 0 3.7623 1.8007 -0.6614 H 0 0 0 0 0 0 4.4487 0.1832 -0.6343 H 0 0 0 0 0 0 3.8392 0.8544 -2.1445 H 0 0 0 0 0 0 1.2551 1.2144 -2.4108 H 0 0 0 0 0 0 1.2631 2.1341 -0.9205 H 0 0 0 0 0 0 -0.2204 -0.2123 -0.4280 H 0 0 0 0 0 0 -1.8325 -1.5089 -1.1883 H 0 0 0 0 0 0 -3.9547 -2.5704 -0.4692 H 0 0 0 0 0 0 -3.5722 2.3848 -0.5734 H 0 0 0 0 0 0 -6.7486 0.9142 0.4920 H 0 0 0 0 0 0 -4.3207 3.9493 -2.2239 H 0 0 0 0 0 0 -3.9041 3.6852 -4.6323 H 0 0 0 0 0 0 -7.5689 1.4109 -5.0108 H 0 0 0 0 0 0 -7.9658 1.6830 -2.5599 H 0 0 0 0 0 0 -4.4498 2.6007 -8.0680 H 0 0 0 0 0 0 -4.3944 3.9390 -6.9272 H 0 0 0 0 0 0 -3.5030 2.4342 -6.5943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01006531 > -31.5081 > 9.15879e-05 > 1 > ZINC01006531-1005 $$$$ ZINC01007136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7137 6.1635 -0.7600 C 0 0 0 0 0 0 -4.4645 5.3115 -0.9968 C 0 0 0 0 0 0 -3.3221 6.0930 -0.7011 O 0 0 0 0 0 0 -2.0951 5.6223 -0.9844 C 0 0 0 0 0 0 -1.8867 4.5049 -1.4617 O 0 0 0 0 0 0 -1.0059 6.5865 -0.6565 C 0 0 0 0 0 0 -1.1050 7.9354 -0.8130 C 0 0 0 0 0 0 -0.0193 8.7561 -0.4846 N 0 0 0 0 0 0 1.1232 8.2972 -0.0881 C 0 0 0 0 0 0 1.3780 6.9295 0.0623 N 0 0 0 0 0 0 0.2740 5.9570 -0.0983 C 0 0 1 0 0 0 0.6176 5.2667 -0.8713 H 0 0 0 0 0 0 0.0249 5.1385 1.1714 C 0 0 0 0 0 0 -0.3578 5.7893 2.3644 C 0 0 0 0 0 0 -0.5929 5.0414 3.5323 C 0 0 0 0 0 0 -0.4457 3.6436 3.5075 C 0 0 0 0 0 0 -0.0659 2.9738 2.3286 C 0 0 0 0 0 0 0.1685 3.7338 1.1563 C 0 0 0 0 0 0 0.0486 1.6010 2.4087 O 0 0 0 0 0 0 0.4457 0.9009 1.2386 C 0 0 0 0 0 0 -0.6703 2.9062 4.6285 O 0 0 0 0 0 0 2.6206 6.5833 0.4594 C 0 0 0 0 0 0 3.0212 5.4272 0.5885 O 0 0 0 0 0 0 3.5537 7.7518 0.7263 C 0 0 0 0 0 0 2.6078 9.2257 0.3530 S 0 0 0 0 0 0 -2.2377 8.6481 -1.4376 C 0 0 0 0 0 0 -2.6320 8.3569 -2.7620 C 0 0 0 0 0 0 -3.7173 9.0428 -3.3416 C 0 0 0 0 0 0 -4.4039 10.0272 -2.6040 C 0 0 0 0 0 0 -4.0019 10.3305 -1.2884 C 0 0 0 0 0 0 -2.9170 9.6450 -0.7071 C 0 0 0 0 0 0 -6.6184 5.5990 -0.9850 H 0 0 0 0 0 0 -5.7715 6.4922 0.2778 H 0 0 0 0 0 0 -5.7044 7.0519 -1.3925 H 0 0 0 0 0 0 -4.4321 4.9773 -2.0350 H 0 0 0 0 0 0 -4.4789 4.4236 -0.3632 H 0 0 0 0 0 0 -0.4782 6.8627 2.3872 H 0 0 0 0 0 0 -0.8874 5.5357 4.4463 H 0 0 0 0 0 0 0.4602 3.2581 0.2328 H 0 0 0 0 0 0 0.4991 -0.1656 1.4569 H 0 0 0 0 0 0 1.4334 1.2179 0.9005 H 0 0 0 0 0 0 -0.2738 1.0361 0.4298 H 0 0 0 0 0 0 -0.5141 1.9968 4.4112 H 0 0 0 0 0 0 4.4349 7.6878 0.0885 H 0 0 0 0 0 0 3.8691 7.7514 1.7694 H 0 0 0 0 0 0 -2.1056 7.6064 -3.3335 H 0 0 0 0 0 0 -4.0210 8.8158 -4.3532 H 0 0 0 0 0 0 -5.2351 10.5546 -3.0495 H 0 0 0 0 0 0 -4.5232 11.0904 -0.7248 H 0 0 0 0 0 0 -2.6063 9.8792 0.3007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01007136 > 11_S_10_6_13_12 > 10.3103 > 8.33643e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC01007136-1006 $$$$ ZINC01009905 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9101 -1.7280 0.6466 C 0 0 0 0 0 0 2.4080 -1.4397 0.6686 C 0 0 0 0 0 0 2.2106 -0.0723 0.3393 O 0 0 0 0 0 0 0.9220 0.4141 0.3149 C 0 0 0 0 0 0 0.7622 1.7786 0.0082 C 0 0 0 0 0 0 -0.5170 2.3639 -0.0393 C 0 0 0 0 0 0 -1.6674 1.5931 0.2269 C 0 0 0 0 0 0 -1.5140 0.2180 0.5239 C 0 0 0 0 0 0 -0.2326 -0.3646 0.5712 C 0 0 0 0 0 0 -2.9255 2.2507 0.1419 N 0 0 0 0 0 0 -4.1236 1.8666 0.6174 C 0 0 0 0 0 0 -4.3207 0.8439 1.2687 O 0 0 0 0 0 0 -5.2909 2.8105 0.3321 C 0 0 0 0 0 0 -6.5571 2.0683 -0.1535 C 0 0 1 0 0 0 -6.6872 1.1212 0.3725 H 0 0 0 0 0 0 -7.8368 2.8909 0.0957 C 0 0 0 0 0 0 -8.1233 3.2571 1.2338 O 0 0 0 0 0 0 -8.5837 3.1651 -1.0407 N 0 0 0 0 0 0 -8.0288 2.6375 -2.0739 C 0 0 0 0 0 0 -6.5063 1.7333 -1.9164 S 0 0 0 0 0 0 -8.4843 2.6919 -3.3808 N 0 0 0 0 0 0 -9.5215 3.3055 -3.9861 C 0 0 0 0 0 0 -10.7614 3.4972 -3.3347 C 0 0 0 0 0 0 -11.8281 4.1276 -4.0037 C 0 0 0 0 0 0 -11.6671 4.5680 -5.3309 C 0 0 0 0 0 0 -10.4371 4.3758 -5.9880 C 0 0 0 0 0 0 -9.3697 3.7453 -5.3190 C 0 0 0 0 0 0 4.3305 -1.5292 -0.3394 H 0 0 0 0 0 0 4.4370 -1.1031 1.3678 H 0 0 0 0 0 0 4.1117 -2.7701 0.8943 H 0 0 0 0 0 0 2.0078 -1.6546 1.6607 H 0 0 0 0 0 0 1.9007 -2.0822 -0.0528 H 0 0 0 0 0 0 1.6357 2.3816 -0.1917 H 0 0 0 0 0 0 -0.5998 3.4141 -0.2765 H 0 0 0 0 0 0 -2.3657 -0.4173 0.7137 H 0 0 0 0 0 0 -0.1663 -1.4156 0.8052 H 0 0 0 0 0 0 -2.9094 3.1512 -0.3083 H 0 0 0 0 0 0 -5.4939 3.3335 1.2676 H 0 0 0 0 0 0 -5.0064 3.5773 -0.3890 H 0 0 0 0 0 0 -7.8683 2.2826 -4.0648 H 0 0 0 0 0 0 -10.9058 3.1623 -2.3174 H 0 0 0 0 0 0 -12.7701 4.2722 -3.4950 H 0 0 0 0 0 0 -12.4860 5.0527 -5.8429 H 0 0 0 0 0 0 -10.3121 4.7141 -7.0062 H 0 0 0 0 0 0 -8.4338 3.6128 -5.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01009905 > 14_S_20_16_13_15 > -11.257 > 0.000103152 > 1 > 14_S_20_16_13_15 > 14_S_20_16_13_15 > ZINC01009905-1007 $$$$ ZINC01009906 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.8603 -3.5296 3.4368 C 0 0 0 0 0 0 10.6154 -2.6667 3.6497 C 0 0 0 0 0 0 9.9569 -2.5174 2.4006 O 0 0 0 0 0 0 8.8078 -1.7590 2.3521 C 0 0 0 0 0 0 8.1924 -1.6142 1.0943 C 0 0 0 0 0 0 7.0146 -0.8577 0.9457 C 0 0 0 0 0 0 6.4300 -0.2206 2.0654 C 0 0 0 0 0 0 7.0372 -0.3735 3.3292 C 0 0 0 0 0 0 8.2160 -1.1304 3.4746 C 0 0 0 0 0 0 5.2315 0.5423 2.0054 N 0 0 0 0 0 0 4.6335 1.1066 0.9409 C 0 0 0 0 0 0 5.0781 1.0808 -0.2038 O 0 0 0 0 0 0 3.3279 1.8492 1.2218 C 0 0 0 0 0 0 2.2200 1.5223 0.1947 C 0 0 2 0 0 0 2.6289 1.4301 -0.8126 H 0 0 0 0 0 0 1.1461 2.6268 0.1365 C 0 0 0 0 0 0 1.4655 3.7852 -0.1240 O 0 0 0 0 0 0 -0.1458 2.1984 0.4049 N 0 0 0 0 0 0 -0.1540 0.9333 0.6354 C 0 0 0 0 0 0 1.3582 -0.0002 0.5969 S 0 0 0 0 0 0 -1.2574 0.1496 0.9295 N 0 0 0 0 0 0 -2.5806 0.3939 1.0182 C 0 0 0 0 0 0 -3.0827 1.6268 1.4937 C 0 0 0 0 0 0 -4.4712 1.8415 1.5895 C 0 0 0 0 0 0 -5.3699 0.8248 1.2154 C 0 0 0 0 0 0 -4.8772 -0.4073 0.7457 C 0 0 0 0 0 0 -3.4884 -0.6225 0.6495 C 0 0 0 0 0 0 11.5913 -4.5126 3.0496 H 0 0 0 0 0 0 12.5397 -3.0633 2.7229 H 0 0 0 0 0 0 12.4018 -3.6730 4.3717 H 0 0 0 0 0 0 10.9077 -1.6927 4.0453 H 0 0 0 0 0 0 9.9553 -3.1476 4.3732 H 0 0 0 0 0 0 8.6301 -2.0924 0.2304 H 0 0 0 0 0 0 6.5762 -0.7885 -0.0384 H 0 0 0 0 0 0 6.6092 0.0948 4.2032 H 0 0 0 0 0 0 8.6471 -1.2138 4.4600 H 0 0 0 0 0 0 4.7864 0.7151 2.8917 H 0 0 0 0 0 0 3.5706 2.9123 1.1913 H 0 0 0 0 0 0 2.9730 1.6470 2.2327 H 0 0 0 0 0 0 -1.0784 -0.8414 0.9615 H 0 0 0 0 0 0 -2.4083 2.4184 1.7875 H 0 0 0 0 0 0 -4.8443 2.7892 1.9494 H 0 0 0 0 0 0 -6.4352 0.9913 1.2872 H 0 0 0 0 0 0 -5.5659 -1.1876 0.4561 H 0 0 0 0 0 0 -3.1336 -1.5738 0.2808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01009906 > 14_R_20_16_13_15 > -10.9166 > 6.9321e-05 > 1 > 14_R_20_16_13_15 > 14_R_20_16_13_15 > ZINC01009906-1008 $$$$ ZINC01012736 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2810 -2.2693 -0.3981 C 0 0 0 0 0 0 -5.1268 -2.9383 0.0866 O 0 0 0 0 0 0 -3.9018 -2.3186 -0.0457 C 0 0 0 0 0 0 -3.7273 -1.0281 -0.6061 C 0 0 0 0 0 0 -2.4429 -0.4568 -0.7049 C 0 0 0 0 0 0 -1.3094 -1.1607 -0.2386 C 0 0 0 0 0 0 -1.4804 -2.4517 0.3018 C 0 0 0 0 0 0 -2.7624 -3.0226 0.4037 C 0 0 0 0 0 0 -2.9433 -4.7617 1.1586 Br 0 0 0 0 0 0 0.0696 -0.5802 -0.3509 C 0 0 0 0 0 0 1.0354 -1.3101 -0.5590 O 0 0 0 0 0 0 0.1396 0.7408 -0.1149 N 0 0 0 0 0 0 1.2714 1.6004 -0.1643 C 0 0 0 0 0 0 2.4356 1.3056 -0.9093 C 0 0 0 0 0 0 3.5092 2.2131 -0.9378 C 0 0 0 0 0 0 3.4325 3.4340 -0.2282 C 0 0 0 0 0 0 2.2748 3.7419 0.5197 C 0 0 0 0 0 0 1.1963 2.8219 0.5380 C 0 0 0 0 0 0 2.2706 4.9474 1.1950 O 0 0 0 0 0 0 1.1404 5.2737 1.9905 C 0 0 0 0 0 0 4.4685 4.4038 -0.1958 N 0 0 0 0 0 0 5.6166 4.4857 -0.8833 C 0 0 0 0 0 0 6.0016 3.6739 -1.7231 O 0 0 0 0 0 0 6.4325 5.6742 -0.5639 C 0 0 0 0 0 0 7.6420 6.0807 -1.0580 C 0 0 0 0 0 0 7.9656 7.2993 -0.3980 C 0 0 0 0 0 0 6.9284 7.5514 0.4543 C 0 0 0 0 0 0 5.9856 6.5725 0.3664 O 0 0 0 0 0 0 -7.1557 -2.8982 -0.2325 H 0 0 0 0 0 0 -6.4478 -1.3287 0.1284 H 0 0 0 0 0 0 -6.2113 -2.0785 -1.4699 H 0 0 0 0 0 0 -4.5656 -0.4574 -0.9747 H 0 0 0 0 0 0 -2.3379 0.5185 -1.1587 H 0 0 0 0 0 0 -0.6220 -3.0127 0.6439 H 0 0 0 0 0 0 -0.7270 1.1571 0.1820 H 0 0 0 0 0 0 2.5286 0.3896 -1.4744 H 0 0 0 0 0 0 4.3817 1.9429 -1.5125 H 0 0 0 0 0 0 0.3007 3.0379 1.0984 H 0 0 0 0 0 0 0.2369 5.3561 1.3849 H 0 0 0 0 0 0 0.9825 4.5384 2.7807 H 0 0 0 0 0 0 1.3044 6.2394 2.4686 H 0 0 0 0 0 0 4.2995 5.1806 0.4272 H 0 0 0 0 0 0 8.2154 5.5524 -1.8065 H 0 0 0 0 0 0 8.8455 7.9124 -0.5303 H 0 0 0 0 0 0 6.7120 8.3418 1.1592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01012736 > 14.1908 > 0.000143878 > 1 > ZINC01012736-1009 $$$$ ZINC01013264 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3318 0.9738 -1.2052 C 0 0 0 0 0 0 0.9305 1.5958 -1.1449 C 0 0 0 0 0 0 1.0992 2.8005 -0.4212 C 0 0 0 0 0 0 -0.0193 3.3789 0.2158 C 0 0 0 0 0 0 -1.2804 2.7538 0.1570 C 0 0 0 0 0 0 -1.4430 1.5367 -0.5432 C 0 0 0 0 0 0 -2.7833 0.8665 -0.6320 C 0 0 0 0 0 0 -3.1248 0.2494 -1.6386 O 0 0 0 0 0 0 -3.5392 0.9504 0.4665 N 0 0 0 0 0 0 -4.9025 0.4542 0.5754 C 0 0 0 0 0 0 -5.8857 1.5555 0.1605 C 0 0 1 0 0 0 -5.7001 1.8685 -0.8695 H 0 0 0 0 0 0 -7.3580 1.1894 0.3326 C 0 0 0 0 0 0 -8.0359 2.5296 0.5883 C 0 0 0 0 0 0 -6.8766 3.5054 0.8076 C 0 0 0 0 0 0 -5.7441 2.6757 1.0204 O 0 0 0 0 0 0 2.3343 3.4993 -0.3379 N 0 0 0 0 0 0 3.5811 3.0293 -0.5260 C 0 0 0 0 0 0 3.8647 1.8451 -0.6865 O 0 0 0 0 0 0 4.6807 4.0402 -0.4098 C 0 0 0 0 0 0 5.9189 3.6755 0.1576 C 0 0 0 0 0 0 6.9454 4.6344 0.2318 C 0 0 0 0 0 0 6.6974 5.9214 -0.2800 C 0 0 0 0 0 0 5.5237 6.2787 -0.8422 N 0 0 0 0 0 0 4.5495 5.3494 -0.9172 C 0 0 0 0 0 0 8.6274 4.1995 1.0078 Br 0 0 0 0 0 0 -0.4492 0.0565 -1.7655 H 0 0 0 0 0 0 1.7525 1.1339 -1.6720 H 0 0 0 0 0 0 0.0772 4.3084 0.7578 H 0 0 0 0 0 0 -2.1244 3.2243 0.6412 H 0 0 0 0 0 0 -3.1804 1.4817 1.2429 H 0 0 0 0 0 0 -5.0439 -0.4368 -0.0396 H 0 0 0 0 0 0 -5.0812 0.1549 1.6083 H 0 0 0 0 0 0 -7.7588 0.6681 -0.5373 H 0 0 0 0 0 0 -7.4902 0.5430 1.2012 H 0 0 0 0 0 0 -8.6531 2.8429 -0.2545 H 0 0 0 0 0 0 -8.6759 2.4730 1.4695 H 0 0 0 0 0 0 -6.7129 4.1149 -0.0827 H 0 0 0 0 0 0 -7.0435 4.1751 1.6518 H 0 0 0 0 0 0 2.2620 4.4639 -0.0609 H 0 0 0 0 0 0 6.0819 2.6770 0.5377 H 0 0 0 0 0 0 7.4609 6.6842 -0.2379 H 0 0 0 0 0 0 3.6332 5.6726 -1.3898 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01013264 > 11_R_16_10_13_12 > -15.2272 > 0.000125274 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC01013264-1010 $$$$ ZINC01018145 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8681 0.0671 -0.3199 C 0 0 0 0 0 0 -0.5896 1.5702 -0.2242 C 0 0 0 0 0 0 -1.2736 2.0929 0.9099 O 0 0 0 0 0 0 -1.1490 3.4393 1.1807 C 0 0 0 0 0 0 -1.7970 3.9740 2.2873 C 0 0 0 0 0 0 -1.6414 5.3496 2.5199 C 0 0 0 0 0 0 -0.8874 6.0948 1.6887 N 0 0 0 0 0 0 -0.3006 5.4971 0.6566 C 0 0 0 0 0 0 -0.4069 4.2053 0.3680 N 0 0 0 0 0 0 0.5297 6.3363 -0.2418 C 0 0 0 0 0 0 0.8214 7.6837 0.0856 C 0 0 0 0 0 0 1.6097 8.4803 -0.7688 C 0 0 0 0 0 0 2.1186 7.9406 -1.9644 C 0 0 0 0 0 0 1.8400 6.6038 -2.3039 C 0 0 0 0 0 0 1.0521 5.8082 -1.4483 C 0 0 0 0 0 0 -2.2761 5.9503 3.6535 N 0 0 0 0 0 0 -2.5867 7.2945 3.9233 C 0 0 0 0 0 0 -3.1960 7.3192 5.1516 C 0 0 0 0 0 0 -3.1922 5.9634 5.5768 C 0 0 0 0 0 0 -2.6610 5.1493 4.6865 N 0 0 0 0 0 0 -3.8712 5.3518 7.0884 S 0 0 0 0 0 0 -3.5051 3.5772 7.0976 C 0 0 0 0 0 0 -3.7132 8.5113 5.9073 C 0 0 0 0 0 0 -3.6040 8.6253 7.1216 O 0 0 0 0 0 0 -4.3314 9.4438 5.1886 N 0 0 0 0 0 0 -2.2919 8.3228 3.0241 N 0 0 0 0 0 0 -1.9354 -0.1264 -0.4286 H 0 0 0 0 0 0 -0.3589 -0.3695 -1.1792 H 0 0 0 0 0 0 -0.5220 -0.4519 0.5741 H 0 0 0 0 0 0 0.4842 1.7413 -0.1307 H 0 0 0 0 0 0 -0.9302 2.0672 -1.1341 H 0 0 0 0 0 0 -2.3903 3.3497 2.9381 H 0 0 0 0 0 0 0.4456 8.1136 1.0020 H 0 0 0 0 0 0 1.8256 9.5057 -0.5048 H 0 0 0 0 0 0 2.7238 8.5506 -2.6198 H 0 0 0 0 0 0 2.2306 6.1863 -3.2208 H 0 0 0 0 0 0 0.8476 4.7839 -1.7247 H 0 0 0 0 0 0 -3.9718 3.0903 6.2413 H 0 0 0 0 0 0 -2.4286 3.4144 7.0441 H 0 0 0 0 0 0 -3.8831 3.1174 8.0102 H 0 0 0 0 0 0 -4.4227 9.3274 4.1910 H 0 0 0 0 0 0 -4.7152 10.2380 5.6750 H 0 0 0 0 0 0 -1.6904 8.0376 2.2536 H 0 0 0 0 0 0 -2.1408 9.2721 3.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01018145 > -70.3989 > 0.000131523 > 1 > ZINC01018145-1011 $$$$ ZINC01019425 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3562 15.5910 -1.5555 C 0 0 0 0 0 0 -0.4913 14.9611 -0.4630 C 0 0 0 0 0 0 -1.2737 15.8080 0.3482 C 0 0 0 0 0 0 -2.0841 15.2723 1.3624 C 0 0 0 0 0 0 -2.1196 13.8842 1.5744 C 0 0 0 0 0 0 -1.3327 13.0173 0.7802 C 0 0 0 0 0 0 -0.5139 13.5573 -0.2473 C 0 0 0 0 0 0 0.3299 12.6184 -1.1059 C 0 0 0 0 0 0 -1.3644 11.6039 0.9385 N 0 0 0 0 0 0 -1.7221 10.8547 1.9956 C 0 0 0 0 0 0 -2.1207 11.3025 3.0677 O 0 0 0 0 0 0 -1.6091 9.3401 1.8212 C 0 0 0 0 0 0 -0.6358 8.8089 0.3668 S 0 0 0 0 0 0 -0.7300 7.0610 0.5901 C 0 0 0 0 0 0 -1.4758 6.4567 1.5140 N 0 0 0 0 0 0 -1.2641 5.1107 1.3328 N 0 0 0 0 0 0 -0.4156 5.0032 0.3051 C 0 0 0 0 0 0 -0.0377 6.2051 -0.1865 N 0 0 0 0 0 0 0.8861 6.5111 -1.2675 C 0 0 0 0 0 0 0.0345 3.7072 -0.1923 C 0 0 0 0 0 0 -0.0219 3.4006 -1.5696 C 0 0 0 0 0 0 0.4247 2.1480 -2.0338 C 0 0 0 0 0 0 0.9250 1.1964 -1.1245 C 0 0 0 0 0 0 0.9739 1.4939 0.2516 C 0 0 0 0 0 0 0.5283 2.7468 0.7155 C 0 0 0 0 0 0 1.4453 0.5870 1.1169 N 0 0 0 0 0 0 1.4165 15.4467 -1.3466 H 0 0 0 0 0 0 0.1238 15.1500 -2.5251 H 0 0 0 0 0 0 0.1765 16.6637 -1.6311 H 0 0 0 0 0 0 -1.2616 16.8776 0.1956 H 0 0 0 0 0 0 -2.6863 15.9252 1.9770 H 0 0 0 0 0 0 -2.7683 13.5052 2.3496 H 0 0 0 0 0 0 -0.3104 12.0630 -1.7913 H 0 0 0 0 0 0 1.0837 13.1334 -1.6977 H 0 0 0 0 0 0 0.8670 11.9052 -0.4799 H 0 0 0 0 0 0 -0.9925 11.0670 0.1701 H 0 0 0 0 0 0 -2.6177 8.9312 1.7518 H 0 0 0 0 0 0 -1.1581 8.9254 2.7237 H 0 0 0 0 0 0 0.3309 6.6526 -2.1947 H 0 0 0 0 0 0 1.4426 7.4209 -1.0419 H 0 0 0 0 0 0 1.6043 5.7011 -1.3954 H 0 0 0 0 0 0 -0.4145 4.1226 -2.2707 H 0 0 0 0 0 0 0.3813 1.9134 -3.0874 H 0 0 0 0 0 0 1.2658 0.2397 -1.4932 H 0 0 0 0 0 0 0.5602 2.9863 1.7691 H 0 0 0 0 0 0 1.5996 -0.3667 0.8234 H 0 0 0 0 0 0 1.3159 0.7184 2.1103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01019425 > -12.2586 > 0.000115004 > 1 > ZINC01019425-1012 $$$$ ZINC01022087 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.2494 6.3526 -3.0869 C 0 0 0 0 0 0 -1.8461 5.3134 -2.0278 C 0 0 0 0 0 0 -3.0745 4.4896 -1.5941 C 0 0 0 0 0 0 -0.6706 4.4432 -2.5338 C 0 0 0 0 0 0 -0.0505 3.5632 -1.4457 C 0 0 0 0 0 0 0.7198 4.0322 -0.6137 O 0 0 0 0 0 0 -0.4880 2.2433 -1.4291 N 0 0 0 0 0 0 -0.1967 1.1119 -0.1804 S 0 0 0 0 0 0 -0.9677 -0.0863 -0.5446 O 0 0 0 0 0 0 1.2528 1.0244 0.0468 O 0 0 0 0 0 0 -0.9907 1.8695 1.2384 C 0 0 0 0 0 0 -0.2534 2.7100 2.0924 C 0 0 0 0 0 0 -0.8843 3.3125 3.1988 C 0 0 0 0 0 0 -2.2577 3.0737 3.4555 C 0 0 0 0 0 0 -2.9809 2.2111 2.6019 C 0 0 0 0 0 0 -2.3517 1.6136 1.4916 C 0 0 0 0 0 0 -2.9498 3.6277 4.5650 N 0 0 0 0 0 0 -2.6552 4.7260 5.2808 C 0 0 0 0 0 0 -1.7592 5.5217 5.0083 O 0 0 0 0 0 0 -3.5993 5.0029 6.4166 C 0 0 0 0 0 0 -4.1406 3.9498 7.1928 C 0 0 0 0 0 0 -5.0130 4.2313 8.2636 C 0 0 0 0 0 0 -5.3440 5.5637 8.5744 C 0 0 0 0 0 0 -4.7967 6.6170 7.8185 C 0 0 0 0 0 0 -3.9237 6.3375 6.7481 C 0 0 0 0 0 0 -6.4131 5.9038 9.8839 Cl 0 0 0 0 0 0 -2.6129 5.8762 -3.9982 H 0 0 0 0 0 0 -3.0397 7.0073 -2.7174 H 0 0 0 0 0 0 -1.4057 6.9884 -3.3587 H 0 0 0 0 0 0 -1.4970 5.8661 -1.1526 H 0 0 0 0 0 0 -3.4589 3.8814 -2.4137 H 0 0 0 0 0 0 -2.8462 3.8267 -0.7591 H 0 0 0 0 0 0 -3.8834 5.1426 -1.2636 H 0 0 0 0 0 0 0.1264 5.0879 -2.9067 H 0 0 0 0 0 0 -0.9810 3.8299 -3.3802 H 0 0 0 0 0 0 -1.2460 1.9356 -2.0288 H 0 0 0 0 0 0 0.7917 2.8955 1.8861 H 0 0 0 0 0 0 -0.2922 3.9503 3.8395 H 0 0 0 0 0 0 -4.0254 2.0042 2.7852 H 0 0 0 0 0 0 -2.9031 0.9554 0.8361 H 0 0 0 0 0 0 -3.8056 3.1719 4.8353 H 0 0 0 0 0 0 -3.8808 2.9213 6.9879 H 0 0 0 0 0 0 -5.4246 3.4266 8.8556 H 0 0 0 0 0 0 -5.0432 7.6399 8.0634 H 0 0 0 0 0 0 -3.4992 7.1522 6.1773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01022087 > -13.8671 > 6.98868e-05 > 1 > ZINC01022087-1013 $$$$ ZINC01022536 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8782 10.0359 -2.6632 C 0 0 0 0 0 0 -2.7479 9.9948 -3.5050 C 0 0 0 0 0 0 -2.7906 9.2597 -4.7070 C 0 0 0 0 0 0 -3.9635 8.5684 -5.0728 C 0 0 0 0 0 0 -5.0956 8.6074 -4.2334 C 0 0 0 0 0 0 -5.0437 9.3319 -3.0260 C 0 0 0 0 0 0 -6.4779 9.3712 -1.9498 S 0 0 0 0 0 0 -7.6731 9.0905 -2.7587 O 0 0 0 0 0 0 -6.4020 10.5820 -1.1193 O 0 0 0 0 0 0 -6.2368 8.0100 -0.8984 N 0 0 0 0 0 0 -5.2605 8.1019 0.2034 C 0 0 0 0 0 0 -3.9473 7.3822 -0.1488 C 0 0 0 0 0 0 -4.1961 5.9272 -0.5857 C 0 0 0 0 0 0 -5.1945 5.9187 -1.7575 C 0 0 0 0 0 0 -6.5006 6.6468 -1.3961 C 0 0 0 0 0 0 -2.8803 5.2586 -0.9976 C 0 0 0 0 0 0 -2.2266 5.7256 -1.9292 O 0 0 0 0 0 0 -2.5070 4.1745 -0.3008 N 0 0 0 0 0 0 -1.3723 3.4775 -0.5464 N 0 0 0 0 0 0 -1.1295 2.4560 0.1947 C 0 0 0 0 0 0 0.0732 1.6280 0.0155 C 0 0 0 0 0 0 1.0332 1.9202 -0.9946 C 0 0 0 0 0 0 2.1855 1.1172 -1.1574 C 0 0 0 0 0 0 2.3492 0.0257 -0.2914 C 0 0 0 0 0 0 1.4243 -0.2640 0.6892 C 0 0 0 0 0 0 0.2722 0.5169 0.8720 C 0 0 0 0 0 0 1.8223 -1.3623 1.3798 O 0 0 0 0 0 0 3.0385 -1.7607 0.7994 C 0 0 0 0 0 0 3.3573 -0.8810 -0.2481 O 0 0 0 0 0 0 -1.4091 9.2147 -5.7372 Cl 0 0 0 0 0 0 -3.8584 10.5963 -1.7399 H 0 0 0 0 0 0 -1.8477 10.5254 -3.2315 H 0 0 0 0 0 0 -3.9916 8.0096 -5.9968 H 0 0 0 0 0 0 -6.0005 8.0826 -4.5029 H 0 0 0 0 0 0 -5.7029 7.6561 1.0948 H 0 0 0 0 0 0 -5.0689 9.1467 0.4520 H 0 0 0 0 0 0 -3.2788 7.4042 0.7130 H 0 0 0 0 0 0 -3.4289 7.9250 -0.9395 H 0 0 0 0 0 0 -4.6330 5.3802 0.2506 H 0 0 0 0 0 0 -4.7431 6.3828 -2.6346 H 0 0 0 0 0 0 -5.4198 4.8918 -2.0486 H 0 0 0 0 0 0 -7.0341 6.0940 -0.6223 H 0 0 0 0 0 0 -7.1693 6.6820 -2.2572 H 0 0 0 0 0 0 -3.0822 3.8352 0.4539 H 0 0 0 0 0 0 -1.8241 2.1756 0.9883 H 0 0 0 0 0 0 0.8902 2.7660 -1.6532 H 0 0 0 0 0 0 2.9167 1.3344 -1.9219 H 0 0 0 0 0 0 -0.4341 0.2648 1.6490 H 0 0 0 0 0 0 3.8289 -1.7363 1.5506 H 0 0 0 0 0 0 2.9439 -2.7748 0.4091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01022536 > 11.1614 > 8.39926e-05 > 1 > ZINC01022536-1014 $$$$ ZINC01025212 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7579 -6.0488 -0.1224 C 0 0 0 0 0 0 1.4423 -4.5913 -0.1513 C 0 0 0 0 0 0 2.1864 -3.4524 -0.2582 C 0 0 0 0 0 0 1.2629 -2.3727 -0.1824 C 0 0 0 0 0 0 0.0290 -2.8414 -0.0661 N 0 0 0 0 0 0 0.1319 -4.2415 -0.0507 O 0 0 0 0 0 0 1.4985 -0.9295 -0.1808 C 0 0 0 0 0 0 1.8885 -0.3022 1.0212 C 0 0 0 0 0 0 2.1439 1.0827 1.0532 C 0 0 0 0 0 0 2.0100 1.8482 -0.1207 C 0 0 0 0 0 0 1.6214 1.2276 -1.3237 C 0 0 0 0 0 0 1.3651 -0.1574 -1.3586 C 0 0 0 0 0 0 0.9285 -0.8891 -2.8620 Cl 0 0 0 0 0 0 3.6786 -3.3761 -0.3348 C 0 0 0 0 0 0 4.3604 -4.2475 0.1988 O 0 0 0 0 0 0 4.1716 -2.3733 -1.0798 N 0 0 0 0 0 0 5.5242 -1.9812 -1.2864 C 0 0 0 0 0 0 6.6014 -2.4069 -0.4699 C 0 0 0 0 0 0 7.9239 -1.9742 -0.7209 C 0 0 0 0 0 0 8.1580 -1.0850 -1.7937 C 0 0 0 0 0 0 7.0927 -0.6422 -2.5997 C 0 0 0 0 0 0 5.7817 -1.0838 -2.3462 C 0 0 0 0 0 0 4.4937 -0.5043 -3.3420 Cl 0 0 0 0 0 0 9.0349 -2.4246 0.1547 C 0 0 0 0 0 0 8.8788 -2.5136 1.4160 N 0 0 0 0 0 0 10.0873 -2.9540 2.0442 O 0 0 0 0 0 0 10.3380 -2.7942 -0.5470 C 0 0 0 0 0 0 0.8471 -6.6475 -0.1254 H 0 0 0 0 0 0 2.3537 -6.3317 -0.9898 H 0 0 0 0 0 0 2.3264 -6.2995 0.7731 H 0 0 0 0 0 0 1.9893 -0.8908 1.9222 H 0 0 0 0 0 0 2.4404 1.5569 1.9785 H 0 0 0 0 0 0 2.2047 2.9111 -0.0995 H 0 0 0 0 0 0 1.5234 1.8130 -2.2265 H 0 0 0 0 0 0 3.4988 -1.8398 -1.6096 H 0 0 0 0 0 0 6.4368 -3.0687 0.3679 H 0 0 0 0 0 0 9.1561 -0.7225 -1.9943 H 0 0 0 0 0 0 7.2792 0.0449 -3.4119 H 0 0 0 0 0 0 9.8281 -3.0176 2.9529 H 0 0 0 0 0 0 11.1059 -2.0535 -0.3252 H 0 0 0 0 0 0 10.6889 -3.7702 -0.2110 H 0 0 0 0 0 0 10.2103 -2.8546 -1.6271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01025212 > 12.5367 > 6.17727e-05 > 1 > ZINC01025212-1015 $$$$ ZINC01026376 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.7028 -0.3738 0.1642 C 0 0 0 0 0 0 2.3074 0.2078 0.0688 C 0 0 0 0 0 0 1.2054 -0.5145 0.5757 C 0 0 0 0 0 0 -0.0934 0.0243 0.4853 C 0 0 0 0 0 0 -0.2844 1.2826 -0.1159 C 0 0 0 0 0 0 0.8095 2.0107 -0.6221 C 0 0 0 0 0 0 2.1076 1.4698 -0.5315 C 0 0 0 0 0 0 -1.9309 1.9818 -0.1803 S 0 0 0 0 0 0 -1.9235 3.2146 -0.9826 O 0 0 0 0 0 0 -2.9120 0.9130 -0.4115 O 0 0 0 0 0 0 -2.1787 2.4745 1.4430 N 0 0 0 0 0 0 -1.2950 3.2419 2.2163 C 0 0 0 0 0 0 -0.7346 4.4554 1.7144 C 0 0 0 0 0 0 0.1331 5.0581 2.5903 C 0 0 0 0 0 0 0.2663 4.1324 4.0688 S 0 0 0 0 0 0 -0.8695 2.9334 3.4875 C 0 0 0 0 0 0 -1.1736 1.7724 4.3584 C 0 0 0 0 0 0 -1.7209 0.7741 3.9027 O 0 0 0 0 0 0 -0.8823 1.8497 5.6538 N 0 0 0 0 0 0 0.9043 6.2891 2.4089 C 0 0 0 0 0 0 1.1356 6.7954 1.1107 C 0 0 0 0 0 0 1.8700 7.9807 0.9115 C 0 0 0 0 0 0 2.3914 8.6941 2.0172 C 0 0 0 0 0 0 2.1588 8.1941 3.3118 C 0 0 0 0 0 0 1.4242 7.0090 3.5080 C 0 0 0 0 0 0 3.1194 9.8590 1.9185 O 0 0 0 0 0 0 3.3521 10.3956 0.6244 C 0 0 0 0 0 0 3.9243 -0.9674 -0.7232 H 0 0 0 0 0 0 4.4503 0.4159 0.2449 H 0 0 0 0 0 0 3.7985 -1.0167 1.0398 H 0 0 0 0 0 0 1.3493 -1.4811 1.0373 H 0 0 0 0 0 0 -0.9442 -0.5135 0.8791 H 0 0 0 0 0 0 0.6459 2.9784 -1.0734 H 0 0 0 0 0 0 2.9464 2.0276 -0.9230 H 0 0 0 0 0 0 -2.5855 1.7144 1.9735 H 0 0 0 0 0 0 -0.9880 4.8389 0.7367 H 0 0 0 0 0 0 -0.4530 2.6770 6.0346 H 0 0 0 0 0 0 -1.1140 1.0601 6.2357 H 0 0 0 0 0 0 0.7538 6.2722 0.2469 H 0 0 0 0 0 0 2.0182 8.3206 -0.1017 H 0 0 0 0 0 0 2.5474 8.7304 4.1650 H 0 0 0 0 0 0 1.2613 6.6678 4.5186 H 0 0 0 0 0 0 3.9255 9.7056 0.0039 H 0 0 0 0 0 0 2.4165 10.6434 0.1212 H 0 0 0 0 0 0 3.9306 11.3150 0.7150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01026376 > -18.1738 > 0.000105545 > 1 > ZINC01026376-1016 $$$$ ZINC01026515 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.3842 12.4223 -0.2752 C 0 0 0 0 0 0 -6.0739 11.1043 -0.4276 C 0 0 0 0 0 0 -7.3952 10.8890 -0.7342 C 0 0 0 0 0 0 -7.7830 9.1907 -0.8137 S 0 0 0 0 0 0 -6.1016 8.8365 -0.4187 C 0 0 0 0 0 0 -5.3469 9.9237 -0.2507 N 0 0 0 0 0 0 -5.4939 7.5753 -0.2711 N 0 0 0 0 0 0 -6.0516 6.3624 -0.4062 C 0 0 0 0 0 0 -7.2480 6.1764 -0.6274 O 0 0 0 0 0 0 -5.1465 5.2026 -0.1973 C 0 0 0 0 0 0 -5.3958 3.9269 0.2752 C 0 0 0 0 0 0 -4.1970 3.1100 0.2804 C 0 0 0 0 0 0 -3.9429 1.7796 0.6802 C 0 0 0 0 0 0 -2.6449 1.2415 0.5634 C 0 0 0 0 0 0 -1.6011 2.0413 0.0463 C 0 0 0 0 0 0 -1.7882 3.3227 -0.3474 N 0 0 0 0 0 0 -3.0579 3.8099 -0.2210 C 0 0 0 0 0 0 -3.4809 5.4467 -0.6821 S 0 0 0 0 0 0 -0.2265 1.5190 -0.1020 C 0 0 0 0 0 0 0.0014 0.1773 -0.4806 C 0 0 0 0 0 0 1.3101 -0.3238 -0.6111 C 0 0 0 0 0 0 2.4148 0.5110 -0.3620 C 0 0 0 0 0 0 2.2146 1.8597 0.0192 C 0 0 0 0 0 0 0.8967 2.3423 0.1430 C 0 0 0 0 0 0 3.2324 2.7499 0.2844 O 0 0 0 0 0 0 4.5714 2.2974 0.1491 C 0 0 0 0 0 0 -6.6268 3.4069 0.7241 N 0 0 0 0 0 0 -4.9684 12.5335 0.7263 H 0 0 0 0 0 0 -4.5634 12.5195 -0.9861 H 0 0 0 0 0 0 -6.0671 13.2550 -0.4435 H 0 0 0 0 0 0 -8.1668 11.6210 -0.9186 H 0 0 0 0 0 0 -4.5114 7.5944 -0.0568 H 0 0 0 0 0 0 -4.7502 1.1874 1.0814 H 0 0 0 0 0 0 -2.4493 0.2280 0.8821 H 0 0 0 0 0 0 -0.8351 -0.4743 -0.6863 H 0 0 0 0 0 0 1.4673 -1.3511 -0.9059 H 0 0 0 0 0 0 3.4039 0.0938 -0.4716 H 0 0 0 0 0 0 0.7449 3.3712 0.4352 H 0 0 0 0 0 0 4.7820 1.9750 -0.8715 H 0 0 0 0 0 0 5.2525 3.1156 0.3831 H 0 0 0 0 0 0 4.7878 1.4810 0.8393 H 0 0 0 0 0 0 -6.7747 2.4099 0.7841 H 0 0 0 0 0 0 -7.4645 3.9437 0.5196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01026515 > 22.6562 > 8.9301e-05 > 1 > ZINC01026515-1017 $$$$ ZINC01026532 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0066 -5.6199 6.1146 C 0 0 0 0 0 0 2.0938 -6.2128 4.7235 C 0 0 0 0 0 0 0.9240 -6.3697 3.9490 C 0 0 0 0 0 0 1.0038 -6.9170 2.6529 C 0 0 0 0 0 0 2.2548 -7.3054 2.1375 C 0 0 0 0 0 0 3.4270 -7.1474 2.9014 C 0 0 0 0 0 0 3.3452 -6.6007 4.1976 C 0 0 0 0 0 0 2.3602 -7.9575 0.4741 S 0 0 0 0 0 0 1.0740 -8.5596 0.0959 O 0 0 0 0 0 0 3.6307 -8.6772 0.2981 O 0 0 0 0 0 0 2.4870 -6.5368 -0.4759 N 0 0 0 0 0 0 3.3856 -5.5515 -0.3172 C 0 0 0 0 0 0 4.7557 -5.8100 -0.5306 C 0 0 0 0 0 0 5.7058 -4.7809 -0.3851 C 0 0 0 0 0 0 5.2914 -3.4845 -0.0245 C 0 0 0 0 0 0 3.9261 -3.2203 0.1962 C 0 0 0 0 0 0 2.9742 -4.2491 0.0537 C 0 0 0 0 0 0 1.2767 -3.8920 0.3845 S 0 0 0 0 0 0 0.6161 -3.9718 -1.2429 C 0 0 0 0 0 0 0.5724 -2.8824 -2.1072 C 0 0 0 0 0 0 0.0122 -3.1015 -3.3919 C 0 0 0 0 0 0 0.0259 -1.8926 -4.1961 C 0 0 0 0 0 0 0.5792 -0.8376 -3.5065 C 0 0 0 0 0 0 1.1055 -1.2233 -1.8963 S 0 0 0 0 0 0 -0.4984 -1.8052 -5.5975 C 0 0 0 0 0 0 -0.4516 -4.2979 -3.7551 N 0 0 0 0 0 0 -0.3453 -5.2526 -2.8337 C 0 0 0 0 0 0 0.1608 -5.1724 -1.6089 N 0 0 0 0 0 0 2.8049 -6.0004 6.7524 H 0 0 0 0 0 0 2.0926 -4.5341 6.0668 H 0 0 0 0 0 0 1.0547 -5.8689 6.5848 H 0 0 0 0 0 0 -0.0368 -6.0688 4.3417 H 0 0 0 0 0 0 0.1170 -7.0349 2.0468 H 0 0 0 0 0 0 4.3791 -7.4423 2.4844 H 0 0 0 0 0 0 4.2458 -6.4790 4.7824 H 0 0 0 0 0 0 1.5551 -6.2007 -0.7143 H 0 0 0 0 0 0 5.0816 -6.8010 -0.8152 H 0 0 0 0 0 0 6.7528 -4.9890 -0.5537 H 0 0 0 0 0 0 6.0203 -2.6946 0.0874 H 0 0 0 0 0 0 3.6088 -2.2284 0.4831 H 0 0 0 0 0 0 0.7124 0.1752 -3.8620 H 0 0 0 0 0 0 -0.1594 -0.9027 -6.1057 H 0 0 0 0 0 0 -0.1704 -2.6602 -6.1900 H 0 0 0 0 0 0 -1.5886 -1.8059 -5.6060 H 0 0 0 0 0 0 -0.7152 -6.2255 -3.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01026532 > -121.23 > 7.8501e-05 > 1 > ZINC01026532-1018 $$$$ ZINC01026627 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.1151 -0.3688 2.1841 C 0 0 0 0 0 0 -3.9643 -0.3061 0.7013 C 0 0 0 0 0 0 -2.9089 -0.1404 -0.1481 C 0 0 0 0 0 0 -3.4616 -0.1270 -1.4603 C 0 0 0 0 0 0 -4.7721 -0.3114 -1.3994 N 0 0 0 0 0 0 -5.0980 -0.4304 -0.0392 O 0 0 0 0 0 0 -2.8190 0.0674 -2.7600 C 0 0 0 0 0 0 -2.8508 1.3429 -3.3613 C 0 0 0 0 0 0 -2.2160 1.5631 -4.5995 C 0 0 0 0 0 0 -1.5460 0.5051 -5.2435 C 0 0 0 0 0 0 -1.5173 -0.7727 -4.6524 C 0 0 0 0 0 0 -2.1560 -0.9955 -3.4166 C 0 0 0 0 0 0 -2.0883 -2.5702 -2.7071 Cl 0 0 0 0 0 0 -1.4866 0.1017 0.2513 C 0 0 0 0 0 0 -1.2370 0.6410 1.3265 O 0 0 0 0 0 0 -0.5505 -0.3954 -0.5738 N 0 0 0 0 0 0 0.8555 -0.1771 -0.5360 C 0 0 0 0 0 0 1.4150 1.0168 -0.0193 C 0 0 0 0 0 0 2.8029 1.2525 -0.0548 C 0 0 0 0 0 0 3.6467 0.2708 -0.6249 C 0 0 0 0 0 0 3.1026 -0.9167 -1.1460 C 0 0 0 0 0 0 1.7084 -1.1468 -1.1146 C 0 0 0 0 0 0 1.1558 -2.3687 -1.5868 N 0 0 0 0 0 0 1.5443 -3.0684 -2.6654 C 0 0 0 0 0 0 2.3848 -2.6767 -3.4699 O 0 0 0 0 0 0 0.8536 -4.4042 -2.9043 C 0 0 0 0 0 0 3.2473 2.4459 0.4709 O 0 0 0 0 0 0 4.6428 2.7083 0.4545 C 0 0 0 0 0 0 -3.8807 0.5961 2.6335 H 0 0 0 0 0 0 -5.1343 -0.6351 2.4641 H 0 0 0 0 0 0 -3.4404 -1.1110 2.6100 H 0 0 0 0 0 0 -3.3643 2.1543 -2.8649 H 0 0 0 0 0 0 -2.2417 2.5438 -5.0539 H 0 0 0 0 0 0 -1.0544 0.6727 -6.1916 H 0 0 0 0 0 0 -1.0008 -1.5829 -5.1471 H 0 0 0 0 0 0 -0.8759 -0.9737 -1.3309 H 0 0 0 0 0 0 0.7848 1.7849 0.4044 H 0 0 0 0 0 0 4.7165 0.4023 -0.6763 H 0 0 0 0 0 0 3.7720 -1.6524 -1.5681 H 0 0 0 0 0 0 0.3866 -2.7439 -1.0550 H 0 0 0 0 0 0 0.1919 -4.3316 -3.7674 H 0 0 0 0 0 0 1.5978 -5.1732 -3.1121 H 0 0 0 0 0 0 0.2667 -4.7216 -2.0424 H 0 0 0 0 0 0 4.8307 3.6820 0.9069 H 0 0 0 0 0 0 5.1951 1.9652 1.0313 H 0 0 0 0 0 0 5.0310 2.7381 -0.5645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01026627 > -5.96889 > 0.000107664 > 1 > ZINC01026627-1019 $$$$ ZINC01027772 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.0257 -6.1587 -1.1808 C 0 0 0 0 0 0 4.6434 -5.2595 -0.0918 C 0 0 0 0 0 0 6.1586 -5.1575 -0.3709 C 0 0 0 0 0 0 4.4643 -5.9271 1.2858 C 0 0 0 0 0 0 3.9396 -3.8903 -0.0950 C 0 0 0 0 0 0 2.5482 -3.8200 0.1434 C 0 0 0 0 0 0 1.8722 -2.5849 0.1488 C 0 0 0 0 0 0 2.5658 -1.3778 -0.0867 C 0 0 0 0 0 0 3.9560 -1.4454 -0.3199 C 0 0 0 0 0 0 4.6345 -2.6794 -0.3264 C 0 0 0 0 0 0 1.8832 -0.0828 -0.0799 C 0 0 0 0 0 0 2.4222 1.1670 0.0946 C 0 0 0 0 0 0 1.4577 2.2167 0.0124 C 0 0 0 0 0 0 0.1776 1.7604 -0.2005 C 0 0 0 0 0 0 0.1564 0.0152 -0.3402 S 0 0 0 0 0 0 -1.0991 2.4943 -0.3746 C 0 0 0 0 0 0 -1.1035 3.7030 -0.5818 O 0 0 0 0 0 0 -2.2429 1.8260 -0.2573 N 0 0 0 0 0 0 1.8331 3.5631 0.1353 N 0 0 0 0 0 0 3.1350 4.3308 -0.6744 S 0 0 0 0 0 0 2.8846 5.7708 -0.5251 O 0 0 0 0 0 0 4.3613 3.7002 -0.1629 O 0 0 0 0 0 0 2.8625 3.8480 -2.3766 C 0 0 0 0 0 0 3.6438 2.8266 -2.9519 C 0 0 0 0 0 0 3.3984 2.4279 -4.2815 C 0 0 0 0 0 0 2.3736 3.0490 -5.0250 C 0 0 0 0 0 0 1.5917 4.0678 -4.4424 C 0 0 0 0 0 0 1.8352 4.4685 -3.1131 C 0 0 0 0 0 0 4.1201 -5.7018 -2.1667 H 0 0 0 0 0 0 4.5181 -7.1308 -1.2219 H 0 0 0 0 0 0 2.9659 -6.3454 -1.0089 H 0 0 0 0 0 0 6.6681 -4.5570 0.3837 H 0 0 0 0 0 0 6.6297 -6.1410 -0.3636 H 0 0 0 0 0 0 6.3600 -4.7170 -1.3482 H 0 0 0 0 0 0 3.4160 -6.1070 1.5235 H 0 0 0 0 0 0 4.9717 -6.8913 1.3311 H 0 0 0 0 0 0 4.8754 -5.3031 2.0803 H 0 0 0 0 0 0 1.9822 -4.7203 0.3290 H 0 0 0 0 0 0 0.8112 -2.5806 0.3455 H 0 0 0 0 0 0 4.5208 -0.5436 -0.5036 H 0 0 0 0 0 0 5.6969 -2.6640 -0.5124 H 0 0 0 0 0 0 3.4683 1.3646 0.2785 H 0 0 0 0 0 0 -2.2418 0.8377 -0.0647 H 0 0 0 0 0 0 -3.1022 2.3432 -0.3576 H 0 0 0 0 0 0 1.0324 4.1814 0.1703 H 0 0 0 0 0 0 4.4222 2.3554 -2.3695 H 0 0 0 0 0 0 3.9946 1.6459 -4.7297 H 0 0 0 0 0 0 2.1857 2.7426 -6.0444 H 0 0 0 0 0 0 0.8043 4.5404 -5.0120 H 0 0 0 0 0 0 1.2388 5.2417 -2.6497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01027772 > -19.488 > 0.000105403 > 1 > ZINC01027772-1020 $$$$ ZINC01027889 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2955 6.5556 1.1895 C 0 0 0 0 0 0 1.4233 5.1239 1.6765 C 0 0 0 0 0 0 1.5647 4.0754 0.7441 C 0 0 0 0 0 0 1.6701 2.7366 1.1764 C 0 0 0 0 0 0 1.6403 2.4333 2.5630 C 0 0 0 0 0 0 1.5081 3.4902 3.4909 C 0 0 0 0 0 0 1.3966 4.8254 3.0565 C 0 0 0 0 0 0 1.2225 6.0795 4.2308 Cl 0 0 0 0 0 0 1.7419 1.0097 3.0868 C 0 0 0 0 0 0 1.7709 1.4597 -0.0979 S 0 0 0 0 0 0 2.7221 0.4134 0.3009 O 0 0 0 0 0 0 1.8402 2.0874 -1.4261 O 0 0 0 0 0 0 0.2226 0.7204 -0.0220 N 0 0 0 0 0 0 -1.0203 1.3666 0.0744 C 0 0 0 0 0 0 -1.2690 2.6023 -0.5975 C 0 0 0 0 0 0 -2.5129 3.1197 -0.3429 C 0 0 0 0 0 0 -3.4263 2.0622 0.7071 S 0 0 0 0 0 0 -2.0999 0.9219 0.8030 C 0 0 0 0 0 0 -2.2727 -0.2810 1.6530 C 0 0 0 0 0 0 -1.3039 -0.9443 2.0064 O 0 0 0 0 0 0 -3.5038 -0.6553 1.9894 N 0 0 0 0 0 0 -3.0861 4.3809 -0.8103 C 0 0 0 0 0 0 -2.2366 5.4543 -1.1623 C 0 0 0 0 0 0 -2.7673 6.6769 -1.6179 C 0 0 0 0 0 0 -4.1600 6.8408 -1.7312 C 0 0 0 0 0 0 -5.0180 5.7794 -1.3892 C 0 0 0 0 0 0 -4.4835 4.5583 -0.9331 C 0 0 0 0 0 0 0.3404 6.9781 1.5034 H 0 0 0 0 0 0 2.0953 7.1702 1.6042 H 0 0 0 0 0 0 1.3518 6.6173 0.1025 H 0 0 0 0 0 0 1.5837 4.2893 -0.3144 H 0 0 0 0 0 0 1.4848 3.2833 4.5510 H 0 0 0 0 0 0 2.7393 0.6070 2.9074 H 0 0 0 0 0 0 1.5549 0.9644 4.1598 H 0 0 0 0 0 0 1.0152 0.3573 2.6043 H 0 0 0 0 0 0 0.2504 -0.1744 0.4499 H 0 0 0 0 0 0 -0.5313 3.0717 -1.2316 H 0 0 0 0 0 0 -4.3032 -0.1261 1.6816 H 0 0 0 0 0 0 -3.6061 -1.4873 2.5491 H 0 0 0 0 0 0 -1.1652 5.3494 -1.0773 H 0 0 0 0 0 0 -2.1048 7.4887 -1.8809 H 0 0 0 0 0 0 -4.5692 7.7777 -2.0820 H 0 0 0 0 0 0 -6.0879 5.9000 -1.4792 H 0 0 0 0 0 0 -5.1618 3.7557 -0.6862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01027889 > -7.07115 > 0.000133201 > 1 > ZINC01027889-1021 $$$$ ZINC01028649 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.1001 -1.4912 1.5805 C 0 0 0 0 0 0 -3.3368 -0.1444 2.2320 C 0 0 0 0 0 0 -2.3191 0.4546 3.0052 C 0 0 0 0 0 0 -2.5398 1.7056 3.6146 C 0 0 0 0 0 0 -3.7790 2.3527 3.4483 C 0 0 0 0 0 0 -4.7990 1.7623 2.6777 C 0 0 0 0 0 0 -4.5776 0.5093 2.0713 C 0 0 0 0 0 0 -4.0226 3.9822 4.1486 S 0 0 0 0 0 0 -3.1317 4.1655 5.3027 O 0 0 0 0 0 0 -5.4589 4.2916 4.2157 O 0 0 0 0 0 0 -3.3837 4.9917 2.9172 N 0 0 0 0 0 0 -3.8236 5.0188 1.5860 C 0 0 0 0 0 0 -5.0079 5.5723 1.1851 C 0 0 0 0 0 0 -5.2303 5.4420 -0.5306 S 0 0 0 0 0 0 -3.7039 4.6136 -0.7159 C 0 0 0 0 0 0 -3.0797 4.4274 0.5049 C 0 0 0 0 0 0 -1.7828 3.6990 0.6882 C 0 0 0 0 0 0 -0.9465 4.0681 1.5125 O 0 0 0 0 0 0 -1.7017 2.5663 -0.0298 N 0 0 0 0 0 0 -0.6915 1.5681 -0.0579 C 0 0 0 0 0 0 0.5963 1.7255 0.5069 C 0 0 0 0 0 0 1.5360 0.6784 0.4434 C 0 0 0 0 0 0 1.2097 -0.5444 -0.1918 C 0 0 0 0 0 0 -0.0682 -0.6895 -0.7635 C 0 0 0 0 0 0 -1.0094 0.3548 -0.7015 C 0 0 0 0 0 0 2.0640 -1.6194 -0.2951 O 0 0 0 0 0 0 3.3601 -1.5015 0.2737 C 0 0 0 0 0 0 -3.2571 4.2292 -2.0938 C 0 0 0 0 0 0 -3.5427 -2.2841 2.1838 H 0 0 0 0 0 0 -3.5466 -1.5247 0.5865 H 0 0 0 0 0 0 -2.0338 -1.6962 1.4766 H 0 0 0 0 0 0 -1.3638 -0.0361 3.1286 H 0 0 0 0 0 0 -1.7618 2.1807 4.1951 H 0 0 0 0 0 0 -5.7393 2.2802 2.5527 H 0 0 0 0 0 0 -5.3630 0.0544 1.4846 H 0 0 0 0 0 0 -2.3731 4.9732 2.9816 H 0 0 0 0 0 0 -5.7560 6.0528 1.8020 H 0 0 0 0 0 0 -2.5240 2.3815 -0.5808 H 0 0 0 0 0 0 0.8946 2.6406 0.9953 H 0 0 0 0 0 0 2.5037 0.8422 0.8917 H 0 0 0 0 0 0 -0.3269 -1.6167 -1.2535 H 0 0 0 0 0 0 -1.9831 0.2052 -1.1440 H 0 0 0 0 0 0 3.9097 -2.4287 0.1120 H 0 0 0 0 0 0 3.9286 -0.6960 -0.1932 H 0 0 0 0 0 0 3.3094 -1.3321 1.3501 H 0 0 0 0 0 0 -3.4877 3.1852 -2.3060 H 0 0 0 0 0 0 -3.7589 4.8360 -2.8486 H 0 0 0 0 0 0 -2.1844 4.3799 -2.2214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01028649 > 6.85453 > 5.91037e-05 > 1 > ZINC01028649-1022 $$$$ ZINC01029732 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6916 2.8821 -0.8646 C 0 0 0 0 0 0 1.9880 3.3591 -0.5893 C 0 0 0 0 0 0 3.0458 2.4507 -0.3882 C 0 0 0 0 0 0 2.8092 1.0625 -0.4609 C 0 0 0 0 0 0 1.5104 0.5876 -0.7386 C 0 0 0 0 0 0 0.4528 1.4961 -0.9395 C 0 0 0 0 0 0 3.9446 0.0820 -0.2529 C 0 0 0 0 0 0 4.1998 -0.7227 -1.4318 N 0 0 0 0 0 0 5.1404 -1.7109 -1.5665 C 0 0 0 0 0 0 5.8573 -2.0089 -0.4992 N 0 0 0 0 0 0 6.7278 -2.9719 -0.7443 C 0 0 0 0 0 0 6.9360 -3.6082 -1.8788 N 0 0 0 0 0 0 6.1299 -3.1934 -2.8492 C 0 0 0 0 0 0 5.2079 -2.2427 -2.7687 N 0 0 0 0 0 0 6.2775 -3.8141 -4.0889 N 0 0 0 0 0 0 5.6796 -3.2974 -5.3213 C 0 0 0 0 0 0 6.7309 -2.4932 -6.1077 C 0 0 0 0 0 0 7.8514 -3.3285 -6.3964 O 0 0 0 0 0 0 8.4560 -3.8611 -5.2188 C 0 0 0 0 0 0 7.4135 -4.6726 -4.4280 C 0 0 0 0 0 0 7.5555 -3.3822 0.2785 N 0 0 0 0 0 0 7.7928 -2.9671 1.5385 C 0 0 0 0 0 0 9.1172 -3.0032 2.0258 C 0 0 0 0 0 0 9.4024 -2.5947 3.3433 C 0 0 0 0 0 0 8.3652 -2.1546 4.1855 C 0 0 0 0 0 0 7.0414 -2.1256 3.7117 C 0 0 0 0 0 0 6.7547 -2.5339 2.3948 C 0 0 0 0 0 0 8.6411 -1.7629 5.4508 F 0 0 0 0 0 0 -0.1194 3.5793 -1.0184 H 0 0 0 0 0 0 2.1714 4.4224 -0.5328 H 0 0 0 0 0 0 4.0385 2.8232 -0.1801 H 0 0 0 0 0 0 1.3253 -0.4757 -0.7954 H 0 0 0 0 0 0 -0.5415 1.1296 -1.1503 H 0 0 0 0 0 0 4.8583 0.6119 0.0203 H 0 0 0 0 0 0 3.7017 -0.5752 0.5833 H 0 0 0 0 0 0 3.6878 -0.4978 -2.2689 H 0 0 0 0 0 0 5.3272 -4.1348 -5.9240 H 0 0 0 0 0 0 4.8012 -2.6810 -5.1292 H 0 0 0 0 0 0 7.0510 -1.6151 -5.5443 H 0 0 0 0 0 0 6.3066 -2.1335 -7.0452 H 0 0 0 0 0 0 8.8665 -3.0547 -4.6087 H 0 0 0 0 0 0 9.2910 -4.4997 -5.5075 H 0 0 0 0 0 0 7.8734 -5.1185 -3.5461 H 0 0 0 0 0 0 7.0596 -5.5085 -5.0319 H 0 0 0 0 0 0 8.2293 -4.0417 -0.0726 H 0 0 0 0 0 0 9.9283 -3.3358 1.3948 H 0 0 0 0 0 0 10.4167 -2.6173 3.7124 H 0 0 0 0 0 0 6.2464 -1.7912 4.3609 H 0 0 0 0 0 0 5.7307 -2.5105 2.0516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01029732 > -212.193 > 9.84954e-05 > 1 > ZINC01029732-1023 $$$$ ZINC01032781 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9236 -1.5510 -7.8607 C 0 0 0 0 0 0 1.5816 -1.3060 -7.4661 O 0 0 0 0 0 0 1.3144 -1.1629 -6.1226 C 0 0 0 0 0 0 -0.0244 -0.9227 -5.7607 C 0 0 0 0 0 0 -0.3884 -0.7637 -4.4104 C 0 0 0 0 0 0 0.5782 -0.8411 -3.3899 C 0 0 0 0 0 0 1.9271 -1.0830 -3.7483 C 0 0 0 0 0 0 2.2910 -1.2421 -5.1001 C 0 0 0 0 0 0 0.1342 -0.6730 -2.0969 O 0 0 0 0 0 0 1.0838 -0.7548 -1.0427 C 0 0 0 0 0 0 0.3276 -0.5393 0.2749 C 0 0 1 0 0 0 -0.5669 -1.1652 0.2877 H 0 0 0 0 0 0 1.1876 -0.8576 1.5072 C 0 0 0 0 0 0 0.4912 -0.3962 2.6973 N 0 0 0 0 0 0 0.5915 -0.9341 3.9174 C 0 0 0 0 0 0 1.3175 -1.9058 4.1244 O 0 0 0 0 0 0 -0.2179 -0.2610 4.9337 C 0 0 0 0 0 0 -0.0820 -0.6468 6.2137 C 0 0 0 0 0 0 -0.8707 -0.0110 7.2638 C 0 0 0 0 0 0 -0.6169 -0.2675 8.6265 C 0 0 0 0 0 0 -1.3931 0.3620 9.6182 C 0 0 0 0 0 0 -2.4239 1.2471 9.2491 C 0 0 0 0 0 0 -2.6759 1.5060 7.8876 C 0 0 0 0 0 0 -1.8948 0.8891 6.8908 C 0 0 0 0 0 0 -2.1861 1.1451 5.5697 O 0 0 0 0 0 0 -1.1794 0.8772 4.5840 C 0 0 0 0 0 0 -1.0837 0.0469 11.2853 Cl 0 0 0 0 0 0 -0.0589 0.8226 0.3480 O 0 0 0 0 0 0 2.9686 -1.6399 -8.9461 H 0 0 0 0 0 0 3.5808 -0.7304 -7.5699 H 0 0 0 0 0 0 3.2994 -2.4837 -7.4380 H 0 0 0 0 0 0 -0.7802 -0.8603 -6.5298 H 0 0 0 0 0 0 -1.4219 -0.5810 -4.1558 H 0 0 0 0 0 0 2.7071 -1.1517 -3.0062 H 0 0 0 0 0 0 3.3300 -1.4245 -5.3265 H 0 0 0 0 0 0 1.8768 -0.0136 -1.1587 H 0 0 0 0 0 0 1.5410 -1.7459 -1.0432 H 0 0 0 0 0 0 1.3927 -1.9291 1.5554 H 0 0 0 0 0 0 2.1505 -0.3480 1.4514 H 0 0 0 0 0 0 -0.0971 0.4090 2.5350 H 0 0 0 0 0 0 0.5938 -1.4425 6.4969 H 0 0 0 0 0 0 0.1701 -0.9478 8.9165 H 0 0 0 0 0 0 -3.0218 1.7250 10.0110 H 0 0 0 0 0 0 -3.4700 2.1808 7.6043 H 0 0 0 0 0 0 -0.6030 1.7866 4.4104 H 0 0 0 0 0 0 -1.7071 0.6494 3.6572 H 0 0 0 0 0 0 -0.4591 1.0375 -0.4853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01032781 > 11_R_28_10_13_12 > -2.92089 > 6.39453e-05 > 1 > 11_R_28_10_13_12 > 11_R_28_10_13_12 > ZINC01032781-1024 $$$$ ZINC01032782 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8451 -0.5748 -6.5799 C 0 0 0 0 0 0 0.8865 0.4030 -6.2039 O 0 0 0 0 0 0 0.6610 0.6103 -4.8611 C 0 0 0 0 0 0 -0.2928 1.5867 -4.5178 C 0 0 0 0 0 0 -0.5868 1.8644 -3.1697 C 0 0 0 0 0 0 0.0664 1.1718 -2.1327 C 0 0 0 0 0 0 1.0274 0.1882 -2.4722 C 0 0 0 0 0 0 1.3213 -0.0894 -3.8219 C 0 0 0 0 0 0 -0.2829 1.5067 -0.8431 O 0 0 0 0 0 0 0.3657 0.8328 0.2270 C 0 0 0 0 0 0 -0.2004 1.3977 1.5365 C 0 0 2 0 0 0 -0.2027 2.4886 1.4914 H 0 0 0 0 0 0 0.5961 0.9423 2.7684 C 0 0 0 0 0 0 -0.1408 1.3111 3.9663 N 0 0 0 0 0 0 0.3984 1.6034 5.1545 C 0 0 0 0 0 0 1.6173 1.5780 5.3215 O 0 0 0 0 0 0 -0.5824 1.9342 6.1887 C 0 0 0 0 0 0 -0.1450 2.1141 7.4466 C 0 0 0 0 0 0 -1.0822 2.4513 8.5127 C 0 0 0 0 0 0 -0.6796 2.4652 9.8636 C 0 0 0 0 0 0 -1.6066 2.7926 10.8715 C 0 0 0 0 0 0 -2.9357 3.1076 10.5303 C 0 0 0 0 0 0 -3.3391 3.0910 9.1808 C 0 0 0 0 0 0 -2.4198 2.7519 8.1687 C 0 0 0 0 0 0 -2.8421 2.7714 6.8584 O 0 0 0 0 0 0 -2.0778 2.0485 5.8836 C 0 0 0 0 0 0 -1.1136 2.8112 12.5240 Cl 0 0 0 0 0 0 -1.5335 0.9373 1.6796 O 0 0 0 0 0 0 1.9074 -0.6178 -7.6672 H 0 0 0 0 0 0 2.8379 -0.3256 -6.2027 H 0 0 0 0 0 0 1.5618 -1.5673 -6.2268 H 0 0 0 0 0 0 -0.8041 2.1287 -5.2998 H 0 0 0 0 0 0 -1.3217 2.6185 -2.9296 H 0 0 0 0 0 0 1.5568 -0.3714 -1.7170 H 0 0 0 0 0 0 2.0601 -0.8466 -4.0337 H 0 0 0 0 0 0 0.2117 -0.2466 0.1734 H 0 0 0 0 0 0 1.4388 1.0268 0.1796 H 0 0 0 0 0 0 0.7309 -0.1403 2.7656 H 0 0 0 0 0 0 1.5917 1.3906 2.7586 H 0 0 0 0 0 0 -1.1428 1.3219 3.8375 H 0 0 0 0 0 0 0.9039 2.0333 7.6985 H 0 0 0 0 0 0 0.3392 2.2277 10.1320 H 0 0 0 0 0 0 -3.6440 3.3637 11.3043 H 0 0 0 0 0 0 -4.3573 3.3377 8.9186 H 0 0 0 0 0 0 -2.2273 2.5601 4.9322 H 0 0 0 0 0 0 -2.4951 1.0464 5.7787 H 0 0 0 0 0 0 -1.9677 1.0973 0.8510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01032782 > 11_S_28_10_13_12 > -2.92089 > 0.000125738 > 1 > 11_S_28_10_13_12 > 11_S_28_10_13_12 > ZINC01032782-1025 $$$$ ZINC01032888 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9755 5.8518 -1.7334 C 0 0 0 0 0 0 -2.9273 4.9098 -1.1783 C 0 0 0 0 0 0 -2.9164 3.5544 -1.5662 C 0 0 0 0 0 0 -1.9445 2.6771 -1.0471 C 0 0 0 0 0 0 -0.9745 3.1483 -0.1401 C 0 0 0 0 0 0 -0.9914 4.5038 0.2543 C 0 0 0 0 0 0 -1.9637 5.3812 -0.2636 C 0 0 0 0 0 0 -0.0548 2.2969 0.3456 N 0 0 0 0 0 0 1.2886 2.6639 0.2894 N 0 0 0 0 0 0 2.1977 1.8295 -0.2325 C 0 0 0 0 0 0 1.8887 0.7060 -0.6331 O 0 0 0 0 0 0 3.6060 2.2909 -0.2558 C 0 0 0 0 0 0 4.7989 1.6031 -0.1410 C 0 0 0 0 0 0 5.9220 2.4880 -0.3037 C 0 0 0 0 0 0 5.5820 3.7951 -0.5226 C 0 0 0 0 0 0 3.8599 4.0011 -0.5539 S 0 0 0 0 0 0 7.6125 1.9403 -0.2650 S 0 0 0 0 0 0 8.4302 3.1435 -0.4904 O 0 0 0 0 0 0 7.7968 1.1315 0.9497 O 0 0 0 0 0 0 7.7767 0.8869 -1.7070 C 0 0 0 0 0 0 7.8181 -0.5148 -1.5592 C 0 0 0 0 0 0 7.9287 -1.3339 -2.7015 C 0 0 0 0 0 0 7.9986 -0.7513 -3.9832 C 0 0 0 0 0 0 7.9596 0.6505 -4.1265 C 0 0 0 0 0 0 7.8486 1.4732 -2.9867 C 0 0 0 0 0 0 8.1335 -1.7548 -5.3780 Cl 0 0 0 0 0 0 4.8710 0.1183 0.1074 C 0 0 0 0 0 0 -4.8597 5.8484 -1.0955 H 0 0 0 0 0 0 -3.5942 6.8719 -1.7872 H 0 0 0 0 0 0 -4.2755 5.5525 -2.7381 H 0 0 0 0 0 0 -3.6526 3.1802 -2.2627 H 0 0 0 0 0 0 -1.9479 1.6424 -1.3574 H 0 0 0 0 0 0 -0.2682 4.8765 0.9637 H 0 0 0 0 0 0 -1.9681 6.4153 0.0488 H 0 0 0 0 0 0 -0.1756 1.3321 0.0511 H 0 0 0 0 0 0 1.5250 3.5794 0.6425 H 0 0 0 0 0 0 6.2589 4.6271 -0.6634 H 0 0 0 0 0 0 7.7691 -0.9537 -0.5728 H 0 0 0 0 0 0 7.9621 -2.4089 -2.5972 H 0 0 0 0 0 0 8.0163 1.0918 -5.1112 H 0 0 0 0 0 0 7.8213 2.5491 -3.0847 H 0 0 0 0 0 0 4.9474 -0.4344 -0.8288 H 0 0 0 0 0 0 5.7130 -0.1612 0.7370 H 0 0 0 0 0 0 3.9842 -0.2495 0.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01032888 > 32.7215 > 8.80159e-05 > 1 > ZINC01032888-1026 $$$$ ZINC01033978 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1657 -1.7625 1.5541 C 0 0 0 0 0 0 3.9881 -0.6109 1.5824 C 0 0 0 0 0 0 3.4872 0.6386 1.1552 C 0 0 0 0 0 0 2.1568 0.7031 0.7054 C 0 0 0 0 0 0 1.3489 -0.4281 0.6775 C 0 0 0 0 0 0 1.8315 -1.6797 1.0982 C 0 0 0 0 0 0 -0.0278 -0.1162 0.1582 C 0 0 0 0 0 0 -0.0416 1.4342 0.0802 C 0 0 0 0 0 0 1.4269 1.9208 0.2083 C 0 0 0 0 0 0 -0.7506 1.9691 -1.0818 N 0 0 0 0 0 0 -0.4911 1.8160 -2.3950 C 0 0 0 0 0 0 -1.3337 2.4378 -3.2108 N 0 0 0 0 0 0 -2.2324 3.0592 -2.3757 N 0 0 0 0 0 0 -1.8492 2.7549 -1.1304 C 0 0 0 0 0 0 -2.6846 3.3157 0.3264 S 0 0 0 0 0 0 -4.0222 4.2896 -0.4304 C 0 0 0 0 0 0 -4.9231 4.9066 0.6436 C 0 0 0 0 0 0 -6.2556 5.8776 -0.1397 S 0 0 0 0 0 0 -5.6229 7.0073 -0.8341 O 0 0 0 0 0 0 -7.1022 4.9360 -0.8851 O 0 0 0 0 0 0 -7.2020 6.5196 1.2379 C 0 0 0 0 0 0 -8.2647 5.7609 1.7677 C 0 0 0 0 0 0 -8.9849 6.2510 2.8767 C 0 0 0 0 0 0 -8.6353 7.4886 3.4535 C 0 0 0 0 0 0 -7.5654 8.2390 2.9256 C 0 0 0 0 0 0 -6.8422 7.7529 1.8167 C 0 0 0 0 0 0 -9.3255 7.9552 4.5187 F 0 0 0 0 0 0 0.5658 1.0711 -2.7959 O 0 0 0 0 0 0 3.5618 -2.7124 1.8823 H 0 0 0 0 0 0 5.0073 -0.6885 1.9321 H 0 0 0 0 0 0 4.1119 1.5198 1.1731 H 0 0 0 0 0 0 1.2007 -2.5564 1.0729 H 0 0 0 0 0 0 -0.7997 -0.5007 0.8257 H 0 0 0 0 0 0 -0.1494 -0.5886 -0.8167 H 0 0 0 0 0 0 -0.5434 1.7703 0.9868 H 0 0 0 0 0 0 1.8569 2.2204 -0.7477 H 0 0 0 0 0 0 1.5243 2.7534 0.9057 H 0 0 0 0 0 0 -3.5925 5.0759 -1.0536 H 0 0 0 0 0 0 -4.6116 3.6489 -1.0887 H 0 0 0 0 0 0 -5.3909 4.1382 1.2553 H 0 0 0 0 0 0 -4.3626 5.5779 1.2907 H 0 0 0 0 0 0 -8.5255 4.8145 1.3155 H 0 0 0 0 0 0 -9.8066 5.6825 3.2873 H 0 0 0 0 0 0 -7.3044 9.1867 3.3734 H 0 0 0 0 0 0 -6.0216 8.3209 1.4017 H 0 0 0 0 0 0 0.5609 1.0978 -3.7407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01033978 > -11.8962 > 7.141e-05 > 1 > ZINC01033978-1027 $$$$ ZINC01034237 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.3237 4.4215 -0.1627 C 0 0 0 0 0 0 1.2322 3.3691 -0.4403 C 0 0 0 0 0 0 0.8416 3.4793 -1.9302 C 0 0 0 0 0 0 -0.0194 3.6963 0.3977 C 0 0 0 0 0 0 1.7556 1.9724 -0.0590 C 0 0 0 0 0 0 2.1517 1.7169 1.2741 C 0 0 0 0 0 0 2.6342 0.4531 1.6638 C 0 0 0 0 0 0 2.7285 -0.5965 0.7215 C 0 0 0 0 0 0 2.3432 -0.3472 -0.6110 C 0 0 0 0 0 0 1.8608 0.9179 -0.9977 C 0 0 0 0 0 0 3.2145 -1.8981 1.0224 N 0 0 0 0 0 0 3.4591 -2.4853 2.2073 C 0 0 0 0 0 0 3.2859 -1.9540 3.3008 O 0 0 0 0 0 0 3.9801 -3.9226 2.1631 C 0 0 0 0 0 0 4.1533 -4.6285 0.4860 S 0 0 0 0 0 0 4.7532 -6.2310 0.9189 C 0 0 0 0 0 0 4.9710 -6.6701 2.1661 N 0 0 0 0 0 0 5.4578 -7.9689 2.0495 N 0 0 0 0 0 0 5.4952 -8.2108 0.7428 C 0 0 0 0 0 0 5.0708 -7.1726 0.0160 N 0 0 0 0 0 0 4.9709 -7.0986 -1.3893 C 0 0 0 0 0 0 6.0993 -7.3038 -2.2043 C 0 0 0 0 0 0 5.9439 -7.2198 -3.5988 C 0 0 0 0 0 0 4.6676 -6.9421 -4.1187 C 0 0 0 0 0 0 3.5829 -6.7518 -3.3428 N 0 0 0 0 0 0 3.7346 -6.8349 -2.0070 C 0 0 0 0 0 0 5.8989 -9.3558 0.1430 O 0 0 0 0 0 0 3.2309 4.2041 -0.7277 H 0 0 0 0 0 0 1.9941 5.4222 -0.4435 H 0 0 0 0 0 0 2.5990 4.4605 0.8912 H 0 0 0 0 0 0 0.0479 2.7783 -2.1915 H 0 0 0 0 0 0 0.4742 4.4776 -2.1702 H 0 0 0 0 0 0 1.6927 3.2889 -2.5852 H 0 0 0 0 0 0 0.1943 3.7163 1.4662 H 0 0 0 0 0 0 -0.4314 4.6715 0.1365 H 0 0 0 0 0 0 -0.8034 2.9552 0.2373 H 0 0 0 0 0 0 2.0905 2.4950 2.0198 H 0 0 0 0 0 0 2.9301 0.3202 2.6930 H 0 0 0 0 0 0 2.4091 -1.1283 -1.3543 H 0 0 0 0 0 0 1.5763 1.0505 -2.0294 H 0 0 0 0 0 0 3.3784 -2.5046 0.2322 H 0 0 0 0 0 0 4.9479 -3.9478 2.6652 H 0 0 0 0 0 0 3.3022 -4.5465 2.7468 H 0 0 0 0 0 0 7.0660 -7.5189 -1.7725 H 0 0 0 0 0 0 6.7846 -7.3688 -4.2599 H 0 0 0 0 0 0 4.5138 -6.8716 -5.1855 H 0 0 0 0 0 0 2.8422 -6.6834 -1.4173 H 0 0 0 0 0 0 6.0980 -9.9580 0.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01034237 > -63.3832 > 0.000108472 > 1 > ZINC01034237-1028 $$$$ ZINC01034363 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9043 6.1510 5.0897 C 0 0 0 0 0 0 -1.6227 4.6832 4.8437 C 0 0 0 0 0 0 -2.6776 3.7504 4.8559 C 0 0 0 0 0 0 -2.4237 2.3824 4.6287 C 0 0 0 0 0 0 -1.0972 1.9460 4.3881 C 0 0 0 0 0 0 -0.0339 2.8827 4.3794 C 0 0 0 0 0 0 -0.3045 4.2472 4.6084 C 0 0 0 0 0 0 1.3971 2.4406 4.1249 C 0 0 0 0 0 0 -0.8364 0.5780 4.1418 N 0 0 0 0 0 0 -0.5437 -0.3762 5.0328 C 0 0 0 0 0 0 -0.3544 -1.5647 4.4631 N 0 0 0 0 0 0 -0.5413 -1.3509 3.1000 N 0 0 0 0 0 0 -0.8289 -0.0486 2.9563 C 0 0 0 0 0 0 -1.1592 0.7670 1.4270 S 0 0 0 0 0 0 -0.9798 -0.6542 0.2942 C 0 0 0 0 0 0 -1.2024 -0.3275 -1.1831 C 0 0 0 0 0 0 -1.1000 -1.2286 -2.0107 O 0 0 0 0 0 0 -1.5003 0.9489 -1.4773 N 0 0 0 0 0 0 -1.7632 1.5845 -2.7225 C 0 0 0 0 0 0 -1.7544 0.9190 -3.9738 C 0 0 0 0 0 0 -2.0267 1.6286 -5.1597 C 0 0 0 0 0 0 -2.3101 3.0061 -5.1116 C 0 0 0 0 0 0 -2.3208 3.6743 -3.8732 C 0 0 0 0 0 0 -2.0492 2.9693 -2.6849 C 0 0 0 0 0 0 -2.0706 3.8215 -1.1798 Cl 0 0 0 0 0 0 -0.4638 -0.0986 6.3565 O 0 0 0 0 0 0 -3.5810 1.3984 4.6442 C 0 0 0 0 0 0 -1.8395 6.3726 6.1552 H 0 0 0 0 0 0 -1.1855 6.7794 4.5631 H 0 0 0 0 0 0 -2.9022 6.4200 4.7422 H 0 0 0 0 0 0 -3.6871 4.0884 5.0405 H 0 0 0 0 0 0 0.5026 4.9656 4.6034 H 0 0 0 0 0 0 1.4868 1.9911 3.1357 H 0 0 0 0 0 0 2.0901 3.2804 4.1762 H 0 0 0 0 0 0 1.7057 1.7059 4.8691 H 0 0 0 0 0 0 -1.6873 -1.4331 0.5809 H 0 0 0 0 0 0 0.0201 -1.0756 0.4028 H 0 0 0 0 0 0 -1.5436 1.5582 -0.6698 H 0 0 0 0 0 0 -1.5423 -0.1356 -4.0565 H 0 0 0 0 0 0 -2.0173 1.1108 -6.1083 H 0 0 0 0 0 0 -2.5187 3.5488 -6.0224 H 0 0 0 0 0 0 -2.5377 4.7315 -3.8316 H 0 0 0 0 0 0 -0.2487 -0.9143 6.7812 H 0 0 0 0 0 0 -3.4188 0.6331 5.4037 H 0 0 0 0 0 0 -4.5255 1.8954 4.8663 H 0 0 0 0 0 0 -3.6786 0.9097 3.6746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01034363 > -12.2667 > 5.29056e-05 > 1 > ZINC01034363-1029 $$$$ ZINC01034367 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -7.1759 2.3112 -9.0653 C 0 0 0 0 0 0 -8.4013 1.7836 -9.5044 C 0 0 0 0 0 0 -9.0980 0.8764 -8.6883 C 0 0 0 0 0 0 -8.5670 0.5019 -7.4397 C 0 0 0 0 0 0 -7.3189 1.0182 -6.9558 C 0 0 0 0 0 0 -6.6540 1.9297 -7.8147 C 0 0 0 0 0 0 -6.9760 0.4872 -5.6430 C 0 0 0 0 0 0 -7.9522 -0.3836 -5.2002 C 0 0 0 0 0 0 -9.2833 -0.6086 -6.2886 S 0 0 0 0 0 0 -5.7800 0.8022 -4.8618 C 0 0 0 0 0 0 -4.9035 1.5855 -5.2237 O 0 0 0 0 0 0 -5.6468 0.0926 -3.5091 C 0 0 0 0 0 0 -4.1188 0.5072 -2.6068 S 0 0 0 0 0 0 -4.3982 -0.4748 -1.1706 C 0 0 0 0 0 0 -5.4859 -1.2325 -0.9597 N 0 0 0 0 0 0 -5.3037 -1.8492 0.2734 N 0 0 0 0 0 0 -4.1227 -1.4161 0.7098 C 0 0 0 0 0 0 -3.5352 -0.5678 -0.1447 N 0 0 0 0 0 0 -2.2835 0.0754 -0.0001 C 0 0 0 0 0 0 -2.2093 1.4843 0.0535 C 0 0 0 0 0 0 -0.9621 2.1206 0.2019 C 0 0 0 0 0 0 0.2168 1.3583 0.3028 C 0 0 0 0 0 0 0.1487 -0.0579 0.2293 C 0 0 0 0 0 0 -1.1013 -0.6907 0.0920 C 0 0 0 0 0 0 1.2840 -0.8332 0.2981 O 0 0 0 0 0 0 2.4962 -0.1206 0.0777 C 0 0 0 0 0 0 2.4855 1.1763 0.9017 C 0 0 0 0 0 0 1.4181 2.0096 0.4633 O 0 0 0 0 0 0 -3.5302 -1.7527 1.8809 O 0 0 0 0 0 0 -6.6331 3.0098 -9.6868 H 0 0 0 0 0 0 -8.8045 2.0749 -10.4647 H 0 0 0 0 0 0 -10.0412 0.4628 -9.0131 H 0 0 0 0 0 0 -5.7099 2.3472 -7.4959 H 0 0 0 0 0 0 -7.9837 -0.9327 -4.2692 H 0 0 0 0 0 0 -5.6732 -0.9849 -3.6709 H 0 0 0 0 0 0 -6.5019 0.3592 -2.8881 H 0 0 0 0 0 0 -3.1058 2.0831 -0.0198 H 0 0 0 0 0 0 -0.9075 3.1983 0.2458 H 0 0 0 0 0 0 -1.1462 -1.7690 0.0518 H 0 0 0 0 0 0 3.3352 -0.7513 0.3719 H 0 0 0 0 0 0 2.6112 0.0960 -0.9854 H 0 0 0 0 0 0 2.3737 0.9595 1.9651 H 0 0 0 0 0 0 3.4260 1.7132 0.7782 H 0 0 0 0 0 0 -4.1297 -2.3373 2.3186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC01034367 > 15.4804 > 0.000127537 > 1 > ZINC01034367-1030 $$$$ ZINC01035618 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.0909 0.3791 -2.2359 C 0 0 0 0 0 0 -3.2817 0.2597 -0.7353 C 0 0 0 0 0 0 -4.2957 -0.5891 -0.2409 C 0 0 0 0 0 0 -4.4847 -0.7029 1.1494 C 0 0 0 0 0 0 -3.7514 -0.0393 2.0639 N 0 0 0 0 0 0 -2.7759 0.7725 1.5565 C 0 0 0 0 0 0 -2.4628 0.9892 0.1731 C 0 0 0 0 0 0 -1.3524 1.9249 0.0155 C 0 0 0 0 0 0 -0.9025 2.3848 1.2371 C 0 0 0 0 0 0 -1.7282 1.7039 2.6072 S 0 0 0 0 0 0 0.1585 3.3406 1.5349 C 0 0 0 0 0 0 1.2435 3.0067 2.2430 N 0 0 0 0 0 0 1.9944 4.1533 2.3483 N 0 0 0 0 0 0 1.2929 5.0970 1.7176 C 0 0 0 0 0 0 0.1363 4.6476 1.1927 N 0 0 0 0 0 0 -0.8901 5.3916 0.4776 C 0 0 0 0 0 0 -1.9586 5.9217 1.4118 C 0 0 0 0 0 0 -2.1739 7.2240 1.6507 C 0 0 0 0 0 0 1.8013 6.7779 1.5798 S 0 0 0 0 0 0 3.2914 6.6938 2.6272 C 0 0 0 0 0 0 4.0114 8.0372 2.7833 C 0 0 0 0 0 0 3.5744 9.0450 2.2246 O 0 0 0 0 0 0 5.2419 8.0546 3.6296 C 0 0 0 0 0 0 5.7359 6.8897 4.2682 C 0 0 0 0 0 0 6.9007 6.9478 5.0588 C 0 0 0 0 0 0 7.5852 8.1665 5.2213 C 0 0 0 0 0 0 7.1043 9.3295 4.5922 C 0 0 0 0 0 0 5.9400 9.2729 3.8016 C 0 0 0 0 0 0 -0.8372 2.2773 -1.2520 N 0 0 0 0 0 0 -5.5680 -1.6025 1.7043 C 0 0 0 0 0 0 -2.1059 0.0106 -2.5227 H 0 0 0 0 0 0 -3.8368 -0.1983 -2.7825 H 0 0 0 0 0 0 -3.1823 1.4201 -2.5477 H 0 0 0 0 0 0 -4.9264 -1.1486 -0.9173 H 0 0 0 0 0 0 -0.4239 6.2090 -0.0735 H 0 0 0 0 0 0 -1.3567 4.7495 -0.2681 H 0 0 0 0 0 0 -2.5735 5.1838 1.9084 H 0 0 0 0 0 0 -2.9517 7.5453 2.3283 H 0 0 0 0 0 0 -1.5760 7.9896 1.1764 H 0 0 0 0 0 0 3.0053 6.3329 3.6150 H 0 0 0 0 0 0 3.9842 5.9714 2.1961 H 0 0 0 0 0 0 5.2390 5.9359 4.1680 H 0 0 0 0 0 0 7.2704 6.0547 5.5423 H 0 0 0 0 0 0 8.4783 8.2096 5.8280 H 0 0 0 0 0 0 7.6278 10.2669 4.7152 H 0 0 0 0 0 0 5.5823 10.1754 3.3242 H 0 0 0 0 0 0 0.0877 2.6830 -1.3186 H 0 0 0 0 0 0 -1.1044 1.7296 -2.0582 H 0 0 0 0 0 0 -5.3216 -1.9370 2.7128 H 0 0 0 0 0 0 -6.5160 -1.0664 1.7441 H 0 0 0 0 0 0 -5.6959 -2.4864 1.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01035618 > 53.6237 > 9.94955e-05 > 1 > ZINC01035618-1031 $$$$ ZINC01038159 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9216 13.3574 2.1580 C 0 0 0 0 0 0 5.5073 11.9786 2.3854 C 0 0 0 0 0 0 5.5560 11.4382 3.6860 C 0 0 0 0 0 0 6.1087 10.1598 3.8995 C 0 0 0 0 0 0 6.6124 9.4227 2.8091 C 0 0 0 0 0 0 6.5572 9.9508 1.5007 C 0 0 0 0 0 0 6.0117 11.2360 1.2980 C 0 0 0 0 0 0 7.0215 9.2656 0.4410 N 0 0 0 0 0 0 7.1229 7.5638 0.2031 S 0 0 0 0 0 0 8.1359 7.0665 1.1453 O 0 0 0 0 0 0 7.2633 7.3951 -1.2499 O 0 0 0 0 0 0 5.5412 6.8929 0.6663 C 0 0 0 0 0 0 4.4014 6.9028 -0.0913 C 0 0 0 0 0 0 3.2942 6.2946 0.5715 C 0 0 0 0 0 0 3.6044 5.8226 1.8234 C 0 0 0 0 0 0 5.2820 6.1250 2.2090 S 0 0 0 0 0 0 2.7083 5.1257 2.8014 C 0 0 0 0 0 0 2.5833 3.6889 2.5778 N 0 0 0 0 0 0 2.1687 3.0837 1.4575 C 0 0 0 0 0 0 1.6398 3.6743 0.5188 O 0 0 0 0 0 0 2.2941 1.5872 1.4576 C 0 0 0 0 0 0 1.3176 0.8021 0.8052 C 0 0 0 0 0 0 1.4277 -0.6026 0.7825 C 0 0 0 0 0 0 2.5226 -1.2333 1.4024 C 0 0 0 0 0 0 3.5103 -0.4586 2.0396 C 0 0 0 0 0 0 3.4009 0.9465 2.0640 C 0 0 0 0 0 0 2.6584 -2.9522 1.3759 Cl 0 0 0 0 0 0 6.1746 9.5819 5.2982 C 0 0 0 0 0 0 5.7048 14.1134 2.2197 H 0 0 0 0 0 0 4.4539 13.4258 1.1755 H 0 0 0 0 0 0 4.1630 13.5875 2.9068 H 0 0 0 0 0 0 5.1754 12.0080 4.5221 H 0 0 0 0 0 0 7.0521 8.4529 2.9904 H 0 0 0 0 0 0 5.9708 11.6593 0.3048 H 0 0 0 0 0 0 7.1013 9.7743 -0.4225 H 0 0 0 0 0 0 4.3359 7.3191 -1.0858 H 0 0 0 0 0 0 2.3203 6.2115 0.1089 H 0 0 0 0 0 0 1.7119 5.5687 2.7607 H 0 0 0 0 0 0 3.0707 5.2881 3.8168 H 0 0 0 0 0 0 2.9215 3.0826 3.3069 H 0 0 0 0 0 0 0.4793 1.2820 0.3190 H 0 0 0 0 0 0 0.6751 -1.1970 0.2853 H 0 0 0 0 0 0 4.3564 -0.9458 2.5021 H 0 0 0 0 0 0 4.1818 1.5247 2.5364 H 0 0 0 0 0 0 7.1309 9.8273 5.7608 H 0 0 0 0 0 0 5.3766 9.9808 5.9249 H 0 0 0 0 0 0 6.0732 8.4964 5.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01038159 > -25.2295 > 5.31223e-05 > 1 > ZINC01038159-1032 $$$$ ZINC01040192 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.7985 0.1362 -6.8425 C 0 0 0 0 0 0 7.4305 0.6099 -5.5594 O 0 0 0 0 0 0 7.8670 1.8167 -5.1539 C 0 0 0 0 0 0 8.5805 2.5460 -5.8455 O 0 0 0 0 0 0 7.3986 2.1786 -3.7847 C 0 0 0 0 0 0 7.7823 3.4202 -3.2286 C 0 0 0 0 0 0 7.3552 3.7925 -1.9391 C 0 0 0 0 0 0 6.5373 2.9276 -1.1847 C 0 0 0 0 0 0 6.1499 1.6877 -1.7317 C 0 0 0 0 0 0 6.5765 1.3148 -3.0213 C 0 0 0 0 0 0 6.0637 3.3361 0.2038 C 0 0 0 0 0 0 4.7825 4.0199 0.2184 N 0 0 0 0 0 0 4.7797 5.4105 -0.0150 C 0 0 0 0 0 0 5.8201 6.0682 -0.0823 O 0 0 0 0 0 0 3.4582 6.0045 -0.1641 C 0 0 0 0 0 0 2.3266 5.2642 -0.1030 C 0 0 0 0 0 0 2.3685 3.8850 0.1083 N 0 0 0 0 0 0 3.6144 3.2322 0.2678 C 0 0 0 0 0 0 3.6642 2.0117 0.4437 O 0 0 0 0 0 0 1.1631 3.1181 0.0729 C 0 0 0 0 0 0 0.7326 2.4129 1.2190 C 0 0 0 0 0 0 -0.4598 1.6646 1.1846 C 0 0 0 0 0 0 -1.2304 1.6148 0.0067 C 0 0 0 0 0 0 -0.8046 2.3122 -1.1431 C 0 0 0 0 0 0 0.3874 3.0610 -1.1074 C 0 0 0 0 0 0 -1.7467 2.2833 -2.6385 S 0 0 0 0 0 0 -2.8629 0.8553 -2.5690 C 0 0 0 0 0 0 1.0969 5.8987 -0.2203 N 0 0 0 0 0 0 8.8826 0.0523 -6.9293 H 0 0 0 0 0 0 7.3652 -0.8491 -7.0135 H 0 0 0 0 0 0 7.4378 0.8079 -7.6226 H 0 0 0 0 0 0 8.4081 4.0973 -3.7933 H 0 0 0 0 0 0 7.6542 4.7487 -1.5329 H 0 0 0 0 0 0 5.5189 1.0180 -1.1643 H 0 0 0 0 0 0 6.2617 0.3589 -3.4143 H 0 0 0 0 0 0 6.7922 3.9877 0.6895 H 0 0 0 0 0 0 5.9894 2.4690 0.8622 H 0 0 0 0 0 0 3.4018 7.0705 -0.3260 H 0 0 0 0 0 0 1.3201 2.4416 2.1257 H 0 0 0 0 0 0 -0.7823 1.1267 2.0640 H 0 0 0 0 0 0 -2.1438 1.0412 0.0025 H 0 0 0 0 0 0 0.7103 3.5894 -1.9928 H 0 0 0 0 0 0 -3.6170 0.9903 -1.7938 H 0 0 0 0 0 0 -3.3755 0.7377 -3.5238 H 0 0 0 0 0 0 -2.3034 -0.0580 -2.3652 H 0 0 0 0 0 0 0.2327 5.3738 -0.1862 H 0 0 0 0 0 0 1.0031 6.8880 -0.4016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01040192 > 31.0317 > 9.84559e-05 > 1 > ZINC01040192-1033 $$$$ ZINC01040194 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.9897 8.1534 -6.7186 C 0 0 0 0 0 0 5.3724 8.0297 -5.4498 O 0 0 0 0 0 0 4.6030 9.0343 -4.9919 C 0 0 0 0 0 0 4.3977 10.0724 -5.6238 O 0 0 0 0 0 0 4.0246 8.7611 -3.6442 C 0 0 0 0 0 0 3.2016 9.7354 -3.0348 C 0 0 0 0 0 0 2.6399 9.5083 -1.7635 C 0 0 0 0 0 0 2.8934 8.3014 -1.0813 C 0 0 0 0 0 0 3.7126 7.3241 -1.6815 C 0 0 0 0 0 0 4.2748 7.5512 -2.9527 C 0 0 0 0 0 0 2.2705 8.0453 0.2839 C 0 0 0 0 0 0 0.9790 7.3306 0.2000 N 0 0 0 0 0 0 -0.1343 8.0901 -0.0137 C 0 0 0 0 0 0 -0.1795 9.3227 -0.0394 O 0 0 0 0 0 0 -1.3495 7.3239 -0.2103 C 0 0 0 0 0 0 -1.4101 5.9765 -0.1923 C 0 0 0 0 0 0 -2.7255 5.5429 -0.3914 N 0 0 0 0 0 0 -3.3990 6.6891 -0.5335 C 0 0 0 0 0 0 -2.6301 7.7862 -0.4355 N 0 0 0 0 0 0 -2.9097 8.7548 -0.5036 H 0 0 0 0 0 0 -0.2003 5.2713 0.0465 N 0 0 0 0 0 0 0.9886 5.9466 0.2129 C 0 0 0 0 0 0 2.0434 5.3234 0.3681 O 0 0 0 0 0 0 -0.2884 3.8429 0.0398 C 0 0 0 0 0 0 -0.8741 3.1637 -1.0540 C 0 0 0 0 0 0 -0.9621 1.7585 -1.0581 C 0 0 0 0 0 0 -0.4660 1.0148 0.0294 C 0 0 0 0 0 0 0.1209 1.6796 1.1261 C 0 0 0 0 0 0 0.2064 3.0854 1.1284 C 0 0 0 0 0 0 0.7532 0.7882 2.5177 S 0 0 0 0 0 0 0.7173 -0.9828 2.1286 C 0 0 0 0 0 0 6.5734 7.2593 -6.9368 H 0 0 0 0 0 0 5.2424 8.2735 -7.5040 H 0 0 0 0 0 0 6.6604 9.0133 -6.7419 H 0 0 0 0 0 0 2.9964 10.6669 -3.5441 H 0 0 0 0 0 0 2.0101 10.2650 -1.3167 H 0 0 0 0 0 0 3.9130 6.3930 -1.1693 H 0 0 0 0 0 0 4.8988 6.7835 -3.3871 H 0 0 0 0 0 0 2.1551 8.9988 0.8034 H 0 0 0 0 0 0 2.9894 7.5056 0.9032 H 0 0 0 0 0 0 -4.4653 6.7262 -0.7074 H 0 0 0 0 0 0 -1.2641 3.7193 -1.8950 H 0 0 0 0 0 0 -1.4154 1.2514 -1.8969 H 0 0 0 0 0 0 -0.5482 -0.0600 0.0068 H 0 0 0 0 0 0 0.6589 3.5797 1.9756 H 0 0 0 0 0 0 1.1547 -1.5521 2.9489 H 0 0 0 0 0 0 -0.3075 -1.3252 1.9852 H 0 0 0 0 0 0 1.2914 -1.1885 1.2249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01040194 > 11.9072 > 7.50775e-05 > 1 > ZINC01040194-1034 $$$$ ZINC01040424 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.2313 -3.1377 -9.1036 C 0 0 0 0 0 0 10.1803 -3.2557 -7.7018 C 0 0 0 0 0 0 8.9439 -3.1738 -7.0322 C 0 0 0 0 0 0 7.7485 -2.9617 -7.7590 C 0 0 0 0 0 0 7.8077 -2.8621 -9.1657 C 0 0 0 0 0 0 9.0445 -2.9446 -9.8357 C 0 0 0 0 0 0 6.4343 -2.8773 -7.0917 C 0 0 0 0 0 0 6.1546 -2.1875 -6.0374 N 0 0 0 0 0 0 7.0952 -1.3480 -5.5137 N 0 0 0 0 0 0 6.9785 -0.6340 -4.3689 C 0 0 0 0 0 0 8.2546 0.2862 -3.8351 S 0 0 0 0 0 0 5.7658 -0.8219 -3.7829 N 0 0 0 0 0 0 5.2448 -0.2878 -2.5753 C 0 0 0 0 0 0 5.3352 1.0868 -2.2498 C 0 0 0 0 0 0 4.7601 1.5734 -1.0591 C 0 0 0 0 0 0 4.0697 0.6914 -0.2068 C 0 0 0 0 0 0 3.9633 -0.6753 -0.5276 C 0 0 0 0 0 0 4.5421 -1.1611 -1.7170 C 0 0 0 0 0 0 3.3189 1.3117 1.2979 S 0 0 0 0 0 0 4.0326 2.5300 1.7077 O 0 0 0 0 0 0 3.1543 0.1880 2.2320 O 0 0 0 0 0 0 1.7314 1.7916 0.7851 N 0 0 0 0 0 0 0.6936 0.7672 0.5552 C 0 0 0 0 0 0 0.4806 0.5078 -0.9472 C 0 0 0 0 0 0 0.1953 1.8124 -1.7006 C 0 0 0 0 0 0 1.3342 2.8097 -1.4573 C 0 0 0 0 0 0 1.5491 3.0574 0.0471 C 0 0 0 0 0 0 11.1803 -3.2009 -9.6174 H 0 0 0 0 0 0 11.0899 -3.4141 -7.1397 H 0 0 0 0 0 0 8.9205 -3.2872 -5.9570 H 0 0 0 0 0 0 6.9045 -2.7117 -9.7402 H 0 0 0 0 0 0 9.0831 -2.8592 -10.9123 H 0 0 0 0 0 0 5.6237 -3.4487 -7.5454 H 0 0 0 0 0 0 7.9639 -1.2731 -6.0281 H 0 0 0 0 0 0 5.2072 -1.5282 -4.2403 H 0 0 0 0 0 0 5.8462 1.7762 -2.9064 H 0 0 0 0 0 0 4.8372 2.6186 -0.7970 H 0 0 0 0 0 0 3.4351 -1.3393 0.1410 H 0 0 0 0 0 0 4.4541 -2.2106 -1.9581 H 0 0 0 0 0 0 -0.2367 1.1128 1.0073 H 0 0 0 0 0 0 0.9545 -0.1578 1.0708 H 0 0 0 0 0 0 -0.3463 -0.1897 -1.0860 H 0 0 0 0 0 0 1.3601 0.0242 -1.3716 H 0 0 0 0 0 0 0.0858 1.6169 -2.7677 H 0 0 0 0 0 0 -0.7492 2.2384 -1.3596 H 0 0 0 0 0 0 2.2517 2.4350 -1.9101 H 0 0 0 0 0 0 1.1143 3.7538 -1.9571 H 0 0 0 0 0 0 0.6855 3.5768 0.4639 H 0 0 0 0 0 0 2.4037 3.7158 0.2084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01040424 > 13.3417 > 0.000107374 > 1 > ZINC01040424-1035 $$$$ ZINC01040425 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.3045 -2.8668 -10.5984 C 0 0 0 0 0 0 4.6697 -3.0218 -10.9042 C 0 0 0 0 0 0 5.6378 -2.9112 -9.8864 C 0 0 0 0 0 0 5.2503 -2.6450 -8.5545 C 0 0 0 0 0 0 3.8758 -2.4904 -8.2564 C 0 0 0 0 0 0 2.9078 -2.6010 -9.2742 C 0 0 0 0 0 0 6.2860 -2.5357 -7.5149 C 0 0 0 0 0 0 6.0032 -2.3051 -6.2817 N 0 0 0 0 0 0 7.0535 -2.2249 -5.4176 N 0 0 0 0 0 0 6.9693 -1.9990 -4.0843 C 0 0 0 0 0 0 8.3512 -1.9609 -3.1626 S 0 0 0 0 0 0 5.6784 -1.8585 -3.6798 N 0 0 0 0 0 0 5.1494 -1.6321 -2.3822 C 0 0 0 0 0 0 5.6646 -0.6406 -1.5132 C 0 0 0 0 0 0 5.0722 -0.4242 -0.2532 C 0 0 0 0 0 0 3.9469 -1.1793 0.1273 C 0 0 0 0 0 0 3.4194 -2.1595 -0.7348 C 0 0 0 0 0 0 4.0152 -2.3772 -1.9931 C 0 0 0 0 0 0 3.1780 -0.8908 1.7205 S 0 0 0 0 0 0 4.1844 -0.3205 2.6280 O 0 0 0 0 0 0 2.4242 -2.0959 2.0973 O 0 0 0 0 0 0 2.0190 0.3574 1.3856 N 0 0 0 0 0 0 0.7517 0.0196 0.7084 C 0 0 0 0 0 0 0.7767 0.4337 -0.7740 C 0 0 0 0 0 0 1.1502 1.9126 -0.9307 C 0 0 0 0 0 0 2.4967 2.1810 -0.2482 C 0 0 0 0 0 0 2.4688 1.7554 1.2313 C 0 0 0 0 0 0 2.5618 -2.9517 -11.3792 H 0 0 0 0 0 0 4.9747 -3.2259 -11.9206 H 0 0 0 0 0 0 6.6816 -3.0332 -10.1387 H 0 0 0 0 0 0 3.5528 -2.2855 -7.2459 H 0 0 0 0 0 0 1.8601 -2.4816 -9.0384 H 0 0 0 0 0 0 7.3257 -2.6586 -7.8242 H 0 0 0 0 0 0 7.9766 -2.3526 -5.8099 H 0 0 0 0 0 0 5.0091 -2.0481 -4.4117 H 0 0 0 0 0 0 6.5161 -0.0421 -1.8032 H 0 0 0 0 0 0 5.4682 0.3209 0.4212 H 0 0 0 0 0 0 2.5592 -2.7343 -0.4238 H 0 0 0 0 0 0 3.6036 -3.1295 -2.6503 H 0 0 0 0 0 0 -0.0609 0.5334 1.2233 H 0 0 0 0 0 0 0.5438 -1.0468 0.8051 H 0 0 0 0 0 0 -0.1990 0.2474 -1.2242 H 0 0 0 0 0 0 1.4872 -0.1840 -1.3229 H 0 0 0 0 0 0 1.2019 2.1801 -1.9865 H 0 0 0 0 0 0 0.3772 2.5394 -0.4842 H 0 0 0 0 0 0 3.2873 1.6487 -0.7763 H 0 0 0 0 0 0 2.7453 3.2405 -0.3207 H 0 0 0 0 0 0 1.7875 2.3990 1.7889 H 0 0 0 0 0 0 3.4508 1.8893 1.6868 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01040425 > 9.07825 > 8.58229e-05 > 1 > ZINC01040425-1036 $$$$ ZINC01040433 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -15.6330 -3.3081 7.6165 C 0 0 0 0 0 0 -15.5054 -2.6305 6.2494 C 0 0 0 0 0 0 -14.1961 -2.1077 6.1098 O 0 0 0 0 0 0 -13.8584 -1.4602 4.9779 C 0 0 0 0 0 0 -14.6318 -1.2964 4.0323 O 0 0 0 0 0 0 -12.4512 -0.9642 4.9865 C 0 0 0 0 0 0 -11.9612 -0.2521 3.8684 C 0 0 0 0 0 0 -10.6387 0.2326 3.8479 C 0 0 0 0 0 0 -9.7872 0.0278 4.9518 C 0 0 0 0 0 0 -10.2618 -0.7051 6.0622 C 0 0 0 0 0 0 -11.5847 -1.1888 6.0833 C 0 0 0 0 0 0 -8.4511 0.4971 4.8552 N 0 0 0 0 0 0 -7.6775 1.1440 5.7681 C 0 0 0 0 0 0 -8.0655 1.6043 7.3178 S 0 0 0 0 0 0 -6.4591 1.4462 5.2579 N 0 0 0 0 0 0 -6.0445 1.1628 3.9925 N 0 0 0 0 0 0 -4.8615 1.5317 3.6539 C 0 0 0 0 0 0 -4.2776 1.2967 2.3143 C 0 0 0 0 0 0 -2.9416 1.7196 2.1337 C 0 0 0 0 0 0 -2.2687 1.5537 0.9107 C 0 0 0 0 0 0 -2.9559 0.9465 -0.1633 C 0 0 0 0 0 0 -4.2864 0.5202 -0.0038 C 0 0 0 0 0 0 -4.9699 0.6851 1.2282 C 0 0 0 0 0 0 -6.2793 0.2768 1.4005 O 0 0 0 0 0 0 -6.9505 -0.3750 0.3320 C 0 0 0 0 0 0 -0.9680 2.0024 0.8481 O 0 0 0 0 0 0 -0.2625 1.8476 -0.3749 C 0 0 0 0 0 0 -14.9173 -4.1242 7.7177 H 0 0 0 0 0 0 -15.4505 -2.5984 8.4237 H 0 0 0 0 0 0 -16.6327 -3.7205 7.7531 H 0 0 0 0 0 0 -16.2370 -1.8263 6.1579 H 0 0 0 0 0 0 -15.7045 -3.3486 5.4526 H 0 0 0 0 0 0 -12.6031 -0.0730 3.0171 H 0 0 0 0 0 0 -10.2862 0.7737 2.9819 H 0 0 0 0 0 0 -9.6161 -0.9039 6.9051 H 0 0 0 0 0 0 -11.9203 -1.7354 6.9525 H 0 0 0 0 0 0 -8.0214 0.4395 3.9416 H 0 0 0 0 0 0 -5.8078 1.9368 5.8546 H 0 0 0 0 0 0 -4.2360 2.0481 4.3842 H 0 0 0 0 0 0 -2.4051 2.1848 2.9480 H 0 0 0 0 0 0 -2.4858 0.7959 -1.1230 H 0 0 0 0 0 0 -4.7632 0.0656 -0.8578 H 0 0 0 0 0 0 -7.9559 -0.6459 0.6544 H 0 0 0 0 0 0 -7.0494 0.2785 -0.5356 H 0 0 0 0 0 0 -6.4407 -1.2943 0.0405 H 0 0 0 0 0 0 -0.1693 0.7965 -0.6514 H 0 0 0 0 0 0 0.7448 2.2486 -0.2623 H 0 0 0 0 0 0 -0.7456 2.3941 -1.1860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01040433 > 19.9479 > 0.00011046 > 1 > ZINC01040433-1037 $$$$ ZINC01041321 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -9.3388 9.6468 -1.1583 C 0 0 0 0 0 0 -9.2556 8.3773 -2.0103 C 0 0 0 0 0 0 -8.0937 7.6509 -1.6506 O 0 0 0 0 0 0 -7.8150 6.4931 -2.2802 C 0 0 0 0 0 0 -8.5263 6.0120 -3.1642 O 0 0 0 0 0 0 -6.5576 5.8525 -1.7950 C 0 0 0 0 0 0 -6.1331 4.6350 -2.3736 C 0 0 0 0 0 0 -4.9484 4.0076 -1.9408 C 0 0 0 0 0 0 -4.1584 4.5947 -0.9324 C 0 0 0 0 0 0 -4.5896 5.7985 -0.3318 C 0 0 0 0 0 0 -5.7737 6.4264 -0.7655 C 0 0 0 0 0 0 -2.9996 3.8966 -0.5015 N 0 0 0 0 0 0 -1.7471 4.3600 -0.2455 C 0 0 0 0 0 0 -1.1661 5.9111 -0.3780 S 0 0 0 0 0 0 -0.9129 3.3636 0.1351 N 0 0 0 0 0 0 -1.2447 2.0478 0.2828 N 0 0 0 0 0 0 -0.3710 1.2150 0.7384 C 0 0 0 0 0 0 0.9693 1.5484 1.2614 C 0 0 0 0 0 0 2.0709 0.7587 0.8712 C 0 0 0 0 0 0 3.3624 1.0409 1.3606 C 0 0 0 0 0 0 3.5773 2.1119 2.2589 C 0 0 0 0 0 0 2.4678 2.8917 2.6599 C 0 0 0 0 0 0 1.1761 2.6106 2.1714 C 0 0 0 0 0 0 4.9318 2.4050 2.7732 N 0 3 0 0 0 0 5.0625 3.3373 3.5594 O 0 0 0 0 0 0 5.8598 1.6996 2.3911 O 0 5 0 0 0 0 -10.2249 10.2278 -1.4138 H 0 0 0 0 0 0 -9.3924 9.4036 -0.0969 H 0 0 0 0 0 0 -8.4660 10.2812 -1.3146 H 0 0 0 0 0 0 -9.2174 8.6365 -3.0695 H 0 0 0 0 0 0 -10.1416 7.7600 -1.8546 H 0 0 0 0 0 0 -6.7186 4.1756 -3.1578 H 0 0 0 0 0 0 -4.6456 3.0774 -2.3990 H 0 0 0 0 0 0 -4.0172 6.2500 0.4654 H 0 0 0 0 0 0 -6.0694 7.3525 -0.2941 H 0 0 0 0 0 0 -3.0731 2.8904 -0.4676 H 0 0 0 0 0 0 0.0488 3.6092 0.3288 H 0 0 0 0 0 0 -0.6389 0.1576 0.7317 H 0 0 0 0 0 0 1.9343 -0.0659 0.1852 H 0 0 0 0 0 0 4.1949 0.4284 1.0437 H 0 0 0 0 0 0 2.6059 3.7098 3.3532 H 0 0 0 0 0 0 0.3433 3.2103 2.5135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01041321 > 27.4414 > 6.23547e-05 > 1 > ZINC01041321-1038 $$$$ ZINC01041322 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -8.7674 -5.1575 -2.5949 C 0 0 0 0 0 0 -8.7724 -4.2418 -1.3678 C 0 0 0 0 0 0 -7.5140 -3.5996 -1.2613 O 0 0 0 0 0 0 -7.2905 -2.7449 -0.2445 C 0 0 0 0 0 0 -8.1324 -2.4754 0.6142 O 0 0 0 0 0 0 -5.9193 -2.1567 -0.2668 C 0 0 0 0 0 0 -5.5389 -1.2491 0.7476 C 0 0 0 0 0 0 -4.2504 -0.6799 0.7572 C 0 0 0 0 0 0 -3.3136 -1.0204 -0.2390 C 0 0 0 0 0 0 -3.6949 -1.9075 -1.2702 C 0 0 0 0 0 0 -4.9831 -2.4775 -1.2789 C 0 0 0 0 0 0 -2.0461 -0.3817 -0.2098 N 0 0 0 0 0 0 -0.8022 -0.9027 -0.3846 C 0 0 0 0 0 0 -0.3717 -2.4831 -0.6655 S 0 0 0 0 0 0 0.1591 0.0449 -0.2667 N 0 0 0 0 0 0 -0.0489 1.3677 -0.0148 N 0 0 0 0 0 0 0.9960 2.1125 0.0651 C 0 0 0 0 0 0 0.9130 3.5581 0.3290 C 0 0 0 0 0 0 -0.3278 4.2152 0.4957 C 0 0 0 0 0 0 -0.3747 5.6013 0.7473 C 0 0 0 0 0 0 0.8151 6.3599 0.8377 C 0 0 0 0 0 0 2.0538 5.6985 0.6701 C 0 0 0 0 0 0 2.1024 4.3123 0.4183 C 0 0 0 0 0 0 0.7654 7.8133 1.1016 N 0 3 0 0 0 0 1.8267 8.4249 1.1695 O 0 0 0 0 0 0 -0.3343 8.3388 1.2404 O 0 5 0 0 0 0 -8.5859 -4.5891 -3.5073 H 0 0 0 0 0 0 -7.9910 -5.9185 -2.5124 H 0 0 0 0 0 0 -9.7250 -5.6668 -2.7025 H 0 0 0 0 0 0 -8.9695 -4.8225 -0.4653 H 0 0 0 0 0 0 -9.5629 -3.4953 -1.4577 H 0 0 0 0 0 0 -6.2391 -0.9857 1.5281 H 0 0 0 0 0 0 -3.9840 0.0110 1.5437 H 0 0 0 0 0 0 -3.0038 -2.1579 -2.0620 H 0 0 0 0 0 0 -5.2395 -3.1617 -2.0748 H 0 0 0 0 0 0 -2.0416 0.5862 0.0755 H 0 0 0 0 0 0 1.1190 -0.2542 -0.3718 H 0 0 0 0 0 0 1.9892 1.6780 -0.0641 H 0 0 0 0 0 0 -1.2547 3.6629 0.4312 H 0 0 0 0 0 0 -1.3335 6.0847 0.8714 H 0 0 0 0 0 0 2.9763 6.2582 0.7350 H 0 0 0 0 0 0 3.0640 3.8341 0.2945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01041322 > 22.6145 > 6.52125e-05 > 1 > ZINC01041322-1039 $$$$ ZINC01041819 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.7381 -0.2862 1.6674 C 0 0 0 0 0 0 9.5938 -1.6012 2.1516 C 0 0 0 0 0 0 8.3246 -2.2215 2.1898 C 0 0 0 0 0 0 7.2029 -1.4950 1.7320 C 0 0 0 0 0 0 7.3468 -0.1805 1.2481 C 0 0 0 0 0 0 8.6163 0.4400 1.2098 C 0 0 0 0 0 0 8.7648 1.8050 0.7072 C 0 0 0 0 0 0 9.8456 2.6272 0.5392 C 0 0 0 0 0 0 9.3485 3.8492 0.0030 C 0 0 0 0 0 0 7.9964 3.6879 -0.1185 C 0 0 0 0 0 0 7.6324 2.4462 0.3085 O 0 0 0 0 0 0 6.9702 4.5768 -0.5996 C 0 0 0 0 0 0 5.7354 4.2265 -0.6263 N 0 0 0 0 0 0 4.8319 5.1278 -1.1008 N 0 0 0 0 0 0 3.4983 4.9139 -1.2040 C 0 0 0 0 0 0 2.4855 6.0807 -1.8100 S 0 0 0 0 0 0 3.1429 3.6809 -0.7703 N 0 0 0 0 0 0 1.7975 3.1265 -0.7749 C 0 0 0 0 0 0 1.7569 1.9296 0.1816 C 0 0 1 0 0 0 1.9284 2.2653 1.2061 H 0 0 0 0 0 0 0.4626 1.1236 0.1289 C 0 0 0 0 0 0 0.9302 -0.2269 0.6258 C 0 0 0 0 0 0 2.3125 -0.3371 -0.0122 C 0 0 0 0 0 0 2.7890 1.0001 -0.1446 O 0 0 0 0 0 0 8.1737 -3.6003 2.6975 N 0 3 0 0 0 0 7.0504 -4.0951 2.7108 O 0 0 0 0 0 0 9.1787 -4.1899 3.0838 O 0 5 0 0 0 0 10.7237 0.1565 1.6531 H 0 0 0 0 0 0 10.4656 -2.1384 2.4968 H 0 0 0 0 0 0 6.2218 -1.9476 1.7509 H 0 0 0 0 0 0 6.4658 0.3456 0.9050 H 0 0 0 0 0 0 10.8685 2.3757 0.7741 H 0 0 0 0 0 0 9.9104 4.7335 -0.2602 H 0 0 0 0 0 0 7.2887 5.5630 -0.9414 H 0 0 0 0 0 0 5.1886 6.0232 -1.4053 H 0 0 0 0 0 0 3.8836 3.0677 -0.4547 H 0 0 0 0 0 0 1.5477 2.8192 -1.7909 H 0 0 0 0 0 0 1.0643 3.8728 -0.4660 H 0 0 0 0 0 0 0.1028 1.0396 -0.8977 H 0 0 0 0 0 0 -0.3325 1.5556 0.7373 H 0 0 0 0 0 0 1.0199 -0.2163 1.7130 H 0 0 0 0 0 0 0.2656 -1.0447 0.3455 H 0 0 0 0 0 0 2.9959 -0.9475 0.5791 H 0 0 0 0 0 0 2.2402 -0.7786 -1.0070 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01041819 > 19_R_24_18_21_20 > 10.7553 > 5.13469e-05 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC01041819-1040 $$$$ ZINC01041821 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3978 7.6376 -0.0358 C 0 0 0 0 0 0 -1.4489 8.5724 -0.1116 C 0 0 0 0 0 0 -2.7896 8.1431 -0.2346 C 0 0 0 0 0 0 -3.0541 6.7562 -0.2803 C 0 0 0 0 0 0 -2.0037 5.8215 -0.2043 C 0 0 0 0 0 0 -0.6626 6.2508 -0.0811 C 0 0 0 0 0 0 0.4274 5.2795 -0.0015 C 0 0 0 0 0 0 1.7875 5.4040 0.0822 C 0 0 0 0 0 0 2.3154 4.0822 0.1322 C 0 0 0 0 0 0 1.2387 3.2416 0.0764 C 0 0 0 0 0 0 0.0853 3.9623 -0.0050 O 0 0 0 0 0 0 1.1492 1.8040 0.0902 C 0 0 0 0 0 0 0.0169 1.2020 0.0316 N 0 0 0 0 0 0 0.0201 -0.1595 0.0488 N 0 0 0 0 0 0 -1.0844 -0.9413 -0.0149 C 0 0 0 0 0 0 -0.9686 -2.5965 0.0136 S 0 0 0 0 0 0 -2.2220 -0.2114 -0.1048 N 0 0 0 0 0 0 -3.5734 -0.7388 -0.2180 C 0 0 0 0 0 0 -4.5618 0.3616 0.1836 C 0 0 2 0 0 0 -4.4354 0.6138 1.2387 H 0 0 0 0 0 0 -6.0260 0.0367 -0.1011 C 0 0 0 0 0 0 -6.6617 1.4027 -0.3306 C 0 0 0 0 0 0 -5.4754 2.3677 -0.4102 C 0 0 0 0 0 0 -4.3432 1.5306 -0.5915 O 0 0 0 0 0 0 -3.8915 9.1235 -0.3133 N 0 3 0 0 0 0 -5.0396 8.7005 -0.4130 O 0 0 0 0 0 0 -3.6101 10.3177 -0.2746 O 0 5 0 0 0 0 0.6152 8.0017 0.0584 H 0 0 0 0 0 0 -1.2235 9.6287 -0.0748 H 0 0 0 0 0 0 -4.0711 6.4032 -0.3752 H 0 0 0 0 0 0 -2.2431 4.7672 -0.2437 H 0 0 0 0 0 0 2.3328 6.3351 0.1037 H 0 0 0 0 0 0 3.3519 3.7856 0.2005 H 0 0 0 0 0 0 2.0863 1.2484 0.1527 H 0 0 0 0 0 0 0.9181 -0.6192 0.1120 H 0 0 0 0 0 0 -2.1250 0.7951 -0.1433 H 0 0 0 0 0 0 -3.7418 -1.0552 -1.2479 H 0 0 0 0 0 0 -3.7107 -1.6112 0.4222 H 0 0 0 0 0 0 -6.1116 -0.5613 -1.0094 H 0 0 0 0 0 0 -6.4929 -0.5200 0.7119 H 0 0 0 0 0 0 -7.2338 1.4063 -1.2591 H 0 0 0 0 0 0 -7.3367 1.6818 0.4792 H 0 0 0 0 0 0 -5.5715 3.0882 -1.2232 H 0 0 0 0 0 0 -5.3662 2.9221 0.5234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01041821 > 19_S_24_18_21_20 > 10.82 > 8.21229e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC01041821-1041 $$$$ ZINC01042820 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.2899 1.9429 -1.1649 C 0 0 0 0 0 0 2.6118 1.8123 0.2110 C 0 0 0 0 0 0 3.3698 2.6583 1.2500 C 0 0 0 0 0 0 2.6847 0.3320 0.6470 C 0 0 0 0 0 0 1.1848 2.2950 0.1151 C 0 0 0 0 0 0 0.1272 1.5157 0.3820 N 0 0 0 0 0 0 0.1152 0.5521 0.6669 H 0 0 0 0 0 0 -0.9182 2.3204 0.1744 C 0 0 0 0 0 0 -0.5558 3.5491 -0.2002 N 0 0 0 0 0 0 0.8265 3.5328 -0.2403 N 0 0 0 0 0 0 -2.5615 1.7473 0.4032 S 0 0 0 0 0 0 -3.4511 3.1699 -0.2960 C 0 0 0 0 0 0 -4.9240 2.8988 -0.2582 C 0 0 0 0 0 0 -5.6890 2.6522 0.8540 C 0 0 0 0 0 0 -7.3605 2.3795 0.4475 S 0 0 0 0 0 0 -6.9592 2.6134 -1.2564 C 0 0 0 0 0 0 -5.6603 2.8737 -1.4456 N 0 0 0 0 0 0 -7.9673 2.5272 -2.3178 C 0 0 0 0 0 0 -7.6115 2.8404 -3.6491 C 0 0 0 0 0 0 -8.5636 2.7671 -4.6845 C 0 0 0 0 0 0 -9.8914 2.3859 -4.4074 C 0 0 0 0 0 0 -10.2491 2.0566 -3.0801 C 0 0 0 0 0 0 -9.2973 2.1323 -2.0443 C 0 0 0 0 0 0 -10.7857 2.2983 -5.4489 O 0 0 0 0 0 0 -11.9426 2.9906 -5.4352 C 0 0 0 0 0 0 -12.3180 3.7559 -4.5487 O 0 0 0 0 0 0 -12.6368 2.6926 -6.5891 N 0 0 0 0 0 0 -13.9347 3.2743 -6.8965 C 0 0 0 0 0 0 3.2960 2.9796 -1.5050 H 0 0 0 0 0 0 4.3251 1.6020 -1.1385 H 0 0 0 0 0 0 2.7657 1.3585 -1.9219 H 0 0 0 0 0 0 2.9033 2.5895 2.2333 H 0 0 0 0 0 0 4.4075 2.3394 1.3504 H 0 0 0 0 0 0 3.3778 3.7128 0.9700 H 0 0 0 0 0 0 2.1774 -0.3218 -0.0635 H 0 0 0 0 0 0 3.7188 -0.0083 0.7135 H 0 0 0 0 0 0 2.2335 0.1792 1.6282 H 0 0 0 0 0 0 -3.2128 4.0674 0.2755 H 0 0 0 0 0 0 -3.1102 3.3404 -1.3182 H 0 0 0 0 0 0 -5.3645 2.6065 1.8824 H 0 0 0 0 0 0 -6.5995 3.1407 -3.8806 H 0 0 0 0 0 0 -8.2721 3.0083 -5.6962 H 0 0 0 0 0 0 -11.2605 1.7529 -2.8512 H 0 0 0 0 0 0 -9.6066 1.8810 -1.0412 H 0 0 0 0 0 0 -12.1966 2.0447 -7.2237 H 0 0 0 0 0 0 -14.3016 2.9049 -7.8541 H 0 0 0 0 0 0 -14.6639 3.0176 -6.1265 H 0 0 0 0 0 0 -13.8658 4.3620 -6.9512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01042820 > -28.7834 > 7.61937e-05 > 1 > ZINC01042820-1042 $$$$ ZINC01043409 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.2234 2.1814 0.0204 C 0 0 0 0 0 0 0.0450 1.3940 -0.0456 C 0 0 0 0 0 0 1.3451 1.8130 -0.0881 C 0 0 0 0 0 0 2.1748 0.6608 -0.1422 C 0 0 0 0 0 0 1.3665 -0.4410 -0.1328 C 0 0 0 0 0 0 0.0532 0.0056 -0.0716 N 0 0 0 0 0 0 -1.0893 -0.8196 -0.0404 C 0 0 0 0 0 0 -1.4965 -1.4087 1.1722 C 0 0 0 0 0 0 -2.6363 -2.2366 1.2053 C 0 0 0 0 0 0 -3.3824 -2.4712 0.0253 C 0 0 0 0 0 0 -2.9547 -1.8899 -1.1893 C 0 0 0 0 0 0 -1.8154 -1.0615 -1.2223 C 0 0 0 0 0 0 -4.5884 -3.3639 0.0383 C 0 0 0 0 0 0 -4.8859 -4.0710 -0.9239 O 0 0 0 0 0 0 -5.3568 -3.2950 1.1273 N 0 0 0 0 0 0 -6.4015 -4.2247 1.2628 N 0 0 2 0 0 0 -6.2778 -5.3291 2.5611 S 0 0 0 0 0 0 -7.3098 -6.3519 2.3526 O 0 0 0 0 0 0 -4.8565 -5.6852 2.6796 O 0 0 0 0 0 0 -6.7368 -4.3295 3.9755 C 0 0 0 0 0 0 -5.8362 -4.1668 5.0475 C 0 0 0 0 0 0 -6.2000 -3.3610 6.1461 C 0 0 0 0 0 0 -7.4566 -2.7221 6.1672 C 0 0 0 0 0 0 -8.3528 -2.8870 5.0915 C 0 0 0 0 0 0 -7.9930 -3.6919 3.9912 C 0 0 0 0 0 0 -7.8967 -1.7350 7.5096 Cl 0 0 0 0 0 0 1.7111 -1.8947 -0.1810 C 0 0 0 0 0 0 -1.8127 1.8985 0.8927 H 0 0 0 0 0 0 -1.0154 3.2492 0.0891 H 0 0 0 0 0 0 -1.8305 2.0154 -0.8696 H 0 0 0 0 0 0 1.6699 2.8435 -0.0815 H 0 0 0 0 0 0 3.2543 0.6429 -0.1860 H 0 0 0 0 0 0 -0.9240 -1.2285 2.0708 H 0 0 0 0 0 0 -2.9173 -2.7016 2.1391 H 0 0 0 0 0 0 -3.5033 -2.0818 -2.1014 H 0 0 0 0 0 0 -1.4911 -0.6159 -2.1518 H 0 0 0 0 0 0 -5.1072 -2.7418 1.9317 H 0 0 0 0 0 0 -6.4321 -4.7597 0.3890 H 0 0 0 0 0 0 -4.8761 -4.6627 5.0254 H 0 0 0 0 0 0 -5.5183 -3.2332 6.9747 H 0 0 0 0 0 0 -9.3156 -2.3969 5.1137 H 0 0 0 0 0 0 -8.6716 -3.8291 3.1614 H 0 0 0 0 0 0 1.2162 -2.3849 -1.0198 H 0 0 0 0 0 0 2.7854 -2.0366 -0.2982 H 0 0 0 0 0 0 1.4047 -2.3980 0.7359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01043409 > -11.1891 > 8.42895e-05 > 1 > 16_R_17_15_38 > 16_R_17_15_38 > ZINC01043409-1043 $$$$ ZINC01043811 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.8187 9.3483 4.4100 C 0 0 0 0 0 0 -2.5824 9.1827 3.0901 C 0 0 0 0 0 0 -2.0230 8.1311 2.3157 O 0 0 0 0 0 0 -1.0367 8.3790 1.4327 C 0 0 0 0 0 0 -0.5648 9.4991 1.2350 O 0 0 0 0 0 0 -0.5793 7.1582 0.7136 C 0 0 0 0 0 0 0.3536 7.1377 -0.3614 C 0 0 0 0 0 0 0.5524 5.9052 -0.7964 N 0 0 0 0 0 0 -0.2452 5.1098 -0.0315 N 0 0 0 0 0 0 -0.9399 5.8485 0.9209 C 0 0 0 0 0 0 -1.8601 5.2109 1.9223 C 0 0 0 0 0 0 -0.2799 3.7034 -0.2627 C 0 0 0 0 0 0 0.9258 2.9561 -0.2761 C 0 0 0 0 0 0 0.8572 1.5759 -0.5561 C 0 0 0 0 0 0 -0.3994 0.9909 -0.7749 C 0 0 0 0 0 0 -1.5372 1.8084 -0.7165 C 0 0 0 0 0 0 -1.4842 3.1287 -0.4695 N 0 0 0 0 0 0 2.1626 3.6310 -0.0909 N 0 0 0 0 0 0 3.1891 3.3312 0.7408 C 0 0 0 0 0 0 3.3128 1.9993 1.7432 S 0 0 0 0 0 0 4.1008 4.3264 0.6563 N 0 0 0 0 0 0 5.3332 4.4067 1.4307 C 0 0 0 0 0 0 6.0817 5.6685 1.1395 C 0 0 0 0 0 0 7.2704 6.1725 1.5886 C 0 0 0 0 0 0 7.4475 7.4274 0.9421 C 0 0 0 0 0 0 6.3524 7.5991 0.1442 C 0 0 0 0 0 0 5.5094 6.5364 0.2520 O 0 0 0 0 0 0 1.0921 8.2683 -1.0209 C 0 0 0 0 0 0 -1.8261 8.4232 4.9866 H 0 0 0 0 0 0 -0.7796 9.6268 4.2321 H 0 0 0 0 0 0 -2.2705 10.1284 5.0227 H 0 0 0 0 0 0 -2.5999 10.1203 2.5319 H 0 0 0 0 0 0 -3.6215 8.9301 3.3012 H 0 0 0 0 0 0 -1.6659 4.1452 2.0389 H 0 0 0 0 0 0 -1.7389 5.6573 2.9086 H 0 0 0 0 0 0 -2.8997 5.3307 1.6181 H 0 0 0 0 0 0 1.7500 0.9708 -0.6141 H 0 0 0 0 0 0 -0.4880 -0.0644 -0.9855 H 0 0 0 0 0 0 -2.5198 1.3905 -0.8789 H 0 0 0 0 0 0 2.1384 4.5749 -0.4631 H 0 0 0 0 0 0 3.9429 5.0980 0.0257 H 0 0 0 0 0 0 5.0993 4.3603 2.4953 H 0 0 0 0 0 0 5.9620 3.5451 1.2020 H 0 0 0 0 0 0 7.9319 5.6952 2.2973 H 0 0 0 0 0 0 8.2718 8.1180 1.0475 H 0 0 0 0 0 0 6.0307 8.3792 -0.5312 H 0 0 0 0 0 0 0.3970 9.0109 -1.4124 H 0 0 0 0 0 0 1.7489 8.7707 -0.3109 H 0 0 0 0 0 0 1.7055 7.9205 -1.8524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01043811 > -42.1454 > 7.82496e-05 > 1 > ZINC01043811-1044 $$$$ ZINC01045468 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5243 9.8756 3.8547 C 0 0 0 0 0 0 -2.2636 8.7334 3.1877 C 0 0 0 0 0 0 -2.6575 7.6034 3.9339 C 0 0 0 0 0 0 -3.3467 6.5471 3.3072 C 0 0 0 0 0 0 -3.6658 6.6201 1.9316 C 0 0 0 0 0 0 -3.2486 7.7419 1.1848 C 0 0 0 0 0 0 -2.5584 8.7973 1.8107 C 0 0 0 0 0 0 -2.1728 9.8717 1.0820 F 0 0 0 0 0 0 -4.3138 5.5535 1.2484 N 0 0 0 0 0 0 -5.4666 4.9090 1.5734 C 0 0 0 0 0 0 -6.4924 5.3047 2.8351 S 0 0 0 0 0 0 -5.6387 3.8866 0.6927 N 0 0 0 0 0 0 -6.7348 2.9906 0.5691 C 0 0 0 0 0 0 -6.4579 1.6099 0.4655 C 0 0 0 0 0 0 -7.5083 0.6869 0.2898 C 0 0 0 0 0 0 -8.8356 1.1477 0.1959 C 0 0 0 0 0 0 -9.1221 2.5229 0.2861 C 0 0 0 0 0 0 -8.0709 3.4453 0.4575 C 0 0 0 0 0 0 -10.1693 -0.0269 -0.0377 S 0 0 0 0 0 0 -9.7124 -1.3451 0.4266 O 0 0 0 0 0 0 -11.4090 0.5658 0.4850 O 0 0 0 0 0 0 -10.3276 -0.1154 -1.7639 N 0 0 0 0 0 0 -11.0158 0.9665 -2.4960 C 0 0 0 0 0 0 -10.0140 1.8889 -3.2145 C 0 0 0 0 0 0 -9.0563 1.0864 -4.1034 C 0 0 0 0 0 0 -8.3428 0.0193 -3.2646 C 0 0 0 0 0 0 -9.3541 -0.8965 -2.5518 C 0 0 0 0 0 0 -0.5412 10.0032 3.4009 H 0 0 0 0 0 0 -2.0801 10.8055 3.7306 H 0 0 0 0 0 0 -1.3892 9.6988 4.9218 H 0 0 0 0 0 0 -2.4348 7.5388 4.9890 H 0 0 0 0 0 0 -3.6348 5.6849 3.8922 H 0 0 0 0 0 0 -3.4628 7.8135 0.1292 H 0 0 0 0 0 0 -3.9149 5.3334 0.3511 H 0 0 0 0 0 0 -4.8412 3.6485 0.1270 H 0 0 0 0 0 0 -5.4431 1.2461 0.5369 H 0 0 0 0 0 0 -7.3080 -0.3728 0.2256 H 0 0 0 0 0 0 -10.1462 2.8602 0.2189 H 0 0 0 0 0 0 -8.2994 4.5003 0.5137 H 0 0 0 0 0 0 -11.6903 0.5139 -3.2237 H 0 0 0 0 0 0 -11.6468 1.5412 -1.8168 H 0 0 0 0 0 0 -9.4430 2.4620 -2.4846 H 0 0 0 0 0 0 -10.5552 2.6199 -3.8166 H 0 0 0 0 0 0 -8.3283 1.7502 -4.5706 H 0 0 0 0 0 0 -9.6130 0.6108 -4.9119 H 0 0 0 0 0 0 -7.6943 0.5005 -2.5329 H 0 0 0 0 0 0 -7.6909 -0.5793 -3.9019 H 0 0 0 0 0 0 -8.8380 -1.6135 -1.9121 H 0 0 0 0 0 0 -9.9018 -1.4875 -3.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01045468 > 12.6717 > 6.75074e-05 > 1 > ZINC01045468-1045 $$$$ ZINC01045481 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.3718 6.8008 -2.1459 C 0 0 0 0 0 0 -7.6456 7.4036 -2.1572 C 0 0 0 0 0 0 -8.2961 7.6405 -3.3833 C 0 0 0 0 0 0 -7.6792 7.2888 -4.5986 C 0 0 0 0 0 0 -6.4073 6.6828 -4.5863 C 0 0 0 0 0 0 -5.7385 6.4545 -3.3595 C 0 0 0 0 0 0 -4.4771 5.8034 -3.2946 N 0 0 0 0 0 0 -3.3399 6.0793 -3.9867 C 0 0 0 0 0 0 -3.0935 7.3484 -5.0461 S 0 0 0 0 0 0 -2.3980 5.1644 -3.6548 N 0 0 0 0 0 0 -1.0322 5.1522 -4.1660 C 0 0 0 0 0 0 -0.2836 3.9435 -3.6476 C 0 0 0 0 0 0 0.9810 4.0811 -3.0503 C 0 0 0 0 0 0 1.6269 2.9300 -2.5665 C 0 0 0 0 0 0 1.0880 1.6983 -2.6443 N 0 0 0 0 0 0 -0.1209 1.5679 -3.2211 C 0 0 0 0 0 0 -0.8505 2.6571 -3.7296 C 0 0 0 0 0 0 -9.9203 8.3988 -3.3954 S 0 0 0 0 0 0 -10.0966 9.1362 -2.1355 O 0 0 0 0 0 0 -10.1125 9.0670 -4.6906 O 0 0 0 0 0 0 -10.9978 7.0388 -3.3512 N 0 0 0 0 0 0 -11.2423 6.2539 -4.5777 C 0 0 0 0 0 0 -10.4801 4.9163 -4.5538 C 0 0 0 0 0 0 -10.7811 4.1266 -3.2743 C 0 0 0 0 0 0 -10.4557 4.9859 -2.0467 C 0 0 0 0 0 0 -11.2226 6.3201 -2.0817 C 0 0 0 0 0 0 -5.8810 6.6235 -1.1999 H 0 0 0 0 0 0 -8.1313 7.6867 -1.2346 H 0 0 0 0 0 0 -8.1886 7.4830 -5.5313 H 0 0 0 0 0 0 -5.9475 6.4049 -5.5242 H 0 0 0 0 0 0 -4.3997 5.1177 -2.5621 H 0 0 0 0 0 0 -2.6193 4.4192 -3.0145 H 0 0 0 0 0 0 -0.5180 6.0677 -3.8688 H 0 0 0 0 0 0 -1.0376 5.1199 -5.2569 H 0 0 0 0 0 0 1.4578 5.0463 -2.9593 H 0 0 0 0 0 0 2.5991 3.0011 -2.1014 H 0 0 0 0 0 0 -0.5214 0.5663 -3.2761 H 0 0 0 0 0 0 -1.8120 2.4922 -4.1933 H 0 0 0 0 0 0 -12.3139 6.0683 -4.6590 H 0 0 0 0 0 0 -10.9692 6.8349 -5.4596 H 0 0 0 0 0 0 -9.4080 5.0951 -4.6304 H 0 0 0 0 0 0 -10.7514 4.3239 -5.4285 H 0 0 0 0 0 0 -10.2016 3.2032 -3.2547 H 0 0 0 0 0 0 -11.8331 3.8385 -3.2563 H 0 0 0 0 0 0 -9.3830 5.1726 -2.0032 H 0 0 0 0 0 0 -10.7069 4.4418 -1.1354 H 0 0 0 0 0 0 -10.9391 6.9481 -1.2362 H 0 0 0 0 0 0 -12.2923 6.1361 -1.9755 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01045481 > -45.818 > 7.96762e-05 > 1 > ZINC01045481-1046 $$$$ ZINC01045482 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9636 3.0092 -1.8246 C 0 0 0 0 0 0 0.1740 4.0085 -2.4168 C 0 0 0 0 0 0 -0.2030 3.8623 -3.7652 C 0 0 0 0 0 0 0.2523 2.7280 -4.4662 C 0 0 0 0 0 0 1.0055 1.7667 -3.8996 N 0 0 0 0 0 0 1.3545 1.9093 -2.6072 C 0 0 0 0 0 0 -1.0469 4.9145 -4.4604 C 0 0 0 0 0 0 -2.3771 5.0302 -3.8647 N 0 0 0 0 0 0 -3.2866 5.9841 -4.1868 C 0 0 0 0 0 0 -3.0300 7.2029 -5.3020 S 0 0 0 0 0 0 -4.4041 5.7894 -3.4369 N 0 0 0 0 0 0 -5.6336 6.5013 -3.4686 C 0 0 0 0 0 0 -6.1939 6.9160 -2.2406 C 0 0 0 0 0 0 -7.4364 7.5804 -2.2158 C 0 0 0 0 0 0 -8.1298 7.8113 -3.4194 C 0 0 0 0 0 0 -7.5865 7.3919 -4.6482 C 0 0 0 0 0 0 -6.3461 6.7239 -4.6715 C 0 0 0 0 0 0 -9.7147 8.6480 -3.3852 S 0 0 0 0 0 0 -9.7997 9.4282 -2.1418 O 0 0 0 0 0 0 -9.9314 9.2885 -4.6906 O 0 0 0 0 0 0 -10.8533 7.3446 -3.2542 N 0 0 0 0 0 0 -11.1894 6.5390 -4.4451 C 0 0 0 0 0 0 -10.4925 5.1664 -4.4142 C 0 0 0 0 0 0 -10.7735 4.4284 -3.0997 C 0 0 0 0 0 0 -10.3525 5.3045 -1.9137 C 0 0 0 0 0 0 -11.0555 6.6733 -1.9554 C 0 0 0 0 0 0 1.2736 3.0835 -0.7927 H 0 0 0 0 0 0 -0.1368 4.8716 -1.8459 H 0 0 0 0 0 0 -0.0032 2.5811 -5.5055 H 0 0 0 0 0 0 1.9633 1.1239 -2.1841 H 0 0 0 0 0 0 -0.5224 5.8698 -4.3960 H 0 0 0 0 0 0 -1.1426 4.6752 -5.5211 H 0 0 0 0 0 0 -2.6325 4.3109 -3.2086 H 0 0 0 0 0 0 -4.3298 5.1204 -2.6888 H 0 0 0 0 0 0 -5.6699 6.7437 -1.3116 H 0 0 0 0 0 0 -7.8656 7.9155 -1.2827 H 0 0 0 0 0 0 -8.1279 7.5818 -5.5636 H 0 0 0 0 0 0 -5.9437 6.3938 -5.6189 H 0 0 0 0 0 0 -12.2713 6.4045 -4.4747 H 0 0 0 0 0 0 -10.9280 7.0810 -5.3549 H 0 0 0 0 0 0 -9.4176 5.2893 -4.5427 H 0 0 0 0 0 0 -10.8311 4.5639 -5.2580 H 0 0 0 0 0 0 -10.2387 3.4785 -3.0776 H 0 0 0 0 0 0 -11.8362 4.1931 -3.0274 H 0 0 0 0 0 0 -9.2712 5.4395 -1.9227 H 0 0 0 0 0 0 -10.5882 4.7989 -0.9765 H 0 0 0 0 0 0 -10.7049 7.3097 -1.1419 H 0 0 0 0 0 0 -12.1270 6.5449 -1.7977 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01045482 > -25.1033 > 8.33318e-05 > 1 > ZINC01045482-1047 $$$$ ZINC01045484 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.3521 -2.6166 -9.5142 C 0 0 0 0 0 0 9.1838 -2.5384 -8.3627 C 0 0 0 0 0 0 8.3514 -2.3543 -7.2942 C 0 0 0 0 0 0 7.0507 -2.3134 -7.7134 O 0 0 0 0 0 0 7.0703 -2.4744 -9.0650 C 0 0 0 0 0 0 8.5952 -2.1979 -5.8270 C 0 0 0 0 0 0 7.3457 -2.0290 -5.0933 N 0 0 0 0 0 0 7.2455 -1.8651 -3.7526 C 0 0 0 0 0 0 8.5459 -1.8282 -2.7024 S 0 0 0 0 0 0 5.9295 -1.7709 -3.4257 N 0 0 0 0 0 0 5.3409 -1.5422 -2.1529 C 0 0 0 0 0 0 5.7393 -0.4695 -1.3194 C 0 0 0 0 0 0 5.0934 -0.2516 -0.0863 C 0 0 0 0 0 0 4.0296 -1.0878 0.3012 C 0 0 0 0 0 0 3.6165 -2.1486 -0.5274 C 0 0 0 0 0 0 4.2657 -2.3682 -1.7588 C 0 0 0 0 0 0 3.1948 -0.8022 1.8615 S 0 0 0 0 0 0 4.1215 -0.1051 2.7652 O 0 0 0 0 0 0 2.5419 -2.0535 2.2739 O 0 0 0 0 0 0 1.9386 0.3206 1.4441 N 0 0 0 0 0 0 0.7242 -0.1585 0.7554 C 0 0 0 0 0 0 0.7503 0.1938 -0.7428 C 0 0 0 0 0 0 0.9941 1.6926 -0.9561 C 0 0 0 0 0 0 2.2929 2.1105 -0.2563 C 0 0 0 0 0 0 2.2647 1.7460 1.2394 C 0 0 0 0 0 0 8.6538 -2.7591 -10.5421 H 0 0 0 0 0 0 10.2614 -2.6083 -8.3200 H 0 0 0 0 0 0 6.1036 -2.4643 -9.5483 H 0 0 0 0 0 0 9.2396 -1.3346 -5.6540 H 0 0 0 0 0 0 9.1247 -3.0740 -5.4494 H 0 0 0 0 0 0 6.5197 -2.0280 -5.6712 H 0 0 0 0 0 0 5.2739 -1.9907 -4.1571 H 0 0 0 0 0 0 6.5462 0.1863 -1.6147 H 0 0 0 0 0 0 5.4028 0.5543 0.5634 H 0 0 0 0 0 0 2.8028 -2.7848 -0.2105 H 0 0 0 0 0 0 3.9415 -3.1845 -2.3879 H 0 0 0 0 0 0 -0.1439 0.3010 1.2295 H 0 0 0 0 0 0 0.6099 -1.2343 0.8946 H 0 0 0 0 0 0 -0.1931 -0.0984 -1.2054 H 0 0 0 0 0 0 1.5270 -0.3798 -1.2481 H 0 0 0 0 0 0 1.0486 1.9196 -2.0211 H 0 0 0 0 0 0 0.1567 2.2649 -0.5545 H 0 0 0 0 0 0 3.1417 1.6307 -0.7426 H 0 0 0 0 0 0 2.4469 3.1843 -0.3694 H 0 0 0 0 0 0 1.5139 2.3475 1.7531 H 0 0 0 0 0 0 3.2184 1.9875 1.7106 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01045484 > -10.0926 > 0.000124394 > 1 > ZINC01045484-1048 $$$$ ZINC01045497 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.2706 -4.1348 -5.4071 C 0 0 0 0 0 0 -3.7385 -3.2105 -4.4533 C 0 0 0 0 0 0 -3.0734 -3.0726 -3.2195 C 0 0 0 0 0 0 -1.9367 -3.8587 -2.9358 C 0 0 0 0 0 0 -1.4718 -4.7856 -3.8926 C 0 0 0 0 0 0 -2.1377 -4.9226 -5.1261 C 0 0 0 0 0 0 -1.2236 -3.7141 -1.6063 C 0 0 0 0 0 0 -1.8028 -4.6550 -0.5418 C 0 0 0 0 0 0 -1.1006 -4.5010 0.7325 N 0 0 0 0 0 0 -1.3924 -5.1982 1.8589 C 0 0 0 0 0 0 -2.6014 -6.3462 1.9809 S 0 0 0 0 0 0 -0.5643 -4.7809 2.8531 N 0 0 0 0 0 0 -0.4578 -5.2639 4.1853 C 0 0 0 0 0 0 -0.4196 -4.3195 5.2343 C 0 0 0 0 0 0 -0.2633 -4.7463 6.5683 C 0 0 0 0 0 0 -0.1233 -6.1185 6.8514 C 0 0 0 0 0 0 -0.1485 -7.0680 5.8127 C 0 0 0 0 0 0 -0.3007 -6.6399 4.4789 C 0 0 0 0 0 0 0.0865 -6.6588 8.5476 S 0 0 0 0 0 0 -0.4425 -5.6132 9.4359 O 0 0 0 0 0 0 -0.3855 -8.0469 8.6564 O 0 0 0 0 0 0 1.8102 -6.6826 8.7502 N 0 0 0 0 0 0 2.6013 -7.7964 8.1900 C 0 0 0 0 0 0 3.3383 -7.3762 6.9051 C 0 0 0 0 0 0 4.1728 -6.1096 7.1303 C 0 0 0 0 0 0 3.2752 -4.9858 7.6619 C 0 0 0 0 0 0 2.5444 -5.4173 8.9461 C 0 0 0 0 0 0 -3.7824 -4.2417 -6.3526 H 0 0 0 0 0 0 -4.6099 -2.6087 -4.6673 H 0 0 0 0 0 0 -3.4430 -2.3639 -2.4922 H 0 0 0 0 0 0 -0.6062 -5.3981 -3.6846 H 0 0 0 0 0 0 -1.7809 -5.6344 -5.8564 H 0 0 0 0 0 0 -0.1615 -3.9157 -1.7527 H 0 0 0 0 0 0 -1.3004 -2.6768 -1.2772 H 0 0 0 0 0 0 -2.8650 -4.4456 -0.4019 H 0 0 0 0 0 0 -1.7235 -5.6897 -0.8803 H 0 0 0 0 0 0 -0.3411 -3.8410 0.7496 H 0 0 0 0 0 0 -0.0221 -3.9548 2.6650 H 0 0 0 0 0 0 -0.5267 -3.2645 5.0277 H 0 0 0 0 0 0 -0.2488 -4.0324 7.3790 H 0 0 0 0 0 0 -0.0465 -8.1178 6.0465 H 0 0 0 0 0 0 -0.3058 -7.3755 3.6869 H 0 0 0 0 0 0 3.3224 -8.1180 8.9423 H 0 0 0 0 0 0 1.9600 -8.6579 7.9995 H 0 0 0 0 0 0 2.6222 -7.2050 6.1019 H 0 0 0 0 0 0 3.9816 -8.1900 6.5684 H 0 0 0 0 0 0 4.6531 -5.8031 6.2007 H 0 0 0 0 0 0 4.9713 -6.3149 7.8445 H 0 0 0 0 0 0 2.5517 -4.7015 6.8981 H 0 0 0 0 0 0 3.8731 -4.0957 7.8610 H 0 0 0 0 0 0 1.8645 -4.6336 9.2825 H 0 0 0 0 0 0 3.2644 -5.5589 9.7530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC01045497 > 3.03604 > 9.1561e-05 > 1 > ZINC01045497-1049 $$$$ ZINC01046758 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.4578 3.2731 -0.5704 C 0 0 0 0 0 0 1.2018 1.7879 -0.7247 C 0 0 0 0 0 0 -0.0669 1.2529 -0.4133 C 0 0 0 0 0 0 -0.3044 -0.1292 -0.5533 C 0 0 0 0 0 0 0.7313 -0.9707 -1.0043 C 0 0 0 0 0 0 2.0024 -0.4453 -1.3072 C 0 0 0 0 0 0 2.2365 0.9370 -1.1689 C 0 0 0 0 0 0 0.4324 -2.7255 -1.2114 S 0 0 0 0 0 0 1.6862 -3.4615 -1.0038 O 0 0 0 0 0 0 -0.7878 -3.0914 -0.4805 O 0 0 0 0 0 0 0.0440 -2.8627 -2.8782 N 0 0 2 0 0 0 0.9065 -2.2822 -3.8480 N 0 0 0 0 0 0 1.9648 -2.9041 -4.4158 C 0 0 0 0 0 0 2.7389 -2.1743 -5.6894 S 0 0 0 0 0 0 2.2236 -4.1025 -3.8312 N 0 0 0 0 0 0 3.1611 -5.1142 -4.1758 C 0 0 0 0 0 0 4.5191 -4.8001 -4.4168 C 0 0 0 0 0 0 5.4548 -5.8161 -4.6792 C 0 0 0 0 0 0 5.0466 -7.1604 -4.6757 C 0 0 0 0 0 0 3.7038 -7.4856 -4.4097 C 0 0 0 0 0 0 2.7460 -6.4741 -4.1624 C 0 0 0 0 0 0 1.2912 -6.8561 -3.8617 C 0 0 0 0 0 0 0.7829 -8.0498 -4.6903 C 0 0 0 0 0 0 1.0917 -7.0944 -2.3580 C 0 0 0 0 0 0 1.8400 3.4875 0.4281 H 0 0 0 0 0 0 2.1907 3.6203 -1.2995 H 0 0 0 0 0 0 0.5419 3.8463 -0.7174 H 0 0 0 0 0 0 -0.8599 1.8986 -0.0628 H 0 0 0 0 0 0 -1.2716 -0.5460 -0.3118 H 0 0 0 0 0 0 2.7886 -1.1058 -1.6464 H 0 0 0 0 0 0 3.2130 1.3383 -1.4024 H 0 0 0 0 0 0 -0.9250 -2.5875 -3.0314 H 0 0 0 0 0 0 0.6544 -1.3659 -4.1940 H 0 0 0 0 0 0 1.5983 -4.3452 -3.0756 H 0 0 0 0 0 0 4.8583 -3.7753 -4.3912 H 0 0 0 0 0 0 6.4870 -5.5619 -4.8697 H 0 0 0 0 0 0 5.7656 -7.9440 -4.8661 H 0 0 0 0 0 0 3.4241 -8.5272 -4.3915 H 0 0 0 0 0 0 0.6518 -6.0225 -4.1519 H 0 0 0 0 0 0 -0.2858 -8.2001 -4.5359 H 0 0 0 0 0 0 0.9373 -7.8789 -5.7564 H 0 0 0 0 0 0 1.2767 -8.9831 -4.4220 H 0 0 0 0 0 0 1.3693 -6.2130 -1.7784 H 0 0 0 0 0 0 0.0514 -7.3243 -2.1267 H 0 0 0 0 0 0 1.7040 -7.9247 -2.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC01046758 > -15.3783 > 9.4482e-05 > 1 > 11_S_8_12_32 > 11_S_8_12_32 > ZINC01046758-1050 $$$$ ZINC01048613 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.5785 11.4475 -3.3298 C 0 0 0 0 0 0 -6.9349 12.5732 -2.7829 C 0 0 0 0 0 0 -5.5408 12.5570 -2.5910 C 0 0 0 0 0 0 -4.7908 11.4175 -2.9402 C 0 0 0 0 0 0 -5.4298 10.2774 -3.4802 C 0 0 0 0 0 0 -6.8323 10.3056 -3.6806 C 0 0 0 0 0 0 -4.6003 9.1717 -3.8174 N 0 0 0 0 0 0 -4.9296 7.8982 -4.0879 C 0 0 0 0 0 0 -6.0776 7.4625 -4.1060 O 0 0 0 0 0 0 -3.7673 6.9539 -4.3857 C 0 0 0 0 0 0 -3.7751 5.7070 -3.4735 C 0 0 1 0 0 0 -4.7942 5.3751 -3.2685 H 0 0 0 0 0 0 -3.0416 4.5137 -4.1183 C 0 0 0 0 0 0 -3.4064 4.0815 -5.2100 O 0 0 0 0 0 0 -1.9802 4.0135 -3.3779 N 0 0 0 0 0 0 -1.8613 4.6727 -2.2806 C 0 0 0 0 0 0 -2.9576 6.0199 -1.9063 S 0 0 0 0 0 0 -0.9206 4.4504 -1.2933 N 0 0 0 0 0 0 0.0267 3.3455 -1.2897 C 0 0 2 0 0 0 0.5094 3.2876 -2.2677 H 0 0 0 0 0 0 -0.6333 1.9736 -0.9487 C 0 0 0 0 0 0 0.1823 1.4933 0.2730 C 0 0 1 0 0 0 0.1291 0.4283 0.5020 H 0 0 0 0 0 0 1.5682 2.0200 -0.1125 C 0 0 0 0 0 0 1.1031 3.4780 -0.1826 C 0 0 2 0 0 0 1.8937 4.2075 -0.3632 H 0 0 0 0 0 0 0.4145 3.5992 1.1634 C 0 0 0 0 0 0 -0.1366 2.4139 1.4326 C 0 0 0 0 0 0 -3.0779 11.4302 -2.6994 Cl 0 0 0 0 0 0 -8.6482 11.4573 -3.4842 H 0 0 0 0 0 0 -7.5091 13.4485 -2.5146 H 0 0 0 0 0 0 -5.0428 13.4208 -2.1759 H 0 0 0 0 0 0 -7.3607 9.4669 -4.1081 H 0 0 0 0 0 0 -3.6121 9.3722 -3.7755 H 0 0 0 0 0 0 -2.8101 7.4713 -4.3142 H 0 0 0 0 0 0 -3.8739 6.6612 -5.4312 H 0 0 0 0 0 0 -0.9227 4.9884 -0.4409 H 0 0 0 0 0 0 -0.5291 1.2844 -1.7880 H 0 0 0 0 0 0 -1.6976 2.0506 -0.7203 H 0 0 0 0 0 0 2.3202 1.8478 0.6604 H 0 0 0 0 0 0 1.9427 1.6276 -1.0605 H 0 0 0 0 0 0 0.3749 4.4985 1.7605 H 0 0 0 0 0 0 -0.7274 2.1365 2.2940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01048613 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > 36.3486 > 0.00011334 > 1 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > ZINC01048613-1051 $$$$ ZINC01048615 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.0153 1.3201 0.6236 C 0 0 0 0 0 0 3.3073 1.8690 0.7397 C 0 0 0 0 0 0 3.5499 3.1941 0.3342 C 0 0 0 0 0 0 2.4983 3.9713 -0.1841 C 0 0 0 0 0 0 1.2053 3.4250 -0.3014 C 0 0 0 0 0 0 0.9553 2.0875 0.0935 C 0 0 0 0 0 0 -0.3240 1.4708 0.0251 N 0 0 0 0 0 0 -1.3972 1.8179 -0.7077 C 0 0 0 0 0 0 -1.4237 2.7535 -1.5031 O 0 0 0 0 0 0 -2.6392 0.9452 -0.5346 C 0 0 0 0 0 0 -3.9290 1.7749 -0.3408 C 0 0 1 0 0 0 -3.9178 2.6741 -0.9587 H 0 0 0 0 0 0 -5.1899 0.9817 -0.7392 C 0 0 0 0 0 0 -5.2966 0.5214 -1.8743 O 0 0 0 0 0 0 -6.1340 0.8437 0.2679 N 0 0 0 0 0 0 -5.7319 1.4429 1.3319 C 0 0 0 0 0 0 -4.1592 2.2687 1.3698 S 0 0 0 0 0 0 -6.4158 1.5255 2.5301 N 0 0 0 0 0 0 -7.7501 0.9895 2.7567 C 0 0 2 0 0 0 -7.7729 -0.0466 2.4117 H 0 0 0 0 0 0 -8.8676 1.8289 2.0607 C 0 0 0 0 0 0 -9.7871 2.2265 3.2378 C 0 0 2 0 0 0 -10.4858 3.0429 3.0518 H 0 0 0 0 0 0 -8.7264 2.4942 4.3101 C 0 0 0 0 0 0 -8.1615 1.0689 4.2469 C 0 0 1 0 0 0 -7.3956 0.8244 4.9840 H 0 0 0 0 0 0 -9.4414 0.2746 4.3970 C 0 0 0 0 0 0 -10.4110 0.9634 3.7918 C 0 0 0 0 0 0 5.1318 3.8648 0.4788 Cl 0 0 0 0 0 0 1.8522 0.3003 0.9401 H 0 0 0 0 0 0 4.1156 1.2748 1.1399 H 0 0 0 0 0 0 2.6825 4.9904 -0.4907 H 0 0 0 0 0 0 0.4207 4.0560 -0.6914 H 0 0 0 0 0 0 -0.4302 0.6330 0.5737 H 0 0 0 0 0 0 -2.7114 0.3376 -1.4376 H 0 0 0 0 0 0 -2.5149 0.2458 0.2925 H 0 0 0 0 0 0 -6.0334 2.0350 3.3116 H 0 0 0 0 0 0 -8.4652 2.7163 1.5695 H 0 0 0 0 0 0 -9.3973 1.2497 1.3028 H 0 0 0 0 0 0 -9.1583 2.7390 5.2829 H 0 0 0 0 0 0 -8.0128 3.2739 4.0374 H 0 0 0 0 0 0 -9.5152 -0.6920 4.8739 H 0 0 0 0 0 0 -11.4474 0.6823 3.6698 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01048615 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > 38.1395 > 7.51787e-05 > 1 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > 11_S_17_13_10_12 > 19_R_18_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > ZINC01048615-1052 $$$$ ZINC01049311 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0759 0.7986 4.3119 C 0 0 0 0 0 0 -0.8870 0.3151 3.3590 C 0 0 0 0 0 0 -0.7379 0.6088 1.8804 C 0 0 0 0 0 0 -1.9140 1.2595 1.3222 N 0 0 0 0 0 0 -2.1753 2.5796 1.2120 C 0 0 0 0 0 0 -3.3439 2.8329 0.6156 N 0 0 0 0 0 0 -3.9006 1.6053 0.3428 N 0 0 0 0 0 0 -3.0211 0.7074 0.7878 C 0 0 0 0 0 0 -3.2436 -1.0411 0.6936 S 0 0 0 0 0 0 -4.9596 -1.0823 0.0632 C 0 0 0 0 0 0 -5.5442 -2.4835 -0.1193 C 0 0 0 0 0 0 -6.7285 -2.5974 -0.4222 O 0 0 0 0 0 0 -4.7041 -3.5152 0.0764 N 0 0 0 0 0 0 -4.9343 -4.9158 -0.0132 C 0 0 0 0 0 0 -3.9372 -5.7641 0.5381 C 0 0 0 0 0 0 -4.0650 -7.1706 0.4876 C 0 0 0 0 0 0 -5.2061 -7.7017 -0.1307 C 0 0 0 0 0 0 -6.1764 -6.8890 -0.6768 C 0 0 0 0 0 0 -6.0747 -5.4890 -0.6401 C 0 0 0 0 0 0 -7.1600 -7.6555 -1.2133 O 0 0 0 0 0 0 -6.7802 -8.9872 -0.9809 C 0 0 0 0 0 0 -5.5493 -9.0028 -0.3041 O 0 0 0 0 0 0 -1.2821 3.6382 1.6606 C 0 0 0 0 0 0 -0.3583 4.1878 0.7465 C 0 0 0 0 0 0 0.5223 5.2090 1.1540 C 0 0 0 0 0 0 0.4784 5.6868 2.4778 C 0 0 0 0 0 0 -0.4483 5.1463 3.3907 C 0 0 0 0 0 0 -1.3319 4.1253 2.9876 C 0 0 0 0 0 0 -2.4566 3.4915 4.1374 Cl 0 0 0 0 0 0 0.7553 1.4463 4.0730 H 0 0 0 0 0 0 -0.2353 0.5538 5.3523 H 0 0 0 0 0 0 -1.7084 -0.3291 3.6418 H 0 0 0 0 0 0 0.1338 1.2403 1.7049 H 0 0 0 0 0 0 -0.5549 -0.3232 1.3450 H 0 0 0 0 0 0 -5.6056 -0.5313 0.7479 H 0 0 0 0 0 0 -5.0037 -0.5694 -0.8982 H 0 0 0 0 0 0 -3.7821 -3.2290 0.3718 H 0 0 0 0 0 0 -3.0632 -5.3411 1.0114 H 0 0 0 0 0 0 -3.3118 -7.8194 0.9088 H 0 0 0 0 0 0 -6.8556 -4.8958 -1.0904 H 0 0 0 0 0 0 -6.6824 -9.5108 -1.9326 H 0 0 0 0 0 0 -7.5388 -9.4820 -0.3731 H 0 0 0 0 0 0 -0.3313 3.8254 -0.2713 H 0 0 0 0 0 0 1.2272 5.6289 0.4500 H 0 0 0 0 0 0 1.1503 6.4727 2.7923 H 0 0 0 0 0 0 -0.4869 5.5176 4.4044 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01049311 > 19.3683 > 8.57859e-05 > 1 > ZINC01049311-1053 $$$$ ZINC01049380 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.4784 -0.2460 5.9541 C 0 0 0 0 0 0 0.2495 -0.9063 4.7972 C 0 0 0 0 0 0 1.1681 -0.1527 4.0374 C 0 0 0 0 0 0 1.8480 -0.7397 2.9548 C 0 0 0 0 0 0 1.6108 -2.0866 2.6167 C 0 0 0 0 0 0 0.7033 -2.8461 3.3817 C 0 0 0 0 0 0 0.0167 -2.2631 4.4678 C 0 0 0 0 0 0 -0.9707 -3.1011 5.2605 C 0 0 0 0 0 0 2.2495 -2.6555 1.5827 N 0 0 0 0 0 0 1.8286 -2.4894 -0.0780 S 0 0 0 0 0 0 0.5578 -3.2153 -0.2157 O 0 0 0 0 0 0 3.0208 -2.9248 -0.8193 O 0 0 0 0 0 0 1.5514 -0.7169 -0.2978 C 0 0 0 0 0 0 0.2154 -0.2672 -0.2871 C 0 0 0 0 0 0 -0.0874 1.1023 -0.4405 C 0 0 0 0 0 0 0.9714 2.0285 -0.5813 C 0 0 0 0 0 0 2.3084 1.5864 -0.5842 C 0 0 0 0 0 0 2.6134 0.2157 -0.4396 C 0 0 0 0 0 0 4.0727 -0.2069 -0.4203 C 0 0 0 0 0 0 -1.5179 1.5542 -0.4045 C 0 0 0 0 0 0 -2.3366 0.9671 0.2980 O 0 0 0 0 0 0 -1.7975 2.5720 -1.2326 N 0 0 0 0 0 0 -3.0098 3.2860 -1.4398 C 0 0 0 0 0 0 -4.2704 2.8746 -0.9399 C 0 0 0 0 0 0 -5.4233 3.6402 -1.2019 C 0 0 0 0 0 0 -5.3326 4.8185 -1.9659 C 0 0 0 0 0 0 -4.0852 5.2300 -2.4711 C 0 0 0 0 0 0 -2.9299 4.4679 -2.2117 C 0 0 0 0 0 0 -1.4102 4.9981 -2.8458 Cl 0 0 0 0 0 0 -0.2619 -0.7643 6.8883 H 0 0 0 0 0 0 -0.1780 0.7953 6.0721 H 0 0 0 0 0 0 -1.5555 -0.2654 5.7867 H 0 0 0 0 0 0 1.3564 0.8832 4.2784 H 0 0 0 0 0 0 2.5516 -0.1477 2.3890 H 0 0 0 0 0 0 0.5141 -3.8778 3.1215 H 0 0 0 0 0 0 -0.6707 -3.1583 6.3069 H 0 0 0 0 0 0 -1.9685 -2.6650 5.2077 H 0 0 0 0 0 0 -1.0317 -4.1188 4.8739 H 0 0 0 0 0 0 2.4442 -3.6295 1.7427 H 0 0 0 0 0 0 -0.5839 -0.9834 -0.1537 H 0 0 0 0 0 0 0.7722 3.0875 -0.6693 H 0 0 0 0 0 0 3.1032 2.3117 -0.6872 H 0 0 0 0 0 0 4.3308 -0.7251 -1.3444 H 0 0 0 0 0 0 4.7366 0.6522 -0.3229 H 0 0 0 0 0 0 4.2753 -0.8738 0.4184 H 0 0 0 0 0 0 -1.0101 2.9189 -1.7583 H 0 0 0 0 0 0 -4.3855 1.9730 -0.3577 H 0 0 0 0 0 0 -6.3801 3.3181 -0.8156 H 0 0 0 0 0 0 -6.2186 5.4040 -2.1663 H 0 0 0 0 0 0 -4.0121 6.1325 -3.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC01049380 > -3.89905 > 0.000112356 > 1 > ZINC01049380-1054 $$$$ ZINC01049577 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5446 -2.0942 1.7369 C 0 0 0 0 0 0 4.2519 -1.4065 1.3490 C 0 0 0 0 0 0 3.8724 -0.2040 1.9772 C 0 0 0 0 0 0 2.6711 0.4349 1.6150 C 0 0 0 0 0 0 1.8317 -0.1224 0.6268 C 0 0 0 0 0 0 2.2241 -1.3240 -0.0110 C 0 0 0 0 0 0 3.4259 -1.9617 0.3518 C 0 0 0 0 0 0 0.6457 0.5883 0.3010 N 0 0 0 0 0 0 -0.4646 0.1531 -0.3179 C 0 0 0 0 0 0 -0.6790 -1.0143 -0.6509 O 0 0 0 0 0 0 -1.5228 1.2088 -0.5105 C 0 0 0 0 0 0 -1.1412 2.4875 -0.9840 C 0 0 0 0 0 0 -2.1013 3.4924 -1.2045 C 0 0 0 0 0 0 -3.4608 3.2255 -0.9692 C 0 0 0 0 0 0 -3.8582 1.9569 -0.5109 C 0 0 0 0 0 0 -2.9002 0.9469 -0.2572 C 0 0 0 0 0 0 -3.3165 -0.3509 0.1627 N 0 0 0 0 0 0 -4.0802 -0.7128 1.2304 C 0 0 0 0 0 0 -4.7188 0.3523 2.3590 S 0 0 0 0 0 0 -4.1796 -2.0686 1.2094 N 0 0 0 0 0 0 -4.7955 -2.9510 2.0173 C 0 0 0 0 0 0 -5.4516 -2.7268 3.0355 O 0 0 0 0 0 0 -4.5922 -4.3548 1.5237 C 0 0 0 0 0 0 -5.1276 -5.4747 2.2226 C 0 0 0 0 0 0 -4.7342 -6.5492 1.4766 C 0 0 0 0 0 0 -4.0122 -6.0606 0.4076 N 0 0 0 0 0 0 -3.9234 -4.7148 0.4307 N 0 0 0 0 0 0 -3.3793 -6.7900 -0.6689 C 0 0 0 0 0 0 5.7925 -1.8986 2.7806 H 0 0 0 0 0 0 5.4648 -3.1741 1.6082 H 0 0 0 0 0 0 6.3641 -1.7334 1.1151 H 0 0 0 0 0 0 4.5003 0.2335 2.7400 H 0 0 0 0 0 0 2.3994 1.3546 2.1123 H 0 0 0 0 0 0 1.6231 -1.7730 -0.7876 H 0 0 0 0 0 0 3.7097 -2.8793 -0.1431 H 0 0 0 0 0 0 0.5951 1.5404 0.6255 H 0 0 0 0 0 0 -0.1050 2.7035 -1.2019 H 0 0 0 0 0 0 -1.7979 4.4644 -1.5670 H 0 0 0 0 0 0 -4.2034 3.9902 -1.1457 H 0 0 0 0 0 0 -4.9093 1.7643 -0.3481 H 0 0 0 0 0 0 -2.8031 -1.0924 -0.2973 H 0 0 0 0 0 0 -3.7274 -2.5697 0.4581 H 0 0 0 0 0 0 -5.7093 -5.4712 3.1333 H 0 0 0 0 0 0 -4.9058 -7.6069 1.6166 H 0 0 0 0 0 0 -2.3115 -6.5697 -0.6844 H 0 0 0 0 0 0 -3.5187 -7.8622 -0.5307 H 0 0 0 0 0 0 -3.8190 -6.4940 -1.6216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01049577 > 22.9509 > 7.88491e-05 > 1 > ZINC01049577-1055 $$$$ ZINC01049608 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.5643 -2.0107 -3.7754 C 0 0 0 0 0 0 -5.1849 -1.3864 -3.7390 C 0 0 0 0 0 0 -5.0398 0.0090 -3.6046 C 0 0 0 0 0 0 -3.7560 0.5873 -3.5735 C 0 0 0 0 0 0 -2.6055 -0.2229 -3.6713 C 0 0 0 0 0 0 -2.7560 -1.6187 -3.8233 C 0 0 0 0 0 0 -4.0385 -2.1978 -3.8526 C 0 0 0 0 0 0 -1.3936 0.3585 -3.6256 N 0 0 0 0 0 0 0.1118 -0.2918 -3.0930 S 0 0 0 0 0 0 0.9551 0.8841 -2.8347 O 0 0 0 0 0 0 0.4947 -1.2872 -4.1049 O 0 0 0 0 0 0 -0.2968 -1.1164 -1.5367 C 0 0 0 0 0 0 -0.3200 -2.5259 -1.5352 C 0 0 0 0 0 0 -0.6474 -3.2420 -0.3651 C 0 0 0 0 0 0 -0.9673 -2.5281 0.8118 C 0 0 0 0 0 0 -0.9437 -1.1201 0.8177 C 0 0 0 0 0 0 -0.6123 -0.4006 -0.3512 C 0 0 0 0 0 0 -0.6158 1.1179 -0.2965 C 0 0 0 0 0 0 -0.7012 -4.7402 -0.4042 C 0 0 0 0 0 0 -1.0760 -5.3216 -1.4196 O 0 0 0 0 0 0 -0.2376 -5.3418 0.7034 N 0 0 0 0 0 0 -0.1556 -6.7293 1.0099 C 0 0 0 0 0 0 -0.9685 -7.7027 0.3773 C 0 0 0 0 0 0 -0.8676 -9.0603 0.7340 C 0 0 0 0 0 0 0.0404 -9.4600 1.7298 C 0 0 0 0 0 0 0.8447 -8.5013 2.3727 C 0 0 0 0 0 0 0.7498 -7.1377 2.0216 C 0 0 0 0 0 0 1.6360 -6.1298 2.7348 C 0 0 0 0 0 0 -1.8635 -10.2353 -0.0424 Cl 0 0 0 0 0 0 -6.9200 -2.0765 -4.8039 H 0 0 0 0 0 0 -6.5471 -3.0161 -3.3533 H 0 0 0 0 0 0 -7.2772 -1.4179 -3.2017 H 0 0 0 0 0 0 -5.9118 0.6419 -3.5257 H 0 0 0 0 0 0 -3.6670 1.6583 -3.4666 H 0 0 0 0 0 0 -1.8951 -2.2617 -3.9318 H 0 0 0 0 0 0 -4.1336 -3.2680 -3.9684 H 0 0 0 0 0 0 -1.3668 1.3575 -3.7365 H 0 0 0 0 0 0 -0.0907 -3.0627 -2.4456 H 0 0 0 0 0 0 -1.2546 -3.0513 1.7130 H 0 0 0 0 0 0 -1.1962 -0.5925 1.7267 H 0 0 0 0 0 0 0.4017 1.5038 -0.3669 H 0 0 0 0 0 0 -1.2038 1.5381 -1.1118 H 0 0 0 0 0 0 -1.0449 1.4823 0.6370 H 0 0 0 0 0 0 0.1599 -4.7159 1.3831 H 0 0 0 0 0 0 -1.6859 -7.4315 -0.3827 H 0 0 0 0 0 0 0.1156 -10.5030 2.0009 H 0 0 0 0 0 0 1.5363 -8.8233 3.1378 H 0 0 0 0 0 0 1.0314 -5.4188 3.2981 H 0 0 0 0 0 0 2.3122 -6.6206 3.4355 H 0 0 0 0 0 0 2.2466 -5.5814 2.0165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01049608 > -1.64107 > 9.72324e-05 > 1 > ZINC01049608-1056 $$$$ ZINC01050810 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.7638 0.3263 0.5935 C 0 0 0 0 0 0 0.4862 1.5078 -0.3445 C 0 0 0 0 0 0 1.6071 2.5569 -0.3050 C 0 0 0 0 0 0 0.3077 1.0078 -1.7098 N 0 0 1 0 0 0 -1.0402 1.4828 -2.6643 S 0 0 0 0 0 0 -0.9353 0.7442 -3.9294 O 0 0 0 0 0 0 -2.2386 1.3905 -1.8188 O 0 0 0 0 0 0 -0.6902 3.2022 -3.0002 C 0 0 0 0 0 0 -1.3179 4.2105 -2.2453 C 0 0 0 0 0 0 -1.0200 5.5634 -2.5038 C 0 0 0 0 0 0 -0.0980 5.9082 -3.5229 C 0 0 0 0 0 0 0.5237 4.8800 -4.2686 C 0 0 0 0 0 0 0.2282 3.5294 -4.0120 C 0 0 0 0 0 0 1.6388 5.2786 -5.5252 Cl 0 0 0 0 0 0 0.2468 7.2112 -3.8144 O 0 0 0 0 0 0 -0.7831 8.2045 -3.8030 C 0 0 0 0 0 0 -1.6775 8.0677 -5.0411 C 0 0 0 0 0 0 -2.8607 8.3888 -4.9688 O 0 0 0 0 0 0 -1.0771 7.5820 -6.1419 N 0 0 0 0 0 0 -1.6191 7.3086 -7.4277 C 0 0 0 0 0 0 -0.8673 6.4682 -8.2775 C 0 0 0 0 0 0 -1.3310 6.1586 -9.5709 C 0 0 0 0 0 0 -2.5490 6.6948 -10.0295 C 0 0 0 0 0 0 -3.3006 7.5430 -9.1961 C 0 0 0 0 0 0 -2.8391 7.8521 -7.9020 C 0 0 0 0 0 0 -4.4663 8.0656 -9.6434 F 0 0 0 0 0 0 1.6803 -0.1984 0.3220 H 0 0 0 0 0 0 0.8646 0.6592 1.6270 H 0 0 0 0 0 0 -0.0535 -0.3959 0.5628 H 0 0 0 0 0 0 -0.4447 1.9777 -0.0202 H 0 0 0 0 0 0 2.5635 2.1358 -0.6171 H 0 0 0 0 0 0 1.3880 3.4069 -0.9513 H 0 0 0 0 0 0 1.7365 2.9467 0.7055 H 0 0 0 0 0 0 1.1546 0.8922 -2.2623 H 0 0 0 0 0 0 -2.0200 3.9390 -1.4693 H 0 0 0 0 0 0 -1.5001 6.3167 -1.8984 H 0 0 0 0 0 0 0.6949 2.7440 -4.5880 H 0 0 0 0 0 0 -1.3786 8.2029 -2.8913 H 0 0 0 0 0 0 -0.3051 9.1833 -3.8454 H 0 0 0 0 0 0 -0.1157 7.3089 -5.9927 H 0 0 0 0 0 0 0.0706 6.0468 -7.9442 H 0 0 0 0 0 0 -0.7525 5.5097 -10.2123 H 0 0 0 0 0 0 -2.9100 6.4621 -11.0205 H 0 0 0 0 0 0 -3.4399 8.5149 -7.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC01050810 > -10.5312 > 0.000126613 > 1 > 4_S_5_2_34 > 4_S_5_2_34 > ZINC01050810-1057 $$$$ ZINC01050830 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.6109 4.2448 -1.7687 C 0 0 0 0 0 0 -0.5806 3.6578 -0.9993 C 0 0 0 0 0 0 -1.9211 4.2363 -1.4705 C 0 0 0 0 0 0 -0.6037 2.2002 -1.1448 N 0 0 2 0 0 0 0.0504 1.2185 0.1036 S 0 0 0 0 0 0 0.0025 -0.1659 -0.3835 O 0 0 0 0 0 0 1.3203 1.8327 0.5174 O 0 0 0 0 0 0 -1.1384 1.4099 1.4300 C 0 0 0 0 0 0 -0.6943 1.6956 2.7342 C 0 0 0 0 0 0 -1.6350 1.8721 3.7686 C 0 0 0 0 0 0 -3.0193 1.7790 3.5017 C 0 0 0 0 0 0 -3.4536 1.4851 2.1847 C 0 0 0 0 0 0 -2.5133 1.3059 1.1507 C 0 0 0 0 0 0 -3.9057 1.9569 4.5970 N 0 0 0 0 0 0 -5.2171 2.2507 4.6055 C 0 0 0 0 0 0 -5.9004 2.4326 3.6002 O 0 0 0 0 0 0 -5.8655 2.3764 5.9864 C 0 0 0 0 0 0 -4.8743 2.2157 7.0024 O 0 0 0 0 0 0 -5.2739 2.2950 8.3178 C 0 0 0 0 0 0 -6.6085 2.5321 8.7341 C 0 0 0 0 0 0 -6.9247 2.5973 10.1056 C 0 0 0 0 0 0 -5.9177 2.4274 11.0729 C 0 0 0 0 0 0 -4.5915 2.1917 10.6687 C 0 0 0 0 0 0 -4.2746 2.1265 9.2980 C 0 0 0 0 0 0 -6.3487 2.5164 12.9229 Br 0 0 0 0 0 0 0.6599 5.3272 -1.6449 H 0 0 0 0 0 0 1.5553 3.8358 -1.4064 H 0 0 0 0 0 0 0.5444 4.0379 -2.8372 H 0 0 0 0 0 0 -0.4609 3.9015 0.0584 H 0 0 0 0 0 0 -2.7515 3.8240 -0.8957 H 0 0 0 0 0 0 -1.9459 5.3195 -1.3468 H 0 0 0 0 0 0 -2.1051 4.0188 -2.5232 H 0 0 0 0 0 0 -0.2331 1.8826 -2.0386 H 0 0 0 0 0 0 0.3649 1.7773 2.9311 H 0 0 0 0 0 0 -1.2809 2.0889 4.7661 H 0 0 0 0 0 0 -4.5016 1.3857 1.9437 H 0 0 0 0 0 0 -2.8357 1.0874 0.1431 H 0 0 0 0 0 0 -3.5074 1.9087 5.5243 H 0 0 0 0 0 0 -6.3371 3.3576 6.0593 H 0 0 0 0 0 0 -6.6382 1.6115 6.0759 H 0 0 0 0 0 0 -7.4108 2.6681 8.0250 H 0 0 0 0 0 0 -7.9423 2.7782 10.4195 H 0 0 0 0 0 0 -3.8190 2.0612 11.4120 H 0 0 0 0 0 0 -3.2534 1.9449 8.9969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01050830 > -7.83905 > 5.88918e-05 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01050830-1058 $$$$ ZINC01051120 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.9609 1.2645 11.4425 C 0 0 0 0 0 0 -5.0397 1.6579 10.4507 C 0 0 0 0 0 0 -4.7596 1.6581 9.0679 C 0 0 0 0 0 0 -5.7445 2.0188 8.1263 C 0 0 0 0 0 0 -7.0325 2.3852 8.5892 C 0 0 0 0 0 0 -7.3164 2.3866 9.9684 C 0 0 0 0 0 0 -6.3266 2.0249 10.9001 C 0 0 0 0 0 0 -6.7487 2.0393 12.7574 Br 0 0 0 0 0 0 -5.3770 1.9889 6.7995 O 0 0 0 0 0 0 -6.3566 2.3395 5.8209 C 0 0 0 0 0 0 -5.7480 2.2361 4.4203 C 0 0 0 0 0 0 -6.4129 2.5801 3.4454 O 0 0 0 0 0 0 -4.4864 1.7772 4.3599 N 0 0 0 0 0 0 -3.6507 1.5729 3.2307 C 0 0 0 0 0 0 -4.1502 1.3845 1.9177 C 0 0 0 0 0 0 -3.2629 1.1708 0.8442 C 0 0 0 0 0 0 -1.8765 1.1400 1.0803 C 0 0 0 0 0 0 -1.3686 1.3103 2.3818 C 0 0 0 0 0 0 -2.2570 1.5209 3.4552 C 0 0 0 0 0 0 -0.7531 0.9042 -0.2938 S 0 0 0 0 0 0 -1.3747 -0.0354 -1.2364 O 0 0 0 0 0 0 0.6050 0.6819 0.2233 O 0 0 0 0 0 0 -0.7719 2.4439 -1.0579 N 0 0 2 0 0 0 -0.1748 3.6137 -0.4089 C 0 0 0 0 0 0 0.7433 4.3303 -1.4070 C 0 0 0 0 0 0 -1.2738 4.5378 0.1364 C 0 0 0 0 0 0 -3.7613 2.0866 12.1306 H 0 0 0 0 0 0 -4.2799 0.4001 12.0256 H 0 0 0 0 0 0 -3.0273 1.0085 10.9414 H 0 0 0 0 0 0 -3.7767 1.3778 8.7187 H 0 0 0 0 0 0 -7.8226 2.6699 7.9114 H 0 0 0 0 0 0 -8.2993 2.6665 10.3175 H 0 0 0 0 0 0 -6.7047 3.3624 5.9728 H 0 0 0 0 0 0 -7.2149 1.6682 5.8751 H 0 0 0 0 0 0 -4.0818 1.6131 5.2712 H 0 0 0 0 0 0 -5.2107 1.3910 1.7123 H 0 0 0 0 0 0 -3.6375 1.0248 -0.1585 H 0 0 0 0 0 0 -0.3013 1.2797 2.5472 H 0 0 0 0 0 0 -1.8552 1.6505 4.4498 H 0 0 0 0 0 0 -1.6468 2.6098 -1.5505 H 0 0 0 0 0 0 0.4418 3.2735 0.4256 H 0 0 0 0 0 0 0.1915 4.6915 -2.2754 H 0 0 0 0 0 0 1.2347 5.1871 -0.9449 H 0 0 0 0 0 0 1.5261 3.6606 -1.7663 H 0 0 0 0 0 0 -1.9201 4.9084 -0.6600 H 0 0 0 0 0 0 -1.9024 4.0301 0.8683 H 0 0 0 0 0 0 -0.8385 5.4052 0.6342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01051120 > -7.40362 > 8.90211e-05 > 1 > 23_S_20_24_40 > 23_S_20_24_40 > ZINC01051120-1059 $$$$ ZINC01051225 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5892 3.3626 4.8012 C 0 0 0 0 0 0 -2.0602 2.1058 5.1493 C 0 0 0 0 0 0 -1.4136 1.3150 4.1794 C 0 0 0 0 0 0 -1.2926 1.7765 2.8456 C 0 0 0 0 0 0 -1.8233 3.0406 2.5083 C 0 0 0 0 0 0 -2.4694 3.8298 3.4793 C 0 0 0 0 0 0 -0.6526 1.0506 1.8045 N 0 0 0 0 0 0 -0.1480 -0.1955 1.7839 C 0 0 0 0 0 0 -0.1556 -0.9792 2.7302 O 0 0 0 0 0 0 0.4715 -0.6383 0.4556 C 0 0 0 0 0 0 0.2870 0.3856 -0.5207 O 0 0 0 0 0 0 0.7681 0.1818 -1.7954 C 0 0 0 0 0 0 1.4471 -0.9946 -2.2052 C 0 0 0 0 0 0 1.9040 -1.1248 -3.5319 C 0 0 0 0 0 0 1.6831 -0.0833 -4.4522 C 0 0 0 0 0 0 1.0208 1.0916 -4.0577 C 0 0 0 0 0 0 0.5630 1.2195 -2.7343 C 0 0 0 0 0 0 -0.2619 2.6615 -2.2613 Cl 0 0 0 0 0 0 2.2544 -0.2463 -6.1396 S 0 0 0 0 0 0 2.4572 1.0996 -6.6939 O 0 0 0 0 0 0 3.3220 -1.2559 -6.1739 O 0 0 0 0 0 0 0.8878 -0.9255 -6.9447 N 0 0 0 0 0 0 0.5207 -2.3317 -6.7636 C 0 0 0 0 0 0 -1.0101 -2.3433 -6.7743 C 0 0 0 0 0 0 -1.3770 -1.1203 -7.6118 C 0 0 0 0 0 0 -0.2821 -0.1082 -7.2704 C 0 0 0 0 0 0 -3.0844 3.9671 5.5476 H 0 0 0 0 0 0 -2.1480 1.7446 6.1636 H 0 0 0 0 0 0 -1.0177 0.3603 4.4897 H 0 0 0 0 0 0 -1.7413 3.4177 1.4990 H 0 0 0 0 0 0 -2.8730 4.7949 3.2095 H 0 0 0 0 0 0 -0.5672 1.5228 0.9152 H 0 0 0 0 0 0 -0.0099 -1.5650 0.1398 H 0 0 0 0 0 0 1.5328 -0.8337 0.6157 H 0 0 0 0 0 0 1.6328 -1.8107 -1.5233 H 0 0 0 0 0 0 2.4265 -2.0158 -3.8504 H 0 0 0 0 0 0 0.8682 1.8876 -4.7717 H 0 0 0 0 0 0 0.9324 -2.9096 -7.5923 H 0 0 0 0 0 0 0.9303 -2.7356 -5.8371 H 0 0 0 0 0 0 -1.3877 -2.2219 -5.7581 H 0 0 0 0 0 0 -1.4212 -3.2702 -7.1758 H 0 0 0 0 0 0 -2.3797 -0.7458 -7.4031 H 0 0 0 0 0 0 -1.3270 -1.3708 -8.6726 H 0 0 0 0 0 0 -0.5646 0.4884 -6.4029 H 0 0 0 0 0 0 -0.0597 0.5725 -8.0938 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01051225 > 3.49664 > 8.15278e-05 > 1 > ZINC01051225-1060 $$$$ ZINC01051588 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.3860 5.1855 1.5070 C 0 0 0 0 0 0 -3.3531 6.0354 0.7954 C 0 0 0 0 0 0 -3.7453 7.2092 0.1206 C 0 0 0 0 0 0 -2.7817 8.0006 -0.5324 C 0 0 0 0 0 0 -1.4265 7.6201 -0.5169 C 0 0 0 0 0 0 -1.0263 6.4418 0.1502 C 0 0 0 0 0 0 -1.9943 5.6581 0.8127 C 0 0 0 0 0 0 0.2581 6.0466 0.1671 N 0 0 0 0 0 0 1.4451 6.2135 -1.0715 S 0 0 0 0 0 0 1.7819 7.6449 -1.1019 O 0 0 0 0 0 0 2.4671 5.2046 -0.7605 O 0 0 0 0 0 0 0.5686 5.7598 -2.5778 C 0 0 0 0 0 0 0.4037 6.7485 -3.5697 C 0 0 0 0 0 0 -0.3030 6.4656 -4.7590 C 0 0 0 0 0 0 -0.8202 5.1638 -4.9576 C 0 0 0 0 0 0 -0.6572 4.1756 -3.9666 C 0 0 0 0 0 0 0.0294 4.4646 -2.7702 C 0 0 0 0 0 0 0.1578 3.2143 -1.5822 Cl 0 0 0 0 0 0 -0.4559 7.5341 -5.8034 C 0 0 0 0 0 0 0.4124 8.3917 -5.9392 O 0 0 0 0 0 0 -1.6159 7.4918 -6.4750 N 0 0 0 0 0 0 -2.1021 8.2917 -7.5446 C 0 0 0 0 0 0 -1.4390 9.4410 -8.0411 C 0 0 0 0 0 0 -1.9955 10.1784 -9.1030 C 0 0 0 0 0 0 -3.2156 9.7790 -9.6775 C 0 0 0 0 0 0 -3.8829 8.6402 -9.1894 C 0 0 0 0 0 0 -3.3318 7.8953 -8.1244 C 0 0 0 0 0 0 -4.1633 6.4517 -7.4980 S 0 0 0 0 0 0 -5.7282 6.2462 -8.3935 C 0 0 0 0 0 0 -4.1202 4.1290 1.4592 H 0 0 0 0 0 0 -4.4538 5.4759 2.5557 H 0 0 0 0 0 0 -5.3707 5.3042 1.0539 H 0 0 0 0 0 0 -4.7830 7.5116 0.1069 H 0 0 0 0 0 0 -3.0797 8.9061 -1.0407 H 0 0 0 0 0 0 -0.7006 8.2500 -1.0107 H 0 0 0 0 0 0 -1.7009 4.7565 1.3310 H 0 0 0 0 0 0 0.4780 5.2836 0.7861 H 0 0 0 0 0 0 0.8204 7.7339 -3.4116 H 0 0 0 0 0 0 -1.3388 4.9067 -5.8710 H 0 0 0 0 0 0 -1.0626 3.1861 -4.1219 H 0 0 0 0 0 0 -2.2448 6.7479 -6.2109 H 0 0 0 0 0 0 -0.5036 9.7838 -7.6263 H 0 0 0 0 0 0 -1.4822 11.0537 -9.4753 H 0 0 0 0 0 0 -3.6399 10.3472 -10.4929 H 0 0 0 0 0 0 -4.8162 8.3545 -9.6468 H 0 0 0 0 0 0 -6.3649 7.1215 -8.2626 H 0 0 0 0 0 0 -5.5466 6.0947 -9.4578 H 0 0 0 0 0 0 -6.2635 5.3761 -8.0131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01051588 > -5.77703 > 4.41948e-05 > 1 > ZINC01051588-1061 $$$$ ZINC01052308 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.4606 7.8580 1.3016 C 0 0 0 0 0 0 9.4799 6.7359 1.2580 C 0 0 0 0 0 0 8.1347 6.7829 1.5225 C 0 0 0 0 0 0 7.4856 5.5202 1.3777 C 0 0 0 0 0 0 8.3631 4.5179 1.0360 C 0 0 0 0 0 0 9.9864 5.1193 0.8460 S 0 0 0 0 0 0 6.0318 5.3113 1.6179 C 0 0 0 0 0 0 5.4022 5.9884 2.4267 O 0 0 0 0 0 0 5.4914 4.3909 0.8025 N 0 0 0 0 0 0 4.1577 3.9042 0.7477 C 0 0 0 0 0 0 3.7621 3.2298 -0.4292 C 0 0 0 0 0 0 2.4606 2.7024 -0.5470 C 0 0 0 0 0 0 1.5522 2.8420 0.5181 C 0 0 0 0 0 0 1.9335 3.5051 1.6993 C 0 0 0 0 0 0 3.2353 4.0313 1.8170 C 0 0 0 0 0 0 -0.0917 2.1444 0.3656 S 0 0 0 0 0 0 -0.5695 2.3332 -1.0111 O 0 0 0 0 0 0 -0.9114 2.5214 1.5260 O 0 0 0 0 0 0 0.1724 0.4459 0.4989 N 0 0 0 0 0 0 0.8806 -0.2451 1.4095 C 0 0 0 0 0 0 1.3970 -1.5082 1.0563 C 0 0 0 0 0 0 2.1511 -2.2571 1.9806 C 0 0 0 0 0 0 2.3958 -1.7536 3.2816 C 0 0 0 0 0 0 1.8665 -0.4966 3.6317 C 0 0 0 0 0 0 1.1118 0.2520 2.7094 C 0 0 0 0 0 0 3.1227 -2.4146 4.2465 O 0 0 0 0 0 0 3.6357 -3.7018 3.9362 C 0 0 0 0 0 0 10.9525 7.9794 0.3364 H 0 0 0 0 0 0 9.9717 8.8000 1.5511 H 0 0 0 0 0 0 11.2293 7.6694 2.0513 H 0 0 0 0 0 0 7.5883 7.6704 1.8109 H 0 0 0 0 0 0 8.1722 3.4627 0.9088 H 0 0 0 0 0 0 6.1283 4.0490 0.1025 H 0 0 0 0 0 0 4.4484 3.1166 -1.2560 H 0 0 0 0 0 0 2.1492 2.1917 -1.4465 H 0 0 0 0 0 0 1.2275 3.6051 2.5109 H 0 0 0 0 0 0 3.5038 4.5237 2.7403 H 0 0 0 0 0 0 -0.1239 -0.0550 -0.3219 H 0 0 0 0 0 0 1.2261 -1.9151 0.0704 H 0 0 0 0 0 0 2.5308 -3.2167 1.6661 H 0 0 0 0 0 0 2.0362 -0.1057 4.6242 H 0 0 0 0 0 0 0.7041 1.2014 3.0228 H 0 0 0 0 0 0 4.1687 -4.0946 4.8021 H 0 0 0 0 0 0 2.8353 -4.4030 3.6964 H 0 0 0 0 0 0 4.3419 -3.6600 3.1060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01052308 > -14.2688 > 0.000151043 > 1 > ZINC01052308-1062 $$$$ ZINC01052671 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 7.3107 -5.5735 1.1149 C 0 0 0 0 0 0 5.9270 -6.0985 0.8002 C 0 0 0 0 0 0 5.7032 -7.4561 0.5355 C 0 0 0 0 0 0 4.3805 -7.8354 0.2587 C 0 0 0 0 0 0 3.3914 -6.9293 0.2528 N 0 0 0 0 0 0 3.7259 -5.6767 0.5179 C 0 0 0 0 0 0 4.9300 -5.2036 0.7932 N 0 0 0 0 0 0 2.4265 -4.4635 0.5213 S 0 0 0 0 0 0 1.0042 -5.4611 -0.0348 C 0 0 0 0 0 0 -0.2937 -4.6740 -0.1834 C 0 0 0 0 0 0 -1.2649 -5.1815 -0.7392 O 0 0 0 0 0 0 -0.3340 -3.4371 0.3225 N 0 0 0 0 0 0 -1.5271 -2.6902 0.2710 N 0 0 0 0 0 0 -1.6502 -1.3448 0.2674 C 0 0 0 0 0 0 -3.1500 -0.6422 0.3880 S 0 0 0 0 0 0 -0.4431 -0.7336 0.1215 N 0 0 0 0 0 0 -0.1263 0.6503 0.1596 C 0 0 0 0 0 0 0.7693 1.1531 -0.8076 C 0 0 0 0 0 0 1.1569 2.5071 -0.7824 C 0 0 0 0 0 0 0.6639 3.3635 0.2206 C 0 0 0 0 0 0 -0.2121 2.8628 1.2025 C 0 0 0 0 0 0 -0.5997 1.5090 1.1786 C 0 0 0 0 0 0 4.0470 -9.1217 -0.0117 N 0 0 0 0 0 0 5.0121 -10.2161 0.0374 C 0 0 0 0 0 0 2.6800 -9.5071 -0.3606 C 0 0 0 0 0 0 7.5536 -5.7608 2.1607 H 0 0 0 0 0 0 8.0587 -6.0627 0.4913 H 0 0 0 0 0 0 7.3711 -4.4993 0.9365 H 0 0 0 0 0 0 6.5192 -8.1608 0.5457 H 0 0 0 0 0 0 0.8356 -6.2742 0.6717 H 0 0 0 0 0 0 1.2429 -5.9159 -0.9967 H 0 0 0 0 0 0 0.3954 -3.0127 0.8785 H 0 0 0 0 0 0 -2.3363 -3.3009 0.2455 H 0 0 0 0 0 0 0.3027 -1.3322 -0.1922 H 0 0 0 0 0 0 1.1559 0.5083 -1.5833 H 0 0 0 0 0 0 1.8324 2.8893 -1.5338 H 0 0 0 0 0 0 0.9590 4.4029 0.2389 H 0 0 0 0 0 0 -0.5883 3.5156 1.9767 H 0 0 0 0 0 0 -1.2637 1.1380 1.9459 H 0 0 0 0 0 0 5.5062 -10.2419 1.0094 H 0 0 0 0 0 0 4.5497 -11.1908 -0.1185 H 0 0 0 0 0 0 5.7738 -10.0819 -0.7315 H 0 0 0 0 0 0 2.3198 -8.9043 -1.1954 H 0 0 0 0 0 0 2.5939 -10.5542 -0.6500 H 0 0 0 0 0 0 2.0152 -9.3346 0.4867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01052671 > -160.146 > 0.000104034 > 1 > ZINC01052671-1063 $$$$ ZINC01054959 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.4969 3.4015 -10.4617 C 0 0 0 0 0 0 -4.8016 3.2174 -9.1283 C 0 0 0 0 0 0 -3.8877 4.1858 -8.6661 C 0 0 0 0 0 0 -3.2396 4.0135 -7.4277 C 0 0 0 0 0 0 -3.5033 2.8743 -6.6345 C 0 0 0 0 0 0 -4.4090 1.8996 -7.1073 C 0 0 0 0 0 0 -5.0564 2.0726 -8.3458 C 0 0 0 0 0 0 -4.7627 0.3330 -6.0792 Br 0 0 0 0 0 0 -2.8936 2.6670 -5.4503 N 0 0 0 0 0 0 -2.6212 3.4522 -4.3570 C 0 0 0 0 0 0 -2.7594 4.7606 -4.4782 N 0 0 0 0 0 0 -2.4669 5.3903 -3.3551 C 0 0 0 0 0 0 -2.0738 4.8753 -2.2092 N 0 0 0 0 0 0 -1.9889 3.5520 -2.2533 C 0 0 0 0 0 0 -2.2436 2.7705 -3.2957 N 0 0 0 0 0 0 -1.5786 2.9146 -1.0831 N 0 0 0 0 0 0 -1.1757 1.5082 -1.0345 C 0 0 0 0 0 0 0.3594 1.4087 -1.0964 C 0 0 0 0 0 0 0.9284 2.1390 -0.0104 O 0 0 0 0 0 0 0.5490 3.5148 -0.0169 C 0 0 0 0 0 0 -0.9852 3.6254 0.0506 C 0 0 0 0 0 0 -2.5739 6.7550 -3.3625 N 0 0 0 0 0 0 -3.0080 7.5979 -4.4594 C 0 0 0 0 0 0 -3.0103 9.0460 -4.0848 C 0 0 0 0 0 0 -3.3252 10.1855 -4.7711 C 0 0 0 0 0 0 -3.1292 11.2685 -3.8695 C 0 0 0 0 0 0 -2.7084 10.7108 -2.6959 C 0 0 0 0 0 0 -2.6303 9.3570 -2.8091 O 0 0 0 0 0 0 -4.8905 2.9809 -11.2643 H 0 0 0 0 0 0 -6.4678 2.9051 -10.4688 H 0 0 0 0 0 0 -5.6600 4.4589 -10.6728 H 0 0 0 0 0 0 -3.6763 5.0650 -9.2577 H 0 0 0 0 0 0 -2.5390 4.7637 -7.0913 H 0 0 0 0 0 0 -5.7473 1.3173 -8.6896 H 0 0 0 0 0 0 -2.9059 1.6945 -5.1821 H 0 0 0 0 0 0 -1.6237 0.9210 -1.8363 H 0 0 0 0 0 0 -1.5382 1.0662 -0.1061 H 0 0 0 0 0 0 0.6729 0.3670 -1.0254 H 0 0 0 0 0 0 0.7365 1.7915 -2.0463 H 0 0 0 0 0 0 0.9360 4.0079 -0.9103 H 0 0 0 0 0 0 1.0009 4.0108 0.8423 H 0 0 0 0 0 0 -1.2856 4.6727 0.0861 H 0 0 0 0 0 0 -1.3481 3.1816 0.9780 H 0 0 0 0 0 0 -2.3564 7.2223 -2.4962 H 0 0 0 0 0 0 -2.3495 7.4337 -5.3130 H 0 0 0 0 0 0 -4.0079 7.2898 -4.7672 H 0 0 0 0 0 0 -3.6567 10.2322 -5.7982 H 0 0 0 0 0 0 -3.2774 12.3225 -4.0550 H 0 0 0 0 0 0 -2.4345 11.1101 -1.7298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01054959 > -222.617 > 9.40292e-05 > 1 > ZINC01054959-1064 $$$$ ZINC01055473 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8048 2.8049 0.5287 C 0 0 0 0 0 0 -1.4205 2.7625 -0.1268 C 0 0 0 0 0 0 -0.3576 3.3848 0.7170 C 0 0 0 0 0 0 0.5859 2.7482 1.4826 C 0 0 0 0 0 0 1.4529 3.6494 2.1689 C 0 0 0 0 0 0 1.1594 4.9671 1.9330 C 0 0 0 0 0 0 -0.1907 5.1192 0.8280 S 0 0 0 0 0 0 1.8221 6.1899 2.4363 C 0 0 0 0 0 0 2.9343 6.1006 2.9516 O 0 0 0 0 0 0 1.1139 7.3307 2.3489 N 0 0 0 0 0 0 1.4654 8.6546 2.7296 C 0 0 0 0 0 0 0.4212 9.6053 2.7784 C 0 0 0 0 0 0 0.6872 10.9437 3.1294 C 0 0 0 0 0 0 2.0048 11.3367 3.4286 C 0 0 0 0 0 0 3.0565 10.4043 3.3783 C 0 0 0 0 0 0 2.7897 9.0662 3.0261 C 0 0 0 0 0 0 2.3596 13.0438 3.8412 S 0 0 0 0 0 0 1.1066 13.7777 4.0721 O 0 0 0 0 0 0 3.4706 13.0915 4.8018 O 0 0 0 0 0 0 3.0229 13.6723 2.3827 N 0 0 0 0 0 0 2.5880 13.4992 1.1225 C 0 0 0 0 0 0 1.2082 13.5340 0.8253 C 0 0 0 0 0 0 0.7580 13.3478 -0.4949 C 0 0 0 0 0 0 1.6858 13.1301 -1.5296 C 0 0 0 0 0 0 3.0635 13.1038 -1.2429 C 0 0 0 0 0 0 3.5216 13.2898 0.0788 C 0 0 0 0 0 0 5.0141 13.2501 0.3609 C 0 0 0 0 0 0 -3.5537 2.3382 -0.1115 H 0 0 0 0 0 0 -3.1216 3.8310 0.7173 H 0 0 0 0 0 0 -2.8042 2.2747 1.4816 H 0 0 0 0 0 0 -1.1555 1.7272 -0.3451 H 0 0 0 0 0 0 -1.4604 3.2707 -1.0910 H 0 0 0 0 0 0 0.6866 1.6761 1.5731 H 0 0 0 0 0 0 2.2566 3.3144 2.8089 H 0 0 0 0 0 0 0.1863 7.2120 1.9749 H 0 0 0 0 0 0 -0.5950 9.3182 2.5504 H 0 0 0 0 0 0 -0.1091 11.6727 3.1675 H 0 0 0 0 0 0 4.0632 10.7220 3.6069 H 0 0 0 0 0 0 3.6208 8.3784 2.9845 H 0 0 0 0 0 0 4.0033 13.8735 2.4773 H 0 0 0 0 0 0 0.4827 13.7179 1.6044 H 0 0 0 0 0 0 -0.2995 13.3797 -0.7130 H 0 0 0 0 0 0 1.3416 12.9896 -2.5444 H 0 0 0 0 0 0 3.7668 12.9398 -2.0465 H 0 0 0 0 0 0 5.2436 12.4751 1.0929 H 0 0 0 0 0 0 5.5848 13.0346 -0.5428 H 0 0 0 0 0 0 5.3534 14.2106 0.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01055473 > -13.8822 > 0.00011068 > 1 > ZINC01055473-1065 $$$$ ZINC01056465 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0053 1.7510 2.3822 C 0 0 0 0 0 0 -2.0438 2.4516 1.0642 C 0 0 0 0 0 0 -1.2338 2.2313 -0.0263 C 0 0 0 0 0 0 -1.5564 3.1008 -1.1269 C 0 0 0 0 0 0 -2.6057 3.9415 -0.8429 C 0 0 0 0 0 0 -3.2149 3.7062 0.7655 S 0 0 0 0 0 0 -0.8857 3.1349 -2.4585 C 0 0 0 0 0 0 -0.6487 2.1348 -3.1304 O 0 0 0 0 0 0 -0.5637 4.3702 -2.8606 N 0 0 0 0 0 0 0.1325 4.6833 -4.1033 C 0 0 0 0 0 0 -0.8027 4.6039 -5.3222 C 0 0 0 0 0 0 -0.0834 4.9529 -6.6110 C 0 0 0 0 0 0 -0.1668 6.2590 -7.1415 C 0 0 0 0 0 0 0.5092 6.5790 -8.3360 C 0 0 0 0 0 0 1.2696 5.5934 -8.9930 C 0 0 0 0 0 0 1.3556 4.2877 -8.4726 C 0 0 0 0 0 0 0.6780 3.9687 -7.2786 C 0 0 0 0 0 0 2.1084 6.0137 -10.5178 S 0 0 0 0 0 0 2.9595 7.1902 -10.3005 O 0 0 0 0 0 0 2.6394 4.7853 -11.1226 O 0 0 0 0 0 0 0.8321 6.5157 -11.5206 N 0 0 0 0 0 0 -0.1396 1.2588 -0.0773 C 0 0 0 0 0 0 1.0309 1.4799 0.6782 C 0 0 0 0 0 0 2.0827 0.5431 0.6507 C 0 0 0 0 0 0 1.9669 -0.6223 -0.1316 C 0 0 0 0 0 0 0.7982 -0.8504 -0.8836 C 0 0 0 0 0 0 -0.2534 0.0862 -0.8527 C 0 0 0 0 0 0 -1.1648 2.1019 2.9809 H 0 0 0 0 0 0 -2.9201 1.9241 2.9491 H 0 0 0 0 0 0 -1.8956 0.6747 2.2461 H 0 0 0 0 0 0 -3.0736 4.6675 -1.4908 H 0 0 0 0 0 0 -0.7560 5.1182 -2.2134 H 0 0 0 0 0 0 0.5535 5.6857 -4.0213 H 0 0 0 0 0 0 0.9768 4.0022 -4.2306 H 0 0 0 0 0 0 -1.2165 3.5985 -5.4178 H 0 0 0 0 0 0 -1.6540 5.2728 -5.1905 H 0 0 0 0 0 0 -0.7460 7.0197 -6.6378 H 0 0 0 0 0 0 0.4563 7.5732 -8.7562 H 0 0 0 0 0 0 1.9412 3.5403 -8.9885 H 0 0 0 0 0 0 0.7466 2.9673 -6.8757 H 0 0 0 0 0 0 0.3136 5.6926 -11.8181 H 0 0 0 0 0 0 1.2344 6.9936 -12.3238 H 0 0 0 0 0 0 1.1200 2.3719 1.2809 H 0 0 0 0 0 0 2.9779 0.7188 1.2292 H 0 0 0 0 0 0 2.7738 -1.3404 -0.1563 H 0 0 0 0 0 0 0.7071 -1.7411 -1.4878 H 0 0 0 0 0 0 -1.1465 -0.0869 -1.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01056465 > -18.5738 > 7.96758e-05 > 1 > ZINC01056465-1066 $$$$ ZINC01057620 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7382 3.2410 5.7886 C 0 0 0 0 0 0 4.6473 4.2606 4.6722 C 0 0 0 0 0 0 4.2434 5.5819 4.9500 C 0 0 0 0 0 0 4.1676 6.5319 3.9131 C 0 0 0 0 0 0 4.4882 6.1693 2.5883 C 0 0 0 0 0 0 4.9057 4.8481 2.3165 C 0 0 0 0 0 0 4.9824 3.8979 3.3523 C 0 0 0 0 0 0 4.3976 7.0962 1.6185 N 0 0 0 0 0 0 4.0608 6.8907 -0.0601 S 0 0 0 0 0 0 5.2468 6.2276 -0.6212 O 0 0 0 0 0 0 3.6492 8.2242 -0.5214 O 0 0 0 0 0 0 2.6496 5.7608 -0.0774 C 0 0 0 0 0 0 2.8832 4.4342 -0.4937 C 0 0 0 0 0 0 1.8425 3.4815 -0.4898 C 0 0 0 0 0 0 0.5449 3.8830 -0.0989 C 0 0 0 0 0 0 0.3038 5.2078 0.3131 C 0 0 0 0 0 0 1.3498 6.1557 0.3376 C 0 0 0 0 0 0 1.0395 7.5693 0.8007 C 0 0 0 0 0 0 2.1218 2.0761 -0.9349 C 0 0 0 0 0 0 2.9661 1.8534 -1.7985 O 0 0 0 0 0 0 1.4531 1.1324 -0.2510 N 0 0 0 0 0 0 1.4656 -0.2802 -0.4177 C 0 0 0 0 0 0 0.9695 -1.0614 0.6489 C 0 0 0 0 0 0 0.9343 -2.4661 0.5510 C 0 0 0 0 0 0 1.3879 -3.1024 -0.6197 C 0 0 0 0 0 0 1.8733 -2.3337 -1.6936 C 0 0 0 0 0 0 1.9101 -0.9290 -1.5969 C 0 0 0 0 0 0 2.4160 -3.1158 -3.1319 Cl 0 0 0 0 0 0 3.9943 3.4406 6.5604 H 0 0 0 0 0 0 4.5686 2.2322 5.4111 H 0 0 0 0 0 0 5.7268 3.2737 6.2473 H 0 0 0 0 0 0 3.9937 5.8741 5.9598 H 0 0 0 0 0 0 3.8552 7.5390 4.1473 H 0 0 0 0 0 0 5.1879 4.5515 1.3169 H 0 0 0 0 0 0 5.3099 2.8932 3.1270 H 0 0 0 0 0 0 4.3215 8.0549 1.9124 H 0 0 0 0 0 0 3.8756 4.1440 -0.8107 H 0 0 0 0 0 0 -0.2803 3.1853 -0.1247 H 0 0 0 0 0 0 -0.6958 5.4945 0.6080 H 0 0 0 0 0 0 1.0907 8.2638 -0.0386 H 0 0 0 0 0 0 0.0386 7.6385 1.2270 H 0 0 0 0 0 0 1.7435 7.8959 1.5652 H 0 0 0 0 0 0 0.9022 1.4872 0.5129 H 0 0 0 0 0 0 0.6175 -0.5927 1.5567 H 0 0 0 0 0 0 0.5593 -3.0573 1.3738 H 0 0 0 0 0 0 1.3620 -4.1796 -0.6988 H 0 0 0 0 0 0 2.2785 -0.3723 -2.4456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01057620 > 3.17125 > 7.8064e-05 > 1 > ZINC01057620-1067 $$$$ ZINC01058091 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1578 7.0030 8.5088 C 0 0 0 0 0 0 0.2682 7.0429 6.9837 C 0 0 0 0 0 0 1.6422 6.9671 6.6335 O 0 0 0 0 0 0 1.9794 6.9878 5.2978 C 0 0 0 0 0 0 3.3501 6.9151 4.9859 C 0 0 0 0 0 0 3.7903 6.9254 3.6492 C 0 0 0 0 0 0 2.8595 7.0096 2.5877 C 0 0 0 0 0 0 1.4813 7.0878 2.8993 C 0 0 0 0 0 0 1.0446 7.0759 4.2379 C 0 0 0 0 0 0 3.3035 7.0033 1.2261 N 0 0 0 0 0 0 4.3096 7.7501 0.7420 C 0 0 0 0 0 0 4.9730 8.5827 1.3579 O 0 0 0 0 0 0 4.5552 7.4655 -0.7321 C 0 0 0 0 0 0 3.4856 6.4228 -1.0750 C 0 0 2 0 0 0 2.7753 6.8369 -1.7912 H 0 0 0 0 0 0 2.7828 6.2271 0.2641 C 0 0 0 0 0 0 1.8596 5.4186 0.3897 O 0 0 0 0 0 0 4.2136 4.8948 -1.7595 S 0 0 0 0 0 0 2.7532 3.9459 -2.3012 C 0 0 0 0 0 0 2.5725 2.6334 -1.5356 C 0 0 0 0 0 0 2.8588 1.5744 -2.0885 O 0 0 0 0 0 0 2.1011 2.7435 -0.2814 N 0 0 0 0 0 0 1.8667 1.7487 0.7046 C 0 0 0 0 0 0 1.5988 2.2054 2.0135 C 0 0 0 0 0 0 1.3483 1.2894 3.0533 C 0 0 0 0 0 0 1.3578 -0.0924 2.7920 C 0 0 0 0 0 0 1.6163 -0.5578 1.4902 C 0 0 0 0 0 0 1.8681 0.3555 0.4475 C 0 0 0 0 0 0 1.1156 -0.9723 3.7912 F 0 0 0 0 0 0 -0.8830 7.0588 8.8274 H 0 0 0 0 0 0 0.5821 6.0807 8.9060 H 0 0 0 0 0 0 0.6928 7.8389 8.9598 H 0 0 0 0 0 0 -0.1701 7.9689 6.6083 H 0 0 0 0 0 0 -0.2813 6.2037 6.5543 H 0 0 0 0 0 0 4.0731 6.8513 5.7859 H 0 0 0 0 0 0 4.8515 6.8686 3.4521 H 0 0 0 0 0 0 0.7416 7.1548 2.1145 H 0 0 0 0 0 0 -0.0163 7.1352 4.4246 H 0 0 0 0 0 0 5.5710 7.0932 -0.8678 H 0 0 0 0 0 0 4.4390 8.3794 -1.3148 H 0 0 0 0 0 0 2.8749 3.7129 -3.3596 H 0 0 0 0 0 0 1.8478 4.5476 -2.2227 H 0 0 0 0 0 0 1.9307 3.6991 0.0258 H 0 0 0 0 0 0 1.5869 3.2639 2.2339 H 0 0 0 0 0 0 1.1483 1.6435 4.0536 H 0 0 0 0 0 0 1.6196 -1.6192 1.2924 H 0 0 0 0 0 0 2.0542 -0.0414 -0.5386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01058091 > 14_R_18_16_13_15 > 21.7369 > 0.000136953 > 1 > 14_R_18_16_13_15 > 14_R_18_16_13_15 > ZINC01058091-1068 $$$$ ZINC01059762 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4225 -0.4187 -1.5728 C 0 0 0 0 0 0 3.3385 -0.3407 -0.5073 C 0 0 0 0 0 0 3.0987 -1.0616 0.6780 C 0 0 0 0 0 0 1.9454 -1.8603 0.8055 C 0 0 0 0 0 0 1.0159 -1.9391 -0.2595 C 0 0 0 0 0 0 1.2675 -1.2161 -1.4501 C 0 0 0 0 0 0 -0.2083 -2.8006 -0.1517 C 0 0 0 0 0 0 -0.1451 -3.9494 0.2809 O 0 0 0 0 0 0 -1.3438 -2.1915 -0.5372 N 0 0 0 0 0 0 -2.6639 -2.7134 -0.5697 C 0 0 0 0 0 0 -3.7322 -1.7916 -0.4985 C 0 0 0 0 0 0 -5.0666 -2.2427 -0.5365 C 0 0 0 0 0 0 -5.3340 -3.6191 -0.6589 C 0 0 0 0 0 0 -4.2806 -4.5467 -0.7527 C 0 0 0 0 0 0 -2.9466 -4.0952 -0.7113 C 0 0 0 0 0 0 -7.0263 -4.2029 -0.6666 S 0 0 0 0 0 0 -7.9340 -3.0530 -0.7887 O 0 0 0 0 0 0 -7.1122 -5.3448 -1.5865 O 0 0 0 0 0 0 -7.2061 -4.8396 0.9179 N 0 0 2 0 0 0 -7.1946 -3.9528 2.0822 C 0 0 0 0 0 0 -5.8492 -4.0588 2.8276 C 0 0 0 0 0 0 -5.8462 -3.1848 4.0916 C 0 0 0 0 0 0 -7.0223 -3.5363 5.0175 C 0 0 0 0 0 0 -8.3643 -3.4334 4.2743 C 0 0 0 0 0 0 -8.3716 -4.3057 3.0086 C 0 0 0 0 0 0 1.7355 -2.5195 1.9700 F 0 0 0 0 0 0 2.6112 0.1262 -2.4874 H 0 0 0 0 0 0 4.2271 0.2672 -0.5988 H 0 0 0 0 0 0 3.7988 -1.0051 1.4985 H 0 0 0 0 0 0 0.5849 -1.2848 -2.2853 H 0 0 0 0 0 0 -1.2404 -1.2146 -0.7589 H 0 0 0 0 0 0 -3.5412 -0.7325 -0.4015 H 0 0 0 0 0 0 -5.8874 -1.5432 -0.4683 H 0 0 0 0 0 0 -4.5025 -5.5986 -0.8586 H 0 0 0 0 0 0 -2.1546 -4.8257 -0.7952 H 0 0 0 0 0 0 -6.7007 -5.7153 1.0317 H 0 0 0 0 0 0 -7.3307 -2.9247 1.7405 H 0 0 0 0 0 0 -5.6578 -5.0952 3.1095 H 0 0 0 0 0 0 -5.0248 -3.7573 2.1809 H 0 0 0 0 0 0 -5.9050 -2.1329 3.8085 H 0 0 0 0 0 0 -4.9030 -3.3071 4.6255 H 0 0 0 0 0 0 -7.0252 -2.8740 5.8842 H 0 0 0 0 0 0 -6.8947 -4.5483 5.4050 H 0 0 0 0 0 0 -8.5538 -2.3944 4.0010 H 0 0 0 0 0 0 -9.1801 -3.7309 4.9341 H 0 0 0 0 0 0 -9.3155 -4.1744 2.4770 H 0 0 0 0 0 0 -8.3225 -5.3577 3.2933 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01059762 > 7.92943 > 0.000117658 > 1 > 19_S_16_20_36 > 19_S_16_20_36 > ZINC01059762-1069 $$$$ ZINC01060436 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3585 5.3408 2.3892 C 0 0 0 0 0 0 -2.8440 4.1392 2.9392 C 0 0 0 0 0 0 -2.3237 2.9038 2.5065 C 0 0 0 0 0 0 -1.3184 2.8609 1.5176 C 0 0 0 0 0 0 -0.8275 4.0704 0.9773 C 0 0 0 0 0 0 -1.3482 5.3051 1.4096 C 0 0 0 0 0 0 -0.8519 1.6665 1.1137 N 0 0 0 0 0 0 -0.2240 1.2166 -0.4277 S 0 0 0 0 0 0 -0.3092 -0.2499 -0.4636 O 0 0 0 0 0 0 1.0748 1.8973 -0.5391 O 0 0 0 0 0 0 -1.3887 1.9286 -1.6022 C 0 0 0 0 0 0 -0.9207 2.9405 -2.4656 C 0 0 0 0 0 0 -1.7852 3.5414 -3.4057 C 0 0 0 0 0 0 -3.1365 3.1297 -3.4603 C 0 0 0 0 0 0 -3.6071 2.1225 -2.5945 C 0 0 0 0 0 0 -2.7424 1.5169 -1.6604 C 0 0 0 0 0 0 -3.3977 0.3140 -0.6047 Cl 0 0 0 0 0 0 -1.2692 4.6380 -4.2896 C 0 0 0 0 0 0 -0.4051 5.4143 -3.8921 O 0 0 0 0 0 0 -1.7683 4.6596 -5.5306 N 0 0 0 0 0 0 -1.3818 5.6126 -6.5639 C 0 0 1 0 0 0 -1.2212 6.5942 -6.1115 H 0 0 0 0 0 0 -0.1358 5.1542 -7.3553 C 0 0 0 0 0 0 -0.6543 5.0873 -8.8039 C 0 0 2 0 0 0 -0.0249 4.4916 -9.4665 H 0 0 0 0 0 0 -0.9209 6.5143 -9.3200 C 0 0 0 0 0 0 -2.1846 6.9290 -8.5404 C 0 0 0 0 0 0 -2.4611 5.6929 -7.6650 C 0 0 1 0 0 0 -3.4856 5.6554 -7.2918 H 0 0 0 0 0 0 -2.0677 4.5566 -8.6052 C 0 0 0 0 0 0 -2.7555 6.2892 2.7224 H 0 0 0 0 0 0 -3.6159 4.1644 3.6945 H 0 0 0 0 0 0 -2.7110 1.9915 2.9369 H 0 0 0 0 0 0 -0.0409 4.0692 0.2364 H 0 0 0 0 0 0 -0.9656 6.2249 0.9912 H 0 0 0 0 0 0 -1.1606 0.8654 1.6396 H 0 0 0 0 0 0 0.1108 3.2594 -2.4027 H 0 0 0 0 0 0 -3.8268 3.5959 -4.1490 H 0 0 0 0 0 0 -4.6433 1.8189 -2.6344 H 0 0 0 0 0 0 -2.4330 3.9462 -5.7798 H 0 0 0 0 0 0 0.6973 5.8502 -7.2463 H 0 0 0 0 0 0 0.2153 4.1744 -7.0278 H 0 0 0 0 0 0 -0.0791 7.1842 -9.1379 H 0 0 0 0 0 0 -1.1159 6.5109 -10.3935 H 0 0 0 0 0 0 -3.0136 7.1139 -9.2249 H 0 0 0 0 0 0 -2.0334 7.8343 -7.9506 H 0 0 0 0 0 0 -2.0964 3.5703 -8.1391 H 0 0 0 0 0 0 -2.6540 4.5323 -9.5258 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01060436 > 21_S_20_28_23_22 > 24_R_23_30_26_25 > 28_S_21_30_27_29 > 28.7579 > 0.000106567 > 1 > 21_S_20_28_23_22 > 24_R_23_30_26_25 > 28_S_21_30_27_29 > 21_S_20_28_23_22 > 24_R_23_30_26_25 > 28_S_21_30_27_29 > ZINC01060436-1070 $$$$ ZINC01060865 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3283 3.2631 -3.3659 C 0 0 0 0 0 0 0.2994 2.3862 -2.9305 O 0 0 0 0 0 0 -0.6878 2.0368 -3.8312 C 0 0 0 0 0 0 -0.7347 2.5034 -5.1687 C 0 0 0 0 0 0 -1.7747 2.1016 -6.0275 C 0 0 0 0 0 0 -2.7767 1.2325 -5.5628 C 0 0 0 0 0 0 -2.7412 0.7625 -4.2375 C 0 0 0 0 0 0 -1.6976 1.1624 -3.3671 C 0 0 0 0 0 0 -1.5754 0.7427 -2.0149 N 0 0 0 0 0 0 -2.3432 -0.0686 -1.2694 C 0 0 0 0 0 0 -3.3610 -0.6253 -1.6714 O 0 0 0 0 0 0 -1.8978 -0.2985 0.1756 C 0 0 0 0 0 0 -0.3704 0.5797 0.6643 S 0 0 0 0 0 0 -0.2648 0.0314 2.3301 C 0 0 0 0 0 0 0.7322 0.4274 3.1240 N 0 0 0 0 0 0 1.4908 1.0416 2.8901 H 0 0 0 0 0 0 0.4851 -0.1812 4.2951 C 0 0 0 0 0 0 -0.6254 -0.9277 4.2291 N 0 0 0 0 0 0 -1.1152 -0.7885 2.9446 N 0 0 0 0 0 0 1.3180 -0.0500 5.4937 C 0 0 0 0 0 0 2.4787 0.7592 5.4852 C 0 0 0 0 0 0 3.2744 0.8800 6.6420 C 0 0 0 0 0 0 2.9182 0.1937 7.8182 C 0 0 0 0 0 0 1.7656 -0.6137 7.8373 C 0 0 0 0 0 0 0.9703 -0.7344 6.6808 C 0 0 0 0 0 0 -4.0478 0.7449 -6.6217 Cl 0 0 0 0 0 0 2.0226 3.4387 -2.5443 H 0 0 0 0 0 0 1.8973 2.8323 -4.1909 H 0 0 0 0 0 0 0.9262 4.2308 -3.6691 H 0 0 0 0 0 0 0.0149 3.1712 -5.5635 H 0 0 0 0 0 0 -1.8064 2.4597 -7.0461 H 0 0 0 0 0 0 -3.5279 0.0972 -3.9183 H 0 0 0 0 0 0 -0.7704 1.1220 -1.5335 H 0 0 0 0 0 0 -2.7122 0.0061 0.8339 H 0 0 0 0 0 0 -1.7565 -1.3702 0.3203 H 0 0 0 0 0 0 2.7729 1.2951 4.5963 H 0 0 0 0 0 0 4.1596 1.4996 6.6287 H 0 0 0 0 0 0 3.5279 0.2859 8.7057 H 0 0 0 0 0 0 1.4892 -1.1420 8.7386 H 0 0 0 0 0 0 0.0873 -1.3578 6.7081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01060865 > -24.1421 > 6.55544e-05 > 1 > ZINC01060865-1071 $$$$ ZINC01061308 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5430 -6.4027 2.9281 C 0 0 0 0 0 0 -2.7790 -6.6958 2.3189 C 0 0 0 0 0 0 -2.8307 -7.0363 0.9543 C 0 0 0 0 0 0 -1.6454 -7.0849 0.1972 C 0 0 0 0 0 0 -0.4076 -6.7925 0.8028 C 0 0 0 0 0 0 -0.3517 -6.4456 2.1706 C 0 0 0 0 0 0 0.9875 -6.1186 2.8245 C 0 0 0 0 0 0 1.4205 -4.6577 2.6290 C 0 0 0 0 0 0 2.5890 -4.3530 2.8549 O 0 0 0 0 0 0 0.4825 -3.7890 2.2087 N 0 0 0 0 0 0 0.5972 -2.3988 1.9457 C 0 0 0 0 0 0 1.5831 -1.5734 2.5420 C 0 0 0 0 0 0 1.6290 -0.1964 2.2474 C 0 0 0 0 0 0 0.6874 0.3593 1.3623 C 0 0 0 0 0 0 -0.3074 -0.4464 0.7773 C 0 0 0 0 0 0 -0.3540 -1.8229 1.0745 C 0 0 0 0 0 0 0.7775 2.1011 0.9579 S 0 0 0 0 0 0 -0.4406 2.4937 0.2346 O 0 0 0 0 0 0 1.2227 2.8271 2.1547 O 0 0 0 0 0 0 2.0822 2.1554 -0.1570 N 0 0 2 0 0 0 1.9566 1.5417 -1.4797 C 0 0 0 0 0 0 2.7394 0.2148 -1.5350 C 0 0 0 0 0 0 2.6733 -0.4088 -2.9380 C 0 0 0 0 0 0 3.1711 0.5737 -4.0108 C 0 0 0 0 0 0 2.3930 1.8987 -3.9546 C 0 0 0 0 0 0 2.4556 2.5257 -2.5525 C 0 0 0 0 0 0 -4.0190 -7.3141 0.3703 F 0 0 0 0 0 0 -1.5170 -6.1468 3.9783 H 0 0 0 0 0 0 -3.6920 -6.6644 2.8954 H 0 0 0 0 0 0 -1.6912 -7.3505 -0.8489 H 0 0 0 0 0 0 0.4967 -6.8354 0.2116 H 0 0 0 0 0 0 1.7602 -6.7708 2.4155 H 0 0 0 0 0 0 0.9423 -6.3274 3.8938 H 0 0 0 0 0 0 -0.4045 -4.2180 1.9870 H 0 0 0 0 0 0 2.3090 -1.9747 3.2342 H 0 0 0 0 0 0 2.3783 0.4380 2.6982 H 0 0 0 0 0 0 -1.0254 -0.0033 0.1023 H 0 0 0 0 0 0 -1.1217 -2.4316 0.6186 H 0 0 0 0 0 0 2.9780 2.0172 0.3051 H 0 0 0 0 0 0 0.9011 1.3391 -1.6728 H 0 0 0 0 0 0 3.7836 0.3847 -1.2683 H 0 0 0 0 0 0 2.3463 -0.4956 -0.8072 H 0 0 0 0 0 0 1.6460 -0.7021 -3.1590 H 0 0 0 0 0 0 3.2672 -1.3232 -2.9667 H 0 0 0 0 0 0 3.0726 0.1263 -5.0007 H 0 0 0 0 0 0 4.2351 0.7674 -3.8660 H 0 0 0 0 0 0 1.3515 1.7246 -4.2289 H 0 0 0 0 0 0 2.7916 2.5973 -4.6911 H 0 0 0 0 0 0 1.8548 3.4364 -2.5299 H 0 0 0 0 0 0 3.4812 2.8282 -2.3362 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01061308 > -0.717928 > 8.53102e-05 > 1 > 20_S_17_21_39 > 20_S_17_21_39 > ZINC01061308-1072 $$$$ ZINC01061646 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0146 5.0226 -0.9460 C 0 0 0 0 0 0 0.0079 3.6993 -0.1740 C 0 0 0 0 0 0 -0.6194 2.6390 -0.9623 N 0 0 1 0 0 0 -0.5792 1.0232 -0.3867 S 0 0 0 0 0 0 -1.2116 0.1954 -1.4221 O 0 0 0 0 0 0 0.7897 0.7562 0.0777 O 0 0 0 0 0 0 -1.6768 1.0874 1.0274 C 0 0 0 0 0 0 -1.1440 1.1318 2.3294 C 0 0 0 0 0 0 -2.0128 1.1969 3.4370 C 0 0 0 0 0 0 -3.4123 1.2286 3.2475 C 0 0 0 0 0 0 -3.9367 1.1678 1.9321 C 0 0 0 0 0 0 -3.0688 1.1004 0.8240 C 0 0 0 0 0 0 -4.2259 1.2782 4.4099 N 0 0 0 0 0 0 -5.4965 1.7007 4.5462 C 0 0 0 0 0 0 -6.1780 2.1421 3.6244 O 0 0 0 0 0 0 -6.1137 1.6288 5.9512 C 0 0 0 0 0 0 -5.0832 1.4132 7.0556 C 0 0 0 0 0 0 -4.8119 0.1115 7.5314 C 0 0 0 0 0 0 -3.8531 -0.0853 8.5445 C 0 0 0 0 0 0 -3.1650 1.0155 9.0888 C 0 0 0 0 0 0 -3.4362 2.3149 8.6208 C 0 0 0 0 0 0 -4.3942 2.5152 7.6078 C 0 0 0 0 0 0 -1.8673 0.7468 10.4525 Br 0 0 0 0 0 0 0.4684 5.8136 -0.3714 H 0 0 0 0 0 0 0.5177 4.9342 -1.8941 H 0 0 0 0 0 0 -1.0337 5.3456 -1.1602 H 0 0 0 0 0 0 -0.5126 3.8034 0.7788 H 0 0 0 0 0 0 1.0375 3.4144 0.0510 H 0 0 0 0 0 0 -1.5327 2.8671 -1.3492 H 0 0 0 0 0 0 -0.0727 1.1138 2.4695 H 0 0 0 0 0 0 -1.5917 1.2290 4.4318 H 0 0 0 0 0 0 -5.0015 1.1615 1.7503 H 0 0 0 0 0 0 -3.4630 1.0493 -0.1805 H 0 0 0 0 0 0 -3.7820 1.0259 5.2812 H 0 0 0 0 0 0 -6.6615 2.5527 6.1407 H 0 0 0 0 0 0 -6.8508 0.8253 5.9659 H 0 0 0 0 0 0 -5.3365 -0.7421 7.1247 H 0 0 0 0 0 0 -3.6445 -1.0804 8.9099 H 0 0 0 0 0 0 -2.9084 3.1573 9.0440 H 0 0 0 0 0 0 -4.5961 3.5181 7.2577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01061646 > -3.47598 > 7.92627e-05 > 1 > 3_S_4_2_29 > 3_S_4_2_29 > ZINC01061646-1073 $$$$ ZINC01061706 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9403 -7.4473 3.2835 C 0 0 0 0 0 0 -2.8475 -6.9920 1.9552 C 0 0 0 0 0 0 -1.5939 -6.6524 1.4141 C 0 0 0 0 0 0 -0.4206 -6.7675 2.1918 C 0 0 0 0 0 0 -0.5188 -7.2187 3.5308 C 0 0 0 0 0 0 -1.7765 -7.5571 4.0682 C 0 0 0 0 0 0 0.8748 -7.3660 4.5411 Cl 0 0 0 0 0 0 0.9216 -6.3944 1.5710 C 0 0 0 0 0 0 1.1626 -4.8866 1.6530 C 0 0 0 0 0 0 2.1239 -4.4633 2.2898 O 0 0 0 0 0 0 0.3032 -4.1092 0.9698 N 0 0 0 0 0 0 0.2604 -2.6936 0.8704 C 0 0 0 0 0 0 0.8276 -1.8278 1.8389 C 0 0 0 0 0 0 0.7322 -0.4306 1.6848 C 0 0 0 0 0 0 0.0661 0.1040 0.5670 C 0 0 0 0 0 0 -0.5162 -0.7450 -0.3926 C 0 0 0 0 0 0 -0.4231 -2.1421 -0.2358 C 0 0 0 0 0 0 -0.0129 1.8798 0.3537 S 0 0 0 0 0 0 -0.9430 2.1953 -0.7402 O 0 0 0 0 0 0 -0.1571 2.4949 1.6798 O 0 0 0 0 0 0 1.5718 2.2587 -0.1881 N 0 0 2 0 0 0 2.0343 1.8138 -1.5035 C 0 0 0 0 0 0 3.0035 0.6236 -1.3602 C 0 0 0 0 0 0 3.5516 0.1881 -2.7283 C 0 0 0 0 0 0 4.2198 1.3621 -3.4626 C 0 0 0 0 0 0 3.2546 2.5506 -3.6038 C 0 0 0 0 0 0 2.7032 2.9892 -2.2376 C 0 0 0 0 0 0 -1.5172 -6.1881 0.1429 F 0 0 0 0 0 0 -3.9019 -7.7070 3.7021 H 0 0 0 0 0 0 -3.7375 -6.8974 1.3498 H 0 0 0 0 0 0 -1.8457 -7.9013 5.0904 H 0 0 0 0 0 0 0.9441 -6.7036 0.5258 H 0 0 0 0 0 0 1.7429 -6.9242 2.0529 H 0 0 0 0 0 0 -0.3884 -4.6145 0.4317 H 0 0 0 0 0 0 1.3329 -2.2141 2.7122 H 0 0 0 0 0 0 1.1626 0.2344 2.4194 H 0 0 0 0 0 0 -1.0274 -0.3185 -1.2437 H 0 0 0 0 0 0 -0.8741 -2.7842 -0.9790 H 0 0 0 0 0 0 2.2540 2.1820 0.5628 H 0 0 0 0 0 0 1.1692 1.4979 -2.0903 H 0 0 0 0 0 0 3.8374 0.8956 -0.7113 H 0 0 0 0 0 0 2.5069 -0.2235 -0.8863 H 0 0 0 0 0 0 2.7386 -0.2094 -3.3375 H 0 0 0 0 0 0 4.2663 -0.6258 -2.6003 H 0 0 0 0 0 0 4.5603 1.0404 -4.4477 H 0 0 0 0 0 0 5.1111 1.6768 -2.9175 H 0 0 0 0 0 0 2.4266 2.2753 -4.2586 H 0 0 0 0 0 0 3.7612 3.3879 -4.0851 H 0 0 0 0 0 0 1.9851 3.7995 -2.3739 H 0 0 0 0 0 0 3.5150 3.3960 -1.6328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01061706 > -17.2556 > 0.000136353 > 1 > 21_S_18_22_39 > 21_S_18_22_39 > ZINC01061706-1074 $$$$ ZINC01061757 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4630 2.7311 -0.6399 C 0 0 0 0 0 0 -3.4125 1.6927 -0.6951 C 0 0 0 0 0 0 -2.9889 0.3499 -0.7029 C 0 0 0 0 0 0 -1.6139 0.0466 -0.6537 C 0 0 0 0 0 0 -0.6590 1.0829 -0.5936 C 0 0 0 0 0 0 -1.0877 2.4314 -0.5904 C 0 0 0 0 0 0 0.6907 0.6601 -0.5514 N 0 0 0 0 0 0 1.8211 1.3562 -0.3576 C 0 0 0 0 0 0 1.8856 2.5736 -0.2080 O 0 0 0 0 0 0 3.0554 0.5013 -0.3329 C 0 0 0 0 0 0 3.0620 -0.6592 0.4761 C 0 0 0 0 0 0 4.1907 -1.4964 0.5137 C 0 0 0 0 0 0 5.3434 -1.1735 -0.2247 C 0 0 0 0 0 0 5.3540 -0.0094 -1.0173 C 0 0 0 0 0 0 4.2189 0.8266 -1.0825 C 0 0 0 0 0 0 4.2954 2.1995 -2.1317 Cl 0 0 0 0 0 0 4.1357 -3.0051 1.4792 S 0 0 0 0 0 0 5.4989 -3.5455 1.5833 O 0 0 0 0 0 0 3.3246 -2.7555 2.6796 O 0 0 0 0 0 0 3.2234 -4.0707 0.4593 N 0 0 0 0 0 0 1.7497 -4.0523 0.5853 C 0 0 0 0 0 0 0.9703 -4.8380 -0.4862 C 0 0 0 0 0 0 0.9447 -4.1523 -1.8612 C 0 0 0 0 0 0 2.2081 -4.4025 -2.6913 C 0 0 0 0 0 0 3.4938 -3.8881 -2.0327 C 0 0 0 0 0 0 3.8660 -4.6400 -0.7415 C 0 0 0 0 0 0 -1.1927 -1.2559 -0.6613 O 0 0 0 0 0 0 -2.7871 3.7621 -0.6362 H 0 0 0 0 0 0 -4.4665 1.9281 -0.7327 H 0 0 0 0 0 0 -3.7288 -0.4354 -0.7470 H 0 0 0 0 0 0 -0.3855 3.2506 -0.5539 H 0 0 0 0 0 0 0.7826 -0.3399 -0.6475 H 0 0 0 0 0 0 2.2034 -0.9192 1.0784 H 0 0 0 0 0 0 6.2066 -1.8223 -0.1849 H 0 0 0 0 0 0 6.2343 0.2408 -1.5918 H 0 0 0 0 0 0 1.5045 -4.4571 1.5687 H 0 0 0 0 0 0 1.4015 -3.0205 0.6030 H 0 0 0 0 0 0 -0.0609 -4.9126 -0.1391 H 0 0 0 0 0 0 1.3196 -5.8684 -0.5595 H 0 0 0 0 0 0 0.7728 -3.0812 -1.7469 H 0 0 0 0 0 0 0.0910 -4.5319 -2.4240 H 0 0 0 0 0 0 2.0913 -3.9176 -3.6614 H 0 0 0 0 0 0 2.3053 -5.4685 -2.9017 H 0 0 0 0 0 0 3.4315 -2.8139 -1.8610 H 0 0 0 0 0 0 4.3067 -4.0236 -2.7474 H 0 0 0 0 0 0 4.9479 -4.5973 -0.6103 H 0 0 0 0 0 0 3.6357 -5.7028 -0.8181 H 0 0 0 0 0 0 -1.9152 -1.8658 -0.6787 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01061757 > -10.5445 > 0.000112654 > 1 > ZINC01061757-1075 $$$$ ZINC01061849 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.6083 4.7697 -1.7804 C 0 0 0 0 0 0 -0.2556 3.8157 -0.6344 C 0 0 0 0 0 0 -0.4806 2.4284 -1.0390 N 0 0 1 0 0 0 -0.0108 1.1562 0.0119 S 0 0 0 0 0 0 -0.2912 -0.0978 -0.6996 O 0 0 0 0 0 0 1.3367 1.4710 0.5078 O 0 0 0 0 0 0 -1.1828 1.3113 1.3576 C 0 0 0 0 0 0 -0.7850 1.9014 2.5718 C 0 0 0 0 0 0 -1.7161 2.0343 3.6211 C 0 0 0 0 0 0 -3.0468 1.5889 3.4578 C 0 0 0 0 0 0 -3.4310 0.9832 2.2352 C 0 0 0 0 0 0 -2.4999 0.8476 1.1863 C 0 0 0 0 0 0 -3.9260 1.7429 4.5620 N 0 0 0 0 0 0 -5.2694 1.7619 4.5927 C 0 0 0 0 0 0 -5.9921 1.6525 3.6046 O 0 0 0 0 0 0 -5.9051 1.9546 5.9718 C 0 0 0 0 0 0 -4.8843 2.1614 6.9493 O 0 0 0 0 0 0 -5.2677 2.3508 8.2583 C 0 0 0 0 0 0 -6.6143 2.3622 8.7024 C 0 0 0 0 0 0 -6.9123 2.5640 10.0647 C 0 0 0 0 0 0 -5.8750 2.7559 10.9954 C 0 0 0 0 0 0 -4.5365 2.7459 10.5632 C 0 0 0 0 0 0 -4.2380 2.5443 9.2017 C 0 0 0 0 0 0 -6.2434 3.0028 12.6615 Cl 0 0 0 0 0 0 -0.0030 4.5637 -2.6643 H 0 0 0 0 0 0 -1.6579 4.6869 -2.0636 H 0 0 0 0 0 0 -0.4251 5.8051 -1.4916 H 0 0 0 0 0 0 -0.8547 4.0409 0.2488 H 0 0 0 0 0 0 0.7920 3.9394 -0.3530 H 0 0 0 0 0 0 -1.3884 2.2398 -1.4589 H 0 0 0 0 0 0 0.2322 2.2465 2.6904 H 0 0 0 0 0 0 -1.3983 2.4878 4.5490 H 0 0 0 0 0 0 -4.4317 0.6060 2.0833 H 0 0 0 0 0 0 -2.7860 0.3822 0.2542 H 0 0 0 0 0 0 -3.5082 1.9176 5.4653 H 0 0 0 0 0 0 -6.5760 2.8139 5.9269 H 0 0 0 0 0 0 -6.4928 1.0664 6.2083 H 0 0 0 0 0 0 -7.4398 2.2191 8.0221 H 0 0 0 0 0 0 -7.9395 2.5719 10.3987 H 0 0 0 0 0 0 -3.7398 2.8930 11.2774 H 0 0 0 0 0 0 -3.2073 2.5380 8.8793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01061849 > -7.53531 > 0.000134731 > 1 > 3_S_4_2_30 > 3_S_4_2_30 > ZINC01061849-1076 $$$$ ZINC01062196 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2494 4.5856 -1.5580 C 0 0 0 0 0 0 2.0641 3.2943 -1.4013 C 0 0 0 0 0 0 2.2961 2.9649 0.0007 N 0 0 0 0 0 0 3.2307 3.4525 0.8496 C 0 0 0 0 0 0 3.1162 2.9578 2.0869 N 0 0 0 0 0 0 2.0580 2.0842 2.0499 N 0 0 0 0 0 0 1.6056 2.1218 0.7963 C 0 0 0 0 0 0 0.2203 1.1963 0.2126 S 0 0 0 0 0 0 -0.0759 0.1527 1.6840 C 0 0 0 0 0 0 -1.2191 -0.8514 1.5354 C 0 0 0 0 0 0 -1.3157 -1.7657 2.3490 O 0 0 0 0 0 0 -2.0538 -0.6605 0.4985 N 0 0 0 0 0 0 -3.1967 -1.4041 0.0949 C 0 0 0 0 0 0 -3.6886 -1.1613 -1.2153 C 0 0 0 0 0 0 -4.8281 -1.8389 -1.7049 C 0 0 0 0 0 0 -5.4614 -2.7542 -0.8519 C 0 0 0 0 0 0 -4.9987 -2.9916 0.4248 C 0 0 0 0 0 0 -3.8690 -2.3328 0.9360 C 0 0 0 0 0 0 -5.7943 -3.9089 1.0317 O 0 0 0 0 0 0 -6.7773 -4.2500 0.0887 C 0 0 0 0 0 0 -6.5593 -3.5152 -1.0886 O 0 0 0 0 0 0 4.2430 4.4521 0.5141 C 0 0 0 0 0 0 5.1841 4.1804 -0.5034 C 0 0 0 0 0 0 6.1471 5.1436 -0.8622 C 0 0 0 0 0 0 6.1769 6.3856 -0.2008 C 0 0 0 0 0 0 5.2536 6.6578 0.8264 C 0 0 0 0 0 0 4.2948 5.6943 1.1951 C 0 0 0 0 0 0 3.4346 5.9894 2.2153 O 0 0 0 0 0 0 1.0826 4.8145 -2.6109 H 0 0 0 0 0 0 0.2729 4.4986 -1.0800 H 0 0 0 0 0 0 1.7648 5.4381 -1.1133 H 0 0 0 0 0 0 3.0199 3.3902 -1.9133 H 0 0 0 0 0 0 1.5507 2.4651 -1.8881 H 0 0 0 0 0 0 0.8350 -0.3992 1.9197 H 0 0 0 0 0 0 -0.2944 0.7889 2.5423 H 0 0 0 0 0 0 -1.7802 0.1039 -0.1016 H 0 0 0 0 0 0 -3.1909 -0.4532 -1.8615 H 0 0 0 0 0 0 -5.2036 -1.6610 -2.7014 H 0 0 0 0 0 0 -3.5515 -2.5443 1.9455 H 0 0 0 0 0 0 -7.7645 -4.0169 0.4893 H 0 0 0 0 0 0 -6.7190 -5.3171 -0.1292 H 0 0 0 0 0 0 5.1716 3.2263 -1.0094 H 0 0 0 0 0 0 6.8639 4.9300 -1.6425 H 0 0 0 0 0 0 6.9136 7.1278 -0.4726 H 0 0 0 0 0 0 5.2863 7.6067 1.3424 H 0 0 0 0 0 0 3.0585 5.2124 2.6128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC01062196 > 27.1889 > 9.31303e-05 > 1 > ZINC01062196-1077 $$$$ ZINC01062952 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.2392 -3.0140 1.0033 C 0 0 0 0 0 0 1.5098 -2.7898 0.2054 C 0 0 0 0 0 0 1.9018 -3.7355 -0.7656 C 0 0 0 0 0 0 3.0779 -3.5395 -1.5115 C 0 0 0 0 0 0 3.8657 -2.3967 -1.2883 C 0 0 0 0 0 0 3.4794 -1.4496 -0.3205 C 0 0 0 0 0 0 2.2955 -1.6375 0.4370 C 0 0 0 0 0 0 1.8525 -0.7565 1.3995 O 0 0 0 0 0 0 2.6334 0.4097 1.6637 C 0 0 0 0 0 0 1.9651 1.2368 2.7644 C 0 0 0 0 0 0 2.4534 2.3166 3.0900 O 0 0 0 0 0 0 0.8510 0.7076 3.2980 N 0 0 0 0 0 0 -0.0012 1.2113 4.3160 C 0 0 0 0 0 0 -1.2964 0.6543 4.4083 C 0 0 0 0 0 0 -2.1946 1.0950 5.4006 C 0 0 0 0 0 0 -1.7917 2.0863 6.3143 C 0 0 0 0 0 0 -0.5024 2.6443 6.2399 C 0 0 0 0 0 0 0.3945 2.2053 5.2458 C 0 0 0 0 0 0 -2.9405 2.6757 7.5562 S 0 0 0 0 0 0 -4.3059 2.3279 7.1369 O 0 0 0 0 0 0 -2.4387 2.3028 8.8849 O 0 0 0 0 0 0 -2.7937 4.3829 7.4381 N 0 0 1 0 0 0 -3.3283 5.0703 6.2599 C 0 0 0 0 0 0 -4.7127 5.6542 6.5741 C 0 0 0 0 0 0 -2.3324 6.1445 5.8036 C 0 0 0 0 0 0 3.5526 -4.6980 -2.6972 Cl 0 0 0 0 0 0 -0.4578 -2.1915 0.8409 H 0 0 0 0 0 0 -0.2576 -3.9411 0.7161 H 0 0 0 0 0 0 0.4674 -3.0676 2.0681 H 0 0 0 0 0 0 1.3045 -4.6172 -0.9454 H 0 0 0 0 0 0 4.7686 -2.2478 -1.8620 H 0 0 0 0 0 0 4.1130 -0.5872 -0.1819 H 0 0 0 0 0 0 3.6360 0.1368 1.9962 H 0 0 0 0 0 0 2.7188 1.0280 0.7688 H 0 0 0 0 0 0 0.5779 -0.1572 2.8528 H 0 0 0 0 0 0 -1.6171 -0.1090 3.7141 H 0 0 0 0 0 0 -3.1902 0.6806 5.4681 H 0 0 0 0 0 0 -0.2111 3.4054 6.9490 H 0 0 0 0 0 0 1.3821 2.6414 5.2214 H 0 0 0 0 0 0 -3.0995 4.7991 8.3157 H 0 0 0 0 0 0 -3.4363 4.3447 5.4510 H 0 0 0 0 0 0 -5.1378 6.1433 5.6970 H 0 0 0 0 0 0 -5.4112 4.8730 6.8780 H 0 0 0 0 0 0 -4.6682 6.3934 7.3745 H 0 0 0 0 0 0 -1.3631 5.7057 5.5631 H 0 0 0 0 0 0 -2.6893 6.6553 4.9086 H 0 0 0 0 0 0 -2.1736 6.8992 6.5746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01062952 > -8.96983 > 0.000129007 > 1 > 22_R_19_23_40 > 22_R_19_23_40 > ZINC01062952-1078 $$$$ ZINC01062965 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.0883 -5.7122 -6.2708 C 0 0 0 0 0 0 -2.5286 -5.5504 -4.9881 C 0 0 0 0 0 0 -3.1258 -4.6713 -4.0633 C 0 0 0 0 0 0 -4.2835 -3.9467 -4.4218 C 0 0 0 0 0 0 -4.8469 -4.1161 -5.7076 C 0 0 0 0 0 0 -4.2483 -4.9980 -6.6316 C 0 0 0 0 0 0 -6.0615 -3.3605 -6.0463 C 0 0 0 0 0 0 -6.6090 -2.5668 -5.1839 N 0 0 0 0 0 0 -6.0619 -2.3811 -3.9194 N 0 0 0 0 0 0 -4.9274 -2.9814 -3.4651 C 0 0 0 0 0 0 -4.4152 -2.7190 -2.3728 O 0 0 0 0 0 0 -6.8477 -1.5212 -3.0226 C 0 0 0 0 0 0 -6.3037 -0.0904 -3.0182 C 0 0 0 0 0 0 -6.8693 0.8123 -3.6311 O 0 0 0 0 0 0 -5.1758 0.1013 -2.3277 N 0 0 0 0 0 0 -4.4142 1.2661 -2.5261 N 0 0 0 0 0 0 -3.1056 1.3250 -2.8591 C 0 0 0 0 0 0 -2.3567 2.7839 -3.1118 S 0 0 0 0 0 0 -2.5423 0.0912 -2.9535 N 0 0 0 0 0 0 -1.1554 -0.1810 -3.3269 C 0 0 1 0 0 0 -0.8386 0.5062 -4.1137 H 0 0 0 0 0 0 -0.1926 -0.1355 -2.1189 C 0 0 0 0 0 0 0.4229 -1.5467 -2.1163 C 0 0 2 0 0 0 0.8926 -1.8170 -1.1697 H 0 0 0 0 0 0 1.3498 -1.7052 -3.3370 C 0 0 0 0 0 0 0.3562 -1.7849 -4.5132 C 0 0 0 0 0 0 -1.0057 -1.6381 -3.8125 C 0 0 1 0 0 0 -1.8381 -1.9938 -4.4212 H 0 0 0 0 0 0 -0.7689 -2.4054 -2.5148 C 0 0 0 0 0 0 -2.6280 -6.3872 -6.9783 H 0 0 0 0 0 0 -1.6398 -6.1007 -4.7127 H 0 0 0 0 0 0 -2.6934 -4.5508 -3.0800 H 0 0 0 0 0 0 -4.6729 -5.1308 -7.6166 H 0 0 0 0 0 0 -6.5066 -3.4755 -7.0352 H 0 0 0 0 0 0 -6.8625 -1.9162 -2.0051 H 0 0 0 0 0 0 -7.8899 -1.4942 -3.3448 H 0 0 0 0 0 0 -4.6768 -0.6240 -1.8278 H 0 0 0 0 0 0 -5.0028 2.0902 -2.5575 H 0 0 0 0 0 0 -3.1250 -0.7161 -2.8018 H 0 0 0 0 0 0 -0.7251 0.0539 -1.1856 H 0 0 0 0 0 0 0.5608 0.6459 -2.2276 H 0 0 0 0 0 0 2.0474 -0.8722 -3.4364 H 0 0 0 0 0 0 1.9355 -2.6228 -3.2661 H 0 0 0 0 0 0 0.4315 -2.7499 -5.0162 H 0 0 0 0 0 0 0.5270 -1.0065 -5.2582 H 0 0 0 0 0 0 -0.5108 -3.4541 -2.6719 H 0 0 0 0 0 0 -1.6019 -2.3445 -1.8121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01062965 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > 28.3118 > 0.000128342 > 1 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > 20_S_19_27_22_21 > 23_R_22_29_25_24 > 27_S_20_29_26_28 > ZINC01062965-1079 $$$$ ZINC01063009 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -6.5274 2.4031 12.3987 C 0 0 0 0 0 0 -6.1937 2.3481 10.9216 C 0 0 0 0 0 0 -7.1975 2.5757 9.9593 C 0 0 0 0 0 0 -6.8891 2.5276 8.5856 C 0 0 0 0 0 0 -5.5668 2.2513 8.1573 C 0 0 0 0 0 0 -4.5672 2.0268 9.1283 C 0 0 0 0 0 0 -4.8768 2.0752 10.5008 C 0 0 0 0 0 0 -2.7805 1.6556 8.5805 Br 0 0 0 0 0 0 -5.1807 2.1854 6.8367 O 0 0 0 0 0 0 -6.1560 2.4144 5.8224 C 0 0 0 0 0 0 -5.4907 2.2925 4.4490 C 0 0 0 0 0 0 -6.1440 2.5407 3.4380 O 0 0 0 0 0 0 -4.1984 1.9218 4.4595 N 0 0 0 0 0 0 -3.2897 1.7225 3.3868 C 0 0 0 0 0 0 -3.6876 1.5869 2.0329 C 0 0 0 0 0 0 -2.7224 1.3796 1.0274 C 0 0 0 0 0 0 -1.3606 1.2986 1.3707 C 0 0 0 0 0 0 -0.9531 1.4275 2.7112 C 0 0 0 0 0 0 -1.9188 1.6327 3.7168 C 0 0 0 0 0 0 -0.1374 1.0741 0.0813 S 0 0 0 0 0 0 -0.3367 -0.2402 -0.5429 O 0 0 0 0 0 0 1.1777 1.4738 0.6027 O 0 0 0 0 0 0 -0.5943 2.2454 -1.0889 N 0 0 1 0 0 0 -0.3951 3.6672 -0.7972 C 0 0 0 0 0 0 0.8984 4.1638 -1.4576 C 0 0 0 0 0 0 -1.6264 4.4574 -1.2587 C 0 0 0 0 0 0 -7.5502 2.0711 12.5799 H 0 0 0 0 0 0 -5.8602 1.7611 12.9749 H 0 0 0 0 0 0 -6.4269 3.4233 12.7702 H 0 0 0 0 0 0 -8.2107 2.7891 10.2703 H 0 0 0 0 0 0 -7.6866 2.7068 7.8809 H 0 0 0 0 0 0 -4.0947 1.9015 11.2252 H 0 0 0 0 0 0 -6.5848 3.4132 5.9164 H 0 0 0 0 0 0 -6.9613 1.6812 5.8863 H 0 0 0 0 0 0 -3.8296 1.8149 5.3954 H 0 0 0 0 0 0 -4.7255 1.6318 1.7392 H 0 0 0 0 0 0 -3.0158 1.2806 -0.0075 H 0 0 0 0 0 0 0.0970 1.3683 2.9587 H 0 0 0 0 0 0 -1.5940 1.7271 4.7434 H 0 0 0 0 0 0 -0.2183 1.9673 -1.9934 H 0 0 0 0 0 0 -0.2995 3.7921 0.2834 H 0 0 0 0 0 0 1.0772 5.2139 -1.2240 H 0 0 0 0 0 0 1.7640 3.6025 -1.1022 H 0 0 0 0 0 0 0.8609 4.0693 -2.5433 H 0 0 0 0 0 0 -2.5300 4.1040 -0.7603 H 0 0 0 0 0 0 -1.5210 5.5179 -1.0277 H 0 0 0 0 0 0 -1.7828 4.3663 -2.3342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01063009 > -0.345658 > 8.72527e-05 > 1 > 23_R_20_24_40 > 23_R_20_24_40 > ZINC01063009-1080 $$$$ ZINC01063066 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8932 -2.7196 -8.9145 C 0 0 0 0 0 0 3.1634 -2.4325 -7.6098 C 0 0 0 0 0 0 2.1563 -3.0770 -7.3319 O 0 0 0 0 0 0 3.6946 -1.4625 -6.8441 N 0 0 0 0 0 0 3.2657 -0.9544 -5.5852 C 0 0 0 0 0 0 3.9596 0.1637 -5.0759 C 0 0 0 0 0 0 3.6041 0.7261 -3.8355 C 0 0 0 0 0 0 2.5511 0.1926 -3.0654 C 0 0 0 0 0 0 1.8605 -0.9374 -3.5863 C 0 0 0 0 0 0 2.2071 -1.5080 -4.8249 C 0 0 0 0 0 0 0.5999 -1.4246 -2.4581 S 0 0 0 0 0 0 1.0926 -0.0973 -1.4006 C 0 0 0 0 0 0 2.1095 0.6577 -1.8326 N 0 0 0 0 0 0 0.2488 0.1610 0.1228 S 0 0 0 0 0 0 1.1939 1.5949 0.7501 C 0 0 0 0 0 0 0.7379 2.1224 2.1112 C 0 0 0 0 0 0 1.3781 3.0278 2.6397 O 0 0 0 0 0 0 -0.3499 1.5401 2.6456 N 0 0 0 0 0 0 -1.0181 1.7896 3.8751 C 0 0 0 0 0 0 -1.9804 0.8442 4.2863 C 0 0 0 0 0 0 -2.6971 1.0205 5.4857 C 0 0 0 0 0 0 -2.4664 2.1572 6.2981 C 0 0 0 0 0 0 -1.5113 3.1034 5.8806 C 0 0 0 0 0 0 -0.7931 2.9296 4.6822 C 0 0 0 0 0 0 -3.1199 2.4106 7.4839 O 0 0 0 0 0 0 -4.0822 1.4684 7.9336 C 0 0 0 0 0 0 4.9202 -3.0282 -8.7202 H 0 0 0 0 0 0 3.3952 -3.5234 -9.4579 H 0 0 0 0 0 0 3.9023 -1.8354 -9.5516 H 0 0 0 0 0 0 4.5120 -1.0218 -7.2352 H 0 0 0 0 0 0 4.7732 0.6057 -5.6333 H 0 0 0 0 0 0 4.1395 1.5824 -3.4556 H 0 0 0 0 0 0 1.6452 -2.3666 -5.1611 H 0 0 0 0 0 0 2.2471 1.3228 0.8275 H 0 0 0 0 0 0 1.1266 2.4118 0.0310 H 0 0 0 0 0 0 -0.7121 0.7832 2.0831 H 0 0 0 0 0 0 -2.1765 -0.0320 3.6859 H 0 0 0 0 0 0 -3.4198 0.2681 5.7599 H 0 0 0 0 0 0 -1.3279 3.9773 6.4881 H 0 0 0 0 0 0 -0.0801 3.6907 4.4050 H 0 0 0 0 0 0 -4.5021 1.8076 8.8804 H 0 0 0 0 0 0 -4.9053 1.3701 7.2246 H 0 0 0 0 0 0 -3.6321 0.4896 8.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01063066 > -27.2891 > 6.77859e-05 > 1 > ZINC01063066-1081 $$$$ ZINC01063431 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.8268 1.9971 -1.4115 C 0 0 0 0 0 0 -0.4342 1.4224 -0.7494 C 0 0 0 0 0 0 -0.1380 0.2089 0.0305 N 0 0 2 0 0 0 0.4823 0.3865 1.3554 C 0 0 0 0 0 0 -0.5191 0.4087 2.5094 C 0 0 0 0 0 0 -0.5276 1.3658 3.2789 O 0 0 0 0 0 0 -1.3369 -0.6534 2.5860 N 0 0 0 0 0 0 -2.3868 -0.9460 3.4977 C 0 0 0 0 0 0 -3.1977 -2.0579 3.1953 C 0 0 0 0 0 0 -4.2577 -2.4268 4.0449 C 0 0 0 0 0 0 -4.5265 -1.6889 5.2241 C 0 0 0 0 0 0 -3.7079 -0.5785 5.5291 C 0 0 0 0 0 0 -2.6484 -0.2100 4.6775 C 0 0 0 0 0 0 -3.9942 0.3461 6.9606 Cl 0 0 0 0 0 0 -5.5463 -1.9930 6.1022 O 0 0 0 0 0 0 -6.3894 -3.0956 5.8047 C 0 0 0 0 0 0 -0.3215 -1.3708 -0.6409 S 0 0 0 0 0 0 -0.4279 -2.2956 0.4981 O 0 0 0 0 0 0 -1.3886 -1.3008 -1.6480 O 0 0 0 0 0 0 1.2426 -1.6476 -1.4678 C 0 0 0 0 0 0 1.3480 -1.4328 -2.8558 C 0 0 0 0 0 0 2.5828 -1.6398 -3.5023 C 0 0 0 0 0 0 3.7053 -2.0649 -2.7601 C 0 0 0 0 0 0 4.9434 -2.2720 -3.4022 C 0 0 0 0 0 0 6.0616 -2.6994 -2.6600 C 0 0 0 0 0 0 5.9465 -2.9224 -1.2742 C 0 0 0 0 0 0 4.7129 -2.7179 -0.6261 C 0 0 0 0 0 0 3.5902 -2.2884 -1.3636 C 0 0 0 0 0 0 2.3536 -2.0809 -0.7195 C 0 0 0 0 0 0 1.5808 2.2800 -0.6774 H 0 0 0 0 0 0 1.2799 1.2857 -2.1003 H 0 0 0 0 0 0 0.5815 2.8917 -1.9845 H 0 0 0 0 0 0 -1.1840 1.1972 -1.5092 H 0 0 0 0 0 0 -0.8869 2.1690 -0.0946 H 0 0 0 0 0 0 1.1968 -0.4158 1.5378 H 0 0 0 0 0 0 1.0582 1.3117 1.3792 H 0 0 0 0 0 0 -1.1908 -1.3316 1.8424 H 0 0 0 0 0 0 -3.0142 -2.6383 2.3015 H 0 0 0 0 0 0 -4.8508 -3.2838 3.7670 H 0 0 0 0 0 0 -2.0504 0.6419 4.9604 H 0 0 0 0 0 0 -7.1417 -3.1931 6.5874 H 0 0 0 0 0 0 -6.9146 -2.9530 4.8594 H 0 0 0 0 0 0 -5.8272 -4.0298 5.7707 H 0 0 0 0 0 0 0.4823 -1.1075 -3.4147 H 0 0 0 0 0 0 2.6629 -1.4724 -4.5668 H 0 0 0 0 0 0 5.0425 -2.1060 -4.4653 H 0 0 0 0 0 0 7.0090 -2.8580 -3.1551 H 0 0 0 0 0 0 6.8056 -3.2520 -0.7076 H 0 0 0 0 0 0 4.6357 -2.8936 0.4373 H 0 0 0 0 0 0 2.2451 -2.2539 0.3407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 M END > ZINC01063431 > -15.2411 > 0.000105139 > 1 > 3_R_17_4_2 > 3_R_17_4_2 > ZINC01063431-1082 $$$$ ZINC01064167 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5609 0.8134 -3.3048 C 0 0 0 0 0 0 -0.2116 0.4761 -2.2611 C 0 0 0 0 0 0 -0.5005 1.3853 -1.0839 C 0 0 0 0 0 0 -1.9093 1.7484 -1.0121 N 0 0 0 0 0 0 -2.9275 1.1318 -0.3692 C 0 0 0 0 0 0 -4.1091 1.7212 -0.5853 N 0 0 0 0 0 0 -3.8548 2.7937 -1.4048 N 0 0 0 0 0 0 -2.5416 2.7642 -1.6329 C 0 0 0 0 0 0 -1.6833 3.9121 -2.6590 S 0 0 0 0 0 0 -3.1067 4.6507 -3.5338 C 0 0 0 0 0 0 -2.7245 5.5301 -4.7247 C 0 0 0 0 0 0 -3.5652 6.2842 -5.2062 O 0 0 0 0 0 0 -1.4682 5.3970 -5.1796 N 0 0 0 0 0 0 -0.7945 6.0247 -6.2617 C 0 0 0 0 0 0 -1.3525 7.0515 -7.0625 C 0 0 0 0 0 0 -0.6045 7.6173 -8.1137 C 0 0 0 0 0 0 0.7035 7.1676 -8.3747 C 0 0 0 0 0 0 1.2645 6.1495 -7.5810 C 0 0 0 0 0 0 0.5203 5.5813 -6.5296 C 0 0 0 0 0 0 1.3050 4.2026 -5.4700 Br 0 0 0 0 0 0 -2.8109 -0.0787 0.4413 C 0 0 0 0 0 0 -1.9740 -0.0799 1.5790 C 0 0 0 0 0 0 -1.8253 -1.2454 2.3557 C 0 0 0 0 0 0 -2.5178 -2.4180 2.0003 C 0 0 0 0 0 0 -3.3672 -2.4204 0.8776 C 0 0 0 0 0 0 -3.5263 -1.2548 0.1032 C 0 0 0 0 0 0 -4.3804 -1.2929 -0.9630 O 0 0 0 0 0 0 1.0347 1.7831 -3.3680 H 0 0 0 0 0 0 0.7310 0.1221 -4.1177 H 0 0 0 0 0 0 -0.6708 -0.5033 -2.2373 H 0 0 0 0 0 0 -0.1956 0.8842 -0.1673 H 0 0 0 0 0 0 0.0997 2.2937 -1.1473 H 0 0 0 0 0 0 -3.7544 3.8566 -3.9068 H 0 0 0 0 0 0 -3.6958 5.2396 -2.8298 H 0 0 0 0 0 0 -0.9118 4.7294 -4.6611 H 0 0 0 0 0 0 -2.3500 7.4266 -6.8923 H 0 0 0 0 0 0 -1.0388 8.3999 -8.7196 H 0 0 0 0 0 0 1.2753 7.6032 -9.1815 H 0 0 0 0 0 0 2.2679 5.8013 -7.7765 H 0 0 0 0 0 0 -1.4445 0.8188 1.8596 H 0 0 0 0 0 0 -1.1818 -1.2403 3.2242 H 0 0 0 0 0 0 -2.4067 -3.3147 2.5928 H 0 0 0 0 0 0 -3.9083 -3.3177 0.6136 H 0 0 0 0 0 0 -4.6809 -0.4288 -1.2211 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC01064167 > 5.00832 > 0.000106436 > 1 > ZINC01064167-1083 $$$$ ZINC01064513 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2758 0.5526 2.5867 C 0 0 0 0 0 0 3.2814 1.5900 2.0481 C 0 0 0 0 0 0 2.0182 0.9471 1.4441 C 0 0 0 0 0 0 0.9910 1.9710 0.9475 C 0 0 0 0 0 0 1.3441 3.1193 0.6898 O 0 0 0 0 0 0 -0.2712 1.5204 0.8402 N 0 0 0 0 0 0 -1.4380 2.2084 0.4077 C 0 0 0 0 0 0 -2.6856 1.6648 0.7770 C 0 0 0 0 0 0 -3.8845 2.2800 0.3694 C 0 0 0 0 0 0 -3.8606 3.4413 -0.4307 C 0 0 0 0 0 0 -2.6099 3.9869 -0.8053 C 0 0 0 0 0 0 -1.4110 3.3727 -0.3954 C 0 0 0 0 0 0 -5.1133 4.0098 -0.7892 N 0 0 0 0 0 0 -5.4039 4.9205 -1.7345 C 0 0 0 0 0 0 -4.5931 5.4323 -2.5030 O 0 0 0 0 0 0 -6.8629 5.2609 -1.8160 C 0 0 0 0 0 0 -7.7995 4.2208 -1.9971 C 0 0 0 0 0 0 -9.1763 4.4999 -2.0785 C 0 0 0 0 0 0 -10.0924 3.4434 -2.2637 C 0 0 0 0 0 0 -11.4723 3.7089 -2.3381 C 0 0 0 0 0 0 -11.9392 5.0312 -2.2270 C 0 0 0 0 0 0 -11.0276 6.0890 -2.0441 C 0 0 0 0 0 0 -9.6375 5.8363 -1.9708 C 0 0 0 0 0 0 -8.7021 6.8854 -1.7910 C 0 0 0 0 0 0 -7.3158 6.6022 -1.7334 C 0 0 0 0 0 0 -6.4236 7.6263 -1.5322 O 0 0 0 0 0 0 -6.0486 8.3050 -2.7235 C 0 0 0 0 0 0 -9.2936 8.6923 -1.5920 Br 0 0 0 0 0 0 3.8301 -0.0518 3.3773 H 0 0 0 0 0 0 4.6123 -0.1199 1.7971 H 0 0 0 0 0 0 5.1577 1.0415 3.0020 H 0 0 0 0 0 0 3.7775 2.2031 1.2936 H 0 0 0 0 0 0 2.9981 2.2715 2.8520 H 0 0 0 0 0 0 1.5485 0.3055 2.1903 H 0 0 0 0 0 0 2.2945 0.3095 0.6039 H 0 0 0 0 0 0 -0.4146 0.5754 1.1552 H 0 0 0 0 0 0 -2.7362 0.7740 1.3856 H 0 0 0 0 0 0 -4.8241 1.8442 0.6756 H 0 0 0 0 0 0 -2.5368 4.8829 -1.4031 H 0 0 0 0 0 0 -0.4798 3.8153 -0.7164 H 0 0 0 0 0 0 -5.9121 3.6808 -0.2730 H 0 0 0 0 0 0 -7.4557 3.2001 -2.0903 H 0 0 0 0 0 0 -9.7443 2.4242 -2.3502 H 0 0 0 0 0 0 -12.1730 2.8986 -2.4806 H 0 0 0 0 0 0 -12.9985 5.2371 -2.2837 H 0 0 0 0 0 0 -11.4154 7.0936 -1.9649 H 0 0 0 0 0 0 -5.7174 7.6132 -3.4990 H 0 0 0 0 0 0 -6.8704 8.8978 -3.1245 H 0 0 0 0 0 0 -5.2230 8.9833 -2.5093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01064513 > 26.854 > 9.76843e-05 > 1 > ZINC01064513-1084 $$$$ ZINC01065591 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.1191 -3.4668 -0.0319 C 0 0 0 0 0 0 -7.9009 -2.4448 0.5401 C 0 0 0 0 0 0 -7.3241 -1.1884 0.8066 C 0 0 0 0 0 0 -5.9704 -0.9557 0.5005 C 0 0 0 0 0 0 -5.1801 -1.9716 -0.0752 C 0 0 0 0 0 0 -5.7634 -3.2355 -0.3389 C 0 0 0 0 0 0 -3.8268 -1.6333 -0.3403 N 0 0 0 0 0 0 -2.8510 -2.3322 -0.9417 C 0 0 0 0 0 0 -2.9774 -3.4666 -1.3965 O 0 0 0 0 0 0 -1.4945 -1.6314 -1.0568 C 0 0 0 0 0 0 -1.5850 -0.3168 -0.5110 O 0 0 0 0 0 0 -0.4601 0.4790 -0.5105 C 0 0 0 0 0 0 0.7901 0.0794 -1.0501 C 0 0 0 0 0 0 1.8918 0.9577 -1.0177 C 0 0 0 0 0 0 1.7485 2.2344 -0.4445 C 0 0 0 0 0 0 0.5197 2.6412 0.1021 C 0 0 0 0 0 0 -0.5802 1.7662 0.0638 C 0 0 0 0 0 0 -2.0907 2.2833 0.7207 Cl 0 0 0 0 0 0 3.1341 3.3627 -0.4240 S 0 0 0 0 0 0 2.9210 4.3639 0.6302 O 0 0 0 0 0 0 4.3696 2.5710 -0.4898 O 0 0 0 0 0 0 2.9864 4.1622 -1.9362 N 0 0 2 0 0 0 1.8775 5.0819 -2.1951 C 0 0 0 0 0 0 0.8567 4.4385 -3.1541 C 0 0 0 0 0 0 -0.2845 5.4146 -3.4804 C 0 0 0 0 0 0 0.2569 6.7350 -4.0531 C 0 0 0 0 0 0 1.2819 7.3751 -3.1022 C 0 0 0 0 0 0 2.4234 6.4007 -2.7697 C 0 0 0 0 0 0 -5.4197 0.2550 0.7597 F 0 0 0 0 0 0 -7.5578 -4.4332 -0.2361 H 0 0 0 0 0 0 -8.9402 -2.6243 0.7751 H 0 0 0 0 0 0 -7.9158 -0.3994 1.2464 H 0 0 0 0 0 0 -5.1959 -4.0444 -0.7724 H 0 0 0 0 0 0 -3.5523 -0.7046 -0.0441 H 0 0 0 0 0 0 -1.2131 -1.5935 -2.1102 H 0 0 0 0 0 0 -0.7522 -2.2229 -0.5189 H 0 0 0 0 0 0 0.9322 -0.8939 -1.4950 H 0 0 0 0 0 0 2.8473 0.6593 -1.4257 H 0 0 0 0 0 0 0.4251 3.6234 0.5416 H 0 0 0 0 0 0 3.2625 3.5691 -2.7153 H 0 0 0 0 0 0 1.3820 5.3086 -1.2488 H 0 0 0 0 0 0 1.3495 4.1426 -4.0814 H 0 0 0 0 0 0 0.4401 3.5290 -2.7210 H 0 0 0 0 0 0 -0.8621 5.6170 -2.5772 H 0 0 0 0 0 0 -0.9748 4.9570 -4.1901 H 0 0 0 0 0 0 -0.5660 7.4280 -4.2334 H 0 0 0 0 0 0 0.7217 6.5518 -5.0230 H 0 0 0 0 0 0 0.7854 7.6816 -2.1803 H 0 0 0 0 0 0 1.6881 8.2838 -3.5480 H 0 0 0 0 0 0 3.1054 6.8640 -2.0548 H 0 0 0 0 0 0 3.0075 6.2052 -3.6702 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01065591 > -14.9639 > 7.83931e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC01065591-1085 $$$$ ZINC01065819 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.6345 -0.6956 4.2577 C 0 0 0 0 0 0 1.4268 -1.5201 3.8612 C 0 0 0 0 0 0 0.4582 -1.8794 4.8181 C 0 0 0 0 0 0 -0.6570 -2.6480 4.4351 C 0 0 0 0 0 0 -0.8216 -3.0525 3.0931 C 0 0 0 0 0 0 0.1429 -2.6815 2.1251 C 0 0 0 0 0 0 1.2725 -1.9342 2.5245 C 0 0 0 0 0 0 -0.0254 -3.0443 0.8402 N 0 0 0 0 0 0 0.4618 -2.2188 -0.5930 S 0 0 0 0 0 0 -0.4192 -2.7467 -1.6448 O 0 0 0 0 0 0 1.9197 -2.3906 -0.6740 O 0 0 0 0 0 0 0.0612 -0.4884 -0.2505 C 0 0 0 0 0 0 1.1312 0.3716 0.0697 C 0 0 0 0 0 0 0.9012 1.7249 0.3927 C 0 0 0 0 0 0 -0.4242 2.2158 0.3918 C 0 0 0 0 0 0 -1.4972 1.3646 0.0636 C 0 0 0 0 0 0 -1.2696 0.0077 -0.2541 C 0 0 0 0 0 0 -2.4638 -0.8737 -0.5776 C 0 0 0 0 0 0 2.0562 2.5972 0.7861 C 0 0 0 0 0 0 3.0063 2.1230 1.4043 O 0 0 0 0 0 0 1.9702 3.8642 0.3545 N 0 0 0 0 0 0 2.8477 4.9629 0.5503 C 0 0 0 0 0 0 4.0899 4.8988 1.2294 C 0 0 0 0 0 0 4.8810 6.0573 1.3617 C 0 0 0 0 0 0 4.4428 7.2803 0.8211 C 0 0 0 0 0 0 3.2111 7.3485 0.1455 C 0 0 0 0 0 0 2.4194 6.1933 0.0120 C 0 0 0 0 0 0 1.2309 6.2582 -0.6370 F 0 0 0 0 0 0 5.2058 8.3900 0.9514 F 0 0 0 0 0 0 -2.0402 -3.8747 2.7096 C 0 0 0 0 0 0 3.5138 -1.3340 4.3466 H 0 0 0 0 0 0 2.8404 0.0677 3.5056 H 0 0 0 0 0 0 2.4762 -0.1927 5.2119 H 0 0 0 0 0 0 0.5685 -1.5734 5.8487 H 0 0 0 0 0 0 -1.3883 -2.9220 5.1813 H 0 0 0 0 0 0 2.0371 -1.6731 1.8080 H 0 0 0 0 0 0 -0.7309 -3.7378 0.6666 H 0 0 0 0 0 0 2.1395 -0.0185 0.0840 H 0 0 0 0 0 0 -0.6345 3.2408 0.6632 H 0 0 0 0 0 0 -2.5037 1.7585 0.0732 H 0 0 0 0 0 0 -2.4738 -1.1253 -1.6386 H 0 0 0 0 0 0 -2.4345 -1.7984 -0.0025 H 0 0 0 0 0 0 -3.4039 -0.3732 -0.3450 H 0 0 0 0 0 0 1.1454 4.0788 -0.1857 H 0 0 0 0 0 0 4.4630 3.9802 1.6555 H 0 0 0 0 0 0 5.8285 6.0097 1.8786 H 0 0 0 0 0 0 2.8747 8.2864 -0.2695 H 0 0 0 0 0 0 -1.7350 -4.8354 2.2940 H 0 0 0 0 0 0 -2.6751 -4.0718 3.5736 H 0 0 0 0 0 0 -2.6393 -3.3462 1.9681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01065819 > -17.2753 > 6.19478e-05 > 1 > ZINC01065819-1086 $$$$ ZINC01066016 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1795 1.9165 -3.6995 C 0 0 0 0 0 0 -1.9450 1.0382 -3.6760 C 0 0 0 0 0 0 -1.2925 0.6865 -4.8736 C 0 0 0 0 0 0 -0.1479 -0.1320 -4.8369 C 0 0 0 0 0 0 0.3612 -0.5965 -3.6057 C 0 0 0 0 0 0 -0.2863 -0.2373 -2.3994 C 0 0 0 0 0 0 -1.4477 0.5650 -2.4469 C 0 0 0 0 0 0 0.2142 -0.6506 -1.2214 N 0 0 0 0 0 0 0.2348 0.1941 0.2803 S 0 0 0 0 0 0 1.3517 -0.3890 1.0364 O 0 0 0 0 0 0 -1.1409 0.1194 0.7948 O 0 0 0 0 0 0 0.6177 1.8912 -0.1889 C 0 0 0 0 0 0 -0.4049 2.8542 -0.0626 C 0 0 0 0 0 0 -0.1851 4.1947 -0.4453 C 0 0 0 0 0 0 1.0771 4.5640 -0.9642 C 0 0 0 0 0 0 2.0998 3.6031 -1.0927 C 0 0 0 0 0 0 1.8789 2.2628 -0.7153 C 0 0 0 0 0 0 3.1620 1.1292 -0.9568 Cl 0 0 0 0 0 0 -1.3103 5.1831 -0.3562 C 0 0 0 0 0 0 -2.4641 4.8220 -0.5738 O 0 0 0 0 0 0 -0.9447 6.4137 0.0410 N 0 0 0 0 0 0 -1.7408 7.5792 0.2086 C 0 0 0 0 0 0 -1.1913 8.6343 0.9697 C 0 0 0 0 0 0 -1.9148 9.8271 1.1641 C 0 0 0 0 0 0 -3.1910 9.9792 0.5932 C 0 0 0 0 0 0 -3.7430 8.9390 -0.1753 C 0 0 0 0 0 0 -3.0227 7.7445 -0.3721 C 0 0 0 0 0 0 -3.8835 11.1264 0.7795 F 0 0 0 0 0 0 1.6064 -1.4672 -3.5959 C 0 0 0 0 0 0 -4.0747 1.3113 -3.5551 H 0 0 0 0 0 0 -3.1364 2.6597 -2.9017 H 0 0 0 0 0 0 -3.2722 2.4462 -4.6478 H 0 0 0 0 0 0 -1.6686 1.0370 -5.8242 H 0 0 0 0 0 0 0.3394 -0.3978 -5.7636 H 0 0 0 0 0 0 -1.9708 0.8247 -1.5379 H 0 0 0 0 0 0 0.9544 -1.3292 -1.2787 H 0 0 0 0 0 0 -1.3728 2.5547 0.3157 H 0 0 0 0 0 0 1.2633 5.5757 -1.2967 H 0 0 0 0 0 0 3.0571 3.8873 -1.5056 H 0 0 0 0 0 0 0.0249 6.4992 0.2971 H 0 0 0 0 0 0 -0.2137 8.5397 1.4192 H 0 0 0 0 0 0 -1.4952 10.6302 1.7516 H 0 0 0 0 0 0 -4.7214 9.0606 -0.6159 H 0 0 0 0 0 0 -3.4754 6.9734 -0.9775 H 0 0 0 0 0 0 1.3884 -2.4373 -3.1483 H 0 0 0 0 0 0 1.9787 -1.6414 -4.6056 H 0 0 0 0 0 0 2.4025 -0.9895 -3.0242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01066016 > -6.65117 > 5.5494e-05 > 1 > ZINC01066016-1087 $$$$ ZINC01066292 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0464 -1.7509 3.7508 C 0 0 0 0 0 0 5.2318 -1.5557 3.0170 C 0 0 0 0 0 0 5.1693 -1.2239 1.6500 C 0 0 0 0 0 0 3.9193 -1.0784 1.0079 C 0 0 0 0 0 0 2.7351 -1.2854 1.7463 C 0 0 0 0 0 0 2.7980 -1.6179 3.1136 C 0 0 0 0 0 0 3.8276 -0.7474 -0.2918 N 0 0 0 0 0 0 4.9045 0.2059 -1.2427 S 0 0 0 0 0 0 6.1133 -0.6144 -1.4122 O 0 0 0 0 0 0 4.1150 0.6300 -2.4073 O 0 0 0 0 0 0 5.2727 1.6269 -0.1996 C 0 0 0 0 0 0 6.6011 1.7953 0.2424 C 0 0 0 0 0 0 6.9531 2.8866 1.0654 C 0 0 0 0 0 0 5.9515 3.8030 1.4597 C 0 0 0 0 0 0 4.6224 3.6331 1.0234 C 0 0 0 0 0 0 4.2718 2.5476 0.1952 C 0 0 0 0 0 0 2.6150 2.3814 -0.2716 Cl 0 0 0 0 0 0 8.3667 3.0231 1.5483 C 0 0 0 0 0 0 9.0557 2.0327 1.7749 O 0 0 0 0 0 0 8.8245 4.2756 1.6511 N 0 0 0 0 0 0 10.1791 4.6087 2.0702 C 0 0 0 0 0 0 10.3921 6.1310 2.0730 C 0 0 0 0 0 0 11.8104 6.5248 2.4498 C 0 0 0 0 0 0 12.6784 7.0115 1.5413 C 0 0 0 0 0 0 14.0918 7.4611 1.8667 C 0 0 0 0 0 0 14.3119 7.6513 3.3765 C 0 0 0 0 0 0 13.6964 6.4946 4.1729 C 0 0 0 0 0 0 12.1818 6.3821 3.9221 C 0 0 0 0 0 0 4.0955 -2.0083 4.7994 H 0 0 0 0 0 0 6.1925 -1.6659 3.4991 H 0 0 0 0 0 0 6.0927 -1.0954 1.1040 H 0 0 0 0 0 0 1.7683 -1.1838 1.2749 H 0 0 0 0 0 0 1.8871 -1.7719 3.6736 H 0 0 0 0 0 0 2.9085 -0.7924 -0.7003 H 0 0 0 0 0 0 7.3551 1.0777 -0.0512 H 0 0 0 0 0 0 6.1880 4.6288 2.1157 H 0 0 0 0 0 0 3.8594 4.3314 1.3360 H 0 0 0 0 0 0 8.2044 5.0252 1.3922 H 0 0 0 0 0 0 10.3557 4.1886 3.0616 H 0 0 0 0 0 0 10.8921 4.1314 1.3948 H 0 0 0 0 0 0 10.1653 6.5306 1.0834 H 0 0 0 0 0 0 9.7029 6.6144 2.7667 H 0 0 0 0 0 0 12.3854 7.0916 0.5042 H 0 0 0 0 0 0 14.7824 6.7130 1.4754 H 0 0 0 0 0 0 14.3038 8.3928 1.3412 H 0 0 0 0 0 0 15.3780 7.7372 3.5907 H 0 0 0 0 0 0 13.8572 8.5898 3.6972 H 0 0 0 0 0 0 14.1830 5.5622 3.8825 H 0 0 0 0 0 0 13.8892 6.6220 5.2388 H 0 0 0 0 0 0 11.6562 7.1601 4.4768 H 0 0 0 0 0 0 11.8276 5.4282 4.3121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01066292 > -4.89774 > 9.67558e-05 > 1 > ZINC01066292-1088 $$$$ ZINC01066944 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.4767 4.3682 2.4295 C 0 0 0 0 0 0 -4.0236 4.0572 1.0294 C 0 0 0 0 0 0 -3.1929 4.6336 -0.0205 N 0 0 0 0 0 0 -2.0399 4.1630 -0.5468 C 0 0 0 0 0 0 -1.5342 4.9650 -1.4888 N 0 0 0 0 0 0 -2.4008 6.0263 -1.5901 N 0 0 0 0 0 0 -3.3635 5.7866 -0.7000 C 0 0 0 0 0 0 -4.7317 6.8606 -0.4008 S 0 0 0 0 0 0 -4.4078 8.1179 -1.6875 C 0 0 0 0 0 0 -5.4303 9.2533 -1.7482 C 0 0 0 0 0 0 -5.4082 10.0203 -2.7074 O 0 0 0 0 0 0 -6.2941 9.3363 -0.7232 N 0 0 0 0 0 0 -7.3499 10.2483 -0.4609 C 0 0 0 0 0 0 -7.6720 11.3542 -1.2841 C 0 0 0 0 0 0 -8.7375 12.2059 -0.9402 C 0 0 0 0 0 0 -9.4859 11.9614 0.2245 C 0 0 0 0 0 0 -9.1693 10.8649 1.0481 C 0 0 0 0 0 0 -8.0980 9.9992 0.7128 C 0 0 0 0 0 0 -7.7272 8.9053 1.4710 O 0 0 0 0 0 0 -8.4571 8.6316 2.6578 C 0 0 0 0 0 0 -1.3839 2.9170 -0.1437 C 0 0 0 0 0 0 -1.8543 1.6343 -0.0149 C 0 0 0 0 0 0 -0.8215 0.8216 0.4253 N 0 0 0 0 0 0 -0.9146 -0.1709 0.5850 H 0 0 0 0 0 0 0.3376 1.5534 0.5891 C 0 0 0 0 0 0 0.0089 2.8942 0.2278 C 0 0 0 0 0 0 1.0470 3.8541 0.3122 C 0 0 0 0 0 0 2.3439 3.4973 0.7360 C 0 0 0 0 0 0 2.6354 2.1656 1.0872 C 0 0 0 0 0 0 1.6270 1.1872 1.0131 C 0 0 0 0 0 0 -2.4715 3.9655 2.5620 H 0 0 0 0 0 0 -3.4323 5.4436 2.6060 H 0 0 0 0 0 0 -4.1117 3.9321 3.2010 H 0 0 0 0 0 0 -5.0423 4.4323 0.9323 H 0 0 0 0 0 0 -4.0886 2.9809 0.8795 H 0 0 0 0 0 0 -3.4242 8.5586 -1.5221 H 0 0 0 0 0 0 -4.3794 7.6312 -2.6632 H 0 0 0 0 0 0 -6.1913 8.6137 -0.0231 H 0 0 0 0 0 0 -7.1185 11.5736 -2.1839 H 0 0 0 0 0 0 -8.9779 13.0477 -1.5735 H 0 0 0 0 0 0 -10.3038 12.6167 0.4871 H 0 0 0 0 0 0 -9.7659 10.7108 1.9336 H 0 0 0 0 0 0 -8.0427 7.7452 3.1381 H 0 0 0 0 0 0 -8.3853 9.4554 3.3693 H 0 0 0 0 0 0 -9.5071 8.4287 2.4425 H 0 0 0 0 0 0 -2.8412 1.2397 -0.2111 H 0 0 0 0 0 0 0.8381 4.8775 0.0347 H 0 0 0 0 0 0 3.1188 4.2499 0.7860 H 0 0 0 0 0 0 3.6321 1.8969 1.4089 H 0 0 0 0 0 0 1.8475 0.1648 1.2789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01066944 > 4.5948 > 7.4101e-05 > 1 > ZINC01066944-1089 $$$$ ZINC01067374 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8423 2.2740 -0.1535 C 0 0 0 0 0 0 2.7106 1.2383 -0.1914 C 0 0 0 0 0 0 1.4115 1.7512 0.4585 C 0 0 0 0 0 0 0.2562 0.7466 0.3717 C 0 0 0 0 0 0 0.5018 -0.4574 0.3562 O 0 0 0 0 0 0 -0.9751 1.2856 0.3326 N 0 0 0 0 0 0 -2.2418 0.6544 0.2380 C 0 0 0 0 0 0 -2.4065 -0.6639 0.0677 N 0 0 0 0 0 0 -3.7596 -0.9680 0.0076 C 0 0 0 0 0 0 -4.3295 -2.2463 -0.1569 C 0 0 0 0 0 0 -5.7244 -2.4253 -0.2036 C 0 0 0 0 0 0 -6.5946 -1.3204 -0.0889 C 0 0 0 0 0 0 -6.0440 -0.0272 0.0829 C 0 0 0 0 0 0 -4.6475 0.1394 0.1276 C 0 0 0 0 0 0 -3.7167 1.6227 0.3251 S 0 0 0 0 0 0 -7.9913 -1.5873 -0.1346 N 0 0 0 0 0 0 -9.0284 -0.7361 -0.2252 C 0 0 0 0 0 0 -8.9313 0.4791 -0.3840 O 0 0 0 0 0 0 -10.3793 -1.3943 -0.2213 C 0 0 0 0 0 0 -10.6437 -2.5204 0.5925 C 0 0 0 0 0 0 -11.9232 -3.1122 0.5953 C 0 0 0 0 0 0 -12.9652 -2.5874 -0.2045 C 0 0 0 0 0 0 -12.7000 -1.4516 -1.0038 C 0 0 0 0 0 0 -11.4217 -0.8582 -1.0075 C 0 0 0 0 0 0 -14.3054 -3.2100 -0.1998 N 0 3 0 0 0 0 -15.1773 -2.7149 -0.9069 O 0 0 0 0 0 0 -14.4824 -4.1959 0.5090 O 0 5 0 0 0 0 4.0910 2.5505 0.8715 H 0 0 0 0 0 0 4.7461 1.8763 -0.6164 H 0 0 0 0 0 0 3.5681 3.1822 -0.6908 H 0 0 0 0 0 0 3.0405 0.3296 0.3155 H 0 0 0 0 0 0 2.5155 0.9521 -1.2262 H 0 0 0 0 0 0 1.1150 2.6859 -0.0187 H 0 0 0 0 0 0 1.5882 1.9734 1.5113 H 0 0 0 0 0 0 -1.0076 2.2899 0.3838 H 0 0 0 0 0 0 -3.6655 -3.0923 -0.2479 H 0 0 0 0 0 0 -6.1156 -3.4244 -0.3329 H 0 0 0 0 0 0 -6.6625 0.8522 0.1842 H 0 0 0 0 0 0 -8.2596 -2.5579 -0.1218 H 0 0 0 0 0 0 -9.8766 -2.9308 1.2338 H 0 0 0 0 0 0 -12.1090 -3.9720 1.2235 H 0 0 0 0 0 0 -13.4826 -1.0271 -1.6168 H 0 0 0 0 0 0 -11.2389 0.0159 -1.6183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01067374 > 9.36035 > 7.87227e-05 > 1 > ZINC01067374-1090 $$$$ ZINC01067405 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2000 -2.5590 8.5719 C 0 0 0 0 0 0 4.7175 -2.3403 7.1286 C 0 0 0 0 0 0 5.1386 -0.9838 6.5560 C 0 0 0 0 0 0 6.1630 -0.4408 6.9639 O 0 0 0 0 0 0 4.3199 -0.4651 5.6248 N 0 0 0 0 0 0 4.4297 0.7582 4.9071 C 0 0 0 0 0 0 5.6414 1.4718 4.7509 C 0 0 0 0 0 0 5.6677 2.6684 4.0114 C 0 0 0 0 0 0 4.4929 3.1579 3.4117 C 0 0 0 0 0 0 3.2799 2.4493 3.5366 C 0 0 0 0 0 0 3.2582 1.2518 4.2936 C 0 0 0 0 0 0 2.1319 3.0093 2.9106 N 0 0 0 0 0 0 0.9546 2.4324 2.6104 C 0 0 0 0 0 0 0.6834 1.2495 2.8028 O 0 0 0 0 0 0 -0.0269 3.3599 1.9517 C 0 0 0 0 0 0 -0.2525 4.6362 2.5137 C 0 0 0 0 0 0 -1.1833 5.5223 1.9399 C 0 0 0 0 0 0 -1.3875 6.7919 2.5199 C 0 0 0 0 0 0 -2.3173 7.6854 1.9566 C 0 0 0 0 0 0 -3.0465 7.3110 0.8133 C 0 0 0 0 0 0 -2.8479 6.0432 0.2330 C 0 0 0 0 0 0 -1.9157 5.1362 0.7893 C 0 0 0 0 0 0 -1.7021 3.8547 0.2254 C 0 0 0 0 0 0 -0.7569 2.9716 0.7980 C 0 0 0 0 0 0 -0.5715 1.7389 0.2229 O 0 0 0 0 0 0 0.4362 1.7161 -0.7757 C 0 0 0 0 0 0 -2.6748 3.2909 -1.3202 Br 0 0 0 0 0 0 4.8505 -3.5152 8.9604 H 0 0 0 0 0 0 6.2895 -2.5569 8.6284 H 0 0 0 0 0 0 4.8329 -1.7741 9.2342 H 0 0 0 0 0 0 3.6311 -2.4287 7.0976 H 0 0 0 0 0 0 5.1182 -3.1230 6.4841 H 0 0 0 0 0 0 3.4845 -0.9980 5.4428 H 0 0 0 0 0 0 6.5649 1.1182 5.1854 H 0 0 0 0 0 0 6.5967 3.2089 3.9033 H 0 0 0 0 0 0 4.5398 4.0780 2.8474 H 0 0 0 0 0 0 2.3393 0.7013 4.4254 H 0 0 0 0 0 0 2.2204 3.9621 2.5982 H 0 0 0 0 0 0 0.2780 4.9329 3.4077 H 0 0 0 0 0 0 -0.8356 7.0885 3.4002 H 0 0 0 0 0 0 -2.4733 8.6573 2.4026 H 0 0 0 0 0 0 -3.7625 7.9951 0.3807 H 0 0 0 0 0 0 -3.4244 5.7816 -0.6418 H 0 0 0 0 0 0 0.4965 0.7174 -1.2077 H 0 0 0 0 0 0 1.4138 1.9592 -0.3579 H 0 0 0 0 0 0 0.2181 2.4172 -1.5823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01067405 > 27.6881 > 8.2824e-05 > 1 > ZINC01067405-1091 $$$$ ZINC01067630 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -16.3456 3.8954 2.2043 C 0 0 0 0 0 0 -15.3995 4.5732 1.1983 C 0 0 0 0 0 0 -16.0443 5.8326 0.5946 C 0 0 0 0 0 0 -14.0602 4.9207 1.8671 C 0 0 0 0 0 0 -14.0683 5.7060 2.8119 O 0 0 0 0 0 0 -12.9802 4.3096 1.3312 N 0 0 0 0 0 0 -11.6516 4.3694 1.6364 C 0 0 0 0 0 0 -10.9015 5.2555 2.8485 S 0 0 0 0 0 0 -11.0016 3.5321 0.7780 N 0 0 0 0 0 0 -9.6039 3.3176 0.6157 C 0 0 0 0 0 0 -9.1429 1.9901 0.5298 C 0 0 0 0 0 0 -7.7795 1.7249 0.3103 C 0 0 0 0 0 0 -6.8606 2.7905 0.1602 C 0 0 0 0 0 0 -7.3111 4.1268 0.2363 C 0 0 0 0 0 0 -8.6894 4.3814 0.4421 C 0 0 0 0 0 0 -6.3612 5.1190 0.0908 O 0 0 0 0 0 0 -6.7463 6.4576 0.3725 C 0 0 0 0 0 0 -5.4691 2.6157 -0.0520 N 0 0 0 0 0 0 -4.7538 1.5169 -0.3263 C 0 0 0 0 0 0 -5.2108 0.3811 -0.4473 O 0 0 0 0 0 0 -3.3064 1.7562 -0.4954 C 0 0 0 0 0 0 -2.2856 0.8768 -0.7767 C 0 0 0 0 0 0 -1.0808 1.6477 -0.8294 C 0 0 0 0 0 0 0.2926 1.4065 -1.0621 C 0 0 0 0 0 0 1.2278 2.4654 -1.0320 C 0 0 0 0 0 0 0.8080 3.7870 -0.7687 C 0 0 0 0 0 0 -0.5549 4.0543 -0.5337 C 0 0 0 0 0 0 -1.4649 2.9862 -0.5687 C 0 0 0 0 0 0 -2.8267 3.0416 -0.3668 O 0 0 0 0 0 0 -16.5994 4.5685 3.0252 H 0 0 0 0 0 0 -17.2771 3.5904 1.7273 H 0 0 0 0 0 0 -15.8911 3.0051 2.6408 H 0 0 0 0 0 0 -15.2184 3.8693 0.3851 H 0 0 0 0 0 0 -16.2890 6.5625 1.3684 H 0 0 0 0 0 0 -15.3756 6.3211 -0.1154 H 0 0 0 0 0 0 -16.9664 5.5900 0.0662 H 0 0 0 0 0 0 -13.2264 3.7215 0.5575 H 0 0 0 0 0 0 -11.5687 2.8998 0.2391 H 0 0 0 0 0 0 -9.8256 1.1607 0.6439 H 0 0 0 0 0 0 -7.4635 0.6940 0.2691 H 0 0 0 0 0 0 -9.0635 5.3927 0.4760 H 0 0 0 0 0 0 -7.1678 6.5517 1.3748 H 0 0 0 0 0 0 -5.8692 7.1027 0.3228 H 0 0 0 0 0 0 -7.4670 6.8262 -0.3583 H 0 0 0 0 0 0 -4.9226 3.4660 -0.0312 H 0 0 0 0 0 0 -2.3906 -0.1871 -0.9253 H 0 0 0 0 0 0 0.6262 0.3999 -1.2641 H 0 0 0 0 0 0 2.2750 2.2621 -1.2118 H 0 0 0 0 0 0 1.5309 4.5913 -0.7471 H 0 0 0 0 0 0 -0.9021 5.0552 -0.3295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC01067630 > 3.52037 > 9.24251e-05 > 1 > ZINC01067630-1092 $$$$ ZINC01067866 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.7173 -5.3988 -2.0987 C 0 0 0 0 0 0 6.8113 -5.0071 -1.2818 O 0 0 0 0 0 0 6.6518 -3.9148 -0.4502 C 0 0 0 0 0 0 5.4423 -3.1864 -0.3234 C 0 0 0 0 0 0 5.3526 -2.0709 0.5361 C 0 0 0 0 0 0 6.4854 -1.6914 1.2912 C 0 0 0 0 0 0 7.6889 -2.4094 1.1762 C 0 0 0 0 0 0 7.7752 -3.5248 0.3111 C 0 0 0 0 0 0 8.9484 -4.3010 0.1240 N 0 0 0 0 0 0 10.0992 -4.3219 0.8150 C 0 0 0 0 0 0 10.3508 -3.6205 1.7921 O 0 0 0 0 0 0 11.0941 -5.3239 0.3026 C 0 0 0 0 0 0 10.6855 -6.6667 0.1182 C 0 0 0 0 0 0 11.5945 -7.6395 -0.3401 C 0 0 0 0 0 0 12.9256 -7.2796 -0.6166 C 0 0 0 0 0 0 13.3434 -5.9481 -0.4347 C 0 0 0 0 0 0 12.4401 -4.9674 0.0230 C 0 0 0 0 0 0 13.0234 -3.3456 0.1786 Cl 0 0 0 0 0 0 4.0985 -1.4062 0.6232 N 0 0 0 0 0 0 3.8256 -0.1616 1.0500 C 0 0 0 0 0 0 4.6688 0.6806 1.3494 O 0 0 0 0 0 0 2.3675 0.1936 1.0305 C 0 0 0 0 0 0 1.3790 -0.7518 1.3929 C 0 0 0 0 0 0 0.0166 -0.3938 1.3855 C 0 0 0 0 0 0 -0.3733 0.9105 1.0290 C 0 0 0 0 0 0 0.6121 1.8623 0.6586 C 0 0 0 0 0 0 1.9728 1.5030 0.6801 C 0 0 0 0 0 0 0.2670 3.1411 0.2858 O 0 0 0 0 0 0 -1.1086 3.3098 -0.0375 C 0 0 0 0 0 0 -1.9754 2.6322 1.0353 C 0 0 0 0 0 0 -1.7107 1.2337 1.0462 O 0 0 0 0 0 0 6.0116 -6.2529 -2.7086 H 0 0 0 0 0 0 4.8600 -5.7043 -1.4975 H 0 0 0 0 0 0 5.4184 -4.5982 -2.7769 H 0 0 0 0 0 0 4.5693 -3.4684 -0.8904 H 0 0 0 0 0 0 6.4565 -0.8530 1.9720 H 0 0 0 0 0 0 8.5324 -2.0771 1.7620 H 0 0 0 0 0 0 8.8827 -4.9649 -0.6320 H 0 0 0 0 0 0 9.6709 -6.9618 0.3466 H 0 0 0 0 0 0 11.2731 -8.6633 -0.4716 H 0 0 0 0 0 0 13.6277 -8.0230 -0.9659 H 0 0 0 0 0 0 14.3651 -5.6712 -0.6504 H 0 0 0 0 0 0 3.2970 -1.9089 0.2806 H 0 0 0 0 0 0 1.6546 -1.7505 1.6995 H 0 0 0 0 0 0 -0.7356 -1.1146 1.6706 H 0 0 0 0 0 0 2.7202 2.2380 0.4154 H 0 0 0 0 0 0 -1.3308 4.3757 -0.0886 H 0 0 0 0 0 0 -1.3119 2.8890 -1.0233 H 0 0 0 0 0 0 -1.7745 3.0555 2.0206 H 0 0 0 0 0 0 -3.0333 2.7900 0.8251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01067866 > 22.3807 > 0.00017137 > 1 > ZINC01067866-1093 $$$$ ZINC01068578 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.0065 2.5810 -0.1181 C 0 0 0 0 0 0 4.8735 3.4808 0.5326 C 0 0 0 0 0 0 4.5540 4.8517 0.5907 C 0 0 0 0 0 0 3.3665 5.3274 -0.0072 C 0 0 0 0 0 0 2.4954 4.4211 -0.6546 C 0 0 0 0 0 0 2.8164 3.0486 -0.7103 C 0 0 0 0 0 0 1.2597 4.9437 -1.2554 C 0 0 0 0 0 0 0.9705 6.2025 -1.1845 N 0 0 0 0 0 0 1.8208 7.1082 -0.5605 N 0 0 0 0 0 0 3.0114 6.7885 0.0179 C 0 0 0 0 0 0 3.7849 7.6315 0.4820 O 0 0 0 0 0 0 1.3115 8.4849 -0.4808 C 0 0 0 0 0 0 1.8930 9.3512 -1.6010 C 0 0 0 0 0 0 1.2282 9.6512 -2.5902 O 0 0 0 0 0 0 3.1623 9.7364 -1.4394 N 0 0 0 0 0 0 3.8938 10.2382 -2.5295 N 0 0 0 0 0 0 5.0914 9.7919 -2.9695 C 0 0 0 0 0 0 5.8103 10.4632 -4.3059 S 0 0 0 0 0 0 5.5760 8.7776 -2.2047 N 0 0 0 0 0 0 6.8332 8.0681 -2.4368 C 0 0 1 0 0 0 6.9881 7.9147 -3.5068 H 0 0 0 0 0 0 8.0550 8.7860 -1.7830 C 0 0 0 0 0 0 8.6075 7.7174 -0.8121 C 0 0 1 0 0 0 9.2912 8.0714 -0.0398 H 0 0 0 0 0 0 7.2911 7.1211 -0.3079 C 0 0 0 0 0 0 6.8288 6.7008 -1.7100 C 0 0 2 0 0 0 5.9045 6.1235 -1.7553 H 0 0 0 0 0 0 8.0582 5.9481 -2.1711 C 0 0 0 0 0 0 9.1202 6.5568 -1.6388 C 0 0 0 0 0 0 4.2542 1.5299 -0.1610 H 0 0 0 0 0 0 5.7853 3.1200 0.9876 H 0 0 0 0 0 0 5.2218 5.5383 1.0915 H 0 0 0 0 0 0 2.1555 2.3509 -1.2049 H 0 0 0 0 0 0 0.5787 4.2593 -1.7626 H 0 0 0 0 0 0 0.2239 8.4898 -0.5688 H 0 0 0 0 0 0 1.5322 8.9346 0.4890 H 0 0 0 0 0 0 3.7415 9.4910 -0.6462 H 0 0 0 0 0 0 3.3424 10.8908 -3.0742 H 0 0 0 0 0 0 5.0165 8.4432 -1.4370 H 0 0 0 0 0 0 8.7942 9.0851 -2.5276 H 0 0 0 0 0 0 7.7552 9.6847 -1.2419 H 0 0 0 0 0 0 7.4411 6.2733 0.3635 H 0 0 0 0 0 0 6.6371 7.8443 0.1830 H 0 0 0 0 0 0 8.0471 5.1039 -2.8452 H 0 0 0 0 0 0 10.1637 6.3151 -1.7825 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01068578 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > 38.0917 > 0.000127462 > 1 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > 20_S_19_26_22_21 > 23_R_29_22_25_24 > 26_R_20_28_25_27 > ZINC01068578-1094 $$$$ ZINC01068675 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.7052 9.7927 -2.2692 C 0 0 0 0 0 0 5.6885 8.7578 -1.7057 C 0 0 0 0 0 0 5.7849 8.8351 -0.2523 N 0 0 0 0 0 0 6.5157 9.6799 0.5121 C 0 0 0 0 0 0 6.3192 9.4956 1.8221 N 0 0 0 0 0 0 5.4212 8.4628 1.9297 N 0 0 0 0 0 0 5.1350 8.1051 0.6778 C 0 0 0 0 0 0 3.9939 6.8293 0.2469 S 0 0 0 0 0 0 3.7360 6.0984 1.9026 C 0 0 0 0 0 0 2.8109 4.8820 1.9202 C 0 0 0 0 0 0 2.8418 4.1213 2.8834 O 0 0 0 0 0 0 2.0116 4.7269 0.8509 N 0 0 0 0 0 0 1.0612 3.7095 0.5549 C 0 0 0 0 0 0 0.4865 2.8774 1.5478 C 0 0 0 0 0 0 -0.4648 1.9010 1.1993 C 0 0 0 0 0 0 -0.8575 1.7485 -0.1414 C 0 0 0 0 0 0 -0.3024 2.5757 -1.1348 C 0 0 0 0 0 0 0.6522 3.5578 -0.7942 C 0 0 0 0 0 0 1.2326 4.4350 -1.8915 C 0 0 0 0 0 0 -1.0088 1.1106 2.1542 F 0 0 0 0 0 0 7.3971 10.7318 0.0092 C 0 0 0 0 0 0 8.4941 10.3916 -0.8128 C 0 0 0 0 0 0 9.3358 11.3942 -1.3326 C 0 0 0 0 0 0 9.0868 12.7457 -1.0290 C 0 0 0 0 0 0 8.0058 13.0920 -0.1964 C 0 0 0 0 0 0 7.1670 12.0924 0.3334 C 0 0 0 0 0 0 6.1451 12.4702 1.1585 O 0 0 0 0 0 0 5.0150 10.8101 -2.0254 H 0 0 0 0 0 0 4.6433 9.7191 -3.3553 H 0 0 0 0 0 0 3.7012 9.6442 -1.8699 H 0 0 0 0 0 0 6.6753 8.9028 -2.1419 H 0 0 0 0 0 0 5.3828 7.7524 -1.9951 H 0 0 0 0 0 0 3.3187 6.8509 2.5724 H 0 0 0 0 0 0 4.7008 5.8022 2.3167 H 0 0 0 0 0 0 2.1764 5.4053 0.1225 H 0 0 0 0 0 0 0.7512 2.9712 2.5897 H 0 0 0 0 0 0 -1.5885 0.9973 -0.4016 H 0 0 0 0 0 0 -0.6167 2.4493 -2.1606 H 0 0 0 0 0 0 0.9755 5.4808 -1.7209 H 0 0 0 0 0 0 2.3188 4.3419 -1.9212 H 0 0 0 0 0 0 0.8486 4.1527 -2.8722 H 0 0 0 0 0 0 8.6952 9.3558 -1.0431 H 0 0 0 0 0 0 10.1731 11.1275 -1.9619 H 0 0 0 0 0 0 9.7296 13.5185 -1.4254 H 0 0 0 0 0 0 7.8239 14.1292 0.0466 H 0 0 0 0 0 0 5.8468 11.7628 1.7187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC01068675 > 12.4896 > 0.000111083 > 1 > ZINC01068675-1095 $$$$ ZINC01069729 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5486 3.9732 -6.3740 C 0 0 0 0 0 0 -2.8236 3.9787 -5.5575 C 0 0 0 0 0 0 -3.0761 2.9399 -4.6399 C 0 0 0 0 0 0 -4.2532 2.9481 -3.8689 C 0 0 0 0 0 0 -5.1844 4.0007 -4.0041 C 0 0 0 0 0 0 -4.9354 5.0343 -4.9315 C 0 0 0 0 0 0 -3.7593 5.0226 -5.7061 C 0 0 0 0 0 0 -6.4440 4.0189 -3.1486 C 0 0 0 0 0 0 -6.2418 4.0940 -1.6946 N 0 0 0 0 0 0 -7.1852 3.6011 -0.7726 C 0 0 0 0 0 0 -8.4696 3.0741 -1.0133 C 0 0 0 0 0 0 -9.2367 2.6671 0.1018 C 0 0 0 0 0 0 -8.7275 2.7935 1.4170 C 0 0 0 0 0 0 -7.4384 3.3249 1.6379 C 0 0 0 0 0 0 -6.6834 3.7170 0.5185 C 0 0 0 0 0 0 -5.2921 4.2923 0.4984 C 0 0 2 0 0 0 -5.1761 4.5802 -1.0178 C 0 0 0 0 0 0 -4.2476 5.2463 -1.4753 O 0 0 0 0 0 0 -4.2599 3.2611 1.0224 C 0 0 0 0 0 0 -2.8029 3.5221 0.6125 C 0 0 0 0 0 0 -2.2424 4.5403 1.0166 O 0 0 0 0 0 0 -2.1634 2.5505 -0.3130 C 0 0 0 0 0 0 -2.4192 1.1611 -0.2332 C 0 0 0 0 0 0 -1.7754 0.2709 -1.1148 C 0 0 0 0 0 0 -0.8633 0.7576 -2.0697 C 0 0 0 0 0 0 -0.5888 2.1364 -2.1408 C 0 0 0 0 0 0 -1.2342 3.0281 -1.2626 C 0 0 0 0 0 0 0.2830 2.5995 -3.0446 N 0 0 0 0 0 0 -5.2143 5.5026 1.2289 O 0 0 0 0 0 0 -9.6870 2.2907 2.7581 Cl 0 0 0 0 0 0 -1.6962 3.4161 -7.2991 H 0 0 0 0 0 0 -1.2426 4.9887 -6.6262 H 0 0 0 0 0 0 -0.7363 3.5066 -5.8156 H 0 0 0 0 0 0 -2.3595 2.1409 -4.5124 H 0 0 0 0 0 0 -4.4250 2.1505 -3.1613 H 0 0 0 0 0 0 -5.6352 5.8493 -5.0447 H 0 0 0 0 0 0 -3.5739 5.8245 -6.4059 H 0 0 0 0 0 0 -7.0036 3.1159 -3.3918 H 0 0 0 0 0 0 -7.0730 4.8596 -3.4427 H 0 0 0 0 0 0 -8.8731 2.9876 -2.0116 H 0 0 0 0 0 0 -10.2268 2.2613 -0.0468 H 0 0 0 0 0 0 -7.0436 3.4345 2.6376 H 0 0 0 0 0 0 -4.5554 2.2847 0.6454 H 0 0 0 0 0 0 -4.3144 3.1963 2.1084 H 0 0 0 0 0 0 -3.0914 0.7573 0.5096 H 0 0 0 0 0 0 -1.9723 -0.7895 -1.0540 H 0 0 0 0 0 0 -0.3762 0.0642 -2.7396 H 0 0 0 0 0 0 -1.0321 4.0894 -1.3186 H 0 0 0 0 0 0 0.9118 1.9709 -3.5219 H 0 0 0 0 0 0 0.5692 3.5681 -3.0144 H 0 0 0 0 0 0 -4.4004 5.9225 0.9725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01069729 > 16_S_29_17_15_19 > 23.529 > 0.000133439 > 1 > 16_S_29_17_15_19 > 16_S_29_17_15_19 > ZINC01069729-1096 $$$$ ZINC01070196 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7055 -4.3513 6.2973 C 0 0 0 0 0 0 2.8565 -4.1345 4.9051 O 0 0 0 0 0 0 1.8228 -3.3105 4.3750 C 0 0 0 0 0 0 2.0774 -3.1425 2.9100 C 0 0 0 0 0 0 3.1569 -3.6679 2.3081 N 0 0 0 0 0 0 3.8649 -4.2116 2.7813 H 0 0 0 0 0 0 3.0790 -3.3192 0.9749 C 0 0 0 0 0 0 1.9456 -2.5840 0.8375 C 0 0 0 0 0 0 1.2875 -2.4767 2.0622 N 0 0 0 0 0 0 1.5389 -2.0421 -0.4931 C 0 0 2 0 0 0 0.5963 -2.5032 -0.7800 H 0 0 0 0 0 0 2.5447 -2.5382 -1.5476 C 0 0 0 0 0 0 3.6495 -3.2914 -1.2543 C 0 0 0 0 0 0 3.9710 -3.6810 0.0346 O 0 0 0 0 0 0 4.5705 -3.7578 -2.1757 N 0 0 0 0 0 0 2.2316 -2.1859 -2.8919 C 0 0 0 0 0 0 2.0039 -1.9416 -4.0011 N 0 0 0 0 0 0 1.3766 -0.5175 -0.4614 C 0 0 0 0 0 0 2.5203 0.2993 -0.6325 C 0 0 0 0 0 0 2.4144 1.7015 -0.6237 C 0 0 0 0 0 0 1.1611 2.3070 -0.4343 C 0 0 0 0 0 0 0.0194 1.5086 -0.2418 C 0 0 0 0 0 0 0.1122 0.0978 -0.2446 C 0 0 0 0 0 0 -1.1425 -0.7352 -0.0004 C 0 0 0 0 0 0 -2.2965 0.0524 0.2719 O 0 0 0 0 0 0 -3.4849 -0.5944 0.5289 C 0 0 0 0 0 0 -3.6352 -2.0036 0.5784 C 0 0 0 0 0 0 -4.8938 -2.5757 0.8504 C 0 0 0 0 0 0 -6.0119 -1.7520 1.0752 C 0 0 0 0 0 0 -5.8715 -0.3532 1.0285 C 0 0 0 0 0 0 -4.6135 0.2186 0.7570 C 0 0 0 0 0 0 -7.5505 -2.4560 1.4083 Cl 0 0 0 0 0 0 2.7414 -3.4113 6.8499 H 0 0 0 0 0 0 1.7620 -4.8519 6.5194 H 0 0 0 0 0 0 3.5148 -4.9848 6.6603 H 0 0 0 0 0 0 1.8191 -2.3291 4.8516 H 0 0 0 0 0 0 0.8431 -3.7685 4.5182 H 0 0 0 0 0 0 4.5065 -3.5782 -3.1699 H 0 0 0 0 0 0 5.3642 -4.3114 -1.8826 H 0 0 0 0 0 0 3.4966 -0.1444 -0.7646 H 0 0 0 0 0 0 3.2952 2.3125 -0.7583 H 0 0 0 0 0 0 1.0747 3.3838 -0.4255 H 0 0 0 0 0 0 -0.9328 1.9934 -0.0831 H 0 0 0 0 0 0 -1.3322 -1.3423 -0.8865 H 0 0 0 0 0 0 -0.9501 -1.3995 0.8429 H 0 0 0 0 0 0 -2.8016 -2.6689 0.4150 H 0 0 0 0 0 0 -5.0027 -3.6495 0.8880 H 0 0 0 0 0 0 -6.7285 0.2807 1.2014 H 0 0 0 0 0 0 -4.5098 1.2932 0.7228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01070196 > 10_S_8_12_18_11 > 44.571 > 5.6618e-05 > 1 > 10_S_8_12_18_11 > 10_S_8_12_18_11 > ZINC01070196-1097 $$$$ ZINC01070199 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0237 -9.3052 1.3212 C 0 0 0 0 0 0 -1.7183 -8.4948 1.1119 C 0 0 0 0 0 0 -1.0312 -9.0035 -0.1686 C 0 0 0 0 0 0 -1.9115 -6.9623 0.9686 C 0 0 0 0 0 0 -0.9272 -6.2338 0.8555 O 0 0 0 0 0 0 -3.1780 -6.5149 0.9797 N 0 0 0 0 0 0 -3.6953 -5.1939 0.9404 C 0 0 0 0 0 0 -2.9326 -4.0477 0.6119 C 0 0 0 0 0 0 -3.5258 -2.7690 0.5871 C 0 0 0 0 0 0 -4.8983 -2.6444 0.9038 C 0 0 0 0 0 0 -5.6620 -3.7825 1.2221 C 0 0 0 0 0 0 -5.0688 -5.0677 1.2401 C 0 0 0 0 0 0 -5.7526 -6.2297 1.5418 O 0 0 0 0 0 0 -7.1351 -6.1312 1.8535 C 0 0 0 0 0 0 -2.6826 -1.6710 0.2631 N 0 0 0 0 0 0 -2.9912 -0.4024 -0.0498 C 0 0 0 0 0 0 -4.1309 0.0556 -0.1181 O 0 0 0 0 0 0 -1.8223 0.4532 -0.3341 C 0 0 0 0 0 0 -1.7502 1.7742 -0.6833 C 0 0 0 0 0 0 -0.3691 2.0825 -0.8359 C 0 0 0 0 0 0 0.3057 0.9253 -0.5687 C 0 0 0 0 0 0 -0.5634 -0.0773 -0.2616 O 0 0 0 0 0 0 -0.7545 -8.7976 2.1316 O 0 0 0 0 0 0 -0.9713 -8.6068 3.4842 C 0 0 0 0 0 0 -2.0251 -7.8557 4.0653 C 0 0 0 0 0 0 -2.1305 -7.7325 5.4647 C 0 0 0 0 0 0 -1.1867 -8.3516 6.3032 C 0 0 0 0 0 0 -0.1329 -9.0921 5.7398 C 0 0 0 0 0 0 -0.0293 -9.2130 4.3407 C 0 0 0 0 0 0 -1.3203 -8.2002 8.0158 Cl 0 0 0 0 0 0 -3.6855 -9.2228 0.4582 H 0 0 0 0 0 0 -2.7963 -10.3638 1.4495 H 0 0 0 0 0 0 -3.5902 -8.9965 2.1977 H 0 0 0 0 0 0 -0.0778 -8.4990 -0.3347 H 0 0 0 0 0 0 -0.8222 -10.0715 -0.1067 H 0 0 0 0 0 0 -1.6495 -8.8350 -1.0508 H 0 0 0 0 0 0 -3.8861 -7.2222 1.1078 H 0 0 0 0 0 0 -1.8859 -4.1336 0.3658 H 0 0 0 0 0 0 -5.3924 -1.6846 0.9142 H 0 0 0 0 0 0 -6.7058 -3.6359 1.4515 H 0 0 0 0 0 0 -7.7049 -5.7243 1.0169 H 0 0 0 0 0 0 -7.5283 -7.1252 2.0663 H 0 0 0 0 0 0 -7.3018 -5.5154 2.7384 H 0 0 0 0 0 0 -1.6916 -1.8593 0.2239 H 0 0 0 0 0 0 -2.5998 2.4299 -0.8105 H 0 0 0 0 0 0 0.0737 3.0303 -1.1066 H 0 0 0 0 0 0 1.3519 0.6534 -0.5521 H 0 0 0 0 0 0 -2.7661 -7.3495 3.4718 H 0 0 0 0 0 0 -2.9349 -7.1564 5.8975 H 0 0 0 0 0 0 0.5969 -9.5649 6.3801 H 0 0 0 0 0 0 0.7854 -9.7798 3.9143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01070199 > 12.6951 > 0.000170398 > 1 > ZINC01070199-1098 $$$$ ZINC01070300 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.2062 2.2809 -8.1815 C 0 0 0 0 0 0 -6.3911 2.6413 -6.9568 C 0 0 0 0 0 0 -6.0534 3.9842 -6.6994 C 0 0 0 0 0 0 -5.2937 4.3158 -5.5612 C 0 0 0 0 0 0 -4.8544 3.3165 -4.6645 C 0 0 0 0 0 0 -5.2050 1.9741 -4.9305 C 0 0 0 0 0 0 -5.9634 1.6360 -6.0679 C 0 0 0 0 0 0 -4.0643 3.6577 -3.4673 C 0 0 0 0 0 0 -4.1878 3.1153 -2.2205 C 0 0 0 0 0 0 -3.2495 3.7497 -1.4322 N 0 0 0 0 0 0 -2.5116 4.6636 -2.1130 N 0 0 0 0 0 0 -3.0092 4.6026 -3.3265 C 0 0 0 0 0 0 -2.5141 5.3493 -4.3100 N 0 0 0 0 0 0 -2.9378 3.4567 0.2341 S 0 0 0 0 0 0 -3.8737 2.3884 0.6232 O 0 0 0 0 0 0 -2.9635 4.7734 0.8905 O 0 0 0 0 0 0 -1.2649 2.8124 0.2510 C 0 0 0 0 0 0 -1.0411 1.4376 0.4449 C 0 0 0 0 0 0 0.2792 0.9522 0.4507 C 0 0 0 0 0 0 1.3651 1.8305 0.2625 C 0 0 0 0 0 0 1.1539 3.2234 0.0652 C 0 0 0 0 0 0 -0.1844 3.6961 0.0680 C 0 0 0 0 0 0 2.3424 4.1876 -0.1488 C 0 0 0 0 0 0 1.8962 5.6548 -0.3496 C 0 0 0 0 0 0 3.2729 4.1650 1.0814 C 0 0 0 0 0 0 3.1329 3.7834 -1.4105 C 0 0 0 0 0 0 2.6124 1.3062 0.2747 F 0 0 0 0 0 0 -6.5469 2.0803 -9.0263 H 0 0 0 0 0 0 -7.8119 1.3928 -7.9991 H 0 0 0 0 0 0 -7.8783 3.0948 -8.4553 H 0 0 0 0 0 0 -6.3785 4.7669 -7.3696 H 0 0 0 0 0 0 -5.0589 5.3532 -5.3703 H 0 0 0 0 0 0 -4.8838 1.1882 -4.2629 H 0 0 0 0 0 0 -6.2142 0.6016 -6.2536 H 0 0 0 0 0 0 -4.8506 2.3607 -1.8241 H 0 0 0 0 0 0 -2.7669 5.1558 -5.2671 H 0 0 0 0 0 0 -1.6828 5.8956 -4.1480 H 0 0 0 0 0 0 -1.8747 0.7661 0.5902 H 0 0 0 0 0 0 0.4687 -0.1007 0.5996 H 0 0 0 0 0 0 -0.4296 4.7370 -0.0791 H 0 0 0 0 0 0 1.3558 6.0376 0.5174 H 0 0 0 0 0 0 2.7529 6.3128 -0.4998 H 0 0 0 0 0 0 1.2562 5.7686 -1.2258 H 0 0 0 0 0 0 3.7159 3.1846 1.2523 H 0 0 0 0 0 0 4.1002 4.8662 0.9674 H 0 0 0 0 0 0 2.7340 4.4410 1.9885 H 0 0 0 0 0 0 2.4928 3.7845 -2.2936 H 0 0 0 0 0 0 3.9552 4.4733 -1.6029 H 0 0 0 0 0 0 3.5718 2.7899 -1.3285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01070300 > 0.320794 > 6.67164e-05 > 1 > ZINC01070300-1099 $$$$ ZINC01070380 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9121 -4.1167 -1.6336 C 0 0 0 0 0 0 -2.8904 -2.6227 -1.3478 C 0 0 0 0 0 0 -1.6535 -1.9474 -1.4489 C 0 0 0 0 0 0 -1.5571 -0.5589 -1.2216 C 0 0 0 0 0 0 -2.7288 0.1677 -0.9172 C 0 0 0 0 0 0 -3.9651 -0.4976 -0.8111 C 0 0 0 0 0 0 -4.0667 -1.8938 -1.0107 C 0 0 0 0 0 0 -5.3945 -2.5317 -0.8708 N 0 3 0 0 0 0 -6.3759 -1.8773 -1.2089 O 0 0 0 0 0 0 -5.4638 -3.6589 -0.3925 O 0 5 0 0 0 0 -0.2274 0.1283 -1.3554 C 0 0 0 0 0 0 0.6065 -0.2819 -2.1594 O 0 0 0 0 0 0 -0.0245 1.1247 -0.4769 N 0 0 0 0 0 0 1.0963 1.9900 -0.3437 C 0 0 0 0 0 0 2.0122 2.2396 -1.3907 C 0 0 0 0 0 0 3.0849 3.1283 -1.1993 C 0 0 0 0 0 0 3.2542 3.7883 0.0399 C 0 0 0 0 0 0 2.3453 3.5499 1.0942 C 0 0 0 0 0 0 1.2652 2.6549 0.8894 C 0 0 0 0 0 0 2.5746 4.2231 2.2794 O 0 0 0 0 0 0 1.6970 3.9888 3.3710 C 0 0 0 0 0 0 4.3073 4.6959 0.3274 N 0 0 0 0 0 0 5.2417 5.2403 -0.4699 C 0 0 0 0 0 0 5.3767 4.9798 -1.6636 O 0 0 0 0 0 0 6.1872 6.1797 0.1753 C 0 0 0 0 0 0 7.3753 6.6834 -0.2888 C 0 0 0 0 0 0 8.0018 7.5847 0.6233 C 0 0 0 0 0 0 7.2788 7.7655 1.7739 C 0 0 0 0 0 0 5.8059 6.8321 1.7574 S 0 0 0 0 0 0 -3.0406 -4.6807 -0.7092 H 0 0 0 0 0 0 -3.7265 -4.3722 -2.3124 H 0 0 0 0 0 0 -1.9836 -4.4477 -2.0999 H 0 0 0 0 0 0 -0.7585 -2.4965 -1.7105 H 0 0 0 0 0 0 -2.6959 1.2390 -0.7788 H 0 0 0 0 0 0 -4.8542 0.0699 -0.5748 H 0 0 0 0 0 0 -0.7583 1.2335 0.2027 H 0 0 0 0 0 0 1.9113 1.7656 -2.3562 H 0 0 0 0 0 0 3.7642 3.2825 -2.0231 H 0 0 0 0 0 0 0.5568 2.4605 1.6787 H 0 0 0 0 0 0 2.0222 4.5804 4.2268 H 0 0 0 0 0 0 0.6757 4.2891 3.1331 H 0 0 0 0 0 0 1.7066 2.9407 3.6731 H 0 0 0 0 0 0 4.3180 5.0118 1.2854 H 0 0 0 0 0 0 7.8035 6.4302 -1.2484 H 0 0 0 0 0 0 8.9459 8.0623 0.4018 H 0 0 0 0 0 0 7.5156 8.3899 2.6241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01070380 > 33.9413 > 0.000101517 > 1 > ZINC01070380-1100 $$$$ ZINC01070935 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3767 0.8604 -8.4525 C 0 0 0 0 0 0 -7.0296 2.2105 -8.1823 O 0 0 0 0 0 0 -6.2988 2.4786 -7.0461 C 0 0 0 0 0 0 -5.9744 3.8255 -6.7981 C 0 0 0 0 0 0 -5.2291 4.1907 -5.6611 C 0 0 0 0 0 0 -4.7847 3.2153 -4.7427 C 0 0 0 0 0 0 -5.1182 1.8655 -4.9876 C 0 0 0 0 0 0 -5.8628 1.4959 -6.1248 C 0 0 0 0 0 0 -4.0086 3.5881 -3.5457 C 0 0 0 0 0 0 -4.1334 3.0649 -2.2908 C 0 0 0 0 0 0 -3.2116 3.7278 -1.5065 N 0 0 0 0 0 0 -2.4816 4.6404 -2.1968 N 0 0 0 0 0 0 -2.9685 4.5511 -3.4132 C 0 0 0 0 0 0 -2.4764 5.2881 -4.4054 N 0 0 0 0 0 0 -2.9083 3.4699 0.1663 S 0 0 0 0 0 0 -3.7486 2.3207 0.5421 O 0 0 0 0 0 0 -3.0679 4.7813 0.8139 O 0 0 0 0 0 0 -1.1861 2.9846 0.2216 C 0 0 0 0 0 0 -0.8372 1.6294 0.3785 C 0 0 0 0 0 0 0.5232 1.2683 0.4176 C 0 0 0 0 0 0 1.5227 2.2551 0.2993 C 0 0 0 0 0 0 1.1784 3.6182 0.1416 C 0 0 0 0 0 0 -0.1924 3.9756 0.1078 C 0 0 0 0 0 0 2.2083 4.5282 0.0283 O 0 0 0 0 0 0 1.8814 5.8960 -0.1724 C 0 0 0 0 0 0 3.3506 1.7254 0.3525 Br 0 0 0 0 0 0 -7.9510 0.8151 -9.3777 H 0 0 0 0 0 0 -6.4895 0.2396 -8.5848 H 0 0 0 0 0 0 -7.9970 0.4418 -7.6589 H 0 0 0 0 0 0 -6.3069 4.5875 -7.4877 H 0 0 0 0 0 0 -5.0110 5.2351 -5.4902 H 0 0 0 0 0 0 -4.7940 1.0960 -4.3028 H 0 0 0 0 0 0 -6.0861 0.4500 -6.2673 H 0 0 0 0 0 0 -4.7873 2.3070 -1.8857 H 0 0 0 0 0 0 -2.7276 5.0885 -5.3618 H 0 0 0 0 0 0 -1.6621 5.8606 -4.2476 H 0 0 0 0 0 0 -1.6081 0.8777 0.4706 H 0 0 0 0 0 0 0.8077 0.2333 0.5386 H 0 0 0 0 0 0 -0.5182 4.9980 -0.0144 H 0 0 0 0 0 0 1.3181 6.2998 0.6700 H 0 0 0 0 0 0 2.8003 6.4755 -0.2610 H 0 0 0 0 0 0 1.3115 6.0404 -1.0915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01070935 > -2.30626 > 0.000127823 > 1 > ZINC01070935-1101 $$$$ ZINC01071611 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 14.7787 4.1725 0.6243 C 0 0 0 0 0 0 13.7730 5.2889 0.9183 C 0 0 0 0 0 0 12.4586 4.7871 0.7512 O 0 0 0 0 0 0 11.4067 5.6025 0.9585 C 0 0 0 0 0 0 11.5178 6.7833 1.2936 O 0 0 0 0 0 0 10.0934 4.9283 0.7411 C 0 0 0 0 0 0 8.9001 5.6624 0.9202 C 0 0 0 0 0 0 7.6453 5.0544 0.7214 C 0 0 0 0 0 0 7.5558 3.7013 0.3339 C 0 0 0 0 0 0 8.7483 2.9591 0.1620 C 0 0 0 0 0 0 10.0029 3.5684 0.3611 C 0 0 0 0 0 0 6.2518 3.1608 0.1667 N 0 0 0 0 0 0 5.8529 2.0118 -0.4070 C 0 0 0 0 0 0 6.6071 1.1881 -0.9185 O 0 0 0 0 0 0 4.3488 1.7405 -0.4147 C 0 0 0 0 0 0 3.3115 3.1325 0.1584 S 0 0 0 0 0 0 1.7322 2.3912 -0.0347 C 0 0 0 0 0 0 1.5208 1.1368 -0.4253 N 0 0 0 0 0 0 0.6342 4.0617 0.5251 H 0 0 0 0 0 0 0.1395 1.0456 -0.4162 C 0 0 0 0 0 0 -0.7105 -0.0330 -0.7334 C 0 0 0 0 0 0 -2.1117 0.1125 -0.6485 C 0 0 0 0 0 0 -2.6829 1.3403 -0.2463 C 0 0 0 0 0 0 -1.8510 2.4324 0.0781 C 0 0 0 0 0 0 -0.4566 2.2749 -0.0104 C 0 0 0 0 0 0 0.6262 3.1032 0.2225 N 0 0 0 0 0 0 -4.1887 1.4793 -0.1575 C 0 0 0 0 0 0 15.8013 4.5302 0.7450 H 0 0 0 0 0 0 14.6370 3.3293 1.3007 H 0 0 0 0 0 0 14.6704 3.8067 -0.3970 H 0 0 0 0 0 0 13.9366 6.1308 0.2439 H 0 0 0 0 0 0 13.9031 5.6544 1.9381 H 0 0 0 0 0 0 8.9439 6.7024 1.2125 H 0 0 0 0 0 0 6.7513 5.6434 0.8659 H 0 0 0 0 0 0 8.7306 1.9165 -0.1170 H 0 0 0 0 0 0 10.8930 2.9728 0.2186 H 0 0 0 0 0 0 5.4848 3.7348 0.4850 H 0 0 0 0 0 0 4.1581 0.8687 0.2120 H 0 0 0 0 0 0 4.0550 1.4720 -1.4301 H 0 0 0 0 0 0 -0.2737 -0.9702 -1.0412 H 0 0 0 0 0 0 -2.7479 -0.7270 -0.8944 H 0 0 0 0 0 0 -2.2780 3.3734 0.3898 H 0 0 0 0 0 0 -4.5368 1.1831 0.8324 H 0 0 0 0 0 0 -4.4996 2.5088 -0.3377 H 0 0 0 0 0 0 -4.6821 0.8475 -0.8969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 20 1 0 0 0 19 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01071611 > -33.215 > 0.000148545 > 1 > ZINC01071611-1102 $$$$ ZINC01071611 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 12.6567 1.6853 2.1785 C 0 0 0 0 0 0 12.5417 2.4399 0.8513 C 0 0 0 0 0 0 11.2381 2.9850 0.7354 O 0 0 0 0 0 0 10.9160 3.6996 -0.3596 C 0 0 0 0 0 0 11.6944 3.9082 -1.2908 O 0 0 0 0 0 0 9.5143 4.2132 -0.3308 C 0 0 0 0 0 0 9.0443 4.9977 -1.4074 C 0 0 0 0 0 0 7.7291 5.5007 -1.4114 C 0 0 0 0 0 0 6.8525 5.2188 -0.3435 C 0 0 0 0 0 0 7.3212 4.4449 0.7445 C 0 0 0 0 0 0 8.6382 3.9445 0.7475 C 0 0 0 0 0 0 5.5461 5.7735 -0.4029 N 0 0 0 0 0 0 4.4281 5.3413 0.2013 C 0 0 0 0 0 0 4.3449 4.3122 0.8757 O 0 0 0 0 0 0 3.1517 6.1406 -0.0513 C 0 0 0 0 0 0 2.0919 5.3987 -1.3343 S 0 0 0 0 0 0 1.5399 3.8238 -0.7581 C 0 0 0 0 0 0 2.1315 3.0332 0.1720 N 0 0 0 0 0 0 3.0137 3.2933 0.6297 H 0 0 0 0 0 0 1.3919 1.8674 0.3374 C 0 0 0 0 0 0 1.5826 0.7616 1.1586 C 0 0 0 0 0 0 0.6181 -0.2649 1.0683 C 0 0 0 0 0 0 -0.4836 -0.1714 0.1887 C 0 0 0 0 0 0 -0.6609 0.9580 -0.6429 C 0 0 0 0 0 0 0.2962 1.9644 -0.5455 C 0 0 0 0 0 0 -1.4862 -1.3080 0.1326 C 0 0 0 0 0 0 13.6519 1.2554 2.2939 H 0 0 0 0 0 0 12.4804 2.3500 3.0245 H 0 0 0 0 0 0 11.9333 0.8715 2.2318 H 0 0 0 0 0 0 12.7373 1.7653 0.0163 H 0 0 0 0 0 0 13.2831 3.2394 0.8078 H 0 0 0 0 0 0 9.6996 5.2205 -2.2388 H 0 0 0 0 0 0 7.4059 6.0996 -2.2506 H 0 0 0 0 0 0 6.6935 4.2321 1.5969 H 0 0 0 0 0 0 8.9688 3.3569 1.5922 H 0 0 0 0 0 0 5.4456 6.5670 -1.0182 H 0 0 0 0 0 0 3.3996 7.1618 -0.3434 H 0 0 0 0 0 0 2.5877 6.2134 0.8794 H 0 0 0 0 0 0 2.4212 0.6738 1.8369 H 0 0 0 0 0 0 0.7287 -1.1462 1.6892 H 0 0 0 0 0 0 -1.5042 1.0187 -1.3175 H 0 0 0 0 0 0 -1.6260 -1.7549 1.1179 H 0 0 0 0 0 0 -2.4612 -0.9633 -0.2140 H 0 0 0 0 0 0 -1.1390 -2.0873 -0.5471 H 0 0 0 0 0 0 0.4275 3.1855 -1.2062 N 0 3 0 0 0 0 -0.1850 3.5686 -1.9143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 45 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01071611 > -8.66998 > 6.89336e-05 > 1 > ZINC01071611-1103 $$$$ ZINC01072701 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1871 -1.7776 3.7520 C 0 0 0 0 0 0 5.3378 -1.5734 2.9672 C 0 0 0 0 0 0 5.2129 -1.2203 1.6099 C 0 0 0 0 0 0 3.9350 -1.0623 1.0287 C 0 0 0 0 0 0 2.7857 -1.2784 1.8178 C 0 0 0 0 0 0 2.9109 -1.6323 3.1754 C 0 0 0 0 0 0 3.7842 -0.7107 -0.2601 N 0 0 0 0 0 0 4.8185 0.2553 -1.2448 S 0 0 0 0 0 0 6.0157 -0.5647 -1.4833 O 0 0 0 0 0 0 3.9770 0.6997 -2.3645 O 0 0 0 0 0 0 5.2387 1.6585 -0.1972 C 0 0 0 0 0 0 6.5864 1.8162 0.1863 C 0 0 0 0 0 0 6.9791 2.8928 1.0102 C 0 0 0 0 0 0 5.9997 3.8052 1.4648 C 0 0 0 0 0 0 4.6516 3.6461 1.0867 C 0 0 0 0 0 0 4.2600 2.5752 0.2578 C 0 0 0 0 0 0 2.5830 2.4208 -0.1353 Cl 0 0 0 0 0 0 8.4135 3.0174 1.4310 C 0 0 0 0 0 0 9.1046 2.0194 1.6149 O 0 0 0 0 0 0 8.8775 4.2695 1.5300 N 0 0 0 0 0 0 10.2439 4.6302 1.8893 C 0 0 0 0 0 0 10.3988 4.7003 3.4223 C 0 0 0 0 0 0 11.8114 5.1540 3.8245 C 0 0 0 0 0 0 12.1752 6.4972 3.1724 C 0 0 0 0 0 0 12.0268 6.4273 1.6443 C 0 0 0 0 0 0 10.6131 5.9783 1.2406 C 0 0 0 0 0 0 4.2840 -2.0514 4.7930 H 0 0 0 0 0 0 6.3195 -1.6929 3.4025 H 0 0 0 0 0 0 6.1105 -1.0851 1.0237 H 0 0 0 0 0 0 1.7984 -1.1676 1.3933 H 0 0 0 0 0 0 2.0265 -1.7932 3.7746 H 0 0 0 0 0 0 2.8470 -0.7474 -0.6263 H 0 0 0 0 0 0 7.3239 1.1015 -0.1528 H 0 0 0 0 0 0 6.2687 4.6193 2.1230 H 0 0 0 0 0 0 3.9060 4.3411 1.4453 H 0 0 0 0 0 0 8.2405 5.0156 1.3049 H 0 0 0 0 0 0 10.9269 3.8694 1.5029 H 0 0 0 0 0 0 9.6652 5.3899 3.8418 H 0 0 0 0 0 0 10.1929 3.7237 3.8638 H 0 0 0 0 0 0 12.5358 4.3943 3.5266 H 0 0 0 0 0 0 11.8811 5.2351 4.9098 H 0 0 0 0 0 0 13.1974 6.7732 3.4349 H 0 0 0 0 0 0 11.5330 7.2848 3.5694 H 0 0 0 0 0 0 12.7614 5.7308 1.2372 H 0 0 0 0 0 0 12.2490 7.4000 1.2038 H 0 0 0 0 0 0 10.5537 5.8999 0.1540 H 0 0 0 0 0 0 9.8969 6.7461 1.5369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01072701 > -4.65087 > 8.4588e-05 > 1 > ZINC01072701-1104 $$$$ ZINC01073432 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.1703 0.2933 2.2620 C 0 0 0 0 0 0 -5.0555 -0.6610 1.8016 C 0 0 0 0 0 0 -4.0716 0.0129 0.9354 N 0 0 0 0 0 0 -4.1840 0.0560 -0.3984 C 0 0 0 0 0 0 -5.0937 -0.4147 -1.0810 O 0 0 0 0 0 0 -3.0323 0.8492 -0.9785 C 0 0 2 0 0 0 -2.4449 0.2119 -1.6419 H 0 0 0 0 0 0 -2.3396 1.1340 0.2768 N 0 0 0 0 0 0 -2.9655 0.6644 1.3856 C 0 0 0 0 0 0 -2.4544 0.8961 2.9619 S 0 0 0 0 0 0 -1.0261 1.6687 0.2484 N 0 0 0 0 0 0 0.0231 0.9145 -0.1071 C 0 0 0 0 0 0 -0.0707 -0.2838 -0.3697 O 0 0 0 0 0 0 1.3478 1.6145 -0.1096 C 0 0 0 0 0 0 2.5112 0.9248 0.2967 C 0 0 0 0 0 0 3.7647 1.5685 0.2739 C 0 0 0 0 0 0 3.8625 2.9022 -0.1688 C 0 0 0 0 0 0 2.7100 3.5886 -0.5939 C 0 0 0 0 0 0 1.4578 2.9482 -0.5668 C 0 0 0 0 0 0 2.8040 4.8653 -1.0327 F 0 0 0 0 0 0 -3.5612 2.1281 -1.6787 C 0 0 0 0 0 0 -2.4699 2.9718 -2.3345 C 0 0 0 0 0 0 -1.4347 2.4296 -2.7082 O 0 0 0 0 0 0 -2.7268 4.2872 -2.4427 N 0 0 0 0 0 0 -1.8974 5.3419 -2.9193 C 0 0 0 0 0 0 -2.4992 6.6119 -3.0585 C 0 0 0 0 0 0 -1.7479 7.7187 -3.4987 C 0 0 0 0 0 0 -0.3819 7.5685 -3.8001 C 0 0 0 0 0 0 0.2298 6.3092 -3.6620 C 0 0 0 0 0 0 -0.5205 5.2004 -3.2258 C 0 0 0 0 0 0 -5.7716 1.1223 2.8478 H 0 0 0 0 0 0 -6.7149 0.7083 1.4132 H 0 0 0 0 0 0 -6.8912 -0.2323 2.8889 H 0 0 0 0 0 0 -5.5034 -1.4995 1.2644 H 0 0 0 0 0 0 -4.5697 -1.1142 2.6670 H 0 0 0 0 0 0 -0.9686 2.6127 0.5961 H 0 0 0 0 0 0 2.4397 -0.1034 0.6261 H 0 0 0 0 0 0 4.6509 1.0372 0.5899 H 0 0 0 0 0 0 4.8210 3.3992 -0.1925 H 0 0 0 0 0 0 0.5909 3.4866 -0.9201 H 0 0 0 0 0 0 -4.2559 1.8413 -2.4697 H 0 0 0 0 0 0 -4.1290 2.7360 -0.9728 H 0 0 0 0 0 0 -3.6486 4.5743 -2.1551 H 0 0 0 0 0 0 -3.5454 6.7539 -2.8305 H 0 0 0 0 0 0 -2.2189 8.6854 -3.6037 H 0 0 0 0 0 0 0.1973 8.4171 -4.1356 H 0 0 0 0 0 0 1.2798 6.1899 -3.8886 H 0 0 0 0 0 0 -0.0043 4.2577 -3.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01073432 > 6_R_8_4_21_7 > -7.52087 > 5.81448e-05 > 1 > 6_R_8_4_21_7 > 6_R_8_4_21_7 > ZINC01073432-1105 $$$$ ZINC01073902 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3974 3.0749 0.8284 C 0 0 0 0 0 0 0.3876 1.8557 0.4984 C 0 0 0 0 0 0 0.0395 0.5879 0.7482 N 0 0 0 0 0 0 1.1059 -0.1470 0.2514 C 0 0 0 0 0 0 2.0083 0.7128 -0.2689 C 0 0 0 0 0 0 1.5942 2.0017 -0.1304 O 0 0 0 0 0 0 3.1975 0.3453 -0.8667 N 0 0 0 0 0 0 3.5346 -1.0064 -0.9458 C 0 0 0 0 0 0 2.6818 -1.9539 -0.4367 C 0 0 0 0 0 0 1.3171 -1.6326 0.2135 C 0 0 1 0 0 0 0.5685 -2.0339 -0.4683 H 0 0 0 0 0 0 1.1422 -2.3100 1.5760 C 0 0 0 0 0 0 1.6498 -1.6919 2.7419 C 0 0 0 0 0 0 1.5138 -2.3099 3.9975 C 0 0 0 0 0 0 0.8743 -3.5574 4.0962 C 0 0 0 0 0 0 0.3778 -4.1882 2.9404 C 0 0 0 0 0 0 0.5115 -3.5753 1.6689 C 0 0 0 0 0 0 0.0689 -4.1532 0.4980 O 0 0 0 0 0 0 -0.3460 -5.5104 0.5207 C 0 0 0 0 0 0 -0.6514 -6.0003 -0.8805 C 0 0 0 0 0 0 -1.9838 -6.0721 -1.3388 C 0 0 0 0 0 0 -2.2581 -6.5210 -2.6462 C 0 0 0 0 0 0 -1.2024 -6.8963 -3.4994 C 0 0 0 0 0 0 0.1285 -6.8220 -3.0458 C 0 0 0 0 0 0 0.4036 -6.3739 -1.7388 C 0 0 0 0 0 0 -1.5399 -7.4441 -5.0995 Cl 0 0 0 0 0 0 2.9950 -3.3489 -0.5042 C 0 0 0 0 0 0 3.3024 -4.4641 -0.5983 N 0 0 0 0 0 0 4.7329 -1.3734 -1.5316 N 0 0 0 0 0 0 0.2506 3.8234 1.2835 H 0 0 0 0 0 0 -0.8363 3.4890 -0.0787 H 0 0 0 0 0 0 -1.1968 2.8286 1.5272 H 0 0 0 0 0 0 3.8037 1.0665 -1.2301 H 0 0 0 0 0 0 2.1445 -0.7334 2.6782 H 0 0 0 0 0 0 1.8992 -1.8260 4.8833 H 0 0 0 0 0 0 0.7672 -4.0341 5.0596 H 0 0 0 0 0 0 -0.1018 -5.1472 3.0585 H 0 0 0 0 0 0 0.4382 -6.1394 0.9458 H 0 0 0 0 0 0 -1.2363 -5.6220 1.1414 H 0 0 0 0 0 0 -2.7972 -5.7777 -0.6917 H 0 0 0 0 0 0 -3.2778 -6.5750 -2.9980 H 0 0 0 0 0 0 0.9386 -7.1059 -3.7013 H 0 0 0 0 0 0 1.4270 -6.3112 -1.3959 H 0 0 0 0 0 0 5.0310 -2.3403 -1.6065 H 0 0 0 0 0 0 5.3898 -0.7070 -1.9135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01073902 > 10_S_4_12_9_11 > 52.2154 > 0.000109422 > 1 > 10_S_4_12_9_11 > 10_S_4_12_9_11 > ZINC01073902-1106 $$$$ ZINC01074274 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.8934 -2.1779 -6.5846 C 0 0 0 0 0 0 -10.4955 -2.6774 -5.2113 C 0 0 0 0 0 0 -10.6125 -4.0456 -4.8937 C 0 0 0 0 0 0 -10.2297 -4.5093 -3.6209 C 0 0 0 0 0 0 -9.7395 -3.6059 -2.6578 C 0 0 0 0 0 0 -9.6387 -2.2275 -2.9596 C 0 0 0 0 0 0 -10.0060 -1.7741 -4.2451 C 0 0 0 0 0 0 -9.1088 -1.2532 -1.9498 C 0 0 0 0 0 0 -8.4480 -0.2745 -2.2900 O 0 0 0 0 0 0 -9.4876 -1.4832 -0.6867 N 0 0 0 0 0 0 -8.9741 -0.8287 0.5164 C 0 0 0 0 0 0 -7.4715 -0.7666 0.5038 C 0 0 0 0 0 0 -6.7201 -1.8448 0.7348 N 0 0 0 0 0 0 -5.4198 -1.4084 0.6447 N 0 0 0 0 0 0 -5.4941 -0.1049 0.3639 C 0 0 0 0 0 0 -6.7575 0.3563 0.2727 N 0 0 0 0 0 0 -7.2118 1.7097 -0.0090 C 0 0 0 0 0 0 -4.0956 0.9498 0.1485 S 0 0 0 0 0 0 -2.7635 -0.2813 0.3768 C 0 0 0 0 0 0 -1.3463 0.2716 0.2229 C 0 0 0 0 0 0 -0.3931 -0.4481 0.5073 O 0 0 0 0 0 0 -1.2394 1.5300 -0.2391 N 0 0 0 0 0 0 -0.0835 2.3179 -0.4992 C 0 0 0 0 0 0 -0.2703 3.5018 -1.2459 C 0 0 0 0 0 0 0.8196 4.3450 -1.5373 C 0 0 0 0 0 0 2.1081 4.0142 -1.0774 C 0 0 0 0 0 0 2.3053 2.8427 -0.3243 C 0 0 0 0 0 0 1.2166 1.9980 -0.0332 C 0 0 0 0 0 0 3.5443 2.5323 0.1239 F 0 0 0 0 0 0 -10.2923 -1.3151 -6.8733 H 0 0 0 0 0 0 -10.7504 -2.9530 -7.3381 H 0 0 0 0 0 0 -11.9429 -1.8830 -6.5885 H 0 0 0 0 0 0 -10.9851 -4.7459 -5.6275 H 0 0 0 0 0 0 -10.3038 -5.5617 -3.3872 H 0 0 0 0 0 0 -9.4261 -3.9841 -1.6954 H 0 0 0 0 0 0 -9.9092 -0.7242 -4.4856 H 0 0 0 0 0 0 -10.0688 -2.2934 -0.5495 H 0 0 0 0 0 0 -9.2914 -1.3943 1.3925 H 0 0 0 0 0 0 -9.4036 0.1678 0.6110 H 0 0 0 0 0 0 -6.5027 2.2170 -0.6631 H 0 0 0 0 0 0 -8.1745 1.6965 -0.5186 H 0 0 0 0 0 0 -7.3012 2.2685 0.9223 H 0 0 0 0 0 0 -2.8907 -1.0880 -0.3461 H 0 0 0 0 0 0 -2.8519 -0.7253 1.3691 H 0 0 0 0 0 0 -2.1312 1.9528 -0.4539 H 0 0 0 0 0 0 -1.2521 3.7720 -1.6079 H 0 0 0 0 0 0 0.6682 5.2460 -2.1136 H 0 0 0 0 0 0 2.9485 4.6564 -1.2964 H 0 0 0 0 0 0 1.4103 1.1151 0.5558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC01074274 > -34.3654 > 7.7869e-05 > 1 > ZINC01074274-1107 $$$$ ZINC01074630 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.7418 2.9868 -0.4879 C 0 0 0 0 0 0 1.8378 2.1040 -0.4496 C 0 0 0 0 0 0 1.6324 0.7265 -0.2050 C 0 0 0 0 0 0 0.3196 0.2450 -0.0140 C 0 0 0 0 0 0 -0.7834 1.1308 -0.0327 C 0 0 0 0 0 0 -0.5632 2.5012 -0.2828 C 0 0 0 0 0 0 -2.1248 0.6996 0.1387 N 0 0 0 0 0 0 -2.5807 -0.3494 0.8444 C 0 0 0 0 0 0 -1.8659 -1.1146 1.4875 O 0 0 0 0 0 0 -4.1023 -0.5469 0.8135 C 0 0 1 0 0 0 -4.4177 -0.3737 -0.2183 H 0 0 0 0 0 0 -4.6203 -1.9396 1.2656 C 0 0 1 0 0 0 -4.0337 -2.7783 0.8868 H 0 0 0 0 0 0 -4.6548 -1.8255 2.7869 C 0 0 0 0 0 0 -5.5319 -0.5820 2.7657 C 0 0 1 0 0 0 -5.7853 -0.1591 3.7389 H 0 0 0 0 0 0 -4.8214 0.3930 1.8179 C 0 0 2 0 0 0 -4.1606 1.0940 2.3290 H 0 0 0 0 0 0 -6.0003 1.0684 1.1467 C 0 0 0 0 0 0 -5.9428 2.1640 0.5962 O 0 0 0 0 0 0 -7.0438 0.2404 1.2117 O 0 0 0 0 0 0 -6.7431 -0.9695 1.8986 C 0 0 1 0 0 0 -7.5901 -1.3483 2.4714 H 0 0 0 0 0 0 -6.1326 -2.0348 0.9519 C 0 0 0 0 0 0 2.7839 -0.2344 -0.1900 C 0 0 0 0 0 0 2.6653 -1.3605 -0.6680 O 0 0 0 0 0 0 3.8772 0.2260 0.4411 N 0 0 0 0 0 0 5.1414 -0.3955 0.6281 C 0 0 0 0 0 0 5.9868 0.1429 1.6227 C 0 0 0 0 0 0 7.2617 -0.4103 1.8528 C 0 0 0 0 0 0 7.7059 -1.5019 1.0854 C 0 0 0 0 0 0 6.8761 -2.0389 0.0851 C 0 0 0 0 0 0 5.6005 -1.4885 -0.1479 C 0 0 0 0 0 0 8.9315 -2.0306 1.3067 F 0 0 0 0 0 0 0.9001 4.0377 -0.6829 H 0 0 0 0 0 0 2.8309 2.4894 -0.6321 H 0 0 0 0 0 0 0.1759 -0.8155 0.1428 H 0 0 0 0 0 0 -1.3927 3.1929 -0.3168 H 0 0 0 0 0 0 -2.8324 1.2972 -0.2599 H 0 0 0 0 0 0 -5.1281 -2.6789 3.2757 H 0 0 0 0 0 0 -3.6790 -1.6555 3.2445 H 0 0 0 0 0 0 -6.5085 -3.0264 1.2078 H 0 0 0 0 0 0 -6.3664 -1.8567 -0.0987 H 0 0 0 0 0 0 3.7480 1.1213 0.8826 H 0 0 0 0 0 0 5.6652 0.9799 2.2249 H 0 0 0 0 0 0 7.9037 -0.0006 2.6182 H 0 0 0 0 0 0 7.2213 -2.8744 -0.5055 H 0 0 0 0 0 0 4.9959 -1.9204 -0.9316 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC01074630 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 > 44.9166 > 6.93743e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 > ZINC01074630-1108 $$$$ ZINC01074660 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.4389 -4.0449 -5.7021 C 0 0 0 0 0 0 -8.0082 -4.6094 -4.4722 O 0 0 0 0 0 0 -8.1516 -3.8589 -3.3264 C 0 0 0 0 0 0 -7.7560 -4.4623 -2.1164 C 0 0 0 0 0 0 -7.8637 -3.7711 -0.8947 C 0 0 0 0 0 0 -8.3700 -2.4555 -0.8694 C 0 0 0 0 0 0 -8.7705 -1.8430 -2.0747 C 0 0 0 0 0 0 -8.6628 -2.5376 -3.2954 C 0 0 0 0 0 0 -8.4679 -1.6960 0.4460 C 0 0 0 0 0 0 -7.2504 -0.8820 0.7639 C 0 0 0 0 0 0 -6.1315 -0.9228 0.0257 N 0 0 0 0 0 0 -5.9587 -1.4692 -0.8029 H 0 0 0 0 0 0 -5.3163 -0.0664 0.6462 C 0 0 0 0 0 0 -5.8797 0.4910 1.7209 N 0 0 0 0 0 0 -7.1527 -0.0459 1.7990 N 0 0 0 0 0 0 -3.6928 0.2409 0.0483 S 0 0 0 0 0 0 -3.1421 1.4226 1.3302 C 0 0 0 0 0 0 -1.7144 1.9420 1.1563 C 0 0 0 0 0 0 -1.2295 2.6533 2.0316 O 0 0 0 0 0 0 -1.0703 1.5689 0.0364 N 0 0 0 0 0 0 0.2450 1.8785 -0.4089 C 0 0 0 0 0 0 0.7717 1.0887 -1.4542 C 0 0 0 0 0 0 2.0615 1.3395 -1.9617 C 0 0 0 0 0 0 2.8344 2.3898 -1.4319 C 0 0 0 0 0 0 2.3163 3.1904 -0.3978 C 0 0 0 0 0 0 1.0273 2.9400 0.1113 C 0 0 0 0 0 0 3.0585 4.2057 0.1026 F 0 0 0 0 0 0 -9.5034 -3.8075 -5.6811 H 0 0 0 0 0 0 -7.8720 -3.1461 -5.9484 H 0 0 0 0 0 0 -8.2783 -4.7652 -6.5042 H 0 0 0 0 0 0 -7.3678 -5.4706 -2.1296 H 0 0 0 0 0 0 -7.5539 -4.2573 0.0197 H 0 0 0 0 0 0 -9.1609 -0.8349 -2.0700 H 0 0 0 0 0 0 -8.9799 -2.0338 -4.1957 H 0 0 0 0 0 0 -8.6404 -2.3959 1.2645 H 0 0 0 0 0 0 -9.3331 -1.0323 0.4219 H 0 0 0 0 0 0 -3.2149 0.9478 2.3095 H 0 0 0 0 0 0 -3.8158 2.2801 1.3424 H 0 0 0 0 0 0 -1.6054 0.9356 -0.5402 H 0 0 0 0 0 0 0.1931 0.2778 -1.8733 H 0 0 0 0 0 0 2.4589 0.7269 -2.7577 H 0 0 0 0 0 0 3.8239 2.5885 -1.8165 H 0 0 0 0 0 0 0.6629 3.5842 0.8966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01074660 > -13.6177 > 0.000125077 > 1 > ZINC01074660-1109 $$$$ ZINC01074723 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4950 4.9672 1.9300 C 0 0 0 0 0 0 -4.2520 4.6292 0.5725 O 0 0 0 0 0 0 -3.1532 3.8517 0.2810 C 0 0 0 0 0 0 -2.9434 3.5267 -1.0728 C 0 0 0 0 0 0 -1.8457 2.7362 -1.4641 C 0 0 0 0 0 0 -0.9310 2.2526 -0.5034 C 0 0 0 0 0 0 -1.1379 2.5771 0.8566 C 0 0 0 0 0 0 -2.2373 3.3680 1.2472 C 0 0 0 0 0 0 0.2122 1.4346 -0.9171 C 0 0 0 0 0 0 1.1985 1.0321 -0.0995 N 0 0 0 0 0 0 1.3097 1.2204 0.8802 H 0 0 0 0 0 0 2.0107 0.3243 -0.8876 C 0 0 0 0 0 0 1.5828 0.2680 -2.1470 N 0 0 0 0 0 0 0.4074 0.9939 -2.1668 N 0 0 0 0 0 0 3.4738 -0.4164 -0.2556 S 0 0 0 0 0 0 3.9783 -1.3495 -1.7446 C 0 0 0 0 0 0 5.2515 -2.1797 -1.5793 C 0 0 0 0 0 0 5.5185 -3.0346 -2.4189 O 0 0 0 0 0 0 6.0057 -1.9140 -0.4983 N 0 0 0 0 0 0 7.2290 -2.5022 -0.0721 C 0 0 0 0 0 0 7.6171 -2.2804 1.2673 C 0 0 0 0 0 0 8.8221 -2.8164 1.7619 C 0 0 0 0 0 0 9.6549 -3.5740 0.9170 C 0 0 0 0 0 0 9.2843 -3.7921 -0.4223 C 0 0 0 0 0 0 8.0793 -3.2577 -0.9179 C 0 0 0 0 0 0 10.0924 -4.5126 -1.2347 F 0 0 0 0 0 0 -5.3958 5.5778 1.9925 H 0 0 0 0 0 0 -4.6574 4.0774 2.5396 H 0 0 0 0 0 0 -3.6731 5.5491 2.3492 H 0 0 0 0 0 0 -3.6345 3.8888 -1.8202 H 0 0 0 0 0 0 -1.7090 2.5023 -2.5106 H 0 0 0 0 0 0 -0.4612 2.2214 1.6175 H 0 0 0 0 0 0 -2.3575 3.5898 2.2963 H 0 0 0 0 0 0 3.1683 -2.0189 -2.0375 H 0 0 0 0 0 0 4.1316 -0.6558 -2.5720 H 0 0 0 0 0 0 5.5956 -1.2277 0.1183 H 0 0 0 0 0 0 6.9906 -1.7016 1.9309 H 0 0 0 0 0 0 9.1091 -2.6469 2.7894 H 0 0 0 0 0 0 10.5808 -3.9874 1.2891 H 0 0 0 0 0 0 7.8372 -3.4381 -1.9540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC01074723 > -15.8621 > 0.000111628 > 1 > ZINC01074723-1110 $$$$ ZINC01074919 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.5654 4.8953 1.9004 C 0 0 0 0 0 0 -4.2855 4.5984 0.5404 O 0 0 0 0 0 0 -3.1760 3.8339 0.2550 C 0 0 0 0 0 0 -2.9295 3.5498 -1.1017 C 0 0 0 0 0 0 -1.8186 2.7752 -1.4872 C 0 0 0 0 0 0 -0.9271 2.2667 -0.5176 C 0 0 0 0 0 0 -1.1709 2.5501 0.8455 C 0 0 0 0 0 0 -2.2835 3.3251 1.2303 C 0 0 0 0 0 0 0.2301 1.4654 -0.9250 C 0 0 0 0 0 0 1.1970 1.0434 -0.0942 N 0 0 0 0 0 0 1.2821 1.2038 0.8930 H 0 0 0 0 0 0 2.0323 0.3618 -0.8812 C 0 0 0 0 0 0 1.6371 0.3402 -2.1522 N 0 0 0 0 0 0 0.4593 1.0617 -2.1814 N 0 0 0 0 0 0 3.4823 -0.3911 -0.2335 S 0 0 0 0 0 0 4.0272 -1.2813 -1.7345 C 0 0 0 0 0 0 5.2991 -2.1114 -1.5601 C 0 0 0 0 0 0 5.5883 -2.9456 -2.4130 O 0 0 0 0 0 0 6.0280 -1.8692 -0.4564 N 0 0 0 0 0 0 7.2429 -2.4651 -0.0179 C 0 0 0 0 0 0 7.5960 -2.2853 1.3373 C 0 0 0 0 0 0 8.7909 -2.8318 1.8446 C 0 0 0 0 0 0 9.6487 -3.5577 0.9971 C 0 0 0 0 0 0 9.3131 -3.7332 -0.3579 C 0 0 0 0 0 0 8.1182 -3.1881 -0.8663 C 0 0 0 0 0 0 10.4827 -4.7027 -1.5032 Br 0 0 0 0 0 0 -5.4702 5.5004 1.9572 H 0 0 0 0 0 0 -4.7397 3.9872 2.4790 H 0 0 0 0 0 0 -3.7573 5.4675 2.3581 H 0 0 0 0 0 0 -3.6024 3.9313 -1.8561 H 0 0 0 0 0 0 -1.6535 2.5728 -2.5362 H 0 0 0 0 0 0 -0.5127 2.1745 1.6131 H 0 0 0 0 0 0 -2.4321 3.5154 2.2820 H 0 0 0 0 0 0 3.2273 -1.9450 -2.0656 H 0 0 0 0 0 0 4.1982 -0.5647 -2.5386 H 0 0 0 0 0 0 5.6013 -1.2003 0.1680 H 0 0 0 0 0 0 6.9498 -1.7314 2.0032 H 0 0 0 0 0 0 9.0507 -2.6946 2.8842 H 0 0 0 0 0 0 10.5668 -3.9783 1.3807 H 0 0 0 0 0 0 7.9017 -3.3341 -1.9136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC01074919 > -16.0814 > 0.000120764 > 1 > ZINC01074919-1111 $$$$ ZINC01075188 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5490 1.3072 -2.9656 C 0 0 0 0 0 0 -2.2115 2.5648 -3.5069 C 0 0 0 0 0 0 -1.1781 3.3432 -2.9283 C 0 0 0 0 0 0 -0.4697 2.8290 -1.8192 C 0 0 0 0 0 0 -0.8194 1.5797 -1.2737 C 0 0 0 0 0 0 -1.8544 0.8141 -1.8438 C 0 0 0 0 0 0 0.0629 0.9548 0.1559 S 0 0 0 0 0 0 -0.1580 -0.4968 0.2399 O 0 0 0 0 0 0 1.4257 1.5056 0.1424 O 0 0 0 0 0 0 -0.7755 1.6804 1.4915 N 0 0 0 0 0 0 -0.5200 3.0922 1.8428 C 0 0 0 0 0 0 -1.6669 4.0108 1.3809 C 0 0 0 0 0 0 -3.0256 3.5042 1.8790 C 0 0 0 0 0 0 -3.2366 2.0556 1.4228 C 0 0 0 0 0 0 -2.0892 1.1501 1.9044 C 0 0 0 0 0 0 -0.7963 4.6813 -3.4937 C 0 0 0 0 0 0 0.3529 5.0988 -3.3761 O 0 0 0 0 0 0 -1.8114 5.3732 -4.0306 N 0 0 0 0 0 0 -1.8309 6.6376 -4.6720 C 0 0 0 0 0 0 -0.7054 7.4780 -4.8519 C 0 0 0 0 0 0 -0.8498 8.7167 -5.5065 C 0 0 0 0 0 0 -2.1106 9.1220 -5.9838 C 0 0 0 0 0 0 -3.2326 8.2899 -5.8087 C 0 0 0 0 0 0 -3.0906 7.0506 -5.1541 C 0 0 0 0 0 0 -4.1733 6.2333 -4.9806 O 0 0 0 0 0 0 0.5186 9.7426 -5.7260 Cl 0 0 0 0 0 0 -3.3354 0.7168 -3.4140 H 0 0 0 0 0 0 -2.7460 2.9160 -4.3786 H 0 0 0 0 0 0 0.3392 3.3913 -1.3729 H 0 0 0 0 0 0 -2.1017 -0.1484 -1.4194 H 0 0 0 0 0 0 -0.4052 3.1606 2.9251 H 0 0 0 0 0 0 0.4289 3.4224 1.4180 H 0 0 0 0 0 0 -1.6788 4.0786 0.2939 H 0 0 0 0 0 0 -1.4927 5.0246 1.7434 H 0 0 0 0 0 0 -3.8271 4.1403 1.5025 H 0 0 0 0 0 0 -3.0646 3.5591 2.9677 H 0 0 0 0 0 0 -3.3100 2.0187 0.3358 H 0 0 0 0 0 0 -4.1865 1.6802 1.8052 H 0 0 0 0 0 0 -2.2207 0.1337 1.5311 H 0 0 0 0 0 0 -2.1048 1.0770 2.9924 H 0 0 0 0 0 0 -2.7201 4.9346 -4.0018 H 0 0 0 0 0 0 0.2764 7.2009 -4.5003 H 0 0 0 0 0 0 -2.2128 10.0735 -6.4850 H 0 0 0 0 0 0 -4.1928 8.6145 -6.1813 H 0 0 0 0 0 0 -4.9737 6.5941 -5.3327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC01075188 > -17.0392 > 0.000110913 > 1 > ZINC01075188-1112 $$$$ ZINC01075364 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.8999 1.2791 0.1256 C 0 0 0 0 0 0 1.5991 2.1974 0.9296 C 0 0 0 0 0 0 1.2137 3.5513 0.9531 C 0 0 0 0 0 0 0.1202 4.0060 0.1767 C 0 0 0 0 0 0 -0.5697 3.0713 -0.6337 C 0 0 0 0 0 0 -0.1837 1.7175 -0.6568 C 0 0 0 0 0 0 -0.2699 5.5012 0.1733 C 0 0 0 0 0 0 -0.1132 6.1413 1.5753 C 0 0 0 0 0 0 -1.1386 7.2794 1.6949 C 0 0 0 0 0 0 -2.1708 7.0456 0.5877 C 0 0 0 0 0 0 -1.7813 5.7196 -0.0769 C 0 0 0 0 0 0 0.5761 6.2703 -0.8895 C 0 0 0 0 0 0 0.5469 7.5006 -0.9269 O 0 0 0 0 0 0 1.3282 5.5272 -1.7229 N 0 0 0 0 0 0 2.1923 5.9270 -2.7758 C 0 0 0 0 0 0 2.0978 7.1752 -3.4354 C 0 0 0 0 0 0 2.9810 7.4949 -4.4850 C 0 0 0 0 0 0 3.9756 6.5750 -4.8911 C 0 0 0 0 0 0 4.0456 5.3183 -4.2531 C 0 0 0 0 0 0 3.1625 4.9975 -3.2041 C 0 0 0 0 0 0 4.9229 6.8968 -6.0121 C 0 0 0 0 0 0 5.3328 6.0050 -6.7509 O 0 0 0 0 0 0 5.3227 8.1770 -6.0394 N 0 0 0 0 0 0 6.1646 8.8306 -6.9691 C 0 0 0 0 0 0 6.5722 8.2858 -8.1241 N 0 0 0 0 0 0 7.3733 9.1529 -8.8555 N 0 0 0 0 0 0 7.5342 10.3203 -8.2280 C 0 0 0 0 0 0 6.7145 10.4764 -6.6834 S 0 0 0 0 0 0 1.1949 0.2395 0.1086 H 0 0 0 0 0 0 2.4335 1.8630 1.5294 H 0 0 0 0 0 0 1.7741 4.2391 1.5700 H 0 0 0 0 0 0 -1.3985 3.3812 -1.2538 H 0 0 0 0 0 0 -0.7201 1.0135 -1.2772 H 0 0 0 0 0 0 -0.3480 5.4013 2.3418 H 0 0 0 0 0 0 0.9024 6.4886 1.7716 H 0 0 0 0 0 0 -0.6529 8.2458 1.5495 H 0 0 0 0 0 0 -1.5995 7.2934 2.6832 H 0 0 0 0 0 0 -2.1158 7.8571 -0.1400 H 0 0 0 0 0 0 -3.1913 7.0233 0.9717 H 0 0 0 0 0 0 -2.0460 5.7012 -1.1353 H 0 0 0 0 0 0 -2.3499 4.9257 0.4095 H 0 0 0 0 0 0 1.3033 4.5392 -1.5102 H 0 0 0 0 0 0 1.3433 7.8978 -3.1612 H 0 0 0 0 0 0 2.8691 8.4473 -4.9821 H 0 0 0 0 0 0 4.7841 4.5951 -4.5718 H 0 0 0 0 0 0 3.2416 4.0296 -2.7301 H 0 0 0 0 0 0 4.9764 8.7448 -5.2859 H 0 0 0 0 0 0 8.1352 11.0946 -8.6812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC01075364 > 27.6746 > 9.79542e-05 > 1 > ZINC01075364-1113 $$$$ ZINC01075396 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7825 -0.8965 -0.6757 C 0 0 0 0 0 0 -2.0722 0.2371 -1.3401 C 0 0 0 0 0 0 -0.9356 0.9047 -0.9513 C 0 0 0 0 0 0 -0.6874 1.9164 -1.9456 C 0 0 0 0 0 0 0.2953 2.9193 -2.1230 C 0 0 0 0 0 0 0.2645 3.7834 -3.2384 C 0 0 0 0 0 0 -0.7549 3.6620 -4.2039 C 0 0 0 0 0 0 -1.7466 2.6757 -4.0531 C 0 0 0 0 0 0 -1.7057 1.8210 -2.9368 C 0 0 0 0 0 0 -2.5230 0.7875 -2.5283 N 0 0 0 0 0 0 -3.3402 0.4776 -3.0337 H 0 0 0 0 0 0 -3.0043 2.5159 -5.2249 Cl 0 0 0 0 0 0 -0.1201 0.6379 0.2760 C 0 0 0 0 0 0 -0.5538 1.5302 1.4443 C 0 0 0 0 0 0 0.2273 1.2228 2.6410 N 0 0 1 0 0 0 -0.0934 2.1019 4.0797 S 0 0 0 0 0 0 0.8584 1.6231 5.0909 O 0 0 0 0 0 0 -0.1369 3.5228 3.7049 O 0 0 0 0 0 0 -1.7557 1.5535 4.5265 C 0 0 0 0 0 0 -2.7673 2.5326 4.5232 C 0 0 0 0 0 0 -4.1007 2.1851 4.7973 C 0 0 0 0 0 0 -4.4500 0.8417 5.0737 C 0 0 0 0 0 0 -3.4320 -0.1456 5.0785 C 0 0 0 0 0 0 -2.0753 0.1989 4.8134 C 0 0 0 0 0 0 -1.0924 -0.8224 4.8457 C 0 0 0 0 0 0 -1.4439 -2.1566 5.1199 C 0 0 0 0 0 0 -2.7843 -2.4926 5.3693 C 0 0 0 0 0 0 -3.7709 -1.4912 5.3511 C 0 0 0 0 0 0 -5.7443 0.4397 5.3382 O 0 0 0 0 0 0 -6.7685 1.4230 5.3848 C 0 0 0 0 0 0 -2.9022 -0.7075 0.3916 H 0 0 0 0 0 0 -3.7757 -1.0504 -1.0982 H 0 0 0 0 0 0 -2.2207 -1.8238 -0.7906 H 0 0 0 0 0 0 1.0800 3.0225 -1.3874 H 0 0 0 0 0 0 1.0254 4.5431 -3.3535 H 0 0 0 0 0 0 -0.7792 4.3235 -5.0581 H 0 0 0 0 0 0 -0.2035 -0.4125 0.5568 H 0 0 0 0 0 0 0.9360 0.8065 0.0608 H 0 0 0 0 0 0 -0.4204 2.5838 1.1911 H 0 0 0 0 0 0 -1.6138 1.3847 1.6567 H 0 0 0 0 0 0 0.3176 0.2292 2.8382 H 0 0 0 0 0 0 -2.5188 3.5601 4.3005 H 0 0 0 0 0 0 -4.8380 2.9728 4.7809 H 0 0 0 0 0 0 -0.0478 -0.6098 4.6823 H 0 0 0 0 0 0 -0.6813 -2.9221 5.1481 H 0 0 0 0 0 0 -3.0567 -3.5160 5.5844 H 0 0 0 0 0 0 -4.7957 -1.7676 5.5537 H 0 0 0 0 0 0 -7.7163 0.9424 5.6270 H 0 0 0 0 0 0 -6.5719 2.1687 6.1563 H 0 0 0 0 0 0 -6.8891 1.9198 4.4212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01075396 > 9.7585 > 8.57536e-05 > 1 > 15_S_16_14_41 > 15_S_16_14_41 > ZINC01075396-1114 $$$$ ZINC01075414 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7409 2.3364 6.0196 C 0 0 0 0 0 0 -3.2424 3.2652 4.9313 C 0 0 0 0 0 0 -2.4684 4.3950 5.2650 C 0 0 0 0 0 0 -2.0139 5.2603 4.2520 C 0 0 0 0 0 0 -2.3276 4.9981 2.9052 C 0 0 0 0 0 0 -3.0951 3.8638 2.5611 C 0 0 0 0 0 0 -3.5573 3.0057 3.5812 C 0 0 0 0 0 0 -3.3965 3.5787 1.2825 N 0 0 0 0 0 0 -2.4704 3.8938 -0.1367 S 0 0 0 0 0 0 -2.5378 5.3492 -0.3375 O 0 0 0 0 0 0 -2.9965 2.9702 -1.1513 O 0 0 0 0 0 0 -0.7944 3.4174 0.3179 C 0 0 0 0 0 0 0.1906 4.4256 0.3593 C 0 0 0 0 0 0 1.5218 4.1174 0.7129 C 0 0 0 0 0 0 1.8551 2.7844 1.0454 C 0 0 0 0 0 0 0.8707 1.7767 1.0099 C 0 0 0 0 0 0 -0.4573 2.0825 0.6494 C 0 0 0 0 0 0 -1.6200 0.8024 0.6626 Cl 0 0 0 0 0 0 2.5425 5.2147 0.7798 C 0 0 0 0 0 0 2.2243 6.3522 1.1150 O 0 0 0 0 0 0 3.7783 4.8753 0.3935 N 0 0 0 0 0 0 4.9156 5.7866 0.3378 C 0 0 0 0 0 0 5.0256 6.4520 -1.0501 C 0 0 0 0 0 0 6.3617 5.9989 -1.6511 C 0 0 0 0 0 0 6.7435 4.7390 -0.8777 C 0 0 0 0 0 0 6.2240 5.0060 0.5334 C 0 0 0 0 0 0 -4.7414 2.6318 6.3365 H 0 0 0 0 0 0 -3.7828 1.3067 5.6634 H 0 0 0 0 0 0 -3.0836 2.3638 6.8892 H 0 0 0 0 0 0 -2.2256 4.6072 6.2966 H 0 0 0 0 0 0 -1.4278 6.1315 4.5064 H 0 0 0 0 0 0 -1.9808 5.6848 2.1464 H 0 0 0 0 0 0 -4.1501 2.1371 3.3330 H 0 0 0 0 0 0 -4.0575 2.8334 1.1378 H 0 0 0 0 0 0 -0.0804 5.4450 0.1204 H 0 0 0 0 0 0 2.8597 2.5276 1.3504 H 0 0 0 0 0 0 1.1294 0.7615 1.2744 H 0 0 0 0 0 0 3.9227 3.9309 0.0767 H 0 0 0 0 0 0 4.8207 6.5421 1.1217 H 0 0 0 0 0 0 4.2013 6.1555 -1.7009 H 0 0 0 0 0 0 4.9834 7.5395 -0.9717 H 0 0 0 0 0 0 7.1156 6.7701 -1.4853 H 0 0 0 0 0 0 6.3001 5.8278 -2.7265 H 0 0 0 0 0 0 7.8159 4.5409 -0.9012 H 0 0 0 0 0 0 6.2350 3.8735 -1.3048 H 0 0 0 0 0 0 6.9406 5.6371 1.0620 H 0 0 0 0 0 0 6.1087 4.0951 1.1226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01075414 > 3.51471 > 8.18469e-05 > 1 > ZINC01075414-1115 $$$$ ZINC01075572 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.3982 -0.1209 -3.6083 C 0 0 0 0 0 0 -0.3220 0.1304 -2.0931 C 0 0 0 0 0 0 0.6845 -0.8203 -1.4238 C 0 0 0 0 0 0 0.0503 1.5920 -1.8092 C 0 0 0 0 0 0 1.1301 2.0266 -2.2048 O 0 0 0 0 0 0 -0.8647 2.3172 -1.1435 N 0 0 0 0 0 0 -0.8045 3.6776 -0.7371 C 0 0 0 0 0 0 0.4076 4.3848 -0.5544 C 0 0 0 0 0 0 0.3933 5.7287 -0.1337 C 0 0 0 0 0 0 -0.8321 6.3907 0.1101 C 0 0 0 0 0 0 -2.0381 5.6738 -0.0404 C 0 0 0 0 0 0 -2.0246 4.3296 -0.4610 C 0 0 0 0 0 0 -0.8663 7.8208 0.5658 C 0 0 0 0 0 0 -1.7628 8.2422 1.2940 O 0 0 0 0 0 0 0.0823 8.6133 0.0564 N 0 0 0 0 0 0 0.0315 10.0007 0.3011 N 0 0 0 0 0 0 1.0685 10.8467 0.4864 C 0 0 0 0 0 0 0.7891 12.4762 0.6352 S 0 0 0 0 0 0 2.2611 10.1910 0.5002 N 0 0 0 0 0 0 3.5706 10.7175 0.6575 C 0 0 0 0 0 0 4.5766 10.2765 -0.2281 C 0 0 0 0 0 0 5.9026 10.7283 -0.0793 C 0 0 0 0 0 0 6.2342 11.6106 0.9665 C 0 0 0 0 0 0 5.2397 12.0356 1.8680 C 0 0 0 0 0 0 3.9140 11.5842 1.7206 C 0 0 0 0 0 0 0.5721 0.0298 -4.0845 H 0 0 0 0 0 0 -0.7180 -1.1405 -3.8235 H 0 0 0 0 0 0 -1.1071 0.5555 -4.0874 H 0 0 0 0 0 0 -1.3064 -0.0707 -1.6686 H 0 0 0 0 0 0 1.6868 -0.6905 -1.8352 H 0 0 0 0 0 0 0.7451 -0.6411 -0.3496 H 0 0 0 0 0 0 0.3992 -1.8623 -1.5686 H 0 0 0 0 0 0 -1.7318 1.8421 -0.9543 H 0 0 0 0 0 0 1.3633 3.9091 -0.7197 H 0 0 0 0 0 0 1.3366 6.2336 0.0120 H 0 0 0 0 0 0 -2.9819 6.1596 0.1670 H 0 0 0 0 0 0 -2.9643 3.8086 -0.5737 H 0 0 0 0 0 0 0.7055 8.3552 -0.6924 H 0 0 0 0 0 0 -0.9276 10.3164 0.3962 H 0 0 0 0 0 0 2.2202 9.2004 0.3392 H 0 0 0 0 0 0 4.3386 9.5999 -1.0354 H 0 0 0 0 0 0 6.6664 10.3984 -0.7684 H 0 0 0 0 0 0 7.2508 11.9593 1.0799 H 0 0 0 0 0 0 5.4916 12.7078 2.6754 H 0 0 0 0 0 0 3.1646 11.9098 2.4278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01075572 > -9.91391 > 5.56909e-05 > 1 > ZINC01075572-1116 $$$$ ZINC01075598 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8052 -3.5286 3.0834 C 0 0 0 0 0 0 2.1589 -3.4314 2.3668 C 0 0 0 0 0 0 2.0003 -3.2759 0.9249 N 0 0 0 0 0 0 1.7511 -2.1558 0.2072 C 0 0 0 0 0 0 1.6154 -2.3977 -1.1014 N 0 0 0 0 0 0 1.8000 -3.7490 -1.2588 N 0 0 0 0 0 0 2.0235 -4.2250 -0.0336 C 0 0 0 0 0 0 2.2989 -5.9280 0.3364 S 0 0 0 0 0 0 2.2066 -6.6211 -1.3525 C 0 0 0 0 0 0 2.4026 -8.1357 -1.4346 C 0 0 0 0 0 0 2.4575 -8.6683 -2.5393 O 0 0 0 0 0 0 2.5021 -8.7914 -0.2669 N 0 0 0 0 0 0 2.6904 -10.1722 0.0143 C 0 0 0 0 0 0 2.7157 -11.1917 -0.9695 C 0 0 0 0 0 0 2.9047 -12.5364 -0.5948 C 0 0 0 0 0 0 3.0678 -12.8779 0.7608 C 0 0 0 0 0 0 3.0401 -11.8709 1.7435 C 0 0 0 0 0 0 2.8516 -10.5258 1.3731 C 0 0 0 0 0 0 2.8156 -9.1835 2.7274 Br 0 0 0 0 0 0 1.5865 -0.8125 0.7595 C 0 0 0 0 0 0 2.6434 -0.2201 1.4853 C 0 0 0 0 0 0 2.4924 1.0607 2.0513 C 0 0 0 0 0 0 1.2817 1.7600 1.8906 C 0 0 0 0 0 0 0.2294 1.1843 1.1537 C 0 0 0 0 0 0 0.3790 -0.0923 0.5780 C 0 0 0 0 0 0 -0.6579 -0.6024 -0.1518 O 0 0 0 0 0 0 0.2297 -4.3843 2.7279 H 0 0 0 0 0 0 0.9426 -3.6474 4.1585 H 0 0 0 0 0 0 0.2049 -2.6316 2.9246 H 0 0 0 0 0 0 2.7563 -4.3201 2.5716 H 0 0 0 0 0 0 2.7317 -2.5942 2.7611 H 0 0 0 0 0 0 1.2359 -6.3815 -1.7880 H 0 0 0 0 0 0 2.9633 -6.1451 -1.9774 H 0 0 0 0 0 0 2.4593 -8.1916 0.5475 H 0 0 0 0 0 0 2.5906 -10.9732 -2.0189 H 0 0 0 0 0 0 2.9232 -13.3065 -1.3530 H 0 0 0 0 0 0 3.2125 -13.9102 1.0460 H 0 0 0 0 0 0 3.1631 -12.1274 2.7853 H 0 0 0 0 0 0 3.5779 -0.7482 1.6056 H 0 0 0 0 0 0 3.3046 1.5078 2.6069 H 0 0 0 0 0 0 1.1608 2.7428 2.3232 H 0 0 0 0 0 0 -0.6948 1.7280 1.0199 H 0 0 0 0 0 0 -0.3810 -1.2852 -0.7521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC01075598 > 9.21944 > 0.000115952 > 1 > ZINC01075598-1117 $$$$ ZINC01076032 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.8734 1.7829 0.8521 C 0 0 0 0 0 0 5.0311 2.9383 0.3608 C 0 0 0 0 0 0 5.6053 4.1625 -0.0096 C 0 0 0 0 0 0 4.7123 5.1519 -0.4438 C 0 0 0 0 0 0 3.3868 4.9373 -0.4965 N 0 0 0 0 0 0 2.9522 3.7406 -0.1210 C 0 0 0 0 0 0 3.7072 2.7366 0.3036 N 0 0 0 0 0 0 1.5913 3.5894 -0.1998 N 0 0 0 0 0 0 0.6528 2.5804 0.0588 C 0 0 0 0 0 0 -0.6719 2.8465 -0.1588 N 0 0 0 0 0 0 -1.2189 1.6869 0.1878 C 0 0 0 0 0 0 -0.3052 0.7998 0.5824 N 0 0 0 0 0 0 -0.4774 -0.1501 0.8839 H 0 0 0 0 0 0 0.9221 1.3549 0.5072 N 0 0 0 0 0 0 -2.6877 1.4022 0.1531 C 0 0 0 0 0 0 -3.0429 -0.3635 0.4297 S 0 0 0 0 0 0 -4.7831 -0.2650 0.6658 C 0 0 0 0 0 0 -5.4145 -1.0247 1.5651 N 0 0 0 0 0 0 -6.7792 -0.7606 1.5341 C 0 0 0 0 0 0 -7.7718 -1.3602 2.3381 C 0 0 0 0 0 0 -9.1293 -1.0045 2.2133 C 0 0 0 0 0 0 -9.5191 -0.0327 1.2720 C 0 0 0 0 0 0 -8.5525 0.5836 0.4550 C 0 0 0 0 0 0 -7.1992 0.2207 0.5884 C 0 0 0 0 0 0 -5.8002 0.8221 -0.2940 S 0 0 0 0 0 0 5.1940 6.5206 -0.8690 C 0 0 0 0 0 0 6.0798 1.8975 1.9157 H 0 0 0 0 0 0 5.3536 0.8357 0.7038 H 0 0 0 0 0 0 6.8198 1.7396 0.3141 H 0 0 0 0 0 0 6.6706 4.3314 0.0391 H 0 0 0 0 0 0 1.1608 4.4297 -0.5333 H 0 0 0 0 0 0 -3.1750 2.0008 0.9233 H 0 0 0 0 0 0 -3.0822 1.7148 -0.8139 H 0 0 0 0 0 0 -7.4715 -2.1052 3.0589 H 0 0 0 0 0 0 -9.8717 -1.4785 2.8407 H 0 0 0 0 0 0 -10.5628 0.2382 1.1778 H 0 0 0 0 0 0 -8.8426 1.3293 -0.2710 H 0 0 0 0 0 0 5.1682 7.2048 -0.0214 H 0 0 0 0 0 0 6.2148 6.4732 -1.2473 H 0 0 0 0 0 0 4.5579 6.9244 -1.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01076032 > -129.649 > 7.4601e-05 > 1 > ZINC01076032-1118 $$$$ ZINC01076329 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.0293 1.6532 -0.2702 C 0 0 0 0 0 0 0.9338 2.8644 0.0001 C 0 0 0 0 0 0 2.3061 2.4718 0.2999 N 0 0 0 0 0 0 2.9209 2.3152 1.4949 C 0 0 0 0 0 0 4.1970 1.9366 1.3960 N 0 0 0 0 0 0 4.4447 1.8367 0.0485 N 0 0 0 0 0 0 3.3019 2.1657 -0.5587 C 0 0 0 0 0 0 3.0740 2.1986 -2.3084 S 0 0 0 0 0 0 4.7583 1.7176 -2.8324 C 0 0 0 0 0 0 4.9602 1.6281 -4.3455 C 0 0 0 0 0 0 6.0952 1.4576 -4.7825 O 0 0 0 0 0 0 3.8579 1.7505 -5.1061 N 0 0 0 0 0 0 3.7067 1.7142 -6.5191 C 0 0 0 0 0 0 2.4722 2.1545 -7.0439 C 0 0 0 0 0 0 2.2366 2.1382 -8.4324 C 0 0 0 0 0 0 3.2335 1.6748 -9.3109 C 0 0 0 0 0 0 4.4642 1.2250 -8.7975 C 0 0 0 0 0 0 4.7015 1.2407 -7.4092 C 0 0 0 0 0 0 2.2555 2.5376 2.8214 C 0 0 0 0 0 0 1.4407 1.2962 3.1907 C 0 0 0 0 0 0 0.2286 1.4156 3.3575 O 0 0 0 0 0 0 2.1205 0.1435 3.3263 N 0 0 0 0 0 0 1.6599 -1.1615 3.6478 C 0 0 0 0 0 0 0.3008 -1.5244 3.8181 C 0 0 0 0 0 0 -0.0425 -2.8551 4.1297 C 0 0 0 0 0 0 0.9616 -3.8319 4.2717 C 0 0 0 0 0 0 2.3130 -3.4763 4.1006 C 0 0 0 0 0 0 2.6574 -2.1478 3.7897 C 0 0 0 0 0 0 3.9591 -1.8096 3.6260 F 0 0 0 0 0 0 -0.0188 0.9869 0.5915 H 0 0 0 0 0 0 -0.9891 1.9734 -0.4916 H 0 0 0 0 0 0 0.3839 1.0716 -1.1216 H 0 0 0 0 0 0 0.9415 3.5281 -0.8654 H 0 0 0 0 0 0 0.5323 3.4518 0.8249 H 0 0 0 0 0 0 5.4759 2.4365 -2.4350 H 0 0 0 0 0 0 5.0069 0.7473 -2.4011 H 0 0 0 0 0 0 3.0222 1.9389 -4.5719 H 0 0 0 0 0 0 1.6945 2.5142 -6.3863 H 0 0 0 0 0 0 1.2902 2.4817 -8.8239 H 0 0 0 0 0 0 3.0546 1.6617 -10.3765 H 0 0 0 0 0 0 5.2307 0.8643 -9.4679 H 0 0 0 0 0 0 5.6539 0.8778 -7.0536 H 0 0 0 0 0 0 3.0123 2.7170 3.5855 H 0 0 0 0 0 0 1.6217 3.4228 2.7890 H 0 0 0 0 0 0 3.1196 0.1941 3.1662 H 0 0 0 0 0 0 -0.4988 -0.8075 3.7142 H 0 0 0 0 0 0 -1.0811 -3.1249 4.2592 H 0 0 0 0 0 0 0.6963 -4.8519 4.5106 H 0 0 0 0 0 0 3.0897 -4.2191 4.2066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC01076329 > -3.86662 > 9.33237e-05 > 1 > ZINC01076329-1119 $$$$ ZINC01076800 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.4435 0.6748 -0.1878 C 0 0 0 0 0 0 -7.5210 0.3313 0.9865 C 0 0 0 0 0 0 -6.1828 1.0364 0.8818 C 0 0 0 0 0 0 -6.0069 2.3148 1.4480 C 0 0 0 0 0 0 -4.7631 2.9682 1.3510 C 0 0 0 0 0 0 -3.6792 2.3511 0.6889 C 0 0 0 0 0 0 -3.8641 1.0722 0.1158 C 0 0 0 0 0 0 -5.1070 0.4185 0.2137 C 0 0 0 0 0 0 -2.5091 3.0186 0.5947 N 0 0 0 0 0 0 -1.1779 2.6338 0.5805 C 0 0 0 0 0 0 -0.8072 1.3977 0.6893 N 0 0 0 0 0 0 0.5361 1.0412 0.5851 C 0 0 0 0 0 0 0.9605 -0.0936 0.7780 O 0 0 0 0 0 0 1.5434 2.1227 0.1697 C 0 0 0 0 0 0 1.1131 3.4943 0.7068 C 0 0 2 0 0 0 1.2653 3.5307 1.7871 H 0 0 0 0 0 0 -0.2985 3.6893 0.4514 N 0 0 0 0 0 0 1.9084 4.6179 0.0518 C 0 0 0 0 0 0 1.3219 5.3735 -0.7246 O 0 0 0 0 0 0 3.1924 4.7443 0.4252 N 0 0 0 0 0 0 4.1645 5.6815 -0.0238 C 0 0 0 0 0 0 4.0695 6.3774 -1.2543 C 0 0 0 0 0 0 5.0806 7.2788 -1.6412 C 0 0 0 0 0 0 6.1985 7.4904 -0.8129 C 0 0 0 0 0 0 6.3070 6.7922 0.4065 C 0 0 0 0 0 0 5.2968 5.8902 0.7937 C 0 0 0 0 0 0 7.3786 6.9793 1.2135 F 0 0 0 0 0 0 7.4277 8.5987 -1.3022 Cl 0 0 0 0 0 0 -8.6445 1.7456 -0.2299 H 0 0 0 0 0 0 -7.9947 0.3817 -1.1374 H 0 0 0 0 0 0 -9.3992 0.1585 -0.0969 H 0 0 0 0 0 0 -7.3571 -0.7464 1.0284 H 0 0 0 0 0 0 -7.9988 0.6031 1.9286 H 0 0 0 0 0 0 -6.8264 2.7974 1.9604 H 0 0 0 0 0 0 -4.6561 3.9447 1.7997 H 0 0 0 0 0 0 -3.0519 0.5773 -0.3982 H 0 0 0 0 0 0 -5.2265 -0.5609 -0.2261 H 0 0 0 0 0 0 -2.6874 3.9988 0.7180 H 0 0 0 0 0 0 2.5320 1.8497 0.5400 H 0 0 0 0 0 0 1.5999 2.1222 -0.9199 H 0 0 0 0 0 0 -0.4555 4.5476 -0.0721 H 0 0 0 0 0 0 3.4969 4.1095 1.1475 H 0 0 0 0 0 0 3.2346 6.2324 -1.9242 H 0 0 0 0 0 0 5.0009 7.8088 -2.5789 H 0 0 0 0 0 0 5.4065 5.3693 1.7332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC01076800 > 15_S_17_18_14_16 > -60.4882 > 7.34213e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC01076800-1120 $$$$ ZINC01077650 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.4580 -0.5347 -4.1042 C 0 0 0 0 0 0 4.3911 -0.4204 -3.0353 C 0 0 0 0 0 0 4.1417 0.8189 -2.4156 C 0 0 0 0 0 0 3.1539 0.9231 -1.4199 C 0 0 0 0 0 0 2.3964 -0.2057 -1.0383 C 0 0 0 0 0 0 2.6589 -1.4562 -1.6490 C 0 0 0 0 0 0 3.6529 -1.5553 -2.6456 C 0 0 0 0 0 0 1.8816 -2.7000 -1.2520 C 0 0 0 0 0 0 1.4386 -0.1130 -0.0976 N 0 0 0 0 0 0 0.4384 1.2280 0.3178 S 0 0 0 0 0 0 1.3221 2.1892 0.9935 O 0 0 0 0 0 0 -0.7070 0.6333 1.0216 O 0 0 0 0 0 0 -0.0896 1.8896 -1.2802 C 0 0 0 0 0 0 0.4997 3.0961 -1.7096 C 0 0 0 0 0 0 0.1555 3.6667 -2.9527 C 0 0 0 0 0 0 -0.7837 3.0061 -3.7763 C 0 0 0 0 0 0 -1.3788 1.8023 -3.3520 C 0 0 0 0 0 0 -1.0391 1.2311 -2.1061 C 0 0 0 0 0 0 -1.7001 -0.0754 -1.7009 C 0 0 0 0 0 0 0.8290 4.9302 -3.3995 C 0 0 0 0 0 0 2.0002 5.1481 -3.0997 O 0 0 0 0 0 0 0.0278 5.7877 -4.0534 N 0 0 0 0 0 0 0.3408 7.0510 -4.6277 C 0 0 0 0 0 0 -0.7377 7.9157 -4.9171 C 0 0 0 0 0 0 -0.5070 9.1757 -5.5030 C 0 0 0 0 0 0 0.8055 9.5787 -5.8135 C 0 0 0 0 0 0 1.8864 8.7208 -5.5410 C 0 0 0 0 0 0 1.6579 7.4615 -4.9536 C 0 0 0 0 0 0 3.1463 9.1061 -5.8512 F 0 0 0 0 0 0 6.4147 -0.7992 -3.6533 H 0 0 0 0 0 0 5.1975 -1.3012 -4.8346 H 0 0 0 0 0 0 5.5788 0.4093 -4.6366 H 0 0 0 0 0 0 4.7082 1.6961 -2.6938 H 0 0 0 0 0 0 2.9975 1.8812 -0.9470 H 0 0 0 0 0 0 3.8537 -2.5074 -3.1152 H 0 0 0 0 0 0 0.8169 -2.5609 -1.4390 H 0 0 0 0 0 0 2.2091 -3.5718 -1.8188 H 0 0 0 0 0 0 2.0267 -2.9171 -0.1934 H 0 0 0 0 0 0 1.0950 -0.9826 0.2694 H 0 0 0 0 0 0 1.2309 3.5842 -1.0798 H 0 0 0 0 0 0 -1.0403 3.4030 -4.7484 H 0 0 0 0 0 0 -2.0920 1.3105 -3.9983 H 0 0 0 0 0 0 -2.4091 0.0932 -0.8897 H 0 0 0 0 0 0 -2.2456 -0.5213 -2.5327 H 0 0 0 0 0 0 -0.9601 -0.8022 -1.3686 H 0 0 0 0 0 0 -0.9373 5.5046 -4.0941 H 0 0 0 0 0 0 -1.7527 7.6259 -4.6853 H 0 0 0 0 0 0 -1.3364 9.8348 -5.7149 H 0 0 0 0 0 0 0.9893 10.5433 -6.2636 H 0 0 0 0 0 0 2.5126 6.8280 -4.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC01077650 > -2.06214 > 8.92765e-05 > 1 > ZINC01077650-1121 $$$$ ZINC01077757 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.9778 -0.0339 -3.1098 C 0 0 0 0 0 0 4.6793 0.2120 -2.3313 C 0 0 0 0 0 0 3.7599 1.2193 -3.0377 C 0 0 0 0 0 0 3.9824 -1.0627 -2.1406 N 0 0 1 0 0 0 3.4405 -1.5519 -0.5842 S 0 0 0 0 0 0 4.5348 -1.3034 0.3650 O 0 0 0 0 0 0 2.8615 -2.8924 -0.7479 O 0 0 0 0 0 0 2.1058 -0.4030 -0.2572 C 0 0 0 0 0 0 0.8016 -0.7075 -0.6896 C 0 0 0 0 0 0 -0.2451 0.2045 -0.4478 C 0 0 0 0 0 0 0.0099 1.4265 0.2138 C 0 0 0 0 0 0 1.3242 1.7132 0.6608 C 0 0 0 0 0 0 2.3699 0.7993 0.4242 C 0 0 0 0 0 0 -1.0924 2.2939 0.4352 N 0 0 0 0 0 0 -1.0942 3.6246 0.6326 C 0 0 0 0 0 0 -0.0865 4.3257 0.5836 O 0 0 0 0 0 0 -2.4244 4.2379 0.8377 C 0 0 0 0 0 0 -2.9181 5.4590 0.4377 C 0 0 0 0 0 0 -4.2722 5.6867 0.8941 C 0 0 0 0 0 0 -5.1511 6.7810 0.7121 C 0 0 0 0 0 0 -6.4519 6.7936 1.2512 C 0 0 0 0 0 0 -6.9124 5.6942 1.9964 C 0 0 0 0 0 0 -6.0713 4.5860 2.2009 C 0 0 0 0 0 0 -4.7728 4.5830 1.6571 C 0 0 0 0 0 0 -3.5636 3.3147 1.7891 S 0 0 0 0 0 0 -2.1303 6.6431 -0.5015 Cl 0 0 0 0 0 0 5.7828 -0.4451 -4.1007 H 0 0 0 0 0 0 6.5409 0.8911 -3.2379 H 0 0 0 0 0 0 6.6224 -0.7367 -2.5797 H 0 0 0 0 0 0 4.9501 0.6131 -1.3526 H 0 0 0 0 0 0 3.4676 0.8716 -4.0291 H 0 0 0 0 0 0 2.8503 1.4059 -2.4663 H 0 0 0 0 0 0 4.2620 2.1795 -3.1630 H 0 0 0 0 0 0 3.3218 -1.3198 -2.8705 H 0 0 0 0 0 0 0.6133 -1.6408 -1.2006 H 0 0 0 0 0 0 -1.2418 -0.0419 -0.7846 H 0 0 0 0 0 0 1.5518 2.6255 1.1935 H 0 0 0 0 0 0 3.3742 1.0139 0.7603 H 0 0 0 0 0 0 -2.0078 1.8746 0.4033 H 0 0 0 0 0 0 -4.8010 7.6288 0.1417 H 0 0 0 0 0 0 -7.0954 7.6484 1.0933 H 0 0 0 0 0 0 -7.9111 5.7039 2.4126 H 0 0 0 0 0 0 -6.4172 3.7388 2.7751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC01077757 > 1.76421 > 0.000122779 > 1 > 4_S_5_2_34 > 4_S_5_2_34 > ZINC01077757-1122 $$$$ ZINC01078074 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.3386 7.7511 -1.6670 C 0 0 0 0 0 0 5.3473 7.2127 -0.7261 N 0 0 0 0 0 0 5.5473 7.1196 0.5937 C 0 0 0 0 0 0 6.5464 7.4746 1.2178 O 0 0 0 0 0 0 4.3090 6.5416 1.2483 C 0 0 2 0 0 0 4.5622 5.5918 1.7227 H 0 0 0 0 0 0 3.5093 6.3609 0.0362 N 0 0 0 0 0 0 4.1199 6.7719 -1.1030 C 0 0 0 0 0 0 3.4466 6.7571 -2.6335 S 0 0 0 0 0 0 2.2549 5.6979 0.0879 N 0 0 0 0 0 0 2.1749 4.3750 0.2893 C 0 0 0 0 0 0 3.1559 3.6770 0.5393 O 0 0 0 0 0 0 0.8131 3.7716 0.1058 C 0 0 0 0 0 0 0.6881 2.4351 -0.3348 C 0 0 0 0 0 0 -0.5850 1.8523 -0.4952 C 0 0 0 0 0 0 -1.7431 2.6007 -0.2079 C 0 0 0 0 0 0 -1.6272 3.9274 0.2457 C 0 0 0 0 0 0 -0.3563 4.5081 0.4064 C 0 0 0 0 0 0 -2.7376 4.6495 0.5253 F 0 0 0 0 0 0 3.6759 7.5532 2.2329 C 0 0 0 0 0 0 2.5471 6.9275 3.0423 C 0 0 0 0 0 0 2.7877 5.9509 3.7444 O 0 0 0 0 0 0 1.3336 7.4829 2.9015 N 0 0 0 0 0 0 0.0895 7.0144 3.3922 C 0 0 0 0 0 0 -0.0467 6.2804 4.5934 C 0 0 0 0 0 0 -1.3175 5.8516 5.0170 C 0 0 0 0 0 0 -2.4546 6.1591 4.2487 C 0 0 0 0 0 0 -2.3243 6.9003 3.0591 C 0 0 0 0 0 0 -1.0495 7.3392 2.6224 C 0 0 0 0 0 0 -0.8345 8.0533 1.4591 O 0 0 0 0 0 0 -1.9529 8.3153 0.6221 C 0 0 0 0 0 0 6.5824 7.0137 -2.4332 H 0 0 0 0 0 0 5.9553 8.6440 -2.1627 H 0 0 0 0 0 0 7.2730 8.0264 -1.1749 H 0 0 0 0 0 0 1.5072 6.2481 -0.3073 H 0 0 0 0 0 0 1.5750 1.8537 -0.5500 H 0 0 0 0 0 0 -0.6722 0.8304 -0.8355 H 0 0 0 0 0 0 -2.7210 2.1586 -0.3285 H 0 0 0 0 0 0 -0.2960 5.5201 0.7721 H 0 0 0 0 0 0 4.4293 7.8811 2.9511 H 0 0 0 0 0 0 3.3393 8.4502 1.7116 H 0 0 0 0 0 0 1.2464 8.2474 2.2495 H 0 0 0 0 0 0 0.8126 6.0385 5.2019 H 0 0 0 0 0 0 -1.4172 5.2847 5.9316 H 0 0 0 0 0 0 -3.4300 5.8245 4.5717 H 0 0 0 0 0 0 -3.2208 7.1105 2.4963 H 0 0 0 0 0 0 -1.6220 8.8576 -0.2635 H 0 0 0 0 0 0 -2.4246 7.3913 0.2841 H 0 0 0 0 0 0 -2.6941 8.9348 1.1289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01078074 > 5_R_7_3_20_6 > -20.4025 > 0.000154937 > 1 > 5_R_7_3_20_6 > 5_R_7_3_20_6 > ZINC01078074-1123 $$$$ ZINC01078142 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.0329 -3.7787 1.6524 C 0 0 0 0 0 0 9.8824 -3.1147 0.4061 O 0 0 0 0 0 0 10.7013 -2.0403 0.1388 C 0 0 0 0 0 0 10.5713 -1.4396 -1.1281 C 0 0 0 0 0 0 11.3639 -0.3337 -1.4880 C 0 0 0 0 0 0 12.3002 0.1971 -0.5760 C 0 0 0 0 0 0 12.4453 -0.4074 0.6890 C 0 0 0 0 0 0 11.6518 -1.5144 1.0478 C 0 0 0 0 0 0 13.0646 1.2595 -0.8830 N 0 0 0 0 0 0 12.7398 2.5682 -1.9568 S 0 0 0 0 0 0 12.7436 1.9934 -3.3100 O 0 0 0 0 0 0 13.6913 3.6141 -1.5586 O 0 0 0 0 0 0 11.0796 3.0731 -1.5088 C 0 0 0 0 0 0 10.8635 3.7226 -0.2792 C 0 0 0 0 0 0 9.5557 4.0907 0.0946 C 0 0 0 0 0 0 8.4670 3.8290 -0.7717 C 0 0 0 0 0 0 8.6935 3.1611 -1.9948 C 0 0 0 0 0 0 10.0007 2.7898 -2.3684 C 0 0 0 0 0 0 7.1261 4.1302 -0.4085 N 0 0 0 0 0 0 6.6014 5.3120 0.0248 C 0 0 0 0 0 0 7.4473 6.7600 0.0722 S 0 0 0 0 0 0 5.3013 5.0784 0.3669 N 0 0 0 0 0 0 4.3273 5.8929 0.8314 C 0 0 0 0 0 0 4.4179 7.1008 1.0390 O 0 0 0 0 0 0 2.9822 5.1962 1.1103 C 0 0 0 0 0 0 2.5947 5.2557 2.6067 C 0 0 0 0 0 0 1.1359 5.7182 2.6587 C 0 0 0 0 0 0 0.9736 6.5827 1.4133 C 0 0 0 0 0 0 1.8127 5.8660 0.3539 C 0 0 0 0 0 0 9.3367 -4.6159 1.7003 H 0 0 0 0 0 0 11.0400 -4.1808 1.7713 H 0 0 0 0 0 0 9.8071 -3.1145 2.4877 H 0 0 0 0 0 0 9.8595 -1.8388 -1.8355 H 0 0 0 0 0 0 11.2516 0.0875 -2.4759 H 0 0 0 0 0 0 13.1611 -0.0245 1.4016 H 0 0 0 0 0 0 11.7922 -1.9418 2.0285 H 0 0 0 0 0 0 13.8392 1.4538 -0.2704 H 0 0 0 0 0 0 11.7019 3.9306 0.3692 H 0 0 0 0 0 0 9.3962 4.5820 1.0443 H 0 0 0 0 0 0 7.8724 2.9398 -2.6611 H 0 0 0 0 0 0 10.1829 2.2876 -3.3075 H 0 0 0 0 0 0 6.4794 3.3819 -0.5921 H 0 0 0 0 0 0 4.9900 4.1290 0.2843 H 0 0 0 0 0 0 3.0383 4.1532 0.7965 H 0 0 0 0 0 0 3.2141 5.9745 3.1480 H 0 0 0 0 0 0 2.7248 4.2929 3.1017 H 0 0 0 0 0 0 0.8994 6.2579 3.5768 H 0 0 0 0 0 0 0.4689 4.8568 2.5990 H 0 0 0 0 0 0 -0.0685 6.7060 1.1156 H 0 0 0 0 0 0 1.3863 7.5764 1.5986 H 0 0 0 0 0 0 1.2088 5.1010 -0.1354 H 0 0 0 0 0 0 2.1384 6.5582 -0.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01078142 > 17.9897 > 6.95186e-05 > 1 > ZINC01078142-1124 $$$$ ZINC01078166 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.3198 3.4501 -3.0606 C 0 0 0 0 0 0 -1.3644 3.2773 -1.5372 C 0 0 0 0 0 0 -2.7816 2.9735 -1.0286 C 0 0 0 0 0 0 -0.4449 2.2056 -1.1469 N 0 0 1 0 0 0 0.6860 2.4324 0.1276 S 0 0 0 0 0 0 1.4733 1.1952 0.2109 O 0 0 0 0 0 0 1.3318 3.7370 -0.0781 O 0 0 0 0 0 0 -0.3694 2.5183 1.5713 C 0 0 0 0 0 0 -0.6279 3.7606 2.1802 C 0 0 0 0 0 0 -1.4810 3.8250 3.2999 C 0 0 0 0 0 0 -2.0866 2.6530 3.8055 C 0 0 0 0 0 0 -1.8043 1.4057 3.1940 C 0 0 0 0 0 0 -0.9488 1.3402 2.0765 C 0 0 0 0 0 0 -2.9268 2.7874 4.9421 N 0 0 0 0 0 0 -3.9304 1.9895 5.3451 C 0 0 0 0 0 0 -4.2988 0.9740 4.7592 O 0 0 0 0 0 0 -4.6057 2.4522 6.6030 C 0 0 0 0 0 0 -3.8198 2.6980 7.7538 C 0 0 0 0 0 0 -4.4185 3.1144 8.9582 C 0 0 0 0 0 0 -5.8124 3.2876 9.0243 C 0 0 0 0 0 0 -6.6035 3.0447 7.8861 C 0 0 0 0 0 0 -6.0128 2.6281 6.6758 C 0 0 0 0 0 0 -7.2865 2.3512 5.0314 I 0 0 0 0 0 0 -1.6416 2.5462 -3.5788 H 0 0 0 0 0 0 -1.9663 4.2668 -3.3833 H 0 0 0 0 0 0 -0.3083 3.6831 -3.3967 H 0 0 0 0 0 0 -1.0238 4.2115 -1.0860 H 0 0 0 0 0 0 -3.1712 2.0467 -1.4512 H 0 0 0 0 0 0 -2.8111 2.8840 0.0576 H 0 0 0 0 0 0 -3.4712 3.7727 -1.3031 H 0 0 0 0 0 0 -0.8375 1.2667 -1.1409 H 0 0 0 0 0 0 -0.1719 4.6558 1.7822 H 0 0 0 0 0 0 -1.6724 4.7854 3.7565 H 0 0 0 0 0 0 -2.2283 0.4856 3.5699 H 0 0 0 0 0 0 -0.7298 0.3927 1.6058 H 0 0 0 0 0 0 -2.8196 3.6287 5.4855 H 0 0 0 0 0 0 -2.7496 2.5476 7.7237 H 0 0 0 0 0 0 -3.8101 3.2923 9.8339 H 0 0 0 0 0 0 -6.2767 3.6039 9.9475 H 0 0 0 0 0 0 -7.6739 3.1815 7.9376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 M END > ZINC01078166 > 3.5888 > 9.11168e-05 > 1 > 4_S_5_2_31 > 4_S_5_2_31 > ZINC01078166-1125 $$$$ ZINC01078551 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.0940 3.5485 -2.8243 C 0 0 0 0 0 0 -0.8515 3.3166 -1.6375 C 0 0 0 0 0 0 -2.2802 3.7939 -1.9278 C 0 0 0 0 0 0 -0.8775 1.8942 -1.2865 N 0 0 2 0 0 0 0.0837 1.3345 0.0207 S 0 0 0 0 0 0 -0.0559 -0.1274 0.0448 O 0 0 0 0 0 0 1.4026 1.9704 -0.1071 O 0 0 0 0 0 0 -0.7608 2.0220 1.4423 C 0 0 0 0 0 0 -0.1411 3.0114 2.2279 C 0 0 0 0 0 0 -0.8260 3.5565 3.3324 C 0 0 0 0 0 0 -2.1368 3.1179 3.6486 C 0 0 0 0 0 0 -2.7409 2.1154 2.8571 C 0 0 0 0 0 0 -2.0573 1.5724 1.7511 C 0 0 0 0 0 0 -2.8757 3.6085 4.7580 N 0 0 0 0 0 0 -2.7308 4.7670 5.4230 C 0 0 0 0 0 0 -1.9678 5.6732 5.0972 O 0 0 0 0 0 0 -3.6759 4.9489 6.5741 C 0 0 0 0 0 0 -4.0267 3.8682 7.4148 C 0 0 0 0 0 0 -4.9024 4.0649 8.5012 C 0 0 0 0 0 0 -5.4382 5.3490 8.7728 C 0 0 0 0 0 0 -5.0704 6.4277 7.9379 C 0 0 0 0 0 0 -4.1942 6.2298 6.8550 C 0 0 0 0 0 0 -5.7576 8.1736 8.2644 Br 0 0 0 0 0 0 -6.3022 5.6154 9.8143 O 0 0 0 0 0 0 -6.6582 4.5549 10.6881 C 0 0 0 0 0 0 1.1083 3.2208 -2.5910 H 0 0 0 0 0 0 -0.2346 3.0124 -3.7151 H 0 0 0 0 0 0 0.1482 4.6077 -3.0783 H 0 0 0 0 0 0 -0.4741 3.8820 -0.7830 H 0 0 0 0 0 0 -2.9289 3.6397 -1.0647 H 0 0 0 0 0 0 -2.2974 4.8589 -2.1623 H 0 0 0 0 0 0 -2.7180 3.2615 -2.7729 H 0 0 0 0 0 0 -0.7206 1.2864 -2.0883 H 0 0 0 0 0 0 0.8559 3.3470 1.9812 H 0 0 0 0 0 0 -0.3232 4.3062 3.9261 H 0 0 0 0 0 0 -3.7357 1.7591 3.0821 H 0 0 0 0 0 0 -2.5128 0.8125 1.1326 H 0 0 0 0 0 0 -3.6482 3.0422 5.0674 H 0 0 0 0 0 0 -3.6158 2.8827 7.2469 H 0 0 0 0 0 0 -5.1439 3.2132 9.1182 H 0 0 0 0 0 0 -3.9203 7.0721 6.2352 H 0 0 0 0 0 0 -7.3314 4.9346 11.4567 H 0 0 0 0 0 0 -7.1811 3.7586 10.1570 H 0 0 0 0 0 0 -5.7832 4.1421 11.1921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01078551 > -1.00385 > 9.46361e-05 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01078551-1126 $$$$ ZINC01078585 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.5168 0.9278 0.2778 C 0 0 0 0 0 0 2.2705 0.4260 1.0259 C 0 0 0 0 0 0 2.5946 0.1163 2.4969 C 0 0 0 0 0 0 1.1369 1.4566 0.9314 C 0 0 0 0 0 0 1.3014 2.5769 1.4091 O 0 0 0 0 0 0 0.0097 1.0407 0.3291 N 0 0 0 0 0 0 -1.1967 1.7528 0.0870 C 0 0 0 0 0 0 -1.2844 3.1654 0.0702 C 0 0 0 0 0 0 -2.5128 3.8012 -0.1961 C 0 0 0 0 0 0 -3.6763 3.0381 -0.4482 C 0 0 0 0 0 0 -3.5802 1.6302 -0.4584 C 0 0 0 0 0 0 -2.3523 0.9937 -0.1927 C 0 0 0 0 0 0 -4.9917 3.6979 -0.7481 C 0 0 0 0 0 0 -5.8425 3.1542 -1.4536 O 0 0 0 0 0 0 -5.2151 4.8709 -0.1524 N 0 0 0 0 0 0 -6.4331 5.5294 -0.3578 N 0 0 0 0 0 0 -6.6666 6.6948 0.2484 C 0 0 0 0 0 0 -5.8269 7.2382 0.9650 O 0 0 0 0 0 0 -7.9838 7.3477 -0.0520 C 0 0 0 0 0 0 -9.1456 6.5825 -0.3031 C 0 0 0 0 0 0 -10.3756 7.2179 -0.5655 C 0 0 0 0 0 0 -10.4702 8.6323 -0.5731 C 0 0 0 0 0 0 -9.3088 9.3906 -0.3061 C 0 0 0 0 0 0 -8.0815 8.7546 -0.0437 C 0 0 0 0 0 0 -9.3841 11.2936 -0.2967 Br 0 0 0 0 0 0 -11.6381 9.3220 -0.8235 O 0 0 0 0 0 0 -12.8200 8.5808 -1.0854 C 0 0 0 0 0 0 3.9123 1.8378 0.7321 H 0 0 0 0 0 0 4.3103 0.1806 0.2875 H 0 0 0 0 0 0 3.2890 1.1541 -0.7646 H 0 0 0 0 0 0 1.9445 -0.5001 0.5509 H 0 0 0 0 0 0 3.3585 -0.6569 2.5784 H 0 0 0 0 0 0 2.9628 1.0024 3.0167 H 0 0 0 0 0 0 1.7113 -0.2341 3.0324 H 0 0 0 0 0 0 0.0067 0.0727 0.0539 H 0 0 0 0 0 0 -0.4172 3.7844 0.2475 H 0 0 0 0 0 0 -2.5420 4.8810 -0.2138 H 0 0 0 0 0 0 -4.4564 1.0333 -0.6712 H 0 0 0 0 0 0 -2.3117 -0.0858 -0.2024 H 0 0 0 0 0 0 -4.6068 5.3771 0.4790 H 0 0 0 0 0 0 -7.0334 5.0236 -0.9964 H 0 0 0 0 0 0 -9.1102 5.5023 -0.2877 H 0 0 0 0 0 0 -11.2368 6.5955 -0.7539 H 0 0 0 0 0 0 -7.2085 9.3571 0.1648 H 0 0 0 0 0 0 -13.6449 9.2716 -1.2599 H 0 0 0 0 0 0 -12.7141 7.9627 -1.9779 H 0 0 0 0 0 0 -13.0923 7.9510 -0.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01078585 > -12.089 > 7.39541e-05 > 1 > ZINC01078585-1127 $$$$ ZINC01078599 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.6595 3.0207 -5.2230 C 0 0 0 0 0 0 -1.2278 3.3250 -3.8500 C 0 0 0 0 0 0 -1.1947 2.3347 -2.8452 C 0 0 0 0 0 0 -1.7238 2.6105 -1.5721 C 0 0 0 0 0 0 -2.2787 3.8707 -1.2875 C 0 0 0 0 0 0 -2.3129 4.8609 -2.2893 C 0 0 0 0 0 0 -1.7877 4.5962 -3.5810 C 0 0 0 0 0 0 -1.7862 5.5127 -4.6098 O 0 0 0 0 0 0 -2.3303 6.8104 -4.3648 C 0 0 0 0 0 0 -2.2224 7.6608 -5.6327 C 0 0 0 0 0 0 -2.5462 8.8451 -5.5931 O 0 0 0 0 0 0 -1.7598 7.0255 -6.7230 N 0 0 0 0 0 0 -1.5330 7.5038 -8.0435 C 0 0 0 0 0 0 -0.8192 6.6553 -8.9180 C 0 0 0 0 0 0 -0.5600 7.0485 -10.2455 C 0 0 0 0 0 0 -1.0182 8.2946 -10.7128 C 0 0 0 0 0 0 -1.7372 9.1451 -9.8536 C 0 0 0 0 0 0 -1.9965 8.7537 -8.5259 C 0 0 0 0 0 0 -2.1824 10.3398 -10.3081 F 0 0 0 0 0 0 -1.6465 1.3532 -0.2989 S 0 0 0 0 0 0 -2.3900 0.1706 -0.7512 O 0 0 0 0 0 0 -1.9272 1.9762 1.0024 O 0 0 0 0 0 0 0.0082 0.9135 -0.2944 N 0 0 1 0 0 0 0.9691 1.8635 0.2633 C 0 0 0 0 0 0 2.4078 1.3537 0.0695 C 0 0 0 0 0 0 3.4226 2.4280 0.4841 C 0 0 0 0 0 0 2.6618 0.0462 0.8388 C 0 0 0 0 0 0 -1.4373 3.1132 -5.9814 H 0 0 0 0 0 0 0.1417 3.7200 -5.4634 H 0 0 0 0 0 0 -0.2543 2.0097 -5.2747 H 0 0 0 0 0 0 -0.7693 1.3591 -3.0315 H 0 0 0 0 0 0 -2.6752 4.0699 -0.3023 H 0 0 0 0 0 0 -2.7490 5.8153 -2.0364 H 0 0 0 0 0 0 -3.3822 6.7423 -4.0834 H 0 0 0 0 0 0 -1.7865 7.3120 -3.5628 H 0 0 0 0 0 0 -1.5117 6.0648 -6.5344 H 0 0 0 0 0 0 -0.4593 5.6949 -8.5778 H 0 0 0 0 0 0 -0.0101 6.3948 -10.9067 H 0 0 0 0 0 0 -0.8239 8.6025 -11.7297 H 0 0 0 0 0 0 -2.5590 9.4331 -7.9046 H 0 0 0 0 0 0 0.0917 -0.0040 0.1390 H 0 0 0 0 0 0 0.8392 2.8273 -0.2316 H 0 0 0 0 0 0 0.7494 2.0210 1.3211 H 0 0 0 0 0 0 2.5602 1.1564 -0.9933 H 0 0 0 0 0 0 3.3276 2.6789 1.5412 H 0 0 0 0 0 0 4.4457 2.0912 0.3134 H 0 0 0 0 0 0 3.2824 3.3453 -0.0888 H 0 0 0 0 0 0 2.0151 -0.7591 0.4903 H 0 0 0 0 0 0 3.6903 -0.2919 0.7079 H 0 0 0 0 0 0 2.4894 0.1735 1.9082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01078599 > -10.4418 > 7.80082e-05 > 1 > 23_R_20_24_41 > 23_R_20_24_41 > ZINC01078599-1128 $$$$ ZINC01078991 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.3806 2.5455 -1.3533 C 0 0 0 0 0 0 0.7928 1.5787 -0.2306 C 0 0 0 0 0 0 0.6453 2.2381 1.1508 C 0 0 0 0 0 0 -0.0363 0.2889 -0.3014 C 0 0 0 0 0 0 -1.2560 0.3517 -0.1662 O 0 0 0 0 0 0 0.6561 -0.8426 -0.5055 N 0 0 0 0 0 0 0.2171 -2.1885 -0.6185 C 0 0 0 0 0 0 -1.1396 -2.5851 -0.6676 C 0 0 0 0 0 0 -1.4798 -3.9444 -0.7867 C 0 0 0 0 0 0 -0.4693 -4.9291 -0.8665 C 0 0 0 0 0 0 0.8828 -4.5298 -0.8122 C 0 0 0 0 0 0 1.2372 -3.1622 -0.6953 C 0 0 0 0 0 0 2.5410 -2.7051 -0.6486 O 0 0 0 0 0 0 3.5928 -3.6559 -0.7326 C 0 0 0 0 0 0 -0.7354 -6.3224 -0.9681 N 0 0 0 0 0 0 -1.8587 -6.9653 -1.3304 C 0 0 0 0 0 0 -2.9058 -6.4166 -1.6649 O 0 0 0 0 0 0 -1.7816 -8.4940 -1.3293 C 0 0 0 0 0 0 -0.4592 -8.9120 -0.9857 O 0 0 0 0 0 0 -0.1999 -10.2633 -0.9296 C 0 0 0 0 0 0 -1.1587 -11.2724 -1.2000 C 0 0 0 0 0 0 -0.8019 -12.6330 -1.1179 C 0 0 0 0 0 0 0.5097 -13.0009 -0.7665 C 0 0 0 0 0 0 1.4668 -12.0062 -0.4966 C 0 0 0 0 0 0 1.1108 -10.6461 -0.5786 C 0 0 0 0 0 0 0.9431 -14.6668 -0.6670 Cl 0 0 0 0 0 0 -0.6581 2.8614 -1.2428 H 0 0 0 0 0 0 1.0019 3.4409 -1.3509 H 0 0 0 0 0 0 0.4784 2.0779 -2.3338 H 0 0 0 0 0 0 1.8448 1.3278 -0.3730 H 0 0 0 0 0 0 0.9316 1.5523 1.9491 H 0 0 0 0 0 0 1.2750 3.1238 1.2345 H 0 0 0 0 0 0 -0.3856 2.5445 1.3356 H 0 0 0 0 0 0 1.6580 -0.7444 -0.5632 H 0 0 0 0 0 0 -1.9444 -1.8683 -0.6174 H 0 0 0 0 0 0 -2.5277 -4.2035 -0.8076 H 0 0 0 0 0 0 1.6434 -5.2920 -0.8691 H 0 0 0 0 0 0 4.5506 -3.1376 -0.6874 H 0 0 0 0 0 0 3.5610 -4.3605 0.0995 H 0 0 0 0 0 0 3.5604 -4.2048 -1.6748 H 0 0 0 0 0 0 0.0323 -6.9525 -0.7855 H 0 0 0 0 0 0 -2.5070 -8.8756 -0.6092 H 0 0 0 0 0 0 -2.0544 -8.8546 -2.3222 H 0 0 0 0 0 0 -2.1752 -11.0337 -1.4731 H 0 0 0 0 0 0 -1.5356 -13.3983 -1.3248 H 0 0 0 0 0 0 2.4738 -12.2883 -0.2266 H 0 0 0 0 0 0 1.8522 -9.8893 -0.3694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01078991 > -2.89311 > 9.0856e-05 > 1 > ZINC01078991-1129 $$$$ ZINC01079302 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.0012 0.5560 -0.1735 C 0 0 0 0 0 0 -2.3916 1.0955 1.0803 O 0 0 0 0 0 0 -2.6560 2.4455 1.1539 C 0 0 0 0 0 0 -2.5383 3.3420 0.0633 C 0 0 0 0 0 0 -2.8361 4.7078 0.2303 C 0 0 0 0 0 0 -3.2470 5.1958 1.4848 C 0 0 0 0 0 0 -3.3545 4.3166 2.5879 C 0 0 0 0 0 0 -3.0683 2.9465 2.4043 C 0 0 0 0 0 0 -3.8035 4.8063 3.9348 C 0 0 0 0 0 0 -4.4264 4.0687 4.6960 O 0 0 0 0 0 0 -3.4180 6.0577 4.2303 N 0 0 0 0 0 0 -3.6944 6.8364 5.3886 C 0 0 0 0 0 0 -3.8198 6.2424 6.6677 C 0 0 0 0 0 0 -4.0199 7.0331 7.8127 C 0 0 0 0 0 0 -4.1110 8.4404 7.6829 C 0 0 0 0 0 0 -3.9683 9.0360 6.4180 C 0 0 0 0 0 0 -3.7674 8.2509 5.2575 C 0 0 0 0 0 0 -3.6495 8.9103 3.8764 C 0 0 1 0 0 0 -4.3669 8.4044 3.2287 H 0 0 0 0 0 0 -4.0104 10.3978 3.8309 C 0 0 0 0 0 0 -2.9920 11.3814 3.8347 C 0 0 0 0 0 0 -3.3165 12.7514 3.8040 C 0 0 0 0 0 0 -4.6635 13.1547 3.7704 C 0 0 0 0 0 0 -5.6842 12.1863 3.7683 C 0 0 0 0 0 0 -5.3664 10.8142 3.7988 C 0 0 0 0 0 0 -6.6637 9.6720 3.8085 Cl 0 0 0 0 0 0 -2.3873 8.6355 3.2942 O 0 0 0 0 0 0 -4.3265 9.2480 8.7757 O 0 0 0 0 0 0 -4.8118 8.5617 9.9244 C 0 0 0 0 0 0 -3.9748 7.2938 10.1532 C 0 0 0 0 0 0 -4.1224 6.4191 9.0406 O 0 0 0 0 0 0 -1.8426 -0.5173 -0.0691 H 0 0 0 0 0 0 -1.0655 0.9949 -0.5222 H 0 0 0 0 0 0 -2.7744 0.7028 -0.9288 H 0 0 0 0 0 0 -2.2271 3.0057 -0.9135 H 0 0 0 0 0 0 -2.7532 5.3823 -0.6097 H 0 0 0 0 0 0 -3.4850 6.2455 1.5833 H 0 0 0 0 0 0 -3.1658 2.2649 3.2380 H 0 0 0 0 0 0 -2.9221 6.5395 3.4918 H 0 0 0 0 0 0 -3.7429 5.1726 6.7957 H 0 0 0 0 0 0 -4.0338 10.1118 6.3613 H 0 0 0 0 0 0 -1.9511 11.0973 3.8608 H 0 0 0 0 0 0 -2.5309 13.4942 3.8058 H 0 0 0 0 0 0 -4.9149 14.2054 3.7471 H 0 0 0 0 0 0 -6.7192 12.4952 3.7454 H 0 0 0 0 0 0 -1.7293 9.0225 3.8524 H 0 0 0 0 0 0 -4.7432 9.2241 10.7874 H 0 0 0 0 0 0 -5.8655 8.3123 9.7904 H 0 0 0 0 0 0 -2.9217 7.5434 10.2908 H 0 0 0 0 0 0 -4.3052 6.7771 11.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01079302 > 18_S_27_20_17_19 > 26.9401 > 0.00012786 > 1 > 18_S_27_20_17_19 > 18_S_27_20_17_19 > ZINC01079302-1130 $$$$ ZINC01079304 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2956 2.7414 -1.9756 C 0 0 0 0 0 0 -1.8122 3.1249 -0.7101 O 0 0 0 0 0 0 -3.1183 2.8012 -0.4152 C 0 0 0 0 0 0 -3.9780 2.0842 -1.2834 C 0 0 0 0 0 0 -5.3030 1.8032 -0.8996 C 0 0 0 0 0 0 -5.7832 2.2266 0.3538 C 0 0 0 0 0 0 -4.9328 2.9299 1.2390 C 0 0 0 0 0 0 -3.6111 3.2195 0.8365 C 0 0 0 0 0 0 -5.4217 3.4059 2.5769 C 0 0 0 0 0 0 -4.9679 4.4301 3.0837 O 0 0 0 0 0 0 -6.3218 2.5994 3.1611 N 0 0 0 0 0 0 -7.0091 2.7605 4.3964 C 0 0 0 0 0 0 -6.4016 3.3981 5.5051 C 0 0 0 0 0 0 -7.0721 3.4939 6.7370 C 0 0 0 0 0 0 -8.3556 2.9132 6.8814 C 0 0 0 0 0 0 -8.9643 2.2825 5.7827 C 0 0 0 0 0 0 -8.3100 2.2012 4.5303 C 0 0 0 0 0 0 -8.9947 1.5309 3.3313 C 0 0 2 0 0 0 -8.9367 2.2398 2.5041 H 0 0 0 0 0 0 -10.4820 1.2197 3.5204 C 0 0 0 0 0 0 -10.9027 -0.0915 3.8498 C 0 0 0 0 0 0 -12.2679 -0.3824 4.0361 C 0 0 0 0 0 0 -13.2292 0.6347 3.8965 C 0 0 0 0 0 0 -12.8230 1.9418 3.5710 C 0 0 0 0 0 0 -11.4589 2.2394 3.3832 C 0 0 0 0 0 0 -11.0200 3.8662 2.9975 Cl 0 0 0 0 0 0 -8.2515 0.4074 2.8918 O 0 0 0 0 0 0 -9.0319 2.9564 8.0791 O 0 0 0 0 0 0 -8.2246 3.2980 9.2009 C 0 0 0 0 0 0 -7.3317 4.4975 8.8479 C 0 0 0 0 0 0 -6.4558 4.1359 7.7868 O 0 0 0 0 0 0 -1.2986 1.6572 -2.0952 H 0 0 0 0 0 0 -0.2626 3.0790 -2.0592 H 0 0 0 0 0 0 -1.8584 3.1979 -2.7910 H 0 0 0 0 0 0 -3.6467 1.7437 -2.2521 H 0 0 0 0 0 0 -5.9545 1.2646 -1.5725 H 0 0 0 0 0 0 -6.8090 2.0122 0.6185 H 0 0 0 0 0 0 -2.9607 3.7727 1.4999 H 0 0 0 0 0 0 -6.6048 1.8011 2.6080 H 0 0 0 0 0 0 -5.4099 3.8198 5.4318 H 0 0 0 0 0 0 -9.9478 1.8626 5.9282 H 0 0 0 0 0 0 -10.1843 -0.8890 3.9630 H 0 0 0 0 0 0 -12.5783 -1.3874 4.2861 H 0 0 0 0 0 0 -14.2774 0.4140 4.0392 H 0 0 0 0 0 0 -13.5605 2.7244 3.4661 H 0 0 0 0 0 0 -8.2398 -0.2178 3.6014 H 0 0 0 0 0 0 -8.8738 3.5420 10.0418 H 0 0 0 0 0 0 -7.6203 2.4394 9.4971 H 0 0 0 0 0 0 -7.9344 5.3585 8.5550 H 0 0 0 0 0 0 -6.7369 4.7971 9.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01079304 > 18_R_27_20_17_19 > 26.9277 > 7.47098e-05 > 1 > 18_R_27_20_17_19 > 18_R_27_20_17_19 > ZINC01079304-1131 $$$$ ZINC01079886 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5972 1.0768 -4.1661 C 0 0 0 0 0 0 -0.3865 0.3240 -3.5975 C 0 0 0 0 0 0 0.7858 1.1850 -3.4871 N 0 0 0 0 0 0 1.6753 1.5438 -4.4422 C 0 0 0 0 0 0 2.6043 2.3943 -3.9925 N 0 0 0 0 0 0 2.3226 2.5966 -2.6643 N 0 0 0 0 0 0 1.2400 1.8611 -2.4114 C 0 0 0 0 0 0 0.4364 1.7861 -0.8413 S 0 0 0 0 0 0 1.6760 2.6776 0.1633 C 0 0 0 0 0 0 1.3382 2.7752 1.6509 C 0 0 0 0 0 0 2.2268 3.0663 2.4461 O 0 0 0 0 0 0 0.0624 2.5248 1.9944 N 0 0 0 0 0 0 -0.5546 2.5376 3.2757 C 0 0 0 0 0 0 -1.7997 1.8885 3.3984 C 0 0 0 0 0 0 -2.4818 1.8699 4.6300 C 0 0 0 0 0 0 -1.9330 2.5109 5.7682 C 0 0 0 0 0 0 -0.6907 3.1712 5.6402 C 0 0 0 0 0 0 -0.0092 3.1878 4.4078 C 0 0 0 0 0 0 0.0102 3.9770 6.9983 Cl 0 0 0 0 0 0 -2.5456 2.5339 7.0041 O 0 0 0 0 0 0 -3.7879 1.8647 7.1579 C 0 0 0 0 0 0 1.6371 1.1184 -5.8400 C 0 0 0 0 0 0 1.7229 -0.2555 -6.1558 C 0 0 0 0 0 0 1.6560 -0.6868 -7.4949 C 0 0 0 0 0 0 1.5065 0.2565 -8.5287 C 0 0 0 0 0 0 1.4376 1.6291 -8.2239 C 0 0 0 0 0 0 1.5135 2.0659 -6.8872 C 0 0 0 0 0 0 1.4691 3.4089 -6.6378 O 0 0 0 0 0 0 -1.8733 1.9201 -3.5319 H 0 0 0 0 0 0 -1.3924 1.4630 -5.1657 H 0 0 0 0 0 0 -2.4644 0.4199 -4.2386 H 0 0 0 0 0 0 -0.1486 -0.5318 -4.2267 H 0 0 0 0 0 0 -0.6269 -0.0880 -2.6174 H 0 0 0 0 0 0 2.6417 2.1801 0.0632 H 0 0 0 0 0 0 1.7975 3.6902 -0.2230 H 0 0 0 0 0 0 -0.5121 2.2294 1.2183 H 0 0 0 0 0 0 -2.2435 1.3909 2.5483 H 0 0 0 0 0 0 -3.4288 1.3555 4.6751 H 0 0 0 0 0 0 0.9307 3.7160 4.3589 H 0 0 0 0 0 0 -4.1275 1.9718 8.1881 H 0 0 0 0 0 0 -4.5551 2.2943 6.5125 H 0 0 0 0 0 0 -3.6950 0.7977 6.9515 H 0 0 0 0 0 0 1.8456 -0.9838 -5.3677 H 0 0 0 0 0 0 1.7213 -1.7397 -7.7300 H 0 0 0 0 0 0 1.4546 -0.0694 -9.5576 H 0 0 0 0 0 0 1.3363 2.3530 -9.0198 H 0 0 0 0 0 0 1.8453 3.6371 -5.7954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC01079886 > 21.5335 > 0.000135733 > 1 > ZINC01079886-1132 $$$$ ZINC01080629 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.3233 -2.2948 -0.5204 C 0 0 0 0 0 0 -1.3115 -0.9303 -0.1265 O 0 0 0 0 0 0 -0.1007 -0.2695 -0.1155 C 0 0 0 0 0 0 1.1395 -0.8558 -0.4674 C 0 0 0 0 0 0 2.3255 -0.0947 -0.4227 C 0 0 0 0 0 0 2.2920 1.2620 -0.0251 C 0 0 0 0 0 0 1.0540 1.8479 0.3196 C 0 0 0 0 0 0 -0.1248 1.0830 0.2747 C 0 0 0 0 0 0 -1.3194 1.6406 0.6108 O 0 0 0 0 0 0 3.5474 2.0733 0.0216 C 0 0 0 0 0 0 4.8129 1.4370 0.0834 N 0 0 0 0 0 0 4.8476 0.4326 0.1095 H 0 0 0 0 0 0 6.0138 2.0604 0.1353 C 0 0 0 0 0 0 7.0675 1.4327 0.1885 O 0 0 0 0 0 0 5.8716 3.5014 0.1226 C 0 0 0 0 0 0 4.6957 4.0968 0.0737 C 0 0 0 0 0 0 3.4985 3.3799 0.0229 N 0 0 0 0 0 0 4.7873 5.4842 0.1175 N 0 0 0 0 0 0 6.0803 5.9415 0.2075 C 0 0 0 0 0 0 6.6116 7.5228 0.2351 S 0 0 0 0 0 0 7.2198 4.5833 0.2385 S 0 0 0 0 0 0 3.5889 6.3347 0.1803 C 0 0 0 0 0 0 3.3163 6.9103 1.5623 C 0 0 0 0 0 0 3.1897 6.0502 2.6740 C 0 0 0 0 0 0 2.9370 6.5794 3.9543 C 0 0 0 0 0 0 2.8081 7.9708 4.1281 C 0 0 0 0 0 0 2.9290 8.8321 3.0205 C 0 0 0 0 0 0 3.1796 8.3031 1.7395 C 0 0 0 0 0 0 -2.3448 -2.6730 -0.4785 H 0 0 0 0 0 0 -0.9689 -2.4174 -1.5447 H 0 0 0 0 0 0 -0.7176 -2.9083 0.1481 H 0 0 0 0 0 0 1.2065 -1.8870 -0.7780 H 0 0 0 0 0 0 3.2533 -0.5668 -0.7094 H 0 0 0 0 0 0 0.9994 2.8840 0.6236 H 0 0 0 0 0 0 -1.9984 0.9855 0.5189 H 0 0 0 0 0 0 3.6947 7.1479 -0.5387 H 0 0 0 0 0 0 2.7062 5.7804 -0.1380 H 0 0 0 0 0 0 3.2807 4.9810 2.5459 H 0 0 0 0 0 0 2.8404 5.9179 4.8028 H 0 0 0 0 0 0 2.6159 8.3778 5.1102 H 0 0 0 0 0 0 2.8323 9.8999 3.1531 H 0 0 0 0 0 0 3.2783 8.9728 0.8971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01080629 > -3.28485 > 8.18043e-05 > 1 > ZINC01080629-1133 $$$$ ZINC01080629 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.3815 -2.2111 -0.7023 C 0 0 0 0 0 0 -1.2995 -0.9520 -0.0502 O 0 0 0 0 0 0 -0.0803 -0.3066 -0.0444 C 0 0 0 0 0 0 1.0951 -0.7999 -0.6625 C 0 0 0 0 0 0 2.2936 -0.0604 -0.6015 C 0 0 0 0 0 0 2.3354 1.1777 0.0761 C 0 0 0 0 0 0 1.1683 1.6685 0.6985 C 0 0 0 0 0 0 -0.0250 0.9284 0.6306 C 0 0 0 0 0 0 -1.1567 1.3981 1.2217 O 0 0 0 0 0 0 3.5985 1.9661 0.1329 C 0 0 0 0 0 0 4.7440 1.3326 0.2040 N 0 0 0 0 0 0 2.6232 3.8346 0.0061 H 0 0 0 0 0 0 5.9718 2.0215 0.2537 C 0 0 0 0 0 0 7.0540 1.4436 0.3322 O 0 0 0 0 0 0 5.8522 3.4729 0.2012 C 0 0 0 0 0 0 4.6900 4.0933 0.1135 C 0 0 0 0 0 0 3.5145 3.3626 0.0710 N 0 0 0 0 0 0 4.8474 5.4780 0.1124 N 0 0 0 0 0 0 6.1502 5.9012 0.2194 C 0 0 0 0 0 0 6.7217 7.4681 0.2279 S 0 0 0 0 0 0 7.2384 4.5122 0.3059 S 0 0 0 0 0 0 3.6819 6.3729 0.1061 C 0 0 0 0 0 0 3.3437 6.9653 1.4666 C 0 0 0 0 0 0 3.3290 6.1544 2.6235 C 0 0 0 0 0 0 3.0073 6.7123 3.8757 C 0 0 0 0 0 0 2.6960 8.0814 3.9785 C 0 0 0 0 0 0 2.7050 8.8924 2.8276 C 0 0 0 0 0 0 3.0254 8.3354 1.5745 C 0 0 0 0 0 0 -2.3969 -2.5974 -0.6140 H 0 0 0 0 0 0 -1.1534 -2.1251 -1.7656 H 0 0 0 0 0 0 -0.7109 -2.9409 -0.2464 H 0 0 0 0 0 0 1.1059 -1.7415 -1.1891 H 0 0 0 0 0 0 3.1847 -0.4469 -1.0764 H 0 0 0 0 0 0 1.1774 2.6018 1.2412 H 0 0 0 0 0 0 -1.8480 0.7624 1.0894 H 0 0 0 0 0 0 3.8617 7.1815 -0.6041 H 0 0 0 0 0 0 2.8020 5.8526 -0.2695 H 0 0 0 0 0 0 3.5636 5.1015 2.5627 H 0 0 0 0 0 0 2.9999 6.0899 4.7590 H 0 0 0 0 0 0 2.4516 8.5100 4.9398 H 0 0 0 0 0 0 2.4690 9.9439 2.9064 H 0 0 0 0 0 0 3.0349 8.9697 0.6996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01080629 > 16.7671 > 3.86088e-05 > 1 > ZINC01080629-1134 $$$$ ZINC01080629 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2599 -2.3193 -0.2326 C 0 0 0 0 0 0 -1.2742 -0.9001 -0.1804 O 0 0 0 0 0 0 -0.0616 -0.2428 -0.1535 C 0 0 0 0 0 0 1.2012 -0.8814 -0.1749 C 0 0 0 0 0 0 2.3847 -0.1160 -0.1440 C 0 0 0 0 0 0 2.3371 1.2985 -0.0912 C 0 0 0 0 0 0 1.0712 1.9291 -0.0698 C 0 0 0 0 0 0 -0.1067 1.1629 -0.1009 C 0 0 0 0 0 0 -1.3232 1.7715 -0.0805 O 0 0 0 0 0 0 3.5805 2.1011 -0.0580 C 0 0 0 0 0 0 4.7447 1.4417 -0.0618 N 0 0 0 0 0 0 7.7955 2.1032 0.0132 H 0 0 0 0 0 0 5.8809 2.1494 -0.0260 C 0 0 0 0 0 0 7.0739 1.4954 -0.0251 O 0 0 0 0 0 0 5.8314 3.5382 0.0112 C 0 0 0 0 0 0 4.5949 4.1516 0.0116 C 0 0 0 0 0 0 3.4614 3.4327 -0.0233 N 0 0 0 0 0 0 4.7327 5.5560 0.0608 N 0 0 0 0 0 0 6.0260 6.0053 0.0959 C 0 0 0 0 0 0 6.5724 7.5788 0.1056 S 0 0 0 0 0 0 7.1565 4.6529 0.0718 S 0 0 0 0 0 0 3.5502 6.4198 0.1759 C 0 0 0 0 0 0 3.2994 6.9147 1.5916 C 0 0 0 0 0 0 2.9744 5.9938 2.6102 C 0 0 0 0 0 0 2.7439 6.4440 3.9245 C 0 0 0 0 0 0 2.8369 7.8166 4.2254 C 0 0 0 0 0 0 3.1569 8.7388 3.2104 C 0 0 0 0 0 0 3.3848 8.2894 1.8953 C 0 0 0 0 0 0 -2.2848 -2.6898 -0.2482 H 0 0 0 0 0 0 -0.7656 -2.6802 -1.1357 H 0 0 0 0 0 0 -0.7690 -2.7457 0.6434 H 0 0 0 0 0 0 1.2917 -1.9558 -0.2149 H 0 0 0 0 0 0 3.3377 -0.6257 -0.1611 H 0 0 0 0 0 0 0.9935 3.0057 -0.0287 H 0 0 0 0 0 0 -1.9935 1.1017 -0.1055 H 0 0 0 0 0 0 3.6485 7.2692 -0.5011 H 0 0 0 0 0 0 2.6628 5.8816 -0.1593 H 0 0 0 0 0 0 2.8908 4.9401 2.3855 H 0 0 0 0 0 0 2.4923 5.7368 4.7015 H 0 0 0 0 0 0 2.6609 8.1626 5.2336 H 0 0 0 0 0 0 3.2302 9.7920 3.4400 H 0 0 0 0 0 0 3.6379 9.0038 1.1246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01080629 > -103.153 > 0.0001061 > 1 > ZINC01080629-1135 $$$$ ZINC01081720 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2145 -10.7421 -2.2810 C 0 0 0 0 0 0 0.8388 -10.1060 -1.0690 O 0 0 0 0 0 0 0.3147 -8.8310 -1.1252 C 0 0 0 0 0 0 0.1348 -8.1039 -2.3292 C 0 0 0 0 0 0 -0.3962 -6.7963 -2.3140 C 0 0 0 0 0 0 -0.7787 -6.2174 -1.0840 C 0 0 0 0 0 0 -0.6056 -6.9290 0.1152 C 0 0 0 0 0 0 -0.0585 -8.2269 0.0963 C 0 0 0 0 0 0 0.1051 -8.8978 1.2743 O 0 0 0 0 0 0 -1.1091 -6.1332 1.7699 Br 0 0 0 0 0 0 -0.5712 -6.0809 -3.5921 C 0 0 0 0 0 0 -0.2418 -4.8579 -3.8335 N 0 0 0 0 0 0 0.4394 -4.1357 -2.9060 N 0 0 0 0 0 0 0.7477 -2.8363 -3.0259 C 0 0 0 0 0 0 0.3933 -2.1272 -3.9666 O 0 0 0 0 0 0 1.4963 -2.2570 -1.8601 C 0 0 0 0 0 0 2.4705 -3.0134 -1.1659 C 0 0 0 0 0 0 3.1703 -2.4471 -0.0825 C 0 0 0 0 0 0 2.9110 -1.1203 0.3086 C 0 0 0 0 0 0 1.9552 -0.3517 -0.3864 C 0 0 0 0 0 0 1.2540 -0.9220 -1.4698 C 0 0 0 0 0 0 1.6962 1.0888 0.0221 C 0 0 0 0 0 0 2.7575 1.9708 -0.4320 N 0 0 0 0 0 0 3.3690 2.0222 -1.6680 C 0 0 0 0 0 0 4.2831 3.0367 -1.6276 C 0 0 0 0 0 0 4.1501 3.5626 -0.3127 C 0 0 0 0 0 0 3.2307 2.9274 0.3958 N 0 0 0 0 0 0 2.0028 -10.1899 -2.7942 H 0 0 0 0 0 0 1.6015 -11.7365 -2.0584 H 0 0 0 0 0 0 0.3612 -10.8636 -2.9495 H 0 0 0 0 0 0 0.4097 -8.5337 -3.2808 H 0 0 0 0 0 0 -1.2200 -5.2312 -1.0520 H 0 0 0 0 0 0 -0.1988 -8.3920 2.0144 H 0 0 0 0 0 0 -1.0152 -6.6481 -4.4114 H 0 0 0 0 0 0 0.7265 -4.6258 -2.0744 H 0 0 0 0 0 0 2.7032 -4.0249 -1.4652 H 0 0 0 0 0 0 3.9157 -3.0258 0.4442 H 0 0 0 0 0 0 3.4575 -0.6846 1.1337 H 0 0 0 0 0 0 0.5247 -0.3356 -2.0126 H 0 0 0 0 0 0 0.7516 1.4432 -0.3916 H 0 0 0 0 0 0 1.6130 1.1499 1.1084 H 0 0 0 0 0 0 3.1052 1.3351 -2.4596 H 0 0 0 0 0 0 4.9456 3.3575 -2.4171 H 0 0 0 0 0 0 4.6862 4.3824 0.1437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 M END > ZINC01081720 > 26.968 > 6.15779e-05 > 1 > ZINC01081720-1136 $$$$ ZINC01081788 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6573 -8.8640 1.8253 C 0 0 0 0 0 0 0.3255 -8.9249 1.3363 O 0 0 0 0 0 0 0.1476 -8.2588 0.1509 C 0 0 0 0 0 0 -0.3975 -6.9611 0.1812 C 0 0 0 0 0 0 -0.5949 -6.2407 -1.0105 C 0 0 0 0 0 0 -0.2431 -6.8134 -2.2545 C 0 0 0 0 0 0 0.2725 -8.1269 -2.2852 C 0 0 0 0 0 0 0.4687 -8.8500 -1.0924 C 0 0 0 0 0 0 1.1593 -10.6227 -1.1838 Br 0 0 0 0 0 0 -0.4365 -6.0952 -3.5287 C 0 0 0 0 0 0 -0.1369 -4.8644 -3.7700 N 0 0 0 0 0 0 0.5046 -4.1155 -2.8355 N 0 0 0 0 0 0 0.8328 -2.8243 -2.9871 C 0 0 0 0 0 0 0.5397 -2.1495 -3.9733 O 0 0 0 0 0 0 1.5288 -2.2063 -1.8084 C 0 0 0 0 0 0 2.4531 -2.9456 -1.0324 C 0 0 0 0 0 0 3.1077 -2.3420 0.0591 C 0 0 0 0 0 0 2.8527 -0.9951 0.3775 C 0 0 0 0 0 0 1.9462 -0.2441 -0.3980 C 0 0 0 0 0 0 1.2904 -0.8517 -1.4895 C 0 0 0 0 0 0 1.6918 1.2168 -0.0669 C 0 0 0 0 0 0 2.7873 2.0615 -0.5106 N 0 0 0 0 0 0 3.4426 2.0586 -1.7250 C 0 0 0 0 0 0 4.3771 3.0543 -1.6851 C 0 0 0 0 0 0 4.2101 3.6263 -0.3934 C 0 0 0 0 0 0 3.2528 3.0344 0.3023 N 0 0 0 0 0 0 -0.7343 -6.4083 1.3796 O 0 0 0 0 0 0 2.3674 -9.3153 1.1318 H 0 0 0 0 0 0 1.9618 -7.8326 2.0095 H 0 0 0 0 0 0 1.7245 -9.4061 2.7686 H 0 0 0 0 0 0 -1.0370 -5.2549 -0.9621 H 0 0 0 0 0 0 0.5275 -8.5914 -3.2272 H 0 0 0 0 0 0 -0.8632 -6.6715 -4.3509 H 0 0 0 0 0 0 0.7360 -4.5760 -1.9698 H 0 0 0 0 0 0 2.6812 -3.9733 -1.2743 H 0 0 0 0 0 0 3.8148 -2.9080 0.6483 H 0 0 0 0 0 0 3.3646 -0.5310 1.2093 H 0 0 0 0 0 0 0.5994 -0.2794 -2.0940 H 0 0 0 0 0 0 0.7731 1.5651 -0.5398 H 0 0 0 0 0 0 1.5596 1.3287 1.0105 H 0 0 0 0 0 0 3.1913 1.3510 -2.5026 H 0 0 0 0 0 0 5.0736 3.3347 -2.4606 H 0 0 0 0 0 0 4.7481 4.4493 0.0549 H 0 0 0 0 0 0 -0.6517 -7.0481 2.0748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01081788 > 29.975 > 0.000132465 > 1 > ZINC01081788-1137 $$$$ ZINC01081846 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7410 0.4724 0.4583 C 0 0 0 0 0 0 4.5646 1.7746 0.9975 O 0 0 0 0 0 0 3.2756 2.2251 1.1960 C 0 0 0 0 0 0 2.1069 1.4771 0.9060 C 0 0 0 0 0 0 0.8265 2.0295 1.1280 C 0 0 0 0 0 0 0.7157 3.3281 1.6757 C 0 0 0 0 0 0 1.8701 4.0751 1.9694 C 0 0 0 0 0 0 3.1391 3.5242 1.7223 C 0 0 0 0 0 0 4.2642 4.2399 1.9907 O 0 0 0 0 0 0 -0.3711 1.2289 0.8024 C 0 0 0 0 0 0 -1.3898 1.6372 0.1247 N 0 0 0 0 0 0 -1.3453 2.8619 -0.4621 N 0 0 0 0 0 0 -2.3587 3.4911 -1.0658 C 0 0 0 0 0 0 -3.4982 3.0426 -1.1983 O 0 0 0 0 0 0 -1.9696 4.8611 -1.5425 C 0 0 0 0 0 0 -2.9401 5.7908 -2.0128 C 0 0 0 0 0 0 -2.2093 6.9053 -2.3146 C 0 0 0 0 0 0 -0.8883 6.6204 -2.0336 N 0 0 0 0 0 0 -0.7379 5.3612 -1.5690 N 0 0 0 0 0 0 0.2785 7.4702 -2.1953 C 0 0 0 0 0 0 0.9214 7.8038 -0.8586 C 0 0 0 0 0 0 2.0184 7.0488 -0.3901 C 0 0 0 0 0 0 2.6169 7.3600 0.8464 C 0 0 0 0 0 0 2.1168 8.4232 1.6229 C 0 0 0 0 0 0 1.0200 9.1756 1.1618 C 0 0 0 0 0 0 0.4241 8.8682 -0.0765 C 0 0 0 0 0 0 0.3406 10.6095 2.2107 Br 0 0 0 0 0 0 4.3168 -0.2910 1.1120 H 0 0 0 0 0 0 4.2955 0.3876 -0.5338 H 0 0 0 0 0 0 5.8064 0.2648 0.3590 H 0 0 0 0 0 0 2.1719 0.4804 0.4970 H 0 0 0 0 0 0 -0.2555 3.7586 1.8771 H 0 0 0 0 0 0 1.7806 5.0693 2.3825 H 0 0 0 0 0 0 5.0182 3.7037 1.7829 H 0 0 0 0 0 0 -0.3868 0.2001 1.1638 H 0 0 0 0 0 0 -0.4722 3.3721 -0.4190 H 0 0 0 0 0 0 -4.0073 5.6460 -2.0992 H 0 0 0 0 0 0 -2.5169 7.8664 -2.7004 H 0 0 0 0 0 0 0.9932 6.9612 -2.8435 H 0 0 0 0 0 0 -0.0146 8.3881 -2.7058 H 0 0 0 0 0 0 2.3980 6.2212 -0.9730 H 0 0 0 0 0 0 3.4537 6.7756 1.2035 H 0 0 0 0 0 0 2.5711 8.6606 2.5735 H 0 0 0 0 0 0 -0.4186 9.4507 -0.4175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC01081846 > 28.769 > 8.28944e-05 > 1 > ZINC01081846-1138 $$$$ ZINC01085210 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.7041 -0.0954 -0.0377 C 0 0 0 0 0 0 -1.1711 0.5166 1.1548 O 0 0 0 0 0 0 -0.4381 0.3516 2.3116 C 0 0 0 0 0 0 0.7637 -0.3950 2.3776 C 0 0 0 0 0 0 1.4613 -0.5223 3.5923 C 0 0 0 0 0 0 0.9722 0.0932 4.7644 C 0 0 0 0 0 0 -0.2244 0.8370 4.7000 C 0 0 0 0 0 0 -0.9353 0.9719 3.4808 C 0 0 0 0 0 0 -2.1096 1.6861 3.3569 O 0 0 0 0 0 0 -2.6457 2.3231 4.5063 C 0 0 0 0 0 0 1.6784 -0.0215 6.0506 C 0 0 0 0 0 0 2.7718 -0.6858 6.1778 N 0 0 0 0 0 0 3.3299 -0.7180 7.4203 N 0 0 0 0 0 0 4.4703 -1.3650 7.7622 C 0 0 0 0 0 0 4.9946 -1.3350 9.3391 S 0 0 0 0 0 0 5.0247 -2.0014 6.6959 N 0 0 0 0 0 0 6.1948 -2.8014 6.6163 C 0 0 0 0 0 0 7.4275 -2.4072 7.1826 C 0 0 0 0 0 0 8.5667 -3.2189 7.0316 C 0 0 0 0 0 0 8.4880 -4.4193 6.2997 C 0 0 0 0 0 0 7.2662 -4.8150 5.7040 C 0 0 0 0 0 0 6.1286 -3.9917 5.8640 C 0 0 0 0 0 0 7.1442 -6.0722 4.9131 C 0 0 0 0 0 0 6.1033 -6.4277 4.3572 O 0 0 0 0 0 0 8.2880 -6.7788 4.8649 O 0 0 0 0 0 0 8.3170 -8.0017 4.1506 C 0 0 0 0 0 0 -0.6574 -1.1805 0.0624 H 0 0 0 0 0 0 0.2770 0.2859 -0.3241 H 0 0 0 0 0 0 -1.3944 0.1303 -0.8504 H 0 0 0 0 0 0 1.1743 -0.8823 1.5072 H 0 0 0 0 0 0 2.3757 -1.0977 3.6133 H 0 0 0 0 0 0 -0.5879 1.3028 5.6025 H 0 0 0 0 0 0 -2.8907 1.6001 5.2855 H 0 0 0 0 0 0 -1.9585 3.0701 4.9056 H 0 0 0 0 0 0 -3.5673 2.8371 4.2336 H 0 0 0 0 0 0 1.2412 0.4826 6.9147 H 0 0 0 0 0 0 2.8416 -0.2208 8.1525 H 0 0 0 0 0 0 4.4488 -1.9727 5.8675 H 0 0 0 0 0 0 7.5089 -1.4822 7.7348 H 0 0 0 0 0 0 9.5031 -2.9168 7.4776 H 0 0 0 0 0 0 9.3767 -5.0258 6.1987 H 0 0 0 0 0 0 5.1911 -4.2858 5.4130 H 0 0 0 0 0 0 8.0780 -7.8428 3.0983 H 0 0 0 0 0 0 9.3109 -8.4446 4.2117 H 0 0 0 0 0 0 7.6008 -8.7115 4.5668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01085210 > 11.9324 > 9.78757e-05 > 1 > ZINC01085210-1139 $$$$ ZINC01085214 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -13.2306 1.4553 0.3463 C 0 0 0 0 0 0 -13.2316 2.8747 0.3554 O 0 0 0 0 0 0 -12.0208 3.5353 0.3592 C 0 0 0 0 0 0 -10.7679 2.8747 0.3489 C 0 0 0 0 0 0 -9.5701 3.6121 0.3534 C 0 0 0 0 0 0 -9.6003 5.0230 0.3683 C 0 0 0 0 0 0 -10.8473 5.6819 0.3791 C 0 0 0 0 0 0 -12.0605 4.9485 0.3744 C 0 0 0 0 0 0 -13.3086 5.5373 0.3839 O 0 0 0 0 0 0 -13.3949 6.9539 0.4022 C 0 0 0 0 0 0 -8.3651 5.8231 0.3736 C 0 0 0 0 0 0 -7.1972 5.2860 0.3444 N 0 0 0 0 0 0 -6.1317 6.1351 0.3574 N 0 0 0 0 0 0 -4.8264 5.7727 0.3280 C 0 0 0 0 0 0 -3.6447 6.9411 0.3218 S 0 0 0 0 0 0 -4.6804 4.4219 0.2754 N 0 0 0 0 0 0 -3.4984 3.6375 0.2255 C 0 0 0 0 0 0 -2.4195 3.8346 1.1155 C 0 0 0 0 0 0 -1.2894 2.9959 1.0582 C 0 0 0 0 0 0 -1.2222 1.9375 0.1241 C 0 0 0 0 0 0 -2.3168 1.7309 -0.7498 C 0 0 0 0 0 0 -3.4478 2.5692 -0.6921 C 0 0 0 0 0 0 -0.0077 1.0710 0.0891 C 0 0 0 0 0 0 0.9520 1.2113 0.8490 O 0 0 0 0 0 0 -0.0684 0.1166 -0.8578 O 0 0 0 0 0 0 1.0202 -0.7771 -1.0092 C 0 0 0 0 0 0 -12.7458 1.0623 -0.5484 H 0 0 0 0 0 0 -12.7405 1.0508 1.2329 H 0 0 0 0 0 0 -14.2597 1.0962 0.3471 H 0 0 0 0 0 0 -10.6975 1.7983 0.3379 H 0 0 0 0 0 0 -8.6286 3.0820 0.3465 H 0 0 0 0 0 0 -10.8572 6.7606 0.3907 H 0 0 0 0 0 0 -12.9360 7.3932 -0.4845 H 0 0 0 0 0 0 -14.4443 7.2484 0.4090 H 0 0 0 0 0 0 -12.9308 7.3706 1.2970 H 0 0 0 0 0 0 -8.4665 6.9097 0.4033 H 0 0 0 0 0 0 -6.3371 7.1243 0.3897 H 0 0 0 0 0 0 -5.5517 3.9253 0.1636 H 0 0 0 0 0 0 -2.4497 4.6288 1.8474 H 0 0 0 0 0 0 -0.4694 3.1710 1.7407 H 0 0 0 0 0 0 -2.3023 0.9287 -1.4733 H 0 0 0 0 0 0 -4.2718 2.3929 -1.3680 H 0 0 0 0 0 0 1.1873 -1.3447 -0.0927 H 0 0 0 0 0 0 0.8138 -1.4821 -1.8142 H 0 0 0 0 0 0 1.9352 -0.2364 -1.2551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01085214 > 17.1515 > 0.000133614 > 1 > ZINC01085214-1140 $$$$ ZINC01085620 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.2317 1.5711 -0.6518 C 0 0 0 0 0 0 -0.1907 0.0576 -0.4347 C 0 0 0 0 0 0 0.3091 -0.5488 -1.6174 O 0 0 0 0 0 0 0.4323 -1.9231 -1.6467 C 0 0 0 0 0 0 0.0953 -2.7873 -0.5753 C 0 0 0 0 0 0 0.2559 -4.1861 -0.6984 C 0 0 0 0 0 0 0.7595 -4.7218 -1.9066 C 0 0 0 0 0 0 1.0964 -3.8698 -2.9746 C 0 0 0 0 0 0 0.9313 -2.4810 -2.8387 C 0 0 0 0 0 0 1.2528 -1.6463 -3.8630 O 0 0 0 0 0 0 -0.1057 -5.0505 0.4367 C 0 0 0 0 0 0 0.0018 -6.3307 0.3882 N 0 0 0 0 0 0 -0.3629 -7.0196 1.5057 N 0 0 0 0 0 0 -0.3304 -8.3659 1.6553 C 0 0 0 0 0 0 -0.8420 -9.0494 3.0813 S 0 0 0 0 0 0 0.1180 -8.9860 0.5312 N 0 0 0 0 0 0 0.2922 -10.3689 0.2614 C 0 0 0 0 0 0 0.9536 -11.2410 1.1545 C 0 0 0 0 0 0 1.1432 -12.5957 0.8180 C 0 0 0 0 0 0 0.6908 -13.0989 -0.4255 C 0 0 0 0 0 0 0.0521 -12.2146 -1.3241 C 0 0 0 0 0 0 -0.1384 -10.8601 -0.9872 C 0 0 0 0 0 0 0.8723 -14.5286 -0.8123 C 0 0 0 0 0 0 0.5003 -14.9938 -1.8912 O 0 0 0 0 0 0 1.4860 -15.2584 0.1367 O 0 0 0 0 0 0 1.7201 -16.6364 -0.0928 C 0 0 0 0 0 0 0.7632 1.9627 -0.8646 H 0 0 0 0 0 0 -0.8798 1.8284 -1.4900 H 0 0 0 0 0 0 -0.6104 2.0826 0.2332 H 0 0 0 0 0 0 0.4544 -0.1734 0.4145 H 0 0 0 0 0 0 -1.1946 -0.3082 -0.2132 H 0 0 0 0 0 0 -0.2897 -2.3909 0.3514 H 0 0 0 0 0 0 0.8929 -5.7874 -2.0257 H 0 0 0 0 0 0 1.4814 -4.2794 -3.8972 H 0 0 0 0 0 0 1.0777 -0.7545 -3.5933 H 0 0 0 0 0 0 -0.4767 -4.5673 1.3426 H 0 0 0 0 0 0 -0.6919 -6.4745 2.2906 H 0 0 0 0 0 0 0.2515 -8.3598 -0.2490 H 0 0 0 0 0 0 1.3209 -10.8786 2.1038 H 0 0 0 0 0 0 1.6421 -13.2389 1.5282 H 0 0 0 0 0 0 -0.2972 -12.5752 -2.2816 H 0 0 0 0 0 0 -0.6293 -10.2045 -1.6916 H 0 0 0 0 0 0 0.7812 -17.1687 -0.2506 H 0 0 0 0 0 0 2.3543 -16.7821 -0.9683 H 0 0 0 0 0 0 2.2214 -17.0769 0.7688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01085620 > 1.11848 > 0.000131706 > 1 > ZINC01085620-1141 $$$$ ZINC01085787 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8088 1.9606 -1.3064 C 0 0 0 0 0 0 0.0250 1.3945 -0.1356 C 0 0 0 0 0 0 -0.6531 1.7547 1.2051 C 0 0 0 0 0 0 1.4544 1.9818 -0.1786 C 0 0 0 0 0 0 1.4762 3.4288 -0.0314 N 0 0 0 0 0 0 2.6277 4.1879 -0.1667 C 0 0 0 0 0 0 3.8004 3.7561 -0.5094 N 0 0 0 0 0 0 4.9184 4.9999 -0.5663 S 0 0 0 0 0 0 5.9149 4.8572 0.5056 O 0 0 0 0 0 0 5.3375 5.2619 -1.9513 O 0 0 0 0 0 0 3.7771 6.2453 -0.0936 C 0 0 0 0 0 0 2.5410 5.6490 0.0953 C 0 0 0 0 0 0 1.4334 6.4304 0.4845 C 0 0 0 0 0 0 1.6254 7.8206 0.6710 C 0 0 0 0 0 0 2.8985 8.4119 0.4720 C 0 0 0 0 0 0 4.0022 7.6193 0.0825 C 0 0 0 0 0 0 0.1548 -0.1458 -0.2726 C 0 0 0 0 0 0 -1.1350 -0.8291 -0.3321 N 0 0 0 0 0 0 -1.7092 -1.4910 0.6811 C 0 0 0 0 0 0 -1.2072 -1.5791 1.7986 O 0 0 0 0 0 0 -3.0398 -2.1051 0.3542 C 0 0 0 0 0 0 -4.0341 -1.3035 -0.2557 C 0 0 0 0 0 0 -5.3027 -1.8349 -0.5574 C 0 0 0 0 0 0 -5.5919 -3.1760 -0.2483 C 0 0 0 0 0 0 -4.6119 -3.9814 0.3612 C 0 0 0 0 0 0 -3.3390 -3.4580 0.6663 C 0 0 0 0 0 0 -2.1786 -4.5268 1.3775 Cl 0 0 0 0 0 0 -1.8259 1.5684 -1.3079 H 0 0 0 0 0 0 -0.8925 3.0462 -1.2627 H 0 0 0 0 0 0 -0.3582 1.7097 -2.2676 H 0 0 0 0 0 0 -0.0968 1.3424 2.0484 H 0 0 0 0 0 0 -0.7339 2.8297 1.3594 H 0 0 0 0 0 0 -1.6657 1.3559 1.2661 H 0 0 0 0 0 0 2.0649 1.5462 0.6150 H 0 0 0 0 0 0 1.9421 1.7165 -1.1190 H 0 0 0 0 0 0 0.5963 3.8273 0.2552 H 0 0 0 0 0 0 0.4604 5.9896 0.6396 H 0 0 0 0 0 0 0.7918 8.4409 0.9699 H 0 0 0 0 0 0 3.0278 9.4750 0.6194 H 0 0 0 0 0 0 4.9854 8.0377 -0.0767 H 0 0 0 0 0 0 0.6962 -0.3935 -1.1867 H 0 0 0 0 0 0 0.7621 -0.5482 0.5420 H 0 0 0 0 0 0 -1.6187 -0.8375 -1.2155 H 0 0 0 0 0 0 -3.8316 -0.2658 -0.4791 H 0 0 0 0 0 0 -6.0568 -1.2124 -1.0184 H 0 0 0 0 0 0 -6.5646 -3.5881 -0.4754 H 0 0 0 0 0 0 -4.8334 -5.0124 0.5959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC01085787 > 23.5837 > 0.00010035 > 1 > ZINC01085787-1142 $$$$ ZINC01085800 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8431 4.1261 -1.3198 C 0 0 0 0 0 0 -2.6007 3.4579 -0.7681 C 0 0 0 0 0 0 -1.3246 3.8528 -1.2150 C 0 0 0 0 0 0 -0.1715 3.2278 -0.7032 C 0 0 0 0 0 0 -0.2768 2.1971 0.2555 C 0 0 0 0 0 0 -1.5620 1.8079 0.7049 C 0 0 0 0 0 0 -2.7148 2.4338 0.1925 C 0 0 0 0 0 0 0.9377 1.6284 0.7273 N 0 0 0 0 0 0 1.1568 0.5274 1.4696 C 0 0 0 0 0 0 0.2768 -0.2220 1.8857 O 0 0 0 0 0 0 2.6189 0.2053 1.7965 C 0 0 0 0 0 0 3.4911 1.1294 1.1467 O 0 0 0 0 0 0 4.8137 1.0067 1.3152 C 0 0 0 0 0 0 5.3613 0.1452 2.0026 O 0 0 0 0 0 0 5.5895 2.0739 0.5466 C 0 0 0 0 0 0 7.3929 1.9367 0.7568 S 0 0 0 0 0 0 7.8652 3.2918 -0.2505 C 0 0 0 0 0 0 9.1488 3.6112 -0.4233 N 0 0 0 0 0 0 9.9478 3.1495 -0.0272 H 0 0 0 0 0 0 9.1176 4.6778 -1.2383 C 0 0 0 0 0 0 7.8585 5.0075 -1.5589 N 0 0 0 0 0 0 7.0395 4.1011 -0.9129 N 0 0 0 0 0 0 10.3030 5.3933 -1.7184 C 0 0 0 0 0 0 11.6019 4.9818 -1.3371 C 0 0 0 0 0 0 12.7369 5.6750 -1.8029 C 0 0 0 0 0 0 12.5852 6.7857 -2.6540 C 0 0 0 0 0 0 11.2976 7.2033 -3.0394 C 0 0 0 0 0 0 10.1630 6.5103 -2.5736 C 0 0 0 0 0 0 -4.6386 4.1442 -0.5742 H 0 0 0 0 0 0 -3.6353 5.1553 -1.6138 H 0 0 0 0 0 0 -4.2041 3.5845 -2.1944 H 0 0 0 0 0 0 -1.2241 4.6362 -1.9523 H 0 0 0 0 0 0 0.7960 3.5483 -1.0610 H 0 0 0 0 0 0 -1.6950 1.0352 1.4465 H 0 0 0 0 0 0 -3.6874 2.1213 0.5443 H 0 0 0 0 0 0 1.7870 2.0925 0.4437 H 0 0 0 0 0 0 2.7530 0.2475 2.8790 H 0 0 0 0 0 0 2.8342 -0.8153 1.4741 H 0 0 0 0 0 0 5.3459 1.9933 -0.5128 H 0 0 0 0 0 0 5.2642 3.0583 0.8833 H 0 0 0 0 0 0 11.7445 4.1335 -0.6858 H 0 0 0 0 0 0 13.7260 5.3551 -1.5077 H 0 0 0 0 0 0 13.4555 7.3177 -3.0115 H 0 0 0 0 0 0 11.1778 8.0557 -3.6927 H 0 0 0 0 0 0 9.1793 6.8409 -2.8768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01085800 > -25.9075 > 9.52497e-05 > 1 > ZINC01085800-1143 $$$$ ZINC01086039 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.7212 2.8302 -2.5978 C 0 0 0 0 0 0 -4.5212 2.8932 -1.4261 O 0 0 0 0 0 0 -3.9506 2.5296 -0.2270 C 0 0 0 0 0 0 -2.5997 2.1444 -0.0693 C 0 0 0 0 0 0 -2.1008 1.8014 1.2010 C 0 0 0 0 0 0 -2.9397 1.8245 2.3434 C 0 0 0 0 0 0 -4.2996 2.1904 2.1843 C 0 0 0 0 0 0 -4.7827 2.5540 0.9063 C 0 0 0 0 0 0 -5.1930 2.2301 3.3627 C 0 0 0 0 0 0 -6.3892 1.7500 3.4381 N 0 0 0 0 0 0 -6.8925 1.0184 2.4007 N 0 0 0 0 0 0 -8.1388 0.4935 2.3266 C 0 0 0 0 0 0 -8.5809 -0.4026 0.9982 S 0 0 0 0 0 0 -8.8694 0.7803 3.4369 N 0 0 0 0 0 0 -10.2011 0.4186 3.7703 C 0 0 0 0 0 0 -11.2793 0.5718 2.8705 C 0 0 0 0 0 0 -12.5903 0.2424 3.2669 C 0 0 0 0 0 0 -12.8497 -0.2289 4.5764 C 0 0 0 0 0 0 -11.7694 -0.3557 5.4789 C 0 0 0 0 0 0 -10.4582 -0.0273 5.0821 C 0 0 0 0 0 0 -14.2253 -0.5898 5.0280 C 0 0 0 0 0 0 -14.4851 -0.9912 6.1639 O 0 0 0 0 0 0 -15.1547 -0.4304 4.0684 O 0 0 0 0 0 0 -16.5065 -0.7408 4.3553 C 0 0 0 0 0 0 -2.4979 1.5000 3.6114 O 0 0 0 0 0 0 -1.1486 1.0884 3.7790 C 0 0 0 0 0 0 -2.8737 3.5144 -2.5391 H 0 0 0 0 0 0 -4.3216 3.1232 -3.4590 H 0 0 0 0 0 0 -3.3578 1.8177 -2.7790 H 0 0 0 0 0 0 -1.9208 2.1111 -0.9077 H 0 0 0 0 0 0 -1.0607 1.5230 1.2693 H 0 0 0 0 0 0 -5.8092 2.8703 0.7836 H 0 0 0 0 0 0 -4.7876 2.7038 4.2576 H 0 0 0 0 0 0 -6.2649 0.8470 1.6260 H 0 0 0 0 0 0 -8.3356 1.2373 4.1620 H 0 0 0 0 0 0 -11.1098 0.9428 1.8701 H 0 0 0 0 0 0 -13.3905 0.3596 2.5508 H 0 0 0 0 0 0 -11.9440 -0.7086 6.4857 H 0 0 0 0 0 0 -9.6494 -0.1324 5.7904 H 0 0 0 0 0 0 -16.6129 -1.7896 4.6357 H 0 0 0 0 0 0 -16.8824 -0.1224 5.1715 H 0 0 0 0 0 0 -17.1245 -0.5584 3.4763 H 0 0 0 0 0 0 -0.9306 0.1887 3.2018 H 0 0 0 0 0 0 -0.4519 1.8789 3.4970 H 0 0 0 0 0 0 -0.9725 0.8550 4.8290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01086039 > 20.4511 > 0.000110263 > 1 > ZINC01086039-1144 $$$$ ZINC01086040 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.2510 1.8380 -0.3637 C 0 0 0 0 0 0 -0.9595 1.9942 0.8574 O 0 0 0 0 0 0 -2.2613 1.5483 0.9164 C 0 0 0 0 0 0 -2.9468 0.9426 -0.1594 C 0 0 0 0 0 0 -4.2787 0.5191 -0.0036 C 0 0 0 0 0 0 -4.9652 0.6853 1.2266 C 0 0 0 0 0 0 -4.2746 1.2955 2.3146 C 0 0 0 0 0 0 -2.9372 1.7155 2.1376 C 0 0 0 0 0 0 -4.8616 1.5316 3.6526 C 0 0 0 0 0 0 -6.0466 1.1661 3.9877 N 0 0 0 0 0 0 -6.4638 1.4501 5.2520 N 0 0 0 0 0 0 -7.6847 1.1514 5.7588 C 0 0 0 0 0 0 -8.0752 1.6106 7.3082 S 0 0 0 0 0 0 -8.4566 0.5045 4.8445 N 0 0 0 0 0 0 -9.7937 0.0375 4.9380 C 0 0 0 0 0 0 -10.2716 -0.6956 6.0469 C 0 0 0 0 0 0 -11.5955 -1.1768 6.0655 C 0 0 0 0 0 0 -12.4599 -0.9493 4.9677 C 0 0 0 0 0 0 -11.9668 -0.2368 3.8512 C 0 0 0 0 0 0 -10.6433 0.2453 3.8332 C 0 0 0 0 0 0 -13.8682 -1.4423 4.9559 C 0 0 0 0 0 0 -14.6396 -1.2750 4.0094 O 0 0 0 0 0 0 -14.2100 -2.0908 6.0840 O 0 0 0 0 0 0 -15.5217 -2.6088 6.2148 C 0 0 0 0 0 0 -6.2759 0.2797 1.3953 O 0 0 0 0 0 0 -6.9455 -0.3706 0.3249 C 0 0 0 0 0 0 -0.1593 0.7867 -0.6400 H 0 0 0 0 0 0 0.7568 2.2369 -0.2483 H 0 0 0 0 0 0 -0.7307 2.3856 -1.1760 H 0 0 0 0 0 0 -2.4745 0.7911 -1.1179 H 0 0 0 0 0 0 -4.7541 0.0655 -0.8589 H 0 0 0 0 0 0 -2.4020 2.1795 2.9534 H 0 0 0 0 0 0 -4.2367 2.0458 4.3848 H 0 0 0 0 0 0 -5.8129 1.9388 5.8507 H 0 0 0 0 0 0 -8.0247 0.4456 3.9320 H 0 0 0 0 0 0 -9.6275 -0.8965 6.8906 H 0 0 0 0 0 0 -11.9332 -1.7237 6.9337 H 0 0 0 0 0 0 -12.6069 -0.0554 2.9991 H 0 0 0 0 0 0 -10.2884 0.7868 2.9684 H 0 0 0 0 0 0 -16.2626 -1.8108 6.1499 H 0 0 0 0 0 0 -15.7298 -3.3413 5.4337 H 0 0 0 0 0 0 -15.6329 -3.0997 7.1814 H 0 0 0 0 0 0 -7.9524 -0.6395 0.6446 H 0 0 0 0 0 0 -7.0407 0.2833 -0.5429 H 0 0 0 0 0 0 -6.4369 -1.2909 0.0347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01086040 > 18.8832 > 5.85276e-05 > 1 > ZINC01086040-1145 $$$$ ZINC01086626 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1211 -1.5848 0.6679 C 0 0 0 0 0 0 -0.9587 -0.5484 0.9850 C 0 0 0 0 0 0 -0.6232 0.6794 0.3488 O 0 0 0 0 0 0 -1.5884 1.6670 0.2866 C 0 0 0 0 0 0 -2.7125 1.6770 1.1530 C 0 0 0 0 0 0 -3.6919 2.6822 1.0570 C 0 0 0 0 0 0 -3.5676 3.6943 0.0918 C 0 0 0 0 0 0 -2.4543 3.7041 -0.7667 C 0 0 0 0 0 0 -1.4510 2.7130 -0.6707 C 0 0 0 0 0 0 -0.2891 2.7880 -1.6278 C 0 0 0 0 0 0 -0.4720 3.1881 -2.7780 O 0 0 0 0 0 0 0.8980 2.4843 -1.0805 N 0 0 0 0 0 0 2.1171 2.4688 -1.6453 C 0 0 0 0 0 0 2.3636 2.7270 -2.8211 O 0 0 0 0 0 0 3.2863 2.1451 -0.7137 C 0 0 0 0 0 0 3.0470 0.9039 0.1779 C 0 0 1 0 0 0 2.3115 0.2552 -0.3010 H 0 0 0 0 0 0 4.3238 0.0581 0.2768 C 0 0 0 0 0 0 4.5955 -0.7290 -0.6224 O 0 0 0 0 0 0 5.1524 0.1961 1.3214 N 0 0 0 0 0 0 5.0067 1.0535 2.4421 C 0 0 0 0 0 0 6.1313 1.2723 3.2656 C 0 0 0 0 0 0 6.0303 2.1004 4.4009 C 0 0 0 0 0 0 4.8020 2.7080 4.7257 C 0 0 0 0 0 0 3.6725 2.4862 3.9148 C 0 0 0 0 0 0 3.7747 1.6638 2.7771 C 0 0 0 0 0 0 2.3499 1.3802 1.7890 S 0 0 0 0 0 0 -0.1377 -2.5557 1.0905 H 0 0 0 0 0 0 0.2404 -1.7104 -0.4086 H 0 0 0 0 0 0 1.0842 -1.2925 1.0841 H 0 0 0 0 0 0 -1.0248 -0.4100 2.0651 H 0 0 0 0 0 0 -1.9231 -0.9134 0.6271 H 0 0 0 0 0 0 -2.8502 0.9183 1.9078 H 0 0 0 0 0 0 -4.5440 2.6721 1.7213 H 0 0 0 0 0 0 -4.3235 4.4622 0.0075 H 0 0 0 0 0 0 -2.3655 4.4842 -1.5107 H 0 0 0 0 0 0 0.8325 2.1924 -0.1167 H 0 0 0 0 0 0 4.1625 1.9985 -1.3491 H 0 0 0 0 0 0 3.5097 3.0234 -0.1081 H 0 0 0 0 0 0 5.9913 -0.3588 1.2693 H 0 0 0 0 0 0 7.0805 0.8112 3.0333 H 0 0 0 0 0 0 6.8964 2.2677 5.0258 H 0 0 0 0 0 0 4.7243 3.3405 5.5986 H 0 0 0 0 0 0 2.7277 2.9454 4.1671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01086626 > 16_S_27_18_15_17 > -10.1997 > 7.68795e-05 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC01086626-1146 $$$$ ZINC01086627 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.4482 -2.1349 -1.1504 C 0 0 0 0 0 0 5.5506 -0.9437 -0.1969 C 0 0 0 0 0 0 4.3867 -0.1477 -0.3611 O 0 0 0 0 0 0 4.3184 1.0734 0.2778 C 0 0 0 0 0 0 5.2198 1.4537 1.3053 C 0 0 0 0 0 0 5.0893 2.6946 1.9561 C 0 0 0 0 0 0 4.0573 3.5759 1.5927 C 0 0 0 0 0 0 3.1558 3.2123 0.5763 C 0 0 0 0 0 0 3.2762 1.9670 -0.0841 C 0 0 0 0 0 0 2.3002 1.6240 -1.1749 C 0 0 0 0 0 0 2.6911 1.3187 -2.3005 O 0 0 0 0 0 0 1.0236 1.7061 -0.7691 N 0 0 0 0 0 0 -0.1051 1.4665 -1.4559 C 0 0 0 0 0 0 -0.1746 1.1429 -2.6386 O 0 0 0 0 0 0 -1.4000 1.6663 -0.6696 C 0 0 0 0 0 0 -1.5129 0.7194 0.5476 C 0 0 2 0 0 0 -0.9768 -0.2066 0.3289 H 0 0 0 0 0 0 -2.9749 0.3034 0.7641 C 0 0 0 0 0 0 -3.4584 -0.5828 0.0695 O 0 0 0 0 0 0 -3.7337 0.9250 1.6776 N 0 0 0 0 0 0 -3.3647 1.9819 2.5484 C 0 0 0 0 0 0 -4.3910 2.6899 3.2088 C 0 0 0 0 0 0 -4.0746 3.7352 4.0987 C 0 0 0 0 0 0 -2.7293 4.0736 4.3416 C 0 0 0 0 0 0 -1.6990 3.3653 3.6941 C 0 0 0 0 0 0 -2.0153 2.3252 2.7997 C 0 0 0 0 0 0 -0.7150 1.4394 2.0174 S 0 0 0 0 0 0 4.5642 -2.7343 -0.9322 H 0 0 0 0 0 0 5.3743 -1.7975 -2.1848 H 0 0 0 0 0 0 6.3225 -2.7803 -1.0683 H 0 0 0 0 0 0 6.4470 -0.3653 -0.4269 H 0 0 0 0 0 0 5.6250 -1.3016 0.8308 H 0 0 0 0 0 0 6.0208 0.8033 1.6210 H 0 0 0 0 0 0 5.7854 2.9696 2.7354 H 0 0 0 0 0 0 3.9633 4.5324 2.0872 H 0 0 0 0 0 0 2.3795 3.9072 0.2892 H 0 0 0 0 0 0 0.9134 1.9370 0.2044 H 0 0 0 0 0 0 -1.4852 2.7093 -0.3644 H 0 0 0 0 0 0 -2.2236 1.4949 -1.3664 H 0 0 0 0 0 0 -4.6913 0.6143 1.7075 H 0 0 0 0 0 0 -5.4284 2.4403 3.0379 H 0 0 0 0 0 0 -4.8655 4.2758 4.5994 H 0 0 0 0 0 0 -2.4872 4.8721 5.0285 H 0 0 0 0 0 0 -0.6666 3.6176 3.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01086627 > 16_R_27_18_15_17 > -3.70205 > 0.000182135 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC01086627-1147 $$$$ ZINC01086707 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.9061 5.9383 -3.1536 C 0 0 0 0 0 0 1.7026 5.4598 -2.3400 C 0 0 0 0 0 0 1.9039 4.0937 -2.0121 O 0 0 0 0 0 0 1.0163 3.4893 -1.1455 C 0 0 0 0 0 0 -0.2187 4.0677 -0.7605 C 0 0 0 0 0 0 -1.0792 3.4122 0.1454 C 0 0 0 0 0 0 -0.7088 2.1493 0.6440 C 0 0 0 0 0 0 0.5080 1.5575 0.2597 C 0 0 0 0 0 0 1.3801 2.2227 -0.6364 C 0 0 0 0 0 0 2.5883 1.7069 -1.0557 O 0 0 0 0 0 0 3.0278 0.4661 -0.5214 C 0 0 0 0 0 0 4.3931 0.0604 -1.0509 C 0 0 0 0 0 0 5.2213 0.9941 -1.7125 C 0 0 0 0 0 0 6.4897 0.6059 -2.1879 C 0 0 0 0 0 0 6.9386 -0.7151 -2.0011 C 0 0 0 0 0 0 6.1194 -1.6482 -1.3374 C 0 0 0 0 0 0 4.8506 -1.2610 -0.8618 C 0 0 0 0 0 0 8.4912 -1.1903 -2.5824 Cl 0 0 0 0 0 0 -2.3755 3.9820 0.5549 C 0 0 0 0 0 0 -2.6938 5.2240 1.0043 C 0 0 0 0 0 0 -1.7164 6.2926 1.3078 C 0 0 0 0 0 0 -0.4948 6.1959 1.2172 O 0 0 0 0 0 0 -2.2180 7.4659 1.7252 N 0 0 0 0 0 0 -3.5079 7.7617 1.9240 C 0 0 0 0 0 0 -3.8628 8.8680 2.3099 O 0 0 0 0 0 0 -4.3899 6.7845 1.6837 N 0 0 0 0 0 0 -4.1117 5.5441 1.2545 C 0 0 0 0 0 0 -5.0430 4.7564 1.0866 O 0 0 0 0 0 0 3.0142 5.3552 -4.0683 H 0 0 0 0 0 0 2.7986 6.9865 -3.4323 H 0 0 0 0 0 0 3.8276 5.8352 -2.5802 H 0 0 0 0 0 0 0.7921 5.5782 -2.9289 H 0 0 0 0 0 0 1.6078 6.0623 -1.4347 H 0 0 0 0 0 0 -0.5224 5.0244 -1.1535 H 0 0 0 0 0 0 -1.3591 1.6245 1.3290 H 0 0 0 0 0 0 0.7493 0.5892 0.6687 H 0 0 0 0 0 0 3.0929 0.5283 0.5660 H 0 0 0 0 0 0 2.3136 -0.3184 -0.7763 H 0 0 0 0 0 0 4.8862 2.0114 -1.8597 H 0 0 0 0 0 0 7.1187 1.3220 -2.6958 H 0 0 0 0 0 0 6.4670 -2.6607 -1.1939 H 0 0 0 0 0 0 4.2285 -1.9820 -0.3519 H 0 0 0 0 0 0 -3.1943 3.2944 0.3920 H 0 0 0 0 0 0 -1.5504 8.1949 1.9221 H 0 0 0 0 0 0 -5.3614 7.0015 1.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC01086707 > -34.8089 > 0.000111402 > 1 > ZINC01086707-1148 $$$$ ZINC01087504 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.6076 -3.1623 1.0920 C 0 0 0 0 0 0 -1.4430 -1.9074 1.3040 C 0 0 0 0 0 0 -1.8754 -1.6535 2.4249 O 0 0 0 0 0 0 -1.6341 -1.1368 0.2195 N 0 0 0 0 0 0 -2.3657 0.0764 0.1146 C 0 0 0 0 0 0 -2.0156 0.9620 -0.9289 C 0 0 0 0 0 0 -2.7081 2.1781 -1.0947 C 0 0 0 0 0 0 -3.7635 2.5043 -0.2226 C 0 0 0 0 0 0 -4.1372 1.6221 0.8078 C 0 0 0 0 0 0 -3.4428 0.4078 0.9743 C 0 0 0 0 0 0 -4.6167 4.0706 -0.3948 S 0 0 0 0 0 0 -3.8958 4.9144 -1.3586 O 0 0 0 0 0 0 -6.0440 3.7717 -0.5699 O 0 0 0 0 0 0 -4.4701 4.7789 1.1749 N 0 0 2 0 0 0 -3.2790 5.4612 1.7232 C 0 0 0 0 0 0 -1.9892 4.6832 1.3842 C 0 0 0 0 0 0 -3.2100 6.8799 1.1225 C 0 0 0 0 0 0 -3.4873 5.5301 3.2616 C 0 0 0 0 0 0 -2.3521 6.1623 4.0566 C 0 0 0 0 0 0 -1.3207 5.3571 4.5881 C 0 0 0 0 0 0 -0.2777 5.9407 5.3337 C 0 0 0 0 0 0 -0.2635 7.3301 5.5591 C 0 0 0 0 0 0 -1.2949 8.1359 5.0412 C 0 0 0 0 0 0 -2.3387 7.5538 4.2956 C 0 0 0 0 0 0 1.0144 8.0436 6.4712 Cl 0 0 0 0 0 0 0.4047 -2.9019 0.7835 H 0 0 0 0 0 0 -0.5428 -3.7347 2.0181 H 0 0 0 0 0 0 -1.0575 -3.8001 0.3313 H 0 0 0 0 0 0 -1.1459 -1.4301 -0.6115 H 0 0 0 0 0 0 -1.2054 0.7257 -1.6034 H 0 0 0 0 0 0 -2.4334 2.8664 -1.8812 H 0 0 0 0 0 0 -4.9574 1.8787 1.4611 H 0 0 0 0 0 0 -3.7554 -0.2598 1.7643 H 0 0 0 0 0 0 -5.0991 4.3532 1.8520 H 0 0 0 0 0 0 -1.8247 4.6161 0.3091 H 0 0 0 0 0 0 -1.1076 5.1807 1.7892 H 0 0 0 0 0 0 -2.0056 3.6714 1.7901 H 0 0 0 0 0 0 -4.1039 7.4582 1.3581 H 0 0 0 0 0 0 -2.3497 7.4340 1.4979 H 0 0 0 0 0 0 -3.1146 6.8604 0.0374 H 0 0 0 0 0 0 -4.4030 6.0798 3.4873 H 0 0 0 0 0 0 -3.6472 4.5257 3.6572 H 0 0 0 0 0 0 -1.3217 4.2891 4.4234 H 0 0 0 0 0 0 0.5126 5.3238 5.7355 H 0 0 0 0 0 0 -1.2841 9.2014 5.2184 H 0 0 0 0 0 0 -3.1266 8.1816 3.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC01087504 > -8.00963 > 4.78581e-05 > 1 > 14_S_11_15_34 > 14_S_11_15_34 > ZINC01087504-1149 $$$$ ZINC01087728 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.0263 1.9164 -2.0248 C 0 0 0 0 0 0 -7.9926 1.9350 -0.8510 C 0 0 0 0 0 0 -9.3714 1.7640 -1.0976 C 0 0 0 0 0 0 -10.2923 1.7761 -0.0345 C 0 0 0 0 0 0 -9.8373 1.9554 1.2837 C 0 0 0 0 0 0 -8.4639 2.1259 1.5394 C 0 0 0 0 0 0 -7.5292 2.1262 0.4752 C 0 0 0 0 0 0 -6.1284 2.2746 0.6713 N 0 0 0 0 0 0 -5.4419 2.7518 1.7252 C 0 0 0 0 0 0 -5.9494 3.1501 2.7699 O 0 0 0 0 0 0 -3.9166 2.7880 1.5952 C 0 0 0 0 0 0 -3.2923 2.6662 -0.1167 S 0 0 0 0 0 0 -1.5277 2.5084 0.0111 C 0 0 0 0 0 0 -0.7474 2.0601 -0.9961 C 0 0 0 0 0 0 0.7628 1.9541 -0.8351 C 0 0 2 0 0 0 1.0397 1.0094 -1.3028 H 0 0 0 0 0 0 1.1677 1.8518 0.6584 C 0 0 0 0 0 0 0.2906 2.6929 1.5965 C 0 0 0 0 0 0 0.7325 3.1082 2.6614 O 0 0 0 0 0 0 -0.9843 2.9067 1.2384 N 0 0 0 0 0 0 1.4710 3.0687 -1.5572 C 0 0 0 0 0 0 2.4992 2.9629 -2.4665 C 0 0 0 0 0 0 2.9313 4.2340 -2.9531 C 0 0 0 0 0 0 2.2398 5.2841 -2.4142 C 0 0 0 0 0 0 1.0343 4.7425 -1.2886 S 0 0 0 0 0 0 3.1095 1.6678 -2.9103 C 0 0 0 0 0 0 -1.3041 1.6132 -2.2341 C 0 0 0 0 0 0 -1.7644 1.2135 -3.2186 N 0 0 0 0 0 0 -6.3277 1.0842 -1.9335 H 0 0 0 0 0 0 -7.5536 1.8049 -2.9726 H 0 0 0 0 0 0 -6.4594 2.8470 -2.0696 H 0 0 0 0 0 0 -9.7329 1.6223 -2.1058 H 0 0 0 0 0 0 -11.3470 1.6452 -0.2296 H 0 0 0 0 0 0 -10.5409 1.9601 2.1034 H 0 0 0 0 0 0 -8.1530 2.2475 2.5658 H 0 0 0 0 0 0 -5.5593 2.0497 -0.1298 H 0 0 0 0 0 0 -3.5114 1.9654 2.1851 H 0 0 0 0 0 0 -3.5597 3.7160 2.0426 H 0 0 0 0 0 0 1.0542 0.8194 0.9895 H 0 0 0 0 0 0 2.2202 2.1023 0.7975 H 0 0 0 0 0 0 -1.5550 3.4327 1.8810 H 0 0 0 0 0 0 3.7292 4.3342 -3.6754 H 0 0 0 0 0 0 2.3649 6.3403 -2.6055 H 0 0 0 0 0 0 2.3867 1.0568 -3.4516 H 0 0 0 0 0 0 3.9589 1.8312 -3.5740 H 0 0 0 0 0 0 3.4693 1.0883 -2.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 3 0 0 0 M END > ZINC01087728 > 15_S_21_14_17_16 > 6.03898 > 9.95884e-05 > 1 > 15_S_21_14_17_16 > 15_S_21_14_17_16 > ZINC01087728-1150 $$$$ ZINC01087729 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.6469 3.1346 -4.9438 C 0 0 0 0 0 0 -8.9040 3.9750 -4.7847 C 0 0 0 0 0 0 -9.9679 3.7930 -5.6936 C 0 0 0 0 0 0 -11.1449 4.5539 -5.5746 C 0 0 0 0 0 0 -11.2621 5.5057 -4.5465 C 0 0 0 0 0 0 -10.2059 5.6948 -3.6358 C 0 0 0 0 0 0 -9.0207 4.9263 -3.7399 C 0 0 0 0 0 0 -7.9125 5.0843 -2.8626 N 0 0 0 0 0 0 -7.8368 5.6608 -1.6496 C 0 0 0 0 0 0 -8.7764 6.1969 -1.0686 O 0 0 0 0 0 0 -6.4690 5.6417 -0.9613 C 0 0 0 0 0 0 -5.2907 4.4206 -1.6363 S 0 0 0 0 0 0 -3.7368 4.7397 -0.8373 C 0 0 0 0 0 0 -2.5544 4.2828 -1.3036 C 0 0 0 0 0 0 -1.2521 4.5783 -0.5725 C 0 0 1 0 0 0 -0.5283 4.8160 -1.3519 H 0 0 0 0 0 0 -1.3783 5.8380 0.3231 C 0 0 0 0 0 0 -2.7546 5.9912 0.9856 C 0 0 0 0 0 0 -2.8759 6.5978 2.0435 O 0 0 0 0 0 0 -3.8195 5.4909 0.3414 N 0 0 0 0 0 0 -0.7608 3.3722 0.1820 C 0 0 0 0 0 0 0.4888 2.7970 0.1278 C 0 0 0 0 0 0 0.6043 1.6593 0.9831 C 0 0 0 0 0 0 -0.5428 1.3835 1.6756 C 0 0 0 0 0 0 -1.8028 2.5164 1.2984 S 0 0 0 0 0 0 1.6149 3.2932 -0.7280 C 0 0 0 0 0 0 -2.4632 3.5524 -2.5286 C 0 0 0 0 0 0 -2.3910 2.9977 -3.5425 N 0 0 0 0 0 0 -7.4506 2.5627 -4.0363 H 0 0 0 0 0 0 -7.7438 2.4257 -5.7666 H 0 0 0 0 0 0 -6.7850 3.7691 -5.1519 H 0 0 0 0 0 0 -9.8885 3.0669 -6.4897 H 0 0 0 0 0 0 -11.9564 4.4097 -6.2734 H 0 0 0 0 0 0 -12.1623 6.0958 -4.4550 H 0 0 0 0 0 0 -10.3291 6.4441 -2.8687 H 0 0 0 0 0 0 -7.0617 4.6359 -3.1649 H 0 0 0 0 0 0 -6.6254 5.4421 0.0991 H 0 0 0 0 0 0 -6.0392 6.6403 -1.0445 H 0 0 0 0 0 0 -0.5899 5.8644 1.0764 H 0 0 0 0 0 0 -1.2420 6.7283 -0.2912 H 0 0 0 0 0 0 -4.7189 5.6289 0.7740 H 0 0 0 0 0 0 1.5179 1.0870 1.0616 H 0 0 0 0 0 0 -0.7252 0.5887 2.3849 H 0 0 0 0 0 0 1.3760 3.1981 -1.7875 H 0 0 0 0 0 0 1.8328 4.3420 -0.5257 H 0 0 0 0 0 0 2.5319 2.7313 -0.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 3 0 0 0 M END > ZINC01087729 > 15_R_21_14_17_16 > 6.03898 > 6.6679e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC01087729-1151 $$$$ ZINC01088475 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3367 3.2226 3.5505 C 0 0 0 0 0 0 -0.0422 3.1642 2.0817 C 0 0 0 0 0 0 -1.1661 2.4135 1.6803 C 0 0 0 0 0 0 -1.5438 2.3391 0.3259 C 0 0 0 0 0 0 -0.7736 3.0344 -0.6381 C 0 0 0 0 0 0 0.3532 3.7890 -0.2488 C 0 0 0 0 0 0 0.7210 3.8550 1.1141 C 0 0 0 0 0 0 2.1025 4.7795 1.5969 Cl 0 0 0 0 0 0 1.1629 4.5258 -1.3010 C 0 0 0 0 0 0 -2.6556 1.5813 0.0321 O 0 0 0 0 0 0 -3.0612 1.4799 -1.3336 C 0 0 0 0 0 0 -4.3063 0.5958 -1.4400 C 0 0 0 0 0 0 -4.8276 0.4209 -2.5395 O 0 0 0 0 0 0 -4.7504 0.0703 -0.2853 N 0 0 0 0 0 0 -5.8655 -0.7731 -0.0244 C 0 0 0 0 0 0 -6.2389 -0.9436 1.3246 C 0 0 0 0 0 0 -7.3277 -1.7674 1.6633 C 0 0 0 0 0 0 -8.0507 -2.4368 0.6590 C 0 0 0 0 0 0 -7.6811 -2.2926 -0.6994 C 0 0 0 0 0 0 -6.5915 -1.4579 -1.0298 C 0 0 0 0 0 0 -8.3594 -2.9252 -1.7776 N 0 0 0 0 0 0 -9.2666 -3.9149 -1.7726 C 0 0 0 0 0 0 -9.6923 -4.4856 -0.7695 O 0 0 0 0 0 0 -9.7408 -4.3083 -3.1143 C 0 0 0 0 0 0 -10.6449 -5.2625 -3.4938 C 0 0 0 0 0 0 -10.7205 -5.2130 -4.9142 C 0 0 0 0 0 0 -9.8550 -4.2301 -5.3023 C 0 0 0 0 0 0 -9.2494 -3.6685 -4.2193 O 0 0 0 0 0 0 1.3427 2.8285 3.6980 H 0 0 0 0 0 0 0.3165 4.2532 3.9061 H 0 0 0 0 0 0 -0.3479 2.6395 4.1664 H 0 0 0 0 0 0 -1.7512 1.8844 2.4179 H 0 0 0 0 0 0 -1.0298 3.0030 -1.6858 H 0 0 0 0 0 0 2.1943 4.1717 -1.3014 H 0 0 0 0 0 0 0.7556 4.3786 -2.3013 H 0 0 0 0 0 0 1.1683 5.5963 -1.0934 H 0 0 0 0 0 0 -3.3003 2.4643 -1.7390 H 0 0 0 0 0 0 -2.2697 1.0366 -1.9397 H 0 0 0 0 0 0 -4.2077 0.3685 0.5129 H 0 0 0 0 0 0 -5.6993 -0.4388 2.1129 H 0 0 0 0 0 0 -7.6141 -1.8868 2.6980 H 0 0 0 0 0 0 -8.8863 -3.0513 0.9587 H 0 0 0 0 0 0 -6.3169 -1.3615 -2.0686 H 0 0 0 0 0 0 -8.1122 -2.6186 -2.7066 H 0 0 0 0 0 0 -11.1815 -5.9127 -2.8175 H 0 0 0 0 0 0 -11.3306 -5.8197 -5.5681 H 0 0 0 0 0 0 -9.5637 -3.8222 -6.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01088475 > 16.611 > 8.34551e-05 > 1 > ZINC01088475-1152 $$$$ ZINC01088911 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.0947 4.3416 -1.7130 C 0 0 0 0 0 0 5.5352 3.0579 -1.2963 O 0 0 0 0 0 0 4.6549 2.2565 -0.5980 C 0 0 0 0 0 0 3.3336 2.6417 -0.2680 C 0 0 0 0 0 0 2.4844 1.7736 0.4495 C 0 0 0 0 0 0 2.9659 0.5081 0.8473 C 0 0 0 0 0 0 4.2777 0.0950 0.5165 C 0 0 0 0 0 0 5.1140 0.9806 -0.1986 C 0 0 0 0 0 0 6.3838 0.5819 -0.5257 O 0 0 0 0 0 0 7.3601 1.0211 0.4024 C 0 0 0 0 0 0 4.8035 -1.1316 0.8667 O 0 0 0 0 0 0 3.9191 -2.1256 1.3629 C 0 0 0 0 0 0 1.1181 2.2038 0.7622 C 0 0 0 0 0 0 0.8392 3.4657 1.1140 N 0 0 0 0 0 0 -0.5240 3.5300 1.2971 N 0 0 0 0 0 0 -0.9761 2.3058 1.0365 C 0 0 0 0 0 0 0.0073 1.4291 0.7237 N 0 0 0 0 0 0 -0.0638 0.0768 0.3757 N 0 0 0 0 0 0 -0.6604 -0.7499 1.1297 C 0 0 0 0 0 0 -0.7208 -2.2019 0.8861 C 0 0 0 0 0 0 -1.4655 -3.0876 1.6198 C 0 0 0 0 0 0 -1.2501 -4.3571 1.1041 N 0 0 0 0 0 0 -1.6888 -5.1920 1.4655 H 0 0 0 0 0 0 -0.3660 -4.3152 0.0410 C 0 0 0 0 0 0 -0.0107 -2.9422 -0.1250 C 0 0 0 0 0 0 0.9015 -2.6349 -1.1645 C 0 0 0 0 0 0 1.4356 -3.6434 -1.9924 C 0 0 0 0 0 0 1.0652 -4.9883 -1.8036 C 0 0 0 0 0 0 0.1586 -5.3267 -0.7822 C 0 0 0 0 0 0 -2.7436 1.9005 1.0724 S 0 0 0 0 0 0 5.9021 4.8420 -2.2474 H 0 0 0 0 0 0 4.2447 4.2704 -2.3929 H 0 0 0 0 0 0 4.8264 4.9676 -0.8609 H 0 0 0 0 0 0 2.9423 3.6052 -0.5572 H 0 0 0 0 0 0 2.3141 -0.1361 1.4138 H 0 0 0 0 0 0 7.4054 2.1100 0.4491 H 0 0 0 0 0 0 7.1533 0.6365 1.4022 H 0 0 0 0 0 0 8.3415 0.6574 0.0991 H 0 0 0 0 0 0 3.0907 -2.3044 0.6767 H 0 0 0 0 0 0 4.4607 -3.0647 1.4745 H 0 0 0 0 0 0 3.5250 -1.8545 2.3428 H 0 0 0 0 0 0 -1.1618 -0.4067 2.0394 H 0 0 0 0 0 0 -2.1268 -2.9173 2.4590 H 0 0 0 0 0 0 1.1966 -1.6079 -1.3241 H 0 0 0 0 0 0 2.1328 -3.3816 -2.7768 H 0 0 0 0 0 0 1.4772 -5.7571 -2.4428 H 0 0 0 0 0 0 -0.1268 -6.3571 -0.6355 H 0 0 0 0 0 0 -3.1327 3.1612 1.2817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01088911 > 39.6549 > 5.24658e-05 > 1 > ZINC01088911-1153 $$$$ ZINC01089482 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.1338 -0.8010 1.5952 C 0 0 0 0 0 0 -4.7665 -0.2672 1.2267 C 0 0 0 0 0 0 -3.6058 -0.9817 1.5754 C 0 0 0 0 0 0 -2.3391 -0.4669 1.2213 C 0 0 0 0 0 0 -2.2561 0.7614 0.5100 C 0 0 0 0 0 0 -1.1618 1.5678 -0.0050 C 0 0 0 0 0 0 -1.5853 2.7137 -0.6460 C 0 0 0 0 0 0 -3.3168 2.9002 -0.6309 S 0 0 0 0 0 0 -3.5188 1.3794 0.2299 C 0 0 0 0 0 0 -4.7562 0.9037 0.5600 N 0 0 0 0 0 0 -0.8062 3.7391 -1.3351 C 0 0 0 0 0 0 0.1513 3.3813 -2.3076 C 0 0 0 0 0 0 0.9157 4.3680 -2.9609 C 0 0 0 0 0 0 0.7376 5.7368 -2.6552 C 0 0 0 0 0 0 -0.2249 6.0937 -1.6832 C 0 0 0 0 0 0 -0.9878 5.1048 -1.0312 C 0 0 0 0 0 0 1.5414 6.7722 -3.3370 N 0 3 0 0 0 0 1.3409 7.9474 -3.0466 O 0 0 0 0 0 0 2.3710 6.4089 -4.1653 O 0 5 0 0 0 0 0.1988 1.1810 0.1190 N 0 0 0 0 0 0 1.1619 1.8788 0.7361 C 0 0 0 0 0 0 0.9948 2.9898 1.2348 O 0 0 0 0 0 0 2.4714 1.2023 0.7921 C 0 0 0 0 0 0 3.6720 1.6272 1.2908 C 0 0 0 0 0 0 4.5980 0.5662 1.0856 C 0 0 0 0 0 0 3.8950 -0.4342 0.4767 C 0 0 0 0 0 0 2.5966 -0.0655 0.2922 O 0 0 0 0 0 0 -1.0780 -1.2151 1.6201 C 0 0 0 0 0 0 -1.3465 -2.4392 2.2881 O 0 0 0 0 0 0 -0.1655 -3.1128 2.6890 C 0 0 0 0 0 0 -6.4984 -1.4677 0.8139 H 0 0 0 0 0 0 -6.0940 -1.3559 2.5326 H 0 0 0 0 0 0 -6.8518 0.0111 1.7155 H 0 0 0 0 0 0 -3.6847 -1.9145 2.1168 H 0 0 0 0 0 0 0.3037 2.3406 -2.5532 H 0 0 0 0 0 0 1.6456 4.0705 -3.6999 H 0 0 0 0 0 0 -0.3768 7.1327 -1.4284 H 0 0 0 0 0 0 -1.7079 5.3981 -0.2806 H 0 0 0 0 0 0 0.4659 0.2529 -0.1721 H 0 0 0 0 0 0 3.8490 2.5916 1.7459 H 0 0 0 0 0 0 5.6457 0.5400 1.3497 H 0 0 0 0 0 0 4.1529 -1.4231 0.1241 H 0 0 0 0 0 0 -0.4932 -1.4191 0.7221 H 0 0 0 0 0 0 -0.4828 -0.5670 2.2659 H 0 0 0 0 0 0 0.4180 -2.5083 3.3848 H 0 0 0 0 0 0 -0.4279 -4.0434 3.1925 H 0 0 0 0 0 0 0.4602 -3.3604 1.8304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01089482 > 34.3822 > 9.75388e-05 > 1 > ZINC01089482-1154 $$$$ ZINC01092081 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7174 0.4758 0.3921 C 0 0 0 0 0 0 4.5552 1.7759 0.9406 O 0 0 0 0 0 0 3.2718 2.2255 1.1747 C 0 0 0 0 0 0 2.0959 1.4798 0.9092 C 0 0 0 0 0 0 0.8220 2.0321 1.1659 C 0 0 0 0 0 0 0.7252 3.3269 1.7248 C 0 0 0 0 0 0 1.8870 4.0708 1.9960 C 0 0 0 0 0 0 3.1490 3.5214 1.7123 C 0 0 0 0 0 0 4.2802 4.2364 1.9548 O 0 0 0 0 0 0 -0.3848 1.2384 0.8605 C 0 0 0 0 0 0 -1.4037 1.6501 0.1851 N 0 0 0 0 0 0 -1.3490 2.8692 -0.4124 N 0 0 0 0 0 0 -2.3531 3.4959 -1.0341 C 0 0 0 0 0 0 -3.4946 3.0532 -1.1695 O 0 0 0 0 0 0 -1.9500 4.8550 -1.5303 C 0 0 0 0 0 0 -2.9084 5.7801 -2.0332 C 0 0 0 0 0 0 -2.1673 6.8851 -2.3447 C 0 0 0 0 0 0 -0.8524 6.5998 -2.0371 N 0 0 0 0 0 0 -0.7155 5.3485 -1.5477 N 0 0 0 0 0 0 0.3208 7.4419 -2.1944 C 0 0 0 0 0 0 0.9458 7.7916 -0.8528 C 0 0 0 0 0 0 0.4407 8.8672 -0.0911 C 0 0 0 0 0 0 1.0191 9.1845 1.1540 C 0 0 0 0 0 0 2.1040 8.4308 1.6412 C 0 0 0 0 0 0 2.6126 7.3599 0.8831 C 0 0 0 0 0 0 2.0329 7.0380 -0.3595 C 0 0 0 0 0 0 2.8763 8.8565 3.3264 Br 0 0 0 0 0 0 4.2475 0.3952 -0.5892 H 0 0 0 0 0 0 5.7799 0.2680 0.2657 H 0 0 0 0 0 0 4.3089 -0.2900 1.0530 H 0 0 0 0 0 0 2.1497 0.4861 0.4915 H 0 0 0 0 0 0 -0.2410 3.7564 1.9510 H 0 0 0 0 0 0 1.8093 5.0616 2.4200 H 0 0 0 0 0 0 5.0308 3.7014 1.7326 H 0 0 0 0 0 0 -0.4077 0.2142 1.2345 H 0 0 0 0 0 0 -0.4726 3.3739 -0.3705 H 0 0 0 0 0 0 -3.9749 5.6385 -2.1337 H 0 0 0 0 0 0 -2.4639 7.8401 -2.7535 H 0 0 0 0 0 0 1.0422 6.9204 -2.8248 H 0 0 0 0 0 0 0.0395 8.3539 -2.7218 H 0 0 0 0 0 0 -0.3950 9.4475 -0.4539 H 0 0 0 0 0 0 0.6312 10.0040 1.7405 H 0 0 0 0 0 0 3.4410 6.7780 1.2619 H 0 0 0 0 0 0 2.4188 6.2027 -0.9261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01092081 > 28.7762 > 0.000104024 > 1 > ZINC01092081-1155 $$$$ ZINC01093443 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.3766 11.6548 -2.9742 C 0 0 0 0 0 0 -0.5505 10.2945 -2.6179 O 0 0 0 0 0 0 0.5196 9.5821 -2.2381 C 0 0 0 0 0 0 1.6712 10.0147 -2.1694 O 0 0 0 0 0 0 0.1584 8.1370 -1.8887 C 0 0 0 0 0 0 1.3211 7.4208 -1.4905 O 0 0 0 0 0 0 1.1724 6.0994 -1.1383 C 0 0 0 0 0 0 2.3355 5.4114 -0.7431 C 0 0 0 0 0 0 2.2799 4.0560 -0.3649 C 0 0 0 0 0 0 1.0524 3.3611 -0.3762 C 0 0 0 0 0 0 -0.1181 4.0477 -0.7722 C 0 0 0 0 0 0 -0.0615 5.4039 -1.1501 C 0 0 0 0 0 0 1.0244 1.9453 0.0241 C 0 0 0 0 0 0 -0.0573 1.2502 0.0185 N 0 0 0 0 0 0 0.0472 -0.0491 0.4154 N 0 0 0 0 0 0 -0.9671 -0.9456 0.4756 C 0 0 0 0 0 0 -0.6627 -2.5063 0.9591 S 0 0 0 0 0 0 -2.1460 -0.3976 0.0767 N 0 0 0 0 0 0 -3.4358 -0.9830 -0.0197 C 0 0 0 0 0 0 -4.2019 -0.7124 -1.1730 C 0 0 0 0 0 0 -5.5068 -1.2281 -1.2979 C 0 0 0 0 0 0 -6.0604 -2.0045 -0.2618 C 0 0 0 0 0 0 -5.3102 -2.2585 0.9022 C 0 0 0 0 0 0 -4.0056 -1.7428 1.0278 C 0 0 0 0 0 0 -1.3343 12.0914 -3.2571 H 0 0 0 0 0 0 0.0256 12.2275 -2.1374 H 0 0 0 0 0 0 0.3055 11.7510 -3.8202 H 0 0 0 0 0 0 -0.2932 7.6663 -2.7624 H 0 0 0 0 0 0 -0.5751 8.1430 -1.0819 H 0 0 0 0 0 0 3.2812 5.9341 -0.7309 H 0 0 0 0 0 0 3.1907 3.5571 -0.0666 H 0 0 0 0 0 0 -1.0715 3.5397 -0.7884 H 0 0 0 0 0 0 -0.9808 5.8864 -1.4443 H 0 0 0 0 0 0 1.9669 1.4892 0.3330 H 0 0 0 0 0 0 0.9668 -0.3701 0.6860 H 0 0 0 0 0 0 -2.0518 0.5380 -0.2895 H 0 0 0 0 0 0 -3.7886 -0.1180 -1.9746 H 0 0 0 0 0 0 -6.0830 -1.0284 -2.1894 H 0 0 0 0 0 0 -7.0606 -2.4021 -0.3576 H 0 0 0 0 0 0 -5.7336 -2.8480 1.7022 H 0 0 0 0 0 0 -3.4477 -1.9350 1.9328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01093443 > 14.9427 > 9.90882e-05 > 1 > ZINC01093443-1156 $$$$ ZINC01094178 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.4460 1.1676 -0.9087 C 0 0 0 0 0 0 -0.5308 0.6878 0.2186 C 0 0 0 0 0 0 -0.9300 1.3366 1.4165 O 0 0 0 0 0 0 -0.1789 1.1581 2.5618 C 0 0 0 0 0 0 0.8635 0.1991 2.6559 C 0 0 0 0 0 0 1.5876 0.0141 3.8526 C 0 0 0 0 0 0 1.2778 0.8178 4.9719 C 0 0 0 0 0 0 0.2486 1.7718 4.8925 C 0 0 0 0 0 0 -0.4879 1.9482 3.6995 C 0 0 0 0 0 0 -1.5632 2.9981 3.6539 C 0 0 0 0 0 0 -1.6598 3.8126 2.7344 O 0 0 0 0 0 0 -2.4201 2.9877 4.6773 N 0 0 0 0 0 0 -3.4658 3.9167 4.7107 N 0 0 0 0 0 0 -4.3526 3.8809 5.7074 C 0 0 0 0 0 0 -4.2787 3.0541 6.6160 O 0 0 0 0 0 0 -5.4414 4.9130 5.6392 C 0 0 0 0 0 0 -6.1612 5.0758 4.4312 C 0 0 0 0 0 0 -7.2037 6.0174 4.3353 C 0 0 0 0 0 0 -7.5405 6.8058 5.4500 C 0 0 0 0 0 0 -6.8331 6.6512 6.6566 C 0 0 0 0 0 0 -5.7872 5.7118 6.7613 C 0 0 0 0 0 0 -4.9405 5.6147 8.2675 Cl 0 0 0 0 0 0 2.6271 -0.9581 3.8480 N 0 0 0 0 0 0 3.2120 -1.5787 4.8871 C 0 0 0 0 0 0 2.9107 -1.4116 6.0653 O 0 0 0 0 0 0 4.3110 -2.5713 4.5338 C 0 0 0 0 0 0 -2.4873 0.9260 -0.6947 H 0 0 0 0 0 0 -1.3734 2.2484 -1.0335 H 0 0 0 0 0 0 -1.1794 0.7005 -1.8566 H 0 0 0 0 0 0 -0.6169 -0.3945 0.3249 H 0 0 0 0 0 0 0.5054 0.9308 -0.0220 H 0 0 0 0 0 0 1.1132 -0.4222 1.8107 H 0 0 0 0 0 0 1.8244 0.7291 5.8996 H 0 0 0 0 0 0 0.0399 2.3835 5.7586 H 0 0 0 0 0 0 -2.4476 2.3495 5.4628 H 0 0 0 0 0 0 -3.4300 4.5546 3.9253 H 0 0 0 0 0 0 -5.9261 4.4652 3.5706 H 0 0 0 0 0 0 -7.7491 6.1304 3.4088 H 0 0 0 0 0 0 -8.3410 7.5285 5.3817 H 0 0 0 0 0 0 -7.0894 7.2603 7.5113 H 0 0 0 0 0 0 2.9392 -1.2585 2.9392 H 0 0 0 0 0 0 5.1086 -2.0800 3.9767 H 0 0 0 0 0 0 4.7434 -2.9954 5.4407 H 0 0 0 0 0 0 3.9110 -3.3894 3.9350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01094178 > 1.63043 > 7.5739e-05 > 1 > ZINC01094178-1157 $$$$ ZINC01094179 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.5136 1.0146 -0.9038 C 0 0 0 0 0 0 -0.5778 0.5780 0.2242 C 0 0 0 0 0 0 -0.9617 1.2647 1.4058 O 0 0 0 0 0 0 -0.1927 1.1272 2.5449 C 0 0 0 0 0 0 0.8575 0.1784 2.6539 C 0 0 0 0 0 0 1.6000 0.0361 3.8452 C 0 0 0 0 0 0 1.3012 0.8731 4.9429 C 0 0 0 0 0 0 0.2643 1.8174 4.8485 C 0 0 0 0 0 0 -0.4907 1.9508 3.6616 C 0 0 0 0 0 0 -1.5744 2.9912 3.5989 C 0 0 0 0 0 0 -1.6887 3.7778 2.6574 O 0 0 0 0 0 0 -2.4180 3.0049 4.6332 N 0 0 0 0 0 0 -3.4724 3.9248 4.6493 N 0 0 0 0 0 0 -4.3469 3.9157 5.6567 C 0 0 0 0 0 0 -4.2352 3.1484 6.6126 O 0 0 0 0 0 0 -5.4354 4.9470 5.5996 C 0 0 0 0 0 0 -5.9696 5.3845 4.3637 C 0 0 0 0 0 0 -7.0033 6.3419 4.3355 C 0 0 0 0 0 0 -7.5160 6.8610 5.5398 C 0 0 0 0 0 0 -7.0006 6.4189 6.7726 C 0 0 0 0 0 0 -5.9682 5.4629 6.8016 C 0 0 0 0 0 0 -7.6352 7.0485 8.2471 Cl 0 0 0 0 0 0 2.6458 -0.9292 3.8566 N 0 0 0 0 0 0 3.2475 -1.5144 4.9066 C 0 0 0 0 0 0 2.9593 -1.3132 6.0829 O 0 0 0 0 0 0 4.3484 -2.5107 4.5702 C 0 0 0 0 0 0 -1.4494 2.0909 -1.0662 H 0 0 0 0 0 0 -1.2595 0.5171 -1.8396 H 0 0 0 0 0 0 -2.5499 0.7748 -0.6651 H 0 0 0 0 0 0 -0.6558 -0.5005 0.3681 H 0 0 0 0 0 0 0.4530 0.8183 -0.0412 H 0 0 0 0 0 0 1.0993 -0.4677 1.8252 H 0 0 0 0 0 0 1.8620 0.8174 5.8645 H 0 0 0 0 0 0 0.0642 2.4550 5.6977 H 0 0 0 0 0 0 -2.4314 2.3887 5.4362 H 0 0 0 0 0 0 -3.4534 4.5334 3.8410 H 0 0 0 0 0 0 -5.6016 4.9859 3.4287 H 0 0 0 0 0 0 -7.4080 6.6751 3.3905 H 0 0 0 0 0 0 -8.3094 7.5939 5.5214 H 0 0 0 0 0 0 -5.5833 5.1243 7.7536 H 0 0 0 0 0 0 2.9483 -1.2554 2.9534 H 0 0 0 0 0 0 5.1357 -2.0319 3.9881 H 0 0 0 0 0 0 4.7949 -2.9040 5.4841 H 0 0 0 0 0 0 3.9463 -3.3492 4.0020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01094179 > -10.1601 > 7.91749e-05 > 1 > ZINC01094179-1158 $$$$ ZINC01094180 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.5127 1.0162 -0.9039 C 0 0 0 0 0 0 -0.5764 0.5794 0.2236 C 0 0 0 0 0 0 -0.9617 1.2637 1.4062 O 0 0 0 0 0 0 -0.1922 1.1266 2.5450 C 0 0 0 0 0 0 0.8591 0.1789 2.6532 C 0 0 0 0 0 0 1.6021 0.0369 3.8442 C 0 0 0 0 0 0 1.3027 0.8730 4.9424 C 0 0 0 0 0 0 0.2647 1.8162 4.8488 C 0 0 0 0 0 0 -0.4908 1.9493 3.6621 C 0 0 0 0 0 0 -1.5758 2.9883 3.6003 C 0 0 0 0 0 0 -1.6910 3.7757 2.6595 O 0 0 0 0 0 0 -2.4194 3.0000 4.6346 N 0 0 0 0 0 0 -3.4751 3.9184 4.6515 N 0 0 0 0 0 0 -4.3484 3.9087 5.6601 C 0 0 0 0 0 0 -4.2336 3.1423 6.6166 O 0 0 0 0 0 0 -5.4402 4.9395 5.6037 C 0 0 0 0 0 0 -5.9728 5.3784 4.3674 C 0 0 0 0 0 0 -7.0087 6.3339 4.3377 C 0 0 0 0 0 0 -7.5279 6.8514 5.5394 C 0 0 0 0 0 0 -7.0145 6.4094 6.7729 C 0 0 0 0 0 0 -5.9789 5.4542 6.8044 C 0 0 0 0 0 0 -8.7954 8.0199 5.4995 Cl 0 0 0 0 0 0 2.6489 -0.9273 3.8550 N 0 0 0 0 0 0 3.2510 -1.5126 4.9047 C 0 0 0 0 0 0 2.9623 -1.3127 6.0811 O 0 0 0 0 0 0 4.3531 -2.5075 4.5677 C 0 0 0 0 0 0 -1.2575 0.5205 -1.8404 H 0 0 0 0 0 0 -2.5487 0.7744 -0.6658 H 0 0 0 0 0 0 -1.4502 2.0928 -1.0646 H 0 0 0 0 0 0 -0.6527 -0.4994 0.3660 H 0 0 0 0 0 0 0.4541 0.8218 -0.0411 H 0 0 0 0 0 0 1.1014 -0.4665 1.8241 H 0 0 0 0 0 0 1.8639 0.8175 5.8638 H 0 0 0 0 0 0 0.0640 2.4532 5.6983 H 0 0 0 0 0 0 -2.4321 2.3830 5.4370 H 0 0 0 0 0 0 -3.4580 4.5267 3.8429 H 0 0 0 0 0 0 -5.6025 4.9830 3.4325 H 0 0 0 0 0 0 -7.4119 6.6684 3.3929 H 0 0 0 0 0 0 -7.4186 6.8012 7.6950 H 0 0 0 0 0 0 -5.5953 5.1139 7.7566 H 0 0 0 0 0 0 2.9519 -1.2524 2.9516 H 0 0 0 0 0 0 5.1400 -2.0274 3.9862 H 0 0 0 0 0 0 4.7998 -2.9010 5.4815 H 0 0 0 0 0 0 3.9520 -3.3460 3.9987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01094180 > -4.02125 > 4.58795e-05 > 1 > ZINC01094180-1159 $$$$ ZINC01094195 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.4117 3.3321 -0.7346 C 0 0 0 0 0 0 -5.9529 2.9383 -0.4988 C 0 0 0 0 0 0 -5.8691 1.5218 -0.5296 O 0 0 0 0 0 0 -4.6313 0.9171 -0.4324 C 0 0 0 0 0 0 -3.4419 1.6361 -0.1435 C 0 0 0 0 0 0 -2.1988 0.9808 -0.0153 C 0 0 0 0 0 0 -2.1387 -0.4182 -0.2011 C 0 0 0 0 0 0 -3.3086 -1.1424 -0.4881 C 0 0 0 0 0 0 -4.5563 -0.4896 -0.6002 C 0 0 0 0 0 0 -5.7753 -1.3039 -0.9291 C 0 0 0 0 0 0 -6.5309 -1.0028 -1.8536 O 0 0 0 0 0 0 -5.9580 -2.3733 -0.1440 N 0 0 0 0 0 0 -7.1072 -3.1921 -0.2327 N 0 0 0 0 0 0 -7.4777 -3.8386 -1.4912 C 0 0 2 0 0 0 -7.8881 -3.1017 -2.1827 H 0 0 0 0 0 0 -8.8141 -4.9958 -1.0656 S 0 0 0 0 0 0 -8.8957 -4.4801 0.6659 C 0 0 0 0 0 0 -7.7356 -3.5303 0.8944 C 0 0 0 0 0 0 -7.4095 -3.1408 2.0149 O 0 0 0 0 0 0 -6.3312 -4.6091 -2.1381 C 0 0 0 0 0 0 -5.5653 -5.5339 -1.3920 C 0 0 0 0 0 0 -4.4996 -6.2271 -1.9979 C 0 0 0 0 0 0 -4.1929 -6.0009 -3.3532 C 0 0 0 0 0 0 -4.9534 -5.0831 -4.1027 C 0 0 0 0 0 0 -6.0201 -4.3907 -3.4972 C 0 0 0 0 0 0 -1.0571 1.7851 0.2586 N 0 0 0 0 0 0 0.1320 1.4227 0.7702 C 0 0 0 0 0 0 0.4288 0.2839 1.1198 O 0 0 0 0 0 0 1.1527 2.5406 0.9326 C 0 0 0 0 0 0 -7.5330 4.4152 -0.7237 H 0 0 0 0 0 0 -7.7619 2.9633 -1.6990 H 0 0 0 0 0 0 -8.0577 2.9126 0.0369 H 0 0 0 0 0 0 -5.6225 3.3185 0.4688 H 0 0 0 0 0 0 -5.3247 3.3761 -1.2761 H 0 0 0 0 0 0 -3.4696 2.7046 -0.0014 H 0 0 0 0 0 0 -1.2040 -0.9564 -0.1410 H 0 0 0 0 0 0 -3.2370 -2.2099 -0.6418 H 0 0 0 0 0 0 -5.4378 -2.5555 0.7016 H 0 0 0 0 0 0 -9.8360 -3.9664 0.8646 H 0 0 0 0 0 0 -8.8207 -5.3427 1.3276 H 0 0 0 0 0 0 -5.7970 -5.7171 -0.3528 H 0 0 0 0 0 0 -3.9186 -6.9347 -1.4240 H 0 0 0 0 0 0 -3.3756 -6.5327 -3.8189 H 0 0 0 0 0 0 -4.7183 -4.9090 -5.1429 H 0 0 0 0 0 0 -6.5939 -3.6828 -4.0786 H 0 0 0 0 0 0 -1.1682 2.7714 0.0897 H 0 0 0 0 0 0 2.0906 2.1429 1.3221 H 0 0 0 0 0 0 1.3590 3.0153 -0.0265 H 0 0 0 0 0 0 0.7886 3.2939 1.6309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01094195 > 14_R_16_13_20_15 > -0.308378 > 0.000108752 > 1 > 14_R_16_13_20_15 > 14_R_16_13_20_15 > ZINC01094195-1160 $$$$ ZINC01094508 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.3568 1.0227 -1.7351 C 0 0 0 0 0 0 4.3379 1.5566 -0.4321 C 0 0 0 0 0 0 3.1069 1.8040 0.2166 C 0 0 0 0 0 0 1.9000 1.5138 -0.4541 C 0 0 0 0 0 0 1.9194 0.9820 -1.7567 C 0 0 0 0 0 0 3.1487 0.7349 -2.3986 C 0 0 0 0 0 0 0.7426 0.7118 -2.3892 O 0 0 0 0 0 0 3.0640 2.3843 1.6275 C 0 0 1 0 0 0 2.0359 2.5982 1.9248 H 0 0 0 0 0 0 3.7155 1.5272 2.6876 C 0 0 0 0 0 0 4.7506 2.1691 3.2453 C 0 0 0 0 0 0 4.8668 3.4791 2.6599 C 0 0 0 0 0 0 5.6949 4.3380 2.9553 O 0 0 0 0 0 0 3.8731 3.5983 1.7608 N 0 0 0 0 0 0 3.5183 4.8211 1.0464 C 0 0 0 0 0 0 2.7821 5.7964 1.9762 C 0 0 1 0 0 0 3.4108 6.0726 2.8255 H 0 0 0 0 0 0 2.2705 7.0579 1.2842 C 0 0 0 0 0 0 1.0418 7.4455 2.0968 C 0 0 0 0 0 0 0.8002 6.2460 3.0162 C 0 0 0 0 0 0 1.5877 5.2038 2.4599 O 0 0 0 0 0 0 5.5928 1.7454 4.1994 O 0 0 0 0 0 0 3.1934 0.1823 3.0332 C 0 0 0 0 0 0 2.8576 -0.6064 2.1504 O 0 0 0 0 0 0 3.0823 -0.2110 4.4730 C 0 0 0 0 0 0 2.9416 0.7445 5.5094 C 0 0 0 0 0 0 2.8387 0.3336 6.8535 C 0 0 0 0 0 0 2.8696 -1.0350 7.1784 C 0 0 0 0 0 0 2.9999 -1.9940 6.1574 C 0 0 0 0 0 0 3.1032 -1.5841 4.8131 C 0 0 0 0 0 0 2.7439 -1.5350 8.8240 Cl 0 0 0 0 0 0 5.2998 0.8311 -2.2257 H 0 0 0 0 0 0 5.2730 1.7687 0.0656 H 0 0 0 0 0 0 0.9503 1.6947 0.0283 H 0 0 0 0 0 0 3.1781 0.3255 -3.3973 H 0 0 0 0 0 0 0.8524 0.2948 -3.2290 H 0 0 0 0 0 0 4.4231 5.2862 0.6523 H 0 0 0 0 0 0 2.8937 4.5760 0.1867 H 0 0 0 0 0 0 3.0237 7.8457 1.2494 H 0 0 0 0 0 0 1.9715 6.8353 0.2590 H 0 0 0 0 0 0 0.1879 7.6160 1.4402 H 0 0 0 0 0 0 1.2047 8.3542 2.6772 H 0 0 0 0 0 0 -0.2513 5.9631 3.0725 H 0 0 0 0 0 0 1.1499 6.4595 4.0276 H 0 0 0 0 0 0 6.2043 2.4577 4.3454 H 0 0 0 0 0 0 2.9048 1.8009 5.2882 H 0 0 0 0 0 0 2.7338 1.0680 7.6386 H 0 0 0 0 0 0 3.0197 -3.0450 6.4060 H 0 0 0 0 0 0 3.2010 -2.3323 4.0383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01094508 > 8_S_14_10_3_9 > 16_R_21_15_18_17 > 34.7335 > 5.32849e-05 > 1 > 8_S_14_10_3_9 > 16_R_21_15_18_17 > 8_S_14_10_3_9 > 16_R_21_15_18_17 > ZINC01094508-1161 $$$$ ZINC01094510 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.0201 4.4616 -1.6818 C 0 0 0 0 0 0 -1.2991 3.9509 -0.5850 C 0 0 0 0 0 0 -0.7034 2.6718 -0.6609 C 0 0 0 0 0 0 -0.8449 1.9116 -1.8411 C 0 0 0 0 0 0 -1.5621 2.4233 -2.9373 C 0 0 0 0 0 0 -2.1510 3.7003 -2.8591 C 0 0 0 0 0 0 -1.6785 1.6724 -4.0683 O 0 0 0 0 0 0 0.0945 2.1045 0.5094 C 0 0 1 0 0 0 0.4036 1.0814 0.2942 H 0 0 0 0 0 0 1.3454 2.9050 0.8307 C 0 0 0 0 0 0 3.3179 4.1511 1.3298 H 0 0 0 0 0 0 1.2144 3.3621 2.2108 C 0 0 0 0 0 0 2.0154 4.0664 2.8336 O 0 0 0 0 0 0 -0.1047 2.8175 2.7532 C 0 0 0 0 0 0 -0.5519 3.0096 3.8854 O 0 0 0 0 0 0 -0.6697 2.1086 1.7615 N 0 0 0 0 0 0 -1.9307 1.3703 1.8838 C 0 0 0 0 0 0 -1.7727 -0.1071 1.4873 C 0 0 2 0 0 0 -1.5669 -0.1944 0.4195 H 0 0 0 0 0 0 -2.9968 -0.9622 1.8359 C 0 0 0 0 0 0 -2.5513 -1.7232 3.0679 C 0 0 0 0 0 0 -1.0648 -1.9001 2.7987 C 0 0 0 0 0 0 -0.6828 -0.6578 2.2263 O 0 0 0 0 0 0 2.4060 3.1621 0.0280 C 0 0 0 0 0 0 3.4731 3.8719 0.4333 O 0 0 0 0 0 0 2.5474 2.6323 -1.3347 C 0 0 0 0 0 0 2.6601 3.5223 -2.4235 C 0 0 0 0 0 0 2.7676 3.0296 -3.7388 C 0 0 0 0 0 0 2.7730 1.6417 -3.9723 C 0 0 0 0 0 0 2.6807 0.7473 -2.8894 C 0 0 0 0 0 0 2.5727 1.2408 -1.5741 C 0 0 0 0 0 0 2.8999 1.0378 -5.5826 Cl 0 0 0 0 0 0 -2.4720 5.4411 -1.6212 H 0 0 0 0 0 0 -1.2051 4.5504 0.3092 H 0 0 0 0 0 0 -0.3939 0.9329 -1.9193 H 0 0 0 0 0 0 -2.7050 4.1054 -3.6930 H 0 0 0 0 0 0 -2.1216 2.1129 -4.7766 H 0 0 0 0 0 0 -2.3013 1.4271 2.9091 H 0 0 0 0 0 0 -2.6875 1.8479 1.2608 H 0 0 0 0 0 0 -3.9031 -0.3787 2.0026 H 0 0 0 0 0 0 -3.1987 -1.6627 1.0243 H 0 0 0 0 0 0 -2.6976 -1.1152 3.9618 H 0 0 0 0 0 0 -3.0765 -2.6689 3.2045 H 0 0 0 0 0 0 -0.4934 -2.1205 3.7008 H 0 0 0 0 0 0 -0.8934 -2.7003 2.0770 H 0 0 0 0 0 0 2.6528 4.5883 -2.2488 H 0 0 0 0 0 0 2.8440 3.7152 -4.5695 H 0 0 0 0 0 0 2.6930 -0.3173 -3.0707 H 0 0 0 0 0 0 2.5099 0.5457 -0.7501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 24 2 0 0 0 11 25 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01094510 > 8_S_16_10_3_9 > 18_S_23_17_20_19 > 40.8801 > 9.28704e-05 > 1 > 8_S_16_10_3_9 > 18_S_23_17_20_19 > 8_S_16_10_3_9 > 18_S_23_17_20_19 > ZINC01094510-1162 $$$$ ZINC01094510 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4692 3.6720 -1.8944 C 0 0 0 0 0 0 -2.5510 3.5272 -0.8366 C 0 0 0 0 0 0 -1.4716 2.6207 -0.9508 C 0 0 0 0 0 0 -1.3265 1.8675 -2.1351 C 0 0 0 0 0 0 -2.2420 2.0156 -3.1927 C 0 0 0 0 0 0 -3.3163 2.9180 -3.0734 C 0 0 0 0 0 0 -2.0741 1.2814 -4.3278 O 0 0 0 0 0 0 -0.4470 2.4493 0.1682 C 0 0 1 0 0 0 0.0429 1.4827 0.0376 H 0 0 0 0 0 0 0.6137 3.5738 0.1421 C 0 0 1 0 0 0 0.5360 4.2053 -0.7406 H 0 0 0 0 0 0 0.2373 4.4018 1.3571 C 0 0 0 0 0 0 0.5788 5.5724 1.5435 O 0 0 0 0 0 0 -0.7128 3.5844 2.2230 C 0 0 0 0 0 0 -1.1283 3.9001 3.3388 O 0 0 0 0 0 0 -1.0358 2.4911 1.5150 N 0 0 0 0 0 0 -1.9710 1.4636 1.9908 C 0 0 0 0 0 0 -1.5878 0.0398 1.5520 C 0 0 2 0 0 0 -1.6686 -0.0623 0.4688 H 0 0 0 0 0 0 -2.4347 -1.0504 2.2215 C 0 0 0 0 0 0 -1.4873 -1.6642 3.2329 C 0 0 0 0 0 0 -0.1435 -1.4962 2.5413 C 0 0 0 0 0 0 -0.2419 -0.2076 1.9548 O 0 0 0 0 0 0 2.0413 3.0125 0.2976 C 0 0 0 0 0 0 2.5229 2.8208 1.4161 O 0 0 0 0 0 0 2.7789 2.6430 -0.9513 C 0 0 0 0 0 0 2.2007 2.7430 -2.2421 C 0 0 0 0 0 0 2.9330 2.3686 -3.3864 C 0 0 0 0 0 0 4.2503 1.8917 -3.2602 C 0 0 0 0 0 0 4.8360 1.7877 -1.9859 C 0 0 0 0 0 0 4.1045 2.1594 -0.8405 C 0 0 0 0 0 0 5.1425 1.4348 -4.6631 Cl 0 0 0 0 0 0 -4.2926 4.3658 -1.8023 H 0 0 0 0 0 0 -2.6887 4.1209 0.0561 H 0 0 0 0 0 0 -0.5095 1.1677 -2.2430 H 0 0 0 0 0 0 -4.0271 3.0420 -3.8773 H 0 0 0 0 0 0 -2.7405 1.4278 -4.9817 H 0 0 0 0 0 0 -2.0182 1.4909 3.0814 H 0 0 0 0 0 0 -2.9721 1.7080 1.6345 H 0 0 0 0 0 0 -3.3502 -0.6722 2.6779 H 0 0 0 0 0 0 -2.7193 -1.8001 1.4818 H 0 0 0 0 0 0 -1.5012 -1.0900 4.1604 H 0 0 0 0 0 0 -1.7203 -2.7031 3.4677 H 0 0 0 0 0 0 0.7000 -1.5624 3.2291 H 0 0 0 0 0 0 -0.0114 -2.2445 1.7581 H 0 0 0 0 0 0 1.1934 3.0989 -2.3922 H 0 0 0 0 0 0 2.4836 2.4451 -4.3661 H 0 0 0 0 0 0 5.8473 1.4207 -1.8874 H 0 0 0 0 0 0 4.5722 2.0692 0.1308 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01094510 > 8_R_16_3_10_9 > 10_R_12_24_8_11 > 18_S_23_17_20_19 > 26.0695 > 8.53105e-05 > 1 > 8_R_16_3_10_9 > 10_R_12_24_8_11 > 18_S_23_17_20_19 > 8_R_16_3_10_9 > 10_R_12_24_8_11 > 18_S_23_17_20_19 > ZINC01094510-1163 $$$$ ZINC01094511 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.1590 2.8263 -1.4595 C 0 0 0 0 0 0 3.5357 2.8683 -0.1036 C 0 0 0 0 0 0 2.9633 1.9660 0.8217 C 0 0 0 0 0 0 2.0124 1.0248 0.3739 C 0 0 0 0 0 0 1.6370 0.9832 -0.9816 C 0 0 0 0 0 0 2.2093 1.8849 -1.9001 C 0 0 0 0 0 0 0.7213 0.0623 -1.3952 O 0 0 0 0 0 0 3.3707 1.9891 2.2919 C 0 0 2 0 0 0 2.8139 1.2390 2.8554 H 0 0 0 0 0 0 3.2030 3.3307 2.9691 C 0 0 0 0 0 0 4.3862 3.7938 3.3923 C 0 0 0 0 0 0 5.4111 2.8265 3.0989 C 0 0 0 0 0 0 6.5951 2.9190 3.4146 O 0 0 0 0 0 0 4.8106 1.7841 2.4905 N 0 0 0 0 0 0 5.4751 0.5326 2.1213 C 0 0 0 0 0 0 5.9768 0.5472 0.6673 C 0 0 2 0 0 0 5.1412 0.6058 -0.0307 H 0 0 0 0 0 0 6.8474 -0.6492 0.2928 C 0 0 0 0 0 0 7.7035 -0.1217 -0.8508 C 0 0 0 0 0 0 7.5061 1.3962 -0.8020 C 0 0 0 0 0 0 6.8508 1.6375 0.4339 O 0 0 0 0 0 0 4.6727 4.9526 4.0036 O 0 0 0 0 0 0 1.8687 3.9660 3.1219 C 0 0 0 0 0 0 1.0341 3.8959 2.2205 O 0 0 0 0 0 0 1.5360 4.6914 4.3880 C 0 0 0 0 0 0 2.1316 4.3602 5.6298 C 0 0 0 0 0 0 1.7875 5.0658 6.8003 C 0 0 0 0 0 0 0.8406 6.1051 6.7462 C 0 0 0 0 0 0 0.2346 6.4368 5.5207 C 0 0 0 0 0 0 0.5786 5.7322 4.3498 C 0 0 0 0 0 0 0.4210 6.9666 8.1799 Cl 0 0 0 0 0 0 3.6006 3.5177 -2.1621 H 0 0 0 0 0 0 4.2728 3.5899 0.2191 H 0 0 0 0 0 0 1.5621 0.3292 1.0667 H 0 0 0 0 0 0 1.9300 1.8640 -2.9429 H 0 0 0 0 0 0 0.4700 0.1608 -2.3001 H 0 0 0 0 0 0 6.3111 0.3543 2.8000 H 0 0 0 0 0 0 4.7830 -0.2975 2.2635 H 0 0 0 0 0 0 7.4909 -0.9254 1.1291 H 0 0 0 0 0 0 6.2589 -1.5245 0.0164 H 0 0 0 0 0 0 7.3823 -0.5202 -1.8136 H 0 0 0 0 0 0 8.7500 -0.3923 -0.7072 H 0 0 0 0 0 0 6.8630 1.7277 -1.6189 H 0 0 0 0 0 0 8.4458 1.9458 -0.8637 H 0 0 0 0 0 0 5.6138 4.9501 4.1371 H 0 0 0 0 0 0 2.8550 3.5618 5.7015 H 0 0 0 0 0 0 2.2486 4.8103 7.7431 H 0 0 0 0 0 0 -0.4953 7.2319 5.4795 H 0 0 0 0 0 0 0.1034 5.9964 3.4149 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01094511 > 8_R_14_10_3_9 > 16_S_21_15_18_17 > 37.4422 > 6.16742e-05 > 1 > 8_R_14_10_3_9 > 16_S_21_15_18_17 > 8_R_14_10_3_9 > 16_S_21_15_18_17 > ZINC01094511-1164 $$$$ ZINC01094768 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 8.6052 9.4749 0.6603 C 0 0 0 0 0 0 7.9972 8.0799 0.5630 C 0 0 0 0 0 0 8.7518 7.1094 0.5618 O 0 0 0 0 0 0 6.5127 7.9743 0.4729 C 0 0 0 0 0 0 5.6747 9.1082 0.5942 C 0 0 0 0 0 0 4.2758 8.9687 0.5237 C 0 0 0 0 0 0 3.7009 7.7001 0.3273 C 0 0 0 0 0 0 4.5191 6.5604 0.1879 C 0 0 0 0 0 0 5.9245 6.7038 0.2757 C 0 0 0 0 0 0 3.8720 5.3087 0.0130 N 0 0 0 0 0 0 4.3263 4.1943 -0.5893 C 0 0 0 0 0 0 5.4541 4.0838 -1.0685 O 0 0 0 0 0 0 3.3900 3.0398 -0.6127 C 0 0 0 0 0 0 3.6237 1.6768 -0.6099 C 0 0 0 0 0 0 2.3831 0.9038 -0.6759 C 0 0 0 0 0 0 2.0833 -0.4906 -0.6927 C 0 0 0 0 0 0 0.7287 -0.9141 -0.7587 C 0 0 0 0 0 0 -0.2949 0.0645 -0.8239 C 0 0 0 0 0 0 -0.0693 1.3912 -0.8111 N 0 0 0 0 0 0 1.2398 1.7624 -0.7398 C 0 0 0 0 0 0 1.6966 3.4522 -0.7208 S 0 0 0 0 0 0 -1.7670 -0.3145 -0.8915 C 0 0 0 0 0 0 -2.0056 -1.7724 -1.3020 C 0 0 0 0 0 0 -1.0914 -2.7151 -0.5170 C 0 0 0 0 0 0 0.3876 -2.4051 -0.7842 C 0 0 0 0 0 0 3.1697 -1.4862 -0.6457 C 0 0 0 0 0 0 3.7835 -1.8381 0.5721 C 0 0 0 0 0 0 4.8254 -2.7814 0.5671 C 0 0 0 0 0 0 5.2203 -3.3383 -0.6600 C 0 0 0 0 0 0 4.6463 -3.0086 -1.8319 N 0 0 0 0 0 0 3.6478 -2.1036 -1.8184 C 0 0 0 0 0 0 4.8905 1.0601 -0.5442 N 0 0 0 0 0 0 8.3011 9.9573 1.5885 H 0 0 0 0 0 0 9.6930 9.4096 0.6472 H 0 0 0 0 0 0 8.2882 10.0871 -0.1833 H 0 0 0 0 0 0 6.0853 10.0949 0.7494 H 0 0 0 0 0 0 3.6413 9.8377 0.6219 H 0 0 0 0 0 0 2.6251 7.6140 0.2754 H 0 0 0 0 0 0 6.5703 5.8396 0.1997 H 0 0 0 0 0 0 2.9093 5.2594 0.3036 H 0 0 0 0 0 0 -2.1977 -0.1375 0.0946 H 0 0 0 0 0 0 -2.2868 0.3523 -1.5811 H 0 0 0 0 0 0 -1.8013 -1.8854 -2.3676 H 0 0 0 0 0 0 -3.0531 -2.0364 -1.1555 H 0 0 0 0 0 0 -1.3055 -3.7559 -0.7631 H 0 0 0 0 0 0 -1.2980 -2.6025 0.5484 H 0 0 0 0 0 0 0.6633 -2.7901 -1.7669 H 0 0 0 0 0 0 0.9971 -2.9433 -0.0572 H 0 0 0 0 0 0 3.4611 -1.3845 1.4979 H 0 0 0 0 0 0 5.3172 -3.0688 1.4845 H 0 0 0 0 0 0 6.0187 -4.0644 -0.7021 H 0 0 0 0 0 0 3.2140 -1.8619 -2.7777 H 0 0 0 0 0 0 4.9920 0.0818 -0.7823 H 0 0 0 0 0 0 5.7085 1.6308 -0.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01094768 > 40.9726 > 6.61182e-05 > 1 > ZINC01094768-1165 $$$$ ZINC01095080 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 13.3513 3.7635 2.6382 C 0 0 0 0 0 0 12.5648 3.6421 1.4615 O 0 0 0 0 0 0 11.2735 4.1272 1.4911 C 0 0 0 0 0 0 10.6648 4.7300 2.6199 C 0 0 0 0 0 0 9.3300 5.1867 2.5589 C 0 0 0 0 0 0 8.6071 5.0658 1.3502 C 0 0 0 0 0 0 9.2043 4.4687 0.2251 C 0 0 0 0 0 0 10.5275 4.0009 0.3035 C 0 0 0 0 0 0 11.1137 3.4186 -0.7761 O 0 0 0 0 0 0 8.7305 5.8083 3.7545 C 0 0 0 0 0 0 7.5759 5.5295 4.2558 N 0 0 0 0 0 0 6.8411 4.5073 3.7459 N 0 0 0 0 0 0 5.6104 4.1800 4.1655 C 0 0 0 0 0 0 5.0139 4.7835 5.0555 O 0 0 0 0 0 0 4.9449 2.9831 3.4718 C 0 0 0 0 0 0 3.6982 3.4267 2.6866 C 0 0 0 0 0 0 2.9829 2.2243 2.0462 C 0 0 0 0 0 0 2.6346 1.2086 3.0553 N 0 0 0 0 0 0 3.7955 0.7302 3.8310 C 0 0 0 0 0 0 4.5453 1.9019 4.4928 C 0 0 0 0 0 0 1.3411 0.8544 3.2781 C 0 0 0 0 0 0 0.3880 1.4558 2.7841 O 0 0 0 0 0 0 1.0531 -0.3407 4.1464 C 0 0 0 0 0 0 0.1446 -0.2206 5.2210 C 0 0 0 0 0 0 -0.1620 -1.3377 6.0240 C 0 0 0 0 0 0 0.4242 -2.5867 5.7472 C 0 0 0 0 0 0 1.3110 -2.7215 4.6627 C 0 0 0 0 0 0 1.6184 -1.6054 3.8586 C 0 0 0 0 0 0 0.1308 -3.6593 6.5184 F 0 0 0 0 0 0 14.3404 3.3434 2.4553 H 0 0 0 0 0 0 13.4854 4.8081 2.9228 H 0 0 0 0 0 0 12.9101 3.2151 3.4716 H 0 0 0 0 0 0 11.2041 4.8420 3.5483 H 0 0 0 0 0 0 7.5968 5.4441 1.2760 H 0 0 0 0 0 0 8.6540 4.3756 -0.7002 H 0 0 0 0 0 0 12.0038 3.1814 -0.5511 H 0 0 0 0 0 0 9.3276 6.5659 4.2637 H 0 0 0 0 0 0 7.2809 3.9756 3.0105 H 0 0 0 0 0 0 5.6557 2.5444 2.7701 H 0 0 0 0 0 0 3.9760 4.1454 1.9143 H 0 0 0 0 0 0 3.0040 3.9477 3.3496 H 0 0 0 0 0 0 3.6316 1.7590 1.3033 H 0 0 0 0 0 0 2.1139 2.5804 1.4898 H 0 0 0 0 0 0 3.5290 0.0299 4.6212 H 0 0 0 0 0 0 4.4620 0.1891 3.1585 H 0 0 0 0 0 0 5.4314 1.5295 5.0088 H 0 0 0 0 0 0 3.9096 2.3400 5.2652 H 0 0 0 0 0 0 -0.3191 0.7340 5.4285 H 0 0 0 0 0 0 -0.8517 -1.2413 6.8496 H 0 0 0 0 0 0 1.7471 -3.6858 4.4476 H 0 0 0 0 0 0 2.2874 -1.7225 3.0182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01095080 > 39.5723 > 0.000103356 > 1 > ZINC01095080-1166 $$$$ ZINC01095081 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 13.7595 6.5984 5.0599 C 0 0 0 0 0 0 13.0982 6.7817 6.3031 O 0 0 0 0 0 0 11.7335 6.5807 6.3497 C 0 0 0 0 0 0 10.9368 6.1994 5.2413 C 0 0 0 0 0 0 9.5426 6.0161 5.3838 C 0 0 0 0 0 0 8.9434 6.2174 6.6489 C 0 0 0 0 0 0 9.7279 6.5959 7.7539 C 0 0 0 0 0 0 11.1131 6.7746 7.5985 C 0 0 0 0 0 0 11.8833 7.1403 8.6582 O 0 0 0 0 0 0 8.7469 5.6196 4.2105 C 0 0 0 0 0 0 7.4765 5.4385 4.2764 N 0 0 0 0 0 0 6.8344 5.0740 3.1407 N 0 0 0 0 0 0 5.5118 4.8603 3.0666 C 0 0 0 0 0 0 4.7519 4.9762 4.0266 O 0 0 0 0 0 0 4.9550 4.4479 1.6965 C 0 0 0 0 0 0 3.9989 5.5209 1.1465 C 0 0 0 0 0 0 3.3774 5.0846 -0.1918 C 0 0 0 0 0 0 2.6925 3.7859 -0.0665 N 0 0 0 0 0 0 3.5649 2.7094 0.4416 C 0 0 0 0 0 0 4.2121 3.1017 1.7833 C 0 0 0 0 0 0 1.3611 3.6671 -0.3145 C 0 0 0 0 0 0 0.6255 4.6363 -0.4980 O 0 0 0 0 0 0 0.7557 2.2916 -0.3953 C 0 0 0 0 0 0 -0.3890 1.9860 0.3734 C 0 0 0 0 0 0 -0.9886 0.7134 0.2850 C 0 0 0 0 0 0 -0.4582 -0.2565 -0.5857 C 0 0 0 0 0 0 0.6671 0.0478 -1.3744 C 0 0 0 0 0 0 1.2677 1.3200 -1.2873 C 0 0 0 0 0 0 -1.0329 -1.4787 -0.6704 F 0 0 0 0 0 0 13.6538 5.5744 4.6991 H 0 0 0 0 0 0 13.3856 7.2897 4.3034 H 0 0 0 0 0 0 14.8244 6.7941 5.1863 H 0 0 0 0 0 0 11.3816 6.0430 4.2712 H 0 0 0 0 0 0 7.8785 6.0832 6.7815 H 0 0 0 0 0 0 9.2677 6.7490 8.7193 H 0 0 0 0 0 0 12.7828 7.2135 8.3694 H 0 0 0 0 0 0 9.2719 5.4805 3.2641 H 0 0 0 0 0 0 7.4070 4.9672 2.3189 H 0 0 0 0 0 0 5.7857 4.3360 0.9985 H 0 0 0 0 0 0 4.5282 6.4660 1.0175 H 0 0 0 0 0 0 3.2016 5.7165 1.8669 H 0 0 0 0 0 0 4.1559 4.9884 -0.9491 H 0 0 0 0 0 0 2.7174 5.8755 -0.5533 H 0 0 0 0 0 0 3.0422 1.7670 0.5989 H 0 0 0 0 0 0 4.3356 2.5078 -0.3031 H 0 0 0 0 0 0 4.8970 2.3167 2.1071 H 0 0 0 0 0 0 3.4356 3.1572 2.5494 H 0 0 0 0 0 0 -0.8084 2.7330 1.0332 H 0 0 0 0 0 0 -1.8596 0.4800 0.8794 H 0 0 0 0 0 0 1.0609 -0.6967 -2.0504 H 0 0 0 0 0 0 2.1210 1.5497 -1.9090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01095081 > 35.3315 > 7.75294e-05 > 1 > ZINC01095081-1167 $$$$ ZINC01095082 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 14.7377 3.1121 2.5981 C 0 0 0 0 0 0 13.3547 3.7186 2.8405 C 0 0 0 0 0 0 12.5928 3.5815 1.6497 O 0 0 0 0 0 0 11.3027 4.0709 1.6394 C 0 0 0 0 0 0 10.6675 4.6962 2.7411 C 0 0 0 0 0 0 9.3360 5.1547 2.6376 C 0 0 0 0 0 0 8.6436 5.0130 1.4134 C 0 0 0 0 0 0 9.2674 4.3936 0.3151 C 0 0 0 0 0 0 10.5868 3.9243 0.4360 C 0 0 0 0 0 0 11.1996 3.3203 -0.6166 O 0 0 0 0 0 0 8.7081 5.7999 3.8058 C 0 0 0 0 0 0 7.5408 5.5322 4.2832 N 0 0 0 0 0 0 6.8174 4.5014 3.7744 N 0 0 0 0 0 0 5.5760 4.1833 4.1689 C 0 0 0 0 0 0 4.9581 4.8044 5.0318 O 0 0 0 0 0 0 4.9265 2.9740 3.4817 C 0 0 0 0 0 0 3.7004 3.4035 2.6573 C 0 0 0 0 0 0 2.9999 2.1896 2.0222 C 0 0 0 0 0 0 2.6253 1.1935 3.0414 N 0 0 0 0 0 0 3.7659 0.7292 3.8548 C 0 0 0 0 0 0 4.5004 1.9127 4.5127 C 0 0 0 0 0 0 1.3264 0.8443 3.2384 C 0 0 0 0 0 0 0.3865 1.4367 2.7093 O 0 0 0 0 0 0 1.0154 -0.3340 4.1216 C 0 0 0 0 0 0 0.0804 -0.1930 5.1707 C 0 0 0 0 0 0 -0.2474 -1.2945 5.9868 C 0 0 0 0 0 0 0.3443 -2.5489 5.7484 C 0 0 0 0 0 0 1.2578 -2.7047 4.6892 C 0 0 0 0 0 0 1.5864 -1.6042 3.8721 C 0 0 0 0 0 0 0.0305 -3.6065 6.5321 F 0 0 0 0 0 0 15.2507 3.6218 1.7822 H 0 0 0 0 0 0 15.3614 3.1942 3.4883 H 0 0 0 0 0 0 14.6619 2.0559 2.3390 H 0 0 0 0 0 0 13.4579 4.7713 3.1087 H 0 0 0 0 0 0 12.8670 3.2000 3.6675 H 0 0 0 0 0 0 11.1834 4.8242 3.6806 H 0 0 0 0 0 0 7.6366 5.3921 1.3066 H 0 0 0 0 0 0 8.7406 4.2845 -0.6220 H 0 0 0 0 0 0 12.0826 3.0862 -0.3618 H 0 0 0 0 0 0 9.2937 6.5662 4.3153 H 0 0 0 0 0 0 7.2748 3.9552 3.0607 H 0 0 0 0 0 0 5.6541 2.5215 2.8064 H 0 0 0 0 0 0 3.9982 4.1072 1.8788 H 0 0 0 0 0 0 2.9905 3.9374 3.2929 H 0 0 0 0 0 0 3.6663 1.7098 1.3047 H 0 0 0 0 0 0 2.1454 2.5357 1.4377 H 0 0 0 0 0 0 3.4790 0.0442 4.6513 H 0 0 0 0 0 0 4.4484 0.1749 3.2096 H 0 0 0 0 0 0 5.3729 1.5495 5.0578 H 0 0 0 0 0 0 3.8461 2.3659 5.2606 H 0 0 0 0 0 0 -0.3874 0.7656 5.3484 H 0 0 0 0 0 0 -0.9574 -1.1821 6.7928 H 0 0 0 0 0 0 1.6981 -3.6732 4.5034 H 0 0 0 0 0 0 2.2762 -1.7376 3.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01095082 > 37.3334 > 6.41898e-05 > 1 > ZINC01095082-1168 $$$$ ZINC01095486 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.7887 10.6798 6.5058 C 0 0 0 0 0 0 -7.9191 9.1845 6.7258 C 0 0 0 0 0 0 -6.9626 8.3062 6.1737 C 0 0 0 0 0 0 -7.0591 6.9138 6.3726 C 0 0 0 0 0 0 -8.1497 6.3991 7.1141 C 0 0 0 0 0 0 -9.1067 7.2713 7.6664 C 0 0 0 0 0 0 -8.9936 8.6610 7.4777 C 0 0 0 0 0 0 -10.3067 9.8112 8.2408 Br 0 0 0 0 0 0 -6.0920 6.0950 5.7853 N 0 0 0 0 0 0 -5.5394 5.1814 6.4760 C 0 0 0 0 0 0 -4.5188 4.2355 5.9734 C 0 0 0 0 0 0 -3.8911 3.2554 6.7871 C 0 0 0 0 0 0 -3.0046 2.5765 5.9994 C 0 0 0 0 0 0 -3.0775 3.1167 4.7193 N 0 0 0 0 0 0 -4.0203 4.1417 4.6991 C 0 0 0 0 0 0 -4.3373 4.9218 3.4559 C 0 0 0 0 0 0 -2.3069 2.6869 3.6198 C 0 0 0 0 0 0 -2.6804 1.5254 2.9118 C 0 0 0 0 0 0 -1.9086 1.0956 1.8132 C 0 0 0 0 0 0 -0.7677 1.8294 1.4336 C 0 0 0 0 0 0 -0.3944 2.9939 2.1341 C 0 0 0 0 0 0 -1.1672 3.4225 3.2328 C 0 0 0 0 0 0 0.1945 1.2812 0.0263 S 0 0 0 0 0 0 0.6933 -0.0767 0.2751 O 0 0 0 0 0 0 1.0960 2.3675 -0.3780 O 0 0 0 0 0 0 -0.9717 1.1562 -1.2030 N 0 0 0 0 0 0 -2.0752 1.4556 6.3401 C 0 0 0 0 0 0 -8.6679 11.0638 5.9878 H 0 0 0 0 0 0 -7.7003 11.1967 7.4618 H 0 0 0 0 0 0 -6.9104 10.9220 5.9073 H 0 0 0 0 0 0 -6.1408 8.6995 5.5928 H 0 0 0 0 0 0 -8.2670 5.3349 7.2564 H 0 0 0 0 0 0 -9.9359 6.8749 8.2330 H 0 0 0 0 0 0 -5.8025 5.0535 7.5304 H 0 0 0 0 0 0 -4.0650 3.0715 7.8376 H 0 0 0 0 0 0 -5.4154 5.0225 3.3295 H 0 0 0 0 0 0 -3.9167 5.9254 3.5174 H 0 0 0 0 0 0 -3.9532 4.4497 2.5527 H 0 0 0 0 0 0 -3.5567 0.9698 3.2137 H 0 0 0 0 0 0 -2.1779 0.2080 1.2590 H 0 0 0 0 0 0 0.4812 3.5481 1.8282 H 0 0 0 0 0 0 -0.8900 4.3118 3.7807 H 0 0 0 0 0 0 -0.5731 0.6030 -1.9586 H 0 0 0 0 0 0 -1.2002 2.0924 -1.5293 H 0 0 0 0 0 0 -1.0452 1.7122 6.0906 H 0 0 0 0 0 0 -2.1125 1.2282 7.4055 H 0 0 0 0 0 0 -2.3413 0.5492 5.7961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01095486 > -8.09606 > 0.000107084 > 1 > ZINC01095486-1169 $$$$ ZINC01095518 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7008 -6.9936 -1.9897 C 0 0 0 0 0 0 -1.0358 -7.4306 -0.6818 O 0 0 0 0 0 0 -1.5897 -6.5223 0.1972 C 0 0 0 0 0 0 -1.8750 -5.1739 -0.1355 C 0 0 0 0 0 0 -2.4434 -4.2883 0.8064 C 0 0 0 0 0 0 -2.7330 -4.7685 2.1036 C 0 0 0 0 0 0 -2.4541 -6.1030 2.4486 C 0 0 0 0 0 0 -1.8872 -6.9768 1.5002 C 0 0 0 0 0 0 -1.6255 -8.2700 1.8543 O 0 0 0 0 0 0 -2.8039 -6.6682 4.0434 Cl 0 0 0 0 0 0 -2.7374 -2.9094 0.3695 C 0 0 0 0 0 0 -3.7099 -2.0746 0.8013 C 0 0 0 0 0 0 -4.6757 -2.4235 1.7925 C 0 0 0 0 0 0 -5.4651 -2.7337 2.5814 N 0 0 0 0 0 0 -3.7757 -0.7206 0.2573 C 0 0 0 0 0 0 -2.7609 -0.0632 0.0176 O 0 0 0 0 0 0 -5.0140 -0.1877 0.0989 N 0 0 0 0 0 0 -5.2022 1.2613 -0.0509 C 0 0 0 0 0 0 -5.5633 1.5986 -1.5031 C 0 0 0 0 0 0 -6.7581 0.8681 -1.9267 N 0 0 0 0 0 0 -6.6735 -0.5779 -1.7208 C 0 0 0 0 0 0 -6.2201 -0.9420 -0.2914 C 0 0 0 0 0 0 -7.8246 1.4668 -2.5103 C 0 0 0 0 0 0 -8.5306 0.8234 -3.5531 C 0 0 0 0 0 0 -9.6401 1.4432 -4.1606 C 0 0 0 0 0 0 -10.0607 2.7153 -3.7307 C 0 0 0 0 0 0 -9.3685 3.3649 -2.6920 C 0 0 0 0 0 0 -8.2580 2.7445 -2.0868 C 0 0 0 0 0 0 -0.2638 -7.8243 -2.5437 H 0 0 0 0 0 0 -1.5836 -6.6613 -2.5374 H 0 0 0 0 0 0 0.0365 -6.1901 -1.9657 H 0 0 0 0 0 0 -1.6655 -4.7981 -1.1251 H 0 0 0 0 0 0 -3.1478 -4.1273 2.8655 H 0 0 0 0 0 0 -1.8753 -8.4360 2.7515 H 0 0 0 0 0 0 -2.0583 -2.5286 -0.3827 H 0 0 0 0 0 0 -6.0055 1.5823 0.6135 H 0 0 0 0 0 0 -4.3229 1.8312 0.2552 H 0 0 0 0 0 0 -4.7368 1.3226 -2.1601 H 0 0 0 0 0 0 -5.6819 2.6758 -1.6190 H 0 0 0 0 0 0 -5.9750 -0.9895 -2.4509 H 0 0 0 0 0 0 -7.6374 -1.0525 -1.9094 H 0 0 0 0 0 0 -6.0942 -2.0233 -0.2573 H 0 0 0 0 0 0 -7.0161 -0.7069 0.4171 H 0 0 0 0 0 0 -8.2180 -0.1456 -3.9113 H 0 0 0 0 0 0 -10.1662 0.9418 -4.9597 H 0 0 0 0 0 0 -10.9124 3.1911 -4.1956 H 0 0 0 0 0 0 -9.6908 4.3389 -2.3543 H 0 0 0 0 0 0 -7.7573 3.2552 -1.2785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01095518 > 32.9771 > 0.000111816 > 1 > ZINC01095518-1170 $$$$ ZINC01097438 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.2345 8.5818 -2.5401 C 0 0 0 0 0 0 9.3446 7.5554 -1.8703 C 0 0 0 0 0 0 9.7499 6.9434 -0.6678 C 0 0 0 0 0 0 8.9261 5.9867 -0.0437 C 0 0 0 0 0 0 7.6827 5.6292 -0.6193 C 0 0 0 0 0 0 7.2854 6.2457 -1.8251 C 0 0 0 0 0 0 8.1096 7.2020 -2.4483 C 0 0 0 0 0 0 6.7876 4.6764 -0.0618 N 0 0 0 0 0 0 6.8761 3.9306 1.0534 C 0 0 0 0 0 0 7.8170 3.9438 1.8439 O 0 0 0 0 0 0 5.6878 3.0040 1.3242 C 0 0 0 0 0 0 4.7465 3.1198 0.2595 O 0 0 0 0 0 0 3.5832 2.3849 0.3181 C 0 0 0 0 0 0 3.2666 1.4806 1.3609 C 0 0 0 0 0 0 2.0520 0.7675 1.3401 C 0 0 0 0 0 0 1.1296 0.9424 0.2881 C 0 0 0 0 0 0 1.4514 1.8390 -0.7541 C 0 0 0 0 0 0 2.6637 2.5534 -0.7381 C 0 0 0 0 0 0 3.0671 3.7514 -2.1637 Br 0 0 0 0 0 0 -0.1294 0.1757 0.3161 C 0 0 0 0 0 0 -1.3859 0.5792 0.0232 C 0 0 0 0 0 0 -1.8730 1.9085 -0.2911 C 0 0 0 0 0 0 -1.2845 2.9825 -0.3707 O 0 0 0 0 0 0 -3.1819 1.7329 -0.4681 N 0 0 0 0 0 0 -3.5772 0.4725 -0.2917 C 0 0 0 0 0 0 -4.7200 0.0453 -0.3898 O 0 0 0 0 0 0 -2.4958 -0.2374 0.0156 N 0 0 0 0 0 0 10.8202 9.1298 -1.8015 H 0 0 0 0 0 0 10.9222 8.0906 -3.2288 H 0 0 0 0 0 0 9.6421 9.3045 -3.1019 H 0 0 0 0 0 0 10.6959 7.2028 -0.2152 H 0 0 0 0 0 0 9.2757 5.5442 0.8761 H 0 0 0 0 0 0 6.3417 5.9901 -2.2855 H 0 0 0 0 0 0 7.7882 7.6615 -3.3717 H 0 0 0 0 0 0 5.9314 4.5127 -0.5739 H 0 0 0 0 0 0 5.2344 3.2887 2.2748 H 0 0 0 0 0 0 6.0550 1.9799 1.4055 H 0 0 0 0 0 0 3.9379 1.3157 2.1897 H 0 0 0 0 0 0 1.8281 0.0857 2.1485 H 0 0 0 0 0 0 0.7755 1.9889 -1.5826 H 0 0 0 0 0 0 0.0041 -0.8717 0.5433 H 0 0 0 0 0 0 -3.8128 2.4805 -0.7001 H 0 0 0 0 0 0 -2.4800 -1.2262 0.2063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC01097438 > -1.66193 > 0.000114168 > 1 > ZINC01097438-1171 $$$$ ZINC01099429 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0808 6.9152 1.5922 C 0 0 0 0 0 0 -0.5132 5.6982 2.2712 C 0 0 0 0 0 0 -0.4882 5.5849 3.6749 C 0 0 0 0 0 0 -1.0462 4.4558 4.3053 C 0 0 0 0 0 0 -1.6328 3.4200 3.5365 C 0 0 0 0 0 0 -1.6481 3.5388 2.1304 C 0 0 0 0 0 0 -1.1009 4.6763 1.5010 C 0 0 0 0 0 0 -2.1952 2.5407 1.4208 N 0 0 0 0 0 0 -1.5669 1.7905 0.0100 S 0 0 0 0 0 0 -1.7195 2.7682 -1.0776 O 0 0 0 0 0 0 -2.2169 0.4732 -0.0385 O 0 0 0 0 0 0 0.1687 1.5773 0.4011 C 0 0 0 0 0 0 1.1147 2.5094 -0.0638 C 0 0 0 0 0 0 2.4741 2.3533 0.2716 C 0 0 0 0 0 0 2.8903 1.2654 1.0798 C 0 0 0 0 0 0 1.9312 0.3285 1.5258 C 0 0 0 0 0 0 0.5709 0.4862 1.1931 C 0 0 0 0 0 0 4.2445 1.0367 1.4426 N 0 0 0 0 0 0 5.2700 1.9047 1.4761 C 0 0 0 0 0 0 5.1722 3.1152 1.2867 O 0 0 0 0 0 0 6.5830 1.3055 1.8880 C 0 0 0 0 0 0 7.4896 2.0650 2.6609 C 0 0 0 0 0 0 8.7323 1.5220 3.0434 C 0 0 0 0 0 0 9.0814 0.2172 2.6459 C 0 0 0 0 0 0 8.1922 -0.5395 1.8601 C 0 0 0 0 0 0 6.9504 0.0022 1.4778 C 0 0 0 0 0 0 8.6220 -2.1331 1.3621 Cl 0 0 0 0 0 0 -2.1892 2.2757 4.0740 O 0 0 0 0 0 0 -2.2270 2.1510 5.4880 C 0 0 0 0 0 0 -0.6816 7.6837 1.4623 H 0 0 0 0 0 0 0.8955 7.3347 2.1833 H 0 0 0 0 0 0 0.4782 6.6572 0.6099 H 0 0 0 0 0 0 -0.0433 6.3655 4.2755 H 0 0 0 0 0 0 -1.0075 4.4082 5.3822 H 0 0 0 0 0 0 -1.1354 4.7700 0.4250 H 0 0 0 0 0 0 -2.6724 1.8804 2.0153 H 0 0 0 0 0 0 0.7916 3.3413 -0.6727 H 0 0 0 0 0 0 3.1796 3.0788 -0.1064 H 0 0 0 0 0 0 2.2251 -0.5138 2.1353 H 0 0 0 0 0 0 -0.1694 -0.2201 1.5399 H 0 0 0 0 0 0 4.4705 0.1102 1.7649 H 0 0 0 0 0 0 7.2288 3.0712 2.9614 H 0 0 0 0 0 0 9.4186 2.1083 3.6375 H 0 0 0 0 0 0 10.0342 -0.2016 2.9356 H 0 0 0 0 0 0 6.2951 -0.5897 0.8556 H 0 0 0 0 0 0 -2.7148 1.2132 5.7536 H 0 0 0 0 0 0 -1.2227 2.1316 5.9133 H 0 0 0 0 0 0 -2.7984 2.9602 5.9449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01099429 > -15.9768 > 7.87465e-05 > 1 > ZINC01099429-1172 $$$$ ZINC01102188 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.0213 7.8410 0.2915 C 0 0 0 0 0 0 -2.4473 6.4445 -0.0316 C 0 0 0 0 0 0 -3.6795 6.0347 -0.4788 C 0 0 0 0 0 0 -3.7468 4.3106 -0.7317 S 0 0 0 0 0 0 -2.0657 4.2159 -0.2086 C 0 0 0 0 0 0 -1.5354 5.3958 0.1176 N 0 0 0 0 0 0 -1.2538 3.0704 -0.1063 N 0 0 0 0 0 0 -1.5706 1.7982 -0.3915 C 0 0 0 0 0 0 -2.6925 1.4303 -0.7396 O 0 0 0 0 0 0 -0.4904 0.7976 -0.1919 C 0 0 0 0 0 0 -0.5419 -0.5416 0.1497 C 0 0 0 0 0 0 0.7804 -1.1359 0.2023 C 0 0 0 0 0 0 1.2380 -2.4348 0.5151 C 0 0 0 0 0 0 2.6169 -2.7271 0.4784 C 0 0 0 0 0 0 3.5370 -1.7131 0.1289 C 0 0 0 0 0 0 3.1534 -0.4508 -0.1739 N 0 0 0 0 0 0 1.8105 -0.2047 -0.1298 C 0 0 0 0 0 0 1.1370 1.3715 -0.4942 S 0 0 0 0 0 0 4.9918 -1.9731 0.0688 C 0 0 0 0 0 0 5.4895 -3.2195 -0.3736 C 0 0 0 0 0 0 6.8738 -3.4786 -0.4232 C 0 0 0 0 0 0 7.8025 -2.4869 -0.0255 C 0 0 0 0 0 0 7.3122 -1.2439 0.4158 C 0 0 0 0 0 0 5.9278 -0.9901 0.4622 C 0 0 0 0 0 0 9.1701 -2.6509 -0.0396 O 0 0 0 0 0 0 9.6913 -3.8911 -0.4939 C 0 0 0 0 0 0 -1.6903 -1.3072 0.4359 N 0 0 0 0 0 0 -1.7127 7.9253 1.3336 H 0 0 0 0 0 0 -1.1782 8.1468 -0.3282 H 0 0 0 0 0 0 -2.8280 8.5553 0.1273 H 0 0 0 0 0 0 -4.5535 6.6367 -0.6759 H 0 0 0 0 0 0 -0.3111 3.2385 0.2014 H 0 0 0 0 0 0 0.5216 -3.1934 0.7884 H 0 0 0 0 0 0 2.9653 -3.7178 0.7311 H 0 0 0 0 0 0 4.8027 -3.9886 -0.6934 H 0 0 0 0 0 0 7.1969 -4.4467 -0.7733 H 0 0 0 0 0 0 8.0073 -0.4758 0.7216 H 0 0 0 0 0 0 5.5790 -0.0271 0.8059 H 0 0 0 0 0 0 9.3586 -4.7177 0.1353 H 0 0 0 0 0 0 9.4086 -4.0870 -1.5291 H 0 0 0 0 0 0 10.7799 -3.8613 -0.4499 H 0 0 0 0 0 0 -2.5924 -0.9058 0.1972 H 0 0 0 0 0 0 -1.6604 -2.3159 0.4001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01102188 > 23.9072 > 0.000191817 > 1 > ZINC01102188-1173 $$$$ ZINC01102351 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0536 2.9662 3.7083 C 0 0 0 0 0 0 -1.5527 3.5482 4.8901 C 0 0 0 0 0 0 -2.3828 4.6822 4.8236 C 0 0 0 0 0 0 -2.7106 5.2409 3.5728 C 0 0 0 0 0 0 -2.2114 4.6590 2.3906 C 0 0 0 0 0 0 -1.3913 3.5106 2.4467 C 0 0 0 0 0 0 -0.8578 2.9125 1.1785 C 0 0 0 0 0 0 -0.6189 3.6113 0.1940 O 0 0 0 0 0 0 -0.7433 1.5770 1.1824 N 0 0 0 0 0 0 -0.2396 0.6672 0.1393 C 0 0 0 0 0 0 1.1764 1.0770 -0.3629 C 0 0 0 0 0 0 2.2410 1.0552 0.7514 C 0 0 0 0 0 0 2.3231 -0.3267 1.4157 C 0 0 0 0 0 0 0.9479 -0.7774 1.9284 C 0 0 0 0 0 0 -0.1060 -0.7342 0.8031 C 0 0 0 0 0 0 -1.2283 0.5997 -1.0600 C 0 0 0 0 0 0 -1.7456 -0.4713 -1.3732 O 0 0 0 0 0 0 -1.4856 1.7600 -1.6865 N 0 0 0 0 0 0 -2.3273 2.0392 -2.7942 C 0 0 0 0 0 0 -2.7919 1.0551 -3.7006 C 0 0 0 0 0 0 -3.6134 1.4215 -4.7846 C 0 0 0 0 0 0 -3.9710 2.7683 -4.9773 C 0 0 0 0 0 0 -3.5035 3.7524 -4.0872 C 0 0 0 0 0 0 -2.6822 3.3892 -3.0025 C 0 0 0 0 0 0 -5.0798 3.2601 -6.4422 Br 0 0 0 0 0 0 -2.8582 5.2341 5.9753 O 0 0 0 0 0 0 -0.4008 2.1090 3.7851 H 0 0 0 0 0 0 -1.2937 3.1291 5.8519 H 0 0 0 0 0 0 -3.3402 6.1159 3.5060 H 0 0 0 0 0 0 -2.4606 5.0959 1.4337 H 0 0 0 0 0 0 -1.0628 1.1239 2.0224 H 0 0 0 0 0 0 1.4859 0.3936 -1.1561 H 0 0 0 0 0 0 1.1646 2.0634 -0.8273 H 0 0 0 0 0 0 2.0140 1.8142 1.5010 H 0 0 0 0 0 0 3.2136 1.3222 0.3364 H 0 0 0 0 0 0 3.0410 -0.3055 2.2368 H 0 0 0 0 0 0 2.7017 -1.0552 0.6968 H 0 0 0 0 0 0 0.6411 -0.1467 2.7630 H 0 0 0 0 0 0 1.0191 -1.7907 2.3258 H 0 0 0 0 0 0 -1.0711 -1.0645 1.1916 H 0 0 0 0 0 0 0.1708 -1.4730 0.0478 H 0 0 0 0 0 0 -1.0664 2.5658 -1.2272 H 0 0 0 0 0 0 -2.5275 0.0143 -3.5898 H 0 0 0 0 0 0 -3.9685 0.6679 -5.4717 H 0 0 0 0 0 0 -3.7759 4.7862 -4.2396 H 0 0 0 0 0 0 -2.3297 4.1568 -2.3278 H 0 0 0 0 0 0 -3.3960 5.9984 5.8381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01102351 > -15.8574 > 6.0774e-05 > 1 > ZINC01102351-1174 $$$$ ZINC01103475 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7374 4.4951 0.9709 C 0 0 0 0 0 0 2.2577 4.8202 0.6793 C 0 0 1 0 0 0 1.7465 4.8755 1.6405 H 0 0 0 0 0 0 2.0977 6.2145 0.0382 C 0 0 0 0 0 0 2.6421 7.1816 0.5698 O 0 0 0 0 0 0 1.3564 6.3250 -1.0789 N 0 0 0 0 0 0 1.1306 7.4883 -1.7327 N 0 0 0 0 0 0 0.4343 7.4294 -2.8108 C 0 0 0 0 0 0 0.1231 8.6281 -3.6045 C 0 0 0 0 0 0 -0.6433 8.4941 -4.7831 C 0 0 0 0 0 0 -0.9656 9.6248 -5.5754 C 0 0 0 0 0 0 -0.5059 10.8961 -5.1653 C 0 0 0 0 0 0 0.2600 11.0370 -3.9905 C 0 0 0 0 0 0 0.5736 9.9089 -3.2134 C 0 0 0 0 0 0 0.8147 12.5991 -3.5030 Cl 0 0 0 0 0 0 -0.8008 12.0044 -5.9072 O 0 0 0 0 0 0 -1.7096 9.5626 -6.7361 O 0 0 0 0 0 0 -2.1706 8.2969 -7.1826 C 0 0 0 0 0 0 1.5965 3.7682 -0.0900 N 0 0 0 0 0 0 0.3194 3.2623 0.0730 C 0 0 0 0 0 0 -0.7411 3.4625 0.9754 C 0 0 0 0 0 0 -1.9298 2.7277 0.7958 C 0 0 0 0 0 0 -2.0411 1.8137 -0.2744 C 0 0 0 0 0 0 -0.9688 1.6303 -1.1743 C 0 0 0 0 0 0 0.2290 2.3594 -1.0095 C 0 0 0 0 0 0 1.3994 2.3871 -1.7462 N 0 0 0 0 0 0 2.2116 3.2288 -1.1837 N 0 0 0 0 0 0 4.1717 5.2284 1.6519 H 0 0 0 0 0 0 3.8404 3.5150 1.4367 H 0 0 0 0 0 0 4.3392 4.5012 0.0613 H 0 0 0 0 0 0 0.9437 5.4968 -1.4842 H 0 0 0 0 0 0 0.0534 6.4700 -3.1661 H 0 0 0 0 0 0 -0.9794 7.5092 -5.0685 H 0 0 0 0 0 0 1.1623 10.0363 -2.3156 H 0 0 0 0 0 0 -0.4295 12.7842 -5.5210 H 0 0 0 0 0 0 -2.7292 8.4262 -8.1096 H 0 0 0 0 0 0 -1.3406 7.6204 -7.3905 H 0 0 0 0 0 0 -2.8415 7.8375 -6.4557 H 0 0 0 0 0 0 -0.6487 4.1619 1.7936 H 0 0 0 0 0 0 -2.7564 2.8619 1.4795 H 0 0 0 0 0 0 -2.9535 1.2505 -0.4075 H 0 0 0 0 0 0 -1.0600 0.9333 -1.9943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01103475 > 2_S_19_4_1_3 > 15.0989 > 7.69163e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC01103475-1175 $$$$ ZINC01103477 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3226 0.4159 1.1716 C 0 0 0 0 0 0 -2.8672 1.8404 0.7926 C 0 0 2 0 0 0 -2.5725 2.3388 1.7162 H 0 0 0 0 0 0 -4.0307 2.6752 0.2183 C 0 0 0 0 0 0 -5.0919 2.7260 0.8393 O 0 0 0 0 0 0 -3.8389 3.3292 -0.9415 N 0 0 0 0 0 0 -4.7723 4.1008 -1.5457 N 0 0 0 0 0 0 -4.4554 4.6302 -2.6726 C 0 0 0 0 0 0 -5.3871 5.4884 -3.4204 C 0 0 0 0 0 0 -4.9785 6.0357 -4.6565 C 0 0 0 0 0 0 -5.8463 6.8683 -5.4074 C 0 0 0 0 0 0 -7.1342 7.1446 -4.8970 C 0 0 0 0 0 0 -7.5488 6.6012 -3.6643 C 0 0 0 0 0 0 -6.6800 5.7768 -2.9290 C 0 0 0 0 0 0 -9.1276 6.9487 -3.0542 Cl 0 0 0 0 0 0 -7.9926 7.9439 -5.5969 O 0 0 0 0 0 0 -5.5090 7.4342 -6.6201 O 0 0 0 0 0 0 -4.2282 7.1607 -7.1666 C 0 0 0 0 0 0 -1.6935 1.8377 -0.0781 N 0 0 0 0 0 0 -0.5935 2.6753 -0.0348 C 0 0 0 0 0 0 -0.1462 3.7166 0.7986 C 0 0 0 0 0 0 1.0756 4.3489 0.4946 C 0 0 0 0 0 0 1.8246 3.9367 -0.6289 C 0 0 0 0 0 0 1.3572 2.8940 -1.4581 C 0 0 0 0 0 0 0.1343 2.2505 -1.1685 C 0 0 0 0 0 0 -0.5502 1.2383 -1.8167 N 0 0 0 0 0 0 -1.6386 0.9962 -1.1525 N 0 0 0 0 0 0 -3.7118 -0.1266 0.3092 H 0 0 0 0 0 0 -2.4985 -0.1623 1.5897 H 0 0 0 0 0 0 -4.1150 0.4454 1.9208 H 0 0 0 0 0 0 -2.9534 3.2416 -1.4197 H 0 0 0 0 0 0 -3.4698 4.4493 -3.1058 H 0 0 0 0 0 0 -3.9883 5.8057 -5.0183 H 0 0 0 0 0 0 -7.0155 5.3687 -1.9857 H 0 0 0 0 0 0 -8.8172 8.0414 -5.1433 H 0 0 0 0 0 0 -4.1301 7.6745 -8.1229 H 0 0 0 0 0 0 -3.4312 7.5223 -6.5157 H 0 0 0 0 0 0 -4.0922 6.0942 -7.3508 H 0 0 0 0 0 0 -0.7232 4.0259 1.6581 H 0 0 0 0 0 0 1.4412 5.1487 1.1234 H 0 0 0 0 0 0 2.7621 4.4227 -0.8575 H 0 0 0 0 0 0 1.9313 2.5850 -2.3192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01103477 > 2_R_19_4_1_3 > 15.0989 > 9.77003e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC01103477-1176 $$$$ ZINC01104522 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -8.5462 0.6128 0.3007 C 0 0 0 0 0 0 -8.6522 1.9629 -0.2629 N 0 0 0 0 0 0 -8.6006 2.0372 -1.7276 C 0 0 0 0 0 0 -8.0054 3.2834 0.6490 S 0 0 0 0 0 0 -8.3592 3.0512 2.0568 O 0 0 0 0 0 0 -8.4007 4.5204 -0.0390 O 0 0 0 0 0 0 -6.2348 3.0664 0.4631 C 0 0 0 0 0 0 -5.5779 3.6111 -0.6564 C 0 0 0 0 0 0 -4.1888 3.4288 -0.8079 C 0 0 0 0 0 0 -3.4514 2.7239 0.1739 C 0 0 0 0 0 0 -4.1235 2.1664 1.2836 C 0 0 0 0 0 0 -5.5136 2.3444 1.4336 C 0 0 0 0 0 0 -2.0584 2.4741 0.0359 N 0 0 0 0 0 0 -1.0493 3.3602 -0.2038 C 0 0 0 0 0 0 -1.2445 5.0262 -0.2317 S 0 0 0 0 0 0 0.0956 2.6369 -0.3763 N 0 0 0 0 0 0 1.3726 3.0074 -0.6249 C 0 0 0 0 0 0 1.7861 4.1585 -0.7448 O 0 0 0 0 0 0 2.2173 1.8268 -0.7320 C 0 0 0 0 0 0 3.5278 1.9451 -1.0303 C 0 0 0 0 0 0 4.5063 0.8431 -1.1571 C 0 0 0 0 0 0 4.1875 -0.4734 -0.7461 C 0 0 0 0 0 0 5.1183 -1.5184 -0.8861 C 0 0 0 0 0 0 6.3804 -1.2607 -1.4452 C 0 0 0 0 0 0 6.7095 0.0408 -1.8639 C 0 0 0 0 0 0 5.7797 1.1033 -1.7277 C 0 0 0 0 0 0 6.0506 2.3956 -2.1307 O 0 0 0 0 0 0 7.3239 2.6852 -2.6886 C 0 0 0 0 0 0 -8.8368 0.6191 1.3523 H 0 0 0 0 0 0 -9.2072 -0.0787 -0.2221 H 0 0 0 0 0 0 -7.5218 0.2475 0.2279 H 0 0 0 0 0 0 -8.9129 3.0259 -2.0672 H 0 0 0 0 0 0 -7.5875 1.8537 -2.0854 H 0 0 0 0 0 0 -9.2724 1.3054 -2.1766 H 0 0 0 0 0 0 -6.1441 4.1676 -1.3893 H 0 0 0 0 0 0 -3.6929 3.8463 -1.6731 H 0 0 0 0 0 0 -3.5787 1.6157 2.0367 H 0 0 0 0 0 0 -6.0332 1.9370 2.2888 H 0 0 0 0 0 0 -1.7949 1.5254 0.2408 H 0 0 0 0 0 0 -0.0067 1.6415 -0.3342 H 0 0 0 0 0 0 1.7919 0.8497 -0.5743 H 0 0 0 0 0 0 3.9259 2.9400 -1.1857 H 0 0 0 0 0 0 3.2321 -0.7045 -0.3042 H 0 0 0 0 0 0 4.8648 -2.5177 -0.5625 H 0 0 0 0 0 0 7.0982 -2.0609 -1.5540 H 0 0 0 0 0 0 7.6879 0.1969 -2.2907 H 0 0 0 0 0 0 7.3716 3.7445 -2.9411 H 0 0 0 0 0 0 8.1267 2.4800 -1.9793 H 0 0 0 0 0 0 7.4955 2.1207 -3.6060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01104522 > 8.46907 > 6.27058e-05 > 1 > ZINC01104522-1177 $$$$ ZINC01106947 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.5769 -4.6873 3.5621 C 0 0 0 0 0 0 -0.8366 -5.5293 2.5133 C 0 0 0 0 0 0 0.0356 -4.6805 1.5917 C 0 0 0 0 0 0 1.3409 -4.4701 1.8490 C 0 0 0 0 0 0 2.1690 -3.7339 1.0424 N 0 0 0 0 0 0 1.6082 -2.9448 -0.0380 C 0 0 2 0 0 0 1.5225 -1.9140 0.3085 H 0 0 0 0 0 0 0.2635 -3.4217 -0.4647 N 0 0 0 0 0 0 -0.5670 -4.1345 0.3630 C 0 0 0 0 0 0 -1.7553 -4.3253 0.0853 O 0 0 0 0 0 0 -0.2414 -2.9188 -1.7127 C 0 0 0 0 0 0 -0.8183 -3.7954 -2.6646 C 0 0 0 0 0 0 -1.2811 -3.3071 -3.9010 C 0 0 0 0 0 0 -1.1751 -1.9372 -4.2026 C 0 0 0 0 0 0 -0.6080 -1.0550 -3.2646 C 0 0 0 0 0 0 -0.1419 -1.5413 -2.0280 C 0 0 0 0 0 0 2.8320 -3.0143 -1.3885 S 0 0 0 0 0 0 2.8717 -4.8057 -1.7607 C 0 0 0 0 0 0 2.6342 -5.1632 -3.2288 C 0 0 0 0 0 0 2.8789 -6.3055 -3.6077 O 0 0 0 0 0 0 2.1709 -4.1800 -4.0185 N 0 0 0 0 0 0 1.8304 -4.1958 -5.3996 C 0 0 0 0 0 0 1.4578 -5.3905 -6.0626 C 0 0 0 0 0 0 1.0927 -5.3736 -7.4202 C 0 0 0 0 0 0 1.0881 -4.1612 -8.1301 C 0 0 0 0 0 0 1.4434 -2.9636 -7.4842 C 0 0 0 0 0 0 1.8106 -2.9682 -6.1162 C 0 0 0 0 0 0 2.1904 -1.6467 -5.4548 C 0 0 0 0 0 0 1.4213 -1.4951 -8.3962 Cl 0 0 0 0 0 0 1.9936 -4.9634 2.9107 O 0 0 0 0 0 0 -2.1793 -5.3207 4.2135 H 0 0 0 0 0 0 -0.8760 -4.1357 4.1894 H 0 0 0 0 0 0 -2.2461 -3.9677 3.0890 H 0 0 0 0 0 0 -1.5517 -6.1043 1.9230 H 0 0 0 0 0 0 -0.2179 -6.2708 3.0191 H 0 0 0 0 0 0 3.0603 -3.4002 1.3846 H 0 0 0 0 0 0 -0.9079 -4.8521 -2.4537 H 0 0 0 0 0 0 -1.7152 -3.9870 -4.6201 H 0 0 0 0 0 0 -1.5307 -1.5651 -5.1529 H 0 0 0 0 0 0 -0.5336 -0.0018 -3.4947 H 0 0 0 0 0 0 0.2819 -0.8394 -1.3253 H 0 0 0 0 0 0 3.8404 -5.2017 -1.4562 H 0 0 0 0 0 0 2.1249 -5.3351 -1.1696 H 0 0 0 0 0 0 2.0852 -3.2880 -3.5535 H 0 0 0 0 0 0 1.4353 -6.3371 -5.5432 H 0 0 0 0 0 0 0.8142 -6.2926 -7.9147 H 0 0 0 0 0 0 0.8093 -4.1468 -9.1736 H 0 0 0 0 0 0 3.1372 -1.2904 -5.8611 H 0 0 0 0 0 0 1.4305 -0.8923 -5.6595 H 0 0 0 0 0 0 2.2918 -1.7025 -4.3730 H 0 0 0 0 0 0 2.9187 -4.9873 2.7277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01106947 > 6_R_17_8_5_7 > 38.281 > 6.08844e-05 > 1 > 6_R_17_8_5_7 > 6_R_17_8_5_7 > ZINC01106947-1178 $$$$ ZINC01107389 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.3827 2.2148 -0.1329 C 0 0 0 0 0 0 -1.2816 2.7337 0.8361 O 0 0 0 0 0 0 -2.4307 2.0226 1.1033 C 0 0 0 0 0 0 -2.7965 0.8197 0.4486 C 0 0 0 0 0 0 -3.9946 0.1599 0.7863 C 0 0 0 0 0 0 -4.8389 0.6886 1.7821 C 0 0 0 0 0 0 -4.4837 1.8855 2.4337 C 0 0 0 0 0 0 -3.2862 2.5438 2.0942 C 0 0 0 0 0 0 -6.1371 -0.0055 2.1280 C 0 0 0 0 0 0 -7.2579 0.5870 1.4223 N 0 0 0 0 0 0 -8.5709 0.1817 1.5581 C 0 0 0 0 0 0 -8.9024 -0.7816 2.3561 N 0 0 0 0 0 0 -10.2162 -1.2304 2.4390 C 0 0 0 0 0 0 -10.6170 -1.9634 3.3393 O 0 0 0 0 0 0 -11.2006 -0.8723 1.3107 C 0 0 0 0 0 0 -11.2487 0.6313 1.0061 C 0 0 2 0 0 0 -11.8966 0.7767 0.1414 H 0 0 0 0 0 0 -9.6119 1.2261 0.5017 S 0 0 0 0 0 0 -11.9062 1.4214 2.1504 C 0 0 0 0 0 0 -13.1205 1.3233 2.3072 O 0 0 0 0 0 0 -11.1016 2.1869 2.9108 N 0 0 0 0 0 0 -11.4100 3.0058 4.0305 C 0 0 0 0 0 0 -10.4194 3.9220 4.4464 C 0 0 0 0 0 0 -10.6412 4.7604 5.5563 C 0 0 0 0 0 0 -11.8532 4.6854 6.2654 C 0 0 0 0 0 0 -12.8423 3.7688 5.8667 C 0 0 0 0 0 0 -12.6240 2.9288 4.7571 C 0 0 0 0 0 0 -12.0646 5.4914 7.3314 F 0 0 0 0 0 0 -0.0125 1.2294 0.1537 H 0 0 0 0 0 0 0.4781 2.8781 -0.2166 H 0 0 0 0 0 0 -0.8489 2.1546 -1.1172 H 0 0 0 0 0 0 -2.1750 0.3820 -0.3172 H 0 0 0 0 0 0 -4.2620 -0.7551 0.2774 H 0 0 0 0 0 0 -5.1252 2.3012 3.1972 H 0 0 0 0 0 0 -3.0159 3.4595 2.5995 H 0 0 0 0 0 0 -6.0686 -1.0664 1.8810 H 0 0 0 0 0 0 -6.3069 0.0553 3.2045 H 0 0 0 0 0 0 -6.9813 1.3022 0.7653 H 0 0 0 0 0 0 -10.9199 -1.4291 0.4165 H 0 0 0 0 0 0 -12.1964 -1.2268 1.5840 H 0 0 0 0 0 0 -10.1355 2.1849 2.6227 H 0 0 0 0 0 0 -9.4807 3.9952 3.9173 H 0 0 0 0 0 0 -9.8834 5.4631 5.8691 H 0 0 0 0 0 0 -13.7694 3.7085 6.4169 H 0 0 0 0 0 0 -13.4023 2.2294 4.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01107389 > 16_S_18_19_15_17 > -26.4681 > 6.67109e-05 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC01107389-1179 $$$$ ZINC01107390 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.4237 -1.4076 -7.8577 C 0 0 0 0 0 0 -10.8270 -2.2447 -6.8782 O 0 0 0 0 0 0 -10.5451 -1.7016 -5.6440 C 0 0 0 0 0 0 -9.9889 -2.5657 -4.6799 C 0 0 0 0 0 0 -9.6675 -2.0985 -3.3911 C 0 0 0 0 0 0 -9.9023 -0.7523 -3.0503 C 0 0 0 0 0 0 -10.4541 0.1224 -4.0065 C 0 0 0 0 0 0 -10.7759 -0.3472 -5.2953 C 0 0 0 0 0 0 -9.5349 -0.2457 -1.6732 C 0 0 0 0 0 0 -8.1031 -0.0497 -1.5444 N 0 0 0 0 0 0 -7.4727 0.3887 -0.3961 C 0 0 0 0 0 0 -8.1395 0.6601 0.6803 N 0 0 0 0 0 0 -7.4992 1.1625 1.8081 C 0 0 0 0 0 0 -8.0157 1.1810 2.9226 O 0 0 0 0 0 0 -6.1216 1.8200 1.6391 C 0 0 0 0 0 0 -5.1180 0.8686 0.9740 C 0 0 1 0 0 0 -5.1130 -0.0680 1.5341 H 0 0 0 0 0 0 -5.6849 0.4691 -0.7040 S 0 0 0 0 0 0 -3.6864 1.4194 1.0562 C 0 0 0 0 0 0 -3.2417 1.7575 2.1505 O 0 0 0 0 0 0 -2.9855 1.4794 -0.0912 N 0 0 0 0 0 0 -1.6600 1.9355 -0.3270 C 0 0 0 0 0 0 -0.9359 2.7562 0.5730 C 0 0 0 0 0 0 0.3696 3.1795 0.2554 C 0 0 0 0 0 0 0.9611 2.7959 -0.9612 C 0 0 0 0 0 0 0.2453 1.9904 -1.8647 C 0 0 0 0 0 0 -1.0604 1.5653 -1.5507 C 0 0 0 0 0 0 2.2147 3.2043 -1.2651 F 0 0 0 0 0 0 -10.7718 -0.5731 -8.1193 H 0 0 0 0 0 0 -11.5995 -1.9850 -8.7653 H 0 0 0 0 0 0 -12.3871 -1.0229 -7.5203 H 0 0 0 0 0 0 -9.8105 -3.6002 -4.9350 H 0 0 0 0 0 0 -9.2441 -2.7778 -2.6650 H 0 0 0 0 0 0 -10.6332 1.1581 -3.7558 H 0 0 0 0 0 0 -11.1988 0.3530 -5.9989 H 0 0 0 0 0 0 -9.8752 -0.9609 -0.9222 H 0 0 0 0 0 0 -10.0521 0.6934 -1.4694 H 0 0 0 0 0 0 -7.5939 -0.2641 -2.3885 H 0 0 0 0 0 0 -5.7654 2.1225 2.6257 H 0 0 0 0 0 0 -6.2311 2.7377 1.0601 H 0 0 0 0 0 0 -3.4748 1.1096 -0.8920 H 0 0 0 0 0 0 -1.3595 3.0823 1.5109 H 0 0 0 0 0 0 0.9195 3.8024 0.9451 H 0 0 0 0 0 0 0.7033 1.7011 -2.7989 H 0 0 0 0 0 0 -1.5913 0.9467 -2.2592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01107390 > 16_R_18_19_15_17 > -25.2639 > 9.84743e-05 > 1 > 16_R_18_19_15_17 > 16_R_18_19_15_17 > ZINC01107390-1180 $$$$ ZINC01107643 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.4307 -3.5564 -1.4750 C 0 0 0 0 0 0 -11.0681 -3.2690 -1.7525 O 0 0 0 0 0 0 -10.3929 -2.4114 -0.9111 C 0 0 0 0 0 0 -9.0441 -2.1552 -1.2212 C 0 0 0 0 0 0 -8.2624 -1.2920 -0.4244 C 0 0 0 0 0 0 -8.8532 -0.6793 0.7017 C 0 0 0 0 0 0 -10.1992 -0.9166 1.0361 C 0 0 0 0 0 0 -10.9681 -1.7867 0.2236 C 0 0 0 0 0 0 -10.6774 -0.2690 2.1546 O 0 0 0 0 0 0 -12.0308 -0.4817 2.5298 C 0 0 0 0 0 0 -6.8614 -1.0383 -0.7636 C 0 0 0 0 0 0 -6.0430 -0.2311 -0.0694 N 0 0 0 0 0 0 -6.2495 0.3029 0.7556 H 0 0 0 0 0 0 -4.8817 -0.2978 -0.7238 C 0 0 0 0 0 0 -4.9365 -1.0999 -1.7850 N 0 0 0 0 0 0 -6.2302 -1.5844 -1.8111 N 0 0 0 0 0 0 -3.4789 0.6109 -0.1810 S 0 0 0 0 0 0 -2.2558 -0.0166 -1.3866 C 0 0 0 0 0 0 -0.8441 0.5484 -1.2249 C 0 0 0 0 0 0 0.0760 0.0350 -1.8558 O 0 0 0 0 0 0 -0.7068 1.5868 -0.3815 N 0 0 0 0 0 0 0.4510 2.3268 -0.0174 C 0 0 0 0 0 0 0.3497 3.1623 1.1162 C 0 0 0 0 0 0 1.4473 3.9392 1.5346 C 0 0 0 0 0 0 2.6575 3.8928 0.8181 C 0 0 0 0 0 0 2.7662 3.0708 -0.3190 C 0 0 0 0 0 0 1.6694 2.2931 -0.7388 C 0 0 0 0 0 0 -12.8127 -4.2454 -2.2282 H 0 0 0 0 0 0 -12.5471 -4.0351 -0.5018 H 0 0 0 0 0 0 -13.0439 -2.6551 -1.5123 H 0 0 0 0 0 0 -8.6075 -2.6329 -2.0872 H 0 0 0 0 0 0 -8.2817 -0.0147 1.3304 H 0 0 0 0 0 0 -11.9994 -1.9756 0.4700 H 0 0 0 0 0 0 -12.2210 -1.5310 2.7593 H 0 0 0 0 0 0 -12.2502 0.0961 3.4276 H 0 0 0 0 0 0 -12.7177 -0.1508 1.7496 H 0 0 0 0 0 0 -2.5969 0.2094 -2.3976 H 0 0 0 0 0 0 -2.2001 -1.1030 -1.3058 H 0 0 0 0 0 0 -1.5631 1.8346 0.0918 H 0 0 0 0 0 0 -0.5705 3.2115 1.6798 H 0 0 0 0 0 0 1.3609 4.5714 2.4063 H 0 0 0 0 0 0 3.5009 4.4881 1.1378 H 0 0 0 0 0 0 3.6919 3.0355 -0.8748 H 0 0 0 0 0 0 1.7879 1.6837 -1.6220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01107643 > -19.8939 > 0.000111572 > 1 > ZINC01107643-1181 $$$$ ZINC01107911 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.8452 7.5501 -2.0323 C 0 0 0 0 0 0 8.3305 7.7672 -0.6038 C 0 0 0 0 0 0 7.0054 8.3772 -0.5958 N 0 0 0 0 0 0 6.6903 9.7326 -0.6694 C 0 0 0 0 0 0 7.5635 10.9008 -0.7815 C 0 0 0 0 0 0 8.7889 10.8250 -0.8325 O 0 0 0 0 0 0 6.8957 12.0686 -0.8258 N 0 0 0 0 0 0 7.4503 12.9038 -0.9022 H 0 0 0 0 0 0 5.5494 12.2482 -0.7807 C 0 0 0 0 0 0 5.0899 13.3874 -0.8328 O 0 0 0 0 0 0 4.7573 11.1358 -0.6788 N 0 0 0 0 0 0 5.3408 9.8415 -0.6227 C 0 0 0 0 0 0 4.7481 8.5899 -0.5290 N 0 0 0 0 0 0 5.7972 7.7638 -0.5256 C 0 0 0 0 0 0 5.7211 6.3747 -0.4688 N 0 0 0 0 0 0 4.5402 5.7691 -0.3845 N 0 0 0 0 0 0 4.5280 4.4851 -0.3564 C 0 0 0 0 0 0 3.3315 3.6760 -0.2666 C 0 0 0 0 0 0 3.4138 2.3273 -0.2258 C 0 0 0 0 0 0 2.3195 1.3425 -0.1863 C 0 0 0 0 0 0 2.4625 0.2063 0.6391 C 0 0 0 0 0 0 1.4403 -0.7599 0.7156 C 0 0 0 0 0 0 0.2617 -0.5990 -0.0365 C 0 0 0 0 0 0 0.1097 0.5282 -0.8652 C 0 0 0 0 0 0 1.1334 1.4927 -0.9393 C 0 0 0 0 0 0 1.5763 4.6164 -0.1698 Br 0 0 0 0 0 0 3.3011 11.2720 -0.6287 C 0 0 0 0 0 0 8.1771 6.9058 -2.6045 H 0 0 0 0 0 0 8.9321 8.4977 -2.5656 H 0 0 0 0 0 0 9.8323 7.0875 -2.0243 H 0 0 0 0 0 0 9.0184 8.4020 -0.0450 H 0 0 0 0 0 0 8.3007 6.8229 -0.0609 H 0 0 0 0 0 0 6.5878 5.8617 -0.5095 H 0 0 0 0 0 0 5.4515 3.9055 -0.4016 H 0 0 0 0 0 0 4.3958 1.8765 -0.2519 H 0 0 0 0 0 0 3.3584 0.0729 1.2277 H 0 0 0 0 0 0 1.5590 -1.6231 1.3543 H 0 0 0 0 0 0 -0.5246 -1.3378 0.0222 H 0 0 0 0 0 0 -0.7925 0.6557 -1.4457 H 0 0 0 0 0 0 1.0029 2.3430 -1.5921 H 0 0 0 0 0 0 3.0043 11.8846 0.2235 H 0 0 0 0 0 0 2.9322 11.7515 -1.5361 H 0 0 0 0 0 0 2.7960 10.3103 -0.5348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01107911 > -8.42578 > 3.14131e-05 > 1 > ZINC01107911-1182 $$$$ ZINC01108515 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1304 -3.8329 2.4359 C 0 0 0 0 0 0 2.9941 -3.5715 1.1945 C 0 0 0 0 0 0 2.1860 -3.3422 0.0037 N 0 0 0 0 0 0 1.6724 -2.1819 -0.4587 C 0 0 0 0 0 0 0.9718 -2.3339 -1.5868 N 0 0 0 0 0 0 1.0224 -3.6754 -1.8843 N 0 0 0 0 0 0 1.7497 -4.2286 -0.9134 C 0 0 0 0 0 0 2.1180 -5.9511 -0.8010 S 0 0 0 0 0 0 1.1795 -6.5480 -2.2515 C 0 0 0 0 0 0 1.2401 -8.0588 -2.4805 C 0 0 0 0 0 0 0.5971 -8.5442 -3.4074 O 0 0 0 0 0 0 2.0077 -8.7666 -1.6373 N 0 0 0 0 0 0 2.2497 -10.1565 -1.6101 C 0 0 0 0 0 0 3.0631 -10.6055 -0.6483 N 0 0 0 0 0 0 3.1962 -11.9876 -0.7613 C 0 0 0 0 0 0 3.9698 -12.8274 0.0684 C 0 0 0 0 0 0 4.0259 -14.2189 -0.1462 C 0 0 0 0 0 0 3.3014 -14.7984 -1.2053 C 0 0 0 0 0 0 2.5205 -13.9871 -2.0503 C 0 0 0 0 0 0 2.4712 -12.5985 -1.8274 C 0 0 0 0 0 0 1.5851 -11.3678 -2.7224 S 0 0 0 0 0 0 1.8430 -0.8874 0.1930 C 0 0 0 0 0 0 3.0875 -0.2308 0.0867 C 0 0 0 0 0 0 3.2921 1.0142 0.7110 C 0 0 0 0 0 0 2.2490 1.6110 1.4430 C 0 0 0 0 0 0 1.0021 0.9656 1.5475 C 0 0 0 0 0 0 0.7895 -0.2831 0.9245 C 0 0 0 0 0 0 -0.5690 -0.9536 1.0449 C 0 0 0 0 0 0 1.4890 -4.7041 2.2972 H 0 0 0 0 0 0 2.7551 -4.0182 3.3102 H 0 0 0 0 0 0 1.4933 -2.9775 2.6627 H 0 0 0 0 0 0 3.6640 -4.4127 1.0149 H 0 0 0 0 0 0 3.6351 -2.7057 1.3606 H 0 0 0 0 0 0 0.1322 -6.2637 -2.1425 H 0 0 0 0 0 0 1.5520 -6.0534 -3.1493 H 0 0 0 0 0 0 2.4727 -8.2267 -0.9231 H 0 0 0 0 0 0 4.5246 -12.3825 0.8795 H 0 0 0 0 0 0 4.6257 -14.8419 0.5027 H 0 0 0 0 0 0 3.3457 -15.8672 -1.3688 H 0 0 0 0 0 0 1.9599 -14.4191 -2.8665 H 0 0 0 0 0 0 3.8870 -0.6846 -0.4809 H 0 0 0 0 0 0 4.2466 1.5134 0.6245 H 0 0 0 0 0 0 2.4026 2.5684 1.9200 H 0 0 0 0 0 0 0.2074 1.4392 2.1061 H 0 0 0 0 0 0 -1.0496 -1.0095 0.0672 H 0 0 0 0 0 0 -0.4691 -1.9665 1.4352 H 0 0 0 0 0 0 -1.2306 -0.4012 1.7125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01108515 > -3.12059 > 7.57319e-05 > 1 > ZINC01108515-1183 $$$$ ZINC01108740 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.4295 2.7736 -2.2804 C 0 0 0 0 0 0 1.4215 3.3128 -1.2403 C 0 0 0 0 0 0 1.5825 2.3876 -0.0214 C 0 0 1 0 0 0 1.8666 1.3944 -0.3756 H 0 0 0 0 0 0 2.6758 2.8789 0.9371 C 0 0 0 0 0 0 0.3118 2.2965 0.7031 N 0 0 2 0 0 0 -0.4327 0.7633 0.9047 S 0 0 0 0 0 0 -1.7167 1.0087 1.5741 O 0 0 0 0 0 0 -0.3732 0.0753 -0.3930 O 0 0 0 0 0 0 0.6724 -0.0569 2.0501 C 0 0 0 0 0 0 1.4177 -1.1774 1.6388 C 0 0 0 0 0 0 2.2997 -1.8017 2.5441 C 0 0 0 0 0 0 2.4404 -1.3046 3.8660 C 0 0 0 0 0 0 1.6858 -0.1790 4.2588 C 0 0 0 0 0 0 0.8036 0.4470 3.3561 C 0 0 0 0 0 0 3.2769 -1.8508 4.8135 O 0 0 0 0 0 0 4.0635 -2.9849 4.4450 C 0 0 0 0 0 0 4.9205 -3.4296 5.6329 C 0 0 0 0 0 0 5.7419 -4.3300 5.4769 O 0 0 0 0 0 0 4.7059 -2.7747 6.7870 N 0 0 0 0 0 0 5.3189 -2.9269 8.0601 C 0 0 0 0 0 0 5.0698 -1.9196 9.0176 C 0 0 0 0 0 0 5.6322 -2.0022 10.3062 C 0 0 0 0 0 0 6.4452 -3.0968 10.6516 C 0 0 0 0 0 0 6.6930 -4.1103 9.7086 C 0 0 0 0 0 0 6.1320 -4.0305 8.4189 C 0 0 0 0 0 0 7.2033 -3.2070 12.3924 Br 0 0 0 0 0 0 0.7228 1.7816 -2.6260 H 0 0 0 0 0 0 -0.5795 2.6936 -1.8753 H 0 0 0 0 0 0 0.3833 3.4278 -3.1511 H 0 0 0 0 0 0 1.1161 4.3107 -0.9220 H 0 0 0 0 0 0 2.3916 3.4369 -1.7241 H 0 0 0 0 0 0 2.4447 3.8681 1.3340 H 0 0 0 0 0 0 2.7950 2.2012 1.7830 H 0 0 0 0 0 0 3.6406 2.9414 0.4327 H 0 0 0 0 0 0 -0.3842 2.9424 0.3355 H 0 0 0 0 0 0 1.3087 -1.5516 0.6310 H 0 0 0 0 0 0 2.8544 -2.6599 2.1961 H 0 0 0 0 0 0 1.7835 0.2093 5.2620 H 0 0 0 0 0 0 0.2251 1.3108 3.6505 H 0 0 0 0 0 0 3.4250 -3.8187 4.1494 H 0 0 0 0 0 0 4.7252 -2.7413 3.6123 H 0 0 0 0 0 0 4.0202 -2.0387 6.6951 H 0 0 0 0 0 0 4.4484 -1.0706 8.7728 H 0 0 0 0 0 0 5.4416 -1.2269 11.0335 H 0 0 0 0 0 0 7.3138 -4.9526 9.9760 H 0 0 0 0 0 0 6.3382 -4.8336 7.7279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01108740 > 3_R_6_2_5_4 > -11.5158 > 0.000106527 > 1 > 3_R_6_2_5_4 > 6_R_7_3_36 > 3_R_6_2_5_4 > 6_R_7_3_36 > ZINC01108740-1184 $$$$ ZINC01108741 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.0316 2.2596 -3.8779 C 0 0 0 0 0 0 4.7214 1.8266 -5.1794 C 0 0 0 0 0 0 3.7938 1.0582 -6.1369 C 0 0 2 0 0 0 3.3718 0.2028 -5.6065 H 0 0 0 0 0 0 4.5430 0.5250 -7.3649 C 0 0 0 0 0 0 2.7033 1.9280 -6.5821 N 0 0 1 0 0 0 1.0803 1.3665 -6.5788 S 0 0 0 0 0 0 1.0846 0.0012 -7.1233 O 0 0 0 0 0 0 0.2693 2.4305 -7.1856 O 0 0 0 0 0 0 0.6961 1.2996 -4.8303 C 0 0 0 0 0 0 0.2734 2.4655 -4.1664 C 0 0 0 0 0 0 -0.0079 2.4173 -2.7867 C 0 0 0 0 0 0 0.1274 1.2131 -2.0641 C 0 0 0 0 0 0 0.5476 0.0427 -2.7477 C 0 0 0 0 0 0 0.8291 0.0875 -4.1281 C 0 0 0 0 0 0 -0.1666 1.2609 -0.7200 O 0 0 0 0 0 0 -0.0179 0.0639 0.0456 C 0 0 0 0 0 0 -0.3784 0.3352 1.5083 C 0 0 0 0 0 0 -0.1895 -0.5436 2.3458 O 0 0 0 0 0 0 -0.8818 1.5536 1.7709 N 0 0 0 0 0 0 -1.3097 2.1278 2.9986 C 0 0 0 0 0 0 -1.5457 3.5198 3.0091 C 0 0 0 0 0 0 -1.9817 4.1629 4.1839 C 0 0 0 0 0 0 -2.1915 3.4184 5.3587 C 0 0 0 0 0 0 -1.9679 2.0299 5.3572 C 0 0 0 0 0 0 -1.5318 1.3839 4.1839 C 0 0 0 0 0 0 -2.7807 4.2884 6.9438 Br 0 0 0 0 0 0 3.6059 1.4043 -3.3522 H 0 0 0 0 0 0 4.7436 2.7384 -3.2052 H 0 0 0 0 0 0 3.2293 2.9731 -4.0637 H 0 0 0 0 0 0 5.5702 1.1906 -4.9231 H 0 0 0 0 0 0 5.1440 2.6985 -5.6815 H 0 0 0 0 0 0 4.9835 1.3337 -7.9489 H 0 0 0 0 0 0 5.3458 -0.1532 -7.0747 H 0 0 0 0 0 0 3.8703 -0.0285 -8.0220 H 0 0 0 0 0 0 2.7692 2.8986 -6.2844 H 0 0 0 0 0 0 0.1660 3.3870 -4.7203 H 0 0 0 0 0 0 -0.3326 3.3136 -2.2784 H 0 0 0 0 0 0 0.6610 -0.9037 -2.2408 H 0 0 0 0 0 0 1.1481 -0.8007 -4.6544 H 0 0 0 0 0 0 -0.6759 -0.7204 -0.3315 H 0 0 0 0 0 0 1.0115 -0.2956 0.0032 H 0 0 0 0 0 0 -0.9147 2.1463 0.9537 H 0 0 0 0 0 0 -1.3907 4.1102 2.1179 H 0 0 0 0 0 0 -2.1569 5.2286 4.1875 H 0 0 0 0 0 0 -2.1336 1.4583 6.2584 H 0 0 0 0 0 0 -1.3817 0.3156 4.2215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01108741 > 3_S_6_2_5_4 > -11.8645 > 9.69859e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_36 > 3_S_6_2_5_4 > 6_S_7_3_36 > ZINC01108741-1185 $$$$ ZINC01109220 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -8.9375 1.6062 -0.3970 C 0 0 0 0 0 0 -9.9937 0.5082 -0.6218 C 0 0 0 0 0 0 -11.0835 1.0469 -1.5649 C 0 0 0 0 0 0 -10.6399 0.0947 0.7128 C 0 0 0 0 0 0 -9.4064 -0.6802 -1.2679 N 0 0 2 0 0 0 -7.9280 -1.4595 -0.8236 S 0 0 0 0 0 0 -7.9208 -2.7463 -1.5320 O 0 0 0 0 0 0 -7.7873 -1.3971 0.6382 O 0 0 0 0 0 0 -6.6748 -0.4295 -1.5853 C 0 0 0 0 0 0 -5.6959 0.1960 -0.7914 C 0 0 0 0 0 0 -4.7298 1.0213 -1.3999 C 0 0 0 0 0 0 -4.7315 1.2267 -2.7957 C 0 0 0 0 0 0 -5.7225 0.5876 -3.5852 C 0 0 0 0 0 0 -6.6914 -0.2376 -2.9791 C 0 0 0 0 0 0 -3.7503 2.0492 -3.3018 O 0 0 0 0 0 0 -3.7229 2.2793 -4.7113 C 0 0 0 0 0 0 -2.5666 3.2193 -5.0617 C 0 0 0 0 0 0 -2.4344 3.5996 -6.2227 O 0 0 0 0 0 0 -1.7681 3.5709 -4.0394 N 0 0 0 0 0 0 -0.6263 4.4188 -4.0086 C 0 0 0 0 0 0 0.0463 4.8821 -5.1656 C 0 0 0 0 0 0 1.1781 5.7115 -5.0447 C 0 0 0 0 0 0 1.6544 6.0841 -3.7736 C 0 0 0 0 0 0 0.9961 5.6217 -2.6158 C 0 0 0 0 0 0 -0.1356 4.7920 -2.7386 C 0 0 0 0 0 0 1.5556 6.0559 -0.9943 S 0 0 0 0 0 0 3.0078 7.1310 -1.1546 C 0 0 0 0 0 0 -8.4377 1.8867 -1.3247 H 0 0 0 0 0 0 -9.3938 2.5096 0.0095 H 0 0 0 0 0 0 -8.1756 1.2945 0.3177 H 0 0 0 0 0 0 -11.8558 0.2995 -1.7532 H 0 0 0 0 0 0 -11.5791 1.9204 -1.1386 H 0 0 0 0 0 0 -10.6712 1.3477 -2.5288 H 0 0 0 0 0 0 -9.9020 -0.2572 1.4336 H 0 0 0 0 0 0 -11.1631 0.9313 1.1768 H 0 0 0 0 0 0 -11.3648 -0.7083 0.5739 H 0 0 0 0 0 0 -9.6702 -0.8523 -2.2352 H 0 0 0 0 0 0 -5.6942 0.0413 0.2781 H 0 0 0 0 0 0 -3.9795 1.5010 -0.7881 H 0 0 0 0 0 0 -5.7621 0.7098 -4.6570 H 0 0 0 0 0 0 -7.4445 -0.7325 -3.5739 H 0 0 0 0 0 0 -4.6547 2.7381 -5.0454 H 0 0 0 0 0 0 -3.5825 1.3426 -5.2529 H 0 0 0 0 0 0 -2.0706 3.1840 -3.1565 H 0 0 0 0 0 0 -0.2802 4.6126 -6.1587 H 0 0 0 0 0 0 1.6828 6.0608 -5.9335 H 0 0 0 0 0 0 2.5230 6.7198 -3.7082 H 0 0 0 0 0 0 -0.6263 4.4478 -1.8402 H 0 0 0 0 0 0 3.3702 7.4156 -0.1668 H 0 0 0 0 0 0 3.8130 6.6147 -1.6774 H 0 0 0 0 0 0 2.7548 8.0404 -1.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01109220 > -0.512285 > 0.000178118 > 1 > 5_R_6_2_37 > 5_R_6_2_37 > ZINC01109220-1186 $$$$ ZINC01109661 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.3408 -7.8996 0.2839 C 0 0 0 0 0 0 -9.5553 -6.9768 0.4170 C 0 0 0 0 0 0 -9.1143 -5.6788 0.7754 O 0 0 0 0 0 0 -10.0152 -4.6854 0.9238 C 0 0 0 0 0 0 -11.2244 -4.8566 0.7687 O 0 0 0 0 0 0 -9.3737 -3.3814 1.2829 C 0 0 0 0 0 0 -8.0241 -3.1568 0.9089 C 0 0 0 0 0 0 -7.3705 -1.9361 1.1993 C 0 0 0 0 0 0 -8.0723 -0.9347 1.8962 C 0 0 0 0 0 0 -9.4086 -1.1429 2.2776 C 0 0 0 0 0 0 -10.0660 -2.3518 1.9785 C 0 0 0 0 0 0 -11.6984 -2.5082 2.5328 Cl 0 0 0 0 0 0 -6.0172 -1.6642 0.8594 N 0 0 0 0 0 0 -5.2314 -2.2507 -0.0628 C 0 0 0 0 0 0 -5.5975 -3.1451 -0.8202 O 0 0 0 0 0 0 -3.8056 -1.7179 -0.1849 C 0 0 0 0 0 0 -3.0435 -1.2635 1.4044 S 0 0 0 0 0 0 -1.4206 -0.6919 0.8378 C 0 0 0 0 0 0 -0.6481 -0.3245 1.9409 N 0 0 0 0 0 0 -1.0283 -0.4144 2.8674 H 0 0 0 0 0 0 0.6036 0.1471 1.8523 C 0 0 0 0 0 0 1.2576 0.4644 2.8436 O 0 0 0 0 0 0 1.1459 0.2603 0.4586 C 0 0 0 0 0 0 2.4488 0.7398 0.2088 C 0 0 0 0 0 0 2.9208 0.8297 -1.1153 C 0 0 0 0 0 0 2.0913 0.4408 -2.1853 C 0 0 0 0 0 0 0.7899 -0.0379 -1.9355 C 0 0 0 0 0 0 0.3081 -0.1315 -0.6138 C 0 0 0 0 0 0 -0.9931 -0.6107 -0.3867 N 0 0 0 0 0 0 -7.6550 -7.5355 -0.4817 H 0 0 0 0 0 0 -7.7923 -7.9637 1.2238 H 0 0 0 0 0 0 -8.6483 -8.9076 0.0058 H 0 0 0 0 0 0 -10.2390 -7.3587 1.1767 H 0 0 0 0 0 0 -10.1015 -6.9357 -0.5266 H 0 0 0 0 0 0 -7.4919 -3.9379 0.3875 H 0 0 0 0 0 0 -7.5989 0.0048 2.1412 H 0 0 0 0 0 0 -9.9397 -0.3688 2.8119 H 0 0 0 0 0 0 -5.5854 -0.9021 1.3579 H 0 0 0 0 0 0 -3.8142 -0.8503 -0.8453 H 0 0 0 0 0 0 -3.1866 -2.4759 -0.6672 H 0 0 0 0 0 0 3.0834 1.0369 1.0322 H 0 0 0 0 0 0 3.9186 1.1963 -1.3091 H 0 0 0 0 0 0 2.4534 0.5092 -3.2008 H 0 0 0 0 0 0 0.1615 -0.3342 -2.7631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC01109661 > -25.6941 > 0.000110061 > 1 > ZINC01109661-1187 $$$$ ZINC01109661 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.5392 -7.7652 2.3492 C 0 0 0 0 0 0 -9.6650 -6.9595 1.6954 C 0 0 0 0 0 0 -9.2161 -5.6346 1.4707 O 0 0 0 0 0 0 -10.0356 -4.7439 0.8745 C 0 0 0 0 0 0 -11.1794 -5.0289 0.5188 O 0 0 0 0 0 0 -9.3918 -3.4041 0.6980 C 0 0 0 0 0 0 -7.9771 -3.3291 0.6280 C 0 0 0 0 0 0 -7.3119 -2.0951 0.4394 C 0 0 0 0 0 0 -8.0736 -0.9158 0.3420 C 0 0 0 0 0 0 -9.4757 -0.9720 0.4135 C 0 0 0 0 0 0 -10.1419 -2.2003 0.5891 C 0 0 0 0 0 0 -11.8684 -2.1407 0.7011 Cl 0 0 0 0 0 0 -5.8991 -1.9616 0.3735 N 0 0 0 0 0 0 -4.9535 -2.8818 0.1128 C 0 0 0 0 0 0 -5.1821 -4.0645 -0.1286 O 0 0 0 0 0 0 -3.5072 -2.3930 0.1124 C 0 0 0 0 0 0 -3.3184 -0.5813 0.2417 S 0 0 0 0 0 0 -1.5560 -0.3946 0.1030 C 0 0 0 0 0 0 -0.8158 -1.4912 0.1518 N 0 0 0 0 0 0 2.1965 -2.2652 0.0125 H 0 0 0 0 0 0 0.5082 -1.3281 0.0526 C 0 0 0 0 0 0 1.2788 -2.4521 0.0993 O 0 0 0 0 0 0 1.0868 -0.0527 -0.0946 C 0 0 0 0 0 0 2.4812 0.1604 -0.2023 C 0 0 0 0 0 0 2.9791 1.4694 -0.3470 C 0 0 0 0 0 0 2.0913 2.5601 -0.3838 C 0 0 0 0 0 0 0.7055 2.3385 -0.2756 C 0 0 0 0 0 0 0.1841 1.0388 -0.1304 C 0 0 0 0 0 0 -1.1390 0.8525 -0.0293 N 0 0 0 0 0 0 -7.6566 -7.7939 1.7094 H 0 0 0 0 0 0 -8.2477 -7.3276 3.3041 H 0 0 0 0 0 0 -8.8533 -8.7926 2.5329 H 0 0 0 0 0 0 -10.5455 -6.9480 2.3395 H 0 0 0 0 0 0 -9.9552 -7.4183 0.7490 H 0 0 0 0 0 0 -7.4014 -4.2378 0.7165 H 0 0 0 0 0 0 -7.5919 0.0418 0.2068 H 0 0 0 0 0 0 -10.0518 -0.0615 0.3381 H 0 0 0 0 0 0 -5.5273 -1.0276 0.4785 H 0 0 0 0 0 0 -3.0304 -2.7353 -0.8067 H 0 0 0 0 0 0 -2.9834 -2.8700 0.9411 H 0 0 0 0 0 0 3.1821 -0.6593 -0.1762 H 0 0 0 0 0 0 4.0449 1.6410 -0.4301 H 0 0 0 0 0 0 2.4717 3.5658 -0.4948 H 0 0 0 0 0 0 0.0174 3.1698 -0.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC01109661 > -120.152 > 0.000100464 > 1 > ZINC01109661-1188 $$$$ ZINC01109661 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.3199 -7.6069 -0.3969 C 0 0 0 0 0 0 -9.5309 -6.7256 -0.0792 C 0 0 0 0 0 0 -9.0831 -5.5157 0.5069 O 0 0 0 0 0 0 -9.9814 -4.5698 0.8521 C 0 0 0 0 0 0 -11.1927 -4.7111 0.6837 O 0 0 0 0 0 0 -9.3343 -3.3555 1.4412 C 0 0 0 0 0 0 -7.9918 -3.0586 1.0928 C 0 0 0 0 0 0 -7.3342 -1.9130 1.5991 C 0 0 0 0 0 0 -8.0236 -1.0654 2.4864 C 0 0 0 0 0 0 -9.3526 -1.3478 2.8448 C 0 0 0 0 0 0 -10.0146 -2.4801 2.3323 C 0 0 0 0 0 0 -11.6367 -2.7463 2.8747 Cl 0 0 0 0 0 0 -5.9884 -1.5746 1.2929 N 0 0 0 0 0 0 -5.2193 -1.9608 0.2584 C 0 0 0 0 0 0 -5.5872 -2.7138 -0.6390 O 0 0 0 0 0 0 -3.7926 -1.4116 0.1983 C 0 0 0 0 0 0 -3.3932 -0.1603 1.4636 S 0 0 0 0 0 0 -1.6477 0.2725 1.1527 C 0 0 0 0 0 0 -0.9786 1.1109 1.8866 N 0 0 0 0 0 0 -1.6368 -1.0150 -0.5114 H 0 0 0 0 0 0 0.3594 1.3832 1.5745 C 0 0 0 0 0 0 1.0522 2.1647 2.2251 O 0 0 0 0 0 0 0.9723 0.6789 0.3813 C 0 0 0 0 0 0 2.3131 0.8913 -0.0066 C 0 0 0 0 0 0 2.8378 0.2130 -1.1254 C 0 0 0 0 0 0 2.0270 -0.6770 -1.8584 C 0 0 0 0 0 0 0.6882 -0.8940 -1.4772 C 0 0 0 0 0 0 0.1670 -0.2141 -0.3576 C 0 0 0 0 0 0 -1.0996 -0.3800 0.0531 N 0 0 0 0 0 0 -7.6440 -7.1073 -1.0914 H 0 0 0 0 0 0 -7.7590 -7.8430 0.5076 H 0 0 0 0 0 0 -8.6330 -8.5466 -0.8519 H 0 0 0 0 0 0 -10.2049 -7.2420 0.6061 H 0 0 0 0 0 0 -10.0899 -6.5113 -0.9914 H 0 0 0 0 0 0 -7.4688 -3.7237 0.4226 H 0 0 0 0 0 0 -7.5450 -0.1884 2.8977 H 0 0 0 0 0 0 -9.8737 -0.6916 3.5266 H 0 0 0 0 0 0 -5.5529 -0.8996 1.9052 H 0 0 0 0 0 0 -3.6470 -0.9786 -0.7917 H 0 0 0 0 0 0 -3.1097 -2.2555 0.2992 H 0 0 0 0 0 0 2.9407 1.5725 0.5503 H 0 0 0 0 0 0 3.8644 0.3770 -1.4208 H 0 0 0 0 0 0 2.4349 -1.1938 -2.7151 H 0 0 0 0 0 0 0.0801 -1.5792 -2.0494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC01109661 > -10.6012 > 0.000106972 > 1 > ZINC01109661-1189 $$$$ ZINC01109858 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.4756 1.1653 10.5767 C 0 0 0 0 0 0 -3.3155 2.4043 10.8414 C 0 0 0 0 0 0 -3.8300 2.6180 12.1384 C 0 0 0 0 0 0 -4.6119 3.7531 12.4184 C 0 0 0 0 0 0 -4.8805 4.6857 11.4021 C 0 0 0 0 0 0 -4.3713 4.4823 10.1058 C 0 0 0 0 0 0 -3.5937 3.3357 9.8091 C 0 0 0 0 0 0 -3.0364 3.0952 8.5219 N 0 0 0 0 0 0 -3.4221 3.5658 7.3232 C 0 0 0 0 0 0 -4.3825 4.3114 7.1435 O 0 0 0 0 0 0 -2.5853 3.0920 6.1324 C 0 0 0 0 0 0 -2.9874 3.7505 4.8005 C 0 0 0 0 0 0 -2.1293 3.2608 3.6494 C 0 0 0 0 0 0 -2.5225 2.1247 2.9091 C 0 0 0 0 0 0 -1.7198 1.6627 1.8471 C 0 0 0 0 0 0 -0.5243 2.3360 1.5326 C 0 0 0 0 0 0 -0.1278 3.4731 2.2623 C 0 0 0 0 0 0 -0.9316 3.9341 3.3244 C 0 0 0 0 0 0 0.4739 1.7552 0.1638 S 0 0 0 0 0 0 0.8957 0.3744 0.4332 O 0 0 0 0 0 0 1.4549 2.7932 -0.1844 O 0 0 0 0 0 0 -0.6579 1.6763 -1.1255 N 0 0 1 0 0 0 -1.1807 2.9202 -1.6965 C 0 0 0 0 0 0 -0.4179 3.2710 -2.9815 C 0 0 0 0 0 0 -2.6891 2.7744 -1.9348 C 0 0 0 0 0 0 -5.2335 4.0024 14.0074 Cl 0 0 0 0 0 0 -1.4599 1.4442 10.2955 H 0 0 0 0 0 0 -2.4135 0.5307 11.4613 H 0 0 0 0 0 0 -2.9129 0.5707 9.7739 H 0 0 0 0 0 0 -3.6295 1.9125 12.9314 H 0 0 0 0 0 0 -5.4755 5.5609 11.6171 H 0 0 0 0 0 0 -4.5860 5.2281 9.3552 H 0 0 0 0 0 0 -2.2791 2.4325 8.5010 H 0 0 0 0 0 0 -2.6846 2.0094 6.0494 H 0 0 0 0 0 0 -1.5354 3.3026 6.3390 H 0 0 0 0 0 0 -2.9036 4.8361 4.8761 H 0 0 0 0 0 0 -4.0361 3.5444 4.5790 H 0 0 0 0 0 0 -3.4383 1.6047 3.1521 H 0 0 0 0 0 0 -2.0074 0.7970 1.2682 H 0 0 0 0 0 0 0.7887 3.9830 2.0027 H 0 0 0 0 0 0 -0.6251 4.8050 3.8864 H 0 0 0 0 0 0 -0.3027 1.0341 -1.8312 H 0 0 0 0 0 0 -1.0293 3.7265 -0.9758 H 0 0 0 0 0 0 0.6493 3.3893 -2.7874 H 0 0 0 0 0 0 -0.5361 2.5020 -3.7455 H 0 0 0 0 0 0 -0.7750 4.2115 -3.4024 H 0 0 0 0 0 0 -3.2134 2.5478 -1.0055 H 0 0 0 0 0 0 -3.1141 3.6968 -2.3320 H 0 0 0 0 0 0 -2.9088 1.9758 -2.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC01109858 > -15.1465 > 9.33985e-05 > 1 > 22_R_19_23_42 > 22_R_19_23_42 > ZINC01109858-1190 $$$$ ZINC01110104 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9038 3.2467 -3.2142 C 0 0 0 0 0 0 -1.1411 3.1101 -1.7050 C 0 0 0 0 0 0 -2.5913 3.4299 -1.3133 C 0 0 0 0 0 0 -0.7903 1.7518 -1.2827 N 0 0 1 0 0 0 0.2407 1.4861 0.0669 S 0 0 0 0 0 0 0.4286 0.0323 0.1661 O 0 0 0 0 0 0 1.3874 2.3965 -0.0652 O 0 0 0 0 0 0 -0.7764 2.0137 1.4428 C 0 0 0 0 0 0 -0.6196 3.3086 1.9734 C 0 0 0 0 0 0 -1.4347 3.7264 3.0442 C 0 0 0 0 0 0 -2.4016 2.8489 3.5810 C 0 0 0 0 0 0 -2.5500 1.5508 3.0463 C 0 0 0 0 0 0 -1.7363 1.1316 1.9748 C 0 0 0 0 0 0 -3.2700 3.2955 4.7420 C 0 0 0 0 0 0 -2.6186 2.9754 6.0996 C 0 0 0 0 0 0 -3.4681 3.4051 7.2982 C 0 0 0 0 0 0 -4.5315 3.9943 7.1201 O 0 0 0 0 0 0 -2.9577 3.1074 8.5058 N 0 0 0 0 0 0 -3.4980 3.3635 9.7976 C 0 0 0 0 0 0 -2.6050 3.3232 10.8907 C 0 0 0 0 0 0 -3.0673 3.5492 12.2020 C 0 0 0 0 0 0 -4.4311 3.8090 12.4331 C 0 0 0 0 0 0 -5.3326 3.8385 11.3535 C 0 0 0 0 0 0 -4.8716 3.6138 10.0419 C 0 0 0 0 0 0 -7.1781 4.1739 11.6711 Br 0 0 0 0 0 0 -1.5304 2.5606 -3.7849 H 0 0 0 0 0 0 -1.1205 4.2590 -3.5567 H 0 0 0 0 0 0 0.1363 3.0335 -3.4656 H 0 0 0 0 0 0 -0.4790 3.8156 -1.1988 H 0 0 0 0 0 0 -2.8562 4.4466 -1.6060 H 0 0 0 0 0 0 -3.2976 2.7555 -1.7987 H 0 0 0 0 0 0 -2.7441 3.3562 -0.2363 H 0 0 0 0 0 0 -1.5450 1.0703 -1.3185 H 0 0 0 0 0 0 0.1237 3.9715 1.5540 H 0 0 0 0 0 0 -1.3133 4.7201 3.4517 H 0 0 0 0 0 0 -3.2846 0.8723 3.4567 H 0 0 0 0 0 0 -1.8372 0.1391 1.5597 H 0 0 0 0 0 0 -3.4583 4.3673 4.6576 H 0 0 0 0 0 0 -4.2458 2.8121 4.6687 H 0 0 0 0 0 0 -2.4349 1.9029 6.1711 H 0 0 0 0 0 0 -1.6499 3.4715 6.1655 H 0 0 0 0 0 0 -2.0428 2.6860 8.4929 H 0 0 0 0 0 0 -1.5539 3.1261 10.7350 H 0 0 0 0 0 0 -2.3761 3.5232 13.0319 H 0 0 0 0 0 0 -4.7908 3.9822 13.4370 H 0 0 0 0 0 0 -5.5961 3.6315 9.2419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 M END > ZINC01110104 > -8.51637 > 7.35075e-05 > 1 > 4_S_5_2_33 > 4_S_5_2_33 > ZINC01110104-1191 $$$$ ZINC01110145 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.0886 -8.5019 -0.0404 C 0 0 0 0 0 0 7.6322 -8.1673 -0.0728 C 0 0 0 0 0 0 6.5534 -9.0298 -0.0990 C 0 0 0 0 0 0 5.3254 -8.3532 -0.0849 N 0 0 0 0 0 0 5.4607 -7.0294 -0.0697 C 0 0 0 0 0 0 7.1342 -6.4929 -0.0585 S 0 0 0 0 0 0 4.2934 -6.2373 -0.0649 N 0 0 0 0 0 0 4.2043 -4.9003 -0.0439 C 0 0 0 0 0 0 5.1691 -4.1387 -0.0223 O 0 0 0 0 0 0 2.7873 -4.3328 -0.0471 C 0 0 0 0 0 0 2.7725 -2.7909 -0.0325 C 0 0 0 0 0 0 1.3639 -2.1938 -0.0355 C 0 0 0 0 0 0 0.3874 -2.9449 -0.0473 O 0 0 0 0 0 0 1.2468 -0.7062 -0.0239 C 0 0 0 0 0 0 -0.0364 -0.1158 -0.0274 C 0 0 0 0 0 0 -0.1822 1.2849 -0.0167 C 0 0 0 0 0 0 0.9448 2.1283 -0.0022 C 0 0 0 0 0 0 2.2335 1.5408 0.0015 C 0 0 0 0 0 0 2.3818 0.1393 -0.0092 C 0 0 0 0 0 0 0.7089 3.4854 0.0076 O 0 0 0 0 0 0 1.8274 4.3599 0.0223 C 0 0 0 0 0 0 6.5436 -10.4973 -0.1340 C 0 0 0 0 0 0 7.4630 -11.2083 -0.9370 C 0 0 0 0 0 0 7.4501 -12.6174 -0.9621 C 0 0 0 0 0 0 6.5163 -13.3275 -0.1853 C 0 0 0 0 0 0 5.5939 -12.6288 0.6148 C 0 0 0 0 0 0 5.6072 -11.2197 0.6389 C 0 0 0 0 0 0 6.5047 -14.6803 -0.2093 F 0 0 0 0 0 0 9.4743 -8.6532 -1.0485 H 0 0 0 0 0 0 9.6643 -7.6986 0.4201 H 0 0 0 0 0 0 9.2712 -9.4091 0.5362 H 0 0 0 0 0 0 3.4309 -6.7557 -0.0811 H 0 0 0 0 0 0 2.2547 -4.7174 0.8239 H 0 0 0 0 0 0 2.2650 -4.7006 -0.9315 H 0 0 0 0 0 0 3.3098 -2.4129 -0.9025 H 0 0 0 0 0 0 3.2989 -2.4295 0.8511 H 0 0 0 0 0 0 -0.9212 -0.7374 -0.0385 H 0 0 0 0 0 0 -1.1711 1.7199 -0.0196 H 0 0 0 0 0 0 3.1277 2.1447 0.0125 H 0 0 0 0 0 0 3.3830 -0.2658 -0.0059 H 0 0 0 0 0 0 2.4481 4.2283 -0.8650 H 0 0 0 0 0 0 1.4768 5.3919 0.0286 H 0 0 0 0 0 0 2.4362 4.2134 0.9155 H 0 0 0 0 0 0 8.1754 -10.6738 -1.5470 H 0 0 0 0 0 0 8.1528 -13.1579 -1.5788 H 0 0 0 0 0 0 4.8771 -13.1767 1.2081 H 0 0 0 0 0 0 4.8961 -10.6888 1.2552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01110145 > -12.2508 > 0.000136426 > 1 > ZINC01110145-1192 $$$$ ZINC01110702 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.7676 4.4992 0.8916 C 0 0 0 0 0 0 -3.8012 5.5442 0.3723 C 0 0 0 0 0 0 -4.2813 6.6597 -0.3433 C 0 0 0 0 0 0 -3.3803 7.6305 -0.8201 C 0 0 0 0 0 0 -1.9991 7.4863 -0.5898 C 0 0 0 0 0 0 -1.5088 6.3658 0.1158 C 0 0 0 0 0 0 -2.4169 5.4015 0.6011 C 0 0 0 0 0 0 -0.1940 6.1942 0.3346 N 0 0 0 0 0 0 1.1270 6.6208 -0.6874 S 0 0 0 0 0 0 1.2044 8.0885 -0.6364 O 0 0 0 0 0 0 2.2488 5.7893 -0.2299 O 0 0 0 0 0 0 0.5964 6.0936 -2.3254 C 0 0 0 0 0 0 0.4154 7.0842 -3.3126 C 0 0 0 0 0 0 -0.0329 6.7390 -4.6062 C 0 0 0 0 0 0 -0.2683 5.3784 -4.9122 C 0 0 0 0 0 0 -0.0887 4.3877 -3.9265 C 0 0 0 0 0 0 0.3358 4.7349 -2.6280 C 0 0 0 0 0 0 0.4958 3.4708 -1.4588 Cl 0 0 0 0 0 0 -0.2076 7.8127 -5.6410 C 0 0 0 0 0 0 0.5441 8.7835 -5.6497 O 0 0 0 0 0 0 -1.2573 7.6282 -6.4595 N 0 0 0 0 0 0 -1.7092 8.4054 -7.5637 C 0 0 0 0 0 0 -1.3382 9.7594 -7.7444 C 0 0 0 0 0 0 -1.8320 10.4943 -8.8346 C 0 0 0 0 0 0 -2.7094 9.8911 -9.7496 C 0 0 0 0 0 0 -3.1019 8.5476 -9.5831 C 0 0 0 0 0 0 -2.5995 7.7949 -8.4881 C 0 0 0 0 0 0 -3.0042 6.3362 -8.2899 C 0 0 0 0 0 0 -4.0643 7.9492 -10.5955 C 0 0 0 0 0 0 -4.8502 3.6760 0.1816 H 0 0 0 0 0 0 -4.4277 4.0971 1.8465 H 0 0 0 0 0 0 -5.7607 4.9238 1.0422 H 0 0 0 0 0 0 -5.3403 6.7804 -0.5229 H 0 0 0 0 0 0 -3.7482 8.4927 -1.3570 H 0 0 0 0 0 0 -1.3262 8.2515 -0.9493 H 0 0 0 0 0 0 -2.0554 4.5403 1.1447 H 0 0 0 0 0 0 0.0571 5.4571 0.9731 H 0 0 0 0 0 0 0.6188 8.1187 -3.0710 H 0 0 0 0 0 0 -0.5743 5.0799 -5.9048 H 0 0 0 0 0 0 -0.2763 3.3505 -4.1643 H 0 0 0 0 0 0 -1.7705 6.7800 -6.2957 H 0 0 0 0 0 0 -0.6814 10.2669 -7.0545 H 0 0 0 0 0 0 -1.5398 11.5263 -8.9638 H 0 0 0 0 0 0 -3.0829 10.4726 -10.5805 H 0 0 0 0 0 0 -3.6556 6.2439 -7.4206 H 0 0 0 0 0 0 -3.5308 5.9116 -9.1420 H 0 0 0 0 0 0 -2.1231 5.7137 -8.1331 H 0 0 0 0 0 0 -3.5826 7.1447 -11.1518 H 0 0 0 0 0 0 -4.9502 7.5542 -10.0978 H 0 0 0 0 0 0 -4.3990 8.6951 -11.3170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01110702 > -0.123035 > 8.56616e-05 > 1 > ZINC01110702-1193 $$$$ ZINC01111017 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.7954 1.2397 3.5041 C 0 0 0 0 0 0 -3.4682 0.5006 3.5446 C 0 0 0 0 0 0 -2.8887 0.1924 4.7939 C 0 0 0 0 0 0 -1.6595 -0.4898 4.8604 C 0 0 0 0 0 0 -1.0058 -0.8733 3.6755 C 0 0 0 0 0 0 -1.5786 -0.5705 2.4266 C 0 0 0 0 0 0 -2.8058 0.1251 2.3505 C 0 0 0 0 0 0 -3.3529 0.4335 1.1611 N 0 0 0 0 0 0 -2.5650 0.8155 -0.3232 S 0 0 0 0 0 0 -3.5672 1.5454 -1.1121 O 0 0 0 0 0 0 -2.0037 -0.4533 -0.8109 O 0 0 0 0 0 0 -1.2327 1.9268 0.1603 C 0 0 0 0 0 0 0.0938 1.4795 -0.0094 C 0 0 0 0 0 0 1.1827 2.2995 0.3566 C 0 0 0 0 0 0 0.9286 3.5730 0.9151 C 0 0 0 0 0 0 -0.3964 4.0198 1.0898 C 0 0 0 0 0 0 -1.4842 3.2042 0.7177 C 0 0 0 0 0 0 -3.0824 3.8041 0.9941 Cl 0 0 0 0 0 0 2.5828 1.7851 0.1974 C 0 0 0 0 0 0 2.8355 0.5916 0.3355 O 0 0 0 0 0 0 3.4952 2.6996 -0.1531 N 0 0 0 0 0 0 4.9090 2.4242 -0.3818 C 0 0 0 0 0 0 5.7206 2.5674 0.9230 C 0 0 0 0 0 0 6.7107 3.7175 0.7021 C 0 0 0 0 0 0 6.1422 4.5187 -0.4668 C 0 0 0 0 0 0 5.4946 3.4583 -1.3548 C 0 0 0 0 0 0 -5.5499 0.6392 2.9953 H 0 0 0 0 0 0 -5.1621 1.4559 4.5077 H 0 0 0 0 0 0 -4.6893 2.1879 2.9765 H 0 0 0 0 0 0 -3.3846 0.4766 5.7107 H 0 0 0 0 0 0 -1.2215 -0.7250 5.8199 H 0 0 0 0 0 0 -0.0668 -1.4059 3.7212 H 0 0 0 0 0 0 -1.0663 -0.8905 1.5308 H 0 0 0 0 0 0 -4.2858 0.8080 1.1963 H 0 0 0 0 0 0 0.2757 0.4957 -0.4201 H 0 0 0 0 0 0 1.7438 4.2072 1.2337 H 0 0 0 0 0 0 -0.5842 4.9903 1.5259 H 0 0 0 0 0 0 3.1771 3.6450 -0.2881 H 0 0 0 0 0 0 5.0247 1.4217 -0.8014 H 0 0 0 0 0 0 5.0731 2.7869 1.7734 H 0 0 0 0 0 0 6.2471 1.6426 1.1639 H 0 0 0 0 0 0 7.6845 3.3110 0.4245 H 0 0 0 0 0 0 6.8530 4.3251 1.5966 H 0 0 0 0 0 0 6.9050 5.0969 -0.9899 H 0 0 0 0 0 0 5.3846 5.2156 -0.1056 H 0 0 0 0 0 0 6.2678 2.9814 -1.9599 H 0 0 0 0 0 0 4.7619 3.8744 -2.0478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01111017 > -2.01323 > 4.62179e-05 > 1 > ZINC01111017-1194 $$$$ ZINC01111501 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7776 -6.3469 -3.2670 C 0 0 0 0 0 0 0.9838 -5.0491 -2.5138 C 0 0 0 0 0 0 2.2258 -4.3884 -2.5703 C 0 0 0 0 0 0 2.4154 -3.1828 -1.8711 C 0 0 0 0 0 0 1.3641 -2.6159 -1.1181 C 0 0 0 0 0 0 0.1188 -3.2867 -1.0505 C 0 0 0 0 0 0 -0.0650 -4.4972 -1.7522 C 0 0 0 0 0 0 -1.0324 -2.7207 -0.2362 C 0 0 0 0 0 0 1.5308 -1.4554 -0.4574 N 0 0 0 0 0 0 2.5557 -0.1203 -0.8293 S 0 0 0 0 0 0 1.9766 1.0100 -0.0891 O 0 0 0 0 0 0 3.9244 -0.5806 -0.5530 O 0 0 0 0 0 0 2.3306 0.1211 -2.6072 C 0 0 0 0 0 0 3.3841 -0.2780 -3.4547 C 0 0 0 0 0 0 3.2779 -0.1402 -4.8544 C 0 0 0 0 0 0 2.0908 0.3935 -5.4049 C 0 0 0 0 0 0 1.0360 0.7976 -4.5638 C 0 0 0 0 0 0 1.1417 0.6653 -3.1620 C 0 0 0 0 0 0 -0.0291 1.1053 -2.2996 C 0 0 0 0 0 0 4.4003 -0.6091 -5.7320 C 0 0 0 0 0 0 5.0684 -1.5895 -5.4121 O 0 0 0 0 0 0 4.6333 0.1700 -6.8016 N 0 0 0 0 0 0 5.5914 0.0141 -7.8396 C 0 0 0 0 0 0 5.8675 1.1436 -8.6408 C 0 0 0 0 0 0 6.7930 1.0601 -9.6993 C 0 0 0 0 0 0 7.4457 -0.1561 -9.9716 C 0 0 0 0 0 0 7.1699 -1.2900 -9.1861 C 0 0 0 0 0 0 6.2449 -1.2098 -8.1268 C 0 0 0 0 0 0 8.5767 -0.2568 -11.2692 Cl 0 0 0 0 0 0 0.3743 -6.1456 -4.2596 H 0 0 0 0 0 0 1.7191 -6.8852 -3.3815 H 0 0 0 0 0 0 0.0816 -6.9979 -2.7374 H 0 0 0 0 0 0 3.0424 -4.8019 -3.1446 H 0 0 0 0 0 0 3.3846 -2.7087 -1.9144 H 0 0 0 0 0 0 -1.0158 -5.0083 -1.7072 H 0 0 0 0 0 0 -1.3117 -1.7336 -0.6044 H 0 0 0 0 0 0 -1.9134 -3.3603 -0.2943 H 0 0 0 0 0 0 -0.7503 -2.6369 0.8136 H 0 0 0 0 0 0 0.8229 -1.2261 0.2174 H 0 0 0 0 0 0 4.2809 -0.7019 -3.0243 H 0 0 0 0 0 0 1.9688 0.4788 -6.4755 H 0 0 0 0 0 0 0.1350 1.2004 -5.0046 H 0 0 0 0 0 0 0.2234 2.0133 -1.7509 H 0 0 0 0 0 0 -0.9122 1.3158 -2.9032 H 0 0 0 0 0 0 -0.3003 0.3315 -1.5828 H 0 0 0 0 0 0 4.0707 1.0039 -6.8359 H 0 0 0 0 0 0 5.3794 2.0879 -8.4488 H 0 0 0 0 0 0 7.0049 1.9289 -10.3049 H 0 0 0 0 0 0 7.6677 -2.2249 -9.3975 H 0 0 0 0 0 0 6.0511 -2.1040 -7.5532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01111501 > -7.39294 > 9.98352e-05 > 1 > ZINC01111501-1195 $$$$ ZINC01111521 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.7244 3.4706 -1.7673 C 0 0 0 0 0 0 0.6506 3.5330 -0.6722 C 0 0 0 0 0 0 0.7125 2.3466 0.3060 C 0 0 1 0 0 0 1.7178 2.2973 0.7296 H 0 0 0 0 0 0 -0.2818 2.5024 1.4649 C 0 0 0 0 0 0 0.4289 1.0987 -0.4086 N 0 0 2 0 0 0 1.6160 -0.1411 -0.4423 S 0 0 0 0 0 0 1.0853 -1.2030 -1.3069 O 0 0 0 0 0 0 2.9069 0.4986 -0.7354 O 0 0 0 0 0 0 1.6271 -0.7212 1.2518 C 0 0 0 0 0 0 2.8109 -0.6662 2.0108 C 0 0 0 0 0 0 2.8002 -1.1018 3.3510 C 0 0 0 0 0 0 1.6079 -1.5794 3.9396 C 0 0 0 0 0 0 0.4248 -1.6385 3.1612 C 0 0 0 0 0 0 0.4356 -1.2060 1.8203 C 0 0 0 0 0 0 1.6785 -2.0112 5.2905 N 0 0 0 0 0 0 0.6965 -2.1717 6.1943 C 0 0 0 0 0 0 -0.4919 -1.9475 5.9786 O 0 0 0 0 0 0 1.1181 -2.6537 7.5847 C 0 0 0 0 0 0 2.9223 -2.7822 7.8391 S 0 0 0 0 0 0 3.2015 -3.5324 9.4157 C 0 0 0 0 0 0 4.4946 -3.9995 9.7226 C 0 0 0 0 0 0 4.7538 -4.6022 10.9691 C 0 0 0 0 0 0 3.7184 -4.7375 11.9142 C 0 0 0 0 0 0 2.4253 -4.2682 11.6119 C 0 0 0 0 0 0 2.1650 -3.6653 10.3651 C 0 0 0 0 0 0 2.7244 3.4211 -1.3347 H 0 0 0 0 0 0 1.6009 2.5961 -2.4065 H 0 0 0 0 0 0 1.6823 4.3532 -2.4056 H 0 0 0 0 0 0 -0.3383 3.5971 -1.1287 H 0 0 0 0 0 0 0.7834 4.4614 -0.1145 H 0 0 0 0 0 0 -1.3110 2.5436 1.1068 H 0 0 0 0 0 0 -0.2078 1.6707 2.1662 H 0 0 0 0 0 0 -0.0896 3.4171 2.0267 H 0 0 0 0 0 0 0.1128 1.2654 -1.3619 H 0 0 0 0 0 0 3.7183 -0.2903 1.5609 H 0 0 0 0 0 0 3.7152 -1.0564 3.9239 H 0 0 0 0 0 0 -0.5010 -2.0174 3.5684 H 0 0 0 0 0 0 -0.4621 -1.2400 1.2201 H 0 0 0 0 0 0 2.6013 -2.1769 5.6692 H 0 0 0 0 0 0 0.7010 -1.9676 8.3221 H 0 0 0 0 0 0 0.6638 -3.6300 7.7553 H 0 0 0 0 0 0 5.2907 -3.8967 8.9997 H 0 0 0 0 0 0 5.7468 -4.9601 11.1994 H 0 0 0 0 0 0 3.9166 -5.1994 12.8711 H 0 0 0 0 0 0 1.6317 -4.3692 12.3381 H 0 0 0 0 0 0 1.1682 -3.3087 10.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01111521 > 3_R_6_2_5_4 > -13.7342 > 0.000129942 > 1 > 3_R_6_2_5_4 > 6_R_7_3_35 > 3_R_6_2_5_4 > 6_R_7_3_35 > ZINC01111521-1196 $$$$ ZINC01111588 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.2425 1.3732 0.3219 C 0 0 0 0 0 0 -4.8275 0.8322 0.1103 C 0 0 0 0 0 0 -3.9119 1.9083 0.2550 O 0 0 0 0 0 0 -2.5686 1.6502 0.1046 C 0 0 0 0 0 0 -2.0263 0.3709 -0.1883 C 0 0 0 0 0 0 -0.6328 0.1915 -0.3269 C 0 0 0 0 0 0 0.2458 1.2821 -0.1765 C 0 0 0 0 0 0 -0.3124 2.5585 0.1170 C 0 0 0 0 0 0 -1.6979 2.7474 0.2569 C 0 0 0 0 0 0 0.7924 3.3882 0.1991 N 0 0 0 0 0 0 1.8743 2.6315 -0.0305 C 0 0 0 0 0 0 1.6252 1.3454 -0.2661 N 0 0 0 0 0 0 0.8293 4.3750 0.3912 H 0 0 0 0 0 0 3.4705 3.3599 -0.0048 S 0 0 0 0 0 0 4.4674 1.8731 -0.3723 C 0 0 0 0 0 0 5.9764 2.1072 -0.4378 C 0 0 0 0 0 0 6.7145 1.1558 -0.6804 O 0 0 0 0 0 0 6.4021 3.3615 -0.2216 N 0 0 0 0 0 0 7.7202 3.8649 -0.2198 C 0 0 0 0 0 0 7.8631 5.1704 0.0275 N 0 0 0 0 0 0 9.2168 5.5076 -0.0061 C 0 0 0 0 0 0 9.7748 6.7929 0.2065 C 0 0 0 0 0 0 11.1705 6.9936 0.1428 C 0 0 0 0 0 0 12.0326 5.9162 -0.1339 C 0 0 0 0 0 0 11.5049 4.6300 -0.3489 C 0 0 0 0 0 0 10.1138 4.4326 -0.2849 C 0 0 0 0 0 0 9.2050 2.9415 -0.5121 S 0 0 0 0 0 0 8.8576 7.9641 0.5057 C 0 0 0 0 0 0 -6.9835 0.5805 0.2202 H 0 0 0 0 0 0 -6.3484 1.8072 1.3162 H 0 0 0 0 0 0 -6.4761 2.1479 -0.4086 H 0 0 0 0 0 0 -4.7472 0.3951 -0.8863 H 0 0 0 0 0 0 -4.6190 0.0531 0.8452 H 0 0 0 0 0 0 -2.6611 -0.4937 -0.3121 H 0 0 0 0 0 0 -0.2246 -0.7818 -0.5494 H 0 0 0 0 0 0 -2.1070 3.7204 0.4793 H 0 0 0 0 0 0 4.2731 1.1158 0.3879 H 0 0 0 0 0 0 4.1461 1.4545 -1.3267 H 0 0 0 0 0 0 5.6749 4.0352 -0.0346 H 0 0 0 0 0 0 11.5865 7.9778 0.3064 H 0 0 0 0 0 0 13.1012 6.0791 -0.1809 H 0 0 0 0 0 0 12.1559 3.7945 -0.5622 H 0 0 0 0 0 0 8.2832 7.7683 1.4118 H 0 0 0 0 0 0 9.4146 8.8902 0.6474 H 0 0 0 0 0 0 8.1553 8.1095 -0.3157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01111588 > -48.4924 > 0.000156195 > 1 > ZINC01111588-1197 $$$$ ZINC01111588 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.4490 -1.4883 0.4230 C 0 0 0 0 0 0 -3.0897 -0.9544 -0.0316 C 0 0 0 0 0 0 -2.9499 0.3776 0.4459 O 0 0 0 0 0 0 -1.7962 1.0705 0.1600 C 0 0 0 0 0 0 -0.7154 0.5418 -0.5940 C 0 0 0 0 0 0 0.4478 1.2980 -0.8584 C 0 0 0 0 0 0 0.4823 2.5890 -0.3441 C 0 0 0 0 0 0 -0.5842 3.1222 0.4068 C 0 0 0 0 0 0 -1.7329 2.3842 0.6718 C 0 0 0 0 0 0 1.0218 4.6871 0.2554 C 0 0 0 0 0 0 1.4499 3.5855 -0.4105 N 0 0 0 0 0 0 2.3775 3.5425 -0.8501 H 0 0 0 0 0 0 1.8870 6.2097 0.4729 S 0 0 0 0 0 0 3.0669 6.4049 -0.9021 C 0 0 0 0 0 0 4.1795 5.3577 -0.8917 C 0 0 0 0 0 0 3.8930 4.2040 -1.2186 O 0 0 0 0 0 0 5.3893 5.7632 -0.4812 N 0 0 0 0 0 0 6.5794 5.0101 -0.3788 C 0 0 0 0 0 0 7.6511 5.6582 0.0790 N 0 0 0 0 0 0 8.7436 4.7885 0.1205 C 0 0 0 0 0 0 10.0585 5.0988 0.5455 C 0 0 0 0 0 0 11.0705 4.1151 0.5356 C 0 0 0 0 0 0 10.7864 2.8067 0.1022 C 0 0 0 0 0 0 9.4889 2.4713 -0.3247 C 0 0 0 0 0 0 8.4815 3.4531 -0.3138 C 0 0 0 0 0 0 6.7922 3.2999 -0.7907 S 0 0 0 0 0 0 10.3818 6.5054 1.0148 C 0 0 0 0 0 0 -4.6026 -2.5116 0.0791 H 0 0 0 0 0 0 -4.5276 -1.4872 1.5105 H 0 0 0 0 0 0 -5.2623 -0.8788 0.0283 H 0 0 0 0 0 0 -3.0343 -0.9781 -1.1211 H 0 0 0 0 0 0 -2.2966 -1.5890 0.3672 H 0 0 0 0 0 0 -0.7580 -0.4646 -0.9875 H 0 0 0 0 0 0 1.2611 0.8760 -1.4340 H 0 0 0 0 0 0 -2.5643 2.7693 1.2452 H 0 0 0 0 0 0 2.5269 6.3401 -1.8476 H 0 0 0 0 0 0 3.4930 7.4081 -0.8578 H 0 0 0 0 0 0 5.4917 6.7294 -0.2105 H 0 0 0 0 0 0 12.0724 4.3605 0.8605 H 0 0 0 0 0 0 11.5708 2.0608 0.0976 H 0 0 0 0 0 0 9.2663 1.4686 -0.6602 H 0 0 0 0 0 0 11.4259 6.6032 1.3129 H 0 0 0 0 0 0 10.1874 7.2224 0.2165 H 0 0 0 0 0 0 9.7578 6.7702 1.8689 H 0 0 0 0 0 0 -0.2097 4.4187 0.7623 N 0 3 0 0 0 0 -0.7411 5.0823 1.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 45 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01111588 > -22.7252 > 0.000113687 > 1 > ZINC01111588-1198 $$$$ ZINC01111800 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -8.8052 12.8531 1.2408 C 0 0 0 0 0 0 -8.0423 11.9275 0.2923 C 0 0 0 0 0 0 -7.2357 11.0576 1.0736 O 0 0 0 0 0 0 -6.4544 10.1291 0.4242 C 0 0 0 0 0 0 -6.3950 9.9756 -0.9833 C 0 0 0 0 0 0 -5.5637 8.9948 -1.5589 C 0 0 0 0 0 0 -4.7728 8.1438 -0.7613 C 0 0 0 0 0 0 -4.8430 8.3099 0.6519 C 0 0 0 0 0 0 -5.6706 9.2869 1.2349 C 0 0 0 0 0 0 -3.7781 7.1465 1.4377 S 0 0 0 0 0 0 -3.3343 6.5439 -0.1624 C 0 0 0 0 0 0 -3.9181 7.1442 -1.2075 N 0 0 0 0 0 0 -2.4064 5.4808 -0.2849 N 0 0 0 0 0 0 -1.9236 4.8649 -1.3782 C 0 0 0 0 0 0 -2.2272 5.1395 -2.5363 O 0 0 0 0 0 0 -0.9203 3.7387 -1.1312 C 0 0 0 0 0 0 -0.5409 3.4145 0.6282 S 0 0 0 0 0 0 0.6038 2.0997 0.4215 C 0 0 0 0 0 0 1.1637 1.5283 1.4970 N 0 0 0 0 0 0 0.9708 1.8056 2.4438 H 0 0 0 0 0 0 2.0110 0.5365 1.0385 C 0 0 0 0 0 0 2.8621 -0.3937 1.6610 C 0 0 0 0 0 0 3.6012 -1.2837 0.8557 C 0 0 0 0 0 0 3.4828 -1.2347 -0.5500 C 0 0 0 0 0 0 2.6247 -0.2961 -1.1634 C 0 0 0 0 0 0 1.8751 0.6045 -0.3791 C 0 0 0 0 0 0 0.9835 1.5962 -0.7501 N 0 0 0 0 0 0 -9.4397 12.2802 1.9172 H 0 0 0 0 0 0 -8.1168 13.4431 1.8462 H 0 0 0 0 0 0 -9.4413 13.5430 0.6864 H 0 0 0 0 0 0 -7.4220 12.5221 -0.3802 H 0 0 0 0 0 0 -8.7501 11.3546 -0.3089 H 0 0 0 0 0 0 -6.9780 10.5985 -1.6446 H 0 0 0 0 0 0 -5.5192 8.8788 -2.6307 H 0 0 0 0 0 0 -5.7074 9.3943 2.3081 H 0 0 0 0 0 0 -2.0390 5.1158 0.5812 H 0 0 0 0 0 0 0.0029 3.9843 -1.6572 H 0 0 0 0 0 0 -1.3120 2.8284 -1.5866 H 0 0 0 0 0 0 2.9524 -0.4308 2.7360 H 0 0 0 0 0 0 4.2623 -2.0077 1.3141 H 0 0 0 0 0 0 4.0529 -1.9207 -1.1618 H 0 0 0 0 0 0 2.5320 -0.2561 -2.2377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01111800 > -46.7564 > 7.27567e-05 > 1 > ZINC01111800-1199 $$$$ ZINC01111800 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.5070 10.5532 0.2200 C 0 0 0 0 0 0 -8.4845 9.4401 -0.0124 C 0 0 0 0 0 0 -7.1972 9.9436 0.3160 O 0 0 0 0 0 0 -6.1102 9.1121 0.1754 C 0 0 0 0 0 0 -6.1810 7.7678 -0.2660 C 0 0 0 0 0 0 -5.0102 6.9914 -0.3776 C 0 0 0 0 0 0 -3.7454 7.5253 -0.0591 C 0 0 0 0 0 0 -3.6906 8.8785 0.3834 C 0 0 0 0 0 0 -4.8550 9.6590 0.4992 C 0 0 0 0 0 0 -2.0209 9.3247 0.7255 S 0 0 0 0 0 0 -1.5390 7.6996 0.2352 C 0 0 0 0 0 0 -2.5223 6.8625 -0.1221 N 0 0 0 0 0 0 -0.1763 7.3123 0.2853 N 0 0 0 0 0 0 0.4166 6.2481 -0.2798 C 0 0 0 0 0 0 -0.1416 5.4196 -1.0019 O 0 0 0 0 0 0 1.8937 6.0294 0.0376 C 0 0 0 0 0 0 2.1577 4.7766 1.3348 S 0 0 0 0 0 0 1.5281 3.2270 0.7644 C 0 0 0 0 0 0 0.5876 3.0175 -0.1906 N 0 0 0 0 0 0 0.1224 3.7927 -0.6813 H 0 0 0 0 0 0 0.3602 1.6541 -0.3374 C 0 0 0 0 0 0 -0.4969 0.9455 -1.1731 C 0 0 0 0 0 0 -0.4719 -0.4613 -1.0559 C 0 0 0 0 0 0 0.3804 -1.1081 -0.1354 C 0 0 0 0 0 0 1.2450 -0.3772 0.7093 C 0 0 0 0 0 0 1.2118 1.0092 0.5845 C 0 0 0 0 0 0 -9.4999 10.8785 1.2605 H 0 0 0 0 0 0 -9.2877 11.4205 -0.4031 H 0 0 0 0 0 0 -10.5152 10.2149 -0.0190 H 0 0 0 0 0 0 -8.5167 9.1253 -1.0566 H 0 0 0 0 0 0 -8.7297 8.5809 0.6139 H 0 0 0 0 0 0 -7.1240 7.3100 -0.5249 H 0 0 0 0 0 0 -5.0746 5.9696 -0.7156 H 0 0 0 0 0 0 -4.7931 10.6831 0.8361 H 0 0 0 0 0 0 0.4193 7.9427 0.8001 H 0 0 0 0 0 0 2.3575 6.9660 0.3491 H 0 0 0 0 0 0 2.4094 5.7148 -0.8707 H 0 0 0 0 0 0 -1.1557 1.4316 -1.8814 H 0 0 0 0 0 0 -1.1209 -1.0597 -1.6848 H 0 0 0 0 0 0 0.3671 -2.1904 -0.0779 H 0 0 0 0 0 0 1.8897 -0.8910 1.4098 H 0 0 0 0 0 0 1.9122 2.0164 1.2472 N 0 3 0 0 0 0 2.6019 1.9044 1.9786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01111800 > -24.6592 > 8.90638e-05 > 1 > ZINC01111800-1200 $$$$ ZINC01111943 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2015 3.6926 3.8601 C 0 0 0 0 0 0 0.8764 3.6191 2.7949 C 0 0 0 0 0 0 1.7767 4.6938 2.6374 C 0 0 0 0 0 0 2.7813 4.6384 1.6550 C 0 0 0 0 0 0 2.8877 3.5073 0.8274 C 0 0 0 0 0 0 1.9911 2.4323 0.9798 C 0 0 0 0 0 0 0.9741 2.4767 1.9673 C 0 0 0 0 0 0 0.0517 1.4728 2.1821 O 0 0 0 0 0 0 0.0996 0.2689 1.4077 C 0 0 1 0 0 0 0.2692 0.4873 0.3533 H 0 0 0 0 0 0 1.1947 -0.6668 1.9548 C 0 0 0 0 0 0 -1.2810 -0.4046 1.4662 C 0 0 0 0 0 0 -1.4193 -1.5583 1.0628 O 0 0 0 0 0 0 -2.2686 0.3399 1.9891 N 0 0 0 0 0 0 -3.6367 0.0143 2.1745 C 0 0 0 0 0 0 -4.3365 0.6848 3.1991 C 0 0 0 0 0 0 -5.7025 0.4243 3.4165 C 0 0 0 0 0 0 -6.3812 -0.5059 2.6065 C 0 0 0 0 0 0 -5.6941 -1.1823 1.5723 C 0 0 0 0 0 0 -4.3276 -0.9061 1.3521 C 0 0 0 0 0 0 -6.4075 -2.1533 0.6784 C 0 0 0 0 0 0 -6.1569 -2.1954 -0.5244 O 0 0 0 0 0 0 -7.2555 -2.9708 1.3208 N 0 0 0 0 0 0 -8.0537 -3.9196 0.7798 C 0 0 0 0 0 0 -8.8510 -4.7477 1.5176 C 0 0 0 0 0 0 -9.5138 -5.5711 0.5636 C 0 0 0 0 0 0 -9.0664 -5.1727 -0.6675 C 0 0 0 0 0 0 -8.1691 -4.1549 -0.5544 O 0 0 0 0 0 0 3.8800 5.9539 1.4667 Cl 0 0 0 0 0 0 -0.1313 2.8335 4.5280 H 0 0 0 0 0 0 -0.1107 4.5969 4.4622 H 0 0 0 0 0 0 -1.1885 3.6892 3.3975 H 0 0 0 0 0 0 1.7040 5.5675 3.2682 H 0 0 0 0 0 0 3.6602 3.4652 0.0737 H 0 0 0 0 0 0 2.1144 1.5851 0.3240 H 0 0 0 0 0 0 0.9887 -0.9455 2.9886 H 0 0 0 0 0 0 2.1790 -0.2023 1.9295 H 0 0 0 0 0 0 1.2524 -1.5863 1.3709 H 0 0 0 0 0 0 -1.9459 1.2241 2.3543 H 0 0 0 0 0 0 -3.8307 1.4025 3.8285 H 0 0 0 0 0 0 -6.2317 0.9459 4.2009 H 0 0 0 0 0 0 -7.4357 -0.6768 2.7705 H 0 0 0 0 0 0 -3.8237 -1.4101 0.5385 H 0 0 0 0 0 0 -7.2864 -2.8640 2.3198 H 0 0 0 0 0 0 -8.9498 -4.7695 2.5931 H 0 0 0 0 0 0 -10.2290 -6.3587 0.7512 H 0 0 0 0 0 0 -9.2704 -5.4880 -1.6808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01111943 > 9_S_8_12_11_10 > -4.26553 > 5.06023e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC01111943-1201 $$$$ ZINC01111972 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.3794 6.9531 6.3195 C 0 0 0 0 0 0 -3.3303 5.7551 6.1340 C 0 0 1 0 0 0 -4.3704 6.0793 6.1723 H 0 0 0 0 0 0 -3.1517 5.1250 4.7429 C 0 0 0 0 0 0 -3.1813 5.8395 3.7422 O 0 0 0 0 0 0 -2.9655 3.7945 4.7261 N 0 0 0 0 0 0 -2.7636 2.9103 3.6330 C 0 0 0 0 0 0 -3.0683 3.2411 2.2886 C 0 0 0 0 0 0 -2.8475 2.3046 1.2590 C 0 0 0 0 0 0 -2.3285 1.0342 1.5687 C 0 0 0 0 0 0 -2.0386 0.6876 2.9014 C 0 0 0 0 0 0 -2.2574 1.6253 3.9300 C 0 0 0 0 0 0 -2.0468 -0.1467 0.2485 S 0 0 0 0 0 0 -3.0876 0.0315 -0.7745 O 0 0 0 0 0 0 -1.7962 -1.4749 0.8273 O 0 0 0 0 0 0 -0.5906 0.3926 -0.4695 N 0 0 0 0 0 0 0.6265 0.5540 0.1822 C 0 0 0 0 0 0 0.7516 0.5108 1.4023 O 0 0 0 0 0 0 1.8224 0.8025 -0.7264 C 0 0 0 0 0 0 -3.0670 4.7580 7.1285 O 0 0 0 0 0 0 -3.5444 4.9195 8.4130 C 0 0 0 0 0 0 -4.3526 6.0012 8.8469 C 0 0 0 0 0 0 -4.7940 6.0714 10.1832 C 0 0 0 0 0 0 -4.4366 5.0655 11.1003 C 0 0 0 0 0 0 -3.6360 3.9884 10.6796 C 0 0 0 0 0 0 -3.1954 3.9196 9.3442 C 0 0 0 0 0 0 -3.1949 2.7527 11.7989 Cl 0 0 0 0 0 0 -1.3385 6.6442 6.2190 H 0 0 0 0 0 0 -2.5681 7.7238 5.5710 H 0 0 0 0 0 0 -2.4915 7.4161 7.2986 H 0 0 0 0 0 0 -2.9082 3.3984 5.6538 H 0 0 0 0 0 0 -3.4783 4.2035 2.0213 H 0 0 0 0 0 0 -3.0790 2.5516 0.2334 H 0 0 0 0 0 0 -1.6356 -0.2903 3.1225 H 0 0 0 0 0 0 -2.0213 1.3477 4.9471 H 0 0 0 0 0 0 -0.6705 0.4192 -1.4808 H 0 0 0 0 0 0 1.6781 1.7106 -1.3112 H 0 0 0 0 0 0 2.7287 0.9202 -0.1317 H 0 0 0 0 0 0 1.9677 -0.0380 -1.4048 H 0 0 0 0 0 0 -4.6486 6.7964 8.1803 H 0 0 0 0 0 0 -5.4083 6.8996 10.5058 H 0 0 0 0 0 0 -4.7743 5.1178 12.1253 H 0 0 0 0 0 0 -2.5802 3.0886 9.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01111972 > 2_S_20_4_1_3 > -30.2686 > 0.000122674 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC01111972-1202 $$$$ ZINC01111973 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.0441 4.6479 8.6335 C 0 0 0 0 0 0 -2.8723 4.1618 7.4290 C 0 0 2 0 0 0 -3.6396 3.4566 7.7489 H 0 0 0 0 0 0 -1.9896 3.3817 6.4413 C 0 0 0 0 0 0 -1.3274 2.4265 6.8429 O 0 0 0 0 0 0 -2.0234 3.8078 5.1674 N 0 0 0 0 0 0 -1.3540 3.3167 4.0147 C 0 0 0 0 0 0 -0.2530 2.4247 4.0635 C 0 0 0 0 0 0 0.3617 1.9890 2.8726 C 0 0 0 0 0 0 -0.1164 2.4459 1.6310 C 0 0 0 0 0 0 -1.1979 3.3441 1.5698 C 0 0 0 0 0 0 -1.8133 3.7777 2.7607 C 0 0 0 0 0 0 0.6710 1.8786 0.1226 S 0 0 0 0 0 0 2.1116 1.7221 0.3714 O 0 0 0 0 0 0 0.1981 2.6896 -1.0091 O 0 0 0 0 0 0 0.0584 0.2942 -0.0806 N 0 0 0 0 0 0 -1.2846 -0.0516 -0.1762 C 0 0 0 0 0 0 -2.2023 0.7220 0.0797 O 0 0 0 0 0 0 -1.5574 -1.4819 -0.6204 C 0 0 0 0 0 0 -3.4558 5.2777 6.7458 O 0 0 0 0 0 0 -4.5822 5.8894 7.2567 C 0 0 0 0 0 0 -5.2811 5.4626 8.4147 C 0 0 0 0 0 0 -6.4276 6.1551 8.8523 C 0 0 0 0 0 0 -6.8905 7.2779 8.1413 C 0 0 0 0 0 0 -6.2047 7.7085 6.9913 C 0 0 0 0 0 0 -5.0592 7.0160 6.5554 C 0 0 0 0 0 0 -6.7675 9.0838 6.1158 Cl 0 0 0 0 0 0 -2.6515 5.1950 9.3528 H 0 0 0 0 0 0 -1.5899 3.8086 9.1618 H 0 0 0 0 0 0 -1.2393 5.3096 8.3121 H 0 0 0 0 0 0 -2.6573 4.5831 5.0339 H 0 0 0 0 0 0 0.1444 2.0649 5.0005 H 0 0 0 0 0 0 1.2017 1.3109 2.9048 H 0 0 0 0 0 0 -1.5572 3.6817 0.6083 H 0 0 0 0 0 0 -2.6483 4.4604 2.6970 H 0 0 0 0 0 0 0.8013 -0.3554 -0.3170 H 0 0 0 0 0 0 -1.1165 -2.1918 0.0789 H 0 0 0 0 0 0 -2.6315 -1.6649 -0.6605 H 0 0 0 0 0 0 -1.1451 -1.6584 -1.6137 H 0 0 0 0 0 0 -4.9614 4.6093 8.9928 H 0 0 0 0 0 0 -6.9533 5.8241 9.7362 H 0 0 0 0 0 0 -7.7695 7.8100 8.4755 H 0 0 0 0 0 0 -4.5403 7.3569 5.6719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01111973 > 2_R_20_4_1_3 > -30.2278 > 9.34985e-05 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC01111973-1203 $$$$ ZINC01112016 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.3449 2.3343 -2.8084 C 0 0 0 0 0 0 -1.3439 2.8341 -1.7491 C 0 0 0 0 0 0 -2.4683 3.6193 -2.4464 C 0 0 0 0 0 0 -0.6434 3.7558 -0.7336 C 0 0 0 0 0 0 -1.9686 1.6759 -1.0834 N 0 0 1 0 0 0 -1.2373 0.6694 0.1175 S 0 0 0 0 0 0 -2.1074 -0.5074 0.2433 O 0 0 0 0 0 0 0.1913 0.5271 -0.1978 O 0 0 0 0 0 0 -1.4202 1.6250 1.6225 C 0 0 0 0 0 0 -0.2828 2.0235 2.3492 C 0 0 0 0 0 0 -0.4335 2.7922 3.5210 C 0 0 0 0 0 0 -1.7263 3.1647 3.9721 C 0 0 0 0 0 0 -2.8550 2.7538 3.2318 C 0 0 0 0 0 0 -2.7074 1.9868 2.0591 C 0 0 0 0 0 0 -1.9659 3.9115 5.1038 O 0 0 0 0 0 0 -0.8432 4.3586 5.8660 C 0 0 0 0 0 0 -1.3257 5.1707 7.0704 C 0 0 0 0 0 0 -0.5032 5.7514 7.7739 O 0 0 0 0 0 0 -2.6550 5.1949 7.2678 N 0 0 0 0 0 0 -3.4200 5.8471 8.2738 C 0 0 0 0 0 0 -4.8105 5.9546 8.0558 C 0 0 0 0 0 0 -5.6372 6.5772 9.0110 C 0 0 0 0 0 0 -5.0842 7.0926 10.1974 C 0 0 0 0 0 0 -3.6988 6.9821 10.4315 C 0 0 0 0 0 0 -2.8710 6.3600 9.4759 C 0 0 0 0 0 0 -3.0080 7.6004 11.8882 Cl 0 0 0 0 0 0 -5.8918 7.6875 11.1071 F 0 0 0 0 0 0 -0.8192 1.6510 -3.5140 H 0 0 0 0 0 0 0.0711 3.1619 -3.3837 H 0 0 0 0 0 0 0.4960 1.8045 -2.3611 H 0 0 0 0 0 0 -3.2057 3.9889 -1.7327 H 0 0 0 0 0 0 -2.0737 4.4847 -2.9808 H 0 0 0 0 0 0 -2.9941 3.0028 -3.1771 H 0 0 0 0 0 0 0.2057 3.2636 -0.2589 H 0 0 0 0 0 0 -0.2515 4.6486 -1.2223 H 0 0 0 0 0 0 -1.3239 4.0895 0.0504 H 0 0 0 0 0 0 -2.9853 1.6606 -1.0494 H 0 0 0 0 0 0 0.6997 1.7383 2.0011 H 0 0 0 0 0 0 0.4610 3.0799 4.0527 H 0 0 0 0 0 0 -3.8445 3.0274 3.5677 H 0 0 0 0 0 0 -3.5708 1.6660 1.4955 H 0 0 0 0 0 0 -0.2623 3.5110 6.2328 H 0 0 0 0 0 0 -0.1921 4.9901 5.2596 H 0 0 0 0 0 0 -3.1648 4.7001 6.5493 H 0 0 0 0 0 0 -5.2573 5.5662 7.1518 H 0 0 0 0 0 0 -6.6998 6.6624 8.8394 H 0 0 0 0 0 0 -1.8174 6.2849 9.6968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC01112016 > 1.08057 > 4.94346e-05 > 1 > 5_S_6_2_37 > 5_S_6_2_37 > ZINC01112016-1204 $$$$ ZINC01112497 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.2711 3.3121 -1.9925 C 0 0 0 0 0 0 -1.0568 3.1101 -1.2403 C 0 0 0 0 0 0 -2.2234 3.5171 -2.1571 C 0 0 0 0 0 0 -1.0966 3.9740 0.0342 C 0 0 0 0 0 0 -1.2272 1.6788 -0.9281 N 0 0 1 0 0 0 -0.4168 0.8061 0.3260 S 0 0 0 0 0 0 -0.6779 -0.6156 0.0647 O 0 0 0 0 0 0 0.9576 1.3158 0.4369 O 0 0 0 0 0 0 -1.3347 1.2528 1.7987 C 0 0 0 0 0 0 -0.6695 1.8357 2.8936 C 0 0 0 0 0 0 -1.4033 2.2117 4.0362 C 0 0 0 0 0 0 -2.8015 2.0171 4.0851 C 0 0 0 0 0 0 -3.4576 1.4154 2.9821 C 0 0 0 0 0 0 -2.7245 1.0377 1.8397 C 0 0 0 0 0 0 -3.4716 2.4109 5.2734 N 0 0 0 0 0 0 -4.7728 2.6802 5.4765 C 0 0 0 0 0 0 -5.6380 2.6291 4.6056 O 0 0 0 0 0 0 -5.1738 3.0906 6.8957 C 0 0 0 0 0 0 -3.7795 3.3042 8.0561 S 0 0 0 0 0 0 -4.4469 3.5799 9.6701 C 0 0 0 0 0 0 -5.8102 3.8922 9.8629 C 0 0 0 0 0 0 -6.3062 4.1060 11.1643 C 0 0 0 0 0 0 -5.4443 4.0104 12.2742 C 0 0 0 0 0 0 -4.0836 3.7022 12.0826 C 0 0 0 0 0 0 -3.5867 3.4886 10.7819 C 0 0 0 0 0 0 0.3286 2.6786 -2.8784 H 0 0 0 0 0 0 0.3882 4.3454 -2.3206 H 0 0 0 0 0 0 1.1343 3.0769 -1.3701 H 0 0 0 0 0 0 -3.1882 3.3850 -1.6657 H 0 0 0 0 0 0 -2.1503 4.5659 -2.4486 H 0 0 0 0 0 0 -2.2358 2.9282 -3.0755 H 0 0 0 0 0 0 -0.2526 3.7650 0.6920 H 0 0 0 0 0 0 -1.0440 5.0352 -0.2118 H 0 0 0 0 0 0 -2.0149 3.8204 0.6019 H 0 0 0 0 0 0 -2.1234 1.2654 -1.1757 H 0 0 0 0 0 0 0.3984 1.9936 2.8475 H 0 0 0 0 0 0 -0.8815 2.6593 4.8700 H 0 0 0 0 0 0 -4.5209 1.2263 2.9936 H 0 0 0 0 0 0 -3.2189 0.5778 0.9974 H 0 0 0 0 0 0 -2.8970 2.5744 6.0893 H 0 0 0 0 0 0 -5.7334 4.0241 6.8333 H 0 0 0 0 0 0 -5.8507 2.3313 7.2881 H 0 0 0 0 0 0 -6.4891 3.9773 9.0294 H 0 0 0 0 0 0 -7.3496 4.3454 11.3112 H 0 0 0 0 0 0 -5.8263 4.1749 13.2719 H 0 0 0 0 0 0 -3.4202 3.6299 12.9323 H 0 0 0 0 0 0 -2.5424 3.2528 10.6379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01112497 > -8.02993 > 0.00013453 > 1 > 5_S_6_2_35 > 5_S_6_2_35 > ZINC01112497-1205 $$$$ ZINC01112515 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.7738 -2.9839 2.8839 C 0 0 0 0 0 0 2.7256 -2.0361 2.3388 C 0 0 0 0 0 0 2.2490 -0.9762 3.1357 C 0 0 0 0 0 0 1.2766 -0.0925 2.6305 C 0 0 0 0 0 0 0.7778 -0.2533 1.3194 C 0 0 0 0 0 0 1.2490 -1.3226 0.5293 C 0 0 0 0 0 0 2.2212 -2.2077 1.0341 C 0 0 0 0 0 0 -0.1427 0.5807 0.8039 N 0 0 0 0 0 0 -0.4445 2.2386 1.1654 S 0 0 0 0 0 0 -1.2260 2.7277 0.0209 O 0 0 0 0 0 0 -0.9805 2.2684 2.5339 O 0 0 0 0 0 0 1.1850 2.9841 1.1247 C 0 0 0 0 0 0 1.8355 3.3301 2.3235 C 0 0 0 0 0 0 3.1251 3.8962 2.2815 C 0 0 0 0 0 0 3.7707 4.1142 1.0381 C 0 0 0 0 0 0 3.0968 3.7787 -0.1577 C 0 0 0 0 0 0 1.8082 3.2099 -0.1161 C 0 0 0 0 0 0 5.0626 4.6930 0.9161 N 0 0 0 0 0 0 6.0405 4.7982 1.8330 C 0 0 0 0 0 0 5.9786 4.3729 2.9848 O 0 0 0 0 0 0 7.2817 5.4717 1.3186 C 0 0 0 0 0 0 7.9043 4.9648 0.1545 C 0 0 0 0 0 0 9.0804 5.5516 -0.3469 C 0 0 0 0 0 0 9.6476 6.6555 0.3172 C 0 0 0 0 0 0 9.0336 7.1675 1.4752 C 0 0 0 0 0 0 7.8487 6.5843 1.9944 C 0 0 0 0 0 0 7.2025 7.0732 3.1124 O 0 0 0 0 0 0 7.8498 8.0667 3.8939 C 0 0 0 0 0 0 11.1215 7.4306 -0.2783 S 0 0 0 0 0 0 11.9156 6.3079 -1.4612 C 0 0 0 0 0 0 3.7107 -3.9591 2.4002 H 0 0 0 0 0 0 4.7718 -2.5793 2.7138 H 0 0 0 0 0 0 3.6418 -3.1325 3.9561 H 0 0 0 0 0 0 2.6222 -0.8374 4.1402 H 0 0 0 0 0 0 0.9130 0.6991 3.2686 H 0 0 0 0 0 0 0.8767 -1.4714 -0.4736 H 0 0 0 0 0 0 2.5769 -3.0183 0.4148 H 0 0 0 0 0 0 -0.5964 0.2823 -0.0429 H 0 0 0 0 0 0 1.3429 3.1610 3.2700 H 0 0 0 0 0 0 3.5945 4.1618 3.2175 H 0 0 0 0 0 0 3.5629 3.9463 -1.1178 H 0 0 0 0 0 0 1.2901 2.9447 -1.0262 H 0 0 0 0 0 0 5.3043 5.0629 0.0118 H 0 0 0 0 0 0 7.4905 4.1042 -0.3510 H 0 0 0 0 0 0 9.5342 5.1436 -1.2363 H 0 0 0 0 0 0 9.4953 8.0202 1.9479 H 0 0 0 0 0 0 7.9471 9.0042 3.3451 H 0 0 0 0 0 0 7.2529 8.2674 4.7835 H 0 0 0 0 0 0 8.8348 7.7360 4.2264 H 0 0 0 0 0 0 12.0850 5.3310 -1.0079 H 0 0 0 0 0 0 11.2995 6.1852 -2.3518 H 0 0 0 0 0 0 12.8791 6.7144 -1.7690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01112515 > 7.55412 > 7.45394e-05 > 1 > ZINC01112515-1206 $$$$ ZINC01112673 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0273 7.2007 0.0043 C 0 0 0 0 0 0 -1.6906 6.7924 -0.6351 C 0 0 0 0 0 0 -0.6546 6.5142 0.3532 N 0 0 0 0 0 0 -0.1573 5.3243 0.7631 C 0 0 0 0 0 0 0.8290 5.4539 1.6560 N 0 0 0 0 0 0 0.9916 6.8044 1.8499 N 0 0 0 0 0 0 0.0980 7.3885 1.0520 C 0 0 0 0 0 0 -0.0990 9.1349 0.8880 S 0 0 0 0 0 0 1.1473 9.6893 2.1047 C 0 0 0 0 0 0 1.2596 11.2060 2.2662 C 0 0 0 0 0 0 2.0639 11.6579 3.0763 O 0 0 0 0 0 0 0.4540 11.9552 1.4960 N 0 0 0 0 0 0 0.3077 13.3646 1.4018 C 0 0 0 0 0 0 1.0627 14.3084 2.1408 C 0 0 0 0 0 0 0.8350 15.6882 1.9674 C 0 0 0 0 0 0 -0.1430 16.1367 1.0589 C 0 0 0 0 0 0 -0.8948 15.2020 0.3218 C 0 0 0 0 0 0 -0.6686 13.8236 0.4939 C 0 0 0 0 0 0 -1.3947 12.9275 -0.2184 F 0 0 0 0 0 0 -0.5970 4.0170 0.2905 C 0 0 0 0 0 0 -1.9454 3.6182 0.4117 C 0 0 0 0 0 0 -2.3536 2.3557 -0.0610 C 0 0 0 0 0 0 -1.4158 1.4866 -0.6511 C 0 0 0 0 0 0 -0.0665 1.8762 -0.7629 C 0 0 0 0 0 0 0.3411 3.1390 -0.2913 C 0 0 0 0 0 0 0.8265 1.0473 -1.3187 N 0 0 0 0 0 0 -3.4119 6.4285 0.6694 H 0 0 0 0 0 0 -2.9290 8.1182 0.5852 H 0 0 0 0 0 0 -3.7816 7.3805 -0.7622 H 0 0 0 0 0 0 -1.3338 7.5850 -1.2941 H 0 0 0 0 0 0 -1.8274 5.9154 -1.2682 H 0 0 0 0 0 0 0.9116 9.2616 3.0799 H 0 0 0 0 0 0 2.1265 9.3052 1.8165 H 0 0 0 0 0 0 -0.1543 11.4252 0.8854 H 0 0 0 0 0 0 1.8215 14.0041 2.8452 H 0 0 0 0 0 0 1.4147 16.4024 2.5348 H 0 0 0 0 0 0 -0.3157 17.1953 0.9277 H 0 0 0 0 0 0 -1.6463 15.5375 -0.3771 H 0 0 0 0 0 0 -2.6658 4.2751 0.8749 H 0 0 0 0 0 0 -3.3856 2.0504 0.0315 H 0 0 0 0 0 0 -1.7418 0.5215 -1.0110 H 0 0 0 0 0 0 1.3733 3.4497 -0.3701 H 0 0 0 0 0 0 0.5852 0.0823 -1.4922 H 0 0 0 0 0 0 1.8151 1.2359 -1.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01112673 > -5.81879 > 0.000162556 > 1 > ZINC01112673-1207 $$$$ ZINC01113129 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2329 2.7777 0.7771 C 0 0 0 0 0 0 -1.6901 2.0846 -0.3580 C 0 0 0 0 0 0 -0.7649 1.5438 -1.2702 C 0 0 0 0 0 0 0.6230 1.7078 -1.0676 C 0 0 0 0 0 0 1.0847 2.4329 0.0610 C 0 0 0 0 0 0 0.1482 2.9386 0.9941 C 0 0 0 0 0 0 2.4939 2.4850 0.2597 N 0 0 0 0 0 0 3.3007 3.4669 0.7479 C 0 0 0 0 0 0 2.7990 5.0029 1.1971 S 0 0 0 0 0 0 4.5702 2.9738 0.7416 N 0 0 0 0 0 0 5.7442 3.4673 1.1917 C 0 0 0 0 0 0 5.9199 4.5216 1.7987 O 0 0 0 0 0 0 6.9574 2.5710 0.9295 C 0 0 0 0 0 0 6.5670 1.4329 0.1591 O 0 0 0 0 0 0 7.6213 0.7890 -0.4359 C 0 0 0 0 0 0 8.4075 -0.0731 0.3585 C 0 0 0 0 0 0 9.4842 -0.7816 -0.2043 C 0 0 0 0 0 0 9.7788 -0.6365 -1.5709 C 0 0 0 0 0 0 8.9966 0.2191 -2.3701 C 0 0 0 0 0 0 7.9124 0.9453 -1.8209 C 0 0 0 0 0 0 7.1273 1.8443 -2.6979 N 0 3 0 0 0 0 7.2169 1.6854 -3.9109 O 0 0 0 0 0 0 6.4321 2.7178 -2.1871 O 0 5 0 0 0 0 1.5019 1.1595 -1.9398 N 0 0 0 0 0 0 2.3044 1.9973 -2.8324 C 0 0 0 0 0 0 3.6389 1.3119 -3.1788 C 0 0 0 0 0 0 3.3997 0.0193 -3.7265 O 0 0 0 0 0 0 2.7005 -0.8222 -2.8153 C 0 0 0 0 0 0 1.3379 -0.1974 -2.4593 C 0 0 0 0 0 0 -1.9394 3.1810 1.4885 H 0 0 0 0 0 0 -2.7501 1.9600 -0.5253 H 0 0 0 0 0 0 -1.1307 1.0087 -2.1335 H 0 0 0 0 0 0 0.4747 3.4449 1.8899 H 0 0 0 0 0 0 2.9382 1.7087 -0.2052 H 0 0 0 0 0 0 4.7058 2.0652 0.3303 H 0 0 0 0 0 0 7.7138 3.1597 0.4066 H 0 0 0 0 0 0 7.3820 2.2544 1.8830 H 0 0 0 0 0 0 8.1794 -0.1993 1.4072 H 0 0 0 0 0 0 10.0806 -1.4403 0.4115 H 0 0 0 0 0 0 10.6038 -1.1815 -2.0083 H 0 0 0 0 0 0 9.2359 0.3223 -3.4191 H 0 0 0 0 0 0 1.7384 2.1784 -3.7474 H 0 0 0 0 0 0 2.4903 2.9774 -2.3901 H 0 0 0 0 0 0 4.2618 1.2232 -2.2883 H 0 0 0 0 0 0 4.1943 1.9102 -3.9016 H 0 0 0 0 0 0 3.3000 -0.9791 -1.9172 H 0 0 0 0 0 0 2.5563 -1.8002 -3.2749 H 0 0 0 0 0 0 0.8268 -0.8221 -1.7250 H 0 0 0 0 0 0 0.7045 -0.1673 -3.3472 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01113129 > 47.7292 > 8.34193e-05 > 1 > ZINC01113129-1208 $$$$ ZINC01113134 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8978 -0.0524 -1.2134 C 0 0 0 0 0 0 2.8008 1.3912 -0.7374 C 0 0 0 0 0 0 1.6326 2.0519 -0.4767 C 0 0 0 0 0 0 1.6446 3.5310 -0.0617 C 0 0 2 0 0 0 1.0919 4.0665 -0.8356 H 0 0 0 0 0 0 2.9899 4.0992 -0.0542 N 0 0 0 0 0 0 4.0840 3.2918 -0.2838 C 0 0 0 0 0 0 4.0383 2.0398 -0.5909 N 0 0 0 0 0 0 5.6735 4.1250 -0.1104 S 0 0 0 0 0 0 0.9388 3.7695 1.2652 C 0 0 0 0 0 0 1.5598 3.4050 2.4778 C 0 0 0 0 0 0 0.8952 3.6148 3.7000 C 0 0 0 0 0 0 -0.3913 4.1874 3.7169 C 0 0 0 0 0 0 -1.0268 4.5554 2.5048 C 0 0 0 0 0 0 -0.3503 4.3404 1.2880 C 0 0 0 0 0 0 -2.2790 5.1206 2.4280 O 0 0 0 0 0 0 -3.0167 5.2627 3.6352 C 0 0 0 0 0 0 -4.3882 5.8780 3.3506 C 0 0 0 0 0 0 -4.7201 6.2775 2.2335 O 0 0 0 0 0 0 -5.1568 5.9325 4.4479 O 0 0 0 0 0 0 -6.4607 6.4768 4.3438 C 0 0 0 0 0 0 0.3282 1.4155 -0.6481 C 0 0 0 0 0 0 -0.5373 1.8275 -1.4190 O 0 0 0 0 0 0 0.1687 0.3716 0.1868 N 0 0 0 0 0 0 -0.9373 -0.5067 0.3422 C 0 0 0 0 0 0 -0.9840 -1.2815 1.5214 C 0 0 0 0 0 0 -2.0389 -2.1884 1.7410 C 0 0 0 0 0 0 -3.0549 -2.3344 0.7783 C 0 0 0 0 0 0 -3.0117 -1.5744 -0.4054 C 0 0 0 0 0 0 -1.9575 -0.6670 -0.6269 C 0 0 0 0 0 0 2.1925 -0.2495 -2.0217 H 0 0 0 0 0 0 3.8964 -0.2700 -1.5947 H 0 0 0 0 0 0 2.6971 -0.7452 -0.3965 H 0 0 0 0 0 0 3.0615 5.0698 0.2122 H 0 0 0 0 0 0 6.4275 3.0619 -0.4061 H 0 0 0 0 0 0 2.5456 2.9609 2.4700 H 0 0 0 0 0 0 1.3730 3.3357 4.6278 H 0 0 0 0 0 0 -0.8686 4.3339 4.6734 H 0 0 0 0 0 0 -0.8397 4.6094 0.3623 H 0 0 0 0 0 0 -3.1559 4.2897 4.1074 H 0 0 0 0 0 0 -2.4812 5.9103 4.3298 H 0 0 0 0 0 0 -6.4232 7.5145 4.0093 H 0 0 0 0 0 0 -7.0647 5.9061 3.6370 H 0 0 0 0 0 0 -6.9549 6.4491 5.3147 H 0 0 0 0 0 0 0.9370 0.2285 0.8219 H 0 0 0 0 0 0 -0.2146 -1.1827 2.2730 H 0 0 0 0 0 0 -2.0689 -2.7724 2.6493 H 0 0 0 0 0 0 -3.8653 -3.0294 0.9455 H 0 0 0 0 0 0 -3.7873 -1.6863 -1.1491 H 0 0 0 0 0 0 -1.9513 -0.1095 -1.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01113134 > 4_R_6_3_10_5 > 18.8861 > 4.88693e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC01113134-1209 $$$$ ZINC01113578 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.1778 18.0846 1.1157 C 0 0 0 0 0 0 8.3332 17.4448 2.2209 C 0 0 0 0 0 0 7.7337 16.2618 1.7226 O 0 0 0 0 0 0 6.9400 15.5308 2.5289 C 0 0 0 0 0 0 6.6984 15.8318 3.6993 O 0 0 0 0 0 0 6.3842 14.3189 1.8589 C 0 0 0 0 0 0 5.5316 13.4567 2.5832 C 0 0 0 0 0 0 4.9905 12.3058 1.9782 C 0 0 0 0 0 0 5.2848 11.9947 0.6345 C 0 0 0 0 0 0 6.1459 12.8503 -0.0928 C 0 0 0 0 0 0 6.6866 14.0013 0.5136 C 0 0 0 0 0 0 4.7092 10.8086 0.1033 N 0 0 0 0 0 0 4.6042 10.3879 -1.1696 C 0 0 0 0 0 0 5.0151 11.0087 -2.1464 O 0 0 0 0 0 0 3.9148 9.0405 -1.3874 C 0 0 0 0 0 0 3.0806 8.3575 0.0892 S 0 0 0 0 0 0 2.4300 6.8758 -0.6154 C 0 0 0 0 0 0 2.6659 6.4650 -1.8611 N 0 0 0 0 0 0 1.9810 5.2802 -1.9927 N 0 0 0 0 0 0 1.4037 5.0542 -0.8090 C 0 0 0 0 0 0 1.6316 6.0444 0.0820 N 0 0 0 0 0 0 1.1427 6.1845 1.4442 C 0 0 0 0 0 0 0.5691 3.8814 -0.5758 C 0 0 0 0 0 0 -0.4573 3.4017 -1.3476 C 0 0 0 0 0 0 -1.0395 2.2100 -0.8215 C 0 0 0 0 0 0 -0.4388 1.7920 0.3382 C 0 0 0 0 0 0 0.8661 2.8516 0.8034 S 0 0 0 0 0 0 9.9641 17.4072 0.7817 H 0 0 0 0 0 0 8.5639 18.3398 0.2517 H 0 0 0 0 0 0 9.6526 18.9993 1.4709 H 0 0 0 0 0 0 7.5607 18.1394 2.5546 H 0 0 0 0 0 0 8.9579 17.2085 3.0837 H 0 0 0 0 0 0 5.2880 13.6775 3.6132 H 0 0 0 0 0 0 4.3413 11.6670 2.5592 H 0 0 0 0 0 0 6.4144 12.6444 -1.1179 H 0 0 0 0 0 0 7.3382 14.6339 -0.0718 H 0 0 0 0 0 0 4.2628 10.1923 0.7668 H 0 0 0 0 0 0 4.6639 8.3307 -1.7402 H 0 0 0 0 0 0 3.1841 9.1573 -2.1888 H 0 0 0 0 0 0 1.8617 5.7468 2.1367 H 0 0 0 0 0 0 1.0014 7.2366 1.6913 H 0 0 0 0 0 0 0.1830 5.6798 1.5548 H 0 0 0 0 0 0 -0.7989 3.8641 -2.2627 H 0 0 0 0 0 0 -1.8620 1.7068 -1.3103 H 0 0 0 0 0 0 -0.6712 0.9241 0.9396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC01113578 > -1.74366 > 9.18484e-05 > 1 > ZINC01113578-1210 $$$$ ZINC01115212 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 13.3609 -8.5645 -0.3430 C 0 0 0 0 0 0 12.6045 -7.6027 0.5749 C 0 0 0 0 0 0 11.5065 -7.0662 -0.1485 O 0 0 0 0 0 0 10.6779 -6.1671 0.4843 C 0 0 0 0 0 0 10.8458 -5.7349 1.8267 C 0 0 0 0 0 0 9.9500 -4.8095 2.3992 C 0 0 0 0 0 0 8.8884 -4.3219 1.6197 C 0 0 0 0 0 0 8.6928 -4.7354 0.2709 C 0 0 0 0 0 0 9.6029 -5.6614 -0.2765 C 0 0 0 0 0 0 7.5836 -4.1184 -0.2855 N 0 0 0 0 0 0 7.1396 -3.3598 0.7133 C 0 0 0 0 0 0 7.8528 -3.4344 1.8457 N 0 0 0 0 0 0 7.6332 -2.9168 2.6794 H 0 0 0 0 0 0 5.7309 -2.3160 0.6357 S 0 0 0 0 0 0 5.2958 -2.5589 -1.1232 C 0 0 0 0 0 0 4.0777 -1.7681 -1.5995 C 0 0 0 0 0 0 3.8225 -1.7360 -2.8004 O 0 0 0 0 0 0 3.3582 -1.1452 -0.6494 N 0 0 0 0 0 0 2.1898 -0.3417 -0.7592 C 0 0 0 0 0 0 1.3738 -0.2881 -1.9152 C 0 0 0 0 0 0 0.2206 0.5196 -1.9347 C 0 0 0 0 0 0 -0.1392 1.2760 -0.8048 C 0 0 0 0 0 0 0.6802 1.2396 0.3524 C 0 0 0 0 0 0 1.8259 0.4216 0.3712 C 0 0 0 0 0 0 0.3744 1.9833 1.4698 O 0 0 0 0 0 0 -0.5693 3.0243 1.2415 C 0 0 0 0 0 0 -1.7482 2.4778 0.4213 C 0 0 0 0 0 0 -1.2810 2.0427 -0.8505 O 0 0 0 0 0 0 13.7288 -8.0477 -1.2295 H 0 0 0 0 0 0 14.2165 -9.0037 0.1698 H 0 0 0 0 0 0 12.7134 -9.3767 -0.6738 H 0 0 0 0 0 0 13.2729 -6.8040 0.9000 H 0 0 0 0 0 0 12.2533 -8.1384 1.4581 H 0 0 0 0 0 0 11.6577 -6.1016 2.4374 H 0 0 0 0 0 0 10.0836 -4.4854 3.4198 H 0 0 0 0 0 0 9.4709 -5.9861 -1.2962 H 0 0 0 0 0 0 5.1052 -3.6173 -1.3037 H 0 0 0 0 0 0 6.1488 -2.2798 -1.7429 H 0 0 0 0 0 0 3.7531 -1.2394 0.2752 H 0 0 0 0 0 0 1.6028 -0.8642 -2.7989 H 0 0 0 0 0 0 -0.3982 0.5505 -2.8191 H 0 0 0 0 0 0 2.4307 0.3994 1.2653 H 0 0 0 0 0 0 -0.9176 3.4024 2.2027 H 0 0 0 0 0 0 -0.0875 3.8543 0.7225 H 0 0 0 0 0 0 -2.2322 1.6499 0.9414 H 0 0 0 0 0 0 -2.5012 3.2522 0.2747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01115212 > -29.2292 > 8.32437e-05 > 1 > ZINC01115212-1211 $$$$ ZINC01115889 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3710 -4.8616 -8.2351 C 0 0 0 0 0 0 6.5752 -3.9125 -7.3633 C 0 0 0 0 0 0 5.9916 -4.3720 -6.1662 C 0 0 0 0 0 0 5.2503 -3.4926 -5.3537 C 0 0 0 0 0 0 5.0886 -2.1368 -5.7285 C 0 0 0 0 0 0 5.6661 -1.6876 -6.9354 C 0 0 0 0 0 0 6.4072 -2.5676 -7.7473 C 0 0 0 0 0 0 4.3414 -1.1908 -4.9748 N 0 0 0 0 0 0 3.9165 -1.2501 -3.6999 C 0 0 0 0 0 0 4.1929 -2.1523 -2.9126 O 0 0 0 0 0 0 3.1361 -0.0907 -3.2180 C 0 0 0 0 0 0 2.9148 0.3426 -1.9354 C 0 0 0 0 0 0 2.0604 1.4813 -1.8878 C 0 0 0 0 0 0 1.6388 1.9190 -3.1135 C 0 0 0 0 0 0 2.2778 0.9082 -4.3820 S 0 0 0 0 0 0 1.6086 2.1938 -0.3361 S 0 0 0 0 0 0 1.3325 3.6192 -0.5644 O 0 0 0 0 0 0 2.5377 1.7257 0.7017 O 0 0 0 0 0 0 0.0748 1.4897 0.0018 N 0 0 0 0 0 0 -0.2988 0.1994 -0.0604 C 0 0 0 0 0 0 -1.6220 -0.1124 -0.4375 C 0 0 0 0 0 0 -2.0404 -1.4541 -0.5261 C 0 0 0 0 0 0 -1.1406 -2.4975 -0.2299 C 0 0 0 0 0 0 0.1778 -2.1901 0.1605 C 0 0 0 0 0 0 0.5946 -0.8488 0.2514 C 0 0 0 0 0 0 -1.5843 -3.9421 -0.3319 C 0 0 0 0 0 0 6.7128 -5.3594 -8.9475 H 0 0 0 0 0 0 8.1408 -4.3272 -8.7925 H 0 0 0 0 0 0 7.8631 -5.6241 -7.6307 H 0 0 0 0 0 0 6.1063 -5.4026 -5.8629 H 0 0 0 0 0 0 4.8098 -3.8850 -4.4497 H 0 0 0 0 0 0 5.5520 -0.6604 -7.2490 H 0 0 0 0 0 0 6.8459 -2.2048 -8.6655 H 0 0 0 0 0 0 4.1110 -0.3361 -5.4538 H 0 0 0 0 0 0 3.3240 -0.1191 -1.0482 H 0 0 0 0 0 0 0.9966 2.7625 -3.3213 H 0 0 0 0 0 0 -0.6655 2.1685 -0.0389 H 0 0 0 0 0 0 -2.3275 0.6709 -0.6729 H 0 0 0 0 0 0 -3.0543 -1.6780 -0.8248 H 0 0 0 0 0 0 0.8770 -2.9803 0.3944 H 0 0 0 0 0 0 1.6051 -0.6417 0.5710 H 0 0 0 0 0 0 -2.6617 -4.0333 -0.1911 H 0 0 0 0 0 0 -1.3301 -4.3449 -1.3126 H 0 0 0 0 0 0 -1.0938 -4.5524 0.4272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01115889 > -16.7439 > 9.19108e-05 > 1 > ZINC01115889-1212 $$$$ ZINC01117638 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5332 10.9006 0.9149 C 0 0 0 0 0 0 -1.4976 10.4592 2.0233 C 0 0 0 0 0 0 -2.6299 9.6968 1.4935 N 0 0 0 0 0 0 -3.7975 10.5376 1.2209 C 0 0 0 0 0 0 -4.7645 10.5817 2.4112 C 0 0 0 0 0 0 -2.6043 8.3491 1.2821 C 0 0 0 0 0 0 -3.7777 7.6375 0.9301 C 0 0 0 0 0 0 -3.7510 6.2466 0.7094 C 0 0 0 0 0 0 -2.5464 5.5241 0.8220 C 0 0 0 0 0 0 -1.3720 6.2174 1.1893 C 0 0 0 0 0 0 -1.4032 7.6084 1.4109 C 0 0 0 0 0 0 -2.5409 4.0400 0.5932 C 0 0 0 0 0 0 -3.5336 3.3501 0.8166 O 0 0 0 0 0 0 -1.4247 3.5395 0.0546 N 0 0 0 0 0 0 -1.3973 2.1915 -0.3550 N 0 0 0 0 0 0 -0.3126 1.3967 -0.4801 C 0 0 0 0 0 0 -0.4419 -0.0910 -1.2037 S 0 0 0 0 0 0 0.7906 1.9657 0.0763 N 0 0 0 0 0 0 2.1331 1.5018 0.0661 C 0 0 0 0 0 0 2.8574 1.5338 1.2865 C 0 0 0 0 0 0 4.2125 1.1346 1.3352 C 0 0 0 0 0 0 4.8176 0.7238 0.1377 C 0 0 0 0 0 0 4.1263 0.7095 -1.0554 C 0 0 0 0 0 0 2.7800 1.1002 -1.1319 C 0 0 0 0 0 0 4.9463 0.2858 -2.0504 O 0 0 0 0 0 0 6.1806 0.0098 -1.4397 C 0 0 0 0 0 0 6.0915 0.3057 -0.0691 O 0 0 0 0 0 0 0.3011 11.4651 1.3313 H 0 0 0 0 0 0 -0.1207 10.0491 0.3744 H 0 0 0 0 0 0 -1.0355 11.5407 0.1894 H 0 0 0 0 0 0 -1.8621 11.3413 2.5524 H 0 0 0 0 0 0 -0.9717 9.8793 2.7822 H 0 0 0 0 0 0 -3.4742 11.5527 0.9844 H 0 0 0 0 0 0 -4.3111 10.1942 0.3224 H 0 0 0 0 0 0 -5.6260 11.2102 2.1858 H 0 0 0 0 0 0 -5.1364 9.5898 2.6672 H 0 0 0 0 0 0 -4.2794 10.9914 3.2973 H 0 0 0 0 0 0 -4.7282 8.1373 0.8320 H 0 0 0 0 0 0 -4.6663 5.7317 0.4519 H 0 0 0 0 0 0 -0.4360 5.6951 1.3169 H 0 0 0 0 0 0 -0.4776 8.0915 1.6806 H 0 0 0 0 0 0 -0.6660 4.0880 -0.3200 H 0 0 0 0 0 0 -2.3272 1.8684 -0.6008 H 0 0 0 0 0 0 0.6056 2.7348 0.6982 H 0 0 0 0 0 0 2.3742 1.8517 2.1988 H 0 0 0 0 0 0 4.7685 1.1435 2.2607 H 0 0 0 0 0 0 2.2648 1.0867 -2.0810 H 0 0 0 0 0 0 6.9608 0.6189 -1.8975 H 0 0 0 0 0 0 6.4235 -1.0455 -1.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01117638 > -1.32359 > 7.49806e-05 > 1 > ZINC01117638-1213 $$$$ ZINC01117642 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8479 0.0525 2.5694 C 0 0 0 0 0 0 -0.3593 -0.2705 2.0815 C 0 0 0 0 0 0 -0.9306 0.2717 0.7873 C 0 0 0 0 0 0 -2.0861 1.1289 1.0195 N 0 0 0 0 0 0 -2.1212 2.3981 1.4886 C 0 0 0 0 0 0 -3.3672 2.8639 1.6299 N 0 0 0 0 0 0 -4.1995 1.8520 1.2201 N 0 0 0 0 0 0 -3.3967 0.8464 0.8706 C 0 0 0 0 0 0 -3.9655 -0.7212 0.2916 S 0 0 0 0 0 0 -5.7670 -0.4120 0.3165 C 0 0 0 0 0 0 -6.6284 -1.5882 -0.1459 C 0 0 0 0 0 0 -7.8462 -1.4451 -0.2034 O 0 0 0 0 0 0 -5.9820 -2.7216 -0.4640 N 0 0 0 0 0 0 -6.4748 -3.9728 -0.9199 C 0 0 0 0 0 0 -7.8444 -4.2839 -1.1076 C 0 0 0 0 0 0 -8.2211 -5.5624 -1.5647 C 0 0 0 0 0 0 -7.2411 -6.5348 -1.8358 C 0 0 0 0 0 0 -5.8804 -6.2315 -1.6499 C 0 0 0 0 0 0 -5.5015 -4.9558 -1.1937 C 0 0 0 0 0 0 -4.1894 -4.6652 -1.0144 F 0 0 0 0 0 0 -7.6075 -7.7613 -2.2745 F 0 0 0 0 0 0 -0.9552 3.1970 1.8636 C 0 0 0 0 0 0 0.0473 3.4647 0.9051 C 0 0 0 0 0 0 1.1958 4.1999 1.2570 C 0 0 0 0 0 0 1.3469 4.6774 2.5722 C 0 0 0 0 0 0 0.3440 4.4316 3.5290 C 0 0 0 0 0 0 -0.8104 3.7044 3.1796 C 0 0 0 0 0 0 -1.7707 3.5124 4.1330 O 0 0 0 0 0 0 1.2008 -0.3660 3.5012 H 0 0 0 0 0 0 1.5018 0.7405 2.0525 H 0 0 0 0 0 0 -0.9854 -0.9585 2.6332 H 0 0 0 0 0 0 -0.1719 0.8302 0.2414 H 0 0 0 0 0 0 -1.2073 -0.5631 0.1440 H 0 0 0 0 0 0 -6.0726 -0.1466 1.3292 H 0 0 0 0 0 0 -5.9929 0.4447 -0.3196 H 0 0 0 0 0 0 -4.9756 -2.6697 -0.3699 H 0 0 0 0 0 0 -8.6256 -3.5663 -0.9097 H 0 0 0 0 0 0 -9.2652 -5.7997 -1.7082 H 0 0 0 0 0 0 -5.1283 -6.9772 -1.8572 H 0 0 0 0 0 0 -0.0658 3.1082 -0.1080 H 0 0 0 0 0 0 1.9597 4.3996 0.5188 H 0 0 0 0 0 0 2.2261 5.2419 2.8473 H 0 0 0 0 0 0 0.4548 4.8106 4.5348 H 0 0 0 0 0 0 -2.6169 3.2954 3.7587 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 M END > ZINC01117642 > -2.19413 > 0.000114686 > 1 > ZINC01117642-1214 $$$$ ZINC01117719 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.0497 4.2590 -2.6104 C 0 0 0 0 0 0 2.6001 4.1496 -1.1477 C 0 0 0 0 0 0 1.3704 3.3671 -1.0089 N 0 0 0 0 0 0 0.1668 4.2012 -1.0206 C 0 0 0 0 0 0 -0.2827 4.5811 0.3961 C 0 0 0 0 0 0 1.3460 2.0083 -0.8872 C 0 0 0 0 0 0 0.1433 1.3170 -0.5988 C 0 0 0 0 0 0 0.1187 -0.0854 -0.4704 C 0 0 0 0 0 0 1.2991 -0.8410 -0.6162 C 0 0 0 0 0 0 2.5020 -0.1674 -0.9222 C 0 0 0 0 0 0 2.5226 1.2355 -1.0498 C 0 0 0 0 0 0 1.2505 -2.3362 -0.4874 C 0 0 0 0 0 0 0.2415 -2.9760 -0.7781 O 0 0 0 0 0 0 2.3356 -2.9086 0.0427 N 0 0 0 0 0 0 2.3083 -4.2824 0.3547 N 0 0 0 0 0 0 3.3654 -5.1064 0.5205 C 0 0 0 0 0 0 3.1424 -6.6437 1.1058 S 0 0 0 0 0 0 4.5247 -4.5162 0.1213 N 0 0 0 0 0 0 5.8582 -4.9965 0.2141 C 0 0 0 0 0 0 6.3787 -5.5762 1.3927 C 0 0 0 0 0 0 7.7223 -5.9904 1.4430 C 0 0 0 0 0 0 8.5606 -5.8129 0.3256 C 0 0 0 0 0 0 8.0598 -5.2115 -0.8535 C 0 0 0 0 0 0 6.7087 -4.7987 -0.8924 C 0 0 0 0 0 0 8.9163 -4.9887 -2.0517 C 0 0 0 0 0 0 8.5354 -4.3802 -3.0505 O 0 0 0 0 0 0 10.3345 -5.5478 -2.0285 C 0 0 0 0 0 0 3.9665 4.8431 -2.6902 H 0 0 0 0 0 0 3.2408 3.2802 -3.0495 H 0 0 0 0 0 0 2.2907 4.7510 -3.2189 H 0 0 0 0 0 0 2.4465 5.1521 -0.7445 H 0 0 0 0 0 0 3.3931 3.7225 -0.5332 H 0 0 0 0 0 0 0.3537 5.1114 -1.5929 H 0 0 0 0 0 0 -0.6384 3.6980 -1.5568 H 0 0 0 0 0 0 -0.5093 3.7014 0.9980 H 0 0 0 0 0 0 0.4907 5.1471 0.9156 H 0 0 0 0 0 0 -1.1794 5.1999 0.3635 H 0 0 0 0 0 0 -0.7879 1.8439 -0.4649 H 0 0 0 0 0 0 -0.8168 -0.5833 -0.2559 H 0 0 0 0 0 0 3.4198 -0.7141 -1.0780 H 0 0 0 0 0 0 3.4652 1.7006 -1.2908 H 0 0 0 0 0 0 3.1004 -2.4123 0.4729 H 0 0 0 0 0 0 1.3544 -4.6023 0.4883 H 0 0 0 0 0 0 4.4077 -3.6996 -0.4545 H 0 0 0 0 0 0 5.7536 -5.7107 2.2639 H 0 0 0 0 0 0 8.1087 -6.4446 2.3441 H 0 0 0 0 0 0 9.5875 -6.1403 0.3967 H 0 0 0 0 0 0 6.3212 -4.3386 -1.7911 H 0 0 0 0 0 0 10.3166 -6.6209 -1.8403 H 0 0 0 0 0 0 10.8201 -5.3762 -2.9890 H 0 0 0 0 0 0 10.9231 -5.0583 -1.2534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01117719 > -13.6003 > 9.9661e-05 > 1 > ZINC01117719-1215 $$$$ ZINC01117746 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5894 7.4639 4.0835 C 0 0 0 0 0 0 -0.6866 7.0249 3.0786 O 0 0 0 0 0 0 -0.7481 5.7125 2.6579 C 0 0 0 0 0 0 -1.5821 4.7410 3.2563 C 0 0 0 0 0 0 -1.6088 3.4106 2.7858 C 0 0 0 0 0 0 -0.7950 3.0322 1.6912 C 0 0 0 0 0 0 0.0453 4.0076 1.0977 C 0 0 0 0 0 0 0.0750 5.3426 1.5727 C 0 0 0 0 0 0 0.8743 6.3307 1.0343 O 0 0 0 0 0 0 1.6848 6.0176 -0.0881 C 0 0 0 0 0 0 -0.8300 1.7165 1.2751 O 0 0 0 0 0 0 -0.2232 1.3755 0.0371 C 0 0 0 0 0 0 -2.5356 2.4334 3.4461 C 0 0 0 0 0 0 -3.3901 1.8102 2.8211 O 0 0 0 0 0 0 -2.3781 2.3265 4.7695 N 0 0 0 0 0 0 -3.2866 1.5690 5.5394 N 0 0 0 0 0 0 -4.0432 2.0181 6.5660 C 0 0 0 0 0 0 -5.0593 0.9892 7.3793 S 0 0 0 0 0 0 -3.8572 3.3507 6.7617 N 0 0 0 0 0 0 -4.4587 4.2323 7.7011 C 0 0 0 0 0 0 -4.4908 3.9187 9.0794 C 0 0 0 0 0 0 -5.0098 4.8371 10.0095 C 0 0 0 0 0 0 -5.4805 6.0890 9.5754 C 0 0 0 0 0 0 -5.4357 6.4260 8.2078 C 0 0 0 0 0 0 -4.9263 5.4988 7.2599 C 0 0 0 0 0 0 -4.9060 5.8635 5.8904 C 0 0 0 0 0 0 -5.3695 7.1275 5.4774 C 0 0 0 0 0 0 -5.8625 8.0419 6.4255 C 0 0 0 0 0 0 -5.8986 7.6903 7.7875 C 0 0 0 0 0 0 -2.6272 7.3184 3.7803 H 0 0 0 0 0 0 -1.4132 6.9530 5.0308 H 0 0 0 0 0 0 -1.4444 8.5305 4.2546 H 0 0 0 0 0 0 -2.2292 5.0074 4.0763 H 0 0 0 0 0 0 0.6809 3.7271 0.2755 H 0 0 0 0 0 0 2.4229 5.2520 0.1541 H 0 0 0 0 0 0 1.0829 5.6880 -0.9360 H 0 0 0 0 0 0 2.2276 6.9106 -0.3979 H 0 0 0 0 0 0 -0.4608 0.3395 -0.2045 H 0 0 0 0 0 0 0.8628 1.4593 0.0899 H 0 0 0 0 0 0 -0.5970 1.9971 -0.7779 H 0 0 0 0 0 0 -1.6347 2.7377 5.3136 H 0 0 0 0 0 0 -3.4188 0.6412 5.1538 H 0 0 0 0 0 0 -3.3467 3.8136 6.0314 H 0 0 0 0 0 0 -4.1130 2.9712 9.4355 H 0 0 0 0 0 0 -5.0395 4.5815 11.0587 H 0 0 0 0 0 0 -5.8731 6.7893 10.2986 H 0 0 0 0 0 0 -4.5594 5.1778 5.1330 H 0 0 0 0 0 0 -5.3580 7.3922 4.4296 H 0 0 0 0 0 0 -6.2230 9.0099 6.1081 H 0 0 0 0 0 0 -6.2863 8.3958 8.5081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01117746 > 12.0504 > 0.000136945 > 1 > ZINC01117746-1216 $$$$ ZINC01117964 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 12.6048 -5.8187 0.5390 C 0 0 0 0 0 0 11.2644 -5.0908 0.6544 C 0 0 0 0 0 0 10.9132 -4.5963 -0.6295 O 0 0 0 0 0 0 9.7358 -3.8931 -0.7612 C 0 0 0 0 0 0 9.4241 -3.4070 -2.0452 C 0 0 0 0 0 0 8.2429 -2.6772 -2.2779 C 0 0 0 0 0 0 7.3467 -2.4140 -1.2155 C 0 0 0 0 0 0 7.6509 -2.9079 0.0700 C 0 0 0 0 0 0 8.8336 -3.6373 0.2998 C 0 0 0 0 0 0 6.1264 -1.7007 -1.3655 N 0 0 0 0 0 0 5.7045 -0.9060 -2.3649 C 0 0 0 0 0 0 6.3562 -0.6475 -3.3730 O 0 0 0 0 0 0 4.3144 -0.2895 -2.2055 C 0 0 0 0 0 0 3.5938 -0.4397 -0.5318 S 0 0 0 0 0 0 2.0787 0.4038 -0.8159 C 0 0 0 0 0 0 1.2268 0.6487 0.1824 N 0 0 0 0 0 0 1.3361 0.4037 1.1498 H 0 0 0 0 0 0 0.2051 1.2924 -0.4051 C 0 0 0 0 0 0 0.4152 1.4395 -1.7195 N 0 0 0 0 0 0 1.6395 0.8583 -1.9877 N 0 0 0 0 0 0 -0.9901 1.7751 0.2930 C 0 0 0 0 0 0 -1.1358 1.5989 1.6894 C 0 0 0 0 0 0 -2.2892 2.0660 2.3516 C 0 0 0 0 0 0 -3.3074 2.7129 1.6266 C 0 0 0 0 0 0 -3.1723 2.8931 0.2378 C 0 0 0 0 0 0 -2.0196 2.4265 -0.4250 C 0 0 0 0 0 0 -4.7167 3.2826 2.4400 Cl 0 0 0 0 0 0 12.9178 -6.2179 1.5036 H 0 0 0 0 0 0 12.5372 -6.6499 -0.1632 H 0 0 0 0 0 0 13.3847 -5.1443 0.1849 H 0 0 0 0 0 0 11.3531 -4.2699 1.3677 H 0 0 0 0 0 0 10.5021 -5.7815 1.0181 H 0 0 0 0 0 0 10.1009 -3.5986 -2.8648 H 0 0 0 0 0 0 8.0469 -2.3372 -3.2833 H 0 0 0 0 0 0 6.9810 -2.7274 0.8975 H 0 0 0 0 0 0 9.0254 -3.9905 1.3008 H 0 0 0 0 0 0 5.4822 -1.7462 -0.5900 H 0 0 0 0 0 0 3.6496 -0.7626 -2.9291 H 0 0 0 0 0 0 4.3760 0.7660 -2.4738 H 0 0 0 0 0 0 -0.3701 1.1071 2.2687 H 0 0 0 0 0 0 -2.3970 1.9301 3.4179 H 0 0 0 0 0 0 -3.9534 3.3896 -0.3194 H 0 0 0 0 0 0 -1.9289 2.5717 -1.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01117964 > -22.1062 > 0.000121254 > 1 > ZINC01117964-1217 $$$$ ZINC01119055 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.4548 3.7948 1.3692 C 0 0 0 0 0 0 -0.6597 3.2454 -0.0520 C 0 0 0 0 0 0 -0.7107 4.3788 -1.0814 C 0 0 0 0 0 0 0.4363 2.4140 -0.4204 O 0 0 0 0 0 0 0.5106 1.1175 0.0453 C 0 0 0 0 0 0 -0.4629 0.4906 0.8618 C 0 0 0 0 0 0 -0.2910 -0.8431 1.2822 C 0 0 0 0 0 0 0.8551 -1.5753 0.9061 C 0 0 0 0 0 0 1.8179 -0.9574 0.0755 C 0 0 0 0 0 0 1.6438 0.3763 -0.3425 C 0 0 0 0 0 0 1.0105 -2.9995 1.3562 C 0 0 0 0 0 0 0.0356 -3.7139 1.5819 O 0 0 0 0 0 0 2.2645 -3.4056 1.5777 N 0 0 0 0 0 0 2.4890 -4.6657 2.1669 N 0 0 0 0 0 0 3.6078 -5.4183 2.0898 C 0 0 0 0 0 0 3.7744 -6.7680 3.0417 S 0 0 0 0 0 0 4.4698 -4.9362 1.1539 N 0 0 0 0 0 0 5.7814 -5.3755 0.8314 C 0 0 0 0 0 0 6.7610 -5.6281 1.8177 C 0 0 0 0 0 0 8.0631 -6.0166 1.4465 C 0 0 0 0 0 0 8.4137 -6.1411 0.0811 C 0 0 0 0 0 0 7.4369 -5.8591 -0.9005 C 0 0 0 0 0 0 6.1339 -5.4740 -0.5294 C 0 0 0 0 0 0 9.7817 -6.5506 -0.3499 C 0 0 0 0 0 0 10.1332 -6.6037 -1.5273 O 0 0 0 0 0 0 10.7882 -6.9225 0.7333 C 0 0 0 0 0 0 0.4759 4.3582 1.4391 H 0 0 0 0 0 0 -1.2698 4.4611 1.6525 H 0 0 0 0 0 0 -0.4102 2.9988 2.1114 H 0 0 0 0 0 0 -1.6038 2.7045 -0.1233 H 0 0 0 0 0 0 -0.8518 3.9821 -2.0871 H 0 0 0 0 0 0 -1.5344 5.0628 -0.8763 H 0 0 0 0 0 0 0.2143 4.9560 -1.0801 H 0 0 0 0 0 0 -1.3540 1.0071 1.1822 H 0 0 0 0 0 0 -1.0474 -1.3081 1.8997 H 0 0 0 0 0 0 2.6908 -1.4960 -0.2614 H 0 0 0 0 0 0 2.3846 0.8416 -0.9767 H 0 0 0 0 0 0 3.0738 -2.8044 1.5922 H 0 0 0 0 0 0 1.6893 -4.9524 2.7219 H 0 0 0 0 0 0 4.0685 -4.2809 0.5045 H 0 0 0 0 0 0 6.5209 -5.5305 2.8669 H 0 0 0 0 0 0 8.7795 -6.2134 2.2300 H 0 0 0 0 0 0 7.6853 -5.9425 -1.9499 H 0 0 0 0 0 0 5.4065 -5.2697 -1.3016 H 0 0 0 0 0 0 10.4024 -7.7362 1.3466 H 0 0 0 0 0 0 11.7234 -7.2490 0.2789 H 0 0 0 0 0 0 10.9966 -6.0628 1.3692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01119055 > -4.76069 > 5.9423e-05 > 1 > ZINC01119055-1218 $$$$ ZINC01119383 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.2818 15.2787 -1.7735 C 0 0 0 0 0 0 -5.2515 14.3843 -2.5508 C 0 0 0 0 0 0 -5.0271 13.0322 -2.1919 O 0 0 0 0 0 0 -5.7695 12.0636 -2.7617 C 0 0 0 0 0 0 -6.6569 12.2845 -3.5878 O 0 0 0 0 0 0 -5.4086 10.6956 -2.2871 C 0 0 0 0 0 0 -6.0963 9.5775 -2.8110 C 0 0 0 0 0 0 -5.7760 8.2725 -2.3881 C 0 0 0 0 0 0 -4.7501 8.0623 -1.4450 C 0 0 0 0 0 0 -4.0757 9.1764 -0.8974 C 0 0 0 0 0 0 -4.3955 10.4809 -1.3220 C 0 0 0 0 0 0 -4.4993 6.7340 -1.0072 N 0 0 0 0 0 0 -3.3123 6.0793 -0.8975 C 0 0 0 0 0 0 -1.8160 6.6598 -1.3757 S 0 0 0 0 0 0 -3.5546 4.8672 -0.3304 N 0 0 0 0 0 0 -2.6499 3.7960 -0.1038 C 0 0 0 0 0 0 -2.6221 3.2001 1.1736 C 0 0 0 0 0 0 -1.7726 2.1053 1.4272 C 0 0 0 0 0 0 -0.9411 1.5918 0.4089 C 0 0 0 0 0 0 -1.0115 2.1558 -0.8851 C 0 0 0 0 0 0 -1.8603 3.2499 -1.1406 C 0 0 0 0 0 0 -0.0524 0.4135 0.7010 C 0 0 0 0 0 0 -0.5350 -0.5833 1.2382 O 0 0 0 0 0 0 1.2609 0.5056 0.3893 N 0 0 0 0 0 0 1.9797 1.7043 -0.0504 C 0 0 0 0 0 0 3.4602 1.4122 0.1984 C 0 0 0 0 0 0 3.5544 -0.1046 0.1007 C 0 0 0 0 0 0 2.1995 -0.5925 0.6180 C 0 0 0 0 0 0 -3.2464 15.0230 -1.9998 H 0 0 0 0 0 0 -4.4312 16.3274 -2.0303 H 0 0 0 0 0 0 -4.4275 15.1732 -0.6983 H 0 0 0 0 0 0 -5.1035 14.5121 -3.6242 H 0 0 0 0 0 0 -6.2826 14.6612 -2.3258 H 0 0 0 0 0 0 -6.8765 9.7187 -3.5462 H 0 0 0 0 0 0 -6.3167 7.4359 -2.8060 H 0 0 0 0 0 0 -3.3046 9.0383 -0.1529 H 0 0 0 0 0 0 -3.8514 11.3111 -0.8952 H 0 0 0 0 0 0 -5.3289 6.1817 -0.8698 H 0 0 0 0 0 0 -4.4608 4.7397 0.0879 H 0 0 0 0 0 0 -3.2420 3.5826 1.9713 H 0 0 0 0 0 0 -1.7539 1.6564 2.4106 H 0 0 0 0 0 0 -0.4219 1.7469 -1.6924 H 0 0 0 0 0 0 -1.9005 3.6679 -2.1366 H 0 0 0 0 0 0 1.8066 1.8592 -1.1156 H 0 0 0 0 0 0 1.6576 2.6018 0.4810 H 0 0 0 0 0 0 3.7342 1.7330 1.2048 H 0 0 0 0 0 0 4.1174 1.9253 -0.5048 H 0 0 0 0 0 0 4.3944 -0.5149 0.6626 H 0 0 0 0 0 0 3.6768 -0.3984 -0.9429 H 0 0 0 0 0 0 2.2480 -0.8005 1.6884 H 0 0 0 0 0 0 1.8792 -1.5065 0.1149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01119383 > 49.3823 > 6.57977e-05 > 1 > ZINC01119383-1219 $$$$ ZINC01119731 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.0225 0.8935 1.0599 C 0 0 0 0 0 0 0.7035 1.4717 0.5816 C 0 0 0 0 0 0 -0.4305 1.4192 1.4173 C 0 0 0 0 0 0 -1.6585 1.9528 0.9828 C 0 0 0 0 0 0 -1.7717 2.5517 -0.2895 C 0 0 0 0 0 0 -0.6322 2.5955 -1.1296 C 0 0 0 0 0 0 0.5978 2.0618 -0.6977 C 0 0 0 0 0 0 1.9649 2.1353 -1.7522 Cl 0 0 0 0 0 0 -3.0505 3.0564 -0.6553 N 0 0 0 0 0 0 -3.4122 3.8523 -1.6761 C 0 0 0 0 0 0 -2.6428 4.3109 -2.5168 O 0 0 0 0 0 0 -4.9011 4.1986 -1.7565 C 0 0 0 0 0 0 -5.5825 3.6741 -0.6156 O 0 0 0 0 0 0 -6.9380 3.8916 -0.5115 C 0 0 0 0 0 0 -7.7095 4.5946 -1.4731 C 0 0 0 0 0 0 -9.0955 4.7699 -1.2838 C 0 0 0 0 0 0 -9.7164 4.2412 -0.1371 C 0 0 0 0 0 0 -8.9627 3.5471 0.8262 C 0 0 0 0 0 0 -7.5778 3.3732 0.6342 C 0 0 0 0 0 0 -11.4710 4.4829 0.1291 S 0 0 0 0 0 0 -11.9602 5.4931 -0.8199 O 0 0 0 0 0 0 -12.1204 3.1708 0.2433 O 0 0 0 0 0 0 -11.5221 5.1903 1.6931 N 0 0 1 0 0 0 -11.0549 6.5672 1.8731 C 0 0 0 0 0 0 -12.2490 7.5317 1.8787 C 0 0 0 0 0 0 -10.2267 6.6576 3.1612 C 0 0 0 0 0 0 2.3505 0.0963 0.3921 H 0 0 0 0 0 0 2.7914 1.6666 1.0740 H 0 0 0 0 0 0 1.9397 0.4804 2.0652 H 0 0 0 0 0 0 -0.3648 0.9686 2.3971 H 0 0 0 0 0 0 -2.5131 1.9002 1.6420 H 0 0 0 0 0 0 -0.6722 3.0281 -2.1173 H 0 0 0 0 0 0 -3.8236 2.8249 -0.0480 H 0 0 0 0 0 0 -5.0026 5.2840 -1.8011 H 0 0 0 0 0 0 -5.3043 3.7735 -2.6769 H 0 0 0 0 0 0 -7.2665 5.0108 -2.3653 H 0 0 0 0 0 0 -9.6868 5.3066 -2.0117 H 0 0 0 0 0 0 -9.4569 3.1544 1.7031 H 0 0 0 0 0 0 -7.0017 2.8369 1.3740 H 0 0 0 0 0 0 -12.4453 5.0296 2.0918 H 0 0 0 0 0 0 -10.4058 6.8287 1.0348 H 0 0 0 0 0 0 -12.8141 7.4667 0.9475 H 0 0 0 0 0 0 -12.9342 7.3235 2.7010 H 0 0 0 0 0 0 -11.9154 8.5649 1.9814 H 0 0 0 0 0 0 -9.3721 5.9807 3.1276 H 0 0 0 0 0 0 -9.8383 7.6661 3.3074 H 0 0 0 0 0 0 -10.8203 6.4009 4.0394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01119731 > -3.22281 > 9.45764e-05 > 1 > 23_R_20_24_40 > 23_R_20_24_40 > ZINC01119731-1220 $$$$ ZINC01119743 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.0255 -4.3834 -2.0840 C 0 0 0 0 0 0 -7.9695 -3.2720 -2.1603 C 0 0 0 0 0 0 -7.0261 -3.4457 -3.3575 C 0 0 0 0 0 0 -8.6227 -1.9632 -2.2441 N 0 0 2 0 0 0 -8.8010 -1.0199 -0.8203 S 0 0 0 0 0 0 -9.2390 -1.9279 0.2494 O 0 0 0 0 0 0 -9.6003 0.1537 -1.1948 O 0 0 0 0 0 0 -7.1223 -0.4952 -0.4822 C 0 0 0 0 0 0 -6.3815 0.1390 -1.4955 C 0 0 0 0 0 0 -5.0528 0.5340 -1.2436 C 0 0 0 0 0 0 -4.4558 0.2964 0.0126 C 0 0 0 0 0 0 -5.2128 -0.3494 1.0245 C 0 0 0 0 0 0 -6.5427 -0.7455 0.7753 C 0 0 0 0 0 0 -3.1538 0.7163 0.1689 O 0 0 0 0 0 0 -2.5147 0.4780 1.4242 C 0 0 0 0 0 0 -1.0815 1.0142 1.3864 C 0 0 0 0 0 0 -0.3372 0.8071 2.3415 O 0 0 0 0 0 0 -0.7358 1.6839 0.2735 N 0 0 0 0 0 0 0.4951 2.3008 -0.0852 C 0 0 0 0 0 0 0.6388 2.7112 -1.4288 C 0 0 0 0 0 0 1.8221 3.3394 -1.8638 C 0 0 0 0 0 0 2.8725 3.5685 -0.9554 C 0 0 0 0 0 0 2.7379 3.1721 0.3875 C 0 0 0 0 0 0 1.5557 2.5432 0.8237 C 0 0 0 0 0 0 3.7468 3.4006 1.2604 F 0 0 0 0 0 0 -8.5549 -5.3628 -1.9904 H 0 0 0 0 0 0 -9.6742 -4.2535 -1.2163 H 0 0 0 0 0 0 -9.6564 -4.4047 -2.9732 H 0 0 0 0 0 0 -7.3689 -3.3054 -1.2490 H 0 0 0 0 0 0 -6.2713 -2.6587 -3.3808 H 0 0 0 0 0 0 -6.5007 -4.4001 -3.3071 H 0 0 0 0 0 0 -7.5677 -3.4155 -4.3035 H 0 0 0 0 0 0 -9.5200 -1.9982 -2.7247 H 0 0 0 0 0 0 -6.8424 0.3162 -2.4564 H 0 0 0 0 0 0 -4.4870 1.0238 -2.0225 H 0 0 0 0 0 0 -4.8009 -0.5544 2.0010 H 0 0 0 0 0 0 -7.1224 -1.2398 1.5416 H 0 0 0 0 0 0 -2.4795 -0.5905 1.6424 H 0 0 0 0 0 0 -3.0492 0.9804 2.2318 H 0 0 0 0 0 0 -1.4760 1.7065 -0.4135 H 0 0 0 0 0 0 -0.1564 2.5441 -2.1413 H 0 0 0 0 0 0 1.9250 3.6466 -2.8944 H 0 0 0 0 0 0 3.7824 4.0504 -1.2816 H 0 0 0 0 0 0 1.4915 2.2645 1.8640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01119743 > -2.05917 > 0.0001123 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01119743-1221 $$$$ ZINC01120404 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.2595 0.2361 1.6851 C 0 0 0 0 0 0 3.7871 1.2913 0.8811 C 0 0 0 0 0 0 2.6869 1.0878 0.0257 C 0 0 0 0 0 0 2.0539 -0.1684 -0.0290 C 0 0 0 0 0 0 2.5321 -1.2301 0.7736 C 0 0 0 0 0 0 3.6329 -1.0240 1.6330 C 0 0 0 0 0 0 1.8542 -2.5909 0.6843 C 0 0 1 0 0 0 0.4266 -2.4611 0.1727 C 0 0 0 0 0 0 -0.5351 -3.4566 0.4501 C 0 0 0 0 0 0 -1.8475 -3.3247 -0.0433 C 0 0 0 0 0 0 -2.2010 -2.1992 -0.8126 C 0 0 0 0 0 0 -1.2434 -1.2034 -1.0871 C 0 0 0 0 0 0 0.0694 -1.3270 -0.5931 C 0 0 0 0 0 0 0.9883 -0.3452 -0.8793 O 0 0 0 0 0 0 2.6605 -3.5019 -0.2544 C 0 0 0 0 0 0 3.1312 -4.5626 0.1552 O 0 0 0 0 0 0 2.8217 -3.0864 -1.5164 N 0 0 0 0 0 0 3.5945 -3.8337 -2.4249 N 0 0 0 0 0 0 4.4586 -3.3475 -3.3422 C 0 0 0 0 0 0 5.2179 -4.3441 -4.4288 S 0 0 0 0 0 0 4.6006 -2.0030 -3.2461 N 0 0 0 0 0 0 5.4188 -1.1759 -4.1209 C 0 0 0 0 0 0 5.6417 0.1776 -3.4391 C 0 0 1 0 0 0 6.2428 0.0487 -2.5363 H 0 0 0 0 0 0 6.2745 1.2437 -4.3340 C 0 0 0 0 0 0 5.6373 2.5469 -3.8655 C 0 0 0 0 0 0 4.6464 2.1174 -2.7836 C 0 0 0 0 0 0 4.3960 0.7505 -3.0690 O 0 0 0 0 0 0 5.1038 0.3926 2.3416 H 0 0 0 0 0 0 4.2680 2.2579 0.9207 H 0 0 0 0 0 0 2.3251 1.8963 -0.5926 H 0 0 0 0 0 0 4.0038 -1.8326 2.2474 H 0 0 0 0 0 0 1.8306 -3.0362 1.6798 H 0 0 0 0 0 0 -0.2677 -4.3254 1.0353 H 0 0 0 0 0 0 -2.5832 -4.0881 0.1669 H 0 0 0 0 0 0 -3.2076 -2.0986 -1.1921 H 0 0 0 0 0 0 -1.5161 -0.3398 -1.6760 H 0 0 0 0 0 0 2.3924 -2.2672 -1.9234 H 0 0 0 0 0 0 3.4702 -4.8294 -2.2824 H 0 0 0 0 0 0 4.1216 -1.5053 -2.5112 H 0 0 0 0 0 0 6.3800 -1.6489 -4.3270 H 0 0 0 0 0 0 4.9011 -1.0511 -5.0727 H 0 0 0 0 0 0 7.3616 1.2507 -4.2481 H 0 0 0 0 0 0 6.0245 1.0699 -5.3815 H 0 0 0 0 0 0 6.3698 3.2563 -3.4791 H 0 0 0 0 0 0 5.1131 3.0252 -4.6938 H 0 0 0 0 0 0 5.0952 2.2030 -1.7926 H 0 0 0 0 0 0 3.7281 2.7052 -2.7939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01120404 > 23_R_28_22_25_24 > -6.21689 > 9.05211e-05 > 1 > 7_ANR_5_8_15_33 > 23_R_28_22_25_24 > 7_ANR_5_8_15_33 > 23_R_28_22_25_24 > ZINC01120404-1222 $$$$ ZINC01120405 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3858 -2.5035 -0.5630 C 0 0 0 0 0 0 -4.1209 -2.1895 -1.9101 C 0 0 0 0 0 0 -2.7919 -2.0331 -2.3497 C 0 0 0 0 0 0 -1.7232 -2.1914 -1.4466 C 0 0 0 0 0 0 -1.9896 -2.4987 -0.0921 C 0 0 0 0 0 0 -3.3218 -2.6588 0.3464 C 0 0 0 0 0 0 -0.8256 -2.6482 0.8771 C 0 0 1 0 0 0 0.4616 -2.9960 0.1412 C 0 0 0 0 0 0 1.5280 -3.6358 0.8093 C 0 0 0 0 0 0 2.7181 -3.9295 0.1163 C 0 0 0 0 0 0 2.8443 -3.5865 -1.2437 C 0 0 0 0 0 0 1.7798 -2.9512 -1.9122 C 0 0 0 0 0 0 0.5860 -2.6575 -1.2262 C 0 0 0 0 0 0 -0.4348 -2.0277 -1.8978 O 0 0 0 0 0 0 -0.6293 -1.3391 1.6575 C 0 0 0 0 0 0 -0.7682 -1.3126 2.8800 O 0 0 0 0 0 0 -0.3034 -0.2510 0.9496 N 0 0 0 0 0 0 -0.0502 0.9748 1.5934 N 0 0 0 0 0 0 0.9207 1.8628 1.2880 C 0 0 0 0 0 0 1.0292 3.3258 2.0617 S 0 0 0 0 0 0 1.7415 1.4048 0.3115 N 0 0 0 0 0 0 2.8507 2.1431 -0.2741 C 0 0 0 0 0 0 3.7580 1.1520 -1.0096 C 0 0 2 0 0 0 4.2245 0.4693 -0.2960 H 0 0 0 0 0 0 4.8324 1.8010 -1.8827 C 0 0 0 0 0 0 4.9740 0.8493 -3.0652 C 0 0 0 0 0 0 3.9277 -0.2350 -2.8070 C 0 0 0 0 0 0 2.9985 0.3845 -1.9320 O 0 0 0 0 0 0 -5.4060 -2.6235 -0.2268 H 0 0 0 0 0 0 -4.9373 -2.0693 -2.6076 H 0 0 0 0 0 0 -2.5899 -1.7939 -3.3837 H 0 0 0 0 0 0 -3.5312 -2.8942 1.3806 H 0 0 0 0 0 0 -1.0551 -3.4508 1.5793 H 0 0 0 0 0 0 1.4389 -3.8952 1.8551 H 0 0 0 0 0 0 3.5352 -4.4173 0.6289 H 0 0 0 0 0 0 3.7574 -3.8115 -1.7754 H 0 0 0 0 0 0 1.8765 -2.6862 -2.9548 H 0 0 0 0 0 0 -0.2543 -0.2002 -0.0583 H 0 0 0 0 0 0 -0.6697 1.1106 2.3839 H 0 0 0 0 0 0 1.6061 0.4744 -0.0537 H 0 0 0 0 0 0 2.4524 2.8898 -0.9621 H 0 0 0 0 0 0 3.4225 2.6704 0.4910 H 0 0 0 0 0 0 4.5059 2.7795 -2.2376 H 0 0 0 0 0 0 5.7671 1.9394 -1.3383 H 0 0 0 0 0 0 4.7560 1.3749 -3.9957 H 0 0 0 0 0 0 5.9763 0.4276 -3.1461 H 0 0 0 0 0 0 3.4474 -0.5854 -3.7211 H 0 0 0 0 0 0 4.3771 -1.0943 -2.3066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01120405 > 23_S_28_22_25_24 > -6.21688 > 0.000109389 > 1 > 7_ANR_5_8_15_33 > 23_S_28_22_25_24 > 7_ANR_5_8_15_33 > 23_S_28_22_25_24 > ZINC01120405-1223 $$$$ ZINC01120823 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.4552 2.0585 -0.6829 C 0 0 0 0 0 0 -0.0895 1.5385 -0.2039 C 0 0 0 0 0 0 0.3567 2.2546 1.0817 C 0 0 0 0 0 0 -0.1400 0.0204 0.0167 C 0 0 0 0 0 0 -0.9096 -0.4388 0.8578 O 0 0 0 0 0 0 0.6842 -0.7114 -0.7492 N 0 0 0 0 0 0 0.8936 -2.1147 -0.8078 C 0 0 0 0 0 0 0.2223 -3.0584 0.0043 C 0 0 0 0 0 0 0.4992 -4.4304 -0.1255 C 0 0 0 0 0 0 1.4516 -4.8839 -1.0590 C 0 0 0 0 0 0 2.1125 -3.9391 -1.8808 C 0 0 0 0 0 0 1.8439 -2.5528 -1.7562 C 0 0 0 0 0 0 2.4578 -1.5775 -2.5196 O 0 0 0 0 0 0 3.4601 -1.9784 -3.4442 C 0 0 0 0 0 0 1.6631 -6.2884 -1.1386 N 0 0 0 0 0 0 2.6901 -6.9685 -1.6787 C 0 0 0 0 0 0 3.6755 -6.4597 -2.2073 O 0 0 0 0 0 0 2.5643 -8.4610 -1.5625 C 0 0 0 0 0 0 2.3378 -9.0375 -0.2916 C 0 0 0 0 0 0 2.2448 -10.4351 -0.1438 C 0 0 0 0 0 0 2.3790 -11.2864 -1.2635 C 0 0 0 0 0 0 2.6061 -10.7085 -2.5320 C 0 0 0 0 0 0 2.7004 -9.3121 -2.6898 C 0 0 0 0 0 0 2.9391 -8.6970 -4.2893 Cl 0 0 0 0 0 0 2.2826 -12.7518 -1.1126 N 0 3 0 0 0 0 2.0775 -13.2040 0.0090 O 0 0 0 0 0 0 2.4075 -13.4464 -2.1156 O 0 5 0 0 0 0 -1.4167 3.1259 -0.8999 H 0 0 0 0 0 0 -1.7762 1.5481 -1.5918 H 0 0 0 0 0 0 -2.2268 1.9005 0.0723 H 0 0 0 0 0 0 0.6443 1.7557 -0.9814 H 0 0 0 0 0 0 1.3227 1.8836 1.4263 H 0 0 0 0 0 0 0.4537 3.3284 0.9216 H 0 0 0 0 0 0 -0.3607 2.1026 1.8898 H 0 0 0 0 0 0 1.2583 -0.1977 -1.4007 H 0 0 0 0 0 0 -0.5106 -2.7586 0.7369 H 0 0 0 0 0 0 -0.0290 -5.1267 0.5094 H 0 0 0 0 0 0 2.8209 -4.2804 -2.6171 H 0 0 0 0 0 0 3.8679 -1.0968 -3.9385 H 0 0 0 0 0 0 4.2862 -2.4862 -2.9440 H 0 0 0 0 0 0 3.0513 -2.6292 -4.2184 H 0 0 0 0 0 0 0.9600 -6.8629 -0.7039 H 0 0 0 0 0 0 2.2566 -8.4094 0.5847 H 0 0 0 0 0 0 2.0782 -10.8569 0.8380 H 0 0 0 0 0 0 2.7074 -11.3415 -3.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01120823 > 7.25918 > 6.48804e-05 > 1 > ZINC01120823-1224 $$$$ ZINC01121186 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.1175 -5.9089 -0.4722 C 0 0 0 0 0 0 -4.5933 -5.8641 -0.6709 C 0 0 0 0 0 0 -4.1827 -6.5773 -1.9701 C 0 0 0 0 0 0 -4.0961 -4.4121 -0.6748 C 0 0 0 0 0 0 -4.4967 -3.6389 -1.5423 O 0 0 0 0 0 0 -3.2135 -4.0848 0.2840 N 0 0 0 0 0 0 -2.6083 -2.8250 0.5356 C 0 0 0 0 0 0 -3.2224 -1.5938 0.2056 C 0 0 0 0 0 0 -2.5842 -0.3768 0.5102 C 0 0 0 0 0 0 -1.3334 -0.3744 1.1653 C 0 0 0 0 0 0 -0.7147 -1.5992 1.4856 C 0 0 0 0 0 0 -1.3567 -2.8164 1.1869 C 0 0 0 0 0 0 -0.6367 0.8338 1.4307 N 0 0 0 0 0 0 -1.0509 1.8999 2.1716 C 0 0 0 0 0 0 -2.4621 1.9316 3.0772 S 0 0 0 0 0 0 -0.1261 2.8893 2.0193 N 0 0 0 0 0 0 0.0205 4.0834 2.6330 C 0 0 0 0 0 0 -0.6043 4.5119 3.5994 O 0 0 0 0 0 0 1.1134 4.9200 2.0360 C 0 0 0 0 0 0 1.0847 5.2147 0.6519 C 0 0 0 0 0 0 2.0569 6.0567 0.0793 C 0 0 0 0 0 0 3.0615 6.6193 0.8868 C 0 0 0 0 0 0 3.0983 6.3305 2.2642 C 0 0 0 0 0 0 2.1378 5.4752 2.8497 C 0 0 0 0 0 0 2.2565 5.1503 4.2821 N 0 3 0 0 0 0 2.4281 6.0799 5.0619 O 0 0 0 0 0 0 2.2677 3.9639 4.5963 O 0 5 0 0 0 0 -6.4125 -5.3986 0.4456 H 0 0 0 0 0 0 -6.6397 -5.4243 -1.2989 H 0 0 0 0 0 0 -6.4775 -6.9358 -0.4089 H 0 0 0 0 0 0 -4.1308 -6.3917 0.1642 H 0 0 0 0 0 0 -3.1026 -6.5424 -2.1174 H 0 0 0 0 0 0 -4.4805 -7.6257 -1.9555 H 0 0 0 0 0 0 -4.6477 -6.1124 -2.8410 H 0 0 0 0 0 0 -2.9087 -4.8455 0.8684 H 0 0 0 0 0 0 -4.1896 -1.5617 -0.2747 H 0 0 0 0 0 0 -3.0679 0.5528 0.2468 H 0 0 0 0 0 0 0.2467 -1.6150 1.9778 H 0 0 0 0 0 0 -0.8724 -3.7436 1.4554 H 0 0 0 0 0 0 0.3169 0.8343 1.1093 H 0 0 0 0 0 0 0.5788 2.7339 1.3225 H 0 0 0 0 0 0 0.2946 4.8232 0.0255 H 0 0 0 0 0 0 2.0220 6.2875 -0.9767 H 0 0 0 0 0 0 3.8031 7.2746 0.4517 H 0 0 0 0 0 0 3.8752 6.7581 2.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01121186 > 6.41956 > 6.12864e-05 > 1 > ZINC01121186-1225 $$$$ ZINC01121759 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -4.8922 15.0112 -4.8083 C 0 0 0 0 0 0 -5.2556 14.6038 -3.3778 C 0 0 0 0 0 0 -5.2032 13.1922 -3.2683 O 0 0 0 0 0 0 -5.4943 12.6080 -2.0901 C 0 0 0 0 0 0 -5.8015 13.2381 -1.0765 O 0 0 0 0 0 0 -5.4034 11.1193 -2.1381 C 0 0 0 0 0 0 -5.6977 10.3701 -0.9765 C 0 0 0 0 0 0 -5.6264 8.9634 -0.9904 C 0 0 0 0 0 0 -5.2739 8.2798 -2.1713 C 0 0 0 0 0 0 -4.9541 9.0230 -3.3296 C 0 0 0 0 0 0 -5.0273 10.4296 -3.3156 C 0 0 0 0 0 0 -5.1661 6.8647 -2.1177 N 0 0 0 0 0 0 -5.5938 5.9332 -3.0132 C 0 0 0 0 0 0 -6.5251 6.1619 -4.3687 S 0 0 0 0 0 0 -5.2000 4.6900 -2.6612 N 0 0 0 0 0 0 -4.2528 4.3457 -1.6796 N 0 0 0 0 0 0 -4.0800 3.0652 -1.3354 C 0 0 0 0 0 0 -4.8009 2.1707 -1.7727 O 0 0 0 0 0 0 -2.9227 2.7342 -0.3823 C 0 0 0 0 0 0 -2.0479 3.9253 -0.0891 C 0 0 0 0 0 0 -2.0995 4.8147 0.9498 C 0 0 0 0 0 0 -1.0804 5.7840 0.7509 C 0 0 0 0 0 0 -0.4235 5.4578 -0.3997 C 0 0 0 0 0 0 -1.0045 4.3162 -0.9219 N 0 0 0 0 0 0 -0.5764 3.6532 -2.1409 C 0 0 0 0 0 0 -4.9248 16.0947 -4.9229 H 0 0 0 0 0 0 -3.8875 14.6771 -5.0678 H 0 0 0 0 0 0 -5.5876 14.5776 -5.5274 H 0 0 0 0 0 0 -6.2571 14.9578 -3.1283 H 0 0 0 0 0 0 -4.5608 15.0565 -2.6688 H 0 0 0 0 0 0 -5.9831 10.8762 -0.0647 H 0 0 0 0 0 0 -5.8575 8.4159 -0.0882 H 0 0 0 0 0 0 -4.6530 8.5219 -4.2383 H 0 0 0 0 0 0 -4.7897 10.9683 -4.2216 H 0 0 0 0 0 0 -4.8504 6.4973 -1.2357 H 0 0 0 0 0 0 -5.5066 3.8655 -3.1672 H 0 0 0 0 0 0 -3.5926 5.0797 -1.4586 H 0 0 0 0 0 0 -2.3376 1.9183 -0.8064 H 0 0 0 0 0 0 -3.3485 2.3514 0.5454 H 0 0 0 0 0 0 -2.8012 4.7772 1.7718 H 0 0 0 0 0 0 -0.8473 6.6265 1.3870 H 0 0 0 0 0 0 0.4137 5.9364 -0.8897 H 0 0 0 0 0 0 -0.2246 2.6475 -1.9095 H 0 0 0 0 0 0 -1.4062 3.5916 -2.8453 H 0 0 0 0 0 0 0.2376 4.2077 -2.6090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01121759 > -12.6783 > 8.91939e-05 > 1 > ZINC01121759-1226 $$$$ ZINC01122773 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.3915 2.2783 -0.9390 C 0 0 0 0 0 0 2.1062 1.5064 -1.2662 C 0 0 0 0 0 0 0.8335 2.2627 -0.8410 C 0 0 0 0 0 0 -0.4535 1.4769 -1.1110 C 0 0 0 0 0 0 -0.5029 0.6717 -2.0396 O 0 0 0 0 0 0 -1.4833 1.7494 -0.2969 N 0 0 0 0 0 0 -2.7870 1.1957 -0.2848 C 0 0 0 0 0 0 -3.0035 -0.1600 -0.6304 C 0 0 0 0 0 0 -4.2971 -0.7110 -0.6059 C 0 0 0 0 0 0 -5.3915 0.0872 -0.2329 C 0 0 0 0 0 0 -5.1881 1.4328 0.1226 C 0 0 0 0 0 0 -3.8933 1.9960 0.1219 C 0 0 0 0 0 0 -3.8234 3.3806 0.4523 N 0 0 0 0 0 0 -2.9381 4.0590 1.2008 C 0 0 0 0 0 0 -1.8898 3.5874 1.6399 O 0 0 0 0 0 0 -3.2771 5.5263 1.4750 C 0 0 0 0 0 0 -4.5594 5.8341 0.9273 O 0 0 0 0 0 0 -5.0352 7.1184 1.0686 C 0 0 0 0 0 0 -4.3420 8.1578 1.7393 C 0 0 0 0 0 0 -4.9087 9.4442 1.8349 C 0 0 0 0 0 0 -6.1676 9.7071 1.2649 C 0 0 0 0 0 0 -6.8619 8.6820 0.5980 C 0 0 0 0 0 0 -6.2962 7.3958 0.5021 C 0 0 0 0 0 0 -6.9289 11.4448 1.3965 Br 0 0 0 0 0 0 3.4137 3.2424 -1.4478 H 0 0 0 0 0 0 3.4821 2.4607 0.1323 H 0 0 0 0 0 0 4.2715 1.7171 -1.2548 H 0 0 0 0 0 0 2.1340 0.5321 -0.7758 H 0 0 0 0 0 0 2.0724 1.3048 -2.3383 H 0 0 0 0 0 0 0.7687 3.2114 -1.3740 H 0 0 0 0 0 0 0.8891 2.5002 0.2223 H 0 0 0 0 0 0 -1.3478 2.4896 0.3884 H 0 0 0 0 0 0 -2.1776 -0.7941 -0.9191 H 0 0 0 0 0 0 -4.4459 -1.7461 -0.8780 H 0 0 0 0 0 0 -6.3868 -0.3332 -0.2200 H 0 0 0 0 0 0 -6.0432 2.0294 0.4050 H 0 0 0 0 0 0 -4.6405 3.9322 0.2314 H 0 0 0 0 0 0 -3.2697 5.6878 2.5540 H 0 0 0 0 0 0 -2.5042 6.1506 1.0242 H 0 0 0 0 0 0 -3.3747 7.9988 2.1908 H 0 0 0 0 0 0 -4.3785 10.2340 2.3465 H 0 0 0 0 0 0 -7.8283 8.8848 0.1605 H 0 0 0 0 0 0 -6.8366 6.6149 -0.0124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01122773 > -7.89289 > 8.52991e-05 > 1 > ZINC01122773-1227 $$$$ ZINC01123136 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5748 14.6600 -2.6412 C 0 0 0 0 0 0 -1.4465 13.7099 -3.0522 C 0 0 0 0 0 0 -1.4539 12.5810 -2.1962 O 0 0 0 0 0 0 -0.5410 11.6070 -2.3764 C 0 0 0 0 0 0 0.3204 11.6377 -3.2574 O 0 0 0 0 0 0 -0.6802 10.4881 -1.3992 C 0 0 0 0 0 0 0.2099 9.3933 -1.4689 C 0 0 0 0 0 0 0.1033 8.3216 -0.5618 C 0 0 0 0 0 0 -0.9005 8.3179 0.4283 C 0 0 0 0 0 0 -1.7873 9.4166 0.5110 C 0 0 0 0 0 0 -1.6793 10.4886 -0.3967 C 0 0 0 0 0 0 -0.9353 7.2099 1.3149 N 0 0 0 0 0 0 -1.9411 6.7482 2.0755 C 0 0 0 0 0 0 -3.0579 7.2615 2.1314 O 0 0 0 0 0 0 -1.6327 5.4873 2.9030 C 0 0 1 0 0 0 -0.5914 5.5382 3.2233 H 0 0 0 0 0 0 -2.4891 5.4271 4.1804 C 0 0 0 0 0 0 -1.8525 3.9535 1.9390 S 0 0 0 0 0 0 -0.5381 4.0978 0.7820 C 0 0 0 0 0 0 -0.6326 3.4967 -0.4112 N 0 0 0 0 0 0 -1.4320 2.9573 -0.6999 H 0 0 0 0 0 0 0.5304 3.7723 -1.1053 C 0 0 0 0 0 0 1.0159 3.4413 -2.3822 C 0 0 0 0 0 0 2.2847 3.9162 -2.7709 C 0 0 0 0 0 0 3.0484 4.7082 -1.8867 C 0 0 0 0 0 0 2.5510 5.0333 -0.6061 C 0 0 0 0 0 0 1.2844 4.5696 -0.1958 C 0 0 0 0 0 0 0.5941 4.7737 0.9881 N 0 0 0 0 0 0 -2.5939 15.5400 -3.2840 H 0 0 0 0 0 0 -3.5459 14.1700 -2.7155 H 0 0 0 0 0 0 -2.4465 14.9989 -1.6130 H 0 0 0 0 0 0 -0.4833 14.2181 -2.9867 H 0 0 0 0 0 0 -1.5805 13.3911 -4.0870 H 0 0 0 0 0 0 0.9831 9.3711 -2.2244 H 0 0 0 0 0 0 0.7986 7.4985 -0.6412 H 0 0 0 0 0 0 -2.5566 9.4613 1.2677 H 0 0 0 0 0 0 -2.3752 11.3103 -0.3087 H 0 0 0 0 0 0 -0.1247 6.5980 1.2964 H 0 0 0 0 0 0 -2.3895 6.3413 4.7668 H 0 0 0 0 0 0 -3.5462 5.3012 3.9424 H 0 0 0 0 0 0 -2.1891 4.5926 4.8139 H 0 0 0 0 0 0 0.4305 2.8366 -3.0586 H 0 0 0 0 0 0 2.6766 3.6737 -3.7503 H 0 0 0 0 0 0 4.0219 5.0673 -2.1929 H 0 0 0 0 0 0 3.1375 5.6364 0.0698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01123136 > 15_R_18_13_17_16 > -29.8502 > 0.000104663 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC01123136-1228 $$$$ ZINC01123136 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6188 13.3439 -1.1969 C 0 0 0 0 0 0 -4.3788 13.4825 -2.0843 C 0 0 0 0 0 0 -3.3757 12.5908 -1.6275 O 0 0 0 0 0 0 -2.1889 12.5504 -2.2626 C 0 0 0 0 0 0 -1.9154 13.2463 -3.2412 O 0 0 0 0 0 0 -1.2363 11.5716 -1.6594 C 0 0 0 0 0 0 0.0576 11.4384 -2.2103 C 0 0 0 0 0 0 0.9823 10.5275 -1.6644 C 0 0 0 0 0 0 0.6269 9.7217 -0.5634 C 0 0 0 0 0 0 -0.6627 9.8600 0.0021 C 0 0 0 0 0 0 -1.5855 10.7737 -0.5441 C 0 0 0 0 0 0 1.6137 8.8381 -0.0506 N 0 0 0 0 0 0 1.4373 7.7030 0.6437 C 0 0 0 0 0 0 0.3385 7.1996 0.8929 O 0 0 0 0 0 0 2.7034 6.9454 1.0639 C 0 0 1 0 0 0 3.5443 7.6386 1.0096 H 0 0 0 0 0 0 2.6156 6.4519 2.5185 C 0 0 0 0 0 0 3.0924 5.5740 -0.0765 S 0 0 0 0 0 0 1.7589 4.4139 -0.0945 C 0 0 0 0 0 0 0.4675 4.6319 0.2597 N 0 0 0 0 0 0 0.1354 5.5530 0.5714 H 0 0 0 0 0 0 -0.2701 3.4652 0.0944 C 0 0 0 0 0 0 -1.6140 3.1824 0.3173 C 0 0 0 0 0 0 -2.0362 1.8647 0.0364 C 0 0 0 0 0 0 -1.1363 0.8904 -0.4460 C 0 0 0 0 0 0 0.2257 1.1903 -0.6697 C 0 0 0 0 0 0 0.6306 2.4926 -0.3892 C 0 0 0 0 0 0 -6.4076 14.0205 -1.5263 H 0 0 0 0 0 0 -6.0144 12.3287 -1.2301 H 0 0 0 0 0 0 -5.3871 13.5825 -0.1586 H 0 0 0 0 0 0 -4.0062 14.5075 -2.0524 H 0 0 0 0 0 0 -4.6309 13.2571 -3.1217 H 0 0 0 0 0 0 0.3475 12.0437 -3.0587 H 0 0 0 0 0 0 1.9639 10.4557 -2.1102 H 0 0 0 0 0 0 -0.9640 9.2858 0.8656 H 0 0 0 0 0 0 -2.5630 10.8585 -0.0908 H 0 0 0 0 0 0 2.5664 9.0791 -0.2797 H 0 0 0 0 0 0 2.4064 7.2785 3.1998 H 0 0 0 0 0 0 1.8294 5.7099 2.6574 H 0 0 0 0 0 0 3.5571 6.0031 2.8367 H 0 0 0 0 0 0 -2.3138 3.9215 0.6854 H 0 0 0 0 0 0 -3.0738 1.5929 0.1929 H 0 0 0 0 0 0 -1.5032 -0.1092 -0.6492 H 0 0 0 0 0 0 0.8999 0.4301 -1.0416 H 0 0 0 0 0 0 1.8709 3.1203 -0.4953 N 0 3 0 0 0 0 2.7393 2.7124 -0.8161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01123136 > 15_R_18_13_17_16 > -2.78423 > 7.79873e-05 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC01123136-1229 $$$$ ZINC01123138 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -14.2894 2.6553 -0.8178 C 0 0 0 0 0 0 -13.5843 2.3134 0.4976 C 0 0 0 0 0 0 -12.1832 2.3118 0.2878 O 0 0 0 0 0 0 -11.3595 2.0334 1.3165 C 0 0 0 0 0 0 -11.7565 1.7757 2.4545 O 0 0 0 0 0 0 -9.9171 2.0697 0.9362 C 0 0 0 0 0 0 -8.9357 1.7963 1.9147 C 0 0 0 0 0 0 -7.5664 1.8218 1.5864 C 0 0 0 0 0 0 -7.1485 2.1142 0.2716 C 0 0 0 0 0 0 -8.1271 2.3989 -0.7100 C 0 0 0 0 0 0 -9.4966 2.3732 -0.3803 C 0 0 0 0 0 0 -5.7491 2.1344 0.0253 N 0 0 0 0 0 0 -5.0700 2.1067 -1.1347 C 0 0 0 0 0 0 -5.5987 2.0517 -2.2436 O 0 0 0 0 0 0 -3.5360 2.1435 -1.0275 C 0 0 2 0 0 0 -3.2710 3.1656 -1.2979 H 0 0 0 0 0 0 -2.8805 1.1836 -2.0389 C 0 0 0 0 0 0 -2.9185 1.8171 0.6692 S 0 0 0 0 0 0 -1.3183 2.5378 0.5767 C 0 0 0 0 0 0 -0.3707 2.1613 1.4473 N 0 0 0 0 0 0 -0.5112 1.4687 2.1625 H 0 0 0 0 0 0 0.7683 2.8875 1.1530 C 0 0 0 0 0 0 2.0660 2.9409 1.6916 C 0 0 0 0 0 0 3.0021 3.8280 1.1227 C 0 0 0 0 0 0 2.6341 4.6447 0.0319 C 0 0 0 0 0 0 1.3277 4.5822 -0.5000 C 0 0 0 0 0 0 0.3739 3.7025 0.0519 C 0 0 0 0 0 0 -0.9457 3.4713 -0.2954 N 0 0 0 0 0 0 -13.9882 3.6385 -1.1798 H 0 0 0 0 0 0 -14.0516 1.9245 -1.5911 H 0 0 0 0 0 0 -15.3715 2.6638 -0.6869 H 0 0 0 0 0 0 -13.9066 1.3340 0.8544 H 0 0 0 0 0 0 -13.8431 3.0446 1.2650 H 0 0 0 0 0 0 -9.2327 1.5644 2.9281 H 0 0 0 0 0 0 -6.8405 1.6079 2.3573 H 0 0 0 0 0 0 -7.8539 2.6471 -1.7245 H 0 0 0 0 0 0 -10.2170 2.5925 -1.1551 H 0 0 0 0 0 0 -5.1493 2.1112 0.8370 H 0 0 0 0 0 0 -3.1325 0.1459 -1.8197 H 0 0 0 0 0 0 -3.2071 1.3954 -3.0580 H 0 0 0 0 0 0 -1.7949 1.2765 -2.0268 H 0 0 0 0 0 0 2.3468 2.3160 2.5259 H 0 0 0 0 0 0 4.0065 3.8850 1.5216 H 0 0 0 0 0 0 3.3575 5.3233 -0.3998 H 0 0 0 0 0 0 1.0432 5.2054 -1.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01123138 > 15_S_18_13_17_16 > -23.5653 > 8.65187e-05 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC01123138-1230 $$$$ ZINC01123138 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -14.3651 2.7229 -0.7715 C 0 0 0 0 0 0 -13.6523 2.2189 0.4864 C 0 0 0 0 0 0 -12.2520 2.2374 0.2678 O 0 0 0 0 0 0 -11.4236 1.8316 1.2485 C 0 0 0 0 0 0 -11.8118 1.4367 2.3491 O 0 0 0 0 0 0 -9.9827 1.9089 0.8662 C 0 0 0 0 0 0 -8.9983 1.5091 1.7965 C 0 0 0 0 0 0 -7.6305 1.5701 1.4673 C 0 0 0 0 0 0 -7.2162 2.0386 0.2030 C 0 0 0 0 0 0 -8.1994 2.4314 -0.7365 C 0 0 0 0 0 0 -9.5674 2.3693 -0.4054 C 0 0 0 0 0 0 -5.8177 2.0568 -0.0532 N 0 0 0 0 0 0 -5.1306 2.6613 -1.0380 C 0 0 0 0 0 0 -5.6269 3.3485 -1.9244 O 0 0 0 0 0 0 -3.6063 2.4895 -1.0325 C 0 0 2 0 0 0 -3.2190 3.4836 -1.2572 H 0 0 0 0 0 0 -3.1624 1.5335 -2.1517 C 0 0 0 0 0 0 -2.9049 1.9999 0.5803 S 0 0 0 0 0 0 -1.2395 2.5698 0.6194 C 0 0 0 0 0 0 -0.3849 2.3799 1.6579 N 0 0 0 0 0 0 -0.6381 1.8884 2.5058 H 0 0 0 0 0 0 0.8456 2.9594 1.3571 C 0 0 0 0 0 0 2.0317 3.0364 2.0816 C 0 0 0 0 0 0 3.1065 3.7121 1.4635 C 0 0 0 0 0 0 2.9788 4.2780 0.1772 C 0 0 0 0 0 0 1.7705 4.1936 -0.5488 C 0 0 0 0 0 0 0.7177 3.5254 0.0701 C 0 0 0 0 0 0 -14.0627 3.7423 -1.0121 H 0 0 0 0 0 0 -14.1376 2.0919 -1.6309 H 0 0 0 0 0 0 -15.4462 2.7195 -0.6315 H 0 0 0 0 0 0 -13.9774 1.2045 0.7224 H 0 0 0 0 0 0 -13.9027 2.8510 1.3398 H 0 0 0 0 0 0 -9.2938 1.1506 2.7732 H 0 0 0 0 0 0 -6.9067 1.2550 2.2042 H 0 0 0 0 0 0 -7.9367 2.7789 -1.7241 H 0 0 0 0 0 0 -10.2927 2.6786 -1.1446 H 0 0 0 0 0 0 -5.2470 1.5720 0.6214 H 0 0 0 0 0 0 -3.5141 0.5178 -1.9635 H 0 0 0 0 0 0 -3.5716 1.8410 -3.1164 H 0 0 0 0 0 0 -2.0790 1.4959 -2.2551 H 0 0 0 0 0 0 2.1497 2.6095 3.0691 H 0 0 0 0 0 0 4.0526 3.8006 1.9855 H 0 0 0 0 0 0 3.8297 4.7886 -0.2595 H 0 0 0 0 0 0 1.6938 4.6354 -1.5339 H 0 0 0 0 0 0 -0.5846 3.2632 -0.3514 N 0 3 0 0 0 0 -0.9967 3.5370 -1.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01123138 > 15_S_18_13_17_16 > 14.4264 > 7.59928e-05 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC01123138-1231 $$$$ ZINC01123198 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.9834 -6.5030 -7.1466 C 0 0 0 0 0 0 0.1095 -7.5499 -7.2847 C 0 0 0 0 0 0 0.1628 -8.3299 -8.4594 C 0 0 0 0 0 0 1.1629 -9.3051 -8.6226 C 0 0 0 0 0 0 2.1194 -9.5020 -7.6114 C 0 0 0 0 0 0 2.0745 -8.7286 -6.4367 C 0 0 0 0 0 0 1.0651 -7.7509 -6.2565 C 0 0 0 0 0 0 0.9799 -6.9241 -5.1017 N 0 0 0 0 0 0 1.5970 -7.0252 -3.9122 C 0 0 0 0 0 0 2.3163 -7.9588 -3.5659 O 0 0 0 0 0 0 1.2885 -5.9080 -2.9454 C 0 0 0 0 0 0 0.7818 -6.2068 -1.6519 C 0 0 0 0 0 0 0.4855 -5.2743 -0.7259 N 0 0 0 0 0 0 0.7272 -3.9844 -1.0846 C 0 0 0 0 0 0 1.2491 -3.5163 -2.3306 C 0 0 0 0 0 0 1.5312 -4.5410 -3.2845 C 0 0 0 0 0 0 2.0886 -4.1707 -4.6015 C 0 0 0 0 0 0 1.2631 -3.6016 -5.5970 C 0 0 0 0 0 0 1.7866 -3.2729 -6.8626 C 0 0 0 0 0 0 3.1447 -3.5131 -7.1447 C 0 0 0 0 0 0 3.9769 -4.0766 -6.1606 C 0 0 0 0 0 0 3.4505 -4.4012 -4.8965 C 0 0 0 0 0 0 5.2832 -4.3045 -6.4296 F 0 0 0 0 0 0 1.3807 -2.0569 -2.3331 C 0 0 0 0 0 0 0.9615 -1.4938 -1.1395 C 0 0 0 0 0 0 0.4000 -2.6700 0.0217 S 0 0 0 0 0 0 0.9324 -0.0783 -0.7256 C 0 0 0 0 0 0 1.3459 0.8358 -1.4430 O 0 0 0 0 0 0 0.4143 0.1217 0.5019 O 0 0 0 0 0 0 0.3349 1.4397 1.0144 C 0 0 0 0 0 0 1.8831 -1.3544 -3.4493 N 0 0 0 0 0 0 0.4975 -7.6291 -1.1892 C 0 0 0 0 0 0 -0.5500 -5.5037 -7.1075 H 0 0 0 0 0 0 -1.6724 -6.5346 -7.9911 H 0 0 0 0 0 0 -1.5646 -6.6719 -6.2395 H 0 0 0 0 0 0 -0.5638 -8.1851 -9.2457 H 0 0 0 0 0 0 1.1993 -9.8992 -9.5244 H 0 0 0 0 0 0 2.8936 -10.2452 -7.7355 H 0 0 0 0 0 0 2.8367 -8.9018 -5.6924 H 0 0 0 0 0 0 0.3714 -6.1287 -5.1904 H 0 0 0 0 0 0 0.2219 -3.4037 -5.3833 H 0 0 0 0 0 0 1.1490 -2.8338 -7.6164 H 0 0 0 0 0 0 3.5542 -3.2654 -8.1131 H 0 0 0 0 0 0 4.0987 -4.8407 -4.1519 H 0 0 0 0 0 0 1.3263 1.8892 1.0852 H 0 0 0 0 0 0 -0.2874 2.0679 0.3758 H 0 0 0 0 0 0 -0.1050 1.4248 2.0114 H 0 0 0 0 0 0 2.0627 -0.3573 -3.3846 H 0 0 0 0 0 0 2.3079 -1.8308 -4.2355 H 0 0 0 0 0 0 1.4307 -8.1770 -1.0551 H 0 0 0 0 0 0 -0.0336 -7.6439 -0.2365 H 0 0 0 0 0 0 -0.1157 -8.1627 -1.9154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01123198 > 48.9299 > 9.30114e-05 > 1 > ZINC01123198-1232 $$$$ ZINC01123389 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.9764 -6.2359 0.8910 C 0 0 0 0 0 0 -0.9239 -7.2611 1.3320 C 0 0 0 0 0 0 -0.8466 -8.4572 0.3919 C 0 0 0 0 0 0 -1.5642 -9.6245 0.7241 C 0 0 0 0 0 0 -1.5128 -10.7540 -0.1111 C 0 0 0 0 0 0 -0.7527 -10.7189 -1.2931 C 0 0 0 0 0 0 -0.0357 -9.5581 -1.6493 C 0 0 0 0 0 0 -0.0632 -8.4261 -0.7909 C 0 0 0 0 0 0 0.6069 -7.2228 -1.1228 N 0 0 0 0 0 0 1.9333 -7.0322 -1.1921 C 0 0 0 0 0 0 2.7626 -7.9370 -1.1383 O 0 0 0 0 0 0 2.3992 -5.5903 -1.3778 C 0 0 0 0 0 0 1.2502 -4.3503 -0.6862 S 0 0 0 0 0 0 2.1638 -2.8854 -1.0497 C 0 0 0 0 0 0 3.2389 -2.8471 -1.8359 N 0 0 0 0 0 0 3.6476 -1.5354 -1.8334 N 0 0 0 0 0 0 2.7812 -0.8784 -1.0558 C 0 0 0 0 0 0 1.8241 -1.6841 -0.5392 N 0 0 0 0 0 0 0.7376 -1.3610 0.3790 C 0 0 0 0 0 0 -0.6305 -1.2924 -0.3184 C 0 0 0 0 0 0 2.9137 0.5527 -0.7987 C 0 0 0 0 0 0 1.8493 1.4399 -1.0663 C 0 0 0 0 0 0 1.9885 2.8170 -0.8042 C 0 0 0 0 0 0 3.1962 3.3155 -0.2779 C 0 0 0 0 0 0 4.2649 2.4359 -0.0170 C 0 0 0 0 0 0 4.1239 1.0592 -0.2800 C 0 0 0 0 0 0 3.3287 4.6236 -0.0279 N 0 0 0 0 0 0 0.7326 -9.5579 -2.9607 C 0 0 0 0 0 0 -1.7568 -5.8369 -0.0991 H 0 0 0 0 0 0 -2.9689 -6.6863 0.8555 H 0 0 0 0 0 0 -2.0159 -5.3968 1.5857 H 0 0 0 0 0 0 -1.1594 -7.6129 2.3371 H 0 0 0 0 0 0 0.0558 -6.7890 1.4142 H 0 0 0 0 0 0 -2.1573 -9.6603 1.6262 H 0 0 0 0 0 0 -2.0612 -11.6469 0.1519 H 0 0 0 0 0 0 -0.7287 -11.5895 -1.9322 H 0 0 0 0 0 0 0.0657 -6.3742 -1.0593 H 0 0 0 0 0 0 2.5358 -5.4101 -2.4445 H 0 0 0 0 0 0 3.3758 -5.4766 -0.9053 H 0 0 0 0 0 0 0.7179 -2.1149 1.1670 H 0 0 0 0 0 0 0.9563 -0.4152 0.8752 H 0 0 0 0 0 0 -0.9049 -2.2519 -0.7574 H 0 0 0 0 0 0 -1.4122 -1.0249 0.3933 H 0 0 0 0 0 0 -0.6434 -0.5494 -1.1150 H 0 0 0 0 0 0 0.9258 1.0688 -1.4824 H 0 0 0 0 0 0 1.1634 3.4821 -1.0133 H 0 0 0 0 0 0 5.1981 2.8044 0.3834 H 0 0 0 0 0 0 4.9471 0.3869 -0.0846 H 0 0 0 0 0 0 4.2317 5.0133 0.2019 H 0 0 0 0 0 0 2.6387 5.2842 -0.3552 H 0 0 0 0 0 0 1.7871 -9.7653 -2.7786 H 0 0 0 0 0 0 0.3524 -10.3207 -3.6400 H 0 0 0 0 0 0 0.6500 -8.5967 -3.4672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01123389 > -1.94888 > 0.000126531 > 1 > ZINC01123389-1233 $$$$ ZINC01123511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.9365 3.5106 0.9648 C 0 0 0 0 0 0 4.1136 3.7406 -0.1695 O 0 0 0 0 0 0 3.3895 4.9154 -0.2216 C 0 0 0 0 0 0 3.4788 5.9427 0.7485 C 0 0 0 0 0 0 2.7104 7.1152 0.6251 C 0 0 0 0 0 0 1.8438 7.2906 -0.4784 C 0 0 0 0 0 0 1.7489 6.2652 -1.4412 C 0 0 0 0 0 0 2.5096 5.0792 -1.3129 C 0 0 0 0 0 0 2.4687 4.0149 -2.2493 N 0 0 0 0 0 0 1.5031 3.6667 -3.1138 C 0 0 0 0 0 0 0.4783 4.3158 -3.3103 O 0 0 0 0 0 0 1.7182 2.3641 -3.8916 C 0 0 0 0 0 0 2.9449 1.2150 -3.1730 S 0 0 0 0 0 0 2.4547 0.8344 -1.5173 C 0 0 0 0 0 0 3.4466 0.4772 -0.5836 C 0 0 0 0 0 0 3.0928 0.1931 0.7498 C 0 0 0 0 0 0 1.7448 0.2620 1.1498 C 0 0 0 0 0 0 0.7499 0.6068 0.2148 C 0 0 0 0 0 0 1.1018 0.8896 -1.1199 C 0 0 0 0 0 0 1.3133 -0.0774 2.7839 Cl 0 0 0 0 0 0 1.0295 8.4397 -0.6737 N 0 0 0 0 0 0 1.0674 9.6413 -0.0761 C 0 0 0 0 0 0 1.8683 9.9767 0.7952 O 0 0 0 0 0 0 0.0463 10.5913 -0.5600 C 0 0 0 0 0 0 -0.2117 11.8837 -0.1924 C 0 0 0 0 0 0 -1.3095 12.3232 -0.9844 C 0 0 0 0 0 0 -1.6447 11.2658 -1.7815 C 0 0 0 0 0 0 -0.8292 10.2027 -1.5368 O 0 0 0 0 0 0 5.4122 2.5345 0.8719 H 0 0 0 0 0 0 5.7288 4.2565 1.0413 H 0 0 0 0 0 0 4.3523 3.5052 1.8861 H 0 0 0 0 0 0 4.1309 5.8594 1.6037 H 0 0 0 0 0 0 2.8044 7.8649 1.3961 H 0 0 0 0 0 0 1.0922 6.4026 -2.2865 H 0 0 0 0 0 0 3.2130 3.3375 -2.1464 H 0 0 0 0 0 0 2.0377 2.6221 -4.9013 H 0 0 0 0 0 0 0.7626 1.8499 -3.9940 H 0 0 0 0 0 0 4.4822 0.4309 -0.8872 H 0 0 0 0 0 0 3.8541 -0.0749 1.4673 H 0 0 0 0 0 0 -0.2840 0.6557 0.5236 H 0 0 0 0 0 0 0.3251 1.1499 -1.8223 H 0 0 0 0 0 0 0.3249 8.3765 -1.3935 H 0 0 0 0 0 0 0.3338 12.4357 0.5598 H 0 0 0 0 0 0 -1.7921 13.2900 -0.9720 H 0 0 0 0 0 0 -2.3987 11.1073 -2.5398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01123511 > -1.09502 > 8.9372e-05 > 1 > ZINC01123511-1234 $$$$ ZINC01123658 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.3248 -1.7038 -0.3759 C 0 0 0 0 0 0 6.3969 -0.5298 -0.7288 C 0 0 0 0 0 0 4.9212 -0.9090 -0.4484 C 0 0 0 0 0 0 4.0235 0.2866 -0.1880 C 0 0 0 0 0 0 4.5763 1.5474 0.0738 C 0 0 0 0 0 0 3.6970 2.6131 0.3158 C 0 0 0 0 0 0 2.3101 2.3577 0.2934 C 0 0 0 0 0 0 1.3440 3.3483 0.5256 C 0 0 0 0 0 0 0.0442 3.0814 0.4843 N 0 0 0 0 0 0 -0.2769 1.8267 0.2175 C 0 0 0 0 0 0 0.5336 0.8096 -0.0137 N 0 0 0 0 0 0 1.8455 1.0716 0.0228 C 0 0 0 0 0 0 2.6961 0.0549 -0.2130 N 0 0 0 0 0 0 -2.0272 1.5061 0.1657 S 0 0 0 0 0 0 -2.0677 -0.3063 -0.0599 C 0 0 0 0 0 0 -3.4685 -0.9126 -0.1019 C 0 0 0 0 0 0 -3.5849 -2.1353 -0.1237 O 0 0 0 0 0 0 -4.4972 -0.0463 -0.1061 N 0 0 0 0 0 0 -5.8989 -0.2802 -0.1383 C 0 0 0 0 0 0 -6.7390 0.8198 0.1398 C 0 0 0 0 0 0 -8.1398 0.6763 0.1165 C 0 0 0 0 0 0 -8.7155 -0.5703 -0.1914 C 0 0 0 0 0 0 -7.8873 -1.6713 -0.4788 C 0 0 0 0 0 0 -6.4861 -1.5295 -0.4560 C 0 0 0 0 0 0 1.6422 4.6242 0.8005 N 0 0 0 0 0 0 6.0805 1.7442 0.0547 C 0 0 0 0 0 0 6.7974 0.5183 0.1541 O 0 0 0 0 0 0 6.6253 -0.1293 -2.2014 C 0 0 0 0 0 0 7.0984 -2.5861 -0.9754 H 0 0 0 0 0 0 8.3702 -1.4451 -0.5475 H 0 0 0 0 0 0 7.2294 -1.9829 0.6740 H 0 0 0 0 0 0 4.8650 -1.5274 0.4480 H 0 0 0 0 0 0 4.5153 -1.5127 -1.2611 H 0 0 0 0 0 0 4.0832 3.6021 0.5097 H 0 0 0 0 0 0 -1.5558 -0.5647 -0.9872 H 0 0 0 0 0 0 -1.5146 -0.7788 0.7525 H 0 0 0 0 0 0 -4.2056 0.9182 -0.0341 H 0 0 0 0 0 0 -6.3159 1.7848 0.3785 H 0 0 0 0 0 0 -8.7730 1.5237 0.3352 H 0 0 0 0 0 0 -9.7901 -0.6822 -0.2095 H 0 0 0 0 0 0 -8.3248 -2.6291 -0.7199 H 0 0 0 0 0 0 -5.8850 -2.3944 -0.6920 H 0 0 0 0 0 0 0.8812 5.2432 1.0396 H 0 0 0 0 0 0 2.5668 4.9254 1.0577 H 0 0 0 0 0 0 6.3643 2.2745 -0.8547 H 0 0 0 0 0 0 6.3733 2.3797 0.8908 H 0 0 0 0 0 0 5.9584 0.6730 -2.5171 H 0 0 0 0 0 0 7.6498 0.2068 -2.3638 H 0 0 0 0 0 0 6.4459 -0.9721 -2.8697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01123658 > -160.806 > 0.000128935 > 1 > ZINC01123658-1235 $$$$ ZINC01123742 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7463 1.7719 0.1258 C 0 0 0 0 0 0 -0.4621 1.0569 0.2238 C 0 0 0 0 0 0 -1.6986 1.7399 0.1672 C 0 0 0 0 0 0 -1.7086 3.1442 0.0248 C 0 0 0 0 0 0 -0.4973 3.8672 -0.0905 C 0 0 0 0 0 0 0.7280 3.1707 -0.0276 C 0 0 0 0 0 0 -0.4413 5.2803 -0.2212 N 0 0 0 0 0 0 -1.3580 6.1198 -0.7317 C 0 0 0 0 0 0 -2.4733 5.7924 -1.1304 O 0 0 0 0 0 0 -0.9495 7.5661 -0.7296 C 0 0 0 0 0 0 0.3852 7.9526 -1.0016 C 0 0 0 0 0 0 0.7430 9.3161 -1.0103 C 0 0 0 0 0 0 -0.2280 10.3036 -0.7581 C 0 0 0 0 0 0 -1.5603 9.9284 -0.5036 C 0 0 0 0 0 0 -1.9198 8.5659 -0.4954 C 0 0 0 0 0 0 0.2141 11.9703 -0.7689 Cl 0 0 0 0 0 0 -2.9963 0.9992 0.3030 C 0 0 0 0 0 0 -3.9635 1.5006 0.8712 O 0 0 0 0 0 0 -3.0308 -0.2035 -0.2766 N 0 0 0 0 0 0 -4.1729 -1.1018 -0.2912 C 0 0 0 0 0 0 -3.6700 -2.5372 -0.1095 C 0 0 1 0 0 0 -3.2136 -2.6561 0.8757 H 0 0 0 0 0 0 -4.7300 -3.6167 -0.3235 C 0 0 0 0 0 0 -3.9423 -4.7994 -0.8746 C 0 0 0 0 0 0 -2.5317 -4.2487 -1.0956 C 0 0 0 0 0 0 -2.6983 -2.8390 -1.0993 O 0 0 0 0 0 0 1.6893 1.2467 0.1744 H 0 0 0 0 0 0 -0.4316 -0.0149 0.3594 H 0 0 0 0 0 0 -2.6641 3.6502 0.0133 H 0 0 0 0 0 0 1.6663 3.7011 -0.0998 H 0 0 0 0 0 0 0.4223 5.7183 0.0504 H 0 0 0 0 0 0 1.1415 7.2135 -1.2221 H 0 0 0 0 0 0 1.7616 9.6095 -1.2183 H 0 0 0 0 0 0 -2.3075 10.6865 -0.3190 H 0 0 0 0 0 0 -2.9471 8.2839 -0.3079 H 0 0 0 0 0 0 -2.2063 -0.5301 -0.7572 H 0 0 0 0 0 0 -4.8911 -0.8550 0.4933 H 0 0 0 0 0 0 -4.6875 -0.9889 -1.2459 H 0 0 0 0 0 0 -5.2652 -3.8544 0.5964 H 0 0 0 0 0 0 -5.4641 -3.2927 -1.0624 H 0 0 0 0 0 0 -3.9315 -5.6458 -0.1871 H 0 0 0 0 0 0 -4.3781 -5.1383 -1.8152 H 0 0 0 0 0 0 -1.8744 -4.5310 -0.2715 H 0 0 0 0 0 0 -2.0825 -4.6009 -2.0247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01123742 > 21_R_26_20_23_22 > 5.36793 > 9.35916e-05 > 1 > 21_R_26_20_23_22 > 21_R_26_20_23_22 > ZINC01123742-1236 $$$$ ZINC01123744 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1609 -4.1420 0.0177 C 0 0 0 0 0 0 -1.3258 -4.9280 -0.0620 C 0 0 0 0 0 0 -2.5997 -4.3155 -0.0344 C 0 0 0 0 0 0 -2.6909 -2.9101 0.0609 C 0 0 0 0 0 0 -1.5237 -2.1155 0.1577 C 0 0 0 0 0 0 -0.2601 -2.7422 0.1240 C 0 0 0 0 0 0 -1.5494 -0.6979 0.2412 N 0 0 0 0 0 0 -2.5160 0.1041 0.7189 C 0 0 0 0 0 0 -3.6133 -0.2733 1.1230 O 0 0 0 0 0 0 -2.1908 1.5706 0.6704 C 0 0 0 0 0 0 -0.8822 2.0418 0.9356 C 0 0 0 0 0 0 -0.6030 3.4231 0.9003 C 0 0 0 0 0 0 -1.6271 4.3444 0.6105 C 0 0 0 0 0 0 -2.9341 3.8852 0.3624 C 0 0 0 0 0 0 -3.2151 2.5048 0.3981 C 0 0 0 0 0 0 -1.2810 6.0332 0.5676 Cl 0 0 0 0 0 0 -3.8519 -5.1335 -0.1514 C 0 0 0 0 0 0 -4.8425 -4.7075 -0.7407 O 0 0 0 0 0 0 -3.8216 -6.3163 0.4679 N 0 0 0 0 0 0 -4.9105 -7.2776 0.5071 C 0 0 0 0 0 0 -4.3252 -8.6871 0.3760 C 0 0 2 0 0 0 -3.8562 -8.8123 -0.6024 H 0 0 0 0 0 0 -5.3232 -9.8178 0.6210 C 0 0 0 0 0 0 -4.4730 -10.9345 1.2152 C 0 0 0 0 0 0 -3.0977 -10.2968 1.4244 C 0 0 0 0 0 0 -3.3446 -8.8996 1.3801 O 0 0 0 0 0 0 0.8108 -4.6136 -0.0087 H 0 0 0 0 0 0 -1.2332 -6.0002 -0.1615 H 0 0 0 0 0 0 -3.6738 -2.4596 0.0508 H 0 0 0 0 0 0 0.6457 -2.1568 0.1830 H 0 0 0 0 0 0 -0.7105 -0.2203 -0.0407 H 0 0 0 0 0 0 -0.0864 1.3551 1.1844 H 0 0 0 0 0 0 0.3958 3.7812 1.1033 H 0 0 0 0 0 0 -3.7221 4.5927 0.1489 H 0 0 0 0 0 0 -4.2233 2.1583 0.2152 H 0 0 0 0 0 0 -2.9830 -6.5789 0.9632 H 0 0 0 0 0 0 -5.4372 -7.1628 1.4551 H 0 0 0 0 0 0 -5.6364 -7.0986 -0.2886 H 0 0 0 0 0 0 -6.0796 -9.5121 1.3452 H 0 0 0 0 0 0 -5.8378 -10.1162 -0.2929 H 0 0 0 0 0 0 -4.8950 -11.2664 2.1646 H 0 0 0 0 0 0 -4.4092 -11.8013 0.5565 H 0 0 0 0 0 0 -2.6352 -10.5917 2.3669 H 0 0 0 0 0 0 -2.4197 -10.5681 0.6134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01123744 > 21_S_26_20_23_22 > 5.36793 > 0.0001041 > 1 > 21_S_26_20_23_22 > 21_S_26_20_23_22 > ZINC01123744-1237 $$$$ ZINC01124317 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.8143 1.0226 -0.1821 C 0 0 0 0 0 0 2.3694 0.5052 -0.1519 C 0 0 0 0 0 0 2.1642 -0.4646 1.0257 C 0 0 0 0 0 0 1.3717 1.6789 -0.1249 C 0 0 0 0 0 0 -0.0040 1.2055 -0.1521 N 0 0 0 0 0 0 -1.0726 2.0082 -0.1214 C 0 0 0 0 0 0 -0.9917 3.2341 -0.1053 O 0 0 0 0 0 0 -2.4016 1.3122 -0.1823 C 0 0 0 0 0 0 -2.6107 0.0760 0.4706 C 0 0 0 0 0 0 -3.8692 -0.5549 0.4160 C 0 0 0 0 0 0 -4.9386 0.0349 -0.2911 C 0 0 0 0 0 0 -4.7366 1.2853 -0.9227 C 0 0 0 0 0 0 -3.4788 1.9164 -0.8638 C 0 0 0 0 0 0 -6.1819 -0.6534 -0.2875 N 0 0 0 0 0 0 -7.2353 -0.5171 -1.1122 C 0 0 0 0 0 0 -7.2933 0.2570 -2.0652 O 0 0 0 0 0 0 -8.3770 -1.4399 -0.7951 C 0 0 0 0 0 0 -8.1228 -2.8262 -0.6886 C 0 0 0 0 0 0 -9.1666 -3.7264 -0.4196 C 0 0 0 0 0 0 -10.4773 -3.2499 -0.2564 C 0 0 0 0 0 0 -10.7444 -1.8724 -0.3635 C 0 0 0 0 0 0 -9.7009 -0.9499 -0.6355 C 0 0 0 0 0 0 -9.9127 0.4109 -0.7186 O 0 0 0 0 0 0 -11.2473 0.8933 -0.7666 C 0 0 0 0 0 0 -8.8017 -5.5869 -0.2753 Br 0 0 0 0 0 0 4.0523 1.5925 0.7169 H 0 0 0 0 0 0 4.5277 0.2008 -0.2527 H 0 0 0 0 0 0 3.9820 1.6739 -1.0407 H 0 0 0 0 0 0 2.2081 -0.0532 -1.0757 H 0 0 0 0 0 0 1.1755 -0.9227 1.0109 H 0 0 0 0 0 0 2.8927 -1.2756 0.9967 H 0 0 0 0 0 0 2.2782 0.0466 1.9824 H 0 0 0 0 0 0 1.5359 2.3351 -0.9821 H 0 0 0 0 0 0 1.5235 2.2882 0.7684 H 0 0 0 0 0 0 -0.1663 0.2150 -0.2247 H 0 0 0 0 0 0 -1.8132 -0.3902 1.0305 H 0 0 0 0 0 0 -4.0030 -1.4988 0.9241 H 0 0 0 0 0 0 -5.5344 1.7887 -1.4490 H 0 0 0 0 0 0 -3.3397 2.8745 -1.3456 H 0 0 0 0 0 0 -6.2924 -1.3641 0.4158 H 0 0 0 0 0 0 -7.1243 -3.2122 -0.8336 H 0 0 0 0 0 0 -11.2787 -3.9436 -0.0487 H 0 0 0 0 0 0 -11.7638 -1.5475 -0.2246 H 0 0 0 0 0 0 -11.7667 0.7223 0.1770 H 0 0 0 0 0 0 -11.2325 1.9688 -0.9430 H 0 0 0 0 0 0 -11.8104 0.4343 -1.5805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC01124317 > 4.19689 > 0.000121043 > 1 > ZINC01124317-1238 $$$$ ZINC01124634 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 7.2201 4.1384 10.2777 C 0 0 0 0 0 0 7.6713 5.0961 9.1573 C 0 0 0 0 0 0 9.0548 4.6210 8.6626 C 0 0 0 0 0 0 7.8420 6.5150 9.7347 C 0 0 0 0 0 0 6.6104 5.1189 8.0418 C 0 0 0 0 0 0 5.2922 5.5321 8.3421 C 0 0 0 0 0 0 4.2975 5.5648 7.3468 C 0 0 0 0 0 0 4.5885 5.1864 6.0236 C 0 0 0 0 0 0 5.9057 4.7719 5.7124 C 0 0 0 0 0 0 6.9007 4.7393 6.7090 C 0 0 0 0 0 0 3.5552 5.2477 5.1147 O 0 0 0 0 0 0 3.8192 4.8697 3.7707 C 0 0 0 0 0 0 2.5098 5.0236 2.9858 C 0 0 1 0 0 0 2.0668 5.9992 3.1966 H 0 0 0 0 0 0 2.7054 4.8555 1.4745 C 0 0 0 0 0 0 1.3900 4.8330 0.8417 N 0 0 1 0 0 0 1.1275 3.7310 -0.4371 S 0 0 0 0 0 0 2.2866 3.8306 -1.3360 O 0 0 0 0 0 0 -0.2385 3.9655 -0.9231 O 0 0 0 0 0 0 1.1675 2.1448 0.3977 C 0 0 0 0 0 0 0.0935 1.7773 1.2317 C 0 0 0 0 0 0 0.1276 0.5407 1.9082 C 0 0 0 0 0 0 1.2317 -0.3204 1.7464 C 0 0 0 0 0 0 2.3016 0.0492 0.9063 C 0 0 0 0 0 0 2.2714 1.2853 0.2284 C 0 0 0 0 0 0 1.2789 -1.9849 2.6642 Br 0 0 0 0 0 0 1.6260 3.9982 3.4029 O 0 0 0 0 0 0 7.0716 3.1282 9.8941 H 0 0 0 0 0 0 7.9612 4.0802 11.0755 H 0 0 0 0 0 0 6.2828 4.4531 10.7360 H 0 0 0 0 0 0 9.4514 5.2747 7.8849 H 0 0 0 0 0 0 9.7843 4.6151 9.4733 H 0 0 0 0 0 0 9.0145 3.6059 8.2658 H 0 0 0 0 0 0 6.9211 6.8927 10.1786 H 0 0 0 0 0 0 8.6048 6.5398 10.5136 H 0 0 0 0 0 0 8.1426 7.2206 8.9592 H 0 0 0 0 0 0 5.0296 5.8303 9.3459 H 0 0 0 0 0 0 3.2985 5.8854 7.6030 H 0 0 0 0 0 0 6.1850 4.4720 4.7145 H 0 0 0 0 0 0 7.8876 4.4154 6.4183 H 0 0 0 0 0 0 4.1888 3.8443 3.7082 H 0 0 0 0 0 0 4.5777 5.5319 3.3496 H 0 0 0 0 0 0 3.2402 3.9291 1.2601 H 0 0 0 0 0 0 3.2958 5.6695 1.0518 H 0 0 0 0 0 0 0.6786 4.6803 1.5584 H 0 0 0 0 0 0 -0.7455 2.4477 1.3473 H 0 0 0 0 0 0 -0.6900 0.2515 2.5522 H 0 0 0 0 0 0 3.1432 -0.6169 0.7841 H 0 0 0 0 0 0 3.0862 1.5789 -0.4175 H 0 0 0 0 0 0 1.6300 4.0088 4.3523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01124634 > 13_R_27_12_15_14 > -19.0815 > 0.000122238 > 1 > 13_R_27_12_15_14 > 16_S_17_15_45 > 13_R_27_12_15_14 > 16_S_17_15_45 > ZINC01124634-1239 $$$$ ZINC01125121 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.3750 3.1276 1.6790 C 0 0 0 0 0 0 0.9297 2.6511 1.6915 C 0 0 0 0 0 0 0.6557 1.5832 2.2331 O 0 0 0 0 0 0 0.0473 3.4567 1.0768 N 0 0 0 0 0 0 -1.3684 3.3617 0.9850 C 0 0 0 0 0 0 -2.0177 4.3091 0.1616 C 0 0 0 0 0 0 -3.4238 4.3437 0.0800 C 0 0 0 0 0 0 -4.1867 3.4280 0.8272 C 0 0 0 0 0 0 -3.5552 2.4597 1.6290 C 0 0 0 0 0 0 -2.1494 2.4259 1.7096 C 0 0 0 0 0 0 -5.9747 3.4966 0.7634 S 0 0 0 0 0 0 -6.3913 4.1481 -0.4873 O 0 0 0 0 0 0 -6.5116 2.1795 1.1346 O 0 0 0 0 0 0 -6.3762 4.5644 2.0514 N 0 0 1 0 0 0 -5.8843 5.8677 1.7763 O 0 0 0 0 0 0 -5.4246 6.4323 2.9966 C 0 0 0 0 0 0 -4.0464 5.9299 3.3892 C 0 0 0 0 0 0 -3.8983 4.8930 4.3316 C 0 0 0 0 0 0 -2.6144 4.4282 4.6792 C 0 0 0 0 0 0 -1.4570 4.9930 4.0857 C 0 0 0 0 0 0 -1.6159 6.0393 3.1497 C 0 0 0 0 0 0 -2.8998 6.5028 2.8050 C 0 0 0 0 0 0 -0.2361 6.7417 2.3820 Cl 0 0 0 0 0 0 -0.1724 4.5738 4.3626 O 0 0 0 0 0 0 -0.0051 3.3719 5.1007 C 0 0 0 0 0 0 2.4611 4.0887 2.1866 H 0 0 0 0 0 0 3.0154 2.4125 2.1961 H 0 0 0 0 0 0 2.7374 3.2323 0.6566 H 0 0 0 0 0 0 0.4503 4.2813 0.6611 H 0 0 0 0 0 0 -1.4450 5.0360 -0.3959 H 0 0 0 0 0 0 -3.9256 5.0797 -0.5314 H 0 0 0 0 0 0 -4.1523 1.7578 2.1922 H 0 0 0 0 0 0 -1.7007 1.6887 2.3571 H 0 0 0 0 0 0 -7.3908 4.6525 2.0647 H 0 0 0 0 0 0 -5.3609 7.5124 2.8563 H 0 0 0 0 0 0 -6.1396 6.2831 3.8087 H 0 0 0 0 0 0 -4.7702 4.4426 4.7842 H 0 0 0 0 0 0 -2.5425 3.6295 5.4011 H 0 0 0 0 0 0 -3.0010 7.2919 2.0747 H 0 0 0 0 0 0 -0.3384 3.4892 6.1323 H 0 0 0 0 0 0 -0.5394 2.5396 4.6399 H 0 0 0 0 0 0 1.0522 3.1083 5.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01125121 > 9.04081 > 7.95048e-05 > 1 > 14_R_11_15_34 > 14_R_11_15_34 > ZINC01125121-1240 $$$$ ZINC01125122 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6610 4.2350 8.8462 C 0 0 0 0 0 0 -2.2267 4.0357 7.3931 C 0 0 0 0 0 0 -2.4631 2.6812 7.0385 O 0 0 0 0 0 0 -2.1355 2.2706 5.7649 C 0 0 0 0 0 0 -2.3725 0.9190 5.4503 C 0 0 0 0 0 0 -2.0698 0.4070 4.1744 C 0 0 0 0 0 0 -1.5131 1.2480 3.1825 C 0 0 0 0 0 0 -1.2834 2.6048 3.4910 C 0 0 0 0 0 0 -1.5868 3.1141 4.7685 C 0 0 0 0 0 0 -1.1927 0.8184 1.8660 N 0 0 0 0 0 0 -1.0578 -0.4235 1.3679 C 0 0 0 0 0 0 -1.1929 -1.4554 2.0195 O 0 0 0 0 0 0 -0.7038 -0.5296 -0.1158 C 0 0 0 0 0 0 -0.2186 1.0467 -0.9053 S 0 0 0 0 0 0 0.1328 0.4518 -2.5289 C 0 0 0 0 0 0 -0.0882 -0.7962 -2.9407 N 0 0 0 0 0 0 0.3269 -0.8314 -4.2486 N 0 0 0 0 0 0 0.7737 0.3978 -4.5315 C 0 0 0 0 0 0 0.6535 1.2472 -3.4843 N 0 0 0 0 0 0 0.9826 2.6620 -3.3973 C 0 0 0 0 0 0 1.3035 0.7386 -5.8533 C 0 0 0 0 0 0 2.5228 1.4445 -5.9514 C 0 0 0 0 0 0 3.0404 1.8083 -7.2078 C 0 0 0 0 0 0 2.3458 1.4658 -8.3817 C 0 0 0 0 0 0 1.1368 0.7505 -8.2971 C 0 0 0 0 0 0 0.6169 0.3783 -7.0421 C 0 0 0 0 0 0 -0.5504 -0.3302 -7.0142 O 0 0 0 0 0 0 4.5247 2.6795 -7.3047 Cl 0 0 0 0 0 0 -3.7199 4.0077 8.9707 H 0 0 0 0 0 0 -2.0980 3.5825 9.5137 H 0 0 0 0 0 0 -2.4982 5.2642 9.1657 H 0 0 0 0 0 0 -1.1676 4.2772 7.2905 H 0 0 0 0 0 0 -2.7961 4.7040 6.7453 H 0 0 0 0 0 0 -2.7949 0.2653 6.1992 H 0 0 0 0 0 0 -2.2816 -0.6339 3.9830 H 0 0 0 0 0 0 -0.8656 3.2707 2.7506 H 0 0 0 0 0 0 -1.3892 4.1574 4.9588 H 0 0 0 0 0 0 -0.9854 1.5443 1.1960 H 0 0 0 0 0 0 -1.5648 -0.9467 -0.6393 H 0 0 0 0 0 0 0.1109 -1.2473 -0.2202 H 0 0 0 0 0 0 1.9885 2.7810 -2.9945 H 0 0 0 0 0 0 0.9280 3.1280 -4.3812 H 0 0 0 0 0 0 0.2756 3.1753 -2.7453 H 0 0 0 0 0 0 3.0713 1.7088 -5.0599 H 0 0 0 0 0 0 2.7428 1.7458 -9.3465 H 0 0 0 0 0 0 0.6080 0.4792 -9.1996 H 0 0 0 0 0 0 -0.6913 -0.7771 -6.1857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC01125122 > -7.15492 > 0.000132893 > 1 > ZINC01125122-1241 $$$$ ZINC01125160 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 13.1502 -3.4270 -4.6163 C 0 0 0 0 0 0 11.7194 -3.3782 -4.1218 C 0 0 0 0 0 0 11.2027 -4.4338 -3.3443 C 0 0 0 0 0 0 9.8722 -4.3922 -2.8848 C 0 0 0 0 0 0 9.0447 -3.2866 -3.1946 C 0 0 0 0 0 0 9.5641 -2.2397 -3.9848 C 0 0 0 0 0 0 10.8945 -2.2822 -4.4437 C 0 0 0 0 0 0 7.6888 -3.1793 -2.7870 N 0 0 0 0 0 0 7.0538 -3.7902 -1.7720 C 0 0 0 0 0 0 7.5812 -4.5673 -0.9810 O 0 0 0 0 0 0 5.5698 -3.4637 -1.6077 C 0 0 0 0 0 0 5.3532 -2.0620 -0.9951 C 0 0 1 0 0 0 6.2019 -1.7641 -0.3771 H 0 0 0 0 0 0 5.1384 -1.0043 -2.0694 C 0 0 0 0 0 0 5.9842 -0.8632 -2.9572 O 0 0 0 0 0 0 4.0229 -0.2537 -1.9376 N 0 0 0 0 0 0 3.0924 -0.6864 -0.9595 C 0 0 0 0 0 0 1.8684 -0.2961 -0.7581 N 0 0 0 0 0 0 1.1397 0.4909 -1.6480 C 0 0 0 0 0 0 0.7421 1.7892 -1.2669 C 0 0 0 0 0 0 -0.0195 2.5845 -2.1450 C 0 0 0 0 0 0 -0.4055 2.0803 -3.4020 C 0 0 0 0 0 0 -0.0384 0.7726 -3.7762 C 0 0 0 0 0 0 0.7217 -0.0229 -2.8976 C 0 0 0 0 0 0 -0.4137 0.2684 -4.9864 O 0 0 0 0 0 0 3.8873 -1.9761 0.0260 S 0 0 0 0 0 0 3.9479 1.0553 -2.6239 C 0 0 0 0 0 0 4.2179 2.2080 -1.6716 C 0 0 0 0 0 0 5.2316 3.0766 -1.8029 C 0 0 0 0 0 0 13.1972 -3.9300 -5.5823 H 0 0 0 0 0 0 13.5579 -2.4222 -4.7309 H 0 0 0 0 0 0 13.7855 -3.9688 -3.9150 H 0 0 0 0 0 0 11.8218 -5.2839 -3.0970 H 0 0 0 0 0 0 9.5049 -5.2231 -2.3012 H 0 0 0 0 0 0 8.9463 -1.3906 -4.2405 H 0 0 0 0 0 0 11.2770 -1.4696 -5.0442 H 0 0 0 0 0 0 7.1522 -2.4598 -3.2593 H 0 0 0 0 0 0 5.1389 -4.2231 -0.9541 H 0 0 0 0 0 0 5.0616 -3.5742 -2.5670 H 0 0 0 0 0 0 1.0235 2.1797 -0.2994 H 0 0 0 0 0 0 -0.3121 3.5815 -1.8504 H 0 0 0 0 0 0 -0.9894 2.7019 -4.0646 H 0 0 0 0 0 0 0.9872 -1.0283 -3.1904 H 0 0 0 0 0 0 -0.9506 0.8567 -5.4941 H 0 0 0 0 0 0 4.6716 1.1172 -3.4384 H 0 0 0 0 0 0 3.0046 1.2139 -3.1357 H 0 0 0 0 0 0 3.5322 2.3233 -0.8440 H 0 0 0 0 0 0 5.9381 2.9988 -2.6171 H 0 0 0 0 0 0 5.3706 3.8811 -1.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01125160 > 12_S_26_14_11_13 > 8.21597 > 0.000145788 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC01125160-1242 $$$$ ZINC01125163 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9390 3.3266 -0.0838 C 0 0 0 0 0 0 -2.5496 3.6820 0.4034 C 0 0 0 0 0 0 -1.5748 2.6769 0.5622 C 0 0 0 0 0 0 -0.2826 3.0099 1.0115 C 0 0 0 0 0 0 0.0535 4.3497 1.2980 C 0 0 0 0 0 0 -0.9310 5.3550 1.1462 C 0 0 0 0 0 0 -2.2232 5.0211 0.6968 C 0 0 0 0 0 0 1.3703 4.6028 1.7648 N 0 0 0 0 0 0 2.0709 5.7493 1.7552 C 0 0 0 0 0 0 1.6701 6.8136 1.2920 O 0 0 0 0 0 0 3.4746 5.6870 2.3545 C 0 0 0 0 0 0 4.4975 5.1021 1.3552 C 0 0 2 0 0 0 4.2060 5.2997 0.3222 H 0 0 0 0 0 0 4.6754 3.5984 1.5305 C 0 0 0 0 0 0 3.6817 2.8796 1.6731 O 0 0 0 0 0 0 5.9552 3.1655 1.5842 N 0 0 0 0 0 0 6.9529 4.1629 1.4522 C 0 0 0 0 0 0 8.2304 4.0217 1.2557 N 0 0 0 0 0 0 8.8338 2.8170 0.8976 C 0 0 0 0 0 0 8.5949 2.2347 -0.3685 C 0 0 0 0 0 0 9.2294 1.0290 -0.7243 C 0 0 0 0 0 0 10.1193 0.4087 0.1732 C 0 0 0 0 0 0 10.3864 1.0000 1.4218 C 0 0 0 0 0 0 9.7515 2.2069 1.7793 C 0 0 0 0 0 0 11.2626 0.3975 2.2756 O 0 0 0 0 0 0 6.1396 5.7687 1.5986 S 0 0 0 0 0 0 6.2356 1.7991 2.0807 C 0 0 0 0 0 0 6.6683 1.8016 3.5373 C 0 0 0 0 0 0 5.9994 1.1898 4.5260 C 0 0 0 0 0 0 -4.6830 4.0058 0.3335 H 0 0 0 0 0 0 -3.9841 3.3933 -1.1710 H 0 0 0 0 0 0 -4.2083 2.3119 0.2104 H 0 0 0 0 0 0 -1.8126 1.6468 0.3399 H 0 0 0 0 0 0 0.4521 2.2257 1.1270 H 0 0 0 0 0 0 -0.7181 6.3888 1.3740 H 0 0 0 0 0 0 -2.9615 5.8012 0.5809 H 0 0 0 0 0 0 1.8976 3.7825 2.0425 H 0 0 0 0 0 0 3.7593 6.7056 2.6210 H 0 0 0 0 0 0 3.4543 5.1292 3.2922 H 0 0 0 0 0 0 7.9227 2.7073 -1.0702 H 0 0 0 0 0 0 9.0386 0.5810 -1.6883 H 0 0 0 0 0 0 10.6074 -0.5156 -0.1006 H 0 0 0 0 0 0 9.9584 2.6705 2.7324 H 0 0 0 0 0 0 11.4233 0.8901 3.0651 H 0 0 0 0 0 0 5.3576 1.1575 1.9884 H 0 0 0 0 0 0 6.9733 1.2737 1.4829 H 0 0 0 0 0 0 7.5821 2.3301 3.7701 H 0 0 0 0 0 0 5.0837 0.6483 4.3349 H 0 0 0 0 0 0 6.3586 1.2209 5.5445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01125163 > 12_R_26_14_11_13 > 7.47843 > 6.36043e-05 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC01125163-1243 $$$$ ZINC01125206 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.6131 -4.3594 -3.2730 C 0 0 0 0 0 0 -6.6498 -3.6555 -2.3871 C 0 0 0 0 0 0 -6.2538 -2.2132 -2.0336 C 0 0 1 0 0 0 -6.0730 -1.6857 -2.9706 H 0 0 0 0 0 0 -7.3651 -1.5147 -1.2332 C 0 0 0 0 0 0 -5.0703 -2.2896 -1.2437 O 0 0 0 0 0 0 -4.2471 -1.1899 -1.1179 C 0 0 0 0 0 0 -4.4567 0.0589 -1.7534 C 0 0 0 0 0 0 -3.5498 1.1197 -1.5600 C 0 0 0 0 0 0 -2.4118 0.9557 -0.7417 C 0 0 0 0 0 0 -2.2112 -0.2848 -0.0925 C 0 0 0 0 0 0 -3.1195 -1.3434 -0.2879 C 0 0 0 0 0 0 -1.4625 2.1048 -0.5425 C 0 0 0 0 0 0 -1.8999 3.2540 -0.5295 O 0 0 0 0 0 0 -0.1706 1.7207 -0.4640 N 0 0 0 0 0 0 0.9824 2.4201 -0.2689 C 0 0 0 0 0 0 1.1693 4.0714 -0.0365 S 0 0 0 0 0 0 2.0029 1.5197 -0.3259 N 0 0 0 0 0 0 3.4105 1.7105 -0.1920 C 0 0 0 0 0 0 3.9453 2.3949 0.9257 C 0 0 0 0 0 0 5.3352 2.5358 1.0854 C 0 0 0 0 0 0 6.2107 1.9686 0.1441 C 0 0 0 0 0 0 5.6934 1.2572 -0.9544 C 0 0 0 0 0 0 4.2967 1.1184 -1.1393 C 0 0 0 0 0 0 3.7893 0.3150 -2.3099 C 0 0 0 0 0 0 2.7908 -0.3972 -2.2302 O 0 0 0 0 0 0 4.4442 0.4651 -3.4548 N 0 0 0 0 0 0 -5.4672 -3.8245 -4.2117 H 0 0 0 0 0 0 -4.6465 -4.4236 -2.7720 H 0 0 0 0 0 0 -5.9300 -5.3745 -3.5127 H 0 0 0 0 0 0 -6.7969 -4.2311 -1.4724 H 0 0 0 0 0 0 -7.6093 -3.6523 -2.9054 H 0 0 0 0 0 0 -7.5725 -2.0492 -0.3059 H 0 0 0 0 0 0 -7.0943 -0.4938 -0.9665 H 0 0 0 0 0 0 -8.2913 -1.4684 -1.8060 H 0 0 0 0 0 0 -5.3090 0.2374 -2.3899 H 0 0 0 0 0 0 -3.7293 2.0697 -2.0450 H 0 0 0 0 0 0 -1.3735 -0.4366 0.5725 H 0 0 0 0 0 0 -2.9582 -2.2883 0.2110 H 0 0 0 0 0 0 -0.0731 0.7276 -0.5740 H 0 0 0 0 0 0 1.7839 0.6139 -0.7207 H 0 0 0 0 0 0 3.2899 2.8216 1.6716 H 0 0 0 0 0 0 5.7267 3.0730 1.9372 H 0 0 0 0 0 0 7.2791 2.0674 0.2740 H 0 0 0 0 0 0 6.3848 0.7995 -1.6467 H 0 0 0 0 0 0 5.2120 1.1142 -3.5076 H 0 0 0 0 0 0 4.1134 -0.0339 -4.2645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01125206 > 3_R_6_2_5_4 > 3.20855 > 9.96617e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01125206-1244 $$$$ ZINC01125208 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -7.6599 -0.8670 1.0512 C 0 0 0 0 0 0 -7.4639 -1.5897 -0.2883 C 0 0 0 0 0 0 -6.4155 -0.9126 -1.1852 C 0 0 2 0 0 0 -6.7152 0.1286 -1.3082 H 0 0 0 0 0 0 -6.3251 -1.6078 -2.5532 C 0 0 0 0 0 0 -5.1638 -1.0170 -0.5121 O 0 0 0 0 0 0 -4.1326 -0.1566 -0.8268 C 0 0 0 0 0 0 -4.1985 0.8685 -1.8025 C 0 0 0 0 0 0 -3.0841 1.6956 -2.0458 C 0 0 0 0 0 0 -1.8808 1.5134 -1.3313 C 0 0 0 0 0 0 -1.8204 0.5033 -0.3431 C 0 0 0 0 0 0 -2.9357 -0.3227 -0.1029 C 0 0 0 0 0 0 -0.7075 2.4144 -1.6012 C 0 0 0 0 0 0 -0.9060 3.5865 -1.9156 O 0 0 0 0 0 0 0.4809 1.7780 -1.5266 N 0 0 0 0 0 0 1.7635 2.2127 -1.6761 C 0 0 0 0 0 0 2.3019 3.7677 -2.0048 S 0 0 0 0 0 0 2.5672 1.1218 -1.5376 N 0 0 0 0 0 0 3.9879 1.0076 -1.6052 C 0 0 0 0 0 0 4.8194 1.8428 -0.8212 C 0 0 0 0 0 0 6.2174 1.6941 -0.8467 C 0 0 0 0 0 0 6.8016 0.6882 -1.6348 C 0 0 0 0 0 0 5.9849 -0.1706 -2.3937 C 0 0 0 0 0 0 4.5767 -0.0256 -2.3919 C 0 0 0 0 0 0 3.7400 -0.9929 -3.1904 C 0 0 0 0 0 0 2.6489 -1.3958 -2.7933 O 0 0 0 0 0 0 4.2169 -1.3413 -4.3793 N 0 0 0 0 0 0 -6.7338 -0.8477 1.6269 H 0 0 0 0 0 0 -7.9797 0.1643 0.9005 H 0 0 0 0 0 0 -8.4162 -1.3662 1.6569 H 0 0 0 0 0 0 -8.4206 -1.6251 -0.8106 H 0 0 0 0 0 0 -7.1763 -2.6255 -0.1036 H 0 0 0 0 0 0 -7.2793 -1.5652 -3.0783 H 0 0 0 0 0 0 -5.5771 -1.1453 -3.1960 H 0 0 0 0 0 0 -6.0531 -2.6574 -2.4398 H 0 0 0 0 0 0 -5.0909 1.0459 -2.3818 H 0 0 0 0 0 0 -3.1532 2.4782 -2.7893 H 0 0 0 0 0 0 -0.9306 0.3588 0.2523 H 0 0 0 0 0 0 -2.8810 -1.0921 0.6538 H 0 0 0 0 0 0 0.3650 0.8022 -1.3210 H 0 0 0 0 0 0 2.1158 0.2180 -1.5986 H 0 0 0 0 0 0 4.3890 2.6098 -0.1931 H 0 0 0 0 0 0 6.8385 2.3488 -0.2527 H 0 0 0 0 0 0 7.8756 0.5670 -1.6446 H 0 0 0 0 0 0 6.4528 -0.9590 -2.9647 H 0 0 0 0 0 0 5.0769 -0.9349 -4.7091 H 0 0 0 0 0 0 3.6688 -1.9626 -4.9516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01125208 > 3_S_6_2_5_4 > 3.23746 > 4.51259e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01125208-1245 $$$$ ZINC01125325 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1368 -3.8558 -5.9061 C 0 0 0 0 0 0 1.1049 -3.5503 -4.4226 C 0 0 0 0 0 0 2.3073 -3.5089 -3.6845 C 0 0 0 0 0 0 2.2789 -3.2303 -2.3036 C 0 0 0 0 0 0 1.0447 -2.9988 -1.6643 C 0 0 0 0 0 0 -0.1589 -3.0363 -2.3955 C 0 0 0 0 0 0 -0.1278 -3.3156 -3.7763 C 0 0 0 0 0 0 1.0077 -2.5996 0.0799 S 0 0 0 0 0 0 2.2407 -3.1062 0.7037 O 0 0 0 0 0 0 -0.3075 -2.9853 0.6190 O 0 0 0 0 0 0 1.0814 -0.8281 0.0865 C 0 0 0 0 0 0 2.2191 -0.0656 -0.0466 C 0 0 0 0 0 0 1.8839 1.6412 -0.0454 S 0 0 0 0 0 0 0.1745 1.2480 0.0871 C 0 0 0 0 0 0 -0.0888 -0.0528 0.1207 N 0 0 0 0 0 0 -0.8079 2.2158 0.1368 N 0 0 0 0 0 0 -0.7627 3.6635 0.1365 C 0 0 0 0 0 0 -2.1458 4.2769 0.1122 C 0 0 0 0 0 0 -3.0172 4.0083 -0.9758 C 0 0 0 0 0 0 -4.3157 4.5663 -1.0159 C 0 0 0 0 0 0 -4.7072 5.3880 0.0527 C 0 0 0 0 0 0 -3.8629 5.6498 1.1119 C 0 0 0 0 0 0 -2.5691 5.1086 1.1761 C 0 0 0 0 0 0 -4.4866 6.4647 1.9997 O 0 0 0 0 0 0 -5.7622 6.7099 1.4649 C 0 0 0 0 0 0 -5.8873 6.0303 0.2419 O 0 0 0 0 0 0 3.8604 -0.5502 -0.2343 Cl 0 0 0 0 0 0 1.0605 -4.9309 -6.0705 H 0 0 0 0 0 0 0.3086 -3.3700 -6.4231 H 0 0 0 0 0 0 2.0654 -3.5048 -6.3573 H 0 0 0 0 0 0 3.2546 -3.6921 -4.1721 H 0 0 0 0 0 0 3.1957 -3.1963 -1.7314 H 0 0 0 0 0 0 -1.0978 -2.8535 -1.8914 H 0 0 0 0 0 0 -1.0528 -3.3503 -4.3346 H 0 0 0 0 0 0 -1.7408 1.8463 0.2574 H 0 0 0 0 0 0 -0.2169 4.0055 1.0173 H 0 0 0 0 0 0 -0.2068 4.0095 -0.7361 H 0 0 0 0 0 0 -2.6863 3.3714 -1.7837 H 0 0 0 0 0 0 -4.9874 4.3697 -1.8382 H 0 0 0 0 0 0 -1.9266 5.3239 2.0169 H 0 0 0 0 0 0 -5.8917 7.7807 1.3034 H 0 0 0 0 0 0 -6.5243 6.3551 2.1598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01125325 > 21.461 > 8.24239e-05 > 1 > ZINC01125325-1246 $$$$ ZINC01125379 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3140 2.5312 0.7165 C 0 0 0 0 0 0 -0.7426 1.9419 -0.5796 C 0 0 1 0 0 0 -0.0709 2.6834 -1.0176 H 0 0 0 0 0 0 0.0372 0.6319 -0.3409 C 0 0 0 0 0 0 1.0578 0.3404 -1.4011 C 0 0 0 0 0 0 2.2700 0.9033 -1.4493 N 0 0 0 0 0 0 2.8937 0.3722 -2.5727 N 0 0 0 0 0 0 2.0167 -0.4746 -3.1244 C 0 0 0 0 0 0 0.8775 -0.5176 -2.4182 N 0 0 0 0 0 0 -0.2618 -1.3012 -2.6894 C 0 0 0 0 0 0 -0.3303 -2.6290 -2.2178 C 0 0 0 0 0 0 -1.4703 -3.4117 -2.4858 C 0 0 0 0 0 0 -2.5411 -2.8688 -3.2231 C 0 0 0 0 0 0 -2.4724 -1.5428 -3.6940 C 0 0 0 0 0 0 -1.3329 -0.7589 -3.4289 C 0 0 0 0 0 0 2.2885 -1.4289 -4.5834 S 0 0 0 0 0 0 4.0054 -0.9174 -4.9422 C 0 0 0 0 0 0 4.6139 -1.5590 -6.1894 C 0 0 0 0 0 0 5.8216 -1.4521 -6.3852 O 0 0 0 0 0 0 3.7648 -2.2149 -7.0003 N 0 0 0 0 0 0 4.0100 -2.9091 -8.2156 C 0 0 0 0 0 0 2.9915 -3.7687 -8.6814 C 0 0 0 0 0 0 3.1526 -4.4823 -9.8850 C 0 0 0 0 0 0 4.3320 -4.3375 -10.6381 C 0 0 0 0 0 0 5.3488 -3.4758 -10.1882 C 0 0 0 0 0 0 5.1904 -2.7609 -8.9848 C 0 0 0 0 0 0 4.5275 -5.2112 -12.1119 Cl 0 0 0 0 0 0 -1.8259 1.7318 -1.4665 O 0 0 0 0 0 0 -0.5162 2.7694 1.4212 H 0 0 0 0 0 0 -1.8564 3.4571 0.5199 H 0 0 0 0 0 0 -1.9973 1.8404 1.2112 H 0 0 0 0 0 0 0.5888 0.7131 0.5966 H 0 0 0 0 0 0 -0.6351 -0.2163 -0.2127 H 0 0 0 0 0 0 0.4904 -3.0506 -1.6548 H 0 0 0 0 0 0 -1.5225 -4.4300 -2.1277 H 0 0 0 0 0 0 -3.4152 -3.4704 -3.4295 H 0 0 0 0 0 0 -3.2930 -1.1250 -4.2595 H 0 0 0 0 0 0 -1.2857 0.2608 -3.7862 H 0 0 0 0 0 0 4.0413 0.1656 -5.0660 H 0 0 0 0 0 0 4.6373 -1.1616 -4.0874 H 0 0 0 0 0 0 2.8201 -2.2493 -6.6440 H 0 0 0 0 0 0 2.0786 -3.8938 -8.1176 H 0 0 0 0 0 0 2.3717 -5.1421 -10.2332 H 0 0 0 0 0 0 6.2524 -3.3602 -10.7682 H 0 0 0 0 0 0 5.9876 -2.1008 -8.6784 H 0 0 0 0 0 0 -2.4688 1.1724 -1.0561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01125379 > 2_S_28_4_1_3 > 11.0565 > 0.000100152 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC01125379-1247 $$$$ ZINC01125381 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1331 1.0824 -0.6051 C 0 0 0 0 0 0 -1.3455 1.1922 0.9095 C 0 0 2 0 0 0 -2.4056 1.0374 1.1177 H 0 0 0 0 0 0 -0.9031 2.5584 1.4669 C 0 0 0 0 0 0 -1.5195 2.8688 2.7982 C 0 0 0 0 0 0 -1.0796 2.3761 3.9603 N 0 0 0 0 0 0 -1.9331 2.8795 4.9357 N 0 0 0 0 0 0 -2.8331 3.6352 4.2960 C 0 0 0 0 0 0 -2.6044 3.6399 2.9742 N 0 0 0 0 0 0 -3.3528 4.3022 1.9811 C 0 0 0 0 0 0 -3.1027 5.6614 1.6991 C 0 0 0 0 0 0 -3.8416 6.3170 0.6951 C 0 0 0 0 0 0 -4.8277 5.6158 -0.0266 C 0 0 0 0 0 0 -5.0774 4.2584 0.2557 C 0 0 0 0 0 0 -4.3407 3.6000 1.2593 C 0 0 0 0 0 0 -4.1656 4.5098 5.0517 S 0 0 0 0 0 0 -3.7870 4.1470 6.8023 C 0 0 0 0 0 0 -4.7478 4.7798 7.8097 C 0 0 0 0 0 0 -4.4778 4.7204 9.0060 O 0 0 0 0 0 0 -5.8419 5.3759 7.3032 N 0 0 0 0 0 0 -6.9080 6.0466 7.9612 C 0 0 0 0 0 0 -7.7572 6.8421 7.1617 C 0 0 0 0 0 0 -8.8446 7.5286 7.7362 C 0 0 0 0 0 0 -9.0971 7.4204 9.1159 C 0 0 0 0 0 0 -8.2631 6.6225 9.9200 C 0 0 0 0 0 0 -7.1748 5.9349 9.3481 C 0 0 0 0 0 0 -10.4294 8.2606 9.8177 Cl 0 0 0 0 0 0 -0.6006 0.1549 1.5154 O 0 0 0 0 0 0 -1.4481 0.1056 -0.9742 H 0 0 0 0 0 0 -0.0829 1.2117 -0.8693 H 0 0 0 0 0 0 -1.7088 1.8370 -1.1416 H 0 0 0 0 0 0 0.1832 2.6051 1.5559 H 0 0 0 0 0 0 -1.1736 3.3487 0.7665 H 0 0 0 0 0 0 -2.3473 6.2037 2.2501 H 0 0 0 0 0 0 -3.6524 7.3588 0.4786 H 0 0 0 0 0 0 -5.3947 6.1206 -0.7963 H 0 0 0 0 0 0 -5.8362 3.7229 -0.2971 H 0 0 0 0 0 0 -4.5392 2.5595 1.4739 H 0 0 0 0 0 0 -3.7952 3.0675 6.9573 H 0 0 0 0 0 0 -2.7780 4.4934 7.0292 H 0 0 0 0 0 0 -5.8653 5.3752 6.2934 H 0 0 0 0 0 0 -7.5803 6.9385 6.1004 H 0 0 0 0 0 0 -9.4875 8.1394 7.1199 H 0 0 0 0 0 0 -8.4591 6.5351 10.9784 H 0 0 0 0 0 0 -6.5648 5.3237 9.9958 H 0 0 0 0 0 0 -0.6678 0.2349 2.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01125381 > 2_R_28_4_1_3 > 10.6821 > 0.000120596 > 1 > 2_R_28_4_1_3 > 2_R_28_4_1_3 > ZINC01125381-1248 $$$$ ZINC01125543 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.3173 3.8526 2.3996 C 0 0 0 0 0 0 0.8923 4.8005 2.5134 C 0 0 0 0 0 0 1.2320 4.9909 4.0019 C 0 0 0 0 0 0 0.5679 6.1712 1.8901 C 0 0 0 0 0 0 2.0929 4.2306 1.8694 N 0 0 1 0 0 0 2.1163 3.4917 0.3062 S 0 0 0 0 0 0 3.5326 3.3873 -0.0685 O 0 0 0 0 0 0 1.1611 4.2043 -0.5540 O 0 0 0 0 0 0 1.4954 1.8403 0.6189 C 0 0 0 0 0 0 0.4150 1.3361 -0.1280 C 0 0 0 0 0 0 -0.0824 0.0460 0.1445 C 0 0 0 0 0 0 0.5049 -0.7486 1.1623 C 0 0 0 0 0 0 1.5812 -0.2218 1.9115 C 0 0 0 0 0 0 2.0775 1.0688 1.6409 C 0 0 0 0 0 0 0.0541 -2.0525 1.5098 N 0 0 0 0 0 0 -0.7298 -2.9004 0.8206 C 0 0 0 0 0 0 -1.1960 -2.6655 -0.2922 O 0 0 0 0 0 0 -0.9391 -4.1334 1.5615 C 0 0 0 0 0 0 -1.6844 -5.1259 1.0345 C 0 0 0 0 0 0 -1.9855 -6.4252 1.6613 C 0 0 0 0 0 0 -1.5079 -6.7847 2.9440 C 0 0 0 0 0 0 -1.8242 -8.0407 3.4988 C 0 0 0 0 0 0 -2.6200 -8.9509 2.7797 C 0 0 0 0 0 0 -3.0996 -8.6038 1.5040 C 0 0 0 0 0 0 -2.7831 -7.3481 0.9498 C 0 0 0 0 0 0 -3.0059 -10.4874 3.4610 Cl 0 0 0 0 0 0 -0.0993 2.8665 2.8106 H 0 0 0 0 0 0 -1.1748 4.2461 2.9468 H 0 0 0 0 0 0 -0.6412 3.7244 1.3666 H 0 0 0 0 0 0 2.0794 5.6637 4.1400 H 0 0 0 0 0 0 0.3901 5.4147 4.5511 H 0 0 0 0 0 0 1.4854 4.0424 4.4776 H 0 0 0 0 0 0 0.2745 6.0891 0.8437 H 0 0 0 0 0 0 -0.2597 6.6543 2.4108 H 0 0 0 0 0 0 1.4209 6.8489 1.9372 H 0 0 0 0 0 0 2.9092 4.8345 1.9496 H 0 0 0 0 0 0 -0.0304 1.9434 -0.9027 H 0 0 0 0 0 0 -0.9202 -0.3050 -0.4392 H 0 0 0 0 0 0 2.0422 -0.8024 2.6973 H 0 0 0 0 0 0 2.9010 1.4786 2.2074 H 0 0 0 0 0 0 0.4081 -2.4145 2.3790 H 0 0 0 0 0 0 -0.4951 -4.2501 2.5367 H 0 0 0 0 0 0 -2.1157 -4.9757 0.0527 H 0 0 0 0 0 0 -0.8960 -6.1117 3.5228 H 0 0 0 0 0 0 -1.4567 -8.3088 4.4784 H 0 0 0 0 0 0 -3.7105 -9.3019 0.9508 H 0 0 0 0 0 0 -3.1595 -7.0972 -0.0317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01125543 > -9.21561 > 8.30398e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC01125543-1249 $$$$ ZINC01126988 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.0721 1.3671 1.8958 C 0 0 0 0 0 0 -0.0288 1.1062 0.8211 C 0 0 0 0 0 0 1.3085 0.8713 1.2066 C 0 0 0 0 0 0 2.2978 0.6262 0.2374 C 0 0 0 0 0 0 1.9540 0.6111 -1.1251 C 0 0 0 0 0 0 0.6231 0.8436 -1.5199 C 0 0 0 0 0 0 -0.3797 1.1009 -0.5526 C 0 0 0 0 0 0 -1.7424 1.3290 -0.8892 N 0 0 0 0 0 0 -2.3184 1.6227 -2.0670 C 0 0 0 0 0 0 -1.7214 1.7445 -3.1340 O 0 0 0 0 0 0 -3.8358 1.8210 -2.0298 C 0 0 0 0 0 0 -4.2935 1.7884 -0.6765 O 0 0 0 0 0 0 -5.6393 1.9573 -0.4409 C 0 0 0 0 0 0 -6.6099 2.1470 -1.4587 C 0 0 0 0 0 0 -7.9694 2.3118 -1.1239 C 0 0 0 0 0 0 -8.3649 2.2838 0.2262 C 0 0 0 0 0 0 -7.4126 2.1020 1.2448 C 0 0 0 0 0 0 -6.0546 1.9372 0.9074 C 0 0 0 0 0 0 -10.0849 2.5211 0.6657 S 0 0 0 0 0 0 -10.8138 3.0061 -0.5149 O 0 0 0 0 0 0 -10.5502 1.3481 1.4167 O 0 0 0 0 0 0 -10.0128 3.8206 1.7860 N 0 0 1 0 0 0 -9.6959 5.1670 1.3031 C 0 0 0 0 0 0 -10.9866 5.9770 1.1174 C 0 0 0 0 0 0 -8.7213 5.8395 2.2784 C 0 0 0 0 0 0 3.9281 0.3403 0.7213 Cl 0 0 0 0 0 0 -1.8406 0.5938 1.8783 H 0 0 0 0 0 0 -0.6263 1.3713 2.8909 H 0 0 0 0 0 0 -1.5467 2.3367 1.7408 H 0 0 0 0 0 0 1.5878 0.8766 2.2499 H 0 0 0 0 0 0 2.7118 0.4181 -1.8700 H 0 0 0 0 0 0 0.3987 0.8117 -2.5750 H 0 0 0 0 0 0 -2.4008 1.3230 -0.1242 H 0 0 0 0 0 0 -4.0720 2.7797 -2.4940 H 0 0 0 0 0 0 -4.3017 1.0268 -2.6151 H 0 0 0 0 0 0 -6.3420 2.1709 -2.5041 H 0 0 0 0 0 0 -8.7120 2.4591 -1.8949 H 0 0 0 0 0 0 -7.7357 2.0901 2.2757 H 0 0 0 0 0 0 -5.3255 1.7945 1.6914 H 0 0 0 0 0 0 -10.8488 3.7946 2.3671 H 0 0 0 0 0 0 -9.2003 5.0834 0.3337 H 0 0 0 0 0 0 -10.7699 6.9727 0.7290 H 0 0 0 0 0 0 -11.6582 5.4930 0.4065 H 0 0 0 0 0 0 -11.5264 6.1001 2.0569 H 0 0 0 0 0 0 -7.8031 5.2594 2.3794 H 0 0 0 0 0 0 -8.4418 6.8343 1.9296 H 0 0 0 0 0 0 -9.1577 5.9475 3.2720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01126988 > -9.33969 > 0.000102278 > 1 > 22_R_19_23_40 > 22_R_19_23_40 > ZINC01126988-1250 $$$$ ZINC01127096 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7533 3.4750 2.8843 C 0 0 0 0 0 0 -1.0230 2.6487 1.8461 C 0 0 0 0 0 0 -1.6912 2.2309 0.6776 C 0 0 0 0 0 0 -1.0128 1.4670 -0.2913 C 0 0 0 0 0 0 0.3479 1.1307 -0.1092 C 0 0 0 0 0 0 1.0062 1.5319 1.0720 C 0 0 0 0 0 0 0.3274 2.2953 2.0414 C 0 0 0 0 0 0 1.0639 0.3172 -1.0271 N 0 0 0 0 0 0 1.1552 0.4117 -2.3819 C 0 0 0 0 0 0 0.4254 1.5069 -3.3941 S 0 0 0 0 0 0 1.9890 -0.5238 -2.8870 N 0 0 0 0 0 0 2.8608 -1.3632 -2.1660 N 0 0 0 0 0 0 3.1691 -2.5796 -2.6306 C 0 0 0 0 0 0 2.6534 -3.0343 -3.6491 O 0 0 0 0 0 0 4.2086 -3.4070 -1.8598 C 0 0 0 0 0 0 4.7228 -2.7496 -0.6437 N 0 0 0 0 0 0 4.3410 -3.1947 0.5863 C 0 0 0 0 0 0 3.5074 -4.0804 0.7656 O 0 0 0 0 0 0 4.9834 -2.4877 1.7497 C 0 0 0 0 0 0 4.6566 -2.8259 3.0816 C 0 0 0 0 0 0 5.2707 -2.1485 4.1537 C 0 0 0 0 0 0 6.2128 -1.1323 3.9003 C 0 0 0 0 0 0 6.5433 -0.7897 2.5741 C 0 0 0 0 0 0 5.9288 -1.4663 1.4995 C 0 0 0 0 0 0 6.2441 -1.1299 0.1053 C 0 0 0 0 0 0 5.6602 -1.7445 -0.8718 N 0 0 0 0 0 0 -2.8124 3.2171 2.9115 H 0 0 0 0 0 0 -1.3411 3.3065 3.8796 H 0 0 0 0 0 0 -1.6643 4.5361 2.6500 H 0 0 0 0 0 0 -2.7275 2.4910 0.5171 H 0 0 0 0 0 0 -1.5470 1.1423 -1.1725 H 0 0 0 0 0 0 2.0395 1.2676 1.2400 H 0 0 0 0 0 0 0.8478 2.6079 2.9350 H 0 0 0 0 0 0 1.6079 -0.4163 -0.6065 H 0 0 0 0 0 0 2.0775 -0.6751 -3.8855 H 0 0 0 0 0 0 3.3845 -0.8843 -1.4480 H 0 0 0 0 0 0 3.7751 -4.3875 -1.6545 H 0 0 0 0 0 0 5.0437 -3.6015 -2.5336 H 0 0 0 0 0 0 3.9352 -3.6069 3.2809 H 0 0 0 0 0 0 5.0189 -2.4112 5.1717 H 0 0 0 0 0 0 6.6829 -0.6160 4.7253 H 0 0 0 0 0 0 7.2674 -0.0088 2.3897 H 0 0 0 0 0 0 6.9790 -0.3518 -0.1051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 M END > ZINC01127096 > 2.53995 > 0.000101165 > 1 > ZINC01127096-1251 $$$$ ZINC01127178 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.7231 5.2946 -0.2071 C 0 0 0 0 0 0 -0.5544 3.8389 -0.2320 N 0 0 0 0 0 0 0.7456 3.2944 -0.1153 C 0 0 0 0 0 0 0.8955 1.9512 -0.1396 C 0 0 0 0 0 0 -0.2408 1.0417 -0.2898 C 0 0 0 0 0 0 -0.0734 -0.1786 -0.3267 O 0 0 0 0 0 0 -1.4549 1.6577 -0.3890 N 0 0 0 0 0 0 -1.6466 3.0231 -0.3653 C 0 0 0 0 0 0 -2.7779 3.5076 -0.4633 O 0 0 0 0 0 0 -2.6618 0.8205 -0.5392 C 0 0 0 0 0 0 2.2603 1.6798 -0.0028 N 0 0 0 0 0 0 2.8239 2.9098 0.0799 C 0 0 0 0 0 0 1.9713 3.9303 0.0261 N 0 0 0 0 0 0 4.1930 3.0698 0.2025 N 0 0 0 0 0 0 5.0059 4.2690 0.2405 C 0 0 0 0 0 0 6.4844 3.9822 0.4094 C 0 0 0 0 0 0 6.9889 3.4644 1.6171 C 0 0 0 0 0 0 8.3681 3.2190 1.7227 C 0 0 0 0 0 0 9.1883 3.5078 0.6189 C 0 0 0 0 0 0 8.7164 4.0140 -0.5362 N 0 0 0 0 0 0 7.3940 4.2494 -0.6331 C 0 0 0 0 0 0 2.9403 0.3859 0.0426 C 0 0 0 0 0 0 3.5791 0.0370 -1.2985 C 0 0 0 0 0 0 2.7428 -0.2929 -2.3882 C 0 0 0 0 0 0 3.2938 -0.6128 -3.6436 C 0 0 0 0 0 0 4.6889 -0.6093 -3.8204 C 0 0 0 0 0 0 5.5311 -0.2905 -2.7398 C 0 0 0 0 0 0 4.9854 0.0283 -1.4811 C 0 0 0 0 0 0 6.0698 0.4021 -0.1885 Cl 0 0 0 0 0 0 5.3650 -0.9996 -5.3579 Cl 0 0 0 0 0 0 -1.1918 5.6399 -1.1296 H 0 0 0 0 0 0 -1.3611 5.5900 0.6269 H 0 0 0 0 0 0 0.2224 5.8266 -0.1011 H 0 0 0 0 0 0 -3.3668 1.0227 0.2689 H 0 0 0 0 0 0 -3.1639 1.0478 -1.4810 H 0 0 0 0 0 0 -2.4770 -0.2545 -0.5310 H 0 0 0 0 0 0 4.7390 2.2200 0.1696 H 0 0 0 0 0 0 4.8382 4.8366 -0.6763 H 0 0 0 0 0 0 4.6662 4.9012 1.0624 H 0 0 0 0 0 0 6.3285 3.2536 2.4456 H 0 0 0 0 0 0 8.7931 2.8168 2.6302 H 0 0 0 0 0 0 10.2526 3.3302 0.6659 H 0 0 0 0 0 0 7.0511 4.6542 -1.5741 H 0 0 0 0 0 0 3.6679 0.4103 0.8521 H 0 0 0 0 0 0 2.2467 -0.4020 0.3273 H 0 0 0 0 0 0 1.6697 -0.3055 -2.2673 H 0 0 0 0 0 0 2.6472 -0.8628 -4.4726 H 0 0 0 0 0 0 6.6024 -0.2920 -2.8775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC01127178 > -42.9051 > 0.000112415 > 1 > ZINC01127178-1252 $$$$ ZINC01127301 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.7329 3.7519 1.6221 C 0 0 0 0 0 0 4.4107 3.2444 1.9994 N 0 0 0 0 0 0 3.4930 2.8914 0.9828 C 0 0 0 0 0 0 2.2751 2.4245 1.3383 C 0 0 0 0 0 0 1.8760 2.2626 2.7358 C 0 0 0 0 0 0 0.7647 1.8188 3.0301 O 0 0 0 0 0 0 2.8251 2.6326 3.6447 N 0 0 0 0 0 0 4.0756 3.1162 3.3214 C 0 0 0 0 0 0 4.8829 3.4289 4.2018 O 0 0 0 0 0 0 2.5128 2.5087 5.0825 C 0 0 0 0 0 0 1.5699 2.1598 0.1615 N 0 0 0 0 0 0 2.4516 2.4760 -0.8164 C 0 0 0 0 0 0 3.6277 2.9372 -0.3987 N 0 0 0 0 0 0 2.1286 2.3124 -2.1481 N 0 0 0 0 0 0 2.8870 2.4964 -3.3670 C 0 0 0 0 0 0 1.9437 2.3937 -4.5749 C 0 0 1 0 0 0 1.2372 3.2252 -4.5384 H 0 0 0 0 0 0 2.6871 2.4425 -5.8987 C 0 0 0 0 0 0 3.6058 1.4255 -6.2434 C 0 0 0 0 0 0 4.2919 1.4752 -7.4725 C 0 0 0 0 0 0 4.0627 2.5396 -8.3651 C 0 0 0 0 0 0 3.1469 3.5545 -8.0283 C 0 0 0 0 0 0 2.4608 3.5059 -6.7990 C 0 0 0 0 0 0 1.1944 1.2009 -4.4358 O 0 0 0 0 0 0 0.2065 1.6597 -0.0039 C 0 0 0 0 0 0 0.1909 0.1763 -0.3362 C 0 0 0 0 0 0 -0.1826 -0.2614 -1.6259 C 0 0 0 0 0 0 -0.1853 -1.6361 -1.9335 C 0 0 0 0 0 0 0.1791 -2.5794 -0.9549 C 0 0 0 0 0 0 0.5431 -2.1485 0.3343 C 0 0 0 0 0 0 0.5474 -0.7743 0.6444 C 0 0 0 0 0 0 0.1776 -3.8994 -1.2532 F 0 0 0 0 0 0 5.8849 4.7549 2.0231 H 0 0 0 0 0 0 6.5166 3.1063 2.0205 H 0 0 0 0 0 0 5.8704 3.8064 0.5421 H 0 0 0 0 0 0 3.2125 1.8230 5.5630 H 0 0 0 0 0 0 2.6068 3.4775 5.5760 H 0 0 0 0 0 0 1.5095 2.1416 5.3026 H 0 0 0 0 0 0 1.2582 1.8361 -2.3535 H 0 0 0 0 0 0 3.3870 3.4661 -3.3484 H 0 0 0 0 0 0 3.6680 1.7366 -3.4055 H 0 0 0 0 0 0 3.7953 0.6048 -5.5672 H 0 0 0 0 0 0 4.9954 0.6969 -7.7316 H 0 0 0 0 0 0 4.5888 2.5774 -9.3082 H 0 0 0 0 0 0 2.9697 4.3705 -8.7142 H 0 0 0 0 0 0 1.7582 4.2891 -6.5532 H 0 0 0 0 0 0 1.7744 0.4799 -4.6305 H 0 0 0 0 0 0 -0.2770 2.2294 -0.7984 H 0 0 0 0 0 0 -0.3874 1.8483 0.8880 H 0 0 0 0 0 0 -0.4707 0.4471 -2.3896 H 0 0 0 0 0 0 -0.4689 -1.9717 -2.9201 H 0 0 0 0 0 0 0.8171 -2.8764 1.0836 H 0 0 0 0 0 0 0.8237 -0.4554 1.6390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01127301 > 16_R_24_15_18_17 > -20.9221 > 7.34915e-05 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC01127301-1253 $$$$ ZINC01127301 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6029 3.8768 1.4231 C 0 0 0 0 0 0 4.3339 3.2432 1.8038 N 0 0 0 0 0 0 3.3390 2.9901 0.8323 C 0 0 0 0 0 0 2.1703 2.4131 1.1664 C 0 0 0 0 0 0 1.9004 2.0500 2.5891 C 0 0 0 0 0 0 0.8095 1.5813 2.9085 O 0 0 0 0 0 0 2.9289 2.2958 3.4525 N 0 0 0 0 0 0 4.1273 2.8779 3.1071 C 0 0 0 0 0 0 5.0080 3.0792 3.9408 O 0 0 0 0 0 0 2.7525 1.9360 4.8741 C 0 0 0 0 0 0 1.4170 2.2675 0.0260 N 0 0 0 0 0 0 2.1375 2.7817 -0.9924 C 0 0 0 0 0 0 1.7593 2.8406 -2.2653 N 0 0 0 0 0 0 2.6227 2.9419 -3.4301 C 0 0 0 0 0 0 1.7832 2.7286 -4.7018 C 0 0 1 0 0 0 1.1290 3.5884 -4.8624 H 0 0 0 0 0 0 2.6648 2.5517 -5.9233 C 0 0 0 0 0 0 3.2660 1.3032 -6.1988 C 0 0 0 0 0 0 4.0882 1.1460 -7.3314 C 0 0 0 0 0 0 4.3143 2.2353 -8.1940 C 0 0 0 0 0 0 3.7180 3.4819 -7.9243 C 0 0 0 0 0 0 2.8956 3.6403 -6.7918 C 0 0 0 0 0 0 0.9567 1.6037 -4.4613 O 0 0 0 0 0 0 0.0932 1.6325 -0.1247 C 0 0 0 0 0 0 0.2360 0.1226 -0.2116 C 0 0 0 0 0 0 0.7894 -0.4766 -1.3649 C 0 0 0 0 0 0 0.9326 -1.8761 -1.4372 C 0 0 0 0 0 0 0.5220 -2.6844 -0.3614 C 0 0 0 0 0 0 -0.0380 -2.0935 0.7860 C 0 0 0 0 0 0 -0.1837 -0.6942 0.8606 C 0 0 0 0 0 0 0.6679 -4.0271 -0.4301 F 0 0 0 0 0 0 5.7750 4.7791 2.0141 H 0 0 0 0 0 0 6.4392 3.1998 1.6107 H 0 0 0 0 0 0 5.6445 4.1660 0.3738 H 0 0 0 0 0 0 3.5677 1.2945 5.2150 H 0 0 0 0 0 0 2.7582 2.8328 5.4963 H 0 0 0 0 0 0 1.8287 1.4000 5.0989 H 0 0 0 0 0 0 0.9043 2.3732 -2.5703 H 0 0 0 0 0 0 3.1273 3.9084 -3.4684 H 0 0 0 0 0 0 3.3922 2.1702 -3.3668 H 0 0 0 0 0 0 3.0974 0.4595 -5.5444 H 0 0 0 0 0 0 4.5434 0.1885 -7.5430 H 0 0 0 0 0 0 4.9421 2.1135 -9.0657 H 0 0 0 0 0 0 3.8899 4.3151 -8.5914 H 0 0 0 0 0 0 2.4418 4.6024 -6.6009 H 0 0 0 0 0 0 0.5256 1.3916 -5.2801 H 0 0 0 0 0 0 -0.4023 2.0119 -1.0196 H 0 0 0 0 0 0 -0.5375 1.9202 0.7177 H 0 0 0 0 0 0 1.1019 0.1232 -2.2067 H 0 0 0 0 0 0 1.3521 -2.3380 -2.3191 H 0 0 0 0 0 0 -0.3593 -2.7201 1.6055 H 0 0 0 0 0 0 -0.6237 -0.2590 1.7470 H 0 0 0 0 0 0 3.3143 3.2251 -0.5166 N 0 3 0 0 0 0 4.0374 3.6518 -1.0797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01127301 > 15_R_23_14_17_16 > 0.759037 > 6.50299e-05 > 1 > 15_R_23_14_17_16 > 15_R_23_14_17_16 > ZINC01127301-1254 $$$$ ZINC01127304 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.7356 3.6413 0.0839 C 0 0 0 0 0 0 -1.3739 3.1015 0.0338 N 0 0 0 0 0 0 -0.2782 3.9954 0.0570 C 0 0 0 0 0 0 0.9737 3.4891 0.0133 C 0 0 0 0 0 0 1.2392 2.0526 -0.0392 C 0 0 0 0 0 0 2.3933 1.6200 -0.0272 O 0 0 0 0 0 0 0.1207 1.2710 -0.0858 N 0 0 0 0 0 0 -1.1728 1.7488 -0.0500 C 0 0 0 0 0 0 -2.1363 0.9773 -0.0877 O 0 0 0 0 0 0 0.2866 -0.1940 -0.1639 C 0 0 0 0 0 0 1.8617 4.5657 0.0275 N 0 0 0 0 0 0 1.0501 5.6483 0.0964 C 0 0 0 0 0 0 -0.2538 5.3829 0.1185 N 0 0 0 0 0 0 1.5625 6.9300 0.1308 N 0 0 0 0 0 0 0.9357 8.2344 0.1212 C 0 0 0 0 0 0 1.9903 9.3021 0.4482 C 0 0 2 0 0 0 2.3393 9.1441 1.4706 H 0 0 0 0 0 0 1.4498 10.7164 0.3291 C 0 0 0 0 0 0 0.9732 11.1997 -0.9105 C 0 0 0 0 0 0 0.4761 12.5134 -1.0165 C 0 0 0 0 0 0 0.4549 13.3523 0.1139 C 0 0 0 0 0 0 0.9310 12.8774 1.3508 C 0 0 0 0 0 0 1.4276 11.5635 1.4580 C 0 0 0 0 0 0 3.0954 9.0905 -0.4103 O 0 0 0 0 0 0 3.3206 4.5362 -0.0345 C 0 0 0 0 0 0 3.8159 4.4379 -1.4699 C 0 0 0 0 0 0 4.4259 3.2512 -1.9309 C 0 0 0 0 0 0 4.8832 3.1574 -3.2601 C 0 0 0 0 0 0 4.7373 4.2497 -4.1348 C 0 0 0 0 0 0 4.1344 5.4370 -3.6800 C 0 0 0 0 0 0 3.6757 5.5328 -2.3514 C 0 0 0 0 0 0 5.1764 4.1594 -5.4117 F 0 0 0 0 0 0 -3.2754 3.3938 -0.8309 H 0 0 0 0 0 0 -3.2848 3.2178 0.9258 H 0 0 0 0 0 0 -2.7539 4.7256 0.1944 H 0 0 0 0 0 0 -0.1246 -0.6670 0.7292 H 0 0 0 0 0 0 -0.2489 -0.5932 -1.0270 H 0 0 0 0 0 0 1.3196 -0.5316 -0.2574 H 0 0 0 0 0 0 2.5673 7.0387 0.0542 H 0 0 0 0 0 0 0.4925 8.3974 -0.8615 H 0 0 0 0 0 0 0.1213 8.2595 0.8469 H 0 0 0 0 0 0 0.9787 10.5665 -1.7856 H 0 0 0 0 0 0 0.1094 12.8787 -1.9652 H 0 0 0 0 0 0 0.0737 14.3602 0.0325 H 0 0 0 0 0 0 0.9164 13.5220 2.2180 H 0 0 0 0 0 0 1.7935 11.2117 2.4120 H 0 0 0 0 0 0 2.8931 9.5072 -1.2347 H 0 0 0 0 0 0 3.7268 5.4362 0.4272 H 0 0 0 0 0 0 3.6939 3.7065 0.5654 H 0 0 0 0 0 0 4.5426 2.4034 -1.2705 H 0 0 0 0 0 0 5.3462 2.2478 -3.6126 H 0 0 0 0 0 0 4.0256 6.2722 -4.3556 H 0 0 0 0 0 0 3.2142 6.4509 -2.0198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01127304 > 16_S_24_15_18_17 > -20.7118 > 0.000111579 > 1 > 16_S_24_15_18_17 > 16_S_24_15_18_17 > ZINC01127304-1255 $$$$ ZINC01127304 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.6615 3.7198 0.4114 C 0 0 0 0 0 0 -1.3200 3.1588 0.2056 N 0 0 0 0 0 0 -0.1762 3.9842 0.2951 C 0 0 0 0 0 0 1.0595 3.4841 0.1119 C 0 0 0 0 0 0 1.2384 2.0289 -0.1692 C 0 0 0 0 0 0 2.3687 1.5565 -0.2740 O 0 0 0 0 0 0 0.0797 1.3148 -0.2745 N 0 0 0 0 0 0 -1.1840 1.8302 -0.0959 C 0 0 0 0 0 0 -2.1859 1.1249 -0.1962 O 0 0 0 0 0 0 0.1697 -0.1270 -0.5822 C 0 0 0 0 0 0 1.9649 4.5115 0.2297 N 0 0 0 0 0 0 1.2612 5.6293 0.5055 C 0 0 0 0 0 0 1.7673 6.8428 0.7008 N 0 0 0 0 0 0 1.0790 8.1131 0.5421 C 0 0 0 0 0 0 2.1041 9.2574 0.6250 C 0 0 2 0 0 0 2.4690 9.3544 1.6499 H 0 0 0 0 0 0 1.4941 10.5787 0.1975 C 0 0 0 0 0 0 1.3597 10.8963 -1.1726 C 0 0 0 0 0 0 0.7875 12.1222 -1.5640 C 0 0 0 0 0 0 0.3460 13.0364 -0.5887 C 0 0 0 0 0 0 0.4771 12.7251 0.7781 C 0 0 0 0 0 0 1.0493 11.4993 1.1708 C 0 0 0 0 0 0 3.2036 8.8799 -0.1845 O 0 0 0 0 0 0 3.4290 4.4700 0.0481 C 0 0 0 0 0 0 3.7824 4.5334 -1.4279 C 0 0 0 0 0 0 4.2916 3.3935 -2.0869 C 0 0 0 0 0 0 4.6059 3.4482 -3.4591 C 0 0 0 0 0 0 4.4187 4.6425 -4.1788 C 0 0 0 0 0 0 3.9212 5.7847 -3.5249 C 0 0 0 0 0 0 3.6049 5.7325 -2.1532 C 0 0 0 0 0 0 4.7140 4.6930 -5.4975 F 0 0 0 0 0 0 -3.2589 3.6248 -0.4980 H 0 0 0 0 0 0 -3.1862 3.1815 1.2039 H 0 0 0 0 0 0 -2.6523 4.7730 0.6888 H 0 0 0 0 0 0 -0.2008 -0.7182 0.2572 H 0 0 0 0 0 0 -0.4394 -0.3756 -1.4535 H 0 0 0 0 0 0 1.1769 -0.4854 -0.8023 H 0 0 0 0 0 0 2.7586 7.0201 0.5324 H 0 0 0 0 0 0 0.5910 8.1300 -0.4343 H 0 0 0 0 0 0 0.3051 8.2436 1.2999 H 0 0 0 0 0 0 1.6974 10.2026 -1.9298 H 0 0 0 0 0 0 0.6899 12.3654 -2.6128 H 0 0 0 0 0 0 -0.0895 13.9793 -0.8891 H 0 0 0 0 0 0 0.1414 13.4314 1.5245 H 0 0 0 0 0 0 1.1467 11.2769 2.2239 H 0 0 0 0 0 0 3.7845 9.6290 -0.2365 H 0 0 0 0 0 0 3.8940 5.3022 0.5786 H 0 0 0 0 0 0 3.8189 3.5604 0.5073 H 0 0 0 0 0 0 4.4499 2.4693 -1.5488 H 0 0 0 0 0 0 4.9962 2.5768 -3.9648 H 0 0 0 0 0 0 3.7899 6.7010 -4.0820 H 0 0 0 0 0 0 3.2341 6.6242 -1.6700 H 0 0 0 0 0 0 -0.0476 5.3242 0.5468 N 0 3 0 0 0 0 -0.7867 5.9887 0.7317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01127304 > 15_S_23_14_17_16 > 0.759037 > 6.7181e-05 > 1 > 15_S_23_14_17_16 > 15_S_23_14_17_16 > ZINC01127304-1256 $$$$ ZINC01127388 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.5185 -8.2733 6.1178 C 0 0 0 0 0 0 1.9273 -6.9181 6.4798 C 0 0 0 0 0 0 2.2226 -5.9056 5.8513 O 0 0 0 0 0 0 1.0463 -6.9231 7.5552 N 0 0 0 0 0 0 0.5502 -5.5431 8.4373 S 0 0 0 0 0 0 1.7539 -4.9504 9.0389 O 0 0 0 0 0 0 -0.5608 -5.9907 9.2892 O 0 0 0 0 0 0 -0.0910 -4.4369 7.1794 C 0 0 0 0 0 0 -1.2686 -4.7841 6.4913 C 0 0 0 0 0 0 -1.7653 -3.9322 5.4848 C 0 0 0 0 0 0 -1.0958 -2.7222 5.1820 C 0 0 0 0 0 0 0.0946 -2.3935 5.8662 C 0 0 0 0 0 0 0.5937 -3.2457 6.8712 C 0 0 0 0 0 0 -1.5233 -1.8630 4.1340 N 0 0 0 0 0 0 -2.7595 -1.3374 3.9024 C 0 0 0 0 0 0 -4.0757 -1.5006 4.9290 S 0 0 0 0 0 0 -2.6892 -0.6550 2.7257 N 0 0 0 0 0 0 -3.5976 0.0586 2.0213 C 0 0 0 0 0 0 -4.7724 0.2494 2.3249 O 0 0 0 0 0 0 -3.0882 0.6809 0.7107 C 0 0 0 0 0 0 -1.6043 0.4246 0.4599 C 0 0 0 0 0 0 -0.6347 1.3186 0.9643 C 0 0 0 0 0 0 0.7353 1.0604 0.7669 C 0 0 0 0 0 0 1.1419 -0.0884 0.0617 C 0 0 0 0 0 0 0.1780 -0.9773 -0.4512 C 0 0 0 0 0 0 -1.1926 -0.7212 -0.2554 C 0 0 0 0 0 0 1.7296 -8.9827 5.8689 H 0 0 0 0 0 0 3.1771 -8.1784 5.2541 H 0 0 0 0 0 0 3.1026 -8.6687 6.9487 H 0 0 0 0 0 0 0.8679 -7.7667 8.0905 H 0 0 0 0 0 0 -1.7811 -5.7018 6.7393 H 0 0 0 0 0 0 -2.6642 -4.2105 4.9531 H 0 0 0 0 0 0 0.6310 -1.4854 5.6325 H 0 0 0 0 0 0 1.5042 -3.0007 7.3985 H 0 0 0 0 0 0 -0.7738 -1.5411 3.5435 H 0 0 0 0 0 0 -1.8015 -0.6674 2.2498 H 0 0 0 0 0 0 -3.2776 1.7546 0.7377 H 0 0 0 0 0 0 -3.6778 0.2837 -0.1162 H 0 0 0 0 0 0 -0.9346 2.2050 1.5068 H 0 0 0 0 0 0 1.4761 1.7473 1.1517 H 0 0 0 0 0 0 2.1938 -0.2828 -0.0942 H 0 0 0 0 0 0 0.4915 -1.8539 -1.0007 H 0 0 0 0 0 0 -1.9233 -1.4110 -0.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01127388 > -21.1179 > 0.000108546 > 1 > ZINC01127388-1257 $$$$ ZINC01127559 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.1085 -0.1091 7.4274 C 0 0 0 0 0 0 -6.0170 -1.1513 7.6857 C 0 0 0 0 0 0 -4.9579 -0.9492 6.7667 O 0 0 0 0 0 0 -3.8826 -1.7628 6.7970 C 0 0 0 0 0 0 -3.7756 -2.6941 7.5952 O 0 0 0 0 0 0 -2.8687 -1.4068 5.7554 C 0 0 0 0 0 0 -3.3006 -0.7374 4.5820 C 0 0 0 0 0 0 -2.3909 -0.3824 3.5589 C 0 0 0 0 0 0 -1.0324 -0.7202 3.7034 C 0 0 0 0 0 0 -0.5879 -1.3803 4.8614 C 0 0 0 0 0 0 -1.4883 -1.7230 5.8886 C 0 0 0 0 0 0 -0.8201 -2.4969 7.2854 Cl 0 0 0 0 0 0 -2.7684 0.2703 2.3556 N 0 0 0 0 0 0 -3.8743 0.9813 2.0689 C 0 0 0 0 0 0 -4.7957 1.1861 2.8543 O 0 0 0 0 0 0 -3.9637 1.5674 0.6547 C 0 0 0 0 0 0 -2.6966 2.1259 0.2008 N 0 0 0 0 0 0 -2.3187 3.4565 0.3374 C 0 0 0 0 0 0 -1.0576 3.6402 -0.1690 C 0 0 0 0 0 0 -0.6192 2.3601 -0.6485 C 0 0 0 0 0 0 -1.6702 1.4249 -0.4154 C 0 0 0 0 0 0 -1.5493 0.0676 -0.7703 C 0 0 0 0 0 0 -0.3639 -0.3907 -1.3730 C 0 0 0 0 0 0 0.6897 0.5105 -1.6135 C 0 0 0 0 0 0 0.5605 1.8682 -1.2567 C 0 0 0 0 0 0 -0.3735 4.9197 -0.1698 C 0 0 0 0 0 0 0.7591 5.1224 -0.6012 O 0 0 0 0 0 0 -7.4989 -0.1942 6.4130 H 0 0 0 0 0 0 -7.9408 -0.2388 8.1191 H 0 0 0 0 0 0 -6.7217 0.9023 7.5540 H 0 0 0 0 0 0 -6.4220 -2.1577 7.5697 H 0 0 0 0 0 0 -5.6436 -1.0622 8.7070 H 0 0 0 0 0 0 -4.3505 -0.5148 4.4657 H 0 0 0 0 0 0 -0.3160 -0.4697 2.9339 H 0 0 0 0 0 0 0.4589 -1.6238 4.9696 H 0 0 0 0 0 0 -2.0763 0.2679 1.6208 H 0 0 0 0 0 0 -4.7255 2.3478 0.6317 H 0 0 0 0 0 0 -4.2877 0.7917 -0.0396 H 0 0 0 0 0 0 -2.9832 4.1762 0.7980 H 0 0 0 0 0 0 -2.3616 -0.6227 -0.5985 H 0 0 0 0 0 0 -0.2614 -1.4296 -1.6565 H 0 0 0 0 0 0 1.6017 0.1620 -2.0792 H 0 0 0 0 0 0 1.3755 2.5526 -1.4481 H 0 0 0 0 0 0 -0.9629 5.7293 0.2611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 M END > ZINC01127559 > 5.86861 > 8.66332e-05 > 1 > ZINC01127559-1258 $$$$ ZINC01128216 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.4316 2.8395 -0.9026 C 0 0 0 0 0 0 1.9677 2.4212 -0.8452 C 0 0 0 0 0 0 1.4356 1.4627 -0.0312 C 0 0 0 0 0 0 -0.0517 1.0916 -0.1100 C 0 0 2 0 0 0 -0.1175 0.0226 -0.3184 H 0 0 0 0 0 0 -0.6930 1.7818 -1.2201 N 0 0 0 0 0 0 -0.1547 2.7257 -1.9970 C 0 0 0 0 0 0 -0.9636 3.1987 -2.9320 N 0 0 0 0 0 0 -2.0479 2.4253 -2.6335 C 0 0 0 0 0 0 -1.9602 1.5464 -1.6415 N 0 0 0 0 0 0 -3.5363 2.5613 -3.5605 S 0 0 0 0 0 0 -3.2398 3.8905 -4.7575 C 0 0 0 0 0 0 -4.4946 4.1325 -5.5812 C 0 0 0 0 0 0 -4.7531 3.2993 -6.6915 C 0 0 0 0 0 0 -5.9068 3.4911 -7.4758 C 0 0 0 0 0 0 -6.8128 4.5183 -7.1525 C 0 0 0 0 0 0 -6.5643 5.3494 -6.0435 C 0 0 0 0 0 0 -5.4118 5.1615 -5.2550 C 0 0 0 0 0 0 -5.1576 6.2049 -3.9006 Cl 0 0 0 0 0 0 1.1662 3.0859 -1.7710 N 0 0 0 0 0 0 -0.7735 1.3960 1.1976 C 0 0 0 0 0 0 -0.8670 2.7157 1.6864 C 0 0 0 0 0 0 -1.5318 2.9390 2.9043 C 0 0 0 0 0 0 -2.0715 1.9506 3.6407 N 0 0 0 0 0 0 -1.9800 0.6903 3.1749 C 0 0 0 0 0 0 -1.3411 0.3630 1.9672 C 0 0 0 0 0 0 2.2361 0.6942 0.9195 C 0 0 0 0 0 0 2.2535 -0.5274 0.9990 O 0 0 0 0 0 0 2.9379 1.4330 1.7731 N 0 0 0 0 0 0 4.0791 1.9644 -0.9789 H 0 0 0 0 0 0 3.6416 3.4725 -1.7658 H 0 0 0 0 0 0 3.7134 3.3989 -0.0106 H 0 0 0 0 0 0 -2.9178 4.7912 -4.2360 H 0 0 0 0 0 0 -2.4171 3.6018 -5.4121 H 0 0 0 0 0 0 -4.0663 2.5029 -6.9398 H 0 0 0 0 0 0 -6.0983 2.8472 -8.3225 H 0 0 0 0 0 0 -7.7002 4.6664 -7.7507 H 0 0 0 0 0 0 -7.2619 6.1345 -5.7915 H 0 0 0 0 0 0 1.5586 3.7757 -2.3955 H 0 0 0 0 0 0 -0.4501 3.5475 1.1384 H 0 0 0 0 0 0 -1.6248 3.9389 3.3017 H 0 0 0 0 0 0 -2.4239 -0.0814 3.7864 H 0 0 0 0 0 0 -1.2908 -0.6670 1.6448 H 0 0 0 0 0 0 2.8935 2.4375 1.7306 H 0 0 0 0 0 0 3.4801 0.9540 2.4743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01128216 > 4_R_6_3_21_5 > -38.7228 > 3.44317e-05 > 1 > 4_R_6_3_21_5 > 4_R_6_3_21_5 > ZINC01128216-1259 $$$$ ZINC01128497 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.7553 4.6824 1.1902 C 0 0 0 0 0 0 0.4268 3.1903 1.3646 C 0 0 0 0 0 0 0.7245 2.7213 2.7986 C 0 0 0 0 0 0 -1.0402 2.9197 1.0045 C 0 0 0 0 0 0 -1.9328 3.4627 1.6524 O 0 0 0 0 0 0 -1.2563 2.0616 -0.0061 N 0 0 0 0 0 0 -2.5007 1.6570 -0.5548 C 0 0 0 0 0 0 -2.5924 0.3601 -1.1017 C 0 0 0 0 0 0 -3.7960 -0.0840 -1.6809 C 0 0 0 0 0 0 -4.9157 0.7686 -1.7241 C 0 0 0 0 0 0 -4.8349 2.0744 -1.1883 C 0 0 0 0 0 0 -3.6216 2.5171 -0.6206 C 0 0 0 0 0 0 -6.0073 3.0071 -1.2523 C 0 0 0 0 0 0 -5.8443 4.1970 -1.5095 O 0 0 0 0 0 0 -7.1730 2.4361 -0.9180 N 0 0 0 0 0 0 -8.4675 3.0019 -0.9302 C 0 0 0 0 0 0 -8.8028 4.0739 -1.6582 N 0 0 0 0 0 0 -10.1460 4.3932 -1.5223 N 0 0 0 0 0 0 -10.7891 3.5497 -0.7067 C 0 0 0 0 0 0 -9.7863 2.2683 -0.0336 S 0 0 0 0 0 0 -12.2457 3.6778 -0.4035 C 0 0 0 0 0 0 -13.0518 2.4925 -0.9079 C 0 0 0 0 0 0 -13.2324 2.3033 -2.2951 C 0 0 0 0 0 0 -13.9730 1.2028 -2.7691 C 0 0 0 0 0 0 -14.5368 0.2879 -1.8597 C 0 0 0 0 0 0 -14.3603 0.4741 -0.4753 C 0 0 0 0 0 0 -13.6197 1.5738 0.0014 C 0 0 0 0 0 0 -15.4411 -1.0607 -2.4402 Cl 0 0 0 0 0 0 1.8090 4.8805 1.3860 H 0 0 0 0 0 0 0.5387 5.0196 0.1757 H 0 0 0 0 0 0 0.1687 5.2999 1.8725 H 0 0 0 0 0 0 1.0653 2.6248 0.6849 H 0 0 0 0 0 0 0.4870 1.6647 2.9277 H 0 0 0 0 0 0 1.7771 2.8563 3.0473 H 0 0 0 0 0 0 0.1368 3.2810 3.5282 H 0 0 0 0 0 0 -0.4380 1.6089 -0.3779 H 0 0 0 0 0 0 -1.7430 -0.3070 -1.0767 H 0 0 0 0 0 0 -3.8569 -1.0781 -2.1000 H 0 0 0 0 0 0 -5.8253 0.4213 -2.1935 H 0 0 0 0 0 0 -3.5649 3.5276 -0.2379 H 0 0 0 0 0 0 -7.1050 1.4915 -0.5823 H 0 0 0 0 0 0 -12.3682 3.7920 0.6737 H 0 0 0 0 0 0 -12.6295 4.5916 -0.8594 H 0 0 0 0 0 0 -12.7991 2.9996 -3.0002 H 0 0 0 0 0 0 -14.1090 1.0583 -3.8310 H 0 0 0 0 0 0 -14.7950 -0.2296 0.2195 H 0 0 0 0 0 0 -13.4908 1.7041 1.0663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01128497 > -5.78751 > 8.34839e-05 > 1 > ZINC01128497-1260 $$$$ ZINC01130454 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.5256 1.1657 1.6904 C 0 0 0 0 0 0 0.6110 1.9950 0.8127 C 0 0 0 0 0 0 -0.1067 1.3868 -0.2373 C 0 0 0 0 0 0 -0.9662 2.1571 -1.0439 C 0 0 0 0 0 0 -1.1078 3.5381 -0.8053 C 0 0 0 0 0 0 -0.3876 4.1568 0.2400 C 0 0 0 0 0 0 0.4656 3.3776 1.0503 C 0 0 0 0 0 0 -0.5200 5.5893 0.4954 C 0 0 0 0 0 0 -0.7454 6.0721 1.7221 N 0 0 0 0 0 0 -0.8264 7.4375 1.5869 N 0 0 0 0 0 0 -0.6327 7.6776 0.2908 C 0 0 0 0 0 0 -0.4230 6.5640 -0.4375 N 0 0 0 0 0 0 -0.1520 6.4547 -1.8625 C 0 0 0 0 0 0 -0.6418 9.2834 -0.4411 S 0 0 0 0 0 0 -0.9512 10.2866 1.0554 C 0 0 0 0 0 0 -1.0259 11.7952 0.8161 C 0 0 0 0 0 0 -1.2145 12.5390 1.7750 O 0 0 0 0 0 0 -0.8779 12.2133 -0.4506 N 0 0 0 0 0 0 -0.9012 13.5289 -0.9604 C 0 0 0 0 0 0 -0.7246 13.6650 -2.2790 N 0 0 0 0 0 0 -0.7748 15.0156 -2.6166 C 0 0 0 0 0 0 -0.6316 15.5639 -3.9093 C 0 0 0 0 0 0 -0.7017 16.9543 -4.1271 C 0 0 0 0 0 0 -0.9183 17.8273 -3.0440 C 0 0 0 0 0 0 -1.0650 17.3107 -1.7425 C 0 0 0 0 0 0 -0.9934 15.9207 -1.5357 C 0 0 0 0 0 0 -1.1411 15.0198 -0.0299 S 0 0 0 0 0 0 1.9397 0.3226 1.1367 H 0 0 0 0 0 0 2.3575 1.7646 2.0623 H 0 0 0 0 0 0 0.9734 0.7771 2.5465 H 0 0 0 0 0 0 -0.0069 0.3267 -0.4234 H 0 0 0 0 0 0 -1.5212 1.6862 -1.8424 H 0 0 0 0 0 0 -1.7782 4.1201 -1.4203 H 0 0 0 0 0 0 1.0055 3.8505 1.8590 H 0 0 0 0 0 0 -1.0920 6.4424 -2.4141 H 0 0 0 0 0 0 0.4479 7.3005 -2.1987 H 0 0 0 0 0 0 0.4050 5.5423 -2.0753 H 0 0 0 0 0 0 -1.8890 9.9692 1.5130 H 0 0 0 0 0 0 -0.1617 10.0975 1.7837 H 0 0 0 0 0 0 -0.7285 11.4826 -1.1298 H 0 0 0 0 0 0 -0.4657 14.8943 -4.7386 H 0 0 0 0 0 0 -0.5890 17.3509 -5.1266 H 0 0 0 0 0 0 -0.9719 18.8948 -3.2129 H 0 0 0 0 0 0 -1.2317 17.9696 -0.9027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01130454 > -15.7539 > 0.000138718 > 1 > ZINC01130454-1261 $$$$ ZINC01130617 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9120 -2.9520 1.0507 C 0 0 0 0 0 0 -1.8829 -1.7848 0.9402 C 0 0 0 0 0 0 -2.9015 -1.7363 1.6233 O 0 0 0 0 0 0 -1.5225 -0.7967 0.0313 N 0 0 0 0 0 0 -2.5068 0.5086 -0.4725 S 0 0 0 0 0 0 -1.6375 1.3796 -1.2770 O 0 0 0 0 0 0 -3.7361 -0.0522 -1.0526 O 0 0 0 0 0 0 -2.9035 1.3504 1.0604 C 0 0 0 0 0 0 -4.1644 1.1706 1.6592 C 0 0 0 0 0 0 -4.4644 1.8293 2.8679 C 0 0 0 0 0 0 -3.5066 2.6649 3.4841 C 0 0 0 0 0 0 -2.2481 2.8554 2.8602 C 0 0 0 0 0 0 -1.9468 2.1951 1.6525 C 0 0 0 0 0 0 -3.8848 3.3094 4.6916 N 0 0 0 0 0 0 -3.1074 3.8249 5.6615 C 0 0 0 0 0 0 -1.8794 3.7641 5.6553 O 0 0 0 0 0 0 -3.8344 4.5080 6.8492 C 0 0 0 0 0 0 -5.3729 4.6244 6.6989 C 0 0 0 0 0 0 -3.5283 3.6930 8.1190 C 0 0 0 0 0 0 -3.2491 5.7851 7.1431 O 0 0 0 0 0 0 -3.3559 6.8934 6.3227 C 0 0 0 0 0 0 -3.7937 6.8959 4.9735 C 0 0 0 0 0 0 -3.8505 8.0980 4.2408 C 0 0 0 0 0 0 -3.4688 9.3114 4.8403 C 0 0 0 0 0 0 -3.0254 9.3212 6.1742 C 0 0 0 0 0 0 -2.9685 8.1183 6.9040 C 0 0 0 0 0 0 -3.5417 10.7809 3.9410 Cl 0 0 0 0 0 0 0.0695 -2.6055 1.3732 H 0 0 0 0 0 0 -1.2751 -3.6757 1.7810 H 0 0 0 0 0 0 -0.8126 -3.4584 0.0908 H 0 0 0 0 0 0 -0.6749 -0.8529 -0.5239 H 0 0 0 0 0 0 -4.8860 0.5144 1.1937 H 0 0 0 0 0 0 -5.4332 1.6721 3.3194 H 0 0 0 0 0 0 -1.5004 3.5082 3.2867 H 0 0 0 0 0 0 -0.9887 2.3362 1.1740 H 0 0 0 0 0 0 -4.8724 3.3492 4.8839 H 0 0 0 0 0 0 -5.8473 3.6428 6.6772 H 0 0 0 0 0 0 -5.7956 5.1634 7.5473 H 0 0 0 0 0 0 -5.6805 5.1588 5.8020 H 0 0 0 0 0 0 -2.4537 3.6258 8.2973 H 0 0 0 0 0 0 -3.9711 4.1555 9.0011 H 0 0 0 0 0 0 -3.9127 2.6752 8.0471 H 0 0 0 0 0 0 -4.0826 5.9949 4.4615 H 0 0 0 0 0 0 -4.1825 8.0903 3.2132 H 0 0 0 0 0 0 -2.7263 10.2502 6.6365 H 0 0 0 0 0 0 -2.6223 8.1325 7.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01130617 > -25.7076 > 0.000100884 > 1 > ZINC01130617-1262 $$$$ ZINC01130666 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.8186 5.3746 -2.5462 C 0 0 0 0 0 0 3.7167 4.4262 -1.3580 C 0 0 0 0 0 0 3.7293 3.0567 -1.4001 C 0 0 0 0 0 0 3.6116 2.2541 -0.0825 C 0 0 1 0 0 0 4.4778 1.5951 -0.0289 H 0 0 0 0 0 0 3.7252 3.1302 1.0729 N 0 0 0 0 0 0 3.7112 4.4641 1.0754 C 0 0 0 0 0 0 3.7950 5.0153 2.2764 N 0 0 0 0 0 0 3.8748 3.8568 2.9935 C 0 0 0 0 0 0 3.8436 2.6948 2.3509 N 0 0 0 0 0 0 4.0120 3.8880 4.7470 S 0 0 0 0 0 0 4.0774 5.6462 5.1945 C 0 0 0 0 0 0 4.1923 5.8038 6.7011 C 0 0 0 0 0 0 3.1454 5.3573 7.5368 C 0 0 0 0 0 0 3.2403 5.5021 8.9348 C 0 0 0 0 0 0 4.3827 6.0967 9.5044 C 0 0 0 0 0 0 5.4284 6.5457 8.6743 C 0 0 0 0 0 0 5.3355 6.4013 7.2767 C 0 0 0 0 0 0 6.3481 6.8444 6.4940 F 0 0 0 0 0 0 3.6259 5.1101 -0.1459 N 0 0 0 0 0 0 2.3069 1.4529 0.0180 C 0 0 0 0 0 0 1.0755 2.1436 0.0870 C 0 0 0 0 0 0 -0.1358 1.4387 0.1967 C 0 0 0 0 0 0 -0.1248 0.0339 0.2326 C 0 0 0 0 0 0 1.0944 -0.6641 0.1503 C 0 0 0 0 0 0 2.3218 0.0364 0.0387 C 0 0 0 0 0 0 3.5404 -0.5944 -0.0947 O 0 0 0 0 0 0 3.6129 -1.9812 0.2071 C 0 0 0 0 0 0 3.9268 2.3276 -2.6719 C 0 0 0 0 0 0 4.1233 2.8132 -3.7803 O 0 0 0 0 0 0 3.9050 1.0003 -2.5803 N 0 0 0 0 0 0 3.7406 6.4220 -2.2529 H 0 0 0 0 0 0 4.7742 5.2480 -3.0573 H 0 0 0 0 0 0 3.0206 5.1760 -3.2632 H 0 0 0 0 0 0 4.9195 6.1129 4.6826 H 0 0 0 0 0 0 3.1731 6.1435 4.8434 H 0 0 0 0 0 0 2.2698 4.8951 7.1038 H 0 0 0 0 0 0 2.4377 5.1541 9.5695 H 0 0 0 0 0 0 4.4584 6.2076 10.5763 H 0 0 0 0 0 0 6.3065 7.0026 9.1056 H 0 0 0 0 0 0 3.6392 6.1192 -0.1291 H 0 0 0 0 0 0 1.0576 3.2239 0.0603 H 0 0 0 0 0 0 -1.0719 1.9757 0.2540 H 0 0 0 0 0 0 -1.0543 -0.5105 0.3163 H 0 0 0 0 0 0 1.0575 -1.7424 0.1642 H 0 0 0 0 0 0 4.6560 -2.2973 0.1971 H 0 0 0 0 0 0 3.2134 -2.1972 1.1993 H 0 0 0 0 0 0 3.0816 -2.5784 -0.5349 H 0 0 0 0 0 0 3.7082 0.5300 -1.7042 H 0 0 0 0 0 0 4.0367 0.4783 -3.4307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01130666 > 4_S_6_3_21_5 > 5.46286 > 9.34818e-05 > 1 > 4_S_6_3_21_5 > 4_S_6_3_21_5 > ZINC01130666-1263 $$$$ ZINC01130928 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.0066 1.5700 0.2843 C 0 0 0 0 0 0 -2.5067 1.4255 0.1297 C 0 0 0 0 0 0 -1.9475 0.1620 -0.1642 C 0 0 0 0 0 0 -0.5517 0.0113 -0.3083 C 0 0 0 0 0 0 0.3050 1.1206 -0.1594 C 0 0 0 0 0 0 -0.2789 2.3860 0.1392 C 0 0 0 0 0 0 -1.6678 2.5490 0.2852 C 0 0 0 0 0 0 0.8079 3.2375 0.2195 N 0 0 0 0 0 0 1.9044 2.5039 -0.0158 C 0 0 0 0 0 0 1.6830 1.2135 -0.2537 N 0 0 0 0 0 0 0.8252 4.2238 0.4139 H 0 0 0 0 0 0 3.4848 3.2666 0.0063 S 0 0 0 0 0 0 4.5121 1.8023 -0.3682 C 0 0 0 0 0 0 6.0155 2.0692 -0.4381 C 0 0 0 0 0 0 6.7735 1.1348 -0.6850 O 0 0 0 0 0 0 6.4143 3.3321 -0.2208 N 0 0 0 0 0 0 7.7210 3.8643 -0.2222 C 0 0 0 0 0 0 7.8361 5.1722 0.0273 N 0 0 0 0 0 0 9.1821 5.5389 -0.0101 C 0 0 0 0 0 0 9.7126 6.8358 0.2033 C 0 0 0 0 0 0 11.1032 7.0671 0.1354 C 0 0 0 0 0 0 11.9879 6.0093 -0.1463 C 0 0 0 0 0 0 11.4876 4.7123 -0.3621 C 0 0 0 0 0 0 10.1015 4.4844 -0.2940 C 0 0 0 0 0 0 9.2247 2.9742 -0.5212 S 0 0 0 0 0 0 8.7710 7.9860 0.5079 C 0 0 0 0 0 0 -4.2983 1.3852 1.3185 H 0 0 0 0 0 0 -4.3354 2.5721 0.0078 H 0 0 0 0 0 0 -4.5337 0.8584 -0.3523 H 0 0 0 0 0 0 -2.5888 -0.7012 -0.2803 H 0 0 0 0 0 0 -0.1241 -0.9532 -0.5333 H 0 0 0 0 0 0 -2.0851 3.5178 0.5133 H 0 0 0 0 0 0 4.3366 1.0393 0.3910 H 0 0 0 0 0 0 4.1965 1.3791 -1.3224 H 0 0 0 0 0 0 5.6729 3.9891 -0.0301 H 0 0 0 0 0 0 11.4983 8.0598 0.2996 H 0 0 0 0 0 0 13.0525 6.1957 -0.1964 H 0 0 0 0 0 0 12.1560 3.8916 -0.5792 H 0 0 0 0 0 0 8.2039 7.7758 1.4153 H 0 0 0 0 0 0 9.3080 8.9238 0.6496 H 0 0 0 0 0 0 8.0629 8.1176 -0.3110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01130928 > -45.1528 > 0.000161389 > 1 > ZINC01130928-1264 $$$$ ZINC01130928 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.2184 -1.0724 0.3960 C 0 0 0 0 0 0 -1.1340 -0.0389 0.1588 C 0 0 0 0 0 0 -0.0355 -0.3671 -0.6669 C 0 0 0 0 0 0 1.0030 0.5549 -0.9189 C 0 0 0 0 0 0 0.8881 1.8011 -0.3125 C 0 0 0 0 0 0 -0.2042 2.1329 0.5159 C 0 0 0 0 0 0 -1.2337 1.2312 0.7716 C 0 0 0 0 0 0 1.1716 3.9067 0.4185 C 0 0 0 0 0 0 1.7107 2.9216 -0.3420 N 0 0 0 0 0 0 2.6138 3.0329 -0.8183 H 0 0 0 0 0 0 1.8354 5.5150 0.7143 S 0 0 0 0 0 0 2.9144 5.9593 -0.6853 C 0 0 0 0 0 0 4.1562 5.0754 -0.7896 C 0 0 0 0 0 0 4.0127 3.9189 -1.1916 O 0 0 0 0 0 0 5.3175 5.6127 -0.3903 N 0 0 0 0 0 0 6.6008 5.0236 -0.3836 C 0 0 0 0 0 0 7.5949 5.7784 0.0854 N 0 0 0 0 0 0 8.7946 5.0649 0.0259 C 0 0 0 0 0 0 10.0733 5.5213 0.4291 C 0 0 0 0 0 0 11.2062 4.6877 0.3126 C 0 0 0 0 0 0 11.0810 3.3860 -0.2072 C 0 0 0 0 0 0 9.8228 2.9073 -0.6147 C 0 0 0 0 0 0 8.6947 3.7395 -0.4975 C 0 0 0 0 0 0 7.0222 3.3910 -0.9284 S 0 0 0 0 0 0 10.2256 6.9229 0.9907 C 0 0 0 0 0 0 -1.9351 -1.7398 1.2109 H 0 0 0 0 0 0 -3.1678 -0.6024 0.6550 H 0 0 0 0 0 0 -2.3832 -1.6777 -0.4965 H 0 0 0 0 0 0 0.0143 -1.3512 -1.1182 H 0 0 0 0 0 0 1.8379 0.2870 -1.5531 H 0 0 0 0 0 0 -2.0754 1.4721 1.4068 H 0 0 0 0 0 0 2.3453 5.8833 -1.6127 H 0 0 0 0 0 0 3.2041 7.0062 -0.5854 H 0 0 0 0 0 0 5.3012 6.5627 -0.0521 H 0 0 0 0 0 0 12.1793 5.0443 0.6215 H 0 0 0 0 0 0 11.9570 2.7559 -0.2933 H 0 0 0 0 0 0 9.7217 1.9093 -1.0162 H 0 0 0 0 0 0 9.6090 7.0406 1.8823 H 0 0 0 0 0 0 11.2591 7.1413 1.2605 H 0 0 0 0 0 0 9.9033 7.6602 0.2547 H 0 0 0 0 0 0 0.0120 3.4403 0.9507 N 0 3 0 0 0 0 -0.5756 3.9871 1.5667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 41 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01130928 > -20.3399 > 9.37477e-05 > 1 > ZINC01130928-1265 $$$$ ZINC01132311 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5502 0.3278 1.9248 C 0 0 0 0 0 0 -0.3588 0.5220 1.0012 C 0 0 0 0 0 0 0.5121 1.6088 1.2283 C 0 0 0 0 0 0 1.6241 1.8176 0.3927 C 0 0 0 0 0 0 1.8734 0.9360 -0.6736 C 0 0 0 0 0 0 1.0106 -0.1510 -0.9074 C 0 0 0 0 0 0 -0.1186 -0.3643 -0.0792 C 0 0 0 0 0 0 -1.0149 -1.4553 -0.2533 N 0 0 0 0 0 0 -1.2151 -2.2592 -1.3132 C 0 0 0 0 0 0 -0.6125 -2.1610 -2.3795 O 0 0 0 0 0 0 -2.2868 -3.3491 -1.1658 C 0 0 1 0 0 0 -3.0558 -3.1171 -1.9044 H 0 0 0 0 0 0 -1.7161 -4.7366 -1.4862 C 0 0 0 0 0 0 -2.8255 -5.7912 -1.6115 C 0 0 0 0 0 0 -2.8517 -6.4864 -2.6241 O 0 0 0 0 0 0 -3.6965 -5.9720 -0.5423 N 0 0 0 0 0 0 -3.8389 -5.0548 0.3607 C 0 0 0 0 0 0 -3.1136 -3.3926 0.4505 S 0 0 0 0 0 0 -4.6509 -5.2459 1.4618 N 0 0 0 0 0 0 -5.4069 -6.4555 1.7267 C 0 0 0 0 0 0 -6.2099 -6.3375 3.0032 C 0 0 0 0 0 0 -5.7694 -6.9702 4.1820 C 0 0 0 0 0 0 -6.5080 -6.8413 5.3748 C 0 0 0 0 0 0 -7.6983 -6.0720 5.4023 C 0 0 0 0 0 0 -8.1263 -5.4407 4.2175 C 0 0 0 0 0 0 -7.3900 -5.5691 3.0242 C 0 0 0 0 0 0 -8.4801 -5.8908 6.5219 O 0 0 0 0 0 0 -8.0951 -6.5469 7.7209 C 0 0 0 0 0 0 -1.4718 -0.6215 2.4552 H 0 0 0 0 0 0 -1.6089 1.1218 2.6697 H 0 0 0 0 0 0 -2.4804 0.3378 1.3559 H 0 0 0 0 0 0 0.3334 2.2916 2.0463 H 0 0 0 0 0 0 2.2874 2.6518 0.5710 H 0 0 0 0 0 0 2.7293 1.0895 -1.3146 H 0 0 0 0 0 0 1.2444 -0.8125 -1.7276 H 0 0 0 0 0 0 -1.6319 -1.6339 0.5229 H 0 0 0 0 0 0 -1.1603 -4.7124 -2.4256 H 0 0 0 0 0 0 -1.0067 -5.0521 -0.7204 H 0 0 0 0 0 0 -4.7701 -4.5377 2.1702 H 0 0 0 0 0 0 -6.0815 -6.6551 0.8922 H 0 0 0 0 0 0 -4.7257 -7.3058 1.7900 H 0 0 0 0 0 0 -4.8624 -7.5577 4.1767 H 0 0 0 0 0 0 -6.1390 -7.3427 6.2561 H 0 0 0 0 0 0 -9.0330 -4.8535 4.2273 H 0 0 0 0 0 0 -7.7364 -5.0793 2.1254 H 0 0 0 0 0 0 -8.0750 -7.6302 7.5940 H 0 0 0 0 0 0 -7.1191 -6.2044 8.0669 H 0 0 0 0 0 0 -8.8196 -6.3207 8.5032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01132311 > 11_R_18_9_13_12 > -24.6744 > 9.85308e-05 > 1 > 11_R_18_9_13_12 > 11_R_18_9_13_12 > ZINC01132311-1266 $$$$ ZINC01132314 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1732 -0.2950 -2.1503 C 0 0 0 0 0 0 -0.2841 0.9174 -1.2388 C 0 0 0 0 0 0 0.5425 2.0356 -1.4780 C 0 0 0 0 0 0 0.4676 3.1677 -0.6459 C 0 0 0 0 0 0 -0.4384 3.1889 0.4296 C 0 0 0 0 0 0 -1.2676 2.0786 0.6754 C 0 0 0 0 0 0 -1.1915 0.9317 -0.1504 C 0 0 0 0 0 0 -2.0224 -0.2039 0.0334 N 0 0 0 0 0 0 -2.6408 -0.6533 1.1397 C 0 0 0 0 0 0 -2.5948 -0.0996 2.2356 O 0 0 0 0 0 0 -3.4333 -1.9647 1.0040 C 0 0 2 0 0 0 -4.2733 -1.8784 1.6938 H 0 0 0 0 0 0 -2.5977 -3.1824 1.4229 C 0 0 0 0 0 0 -1.4362 -3.4974 0.4604 C 0 0 0 0 0 0 -0.3374 -3.7426 0.9508 O 0 0 0 0 0 0 -1.6757 -3.5463 -0.9102 N 0 0 0 0 0 0 -2.7775 -3.1016 -1.4230 C 0 0 0 0 0 0 -4.1604 -2.2397 -0.6311 S 0 0 0 0 0 0 -3.0320 -3.1935 -2.7764 N 0 0 0 0 0 0 -2.1169 -3.7587 -3.7510 C 0 0 0 0 0 0 -2.5780 -3.4955 -5.1676 C 0 0 0 0 0 0 -3.0062 -4.5579 -5.9874 C 0 0 0 0 0 0 -3.4491 -4.3064 -7.3009 C 0 0 0 0 0 0 -3.4703 -2.9839 -7.8106 C 0 0 0 0 0 0 -3.0409 -1.9294 -6.9806 C 0 0 0 0 0 0 -2.5974 -2.1786 -5.6678 C 0 0 0 0 0 0 -3.8879 -2.6470 -9.0793 O 0 0 0 0 0 0 -4.3048 -3.6910 -9.9467 C 0 0 0 0 0 0 0.0872 -1.1835 -1.5733 H 0 0 0 0 0 0 -1.1165 -0.4781 -2.6650 H 0 0 0 0 0 0 0.5986 -0.1550 -2.9073 H 0 0 0 0 0 0 1.2429 2.0313 -2.3006 H 0 0 0 0 0 0 1.1046 4.0202 -0.8329 H 0 0 0 0 0 0 -0.5008 4.0578 1.0683 H 0 0 0 0 0 0 -1.9615 2.1300 1.5012 H 0 0 0 0 0 0 -2.0778 -0.8241 -0.7586 H 0 0 0 0 0 0 -2.1918 -3.0202 2.4233 H 0 0 0 0 0 0 -3.2325 -4.0655 1.4967 H 0 0 0 0 0 0 -3.9090 -2.8918 -3.1776 H 0 0 0 0 0 0 -1.1222 -3.3296 -3.6175 H 0 0 0 0 0 0 -2.0221 -4.8318 -3.5772 H 0 0 0 0 0 0 -2.9978 -5.5717 -5.6135 H 0 0 0 0 0 0 -3.7681 -5.1467 -7.8980 H 0 0 0 0 0 0 -3.0514 -0.9181 -7.3604 H 0 0 0 0 0 0 -2.2690 -1.3556 -5.0494 H 0 0 0 0 0 0 -3.4993 -4.4037 -10.1289 H 0 0 0 0 0 0 -5.1720 -4.2186 -9.5474 H 0 0 0 0 0 0 -4.5922 -3.2662 -10.9085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01132314 > 11_S_18_9_13_12 > -27.2362 > 5.52902e-05 > 1 > 11_S_18_9_13_12 > 11_S_18_9_13_12 > ZINC01132314-1267 $$$$ ZINC01132594 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3743 4.2794 0.0567 C 0 0 0 0 0 0 2.2716 2.7712 -0.0384 C 0 0 0 0 0 0 1.4362 2.1782 -1.0055 C 0 0 0 0 0 0 1.3414 0.7764 -1.0993 C 0 0 0 0 0 0 2.0908 -0.0512 -0.2286 C 0 0 0 0 0 0 2.9189 0.5508 0.7430 C 0 0 0 0 0 0 3.0132 1.9526 0.8360 C 0 0 0 0 0 0 2.0379 -1.4718 -0.2456 N 0 0 0 0 0 0 1.6009 -2.3035 -1.2089 C 0 0 0 0 0 0 1.1525 -1.9439 -2.2945 O 0 0 0 0 0 0 1.6788 -3.7951 -0.8977 C 0 0 0 0 0 0 3.2547 -4.3015 -0.1437 S 0 0 0 0 0 0 2.9352 -6.0649 0.1065 C 0 0 0 0 0 0 4.0480 -6.6898 0.6651 N 0 0 0 0 0 0 4.8753 -6.1500 0.8574 H 0 0 0 0 0 0 4.1006 -8.0014 0.9654 C 0 0 0 0 0 0 5.1163 -8.4946 1.4467 O 0 0 0 0 0 0 2.8799 -8.7439 0.6695 C 0 0 0 0 0 0 1.8111 -8.1082 0.1348 C 0 0 0 0 0 0 1.8632 -6.7397 -0.1602 N 0 0 0 0 0 0 0.5248 -8.8390 -0.1869 C 0 0 0 0 0 0 -0.5676 -8.9232 1.2581 S 0 0 0 0 0 0 -1.9150 -9.9937 0.8559 C 0 0 0 0 0 0 -2.2591 -10.2714 -0.4838 C 0 0 0 0 0 0 -3.3394 -11.1290 -0.7707 C 0 0 0 0 0 0 -4.0823 -11.7096 0.2779 C 0 0 0 0 0 0 -3.7385 -11.4289 1.6162 C 0 0 0 0 0 0 -2.6589 -10.5711 1.9027 C 0 0 0 0 0 0 -5.2419 -12.6335 -0.0318 C 0 0 0 0 0 0 1.4367 4.7522 -0.2372 H 0 0 0 0 0 0 2.6026 4.5921 1.0760 H 0 0 0 0 0 0 3.1639 4.6444 -0.6004 H 0 0 0 0 0 0 0.8608 2.7941 -1.6814 H 0 0 0 0 0 0 0.6803 0.3614 -1.8451 H 0 0 0 0 0 0 3.4969 -0.0560 1.4244 H 0 0 0 0 0 0 3.6578 2.3960 1.5811 H 0 0 0 0 0 0 2.4402 -1.9308 0.5558 H 0 0 0 0 0 0 0.8560 -4.0563 -0.2316 H 0 0 0 0 0 0 1.5313 -4.3607 -1.8188 H 0 0 0 0 0 0 2.8353 -9.7992 0.8951 H 0 0 0 0 0 0 0.0102 -8.3290 -1.0019 H 0 0 0 0 0 0 0.7519 -9.8498 -0.5279 H 0 0 0 0 0 0 -1.7110 -9.8307 -1.3011 H 0 0 0 0 0 0 -3.5955 -11.3364 -1.7997 H 0 0 0 0 0 0 -4.2992 -11.8682 2.4286 H 0 0 0 0 0 0 -2.3982 -10.3565 2.9287 H 0 0 0 0 0 0 -6.0014 -12.5808 0.7489 H 0 0 0 0 0 0 -5.7138 -12.3639 -0.9771 H 0 0 0 0 0 0 -4.8932 -13.6640 -0.1030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01132594 > -40.7277 > 0.000102159 > 1 > ZINC01132594-1268 $$$$ ZINC01132594 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4126 2.6561 -2.3847 C 0 0 0 0 0 0 1.6650 1.3400 -1.6789 C 0 0 0 0 0 0 1.4448 1.2271 -0.2919 C 0 0 0 0 0 0 1.6769 0.0046 0.3673 C 0 0 0 0 0 0 2.1390 -1.1215 -0.3558 C 0 0 0 0 0 0 2.3450 -1.0037 -1.7470 C 0 0 0 0 0 0 2.1128 0.2192 -2.4054 C 0 0 0 0 0 0 2.3797 -2.3941 0.2301 N 0 0 0 0 0 0 2.5593 -2.7287 1.5209 C 0 0 0 0 0 0 2.5392 -1.9337 2.4576 O 0 0 0 0 0 0 2.7935 -4.2102 1.8099 C 0 0 0 0 0 0 3.7528 -5.0758 0.5260 S 0 0 0 0 0 0 3.7216 -6.7676 1.1684 C 0 0 0 0 0 0 4.4498 -7.6049 0.3414 N 0 0 0 0 0 0 4.5505 -8.9455 0.6606 C 0 0 0 0 0 0 3.9435 -9.4286 1.7616 C 0 0 0 0 0 0 3.1741 -8.5218 2.6206 C 0 0 0 0 0 0 3.1118 -7.1708 2.2431 N 0 0 0 0 0 0 2.6080 -8.9363 3.6292 O 0 0 0 0 0 0 5.3706 -9.8046 -0.2885 C 0 0 0 0 0 0 6.0870 -8.8840 -1.6915 S 0 0 0 0 0 0 7.2055 -9.9630 -2.5344 C 0 0 0 0 0 0 7.1363 -11.3634 -2.3771 C 0 0 0 0 0 0 8.0422 -12.1953 -3.0640 C 0 0 0 0 0 0 9.0180 -11.6334 -3.9127 C 0 0 0 0 0 0 9.0844 -10.2339 -4.0705 C 0 0 0 0 0 0 8.1783 -9.4023 -3.3842 C 0 0 0 0 0 0 9.9936 -12.5288 -4.6483 C 0 0 0 0 0 0 0.3759 2.7117 -2.7172 H 0 0 0 0 0 0 1.6056 3.4975 -1.7184 H 0 0 0 0 0 0 2.0599 2.7627 -3.2556 H 0 0 0 0 0 0 1.0940 2.0764 0.2764 H 0 0 0 0 0 0 1.4854 -0.0446 1.4286 H 0 0 0 0 0 0 2.6892 -1.8493 -2.3240 H 0 0 0 0 0 0 2.2799 0.2920 -3.4703 H 0 0 0 0 0 0 2.4972 -3.1592 -0.4155 H 0 0 0 0 0 0 3.3125 -4.3106 2.7639 H 0 0 0 0 0 0 1.8237 -4.6948 1.9250 H 0 0 0 0 0 0 4.0165 -10.4743 2.0214 H 0 0 0 0 0 0 4.9383 -7.3035 -0.4946 H 0 0 0 0 0 0 6.1794 -10.2718 0.2752 H 0 0 0 0 0 0 4.7354 -10.6034 -0.6730 H 0 0 0 0 0 0 6.3934 -11.8167 -1.7405 H 0 0 0 0 0 0 7.9830 -13.2667 -2.9371 H 0 0 0 0 0 0 9.8287 -9.7915 -4.7169 H 0 0 0 0 0 0 8.2323 -8.3308 -3.5086 H 0 0 0 0 0 0 9.5450 -13.4983 -4.8669 H 0 0 0 0 0 0 10.2981 -12.0797 -5.5941 H 0 0 0 0 0 0 10.8854 -12.6914 -4.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01132594 > -24.8572 > 0.000102284 > 1 > ZINC01132594-1269 $$$$ ZINC01132793 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.9788 -7.2296 -0.7500 C 0 0 0 0 0 0 0.4848 -6.3991 0.2904 O 0 0 0 0 0 0 0.1061 -5.1137 -0.0282 C 0 0 0 0 0 0 -0.4026 -4.3214 1.0196 C 0 0 0 0 0 0 -0.8131 -2.9951 0.7883 C 0 0 0 0 0 0 -0.7086 -2.4357 -0.5024 C 0 0 0 0 0 0 -0.2151 -3.2262 -1.5598 C 0 0 0 0 0 0 0.1940 -4.5535 -1.3268 C 0 0 0 0 0 0 -1.1095 -1.1195 -0.7434 N 0 0 0 0 0 0 -0.2881 -0.1562 -0.4700 C 0 0 0 0 0 0 0.9892 -0.3583 0.0327 N 0 0 0 0 0 0 1.7661 0.6986 0.2715 C 0 0 0 0 0 0 2.9267 0.6074 0.6602 O 0 0 0 0 0 0 1.0951 2.0403 0.0087 C 0 0 2 0 0 0 0.9508 2.5081 0.9836 H 0 0 0 0 0 0 -0.5225 1.6255 -0.6705 S 0 0 0 0 0 0 1.9271 2.9387 -0.9346 C 0 0 0 0 0 0 1.6074 4.4239 -0.7724 C 0 0 0 0 0 0 1.4587 4.8910 0.3537 O 0 0 0 0 0 0 1.4990 5.1332 -1.9102 N 0 0 0 0 0 0 1.2111 6.5151 -2.0806 C 0 0 0 0 0 0 0.7326 6.9253 -3.3441 C 0 0 0 0 0 0 0.4428 8.2811 -3.5928 C 0 0 0 0 0 0 0.6374 9.2408 -2.5830 C 0 0 0 0 0 0 1.1260 8.8449 -1.3250 C 0 0 0 0 0 0 1.4166 7.4899 -1.0731 C 0 0 0 0 0 0 0.2470 11.0710 -2.9222 Br 0 0 0 0 0 0 1.2251 -8.2096 -0.3414 H 0 0 0 0 0 0 0.2318 -7.3768 -1.5313 H 0 0 0 0 0 0 1.8880 -6.8185 -1.1906 H 0 0 0 0 0 0 -0.4829 -4.7410 2.0116 H 0 0 0 0 0 0 -1.2095 -2.4106 1.6062 H 0 0 0 0 0 0 -0.1487 -2.8158 -2.5571 H 0 0 0 0 0 0 0.5685 -5.1223 -2.1636 H 0 0 0 0 0 0 1.3335 -1.2919 0.1932 H 0 0 0 0 0 0 2.9907 2.8322 -0.7153 H 0 0 0 0 0 0 1.7959 2.6214 -1.9693 H 0 0 0 0 0 0 1.5807 4.6010 -2.7612 H 0 0 0 0 0 0 0.5746 6.2054 -4.1337 H 0 0 0 0 0 0 0.0704 8.5894 -4.5586 H 0 0 0 0 0 0 1.2808 9.5831 -0.5520 H 0 0 0 0 0 0 1.8031 7.2251 -0.1002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01132793 > 14_R_16_12_17_15 > -23.8708 > 9.88548e-05 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC01132793-1270 $$$$ ZINC01133773 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.5175 3.1901 -1.5084 C 0 0 0 0 0 0 -0.8658 3.2946 -0.8410 C 0 0 0 0 0 0 -1.7161 4.3276 -1.6006 C 0 0 0 0 0 0 -0.7289 3.7407 0.6268 C 0 0 0 0 0 0 -1.5581 1.9969 -0.9485 N 0 0 1 0 0 0 -1.2367 0.5885 0.0023 S 0 0 0 0 0 0 -1.9519 -0.5150 -0.6521 O 0 0 0 0 0 0 0.2103 0.5120 0.2503 O 0 0 0 0 0 0 -2.0838 0.9293 1.5441 C 0 0 0 0 0 0 -1.3717 0.9105 2.7580 C 0 0 0 0 0 0 -2.0386 1.2077 3.9631 C 0 0 0 0 0 0 -3.4128 1.5345 3.9585 C 0 0 0 0 0 0 -4.1224 1.5353 2.7316 C 0 0 0 0 0 0 -3.4566 1.2368 1.5263 C 0 0 0 0 0 0 -4.0199 1.8097 5.2121 N 0 0 0 0 0 0 -5.1464 2.4933 5.4863 C 0 0 0 0 0 0 -5.8587 3.0184 4.6342 O 0 0 0 0 0 0 -5.5469 2.6234 6.9638 C 0 0 0 0 0 0 -4.4376 2.2201 7.9307 C 0 0 0 0 0 0 -4.3903 0.9085 8.4519 C 0 0 0 0 0 0 -3.3589 0.5358 9.3360 C 0 0 0 0 0 0 -2.3736 1.4708 9.7061 C 0 0 0 0 0 0 -2.4203 2.7807 9.1925 C 0 0 0 0 0 0 -3.4504 3.1565 8.3083 C 0 0 0 0 0 0 -1.1099 1.0114 10.7852 Cl 0 0 0 0 0 0 0.4386 2.8396 -2.5382 H 0 0 0 0 0 0 1.0223 4.1565 -1.5292 H 0 0 0 0 0 0 1.1756 2.4996 -0.9813 H 0 0 0 0 0 0 -2.7105 4.4312 -1.1644 H 0 0 0 0 0 0 -1.2508 5.3141 -1.5817 H 0 0 0 0 0 0 -1.8411 4.0511 -2.6487 H 0 0 0 0 0 0 -0.0835 3.0708 1.1955 H 0 0 0 0 0 0 -0.2825 4.7336 0.6930 H 0 0 0 0 0 0 -1.6954 3.7882 1.1298 H 0 0 0 0 0 0 -2.5108 2.0198 -1.3051 H 0 0 0 0 0 0 -0.3179 0.6714 2.7553 H 0 0 0 0 0 0 -1.4802 1.1905 4.8882 H 0 0 0 0 0 0 -5.1795 1.7539 2.6923 H 0 0 0 0 0 0 -3.9923 1.2348 0.5890 H 0 0 0 0 0 0 -3.5112 1.5133 6.0327 H 0 0 0 0 0 0 -5.8402 3.6560 7.1571 H 0 0 0 0 0 0 -6.4338 2.0135 7.1383 H 0 0 0 0 0 0 -5.1428 0.1818 8.1785 H 0 0 0 0 0 0 -3.3224 -0.4676 9.7352 H 0 0 0 0 0 0 -1.6649 3.4971 9.4813 H 0 0 0 0 0 0 -3.4773 4.1660 7.9218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC01133773 > -1.81775 > 8.9713e-05 > 1 > 5_S_6_2_35 > 5_S_6_2_35 > ZINC01133773-1271 $$$$ ZINC01133856 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4034 7.2841 -5.3768 C 0 0 0 0 0 0 1.2156 6.6531 -4.2647 C 0 0 0 0 0 0 1.0552 7.0899 -2.9345 C 0 0 0 0 0 0 1.8085 6.5010 -1.9012 C 0 0 0 0 0 0 2.7231 5.4640 -2.1866 C 0 0 0 0 0 0 2.8905 5.0386 -3.5208 C 0 0 0 0 0 0 2.1366 5.6265 -4.5548 C 0 0 0 0 0 0 3.4447 4.8766 -1.2165 N 0 0 0 0 0 0 2.9729 4.4918 0.3948 S 0 0 0 0 0 0 2.8160 5.7748 1.0955 O 0 0 0 0 0 0 3.9472 3.4851 0.8375 O 0 0 0 0 0 0 1.3753 3.7147 0.1803 C 0 0 0 0 0 0 1.3073 2.3649 -0.2049 C 0 0 0 0 0 0 0.0512 1.7610 -0.4010 C 0 0 0 0 0 0 -1.1355 2.5141 -0.2184 C 0 0 0 0 0 0 -1.0642 3.8699 0.1788 C 0 0 0 0 0 0 0.2039 4.4674 0.3783 C 0 0 0 0 0 0 -2.2618 4.5367 0.3497 O 0 0 0 0 0 0 -2.2185 5.9163 0.6883 C 0 0 0 0 0 0 -2.4439 1.9936 -0.3928 N 0 0 0 0 0 0 -2.8555 0.8140 -0.8819 C 0 0 0 0 0 0 -2.1221 -0.0402 -1.3752 O 0 0 0 0 0 0 -4.3472 0.6277 -0.8872 C 0 0 0 0 0 0 -5.1549 1.1443 0.1551 C 0 0 0 0 0 0 -6.5504 0.9456 0.1389 C 0 0 0 0 0 0 -7.1496 0.2231 -0.9094 C 0 0 0 0 0 0 -6.3529 -0.3075 -1.9405 C 0 0 0 0 0 0 -4.9575 -0.1105 -1.9263 C 0 0 0 0 0 0 -8.4896 0.0350 -0.9224 F 0 0 0 0 0 0 0.9532 7.2681 -6.3184 H 0 0 0 0 0 0 -0.5313 6.7404 -5.5155 H 0 0 0 0 0 0 0.1660 8.3229 -5.1455 H 0 0 0 0 0 0 0.3596 7.8827 -2.7005 H 0 0 0 0 0 0 1.6852 6.8654 -0.8921 H 0 0 0 0 0 0 3.5890 4.2515 -3.7647 H 0 0 0 0 0 0 2.2693 5.2848 -5.5712 H 0 0 0 0 0 0 4.2301 4.3252 -1.5198 H 0 0 0 0 0 0 2.2180 1.8011 -0.3468 H 0 0 0 0 0 0 0.0281 0.7211 -0.6895 H 0 0 0 0 0 0 0.3125 5.4979 0.6782 H 0 0 0 0 0 0 -3.2354 6.3023 0.7589 H 0 0 0 0 0 0 -1.7389 6.0752 1.6552 H 0 0 0 0 0 0 -1.6979 6.4986 -0.0735 H 0 0 0 0 0 0 -3.1777 2.6347 -0.1322 H 0 0 0 0 0 0 -4.7147 1.6840 0.9812 H 0 0 0 0 0 0 -7.1670 1.3398 0.9333 H 0 0 0 0 0 0 -6.8151 -0.8689 -2.7390 H 0 0 0 0 0 0 -4.3505 -0.5283 -2.7178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01133856 > -19.7377 > 6.16038e-05 > 1 > ZINC01133856-1272 $$$$ ZINC01133980 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.4841 8.7534 -7.4580 C 0 0 0 0 0 0 -11.4966 7.8921 -6.6689 C 0 0 0 0 0 0 -10.1996 8.4510 -6.8166 O 0 0 0 0 0 0 -9.1404 7.8174 -6.2044 C 0 0 0 0 0 0 -7.8628 8.3755 -6.4064 C 0 0 0 0 0 0 -6.7202 7.7984 -5.8205 C 0 0 0 0 0 0 -6.8419 6.6411 -5.0213 C 0 0 0 0 0 0 -8.1196 6.0806 -4.8067 C 0 0 0 0 0 0 -9.2603 6.6606 -5.3947 C 0 0 0 0 0 0 -5.6943 6.0582 -4.4033 N 0 0 0 0 0 0 -5.5762 6.0644 -3.0040 C 0 0 0 0 0 0 -4.4624 5.4336 -2.5987 C 0 0 0 0 0 0 -3.5138 4.7980 -3.9304 S 0 0 0 0 0 0 -4.6889 5.4127 -5.0751 C 0 0 0 0 0 0 -4.5161 5.1628 -6.7167 S 0 0 0 0 0 0 -3.9687 5.2355 -1.2310 C 0 0 0 0 0 0 -4.5356 5.6508 -0.2208 O 0 0 0 0 0 0 -2.8186 4.5509 -1.1451 N 0 0 0 0 0 0 -2.1363 4.2478 0.1059 C 0 0 0 0 0 0 -1.0647 3.1811 -0.0536 C 0 0 0 0 0 0 -1.3249 1.9717 -0.7275 C 0 0 0 0 0 0 -0.2984 1.0183 -0.8280 C 0 0 0 0 0 0 0.9454 1.3047 -0.2404 C 0 0 0 0 0 0 1.1992 2.4514 0.4176 N 0 0 0 0 0 0 0.2131 3.3629 0.5129 C 0 0 0 0 0 0 -6.5102 6.6848 -2.1847 N 0 0 0 0 0 0 -12.2196 8.7790 -8.5153 H 0 0 0 0 0 0 -13.4980 8.3622 -7.3746 H 0 0 0 0 0 0 -12.4878 9.7791 -7.0888 H 0 0 0 0 0 0 -11.5167 6.8694 -7.0491 H 0 0 0 0 0 0 -11.7856 7.8734 -5.6170 H 0 0 0 0 0 0 -7.7606 9.2577 -7.0213 H 0 0 0 0 0 0 -5.7523 8.2475 -5.9907 H 0 0 0 0 0 0 -8.2262 5.2010 -4.1879 H 0 0 0 0 0 0 -10.2170 6.1980 -5.2080 H 0 0 0 0 0 0 -2.3773 4.2598 -2.0024 H 0 0 0 0 0 0 -2.8564 3.8998 0.8495 H 0 0 0 0 0 0 -1.6991 5.1669 0.5004 H 0 0 0 0 0 0 -2.2953 1.7756 -1.1602 H 0 0 0 0 0 0 -0.4580 0.0805 -1.3395 H 0 0 0 0 0 0 1.7560 0.5932 -0.2973 H 0 0 0 0 0 0 0.4546 4.2670 1.0525 H 0 0 0 0 0 0 -6.3727 6.7286 -1.1787 H 0 0 0 0 0 0 -7.2797 7.2289 -2.5552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01133980 > 27.7974 > 5.31262e-05 > 1 > ZINC01133980-1273 $$$$ ZINC01134349 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.3329 1.2881 0.2339 C 0 0 0 0 0 0 -4.9250 0.7803 -0.0814 C 0 0 0 0 0 0 -3.9988 1.8120 0.2269 O 0 0 0 0 0 0 -2.6595 1.5733 0.0199 C 0 0 0 0 0 0 -2.1313 0.3563 -0.4865 C 0 0 0 0 0 0 -0.7409 0.1930 -0.6695 C 0 0 0 0 0 0 0.1485 1.2379 -0.3516 C 0 0 0 0 0 0 -0.3957 2.4520 0.1552 C 0 0 0 0 0 0 -1.7779 2.6245 0.3408 C 0 0 0 0 0 0 0.7169 3.2497 0.3599 N 0 0 0 0 0 0 1.7901 2.5337 -0.0035 C 0 0 0 0 0 0 1.5272 1.3064 -0.4460 N 0 0 0 0 0 0 0.7627 4.1903 0.7128 H 0 0 0 0 0 0 3.3933 3.2372 0.1212 S 0 0 0 0 0 0 4.3778 1.7907 -0.4085 C 0 0 0 0 0 0 5.8903 2.0101 -0.4205 C 0 0 0 0 0 0 6.6287 1.0456 -0.6019 O 0 0 0 0 0 0 6.3157 3.2699 -0.2201 N 0 0 0 0 0 0 7.6358 3.7944 -0.1744 C 0 0 0 0 0 0 7.7995 5.0818 0.3777 C 0 0 0 0 0 0 9.0735 5.6792 0.4463 C 0 0 0 0 0 0 10.2127 4.9995 -0.0454 C 0 0 0 0 0 0 10.0448 3.7149 -0.6085 C 0 0 0 0 0 0 8.7715 3.1166 -0.6765 C 0 0 0 0 0 0 11.5780 5.5982 0.0083 C 0 0 0 0 0 0 12.5827 5.0406 -0.4297 O 0 0 0 0 0 0 11.7254 6.9765 0.6436 C 0 0 0 0 0 0 -7.0816 0.5276 0.0124 H 0 0 0 0 0 0 -6.4241 1.5533 1.2873 H 0 0 0 0 0 0 -6.5684 2.1739 -0.3563 H 0 0 0 0 0 0 -4.8595 0.5126 -1.1372 H 0 0 0 0 0 0 -4.7147 -0.1104 0.5127 H 0 0 0 0 0 0 -2.7746 -0.4718 -0.7437 H 0 0 0 0 0 0 -0.3434 -0.7330 -1.0543 H 0 0 0 0 0 0 -2.1767 3.5499 0.7256 H 0 0 0 0 0 0 4.1597 0.9503 0.2516 H 0 0 0 0 0 0 4.0703 1.4944 -1.4118 H 0 0 0 0 0 0 5.5664 3.9186 -0.0282 H 0 0 0 0 0 0 6.9466 5.6232 0.7609 H 0 0 0 0 0 0 9.1549 6.6640 0.8813 H 0 0 0 0 0 0 10.8990 3.1766 -0.9962 H 0 0 0 0 0 0 8.6939 2.1378 -1.1258 H 0 0 0 0 0 0 11.1439 7.7133 0.0907 H 0 0 0 0 0 0 11.3867 6.9554 1.6789 H 0 0 0 0 0 0 12.7709 7.2838 0.6305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01134349 > -32.182 > 0.000118984 > 1 > ZINC01134349-1274 $$$$ ZINC01134349 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3133 -1.5365 0.1654 C 0 0 0 0 0 0 -2.9879 -0.8817 0.5579 C 0 0 0 0 0 0 -2.7790 0.2452 -0.2838 O 0 0 0 0 0 0 -1.6402 0.9989 -0.1177 C 0 0 0 0 0 0 -0.6409 0.7292 0.8542 C 0 0 0 0 0 0 0.5107 1.5370 0.9817 C 0 0 0 0 0 0 0.6175 2.6125 0.1075 C 0 0 0 0 0 0 -0.3676 2.8875 -0.8618 C 0 0 0 0 0 0 -1.5044 2.0971 -0.9937 C 0 0 0 0 0 0 1.2526 4.4345 -1.0460 C 0 0 0 0 0 0 1.5965 3.5883 -0.0431 N 0 0 0 0 0 0 2.4801 3.6868 0.4725 H 0 0 0 0 0 0 2.1670 5.8250 -1.6352 S 0 0 0 0 0 0 3.2364 6.4258 -0.2871 C 0 0 0 0 0 0 4.3085 5.4173 0.1218 C 0 0 0 0 0 0 3.9604 4.4368 0.7833 O 0 0 0 0 0 0 5.5556 5.6368 -0.3259 N 0 0 0 0 0 0 6.7275 4.8647 -0.0991 C 0 0 0 0 0 0 7.7892 5.0049 -1.0174 C 0 0 0 0 0 0 8.9869 4.2824 -0.8467 C 0 0 0 0 0 0 9.1487 3.4105 0.2554 C 0 0 0 0 0 0 8.0895 3.2835 1.1812 C 0 0 0 0 0 0 6.8927 4.0057 1.0129 C 0 0 0 0 0 0 10.3984 2.6232 0.4704 C 0 0 0 0 0 0 10.5426 1.8281 1.3967 O 0 0 0 0 0 0 11.5458 2.8224 -0.5135 C 0 0 0 0 0 0 -4.5176 -2.4092 0.7861 H 0 0 0 0 0 0 -5.1450 -0.8414 0.2839 H 0 0 0 0 0 0 -4.2967 -1.8640 -0.8745 H 0 0 0 0 0 0 -2.1766 -1.6020 0.4413 H 0 0 0 0 0 0 -3.0283 -0.5753 1.6044 H 0 0 0 0 0 0 -0.7389 -0.1117 1.5272 H 0 0 0 0 0 0 1.2616 1.3133 1.7280 H 0 0 0 0 0 0 -2.2743 2.2859 -1.7286 H 0 0 0 0 0 0 3.7001 7.3634 -0.5964 H 0 0 0 0 0 0 2.6187 6.6583 0.5812 H 0 0 0 0 0 0 5.6763 6.4275 -0.9409 H 0 0 0 0 0 0 7.6976 5.6632 -1.8695 H 0 0 0 0 0 0 9.7741 4.4111 -1.5752 H 0 0 0 0 0 0 8.1960 2.6299 2.0368 H 0 0 0 0 0 0 6.1225 3.8900 1.7603 H 0 0 0 0 0 0 11.2427 2.5266 -1.5173 H 0 0 0 0 0 0 11.8600 3.8655 -0.5262 H 0 0 0 0 0 0 12.3996 2.2117 -0.2197 H 0 0 0 0 0 0 0.0643 4.0183 -1.5565 N 0 3 0 0 0 0 -0.4033 4.4816 -2.3253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 45 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01134349 > -6.49744 > 6.64013e-05 > 1 > ZINC01134349-1275 $$$$ ZINC01134478 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -10.4344 -0.5789 -1.6963 C 0 0 0 0 0 0 -9.0664 -0.2031 -1.1103 C 0 0 0 0 0 0 -8.8411 1.3141 -1.0831 C 0 0 0 0 0 0 -8.9380 -0.7364 0.2482 N 0 0 2 0 0 0 -8.0917 -2.2099 0.4970 S 0 0 0 0 0 0 -8.5212 -3.1398 -0.5573 O 0 0 0 0 0 0 -8.2500 -2.5476 1.9173 O 0 0 0 0 0 0 -6.3884 -1.7440 0.1969 C 0 0 0 0 0 0 -5.8518 -0.6254 0.8593 C 0 0 0 0 0 0 -4.5202 -0.2399 0.6083 C 0 0 0 0 0 0 -3.7204 -0.9611 -0.3032 C 0 0 0 0 0 0 -4.2758 -2.0848 -0.9687 C 0 0 0 0 0 0 -5.6081 -2.4726 -0.7197 C 0 0 0 0 0 0 -2.4318 -0.5121 -0.4862 O 0 0 0 0 0 0 -1.5941 -1.2195 -1.4020 C 0 0 0 0 0 0 -0.2134 -0.5607 -1.4571 C 0 0 0 0 0 0 0.6242 -0.9880 -2.2483 O 0 0 0 0 0 0 -0.0234 0.4695 -0.6149 N 0 0 0 0 0 0 1.1143 1.2989 -0.4110 C 0 0 0 0 0 0 2.4005 1.0206 -0.9341 C 0 0 0 0 0 0 3.4763 1.8915 -0.6746 C 0 0 0 0 0 0 3.2851 3.0440 0.1106 C 0 0 0 0 0 0 2.0100 3.3257 0.6420 C 0 0 0 0 0 0 0.9352 2.4534 0.3816 C 0 0 0 0 0 0 1.7158 4.7578 1.6388 S 0 0 0 0 0 0 3.2672 5.6864 1.7849 C 0 0 0 0 0 0 -11.2543 -0.1558 -1.1150 H 0 0 0 0 0 0 -10.5338 -0.2149 -2.7195 H 0 0 0 0 0 0 -10.5683 -1.6615 -1.7250 H 0 0 0 0 0 0 -8.2902 -0.6489 -1.7357 H 0 0 0 0 0 0 -7.8559 1.5584 -0.6839 H 0 0 0 0 0 0 -8.9003 1.7372 -2.0865 H 0 0 0 0 0 0 -9.5848 1.8198 -0.4662 H 0 0 0 0 0 0 -9.8279 -0.7855 0.7412 H 0 0 0 0 0 0 -6.4687 -0.0746 1.5545 H 0 0 0 0 0 0 -4.1092 0.6179 1.1205 H 0 0 0 0 0 0 -3.7050 -2.6677 -1.6756 H 0 0 0 0 0 0 -6.0370 -3.3253 -1.2262 H 0 0 0 0 0 0 -2.0232 -1.2079 -2.4051 H 0 0 0 0 0 0 -1.4693 -2.2572 -1.0890 H 0 0 0 0 0 0 -0.8488 0.6891 -0.0755 H 0 0 0 0 0 0 2.5925 0.1433 -1.5333 H 0 0 0 0 0 0 4.4530 1.6708 -1.0798 H 0 0 0 0 0 0 4.1253 3.6945 0.2948 H 0 0 0 0 0 0 -0.0341 2.6859 0.7974 H 0 0 0 0 0 0 3.6211 6.0010 0.8030 H 0 0 0 0 0 0 3.1110 6.5776 2.3928 H 0 0 0 0 0 0 4.0359 5.0786 2.2624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01134478 > -2.64169 > 0.000152965 > 1 > 4_R_5_2_34 > 4_R_5_2_34 > ZINC01134478-1276 $$$$ ZINC01136174 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.2757 12.9193 2.4946 C 0 0 0 0 0 0 -1.8652 12.5154 2.0495 C 0 0 0 0 0 0 -1.7330 11.0495 2.0257 N 0 0 0 0 0 0 -1.3523 10.3789 3.2801 C 0 0 0 0 0 0 0.1534 10.5015 3.5591 C 0 0 0 0 0 0 -1.8950 10.1575 0.5444 S 0 0 0 0 0 0 -2.5562 11.0247 -0.4401 O 0 0 0 0 0 0 -2.4948 8.8606 0.8950 O 0 0 0 0 0 0 -0.1882 9.8542 0.0388 C 0 0 0 0 0 0 0.3308 8.5684 0.3005 C 0 0 0 0 0 0 1.6545 8.2257 -0.0549 C 0 0 0 0 0 0 2.4692 9.2001 -0.6860 C 0 0 0 0 0 0 1.9498 10.4834 -0.9462 C 0 0 0 0 0 0 0.6302 10.8250 -0.5903 C 0 0 0 0 0 0 0.1005 12.4304 -0.9454 Cl 0 0 0 0 0 0 4.0888 8.8667 -1.1936 Cl 0 0 0 0 0 0 2.1696 6.8573 0.2867 C 0 0 0 0 0 0 3.2166 6.7234 0.9142 O 0 0 0 0 0 0 1.3780 5.8502 -0.1240 N 0 0 0 0 0 0 1.5484 4.4468 0.0374 C 0 0 0 0 0 0 0.4114 3.6335 -0.1608 C 0 0 0 0 0 0 0.5027 2.2340 -0.0336 C 0 0 0 0 0 0 1.7342 1.6334 0.2866 C 0 0 0 0 0 0 2.8765 2.4315 0.4758 C 0 0 0 0 0 0 2.7881 3.8326 0.3478 C 0 0 0 0 0 0 4.0660 1.8378 0.7798 O 0 0 0 0 0 0 -4.0288 12.5051 1.8227 H 0 0 0 0 0 0 -3.4968 12.5687 3.5025 H 0 0 0 0 0 0 -3.3888 14.0035 2.4877 H 0 0 0 0 0 0 -1.1175 12.9551 2.7090 H 0 0 0 0 0 0 -1.6782 12.9212 1.0565 H 0 0 0 0 0 0 -1.9221 10.8058 4.1061 H 0 0 0 0 0 0 -1.6373 9.3271 3.2326 H 0 0 0 0 0 0 0.4641 11.5408 3.6632 H 0 0 0 0 0 0 0.4111 9.9925 4.4883 H 0 0 0 0 0 0 0.7506 10.0513 2.7675 H 0 0 0 0 0 0 -0.2939 7.8454 0.8053 H 0 0 0 0 0 0 2.5754 11.2192 -1.4304 H 0 0 0 0 0 0 0.5277 6.1338 -0.5830 H 0 0 0 0 0 0 -0.5453 4.0722 -0.4061 H 0 0 0 0 0 0 -0.3722 1.6180 -0.1811 H 0 0 0 0 0 0 1.8048 0.5595 0.3847 H 0 0 0 0 0 0 3.6826 4.4210 0.4819 H 0 0 0 0 0 0 4.7707 2.4522 0.9192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01136174 > 11.1013 > 9.28465e-05 > 1 > ZINC01136174-1277 $$$$ ZINC01136877 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.0377 9.3316 1.7726 C 0 0 0 0 0 0 3.6446 8.2728 0.7631 C 0 0 0 0 0 0 3.8924 8.4727 -0.6081 C 0 0 0 0 0 0 3.5273 7.4843 -1.5396 C 0 0 0 0 0 0 2.9071 6.2917 -1.1116 C 0 0 0 0 0 0 2.6425 6.0876 0.2657 C 0 0 0 0 0 0 3.0240 7.0842 1.1967 C 0 0 0 0 0 0 2.0323 4.8615 0.6496 N 0 0 0 0 0 0 1.3998 4.5183 1.7849 C 0 0 0 0 0 0 1.2417 5.2602 2.7510 O 0 0 0 0 0 0 0.8434 3.0956 1.8459 C 0 0 0 0 0 0 0.8172 2.2141 0.2435 S 0 0 0 0 0 0 0.0852 0.6971 0.7699 C 0 0 0 0 0 0 -0.1779 0.3856 2.0382 N 0 0 0 0 0 0 -0.7285 -0.8732 1.9996 N 0 0 0 0 0 0 -0.7452 -1.2323 0.7118 C 0 0 0 0 0 0 -0.2582 -0.2693 -0.1037 N 0 0 0 0 0 0 -0.1397 -0.2599 -1.5535 C 0 0 0 0 0 0 -1.2543 -2.5318 0.2789 C 0 0 0 0 0 0 -2.5039 -2.9871 0.7503 C 0 0 0 0 0 0 -3.0106 -4.2343 0.3355 C 0 0 0 0 0 0 -2.2663 -5.0374 -0.5505 C 0 0 0 0 0 0 -1.0148 -4.5923 -1.0191 C 0 0 0 0 0 0 -0.5097 -3.3446 -0.6037 C 0 0 0 0 0 0 -2.7469 -6.2224 -0.9455 N 0 0 0 0 0 0 2.5254 5.2456 -2.1458 C 0 0 0 0 0 0 3.1780 9.9574 2.0135 H 0 0 0 0 0 0 4.3957 8.8716 2.6942 H 0 0 0 0 0 0 4.8314 9.9708 1.3852 H 0 0 0 0 0 0 4.3645 9.3822 -0.9510 H 0 0 0 0 0 0 3.7272 7.6505 -2.5880 H 0 0 0 0 0 0 2.8549 6.9528 2.2547 H 0 0 0 0 0 0 2.0063 4.1437 -0.0582 H 0 0 0 0 0 0 -0.1709 3.1431 2.2443 H 0 0 0 0 0 0 1.4407 2.5292 2.5612 H 0 0 0 0 0 0 0.8611 -0.5818 -1.8413 H 0 0 0 0 0 0 -0.8772 -0.9268 -2.0002 H 0 0 0 0 0 0 -0.3170 0.7437 -1.9401 H 0 0 0 0 0 0 -3.0749 -2.3757 1.4344 H 0 0 0 0 0 0 -3.9707 -4.5637 0.7052 H 0 0 0 0 0 0 -0.4328 -5.2010 -1.6957 H 0 0 0 0 0 0 0.4557 -3.0168 -0.9590 H 0 0 0 0 0 0 -2.1640 -6.8749 -1.4493 H 0 0 0 0 0 0 -3.5654 -6.6174 -0.5048 H 0 0 0 0 0 0 1.4557 5.0382 -2.1018 H 0 0 0 0 0 0 2.7574 5.5823 -3.1565 H 0 0 0 0 0 0 3.0702 4.3179 -1.9690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01136877 > -11.3879 > 7.04956e-05 > 1 > ZINC01136877-1278 $$$$ ZINC01136878 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5318 4.4772 1.2539 C 0 0 0 0 0 0 -4.2402 5.0272 1.0412 O 0 0 0 0 0 0 -3.2268 4.1780 0.6552 C 0 0 0 0 0 0 -1.9541 4.7492 0.4639 C 0 0 0 0 0 0 -0.8588 3.9581 0.0694 C 0 0 0 0 0 0 -1.0192 2.5709 -0.1382 C 0 0 0 0 0 0 -2.2926 1.9939 0.0461 C 0 0 0 0 0 0 -3.3876 2.7870 0.4413 C 0 0 0 0 0 0 0.0039 1.7856 -0.5312 N 0 0 0 0 0 0 1.3638 1.7813 -0.2695 C 0 0 0 0 0 0 2.0175 2.6406 0.4281 N 0 0 0 0 0 0 3.3609 2.3010 0.4634 C 0 0 0 0 0 0 4.2277 2.9243 1.0739 O 0 0 0 0 0 0 3.7359 1.0198 -0.3143 C 0 0 2 0 0 0 4.3876 1.2926 -1.1463 H 0 0 0 0 0 0 2.2000 0.3971 -1.0040 S 0 0 0 0 0 0 4.4031 -0.0246 0.6067 C 0 0 0 0 0 0 5.9223 0.1312 0.6321 C 0 0 0 0 0 0 6.5701 -0.2136 -0.3527 O 0 0 0 0 0 0 6.4498 0.6591 1.7503 N 0 0 0 0 0 0 7.8123 0.9220 2.0537 C 0 0 0 0 0 0 8.0836 1.8975 3.0351 C 0 0 0 0 0 0 9.4097 2.1961 3.4034 C 0 0 0 0 0 0 10.4932 1.5128 2.7993 C 0 0 0 0 0 0 10.2170 0.5303 1.8293 C 0 0 0 0 0 0 8.8925 0.2305 1.4581 C 0 0 0 0 0 0 11.8185 1.7394 3.0985 O 0 0 0 0 0 0 12.1280 2.7440 4.0530 C 0 0 0 0 0 0 -5.5208 3.7292 2.0478 H 0 0 0 0 0 0 -6.2145 5.2703 1.5585 H 0 0 0 0 0 0 -5.9305 4.0317 0.3415 H 0 0 0 0 0 0 -1.8164 5.8086 0.6222 H 0 0 0 0 0 0 0.1034 4.4289 -0.0720 H 0 0 0 0 0 0 -2.4458 0.9355 -0.1046 H 0 0 0 0 0 0 -4.3424 2.3030 0.5750 H 0 0 0 0 0 0 -0.3371 0.9760 -1.0252 H 0 0 0 0 0 0 3.9899 0.0087 1.6159 H 0 0 0 0 0 0 4.1976 -1.0282 0.2332 H 0 0 0 0 0 0 5.7834 0.9945 2.4277 H 0 0 0 0 0 0 7.2762 2.4358 3.5096 H 0 0 0 0 0 0 9.5688 2.9552 4.1533 H 0 0 0 0 0 0 11.0334 -0.0019 1.3638 H 0 0 0 0 0 0 8.7290 -0.5386 0.7179 H 0 0 0 0 0 0 11.7698 3.7230 3.7319 H 0 0 0 0 0 0 11.7077 2.5071 5.0313 H 0 0 0 0 0 0 13.2099 2.8105 4.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01136878 > 14_R_16_12_17_15 > -13.2042 > 0.000108179 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC01136878-1279 $$$$ ZINC01136913 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1838 2.3698 2.6188 C 0 0 0 0 0 0 -0.8575 2.0688 1.5289 C 0 0 0 0 0 0 -0.3201 2.2137 0.1806 N 0 0 0 0 0 0 0.0299 1.2578 -0.7115 C 0 0 0 0 0 0 0.4399 1.7634 -1.8790 N 0 0 0 0 0 0 0.3601 3.1291 -1.7516 N 0 0 0 0 0 0 -0.1006 3.3451 -0.5201 C 0 0 0 0 0 0 -0.4264 4.9442 0.1531 S 0 0 0 0 0 0 0.3216 5.9710 -1.1615 C 0 0 0 0 0 0 0.2877 7.4764 -0.8959 C 0 0 0 0 0 0 0.9677 8.2181 -1.6000 O 0 0 0 0 0 0 -0.4982 7.8884 0.1145 N 0 0 0 0 0 0 -0.7477 9.1973 0.6097 C 0 0 0 0 0 0 -1.3854 9.2984 1.8647 C 0 0 0 0 0 0 -1.6810 10.5582 2.4200 C 0 0 0 0 0 0 -1.3482 11.7351 1.7210 C 0 0 0 0 0 0 -0.7178 11.6428 0.4644 C 0 0 0 0 0 0 -0.4218 10.3833 -0.0916 C 0 0 0 0 0 0 -1.6613 13.0917 2.3173 C 0 0 0 0 0 0 -0.0427 -0.1824 -0.4828 C 0 0 0 0 0 0 0.6288 -0.7792 0.6057 C 0 0 0 0 0 0 0.5418 -2.1688 0.8193 C 0 0 0 0 0 0 -0.2131 -2.9709 -0.0587 C 0 0 0 0 0 0 -0.8783 -2.3819 -1.1517 C 0 0 0 0 0 0 -0.7900 -0.9922 -1.3638 C 0 0 0 0 0 0 -0.2966 -4.2911 0.1442 N 0 0 0 0 0 0 -0.2460 2.2299 3.6111 H 0 0 0 0 0 0 1.0523 1.7168 2.5421 H 0 0 0 0 0 0 0.5388 3.3990 2.5600 H 0 0 0 0 0 0 -1.7118 2.7388 1.6326 H 0 0 0 0 0 0 -1.2518 1.0599 1.6519 H 0 0 0 0 0 0 1.3618 5.6728 -1.2988 H 0 0 0 0 0 0 -0.1913 5.7819 -2.1051 H 0 0 0 0 0 0 -0.9351 7.1302 0.6176 H 0 0 0 0 0 0 -1.6498 8.4092 2.4178 H 0 0 0 0 0 0 -2.1637 10.6160 3.3848 H 0 0 0 0 0 0 -0.4578 12.5370 -0.0833 H 0 0 0 0 0 0 0.0511 10.3559 -1.0615 H 0 0 0 0 0 0 -2.5345 13.0405 2.9682 H 0 0 0 0 0 0 -0.8147 13.4484 2.9044 H 0 0 0 0 0 0 -1.8685 13.8218 1.5344 H 0 0 0 0 0 0 1.2207 -0.1746 1.2748 H 0 0 0 0 0 0 1.0607 -2.6093 1.6582 H 0 0 0 0 0 0 -1.4580 -2.9850 -1.8353 H 0 0 0 0 0 0 -1.2960 -0.5431 -2.2065 H 0 0 0 0 0 0 -0.6985 -4.8931 -0.5601 H 0 0 0 0 0 0 0.3012 -4.7473 0.8181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01136913 > -0.178689 > 4.72088e-05 > 1 > ZINC01136913-1280 $$$$ ZINC01137110 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.2970 2.0792 -3.0060 C 0 0 0 0 0 0 -1.4045 2.1753 -1.9410 C 0 0 0 0 0 0 -2.7768 2.1499 -2.6362 C 0 0 0 0 0 0 -1.2738 3.4828 -1.1382 C 0 0 0 0 0 0 -1.3393 0.9927 -1.0620 N 0 0 1 0 0 0 -0.1868 0.7173 0.1977 S 0 0 0 0 0 0 -0.3208 -0.6992 0.5640 O 0 0 0 0 0 0 1.1076 1.2727 -0.2222 O 0 0 0 0 0 0 -0.8348 1.6794 1.5638 C 0 0 0 0 0 0 -0.1072 2.7725 2.0699 C 0 0 0 0 0 0 -0.6372 3.5340 3.1303 C 0 0 0 0 0 0 -1.8988 3.2050 3.6862 C 0 0 0 0 0 0 -2.6075 2.0911 3.1832 C 0 0 0 0 0 0 -2.0807 1.3328 2.1186 C 0 0 0 0 0 0 -2.4773 3.9165 4.7713 N 0 0 0 0 0 0 -2.2996 5.2033 5.1167 C 0 0 0 0 0 0 -1.5936 5.9909 4.4900 O 0 0 0 0 0 0 -3.0644 5.5362 6.3069 C 0 0 0 0 0 0 -3.0899 6.8029 6.7706 C 0 0 0 0 0 0 -3.8023 7.2800 7.9758 C 0 0 0 0 0 0 -4.2896 6.3672 8.9428 C 0 0 0 0 0 0 -4.9865 6.8194 10.0798 C 0 0 0 0 0 0 -5.2146 8.1942 10.2648 C 0 0 0 0 0 0 -4.7449 9.1124 9.3087 C 0 0 0 0 0 0 -4.0466 8.6651 8.1697 C 0 0 0 0 0 0 -3.5146 9.8496 7.0275 Cl 0 0 0 0 0 0 -0.3555 1.1416 -3.5601 H 0 0 0 0 0 0 -0.3700 2.8922 -3.7291 H 0 0 0 0 0 0 0.6990 2.1338 -2.5670 H 0 0 0 0 0 0 -3.5948 2.2114 -1.9174 H 0 0 0 0 0 0 -2.8872 2.9899 -3.3237 H 0 0 0 0 0 0 -2.9143 1.2377 -3.2187 H 0 0 0 0 0 0 -0.2869 3.5827 -0.6860 H 0 0 0 0 0 0 -1.4083 4.3524 -1.7826 H 0 0 0 0 0 0 -2.0190 3.5512 -0.3450 H 0 0 0 0 0 0 -2.2075 0.4817 -0.9216 H 0 0 0 0 0 0 0.8521 3.0236 1.6405 H 0 0 0 0 0 0 -0.0566 4.3637 3.5076 H 0 0 0 0 0 0 -3.5640 1.8128 3.6015 H 0 0 0 0 0 0 -2.6174 0.4815 1.7269 H 0 0 0 0 0 0 -3.1557 3.4115 5.3163 H 0 0 0 0 0 0 -3.6148 4.7628 6.8181 H 0 0 0 0 0 0 -2.5254 7.5505 6.2290 H 0 0 0 0 0 0 -4.1228 5.3067 8.8390 H 0 0 0 0 0 0 -5.3444 6.1099 10.8124 H 0 0 0 0 0 0 -5.7488 8.5449 11.1361 H 0 0 0 0 0 0 -4.9219 10.1692 9.4447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 M END > ZINC01137110 > -2.12582 > 0.000139832 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC01137110-1281 $$$$ ZINC01137353 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.5257 3.1857 -1.5001 C 0 0 0 0 0 0 -0.8600 3.2874 -0.8372 C 0 0 0 0 0 0 -1.7103 4.3179 -1.6001 C 0 0 0 0 0 0 -0.7289 3.7345 0.6308 C 0 0 0 0 0 0 -1.5489 1.9880 -0.9462 N 0 0 1 0 0 0 -1.2273 0.5808 0.0063 S 0 0 0 0 0 0 -1.9377 -0.5248 -0.6498 O 0 0 0 0 0 0 0.2191 0.5079 0.2591 O 0 0 0 0 0 0 -2.0802 0.9203 1.5452 C 0 0 0 0 0 0 -1.3720 0.9041 2.7614 C 0 0 0 0 0 0 -2.0436 1.2000 3.9642 C 0 0 0 0 0 0 -3.4187 1.5231 3.9550 C 0 0 0 0 0 0 -4.1243 1.5212 2.7258 C 0 0 0 0 0 0 -3.4538 1.2239 1.5228 C 0 0 0 0 0 0 -4.0308 1.7970 5.2064 N 0 0 0 0 0 0 -5.1592 2.4794 5.4761 C 0 0 0 0 0 0 -5.8684 3.0040 4.6212 O 0 0 0 0 0 0 -5.5662 2.6083 6.9519 C 0 0 0 0 0 0 -4.4546 2.2239 7.9238 C 0 0 0 0 0 0 -4.3947 0.9168 8.4553 C 0 0 0 0 0 0 -3.3618 0.5621 9.3450 C 0 0 0 0 0 0 -2.3879 1.5105 9.7105 C 0 0 0 0 0 0 -2.4469 2.8156 9.1867 C 0 0 0 0 0 0 -3.4783 3.1736 8.2967 C 0 0 0 0 0 0 -0.9918 1.0279 10.9079 Br 0 0 0 0 0 0 0.4508 2.8345 -2.5299 H 0 0 0 0 0 0 1.0283 4.1532 -1.5198 H 0 0 0 0 0 0 1.1837 2.4970 -0.9705 H 0 0 0 0 0 0 -2.7064 4.4194 -1.1672 H 0 0 0 0 0 0 -1.2474 5.3056 -1.5802 H 0 0 0 0 0 0 -1.8312 4.0405 -2.6484 H 0 0 0 0 0 0 -0.0837 3.0665 1.2019 H 0 0 0 0 0 0 -0.2850 4.7285 0.6979 H 0 0 0 0 0 0 -1.6971 3.7801 1.1306 H 0 0 0 0 0 0 -2.5003 2.0083 -1.3064 H 0 0 0 0 0 0 -0.3175 0.6679 2.7622 H 0 0 0 0 0 0 -1.4880 1.1850 4.8910 H 0 0 0 0 0 0 -5.1819 1.7368 2.6830 H 0 0 0 0 0 0 -3.9865 1.2198 0.5838 H 0 0 0 0 0 0 -3.5245 1.5014 6.0286 H 0 0 0 0 0 0 -5.8746 3.6373 7.1412 H 0 0 0 0 0 0 -6.4452 1.9867 7.1252 H 0 0 0 0 0 0 -5.1388 0.1800 8.1858 H 0 0 0 0 0 0 -3.3147 -0.4373 9.7528 H 0 0 0 0 0 0 -1.6993 3.5414 9.4725 H 0 0 0 0 0 0 -3.5149 4.1798 7.9023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC01137353 > -1.76882 > 0.000119582 > 1 > 5_S_6_2_35 > 5_S_6_2_35 > ZINC01137353-1282 $$$$ ZINC01137874 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0084 6.0634 -0.6453 C 0 0 0 0 0 0 1.8415 4.8285 -1.3259 O 0 0 0 0 0 0 0.8513 3.9752 -0.8912 C 0 0 0 0 0 0 0.7066 2.7596 -1.5874 C 0 0 0 0 0 0 -0.2787 1.8258 -1.2133 C 0 0 0 0 0 0 -1.1399 2.0933 -0.1275 C 0 0 0 0 0 0 -1.0022 3.3123 0.5726 C 0 0 0 0 0 0 -0.0149 4.2449 0.1970 C 0 0 0 0 0 0 -2.1823 1.1117 0.2438 C 0 0 0 0 0 0 -3.3539 1.4779 0.8223 C 0 0 0 0 0 0 -4.3297 0.4683 1.2206 C 0 0 0 0 0 0 -5.4159 0.7160 1.7358 O 0 0 0 0 0 0 -3.9538 -0.8023 0.9859 N 0 0 0 0 0 0 -4.6085 -1.5214 1.2452 H 0 0 0 0 0 0 -2.7347 -1.1562 0.4153 C 0 0 0 0 0 0 -1.8835 -0.2477 0.0621 N 0 0 0 0 0 0 -2.5881 -2.9553 0.2874 S 0 0 0 0 0 0 -0.9640 -3.0860 -0.5229 C 0 0 0 0 0 0 -0.5050 -4.5212 -0.7680 C 0 0 0 0 0 0 0.1045 -4.7816 -1.8016 O 0 0 0 0 0 0 -0.7788 -5.4133 0.2022 N 0 0 0 0 0 0 -0.4826 -6.8024 0.2700 C 0 0 0 0 0 0 -0.6036 -7.4245 1.5318 C 0 0 0 0 0 0 -0.3416 -8.8005 1.6794 C 0 0 0 0 0 0 0.0373 -9.5697 0.5645 C 0 0 0 0 0 0 0.1506 -8.9628 -0.6991 C 0 0 0 0 0 0 -0.1107 -7.5869 -0.8499 C 0 0 0 0 0 0 0.3891 -11.4278 0.7658 Br 0 0 0 0 0 0 2.2671 5.9088 0.4031 H 0 0 0 0 0 0 2.8234 6.6208 -1.1067 H 0 0 0 0 0 0 1.1102 6.6789 -0.7102 H 0 0 0 0 0 0 1.3597 2.5429 -2.4199 H 0 0 0 0 0 0 -0.3719 0.9039 -1.7682 H 0 0 0 0 0 0 -1.6402 3.5404 1.4129 H 0 0 0 0 0 0 0.0580 5.1606 0.7627 H 0 0 0 0 0 0 -3.5957 2.5166 0.9881 H 0 0 0 0 0 0 -1.0048 -2.5591 -1.4772 H 0 0 0 0 0 0 -0.2134 -2.5795 0.0845 H 0 0 0 0 0 0 -1.2466 -5.0261 1.0066 H 0 0 0 0 0 0 -0.8926 -6.8535 2.4020 H 0 0 0 0 0 0 -0.4304 -9.2704 2.6478 H 0 0 0 0 0 0 0.4365 -9.5551 -1.5557 H 0 0 0 0 0 0 -0.0244 -7.1620 -1.8386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01137874 > -36.4143 > 0.000171227 > 1 > ZINC01137874-1283 $$$$ ZINC01137874 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6659 5.7453 1.7414 C 0 0 0 0 0 0 1.2597 4.4837 2.2514 O 0 0 0 0 0 0 0.4346 3.7026 1.4731 C 0 0 0 0 0 0 0.0411 2.4613 2.0106 C 0 0 0 0 0 0 -0.8001 1.5942 1.2873 C 0 0 0 0 0 0 -1.2580 1.9608 0.0043 C 0 0 0 0 0 0 -0.8776 3.2060 -0.5386 C 0 0 0 0 0 0 -0.0347 4.0704 0.1875 C 0 0 0 0 0 0 -2.1412 1.0520 -0.7465 C 0 0 0 0 0 0 -3.1610 1.4924 -1.5121 C 0 0 0 0 0 0 -3.9613 0.5390 -2.2850 C 0 0 0 0 0 0 -4.9076 0.9181 -2.9712 O 0 0 0 0 0 0 -3.6007 -0.8139 -2.2091 N 0 0 0 0 0 0 -0.9923 -0.5522 -0.2320 H 0 0 0 0 0 0 -2.5928 -1.1836 -1.4791 C 0 0 0 0 0 0 -1.8233 -0.2947 -0.7383 N 0 0 0 0 0 0 -2.0464 -2.9174 -1.3268 S 0 0 0 0 0 0 -0.7053 -2.8704 -0.0914 C 0 0 0 0 0 0 -0.1072 -4.2323 0.2661 C 0 0 0 0 0 0 0.8900 -4.2564 0.9820 O 0 0 0 0 0 0 -0.7146 -5.3241 -0.2339 N 0 0 0 0 0 0 -0.3892 -6.6993 -0.0800 C 0 0 0 0 0 0 -0.9941 -7.6066 -0.9769 C 0 0 0 0 0 0 -0.7337 -8.9875 -0.8818 C 0 0 0 0 0 0 0.1290 -9.4751 0.1164 C 0 0 0 0 0 0 0.7285 -8.5813 1.0218 C 0 0 0 0 0 0 0.4702 -7.1997 0.9293 C 0 0 0 0 0 0 0.4788 -11.3401 0.2443 Br 0 0 0 0 0 0 0.8099 6.3972 1.5618 H 0 0 0 0 0 0 2.3076 6.2385 2.4714 H 0 0 0 0 0 0 2.2387 5.6370 0.8194 H 0 0 0 0 0 0 0.3865 2.1774 2.9942 H 0 0 0 0 0 0 -1.1029 0.6591 1.7345 H 0 0 0 0 0 0 -1.2181 3.5016 -1.5203 H 0 0 0 0 0 0 0.2380 5.0110 -0.2656 H 0 0 0 0 0 0 -3.4078 2.5428 -1.5603 H 0 0 0 0 0 0 0.1029 -2.2402 -0.4635 H 0 0 0 0 0 0 -1.0808 -2.4236 0.8296 H 0 0 0 0 0 0 -1.4899 -5.1208 -0.8484 H 0 0 0 0 0 0 -1.6598 -7.2536 -1.7512 H 0 0 0 0 0 0 -1.1951 -9.6765 -1.5737 H 0 0 0 0 0 0 1.3866 -8.9575 1.7911 H 0 0 0 0 0 0 0.9400 -6.5482 1.6504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 36 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01137874 > -11.9798 > 7.56331e-05 > 1 > ZINC01137874-1284 $$$$ ZINC01138227 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2688 2.3058 -2.9183 C 0 0 0 0 0 0 -1.3905 2.3319 -1.8643 C 0 0 0 0 0 0 -2.7537 2.3247 -2.5775 C 0 0 0 0 0 0 -1.2875 3.5973 -0.9928 C 0 0 0 0 0 0 -1.3197 1.1065 -1.0467 N 0 0 1 0 0 0 -0.1792 0.7810 0.2118 S 0 0 0 0 0 0 -0.2997 -0.6537 0.5042 O 0 0 0 0 0 0 1.1129 1.3730 -0.1627 O 0 0 0 0 0 0 -0.8554 1.6646 1.6166 C 0 0 0 0 0 0 -0.1372 2.7252 2.1995 C 0 0 0 0 0 0 -0.6879 3.4265 3.2905 C 0 0 0 0 0 0 -1.9616 3.0696 3.8003 C 0 0 0 0 0 0 -2.6625 1.9900 3.2175 C 0 0 0 0 0 0 -2.1141 1.2917 2.1232 C 0 0 0 0 0 0 -2.5653 3.7195 4.9095 N 0 0 0 0 0 0 -2.3372 4.9537 5.3900 C 0 0 0 0 0 0 -1.6132 5.7908 4.8554 O 0 0 0 0 0 0 -3.1410 5.3106 6.6062 C 0 0 0 0 0 0 -3.5978 6.6360 6.7818 C 0 0 0 0 0 0 -4.3412 6.9902 7.9251 C 0 0 0 0 0 0 -4.6245 6.0218 8.9072 C 0 0 0 0 0 0 -4.1573 4.7036 8.7494 C 0 0 0 0 0 0 -3.4146 4.3489 7.6073 C 0 0 0 0 0 0 -4.4927 3.5185 9.9558 Cl 0 0 0 0 0 0 -0.3075 1.3975 -3.5208 H 0 0 0 0 0 0 -0.3442 3.1540 -3.5994 H 0 0 0 0 0 0 0.7210 2.3506 -2.4643 H 0 0 0 0 0 0 -3.5813 2.3375 -1.8672 H 0 0 0 0 0 0 -2.8674 3.1978 -3.2217 H 0 0 0 0 0 0 -2.8713 1.4424 -3.2085 H 0 0 0 0 0 0 -0.3084 3.6851 -0.5213 H 0 0 0 0 0 0 -1.4239 4.4976 -1.5932 H 0 0 0 0 0 0 -2.0446 3.6153 -0.2082 H 0 0 0 0 0 0 -2.1800 0.5724 -0.9495 H 0 0 0 0 0 0 0.8315 2.9971 1.8054 H 0 0 0 0 0 0 -0.1117 4.2307 3.7250 H 0 0 0 0 0 0 -3.6285 1.6910 3.5981 H 0 0 0 0 0 0 -2.6442 0.4660 1.6720 H 0 0 0 0 0 0 -3.2979 3.2152 5.3811 H 0 0 0 0 0 0 -3.3750 7.3855 6.0338 H 0 0 0 0 0 0 -4.6896 8.0054 8.0502 H 0 0 0 0 0 0 -5.1923 6.2904 9.7861 H 0 0 0 0 0 0 -3.0477 3.3367 7.5204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC01138227 > -5.70233 > 6.07258e-05 > 1 > 5_S_6_2_34 > 5_S_6_2_34 > ZINC01138227-1285 $$$$ ZINC01139192 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.5724 6.5119 0.3013 C 0 0 0 0 0 0 5.1915 7.7686 -0.2069 C 0 0 0 0 0 0 3.8945 7.9571 -0.7215 C 0 0 0 0 0 0 2.9780 6.8870 -0.7260 C 0 0 0 0 0 0 3.3528 5.6275 -0.2140 C 0 0 0 0 0 0 4.6584 5.4402 0.2988 C 0 0 0 0 0 0 2.3514 4.6292 -0.2717 N 0 0 0 0 0 0 2.3335 3.3778 0.2114 C 0 0 0 0 0 0 3.2567 2.8393 0.8161 O 0 0 0 0 0 0 1.0444 2.6526 -0.0413 C 0 0 0 0 0 0 -0.1737 3.2917 0.2896 C 0 0 0 0 0 0 -1.4017 2.6468 0.0589 C 0 0 0 0 0 0 -1.4361 1.3439 -0.4693 C 0 0 0 0 0 0 -0.2278 0.6947 -0.7884 C 0 0 0 0 0 0 1.0105 1.3398 -0.5847 C 0 0 0 0 0 0 2.5864 0.4082 -1.1201 Br 0 0 0 0 0 0 -2.9299 3.5016 0.4363 S 0 0 0 0 0 0 -4.0030 2.5043 0.5577 O 0 0 0 0 0 0 -2.6666 4.4618 1.5179 O 0 0 0 0 0 0 -3.2327 4.4176 -1.0063 N 0 0 0 0 0 0 -2.4930 5.6716 -1.2566 C 0 0 0 0 0 0 -1.3922 5.4814 -2.3171 C 0 0 0 0 0 0 -1.9518 4.8498 -3.5972 C 0 0 0 0 0 0 -2.6534 3.5286 -3.2601 C 0 0 0 0 0 0 -3.7567 3.7382 -2.2075 C 0 0 0 0 0 0 1.7153 7.0609 -1.2254 O 0 0 0 0 0 0 6.5684 6.3657 0.6946 H 0 0 0 0 0 0 5.8965 8.5876 -0.2024 H 0 0 0 0 0 0 3.6176 8.9261 -1.1094 H 0 0 0 0 0 0 4.9839 4.4890 0.6920 H 0 0 0 0 0 0 1.5159 4.9527 -0.7348 H 0 0 0 0 0 0 -0.1822 4.2829 0.7213 H 0 0 0 0 0 0 -2.3865 0.8558 -0.6311 H 0 0 0 0 0 0 -0.2463 -0.3028 -1.2029 H 0 0 0 0 0 0 -3.2042 6.4263 -1.5946 H 0 0 0 0 0 0 -2.0684 6.0534 -0.3273 H 0 0 0 0 0 0 -0.5924 4.8568 -1.9227 H 0 0 0 0 0 0 -0.9347 6.4441 -2.5480 H 0 0 0 0 0 0 -1.1502 4.6796 -4.3166 H 0 0 0 0 0 0 -2.6583 5.5337 -4.0694 H 0 0 0 0 0 0 -1.9230 2.8053 -2.8978 H 0 0 0 0 0 0 -3.0854 3.0969 -4.1639 H 0 0 0 0 0 0 -4.2123 2.7854 -1.9347 H 0 0 0 0 0 0 -4.5587 4.3474 -2.6260 H 0 0 0 0 0 0 1.5619 7.9514 -1.5045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01139192 > -12.1902 > 4.99356e-05 > 1 > ZINC01139192-1286 $$$$ ZINC01139912 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.9621 6.2941 0.6370 C 0 0 0 0 0 0 -5.0265 5.1256 0.9162 C 0 0 0 0 0 0 -5.1183 4.2929 1.9857 C 0 0 0 0 0 0 -4.0858 3.1864 2.2033 C 0 0 2 0 0 0 -3.6111 3.4186 3.1591 H 0 0 0 0 0 0 -2.9825 3.2138 1.2156 N 0 0 0 0 0 0 -1.9310 2.3681 1.2513 C 0 0 0 0 0 0 -1.6994 1.5717 2.1596 O 0 0 0 0 0 0 -0.9899 2.4699 0.0632 C 0 0 0 0 0 0 -1.6622 3.7591 -0.9823 S 0 0 0 0 0 0 -3.0556 4.0824 0.1197 C 0 0 0 0 0 0 -4.0044 4.9524 -0.0216 N 0 0 0 0 0 0 -4.7469 1.8133 2.3495 C 0 0 0 0 0 0 -5.1671 1.0998 1.2054 C 0 0 0 0 0 0 -5.8054 -0.1458 1.3451 C 0 0 0 0 0 0 -6.0326 -0.6741 2.6279 C 0 0 0 0 0 0 -5.6302 0.0238 3.7825 C 0 0 0 0 0 0 -4.9812 1.2740 3.6335 C 0 0 0 0 0 0 -5.9107 -0.5737 4.9941 O 0 0 0 0 0 0 -5.5750 0.1384 6.1764 C 0 0 0 0 0 0 -6.6572 -1.8729 2.7788 O 0 0 0 0 0 0 -6.1413 4.4681 3.0136 C 0 0 0 0 0 0 -5.8886 4.7245 4.1897 O 0 0 0 0 0 0 -7.3781 4.2402 2.5351 N 0 0 0 0 0 0 -8.6235 4.2940 3.2149 C 0 0 0 0 0 0 -8.8417 5.0648 4.3823 C 0 0 0 0 0 0 -10.1116 5.0877 4.9909 C 0 0 0 0 0 0 -11.1747 4.3497 4.4375 C 0 0 0 0 0 0 -10.9675 3.5906 3.2705 C 0 0 0 0 0 0 -9.6986 3.5670 2.6600 C 0 0 0 0 0 0 -5.5635 6.9353 -0.1505 H 0 0 0 0 0 0 -6.9403 5.9401 0.3113 H 0 0 0 0 0 0 -6.0935 6.9138 1.5250 H 0 0 0 0 0 0 -0.9527 1.5210 -0.4713 H 0 0 0 0 0 0 0.0146 2.7292 0.3966 H 0 0 0 0 0 0 -5.0060 1.5037 0.2167 H 0 0 0 0 0 0 -6.1251 -0.6966 0.4727 H 0 0 0 0 0 0 -4.6634 1.8425 4.4942 H 0 0 0 0 0 0 -4.4991 0.3024 6.2506 H 0 0 0 0 0 0 -6.0911 1.0986 6.2243 H 0 0 0 0 0 0 -5.8799 -0.4428 7.0466 H 0 0 0 0 0 0 -6.7054 -2.0588 3.7073 H 0 0 0 0 0 0 -7.4123 3.9216 1.5803 H 0 0 0 0 0 0 -8.0498 5.6511 4.8247 H 0 0 0 0 0 0 -10.2683 5.6752 5.8839 H 0 0 0 0 0 0 -12.1479 4.3676 4.9069 H 0 0 0 0 0 0 -11.7825 3.0242 2.8438 H 0 0 0 0 0 0 -9.5588 2.9752 1.7671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01139912 > 4_R_6_3_13_5 > 15.8611 > 0.000103162 > 1 > 4_R_6_3_13_5 > 4_R_6_3_13_5 > ZINC01139912-1287 $$$$ ZINC01139914 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3572 -0.6178 -1.3048 C 0 0 0 0 0 0 2.3125 0.7891 -0.7231 C 0 0 0 0 0 0 1.1820 1.4521 -0.3617 C 0 0 0 0 0 0 1.2647 2.8393 0.2778 C 0 0 1 0 0 0 0.8341 2.7203 1.2744 H 0 0 0 0 0 0 2.6540 3.2915 0.5213 N 0 0 0 0 0 0 2.9624 4.4586 1.1257 C 0 0 0 0 0 0 2.1481 5.2157 1.6515 O 0 0 0 0 0 0 4.4435 4.7954 1.1442 C 0 0 0 0 0 0 5.2653 3.4254 0.3352 S 0 0 0 0 0 0 3.7241 2.5364 0.0267 C 0 0 0 0 0 0 3.5627 1.3907 -0.5547 N 0 0 0 0 0 0 0.4043 3.8664 -0.4627 C 0 0 0 0 0 0 0.8709 4.4557 -1.6583 C 0 0 0 0 0 0 0.0668 5.3790 -2.3508 C 0 0 0 0 0 0 -1.2066 5.7070 -1.8535 C 0 0 0 0 0 0 -1.6955 5.1251 -0.6684 C 0 0 0 0 0 0 -0.8774 4.2010 0.0267 C 0 0 0 0 0 0 -2.9614 5.5039 -0.2710 O 0 0 0 0 0 0 -3.4965 4.9000 0.8979 C 0 0 0 0 0 0 -1.9981 6.5930 -2.5160 O 0 0 0 0 0 0 -0.1451 0.8506 -0.4838 C 0 0 0 0 0 0 -0.8995 0.6754 0.4717 O 0 0 0 0 0 0 -0.4534 0.5591 -1.7614 N 0 0 0 0 0 0 -1.6322 -0.0244 -2.2989 C 0 0 0 0 0 0 -2.8795 -0.0399 -1.6279 C 0 0 0 0 0 0 -4.0077 -0.6213 -2.2384 C 0 0 0 0 0 0 -3.9054 -1.1849 -3.5239 C 0 0 0 0 0 0 -2.6724 -1.1625 -4.2017 C 0 0 0 0 0 0 -1.5432 -0.5813 -3.5931 C 0 0 0 0 0 0 2.0543 -0.6162 -2.3517 H 0 0 0 0 0 0 3.3669 -1.0281 -1.2544 H 0 0 0 0 0 0 1.7057 -1.2965 -0.7525 H 0 0 0 0 0 0 4.6257 5.7255 0.6064 H 0 0 0 0 0 0 4.7949 4.9037 2.1700 H 0 0 0 0 0 0 1.8441 4.2016 -2.0517 H 0 0 0 0 0 0 0.4209 5.8344 -3.2638 H 0 0 0 0 0 0 -1.2181 3.7291 0.9357 H 0 0 0 0 0 0 -4.5020 5.2821 1.0735 H 0 0 0 0 0 0 -3.5699 3.8168 0.7896 H 0 0 0 0 0 0 -2.8964 5.1353 1.7781 H 0 0 0 0 0 0 -2.8033 6.6851 -2.0242 H 0 0 0 0 0 0 0.2819 0.7442 -2.4240 H 0 0 0 0 0 0 -3.0000 0.3961 -0.6478 H 0 0 0 0 0 0 -4.9543 -0.6303 -1.7179 H 0 0 0 0 0 0 -4.7729 -1.6297 -3.9903 H 0 0 0 0 0 0 -2.5931 -1.5906 -5.1905 H 0 0 0 0 0 0 -0.6066 -0.5737 -4.1311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01139914 > 4_S_6_3_13_5 > 16.0935 > 0.000108811 > 1 > 4_S_6_3_13_5 > 4_S_6_3_13_5 > ZINC01139914-1288 $$$$ ZINC01141165 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.5401 -0.9630 3.0735 C 0 0 0 0 0 0 0.4710 0.1418 3.0771 C 0 0 0 0 0 0 -0.0733 0.4512 1.6798 C 0 0 0 0 0 0 0.6408 0.2791 0.6947 O 0 0 0 0 0 0 -1.3316 0.9220 1.6353 N 0 0 0 0 0 0 -2.1171 1.2965 0.5098 C 0 0 0 0 0 0 -1.8402 0.8839 -0.8152 C 0 0 0 0 0 0 -2.6760 1.2897 -1.8716 C 0 0 0 0 0 0 -3.7989 2.0979 -1.6197 C 0 0 0 0 0 0 -4.1029 2.5038 -0.3014 C 0 0 0 0 0 0 -3.2522 2.0984 0.7568 C 0 0 0 0 0 0 -5.2559 3.3187 -0.1275 N 0 0 0 0 0 0 -5.8803 3.7352 0.9853 C 0 0 0 0 0 0 -5.5243 3.4688 2.1312 O 0 0 0 0 0 0 -7.1253 4.5989 0.7659 C 0 0 0 0 0 0 -7.3773 4.7298 -0.6335 O 0 0 0 0 0 0 -8.4665 5.4693 -1.0346 C 0 0 0 0 0 0 -9.3575 6.1244 -0.1497 C 0 0 0 0 0 0 -10.4482 6.8609 -0.6538 C 0 0 0 0 0 0 -10.6745 6.9607 -2.0458 C 0 0 0 0 0 0 -9.7821 6.3052 -2.9241 C 0 0 0 0 0 0 -8.6916 5.5688 -2.4212 C 0 0 0 0 0 0 -11.8193 7.7338 -2.5711 N 0 3 0 0 0 0 -11.9712 7.7894 -3.7872 O 0 0 0 0 0 0 -12.5640 8.2838 -1.7659 O 0 5 0 0 0 0 -4.8043 2.5822 -2.9414 Cl 0 0 0 0 0 0 1.1532 -1.8858 2.6395 H 0 0 0 0 0 0 2.4140 -0.6650 2.4922 H 0 0 0 0 0 0 1.8766 -1.1850 4.0859 H 0 0 0 0 0 0 0.8909 1.0583 3.4924 H 0 0 0 0 0 0 -0.3495 -0.1570 3.7303 H 0 0 0 0 0 0 -1.7624 1.0740 2.5335 H 0 0 0 0 0 0 -0.9954 0.2526 -1.0476 H 0 0 0 0 0 0 -2.4543 0.9765 -2.8811 H 0 0 0 0 0 0 -3.4507 2.4048 1.7715 H 0 0 0 0 0 0 -5.7163 3.6098 -0.9810 H 0 0 0 0 0 0 -7.9699 4.1241 1.2674 H 0 0 0 0 0 0 -6.9544 5.5757 1.2207 H 0 0 0 0 0 0 -9.2296 6.0798 0.9213 H 0 0 0 0 0 0 -11.1176 7.3539 0.0367 H 0 0 0 0 0 0 -9.9326 6.3657 -3.9925 H 0 0 0 0 0 0 -8.0201 5.0741 -3.1085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01141165 > 5.74344 > 7.71741e-05 > 1 > ZINC01141165-1289 $$$$ ZINC01141306 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.4132 2.4752 6.9398 C 0 0 0 0 0 0 -2.8810 2.4750 7.0456 C 0 0 0 0 0 0 -2.3672 1.2795 7.8616 C 0 0 0 0 0 0 -2.2271 2.5345 5.6718 C 0 0 0 0 0 0 -1.4254 3.6390 5.3172 C 0 0 0 0 0 0 -0.8154 3.7026 4.0495 C 0 0 0 0 0 0 -0.9951 2.6543 3.1155 C 0 0 0 0 0 0 -1.8050 1.5551 3.4711 C 0 0 0 0 0 0 -2.4140 1.4931 4.7389 C 0 0 0 0 0 0 -0.4281 2.6445 1.8119 N 0 0 0 0 0 0 0.5380 3.4118 1.2767 C 0 0 0 0 0 0 1.1325 4.3052 1.8737 O 0 0 0 0 0 0 0.9115 3.1246 -0.1783 C 0 0 0 0 0 0 0.0453 1.7011 -0.9318 S 0 0 0 0 0 0 0.7646 1.7523 -2.5425 C 0 0 0 0 0 0 1.6666 2.6493 -2.9395 N 0 0 0 0 0 0 1.9465 2.3357 -4.2465 N 0 0 0 0 0 0 1.1873 1.2750 -4.5468 C 0 0 0 0 0 0 0.4391 0.8597 -3.4980 N 0 0 0 0 0 0 -0.4750 -0.2683 -3.4036 C 0 0 0 0 0 0 1.2176 0.6537 -5.8733 C 0 0 0 0 0 0 0.0027 0.3598 -6.5334 C 0 0 0 0 0 0 0.0040 -0.2621 -7.7970 C 0 0 0 0 0 0 1.2244 -0.5943 -8.4135 C 0 0 0 0 0 0 2.4402 -0.2948 -7.7710 C 0 0 0 0 0 0 2.4447 0.3344 -6.5109 C 0 0 0 0 0 0 3.6513 0.6224 -5.9377 O 0 0 0 0 0 0 -4.7827 1.5929 6.4170 H 0 0 0 0 0 0 -4.8752 2.4919 7.9271 H 0 0 0 0 0 0 -4.7650 3.3535 6.3975 H 0 0 0 0 0 0 -2.5968 3.3786 7.5874 H 0 0 0 0 0 0 -2.6208 0.3295 7.3912 H 0 0 0 0 0 0 -1.2823 1.3183 7.9662 H 0 0 0 0 0 0 -2.7939 1.2760 8.8648 H 0 0 0 0 0 0 -1.2718 4.4496 6.0145 H 0 0 0 0 0 0 -0.2187 4.5717 3.8184 H 0 0 0 0 0 0 -1.9640 0.7440 2.7759 H 0 0 0 0 0 0 -3.0263 0.6405 4.9930 H 0 0 0 0 0 0 -0.7670 1.9306 1.1840 H 0 0 0 0 0 0 1.9878 2.9547 -0.2242 H 0 0 0 0 0 0 0.7054 4.0220 -0.7628 H 0 0 0 0 0 0 -1.4923 0.0658 -3.6075 H 0 0 0 0 0 0 -0.1978 -1.0443 -4.1172 H 0 0 0 0 0 0 -0.4362 -0.7034 -2.4048 H 0 0 0 0 0 0 -0.9390 0.6166 -6.0713 H 0 0 0 0 0 0 -0.9297 -0.4831 -8.2945 H 0 0 0 0 0 0 1.2313 -1.0718 -9.3827 H 0 0 0 0 0 0 3.3770 -0.5412 -8.2501 H 0 0 0 0 0 0 3.5799 1.2774 -5.2513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 M END > ZINC01141306 > 1.79769 > 0.000110471 > 1 > ZINC01141306-1290 $$$$ ZINC01141483 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.0089 -4.4128 -2.0718 C 0 0 0 0 0 0 -7.9577 -3.2972 -2.1537 C 0 0 0 0 0 0 -7.0079 -3.4778 -3.3447 C 0 0 0 0 0 0 -8.6167 -1.9924 -2.2529 N 0 0 2 0 0 0 -8.8061 -1.0365 -0.8390 S 0 0 0 0 0 0 -9.2448 -1.9365 0.2373 O 0 0 0 0 0 0 -9.6091 0.1296 -1.2282 O 0 0 0 0 0 0 -7.1315 -0.5006 -0.4980 C 0 0 0 0 0 0 -6.3895 0.1287 -1.5134 C 0 0 0 0 0 0 -5.0639 0.5326 -1.2591 C 0 0 0 0 0 0 -4.4712 0.3086 0.0015 C 0 0 0 0 0 0 -5.2294 -0.3324 1.0156 C 0 0 0 0 0 0 -6.5561 -0.7373 0.7640 C 0 0 0 0 0 0 -3.1721 0.7366 0.1599 O 0 0 0 0 0 0 -2.5374 0.5122 1.4200 C 0 0 0 0 0 0 -1.1069 1.0559 1.3838 C 0 0 0 0 0 0 -0.3644 0.8584 2.3422 O 0 0 0 0 0 0 -0.7607 1.7207 0.2682 N 0 0 0 0 0 0 0.4688 2.3409 -0.0886 C 0 0 0 0 0 0 0.6243 2.7291 -1.4373 C 0 0 0 0 0 0 1.8074 3.3591 -1.8701 C 0 0 0 0 0 0 2.8456 3.6126 -0.9543 C 0 0 0 0 0 0 2.6986 3.2388 0.3939 C 0 0 0 0 0 0 1.5165 2.6082 0.8280 C 0 0 0 0 0 0 4.0997 3.5931 1.6311 Br 0 0 0 0 0 0 -8.5343 -5.3890 -1.9667 H 0 0 0 0 0 0 -9.6623 -4.2777 -1.2084 H 0 0 0 0 0 0 -9.6355 -4.4454 -2.9636 H 0 0 0 0 0 0 -7.3613 -3.3192 -1.2393 H 0 0 0 0 0 0 -6.2567 -2.6876 -3.3720 H 0 0 0 0 0 0 -6.4784 -4.4292 -3.2829 H 0 0 0 0 0 0 -7.5453 -3.4591 -4.2935 H 0 0 0 0 0 0 -9.5115 -2.0361 -2.7373 H 0 0 0 0 0 0 -6.8472 0.2955 -2.4778 H 0 0 0 0 0 0 -4.4973 1.0187 -2.0397 H 0 0 0 0 0 0 -4.8207 -0.5271 1.9956 H 0 0 0 0 0 0 -7.1367 -1.2280 1.5320 H 0 0 0 0 0 0 -2.4974 -0.5542 1.6473 H 0 0 0 0 0 0 -3.0781 1.0185 2.2210 H 0 0 0 0 0 0 -1.4975 1.7335 -0.4228 H 0 0 0 0 0 0 -0.1615 2.5430 -2.1556 H 0 0 0 0 0 0 1.9193 3.6489 -2.9048 H 0 0 0 0 0 0 3.7548 4.0961 -1.2808 H 0 0 0 0 0 0 1.4404 2.3471 1.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01141483 > -2.27067 > 0.000139632 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01141483-1291 $$$$ ZINC01142210 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.5333 -3.6637 -1.9414 C 0 0 0 0 0 0 -3.1980 -4.3709 -0.7709 C 0 0 0 0 0 0 -3.6981 -5.6773 -0.9558 C 0 0 0 0 0 0 -4.3187 -6.3598 0.1061 C 0 0 0 0 0 0 -4.4385 -5.7393 1.3620 C 0 0 0 0 0 0 -3.9420 -4.4368 1.5562 C 0 0 0 0 0 0 -3.3254 -3.7364 0.4906 C 0 0 0 0 0 0 -2.7872 -2.4275 0.6306 N 0 0 0 0 0 0 -3.0215 -1.4865 1.5628 C 0 0 0 0 0 0 -3.7771 -1.6211 2.5213 O 0 0 0 0 0 0 -2.2745 -0.1601 1.4017 C 0 0 0 0 0 0 -1.7466 0.2085 -0.3065 S 0 0 0 0 0 0 -0.6933 1.6328 -0.1929 C 0 0 0 0 0 0 0.2300 1.9529 -1.1255 C 0 0 0 0 0 0 1.0986 3.1958 -0.9766 C 0 0 2 0 0 0 2.0975 2.8947 -1.2951 H 0 0 0 0 0 0 1.2010 3.6375 0.5067 C 0 0 0 0 0 0 -0.1034 3.4481 1.2927 C 0 0 0 0 0 0 -0.3735 4.1713 2.2437 O 0 0 0 0 0 0 -0.9071 2.4357 0.9339 N 0 0 0 0 0 0 0.6489 4.3446 -1.8786 C 0 0 0 0 0 0 -0.7152 4.7081 -1.9680 C 0 0 0 0 0 0 -1.1171 5.7703 -2.8008 C 0 0 0 0 0 0 -0.1597 6.4801 -3.5496 C 0 0 0 0 0 0 1.2004 6.1280 -3.4615 C 0 0 0 0 0 0 1.6046 5.0674 -2.6291 C 0 0 0 0 0 0 2.9180 4.7473 -2.5525 F 0 0 0 0 0 0 0.4730 1.1134 -2.2565 C 0 0 0 0 0 0 0.6698 0.4046 -3.1500 N 0 0 0 0 0 0 -1.4871 -3.4528 -1.7185 H 0 0 0 0 0 0 -2.5637 -4.2744 -2.8442 H 0 0 0 0 0 0 -3.0417 -2.7243 -2.1609 H 0 0 0 0 0 0 -3.6090 -6.1660 -1.9153 H 0 0 0 0 0 0 -4.7001 -7.3599 -0.0418 H 0 0 0 0 0 0 -4.9097 -6.2622 2.1815 H 0 0 0 0 0 0 -4.0410 -3.9998 2.5381 H 0 0 0 0 0 0 -2.1913 -2.1292 -0.1256 H 0 0 0 0 0 0 -1.3992 -0.1873 2.0513 H 0 0 0 0 0 0 -2.9200 0.6420 1.7603 H 0 0 0 0 0 0 1.9471 3.0229 1.0110 H 0 0 0 0 0 0 1.5512 4.6673 0.5901 H 0 0 0 0 0 0 -1.7372 2.2934 1.4884 H 0 0 0 0 0 0 -1.4655 4.1819 -1.3966 H 0 0 0 0 0 0 -2.1613 6.0432 -2.8635 H 0 0 0 0 0 0 -0.4665 7.2957 -4.1884 H 0 0 0 0 0 0 1.9402 6.6712 -4.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC01142210 > 15_R_14_21_17_16 > 15.1795 > 7.07719e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC01142210-1292 $$$$ ZINC01142211 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5518 8.4688 2.9132 C 0 0 0 0 0 0 -1.5544 9.1204 3.8523 C 0 0 0 0 0 0 -1.2553 10.3855 4.4011 C 0 0 0 0 0 0 -2.1609 11.0163 5.2731 C 0 0 0 0 0 0 -3.3709 10.3816 5.6047 C 0 0 0 0 0 0 -3.6775 9.1194 5.0629 C 0 0 0 0 0 0 -2.7777 8.4805 4.1751 C 0 0 0 0 0 0 -3.0226 7.1979 3.6117 N 0 0 0 0 0 0 -4.1717 6.5112 3.4804 C 0 0 0 0 0 0 -5.2697 6.8997 3.8693 O 0 0 0 0 0 0 -4.0797 5.1431 2.7998 C 0 0 0 0 0 0 -2.6428 4.9445 1.6914 S 0 0 0 0 0 0 -2.6092 3.2274 1.2423 C 0 0 0 0 0 0 -1.4973 2.5909 0.8142 C 0 0 0 0 0 0 -1.5339 1.1161 0.4334 C 0 0 1 0 0 0 -0.6149 0.6871 0.8351 H 0 0 0 0 0 0 -2.7203 0.3869 1.1166 C 0 0 0 0 0 0 -3.9909 1.2424 1.2119 C 0 0 0 0 0 0 -5.0991 0.7207 1.2226 O 0 0 0 0 0 0 -3.8419 2.5700 1.3336 N 0 0 0 0 0 0 -1.5293 0.8942 -1.0786 C 0 0 0 0 0 0 -2.3816 1.6402 -1.9259 C 0 0 0 0 0 0 -2.3701 1.4249 -3.3177 C 0 0 0 0 0 0 -1.5090 0.4609 -3.8747 C 0 0 0 0 0 0 -0.6621 -0.2896 -3.0373 C 0 0 0 0 0 0 -0.6724 -0.0768 -1.6461 C 0 0 0 0 0 0 0.1447 -0.8126 -0.8560 F 0 0 0 0 0 0 -0.2319 3.2529 0.7564 C 0 0 0 0 0 0 0.7864 3.8028 0.7429 N 0 0 0 0 0 0 -1.0112 8.2596 1.9465 H 0 0 0 0 0 0 0.3075 9.1166 2.7371 H 0 0 0 0 0 0 -0.1817 7.5341 3.3354 H 0 0 0 0 0 0 -0.3273 10.8819 4.1565 H 0 0 0 0 0 0 -1.9264 11.9852 5.6898 H 0 0 0 0 0 0 -4.0665 10.8605 6.2783 H 0 0 0 0 0 0 -4.6099 8.6588 5.3519 H 0 0 0 0 0 0 -2.2231 6.7641 3.1773 H 0 0 0 0 0 0 -4.9969 4.9801 2.2334 H 0 0 0 0 0 0 -4.0405 4.3824 3.5801 H 0 0 0 0 0 0 -2.9358 -0.5638 0.6269 H 0 0 0 0 0 0 -2.4453 0.1427 2.1430 H 0 0 0 0 0 0 -4.6829 3.1155 1.4429 H 0 0 0 0 0 0 -3.0554 2.3796 -1.5190 H 0 0 0 0 0 0 -3.0248 1.9981 -3.9591 H 0 0 0 0 0 0 -1.4996 0.2941 -4.9422 H 0 0 0 0 0 0 -0.0018 -1.0333 -3.4584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC01142211 > 15_S_14_21_17_16 > 15.1795 > 8.16229e-05 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC01142211-1293 $$$$ ZINC01142387 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.1507 13.1514 -1.2755 C 0 0 0 0 0 0 6.2845 12.0847 -0.9163 O 0 0 0 0 0 0 5.0297 12.0333 -1.4876 C 0 0 0 0 0 0 4.5564 12.9974 -2.4135 C 0 0 0 0 0 0 3.2605 12.9003 -2.9524 C 0 0 0 0 0 0 2.4180 11.8427 -2.5714 C 0 0 0 0 0 0 2.8757 10.8793 -1.6556 C 0 0 0 0 0 0 4.1807 10.9605 -1.1156 C 0 0 0 0 0 0 4.6704 9.9087 -0.1165 C 0 0 1 0 0 0 5.7593 9.8776 -0.1628 H 0 0 0 0 0 0 4.2771 10.2817 1.3359 C 0 0 0 0 0 0 2.9067 9.7329 1.7544 C 0 0 0 0 0 0 2.2269 10.3122 2.5931 O 0 0 0 0 0 0 2.5081 8.5714 1.2139 N 0 0 0 0 0 0 3.2050 7.9039 0.1992 C 0 0 0 0 0 0 4.2231 8.4943 -0.4642 C 0 0 0 0 0 0 4.9613 7.8042 -1.4747 C 0 0 0 0 0 0 5.5622 7.2135 -2.2685 N 0 0 0 0 0 0 2.6223 6.2644 -0.1571 S 0 0 0 0 0 0 1.7248 5.7163 1.3350 C 0 0 0 0 0 0 1.2896 4.2483 1.3191 C 0 0 0 0 0 0 0.3861 3.8984 2.0731 O 0 0 0 0 0 0 1.9362 3.4277 0.4706 N 0 0 0 0 0 0 1.7573 2.0370 0.2373 C 0 0 0 0 0 0 1.0859 1.1667 1.1315 C 0 0 0 0 0 0 0.9660 -0.2046 0.8324 C 0 0 0 0 0 0 1.5184 -0.7209 -0.3533 C 0 0 0 0 0 0 2.1956 0.1343 -1.2409 C 0 0 0 0 0 0 2.3175 1.5061 -0.9452 C 0 0 0 0 0 0 1.4029 -2.0385 -0.6381 F 0 0 0 0 0 0 8.0943 13.0433 -0.7407 H 0 0 0 0 0 0 7.3749 13.1412 -2.3430 H 0 0 0 0 0 0 6.7270 14.1187 -1.0023 H 0 0 0 0 0 0 5.1678 13.8289 -2.7279 H 0 0 0 0 0 0 2.9112 13.6426 -3.6555 H 0 0 0 0 0 0 1.4197 11.7723 -2.9792 H 0 0 0 0 0 0 2.2067 10.0816 -1.3701 H 0 0 0 0 0 0 5.0007 9.8460 2.0251 H 0 0 0 0 0 0 4.3213 11.3605 1.4919 H 0 0 0 0 0 0 1.6270 8.2001 1.5326 H 0 0 0 0 0 0 0.8350 6.3327 1.4657 H 0 0 0 0 0 0 2.3566 5.8693 2.2104 H 0 0 0 0 0 0 2.6061 3.8896 -0.1265 H 0 0 0 0 0 0 0.6591 1.5221 2.0571 H 0 0 0 0 0 0 0.4512 -0.8647 1.5144 H 0 0 0 0 0 0 2.6207 -0.2674 -2.1486 H 0 0 0 0 0 0 2.8417 2.1445 -1.6415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01142387 > 9_R_16_8_11_10 > 14.6856 > 0.000129766 > 1 > 9_R_16_8_11_10 > 9_R_16_8_11_10 > ZINC01142387-1294 $$$$ ZINC01142388 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 14.9445 -0.9919 -1.1292 C 0 0 0 0 0 0 13.5320 -1.1352 -1.1702 O 0 0 0 0 0 0 12.8851 -0.9501 -2.3746 C 0 0 0 0 0 0 13.5608 -0.6292 -3.5794 C 0 0 0 0 0 0 12.8480 -0.4663 -4.7814 C 0 0 0 0 0 0 11.4524 -0.6257 -4.7984 C 0 0 0 0 0 0 10.7704 -0.9421 -3.6105 C 0 0 0 0 0 0 11.4751 -1.0975 -2.3938 C 0 0 0 0 0 0 10.7247 -1.4450 -1.1052 C 0 0 2 0 0 0 11.3220 -1.1002 -0.2608 H 0 0 0 0 0 0 10.5434 -2.9769 -0.9517 C 0 0 0 0 0 0 9.2526 -3.5033 -1.5926 C 0 0 0 0 0 0 9.1855 -4.6489 -2.0220 O 0 0 0 0 0 0 8.1882 -2.6868 -1.6135 N 0 0 0 0 0 0 8.2254 -1.3466 -1.2093 C 0 0 0 0 0 0 9.3947 -0.7144 -0.9682 C 0 0 0 0 0 0 9.4365 0.6422 -0.5205 C 0 0 0 0 0 0 9.4418 1.7329 -0.1323 N 0 0 0 0 0 0 6.6394 -0.5570 -1.0805 S 0 0 0 0 0 0 5.4184 -1.9050 -0.9157 C 0 0 0 0 0 0 3.9905 -1.4544 -0.5913 C 0 0 0 0 0 0 3.0971 -2.2959 -0.6140 O 0 0 0 0 0 0 3.8096 -0.1566 -0.2830 N 0 0 0 0 0 0 2.6228 0.5456 0.0642 C 0 0 0 0 0 0 1.3147 0.0297 -0.1124 C 0 0 0 0 0 0 0.1921 0.8006 0.2483 C 0 0 0 0 0 0 0.3613 2.0906 0.7814 C 0 0 0 0 0 0 1.6555 2.6135 0.9519 C 0 0 0 0 0 0 2.7803 1.8458 0.5924 C 0 0 0 0 0 0 -0.7184 2.8294 1.1264 F 0 0 0 0 0 0 15.2938 -1.1678 -0.1119 H 0 0 0 0 0 0 15.4381 -1.7181 -1.7764 H 0 0 0 0 0 0 15.2517 0.0156 -1.4127 H 0 0 0 0 0 0 14.6319 -0.5046 -3.6122 H 0 0 0 0 0 0 13.3750 -0.2239 -5.6928 H 0 0 0 0 0 0 10.9057 -0.5084 -5.7231 H 0 0 0 0 0 0 9.6991 -1.0697 -3.6503 H 0 0 0 0 0 0 11.4097 -3.5172 -1.3360 H 0 0 0 0 0 0 10.4776 -3.2243 0.1079 H 0 0 0 0 0 0 7.3338 -3.0637 -1.9926 H 0 0 0 0 0 0 5.7410 -2.5831 -0.1249 H 0 0 0 0 0 0 5.3883 -2.4790 -1.8420 H 0 0 0 0 0 0 4.6585 0.3894 -0.2747 H 0 0 0 0 0 0 1.1395 -0.9508 -0.5278 H 0 0 0 0 0 0 -0.8030 0.4035 0.1143 H 0 0 0 0 0 0 1.7804 3.6058 1.3592 H 0 0 0 0 0 0 3.7648 2.2681 0.7323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01142388 > 9_S_16_8_11_10 > 14.7375 > 5.94773e-05 > 1 > 9_S_16_8_11_10 > 9_S_16_8_11_10 > ZINC01142388-1295 $$$$ ZINC01142404 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.7980 2.6631 2.9959 C 0 0 0 0 0 0 2.4769 2.3717 1.5443 C 0 0 0 0 0 0 3.4923 2.4348 0.5696 C 0 0 0 0 0 0 3.1902 2.1634 -0.7776 C 0 0 0 0 0 0 1.8772 1.8240 -1.1561 C 0 0 0 0 0 0 0.8514 1.7466 -0.1832 C 0 0 0 0 0 0 1.1627 2.0297 1.1645 C 0 0 0 0 0 0 -0.5010 1.4248 -0.4800 N 0 0 0 0 0 0 -1.0448 0.8880 -1.5866 C 0 0 0 0 0 0 -0.4133 0.5617 -2.5881 O 0 0 0 0 0 0 -2.5587 0.6726 -1.5670 C 0 0 0 0 0 0 -3.3571 0.9632 0.0522 S 0 0 0 0 0 0 -5.0242 0.5812 -0.3834 C 0 0 0 0 0 0 -5.4327 0.2777 -1.6146 N 0 0 0 0 0 0 -6.7861 0.0622 -1.5091 N 0 0 0 0 0 0 -7.0953 0.2635 -0.2240 C 0 0 0 0 0 0 -6.0157 0.5759 0.5287 N 0 0 0 0 0 0 -5.9295 0.8322 1.9580 C 0 0 0 0 0 0 -8.4648 0.1374 0.2697 C 0 0 0 0 0 0 -9.2283 -1.0011 -0.0650 C 0 0 0 0 0 0 -10.5472 -1.1396 0.4099 C 0 0 0 0 0 0 -11.1132 -0.1355 1.2193 C 0 0 0 0 0 0 -10.3594 1.0071 1.5513 C 0 0 0 0 0 0 -9.0404 1.1438 1.0759 C 0 0 0 0 0 0 -12.3662 -0.2661 1.6714 N 0 0 0 0 0 0 3.0415 1.7385 3.5198 H 0 0 0 0 0 0 3.6493 3.3393 3.0796 H 0 0 0 0 0 0 1.9491 3.1296 3.4965 H 0 0 0 0 0 0 4.5042 2.6922 0.8482 H 0 0 0 0 0 0 3.9667 2.2160 -1.5267 H 0 0 0 0 0 0 1.6835 1.6332 -2.2007 H 0 0 0 0 0 0 0.3916 1.9800 1.9195 H 0 0 0 0 0 0 -1.1686 1.5769 0.2614 H 0 0 0 0 0 0 -3.0034 1.3327 -2.3126 H 0 0 0 0 0 0 -2.7603 -0.3505 -1.8868 H 0 0 0 0 0 0 -5.9861 1.9051 2.1418 H 0 0 0 0 0 0 -6.7417 0.3310 2.4846 H 0 0 0 0 0 0 -4.9877 0.4514 2.3535 H 0 0 0 0 0 0 -8.7987 -1.7707 -0.6905 H 0 0 0 0 0 0 -11.1142 -2.0201 0.1449 H 0 0 0 0 0 0 -10.7838 1.7859 2.1680 H 0 0 0 0 0 0 -8.4741 2.0284 1.3259 H 0 0 0 0 0 0 -12.8386 0.5075 2.1161 H 0 0 0 0 0 0 -12.9644 -1.0006 1.3211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01142404 > -7.37579 > 0.000111345 > 1 > ZINC01142404-1296 $$$$ ZINC01142465 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2006 4.0669 1.3726 C 0 0 0 0 0 0 0.6985 3.4221 0.2114 O 0 0 0 0 0 0 0.9726 2.0831 0.0409 C 0 0 0 0 0 0 0.4542 1.4676 -1.1142 C 0 0 0 0 0 0 0.6822 0.1028 -1.3737 C 0 0 0 0 0 0 1.4366 -0.6787 -0.4673 C 0 0 0 0 0 0 1.9661 -0.0628 0.6858 C 0 0 0 0 0 0 1.7359 1.3026 0.9427 C 0 0 0 0 0 0 1.7293 -2.0565 -0.6590 N 0 0 0 0 0 0 1.1529 -2.9541 -1.4795 C 0 0 0 0 0 0 0.2219 -2.7073 -2.2407 O 0 0 0 0 0 0 1.7120 -4.3793 -1.4524 C 0 0 0 0 0 0 2.6354 -4.8108 0.0621 S 0 0 0 0 0 0 3.3482 -6.4097 -0.2382 C 0 0 0 0 0 0 4.3947 -6.9022 0.4601 C 0 0 0 0 0 0 4.9569 -8.2866 0.1614 C 0 0 2 0 0 0 6.0410 -8.1814 0.2209 H 0 0 0 0 0 0 4.6157 -8.7338 -1.2840 C 0 0 0 0 0 0 3.2178 -8.2988 -1.7440 C 0 0 0 0 0 0 2.5976 -8.9543 -2.5722 O 0 0 0 0 0 0 2.7249 -7.1545 -1.2469 N 0 0 0 0 0 0 4.5338 -9.3334 1.1913 C 0 0 0 0 0 0 3.1893 -9.4306 1.6198 C 0 0 0 0 0 0 2.8112 -10.4013 2.5677 C 0 0 0 0 0 0 3.7724 -11.2847 3.0938 C 0 0 0 0 0 0 5.1114 -11.1980 2.6679 C 0 0 0 0 0 0 5.4914 -10.2293 1.7201 C 0 0 0 0 0 0 6.7826 -10.1653 1.3177 F 0 0 0 0 0 0 5.0552 -6.1301 1.4652 C 0 0 0 0 0 0 5.5932 -5.4802 2.2574 N 0 0 0 0 0 0 0.8029 3.6158 2.2826 H 0 0 0 0 0 0 2.2907 4.0424 1.4022 H 0 0 0 0 0 0 0.8951 5.1131 1.3632 H 0 0 0 0 0 0 -0.1258 2.0524 -1.8129 H 0 0 0 0 0 0 0.2715 -0.3154 -2.2800 H 0 0 0 0 0 0 2.5523 -0.6328 1.3917 H 0 0 0 0 0 0 2.1574 1.7280 1.8401 H 0 0 0 0 0 0 2.4380 -2.4401 -0.0521 H 0 0 0 0 0 0 0.8791 -5.0721 -1.5750 H 0 0 0 0 0 0 2.3643 -4.5000 -2.3178 H 0 0 0 0 0 0 4.7399 -9.8108 -1.4052 H 0 0 0 0 0 0 5.3178 -8.2686 -1.9763 H 0 0 0 0 0 0 1.8269 -6.8564 -1.5949 H 0 0 0 0 0 0 2.4341 -8.7680 1.2238 H 0 0 0 0 0 0 1.7817 -10.4704 2.8899 H 0 0 0 0 0 0 3.4838 -12.0303 3.8205 H 0 0 0 0 0 0 5.8528 -11.8754 3.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC01142465 > 16_R_15_22_18_17 > 17.8795 > 7.15438e-05 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC01142465-1297 $$$$ ZINC01142466 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5642 12.7909 3.9249 C 0 0 0 0 0 0 -2.4465 11.9634 4.6685 O 0 0 0 0 0 0 -2.5898 10.6503 4.2781 C 0 0 0 0 0 0 -3.4768 9.8544 5.0278 C 0 0 0 0 0 0 -3.6882 8.5007 4.7037 C 0 0 0 0 0 0 -3.0117 7.9167 3.6069 C 0 0 0 0 0 0 -2.1148 8.7083 2.8605 C 0 0 0 0 0 0 -1.9055 10.0620 3.1869 C 0 0 0 0 0 0 -3.1494 6.5574 3.2153 N 0 0 0 0 0 0 -4.0827 5.6530 3.5669 C 0 0 0 0 0 0 -5.0402 5.8807 4.3021 O 0 0 0 0 0 0 -3.9289 4.2543 2.9713 C 0 0 0 0 0 0 -2.5941 3.2945 3.7571 S 0 0 0 0 0 0 -1.8397 2.3992 2.4287 C 0 0 0 0 0 0 -1.2663 2.9571 1.3410 C 0 0 0 0 0 0 -0.6481 2.0966 0.2491 C 0 0 1 0 0 0 0.2813 2.5950 -0.0285 H 0 0 0 0 0 0 -0.2650 0.6890 0.7798 C 0 0 0 0 0 0 -1.2262 0.1359 1.8426 C 0 0 0 0 0 0 -1.3558 -1.0726 1.9962 O 0 0 0 0 0 0 -1.8750 1.0160 2.6199 N 0 0 0 0 0 0 -1.5370 2.0234 -0.9915 C 0 0 0 0 0 0 -2.8716 1.5650 -0.8965 C 0 0 0 0 0 0 -3.6881 1.5032 -2.0422 C 0 0 0 0 0 0 -3.1782 1.8993 -3.2929 C 0 0 0 0 0 0 -1.8504 2.3554 -3.3959 C 0 0 0 0 0 0 -1.0321 2.4172 -2.2524 C 0 0 0 0 0 0 0.2410 2.8618 -2.3717 F 0 0 0 0 0 0 -1.1802 4.3740 1.1964 C 0 0 0 0 0 0 -1.1891 5.5316 1.1442 N 0 0 0 0 0 0 -0.5400 12.4177 3.9641 H 0 0 0 0 0 0 -1.8795 12.8758 2.8841 H 0 0 0 0 0 0 -1.5658 13.7935 4.3523 H 0 0 0 0 0 0 -4.0014 10.2887 5.8660 H 0 0 0 0 0 0 -4.3696 7.9336 5.3191 H 0 0 0 0 0 0 -1.5783 8.2835 2.0237 H 0 0 0 0 0 0 -1.2125 10.6270 2.5832 H 0 0 0 0 0 0 -2.4585 6.2430 2.5422 H 0 0 0 0 0 0 -3.7722 4.3398 1.8971 H 0 0 0 0 0 0 -4.8644 3.7084 3.0979 H 0 0 0 0 0 0 -0.1499 -0.0241 -0.0377 H 0 0 0 0 0 0 0.7091 0.7476 1.2663 H 0 0 0 0 0 0 -2.4309 0.6496 3.3793 H 0 0 0 0 0 0 -3.2803 1.2503 0.0524 H 0 0 0 0 0 0 -4.7060 1.1476 -1.9629 H 0 0 0 0 0 0 -3.8028 1.8510 -4.1734 H 0 0 0 0 0 0 -1.4534 2.6594 -4.3533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC01142466 > 16_S_15_22_18_17 > 15.2978 > 9.43171e-05 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC01142466-1298 $$$$ ZINC01142514 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1440 5.4038 2.3533 C 0 0 0 0 0 0 2.8770 6.3335 1.4001 C 0 0 0 0 0 0 3.3579 7.5694 1.8824 C 0 0 0 0 0 0 4.0407 8.4510 1.0246 C 0 0 0 0 0 0 4.2427 8.1038 -0.3226 C 0 0 0 0 0 0 3.7664 6.8731 -0.8118 C 0 0 0 0 0 0 3.0874 5.9720 0.0454 C 0 0 0 0 0 0 2.5665 4.7245 -0.3987 N 0 0 0 0 0 0 2.8877 3.9839 -1.4734 C 0 0 0 0 0 0 3.7356 4.2954 -2.3049 O 0 0 0 0 0 0 2.1320 2.6655 -1.6399 C 0 0 0 0 0 0 1.1941 2.1317 -0.1633 S 0 0 0 0 0 0 0.5513 0.6066 -0.7766 C 0 0 0 0 0 0 0.6767 0.1865 -2.0345 N 0 0 0 0 0 0 0.0318 -1.0263 -2.0815 N 0 0 0 0 0 0 -0.4452 -1.2417 -0.8512 C 0 0 0 0 0 0 -0.1294 -0.2485 0.0110 N 0 0 0 0 0 0 -0.4301 -0.1265 1.4290 C 0 0 0 0 0 0 -1.2107 -2.4411 -0.5186 C 0 0 0 0 0 0 -0.7228 -3.7105 -0.8949 C 0 0 0 0 0 0 -1.4462 -4.8758 -0.5742 C 0 0 0 0 0 0 -2.6671 -4.7777 0.1212 C 0 0 0 0 0 0 -3.1639 -3.5133 0.4933 C 0 0 0 0 0 0 -2.4389 -2.3489 0.1722 C 0 0 0 0 0 0 -3.3551 -5.8843 0.4267 N 0 0 0 0 0 0 5.0682 9.1930 -1.3751 Cl 0 0 0 0 0 0 2.6427 4.4350 2.4013 H 0 0 0 0 0 0 2.1143 5.8120 3.3639 H 0 0 0 0 0 0 1.1157 5.2521 2.0241 H 0 0 0 0 0 0 3.2070 7.8510 2.9144 H 0 0 0 0 0 0 4.4075 9.3966 1.3963 H 0 0 0 0 0 0 3.9285 6.6473 -1.8547 H 0 0 0 0 0 0 1.9008 4.2773 0.2137 H 0 0 0 0 0 0 2.8521 1.8904 -1.9057 H 0 0 0 0 0 0 1.4502 2.7703 -2.4846 H 0 0 0 0 0 0 -1.3388 0.4606 1.5615 H 0 0 0 0 0 0 -0.5671 -1.1115 1.8753 H 0 0 0 0 0 0 0.3923 0.3658 1.9482 H 0 0 0 0 0 0 0.2110 -3.7889 -1.4333 H 0 0 0 0 0 0 -1.0542 -5.8386 -0.8684 H 0 0 0 0 0 0 -4.1011 -3.4250 1.0232 H 0 0 0 0 0 0 -2.8331 -1.3834 0.4513 H 0 0 0 0 0 0 -4.2992 -5.8252 0.7800 H 0 0 0 0 0 0 -3.0893 -6.7778 0.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01142514 > -10.4271 > 6.51293e-05 > 1 > ZINC01142514-1299 $$$$ ZINC01142550 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.8344 -0.2215 -1.2515 C 0 0 0 0 0 0 2.5542 0.3551 -0.6823 C 0 0 0 0 0 0 1.9515 -0.2390 0.4449 C 0 0 0 0 0 0 0.7632 0.2986 0.9763 C 0 0 0 0 0 0 0.1510 1.4329 0.4040 C 0 0 0 0 0 0 0.7779 2.0184 -0.7328 C 0 0 0 0 0 0 1.9651 1.4908 -1.2728 C 0 0 0 0 0 0 -0.1577 3.4093 -1.2659 S 0 0 0 0 0 0 -1.3037 3.1021 0.0562 C 0 0 0 0 0 0 -1.0158 2.0505 0.8374 N 0 0 0 0 0 0 -2.4724 3.9678 0.2538 C 0 0 0 0 0 0 -2.8520 4.9319 -0.7079 C 0 0 0 0 0 0 -3.9778 5.7516 -0.4963 C 0 0 0 0 0 0 -4.7443 5.6318 0.6813 C 0 0 0 0 0 0 -4.3748 4.6606 1.6412 C 0 0 0 0 0 0 -3.2495 3.8414 1.4267 C 0 0 0 0 0 0 -5.8732 6.4852 0.8117 N 0 0 0 0 0 0 -6.6035 6.7949 1.8975 C 0 0 0 0 0 0 -6.3894 6.3646 3.0275 O 0 0 0 0 0 0 -7.7713 7.7582 1.6822 C 0 0 0 0 0 0 -7.7923 8.5892 0.0535 S 0 0 0 0 0 0 -9.2341 9.5700 0.2711 C 0 0 0 0 0 0 -9.6186 10.4485 -0.6609 N 0 0 0 0 0 0 -9.1750 10.6568 -1.5390 H 0 0 0 0 0 0 -10.7286 10.9744 -0.1316 C 0 0 0 0 0 0 -11.0450 10.4721 1.0606 N 0 0 0 0 0 0 -10.0546 9.5414 1.3263 N 0 0 0 0 0 0 3.8874 -0.0681 -2.3298 H 0 0 0 0 0 0 4.7001 0.2574 -0.7931 H 0 0 0 0 0 0 3.8974 -1.2940 -1.0637 H 0 0 0 0 0 0 2.3976 -1.1084 0.9075 H 0 0 0 0 0 0 0.3011 -0.1554 1.8387 H 0 0 0 0 0 0 2.4133 1.9629 -2.1343 H 0 0 0 0 0 0 -2.2908 5.0543 -1.6215 H 0 0 0 0 0 0 -4.2429 6.4788 -1.2497 H 0 0 0 0 0 0 -4.9412 4.5170 2.5490 H 0 0 0 0 0 0 -2.9842 3.1080 2.1746 H 0 0 0 0 0 0 -6.1572 6.9843 -0.0183 H 0 0 0 0 0 0 -8.6989 7.2004 1.8150 H 0 0 0 0 0 0 -7.7400 8.5141 2.4680 H 0 0 0 0 0 0 -11.3187 11.7363 -0.6208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC01142550 > -27.3509 > 9.68731e-05 > 1 > ZINC01142550-1300 $$$$ ZINC01142551 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1409 4.7387 -1.6413 C 0 0 0 0 0 0 -2.2474 3.8200 -1.1421 C 0 0 0 0 0 0 -3.3923 3.9713 -1.5622 O 0 0 0 0 0 0 -1.8751 2.8712 -0.2657 N 0 0 0 0 0 0 -2.6842 1.8848 0.3604 C 0 0 0 0 0 0 -2.0584 0.6988 0.7992 C 0 0 0 0 0 0 -2.8091 -0.3091 1.4343 C 0 0 0 0 0 0 -4.1918 -0.1378 1.6367 C 0 0 0 0 0 0 -4.8297 1.0469 1.2128 C 0 0 0 0 0 0 -4.0683 2.0604 0.5939 C 0 0 0 0 0 0 -6.2661 1.2181 1.4210 C 0 0 0 0 0 0 -6.8530 0.8952 2.5788 N 0 0 0 0 0 0 -8.1852 1.1974 2.4294 N 0 0 0 0 0 0 -8.3055 1.6702 1.1892 C 0 0 0 0 0 0 -7.1442 1.6926 0.5068 N 0 0 0 0 0 0 -6.9126 2.1163 -0.8669 C 0 0 0 0 0 0 -9.8219 2.2204 0.4736 S 0 0 0 0 0 0 -10.9365 1.9449 1.8957 C 0 0 0 0 0 0 -12.3977 2.3261 1.6528 C 0 0 0 0 0 0 -13.2154 2.1398 2.5497 O 0 0 0 0 0 0 -12.6928 2.8489 0.4515 N 0 0 0 0 0 0 -13.9277 3.2984 -0.0867 C 0 0 0 0 0 0 -15.1599 3.3089 0.6124 C 0 0 0 0 0 0 -16.3281 3.7794 -0.0198 C 0 0 0 0 0 0 -16.2777 4.2423 -1.3487 C 0 0 0 0 0 0 -15.0550 4.2348 -2.0466 C 0 0 0 0 0 0 -13.8874 3.7651 -1.4166 C 0 0 0 0 0 0 -12.7126 3.7605 -2.0927 F 0 0 0 0 0 0 -0.6636 5.2539 -0.8078 H 0 0 0 0 0 0 -0.3870 4.1703 -2.1856 H 0 0 0 0 0 0 -1.5496 5.4921 -2.3155 H 0 0 0 0 0 0 -0.8871 2.8132 -0.0783 H 0 0 0 0 0 0 -0.9998 0.5461 0.6463 H 0 0 0 0 0 0 -2.3255 -1.2170 1.7652 H 0 0 0 0 0 0 -4.7676 -0.9132 2.1230 H 0 0 0 0 0 0 -4.5628 2.9765 0.3088 H 0 0 0 0 0 0 -7.7827 1.8965 -1.4852 H 0 0 0 0 0 0 -6.7187 3.1889 -0.8935 H 0 0 0 0 0 0 -6.0586 1.5874 -1.2903 H 0 0 0 0 0 0 -10.9032 0.8922 2.1787 H 0 0 0 0 0 0 -10.5750 2.5167 2.7511 H 0 0 0 0 0 0 -11.9036 2.9274 -0.1771 H 0 0 0 0 0 0 -15.2386 2.9639 1.6318 H 0 0 0 0 0 0 -17.2644 3.7841 0.5199 H 0 0 0 0 0 0 -17.1748 4.6027 -1.8314 H 0 0 0 0 0 0 -15.0073 4.5885 -3.0656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC01142551 > -18.4244 > 0.000102079 > 1 > ZINC01142551-1301 $$$$ ZINC01142804 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0707 1.9233 -1.2434 C 0 0 0 0 0 0 -0.8557 3.3095 -1.1189 C 0 0 0 0 0 0 0.1858 3.8029 -0.3032 C 0 0 0 0 0 0 1.0238 2.8817 0.3748 C 0 0 0 0 0 0 0.8057 1.4947 0.2493 C 0 0 0 0 0 0 -0.2417 1.0163 -0.5580 C 0 0 0 0 0 0 1.6066 0.6062 0.9043 O 0 0 0 0 0 0 0.3457 5.2155 -0.2405 N 0 0 0 0 0 0 1.0366 5.9593 0.6420 C 0 0 0 0 0 0 1.6653 5.5185 1.6008 O 0 0 0 0 0 0 0.9570 7.4366 0.3917 C 0 0 0 0 0 0 -0.3155 8.0387 0.2553 C 0 0 0 0 0 0 -0.4272 9.4260 0.0499 C 0 0 0 0 0 0 0.7222 10.2326 -0.0265 C 0 0 0 0 0 0 1.9931 9.6414 0.1115 C 0 0 0 0 0 0 2.1192 8.2517 0.3220 C 0 0 0 0 0 0 3.7159 7.5979 0.4429 Cl 0 0 0 0 0 0 -2.0514 10.1614 -0.1196 S 0 0 0 0 0 0 -1.9103 11.4367 -0.8367 O 0 0 0 0 0 0 -2.9772 9.1220 -0.5940 O 0 0 0 0 0 0 -2.4637 10.5273 1.5199 N 0 0 0 0 0 0 -2.9761 9.4619 2.3995 C 0 0 0 0 0 0 -4.4255 9.7502 2.8210 C 0 0 0 0 0 0 -4.5455 10.7095 4.0134 C 0 0 0 0 0 0 -3.9458 12.1001 3.7622 C 0 0 0 0 0 0 -2.4231 12.0719 3.5521 C 0 0 0 0 0 0 -1.9952 11.8042 2.0958 C 0 0 0 0 0 0 -1.8725 1.5528 -1.8652 H 0 0 0 0 0 0 -1.5056 3.9870 -1.6540 H 0 0 0 0 0 0 1.8439 3.2219 0.9878 H 0 0 0 0 0 0 -0.4062 -0.0475 -0.6530 H 0 0 0 0 0 0 2.2661 1.0179 1.4420 H 0 0 0 0 0 0 -0.1502 5.7418 -0.9414 H 0 0 0 0 0 0 -1.2186 7.4489 0.3229 H 0 0 0 0 0 0 0.6212 11.2956 -0.1926 H 0 0 0 0 0 0 2.8806 10.2548 0.0499 H 0 0 0 0 0 0 -2.9620 8.5178 1.8544 H 0 0 0 0 0 0 -2.3183 9.3130 3.2558 H 0 0 0 0 0 0 -4.8993 8.8078 3.0983 H 0 0 0 0 0 0 -4.9948 10.1264 1.9692 H 0 0 0 0 0 0 -4.0785 10.2619 4.8916 H 0 0 0 0 0 0 -5.6011 10.8225 4.2634 H 0 0 0 0 0 0 -4.1648 12.7227 4.6305 H 0 0 0 0 0 0 -4.4379 12.5822 2.9161 H 0 0 0 0 0 0 -1.9478 11.3728 4.2407 H 0 0 0 0 0 0 -2.0282 13.0508 3.8272 H 0 0 0 0 0 0 -0.9072 11.8337 2.0310 H 0 0 0 0 0 0 -2.3541 12.6157 1.4603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01142804 > 9.70646 > 4.56596e-05 > 1 > ZINC01142804-1302 $$$$ ZINC01143213 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5159 -2.4130 -13.1323 C 0 0 0 0 0 0 2.7699 -2.0150 -11.8662 C 0 0 0 0 0 0 1.5645 -2.2349 -11.7848 O 0 0 0 0 0 0 3.5145 -1.4530 -10.8986 N 0 0 0 0 0 0 3.1080 -0.9771 -9.6225 C 0 0 0 0 0 0 1.7807 -0.5878 -9.3208 C 0 0 0 0 0 0 1.4539 -0.1069 -8.0382 C 0 0 0 0 0 0 2.4448 -0.0049 -7.0389 C 0 0 0 0 0 0 3.7716 -0.3718 -7.3453 C 0 0 0 0 0 0 4.1012 -0.8510 -8.6281 C 0 0 0 0 0 0 2.1163 0.4838 -5.7011 C 0 0 0 0 0 0 2.8598 1.4103 -5.0870 N 0 0 0 0 0 0 2.2602 1.6375 -3.8715 N 0 0 0 0 0 0 1.2067 0.8227 -3.8373 C 0 0 0 0 0 0 1.0735 0.0687 -4.9458 N 0 0 0 0 0 0 0.0653 -0.9392 -5.2364 C 0 0 0 0 0 0 0.0706 0.7147 -2.4907 S 0 0 0 0 0 0 0.9101 1.8318 -1.3117 C 0 0 0 0 0 0 0.2126 1.9773 0.0412 C 0 0 0 0 0 0 0.8085 2.5323 0.9603 O 0 0 0 0 0 0 -1.0300 1.4713 0.1339 N 0 0 0 0 0 0 -1.9278 1.4464 1.2352 C 0 0 0 0 0 0 -3.0269 0.5642 1.1496 C 0 0 0 0 0 0 -3.9687 0.4919 2.1944 C 0 0 0 0 0 0 -3.8241 1.3065 3.3317 C 0 0 0 0 0 0 -2.7389 2.1962 3.4226 C 0 0 0 0 0 0 -1.7949 2.2711 2.3796 C 0 0 0 0 0 0 -4.7303 1.2365 4.3340 F 0 0 0 0 0 0 4.2682 -3.1702 -12.9123 H 0 0 0 0 0 0 2.8229 -2.8269 -13.8657 H 0 0 0 0 0 0 4.0040 -1.5470 -13.5793 H 0 0 0 0 0 0 4.5030 -1.4091 -11.0857 H 0 0 0 0 0 0 0.9980 -0.6398 -10.0634 H 0 0 0 0 0 0 0.4379 0.1935 -7.8293 H 0 0 0 0 0 0 4.5397 -0.2819 -6.5899 H 0 0 0 0 0 0 5.1251 -1.1263 -8.8351 H 0 0 0 0 0 0 -0.8169 -0.4627 -5.6639 H 0 0 0 0 0 0 0.4549 -1.6761 -5.9390 H 0 0 0 0 0 0 -0.2192 -1.4637 -4.3242 H 0 0 0 0 0 0 1.9236 1.4689 -1.1353 H 0 0 0 0 0 0 0.9997 2.8243 -1.7545 H 0 0 0 0 0 0 -1.3319 0.9961 -0.7044 H 0 0 0 0 0 0 -3.1560 -0.0702 0.2850 H 0 0 0 0 0 0 -4.8053 -0.1875 2.1283 H 0 0 0 0 0 0 -2.6328 2.8242 4.2945 H 0 0 0 0 0 0 -0.9824 2.9745 2.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01143213 > -13.559 > 0.000105459 > 1 > ZINC01143213-1303 $$$$ ZINC01143231 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8027 -0.3939 -4.7743 C 0 0 0 0 0 0 5.3832 0.4229 -3.7072 N 0 0 0 0 0 0 6.6135 0.9155 -3.9784 C 0 0 0 0 0 0 6.8030 1.8145 -5.0518 C 0 0 0 0 0 0 8.0876 2.3113 -5.3449 C 0 0 0 0 0 0 9.1918 1.9130 -4.5692 C 0 0 0 0 0 0 9.0129 1.0145 -3.4993 C 0 0 0 0 0 0 7.7283 0.5159 -3.2084 C 0 0 0 0 0 0 10.4291 2.4026 -4.8624 O 0 0 0 0 0 0 4.6330 0.7057 -2.5561 C 0 0 0 0 0 0 5.0450 1.4349 -1.5768 N 0 0 0 0 0 0 4.0829 1.5239 -0.5827 C 0 0 0 0 0 0 4.2131 2.1481 0.4683 O 0 0 0 0 0 0 2.7723 0.7720 -0.8757 C 0 0 2 0 0 0 2.6876 -0.0131 -0.1227 H 0 0 0 0 0 0 2.9850 -0.0040 -2.4762 S 0 0 0 0 0 0 1.5454 1.7121 -0.8480 C 0 0 0 0 0 0 0.2445 0.9726 -0.5400 C 0 0 0 0 0 0 0.2018 0.2008 0.4144 O 0 0 0 0 0 0 -0.7975 1.2473 -1.3450 N 0 0 0 0 0 0 -2.1158 0.7153 -1.3208 C 0 0 0 0 0 0 -3.1184 1.4409 -2.0005 C 0 0 0 0 0 0 -4.4443 0.9669 -2.0359 C 0 0 0 0 0 0 -4.7784 -0.2420 -1.3991 C 0 0 0 0 0 0 -3.7850 -0.9791 -0.7298 C 0 0 0 0 0 0 -2.4583 -0.5077 -0.6925 C 0 0 0 0 0 0 -6.5689 -0.8810 -1.4504 Br 0 0 0 0 0 0 3.9297 0.0966 -5.2061 H 0 0 0 0 0 0 5.5140 -0.5729 -5.5821 H 0 0 0 0 0 0 4.5029 -1.3716 -4.3953 H 0 0 0 0 0 0 5.9624 2.1312 -5.6511 H 0 0 0 0 0 0 8.2261 3.0014 -6.1643 H 0 0 0 0 0 0 9.8497 0.7008 -2.8936 H 0 0 0 0 0 0 7.5959 -0.1696 -2.3839 H 0 0 0 0 0 0 11.1038 2.1127 -4.2683 H 0 0 0 0 0 0 1.4713 2.2624 -1.7863 H 0 0 0 0 0 0 1.6597 2.4629 -0.0648 H 0 0 0 0 0 0 -0.6307 1.9593 -2.0375 H 0 0 0 0 0 0 -2.8846 2.3720 -2.4955 H 0 0 0 0 0 0 -5.2091 1.5287 -2.5515 H 0 0 0 0 0 0 -4.0410 -1.9100 -0.2459 H 0 0 0 0 0 0 -1.7203 -1.1072 -0.1808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01143231 > 14_R_16_12_17_15 > -9.24508 > 0.000109839 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC01143231-1304 $$$$ ZINC01143232 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.9299 1.8011 -4.2581 C 0 0 0 0 0 0 -8.5147 2.7015 -3.2631 N 0 0 0 0 0 0 -9.6368 3.3390 -3.6683 C 0 0 0 0 0 0 -9.5952 4.2365 -4.7588 C 0 0 0 0 0 0 -10.7680 4.8846 -5.1916 C 0 0 0 0 0 0 -11.9906 4.6400 -4.5397 C 0 0 0 0 0 0 -12.0423 3.7442 -3.4540 C 0 0 0 0 0 0 -10.8695 3.0943 -3.0232 C 0 0 0 0 0 0 -13.1177 5.2749 -4.9675 O 0 0 0 0 0 0 -7.8634 2.9078 -2.0380 C 0 0 0 0 0 0 -8.2835 3.6990 -1.1117 N 0 0 0 0 0 0 -7.4307 3.6840 -0.0189 C 0 0 0 0 0 0 -7.5939 4.3370 1.0097 O 0 0 0 0 0 0 -6.2011 2.7698 -0.1650 C 0 0 1 0 0 0 -6.2974 1.9930 0.5951 H 0 0 0 0 0 0 -6.3359 1.9997 -1.7768 S 0 0 0 0 0 0 -4.8760 3.5501 -0.0066 C 0 0 0 0 0 0 -3.7192 2.6595 0.4436 C 0 0 0 0 0 0 -3.8769 1.9044 1.3994 O 0 0 0 0 0 0 -2.5702 2.7887 -0.2438 N 0 0 0 0 0 0 -1.3396 2.0971 -0.0744 C 0 0 0 0 0 0 -0.1863 2.6806 -0.6430 C 0 0 0 0 0 0 1.0655 2.0446 -0.5322 C 0 0 0 0 0 0 1.1744 0.8143 0.1409 C 0 0 0 0 0 0 0.0300 0.2180 0.7001 C 0 0 0 0 0 0 -1.2232 0.8517 0.5912 C 0 0 0 0 0 0 2.8654 -0.0436 0.2870 Br 0 0 0 0 0 0 -8.5668 1.6986 -5.1381 H 0 0 0 0 0 0 -6.9607 2.1717 -4.5937 H 0 0 0 0 0 0 -7.7979 0.8000 -3.8457 H 0 0 0 0 0 0 -8.6618 4.4359 -5.2638 H 0 0 0 0 0 0 -10.7295 5.5728 -6.0233 H 0 0 0 0 0 0 -12.9724 3.5473 -2.9421 H 0 0 0 0 0 0 -10.9139 2.4115 -2.1872 H 0 0 0 0 0 0 -13.8835 5.0813 -4.4497 H 0 0 0 0 0 0 -4.9787 4.3223 0.7571 H 0 0 0 0 0 0 -4.6326 4.0711 -0.9329 H 0 0 0 0 0 0 -2.5706 3.5042 -0.9526 H 0 0 0 0 0 0 -0.2466 3.6252 -1.1634 H 0 0 0 0 0 0 1.9459 2.4980 -0.9631 H 0 0 0 0 0 0 0.1133 -0.7293 1.2120 H 0 0 0 0 0 0 -2.0815 0.3574 1.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01143232 > 14_S_16_12_17_15 > -9.24508 > 0.000101621 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC01143232-1305 $$$$ ZINC01143856 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.5680 -1.9425 -6.0931 C 0 0 0 0 0 0 0.6412 -0.4090 -6.0470 C 0 0 0 0 0 0 -0.4088 0.2375 -6.9627 C 0 0 0 0 0 0 0.5315 0.1109 -4.6203 C 0 0 0 0 0 0 1.6021 0.8221 -4.0399 C 0 0 0 0 0 0 1.5067 1.3057 -2.7202 C 0 0 0 0 0 0 0.3331 1.0836 -1.9584 C 0 0 0 0 0 0 -0.7350 0.3714 -2.5442 C 0 0 0 0 0 0 -0.6378 -0.1108 -3.8626 C 0 0 0 0 0 0 -2.3267 0.0571 -1.5455 Br 0 0 0 0 0 0 0.1584 1.5210 -0.6639 O 0 0 0 0 0 0 1.2097 2.2529 -0.0381 C 0 0 0 0 0 0 0.7849 2.6335 1.3827 C 0 0 0 0 0 0 1.5305 3.3322 2.0662 O 0 0 0 0 0 0 -0.4116 2.1644 1.7775 N 0 0 0 0 0 0 -1.1074 2.3268 3.0051 C 0 0 0 0 0 0 -0.5171 2.8349 4.1871 C 0 0 0 0 0 0 -1.2766 2.9547 5.3678 C 0 0 0 0 0 0 -2.6377 2.5743 5.3872 C 0 0 0 0 0 0 -3.2166 2.0440 4.2157 C 0 0 0 0 0 0 -2.4590 1.9236 3.0345 C 0 0 0 0 0 0 -3.4570 2.6857 6.6393 C 0 0 0 0 0 0 -4.3737 1.9133 6.8912 O 0 0 0 0 0 0 -3.1823 3.7172 7.4267 N 0 0 0 0 0 0 -0.3925 -2.3135 -5.7349 H 0 0 0 0 0 0 0.7050 -2.3118 -7.1098 H 0 0 0 0 0 0 1.3473 -2.3889 -5.4745 H 0 0 0 0 0 0 1.6216 -0.1231 -6.4314 H 0 0 0 0 0 0 -0.3164 1.3241 -6.9556 H 0 0 0 0 0 0 -0.2884 -0.0949 -7.9941 H 0 0 0 0 0 0 -1.4243 -0.0107 -6.6535 H 0 0 0 0 0 0 2.5061 1.0020 -4.6044 H 0 0 0 0 0 0 2.3501 1.8444 -2.3164 H 0 0 0 0 0 0 -1.4697 -0.6528 -4.2868 H 0 0 0 0 0 0 2.1187 1.6523 0.0193 H 0 0 0 0 0 0 1.4289 3.1660 -0.5935 H 0 0 0 0 0 0 -0.8890 1.6450 1.0530 H 0 0 0 0 0 0 0.5210 3.1285 4.2188 H 0 0 0 0 0 0 -0.7960 3.3267 6.2602 H 0 0 0 0 0 0 -4.2507 1.7283 4.2248 H 0 0 0 0 0 0 -2.9300 1.5178 2.1505 H 0 0 0 0 0 0 -2.4690 4.3729 7.1573 H 0 0 0 0 0 0 -3.7372 3.8363 8.2578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01143856 > -17.5724 > 8.77823e-05 > 1 > ZINC01143856-1306 $$$$ ZINC01144364 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5352 -4.2238 1.1495 C 0 0 0 0 0 0 -1.3050 -4.3718 1.8167 C 0 0 0 0 0 0 -0.5717 -3.2308 2.1921 C 0 0 0 0 0 0 -1.0664 -1.9449 1.9015 C 0 0 0 0 0 0 -2.3002 -1.7834 1.2321 C 0 0 0 0 0 0 -3.0325 -2.9384 0.8575 C 0 0 0 0 0 0 -2.7170 -0.4936 0.9832 O 0 0 0 0 0 0 -3.9605 -0.2914 0.3146 C 0 0 0 0 0 0 -4.2119 1.2102 0.1547 C 0 0 0 0 0 0 -5.2681 1.5938 -0.3426 O 0 0 0 0 0 0 -3.2296 2.0156 0.5945 N 0 0 0 0 0 0 -3.1365 3.4326 0.6049 C 0 0 0 0 0 0 -2.0903 3.9984 1.3878 C 0 0 0 0 0 0 -1.8993 5.3991 1.4614 C 0 0 0 0 0 0 -2.7834 6.1996 0.7227 C 0 0 0 0 0 0 -3.7879 5.6642 -0.0404 C 0 0 0 0 0 0 -4.0067 4.2809 -0.1357 C 0 0 0 0 0 0 -4.5065 6.7936 -0.6777 C 0 0 0 0 0 0 -5.4668 6.6917 -1.4407 O 0 0 0 0 0 0 -3.8969 7.9245 -0.2497 N 0 0 0 0 0 0 -2.8570 7.6753 0.5827 C 0 0 0 0 0 0 -2.1152 8.4781 1.1492 O 0 0 0 0 0 0 -4.2704 9.2636 -0.7057 C 0 0 0 0 0 0 -3.7555 9.5091 -2.1321 C 0 0 1 0 0 0 -4.2235 8.8166 -2.8342 H 0 0 0 0 0 0 -3.9649 10.9364 -2.6341 C 0 0 0 0 0 0 -2.8190 11.0900 -3.6092 C 0 0 0 0 0 0 -1.7028 10.3433 -2.8879 C 0 0 0 0 0 0 -2.3488 9.2864 -2.1850 O 0 0 0 0 0 0 -0.1498 -0.5578 2.3717 Cl 0 0 0 0 0 0 -3.1000 -5.0988 0.8602 H 0 0 0 0 0 0 -0.9238 -5.3580 2.0405 H 0 0 0 0 0 0 0.3731 -3.3383 2.7044 H 0 0 0 0 0 0 -3.9794 -2.8672 0.3445 H 0 0 0 0 0 0 -4.7824 -0.7234 0.8875 H 0 0 0 0 0 0 -3.9468 -0.7490 -0.6756 H 0 0 0 0 0 0 -2.4629 1.5057 1.0126 H 0 0 0 0 0 0 -1.4231 3.3561 1.9453 H 0 0 0 0 0 0 -1.1100 5.8390 2.0548 H 0 0 0 0 0 0 -4.8076 3.9122 -0.7602 H 0 0 0 0 0 0 -5.3557 9.3722 -0.6753 H 0 0 0 0 0 0 -3.8676 10.0173 -0.0269 H 0 0 0 0 0 0 -4.9431 11.0857 -3.0922 H 0 0 0 0 0 0 -3.8553 11.6541 -1.8197 H 0 0 0 0 0 0 -2.5681 12.1295 -3.8220 H 0 0 0 0 0 0 -3.0556 10.5928 -4.5510 H 0 0 0 0 0 0 -1.2144 10.9952 -2.1623 H 0 0 0 0 0 0 -0.9411 9.9645 -3.5701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01144364 > 24_R_29_23_26_25 > 29.4996 > 0.000111047 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC01144364-1307 $$$$ ZINC01144366 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.4932 3.5670 1.5793 C 0 0 0 0 0 0 3.9286 4.6953 2.2028 C 0 0 0 0 0 0 2.5297 4.8116 2.3035 C 0 0 0 0 0 0 1.6969 3.8028 1.7824 C 0 0 0 0 0 0 2.2518 2.6654 1.1542 C 0 0 0 0 0 0 3.6622 2.5563 1.0571 C 0 0 0 0 0 0 1.3717 1.7221 0.6696 O 0 0 0 0 0 0 1.8952 0.5587 0.0321 C 0 0 0 0 0 0 0.7384 -0.3378 -0.4169 C 0 0 0 0 0 0 0.9862 -1.4227 -0.9383 O 0 0 0 0 0 0 -0.4953 0.1454 -0.1887 N 0 0 0 0 0 0 -1.7712 -0.4141 -0.4648 C 0 0 0 0 0 0 -1.9745 -1.5343 -1.3284 C 0 0 0 0 0 0 -3.2729 -2.0418 -1.5770 C 0 0 0 0 0 0 -4.3433 -1.3931 -0.9432 C 0 0 0 0 0 0 -4.1555 -0.3145 -0.1196 C 0 0 0 0 0 0 -2.8841 0.2157 0.1484 C 0 0 0 0 0 0 -5.4910 0.1079 0.3640 C 0 0 0 0 0 0 -5.7066 1.0506 1.1257 O 0 0 0 0 0 0 -6.3861 -0.7427 -0.1913 N 0 0 0 0 0 0 -5.8012 -1.6682 -0.9908 C 0 0 0 0 0 0 -6.3307 -2.5817 -1.6235 O 0 0 0 0 0 0 -7.8331 -0.6208 -0.0125 C 0 0 0 0 0 0 -8.3831 0.5424 -0.8521 C 0 0 2 0 0 0 -7.9703 1.4927 -0.5087 H 0 0 0 0 0 0 -9.9077 0.6408 -0.8593 C 0 0 0 0 0 0 -10.1702 1.2656 -2.2115 C 0 0 0 0 0 0 -9.1196 0.5760 -3.0739 C 0 0 0 0 0 0 -8.0006 0.3793 -2.2154 O 0 0 0 0 0 0 -0.0178 3.9658 1.9169 Cl 0 0 0 0 0 0 5.5674 3.4758 1.5009 H 0 0 0 0 0 0 4.5663 5.4705 2.6033 H 0 0 0 0 0 0 2.0907 5.6752 2.7809 H 0 0 0 0 0 0 4.1336 1.7071 0.5865 H 0 0 0 0 0 0 2.5280 -0.0064 0.7181 H 0 0 0 0 0 0 2.4855 0.8299 -0.8443 H 0 0 0 0 0 0 -0.4835 1.0353 0.2918 H 0 0 0 0 0 0 -1.1460 -2.0205 -1.8210 H 0 0 0 0 0 0 -3.4378 -2.8888 -2.2281 H 0 0 0 0 0 0 -2.7772 1.0699 0.8028 H 0 0 0 0 0 0 -8.3257 -1.5527 -0.2958 H 0 0 0 0 0 0 -8.0609 -0.4621 1.0426 H 0 0 0 0 0 0 -10.3608 -0.3508 -0.8175 H 0 0 0 0 0 0 -10.2987 1.2303 -0.0295 H 0 0 0 0 0 0 -9.9803 2.3392 -2.1751 H 0 0 0 0 0 0 -11.1873 1.1075 -2.5711 H 0 0 0 0 0 0 -8.8511 1.1576 -3.9563 H 0 0 0 0 0 0 -9.4786 -0.3991 -3.4063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01144366 > 24_S_29_23_26_25 > 29.5053 > 7.88552e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC01144366-1308 $$$$ ZINC01144373 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2298 5.2288 0.2315 C 0 0 0 0 0 0 0.7731 4.0039 0.5322 C 0 0 0 0 0 0 -0.2265 3.7117 1.6349 C 0 0 0 0 0 0 -1.3836 2.9400 1.1643 N 0 0 0 0 0 0 -1.3279 1.5409 1.1791 C 0 0 0 0 0 0 -2.4029 0.8251 0.7906 C 0 0 0 0 0 0 -3.6259 1.4897 0.3423 C 0 0 0 0 0 0 -4.6183 0.8422 0.0163 O 0 0 0 0 0 0 -3.6130 2.8835 0.2890 N 0 0 0 0 0 0 -2.5599 3.5460 0.6670 C 0 0 0 0 0 0 -2.4906 5.3714 0.5814 S 0 0 0 0 0 0 -4.1344 5.7481 -0.0989 C 0 0 0 0 0 0 -4.3946 7.2416 -0.3509 C 0 0 0 0 0 0 -3.4189 7.9764 -0.5246 O 0 0 0 0 0 0 -5.6780 7.6953 -0.4197 N 0 0 0 0 0 0 -6.8157 6.8266 -0.3445 C 0 0 0 0 0 0 -6.9847 5.7735 -1.2770 C 0 0 0 0 0 0 -8.0819 4.8966 -1.1747 C 0 0 0 0 0 0 -9.0310 5.0711 -0.1503 C 0 0 0 0 0 0 -8.8926 6.1353 0.7601 C 0 0 0 0 0 0 -7.7995 7.0161 0.6544 C 0 0 0 0 0 0 -7.6850 8.3739 1.7654 S 0 0 0 0 0 0 -6.8854 9.5336 0.7088 C 0 0 0 0 0 0 -5.9818 9.0909 -0.2873 C 0 0 0 0 0 0 -5.3891 10.0522 -1.1428 C 0 0 0 0 0 0 -5.6763 11.4226 -0.9909 C 0 0 0 0 0 0 -6.5616 11.8501 0.0160 C 0 0 0 0 0 0 -7.1661 10.9045 0.8651 C 0 0 0 0 0 0 -0.2025 0.8374 1.5773 N 0 0 0 0 0 0 1.9432 5.3782 -0.5657 H 0 0 0 0 0 0 0.8945 6.1015 0.7739 H 0 0 0 0 0 0 1.1256 3.1527 -0.0329 H 0 0 0 0 0 0 -0.5286 4.6351 2.1283 H 0 0 0 0 0 0 0.2878 3.1580 2.4193 H 0 0 0 0 0 0 -2.3838 -0.2546 0.7962 H 0 0 0 0 0 0 -4.2398 5.2120 -1.0410 H 0 0 0 0 0 0 -4.8695 5.3486 0.5999 H 0 0 0 0 0 0 -6.2745 5.6268 -2.0779 H 0 0 0 0 0 0 -8.1954 4.0876 -1.8828 H 0 0 0 0 0 0 -9.8721 4.3975 -0.0700 H 0 0 0 0 0 0 -9.6319 6.2845 1.5338 H 0 0 0 0 0 0 -4.6993 9.7435 -1.9155 H 0 0 0 0 0 0 -5.2103 12.1462 -1.6445 H 0 0 0 0 0 0 -6.7794 12.9015 0.1360 H 0 0 0 0 0 0 -7.8522 11.2293 1.6336 H 0 0 0 0 0 0 -0.1703 -0.1719 1.5846 H 0 0 0 0 0 0 0.6448 1.3061 1.8629 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01144373 > 44.7098 > 8.22566e-05 > 1 > ZINC01144373-1309 $$$$ ZINC01144481 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.9915 -1.6828 2.1639 C 0 0 0 0 0 0 2.1357 -1.0480 1.0731 C 0 0 0 0 0 0 2.5556 -1.0706 -0.2842 C 0 0 0 0 0 0 1.7385 -0.4724 -1.2738 C 0 0 0 0 0 0 0.5289 0.1522 -0.9234 C 0 0 0 0 0 0 0.1140 0.1715 0.4187 C 0 0 0 0 0 0 0.9065 -0.4284 1.4142 C 0 0 0 0 0 0 0.3324 -0.3964 3.0449 Cl 0 0 0 0 0 0 3.7588 -1.7500 -0.6293 N 0 0 0 0 0 0 4.6224 -1.4544 -1.6190 C 0 0 0 0 0 0 4.4842 -0.5186 -2.4038 O 0 0 0 0 0 0 5.8536 -2.3490 -1.7470 C 0 0 0 0 0 0 7.1321 -1.9690 -0.5061 S 0 0 0 0 0 0 7.8528 -3.5390 -0.1192 C 0 0 0 0 0 0 7.1943 -4.5810 0.4309 C 0 0 0 0 0 0 7.9385 -5.8700 0.7542 C 0 0 2 0 0 0 8.3237 -5.7284 1.7649 H 0 0 0 0 0 0 9.1610 -6.0568 -0.1741 C 0 0 0 0 0 0 9.9258 -4.7454 -0.4023 C 0 0 0 0 0 0 11.1350 -4.7548 -0.5995 O 0 0 0 0 0 0 9.2158 -3.6060 -0.4210 N 0 0 0 0 0 0 7.0443 -7.0660 0.7814 C 0 0 0 0 0 0 6.7612 -8.0133 1.7254 C 0 0 0 0 0 0 5.8146 -8.8953 1.1346 C 0 0 0 0 0 0 5.5937 -8.4227 -0.1277 C 0 0 0 0 0 0 6.3392 -7.3083 -0.3593 O 0 0 0 0 0 0 5.7991 -4.4928 0.7234 C 0 0 0 0 0 0 4.6677 -4.3162 0.9034 N 0 0 0 0 0 0 4.0536 -1.6471 1.9249 H 0 0 0 0 0 0 2.8810 -1.1659 3.1163 H 0 0 0 0 0 0 2.7022 -2.7241 2.3073 H 0 0 0 0 0 0 2.0222 -0.4911 -2.3162 H 0 0 0 0 0 0 -0.0838 0.6084 -1.6870 H 0 0 0 0 0 0 -0.8195 0.6434 0.6884 H 0 0 0 0 0 0 4.0195 -2.5102 -0.0110 H 0 0 0 0 0 0 5.5438 -3.3912 -1.6878 H 0 0 0 0 0 0 6.2877 -2.2186 -2.7388 H 0 0 0 0 0 0 9.8353 -6.8141 0.2272 H 0 0 0 0 0 0 8.8371 -6.4142 -1.1523 H 0 0 0 0 0 0 9.7013 -2.7505 -0.6500 H 0 0 0 0 0 0 7.1807 -8.0667 2.7200 H 0 0 0 0 0 0 5.3528 -9.7668 1.5763 H 0 0 0 0 0 0 4.9700 -8.7427 -0.9506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC01144481 > 16_S_22_15_18_17 > -0.579161 > 0.000142605 > 1 > 16_S_22_15_18_17 > 16_S_22_15_18_17 > ZINC01144481-1310 $$$$ ZINC01144483 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8770 2.3309 -1.9873 C 0 0 0 0 0 0 1.1444 1.5466 -0.7051 C 0 0 0 0 0 0 0.9997 2.1771 0.5599 C 0 0 0 0 0 0 1.2448 1.4341 1.7401 C 0 0 0 0 0 0 1.6425 0.0878 1.6677 C 0 0 0 0 0 0 1.7851 -0.5349 0.4165 C 0 0 0 0 0 0 1.5336 0.1835 -0.7665 C 0 0 0 0 0 0 1.7005 -0.6479 -2.2732 Cl 0 0 0 0 0 0 0.5583 3.5303 0.5937 N 0 0 0 0 0 0 0.7162 4.4646 1.5488 C 0 0 0 0 0 0 1.2860 4.2756 2.6199 O 0 0 0 0 0 0 0.1362 5.8527 1.2635 C 0 0 0 0 0 0 -0.2092 6.1881 -0.4980 S 0 0 0 0 0 0 -1.0270 7.7647 -0.5518 C 0 0 0 0 0 0 -1.6933 8.2197 -1.6350 C 0 0 0 0 0 0 -2.3588 9.5874 -1.6280 C 0 0 1 0 0 0 -3.2948 9.4904 -2.1794 H 0 0 0 0 0 0 -2.7020 10.0336 -0.1847 C 0 0 0 0 0 0 -1.6236 9.6519 0.8385 C 0 0 0 0 0 0 -1.4571 10.3205 1.8520 O 0 0 0 0 0 0 -0.9199 8.5317 0.6151 N 0 0 0 0 0 0 -1.5008 10.5837 -2.3413 C 0 0 0 0 0 0 -1.7232 11.4378 -3.3855 C 0 0 0 0 0 0 -0.5033 12.1378 -3.5979 C 0 0 0 0 0 0 0.3732 11.6607 -2.6656 C 0 0 0 0 0 0 -0.2199 10.7117 -1.8926 O 0 0 0 0 0 0 -1.8355 7.4329 -2.8180 C 0 0 0 0 0 0 -1.9836 6.7800 -3.7623 N 0 0 0 0 0 0 -0.1944 2.3786 -2.1821 H 0 0 0 0 0 0 1.2644 3.3474 -1.9196 H 0 0 0 0 0 0 1.3561 1.8858 -2.8580 H 0 0 0 0 0 0 1.1237 1.8745 2.7189 H 0 0 0 0 0 0 1.8298 -0.4687 2.5745 H 0 0 0 0 0 0 2.0830 -1.5718 0.3611 H 0 0 0 0 0 0 0.1340 3.8693 -0.2564 H 0 0 0 0 0 0 -0.7851 5.9558 1.8374 H 0 0 0 0 0 0 0.8390 6.5968 1.6393 H 0 0 0 0 0 0 -2.9006 11.1054 -0.1422 H 0 0 0 0 0 0 -3.6177 9.5381 0.1381 H 0 0 0 0 0 0 -0.2384 8.2762 1.3116 H 0 0 0 0 0 0 -2.6496 11.5476 -3.9310 H 0 0 0 0 0 0 -0.2930 12.8968 -4.3378 H 0 0 0 0 0 0 1.4046 11.8760 -2.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC01144483 > 16_R_22_15_18_17 > 4.54964 > 8.8783e-05 > 1 > 16_R_22_15_18_17 > 16_R_22_15_18_17 > ZINC01144483-1311 $$$$ ZINC01144487 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.7356 -0.8882 -4.4978 C 0 0 0 0 0 0 6.4147 -1.3037 -3.9380 C 0 0 0 0 0 0 6.0162 -1.6875 -2.6729 C 0 0 0 0 0 0 4.6251 -1.9489 -2.8562 C 0 0 0 0 0 0 3.6375 -2.3959 -1.9474 C 0 0 0 0 0 0 2.2935 -2.5538 -2.3659 C 0 0 0 0 0 0 1.9312 -2.2983 -3.7197 C 0 0 0 0 0 0 0.6002 -2.4479 -4.1827 C 0 0 0 0 0 0 0.2757 -2.1840 -5.5284 C 0 0 0 0 0 0 1.2725 -1.7654 -6.4297 C 0 0 0 0 0 0 2.5982 -1.6069 -5.9853 C 0 0 0 0 0 0 2.9242 -1.8699 -4.6399 C 0 0 0 0 0 0 4.2402 -1.7060 -4.1799 C 0 0 0 0 0 0 5.3753 -1.3014 -4.8570 O 0 0 0 0 0 0 1.3646 -2.9457 -1.4728 N 0 0 0 0 0 0 1.2093 -2.4968 0.1822 S 0 0 0 0 0 0 2.2438 -3.2489 0.9068 O 0 0 0 0 0 0 -0.2199 -2.6665 0.4776 O 0 0 0 0 0 0 1.6100 -0.7489 0.1827 C 0 0 0 0 0 0 0.6587 0.1788 -0.2845 C 0 0 0 0 0 0 0.9807 1.5513 -0.3149 C 0 0 0 0 0 0 2.2490 1.9878 0.1193 C 0 0 0 0 0 0 3.1971 1.0555 0.5876 C 0 0 0 0 0 0 2.8779 -0.3172 0.6217 C 0 0 0 0 0 0 2.6422 3.6654 0.0769 Cl 0 0 0 0 0 0 6.8561 -1.7863 -1.4503 C 0 0 0 0 0 0 8.0766 -1.6235 -1.4749 O 0 0 0 0 0 0 6.1583 -2.0456 -0.3354 O 0 0 0 0 0 0 6.8435 -2.1841 0.8965 C 0 0 0 0 0 0 7.6566 -0.6388 -5.5561 H 0 0 0 0 0 0 8.1195 -0.0133 -3.9731 H 0 0 0 0 0 0 8.4673 -1.6896 -4.3943 H 0 0 0 0 0 0 3.9039 -2.6266 -0.9289 H 0 0 0 0 0 0 -0.1915 -2.7639 -3.5211 H 0 0 0 0 0 0 -0.7423 -2.3033 -5.8712 H 0 0 0 0 0 0 1.0212 -1.5641 -7.4612 H 0 0 0 0 0 0 3.3651 -1.2825 -6.6743 H 0 0 0 0 0 0 0.4996 -3.2842 -1.8578 H 0 0 0 0 0 0 -0.3080 -0.1697 -0.6178 H 0 0 0 0 0 0 0.2580 2.2703 -0.6727 H 0 0 0 0 0 0 4.1681 1.3950 0.9177 H 0 0 0 0 0 0 3.5993 -1.0405 0.9735 H 0 0 0 0 0 0 7.5640 -3.0018 0.8504 H 0 0 0 0 0 0 7.3744 -1.2661 1.1517 H 0 0 0 0 0 0 6.1327 -2.4010 1.6939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01144487 > -0.2405 > 6.90195e-05 > 1 > ZINC01144487-1312 $$$$ ZINC01144591 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3843 1.1376 -0.1144 C 0 0 0 0 0 0 -1.0323 1.5233 1.2237 C 0 0 0 0 0 0 -1.3603 3.0225 1.2852 C 0 0 0 0 0 0 -0.1726 1.0918 2.4041 C 0 0 0 0 0 0 1.1206 1.6265 2.5856 C 0 0 0 0 0 0 1.9108 1.2226 3.6793 C 0 0 0 0 0 0 1.4226 0.2777 4.6101 C 0 0 0 0 0 0 0.1281 -0.2543 4.4239 C 0 0 0 0 0 0 -0.6639 0.1486 3.3305 C 0 0 0 0 0 0 2.2388 -0.1588 5.7644 C 0 0 0 0 0 0 3.4069 0.2670 6.0235 N 0 0 0 0 0 0 3.9694 -0.3186 7.1893 N 0 0 0 0 0 0 5.2081 0.0206 7.3135 C 0 0 0 0 0 0 5.9224 -0.4415 8.3970 N 0 0 0 0 0 0 7.1986 -0.0783 8.5307 C 0 0 0 0 0 0 7.8902 -0.3985 9.4935 O 0 0 0 0 0 0 7.7324 0.7818 7.3915 C 0 0 1 0 0 0 8.4566 0.1694 6.8524 H 0 0 0 0 0 0 6.3134 1.0654 6.3187 S 0 0 0 0 0 0 8.3681 2.0959 7.8973 C 0 0 0 0 0 0 9.3701 2.6819 6.9049 C 0 0 0 0 0 0 10.2107 1.9466 6.3934 O 0 0 0 0 0 0 9.2684 4.0033 6.6748 N 0 0 0 0 0 0 10.0343 4.8296 5.8069 C 0 0 0 0 0 0 9.9709 6.2238 6.0215 C 0 0 0 0 0 0 10.6861 7.1099 5.1928 C 0 0 0 0 0 0 11.4670 6.6101 4.1342 C 0 0 0 0 0 0 11.5277 5.2231 3.9040 C 0 0 0 0 0 0 10.8132 4.3355 4.7319 C 0 0 0 0 0 0 -0.1985 0.0641 -0.1616 H 0 0 0 0 0 0 0.5690 1.6451 -0.2632 H 0 0 0 0 0 0 -1.0306 1.3965 -0.9534 H 0 0 0 0 0 0 -1.9792 0.9850 1.2881 H 0 0 0 0 0 0 -2.0233 3.3136 0.4702 H 0 0 0 0 0 0 -1.8603 3.2732 2.2214 H 0 0 0 0 0 0 -0.4620 3.6361 1.2152 H 0 0 0 0 0 0 1.5143 2.3494 1.8861 H 0 0 0 0 0 0 2.8996 1.6421 3.8017 H 0 0 0 0 0 0 -0.2670 -0.9784 5.1218 H 0 0 0 0 0 0 -1.6514 -0.2724 3.2083 H 0 0 0 0 0 0 1.7646 -0.9014 6.4147 H 0 0 0 0 0 0 5.4815 -1.0215 9.0906 H 0 0 0 0 0 0 7.5910 2.8198 8.1436 H 0 0 0 0 0 0 8.9225 1.9163 8.8197 H 0 0 0 0 0 0 8.5736 4.4848 7.2213 H 0 0 0 0 0 0 9.3781 6.6289 6.8285 H 0 0 0 0 0 0 10.6358 8.1745 5.3692 H 0 0 0 0 0 0 12.0166 7.2887 3.4976 H 0 0 0 0 0 0 12.1217 4.8353 3.0892 H 0 0 0 0 0 0 10.8738 3.2793 4.5162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01144591 > 17_S_19_15_20_18 > -21.772 > 8.04865e-05 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC01144591-1313 $$$$ ZINC01145171 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.2554 3.5987 -2.8979 C 0 0 0 0 0 0 -0.7222 3.4040 -1.4498 C 0 0 0 0 0 0 -1.3566 4.6756 -0.8676 C 0 0 0 0 0 0 -1.6750 2.2925 -1.3957 N 0 0 1 0 0 0 -1.4927 1.0221 -0.2523 S 0 0 0 0 0 0 -2.5664 0.0580 -0.5276 O 0 0 0 0 0 0 -0.0798 0.6170 -0.2609 O 0 0 0 0 0 0 -1.8609 1.8381 1.2989 C 0 0 0 0 0 0 -0.8119 2.3164 2.1056 C 0 0 0 0 0 0 -1.1037 2.9725 3.3185 C 0 0 0 0 0 0 -2.4500 3.1505 3.7307 C 0 0 0 0 0 0 -3.4881 2.6606 2.9102 C 0 0 0 0 0 0 -3.1997 2.0054 1.6966 C 0 0 0 0 0 0 -2.8258 3.7770 4.8977 O 0 0 0 0 0 0 -1.7994 4.3005 5.7422 C 0 0 0 0 0 0 -2.4275 4.9578 6.9736 C 0 0 0 0 0 0 -1.7148 5.5923 7.7469 O 0 0 0 0 0 0 -3.7540 4.7932 7.1148 N 0 0 0 0 0 0 -4.6334 5.2686 8.1265 C 0 0 0 0 0 0 -6.0175 5.2066 7.8565 C 0 0 0 0 0 0 -6.9522 5.6481 8.8129 C 0 0 0 0 0 0 -6.5140 6.1495 10.0521 C 0 0 0 0 0 0 -5.1351 6.2068 10.3378 C 0 0 0 0 0 0 -4.1993 5.7659 9.3809 C 0 0 0 0 0 0 -4.5833 6.8097 11.8588 Cl 0 0 0 0 0 0 -7.4246 6.5693 10.9623 F 0 0 0 0 0 0 -1.0845 3.8537 -3.5587 H 0 0 0 0 0 0 0.4847 4.3963 -2.9692 H 0 0 0 0 0 0 0.2082 2.6892 -3.2832 H 0 0 0 0 0 0 0.1528 3.1437 -0.8508 H 0 0 0 0 0 0 -2.2340 4.9845 -1.4370 H 0 0 0 0 0 0 -1.6623 4.5355 0.1694 H 0 0 0 0 0 0 -0.6476 5.5043 -0.8847 H 0 0 0 0 0 0 -2.6520 2.5345 -1.5449 H 0 0 0 0 0 0 0.2113 2.1760 1.7874 H 0 0 0 0 0 0 -0.2742 3.3255 3.9125 H 0 0 0 0 0 0 -4.5168 2.7856 3.2155 H 0 0 0 0 0 0 -3.9945 1.6250 1.0712 H 0 0 0 0 0 0 -1.1324 3.5055 6.0790 H 0 0 0 0 0 0 -1.2084 5.0492 5.2123 H 0 0 0 0 0 0 -4.1684 4.2866 6.3451 H 0 0 0 0 0 0 -6.3772 4.8254 6.9115 H 0 0 0 0 0 0 -8.0102 5.6040 8.6018 H 0 0 0 0 0 0 -3.1533 5.8154 9.6416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01145171 > -0.934411 > 7.31288e-05 > 1 > 4_S_5_2_34 > 4_S_5_2_34 > ZINC01145171-1314 $$$$ ZINC01145503 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.6965 -10.7620 -0.8166 C 0 0 0 0 0 0 -0.1538 -9.3921 -0.4515 C 0 0 0 0 0 0 1.0058 -9.2969 0.3444 C 0 0 0 0 0 0 1.5306 -8.0403 0.6989 C 0 0 0 0 0 0 0.8958 -6.8539 0.2627 C 0 0 0 0 0 0 -0.2605 -6.9537 -0.5394 C 0 0 0 0 0 0 -0.7911 -8.2110 -0.8978 C 0 0 0 0 0 0 -2.0403 -8.2752 -1.7585 C 0 0 0 0 0 0 1.3608 -5.5443 0.5626 N 0 0 0 0 0 0 2.3019 -5.1266 1.4274 C 0 0 0 0 0 0 2.9617 -5.8633 2.1562 O 0 0 0 0 0 0 2.5441 -3.6193 1.4946 C 0 0 0 0 0 0 1.4403 -2.6159 0.4472 S 0 0 0 0 0 0 1.9438 -0.9579 0.7287 C 0 0 0 0 0 0 1.3123 0.0618 0.0950 N 0 0 0 0 0 0 2.0009 1.0964 0.5905 C 0 0 0 0 0 0 2.9501 0.6735 1.4413 N 0 0 0 0 0 0 3.5907 1.2839 1.9341 H 0 0 0 0 0 0 2.9383 -0.6748 1.5534 N 0 0 0 0 0 0 1.7434 2.5037 0.2424 C 0 0 0 0 0 0 0.7031 2.7881 -0.6738 C 0 0 0 0 0 0 0.4059 4.1099 -1.0482 C 0 0 0 0 0 0 1.1502 5.1699 -0.5073 C 0 0 0 0 0 0 2.1880 4.9068 0.4048 C 0 0 0 0 0 0 2.5017 3.5776 0.7939 C 0 0 0 0 0 0 3.5168 3.2902 1.6888 O 0 0 0 0 0 0 4.2716 4.3627 2.2386 C 0 0 0 0 0 0 -0.7065 -10.8927 -1.8987 H 0 0 0 0 0 0 -0.0867 -11.5585 -0.3894 H 0 0 0 0 0 0 -1.7130 -10.8822 -0.4415 H 0 0 0 0 0 0 1.5062 -10.1894 0.6905 H 0 0 0 0 0 0 2.4249 -8.0172 1.3022 H 0 0 0 0 0 0 -0.7517 -6.0551 -0.8833 H 0 0 0 0 0 0 -1.8357 -8.8055 -2.6887 H 0 0 0 0 0 0 -2.8404 -8.7947 -1.2309 H 0 0 0 0 0 0 -2.4012 -7.2789 -2.0146 H 0 0 0 0 0 0 0.9000 -4.7863 0.0792 H 0 0 0 0 0 0 3.5774 -3.4219 1.2087 H 0 0 0 0 0 0 2.4352 -3.2967 2.5303 H 0 0 0 0 0 0 0.1213 1.9823 -1.0986 H 0 0 0 0 0 0 -0.3926 4.3072 -1.7494 H 0 0 0 0 0 0 0.9251 6.1877 -0.7924 H 0 0 0 0 0 0 2.7301 5.7556 0.7917 H 0 0 0 0 0 0 5.0232 3.9619 2.9187 H 0 0 0 0 0 0 4.7969 4.9212 1.4625 H 0 0 0 0 0 0 3.6406 5.0430 2.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01145503 > -8.4167 > 0.000100899 > 1 > ZINC01145503-1315 $$$$ ZINC01145888 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.0111 -4.4081 -2.0677 C 0 0 0 0 0 0 -7.9559 -3.2965 -2.1517 C 0 0 0 0 0 0 -6.9989 -3.4897 -3.3351 C 0 0 0 0 0 0 -8.6099 -1.9905 -2.2657 N 0 0 2 0 0 0 -8.8054 -1.0227 -0.8607 S 0 0 0 0 0 0 -9.2540 -1.9125 0.2198 O 0 0 0 0 0 0 -9.6020 0.1429 -1.2645 O 0 0 0 0 0 0 -7.1312 -0.4895 -0.5131 C 0 0 0 0 0 0 -6.3800 0.1279 -1.5291 C 0 0 0 0 0 0 -5.0547 0.5293 -1.2693 C 0 0 0 0 0 0 -4.4715 0.3147 -0.0026 C 0 0 0 0 0 0 -5.2389 -0.3143 1.0120 C 0 0 0 0 0 0 -6.5654 -0.7167 0.7550 C 0 0 0 0 0 0 -3.1719 0.7394 0.1608 O 0 0 0 0 0 0 -2.5467 0.5245 1.4272 C 0 0 0 0 0 0 -1.1140 1.0624 1.3960 C 0 0 0 0 0 0 -0.3796 0.8721 2.3622 O 0 0 0 0 0 0 -0.7572 1.7141 0.2760 N 0 0 0 0 0 0 0.4769 2.3262 -0.0791 C 0 0 0 0 0 0 0.6411 2.7025 -1.4300 C 0 0 0 0 0 0 1.8290 3.3241 -1.8617 C 0 0 0 0 0 0 2.8635 3.5809 -0.9427 C 0 0 0 0 0 0 2.7081 3.2188 0.4080 C 0 0 0 0 0 0 1.5208 2.5965 0.8409 C 0 0 0 0 0 0 3.9739 3.5437 1.5339 Cl 0 0 0 0 0 0 -8.5403 -5.3850 -1.9517 H 0 0 0 0 0 0 -9.6697 -4.2640 -1.2097 H 0 0 0 0 0 0 -9.6320 -4.4459 -2.9634 H 0 0 0 0 0 0 -7.3654 -3.3131 -1.2333 H 0 0 0 0 0 0 -6.2450 -2.7021 -3.3638 H 0 0 0 0 0 0 -6.4729 -4.4422 -3.2622 H 0 0 0 0 0 0 -7.5300 -3.4769 -4.2875 H 0 0 0 0 0 0 -9.5017 -2.0352 -2.7555 H 0 0 0 0 0 0 -6.8304 0.2875 -2.4981 H 0 0 0 0 0 0 -4.4809 1.0063 -2.0504 H 0 0 0 0 0 0 -4.8376 -0.5015 1.9965 H 0 0 0 0 0 0 -7.1530 -1.1984 1.5233 H 0 0 0 0 0 0 -2.5124 -0.5399 1.6648 H 0 0 0 0 0 0 -3.0911 1.0403 2.2197 H 0 0 0 0 0 0 -1.4891 1.7228 -0.4201 H 0 0 0 0 0 0 -0.1416 2.5138 -2.1508 H 0 0 0 0 0 0 1.9474 3.6047 -2.8982 H 0 0 0 0 0 0 3.7760 4.0580 -1.2696 H 0 0 0 0 0 0 1.4370 2.3439 1.8866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01145888 > -2.3012 > 8.37877e-05 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01145888-1316 $$$$ ZINC01146454 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.8316 -8.2299 1.4935 C 0 0 0 0 0 0 -1.4343 -8.3946 2.0551 C 0 0 0 0 0 0 -1.1564 -8.0274 3.3864 C 0 0 0 0 0 0 0.1399 -8.1924 3.9122 C 0 0 0 0 0 0 1.1783 -8.7262 3.1093 C 0 0 0 0 0 0 0.8916 -9.0880 1.7760 C 0 0 0 0 0 0 -0.4080 -8.9290 1.2521 C 0 0 0 0 0 0 1.8891 -9.5802 1.0279 N 0 0 0 0 0 0 2.3626 -9.0559 -0.5356 S 0 0 0 0 0 0 1.3039 -9.4996 -1.4549 O 0 0 0 0 0 0 3.7535 -9.5066 -0.6817 O 0 0 0 0 0 0 2.3289 -7.2714 -0.3838 C 0 0 0 0 0 0 3.3974 -6.6087 0.2464 C 0 0 0 0 0 0 3.3600 -5.2084 0.4001 C 0 0 0 0 0 0 2.2530 -4.4648 -0.0832 C 0 0 0 0 0 0 1.1841 -5.1469 -0.7071 C 0 0 0 0 0 0 1.2203 -6.5471 -0.8592 C 0 0 0 0 0 0 2.1302 -3.0544 0.0470 N 0 0 0 0 0 0 3.0530 -2.1385 0.3877 C 0 0 0 0 0 0 4.2482 -2.3677 0.5571 O 0 0 0 0 0 0 2.5356 -0.7290 0.4505 C 0 0 0 0 0 0 3.3654 0.3403 0.0444 C 0 0 0 0 0 0 2.9026 1.6700 0.1098 C 0 0 0 0 0 0 1.6099 1.9427 0.5931 C 0 0 0 0 0 0 0.7818 0.8866 1.0166 C 0 0 0 0 0 0 1.2421 -0.4443 0.9513 C 0 0 0 0 0 0 1.1643 3.2187 0.6566 F 0 0 0 0 0 0 2.4771 -8.9098 3.5409 O 0 0 0 0 0 0 2.7961 -8.5490 4.8767 C 0 0 0 0 0 0 -3.4215 -9.1266 1.6856 H 0 0 0 0 0 0 -3.3391 -7.3801 1.9507 H 0 0 0 0 0 0 -2.8022 -8.0645 0.4160 H 0 0 0 0 0 0 -1.9380 -7.6225 4.0135 H 0 0 0 0 0 0 0.3112 -7.9011 4.9367 H 0 0 0 0 0 0 -0.6203 -9.2267 0.2349 H 0 0 0 0 0 0 2.6955 -9.7969 1.5942 H 0 0 0 0 0 0 4.2375 -7.1804 0.6134 H 0 0 0 0 0 0 4.1916 -4.7332 0.8985 H 0 0 0 0 0 0 0.3259 -4.6056 -1.0782 H 0 0 0 0 0 0 0.4037 -7.0729 -1.3326 H 0 0 0 0 0 0 1.2293 -2.6648 -0.1758 H 0 0 0 0 0 0 4.3636 0.1388 -0.3200 H 0 0 0 0 0 0 3.5389 2.4837 -0.2059 H 0 0 0 0 0 0 -0.2044 1.1055 1.3987 H 0 0 0 0 0 0 0.5984 -1.2367 1.3047 H 0 0 0 0 0 0 3.8502 -8.7545 5.0629 H 0 0 0 0 0 0 2.6323 -7.4849 5.0523 H 0 0 0 0 0 0 2.2158 -9.1287 5.5960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01146454 > -9.75424 > 6.13525e-05 > 1 > ZINC01146454-1317 $$$$ ZINC01147728 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3795 -6.6553 1.9054 C 0 0 0 0 0 0 3.3983 -5.6840 1.8995 C 0 0 0 0 0 0 3.0905 -4.3393 1.6143 C 0 0 0 0 0 0 1.7636 -3.9540 1.3252 C 0 0 0 0 0 0 0.7448 -4.9335 1.3429 C 0 0 0 0 0 0 1.0521 -6.2781 1.6280 C 0 0 0 0 0 0 1.5070 -2.6535 1.0783 N 0 0 0 0 0 0 0.6736 -1.9658 0.2281 C 0 0 0 0 0 0 0.8710 -0.6616 0.2479 N 0 0 0 0 0 0 0.0558 -0.0176 -0.5827 C 0 0 0 0 0 0 -0.8756 -0.5438 -1.3717 N 0 0 0 0 0 0 -0.9193 -1.8535 -1.2666 C 0 0 0 0 0 0 -0.2019 -2.6441 -0.4994 N 0 0 0 0 0 0 -1.8395 -2.4674 -2.0538 N 0 0 0 0 0 0 0.1707 1.4879 -0.5978 C 0 0 0 0 0 0 -0.9340 2.1683 0.6805 S 0 0 0 0 0 0 -0.7034 3.9238 0.5802 C 0 0 0 0 0 0 0.3508 4.6065 -0.5304 S 0 0 0 0 0 0 -1.4451 4.6544 1.4824 N 0 0 0 0 0 0 -2.3615 4.0780 2.4871 C 0 0 0 0 0 0 -1.7935 4.2955 3.9005 C 0 0 0 0 0 0 -1.5481 5.7882 4.1702 C 0 0 0 0 0 0 -0.7246 6.4298 3.0425 C 0 0 0 0 0 0 -1.3303 6.1168 1.6621 C 0 0 0 0 0 0 2.6150 -7.6872 2.1234 H 0 0 0 0 0 0 4.4177 -5.9697 2.1134 H 0 0 0 0 0 0 3.8873 -3.6100 1.6133 H 0 0 0 0 0 0 -0.2808 -4.6629 1.1391 H 0 0 0 0 0 0 0.2659 -7.0185 1.6340 H 0 0 0 0 0 0 2.1760 -2.0220 1.4832 H 0 0 0 0 0 0 -2.5476 -1.8885 -2.4718 H 0 0 0 0 0 0 -2.0474 -3.4300 -1.8478 H 0 0 0 0 0 0 1.2059 1.7707 -0.4030 H 0 0 0 0 0 0 -0.1055 1.8621 -1.5844 H 0 0 0 0 0 0 -3.3181 4.5958 2.4042 H 0 0 0 0 0 0 -2.6103 3.0285 2.3480 H 0 0 0 0 0 0 -0.8598 3.7415 4.0090 H 0 0 0 0 0 0 -2.4796 3.8919 4.6461 H 0 0 0 0 0 0 -1.0465 5.9230 5.1292 H 0 0 0 0 0 0 -2.5075 6.3012 4.2496 H 0 0 0 0 0 0 0.3018 6.0615 3.0798 H 0 0 0 0 0 0 -0.6687 7.5090 3.1899 H 0 0 0 0 0 0 -0.7545 6.6259 0.8910 H 0 0 0 0 0 0 -2.3293 6.5497 1.5967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01147728 > -204.364 > 7.34087e-05 > 1 > ZINC01147728-1318 $$$$ ZINC01147941 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.2816 5.1793 -2.0283 C 0 0 0 0 0 0 1.5639 6.0754 -0.8254 C 0 0 0 0 0 0 1.6331 5.5185 0.4799 C 0 0 0 0 0 0 1.8907 6.3659 1.5848 C 0 0 0 0 0 0 2.0889 7.7450 1.3975 C 0 0 0 0 0 0 2.0182 8.2948 0.1066 C 0 0 0 0 0 0 1.7521 7.4705 -1.0018 C 0 0 0 0 0 0 1.6505 8.2106 -2.5611 Cl 0 0 0 0 0 0 1.3911 4.1241 0.6343 N 0 0 0 0 0 0 1.7313 3.2867 1.6284 C 0 0 0 0 0 0 2.3357 3.6127 2.6475 O 0 0 0 0 0 0 1.3255 1.8242 1.4313 C 0 0 0 0 0 0 0.8335 1.6356 0.1030 O 0 0 0 0 0 0 0.4272 0.3735 -0.2671 C 0 0 0 0 0 0 0.4494 -0.7556 0.5920 C 0 0 0 0 0 0 0.0130 -2.0123 0.1262 C 0 0 0 0 0 0 -0.4445 -2.1474 -1.1976 C 0 0 0 0 0 0 -0.4748 -1.0356 -2.0589 C 0 0 0 0 0 0 -0.0388 0.2195 -1.5899 C 0 0 0 0 0 0 -0.9787 -3.7479 -1.7981 S 0 0 0 0 0 0 -1.2206 -4.6371 -0.6530 O 0 0 0 0 0 0 -2.0038 -3.5309 -2.8277 O 0 0 0 0 0 0 0.4182 -4.3250 -2.6169 N 0 0 2 0 0 0 1.6237 -4.7075 -1.8777 C 0 0 0 0 0 0 2.0816 -6.0957 -2.3424 C 0 0 0 0 0 0 2.7169 -3.6441 -2.0584 C 0 0 0 0 0 0 0.2095 5.0064 -2.1221 H 0 0 0 0 0 0 1.6359 5.6131 -2.9622 H 0 0 0 0 0 0 1.7835 4.2164 -1.9357 H 0 0 0 0 0 0 1.9305 5.9814 2.5932 H 0 0 0 0 0 0 2.2867 8.3814 2.2476 H 0 0 0 0 0 0 2.1621 9.3559 -0.0363 H 0 0 0 0 0 0 0.9555 3.6524 -0.1446 H 0 0 0 0 0 0 0.5588 1.5768 2.1669 H 0 0 0 0 0 0 2.1979 1.1945 1.6125 H 0 0 0 0 0 0 0.7931 -0.6880 1.6132 H 0 0 0 0 0 0 0.0262 -2.8757 0.7760 H 0 0 0 0 0 0 -0.8370 -1.1527 -3.0700 H 0 0 0 0 0 0 -0.0651 1.0730 -2.2516 H 0 0 0 0 0 0 0.5706 -3.8404 -3.4986 H 0 0 0 0 0 0 1.3757 -4.7773 -0.8166 H 0 0 0 0 0 0 2.3389 -6.1023 -3.4021 H 0 0 0 0 0 0 2.9578 -6.4284 -1.7850 H 0 0 0 0 0 0 1.2963 -6.8370 -2.1870 H 0 0 0 0 0 0 3.0078 -3.5398 -3.1043 H 0 0 0 0 0 0 2.3919 -2.6665 -1.7018 H 0 0 0 0 0 0 3.6124 -3.9102 -1.4953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01147941 > -4.15335 > 0.000112958 > 1 > 23_S_20_24_40 > 23_S_20_24_40 > ZINC01147941-1319 $$$$ ZINC01148579 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9354 7.8702 -1.1066 C 0 0 0 0 0 0 0.7817 8.8851 -1.0655 C 0 0 0 0 0 0 0.0598 8.9474 0.2976 C 0 0 1 0 0 0 0.8173 9.0390 1.0775 H 0 0 0 0 0 0 -0.8623 10.1785 0.3892 C 0 0 0 0 0 0 -1.5846 10.4672 -0.5626 O 0 0 0 0 0 0 -0.8528 10.8416 1.5606 N 0 0 0 0 0 0 -1.7330 11.8579 2.0177 C 0 0 0 0 0 0 -2.4761 12.7036 1.1585 C 0 0 0 0 0 0 -3.3582 13.6613 1.6959 C 0 0 0 0 0 0 -3.4993 13.7897 3.0897 C 0 0 0 0 0 0 -2.7443 12.9715 3.9490 C 0 0 0 0 0 0 -1.8600 12.0152 3.4147 C 0 0 0 0 0 0 -4.7136 15.0626 3.8111 Br 0 0 0 0 0 0 -0.8592 7.3998 0.6183 S 0 0 0 0 0 0 -1.6018 7.8748 2.1393 C 0 0 0 0 0 0 -0.9013 8.1185 3.2465 N 0 0 0 0 0 0 -1.8179 8.5963 4.1532 N 0 0 0 0 0 0 -2.9953 8.6207 3.5158 C 0 0 0 0 0 0 -2.9144 8.1468 2.2530 N 0 0 0 0 0 0 -3.9520 8.0124 1.2441 C 0 0 0 0 0 0 -4.1977 9.1591 4.1395 C 0 0 0 0 0 0 -4.9548 10.1580 3.4894 C 0 0 0 0 0 0 -6.1011 10.6913 4.1091 C 0 0 0 0 0 0 -6.4954 10.2273 5.3787 C 0 0 0 0 0 0 -5.7398 9.2344 6.0332 C 0 0 0 0 0 0 -4.5913 8.7031 5.4147 C 0 0 0 0 0 0 -6.1125 8.7982 7.2433 N 0 0 0 0 0 0 2.6892 8.0945 -0.3516 H 0 0 0 0 0 0 1.5805 6.8537 -0.9336 H 0 0 0 0 0 0 2.4270 7.8830 -2.0796 H 0 0 0 0 0 0 0.0611 8.6475 -1.8498 H 0 0 0 0 0 0 1.1774 9.8712 -1.3147 H 0 0 0 0 0 0 -0.2570 10.4379 2.2708 H 0 0 0 0 0 0 -2.3896 12.6349 0.0843 H 0 0 0 0 0 0 -3.9314 14.2970 1.0375 H 0 0 0 0 0 0 -2.8532 13.0709 5.0190 H 0 0 0 0 0 0 -1.3013 11.3852 4.0930 H 0 0 0 0 0 0 -3.9497 8.8921 0.5994 H 0 0 0 0 0 0 -3.7692 7.1267 0.6351 H 0 0 0 0 0 0 -4.9301 7.9092 1.7138 H 0 0 0 0 0 0 -4.6473 10.5297 2.5220 H 0 0 0 0 0 0 -6.6758 11.4608 3.6143 H 0 0 0 0 0 0 -7.3774 10.6441 5.8432 H 0 0 0 0 0 0 -3.9992 7.9464 5.9095 H 0 0 0 0 0 0 -6.8535 9.2554 7.7550 H 0 0 0 0 0 0 -5.5138 8.1907 7.7845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01148579 > 3_S_15_5_2_4 > -12.4185 > 0.000106574 > 1 > 3_S_15_5_2_4 > 3_S_15_5_2_4 > ZINC01148579-1320 $$$$ ZINC01148581 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4026 9.3634 2.8404 C 0 0 0 0 0 0 -0.6020 10.1879 2.0196 C 0 0 0 0 0 0 -0.5407 9.9069 0.5027 C 0 0 2 0 0 0 0.5035 9.9606 0.1911 H 0 0 0 0 0 0 -1.3270 10.9636 -0.2966 C 0 0 0 0 0 0 -2.4364 11.3183 0.0961 O 0 0 0 0 0 0 -0.7511 11.4001 -1.4325 N 0 0 0 0 0 0 -1.3123 12.1909 -2.4703 C 0 0 0 0 0 0 -0.7260 12.0808 -3.7497 C 0 0 0 0 0 0 -1.2525 12.7974 -4.8414 C 0 0 0 0 0 0 -2.3619 13.6425 -4.6597 C 0 0 0 0 0 0 -2.9341 13.7833 -3.3824 C 0 0 0 0 0 0 -2.4112 13.0658 -2.2891 C 0 0 0 0 0 0 -3.0939 14.5862 -6.1392 Br 0 0 0 0 0 0 -1.1296 8.2171 0.1301 S 0 0 0 0 0 0 -0.9958 8.3009 -1.6205 C 0 0 0 0 0 0 0.1682 8.4343 -2.2556 N 0 0 0 0 0 0 -0.1622 8.6045 -3.5793 N 0 0 0 0 0 0 -1.4996 8.5787 -3.6355 C 0 0 0 0 0 0 -2.0688 8.3626 -2.4295 N 0 0 0 0 0 0 -3.4745 8.2752 -2.0701 C 0 0 0 0 0 0 -2.2219 8.8192 -4.8775 C 0 0 0 0 0 0 -1.9177 8.0677 -6.0316 C 0 0 0 0 0 0 -2.6018 8.3190 -7.2370 C 0 0 0 0 0 0 -3.5824 9.3285 -7.2948 C 0 0 0 0 0 0 -3.8797 10.0894 -6.1471 C 0 0 0 0 0 0 -3.2049 9.8301 -4.9394 C 0 0 0 0 0 0 -4.7982 11.0620 -6.2058 N 0 0 0 0 0 0 0.2123 8.2937 2.7481 H 0 0 0 0 0 0 1.4273 9.5500 2.5183 H 0 0 0 0 0 0 0.3368 9.6164 3.8989 H 0 0 0 0 0 0 -0.4139 11.2471 2.2027 H 0 0 0 0 0 0 -1.6123 9.9980 2.3856 H 0 0 0 0 0 0 0.1322 10.9614 -1.6555 H 0 0 0 0 0 0 0.1161 11.4230 -3.9148 H 0 0 0 0 0 0 -0.8145 12.6895 -5.8228 H 0 0 0 0 0 0 -3.7789 14.4412 -3.2417 H 0 0 0 0 0 0 -2.8730 13.2011 -1.3224 H 0 0 0 0 0 0 -3.6123 7.5428 -1.2743 H 0 0 0 0 0 0 -3.8224 9.2480 -1.7205 H 0 0 0 0 0 0 -4.0701 7.9654 -2.9289 H 0 0 0 0 0 0 -1.1554 7.3021 -5.9900 H 0 0 0 0 0 0 -2.3704 7.7419 -8.1203 H 0 0 0 0 0 0 -4.0967 9.5138 -8.2267 H 0 0 0 0 0 0 -3.4211 10.4161 -4.0576 H 0 0 0 0 0 0 -5.1284 11.3833 -7.1050 H 0 0 0 0 0 0 -4.8564 11.7488 -5.4675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01148581 > 3_R_15_5_2_4 > -13.0742 > 0.000103497 > 1 > 3_R_15_5_2_4 > 3_R_15_5_2_4 > ZINC01148581-1321 $$$$ ZINC01148649 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.4251 3.6012 -2.9010 C 0 0 0 0 0 0 -0.8119 3.4021 -1.4301 C 0 0 0 0 0 0 -1.5319 4.6272 -0.8475 C 0 0 0 0 0 0 -1.6588 2.2127 -1.3111 N 0 0 1 0 0 0 -1.3210 0.9985 -0.1422 S 0 0 0 0 0 0 -2.3163 -0.0625 -0.3461 O 0 0 0 0 0 0 0.1205 0.7164 -0.2000 O 0 0 0 0 0 0 -1.6978 1.8282 1.3995 C 0 0 0 0 0 0 -0.6585 2.3793 2.1719 C 0 0 0 0 0 0 -0.9592 3.0501 3.3746 C 0 0 0 0 0 0 -2.3045 3.1706 3.8088 C 0 0 0 0 0 0 -3.3328 2.6089 3.0232 C 0 0 0 0 0 0 -3.0355 1.9376 1.8207 C 0 0 0 0 0 0 -2.6903 3.8084 4.9651 O 0 0 0 0 0 0 -1.6789 4.3769 5.7980 C 0 0 0 0 0 0 -2.3288 5.0256 7.0231 C 0 0 0 0 0 0 -1.6251 5.6186 7.8370 O 0 0 0 0 0 0 -3.6611 4.8927 7.1115 N 0 0 0 0 0 0 -4.5853 5.3618 8.0831 C 0 0 0 0 0 0 -4.2170 6.0272 9.2783 C 0 0 0 0 0 0 -5.2057 6.4534 10.1868 C 0 0 0 0 0 0 -6.5666 6.2192 9.9143 C 0 0 0 0 0 0 -6.9388 5.5557 8.7300 C 0 0 0 0 0 0 -5.9537 5.1283 7.8195 C 0 0 0 0 0 0 -6.4847 4.2301 6.2229 Br 0 0 0 0 0 0 -1.3006 3.7659 -3.5299 H 0 0 0 0 0 0 0.2376 4.4588 -3.0213 H 0 0 0 0 0 0 0.1009 2.7267 -3.2870 H 0 0 0 0 0 0 0.1070 3.2348 -0.8643 H 0 0 0 0 0 0 -0.9016 5.5148 -0.9149 H 0 0 0 0 0 0 -2.4574 4.8423 -1.3828 H 0 0 0 0 0 0 -1.7785 4.4877 0.2052 H 0 0 0 0 0 0 -2.6588 2.3662 -1.4205 H 0 0 0 0 0 0 0.3640 2.2841 1.8354 H 0 0 0 0 0 0 -0.1387 3.4607 3.9435 H 0 0 0 0 0 0 -4.3602 2.6917 3.3485 H 0 0 0 0 0 0 -3.8223 1.5023 1.2218 H 0 0 0 0 0 0 -0.9829 3.6094 6.1398 H 0 0 0 0 0 0 -1.1176 5.1405 5.2575 H 0 0 0 0 0 0 -4.0675 4.3876 6.3338 H 0 0 0 0 0 0 -3.1846 6.2218 9.5255 H 0 0 0 0 0 0 -4.9155 6.9608 11.0960 H 0 0 0 0 0 0 -7.3234 6.5467 10.6128 H 0 0 0 0 0 0 -7.9815 5.3722 8.5167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC01148649 > -9.5603 > 0.000198728 > 1 > 4_S_5_2_33 > 4_S_5_2_33 > ZINC01148649-1322 $$$$ ZINC01148652 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.9330 0.4911 -0.1587 C 0 0 0 0 0 0 -4.0365 1.5206 0.2332 O 0 0 0 0 0 0 -2.6932 1.3367 0.0003 C 0 0 0 0 0 0 -2.1373 0.1802 -0.6078 C 0 0 0 0 0 0 -0.7446 0.0698 -0.8112 C 0 0 0 0 0 0 0.1196 1.1084 -0.4130 C 0 0 0 0 0 0 -0.4523 2.2617 0.1953 C 0 0 0 0 0 0 -1.8372 2.3811 0.4022 C 0 0 0 0 0 0 0.6406 3.0690 0.4592 N 0 0 0 0 0 0 1.7291 2.4151 0.0305 C 0 0 0 0 0 0 1.4953 1.2210 -0.5088 N 0 0 0 0 0 0 0.6649 3.9791 0.8867 H 0 0 0 0 0 0 3.3143 3.1475 0.2070 S 0 0 0 0 0 0 4.3158 1.8538 -0.6085 C 0 0 0 0 0 0 5.8157 2.1417 -0.6694 C 0 0 0 0 0 0 6.5374 1.3916 -1.3215 O 0 0 0 0 0 0 6.2470 3.2220 0.0055 N 0 0 0 0 0 0 7.5566 3.7562 0.1467 C 0 0 0 0 0 0 8.7384 3.0549 -0.1913 C 0 0 0 0 0 0 10.0005 3.6533 -0.0074 C 0 0 0 0 0 0 10.1100 4.9607 0.5226 C 0 0 0 0 0 0 8.9279 5.6530 0.8666 C 0 0 0 0 0 0 7.6656 5.0559 0.6832 C 0 0 0 0 0 0 11.4315 5.6226 0.7285 C 0 0 0 0 0 0 11.5585 6.7577 1.1913 O 0 0 0 0 0 0 12.4708 4.8532 0.3576 O 0 0 0 0 0 0 13.7882 5.3551 0.4959 C 0 0 0 0 0 0 -5.9517 0.7869 0.0915 H 0 0 0 0 0 0 -4.8951 0.3181 -1.2350 H 0 0 0 0 0 0 -4.7224 -0.4416 0.3662 H 0 0 0 0 0 0 -2.7610 -0.6406 -0.9290 H 0 0 0 0 0 0 -0.3258 -0.8101 -1.2736 H 0 0 0 0 0 0 -2.2566 3.2609 0.8644 H 0 0 0 0 0 0 4.1730 0.9070 -0.0867 H 0 0 0 0 0 0 3.9538 1.7126 -1.6276 H 0 0 0 0 0 0 5.5008 3.7455 0.4394 H 0 0 0 0 0 0 8.7071 2.0519 -0.5891 H 0 0 0 0 0 0 10.8817 3.0901 -0.2787 H 0 0 0 0 0 0 8.9861 6.6524 1.2753 H 0 0 0 0 0 0 6.7807 5.6123 0.9559 H 0 0 0 0 0 0 14.5072 4.6117 0.1520 H 0 0 0 0 0 0 13.9231 6.2605 -0.0973 H 0 0 0 0 0 0 14.0083 5.5862 1.5389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01148652 > -36.0855 > 0.000146877 > 1 > ZINC01148652-1323 $$$$ ZINC01148652 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0632 -1.9667 0.3805 C 0 0 0 0 0 0 -2.0487 -0.7601 -0.3715 O 0 0 0 0 0 0 -1.0190 0.1302 -0.1752 C 0 0 0 0 0 0 0.0450 -0.0736 0.7426 C 0 0 0 0 0 0 1.0792 0.8745 0.9055 C 0 0 0 0 0 0 1.0035 2.0204 0.1220 C 0 0 0 0 0 0 -0.0472 2.2310 -0.7930 C 0 0 0 0 0 0 -1.0693 1.3025 -0.9593 C 0 0 0 0 0 0 1.3372 3.9989 -0.8916 C 0 0 0 0 0 0 1.8331 3.1323 0.0271 N 0 0 0 0 0 0 2.7145 3.3106 0.5246 H 0 0 0 0 0 0 2.0264 5.5467 -1.3871 S 0 0 0 0 0 0 3.0863 6.1632 -0.0392 C 0 0 0 0 0 0 4.2892 5.2622 0.2317 C 0 0 0 0 0 0 4.1030 4.2163 0.8583 O 0 0 0 0 0 0 5.4637 5.6388 -0.2981 N 0 0 0 0 0 0 6.7230 4.9878 -0.2057 C 0 0 0 0 0 0 7.0836 4.1390 0.8675 C 0 0 0 0 0 0 8.3599 3.5437 0.9068 C 0 0 0 0 0 0 9.3027 3.7899 -0.1193 C 0 0 0 0 0 0 8.9409 4.6490 -1.1807 C 0 0 0 0 0 0 7.6666 5.2469 -1.2208 C 0 0 0 0 0 0 10.6641 3.1767 -0.1090 C 0 0 0 0 0 0 11.4984 3.3658 -0.9948 O 0 0 0 0 0 0 10.8833 2.3968 0.9644 O 0 0 0 0 0 0 12.1395 1.7562 1.1086 C 0 0 0 0 0 0 -2.9397 -2.5525 0.1025 H 0 0 0 0 0 0 -1.1829 -2.5772 0.1750 H 0 0 0 0 0 0 -2.1271 -1.7702 1.4516 H 0 0 0 0 0 0 0.0890 -0.9707 1.3449 H 0 0 0 0 0 0 1.8822 0.6997 1.6092 H 0 0 0 0 0 0 -1.8858 1.4400 -1.6543 H 0 0 0 0 0 0 3.4201 7.1721 -0.2847 H 0 0 0 0 0 0 2.4926 6.2469 0.8719 H 0 0 0 0 0 0 5.4498 6.4631 -0.8802 H 0 0 0 0 0 0 6.4030 3.9395 1.6817 H 0 0 0 0 0 0 8.6076 2.9005 1.7393 H 0 0 0 0 0 0 9.6486 4.8562 -1.9722 H 0 0 0 0 0 0 7.4268 5.9009 -2.0469 H 0 0 0 0 0 0 12.1544 1.1673 2.0255 H 0 0 0 0 0 0 12.3330 1.0862 0.2697 H 0 0 0 0 0 0 12.9458 2.4890 1.1610 H 0 0 0 0 0 0 0.1981 3.4625 -1.4018 N 0 3 0 0 0 0 -0.3582 3.9158 -2.1156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 43 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01148652 > -10.8061 > 0.00011065 > 1 > ZINC01148652-1324 $$$$ ZINC01148699 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.4532 3.2626 0.6013 C 0 0 0 0 0 0 -4.9911 1.9715 0.2225 C 0 0 0 0 0 0 -3.6372 2.0750 0.0622 C 0 0 0 0 0 0 -3.2310 3.3547 0.3189 O 0 0 0 0 0 0 -4.3470 4.0623 0.6449 C 0 0 0 0 0 0 -2.5764 1.0932 -0.3230 C 0 0 0 0 0 0 -1.2622 1.7104 -0.3525 N 0 0 0 0 0 0 -0.1395 1.0774 -0.6974 C 0 0 0 0 0 0 -0.1068 -0.1156 -0.9902 O 0 0 0 0 0 0 1.1176 1.8949 -0.6301 C 0 0 0 0 0 0 1.1062 3.2836 -0.9084 C 0 0 0 0 0 0 2.3010 4.0308 -0.8565 C 0 0 0 0 0 0 3.5182 3.3922 -0.5361 C 0 0 0 0 0 0 3.5300 2.0163 -0.2778 C 0 0 0 0 0 0 2.3422 1.2614 -0.3255 C 0 0 0 0 0 0 4.7623 1.4147 0.0247 N 0 0 0 0 0 0 4.7792 0.4191 0.1953 H 0 0 0 0 0 0 5.9570 2.0560 0.0983 C 0 0 0 0 0 0 7.2777 1.0985 0.4552 S 0 0 0 0 0 0 5.9379 3.4241 -0.1359 N 0 0 0 0 0 0 4.8182 4.1398 -0.4695 C 0 0 0 0 0 0 4.8195 5.3500 -0.7147 O 0 0 0 0 0 0 7.2027 4.2039 -0.0479 C 0 0 0 0 0 0 7.9460 4.2614 -1.3999 C 0 0 0 0 0 0 9.2724 4.9926 -1.3014 C 0 0 0 0 0 0 10.4475 4.3344 -1.3024 C 0 0 0 0 0 0 11.8048 5.0125 -1.2426 C 0 0 0 0 0 0 11.7198 6.5180 -1.5449 C 0 0 0 0 0 0 10.5319 7.1607 -0.8180 C 0 0 0 0 0 0 9.1993 6.5138 -1.2373 C 0 0 0 0 0 0 -6.4674 3.5685 0.8152 H 0 0 0 0 0 0 -5.5779 1.0748 0.0840 H 0 0 0 0 0 0 -4.1839 5.1052 0.8775 H 0 0 0 0 0 0 -2.8017 0.6730 -1.3046 H 0 0 0 0 0 0 -2.5686 0.2614 0.3832 H 0 0 0 0 0 0 -1.2164 2.6784 -0.0746 H 0 0 0 0 0 0 0.1870 3.7863 -1.1747 H 0 0 0 0 0 0 2.2848 5.0912 -1.0690 H 0 0 0 0 0 0 2.3574 0.1972 -0.1319 H 0 0 0 0 0 0 7.0095 5.2182 0.3052 H 0 0 0 0 0 0 7.8693 3.8185 0.7240 H 0 0 0 0 0 0 8.1294 3.2499 -1.7647 H 0 0 0 0 0 0 7.3333 4.7517 -2.1578 H 0 0 0 0 0 0 10.4566 3.2539 -1.3341 H 0 0 0 0 0 0 12.2186 4.8492 -0.2469 H 0 0 0 0 0 0 12.4800 4.5293 -1.9495 H 0 0 0 0 0 0 12.6515 7.0092 -1.2620 H 0 0 0 0 0 0 11.6060 6.6687 -2.6195 H 0 0 0 0 0 0 10.6673 7.0462 0.2585 H 0 0 0 0 0 0 10.5020 8.2334 -1.0119 H 0 0 0 0 0 0 8.9042 6.8753 -2.2229 H 0 0 0 0 0 0 8.4162 6.8244 -0.5460 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01148699 > -7.00901 > 7.00807e-05 > 1 > ZINC01148699-1325 $$$$ ZINC01150265 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.5245 2.4959 -3.0029 C 0 0 0 0 0 0 -1.5152 2.2773 -1.8450 C 0 0 0 0 0 0 -2.8634 1.8052 -2.4164 C 0 0 0 0 0 0 -1.7336 3.5857 -1.0621 C 0 0 0 0 0 0 -1.0124 1.2019 -0.9699 N 0 0 1 0 0 0 0.2651 1.3433 0.1872 S 0 0 0 0 0 0 0.5986 -0.0282 0.5937 O 0 0 0 0 0 0 1.2923 2.2427 -0.3579 O 0 0 0 0 0 0 -0.5299 2.1327 1.5856 C 0 0 0 0 0 0 -0.0155 3.3382 2.0991 C 0 0 0 0 0 0 -0.6634 3.9695 3.1794 C 0 0 0 0 0 0 -1.8310 3.4061 3.7400 C 0 0 0 0 0 0 -2.3301 2.1837 3.2258 C 0 0 0 0 0 0 -1.6817 1.5509 2.1468 C 0 0 0 0 0 0 -2.4249 4.0870 4.8339 N 0 0 0 0 0 0 -3.7032 4.0869 5.2436 C 0 0 0 0 0 0 -4.5902 3.4033 4.7322 O 0 0 0 0 0 0 -4.0024 4.9304 6.4592 C 0 0 0 0 0 0 -5.0841 4.5348 7.2797 C 0 0 0 0 0 0 -5.4402 5.2739 8.4187 C 0 0 0 0 0 0 -4.7180 6.4294 8.7525 C 0 0 0 0 0 0 -3.6450 6.8462 7.9447 C 0 0 0 0 0 0 -3.2726 6.1129 6.7870 C 0 0 0 0 0 0 -2.2223 6.5059 5.9777 O 0 0 0 0 0 0 -1.5989 7.7610 6.2201 C 0 0 0 0 0 0 -6.7590 4.7645 9.4056 Cl 0 0 0 0 0 0 -0.3320 1.5687 -3.5440 H 0 0 0 0 0 0 -0.9076 3.2209 -3.7216 H 0 0 0 0 0 0 0.4369 2.8723 -2.6540 H 0 0 0 0 0 0 -3.5975 1.6319 -1.6283 H 0 0 0 0 0 0 -3.2872 2.5469 -3.0950 H 0 0 0 0 0 0 -2.7570 0.8772 -2.9802 H 0 0 0 0 0 0 -0.7956 3.9941 -0.6853 H 0 0 0 0 0 0 -2.1734 4.3533 -1.7000 H 0 0 0 0 0 0 -2.4070 3.4462 -0.2158 H 0 0 0 0 0 0 -1.6714 0.4624 -0.7372 H 0 0 0 0 0 0 0.8704 3.7716 1.6577 H 0 0 0 0 0 0 -0.2608 4.8953 3.5649 H 0 0 0 0 0 0 -3.2049 1.7120 3.6496 H 0 0 0 0 0 0 -2.0570 0.6194 1.7505 H 0 0 0 0 0 0 -1.8634 4.7852 5.3032 H 0 0 0 0 0 0 -5.6532 3.6490 7.0333 H 0 0 0 0 0 0 -4.9908 6.9977 9.6296 H 0 0 0 0 0 0 -3.1227 7.7414 8.2444 H 0 0 0 0 0 0 -2.3185 8.5802 6.1836 H 0 0 0 0 0 0 -1.0839 7.7719 7.1816 H 0 0 0 0 0 0 -0.8527 7.9463 5.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01150265 > -2.68363 > 8.09726e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC01150265-1326 $$$$ ZINC01151433 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1726 3.5848 3.0884 C 0 0 0 0 0 0 -0.3579 3.2404 1.6217 C 0 0 0 0 0 0 -1.5153 2.5495 1.2078 C 0 0 0 0 0 0 -1.7167 2.2151 -0.1449 C 0 0 0 0 0 0 -0.7330 2.5846 -1.0946 C 0 0 0 0 0 0 0.4293 3.2762 -0.6929 C 0 0 0 0 0 0 0.6187 3.6056 0.6683 C 0 0 0 0 0 0 2.0429 4.4540 1.1665 Cl 0 0 0 0 0 0 1.4693 3.6614 -1.7299 C 0 0 0 0 0 0 -2.8775 1.5404 -0.4517 O 0 0 0 0 0 0 -3.1078 1.1798 -1.8146 C 0 0 0 0 0 0 -4.4417 0.4392 -1.9370 C 0 0 0 0 0 0 -4.8399 0.0985 -3.0485 O 0 0 0 0 0 0 -5.0985 0.2239 -0.7844 N 0 0 0 0 0 0 -6.3420 -0.4200 -0.5432 C 0 0 0 0 0 0 -6.9396 -0.2175 0.7177 C 0 0 0 0 0 0 -8.1648 -0.8328 1.0373 C 0 0 0 0 0 0 -8.8094 -1.6749 0.1079 C 0 0 0 0 0 0 -8.2111 -1.8809 -1.1576 C 0 0 0 0 0 0 -6.9868 -1.2635 -1.4780 C 0 0 0 0 0 0 -10.0494 -2.2478 0.5000 N 0 0 0 0 0 0 -10.7406 -3.2650 -0.0387 C 0 0 0 0 0 0 -10.3923 -3.9220 -1.0180 O 0 0 0 0 0 0 -12.0028 -3.5763 0.6610 C 0 0 0 0 0 0 -12.9496 -4.5300 0.4044 C 0 0 0 0 0 0 -13.9595 -4.3817 1.3962 C 0 0 0 0 0 0 -13.5568 -3.3460 2.1903 C 0 0 0 0 0 0 -12.3667 -2.8435 1.7579 O 0 0 0 0 0 0 0.7374 3.1236 3.4736 H 0 0 0 0 0 0 -0.0905 4.6646 3.2164 H 0 0 0 0 0 0 -1.0099 3.2358 3.6929 H 0 0 0 0 0 0 -2.2633 2.2690 1.9345 H 0 0 0 0 0 0 -0.8498 2.3471 -2.1407 H 0 0 0 0 0 0 2.4295 3.2028 -1.4915 H 0 0 0 0 0 0 1.1812 3.3394 -2.7306 H 0 0 0 0 0 0 1.6019 4.7436 -1.7491 H 0 0 0 0 0 0 -3.1460 2.0679 -2.4473 H 0 0 0 0 0 0 -2.3150 0.5256 -2.1805 H 0 0 0 0 0 0 -4.6292 0.6276 0.0134 H 0 0 0 0 0 0 -6.4663 0.4181 1.4516 H 0 0 0 0 0 0 -8.6011 -0.6545 2.0092 H 0 0 0 0 0 0 -8.6721 -2.5055 -1.9078 H 0 0 0 0 0 0 -6.5616 -1.4601 -2.4506 H 0 0 0 0 0 0 -10.4815 -1.8734 1.3304 H 0 0 0 0 0 0 -12.9074 -5.2439 -0.4061 H 0 0 0 0 0 0 -14.8650 -4.9598 1.5126 H 0 0 0 0 0 0 -13.9767 -2.8621 3.0610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01151433 > 11.7764 > 0.000158454 > 1 > ZINC01151433-1327 $$$$ ZINC01151652 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9896 5.9460 1.0910 C 0 0 0 0 0 0 1.2941 4.4595 1.2838 C 0 0 0 0 0 0 0.8065 3.7536 0.1523 O 0 0 0 0 0 0 0.9822 2.3880 0.1061 C 0 0 0 0 0 0 0.4995 1.7218 -1.0363 C 0 0 0 0 0 0 0.6333 0.3272 -1.1738 C 0 0 0 0 0 0 1.2659 -0.4314 -0.1611 C 0 0 0 0 0 0 1.7405 0.2310 0.9900 C 0 0 0 0 0 0 1.6056 1.6265 1.1243 C 0 0 0 0 0 0 1.4242 -1.8431 -0.2121 N 0 0 0 0 0 0 1.3710 -2.6739 -1.2694 C 0 0 0 0 0 0 1.1655 -2.3181 -2.4267 O 0 0 0 0 0 0 1.5789 -4.1578 -0.9784 C 0 0 0 0 0 0 2.8614 -4.4949 0.2679 S 0 0 0 0 0 0 2.7727 -6.3012 0.3325 C 0 0 0 0 0 0 3.7162 -6.8073 1.2218 N 0 0 0 0 0 0 4.3324 -6.1753 1.7052 H 0 0 0 0 0 0 3.8673 -8.1179 1.4872 C 0 0 0 0 0 0 4.7136 -8.5015 2.2893 O 0 0 0 0 0 0 2.9586 -8.9977 0.7592 C 0 0 0 0 0 0 2.0638 -8.4849 -0.1228 C 0 0 0 0 0 0 1.9790 -7.0962 -0.3099 N 0 0 0 0 0 0 1.0872 -9.3303 -0.8437 C 0 0 0 0 0 0 0.6141 -10.5384 -0.2817 C 0 0 0 0 0 0 -0.3031 -11.3406 -0.9891 C 0 0 0 0 0 0 -0.7512 -10.9447 -2.2637 C 0 0 0 0 0 0 -0.2820 -9.7449 -2.8313 C 0 0 0 0 0 0 0.6344 -8.9417 -2.1247 C 0 0 0 0 0 0 -0.0832 6.1144 0.9940 H 0 0 0 0 0 0 1.3467 6.5318 1.9379 H 0 0 0 0 0 0 1.4710 6.3285 0.1907 H 0 0 0 0 0 0 0.8105 4.1012 2.1938 H 0 0 0 0 0 0 2.3708 4.3162 1.3875 H 0 0 0 0 0 0 0.0174 2.2897 -1.8184 H 0 0 0 0 0 0 0.2350 -0.1355 -2.0641 H 0 0 0 0 0 0 2.2207 -0.3234 1.7827 H 0 0 0 0 0 0 1.9890 2.0895 2.0201 H 0 0 0 0 0 0 1.6745 -2.2866 0.6573 H 0 0 0 0 0 0 0.6310 -4.5837 -0.6481 H 0 0 0 0 0 0 1.8474 -4.6670 -1.9051 H 0 0 0 0 0 0 3.0276 -10.0609 0.9315 H 0 0 0 0 0 0 0.9360 -10.8549 0.6990 H 0 0 0 0 0 0 -0.6647 -12.2601 -0.5520 H 0 0 0 0 0 0 -1.4545 -11.5605 -2.8057 H 0 0 0 0 0 0 -0.6232 -9.4397 -3.8099 H 0 0 0 0 0 0 0.9923 -8.0260 -2.5724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01151652 > -34.7002 > 0.000131719 > 1 > ZINC01151652-1328 $$$$ ZINC01151652 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.2073 5.6660 0.3672 C 0 0 0 0 0 0 -0.1611 4.1402 0.2705 C 0 0 0 0 0 0 1.1992 3.7333 0.2804 O 0 0 0 0 0 0 1.4807 2.3874 0.1939 C 0 0 0 0 0 0 2.8394 2.0188 0.1959 C 0 0 0 0 0 0 3.2251 0.6675 0.1110 C 0 0 0 0 0 0 2.2455 -0.3487 0.0164 C 0 0 0 0 0 0 0.8834 0.0163 0.0232 C 0 0 0 0 0 0 0.5006 1.3689 0.1079 C 0 0 0 0 0 0 2.5437 -1.7364 -0.0586 N 0 0 0 0 0 0 3.7048 -2.3647 -0.3153 C 0 0 0 0 0 0 4.7688 -1.7967 -0.5479 O 0 0 0 0 0 0 3.6675 -3.8908 -0.3215 C 0 0 0 0 0 0 2.0010 -4.6134 -0.1370 S 0 0 0 0 0 0 2.3550 -6.3496 -0.2722 C 0 0 0 0 0 0 3.6247 -6.7185 -0.3135 N 0 0 0 0 0 0 5.2475 -9.3789 -0.4848 H 0 0 0 0 0 0 3.8614 -8.0288 -0.4054 C 0 0 0 0 0 0 5.1558 -8.4429 -0.4433 O 0 0 0 0 0 0 2.8235 -8.9625 -0.4598 C 0 0 0 0 0 0 1.5119 -8.4554 -0.4094 C 0 0 0 0 0 0 1.2927 -7.1335 -0.3095 N 0 0 0 0 0 0 0.3135 -9.3229 -0.4610 C 0 0 0 0 0 0 0.3403 -10.5654 -1.1375 C 0 0 0 0 0 0 -0.7962 -11.3980 -1.1779 C 0 0 0 0 0 0 -1.9837 -10.9989 -0.5381 C 0 0 0 0 0 0 -2.0315 -9.7663 0.1378 C 0 0 0 0 0 0 -0.8917 -8.9388 0.1734 C 0 0 0 0 0 0 0.3140 6.1252 -0.4730 H 0 0 0 0 0 0 -1.2356 6.0274 0.3631 H 0 0 0 0 0 0 0.2675 6.0124 1.2853 H 0 0 0 0 0 0 -0.6491 3.8160 -0.6501 H 0 0 0 0 0 0 -0.6956 3.7028 1.1152 H 0 0 0 0 0 0 3.5978 2.7846 0.2653 H 0 0 0 0 0 0 4.2799 0.4397 0.1270 H 0 0 0 0 0 0 0.1150 -0.7401 -0.0415 H 0 0 0 0 0 0 -0.5534 1.5984 0.1052 H 0 0 0 0 0 0 1.7653 -2.3698 0.0567 H 0 0 0 0 0 0 4.1047 -4.2398 -1.2576 H 0 0 0 0 0 0 4.3072 -4.2531 0.4838 H 0 0 0 0 0 0 3.0069 -10.0234 -0.5211 H 0 0 0 0 0 0 1.2378 -10.8832 -1.6459 H 0 0 0 0 0 0 -0.7580 -12.3415 -1.7033 H 0 0 0 0 0 0 -2.8573 -11.6344 -0.5687 H 0 0 0 0 0 0 -2.9417 -9.4522 0.6282 H 0 0 0 0 0 0 -0.9395 -7.9930 0.6945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01151652 > -138.061 > 0.000113679 > 1 > ZINC01151652-1329 $$$$ ZINC01151652 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1369 5.9780 0.5469 C 0 0 0 0 0 0 1.4557 4.5130 0.8501 C 0 0 0 0 0 0 0.8506 3.7080 -0.1510 O 0 0 0 0 0 0 1.0034 2.3411 -0.0731 C 0 0 0 0 0 0 0.3839 1.5724 -1.0767 C 0 0 0 0 0 0 0.4839 0.1681 -1.0811 C 0 0 0 0 0 0 1.2095 -0.4980 -0.0656 C 0 0 0 0 0 0 1.8393 0.2696 0.9359 C 0 0 0 0 0 0 1.7372 1.6742 0.9378 C 0 0 0 0 0 0 1.3750 -1.9085 -0.0003 N 0 0 0 0 0 0 0.7106 -2.8881 -0.6402 C 0 0 0 0 0 0 -0.2095 -2.7063 -1.4327 O 0 0 0 0 0 0 1.1327 -4.3291 -0.3474 C 0 0 0 0 0 0 2.3927 -4.5166 0.9583 S 0 0 0 0 0 0 2.6376 -6.3185 1.1060 C 0 0 0 0 0 0 3.4488 -6.8618 1.9619 N 0 0 0 0 0 0 1.2864 -6.6503 -0.5009 H 0 0 0 0 0 0 3.5927 -8.2557 2.0143 C 0 0 0 0 0 0 4.3569 -8.7970 2.8100 O 0 0 0 0 0 0 2.7942 -9.0499 1.0769 C 0 0 0 0 0 0 1.9431 -8.4366 0.2287 C 0 0 0 0 0 0 1.8707 -7.0551 0.2116 N 0 0 0 0 0 0 1.1571 -9.1676 -0.7800 C 0 0 0 0 0 0 1.7126 -10.2731 -1.4605 C 0 0 0 0 0 0 0.9515 -10.9668 -2.4217 C 0 0 0 0 0 0 -0.3685 -10.5635 -2.7016 C 0 0 0 0 0 0 -0.9297 -9.4677 -2.0179 C 0 0 0 0 0 0 -0.1701 -8.7714 -1.0573 C 0 0 0 0 0 0 0.0604 6.1500 0.5461 H 0 0 0 0 0 0 1.5823 6.6376 1.2915 H 0 0 0 0 0 0 1.5226 6.2661 -0.4312 H 0 0 0 0 0 0 1.0691 4.2501 1.8359 H 0 0 0 0 0 0 2.5370 4.3665 0.8547 H 0 0 0 0 0 0 -0.1750 2.0686 -1.8564 H 0 0 0 0 0 0 -0.0013 -0.3702 -1.8807 H 0 0 0 0 0 0 2.4059 -0.2115 1.7198 H 0 0 0 0 0 0 2.2326 2.2175 1.7272 H 0 0 0 0 0 0 2.0682 -2.2386 0.6554 H 0 0 0 0 0 0 0.2374 -4.8820 -0.0615 H 0 0 0 0 0 0 1.5094 -4.7590 -1.2758 H 0 0 0 0 0 0 2.8921 -10.1255 1.0857 H 0 0 0 0 0 0 2.7268 -10.5871 -1.2599 H 0 0 0 0 0 0 1.3810 -11.8091 -2.9449 H 0 0 0 0 0 0 -0.9521 -11.0982 -3.4375 H 0 0 0 0 0 0 -1.9464 -9.1661 -2.2262 H 0 0 0 0 0 0 -0.6204 -7.9468 -0.5245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01151652 > -10.3348 > 6.11736e-05 > 1 > ZINC01151652-1330 $$$$ ZINC01151763 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.4884 8.2362 2.5343 C 0 0 0 0 0 0 7.8016 8.4182 1.7713 C 0 0 0 0 0 0 7.8712 7.4140 0.7710 O 0 0 0 0 0 0 8.9793 7.3771 -0.0530 C 0 0 0 0 0 0 10.0627 8.2865 0.0361 C 0 0 0 0 0 0 11.1566 8.1805 -0.8433 C 0 0 0 0 0 0 11.1805 7.1679 -1.8187 C 0 0 0 0 0 0 10.1108 6.2593 -1.9169 C 0 0 0 0 0 0 9.0081 6.3612 -1.0352 C 0 0 0 0 0 0 7.8839 5.4951 -1.0543 N 0 0 0 0 0 0 7.5864 4.4453 -1.8362 C 0 0 0 0 0 0 8.3001 4.0242 -2.7434 O 0 0 0 0 0 0 6.2576 3.7415 -1.5558 C 0 0 0 0 0 0 5.2786 4.4530 -0.1849 S 0 0 0 0 0 0 3.8931 3.3688 -0.2241 C 0 0 0 0 0 0 3.7566 2.3546 -1.0864 N 0 0 0 0 0 0 2.5551 1.6953 -0.8546 C 0 0 0 0 0 0 2.0622 0.5785 -1.5603 C 0 0 0 0 0 0 0.8247 -0.0043 -1.2303 C 0 0 0 0 0 0 0.0529 0.5267 -0.1782 C 0 0 0 0 0 0 0.5198 1.6411 0.5437 C 0 0 0 0 0 0 1.7582 2.2157 0.2054 C 0 0 0 0 0 0 2.5746 3.5966 0.9306 S 0 0 0 0 0 0 -1.1225 -0.0302 0.1320 N 0 0 0 0 0 0 5.6327 8.3286 1.8651 H 0 0 0 0 0 0 6.4423 7.2524 3.0018 H 0 0 0 0 0 0 6.3844 8.9861 3.3184 H 0 0 0 0 0 0 8.6428 8.3298 2.4605 H 0 0 0 0 0 0 7.8296 9.4107 1.3188 H 0 0 0 0 0 0 10.0795 9.0758 0.7711 H 0 0 0 0 0 0 11.9790 8.8773 -0.7694 H 0 0 0 0 0 0 12.0193 7.0848 -2.4946 H 0 0 0 0 0 0 10.1618 5.4949 -2.6767 H 0 0 0 0 0 0 7.1864 5.7106 -0.3533 H 0 0 0 0 0 0 6.4690 2.6942 -1.3384 H 0 0 0 0 0 0 5.6631 3.7649 -2.4696 H 0 0 0 0 0 0 2.6515 0.1705 -2.3660 H 0 0 0 0 0 0 0.4761 -0.8596 -1.7913 H 0 0 0 0 0 0 -0.0538 2.0651 1.3534 H 0 0 0 0 0 0 -1.4804 -0.8310 -0.3707 H 0 0 0 0 0 0 -1.7089 0.3168 0.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01151763 > -34.9011 > 0.00012237 > 1 > ZINC01151763-1331 $$$$ ZINC01152278 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.4853 -5.0248 3.7406 C 0 0 0 0 0 0 7.1537 -5.6795 3.9057 C 0 0 0 0 0 0 6.2679 -6.1211 2.9588 C 0 0 0 0 0 0 5.1333 -6.6941 3.6318 C 0 0 0 0 0 0 3.9334 -7.3314 3.2354 C 0 0 0 0 0 0 3.0024 -7.7934 4.1891 C 0 0 0 0 0 0 3.2541 -7.6298 5.5651 C 0 0 0 0 0 0 4.4422 -7.0065 5.9902 C 0 0 0 0 0 0 5.3648 -6.5504 5.0317 C 0 0 0 0 0 0 6.5962 -5.9304 5.1502 N 0 0 0 0 0 0 7.0409 -5.6817 6.0199 H 0 0 0 0 0 0 6.4906 -6.0702 1.5076 C 0 0 0 0 0 0 5.7349 -5.4659 0.5656 C 0 0 0 0 0 0 4.5522 -4.6169 0.7804 C 0 0 0 0 0 0 4.0388 -4.3528 1.8676 O 0 0 0 0 0 0 4.0590 -4.1321 -0.3773 N 0 0 0 0 0 0 4.6797 -4.5674 -1.4721 C 0 0 0 0 0 0 4.3210 -4.3198 -2.6232 O 0 0 0 0 0 0 6.0610 -5.5625 -1.1608 S 0 0 0 0 0 0 2.8389 -3.3130 -0.4319 C 0 0 0 0 0 0 3.1741 -1.8232 -0.3070 C 0 0 0 0 0 0 4.3418 -1.4461 -0.4026 O 0 0 0 0 0 0 2.1248 -1.0131 -0.1026 N 0 0 0 0 0 0 2.0693 0.3976 0.0567 C 0 0 0 0 0 0 3.1930 1.2606 0.0628 C 0 0 0 0 0 0 3.0182 2.6488 0.2310 C 0 0 0 0 0 0 1.7270 3.1862 0.3948 C 0 0 0 0 0 0 0.6078 2.3321 0.3908 C 0 0 0 0 0 0 0.7810 0.9456 0.2229 C 0 0 0 0 0 0 -0.2990 0.1263 0.2196 F 0 0 0 0 0 0 8.4305 -4.2213 3.0054 H 0 0 0 0 0 0 8.8392 -4.5939 4.6772 H 0 0 0 0 0 0 9.2290 -5.7440 3.3968 H 0 0 0 0 0 0 3.7276 -7.4539 2.1843 H 0 0 0 0 0 0 2.0886 -8.2704 3.8631 H 0 0 0 0 0 0 2.5359 -7.9827 6.2921 H 0 0 0 0 0 0 4.6407 -6.8819 7.0433 H 0 0 0 0 0 0 7.3352 -6.6509 1.1686 H 0 0 0 0 0 0 2.1488 -3.5980 0.3642 H 0 0 0 0 0 0 2.2989 -3.4715 -1.3669 H 0 0 0 0 0 0 1.2226 -1.4622 -0.0508 H 0 0 0 0 0 0 4.1983 0.8877 -0.0575 H 0 0 0 0 0 0 3.8802 3.3007 0.2344 H 0 0 0 0 0 0 1.5955 4.2510 0.5238 H 0 0 0 0 0 0 -0.3857 2.7358 0.5164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC01152278 > -25.7326 > 7.12836e-05 > 1 > ZINC01152278-1332 $$$$ ZINC01152458 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.3017 -0.4453 -0.5959 C 0 0 0 0 0 0 -8.5987 0.8130 -1.1105 C 0 0 0 0 0 0 -6.9813 1.0263 -0.3200 S 0 0 0 0 0 0 -6.2465 2.4791 -1.0000 C 0 0 0 0 0 0 -4.9874 2.9704 -0.7467 C 0 0 0 0 0 0 -4.7173 4.1581 -1.4983 C 0 0 0 0 0 0 -5.7638 4.5532 -2.2883 C 0 0 0 0 0 0 -7.1179 3.4724 -2.1403 S 0 0 0 0 0 0 -3.9942 2.3294 0.1936 C 0 0 1 0 0 0 -4.4851 1.5815 0.8176 H 0 0 0 0 0 0 -2.9286 1.5878 -0.5952 C 0 0 0 0 0 0 -1.6208 1.9534 -0.6119 C 0 0 0 0 0 0 -1.1764 3.0617 0.1317 N 0 0 0 0 0 0 -2.0353 3.6510 1.0822 C 0 0 0 0 0 0 -3.3534 3.3371 1.1400 C 0 0 0 0 0 0 -4.2377 3.9278 2.1792 C 0 0 0 0 0 0 -5.3925 3.5584 2.3809 O 0 0 0 0 0 0 -3.6861 5.0638 3.0358 C 0 0 0 0 0 0 -2.2091 4.8238 3.3562 C 0 0 0 0 0 0 -1.3838 4.6261 2.0771 C 0 0 0 0 0 0 0.0702 3.5499 -0.0788 C 0 0 0 0 0 0 0.2629 4.7853 -0.7289 C 0 0 0 0 0 0 1.5732 5.2542 -0.9293 C 0 0 0 0 0 0 2.6449 4.4680 -0.4731 C 0 0 0 0 0 0 2.4759 3.2856 0.1486 N 0 0 0 0 0 0 1.2170 2.8451 0.3472 C 0 0 0 0 0 0 -0.7376 1.2282 -1.4018 N 0 0 0 0 0 0 -3.4021 0.4529 -1.3282 C 0 0 0 0 0 0 -3.7066 -0.4747 -1.9526 N 0 0 0 0 0 0 -8.7082 -1.3364 -0.8024 H 0 0 0 0 0 0 -9.4611 -0.3914 0.4813 H 0 0 0 0 0 0 -10.2736 -0.5725 -1.0726 H 0 0 0 0 0 0 -9.2125 1.6917 -0.9102 H 0 0 0 0 0 0 -8.4612 0.7483 -2.1903 H 0 0 0 0 0 0 -3.7703 4.6742 -1.4318 H 0 0 0 0 0 0 -5.8276 5.4064 -2.9475 H 0 0 0 0 0 0 -4.2698 5.1370 3.9538 H 0 0 0 0 0 0 -3.8157 6.0006 2.4945 H 0 0 0 0 0 0 -2.1171 3.9399 3.9900 H 0 0 0 0 0 0 -1.8101 5.6571 3.9352 H 0 0 0 0 0 0 -0.3843 4.2948 2.3619 H 0 0 0 0 0 0 -1.2701 5.5902 1.5799 H 0 0 0 0 0 0 -0.5833 5.3627 -1.0716 H 0 0 0 0 0 0 1.7559 6.1961 -1.4247 H 0 0 0 0 0 0 3.6644 4.7962 -0.6132 H 0 0 0 0 0 0 1.1212 1.8964 0.8551 H 0 0 0 0 0 0 -1.0334 0.4404 -1.9684 H 0 0 0 0 0 0 0.2157 1.5219 -1.5625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 3 0 0 0 M END > ZINC01152458 > 9_S_5_15_11_10 > 19.2223 > 8.92915e-05 > 1 > 9_S_5_15_11_10 > 9_S_5_15_11_10 > ZINC01152458-1333 $$$$ ZINC01153579 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.6736 0.0418 2.7364 C 0 0 0 0 0 0 1.0655 -0.9052 1.8760 O 0 0 0 0 0 0 -0.2214 -1.2433 2.0769 C 0 0 0 0 0 0 -0.9075 -0.7809 2.9895 O 0 0 0 0 0 0 -0.7253 -2.2382 1.0870 C 0 0 0 0 0 0 0.1201 -2.8230 0.1125 C 0 0 0 0 0 0 -0.3819 -3.7759 -0.8074 C 0 0 0 0 0 0 -1.7470 -4.1316 -0.7490 C 0 0 0 0 0 0 -2.6055 -3.5371 0.1954 C 0 0 0 0 0 0 -2.0864 -2.6103 1.1246 C 0 0 0 0 0 0 -3.9588 -3.9637 0.2384 N 0 0 0 0 0 0 -5.0844 -3.2027 0.2195 C 0 0 0 0 0 0 -5.1639 -1.5438 0.0251 S 0 0 0 0 0 0 -6.1598 -4.0183 0.3535 N 0 0 0 0 0 0 -7.5498 -3.5628 0.3515 C 0 0 0 0 0 0 -8.5148 -4.7422 0.5295 C 0 0 0 0 0 0 -9.9623 -4.2927 0.5299 C 0 0 0 0 0 0 -10.5903 -3.9264 1.7390 C 0 0 0 0 0 0 -11.9342 -3.5047 1.7383 C 0 0 0 0 0 0 -12.6543 -3.4466 0.5295 C 0 0 0 0 0 0 -12.0296 -3.8092 -0.6794 C 0 0 0 0 0 0 -10.6858 -4.2311 -0.6799 C 0 0 0 0 0 0 0.4867 -4.4157 -1.8365 C 0 0 0 0 0 0 0.0862 -5.2752 -2.6236 O 0 0 0 0 0 0 1.7529 -3.9626 -1.8161 O 0 0 0 0 0 0 2.6885 -4.4787 -2.7462 C 0 0 0 0 0 0 2.7088 0.2051 2.4377 H 0 0 0 0 0 0 1.1507 0.9982 2.6922 H 0 0 0 0 0 0 1.6673 -0.3106 3.7687 H 0 0 0 0 0 0 1.1633 -2.5434 0.0756 H 0 0 0 0 0 0 -2.1397 -4.8558 -1.4491 H 0 0 0 0 0 0 -2.7398 -2.1727 1.8675 H 0 0 0 0 0 0 -4.0836 -4.9596 0.1733 H 0 0 0 0 0 0 -6.0082 -5.0044 0.4853 H 0 0 0 0 0 0 -7.6982 -2.8389 1.1549 H 0 0 0 0 0 0 -7.7640 -3.0474 -0.5865 H 0 0 0 0 0 0 -8.3725 -5.4715 -0.2691 H 0 0 0 0 0 0 -8.3077 -5.2626 1.4657 H 0 0 0 0 0 0 -10.0444 -3.9630 2.6708 H 0 0 0 0 0 0 -12.4121 -3.2228 2.6654 H 0 0 0 0 0 0 -13.6845 -3.1210 0.5292 H 0 0 0 0 0 0 -12.5808 -3.7612 -1.6073 H 0 0 0 0 0 0 -10.2136 -4.5027 -1.6130 H 0 0 0 0 0 0 2.8078 -5.5556 -2.6205 H 0 0 0 0 0 0 2.3676 -4.2812 -3.7699 H 0 0 0 0 0 0 3.6599 -4.0079 -2.5966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01153579 > -3.76974 > 8.01621e-05 > 1 > ZINC01153579-1334 $$$$ ZINC01158153 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4754 3.4426 1.1200 C 0 0 0 0 0 0 1.0556 3.1340 0.6923 C 0 0 0 0 0 0 0.2372 4.1547 0.1726 C 0 0 0 0 0 0 -1.0868 3.8806 -0.2276 C 0 0 0 0 0 0 -1.5894 2.5563 -0.1252 C 0 0 0 0 0 0 -0.7736 1.5351 0.4209 C 0 0 0 0 0 0 0.5456 1.8286 0.8219 C 0 0 0 0 0 0 -1.2925 0.1142 0.5655 C 0 0 0 0 0 0 -2.9210 2.2299 -0.4838 N 0 0 0 0 0 0 -3.4479 2.2508 -1.7180 C 0 0 0 0 0 0 -2.8710 2.7029 -2.7039 O 0 0 0 0 0 0 -4.8637 1.6963 -1.8645 C 0 0 0 0 0 0 -5.3295 0.4837 -0.5790 S 0 0 0 0 0 0 -6.9448 0.0746 -1.1497 C 0 0 0 0 0 0 -7.6019 0.7224 -2.1180 N 0 0 0 0 0 0 -8.8588 0.1839 -2.3537 N 0 0 0 0 0 0 -9.1129 -0.8618 -1.5574 C 0 0 0 0 0 0 -7.8310 -1.2608 -0.4253 S 0 0 0 0 0 0 -10.3265 -1.5904 -1.5703 N 0 0 0 0 0 0 -11.3351 -1.5358 -2.4531 C 0 0 0 0 0 0 -11.3201 -0.9136 -3.5121 O 0 0 0 0 0 0 -12.4965 -2.4251 -2.1113 C 0 0 0 0 0 0 -12.9273 -2.5852 -0.7721 C 0 0 0 0 0 0 -14.0248 -3.4168 -0.4724 C 0 0 0 0 0 0 -14.7057 -4.0864 -1.5067 C 0 0 0 0 0 0 -14.2955 -3.9176 -2.8427 C 0 0 0 0 0 0 -13.1991 -3.0858 -3.1431 C 0 0 0 0 0 0 -1.9382 5.0284 -0.7443 C 0 0 0 0 0 0 2.4942 3.7538 2.1645 H 0 0 0 0 0 0 3.1151 2.5666 1.0095 H 0 0 0 0 0 0 2.8979 4.2445 0.5139 H 0 0 0 0 0 0 0.6267 5.1586 0.0852 H 0 0 0 0 0 0 1.1729 1.0486 1.2281 H 0 0 0 0 0 0 -2.1324 0.0830 1.2594 H 0 0 0 0 0 0 -1.6246 -0.2677 -0.4005 H 0 0 0 0 0 0 -0.5198 -0.5567 0.9412 H 0 0 0 0 0 0 -3.4636 1.7239 0.1991 H 0 0 0 0 0 0 -5.5603 2.5350 -1.8471 H 0 0 0 0 0 0 -4.9501 1.2284 -2.8462 H 0 0 0 0 0 0 -10.4555 -2.2512 -0.8240 H 0 0 0 0 0 0 -12.4360 -2.0609 0.0346 H 0 0 0 0 0 0 -14.3524 -3.5348 0.5507 H 0 0 0 0 0 0 -15.5501 -4.7207 -1.2776 H 0 0 0 0 0 0 -14.8246 -4.4209 -3.6393 H 0 0 0 0 0 0 -12.8940 -2.9523 -4.1724 H 0 0 0 0 0 0 -1.9473 5.0283 -1.8344 H 0 0 0 0 0 0 -2.9651 4.9501 -0.3883 H 0 0 0 0 0 0 -1.5473 5.9897 -0.4113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01158153 > -15.209 > 9.08349e-05 > 1 > ZINC01158153-1335 $$$$ ZINC01158390 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.2204 8.3382 9.4901 C 0 0 0 0 0 0 9.4623 7.8673 8.3901 O 0 0 0 0 0 0 10.1000 7.4562 7.2794 C 0 0 0 0 0 0 11.3262 7.4664 7.1574 O 0 0 0 0 0 0 9.1707 6.9874 6.2100 C 0 0 0 0 0 0 9.7015 6.5237 4.9860 C 0 0 0 0 0 0 8.8511 6.0733 3.9576 C 0 0 0 0 0 0 7.4515 6.0696 4.1328 C 0 0 0 0 0 0 6.9144 6.5439 5.3532 C 0 0 0 0 0 0 7.7662 6.9941 6.3810 C 0 0 0 0 0 0 6.6610 5.6155 3.0414 N 0 0 0 0 0 0 5.3732 5.2299 3.0205 C 0 0 0 0 0 0 4.6391 5.1885 4.0049 O 0 0 0 0 0 0 4.8215 4.7974 1.6541 C 0 0 0 0 0 0 3.6908 5.7359 1.1968 C 0 0 0 0 0 0 3.0789 5.2682 -0.1353 C 0 0 0 0 0 0 2.6030 3.8766 -0.0461 N 0 0 0 0 0 0 3.6515 2.9246 0.3688 C 0 0 0 0 0 0 4.2951 3.3509 1.7019 C 0 0 0 0 0 0 1.2927 3.5685 -0.2366 C 0 0 0 0 0 0 0.4117 4.4222 -0.3323 O 0 0 0 0 0 0 0.8962 2.1221 -0.3615 C 0 0 0 0 0 0 -0.1480 1.6126 0.4411 C 0 0 0 0 0 0 -0.5546 0.2691 0.3145 C 0 0 0 0 0 0 0.0688 -0.5698 -0.6285 C 0 0 0 0 0 0 1.0932 -0.0632 -1.4507 C 0 0 0 0 0 0 1.5001 1.2803 -1.3248 C 0 0 0 0 0 0 -0.4271 -2.2141 -0.7835 Cl 0 0 0 0 0 0 10.8916 7.5618 9.8599 H 0 0 0 0 0 0 10.8158 9.2075 9.2079 H 0 0 0 0 0 0 9.5552 8.6294 10.3027 H 0 0 0 0 0 0 10.7716 6.5117 4.8313 H 0 0 0 0 0 0 9.2907 5.7246 3.0347 H 0 0 0 0 0 0 5.8491 6.5800 5.5256 H 0 0 0 0 0 0 7.3219 7.3461 7.3009 H 0 0 0 0 0 0 7.1457 5.5338 2.1634 H 0 0 0 0 0 0 5.6241 4.8441 0.9168 H 0 0 0 0 0 0 4.0668 6.7547 1.0928 H 0 0 0 0 0 0 2.9077 5.7779 1.9570 H 0 0 0 0 0 0 3.8266 5.3235 -0.9271 H 0 0 0 0 0 0 2.2917 5.9642 -0.4311 H 0 0 0 0 0 0 3.2859 1.9068 0.4971 H 0 0 0 0 0 0 4.4073 2.8782 -0.4160 H 0 0 0 0 0 0 5.1055 2.6663 1.9564 H 0 0 0 0 0 0 3.5563 3.2521 2.5002 H 0 0 0 0 0 0 -0.6392 2.2575 1.1567 H 0 0 0 0 0 0 -1.3491 -0.1173 0.9361 H 0 0 0 0 0 0 1.5601 -0.7061 -2.1824 H 0 0 0 0 0 0 2.2758 1.6647 -1.9716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01158390 > 34.7441 > 5.44229e-05 > 1 > ZINC01158390-1336 $$$$ ZINC01160334 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4294 2.3207 7.0491 C 0 0 0 0 0 0 -3.0790 1.5979 7.0033 C 0 0 0 0 0 0 -2.3933 1.7620 5.6610 C 0 0 0 0 0 0 -1.5193 2.8447 5.4392 C 0 0 0 0 0 0 -0.8832 3.0018 4.1928 C 0 0 0 0 0 0 -1.1119 2.0708 3.1507 C 0 0 0 0 0 0 -1.9975 0.9954 3.3769 C 0 0 0 0 0 0 -2.6329 0.8393 4.6237 C 0 0 0 0 0 0 -0.5233 2.1635 1.8601 N 0 0 0 0 0 0 0.5118 2.9055 1.4281 C 0 0 0 0 0 0 1.1643 3.6718 2.1315 O 0 0 0 0 0 0 0.8880 2.7601 -0.0470 C 0 0 0 0 0 0 0.0008 1.4356 -0.9428 S 0 0 0 0 0 0 0.7429 1.6231 -2.5327 C 0 0 0 0 0 0 1.6378 2.5603 -2.8438 N 0 0 0 0 0 0 1.9404 2.3559 -4.1670 N 0 0 0 0 0 0 1.2008 1.3131 -4.5621 C 0 0 0 0 0 0 0.4433 0.8056 -3.5615 N 0 0 0 0 0 0 -0.4572 -0.3375 -3.5703 C 0 0 0 0 0 0 1.2597 0.8037 -5.9336 C 0 0 0 0 0 0 0.0587 0.5374 -6.6273 C 0 0 0 0 0 0 0.0869 0.0222 -7.9360 C 0 0 0 0 0 0 1.3180 -0.2287 -8.5677 C 0 0 0 0 0 0 2.5213 0.0454 -7.8916 C 0 0 0 0 0 0 2.4992 0.5672 -6.5835 C 0 0 0 0 0 0 3.6938 0.8328 -5.9771 O 0 0 0 0 0 0 -1.3908 -0.3060 -8.7608 Cl 0 0 0 0 0 0 -4.3079 3.3901 6.8745 H 0 0 0 0 0 0 -5.1084 1.9336 6.2889 H 0 0 0 0 0 0 -4.9075 2.1933 8.0204 H 0 0 0 0 0 0 -3.2172 0.5359 7.2101 H 0 0 0 0 0 0 -2.4261 1.9788 7.7899 H 0 0 0 0 0 0 -1.3339 3.5645 6.2232 H 0 0 0 0 0 0 -0.2296 3.8505 4.0610 H 0 0 0 0 0 0 -2.1959 0.2756 2.5966 H 0 0 0 0 0 0 -3.3066 0.0094 4.7805 H 0 0 0 0 0 0 -0.9024 1.5518 1.1525 H 0 0 0 0 0 0 1.9614 2.5755 -0.1063 H 0 0 0 0 0 0 0.7014 3.7157 -0.5383 H 0 0 0 0 0 0 -1.4751 -0.0018 -3.7686 H 0 0 0 0 0 0 -0.1561 -1.0549 -4.3338 H 0 0 0 0 0 0 -0.4319 -0.8461 -2.6064 H 0 0 0 0 0 0 -0.8942 0.7310 -6.1585 H 0 0 0 0 0 0 1.3397 -0.6253 -9.5723 H 0 0 0 0 0 0 3.4672 -0.1386 -8.3807 H 0 0 0 0 0 0 3.6084 1.4228 -5.2350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 M END > ZINC01160334 > -6.99918 > 8.08729e-05 > 1 > ZINC01160334-1337 $$$$ ZINC01161864 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.1230 -1.1073 1.9597 C 0 0 0 0 0 0 1.9331 -0.3575 2.0161 C 0 0 0 0 0 0 0.7282 -0.8974 1.5110 C 0 0 0 0 0 0 0.7280 -2.1977 0.9621 C 0 0 0 0 0 0 1.9244 -2.9499 0.8870 C 0 0 0 0 0 0 3.1173 -2.3988 1.4005 C 0 0 0 0 0 0 1.9843 -4.2670 0.3598 N 0 0 0 0 0 0 1.1968 -4.8420 -0.5650 C 0 0 0 0 0 0 0.2143 -4.3156 -1.0826 O 0 0 0 0 0 0 1.5620 -6.2577 -0.9048 C 0 0 0 0 0 0 0.5446 -7.1916 -1.2019 C 0 0 0 0 0 0 0.8701 -8.5208 -1.5375 C 0 0 0 0 0 0 2.2186 -8.9226 -1.5887 C 0 0 0 0 0 0 3.2394 -7.9938 -1.3127 C 0 0 0 0 0 0 2.9148 -6.6658 -0.9767 C 0 0 0 0 0 0 4.8921 -8.4794 -1.3877 Cl 0 0 0 0 0 0 -0.5562 -0.1266 1.5916 C 0 0 0 0 0 0 -1.6311 -0.6899 1.7842 O 0 0 0 0 0 0 -0.4476 1.1880 1.3854 N 0 0 0 0 0 0 -1.5532 2.1299 1.3900 C 0 0 0 0 0 0 -1.1917 3.3146 0.4889 C 0 0 1 0 0 0 -1.0882 2.9841 -0.5470 H 0 0 0 0 0 0 -2.1615 4.4926 0.5628 C 0 0 0 0 0 0 -1.2821 5.7070 0.2900 C 0 0 0 0 0 0 0.1434 5.1498 0.2726 C 0 0 0 0 0 0 0.0383 3.8850 0.9088 O 0 0 0 0 0 0 4.0406 -0.6932 2.3521 H 0 0 0 0 0 0 1.9492 0.6255 2.4653 H 0 0 0 0 0 0 -0.2094 -2.6040 0.6080 H 0 0 0 0 0 0 4.0407 -2.9586 1.3674 H 0 0 0 0 0 0 2.7537 -4.8352 0.6708 H 0 0 0 0 0 0 -0.4924 -6.8839 -1.1714 H 0 0 0 0 0 0 0.0852 -9.2296 -1.7592 H 0 0 0 0 0 0 2.4718 -9.9404 -1.8476 H 0 0 0 0 0 0 3.7166 -5.9664 -0.7916 H 0 0 0 0 0 0 0.4642 1.5748 1.1940 H 0 0 0 0 0 0 -2.4742 1.6595 1.0398 H 0 0 0 0 0 0 -1.7259 2.4586 2.4154 H 0 0 0 0 0 0 -2.9828 4.3943 -0.1478 H 0 0 0 0 0 0 -2.5920 4.5724 1.5619 H 0 0 0 0 0 0 -1.5267 6.1896 -0.6569 H 0 0 0 0 0 0 -1.4010 6.4466 1.0827 H 0 0 0 0 0 0 0.4893 5.0087 -0.7528 H 0 0 0 0 0 0 0.8554 5.7972 0.7853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01161864 > 21_R_26_20_23_22 > -1.05028 > 0.000102413 > 1 > 21_R_26_20_23_22 > 21_R_26_20_23_22 > ZINC01161864-1338 $$$$ ZINC01161865 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.1867 2.4168 0.2251 C 0 0 0 0 0 0 -6.9311 2.2628 -0.3922 C 0 0 0 0 0 0 -6.7836 1.3912 -1.4955 C 0 0 0 0 0 0 -7.9085 0.6886 -1.9787 C 0 0 0 0 0 0 -9.1701 0.8268 -1.3522 C 0 0 0 0 0 0 -9.3011 1.7042 -0.2552 C 0 0 0 0 0 0 -10.3409 0.1591 -1.7999 N 0 0 0 0 0 0 -10.4487 -1.0015 -2.4689 C 0 0 0 0 0 0 -9.5039 -1.6733 -2.8762 O 0 0 0 0 0 0 -11.8585 -1.4241 -2.7639 C 0 0 0 0 0 0 -12.1517 -2.0882 -3.9758 C 0 0 0 0 0 0 -13.4666 -2.5053 -4.2625 C 0 0 0 0 0 0 -14.4971 -2.2700 -3.3323 C 0 0 0 0 0 0 -14.2103 -1.6260 -2.1141 C 0 0 0 0 0 0 -12.8968 -1.2085 -1.8273 C 0 0 0 0 0 0 -15.4675 -1.3483 -0.9673 Cl 0 0 0 0 0 0 -5.4610 1.2387 -2.1871 C 0 0 0 0 0 0 -5.3897 1.0580 -3.4004 O 0 0 0 0 0 0 -4.3920 1.2631 -1.3871 N 0 0 0 0 0 0 -3.0110 1.1249 -1.8177 C 0 0 0 0 0 0 -2.1439 2.0875 -1.0004 C 0 0 2 0 0 0 -2.4191 3.1219 -1.2178 H 0 0 0 0 0 0 -0.6384 1.9020 -1.1832 C 0 0 0 0 0 0 -0.0537 2.3019 0.1663 C 0 0 0 0 0 0 -1.2750 2.5127 1.0641 C 0 0 0 0 0 0 -2.3316 1.8497 0.3864 O 0 0 0 0 0 0 -8.2963 3.0875 1.0650 H 0 0 0 0 0 0 -6.0886 2.8305 -0.0233 H 0 0 0 0 0 0 -7.7808 0.0498 -2.8416 H 0 0 0 0 0 0 -10.2563 1.8370 0.2318 H 0 0 0 0 0 0 -11.2174 0.5740 -1.5333 H 0 0 0 0 0 0 -11.3604 -2.2778 -4.6892 H 0 0 0 0 0 0 -13.6826 -3.0089 -5.1938 H 0 0 0 0 0 0 -15.5060 -2.5902 -3.5480 H 0 0 0 0 0 0 -12.6978 -0.7374 -0.8762 H 0 0 0 0 0 0 -4.5356 1.3778 -0.3952 H 0 0 0 0 0 0 -2.8976 1.3326 -2.8836 H 0 0 0 0 0 0 -2.7017 0.0917 -1.6563 H 0 0 0 0 0 0 -0.2485 2.4985 -2.0086 H 0 0 0 0 0 0 -0.4024 0.8566 -1.3863 H 0 0 0 0 0 0 0.5804 1.5041 0.5549 H 0 0 0 0 0 0 0.5499 3.2079 0.1036 H 0 0 0 0 0 0 -1.1329 2.1151 2.0694 H 0 0 0 0 0 0 -1.5124 3.5745 1.1486 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01161865 > 21_S_26_20_23_22 > -0.900218 > 5.73194e-05 > 1 > 21_S_26_20_23_22 > 21_S_26_20_23_22 > ZINC01161865-1339 $$$$ ZINC01162075 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 0.6921 4.1959 -1.5502 C 0 0 0 0 0 0 1.8963 4.9295 -1.5681 C 0 0 0 0 0 0 2.9379 4.5254 -0.7169 C 0 0 0 0 0 0 2.7762 3.4211 0.1225 C 0 0 0 0 0 0 3.8879 3.1314 0.9130 C 0 0 0 0 0 0 3.8613 2.0428 1.7977 C 0 0 0 0 0 0 2.6918 1.2582 1.8684 C 0 0 0 0 0 0 1.5545 1.5619 1.0698 C 0 0 0 0 0 0 1.5879 2.6606 0.1678 C 0 0 0 0 0 0 0.5415 3.0794 -0.6945 C 0 0 0 0 0 0 0.3702 0.7749 1.0993 N 0 0 0 0 0 0 -0.1014 -0.0517 2.0474 C 0 0 0 0 0 0 0.4668 -0.2941 3.1094 O 0 0 0 0 0 0 -1.4458 -0.7199 1.7569 C 0 0 0 0 0 0 -2.3100 -0.0922 0.2724 S 0 0 0 0 0 0 -3.7578 -1.0912 0.3369 C 0 0 0 0 0 0 -3.9760 -2.0383 1.2566 N 0 0 0 0 0 0 -5.2072 -2.6426 1.0302 C 0 0 0 0 0 0 -5.7834 -3.6813 1.7899 C 0 0 0 0 0 0 -7.0432 -4.2138 1.4593 C 0 0 0 0 0 0 -7.7536 -3.7102 0.3520 C 0 0 0 0 0 0 -7.2030 -2.6735 -0.4246 C 0 0 0 0 0 0 -5.9431 -2.1486 -0.0851 C 0 0 0 0 0 0 -5.0280 -0.8662 -0.8711 S 0 0 0 0 0 0 -8.9504 -4.2191 0.0414 N 0 0 0 0 0 0 4.9520 4.1553 0.5888 C 0 0 0 0 0 0 4.3290 5.0695 -0.4814 C 0 0 0 0 0 0 -0.1235 4.4910 -2.1944 H 0 0 0 0 0 0 2.0141 5.7832 -2.2195 H 0 0 0 0 0 0 4.7186 1.8057 2.4102 H 0 0 0 0 0 0 2.6920 0.4148 2.5421 H 0 0 0 0 0 0 -0.3987 2.5500 -0.7071 H 0 0 0 0 0 0 -0.2623 0.9014 0.3232 H 0 0 0 0 0 0 -1.2750 -1.7913 1.6486 H 0 0 0 0 0 0 -2.0878 -0.5845 2.6280 H 0 0 0 0 0 0 -5.2416 -4.0684 2.6381 H 0 0 0 0 0 0 -7.4563 -5.0096 2.0626 H 0 0 0 0 0 0 -7.7287 -2.2720 -1.2772 H 0 0 0 0 0 0 -9.4969 -3.8864 -0.7405 H 0 0 0 0 0 0 -9.3697 -4.9613 0.5849 H 0 0 0 0 0 0 5.8476 3.6571 0.2168 H 0 0 0 0 0 0 5.2162 4.7142 1.4869 H 0 0 0 0 0 0 4.9007 5.0447 -1.4095 H 0 0 0 0 0 0 4.2718 6.1031 -0.1392 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01162075 > -3.71703 > 9.32851e-05 > 1 > ZINC01162075-1340 $$$$ ZINC01162188 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5586 3.8653 -1.1263 C 0 0 0 0 0 0 -2.1504 3.3648 -1.4864 C 0 0 0 0 0 0 -1.5126 2.4667 -0.4015 C 0 0 1 0 0 0 -2.2465 1.7045 -0.1368 H 0 0 0 0 0 0 -0.2626 1.7354 -0.9275 C 0 0 0 0 0 0 0.4047 2.2188 -1.8405 O 0 0 0 0 0 0 0.0029 0.5584 -0.3493 N 0 0 0 0 0 0 1.1079 -0.2901 -0.5340 C 0 0 0 0 0 0 1.2384 -1.3359 0.2820 N 0 0 0 0 0 0 2.3925 -2.0896 0.0236 C 0 0 0 0 0 0 3.1154 -1.5774 -1.0301 C 0 0 0 0 0 0 2.3943 -0.1481 -1.7219 S 0 0 0 0 0 0 2.6996 -3.2649 0.8507 C 0 0 0 0 0 0 4.0107 -3.7908 0.8858 C 0 0 0 0 0 0 4.3102 -4.9198 1.6738 C 0 0 0 0 0 0 3.2991 -5.5373 2.4338 C 0 0 0 0 0 0 1.9888 -5.0244 2.4047 C 0 0 0 0 0 0 1.6919 -3.8946 1.6171 C 0 0 0 0 0 0 -1.1624 3.4283 1.1093 S 0 0 0 0 0 0 -0.5495 2.1848 2.2234 C 0 0 0 0 0 0 0.4889 2.5373 2.9601 N 0 0 0 0 0 0 2.4083 1.2093 5.0291 H 0 0 0 0 0 0 0.9893 1.6113 3.7822 C 0 0 0 0 0 0 2.0639 1.9400 4.5465 O 0 0 0 0 0 0 0.4377 0.3276 3.8645 C 0 0 0 0 0 0 -0.6649 0.0699 3.0378 C 0 0 0 0 0 0 -1.1605 1.0010 2.2055 N 0 0 0 0 0 0 -1.3408 -1.2832 3.0121 C 0 0 0 0 0 0 -3.9725 4.4680 -1.9350 H 0 0 0 0 0 0 -4.2419 3.0347 -0.9483 H 0 0 0 0 0 0 -3.5454 4.4866 -0.2303 H 0 0 0 0 0 0 -1.4997 4.2191 -1.6807 H 0 0 0 0 0 0 -2.2088 2.8156 -2.4277 H 0 0 0 0 0 0 -0.6021 0.3234 0.4292 H 0 0 0 0 0 0 4.0341 -1.9562 -1.4485 H 0 0 0 0 0 0 4.7997 -3.3257 0.3142 H 0 0 0 0 0 0 5.3169 -5.3119 1.6951 H 0 0 0 0 0 0 3.5283 -6.4045 3.0366 H 0 0 0 0 0 0 1.2100 -5.4995 2.9835 H 0 0 0 0 0 0 0.6813 -3.5149 1.5967 H 0 0 0 0 0 0 0.8354 -0.4334 4.5191 H 0 0 0 0 0 0 -2.4152 -1.1735 3.1613 H 0 0 0 0 0 0 -1.1741 -1.7676 2.0498 H 0 0 0 0 0 0 -0.9521 -1.9353 3.7940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01162188 > 3_S_19_5_2_4 > -151.737 > 0.000122777 > 1 > 3_S_19_5_2_4 > 3_S_19_5_2_4 > ZINC01162188-1341 $$$$ ZINC01162189 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.5722 0.5907 -5.1394 C 0 0 0 0 0 0 -0.0145 1.4973 -4.0292 C 0 0 0 0 0 0 0.4005 0.7512 -2.7395 C 0 0 2 0 0 0 1.0806 -0.0493 -3.0330 H 0 0 0 0 0 0 -0.7919 0.1198 -1.9947 C 0 0 0 0 0 0 -1.9035 0.6436 -2.0401 O 0 0 0 0 0 0 -0.5263 -1.0171 -1.3400 N 0 0 0 0 0 0 -1.3673 -1.7724 -0.5045 C 0 0 0 0 0 0 -0.8362 -2.8009 0.1569 N 0 0 0 0 0 0 -1.7637 -3.4569 0.9793 C 0 0 0 0 0 0 -3.0143 -2.8876 0.9031 C 0 0 0 0 0 0 -3.0777 -1.5262 -0.1846 S 0 0 0 0 0 0 -1.3377 -4.6022 1.7934 C 0 0 0 0 0 0 -2.0626 -4.9636 2.9509 C 0 0 0 0 0 0 -1.6615 -6.0649 3.7330 C 0 0 0 0 0 0 -0.5321 -6.8187 3.3621 C 0 0 0 0 0 0 0.1951 -6.4703 2.2083 C 0 0 0 0 0 0 -0.2070 -5.3679 1.4285 C 0 0 0 0 0 0 1.3560 1.8650 -1.6607 S 0 0 0 0 0 0 1.7966 0.7915 -0.3131 C 0 0 0 0 0 0 1.6741 1.3088 0.8965 N 0 0 0 0 0 0 2.0103 0.3691 3.8522 H 0 0 0 0 0 0 1.9744 0.5137 1.9266 C 0 0 0 0 0 0 1.8496 1.0125 3.1846 O 0 0 0 0 0 0 2.4040 -0.8045 1.7354 C 0 0 0 0 0 0 2.5014 -1.2410 0.4069 C 0 0 0 0 0 0 2.1904 -0.4416 -0.6274 N 0 0 0 0 0 0 2.9329 -2.6519 0.0728 C 0 0 0 0 0 0 -1.4931 0.0960 -4.8283 H 0 0 0 0 0 0 -0.8025 1.1731 -6.0319 H 0 0 0 0 0 0 0.1462 -0.1789 -5.4226 H 0 0 0 0 0 0 -0.7467 2.2702 -3.7888 H 0 0 0 0 0 0 0.8528 2.0270 -4.4242 H 0 0 0 0 0 0 0.4491 -1.2875 -1.3347 H 0 0 0 0 0 0 -3.9112 -3.1910 1.4191 H 0 0 0 0 0 0 -2.9273 -4.3910 3.2515 H 0 0 0 0 0 0 -2.2212 -6.3311 4.6182 H 0 0 0 0 0 0 -0.2256 -7.6647 3.9605 H 0 0 0 0 0 0 1.0589 -7.0508 1.9183 H 0 0 0 0 0 0 0.3514 -5.1149 0.5394 H 0 0 0 0 0 0 2.6441 -1.4633 2.5565 H 0 0 0 0 0 0 2.1062 -3.3431 0.2360 H 0 0 0 0 0 0 3.2472 -2.7318 -0.9684 H 0 0 0 0 0 0 3.7682 -2.9567 0.7030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01162189 > 3_R_19_5_2_4 > -151.762 > 0.000135899 > 1 > 3_R_19_5_2_4 > 3_R_19_5_2_4 > ZINC01162189-1342 $$$$ ZINC01164595 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9530 -3.6153 -0.7544 C 0 0 0 0 0 0 -0.6118 -2.2501 -0.5922 O 0 0 0 0 0 0 0.3647 -1.9150 0.2710 C 0 0 0 0 0 0 0.9859 -2.7391 0.9446 O 0 0 0 0 0 0 0.6142 -0.4451 0.3296 C 0 0 0 0 0 0 1.6276 0.0511 1.1797 C 0 0 0 0 0 0 1.8901 1.4328 1.2550 C 0 0 0 0 0 0 1.1492 2.3474 0.4766 C 0 0 0 0 0 0 0.1306 1.8563 -0.3650 C 0 0 0 0 0 0 -0.1344 0.4747 -0.4426 C 0 0 0 0 0 0 1.3795 3.8005 0.5366 C 0 0 0 0 0 0 2.5337 4.5029 0.4821 C 0 0 0 0 0 0 3.8924 3.9967 0.2256 C 0 0 0 0 0 0 4.2094 2.8185 0.0638 O 0 0 0 0 0 0 4.8050 4.9892 0.1833 N 0 0 0 0 0 0 4.3232 6.2009 0.4524 C 0 0 0 0 0 0 5.0090 7.2173 0.5590 O 0 0 0 0 0 0 2.6086 6.2514 0.6749 S 0 0 0 0 0 0 6.2426 4.7336 0.0058 C 0 0 0 0 0 0 6.6244 4.7576 -1.4778 C 0 0 0 0 0 0 5.8065 5.1342 -2.3168 O 0 0 0 0 0 0 7.8737 4.3565 -1.7563 N 0 0 0 0 0 0 8.5502 4.2535 -3.0014 C 0 0 0 0 0 0 7.9750 4.5331 -4.2657 C 0 0 0 0 0 0 8.7431 4.3937 -5.4389 C 0 0 0 0 0 0 10.0853 3.9750 -5.3623 C 0 0 0 0 0 0 10.6603 3.6942 -4.1082 C 0 0 0 0 0 0 9.8943 3.8331 -2.9357 C 0 0 0 0 0 0 10.4509 3.5612 -1.7299 F 0 0 0 0 0 0 -0.0963 -4.1902 -1.1085 H 0 0 0 0 0 0 -1.2947 -4.0450 0.1882 H 0 0 0 0 0 0 -1.7555 -3.7139 -1.4851 H 0 0 0 0 0 0 2.2143 -0.6308 1.7794 H 0 0 0 0 0 0 2.6693 1.7824 1.9162 H 0 0 0 0 0 0 -0.4520 2.5402 -0.9653 H 0 0 0 0 0 0 -0.9177 0.1327 -1.1035 H 0 0 0 0 0 0 0.4817 4.3718 0.7207 H 0 0 0 0 0 0 6.8424 5.4773 0.5332 H 0 0 0 0 0 0 6.5190 3.7686 0.4342 H 0 0 0 0 0 0 8.4383 4.0843 -0.9655 H 0 0 0 0 0 0 6.9496 4.8537 -4.3668 H 0 0 0 0 0 0 8.2974 4.6090 -6.3997 H 0 0 0 0 0 0 10.6722 3.8687 -6.2633 H 0 0 0 0 0 0 11.6886 3.3718 -4.0405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC01164595 > -28.5637 > 0.000116124 > 1 > ZINC01164595-1343 $$$$ ZINC01165482 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.4288 0.8459 1.1420 C 0 0 0 0 0 0 -0.5418 1.7744 0.3379 C 0 0 0 0 0 0 0.3509 1.2484 -0.6174 C 0 0 0 0 0 0 1.1731 2.1147 -1.3619 C 0 0 0 0 0 0 1.1090 3.5054 -1.1516 C 0 0 0 0 0 0 0.2266 4.0428 -0.1879 C 0 0 0 0 0 0 -0.6021 3.1680 0.5477 C 0 0 0 0 0 0 0.1211 5.3695 0.0292 N 0 0 0 0 0 0 1.0007 6.4243 0.0770 C 0 0 0 0 0 0 0.4425 7.5557 0.4695 N 0 0 0 0 0 0 1.3114 8.5604 0.5266 C 0 0 0 0 0 0 2.6104 8.5161 0.2394 N 0 0 0 0 0 0 2.9893 7.3117 -0.1394 C 0 0 0 0 0 0 2.2709 6.2164 -0.2381 N 0 0 0 0 0 0 4.3044 7.1879 -0.4527 N 0 0 0 0 0 0 0.7574 9.9186 0.9178 C 0 0 0 0 0 0 0.8438 10.2087 2.4167 C 0 0 0 0 0 0 -0.0814 10.7840 2.9949 O 0 0 0 0 0 0 2.1393 9.8168 3.1431 C 0 0 0 0 0 0 2.3046 10.5805 4.7882 S 0 0 0 0 0 0 2.3706 12.3153 4.4924 C 0 0 0 0 0 0 3.3355 12.8490 3.6148 C 0 0 0 0 0 0 3.3756 14.2376 3.3788 C 0 0 0 0 0 0 2.4535 15.0887 4.0191 C 0 0 0 0 0 0 1.4921 14.5531 4.8982 C 0 0 0 0 0 0 1.4516 13.1652 5.1368 C 0 0 0 0 0 0 2.5032 16.7871 3.7262 Cl 0 0 0 0 0 0 -0.9456 0.5872 2.0845 H 0 0 0 0 0 0 -2.3861 1.3182 1.3644 H 0 0 0 0 0 0 -1.6290 -0.0756 0.5945 H 0 0 0 0 0 0 0.4084 0.1822 -0.7846 H 0 0 0 0 0 0 1.8547 1.7145 -2.0976 H 0 0 0 0 0 0 1.7433 4.1535 -1.7386 H 0 0 0 0 0 0 -1.2865 3.5608 1.2856 H 0 0 0 0 0 0 -0.7740 5.6522 0.3893 H 0 0 0 0 0 0 4.9222 7.9337 -0.1829 H 0 0 0 0 0 0 4.6676 6.2526 -0.5350 H 0 0 0 0 0 0 1.2963 10.6974 0.3795 H 0 0 0 0 0 0 -0.2856 9.9824 0.6081 H 0 0 0 0 0 0 2.1616 8.7335 3.2606 H 0 0 0 0 0 0 2.9964 10.0932 2.5293 H 0 0 0 0 0 0 4.0493 12.2007 3.1292 H 0 0 0 0 0 0 4.1141 14.6529 2.7091 H 0 0 0 0 0 0 0.7847 15.2064 5.3872 H 0 0 0 0 0 0 0.7102 12.7503 5.8042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01165482 > -188.345 > 5.24078e-05 > 1 > ZINC01165482-1344 $$$$ ZINC01166415 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.5490 -8.5843 -0.0112 C 0 0 0 0 0 0 -7.2837 -7.8262 -0.2522 C 0 0 0 0 0 0 -6.1388 -7.8009 0.5208 C 0 0 0 0 0 0 -5.1312 -7.0031 -0.0406 N 0 0 0 0 0 0 -5.5003 -6.4264 -1.1810 C 0 0 0 0 0 0 -7.1352 -6.8310 -1.6803 S 0 0 0 0 0 0 -4.5773 -5.5858 -1.8341 N 0 0 0 0 0 0 -4.7403 -4.9011 -2.9750 C 0 0 0 0 0 0 -5.7572 -4.9208 -3.6625 O 0 0 0 0 0 0 -3.5514 -4.0488 -3.4238 C 0 0 0 0 0 0 -2.5861 -3.3194 -2.0579 S 0 0 0 0 0 0 -3.7718 -2.0673 -1.4456 C 0 0 0 0 0 0 -3.2592 -1.1951 -0.2951 C 0 0 0 0 0 0 -4.0449 -0.4348 0.2635 O 0 0 0 0 0 0 -1.9610 -1.3322 0.0266 N 0 0 0 0 0 0 -1.1879 -0.6870 1.0301 C 0 0 0 0 0 0 0.0904 -1.2233 1.2978 C 0 0 0 0 0 0 0.9251 -0.6373 2.2690 C 0 0 0 0 0 0 0.4907 0.4968 2.9799 C 0 0 0 0 0 0 -0.7782 1.0445 2.7151 C 0 0 0 0 0 0 -1.6144 0.4597 1.7442 C 0 0 0 0 0 0 -5.8681 -8.4807 1.7931 C 0 0 0 0 0 0 -6.8562 -8.5519 2.7996 C 0 0 0 0 0 0 -6.5924 -9.2109 4.0167 C 0 0 0 0 0 0 -5.3350 -9.8042 4.2381 C 0 0 0 0 0 0 -4.3417 -9.7347 3.2428 C 0 0 0 0 0 0 -4.6081 -9.0746 2.0269 C 0 0 0 0 0 0 -9.2230 -8.0188 0.6320 H 0 0 0 0 0 0 -9.0699 -8.7842 -0.9479 H 0 0 0 0 0 0 -8.3473 -9.5444 0.4645 H 0 0 0 0 0 0 -3.6929 -5.4665 -1.3657 H 0 0 0 0 0 0 -3.9034 -3.2534 -4.0822 H 0 0 0 0 0 0 -2.8920 -4.6790 -4.0209 H 0 0 0 0 0 0 -4.6842 -2.5634 -1.1128 H 0 0 0 0 0 0 -4.0526 -1.4089 -2.2682 H 0 0 0 0 0 0 -1.4861 -2.0381 -0.5176 H 0 0 0 0 0 0 0.4423 -2.0937 0.7634 H 0 0 0 0 0 0 1.8996 -1.0584 2.4690 H 0 0 0 0 0 0 1.1298 0.9476 3.7256 H 0 0 0 0 0 0 -1.1141 1.9174 3.2558 H 0 0 0 0 0 0 -2.5761 0.9154 1.5640 H 0 0 0 0 0 0 -7.8192 -8.0889 2.6447 H 0 0 0 0 0 0 -7.3538 -9.2574 4.7818 H 0 0 0 0 0 0 -5.1311 -10.3085 5.1718 H 0 0 0 0 0 0 -3.3747 -10.1862 3.4110 H 0 0 0 0 0 0 -3.8426 -9.0238 1.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01166415 > -3.77734 > 8.25001e-05 > 1 > ZINC01166415-1345 $$$$ ZINC01166605 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.8814 -1.5865 5.0556 C 0 0 0 0 0 0 -6.3200 -2.4429 3.8858 C 0 0 0 0 0 0 -7.0483 -1.8736 2.8245 C 0 0 0 0 0 0 -7.4615 -2.6651 1.7338 C 0 0 0 0 0 0 -7.1239 -4.0418 1.6960 C 0 0 0 0 0 0 -6.4192 -4.6212 2.7799 C 0 0 0 0 0 0 -6.0165 -3.8169 3.8651 C 0 0 0 0 0 0 -6.0792 -6.1030 2.7963 C 0 0 0 0 0 0 -7.4637 -4.8121 0.6476 N 0 0 0 0 0 0 -6.6907 -4.8442 -0.8922 S 0 0 0 0 0 0 -7.3445 -3.8099 -1.7069 O 0 0 0 0 0 0 -6.7171 -6.2602 -1.2855 O 0 0 0 0 0 0 -5.0006 -4.3596 -0.5360 C 0 0 0 0 0 0 -4.0274 -5.3451 -0.2876 C 0 0 0 0 0 0 -2.7103 -4.9629 0.0352 C 0 0 0 0 0 0 -2.3641 -3.5907 0.1160 C 0 0 0 0 0 0 -3.3444 -2.6126 -0.1625 C 0 0 0 0 0 0 -4.6614 -2.9950 -0.4847 C 0 0 0 0 0 0 -1.0567 -3.1340 0.4307 N 0 0 0 0 0 0 -0.0840 -3.7622 1.1141 C 0 0 0 0 0 0 -0.1775 -4.8893 1.5951 O 0 0 0 0 0 0 1.1740 -2.9554 1.2602 C 0 0 0 0 0 0 1.7838 -2.4169 0.1021 C 0 0 0 0 0 0 2.9754 -1.6726 0.1963 C 0 0 0 0 0 0 3.5719 -1.4609 1.4521 C 0 0 0 0 0 0 2.9751 -1.9934 2.6101 C 0 0 0 0 0 0 1.7819 -2.7392 2.5253 C 0 0 0 0 0 0 1.0876 -3.3202 4.0001 Cl 0 0 0 0 0 0 -8.2866 -2.0133 0.6364 C 0 0 0 0 0 0 -6.6232 -1.6316 5.8532 H 0 0 0 0 0 0 -4.9270 -1.9329 5.4534 H 0 0 0 0 0 0 -5.7617 -0.5451 4.7557 H 0 0 0 0 0 0 -7.3011 -0.8235 2.8509 H 0 0 0 0 0 0 -5.4704 -4.2546 4.6884 H 0 0 0 0 0 0 -5.5400 -6.3902 1.8945 H 0 0 0 0 0 0 -5.4512 -6.3575 3.6504 H 0 0 0 0 0 0 -6.9895 -6.6991 2.8605 H 0 0 0 0 0 0 -7.6882 -5.7560 0.9116 H 0 0 0 0 0 0 -4.2965 -6.3899 -0.3408 H 0 0 0 0 0 0 -1.9822 -5.7401 0.2162 H 0 0 0 0 0 0 -3.1035 -1.5605 -0.1158 H 0 0 0 0 0 0 -5.4195 -2.2516 -0.6805 H 0 0 0 0 0 0 -0.8451 -2.1803 0.1864 H 0 0 0 0 0 0 1.3486 -2.5907 -0.8721 H 0 0 0 0 0 0 3.4371 -1.2717 -0.6954 H 0 0 0 0 0 0 4.4882 -0.8931 1.5291 H 0 0 0 0 0 0 3.4322 -1.8276 3.5749 H 0 0 0 0 0 0 -8.8415 -1.1581 1.0216 H 0 0 0 0 0 0 -7.6448 -1.6639 -0.1708 H 0 0 0 0 0 0 -9.0139 -2.7104 0.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01166605 > -6.87439 > 8.56026e-05 > 1 > ZINC01166605-1346 $$$$ ZINC01166792 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.5496 -1.3471 -0.7287 C 0 0 0 0 0 0 -8.3887 -0.4819 -0.2823 C 0 0 0 0 0 0 -8.6273 0.8039 0.2446 C 0 0 0 0 0 0 -7.5514 1.6152 0.6622 C 0 0 0 0 0 0 -6.2277 1.1290 0.5632 C 0 0 0 0 0 0 -5.9887 -0.1550 0.0270 C 0 0 0 0 0 0 -7.0662 -0.9581 -0.3908 C 0 0 0 0 0 0 -4.2077 -0.8122 -0.1294 Br 0 0 0 0 0 0 -5.1699 1.9017 0.9660 O 0 0 0 0 0 0 -4.8525 1.7658 2.3499 C 0 0 0 0 0 0 -3.3539 1.9953 2.5569 C 0 0 0 0 0 0 -2.9435 2.3412 3.6631 O 0 0 0 0 0 0 -2.5802 1.7713 1.4814 N 0 0 0 0 0 0 -1.1699 1.8501 1.3257 C 0 0 0 0 0 0 -0.3042 2.4596 2.2644 C 0 0 0 0 0 0 1.0825 2.4945 2.0280 C 0 0 0 0 0 0 1.6166 1.9332 0.8536 C 0 0 0 0 0 0 0.7673 1.3401 -0.1032 C 0 0 0 0 0 0 -0.6262 1.2967 0.1466 C 0 0 0 0 0 0 1.3772 0.7838 -1.2606 N 0 0 0 0 0 0 0.8360 0.4617 -2.4462 C 0 0 0 0 0 0 -0.3463 0.6122 -2.7505 O 0 0 0 0 0 0 1.7954 -0.0949 -3.4202 C 0 0 0 0 0 0 1.6087 -0.5261 -4.7052 C 0 0 0 0 0 0 2.8775 -0.9635 -5.1788 C 0 0 0 0 0 0 3.7512 -0.7675 -4.1474 C 0 0 0 0 0 0 3.1099 -0.2386 -3.0683 O 0 0 0 0 0 0 -7.8254 3.0030 1.2103 C 0 0 0 0 0 0 -10.3521 -0.7363 -1.1437 H 0 0 0 0 0 0 -9.2380 -2.0565 -1.4962 H 0 0 0 0 0 0 -9.9477 -1.9091 0.1165 H 0 0 0 0 0 0 -9.6408 1.1711 0.3251 H 0 0 0 0 0 0 -6.8678 -1.9399 -0.7948 H 0 0 0 0 0 0 -5.1023 0.7741 2.7323 H 0 0 0 0 0 0 -5.4164 2.4959 2.9310 H 0 0 0 0 0 0 -3.1016 1.4610 0.6723 H 0 0 0 0 0 0 -0.6780 2.9092 3.1718 H 0 0 0 0 0 0 1.7367 2.9568 2.7525 H 0 0 0 0 0 0 2.6842 1.9724 0.6929 H 0 0 0 0 0 0 -1.2959 0.8254 -0.5574 H 0 0 0 0 0 0 2.3750 0.6424 -1.2265 H 0 0 0 0 0 0 0.6637 -0.5217 -5.2299 H 0 0 0 0 0 0 3.1191 -1.3697 -6.1506 H 0 0 0 0 0 0 4.8105 -0.9412 -4.0191 H 0 0 0 0 0 0 -7.0617 3.7079 0.8800 H 0 0 0 0 0 0 -8.7916 3.3770 0.8710 H 0 0 0 0 0 0 -7.8288 2.9848 2.3001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01166792 > 23.77 > 6.68446e-05 > 1 > ZINC01166792-1347 $$$$ ZINC01167966 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7492 1.4844 2.5668 C 0 0 0 0 0 0 -0.1609 0.9291 1.6296 O 0 0 0 0 0 0 0.0574 -0.3622 1.1959 C 0 0 0 0 0 0 1.0245 -1.2313 1.7579 C 0 0 0 0 0 0 1.1741 -2.5445 1.2721 C 0 0 0 0 0 0 0.3686 -3.0154 0.2141 C 0 0 0 0 0 0 -0.6050 -2.1580 -0.3343 C 0 0 0 0 0 0 -0.7476 -0.8361 0.1351 C 0 0 0 0 0 0 -1.7172 -0.0298 -0.4041 O 0 0 0 0 0 0 -1.3789 0.8829 -1.3468 C 0 0 0 0 0 0 -0.2517 0.9734 -1.8394 O 0 0 0 0 0 0 -2.5376 1.7581 -1.7151 C 0 0 0 0 0 0 -3.4389 2.1100 -0.6793 C 0 0 0 0 0 0 -4.5407 2.9469 -0.9230 C 0 0 0 0 0 0 -4.7625 3.4496 -2.2137 C 0 0 0 0 0 0 -3.8878 3.1124 -3.2643 C 0 0 0 0 0 0 -2.7680 2.2630 -3.0331 C 0 0 0 0 0 0 -1.9409 1.9438 -4.1429 C 0 0 0 0 0 0 -2.2060 2.4627 -5.4244 C 0 0 0 0 0 0 -3.3080 3.3090 -5.6298 C 0 0 0 0 0 0 -4.1481 3.6305 -4.5503 C 0 0 0 0 0 0 0.4787 -4.3905 -0.3011 C 0 0 0 0 0 0 1.5661 -5.0756 -0.7417 C 0 0 0 0 0 0 2.9161 -4.4960 -0.9052 C 0 0 0 0 0 0 3.2268 -3.3298 -0.6777 O 0 0 0 0 0 0 3.8775 -5.3248 -1.3460 N 0 0 0 0 0 0 3.7508 -6.6296 -1.6818 C 0 0 0 0 0 0 5.0264 -7.5402 -2.2111 S 0 0 0 0 0 0 2.5015 -7.1333 -1.5549 N 0 0 0 0 0 0 1.4033 -6.4877 -1.1297 C 0 0 0 0 0 0 0.3389 -7.1031 -1.0784 O 0 0 0 0 0 0 0.6976 0.9678 3.5260 H 0 0 0 0 0 0 1.7741 1.4559 2.1939 H 0 0 0 0 0 0 0.4916 2.5290 2.7415 H 0 0 0 0 0 0 1.6630 -0.9166 2.5682 H 0 0 0 0 0 0 1.9171 -3.1888 1.7186 H 0 0 0 0 0 0 -1.2436 -2.5061 -1.1329 H 0 0 0 0 0 0 -3.2814 1.7517 0.3287 H 0 0 0 0 0 0 -5.2120 3.2078 -0.1176 H 0 0 0 0 0 0 -5.6102 4.0945 -2.3938 H 0 0 0 0 0 0 -1.0861 1.2935 -4.0492 H 0 0 0 0 0 0 -1.5592 2.2082 -6.2514 H 0 0 0 0 0 0 -3.5109 3.7076 -6.6132 H 0 0 0 0 0 0 -4.9974 4.2771 -4.7158 H 0 0 0 0 0 0 -0.4583 -4.9284 -0.2446 H 0 0 0 0 0 0 4.7961 -4.9186 -1.4466 H 0 0 0 0 0 0 2.3766 -8.1024 -1.8078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 M END > ZINC01167966 > -5.29528 > 4.8935e-05 > 1 > ZINC01167966-1348 $$$$ ZINC01168265 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3400 -0.8297 1.5628 C 0 0 0 0 0 0 2.3624 0.5895 1.5886 O 0 0 0 0 0 0 1.2508 1.2709 1.1373 C 0 0 0 0 0 0 0.0204 0.6419 0.8216 C 0 0 0 0 0 0 -1.0834 1.3908 0.3579 C 0 0 0 0 0 0 -0.9630 2.7894 0.2447 C 0 0 0 0 0 0 0.2479 3.4300 0.5626 C 0 0 0 0 0 0 1.3564 2.6745 0.9988 C 0 0 0 0 0 0 2.5276 3.3185 1.3056 O 0 0 0 0 0 0 3.5271 3.1955 0.3018 C 0 0 0 0 0 0 4.7861 4.0019 0.6023 C 0 0 0 0 0 0 4.8438 4.7914 1.7733 C 0 0 0 0 0 0 5.9909 5.5468 2.0764 C 0 0 0 0 0 0 7.0969 5.5227 1.2095 C 0 0 0 0 0 0 7.0579 4.7436 0.0362 C 0 0 0 0 0 0 5.9025 3.9778 -0.2770 C 0 0 0 0 0 0 5.8985 3.2083 -1.4661 C 0 0 0 0 0 0 7.0174 3.2006 -2.3212 C 0 0 0 0 0 0 8.1560 3.9614 -2.0011 C 0 0 0 0 0 0 8.1756 4.7317 -0.8241 C 0 0 0 0 0 0 0.3653 5.1456 0.4006 Cl 0 0 0 0 0 0 -2.3752 0.7608 0.0310 C 0 0 0 0 0 0 -2.6565 -0.3009 -0.7685 C 0 0 0 0 0 0 -1.6688 -1.0064 -1.6142 C 0 0 0 0 0 0 -0.4779 -0.7189 -1.7162 O 0 0 0 0 0 0 -2.1244 -2.0450 -2.3325 N 0 0 0 0 0 0 -3.3847 -2.4932 -2.3838 C 0 0 0 0 0 0 -3.6983 -3.4532 -3.0755 O 0 0 0 0 0 0 -4.2845 -1.8360 -1.6427 N 0 0 0 0 0 0 -4.0488 -0.7807 -0.8483 C 0 0 0 0 0 0 -4.9911 -0.2842 -0.2312 O 0 0 0 0 0 0 1.6079 -1.2285 2.2659 H 0 0 0 0 0 0 2.1263 -1.2086 0.5621 H 0 0 0 0 0 0 3.3185 -1.2091 1.8566 H 0 0 0 0 0 0 -0.0952 -0.4252 0.9271 H 0 0 0 0 0 0 -1.7995 3.3840 -0.0924 H 0 0 0 0 0 0 3.8091 2.1483 0.1878 H 0 0 0 0 0 0 3.1209 3.5335 -0.6533 H 0 0 0 0 0 0 4.0036 4.8241 2.4517 H 0 0 0 0 0 0 6.0202 6.1453 2.9752 H 0 0 0 0 0 0 7.9738 6.1060 1.4496 H 0 0 0 0 0 0 5.0429 2.6127 -1.7448 H 0 0 0 0 0 0 7.0007 2.6090 -3.2251 H 0 0 0 0 0 0 9.0140 3.9552 -2.6576 H 0 0 0 0 0 0 9.0533 5.3142 -0.5849 H 0 0 0 0 0 0 -3.1986 1.1938 0.5831 H 0 0 0 0 0 0 -1.4489 -2.5295 -2.9024 H 0 0 0 0 0 0 -5.2359 -2.1661 -1.6862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 M END > ZINC01168265 > -18.8404 > 4.30205e-05 > 1 > ZINC01168265-1349 $$$$ ZINC01169259 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0407 -5.8539 -4.8444 C 0 0 0 0 0 0 -0.0559 -6.5823 -3.9465 C 0 0 0 0 0 0 0.2724 -7.9240 -4.2379 C 0 0 0 0 0 0 1.1893 -8.6254 -3.4332 C 0 0 0 0 0 0 1.7873 -7.9872 -2.3319 C 0 0 0 0 0 0 1.4632 -6.6504 -2.0341 C 0 0 0 0 0 0 0.5352 -5.9402 -2.8280 C 0 0 0 0 0 0 0.2162 -4.4886 -2.4924 C 0 0 0 0 0 0 0.5658 -4.1458 -1.1580 O 0 0 0 0 0 0 0.5413 -2.7990 -0.9008 C 0 0 0 0 0 0 -0.6848 -2.1103 -0.7418 C 0 0 0 0 0 0 -0.6579 -0.7186 -0.4704 C 0 0 0 0 0 0 0.5634 -0.0258 -0.3390 C 0 0 0 0 0 0 1.7741 -0.7299 -0.5050 C 0 0 0 0 0 0 1.7645 -2.1092 -0.7749 C 0 0 0 0 0 0 3.4171 -3.0305 -0.9954 Br 0 0 0 0 0 0 0.5381 1.4243 -0.0775 C 0 0 0 0 0 0 1.1719 2.1485 0.8808 C 0 0 0 0 0 0 1.9619 1.5689 1.9885 C 0 0 0 0 0 0 2.1184 0.3688 2.2012 O 0 0 0 0 0 0 2.5432 2.4372 2.8313 N 0 0 0 0 0 0 2.4559 3.7724 2.7928 C 0 0 0 0 0 0 3.0251 4.4793 3.6143 O 0 0 0 0 0 0 1.7086 4.2957 1.8132 N 0 0 0 0 0 0 1.0496 3.6177 0.8611 C 0 0 0 0 0 0 0.3966 4.2486 0.0298 O 0 0 0 0 0 0 -1.8485 -2.8424 -0.8601 O 0 0 0 0 0 0 -3.0857 -2.1991 -0.5945 C 0 0 0 0 0 0 -0.6255 -4.9043 -5.1826 H 0 0 0 0 0 0 -1.2828 -6.4430 -5.7293 H 0 0 0 0 0 0 -1.9695 -5.6578 -4.3081 H 0 0 0 0 0 0 -0.1760 -8.4246 -5.0839 H 0 0 0 0 0 0 1.4368 -9.6516 -3.6629 H 0 0 0 0 0 0 2.4961 -8.5200 -1.7149 H 0 0 0 0 0 0 1.9347 -6.1695 -1.1888 H 0 0 0 0 0 0 -0.8490 -4.3125 -2.6388 H 0 0 0 0 0 0 0.7535 -3.8519 -3.1975 H 0 0 0 0 0 0 -1.5729 -0.1593 -0.3498 H 0 0 0 0 0 0 2.7228 -0.2215 -0.4198 H 0 0 0 0 0 0 -0.0215 1.9731 -0.8229 H 0 0 0 0 0 0 3.0915 2.0400 3.5781 H 0 0 0 0 0 0 1.6332 5.3005 1.7888 H 0 0 0 0 0 0 -3.8931 -2.9263 -0.6799 H 0 0 0 0 0 0 -3.1155 -1.7919 0.4171 H 0 0 0 0 0 0 -3.2831 -1.4027 -1.3131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01169259 > -23.7547 > 0.000136099 > 1 > ZINC01169259-1350 $$$$ ZINC01169816 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.9621 -1.1497 -0.4036 C 0 0 0 0 0 0 -3.7842 -0.2326 -0.1165 C 0 0 0 0 0 0 -2.8413 -0.6276 0.8562 C 0 0 0 0 0 0 -1.7246 0.1815 1.1402 C 0 0 0 0 0 0 -1.5184 1.4016 0.4612 C 0 0 0 0 0 0 -2.4570 1.7889 -0.5187 C 0 0 0 0 0 0 -3.5835 0.9917 -0.8066 C 0 0 0 0 0 0 -4.7444 1.6191 -2.0385 S 0 0 0 0 0 0 -4.2151 2.8660 -2.6094 O 0 0 0 0 0 0 -5.1733 0.5138 -2.9051 O 0 0 0 0 0 0 -6.1061 2.0533 -1.0904 N 0 0 2 0 0 0 -6.0119 3.1966 -0.1840 C 0 0 0 0 0 0 -0.3354 2.2352 0.7558 C 0 0 0 0 0 0 -0.3912 3.5932 1.1681 C 0 0 0 0 0 0 -1.6086 4.2872 1.3849 C 0 0 0 0 0 0 -1.5957 5.6356 1.7923 C 0 0 0 0 0 0 -0.3720 6.2999 1.9971 C 0 0 0 0 0 0 0.8448 5.6189 1.7963 C 0 0 0 0 0 0 0.8417 4.2626 1.3796 C 0 0 0 0 0 0 2.0328 3.5216 1.1675 C 0 0 0 0 0 0 2.0052 2.2222 0.7948 N 0 0 0 0 0 0 0.8450 1.5920 0.5947 N 0 0 0 0 0 0 3.2410 4.1023 1.3200 N 0 0 0 0 0 0 4.5172 3.6975 1.1824 C 0 0 0 0 0 0 4.9555 2.4541 1.6889 C 0 0 0 0 0 0 6.3015 2.0645 1.5500 C 0 0 0 0 0 0 7.2189 2.9183 0.9101 C 0 0 0 0 0 0 6.7897 4.1621 0.4104 C 0 0 0 0 0 0 5.4433 4.5523 0.5486 C 0 0 0 0 0 0 8.8682 2.4440 0.7414 Cl 0 0 0 0 0 0 -4.8639 -1.5912 -1.3962 H 0 0 0 0 0 0 -5.0135 -1.9677 0.3154 H 0 0 0 0 0 0 -5.9081 -0.6132 -0.3568 H 0 0 0 0 0 0 -2.9605 -1.5617 1.3868 H 0 0 0 0 0 0 -1.0041 -0.1415 1.8794 H 0 0 0 0 0 0 -2.3082 2.7115 -1.0612 H 0 0 0 0 0 0 -6.5626 1.2304 -0.7041 H 0 0 0 0 0 0 -6.9837 3.4015 0.2653 H 0 0 0 0 0 0 -5.2909 2.9976 0.6091 H 0 0 0 0 0 0 -5.6920 4.0839 -0.7328 H 0 0 0 0 0 0 -2.5569 3.7918 1.2488 H 0 0 0 0 0 0 -2.5258 6.1629 1.9548 H 0 0 0 0 0 0 -0.3698 7.3330 2.3173 H 0 0 0 0 0 0 1.7677 6.1431 1.9829 H 0 0 0 0 0 0 3.1445 5.1013 1.3435 H 0 0 0 0 0 0 4.2616 1.7893 2.1830 H 0 0 0 0 0 0 6.6287 1.1098 1.9335 H 0 0 0 0 0 0 7.4951 4.8151 -0.0812 H 0 0 0 0 0 0 5.1319 5.5078 0.1536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01169816 > 24.6595 > 4.48291e-05 > 1 > 11_S_8_12_37 > 11_S_8_12_37 > ZINC01169816-1351 $$$$ ZINC01170879 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.4064 3.0258 -1.2369 C 0 0 0 0 0 0 -4.9122 2.2950 0.0357 C 0 0 0 0 0 0 -5.5012 0.8619 -0.0346 C 0 0 0 0 0 0 -5.5361 2.9539 1.2906 C 0 0 0 0 0 0 -3.4115 2.3463 0.1140 N 0 0 0 0 0 0 -2.5469 1.2815 0.1222 C 0 0 0 0 0 0 -2.7796 0.0737 0.0680 O 0 0 0 0 0 0 -1.1711 1.8260 0.2100 C 0 0 0 0 0 0 0.0659 1.1638 0.2605 C 0 0 0 0 0 0 1.2251 1.9726 0.3514 C 0 0 0 0 0 0 1.1305 3.3970 0.3798 C 0 0 0 0 0 0 -0.1448 4.0199 0.3403 C 0 0 0 0 0 0 -1.2715 3.1856 0.2496 C 0 0 0 0 0 0 -2.7126 3.5225 0.1871 C 0 0 0 0 0 0 -3.1401 4.6771 0.1977 O 0 0 0 0 0 0 2.3625 4.2500 0.4951 C 0 0 0 0 0 0 2.3190 5.3266 1.0860 O 0 0 0 0 0 0 3.4354 3.7707 -0.1501 N 0 0 0 0 0 0 4.7585 4.2722 -0.2435 C 0 0 0 0 0 0 5.2165 5.4765 0.3441 C 0 0 0 0 0 0 6.5580 5.8733 0.1809 C 0 0 0 0 0 0 7.4460 5.0756 -0.5652 C 0 0 0 0 0 0 6.9963 3.8770 -1.1508 C 0 0 0 0 0 0 5.6550 3.4779 -0.9886 C 0 0 0 0 0 0 5.2082 2.3140 -1.5506 O 0 0 0 0 0 0 7.1184 7.3393 0.8952 Cl 0 0 0 0 0 0 -4.9648 2.5997 -2.1387 H 0 0 0 0 0 0 -6.4896 2.9507 -1.3421 H 0 0 0 0 0 0 -5.1745 4.0910 -1.2288 H 0 0 0 0 0 0 -5.2454 0.2694 0.8451 H 0 0 0 0 0 0 -6.5907 0.8808 -0.0875 H 0 0 0 0 0 0 -5.1594 0.3203 -0.9179 H 0 0 0 0 0 0 -5.3091 4.0175 1.3665 H 0 0 0 0 0 0 -6.6241 2.8749 1.2810 H 0 0 0 0 0 0 -5.1868 2.4769 2.2072 H 0 0 0 0 0 0 0.1214 0.0840 0.2393 H 0 0 0 0 0 0 2.1891 1.4872 0.4129 H 0 0 0 0 0 0 -0.2509 5.0961 0.3796 H 0 0 0 0 0 0 3.3073 2.9020 -0.6483 H 0 0 0 0 0 0 4.5649 6.1135 0.9220 H 0 0 0 0 0 0 8.4734 5.3870 -0.6859 H 0 0 0 0 0 0 7.6895 3.2753 -1.7194 H 0 0 0 0 0 0 5.8725 1.8572 -2.0452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01170879 > 41.205 > 0.000110371 > 1 > ZINC01170879-1352 $$$$ ZINC01172818 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3425 5.5264 2.4937 C 0 0 0 0 0 0 -2.3375 4.5471 1.9235 C 0 0 0 0 0 0 -2.6185 3.8580 0.7267 C 0 0 0 0 0 0 -1.6828 2.9489 0.1961 C 0 0 0 0 0 0 -0.4555 2.7215 0.8540 C 0 0 0 0 0 0 -0.1817 3.4093 2.0577 C 0 0 0 0 0 0 -1.1166 4.3180 2.5886 C 0 0 0 0 0 0 0.4074 1.8234 0.3365 N 0 0 0 0 0 0 1.7882 1.7399 0.2664 C 0 0 0 0 0 0 2.5633 2.6675 0.7299 N 0 0 0 0 0 0 3.9486 2.5883 0.6247 C 0 0 0 0 0 0 4.7048 3.3674 1.1990 O 0 0 0 0 0 0 4.5807 1.5297 -0.2995 C 0 0 0 0 0 0 3.9888 0.1255 -0.1198 C 0 0 2 0 0 0 4.4466 -0.5329 -0.8582 H 0 0 0 0 0 0 2.2185 0.1549 -0.5022 S 0 0 0 0 0 0 4.3451 -0.4719 1.2538 C 0 0 0 0 0 0 5.4891 -0.8787 1.4426 O 0 0 0 0 0 0 3.3641 -0.5068 2.1699 N 0 0 0 0 0 0 3.3615 -0.9187 3.5249 C 0 0 0 0 0 0 4.4442 -1.5620 4.1694 C 0 0 0 0 0 0 4.3399 -1.9272 5.5242 C 0 0 0 0 0 0 3.1588 -1.6550 6.2381 C 0 0 0 0 0 0 2.0777 -1.0191 5.5985 C 0 0 0 0 0 0 2.1703 -0.6470 4.2345 C 0 0 0 0 0 0 1.1544 -0.0271 3.5321 O 0 0 0 0 0 0 -0.0017 0.3855 4.2456 C 0 0 0 0 0 0 -4.0218 5.0148 3.1758 H 0 0 0 0 0 0 -2.8401 6.3238 3.0422 H 0 0 0 0 0 0 -3.9325 5.9861 1.7003 H 0 0 0 0 0 0 -3.5517 4.0257 0.2088 H 0 0 0 0 0 0 -1.9190 2.4371 -0.7253 H 0 0 0 0 0 0 0.7478 3.2446 2.5843 H 0 0 0 0 0 0 -0.8874 4.8384 3.5072 H 0 0 0 0 0 0 -0.0906 1.1300 -0.1988 H 0 0 0 0 0 0 5.6563 1.5001 -0.1156 H 0 0 0 0 0 0 4.4616 1.8590 -1.3317 H 0 0 0 0 0 0 2.4844 -0.1025 1.8808 H 0 0 0 0 0 0 5.3626 -1.7854 3.6484 H 0 0 0 0 0 0 5.1697 -2.4159 6.0141 H 0 0 0 0 0 0 3.0815 -1.9357 7.2786 H 0 0 0 0 0 0 1.1868 -0.8297 6.1765 H 0 0 0 0 0 0 -0.6814 0.8968 3.5640 H 0 0 0 0 0 0 -0.5375 -0.4670 4.6645 H 0 0 0 0 0 0 0.2512 1.0839 5.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01172818 > 14_S_16_17_13_15 > -26.218 > 7.82373e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC01172818-1353 $$$$ ZINC01172819 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2138 0.1107 0.6157 C 0 0 0 0 0 0 -4.6993 0.0886 0.6151 C 0 0 0 0 0 0 -4.0068 -1.1168 0.3838 C 0 0 0 0 0 0 -2.5986 -1.1356 0.3825 C 0 0 0 0 0 0 -1.8678 0.0502 0.6092 C 0 0 0 0 0 0 -2.5665 1.2545 0.8486 C 0 0 0 0 0 0 -3.9743 1.2740 0.8496 C 0 0 0 0 0 0 -0.5203 -0.0052 0.6221 N 0 0 0 0 0 0 0.4849 0.8323 0.1653 C 0 0 0 0 0 0 0.2369 1.9812 -0.3792 N 0 0 0 0 0 0 1.2639 2.7636 -0.8943 C 0 0 0 0 0 0 1.1337 3.9563 -1.1597 O 0 0 0 0 0 0 2.5989 2.0882 -1.2392 C 0 0 0 0 0 0 3.1949 1.3646 -0.0231 C 0 0 1 0 0 0 3.2452 2.0757 0.8029 H 0 0 0 0 0 0 2.0819 0.0310 0.4898 S 0 0 0 0 0 0 4.6291 0.8729 -0.2624 C 0 0 0 0 0 0 5.2383 1.2133 -1.2749 O 0 0 0 0 0 0 5.1376 0.0820 0.6971 N 0 0 0 0 0 0 6.4041 -0.5495 0.8078 C 0 0 0 0 0 0 7.4885 -0.3285 -0.0753 C 0 0 0 0 0 0 8.7090 -0.9997 0.1217 C 0 0 0 0 0 0 8.8562 -1.8904 1.1994 C 0 0 0 0 0 0 7.7837 -2.1100 2.0839 C 0 0 0 0 0 0 6.5488 -1.4399 1.8963 C 0 0 0 0 0 0 5.4526 -1.6002 2.7223 O 0 0 0 0 0 0 5.5665 -2.4908 3.8230 C 0 0 0 0 0 0 -6.5923 -0.0606 1.6235 H 0 0 0 0 0 0 -6.5881 1.0736 0.2667 H 0 0 0 0 0 0 -6.6158 -0.6625 -0.0396 H 0 0 0 0 0 0 -4.5525 -2.0316 0.2035 H 0 0 0 0 0 0 -2.0906 -2.0703 0.1958 H 0 0 0 0 0 0 -2.0276 2.1733 1.0310 H 0 0 0 0 0 0 -4.4912 2.2053 1.0300 H 0 0 0 0 0 0 -0.2127 -0.9217 0.9040 H 0 0 0 0 0 0 3.2863 2.8560 -1.5988 H 0 0 0 0 0 0 2.4502 1.3971 -2.0699 H 0 0 0 0 0 0 4.5085 -0.1537 1.4510 H 0 0 0 0 0 0 7.4141 0.3515 -0.9098 H 0 0 0 0 0 0 9.5322 -0.8277 -0.5568 H 0 0 0 0 0 0 9.7946 -2.4049 1.3490 H 0 0 0 0 0 0 7.9365 -2.7989 2.8999 H 0 0 0 0 0 0 6.3456 -2.1707 4.5162 H 0 0 0 0 0 0 4.6249 -2.5071 4.3718 H 0 0 0 0 0 0 5.7720 -3.5097 3.4921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01172819 > 14_R_16_17_13_15 > -23.6954 > 0.000103152 > 1 > 14_R_16_17_13_15 > 14_R_16_17_13_15 > ZINC01172819-1354 $$$$ ZINC01174894 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 13.1181 5.7257 -0.2490 C 0 0 0 0 0 0 11.7568 5.1852 0.1503 C 0 0 0 0 0 0 11.4932 4.9055 1.5065 C 0 0 0 0 0 0 10.2399 4.4032 1.9037 C 0 0 0 0 0 0 9.2254 4.1722 0.9436 C 0 0 0 0 0 0 9.4956 4.4543 -0.4098 C 0 0 0 0 0 0 10.7495 4.9577 -0.8158 C 0 0 0 0 0 0 10.9966 5.2464 -2.2858 C 0 0 0 0 0 0 7.9721 3.6838 1.2405 O 0 0 0 0 0 0 7.6763 3.3747 2.6032 C 0 0 0 0 0 0 6.2459 2.8413 2.7131 C 0 0 0 0 0 0 5.7781 2.5933 3.8224 O 0 0 0 0 0 0 5.5862 2.6948 1.5516 N 0 0 0 0 0 0 4.2656 2.2340 1.3046 C 0 0 0 0 0 0 3.5248 1.4536 2.2235 C 0 0 0 0 0 0 2.2264 1.0149 1.8984 C 0 0 0 0 0 0 1.6420 1.3521 0.6593 C 0 0 0 0 0 0 2.3930 2.1095 -0.2691 C 0 0 0 0 0 0 3.6936 2.5448 0.0531 C 0 0 0 0 0 0 0.2586 0.8675 0.3298 C 0 0 0 0 0 0 -0.1277 -0.2264 0.7355 O 0 0 0 0 0 0 -0.4884 1.7626 -0.3346 N 0 0 0 0 0 0 -1.8010 1.6327 -0.8417 C 0 0 0 0 0 0 -2.4658 0.4785 -0.9444 N 0 0 0 0 0 0 -3.7369 0.6441 -1.4973 C 0 0 0 0 0 0 -4.0183 1.9451 -1.8326 C 0 0 0 0 0 0 -2.6934 3.0152 -1.4591 S 0 0 0 0 0 0 13.0173 6.7020 -0.7234 H 0 0 0 0 0 0 13.7711 5.8410 0.6164 H 0 0 0 0 0 0 13.6078 5.0479 -0.9485 H 0 0 0 0 0 0 12.2537 5.0745 2.2550 H 0 0 0 0 0 0 10.0859 4.2046 2.9531 H 0 0 0 0 0 0 8.7234 4.2785 -1.1439 H 0 0 0 0 0 0 11.2360 6.2997 -2.4330 H 0 0 0 0 0 0 11.8267 4.6459 -2.6584 H 0 0 0 0 0 0 10.1197 5.0155 -2.8911 H 0 0 0 0 0 0 7.7633 4.2648 3.2281 H 0 0 0 0 0 0 8.3591 2.6138 2.9840 H 0 0 0 0 0 0 6.1209 3.0109 0.7551 H 0 0 0 0 0 0 3.9358 1.1676 3.1804 H 0 0 0 0 0 0 1.6741 0.4130 2.6071 H 0 0 0 0 0 0 1.9877 2.3476 -1.2418 H 0 0 0 0 0 0 4.2496 3.1207 -0.6725 H 0 0 0 0 0 0 -0.0542 2.6584 -0.4720 H 0 0 0 0 0 0 -4.3728 -0.2216 -1.6180 H 0 0 0 0 0 0 -4.9229 2.3345 -2.2742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01174894 > -1.9439 > 7.28567e-05 > 1 > ZINC01174894-1355 $$$$ ZINC01175656 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.0351 -0.8419 -2.2840 C 0 0 0 0 0 0 8.9001 0.0599 -1.1957 O 0 0 0 0 0 0 7.6503 0.5747 -0.9297 C 0 0 0 0 0 0 7.5464 1.4717 0.1504 C 0 0 0 0 0 0 6.3082 2.0476 0.4951 C 0 0 0 0 0 0 5.1407 1.7358 -0.2364 C 0 0 0 0 0 0 5.2428 0.8351 -1.3235 C 0 0 0 0 0 0 6.4828 0.2603 -1.6674 C 0 0 0 0 0 0 3.8433 2.3633 0.1552 C 0 0 0 0 0 0 3.7380 3.1704 1.0823 O 0 0 0 0 0 0 2.8059 1.9352 -0.6022 O 0 0 0 0 0 0 1.5629 2.4860 -0.4204 C 0 0 0 0 0 0 0.5878 1.7695 0.3014 C 0 0 0 0 0 0 -0.7001 2.3067 0.4786 C 0 0 0 0 0 0 -1.0321 3.5592 -0.0743 C 0 0 0 0 0 0 -0.0631 4.2560 -0.8296 C 0 0 0 0 0 0 1.2425 3.7335 -1.0030 C 0 0 0 0 0 0 2.2269 4.3702 -1.7290 O 0 0 0 0 0 0 2.0681 5.7582 -1.9821 C 0 0 0 0 0 0 -2.3998 4.0739 0.1151 C 0 0 0 0 0 0 -2.8348 5.2957 0.5217 C 0 0 0 0 0 0 -1.9600 6.3885 0.9974 C 0 0 0 0 0 0 -0.7371 6.3353 1.0972 O 0 0 0 0 0 0 -2.5659 7.5339 1.3527 N 0 0 0 0 0 0 -3.8926 7.8004 1.3482 C 0 0 0 0 0 0 -4.5077 9.2647 1.8106 S 0 0 0 0 0 0 -4.6790 6.7780 0.9398 N 0 0 0 0 0 0 -4.2849 5.5587 0.5384 C 0 0 0 0 0 0 -5.1421 4.7423 0.2019 O 0 0 0 0 0 0 8.4322 -1.7388 -2.1354 H 0 0 0 0 0 0 8.7583 -0.3713 -3.2283 H 0 0 0 0 0 0 10.0761 -1.1547 -2.3647 H 0 0 0 0 0 0 8.4293 1.7210 0.7207 H 0 0 0 0 0 0 6.2593 2.7342 1.3289 H 0 0 0 0 0 0 4.3736 0.5753 -1.9102 H 0 0 0 0 0 0 6.5106 -0.4199 -2.5045 H 0 0 0 0 0 0 0.8335 0.8086 0.7287 H 0 0 0 0 0 0 -1.4333 1.7499 1.0444 H 0 0 0 0 0 0 -0.3393 5.1980 -1.2755 H 0 0 0 0 0 0 1.2805 5.9405 -2.7139 H 0 0 0 0 0 0 1.8468 6.3107 -1.0672 H 0 0 0 0 0 0 2.9961 6.1570 -2.3914 H 0 0 0 0 0 0 -3.1514 3.3585 -0.1911 H 0 0 0 0 0 0 -1.9569 8.2741 1.6692 H 0 0 0 0 0 0 -5.6743 6.9465 0.9361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 M END > ZINC01175656 > -14.116 > 0.000150267 > 1 > ZINC01175656-1356 $$$$ ZINC01176476 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.4934 -2.9640 -8.9220 C 0 0 0 0 0 0 4.3824 -1.9772 -7.7592 C 0 0 0 0 0 0 3.3095 -2.3917 -6.9256 O 0 0 0 0 0 0 3.0225 -1.6451 -5.8058 C 0 0 0 0 0 0 3.7269 -0.4784 -5.4182 C 0 0 0 0 0 0 3.3598 0.2220 -4.2521 C 0 0 0 0 0 0 2.2904 -0.2121 -3.4428 C 0 0 0 0 0 0 1.5927 -1.3857 -3.8455 C 0 0 0 0 0 0 1.9524 -2.0913 -5.0081 C 0 0 0 0 0 0 0.3096 -1.7310 -2.6908 S 0 0 0 0 0 0 0.8038 -0.2998 -1.7792 C 0 0 0 0 0 0 1.8367 0.3912 -2.2757 N 0 0 0 0 0 0 -0.0579 0.1341 -0.3067 S 0 0 0 0 0 0 0.8547 1.6543 0.1386 C 0 0 0 0 0 0 0.3693 2.3475 1.4123 C 0 0 0 0 0 0 0.8478 3.4384 1.7136 O 0 0 0 0 0 0 -0.5734 1.7049 2.1239 N 0 0 0 0 0 0 -1.2220 2.0810 3.3306 C 0 0 0 0 0 0 -0.7222 3.0633 4.2187 C 0 0 0 0 0 0 -1.4166 3.3703 5.4054 C 0 0 0 0 0 0 -2.6222 2.7049 5.7236 C 0 0 0 0 0 0 -3.1034 1.7064 4.8515 C 0 0 0 0 0 0 -2.4103 1.3981 3.6648 C 0 0 0 0 0 0 -3.3685 3.0130 6.9883 C 0 0 0 0 0 0 -4.0288 2.1673 7.5794 O 0 0 0 0 0 0 -3.3357 4.2760 7.3925 N 0 0 0 0 0 0 4.6857 -3.9737 -8.5587 H 0 0 0 0 0 0 3.5710 -2.9870 -9.5026 H 0 0 0 0 0 0 5.3064 -2.6878 -9.5934 H 0 0 0 0 0 0 4.1992 -0.9736 -8.1463 H 0 0 0 0 0 0 5.3185 -1.9643 -7.1987 H 0 0 0 0 0 0 4.5540 -0.1000 -5.9997 H 0 0 0 0 0 0 3.9008 1.1096 -3.9633 H 0 0 0 0 0 0 1.4078 -2.9789 -5.2928 H 0 0 0 0 0 0 1.9110 1.4153 0.2653 H 0 0 0 0 0 0 0.7845 2.3670 -0.6838 H 0 0 0 0 0 0 -0.8902 0.8489 1.6908 H 0 0 0 0 0 0 0.2008 3.5861 4.0178 H 0 0 0 0 0 0 -1.0029 4.1105 6.0739 H 0 0 0 0 0 0 -4.0125 1.1748 5.0965 H 0 0 0 0 0 0 -2.8051 0.6322 3.0132 H 0 0 0 0 0 0 -2.8407 4.9605 6.8468 H 0 0 0 0 0 0 -3.8536 4.5195 8.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01176476 > -47.0723 > 0.000158342 > 1 > ZINC01176476-1357 $$$$ ZINC01177713 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.3933 3.1384 -0.2336 C 0 0 0 0 0 0 -2.5868 3.8870 -0.0873 C 0 0 0 0 0 0 -3.7944 3.1728 -0.1291 C 0 0 0 0 0 0 -3.8361 1.8145 -0.3069 C 0 0 0 0 0 0 -2.6719 1.0431 -0.4572 C 0 0 0 0 0 0 -1.4254 1.7212 -0.4066 C 0 0 0 0 0 0 -0.1550 0.9374 -0.5788 C 0 0 0 0 0 0 -0.1361 -0.0677 -1.2858 O 0 0 0 0 0 0 0.8796 1.3868 0.1456 N 0 0 0 0 0 0 2.2208 0.9330 0.2228 C 0 0 0 0 0 0 2.7465 -0.1778 -0.4807 C 0 0 0 0 0 0 4.0996 -0.5351 -0.3220 C 0 0 0 0 0 0 4.9322 0.2096 0.5347 C 0 0 0 0 0 0 4.4151 1.3155 1.2358 C 0 0 0 0 0 0 3.0621 1.6750 1.0782 C 0 0 0 0 0 0 2.5503 2.7492 1.7520 O 0 0 0 0 0 0 4.7425 -1.8873 -1.1774 Cl 0 0 0 0 0 0 -5.2647 1.4107 -0.3098 C 0 0 0 0 0 0 -5.6775 0.2610 -0.4607 O 0 0 0 0 0 0 -5.9803 2.5497 -0.1407 N 0 0 0 0 0 0 -5.1958 3.6460 -0.0174 C 0 0 0 0 0 0 -5.5413 4.8157 0.1507 O 0 0 0 0 0 0 -7.4381 2.5828 -0.0190 C 0 0 0 0 0 0 -7.8527 2.7454 1.4516 C 0 0 1 0 0 0 -7.5137 3.7067 1.8416 H 0 0 0 0 0 0 -9.3565 2.6168 1.6930 C 0 0 0 0 0 0 -9.3998 2.0471 3.0936 C 0 0 0 0 0 0 -8.2135 1.0912 3.0676 C 0 0 0 0 0 0 -7.2436 1.7275 2.2423 O 0 0 0 0 0 0 -0.4498 3.6659 -0.2250 H 0 0 0 0 0 0 -2.5777 4.9603 0.0435 H 0 0 0 0 0 0 -2.7293 -0.0273 -0.6054 H 0 0 0 0 0 0 0.6997 2.1880 0.7331 H 0 0 0 0 0 0 2.1386 -0.7722 -1.1451 H 0 0 0 0 0 0 5.9688 -0.0708 0.6511 H 0 0 0 0 0 0 5.0663 1.8777 1.8884 H 0 0 0 0 0 0 3.1791 3.1717 2.3181 H 0 0 0 0 0 0 -7.8379 3.4049 -0.6145 H 0 0 0 0 0 0 -7.8690 1.6684 -0.4307 H 0 0 0 0 0 0 -9.8839 3.5664 1.5982 H 0 0 0 0 0 0 -9.8025 1.9077 0.9941 H 0 0 0 0 0 0 -10.3416 1.5511 3.3298 H 0 0 0 0 0 0 -9.2310 2.8355 3.8284 H 0 0 0 0 0 0 -8.4963 0.1437 2.6066 H 0 0 0 0 0 0 -7.8189 0.8808 4.0621 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01177713 > 24_R_29_23_26_25 > 11.9731 > 5.45653e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC01177713-1358 $$$$ ZINC01177714 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.5837 -0.1514 0.9265 C 0 0 0 0 0 0 -3.7713 -0.9199 1.0002 C 0 0 0 0 0 0 -4.9853 -0.2305 0.8560 C 0 0 0 0 0 0 -5.0377 1.1247 0.6586 C 0 0 0 0 0 0 -3.8801 1.9164 0.5818 C 0 0 0 0 0 0 -2.6277 1.2589 0.7065 C 0 0 0 0 0 0 -1.3634 2.0691 0.6466 C 0 0 0 0 0 0 -1.3511 3.2313 1.0462 O 0 0 0 0 0 0 -0.3277 1.4444 0.0688 N 0 0 0 0 0 0 1.0092 1.8689 -0.1392 C 0 0 0 0 0 0 1.5274 3.1356 0.2247 C 0 0 0 0 0 0 2.8768 3.4447 -0.0348 C 0 0 0 0 0 0 3.7130 2.4974 -0.6553 C 0 0 0 0 0 0 3.2033 1.2363 -1.0182 C 0 0 0 0 0 0 1.8541 0.9247 -0.7592 C 0 0 0 0 0 0 1.3494 -0.2983 -1.1048 O 0 0 0 0 0 0 3.5105 4.9864 0.4071 Cl 0 0 0 0 0 0 -6.4695 1.5019 0.5633 C 0 0 0 0 0 0 -6.8983 2.6410 0.3799 O 0 0 0 0 0 0 -7.1764 0.3573 0.7173 N 0 0 0 0 0 0 -6.3832 -0.7278 0.8917 C 0 0 0 0 0 0 -6.7125 -1.9005 1.0715 O 0 0 0 0 0 0 -8.6348 0.2913 0.6207 C 0 0 0 0 0 0 -9.0818 0.3878 -0.8459 C 0 0 2 0 0 0 -8.8017 1.3537 -1.2702 H 0 0 0 0 0 0 -10.5791 0.1722 -1.0572 C 0 0 0 0 0 0 -10.6131 -0.3951 -2.4588 C 0 0 0 0 0 0 -9.3753 -1.2848 -2.4574 C 0 0 0 0 0 0 -8.4356 -0.6215 -1.6175 O 0 0 0 0 0 0 -1.6357 -0.6551 1.0537 H 0 0 0 0 0 0 -3.7536 -1.9882 1.1667 H 0 0 0 0 0 0 -3.9460 2.9862 0.4330 H 0 0 0 0 0 0 -0.5023 0.5100 -0.2717 H 0 0 0 0 0 0 0.9165 3.8866 0.7011 H 0 0 0 0 0 0 4.7468 2.7422 -0.8510 H 0 0 0 0 0 0 3.8573 0.5197 -1.4924 H 0 0 0 0 0 0 1.9803 -0.8578 -1.5331 H 0 0 0 0 0 0 -8.9986 -0.6378 1.0631 H 0 0 0 0 0 0 -9.0781 1.1016 1.2016 H 0 0 0 0 0 0 -10.9685 -0.5634 -0.3518 H 0 0 0 0 0 0 -11.1591 1.0893 -0.9497 H 0 0 0 0 0 0 -10.5000 0.4043 -3.1925 H 0 0 0 0 0 0 -11.5300 -0.9410 -2.6826 H 0 0 0 0 0 0 -8.9738 -1.4484 -3.4578 H 0 0 0 0 0 0 -9.6052 -2.2577 -2.0207 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01177714 > 24_S_29_23_26_25 > 11.8591 > 6.08996e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC01177714-1359 $$$$ ZINC01177738 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.0231 1.7102 -0.2096 C 0 0 0 0 0 0 -2.5230 1.5172 -0.1253 C 0 0 0 0 0 0 -1.9810 0.2127 -0.1080 C 0 0 0 0 0 0 -0.5857 0.0168 -0.0271 C 0 0 0 0 0 0 0.2872 1.1214 0.0391 C 0 0 0 0 0 0 -0.2797 2.4288 0.0227 C 0 0 0 0 0 0 -1.6680 2.6371 -0.0577 C 0 0 0 0 0 0 0.8199 3.2641 0.1001 N 0 0 0 0 0 0 1.9077 2.4830 0.1548 C 0 0 0 0 0 0 1.6680 1.1747 0.1224 N 0 0 0 0 0 0 0.8484 4.2687 0.1150 H 0 0 0 0 0 0 3.5018 3.2113 0.2597 S 0 0 0 0 0 0 4.5062 1.6841 0.3037 C 0 0 0 0 0 0 6.0156 1.9080 0.3903 C 0 0 0 0 0 0 6.7518 0.9411 0.5683 O 0 0 0 0 0 0 6.4428 3.1777 0.2750 N 0 0 0 0 0 0 7.7656 3.6984 0.3092 C 0 0 0 0 0 0 8.9163 2.9205 0.0415 C 0 0 0 0 0 0 10.1926 3.5115 0.0756 C 0 0 0 0 0 0 10.3353 4.8808 0.3658 C 0 0 0 0 0 0 9.1934 5.6779 0.6153 C 0 0 0 0 0 0 7.9169 5.0742 0.5893 C 0 0 0 0 0 0 9.2593 7.0627 0.9366 N 0 0 0 0 0 0 10.2394 7.9457 0.6782 C 0 0 0 0 0 0 11.2724 7.6900 0.0665 O 0 0 0 0 0 0 10.0020 9.3647 1.1764 C 0 0 0 0 0 0 -4.4586 1.7195 0.7900 H 0 0 0 0 0 0 -4.2714 2.6509 -0.7019 H 0 0 0 0 0 0 -4.4878 0.9036 -0.7777 H 0 0 0 0 0 0 -2.6353 -0.6471 -0.1562 H 0 0 0 0 0 0 -0.1713 -0.9792 -0.0143 H 0 0 0 0 0 0 -2.0732 3.6374 -0.0668 H 0 0 0 0 0 0 4.2006 1.0804 1.1591 H 0 0 0 0 0 0 4.3019 1.0940 -0.5903 H 0 0 0 0 0 0 5.6915 3.8480 0.2028 H 0 0 0 0 0 0 8.8447 1.8696 -0.1973 H 0 0 0 0 0 0 11.0681 2.9105 -0.1220 H 0 0 0 0 0 0 11.3317 5.2967 0.3963 H 0 0 0 0 0 0 7.0407 5.6736 0.7864 H 0 0 0 0 0 0 8.4430 7.4467 1.3830 H 0 0 0 0 0 0 9.8495 9.3729 2.2555 H 0 0 0 0 0 0 10.8643 9.9934 0.9517 H 0 0 0 0 0 0 9.1294 9.8007 0.6905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01177738 > -36.97 > 0.000109739 > 1 > ZINC01177738-1360 $$$$ ZINC01177738 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4354 -0.9951 -1.1171 C 0 0 0 0 0 0 -1.2992 -0.0870 -0.6871 C 0 0 0 0 0 0 -0.0306 -0.6479 -0.4185 C 0 0 0 0 0 0 1.0611 0.1498 -0.0136 C 0 0 0 0 0 0 0.8216 1.5141 0.1095 C 0 0 0 0 0 0 -0.4429 2.0796 -0.1567 C 0 0 0 0 0 0 -1.5264 1.3023 -0.5568 C 0 0 0 0 0 0 0.9549 3.7311 0.4496 C 0 0 0 0 0 0 1.6510 2.5679 0.4764 N 0 0 0 0 0 0 2.6516 2.5393 0.7072 H 0 0 0 0 0 0 1.5599 5.3469 0.8213 S 0 0 0 0 0 0 2.9647 5.1845 1.9715 C 0 0 0 0 0 0 4.1839 4.5061 1.3469 C 0 0 0 0 0 0 4.1135 3.3009 1.0975 O 0 0 0 0 0 0 5.2531 5.2805 1.0959 N 0 0 0 0 0 0 6.5049 4.9064 0.5319 C 0 0 0 0 0 0 6.6612 3.8075 -0.3459 C 0 0 0 0 0 0 7.9251 3.5070 -0.8849 C 0 0 0 0 0 0 9.0422 4.2963 -0.5581 C 0 0 0 0 0 0 8.9049 5.3994 0.3165 C 0 0 0 0 0 0 7.6287 5.7061 0.8387 C 0 0 0 0 0 0 9.9909 6.2496 0.6674 N 0 0 0 0 0 0 11.3032 5.9584 0.6977 C 0 0 0 0 0 0 11.7777 4.8556 0.4430 O 0 0 0 0 0 0 12.2304 7.0945 1.1066 C 0 0 0 0 0 0 -2.9215 -1.4341 -0.2449 H 0 0 0 0 0 0 -3.1878 -0.4501 -1.6882 H 0 0 0 0 0 0 -2.0691 -1.8077 -1.7461 H 0 0 0 0 0 0 0.1108 -1.7171 -0.5253 H 0 0 0 0 0 0 2.0267 -0.2959 0.1862 H 0 0 0 0 0 0 -2.5014 1.7229 -0.7629 H 0 0 0 0 0 0 3.2312 6.1771 2.3365 H 0 0 0 0 0 0 2.6474 4.6095 2.8423 H 0 0 0 0 0 0 5.1909 6.2380 1.4069 H 0 0 0 0 0 0 5.8272 3.1851 -0.6313 H 0 0 0 0 0 0 8.0430 2.6685 -1.5560 H 0 0 0 0 0 0 9.9970 4.0431 -0.9971 H 0 0 0 0 0 0 7.5199 6.5531 1.5000 H 0 0 0 0 0 0 9.7507 7.1742 0.9852 H 0 0 0 0 0 0 12.0221 7.4124 2.1281 H 0 0 0 0 0 0 13.2703 6.7689 1.0597 H 0 0 0 0 0 0 12.1138 7.9473 0.4380 H 0 0 0 0 0 0 -0.3165 3.4514 0.0612 N 0 3 0 0 0 0 -1.0327 4.1579 -0.0461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 43 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01177738 > -10.8756 > 7.75028e-05 > 1 > ZINC01177738-1361 $$$$ ZINC01177863 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.5859 -1.6477 -2.4424 C 0 0 0 0 0 0 -1.6331 -1.1846 -1.4152 C 0 0 0 0 0 0 -2.8498 -2.1202 -1.4270 C 0 0 0 0 0 0 -1.0568 -1.0674 0.0141 C 0 0 0 0 0 0 0.0787 -0.1427 0.1034 N 0 0 0 0 0 0 1.3736 -0.5376 0.1928 C 0 0 0 0 0 0 1.8262 -1.6819 0.2091 O 0 0 0 0 0 0 2.1856 0.7018 0.2660 C 0 0 0 0 0 0 3.5745 0.8737 0.3729 C 0 0 0 0 0 0 4.0541 2.2053 0.4296 C 0 0 0 0 0 0 3.1596 3.3169 0.3701 C 0 0 0 0 0 0 1.7604 3.0939 0.2761 C 0 0 0 0 0 0 1.3185 1.7618 0.2212 C 0 0 0 0 0 0 -0.0540 1.2071 0.1190 C 0 0 0 0 0 0 -1.0877 1.8716 0.0595 O 0 0 0 0 0 0 3.6752 4.7264 0.4495 C 0 0 0 0 0 0 2.9968 5.6068 0.9738 O 0 0 0 0 0 0 4.8570 4.9231 -0.1519 N 0 0 0 0 0 0 5.6575 6.0887 -0.2584 C 0 0 0 0 0 0 5.3171 7.3610 0.2619 C 0 0 0 0 0 0 6.1957 8.4487 0.0921 C 0 0 0 0 0 0 7.4127 8.2748 -0.5937 C 0 0 0 0 0 0 7.7565 7.0119 -1.1122 C 0 0 0 0 0 0 6.8795 5.9225 -0.9433 C 0 0 0 0 0 0 7.2048 4.6908 -1.4403 O 0 0 0 0 0 0 5.7837 9.9991 0.7246 Cl 0 0 0 0 0 0 -0.1449 -2.6035 -2.1561 H 0 0 0 0 0 0 -1.0323 -1.7718 -3.4296 H 0 0 0 0 0 0 0.2238 -0.9262 -2.5496 H 0 0 0 0 0 0 -1.9864 -0.1989 -1.7242 H 0 0 0 0 0 0 -3.6209 -1.7727 -0.7383 H 0 0 0 0 0 0 -3.2998 -2.1706 -2.4191 H 0 0 0 0 0 0 -2.5758 -3.1346 -1.1349 H 0 0 0 0 0 0 -0.7633 -2.0547 0.3767 H 0 0 0 0 0 0 -1.8363 -0.7249 0.6976 H 0 0 0 0 0 0 4.2402 0.0226 0.4181 H 0 0 0 0 0 0 5.1182 2.3654 0.5331 H 0 0 0 0 0 0 1.0565 3.9155 0.2485 H 0 0 0 0 0 0 5.2718 4.1184 -0.5987 H 0 0 0 0 0 0 4.3932 7.5322 0.7924 H 0 0 0 0 0 0 8.0811 9.1140 -0.7198 H 0 0 0 0 0 0 8.6939 6.8940 -1.6350 H 0 0 0 0 0 0 8.0321 4.6778 -1.8985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01177863 > 14.0621 > 8.20613e-05 > 1 > ZINC01177863-1362 $$$$ ZINC01178296 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.4386 -6.1076 2.6783 C 0 0 0 0 0 0 4.6174 -5.2193 1.5862 O 0 0 0 0 0 0 3.5788 -4.3779 1.2441 C 0 0 0 0 0 0 2.3378 -4.3473 1.9268 C 0 0 0 0 0 0 1.3204 -3.4638 1.5226 C 0 0 0 0 0 0 1.5177 -2.5971 0.4292 C 0 0 0 0 0 0 2.7559 -2.6232 -0.2466 C 0 0 0 0 0 0 3.7905 -3.5062 0.1512 C 0 0 0 0 0 0 5.0179 -3.5739 -0.4757 O 0 0 0 0 0 0 5.2861 -2.6691 -1.5360 C 0 0 0 0 0 0 0.4557 -1.6817 -0.0092 C 0 0 0 0 0 0 -0.9592 -1.8933 -0.0625 C 0 0 0 0 0 0 -1.4341 -0.6997 -0.5375 C 0 0 0 0 0 0 -0.3656 0.1476 -0.7417 N 0 0 0 0 0 0 0.7922 -0.4724 -0.4323 N 0 0 0 0 0 0 -0.3750 1.4838 -1.2201 C 0 0 0 0 0 0 -1.5536 2.2619 -1.1474 C 0 0 0 0 0 0 -1.5641 3.5870 -1.6263 C 0 0 0 0 0 0 -0.3973 4.1467 -2.1808 C 0 0 0 0 0 0 0.7821 3.3815 -2.2526 C 0 0 0 0 0 0 0.7936 2.0569 -1.7732 C 0 0 0 0 0 0 -1.6732 -3.0984 0.2968 C 0 0 0 0 0 0 -2.9078 -3.3183 0.8295 C 0 0 0 0 0 0 -3.8355 -2.2658 1.2994 C 0 0 0 0 0 0 -3.6104 -1.0581 1.2962 O 0 0 0 0 0 0 -5.0235 -2.6740 1.7758 N 0 0 0 0 0 0 -5.4670 -3.9453 1.9054 C 0 0 0 0 0 0 -6.9637 -4.3073 2.5093 S 0 0 0 0 0 0 -4.5923 -4.8976 1.5091 N 0 0 0 0 0 0 -3.3632 -4.7129 1.0012 C 0 0 0 0 0 0 -2.6972 -5.7038 0.7039 O 0 0 0 0 0 0 5.3451 -6.6978 2.8121 H 0 0 0 0 0 0 4.2585 -5.5657 3.6076 H 0 0 0 0 0 0 3.6173 -6.8022 2.4971 H 0 0 0 0 0 0 2.1415 -4.9919 2.7689 H 0 0 0 0 0 0 0.3877 -3.4481 2.0659 H 0 0 0 0 0 0 2.8862 -1.9485 -1.0784 H 0 0 0 0 0 0 4.6085 -2.8275 -2.3759 H 0 0 0 0 0 0 5.2163 -1.6324 -1.2036 H 0 0 0 0 0 0 6.3014 -2.8311 -1.8974 H 0 0 0 0 0 0 -2.4412 -0.3863 -0.7634 H 0 0 0 0 0 0 -2.4554 1.8590 -0.7121 H 0 0 0 0 0 0 -2.4673 4.1766 -1.5637 H 0 0 0 0 0 0 -0.4050 5.1636 -2.5463 H 0 0 0 0 0 0 1.6805 3.8092 -2.6734 H 0 0 0 0 0 0 1.7049 1.4795 -1.8329 H 0 0 0 0 0 0 -1.1269 -3.9934 0.0286 H 0 0 0 0 0 0 -5.6502 -1.9450 2.0833 H 0 0 0 0 0 0 -4.8923 -5.8565 1.6062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 M END > ZINC01178296 > -6.25352 > 8.34161e-05 > 1 > ZINC01178296-1363 $$$$ ZINC01178701 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.8782 9.2816 2.2414 C 0 0 0 0 0 0 8.3297 7.9830 1.6662 C 0 0 0 0 0 0 7.1430 7.9189 1.3570 O 0 0 0 0 0 0 9.2187 6.9843 1.5262 N 0 0 0 0 0 0 9.0252 5.6652 1.0274 C 0 0 0 0 0 0 10.1777 4.9400 0.6600 C 0 0 0 0 0 0 10.0660 3.6265 0.1681 C 0 0 0 0 0 0 8.8028 3.0189 0.0472 C 0 0 0 0 0 0 7.6365 3.7222 0.4304 C 0 0 0 0 0 0 7.7578 5.0423 0.9150 C 0 0 0 0 0 0 6.3221 3.1897 0.3317 N 0 0 0 0 0 0 5.9083 1.9206 0.1705 C 0 0 0 0 0 0 6.6561 0.9498 0.0820 O 0 0 0 0 0 0 4.3973 1.6984 0.1058 C 0 0 0 0 0 0 3.3865 3.1846 0.4372 S 0 0 0 0 0 0 1.7912 2.4768 0.2589 C 0 0 0 0 0 0 1.5491 1.2050 -0.0506 N 0 0 0 0 0 0 0.7340 4.2140 0.6741 H 0 0 0 0 0 0 0.1665 1.1552 -0.0689 C 0 0 0 0 0 0 -0.7081 0.0829 -0.3325 C 0 0 0 0 0 0 -2.1064 0.2735 -0.2928 C 0 0 0 0 0 0 -2.6577 1.5459 0.0126 C 0 0 0 0 0 0 -1.7915 2.6249 0.2778 C 0 0 0 0 0 0 -0.4010 2.4250 0.2359 C 0 0 0 0 0 0 0.7018 3.2366 0.4375 N 0 0 0 0 0 0 -4.0060 1.8129 0.0710 O 0 0 0 0 0 0 -4.9126 0.7514 -0.1903 C 0 0 0 0 0 0 9.6442 9.6975 1.5871 H 0 0 0 0 0 0 8.0806 10.0187 2.3405 H 0 0 0 0 0 0 9.3080 9.1133 3.2288 H 0 0 0 0 0 0 10.1671 7.2184 1.7707 H 0 0 0 0 0 0 11.1586 5.3850 0.7419 H 0 0 0 0 0 0 10.9515 3.0800 -0.1218 H 0 0 0 0 0 0 8.7546 2.0144 -0.3459 H 0 0 0 0 0 0 6.8609 5.5644 1.2107 H 0 0 0 0 0 0 5.5646 3.8494 0.4412 H 0 0 0 0 0 0 4.1349 0.9213 0.8246 H 0 0 0 0 0 0 4.1528 1.3119 -0.8840 H 0 0 0 0 0 0 -0.2925 -0.8850 -0.5649 H 0 0 0 0 0 0 -2.7378 -0.5771 -0.5016 H 0 0 0 0 0 0 -2.2068 3.5930 0.5102 H 0 0 0 0 0 0 -5.9341 1.1218 -0.1054 H 0 0 0 0 0 0 -4.7870 0.3598 -1.2007 H 0 0 0 0 0 0 -4.7952 -0.0593 0.5300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 19 1 0 0 0 18 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01178701 > -40.525 > 8.92018e-05 > 1 > ZINC01178701-1364 $$$$ ZINC01178701 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.8871 5.4028 4.3348 C 0 0 0 0 0 0 8.7651 5.2762 3.3138 C 0 0 0 0 0 0 7.6165 5.5692 3.6386 O 0 0 0 0 0 0 9.1208 4.8244 2.0985 N 0 0 0 0 0 0 8.2959 4.6029 0.9611 C 0 0 0 0 0 0 8.7446 3.6800 -0.0064 C 0 0 0 0 0 0 7.9757 3.4257 -1.1579 C 0 0 0 0 0 0 6.7513 4.0915 -1.3553 C 0 0 0 0 0 0 6.2905 5.0235 -0.3968 C 0 0 0 0 0 0 7.0767 5.2894 0.7431 C 0 0 0 0 0 0 5.0793 5.7496 -0.5414 N 0 0 0 0 0 0 3.9494 5.3531 -1.1453 C 0 0 0 0 0 0 3.7747 4.2397 -1.6465 O 0 0 0 0 0 0 2.7659 6.3146 -1.0964 C 0 0 0 0 0 0 1.6789 6.0124 0.3337 S 0 0 0 0 0 0 1.0475 4.3669 0.2234 C 0 0 0 0 0 0 1.5435 3.3364 -0.5084 N 0 0 0 0 0 0 2.3955 3.4258 -1.0754 H 0 0 0 0 0 0 0.7631 2.2022 -0.3131 C 0 0 0 0 0 0 0.8590 0.9146 -0.8281 C 0 0 0 0 0 0 -0.1221 -0.0105 -0.4078 C 0 0 0 0 0 0 -1.1549 0.3532 0.4960 C 0 0 0 0 0 0 -1.2267 1.6677 1.0046 C 0 0 0 0 0 0 -0.2568 2.5724 0.5858 C 0 0 0 0 0 0 -2.1328 -0.5080 0.9359 O 0 0 0 0 0 0 -2.1216 -1.8515 0.4709 C 0 0 0 0 0 0 10.6656 6.0732 3.9708 H 0 0 0 0 0 0 9.5036 5.8079 5.2720 H 0 0 0 0 0 0 10.3285 4.4283 4.5435 H 0 0 0 0 0 0 10.0857 4.5483 2.0045 H 0 0 0 0 0 0 9.6791 3.1536 0.1271 H 0 0 0 0 0 0 8.3283 2.7180 -1.8945 H 0 0 0 0 0 0 6.1877 3.8855 -2.2538 H 0 0 0 0 0 0 6.7313 6.0229 1.4562 H 0 0 0 0 0 0 5.0444 6.6327 -0.0525 H 0 0 0 0 0 0 2.1852 6.2139 -2.0142 H 0 0 0 0 0 0 3.1209 7.3454 -1.0650 H 0 0 0 0 0 0 1.6392 0.6172 -1.5163 H 0 0 0 0 0 0 -0.0616 -1.0168 -0.7994 H 0 0 0 0 0 0 -2.0184 1.9268 1.6935 H 0 0 0 0 0 0 -2.9570 -2.3924 0.9159 H 0 0 0 0 0 0 -2.2393 -1.9012 -0.6125 H 0 0 0 0 0 0 -1.2055 -2.3679 0.7609 H 0 0 0 0 0 0 -0.0435 3.9160 0.8957 N 0 3 0 0 0 0 -0.5886 4.4960 1.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01178701 > -16.4505 > 0.000113735 > 1 > ZINC01178701-1365 $$$$ ZINC01179795 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.8841 2.2111 1.0034 C 0 0 0 0 0 0 -7.8502 0.8682 0.5397 O 0 0 0 0 0 0 -6.6467 0.1926 0.5970 C 0 0 0 0 0 0 -5.4090 0.8144 0.8943 C 0 0 0 0 0 0 -4.2180 0.0569 0.9692 C 0 0 0 0 0 0 -4.2589 -1.3232 0.6938 C 0 0 0 0 0 0 -5.4793 -1.9486 0.3823 C 0 0 0 0 0 0 -6.6751 -1.1939 0.3293 C 0 0 0 0 0 0 -7.9498 -1.7436 0.0359 N 0 0 0 0 0 0 -8.2972 -2.9552 -0.4208 C 0 0 0 0 0 0 -7.5128 -3.8666 -0.6817 O 0 0 0 0 0 0 -9.7493 -3.1401 -0.6134 C 0 0 0 0 0 0 -10.4564 -4.2247 -1.0560 C 0 0 0 0 0 0 -11.8296 -3.8506 -1.0455 C 0 0 0 0 0 0 -11.8637 -2.5610 -0.5966 C 0 0 0 0 0 0 -10.6061 -2.1121 -0.3292 O 0 0 0 0 0 0 -2.9497 0.6525 1.2195 N 0 0 0 0 0 0 -2.5832 1.5186 2.2076 C 0 0 0 0 0 0 -3.5695 1.9681 3.4894 S 0 0 0 0 0 0 -1.2968 1.8991 1.9557 N 0 0 0 0 0 0 -0.4494 2.7208 2.6150 C 0 0 0 0 0 0 -0.6831 3.3283 3.6581 O 0 0 0 0 0 0 0.8167 2.7950 1.9058 C 0 0 0 0 0 0 1.8277 3.5512 2.3725 C 0 0 0 0 0 0 3.1177 3.7216 1.7902 C 0 0 0 0 0 0 4.2132 4.4503 2.1621 C 0 0 0 0 0 0 5.2086 4.2175 1.1726 C 0 0 0 0 0 0 4.6471 3.3625 0.2678 C 0 0 0 0 0 0 3.3726 3.0506 0.6299 O 0 0 0 0 0 0 -7.5133 2.2921 2.0266 H 0 0 0 0 0 0 -7.3043 2.8701 0.3560 H 0 0 0 0 0 0 -8.9138 2.5683 0.9976 H 0 0 0 0 0 0 -5.3555 1.8767 1.0747 H 0 0 0 0 0 0 -3.3594 -1.9201 0.7304 H 0 0 0 0 0 0 -5.4715 -3.0114 0.1958 H 0 0 0 0 0 0 -8.7215 -1.1019 0.1529 H 0 0 0 0 0 0 -10.0230 -5.1704 -1.3489 H 0 0 0 0 0 0 -12.6830 -4.4492 -1.3299 H 0 0 0 0 0 0 -12.6576 -1.8498 -0.4166 H 0 0 0 0 0 0 -2.2177 0.2966 0.6282 H 0 0 0 0 0 0 -0.8861 1.5240 1.1220 H 0 0 0 0 0 0 0.9692 2.2439 0.9898 H 0 0 0 0 0 0 1.6764 4.1044 3.2906 H 0 0 0 0 0 0 4.2884 5.0751 3.0403 H 0 0 0 0 0 0 6.2086 4.6241 1.1285 H 0 0 0 0 0 0 4.9956 2.8996 -0.6444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC01179795 > 2.30675 > 0.000116126 > 1 > ZINC01179795-1366 $$$$ ZINC01180004 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4670 4.8658 -1.6193 C 0 0 0 0 0 0 -2.5657 3.9239 -1.1466 C 0 0 0 0 0 0 -3.7088 4.0677 -1.5744 O 0 0 0 0 0 0 -2.1885 2.9647 -0.2836 N 0 0 0 0 0 0 -2.9900 1.9565 0.3170 C 0 0 0 0 0 0 -2.3528 0.7709 0.7406 C 0 0 0 0 0 0 -3.0964 -0.2583 1.3495 C 0 0 0 0 0 0 -4.4834 -0.1091 1.5403 C 0 0 0 0 0 0 -5.1327 1.0746 1.1314 C 0 0 0 0 0 0 -4.3784 2.1095 0.5398 C 0 0 0 0 0 0 -6.5735 1.2230 1.3258 C 0 0 0 0 0 0 -7.1699 0.8713 2.4701 N 0 0 0 0 0 0 -8.5039 1.1599 2.3105 N 0 0 0 0 0 0 -8.6156 1.6537 1.0779 C 0 0 0 0 0 0 -7.4468 1.7035 0.4100 N 0 0 0 0 0 0 -7.2040 2.1552 -0.9527 C 0 0 0 0 0 0 -10.1305 2.2019 0.3563 S 0 0 0 0 0 0 -11.2777 1.7516 1.7066 C 0 0 0 0 0 0 -12.7470 2.0731 1.4322 C 0 0 0 0 0 0 -13.6052 1.6219 2.1858 O 0 0 0 0 0 0 -13.0029 2.8404 0.3577 N 0 0 0 0 0 0 -14.2411 3.3082 -0.1596 C 0 0 0 0 0 0 -14.2354 3.8226 -1.4745 C 0 0 0 0 0 0 -15.4199 4.3181 -2.0537 C 0 0 0 0 0 0 -16.6200 4.3102 -1.3206 C 0 0 0 0 0 0 -16.6349 3.8095 -0.0066 C 0 0 0 0 0 0 -15.4521 3.3131 0.5757 C 0 0 0 0 0 0 -17.7568 4.7874 -1.8781 F 0 0 0 0 0 0 -1.8795 5.6255 -2.2841 H 0 0 0 0 0 0 -1.0042 5.3725 -0.7725 H 0 0 0 0 0 0 -0.7006 4.3170 -2.1664 H 0 0 0 0 0 0 -1.2015 2.9164 -0.0880 H 0 0 0 0 0 0 -1.2908 0.6349 0.5958 H 0 0 0 0 0 0 -2.6041 -1.1656 1.6688 H 0 0 0 0 0 0 -5.0536 -0.9012 2.0061 H 0 0 0 0 0 0 -4.8820 3.0243 0.2669 H 0 0 0 0 0 0 -8.0640 1.9368 -1.5854 H 0 0 0 0 0 0 -7.0216 3.2301 -0.9573 H 0 0 0 0 0 0 -6.3391 1.6437 -1.3754 H 0 0 0 0 0 0 -11.1934 0.6824 1.9058 H 0 0 0 0 0 0 -10.9830 2.2702 2.6196 H 0 0 0 0 0 0 -12.1767 3.0662 -0.1775 H 0 0 0 0 0 0 -13.3242 3.8375 -2.0545 H 0 0 0 0 0 0 -15.4130 4.7062 -3.0613 H 0 0 0 0 0 0 -17.5565 3.8090 0.5559 H 0 0 0 0 0 0 -15.5012 2.9480 1.5904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01180004 > -16.7237 > 6.18913e-05 > 1 > ZINC01180004-1367 $$$$ ZINC01181180 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.2465 4.9676 -0.8523 C 0 0 0 0 0 0 -0.0706 3.6869 -0.0930 C 0 0 0 0 0 0 0.0972 3.6074 1.1202 O 0 0 0 0 0 0 -0.5601 2.6426 -0.8689 N 0 0 0 0 0 0 -0.7409 1.0190 -0.3607 S 0 0 0 0 0 0 -1.4754 0.3408 -1.4388 O 0 0 0 0 0 0 0.5819 0.5306 0.0559 O 0 0 0 0 0 0 -1.8085 1.1417 1.0753 C 0 0 0 0 0 0 -1.2689 1.0258 2.3698 C 0 0 0 0 0 0 -2.1155 1.1311 3.4910 C 0 0 0 0 0 0 -3.5005 1.3546 3.3248 C 0 0 0 0 0 0 -4.0349 1.4508 2.0153 C 0 0 0 0 0 0 -3.1882 1.3479 0.8935 C 0 0 0 0 0 0 -4.2870 1.4379 4.5047 N 0 0 0 0 0 0 -5.5240 1.9371 4.6851 C 0 0 0 0 0 0 -6.2094 2.4278 3.7916 O 0 0 0 0 0 0 -6.0999 1.8887 6.1089 C 0 0 0 0 0 0 -5.0788 1.4804 7.1668 C 0 0 0 0 0 0 -4.9652 0.1292 7.5615 C 0 0 0 0 0 0 -4.0157 -0.2464 8.5318 C 0 0 0 0 0 0 -3.1791 0.7244 9.1140 C 0 0 0 0 0 0 -3.2919 2.0728 8.7263 C 0 0 0 0 0 0 -4.2405 2.4519 7.7565 C 0 0 0 0 0 0 -1.8955 0.2140 10.4210 Br 0 0 0 0 0 0 -0.6465 5.3543 -1.3429 H 0 0 0 0 0 0 0.6160 5.7302 -0.1662 H 0 0 0 0 0 0 1.0145 4.7856 -1.6039 H 0 0 0 0 0 0 -0.6698 2.7230 -1.8745 H 0 0 0 0 0 0 -0.2064 0.8725 2.4931 H 0 0 0 0 0 0 -1.6850 1.0492 4.4787 H 0 0 0 0 0 0 -5.0910 1.5967 1.8443 H 0 0 0 0 0 0 -3.5903 1.4201 -0.1063 H 0 0 0 0 0 0 -3.8420 1.1351 5.3591 H 0 0 0 0 0 0 -6.5055 2.8710 6.3543 H 0 0 0 0 0 0 -6.9426 1.1967 6.1188 H 0 0 0 0 0 0 -5.6040 -0.6255 7.1240 H 0 0 0 0 0 0 -3.9277 -1.2797 8.8349 H 0 0 0 0 0 0 -2.6496 2.8151 9.1776 H 0 0 0 0 0 0 -4.3194 3.4910 7.4678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01181180 > -28.0447 > 0.000108799 > 1 > ZINC01181180-1368 $$$$ ZINC01184047 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.5383 -5.4344 3.1065 C 0 0 0 0 0 0 -4.1419 -4.1304 2.4121 C 0 0 0 0 0 0 -2.7268 -4.0158 2.4509 O 0 0 0 0 0 0 -2.1447 -2.9120 1.8673 C 0 0 0 0 0 0 -0.7397 -2.8370 1.9079 C 0 0 0 0 0 0 -0.0574 -1.7462 1.3371 C 0 0 0 0 0 0 -0.7701 -0.7061 0.7057 C 0 0 0 0 0 0 -2.1835 -0.7711 0.6708 C 0 0 0 0 0 0 -2.8632 -1.8640 1.2427 C 0 0 0 0 0 0 -0.0075 0.3663 0.1665 N 0 0 0 0 0 0 -0.3721 1.3499 -0.6769 C 0 0 0 0 0 0 -1.4963 1.4613 -1.1614 O 0 0 0 0 0 0 0.7302 2.3501 -1.0570 C 0 0 1 0 0 0 1.3641 1.8457 -1.7878 H 0 0 0 0 0 0 0.1776 3.6272 -1.7070 C 0 0 0 0 0 0 1.3020 4.4960 -2.2887 C 0 0 0 0 0 0 1.2156 4.8448 -3.4637 O 0 0 0 0 0 0 2.3233 4.9143 -1.4439 N 0 0 0 0 0 0 2.5583 4.2999 -0.3282 C 0 0 0 0 0 0 1.7881 2.7990 0.3450 S 0 0 0 0 0 0 3.5193 4.7358 0.5704 N 0 0 0 0 0 0 4.3556 5.7933 0.6108 C 0 0 0 0 0 0 5.0172 6.2648 -0.5451 C 0 0 0 0 0 0 5.9012 7.3576 -0.4649 C 0 0 0 0 0 0 6.1366 7.9889 0.7728 C 0 0 0 0 0 0 5.4852 7.5171 1.9300 C 0 0 0 0 0 0 4.6008 6.4241 1.8491 C 0 0 0 0 0 0 7.0873 9.1649 0.8580 C 0 0 0 0 0 0 -4.0925 -6.2936 2.6052 H 0 0 0 0 0 0 -4.2035 -5.4407 4.1440 H 0 0 0 0 0 0 -5.6202 -5.5665 3.1016 H 0 0 0 0 0 0 -4.6066 -3.2863 2.9242 H 0 0 0 0 0 0 -4.4953 -4.1424 1.3799 H 0 0 0 0 0 0 -0.1812 -3.6295 2.3840 H 0 0 0 0 0 0 1.0211 -1.7244 1.3871 H 0 0 0 0 0 0 -2.7763 0.0082 0.2169 H 0 0 0 0 0 0 -3.9408 -1.8700 1.1890 H 0 0 0 0 0 0 0.9610 0.3932 0.4437 H 0 0 0 0 0 0 -0.5092 3.3769 -2.5176 H 0 0 0 0 0 0 -0.3973 4.2133 -0.9889 H 0 0 0 0 0 0 3.5204 4.2604 1.4579 H 0 0 0 0 0 0 4.8498 5.7931 -1.5029 H 0 0 0 0 0 0 6.3945 7.7071 -1.3602 H 0 0 0 0 0 0 5.6590 7.9932 2.8841 H 0 0 0 0 0 0 4.1084 6.0856 2.7488 H 0 0 0 0 0 0 8.1039 8.8148 1.0382 H 0 0 0 0 0 0 7.0803 9.7378 -0.0698 H 0 0 0 0 0 0 6.8053 9.8371 1.6689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01184047 > 13_R_20_11_15_14 > -21.0253 > 7.34256e-05 > 1 > 13_R_20_11_15_14 > 13_R_20_11_15_14 > ZINC01184047-1369 $$$$ ZINC01184048 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.4421 2.2965 9.3395 C 0 0 0 0 0 0 7.6990 2.4793 8.0151 C 0 0 0 0 0 0 8.6592 2.5640 6.9724 O 0 0 0 0 0 0 8.2108 2.7512 5.6832 C 0 0 0 0 0 0 9.1904 2.8628 4.6779 C 0 0 0 0 0 0 8.8287 3.0561 3.3312 C 0 0 0 0 0 0 7.4654 3.1476 2.9675 C 0 0 0 0 0 0 6.4803 3.0244 3.9686 C 0 0 0 0 0 0 6.8456 2.8324 5.3150 C 0 0 0 0 0 0 7.0167 3.3186 1.6320 N 0 0 0 0 0 0 7.6678 3.8239 0.5682 C 0 0 0 0 0 0 8.8214 4.2455 0.5982 O 0 0 0 0 0 0 6.8917 3.8943 -0.7576 C 0 0 2 0 0 0 7.6327 3.7410 -1.5426 H 0 0 0 0 0 0 6.2543 5.2731 -0.9746 C 0 0 0 0 0 0 5.0939 5.5710 -0.0072 C 0 0 0 0 0 0 5.0812 6.6639 0.5528 O 0 0 0 0 0 0 4.0826 4.6294 0.1531 N 0 0 0 0 0 0 4.2142 3.4103 -0.2620 C 0 0 0 0 0 0 5.6594 2.5877 -0.9840 S 0 0 0 0 0 0 3.1919 2.4805 -0.1688 N 0 0 0 0 0 0 1.9177 2.5236 0.2721 C 0 0 0 0 0 0 0.9354 1.7709 -0.4062 C 0 0 0 0 0 0 -0.4003 1.7742 0.0401 C 0 0 0 0 0 0 -0.7668 2.5263 1.1740 C 0 0 0 0 0 0 0.2105 3.2771 1.8571 C 0 0 0 0 0 0 1.5458 3.2730 1.4110 C 0 0 0 0 0 0 -2.2045 2.5364 1.6506 C 0 0 0 0 0 0 7.7439 2.2262 10.1734 H 0 0 0 0 0 0 9.0434 1.3873 9.3264 H 0 0 0 0 0 0 9.1100 3.1368 9.5300 H 0 0 0 0 0 0 7.0977 3.3891 8.0544 H 0 0 0 0 0 0 7.0308 1.6327 7.8496 H 0 0 0 0 0 0 10.2350 2.7984 4.9444 H 0 0 0 0 0 0 9.6151 3.1254 2.5947 H 0 0 0 0 0 0 5.4318 3.0856 3.7150 H 0 0 0 0 0 0 6.0573 2.7508 6.0470 H 0 0 0 0 0 0 6.0439 3.1086 1.4683 H 0 0 0 0 0 0 5.8823 5.3589 -1.9957 H 0 0 0 0 0 0 7.0136 6.0498 -0.8652 H 0 0 0 0 0 0 3.3577 1.6144 -0.6574 H 0 0 0 0 0 0 1.1895 1.1902 -1.2808 H 0 0 0 0 0 0 -1.1427 1.1993 -0.4943 H 0 0 0 0 0 0 -0.0574 3.8625 2.7247 H 0 0 0 0 0 0 2.2795 3.8547 1.9501 H 0 0 0 0 0 0 -2.7512 3.3525 1.1775 H 0 0 0 0 0 0 -2.7044 1.5992 1.4045 H 0 0 0 0 0 0 -2.2553 2.6702 2.7316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01184048 > 13_S_20_11_15_14 > -22.5693 > 7.55846e-05 > 1 > 13_S_20_11_15_14 > 13_S_20_11_15_14 > ZINC01184048-1370 $$$$ ZINC01184308 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.4292 7.8725 2.4291 C 0 0 0 0 0 0 -3.4801 8.3497 0.9724 C 0 0 0 0 0 0 -2.2202 9.1022 0.5642 C 0 0 0 0 0 0 -2.2526 10.5126 0.5692 C 0 0 0 0 0 0 -1.1072 11.2567 0.2347 C 0 0 0 0 0 0 0.0873 10.5954 -0.1002 C 0 0 0 0 0 0 0.1412 9.1869 -0.1092 C 0 0 0 0 0 0 -1.0177 8.4349 0.2060 C 0 0 0 0 0 0 -0.9185 7.0229 0.2333 N 0 0 0 0 0 0 -1.4003 6.1783 -0.6906 C 0 0 0 0 0 0 -2.1303 6.5245 -1.6169 O 0 0 0 0 0 0 -1.0303 4.7045 -0.5349 C 0 0 0 0 0 0 0.3944 4.3936 0.5660 S 0 0 0 0 0 0 0.4816 2.6404 0.4367 C 0 0 0 0 0 0 -0.3872 1.8949 -0.2564 N 0 0 0 0 0 0 -0.0403 0.5529 -0.1572 C 0 0 0 0 0 0 -0.7118 -0.5337 -0.7532 C 0 0 0 0 0 0 -0.2613 -1.8557 -0.5779 C 0 0 0 0 0 0 0.8794 -2.1299 0.2061 C 0 0 0 0 0 0 1.5711 -1.0517 0.8096 C 0 0 0 0 0 0 1.1118 0.2656 0.6272 C 0 0 0 0 0 0 1.7783 1.7670 1.2606 S 0 0 0 0 0 0 1.2696 -3.4937 0.3253 N 0 0 0 0 0 0 2.2146 -4.0554 1.1004 C 0 0 0 0 0 0 2.9364 -3.4454 1.8839 O 0 0 0 0 0 0 2.3646 -5.5648 0.9723 C 0 0 0 0 0 0 1.4450 8.4969 -0.4735 C 0 0 0 0 0 0 -3.3083 8.7136 3.1122 H 0 0 0 0 0 0 -4.3475 7.3512 2.6994 H 0 0 0 0 0 0 -2.5973 7.1874 2.5920 H 0 0 0 0 0 0 -4.3446 9.0000 0.8361 H 0 0 0 0 0 0 -3.6513 7.5078 0.3038 H 0 0 0 0 0 0 -3.1601 11.0333 0.8374 H 0 0 0 0 0 0 -1.1439 12.3363 0.2407 H 0 0 0 0 0 0 0.9621 11.1777 -0.3502 H 0 0 0 0 0 0 -0.2596 6.6191 0.8824 H 0 0 0 0 0 0 -0.8124 4.3005 -1.5242 H 0 0 0 0 0 0 -1.9040 4.1735 -0.1563 H 0 0 0 0 0 0 -1.5865 -0.3344 -1.3526 H 0 0 0 0 0 0 -0.8072 -2.6586 -1.0527 H 0 0 0 0 0 0 2.4539 -1.2011 1.4132 H 0 0 0 0 0 0 0.7497 -4.1462 -0.2399 H 0 0 0 0 0 0 2.6194 -5.8400 -0.0510 H 0 0 0 0 0 0 3.1595 -5.9232 1.6272 H 0 0 0 0 0 0 1.4401 -6.0676 1.2557 H 0 0 0 0 0 0 1.3023 7.8561 -1.3443 H 0 0 0 0 0 0 2.2260 9.2184 -0.7136 H 0 0 0 0 0 0 1.7972 7.8822 0.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01184308 > -28.4662 > 6.77329e-05 > 1 > ZINC01184308-1371 $$$$ ZINC01184325 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.7637 3.8077 2.1078 C 0 0 0 0 0 0 -2.4169 3.2276 0.8588 O 0 0 0 0 0 0 -1.0802 3.0885 0.5574 C 0 0 0 0 0 0 -0.0229 3.4504 1.4275 C 0 0 0 0 0 0 1.3171 3.2714 1.0339 C 0 0 0 0 0 0 1.6273 2.7351 -0.2350 C 0 0 0 0 0 0 0.5754 2.3688 -1.0991 C 0 0 0 0 0 0 -0.7640 2.5469 -0.7034 C 0 0 0 0 0 0 2.9005 2.5351 -0.6327 N 0 0 0 0 0 0 4.0805 3.2472 -0.4835 C 0 0 0 0 0 0 4.1423 4.3493 0.1943 N 0 0 0 0 0 0 5.3513 5.0093 0.3825 C 0 0 0 0 0 0 5.4303 6.1706 0.7757 O 0 0 0 0 0 0 6.6551 4.2216 0.1910 C 0 0 0 0 0 0 6.7319 3.5875 -1.2032 C 0 0 2 0 0 0 6.5547 4.3689 -1.9441 H 0 0 0 0 0 0 5.3915 2.3775 -1.3923 S 0 0 0 0 0 0 8.1396 3.0438 -1.4884 C 0 0 0 0 0 0 9.0976 3.8081 -1.4022 O 0 0 0 0 0 0 8.2372 1.7481 -1.8386 N 0 0 0 0 0 0 9.3854 0.9719 -2.1552 C 0 0 0 0 0 0 9.1701 -0.2619 -2.8036 C 0 0 0 0 0 0 10.2528 -1.0985 -3.1375 C 0 0 0 0 0 0 11.5787 -0.7165 -2.8198 C 0 0 0 0 0 0 11.7892 0.5106 -2.1627 C 0 0 0 0 0 0 10.7091 1.3492 -1.8280 C 0 0 0 0 0 0 12.6949 -1.4704 -3.1072 O 0 0 0 0 0 0 12.5143 -2.7070 -3.7812 C 0 0 0 0 0 0 -3.8491 3.8656 2.1887 H 0 0 0 0 0 0 -2.4031 3.2037 2.9415 H 0 0 0 0 0 0 -2.3719 4.8217 2.1992 H 0 0 0 0 0 0 -0.2100 3.8688 2.4041 H 0 0 0 0 0 0 2.1058 3.5535 1.7165 H 0 0 0 0 0 0 0.7781 1.9571 -2.0767 H 0 0 0 0 0 0 -1.5627 2.2687 -1.3750 H 0 0 0 0 0 0 2.9429 1.7699 -1.2859 H 0 0 0 0 0 0 7.4928 4.9044 0.3462 H 0 0 0 0 0 0 6.7324 3.4620 0.9698 H 0 0 0 0 0 0 7.3506 1.2743 -1.9165 H 0 0 0 0 0 0 8.1700 -0.5798 -3.0586 H 0 0 0 0 0 0 10.0392 -2.0303 -3.6376 H 0 0 0 0 0 0 12.7950 0.8123 -1.9096 H 0 0 0 0 0 0 10.9266 2.2730 -1.3139 H 0 0 0 0 0 0 13.4858 -3.1746 -3.9405 H 0 0 0 0 0 0 11.9091 -3.3972 -3.1921 H 0 0 0 0 0 0 12.0531 -2.5643 -4.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01184325 > 15_S_17_18_14_16 > -19.0689 > 0.000133553 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC01184325-1372 $$$$ ZINC01184326 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.6284 8.5622 -0.0616 C 0 0 0 0 0 0 8.1484 7.8108 1.0437 O 0 0 0 0 0 0 7.1866 6.8535 0.8082 C 0 0 0 0 0 0 6.7005 6.1494 1.9267 C 0 0 0 0 0 0 5.7158 5.1536 1.7829 C 0 0 0 0 0 0 5.1955 4.8462 0.5092 C 0 0 0 0 0 0 5.6841 5.5429 -0.6175 C 0 0 0 0 0 0 6.6680 6.5397 -0.4718 C 0 0 0 0 0 0 4.2669 3.8744 0.3987 N 0 0 0 0 0 0 3.1288 3.7120 -0.3756 C 0 0 0 0 0 0 2.7688 4.5792 -1.2677 N 0 0 0 0 0 0 1.5830 4.4247 -1.9760 C 0 0 0 0 0 0 1.3312 5.0397 -3.0094 O 0 0 0 0 0 0 0.4928 3.5151 -1.3918 C 0 0 0 0 0 0 1.0166 2.0921 -1.1467 C 0 0 1 0 0 0 1.4609 1.7306 -2.0753 H 0 0 0 0 0 0 2.3402 2.1437 0.0913 S 0 0 0 0 0 0 -0.1004 1.1005 -0.7872 C 0 0 0 0 0 0 -1.2727 1.3838 -1.0248 O 0 0 0 0 0 0 0.2993 -0.0648 -0.2448 N 0 0 0 0 0 0 -0.4660 -1.1814 0.1907 C 0 0 0 0 0 0 -1.8651 -1.1508 0.4020 C 0 0 0 0 0 0 -2.5458 -2.2997 0.8495 C 0 0 0 0 0 0 -1.8413 -3.5018 1.1013 C 0 0 0 0 0 0 -0.4485 -3.5235 0.8990 C 0 0 0 0 0 0 0.2347 -2.3770 0.4517 C 0 0 0 0 0 0 -2.4263 -4.6690 1.5397 O 0 0 0 0 0 0 -3.8329 -4.6797 1.7353 C 0 0 0 0 0 0 9.3654 9.2852 0.2876 H 0 0 0 0 0 0 9.1179 7.9216 -0.7964 H 0 0 0 0 0 0 7.8242 9.1187 -0.5450 H 0 0 0 0 0 0 7.0884 6.3817 2.9076 H 0 0 0 0 0 0 5.3627 4.6403 2.6651 H 0 0 0 0 0 0 5.3057 5.3204 -1.6049 H 0 0 0 0 0 0 7.0060 7.0482 -1.3611 H 0 0 0 0 0 0 4.3716 3.2070 1.1457 H 0 0 0 0 0 0 -0.3441 3.4987 -2.0924 H 0 0 0 0 0 0 0.1109 3.9547 -0.4696 H 0 0 0 0 0 0 1.2981 -0.1586 -0.1489 H 0 0 0 0 0 0 -2.4446 -0.2557 0.2358 H 0 0 0 0 0 0 -3.6127 -2.2282 0.9938 H 0 0 0 0 0 0 0.0999 -4.4342 1.0902 H 0 0 0 0 0 0 1.3034 -2.4326 0.3072 H 0 0 0 0 0 0 -4.1419 -5.6697 2.0706 H 0 0 0 0 0 0 -4.1343 -3.9637 2.5010 H 0 0 0 0 0 0 -4.3662 -4.4646 0.8083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01184326 > 15_R_17_18_14_16 > -19.4878 > 9.07495e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC01184326-1373 $$$$ ZINC01185041 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.6981 3.2591 -2.3935 C 0 0 0 0 0 0 5.7772 1.9149 -1.6506 C 0 0 0 0 0 0 4.4402 1.3864 -1.3234 N 0 0 0 0 0 0 3.8309 1.6259 -0.1558 C 0 0 0 0 0 0 4.2564 2.3033 0.7793 O 0 0 0 0 0 0 2.4946 0.9182 -0.1378 C 0 0 2 0 0 0 2.5639 0.0969 0.5775 H 0 0 0 0 0 0 2.5141 0.4016 -1.5063 N 0 0 0 0 0 0 3.6898 0.6133 -2.1558 C 0 0 0 0 0 0 4.0930 0.0200 -3.6684 S 0 0 0 0 0 0 1.4429 -0.3956 -1.9968 N 0 0 0 0 0 0 0.4428 0.1415 -2.7100 C 0 0 0 0 0 0 0.3107 1.3549 -2.8773 O 0 0 0 0 0 0 -0.5372 -0.8305 -3.2909 C 0 0 0 0 0 0 -0.9937 -1.9363 -2.5363 C 0 0 0 0 0 0 -1.9468 -2.8203 -3.0788 C 0 0 0 0 0 0 -2.4530 -2.6028 -4.3745 C 0 0 0 0 0 0 -2.0136 -1.4955 -5.1250 C 0 0 0 0 0 0 -1.0639 -0.6084 -4.5815 C 0 0 0 0 0 0 1.3101 1.8622 0.1831 C 0 0 0 0 0 0 0.0509 1.0958 0.5752 C 0 0 0 0 0 0 0.1284 0.2226 1.4362 O 0 0 0 0 0 0 -1.0698 1.4027 -0.0988 N 0 0 0 0 0 0 -2.3308 0.7563 -0.0350 C 0 0 0 0 0 0 -3.1132 0.7344 -1.2090 C 0 0 0 0 0 0 -4.3741 0.1078 -1.2130 C 0 0 0 0 0 0 -4.8691 -0.4879 -0.0376 C 0 0 0 0 0 0 -4.1020 -0.4544 1.1425 C 0 0 0 0 0 0 -2.8383 0.1676 1.1473 C 0 0 0 0 0 0 6.6968 3.6381 -2.6124 H 0 0 0 0 0 0 5.1700 3.1618 -3.3428 H 0 0 0 0 0 0 5.1839 4.0137 -1.7971 H 0 0 0 0 0 0 6.3559 2.0496 -0.7346 H 0 0 0 0 0 0 6.3518 1.1971 -2.2377 H 0 0 0 0 0 0 1.6357 -1.3853 -1.9561 H 0 0 0 0 0 0 -0.6393 -2.1013 -1.5284 H 0 0 0 0 0 0 -2.2979 -3.6604 -2.4967 H 0 0 0 0 0 0 -3.1852 -3.2805 -4.7896 H 0 0 0 0 0 0 -2.4080 -1.3233 -6.1163 H 0 0 0 0 0 0 -0.7361 0.2464 -5.1574 H 0 0 0 0 0 0 1.1233 2.5477 -0.6443 H 0 0 0 0 0 0 1.5641 2.4872 1.0405 H 0 0 0 0 0 0 -0.9554 2.0561 -0.8616 H 0 0 0 0 0 0 -2.7454 1.1786 -2.1234 H 0 0 0 0 0 0 -4.9595 0.0824 -2.1207 H 0 0 0 0 0 0 -5.8372 -0.9681 -0.0404 H 0 0 0 0 0 0 -4.4818 -0.9058 2.0475 H 0 0 0 0 0 0 -2.2713 0.1868 2.0668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01185041 > 6_R_8_4_20_7 > -2.83396 > 7.9639e-05 > 1 > 6_R_8_4_20_7 > 6_R_8_4_20_7 > ZINC01185041-1374 $$$$ ZINC01185174 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.2969 -2.8401 1.4954 C 0 0 0 0 0 0 -5.8053 -2.5564 1.6036 C 0 0 0 0 0 0 -5.1221 -3.2313 2.3669 O 0 0 0 0 0 0 -5.3468 -1.5646 0.8230 N 0 0 0 0 0 0 -4.0866 -1.0677 0.6890 C 0 0 0 0 0 0 -3.7045 -0.1024 -0.2307 C 0 0 0 0 0 0 -2.3550 0.2601 -0.1167 N 0 0 0 0 0 0 -1.7075 -0.4084 0.8313 C 0 0 0 0 0 0 -2.7211 -1.5491 1.6922 S 0 0 0 0 0 0 -0.3390 -0.1387 1.0337 N 0 0 0 0 0 0 0.4942 -0.6731 1.9375 C 0 0 0 0 0 0 0.1739 -1.5165 2.7716 O 0 0 0 0 0 0 1.9374 -0.1671 1.8953 C 0 0 0 0 0 0 2.0638 0.8088 0.8644 O 0 0 0 0 0 0 3.2938 1.3910 0.6485 C 0 0 0 0 0 0 4.4533 1.0857 1.4040 C 0 0 0 0 0 0 5.6753 1.7236 1.1226 C 0 0 0 0 0 0 5.7510 2.6704 0.0866 C 0 0 0 0 0 0 4.6049 2.9800 -0.6686 C 0 0 0 0 0 0 3.3686 2.3432 -0.3938 C 0 0 0 0 0 0 2.2042 2.5949 -1.0905 O 0 0 0 0 0 0 2.2431 3.5372 -2.1513 C 0 0 0 0 0 0 -4.4855 0.5945 -1.2597 C 0 0 0 0 0 0 -4.1455 1.7433 -1.9310 C 0 0 0 0 0 0 -5.1282 2.1603 -2.8769 C 0 0 0 0 0 0 -6.2109 1.3222 -2.9222 C 0 0 0 0 0 0 -6.0404 -0.0011 -1.8022 S 0 0 0 0 0 0 -7.5598 -3.1261 0.4772 H 0 0 0 0 0 0 -7.5757 -3.6581 2.1605 H 0 0 0 0 0 0 -7.8756 -1.9609 1.7781 H 0 0 0 0 0 0 -6.0361 -1.1265 0.2326 H 0 0 0 0 0 0 0.0834 0.5468 0.4234 H 0 0 0 0 0 0 2.1849 0.2625 2.8671 H 0 0 0 0 0 0 2.5984 -1.0148 1.7092 H 0 0 0 0 0 0 4.4332 0.3648 2.2066 H 0 0 0 0 0 0 6.5551 1.4855 1.7031 H 0 0 0 0 0 0 6.6893 3.1606 -0.1299 H 0 0 0 0 0 0 4.7011 3.7117 -1.4555 H 0 0 0 0 0 0 2.5225 4.5291 -1.7935 H 0 0 0 0 0 0 2.9340 3.2262 -2.9360 H 0 0 0 0 0 0 1.2519 3.6158 -2.5979 H 0 0 0 0 0 0 -3.2278 2.2913 -1.7717 H 0 0 0 0 0 0 -5.0041 3.0473 -3.4821 H 0 0 0 0 0 0 -7.0917 1.3966 -3.5448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC01185174 > -10.0656 > 0.000146575 > 1 > ZINC01185174-1375 $$$$ ZINC01185256 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -15.2199 11.1014 1.2432 C 0 0 0 0 0 0 -14.1208 10.2020 1.8101 C 0 0 0 0 0 0 -13.1828 9.9409 0.7758 O 0 0 0 0 0 0 -12.0972 9.1445 1.0604 C 0 0 0 0 0 0 -11.8429 8.5582 2.3250 C 0 0 0 0 0 0 -10.7021 7.7552 2.5224 C 0 0 0 0 0 0 -9.7871 7.5128 1.4778 C 0 0 0 0 0 0 -10.0565 8.1089 0.2136 C 0 0 0 0 0 0 -11.1929 8.9118 0.0074 C 0 0 0 0 0 0 -8.7877 7.6692 -0.9249 S 0 0 0 0 0 0 -8.0135 6.7396 0.3635 C 0 0 0 0 0 0 -8.6324 6.7425 1.5500 N 0 0 0 0 0 0 -6.5130 5.8796 0.0347 S 0 0 0 0 0 0 -6.2065 5.1663 1.6899 C 0 0 0 0 0 0 -4.9362 4.3225 1.8031 C 0 0 0 0 0 0 -4.6104 3.8865 2.9046 O 0 0 0 0 0 0 -4.2474 4.1192 0.6663 N 0 0 0 0 0 0 -3.0454 3.3967 0.4367 C 0 0 0 0 0 0 -2.4022 3.5961 -0.8020 C 0 0 0 0 0 0 -1.2135 2.9097 -1.1146 C 0 0 0 0 0 0 -0.6511 1.9958 -0.1925 C 0 0 0 0 0 0 -1.2942 1.7973 1.0468 C 0 0 0 0 0 0 -2.4828 2.4837 1.3595 C 0 0 0 0 0 0 0.5539 1.2760 -0.4223 N 0 0 0 0 0 0 1.2074 1.0492 -1.5749 C 0 0 0 0 0 0 0.8405 1.4338 -2.6815 O 0 0 0 0 0 0 2.4879 0.2335 -1.4596 C 0 0 0 0 0 0 -15.7264 10.6177 0.4078 H 0 0 0 0 0 0 -15.9676 11.3314 2.0021 H 0 0 0 0 0 0 -14.8052 12.0432 0.8834 H 0 0 0 0 0 0 -14.5595 9.2706 2.1717 H 0 0 0 0 0 0 -13.6345 10.7019 2.6493 H 0 0 0 0 0 0 -12.5091 8.7096 3.1608 H 0 0 0 0 0 0 -10.5150 7.3121 3.4880 H 0 0 0 0 0 0 -11.3756 9.3530 -0.9608 H 0 0 0 0 0 0 -7.0539 4.5419 1.9744 H 0 0 0 0 0 0 -6.1442 5.9732 2.4208 H 0 0 0 0 0 0 -4.6426 4.5975 -0.1312 H 0 0 0 0 0 0 -2.8094 4.2853 -1.5272 H 0 0 0 0 0 0 -0.7488 3.1085 -2.0685 H 0 0 0 0 0 0 -0.8886 1.1084 1.7729 H 0 0 0 0 0 0 -2.9466 2.2858 2.3136 H 0 0 0 0 0 0 0.9565 0.8395 0.3907 H 0 0 0 0 0 0 2.2737 -0.7637 -1.0755 H 0 0 0 0 0 0 2.9577 0.1262 -2.4378 H 0 0 0 0 0 0 3.1982 0.7251 -0.7950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01185256 > -31.1383 > 0.000124818 > 1 > ZINC01185256-1376 $$$$ ZINC01185836 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.4995 -7.5207 -1.4248 C 0 0 0 0 0 0 8.2564 -6.8589 -1.2448 O 0 0 0 0 0 0 8.2671 -5.5154 -0.9381 C 0 0 0 0 0 0 7.0153 -4.9037 -0.7401 C 0 0 0 0 0 0 6.9157 -3.5314 -0.4334 C 0 0 0 0 0 0 8.0969 -2.7694 -0.2960 C 0 0 0 0 0 0 9.3620 -3.3546 -0.4884 C 0 0 0 0 0 0 9.4418 -4.7316 -0.8150 C 0 0 0 0 0 0 10.4515 -2.5240 -0.3406 O 0 0 0 0 0 0 11.7489 -3.0809 -0.4936 C 0 0 0 0 0 0 5.5663 -2.9131 -0.2176 C 0 0 0 0 0 0 4.6488 -3.5749 0.2634 O 0 0 0 0 0 0 5.4565 -1.6511 -0.6669 N 0 0 0 0 0 0 4.3510 -0.7589 -0.6157 C 0 0 0 0 0 0 4.4314 0.4117 -1.3977 C 0 0 0 0 0 0 3.3853 1.3536 -1.3934 C 0 0 0 0 0 0 2.2319 1.1389 -0.6026 C 0 0 0 0 0 0 2.1598 -0.0228 0.1934 C 0 0 0 0 0 0 3.2065 -0.9641 0.1907 C 0 0 0 0 0 0 1.1368 2.0429 -0.5305 N 0 0 0 0 0 0 0.8285 3.0918 -1.3146 C 0 0 0 0 0 0 1.4521 3.4137 -2.3240 O 0 0 0 0 0 0 -0.3957 3.8413 -0.9530 C 0 0 0 0 0 0 -1.1462 4.7100 -1.7032 C 0 0 0 0 0 0 -2.2568 5.2558 -0.9924 C 0 0 0 0 0 0 -2.3358 4.8039 0.2995 C 0 0 0 0 0 0 -1.0387 3.6995 0.6715 S 0 0 0 0 0 0 10.1101 -7.4751 -0.5220 H 0 0 0 0 0 0 9.3176 -8.5723 -1.6461 H 0 0 0 0 0 0 10.0574 -7.0999 -2.2623 H 0 0 0 0 0 0 6.1163 -5.4986 -0.8273 H 0 0 0 0 0 0 8.0493 -1.7244 -0.0259 H 0 0 0 0 0 0 10.4050 -5.1889 -0.9662 H 0 0 0 0 0 0 11.9327 -3.8706 0.2362 H 0 0 0 0 0 0 11.8976 -3.4749 -1.4998 H 0 0 0 0 0 0 12.4953 -2.3033 -0.3314 H 0 0 0 0 0 0 6.2790 -1.3092 -1.1358 H 0 0 0 0 0 0 5.2965 0.6030 -2.0155 H 0 0 0 0 0 0 3.4964 2.2370 -2.0036 H 0 0 0 0 0 0 1.2970 -0.2095 0.8157 H 0 0 0 0 0 0 3.1063 -1.8340 0.8220 H 0 0 0 0 0 0 0.4721 1.8674 0.2053 H 0 0 0 0 0 0 -0.9276 4.9635 -2.7310 H 0 0 0 0 0 0 -2.9447 5.9535 -1.4491 H 0 0 0 0 0 0 -3.0676 5.0554 1.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC01185836 > 13.1531 > 5.61847e-05 > 1 > ZINC01185836-1377 $$$$ ZINC01186333 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.7172 4.2657 2.2073 C 0 0 0 0 0 0 -2.4398 3.5126 1.0357 O 0 0 0 0 0 0 -1.1214 3.2855 0.7079 C 0 0 0 0 0 0 -0.0188 3.7210 1.4828 C 0 0 0 0 0 0 1.2978 3.4419 1.0689 C 0 0 0 0 0 0 1.5392 2.7302 -0.1265 C 0 0 0 0 0 0 0.4420 2.2910 -0.8951 C 0 0 0 0 0 0 -0.8739 2.5694 -0.4791 C 0 0 0 0 0 0 2.7882 2.4323 -0.5392 N 0 0 0 0 0 0 3.9950 3.1144 -0.5302 C 0 0 0 0 0 0 4.1185 4.2944 -0.0102 N 0 0 0 0 0 0 5.3540 4.9295 0.0436 C 0 0 0 0 0 0 5.4849 6.1293 0.2730 O 0 0 0 0 0 0 6.6238 4.0765 -0.0861 C 0 0 0 0 0 0 6.6244 3.2593 -1.3837 C 0 0 2 0 0 0 6.4416 3.9405 -2.2165 H 0 0 0 0 0 0 5.2408 2.0840 -1.3593 S 0 0 0 0 0 0 8.0017 2.6314 -1.6431 C 0 0 0 0 0 0 8.9870 3.3634 -1.6932 O 0 0 0 0 0 0 8.0454 1.2981 -1.8212 N 0 0 0 0 0 0 9.1574 0.4493 -2.0734 C 0 0 0 0 0 0 8.8811 -0.8435 -2.5691 C 0 0 0 0 0 0 9.9284 -1.7487 -2.8292 C 0 0 0 0 0 0 11.2620 -1.3721 -2.5884 C 0 0 0 0 0 0 11.5478 -0.0909 -2.0837 C 0 0 0 0 0 0 10.5027 0.8167 -1.8227 C 0 0 0 0 0 0 12.6743 -2.5967 -2.9388 Br 0 0 0 0 0 0 -2.3422 3.7650 3.1009 H 0 0 0 0 0 0 -2.2903 5.2679 2.1476 H 0 0 0 0 0 0 -3.7960 4.3736 2.3186 H 0 0 0 0 0 0 -0.1529 4.2723 2.4003 H 0 0 0 0 0 0 2.1220 3.7833 1.6787 H 0 0 0 0 0 0 0.5916 1.7455 -1.8150 H 0 0 0 0 0 0 -1.7077 2.2338 -1.0779 H 0 0 0 0 0 0 2.7793 1.5856 -1.0843 H 0 0 0 0 0 0 7.4878 4.7432 -0.0546 H 0 0 0 0 0 0 6.7085 3.4258 0.7850 H 0 0 0 0 0 0 7.1415 0.8510 -1.8077 H 0 0 0 0 0 0 7.8645 -1.1537 -2.7617 H 0 0 0 0 0 0 9.7125 -2.7346 -3.2138 H 0 0 0 0 0 0 12.5717 0.1956 -1.8938 H 0 0 0 0 0 0 10.7618 1.7859 -1.4236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01186333 > 15_S_17_18_14_16 > -21.7132 > 0.000157373 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC01186333-1378 $$$$ ZINC01186334 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.9235 5.6308 2.2259 C 0 0 0 0 0 0 9.1211 4.8083 3.0604 O 0 0 0 0 0 0 7.9663 4.2773 2.5299 C 0 0 0 0 0 0 7.1714 3.4943 3.3889 C 0 0 0 0 0 0 5.9729 2.9115 2.9349 C 0 0 0 0 0 0 5.5457 3.1068 1.6056 C 0 0 0 0 0 0 6.3421 3.8844 0.7367 C 0 0 0 0 0 0 7.5398 4.4677 1.1928 C 0 0 0 0 0 0 4.4032 2.5209 1.1927 N 0 0 0 0 0 0 3.3668 2.9111 0.3588 C 0 0 0 0 0 0 3.3776 4.0405 -0.2753 N 0 0 0 0 0 0 2.2951 4.4378 -1.0517 C 0 0 0 0 0 0 2.3564 5.3447 -1.8783 O 0 0 0 0 0 0 0.9303 3.7823 -0.7978 C 0 0 0 0 0 0 1.0058 2.2557 -0.9298 C 0 0 1 0 0 0 1.4613 2.0185 -1.8926 H 0 0 0 0 0 0 2.1137 1.5954 0.3483 S 0 0 0 0 0 0 -0.3948 1.6247 -0.9577 C 0 0 0 0 0 0 -1.2301 2.0639 -1.7443 O 0 0 0 0 0 0 -0.6204 0.5946 -0.1214 N 0 0 0 0 0 0 -1.7983 -0.1763 0.0750 C 0 0 0 0 0 0 -1.6545 -1.4157 0.7359 C 0 0 0 0 0 0 -2.7776 -2.2293 0.9820 C 0 0 0 0 0 0 -4.0567 -1.8072 0.5766 C 0 0 0 0 0 0 -4.2128 -0.5691 -0.0720 C 0 0 0 0 0 0 -3.0916 0.2468 -0.3198 C 0 0 0 0 0 0 -5.5717 -2.9068 0.9117 Br 0 0 0 0 0 0 10.7855 5.9847 2.7912 H 0 0 0 0 0 0 10.2994 5.0777 1.3641 H 0 0 0 0 0 0 9.3729 6.5073 1.8815 H 0 0 0 0 0 0 7.4871 3.3436 4.4107 H 0 0 0 0 0 0 5.3868 2.3233 3.6254 H 0 0 0 0 0 0 6.0396 4.0426 -0.2886 H 0 0 0 0 0 0 8.1115 5.0575 0.4935 H 0 0 0 0 0 0 4.2357 1.6797 1.7202 H 0 0 0 0 0 0 0.2167 4.1942 -1.5140 H 0 0 0 0 0 0 0.5718 4.0715 0.1907 H 0 0 0 0 0 0 0.1865 0.3146 0.4150 H 0 0 0 0 0 0 -0.6817 -1.7599 1.0552 H 0 0 0 0 0 0 -2.6620 -3.1794 1.4825 H 0 0 0 0 0 0 -5.1959 -0.2432 -0.3781 H 0 0 0 0 0 0 -3.2537 1.1959 -0.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01186334 > 15_R_17_18_14_16 > -21.7436 > 0.000185189 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC01186334-1379 $$$$ ZINC01186386 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.7130 4.2707 2.2134 C 0 0 0 0 0 0 -2.4372 3.5132 1.0442 O 0 0 0 0 0 0 -1.1194 3.2858 0.7149 C 0 0 0 0 0 0 -0.0156 3.7250 1.4860 C 0 0 0 0 0 0 1.3004 3.4453 1.0707 C 0 0 0 0 0 0 1.5401 2.7292 -0.1224 C 0 0 0 0 0 0 0.4417 2.2862 -0.8872 C 0 0 0 0 0 0 -0.8735 2.5653 -0.4698 C 0 0 0 0 0 0 2.7885 2.4305 -0.5363 N 0 0 0 0 0 0 3.9949 3.1134 -0.5321 C 0 0 0 0 0 0 4.1187 4.2954 -0.0167 N 0 0 0 0 0 0 5.3539 4.9314 0.0324 C 0 0 0 0 0 0 5.4846 6.1321 0.2571 O 0 0 0 0 0 0 6.6240 4.0787 -0.0966 C 0 0 0 0 0 0 6.6225 3.2567 -1.3913 C 0 0 2 0 0 0 6.4378 3.9347 -2.2262 H 0 0 0 0 0 0 5.2397 2.0807 -1.3599 S 0 0 0 0 0 0 7.9997 2.6287 -1.6511 C 0 0 0 0 0 0 8.9844 3.3613 -1.7054 O 0 0 0 0 0 0 8.0437 1.2948 -1.8247 N 0 0 0 0 0 0 9.1552 0.4451 -2.0760 C 0 0 0 0 0 0 8.8774 -0.8510 -2.5623 C 0 0 0 0 0 0 9.9238 -1.7576 -2.8209 C 0 0 0 0 0 0 11.2586 -1.3791 -2.5883 C 0 0 0 0 0 0 11.5457 -0.0943 -2.0931 C 0 0 0 0 0 0 10.5013 0.8146 -1.8335 C 0 0 0 0 0 0 12.5383 -2.4907 -2.9044 Cl 0 0 0 0 0 0 -3.7917 4.3782 2.3264 H 0 0 0 0 0 0 -2.3360 3.7736 3.1083 H 0 0 0 0 0 0 -2.2869 5.2729 2.1492 H 0 0 0 0 0 0 -0.1483 4.2798 2.4016 H 0 0 0 0 0 0 2.1255 3.7895 1.6776 H 0 0 0 0 0 0 0.5901 1.7373 -1.8053 H 0 0 0 0 0 0 -1.7082 2.2268 -1.0658 H 0 0 0 0 0 0 2.7793 1.5817 -1.0781 H 0 0 0 0 0 0 7.4877 4.7460 -0.0692 H 0 0 0 0 0 0 6.7108 3.4312 0.7766 H 0 0 0 0 0 0 7.1401 0.8472 -1.8073 H 0 0 0 0 0 0 7.8602 -1.1628 -2.7485 H 0 0 0 0 0 0 9.7054 -2.7458 -3.1983 H 0 0 0 0 0 0 12.5700 0.1950 -1.9091 H 0 0 0 0 0 0 10.7618 1.7863 -1.4419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01186386 > 15_S_17_18_14_16 > -21.5166 > 0.000213382 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC01186386-1380 $$$$ ZINC01186387 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.9221 5.6332 2.2247 C 0 0 0 0 0 0 9.1193 4.8119 3.0600 O 0 0 0 0 0 0 7.9648 4.2800 2.5297 C 0 0 0 0 0 0 7.1695 3.4982 3.3896 C 0 0 0 0 0 0 5.9714 2.9146 2.9358 C 0 0 0 0 0 0 5.5448 3.1080 1.6061 C 0 0 0 0 0 0 6.3416 3.8842 0.7364 C 0 0 0 0 0 0 7.5390 4.4684 1.1922 C 0 0 0 0 0 0 4.4026 2.5213 1.1934 N 0 0 0 0 0 0 3.3666 2.9101 0.3584 C 0 0 0 0 0 0 3.3776 4.0385 -0.2776 N 0 0 0 0 0 0 2.2954 4.4344 -1.0551 C 0 0 0 0 0 0 2.3570 5.3399 -1.8831 O 0 0 0 0 0 0 0.9305 3.7792 -0.8007 C 0 0 0 0 0 0 1.0061 2.2524 -0.9301 C 0 0 1 0 0 0 1.4620 2.0136 -1.8924 H 0 0 0 0 0 0 2.1136 1.5943 0.3495 S 0 0 0 0 0 0 -0.3945 1.6213 -0.9575 C 0 0 0 0 0 0 -1.2293 2.0593 -1.7453 O 0 0 0 0 0 0 -0.6201 0.5926 -0.1196 N 0 0 0 0 0 0 -1.7977 -0.1785 0.0782 C 0 0 0 0 0 0 -1.6539 -1.4145 0.7453 C 0 0 0 0 0 0 -2.7764 -2.2283 0.9935 C 0 0 0 0 0 0 -4.0555 -1.8097 0.5838 C 0 0 0 0 0 0 -4.2115 -0.5747 -0.0711 C 0 0 0 0 0 0 -3.0908 0.2412 -0.3208 C 0 0 0 0 0 0 -5.4287 -2.8066 0.8897 Cl 0 0 0 0 0 0 10.7837 5.9881 2.7899 H 0 0 0 0 0 0 10.2984 5.0789 1.3639 H 0 0 0 0 0 0 9.3715 6.5092 1.8788 H 0 0 0 0 0 0 7.4848 3.3491 4.4118 H 0 0 0 0 0 0 5.3849 2.3275 3.6269 H 0 0 0 0 0 0 6.0395 4.0409 -0.2893 H 0 0 0 0 0 0 8.1110 5.0571 0.4923 H 0 0 0 0 0 0 4.2346 1.6809 1.7222 H 0 0 0 0 0 0 0.2172 4.1899 -1.5178 H 0 0 0 0 0 0 0.5715 4.0700 0.1872 H 0 0 0 0 0 0 0.1864 0.3140 0.4179 H 0 0 0 0 0 0 -0.6813 -1.7560 1.0680 H 0 0 0 0 0 0 -2.6593 -3.1756 1.4988 H 0 0 0 0 0 0 -5.1940 -0.2503 -0.3810 H 0 0 0 0 0 0 -3.2531 1.1877 -0.8142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01186387 > 15_R_17_18_14_16 > -21.5473 > 9.75225e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC01186387-1381 $$$$ ZINC01186749 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2656 2.8786 1.5645 C 0 0 0 0 0 0 -0.8254 2.7793 1.1058 C 0 0 0 0 0 0 -0.4899 1.9925 -0.0140 C 0 0 0 0 0 0 0.8485 1.9064 -0.4438 C 0 0 0 0 0 0 1.8647 2.6099 0.2372 C 0 0 0 0 0 0 1.5236 3.3945 1.3620 C 0 0 0 0 0 0 0.1857 3.4814 1.7915 C 0 0 0 0 0 0 3.1393 2.4878 -0.1876 N 0 0 0 0 0 0 4.2146 3.3559 -0.2794 C 0 0 0 0 0 0 4.1487 4.5860 0.1186 N 0 0 0 0 0 0 5.2143 5.4657 -0.0420 C 0 0 0 0 0 0 5.2588 6.5652 0.5031 O 0 0 0 0 0 0 6.3633 5.0905 -0.9960 C 0 0 0 0 0 0 6.9197 3.6808 -0.7566 C 0 0 2 0 0 0 7.6570 3.4757 -1.5333 H 0 0 0 0 0 0 5.6170 2.4432 -0.9773 S 0 0 0 0 0 0 7.6801 3.5836 0.5766 C 0 0 0 0 0 0 8.8555 3.9394 0.6113 O 0 0 0 0 0 0 6.9938 3.1277 1.6405 N 0 0 0 0 0 0 7.4218 2.9490 2.9818 C 0 0 0 0 0 0 6.4239 2.8946 3.9762 C 0 0 0 0 0 0 6.7676 2.6993 5.3278 C 0 0 0 0 0 0 8.1232 2.5451 5.7081 C 0 0 0 0 0 0 9.1150 2.5878 4.7096 C 0 0 0 0 0 0 8.7749 2.7843 3.3577 C 0 0 0 0 0 0 8.5492 2.3493 7.0032 O 0 0 0 0 0 0 7.5737 2.3355 8.0348 C 0 0 0 0 0 0 -2.7586 3.7184 1.0744 H 0 0 0 0 0 0 -2.8159 1.9685 1.3240 H 0 0 0 0 0 0 -2.3211 3.0295 2.6429 H 0 0 0 0 0 0 -1.2581 1.4545 -0.5504 H 0 0 0 0 0 0 1.0786 1.3006 -1.3080 H 0 0 0 0 0 0 2.2834 3.9400 1.9028 H 0 0 0 0 0 0 -0.0579 4.0927 2.6484 H 0 0 0 0 0 0 3.2603 1.6076 -0.6639 H 0 0 0 0 0 0 6.0046 5.1843 -2.0211 H 0 0 0 0 0 0 7.1645 5.8244 -0.8898 H 0 0 0 0 0 0 6.0121 2.9700 1.4711 H 0 0 0 0 0 0 5.3825 3.0122 3.7133 H 0 0 0 0 0 0 5.9707 2.6719 6.0545 H 0 0 0 0 0 0 10.1523 2.4673 4.9851 H 0 0 0 0 0 0 9.5694 2.7991 2.6267 H 0 0 0 0 0 0 8.0681 2.1888 8.9950 H 0 0 0 0 0 0 7.0322 3.2812 8.0842 H 0 0 0 0 0 0 6.8642 1.5179 7.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01186749 > 14_S_16_17_13_15 > -20.8648 > 0.000114775 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC01186749-1382 $$$$ ZINC01186750 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.9622 9.2652 0.8048 C 0 0 0 0 0 0 6.0450 8.0619 0.7336 C 0 0 0 0 0 0 5.4217 7.5743 1.8996 C 0 0 0 0 0 0 4.5684 6.4559 1.8318 C 0 0 0 0 0 0 4.3265 5.8153 0.5979 C 0 0 0 0 0 0 4.9601 6.3030 -0.5669 C 0 0 0 0 0 0 5.8129 7.4212 -0.4998 C 0 0 0 0 0 0 3.5208 4.7340 0.5699 N 0 0 0 0 0 0 2.5620 4.2683 -0.3160 C 0 0 0 0 0 0 2.2955 4.8731 -1.4299 N 0 0 0 0 0 0 1.2769 4.4228 -2.2613 C 0 0 0 0 0 0 1.1636 4.7679 -3.4351 O 0 0 0 0 0 0 0.1838 3.5262 -1.6626 C 0 0 0 0 0 0 0.7790 2.2665 -1.0163 C 0 0 1 0 0 0 1.4166 1.7770 -1.7540 H 0 0 0 0 0 0 1.8429 2.7479 0.3703 S 0 0 0 0 0 0 -0.2909 1.2382 -0.6189 C 0 0 0 0 0 0 -1.4245 1.3188 -1.0875 O 0 0 0 0 0 0 0.1109 0.2677 0.2227 N 0 0 0 0 0 0 -0.6153 -0.8233 0.7748 C 0 0 0 0 0 0 -2.0267 -0.9273 0.7576 C 0 0 0 0 0 0 -2.6690 -2.0365 1.3412 C 0 0 0 0 0 0 -1.9142 -3.0623 1.9600 C 0 0 0 0 0 0 -0.5114 -2.9487 1.9829 C 0 0 0 0 0 0 0.1335 -1.8414 1.4003 C 0 0 0 0 0 0 -2.4595 -4.1790 2.5535 O 0 0 0 0 0 0 -3.8717 -4.3275 2.5288 C 0 0 0 0 0 0 7.9906 8.9451 0.9733 H 0 0 0 0 0 0 6.9274 9.8354 -0.1240 H 0 0 0 0 0 0 6.6708 9.9308 1.6177 H 0 0 0 0 0 0 5.5932 8.0574 2.8506 H 0 0 0 0 0 0 4.0969 6.1055 2.7382 H 0 0 0 0 0 0 4.7948 5.8244 -1.5217 H 0 0 0 0 0 0 6.2850 7.7826 -1.4018 H 0 0 0 0 0 0 3.5464 4.2611 1.4584 H 0 0 0 0 0 0 -0.5065 3.2548 -2.4635 H 0 0 0 0 0 0 -0.3974 4.0988 -0.9389 H 0 0 0 0 0 0 1.0819 0.3215 0.4870 H 0 0 0 0 0 0 -2.6463 -0.1661 0.3089 H 0 0 0 0 0 0 -3.7466 -2.0725 1.3011 H 0 0 0 0 0 0 0.0747 -3.7238 2.4543 H 0 0 0 0 0 0 1.2115 -1.7898 1.4369 H 0 0 0 0 0 0 -4.3673 -3.5136 3.0597 H 0 0 0 0 0 0 -4.2497 -4.3765 1.5067 H 0 0 0 0 0 0 -4.1443 -5.2586 3.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01186750 > 14_R_16_17_13_15 > -19.3296 > 9.69774e-05 > 1 > 14_R_16_17_13_15 > 14_R_16_17_13_15 > ZINC01186750-1383 $$$$ ZINC01187602 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.9750 -1.9407 -5.5246 C 0 0 0 0 0 0 -9.0202 -2.7964 -6.1080 C 0 0 0 0 0 0 -7.6471 -2.5788 -5.8807 C 0 0 0 0 0 0 -7.2234 -1.5037 -5.0746 C 0 0 0 0 0 0 -8.1827 -0.6527 -4.4842 C 0 0 0 0 0 0 -9.5560 -0.8696 -4.7113 C 0 0 0 0 0 0 -5.8825 -1.3126 -4.8619 O 0 0 0 0 0 0 -5.3419 -0.1105 -5.2391 C 0 0 0 0 0 0 -5.4573 0.3592 -6.5644 C 0 0 0 0 0 0 -4.8953 1.5984 -6.9251 C 0 0 0 0 0 0 -4.2052 2.3655 -5.9661 C 0 0 0 0 0 0 -4.0610 1.8936 -4.6439 C 0 0 0 0 0 0 -4.6443 0.6559 -4.2858 C 0 0 0 0 0 0 -3.3371 2.7253 -3.6633 C 0 0 0 0 0 0 -2.4470 2.3183 -2.8222 N 0 0 0 0 0 0 -2.0075 1.0271 -2.8738 N 0 0 0 0 0 0 -1.1258 0.4579 -2.0186 C 0 0 0 0 0 0 -0.6864 -1.1340 -2.1803 S 0 0 0 0 0 0 -0.6955 1.3328 -1.0747 N 0 0 0 0 0 0 0.2554 1.0350 -0.0019 C 0 0 2 0 0 0 1.0387 0.3712 -0.3733 H 0 0 0 0 0 0 -0.4227 0.3557 1.2064 C 0 0 0 0 0 0 0.5349 0.4220 2.4015 C 0 0 0 0 0 0 1.5111 1.9366 2.1850 S 0 0 0 0 0 0 2.9330 1.5778 2.1434 O 0 0 0 0 0 0 1.0006 2.9729 3.0900 O 0 0 0 0 0 0 0.9414 2.3112 0.5015 C 0 0 0 0 0 0 -11.0286 -2.1085 -5.6975 H 0 0 0 0 0 0 -9.3403 -3.6214 -6.7278 H 0 0 0 0 0 0 -6.9144 -3.2368 -6.3247 H 0 0 0 0 0 0 -7.8641 0.1669 -3.8572 H 0 0 0 0 0 0 -10.2877 -0.2156 -4.2595 H 0 0 0 0 0 0 -5.9847 -0.2293 -7.3018 H 0 0 0 0 0 0 -4.9934 1.9589 -7.9390 H 0 0 0 0 0 0 -3.7766 3.3146 -6.2568 H 0 0 0 0 0 0 -4.5747 0.2876 -3.2718 H 0 0 0 0 0 0 -3.5763 3.7894 -3.6618 H 0 0 0 0 0 0 -2.3779 0.4555 -3.6236 H 0 0 0 0 0 0 -1.0861 2.2618 -1.1440 H 0 0 0 0 0 0 -1.3357 0.8973 1.4577 H 0 0 0 0 0 0 -0.7134 -0.6722 0.9866 H 0 0 0 0 0 0 1.2389 -0.4094 2.3977 H 0 0 0 0 0 0 0.0332 0.4547 3.3672 H 0 0 0 0 0 0 1.8014 2.6062 -0.0982 H 0 0 0 0 0 0 0.2608 3.1555 0.5914 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01187602 > 20_R_19_27_22_21 > -35.8704 > 0.000125332 > 1 > 20_R_19_27_22_21 > 20_R_19_27_22_21 > ZINC01187602-1384 $$$$ ZINC01187604 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.1213 3.0458 -0.8911 C 0 0 0 0 0 0 -6.8621 2.8775 -1.4995 C 0 0 0 0 0 0 -5.8243 2.2274 -0.8030 C 0 0 0 0 0 0 -6.0412 1.7482 0.5072 C 0 0 0 0 0 0 -7.3046 1.9117 1.1089 C 0 0 0 0 0 0 -8.3429 2.5614 0.4129 C 0 0 0 0 0 0 -5.0461 1.1080 1.2005 O 0 0 0 0 0 0 -3.8769 1.7912 1.4165 C 0 0 0 0 0 0 -3.8727 3.0477 2.0582 C 0 0 0 0 0 0 -2.6580 3.7248 2.2748 C 0 0 0 0 0 0 -1.4438 3.1461 1.8563 C 0 0 0 0 0 0 -1.4354 1.8827 1.2195 C 0 0 0 0 0 0 -2.6597 1.2127 1.0067 C 0 0 0 0 0 0 -0.1859 1.2470 0.7736 C 0 0 0 0 0 0 0.9630 1.8044 0.9257 N 0 0 0 0 0 0 2.0439 1.1121 0.4707 N 0 0 0 0 0 0 3.3304 1.5306 0.5332 C 0 0 0 0 0 0 4.5648 0.5860 -0.0485 S 0 0 0 0 0 0 3.4404 2.7552 1.1078 N 0 0 0 0 0 0 4.6880 3.4888 1.3289 C 0 0 2 0 0 0 5.3630 3.3383 0.4840 H 0 0 0 0 0 0 5.4113 3.0338 2.6138 C 0 0 0 0 0 0 6.4745 4.0793 2.9688 C 0 0 0 0 0 0 5.8383 5.6711 2.3726 S 0 0 0 0 0 0 6.8076 6.2428 1.4315 O 0 0 0 0 0 0 5.3180 6.4389 3.5098 O 0 0 0 0 0 0 4.4312 4.9967 1.4429 C 0 0 0 0 0 0 -8.9180 3.5434 -1.4257 H 0 0 0 0 0 0 -6.6921 3.2454 -2.5010 H 0 0 0 0 0 0 -4.8607 2.0977 -1.2732 H 0 0 0 0 0 0 -7.4749 1.5377 2.1079 H 0 0 0 0 0 0 -9.3095 2.6861 0.8791 H 0 0 0 0 0 0 -4.8030 3.4924 2.3818 H 0 0 0 0 0 0 -2.6583 4.6885 2.7634 H 0 0 0 0 0 0 -0.5209 3.6800 2.0314 H 0 0 0 0 0 0 -2.6796 0.2460 0.5246 H 0 0 0 0 0 0 -0.2601 0.2669 0.2984 H 0 0 0 0 0 0 1.8628 0.2087 0.0525 H 0 0 0 0 0 0 2.5669 3.1673 1.4031 H 0 0 0 0 0 0 4.6906 2.9750 3.4306 H 0 0 0 0 0 0 5.8502 2.0413 2.5053 H 0 0 0 0 0 0 7.4093 3.8962 2.4401 H 0 0 0 0 0 0 6.6814 4.1535 4.0352 H 0 0 0 0 0 0 4.3789 5.5012 0.4790 H 0 0 0 0 0 0 3.5416 5.2369 2.0216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01187604 > 20_R_19_27_22_21 > -40.5383 > 0.000136541 > 1 > 20_R_19_27_22_21 > 20_R_19_27_22_21 > ZINC01187604-1385 $$$$ ZINC01189372 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4604 -0.4136 -1.6999 C 0 0 0 0 0 0 3.3622 -0.2357 -0.6354 C 0 0 0 0 0 0 3.1473 -0.9046 0.5840 C 0 0 0 0 0 0 2.0346 -1.7537 0.7516 C 0 0 0 0 0 0 1.1192 -1.9360 -0.3188 C 0 0 0 0 0 0 1.3465 -1.2602 -1.5416 C 0 0 0 0 0 0 -0.0688 -2.8470 -0.1987 C 0 0 0 0 0 0 0.0564 -4.0074 0.1858 O 0 0 0 0 0 0 -1.2329 -2.2685 -0.5434 N 0 0 0 0 0 0 -2.5449 -2.8145 -0.5569 C 0 0 0 0 0 0 -3.6220 -1.9010 -0.6022 C 0 0 0 0 0 0 -4.9522 -2.3645 -0.6285 C 0 0 0 0 0 0 -5.2093 -3.7479 -0.6113 C 0 0 0 0 0 0 -4.1474 -4.6700 -0.5832 C 0 0 0 0 0 0 -2.8171 -4.2062 -0.5602 C 0 0 0 0 0 0 -6.8979 -4.3523 -0.6312 S 0 0 0 0 0 0 -7.8103 -3.2379 -0.9279 O 0 0 0 0 0 0 -6.9503 -5.5849 -1.4308 O 0 0 0 0 0 0 -7.1744 -4.8319 0.9851 N 0 0 0 0 0 0 -7.0602 -4.0129 2.1022 C 0 0 0 0 0 0 -6.4956 -2.9216 2.0768 O 0 0 0 0 0 0 -7.7009 -4.5722 3.3827 C 0 0 0 0 0 0 -9.2428 -4.5563 3.2842 C 0 0 0 0 0 0 -9.8973 -5.1236 4.5561 C 0 0 0 0 0 0 -9.4206 -4.3749 5.8106 C 0 0 0 0 0 0 -7.8878 -4.3903 5.9199 C 0 0 0 0 0 0 -7.2354 -3.8184 4.6495 C 0 0 0 0 0 0 1.8189 -2.5038 2.2960 Cl 0 0 0 0 0 0 2.6285 0.0925 -2.6403 H 0 0 0 0 0 0 4.2201 0.4107 -0.7530 H 0 0 0 0 0 0 3.8387 -0.7652 1.4024 H 0 0 0 0 0 0 0.6743 -1.4049 -2.3757 H 0 0 0 0 0 0 -1.1586 -1.2875 -0.7580 H 0 0 0 0 0 0 -3.4431 -0.8356 -0.6040 H 0 0 0 0 0 0 -5.7790 -1.6689 -0.6437 H 0 0 0 0 0 0 -4.3599 -5.7291 -0.5839 H 0 0 0 0 0 0 -2.0244 -4.9395 -0.5498 H 0 0 0 0 0 0 -7.6878 -5.7061 1.0208 H 0 0 0 0 0 0 -7.3704 -5.6076 3.4755 H 0 0 0 0 0 0 -9.5883 -3.5331 3.1241 H 0 0 0 0 0 0 -9.5798 -5.1280 2.4185 H 0 0 0 0 0 0 -9.6605 -6.1843 4.6509 H 0 0 0 0 0 0 -10.9833 -5.0579 4.4762 H 0 0 0 0 0 0 -9.8619 -4.8225 6.7021 H 0 0 0 0 0 0 -9.7747 -3.3433 5.7784 H 0 0 0 0 0 0 -7.5408 -5.4113 6.0851 H 0 0 0 0 0 0 -7.5719 -3.8142 6.7907 H 0 0 0 0 0 0 -6.1490 -3.8691 4.7382 H 0 0 0 0 0 0 -7.4832 -2.7588 4.5632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01189372 > -4.35684 > 8.72019e-05 > 1 > ZINC01189372-1386 $$$$ ZINC01191256 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.4325 -2.4134 0.7151 C 0 0 0 0 0 0 3.0035 -1.0074 0.5244 C 0 0 0 0 0 0 2.0331 -0.2185 -0.1485 O 0 0 0 0 0 0 2.3368 1.1039 -0.4006 C 0 0 0 0 0 0 3.5651 1.7245 -0.0680 C 0 0 0 0 0 0 3.7866 3.0892 -0.3566 C 0 0 0 0 0 0 2.7673 3.8417 -0.9762 C 0 0 0 0 0 0 1.5453 3.2323 -1.3178 C 0 0 0 0 0 0 1.3383 1.8718 -1.0293 C 0 0 0 0 0 0 0.1613 1.2685 -1.3475 O 0 0 0 0 0 0 5.0882 3.7539 0.0406 C 0 0 1 0 0 0 5.2110 4.7000 -0.4911 H 0 0 0 0 0 0 5.0747 4.0752 1.4633 N 0 0 0 0 0 0 5.3669 3.1388 2.3840 C 0 0 0 0 0 0 4.3686 2.7490 3.2986 C 0 0 0 0 0 0 4.6543 1.7994 4.2963 C 0 0 0 0 0 0 5.9431 1.2425 4.3842 C 0 0 0 0 0 0 6.9397 1.6294 3.4674 C 0 0 0 0 0 0 6.6656 2.5751 2.4526 C 0 0 0 0 0 0 7.6922 2.9449 1.4593 C 0 0 0 0 0 0 7.3815 3.1371 0.0925 C 0 0 0 0 0 0 8.3364 3.4370 -0.8096 N 0 0 0 0 0 0 9.5612 3.5572 -0.3001 C 0 0 0 0 0 0 9.9229 3.4097 0.9849 N 0 0 0 0 0 0 8.9741 3.0929 1.8807 N 0 0 0 0 0 0 10.8344 3.9781 -1.4770 S 0 0 0 0 0 0 12.3434 3.9531 -0.4636 C 0 0 0 0 0 0 13.5854 4.2723 -1.3031 C 0 0 0 0 0 0 6.1218 2.9230 -0.4096 O 0 0 0 0 0 0 2.1978 -2.8727 -0.2453 H 0 0 0 0 0 0 3.1458 -3.0575 1.2294 H 0 0 0 0 0 0 1.5175 -2.3861 1.3071 H 0 0 0 0 0 0 3.9230 -1.0610 -0.0608 H 0 0 0 0 0 0 3.2414 -0.5729 1.4970 H 0 0 0 0 0 0 4.3571 1.1777 0.4189 H 0 0 0 0 0 0 2.9171 4.8895 -1.1900 H 0 0 0 0 0 0 0.7648 3.8061 -1.7955 H 0 0 0 0 0 0 0.2200 0.3610 -1.0801 H 0 0 0 0 0 0 5.5107 4.9626 1.6734 H 0 0 0 0 0 0 3.3783 3.1778 3.2358 H 0 0 0 0 0 0 3.8854 1.5031 4.9952 H 0 0 0 0 0 0 6.1675 0.5154 5.1518 H 0 0 0 0 0 0 7.9234 1.1870 3.5375 H 0 0 0 0 0 0 12.2432 4.6789 0.3443 H 0 0 0 0 0 0 12.4466 2.9697 -0.0030 H 0 0 0 0 0 0 14.4859 4.2549 -0.6887 H 0 0 0 0 0 0 13.7151 3.5451 -2.1051 H 0 0 0 0 0 0 13.5100 5.2611 -1.7563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01191256 > 11_S_29_13_6_12 > 17.9056 > 0.000170754 > 1 > 11_S_29_13_6_12 > 11_S_29_13_6_12 > ZINC01191256-1387 $$$$ ZINC01192507 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2372 -1.1191 0.2438 C 0 0 0 0 0 0 2.3014 -0.0590 0.3847 O 0 0 0 0 0 0 2.7363 1.2330 0.1551 C 0 0 0 0 0 0 4.0626 1.5670 -0.2098 C 0 0 0 0 0 0 4.4338 2.9142 -0.4312 C 0 0 0 0 0 0 3.4791 3.9427 -0.2867 C 0 0 0 0 0 0 2.1529 3.6086 0.0782 C 0 0 0 0 0 0 1.7816 2.2615 0.2996 C 0 0 0 0 0 0 0.4766 1.8363 0.6672 N 0 0 0 0 0 0 -0.6514 2.5320 0.8888 C 0 0 0 0 0 0 -0.7315 3.7587 0.8581 O 0 0 0 0 0 0 -1.8492 1.7393 1.2486 C 0 0 0 0 0 0 -3.0417 2.1484 1.7885 C 0 0 0 0 0 0 -3.9705 1.0820 1.9804 C 0 0 0 0 0 0 -3.4781 -0.1318 1.5759 C 0 0 0 0 0 0 -1.8592 0.0127 0.9443 S 0 0 0 0 0 0 3.9141 5.2346 -0.5163 O 0 0 0 0 0 0 2.9783 6.2947 -0.3753 C 0 0 0 0 0 0 5.7389 3.3393 -0.7988 N 0 0 0 0 0 0 6.8668 2.6436 -1.0204 C 0 0 0 0 0 0 6.9469 1.4169 -0.9898 O 0 0 0 0 0 0 8.0646 3.4363 -1.3802 C 0 0 0 0 0 0 9.2570 3.0273 -1.9203 C 0 0 0 0 0 0 10.1859 4.0937 -2.1120 C 0 0 0 0 0 0 9.6935 5.3074 -1.7072 C 0 0 0 0 0 0 8.0747 5.1628 -1.0756 S 0 0 0 0 0 0 4.0650 -1.0173 0.9471 H 0 0 0 0 0 0 2.7421 -2.0669 0.4544 H 0 0 0 0 0 0 3.6305 -1.1724 -0.7724 H 0 0 0 0 0 0 4.7958 0.7874 -0.3193 H 0 0 0 0 0 0 1.4196 4.3883 0.1877 H 0 0 0 0 0 0 0.3952 0.8348 0.7647 H 0 0 0 0 0 0 -3.2666 3.1735 2.0466 H 0 0 0 0 0 0 -4.9534 1.2443 2.3997 H 0 0 0 0 0 0 -3.9643 -1.0969 1.6039 H 0 0 0 0 0 0 2.1504 6.1930 -1.0786 H 0 0 0 0 0 0 2.5849 6.3480 0.6410 H 0 0 0 0 0 0 3.4733 7.2426 -0.5858 H 0 0 0 0 0 0 5.8202 4.3408 -0.8962 H 0 0 0 0 0 0 9.4820 2.0022 -2.1785 H 0 0 0 0 0 0 11.1688 3.9314 -2.5314 H 0 0 0 0 0 0 10.1798 6.2726 -1.7351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC01192507 > 10.8916 > 4.88061e-05 > 1 > ZINC01192507-1388 $$$$ ZINC01192800 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.4111 -2.0726 2.5981 C 0 0 0 0 0 0 2.8405 -2.0386 1.2986 O 0 0 0 0 0 0 1.5609 -1.5445 1.1637 C 0 0 0 0 0 0 0.7996 -1.0069 2.2278 C 0 0 0 0 0 0 -0.4992 -0.5217 1.9908 C 0 0 0 0 0 0 -1.0646 -0.5657 0.6997 C 0 0 0 0 0 0 -0.3118 -1.0925 -0.3779 C 0 0 0 0 0 0 0.9967 -1.5779 -0.1265 C 0 0 0 0 0 0 -0.8806 -1.0895 -1.6360 O 0 0 0 0 0 0 -0.3370 -1.9734 -2.6054 C 0 0 0 0 0 0 -2.4315 -0.0636 0.5133 C 0 0 0 0 0 0 -3.6058 -0.7246 0.0152 C 0 0 0 0 0 0 -4.5688 0.2463 0.0544 C 0 0 0 0 0 0 -3.9872 1.3758 0.5754 N 0 0 0 0 0 0 -4.4483 2.2625 0.7344 H 0 0 0 0 0 0 -2.6904 1.1925 0.8724 N 0 0 0 0 0 0 -3.8156 -2.1031 -0.4405 C 0 0 0 0 0 0 -2.9139 -3.0098 -0.3311 N 0 0 0 0 0 0 -3.2104 -4.2454 -0.7965 N 0 0 0 0 0 0 -2.3256 -5.2498 -0.8829 C 0 0 0 0 0 0 -1.1287 -5.1402 -0.6218 O 0 0 0 0 0 0 -2.8763 -6.5370 -1.4295 C 0 0 0 0 0 0 -4.1864 -6.9686 -1.1104 C 0 0 0 0 0 0 -4.6778 -8.1870 -1.6213 C 0 0 0 0 0 0 -3.8640 -8.9877 -2.4447 C 0 0 0 0 0 0 -2.5547 -8.5743 -2.7525 C 0 0 0 0 0 0 -2.0615 -7.3569 -2.2419 C 0 0 0 0 0 0 -4.5326 -10.6296 -3.1336 Br 0 0 0 0 0 0 3.5198 -1.0690 3.0114 H 0 0 0 0 0 0 2.8162 -2.6828 3.2789 H 0 0 0 0 0 0 4.4055 -2.5153 2.5425 H 0 0 0 0 0 0 1.1871 -0.9525 3.2330 H 0 0 0 0 0 0 -1.0759 -0.1101 2.8060 H 0 0 0 0 0 0 1.6024 -1.9830 -0.9213 H 0 0 0 0 0 0 0.6343 -1.6259 -2.9586 H 0 0 0 0 0 0 -0.2382 -2.9873 -2.2145 H 0 0 0 0 0 0 -1.0046 -2.0169 -3.4654 H 0 0 0 0 0 0 -5.6107 0.2220 -0.2296 H 0 0 0 0 0 0 -4.7839 -2.3419 -0.8825 H 0 0 0 0 0 0 -4.1527 -4.3921 -1.1182 H 0 0 0 0 0 0 -4.8183 -6.3816 -0.4599 H 0 0 0 0 0 0 -5.6770 -8.5166 -1.3770 H 0 0 0 0 0 0 -1.9277 -9.1945 -3.3763 H 0 0 0 0 0 0 -1.0508 -7.0487 -2.4732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01192800 > 37.0263 > 9.06776e-05 > 1 > ZINC01192800-1389 $$$$ ZINC01192800 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.1119 -3.1245 1.7961 C 0 0 0 0 0 0 2.8655 -1.9876 0.9809 O 0 0 0 0 0 0 1.5563 -1.6105 0.7768 C 0 0 0 0 0 0 0.4495 -2.1944 1.4331 C 0 0 0 0 0 0 -0.8521 -1.7415 1.1576 C 0 0 0 0 0 0 -1.0890 -0.7206 0.2132 C 0 0 0 0 0 0 0.0160 -0.1151 -0.4384 C 0 0 0 0 0 0 1.3268 -0.5703 -0.1434 C 0 0 0 0 0 0 -0.2419 0.9032 -1.3356 O 0 0 0 0 0 0 0.8326 1.4107 -2.1141 C 0 0 0 0 0 0 -2.4644 -0.2912 -0.0593 C 0 0 0 0 0 0 -3.6246 -0.9623 -0.3734 C 0 0 0 0 0 0 -4.5912 0.0823 -0.4811 C 0 0 0 0 0 0 -4.0913 1.2880 -0.2658 N 0 0 0 0 0 0 -2.1215 1.7870 0.1468 H 0 0 0 0 0 0 -2.7915 1.0455 -0.0146 N 0 0 0 0 0 0 -3.8890 -2.3890 -0.5896 C 0 0 0 0 0 0 -2.9797 -3.2833 -0.4480 N 0 0 0 0 0 0 -3.3196 -4.5732 -0.6727 N 0 0 0 0 0 0 -2.4958 -5.6104 -0.4594 C 0 0 0 0 0 0 -1.3345 -5.4975 -0.0680 O 0 0 0 0 0 0 -3.0636 -6.9593 -0.8011 C 0 0 0 0 0 0 -4.4250 -7.2652 -0.5613 C 0 0 0 0 0 0 -4.9323 -8.5427 -0.8738 C 0 0 0 0 0 0 -4.0849 -9.5263 -1.4177 C 0 0 0 0 0 0 -2.7269 -9.2356 -1.6437 C 0 0 0 0 0 0 -2.2178 -7.9593 -1.3311 C 0 0 0 0 0 0 -4.7745 -11.2480 -1.8387 Br 0 0 0 0 0 0 2.8002 -2.9503 2.8267 H 0 0 0 0 0 0 2.6055 -4.0105 1.4099 H 0 0 0 0 0 0 4.1812 -3.3349 1.8068 H 0 0 0 0 0 0 0.5673 -2.9948 2.1475 H 0 0 0 0 0 0 -1.6850 -2.2026 1.6673 H 0 0 0 0 0 0 2.1928 -0.1381 -0.6192 H 0 0 0 0 0 0 1.5756 1.9099 -1.4909 H 0 0 0 0 0 0 1.3152 0.6218 -2.6930 H 0 0 0 0 0 0 0.4479 2.1470 -2.8197 H 0 0 0 0 0 0 -5.6421 -0.0002 -0.7188 H 0 0 0 0 0 0 -4.9023 -2.6724 -0.8782 H 0 0 0 0 0 0 -4.2455 -4.7419 -1.0309 H 0 0 0 0 0 0 -5.0874 -6.5336 -0.1223 H 0 0 0 0 0 0 -5.9710 -8.7763 -0.6904 H 0 0 0 0 0 0 -2.0757 -9.9941 -2.0529 H 0 0 0 0 0 0 -1.1711 -7.7439 -1.4986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01192800 > 30.1443 > 0.000107298 > 1 > ZINC01192800-1390 $$$$ ZINC01193641 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.7449 4.1607 1.9415 C 0 0 0 0 0 0 -1.8715 5.2161 1.2512 C 0 0 0 0 0 0 -1.0796 4.6421 0.1734 N 0 0 0 0 0 0 0.1951 4.0990 0.2887 C 0 0 0 0 0 0 1.0833 3.9202 1.3666 C 0 0 0 0 0 0 2.3357 3.3178 1.1313 C 0 0 0 0 0 0 2.6876 2.9017 -0.1701 C 0 0 0 0 0 0 1.7908 3.0834 -1.2448 C 0 0 0 0 0 0 0.5322 3.6838 -1.0310 C 0 0 0 0 0 0 -0.4892 3.9561 -1.9174 N 0 0 0 0 0 0 -1.4085 4.5203 -1.1363 C 0 0 0 0 0 0 -2.9723 5.0708 -1.7423 S 0 0 0 0 0 0 -2.7302 4.7501 -3.5245 C 0 0 0 0 0 0 -3.9220 5.1343 -4.3988 C 0 0 0 0 0 0 -3.7895 5.2478 -5.6149 O 0 0 0 0 0 0 -5.0997 5.3203 -3.7941 N 0 0 0 0 0 0 -6.2490 5.6154 -4.5535 N 0 0 0 0 0 0 -7.3335 6.3141 -4.1525 C 0 0 0 0 0 0 -8.6854 6.3878 -5.1136 S 0 0 0 0 0 0 -7.1198 6.9183 -2.9522 N 0 0 0 0 0 0 -8.0243 7.6583 -2.1454 C 0 0 0 0 0 0 -7.5641 8.8562 -1.5592 C 0 0 0 0 0 0 -8.4046 9.6002 -0.7082 C 0 0 0 0 0 0 -9.7055 9.1422 -0.4249 C 0 0 0 0 0 0 -10.1630 7.9358 -0.9886 C 0 0 0 0 0 0 -9.3233 7.1910 -1.8392 C 0 0 0 0 0 0 -3.3213 4.6046 2.7537 H 0 0 0 0 0 0 -2.1379 3.3600 2.3657 H 0 0 0 0 0 0 -3.4511 3.7113 1.2426 H 0 0 0 0 0 0 -2.4863 6.0272 0.8597 H 0 0 0 0 0 0 -1.1948 5.6726 1.9744 H 0 0 0 0 0 0 0.8070 4.2385 2.3601 H 0 0 0 0 0 0 3.0300 3.1728 1.9489 H 0 0 0 0 0 0 3.6502 2.4400 -0.3451 H 0 0 0 0 0 0 2.0581 2.7650 -2.2408 H 0 0 0 0 0 0 -1.8558 5.3017 -3.8718 H 0 0 0 0 0 0 -2.5224 3.6908 -3.6781 H 0 0 0 0 0 0 -5.2870 5.1453 -2.8170 H 0 0 0 0 0 0 -6.1861 5.2113 -5.4815 H 0 0 0 0 0 0 -6.1558 6.9665 -2.6670 H 0 0 0 0 0 0 -6.5691 9.2211 -1.7683 H 0 0 0 0 0 0 -8.0519 10.5243 -0.2738 H 0 0 0 0 0 0 -10.3520 9.7142 0.2252 H 0 0 0 0 0 0 -11.1591 7.5792 -0.7702 H 0 0 0 0 0 0 -9.6859 6.2622 -2.2556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01193641 > -20.6984 > 0.000126104 > 1 > ZINC01193641-1391 $$$$ ZINC01196156 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0541 -2.2548 1.2092 C 0 0 0 0 0 0 0.2048 -2.8844 -0.0439 C 0 0 0 0 0 0 0.2624 -2.1137 -1.2305 C 0 0 0 0 0 0 0.1820 -0.7071 -1.1445 C 0 0 0 0 0 0 0.0463 -0.0824 0.1091 C 0 0 0 0 0 0 -0.0251 -0.8500 1.2875 C 0 0 0 0 0 0 -0.0170 1.7060 0.2002 S 0 0 0 0 0 0 -0.6457 2.2246 -1.0228 O 0 0 0 0 0 0 -0.5137 2.0835 1.5306 O 0 0 0 0 0 0 1.6431 2.1477 0.1569 N 0 0 2 0 0 0 2.4340 1.9725 -1.0628 C 0 0 0 0 0 0 3.4337 0.8114 -0.8971 C 0 0 0 0 0 0 4.2962 0.6467 -2.1579 C 0 0 0 0 0 0 5.0242 1.9549 -2.5101 C 0 0 0 0 0 0 4.0332 3.1216 -2.6598 C 0 0 0 0 0 0 3.1623 3.2841 -1.4031 C 0 0 0 0 0 0 0.4647 -2.7588 -2.5687 C 0 0 0 0 0 0 1.1576 -2.2057 -3.4196 O 0 0 0 0 0 0 -0.2197 -3.9009 -2.7476 N 0 0 0 0 0 0 -0.2434 -4.7699 -3.8719 C 0 0 0 0 0 0 -1.3066 -5.6958 -3.9525 C 0 0 0 0 0 0 -1.3864 -6.6001 -5.0294 C 0 0 0 0 0 0 -0.3996 -6.5922 -6.0318 C 0 0 0 0 0 0 0.6694 -5.6814 -5.9554 C 0 0 0 0 0 0 0.7523 -4.7756 -4.8799 C 0 0 0 0 0 0 -0.5082 -7.8161 -7.4833 Br 0 0 0 0 0 0 0.0103 -2.8468 2.1126 H 0 0 0 0 0 0 0.2949 -3.9611 -0.0818 H 0 0 0 0 0 0 0.2366 -0.0987 -2.0370 H 0 0 0 0 0 0 -0.1349 -0.3562 2.2426 H 0 0 0 0 0 0 2.1194 1.9145 1.0249 H 0 0 0 0 0 0 1.7587 1.7442 -1.8895 H 0 0 0 0 0 0 4.0830 0.9951 -0.0400 H 0 0 0 0 0 0 2.9112 -0.1236 -0.6946 H 0 0 0 0 0 0 3.6646 0.3402 -2.9937 H 0 0 0 0 0 0 5.0206 -0.1553 -2.0118 H 0 0 0 0 0 0 5.5911 1.8282 -3.4333 H 0 0 0 0 0 0 5.7522 2.1906 -1.7324 H 0 0 0 0 0 0 3.3921 2.9478 -3.5253 H 0 0 0 0 0 0 4.5736 4.0476 -2.8593 H 0 0 0 0 0 0 2.4356 4.0829 -1.5605 H 0 0 0 0 0 0 3.7869 3.5959 -0.5649 H 0 0 0 0 0 0 -0.8369 -4.1382 -1.9884 H 0 0 0 0 0 0 -2.0765 -5.7186 -3.1951 H 0 0 0 0 0 0 -2.2047 -7.3023 -5.0904 H 0 0 0 0 0 0 1.4287 -5.6793 -6.7234 H 0 0 0 0 0 0 1.5936 -4.0992 -4.8499 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01196156 > -5.30705 > 0.000109661 > 1 > 10_S_7_11_31 > 10_S_7_11_31 > ZINC01196156-1392 $$$$ ZINC01196750 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0512 -2.2539 1.2096 C 0 0 0 0 0 0 0.2019 -2.8837 -0.0435 C 0 0 0 0 0 0 0.2603 -2.1132 -1.2301 C 0 0 0 0 0 0 0.1807 -0.7065 -1.1442 C 0 0 0 0 0 0 0.0451 -0.0816 0.1093 C 0 0 0 0 0 0 -0.0271 -0.8491 1.2877 C 0 0 0 0 0 0 -0.0168 1.7069 0.2004 S 0 0 0 0 0 0 -0.6456 2.2260 -1.0223 O 0 0 0 0 0 0 -0.5125 2.0848 1.5310 O 0 0 0 0 0 0 1.6437 2.1473 0.1564 N 0 0 2 0 0 0 2.4339 1.9715 -1.0638 C 0 0 0 0 0 0 3.4329 0.8098 -0.8986 C 0 0 0 0 0 0 4.2946 0.6444 -2.1599 C 0 0 0 0 0 0 5.0232 1.9522 -2.5125 C 0 0 0 0 0 0 4.0328 3.1195 -2.6618 C 0 0 0 0 0 0 3.1628 3.2826 -1.4046 C 0 0 0 0 0 0 0.4628 -2.7584 -2.5682 C 0 0 0 0 0 0 1.1562 -2.2055 -3.4188 O 0 0 0 0 0 0 -0.2221 -3.9003 -2.7470 N 0 0 0 0 0 0 -0.2457 -4.7701 -3.8707 C 0 0 0 0 0 0 -1.3076 -5.6976 -3.9493 C 0 0 0 0 0 0 -1.3876 -6.6030 -5.0252 C 0 0 0 0 0 0 -0.4021 -6.5947 -6.0292 C 0 0 0 0 0 0 0.6657 -5.6820 -5.9547 C 0 0 0 0 0 0 0.7486 -4.7751 -4.8800 C 0 0 0 0 0 0 -0.5006 -7.7053 -7.3444 Cl 0 0 0 0 0 0 0.0068 -2.8459 2.1129 H 0 0 0 0 0 0 0.2913 -3.9605 -0.0814 H 0 0 0 0 0 0 0.2358 -0.0982 -2.0367 H 0 0 0 0 0 0 -0.1368 -0.3552 2.2428 H 0 0 0 0 0 0 2.1202 1.9133 1.0240 H 0 0 0 0 0 0 1.7580 1.7435 -1.8901 H 0 0 0 0 0 0 4.0828 0.9932 -0.0418 H 0 0 0 0 0 0 2.9100 -0.1249 -0.6957 H 0 0 0 0 0 0 3.6623 0.3383 -2.9952 H 0 0 0 0 0 0 5.0185 -0.1580 -2.0141 H 0 0 0 0 0 0 5.5895 1.8250 -3.4361 H 0 0 0 0 0 0 5.7517 2.1875 -1.7354 H 0 0 0 0 0 0 3.3911 2.9460 -3.5269 H 0 0 0 0 0 0 4.5736 4.0451 -2.8617 H 0 0 0 0 0 0 2.4365 4.0818 -1.5617 H 0 0 0 0 0 0 3.7880 3.5940 -0.5667 H 0 0 0 0 0 0 -0.8394 -4.1374 -1.9880 H 0 0 0 0 0 0 -2.0765 -5.7209 -3.1909 H 0 0 0 0 0 0 -2.2055 -7.3060 -5.0835 H 0 0 0 0 0 0 1.4246 -5.6784 -6.7232 H 0 0 0 0 0 0 1.5888 -4.0974 -4.8518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01196750 > -5.12783 > 6.41665e-05 > 1 > 10_S_7_11_31 > 10_S_7_11_31 > ZINC01196750-1393 $$$$ ZINC01196760 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8787 -5.4895 3.0046 C 0 0 0 0 0 0 0.9272 -6.5101 2.4025 C 0 0 0 0 0 0 1.0238 -7.8582 2.8086 C 0 0 0 0 0 0 0.1607 -8.8289 2.2688 C 0 0 0 0 0 0 -0.8082 -8.4548 1.3212 C 0 0 0 0 0 0 -0.9127 -7.1127 0.9110 C 0 0 0 0 0 0 -0.0414 -6.1290 1.4398 C 0 0 0 0 0 0 -0.1198 -4.7558 1.0776 N 0 0 0 0 0 0 -0.6892 -4.1812 0.0054 C 0 0 0 0 0 0 -1.1904 -4.7837 -0.9411 O 0 0 0 0 0 0 -0.5857 -2.6850 -0.0174 C 0 0 0 0 0 0 -0.7553 -1.9225 1.1605 C 0 0 0 0 0 0 -0.6885 -0.5166 1.1140 C 0 0 0 0 0 0 -0.4602 0.1529 -0.1079 C 0 0 0 0 0 0 -0.2936 -0.6112 -1.2936 C 0 0 0 0 0 0 -0.3625 -2.0185 -1.2406 C 0 0 0 0 0 0 -0.0059 0.1504 -2.9089 S 0 0 0 0 0 0 0.9013 1.2995 -2.7650 O 0 0 0 0 0 0 0.2689 -0.8837 -3.9178 O 0 0 0 0 0 0 -1.5166 0.8503 -3.3671 N 0 0 0 0 0 0 -2.7471 0.3181 -3.3933 C 0 0 0 0 0 0 -3.7388 0.9332 -4.1817 C 0 0 0 0 0 0 -5.0317 0.3769 -4.2009 C 0 0 0 0 0 0 -5.2906 -0.7667 -3.4273 C 0 0 0 0 0 0 -4.2384 -1.3052 -2.6655 C 0 0 0 0 0 0 -3.0011 -0.7683 -2.6411 N 0 0 0 0 0 0 -6.8589 -1.4849 -3.4122 Cl 0 0 0 0 0 0 -0.4129 1.6715 -0.1086 C 0 0 0 0 0 0 1.3269 -4.7405 3.5728 H 0 0 0 0 0 0 2.5921 -5.9619 3.6804 H 0 0 0 0 0 0 2.4479 -4.9888 2.2206 H 0 0 0 0 0 0 1.7630 -8.1583 3.5372 H 0 0 0 0 0 0 0.2405 -9.8598 2.5824 H 0 0 0 0 0 0 -1.4756 -9.1965 0.9071 H 0 0 0 0 0 0 -1.6769 -6.8612 0.1907 H 0 0 0 0 0 0 0.3632 -4.1162 1.6845 H 0 0 0 0 0 0 -0.9609 -2.4067 2.1047 H 0 0 0 0 0 0 -0.8270 0.0483 2.0250 H 0 0 0 0 0 0 -0.2574 -2.5887 -2.1533 H 0 0 0 0 0 0 -1.3864 1.6672 -3.9348 H 0 0 0 0 0 0 -3.5252 1.8100 -4.7743 H 0 0 0 0 0 0 -5.8129 0.8212 -4.7996 H 0 0 0 0 0 0 -4.3928 -2.1815 -2.0533 H 0 0 0 0 0 0 0.6073 2.0200 -0.2723 H 0 0 0 0 0 0 -1.0499 2.0824 -0.8914 H 0 0 0 0 0 0 -0.7566 2.0812 0.8412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01196760 > -35.3156 > 0.000112375 > 1 > ZINC01196760-1394 $$$$ ZINC01196859 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.3901 -0.1450 -3.5425 C 0 0 0 0 0 0 6.7376 -0.7500 -2.1816 C 0 0 0 0 0 0 7.7051 -1.7979 -2.1330 C 0 0 0 0 0 0 8.5228 -2.4822 -3.1377 C 0 0 0 0 0 0 9.3299 -3.4485 -2.5677 C 0 0 0 0 0 0 9.1288 -3.6179 -0.8473 S 0 0 0 0 0 0 7.9505 -2.3239 -0.8236 C 0 0 0 0 0 0 7.3788 -1.9243 0.3457 N 0 0 0 0 0 0 6.4949 -0.9126 0.2499 C 0 0 0 0 0 0 6.1178 -0.3001 -0.9762 C 0 0 0 0 0 0 5.1137 0.8193 -0.9839 C 0 0 0 0 0 0 5.4503 1.9508 -1.3232 O 0 0 0 0 0 0 3.8708 0.4416 -0.6429 N 0 0 0 0 0 0 2.6901 1.2224 -0.5151 C 0 0 0 0 0 0 1.4619 0.5288 -0.4518 C 0 0 0 0 0 0 0.2495 1.2307 -0.3080 C 0 0 0 0 0 0 0.2542 2.6351 -0.2192 C 0 0 0 0 0 0 1.4737 3.3354 -0.2711 C 0 0 0 0 0 0 2.6874 2.6354 -0.4148 C 0 0 0 0 0 0 5.9449 -0.4600 1.5958 C 0 0 0 0 0 0 10.2836 -4.3717 -3.1923 C 0 0 0 0 0 0 9.9315 -5.0828 -4.1350 O 0 0 0 0 0 0 11.6794 -4.4146 -2.6579 C 0 0 0 0 0 0 12.2655 -3.3015 -2.0065 C 0 0 0 0 0 0 13.5880 -3.3710 -1.5236 C 0 0 0 0 0 0 14.3410 -4.5471 -1.6932 C 0 0 0 0 0 0 13.7734 -5.6540 -2.3502 C 0 0 0 0 0 0 12.4511 -5.5869 -2.8336 C 0 0 0 0 0 0 15.6104 -4.6119 -1.2291 F 0 0 0 0 0 0 8.4710 -2.1501 -4.5090 N 0 0 0 0 0 0 7.2702 0.3423 -3.9635 H 0 0 0 0 0 0 6.0682 -0.9305 -4.2258 H 0 0 0 0 0 0 5.5915 0.5938 -3.5312 H 0 0 0 0 0 0 3.7613 -0.5484 -0.4973 H 0 0 0 0 0 0 1.4353 -0.5491 -0.5186 H 0 0 0 0 0 0 -0.6857 0.6913 -0.2660 H 0 0 0 0 0 0 -0.6755 3.1750 -0.1093 H 0 0 0 0 0 0 1.4816 4.4134 -0.1988 H 0 0 0 0 0 0 3.6030 3.2072 -0.4394 H 0 0 0 0 0 0 4.8995 -0.7474 1.7041 H 0 0 0 0 0 0 6.4976 -0.9085 2.4228 H 0 0 0 0 0 0 6.0238 0.6223 1.7048 H 0 0 0 0 0 0 11.7106 -2.3830 -1.8767 H 0 0 0 0 0 0 14.0311 -2.5214 -1.0250 H 0 0 0 0 0 0 14.3570 -6.5529 -2.4836 H 0 0 0 0 0 0 12.0278 -6.4429 -3.3413 H 0 0 0 0 0 0 7.7697 -1.5129 -4.8600 H 0 0 0 0 0 0 8.8501 -2.7868 -5.2013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01196859 > 78.096 > 6.91454e-05 > 1 > ZINC01196859-1395 $$$$ ZINC01197021 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.4325 1.1944 -1.1967 C 0 0 0 0 0 0 -0.1268 -0.1220 -1.5889 C 0 0 0 0 0 0 1.1943 -0.5994 -1.4887 C 0 0 0 0 0 0 2.2215 0.2304 -0.9886 C 0 0 0 0 0 0 1.9080 1.5579 -0.6062 C 0 0 0 0 0 0 0.5861 2.0333 -0.7077 C 0 0 0 0 0 0 3.5313 -0.3194 -0.9339 N 0 0 0 0 0 0 4.6047 0.1022 -0.2414 C 0 0 0 0 0 0 4.6271 1.0714 0.5120 O 0 0 0 0 0 0 5.8296 -0.7473 -0.4246 C 0 0 0 0 0 0 5.7311 -2.1441 -0.2309 C 0 0 0 0 0 0 6.8644 -2.9733 -0.3520 C 0 0 0 0 0 0 8.1243 -2.4093 -0.6609 C 0 0 0 0 0 0 8.2241 -1.0184 -0.8571 C 0 0 0 0 0 0 7.0935 -0.1847 -0.7429 C 0 0 0 0 0 0 7.3087 1.5061 -1.0367 Cl 0 0 0 0 0 0 9.5628 -3.3609 -0.7860 Cl 0 0 0 0 0 0 6.6434 -4.7392 -0.0824 S 0 0 0 0 0 0 5.2718 -4.9749 0.3927 O 0 0 0 0 0 0 7.1542 -5.4492 -1.2618 O 0 0 0 0 0 0 7.7039 -5.1019 1.2208 N 0 0 2 0 0 0 7.4251 -4.6293 2.5783 C 0 0 0 0 0 0 8.2667 -3.3789 2.9038 C 0 0 0 0 0 0 8.0448 -2.9205 4.3539 C 0 0 0 0 0 0 8.3291 -4.0556 5.3506 C 0 0 0 0 0 0 7.4866 -5.3000 5.0275 C 0 0 0 0 0 0 7.7085 -5.7638 3.5792 C 0 0 0 0 0 0 -1.4460 1.5618 -1.2731 H 0 0 0 0 0 0 -0.9073 -0.7665 -1.9670 H 0 0 0 0 0 0 1.4051 -1.6138 -1.7947 H 0 0 0 0 0 0 2.6639 2.2360 -0.2389 H 0 0 0 0 0 0 0.3562 3.0464 -0.4110 H 0 0 0 0 0 0 3.6678 -1.1634 -1.4649 H 0 0 0 0 0 0 4.7830 -2.5901 0.0346 H 0 0 0 0 0 0 9.1826 -0.5822 -1.0986 H 0 0 0 0 0 0 8.6815 -5.0746 0.9328 H 0 0 0 0 0 0 6.3660 -4.3735 2.6500 H 0 0 0 0 0 0 9.3264 -3.5907 2.7528 H 0 0 0 0 0 0 8.0147 -2.5589 2.2323 H 0 0 0 0 0 0 7.0163 -2.5773 4.4753 H 0 0 0 0 0 0 8.6822 -2.0635 4.5750 H 0 0 0 0 0 0 8.1213 -3.7195 6.3674 H 0 0 0 0 0 0 9.3891 -4.3128 5.3229 H 0 0 0 0 0 0 6.4296 -5.0779 5.1811 H 0 0 0 0 0 0 7.7340 -6.1075 5.7175 H 0 0 0 0 0 0 7.0646 -6.6184 3.3650 H 0 0 0 0 0 0 8.7348 -6.1162 3.4660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01197021 > 9.9019 > 6.28152e-05 > 1 > 21_S_18_22_36 > 21_S_18_22_36 > ZINC01197021-1396 $$$$ ZINC01204156 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -12.2948 0.7254 -0.6595 C 0 0 0 0 0 0 -11.1096 1.6029 -1.0840 C 0 0 0 0 0 0 -9.7527 0.8925 -0.9170 C 0 0 0 0 0 0 -8.5543 1.7740 -1.2860 C 0 0 0 0 0 0 -8.7076 2.7369 -2.0346 O 0 0 0 0 0 0 -7.3764 1.4010 -0.7566 N 0 0 0 0 0 0 -6.0931 1.9994 -0.8954 C 0 0 0 0 0 0 -5.8890 3.3359 -1.3129 C 0 0 0 0 0 0 -4.5851 3.8550 -1.4128 C 0 0 0 0 0 0 -3.4754 3.0543 -1.0861 C 0 0 0 0 0 0 -3.6596 1.7280 -0.6435 C 0 0 0 0 0 0 -4.9744 1.2070 -0.5593 C 0 0 0 0 0 0 -2.4932 0.9729 -0.3403 N 0 0 0 0 0 0 -2.3745 -0.1411 0.4040 C 0 0 0 0 0 0 -3.2971 -0.6961 0.9957 O 0 0 0 0 0 0 -0.9734 -0.6676 0.5050 C 0 0 0 0 0 0 0.0579 0.1975 0.9412 C 0 0 0 0 0 0 1.3887 -0.2593 1.0854 C 0 0 0 0 0 0 1.6779 -1.6093 0.7861 C 0 0 0 0 0 0 0.6595 -2.4790 0.3516 C 0 0 0 0 0 0 -0.6641 -2.0196 0.2089 C 0 0 0 0 0 0 -1.9698 -3.2526 -0.4341 Br 0 0 0 0 0 0 2.4549 0.6578 1.5408 N 0 3 0 0 0 0 2.1616 1.8350 1.7226 O 0 0 0 0 0 0 3.5808 0.2006 1.7049 O 0 5 0 0 0 0 -13.2376 1.2566 -0.7940 H 0 0 0 0 0 0 -12.3430 -0.1882 -1.2529 H 0 0 0 0 0 0 -12.2223 0.4414 0.3908 H 0 0 0 0 0 0 -11.1151 2.5253 -0.5009 H 0 0 0 0 0 0 -11.2411 1.9027 -2.1252 H 0 0 0 0 0 0 -9.7234 0.0001 -1.5429 H 0 0 0 0 0 0 -9.6439 0.5608 0.1162 H 0 0 0 0 0 0 -7.3987 0.5491 -0.2192 H 0 0 0 0 0 0 -6.7175 3.9837 -1.5588 H 0 0 0 0 0 0 -4.4400 4.8744 -1.7397 H 0 0 0 0 0 0 -2.4846 3.4770 -1.1699 H 0 0 0 0 0 0 -5.1411 0.1864 -0.2500 H 0 0 0 0 0 0 -1.6296 1.3351 -0.7094 H 0 0 0 0 0 0 -0.1768 1.2228 1.1917 H 0 0 0 0 0 0 2.6869 -1.9833 0.8889 H 0 0 0 0 0 0 0.8928 -3.5085 0.1205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01204156 > 23.5292 > 5.95484e-05 > 1 > ZINC01204156-1397 $$$$ ZINC01207336 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.4071 -2.0735 2.6154 C 0 0 0 0 0 0 2.8277 -2.0782 1.3193 O 0 0 0 0 0 0 1.5548 -1.5699 1.1748 C 0 0 0 0 0 0 0.8042 -0.9934 2.2259 C 0 0 0 0 0 0 -0.4889 -0.4978 1.9796 C 0 0 0 0 0 0 -1.0592 -0.5698 0.6919 C 0 0 0 0 0 0 -0.3167 -1.1354 -0.3734 C 0 0 0 0 0 0 0.9863 -1.6308 -0.1124 C 0 0 0 0 0 0 -0.8905 -1.1605 -1.6291 O 0 0 0 0 0 0 -0.3457 -2.0568 -2.5863 C 0 0 0 0 0 0 -2.4213 -0.0570 0.4966 C 0 0 0 0 0 0 -3.6014 -0.7159 0.0100 C 0 0 0 0 0 0 -4.5549 0.2649 0.0276 C 0 0 0 0 0 0 -3.9628 1.3985 0.5278 N 0 0 0 0 0 0 -4.4156 2.2925 0.6691 H 0 0 0 0 0 0 -2.6681 1.2084 0.8306 N 0 0 0 0 0 0 -3.8203 -2.1011 -0.4193 C 0 0 0 0 0 0 -2.9367 -3.0173 -0.2538 N 0 0 0 0 0 0 -3.2254 -4.2571 -0.7102 N 0 0 0 0 0 0 -2.3471 -5.2720 -0.7234 C 0 0 0 0 0 0 -1.1679 -5.1631 -0.3815 O 0 0 0 0 0 0 -2.8576 -6.5666 -1.2997 C 0 0 0 0 0 0 -4.2085 -6.9409 -1.1024 C 0 0 0 0 0 0 -4.7072 -8.1431 -1.6356 C 0 0 0 0 0 0 -3.8617 -8.9956 -2.3658 C 0 0 0 0 0 0 -2.5111 -8.6494 -2.5505 C 0 0 0 0 0 0 -2.0026 -7.4499 -2.0148 C 0 0 0 0 0 0 -0.6778 -7.1812 -2.2086 O 0 0 0 0 0 0 -6.5310 -8.6089 -1.3675 Br 0 0 0 0 0 0 3.5284 -1.0576 2.9937 H 0 0 0 0 0 0 2.8110 -2.6543 3.3207 H 0 0 0 0 0 0 4.3967 -2.5278 2.5685 H 0 0 0 0 0 0 1.1955 -0.9171 3.2284 H 0 0 0 0 0 0 -1.0575 -0.0570 2.7851 H 0 0 0 0 0 0 1.5852 -2.0646 -0.8972 H 0 0 0 0 0 0 0.6280 -1.7166 -2.9399 H 0 0 0 0 0 0 -0.2526 -3.0665 -2.1829 H 0 0 0 0 0 0 -1.0100 -2.1078 -3.4486 H 0 0 0 0 0 0 -5.5965 0.2455 -0.2579 H 0 0 0 0 0 0 -4.7760 -2.3358 -0.8900 H 0 0 0 0 0 0 -4.1480 -4.3910 -1.0909 H 0 0 0 0 0 0 -4.8793 -6.3178 -0.5302 H 0 0 0 0 0 0 -4.2460 -9.9182 -2.7748 H 0 0 0 0 0 0 -1.8567 -9.3112 -3.0997 H 0 0 0 0 0 0 -0.3786 -6.4698 -1.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC01207336 > 32.6738 > 8.37332e-05 > 1 > ZINC01207336-1398 $$$$ ZINC01207336 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.0949 -3.0904 1.9028 C 0 0 0 0 0 0 2.8546 -1.9834 1.0457 O 0 0 0 0 0 0 1.5478 -1.6075 0.8250 C 0 0 0 0 0 0 0.4350 -2.1737 1.4867 C 0 0 0 0 0 0 -0.8635 -1.7232 1.1926 C 0 0 0 0 0 0 -1.0904 -0.7212 0.2259 C 0 0 0 0 0 0 0.0203 -0.1338 -0.4321 C 0 0 0 0 0 0 1.3276 -0.5874 -0.1198 C 0 0 0 0 0 0 -0.2293 0.8657 -1.3524 O 0 0 0 0 0 0 0.8517 1.3553 -2.1333 C 0 0 0 0 0 0 -2.4622 -0.2919 -0.0628 C 0 0 0 0 0 0 -3.6206 -0.9653 -0.3779 C 0 0 0 0 0 0 -4.5854 0.0789 -0.5038 C 0 0 0 0 0 0 -4.0853 1.2863 -0.2984 N 0 0 0 0 0 0 -2.1182 1.7885 0.1228 H 0 0 0 0 0 0 -2.7874 1.0457 -0.0356 N 0 0 0 0 0 0 -3.8829 -2.3942 -0.5807 C 0 0 0 0 0 0 -2.9708 -3.2849 -0.4335 N 0 0 0 0 0 0 -3.3071 -4.5771 -0.6486 N 0 0 0 0 0 0 -2.4721 -5.6075 -0.4401 C 0 0 0 0 0 0 -1.3030 -5.4753 -0.0708 O 0 0 0 0 0 0 -3.0202 -6.9712 -0.7702 C 0 0 0 0 0 0 -4.3916 -7.2500 -0.5558 C 0 0 0 0 0 0 -4.9244 -8.5161 -0.8578 C 0 0 0 0 0 0 -4.0940 -9.5274 -1.3698 C 0 0 0 0 0 0 -2.7248 -9.2738 -1.5668 C 0 0 0 0 0 0 -2.1822 -8.0102 -1.2615 C 0 0 0 0 0 0 -0.8416 -7.8344 -1.4536 O 0 0 0 0 0 0 -6.7735 -8.8536 -0.5718 Br 0 0 0 0 0 0 2.7744 -2.8801 2.9239 H 0 0 0 0 0 0 2.5927 -3.9900 1.5438 H 0 0 0 0 0 0 4.1643 -3.2990 1.9300 H 0 0 0 0 0 0 0.5463 -2.9576 2.2200 H 0 0 0 0 0 0 -1.7019 -2.1695 1.7064 H 0 0 0 0 0 0 2.1979 -0.1686 -0.5999 H 0 0 0 0 0 0 1.5917 1.8649 -1.5149 H 0 0 0 0 0 0 1.3363 0.5541 -2.6932 H 0 0 0 0 0 0 0.4737 2.0785 -2.8558 H 0 0 0 0 0 0 -5.6346 -0.0049 -0.7481 H 0 0 0 0 0 0 -4.8963 -2.6819 -0.8653 H 0 0 0 0 0 0 -4.2370 -4.7475 -0.9969 H 0 0 0 0 0 0 -5.0536 -6.5020 -0.1463 H 0 0 0 0 0 0 -4.5047 -10.4989 -1.6017 H 0 0 0 0 0 0 -2.0829 -10.0552 -1.9477 H 0 0 0 0 0 0 -0.5314 -7.0232 -1.0586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC01207336 > 26.1235 > 5.74747e-05 > 1 > ZINC01207336-1399 $$$$ ZINC01207599 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.2295 2.6891 -0.3899 C 0 0 0 0 0 0 -3.0691 3.4774 -0.1772 O 0 0 0 0 0 0 -1.8378 2.9462 -0.5045 C 0 0 0 0 0 0 -1.6672 1.6490 -1.0459 C 0 0 0 0 0 0 -0.3831 1.1704 -1.3567 C 0 0 0 0 0 0 0.7435 1.9799 -1.1310 C 0 0 0 0 0 0 0.6061 3.2778 -0.5922 C 0 0 0 0 0 0 -0.6992 3.7569 -0.2794 C 0 0 0 0 0 0 -0.9014 5.0052 0.2451 O 0 0 0 0 0 0 1.8520 4.0507 -0.3922 C 0 0 0 0 0 0 1.8766 5.2419 0.0905 N 0 0 0 0 0 0 3.0878 5.8364 0.2209 N 0 0 0 0 0 0 3.2896 7.0678 0.7051 C 0 0 0 0 0 0 2.3959 7.8203 1.0956 O 0 0 0 0 0 0 4.7391 7.4630 0.7330 C 0 0 0 0 0 0 5.1449 8.7359 1.2257 C 0 0 0 0 0 0 6.5038 8.7246 1.0915 C 0 0 0 0 0 0 6.8544 7.5011 0.5569 N 0 0 0 0 0 0 5.7706 6.7272 0.3249 N 0 0 0 0 0 0 8.1761 7.0119 0.2024 C 0 0 0 0 0 0 9.1867 7.2736 1.3076 C 0 0 0 0 0 0 10.2397 8.1929 1.1104 C 0 0 0 0 0 0 11.1703 8.4328 2.1407 C 0 0 0 0 0 0 11.0533 7.7561 3.3700 C 0 0 0 0 0 0 10.0047 6.8382 3.5697 C 0 0 0 0 0 0 9.0736 6.5963 2.5407 C 0 0 0 0 0 0 12.1931 8.0524 4.6296 Cl 0 0 0 0 0 0 -4.3541 2.4389 -1.4442 H 0 0 0 0 0 0 -4.2031 1.7728 0.2012 H 0 0 0 0 0 0 -5.1080 3.2550 -0.0802 H 0 0 0 0 0 0 -2.5087 1.0001 -1.2324 H 0 0 0 0 0 0 -0.2635 0.1790 -1.7694 H 0 0 0 0 0 0 1.7207 1.5901 -1.3778 H 0 0 0 0 0 0 -0.0849 5.4773 0.3637 H 0 0 0 0 0 0 2.7887 3.5671 -0.6753 H 0 0 0 0 0 0 3.9110 5.3238 -0.0652 H 0 0 0 0 0 0 4.5186 9.5258 1.6148 H 0 0 0 0 0 0 7.2452 9.4729 1.3334 H 0 0 0 0 0 0 8.1270 5.9395 0.0070 H 0 0 0 0 0 0 8.4836 7.4930 -0.7265 H 0 0 0 0 0 0 10.3405 8.7183 0.1715 H 0 0 0 0 0 0 11.9766 9.1358 1.9909 H 0 0 0 0 0 0 9.9156 6.3212 4.5140 H 0 0 0 0 0 0 8.2675 5.8939 2.7009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01207599 > 40.8516 > 7.58918e-05 > 1 > ZINC01207599-1400 $$$$ ZINC01208255 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.1435 7.6614 1.2941 C 0 0 0 0 0 0 9.0092 6.9386 0.8411 O 0 0 0 0 0 0 8.3987 6.0523 1.7058 C 0 0 0 0 0 0 8.8441 5.8227 3.0296 C 0 0 0 0 0 0 8.1737 4.9051 3.8548 C 0 0 0 0 0 0 7.0546 4.2070 3.3726 C 0 0 0 0 0 0 6.5861 4.4137 2.0579 C 0 0 0 0 0 0 7.2701 5.3460 1.2245 C 0 0 0 0 0 0 6.8686 5.5936 -0.0600 O 0 0 0 0 0 0 5.4011 3.6315 1.6433 C 0 0 0 0 0 0 4.8704 3.7233 0.4765 N 0 0 0 0 0 0 3.7870 2.9538 0.2162 N 0 0 0 0 0 0 3.1420 2.9305 -0.9600 C 0 0 0 0 0 0 3.4791 3.6208 -1.9216 O 0 0 0 0 0 0 1.9303 1.9922 -1.0581 C 0 0 1 0 0 0 1.0318 2.6113 -1.0543 H 0 0 0 0 0 0 1.9666 1.1375 -2.3403 C 0 0 0 0 0 0 0.7897 0.3383 -2.4176 O 0 0 0 0 0 0 0.4547 -0.3038 -1.2482 C 0 0 0 0 0 0 -0.4727 -1.3616 -1.2976 C 0 0 0 0 0 0 -0.8284 -2.0528 -0.1217 C 0 0 0 0 0 0 -1.7525 -3.1169 -0.1731 C 0 0 0 0 0 0 -2.1018 -3.8064 1.0044 C 0 0 0 0 0 0 -1.5289 -3.4348 2.2362 C 0 0 0 0 0 0 -0.6056 -2.3725 2.2935 C 0 0 0 0 0 0 -0.2523 -1.6784 1.1175 C 0 0 0 0 0 0 0.6683 -0.6121 1.1692 C 0 0 0 0 0 0 1.0157 0.0854 -0.0038 C 0 0 0 0 0 0 1.9058 1.1309 0.0853 O 0 0 0 0 0 0 8.7247 4.6330 5.4661 Cl 0 0 0 0 0 0 9.8980 8.2961 2.1466 H 0 0 0 0 0 0 10.9622 6.9925 1.5623 H 0 0 0 0 0 0 10.4979 8.3099 0.4929 H 0 0 0 0 0 0 9.6992 6.3386 3.4372 H 0 0 0 0 0 0 6.5588 3.5073 4.0297 H 0 0 0 0 0 0 6.1060 5.0814 -0.3078 H 0 0 0 0 0 0 4.9704 2.9482 2.3774 H 0 0 0 0 0 0 3.4540 2.3456 0.9517 H 0 0 0 0 0 0 2.8485 0.4950 -2.3573 H 0 0 0 0 0 0 2.0118 1.7690 -3.2285 H 0 0 0 0 0 0 -0.9020 -1.6435 -2.2475 H 0 0 0 0 0 0 -2.1963 -3.4092 -1.1138 H 0 0 0 0 0 0 -2.8099 -4.6214 0.9620 H 0 0 0 0 0 0 -1.7983 -3.9650 3.1383 H 0 0 0 0 0 0 -0.1726 -2.0945 3.2433 H 0 0 0 0 0 0 1.1052 -0.3182 2.1115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01208255 > 15_R_29_13_17_16 > 30.2542 > 0.000127065 > 1 > 15_R_29_13_17_16 > 15_R_29_13_17_16 > ZINC01208255-1401 $$$$ ZINC01208258 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -14.0112 -3.7776 -1.5235 C 0 0 0 0 0 0 -12.7853 -3.0747 -1.6554 O 0 0 0 0 0 0 -11.8568 -3.1638 -0.6375 C 0 0 0 0 0 0 -12.0610 -3.9227 0.5397 C 0 0 0 0 0 0 -11.0714 -3.9682 1.5353 C 0 0 0 0 0 0 -9.8698 -3.2601 1.3706 C 0 0 0 0 0 0 -9.6363 -2.4946 0.2086 C 0 0 0 0 0 0 -10.6438 -2.4518 -0.7987 C 0 0 0 0 0 0 -10.4817 -1.7294 -1.9494 O 0 0 0 0 0 0 -8.3407 -1.7853 0.1285 C 0 0 0 0 0 0 -8.0001 -1.0530 -0.8710 N 0 0 0 0 0 0 -6.7859 -0.4552 -0.8277 N 0 0 0 0 0 0 -6.2902 0.3200 -1.8040 C 0 0 0 0 0 0 -6.9061 0.5655 -2.8410 O 0 0 0 0 0 0 -4.8932 0.9116 -1.5662 C 0 0 2 0 0 0 -5.0160 1.9756 -1.3579 H 0 0 0 0 0 0 -3.9732 0.7245 -2.7887 C 0 0 0 0 0 0 -2.7168 1.3502 -2.5438 O 0 0 0 0 0 0 -2.1750 1.0843 -1.3078 C 0 0 0 0 0 0 -0.8131 1.3663 -1.0899 C 0 0 0 0 0 0 -0.2198 1.0928 0.1591 C 0 0 0 0 0 0 1.1462 1.3692 0.3743 C 0 0 0 0 0 0 1.7349 1.0907 1.6233 C 0 0 0 0 0 0 0.9605 0.5352 2.6603 C 0 0 0 0 0 0 -0.4044 0.2573 2.4510 C 0 0 0 0 0 0 -0.9991 0.5344 1.2024 C 0 0 0 0 0 0 -2.3656 0.2618 0.9882 C 0 0 0 0 0 0 -2.9609 0.5449 -0.2561 C 0 0 0 0 0 0 -4.3006 0.2805 -0.4258 O 0 0 0 0 0 0 -11.3303 -4.8958 2.9657 Cl 0 0 0 0 0 0 -14.5779 -3.4329 -0.6575 H 0 0 0 0 0 0 -14.6225 -3.5999 -2.4082 H 0 0 0 0 0 0 -13.8483 -4.8534 -1.4470 H 0 0 0 0 0 0 -12.9696 -4.4802 0.7041 H 0 0 0 0 0 0 -9.1266 -3.3136 2.1528 H 0 0 0 0 0 0 -9.6430 -1.2811 -1.9824 H 0 0 0 0 0 0 -7.6535 -1.9017 0.9685 H 0 0 0 0 0 0 -6.2098 -0.6181 -0.0131 H 0 0 0 0 0 0 -3.8202 -0.3341 -3.0048 H 0 0 0 0 0 0 -4.4129 1.1743 -3.6797 H 0 0 0 0 0 0 -0.2259 1.7864 -1.8930 H 0 0 0 0 0 0 1.7479 1.7947 -0.4158 H 0 0 0 0 0 0 2.7817 1.3035 1.7853 H 0 0 0 0 0 0 1.4140 0.3225 3.6177 H 0 0 0 0 0 0 -0.9900 -0.1678 3.2531 H 0 0 0 0 0 0 -2.9656 -0.1574 1.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01208258 > 15_S_29_13_17_16 > 30.2542 > 0.000135669 > 1 > 15_S_29_13_17_16 > 15_S_29_13_17_16 > ZINC01208258-1402 $$$$ ZINC01209383 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0739 6.5482 4.2115 C 0 0 0 0 0 0 1.3647 5.6146 3.0271 C 0 0 0 0 0 0 2.8722 5.4528 2.7857 C 0 0 0 0 0 0 3.1616 4.5038 1.6108 C 0 0 0 0 0 0 2.4430 4.9159 0.3896 N 0 0 0 0 0 0 0.9992 5.1778 0.5488 C 0 0 0 0 0 0 0.7221 6.1236 1.7292 C 0 0 0 0 0 0 3.0014 4.3057 -1.1326 S 0 0 0 0 0 0 4.4712 4.3301 -1.1024 O 0 0 0 0 0 0 2.2549 5.0065 -2.1873 O 0 0 0 0 0 0 2.4597 2.5973 -1.0888 C 0 0 0 0 0 0 1.1623 2.2647 -1.5217 C 0 0 0 0 0 0 0.7320 0.9238 -1.4714 C 0 0 0 0 0 0 1.6078 -0.0888 -1.0112 C 0 0 0 0 0 0 2.9007 0.2590 -0.5626 C 0 0 0 0 0 0 3.3308 1.6004 -0.6089 C 0 0 0 0 0 0 1.2009 -1.4456 -0.8978 N 0 0 0 0 0 0 0.6174 -2.2431 -1.8327 C 0 0 0 0 0 0 0.3247 -1.8346 -3.4292 S 0 0 0 0 0 0 0.3144 -3.4294 -1.2406 N 0 0 0 0 0 0 -0.2080 -4.6129 -1.8288 C 0 0 0 0 0 0 -1.2991 -5.2472 -1.1981 C 0 0 0 0 0 0 -1.8144 -6.4530 -1.7128 C 0 0 0 0 0 0 -1.2305 -7.0410 -2.8512 C 0 0 0 0 0 0 -0.1264 -6.4254 -3.4711 C 0 0 0 0 0 0 0.3901 -5.2203 -2.9571 C 0 0 0 0 0 0 1.4716 7.5487 4.0370 H 0 0 0 0 0 0 0.0013 6.6435 4.3839 H 0 0 0 0 0 0 1.5211 6.1694 5.1311 H 0 0 0 0 0 0 0.9444 4.6351 3.2601 H 0 0 0 0 0 0 3.3599 5.0760 3.6856 H 0 0 0 0 0 0 3.3214 6.4258 2.5795 H 0 0 0 0 0 0 2.8748 3.4830 1.8651 H 0 0 0 0 0 0 4.2350 4.4899 1.4157 H 0 0 0 0 0 0 0.6048 5.6204 -0.3672 H 0 0 0 0 0 0 0.4782 4.2304 0.6897 H 0 0 0 0 0 0 -0.3551 6.2348 1.8599 H 0 0 0 0 0 0 1.1049 7.1171 1.4899 H 0 0 0 0 0 0 0.5069 3.0405 -1.8902 H 0 0 0 0 0 0 -0.2685 0.6781 -1.7986 H 0 0 0 0 0 0 3.5775 -0.4995 -0.1965 H 0 0 0 0 0 0 4.3241 1.8733 -0.2830 H 0 0 0 0 0 0 1.4968 -1.8999 -0.0501 H 0 0 0 0 0 0 0.3593 -3.4550 -0.2361 H 0 0 0 0 0 0 -1.7582 -4.8082 -0.3244 H 0 0 0 0 0 0 -2.6593 -6.9271 -1.2349 H 0 0 0 0 0 0 -1.6275 -7.9644 -3.2482 H 0 0 0 0 0 0 0.3265 -6.8759 -4.3423 H 0 0 0 0 0 0 1.2432 -4.7637 -3.4385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01209383 > 15.9734 > 6.08384e-05 > 1 > ZINC01209383-1403 $$$$ ZINC01209648 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.9631 -3.4037 -1.2426 C 0 0 0 0 0 0 0.6178 -2.8324 -0.7748 C 0 0 0 0 0 0 0.6721 -1.3142 -0.5179 C 0 0 0 0 0 0 -0.6766 -0.7182 -0.0987 C 0 0 0 0 0 0 -1.5502 -1.4441 0.3702 O 0 0 0 0 0 0 -0.8139 0.6042 -0.2980 N 0 0 0 0 0 0 -1.9246 1.4426 -0.0077 C 0 0 0 0 0 0 -2.0185 2.6634 -0.7074 C 0 0 0 0 0 0 -3.0805 3.5529 -0.4567 C 0 0 0 0 0 0 -4.0575 3.2483 0.5138 C 0 0 0 0 0 0 -3.9644 2.0254 1.2190 C 0 0 0 0 0 0 -2.9042 1.1344 0.9652 C 0 0 0 0 0 0 -5.1102 4.1844 0.6995 N 0 0 0 0 0 0 -5.9284 4.3403 1.7555 C 0 0 0 0 0 0 -5.8728 3.6895 2.7952 O 0 0 0 0 0 0 -6.9314 5.4447 1.5967 C 0 0 0 0 0 0 -6.4783 6.7436 1.2656 C 0 0 0 0 0 0 -7.3791 7.8263 1.1377 C 0 0 0 0 0 0 -8.7557 7.5912 1.3507 C 0 0 0 0 0 0 -9.2177 6.3030 1.6812 C 0 0 0 0 0 0 -8.3171 5.2275 1.8063 C 0 0 0 0 0 0 -9.0366 3.5068 2.2054 Br 0 0 0 0 0 0 -6.8892 9.1765 0.7882 N 0 3 0 0 0 0 -5.6945 9.3089 0.5429 O 0 0 0 0 0 0 -7.7007 10.0951 0.7493 O 0 5 0 0 0 0 2.7430 -3.2386 -0.4986 H 0 0 0 0 0 0 1.8894 -4.4787 -1.4104 H 0 0 0 0 0 0 2.2862 -2.9447 -2.1774 H 0 0 0 0 0 0 0.3075 -3.3477 0.1360 H 0 0 0 0 0 0 -0.1477 -3.0514 -1.5211 H 0 0 0 0 0 0 1.0197 -0.8083 -1.4191 H 0 0 0 0 0 0 1.3965 -1.0988 0.2682 H 0 0 0 0 0 0 -0.0392 1.0501 -0.7606 H 0 0 0 0 0 0 -1.2809 2.9261 -1.4513 H 0 0 0 0 0 0 -3.1295 4.4766 -1.0145 H 0 0 0 0 0 0 -4.6988 1.7411 1.9583 H 0 0 0 0 0 0 -2.8619 0.2187 1.5363 H 0 0 0 0 0 0 -5.2503 4.8415 -0.0495 H 0 0 0 0 0 0 -5.4203 6.9199 1.1293 H 0 0 0 0 0 0 -9.4648 8.4020 1.2601 H 0 0 0 0 0 0 -10.2734 6.1327 1.8371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01209648 > 19.126 > 0.000112177 > 1 > ZINC01209648-1404 $$$$ ZINC01210222 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 11.6475 -2.5159 -1.8230 C 0 0 0 0 0 0 10.4692 -2.2095 -0.9587 C 0 0 0 0 0 0 10.5324 -1.5564 0.2050 N 0 0 0 0 0 0 9.2267 -1.5013 0.6812 N 0 0 0 0 0 0 8.4684 -2.1248 -0.2280 C 0 0 0 0 0 0 9.2105 -2.5678 -1.2545 N 0 0 0 0 0 0 8.7721 -3.2731 -2.3946 C 0 0 0 0 0 0 8.3605 -4.6177 -2.2786 C 0 0 0 0 0 0 7.9426 -5.3265 -3.4216 C 0 0 0 0 0 0 7.9375 -4.6946 -4.6805 C 0 0 0 0 0 0 8.3463 -3.3516 -4.7972 C 0 0 0 0 0 0 8.7631 -2.6398 -3.6555 C 0 0 0 0 0 0 6.7216 -2.3310 -0.1212 S 0 0 0 0 0 0 6.5482 -2.1949 1.6911 C 0 0 0 0 0 0 5.1281 -2.4402 2.1951 C 0 0 0 0 0 0 4.9479 -2.9283 3.3087 O 0 0 0 0 0 0 4.1338 -2.0931 1.3654 N 0 0 0 0 0 0 2.8106 -2.2426 1.6277 N 0 0 0 0 0 0 1.9361 -1.9913 0.7118 C 0 0 0 0 0 0 2.2065 -1.6803 -0.7114 C 0 0 0 0 0 0 3.1594 -2.4262 -1.4449 C 0 0 0 0 0 0 3.4156 -2.1338 -2.7959 C 0 0 0 0 0 0 2.7095 -1.1027 -3.4391 C 0 0 0 0 0 0 1.7394 -0.3693 -2.7314 C 0 0 0 0 0 0 1.4809 -0.6565 -1.3749 C 0 0 0 0 0 0 0.5294 0.0739 -0.7197 O 0 0 0 0 0 0 4.7168 -3.1352 -3.7534 Br 0 0 0 0 0 0 11.5990 -1.9344 -2.7431 H 0 0 0 0 0 0 12.5712 -2.2647 -1.3012 H 0 0 0 0 0 0 11.6680 -3.5768 -2.0725 H 0 0 0 0 0 0 8.3623 -5.1079 -1.3154 H 0 0 0 0 0 0 7.6219 -6.3544 -3.3320 H 0 0 0 0 0 0 7.6106 -5.2379 -5.5558 H 0 0 0 0 0 0 8.3336 -2.8661 -5.7622 H 0 0 0 0 0 0 9.0715 -1.6086 -3.7502 H 0 0 0 0 0 0 6.8607 -1.2024 2.0165 H 0 0 0 0 0 0 7.2166 -2.9128 2.1681 H 0 0 0 0 0 0 4.3738 -1.7135 0.4614 H 0 0 0 0 0 0 0.8874 -1.9974 1.0116 H 0 0 0 0 0 0 3.6969 -3.2395 -0.9785 H 0 0 0 0 0 0 2.9086 -0.8824 -4.4777 H 0 0 0 0 0 0 1.1981 0.4133 -3.2425 H 0 0 0 0 0 0 0.1203 0.7492 -1.2393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC01210222 > 13.4938 > 6.37166e-05 > 1 > ZINC01210222-1405 $$$$ ZINC01211758 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.8698 5.1583 5.8903 C 0 0 0 0 0 0 6.7820 4.3369 7.0279 C 0 0 0 0 0 0 5.9795 3.1822 6.9962 C 0 0 0 0 0 0 5.2613 2.8395 5.8339 C 0 0 0 0 0 0 5.3432 3.6654 4.6757 C 0 0 0 0 0 0 6.1547 4.8225 4.7246 C 0 0 0 0 0 0 4.6301 3.3955 3.4083 C 0 0 0 0 0 0 3.8640 2.3774 3.2377 N 0 0 0 0 0 0 3.2608 2.2311 2.0351 N 0 0 0 0 0 0 2.4517 1.2033 1.7383 C 0 0 0 0 0 0 2.1910 0.3014 2.5314 O 0 0 0 0 0 0 1.8349 1.1809 0.3342 C 0 0 1 0 0 0 2.1019 2.0968 -0.1940 H 0 0 0 0 0 0 2.3162 -0.0451 -0.4536 C 0 0 0 0 0 0 1.0911 -0.9368 -0.5342 C 0 0 0 0 0 0 1.1486 -2.0401 -1.0740 O 0 0 0 0 0 0 0.0037 -0.3474 0.0014 N 0 0 0 0 0 0 0.3013 1.0321 0.3777 C 0 0 0 0 0 0 -1.3156 -0.8991 0.1238 C 0 0 0 0 0 0 -1.5417 -2.2982 0.1814 C 0 0 0 0 0 0 -2.8454 -2.8139 0.3153 C 0 0 0 0 0 0 -3.9442 -1.9418 0.4008 C 0 0 0 0 0 0 -3.7373 -0.5521 0.3566 C 0 0 0 0 0 0 -2.4342 -0.0342 0.2231 C 0 0 0 0 0 0 -5.7054 -2.6374 0.5808 Br 0 0 0 0 0 0 4.5037 1.7031 5.8790 O 0 0 0 0 0 0 7.4861 6.0459 5.9124 H 0 0 0 0 0 0 7.3283 4.5889 7.9254 H 0 0 0 0 0 0 5.9123 2.5508 7.8706 H 0 0 0 0 0 0 6.2375 5.4685 3.8627 H 0 0 0 0 0 0 4.7744 4.1056 2.5925 H 0 0 0 0 0 0 3.4528 2.9440 1.3484 H 0 0 0 0 0 0 3.1350 -0.5839 0.0269 H 0 0 0 0 0 0 2.6320 0.2238 -1.4612 H 0 0 0 0 0 0 -0.1619 1.7125 -0.3377 H 0 0 0 0 0 0 -0.1116 1.2539 1.3643 H 0 0 0 0 0 0 -0.7228 -3.0010 0.1363 H 0 0 0 0 0 0 -3.0024 -3.8816 0.3564 H 0 0 0 0 0 0 -4.5829 0.1159 0.4262 H 0 0 0 0 0 0 -2.3171 1.0381 0.1911 H 0 0 0 0 0 0 4.0561 1.5385 5.0541 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01211758 > 12_S_10_18_14_13 > 21.7445 > 7.60846e-05 > 1 > 12_S_10_18_14_13 > 12_S_10_18_14_13 > ZINC01211758-1406 $$$$ ZINC01211761 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2741 5.6009 1.4822 C 0 0 0 0 0 0 1.5832 6.5192 0.6723 C 0 0 0 0 0 0 0.6267 6.0570 -0.2494 C 0 0 0 0 0 0 0.3532 4.6804 -0.3698 C 0 0 0 0 0 0 1.0476 3.7414 0.4465 C 0 0 0 0 0 0 2.0061 4.2232 1.3679 C 0 0 0 0 0 0 0.8345 2.2786 0.3988 C 0 0 0 0 0 0 -0.0068 1.7179 -0.3952 N 0 0 0 0 0 0 -0.1195 0.3700 -0.3521 N 0 0 0 0 0 0 -0.9532 -0.3240 -1.1410 C 0 0 0 0 0 0 -1.6847 0.2035 -1.9759 O 0 0 0 0 0 0 -0.9743 -1.8478 -0.9682 C 0 0 2 0 0 0 -0.3356 -2.1267 -0.1295 H 0 0 0 0 0 0 -0.5030 -2.5487 -2.2497 C 0 0 0 0 0 0 -1.7641 -3.1783 -2.8116 C 0 0 0 0 0 0 -1.7424 -3.7898 -3.8781 O 0 0 0 0 0 0 -2.8199 -3.0085 -1.9911 N 0 0 0 0 0 0 -2.4007 -2.3849 -0.7386 C 0 0 0 0 0 0 -4.1705 -3.4436 -2.2068 C 0 0 0 0 0 0 -4.6958 -3.6431 -3.5091 C 0 0 0 0 0 0 -6.0291 -4.0575 -3.6942 C 0 0 0 0 0 0 -6.8619 -4.2731 -2.5829 C 0 0 0 0 0 0 -6.3610 -4.0695 -1.2854 C 0 0 0 0 0 0 -5.0280 -3.6546 -1.0981 C 0 0 0 0 0 0 -8.6625 -4.8336 -2.8318 Br 0 0 0 0 0 0 -0.5885 4.3076 -1.2871 O 0 0 0 0 0 0 3.0097 5.9540 2.1910 H 0 0 0 0 0 0 1.7843 7.5776 0.7551 H 0 0 0 0 0 0 0.0959 6.7629 -0.8721 H 0 0 0 0 0 0 2.5493 3.5362 2.0005 H 0 0 0 0 0 0 1.4290 1.6644 1.0770 H 0 0 0 0 0 0 0.4691 -0.1072 0.3132 H 0 0 0 0 0 0 -0.0671 -1.8721 -2.9870 H 0 0 0 0 0 0 0.2244 -3.3311 -2.0351 H 0 0 0 0 0 0 -2.3969 -3.1314 0.0563 H 0 0 0 0 0 0 -3.1021 -1.5977 -0.4534 H 0 0 0 0 0 0 -4.0935 -3.4716 -4.3893 H 0 0 0 0 0 0 -6.4149 -4.2066 -4.6918 H 0 0 0 0 0 0 -7.0041 -4.2323 -0.4333 H 0 0 0 0 0 0 -4.6806 -3.5111 -0.0865 H 0 0 0 0 0 0 -0.7100 3.3629 -1.3116 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01211761 > 12_R_10_18_14_13 > 21.7445 > 7.64477e-05 > 1 > 12_R_10_18_14_13 > 12_R_10_18_14_13 > ZINC01211761-1407 $$$$ ZINC01212023 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.8687 5.1596 5.8901 C 0 0 0 0 0 0 6.7805 4.3394 7.0286 C 0 0 0 0 0 0 5.9782 3.1847 6.9978 C 0 0 0 0 0 0 5.2606 2.8405 5.8355 C 0 0 0 0 0 0 5.3430 3.6650 4.6764 C 0 0 0 0 0 0 6.1543 4.8223 4.7244 C 0 0 0 0 0 0 4.6305 3.3936 3.4090 C 0 0 0 0 0 0 3.8648 2.3752 3.2390 N 0 0 0 0 0 0 3.2623 2.2275 2.0363 N 0 0 0 0 0 0 2.4533 1.1994 1.7402 C 0 0 0 0 0 0 2.1922 0.2983 2.5341 O 0 0 0 0 0 0 1.8376 1.1754 0.3356 C 0 0 1 0 0 0 2.1070 2.0897 -0.1942 H 0 0 0 0 0 0 2.3171 -0.0530 -0.4496 C 0 0 0 0 0 0 1.0897 -0.9414 -0.5318 C 0 0 0 0 0 0 1.1455 -2.0451 -1.0708 O 0 0 0 0 0 0 0.0029 -0.3487 0.0015 N 0 0 0 0 0 0 0.3037 1.0301 0.3780 C 0 0 0 0 0 0 -1.3184 -0.8963 0.1214 C 0 0 0 0 0 0 -1.5492 -2.2946 0.1775 C 0 0 0 0 0 0 -2.8547 -2.8063 0.3090 C 0 0 0 0 0 0 -3.9512 -1.9309 0.3934 C 0 0 0 0 0 0 -3.7394 -0.5417 0.3504 C 0 0 0 0 0 0 -2.4344 -0.0280 0.2194 C 0 0 0 0 0 0 -5.5501 -2.5569 0.5538 Cl 0 0 0 0 0 0 4.5031 1.7041 5.8815 O 0 0 0 0 0 0 7.4849 6.0473 5.9115 H 0 0 0 0 0 0 7.3263 4.5926 7.9261 H 0 0 0 0 0 0 5.9106 2.5542 7.8728 H 0 0 0 0 0 0 6.2374 5.4674 3.8618 H 0 0 0 0 0 0 4.7752 4.1029 2.5924 H 0 0 0 0 0 0 3.4546 2.9397 1.3489 H 0 0 0 0 0 0 3.1332 -0.5935 0.0334 H 0 0 0 0 0 0 2.6358 0.2137 -1.4568 H 0 0 0 0 0 0 -0.1574 1.7116 -0.3375 H 0 0 0 0 0 0 -0.1094 1.2526 1.3643 H 0 0 0 0 0 0 -0.7325 -3.0001 0.1333 H 0 0 0 0 0 0 -3.0139 -3.8738 0.3490 H 0 0 0 0 0 0 -4.5822 0.1301 0.4191 H 0 0 0 0 0 0 -2.3140 1.0439 0.1884 H 0 0 0 0 0 0 4.0559 1.5385 5.0567 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01212023 > 12_S_10_18_14_13 > 21.9119 > 8.80869e-05 > 1 > 12_S_10_18_14_13 > 12_S_10_18_14_13 > ZINC01212023-1408 $$$$ ZINC01212925 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.9185 2.4215 -4.7836 C 0 0 0 0 0 0 -2.6316 3.0203 -4.7609 O 0 0 0 0 0 0 -2.2050 3.7496 -5.8539 C 0 0 0 0 0 0 -3.0443 3.9870 -6.9745 C 0 0 0 0 0 0 -2.5900 4.7317 -8.0773 C 0 0 0 0 0 0 -1.2875 5.2539 -8.0806 C 0 0 0 0 0 0 -0.4447 5.0288 -6.9781 C 0 0 0 0 0 0 -0.8824 4.2831 -5.8585 C 0 0 0 0 0 0 0.0940 4.1056 -4.7482 C 0 0 0 0 0 0 -0.1088 3.5042 -3.6496 N 0 0 0 0 0 0 1.0305 3.4966 -2.7904 N 0 0 0 0 0 0 0.9508 2.7353 -1.7737 C 0 0 0 0 0 0 1.9798 2.5992 -0.7809 N 0 0 0 0 0 0 1.6401 1.7898 0.1212 C 0 0 0 0 0 0 0.2977 1.0951 0.1161 C 0 0 2 0 0 0 0.4589 0.0198 0.0267 H 0 0 0 0 0 0 -0.4764 1.7009 -1.3903 S 0 0 0 0 0 0 -0.5342 1.4337 1.3708 C 0 0 0 0 0 0 -1.8233 0.6202 1.4414 C 0 0 0 0 0 0 -1.7549 -0.6057 1.4133 O 0 0 0 0 0 0 -2.9660 1.3213 1.5528 N 0 0 0 0 0 0 -4.3070 0.8526 1.6137 C 0 0 0 0 0 0 -5.2841 1.7525 2.0924 C 0 0 0 0 0 0 -6.6371 1.3679 2.1642 C 0 0 0 0 0 0 -7.0277 0.0815 1.7497 C 0 0 0 0 0 0 -6.0643 -0.8188 1.2599 C 0 0 0 0 0 0 -4.7105 -0.4369 1.1871 C 0 0 0 0 0 0 -8.6849 -0.3870 1.8362 Cl 0 0 0 0 0 0 2.4783 1.5042 1.1629 O 0 0 0 0 0 0 -4.7072 3.1728 -4.8383 H 0 0 0 0 0 0 -4.0204 1.7233 -5.6154 H 0 0 0 0 0 0 -4.0652 1.8580 -3.8622 H 0 0 0 0 0 0 -4.0529 3.6067 -7.0160 H 0 0 0 0 0 0 -3.2433 4.9016 -8.9210 H 0 0 0 0 0 0 -0.9344 5.8266 -8.9264 H 0 0 0 0 0 0 0.5548 5.4393 -6.9989 H 0 0 0 0 0 0 1.0750 4.5543 -4.9368 H 0 0 0 0 0 0 0.0372 1.1975 2.2694 H 0 0 0 0 0 0 -0.7434 2.5033 1.4096 H 0 0 0 0 0 0 -2.8546 2.3195 1.6282 H 0 0 0 0 0 0 -5.0068 2.7452 2.4156 H 0 0 0 0 0 0 -7.3788 2.0590 2.5367 H 0 0 0 0 0 0 -6.3641 -1.8046 0.9361 H 0 0 0 0 0 0 -4.0028 -1.1502 0.7922 H 0 0 0 0 0 0 3.2513 2.0117 0.9652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01212925 > 15_R_17_14_18_16 > 1.06867 > 0.000102433 > 1 > 15_R_17_14_18_16 > 15_R_17_14_18_16 > ZINC01212925-1409 $$$$ ZINC01214384 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.7073 3.7569 2.9730 C 0 0 0 0 0 0 2.1487 4.1713 1.6895 O 0 0 0 0 0 0 1.9190 3.3423 0.6105 C 0 0 0 0 0 0 1.2453 2.0979 0.7001 C 0 0 0 0 0 0 1.0432 1.2974 -0.4458 C 0 0 0 0 0 0 1.5213 1.7464 -1.6973 C 0 0 0 0 0 0 2.1897 2.9782 -1.7975 C 0 0 0 0 0 0 2.3874 3.7722 -0.6509 C 0 0 0 0 0 0 3.0395 4.9659 -0.7733 O 0 0 0 0 0 0 2.8310 3.5796 -3.4873 Br 0 0 0 0 0 0 0.3387 0.0134 -0.3093 C 0 0 0 0 0 0 0.1321 -0.7599 -1.3142 N 0 0 0 0 0 0 -0.5267 -1.9180 -1.0778 N 0 0 0 0 0 0 -0.7637 -2.8578 -2.0069 C 0 0 0 0 0 0 -0.4105 -2.7580 -3.1789 O 0 0 0 0 0 0 -1.5242 -4.1073 -1.5537 C 0 0 0 0 0 0 -1.1168 -4.5425 -0.2270 N 0 0 0 0 0 0 -0.0927 -5.3649 0.0758 C 0 0 0 0 0 0 0.1299 -5.6053 1.3648 N 0 0 0 0 0 0 -0.8644 -4.8587 1.9670 C 0 0 0 0 0 0 -1.6634 -4.1800 0.9973 C 0 0 0 0 0 0 -2.7292 -3.3408 1.3719 C 0 0 0 0 0 0 -3.0143 -3.1683 2.7413 C 0 0 0 0 0 0 -2.2363 -3.8291 3.7157 C 0 0 0 0 0 0 -1.1682 -4.6680 3.3304 C 0 0 0 0 0 0 0.6235 3.6386 3.0032 H 0 0 0 0 0 0 2.1840 2.8242 3.2773 H 0 0 0 0 0 0 1.9754 4.5174 3.7064 H 0 0 0 0 0 0 0.8749 1.7408 1.6487 H 0 0 0 0 0 0 1.3800 1.1519 -2.5892 H 0 0 0 0 0 0 3.3001 5.1267 -1.6690 H 0 0 0 0 0 0 -0.0099 -0.2735 0.6847 H 0 0 0 0 0 0 -0.8246 -2.0824 -0.1276 H 0 0 0 0 0 0 -2.5948 -3.9022 -1.5569 H 0 0 0 0 0 0 -1.3503 -4.9175 -2.2634 H 0 0 0 0 0 0 0.5326 -5.8032 -0.6907 H 0 0 0 0 0 0 -3.3318 -2.8465 0.6246 H 0 0 0 0 0 0 -3.8363 -2.5348 3.0499 H 0 0 0 0 0 0 -2.4620 -3.6965 4.7655 H 0 0 0 0 0 0 -0.5709 -5.1755 4.0725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01214384 > 6.01918 > 0.000162031 > 1 > ZINC01214384-1410 $$$$ ZINC01215569 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.4308 -10.6595 0.0909 C 0 0 0 0 0 0 -6.1990 -9.1431 0.0342 C 0 0 0 0 0 0 -6.6031 -8.4821 1.3642 C 0 0 0 0 0 0 -4.7421 -8.8297 -0.3568 C 0 0 0 0 0 0 -4.5205 -7.3962 -0.4707 N 0 0 0 0 0 0 -3.3578 -6.8461 -0.8347 C 0 0 0 0 0 0 -2.3553 -7.5049 -1.0993 O 0 0 0 0 0 0 -3.3312 -5.3465 -0.8380 C 0 0 0 0 0 0 -4.4435 -4.6005 -1.2900 C 0 0 0 0 0 0 -4.3886 -3.1942 -1.3163 C 0 0 0 0 0 0 -3.2248 -2.5253 -0.8931 C 0 0 0 0 0 0 -2.1083 -3.2553 -0.4338 C 0 0 0 0 0 0 -2.1635 -4.6693 -0.4260 C 0 0 0 0 0 0 -0.9565 -2.5207 -0.0461 N 0 0 0 0 0 0 0.0038 -2.8650 0.8284 C 0 0 0 0 0 0 0.0714 -3.9402 1.4180 O 0 0 0 0 0 0 1.0830 -1.8372 1.0167 C 0 0 0 0 0 0 0.7894 -0.4550 1.0251 C 0 0 0 0 0 0 1.8197 0.4844 1.2219 C 0 0 0 0 0 0 3.1486 0.0624 1.4283 C 0 0 0 0 0 0 3.4522 -1.3226 1.4519 C 0 0 0 0 0 0 2.4126 -2.2562 1.2406 C 0 0 0 0 0 0 4.8185 -1.8203 1.6826 N 0 3 0 0 0 0 5.2196 -2.7211 0.9527 O 0 0 0 0 0 0 5.4650 -1.3502 2.6122 O 0 5 0 0 0 0 4.3618 1.2809 1.6130 Cl 0 0 0 0 0 0 -5.8112 -11.1286 0.8562 H 0 0 0 0 0 0 -7.4717 -10.8927 0.3175 H 0 0 0 0 0 0 -6.1916 -11.1310 -0.8631 H 0 0 0 0 0 0 -6.8504 -8.7466 -0.7467 H 0 0 0 0 0 0 -6.5430 -7.3950 1.3165 H 0 0 0 0 0 0 -7.6301 -8.7339 1.6311 H 0 0 0 0 0 0 -5.9601 -8.8132 2.1807 H 0 0 0 0 0 0 -4.4962 -9.3034 -1.3096 H 0 0 0 0 0 0 -4.0514 -9.2397 0.3829 H 0 0 0 0 0 0 -5.2693 -6.7757 -0.2117 H 0 0 0 0 0 0 -5.3356 -5.1010 -1.6385 H 0 0 0 0 0 0 -5.2381 -2.6275 -1.6693 H 0 0 0 0 0 0 -3.2022 -1.4457 -0.9227 H 0 0 0 0 0 0 -1.3132 -5.2593 -0.1122 H 0 0 0 0 0 0 -0.8718 -1.5948 -0.4293 H 0 0 0 0 0 0 -0.2234 -0.1016 0.8936 H 0 0 0 0 0 0 1.5931 1.5410 1.2168 H 0 0 0 0 0 0 2.6432 -3.3133 1.2583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01215569 > 7.3388 > 6.26855e-05 > 1 > ZINC01215569-1411 $$$$ ZINC01217291 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.1300 -12.8261 -0.0176 C 0 0 0 0 0 0 -3.9991 -11.8645 0.2836 C 0 0 0 0 0 0 -3.6716 -11.5531 1.6192 C 0 0 0 0 0 0 -2.6223 -10.6558 1.8979 C 0 0 0 0 0 0 -1.8947 -10.0673 0.8459 C 0 0 0 0 0 0 -2.2255 -10.3725 -0.4912 C 0 0 0 0 0 0 -3.2753 -11.2695 -0.7702 C 0 0 0 0 0 0 -0.5855 -8.9468 1.2377 S 0 0 0 0 0 0 0.5175 -8.8601 -0.1991 C 0 0 0 0 0 0 1.7795 -8.0869 0.1194 C 0 0 0 0 0 0 2.8637 -8.6827 0.6689 C 0 0 0 0 0 0 4.0595 -7.8997 0.9617 C 0 0 0 0 0 0 5.0867 -8.3554 1.4556 O 0 0 0 0 0 0 3.9691 -6.5944 0.6434 N 0 0 0 0 0 0 4.7788 -6.0273 0.8328 H 0 0 0 0 0 0 2.8413 -6.0110 0.0704 C 0 0 0 0 0 0 1.7920 -6.7215 -0.1936 N 0 0 0 0 0 0 3.1079 -4.2420 -0.2004 S 0 0 0 0 0 0 1.5240 -3.7946 -0.9742 C 0 0 0 0 0 0 1.3958 -2.3074 -1.2898 C 0 0 0 0 0 0 0.9316 -1.9669 -2.3745 O 0 0 0 0 0 0 1.7835 -1.4581 -0.3203 N 0 0 0 0 0 0 1.7873 -0.0362 -0.3030 C 0 0 0 0 0 0 1.6515 0.7703 -1.4576 C 0 0 0 0 0 0 1.6828 2.1737 -1.3509 C 0 0 0 0 0 0 1.8541 2.8030 -0.1034 C 0 0 0 0 0 0 1.9992 1.9957 1.0507 C 0 0 0 0 0 0 1.9689 0.5915 0.9471 C 0 0 0 0 0 0 1.8718 4.1802 -0.0960 O 0 0 0 0 0 0 2.0294 4.8424 1.1501 C 0 0 0 0 0 0 -6.0711 -12.2831 -0.1084 H 0 0 0 0 0 0 -4.9497 -13.3602 -0.9510 H 0 0 0 0 0 0 -5.2350 -13.5655 0.7769 H 0 0 0 0 0 0 -4.2222 -11.9980 2.4354 H 0 0 0 0 0 0 -2.3733 -10.4186 2.9218 H 0 0 0 0 0 0 -1.6910 -9.9221 -1.3123 H 0 0 0 0 0 0 -3.5236 -11.4953 -1.7972 H 0 0 0 0 0 0 -0.0035 -8.3810 -1.0287 H 0 0 0 0 0 0 0.7760 -9.8706 -0.5179 H 0 0 0 0 0 0 2.8496 -9.7358 0.9086 H 0 0 0 0 0 0 0.7030 -4.0840 -0.3176 H 0 0 0 0 0 0 1.4082 -4.3673 -1.8954 H 0 0 0 0 0 0 2.1018 -1.9037 0.5254 H 0 0 0 0 0 0 1.5290 0.3414 -2.4404 H 0 0 0 0 0 0 1.5755 2.7771 -2.2403 H 0 0 0 0 0 0 2.1357 2.4298 2.0288 H 0 0 0 0 0 0 2.0819 0.0023 1.8451 H 0 0 0 0 0 0 2.0151 5.9203 0.9886 H 0 0 0 0 0 0 1.2159 4.6013 1.8356 H 0 0 0 0 0 0 2.9830 4.5919 1.6167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01217291 > -40.1631 > 0.000102088 > 1 > ZINC01217291-1412 $$$$ ZINC01217291 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.2704 -11.6095 -0.6420 C 0 0 0 0 0 0 -4.0261 -10.7531 -0.5292 C 0 0 0 0 0 0 -4.1400 -9.3565 -0.3731 C 0 0 0 0 0 0 -2.9825 -8.5615 -0.2660 C 0 0 0 0 0 0 -1.7068 -9.1562 -0.3106 C 0 0 0 0 0 0 -1.5911 -10.5538 -0.4676 C 0 0 0 0 0 0 -2.7490 -11.3490 -0.5750 C 0 0 0 0 0 0 -0.2817 -8.1181 -0.1724 S 0 0 0 0 0 0 1.1830 -9.1796 0.0771 C 0 0 0 0 0 0 2.4588 -8.4008 0.3544 C 0 0 0 0 0 0 3.6601 -8.9758 0.5487 C 0 0 0 0 0 0 4.8302 -8.1310 0.8086 C 0 0 0 0 0 0 5.9392 -8.6282 0.9899 O 0 0 0 0 0 0 4.6296 -6.7417 0.8407 N 0 0 0 0 0 0 1.3874 -6.6885 0.2397 H 0 0 0 0 0 0 3.4453 -6.2437 0.6451 C 0 0 0 0 0 0 2.3279 -7.0275 0.3978 N 0 0 0 0 0 0 3.0783 -4.4571 0.6659 S 0 0 0 0 0 0 1.2876 -4.3548 0.3222 C 0 0 0 0 0 0 0.7162 -2.9361 0.2855 C 0 0 0 0 0 0 -0.5023 -2.8021 0.2113 O 0 0 0 0 0 0 1.5946 -1.9182 0.3416 N 0 0 0 0 0 0 1.3692 -0.5147 0.3282 C 0 0 0 0 0 0 0.1538 0.0879 -0.0732 C 0 0 0 0 0 0 0.0223 1.4896 -0.0710 C 0 0 0 0 0 0 1.0906 2.3180 0.3219 C 0 0 0 0 0 0 2.3099 1.7145 0.7144 C 0 0 0 0 0 0 2.4446 0.3127 0.7129 C 0 0 0 0 0 0 0.8702 3.6774 0.2925 O 0 0 0 0 0 0 1.9272 4.5367 0.6929 C 0 0 0 0 0 0 -6.0851 -11.0537 -1.1073 H 0 0 0 0 0 0 -5.0807 -12.4960 -1.2479 H 0 0 0 0 0 0 -5.5960 -11.9323 0.3472 H 0 0 0 0 0 0 -5.1130 -8.8882 -0.3348 H 0 0 0 0 0 0 -3.0754 -7.4917 -0.1477 H 0 0 0 0 0 0 -0.6269 -11.0340 -0.5118 H 0 0 0 0 0 0 -2.6517 -12.4185 -0.6938 H 0 0 0 0 0 0 1.3337 -9.7942 -0.8113 H 0 0 0 0 0 0 0.9953 -9.8527 0.9149 H 0 0 0 0 0 0 3.7741 -10.0493 0.5162 H 0 0 0 0 0 0 0.7437 -4.9112 1.0863 H 0 0 0 0 0 0 1.0771 -4.8212 -0.6406 H 0 0 0 0 0 0 2.5549 -2.2082 0.4553 H 0 0 0 0 0 0 -0.6929 -0.4991 -0.3944 H 0 0 0 0 0 0 -0.9119 1.9366 -0.3773 H 0 0 0 0 0 0 3.1589 2.3053 1.0212 H 0 0 0 0 0 0 3.3865 -0.1199 1.0173 H 0 0 0 0 0 0 1.5957 5.5724 0.6197 H 0 0 0 0 0 0 2.2173 4.3561 1.7288 H 0 0 0 0 0 0 2.7991 4.4236 0.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 40 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01217291 > -19.9924 > 0.000131857 > 1 > ZINC01217291-1413 $$$$ ZINC01217376 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7558 0.8137 -1.1092 C 0 0 0 0 0 0 0.7140 1.1322 -0.0535 C 0 0 0 0 0 0 -0.4359 1.8700 -0.4057 C 0 0 0 0 0 0 -1.4086 2.1722 0.5641 C 0 0 0 0 0 0 -1.2339 1.7372 1.8895 C 0 0 0 0 0 0 -0.0882 1.0005 2.2467 C 0 0 0 0 0 0 0.8985 0.6904 1.2767 C 0 0 0 0 0 0 2.0441 -0.0253 1.5491 O 0 0 0 0 0 0 2.2646 -0.4698 2.8886 C 0 0 0 0 0 0 3.5904 -1.2305 2.9661 C 0 0 0 0 0 0 3.9342 -1.7353 4.0321 O 0 0 0 0 0 0 4.2901 -1.2983 1.8207 N 0 0 0 0 0 0 5.5374 -1.9208 1.5400 C 0 0 0 0 0 0 6.4541 -2.3224 2.5379 C 0 0 0 0 0 0 7.6778 -2.9164 2.1810 C 0 0 0 0 0 0 8.0076 -3.1129 0.8199 C 0 0 0 0 0 0 7.1029 -2.7127 -0.1878 C 0 0 0 0 0 0 5.8733 -2.1129 0.1833 C 0 0 0 0 0 0 7.4870 -2.9361 -1.4964 O 0 0 0 0 0 0 6.5940 -2.5641 -2.5360 C 0 0 0 0 0 0 9.2156 -3.7057 0.3677 N 0 0 0 0 0 0 10.2943 -4.1303 1.0412 C 0 0 0 0 0 0 10.4379 -4.0773 2.2614 O 0 0 0 0 0 0 11.3604 -4.6920 0.1878 C 0 0 0 0 0 0 12.5815 -5.2132 0.5188 C 0 0 0 0 0 0 13.2026 -5.6077 -0.6994 C 0 0 0 0 0 0 12.3149 -5.2987 -1.6904 C 0 0 0 0 0 0 11.1876 -4.7402 -1.1686 O 0 0 0 0 0 0 -2.8122 3.0740 0.1284 Cl 0 0 0 0 0 0 1.8699 -0.2657 -1.2118 H 0 0 0 0 0 0 1.4790 1.2199 -2.0824 H 0 0 0 0 0 0 2.7198 1.2374 -0.8266 H 0 0 0 0 0 0 -0.5806 2.2096 -1.4207 H 0 0 0 0 0 0 -1.9818 1.9700 2.6331 H 0 0 0 0 0 0 0.0056 0.6861 3.2748 H 0 0 0 0 0 0 2.3110 0.3772 3.5747 H 0 0 0 0 0 0 1.4635 -1.1365 3.2112 H 0 0 0 0 0 0 3.8082 -0.8619 1.0480 H 0 0 0 0 0 0 6.2482 -2.1810 3.5883 H 0 0 0 0 0 0 8.3440 -3.2111 2.9769 H 0 0 0 0 0 0 5.1673 -1.7968 -0.5679 H 0 0 0 0 0 0 7.0392 -2.8147 -3.4988 H 0 0 0 0 0 0 5.6480 -3.1021 -2.4612 H 0 0 0 0 0 0 6.4026 -1.4902 -2.5320 H 0 0 0 0 0 0 9.2813 -3.8131 -0.6345 H 0 0 0 0 0 0 12.9689 -5.2946 1.5245 H 0 0 0 0 0 0 14.1749 -6.0599 -0.8326 H 0 0 0 0 0 0 12.3251 -5.4038 -2.7662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC01217376 > 6.31451 > 0.000102198 > 1 > ZINC01217376-1414 $$$$ ZINC01217837 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2874 -4.2403 -1.2740 C 0 0 0 0 0 0 5.4555 -3.5997 -0.7825 O 0 0 0 0 0 0 5.3416 -2.3191 -0.2758 C 0 0 0 0 0 0 4.1238 -1.5953 -0.2228 C 0 0 0 0 0 0 4.0741 -0.2918 0.3158 C 0 0 0 0 0 0 5.2670 0.2997 0.7907 C 0 0 0 0 0 0 6.4806 -0.4088 0.7414 C 0 0 0 0 0 0 6.5237 -1.7186 0.2099 C 0 0 0 0 0 0 7.7005 -2.5077 0.1221 N 0 0 0 0 0 0 8.9713 -2.2342 0.4509 C 0 0 0 0 0 0 9.3712 -1.1709 0.9218 O 0 0 0 0 0 0 9.9151 -3.3414 0.1994 C 0 0 0 0 0 0 11.2649 -3.4231 0.4078 C 0 0 0 0 0 0 11.6665 -4.7222 -0.0125 C 0 0 0 0 0 0 10.5310 -5.3432 -0.4489 C 0 0 0 0 0 0 9.4548 -4.5174 -0.3273 O 0 0 0 0 0 0 2.8128 0.3677 0.3155 N 0 0 0 0 0 0 2.4132 1.4496 1.0078 C 0 0 0 0 0 0 3.0996 2.0670 1.8171 O 0 0 0 0 0 0 0.9904 1.8520 0.7423 C 0 0 0 0 0 0 -0.0380 0.8951 0.9007 C 0 0 0 0 0 0 -1.3850 1.2476 0.6889 C 0 0 0 0 0 0 -1.7326 2.5657 0.3165 C 0 0 0 0 0 0 -0.7036 3.5204 0.1600 C 0 0 0 0 0 0 0.6463 3.1772 0.3696 C 0 0 0 0 0 0 1.8382 4.4043 0.1129 Cl 0 0 0 0 0 0 -3.1433 2.9388 0.0931 N 0 3 0 0 0 0 -3.3927 4.0965 -0.2253 O 0 0 0 0 0 0 -3.9983 2.0700 0.2308 O 0 5 0 0 0 0 4.5474 -5.2372 -1.6302 H 0 0 0 0 0 0 3.5365 -4.3565 -0.4913 H 0 0 0 0 0 0 3.8558 -3.6937 -2.1135 H 0 0 0 0 0 0 3.2101 -2.0347 -0.5899 H 0 0 0 0 0 0 5.2855 1.3020 1.1924 H 0 0 0 0 0 0 7.3641 0.0822 1.1191 H 0 0 0 0 0 0 7.5599 -3.4316 -0.2613 H 0 0 0 0 0 0 11.8784 -2.6324 0.8159 H 0 0 0 0 0 0 12.6600 -5.1471 0.0030 H 0 0 0 0 0 0 10.3208 -6.3221 -0.8565 H 0 0 0 0 0 0 2.1028 -0.0375 -0.2711 H 0 0 0 0 0 0 0.1999 -0.1131 1.2106 H 0 0 0 0 0 0 -2.1579 0.5032 0.8227 H 0 0 0 0 0 0 -0.9472 4.5331 -0.1282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01217837 > 19.906 > 6.59748e-05 > 1 > ZINC01217837-1415 $$$$ ZINC01218011 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2060 3.9280 5.0525 C 0 0 0 0 0 0 -1.0585 3.5863 5.6011 O 0 0 0 0 0 0 -1.8373 2.6610 4.9324 C 0 0 0 0 0 0 -1.4580 2.0408 3.7155 C 0 0 0 0 0 0 -2.2969 1.0960 3.0877 C 0 0 0 0 0 0 -3.5404 0.7809 3.6808 C 0 0 0 0 0 0 -3.9278 1.3918 4.8867 C 0 0 0 0 0 0 -3.0806 2.3331 5.5162 C 0 0 0 0 0 0 -3.3871 2.9957 6.7336 N 0 0 0 0 0 0 -4.4861 2.9643 7.5010 C 0 0 0 0 0 0 -5.4984 2.3060 7.2678 O 0 0 0 0 0 0 -4.4097 3.8147 8.7057 C 0 0 0 0 0 0 -5.3235 4.0294 9.7012 C 0 0 0 0 0 0 -4.7272 4.9434 10.6147 C 0 0 0 0 0 0 -3.4887 5.2229 10.1112 C 0 0 0 0 0 0 -3.2782 4.5446 8.9491 O 0 0 0 0 0 0 -1.8444 0.5344 1.8618 N 0 0 0 0 0 0 -2.2649 -0.5579 1.2010 C 0 0 0 0 0 0 -3.1643 -1.3050 1.5781 O 0 0 0 0 0 0 -1.5325 -0.8689 -0.1066 C 0 0 0 0 0 0 -0.4860 0.0816 -0.3138 O 0 0 0 0 0 0 0.2835 -0.0378 -1.4494 C 0 0 0 0 0 0 0.1125 -1.0503 -2.4273 C 0 0 0 0 0 0 0.9495 -1.0939 -3.5599 C 0 0 0 0 0 0 1.9620 -0.1322 -3.7290 C 0 0 0 0 0 0 2.1385 0.8755 -2.7640 C 0 0 0 0 0 0 1.3023 0.9197 -1.6316 C 0 0 0 0 0 0 3.0899 -0.1944 -5.2588 Br 0 0 0 0 0 0 0.8605 3.0579 4.9859 H 0 0 0 0 0 0 0.1032 4.3818 4.0659 H 0 0 0 0 0 0 0.6934 4.6569 5.7000 H 0 0 0 0 0 0 -0.5147 2.2767 3.2494 H 0 0 0 0 0 0 -4.2231 0.0772 3.2285 H 0 0 0 0 0 0 -4.8837 1.1166 5.3047 H 0 0 0 0 0 0 -2.6588 3.6075 7.0736 H 0 0 0 0 0 0 -6.3027 3.5747 9.7527 H 0 0 0 0 0 0 -5.1512 5.3446 11.5241 H 0 0 0 0 0 0 -2.6709 5.8507 10.4362 H 0 0 0 0 0 0 -1.0577 0.9816 1.4136 H 0 0 0 0 0 0 -2.2547 -0.8329 -0.9236 H 0 0 0 0 0 0 -1.1282 -1.8804 -0.0441 H 0 0 0 0 0 0 -0.6516 -1.8071 -2.3360 H 0 0 0 0 0 0 0.8166 -1.8666 -4.3028 H 0 0 0 0 0 0 2.9160 1.6135 -2.8949 H 0 0 0 0 0 0 1.4449 1.6972 -0.8959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01218011 > 7.41176 > 0.000143637 > 1 > ZINC01218011-1416 $$$$ ZINC01218179 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.4945 1.3036 2.6866 C 0 0 0 0 0 0 -5.8941 2.5156 2.0352 C 0 0 0 0 0 0 -6.5633 3.7501 1.7385 C 0 0 0 0 0 0 -7.8627 4.2834 1.8998 C 0 0 0 0 0 0 -8.1668 5.5924 1.4690 C 0 0 0 0 0 0 -7.1768 6.3974 0.8668 C 0 0 0 0 0 0 -5.8727 5.8928 0.6931 C 0 0 0 0 0 0 -5.5971 4.5873 1.1307 C 0 0 0 0 0 0 -4.3978 3.9183 1.0527 O 0 0 0 0 0 0 -4.5891 2.6662 1.6014 C 0 0 0 0 0 0 -3.4246 1.7480 1.6313 C 0 0 0 0 0 0 -3.5179 0.6251 2.1229 O 0 0 0 0 0 0 -2.3057 2.2637 1.0973 N 0 0 0 0 0 0 -1.0089 1.6975 0.9537 C 0 0 0 0 0 0 -0.7415 0.3141 1.0663 C 0 0 0 0 0 0 0.5663 -0.1732 0.8942 C 0 0 0 0 0 0 1.6278 0.7139 0.6004 C 0 0 0 0 0 0 1.3744 2.0979 0.4803 C 0 0 0 0 0 0 0.0520 2.5781 0.6536 C 0 0 0 0 0 0 2.4569 2.9078 0.1937 O 0 0 0 0 0 0 2.2436 4.3072 0.0809 C 0 0 0 0 0 0 2.9765 0.3126 0.4137 N 0 0 0 0 0 0 3.5398 -0.9040 0.4016 C 0 0 0 0 0 0 2.9418 -1.9666 0.5626 O 0 0 0 0 0 0 4.9977 -0.8957 0.1675 C 0 0 0 0 0 0 5.8912 -1.9291 0.0908 C 0 0 0 0 0 0 7.1683 -1.3494 -0.1513 C 0 0 0 0 0 0 6.9637 -0.0000 -0.2056 C 0 0 0 0 0 0 5.6478 0.2944 -0.0137 O 0 0 0 0 0 0 -9.7606 6.2125 1.6802 Cl 0 0 0 0 0 0 -5.9783 1.0587 3.6155 H 0 0 0 0 0 0 -7.5477 1.4514 2.9256 H 0 0 0 0 0 0 -6.4250 0.4310 2.0360 H 0 0 0 0 0 0 -8.6321 3.6821 2.3579 H 0 0 0 0 0 0 -7.4253 7.3981 0.5418 H 0 0 0 0 0 0 -5.1005 6.4906 0.2349 H 0 0 0 0 0 0 -2.4311 3.2176 0.7939 H 0 0 0 0 0 0 -1.5219 -0.4016 1.2777 H 0 0 0 0 0 0 0.7234 -1.2361 0.9938 H 0 0 0 0 0 0 -0.1656 3.6305 0.5643 H 0 0 0 0 0 0 1.5567 4.5416 -0.7335 H 0 0 0 0 0 0 1.8613 4.7291 1.0114 H 0 0 0 0 0 0 3.1916 4.7987 -0.1374 H 0 0 0 0 0 0 3.6218 1.0719 0.2481 H 0 0 0 0 0 0 5.6407 -2.9749 0.1985 H 0 0 0 0 0 0 8.1153 -1.8560 -0.2703 H 0 0 0 0 0 0 7.6110 0.8510 -0.3641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC01218179 > 10.7066 > 0.000146337 > 1 > ZINC01218179-1417 $$$$ ZINC01218271 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.2543 6.1954 1.2495 C 0 0 0 0 0 0 8.2021 5.1328 0.1670 C 0 0 0 0 0 0 7.0138 4.4017 -0.0439 C 0 0 0 0 0 0 6.9374 3.4091 -1.0416 C 0 0 0 0 0 0 8.0797 3.1511 -1.8391 C 0 0 0 0 0 0 9.2677 3.8781 -1.6327 C 0 0 0 0 0 0 9.3341 4.8670 -0.6341 C 0 0 0 0 0 0 10.8078 5.7393 -0.4088 Cl 0 0 0 0 0 0 5.7356 2.7494 -1.1720 O 0 0 0 0 0 0 5.6316 1.7299 -2.1675 C 0 0 0 0 0 0 4.2268 1.1228 -2.1428 C 0 0 0 0 0 0 3.9287 0.2631 -2.9683 O 0 0 0 0 0 0 3.3995 1.6018 -1.1980 N 0 0 0 0 0 0 2.0487 1.2668 -0.9050 C 0 0 0 0 0 0 1.4189 0.0864 -1.3603 C 0 0 0 0 0 0 0.0835 -0.1857 -1.0137 C 0 0 0 0 0 0 -0.6423 0.7154 -0.2005 C 0 0 0 0 0 0 -0.0242 1.8965 0.2654 C 0 0 0 0 0 0 1.3231 2.1595 -0.0882 C 0 0 0 0 0 0 -0.7912 2.7334 1.0536 O 0 0 0 0 0 0 -0.2083 3.9391 1.5257 C 0 0 0 0 0 0 -1.9920 0.5249 0.1962 N 0 0 0 0 0 0 -2.8359 -0.4956 -0.0133 C 0 0 0 0 0 0 -2.5693 -1.5238 -0.6331 O 0 0 0 0 0 0 -4.1755 -0.3066 0.5782 C 0 0 0 0 0 0 -5.2745 -1.1216 0.5676 C 0 0 0 0 0 0 -6.2949 -0.4431 1.2915 C 0 0 0 0 0 0 -5.7455 0.7409 1.6938 C 0 0 0 0 0 0 -4.4556 0.8411 1.2685 O 0 0 0 0 0 0 9.0271 5.9538 1.9799 H 0 0 0 0 0 0 8.4864 7.1679 0.8144 H 0 0 0 0 0 0 7.3043 6.2791 1.7775 H 0 0 0 0 0 0 6.1450 4.6005 0.5660 H 0 0 0 0 0 0 8.0751 2.4026 -2.6165 H 0 0 0 0 0 0 10.1355 3.6775 -2.2436 H 0 0 0 0 0 0 6.3550 0.9342 -1.9830 H 0 0 0 0 0 0 5.8131 2.1414 -3.1616 H 0 0 0 0 0 0 3.8189 2.3420 -0.6537 H 0 0 0 0 0 0 1.9390 -0.6344 -1.9732 H 0 0 0 0 0 0 -0.3571 -1.0965 -1.3884 H 0 0 0 0 0 0 1.8175 3.0533 0.2573 H 0 0 0 0 0 0 0.6520 3.7419 2.1668 H 0 0 0 0 0 0 0.0939 4.5861 0.7010 H 0 0 0 0 0 0 -0.9420 4.4846 2.1193 H 0 0 0 0 0 0 -2.3796 1.2808 0.7426 H 0 0 0 0 0 0 -5.3236 -2.0902 0.0906 H 0 0 0 0 0 0 -7.3022 -0.7793 1.4916 H 0 0 0 0 0 0 -6.1136 1.5844 2.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC01218271 > 8.22951 > 9.24192e-05 > 1 > ZINC01218271-1418 $$$$ ZINC01222988 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.1655 1.5134 1.5891 C 0 0 0 0 0 0 -2.6637 1.6017 0.1389 C 0 0 0 0 0 0 -1.2955 2.0987 0.0450 N 0 0 0 0 0 0 -0.1516 1.4254 -0.2194 C 0 0 0 0 0 0 0.9196 2.2241 -0.2768 N 0 0 0 0 0 0 0.4598 3.4956 -0.0341 N 0 0 0 0 0 0 -0.8563 3.3699 0.1431 C 0 0 0 0 0 0 -1.9467 4.7189 0.4551 S 0 0 0 0 0 0 -0.7091 6.0290 0.7320 C 0 0 0 0 0 0 -1.2963 7.3816 1.1621 C 0 0 0 0 0 0 -2.3865 7.3728 1.7371 O 0 0 0 0 0 0 -0.5867 8.5239 0.9238 N 0 0 0 0 0 0 0.8779 8.4629 0.7527 C 0 0 0 0 0 0 1.5749 9.4418 1.7030 C 0 0 0 0 0 0 1.1165 10.8774 1.4531 C 0 0 0 0 0 0 -0.3760 10.9885 1.1971 C 0 0 0 0 0 0 -1.1808 9.8423 0.9387 C 0 0 0 0 0 0 -2.5554 10.0494 0.6440 C 0 0 0 0 0 0 -3.1178 11.3391 0.6483 C 0 0 0 0 0 0 -2.3153 12.4557 0.9318 C 0 0 0 0 0 0 -0.9474 12.2784 1.1988 C 0 0 0 0 0 0 -0.0484 -0.0123 -0.4533 C 0 0 0 0 0 0 -0.5283 -0.9388 0.4971 C 0 0 0 0 0 0 -0.4296 -2.3228 0.2539 C 0 0 0 0 0 0 0.1553 -2.7886 -0.9398 C 0 0 0 0 0 0 0.6436 -1.8687 -1.8882 C 0 0 0 0 0 0 0.5441 -0.4851 -1.6431 C 0 0 0 0 0 0 0.2486 -4.1034 -1.1717 N 0 0 0 0 0 0 -2.5383 0.8641 2.1986 H 0 0 0 0 0 0 -3.1855 2.4946 2.0646 H 0 0 0 0 0 0 -4.1806 1.1168 1.6217 H 0 0 0 0 0 0 -3.3101 2.2635 -0.4390 H 0 0 0 0 0 0 -2.7259 0.6259 -0.3431 H 0 0 0 0 0 0 -0.0183 5.6949 1.5064 H 0 0 0 0 0 0 -0.1498 6.1496 -0.1961 H 0 0 0 0 0 0 1.3126 7.4821 0.9390 H 0 0 0 0 0 0 1.1149 8.7111 -0.2829 H 0 0 0 0 0 0 1.3308 9.1633 2.7295 H 0 0 0 0 0 0 2.6595 9.3716 1.6139 H 0 0 0 0 0 0 1.3965 11.5113 2.2955 H 0 0 0 0 0 0 1.6296 11.2754 0.5767 H 0 0 0 0 0 0 -3.2090 9.2238 0.4041 H 0 0 0 0 0 0 -4.1681 11.4683 0.4310 H 0 0 0 0 0 0 -2.7459 13.4465 0.9349 H 0 0 0 0 0 0 -0.3321 13.1433 1.4002 H 0 0 0 0 0 0 -0.9655 -0.5913 1.4200 H 0 0 0 0 0 0 -0.8037 -3.0179 0.9913 H 0 0 0 0 0 0 1.0974 -2.2114 -2.8067 H 0 0 0 0 0 0 0.9240 0.2188 -2.3697 H 0 0 0 0 0 0 0.7853 -4.4540 -1.9520 H 0 0 0 0 0 0 0.0354 -4.7746 -0.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01222988 > 36.8663 > 0.000135 > 1 > ZINC01222988-1419 $$$$ ZINC01223617 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.3411 3.8152 0.1586 C 0 0 0 0 0 0 -9.4156 5.0333 0.2250 C 0 0 0 0 0 0 -8.0683 4.5983 0.1687 O 0 0 0 0 0 0 -7.0767 5.5096 0.2117 C 0 0 0 0 0 0 -7.2733 6.7228 0.3006 O 0 0 0 0 0 0 -5.7180 4.8965 0.1413 C 0 0 0 0 0 0 -4.5793 5.7318 0.1706 C 0 0 0 0 0 0 -3.2819 5.1870 0.1048 C 0 0 0 0 0 0 -3.0984 3.7878 0.0007 C 0 0 0 0 0 0 -4.2337 2.9510 -0.0169 C 0 0 0 0 0 0 -5.5305 3.4971 0.0484 C 0 0 0 0 0 0 -1.8258 3.1559 -0.0519 N 0 0 0 0 0 0 -0.6225 3.6688 -0.3755 C 0 0 0 0 0 0 -0.4249 4.8549 -0.6368 O 0 0 0 0 0 0 0.5244 2.7259 -0.3481 C 0 0 0 0 0 0 1.8668 2.9451 -0.1039 C 0 0 0 0 0 0 2.6442 1.7246 -0.2063 C 0 0 0 0 0 0 4.0118 1.4264 -0.0265 C 0 0 0 0 0 0 4.4926 0.1131 -0.1982 C 0 0 0 0 0 0 5.8614 -0.1695 -0.0155 C 0 0 0 0 0 0 6.3425 -1.4805 -0.1867 C 0 0 0 0 0 0 5.4536 -2.5229 -0.5434 C 0 0 0 0 0 0 4.0883 -2.2201 -0.7211 C 0 0 0 0 0 0 3.5822 -0.9144 -0.5550 C 0 0 0 0 0 0 2.2636 -0.6805 -0.7368 N 0 0 0 0 0 0 1.8394 0.6035 -0.5610 C 0 0 0 0 0 0 0.1606 1.0651 -0.7602 S 0 0 0 0 0 0 5.8342 -3.8344 -0.7322 O 0 0 0 0 0 0 7.2036 -4.1686 -0.5606 C 0 0 0 0 0 0 2.4765 4.1698 0.2249 N 0 0 0 0 0 0 -10.1912 3.2593 -0.7672 H 0 0 0 0 0 0 -10.1572 3.1374 0.9924 H 0 0 0 0 0 0 -11.3866 4.1206 0.1999 H 0 0 0 0 0 0 -9.5878 5.5873 1.1490 H 0 0 0 0 0 0 -9.6218 5.7089 -0.6066 H 0 0 0 0 0 0 -4.6953 6.8041 0.2467 H 0 0 0 0 0 0 -2.4438 5.8663 0.1443 H 0 0 0 0 0 0 -4.1229 1.8787 -0.0876 H 0 0 0 0 0 0 -6.3778 2.8270 0.0263 H 0 0 0 0 0 0 -1.8292 2.1633 0.1174 H 0 0 0 0 0 0 4.6900 2.2201 0.2480 H 0 0 0 0 0 0 6.5505 0.6166 0.2572 H 0 0 0 0 0 0 7.3964 -1.6608 -0.0388 H 0 0 0 0 0 0 3.4071 -3.0127 -0.9930 H 0 0 0 0 0 0 7.8371 -3.6296 -1.2663 H 0 0 0 0 0 0 7.5392 -3.9648 0.4571 H 0 0 0 0 0 0 7.3390 -5.2344 -0.7445 H 0 0 0 0 0 0 1.8888 4.9895 0.0973 H 0 0 0 0 0 0 3.4443 4.3267 -0.0111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01223617 > 34.711 > 8.72412e-05 > 1 > ZINC01223617-1420 $$$$ ZINC01223969 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2515 5.6524 1.5726 C 0 0 0 0 0 0 -1.4092 4.7232 1.2491 C 0 0 0 0 0 0 -2.7273 5.2192 1.3150 C 0 0 0 0 0 0 -3.8161 4.3814 1.0172 C 0 0 0 0 0 0 -3.5936 3.0389 0.6634 C 0 0 0 0 0 0 -2.2825 2.5238 0.5978 C 0 0 0 0 0 0 -1.1800 3.3774 0.8698 C 0 0 0 0 0 0 0.1563 2.9064 0.8446 N 0 0 0 0 0 0 0.8374 2.5011 -0.2395 C 0 0 0 0 0 0 0.3337 2.3729 -1.3528 O 0 0 0 0 0 0 2.3300 2.1935 -0.0539 C 0 0 1 0 0 0 2.5689 1.3809 -0.7413 H 0 0 0 0 0 0 3.1827 3.4074 -0.4547 C 0 0 0 0 0 0 2.7625 1.6175 1.6202 S 0 0 0 0 0 0 1.6562 0.2355 1.7738 C 0 0 0 0 0 0 1.6511 -0.6314 0.7548 N 0 0 0 0 0 0 0.7310 -1.6112 0.9812 C 0 0 0 0 0 0 -0.0853 -1.6866 2.1424 C 0 0 0 0 0 0 -0.9139 -2.8535 1.9812 C 0 0 0 0 0 0 -1.9204 -3.4827 2.7498 C 0 0 0 0 0 0 -2.5592 -4.6494 2.2901 C 0 0 0 0 0 0 -2.2021 -5.2089 1.0498 C 0 0 0 0 0 0 -1.2041 -4.6031 0.2638 C 0 0 0 0 0 0 -0.5637 -3.4353 0.7232 C 0 0 0 0 0 0 0.4367 -2.6669 0.1308 N 0 0 0 0 0 0 0.8754 -2.8315 -0.7631 H 0 0 0 0 0 0 -3.5197 -5.2348 3.0420 F 0 0 0 0 0 0 0.0282 -0.7542 3.0985 N 0 0 0 0 0 0 0.9225 0.2305 2.8968 N 0 0 0 0 0 0 -2.0985 1.0557 0.2542 C 0 0 0 0 0 0 0.4358 5.7101 0.7279 H 0 0 0 0 0 0 -0.5993 6.6626 1.7891 H 0 0 0 0 0 0 0.2954 5.2913 2.4437 H 0 0 0 0 0 0 -2.9119 6.2467 1.5926 H 0 0 0 0 0 0 -4.8242 4.7666 1.0669 H 0 0 0 0 0 0 -4.4392 2.4019 0.4488 H 0 0 0 0 0 0 0.6989 3.0524 1.6827 H 0 0 0 0 0 0 4.2441 3.1598 -0.4415 H 0 0 0 0 0 0 3.0257 4.2459 0.2244 H 0 0 0 0 0 0 2.9368 3.7450 -1.4628 H 0 0 0 0 0 0 -2.2035 -3.0616 3.7032 H 0 0 0 0 0 0 -2.6987 -6.1043 0.7057 H 0 0 0 0 0 0 -0.9359 -5.0383 -0.6881 H 0 0 0 0 0 0 -1.3162 0.6116 0.8660 H 0 0 0 0 0 0 -3.0135 0.4905 0.4308 H 0 0 0 0 0 0 -1.8275 0.9432 -0.7954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01223969 > 11_R_14_9_13_12 > -9.86585 > 9.18019e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC01223969-1421 $$$$ ZINC01224301 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9061 1.7012 0.0183 C 0 0 0 0 0 0 -0.6045 0.2168 -0.0800 C 0 0 0 0 0 0 -0.5784 -0.4125 -1.3434 C 0 0 0 0 0 0 -0.2993 -1.7902 -1.4484 C 0 0 0 0 0 0 -0.0446 -2.5513 -0.2909 C 0 0 0 0 0 0 -0.0706 -1.9288 0.9713 C 0 0 0 0 0 0 -0.3475 -0.5524 1.0777 C 0 0 0 0 0 0 -0.3607 0.0315 2.3685 N 0 0 0 0 0 0 -0.5640 1.0138 2.4391 H 0 0 0 0 0 0 -0.1125 -0.6108 3.5256 C 0 0 0 0 0 0 -0.1338 0.0196 4.5804 O 0 0 0 0 0 0 0.1854 -2.0516 3.4223 C 0 0 0 0 0 0 0.1855 -2.6570 2.2138 C 0 0 0 0 0 0 0.4067 -2.8468 4.7086 C 0 0 0 0 0 0 1.8238 -3.1749 4.9741 N 0 0 0 0 0 0 2.6590 -2.0150 5.3415 C 0 0 0 0 0 0 2.6923 -1.7809 6.8582 C 0 0 0 0 0 0 3.8089 -2.4628 7.3891 O 0 0 0 0 0 0 2.3477 -4.4360 4.8204 C 0 0 0 0 0 0 1.6283 -5.6999 3.9866 S 0 0 0 0 0 0 3.4996 -4.5756 5.5235 N 0 0 0 0 0 0 4.3119 -5.7871 5.5968 C 0 0 0 0 0 0 5.6077 -5.5959 6.3677 C 0 0 0 0 0 0 6.3211 -4.3776 6.3094 C 0 0 0 0 0 0 7.5246 -4.2249 7.0250 C 0 0 0 0 0 0 8.0257 -5.2898 7.7978 C 0 0 0 0 0 0 7.3230 -6.5087 7.8530 C 0 0 0 0 0 0 6.1189 -6.6613 7.1382 C 0 0 0 0 0 0 -0.0701 2.2298 0.4771 H 0 0 0 0 0 0 -1.0792 2.1377 -0.9657 H 0 0 0 0 0 0 -1.7991 1.8689 0.6210 H 0 0 0 0 0 0 -0.7720 0.1569 -2.2412 H 0 0 0 0 0 0 -0.2807 -2.2648 -2.4189 H 0 0 0 0 0 0 0.1692 -3.6072 -0.3742 H 0 0 0 0 0 0 0.3686 -3.7173 2.1351 H 0 0 0 0 0 0 0.0239 -2.2779 5.5566 H 0 0 0 0 0 0 -0.2246 -3.7347 4.6799 H 0 0 0 0 0 0 3.6646 -2.0882 4.9232 H 0 0 0 0 0 0 2.2422 -1.1232 4.8776 H 0 0 0 0 0 0 2.8140 -0.7158 7.0619 H 0 0 0 0 0 0 1.7672 -2.0963 7.3442 H 0 0 0 0 0 0 3.8724 -2.2726 8.3162 H 0 0 0 0 0 0 3.7698 -3.7928 6.1200 H 0 0 0 0 0 0 3.7270 -6.5800 6.0655 H 0 0 0 0 0 0 4.5633 -6.1234 4.5897 H 0 0 0 0 0 0 5.9517 -3.5520 5.7183 H 0 0 0 0 0 0 8.0634 -3.2897 6.9790 H 0 0 0 0 0 0 8.9495 -5.1726 8.3455 H 0 0 0 0 0 0 7.7082 -7.3277 8.4429 H 0 0 0 0 0 0 5.5881 -7.6014 7.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01224301 > -0.262967 > 7.60132e-05 > 1 > ZINC01224301-1422 $$$$ ZINC01224345 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0977 16.0294 -2.1212 C 0 0 0 0 0 0 -1.1977 15.4961 -0.7019 C 0 0 0 0 0 0 -1.5486 16.3942 0.3265 C 0 0 0 0 0 0 -1.6672 15.9466 1.6523 C 0 0 0 0 0 0 -1.4358 14.5961 1.9617 C 0 0 0 0 0 0 -1.0701 13.6804 0.9471 C 0 0 0 0 0 0 -0.9518 14.1313 -0.3948 C 0 0 0 0 0 0 -0.5628 13.1394 -1.4884 C 0 0 0 0 0 0 -0.8587 12.2981 1.2097 N 0 0 0 0 0 0 -0.5574 11.6661 2.3573 C 0 0 0 0 0 0 -0.4174 12.2187 3.4450 O 0 0 0 0 0 0 -0.3749 10.1511 2.2729 C 0 0 0 0 0 0 -0.3059 9.4800 0.5759 S 0 0 0 0 0 0 -0.0780 7.7869 0.9851 C 0 0 0 0 0 0 -0.0253 7.2131 2.1875 N 0 0 0 0 0 0 0.1654 5.8718 1.9479 N 0 0 0 0 0 0 0.2132 5.7347 0.6175 C 0 0 0 0 0 0 0.0636 6.9150 -0.0423 O 0 0 0 0 0 0 0.3992 4.5111 -0.1592 C 0 0 0 0 0 0 0.4246 4.5436 -1.5725 C 0 0 0 0 0 0 0.6048 3.3549 -2.3069 C 0 0 0 0 0 0 0.7605 2.1284 -1.6339 C 0 0 0 0 0 0 0.7365 2.0883 -0.2276 C 0 0 0 0 0 0 0.5564 3.2759 0.5080 C 0 0 0 0 0 0 0.8886 0.8938 0.4112 O 0 0 0 0 0 0 -0.0701 15.9685 -2.4802 H 0 0 0 0 0 0 -1.7409 15.4597 -2.7923 H 0 0 0 0 0 0 -1.4069 17.0734 -2.1778 H 0 0 0 0 0 0 -1.7344 17.4354 0.1050 H 0 0 0 0 0 0 -1.9425 16.6378 2.4353 H 0 0 0 0 0 0 -1.5550 14.2837 2.9881 H 0 0 0 0 0 0 -1.3947 12.4659 -1.6948 H 0 0 0 0 0 0 -0.2807 13.6159 -2.4250 H 0 0 0 0 0 0 0.2958 12.5432 -1.1779 H 0 0 0 0 0 0 -0.8655 11.6939 0.4021 H 0 0 0 0 0 0 -1.1956 9.6792 2.8142 H 0 0 0 0 0 0 0.5445 9.8888 2.7980 H 0 0 0 0 0 0 0.3062 5.4788 -2.1011 H 0 0 0 0 0 0 0.6239 3.3816 -3.3868 H 0 0 0 0 0 0 0.8989 1.2160 -2.1964 H 0 0 0 0 0 0 0.5372 3.2501 1.5881 H 0 0 0 0 0 0 0.8619 0.9520 1.3541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01224345 > -19.7432 > 9.56177e-05 > 1 > ZINC01224345-1423 $$$$ ZINC01224347 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6024 17.5166 1.7765 C 0 0 0 0 0 0 -1.4654 16.1075 1.2287 C 0 0 0 0 0 0 -1.2335 15.9204 -0.1490 C 0 0 0 0 0 0 -1.1016 14.6258 -0.6845 C 0 0 0 0 0 0 -1.1964 13.4930 0.1573 C 0 0 0 0 0 0 -1.4351 13.6847 1.5347 C 0 0 0 0 0 0 -1.5681 14.9804 2.0769 C 0 0 0 0 0 0 -1.8198 15.1443 3.5653 C 0 0 0 0 0 0 -1.0861 12.1496 -0.2956 N 0 0 0 0 0 0 -0.7106 11.6551 -1.4884 C 0 0 0 0 0 0 -0.3752 12.3394 -2.4522 O 0 0 0 0 0 0 -0.7003 10.1246 -1.6256 C 0 0 2 0 0 0 0.3318 9.8815 -1.8803 H 0 0 0 0 0 0 -1.6092 9.6775 -2.7854 C 0 0 0 0 0 0 -1.1244 9.2417 -0.0770 S 0 0 0 0 0 0 -0.3098 7.7071 -0.3601 C 0 0 0 0 0 0 0.4572 7.3289 -1.3836 N 0 0 0 0 0 0 0.8384 6.0370 -1.1043 N 0 0 0 0 0 0 0.2750 5.7293 0.0695 C 0 0 0 0 0 0 -0.4614 6.7492 0.5869 O 0 0 0 0 0 0 0.3653 4.4757 0.8148 C 0 0 0 0 0 0 -0.3038 4.3142 2.0498 C 0 0 0 0 0 0 -0.2066 3.0992 2.7564 C 0 0 0 0 0 0 0.5590 2.0400 2.2333 C 0 0 0 0 0 0 1.2277 2.1936 1.0049 C 0 0 0 0 0 0 1.1314 3.4076 0.2974 C 0 0 0 0 0 0 1.9656 1.1598 0.5099 O 0 0 0 0 0 0 -0.8354 17.7112 2.5262 H 0 0 0 0 0 0 -1.4952 18.2622 0.9883 H 0 0 0 0 0 0 -2.5815 17.6546 2.2355 H 0 0 0 0 0 0 -1.1557 16.7707 -0.8106 H 0 0 0 0 0 0 -0.9330 14.5339 -1.7462 H 0 0 0 0 0 0 -1.5147 12.8286 2.1885 H 0 0 0 0 0 0 -1.0170 15.7197 4.0265 H 0 0 0 0 0 0 -2.7627 15.6637 3.7377 H 0 0 0 0 0 0 -1.8726 14.1800 4.0711 H 0 0 0 0 0 0 -1.3024 11.4342 0.3829 H 0 0 0 0 0 0 -2.6570 9.8900 -2.5711 H 0 0 0 0 0 0 -1.3514 10.1928 -3.7120 H 0 0 0 0 0 0 -1.5161 8.6091 -2.9777 H 0 0 0 0 0 0 -0.8948 5.1197 2.4621 H 0 0 0 0 0 0 -0.7186 2.9775 3.6999 H 0 0 0 0 0 0 0.6342 1.1076 2.7746 H 0 0 0 0 0 0 1.6431 3.5304 -0.6465 H 0 0 0 0 0 0 2.3825 1.3426 -0.3182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01224347 > 12_S_15_10_14_13 > -14.6607 > 6.20246e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC01224347-1424 $$$$ ZINC01224423 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2804 1.3725 0.9344 C 0 0 0 0 0 0 -1.0233 2.1225 0.5458 C 0 0 0 0 0 0 0.1386 1.4141 0.1858 C 0 0 0 0 0 0 1.3158 2.1008 -0.1762 C 0 0 0 0 0 0 1.3194 3.5209 -0.1986 C 0 0 0 0 0 0 0.1575 4.2329 0.1881 C 0 0 0 0 0 0 -1.0085 3.5299 0.5532 C 0 0 0 0 0 0 0.1393 5.7523 0.1988 C 0 0 0 0 0 0 2.4818 4.2629 -0.5252 N 0 0 0 0 0 0 3.0879 4.3189 -1.7215 C 0 0 0 0 0 0 2.7904 3.6057 -2.6764 O 0 0 0 0 0 0 4.2316 5.3198 -1.8651 C 0 0 0 0 0 0 4.1839 6.6929 -0.6646 S 0 0 0 0 0 0 5.6033 7.5632 -1.2229 C 0 0 0 0 0 0 6.4748 7.2272 -2.1744 N 0 0 0 0 0 0 7.3952 8.2474 -2.2089 N 0 0 0 0 0 0 7.0152 9.1294 -1.2734 C 0 0 0 0 0 0 5.8858 8.7423 -0.6180 O 0 0 0 0 0 0 7.6552 10.3984 -0.9012 C 0 0 0 0 0 0 7.0768 11.1866 0.1231 C 0 0 0 0 0 0 7.6573 12.4092 0.5116 C 0 0 0 0 0 0 8.8282 12.8612 -0.1213 C 0 0 0 0 0 0 9.4152 12.0900 -1.1405 C 0 0 0 0 0 0 8.8409 10.8656 -1.5356 C 0 0 0 0 0 0 9.4711 10.1742 -2.5338 O 0 0 0 0 0 0 2.5523 1.2855 -0.5164 C 0 0 0 0 0 0 -2.2809 1.1687 2.0053 H 0 0 0 0 0 0 -3.1712 1.9532 0.6935 H 0 0 0 0 0 0 -2.3459 0.4226 0.4030 H 0 0 0 0 0 0 0.1287 0.3339 0.1928 H 0 0 0 0 0 0 -1.8990 4.0712 0.8378 H 0 0 0 0 0 0 0.3991 6.1412 -0.7864 H 0 0 0 0 0 0 -0.8464 6.1379 0.4597 H 0 0 0 0 0 0 0.8546 6.1381 0.9251 H 0 0 0 0 0 0 2.7547 4.9845 0.1244 H 0 0 0 0 0 0 5.1736 4.7801 -1.7637 H 0 0 0 0 0 0 4.2053 5.7289 -2.8760 H 0 0 0 0 0 0 6.1770 10.8591 0.6233 H 0 0 0 0 0 0 7.2042 13.0002 1.2952 H 0 0 0 0 0 0 9.2782 13.7987 0.1725 H 0 0 0 0 0 0 10.3153 12.4397 -1.6257 H 0 0 0 0 0 0 9.0416 9.3570 -2.7658 H 0 0 0 0 0 0 2.6540 1.1907 -1.5976 H 0 0 0 0 0 0 3.4543 1.7522 -0.1218 H 0 0 0 0 0 0 2.4904 0.2822 -0.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01224423 > -2.57586 > 0.000101537 > 1 > ZINC01224423-1425 $$$$ ZINC01224437 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.7271 -1.6170 -3.1228 C 0 0 0 0 0 0 -3.1136 -2.4191 -1.8913 C 0 0 0 0 0 0 -4.0031 -3.5041 -2.0291 C 0 0 0 0 0 0 -4.3815 -4.2580 -0.9043 C 0 0 0 0 0 0 -3.8631 -3.9381 0.3630 C 0 0 0 0 0 0 -2.9674 -2.8601 0.5191 C 0 0 0 0 0 0 -2.6075 -2.0797 -0.6121 C 0 0 0 0 0 0 -1.6893 -1.0046 -0.5185 N 0 0 0 0 0 0 -1.8777 0.1596 0.1220 C 0 0 0 0 0 0 -2.8460 0.3862 0.8450 O 0 0 0 0 0 0 -0.7957 1.2357 -0.0615 C 0 0 2 0 0 0 -0.2555 1.2438 0.8855 H 0 0 0 0 0 0 -1.4262 2.6243 -0.2802 C 0 0 0 0 0 0 0.3947 0.8457 -1.3984 S 0 0 0 0 0 0 1.7871 1.7751 -0.8551 C 0 0 0 0 0 0 1.9642 2.4519 0.2805 N 0 0 0 0 0 0 3.2286 2.9876 0.1994 N 0 0 0 0 0 0 3.7246 2.5925 -0.9789 C 0 0 0 0 0 0 2.8563 1.8208 -1.6866 O 0 0 0 0 0 0 5.0367 2.8882 -1.5547 C 0 0 0 0 0 0 5.4027 2.3863 -2.8246 C 0 0 0 0 0 0 6.6695 2.6785 -3.3676 C 0 0 0 0 0 0 7.5802 3.4735 -2.6477 C 0 0 0 0 0 0 7.2248 3.9783 -1.3817 C 0 0 0 0 0 0 5.9577 3.6857 -0.8391 C 0 0 0 0 0 0 8.8016 3.7478 -3.1854 O 0 0 0 0 0 0 -2.4046 -2.5813 1.9030 C 0 0 0 0 0 0 -1.6559 -1.6946 -3.3089 H 0 0 0 0 0 0 -3.2497 -1.9726 -4.0109 H 0 0 0 0 0 0 -2.9812 -0.5655 -2.9851 H 0 0 0 0 0 0 -4.4043 -3.7632 -2.9980 H 0 0 0 0 0 0 -5.0666 -5.0861 -1.0139 H 0 0 0 0 0 0 -4.1540 -4.5308 1.2180 H 0 0 0 0 0 0 -0.9131 -1.0108 -1.1628 H 0 0 0 0 0 0 -1.9956 2.6575 -1.2094 H 0 0 0 0 0 0 -2.1070 2.8836 0.5321 H 0 0 0 0 0 0 -0.6686 3.4062 -0.3225 H 0 0 0 0 0 0 4.7159 1.7745 -3.3911 H 0 0 0 0 0 0 6.9438 2.2922 -4.3388 H 0 0 0 0 0 0 7.9132 4.5900 -0.8171 H 0 0 0 0 0 0 5.6911 4.0762 0.1330 H 0 0 0 0 0 0 9.3509 4.2877 -2.6383 H 0 0 0 0 0 0 -2.9582 -1.7710 2.3777 H 0 0 0 0 0 0 -2.4800 -3.4602 2.5431 H 0 0 0 0 0 0 -1.3529 -2.3007 1.8526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01224437 > 11_S_14_9_13_12 > -12.6575 > 0.000126545 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC01224437-1426 $$$$ ZINC01225062 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.6803 17.8151 2.6378 C 0 0 0 0 0 0 7.0833 16.4156 2.5825 C 0 0 0 0 0 0 7.1164 15.7106 3.5872 O 0 0 0 0 0 0 6.5645 16.0483 1.3981 N 0 0 0 0 0 0 5.9387 14.8270 1.0245 C 0 0 0 0 0 0 5.7911 14.5737 -0.3549 C 0 0 0 0 0 0 5.1680 13.3955 -0.8080 C 0 0 0 0 0 0 4.6663 12.4506 0.1175 C 0 0 0 0 0 0 4.8130 12.7036 1.4967 C 0 0 0 0 0 0 5.4359 13.8819 1.9498 C 0 0 0 0 0 0 4.0392 11.2313 -0.2556 N 0 0 0 0 0 0 3.5259 10.8468 -1.4375 C 0 0 0 0 0 0 3.5132 11.5414 -2.4505 O 0 0 0 0 0 0 2.9150 9.4461 -1.4935 C 0 0 0 0 0 0 2.7483 8.6160 0.1270 S 0 0 0 0 0 0 2.0180 7.1003 -0.4064 C 0 0 0 0 0 0 1.7786 6.7840 -1.6788 N 0 0 0 0 0 0 1.2151 5.5304 -1.6455 N 0 0 0 0 0 0 1.1790 5.1761 -0.3576 C 0 0 0 0 0 0 1.6451 6.1423 0.4643 N 0 0 0 0 0 0 1.7254 6.1531 1.9161 C 0 0 0 0 0 0 0.6224 3.8977 0.0694 C 0 0 0 0 0 0 -0.5748 3.3312 -0.2847 C 0 0 0 0 0 0 -0.7830 2.0516 0.3111 C 0 0 0 0 0 0 0.2657 1.6561 1.1012 C 0 0 0 0 0 0 1.5396 2.8472 1.1209 S 0 0 0 0 0 0 6.9288 18.5636 2.3868 H 0 0 0 0 0 0 8.0501 18.0297 3.6410 H 0 0 0 0 0 0 8.5153 17.9033 1.9429 H 0 0 0 0 0 0 6.6702 16.7222 0.6574 H 0 0 0 0 0 0 6.1617 15.2767 -1.0862 H 0 0 0 0 0 0 5.0935 13.2375 -1.8732 H 0 0 0 0 0 0 4.4418 11.9994 2.2267 H 0 0 0 0 0 0 5.5092 14.0397 3.0151 H 0 0 0 0 0 0 3.9065 10.5523 0.4800 H 0 0 0 0 0 0 3.5331 8.8338 -2.1510 H 0 0 0 0 0 0 1.9317 9.5216 -1.9595 H 0 0 0 0 0 0 2.6986 5.7762 2.2305 H 0 0 0 0 0 0 1.5928 7.1657 2.2969 H 0 0 0 0 0 0 0.9417 5.5268 2.3424 H 0 0 0 0 0 0 -1.2941 3.7913 -0.9471 H 0 0 0 0 0 0 -1.6794 1.4736 0.1351 H 0 0 0 0 0 0 0.3755 0.7376 1.6609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC01225062 > -12.8317 > 6.59743e-05 > 1 > ZINC01225062-1427 $$$$ ZINC01233948 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3856 -0.6360 -0.5820 C 0 0 0 0 0 0 -3.5133 -1.4596 -0.3877 C 0 0 0 0 0 0 -4.7563 -0.8797 -0.0690 C 0 0 0 0 0 0 -4.8793 0.5155 0.0694 C 0 0 0 0 0 0 -3.7521 1.3379 -0.1299 C 0 0 0 0 0 0 -2.4966 0.7693 -0.4445 C 0 0 0 0 0 0 -1.3129 1.6660 -0.6701 C 0 0 0 0 0 0 -1.4489 2.7739 -1.1862 O 0 0 0 0 0 0 -0.1422 1.1971 -0.2128 N 0 0 0 0 0 0 1.0310 1.8643 -0.3254 N 0 0 0 0 0 0 2.0804 1.3236 0.1830 C 0 0 0 0 0 0 3.4182 1.9513 0.1265 C 0 0 0 0 0 0 4.4874 1.2403 0.7165 C 0 0 0 0 0 0 5.7945 1.7611 0.7086 C 0 0 0 0 0 0 6.0531 3.0052 0.1087 C 0 0 0 0 0 0 5.0009 3.7268 -0.4828 C 0 0 0 0 0 0 3.6895 3.2123 -0.4790 C 0 0 0 0 0 0 2.7208 3.9707 -1.0717 O 0 0 0 0 0 0 7.0787 0.8698 1.4358 Cl 0 0 0 0 0 0 -6.1896 -1.9280 0.1698 S 0 0 0 0 0 0 -5.7207 -3.2812 0.5039 O 0 0 0 0 0 0 -7.1374 -1.2253 1.0470 O 0 0 0 0 0 0 -6.9024 -2.0026 -1.4108 N 0 0 0 0 0 0 -7.6891 -0.8596 -1.9164 C 0 0 0 0 0 0 -6.8905 -0.0302 -2.9389 C 0 0 0 0 0 0 -6.3387 -0.9137 -4.0640 C 0 0 0 0 0 0 -5.4923 -2.0437 -3.4661 C 0 0 0 0 0 0 -6.3014 -2.8659 -2.4466 C 0 0 0 0 0 0 -1.4444 -1.0927 -0.8522 H 0 0 0 0 0 0 -3.4399 -2.5330 -0.4900 H 0 0 0 0 0 0 -5.8396 0.9442 0.3182 H 0 0 0 0 0 0 -3.8485 2.4117 -0.0383 H 0 0 0 0 0 0 -0.1187 0.3069 0.2593 H 0 0 0 0 0 0 2.0014 0.3571 0.6839 H 0 0 0 0 0 0 4.3173 0.2819 1.1846 H 0 0 0 0 0 0 7.0562 3.4060 0.1022 H 0 0 0 0 0 0 5.1992 4.6838 -0.9437 H 0 0 0 0 0 0 1.8609 3.5632 -1.0230 H 0 0 0 0 0 0 -8.5965 -1.2461 -2.3819 H 0 0 0 0 0 0 -8.0191 -0.2315 -1.0880 H 0 0 0 0 0 0 -6.0688 0.4865 -2.4438 H 0 0 0 0 0 0 -7.5281 0.7492 -3.3580 H 0 0 0 0 0 0 -5.7405 -0.3171 -4.7534 H 0 0 0 0 0 0 -7.1621 -1.3335 -4.6432 H 0 0 0 0 0 0 -4.6058 -1.6247 -2.9905 H 0 0 0 0 0 0 -5.1306 -2.6967 -4.2612 H 0 0 0 0 0 0 -5.6740 -3.6295 -1.9853 H 0 0 0 0 0 0 -7.1035 -3.4013 -2.9559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01233948 > 13.4113 > 9.33729e-05 > 1 > ZINC01233948-1428 $$$$ ZINC01235238 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.1499 3.7265 4.4965 C 0 0 0 0 0 0 -5.4940 4.4912 3.3513 O 0 0 0 0 0 0 -4.7433 4.3357 2.2038 C 0 0 0 0 0 0 -3.6119 3.4901 2.1110 C 0 0 0 0 0 0 -2.8861 3.3834 0.9067 C 0 0 0 0 0 0 -3.2995 4.1306 -0.2177 C 0 0 0 0 0 0 -4.4287 4.9813 -0.1498 C 0 0 0 0 0 0 -5.1383 5.0777 1.0689 C 0 0 0 0 0 0 -6.2426 5.8854 1.1538 O 0 0 0 0 0 0 -5.9229 7.2444 1.3972 C 0 0 0 0 0 0 -4.8865 5.7334 -1.2127 O 0 0 0 0 0 0 -4.2245 5.6111 -2.4627 C 0 0 0 0 0 0 -1.7111 2.4896 0.8410 C 0 0 0 0 0 0 -0.9884 2.3174 -0.1876 N 0 0 0 0 0 0 0.0843 1.4272 -0.1084 N 0 0 0 0 0 0 0.1224 0.0705 0.0083 C 0 0 0 0 0 0 1.3850 -0.3828 0.0507 N 0 0 0 0 0 0 2.2088 0.7154 -0.0647 N 0 0 0 0 0 0 1.3875 1.7566 -0.1666 C 0 0 0 0 0 0 1.9655 3.4636 -0.3431 S 0 0 0 0 0 0 -1.0108 -0.8798 0.0819 C 0 0 0 0 0 0 -0.9209 -2.3015 0.1898 C 0 0 0 0 0 0 -2.2138 -2.7429 0.2201 C 0 0 0 0 0 0 -3.0027 -1.6205 0.1314 N 0 0 0 0 0 0 -4.0133 -1.6196 0.0993 H 0 0 0 0 0 0 -2.2833 -0.4844 0.0533 N 0 0 0 0 0 0 -2.7721 -4.0915 0.3096 C 0 0 0 0 0 0 -1.9584 -5.2119 0.0299 C 0 0 0 0 0 0 -2.4773 -6.5192 0.1073 C 0 0 0 0 0 0 -3.8218 -6.7223 0.4688 C 0 0 0 0 0 0 -4.6437 -5.6162 0.7531 C 0 0 0 0 0 0 -4.1216 -4.3099 0.6738 C 0 0 0 0 0 0 -5.2106 2.6562 4.2948 H 0 0 0 0 0 0 -4.1496 3.9730 4.8546 H 0 0 0 0 0 0 -5.8512 3.9499 5.3004 H 0 0 0 0 0 0 -3.2843 2.9104 2.9601 H 0 0 0 0 0 0 -2.7340 4.0332 -1.1320 H 0 0 0 0 0 0 -6.8412 7.8248 1.4842 H 0 0 0 0 0 0 -5.3657 7.3560 2.3285 H 0 0 0 0 0 0 -5.3335 7.6700 0.5842 H 0 0 0 0 0 0 -4.2608 4.5865 -2.8355 H 0 0 0 0 0 0 -4.7224 6.2454 -3.1959 H 0 0 0 0 0 0 -3.1856 5.9369 -2.3974 H 0 0 0 0 0 0 -1.4790 1.9481 1.7634 H 0 0 0 0 0 0 3.2567 3.1290 -0.4044 H 0 0 0 0 0 0 -0.0190 -2.8930 0.2357 H 0 0 0 0 0 0 -0.9253 -5.0718 -0.2531 H 0 0 0 0 0 0 -1.8424 -7.3657 -0.1118 H 0 0 0 0 0 0 -4.2210 -7.7250 0.5293 H 0 0 0 0 0 0 -5.6755 -5.7704 1.0348 H 0 0 0 0 0 0 -4.7697 -3.4792 0.9073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01235238 > 59.632 > 9.89396e-05 > 1 > ZINC01235238-1429 $$$$ ZINC01235238 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.9068 5.7966 4.8073 C 0 0 0 0 0 0 -4.6698 5.8743 3.6130 O 0 0 0 0 0 0 -4.2862 5.1076 2.5319 C 0 0 0 0 0 0 -3.1289 4.2928 2.5144 C 0 0 0 0 0 0 -2.7919 3.5397 1.3705 C 0 0 0 0 0 0 -3.6245 3.6038 0.2313 C 0 0 0 0 0 0 -4.7890 4.4083 0.2273 C 0 0 0 0 0 0 -5.1046 5.1592 1.3822 C 0 0 0 0 0 0 -6.2345 5.9344 1.4033 O 0 0 0 0 0 0 -6.0477 7.2113 0.8176 C 0 0 0 0 0 0 -5.6459 4.5108 -0.8495 O 0 0 0 0 0 0 -5.4175 3.6835 -1.9805 C 0 0 0 0 0 0 -1.5759 2.6997 1.3853 C 0 0 0 0 0 0 -1.1756 1.9860 0.4124 N 0 0 0 0 0 0 0.0028 1.2402 0.5482 N 0 0 0 0 0 0 0.1628 -0.0980 0.4039 C 0 0 0 0 0 0 1.4267 -0.4820 0.6182 N 0 0 0 0 0 0 2.1448 0.6650 0.8778 N 0 0 0 0 0 0 1.2630 1.6588 0.8100 C 0 0 0 0 0 0 1.7314 3.3957 1.0340 S 0 0 0 0 0 0 -0.8895 -1.0647 0.0869 C 0 0 0 0 0 0 -0.9085 -2.4294 0.1472 C 0 0 0 0 0 0 -2.2167 -2.7981 -0.2937 C 0 0 0 0 0 0 -2.9454 -1.7272 -0.6035 N 0 0 0 0 0 0 -2.3990 0.2783 -0.5201 H 0 0 0 0 0 0 -2.1246 -0.6852 -0.3745 N 0 0 0 0 0 0 -2.7873 -4.1488 -0.4254 C 0 0 0 0 0 0 -1.9969 -5.2859 -0.1407 C 0 0 0 0 0 0 -2.5322 -6.5837 -0.2615 C 0 0 0 0 0 0 -3.8676 -6.7602 -0.6692 C 0 0 0 0 0 0 -4.6658 -5.6373 -0.9558 C 0 0 0 0 0 0 -4.1281 -4.3407 -0.8343 C 0 0 0 0 0 0 -3.8847 4.7799 5.2018 H 0 0 0 0 0 0 -2.8863 6.1491 4.6522 H 0 0 0 0 0 0 -4.3626 6.4334 5.5655 H 0 0 0 0 0 0 -2.4832 4.2365 3.3772 H 0 0 0 0 0 0 -3.3537 3.0274 -0.6396 H 0 0 0 0 0 0 -6.9717 7.7844 0.8905 H 0 0 0 0 0 0 -5.2649 7.7693 1.3332 H 0 0 0 0 0 0 -5.7842 7.1333 -0.2379 H 0 0 0 0 0 0 -5.4310 2.6261 -1.7122 H 0 0 0 0 0 0 -6.2103 3.8473 -2.7103 H 0 0 0 0 0 0 -4.4702 3.9235 -2.4650 H 0 0 0 0 0 0 -1.0054 2.7157 2.3193 H 0 0 0 0 0 0 3.0398 3.1400 1.1233 H 0 0 0 0 0 0 -0.0946 -3.0632 0.4630 H 0 0 0 0 0 0 -0.9702 -5.1716 0.1721 H 0 0 0 0 0 0 -1.9170 -7.4441 -0.0416 H 0 0 0 0 0 0 -4.2790 -7.7549 -0.7624 H 0 0 0 0 0 0 -5.6914 -5.7676 -1.2693 H 0 0 0 0 0 0 -4.7523 -3.4873 -1.0573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 46 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01235238 > 40.8552 > 0.000128979 > 1 > ZINC01235238-1430 $$$$ ZINC01237026 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.4182 3.1732 5.5263 C 0 0 0 0 0 0 -1.6209 1.8852 4.7556 C 0 0 0 0 0 0 -0.9505 0.7125 5.1581 C 0 0 0 0 0 0 -1.1392 -0.4872 4.4460 C 0 0 0 0 0 0 -1.9925 -0.5159 3.3265 C 0 0 0 0 0 0 -2.6554 0.6588 2.9057 C 0 0 0 0 0 0 -2.4776 1.8529 3.6352 C 0 0 0 0 0 0 -3.5119 0.6433 1.8018 N 0 0 0 0 0 0 -2.9893 0.6141 0.6187 C 0 0 0 0 0 0 -3.8821 0.5574 -0.4389 N 0 0 0 0 0 0 -4.8550 0.5564 -0.1828 H 0 0 0 0 0 0 -3.4699 0.4893 -1.7602 C 0 0 0 0 0 0 -2.2094 0.4848 -2.0595 N 0 0 0 0 0 0 -1.2818 0.5566 -0.9410 C 0 0 0 0 0 0 -1.6172 0.6281 0.3014 N 0 0 0 0 0 0 0.1993 0.5783 -1.2672 C 0 0 0 0 0 0 0.8736 -0.7643 -0.9728 C 0 0 0 0 0 0 1.2425 -1.4968 -1.8909 O 0 0 0 0 0 0 1.1205 -1.1640 0.4852 C 0 0 0 0 0 0 2.6419 -0.4115 1.1432 S 0 0 0 0 0 0 2.2916 1.2867 1.4608 C 0 0 0 0 0 0 1.0803 1.6712 2.0699 C 0 0 0 0 0 0 0.8096 3.0342 2.2962 C 0 0 0 0 0 0 1.7526 4.0122 1.9283 C 0 0 0 0 0 0 2.9688 3.6272 1.3313 C 0 0 0 0 0 0 3.2387 2.2639 1.0982 C 0 0 0 0 0 0 1.4181 5.6799 2.2104 Cl 0 0 0 0 0 0 -4.4478 0.4255 -2.7309 N 0 0 0 0 0 0 -1.9811 3.1459 6.4594 H 0 0 0 0 0 0 -0.3634 3.3152 5.7635 H 0 0 0 0 0 0 -1.7517 4.0365 4.9497 H 0 0 0 0 0 0 -0.2933 0.7275 6.0159 H 0 0 0 0 0 0 -0.6300 -1.3868 4.7591 H 0 0 0 0 0 0 -2.1347 -1.4403 2.7864 H 0 0 0 0 0 0 -2.9968 2.7480 3.3245 H 0 0 0 0 0 0 0.6864 1.3701 -0.7018 H 0 0 0 0 0 0 0.3319 0.8140 -2.3227 H 0 0 0 0 0 0 0.2682 -0.9119 1.1131 H 0 0 0 0 0 0 1.2287 -2.2477 0.5243 H 0 0 0 0 0 0 0.3490 0.9341 2.3657 H 0 0 0 0 0 0 -0.1232 3.3273 2.7538 H 0 0 0 0 0 0 3.6930 4.3781 1.0520 H 0 0 0 0 0 0 4.1703 1.9682 0.6381 H 0 0 0 0 0 0 -5.4460 0.4217 -2.5872 H 0 0 0 0 0 0 -4.2036 0.3673 -3.7107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01237026 > -17.1946 > 7.23864e-05 > 1 > ZINC01237026-1431 $$$$ ZINC01238981 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7364 1.1242 -0.5353 C 0 0 0 0 0 0 3.5992 2.0106 -0.0247 C 0 0 0 0 0 0 2.3725 1.3244 -0.2284 O 0 0 0 0 0 0 1.2049 1.9385 0.1683 C 0 0 0 0 0 0 1.1386 3.2247 0.7591 C 0 0 0 0 0 0 -0.1027 3.7707 1.1380 C 0 0 0 0 0 0 -1.2896 3.0446 0.9275 C 0 0 0 0 0 0 -1.2405 1.7680 0.3256 C 0 0 0 0 0 0 0.0097 1.2217 -0.0380 C 0 0 0 0 0 0 -2.4832 0.9676 0.0913 C 0 0 0 0 0 0 -2.5478 -0.3110 0.2777 N 0 0 0 0 0 0 -3.8233 -0.6270 -0.0401 N 0 0 0 0 0 0 -4.1632 -1.5740 0.0569 H 0 0 0 0 0 0 -4.5863 0.4082 -0.4194 C 0 0 0 0 0 0 -6.2060 0.3527 -0.8016 S 0 0 0 0 0 0 -3.7050 1.4339 -0.3905 N 0 0 0 0 0 0 -3.9703 2.7621 -0.6034 N 0 0 0 0 0 0 -4.2192 3.1695 -1.8028 C 0 0 0 0 0 0 -4.4938 4.5810 -2.1500 C 0 0 0 0 0 0 -4.6548 4.8781 -3.5216 C 0 0 0 0 0 0 -4.8986 6.1946 -3.9527 C 0 0 0 0 0 0 -4.9866 7.2350 -3.0126 C 0 0 0 0 0 0 -4.8386 6.9646 -1.6378 C 0 0 0 0 0 0 -4.5934 5.6400 -1.2010 C 0 0 0 0 0 0 -4.4595 5.4097 0.1406 O 0 0 0 0 0 0 -4.9459 8.1129 -0.6462 C 0 0 0 0 0 0 -3.5958 8.6396 -0.2053 C 0 0 0 0 0 0 -3.2970 9.9391 -0.0537 C 0 0 0 0 0 0 4.6152 0.9078 -1.5969 H 0 0 0 0 0 0 5.7024 1.6105 -0.3996 H 0 0 0 0 0 0 4.7602 0.1745 -0.0006 H 0 0 0 0 0 0 3.6007 2.9576 -0.5667 H 0 0 0 0 0 0 3.7465 2.2215 1.0357 H 0 0 0 0 0 0 2.0265 3.8121 0.9370 H 0 0 0 0 0 0 -0.1445 4.7492 1.5946 H 0 0 0 0 0 0 -2.2310 3.4744 1.2376 H 0 0 0 0 0 0 0.0601 0.2395 -0.4864 H 0 0 0 0 0 0 -4.2257 2.4436 -2.6181 H 0 0 0 0 0 0 -4.5887 4.0936 -4.2618 H 0 0 0 0 0 0 -5.0167 6.4071 -5.0056 H 0 0 0 0 0 0 -5.1700 8.2452 -3.3497 H 0 0 0 0 0 0 -4.4158 4.4764 0.3086 H 0 0 0 0 0 0 -5.5433 8.9209 -1.0699 H 0 0 0 0 0 0 -5.4871 7.7695 0.2362 H 0 0 0 0 0 0 -2.8474 7.8906 0.0136 H 0 0 0 0 0 0 -2.3152 10.2482 0.2743 H 0 0 0 0 0 0 -4.0256 10.7112 -0.2536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01238981 > 54.9065 > 0.00011385 > 1 > ZINC01238981-1432 $$$$ ZINC01241385 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.4915 7.6269 -0.2236 C 0 0 0 0 0 0 3.5247 6.1126 -0.2123 C 0 0 0 0 0 0 3.5747 5.4146 1.0117 C 0 0 0 0 0 0 3.6166 4.0072 1.0216 C 0 0 0 0 0 0 3.6010 3.2873 -0.1914 C 0 0 0 0 0 0 3.5689 3.9880 -1.4154 C 0 0 0 0 0 0 3.5270 5.3953 -1.4261 C 0 0 0 0 0 0 3.6157 1.8895 -0.1804 N 0 0 0 0 0 0 2.4888 1.2476 -0.1660 C 0 0 0 0 0 0 1.2766 1.9350 -0.1569 N 0 0 0 0 0 0 1.3608 2.9393 -0.1702 H 0 0 0 0 0 0 0.0512 1.2919 -0.1335 C 0 0 0 0 0 0 -0.0142 -0.0008 -0.1200 N 0 0 0 0 0 0 1.2586 -0.7061 -0.1394 C 0 0 0 0 0 0 2.4243 -0.1556 -0.1568 N 0 0 0 0 0 0 1.2024 -2.2161 -0.1484 C 0 0 0 0 0 0 0.8629 -2.9339 -1.7839 S 0 0 0 0 0 0 0.9041 -4.6414 -1.3646 C 0 0 0 0 0 0 1.0531 -5.1093 -0.1186 N 0 0 0 0 0 0 1.0431 -6.4994 -0.1330 C 0 0 0 0 0 0 1.1765 -7.3532 0.9829 C 0 0 0 0 0 0 1.1498 -8.7548 0.8402 C 0 0 0 0 0 0 0.9870 -9.3301 -0.4345 C 0 0 0 0 0 0 0.8512 -8.5047 -1.5668 C 0 0 0 0 0 0 0.8796 -7.1061 -1.4124 C 0 0 0 0 0 0 0.7346 -5.8537 -2.6403 S 0 0 0 0 0 0 -1.0811 2.0797 -0.1233 N 0 0 0 0 0 0 4.5068 8.0236 -0.2474 H 0 0 0 0 0 0 2.9570 7.9992 -1.0980 H 0 0 0 0 0 0 2.9927 8.0133 0.6656 H 0 0 0 0 0 0 3.5908 5.9538 1.9479 H 0 0 0 0 0 0 3.6627 3.4781 1.9632 H 0 0 0 0 0 0 3.5784 3.4440 -2.3496 H 0 0 0 0 0 0 3.5063 5.9196 -2.3707 H 0 0 0 0 0 0 2.1457 -2.6166 0.2258 H 0 0 0 0 0 0 0.4275 -2.5380 0.5476 H 0 0 0 0 0 0 1.3018 -6.9114 1.9593 H 0 0 0 0 0 0 1.2548 -9.3883 1.7101 H 0 0 0 0 0 0 0.9672 -10.4068 -0.5420 H 0 0 0 0 0 0 0.7264 -8.9349 -2.5499 H 0 0 0 0 0 0 -2.0027 1.6641 -0.1187 H 0 0 0 0 0 0 -1.1143 3.0873 -0.1447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01241385 > -27.6942 > 4.27229e-05 > 1 > ZINC01241385-1433 $$$$ ZINC01243973 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8934 4.3571 7.8682 C 0 0 0 0 0 0 -1.6886 4.0405 6.9604 C 0 0 0 0 0 0 -1.0884 2.6969 7.4283 C 0 0 0 0 0 0 -0.6089 5.1250 7.1456 C 0 0 0 0 0 0 -2.1449 4.0147 5.4902 C 0 0 0 0 0 0 -2.7135 5.1768 4.9176 C 0 0 0 0 0 0 -3.1395 5.1924 3.5756 C 0 0 0 0 0 0 -2.9984 4.0433 2.7697 C 0 0 0 0 0 0 -2.4468 2.8739 3.3354 C 0 0 0 0 0 0 -2.0208 2.8609 4.6778 C 0 0 0 0 0 0 -3.4661 4.0732 1.3463 C 0 0 0 0 0 0 -4.4997 4.7481 0.9594 N 0 0 0 0 0 0 -4.5542 4.5293 -0.3702 N 0 0 0 0 0 0 -5.2569 4.9784 -0.9408 H 0 0 0 0 0 0 -3.5632 3.7729 -0.8626 C 0 0 0 0 0 0 -3.3197 3.4386 -2.4780 S 0 0 0 0 0 0 -2.8803 3.4271 0.2580 N 0 0 0 0 0 0 -1.6128 2.8983 0.3387 N 0 0 0 0 0 0 -1.3548 1.7373 -0.1601 C 0 0 0 0 0 0 -0.0208 1.1256 -0.0784 C 0 0 0 0 0 0 1.0263 1.7290 0.6557 C 0 0 0 0 0 0 2.2900 1.1139 0.7237 C 0 0 0 0 0 0 2.5112 -0.1030 0.0563 C 0 0 0 0 0 0 1.4861 -0.7205 -0.6853 C 0 0 0 0 0 0 0.2150 -0.0970 -0.7459 C 0 0 0 0 0 0 1.8063 -1.9107 -1.3061 O 0 0 0 0 0 0 0.8140 -2.5316 -2.1107 C 0 0 0 0 0 0 3.7276 -0.7085 0.1145 O 0 0 0 0 0 0 -3.6836 3.6157 7.7441 H 0 0 0 0 0 0 -2.6096 4.3603 8.9211 H 0 0 0 0 0 0 -3.3268 5.3334 7.6522 H 0 0 0 0 0 0 -0.2090 2.4227 6.8441 H 0 0 0 0 0 0 -0.7727 2.7462 8.4710 H 0 0 0 0 0 0 -1.8121 1.8842 7.3551 H 0 0 0 0 0 0 -0.9813 6.1219 6.9108 H 0 0 0 0 0 0 -0.2452 5.1546 8.1732 H 0 0 0 0 0 0 0.2498 4.9380 6.4995 H 0 0 0 0 0 0 -2.8291 6.0738 5.5076 H 0 0 0 0 0 0 -3.5714 6.0944 3.1653 H 0 0 0 0 0 0 -2.3484 1.9747 2.7454 H 0 0 0 0 0 0 -1.6012 1.9436 5.0602 H 0 0 0 0 0 0 -2.1439 1.1754 -0.6630 H 0 0 0 0 0 0 0.8696 2.6651 1.1728 H 0 0 0 0 0 0 3.0895 1.5746 1.2853 H 0 0 0 0 0 0 -0.5931 -0.5425 -1.3055 H 0 0 0 0 0 0 0.4993 -1.8822 -2.9289 H 0 0 0 0 0 0 1.2242 -3.4403 -2.5515 H 0 0 0 0 0 0 -0.0572 -2.8171 -1.5197 H 0 0 0 0 0 0 3.6933 -1.5035 -0.4006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01243973 > 39.7038 > 8.45538e-05 > 1 > ZINC01243973-1434 $$$$ ZINC01245161 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9986 1.4559 2.0275 C 0 0 0 0 0 0 3.7782 1.6052 0.5167 C 0 0 0 0 0 0 2.4910 1.0505 0.0931 N 0 0 0 0 0 0 2.5950 -0.3398 -0.3550 C 0 0 0 0 0 0 2.7817 -0.4410 -1.8743 C 0 0 0 0 0 0 1.3180 1.7485 0.1167 C 0 0 0 0 0 0 1.2429 3.0337 0.7038 C 0 0 0 0 0 0 0.0349 3.7553 0.7271 C 0 0 0 0 0 0 -1.1440 3.2219 0.1670 C 0 0 0 0 0 0 -1.0852 1.9312 -0.4242 C 0 0 0 0 0 0 0.1301 1.2175 -0.4440 C 0 0 0 0 0 0 -2.1779 1.3380 -0.9947 O 0 0 0 0 0 0 -2.3589 4.0612 0.2284 C 0 0 0 0 0 0 -3.5286 3.6548 -0.1371 N 0 0 0 0 0 0 -4.6104 4.5034 -0.0730 N 0 0 0 0 0 0 -5.5314 4.5935 -1.1166 C 0 0 0 0 0 0 -6.5935 5.2157 -0.7196 N 0 0 0 0 0 0 -6.3394 5.5050 0.5731 N 0 0 0 0 0 0 -7.0332 5.9635 1.1476 H 0 0 0 0 0 0 -5.1675 5.0495 1.0372 C 0 0 0 0 0 0 -4.6508 5.1525 2.6185 S 0 0 0 0 0 0 -5.3771 4.0440 -2.5024 C 0 0 0 0 0 0 -4.1258 4.0577 -3.1609 C 0 0 0 0 0 0 -4.0030 3.5391 -4.4649 C 0 0 0 0 0 0 -5.1309 3.0142 -5.1240 C 0 0 0 0 0 0 -6.3836 3.0119 -4.4813 C 0 0 0 0 0 0 -6.5074 3.5283 -3.1763 C 0 0 0 0 0 0 4.9612 1.8749 2.3208 H 0 0 0 0 0 0 3.2261 1.9665 2.6019 H 0 0 0 0 0 0 3.9911 0.4068 2.3238 H 0 0 0 0 0 0 4.5888 1.1034 -0.0145 H 0 0 0 0 0 0 3.8577 2.6510 0.2186 H 0 0 0 0 0 0 3.4356 -0.8267 0.1423 H 0 0 0 0 0 0 1.7195 -0.9075 -0.0379 H 0 0 0 0 0 0 2.8567 -1.4831 -2.1851 H 0 0 0 0 0 0 1.9472 0.0055 -2.4147 H 0 0 0 0 0 0 3.6924 0.0658 -2.1936 H 0 0 0 0 0 0 2.1065 3.4933 1.1578 H 0 0 0 0 0 0 0.0246 4.7313 1.1904 H 0 0 0 0 0 0 0.1225 0.2463 -0.9120 H 0 0 0 0 0 0 -2.9624 1.8544 -0.8549 H 0 0 0 0 0 0 -2.2429 5.0790 0.6053 H 0 0 0 0 0 0 -3.2524 4.4677 -2.6755 H 0 0 0 0 0 0 -3.0427 3.5452 -4.9607 H 0 0 0 0 0 0 -5.0357 2.6163 -6.1244 H 0 0 0 0 0 0 -7.2503 2.6135 -4.9892 H 0 0 0 0 0 0 -7.4739 3.5221 -2.6918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01245161 > 55.6863 > 4.48624e-05 > 1 > ZINC01245161-1435 $$$$ ZINC01245990 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7257 -4.4378 6.3594 C 0 0 0 0 0 0 0.5064 -3.5386 5.1417 C 0 0 0 0 0 0 -0.2684 -4.2555 4.1918 O 0 0 0 0 0 0 -0.5573 -3.6422 2.9896 C 0 0 0 0 0 0 -0.1903 -2.3160 2.6517 C 0 0 0 0 0 0 -0.5300 -1.7730 1.3927 C 0 0 0 0 0 0 -1.2430 -2.5654 0.4639 C 0 0 0 0 0 0 -1.6143 -3.8820 0.7936 C 0 0 0 0 0 0 -1.2716 -4.4097 2.0503 C 0 0 0 0 0 0 -1.6252 -5.6799 2.3839 O 0 0 0 0 0 0 -0.1435 -0.3891 1.0856 C 0 0 0 0 0 0 -0.3346 0.1410 -0.0740 N 0 0 0 0 0 0 -0.0002 1.4570 -0.2829 N 0 0 0 0 0 0 -0.8802 2.3382 -0.9041 C 0 0 0 0 0 0 -0.2561 3.4118 -1.2675 N 0 0 0 0 0 0 1.0161 3.1967 -0.8694 N 0 0 0 0 0 0 1.7403 3.8752 -1.0590 H 0 0 0 0 0 0 1.2411 2.0007 -0.3057 C 0 0 0 0 0 0 2.7281 1.4194 0.1742 S 0 0 0 0 0 0 -2.3322 2.0986 -1.1737 C 0 0 0 0 0 0 -2.8028 2.2901 -2.4917 C 0 0 0 0 0 0 -4.1552 2.0646 -2.8053 C 0 0 0 0 0 0 -5.0448 1.6527 -1.7979 C 0 0 0 0 0 0 -4.5864 1.4737 -0.4788 C 0 0 0 0 0 0 -3.2254 1.6973 -0.1457 C 0 0 0 0 0 0 -2.7397 1.5677 1.1405 O 0 0 0 0 0 0 -3.5535 0.9214 2.1087 C 0 0 0 0 0 0 -0.2245 -4.7232 6.8112 H 0 0 0 0 0 0 1.2529 -5.3505 6.0809 H 0 0 0 0 0 0 1.3183 -3.9279 7.1191 H 0 0 0 0 0 0 1.4707 -3.2579 4.7147 H 0 0 0 0 0 0 -0.0116 -2.6281 5.4471 H 0 0 0 0 0 0 0.3565 -1.6985 3.3476 H 0 0 0 0 0 0 -1.5127 -2.1696 -0.5049 H 0 0 0 0 0 0 -2.1599 -4.4870 0.0844 H 0 0 0 0 0 0 -1.2961 -5.8633 3.2538 H 0 0 0 0 0 0 0.3135 0.2019 1.8814 H 0 0 0 0 0 0 -2.1206 2.6049 -3.2689 H 0 0 0 0 0 0 -4.5085 2.2078 -3.8166 H 0 0 0 0 0 0 -6.0850 1.4807 -2.0351 H 0 0 0 0 0 0 -5.3078 1.1732 0.2652 H 0 0 0 0 0 0 -2.9787 0.7833 3.0243 H 0 0 0 0 0 0 -4.4296 1.5213 2.3576 H 0 0 0 0 0 0 -3.8719 -0.0655 1.7694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01245990 > 47.8669 > 0.000110158 > 1 > ZINC01245990-1436 $$$$ ZINC01247169 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 14.0843 1.5945 -3.7405 C 0 0 0 0 0 0 13.9730 0.9613 -2.3495 C 0 0 0 0 0 0 12.6908 0.1682 -2.1884 C 0 0 0 0 0 0 12.6578 -1.2007 -2.5202 C 0 0 0 0 0 0 11.4680 -1.9395 -2.3742 C 0 0 0 0 0 0 10.2939 -1.3156 -1.8874 C 0 0 0 0 0 0 10.3315 0.0590 -1.5694 C 0 0 0 0 0 0 11.5219 0.7967 -1.7156 C 0 0 0 0 0 0 9.0491 -1.9833 -1.7278 N 0 0 0 0 0 0 8.7747 -3.2994 -1.6699 C 0 0 0 0 0 0 9.6237 -4.1844 -1.7469 O 0 0 0 0 0 0 7.3025 -3.6983 -1.4879 C 0 0 1 0 0 0 7.0267 -4.2483 -2.3891 H 0 0 0 0 0 0 7.1223 -4.6303 -0.2831 C 0 0 0 0 0 0 5.7205 -5.2565 -0.2591 C 0 0 0 0 0 0 5.6348 -6.4788 -0.1675 O 0 0 0 0 0 0 4.6161 -4.4130 -0.2581 N 0 0 0 0 0 0 4.7160 -3.1816 -0.6510 C 0 0 0 0 0 0 6.1447 -2.3064 -1.3527 S 0 0 0 0 0 0 3.6493 -2.2984 -0.6017 N 0 0 0 0 0 0 2.4562 -2.6094 -0.1012 N 0 0 0 0 0 0 1.4920 -1.7544 -0.1541 C 0 0 0 0 0 0 1.5161 -0.4561 -0.8553 C 0 0 0 0 0 0 1.9723 -0.3433 -2.1897 C 0 0 0 0 0 0 1.9773 0.9081 -2.8373 C 0 0 0 0 0 0 1.5186 2.0537 -2.1601 C 0 0 0 0 0 0 1.0488 1.9463 -0.8375 C 0 0 0 0 0 0 1.0423 0.6947 -0.1894 C 0 0 0 0 0 0 1.5282 3.5851 -2.9513 Cl 0 0 0 0 0 0 14.0733 0.8324 -4.5204 H 0 0 0 0 0 0 13.2555 2.2772 -3.9293 H 0 0 0 0 0 0 15.0114 2.1592 -3.8391 H 0 0 0 0 0 0 14.0167 1.7359 -1.5827 H 0 0 0 0 0 0 14.8265 0.3062 -2.1694 H 0 0 0 0 0 0 13.5448 -1.6923 -2.8928 H 0 0 0 0 0 0 11.4823 -2.9828 -2.6508 H 0 0 0 0 0 0 9.4486 0.5626 -1.2042 H 0 0 0 0 0 0 11.5345 1.8475 -1.4651 H 0 0 0 0 0 0 8.2472 -1.3883 -1.5902 H 0 0 0 0 0 0 7.2921 -4.0963 0.6525 H 0 0 0 0 0 0 7.8561 -5.4381 -0.3110 H 0 0 0 0 0 0 3.7899 -1.3564 -0.9360 H 0 0 0 0 0 0 0.5712 -2.0072 0.3731 H 0 0 0 0 0 0 2.3032 -1.2210 -2.7281 H 0 0 0 0 0 0 2.3241 0.9905 -3.8573 H 0 0 0 0 0 0 0.6914 2.8259 -0.3217 H 0 0 0 0 0 0 0.6785 0.6250 0.8262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01247169 > 12_R_19_10_14_13 > -0.536794 > 0.000147168 > 1 > 12_R_19_10_14_13 > 12_R_19_10_14_13 > ZINC01247169-1437 $$$$ ZINC01247415 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.7497 4.5695 -3.4981 C 0 0 0 0 0 0 -3.1119 5.1215 -3.8848 C 0 0 0 0 0 0 -3.3525 5.4520 -5.2355 C 0 0 0 0 0 0 -4.5960 5.9809 -5.6309 C 0 0 0 0 0 0 -5.6269 6.1863 -4.6893 C 0 0 0 0 0 0 -5.3869 5.8513 -3.3410 C 0 0 0 0 0 0 -4.1468 5.3201 -2.9337 C 0 0 0 0 0 0 -3.9368 4.9536 -1.1792 S 0 0 0 0 0 0 -3.1876 3.7000 -1.0198 O 0 0 0 0 0 0 -5.2249 5.1429 -0.4967 O 0 0 0 0 0 0 -2.9096 6.2160 -0.6574 N 0 0 1 0 0 0 -3.4550 7.5679 -0.6054 C 0 0 0 0 0 0 -2.4621 8.4600 0.1426 C 0 0 1 0 0 0 -1.5234 8.5350 -0.4108 H 0 0 0 0 0 0 -2.9841 9.8555 0.4792 C 0 0 0 0 0 0 -2.2710 10.2072 1.7794 C 0 0 0 0 0 0 -1.5631 8.9131 2.1885 C 0 0 0 0 0 0 -2.1971 7.9021 1.4200 O 0 0 0 0 0 0 -6.9219 6.7613 -5.0934 C 0 0 0 0 0 0 -7.8327 6.1254 -5.9782 C 0 0 0 0 0 0 -7.5970 4.8474 -6.5424 C 0 0 0 0 0 0 -8.5433 4.2723 -7.4142 C 0 0 0 0 0 0 -9.7288 4.9648 -7.7281 C 0 0 0 0 0 0 -9.9755 6.2337 -7.1675 C 0 0 0 0 0 0 -9.0307 6.8157 -6.2890 C 0 0 0 0 0 0 -9.2120 8.0793 -5.6801 C 0 0 0 0 0 0 -8.3122 8.6316 -4.8383 N 0 0 0 0 0 0 -7.1825 7.9769 -4.5505 N 0 0 0 0 0 0 -10.6773 9.1080 -5.9551 S 0 0 0 0 0 0 -1.8256 3.5115 -3.2453 H 0 0 0 0 0 0 -1.0332 4.6669 -4.3137 H 0 0 0 0 0 0 -1.3407 5.1004 -2.6384 H 0 0 0 0 0 0 -2.5792 5.3103 -5.9772 H 0 0 0 0 0 0 -4.7596 6.2432 -6.6668 H 0 0 0 0 0 0 -6.1641 6.0160 -2.6085 H 0 0 0 0 0 0 -2.5255 5.9797 0.2585 H 0 0 0 0 0 0 -4.4116 7.5498 -0.0804 H 0 0 0 0 0 0 -3.6395 7.9369 -1.6148 H 0 0 0 0 0 0 -4.0610 9.8304 0.6515 H 0 0 0 0 0 0 -2.7903 10.5720 -0.3195 H 0 0 0 0 0 0 -1.5567 11.0211 1.6511 H 0 0 0 0 0 0 -2.9933 10.5123 2.5375 H 0 0 0 0 0 0 -0.5046 8.9532 1.9259 H 0 0 0 0 0 0 -1.6406 8.7096 3.2570 H 0 0 0 0 0 0 -6.6981 4.2987 -6.3027 H 0 0 0 0 0 0 -8.3630 3.2956 -7.8421 H 0 0 0 0 0 0 -10.4517 4.5178 -8.3969 H 0 0 0 0 0 0 -10.8905 6.7537 -7.4100 H 0 0 0 0 0 0 -10.2702 10.0797 -5.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 M END > ZINC01247415 > 13_R_18_12_15_14 > 37.4088 > 9.81754e-05 > 1 > 11_R_8_12_36 > 13_R_18_12_15_14 > 11_R_8_12_36 > 13_R_18_12_15_14 > ZINC01247415-1438 $$$$ ZINC01247416 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.0934 8.9762 0.2075 C 0 0 0 0 0 0 3.9056 8.0824 -0.1064 C 0 0 0 0 0 0 3.9656 6.7242 0.2717 C 0 0 0 0 0 0 2.8965 5.8545 -0.0147 C 0 0 0 0 0 0 1.7429 6.3184 -0.6815 C 0 0 0 0 0 0 1.6721 7.6827 -1.0334 C 0 0 0 0 0 0 2.7404 8.5609 -0.7630 C 0 0 0 0 0 0 2.5642 10.2679 -1.3253 S 0 0 0 0 0 0 1.1728 10.4995 -1.7409 O 0 0 0 0 0 0 3.2117 11.1699 -0.3635 O 0 0 0 0 0 0 3.5182 10.3112 -2.7502 N 0 0 2 0 0 0 3.0329 9.6481 -3.9603 C 0 0 0 0 0 0 3.9653 8.4882 -4.3293 C 0 0 2 0 0 0 4.9826 8.8498 -4.4935 H 0 0 0 0 0 0 3.5069 7.6656 -5.5308 C 0 0 0 0 0 0 4.0748 6.2776 -5.2596 C 0 0 0 0 0 0 4.5628 6.3424 -3.8102 C 0 0 0 0 0 0 3.9792 7.5271 -3.2904 O 0 0 0 0 0 0 0.6360 5.3965 -0.9976 C 0 0 0 0 0 0 0.1656 5.1408 -2.3144 C 0 0 0 0 0 0 0.7427 5.7221 -3.4712 C 0 0 0 0 0 0 0.2216 5.4300 -4.7477 C 0 0 0 0 0 0 -0.8718 4.5532 -4.8821 C 0 0 0 0 0 0 -1.4450 3.9597 -3.7405 C 0 0 0 0 0 0 -0.9269 4.2487 -2.4555 C 0 0 0 0 0 0 -1.4432 3.6824 -1.2670 C 0 0 0 0 0 0 -0.9429 3.9485 -0.0422 N 0 0 0 0 0 0 0.0836 4.7954 0.0860 N 0 0 0 0 0 0 -2.8332 2.5210 -1.2474 S 0 0 0 0 0 0 4.8437 9.6684 1.0125 H 0 0 0 0 0 0 5.9567 8.3926 0.5279 H 0 0 0 0 0 0 5.3948 9.5542 -0.6653 H 0 0 0 0 0 0 4.8354 6.3370 0.7826 H 0 0 0 0 0 0 2.9568 4.8159 0.2799 H 0 0 0 0 0 0 0.7919 8.0587 -1.5339 H 0 0 0 0 0 0 4.4768 10.0581 -2.5235 H 0 0 0 0 0 0 2.0128 9.2911 -3.8115 H 0 0 0 0 0 0 2.9956 10.3787 -4.7686 H 0 0 0 0 0 0 2.4182 7.6166 -5.5630 H 0 0 0 0 0 0 3.8494 8.0873 -6.4764 H 0 0 0 0 0 0 3.3062 5.5139 -5.3837 H 0 0 0 0 0 0 4.8972 6.0349 -5.9336 H 0 0 0 0 0 0 4.2690 5.4694 -3.2261 H 0 0 0 0 0 0 5.6497 6.4289 -3.7711 H 0 0 0 0 0 0 1.5892 6.3876 -3.3847 H 0 0 0 0 0 0 0.6597 5.8766 -5.6292 H 0 0 0 0 0 0 -1.2684 4.3332 -5.8639 H 0 0 0 0 0 0 -2.2802 3.2844 -3.8543 H 0 0 0 0 0 0 -2.8393 2.3999 0.0830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 M END > ZINC01247416 > 13_S_18_12_15_14 > 34.4122 > 7.12993e-05 > 1 > 11_S_8_12_36 > 13_S_18_12_15_14 > 11_S_8_12_36 > 13_S_18_12_15_14 > ZINC01247416-1439 $$$$ ZINC01247695 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 11.8656 0.5831 -0.0765 C 0 0 0 0 0 0 11.2805 1.8712 -0.1925 O 0 0 0 0 0 0 9.9067 1.9788 -0.1309 C 0 0 0 0 0 0 9.0414 0.8716 0.0461 C 0 0 0 0 0 0 7.6479 1.0540 0.1003 C 0 0 0 0 0 0 7.0914 2.3453 -0.0211 C 0 0 0 0 0 0 7.9519 3.4489 -0.1980 C 0 0 0 0 0 0 9.3580 3.2761 -0.2541 C 0 0 0 0 0 0 10.2487 4.3163 -0.4248 O 0 0 0 0 0 0 9.7411 5.6343 -0.5633 C 0 0 0 0 0 0 5.6372 2.5664 0.0325 C 0 0 0 0 0 0 4.8051 1.6002 0.1944 N 0 0 0 0 0 0 3.4848 1.9056 0.2312 N 0 0 0 0 0 0 2.5063 0.9914 0.3339 C 0 0 0 0 0 0 2.7088 -0.2222 0.3238 O 0 0 0 0 0 0 1.1270 1.5236 0.3880 C 0 0 0 0 0 0 0.0060 0.8310 0.0370 C 0 0 0 0 0 0 -1.0508 1.7671 0.2581 C 0 0 0 0 0 0 -0.5880 2.9317 0.7207 N 0 0 0 0 0 0 1.3466 3.4919 1.1909 H 0 0 0 0 0 0 0.7479 2.7757 0.8059 N 0 0 0 0 0 0 -2.4949 1.5775 0.0428 C 0 0 0 0 0 0 -2.9880 0.3355 -0.4197 C 0 0 0 0 0 0 -4.3683 0.1431 -0.6304 C 0 0 0 0 0 0 -5.2726 1.1912 -0.3812 C 0 0 0 0 0 0 -4.7963 2.4317 0.0792 C 0 0 0 0 0 0 -3.4161 2.6232 0.2897 C 0 0 0 0 0 0 -6.5978 1.0060 -0.5841 F 0 0 0 0 0 0 11.5380 -0.0779 -0.8800 H 0 0 0 0 0 0 12.9494 0.6740 -0.1471 H 0 0 0 0 0 0 11.6359 0.1258 0.8867 H 0 0 0 0 0 0 9.4212 -0.1334 0.1435 H 0 0 0 0 0 0 7.0098 0.1915 0.2356 H 0 0 0 0 0 0 7.5150 4.4306 -0.2900 H 0 0 0 0 0 0 10.5731 6.3263 -0.6936 H 0 0 0 0 0 0 9.0983 5.7244 -1.4398 H 0 0 0 0 0 0 9.1910 5.9454 0.3257 H 0 0 0 0 0 0 5.2759 3.5908 -0.0715 H 0 0 0 0 0 0 3.2498 2.8789 0.1359 H 0 0 0 0 0 0 -0.0373 -0.1859 -0.3231 H 0 0 0 0 0 0 -2.3106 -0.4816 -0.6156 H 0 0 0 0 0 0 -4.7378 -0.8082 -0.9831 H 0 0 0 0 0 0 -5.4919 3.2350 0.2704 H 0 0 0 0 0 0 -3.0648 3.5816 0.6439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 40 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01247695 > 30.3907 > 8.40745e-05 > 1 > ZINC01247695-1440 $$$$ ZINC01248025 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.9581 -1.2421 0.2429 C 0 0 0 0 0 0 -4.5576 -0.6717 0.1570 C 0 0 0 0 0 0 -3.5115 -1.2409 0.9097 C 0 0 0 0 0 0 -2.2095 -0.7113 0.8248 C 0 0 0 0 0 0 -1.9343 0.3853 -0.0201 C 0 0 0 0 0 0 -2.9912 0.9601 -0.7662 C 0 0 0 0 0 0 -4.2928 0.4301 -0.6803 C 0 0 0 0 0 0 -0.6016 0.8798 -0.0381 N 0 0 0 0 0 0 -0.0008 1.6496 -0.9609 C 0 0 0 0 0 0 -0.4957 1.9739 -2.0359 O 0 0 0 0 0 0 1.3607 1.9588 -0.5690 C 0 0 0 0 0 0 1.8680 3.2121 -0.5027 C 0 0 0 0 0 0 1.1512 4.4911 -0.6581 C 0 0 0 0 0 0 -0.0701 4.6344 -0.7134 O 0 0 0 0 0 0 1.9916 5.5462 -0.6572 N 0 0 0 0 0 0 3.2545 5.2482 -0.3560 C 0 0 0 0 0 0 4.1473 6.0777 -0.1840 O 0 0 0 0 0 0 3.5607 3.5554 -0.1633 S 0 0 0 0 0 0 1.5169 6.9334 -0.7789 C 0 0 0 0 0 0 1.4920 7.3699 -2.2469 C 0 0 0 0 0 0 2.0937 6.7083 -3.0927 O 0 0 0 0 0 0 0.8090 8.4979 -2.5038 N 0 0 0 0 0 0 0.5904 9.1535 -3.7462 C 0 0 0 0 0 0 0.2020 10.5102 -3.7029 C 0 0 0 0 0 0 -0.0519 11.2208 -4.8922 C 0 0 0 0 0 0 0.0719 10.5777 -6.1379 C 0 0 0 0 0 0 0.4456 9.2220 -6.1913 C 0 0 0 0 0 0 0.7002 8.5100 -5.0031 C 0 0 0 0 0 0 -6.1352 -1.6997 1.2166 H 0 0 0 0 0 0 -6.7052 -0.4610 0.0982 H 0 0 0 0 0 0 -6.1022 -2.0015 -0.5259 H 0 0 0 0 0 0 -3.7030 -2.0862 1.5547 H 0 0 0 0 0 0 -1.4237 -1.1641 1.4111 H 0 0 0 0 0 0 -2.8284 1.8151 -1.4062 H 0 0 0 0 0 0 -5.0857 0.8785 -1.2613 H 0 0 0 0 0 0 -0.0309 0.6092 0.7445 H 0 0 0 0 0 0 2.0337 1.1298 -0.4125 H 0 0 0 0 0 0 0.5195 7.0420 -0.3496 H 0 0 0 0 0 0 2.1570 7.6211 -0.2239 H 0 0 0 0 0 0 0.4287 8.9629 -1.6964 H 0 0 0 0 0 0 0.1017 11.0224 -2.7574 H 0 0 0 0 0 0 -0.3421 12.2605 -4.8490 H 0 0 0 0 0 0 -0.1228 11.1214 -7.0512 H 0 0 0 0 0 0 0.5353 8.7220 -7.1448 H 0 0 0 0 0 0 0.9701 7.4673 -5.0805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01248025 > -40.0262 > 0.000119829 > 1 > ZINC01248025-1441 $$$$ ZINC01249196 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5393 3.9997 0.4394 C 0 0 0 0 0 0 1.2478 3.2177 0.3173 C 0 0 0 0 0 0 1.2505 1.9310 -0.2580 C 0 0 0 0 0 0 0.0484 1.2061 -0.3744 C 0 0 0 0 0 0 -1.1692 1.7647 0.0745 C 0 0 0 0 0 0 -1.1640 3.0497 0.6633 C 0 0 0 0 0 0 0.0379 3.7747 0.7782 C 0 0 0 0 0 0 -2.4326 0.9705 -0.0563 C 0 0 0 0 0 0 -2.4857 -0.3090 0.1299 N 0 0 0 0 0 0 -3.7845 -0.6201 -0.0802 N 0 0 0 0 0 0 -4.1185 -1.5661 0.0426 H 0 0 0 0 0 0 -4.5732 0.4185 -0.3913 C 0 0 0 0 0 0 -6.2189 0.3683 -0.6393 S 0 0 0 0 0 0 -3.6897 1.4418 -0.4318 N 0 0 0 0 0 0 -3.9698 2.7707 -0.6189 N 0 0 0 0 0 0 -4.3056 3.1825 -1.7953 C 0 0 0 0 0 0 -4.6056 4.5952 -2.1161 C 0 0 0 0 0 0 -4.8679 4.8971 -3.4709 C 0 0 0 0 0 0 -5.1438 6.2148 -3.8780 C 0 0 0 0 0 0 -5.1628 7.2518 -2.9302 C 0 0 0 0 0 0 -4.9133 6.9766 -1.5712 C 0 0 0 0 0 0 -4.6356 5.6506 -1.1585 C 0 0 0 0 0 0 -4.4026 5.4159 0.1687 O 0 0 0 0 0 0 -4.9470 8.1212 -0.5702 C 0 0 0 0 0 0 -3.5678 8.6450 -0.2264 C 0 0 0 0 0 0 -3.2570 9.9436 -0.0930 C 0 0 0 0 0 0 2.6917 4.6152 -0.4474 H 0 0 0 0 0 0 2.5179 4.6534 1.3119 H 0 0 0 0 0 0 3.3932 3.3296 0.5437 H 0 0 0 0 0 0 2.1736 1.4937 -0.6113 H 0 0 0 0 0 0 0.0638 0.2187 -0.8143 H 0 0 0 0 0 0 -2.0764 3.4894 1.0380 H 0 0 0 0 0 0 0.0254 4.7589 1.2250 H 0 0 0 0 0 0 -4.3712 2.4598 -2.6107 H 0 0 0 0 0 0 -4.8562 4.1153 -4.2168 H 0 0 0 0 0 0 -5.3396 6.4310 -4.9186 H 0 0 0 0 0 0 -5.3712 8.2630 -3.2491 H 0 0 0 0 0 0 -4.3378 4.4825 0.3293 H 0 0 0 0 0 0 -5.5728 8.9313 -0.9461 H 0 0 0 0 0 0 -5.4230 7.7747 0.3480 H 0 0 0 0 0 0 -2.8066 7.8944 -0.0644 H 0 0 0 0 0 0 -2.2536 10.2504 0.1641 H 0 0 0 0 0 0 -3.9970 10.7173 -0.2375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01249196 > 57.8086 > 0.000142737 > 1 > ZINC01249196-1442 $$$$ ZINC01249650 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.3549 0.1932 3.9397 C 0 0 0 0 0 0 -8.4082 0.1584 2.9889 O 0 0 0 0 0 0 -8.3958 1.0691 1.9523 C 0 0 0 0 0 0 -7.3752 2.0296 1.7648 C 0 0 0 0 0 0 -7.4027 2.9374 0.6845 C 0 0 0 0 0 0 -8.4871 2.8951 -0.2323 C 0 0 0 0 0 0 -9.5087 1.9304 -0.0405 C 0 0 0 0 0 0 -9.4703 1.0174 1.0410 C 0 0 0 0 0 0 -10.4374 0.0600 1.2724 O 0 0 0 0 0 0 -11.5340 -0.0346 0.3763 C 0 0 0 0 0 0 -8.5182 3.8110 -1.2662 O 0 0 0 0 0 0 -9.5390 3.7202 -2.2486 C 0 0 0 0 0 0 -6.2695 3.8926 0.5822 C 0 0 0 0 0 0 -5.9152 4.5426 -0.4480 N 0 0 0 0 0 0 -4.8147 5.3975 -0.3631 N 0 0 0 0 0 0 -3.4907 5.1540 -0.1515 C 0 0 0 0 0 0 -2.7779 6.2917 -0.1467 N 0 0 0 0 0 0 -3.6622 7.3196 -0.3884 N 0 0 0 0 0 0 -4.8491 6.7332 -0.5200 C 0 0 0 0 0 0 -6.3752 7.6493 -0.8540 S 0 0 0 0 0 0 -2.8071 3.8553 0.0516 C 0 0 0 0 0 0 -1.4061 3.6590 0.2522 C 0 0 0 0 0 0 -1.2452 2.3083 0.3815 C 0 0 0 0 0 0 -2.5004 1.7613 0.2593 N 0 0 0 0 0 0 -2.7092 0.7723 0.2773 H 0 0 0 0 0 0 -3.4560 2.6908 0.0669 N 0 0 0 0 0 0 -0.0491 1.4937 0.5913 C 0 0 0 0 0 0 1.2297 2.0428 0.3488 C 0 0 0 0 0 0 2.3945 1.2744 0.5419 C 0 0 0 0 0 0 2.2936 -0.0577 0.9835 C 0 0 0 0 0 0 1.0268 -0.6174 1.2319 C 0 0 0 0 0 0 -0.1362 0.1538 1.0369 C 0 0 0 0 0 0 -6.3898 -0.0087 3.4733 H 0 0 0 0 0 0 -7.3155 1.1527 4.4570 H 0 0 0 0 0 0 -7.5247 -0.5782 4.6907 H 0 0 0 0 0 0 -6.5402 2.0779 2.4462 H 0 0 0 0 0 0 -10.3365 1.8924 -0.7268 H 0 0 0 0 0 0 -11.2030 -0.2676 -0.6366 H 0 0 0 0 0 0 -12.1925 -0.8405 0.7002 H 0 0 0 0 0 0 -12.1207 0.8849 0.3654 H 0 0 0 0 0 0 -9.3688 4.4812 -3.0102 H 0 0 0 0 0 0 -9.5306 2.7496 -2.7463 H 0 0 0 0 0 0 -10.5244 3.9020 -1.8180 H 0 0 0 0 0 0 -5.6902 4.0104 1.5032 H 0 0 0 0 0 0 -5.7629 8.8300 -0.9675 H 0 0 0 0 0 0 -0.6434 4.4223 0.2888 H 0 0 0 0 0 0 1.3231 3.0627 0.0054 H 0 0 0 0 0 0 3.3653 1.7086 0.3499 H 0 0 0 0 0 0 3.1867 -0.6480 1.1327 H 0 0 0 0 0 0 0.9475 -1.6390 1.5749 H 0 0 0 0 0 0 -1.0952 -0.2954 1.2446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01249650 > 63.798 > 7.24545e-05 > 1 > ZINC01249650-1443 $$$$ ZINC01249650 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.1050 3.3888 3.7465 C 0 0 0 0 0 0 -10.9317 2.3106 2.8397 O 0 0 0 0 0 0 -9.7701 2.2463 2.0981 C 0 0 0 0 0 0 -8.7204 3.1882 2.2023 C 0 0 0 0 0 0 -7.5553 3.0804 1.4146 C 0 0 0 0 0 0 -7.4180 1.9931 0.5101 C 0 0 0 0 0 0 -8.4742 1.0527 0.4085 C 0 0 0 0 0 0 -9.6473 1.1719 1.1926 C 0 0 0 0 0 0 -10.7032 0.2852 1.1334 O 0 0 0 0 0 0 -10.6300 -0.8077 0.2305 C 0 0 0 0 0 0 -6.2484 1.8834 -0.2217 O 0 0 0 0 0 0 -6.0702 0.7654 -1.0824 C 0 0 0 0 0 0 -6.5112 4.1178 1.5918 C 0 0 0 0 0 0 -5.6673 4.4590 0.7071 N 0 0 0 0 0 0 -4.6550 5.3740 1.0019 N 0 0 0 0 0 0 -3.3236 5.1996 0.8252 C 0 0 0 0 0 0 -2.6204 6.2730 1.2068 N 0 0 0 0 0 0 -3.5379 7.2125 1.6271 N 0 0 0 0 0 0 -4.7293 6.6401 1.4717 C 0 0 0 0 0 0 -6.2813 7.5019 1.8402 S 0 0 0 0 0 0 -2.6714 3.9948 0.3029 C 0 0 0 0 0 0 -1.3489 3.6818 0.1614 C 0 0 0 0 0 0 -1.3388 2.3692 -0.4025 C 0 0 0 0 0 0 -2.5741 1.9108 -0.5924 N 0 0 0 0 0 0 -4.3888 2.8534 -0.1818 H 0 0 0 0 0 0 -3.3724 2.9086 -0.1640 N 0 0 0 0 0 0 -0.1761 1.5411 -0.7633 C 0 0 0 0 0 0 1.1350 2.0363 -0.5777 C 0 0 0 0 0 0 2.2557 1.2531 -0.9186 C 0 0 0 0 0 0 2.0781 -0.0378 -1.4502 C 0 0 0 0 0 0 0.7787 -0.5434 -1.6403 C 0 0 0 0 0 0 -0.3401 0.2417 -1.2987 C 0 0 0 0 0 0 -10.3400 3.3833 4.5240 H 0 0 0 0 0 0 -11.0935 4.3500 3.2310 H 0 0 0 0 0 0 -12.0731 3.2912 4.2378 H 0 0 0 0 0 0 -8.7983 4.0193 2.8860 H 0 0 0 0 0 0 -8.3849 0.2259 -0.2747 H 0 0 0 0 0 0 -9.7929 -1.4657 0.4673 H 0 0 0 0 0 0 -11.5433 -1.3977 0.3078 H 0 0 0 0 0 0 -10.5451 -0.4674 -0.8024 H 0 0 0 0 0 0 -5.0935 0.8298 -1.5620 H 0 0 0 0 0 0 -6.1004 -0.1740 -0.5288 H 0 0 0 0 0 0 -6.8205 0.7467 -1.8739 H 0 0 0 0 0 0 -6.4954 4.6004 2.5736 H 0 0 0 0 0 0 -5.6895 8.6701 2.1047 H 0 0 0 0 0 0 -0.5155 4.3129 0.4280 H 0 0 0 0 0 0 1.2920 3.0241 -0.1720 H 0 0 0 0 0 0 3.2520 1.6441 -0.7720 H 0 0 0 0 0 0 2.9368 -0.6389 -1.7121 H 0 0 0 0 0 0 0.6374 -1.5336 -2.0483 H 0 0 0 0 0 0 -1.3323 -0.1584 -1.4497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 46 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01249650 > 40.1731 > 6.61481e-05 > 1 > ZINC01249650-1444 $$$$ ZINC01250065 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7017 5.0621 0.1061 C 0 0 0 0 0 0 -2.2479 4.2279 -0.9490 O 0 0 0 0 0 0 -1.1357 3.4373 -0.7394 C 0 0 0 0 0 0 -0.3076 3.5703 0.4046 C 0 0 0 0 0 0 0.8289 2.7587 0.5723 C 0 0 0 0 0 0 1.1565 1.7866 -0.3891 C 0 0 0 0 0 0 0.3583 1.6690 -1.5461 C 0 0 0 0 0 0 -0.7860 2.4778 -1.7269 C 0 0 0 0 0 0 -1.6236 2.2725 -2.9565 C 0 0 0 0 0 0 -2.8435 2.1583 -2.9261 O 0 0 0 0 0 0 -0.9534 2.2219 -4.1020 N 0 0 0 0 0 0 2.2902 0.9964 -0.2006 N 0 0 0 0 0 0 2.2486 -0.2995 -0.1336 C 0 0 0 0 0 0 1.0204 -1.1846 -0.0278 C 0 0 0 0 0 0 -0.2256 -0.7565 0.4952 C 0 0 0 0 0 0 -1.3234 -1.6342 0.5596 C 0 0 0 0 0 0 -1.1829 -2.9674 0.1394 C 0 0 0 0 0 0 0.0634 -3.4270 -0.3227 C 0 0 0 0 0 0 1.1703 -2.5489 -0.4023 C 0 0 0 0 0 0 2.5172 -3.0518 -0.7814 C 0 0 0 0 0 0 3.5564 -2.2987 -0.5975 N 0 0 0 0 0 0 3.4323 -1.0303 -0.1581 N 0 0 0 0 0 0 4.2811 -0.4892 -0.0771 H 0 0 0 0 0 0 2.7736 -4.3891 -1.3447 C 0 0 0 0 0 0 3.7018 -5.2424 -0.7118 C 0 0 0 0 0 0 3.9458 -6.5175 -1.2606 C 0 0 0 0 0 0 3.2710 -6.9257 -2.4295 C 0 0 0 0 0 0 2.3507 -6.0613 -3.0576 C 0 0 0 0 0 0 2.0984 -4.7837 -2.5186 C 0 0 0 0 0 0 3.5735 -8.4872 -3.0949 Cl 0 0 0 0 0 0 -2.8952 4.4896 1.0143 H 0 0 0 0 0 0 -1.9856 5.8560 0.3216 H 0 0 0 0 0 0 -3.6377 5.5354 -0.1899 H 0 0 0 0 0 0 -0.5177 4.2975 1.1728 H 0 0 0 0 0 0 1.4465 2.8780 1.4507 H 0 0 0 0 0 0 0.6108 0.9267 -2.2893 H 0 0 0 0 0 0 0.0428 2.3610 -4.0977 H 0 0 0 0 0 0 -1.4809 2.1042 -4.9504 H 0 0 0 0 0 0 -0.3649 0.2494 0.8573 H 0 0 0 0 0 0 -2.2716 -1.2824 0.9410 H 0 0 0 0 0 0 -2.0235 -3.6440 0.1986 H 0 0 0 0 0 0 0.1628 -4.4686 -0.5897 H 0 0 0 0 0 0 4.2210 -4.9263 0.1821 H 0 0 0 0 0 0 4.6522 -7.1838 -0.7875 H 0 0 0 0 0 0 1.8421 -6.3804 -3.9555 H 0 0 0 0 0 0 1.3988 -4.1186 -3.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01250065 > 27.5957 > 5.28544e-05 > 1 > ZINC01250065-1445 $$$$ ZINC01252045 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5003 5.2628 0.7485 C 0 0 0 0 0 0 2.4630 3.9556 0.1946 O 0 0 0 0 0 0 1.2535 3.2980 0.1618 C 0 0 0 0 0 0 1.2456 2.0063 -0.4002 C 0 0 0 0 0 0 0.0539 1.2598 -0.4795 C 0 0 0 0 0 0 -1.1587 1.8016 -0.0014 C 0 0 0 0 0 0 -1.1540 3.0893 0.5795 C 0 0 0 0 0 0 0.0391 3.8345 0.6563 C 0 0 0 0 0 0 -2.4142 0.9887 -0.0928 C 0 0 0 0 0 0 -2.4449 -0.2894 0.1058 N 0 0 0 0 0 0 -3.7448 -0.6190 -0.0666 N 0 0 0 0 0 0 -4.0629 -1.5681 0.0740 H 0 0 0 0 0 0 -4.5554 0.4067 -0.3639 C 0 0 0 0 0 0 -6.2070 0.3330 -0.5619 S 0 0 0 0 0 0 -3.6864 1.4406 -0.4392 N 0 0 0 0 0 0 -3.9854 2.7654 -0.6290 N 0 0 0 0 0 0 -4.3837 3.1624 -1.7910 C 0 0 0 0 0 0 -4.7035 4.5707 -2.1119 C 0 0 0 0 0 0 -5.0476 4.8546 -3.4522 C 0 0 0 0 0 0 -5.3465 6.1672 -3.8597 C 0 0 0 0 0 0 -5.3063 7.2171 -2.9269 C 0 0 0 0 0 0 -4.9746 6.9600 -1.5819 C 0 0 0 0 0 0 -4.6740 5.6392 -1.1688 C 0 0 0 0 0 0 -4.3608 5.4218 0.1448 O 0 0 0 0 0 0 -4.9457 8.1184 -0.5967 C 0 0 0 0 0 0 -3.5478 8.6463 -0.3481 C 0 0 0 0 0 0 -3.2309 9.9464 -0.2473 C 0 0 0 0 0 0 3.5190 5.6469 0.6954 H 0 0 0 0 0 0 1.8600 5.9497 0.1933 H 0 0 0 0 0 0 2.2039 5.2596 1.7982 H 0 0 0 0 0 0 2.1676 1.5851 -0.7740 H 0 0 0 0 0 0 0.0751 0.2701 -0.9135 H 0 0 0 0 0 0 -2.0616 3.5174 0.9782 H 0 0 0 0 0 0 -0.0052 4.8160 1.1031 H 0 0 0 0 0 0 -4.4897 2.4300 -2.5936 H 0 0 0 0 0 0 -5.0820 4.0628 -4.1868 H 0 0 0 0 0 0 -5.6052 6.3695 -4.8893 H 0 0 0 0 0 0 -5.5326 8.2242 -3.2464 H 0 0 0 0 0 0 -4.3029 4.4898 0.3151 H 0 0 0 0 0 0 -5.5943 8.9234 -0.9438 H 0 0 0 0 0 0 -5.3628 7.7850 0.3544 H 0 0 0 0 0 0 -2.7767 7.8980 -0.2289 H 0 0 0 0 0 0 -3.9800 10.7180 -0.3507 H 0 0 0 0 0 0 -2.2135 10.2568 -0.0589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01252045 > 59.2651 > 9.16374e-05 > 1 > ZINC01252045-1446 $$$$ ZINC01253522 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 12.3381 -1.6585 -1.4640 C 0 0 0 0 0 0 11.0278 -1.3548 -2.1719 C 0 0 0 0 0 0 10.9933 -0.9762 -3.4642 C 0 0 0 0 0 0 9.7286 -0.6755 -4.1739 C 0 0 0 0 0 0 9.7090 -0.3246 -5.3509 O 0 0 0 0 0 0 8.5815 -0.8070 -3.4413 O 0 0 0 0 0 0 8.5729 -1.1930 -2.1184 C 0 0 0 0 0 0 9.7678 -1.4806 -1.4230 C 0 0 0 0 0 0 9.7056 -1.8682 -0.0662 C 0 0 0 0 0 0 8.4637 -1.9715 0.5904 C 0 0 0 0 0 0 7.2631 -1.6894 -0.1046 C 0 0 0 0 0 0 7.3352 -1.2983 -1.4554 C 0 0 0 0 0 0 6.0068 -1.7691 0.4509 O 0 0 0 0 0 0 5.8824 -2.2215 1.8014 C 0 0 0 0 0 0 4.3984 -2.3462 2.1574 C 0 0 0 0 0 0 4.0585 -2.7891 3.2530 O 0 0 0 0 0 0 3.5394 -1.9587 1.2052 N 0 0 0 0 0 0 2.1876 -2.0541 1.2637 N 0 0 0 0 0 0 1.4833 -1.7923 0.2131 C 0 0 0 0 0 0 1.9964 -1.5274 -1.1532 C 0 0 0 0 0 0 3.0299 -2.3226 -1.7040 C 0 0 0 0 0 0 3.5237 -2.0684 -2.9955 C 0 0 0 0 0 0 2.9767 -1.0276 -3.7652 C 0 0 0 0 0 0 1.9282 -0.2468 -3.2447 C 0 0 0 0 0 0 1.4330 -0.4943 -1.9472 C 0 0 0 0 0 0 0.4139 0.2840 -1.4744 O 0 0 0 0 0 0 4.9360 -3.1310 -3.6962 Br 0 0 0 0 0 0 12.4770 -0.9920 -0.6122 H 0 0 0 0 0 0 12.3507 -2.6889 -1.1071 H 0 0 0 0 0 0 13.1906 -1.5274 -2.1314 H 0 0 0 0 0 0 11.9050 -0.8779 -4.0339 H 0 0 0 0 0 0 10.6057 -2.0914 0.4866 H 0 0 0 0 0 0 8.4613 -2.2699 1.6280 H 0 0 0 0 0 0 6.4271 -1.0787 -1.9967 H 0 0 0 0 0 0 6.3545 -1.5188 2.4892 H 0 0 0 0 0 0 6.3473 -3.2002 1.9283 H 0 0 0 0 0 0 3.9327 -1.5995 0.3470 H 0 0 0 0 0 0 0.4005 -1.7507 0.3374 H 0 0 0 0 0 0 3.4491 -3.1441 -1.1411 H 0 0 0 0 0 0 3.3587 -0.8356 -4.7576 H 0 0 0 0 0 0 1.5119 0.5429 -3.8529 H 0 0 0 0 0 0 0.1201 0.9561 -2.0706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC01253522 > 22.4285 > 0.000133844 > 1 > ZINC01253522-1447 $$$$ ZINC01253523 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4757 14.5527 -0.3495 C 0 0 0 0 0 0 5.4162 13.4042 0.6444 C 0 0 0 0 0 0 5.8068 13.5560 1.9245 C 0 0 0 0 0 0 5.7575 12.4513 2.9095 C 0 0 0 0 0 0 6.1161 12.6002 4.0747 O 0 0 0 0 0 0 5.2886 11.2525 2.4467 O 0 0 0 0 0 0 4.8792 11.0548 1.1457 C 0 0 0 0 0 0 4.9187 12.0956 0.1921 C 0 0 0 0 0 0 4.4882 11.8432 -1.1287 C 0 0 0 0 0 0 4.0227 10.5656 -1.4955 C 0 0 0 0 0 0 3.9807 9.5176 -0.5435 C 0 0 0 0 0 0 4.4123 9.7793 0.7716 C 0 0 0 0 0 0 3.5415 8.2402 -0.8139 O 0 0 0 0 0 0 3.0979 7.9468 -2.1396 C 0 0 0 0 0 0 2.6551 6.4843 -2.2277 C 0 0 0 0 0 0 2.2367 6.0316 -3.2922 O 0 0 0 0 0 0 2.7504 5.7552 -1.1061 N 0 0 0 0 0 0 2.4014 4.4503 -1.0145 N 0 0 0 0 0 0 2.5445 3.8717 0.1240 C 0 0 0 0 0 0 2.2002 2.4523 0.3537 C 0 0 0 0 0 0 2.4071 1.9424 1.6552 C 0 0 0 0 0 0 2.1070 0.6030 1.9633 C 0 0 0 0 0 0 1.5938 -0.2502 0.9720 C 0 0 0 0 0 0 1.3815 0.2402 -0.3288 C 0 0 0 0 0 0 1.6794 1.5802 -0.6455 C 0 0 0 0 0 0 1.4470 1.9842 -1.9291 O 0 0 0 0 0 0 2.3973 -0.0514 3.7251 Br 0 0 0 0 0 0 6.1299 14.3028 -1.1853 H 0 0 0 0 0 0 4.4814 14.7750 -0.7383 H 0 0 0 0 0 0 5.8617 15.4610 0.1147 H 0 0 0 0 0 0 6.1753 14.5068 2.2790 H 0 0 0 0 0 0 4.5090 12.6227 -1.8754 H 0 0 0 0 0 0 3.7039 10.4191 -2.5166 H 0 0 0 0 0 0 4.3862 8.9903 1.5085 H 0 0 0 0 0 0 3.9010 8.1078 -2.8602 H 0 0 0 0 0 0 2.2527 8.5800 -2.4132 H 0 0 0 0 0 0 3.1054 6.2076 -0.2749 H 0 0 0 0 0 0 2.9363 4.4371 0.9715 H 0 0 0 0 0 0 2.8004 2.5753 2.4371 H 0 0 0 0 0 0 1.3635 -1.2785 1.2091 H 0 0 0 0 0 0 0.9868 -0.4151 -1.0920 H 0 0 0 0 0 0 1.6727 2.9005 -2.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC01253523 > 16.6682 > 9.29498e-05 > 1 > ZINC01253523-1448 $$$$ ZINC01254733 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.9521 6.4314 -7.7448 C 0 0 0 0 0 0 -5.4857 5.7425 -6.4613 C 0 0 0 0 0 0 -5.1220 6.7453 -5.5239 O 0 0 0 0 0 0 -4.6926 6.3460 -4.2745 C 0 0 0 0 0 0 -4.5418 4.9977 -3.8655 C 0 0 0 0 0 0 -4.0963 4.6853 -2.5617 C 0 0 0 0 0 0 -3.8008 5.7335 -1.6596 C 0 0 0 0 0 0 -3.9453 7.0748 -2.0595 C 0 0 0 0 0 0 -4.3876 7.3716 -3.3600 C 0 0 0 0 0 0 -4.5314 8.6633 -3.7603 O 0 0 0 0 0 0 -3.9487 3.2740 -2.1771 C 0 0 0 0 0 0 -3.6122 2.9143 -0.9850 N 0 0 0 0 0 0 -3.4797 1.5813 -0.6755 N 0 0 0 0 0 0 -2.3347 1.0643 -0.0725 C 0 0 0 0 0 0 -2.4996 -0.1943 0.1770 N 0 0 0 0 0 0 -3.7667 -0.4441 -0.2185 N 0 0 0 0 0 0 -4.1801 -1.3571 -0.0884 H 0 0 0 0 0 0 -4.4291 0.6145 -0.7067 C 0 0 0 0 0 0 -6.0258 0.6269 -1.1844 S 0 0 0 0 0 0 -1.0589 1.7929 0.2205 C 0 0 0 0 0 0 0.1763 1.1501 -0.0099 C 0 0 0 0 0 0 1.3858 1.8162 0.2673 C 0 0 0 0 0 0 1.3874 3.1262 0.7854 C 0 0 0 0 0 0 0.1466 3.7647 1.0313 C 0 0 0 0 0 0 -1.0648 3.1001 0.7551 C 0 0 0 0 0 0 2.6164 3.6998 1.0238 O 0 0 0 0 0 0 2.6506 5.0218 1.5413 C 0 0 0 0 0 0 -6.8121 7.0734 -7.5532 H 0 0 0 0 0 0 -5.1594 7.0490 -8.1674 H 0 0 0 0 0 0 -6.2430 5.6984 -8.4975 H 0 0 0 0 0 0 -4.6329 5.0980 -6.6805 H 0 0 0 0 0 0 -6.2914 5.1226 -6.0644 H 0 0 0 0 0 0 -4.7672 4.1867 -4.5409 H 0 0 0 0 0 0 -3.4617 5.5189 -0.6565 H 0 0 0 0 0 0 -3.7193 7.8757 -1.3709 H 0 0 0 0 0 0 -4.8454 8.6661 -4.6549 H 0 0 0 0 0 0 -4.1352 2.5155 -2.9396 H 0 0 0 0 0 0 0.2016 0.1438 -0.4037 H 0 0 0 0 0 0 2.3265 1.3178 0.0827 H 0 0 0 0 0 0 0.0960 4.7639 1.4356 H 0 0 0 0 0 0 -1.9987 3.6013 0.9642 H 0 0 0 0 0 0 2.1677 5.0803 2.5177 H 0 0 0 0 0 0 3.6879 5.3316 1.6682 H 0 0 0 0 0 0 2.1766 5.7294 0.8597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01254733 > 42.9215 > 8.89211e-05 > 1 > ZINC01254733-1449 $$$$ ZINC01254978 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 14.4262 10.0927 3.6446 C 0 0 0 0 0 0 13.2421 9.5287 4.1886 O 0 0 0 0 0 0 12.2517 9.1319 3.3173 C 0 0 0 0 0 0 11.0878 8.5782 3.8843 C 0 0 0 0 0 0 10.0220 8.1451 3.0729 C 0 0 0 0 0 0 10.1024 8.2706 1.6669 C 0 0 0 0 0 0 11.2721 8.8081 1.0937 C 0 0 0 0 0 0 12.3366 9.2412 1.9077 C 0 0 0 0 0 0 9.0789 7.8354 0.7841 N 0 0 0 0 0 0 7.7593 7.7413 0.9986 C 0 0 0 0 0 0 7.2255 8.0550 2.0669 O 0 0 0 0 0 0 7.1483 7.2740 -0.1545 N 0 0 0 0 0 0 5.8589 7.1335 -0.2302 C 0 0 0 0 0 0 4.8918 7.3993 0.7352 N 0 0 0 0 0 0 5.1657 7.7609 1.6420 H 0 0 0 0 0 0 3.6116 7.1884 0.4614 N 0 0 0 0 0 0 3.4660 6.7417 -0.7320 C 0 0 0 0 0 0 4.9559 6.5341 -1.6714 S 0 0 0 0 0 0 2.1454 6.3921 -1.3584 C 0 0 0 0 0 0 1.8393 4.8991 -1.2237 C 0 0 0 0 0 0 1.7614 4.2187 -2.2437 O 0 0 0 0 0 0 1.6413 4.4368 0.0264 N 0 0 0 0 0 0 1.3498 3.1214 0.4836 C 0 0 0 0 0 0 1.3702 1.9675 -0.3385 C 0 0 0 0 0 0 1.0771 0.7014 0.2046 C 0 0 0 0 0 0 0.7649 0.5711 1.5704 C 0 0 0 0 0 0 0.7484 1.7107 2.3953 C 0 0 0 0 0 0 1.0412 2.9774 1.8541 C 0 0 0 0 0 0 15.1043 10.3567 4.4559 H 0 0 0 0 0 0 14.9454 9.3832 2.9989 H 0 0 0 0 0 0 14.2126 11.0038 3.0840 H 0 0 0 0 0 0 11.0150 8.4800 4.9573 H 0 0 0 0 0 0 9.1588 7.7076 3.5500 H 0 0 0 0 0 0 11.3593 8.9007 0.0212 H 0 0 0 0 0 0 13.2085 9.6529 1.4241 H 0 0 0 0 0 0 9.3631 7.6248 -0.1600 H 0 0 0 0 0 0 2.1543 6.6618 -2.4150 H 0 0 0 0 0 0 1.3410 6.9675 -0.8999 H 0 0 0 0 0 0 1.7197 5.1333 0.7511 H 0 0 0 0 0 0 1.6122 2.0194 -1.3888 H 0 0 0 0 0 0 1.0945 -0.1715 -0.4317 H 0 0 0 0 0 0 0.5408 -0.4019 1.9839 H 0 0 0 0 0 0 0.5113 1.6129 3.4448 H 0 0 0 0 0 0 1.0234 3.8384 2.5061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01254978 > 6.44814 > 0.000178761 > 1 > ZINC01254978-1450 $$$$ ZINC01260444 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2151 3.9483 -1.2709 C 0 0 0 0 0 0 2.6452 3.9267 0.1612 C 0 0 0 0 0 0 2.5685 5.3870 0.6572 C 0 0 0 0 0 0 3.6157 3.1674 1.0872 C 0 0 0 0 0 0 1.2771 3.2205 0.1599 C 0 0 0 0 0 0 1.1876 1.8769 -0.2738 C 0 0 0 0 0 0 -0.0467 1.1994 -0.2912 C 0 0 0 0 0 0 -1.2260 1.8556 0.1191 C 0 0 0 0 0 0 -1.1452 3.1906 0.5702 C 0 0 0 0 0 0 0.0904 3.8663 0.5853 C 0 0 0 0 0 0 -2.5271 1.1138 0.0955 C 0 0 0 0 0 0 -2.6332 -0.1380 0.4060 N 0 0 0 0 0 0 -3.9500 -0.4057 0.2557 N 0 0 0 0 0 0 -4.3228 -1.3190 0.4757 H 0 0 0 0 0 0 -4.6985 0.6344 -0.1383 C 0 0 0 0 0 0 -6.3500 0.6401 -0.3499 S 0 0 0 0 0 0 -3.7715 1.6062 -0.2949 N 0 0 0 0 0 0 -3.9998 2.9216 -0.6053 N 0 0 0 0 0 0 -4.3121 3.2317 -1.8186 C 0 0 0 0 0 0 -4.5626 4.6173 -2.2697 C 0 0 0 0 0 0 -4.7930 4.8121 -3.6508 C 0 0 0 0 0 0 -5.0265 6.0991 -4.1725 C 0 0 0 0 0 0 -5.0327 7.2133 -3.3148 C 0 0 0 0 0 0 -4.8097 7.0366 -1.9373 C 0 0 0 0 0 0 -4.5791 5.7516 -1.4086 C 0 0 0 0 0 0 -4.3852 5.6506 -0.0604 O 0 0 0 0 0 0 2.5387 4.4634 -1.9543 H 0 0 0 0 0 0 4.1752 4.4638 -1.3103 H 0 0 0 0 0 0 3.3756 2.9455 -1.6661 H 0 0 0 0 0 0 2.2021 5.4461 1.6828 H 0 0 0 0 0 0 3.5502 5.8617 0.6445 H 0 0 0 0 0 0 1.9155 5.9930 0.0279 H 0 0 0 0 0 0 3.7861 2.1435 0.7552 H 0 0 0 0 0 0 4.5901 3.6551 1.1299 H 0 0 0 0 0 0 3.2288 3.1191 2.1058 H 0 0 0 0 0 0 2.0723 1.3497 -0.5985 H 0 0 0 0 0 0 -0.0844 0.1721 -0.6256 H 0 0 0 0 0 0 -2.0266 3.7100 0.9160 H 0 0 0 0 0 0 0.0961 4.8872 0.9346 H 0 0 0 0 0 0 -4.3956 2.4391 -2.5646 H 0 0 0 0 0 0 -4.7914 3.9698 -4.3278 H 0 0 0 0 0 0 -5.2010 6.2313 -5.2309 H 0 0 0 0 0 0 -5.2118 8.2029 -3.7098 H 0 0 0 0 0 0 -4.8207 7.8925 -1.2779 H 0 0 0 0 0 0 -4.3447 4.7389 0.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC01260444 > 52.7045 > 9.41261e-05 > 1 > ZINC01260444-1451 $$$$ ZINC01261275 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.1067 2.0423 -4.4671 C 0 0 0 0 0 0 -3.6499 2.4727 -4.3897 C 0 0 0 0 0 0 -2.9029 2.6835 -3.2732 C 0 0 0 0 0 0 -1.4052 3.0266 -3.3696 C 0 0 1 0 0 0 -0.9138 4.0496 -2.3625 C 0 0 0 0 0 0 -1.3261 5.3879 -2.2203 C 0 0 0 0 0 0 -0.7237 6.1646 -1.2064 C 0 0 0 0 0 0 0.2656 5.6050 -0.3625 C 0 0 0 0 0 0 0.6691 4.2604 -0.5190 C 0 0 0 0 0 0 0.0580 3.5021 -1.5359 C 0 0 0 0 0 0 0.2835 2.1609 -1.8901 N 0 0 0 0 0 0 -0.5105 1.8423 -2.9408 C 0 0 0 0 0 0 -0.5329 0.7750 -3.5539 O 0 0 0 0 0 0 1.2690 1.3393 -1.1709 C 0 0 0 0 0 0 1.4145 -0.1196 -1.5901 C 0 0 0 0 0 0 2.4623 -0.4887 -2.4621 C 0 0 0 0 0 0 2.6118 -1.8285 -2.8688 C 0 0 0 0 0 0 1.7131 -2.8085 -2.4070 C 0 0 0 0 0 0 0.6646 -2.4461 -1.5399 C 0 0 0 0 0 0 0.5105 -1.1074 -1.1303 C 0 0 0 0 0 0 -0.7915 -0.7044 -0.0678 Cl 0 0 0 0 0 0 -1.0627 3.4248 -4.7989 C 0 0 0 0 0 0 -1.8913 3.1787 -5.8358 C 0 0 0 0 0 0 -3.1329 2.6274 -5.6549 O 0 0 0 0 0 0 -1.6335 3.4464 -7.1669 N 0 0 0 0 0 0 0.2286 4.0002 -5.0023 C 0 0 0 0 0 0 1.2798 4.4464 -5.1971 N 0 0 0 0 0 0 -3.4829 2.5906 -1.9003 C 0 0 0 0 0 0 -2.8781 2.1305 -0.9313 O 0 0 0 0 0 0 -4.7333 3.0787 -1.8165 O 0 0 0 0 0 0 -5.4016 3.0613 -0.5668 C 0 0 0 0 0 0 -5.7672 2.8823 -4.2519 H 0 0 0 0 0 0 -5.3451 1.6756 -5.4660 H 0 0 0 0 0 0 -5.3165 1.2377 -3.7617 H 0 0 0 0 0 0 -2.0826 5.8121 -2.8653 H 0 0 0 0 0 0 -1.0200 7.1952 -1.0731 H 0 0 0 0 0 0 0.7166 6.2122 0.4091 H 0 0 0 0 0 0 1.4235 3.8375 0.1282 H 0 0 0 0 0 0 2.2404 1.8244 -1.2687 H 0 0 0 0 0 0 1.0321 1.3708 -0.1071 H 0 0 0 0 0 0 3.1514 0.2570 -2.8311 H 0 0 0 0 0 0 3.4126 -2.1030 -3.5404 H 0 0 0 0 0 0 1.8230 -3.8359 -2.7215 H 0 0 0 0 0 0 -0.0298 -3.1951 -1.1894 H 0 0 0 0 0 0 -2.2768 3.1341 -7.8819 H 0 0 0 0 0 0 -0.7239 3.7355 -7.5039 H 0 0 0 0 0 0 -6.3988 3.4882 -0.6719 H 0 0 0 0 0 0 -5.5043 2.0406 -0.1958 H 0 0 0 0 0 0 -4.8553 3.6470 0.1737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01261275 > 4_S_12_3_22_5 > 27.8591 > 7.06719e-05 > 1 > 4_S_12_3_22_5 > 4_S_12_3_22_5 > ZINC01261275-1452 $$$$ ZINC01261276 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0822 2.1647 -0.4954 C 0 0 0 0 0 0 -0.2436 1.9716 0.9771 C 0 0 0 0 0 0 0.3140 2.6182 2.0326 C 0 0 0 0 0 0 -0.0932 2.2743 3.4788 C 0 0 2 0 0 0 -0.1304 3.4418 4.4481 C 0 0 0 0 0 0 -0.9098 4.6107 4.3627 C 0 0 0 0 0 0 -0.7852 5.5692 5.3920 C 0 0 0 0 0 0 0.0991 5.3517 6.4758 C 0 0 0 0 0 0 0.8738 4.1728 6.5476 C 0 0 0 0 0 0 0.7363 3.2290 5.5116 C 0 0 0 0 0 0 1.3917 1.9965 5.3508 N 0 0 0 0 0 0 0.9773 1.4227 4.1955 C 0 0 0 0 0 0 1.3774 0.3627 3.7148 O 0 0 0 0 0 0 2.3517 1.5061 6.3518 C 0 0 0 0 0 0 2.8670 0.0790 6.1982 C 0 0 0 0 0 0 4.1737 -0.1412 5.7101 C 0 0 0 0 0 0 4.6653 -1.4521 5.5587 C 0 0 0 0 0 0 3.8531 -2.5517 5.8940 C 0 0 0 0 0 0 2.5486 -2.3387 6.3791 C 0 0 0 0 0 0 2.0522 -1.0297 6.5320 C 0 0 0 0 0 0 0.4440 -0.8080 7.1249 Cl 0 0 0 0 0 0 -1.4060 1.5006 3.4607 C 0 0 0 0 0 0 -1.8685 0.8980 2.3441 C 0 0 0 0 0 0 -1.2319 1.0284 1.1368 O 0 0 0 0 0 0 -3.0080 0.1223 2.2480 N 0 0 0 0 0 0 -2.0993 1.3858 4.7044 C 0 0 0 0 0 0 -2.6883 1.2729 5.6952 N 0 0 0 0 0 0 1.2938 3.7192 1.8031 C 0 0 0 0 0 0 1.1928 4.5549 0.9032 O 0 0 0 0 0 0 2.2888 3.7339 2.7077 O 0 0 0 0 0 0 3.2606 4.7634 2.6564 C 0 0 0 0 0 0 1.1589 2.1335 -0.6642 H 0 0 0 0 0 0 -0.2986 3.1234 -0.8485 H 0 0 0 0 0 0 -0.3733 1.3784 -1.0980 H 0 0 0 0 0 0 -1.5847 4.7744 3.5341 H 0 0 0 0 0 0 -1.3726 6.4756 5.3534 H 0 0 0 0 0 0 0.1793 6.0936 7.2573 H 0 0 0 0 0 0 1.5455 4.0113 7.3780 H 0 0 0 0 0 0 3.2016 2.1886 6.3572 H 0 0 0 0 0 0 1.8975 1.5917 7.3394 H 0 0 0 0 0 0 4.8031 0.6943 5.4407 H 0 0 0 0 0 0 5.6642 -1.6145 5.1795 H 0 0 0 0 0 0 4.2268 -3.5581 5.7741 H 0 0 0 0 0 0 1.9216 -3.1810 6.6312 H 0 0 0 0 0 0 -3.5434 -0.1733 3.0547 H 0 0 0 0 0 0 -3.2269 -0.3585 1.3858 H 0 0 0 0 0 0 3.7913 4.7504 1.7035 H 0 0 0 0 0 0 2.7949 5.7417 2.7829 H 0 0 0 0 0 0 3.9889 4.6267 3.4554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC01261276 > 4_R_12_3_22_5 > 29.1076 > 8.16462e-05 > 1 > 4_R_12_3_22_5 > 4_R_12_3_22_5 > ZINC01261276-1453 $$$$ ZINC01261642 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.2384 6.3678 -7.7665 C 0 0 0 0 0 0 -5.7198 5.6990 -6.4925 C 0 0 0 0 0 0 -5.2874 6.7153 -5.5998 O 0 0 0 0 0 0 -4.8023 6.3358 -4.3646 C 0 0 0 0 0 0 -4.6574 4.9943 -3.9317 C 0 0 0 0 0 0 -4.1522 4.7026 -2.6449 C 0 0 0 0 0 0 -3.7899 5.7646 -1.7844 C 0 0 0 0 0 0 -3.9279 7.0992 -2.2085 C 0 0 0 0 0 0 -4.4305 7.3754 -3.4915 C 0 0 0 0 0 0 -4.5692 8.6603 -3.9151 O 0 0 0 0 0 0 -4.0131 3.2977 -2.2348 C 0 0 0 0 0 0 -3.6390 2.9586 -1.0480 N 0 0 0 0 0 0 -3.5124 1.6309 -0.7142 N 0 0 0 0 0 0 -2.3530 1.1121 -0.1407 C 0 0 0 0 0 0 -2.5243 -0.1390 0.1408 N 0 0 0 0 0 0 -3.8075 -0.3807 -0.2048 N 0 0 0 0 0 0 -4.2270 -1.2853 -0.0408 H 0 0 0 0 0 0 -4.4737 0.6758 -0.6922 C 0 0 0 0 0 0 -6.0858 0.6978 -1.1155 S 0 0 0 0 0 0 -1.0596 1.8303 0.0912 C 0 0 0 0 0 0 0.1586 1.1696 -0.1703 C 0 0 0 0 0 0 1.3848 1.8265 0.0484 C 0 0 0 0 0 0 1.4256 3.1523 0.5406 C 0 0 0 0 0 0 0.1971 3.8018 0.8159 C 0 0 0 0 0 0 -1.0307 3.1468 0.5983 C 0 0 0 0 0 0 2.7871 3.8357 0.7640 C 0 0 0 0 0 0 3.5567 3.8989 -0.5702 C 0 0 0 0 0 0 2.6562 5.2785 1.2983 C 0 0 0 0 0 0 3.6063 3.0284 1.7900 C 0 0 0 0 0 0 -5.4565 6.9583 -8.2443 H 0 0 0 0 0 0 -6.5830 5.6241 -8.4851 H 0 0 0 0 0 0 -7.0741 7.0325 -7.5463 H 0 0 0 0 0 0 -4.8928 5.0314 -6.7396 H 0 0 0 0 0 0 -6.5161 5.1060 -6.0395 H 0 0 0 0 0 0 -4.9332 4.1729 -4.5749 H 0 0 0 0 0 0 -3.4031 5.5657 -0.7954 H 0 0 0 0 0 0 -3.6504 7.9105 -1.5516 H 0 0 0 0 0 0 -4.9286 8.6487 -4.7923 H 0 0 0 0 0 0 -4.2391 2.5261 -2.9729 H 0 0 0 0 0 0 0.1572 0.1553 -0.5440 H 0 0 0 0 0 0 2.3012 1.2970 -0.1658 H 0 0 0 0 0 0 0.1645 4.8090 1.2010 H 0 0 0 0 0 0 -1.9505 3.6635 0.8311 H 0 0 0 0 0 0 2.9911 4.4487 -1.3235 H 0 0 0 0 0 0 4.5182 4.3998 -0.4526 H 0 0 0 0 0 0 3.7612 2.9083 -0.9756 H 0 0 0 0 0 0 2.1472 5.3072 2.2626 H 0 0 0 0 0 0 3.6349 5.7371 1.4438 H 0 0 0 0 0 0 2.1072 5.9171 0.6051 H 0 0 0 0 0 0 3.8113 2.0142 1.4476 H 0 0 0 0 0 0 4.5699 3.4983 1.9899 H 0 0 0 0 0 0 3.0768 2.9500 2.7403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01261642 > 37.8638 > 7.03871e-05 > 1 > ZINC01261642-1454 $$$$ ZINC01262713 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.0769 5.1985 -1.1873 C 0 0 0 0 0 0 -1.0118 4.3145 -2.0054 C 0 0 0 0 0 0 -1.2687 4.5849 -3.2957 C 0 0 0 0 0 0 -2.1357 3.7196 -4.0542 C 0 0 0 0 0 0 -2.7004 2.6351 -3.4737 C 0 0 0 0 0 0 -2.3750 2.2830 -2.0783 C 0 0 0 0 0 0 -2.7942 1.2471 -1.5561 O 0 0 0 0 0 0 -1.5864 3.1681 -1.3858 N 0 0 0 0 0 0 -1.2600 2.8521 0.0225 C 0 0 0 0 0 0 -0.1978 1.8020 0.1755 C 0 0 0 0 0 0 0.9108 1.5883 -0.6066 C 0 0 0 0 0 0 1.7057 0.4902 -0.1665 C 0 0 0 0 0 0 1.1932 -0.1205 0.9471 C 0 0 0 0 0 0 -0.2799 0.6422 1.4764 S 0 0 0 0 0 0 -3.6521 1.7240 -4.2477 C 0 0 2 0 0 0 -3.2568 0.7092 -4.1746 H 0 0 0 0 0 0 -3.6508 2.0765 -5.7245 C 0 0 0 0 0 0 -3.0293 3.1779 -6.1994 C 0 0 0 0 0 0 -2.3489 4.0391 -5.3751 O 0 0 0 0 0 0 -2.9881 3.5825 -7.5199 N 0 0 0 0 0 0 -4.3286 1.1647 -6.5908 C 0 0 0 0 0 0 -4.8484 0.4409 -7.3312 N 0 0 0 0 0 0 -5.0691 1.7386 -3.6836 C 0 0 0 0 0 0 -5.8298 2.9392 -3.7022 C 0 0 0 0 0 0 -7.1445 2.9713 -3.1847 C 0 0 0 0 0 0 -7.6680 1.7823 -2.6544 C 0 0 0 0 0 0 -6.9340 0.6148 -2.6324 C 0 0 0 0 0 0 -5.6266 0.5554 -3.1397 C 0 0 0 0 0 0 -7.6713 -0.3749 -2.0683 O 0 0 0 0 0 0 -8.9037 0.2086 -1.7328 C 0 0 0 0 0 0 -8.8893 1.5631 -2.1052 O 0 0 0 0 0 0 0.6905 4.6153 -0.6771 H 0 0 0 0 0 0 0.4445 5.9104 -1.8283 H 0 0 0 0 0 0 -0.6370 5.7743 -0.4496 H 0 0 0 0 0 0 -0.8276 5.4466 -3.7768 H 0 0 0 0 0 0 -2.1686 2.5053 0.5190 H 0 0 0 0 0 0 -0.9929 3.7301 0.6058 H 0 0 0 0 0 0 1.1779 2.1756 -1.4733 H 0 0 0 0 0 0 2.6105 0.1912 -0.6763 H 0 0 0 0 0 0 1.5824 -0.9715 1.4875 H 0 0 0 0 0 0 -3.4525 3.0834 -8.2685 H 0 0 0 0 0 0 -2.5140 4.4330 -7.7917 H 0 0 0 0 0 0 -5.4049 3.8432 -4.1151 H 0 0 0 0 0 0 -7.7311 3.8777 -3.1945 H 0 0 0 0 0 0 -5.0691 -0.3690 -3.1010 H 0 0 0 0 0 0 -9.7071 -0.3074 -2.2599 H 0 0 0 0 0 0 -9.0656 0.1262 -0.6575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01262713 > 15_S_5_17_23_16 > 63.894 > 0.00013873 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC01262713-1455 $$$$ ZINC01262959 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5056 -4.3654 -4.8126 C 0 0 0 0 0 0 -0.7627 -3.8372 -3.5912 C 0 0 0 0 0 0 -1.2394 -4.0380 -2.3515 C 0 0 0 0 0 0 -0.5434 -3.4914 -1.2147 C 0 0 0 0 0 0 0.6001 -2.7886 -1.3858 C 0 0 0 0 0 0 1.1940 -2.6509 -2.7294 C 0 0 0 0 0 0 2.3057 -2.1437 -2.8999 O 0 0 0 0 0 0 0.4550 -3.1238 -3.7848 N 0 0 0 0 0 0 0.9245 -2.8283 -5.1583 C 0 0 0 0 0 0 0.5391 -1.4566 -5.6363 C 0 0 0 0 0 0 0.9233 -0.2374 -5.1330 C 0 0 0 0 0 0 0.3548 0.8658 -5.8329 C 0 0 0 0 0 0 -0.4549 0.4763 -6.8664 C 0 0 0 0 0 0 -0.5318 -1.2577 -7.0009 S 0 0 0 0 0 0 1.3231 -2.1417 -0.2032 C 0 0 2 0 0 0 2.3171 -2.5903 -0.1954 H 0 0 0 0 0 0 0.6736 -2.5358 1.1117 C 0 0 0 0 0 0 -0.4619 -3.2661 1.1611 C 0 0 0 0 0 0 -1.1013 -3.6966 0.0255 O 0 0 0 0 0 0 -1.1201 -3.6666 2.3083 N 0 0 0 0 0 0 1.3409 -2.1151 2.3047 C 0 0 0 0 0 0 1.8384 -1.8144 3.3083 N 0 0 0 0 0 0 1.4685 -0.6207 -0.3128 C 0 0 0 0 0 0 0.3946 0.1538 -0.8092 C 0 0 0 0 0 0 0.5112 1.5505 -0.9187 C 0 0 0 0 0 0 1.7011 2.1851 -0.5230 C 0 0 0 0 0 0 2.7691 1.4246 -0.0113 C 0 0 0 0 0 0 2.6627 0.0159 0.1053 C 0 0 0 0 0 0 3.6662 -0.7804 0.6151 O 0 0 0 0 0 0 4.7621 -0.1518 1.2623 C 0 0 0 0 0 0 -2.4701 -4.7881 -4.5291 H 0 0 0 0 0 0 -1.7095 -3.5704 -5.5299 H 0 0 0 0 0 0 -0.9378 -5.1563 -5.3038 H 0 0 0 0 0 0 -2.1613 -4.5808 -2.1966 H 0 0 0 0 0 0 2.0116 -2.9148 -5.2034 H 0 0 0 0 0 0 0.6052 -3.5772 -5.8793 H 0 0 0 0 0 0 1.5900 -0.0943 -4.2934 H 0 0 0 0 0 0 0.5612 1.8900 -5.5563 H 0 0 0 0 0 0 -1.0066 1.0966 -7.5582 H 0 0 0 0 0 0 -0.8097 -3.4187 3.2396 H 0 0 0 0 0 0 -1.9806 -4.1944 2.2601 H 0 0 0 0 0 0 -0.5281 -0.3197 -1.1115 H 0 0 0 0 0 0 -0.3120 2.1340 -1.3052 H 0 0 0 0 0 0 1.7949 3.2579 -0.6066 H 0 0 0 0 0 0 3.6645 1.9482 0.2853 H 0 0 0 0 0 0 5.3669 0.4187 0.5565 H 0 0 0 0 0 0 4.4279 0.5032 2.0683 H 0 0 0 0 0 0 5.4031 -0.9148 1.7036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01262959 > 15_S_5_17_23_16 > 52.7637 > 8.7884e-05 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC01262959-1456 $$$$ ZINC01262960 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.0789 0.9516 4.7365 C 0 0 0 0 0 0 6.2017 1.3224 3.5464 C 0 0 0 0 0 0 6.5688 1.0126 2.2923 C 0 0 0 0 0 0 5.6976 1.3249 1.1883 C 0 0 0 0 0 0 4.4991 1.9150 1.4059 C 0 0 0 0 0 0 4.1111 2.3311 2.7681 C 0 0 0 0 0 0 3.0820 2.9755 2.9839 O 0 0 0 0 0 0 4.9688 1.9936 3.7859 N 0 0 0 0 0 0 4.5457 2.2895 5.1733 C 0 0 0 0 0 0 3.4936 1.3498 5.6861 C 0 0 0 0 0 0 3.4022 -0.0072 5.4976 C 0 0 0 0 0 0 2.2588 -0.5850 6.1222 C 0 0 0 0 0 0 1.4926 0.3396 6.7808 C 0 0 0 0 0 0 2.1605 1.9419 6.6432 S 0 0 0 0 0 0 3.5375 2.2125 0.2535 C 0 0 1 0 0 0 3.3780 3.2909 0.2833 H 0 0 0 0 0 0 4.1896 1.9198 -1.0862 C 0 0 0 0 0 0 5.4067 1.3417 -1.1810 C 0 0 0 0 0 0 6.1321 0.9859 -0.0717 O 0 0 0 0 0 0 6.0708 1.0351 -2.3536 N 0 0 0 0 0 0 3.4578 2.3102 -2.2514 C 0 0 0 0 0 0 2.9233 2.6122 -3.2354 N 0 0 0 0 0 0 2.1828 1.5077 0.3668 C 0 0 0 0 0 0 2.1234 0.1673 0.8126 C 0 0 0 0 0 0 0.8886 -0.4963 0.9194 C 0 0 0 0 0 0 -0.2968 0.1740 0.5722 C 0 0 0 0 0 0 -0.2463 1.5028 0.1113 C 0 0 0 0 0 0 0.9929 2.1818 -0.0026 C 0 0 0 0 0 0 1.1097 3.4749 -0.4670 O 0 0 0 0 0 0 -0.0355 4.0958 -1.0308 C 0 0 0 0 0 0 6.5179 0.4018 5.4933 H 0 0 0 0 0 0 7.9036 0.3085 4.4269 H 0 0 0 0 0 0 7.5148 1.8426 5.1900 H 0 0 0 0 0 0 7.5014 0.5003 2.1016 H 0 0 0 0 0 0 5.3693 2.3308 5.8812 H 0 0 0 0 0 0 4.1543 3.3081 5.2072 H 0 0 0 0 0 0 4.1083 -0.6010 4.9351 H 0 0 0 0 0 0 2.0416 -1.6420 6.0646 H 0 0 0 0 0 0 0.5759 0.1851 7.3316 H 0 0 0 0 0 0 5.6787 1.2045 -3.2716 H 0 0 0 0 0 0 6.9752 0.5843 -2.3406 H 0 0 0 0 0 0 3.0271 -0.3616 1.0773 H 0 0 0 0 0 0 0.8508 -1.5181 1.2683 H 0 0 0 0 0 0 -1.2476 -0.3315 0.6557 H 0 0 0 0 0 0 -1.1773 1.9816 -0.1487 H 0 0 0 0 0 0 -0.4436 3.5081 -1.8544 H 0 0 0 0 0 0 -0.8100 4.2582 -0.2802 H 0 0 0 0 0 0 0.2455 5.0702 -1.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01262960 > 15_R_5_17_23_16 > 53.5188 > 6.55631e-05 > 1 > 15_R_5_17_23_16 > 15_R_5_17_23_16 > ZINC01262960-1457 $$$$ ZINC01268852 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.1235 -4.1961 -1.7107 C 0 0 0 0 0 0 2.7840 -3.6215 -1.2635 C 0 0 0 0 0 0 2.6550 -2.3196 -0.9593 C 0 0 0 0 0 0 1.3725 -1.7962 -0.5631 C 0 0 0 0 0 0 0.2934 -2.6098 -0.4892 C 0 0 0 0 0 0 0.3990 -4.0258 -0.8902 C 0 0 0 0 0 0 -0.5892 -4.7628 -0.9361 O 0 0 0 0 0 0 1.6533 -4.4857 -1.2066 N 0 0 0 0 0 0 1.7951 -5.9081 -1.5891 C 0 0 0 0 0 0 1.3468 -6.2049 -2.9912 C 0 0 0 0 0 0 1.4615 -5.4162 -4.1097 C 0 0 0 0 0 0 0.9185 -6.0200 -5.2810 C 0 0 0 0 0 0 0.3963 -7.2632 -5.0411 C 0 0 0 0 0 0 0.5602 -7.7159 -3.3679 S 0 0 0 0 0 0 -1.0669 -2.0859 -0.0320 C 0 0 2 0 0 0 -1.7914 -2.3454 -0.8060 H 0 0 0 0 0 0 -1.0567 -0.5698 0.0513 C 0 0 0 0 0 0 0.0822 0.1475 -0.0641 C 0 0 0 0 0 0 1.2981 -0.4522 -0.2793 O 0 0 0 0 0 0 0.1884 1.5230 0.0132 N 0 0 0 0 0 0 -2.3254 0.0598 0.2382 C 0 0 0 0 0 0 -3.3350 0.6136 0.3661 N 0 0 0 0 0 0 -1.5171 -2.7034 1.2882 C 0 0 0 0 0 0 -0.8047 -2.4422 2.4781 C 0 0 0 0 0 0 -1.2201 -3.0105 3.6978 C 0 0 0 0 0 0 -2.3573 -3.8545 3.7456 C 0 0 0 0 0 0 -3.0595 -4.1133 2.5523 C 0 0 0 0 0 0 -2.6470 -3.5448 1.3323 C 0 0 0 0 0 0 -2.8330 -4.4526 4.8919 O 0 0 0 0 0 0 -2.1541 -4.1964 6.1121 C 0 0 0 0 0 0 4.0321 -4.7683 -2.6346 H 0 0 0 0 0 0 4.8426 -3.3994 -1.9051 H 0 0 0 0 0 0 4.5476 -4.8355 -0.9356 H 0 0 0 0 0 0 3.5056 -1.6545 -1.0112 H 0 0 0 0 0 0 2.8013 -6.2917 -1.4378 H 0 0 0 0 0 0 1.2045 -6.5130 -0.8980 H 0 0 0 0 0 0 1.9113 -4.4340 -4.1296 H 0 0 0 0 0 0 0.9289 -5.5271 -6.2427 H 0 0 0 0 0 0 -0.0783 -7.9398 -5.7374 H 0 0 0 0 0 0 1.0836 1.9844 -0.0737 H 0 0 0 0 0 0 -0.6025 2.1324 0.1818 H 0 0 0 0 0 0 0.0664 -1.8028 2.4611 H 0 0 0 0 0 0 -0.6480 -2.7837 4.5839 H 0 0 0 0 0 0 -3.9248 -4.7593 2.5744 H 0 0 0 0 0 0 -3.1982 -3.7697 0.4304 H 0 0 0 0 0 0 -2.6535 -4.7305 6.9203 H 0 0 0 0 0 0 -1.1216 -4.5462 6.0745 H 0 0 0 0 0 0 -2.1684 -3.1344 6.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01268852 > 15_S_5_17_23_16 > 53.528 > 5.37638e-05 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC01268852-1458 $$$$ ZINC01268853 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.6772 2.7461 1.8108 C 0 0 0 0 0 0 4.5174 1.8486 1.3956 C 0 0 0 0 0 0 3.2941 2.3567 1.1724 C 0 0 0 0 0 0 2.2287 1.4979 0.7215 C 0 0 0 0 0 0 2.4563 0.1818 0.5038 C 0 0 0 0 0 0 3.7665 -0.4116 0.8308 C 0 0 0 0 0 0 3.9567 -1.6298 0.7840 O 0 0 0 0 0 0 4.7546 0.4538 1.2309 N 0 0 0 0 0 0 6.1133 -0.0971 1.4373 C 0 0 0 0 0 0 6.8181 -0.4372 0.1567 C 0 0 0 0 0 0 6.8225 0.2665 -1.0224 C 0 0 0 0 0 0 7.5912 -0.3592 -2.0464 C 0 0 0 0 0 0 8.1658 -1.5320 -1.6340 C 0 0 0 0 0 0 7.7701 -1.8930 0.0228 S 0 0 0 0 0 0 1.3635 -0.7345 -0.0427 C 0 0 1 0 0 0 1.2697 -1.5771 0.6447 H 0 0 0 0 0 0 0.0195 -0.0278 -0.0368 C 0 0 0 0 0 0 -0.0956 1.2927 0.2241 C 0 0 0 0 0 0 0.9964 2.0728 0.5128 O 0 0 0 0 0 0 -1.2708 2.0196 0.2376 N 0 0 0 0 0 0 -1.1228 -0.8439 -0.3016 C 0 0 0 0 0 0 -2.0787 -1.4715 -0.4881 N 0 0 0 0 0 0 1.6981 -1.2687 -1.4319 C 0 0 0 0 0 0 1.7680 -0.3923 -2.5359 C 0 0 0 0 0 0 2.0822 -0.8831 -3.8179 C 0 0 0 0 0 0 2.3356 -2.2631 -4.0155 C 0 0 0 0 0 0 2.2678 -3.1298 -2.9072 C 0 0 0 0 0 0 1.9520 -2.6416 -1.6252 C 0 0 0 0 0 0 2.6512 -2.8285 -5.2316 O 0 0 0 0 0 0 2.7168 -1.9797 -6.3675 C 0 0 0 0 0 0 6.5394 2.6141 1.1557 H 0 0 0 0 0 0 5.3957 3.7982 1.7530 H 0 0 0 0 0 0 5.9744 2.5459 2.8409 H 0 0 0 0 0 0 3.1063 3.4146 1.2920 H 0 0 0 0 0 0 6.7565 0.5339 2.0445 H 0 0 0 0 0 0 6.0286 -1.0019 2.0425 H 0 0 0 0 0 0 6.3010 1.1985 -1.1869 H 0 0 0 0 0 0 7.6902 0.0652 -3.0352 H 0 0 0 0 0 0 8.7884 -2.2113 -2.1985 H 0 0 0 0 0 0 -2.1769 1.6141 0.0381 H 0 0 0 0 0 0 -1.2708 3.0105 0.4373 H 0 0 0 0 0 0 1.5824 0.6641 -2.4041 H 0 0 0 0 0 0 2.1243 -0.1791 -4.6341 H 0 0 0 0 0 0 2.4654 -4.1829 -3.0433 H 0 0 0 0 0 0 1.9206 -3.3274 -0.7906 H 0 0 0 0 0 0 3.4889 -1.2180 -6.2513 H 0 0 0 0 0 0 2.9695 -2.5735 -7.2458 H 0 0 0 0 0 0 1.7576 -1.4974 -6.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01268853 > 15_R_5_17_23_16 > 53.4427 > 7.42339e-05 > 1 > 15_R_5_17_23_16 > 15_R_5_17_23_16 > ZINC01268853-1459 $$$$ ZINC01269652 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8544 -0.9025 0.0211 C 0 0 0 0 0 0 2.4570 -0.4169 -0.3678 C 0 0 0 0 0 0 2.3648 0.9673 -0.0635 O 0 0 0 0 0 0 1.1843 1.6214 -0.3398 C 0 0 0 0 0 0 0.0396 1.0026 -0.9010 C 0 0 0 0 0 0 -1.1240 1.7542 -1.1542 C 0 0 0 0 0 0 -1.1612 3.1269 -0.8457 C 0 0 0 0 0 0 -0.0331 3.7534 -0.2727 C 0 0 0 0 0 0 1.1346 2.9961 -0.0355 C 0 0 0 0 0 0 -0.0388 5.2126 0.0574 C 0 0 0 0 0 0 0.9686 5.9912 -0.1714 N 0 0 0 0 0 0 0.5505 7.2027 0.2548 N 0 0 0 0 0 0 1.1349 8.0201 0.1470 H 0 0 0 0 0 0 -0.6984 7.2342 0.7416 C 0 0 0 0 0 0 -1.5090 8.5979 1.2531 S 0 0 0 0 0 0 -1.0599 5.9295 0.6778 N 0 0 0 0 0 0 -2.2820 5.3694 0.9666 N 0 0 0 0 0 0 -2.7682 5.4517 2.1584 C 0 0 0 0 0 0 -4.0658 4.8641 2.5221 C 0 0 0 0 0 0 -4.8179 4.1009 1.5994 C 0 0 0 0 0 0 -6.0536 3.5456 1.9796 C 0 0 0 0 0 0 -6.5418 3.7537 3.2809 C 0 0 0 0 0 0 -5.8139 4.5138 4.2160 C 0 0 0 0 0 0 -4.5688 5.0672 3.8266 C 0 0 0 0 0 0 -6.3820 4.6618 5.4650 O 0 0 0 0 0 0 -5.6991 5.4637 6.4179 C 0 0 0 0 0 0 -7.7344 3.2222 3.6614 O 0 0 0 0 0 0 3.9737 -1.9642 -0.1948 H 0 0 0 0 0 0 4.6227 -0.3592 -0.5294 H 0 0 0 0 0 0 4.0365 -0.7535 1.0855 H 0 0 0 0 0 0 1.7054 -0.9801 0.1876 H 0 0 0 0 0 0 2.2940 -0.5846 -1.4336 H 0 0 0 0 0 0 0.0297 -0.0472 -1.1513 H 0 0 0 0 0 0 -1.9895 1.2762 -1.5898 H 0 0 0 0 0 0 -2.0562 3.6944 -1.0574 H 0 0 0 0 0 0 2.0082 3.4700 0.3894 H 0 0 0 0 0 0 -2.2089 5.9741 2.9367 H 0 0 0 0 0 0 -4.4547 3.9347 0.5955 H 0 0 0 0 0 0 -6.6280 2.9620 1.2751 H 0 0 0 0 0 0 -3.9851 5.6554 4.5179 H 0 0 0 0 0 0 -6.2804 5.5023 7.3391 H 0 0 0 0 0 0 -4.7216 5.0461 6.6630 H 0 0 0 0 0 0 -5.5764 6.4881 6.0632 H 0 0 0 0 0 0 -7.9033 3.4737 4.5596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01269652 > 40.729 > 6.60018e-05 > 1 > ZINC01269652-1460 $$$$ ZINC01269879 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.5508 5.7955 -5.9841 C 0 0 0 0 0 0 -4.5405 6.0102 -4.8759 C 0 0 0 0 0 0 -3.1737 6.1622 -5.1846 C 0 0 0 0 0 0 -2.2371 6.3737 -4.1553 C 0 0 0 0 0 0 -2.6621 6.4298 -2.8140 C 0 0 0 0 0 0 -4.0287 6.2647 -2.4923 C 0 0 0 0 0 0 -4.9652 6.0673 -3.5320 C 0 0 0 0 0 0 -4.5104 6.3260 -1.0751 C 0 0 0 0 0 0 -5.6239 6.8885 -0.7304 N 0 0 0 0 0 0 -5.6757 6.7257 0.6108 N 0 0 0 0 0 0 -6.4359 7.1137 1.1522 H 0 0 0 0 0 0 -4.6290 6.0799 1.1442 C 0 0 0 0 0 0 -4.3706 5.7827 2.7619 S 0 0 0 0 0 0 -3.8991 5.7716 0.0486 N 0 0 0 0 0 0 -2.6635 5.1797 0.0212 N 0 0 0 0 0 0 -2.5723 3.9129 0.2512 C 0 0 0 0 0 0 -1.2961 3.1651 0.2319 C 0 0 0 0 0 0 -1.3783 1.7637 0.3900 C 0 0 0 0 0 0 -0.2208 0.9650 0.3746 C 0 0 0 0 0 0 1.0394 1.5606 0.1982 C 0 0 0 0 0 0 1.1496 2.9563 0.0399 C 0 0 0 0 0 0 -0.0137 3.7637 0.0623 C 0 0 0 0 0 0 0.1295 5.1177 -0.0682 O 0 0 0 0 0 0 2.5298 3.5691 -0.1407 C 0 0 0 0 0 0 3.1083 4.1093 1.1508 C 0 0 0 0 0 0 4.3886 3.9722 1.5289 C 0 0 0 0 0 0 -5.9322 6.7543 -6.3360 H 0 0 0 0 0 0 -5.0985 5.2750 -6.8288 H 0 0 0 0 0 0 -6.3932 5.1981 -5.6343 H 0 0 0 0 0 0 -2.8382 6.1238 -6.2114 H 0 0 0 0 0 0 -1.1905 6.4974 -4.3947 H 0 0 0 0 0 0 -1.9295 6.6083 -2.0407 H 0 0 0 0 0 0 -6.0146 5.9568 -3.2959 H 0 0 0 0 0 0 -3.4801 3.3474 0.4694 H 0 0 0 0 0 0 -2.3374 1.2848 0.5259 H 0 0 0 0 0 0 -0.2990 -0.1056 0.4991 H 0 0 0 0 0 0 1.9260 0.9430 0.1910 H 0 0 0 0 0 0 -0.7057 5.5508 0.0590 H 0 0 0 0 0 0 3.2103 2.8385 -0.5792 H 0 0 0 0 0 0 2.4641 4.3880 -0.8580 H 0 0 0 0 0 0 2.4212 4.6557 1.7824 H 0 0 0 0 0 0 4.7391 4.3916 2.4607 H 0 0 0 0 0 0 5.1033 3.4419 0.9166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01269879 > 58.6436 > 8.23901e-05 > 1 > ZINC01269879-1461 $$$$ ZINC01270318 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0763 2.3421 12.9735 C 0 0 0 0 0 0 -0.7438 1.7141 11.7583 C 0 0 0 0 0 0 -1.0819 2.3222 10.5336 C 0 0 0 0 0 0 -1.7526 3.5665 10.5157 C 0 0 0 0 0 0 -2.0753 4.1978 11.7420 C 0 0 0 0 0 0 -1.7424 3.5823 12.9651 C 0 0 0 0 0 0 -2.6801 5.3989 11.7458 N 0 0 0 0 0 0 -2.1301 4.1771 9.3736 N 0 0 0 0 0 0 -1.7828 3.8726 8.0580 C 0 0 0 0 0 0 -2.3148 4.3735 6.9111 C 0 0 0 0 0 0 -3.3978 5.3757 6.8922 C 0 0 0 0 0 0 -3.8289 5.8896 7.9278 O 0 0 0 0 0 0 -3.9647 5.7252 5.6792 N 0 0 0 0 0 0 -3.4962 5.2803 4.5586 C 0 0 0 0 0 0 -2.3334 4.4533 4.4820 N 0 0 0 0 0 0 -1.7798 3.9273 5.6124 C 0 0 0 0 0 0 -0.8391 3.1198 5.5509 O 0 0 0 0 0 0 -1.6348 4.1662 3.1956 C 0 0 0 0 0 0 -2.0793 2.8264 2.5667 C 0 0 0 0 0 0 -1.3492 2.5195 1.2721 C 0 0 0 0 0 0 -0.3711 1.5960 1.2082 C 0 0 0 0 0 0 0.3687 1.2240 -0.0650 C 0 0 0 0 0 0 -0.3490 1.7333 -1.3269 C 0 0 0 0 0 0 -0.8363 3.1762 -1.1413 C 0 0 0 0 0 0 -1.8128 3.2918 0.0432 C 0 0 0 0 0 0 -4.3694 5.6885 2.9845 S 0 5 0 0 0 0 -0.8218 1.8729 13.9123 H 0 0 0 0 0 0 -0.2369 0.7604 11.7608 H 0 0 0 0 0 0 -0.8373 1.8097 9.6164 H 0 0 0 0 0 0 -1.9909 4.0560 13.9029 H 0 0 0 0 0 0 -2.5233 5.9632 10.9217 H 0 0 0 0 0 0 -2.6697 5.9284 12.6025 H 0 0 0 0 0 0 -2.8772 4.8478 9.5093 H 0 0 0 0 0 0 -0.9682 3.1671 7.9889 H 0 0 0 0 0 0 -0.5568 4.1290 3.3583 H 0 0 0 0 0 0 -1.7164 4.9868 2.4856 H 0 0 0 0 0 0 -3.1517 2.8370 2.3678 H 0 0 0 0 0 0 -1.9116 2.0162 3.2766 H 0 0 0 0 0 0 -0.0660 1.0840 2.1095 H 0 0 0 0 0 0 0.4799 0.1405 -0.1118 H 0 0 0 0 0 0 1.3722 1.6460 -0.0040 H 0 0 0 0 0 0 0.3137 1.6623 -2.1898 H 0 0 0 0 0 0 -1.2067 1.0939 -1.5410 H 0 0 0 0 0 0 0.0217 3.8260 -0.9635 H 0 0 0 0 0 0 -1.3152 3.5395 -2.0509 H 0 0 0 0 0 0 -1.9584 4.3426 0.2963 H 0 0 0 0 0 0 -2.7947 2.9098 -0.2379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 26 -1 M END > ZINC01270318 > 43.0257 > 8.12013e-05 > 1 > ZINC01270318-1462 $$$$ ZINC01271277 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.3990 3.4125 7.5625 C 0 0 0 0 0 0 -5.8927 3.1713 6.2536 O 0 0 0 0 0 0 -5.5543 4.0548 5.2487 C 0 0 0 0 0 0 -4.7101 5.1739 5.4446 C 0 0 0 0 0 0 -4.4371 6.0505 4.3817 C 0 0 0 0 0 0 -4.9929 5.8140 3.1131 C 0 0 0 0 0 0 -5.8126 4.6853 2.8766 C 0 0 0 0 0 0 -6.0976 3.8162 3.9622 C 0 0 0 0 0 0 -6.9449 2.7488 3.7850 O 0 0 0 0 0 0 -6.2882 1.4941 3.6925 C 0 0 0 0 0 0 -6.4080 4.4027 1.5380 C 0 0 0 0 0 0 -5.9745 4.6581 0.3644 N 0 0 0 0 0 0 -4.7218 5.2303 0.1240 N 0 0 0 0 0 0 -3.4591 4.7562 0.3122 C 0 0 0 0 0 0 -2.5368 5.6711 -0.0268 N 0 0 0 0 0 0 -3.2179 6.7702 -0.5006 N 0 0 0 0 0 0 -4.5048 6.4486 -0.4045 C 0 0 0 0 0 0 -5.8438 7.5661 -0.8898 S 0 0 0 0 0 0 -3.0359 3.4339 0.8234 C 0 0 0 0 0 0 -1.6970 3.0290 1.1147 C 0 0 0 0 0 0 -1.7987 1.7390 1.5524 C 0 0 0 0 0 0 -3.1371 1.4291 1.5185 N 0 0 0 0 0 0 -3.5345 0.5404 1.7889 H 0 0 0 0 0 0 -3.8981 2.4517 1.0828 N 0 0 0 0 0 0 -0.7831 0.7884 2.0018 C 0 0 0 0 0 0 0.4939 1.2515 2.3895 C 0 0 0 0 0 0 1.4851 0.3528 2.8302 C 0 0 0 0 0 0 1.2100 -1.0259 2.8865 C 0 0 0 0 0 0 -0.0565 -1.5022 2.5002 C 0 0 0 0 0 0 -1.0459 -0.6004 2.0609 C 0 0 0 0 0 0 -5.7719 2.6397 8.2345 H 0 0 0 0 0 0 -4.3092 3.3751 7.5907 H 0 0 0 0 0 0 -5.7397 4.3749 7.9467 H 0 0 0 0 0 0 -4.2703 5.3921 6.4053 H 0 0 0 0 0 0 -3.8062 6.9133 4.5407 H 0 0 0 0 0 0 -4.7870 6.5249 2.3287 H 0 0 0 0 0 0 -5.8363 1.3756 2.7086 H 0 0 0 0 0 0 -5.5123 1.3630 4.4477 H 0 0 0 0 0 0 -7.0167 0.6940 3.8211 H 0 0 0 0 0 0 -7.3684 3.8836 1.5925 H 0 0 0 0 0 0 -5.0272 8.4906 -1.4006 H 0 0 0 0 0 0 -0.8010 3.6201 1.0007 H 0 0 0 0 0 0 0.7183 2.3076 2.3543 H 0 0 0 0 0 0 2.4568 0.7228 3.1243 H 0 0 0 0 0 0 1.9702 -1.7168 3.2226 H 0 0 0 0 0 0 -0.2678 -2.5613 2.5371 H 0 0 0 0 0 0 -2.0049 -0.9915 1.7576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01271277 > 63.7905 > 0.00015216 > 1 > ZINC01271277-1463 $$$$ ZINC01272984 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.0466 -0.7047 -1.6117 C 0 0 0 0 0 0 2.4883 -0.5184 -0.1914 C 0 0 0 0 0 0 3.4852 -1.0088 0.8634 C 0 0 0 0 0 0 2.2682 0.8635 0.0733 O 0 0 0 0 0 0 1.1566 1.5005 -0.4387 C 0 0 0 0 0 0 0.1287 0.8670 -1.1811 C 0 0 0 0 0 0 -0.9661 1.6106 -1.6619 C 0 0 0 0 0 0 -1.0535 2.9909 -1.4025 C 0 0 0 0 0 0 -0.0459 3.6329 -0.6505 C 0 0 0 0 0 0 1.0557 2.8827 -0.1850 C 0 0 0 0 0 0 -0.1054 5.1003 -0.3652 C 0 0 0 0 0 0 0.9300 5.8733 -0.4274 N 0 0 0 0 0 0 0.4465 7.0953 -0.1159 N 0 0 0 0 0 0 1.0442 7.9099 -0.1368 H 0 0 0 0 0 0 -0.8699 7.1388 0.1349 C 0 0 0 0 0 0 -1.7543 8.5149 0.4551 S 0 0 0 0 0 0 -1.2193 5.8326 0.0403 N 0 0 0 0 0 0 -2.4759 5.2799 0.1163 N 0 0 0 0 0 0 -3.1694 5.3918 1.1980 C 0 0 0 0 0 0 -4.5141 4.8134 1.3349 C 0 0 0 0 0 0 -5.0899 4.0272 0.3103 C 0 0 0 0 0 0 -6.3766 3.4815 0.4739 C 0 0 0 0 0 0 -7.0915 3.7221 1.6597 C 0 0 0 0 0 0 -6.5416 4.5054 2.6922 C 0 0 0 0 0 0 -5.2441 5.0489 2.5213 C 0 0 0 0 0 0 -7.3258 4.6844 3.8136 O 0 0 0 0 0 0 -6.8230 5.5096 4.8546 C 0 0 0 0 0 0 -8.3356 3.2002 1.8307 O 0 0 0 0 0 0 3.9759 -0.1494 -1.7413 H 0 0 0 0 0 0 3.2547 -1.7550 -1.8161 H 0 0 0 0 0 0 2.3500 -0.3552 -2.3728 H 0 0 0 0 0 0 1.5720 -1.0942 -0.0591 H 0 0 0 0 0 0 3.0855 -0.8699 1.8682 H 0 0 0 0 0 0 3.7048 -2.0692 0.7376 H 0 0 0 0 0 0 4.4259 -0.4608 0.8030 H 0 0 0 0 0 0 0.1569 -0.1879 -1.4044 H 0 0 0 0 0 0 -1.7398 1.1201 -2.2349 H 0 0 0 0 0 0 -1.8927 3.5517 -1.7885 H 0 0 0 0 0 0 1.8388 3.3688 0.3796 H 0 0 0 0 0 0 -2.7580 5.9335 2.0517 H 0 0 0 0 0 0 -4.5517 3.8360 -0.6068 H 0 0 0 0 0 0 -6.8164 2.8805 -0.3085 H 0 0 0 0 0 0 -4.7926 5.6542 3.2922 H 0 0 0 0 0 0 -6.6334 6.5249 4.5032 H 0 0 0 0 0 0 -7.5612 5.5710 5.6541 H 0 0 0 0 0 0 -5.9080 5.0981 5.2828 H 0 0 0 0 0 0 -8.6632 3.4739 2.6771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01272984 > 38.665 > 8.61806e-05 > 1 > ZINC01272984-1464 $$$$ ZINC01273147 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.3074 -0.7820 3.2513 C 0 0 0 0 0 0 -8.2775 0.1710 3.0322 O 0 0 0 0 0 0 -8.4111 1.0409 1.9727 C 0 0 0 0 0 0 -9.5026 1.0450 1.0762 C 0 0 0 0 0 0 -9.5513 1.9750 0.0223 C 0 0 0 0 0 0 -8.5139 2.9230 -0.1680 C 0 0 0 0 0 0 -7.4094 2.9177 0.7289 C 0 0 0 0 0 0 -7.3818 1.9799 1.7850 C 0 0 0 0 0 0 -6.2586 3.8513 0.6318 C 0 0 0 0 0 0 -5.9256 4.5431 -0.3786 N 0 0 0 0 0 0 -4.8093 5.3778 -0.2930 N 0 0 0 0 0 0 -3.4839 5.1097 -0.1221 C 0 0 0 0 0 0 -2.7551 6.2370 -0.0973 N 0 0 0 0 0 0 -3.6300 7.2841 -0.2843 N 0 0 0 0 0 0 -4.8279 6.7183 -0.4054 C 0 0 0 0 0 0 -6.3480 7.6662 -0.6723 S 0 0 0 0 0 0 -2.8132 3.7966 0.0223 C 0 0 0 0 0 0 -1.4123 3.5768 0.1992 C 0 0 0 0 0 0 -1.2674 2.2207 0.2826 C 0 0 0 0 0 0 -2.5303 1.6933 0.1555 N 0 0 0 0 0 0 -2.7527 0.7072 0.1478 H 0 0 0 0 0 0 -3.4755 2.6402 0.0022 N 0 0 0 0 0 0 -0.0800 1.3851 0.4540 C 0 0 0 0 0 0 1.2017 1.9186 0.1929 C 0 0 0 0 0 0 2.3581 1.1295 0.3488 C 0 0 0 0 0 0 2.2458 -0.2078 0.7716 C 0 0 0 0 0 0 0.9759 -0.7520 1.0385 C 0 0 0 0 0 0 -0.1788 0.0399 0.8805 C 0 0 0 0 0 0 -8.5488 3.8616 -1.1801 O 0 0 0 0 0 0 -9.6123 3.8293 -2.1197 C 0 0 0 0 0 0 -10.2639 -0.2968 3.4505 H 0 0 0 0 0 0 -9.4137 -1.4567 2.4008 H 0 0 0 0 0 0 -9.0578 -1.3875 4.1225 H 0 0 0 0 0 0 -10.3191 0.3466 1.1749 H 0 0 0 0 0 0 -10.4101 1.9405 -0.6293 H 0 0 0 0 0 0 -6.5463 1.9664 2.4701 H 0 0 0 0 0 0 -5.6470 3.9133 1.5372 H 0 0 0 0 0 0 -5.7214 8.8418 -0.7558 H 0 0 0 0 0 0 -0.6399 4.3290 0.2545 H 0 0 0 0 0 0 1.3030 2.9425 -0.1363 H 0 0 0 0 0 0 3.3312 1.5519 0.1431 H 0 0 0 0 0 0 3.1324 -0.8139 0.8927 H 0 0 0 0 0 0 0.8877 -1.7774 1.3678 H 0 0 0 0 0 0 -1.1405 -0.3966 1.1027 H 0 0 0 0 0 0 -10.5735 4.0205 -1.6411 H 0 0 0 0 0 0 -9.4547 4.6108 -2.8630 H 0 0 0 0 0 0 -9.6504 2.8759 -2.6481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01273147 > 56.98 > 0.000102533 > 1 > ZINC01273147-1465 $$$$ ZINC01273147 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -11.9419 1.3669 2.8456 C 0 0 0 0 0 0 -10.9151 2.3483 2.8517 O 0 0 0 0 0 0 -9.8050 2.1334 2.0659 C 0 0 0 0 0 0 -9.6109 0.9951 1.2516 C 0 0 0 0 0 0 -8.4384 0.8601 0.4862 C 0 0 0 0 0 0 -7.4307 1.8573 0.5089 C 0 0 0 0 0 0 -7.6316 3.0114 1.3165 C 0 0 0 0 0 0 -8.8085 3.1249 2.0878 C 0 0 0 0 0 0 -6.6447 4.1129 1.4096 C 0 0 0 0 0 0 -5.7971 4.4066 0.5112 N 0 0 0 0 0 0 -4.8316 5.3902 0.7323 N 0 0 0 0 0 0 -3.4914 5.2597 0.5886 C 0 0 0 0 0 0 -2.8412 6.3940 0.8769 N 0 0 0 0 0 0 -3.8052 7.3266 1.1968 N 0 0 0 0 0 0 -4.9683 6.6898 1.0811 C 0 0 0 0 0 0 -6.5615 7.5132 1.3470 S 0 0 0 0 0 0 -2.7797 4.0421 0.1875 C 0 0 0 0 0 0 -1.4428 3.7768 0.0908 C 0 0 0 0 0 0 -1.3669 2.4199 -0.3498 C 0 0 0 0 0 0 -2.5779 1.8912 -0.5112 N 0 0 0 0 0 0 -4.4383 2.7855 -0.2095 H 0 0 0 0 0 0 -3.4254 2.8873 -0.1854 N 0 0 0 0 0 0 -0.1637 1.6152 -0.6195 C 0 0 0 0 0 0 1.1216 2.1829 -0.4633 C 0 0 0 0 0 0 2.2804 1.4228 -0.7178 C 0 0 0 0 0 0 2.1675 0.0827 -1.1324 C 0 0 0 0 0 0 0.8945 -0.4953 -1.2919 C 0 0 0 0 0 0 -0.2627 0.2669 -1.0368 C 0 0 0 0 0 0 -6.2531 1.7404 -0.2071 O 0 0 0 0 0 0 -6.0190 0.5579 -0.9615 C 0 0 0 0 0 0 -12.3689 1.2425 1.8495 H 0 0 0 0 0 0 -11.5759 0.4044 3.2056 H 0 0 0 0 0 0 -12.7455 1.6829 3.5107 H 0 0 0 0 0 0 -10.3451 0.2059 1.1986 H 0 0 0 0 0 0 -8.3370 -0.0323 -0.1116 H 0 0 0 0 0 0 -8.9655 3.9955 2.7086 H 0 0 0 0 0 0 -6.6756 4.6894 2.3390 H 0 0 0 0 0 0 -6.0236 8.7228 1.5264 H 0 0 0 0 0 0 -0.6420 4.4663 0.3077 H 0 0 0 0 0 0 1.2290 3.2092 -0.1469 H 0 0 0 0 0 0 3.2564 1.8695 -0.5949 H 0 0 0 0 0 0 3.0556 -0.5008 -1.3280 H 0 0 0 0 0 0 0.8026 -1.5235 -1.6102 H 0 0 0 0 0 0 -1.2342 -0.1889 -1.1632 H 0 0 0 0 0 0 -6.7637 0.4319 -1.7483 H 0 0 0 0 0 0 -5.0436 0.6237 -1.4435 H 0 0 0 0 0 0 -6.0092 -0.3271 -0.3240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 39 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01273147 > 32.9365 > 0.000104461 > 1 > ZINC01273147-1466 $$$$ ZINC01273412 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.6670 -0.8858 0.4658 C 0 0 0 0 0 0 2.2942 -0.3986 -0.0008 C 0 0 0 0 0 0 2.2267 1.0056 0.2007 O 0 0 0 0 0 0 1.0721 1.6642 -0.1614 C 0 0 0 0 0 0 -0.0703 1.0315 -0.7114 C 0 0 0 0 0 0 -1.2060 1.7889 -1.0568 C 0 0 0 0 0 0 -1.2175 3.1812 -0.8533 C 0 0 0 0 0 0 -0.0922 3.8232 -0.2912 C 0 0 0 0 0 0 1.0480 3.0585 0.0387 C 0 0 0 0 0 0 -0.0704 5.3022 -0.0645 C 0 0 0 0 0 0 0.9684 6.0380 -0.2951 N 0 0 0 0 0 0 0.5678 7.2865 0.0333 N 0 0 0 0 0 0 1.1825 8.0788 -0.0932 H 0 0 0 0 0 0 -0.6989 7.3815 0.4622 C 0 0 0 0 0 0 -1.4982 8.7852 0.8678 S 0 0 0 0 0 0 -1.0973 6.0882 0.4555 N 0 0 0 0 0 0 -2.3531 5.6009 0.7165 N 0 0 0 0 0 0 -2.8104 5.6415 1.9229 C 0 0 0 0 0 0 -4.1404 5.1265 2.3154 C 0 0 0 0 0 0 -4.4709 5.1997 3.6858 C 0 0 0 0 0 0 -5.7066 4.7213 4.1550 C 0 0 0 0 0 0 -6.6316 4.1606 3.2578 C 0 0 0 0 0 0 -6.3308 4.0772 1.8766 C 0 0 0 0 0 0 -5.0865 4.5641 1.4104 C 0 0 0 0 0 0 -4.8304 4.4822 0.0687 O 0 0 0 0 0 0 -7.1927 3.5420 0.9405 O 0 0 0 0 0 0 -8.4629 3.0797 1.3723 C 0 0 0 0 0 0 3.7667 -1.9627 0.3301 H 0 0 0 0 0 0 4.4645 -0.4010 -0.0976 H 0 0 0 0 0 0 3.8208 -0.6645 1.5221 H 0 0 0 0 0 0 1.5128 -0.9035 0.5692 H 0 0 0 0 0 0 2.1591 -0.6393 -1.0565 H 0 0 0 0 0 0 -0.1002 -0.0337 -0.8827 H 0 0 0 0 0 0 -2.0713 1.3006 -1.4820 H 0 0 0 0 0 0 -2.0929 3.7464 -1.1381 H 0 0 0 0 0 0 1.9201 3.5417 0.4562 H 0 0 0 0 0 0 -2.1900 6.0746 2.7099 H 0 0 0 0 0 0 -3.7746 5.6258 4.3942 H 0 0 0 0 0 0 -5.9461 4.7838 5.2069 H 0 0 0 0 0 0 -7.5688 3.8025 3.6545 H 0 0 0 0 0 0 -4.0330 4.9478 -0.1437 H 0 0 0 0 0 0 -9.0194 2.7070 0.5124 H 0 0 0 0 0 0 -8.3677 2.2585 2.0837 H 0 0 0 0 0 0 -9.0490 3.8833 1.8203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01273412 > 56.9237 > 6.70806e-05 > 1 > ZINC01273412-1467 $$$$ ZINC01274971 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.0155 5.7740 0.3989 C 0 0 0 0 0 0 2.5711 5.2884 0.5305 C 0 0 0 0 0 0 2.5016 3.9560 0.0435 O 0 0 0 0 0 0 1.2812 3.3173 0.0582 C 0 0 0 0 0 0 1.2461 2.0008 -0.4417 C 0 0 0 0 0 0 0.0422 1.2704 -0.4705 C 0 0 0 0 0 0 -1.1555 1.8532 -0.0032 C 0 0 0 0 0 0 -1.1231 3.1663 0.5165 C 0 0 0 0 0 0 0.0818 3.8955 0.5423 C 0 0 0 0 0 0 -2.4245 1.0573 -0.0414 C 0 0 0 0 0 0 -2.4722 -0.2090 0.2198 N 0 0 0 0 0 0 -3.7782 -0.5265 0.0764 N 0 0 0 0 0 0 -4.1089 -1.4624 0.2675 H 0 0 0 0 0 0 -4.5767 0.4956 -0.2630 C 0 0 0 0 0 0 -6.2315 0.4348 -0.4402 S 0 0 0 0 0 0 -3.6933 1.5118 -0.3975 N 0 0 0 0 0 0 -3.9723 2.8322 -0.6452 N 0 0 0 0 0 0 -4.4135 3.1807 -1.8071 C 0 0 0 0 0 0 -4.7210 4.5778 -2.1836 C 0 0 0 0 0 0 -5.1525 4.7983 -3.5094 C 0 0 0 0 0 0 -5.4521 6.0945 -3.9630 C 0 0 0 0 0 0 -5.3231 7.1921 -3.0947 C 0 0 0 0 0 0 -4.8966 7.0026 -1.7578 C 0 0 0 0 0 0 -4.6006 5.6943 -1.3066 C 0 0 0 0 0 0 -4.2045 5.5415 -0.0056 O 0 0 0 0 0 0 -4.7510 8.0335 -0.8515 O 0 0 0 0 0 0 -5.0763 9.3518 -1.2639 C 0 0 0 0 0 0 4.6927 5.1430 0.9748 H 0 0 0 0 0 0 4.3406 5.7523 -0.6414 H 0 0 0 0 0 0 4.1187 6.7966 0.7620 H 0 0 0 0 0 0 1.9114 5.9398 -0.0450 H 0 0 0 0 0 0 2.2650 5.3281 1.5771 H 0 0 0 0 0 0 2.1566 1.5482 -0.8067 H 0 0 0 0 0 0 0.0425 0.2612 -0.8576 H 0 0 0 0 0 0 -2.0182 3.6275 0.9066 H 0 0 0 0 0 0 0.0576 4.8978 0.9424 H 0 0 0 0 0 0 -4.5696 2.4121 -2.5666 H 0 0 0 0 0 0 -5.2575 3.9695 -4.1953 H 0 0 0 0 0 0 -5.7812 6.2484 -4.9808 H 0 0 0 0 0 0 -5.5601 8.1721 -3.4786 H 0 0 0 0 0 0 -4.1644 4.6223 0.2202 H 0 0 0 0 0 0 -6.1221 9.4294 -1.5641 H 0 0 0 0 0 0 -4.9221 10.0361 -0.4297 H 0 0 0 0 0 0 -4.4369 9.6825 -2.0833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01274971 > 59.5315 > 5.71524e-05 > 1 > ZINC01274971-1468 $$$$ ZINC01275043 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8926 -0.7714 -1.2462 C 0 0 0 0 0 0 2.3360 -0.4390 0.1478 C 0 0 0 0 0 0 3.3248 -0.8384 1.2477 C 0 0 0 0 0 0 2.1358 0.9651 0.2757 O 0 0 0 0 0 0 1.0350 1.5652 -0.3002 C 0 0 0 0 0 0 -0.0018 0.8771 -0.9784 C 0 0 0 0 0 0 -1.0840 1.5864 -1.5336 C 0 0 0 0 0 0 -1.1498 2.9867 -1.4133 C 0 0 0 0 0 0 -0.1335 3.6852 -0.7257 C 0 0 0 0 0 0 0.9554 2.9672 -0.1851 C 0 0 0 0 0 0 -0.1695 5.1743 -0.5827 C 0 0 0 0 0 0 0.8822 5.9212 -0.6841 N 0 0 0 0 0 0 0.4158 7.1761 -0.4955 N 0 0 0 0 0 0 1.0318 7.9746 -0.5630 H 0 0 0 0 0 0 -0.9048 7.2638 -0.2813 C 0 0 0 0 0 0 -1.7831 8.6645 -0.0836 S 0 0 0 0 0 0 -1.2779 5.9640 -0.2817 N 0 0 0 0 0 0 -2.5536 5.4697 -0.1951 N 0 0 0 0 0 0 -3.1611 5.5015 0.9433 C 0 0 0 0 0 0 -4.5292 4.9823 1.1549 C 0 0 0 0 0 0 -5.0209 4.9864 2.4802 C 0 0 0 0 0 0 -6.3075 4.4974 2.7778 C 0 0 0 0 0 0 -7.1229 3.9958 1.7480 C 0 0 0 0 0 0 -6.6510 3.9887 0.4230 C 0 0 0 0 0 0 -5.3665 4.4797 0.1182 C 0 0 0 0 0 0 -4.9777 4.4579 -1.1910 O 0 0 0 0 0 0 3.0858 -1.8395 -1.3464 H 0 0 0 0 0 0 2.2017 -0.4883 -2.0394 H 0 0 0 0 0 0 3.8299 -0.2448 -1.4276 H 0 0 0 0 0 0 1.4113 -0.9858 0.3336 H 0 0 0 0 0 0 2.9264 -0.5962 2.2332 H 0 0 0 0 0 0 3.5290 -1.9091 1.2266 H 0 0 0 0 0 0 4.2734 -0.3126 1.1361 H 0 0 0 0 0 0 0.0095 -0.1952 -1.0956 H 0 0 0 0 0 0 -1.8657 1.0540 -2.0564 H 0 0 0 0 0 0 -1.9812 3.5144 -1.8578 H 0 0 0 0 0 0 1.7457 3.4936 0.3313 H 0 0 0 0 0 0 -2.6479 5.9280 1.8074 H 0 0 0 0 0 0 -4.4103 5.3663 3.2869 H 0 0 0 0 0 0 -6.6687 4.5075 3.7964 H 0 0 0 0 0 0 -8.1111 3.6199 1.9709 H 0 0 0 0 0 0 -7.2806 3.6090 -0.3687 H 0 0 0 0 0 0 -4.1499 4.9103 -1.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC01275043 > 51.2948 > 0.000123214 > 1 > ZINC01275043-1469 $$$$ ZINC01275996 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6087 2.6440 -0.3374 C 0 0 0 0 0 0 -2.4744 3.4188 0.0226 O 0 0 0 0 0 0 -1.2323 2.8293 -0.0581 C 0 0 0 0 0 0 -1.0058 1.4977 -0.4839 C 0 0 0 0 0 0 0.3023 0.9787 -0.5352 C 0 0 0 0 0 0 1.4034 1.7741 -0.1628 C 0 0 0 0 0 0 1.1815 3.1024 0.2596 C 0 0 0 0 0 0 -0.1267 3.6196 0.3101 C 0 0 0 0 0 0 2.6358 1.2375 -0.2322 N 0 0 0 0 0 0 3.9200 1.8807 0.0119 C 0 0 1 0 0 0 3.9219 2.8654 -0.4597 H 0 0 0 0 0 0 4.1972 2.0551 1.5083 C 0 0 0 0 0 0 5.9988 2.2602 1.6548 S 0 0 0 0 0 0 6.3177 3.6914 1.7278 O 0 0 0 0 0 0 6.5101 1.3064 2.6468 O 0 0 0 0 0 0 6.3989 1.6653 -0.0155 C 0 0 0 0 0 0 5.1009 1.0711 -0.5734 C 0 0 2 0 0 0 5.0343 0.0384 -0.2254 H 0 0 0 0 0 0 5.1337 1.1218 -1.9957 O 0 0 0 0 0 0 4.4219 0.2395 -2.7323 C 0 0 0 0 0 0 3.7103 -0.6383 -2.2384 O 0 0 0 0 0 0 4.5805 0.4427 -4.2014 C 0 0 0 0 0 0 5.3900 1.4774 -4.7319 C 0 0 0 0 0 0 5.5166 1.6421 -6.1260 C 0 0 0 0 0 0 4.8378 0.7776 -7.0046 C 0 0 0 0 0 0 4.0310 -0.2531 -6.4887 C 0 0 0 0 0 0 3.9030 -0.4193 -5.0951 C 0 0 0 0 0 0 4.9947 0.9813 -8.7097 Cl 0 0 0 0 0 0 -3.5607 2.3276 -1.3802 H 0 0 0 0 0 0 -3.7121 1.7670 0.3030 H 0 0 0 0 0 0 -4.5087 3.2470 -0.2176 H 0 0 0 0 0 0 -1.8184 0.8517 -0.7771 H 0 0 0 0 0 0 0.4481 -0.0402 -0.8632 H 0 0 0 0 0 0 1.9989 3.7451 0.5460 H 0 0 0 0 0 0 -0.2867 4.6372 0.6347 H 0 0 0 0 0 0 2.6994 0.3484 -0.7240 H 0 0 0 0 0 0 3.7058 2.9147 1.9587 H 0 0 0 0 0 0 3.9340 1.1648 2.0775 H 0 0 0 0 0 0 6.7270 2.5334 -0.5839 H 0 0 0 0 0 0 7.2145 0.9480 0.0462 H 0 0 0 0 0 0 5.9210 2.1566 -4.0810 H 0 0 0 0 0 0 6.1347 2.4333 -6.5249 H 0 0 0 0 0 0 3.5100 -0.9161 -7.1639 H 0 0 0 0 0 0 3.2789 -1.2160 -4.7144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01275996 > 10_R_9_12_17_11 > 17_R_19_16_10_18 > -39.2101 > 9.09898e-05 > 1 > 10_R_9_12_17_11 > 17_R_19_16_10_18 > 10_R_9_12_17_11 > 17_R_19_16_10_18 > ZINC01275996-1470 $$$$ ZINC01276214 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4799 0.8799 0.8761 C 0 0 0 0 0 0 0.6459 0.4397 -0.3338 C 0 0 0 0 0 0 0.1356 1.5832 -1.0925 N 0 0 0 0 0 0 1.0049 1.9526 -2.2117 C 0 0 0 0 0 0 0.5705 1.2822 -3.5214 C 0 0 0 0 0 0 -1.0290 2.2319 -0.7979 C 0 0 0 0 0 0 -1.7592 1.9263 0.3761 C 0 0 0 0 0 0 -2.9578 2.5964 0.6836 C 0 0 0 0 0 0 -3.4704 3.5878 -0.1764 C 0 0 0 0 0 0 -2.7616 3.8978 -1.3603 C 0 0 0 0 0 0 -1.5548 3.2323 -1.6542 C 0 0 0 0 0 0 -3.2371 4.8144 -2.2582 O 0 0 0 0 0 0 -4.7045 4.3091 0.1920 C 0 0 0 0 0 0 -5.8838 3.7856 0.2830 N 0 0 0 0 0 0 -6.1106 2.4822 -0.0860 N 0 0 0 0 0 0 -6.6171 1.5228 0.7929 C 0 0 0 0 0 0 -7.0557 0.5031 0.1242 N 0 0 0 0 0 0 -6.8431 0.8376 -1.1662 N 0 0 0 0 0 0 -7.1426 0.2316 -1.9179 H 0 0 0 0 0 0 -6.3358 2.0635 -1.3527 C 0 0 0 0 0 0 -6.1214 2.8217 -2.8218 S 0 0 0 0 0 0 -6.6966 1.6097 2.2914 C 0 0 0 0 0 0 -7.7695 0.9906 2.9679 C 0 0 0 0 0 0 -7.8188 1.0572 4.3689 C 0 0 0 0 0 0 -6.7907 1.7332 5.0446 C 0 0 0 0 0 0 -5.7552 2.3089 4.2914 C 0 0 0 0 0 0 -5.6992 2.2437 2.9492 N 0 0 0 0 0 0 1.8496 0.0145 1.4260 H 0 0 0 0 0 0 2.3438 1.4672 0.5644 H 0 0 0 0 0 0 0.8988 1.4891 1.5680 H 0 0 0 0 0 0 -0.1757 -0.2048 -0.0203 H 0 0 0 0 0 0 1.2592 -0.1890 -0.9816 H 0 0 0 0 0 0 1.0343 3.0365 -2.3277 H 0 0 0 0 0 0 2.0350 1.6698 -1.9887 H 0 0 0 0 0 0 -0.4453 1.5614 -3.8009 H 0 0 0 0 0 0 1.2294 1.5715 -4.3401 H 0 0 0 0 0 0 0.6038 0.1959 -3.4378 H 0 0 0 0 0 0 -1.4114 1.1833 1.0758 H 0 0 0 0 0 0 -3.4761 2.3529 1.5981 H 0 0 0 0 0 0 -1.0561 3.4994 -2.5719 H 0 0 0 0 0 0 -4.1627 4.6886 -2.4372 H 0 0 0 0 0 0 -4.6029 5.3752 0.3950 H 0 0 0 0 0 0 -8.5422 0.4750 2.4153 H 0 0 0 0 0 0 -8.6296 0.5975 4.9152 H 0 0 0 0 0 0 -6.7914 1.8088 6.1224 H 0 0 0 0 0 0 -4.9465 2.8316 4.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01276214 > 30.3259 > 7.0531e-05 > 1 > ZINC01276214-1471 $$$$ ZINC01277353 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5960 3.7940 -3.2746 C 0 0 0 0 0 0 -4.0167 4.9917 -2.6355 O 0 0 0 0 0 0 -3.4488 6.1847 -3.0352 C 0 0 0 0 0 0 -2.6855 6.3087 -4.2247 C 0 0 0 0 0 0 -2.1505 7.5515 -4.6126 C 0 0 0 0 0 0 -2.3738 8.6932 -3.8241 C 0 0 0 0 0 0 -3.1267 8.5870 -2.6411 C 0 0 0 0 0 0 -3.6548 7.3407 -2.2361 C 0 0 0 0 0 0 -4.4266 7.2935 -0.9529 C 0 0 0 0 0 0 -5.3562 8.1415 -0.6526 N 0 0 0 0 0 0 -5.7339 7.7814 0.5921 N 0 0 0 0 0 0 -6.4335 8.3099 1.0944 H 0 0 0 0 0 0 -5.0420 6.7635 1.1244 C 0 0 0 0 0 0 -5.2016 6.2011 2.6858 S 0 0 0 0 0 0 -4.2323 6.4004 0.0984 N 0 0 0 0 0 0 -3.1373 5.5677 0.1314 N 0 0 0 0 0 0 -3.2719 4.3274 0.4634 C 0 0 0 0 0 0 -2.1623 3.3546 0.4319 C 0 0 0 0 0 0 -2.3159 2.1822 1.2034 C 0 0 0 0 0 0 -1.3137 1.1954 1.2224 C 0 0 0 0 0 0 -0.1459 1.3674 0.4595 C 0 0 0 0 0 0 0.0251 2.5234 -0.3281 C 0 0 0 0 0 0 -0.9793 3.5213 -0.3434 C 0 0 0 0 0 0 -0.7920 4.6285 -1.1249 O 0 0 0 0 0 0 1.2978 2.6761 -1.1464 C 0 0 0 0 0 0 2.3327 3.5509 -0.4695 C 0 0 0 0 0 0 3.6499 3.2956 -0.4476 C 0 0 0 0 0 0 -3.9382 3.7537 -4.3092 H 0 0 0 0 0 0 -2.5110 3.6821 -3.2463 H 0 0 0 0 0 0 -4.0260 2.9396 -2.7521 H 0 0 0 0 0 0 -2.5007 5.4621 -4.8679 H 0 0 0 0 0 0 -1.5720 7.6289 -5.5221 H 0 0 0 0 0 0 -1.9673 9.6485 -4.1249 H 0 0 0 0 0 0 -3.2923 9.4677 -2.0362 H 0 0 0 0 0 0 -4.2489 3.9590 0.7804 H 0 0 0 0 0 0 -3.2062 2.0354 1.7985 H 0 0 0 0 0 0 -1.4398 0.3071 1.8247 H 0 0 0 0 0 0 0.6224 0.6079 0.4814 H 0 0 0 0 0 0 -1.4926 5.2544 -0.9847 H 0 0 0 0 0 0 1.7225 1.6964 -1.3676 H 0 0 0 0 0 0 1.0481 3.1213 -2.1102 H 0 0 0 0 0 0 1.9550 4.4466 0.0041 H 0 0 0 0 0 0 4.3366 3.9678 0.0461 H 0 0 0 0 0 0 4.0613 2.4155 -0.9200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01277353 > 63.3798 > 0.00011135 > 1 > ZINC01277353-1472 $$$$ ZINC01277477 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.0756 5.7059 -7.2081 C 0 0 0 0 0 0 -5.4711 5.7493 -5.8448 O 0 0 0 0 0 0 -4.5011 5.9736 -4.8930 C 0 0 0 0 0 0 -3.1252 6.1505 -5.1816 C 0 0 0 0 0 0 -2.2040 6.3805 -4.1419 C 0 0 0 0 0 0 -2.6423 6.4310 -2.8056 C 0 0 0 0 0 0 -4.0083 6.2412 -2.5014 C 0 0 0 0 0 0 -4.9275 6.0255 -3.5513 C 0 0 0 0 0 0 -4.5087 6.2935 -1.0918 C 0 0 0 0 0 0 -5.6272 6.8517 -0.7578 N 0 0 0 0 0 0 -5.6941 6.6820 0.5819 N 0 0 0 0 0 0 -6.4619 7.0650 1.1161 H 0 0 0 0 0 0 -4.6512 6.0373 1.1244 C 0 0 0 0 0 0 -4.4085 5.7375 2.7442 S 0 0 0 0 0 0 -3.9090 5.7346 0.0353 N 0 0 0 0 0 0 -2.6706 5.1471 0.0158 N 0 0 0 0 0 0 -2.5723 3.8841 0.2632 C 0 0 0 0 0 0 -1.2923 3.1427 0.2513 C 0 0 0 0 0 0 -1.3666 1.7436 0.4315 C 0 0 0 0 0 0 -0.2049 0.9507 0.4237 C 0 0 0 0 0 0 1.0514 1.5501 0.2328 C 0 0 0 0 0 0 1.1537 2.9437 0.0524 C 0 0 0 0 0 0 -0.0137 3.7452 0.0672 C 0 0 0 0 0 0 0.1216 5.0979 -0.0846 O 0 0 0 0 0 0 2.5300 3.5607 -0.1430 C 0 0 0 0 0 0 3.1115 4.1221 1.1381 C 0 0 0 0 0 0 4.3946 3.9983 1.5113 C 0 0 0 0 0 0 -4.6319 6.6507 -7.5250 H 0 0 0 0 0 0 -4.3706 4.8943 -7.3931 H 0 0 0 0 0 0 -5.9521 5.5287 -7.8313 H 0 0 0 0 0 0 -2.7506 6.1187 -6.1934 H 0 0 0 0 0 0 -1.1572 6.5214 -4.3703 H 0 0 0 0 0 0 -1.9222 6.6224 -2.0233 H 0 0 0 0 0 0 -5.9775 5.8931 -3.3311 H 0 0 0 0 0 0 -3.4768 3.3168 0.4909 H 0 0 0 0 0 0 -2.3226 1.2619 0.5787 H 0 0 0 0 0 0 -0.2771 -0.1182 0.5652 H 0 0 0 0 0 0 1.9412 0.9369 0.2317 H 0 0 0 0 0 0 -0.7142 5.5281 0.0478 H 0 0 0 0 0 0 3.2122 2.8272 -0.5741 H 0 0 0 0 0 0 2.4572 4.3689 -0.8716 H 0 0 0 0 0 0 2.4242 4.6724 1.7659 H 0 0 0 0 0 0 5.1096 3.4644 0.9026 H 0 0 0 0 0 0 4.7471 4.4325 2.4356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01277477 > 56.6145 > 7.48358e-05 > 1 > ZINC01277477-1473 $$$$ ZINC01278588 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.7353 2.2790 -2.7464 C 0 0 0 0 0 0 6.1563 3.3866 -1.8569 C 0 0 0 0 0 0 4.7665 3.6975 -2.1996 N 0 0 0 0 0 0 4.6544 4.8196 -3.1334 C 0 0 0 0 0 0 4.4686 6.1568 -2.4049 C 0 0 0 0 0 0 3.6952 3.0228 -1.6884 C 0 0 0 0 0 0 3.8693 1.8503 -0.9152 C 0 0 0 0 0 0 2.7649 1.1440 -0.4058 C 0 0 0 0 0 0 1.4473 1.5782 -0.6618 C 0 0 0 0 0 0 1.2560 2.7667 -1.4056 C 0 0 0 0 0 0 2.3688 3.4696 -1.9130 C 0 0 0 0 0 0 -0.0026 3.2442 -1.6604 O 0 0 0 0 0 0 0.2855 0.8206 -0.1475 C 0 0 0 0 0 0 0.1066 -0.4602 -0.2080 N 0 0 0 0 0 0 0.9588 -1.2954 -0.8918 N 0 0 0 0 0 0 1.0986 -1.3488 -2.2799 C 0 0 0 0 0 0 1.8532 -2.3480 -2.6065 N 0 0 0 0 0 0 2.1597 -2.9256 -1.4227 N 0 0 0 0 0 0 2.7376 -3.7531 -1.3834 H 0 0 0 0 0 0 1.6203 -2.3347 -0.3462 C 0 0 0 0 0 0 1.7926 -2.8061 1.2403 S 0 0 0 0 0 0 0.4974 -0.4032 -3.2676 C 0 0 0 0 0 0 -0.9090 -0.3290 -3.3616 C 0 0 0 0 0 0 -1.5132 0.5554 -4.2732 C 0 0 0 0 0 0 -0.7104 1.3671 -5.0940 C 0 0 0 0 0 0 0.6931 1.3003 -5.0012 C 0 0 0 0 0 0 1.3180 0.4163 -4.0841 C 0 0 0 0 0 0 2.6879 0.3304 -3.9323 O 0 0 0 0 0 0 3.5176 1.1488 -4.7433 C 0 0 0 0 0 0 7.7729 2.0756 -2.4814 H 0 0 0 0 0 0 6.1813 1.3463 -2.6435 H 0 0 0 0 0 0 6.7129 2.5654 -3.7978 H 0 0 0 0 0 0 6.7712 4.2827 -1.9564 H 0 0 0 0 0 0 6.2356 3.1130 -0.8042 H 0 0 0 0 0 0 5.5499 4.8724 -3.7551 H 0 0 0 0 0 0 3.8387 4.6495 -3.8364 H 0 0 0 0 0 0 5.3166 6.3703 -1.7538 H 0 0 0 0 0 0 4.3861 6.9773 -3.1177 H 0 0 0 0 0 0 3.5704 6.1618 -1.7879 H 0 0 0 0 0 0 4.8499 1.4558 -0.7015 H 0 0 0 0 0 0 2.9390 0.2568 0.1856 H 0 0 0 0 0 0 2.1856 4.3666 -2.4804 H 0 0 0 0 0 0 -0.0199 4.0167 -2.2035 H 0 0 0 0 0 0 -0.5040 1.4122 0.3166 H 0 0 0 0 0 0 -1.5266 -0.9495 -2.7275 H 0 0 0 0 0 0 -2.5904 0.6104 -4.3408 H 0 0 0 0 0 0 -1.1729 2.0456 -5.7962 H 0 0 0 0 0 0 1.2698 1.9446 -5.6463 H 0 0 0 0 0 0 4.5611 0.9569 -4.4960 H 0 0 0 0 0 0 3.3841 0.9261 -5.8026 H 0 0 0 0 0 0 3.3293 2.2084 -4.5685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01278588 > 63.6488 > 8.6259e-05 > 1 > ZINC01278588-1474 $$$$ ZINC01282190 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.8529 7.6045 3.1351 C 0 0 0 0 0 0 3.7121 8.4609 1.8704 C 0 0 0 0 0 0 4.8932 8.2951 0.9238 C 0 0 0 0 0 0 5.9528 9.2223 1.0001 C 0 0 0 0 0 0 7.0595 9.1118 0.1407 C 0 0 0 0 0 0 7.1203 8.0639 -0.7942 C 0 0 0 0 0 0 6.0760 7.1203 -0.8805 C 0 0 0 0 0 0 4.9436 7.2474 -0.0318 C 0 0 0 0 0 0 3.8914 6.2983 -0.0564 N 0 0 0 0 0 0 3.0216 6.0981 -1.0598 C 0 0 0 0 0 0 3.0794 6.6779 -2.1415 O 0 0 0 0 0 0 1.9033 5.0938 -0.8031 C 0 0 0 0 0 0 2.4846 3.5419 -0.0536 S 0 0 0 0 0 0 0.9080 2.6893 0.1885 C 0 0 0 0 0 0 1.1307 1.4244 0.7170 N 0 0 0 0 0 0 2.0732 1.1264 0.8985 H 0 0 0 0 0 0 0.1545 0.5498 1.0119 C 0 0 0 0 0 0 0.4044 -0.5546 1.4941 O 0 0 0 0 0 0 -1.2613 1.0455 0.7106 C 0 0 0 0 0 0 -1.4274 2.2322 0.2329 N 0 0 0 0 0 0 -0.2905 3.1287 -0.0617 N 0 0 0 0 0 0 -2.4715 0.2142 0.9831 C 0 0 0 0 0 0 -2.4731 -1.1839 0.7606 C 0 0 0 0 0 0 -3.6311 -1.9465 1.0110 C 0 0 0 0 0 0 -4.8018 -1.3200 1.4779 C 0 0 0 0 0 0 -4.8160 0.0711 1.6910 C 0 0 0 0 0 0 -3.6585 0.8345 1.4419 C 0 0 0 0 0 0 6.2106 5.9822 -1.8791 C 0 0 0 0 0 0 3.9131 6.5432 2.8960 H 0 0 0 0 0 0 4.7540 7.8720 3.6881 H 0 0 0 0 0 0 3.0008 7.7494 3.7996 H 0 0 0 0 0 0 3.6273 9.5114 2.1518 H 0 0 0 0 0 0 2.7822 8.2264 1.3514 H 0 0 0 0 0 0 5.9202 10.0277 1.7193 H 0 0 0 0 0 0 7.8654 9.8288 0.2014 H 0 0 0 0 0 0 7.9802 7.9843 -1.4433 H 0 0 0 0 0 0 3.6931 5.8326 0.8139 H 0 0 0 0 0 0 1.4013 4.8661 -1.7444 H 0 0 0 0 0 0 1.1618 5.5591 -0.1532 H 0 0 0 0 0 0 -1.5890 -1.6862 0.3947 H 0 0 0 0 0 0 -3.6203 -3.0137 0.8422 H 0 0 0 0 0 0 -5.6898 -1.9057 1.6683 H 0 0 0 0 0 0 -5.7157 0.5549 2.0432 H 0 0 0 0 0 0 -3.6857 1.9031 1.6049 H 0 0 0 0 0 0 5.6233 6.1948 -2.7726 H 0 0 0 0 0 0 7.2480 5.8452 -2.1840 H 0 0 0 0 0 0 5.8661 5.0404 -1.4526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282190 > 29.9479 > 8.78064e-05 > 1 > ZINC01282190-1475 $$$$ ZINC01282190 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7916 8.7864 2.8002 C 0 0 0 0 0 0 3.7362 9.1815 1.3194 C 0 0 0 0 0 0 4.8658 8.5574 0.5100 C 0 0 0 0 0 0 6.0017 9.3458 0.2299 C 0 0 0 0 0 0 7.0886 8.8086 -0.4825 C 0 0 0 0 0 0 7.0536 7.4715 -0.9149 C 0 0 0 0 0 0 5.9288 6.6663 -0.6437 C 0 0 0 0 0 0 4.8230 7.2118 0.0546 C 0 0 0 0 0 0 3.7290 6.3636 0.3509 N 0 0 0 0 0 0 2.5332 6.3769 -0.2570 C 0 0 0 0 0 0 2.1831 7.2427 -1.0556 O 0 0 0 0 0 0 1.5628 5.2599 0.1111 C 0 0 0 0 0 0 2.3720 3.7528 0.7428 S 0 0 0 0 0 0 0.9995 2.6276 0.7915 C 0 0 0 0 0 0 1.3202 1.3366 0.7551 N 0 0 0 0 0 0 -0.2387 -1.3612 0.9654 H 0 0 0 0 0 0 0.2774 0.4870 0.8056 C 0 0 0 0 0 0 0.5410 -0.8527 0.7991 O 0 0 0 0 0 0 -1.0529 0.9734 0.8860 C 0 0 0 0 0 0 -1.2733 2.3123 0.9299 N 0 0 0 0 0 0 -0.2293 3.1545 0.8850 N 0 0 0 0 0 0 -2.2471 0.1075 0.9275 C 0 0 0 0 0 0 -2.4528 -0.8949 -0.0489 C 0 0 0 0 0 0 -3.5848 -1.7314 0.0022 C 0 0 0 0 0 0 -4.5305 -1.5736 1.0319 C 0 0 0 0 0 0 -4.3441 -0.5750 2.0054 C 0 0 0 0 0 0 -3.2108 0.2595 1.9503 C 0 0 0 0 0 0 5.9172 5.2237 -1.1213 C 0 0 0 0 0 0 3.6983 7.7077 2.9255 H 0 0 0 0 0 0 4.7343 9.0953 3.2524 H 0 0 0 0 0 0 2.9825 9.2575 3.3584 H 0 0 0 0 0 0 3.7930 10.2671 1.2337 H 0 0 0 0 0 0 2.7712 8.9147 0.8919 H 0 0 0 0 0 0 6.0473 10.3706 0.5680 H 0 0 0 0 0 0 7.9528 9.4221 -0.6923 H 0 0 0 0 0 0 7.8968 7.0686 -1.4566 H 0 0 0 0 0 0 3.9234 5.5434 0.9053 H 0 0 0 0 0 0 0.9818 5.0053 -0.7762 H 0 0 0 0 0 0 0.8625 5.6395 0.8555 H 0 0 0 0 0 0 -1.7457 -1.0186 -0.8577 H 0 0 0 0 0 0 -3.7327 -2.4899 -0.7535 H 0 0 0 0 0 0 -5.4021 -2.2118 1.0707 H 0 0 0 0 0 0 -5.0724 -0.4454 2.7933 H 0 0 0 0 0 0 -3.0803 1.0259 2.7018 H 0 0 0 0 0 0 5.0726 5.0540 -1.7899 H 0 0 0 0 0 0 6.8288 4.9750 -1.6648 H 0 0 0 0 0 0 5.8325 4.5409 -0.2758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282190 > -1.10342 > 0.000104133 > 1 > ZINC01282190-1476 $$$$ ZINC01282190 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7916 8.7864 2.8002 C 0 0 0 0 0 0 3.7362 9.1815 1.3194 C 0 0 0 0 0 0 4.8658 8.5574 0.5100 C 0 0 0 0 0 0 6.0017 9.3458 0.2299 C 0 0 0 0 0 0 7.0886 8.8086 -0.4825 C 0 0 0 0 0 0 7.0536 7.4715 -0.9149 C 0 0 0 0 0 0 5.9288 6.6663 -0.6437 C 0 0 0 0 0 0 4.8230 7.2118 0.0546 C 0 0 0 0 0 0 3.7290 6.3636 0.3509 N 0 0 0 0 0 0 2.5332 6.3769 -0.2570 C 0 0 0 0 0 0 2.1831 7.2427 -1.0556 O 0 0 0 0 0 0 1.5628 5.2599 0.1111 C 0 0 0 0 0 0 2.3720 3.7528 0.7428 S 0 0 0 0 0 0 0.9995 2.6276 0.7915 C 0 0 0 0 0 0 1.3202 1.3366 0.7551 N 0 0 0 0 0 0 -0.2387 -1.3612 0.9654 H 0 0 0 0 0 0 0.2774 0.4870 0.8056 C 0 0 0 0 0 0 0.5410 -0.8527 0.7991 O 0 0 0 0 0 0 -1.0529 0.9734 0.8860 C 0 0 0 0 0 0 -1.2733 2.3123 0.9299 N 0 0 0 0 0 0 -0.2293 3.1545 0.8850 N 0 0 0 0 0 0 -2.2471 0.1075 0.9275 C 0 0 0 0 0 0 -2.4528 -0.8949 -0.0489 C 0 0 0 0 0 0 -3.5848 -1.7314 0.0022 C 0 0 0 0 0 0 -4.5305 -1.5736 1.0319 C 0 0 0 0 0 0 -4.3441 -0.5750 2.0054 C 0 0 0 0 0 0 -3.2108 0.2595 1.9503 C 0 0 0 0 0 0 5.9172 5.2237 -1.1213 C 0 0 0 0 0 0 3.6983 7.7077 2.9255 H 0 0 0 0 0 0 4.7343 9.0953 3.2524 H 0 0 0 0 0 0 2.9825 9.2575 3.3584 H 0 0 0 0 0 0 3.7930 10.2671 1.2337 H 0 0 0 0 0 0 2.7712 8.9147 0.8919 H 0 0 0 0 0 0 6.0473 10.3706 0.5680 H 0 0 0 0 0 0 7.9528 9.4221 -0.6923 H 0 0 0 0 0 0 7.8968 7.0686 -1.4566 H 0 0 0 0 0 0 3.9234 5.5434 0.9053 H 0 0 0 0 0 0 0.9818 5.0053 -0.7762 H 0 0 0 0 0 0 0.8625 5.6395 0.8555 H 0 0 0 0 0 0 -1.7457 -1.0186 -0.8577 H 0 0 0 0 0 0 -3.7327 -2.4899 -0.7535 H 0 0 0 0 0 0 -5.4021 -2.2118 1.0707 H 0 0 0 0 0 0 -5.0724 -0.4454 2.7933 H 0 0 0 0 0 0 -3.0803 1.0259 2.7018 H 0 0 0 0 0 0 5.0726 5.0540 -1.7899 H 0 0 0 0 0 0 6.8288 4.9750 -1.6648 H 0 0 0 0 0 0 5.8325 4.5409 -0.2758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282190 > -1.10342 > 0.000104133 > 1 > ZINC01282190-1477 $$$$ ZINC01282192 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5218 -1.4314 -4.7055 C 0 0 0 0 0 0 0.4564 -0.0957 -3.9459 C 0 0 0 0 0 0 1.6972 0.7681 -4.2163 C 0 0 0 0 0 0 -0.8310 0.6780 -4.2534 C 0 0 0 0 0 0 -1.1313 0.9732 -5.6033 C 0 0 0 0 0 0 -2.2995 1.6746 -5.9497 C 0 0 0 0 0 0 -3.1820 2.1000 -4.9438 C 0 0 0 0 0 0 -2.8941 1.8253 -3.5953 C 0 0 0 0 0 0 -1.7263 1.1090 -3.2336 C 0 0 0 0 0 0 -1.3957 0.8626 -1.8716 N 0 0 0 0 0 0 -2.1956 0.7747 -0.7934 C 0 0 0 0 0 0 -3.4185 0.8854 -0.8222 O 0 0 0 0 0 0 -1.5113 0.4741 0.5383 C 0 0 0 0 0 0 0.1411 1.2195 0.7132 S 0 0 0 0 0 0 0.6093 0.5904 2.3435 C 0 0 0 0 0 0 1.8530 1.0922 2.7047 N 0 0 0 0 0 0 2.3282 1.7234 2.0838 H 0 0 0 0 0 0 2.4739 0.8032 3.8605 C 0 0 0 0 0 0 3.5715 1.2856 4.1388 O 0 0 0 0 0 0 1.7069 -0.1513 4.7779 C 0 0 0 0 0 0 0.5499 -0.5877 4.4107 N 0 0 0 0 0 0 -0.0584 -0.2143 3.1171 N 0 0 0 0 0 0 2.2357 -0.5750 6.1085 C 0 0 0 0 0 0 3.6124 -0.8385 6.3073 C 0 0 0 0 0 0 4.0866 -1.2512 7.5682 C 0 0 0 0 0 0 3.1904 -1.4134 8.6413 C 0 0 0 0 0 0 1.8177 -1.1663 8.4525 C 0 0 0 0 0 0 1.3424 -0.7526 7.1925 C 0 0 0 0 0 0 0.5646 -1.2914 -5.7854 H 0 0 0 0 0 0 1.4046 -2.0030 -4.4178 H 0 0 0 0 0 0 -0.3518 -2.0465 -4.4858 H 0 0 0 0 0 0 0.4858 -0.3647 -2.8920 H 0 0 0 0 0 0 1.6706 1.6858 -3.6278 H 0 0 0 0 0 0 2.6132 0.2364 -3.9573 H 0 0 0 0 0 0 1.7669 1.0528 -5.2666 H 0 0 0 0 0 0 -0.4607 0.6624 -6.3904 H 0 0 0 0 0 0 -2.5161 1.8895 -6.9863 H 0 0 0 0 0 0 -4.0784 2.6446 -5.2027 H 0 0 0 0 0 0 -3.5844 2.1879 -2.8483 H 0 0 0 0 0 0 -0.4211 0.6875 -1.6903 H 0 0 0 0 0 0 -2.1461 0.8307 1.3507 H 0 0 0 0 0 0 -1.4351 -0.6079 0.6496 H 0 0 0 0 0 0 4.3186 -0.7285 5.4968 H 0 0 0 0 0 0 5.1401 -1.4449 7.7107 H 0 0 0 0 0 0 3.5550 -1.7309 9.6077 H 0 0 0 0 0 0 1.1270 -1.2958 9.2733 H 0 0 0 0 0 0 0.2846 -0.5710 7.0607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282192 > 32.6417 > 8.22796e-05 > 1 > ZINC01282192-1478 $$$$ ZINC01282192 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6996 1.4870 -4.6894 C 0 0 0 0 0 0 0.5515 1.5108 -3.6641 C 0 0 0 0 0 0 0.3275 2.9252 -3.1111 C 0 0 0 0 0 0 -0.7613 0.9210 -4.1974 C 0 0 0 0 0 0 -1.1436 1.1650 -5.5376 C 0 0 0 0 0 0 -2.3376 0.6345 -6.0578 C 0 0 0 0 0 0 -3.1753 -0.1394 -5.2382 C 0 0 0 0 0 0 -2.8215 -0.3758 -3.8983 C 0 0 0 0 0 0 -1.6169 0.1451 -3.3659 C 0 0 0 0 0 0 -1.2665 -0.0310 -1.9990 N 0 0 0 0 0 0 -1.6167 -0.9949 -1.1304 C 0 0 0 0 0 0 -2.3607 -1.9359 -1.3945 O 0 0 0 0 0 0 -1.0258 -0.8912 0.2736 C 0 0 0 0 0 0 0.2940 0.3589 0.4501 S 0 0 0 0 0 0 0.8515 0.0510 2.1089 C 0 0 0 0 0 0 2.0300 0.5866 2.4180 N 0 0 0 0 0 0 3.7802 0.8053 4.9950 H 0 0 0 0 0 0 2.4474 0.3622 3.6779 C 0 0 0 0 0 0 3.6368 0.9091 4.0661 O 0 0 0 0 0 0 1.6610 -0.4009 4.5789 C 0 0 0 0 0 0 0.4654 -0.8955 4.1680 N 0 0 0 0 0 0 0.0520 -0.6638 2.9125 N 0 0 0 0 0 0 2.0573 -0.7040 5.9676 C 0 0 0 0 0 0 3.3173 -1.2787 6.2554 C 0 0 0 0 0 0 3.7003 -1.5517 7.5830 C 0 0 0 0 0 0 2.8241 -1.2555 8.6432 C 0 0 0 0 0 0 1.5638 -0.6919 8.3720 C 0 0 0 0 0 0 1.1847 -0.4209 7.0430 C 0 0 0 0 0 0 1.5254 2.1615 -5.5270 H 0 0 0 0 0 0 2.6377 1.7933 -4.2256 H 0 0 0 0 0 0 1.8470 0.4826 -5.0881 H 0 0 0 0 0 0 0.9032 0.8861 -2.8433 H 0 0 0 0 0 0 -0.4237 2.9256 -2.3207 H 0 0 0 0 0 0 1.2461 3.3364 -2.6917 H 0 0 0 0 0 0 -0.0161 3.6045 -3.8921 H 0 0 0 0 0 0 -0.5273 1.7666 -6.1872 H 0 0 0 0 0 0 -2.6130 0.8258 -7.0850 H 0 0 0 0 0 0 -4.0964 -0.5443 -5.6311 H 0 0 0 0 0 0 -3.5011 -0.9518 -3.2882 H 0 0 0 0 0 0 -0.5896 0.6210 -1.6308 H 0 0 0 0 0 0 -1.8338 -0.6672 0.9707 H 0 0 0 0 0 0 -0.6283 -1.8694 0.5471 H 0 0 0 0 0 0 3.9962 -1.5297 5.4519 H 0 0 0 0 0 0 4.6639 -1.9962 7.7886 H 0 0 0 0 0 0 3.1143 -1.4681 9.6626 H 0 0 0 0 0 0 0.8847 -0.4705 9.1831 H 0 0 0 0 0 0 0.2121 0.0088 6.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282192 > 0.772977 > 0.000110995 > 1 > ZINC01282192-1479 $$$$ ZINC01282192 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6996 1.4870 -4.6894 C 0 0 0 0 0 0 0.5515 1.5108 -3.6641 C 0 0 0 0 0 0 0.3275 2.9252 -3.1111 C 0 0 0 0 0 0 -0.7613 0.9210 -4.1974 C 0 0 0 0 0 0 -1.1436 1.1650 -5.5376 C 0 0 0 0 0 0 -2.3376 0.6345 -6.0578 C 0 0 0 0 0 0 -3.1753 -0.1394 -5.2382 C 0 0 0 0 0 0 -2.8215 -0.3758 -3.8983 C 0 0 0 0 0 0 -1.6169 0.1451 -3.3659 C 0 0 0 0 0 0 -1.2665 -0.0310 -1.9990 N 0 0 0 0 0 0 -1.6167 -0.9949 -1.1304 C 0 0 0 0 0 0 -2.3607 -1.9359 -1.3945 O 0 0 0 0 0 0 -1.0258 -0.8912 0.2736 C 0 0 0 0 0 0 0.2940 0.3589 0.4501 S 0 0 0 0 0 0 0.8515 0.0510 2.1089 C 0 0 0 0 0 0 2.0300 0.5866 2.4180 N 0 0 0 0 0 0 3.7802 0.8053 4.9950 H 0 0 0 0 0 0 2.4474 0.3622 3.6779 C 0 0 0 0 0 0 3.6368 0.9091 4.0661 O 0 0 0 0 0 0 1.6610 -0.4009 4.5789 C 0 0 0 0 0 0 0.4654 -0.8955 4.1680 N 0 0 0 0 0 0 0.0520 -0.6638 2.9125 N 0 0 0 0 0 0 2.0573 -0.7040 5.9676 C 0 0 0 0 0 0 3.3173 -1.2787 6.2554 C 0 0 0 0 0 0 3.7003 -1.5517 7.5830 C 0 0 0 0 0 0 2.8241 -1.2555 8.6432 C 0 0 0 0 0 0 1.5638 -0.6919 8.3720 C 0 0 0 0 0 0 1.1847 -0.4209 7.0430 C 0 0 0 0 0 0 1.5254 2.1615 -5.5270 H 0 0 0 0 0 0 2.6377 1.7933 -4.2256 H 0 0 0 0 0 0 1.8470 0.4826 -5.0881 H 0 0 0 0 0 0 0.9032 0.8861 -2.8433 H 0 0 0 0 0 0 -0.4237 2.9256 -2.3207 H 0 0 0 0 0 0 1.2461 3.3364 -2.6917 H 0 0 0 0 0 0 -0.0161 3.6045 -3.8921 H 0 0 0 0 0 0 -0.5273 1.7666 -6.1872 H 0 0 0 0 0 0 -2.6130 0.8258 -7.0850 H 0 0 0 0 0 0 -4.0964 -0.5443 -5.6311 H 0 0 0 0 0 0 -3.5011 -0.9518 -3.2882 H 0 0 0 0 0 0 -0.5896 0.6210 -1.6308 H 0 0 0 0 0 0 -1.8338 -0.6672 0.9707 H 0 0 0 0 0 0 -0.6283 -1.8694 0.5471 H 0 0 0 0 0 0 3.9962 -1.5297 5.4519 H 0 0 0 0 0 0 4.6639 -1.9962 7.7886 H 0 0 0 0 0 0 3.1143 -1.4681 9.6626 H 0 0 0 0 0 0 0.8847 -0.4705 9.1831 H 0 0 0 0 0 0 0.2121 0.0088 6.8466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282192 > 0.772977 > 0.000110995 > 1 > ZINC01282192-1480 $$$$ ZINC01282193 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6291 2.2491 -0.5746 C 0 0 0 0 0 0 0.2710 1.6893 -0.1338 C 0 0 0 0 0 0 0.3106 0.1837 0.0961 C 0 0 0 0 0 0 -0.1596 -0.6594 -0.9323 C 0 0 0 0 0 0 -0.1220 -2.0567 -0.7858 C 0 0 0 0 0 0 0.3978 -2.6251 0.3897 C 0 0 0 0 0 0 0.8798 -1.8032 1.4289 C 0 0 0 0 0 0 0.8189 -0.3912 1.2927 C 0 0 0 0 0 0 1.3394 0.4209 2.3296 N 0 0 0 0 0 0 0.6111 1.0980 3.2310 C 0 0 0 0 0 0 -0.6115 1.2078 3.1776 O 0 0 0 0 0 0 1.3830 1.7798 4.3539 C 0 0 0 0 0 0 2.5193 0.6534 5.2174 S 0 0 0 0 0 0 3.2823 1.8011 6.3886 C 0 0 0 0 0 0 4.1695 1.1180 7.2103 N 0 0 0 0 0 0 4.2918 0.1282 7.0867 H 0 0 0 0 0 0 4.8945 1.6981 8.1811 C 0 0 0 0 0 0 5.6795 1.0494 8.8724 O 0 0 0 0 0 0 4.6678 3.2032 8.3367 C 0 0 0 0 0 0 3.8454 3.8039 7.5449 N 0 0 0 0 0 0 3.0879 3.0823 6.5015 N 0 0 0 0 0 0 5.3942 4.0172 9.3563 C 0 0 0 0 0 0 5.6657 3.5103 10.6500 C 0 0 0 0 0 0 6.3399 4.3015 11.6010 C 0 0 0 0 0 0 6.7424 5.6098 11.2733 C 0 0 0 0 0 0 6.4671 6.1291 9.9945 C 0 0 0 0 0 0 5.7938 5.3386 9.0423 C 0 0 0 0 0 0 1.4335 -2.4705 2.6812 C 0 0 0 0 0 0 0.3595 -2.6628 3.7586 C 0 0 0 0 0 0 1.5685 3.3238 -0.7467 H 0 0 0 0 0 0 2.3940 2.0759 0.1820 H 0 0 0 0 0 0 1.9627 1.7809 -1.5010 H 0 0 0 0 0 0 -0.4754 1.9143 -0.8963 H 0 0 0 0 0 0 -0.0782 2.2009 0.7616 H 0 0 0 0 0 0 -0.5511 -0.2353 -1.8454 H 0 0 0 0 0 0 -0.4891 -2.6931 -1.5779 H 0 0 0 0 0 0 0.4230 -3.7003 0.4912 H 0 0 0 0 0 0 2.3247 0.3328 2.5165 H 0 0 0 0 0 0 1.9416 2.6184 3.9374 H 0 0 0 0 0 0 0.6776 2.1947 5.0753 H 0 0 0 0 0 0 5.3593 2.5119 10.9276 H 0 0 0 0 0 0 6.5463 3.9034 12.5841 H 0 0 0 0 0 0 7.2583 6.2163 12.0040 H 0 0 0 0 0 0 6.7695 7.1355 9.7430 H 0 0 0 0 0 0 5.5842 5.7525 8.0656 H 0 0 0 0 0 0 1.8511 -3.4410 2.4103 H 0 0 0 0 0 0 2.2693 -1.8968 3.0807 H 0 0 0 0 0 0 0.7740 -3.1451 4.6438 H 0 0 0 0 0 0 -0.0683 -1.7089 4.0680 H 0 0 0 0 0 0 -0.4568 -3.2849 3.3906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282193 > 31.5235 > 9.52552e-05 > 1 > ZINC01282193-1481 $$$$ ZINC01282193 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6953 2.1226 -0.7356 C 0 0 0 0 0 0 0.3321 1.6947 -0.1783 C 0 0 0 0 0 0 0.2759 0.2052 0.1367 C 0 0 0 0 0 0 -0.3291 -0.6523 -0.8060 C 0 0 0 0 0 0 -0.3798 -2.0392 -0.5833 C 0 0 0 0 0 0 0.1864 -2.5838 0.5819 C 0 0 0 0 0 0 0.8018 -1.7477 1.5357 C 0 0 0 0 0 0 0.8293 -0.3439 1.3256 C 0 0 0 0 0 0 1.4805 0.4767 2.2784 N 0 0 0 0 0 0 0.8789 1.2651 3.1819 C 0 0 0 0 0 0 -0.3267 1.5030 3.1857 O 0 0 0 0 0 0 1.7746 1.9140 4.2309 C 0 0 0 0 0 0 3.3176 0.9981 4.5541 S 0 0 0 0 0 0 3.9182 1.8502 5.9907 C 0 0 0 0 0 0 4.7407 1.1489 6.7669 N 0 0 0 0 0 0 6.4382 1.7277 9.3235 H 0 0 0 0 0 0 5.2037 1.8041 7.8478 C 0 0 0 0 0 0 6.0737 1.1485 8.6710 O 0 0 0 0 0 0 4.8145 3.1434 8.1075 C 0 0 0 0 0 0 3.9785 3.7757 7.2446 N 0 0 0 0 0 0 3.5246 3.1194 6.1656 N 0 0 0 0 0 0 5.2646 3.9213 9.2779 C 0 0 0 0 0 0 5.1260 3.4086 10.5888 C 0 0 0 0 0 0 5.5715 4.1454 11.7034 C 0 0 0 0 0 0 6.1604 5.4102 11.5211 C 0 0 0 0 0 0 6.2969 5.9374 10.2238 C 0 0 0 0 0 0 5.8497 5.1973 9.1121 C 0 0 0 0 0 0 1.4026 -2.3885 2.7805 C 0 0 0 0 0 0 0.4025 -2.4479 3.9414 C 0 0 0 0 0 0 1.7036 3.1879 -0.9663 H 0 0 0 0 0 0 2.4935 1.9311 -0.0186 H 0 0 0 0 0 0 1.9312 1.5800 -1.6514 H 0 0 0 0 0 0 -0.4453 1.9360 -0.9039 H 0 0 0 0 0 0 0.0836 2.2796 0.7056 H 0 0 0 0 0 0 -0.7557 -0.2477 -1.7121 H 0 0 0 0 0 0 -0.8489 -2.6864 -1.3101 H 0 0 0 0 0 0 0.1449 -3.6512 0.7421 H 0 0 0 0 0 0 2.4565 0.2898 2.4517 H 0 0 0 0 0 0 2.0105 2.9287 3.9096 H 0 0 0 0 0 0 1.2089 1.9942 5.1600 H 0 0 0 0 0 0 4.6595 2.4462 10.7492 H 0 0 0 0 0 0 5.4545 3.7443 12.7003 H 0 0 0 0 0 0 6.4992 5.9793 12.3754 H 0 0 0 0 0 0 6.7414 6.9120 10.0803 H 0 0 0 0 0 0 5.9566 5.6144 8.1202 H 0 0 0 0 0 0 1.7325 -3.3986 2.5354 H 0 0 0 0 0 0 2.3031 -1.8565 3.0871 H 0 0 0 0 0 0 0.8505 -2.9116 4.8201 H 0 0 0 0 0 0 0.0658 -1.4507 4.2257 H 0 0 0 0 0 0 -0.4794 -3.0283 3.6693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282193 > 0.273627 > 6.41349e-05 > 1 > ZINC01282193-1482 $$$$ ZINC01282193 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6953 2.1226 -0.7356 C 0 0 0 0 0 0 0.3321 1.6947 -0.1783 C 0 0 0 0 0 0 0.2759 0.2052 0.1367 C 0 0 0 0 0 0 -0.3291 -0.6523 -0.8060 C 0 0 0 0 0 0 -0.3798 -2.0392 -0.5833 C 0 0 0 0 0 0 0.1864 -2.5838 0.5819 C 0 0 0 0 0 0 0.8018 -1.7477 1.5357 C 0 0 0 0 0 0 0.8293 -0.3439 1.3256 C 0 0 0 0 0 0 1.4805 0.4767 2.2784 N 0 0 0 0 0 0 0.8789 1.2651 3.1819 C 0 0 0 0 0 0 -0.3267 1.5030 3.1857 O 0 0 0 0 0 0 1.7746 1.9140 4.2309 C 0 0 0 0 0 0 3.3176 0.9981 4.5541 S 0 0 0 0 0 0 3.9182 1.8502 5.9907 C 0 0 0 0 0 0 4.7407 1.1489 6.7669 N 0 0 0 0 0 0 6.4382 1.7277 9.3235 H 0 0 0 0 0 0 5.2037 1.8041 7.8478 C 0 0 0 0 0 0 6.0737 1.1485 8.6710 O 0 0 0 0 0 0 4.8145 3.1434 8.1075 C 0 0 0 0 0 0 3.9785 3.7757 7.2446 N 0 0 0 0 0 0 3.5246 3.1194 6.1656 N 0 0 0 0 0 0 5.2646 3.9213 9.2779 C 0 0 0 0 0 0 5.1260 3.4086 10.5888 C 0 0 0 0 0 0 5.5715 4.1454 11.7034 C 0 0 0 0 0 0 6.1604 5.4102 11.5211 C 0 0 0 0 0 0 6.2969 5.9374 10.2238 C 0 0 0 0 0 0 5.8497 5.1973 9.1121 C 0 0 0 0 0 0 1.4026 -2.3885 2.7805 C 0 0 0 0 0 0 0.4025 -2.4479 3.9414 C 0 0 0 0 0 0 1.7036 3.1879 -0.9663 H 0 0 0 0 0 0 2.4935 1.9311 -0.0186 H 0 0 0 0 0 0 1.9312 1.5800 -1.6514 H 0 0 0 0 0 0 -0.4453 1.9360 -0.9039 H 0 0 0 0 0 0 0.0836 2.2796 0.7056 H 0 0 0 0 0 0 -0.7557 -0.2477 -1.7121 H 0 0 0 0 0 0 -0.8489 -2.6864 -1.3101 H 0 0 0 0 0 0 0.1449 -3.6512 0.7421 H 0 0 0 0 0 0 2.4565 0.2898 2.4517 H 0 0 0 0 0 0 2.0105 2.9287 3.9096 H 0 0 0 0 0 0 1.2089 1.9942 5.1600 H 0 0 0 0 0 0 4.6595 2.4462 10.7492 H 0 0 0 0 0 0 5.4545 3.7443 12.7003 H 0 0 0 0 0 0 6.4992 5.9793 12.3754 H 0 0 0 0 0 0 6.7414 6.9120 10.0803 H 0 0 0 0 0 0 5.9566 5.6144 8.1202 H 0 0 0 0 0 0 1.7325 -3.3986 2.5354 H 0 0 0 0 0 0 2.3031 -1.8565 3.0871 H 0 0 0 0 0 0 0.8505 -2.9116 4.8201 H 0 0 0 0 0 0 0.0658 -1.4507 4.2257 H 0 0 0 0 0 0 -0.4794 -3.0283 3.6693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282193 > 0.273627 > 6.41349e-05 > 1 > ZINC01282193-1483 $$$$ ZINC01282194 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4497 -1.1011 -3.3607 C 0 0 0 0 0 0 0.3542 -0.0021 -4.0679 C 0 0 0 0 0 0 -0.5074 1.1959 -4.4464 C 0 0 0 0 0 0 -0.9947 1.2827 -5.7681 C 0 0 0 0 0 0 -1.7904 2.3713 -6.1673 C 0 0 0 0 0 0 -2.1089 3.3805 -5.2424 C 0 0 0 0 0 0 -1.6326 3.3022 -3.9206 C 0 0 0 0 0 0 -0.8225 2.2150 -3.5094 C 0 0 0 0 0 0 -0.3388 2.0701 -2.1790 N 0 0 0 0 0 0 -0.2603 2.9627 -1.1757 C 0 0 0 0 0 0 -0.5876 4.1432 -1.2608 O 0 0 0 0 0 0 0.3211 2.4501 0.1400 C 0 0 0 0 0 0 -0.1273 0.7285 0.5298 S 0 0 0 0 0 0 0.7880 0.4964 2.0727 C 0 0 0 0 0 0 0.5408 -0.7716 2.5827 N 0 0 0 0 0 0 -0.0769 -1.3898 2.0867 H 0 0 0 0 0 0 1.0815 -1.2443 3.7181 C 0 0 0 0 0 0 0.8428 -2.3834 4.1182 O 0 0 0 0 0 0 2.0061 -0.2643 4.4431 C 0 0 0 0 0 0 2.2201 0.8999 3.9305 N 0 0 0 0 0 0 1.5805 1.3359 2.6719 N 0 0 0 0 0 0 2.7038 -0.6192 5.7148 C 0 0 0 0 0 0 2.0696 -1.3966 6.7137 C 0 0 0 0 0 0 2.7420 -1.7073 7.9122 C 0 0 0 0 0 0 4.0511 -1.2380 8.1296 C 0 0 0 0 0 0 4.6872 -0.4539 7.1491 C 0 0 0 0 0 0 4.0163 -0.1434 5.9499 C 0 0 0 0 0 0 -0.9051 -0.7398 -2.4388 H 0 0 0 0 0 0 -1.2515 -1.4691 -4.0019 H 0 0 0 0 0 0 0.1876 -1.9490 -3.1085 H 0 0 0 0 0 0 0.8093 -0.4133 -4.9700 H 0 0 0 0 0 0 1.1900 0.3219 -3.4471 H 0 0 0 0 0 0 -0.7599 0.5107 -6.4866 H 0 0 0 0 0 0 -2.1586 2.4312 -7.1815 H 0 0 0 0 0 0 -2.7240 4.2162 -5.5428 H 0 0 0 0 0 0 -1.9142 4.0893 -3.2380 H 0 0 0 0 0 0 0.0151 1.1541 -1.9562 H 0 0 0 0 0 0 1.4067 2.5418 0.0958 H 0 0 0 0 0 0 -0.0171 3.0947 0.9526 H 0 0 0 0 0 0 1.0621 -1.7612 6.5734 H 0 0 0 0 0 0 2.2506 -2.3051 8.6663 H 0 0 0 0 0 0 4.5654 -1.4758 9.0498 H 0 0 0 0 0 0 5.6897 -0.0872 7.3166 H 0 0 0 0 0 0 4.5154 0.4646 5.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282194 > 30.6655 > 0.000120946 > 1 > ZINC01282194-1484 $$$$ ZINC01282194 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7239 -0.7127 -3.8708 C 0 0 0 0 0 0 0.9627 0.7817 -4.1218 C 0 0 0 0 0 0 -0.3304 1.5398 -4.3946 C 0 0 0 0 0 0 -0.6921 1.7970 -5.7343 C 0 0 0 0 0 0 -1.8736 2.4988 -6.0341 C 0 0 0 0 0 0 -2.7060 2.9444 -4.9926 C 0 0 0 0 0 0 -2.3577 2.6894 -3.6532 C 0 0 0 0 0 0 -1.1654 1.9923 -3.3398 C 0 0 0 0 0 0 -0.7856 1.6814 -2.0055 N 0 0 0 0 0 0 -1.1693 2.2256 -0.8382 C 0 0 0 0 0 0 -1.9722 3.1484 -0.7273 O 0 0 0 0 0 0 -0.5380 1.6413 0.4233 C 0 0 0 0 0 0 0.8208 0.4591 0.1171 S 0 0 0 0 0 0 1.3719 0.1095 1.7706 C 0 0 0 0 0 0 0.6095 0.5293 2.7802 N 0 0 0 0 0 0 0.6578 0.2455 5.8889 H 0 0 0 0 0 0 1.0712 0.2288 4.0084 C 0 0 0 0 0 0 0.3196 0.6074 5.0833 O 0 0 0 0 0 0 2.2890 -0.4790 4.1742 C 0 0 0 0 0 0 2.9872 -0.8715 3.0783 N 0 0 0 0 0 0 2.5196 -0.5734 1.8556 N 0 0 0 0 0 0 2.8675 -0.8304 5.4855 C 0 0 0 0 0 0 3.0627 0.1544 6.4819 C 0 0 0 0 0 0 3.5988 -0.1864 7.7389 C 0 0 0 0 0 0 3.9510 -1.5202 8.0156 C 0 0 0 0 0 0 3.7711 -2.5094 7.0313 C 0 0 0 0 0 0 3.2350 -2.1641 5.7755 C 0 0 0 0 0 0 0.0792 -0.8784 -3.0076 H 0 0 0 0 0 0 0.2497 -1.1823 -4.7332 H 0 0 0 0 0 0 1.6650 -1.2312 -3.6857 H 0 0 0 0 0 0 1.6336 0.9014 -4.9735 H 0 0 0 0 0 0 1.4867 1.2311 -3.2775 H 0 0 0 0 0 0 -0.0618 1.4555 -6.5425 H 0 0 0 0 0 0 -2.1428 2.6927 -7.0624 H 0 0 0 0 0 0 -3.6170 3.4792 -5.2179 H 0 0 0 0 0 0 -3.0295 3.0317 -2.8807 H 0 0 0 0 0 0 -0.0689 0.9769 -1.9095 H 0 0 0 0 0 0 -0.1625 2.4669 1.0289 H 0 0 0 0 0 0 -1.3212 1.1504 1.0017 H 0 0 0 0 0 0 2.8148 1.1876 6.2806 H 0 0 0 0 0 0 3.7479 0.5769 8.4896 H 0 0 0 0 0 0 4.3664 -1.7833 8.9782 H 0 0 0 0 0 0 4.0480 -3.5336 7.2371 H 0 0 0 0 0 0 3.1050 -2.9322 5.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282194 > -1.26929 > 0.000101295 > 1 > ZINC01282194-1485 $$$$ ZINC01282194 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7239 -0.7127 -3.8708 C 0 0 0 0 0 0 0.9627 0.7817 -4.1218 C 0 0 0 0 0 0 -0.3304 1.5398 -4.3946 C 0 0 0 0 0 0 -0.6921 1.7970 -5.7343 C 0 0 0 0 0 0 -1.8736 2.4988 -6.0341 C 0 0 0 0 0 0 -2.7060 2.9444 -4.9926 C 0 0 0 0 0 0 -2.3577 2.6894 -3.6532 C 0 0 0 0 0 0 -1.1654 1.9923 -3.3398 C 0 0 0 0 0 0 -0.7856 1.6814 -2.0055 N 0 0 0 0 0 0 -1.1693 2.2256 -0.8382 C 0 0 0 0 0 0 -1.9722 3.1484 -0.7273 O 0 0 0 0 0 0 -0.5380 1.6413 0.4233 C 0 0 0 0 0 0 0.8208 0.4591 0.1171 S 0 0 0 0 0 0 1.3719 0.1095 1.7706 C 0 0 0 0 0 0 0.6095 0.5293 2.7802 N 0 0 0 0 0 0 0.6578 0.2455 5.8889 H 0 0 0 0 0 0 1.0712 0.2288 4.0084 C 0 0 0 0 0 0 0.3196 0.6074 5.0833 O 0 0 0 0 0 0 2.2890 -0.4790 4.1742 C 0 0 0 0 0 0 2.9872 -0.8715 3.0783 N 0 0 0 0 0 0 2.5196 -0.5734 1.8556 N 0 0 0 0 0 0 2.8675 -0.8304 5.4855 C 0 0 0 0 0 0 3.0627 0.1544 6.4819 C 0 0 0 0 0 0 3.5988 -0.1864 7.7389 C 0 0 0 0 0 0 3.9510 -1.5202 8.0156 C 0 0 0 0 0 0 3.7711 -2.5094 7.0313 C 0 0 0 0 0 0 3.2350 -2.1641 5.7755 C 0 0 0 0 0 0 0.0792 -0.8784 -3.0076 H 0 0 0 0 0 0 0.2497 -1.1823 -4.7332 H 0 0 0 0 0 0 1.6650 -1.2312 -3.6857 H 0 0 0 0 0 0 1.6336 0.9014 -4.9735 H 0 0 0 0 0 0 1.4867 1.2311 -3.2775 H 0 0 0 0 0 0 -0.0618 1.4555 -6.5425 H 0 0 0 0 0 0 -2.1428 2.6927 -7.0624 H 0 0 0 0 0 0 -3.6170 3.4792 -5.2179 H 0 0 0 0 0 0 -3.0295 3.0317 -2.8807 H 0 0 0 0 0 0 -0.0689 0.9769 -1.9095 H 0 0 0 0 0 0 -0.1625 2.4669 1.0289 H 0 0 0 0 0 0 -1.3212 1.1504 1.0017 H 0 0 0 0 0 0 2.8148 1.1876 6.2806 H 0 0 0 0 0 0 3.7479 0.5769 8.4896 H 0 0 0 0 0 0 4.3664 -1.7833 8.9782 H 0 0 0 0 0 0 4.0480 -3.5336 7.2371 H 0 0 0 0 0 0 3.1050 -2.9322 5.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282194 > -1.26929 > 0.000101295 > 1 > ZINC01282194-1486 $$$$ ZINC01282196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1338 -0.2320 -0.2878 C 0 0 0 0 0 0 0.0620 1.2769 -0.1067 C 0 0 0 0 0 0 -0.3325 1.7368 1.2832 C 0 0 0 0 0 0 -1.6563 2.1382 1.5493 C 0 0 0 0 0 0 -2.0217 2.5598 2.8421 C 0 0 0 0 0 0 -1.0736 2.5795 3.8877 C 0 0 0 0 0 0 0.2572 2.1806 3.6131 C 0 0 0 0 0 0 0.6215 1.7593 2.3198 C 0 0 0 0 0 0 -1.5243 3.0314 5.1589 N 0 0 0 0 0 0 -0.9284 2.9596 6.3636 C 0 0 0 0 0 0 0.1614 2.4354 6.5770 O 0 0 0 0 0 0 -1.7060 3.5512 7.5358 C 0 0 0 0 0 0 -2.4443 5.1745 7.1757 S 0 0 0 0 0 0 -3.2946 5.4974 8.7394 C 0 0 0 0 0 0 -3.8973 6.7481 8.7005 N 0 0 0 0 0 0 -3.8083 7.3113 7.8729 H 0 0 0 0 0 0 -4.6087 7.2721 9.7125 C 0 0 0 0 0 0 -5.1369 8.3800 9.6214 O 0 0 0 0 0 0 -4.7077 6.3823 10.9532 C 0 0 0 0 0 0 -4.1452 5.2214 10.9452 N 0 0 0 0 0 0 -3.3802 4.7252 9.7826 N 0 0 0 0 0 0 -5.4665 6.7950 12.1713 C 0 0 0 0 0 0 -5.4559 8.1343 12.6302 C 0 0 0 0 0 0 -6.1676 8.4982 13.7904 C 0 0 0 0 0 0 -6.8901 7.5275 14.5093 C 0 0 0 0 0 0 -6.8980 6.1905 14.0698 C 0 0 0 0 0 0 -6.1875 5.8255 12.9093 C 0 0 0 0 0 0 -1.1761 -0.5142 -0.1367 H 0 0 0 0 0 0 0.1552 -0.5457 -1.2909 H 0 0 0 0 0 0 0.4704 -0.7943 0.4249 H 0 0 0 0 0 0 1.1041 1.5415 -0.2914 H 0 0 0 0 0 0 -0.5262 1.8205 -0.8472 H 0 0 0 0 0 0 -2.3966 2.1217 0.7626 H 0 0 0 0 0 0 -3.0431 2.8621 3.0205 H 0 0 0 0 0 0 1.0228 2.1921 4.3737 H 0 0 0 0 0 0 1.6398 1.4528 2.1293 H 0 0 0 0 0 0 -2.4354 3.4604 5.1658 H 0 0 0 0 0 0 -2.4890 2.8495 7.8245 H 0 0 0 0 0 0 -1.0390 3.6501 8.3935 H 0 0 0 0 0 0 -4.9018 8.8956 12.0999 H 0 0 0 0 0 0 -6.1566 9.5241 14.1295 H 0 0 0 0 0 0 -7.4345 7.8076 15.3998 H 0 0 0 0 0 0 -7.4467 5.4425 14.6237 H 0 0 0 0 0 0 -6.1981 4.7935 12.5864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282196 > 30.2631 > 0.000109652 > 1 > ZINC01282196-1487 $$$$ ZINC01282196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6222 0.9101 0.0935 C 0 0 0 0 0 0 0.4084 0.1714 0.6669 C 0 0 0 0 0 0 -0.2892 0.9780 1.7447 C 0 0 0 0 0 0 0.1022 0.8504 3.0921 C 0 0 0 0 0 0 -0.5446 1.6029 4.0911 C 0 0 0 0 0 0 -1.5924 2.4882 3.7595 C 0 0 0 0 0 0 -1.9745 2.6212 2.4026 C 0 0 0 0 0 0 -1.3268 1.8683 1.4042 C 0 0 0 0 0 0 -2.1823 3.2195 4.8262 N 0 0 0 0 0 0 -3.3203 3.9352 4.8651 C 0 0 0 0 0 0 -4.0898 4.0770 3.9185 O 0 0 0 0 0 0 -3.6641 4.6030 6.1949 C 0 0 0 0 0 0 -2.5665 4.1525 7.5827 S 0 0 0 0 0 0 -3.3624 4.9699 8.9458 C 0 0 0 0 0 0 -2.9425 4.5965 10.1523 N 0 0 0 0 0 0 -3.5119 5.4816 13.0923 H 0 0 0 0 0 0 -3.5383 5.2216 11.1848 C 0 0 0 0 0 0 -3.1311 4.9031 12.4485 O 0 0 0 0 0 0 -4.5426 6.1982 10.9610 C 0 0 0 0 0 0 -4.8934 6.5162 9.6887 N 0 0 0 0 0 0 -4.2918 5.8934 8.6634 N 0 0 0 0 0 0 -5.2529 6.9137 12.0386 C 0 0 0 0 0 0 -5.8828 6.2063 13.0890 C 0 0 0 0 0 0 -6.5458 6.8918 14.1256 C 0 0 0 0 0 0 -6.5903 8.2980 14.1233 C 0 0 0 0 0 0 -5.9760 9.0153 13.0804 C 0 0 0 0 0 0 -5.3145 8.3258 12.0457 C 0 0 0 0 0 0 2.3585 1.1183 0.8703 H 0 0 0 0 0 0 2.1108 0.3171 -0.6797 H 0 0 0 0 0 0 1.3284 1.8615 -0.3510 H 0 0 0 0 0 0 -0.3014 -0.0535 -0.1304 H 0 0 0 0 0 0 0.7175 -0.7899 1.0795 H 0 0 0 0 0 0 0.9013 0.1763 3.3641 H 0 0 0 0 0 0 -0.2282 1.4887 5.1176 H 0 0 0 0 0 0 -2.7570 3.2993 2.0981 H 0 0 0 0 0 0 -1.6304 1.9823 0.3737 H 0 0 0 0 0 0 -1.7058 3.1709 5.7153 H 0 0 0 0 0 0 -3.6399 5.6836 6.0508 H 0 0 0 0 0 0 -4.6901 4.3371 6.4517 H 0 0 0 0 0 0 -5.8742 5.1250 13.0975 H 0 0 0 0 0 0 -7.0278 6.3388 14.9194 H 0 0 0 0 0 0 -7.1021 8.8261 14.9156 H 0 0 0 0 0 0 -6.0150 10.0953 13.0707 H 0 0 0 0 0 0 -4.8493 8.8877 11.2475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282196 > -1.2794 > 0.000125355 > 1 > ZINC01282196-1488 $$$$ ZINC01282196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6222 0.9101 0.0935 C 0 0 0 0 0 0 0.4084 0.1714 0.6669 C 0 0 0 0 0 0 -0.2892 0.9780 1.7447 C 0 0 0 0 0 0 0.1022 0.8504 3.0921 C 0 0 0 0 0 0 -0.5446 1.6029 4.0911 C 0 0 0 0 0 0 -1.5924 2.4882 3.7595 C 0 0 0 0 0 0 -1.9745 2.6212 2.4026 C 0 0 0 0 0 0 -1.3268 1.8683 1.4042 C 0 0 0 0 0 0 -2.1823 3.2195 4.8262 N 0 0 0 0 0 0 -3.3203 3.9352 4.8651 C 0 0 0 0 0 0 -4.0898 4.0770 3.9185 O 0 0 0 0 0 0 -3.6641 4.6030 6.1949 C 0 0 0 0 0 0 -2.5665 4.1525 7.5827 S 0 0 0 0 0 0 -3.3624 4.9699 8.9458 C 0 0 0 0 0 0 -2.9425 4.5965 10.1523 N 0 0 0 0 0 0 -3.5119 5.4816 13.0923 H 0 0 0 0 0 0 -3.5383 5.2216 11.1848 C 0 0 0 0 0 0 -3.1311 4.9031 12.4485 O 0 0 0 0 0 0 -4.5426 6.1982 10.9610 C 0 0 0 0 0 0 -4.8934 6.5162 9.6887 N 0 0 0 0 0 0 -4.2918 5.8934 8.6634 N 0 0 0 0 0 0 -5.2529 6.9137 12.0386 C 0 0 0 0 0 0 -5.8828 6.2063 13.0890 C 0 0 0 0 0 0 -6.5458 6.8918 14.1256 C 0 0 0 0 0 0 -6.5903 8.2980 14.1233 C 0 0 0 0 0 0 -5.9760 9.0153 13.0804 C 0 0 0 0 0 0 -5.3145 8.3258 12.0457 C 0 0 0 0 0 0 2.3585 1.1183 0.8703 H 0 0 0 0 0 0 2.1108 0.3171 -0.6797 H 0 0 0 0 0 0 1.3284 1.8615 -0.3510 H 0 0 0 0 0 0 -0.3014 -0.0535 -0.1304 H 0 0 0 0 0 0 0.7175 -0.7899 1.0795 H 0 0 0 0 0 0 0.9013 0.1763 3.3641 H 0 0 0 0 0 0 -0.2282 1.4887 5.1176 H 0 0 0 0 0 0 -2.7570 3.2993 2.0981 H 0 0 0 0 0 0 -1.6304 1.9823 0.3737 H 0 0 0 0 0 0 -1.7058 3.1709 5.7153 H 0 0 0 0 0 0 -3.6399 5.6836 6.0508 H 0 0 0 0 0 0 -4.6901 4.3371 6.4517 H 0 0 0 0 0 0 -5.8742 5.1250 13.0975 H 0 0 0 0 0 0 -7.0278 6.3388 14.9194 H 0 0 0 0 0 0 -7.1021 8.8261 14.9156 H 0 0 0 0 0 0 -6.0150 10.0953 13.0707 H 0 0 0 0 0 0 -4.8493 8.8877 11.2475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01282196 > -1.2794 > 0.000125355 > 1 > ZINC01282196-1489 $$$$ ZINC01282197 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.7883 11.7494 0.1977 C 0 0 0 0 0 0 8.4222 10.3528 0.1167 C 0 0 0 0 0 0 9.2700 10.0401 1.3587 C 0 0 0 0 0 0 7.3724 9.2772 -0.1270 C 0 0 0 0 0 0 7.4110 8.5053 -1.3063 C 0 0 0 0 0 0 6.4438 7.5092 -1.5414 C 0 0 0 0 0 0 5.4150 7.2731 -0.5979 C 0 0 0 0 0 0 5.3854 8.0420 0.5849 C 0 0 0 0 0 0 6.3532 9.0375 0.8182 C 0 0 0 0 0 0 4.4083 6.2796 -0.7480 N 0 0 0 0 0 0 4.0550 5.5637 -1.8315 C 0 0 0 0 0 0 4.5616 5.6792 -2.9442 O 0 0 0 0 0 0 2.9138 4.5689 -1.6387 C 0 0 0 0 0 0 3.0579 3.5802 -0.1183 S 0 0 0 0 0 0 1.5417 2.5993 -0.2252 C 0 0 0 0 0 0 1.4770 1.7111 0.8406 N 0 0 0 0 0 0 2.2216 1.6976 1.5153 H 0 0 0 0 0 0 0.4666 0.8486 1.0407 C 0 0 0 0 0 0 0.4491 0.0923 2.0115 O 0 0 0 0 0 0 -0.6376 0.8999 -0.0172 C 0 0 0 0 0 0 -0.5473 1.7482 -0.9848 N 0 0 0 0 0 0 0.6050 2.6622 -1.1256 N 0 0 0 0 0 0 -1.8437 0.0217 0.0467 C 0 0 0 0 0 0 -1.7566 -1.3232 0.4799 C 0 0 0 0 0 0 -2.9055 -2.1379 0.5184 C 0 0 0 0 0 0 -4.1515 -1.6210 0.1168 C 0 0 0 0 0 0 -4.2483 -0.2891 -0.3276 C 0 0 0 0 0 0 -3.1004 0.5268 -0.3657 C 0 0 0 0 0 0 8.5501 12.5207 0.3129 H 0 0 0 0 0 0 7.2275 11.9747 -0.7101 H 0 0 0 0 0 0 7.1021 11.8343 1.0404 H 0 0 0 0 0 0 9.0979 10.3569 -0.7401 H 0 0 0 0 0 0 9.7501 9.0653 1.2660 H 0 0 0 0 0 0 10.0571 10.7822 1.4940 H 0 0 0 0 0 0 8.6678 10.0279 2.2672 H 0 0 0 0 0 0 8.1850 8.6692 -2.0418 H 0 0 0 0 0 0 6.5209 6.9369 -2.4532 H 0 0 0 0 0 0 4.6166 7.8812 1.3261 H 0 0 0 0 0 0 6.3098 9.6182 1.7278 H 0 0 0 0 0 0 3.8642 6.0889 0.0778 H 0 0 0 0 0 0 2.8791 3.8945 -2.4955 H 0 0 0 0 0 0 1.9712 5.1169 -1.6304 H 0 0 0 0 0 0 -0.8097 -1.7450 0.7854 H 0 0 0 0 0 0 -2.8288 -3.1618 0.8551 H 0 0 0 0 0 0 -5.0318 -2.2472 0.1455 H 0 0 0 0 0 0 -5.2026 0.1078 -0.6426 H 0 0 0 0 0 0 -3.1887 1.5465 -0.7145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282197 > 28.4935 > 0.000101731 > 1 > ZINC01282197-1490 $$$$ ZINC01282197 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.3958 10.0477 -1.2324 C 0 0 0 0 0 0 8.3166 10.4003 -0.1980 C 0 0 0 0 0 0 7.6104 11.7206 -0.5403 C 0 0 0 0 0 0 7.3189 9.2635 -0.0236 C 0 0 0 0 0 0 7.1973 8.6136 1.2220 C 0 0 0 0 0 0 6.2767 7.5618 1.3932 C 0 0 0 0 0 0 5.4563 7.1466 0.3170 C 0 0 0 0 0 0 5.5872 7.7935 -0.9299 C 0 0 0 0 0 0 6.5080 8.8449 -1.0994 C 0 0 0 0 0 0 4.5126 6.0867 0.3992 N 0 0 0 0 0 0 4.0075 5.4524 1.4723 C 0 0 0 0 0 0 4.2983 5.7094 2.6375 O 0 0 0 0 0 0 2.9953 4.3423 1.1978 C 0 0 0 0 0 0 2.4861 4.1867 -0.5487 S 0 0 0 0 0 0 1.2213 2.9423 -0.4414 C 0 0 0 0 0 0 0.4654 2.8092 -1.5287 N 0 0 0 0 0 0 -1.8232 0.8905 -2.4411 H 0 0 0 0 0 0 -0.4868 1.8609 -1.4514 C 0 0 0 0 0 0 -1.2775 1.6556 -2.5455 O 0 0 0 0 0 0 -0.6452 1.0846 -0.2747 C 0 0 0 0 0 0 0.1856 1.2913 0.7787 N 0 0 0 0 0 0 1.1365 2.2345 0.6936 N 0 0 0 0 0 0 -1.6742 0.0402 -0.1072 C 0 0 0 0 0 0 -3.0385 0.3165 -0.3579 C 0 0 0 0 0 0 -4.0169 -0.6864 -0.2136 C 0 0 0 0 0 0 -3.6427 -1.9819 0.1877 C 0 0 0 0 0 0 -2.2906 -2.2696 0.4493 C 0 0 0 0 0 0 -1.3156 -1.2637 0.3041 C 0 0 0 0 0 0 10.1398 10.8407 -1.3099 H 0 0 0 0 0 0 9.9187 9.1327 -0.9517 H 0 0 0 0 0 0 8.9707 9.8952 -2.2245 H 0 0 0 0 0 0 8.8233 10.5461 0.7573 H 0 0 0 0 0 0 6.8794 11.9801 0.2263 H 0 0 0 0 0 0 8.3237 12.5425 -0.6056 H 0 0 0 0 0 0 7.0844 11.6629 -1.4933 H 0 0 0 0 0 0 7.8110 8.9150 2.0582 H 0 0 0 0 0 0 6.2252 7.0867 2.3609 H 0 0 0 0 0 0 4.9782 7.4928 -1.7698 H 0 0 0 0 0 0 6.5890 9.3296 -2.0610 H 0 0 0 0 0 0 4.1175 5.7749 -0.4763 H 0 0 0 0 0 0 2.1129 4.5301 1.8105 H 0 0 0 0 0 0 3.4241 3.3981 1.5349 H 0 0 0 0 0 0 -3.3466 1.3112 -0.6496 H 0 0 0 0 0 0 -5.0568 -0.4603 -0.4030 H 0 0 0 0 0 0 -4.3924 -2.7521 0.3030 H 0 0 0 0 0 0 -2.0002 -3.2615 0.7656 H 0 0 0 0 0 0 -0.2800 -1.4957 0.5117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282197 > -3.0343 > 0.000136012 > 1 > ZINC01282197-1491 $$$$ ZINC01282197 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.3958 10.0477 -1.2324 C 0 0 0 0 0 0 8.3166 10.4003 -0.1980 C 0 0 0 0 0 0 7.6104 11.7206 -0.5403 C 0 0 0 0 0 0 7.3189 9.2635 -0.0236 C 0 0 0 0 0 0 7.1973 8.6136 1.2220 C 0 0 0 0 0 0 6.2767 7.5618 1.3932 C 0 0 0 0 0 0 5.4563 7.1466 0.3170 C 0 0 0 0 0 0 5.5872 7.7935 -0.9299 C 0 0 0 0 0 0 6.5080 8.8449 -1.0994 C 0 0 0 0 0 0 4.5126 6.0867 0.3992 N 0 0 0 0 0 0 4.0075 5.4524 1.4723 C 0 0 0 0 0 0 4.2983 5.7094 2.6375 O 0 0 0 0 0 0 2.9953 4.3423 1.1978 C 0 0 0 0 0 0 2.4861 4.1867 -0.5487 S 0 0 0 0 0 0 1.2213 2.9423 -0.4414 C 0 0 0 0 0 0 0.4654 2.8092 -1.5287 N 0 0 0 0 0 0 -1.8232 0.8905 -2.4411 H 0 0 0 0 0 0 -0.4868 1.8609 -1.4514 C 0 0 0 0 0 0 -1.2775 1.6556 -2.5455 O 0 0 0 0 0 0 -0.6452 1.0846 -0.2747 C 0 0 0 0 0 0 0.1856 1.2913 0.7787 N 0 0 0 0 0 0 1.1365 2.2345 0.6936 N 0 0 0 0 0 0 -1.6742 0.0402 -0.1072 C 0 0 0 0 0 0 -3.0385 0.3165 -0.3579 C 0 0 0 0 0 0 -4.0169 -0.6864 -0.2136 C 0 0 0 0 0 0 -3.6427 -1.9819 0.1877 C 0 0 0 0 0 0 -2.2906 -2.2696 0.4493 C 0 0 0 0 0 0 -1.3156 -1.2637 0.3041 C 0 0 0 0 0 0 10.1398 10.8407 -1.3099 H 0 0 0 0 0 0 9.9187 9.1327 -0.9517 H 0 0 0 0 0 0 8.9707 9.8952 -2.2245 H 0 0 0 0 0 0 8.8233 10.5461 0.7573 H 0 0 0 0 0 0 6.8794 11.9801 0.2263 H 0 0 0 0 0 0 8.3237 12.5425 -0.6056 H 0 0 0 0 0 0 7.0844 11.6629 -1.4933 H 0 0 0 0 0 0 7.8110 8.9150 2.0582 H 0 0 0 0 0 0 6.2252 7.0867 2.3609 H 0 0 0 0 0 0 4.9782 7.4928 -1.7698 H 0 0 0 0 0 0 6.5890 9.3296 -2.0610 H 0 0 0 0 0 0 4.1175 5.7749 -0.4763 H 0 0 0 0 0 0 2.1129 4.5301 1.8105 H 0 0 0 0 0 0 3.4241 3.3981 1.5349 H 0 0 0 0 0 0 -3.3466 1.3112 -0.6496 H 0 0 0 0 0 0 -5.0568 -0.4603 -0.4030 H 0 0 0 0 0 0 -4.3924 -2.7521 0.3030 H 0 0 0 0 0 0 -2.0002 -3.2615 0.7656 H 0 0 0 0 0 0 -0.2800 -1.4957 0.5117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01282197 > -3.0343 > 0.000136012 > 1 > ZINC01282197-1492 $$$$ ZINC01282198 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4293 4.3242 -1.1527 C 0 0 0 0 0 0 1.2030 3.6818 0.0155 C 0 0 0 0 0 0 0.4068 3.9520 1.3107 C 0 0 0 0 0 0 2.5765 4.3666 0.1579 C 0 0 0 0 0 0 1.4030 2.1810 -0.2638 C 0 0 0 0 0 0 2.1130 1.7758 -1.4174 C 0 0 0 0 0 0 2.3163 0.4139 -1.7097 C 0 0 0 0 0 0 1.8052 -0.5853 -0.8498 C 0 0 0 0 0 0 1.1039 -0.1887 0.3068 C 0 0 0 0 0 0 0.9020 1.1745 0.5963 C 0 0 0 0 0 0 1.9743 -1.9820 -1.0582 N 0 0 0 0 0 0 2.4013 -2.6485 -2.1468 C 0 0 0 0 0 0 2.7099 -2.1247 -3.2137 O 0 0 0 0 0 0 2.4619 -4.1685 -2.0250 C 0 0 0 0 0 0 3.2075 -4.7458 -0.4691 S 0 0 0 0 0 0 3.0494 -6.5356 -0.6790 C 0 0 0 0 0 0 3.6227 -7.1911 0.4029 N 0 0 0 0 0 0 4.0403 -6.6508 1.1402 H 0 0 0 0 0 0 3.6598 -8.5271 0.5394 C 0 0 0 0 0 0 4.1664 -9.0589 1.5270 O 0 0 0 0 0 0 3.0208 -9.3061 -0.6120 C 0 0 0 0 0 0 2.4868 -8.6603 -1.5927 N 0 0 0 0 0 0 2.4922 -7.1842 -1.6593 N 0 0 0 0 0 0 2.9601 -10.7981 -0.6277 C 0 0 0 0 0 0 4.0339 -11.5866 -0.1488 C 0 0 0 0 0 0 3.9607 -12.9931 -0.1867 C 0 0 0 0 0 0 2.8186 -13.6269 -0.7109 C 0 0 0 0 0 0 1.7498 -12.8535 -1.2014 C 0 0 0 0 0 0 1.8214 -11.4470 -1.1632 C 0 0 0 0 0 0 -0.5408 3.8455 -1.2912 H 0 0 0 0 0 0 0.2493 5.3853 -0.9770 H 0 0 0 0 0 0 0.9682 4.2445 -2.0967 H 0 0 0 0 0 0 0.9148 3.5494 2.1878 H 0 0 0 0 0 0 0.2803 5.0217 1.4813 H 0 0 0 0 0 0 -0.5928 3.5179 1.2673 H 0 0 0 0 0 0 3.1719 4.2879 -0.7516 H 0 0 0 0 0 0 2.4717 5.4292 0.3794 H 0 0 0 0 0 0 3.1564 3.9188 0.9658 H 0 0 0 0 0 0 2.5147 2.5122 -2.0969 H 0 0 0 0 0 0 2.8750 0.1672 -2.5995 H 0 0 0 0 0 0 0.7059 -0.9273 0.9868 H 0 0 0 0 0 0 0.3543 1.4201 1.4923 H 0 0 0 0 0 0 1.7257 -2.5677 -0.2775 H 0 0 0 0 0 0 1.4507 -4.5662 -2.1154 H 0 0 0 0 0 0 3.0353 -4.5714 -2.8611 H 0 0 0 0 0 0 4.9246 -11.1229 0.2506 H 0 0 0 0 0 0 4.7841 -13.5856 0.1856 H 0 0 0 0 0 0 2.7641 -14.7058 -0.7407 H 0 0 0 0 0 0 0.8748 -13.3380 -1.6102 H 0 0 0 0 0 0 0.9951 -10.8657 -1.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282198 > 27.8557 > 0.000122761 > 1 > ZINC01282198-1493 $$$$ ZINC01282198 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4681 4.4356 -0.2695 C 0 0 0 0 0 0 1.2067 3.6629 -0.7027 C 0 0 0 0 0 0 0.8752 4.0795 -2.1521 C 0 0 0 0 0 0 0.0197 4.0800 0.1879 C 0 0 0 0 0 0 1.4539 2.1506 -0.5548 C 0 0 0 0 0 0 1.7670 1.6169 0.7167 C 0 0 0 0 0 0 1.9987 0.2397 0.8943 C 0 0 0 0 0 0 1.9169 -0.6454 -0.2049 C 0 0 0 0 0 0 1.6139 -0.1199 -1.4769 C 0 0 0 0 0 0 1.3825 1.2581 -1.6514 C 0 0 0 0 0 0 2.1483 -2.0454 -0.1202 N 0 0 0 0 0 0 2.2336 -2.8500 0.9542 C 0 0 0 0 0 0 2.1115 -2.4778 2.1182 O 0 0 0 0 0 0 2.4933 -4.3301 0.6822 C 0 0 0 0 0 0 2.4574 -4.8011 -1.0816 S 0 0 0 0 0 0 2.6312 -6.5674 -0.9823 C 0 0 0 0 0 0 2.3672 -7.2257 -2.1085 N 0 0 0 0 0 0 2.5256 -10.1982 -3.0521 H 0 0 0 0 0 0 2.5073 -8.5625 -2.0366 C 0 0 0 0 0 0 2.2784 -9.2928 -3.1674 O 0 0 0 0 0 0 2.9032 -9.1874 -0.8263 C 0 0 0 0 0 0 3.1596 -8.4242 0.2667 N 0 0 0 0 0 0 3.0235 -7.0915 0.1873 N 0 0 0 0 0 0 3.0620 -10.6455 -0.6636 C 0 0 0 0 0 0 2.0235 -11.5350 -1.0254 C 0 0 0 0 0 0 2.1835 -12.9273 -0.8852 C 0 0 0 0 0 0 3.3868 -13.4496 -0.3765 C 0 0 0 0 0 0 4.4256 -12.5769 -0.0040 C 0 0 0 0 0 0 4.2612 -11.1853 -0.1456 C 0 0 0 0 0 0 3.3311 4.1456 -0.8701 H 0 0 0 0 0 0 2.3358 5.5119 -0.3834 H 0 0 0 0 0 0 2.7234 4.2544 0.7744 H 0 0 0 0 0 0 -0.0288 3.5892 -2.5155 H 0 0 0 0 0 0 0.7042 5.1541 -2.2257 H 0 0 0 0 0 0 1.6900 3.8407 -2.8366 H 0 0 0 0 0 0 0.2106 3.8896 1.2439 H 0 0 0 0 0 0 -0.1987 5.1438 0.0900 H 0 0 0 0 0 0 -0.8844 3.5331 -0.0823 H 0 0 0 0 0 0 1.8351 2.2640 1.5780 H 0 0 0 0 0 0 2.2436 -0.1087 1.8859 H 0 0 0 0 0 0 1.5506 -0.7713 -2.3363 H 0 0 0 0 0 0 1.1502 1.6039 -2.6462 H 0 0 0 0 0 0 2.2243 -2.5371 -0.9989 H 0 0 0 0 0 0 3.4637 -4.5902 1.1061 H 0 0 0 0 0 0 1.7428 -4.9098 1.2208 H 0 0 0 0 0 0 1.0852 -11.1505 -1.4011 H 0 0 0 0 0 0 1.3797 -13.5956 -1.1602 H 0 0 0 0 0 0 3.5103 -14.5176 -0.2641 H 0 0 0 0 0 0 5.3485 -12.9738 0.3947 H 0 0 0 0 0 0 5.0652 -10.5243 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282198 > -3.67181 > 0.000184102 > 1 > ZINC01282198-1494 $$$$ ZINC01282198 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4681 4.4356 -0.2695 C 0 0 0 0 0 0 1.2067 3.6629 -0.7027 C 0 0 0 0 0 0 0.8752 4.0795 -2.1521 C 0 0 0 0 0 0 0.0197 4.0800 0.1879 C 0 0 0 0 0 0 1.4539 2.1506 -0.5548 C 0 0 0 0 0 0 1.7670 1.6169 0.7167 C 0 0 0 0 0 0 1.9987 0.2397 0.8943 C 0 0 0 0 0 0 1.9169 -0.6454 -0.2049 C 0 0 0 0 0 0 1.6139 -0.1199 -1.4769 C 0 0 0 0 0 0 1.3825 1.2581 -1.6514 C 0 0 0 0 0 0 2.1483 -2.0454 -0.1202 N 0 0 0 0 0 0 2.2336 -2.8500 0.9542 C 0 0 0 0 0 0 2.1115 -2.4778 2.1182 O 0 0 0 0 0 0 2.4933 -4.3301 0.6822 C 0 0 0 0 0 0 2.4574 -4.8011 -1.0816 S 0 0 0 0 0 0 2.6312 -6.5674 -0.9823 C 0 0 0 0 0 0 2.3672 -7.2257 -2.1085 N 0 0 0 0 0 0 2.5256 -10.1982 -3.0521 H 0 0 0 0 0 0 2.5073 -8.5625 -2.0366 C 0 0 0 0 0 0 2.2784 -9.2928 -3.1674 O 0 0 0 0 0 0 2.9032 -9.1874 -0.8263 C 0 0 0 0 0 0 3.1596 -8.4242 0.2667 N 0 0 0 0 0 0 3.0235 -7.0915 0.1873 N 0 0 0 0 0 0 3.0620 -10.6455 -0.6636 C 0 0 0 0 0 0 2.0235 -11.5350 -1.0254 C 0 0 0 0 0 0 2.1835 -12.9273 -0.8852 C 0 0 0 0 0 0 3.3868 -13.4496 -0.3765 C 0 0 0 0 0 0 4.4256 -12.5769 -0.0040 C 0 0 0 0 0 0 4.2612 -11.1853 -0.1456 C 0 0 0 0 0 0 3.3311 4.1456 -0.8701 H 0 0 0 0 0 0 2.3358 5.5119 -0.3834 H 0 0 0 0 0 0 2.7234 4.2544 0.7744 H 0 0 0 0 0 0 -0.0288 3.5892 -2.5155 H 0 0 0 0 0 0 0.7042 5.1541 -2.2257 H 0 0 0 0 0 0 1.6900 3.8407 -2.8366 H 0 0 0 0 0 0 0.2106 3.8896 1.2439 H 0 0 0 0 0 0 -0.1987 5.1438 0.0900 H 0 0 0 0 0 0 -0.8844 3.5331 -0.0823 H 0 0 0 0 0 0 1.8351 2.2640 1.5780 H 0 0 0 0 0 0 2.2436 -0.1087 1.8859 H 0 0 0 0 0 0 1.5506 -0.7713 -2.3363 H 0 0 0 0 0 0 1.1502 1.6039 -2.6462 H 0 0 0 0 0 0 2.2243 -2.5371 -0.9989 H 0 0 0 0 0 0 3.4637 -4.5902 1.1061 H 0 0 0 0 0 0 1.7428 -4.9098 1.2208 H 0 0 0 0 0 0 1.0852 -11.1505 -1.4011 H 0 0 0 0 0 0 1.3797 -13.5956 -1.1602 H 0 0 0 0 0 0 3.5103 -14.5176 -0.2641 H 0 0 0 0 0 0 5.3485 -12.9738 0.3947 H 0 0 0 0 0 0 5.0652 -10.5243 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282198 > -3.67181 > 0.000184102 > 1 > ZINC01282198-1495 $$$$ ZINC01282206 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9274 4.9975 -1.1148 C 0 0 0 0 0 0 0.5914 4.7853 -1.0062 C 0 0 0 0 0 0 1.2959 6.0610 -0.5336 C 0 0 0 0 0 0 0.8792 3.7820 -0.0373 O 0 0 0 0 0 0 0.7413 2.4477 -0.3595 C 0 0 0 0 0 0 0.3580 1.9544 -1.6306 C 0 0 0 0 0 0 0.2485 0.5691 -1.8595 C 0 0 0 0 0 0 0.5288 -0.3542 -0.8248 C 0 0 0 0 0 0 0.9017 0.1378 0.4426 C 0 0 0 0 0 0 1.0093 1.5230 0.6677 C 0 0 0 0 0 0 0.4257 -1.7646 -0.9702 N 0 0 0 0 0 0 0.3878 -2.5119 -2.0888 C 0 0 0 0 0 0 0.4399 -2.0634 -3.2309 O 0 0 0 0 0 0 0.2675 -4.0200 -1.8891 C 0 0 0 0 0 0 1.3700 -4.6743 -0.5981 S 0 0 0 0 0 0 0.9062 -6.4226 -0.6333 C 0 0 0 0 0 0 1.6881 -7.1379 0.2645 N 0 0 0 0 0 0 2.3843 -6.6546 0.8045 H 0 0 0 0 0 0 1.5782 -8.4611 0.4696 C 0 0 0 0 0 0 2.2856 -9.0457 1.2897 O 0 0 0 0 0 0 0.5123 -9.1543 -0.3815 C 0 0 0 0 0 0 -0.2025 -8.4527 -1.1944 N 0 0 0 0 0 0 -0.0114 -6.9964 -1.3549 N 0 0 0 0 0 0 0.2415 -10.6194 -0.2814 C 0 0 0 0 0 0 1.2893 -11.5540 -0.1000 C 0 0 0 0 0 0 1.0118 -12.9332 -0.0226 C 0 0 0 0 0 0 -0.3134 -13.3942 -0.1342 C 0 0 0 0 0 0 -1.3620 -12.4756 -0.3271 C 0 0 0 0 0 0 -1.0860 -11.0962 -0.4037 C 0 0 0 0 0 0 -1.4424 4.0956 -1.4434 H 0 0 0 0 0 0 -1.3514 5.2819 -0.1515 H 0 0 0 0 0 0 -1.1624 5.7869 -1.8288 H 0 0 0 0 0 0 1.0143 4.5261 -1.9772 H 0 0 0 0 0 0 2.3717 5.9021 -0.4546 H 0 0 0 0 0 0 1.1325 6.8841 -1.2294 H 0 0 0 0 0 0 0.9344 6.3720 0.4469 H 0 0 0 0 0 0 0.1347 2.6149 -2.4532 H 0 0 0 0 0 0 -0.0603 0.2421 -2.8408 H 0 0 0 0 0 0 1.1160 -0.5394 1.2561 H 0 0 0 0 0 0 1.3017 1.8863 1.6419 H 0 0 0 0 0 0 0.4431 -2.2925 -0.1123 H 0 0 0 0 0 0 -0.7672 -4.2573 -1.6404 H 0 0 0 0 0 0 0.4895 -4.5241 -2.8309 H 0 0 0 0 0 0 2.3154 -11.2249 -0.0199 H 0 0 0 0 0 0 1.8184 -13.6378 0.1206 H 0 0 0 0 0 0 -0.5249 -14.4524 -0.0760 H 0 0 0 0 0 0 -2.3793 -12.8279 -0.4194 H 0 0 0 0 0 0 -1.9010 -10.4024 -0.5575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282206 > 27.6911 > 0.000137564 > 1 > ZINC01282206-1496 $$$$ ZINC01282206 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7950 4.9292 -1.1726 C 0 0 0 0 0 0 0.3120 4.7322 -0.8182 C 0 0 0 0 0 0 -0.5023 5.9934 -1.1240 C 0 0 0 0 0 0 -0.2476 3.6883 -1.6088 O 0 0 0 0 0 0 -0.0163 2.3689 -1.2784 C 0 0 0 0 0 0 0.7242 1.9312 -0.1532 C 0 0 0 0 0 0 0.9016 0.5570 0.0991 C 0 0 0 0 0 0 0.3359 -0.4106 -0.7643 C 0 0 0 0 0 0 -0.3956 0.0260 -1.8875 C 0 0 0 0 0 0 -0.5702 1.4002 -2.1368 C 0 0 0 0 0 0 0.4769 -1.8143 -0.5897 N 0 0 0 0 0 0 0.9171 -2.5203 0.4672 C 0 0 0 0 0 0 1.2913 -2.0289 1.5285 O 0 0 0 0 0 0 0.9366 -4.0399 0.3159 C 0 0 0 0 0 0 0.1866 -4.6639 -1.2275 S 0 0 0 0 0 0 0.2522 -6.4217 -0.9708 C 0 0 0 0 0 0 -0.4697 -7.1448 -1.8235 N 0 0 0 0 0 0 -0.9069 -10.1894 -2.3636 H 0 0 0 0 0 0 -0.4138 -8.4765 -1.6352 C 0 0 0 0 0 0 -1.1104 -9.2755 -2.4959 O 0 0 0 0 0 0 0.3653 -9.0298 -0.5868 C 0 0 0 0 0 0 1.0753 -8.2050 0.2247 N 0 0 0 0 0 0 1.0198 -6.8786 0.0285 N 0 0 0 0 0 0 0.4639 -10.4752 -0.3061 C 0 0 0 0 0 0 -0.6979 -11.2646 -0.1392 C 0 0 0 0 0 0 -0.6017 -12.6471 0.1119 C 0 0 0 0 0 0 0.6617 -13.2596 0.2030 C 0 0 0 0 0 0 1.8265 -12.4858 0.0482 C 0 0 0 0 0 0 1.7257 -11.1036 -0.2025 C 0 0 0 0 0 0 2.3850 4.0370 -0.9664 H 0 0 0 0 0 0 1.9155 5.1617 -2.2309 H 0 0 0 0 0 0 2.2292 5.7484 -0.5993 H 0 0 0 0 0 0 0.1947 4.5246 0.2458 H 0 0 0 0 0 0 -1.5532 5.8450 -0.8747 H 0 0 0 0 0 0 -0.1420 6.8461 -0.5485 H 0 0 0 0 0 0 -0.4466 6.2528 -2.1816 H 0 0 0 0 0 0 1.1756 2.6267 0.5360 H 0 0 0 0 0 0 1.4836 0.2742 0.9627 H 0 0 0 0 0 0 -0.8354 -0.6877 -2.5686 H 0 0 0 0 0 0 -1.1371 1.7197 -2.9988 H 0 0 0 0 0 0 0.1656 -2.3919 -1.3577 H 0 0 0 0 0 0 1.9722 -4.3759 0.3762 H 0 0 0 0 0 0 0.4098 -4.4715 1.1678 H 0 0 0 0 0 0 -1.6768 -10.8076 -0.1881 H 0 0 0 0 0 0 -1.4975 -13.2378 0.2429 H 0 0 0 0 0 0 0.7379 -14.3197 0.3998 H 0 0 0 0 0 0 2.7989 -12.9511 0.1255 H 0 0 0 0 0 0 2.6280 -10.5186 -0.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282206 > -3.85771 > 8.07919e-05 > 1 > ZINC01282206-1497 $$$$ ZINC01282206 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7950 4.9292 -1.1726 C 0 0 0 0 0 0 0.3120 4.7322 -0.8182 C 0 0 0 0 0 0 -0.5023 5.9934 -1.1240 C 0 0 0 0 0 0 -0.2476 3.6883 -1.6088 O 0 0 0 0 0 0 -0.0163 2.3689 -1.2784 C 0 0 0 0 0 0 0.7242 1.9312 -0.1532 C 0 0 0 0 0 0 0.9016 0.5570 0.0991 C 0 0 0 0 0 0 0.3359 -0.4106 -0.7643 C 0 0 0 0 0 0 -0.3956 0.0260 -1.8875 C 0 0 0 0 0 0 -0.5702 1.4002 -2.1368 C 0 0 0 0 0 0 0.4769 -1.8143 -0.5897 N 0 0 0 0 0 0 0.9171 -2.5203 0.4672 C 0 0 0 0 0 0 1.2913 -2.0289 1.5285 O 0 0 0 0 0 0 0.9366 -4.0399 0.3159 C 0 0 0 0 0 0 0.1866 -4.6639 -1.2275 S 0 0 0 0 0 0 0.2522 -6.4217 -0.9708 C 0 0 0 0 0 0 -0.4697 -7.1448 -1.8235 N 0 0 0 0 0 0 -0.9069 -10.1894 -2.3636 H 0 0 0 0 0 0 -0.4138 -8.4765 -1.6352 C 0 0 0 0 0 0 -1.1104 -9.2755 -2.4959 O 0 0 0 0 0 0 0.3653 -9.0298 -0.5868 C 0 0 0 0 0 0 1.0753 -8.2050 0.2247 N 0 0 0 0 0 0 1.0198 -6.8786 0.0285 N 0 0 0 0 0 0 0.4639 -10.4752 -0.3061 C 0 0 0 0 0 0 -0.6979 -11.2646 -0.1392 C 0 0 0 0 0 0 -0.6017 -12.6471 0.1119 C 0 0 0 0 0 0 0.6617 -13.2596 0.2030 C 0 0 0 0 0 0 1.8265 -12.4858 0.0482 C 0 0 0 0 0 0 1.7257 -11.1036 -0.2025 C 0 0 0 0 0 0 2.3850 4.0370 -0.9664 H 0 0 0 0 0 0 1.9155 5.1617 -2.2309 H 0 0 0 0 0 0 2.2292 5.7484 -0.5993 H 0 0 0 0 0 0 0.1947 4.5246 0.2458 H 0 0 0 0 0 0 -1.5532 5.8450 -0.8747 H 0 0 0 0 0 0 -0.1420 6.8461 -0.5485 H 0 0 0 0 0 0 -0.4466 6.2528 -2.1816 H 0 0 0 0 0 0 1.1756 2.6267 0.5360 H 0 0 0 0 0 0 1.4836 0.2742 0.9627 H 0 0 0 0 0 0 -0.8354 -0.6877 -2.5686 H 0 0 0 0 0 0 -1.1371 1.7197 -2.9988 H 0 0 0 0 0 0 0.1656 -2.3919 -1.3577 H 0 0 0 0 0 0 1.9722 -4.3759 0.3762 H 0 0 0 0 0 0 0.4098 -4.4715 1.1678 H 0 0 0 0 0 0 -1.6768 -10.8076 -0.1881 H 0 0 0 0 0 0 -1.4975 -13.2378 0.2429 H 0 0 0 0 0 0 0.7379 -14.3197 0.3998 H 0 0 0 0 0 0 2.7989 -12.9511 0.1255 H 0 0 0 0 0 0 2.6280 -10.5186 -0.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282206 > -3.85771 > 8.07919e-05 > 1 > ZINC01282206-1498 $$$$ ZINC01282211 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6272 4.3296 -4.0689 C 0 0 0 0 0 0 1.9893 2.8413 -4.1997 C 0 0 0 0 0 0 3.2344 2.5008 -3.3745 C 0 0 0 0 0 0 0.9367 2.0325 -3.6862 O 0 0 0 0 0 0 -0.2142 1.8303 -4.4279 C 0 0 0 0 0 0 -0.4056 2.2885 -5.7556 C 0 0 0 0 0 0 -1.6109 2.0281 -6.4344 C 0 0 0 0 0 0 -2.6356 1.3048 -5.7991 C 0 0 0 0 0 0 -2.4580 0.8423 -4.4826 C 0 0 0 0 0 0 -1.2503 1.1077 -3.7938 C 0 0 0 0 0 0 -0.9728 0.6792 -2.4702 N 0 0 0 0 0 0 -1.7687 0.1267 -1.5402 C 0 0 0 0 0 0 -2.9546 -0.1471 -1.7060 O 0 0 0 0 0 0 -1.1143 -0.1860 -0.1972 C 0 0 0 0 0 0 0.0200 1.1136 0.3842 S 0 0 0 0 0 0 0.6403 0.3494 1.9013 C 0 0 0 0 0 0 1.5208 1.2141 2.5385 N 0 0 0 0 0 0 1.6995 2.1171 2.1355 H 0 0 0 0 0 0 2.1528 0.9307 3.6896 C 0 0 0 0 0 0 2.9150 1.7381 4.2208 O 0 0 0 0 0 0 1.8400 -0.4508 4.2678 C 0 0 0 0 0 0 1.0086 -1.2209 3.6518 N 0 0 0 0 0 0 0.3578 -0.8243 2.3859 N 0 0 0 0 0 0 2.4401 -0.9337 5.5471 C 0 0 0 0 0 0 3.7832 -0.6449 5.8891 C 0 0 0 0 0 0 4.3327 -1.1233 7.0950 C 0 0 0 0 0 0 3.5498 -1.9020 7.9679 C 0 0 0 0 0 0 2.2170 -2.2058 7.6328 C 0 0 0 0 0 0 1.6661 -1.7273 6.4277 C 0 0 0 0 0 0 2.4412 4.9631 -4.4219 H 0 0 0 0 0 0 0.7405 4.5860 -4.6476 H 0 0 0 0 0 0 1.4258 4.5939 -3.0305 H 0 0 0 0 0 0 2.2111 2.5873 -5.2365 H 0 0 0 0 0 0 3.4840 1.4435 -3.4672 H 0 0 0 0 0 0 4.0987 3.0748 -3.7094 H 0 0 0 0 0 0 3.0795 2.7141 -2.3166 H 0 0 0 0 0 0 0.3541 2.8452 -6.2805 H 0 0 0 0 0 0 -1.7487 2.3821 -7.4459 H 0 0 0 0 0 0 -3.5600 1.1011 -6.3201 H 0 0 0 0 0 0 -3.2612 0.2841 -4.0267 H 0 0 0 0 0 0 -0.0298 0.8892 -2.1765 H 0 0 0 0 0 0 -1.8911 -0.3388 0.5533 H 0 0 0 0 0 0 -0.5724 -1.1278 -0.2882 H 0 0 0 0 0 0 4.4061 -0.0556 5.2314 H 0 0 0 0 0 0 5.3574 -0.8930 7.3490 H 0 0 0 0 0 0 3.9725 -2.2692 8.8921 H 0 0 0 0 0 0 1.6159 -2.8084 8.2985 H 0 0 0 0 0 0 0.6423 -1.9726 6.1809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282211 > 22.2806 > 0.00015838 > 1 > ZINC01282211-1499 $$$$ ZINC01282211 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5650 2.2003 -5.1524 C 0 0 0 0 0 0 1.7522 0.9340 -4.8383 C 0 0 0 0 0 0 2.6255 -0.1324 -4.1697 C 0 0 0 0 0 0 0.7147 1.2340 -3.9122 O 0 0 0 0 0 0 -0.4379 1.8732 -4.3325 C 0 0 0 0 0 0 -0.7341 2.1909 -5.6817 C 0 0 0 0 0 0 -1.9379 2.8398 -6.0147 C 0 0 0 0 0 0 -2.8592 3.1764 -5.0072 C 0 0 0 0 0 0 -2.5784 2.8649 -3.6645 C 0 0 0 0 0 0 -1.3685 2.2136 -3.3246 C 0 0 0 0 0 0 -0.9939 1.8564 -2.0034 N 0 0 0 0 0 0 -1.6080 2.0458 -0.8249 C 0 0 0 0 0 0 -2.6923 2.6057 -0.6840 O 0 0 0 0 0 0 -0.8866 1.5180 0.4137 C 0 0 0 0 0 0 0.7426 0.7580 0.0877 S 0 0 0 0 0 0 1.2764 0.3212 1.7260 C 0 0 0 0 0 0 0.4298 0.5346 2.7336 N 0 0 0 0 0 0 0.4111 -0.0430 5.8013 H 0 0 0 0 0 0 0.8867 0.1815 3.9494 C 0 0 0 0 0 0 0.0536 0.3483 5.0180 O 0 0 0 0 0 0 2.1848 -0.3675 4.1070 C 0 0 0 0 0 0 2.9680 -0.5530 3.0142 N 0 0 0 0 0 0 2.5055 -0.2034 1.8034 N 0 0 0 0 0 0 2.7613 -0.7635 5.4064 C 0 0 0 0 0 0 2.7833 0.1368 6.4971 C 0 0 0 0 0 0 3.3182 -0.2492 7.7416 C 0 0 0 0 0 0 3.8428 -1.5437 7.9110 C 0 0 0 0 0 0 3.8361 -2.4474 6.8327 C 0 0 0 0 0 0 3.3006 -2.0571 5.5899 C 0 0 0 0 0 0 3.3893 1.9784 -5.8303 H 0 0 0 0 0 0 1.9544 2.9709 -5.6215 H 0 0 0 0 0 0 2.9877 2.6284 -4.2430 H 0 0 0 0 0 0 1.3498 0.4961 -5.7520 H 0 0 0 0 0 0 2.0425 -1.0259 -3.9449 H 0 0 0 0 0 0 3.4517 -0.4297 -4.8158 H 0 0 0 0 0 0 3.0463 0.2314 -3.2317 H 0 0 0 0 0 0 -0.0549 1.9509 -6.4838 H 0 0 0 0 0 0 -2.1552 3.0793 -7.0456 H 0 0 0 0 0 0 -3.7841 3.6738 -5.2612 H 0 0 0 0 0 0 -3.3074 3.1354 -2.9165 H 0 0 0 0 0 0 -0.1005 1.3841 -1.9477 H 0 0 0 0 0 0 -0.7613 2.3464 1.1116 H 0 0 0 0 0 0 -1.5337 0.7861 0.8979 H 0 0 0 0 0 0 2.4011 1.1416 6.3799 H 0 0 0 0 0 0 3.3338 0.4506 8.5653 H 0 0 0 0 0 0 4.2575 -1.8407 8.8640 H 0 0 0 0 0 0 4.2455 -3.4399 6.9564 H 0 0 0 0 0 0 3.3043 -2.7588 4.7672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282211 > -8.6503 > 0.000124308 > 1 > ZINC01282211-1500 $$$$ ZINC01282211 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5650 2.2003 -5.1524 C 0 0 0 0 0 0 1.7522 0.9340 -4.8383 C 0 0 0 0 0 0 2.6255 -0.1324 -4.1697 C 0 0 0 0 0 0 0.7147 1.2340 -3.9122 O 0 0 0 0 0 0 -0.4379 1.8732 -4.3325 C 0 0 0 0 0 0 -0.7341 2.1909 -5.6817 C 0 0 0 0 0 0 -1.9379 2.8398 -6.0147 C 0 0 0 0 0 0 -2.8592 3.1764 -5.0072 C 0 0 0 0 0 0 -2.5784 2.8649 -3.6645 C 0 0 0 0 0 0 -1.3685 2.2136 -3.3246 C 0 0 0 0 0 0 -0.9939 1.8564 -2.0034 N 0 0 0 0 0 0 -1.6080 2.0458 -0.8249 C 0 0 0 0 0 0 -2.6923 2.6057 -0.6840 O 0 0 0 0 0 0 -0.8866 1.5180 0.4137 C 0 0 0 0 0 0 0.7426 0.7580 0.0877 S 0 0 0 0 0 0 1.2764 0.3212 1.7260 C 0 0 0 0 0 0 0.4298 0.5346 2.7336 N 0 0 0 0 0 0 0.4111 -0.0430 5.8013 H 0 0 0 0 0 0 0.8867 0.1815 3.9494 C 0 0 0 0 0 0 0.0536 0.3483 5.0180 O 0 0 0 0 0 0 2.1848 -0.3675 4.1070 C 0 0 0 0 0 0 2.9680 -0.5530 3.0142 N 0 0 0 0 0 0 2.5055 -0.2034 1.8034 N 0 0 0 0 0 0 2.7613 -0.7635 5.4064 C 0 0 0 0 0 0 2.7833 0.1368 6.4971 C 0 0 0 0 0 0 3.3182 -0.2492 7.7416 C 0 0 0 0 0 0 3.8428 -1.5437 7.9110 C 0 0 0 0 0 0 3.8361 -2.4474 6.8327 C 0 0 0 0 0 0 3.3006 -2.0571 5.5899 C 0 0 0 0 0 0 3.3893 1.9784 -5.8303 H 0 0 0 0 0 0 1.9544 2.9709 -5.6215 H 0 0 0 0 0 0 2.9877 2.6284 -4.2430 H 0 0 0 0 0 0 1.3498 0.4961 -5.7520 H 0 0 0 0 0 0 2.0425 -1.0259 -3.9449 H 0 0 0 0 0 0 3.4517 -0.4297 -4.8158 H 0 0 0 0 0 0 3.0463 0.2314 -3.2317 H 0 0 0 0 0 0 -0.0549 1.9509 -6.4838 H 0 0 0 0 0 0 -2.1552 3.0793 -7.0456 H 0 0 0 0 0 0 -3.7841 3.6738 -5.2612 H 0 0 0 0 0 0 -3.3074 3.1354 -2.9165 H 0 0 0 0 0 0 -0.1005 1.3841 -1.9477 H 0 0 0 0 0 0 -0.7613 2.3464 1.1116 H 0 0 0 0 0 0 -1.5337 0.7861 0.8979 H 0 0 0 0 0 0 2.4011 1.1416 6.3799 H 0 0 0 0 0 0 3.3338 0.4506 8.5653 H 0 0 0 0 0 0 4.2575 -1.8407 8.8640 H 0 0 0 0 0 0 4.2455 -3.4399 6.9564 H 0 0 0 0 0 0 3.3043 -2.7588 4.7672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01282211 > -8.6503 > 0.000124308 > 1 > ZINC01282211-1501 $$$$ ZINC01282759 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3159 11.8919 2.1510 C 0 0 0 0 0 0 -0.6245 11.7829 0.7839 C 0 0 0 0 0 0 0.7262 12.5140 0.7697 C 0 0 0 0 0 0 -0.4775 10.3316 0.3474 C 0 0 0 0 0 0 -1.1293 9.8733 -0.8160 C 0 0 0 0 0 0 -0.9986 8.5332 -1.2282 C 0 0 0 0 0 0 -0.2051 7.6293 -0.4821 C 0 0 0 0 0 0 0.4377 8.0892 0.6866 C 0 0 0 0 0 0 0.3060 9.4294 1.0972 C 0 0 0 0 0 0 -0.0331 6.2592 -0.8194 N 0 0 0 0 0 0 -0.2917 5.6105 -1.9687 C 0 0 0 0 0 0 -0.7458 6.1349 -2.9818 O 0 0 0 0 0 0 0.0140 4.1128 -1.9872 C 0 0 0 0 0 0 1.1753 3.5571 -0.6907 S 0 0 0 0 0 0 1.2851 1.8473 -1.1329 C 0 0 0 0 0 0 0.5178 1.2348 -2.0277 N 0 0 0 0 0 0 0.9267 -0.0894 -1.9888 N 0 0 0 0 0 0 1.8788 -0.2674 -1.1197 N 0 0 0 0 0 0 2.1281 0.9518 -0.5913 N 0 0 0 0 0 0 3.0778 1.2191 0.4232 C 0 0 0 0 0 0 4.0464 2.2377 0.2707 C 0 0 0 0 0 0 4.9921 2.4741 1.2883 C 0 0 0 0 0 0 4.9831 1.6885 2.4567 C 0 0 0 0 0 0 4.0315 0.6616 2.6063 C 0 0 0 0 0 0 3.0846 0.4237 1.5903 C 0 0 0 0 0 0 6.1398 1.9807 3.7007 Cl 0 0 0 0 0 0 -0.7288 11.4219 2.9400 H 0 0 0 0 0 0 -1.4711 12.9341 2.4308 H 0 0 0 0 0 0 -2.2930 11.4079 2.1318 H 0 0 0 0 0 0 -1.2675 12.2838 0.0584 H 0 0 0 0 0 0 1.1832 12.4665 -0.2193 H 0 0 0 0 0 0 0.6059 13.5669 1.0256 H 0 0 0 0 0 0 1.4291 12.0794 1.4806 H 0 0 0 0 0 0 -1.7378 10.5459 -1.4027 H 0 0 0 0 0 0 -1.5242 8.2234 -2.1187 H 0 0 0 0 0 0 1.0437 7.4197 1.2790 H 0 0 0 0 0 0 0.8101 9.7628 1.9922 H 0 0 0 0 0 0 0.3984 5.6802 -0.1149 H 0 0 0 0 0 0 0.4241 3.8595 -2.9659 H 0 0 0 0 0 0 -0.9282 3.5729 -1.8876 H 0 0 0 0 0 0 4.0724 2.8392 -0.6267 H 0 0 0 0 0 0 5.7296 3.2553 1.1730 H 0 0 0 0 0 0 4.0320 0.0546 3.5001 H 0 0 0 0 0 0 2.3614 -0.3714 1.7070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01282759 > 7.77318 > 8.87481e-05 > 1 > ZINC01282759-1502 $$$$ ZINC01283369 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -12.8133 4.4638 -1.1179 C 0 0 0 0 0 0 -11.4038 4.9978 -1.2676 C 0 0 0 0 0 0 -11.0251 5.6760 -2.4443 C 0 0 0 0 0 0 -9.7132 6.1692 -2.5836 C 0 0 0 0 0 0 -8.7743 5.9895 -1.5498 C 0 0 0 0 0 0 -9.1498 5.3052 -0.3745 C 0 0 0 0 0 0 -10.4619 4.8114 -0.2349 C 0 0 0 0 0 0 -7.1394 6.6253 -1.7657 S 0 0 0 0 0 0 -6.3524 6.7114 -0.1326 C 0 0 0 0 0 0 -5.0113 7.4117 -0.1897 C 0 0 0 0 0 0 -4.9125 8.7556 -0.3064 C 0 0 0 0 0 0 -3.6015 9.3909 -0.3482 C 0 0 0 0 0 0 -3.4153 10.6007 -0.4512 O 0 0 0 0 0 0 -2.5576 8.5415 -0.2580 N 0 0 0 0 0 0 -1.6554 8.9831 -0.2898 H 0 0 0 0 0 0 -2.6854 7.1513 -0.1228 C 0 0 0 0 0 0 -3.8649 6.6156 -0.0835 N 0 0 0 0 0 0 -1.4567 6.4974 -0.0413 N 0 0 0 0 0 0 -1.0822 5.1779 0.1073 C 0 0 0 0 0 0 -1.9947 4.2298 0.2606 N 0 0 0 0 0 0 -1.5647 2.9682 0.3959 C 0 0 0 0 0 0 -0.1909 2.6567 0.3857 C 0 0 0 0 0 0 0.2952 1.3383 0.5279 C 0 0 0 0 0 0 1.6807 1.1007 0.5090 C 0 0 0 0 0 0 2.5751 2.1735 0.3489 C 0 0 0 0 0 0 2.0894 3.4900 0.2065 C 0 0 0 0 0 0 0.6963 3.7475 0.2228 C 0 0 0 0 0 0 0.2283 5.0055 0.0863 N 0 0 0 0 0 0 3.0764 4.6329 0.0338 C 0 0 0 0 0 0 -2.6480 1.9186 0.5581 C 0 0 0 0 0 0 -12.8730 3.4465 -1.5052 H 0 0 0 0 0 0 -13.1165 4.4517 -0.0706 H 0 0 0 0 0 0 -13.5245 5.0827 -1.6658 H 0 0 0 0 0 0 -11.7355 5.8209 -3.2452 H 0 0 0 0 0 0 -9.4246 6.6886 -3.4856 H 0 0 0 0 0 0 -8.4437 5.1449 0.4246 H 0 0 0 0 0 0 -10.7394 4.2870 0.6679 H 0 0 0 0 0 0 -6.2178 5.7013 0.2560 H 0 0 0 0 0 0 -7.0078 7.2424 0.5585 H 0 0 0 0 0 0 -5.8004 9.3652 -0.3829 H 0 0 0 0 0 0 -0.6110 7.0287 -0.1219 H 0 0 0 0 0 0 -0.3792 0.5039 0.6515 H 0 0 0 0 0 0 2.0607 0.0933 0.6171 H 0 0 0 0 0 0 3.6380 1.9801 0.3354 H 0 0 0 0 0 0 2.8954 5.1447 -0.9119 H 0 0 0 0 0 0 2.9559 5.3574 0.8399 H 0 0 0 0 0 0 4.1088 4.2840 0.0405 H 0 0 0 0 0 0 -2.5923 1.1874 -0.2480 H 0 0 0 0 0 0 -2.5377 1.4022 1.5113 H 0 0 0 0 0 0 -3.6411 2.3697 0.5330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01283369 > -106.068 > 4.36583e-05 > 1 > ZINC01283369-1503 $$$$ ZINC01284956 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.7234 2.4562 0.8120 C 0 0 0 0 0 0 6.6939 1.4908 0.6446 O 0 0 0 0 0 0 7.0490 0.1559 0.5951 C 0 0 0 0 0 0 8.3828 -0.3110 0.6782 C 0 0 0 0 0 0 8.6687 -1.6955 0.6152 C 0 0 0 0 0 0 7.6201 -2.6272 0.4676 C 0 0 0 0 0 0 6.2865 -2.1604 0.3835 C 0 0 0 0 0 0 6.0002 -0.7762 0.4500 C 0 0 0 0 0 0 4.6948 -0.2210 0.3734 N 0 0 0 0 0 0 3.4938 -0.8076 0.2559 C 0 0 0 0 0 0 3.2921 -2.0203 0.2914 O 0 0 0 0 0 0 2.3410 0.1525 0.1716 C 0 0 0 0 0 0 1.0986 -0.1921 0.7486 C 0 0 0 0 0 0 0.0033 0.6904 0.6692 C 0 0 0 0 0 0 0.1390 1.9223 0.0017 C 0 0 0 0 0 0 1.3676 2.2682 -0.5922 C 0 0 0 0 0 0 2.4635 1.3860 -0.5126 C 0 0 0 0 0 0 7.9756 -3.9615 0.4128 O 0 0 0 0 0 0 6.9436 -4.9298 0.2805 C 0 0 0 0 0 0 9.9745 -2.2502 0.6913 N 0 0 0 0 0 0 11.1753 -1.6667 0.8184 C 0 0 0 0 0 0 11.3726 -0.4556 0.8976 O 0 0 0 0 0 0 12.3111 -2.6062 0.8598 C 0 0 0 0 0 0 13.6564 -2.3674 0.9809 C 0 0 0 0 0 0 14.3053 -3.6349 0.9656 C 0 0 0 0 0 0 13.2942 -4.5387 0.8360 C 0 0 0 0 0 0 12.0738 -3.9508 0.7690 O 0 0 0 0 0 0 13.5251 -6.4240 0.7539 Br 0 0 0 0 0 0 8.4298 2.4352 -0.0191 H 0 0 0 0 0 0 7.2819 3.4522 0.8424 H 0 0 0 0 0 0 8.2625 2.3073 1.7488 H 0 0 0 0 0 0 9.1865 0.3957 0.7899 H 0 0 0 0 0 0 5.4831 -2.8670 0.2663 H 0 0 0 0 0 0 4.6780 0.7868 0.4154 H 0 0 0 0 0 0 0.9866 -1.1404 1.2565 H 0 0 0 0 0 0 -0.9416 0.4188 1.1175 H 0 0 0 0 0 0 -0.7021 2.5977 -0.0617 H 0 0 0 0 0 0 1.4668 3.2085 -1.1153 H 0 0 0 0 0 0 3.3914 1.6623 -0.9927 H 0 0 0 0 0 0 7.3850 -5.9262 0.2620 H 0 0 0 0 0 0 6.2506 -4.8931 1.1223 H 0 0 0 0 0 0 6.3896 -4.7986 -0.6500 H 0 0 0 0 0 0 9.9961 -3.2594 0.6370 H 0 0 0 0 0 0 14.1066 -1.3888 1.0693 H 0 0 0 0 0 0 15.3598 -3.8568 1.0386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END > ZINC01284956 > -1.62133 > 0.000100612 > 1 > ZINC01284956-1504 $$$$ ZINC01287019 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1733 10.2771 -4.2707 C 0 0 0 0 0 0 -3.6163 10.7313 -2.8732 C 0 0 0 0 0 0 -4.3284 9.5851 -2.1348 C 0 0 0 0 0 0 -2.4155 11.3104 -2.0897 C 0 0 0 0 0 0 -2.7440 11.7933 -0.7594 N 0 0 0 0 0 0 -2.5732 11.0508 0.4168 C 0 0 0 0 0 0 -2.8905 11.5849 1.6324 C 0 0 0 0 0 0 -3.4383 12.9297 1.7517 C 0 0 0 0 0 0 -3.7453 13.4878 2.8015 O 0 0 0 0 0 0 -3.6065 13.5982 0.5493 N 0 0 0 0 0 0 -3.9927 14.5275 0.5894 H 0 0 0 0 0 0 -3.2916 13.0976 -0.7007 C 0 0 0 0 0 0 -3.4936 13.7962 -1.6919 O 0 0 0 0 0 0 -2.0486 9.7516 0.2891 N 0 0 0 0 0 0 -2.2098 8.6727 1.0744 C 0 0 0 0 0 0 -2.8651 8.6584 2.1124 O 0 0 0 0 0 0 -1.5414 7.3853 0.5956 C 0 0 0 0 0 0 -0.9056 7.4514 -1.1150 S 0 0 0 0 0 0 -0.2486 5.8526 -1.4469 C 0 0 0 0 0 0 0.2421 5.5418 -2.7226 C 0 0 0 0 0 0 0.7581 4.2525 -2.9381 C 0 0 0 0 0 0 0.7578 3.3391 -1.8656 C 0 0 0 0 0 0 1.2668 2.0355 -2.0419 C 0 0 0 0 0 0 1.2624 1.1294 -0.9648 C 0 0 0 0 0 0 0.7504 1.5265 0.2842 C 0 0 0 0 0 0 0.2439 2.8299 0.4528 C 0 0 0 0 0 0 0.2375 3.7543 -0.6097 C 0 0 0 0 0 0 -0.2553 4.9947 -0.4128 N 0 0 0 0 0 0 -2.4446 9.4677 -4.2148 H 0 0 0 0 0 0 -4.0214 9.9214 -4.8568 H 0 0 0 0 0 0 -2.7176 11.0988 -4.8244 H 0 0 0 0 0 0 -4.3456 11.5313 -3.0124 H 0 0 0 0 0 0 -5.1726 9.2118 -2.7153 H 0 0 0 0 0 0 -3.6571 8.7454 -1.9552 H 0 0 0 0 0 0 -4.7248 9.9109 -1.1728 H 0 0 0 0 0 0 -1.9548 12.1430 -2.6268 H 0 0 0 0 0 0 -1.6153 10.5799 -1.9871 H 0 0 0 0 0 0 -2.7426 11.0494 2.5573 H 0 0 0 0 0 0 -1.5650 9.5536 -0.5747 H 0 0 0 0 0 0 -2.2632 6.5713 0.6710 H 0 0 0 0 0 0 -0.7212 7.1456 1.2727 H 0 0 0 0 0 0 0.2205 6.2768 -3.5141 H 0 0 0 0 0 0 1.1452 3.9726 -3.9065 H 0 0 0 0 0 0 1.6609 1.7253 -2.9987 H 0 0 0 0 0 0 1.6517 0.1282 -1.0955 H 0 0 0 0 0 0 0.7455 0.8326 1.1131 H 0 0 0 0 0 0 -0.1495 3.1362 1.4097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC01287019 > -72.0637 > 8.31158e-05 > 1 > ZINC01287019-1505 $$$$ ZINC01287031 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9832 -1.1597 -0.7995 C 0 0 0 0 0 0 3.9334 -0.2059 -1.3246 C 0 0 0 0 0 0 2.7791 -0.6688 -1.9721 C 0 0 0 0 0 0 1.8805 0.3111 -2.4187 C 0 0 0 0 0 0 2.1178 1.6183 -2.2382 N 0 0 0 0 0 0 3.2404 1.9341 -1.6118 C 0 0 0 0 0 0 4.1647 1.1036 -1.1467 N 0 0 0 0 0 0 3.5164 3.6758 -1.3993 S 0 0 0 0 0 0 4.9957 3.6767 -0.3315 C 0 0 0 0 0 0 5.4454 5.0640 0.1160 C 0 0 0 0 0 0 6.3537 5.1668 0.9359 O 0 0 0 0 0 0 4.7838 6.1091 -0.4103 N 0 0 0 0 0 0 4.9496 7.4808 -0.1480 C 0 0 0 0 0 0 6.1838 8.0055 0.1048 C 0 0 0 0 0 0 6.3638 9.4232 0.3879 C 0 0 0 0 0 0 7.4350 9.9770 0.6192 O 0 0 0 0 0 0 5.1959 10.1697 0.3788 N 0 0 0 0 0 0 5.2748 11.1530 0.5828 H 0 0 0 0 0 0 3.9285 9.6791 0.1189 C 0 0 0 0 0 0 2.9748 10.4545 0.1323 O 0 0 0 0 0 0 3.8127 8.2985 -0.1734 N 0 0 0 0 0 0 2.4549 7.8142 -0.3456 C 0 0 0 0 0 0 1.6371 7.7068 0.9349 C 0 0 0 0 0 0 2.2084 7.1746 2.1122 C 0 0 0 0 0 0 1.4403 7.0680 3.2877 C 0 0 0 0 0 0 0.0969 7.4896 3.2924 C 0 0 0 0 0 0 -0.4781 8.0172 2.1203 C 0 0 0 0 0 0 0.2895 8.1235 0.9442 C 0 0 0 0 0 0 0.6002 -0.0551 -3.1357 C 0 0 0 0 0 0 5.7066 -1.3875 -1.5821 H 0 0 0 0 0 0 5.5170 -0.7227 0.0450 H 0 0 0 0 0 0 4.5270 -2.0916 -0.4662 H 0 0 0 0 0 0 2.5925 -1.7228 -2.1206 H 0 0 0 0 0 0 4.7919 3.0795 0.5579 H 0 0 0 0 0 0 5.8206 3.1964 -0.8585 H 0 0 0 0 0 0 4.0021 5.8478 -0.9947 H 0 0 0 0 0 0 7.0763 7.3975 0.1006 H 0 0 0 0 0 0 1.9790 8.4899 -1.0600 H 0 0 0 0 0 0 2.4914 6.8485 -0.8445 H 0 0 0 0 0 0 3.2375 6.8462 2.1222 H 0 0 0 0 0 0 1.8829 6.6636 4.1865 H 0 0 0 0 0 0 -0.4916 7.4100 4.1948 H 0 0 0 0 0 0 -1.5080 8.3434 2.1236 H 0 0 0 0 0 0 -0.1592 8.5342 0.0512 H 0 0 0 0 0 0 0.7793 -0.1259 -4.2082 H 0 0 0 0 0 0 0.2185 -1.0128 -2.7827 H 0 0 0 0 0 0 -0.1681 0.6998 -2.9650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01287031 > -146.738 > 8.28237e-05 > 1 > ZINC01287031-1506 $$$$ ZINC01287037 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4369 -0.1467 -2.3795 C 0 0 0 0 0 0 0.7779 0.1290 -1.5180 C 0 0 0 0 0 0 2.0611 0.1905 -2.0990 C 0 0 0 0 0 0 3.1893 0.4565 -1.2988 C 0 0 0 0 0 0 3.0354 0.6711 0.0873 C 0 0 0 0 0 0 1.7556 0.5986 0.6688 C 0 0 0 0 0 0 0.6289 0.3292 -0.1308 C 0 0 0 0 0 0 4.4153 1.0574 1.1224 S 0 0 0 0 0 0 5.7521 1.7555 0.0910 C 0 0 0 0 0 0 5.4469 3.1090 -0.5599 C 0 0 0 0 0 0 6.2475 3.5795 -1.3632 O 0 0 0 0 0 0 4.2929 3.7078 -0.2189 N 0 0 0 0 0 0 3.8189 4.9723 -0.6137 C 0 0 0 0 0 0 4.6724 6.0286 -0.7470 C 0 0 0 0 0 0 4.1841 7.3643 -1.0651 C 0 0 0 0 0 0 4.8802 8.3651 -1.2104 O 0 0 0 0 0 0 2.8069 7.4646 -1.1908 N 0 0 0 0 0 0 2.4276 8.3750 -1.3963 H 0 0 0 0 0 0 1.9070 6.4227 -1.0498 C 0 0 0 0 0 0 0.7060 6.6482 -1.1817 O 0 0 0 0 0 0 2.4399 5.1394 -0.7823 N 0 0 0 0 0 0 1.4693 4.0691 -0.6706 C 0 0 0 0 0 0 0.7414 3.9708 0.6643 C 0 0 0 0 0 0 1.3733 4.3323 1.8758 C 0 0 0 0 0 0 0.6895 4.1990 3.0996 C 0 0 0 0 0 0 -0.6278 3.7030 3.1214 C 0 0 0 0 0 0 -1.2620 3.3413 1.9179 C 0 0 0 0 0 0 -0.5785 3.4744 0.6940 C 0 0 0 0 0 0 -0.1694 -0.7378 -3.2559 H 0 0 0 0 0 0 -1.1923 -0.6998 -1.8204 H 0 0 0 0 0 0 -0.8785 0.7906 -2.7187 H 0 0 0 0 0 0 2.1866 0.0333 -3.1609 H 0 0 0 0 0 0 4.1604 0.4930 -1.7667 H 0 0 0 0 0 0 1.6308 0.7668 1.7291 H 0 0 0 0 0 0 -0.3490 0.2888 0.3274 H 0 0 0 0 0 0 6.6295 1.8863 0.7247 H 0 0 0 0 0 0 6.0408 1.0393 -0.6777 H 0 0 0 0 0 0 3.6817 3.1579 0.3704 H 0 0 0 0 0 0 5.7370 5.9258 -0.5960 H 0 0 0 0 0 0 0.7595 4.2010 -1.4904 H 0 0 0 0 0 0 1.9801 3.1367 -0.8983 H 0 0 0 0 0 0 2.3827 4.7149 1.8801 H 0 0 0 0 0 0 1.1753 4.4795 4.0231 H 0 0 0 0 0 0 -1.1528 3.6035 4.0605 H 0 0 0 0 0 0 -2.2740 2.9635 1.9329 H 0 0 0 0 0 0 -1.0712 3.1912 -0.2250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01287037 > -28.2362 > 7.81414e-05 > 1 > ZINC01287037-1507 $$$$ ZINC01287058 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.7084 2.1648 1.8354 C 0 0 0 0 0 0 4.3795 1.4386 1.8706 C 0 0 0 0 0 0 3.1820 2.1622 2.0460 C 0 0 0 0 0 0 1.9474 1.4859 2.0766 C 0 0 0 0 0 0 1.9029 0.0871 1.9251 C 0 0 0 0 0 0 3.0993 -0.6400 1.7552 C 0 0 0 0 0 0 4.3346 0.0364 1.7258 C 0 0 0 0 0 0 0.3347 -0.7222 1.9573 S 0 0 0 0 0 0 0.5113 -2.3141 1.0780 C 0 0 0 0 0 0 -0.8096 -2.9118 0.5862 C 0 0 0 0 0 0 -0.8018 -3.9909 0.0011 O 0 0 0 0 0 0 -1.9074 -2.1680 0.7991 N 0 0 0 0 0 0 -3.2332 -2.3804 0.3830 C 0 0 0 0 0 0 -3.7481 -3.6329 0.2192 C 0 0 0 0 0 0 -5.1213 -3.8333 -0.2267 C 0 0 0 0 0 0 -5.6696 -4.9196 -0.3904 O 0 0 0 0 0 0 -5.8290 -2.6666 -0.4759 N 0 0 0 0 0 0 -6.7766 -2.7649 -0.8032 H 0 0 0 0 0 0 -5.3423 -1.3805 -0.3228 C 0 0 0 0 0 0 -6.0667 -0.4278 -0.6021 O 0 0 0 0 0 0 -4.0159 -1.2444 0.1504 N 0 0 0 0 0 0 -3.5219 0.1105 0.2997 C 0 0 0 0 0 0 -2.8088 0.6179 -0.9645 C 0 0 0 0 0 0 -2.1364 1.9565 -0.7344 C 0 0 0 0 0 0 -2.9056 3.1385 -0.7126 C 0 0 0 0 0 0 -2.2828 4.3829 -0.4951 C 0 0 0 0 0 0 -0.8895 4.4500 -0.3008 C 0 0 0 0 0 0 -0.1188 3.2716 -0.3230 C 0 0 0 0 0 0 -0.7409 2.0264 -0.5370 C 0 0 0 0 0 0 6.5091 1.5319 2.2192 H 0 0 0 0 0 0 5.9553 2.4487 0.8121 H 0 0 0 0 0 0 5.6752 3.0688 2.4443 H 0 0 0 0 0 0 3.2037 3.2366 2.1590 H 0 0 0 0 0 0 1.0315 2.0432 2.2120 H 0 0 0 0 0 0 3.0874 -1.7140 1.6531 H 0 0 0 0 0 0 5.2473 -0.5267 1.5936 H 0 0 0 0 0 0 1.1499 -2.1683 0.2063 H 0 0 0 0 0 0 1.0095 -3.0343 1.7273 H 0 0 0 0 0 0 -1.7142 -1.2776 1.2373 H 0 0 0 0 0 0 -3.1717 -4.5232 0.4201 H 0 0 0 0 0 0 -4.3526 0.7574 0.5888 H 0 0 0 0 0 0 -2.8576 0.1096 1.1630 H 0 0 0 0 0 0 -2.0614 -0.1039 -1.2965 H 0 0 0 0 0 0 -3.5222 0.7160 -1.7842 H 0 0 0 0 0 0 -3.9753 3.0937 -0.8621 H 0 0 0 0 0 0 -2.8748 5.2866 -0.4795 H 0 0 0 0 0 0 -0.4124 5.4054 -0.1369 H 0 0 0 0 0 0 0.9506 3.3217 -0.1770 H 0 0 0 0 0 0 -0.1395 1.1287 -0.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01287058 > -27.0152 > 7.99588e-05 > 1 > ZINC01287058-1508 $$$$ ZINC01287234 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2616 -1.6026 1.8138 C 0 0 0 0 0 0 0.1634 -1.6950 2.7086 O 0 0 0 0 0 0 -0.9125 -0.8527 2.5197 C 0 0 0 0 0 0 -0.9860 0.1098 1.4818 C 0 0 0 0 0 0 -2.1179 0.9370 1.3503 C 0 0 0 0 0 0 -3.1965 0.8188 2.2514 C 0 0 0 0 0 0 -3.1282 -0.1359 3.2840 C 0 0 0 0 0 0 -1.9973 -0.9644 3.4183 C 0 0 0 0 0 0 -1.9535 -2.1226 4.6997 Cl 0 0 0 0 0 0 -4.2883 1.5973 2.1465 N 0 0 0 0 0 0 -4.5796 2.6324 1.1703 C 0 0 0 0 0 0 -5.9499 3.2669 1.4094 C 0 0 0 0 0 0 -6.6616 2.8440 2.3211 O 0 0 0 0 0 0 -6.2733 4.2835 0.5987 N 0 0 0 0 0 0 -7.4647 5.0303 0.5548 C 0 0 0 0 0 0 -8.6741 4.4668 0.8391 C 0 0 0 0 0 0 -9.9095 5.2306 0.7246 C 0 0 0 0 0 0 -11.0373 4.8092 0.9646 O 0 0 0 0 0 0 -9.7466 6.5382 0.2920 N 0 0 0 0 0 0 -10.5805 7.0950 0.1927 H 0 0 0 0 0 0 -8.5408 7.1417 -0.0204 C 0 0 0 0 0 0 -8.5459 8.3073 -0.4084 O 0 0 0 0 0 0 -7.3689 6.3619 0.1359 N 0 0 0 0 0 0 -6.0935 7.0079 -0.1228 C 0 0 0 0 0 0 -5.3135 6.4285 -1.2954 C 0 0 0 0 0 0 -3.9178 6.2542 -1.1852 C 0 0 0 0 0 0 -3.1883 5.6876 -2.2483 C 0 0 0 0 0 0 -3.8504 5.2971 -3.4279 C 0 0 0 0 0 0 -5.2417 5.4782 -3.5464 C 0 0 0 0 0 0 -5.9719 6.0444 -2.4838 C 0 0 0 0 0 0 1.7252 -0.6159 1.8515 H 0 0 0 0 0 0 2.0189 -2.3327 2.0993 H 0 0 0 0 0 0 0.9611 -1.8240 0.7889 H 0 0 0 0 0 0 -0.1855 0.2348 0.7701 H 0 0 0 0 0 0 -2.1444 1.6601 0.5491 H 0 0 0 0 0 0 -3.9415 -0.2448 3.9859 H 0 0 0 0 0 0 -5.0588 1.4788 2.8005 H 0 0 0 0 0 0 -3.8121 3.4062 1.2212 H 0 0 0 0 0 0 -4.5574 2.2041 0.1670 H 0 0 0 0 0 0 -5.5615 4.5815 -0.0542 H 0 0 0 0 0 0 -8.7706 3.4331 1.1367 H 0 0 0 0 0 0 -6.2288 8.0796 -0.2701 H 0 0 0 0 0 0 -5.5368 6.8995 0.8094 H 0 0 0 0 0 0 -3.3985 6.5548 -0.2860 H 0 0 0 0 0 0 -2.1188 5.5580 -2.1624 H 0 0 0 0 0 0 -3.2904 4.8670 -4.2460 H 0 0 0 0 0 0 -5.7490 5.1872 -4.4552 H 0 0 0 0 0 0 -7.0389 6.1842 -2.5872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01287234 > -24.9021 > 0.000130638 > 1 > ZINC01287234-1509 $$$$ ZINC01287236 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.0013 3.3004 0.0728 C 0 0 0 0 0 0 3.6900 4.0441 0.2698 C 0 0 0 0 0 0 3.7106 5.4421 0.4629 C 0 0 0 0 0 0 2.5106 6.1534 0.6471 C 0 0 0 0 0 0 1.2814 5.4705 0.6392 C 0 0 0 0 0 0 1.2521 4.0764 0.4474 C 0 0 0 0 0 0 2.4529 3.3558 0.2621 C 0 0 0 0 0 0 2.4360 2.0243 0.0783 N 0 0 0 0 0 0 1.3046 1.1166 0.0221 C 0 0 0 0 0 0 1.7517 -0.3257 -0.2167 C 0 0 0 0 0 0 2.9489 -0.5711 -0.3719 O 0 0 0 0 0 0 0.7788 -1.2469 -0.2146 N 0 0 0 0 0 0 0.8771 -2.6322 -0.4382 C 0 0 0 0 0 0 1.7928 -3.1545 -1.3041 C 0 0 0 0 0 0 1.8426 -4.5841 -1.5800 C 0 0 0 0 0 0 2.6335 -5.1408 -2.3361 O 0 0 0 0 0 0 0.8863 -5.3380 -0.9160 N 0 0 0 0 0 0 0.8844 -6.3307 -1.0889 H 0 0 0 0 0 0 -0.0680 -4.8452 -0.0429 C 0 0 0 0 0 0 -0.8665 -5.6292 0.4641 O 0 0 0 0 0 0 -0.0527 -3.4520 0.2109 N 0 0 0 0 0 0 -1.0061 -2.9354 1.1777 C 0 0 0 0 0 0 -2.0349 -1.9713 0.6022 C 0 0 0 0 0 0 -2.3804 -0.8090 1.3234 C 0 0 0 0 0 0 -3.3035 0.1093 0.7871 C 0 0 0 0 0 0 -3.8888 -0.1329 -0.4704 C 0 0 0 0 0 0 -3.5546 -1.2965 -1.1893 C 0 0 0 0 0 0 -2.6313 -2.2150 -0.6540 C 0 0 0 0 0 0 2.5467 7.8612 0.8823 Cl 0 0 0 0 0 0 5.0107 2.7974 -0.8947 H 0 0 0 0 0 0 5.8552 3.9771 0.1077 H 0 0 0 0 0 0 5.1342 2.5515 0.8542 H 0 0 0 0 0 0 4.6473 5.9794 0.4710 H 0 0 0 0 0 0 0.3612 6.0175 0.7801 H 0 0 0 0 0 0 0.2980 3.5724 0.4442 H 0 0 0 0 0 0 3.3145 1.5348 -0.0661 H 0 0 0 0 0 0 0.6341 1.4194 -0.7835 H 0 0 0 0 0 0 0.7487 1.1705 0.9593 H 0 0 0 0 0 0 -0.1511 -0.9170 0.0054 H 0 0 0 0 0 0 2.4996 -2.5345 -1.8354 H 0 0 0 0 0 0 -1.5180 -3.7525 1.6866 H 0 0 0 0 0 0 -0.3916 -2.4461 1.9351 H 0 0 0 0 0 0 -1.9406 -0.6150 2.2917 H 0 0 0 0 0 0 -3.5682 0.9979 1.3426 H 0 0 0 0 0 0 -4.6008 0.5693 -0.8802 H 0 0 0 0 0 0 -4.0104 -1.4872 -2.1505 H 0 0 0 0 0 0 -2.3853 -3.1078 -1.2117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01287236 > -40.2627 > 9.71662e-05 > 1 > ZINC01287236-1510 $$$$ ZINC01289253 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5942 0.9561 -1.2116 C 0 0 0 0 0 0 4.1808 2.3318 -0.6267 C 0 0 0 0 0 0 4.6162 3.3905 -1.6694 C 0 0 0 0 0 0 5.0042 2.5107 0.6726 C 0 0 0 0 0 0 2.7122 2.4654 -0.3332 N 0 0 0 0 0 0 1.7398 1.5185 -0.5311 C 0 0 0 0 0 0 1.8279 0.3759 -0.9804 O 0 0 0 0 0 0 0.4509 2.1071 -0.0953 C 0 0 0 0 0 0 -0.8409 1.5581 -0.0862 C 0 0 0 0 0 0 -1.8866 2.3810 0.3991 C 0 0 0 0 0 0 -1.6313 3.7104 0.8562 C 0 0 0 0 0 0 -0.3044 4.2185 0.8294 C 0 0 0 0 0 0 0.7062 3.3733 0.3412 C 0 0 0 0 0 0 2.1612 3.6061 0.1885 C 0 0 0 0 0 0 2.7128 4.6633 0.4945 O 0 0 0 0 0 0 -2.7235 4.5875 1.3693 C 0 0 0 0 0 0 -2.5324 5.7054 1.8464 O 0 0 0 0 0 0 -3.9409 4.0347 1.2427 O 0 0 0 0 0 0 -5.0853 4.7449 1.7105 C 0 0 0 0 0 0 -6.3577 3.9528 1.3986 C 0 0 0 0 0 0 -7.4041 4.2566 1.9648 O 0 0 0 0 0 0 -6.2421 2.9704 0.4862 N 0 0 0 0 0 0 -7.2187 2.0676 -0.0189 C 0 0 0 0 0 0 -6.8759 1.3332 -1.1753 C 0 0 0 0 0 0 -7.7813 0.4089 -1.7317 C 0 0 0 0 0 0 -9.0380 0.2054 -1.1316 C 0 0 0 0 0 0 -9.3872 0.9240 0.0265 C 0 0 0 0 0 0 -8.4830 1.8493 0.5836 C 0 0 0 0 0 0 -10.9237 0.6645 0.7661 Cl 0 0 0 0 0 0 4.1012 0.7492 -2.1627 H 0 0 0 0 0 0 5.6670 0.9111 -1.4046 H 0 0 0 0 0 0 4.3694 0.1352 -0.5288 H 0 0 0 0 0 0 4.5077 4.4121 -1.3046 H 0 0 0 0 0 0 5.6668 3.2734 -1.9387 H 0 0 0 0 0 0 4.0367 3.3064 -2.5897 H 0 0 0 0 0 0 4.7034 1.7939 1.4378 H 0 0 0 0 0 0 6.0693 2.3599 0.4912 H 0 0 0 0 0 0 4.9070 3.5087 1.1004 H 0 0 0 0 0 0 -1.0194 0.5493 -0.4326 H 0 0 0 0 0 0 -2.8864 1.9726 0.4224 H 0 0 0 0 0 0 -0.0681 5.2184 1.1695 H 0 0 0 0 0 0 -5.0190 4.9050 2.7883 H 0 0 0 0 0 0 -5.1584 5.7229 1.2313 H 0 0 0 0 0 0 -5.3155 2.8950 0.0954 H 0 0 0 0 0 0 -5.9166 1.4748 -1.6523 H 0 0 0 0 0 0 -7.5129 -0.1450 -2.6196 H 0 0 0 0 0 0 -9.7352 -0.5031 -1.5551 H 0 0 0 0 0 0 -8.7851 2.3717 1.4783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC01289253 > 51.4388 > 7.16311e-05 > 1 > ZINC01289253-1511 $$$$ ZINC01289557 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5052 12.6524 2.5515 C 0 0 0 0 0 0 -0.4770 12.9196 1.5602 O 0 0 0 0 0 0 -0.9172 14.2207 1.4072 C 0 0 0 0 0 0 -0.4099 15.3199 2.1435 C 0 0 0 0 0 0 -0.9140 16.6162 1.9262 C 0 0 0 0 0 0 -1.9275 16.8286 0.9743 C 0 0 0 0 0 0 -2.4393 15.7454 0.2366 C 0 0 0 0 0 0 -1.9344 14.4411 0.4510 C 0 0 0 0 0 0 -2.3826 13.2853 -0.2357 N 0 0 0 0 0 0 -3.2896 13.1256 -1.2129 C 0 0 0 0 0 0 -3.9525 14.0311 -1.7136 O 0 0 0 0 0 0 -3.4892 11.6865 -1.6930 C 0 0 0 0 0 0 -2.2418 10.9972 -1.6292 O 0 0 0 0 0 0 -2.2056 9.6714 -1.4627 C 0 0 0 0 0 0 -3.1885 8.9414 -1.3584 O 0 0 0 0 0 0 -0.7667 9.1359 -1.3996 C 0 0 1 0 0 0 -0.2949 9.3797 -2.3516 H 0 0 0 0 0 0 0.0166 9.7705 -0.2423 C 0 0 0 0 0 0 0.1460 8.6450 0.7657 C 0 0 0 0 0 0 0.6145 8.8532 1.8833 O 0 0 0 0 0 0 -0.2941 7.4719 0.2676 N 0 0 0 0 0 0 -0.6557 7.6195 -1.1401 C 0 0 0 0 0 0 -0.3282 6.1995 0.9304 C 0 0 0 0 0 0 -0.4005 6.0886 2.3427 C 0 0 0 0 0 0 -0.4460 4.8263 2.9659 C 0 0 0 0 0 0 -0.4264 3.6545 2.1901 C 0 0 0 0 0 0 -0.3648 3.7464 0.7888 C 0 0 0 0 0 0 -0.3194 5.0076 0.1634 C 0 0 0 0 0 0 -0.4878 1.9502 3.0321 Br 0 0 0 0 0 0 1.4383 13.1757 2.3392 H 0 0 0 0 0 0 0.1535 12.9279 3.5466 H 0 0 0 0 0 0 0.7235 11.5846 2.5648 H 0 0 0 0 0 0 0.3673 15.1960 2.8816 H 0 0 0 0 0 0 -0.5226 17.4497 2.4916 H 0 0 0 0 0 0 -2.3155 17.8232 0.8078 H 0 0 0 0 0 0 -3.2176 15.9416 -0.4849 H 0 0 0 0 0 0 -1.9111 12.4403 0.0505 H 0 0 0 0 0 0 -3.8613 11.6818 -2.7184 H 0 0 0 0 0 0 -4.2530 11.2297 -1.0604 H 0 0 0 0 0 0 -0.4753 10.6263 0.2199 H 0 0 0 0 0 0 1.0102 10.0839 -0.5617 H 0 0 0 0 0 0 0.1370 7.1982 -1.7594 H 0 0 0 0 0 0 -1.5708 7.0710 -1.3686 H 0 0 0 0 0 0 -0.4333 6.9636 2.9747 H 0 0 0 0 0 0 -0.4992 4.7562 4.0423 H 0 0 0 0 0 0 -0.3526 2.8447 0.1945 H 0 0 0 0 0 0 -0.2694 5.0362 -0.9145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01289557 > 16_S_14_22_18_17 > -5.75956 > 0.000118988 > 1 > 16_S_14_22_18_17 > 16_S_14_22_18_17 > ZINC01289557-1512 $$$$ ZINC01290527 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.5105 5.8660 0.1949 C 0 0 0 0 0 0 5.5015 4.8332 0.7349 C 0 0 0 0 0 0 5.6008 3.7770 -0.2087 O 0 0 0 0 0 0 6.4876 2.7482 0.0451 C 0 0 0 0 0 0 7.2872 2.6606 1.2118 C 0 0 0 0 0 0 8.1704 1.5792 1.3908 C 0 0 0 0 0 0 8.2639 0.5758 0.4101 C 0 0 0 0 0 0 7.4727 0.6498 -0.7509 C 0 0 0 0 0 0 6.5831 1.7350 -0.9353 C 0 0 0 0 0 0 5.7343 1.8939 -2.0602 N 0 0 0 0 0 0 5.5776 1.1425 -3.1607 C 0 0 0 0 0 0 6.2173 0.1280 -3.4238 O 0 0 0 0 0 0 4.4954 1.6210 -4.1283 C 0 0 0 0 0 0 2.9315 2.0468 -3.2956 S 0 0 0 0 0 0 2.3046 0.3747 -2.9142 C 0 0 0 0 0 0 1.1380 0.3568 -1.9257 C 0 0 0 0 0 0 0.2489 -0.4803 -2.0580 O 0 0 0 0 0 0 1.1913 1.2667 -0.9401 N 0 0 0 0 0 0 0.3138 1.4796 0.1574 C 0 0 0 0 0 0 -1.0144 0.9897 0.2078 C 0 0 0 0 0 0 -1.8287 1.2560 1.3258 C 0 0 0 0 0 0 -1.3297 2.0171 2.3993 C 0 0 0 0 0 0 -0.0143 2.5157 2.3515 C 0 0 0 0 0 0 0.8035 2.2518 1.2358 C 0 0 0 0 0 0 2.4147 2.8795 1.2058 Cl 0 0 0 0 0 0 3.5273 5.4218 0.0393 H 0 0 0 0 0 0 4.3955 6.6970 0.8908 H 0 0 0 0 0 0 4.8496 6.2712 -0.7585 H 0 0 0 0 0 0 5.1517 4.4522 1.6958 H 0 0 0 0 0 0 6.4734 5.3058 0.8855 H 0 0 0 0 0 0 7.2416 3.4098 1.9866 H 0 0 0 0 0 0 8.7772 1.5193 2.2829 H 0 0 0 0 0 0 8.9412 -0.2550 0.5466 H 0 0 0 0 0 0 7.5661 -0.1393 -1.4810 H 0 0 0 0 0 0 5.1316 2.7028 -1.9961 H 0 0 0 0 0 0 4.3110 0.8586 -4.8863 H 0 0 0 0 0 0 4.8694 2.5016 -4.6509 H 0 0 0 0 0 0 3.1045 -0.2320 -2.4888 H 0 0 0 0 0 0 1.9991 -0.1113 -3.8415 H 0 0 0 0 0 0 2.0114 1.8569 -0.9536 H 0 0 0 0 0 0 -1.4338 0.4130 -0.6028 H 0 0 0 0 0 0 -2.8397 0.8753 1.3555 H 0 0 0 0 0 0 -1.9557 2.2203 3.2564 H 0 0 0 0 0 0 0.3710 3.1025 3.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC01290527 > -6.38941 > 0.000114685 > 1 > ZINC01290527-1513 $$$$ ZINC01290802 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4276 3.2849 3.6656 C 0 0 0 0 0 0 -1.8309 2.1064 3.1443 O 0 0 0 0 0 0 -0.9632 2.2339 2.0824 C 0 0 0 0 0 0 -0.3949 1.0492 1.5773 C 0 0 0 0 0 0 0.5024 1.0834 0.4934 C 0 0 0 0 0 0 0.8472 2.3087 -0.1131 C 0 0 0 0 0 0 0.2855 3.5038 0.3956 C 0 0 0 0 0 0 -0.6122 3.4665 1.4802 C 0 0 0 0 0 0 1.7683 2.2582 -1.1946 N 0 0 0 0 0 0 2.1285 3.2065 -2.0771 C 0 0 0 0 0 0 1.6796 4.3490 -2.1014 O 0 0 0 0 0 0 3.1666 2.8013 -3.1286 C 0 0 0 0 0 0 3.8206 1.1006 -2.9592 S 0 0 0 0 0 0 4.9392 1.0302 -4.3994 C 0 0 0 0 0 0 6.1986 1.8893 -4.2669 C 0 0 0 0 0 0 6.6797 2.4066 -5.2709 O 0 0 0 0 0 0 6.6980 2.0160 -3.0293 N 0 0 0 0 0 0 7.8248 2.7510 -2.6131 C 0 0 0 0 0 0 8.1189 2.7735 -1.3144 N 0 0 0 0 0 0 9.2592 3.5376 -1.0210 C 0 0 0 0 0 0 9.8101 4.0890 -2.1562 C 0 0 0 0 0 0 8.9371 3.6794 -3.6084 S 0 0 0 0 0 0 9.7241 3.6653 0.3691 C 0 0 0 0 0 0 11.0049 4.1939 0.6501 C 0 0 0 0 0 0 11.4531 4.3248 1.9795 C 0 0 0 0 0 0 10.6235 3.9294 3.0453 C 0 0 0 0 0 0 9.3459 3.4028 2.7793 C 0 0 0 0 0 0 8.9000 3.2722 1.4493 C 0 0 0 0 0 0 -1.6763 3.9737 4.0542 H 0 0 0 0 0 0 -3.0300 3.7938 2.9118 H 0 0 0 0 0 0 -3.0884 3.0190 4.4905 H 0 0 0 0 0 0 -0.6531 0.1030 2.0296 H 0 0 0 0 0 0 0.9186 0.1546 0.1319 H 0 0 0 0 0 0 0.5295 4.4680 -0.0232 H 0 0 0 0 0 0 -1.0157 4.4032 1.8317 H 0 0 0 0 0 0 2.2147 1.3673 -1.3600 H 0 0 0 0 0 0 2.7109 2.9114 -4.1131 H 0 0 0 0 0 0 3.9902 3.5144 -3.0806 H 0 0 0 0 0 0 5.2515 -0.0035 -4.5497 H 0 0 0 0 0 0 4.3923 1.3246 -5.2961 H 0 0 0 0 0 0 6.1909 1.5474 -2.2951 H 0 0 0 0 0 0 10.6794 4.7224 -2.2292 H 0 0 0 0 0 0 11.6589 4.4979 -0.1526 H 0 0 0 0 0 0 12.4349 4.7280 2.1815 H 0 0 0 0 0 0 10.9662 4.0297 4.0652 H 0 0 0 0 0 0 8.7055 3.0990 3.5947 H 0 0 0 0 0 0 7.9154 2.8693 1.2619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01290802 > -12.7597 > 9.86769e-05 > 1 > ZINC01290802-1514 $$$$ ZINC01291432 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.0748 -12.3645 1.4862 C 0 0 0 0 0 0 -3.4334 -12.0084 0.1423 C 0 0 0 0 0 0 -2.8683 -10.7118 0.2249 O 0 0 0 0 0 0 -2.2465 -10.1909 -0.8512 C 0 0 0 0 0 0 -2.1368 -10.7855 -1.9252 O 0 0 0 0 0 0 -1.7053 -8.8222 -0.6072 C 0 0 0 0 0 0 -1.0262 -8.1517 -1.6500 C 0 0 0 0 0 0 -0.5040 -6.8584 -1.4525 C 0 0 0 0 0 0 -0.6515 -6.2179 -0.2058 C 0 0 0 0 0 0 -1.3314 -6.8762 0.8386 C 0 0 0 0 0 0 -1.8536 -8.1697 0.6409 C 0 0 0 0 0 0 -0.0949 -4.8236 0.0060 C 0 0 0 0 0 0 -1.3617 -3.5985 -0.4306 S 0 0 0 0 0 0 -0.4540 -2.1261 -0.0888 C 0 0 0 0 0 0 0.8060 -2.0568 0.3447 N 0 0 0 0 0 0 1.0958 -0.7015 0.4551 N 0 0 0 0 0 0 -0.0089 -0.0335 0.0905 C 0 0 0 0 0 0 -0.9766 -0.9044 -0.2554 N 0 0 0 0 0 0 -2.2744 -0.6216 -0.7448 N 0 0 0 0 0 0 -0.0856 1.4297 0.0709 C 0 0 0 0 0 0 -1.2636 2.1100 0.4559 C 0 0 0 0 0 0 -1.3161 3.5182 0.4265 C 0 0 0 0 0 0 -0.1918 4.2577 0.0153 C 0 0 0 0 0 0 0.9868 3.5896 -0.3644 C 0 0 0 0 0 0 1.0400 2.1815 -0.3353 C 0 0 0 0 0 0 -0.2439 5.6094 -0.0134 F 0 0 0 0 0 0 -4.5188 -13.3593 1.4522 H 0 0 0 0 0 0 -3.3358 -12.3550 2.2877 H 0 0 0 0 0 0 -4.8615 -11.6554 1.7449 H 0 0 0 0 0 0 -4.1815 -12.0366 -0.6515 H 0 0 0 0 0 0 -2.6591 -12.7346 -0.1098 H 0 0 0 0 0 0 -0.9046 -8.6298 -2.6122 H 0 0 0 0 0 0 0.0071 -6.3592 -2.2631 H 0 0 0 0 0 0 -1.4579 -6.3893 1.7949 H 0 0 0 0 0 0 -2.3702 -8.6514 1.4586 H 0 0 0 0 0 0 0.7935 -4.6771 -0.6100 H 0 0 0 0 0 0 0.2058 -4.6942 1.0466 H 0 0 0 0 0 0 -2.1786 -0.4181 -1.7297 H 0 0 0 0 0 0 -2.8003 -1.4833 -0.6729 H 0 0 0 0 0 0 -2.1305 1.5557 0.7844 H 0 0 0 0 0 0 -2.2167 4.0360 0.7219 H 0 0 0 0 0 0 1.8492 4.1606 -0.6753 H 0 0 0 0 0 0 1.9501 1.6747 -0.6244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01291432 > 26.5334 > 0.000121372 > 1 > ZINC01291432-1515 $$$$ ZINC01292266 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.5552 -0.0956 0.3130 C 0 0 0 0 0 0 -10.4802 -0.0004 1.2364 O 0 0 0 0 0 0 -9.5150 0.9609 1.0237 C 0 0 0 0 0 0 -8.4679 1.0188 1.9558 C 0 0 0 0 0 0 -7.4219 1.9656 1.8370 C 0 0 0 0 0 0 -7.4269 2.8790 0.7467 C 0 0 0 0 0 0 -8.4904 2.8383 -0.2022 C 0 0 0 0 0 0 -9.5209 1.8763 -0.0513 C 0 0 0 0 0 0 -8.5023 3.7613 -1.2316 O 0 0 0 0 0 0 -9.4478 3.6288 -2.2824 C 0 0 0 0 0 0 -6.3038 3.8574 0.6411 C 0 0 0 0 0 0 -5.9460 4.4978 -0.3965 N 0 0 0 0 0 0 -4.8666 5.3770 -0.3031 N 0 0 0 0 0 0 -3.5367 5.1557 -0.1114 C 0 0 0 0 0 0 -2.8475 6.3075 -0.0773 N 0 0 0 0 0 0 -3.7558 7.3233 -0.2804 N 0 0 0 0 0 0 -4.9316 6.7156 -0.4176 C 0 0 0 0 0 0 -6.4806 7.6082 -0.7074 S 0 0 0 0 0 0 -2.8302 3.8642 0.0480 C 0 0 0 0 0 0 -1.4315 3.6855 0.2794 C 0 0 0 0 0 0 -1.2499 2.3337 0.3618 C 0 0 0 0 0 0 -2.4904 1.7701 0.1798 N 0 0 0 0 0 0 -2.6850 0.7786 0.1612 H 0 0 0 0 0 0 -3.4559 2.6891 -0.0082 N 0 0 0 0 0 0 -0.0463 1.5324 0.5787 C 0 0 0 0 0 0 1.2289 2.1077 0.3833 C 0 0 0 0 0 0 2.4008 1.3522 0.5840 C 0 0 0 0 0 0 2.3105 0.0069 0.9862 C 0 0 0 0 0 0 1.0471 -0.5789 1.1877 C 0 0 0 0 0 0 -0.1230 0.1795 0.9851 C 0 0 0 0 0 0 -6.3819 2.0333 2.7477 O 0 0 0 0 0 0 -6.3421 1.1046 3.8220 C 0 0 0 0 0 0 -11.1989 -0.3250 -0.6922 H 0 0 0 0 0 0 -12.2205 -0.9032 0.6182 H 0 0 0 0 0 0 -12.1428 0.8232 0.2890 H 0 0 0 0 0 0 -8.4975 0.3084 2.7669 H 0 0 0 0 0 0 -10.3300 1.8455 -0.7607 H 0 0 0 0 0 0 -9.3845 2.6494 -2.7583 H 0 0 0 0 0 0 -10.4648 3.7983 -1.9270 H 0 0 0 0 0 0 -9.2385 4.3786 -3.0453 H 0 0 0 0 0 0 -5.7393 4.0134 1.5649 H 0 0 0 0 0 0 -5.8959 8.8062 -0.7750 H 0 0 0 0 0 0 -0.6855 4.4603 0.3713 H 0 0 0 0 0 0 1.3136 3.1383 0.0706 H 0 0 0 0 0 0 3.3688 1.8066 0.4284 H 0 0 0 0 0 0 3.2090 -0.5735 1.1414 H 0 0 0 0 0 0 0.9756 -1.6106 1.5008 H 0 0 0 0 0 0 -1.0799 -0.2887 1.1571 H 0 0 0 0 0 0 -7.2098 1.2107 4.4744 H 0 0 0 0 0 0 -6.2815 0.0772 3.4604 H 0 0 0 0 0 0 -5.4537 1.2928 4.4248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01292266 > 73.1115 > 0.000121016 > 1 > ZINC01292266-1516 $$$$ ZINC01292266 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -10.6949 -0.7156 0.0189 C 0 0 0 0 0 0 -10.7620 0.3423 0.9643 O 0 0 0 0 0 0 -9.6884 1.2007 1.0684 C 0 0 0 0 0 0 -9.8002 2.2357 2.0103 C 0 0 0 0 0 0 -8.7604 3.1772 2.2006 C 0 0 0 0 0 0 -7.5791 3.0745 1.4193 C 0 0 0 0 0 0 -7.4418 2.0208 0.4696 C 0 0 0 0 0 0 -8.5053 1.0980 0.3029 C 0 0 0 0 0 0 -6.2596 1.9202 -0.2454 O 0 0 0 0 0 0 -6.0916 0.8522 -1.1698 C 0 0 0 0 0 0 -6.4995 4.0759 1.6338 C 0 0 0 0 0 0 -5.6598 4.4496 0.7559 N 0 0 0 0 0 0 -4.6308 5.3296 1.0951 N 0 0 0 0 0 0 -3.3008 5.1332 0.9334 C 0 0 0 0 0 0 -2.5816 6.1785 1.3606 N 0 0 0 0 0 0 -3.4864 7.1219 1.7998 N 0 0 0 0 0 0 -4.6870 6.5794 1.6084 C 0 0 0 0 0 0 -6.2275 7.4579 1.9843 S 0 0 0 0 0 0 -2.6653 3.9334 0.3806 C 0 0 0 0 0 0 -1.3474 3.6014 0.2392 C 0 0 0 0 0 0 -1.3561 2.3059 -0.3630 C 0 0 0 0 0 0 -2.5978 1.8751 -0.5751 N 0 0 0 0 0 0 -4.3988 2.8383 -0.1480 H 0 0 0 0 0 0 -3.3815 2.8738 -0.1223 N 0 0 0 0 0 0 -0.2053 1.4685 -0.7401 C 0 0 0 0 0 0 1.1128 1.9344 -0.5299 C 0 0 0 0 0 0 2.2222 1.1421 -0.8861 C 0 0 0 0 0 0 2.0262 -0.1287 -1.4580 C 0 0 0 0 0 0 0.7197 -0.6052 -1.6730 C 0 0 0 0 0 0 -0.3879 0.1890 -1.3160 C 0 0 0 0 0 0 -8.8481 4.2080 3.1190 O 0 0 0 0 0 0 -10.0444 4.3585 3.8711 C 0 0 0 0 0 0 -9.8729 -1.3975 0.2408 H 0 0 0 0 0 0 -11.6193 -1.2918 0.0583 H 0 0 0 0 0 0 -10.5872 -0.3360 -0.9981 H 0 0 0 0 0 0 -10.7147 2.2812 2.5810 H 0 0 0 0 0 0 -8.4139 0.2993 -0.4134 H 0 0 0 0 0 0 -6.1427 -0.1175 -0.6731 H 0 0 0 0 0 0 -6.8337 0.8935 -1.9680 H 0 0 0 0 0 0 -5.1093 0.9278 -1.6361 H 0 0 0 0 0 0 -6.4489 4.5008 2.6407 H 0 0 0 0 0 0 -5.6159 8.5906 2.3407 H 0 0 0 0 0 0 -0.5055 4.2098 0.5302 H 0 0 0 0 0 0 1.2837 2.9065 -0.0930 H 0 0 0 0 0 0 3.2240 1.5108 -0.7201 H 0 0 0 0 0 0 2.8763 -0.7369 -1.7316 H 0 0 0 0 0 0 0.5642 -1.5800 -2.1119 H 0 0 0 0 0 0 -1.3858 -0.1886 -1.4863 H 0 0 0 0 0 0 -10.9059 4.5264 3.2233 H 0 0 0 0 0 0 -10.2298 3.4904 4.5051 H 0 0 0 0 0 0 -9.9509 5.2268 4.5235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 43 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01292266 > 48.1931 > 0.000125568 > 1 > ZINC01292266-1517 $$$$ ZINC01294126 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.8313 6.5364 -7.6853 C 0 0 0 0 0 0 -5.3820 5.8205 -6.4106 C 0 0 0 0 0 0 -5.0213 6.8033 -5.4509 O 0 0 0 0 0 0 -4.6077 6.3776 -4.2049 C 0 0 0 0 0 0 -4.4690 5.0209 -3.8202 C 0 0 0 0 0 0 -4.0399 4.6810 -2.5177 C 0 0 0 0 0 0 -3.7480 5.7099 -1.5926 C 0 0 0 0 0 0 -3.8804 7.0595 -1.9683 C 0 0 0 0 0 0 -4.3069 7.3838 -3.2675 C 0 0 0 0 0 0 -4.4391 8.6836 -3.6448 O 0 0 0 0 0 0 -3.9050 3.2618 -2.1588 C 0 0 0 0 0 0 -3.5979 2.8769 -0.9667 N 0 0 0 0 0 0 -3.4745 1.5376 -0.6811 N 0 0 0 0 0 0 -2.3460 1.0071 -0.0586 C 0 0 0 0 0 0 -2.5182 -0.2566 0.1594 N 0 0 0 0 0 0 -3.7743 -0.4968 -0.2749 N 0 0 0 0 0 0 -4.1914 -1.4118 -0.1748 H 0 0 0 0 0 0 -4.4230 0.5724 -0.7583 C 0 0 0 0 0 0 -6.0063 0.5952 -1.2789 S 0 0 0 0 0 0 -1.0785 1.7277 0.2835 C 0 0 0 0 0 0 0.1625 1.0879 0.0686 C 0 0 0 0 0 0 1.3667 1.7435 0.3917 C 0 0 0 0 0 0 1.3402 3.0409 0.9423 C 0 0 0 0 0 0 0.1040 3.6786 1.1704 C 0 0 0 0 0 0 -1.1002 3.0231 0.8480 C 0 0 0 0 0 0 2.6349 3.7476 1.2871 C 0 0 0 0 0 0 -6.6892 7.1803 -7.4900 H 0 0 0 0 0 0 -5.0306 7.1568 -8.0884 H 0 0 0 0 0 0 -6.1193 5.8196 -8.4545 H 0 0 0 0 0 0 -4.5312 5.1748 -6.6334 H 0 0 0 0 0 0 -6.1955 5.1986 -6.0332 H 0 0 0 0 0 0 -4.6918 4.2242 -4.5132 H 0 0 0 0 0 0 -3.4203 5.4739 -0.5905 H 0 0 0 0 0 0 -3.6568 7.8456 -1.2620 H 0 0 0 0 0 0 -4.7433 8.7049 -4.5425 H 0 0 0 0 0 0 -4.0753 2.5196 -2.9408 H 0 0 0 0 0 0 0.1945 0.0913 -0.3489 H 0 0 0 0 0 0 2.3093 1.2448 0.2162 H 0 0 0 0 0 0 0.0733 4.6711 1.5970 H 0 0 0 0 0 0 -2.0393 3.5201 1.0436 H 0 0 0 0 0 0 2.9823 4.3330 0.4355 H 0 0 0 0 0 0 2.4978 4.4208 2.1339 H 0 0 0 0 0 0 3.4127 3.0306 1.5516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01294126 > 41.4235 > 0.000102009 > 1 > ZINC01294126-1518 $$$$ ZINC01294776 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.8733 -0.7684 -1.2852 C 0 0 0 0 0 0 2.2835 -0.4698 0.1029 C 0 0 0 0 0 0 3.2343 -0.9204 1.2164 C 0 0 0 0 0 0 2.1033 0.9331 0.2695 O 0 0 0 0 0 0 1.0294 1.5699 -0.3176 C 0 0 0 0 0 0 0.0006 0.9213 -1.0453 C 0 0 0 0 0 0 -1.0534 1.6662 -1.6080 C 0 0 0 0 0 0 -1.0988 3.0631 -1.4464 C 0 0 0 0 0 0 -0.0910 3.7221 -0.7090 C 0 0 0 0 0 0 0.9701 2.9689 -0.1611 C 0 0 0 0 0 0 -0.1070 5.2063 -0.5196 C 0 0 0 0 0 0 0.9578 5.9388 -0.5787 N 0 0 0 0 0 0 0.5074 7.1941 -0.3590 N 0 0 0 0 0 0 1.1366 7.9844 -0.3928 H 0 0 0 0 0 0 -0.8154 7.2967 -0.1667 C 0 0 0 0 0 0 -1.6717 8.7080 0.0541 S 0 0 0 0 0 0 -1.2089 6.0028 -0.2124 N 0 0 0 0 0 0 -2.4923 5.5196 -0.1692 N 0 0 0 0 0 0 -3.1570 5.5858 0.9354 C 0 0 0 0 0 0 -4.5369 5.0777 1.0956 C 0 0 0 0 0 0 -5.1056 5.1790 2.3837 C 0 0 0 0 0 0 -6.4062 4.7091 2.6356 C 0 0 0 0 0 0 -7.1584 4.1289 1.5999 C 0 0 0 0 0 0 -6.6172 4.0171 0.2962 C 0 0 0 0 0 0 -5.3085 4.4956 0.0488 C 0 0 0 0 0 0 -4.8183 4.3861 -1.2242 O 0 0 0 0 0 0 -7.3004 3.4618 -0.7669 O 0 0 0 0 0 0 -8.6281 3.0065 -0.5582 C 0 0 0 0 0 0 3.0514 -1.8361 -1.4137 H 0 0 0 0 0 0 2.2096 -0.4488 -2.0876 H 0 0 0 0 0 0 3.8239 -0.2528 -1.4242 H 0 0 0 0 0 0 1.3450 -1.0057 0.2459 H 0 0 0 0 0 0 2.8126 -0.7019 2.1977 H 0 0 0 0 0 0 3.4212 -1.9933 1.1670 H 0 0 0 0 0 0 4.1944 -0.4082 1.1475 H 0 0 0 0 0 0 -0.0032 -0.1469 -1.1953 H 0 0 0 0 0 0 -1.8295 1.1644 -2.1682 H 0 0 0 0 0 0 -1.9081 3.6183 -1.8977 H 0 0 0 0 0 0 1.7539 3.4654 0.3934 H 0 0 0 0 0 0 -2.6855 6.0367 1.8106 H 0 0 0 0 0 0 -4.5451 5.6204 3.1957 H 0 0 0 0 0 0 -6.8287 4.7932 3.6267 H 0 0 0 0 0 0 -8.1522 3.7782 1.8311 H 0 0 0 0 0 0 -3.9943 4.8475 -1.3009 H 0 0 0 0 0 0 -8.6625 2.2003 0.1757 H 0 0 0 0 0 0 -9.2827 3.8183 -0.2381 H 0 0 0 0 0 0 -9.0238 2.6153 -1.4953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01294776 > 54.8581 > 0.00012584 > 1 > ZINC01294776-1519 $$$$ ZINC01301130 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0168 4.0770 -1.5825 C 0 0 0 0 0 0 2.2455 3.4632 -0.1919 C 0 0 0 0 0 0 1.7938 2.0005 -0.2089 C 0 0 0 0 0 0 2.6471 0.9433 -0.1496 C 0 0 0 0 0 0 1.9757 -0.3625 -0.1510 C 0 0 0 0 0 0 2.5924 -1.4912 -0.0777 N 0 0 0 0 0 0 1.8921 -2.6562 -0.0800 N 0 0 0 0 0 0 2.4477 -3.8735 -0.0301 C 0 0 0 0 0 0 3.6606 -4.0765 -0.0389 O 0 0 0 0 0 0 1.4675 -5.0106 -0.0523 C 0 0 0 0 0 0 0.1926 -4.9006 0.5471 C 0 0 0 0 0 0 -0.6669 -6.0108 0.5007 C 0 0 0 0 0 0 -0.3391 -7.1733 -0.0909 N 0 0 0 0 0 0 0.8814 -7.2828 -0.6484 C 0 0 0 0 0 0 1.8144 -6.2355 -0.6533 C 0 0 0 0 0 0 0.1865 -0.2959 -0.2526 S 0 0 0 0 0 0 0.0555 1.6826 -0.2752 S 0 0 0 0 0 0 4.1203 1.2136 -0.0791 C 0 0 0 0 0 0 5.1249 0.2123 -0.1446 C 0 0 0 0 0 0 6.4976 0.5190 -0.0616 C 0 0 0 0 0 0 6.8916 1.8670 0.0923 C 0 0 0 0 0 0 5.9191 2.8777 0.1528 C 0 0 0 0 0 0 4.5516 2.5586 0.0621 C 0 0 0 0 0 0 3.6610 3.5645 0.1214 N 0 0 0 0 0 0 7.3769 -0.5387 -0.1393 O 0 0 0 0 0 0 8.7671 -0.2674 -0.0428 C 0 0 0 0 0 0 1.4743 4.2700 0.8685 C 0 0 0 0 0 0 0.9630 4.0620 -1.8617 H 0 0 0 0 0 0 2.3473 5.1153 -1.6215 H 0 0 0 0 0 0 2.5657 3.5291 -2.3498 H 0 0 0 0 0 0 0.8878 -2.5855 -0.1291 H 0 0 0 0 0 0 -0.1257 -4.0061 1.0606 H 0 0 0 0 0 0 -1.6462 -5.9637 0.9538 H 0 0 0 0 0 0 1.1197 -8.2325 -1.1043 H 0 0 0 0 0 0 2.7874 -6.3685 -1.1062 H 0 0 0 0 0 0 4.8885 -0.8301 -0.2697 H 0 0 0 0 0 0 7.9293 2.1525 0.1623 H 0 0 0 0 0 0 6.2338 3.9041 0.2665 H 0 0 0 0 0 0 4.0293 4.4969 0.2326 H 0 0 0 0 0 0 9.1045 0.3781 -0.8547 H 0 0 0 0 0 0 9.0182 0.1918 0.9143 H 0 0 0 0 0 0 9.3212 -1.2033 -0.1143 H 0 0 0 0 0 0 1.5848 3.8244 1.8581 H 0 0 0 0 0 0 1.8383 5.2960 0.9300 H 0 0 0 0 0 0 0.4081 4.3287 0.6498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01301130 > -28.4921 > 0.000105333 > 1 > ZINC01301130-1520 $$$$ ZINC01301818 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.1012 -10.3642 -2.3795 C 0 0 0 0 0 0 1.9075 -8.9548 -1.8430 C 0 0 0 0 0 0 2.0914 -8.6943 -0.6536 O 0 0 0 0 0 0 1.5205 -8.0914 -2.8019 O 0 0 0 0 0 0 1.3674 -6.7650 -2.4864 C 0 0 0 0 0 0 0.0708 -6.2512 -2.2867 C 0 0 0 0 0 0 -0.1148 -4.8899 -1.9858 C 0 0 0 0 0 0 0.9972 -4.0236 -1.8932 C 0 0 0 0 0 0 2.2934 -4.5385 -2.1142 C 0 0 0 0 0 0 2.4919 -5.9089 -2.4201 C 0 0 0 0 0 0 3.7293 -6.4675 -2.6692 O 0 0 0 0 0 0 4.8859 -5.6730 -2.4557 C 0 0 0 0 0 0 0.8353 -2.5951 -1.5778 C 0 0 0 0 0 0 -0.3202 -2.0611 -1.4035 N 0 0 0 0 0 0 -0.3568 -0.7384 -1.1132 N 0 0 0 0 0 0 -1.4816 -0.0354 -0.9100 C 0 0 0 0 0 0 -2.6060 -0.5287 -0.9739 O 0 0 0 0 0 0 -1.3284 1.4515 -0.5922 C 0 0 0 0 0 0 0.3927 2.0142 -0.3380 S 0 0 0 0 0 0 0.0741 3.7029 0.0196 C 0 0 0 0 0 0 1.0816 4.5090 0.3828 N 0 0 0 0 0 0 2.0363 4.2076 0.4727 H 0 0 0 0 0 0 0.5440 5.7649 0.5962 C 0 0 0 0 0 0 1.0746 7.0073 0.9861 C 0 0 0 0 0 0 0.2051 8.1101 1.1065 C 0 0 0 0 0 0 -1.1726 7.9605 0.8382 C 0 0 0 0 0 0 -1.6936 6.7078 0.4474 C 0 0 0 0 0 0 -0.8438 5.5899 0.3202 C 0 0 0 0 0 0 -1.1217 4.2833 -0.0428 N 0 0 0 0 0 0 1.1711 -10.7351 -2.8087 H 0 0 0 0 0 0 2.8709 -10.3686 -3.1507 H 0 0 0 0 0 0 2.4076 -11.0348 -1.5771 H 0 0 0 0 0 0 -0.7849 -6.9064 -2.3562 H 0 0 0 0 0 0 -1.1172 -4.5166 -1.8260 H 0 0 0 0 0 0 3.1312 -3.8620 -2.0521 H 0 0 0 0 0 0 5.7745 -6.2815 -2.6235 H 0 0 0 0 0 0 4.9262 -4.8335 -3.1508 H 0 0 0 0 0 0 4.9311 -5.3000 -1.4315 H 0 0 0 0 0 0 1.7377 -1.9870 -1.4946 H 0 0 0 0 0 0 0.5279 -0.2575 -1.0370 H 0 0 0 0 0 0 -1.7757 2.0196 -1.4084 H 0 0 0 0 0 0 -1.9110 1.6695 0.3034 H 0 0 0 0 0 0 2.1282 7.1213 1.1914 H 0 0 0 0 0 0 0.5922 9.0755 1.4054 H 0 0 0 0 0 0 -1.8343 8.8110 0.9328 H 0 0 0 0 0 0 -2.7463 6.5901 0.2419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01301818 > -23.1263 > 0.000131711 > 1 > ZINC01301818-1521 $$$$ ZINC01302562 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1795 4.0567 -1.2198 C 0 0 0 0 0 0 2.6116 3.9672 0.2104 C 0 0 0 0 0 0 2.4999 5.4055 0.7612 C 0 0 0 0 0 0 3.6008 3.1973 1.1072 C 0 0 0 0 0 0 1.2609 3.2288 0.1824 C 0 0 0 0 0 0 1.2031 1.9008 -0.3019 C 0 0 0 0 0 0 -0.0148 1.1954 -0.3456 C 0 0 0 0 0 0 -1.2090 1.8074 0.0889 C 0 0 0 0 0 0 -1.1595 3.1255 0.5910 C 0 0 0 0 0 0 0.0594 3.8295 0.6319 C 0 0 0 0 0 0 -2.4924 1.0370 0.0354 C 0 0 0 0 0 0 -2.5707 -0.2254 0.3086 N 0 0 0 0 0 0 -3.8797 -0.5188 0.1425 N 0 0 0 0 0 0 -4.2325 -1.4459 0.3361 H 0 0 0 0 0 0 -4.6506 0.5149 -0.2243 C 0 0 0 0 0 0 -6.3018 0.4843 -0.4388 S 0 0 0 0 0 0 -3.7452 1.5125 -0.3496 N 0 0 0 0 0 0 -3.9957 2.8343 -0.6175 N 0 0 0 0 0 0 -4.3854 3.1770 -1.7993 C 0 0 0 0 0 0 -4.6629 4.5735 -2.2004 C 0 0 0 0 0 0 -5.0332 4.7862 -3.5458 C 0 0 0 0 0 0 -5.3021 6.0808 -4.0227 C 0 0 0 0 0 0 -5.2037 7.1844 -3.1582 C 0 0 0 0 0 0 -4.8387 7.0028 -1.8021 C 0 0 0 0 0 0 -4.5728 5.6963 -1.3278 C 0 0 0 0 0 0 -4.2356 5.5517 -0.0094 O 0 0 0 0 0 0 -4.7260 8.0402 -0.8985 O 0 0 0 0 0 0 -5.0189 9.3578 -1.3363 C 0 0 0 0 0 0 2.4902 4.5807 -1.8831 H 0 0 0 0 0 0 4.1268 4.5964 -1.2396 H 0 0 0 0 0 0 3.3638 3.0737 -1.6526 H 0 0 0 0 0 0 2.1328 5.4171 1.7882 H 0 0 0 0 0 0 3.4697 5.9042 0.7665 H 0 0 0 0 0 0 1.8316 6.0188 0.1553 H 0 0 0 0 0 0 3.7955 2.1909 0.7369 H 0 0 0 0 0 0 4.5632 3.7064 1.1684 H 0 0 0 0 0 0 3.2159 3.1013 2.1232 H 0 0 0 0 0 0 2.1000 1.4077 -0.6461 H 0 0 0 0 0 0 -0.0284 0.1810 -0.7190 H 0 0 0 0 0 0 -2.0524 3.6105 0.9566 H 0 0 0 0 0 0 0.0403 4.8365 1.0192 H 0 0 0 0 0 0 -4.5188 2.4031 -2.5576 H 0 0 0 0 0 0 -5.1141 3.9525 -4.2290 H 0 0 0 0 0 0 -5.5845 6.2287 -5.0553 H 0 0 0 0 0 0 -5.4161 8.1630 -3.5599 H 0 0 0 0 0 0 -4.1965 4.6341 0.2233 H 0 0 0 0 0 0 -4.3397 9.6750 -2.1286 H 0 0 0 0 0 0 -6.0491 9.4430 -1.6843 H 0 0 0 0 0 0 -4.8956 10.0479 -0.5017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01302562 > 56.3001 > 5.45003e-05 > 1 > ZINC01302562-1522 $$$$ ZINC01307869 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5728 1.4674 -1.1983 C 0 0 0 0 0 0 2.5460 0.5443 -1.8670 C 0 0 0 0 0 0 1.4300 0.2276 -0.9734 N 0 0 0 0 0 0 1.6316 -1.0233 -0.2392 C 0 0 0 0 0 0 0.9980 -2.2206 -0.9593 C 0 0 0 0 0 0 0.3165 1.0066 -0.8436 C 0 0 0 0 0 0 0.2383 2.2792 -1.4572 C 0 0 0 0 0 0 -0.9081 3.0846 -1.3227 C 0 0 0 0 0 0 -2.0207 2.6499 -0.5736 C 0 0 0 0 0 0 -1.9575 1.3734 0.0474 C 0 0 0 0 0 0 -0.8039 0.5756 -0.0909 C 0 0 0 0 0 0 -2.9894 0.8756 0.7943 O 0 0 0 0 0 0 -3.1759 3.5684 -0.4856 C 0 0 0 0 0 0 -4.3010 3.2522 0.0630 N 0 0 0 0 0 0 -5.3276 4.1664 0.1165 N 0 0 0 0 0 0 -6.0093 4.4347 1.2980 C 0 0 0 0 0 0 -7.0021 5.2308 1.0693 N 0 0 0 0 0 0 -6.9636 5.4195 -0.2683 N 0 0 0 0 0 0 -7.6711 5.9707 -0.7344 H 0 0 0 0 0 0 -5.9899 4.7553 -0.9088 C 0 0 0 0 0 0 -5.7615 4.7149 -2.5586 S 0 0 0 0 0 0 -5.6453 3.9140 2.6530 C 0 0 0 0 0 0 -5.6596 2.5156 2.8547 C 0 0 0 0 0 0 -5.3156 1.9706 4.1056 C 0 0 0 0 0 0 -4.9610 2.8226 5.1669 C 0 0 0 0 0 0 -4.9496 4.2173 4.9776 C 0 0 0 0 0 0 -5.2881 4.7757 3.7255 C 0 0 0 0 0 0 -5.2481 6.2885 3.5663 C 0 0 0 0 0 0 4.3935 1.6900 -1.8802 H 0 0 0 0 0 0 3.1281 2.4146 -0.8943 H 0 0 0 0 0 0 3.9989 1.0019 -0.3094 H 0 0 0 0 0 0 3.0420 -0.3765 -2.1785 H 0 0 0 0 0 0 2.1772 0.9867 -2.7929 H 0 0 0 0 0 0 2.6994 -1.2075 -0.1094 H 0 0 0 0 0 0 1.2404 -0.9355 0.7749 H 0 0 0 0 0 0 1.4318 -2.3592 -1.9496 H 0 0 0 0 0 0 1.1595 -3.1396 -0.3958 H 0 0 0 0 0 0 -0.0774 -2.0944 -1.0841 H 0 0 0 0 0 0 1.0568 2.6713 -2.0395 H 0 0 0 0 0 0 -0.9229 4.0486 -1.8101 H 0 0 0 0 0 0 -0.8099 -0.3866 0.3954 H 0 0 0 0 0 0 -3.7244 1.4760 0.7849 H 0 0 0 0 0 0 -3.0544 4.5646 -0.9148 H 0 0 0 0 0 0 -5.9371 1.8526 2.0474 H 0 0 0 0 0 0 -5.3246 0.8997 4.2509 H 0 0 0 0 0 0 -4.6974 2.4057 6.1285 H 0 0 0 0 0 0 -4.6749 4.8569 5.8043 H 0 0 0 0 0 0 -6.2539 6.6825 3.4163 H 0 0 0 0 0 0 -4.8303 6.7716 4.4500 H 0 0 0 0 0 0 -4.6328 6.5741 2.7126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01307869 > 60.5156 > 0.000108705 > 1 > ZINC01307869-1523 $$$$ ZINC01311441 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.3238 0.6046 -2.3897 C 0 0 0 0 0 0 5.0882 1.4656 -2.0746 C 0 0 0 0 0 0 4.6975 1.5949 -0.5736 C 0 0 1 0 0 0 3.3993 2.4472 -0.5073 C 0 0 0 0 0 0 2.1387 1.6934 -0.8775 C 0 0 0 0 0 0 1.0593 2.3761 -1.4768 C 0 0 0 0 0 0 -0.1144 1.6794 -1.8185 C 0 0 0 0 0 0 -0.2086 0.2996 -1.5612 C 0 0 0 0 0 0 0.8694 -0.3794 -0.9610 C 0 0 0 0 0 0 2.0522 0.3118 -0.6078 C 0 0 0 0 0 0 3.2014 -0.3825 0.0086 C 0 0 0 0 0 0 4.4451 0.1845 0.0363 C 0 0 0 0 0 0 5.5186 -0.5617 0.7375 C 0 0 0 0 0 0 6.6995 -0.2339 0.8271 O 0 0 0 0 0 0 5.1486 -1.7211 1.3080 N 0 0 0 0 0 0 5.8736 -2.2353 1.7794 H 0 0 0 0 0 0 3.8693 -2.2456 1.2463 C 0 0 0 0 0 0 2.9337 -1.6139 0.6242 N 0 0 0 0 0 0 3.7817 -3.8257 2.1238 S 0 0 0 0 0 0 2.0406 -4.2624 1.8200 C 0 0 0 0 0 0 1.6018 -5.5763 2.4621 C 0 0 0 0 0 0 0.7821 -6.2742 1.8715 O 0 0 0 0 0 0 2.1487 -5.8682 3.6553 N 0 0 0 0 0 0 1.9369 -6.9873 4.4940 C 0 0 0 0 0 0 1.0355 -7.9474 4.2724 N 0 0 0 0 0 0 1.0424 -8.9247 5.2691 C 0 0 0 0 0 0 1.9633 -8.6853 6.2584 C 0 0 0 0 0 0 2.8603 -7.2180 5.9716 S 0 0 0 0 0 0 5.7647 2.4399 0.1722 C 0 0 0 0 0 0 6.5343 0.6181 -3.4591 H 0 0 0 0 0 0 7.2169 0.9653 -1.8805 H 0 0 0 0 0 0 6.1741 -0.4371 -2.1074 H 0 0 0 0 0 0 4.2461 1.0525 -2.6324 H 0 0 0 0 0 0 5.2508 2.4600 -2.4926 H 0 0 0 0 0 0 3.4900 3.3408 -1.1268 H 0 0 0 0 0 0 3.2450 2.8041 0.5123 H 0 0 0 0 0 0 1.1275 3.4355 -1.6770 H 0 0 0 0 0 0 -0.9403 2.2021 -2.2788 H 0 0 0 0 0 0 -1.1062 -0.2404 -1.8252 H 0 0 0 0 0 0 0.7824 -1.4401 -0.7771 H 0 0 0 0 0 0 1.3966 -3.4639 2.1898 H 0 0 0 0 0 0 1.8777 -4.3242 0.7430 H 0 0 0 0 0 0 2.8292 -5.2068 3.9908 H 0 0 0 0 0 0 0.3555 -9.7559 5.1930 H 0 0 0 0 0 0 2.1653 -9.2830 7.1342 H 0 0 0 0 0 0 5.5709 2.4716 1.2450 H 0 0 0 0 0 0 6.7803 2.0735 0.0344 H 0 0 0 0 0 0 5.7721 3.4703 -0.1848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01311441 > 3_S_12_4_2_29 > -24.2958 > 9.70711e-05 > 1 > 3_S_12_4_2_29 > 3_S_12_4_2_29 > ZINC01311441-1524 $$$$ ZINC01311441 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0602 2.6299 -3.2950 C 0 0 0 0 0 0 -0.4944 2.6992 -1.8662 C 0 0 0 0 0 0 -0.4729 1.3674 -1.0656 C 0 0 1 0 0 0 -0.0069 1.6987 0.3825 C 0 0 0 0 0 0 -1.0658 2.3326 1.2659 C 0 0 0 0 0 0 -0.6822 3.2327 2.2832 C 0 0 0 0 0 0 -1.6554 3.8142 3.1159 C 0 0 0 0 0 0 -3.0124 3.4938 2.9331 C 0 0 0 0 0 0 -3.3907 2.5938 1.9180 C 0 0 0 0 0 0 -2.4244 2.0004 1.0712 C 0 0 0 0 0 0 -2.7926 1.0645 -0.0112 C 0 0 0 0 0 0 -1.8878 0.7275 -1.0482 C 0 0 0 0 0 0 -2.4054 -0.1702 -2.0140 C 0 0 0 0 0 0 -3.6404 -0.6764 -1.9365 N 0 0 0 0 0 0 -4.3773 -0.2907 -0.9121 C 0 0 0 0 0 0 -4.0329 0.5464 0.0448 N 0 0 0 0 0 0 -6.0241 -0.9442 -0.7809 S 0 0 0 0 0 0 -6.1175 -1.9944 -2.2717 C 0 0 0 0 0 0 -7.4503 -2.7138 -2.4621 C 0 0 0 0 0 0 -7.5994 -3.4249 -3.4525 O 0 0 0 0 0 0 -8.3779 -2.5102 -1.5118 N 0 0 0 0 0 0 -9.6901 -3.0226 -1.3968 C 0 0 0 0 0 0 -10.2645 -3.8543 -2.2706 N 0 0 0 0 0 0 -11.5667 -4.1964 -1.9024 C 0 0 0 0 0 0 -11.9728 -3.6086 -0.7304 C 0 0 0 0 0 0 -10.7282 -2.5993 -0.0432 S 0 0 0 0 0 0 -1.6837 -0.5515 -3.0996 O 0 0 0 0 0 0 0.6320 0.4421 -1.6396 C 0 0 0 0 0 0 -1.0136 3.6127 -3.7650 H 0 0 0 0 0 0 -0.4980 1.9474 -3.9309 H 0 0 0 0 0 0 -2.1077 2.3282 -3.3055 H 0 0 0 0 0 0 -1.0887 3.4348 -1.3208 H 0 0 0 0 0 0 0.5119 3.1196 -1.9077 H 0 0 0 0 0 0 0.2814 0.7776 0.8923 H 0 0 0 0 0 0 0.8880 2.3234 0.3692 H 0 0 0 0 0 0 0.3593 3.4791 2.4320 H 0 0 0 0 0 0 -1.3621 4.5030 3.8951 H 0 0 0 0 0 0 -3.7650 3.9357 3.5699 H 0 0 0 0 0 0 -4.4365 2.3559 1.7861 H 0 0 0 0 0 0 -5.9307 -1.3806 -3.1535 H 0 0 0 0 0 0 -5.3266 -2.7439 -2.2318 H 0 0 0 0 0 0 -8.0803 -1.8926 -0.7714 H 0 0 0 0 0 0 -12.1312 -4.8657 -2.5360 H 0 0 0 0 0 0 -12.9253 -3.7093 -0.2333 H 0 0 0 0 0 0 -0.8656 -0.0862 -3.1194 H 0 0 0 0 0 0 0.6107 -0.5445 -1.1733 H 0 0 0 0 0 0 0.5922 0.3097 -2.7181 H 0 0 0 0 0 0 1.6220 0.8590 -1.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01311441 > 3_S_12_4_2_28 > -109.904 > 0.000122778 > 1 > 3_S_12_4_2_28 > 3_S_12_4_2_28 > ZINC01311441-1525 $$$$ ZINC01311442 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.5156 -1.1759 -6.8367 C 0 0 0 0 0 0 1.9410 -1.5594 -6.4026 C 0 0 0 0 0 0 2.7593 -0.4622 -5.6618 C 0 0 2 0 0 0 4.1256 -1.0917 -5.2704 C 0 0 0 0 0 0 4.0678 -2.0082 -4.0658 C 0 0 0 0 0 0 4.9596 -3.0967 -3.9645 C 0 0 0 0 0 0 4.9107 -3.9476 -2.8451 C 0 0 0 0 0 0 3.9696 -3.7104 -1.8268 C 0 0 0 0 0 0 3.0817 -2.6221 -1.9290 C 0 0 0 0 0 0 3.1255 -1.7563 -3.0472 C 0 0 0 0 0 0 2.1939 -0.6177 -3.1831 C 0 0 0 0 0 0 1.9974 0.0025 -4.3856 C 0 0 0 0 0 0 1.0939 1.1789 -4.4059 C 0 0 0 0 0 0 0.7644 1.8320 -5.3933 O 0 0 0 0 0 0 0.5760 1.5394 -3.2191 N 0 0 0 0 0 0 -0.0430 2.3324 -3.2272 H 0 0 0 0 0 0 0.8126 0.8701 -2.0310 C 0 0 0 0 0 0 1.5818 -0.1638 -2.0057 N 0 0 0 0 0 0 -0.0764 1.6561 -0.6649 S 0 0 0 0 0 0 0.3871 0.5427 0.6989 C 0 0 0 0 0 0 -0.1912 0.9377 2.0558 C 0 0 0 0 0 0 -0.5108 0.0484 2.8398 O 0 0 0 0 0 0 -0.2967 2.2562 2.2974 N 0 0 0 0 0 0 -0.7739 2.9259 3.4483 C 0 0 0 0 0 0 -1.1295 2.3267 4.5876 N 0 0 0 0 0 0 -1.5560 3.2361 5.5570 C 0 0 0 0 0 0 -1.5112 4.5413 5.1346 C 0 0 0 0 0 0 -0.9307 4.6758 3.4961 S 0 0 0 0 0 0 3.1178 0.6786 -6.6515 C 0 0 0 0 0 0 0.0507 -1.9964 -7.3833 H 0 0 0 0 0 0 -0.1237 -0.9599 -5.9812 H 0 0 0 0 0 0 0.5056 -0.3052 -7.4915 H 0 0 0 0 0 0 2.4904 -1.8843 -7.2873 H 0 0 0 0 0 0 1.8670 -2.4443 -5.7682 H 0 0 0 0 0 0 4.8337 -0.3029 -5.0114 H 0 0 0 0 0 0 4.5647 -1.6223 -6.1167 H 0 0 0 0 0 0 5.6835 -3.2832 -4.7445 H 0 0 0 0 0 0 5.5929 -4.7820 -2.7684 H 0 0 0 0 0 0 3.9257 -4.3631 -0.9672 H 0 0 0 0 0 0 2.3611 -2.4589 -1.1414 H 0 0 0 0 0 0 0.0554 -0.4676 0.4546 H 0 0 0 0 0 0 1.4735 0.5050 0.7830 H 0 0 0 0 0 0 -0.0203 2.8569 1.5386 H 0 0 0 0 0 0 -1.8730 2.8642 6.5212 H 0 0 0 0 0 0 -1.7842 5.4266 5.6885 H 0 0 0 0 0 0 3.7971 0.3273 -7.4290 H 0 0 0 0 0 0 2.2544 1.0833 -7.1762 H 0 0 0 0 0 0 3.6105 1.5082 -6.1433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01311442 > 3_R_12_4_2_29 > -24.2958 > 0.000132158 > 1 > 3_R_12_4_2_29 > 3_R_12_4_2_29 > ZINC01311442-1526 $$$$ ZINC01311442 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3337 -1.4419 -6.1215 C 0 0 0 0 0 0 1.8502 -1.6958 -6.0777 C 0 0 0 0 0 0 2.7282 -0.5440 -5.5142 C 0 0 2 0 0 0 4.1909 -1.0699 -5.4257 C 0 0 0 0 0 0 4.4686 -1.9936 -4.2539 C 0 0 0 0 0 0 5.4455 -3.0052 -4.3757 C 0 0 0 0 0 0 5.7196 -3.8569 -3.2903 C 0 0 0 0 0 0 5.0186 -3.6957 -2.0820 C 0 0 0 0 0 0 4.0460 -2.6839 -1.9641 C 0 0 0 0 0 0 3.7576 -1.8190 -3.0465 C 0 0 0 0 0 0 2.7326 -0.7585 -2.9571 C 0 0 0 0 0 0 2.2186 -0.1165 -4.1109 C 0 0 0 0 0 0 1.2313 0.8650 -3.8492 C 0 0 0 0 0 0 0.6012 1.5342 -4.8491 O 0 0 0 0 0 0 0.8368 1.1757 -2.6101 N 0 0 0 0 0 0 0.8765 1.1962 -5.6834 H 0 0 0 0 0 0 1.4048 0.5114 -1.6216 C 0 0 0 0 0 0 2.3178 -0.4330 -1.7195 N 0 0 0 0 0 0 0.9014 0.8995 0.0373 S 0 0 0 0 0 0 -0.3626 2.1837 -0.2583 C 0 0 0 0 0 0 -1.0158 2.7380 1.0051 C 0 0 0 0 0 0 -1.8906 3.5924 0.8895 O 0 0 0 0 0 0 -0.5744 2.2387 2.1718 N 0 0 0 0 0 0 -0.9672 2.5381 3.4961 C 0 0 0 0 0 0 -1.9029 3.4306 3.8319 N 0 0 0 0 0 0 -2.0826 3.5188 5.2133 C 0 0 0 0 0 0 -1.2646 2.6756 5.9232 C 0 0 0 0 0 0 -0.2340 1.7355 4.8771 S 0 0 0 0 0 0 2.7807 0.6127 -6.5466 C 0 0 0 0 0 0 -0.1792 -2.3057 -6.5456 H 0 0 0 0 0 0 -0.0839 -1.2886 -5.1262 H 0 0 0 0 0 0 0.0745 -0.5840 -6.7404 H 0 0 0 0 0 0 2.1903 -1.9606 -7.0804 H 0 0 0 0 0 0 2.0084 -2.5930 -5.4764 H 0 0 0 0 0 0 4.8739 -0.2280 -5.2985 H 0 0 0 0 0 0 4.4867 -1.5540 -6.3582 H 0 0 0 0 0 0 5.9911 -3.1309 -5.2999 H 0 0 0 0 0 0 6.4678 -4.6311 -3.3830 H 0 0 0 0 0 0 5.2251 -4.3454 -1.2438 H 0 0 0 0 0 0 3.5128 -2.5702 -1.0311 H 0 0 0 0 0 0 0.0903 3.0136 -0.8017 H 0 0 0 0 0 0 -1.1457 1.7741 -0.8971 H 0 0 0 0 0 0 0.1486 1.5416 2.0741 H 0 0 0 0 0 0 -2.8162 4.2103 5.6028 H 0 0 0 0 0 0 -1.2078 2.5525 6.9938 H 0 0 0 0 0 0 3.3253 0.3059 -7.4413 H 0 0 0 0 0 0 1.8081 0.9349 -6.9108 H 0 0 0 0 0 0 3.3013 1.4843 -6.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01311442 > 3_R_12_4_2_29 > -109.904 > 7.61822e-05 > 1 > 3_R_12_4_2_29 > 3_R_12_4_2_29 > ZINC01311442-1527 $$$$ ZINC01311536 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -9.3371 6.4151 -0.5120 C 0 0 0 0 0 0 -8.1645 5.8651 0.1966 N 0 0 0 0 0 0 -7.1418 5.2818 -0.4794 C 0 0 0 0 0 0 -7.1645 5.2122 -1.7125 O 0 0 0 0 0 0 -6.0159 4.7564 0.3184 C 0 0 0 0 0 0 -4.9518 4.2213 -0.3379 C 0 0 0 0 0 0 -3.6718 3.7205 0.1881 C 0 0 0 0 0 0 -2.8335 4.5355 0.9912 C 0 0 0 0 0 0 -1.5962 4.0542 1.4722 C 0 0 0 0 0 0 -1.2041 2.7472 1.1317 C 0 0 0 0 0 0 -2.0156 1.9577 0.3253 C 0 0 0 0 0 0 -3.2503 2.4184 -0.1629 C 0 0 0 0 0 0 -1.3854 0.6175 0.0867 C 0 0 0 0 0 0 -0.0458 0.7705 0.8349 C 0 0 0 0 0 0 -0.0806 2.0898 1.4691 N 0 0 0 0 0 0 0.9603 2.4636 2.4235 C 0 0 0 0 0 0 0.4779 2.8742 3.8095 C 0 0 0 0 0 0 0.5834 4.2279 4.1986 C 0 0 0 0 0 0 0.1448 4.6456 5.4698 C 0 0 0 0 0 0 -0.3956 3.7077 6.3685 C 0 0 0 0 0 0 -0.4882 2.3535 5.9957 C 0 0 0 0 0 0 -0.0502 1.9304 4.7250 C 0 0 0 0 0 0 -0.1527 0.2491 4.3389 Cl 0 0 0 0 0 0 -6.1402 4.8086 1.7957 C 0 0 0 0 0 0 -5.3332 4.2682 2.5488 O 0 0 0 0 0 0 -7.2085 5.4972 2.3602 N 0 0 0 0 0 0 -8.1242 5.9755 1.5922 C 0 0 0 0 0 0 -9.1736 6.6587 2.1590 O 0 0 0 0 0 0 -10.2602 5.9811 -0.1254 H 0 0 0 0 0 0 -9.3873 7.4966 -0.3803 H 0 0 0 0 0 0 -9.3373 6.2276 -1.5863 H 0 0 0 0 0 0 -4.9779 4.2178 -1.4192 H 0 0 0 0 0 0 -3.1413 5.5385 1.2457 H 0 0 0 0 0 0 -0.9722 4.6860 2.0817 H 0 0 0 0 0 0 -3.8640 1.7855 -0.7867 H 0 0 0 0 0 0 -1.2447 0.4309 -0.9780 H 0 0 0 0 0 0 -2.0015 -0.1726 0.5165 H 0 0 0 0 0 0 0.0840 -0.0215 1.5728 H 0 0 0 0 0 0 0.7930 0.7226 0.1395 H 0 0 0 0 0 0 1.6584 1.6337 2.5412 H 0 0 0 0 0 0 1.5399 3.2782 1.9882 H 0 0 0 0 0 0 0.9954 4.9554 3.5145 H 0 0 0 0 0 0 0.2218 5.6853 5.7543 H 0 0 0 0 0 0 -0.7347 4.0240 7.3442 H 0 0 0 0 0 0 -0.8942 1.6305 6.6876 H 0 0 0 0 0 0 -8.9894 6.6289 3.0853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC01311536 > 20.2438 > 9.61619e-05 > 1 > ZINC01311536-1528 $$$$ ZINC01315155 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9373 5.8231 0.4886 C 0 0 0 0 0 0 2.5033 5.3049 0.6106 C 0 0 0 0 0 0 2.4555 3.9918 0.0715 O 0 0 0 0 0 0 1.2480 3.3291 0.0690 C 0 0 0 0 0 0 1.2349 2.0327 -0.4816 C 0 0 0 0 0 0 0.0454 1.2801 -0.5310 C 0 0 0 0 0 0 -1.1600 1.8205 -0.0337 C 0 0 0 0 0 0 -1.1498 3.1131 0.5361 C 0 0 0 0 0 0 0.0410 3.8643 0.5829 C 0 0 0 0 0 0 -2.4134 1.0017 -0.0938 C 0 0 0 0 0 0 -2.4351 -0.2748 0.1166 N 0 0 0 0 0 0 -3.7365 -0.6111 -0.0281 N 0 0 0 0 0 0 -4.0480 -1.5601 0.1268 H 0 0 0 0 0 0 -4.5569 0.4087 -0.3191 C 0 0 0 0 0 0 -6.2117 0.3266 -0.4854 S 0 0 0 0 0 0 -3.6938 1.4454 -0.4200 N 0 0 0 0 0 0 -4.0018 2.7672 -0.6160 N 0 0 0 0 0 0 -4.4231 3.1522 -1.7739 C 0 0 0 0 0 0 -4.7533 4.5565 -2.1016 C 0 0 0 0 0 0 -5.1251 4.8268 -3.4374 C 0 0 0 0 0 0 -5.4357 6.1346 -3.8512 C 0 0 0 0 0 0 -5.3794 7.1935 -2.9295 C 0 0 0 0 0 0 -5.0199 6.9501 -1.5891 C 0 0 0 0 0 0 -4.7077 5.6340 -1.1696 C 0 0 0 0 0 0 -4.3676 5.4300 0.1395 O 0 0 0 0 0 0 -4.9737 8.1180 -0.6158 C 0 0 0 0 0 0 -3.5721 8.6504 -0.3997 C 0 0 0 0 0 0 -3.2555 9.9519 -0.3175 C 0 0 0 0 0 0 4.0239 6.8323 0.8913 H 0 0 0 0 0 0 4.6306 5.1828 1.0343 H 0 0 0 0 0 0 4.2549 5.8488 -0.5540 H 0 0 0 0 0 0 1.8271 5.9657 0.0658 H 0 0 0 0 0 0 2.2044 5.2971 1.6599 H 0 0 0 0 0 0 2.1514 1.6126 -0.8700 H 0 0 0 0 0 0 0.0627 0.2868 -0.9571 H 0 0 0 0 0 0 -2.0513 3.5405 0.9490 H 0 0 0 0 0 0 0.0007 4.8493 1.0223 H 0 0 0 0 0 0 -4.5416 2.4122 -2.5677 H 0 0 0 0 0 0 -5.1723 4.0278 -4.1635 H 0 0 0 0 0 0 -5.7156 6.3265 -4.8772 H 0 0 0 0 0 0 -5.6146 8.1970 -3.2539 H 0 0 0 0 0 0 -4.3032 4.4998 0.3173 H 0 0 0 0 0 0 -5.6304 8.9186 -0.9577 H 0 0 0 0 0 0 -5.3714 7.7931 0.3464 H 0 0 0 0 0 0 -2.7975 7.9045 -0.2886 H 0 0 0 0 0 0 -4.0077 10.7213 -0.4134 H 0 0 0 0 0 0 -2.2351 10.2656 -0.1521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01315155 > 57.5311 > 0.000114299 > 1 > ZINC01315155-1529 $$$$ ZINC01315428 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.5673 -0.0417 -6.6689 C 0 0 0 0 0 0 -3.8422 0.8344 -5.4584 C 0 0 0 0 0 0 -4.3780 2.1230 -5.6711 C 0 0 0 0 0 0 -4.6371 2.9796 -4.5866 C 0 0 0 0 0 0 -4.3592 2.5527 -3.2773 C 0 0 0 0 0 0 -3.8292 1.2692 -3.0554 C 0 0 0 0 0 0 -3.5718 0.3916 -4.1360 C 0 0 0 0 0 0 -2.9817 -0.9938 -3.8623 C 0 0 0 0 0 0 -3.5872 -1.6512 -2.7070 N 0 0 0 0 0 0 -4.7687 -2.3865 -2.6643 C 0 0 0 0 0 0 -5.7088 -2.7185 -3.7333 C 0 0 0 0 0 0 -5.5371 -2.4038 -4.9080 O 0 0 0 0 0 0 -6.7735 -3.4249 -3.3098 N 0 0 0 0 0 0 -7.4562 -3.6709 -4.0058 H 0 0 0 0 0 0 -7.0278 -3.8508 -2.0448 C 0 0 0 0 0 0 -8.0517 -4.4923 -1.8164 O 0 0 0 0 0 0 -6.1155 -3.5457 -1.0696 N 0 0 0 0 0 0 -4.9563 -2.7869 -1.3837 C 0 0 0 0 0 0 -3.9183 -2.3474 -0.5700 N 0 0 0 0 0 0 -3.1484 -1.6757 -1.4251 C 0 0 0 0 0 0 -1.9941 -1.0111 -1.0540 N 0 0 0 0 0 0 -1.4125 -0.7737 0.2506 C 0 0 0 0 0 0 -0.1459 0.0585 0.1788 C 0 0 0 0 0 0 1.1042 -0.5954 0.1563 C 0 0 0 0 0 0 2.2967 0.1506 0.0849 C 0 0 0 0 0 0 2.2445 1.5563 0.0318 C 0 0 0 0 0 0 0.9994 2.2140 0.0468 C 0 0 0 0 0 0 -0.1960 1.4721 0.1181 C 0 0 0 0 0 0 -1.7044 2.3154 0.1090 Cl 0 0 0 0 0 0 -6.3374 -3.9856 0.3084 C 0 0 0 0 0 0 -4.2366 -0.9019 -6.6785 H 0 0 0 0 0 0 -3.7215 0.5055 -7.5992 H 0 0 0 0 0 0 -2.5370 -0.3972 -6.6646 H 0 0 0 0 0 0 -4.5930 2.4656 -6.6730 H 0 0 0 0 0 0 -5.0461 3.9644 -4.7596 H 0 0 0 0 0 0 -4.5519 3.2086 -2.4404 H 0 0 0 0 0 0 -3.6270 0.9733 -2.0368 H 0 0 0 0 0 0 -1.9088 -0.8914 -3.7029 H 0 0 0 0 0 0 -3.0850 -1.6596 -4.7166 H 0 0 0 0 0 0 -1.5442 -0.4828 -1.7854 H 0 0 0 0 0 0 -1.1981 -1.7346 0.7201 H 0 0 0 0 0 0 -2.1485 -0.2825 0.8886 H 0 0 0 0 0 0 1.1503 -1.6744 0.1950 H 0 0 0 0 0 0 3.2515 -0.3560 0.0713 H 0 0 0 0 0 0 3.1581 2.1307 -0.0227 H 0 0 0 0 0 0 0.9580 3.2925 0.0005 H 0 0 0 0 0 0 -7.2385 -3.5230 0.7126 H 0 0 0 0 0 0 -6.4643 -5.0681 0.3495 H 0 0 0 0 0 0 -5.5077 -3.7267 0.9664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01315428 > -39.1108 > 9.06342e-05 > 1 > ZINC01315428-1530 $$$$ ZINC01320990 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.4434 11.9977 6.6270 C 0 0 0 0 0 0 7.6240 10.8636 6.3828 O 0 0 0 0 0 0 7.8378 10.1435 5.2277 C 0 0 0 0 0 0 8.8232 10.4610 4.2625 C 0 0 0 0 0 0 8.9723 9.6688 3.1095 C 0 0 0 0 0 0 8.1385 8.5459 2.9075 C 0 0 0 0 0 0 7.1486 8.2181 3.8580 C 0 0 0 0 0 0 7.0094 9.0242 5.0142 C 0 0 0 0 0 0 6.3690 7.1091 3.5863 O 0 0 0 0 0 0 5.3704 6.7427 4.5268 C 0 0 0 0 0 0 8.2025 7.6873 1.7834 N 0 0 0 0 0 0 9.0626 7.6315 0.7523 C 0 0 0 0 0 0 10.0129 8.3949 0.6021 O 0 0 0 0 0 0 8.8317 6.5282 -0.2912 C 0 0 0 0 0 0 7.7686 5.5811 0.0717 N 0 0 0 0 0 0 6.5723 5.5464 -0.5776 C 0 0 0 0 0 0 6.2843 6.2991 -1.5064 O 0 0 0 0 0 0 5.6071 4.5462 -0.0504 C 0 0 0 0 0 0 4.2669 4.3058 -0.4719 C 0 0 0 0 0 0 3.6571 3.3032 0.2470 C 0 0 0 0 0 0 4.7418 2.6451 1.4613 S 0 0 0 0 0 0 6.0030 3.7366 0.9706 C 0 0 0 0 0 0 7.2616 3.7972 1.5356 N 0 0 0 0 0 0 8.0937 4.6407 1.1206 N 0 0 0 0 0 0 2.2940 2.7861 0.1160 C 0 0 0 0 0 0 1.2867 3.5856 -0.4707 C 0 0 0 0 0 0 -0.0294 3.1038 -0.6126 C 0 0 0 0 0 0 -0.3565 1.8086 -0.1714 C 0 0 0 0 0 0 0.6361 0.9986 0.4099 C 0 0 0 0 0 0 1.9510 1.4845 0.5506 C 0 0 0 0 0 0 8.3241 12.7512 5.8472 H 0 0 0 0 0 0 8.1529 12.4544 7.5730 H 0 0 0 0 0 0 9.4955 11.7203 6.7047 H 0 0 0 0 0 0 9.4801 11.3091 4.3795 H 0 0 0 0 0 0 9.7319 9.9460 2.3948 H 0 0 0 0 0 0 6.2656 8.8059 5.7643 H 0 0 0 0 0 0 4.6265 7.5315 4.6466 H 0 0 0 0 0 0 4.8519 5.8522 4.1708 H 0 0 0 0 0 0 5.8055 6.5045 5.4984 H 0 0 0 0 0 0 7.4902 6.9717 1.7960 H 0 0 0 0 0 0 9.7643 5.9762 -0.4114 H 0 0 0 0 0 0 8.6465 7.0068 -1.2543 H 0 0 0 0 0 0 3.8164 4.8707 -1.2754 H 0 0 0 0 0 0 1.5162 4.5842 -0.8111 H 0 0 0 0 0 0 -0.7876 3.7298 -1.0603 H 0 0 0 0 0 0 -1.3654 1.4368 -0.2802 H 0 0 0 0 0 0 0.3912 0.0017 0.7465 H 0 0 0 0 0 0 2.6962 0.8391 0.9907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01320990 > -3.16253 > 0.000120314 > 1 > ZINC01320990-1531 $$$$ ZINC01324748 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.3461 -0.1599 -12.0152 C 0 0 0 0 0 0 0.6453 0.7565 -12.4124 C 0 0 0 0 0 0 1.0642 1.7629 -11.5224 C 0 0 0 0 0 0 0.4967 1.8523 -10.2368 C 0 0 0 0 0 0 -0.4944 0.9315 -9.8256 C 0 0 0 0 0 0 -0.9167 -0.0744 -10.7302 C 0 0 0 0 0 0 -1.0195 1.0971 -8.5142 N 0 0 0 0 0 0 -1.8584 0.3234 -7.8087 C 0 0 0 0 0 0 -2.2709 -0.7780 -8.1643 O 0 0 0 0 0 0 -2.1990 0.8557 -6.4442 C 0 0 0 0 0 0 -2.4315 -0.0469 -5.3804 C 0 0 0 0 0 0 -2.7677 0.4302 -4.0972 C 0 0 0 0 0 0 -2.8852 1.8152 -3.8781 C 0 0 0 0 0 0 -2.6672 2.7266 -4.9286 C 0 0 0 0 0 0 -2.3326 2.2476 -6.2121 C 0 0 0 0 0 0 -3.2798 2.4180 -2.2382 S 0 0 0 0 0 0 -4.6190 1.9425 -1.8693 O 0 0 0 0 0 0 -2.9334 3.8449 -2.1667 O 0 0 0 0 0 0 -2.1693 1.5769 -1.2467 N 0 0 1 0 0 0 -0.7649 1.9656 -1.2952 C 0 0 0 0 0 0 -0.0340 1.2722 -0.1432 C 0 0 1 0 0 0 -0.0582 0.1878 -0.2713 H 0 0 0 0 0 0 1.4016 1.7420 0.0801 C 0 0 0 0 0 0 1.6172 1.5441 1.5755 C 0 0 0 0 0 0 0.2222 1.2302 2.1239 C 0 0 0 0 0 0 -0.6667 1.6045 1.0820 O 0 0 0 0 0 0 1.0252 3.1049 -9.1672 Cl 0 0 0 0 0 0 -0.6736 -0.9319 -12.6972 H 0 0 0 0 0 0 1.0814 0.6892 -13.3989 H 0 0 0 0 0 0 1.8221 2.4704 -11.8253 H 0 0 0 0 0 0 -1.6793 -0.7920 -10.4685 H 0 0 0 0 0 0 -0.6885 1.9174 -8.0302 H 0 0 0 0 0 0 -2.3529 -1.1122 -5.5509 H 0 0 0 0 0 0 -2.9428 -0.2534 -3.2787 H 0 0 0 0 0 0 -2.7670 3.7867 -4.7432 H 0 0 0 0 0 0 -2.1942 2.9601 -7.0128 H 0 0 0 0 0 0 -2.4912 1.6106 -0.2782 H 0 0 0 0 0 0 -0.6881 3.0490 -1.1892 H 0 0 0 0 0 0 -0.3354 1.6956 -2.2603 H 0 0 0 0 0 0 2.1181 1.1914 -0.5300 H 0 0 0 0 0 0 1.4979 2.8011 -0.1625 H 0 0 0 0 0 0 2.3097 0.7282 1.7853 H 0 0 0 0 0 0 2.0218 2.4508 2.0268 H 0 0 0 0 0 0 0.1167 0.1618 2.3193 H 0 0 0 0 0 0 0.0014 1.7675 3.0467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01324748 > 21_R_26_20_23_22 > -3.92879 > 5.37232e-05 > 1 > 19_R_16_20_37 > 21_R_26_20_23_22 > 19_R_16_20_37 > 21_R_26_20_23_22 > ZINC01324748-1532 $$$$ ZINC01324749 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2323 -7.9133 -3.8350 C 0 0 0 0 0 0 1.7847 -8.3883 -2.6306 C 0 0 0 0 0 0 2.0620 -7.4887 -1.5839 C 0 0 0 0 0 0 1.7846 -6.1168 -1.7379 C 0 0 0 0 0 0 1.2210 -5.6336 -2.9407 C 0 0 0 0 0 0 0.9535 -6.5418 -3.9939 C 0 0 0 0 0 0 0.9837 -4.2363 -3.0251 N 0 0 0 0 0 0 0.2061 -3.5442 -3.8699 C 0 0 0 0 0 0 -0.5099 -4.0367 -4.7383 O 0 0 0 0 0 0 0.1772 -2.0684 -3.5972 C 0 0 0 0 0 0 -1.0371 -1.3567 -3.7257 C 0 0 0 0 0 0 -1.0908 0.0209 -3.4318 C 0 0 0 0 0 0 0.0770 0.6902 -3.0201 C 0 0 0 0 0 0 1.3034 0.0039 -2.9336 C 0 0 0 0 0 0 1.3543 -1.3743 -3.2239 C 0 0 0 0 0 0 -0.0062 2.4231 -2.5729 S 0 0 0 0 0 0 -1.1090 3.0473 -3.3160 O 0 0 0 0 0 0 1.3496 2.9916 -2.6031 O 0 0 0 0 0 0 -0.4925 2.3674 -0.9311 N 0 0 2 0 0 0 0.4425 1.8416 0.0610 C 0 0 0 0 0 0 -0.1947 0.6346 0.7608 C 0 0 2 0 0 0 -1.0272 0.9614 1.3867 H 0 0 0 0 0 0 0.7722 -0.1951 1.6008 C 0 0 0 0 0 0 0.0854 -1.5435 1.6082 C 0 0 0 0 0 0 -0.4763 -1.6205 0.1918 C 0 0 0 0 0 0 -0.7185 -0.2726 -0.2056 O 0 0 0 0 0 0 2.1370 -5.0294 -0.4386 Cl 0 0 0 0 0 0 1.0223 -8.6006 -4.6423 H 0 0 0 0 0 0 1.9979 -9.4411 -2.5109 H 0 0 0 0 0 0 2.4890 -7.8504 -0.6600 H 0 0 0 0 0 0 0.5395 -6.2092 -4.9345 H 0 0 0 0 0 0 1.4026 -3.6894 -2.2893 H 0 0 0 0 0 0 -1.9355 -1.8748 -4.0329 H 0 0 0 0 0 0 -2.0211 0.5655 -3.5066 H 0 0 0 0 0 0 2.1932 0.5390 -2.6348 H 0 0 0 0 0 0 2.3022 -1.8890 -3.1565 H 0 0 0 0 0 0 -1.3922 1.8922 -0.8732 H 0 0 0 0 0 0 1.3769 1.5574 -0.4239 H 0 0 0 0 0 0 0.6864 2.6251 0.7789 H 0 0 0 0 0 0 1.7425 -0.2758 1.1085 H 0 0 0 0 0 0 0.9273 0.2145 2.5994 H 0 0 0 0 0 0 0.7564 -2.3700 1.8450 H 0 0 0 0 0 0 -0.7291 -1.5459 2.3341 H 0 0 0 0 0 0 0.2590 -2.0556 -0.4858 H 0 0 0 0 0 0 -1.3835 -2.2228 0.1351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01324749 > 21_S_26_20_23_22 > -7.09998 > 0.000105476 > 1 > 19_S_16_20_37 > 21_S_26_20_23_22 > 19_S_16_20_37 > 21_S_26_20_23_22 > ZINC01324749-1533 $$$$ ZINC01324751 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.7249 3.0257 -0.4705 C 0 0 0 0 0 0 -2.6286 2.1683 -0.6884 C 0 0 0 0 0 0 -1.6320 2.0133 0.3068 C 0 0 0 0 0 0 -1.7471 2.7449 1.5094 C 0 0 0 0 0 0 -2.8439 3.6018 1.7255 C 0 0 0 0 0 0 -3.8346 3.7413 0.7366 C 0 0 0 0 0 0 -2.9698 4.4821 3.2031 Cl 0 0 0 0 0 0 -0.4884 1.1808 0.1530 N 0 0 0 0 0 0 -0.2719 0.1815 -0.7191 C 0 0 0 0 0 0 -1.1057 -0.2650 -1.5037 O 0 0 0 0 0 0 1.0807 -0.4627 -0.6051 C 0 0 0 0 0 0 2.2391 0.3113 -0.3481 C 0 0 0 0 0 0 3.5034 -0.3076 -0.2628 C 0 0 0 0 0 0 3.6121 -1.7004 -0.4376 C 0 0 0 0 0 0 2.4717 -2.4779 -0.7123 C 0 0 0 0 0 0 1.2091 -1.8572 -0.8002 C 0 0 0 0 0 0 5.2190 -2.4879 -0.3627 S 0 0 0 0 0 0 6.2548 -1.4553 -0.5106 O 0 0 0 0 0 0 5.2335 -3.4198 0.7719 O 0 0 0 0 0 0 5.2437 -3.4397 -1.7828 N 0 0 1 0 0 0 5.3732 -2.7629 -3.0678 C 0 0 0 0 0 0 5.6508 -3.8180 -4.1409 C 0 0 1 0 0 0 4.8025 -4.4994 -4.2368 H 0 0 0 0 0 0 6.0294 -3.2564 -5.5093 C 0 0 0 0 0 0 6.9396 -4.3266 -6.0994 C 0 0 0 0 0 0 7.2117 -5.2812 -4.9334 C 0 0 0 0 0 0 6.8011 -4.5647 -3.7785 O 0 0 0 0 0 0 -4.4821 3.1345 -1.2334 H 0 0 0 0 0 0 -2.5730 1.6444 -1.6316 H 0 0 0 0 0 0 -1.0002 2.6537 2.2841 H 0 0 0 0 0 0 -4.6753 4.3989 0.9042 H 0 0 0 0 0 0 0.2581 1.3219 0.8138 H 0 0 0 0 0 0 2.1736 1.3838 -0.2320 H 0 0 0 0 0 0 4.3928 0.2759 -0.0712 H 0 0 0 0 0 0 2.5776 -3.5438 -0.8559 H 0 0 0 0 0 0 0.3330 -2.4536 -1.0172 H 0 0 0 0 0 0 5.9785 -4.1444 -1.7030 H 0 0 0 0 0 0 4.4655 -2.2000 -3.2874 H 0 0 0 0 0 0 6.2002 -2.0525 -3.0182 H 0 0 0 0 0 0 5.1562 -3.0509 -6.1293 H 0 0 0 0 0 0 6.5885 -2.3264 -5.3984 H 0 0 0 0 0 0 6.4689 -4.8524 -6.9308 H 0 0 0 0 0 0 7.8651 -3.8812 -6.4662 H 0 0 0 0 0 0 6.6088 -6.1859 -5.0278 H 0 0 0 0 0 0 8.2592 -5.5768 -4.8664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01324751 > 22_R_27_21_24_23 > 3.71952 > 7.05472e-05 > 1 > 20_R_17_21_37 > 22_R_27_21_24_23 > 20_R_17_21_37 > 22_R_27_21_24_23 > ZINC01324751-1534 $$$$ ZINC01324753 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4072 -7.6473 -1.9560 C 0 0 0 0 0 0 2.0879 -6.2759 -1.9883 C 0 0 0 0 0 0 1.3431 -5.7375 -3.0605 C 0 0 0 0 0 0 0.9369 -6.5944 -4.1140 C 0 0 0 0 0 0 1.2577 -7.9655 -4.0807 C 0 0 0 0 0 0 1.9905 -8.4926 -3.0014 C 0 0 0 0 0 0 0.7589 -9.0014 -5.3662 Cl 0 0 0 0 0 0 1.0739 -4.3408 -3.0289 N 0 0 0 0 0 0 0.1768 -3.6291 -3.7324 C 0 0 0 0 0 0 -0.6693 -4.1099 -4.4820 O 0 0 0 0 0 0 0.1884 -2.1530 -3.4476 C 0 0 0 0 0 0 -1.0212 -1.4223 -3.5013 C 0 0 0 0 0 0 -1.0329 -0.0362 -3.2449 C 0 0 0 0 0 0 0.1706 0.6244 -2.9363 C 0 0 0 0 0 0 1.3872 -0.0841 -2.9042 C 0 0 0 0 0 0 1.3974 -1.4696 -3.1656 C 0 0 0 0 0 0 0.1482 2.3801 -2.5749 S 0 0 0 0 0 0 -0.8870 3.0138 -3.4021 O 0 0 0 0 0 0 1.5292 2.8850 -2.5640 O 0 0 0 0 0 0 -0.4178 2.4316 -0.9603 N 0 0 2 0 0 0 0.4386 1.9034 0.0976 C 0 0 0 0 0 0 -0.3280 0.8110 0.8517 C 0 0 2 0 0 0 -1.1434 1.2544 1.4264 H 0 0 0 0 0 0 0.5314 -0.0484 1.7755 C 0 0 0 0 0 0 -0.2554 -1.3407 1.8059 C 0 0 0 0 0 0 -0.7452 -1.4423 0.3649 C 0 0 0 0 0 0 -0.9106 -0.0986 -0.0789 O 0 0 0 0 0 0 2.9726 -8.0529 -1.1296 H 0 0 0 0 0 0 2.4173 -5.6450 -1.1752 H 0 0 0 0 0 0 0.3836 -6.2253 -4.9646 H 0 0 0 0 0 0 2.2341 -9.5451 -2.9806 H 0 0 0 0 0 0 1.6034 -3.8005 -2.3658 H 0 0 0 0 0 0 -1.9469 -1.9288 -3.7394 H 0 0 0 0 0 0 -1.9560 0.5241 -3.2788 H 0 0 0 0 0 0 2.3045 0.4434 -2.6856 H 0 0 0 0 0 0 2.3427 -1.9929 -3.1607 H 0 0 0 0 0 0 -1.3430 2.0049 -0.9242 H 0 0 0 0 0 0 1.3554 1.5012 -0.3353 H 0 0 0 0 0 0 0.7321 2.7128 0.7666 H 0 0 0 0 0 0 1.5154 -0.2236 1.3385 H 0 0 0 0 0 0 0.6689 0.3955 2.7620 H 0 0 0 0 0 0 0.3371 -2.2014 2.1171 H 0 0 0 0 0 0 -1.1052 -1.2474 2.4839 H 0 0 0 0 0 0 0.0070 -1.9232 -0.2618 H 0 0 0 0 0 0 -1.6719 -2.0101 0.2756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01324753 > 22_S_27_21_24_23 > 1.85169 > 9.99313e-05 > 1 > 20_S_17_21_37 > 22_S_27_21_24_23 > 20_S_17_21_37 > 22_S_27_21_24_23 > ZINC01324753-1535 $$$$ ZINC01324754 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2752 -0.0568 -5.3616 C 0 0 0 0 0 0 -2.6228 0.4179 -4.0805 C 0 0 0 0 0 0 -2.8388 1.7945 -3.8832 C 0 0 0 0 0 0 -2.7079 2.6993 -4.9537 C 0 0 0 0 0 0 -2.3630 2.2223 -6.2352 C 0 0 0 0 0 0 -2.1301 0.8403 -6.4452 C 0 0 0 0 0 0 -1.7778 0.3087 -7.8068 C 0 0 0 0 0 0 -2.1250 -0.8220 -8.1400 O 0 0 0 0 0 0 -0.9997 1.1220 -8.5414 N 0 0 0 0 0 0 -0.5040 0.9460 -9.8618 C 0 0 0 0 0 0 0.5683 1.7711 -10.2661 C 0 0 0 0 0 0 1.1012 1.6651 -11.5655 C 0 0 0 0 0 0 0.5617 0.7382 -12.4760 C 0 0 0 0 0 0 -0.5141 -0.0804 -12.0871 C 0 0 0 0 0 0 -1.0493 0.0231 -10.7883 C 0 0 0 0 0 0 1.2150 0.6107 -14.0666 Cl 0 0 0 0 0 0 -3.2481 2.4029 -2.2487 S 0 0 0 0 0 0 -4.5872 1.9215 -1.8875 O 0 0 0 0 0 0 -2.9123 3.8328 -2.1862 O 0 0 0 0 0 0 -2.1398 1.5777 -1.2409 N 0 0 1 0 0 0 -0.7397 1.9833 -1.2700 C 0 0 0 0 0 0 -0.0172 1.2996 -0.1069 C 0 0 1 0 0 0 -0.0265 0.2149 -0.2342 H 0 0 0 0 0 0 1.4089 1.7869 0.1374 C 0 0 0 0 0 0 1.6056 1.5883 1.6353 C 0 0 0 0 0 0 0.2057 1.2626 2.1640 C 0 0 0 0 0 0 -0.6718 1.6255 1.1084 O 0 0 0 0 0 0 -2.1218 -1.1166 -5.5156 H 0 0 0 0 0 0 -2.7331 -0.2625 -3.2482 H 0 0 0 0 0 0 -2.8845 3.7520 -4.7840 H 0 0 0 0 0 0 -2.2966 2.9266 -7.0521 H 0 0 0 0 0 0 -0.7022 1.9554 -8.0624 H 0 0 0 0 0 0 0.9990 2.4892 -9.5837 H 0 0 0 0 0 0 1.9253 2.2946 -11.8675 H 0 0 0 0 0 0 -0.9321 -0.7884 -12.7876 H 0 0 0 0 0 0 -1.8827 -0.6135 -10.5305 H 0 0 0 0 0 0 -2.4757 1.6073 -0.2769 H 0 0 0 0 0 0 -0.6776 3.0677 -1.1635 H 0 0 0 0 0 0 -0.2933 1.7180 -2.2286 H 0 0 0 0 0 0 2.1411 1.2469 -0.4635 H 0 0 0 0 0 0 1.4950 2.8478 -0.1014 H 0 0 0 0 0 0 2.3011 0.7771 1.8530 H 0 0 0 0 0 0 1.9975 2.4970 2.0937 H 0 0 0 0 0 0 0.1076 0.1937 2.3609 H 0 0 0 0 0 0 -0.0337 1.8002 3.0820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01324754 > 22_R_27_21_24_23 > -0.717899 > 9.00327e-05 > 1 > 20_R_17_21_37 > 22_R_27_21_24_23 > 20_R_17_21_37 > 22_R_27_21_24_23 > ZINC01324754-1536 $$$$ ZINC01324756 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0229 -1.4247 -3.5078 C 0 0 0 0 0 0 -1.0310 -0.0382 -3.2536 C 0 0 0 0 0 0 0.1739 0.6195 -2.9445 C 0 0 0 0 0 0 1.3884 -0.0924 -2.9094 C 0 0 0 0 0 0 1.3951 -1.4784 -3.1684 C 0 0 0 0 0 0 0.1845 -2.1586 -3.4512 C 0 0 0 0 0 0 0.1689 -3.6351 -3.7336 C 0 0 0 0 0 0 -0.6722 -4.1140 -4.4905 O 0 0 0 0 0 0 1.0627 -4.3482 -3.0270 N 0 0 0 0 0 0 1.3287 -5.7441 -3.0532 C 0 0 0 0 0 0 2.0700 -6.2814 -1.9781 C 0 0 0 0 0 0 2.3857 -7.6536 -1.9426 C 0 0 0 0 0 0 1.9696 -8.5006 -2.9859 C 0 0 0 0 0 0 1.2405 -7.9734 -4.0671 C 0 0 0 0 0 0 0.9231 -6.6016 -4.1057 C 0 0 0 0 0 0 2.3579 -10.1799 -2.9406 Cl 0 0 0 0 0 0 0.1561 2.3759 -2.5866 S 0 0 0 0 0 0 -0.8796 3.0100 -3.4129 O 0 0 0 0 0 0 1.5382 2.8779 -2.5801 O 0 0 0 0 0 0 -0.4061 2.4321 -0.9708 N 0 0 2 0 0 0 0.4516 1.9045 0.0864 C 0 0 0 0 0 0 -0.3145 0.8135 0.8431 C 0 0 2 0 0 0 -1.1291 1.2580 1.4180 H 0 0 0 0 0 0 0.5457 -0.0447 1.7671 C 0 0 0 0 0 0 -0.2426 -1.3359 1.8021 C 0 0 0 0 0 0 -0.7354 -1.4404 0.3624 C 0 0 0 0 0 0 -0.8983 -0.0976 -0.0854 O 0 0 0 0 0 0 -1.9497 -1.9290 -3.7464 H 0 0 0 0 0 0 -1.9525 0.5248 -3.2897 H 0 0 0 0 0 0 2.3070 0.4328 -2.6903 H 0 0 0 0 0 0 2.3388 -2.0045 -3.1611 H 0 0 0 0 0 0 1.5909 -3.8077 -2.3631 H 0 0 0 0 0 0 2.3996 -5.6504 -1.1658 H 0 0 0 0 0 0 2.9482 -8.0604 -1.1151 H 0 0 0 0 0 0 0.9253 -8.6225 -4.8710 H 0 0 0 0 0 0 0.3724 -6.2325 -4.9582 H 0 0 0 0 0 0 -1.3322 2.0077 -0.9317 H 0 0 0 0 0 0 1.3675 1.5015 -0.3473 H 0 0 0 0 0 0 0.7464 2.7146 0.7541 H 0 0 0 0 0 0 1.5287 -0.2220 1.3286 H 0 0 0 0 0 0 0.6857 0.4014 2.7523 H 0 0 0 0 0 0 0.3496 -2.1966 2.1141 H 0 0 0 0 0 0 -1.0908 -1.2400 2.4816 H 0 0 0 0 0 0 0.0142 -1.9251 -0.2644 H 0 0 0 0 0 0 -1.6637 -2.0061 0.2766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01324756 > 22_S_27_21_24_23 > -3.26606 > 9.93978e-05 > 1 > 20_S_17_21_37 > 22_S_27_21_24_23 > 20_S_17_21_37 > 22_S_27_21_24_23 > ZINC01324756-1537 $$$$ ZINC01324757 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7153 3.1384 -9.4498 C 0 0 0 0 0 0 0.2571 2.0275 -10.3804 C 0 0 0 0 0 0 0.7422 2.0025 -11.7054 C 0 0 0 0 0 0 0.3387 0.9880 -12.5926 C 0 0 0 0 0 0 -0.5568 -0.0059 -12.1614 C 0 0 0 0 0 0 -1.0457 0.0115 -10.8418 C 0 0 0 0 0 0 -0.6374 1.0214 -9.9350 C 0 0 0 0 0 0 -1.1176 1.0984 -8.5969 N 0 0 0 0 0 0 -1.6848 0.1483 -7.8349 C 0 0 0 0 0 0 -1.7979 -1.0334 -8.1519 O 0 0 0 0 0 0 -2.0867 0.6072 -6.4606 C 0 0 0 0 0 0 -2.0099 -0.2937 -5.3731 C 0 0 0 0 0 0 -2.3976 0.1107 -4.0794 C 0 0 0 0 0 0 -2.8758 1.4181 -3.8728 C 0 0 0 0 0 0 -2.9678 2.3236 -4.9467 C 0 0 0 0 0 0 -2.5829 1.9164 -6.2408 C 0 0 0 0 0 0 -3.3359 1.9462 -2.2238 S 0 0 0 0 0 0 -4.5555 1.2340 -1.8229 O 0 0 0 0 0 0 -3.2597 3.4133 -2.1672 O 0 0 0 0 0 0 -2.0671 1.3354 -1.2529 N 0 0 1 0 0 0 -0.7643 1.9863 -1.3220 C 0 0 0 0 0 0 0.1047 1.4434 -0.1853 C 0 0 1 0 0 0 0.2856 0.3744 -0.3178 H 0 0 0 0 0 0 1.4275 2.1781 0.0176 C 0 0 0 0 0 0 1.7038 2.0169 1.5074 C 0 0 0 0 0 0 0.4014 1.4476 2.0775 C 0 0 0 0 0 0 -0.5593 1.6476 1.0512 O 0 0 0 0 0 0 -1.0607 -1.2410 -13.2548 Cl 0 0 0 0 0 0 1.1889 2.7218 -8.5601 H 0 0 0 0 0 0 1.4421 3.7898 -9.9361 H 0 0 0 0 0 0 -0.1303 3.7545 -9.1433 H 0 0 0 0 0 0 1.4282 2.7616 -12.0526 H 0 0 0 0 0 0 0.7116 0.9719 -13.6064 H 0 0 0 0 0 0 -1.7421 -0.7611 -10.5525 H 0 0 0 0 0 0 -0.9764 1.9780 -8.1306 H 0 0 0 0 0 0 -1.6541 -1.3026 -5.5338 H 0 0 0 0 0 0 -2.3393 -0.5731 -3.2445 H 0 0 0 0 0 0 -3.3442 3.3212 -4.7692 H 0 0 0 0 0 0 -2.6888 2.6142 -7.0590 H 0 0 0 0 0 0 -2.3739 1.3043 -0.2793 H 0 0 0 0 0 0 -0.8950 3.0641 -1.2114 H 0 0 0 0 0 0 -0.3073 1.8056 -2.2952 H 0 0 0 0 0 0 2.2253 1.7785 -0.6091 H 0 0 0 0 0 0 1.3145 3.2374 -0.2169 H 0 0 0 0 0 0 2.5386 1.3417 1.6982 H 0 0 0 0 0 0 1.9429 2.9804 1.9591 H 0 0 0 0 0 0 0.5013 0.3786 2.2724 H 0 0 0 0 0 0 0.0988 1.9349 3.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01324757 > 22_R_27_21_24_23 > 0.100542 > 0.000106621 > 1 > 20_R_17_21_40 > 22_R_27_21_24_23 > 20_R_17_21_40 > 22_R_27_21_24_23 > ZINC01324757-1538 $$$$ ZINC01324759 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.7755 -5.2937 -1.1464 C 0 0 0 0 0 0 2.2974 -6.2025 -2.2671 C 0 0 0 0 0 0 2.7032 -7.5541 -2.2723 C 0 0 0 0 0 0 2.2765 -8.4218 -3.2942 C 0 0 0 0 0 0 1.4444 -7.9421 -4.3206 C 0 0 0 0 0 0 1.0350 -6.5956 -4.3235 C 0 0 0 0 0 0 1.4492 -5.7150 -3.2933 C 0 0 0 0 0 0 1.0830 -4.3404 -3.2603 N 0 0 0 0 0 0 0.0584 -3.7133 -3.8612 C 0 0 0 0 0 0 -0.8263 -4.2685 -4.5079 O 0 0 0 0 0 0 -0.0127 -2.2389 -3.5805 C 0 0 0 0 0 0 -1.2736 -1.6113 -3.4574 C 0 0 0 0 0 0 -1.3621 -0.2315 -3.1829 C 0 0 0 0 0 0 -0.1847 0.5254 -3.0368 C 0 0 0 0 0 0 1.0781 -0.0786 -3.1902 C 0 0 0 0 0 0 1.1643 -1.4583 -3.4669 C 0 0 0 0 0 0 -0.2975 2.2682 -2.6349 S 0 0 0 0 0 0 -1.5204 2.8102 -3.2420 O 0 0 0 0 0 0 1.0108 2.8989 -2.8645 O 0 0 0 0 0 0 -0.5578 2.2530 -0.9425 N 0 0 2 0 0 0 0.5245 1.8029 -0.0713 C 0 0 0 0 0 0 0.0308 0.6128 0.7599 C 0 0 2 0 0 0 -0.7187 0.9444 1.4810 H 0 0 0 0 0 0 1.1303 -0.1528 1.4907 C 0 0 0 0 0 0 0.5002 -1.5212 1.6348 C 0 0 0 0 0 0 -0.2381 -1.6704 0.3078 C 0 0 0 0 0 0 -0.5908 -0.3480 -0.0896 O 0 0 0 0 0 0 0.9334 -9.0047 -5.5794 Cl 0 0 0 0 0 0 1.9270 -4.8513 -0.6233 H 0 0 0 0 0 0 3.3652 -5.8444 -0.4128 H 0 0 0 0 0 0 3.4010 -4.4937 -1.5431 H 0 0 0 0 0 0 3.3452 -7.9371 -1.4922 H 0 0 0 0 0 0 2.5890 -9.4560 -3.2956 H 0 0 0 0 0 0 0.4068 -6.2602 -5.1352 H 0 0 0 0 0 0 1.6367 -3.7528 -2.6615 H 0 0 0 0 0 0 -2.1786 -2.1938 -3.5667 H 0 0 0 0 0 0 -2.3234 0.2499 -3.0760 H 0 0 0 0 0 0 1.9707 0.5228 -3.0952 H 0 0 0 0 0 0 2.1397 -1.9038 -3.6000 H 0 0 0 0 0 0 -1.4189 1.7433 -0.7487 H 0 0 0 0 0 0 1.3901 1.5210 -0.6718 H 0 0 0 0 0 0 0.8394 2.6261 0.5706 H 0 0 0 0 0 0 2.0295 -0.2202 0.8767 H 0 0 0 0 0 0 1.4001 0.2998 2.4454 H 0 0 0 0 0 0 1.2256 -2.3158 1.8114 H 0 0 0 0 0 0 -0.2130 -1.5202 2.4606 H 0 0 0 0 0 0 0.4202 -2.0952 -0.4509 H 0 0 0 0 0 0 -1.1170 -2.3109 0.3881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01324759 > 22_S_27_21_24_23 > -2.54421 > 0.000103922 > 1 > 20_S_17_21_40 > 22_S_27_21_24_23 > 20_S_17_21_40 > 22_S_27_21_24_23 > ZINC01324759-1539 $$$$ ZINC01324845 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2771 -2.6595 0.4328 C 0 0 0 0 0 0 0.4355 -1.6421 0.9706 C 0 0 0 0 0 0 -0.4453 -1.1284 0.0524 C 0 0 0 0 0 0 -0.2318 -1.8768 -1.5106 S 0 0 0 0 0 0 1.0322 -2.9033 -0.8926 C 0 0 0 0 0 0 -1.4984 -0.0921 0.2759 C 0 0 0 0 0 0 -2.3450 -0.4513 1.4156 N 0 0 2 0 0 0 -3.8018 -1.3070 1.1290 S 0 0 0 0 0 0 -4.4368 -1.4970 2.4398 O 0 0 0 0 0 0 -4.5055 -0.6044 0.0460 O 0 0 0 0 0 0 -3.2284 -2.8921 0.5214 C 0 0 0 0 0 0 -3.5704 -3.3154 -0.7774 C 0 0 0 0 0 0 -3.0543 -4.5300 -1.2741 C 0 0 0 0 0 0 -2.2000 -5.3245 -0.4711 C 0 0 0 0 0 0 -1.8681 -4.8877 0.8313 C 0 0 0 0 0 0 -2.3876 -3.6768 1.3318 C 0 0 0 0 0 0 -1.5965 -6.5910 -1.0048 C 0 0 0 0 0 0 -0.4649 -6.9434 -0.6792 O 0 0 0 0 0 0 -2.3942 -7.3128 -1.8012 N 0 0 0 0 0 0 -2.0326 -8.5808 -2.4236 C 0 0 0 0 0 0 -1.3714 -8.3550 -3.7996 C 0 0 0 0 0 0 -2.2897 -9.0054 -4.8415 C 0 0 0 0 0 0 -3.6482 -9.1315 -4.1562 C 0 0 0 0 0 0 -3.2957 -9.4109 -2.6967 C 0 0 0 0 0 0 2.0138 -3.1763 1.0312 H 0 0 0 0 0 0 0.4870 -1.3381 2.0059 H 0 0 0 0 0 0 1.5076 -3.6278 -1.5391 H 0 0 0 0 0 0 -1.0244 0.8687 0.4770 H 0 0 0 0 0 0 -2.1085 0.0440 -0.6187 H 0 0 0 0 0 0 -2.5336 0.3378 2.0292 H 0 0 0 0 0 0 -4.2039 -2.6934 -1.3929 H 0 0 0 0 0 0 -3.2947 -4.8273 -2.2845 H 0 0 0 0 0 0 -1.1976 -5.4766 1.4418 H 0 0 0 0 0 0 -2.1230 -3.3247 2.3181 H 0 0 0 0 0 0 -3.3211 -6.9565 -1.9664 H 0 0 0 0 0 0 -1.3659 -9.1374 -1.7604 H 0 0 0 0 0 0 -1.2537 -7.2917 -4.0151 H 0 0 0 0 0 0 -0.3724 -8.7920 -3.8347 H 0 0 0 0 0 0 -1.9135 -9.9994 -5.0885 H 0 0 0 0 0 0 -2.3402 -8.4347 -5.7695 H 0 0 0 0 0 0 -4.2699 -9.9124 -4.5961 H 0 0 0 0 0 0 -4.1919 -8.1890 -4.2340 H 0 0 0 0 0 0 -3.0582 -10.4703 -2.5850 H 0 0 0 0 0 0 -4.1186 -9.1968 -2.0131 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01324845 > -7.98239 > 8.91305e-05 > 1 > 7_R_8_6_30 > 7_R_8_6_30 > ZINC01324845-1540 $$$$ ZINC01324847 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5333 -4.0535 -2.0897 C 0 0 0 0 0 0 -2.1093 -4.1861 -0.6695 C 0 0 1 0 0 0 -3.0314 -4.7642 -0.7552 H 0 0 0 0 0 0 -1.1568 -4.9762 0.2531 C 0 0 0 0 0 0 -1.7400 -5.1395 1.6661 C 0 0 0 0 0 0 -2.1007 -3.7798 2.2839 C 0 0 0 0 0 0 -3.0567 -2.9926 1.3712 C 0 0 0 0 0 0 -2.4884 -2.8180 -0.0520 C 0 0 1 0 0 0 -3.2655 -2.3692 -0.6756 H 0 0 0 0 0 0 -1.3326 -1.9266 -0.0369 N 0 0 0 0 0 0 -1.3721 -0.5967 -0.1760 C 0 0 0 0 0 0 -2.4145 0.0431 -0.2931 O 0 0 0 0 0 0 -0.0409 0.0948 -0.1036 C 0 0 0 0 0 0 0.0472 1.3815 0.4755 C 0 0 0 0 0 0 1.2847 2.0539 0.5402 C 0 0 0 0 0 0 2.4366 1.4394 0.0139 C 0 0 0 0 0 0 2.3612 0.1671 -0.5828 C 0 0 0 0 0 0 1.1230 -0.5044 -0.6444 C 0 0 0 0 0 0 4.0130 2.2869 0.0587 S 0 0 0 0 0 0 3.8247 3.6172 0.6546 O 0 0 0 0 0 0 5.0351 1.3636 0.5687 O 0 0 0 0 0 0 4.3542 2.5223 -1.6005 N 0 0 1 0 0 0 3.5447 3.4844 -2.3428 C 0 0 0 0 0 0 4.0955 3.6734 -3.7174 C 0 0 0 0 0 0 4.4508 2.7037 -4.6210 C 0 0 0 0 0 0 4.9422 3.2342 -5.8498 C 0 0 0 0 0 0 4.9531 4.6041 -5.8677 C 0 0 0 0 0 0 4.3578 5.2700 -4.3721 S 0 0 0 0 0 0 -0.5745 -3.5351 -2.0959 H 0 0 0 0 0 0 -1.3793 -5.0336 -2.5421 H 0 0 0 0 0 0 -2.2137 -3.4986 -2.7366 H 0 0 0 0 0 0 -0.9620 -5.9617 -0.1720 H 0 0 0 0 0 0 -0.1894 -4.4767 0.3142 H 0 0 0 0 0 0 -2.6301 -5.7691 1.6239 H 0 0 0 0 0 0 -1.0268 -5.6612 2.3057 H 0 0 0 0 0 0 -2.5609 -3.9268 3.2617 H 0 0 0 0 0 0 -1.1936 -3.2000 2.4589 H 0 0 0 0 0 0 -3.2811 -2.0195 1.8110 H 0 0 0 0 0 0 -4.0103 -3.5193 1.3125 H 0 0 0 0 0 0 -0.4321 -2.3490 0.1144 H 0 0 0 0 0 0 -0.8414 1.8532 0.8730 H 0 0 0 0 0 0 1.3539 3.0357 0.9863 H 0 0 0 0 0 0 3.2572 -0.2772 -0.9923 H 0 0 0 0 0 0 1.0742 -1.4729 -1.1209 H 0 0 0 0 0 0 5.3495 2.6960 -1.7242 H 0 0 0 0 0 0 2.5127 3.1355 -2.3925 H 0 0 0 0 0 0 3.5350 4.4362 -1.8086 H 0 0 0 0 0 0 4.3757 1.6411 -4.4393 H 0 0 0 0 0 0 5.2650 2.6007 -6.6639 H 0 0 0 0 0 0 5.2717 5.2638 -6.6625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01324847 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -18.8609 > 9.05489e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_23_45 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_23_45 > ZINC01324847-1541 $$$$ ZINC01324849 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.3518 0.3359 -0.6912 C 0 0 0 0 0 0 0.3816 1.8653 -0.8606 C 0 0 2 0 0 0 1.4177 2.1542 -1.0461 H 0 0 0 0 0 0 -0.0648 2.5666 0.4374 C 0 0 0 0 0 0 -0.0252 4.0966 0.3012 C 0 0 0 0 0 0 -0.8785 4.5668 -0.8854 C 0 0 0 0 0 0 -0.4423 3.8798 -2.1877 C 0 0 0 0 0 0 -0.4778 2.3433 -2.0566 C 0 0 1 0 0 0 -1.5115 2.0350 -1.8803 H 0 0 0 0 0 0 -0.0065 1.7279 -3.2910 N 0 0 0 0 0 0 -0.7663 1.4391 -4.3542 C 0 0 0 0 0 0 -1.9622 1.7108 -4.4293 O 0 0 0 0 0 0 -0.0292 0.8329 -5.5121 C 0 0 0 0 0 0 1.0379 -0.0743 -5.3015 C 0 0 0 0 0 0 1.7471 -0.6033 -6.3986 C 0 0 0 0 0 0 1.3833 -0.2312 -7.7067 C 0 0 0 0 0 0 0.2951 0.6320 -7.9310 C 0 0 0 0 0 0 -0.4136 1.1586 -6.8325 C 0 0 0 0 0 0 2.3510 -0.7988 -9.1018 S 0 0 0 0 0 0 3.3728 -1.7432 -8.6269 O 0 0 0 0 0 0 1.4490 -1.1535 -10.2056 O 0 0 0 0 0 0 3.1732 0.6242 -9.5865 N 0 0 1 0 0 0 4.1842 1.1994 -8.6958 C 0 0 0 0 0 0 3.5852 2.2214 -7.7817 C 0 0 0 0 0 0 2.6622 3.1896 -8.0885 C 0 0 0 0 0 0 2.2855 3.9842 -6.9662 C 0 0 0 0 0 0 2.9345 3.6186 -5.8166 C 0 0 0 0 0 0 4.0200 2.2839 -6.0917 S 0 0 0 0 0 0 0.7531 -0.1789 -1.5640 H 0 0 0 0 0 0 0.9470 0.0242 0.1675 H 0 0 0 0 0 0 -0.6662 -0.0233 -0.5357 H 0 0 0 0 0 0 -1.0768 2.2520 0.6974 H 0 0 0 0 0 0 0.5734 2.2603 1.2674 H 0 0 0 0 0 0 1.0056 4.4285 0.1688 H 0 0 0 0 0 0 -0.3814 4.5610 1.2217 H 0 0 0 0 0 0 -0.8058 5.6497 -0.9927 H 0 0 0 0 0 0 -1.9296 4.3469 -0.6920 H 0 0 0 0 0 0 0.5633 4.2095 -2.4516 H 0 0 0 0 0 0 -1.0956 4.1997 -3.0013 H 0 0 0 0 0 0 0.9724 1.5042 -3.3596 H 0 0 0 0 0 0 1.3267 -0.3644 -4.3019 H 0 0 0 0 0 0 2.5810 -1.2726 -6.2448 H 0 0 0 0 0 0 0.0309 0.9013 -8.9433 H 0 0 0 0 0 0 -1.2409 1.8343 -7.0007 H 0 0 0 0 0 0 3.5048 0.5143 -10.5420 H 0 0 0 0 0 0 4.6750 0.4084 -8.1263 H 0 0 0 0 0 0 4.9590 1.6693 -9.3018 H 0 0 0 0 0 0 2.2393 3.3411 -9.0713 H 0 0 0 0 0 0 1.5623 4.7837 -7.0436 H 0 0 0 0 0 0 2.8452 4.0523 -4.8310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01324849 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > -18.8201 > 0.000122331 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_23_45 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_23_45 > ZINC01324849-1542 $$$$ ZINC01324850 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6770 7.5076 1.4696 C 0 0 0 0 0 0 -2.6693 8.1869 0.5252 C 0 0 1 0 0 0 -2.9871 7.9789 -0.4981 H 0 0 0 0 0 0 -2.6938 9.7169 0.7111 C 0 0 0 0 0 0 -1.7089 10.4217 -0.2346 C 0 0 0 0 0 0 -0.2840 9.8799 -0.0511 C 0 0 0 0 0 0 -0.2429 8.3562 -0.2384 C 0 0 0 0 0 0 -1.2309 7.6432 0.7071 C 0 0 2 0 0 0 -0.9218 7.8362 1.7375 H 0 0 0 0 0 0 -1.2023 6.2053 0.4665 N 0 0 0 0 0 0 -0.3771 5.3367 1.0629 C 0 0 0 0 0 0 0.5028 5.6690 1.8541 O 0 0 0 0 0 0 -0.5498 3.9040 0.6501 C 0 0 0 0 0 0 0.5810 3.0606 0.5657 C 0 0 0 0 0 0 0.4332 1.7006 0.2266 C 0 0 0 0 0 0 -0.8512 1.1786 -0.0129 C 0 0 0 0 0 0 -1.9873 2.0070 0.0642 C 0 0 0 0 0 0 -1.8366 3.3686 0.3981 C 0 0 0 0 0 0 -1.0380 -0.5726 -0.3430 S 0 0 0 0 0 0 -2.4702 -0.9030 -0.3828 O 0 0 0 0 0 0 -0.1477 -0.9500 -1.4485 O 0 0 0 0 0 0 -0.3958 -1.3036 1.0676 N 0 0 1 0 0 0 -1.0958 -1.1221 2.3413 C 0 0 0 0 0 0 -0.5296 0.0372 3.0952 C 0 0 0 0 0 0 0.7862 0.2783 3.4006 C 0 0 0 0 0 0 0.9861 1.5108 4.0887 C 0 0 0 0 0 0 -0.1826 2.1912 4.3063 C 0 0 0 0 0 0 -1.5562 1.3232 3.6792 S 0 0 0 0 0 0 -3.3958 7.6497 2.5138 H 0 0 0 0 0 0 -4.6778 7.9196 1.3377 H 0 0 0 0 0 0 -3.7450 6.4349 1.2896 H 0 0 0 0 0 0 -2.4463 9.9672 1.7440 H 0 0 0 0 0 0 -3.7002 10.0995 0.5362 H 0 0 0 0 0 0 -1.7235 11.4972 -0.0527 H 0 0 0 0 0 0 -2.0262 10.2809 -1.2689 H 0 0 0 0 0 0 0.0808 10.1348 0.9450 H 0 0 0 0 0 0 0.3927 10.3604 -0.7587 H 0 0 0 0 0 0 0.7716 7.9969 -0.0577 H 0 0 0 0 0 0 -0.4760 8.1126 -1.2759 H 0 0 0 0 0 0 -1.8536 5.8309 -0.2032 H 0 0 0 0 0 0 1.5643 3.4561 0.7798 H 0 0 0 0 0 0 1.2893 1.0437 0.1802 H 0 0 0 0 0 0 -2.9678 1.5869 -0.1063 H 0 0 0 0 0 0 -2.7181 3.9863 0.4895 H 0 0 0 0 0 0 -0.1802 -2.2785 0.8731 H 0 0 0 0 0 0 -2.1652 -0.9905 2.1680 H 0 0 0 0 0 0 -0.9873 -2.0291 2.9362 H 0 0 0 0 0 0 1.6055 -0.3740 3.1354 H 0 0 0 0 0 0 1.9667 1.8548 4.3854 H 0 0 0 0 0 0 -0.3194 3.1507 4.7852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01324850 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > -18.9839 > 0.000106382 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 22_R_19_23_45 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 22_R_19_23_45 > ZINC01324850-1543 $$$$ ZINC01324852 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2144 -2.1495 0.1356 C 0 0 0 0 0 0 0.7846 -0.8877 0.8058 C 0 0 2 0 0 0 0.3280 -0.8214 1.7952 H 0 0 0 0 0 0 0.3897 0.3883 0.0321 C 0 0 0 0 0 0 0.9306 1.6560 0.7129 C 0 0 0 0 0 0 2.4527 1.5812 0.9080 C 0 0 0 0 0 0 2.8501 0.3149 1.6861 C 0 0 0 0 0 0 2.3159 -0.9684 1.0181 C 0 0 2 0 0 0 2.5207 -1.8092 1.6854 H 0 0 0 0 0 0 2.9955 -1.2057 -0.2515 N 0 0 0 0 0 0 4.1126 -1.9227 -0.4169 C 0 0 0 0 0 0 4.7309 -2.4409 0.5104 O 0 0 0 0 0 0 4.6160 -2.0031 -1.8286 C 0 0 0 0 0 0 3.7162 -2.1005 -2.9181 C 0 0 0 0 0 0 4.2047 -2.2281 -4.2346 C 0 0 0 0 0 0 5.5939 -2.2634 -4.4619 C 0 0 0 0 0 0 6.4979 -2.1589 -3.3889 C 0 0 0 0 0 0 6.0074 -2.0369 -2.0732 C 0 0 0 0 0 0 6.2260 -2.5193 -6.1188 S 0 0 0 0 0 0 5.0987 -2.7694 -7.0290 O 0 0 0 0 0 0 7.2193 -1.4798 -6.4192 O 0 0 0 0 0 0 7.0921 -3.9915 -5.9802 N 0 0 1 0 0 0 6.3527 -5.2254 -5.7052 C 0 0 0 0 0 0 6.3147 -5.5031 -4.2374 C 0 0 0 0 0 0 7.3713 -5.5445 -3.3630 C 0 0 0 0 0 0 6.9752 -5.7856 -2.0149 C 0 0 0 0 0 0 5.6201 -5.9329 -1.8796 C 0 0 0 0 0 0 4.8034 -5.7894 -3.4112 S 0 0 0 0 0 0 0.5738 -2.2679 -0.8867 H 0 0 0 0 0 0 0.4935 -3.0461 0.6901 H 0 0 0 0 0 0 -0.8747 -2.1143 0.0983 H 0 0 0 0 0 0 -0.6965 0.4552 -0.0425 H 0 0 0 0 0 0 0.7605 0.3388 -0.9922 H 0 0 0 0 0 0 0.6743 2.5354 0.1205 H 0 0 0 0 0 0 0.4444 1.7872 1.6808 H 0 0 0 0 0 0 2.9514 1.5921 -0.0620 H 0 0 0 0 0 0 2.8028 2.4666 1.4398 H 0 0 0 0 0 0 2.4555 0.3799 2.7011 H 0 0 0 0 0 0 3.9350 0.2628 1.7914 H 0 0 0 0 0 0 2.5990 -0.7760 -1.0703 H 0 0 0 0 0 0 2.6488 -2.1095 -2.7521 H 0 0 0 0 0 0 3.5239 -2.3259 -5.0677 H 0 0 0 0 0 0 7.5593 -2.2065 -3.5836 H 0 0 0 0 0 0 6.7006 -1.9863 -1.2449 H 0 0 0 0 0 0 7.7295 -4.0824 -6.7678 H 0 0 0 0 0 0 5.3440 -5.1597 -6.1165 H 0 0 0 0 0 0 6.8434 -6.0528 -6.2179 H 0 0 0 0 0 0 8.4033 -5.3894 -3.6423 H 0 0 0 0 0 0 7.6867 -5.8309 -1.2026 H 0 0 0 0 0 0 5.0524 -6.1056 -0.9759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01324852 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > -21.715 > 0.000121147 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 22_R_19_23_45 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 22_R_19_23_45 > ZINC01324852-1544 $$$$ ZINC01325654 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.5672 -1.7837 2.0236 C 0 0 0 0 0 0 -10.8742 -1.1081 0.6745 C 0 0 0 0 0 0 -10.8649 0.4229 0.8379 C 0 0 0 0 0 0 -12.2888 -1.5359 0.2335 C 0 0 0 0 0 0 -9.8360 -1.5179 -0.3487 C 0 0 0 0 0 0 -10.0334 -2.1830 -1.5372 C 0 0 0 0 0 0 -8.5477 -2.4512 -2.4086 S 0 0 0 0 0 0 -7.6941 -1.6352 -1.1032 C 0 0 0 0 0 0 -8.4877 -1.2132 -0.1200 N 0 0 0 0 0 0 -6.3123 -1.3886 -0.9907 N 0 0 0 0 0 0 -5.3356 -1.7337 -1.8432 C 0 0 0 0 0 0 -5.5161 -2.3262 -2.9037 O 0 0 0 0 0 0 -3.9167 -1.3279 -1.4532 C 0 0 0 0 0 0 -3.5470 -1.5518 0.3143 S 0 0 0 0 0 0 -1.8380 -0.9548 0.3706 C 0 0 0 0 0 0 -1.3485 -1.0757 1.6723 N 0 0 0 0 0 0 -1.9382 -1.4580 2.3916 H 0 0 0 0 0 0 -0.1121 -0.7131 2.0419 C 0 0 0 0 0 0 0.2894 -0.8306 3.1980 O 0 0 0 0 0 0 0.7439 -0.1537 0.9448 C 0 0 0 0 0 0 2.0682 0.2698 1.1831 C 0 0 0 0 0 0 2.8394 0.7887 0.1248 C 0 0 0 0 0 0 2.2866 0.8831 -1.1675 C 0 0 0 0 0 0 0.9638 0.4601 -1.4052 C 0 0 0 0 0 0 0.1837 -0.0605 -0.3525 C 0 0 0 0 0 0 -1.1335 -0.4760 -0.6109 N 0 0 0 0 0 0 -9.5899 -1.4853 2.4045 H 0 0 0 0 0 0 -11.3060 -1.5216 2.7812 H 0 0 0 0 0 0 -10.5602 -2.8700 1.9277 H 0 0 0 0 0 0 -11.0717 0.9216 -0.1096 H 0 0 0 0 0 0 -11.6130 0.7544 1.5583 H 0 0 0 0 0 0 -9.8955 0.7796 1.1875 H 0 0 0 0 0 0 -12.3597 -2.6176 0.1133 H 0 0 0 0 0 0 -13.0395 -1.2426 0.9679 H 0 0 0 0 0 0 -12.5677 -1.0757 -0.7152 H 0 0 0 0 0 0 -10.9619 -2.5346 -1.9587 H 0 0 0 0 0 0 -6.0364 -0.9115 -0.1487 H 0 0 0 0 0 0 -3.7657 -0.2833 -1.7268 H 0 0 0 0 0 0 -3.2067 -1.9142 -2.0382 H 0 0 0 0 0 0 2.4897 0.1955 2.1759 H 0 0 0 0 0 0 3.8541 1.1134 0.3048 H 0 0 0 0 0 0 2.8782 1.2805 -1.9794 H 0 0 0 0 0 0 0.5490 0.5360 -2.4000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC01325654 > -61.8288 > 0.000107241 > 1 > ZINC01325654-1545 $$$$ ZINC01325654 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.5796 -0.5107 1.8865 C 0 0 0 0 0 0 -10.8104 -0.7633 0.3853 C 0 0 0 0 0 0 -10.7127 0.5617 -0.3928 C 0 0 0 0 0 0 -12.2364 -1.3227 0.2054 C 0 0 0 0 0 0 -9.7729 -1.7364 -0.1332 C 0 0 0 0 0 0 -9.9785 -2.9722 -0.7027 C 0 0 0 0 0 0 -8.4886 -3.7544 -1.1578 S 0 0 0 0 0 0 -7.6214 -2.3491 -0.5472 C 0 0 0 0 0 0 -8.4156 -1.3995 -0.0539 N 0 0 0 0 0 0 -6.2301 -2.1339 -0.5272 N 0 0 0 0 0 0 -5.2534 -2.9420 -0.9645 C 0 0 0 0 0 0 -5.4428 -4.0448 -1.4724 O 0 0 0 0 0 0 -3.8207 -2.4371 -0.8106 C 0 0 0 0 0 0 -3.6695 -0.7874 -0.0433 S 0 0 0 0 0 0 -1.9073 -0.5512 -0.0351 C 0 0 0 0 0 0 -1.1534 -1.5187 -0.5344 N 0 0 0 0 0 0 1.8701 -2.1052 -0.9870 H 0 0 0 0 0 0 0.1693 -1.3203 -0.5183 C 0 0 0 0 0 0 0.9536 -2.3113 -1.0304 O 0 0 0 0 0 0 0.7336 -0.1405 0.0039 C 0 0 0 0 0 0 2.1262 0.1060 0.0385 C 0 0 0 0 0 0 2.6092 1.3134 0.5784 C 0 0 0 0 0 0 1.7081 2.2698 1.0810 C 0 0 0 0 0 0 0.3242 2.0157 1.0424 C 0 0 0 0 0 0 -0.1824 0.8160 0.5075 C 0 0 0 0 0 0 -1.5037 0.5965 0.4814 N 0 0 0 0 0 0 -9.5957 -0.0769 2.0694 H 0 0 0 0 0 0 -11.3199 0.1760 2.2971 H 0 0 0 0 0 0 -10.6349 -1.4394 2.4554 H 0 0 0 0 0 0 -10.8637 0.4034 -1.4611 H 0 0 0 0 0 0 -11.4573 1.2824 -0.0543 H 0 0 0 0 0 0 -9.7323 1.0234 -0.2690 H 0 0 0 0 0 0 -12.3689 -2.2596 0.7477 H 0 0 0 0 0 0 -12.9867 -0.6246 0.5777 H 0 0 0 0 0 0 -12.4619 -1.5102 -0.8450 H 0 0 0 0 0 0 -10.9146 -3.4756 -0.8848 H 0 0 0 0 0 0 -5.9273 -1.2564 -0.1320 H 0 0 0 0 0 0 -3.3582 -2.4155 -1.7978 H 0 0 0 0 0 0 -3.2656 -3.1610 -0.2134 H 0 0 0 0 0 0 2.8369 -0.6116 -0.3407 H 0 0 0 0 0 0 3.6735 1.5097 0.6086 H 0 0 0 0 0 0 2.0767 3.1973 1.4959 H 0 0 0 0 0 0 -0.3745 2.7439 1.4258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC01325654 > -155.28 > 8.29246e-05 > 1 > ZINC01325654-1546 $$$$ ZINC01325654 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.6540 -2.6147 1.6474 C 0 0 0 0 0 0 -10.9491 -1.4015 0.7464 C 0 0 0 0 0 0 -10.9541 -0.1109 1.5861 C 0 0 0 0 0 0 -12.3543 -1.5848 0.1379 C 0 0 0 0 0 0 -9.8945 -1.3016 -0.3355 C 0 0 0 0 0 0 -10.0702 -1.3560 -1.6993 C 0 0 0 0 0 0 -8.5705 -1.1976 -2.5736 S 0 0 0 0 0 0 -7.7413 -1.0604 -1.0267 C 0 0 0 0 0 0 -8.5521 -1.1318 0.0274 N 0 0 0 0 0 0 -6.3628 -0.8894 -0.7944 N 0 0 0 0 0 0 -5.3734 -0.7929 -1.6953 C 0 0 0 0 0 0 -5.5356 -0.8421 -2.9117 O 0 0 0 0 0 0 -3.9495 -0.6093 -1.1665 C 0 0 0 0 0 0 -3.7967 -0.5466 0.6496 S 0 0 0 0 0 0 -2.0110 -0.3250 0.9566 C 0 0 0 0 0 0 -1.4960 -0.2342 2.1466 N 0 0 0 0 0 0 -1.6667 -0.3343 -1.1184 H 0 0 0 0 0 0 -0.1129 -0.0649 2.2872 C 0 0 0 0 0 0 0.4419 0.0283 3.3817 O 0 0 0 0 0 0 0.7298 0.0054 1.0301 C 0 0 0 0 0 0 2.1308 0.1745 1.0756 C 0 0 0 0 0 0 2.8716 0.2341 -0.1222 C 0 0 0 0 0 0 2.2172 0.1253 -1.3658 C 0 0 0 0 0 0 0.8195 -0.0436 -1.4190 C 0 0 0 0 0 0 0.0820 -0.1027 -0.2191 C 0 0 0 0 0 0 -1.2503 -0.2622 -0.2064 N 0 0 0 0 0 0 -9.6841 -2.5197 2.1369 H 0 0 0 0 0 0 -11.4043 -2.7254 2.4305 H 0 0 0 0 0 0 -10.6366 -3.5396 1.0700 H 0 0 0 0 0 0 -11.1523 0.7630 0.9648 H 0 0 0 0 0 0 -11.7138 -0.1429 2.3673 H 0 0 0 0 0 0 -9.9920 0.0495 2.0740 H 0 0 0 0 0 0 -12.4148 -2.4946 -0.4604 H 0 0 0 0 0 0 -13.1167 -1.6572 0.9141 H 0 0 0 0 0 0 -12.6245 -0.7449 -0.5032 H 0 0 0 0 0 0 -10.9903 -1.4797 -2.2485 H 0 0 0 0 0 0 -6.0978 -0.8339 0.1769 H 0 0 0 0 0 0 -3.5576 0.3156 -1.5907 H 0 0 0 0 0 0 -3.3477 -1.4346 -1.5479 H 0 0 0 0 0 0 2.6394 0.2587 2.0255 H 0 0 0 0 0 0 3.9439 0.3636 -0.0852 H 0 0 0 0 0 0 2.7905 0.1717 -2.2805 H 0 0 0 0 0 0 0.3330 -0.1254 -2.3799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC01325654 > -46.1563 > 0.000179084 > 1 > ZINC01325654-1547 $$$$ ZINC01325654 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.5796 -0.5107 1.8865 C 0 0 0 0 0 0 -10.8104 -0.7633 0.3853 C 0 0 0 0 0 0 -10.7127 0.5617 -0.3928 C 0 0 0 0 0 0 -12.2364 -1.3227 0.2054 C 0 0 0 0 0 0 -9.7729 -1.7364 -0.1332 C 0 0 0 0 0 0 -9.9785 -2.9722 -0.7027 C 0 0 0 0 0 0 -8.4886 -3.7544 -1.1578 S 0 0 0 0 0 0 -7.6214 -2.3491 -0.5472 C 0 0 0 0 0 0 -8.4156 -1.3995 -0.0539 N 0 0 0 0 0 0 -6.2301 -2.1339 -0.5272 N 0 0 0 0 0 0 -5.2534 -2.9420 -0.9645 C 0 0 0 0 0 0 -5.4428 -4.0448 -1.4724 O 0 0 0 0 0 0 -3.8207 -2.4371 -0.8106 C 0 0 0 0 0 0 -3.6695 -0.7874 -0.0433 S 0 0 0 0 0 0 -1.9073 -0.5512 -0.0351 C 0 0 0 0 0 0 -1.1534 -1.5187 -0.5344 N 0 0 0 0 0 0 1.8701 -2.1052 -0.9870 H 0 0 0 0 0 0 0.1693 -1.3203 -0.5183 C 0 0 0 0 0 0 0.9536 -2.3113 -1.0304 O 0 0 0 0 0 0 0.7336 -0.1405 0.0039 C 0 0 0 0 0 0 2.1262 0.1060 0.0385 C 0 0 0 0 0 0 2.6092 1.3134 0.5784 C 0 0 0 0 0 0 1.7081 2.2698 1.0810 C 0 0 0 0 0 0 0.3242 2.0157 1.0424 C 0 0 0 0 0 0 -0.1824 0.8160 0.5075 C 0 0 0 0 0 0 -1.5037 0.5965 0.4814 N 0 0 0 0 0 0 -9.5957 -0.0769 2.0694 H 0 0 0 0 0 0 -11.3199 0.1760 2.2971 H 0 0 0 0 0 0 -10.6349 -1.4394 2.4554 H 0 0 0 0 0 0 -10.8637 0.4034 -1.4611 H 0 0 0 0 0 0 -11.4573 1.2824 -0.0543 H 0 0 0 0 0 0 -9.7323 1.0234 -0.2690 H 0 0 0 0 0 0 -12.3689 -2.2596 0.7477 H 0 0 0 0 0 0 -12.9867 -0.6246 0.5777 H 0 0 0 0 0 0 -12.4619 -1.5102 -0.8450 H 0 0 0 0 0 0 -10.9146 -3.4756 -0.8848 H 0 0 0 0 0 0 -5.9273 -1.2564 -0.1320 H 0 0 0 0 0 0 -3.3582 -2.4155 -1.7978 H 0 0 0 0 0 0 -3.2656 -3.1610 -0.2134 H 0 0 0 0 0 0 2.8369 -0.6116 -0.3407 H 0 0 0 0 0 0 3.6735 1.5097 0.6086 H 0 0 0 0 0 0 2.0767 3.1973 1.4959 H 0 0 0 0 0 0 -0.3745 2.7439 1.4258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC01325654 > -155.28 > 8.29246e-05 > 1 > ZINC01325654-1548 $$$$ ZINC01329067 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1339 4.1532 -4.2422 C 0 0 0 0 0 0 -0.1223 3.7952 -3.4306 C 0 0 0 0 0 0 -1.1082 4.9721 -3.4236 C 0 0 0 0 0 0 -0.8235 2.5067 -3.9354 C 0 0 0 0 0 0 0.0377 1.2967 -3.8948 N 0 0 0 0 0 0 0.6436 0.8942 -5.0479 C 0 0 0 0 0 0 0.5210 1.4742 -6.1305 O 0 0 0 0 0 0 1.5156 -0.3225 -4.9555 C 0 0 0 0 0 0 2.2105 -0.8199 -6.0797 C 0 0 0 0 0 0 3.0220 -1.9645 -5.9566 C 0 0 0 0 0 0 3.1387 -2.6112 -4.7112 C 0 0 0 0 0 0 2.4453 -2.1144 -3.5904 C 0 0 0 0 0 0 1.6320 -0.9688 -3.7081 C 0 0 0 0 0 0 0.9527 -0.4947 -2.5837 N 0 0 0 0 0 0 0.2041 0.5635 -2.6787 C 0 0 0 0 0 0 -0.7224 1.2339 -1.2466 S 0 0 0 0 0 0 -0.2659 0.0489 0.0593 C 0 0 0 0 0 0 -0.8760 0.3552 1.4259 C 0 0 0 0 0 0 -1.1311 -0.5776 2.1829 O 0 0 0 0 0 0 -1.0881 1.6524 1.7155 N 0 0 0 0 0 0 -1.6349 2.2465 2.8874 C 0 0 0 0 0 0 -2.0479 3.5932 2.7905 C 0 0 0 0 0 0 -2.5859 4.2587 3.9089 C 0 0 0 0 0 0 -2.7110 3.5850 5.1378 C 0 0 0 0 0 0 -2.2950 2.2463 5.2499 C 0 0 0 0 0 0 -1.7545 1.5786 4.1321 C 0 0 0 0 0 0 -2.4169 1.6046 6.4470 O 0 0 0 0 0 0 1.9051 3.3881 -4.1525 H 0 0 0 0 0 0 0.9024 4.2663 -5.3023 H 0 0 0 0 0 0 1.5739 5.0898 -3.8983 H 0 0 0 0 0 0 0.1979 3.6471 -2.3996 H 0 0 0 0 0 0 -1.9803 4.7549 -2.8060 H 0 0 0 0 0 0 -0.6439 5.8752 -3.0259 H 0 0 0 0 0 0 -1.4627 5.1989 -4.4300 H 0 0 0 0 0 0 -1.1808 2.6936 -4.9500 H 0 0 0 0 0 0 -1.7577 2.3370 -3.4007 H 0 0 0 0 0 0 2.1211 -0.3237 -7.0362 H 0 0 0 0 0 0 3.5535 -2.3452 -6.8171 H 0 0 0 0 0 0 3.7600 -3.4896 -4.6148 H 0 0 0 0 0 0 2.5395 -2.6172 -2.6384 H 0 0 0 0 0 0 -0.5766 -0.9508 -0.2474 H 0 0 0 0 0 0 0.8190 0.0261 0.1654 H 0 0 0 0 0 0 -0.8821 2.2874 0.9601 H 0 0 0 0 0 0 -1.9622 4.1296 1.8566 H 0 0 0 0 0 0 -2.9044 5.2875 3.8265 H 0 0 0 0 0 0 -3.1243 4.0945 5.9965 H 0 0 0 0 0 0 -1.4293 0.5567 4.2487 H 0 0 0 0 0 0 -2.1526 0.6975 6.4162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01329067 > 4.64576 > 0.000135619 > 1 > ZINC01329067-1549 $$$$ ZINC01329397 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.0180 -0.5149 0.6335 C 0 0 0 0 0 0 -9.4160 0.4467 1.6650 C 0 0 0 0 0 0 -8.8465 1.6744 1.0380 C 0 0 0 0 0 0 -9.5834 2.7631 0.7929 N 0 0 0 0 0 0 -8.8495 3.7691 0.1798 N 0 0 0 0 0 0 -7.5809 3.4016 -0.0360 C 0 0 0 0 0 0 -7.1758 1.7777 0.4951 S 0 0 0 0 0 0 -6.6092 4.2210 -0.6520 N 0 0 0 0 0 0 -6.6931 5.4872 -1.0817 C 0 0 0 0 0 0 -7.6977 6.1907 -1.0231 O 0 0 0 0 0 0 -5.4171 6.0606 -1.6973 C 0 0 0 0 0 0 -3.9737 5.9996 -0.5863 S 0 0 0 0 0 0 -3.1202 4.4723 -0.8776 C 0 0 0 0 0 0 -1.7161 4.3226 -0.7146 C 0 0 0 0 0 0 -1.1910 3.0370 -0.9785 C 0 0 0 0 0 0 -2.0479 1.9936 -1.3735 C 0 0 0 0 0 0 -3.4169 2.2612 -1.4956 C 0 0 0 0 0 0 -3.9524 3.4719 -1.2461 N 0 0 0 0 0 0 -0.7819 5.3857 -0.2961 C 0 0 0 0 0 0 -1.1057 6.4903 0.4105 N 0 0 0 0 0 0 -2.0471 6.7324 0.6827 H 0 0 0 0 0 0 0.0428 7.2308 0.6185 C 0 0 0 0 0 0 0.3252 8.4482 1.2623 C 0 0 0 0 0 0 1.6553 8.9150 1.2803 C 0 0 0 0 0 0 2.6780 8.1657 0.6596 C 0 0 0 0 0 0 2.3790 6.9450 0.0158 C 0 0 0 0 0 0 1.0551 6.4607 -0.0144 C 0 0 0 0 0 0 0.5251 5.3119 -0.5753 N 0 0 0 0 0 0 -9.2665 -0.8453 -0.0838 H 0 0 0 0 0 0 -10.4316 -1.3992 1.1183 H 0 0 0 0 0 0 -10.8224 -0.0328 0.0763 H 0 0 0 0 0 0 -8.6302 -0.0532 2.2314 H 0 0 0 0 0 0 -10.1785 0.7457 2.3854 H 0 0 0 0 0 0 -5.6928 3.8004 -0.7839 H 0 0 0 0 0 0 -5.5995 7.1042 -1.9550 H 0 0 0 0 0 0 -5.1919 5.5451 -2.6312 H 0 0 0 0 0 0 -0.1331 2.8414 -0.8769 H 0 0 0 0 0 0 -1.6573 1.0073 -1.5794 H 0 0 0 0 0 0 -4.1044 1.4834 -1.7939 H 0 0 0 0 0 0 -0.4596 9.0185 1.7355 H 0 0 0 0 0 0 1.8945 9.8497 1.7703 H 0 0 0 0 0 0 3.6966 8.5290 0.6763 H 0 0 0 0 0 0 3.1559 6.3691 -0.4614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC01329397 > -48.0504 > 0.000128657 > 1 > ZINC01329397-1550 $$$$ ZINC01329397 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.0747 5.5678 -0.2915 C 0 0 0 0 0 0 -9.5318 4.6799 0.8345 C 0 0 0 0 0 0 -8.1990 4.0931 0.5093 C 0 0 0 0 0 0 -7.0484 4.7342 0.7580 N 0 0 0 0 0 0 -5.9427 4.0054 0.3518 N 0 0 0 0 0 0 -6.2917 2.8346 -0.2001 C 0 0 0 0 0 0 -8.0177 2.5440 -0.3105 S 0 0 0 0 0 0 -5.3373 1.9464 -0.7495 N 0 0 0 0 0 0 -4.0440 1.8517 -0.4076 C 0 0 0 0 0 0 -3.5620 2.3842 0.5950 O 0 0 0 0 0 0 -3.1250 1.0839 -1.3521 C 0 0 0 0 0 0 -1.7783 2.1600 -1.9199 S 0 0 0 0 0 0 -0.6958 2.2223 -0.5295 C 0 0 0 0 0 0 -0.4954 3.4044 0.2257 C 0 0 0 0 0 0 0.4241 3.3101 1.2919 C 0 0 0 0 0 0 1.0804 2.0929 1.5456 C 0 0 0 0 0 0 0.7918 0.9870 0.7294 C 0 0 0 0 0 0 -0.0818 1.0502 -0.2920 N 0 0 0 0 0 0 -1.2156 4.6673 -0.0209 C 0 0 0 0 0 0 -0.6620 5.8188 -0.4923 N 0 0 0 0 0 0 0.3040 5.9172 -0.7774 H 0 0 0 0 0 0 -1.6506 6.8037 -0.5358 C 0 0 0 0 0 0 -1.6066 8.1337 -0.9454 C 0 0 0 0 0 0 -2.8122 8.8640 -0.8540 C 0 0 0 0 0 0 -3.9980 8.2713 -0.3705 C 0 0 0 0 0 0 -4.0309 6.9222 0.0421 C 0 0 0 0 0 0 -2.8398 6.2109 -0.0528 C 0 0 0 0 0 0 -10.1970 5.0031 -1.2162 H 0 0 0 0 0 0 -11.0466 5.9839 -0.0248 H 0 0 0 0 0 0 -9.4005 6.4008 -0.4937 H 0 0 0 0 0 0 -10.2306 3.8685 1.0405 H 0 0 0 0 0 0 -9.4454 5.2568 1.7562 H 0 0 0 0 0 0 -5.6673 1.3594 -1.4994 H 0 0 0 0 0 0 -3.6730 0.7174 -2.2201 H 0 0 0 0 0 0 -2.7099 0.2152 -0.8390 H 0 0 0 0 0 0 0.6206 4.1662 1.9211 H 0 0 0 0 0 0 1.7866 1.9976 2.3592 H 0 0 0 0 0 0 1.2719 0.0345 0.8989 H 0 0 0 0 0 0 -0.7074 8.6047 -1.3180 H 0 0 0 0 0 0 -2.8316 9.9033 -1.1600 H 0 0 0 0 0 0 -4.9032 8.8640 -0.3137 H 0 0 0 0 0 0 -4.9459 6.4761 0.4130 H 0 0 0 0 0 0 -2.5260 4.8920 0.2605 N 0 3 0 0 0 0 -3.1592 4.1639 0.6088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01329397 > -33.8891 > 0.000125497 > 1 > ZINC01329397-1551 $$$$ ZINC01329699 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.4734 -1.9417 1.0870 C 0 0 0 0 0 0 0.7904 -0.5675 0.5250 C 0 0 0 0 0 0 1.9817 0.0805 0.9160 C 0 0 0 0 0 0 2.2728 1.3522 0.3944 C 0 0 0 0 0 0 1.4031 2.0075 -0.5163 C 0 0 0 0 0 0 0.2179 1.3475 -0.8969 C 0 0 0 0 0 0 -0.0940 0.0677 -0.3839 C 0 0 0 0 0 0 -1.3811 -0.6103 -0.8186 C 0 0 0 0 0 0 1.9083 3.2428 -0.8829 N 0 0 0 0 0 0 3.0582 3.3316 -0.2081 C 0 0 0 0 0 0 3.3161 2.2470 0.5554 N 0 0 0 0 0 0 4.1274 2.1211 1.1360 H 0 0 0 0 0 0 3.9303 4.5073 -0.3106 C 0 0 0 0 0 0 3.5802 5.5990 -1.1361 C 0 0 0 0 0 0 4.4399 6.7113 -1.2113 C 0 0 0 0 0 0 5.6195 6.6878 -0.4555 C 0 0 0 0 0 0 5.9786 5.6638 0.3381 N 0 0 0 0 0 0 5.1458 4.6036 0.4013 C 0 0 0 0 0 0 6.7381 8.0467 -0.5043 S 0 0 0 0 0 0 8.1143 7.6002 0.6096 C 0 0 0 0 0 0 9.2200 8.6488 0.7246 C 0 0 0 0 0 0 10.1779 8.4154 1.4571 O 0 0 0 0 0 0 9.0555 9.7683 0.0006 N 0 0 0 0 0 0 9.8830 10.9088 -0.1105 C 0 0 0 0 0 0 11.0443 11.0746 0.5288 N 0 0 0 0 0 0 11.6462 12.2980 0.2298 C 0 0 0 0 0 0 10.9199 13.0609 -0.6503 C 0 0 0 0 0 0 9.4464 12.2665 -1.1378 S 0 0 0 0 0 0 0.3868 -2.6724 0.2825 H 0 0 0 0 0 0 1.2516 -2.2864 1.7681 H 0 0 0 0 0 0 -0.4669 -1.9209 1.6384 H 0 0 0 0 0 0 2.6624 -0.3923 1.6065 H 0 0 0 0 0 0 -0.4422 1.8457 -1.5886 H 0 0 0 0 0 0 -1.1657 -1.5577 -1.3131 H 0 0 0 0 0 0 -2.0196 -0.8061 0.0431 H 0 0 0 0 0 0 -1.9443 0.0094 -1.5166 H 0 0 0 0 0 0 2.6636 5.5897 -1.7081 H 0 0 0 0 0 0 4.1968 7.5592 -1.8342 H 0 0 0 0 0 0 5.4694 3.8025 1.0491 H 0 0 0 0 0 0 7.7155 7.4106 1.6065 H 0 0 0 0 0 0 8.5603 6.6669 0.2647 H 0 0 0 0 0 0 8.2064 9.7856 -0.5436 H 0 0 0 0 0 0 12.5930 12.5423 0.6905 H 0 0 0 0 0 0 11.1636 14.0379 -1.0384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01329699 > -57.8147 > 0.000112698 > 1 > ZINC01329699-1552 $$$$ ZINC01329709 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1408 0.9657 0.2633 C 0 0 0 0 0 0 -0.7877 0.7348 1.6342 C 0 0 0 0 0 0 -2.1897 0.2372 1.5282 C 0 0 0 0 0 0 -2.4854 -1.0647 1.4218 N 0 0 0 0 0 0 -3.8497 -1.2889 1.3057 N 0 0 0 0 0 0 -4.5430 -0.1477 1.3099 C 0 0 0 0 0 0 -3.5757 1.3184 1.4595 S 0 0 0 0 0 0 -5.9442 -0.2398 1.1928 N 0 0 0 0 0 0 -6.8499 0.7477 1.1747 C 0 0 0 0 0 0 -6.5733 1.9413 1.2640 O 0 0 0 0 0 0 -8.3151 0.3369 1.0337 C 0 0 0 0 0 0 -8.6029 -1.4606 0.9137 S 0 0 0 0 0 0 -10.3451 -1.6617 0.7612 C 0 0 0 0 0 0 -10.9054 -2.9408 0.6470 C 0 0 0 0 0 0 -12.3042 -3.0457 0.5276 C 0 0 0 0 0 0 -13.0893 -1.8711 0.5268 C 0 0 0 0 0 0 -12.4062 -0.6415 0.6483 C 0 0 0 0 0 0 -11.0662 -0.5268 0.7634 N 0 0 0 0 0 0 -14.5499 -1.9426 0.4041 C 0 0 0 0 0 0 -15.3741 -0.8717 0.3942 N 0 0 0 0 0 0 -15.0843 0.0883 0.4690 H 0 0 0 0 0 0 -16.6725 -1.3314 0.2641 C 0 0 0 0 0 0 -17.9318 -0.7096 0.1948 C 0 0 0 0 0 0 -19.0810 -1.5146 0.0583 C 0 0 0 0 0 0 -18.9592 -2.9194 -0.0067 C 0 0 0 0 0 0 -17.6881 -3.5302 0.0642 C 0 0 0 0 0 0 -16.5257 -2.7442 0.2006 C 0 0 0 0 0 0 -15.1940 -3.1079 0.2896 N 0 0 0 0 0 0 -0.1122 0.0409 -0.3144 H 0 0 0 0 0 0 0.8827 1.3252 0.3696 H 0 0 0 0 0 0 -0.6974 1.7036 -0.3150 H 0 0 0 0 0 0 -0.2036 0.0128 2.2062 H 0 0 0 0 0 0 -0.7892 1.6611 2.2090 H 0 0 0 0 0 0 -6.3139 -1.1751 1.1119 H 0 0 0 0 0 0 -8.8667 0.7264 1.8897 H 0 0 0 0 0 0 -8.7251 0.8201 0.1464 H 0 0 0 0 0 0 -10.2809 -3.8219 0.6506 H 0 0 0 0 0 0 -12.7632 -4.0197 0.4380 H 0 0 0 0 0 0 -12.9496 0.2917 0.6542 H 0 0 0 0 0 0 -18.0236 0.3645 0.2446 H 0 0 0 0 0 0 -20.0600 -1.0569 0.0031 H 0 0 0 0 0 0 -19.8443 -3.5320 -0.1114 H 0 0 0 0 0 0 -17.5886 -4.6031 0.0150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC01329709 > -63.5997 > 9.24526e-05 > 1 > ZINC01329709-1553 $$$$ ZINC01329709 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.6155 1.8034 2.1606 C 0 0 0 0 0 0 -0.8687 0.3152 1.8920 C 0 0 0 0 0 0 -2.1664 0.0718 1.1977 C 0 0 0 0 0 0 -2.2840 0.0969 -0.1341 N 0 0 0 0 0 0 -3.5876 -0.1270 -0.5532 N 0 0 0 0 0 0 -4.4227 -0.2975 0.4779 C 0 0 0 0 0 0 -3.6750 -0.1963 2.0639 S 0 0 0 0 0 0 -5.8117 -0.5344 0.3438 N 0 0 0 0 0 0 -6.5533 -0.6670 -0.7682 C 0 0 0 0 0 0 -6.1226 -0.6117 -1.9154 O 0 0 0 0 0 0 -8.0480 -0.9113 -0.5701 C 0 0 0 0 0 0 -8.6223 -0.9000 1.1630 S 0 0 0 0 0 0 -10.3627 -1.1471 1.0873 C 0 0 0 0 0 0 -11.1408 -1.1420 2.2533 C 0 0 0 0 0 0 -12.5275 -1.3387 2.1306 C 0 0 0 0 0 0 -13.0988 -1.5390 0.8529 C 0 0 0 0 0 0 -12.2067 -1.5278 -0.2437 C 0 0 0 0 0 0 -10.8795 -1.3348 -0.1389 N 0 0 0 0 0 0 -14.5487 -1.7477 0.6688 C 0 0 0 0 0 0 -15.2971 -1.2659 -0.3634 N 0 0 0 0 0 0 -14.9442 -0.6946 -1.1221 H 0 0 0 0 0 0 -16.6206 -1.6688 -0.1869 C 0 0 0 0 0 0 -17.7607 -1.4408 -0.9520 C 0 0 0 0 0 0 -18.9643 -2.0062 -0.4774 C 0 0 0 0 0 0 -19.0037 -2.7627 0.7129 C 0 0 0 0 0 0 -17.8413 -2.9872 1.4826 C 0 0 0 0 0 0 -16.6603 -2.4251 1.0066 C 0 0 0 0 0 0 -0.5941 2.3686 1.2279 H 0 0 0 0 0 0 0.3407 1.9525 2.6622 H 0 0 0 0 0 0 -1.3957 2.2295 2.7917 H 0 0 0 0 0 0 -0.0641 -0.0947 1.2800 H 0 0 0 0 0 0 -0.8628 -0.2421 2.8289 H 0 0 0 0 0 0 -6.3282 -0.6136 1.2051 H 0 0 0 0 0 0 -8.5916 -0.1478 -1.1272 H 0 0 0 0 0 0 -8.3000 -1.8711 -1.0217 H 0 0 0 0 0 0 -10.6780 -0.9833 3.2177 H 0 0 0 0 0 0 -13.1460 -1.3273 3.0161 H 0 0 0 0 0 0 -12.5759 -1.6778 -1.2477 H 0 0 0 0 0 0 -17.7514 -0.8646 -1.8679 H 0 0 0 0 0 0 -19.8807 -1.8586 -1.0376 H 0 0 0 0 0 0 -19.9496 -3.1792 1.0401 H 0 0 0 0 0 0 -17.8930 -3.5704 2.3924 H 0 0 0 0 0 0 -15.3594 -2.4504 1.5093 N 0 3 0 0 0 0 -15.0517 -2.9295 2.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01329709 > -18.1102 > 0.000113158 > 1 > ZINC01329709-1554 $$$$ ZINC01329760 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -12.2562 -6.4907 1.1448 C 0 0 0 0 0 0 -11.5685 -5.2601 0.5812 C 0 0 0 0 0 0 -10.2306 -4.9908 0.9411 C 0 0 0 0 0 0 -9.5966 -3.8513 0.4182 C 0 0 0 0 0 0 -10.2620 -2.9597 -0.4636 C 0 0 0 0 0 0 -11.5972 -3.2423 -0.8132 C 0 0 0 0 0 0 -12.2538 -4.3835 -0.2983 C 0 0 0 0 0 0 -13.6932 -4.6530 -0.6993 C 0 0 0 0 0 0 -9.4296 -1.9193 -0.8379 N 0 0 0 0 0 0 -8.2862 -2.1769 -0.1962 C 0 0 0 0 0 0 -8.3346 -3.2998 0.5537 N 0 0 0 0 0 0 -7.5800 -3.6635 1.1100 H 0 0 0 0 0 0 -7.1133 -1.3034 -0.3175 C 0 0 0 0 0 0 -7.1529 -0.1460 -1.1268 C 0 0 0 0 0 0 -6.0095 0.6699 -1.2206 C 0 0 0 0 0 0 -4.8682 0.2951 -0.4994 C 0 0 0 0 0 0 -4.8009 -0.7998 0.2783 N 0 0 0 0 0 0 -5.9041 -1.5732 0.3594 C 0 0 0 0 0 0 -3.4051 1.2714 -0.5732 S 0 0 0 0 0 0 -2.1888 0.4322 0.4968 C 0 0 0 0 0 0 -0.8245 1.1154 0.5837 C 0 0 0 0 0 0 0.0482 0.6085 1.2862 O 0 0 0 0 0 0 -0.6693 2.2435 -0.1262 N 0 0 0 0 0 0 0.4571 3.0821 -0.2425 C 0 0 0 0 0 0 1.7188 2.9065 0.3911 C 0 0 0 0 0 0 2.4388 3.9794 -0.0511 C 0 0 0 0 0 0 1.6817 4.7436 -0.8829 O 0 0 0 0 0 0 0.4144 4.1611 -0.9993 N 0 0 0 0 0 0 3.8313 4.4435 0.1974 C 0 0 0 0 0 0 -12.5721 -7.1539 0.3391 H 0 0 0 0 0 0 -11.5941 -7.0556 1.8012 H 0 0 0 0 0 0 -13.1352 -6.2054 1.7232 H 0 0 0 0 0 0 -9.6989 -5.6500 1.6092 H 0 0 0 0 0 0 -12.1020 -2.5647 -1.4829 H 0 0 0 0 0 0 -13.7751 -5.6153 -1.2050 H 0 0 0 0 0 0 -14.3384 -4.6667 0.1794 H 0 0 0 0 0 0 -14.0701 -3.8871 -1.3775 H 0 0 0 0 0 0 -8.0472 0.1190 -1.6722 H 0 0 0 0 0 0 -6.0115 1.5603 -1.8317 H 0 0 0 0 0 0 -5.8104 -2.4425 0.9933 H 0 0 0 0 0 0 -2.0425 -0.5855 0.1339 H 0 0 0 0 0 0 -2.5998 0.3532 1.5036 H 0 0 0 0 0 0 -1.4783 2.5343 -0.6546 H 0 0 0 0 0 0 2.0410 2.1222 1.0597 H 0 0 0 0 0 0 4.3538 3.7671 0.8735 H 0 0 0 0 0 0 4.3921 4.4920 -0.7358 H 0 0 0 0 0 0 3.8307 5.4376 0.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01329760 > -68.0671 > 8.48764e-05 > 1 > ZINC01329760-1555 $$$$ ZINC01330035 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0371 0.1559 -1.7939 C 0 0 0 0 0 0 1.2380 -0.9345 -1.1003 C 0 0 0 0 0 0 1.7675 -1.5478 0.0533 C 0 0 0 0 0 0 1.0556 -2.5643 0.7158 C 0 0 0 0 0 0 -0.2097 -2.9747 0.2370 C 0 0 0 0 0 0 -0.7341 -2.3644 -0.9213 C 0 0 0 0 0 0 -0.0178 -1.3514 -1.6033 C 0 0 0 0 0 0 -0.5323 -0.6981 -2.7565 N 0 0 0 0 0 0 -1.4065 -1.1444 -3.6746 C 0 0 0 0 0 0 -1.9291 -2.2601 -3.6486 O 0 0 0 0 0 0 -1.7312 -0.1517 -4.7672 C 0 0 0 0 0 0 -0.6860 0.5375 -5.4505 C 0 0 0 0 0 0 -1.0179 1.4399 -6.4909 C 0 0 0 0 0 0 -2.3558 1.6535 -6.8543 C 0 0 0 0 0 0 -3.3843 0.9769 -6.1820 C 0 0 0 0 0 0 -3.0891 0.0703 -5.1346 C 0 0 0 0 0 0 -4.0825 -0.5804 -4.4285 O 0 0 0 0 0 0 -5.4104 -0.5582 -4.9309 C 0 0 0 0 0 0 0.6242 0.3117 -5.0693 O 0 0 0 0 0 0 1.6728 0.7948 -5.8982 C 0 0 0 0 0 0 -0.9899 -4.0020 0.8351 N 0 0 0 0 0 0 -0.9143 -4.5369 2.0670 C 0 0 0 0 0 0 -0.0820 -4.2182 2.9144 O 0 0 0 0 0 0 -1.8943 -5.6015 2.3835 C 0 0 0 0 0 0 -1.9279 -6.4742 3.4409 C 0 0 0 0 0 0 -3.0491 -7.3567 3.4104 C 0 0 0 0 0 0 -3.8655 -7.1425 2.3301 C 0 0 0 0 0 0 -3.2729 -5.8445 1.3279 S 0 0 0 0 0 0 2.2575 -0.1320 -2.8223 H 0 0 0 0 0 0 1.4791 1.0923 -1.8044 H 0 0 0 0 0 0 2.9856 0.3373 -1.2879 H 0 0 0 0 0 0 2.7299 -1.2469 0.4404 H 0 0 0 0 0 0 1.5041 -3.0176 1.5869 H 0 0 0 0 0 0 -1.7049 -2.6752 -1.2769 H 0 0 0 0 0 0 -0.1010 0.1774 -3.0062 H 0 0 0 0 0 0 -0.2620 1.9889 -7.0310 H 0 0 0 0 0 0 -2.5957 2.3447 -7.6491 H 0 0 0 0 0 0 -4.3995 1.1816 -6.4848 H 0 0 0 0 0 0 -6.0305 -1.2233 -4.3300 H 0 0 0 0 0 0 -5.8432 0.4407 -4.8673 H 0 0 0 0 0 0 -5.4549 -0.9100 -5.9626 H 0 0 0 0 0 0 1.5663 0.4446 -6.9260 H 0 0 0 0 0 0 1.7187 1.8845 -5.8880 H 0 0 0 0 0 0 2.6262 0.4235 -5.5225 H 0 0 0 0 0 0 -1.7500 -4.3516 0.2736 H 0 0 0 0 0 0 -1.1845 -6.4995 4.2251 H 0 0 0 0 0 0 -3.2132 -8.1040 4.1738 H 0 0 0 0 0 0 -4.7762 -7.6602 2.0632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC01330035 > 41.1201 > 6.25174e-05 > 1 > ZINC01330035-1556 $$$$ ZINC01330056 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.0218 -0.5742 -1.1375 C 0 0 0 0 0 0 -4.6752 -0.0441 -0.6735 C 0 0 0 0 0 0 -3.5365 -0.8656 -0.7991 C 0 0 0 0 0 0 -2.2736 -0.4100 -0.3806 C 0 0 0 0 0 0 -2.1298 0.8875 0.1612 C 0 0 0 0 0 0 -3.2717 1.7044 0.2938 C 0 0 0 0 0 0 -4.5507 1.2500 -0.1119 C 0 0 0 0 0 0 -5.7234 2.0513 -0.0156 N 0 0 0 0 0 0 -5.9654 3.1410 0.7339 C 0 0 0 0 0 0 -5.1594 3.6659 1.4995 O 0 0 0 0 0 0 -7.3523 3.6911 0.5606 C 0 0 0 0 0 0 -8.4603 2.8227 0.6831 C 0 0 0 0 0 0 -9.7693 3.3136 0.5388 C 0 0 0 0 0 0 -9.9841 4.6786 0.2794 C 0 0 0 0 0 0 -8.8893 5.5699 0.1603 C 0 0 0 0 0 0 -7.5716 5.0672 0.2931 C 0 0 0 0 0 0 -6.5080 5.9265 0.1693 O 0 0 0 0 0 0 -6.2049 6.2803 -1.1706 C 0 0 0 0 0 0 -9.0323 6.9208 -0.0814 O 0 0 0 0 0 0 -10.3406 7.4708 -0.1051 C 0 0 0 0 0 0 -0.8950 1.4243 0.6190 N 0 0 0 0 0 0 0.3656 1.0326 0.3602 C 0 0 0 0 0 0 0.6640 0.0620 -0.3334 O 0 0 0 0 0 0 1.4440 1.8246 0.9952 C 0 0 0 0 0 0 2.7815 1.5455 1.1146 C 0 0 0 0 0 0 3.5149 2.5693 1.7860 C 0 0 0 0 0 0 2.7278 3.6253 2.1665 C 0 0 0 0 0 0 1.0648 3.3839 1.7014 S 0 0 0 0 0 0 -6.4133 0.0366 -1.9513 H 0 0 0 0 0 0 -5.9408 -1.5993 -1.5004 H 0 0 0 0 0 0 -6.7387 -0.5695 -0.3159 H 0 0 0 0 0 0 -3.6203 -1.8585 -1.2164 H 0 0 0 0 0 0 -1.4306 -1.0769 -0.4822 H 0 0 0 0 0 0 -3.1447 2.6957 0.7006 H 0 0 0 0 0 0 -6.5104 1.7408 -0.5592 H 0 0 0 0 0 0 -8.3114 1.7766 0.9103 H 0 0 0 0 0 0 -10.6127 2.6456 0.6399 H 0 0 0 0 0 0 -11.0030 5.0195 0.1822 H 0 0 0 0 0 0 -6.0289 5.3937 -1.7812 H 0 0 0 0 0 0 -7.0025 6.8658 -1.6281 H 0 0 0 0 0 0 -5.2975 6.8836 -1.1888 H 0 0 0 0 0 0 -10.9295 7.0626 -0.9274 H 0 0 0 0 0 0 -10.8633 7.2995 0.8369 H 0 0 0 0 0 0 -10.2734 8.5487 -0.2524 H 0 0 0 0 0 0 -0.9650 2.2580 1.1807 H 0 0 0 0 0 0 3.2446 0.6434 0.7409 H 0 0 0 0 0 0 4.5790 2.4942 1.9599 H 0 0 0 0 0 0 3.0195 4.5284 2.6844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC01330056 > 34.2943 > 5.4374e-05 > 1 > ZINC01330056-1557 $$$$ ZINC01330057 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.0703 -0.6068 -1.2141 C 0 0 0 0 0 0 -4.7298 -0.0596 -0.7516 C 0 0 0 0 0 0 -3.6077 -0.9128 -0.7478 C 0 0 0 0 0 0 -2.3510 -0.4434 -0.3262 C 0 0 0 0 0 0 -2.1962 0.8989 0.0888 C 0 0 0 0 0 0 -3.3221 1.7485 0.0922 C 0 0 0 0 0 0 -4.5954 1.2822 -0.3189 C 0 0 0 0 0 0 -5.7543 2.1087 -0.3493 N 0 0 0 0 0 0 -6.0018 3.2791 0.2631 C 0 0 0 0 0 0 -5.1864 3.9257 0.9177 O 0 0 0 0 0 0 -7.3801 3.8193 0.0229 C 0 0 0 0 0 0 -8.4977 2.9586 -0.0472 C 0 0 0 0 0 0 -9.7912 3.4684 -0.2631 C 0 0 0 0 0 0 -9.9661 4.8683 -0.4005 C 0 0 0 0 0 0 -8.8579 5.7480 -0.3130 C 0 0 0 0 0 0 -7.5755 5.2102 -0.0968 C 0 0 0 0 0 0 -8.9413 7.1188 -0.4277 O 0 0 0 0 0 0 -10.2209 7.7044 -0.6157 C 0 0 0 0 0 0 -10.8120 2.5450 -0.3257 O 0 0 0 0 0 0 -12.1390 3.0191 -0.5029 C 0 0 0 0 0 0 -0.9669 1.4546 0.5396 N 0 0 0 0 0 0 0.2922 1.0054 0.3889 C 0 0 0 0 0 0 0.5938 -0.0472 -0.1707 O 0 0 0 0 0 0 1.3632 1.8409 0.9791 C 0 0 0 0 0 0 2.6842 1.5447 1.1989 C 0 0 0 0 0 0 3.4164 2.6233 1.7796 C 0 0 0 0 0 0 2.6455 3.7370 1.9907 C 0 0 0 0 0 0 0.9997 3.4833 1.4736 S 0 0 0 0 0 0 -6.4206 -0.0679 -2.0947 H 0 0 0 0 0 0 -5.9983 -1.6625 -1.4778 H 0 0 0 0 0 0 -6.8156 -0.5133 -0.4236 H 0 0 0 0 0 0 -3.7000 -1.9408 -1.0665 H 0 0 0 0 0 0 -1.5221 -1.1350 -0.3270 H 0 0 0 0 0 0 -3.1852 2.7719 0.4040 H 0 0 0 0 0 0 -6.5383 1.7377 -0.8585 H 0 0 0 0 0 0 -8.3804 1.8922 0.0788 H 0 0 0 0 0 0 -10.9516 5.2689 -0.5681 H 0 0 0 0 0 0 -6.7277 5.8776 -0.0238 H 0 0 0 0 0 0 -10.6790 7.3704 -1.5475 H 0 0 0 0 0 0 -10.8882 7.4809 0.2178 H 0 0 0 0 0 0 -10.1153 8.7878 -0.6710 H 0 0 0 0 0 0 -12.4400 3.6772 0.3134 H 0 0 0 0 0 0 -12.2513 3.5442 -1.4524 H 0 0 0 0 0 0 -12.8251 2.1722 -0.5125 H 0 0 0 0 0 0 -1.0365 2.3488 0.9986 H 0 0 0 0 0 0 3.1363 0.5926 0.9595 H 0 0 0 0 0 0 4.4683 2.5429 2.0150 H 0 0 0 0 0 0 2.9405 4.6884 2.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC01330057 > 14.7341 > 0.000114051 > 1 > ZINC01330057-1558 $$$$ ZINC01331371 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.9251 2.7098 -1.2998 C 0 0 0 0 0 0 -3.6517 3.3357 -0.7606 C 0 0 0 0 0 0 -3.6349 4.0925 0.4293 C 0 0 0 0 0 0 -2.3735 4.6051 0.8283 C 0 0 0 0 0 0 -2.0061 5.3434 1.8819 N 0 0 0 0 0 0 -0.6398 5.5626 1.7910 N 0 0 0 0 0 0 -0.1752 4.9653 0.6895 C 0 0 0 0 0 0 -1.2214 4.3563 0.0572 N 0 0 0 0 0 0 -1.3595 3.5972 -1.1097 C 0 0 0 0 0 0 -2.5503 3.1056 -1.4984 N 0 0 0 0 0 0 -0.3306 3.3115 -1.9154 N 0 0 0 0 0 0 1.5098 4.9584 0.1532 S 0 0 0 0 0 0 2.1817 6.1751 1.3391 C 0 0 0 0 0 0 3.6716 6.4708 1.1704 C 0 0 0 0 0 0 4.1269 7.5166 1.6251 O 0 0 0 0 0 0 4.3953 5.5425 0.5197 N 0 0 0 0 0 0 5.7816 5.5202 0.2078 C 0 0 0 0 0 0 6.2057 4.6017 -0.7771 C 0 0 0 0 0 0 7.5661 4.5099 -1.1306 C 0 0 0 0 0 0 8.5161 5.3308 -0.4971 C 0 0 0 0 0 0 8.1061 6.2415 0.4929 C 0 0 0 0 0 0 6.7464 6.3360 0.8489 C 0 0 0 0 0 0 9.8226 5.2406 -0.8372 F 0 0 0 0 0 0 -4.8801 4.3591 1.2645 C 0 0 0 0 0 0 -5.2817 3.1725 2.1240 C 0 0 0 0 0 0 -6.5188 2.5252 1.9168 C 0 0 0 0 0 0 -6.8839 1.4242 2.7157 C 0 0 0 0 0 0 -6.0167 0.9685 3.7273 C 0 0 0 0 0 0 -4.7847 1.6159 3.9417 C 0 0 0 0 0 0 -4.4186 2.7165 3.1432 C 0 0 0 0 0 0 -5.2862 1.9403 -0.6176 H 0 0 0 0 0 0 -5.7050 3.4598 -1.4281 H 0 0 0 0 0 0 -4.7559 2.2394 -2.2694 H 0 0 0 0 0 0 -0.4847 2.7669 -2.7511 H 0 0 0 0 0 0 0.6074 3.6409 -1.7374 H 0 0 0 0 0 0 1.6302 7.1111 1.2396 H 0 0 0 0 0 0 2.0211 5.8180 2.3569 H 0 0 0 0 0 0 3.8407 4.7823 0.1550 H 0 0 0 0 0 0 5.4923 3.9624 -1.2760 H 0 0 0 0 0 0 7.8866 3.8103 -1.8880 H 0 0 0 0 0 0 8.8382 6.8670 0.9815 H 0 0 0 0 0 0 6.4719 7.0382 1.6216 H 0 0 0 0 0 0 -4.7061 5.2132 1.9205 H 0 0 0 0 0 0 -5.7016 4.6542 0.6123 H 0 0 0 0 0 0 -7.1936 2.8669 1.1453 H 0 0 0 0 0 0 -7.8307 0.9293 2.5545 H 0 0 0 0 0 0 -6.2974 0.1248 4.3412 H 0 0 0 0 0 0 -4.1203 1.2701 4.7206 H 0 0 0 0 0 0 -3.4727 3.2107 3.3179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01331371 > -7.89538 > 0.000164981 > 1 > ZINC01331371-1559 $$$$ ZINC01331479 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 11.6074 -4.6374 -0.3191 C 0 0 0 0 0 0 10.2566 -3.9503 -0.2338 C 0 0 0 0 0 0 9.0487 -4.6770 -0.1892 C 0 0 0 0 0 0 7.8571 -3.9090 -0.1281 C 0 0 0 0 0 0 6.5684 -4.2676 -0.0796 N 0 0 0 0 0 0 5.8072 -3.1091 -0.0352 N 0 0 0 0 0 0 6.6247 -2.0501 -0.0554 C 0 0 0 0 0 0 7.9117 -2.5021 -0.1123 N 0 0 0 0 0 0 9.1677 -1.8879 -0.1548 C 0 0 0 0 0 0 10.3048 -2.6060 -0.2125 N 0 0 0 0 0 0 9.3249 -0.5599 -0.1401 N 0 0 0 0 0 0 6.1217 -0.3587 -0.0153 S 0 0 0 0 0 0 4.3168 -0.6134 0.0343 C 0 0 0 0 0 0 3.4771 0.6651 0.0762 C 0 0 0 0 0 0 4.0632 1.7502 0.0980 O 0 0 0 0 0 0 2.1203 0.6081 0.0878 N 0 0 0 0 0 0 1.3422 1.8582 0.1097 C 0 0 0 0 0 0 -0.1436 1.4505 0.0949 C 0 0 0 0 0 0 -0.0818 -0.0477 0.0800 C 0 0 0 0 0 0 1.2341 -0.5106 0.0767 C 0 0 0 0 0 0 1.4822 -1.9054 0.0675 C 0 0 0 0 0 0 0.3850 -2.7941 0.0585 C 0 0 0 0 0 0 -0.9403 -2.3066 0.0600 C 0 0 0 0 0 0 -1.1844 -0.9189 0.0713 C 0 0 0 0 0 0 8.9911 -6.1985 -0.2078 C 0 0 0 0 0 0 9.1997 -6.7830 -1.5945 C 0 0 0 0 0 0 8.2804 -6.4960 -2.6262 C 0 0 0 0 0 0 8.4702 -7.0333 -3.9139 C 0 0 0 0 0 0 9.5776 -7.8628 -4.1752 C 0 0 0 0 0 0 10.4939 -8.1571 -3.1472 C 0 0 0 0 0 0 10.3049 -7.6203 -1.8588 C 0 0 0 0 0 0 11.7027 -5.1672 -1.2668 H 0 0 0 0 0 0 12.4234 -3.9158 -0.2600 H 0 0 0 0 0 0 11.7357 -5.3490 0.4959 H 0 0 0 0 0 0 10.2489 -0.1575 -0.1833 H 0 0 0 0 0 0 8.5396 0.0782 -0.1072 H 0 0 0 0 0 0 4.0911 -1.2021 0.9231 H 0 0 0 0 0 0 4.0403 -1.1785 -0.8554 H 0 0 0 0 0 0 1.5858 2.4743 -0.7575 H 0 0 0 0 0 0 1.5788 2.4340 1.0061 H 0 0 0 0 0 0 -0.6572 1.8199 -0.7934 H 0 0 0 0 0 0 -0.6712 1.8037 0.9815 H 0 0 0 0 0 0 2.4646 -2.3446 0.0683 H 0 0 0 0 0 0 0.5620 -3.8602 0.0511 H 0 0 0 0 0 0 -1.7694 -2.9995 0.0532 H 0 0 0 0 0 0 -2.1949 -0.5364 0.0737 H 0 0 0 0 0 0 9.7251 -6.5996 0.4905 H 0 0 0 0 0 0 8.0213 -6.5337 0.1621 H 0 0 0 0 0 0 7.4251 -5.8629 -2.4333 H 0 0 0 0 0 0 7.7644 -6.8094 -4.7009 H 0 0 0 0 0 0 9.7223 -8.2750 -5.1634 H 0 0 0 0 0 0 11.3417 -8.7963 -3.3478 H 0 0 0 0 0 0 11.0139 -7.8546 -1.0780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01331479 > 30.0091 > 0.000105469 > 1 > ZINC01331479-1560 $$$$ ZINC01331509 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.8121 -3.0444 -0.1193 C 0 0 0 0 0 0 3.1394 -1.6838 -0.0977 C 0 0 0 0 0 0 1.7361 -1.5425 -0.0926 C 0 0 0 0 0 0 1.2401 -0.2131 -0.0895 C 0 0 0 0 0 0 -0.0076 0.2720 -0.0885 N 0 0 0 0 0 0 0.0751 1.6566 -0.0892 N 0 0 0 0 0 0 1.3639 2.0145 -0.0897 C 0 0 0 0 0 0 2.1256 0.8818 -0.0895 N 0 0 0 0 0 0 3.5000 0.6217 -0.0897 C 0 0 0 0 0 0 3.9820 -0.6350 -0.0920 N 0 0 0 0 0 0 4.4203 1.5920 -0.0869 N 0 0 0 0 0 0 1.9670 3.6715 -0.0898 S 0 0 0 0 0 0 0.3600 4.5302 -0.1441 C 0 0 0 0 0 0 0.4805 6.0573 -0.1959 C 0 0 0 0 0 0 1.5730 6.5720 -0.4353 O 0 0 0 0 0 0 -0.7743 6.8332 0.0475 C 0 0 0 0 0 0 -2.0448 6.2206 -0.1066 C 0 0 0 0 0 0 -3.2296 6.9532 0.1017 C 0 0 0 0 0 0 -3.1635 8.3106 0.4619 C 0 0 0 0 0 0 -1.9106 8.9319 0.6119 C 0 0 0 0 0 0 -0.7222 8.2046 0.4057 C 0 0 0 0 0 0 0.4569 8.8478 0.5781 F 0 0 0 0 0 0 0.7800 -2.7277 -0.0938 C 0 0 0 0 0 0 0.6330 -3.3697 -1.4629 C 0 0 0 0 0 0 0.0961 -2.6269 -2.5360 C 0 0 0 0 0 0 -0.0401 -3.2165 -3.8076 C 0 0 0 0 0 0 0.3563 -4.5522 -4.0112 C 0 0 0 0 0 0 0.8865 -5.2992 -2.9417 C 0 0 0 0 0 0 1.0230 -4.7105 -1.6694 C 0 0 0 0 0 0 3.5957 -3.5581 -1.0558 H 0 0 0 0 0 0 4.8959 -2.9519 -0.0355 H 0 0 0 0 0 0 3.4683 -3.6633 0.7088 H 0 0 0 0 0 0 5.4019 1.3594 -0.1031 H 0 0 0 0 0 0 4.1749 2.5739 -0.1013 H 0 0 0 0 0 0 -0.1846 4.1931 -1.0258 H 0 0 0 0 0 0 -0.2198 4.2470 0.7345 H 0 0 0 0 0 0 -2.1387 5.1838 -0.3945 H 0 0 0 0 0 0 -4.1913 6.4739 -0.0192 H 0 0 0 0 0 0 -4.0704 8.8759 0.6215 H 0 0 0 0 0 0 -1.8526 9.9744 0.8889 H 0 0 0 0 0 0 1.1100 -3.4629 0.6397 H 0 0 0 0 0 0 -0.2067 -2.4039 0.2397 H 0 0 0 0 0 0 -0.2143 -1.6017 -2.3877 H 0 0 0 0 0 0 -0.4503 -2.6433 -4.6266 H 0 0 0 0 0 0 0.2510 -5.0040 -4.9870 H 0 0 0 0 0 0 1.1874 -6.3251 -3.0981 H 0 0 0 0 0 0 1.4298 -5.2943 -0.8565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01331509 > 15.4661 > 7.87946e-05 > 1 > ZINC01331509-1561 $$$$ ZINC01332699 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.0847 -2.0341 0.4997 C 0 0 0 0 0 0 -3.0294 -2.7514 -0.3310 C 0 0 0 0 0 0 -3.3214 -3.8052 -0.8897 O 0 0 0 0 0 0 -1.8219 -2.1622 -0.3769 N 0 0 0 0 0 0 -0.6409 -2.5728 -1.0572 C 0 0 0 0 0 0 0.5722 -1.9717 -0.6619 C 0 0 0 0 0 0 1.7793 -2.3196 -1.2956 C 0 0 0 0 0 0 1.7871 -3.2644 -2.3380 C 0 0 0 0 0 0 0.5778 -3.8630 -2.7632 C 0 0 0 0 0 0 -0.6270 -3.5138 -2.1161 C 0 0 0 0 0 0 0.4954 -4.8327 -3.7993 N 0 0 0 0 0 0 1.3846 -5.1663 -4.7509 C 0 0 0 0 0 0 2.4887 -4.6446 -4.8872 O 0 0 0 0 0 0 0.9628 -6.2669 -5.7231 C 0 0 0 0 0 0 -0.7585 -6.8429 -5.5324 S 0 0 0 0 0 0 -0.9955 -8.0842 -6.7708 C 0 0 0 0 0 0 -2.2259 -8.7408 -6.9556 C 0 0 0 0 0 0 -3.3787 -8.4779 -6.1809 C 0 0 0 0 0 0 -4.5680 -9.1867 -6.4374 C 0 0 0 0 0 0 -4.6034 -10.1515 -7.4613 C 0 0 0 0 0 0 -3.4482 -10.4041 -8.2261 C 0 0 0 0 0 0 -2.2501 -9.7061 -7.9857 C 0 0 0 0 0 0 -1.1600 -9.9614 -8.7259 N 0 0 0 0 0 0 -0.0610 -9.2692 -8.4594 C 0 0 0 0 0 0 0.0862 -8.3499 -7.5162 N 0 0 0 0 0 0 1.1469 -9.5823 -9.2840 C 0 0 0 0 0 0 1.8831 -8.4813 -10.0189 C 0 0 0 0 0 0 1.0894 -9.4962 -10.7950 C 0 0 0 0 0 0 -3.7771 -1.9768 1.5437 H 0 0 0 0 0 0 -4.2503 -1.0251 0.1224 H 0 0 0 0 0 0 -5.0322 -2.5722 0.4548 H 0 0 0 0 0 0 -1.7292 -1.3324 0.1859 H 0 0 0 0 0 0 0.5927 -1.2448 0.1370 H 0 0 0 0 0 0 2.7067 -1.8636 -0.9811 H 0 0 0 0 0 0 2.7337 -3.5160 -2.7925 H 0 0 0 0 0 0 -1.5429 -3.9725 -2.4556 H 0 0 0 0 0 0 -0.3806 -5.3308 -3.8753 H 0 0 0 0 0 0 1.1009 -5.9008 -6.7408 H 0 0 0 0 0 0 1.6363 -7.1149 -5.5976 H 0 0 0 0 0 0 -3.3619 -7.7397 -5.3921 H 0 0 0 0 0 0 -5.4540 -8.9903 -5.8474 H 0 0 0 0 0 0 -5.5147 -10.6971 -7.6599 H 0 0 0 0 0 0 -3.4644 -11.1415 -9.0133 H 0 0 0 0 0 0 1.7339 -10.3828 -8.8387 H 0 0 0 0 0 0 1.4782 -7.4740 -9.9411 H 0 0 0 0 0 0 2.9680 -8.5470 -10.0553 H 0 0 0 0 0 0 1.6363 -10.2499 -11.3566 H 0 0 0 0 0 0 0.1489 -9.1738 -11.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01332699 > -111.224 > 0.000121791 > 1 > ZINC01332699-1562 $$$$ ZINC01338862 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.4922 18.5442 3.9533 C 0 0 0 0 0 0 7.5792 17.8994 2.5603 C 0 0 0 0 0 0 6.9919 16.4858 2.5179 C 0 0 0 0 0 0 7.0056 15.7898 3.5308 O 0 0 0 0 0 0 6.5052 16.0935 1.3279 N 0 0 0 0 0 0 5.8955 14.8620 0.9621 C 0 0 0 0 0 0 5.8035 14.5712 -0.4148 C 0 0 0 0 0 0 5.1983 13.3808 -0.8602 C 0 0 0 0 0 0 4.6587 12.4615 0.0699 C 0 0 0 0 0 0 4.7493 12.7524 1.4464 C 0 0 0 0 0 0 5.3542 13.9429 1.8918 C 0 0 0 0 0 0 4.0466 11.2322 -0.2949 N 0 0 0 0 0 0 3.5794 10.8164 -1.4854 C 0 0 0 0 0 0 3.6057 11.4845 -2.5158 O 0 0 0 0 0 0 2.9711 9.4141 -1.5283 C 0 0 0 0 0 0 2.7429 8.6259 0.1055 S 0 0 0 0 0 0 2.0344 7.0958 -0.4160 C 0 0 0 0 0 0 1.8424 6.7471 -1.6880 N 0 0 0 0 0 0 1.2794 5.4936 -1.6438 N 0 0 0 0 0 0 1.1963 5.1718 -0.3495 C 0 0 0 0 0 0 1.6307 6.1593 0.4643 N 0 0 0 0 0 0 1.6574 6.2069 1.9173 C 0 0 0 0 0 0 0.6257 3.9034 0.0888 C 0 0 0 0 0 0 -0.5569 3.3257 -0.2947 C 0 0 0 0 0 0 -0.7856 2.0611 0.3251 C 0 0 0 0 0 0 0.2337 1.6878 1.1630 C 0 0 0 0 0 0 1.5047 2.8816 1.1996 S 0 0 0 0 0 0 6.4608 18.5856 4.3055 H 0 0 0 0 0 0 8.0698 17.9794 4.6865 H 0 0 0 0 0 0 7.8816 19.5619 3.9383 H 0 0 0 0 0 0 8.6212 17.8475 2.2436 H 0 0 0 0 0 0 7.0586 18.5320 1.8407 H 0 0 0 0 0 0 6.6275 16.7537 0.5778 H 0 0 0 0 0 0 6.2042 15.2539 -1.1494 H 0 0 0 0 0 0 5.1671 13.1934 -1.9227 H 0 0 0 0 0 0 4.3480 12.0686 2.1798 H 0 0 0 0 0 0 5.3840 14.1311 2.9544 H 0 0 0 0 0 0 3.8854 10.5727 0.4526 H 0 0 0 0 0 0 3.6140 8.7857 -2.1457 H 0 0 0 0 0 0 2.0063 9.4765 -2.0333 H 0 0 0 0 0 0 2.6188 5.8399 2.2768 H 0 0 0 0 0 0 1.5098 7.2284 2.2673 H 0 0 0 0 0 0 0.8593 5.5898 2.3302 H 0 0 0 0 0 0 -1.2519 3.7675 -0.9945 H 0 0 0 0 0 0 -1.6742 1.4770 0.1308 H 0 0 0 0 0 0 0.3239 0.7839 1.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01338862 > -10.6188 > 9.72743e-05 > 1 > ZINC01338862-1563 $$$$ ZINC01338864 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.4477 19.7944 4.0059 C 0 0 0 0 0 0 7.6623 18.4761 3.9906 C 0 0 0 0 0 0 7.1964 18.0766 2.5774 C 0 0 0 0 0 0 6.4571 16.7345 2.5369 C 0 0 0 0 0 0 5.9234 16.2975 3.5543 O 0 0 0 0 0 0 6.4324 16.1230 1.3399 N 0 0 0 0 0 0 5.8447 14.8818 0.9710 C 0 0 0 0 0 0 5.6438 14.6462 -0.4048 C 0 0 0 0 0 0 5.0837 13.4350 -0.8533 C 0 0 0 0 0 0 4.7256 12.4266 0.0721 C 0 0 0 0 0 0 4.9281 12.6612 1.4475 C 0 0 0 0 0 0 5.4884 13.8722 1.8960 C 0 0 0 0 0 0 4.1418 11.1842 -0.2950 N 0 0 0 0 0 0 4.0720 10.5789 -1.4938 C 0 0 0 0 0 0 4.5410 11.0356 -2.5331 O 0 0 0 0 0 0 3.3626 9.2248 -1.5355 C 0 0 0 0 0 0 2.8700 8.5638 0.0966 S 0 0 0 0 0 0 2.1345 7.0461 -0.4239 C 0 0 0 0 0 0 2.0017 6.6683 -1.6951 N 0 0 0 0 0 0 1.3868 5.4395 -1.6503 N 0 0 0 0 0 0 1.2159 5.1593 -0.3549 C 0 0 0 0 0 0 1.6418 6.1529 0.4560 N 0 0 0 0 0 0 1.5855 6.2424 1.9062 C 0 0 0 0 0 0 0.5698 3.9275 0.0831 C 0 0 0 0 0 0 -0.6107 3.3849 -0.3543 C 0 0 0 0 0 0 -0.9261 2.1490 0.2852 C 0 0 0 0 0 0 0.0265 1.7617 1.1923 C 0 0 0 0 0 0 1.3404 2.9059 1.2718 S 0 0 0 0 0 0 8.7579 20.0484 5.0200 H 0 0 0 0 0 0 9.3466 19.7282 3.3922 H 0 0 0 0 0 0 7.8426 20.6197 3.6293 H 0 0 0 0 0 0 6.7973 18.5674 4.6500 H 0 0 0 0 0 0 8.2806 17.6816 4.4115 H 0 0 0 0 0 0 8.0605 18.0259 1.9140 H 0 0 0 0 0 0 6.5316 18.8428 2.1774 H 0 0 0 0 0 0 6.8565 16.6401 0.5874 H 0 0 0 0 0 0 5.9086 15.3956 -1.1359 H 0 0 0 0 0 0 4.9328 13.3077 -1.9145 H 0 0 0 0 0 0 4.6630 11.9106 2.1775 H 0 0 0 0 0 0 5.6413 13.9992 2.9570 H 0 0 0 0 0 0 3.7503 10.6340 0.4559 H 0 0 0 0 0 0 4.0237 8.5097 -2.0266 H 0 0 0 0 0 0 2.4781 9.3257 -2.1654 H 0 0 0 0 0 0 2.5087 5.8495 2.3321 H 0 0 0 0 0 0 1.4590 7.2788 2.2188 H 0 0 0 0 0 0 0.7404 5.6691 2.2875 H 0 0 0 0 0 0 -1.2451 3.8323 -1.1062 H 0 0 0 0 0 0 -1.8247 1.5943 0.0543 H 0 0 0 0 0 0 0.0457 0.8727 1.8074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01338864 > -5.8734 > 6.11965e-05 > 1 > ZINC01338864-1564 $$$$ ZINC01338867 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1970 6.2283 1.4820 C 0 0 0 0 0 0 1.5629 5.9951 0.0936 N 0 0 0 0 0 0 1.2256 4.9669 -0.7188 C 0 0 0 0 0 0 1.7863 5.0658 -1.9289 N 0 0 0 0 0 0 2.5012 6.2387 -1.9271 N 0 0 0 0 0 0 2.3354 6.7533 -0.7102 C 0 0 0 0 0 0 3.0475 8.2749 -0.1667 S 0 0 0 0 0 0 3.8084 8.8183 -1.7380 C 0 0 0 0 0 0 4.5295 10.1646 -1.6678 C 0 0 0 0 0 0 4.8478 10.7249 -2.7132 O 0 0 0 0 0 0 4.7616 10.6579 -0.4387 N 0 0 0 0 0 0 5.4064 11.8630 -0.0513 C 0 0 0 0 0 0 6.3074 12.5707 -0.8808 C 0 0 0 0 0 0 6.9275 13.7477 -0.4197 C 0 0 0 0 0 0 6.6681 14.2321 0.8839 C 0 0 0 0 0 0 5.7672 13.5260 1.7077 C 0 0 0 0 0 0 5.1501 12.3470 1.2480 C 0 0 0 0 0 0 7.2365 15.4256 1.4064 N 0 0 0 0 0 0 8.3620 16.0604 1.0370 C 0 0 0 0 0 0 9.1276 15.6619 0.1614 O 0 0 0 0 0 0 8.6263 17.3085 1.8156 C 0 0 0 0 0 0 9.3180 18.4482 1.0946 C 0 0 0 0 0 0 10.0709 17.6458 2.1262 C 0 0 0 0 0 0 0.3781 3.8347 -0.3434 C 0 0 0 0 0 0 -0.7049 3.7906 0.5000 C 0 0 0 0 0 0 -1.2709 2.4863 0.6192 C 0 0 0 0 0 0 -0.6131 1.5511 -0.1359 C 0 0 0 0 0 0 0.7161 2.2573 -1.0158 S 0 0 0 0 0 0 1.9504 6.8373 1.9810 H 0 0 0 0 0 0 0.2372 6.7427 1.5261 H 0 0 0 0 0 0 1.1283 5.2808 2.0163 H 0 0 0 0 0 0 4.5259 8.0679 -2.0718 H 0 0 0 0 0 0 3.0360 8.8841 -2.5055 H 0 0 0 0 0 0 4.3609 10.1011 0.3017 H 0 0 0 0 0 0 6.5452 12.2279 -1.8768 H 0 0 0 0 0 0 7.5970 14.2661 -1.0900 H 0 0 0 0 0 0 5.5467 13.8765 2.7051 H 0 0 0 0 0 0 4.4703 11.8218 1.9026 H 0 0 0 0 0 0 6.7571 15.8298 2.1933 H 0 0 0 0 0 0 7.8880 17.5849 2.5661 H 0 0 0 0 0 0 9.5956 18.3051 0.0510 H 0 0 0 0 0 0 9.0097 19.4586 1.3539 H 0 0 0 0 0 0 10.2762 18.1097 3.0884 H 0 0 0 0 0 0 10.8468 16.9719 1.7648 H 0 0 0 0 0 0 -1.1138 4.6410 1.0244 H 0 0 0 0 0 0 -2.1305 2.2842 1.2427 H 0 0 0 0 0 0 -0.8253 0.4959 -0.2390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01338867 > -6.24724 > 0.00012553 > 1 > ZINC01338867-1565 $$$$ ZINC01338890 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5626 15.7062 4.7280 C 0 0 0 0 0 0 3.7934 14.7360 3.5776 C 0 0 0 0 0 0 3.5776 13.5395 3.7506 O 0 0 0 0 0 0 4.2411 15.2820 2.4335 N 0 0 0 0 0 0 4.5491 14.6561 1.1927 C 0 0 0 0 0 0 5.3231 15.3946 0.2736 C 0 0 0 0 0 0 5.6592 14.8456 -0.9776 C 0 0 0 0 0 0 5.2174 13.5569 -1.3289 C 0 0 0 0 0 0 4.4222 12.8087 -0.4293 C 0 0 0 0 0 0 4.0972 13.3642 0.8269 C 0 0 0 0 0 0 3.9434 11.4975 -0.6981 N 0 0 0 0 0 0 3.8506 10.8282 -1.8605 C 0 0 0 0 0 0 4.1843 11.2800 -2.9530 O 0 0 0 0 0 0 3.2778 9.4120 -1.7893 C 0 0 0 0 0 0 2.6132 8.9354 -0.1544 S 0 0 0 0 0 0 2.0903 7.2920 -0.5274 C 0 0 0 0 0 0 2.2226 6.7086 -1.7185 N 0 0 0 0 0 0 1.6947 5.4478 -1.5700 N 0 0 0 0 0 0 1.3054 5.3587 -0.2947 C 0 0 0 0 0 0 1.5051 6.5035 0.3948 N 0 0 0 0 0 0 1.1754 6.8134 1.7768 C 0 0 0 0 0 0 0.6741 4.1536 0.2305 C 0 0 0 0 0 0 -0.3660 3.4375 -0.3030 C 0 0 0 0 0 0 -0.7101 2.2919 0.4749 C 0 0 0 0 0 0 0.0827 2.1451 1.5842 C 0 0 0 0 0 0 1.2790 3.4098 1.6904 S 0 0 0 0 0 0 2.8361 16.4688 4.4478 H 0 0 0 0 0 0 3.1776 15.1756 5.5995 H 0 0 0 0 0 0 4.4957 16.1923 5.0126 H 0 0 0 0 0 0 4.4242 16.2713 2.4748 H 0 0 0 0 0 0 5.6757 16.3854 0.5205 H 0 0 0 0 0 0 6.2613 15.4119 -1.6730 H 0 0 0 0 0 0 5.5052 13.1630 -2.2923 H 0 0 0 0 0 0 3.4840 12.7855 1.5002 H 0 0 0 0 0 0 3.5672 10.9904 0.0908 H 0 0 0 0 0 0 4.0650 8.7139 -2.0758 H 0 0 0 0 0 0 2.4875 9.3259 -2.5360 H 0 0 0 0 0 0 2.0294 6.5870 2.4152 H 0 0 0 0 0 0 0.9211 7.8683 1.8799 H 0 0 0 0 0 0 0.3168 6.2257 2.1015 H 0 0 0 0 0 0 -0.8794 3.6986 -1.2174 H 0 0 0 0 0 0 -1.5112 1.6235 0.1922 H 0 0 0 0 0 0 0.0478 1.3695 2.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC01338890 > -7.26902 > 6.56676e-05 > 1 > ZINC01338890-1566 $$$$ ZINC01338892 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0541 16.6736 2.0132 C 0 0 0 0 0 0 2.5050 16.8864 1.5514 C 0 0 0 0 0 0 3.1429 15.6165 0.9810 C 0 0 0 0 0 0 2.7719 14.5153 1.3818 O 0 0 0 0 0 0 4.1074 15.8104 0.0647 N 0 0 0 0 0 0 4.8815 14.8530 -0.6494 C 0 0 0 0 0 0 6.0627 15.3116 -1.2686 C 0 0 0 0 0 0 6.8733 14.4250 -2.0012 C 0 0 0 0 0 0 6.5076 13.0727 -2.1323 C 0 0 0 0 0 0 5.3152 12.5983 -1.5368 C 0 0 0 0 0 0 4.5128 13.4932 -0.7969 C 0 0 0 0 0 0 4.8769 11.2480 -1.6097 N 0 0 0 0 0 0 5.2536 10.2564 -2.4357 C 0 0 0 0 0 0 6.0924 10.3720 -3.3257 O 0 0 0 0 0 0 4.5669 8.9044 -2.2373 C 0 0 0 0 0 0 3.1860 8.9147 -1.0394 S 0 0 0 0 0 0 2.7231 7.2142 -1.1236 C 0 0 0 0 0 0 3.3191 6.3056 -1.8956 N 0 0 0 0 0 0 2.6550 5.1263 -1.6537 N 0 0 0 0 0 0 1.7243 5.4083 -0.7372 C 0 0 0 0 0 0 1.7067 6.7151 -0.3938 N 0 0 0 0 0 0 0.8214 7.4119 0.5256 C 0 0 0 0 0 0 0.8040 4.3909 -0.2427 C 0 0 0 0 0 0 0.0503 3.5030 -0.9658 C 0 0 0 0 0 0 -0.7237 2.6308 -0.1435 C 0 0 0 0 0 0 -0.5381 2.8592 1.1958 C 0 0 0 0 0 0 0.6034 4.1479 1.4752 S 0 0 0 0 0 0 1.0006 15.9455 2.8239 H 0 0 0 0 0 0 0.6186 17.6045 2.3757 H 0 0 0 0 0 0 0.4296 16.3072 1.1976 H 0 0 0 0 0 0 3.1116 17.2278 2.3905 H 0 0 0 0 0 0 2.5283 17.6757 0.7994 H 0 0 0 0 0 0 4.3440 16.7734 -0.1089 H 0 0 0 0 0 0 6.3659 16.3448 -1.1811 H 0 0 0 0 0 0 7.7826 14.7796 -2.4640 H 0 0 0 0 0 0 7.1603 12.4185 -2.6908 H 0 0 0 0 0 0 3.6019 13.1202 -0.3546 H 0 0 0 0 0 0 4.1325 10.9869 -0.9782 H 0 0 0 0 0 0 5.3207 8.1866 -1.9122 H 0 0 0 0 0 0 4.1984 8.5637 -3.2056 H 0 0 0 0 0 0 1.2661 7.4254 1.5207 H 0 0 0 0 0 0 0.6576 8.4368 0.1928 H 0 0 0 0 0 0 -0.1464 6.9125 0.5702 H 0 0 0 0 0 0 0.0357 3.4542 -2.0453 H 0 0 0 0 0 0 -1.3741 1.8741 -0.5595 H 0 0 0 0 0 0 -0.9887 2.3452 2.0334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01338892 > -5.07301 > 9.53593e-05 > 1 > ZINC01338892-1567 $$$$ ZINC01338895 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3996 18.4226 1.0689 C 0 0 0 0 0 0 1.0671 17.0629 0.8227 C 0 0 0 0 0 0 2.5588 17.1890 0.4584 C 0 0 0 0 0 0 3.2268 15.8431 0.1557 C 0 0 0 0 0 0 2.7481 14.8053 0.6088 O 0 0 0 0 0 0 4.3390 15.9044 -0.5974 N 0 0 0 0 0 0 5.1804 14.8515 -1.0545 C 0 0 0 0 0 0 6.4681 15.2059 -1.5076 C 0 0 0 0 0 0 7.3516 14.2202 -1.9846 C 0 0 0 0 0 0 6.9551 12.8708 -2.0241 C 0 0 0 0 0 0 5.6597 12.4982 -1.5945 C 0 0 0 0 0 0 4.7833 13.4928 -1.1099 C 0 0 0 0 0 0 5.1820 11.1594 -1.5898 N 0 0 0 0 0 0 5.6492 10.0687 -2.2221 C 0 0 0 0 0 0 6.6303 10.0589 -2.9613 O 0 0 0 0 0 0 4.8810 8.7661 -1.9946 C 0 0 0 0 0 0 3.3192 8.9501 -1.0626 S 0 0 0 0 0 0 2.8041 7.2628 -1.0337 C 0 0 0 0 0 0 3.4823 6.2557 -1.5836 N 0 0 0 0 0 0 2.7364 5.1291 -1.3292 N 0 0 0 0 0 0 1.6771 5.5391 -0.6253 C 0 0 0 0 0 0 1.6582 6.8774 -0.4395 N 0 0 0 0 0 0 0.6611 7.6985 0.2284 C 0 0 0 0 0 0 0.6432 4.6091 -0.1864 C 0 0 0 0 0 0 -0.0149 3.6596 -0.9244 C 0 0 0 0 0 0 -0.9539 2.9091 -0.1558 C 0 0 0 0 0 0 -0.9880 3.2900 1.1611 C 0 0 0 0 0 0 0.1444 4.5758 1.4871 S 0 0 0 0 0 0 -0.6522 18.2963 1.3278 H 0 0 0 0 0 0 0.8797 18.9561 1.8898 H 0 0 0 0 0 0 0.4478 19.0551 0.1820 H 0 0 0 0 0 0 0.5375 16.5389 0.0253 H 0 0 0 0 0 0 0.9582 16.4442 1.7153 H 0 0 0 0 0 0 3.1007 17.6602 1.2789 H 0 0 0 0 0 0 2.6639 17.8410 -0.4094 H 0 0 0 0 0 0 4.6425 16.8343 -0.8355 H 0 0 0 0 0 0 6.7966 16.2348 -1.4857 H 0 0 0 0 0 0 8.3406 14.4963 -2.3200 H 0 0 0 0 0 0 7.6639 12.1401 -2.3842 H 0 0 0 0 0 0 3.7954 13.1961 -0.7928 H 0 0 0 0 0 0 4.3311 10.9920 -1.0710 H 0 0 0 0 0 0 5.5373 8.0744 -1.4653 H 0 0 0 0 0 0 4.6673 8.3219 -2.9675 H 0 0 0 0 0 0 0.9310 7.8193 1.2776 H 0 0 0 0 0 0 0.6004 8.6804 -0.2409 H 0 0 0 0 0 0 -0.3210 7.2305 0.1606 H 0 0 0 0 0 0 0.1514 3.4838 -1.9777 H 0 0 0 0 0 0 -1.5567 2.1239 -0.5902 H 0 0 0 0 0 0 -1.5957 2.8894 1.9605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01338895 > -0.333741 > 0.000100298 > 1 > ZINC01338895-1568 $$$$ ZINC01338914 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.7621 12.2564 1.9508 C 0 0 0 0 0 0 4.6151 13.0253 0.9543 C 0 0 0 0 0 0 5.0954 14.3034 1.3103 C 0 0 0 0 0 0 5.8866 15.0565 0.4111 C 0 0 0 0 0 0 6.2061 14.4989 -0.8427 C 0 0 0 0 0 0 5.7331 13.2245 -1.2039 C 0 0 0 0 0 0 4.9247 12.4782 -0.3145 C 0 0 0 0 0 0 4.4265 11.1807 -0.6163 N 0 0 0 0 0 0 4.3431 10.5228 -1.7856 C 0 0 0 0 0 0 4.7267 10.9634 -2.8660 O 0 0 0 0 0 0 3.7202 9.1274 -1.7335 C 0 0 0 0 0 0 2.8809 8.7232 -0.1598 S 0 0 0 0 0 0 2.3013 7.1047 -0.5586 C 0 0 0 0 0 0 2.6058 6.4483 -1.6777 N 0 0 0 0 0 0 1.9582 5.2393 -1.5816 N 0 0 0 0 0 0 1.3322 5.2488 -0.4011 C 0 0 0 0 0 0 1.4929 6.4123 0.2672 N 0 0 0 0 0 0 0.9377 6.8203 1.5477 C 0 0 0 0 0 0 0.5177 4.1235 0.0427 C 0 0 0 0 0 0 -0.4594 3.4564 -0.6497 C 0 0 0 0 0 0 -1.0350 2.3834 0.0942 C 0 0 0 0 0 0 -0.4780 2.2410 1.3392 C 0 0 0 0 0 0 0.7766 3.4195 1.6200 S 0 0 0 0 0 0 6.4163 16.3450 0.6999 N 0 0 0 0 0 0 6.1027 17.2030 1.6863 C 0 0 0 0 0 0 5.2501 17.0100 2.5484 O 0 0 0 0 0 0 6.8795 18.5126 1.6930 C 0 0 0 0 0 0 4.2554 11.3282 2.2403 H 0 0 0 0 0 0 3.5865 12.8373 2.8567 H 0 0 0 0 0 0 2.7902 12.0175 1.5176 H 0 0 0 0 0 0 4.8489 14.6891 2.2874 H 0 0 0 0 0 0 6.8171 15.0425 -1.5479 H 0 0 0 0 0 0 6.0121 12.8395 -2.1725 H 0 0 0 0 0 0 4.0095 10.6808 0.1546 H 0 0 0 0 0 0 4.5083 8.3975 -1.9217 H 0 0 0 0 0 0 3.0045 9.0424 -2.5523 H 0 0 0 0 0 0 1.6344 6.5640 2.3458 H 0 0 0 0 0 0 0.7583 7.8953 1.5594 H 0 0 0 0 0 0 -0.0131 6.3173 1.7244 H 0 0 0 0 0 0 -0.7701 3.7029 -1.6550 H 0 0 0 0 0 0 -1.8210 1.7602 -0.3087 H 0 0 0 0 0 0 -0.7161 1.5124 2.1017 H 0 0 0 0 0 0 7.1043 16.6815 0.0465 H 0 0 0 0 0 0 6.6929 19.0735 0.7774 H 0 0 0 0 0 0 6.5725 19.1307 2.5374 H 0 0 0 0 0 0 7.9493 18.3243 1.7825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01338914 > -15.3926 > 5.51891e-05 > 1 > ZINC01338914-1569 $$$$ ZINC01338947 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6728 12.0515 2.7270 C 0 0 0 0 0 0 3.9448 12.7408 2.2615 C 0 0 0 0 0 0 4.2861 13.9938 2.8098 C 0 0 0 0 0 0 5.4552 14.6605 2.4015 C 0 0 0 0 0 0 6.3111 14.0729 1.4419 C 0 0 0 0 0 0 5.9632 12.8227 0.8893 C 0 0 0 0 0 0 4.7809 12.1499 1.2836 C 0 0 0 0 0 0 4.4043 10.8790 0.7661 N 0 0 0 0 0 0 4.7905 10.2474 -0.3559 C 0 0 0 0 0 0 5.6012 10.6940 -1.1640 O 0 0 0 0 0 0 4.1561 8.8813 -0.6177 C 0 0 0 0 0 0 2.7117 8.4961 0.4355 S 0 0 0 0 0 0 2.3105 6.9033 -0.2105 C 0 0 0 0 0 0 3.0281 6.2596 -1.1308 N 0 0 0 0 0 0 2.3732 5.0692 -1.3400 N 0 0 0 0 0 0 1.3237 5.0748 -0.5128 C 0 0 0 0 0 0 1.2236 6.2200 0.1977 N 0 0 0 0 0 0 0.2063 6.6198 1.1566 C 0 0 0 0 0 0 0.3775 3.9661 -0.4689 C 0 0 0 0 0 0 -0.2484 3.3410 -1.5162 C 0 0 0 0 0 0 -1.0967 2.2719 -1.0999 C 0 0 0 0 0 0 -1.0945 2.0900 0.2592 C 0 0 0 0 0 0 -0.0383 3.2255 1.0573 S 0 0 0 0 0 0 7.5046 14.6825 0.9636 N 0 0 0 0 0 0 8.2195 15.6922 1.4884 C 0 0 0 0 0 0 7.9536 16.2754 2.5358 O 0 0 0 0 0 0 9.4574 16.1035 0.7033 C 0 0 0 0 0 0 2.9073 11.1014 3.2076 H 0 0 0 0 0 0 2.1291 12.6643 3.4465 H 0 0 0 0 0 0 2.0091 11.8630 1.8825 H 0 0 0 0 0 0 3.6511 14.4593 3.5494 H 0 0 0 0 0 0 5.6712 15.6246 2.8372 H 0 0 0 0 0 0 6.6279 12.3797 0.1642 H 0 0 0 0 0 0 3.6809 10.3922 1.2741 H 0 0 0 0 0 0 4.9226 8.1190 -0.4742 H 0 0 0 0 0 0 3.8559 8.8389 -1.6655 H 0 0 0 0 0 0 0.5150 6.3259 2.1598 H 0 0 0 0 0 0 0.0597 7.6994 1.1280 H 0 0 0 0 0 0 -0.7448 6.1435 0.9185 H 0 0 0 0 0 0 -0.1204 3.6150 -2.5538 H 0 0 0 0 0 0 -1.6641 1.6796 -1.8041 H 0 0 0 0 0 0 -1.6349 1.3546 0.8389 H 0 0 0 0 0 0 7.8902 14.2704 0.1290 H 0 0 0 0 0 0 9.1868 16.4110 -0.3067 H 0 0 0 0 0 0 9.9545 16.9424 1.1916 H 0 0 0 0 0 0 10.1657 15.2771 0.6446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01338947 > -11.5875 > 0.000146428 > 1 > ZINC01338947-1570 $$$$ ZINC01338948 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.3220 16.6037 2.7132 C 0 0 0 0 0 0 9.4020 15.9739 1.6545 C 0 0 0 0 0 0 8.0111 15.6320 2.1966 C 0 0 0 0 0 0 7.5460 16.2787 3.1326 O 0 0 0 0 0 0 7.3875 14.6068 1.5913 N 0 0 0 0 0 0 6.1053 14.0463 1.8480 C 0 0 0 0 0 0 5.0847 14.7086 2.5680 C 0 0 0 0 0 0 3.8390 14.0861 2.7647 C 0 0 0 0 0 0 3.5856 12.8034 2.2380 C 0 0 0 0 0 0 4.5904 12.1369 1.4959 C 0 0 0 0 0 0 5.8463 12.7661 1.3153 C 0 0 0 0 0 0 4.2959 10.8389 0.9929 N 0 0 0 0 0 0 4.8884 10.1292 0.0171 C 0 0 0 0 0 0 5.8591 10.5113 -0.6322 O 0 0 0 0 0 0 4.2870 8.7563 -0.2838 C 0 0 0 0 0 0 2.6473 8.4595 0.4694 S 0 0 0 0 0 0 2.3475 6.8318 -0.1438 C 0 0 0 0 0 0 3.2223 6.1199 -0.8537 N 0 0 0 0 0 0 2.5947 4.9257 -1.1180 N 0 0 0 0 0 0 1.3984 4.9986 -0.5271 C 0 0 0 0 0 0 1.1833 6.1899 0.0737 N 0 0 0 0 0 0 0.0013 6.6644 0.7750 C 0 0 0 0 0 0 0.4359 3.9062 -0.6096 C 0 0 0 0 0 0 0.0227 3.2197 -1.7219 C 0 0 0 0 0 0 -0.9193 2.1906 -1.4230 C 0 0 0 0 0 0 -1.2004 2.1000 -0.0839 C 0 0 0 0 0 0 -0.3023 3.2741 0.8417 S 0 0 0 0 0 0 2.2268 12.1635 2.4705 C 0 0 0 0 0 0 11.3135 16.7971 2.3045 H 0 0 0 0 0 0 9.9201 17.5527 3.0710 H 0 0 0 0 0 0 10.4377 15.9470 3.5763 H 0 0 0 0 0 0 9.8728 15.0716 1.2630 H 0 0 0 0 0 0 9.2830 16.6598 0.8154 H 0 0 0 0 0 0 7.9238 14.1390 0.8784 H 0 0 0 0 0 0 5.2312 15.6973 2.9765 H 0 0 0 0 0 0 3.0770 14.6089 3.3241 H 0 0 0 0 0 0 6.6350 12.2664 0.7749 H 0 0 0 0 0 0 3.4711 10.3959 1.3697 H 0 0 0 0 0 0 4.9879 7.9962 0.0630 H 0 0 0 0 0 0 4.2081 8.6475 -1.3663 H 0 0 0 0 0 0 0.0903 6.4347 1.8368 H 0 0 0 0 0 0 -0.1093 7.7413 0.6488 H 0 0 0 0 0 0 -0.8924 6.1841 0.3764 H 0 0 0 0 0 0 0.3675 3.4223 -2.7259 H 0 0 0 0 0 0 -1.3449 1.5591 -2.1902 H 0 0 0 0 0 0 -1.8664 1.4111 0.4171 H 0 0 0 0 0 0 2.3311 11.2453 3.0491 H 0 0 0 0 0 0 1.5621 12.8306 3.0200 H 0 0 0 0 0 0 1.7481 11.9265 1.5197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01338948 > -9.37623 > 6.11838e-05 > 1 > ZINC01338948-1571 $$$$ ZINC01340063 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4079 1.0028 0.0408 C 0 0 0 0 0 0 1.9656 0.8722 -0.0917 N 0 0 0 0 0 0 1.0243 1.8214 -0.2678 C 0 0 0 0 0 0 -0.2187 1.3447 -0.3341 N 0 0 0 0 0 0 -0.0901 -0.0208 -0.2139 N 0 0 0 0 0 0 1.2192 -0.2489 -0.0745 C 0 0 0 0 0 0 1.9423 -1.8428 0.1127 S 0 0 0 0 0 0 0.4187 -2.8409 0.0761 C 0 0 0 0 0 0 0.6826 -4.3380 0.2237 C 0 0 0 0 0 0 1.8141 -4.8101 0.3440 O 0 0 0 0 0 0 -0.4500 -5.0522 0.2048 O 0 0 0 0 0 0 -0.3756 -6.4613 0.3316 C 0 0 0 0 0 0 1.3475 3.2778 -0.3441 C 0 0 0 0 0 0 1.5867 3.8610 0.9618 N 0 0 0 0 0 0 2.0895 5.0779 1.3652 C 0 0 0 0 0 0 2.1748 5.4450 2.6379 N 0 0 0 0 0 0 2.7172 6.7281 2.8080 C 0 0 0 0 0 0 3.0373 7.3069 1.5998 C 0 0 0 0 0 0 2.6740 6.2838 0.2367 S 0 0 0 0 0 0 2.8793 7.2894 4.1595 C 0 0 0 0 0 0 3.2902 8.6311 4.3349 C 0 0 0 0 0 0 3.4506 9.1721 5.6261 C 0 0 0 0 0 0 3.2022 8.3764 6.7598 C 0 0 0 0 0 0 2.7930 7.0397 6.5998 C 0 0 0 0 0 0 2.6331 6.5009 5.3080 C 0 0 0 0 0 0 3.8865 0.7335 -0.9008 H 0 0 0 0 0 0 3.6842 2.0228 0.3063 H 0 0 0 0 0 0 3.7698 0.3372 0.8251 H 0 0 0 0 0 0 -0.2420 -2.5187 0.8809 H 0 0 0 0 0 0 -0.1035 -2.6666 -0.8646 H 0 0 0 0 0 0 0.2099 -6.8941 -0.4807 H 0 0 0 0 0 0 0.0850 -6.7423 1.2797 H 0 0 0 0 0 0 -1.3763 -6.8916 0.2978 H 0 0 0 0 0 0 2.2180 3.4222 -0.9846 H 0 0 0 0 0 0 0.5147 3.7982 -0.8193 H 0 0 0 0 0 0 1.2097 3.3113 1.7208 H 0 0 0 0 0 0 3.4694 8.2785 1.4256 H 0 0 0 0 0 0 3.4827 9.2614 3.4808 H 0 0 0 0 0 0 3.7634 10.1992 5.7467 H 0 0 0 0 0 0 3.3244 8.7903 7.7505 H 0 0 0 0 0 0 2.6007 6.4251 7.4673 H 0 0 0 0 0 0 2.3190 5.4724 5.2040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01340063 > -36.5231 > 7.41594e-05 > 1 > ZINC01340063-1572 $$$$ ZINC01342467 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.4930 17.7369 1.9670 C 0 0 0 0 0 0 8.6199 17.4089 0.7448 C 0 0 0 0 0 0 7.9629 16.0284 0.8325 C 0 0 0 0 0 0 8.5151 15.1304 1.4641 O 0 0 0 0 0 0 6.7851 15.9030 0.1967 N 0 0 0 0 0 0 5.9326 14.7701 0.0855 C 0 0 0 0 0 0 4.6049 15.0007 -0.3305 C 0 0 0 0 0 0 3.7019 13.9314 -0.4819 C 0 0 0 0 0 0 4.1185 12.6028 -0.2316 C 0 0 0 0 0 0 5.4459 12.3717 0.1835 C 0 0 0 0 0 0 6.3489 13.4409 0.3346 C 0 0 0 0 0 0 3.2672 11.4710 -0.3451 N 0 0 0 0 0 0 2.0814 11.3376 -0.9651 C 0 0 0 0 0 0 1.5108 12.2364 -1.5777 O 0 0 0 0 0 0 1.4250 9.9584 -0.8930 C 0 0 0 0 0 0 2.4936 8.6355 -0.2217 S 0 0 0 0 0 0 1.3796 7.2726 -0.3633 C 0 0 0 0 0 0 0.1087 7.3804 -0.7454 N 0 0 0 0 0 0 -0.3946 6.1039 -0.7022 N 0 0 0 0 0 0 0.6133 5.3145 -0.3138 C 0 0 0 0 0 0 1.7526 6.0084 -0.0756 N 0 0 0 0 0 0 3.0474 5.5397 0.4031 C 0 0 0 0 0 0 4.0588 5.3499 -0.7381 C 0 0 0 0 0 0 0.4354 3.8726 -0.1336 C 0 0 0 0 0 0 1.3119 2.8388 -0.3563 C 0 0 0 0 0 0 0.7615 1.5586 -0.0499 C 0 0 0 0 0 0 -0.5299 1.6303 0.4019 C 0 0 0 0 0 0 -1.0990 3.2770 0.4554 S 0 0 0 0 0 0 9.9127 18.7397 1.8903 H 0 0 0 0 0 0 8.9150 17.6856 2.8905 H 0 0 0 0 0 0 10.3243 17.0362 2.0578 H 0 0 0 0 0 0 9.2269 17.4420 -0.1603 H 0 0 0 0 0 0 7.8505 18.1744 0.6396 H 0 0 0 0 0 0 6.4367 16.7474 -0.2263 H 0 0 0 0 0 0 4.2573 16.0032 -0.5312 H 0 0 0 0 0 0 2.6912 14.1586 -0.7853 H 0 0 0 0 0 0 5.7917 11.3683 0.3840 H 0 0 0 0 0 0 7.3597 13.2127 0.6369 H 0 0 0 0 0 0 3.6115 10.6094 0.0534 H 0 0 0 0 0 0 1.1021 9.6819 -1.8975 H 0 0 0 0 0 0 0.5262 10.0427 -0.2811 H 0 0 0 0 0 0 3.4319 6.2597 1.1265 H 0 0 0 0 0 0 2.9119 4.6120 0.9580 H 0 0 0 0 0 0 4.2688 6.2940 -1.2420 H 0 0 0 0 0 0 5.0053 4.9654 -0.3570 H 0 0 0 0 0 0 3.6948 4.6503 -1.4903 H 0 0 0 0 0 0 2.3173 2.9494 -0.7317 H 0 0 0 0 0 0 1.3236 0.6436 -0.1737 H 0 0 0 0 0 0 -1.1863 0.8246 0.7003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01342467 > -3.64988 > 7.46494e-05 > 1 > ZINC01342467-1573 $$$$ ZINC01342470 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.8683 5.0516 -0.4303 C 0 0 0 0 0 0 2.6818 5.4429 0.4643 C 0 0 0 0 0 0 1.5549 5.9586 -0.3034 N 0 0 0 0 0 0 0.4175 5.3363 -0.6975 C 0 0 0 0 0 0 -0.4155 6.1568 -1.3474 N 0 0 0 0 0 0 0.2111 7.3769 -1.4059 N 0 0 0 0 0 0 1.3698 7.2101 -0.7718 C 0 0 0 0 0 0 2.5659 8.4878 -0.5358 S 0 0 0 0 0 0 1.8257 9.7790 -1.5982 C 0 0 0 0 0 0 2.6380 11.0704 -1.7033 C 0 0 0 0 0 0 2.2230 11.9766 -2.4205 O 0 0 0 0 0 0 3.7658 11.1337 -0.9737 N 0 0 0 0 0 0 4.7188 12.1812 -0.8615 C 0 0 0 0 0 0 4.8727 13.2075 -1.8227 C 0 0 0 0 0 0 5.8563 14.2008 -1.6545 C 0 0 0 0 0 0 6.7123 14.1798 -0.5285 C 0 0 0 0 0 0 6.5544 13.1575 0.4300 C 0 0 0 0 0 0 5.5737 12.1618 0.2597 C 0 0 0 0 0 0 7.7076 15.1637 -0.2804 N 0 0 0 0 0 0 8.3305 15.9760 -1.1512 C 0 0 0 0 0 0 8.1428 15.9643 -2.3663 O 0 0 0 0 0 0 9.3138 16.8995 -0.5080 C 0 0 0 0 0 0 9.4964 18.2691 -1.1307 C 0 0 0 0 0 0 10.5755 17.2262 -1.2816 C 0 0 0 0 0 0 0.0665 3.9414 -0.4251 C 0 0 0 0 0 0 0.8616 2.8225 -0.3794 C 0 0 0 0 0 0 0.1393 1.6314 -0.0710 C 0 0 0 0 0 0 -1.1996 1.8552 0.1139 C 0 0 0 0 0 0 -1.6018 3.5387 -0.0931 S 0 0 0 0 0 0 3.5867 4.3059 -1.1735 H 0 0 0 0 0 0 4.2625 5.9161 -0.9657 H 0 0 0 0 0 0 4.6822 4.6366 0.1648 H 0 0 0 0 0 0 2.9904 6.2037 1.1821 H 0 0 0 0 0 0 2.3519 4.5938 1.0620 H 0 0 0 0 0 0 1.6913 9.3813 -2.6049 H 0 0 0 0 0 0 0.8341 10.0317 -1.2209 H 0 0 0 0 0 0 3.9177 10.3203 -0.3955 H 0 0 0 0 0 0 4.2509 13.2530 -2.7042 H 0 0 0 0 0 0 5.9311 14.9751 -2.4037 H 0 0 0 0 0 0 7.1903 13.1210 1.3021 H 0 0 0 0 0 0 5.4797 11.3861 1.0053 H 0 0 0 0 0 0 8.0264 15.2327 0.6715 H 0 0 0 0 0 0 9.4061 16.8417 0.5751 H 0 0 0 0 0 0 8.9122 18.5146 -2.0168 H 0 0 0 0 0 0 9.6769 19.1014 -0.4539 H 0 0 0 0 0 0 11.4916 17.3481 -0.7079 H 0 0 0 0 0 0 10.7051 16.7818 -2.2677 H 0 0 0 0 0 0 1.9249 2.8108 -0.5619 H 0 0 0 0 0 0 0.6205 0.6659 -0.0007 H 0 0 0 0 0 0 -1.9769 1.1420 0.3507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC01342470 > 2.55519 > 8.43864e-05 > 1 > ZINC01342470-1574 $$$$ ZINC01342485 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0389 7.5077 -0.2983 C 0 0 0 0 0 0 1.1890 6.8477 -1.0747 C 0 0 0 0 0 0 2.1415 6.1816 -0.1948 N 0 0 0 0 0 0 2.2576 4.8691 0.1216 C 0 0 0 0 0 0 3.2969 4.6276 0.9285 N 0 0 0 0 0 0 3.8846 5.8432 1.1763 N 0 0 0 0 0 0 3.1685 6.7292 0.4875 C 0 0 0 0 0 0 3.5141 8.4604 0.4369 S 0 0 0 0 0 0 4.7872 8.5390 1.7464 C 0 0 0 0 0 0 5.3146 9.9438 2.0377 C 0 0 0 0 0 0 5.9213 10.1480 3.0857 O 0 0 0 0 0 0 5.0642 10.8822 1.1078 N 0 0 0 0 0 0 5.4249 12.2574 1.0859 C 0 0 0 0 0 0 6.4940 12.7943 1.8406 C 0 0 0 0 0 0 6.8038 14.1638 1.7521 C 0 0 0 0 0 0 6.0614 15.0081 0.9062 C 0 0 0 0 0 0 5.0026 14.4835 0.1282 C 0 0 0 0 0 0 4.6917 13.1097 0.2314 C 0 0 0 0 0 0 4.1943 15.2774 -0.7331 N 0 0 0 0 0 0 4.4696 16.4681 -1.2929 C 0 0 0 0 0 0 5.5280 17.0766 -1.1661 O 0 0 0 0 0 0 3.3698 17.0623 -2.1621 C 0 0 0 0 0 0 1.4027 3.7899 -0.3757 C 0 0 0 0 0 0 0.0544 3.7792 -0.6370 C 0 0 0 0 0 0 -0.4143 2.5226 -1.1237 C 0 0 0 0 0 0 0.5822 1.5880 -1.2270 C 0 0 0 0 0 0 2.1204 2.2339 -0.7216 S 0 0 0 0 0 0 0.4074 8.2908 0.3653 H 0 0 0 0 0 0 -0.6764 7.9671 -0.9811 H 0 0 0 0 0 0 -0.5025 6.7868 0.3140 H 0 0 0 0 0 0 1.7225 7.5969 -1.6607 H 0 0 0 0 0 0 0.8046 6.1297 -1.7985 H 0 0 0 0 0 0 4.3756 8.1289 2.6696 H 0 0 0 0 0 0 5.6340 7.9106 1.4684 H 0 0 0 0 0 0 4.4849 10.5526 0.3498 H 0 0 0 0 0 0 7.0939 12.1744 2.4906 H 0 0 0 0 0 0 7.6163 14.5694 2.3370 H 0 0 0 0 0 0 6.3199 16.0564 0.8745 H 0 0 0 0 0 0 3.8800 12.7025 -0.3529 H 0 0 0 0 0 0 3.3094 14.8754 -0.9944 H 0 0 0 0 0 0 2.4529 17.1915 -1.5873 H 0 0 0 0 0 0 3.6730 18.0395 -2.5396 H 0 0 0 0 0 0 3.1660 16.4176 -3.0168 H 0 0 0 0 0 0 -0.6111 4.6158 -0.4914 H 0 0 0 0 0 0 -1.4519 2.3504 -1.3735 H 0 0 0 0 0 0 0.5132 0.5615 -1.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01342485 > 1.53636 > 7.70273e-05 > 1 > ZINC01342485-1575 $$$$ ZINC01342513 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8515 5.6412 0.3922 C 0 0 0 0 0 0 2.4716 6.0400 0.9381 C 0 0 0 0 0 0 1.5063 6.2919 -0.1249 N 0 0 0 0 0 0 0.5316 5.4904 -0.6188 C 0 0 0 0 0 0 -0.1964 6.0939 -1.5652 N 0 0 0 0 0 0 0.3369 7.3493 -1.7213 N 0 0 0 0 0 0 1.3374 7.4197 -0.8457 C 0 0 0 0 0 0 2.3565 8.8429 -0.6138 S 0 0 0 0 0 0 1.7423 9.8707 -1.9961 C 0 0 0 0 0 0 2.4500 11.2169 -2.1524 C 0 0 0 0 0 0 2.2793 11.8651 -3.1818 O 0 0 0 0 0 0 3.2308 11.6012 -1.1281 N 0 0 0 0 0 0 4.0300 12.7655 -0.9654 C 0 0 0 0 0 0 3.8317 13.9471 -1.7171 C 0 0 0 0 0 0 4.6404 15.0772 -1.4998 C 0 0 0 0 0 0 5.6526 15.0585 -0.5199 C 0 0 0 0 0 0 5.8529 13.8777 0.2330 C 0 0 0 0 0 0 5.0459 12.7400 0.0205 C 0 0 0 0 0 0 5.2926 11.4949 0.8572 C 0 0 0 0 0 0 6.4372 16.2358 -0.3738 N 0 0 0 0 0 0 7.2399 16.6083 0.6381 C 0 0 0 0 0 0 7.4243 15.9644 1.6672 O 0 0 0 0 0 0 7.9433 17.9475 0.4649 C 0 0 0 0 0 0 0.2325 4.1298 -0.1687 C 0 0 0 0 0 0 1.0779 3.1301 0.2462 C 0 0 0 0 0 0 0.3949 1.9337 0.6173 C 0 0 0 0 0 0 -0.9646 2.0340 0.4799 C 0 0 0 0 0 0 -1.4337 3.6039 -0.1152 S 0 0 0 0 0 0 4.5429 5.4248 1.2071 H 0 0 0 0 0 0 3.7963 4.7555 -0.2405 H 0 0 0 0 0 0 4.2888 6.4435 -0.2032 H 0 0 0 0 0 0 2.5577 6.9390 1.5495 H 0 0 0 0 0 0 2.0819 5.2704 1.6035 H 0 0 0 0 0 0 1.8523 9.3171 -2.9295 H 0 0 0 0 0 0 0.6770 10.0606 -1.8613 H 0 0 0 0 0 0 3.3035 10.9108 -0.3959 H 0 0 0 0 0 0 3.0563 14.0148 -2.4650 H 0 0 0 0 0 0 4.4637 15.9622 -2.0928 H 0 0 0 0 0 0 6.6317 13.8241 0.9784 H 0 0 0 0 0 0 5.5142 10.6409 0.2164 H 0 0 0 0 0 0 6.1371 11.6305 1.5337 H 0 0 0 0 0 0 4.4161 11.2617 1.4621 H 0 0 0 0 0 0 6.3473 16.9075 -1.1183 H 0 0 0 0 0 0 7.2159 18.7559 0.3924 H 0 0 0 0 0 0 8.5899 18.1490 1.3196 H 0 0 0 0 0 0 8.5608 17.9439 -0.4332 H 0 0 0 0 0 0 2.1531 3.2072 0.2903 H 0 0 0 0 0 0 0.9182 1.0535 0.9635 H 0 0 0 0 0 0 -1.7204 1.2878 0.6822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01342513 > -8.51574 > 8.16262e-05 > 1 > ZINC01342513-1576 $$$$ ZINC01342537 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.9297 5.5447 0.1261 C 0 0 0 0 0 0 2.6116 5.8936 0.8348 C 0 0 0 0 0 0 1.5472 6.2245 -0.1049 N 0 0 0 0 0 0 0.5265 5.4598 -0.5628 C 0 0 0 0 0 0 -0.2887 6.1326 -1.3828 N 0 0 0 0 0 0 0.2302 7.3990 -1.4901 N 0 0 0 0 0 0 1.3105 7.4058 -0.7120 C 0 0 0 0 0 0 2.3545 8.8097 -0.4721 S 0 0 0 0 0 0 1.4183 10.0418 -1.4472 C 0 0 0 0 0 0 2.0328 11.4417 -1.4662 C 0 0 0 0 0 0 1.3701 12.3777 -1.9057 O 0 0 0 0 0 0 3.2830 11.5492 -0.9843 N 0 0 0 0 0 0 4.1239 12.6874 -0.8461 C 0 0 0 0 0 0 3.9200 13.8881 -1.5681 C 0 0 0 0 0 0 4.7960 14.9770 -1.4073 C 0 0 0 0 0 0 5.8895 14.8782 -0.5289 C 0 0 0 0 0 0 6.1082 13.6849 0.1846 C 0 0 0 0 0 0 5.2341 12.5882 0.0291 C 0 0 0 0 0 0 5.4995 11.3140 0.8146 C 0 0 0 0 0 0 6.7222 15.9154 -0.3751 N 0 0 0 0 0 0 0.2690 4.0664 -0.1950 C 0 0 0 0 0 0 1.1478 3.0408 0.0546 C 0 0 0 0 0 0 0.5007 1.8156 0.3947 C 0 0 0 0 0 0 -0.8654 1.9202 0.3993 C 0 0 0 0 0 0 -1.3856 3.5300 -0.0206 S 0 0 0 0 0 0 4.3092 6.3931 -0.4443 H 0 0 0 0 0 0 4.6969 5.2673 0.8495 H 0 0 0 0 0 0 3.8091 4.7115 -0.5660 H 0 0 0 0 0 0 2.7605 6.7420 1.5038 H 0 0 0 0 0 0 2.2864 5.0723 1.4725 H 0 0 0 0 0 0 1.3309 9.6973 -2.4782 H 0 0 0 0 0 0 0.4056 10.1185 -1.0495 H 0 0 0 0 0 0 3.6429 10.6862 -0.6058 H 0 0 0 0 0 0 3.1002 13.9977 -2.2612 H 0 0 0 0 0 0 4.6179 15.8819 -1.9691 H 0 0 0 0 0 0 6.9518 13.6066 0.8544 H 0 0 0 0 0 0 5.6987 10.4829 0.1376 H 0 0 0 0 0 0 6.3624 11.4236 1.4719 H 0 0 0 0 0 0 4.6390 11.0619 1.4353 H 0 0 0 0 0 0 6.4992 16.8160 -0.7734 H 0 0 0 0 0 0 7.4209 15.9154 0.3531 H 0 0 0 0 0 0 2.2224 3.1192 -0.0006 H 0 0 0 0 0 0 1.0526 0.9132 0.6171 H 0 0 0 0 0 0 -1.6002 1.1568 0.6146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01342537 > -6.13922 > 7.97986e-05 > 1 > ZINC01342537-1577 $$$$ ZINC01342987 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3309 -0.4849 -2.9810 C 0 0 0 0 0 0 -1.3527 -0.9660 -1.9401 C 0 0 0 0 0 0 -2.3913 -1.9380 -2.5196 C 0 0 0 0 0 0 -0.6700 -1.5428 -0.7083 C 0 0 0 0 0 0 -0.8620 -0.9058 0.4385 N 0 0 0 0 0 0 -0.2671 -1.4004 1.5350 C 0 0 0 0 0 0 -0.4357 -0.7647 2.7792 C 0 0 0 0 0 0 0.1796 -1.2664 3.9423 C 0 0 0 0 0 0 0.9783 -2.4227 3.8687 C 0 0 0 0 0 0 1.1594 -3.0736 2.6332 C 0 0 0 0 0 0 0.5363 -2.5598 1.4731 C 0 0 0 0 0 0 0.6595 -3.1408 0.1982 C 0 0 0 0 0 0 0.0605 -2.6360 -0.8878 N 0 0 0 0 0 0 1.6203 -4.5985 -0.0951 S 0 0 0 0 0 0 1.4704 -4.9359 -1.8834 C 0 0 0 0 0 0 2.2334 -6.1645 -2.3747 C 0 0 0 0 0 0 2.0859 -6.5299 -3.5381 O 0 0 0 0 0 0 3.0217 -6.7817 -1.4772 N 0 0 0 0 0 0 3.8460 -7.9306 -1.6274 C 0 0 0 0 0 0 4.3143 -8.3963 -2.8783 C 0 0 0 0 0 0 5.1426 -9.5315 -2.9448 C 0 0 0 0 0 0 5.5203 -10.2067 -1.7696 C 0 0 0 0 0 0 5.0781 -9.7420 -0.5086 C 0 0 0 0 0 0 4.2383 -8.6080 -0.4521 C 0 0 0 0 0 0 5.4002 -10.3832 0.7204 N 0 0 0 0 0 0 6.4232 -11.2083 1.0023 C 0 0 0 0 0 0 7.3030 -11.5332 0.2105 O 0 0 0 0 0 0 6.4729 -11.7398 2.4282 C 0 0 0 0 0 0 0.2736 -1.3137 -3.3506 H 0 0 0 0 0 0 -0.8241 -0.0214 -3.8349 H 0 0 0 0 0 0 0.3458 0.2503 -2.5450 H 0 0 0 0 0 0 -1.9044 -0.0812 -1.6171 H 0 0 0 0 0 0 -3.1330 -2.2032 -1.7658 H 0 0 0 0 0 0 -2.9167 -1.4973 -3.3662 H 0 0 0 0 0 0 -1.9195 -2.8605 -2.8594 H 0 0 0 0 0 0 -1.0498 0.1212 2.8247 H 0 0 0 0 0 0 0.0387 -0.7643 4.8888 H 0 0 0 0 0 0 1.4524 -2.8095 4.7614 H 0 0 0 0 0 0 1.7744 -3.9601 2.5863 H 0 0 0 0 0 0 0.4161 -5.0620 -2.1315 H 0 0 0 0 0 0 1.8237 -4.0668 -2.4390 H 0 0 0 0 0 0 2.9668 -6.3788 -0.5531 H 0 0 0 0 0 0 4.0558 -7.8967 -3.8003 H 0 0 0 0 0 0 5.4907 -9.8870 -3.9035 H 0 0 0 0 0 0 6.1463 -11.0823 -1.8609 H 0 0 0 0 0 0 3.8897 -8.2513 0.5056 H 0 0 0 0 0 0 4.8047 -10.1570 1.4998 H 0 0 0 0 0 0 5.5583 -12.2817 2.6687 H 0 0 0 0 0 0 7.3132 -12.4247 2.5473 H 0 0 0 0 0 0 6.5991 -10.9225 3.1380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01342987 > -120.514 > 8.95963e-05 > 1 > ZINC01342987-1578 $$$$ ZINC01346653 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4640 0.0003 3.4386 C 0 0 0 0 0 0 -1.0910 1.1134 2.6616 C 0 0 0 0 0 0 -0.5978 1.7170 1.5308 C 0 0 0 0 0 0 -1.6524 2.9765 0.9453 S 0 0 0 0 0 0 -2.7403 2.6238 2.2869 C 0 0 0 0 0 0 -2.3150 1.6409 3.0824 N 0 0 0 0 0 0 -3.9645 3.2482 2.5936 N 0 0 0 0 0 0 -4.5791 4.2464 1.9427 C 0 0 0 0 0 0 -4.1396 4.7885 0.9317 O 0 0 0 0 0 0 -5.9131 4.7241 2.5142 C 0 0 0 0 0 0 -6.4564 3.8670 4.0298 S 0 0 0 0 0 0 -7.9950 4.6089 4.4612 C 0 0 0 0 0 0 -8.7265 4.2107 5.5859 C 0 0 0 0 0 0 -8.6379 3.2694 6.6550 C 0 0 0 0 0 0 -9.6778 3.3527 7.4489 N 0 0 0 0 0 0 -10.4729 4.3449 6.9446 N 0 0 0 0 0 0 -9.9335 4.9082 5.7854 C 0 0 0 0 0 0 -10.4204 5.8979 4.9906 N 0 0 0 0 0 0 -9.6141 6.1534 3.9673 C 0 0 0 0 0 0 -8.4536 5.5835 3.6618 N 0 0 0 0 0 0 -11.6922 4.6612 7.6069 C 0 0 0 0 0 0 -12.2220 5.9708 7.5777 C 0 0 0 0 0 0 -13.4277 6.2750 8.2397 C 0 0 0 0 0 0 -14.1292 5.2715 8.9514 C 0 0 0 0 0 0 -13.5967 3.9687 8.9852 C 0 0 0 0 0 0 -12.3919 3.6634 8.3236 C 0 0 0 0 0 0 -15.3121 5.4797 9.6253 O 0 0 0 0 0 0 -15.8753 6.7831 9.6035 C 0 0 0 0 0 0 -1.1168 -0.8722 3.4694 H 0 0 0 0 0 0 -0.2680 0.3027 4.4675 H 0 0 0 0 0 0 0.4837 -0.3117 3.0000 H 0 0 0 0 0 0 0.3191 1.5021 1.0033 H 0 0 0 0 0 0 -4.4402 2.8987 3.4107 H 0 0 0 0 0 0 -5.8374 5.7919 2.7210 H 0 0 0 0 0 0 -6.6794 4.6050 1.7477 H 0 0 0 0 0 0 -7.8609 2.5459 6.8586 H 0 0 0 0 0 0 -9.9438 6.9318 3.2950 H 0 0 0 0 0 0 -11.7078 6.7601 7.0502 H 0 0 0 0 0 0 -13.7917 7.2892 8.1858 H 0 0 0 0 0 0 -14.1200 3.1943 9.5265 H 0 0 0 0 0 0 -12.0094 2.6541 8.3676 H 0 0 0 0 0 0 -15.2071 7.5137 10.0614 H 0 0 0 0 0 0 -16.1137 7.0974 8.5865 H 0 0 0 0 0 0 -16.8038 6.7832 10.1743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01346653 > -122.904 > 6.14036e-05 > 1 > ZINC01346653-1579 $$$$ ZINC01350943 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1454 15.3710 3.2971 C 0 0 0 0 0 0 -2.0008 14.0062 2.9469 O 0 0 0 0 0 0 -2.8918 13.1105 3.4090 C 0 0 0 0 0 0 -3.8389 13.4099 4.1385 O 0 0 0 0 0 0 -2.6138 11.7179 2.9504 C 0 0 0 0 0 0 -3.4781 10.6728 3.3487 C 0 0 0 0 0 0 -3.2468 9.3481 2.9287 C 0 0 0 0 0 0 -2.1555 9.0482 2.0891 C 0 0 0 0 0 0 -1.2726 10.0829 1.7077 C 0 0 0 0 0 0 -1.5051 11.4076 2.1267 C 0 0 0 0 0 0 -1.9313 7.6904 1.7357 N 0 0 0 0 0 0 -1.6718 7.1580 0.5126 C 0 0 0 0 0 0 -1.6459 7.9667 -0.9509 S 0 0 0 0 0 0 -1.4585 5.8287 0.6607 N 0 0 0 0 0 0 -1.1441 4.8933 -0.4149 C 0 0 0 0 0 0 -1.4313 3.4596 0.0586 C 0 0 1 0 0 0 -2.5093 3.3338 0.1734 H 0 0 0 0 0 0 -0.9587 2.4005 -0.9391 C 0 0 0 0 0 0 -1.2787 2.5047 -2.3112 C 0 0 0 0 0 0 -0.8539 1.5145 -3.2181 C 0 0 0 0 0 0 -0.1147 0.4082 -2.7589 C 0 0 0 0 0 0 0.1939 0.2876 -1.3909 C 0 0 0 0 0 0 -0.2327 1.2769 -0.4808 C 0 0 0 0 0 0 0.0887 1.1432 0.9946 C 0 0 0 0 0 0 -0.8477 2.0016 1.8549 C 0 0 0 0 0 0 -0.8358 3.3301 1.3533 O 0 0 0 0 0 0 -3.1007 15.7629 2.9454 H 0 0 0 0 0 0 -2.0923 15.5023 4.3787 H 0 0 0 0 0 0 -1.3478 15.9581 2.8424 H 0 0 0 0 0 0 -4.3288 10.8860 3.9810 H 0 0 0 0 0 0 -3.9232 8.5682 3.2464 H 0 0 0 0 0 0 -0.4144 9.8678 1.0872 H 0 0 0 0 0 0 -0.8193 12.1781 1.8058 H 0 0 0 0 0 0 -2.0765 7.0376 2.4874 H 0 0 0 0 0 0 -1.4372 5.4136 1.5804 H 0 0 0 0 0 0 -0.0900 5.0025 -0.6735 H 0 0 0 0 0 0 -1.7262 5.1148 -1.3096 H 0 0 0 0 0 0 -1.8530 3.3418 -2.6800 H 0 0 0 0 0 0 -1.0968 1.6036 -4.2673 H 0 0 0 0 0 0 0.2118 -0.3503 -3.4559 H 0 0 0 0 0 0 0.7569 -0.5670 -1.0440 H 0 0 0 0 0 0 0.0227 0.0979 1.2979 H 0 0 0 0 0 0 1.1218 1.4570 1.1477 H 0 0 0 0 0 0 -1.8647 1.6057 1.8431 H 0 0 0 0 0 0 -0.5142 2.0002 2.8928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01350943 > 16_R_26_15_18_17 > 6.74224 > 5.16292e-05 > 1 > 16_R_26_15_18_17 > 16_R_26_15_18_17 > ZINC01350943-1580 $$$$ ZINC01350961 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2896 3.9036 1.9679 C 0 0 0 0 0 0 1.6356 4.1114 0.6873 N 0 0 0 0 0 0 0.7013 3.2819 0.0755 C 0 0 0 0 0 0 0.1027 2.0585 0.4319 C 0 0 0 0 0 0 -0.8331 1.4703 -0.4431 C 0 0 0 0 0 0 -1.1613 2.1051 -1.6595 C 0 0 0 0 0 0 -0.5572 3.3316 -2.0101 C 0 0 0 0 0 0 0.3816 3.9374 -1.1494 C 0 0 0 0 0 0 1.0864 5.1174 -1.2877 N 0 0 0 0 0 0 1.8076 5.1521 -0.1600 C 0 0 0 0 0 0 2.7563 6.2684 0.1658 C 0 0 0 0 0 0 2.6955 7.2139 -0.9399 N 0 0 0 0 0 0 3.4074 8.3586 -1.0378 C 0 0 0 0 0 0 4.4960 8.8889 0.1155 S 0 0 0 0 0 0 3.1042 8.9547 -2.2202 N 0 0 0 0 0 0 3.5679 10.1919 -2.7422 C 0 0 0 0 0 0 3.5155 11.3928 -1.9998 C 0 0 0 0 0 0 3.9382 12.6059 -2.5776 C 0 0 0 0 0 0 4.4029 12.6433 -3.9143 C 0 0 0 0 0 0 4.4281 11.4421 -4.6587 C 0 0 0 0 0 0 4.0068 10.2284 -4.0810 C 0 0 0 0 0 0 4.8613 13.9102 -4.5561 C 0 0 0 0 0 0 5.2585 13.9774 -5.7208 O 0 0 0 0 0 0 4.7945 14.9727 -3.7338 O 0 0 0 0 0 0 5.2045 16.2427 -4.2087 C 0 0 0 0 0 0 3.3701 3.8542 1.8290 H 0 0 0 0 0 0 2.0511 4.7256 2.6437 H 0 0 0 0 0 0 1.9547 2.9714 2.4224 H 0 0 0 0 0 0 0.3567 1.5766 1.3630 H 0 0 0 0 0 0 -1.3016 0.5301 -0.1828 H 0 0 0 0 0 0 -1.8801 1.6492 -2.3269 H 0 0 0 0 0 0 -0.8066 3.8190 -2.9395 H 0 0 0 0 0 0 2.4570 6.7468 1.0993 H 0 0 0 0 0 0 3.7662 5.8725 0.2803 H 0 0 0 0 0 0 2.0389 6.9279 -1.6567 H 0 0 0 0 0 0 2.5501 8.4120 -2.8624 H 0 0 0 0 0 0 3.1544 11.3918 -0.9813 H 0 0 0 0 0 0 3.8985 13.5044 -1.9790 H 0 0 0 0 0 0 4.7746 11.4478 -5.6829 H 0 0 0 0 0 0 4.0365 9.3248 -4.6722 H 0 0 0 0 0 0 5.0888 16.9887 -3.4227 H 0 0 0 0 0 0 6.2525 16.2246 -4.5105 H 0 0 0 0 0 0 4.6013 16.5511 -5.0637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01350961 > -12.3135 > 9.21871e-05 > 1 > ZINC01350961-1581 $$$$ ZINC01352522 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.8526 9.9735 1.9861 C 0 0 0 0 0 0 2.4808 11.0247 1.0854 C 0 0 0 0 0 0 2.5478 12.3604 1.5355 C 0 0 0 0 0 0 3.1227 13.3569 0.7262 C 0 0 0 0 0 0 3.6310 13.0220 -0.5412 C 0 0 0 0 0 0 3.5679 11.6925 -0.9986 C 0 0 0 0 0 0 2.9992 10.6793 -0.1883 C 0 0 0 0 0 0 2.8928 9.3214 -0.5981 N 0 0 0 0 0 0 3.4750 8.6598 -1.6131 C 0 0 0 0 0 0 4.2498 9.1591 -2.4251 O 0 0 0 0 0 0 3.1338 7.1745 -1.7370 C 0 0 0 0 0 0 2.0703 6.5158 -0.4070 S 0 0 0 0 0 0 1.8480 4.8017 -0.7682 C 0 0 0 0 0 0 1.0983 3.9363 0.0541 C 0 0 0 0 0 0 1.0349 2.6085 -0.4006 C 0 0 0 0 0 0 1.5946 2.0955 -1.5337 N 0 0 0 0 0 0 2.2728 3.0341 -2.1977 C 0 0 0 0 0 0 2.4274 4.3260 -1.8924 N 0 0 0 0 0 0 0.2720 2.0123 0.5845 N 0 0 0 0 0 0 -0.1187 2.9171 1.5318 N 0 0 0 0 0 0 0.3809 4.0804 1.2312 N 0 0 0 0 0 0 -0.1571 0.6284 0.6855 C 0 0 0 0 0 0 0.2504 -0.0070 2.0092 C 0 0 0 0 0 0 -0.7249 -0.2088 3.0105 C 0 0 0 0 0 0 -0.3720 -0.7929 4.2422 C 0 0 0 0 0 0 0.9600 -1.1795 4.4813 C 0 0 0 0 0 0 1.9376 -0.9789 3.4883 C 0 0 0 0 0 0 1.5897 -0.3943 2.2550 C 0 0 0 0 0 0 2.8228 -0.1599 1.0677 Cl 0 0 0 0 0 0 2.5665 9.1775 2.2006 H 0 0 0 0 0 0 1.5368 10.4014 2.9379 H 0 0 0 0 0 0 0.9746 9.5365 1.5095 H 0 0 0 0 0 0 2.1581 12.6300 2.5064 H 0 0 0 0 0 0 3.1716 14.3780 1.0761 H 0 0 0 0 0 0 4.0693 13.7848 -1.1679 H 0 0 0 0 0 0 3.9591 11.4787 -1.9813 H 0 0 0 0 0 0 2.3229 8.7303 -0.0112 H 0 0 0 0 0 0 4.0654 6.6082 -1.7576 H 0 0 0 0 0 0 2.6434 7.0127 -2.6971 H 0 0 0 0 0 0 2.7557 2.7075 -3.1078 H 0 0 0 0 0 0 -1.2396 0.5954 0.5614 H 0 0 0 0 0 0 0.2686 0.0612 -0.1433 H 0 0 0 0 0 0 -1.7492 0.0911 2.8410 H 0 0 0 0 0 0 -1.1232 -0.9414 5.0052 H 0 0 0 0 0 0 1.2331 -1.6263 5.4264 H 0 0 0 0 0 0 2.9608 -1.2721 3.6722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01352522 > -35.1026 > 9.06448e-05 > 1 > ZINC01352522-1582 $$$$ ZINC01353292 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1570 0.9897 -0.2405 C 0 0 0 0 0 0 -1.6024 1.5981 0.9622 O 0 0 0 0 0 0 -1.2081 2.8935 1.2283 C 0 0 0 0 0 0 -0.3788 3.6543 0.3702 C 0 0 0 0 0 0 -0.0248 4.9795 0.6962 C 0 0 0 0 0 0 -0.4776 5.5427 1.9102 C 0 0 0 0 0 0 -1.3063 4.7989 2.7841 C 0 0 0 0 0 0 -1.6661 3.4791 2.4307 C 0 0 0 0 0 0 -2.4829 2.7646 3.2680 O 0 0 0 0 0 0 -1.7703 1.9090 4.1446 C 0 0 0 0 0 0 -1.7867 5.2827 3.9838 O 0 0 0 0 0 0 -1.4383 6.6018 4.3746 C 0 0 0 0 0 0 0.8623 5.7558 -0.2304 C 0 0 0 0 0 0 1.7354 5.1886 -0.8828 O 0 0 0 0 0 0 0.5582 7.0582 -0.3405 N 0 0 0 0 0 0 1.2110 8.0578 -1.1127 C 0 0 0 0 0 0 2.5219 7.9383 -1.6232 C 0 0 0 0 0 0 3.0634 9.0082 -2.3578 C 0 0 0 0 0 0 2.3003 10.1764 -2.5574 C 0 0 0 0 0 0 1.0450 10.2727 -2.0730 N 0 0 0 0 0 0 0.5225 9.2559 -1.3676 C 0 0 0 0 0 0 2.9266 11.1866 -3.3240 N 0 0 0 0 0 0 2.6191 12.4919 -3.4236 C 0 0 0 0 0 0 1.7677 13.0797 -2.7596 O 0 0 0 0 0 0 3.4692 13.2335 -4.4144 C 0 0 0 0 0 0 3.6357 12.7206 -5.7232 C 0 0 0 0 0 0 4.4146 13.4142 -6.6702 C 0 0 0 0 0 0 5.0308 14.6294 -6.3180 C 0 0 0 0 0 0 4.8653 15.1493 -5.0201 C 0 0 0 0 0 0 4.0874 14.4597 -4.0696 C 0 0 0 0 0 0 3.9742 14.9765 -2.8229 F 0 0 0 0 0 0 -1.5554 -0.0231 -0.2990 H 0 0 0 0 0 0 -0.0690 0.9178 -0.2722 H 0 0 0 0 0 0 -1.5106 1.5335 -1.1175 H 0 0 0 0 0 0 -0.0019 3.2427 -0.5544 H 0 0 0 0 0 0 -0.1689 6.5440 2.1668 H 0 0 0 0 0 0 -2.4716 1.3904 4.7979 H 0 0 0 0 0 0 -1.2035 1.1558 3.5958 H 0 0 0 0 0 0 -1.0816 2.4755 4.7731 H 0 0 0 0 0 0 -0.3596 6.7106 4.4941 H 0 0 0 0 0 0 -1.8015 7.3395 3.6580 H 0 0 0 0 0 0 -1.8996 6.8237 5.3369 H 0 0 0 0 0 0 -0.2752 7.3434 0.1502 H 0 0 0 0 0 0 3.1298 7.0622 -1.4578 H 0 0 0 0 0 0 4.0674 8.9191 -2.7449 H 0 0 0 0 0 0 -0.4819 9.4042 -0.9985 H 0 0 0 0 0 0 3.7298 10.9017 -3.8556 H 0 0 0 0 0 0 3.1478 11.8014 -6.0152 H 0 0 0 0 0 0 4.5316 13.0201 -7.6701 H 0 0 0 0 0 0 5.6260 15.1664 -7.0425 H 0 0 0 0 0 0 5.3361 16.0816 -4.7447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC01353292 > -9.68939 > 7.01706e-05 > 1 > ZINC01353292-1583 $$$$ ZINC01353312 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2445 1.0168 -0.2653 C 0 0 0 0 0 0 -1.6635 1.6207 0.9492 O 0 0 0 0 0 0 -1.2448 2.9070 1.2220 C 0 0 0 0 0 0 -0.4147 3.6623 0.3599 C 0 0 0 0 0 0 -0.0353 4.9787 0.6931 C 0 0 0 0 0 0 -0.4631 5.5379 1.9180 C 0 0 0 0 0 0 -1.2919 4.7992 2.7961 C 0 0 0 0 0 0 -1.6773 3.4886 2.4358 C 0 0 0 0 0 0 -2.4944 2.7799 3.2779 O 0 0 0 0 0 0 -1.7852 1.8985 4.1313 C 0 0 0 0 0 0 -1.7486 5.2794 4.0064 O 0 0 0 0 0 0 -1.3727 6.5885 4.4053 C 0 0 0 0 0 0 0.8516 5.7493 -0.2383 C 0 0 0 0 0 0 1.7089 5.1747 -0.9047 O 0 0 0 0 0 0 0.5650 7.0569 -0.3343 N 0 0 0 0 0 0 1.2207 8.0540 -1.1075 C 0 0 0 0 0 0 2.5169 7.9162 -1.6502 C 0 0 0 0 0 0 3.0618 8.9852 -2.3837 C 0 0 0 0 0 0 2.3165 10.1697 -2.5526 C 0 0 0 0 0 0 1.0769 10.2855 -2.0332 N 0 0 0 0 0 0 0.5505 9.2687 -1.3304 C 0 0 0 0 0 0 2.9462 11.1773 -3.3202 N 0 0 0 0 0 0 2.6197 12.4740 -3.4536 C 0 0 0 0 0 0 1.7885 13.0777 -2.7782 O 0 0 0 0 0 0 3.4726 13.2240 -4.4358 C 0 0 0 0 0 0 3.8210 14.5693 -4.1801 C 0 0 0 0 0 0 4.6092 15.2905 -5.0989 C 0 0 0 0 0 0 5.0463 14.6728 -6.2865 C 0 0 0 0 0 0 4.6878 13.3396 -6.5577 C 0 0 0 0 0 0 3.9009 12.6184 -5.6408 C 0 0 0 0 0 0 5.0990 12.7470 -7.7023 F 0 0 0 0 0 0 -1.6602 0.0112 -0.3280 H 0 0 0 0 0 0 -0.1584 0.9275 -0.3125 H 0 0 0 0 0 0 -1.6010 1.5748 -1.1322 H 0 0 0 0 0 0 -0.0567 3.2533 -0.5733 H 0 0 0 0 0 0 -0.1352 6.5318 2.1794 H 0 0 0 0 0 0 -2.4860 1.3875 4.7911 H 0 0 0 0 0 0 -1.2449 1.1397 3.5640 H 0 0 0 0 0 0 -1.0733 2.4423 4.7539 H 0 0 0 0 0 0 -0.2908 6.6780 4.5111 H 0 0 0 0 0 0 -1.7331 7.3393 3.7010 H 0 0 0 0 0 0 -1.8171 6.8085 5.3760 H 0 0 0 0 0 0 -0.2574 7.3493 0.1702 H 0 0 0 0 0 0 3.1116 7.0266 -1.5115 H 0 0 0 0 0 0 4.0539 8.8805 -2.7970 H 0 0 0 0 0 0 -0.4417 9.4317 -0.9352 H 0 0 0 0 0 0 3.7519 10.8897 -3.8462 H 0 0 0 0 0 0 3.4792 15.0503 -3.2730 H 0 0 0 0 0 0 4.8738 16.3180 -4.8945 H 0 0 0 0 0 0 5.6488 15.2207 -6.9959 H 0 0 0 0 0 0 3.6210 11.6049 -5.8869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC01353312 > -23.8199 > 5.67267e-05 > 1 > ZINC01353312-1584 $$$$ ZINC01353330 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.8694 -12.4013 0.0500 C 0 0 0 0 0 0 6.6583 -13.1081 0.2708 O 0 0 0 0 0 0 5.5259 -12.3875 0.5910 C 0 0 0 0 0 0 5.5010 -10.9780 0.7162 C 0 0 0 0 0 0 4.3046 -10.3021 1.0321 C 0 0 0 0 0 0 3.1241 -11.0445 1.2580 C 0 0 0 0 0 0 3.1271 -12.4552 1.1402 C 0 0 0 0 0 0 4.3313 -13.1129 0.8038 C 0 0 0 0 0 0 4.3302 -14.4773 0.6722 O 0 0 0 0 0 0 4.7638 -15.1503 1.8415 C 0 0 0 0 0 0 2.0142 -13.2449 1.3448 O 0 0 0 0 0 0 0.7896 -12.6187 1.6945 C 0 0 0 0 0 0 4.3137 -8.8087 1.1652 C 0 0 0 0 0 0 5.3043 -8.2248 1.5978 O 0 0 0 0 0 0 3.2150 -8.1958 0.6982 N 0 0 0 0 0 0 2.9095 -6.8071 0.6937 C 0 0 0 0 0 0 3.5527 -5.8485 1.5067 C 0 0 0 0 0 0 3.1461 -4.5050 1.4214 C 0 0 0 0 0 0 2.1043 -4.1439 0.5434 C 0 0 0 0 0 0 1.5028 -5.0692 -0.2324 N 0 0 0 0 0 0 1.8850 -6.3549 -0.1550 C 0 0 0 0 0 0 1.7827 -2.7667 0.5181 N 0 0 0 0 0 0 0.7009 -2.1557 0.0071 C 0 0 0 0 0 0 -0.3192 -2.7157 -0.3897 O 0 0 0 0 0 0 0.7526 -0.6549 0.0816 C 0 0 0 0 0 0 -0.4284 0.0747 0.3454 C 0 0 0 0 0 0 -0.4016 1.4825 0.4061 C 0 0 0 0 0 0 0.8047 2.1738 0.1916 C 0 0 0 0 0 0 1.9830 1.4578 -0.0899 C 0 0 0 0 0 0 1.9590 0.0495 -0.1504 C 0 0 0 0 0 0 0.8321 3.5253 0.2503 F 0 0 0 0 0 0 8.6599 -13.1112 -0.1927 H 0 0 0 0 0 0 7.7802 -11.7089 -0.7882 H 0 0 0 0 0 0 8.1803 -11.8544 0.9411 H 0 0 0 0 0 0 6.3925 -10.3867 0.5685 H 0 0 0 0 0 0 2.2239 -10.5194 1.5363 H 0 0 0 0 0 0 5.7944 -14.8952 2.0917 H 0 0 0 0 0 0 4.1271 -14.9078 2.6934 H 0 0 0 0 0 0 4.7148 -16.2272 1.6817 H 0 0 0 0 0 0 0.8723 -12.0809 2.6398 H 0 0 0 0 0 0 0.4543 -11.9343 0.9142 H 0 0 0 0 0 0 0.0198 -13.3807 1.8161 H 0 0 0 0 0 0 2.5503 -8.8031 0.2443 H 0 0 0 0 0 0 4.3352 -6.1104 2.2020 H 0 0 0 0 0 0 3.6361 -3.7723 2.0451 H 0 0 0 0 0 0 1.3553 -7.0444 -0.7961 H 0 0 0 0 0 0 2.4535 -2.1495 0.9394 H 0 0 0 0 0 0 -1.3615 -0.4498 0.5014 H 0 0 0 0 0 0 -1.3063 2.0355 0.6120 H 0 0 0 0 0 0 2.9022 1.9966 -0.2678 H 0 0 0 0 0 0 2.8702 -0.4773 -0.3940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01353330 > -16.7859 > 9.19667e-05 > 1 > ZINC01353330-1585 $$$$ ZINC01355573 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.4573 -0.2507 1.4125 C 0 0 0 0 0 0 3.7480 1.1366 0.8198 C 0 0 0 0 0 0 3.4422 1.2114 -0.6048 N 0 0 0 0 0 0 2.3044 1.7638 -1.1936 C 0 0 0 0 0 0 2.4619 1.6443 -2.5532 C 0 0 0 0 0 0 3.6762 1.0225 -2.8207 N 0 0 0 0 0 0 4.2148 0.7921 -1.6281 C 0 0 0 0 0 0 5.7872 0.0270 -1.3847 S 0 0 0 0 0 0 6.1821 -0.3824 -3.1223 C 0 0 0 0 0 0 7.5123 -1.1084 -3.3253 C 0 0 0 0 0 0 7.7625 -1.5951 -4.4246 O 0 0 0 0 0 0 8.3294 -1.1739 -2.2594 N 0 0 0 0 0 0 9.6158 -1.7669 -2.1343 C 0 0 0 0 0 0 10.4595 -2.0394 -3.2366 C 0 0 0 0 0 0 11.7284 -2.6113 -3.0311 C 0 0 0 0 0 0 12.1732 -2.9074 -1.7295 C 0 0 0 0 0 0 11.3508 -2.6219 -0.6144 C 0 0 0 0 0 0 10.0741 -2.0579 -0.8307 C 0 0 0 0 0 0 11.7227 -2.9118 0.7284 N 0 0 0 0 0 0 12.9504 -3.0853 1.2477 C 0 0 0 0 0 0 13.9998 -2.9873 0.6185 O 0 0 0 0 0 0 13.0023 -3.4017 2.7361 C 0 0 0 0 0 0 1.2199 2.3548 -0.4195 C 0 0 0 0 0 0 0.3625 1.5449 0.3569 C 0 0 0 0 0 0 -0.6834 2.1233 1.1024 C 0 0 0 0 0 0 -0.8833 3.5155 1.0740 C 0 0 0 0 0 0 -0.0382 4.3284 0.2968 C 0 0 0 0 0 0 1.0078 3.7500 -0.4491 C 0 0 0 0 0 0 -1.8875 4.0713 1.7915 F 0 0 0 0 0 0 4.0544 -1.0252 0.9304 H 0 0 0 0 0 0 3.6894 -0.2711 2.4775 H 0 0 0 0 0 0 2.4078 -0.5211 1.3003 H 0 0 0 0 0 0 4.7963 1.3982 0.9663 H 0 0 0 0 0 0 3.1734 1.8972 1.3492 H 0 0 0 0 0 0 1.8007 1.9567 -3.3484 H 0 0 0 0 0 0 5.3870 -1.0068 -3.5314 H 0 0 0 0 0 0 6.2032 0.5338 -3.7131 H 0 0 0 0 0 0 7.9273 -0.7805 -1.4212 H 0 0 0 0 0 0 10.1578 -1.8142 -4.2489 H 0 0 0 0 0 0 12.3649 -2.8243 -3.8773 H 0 0 0 0 0 0 13.1478 -3.3581 -1.6117 H 0 0 0 0 0 0 9.4370 -1.8442 0.0145 H 0 0 0 0 0 0 10.9670 -2.9521 1.3921 H 0 0 0 0 0 0 12.4385 -4.3080 2.9565 H 0 0 0 0 0 0 14.0338 -3.5596 3.0531 H 0 0 0 0 0 0 12.5917 -2.5770 3.3181 H 0 0 0 0 0 0 0.4975 0.4734 0.3797 H 0 0 0 0 0 0 -1.3382 1.5025 1.6957 H 0 0 0 0 0 0 -0.1970 5.3963 0.2755 H 0 0 0 0 0 0 1.6499 4.3866 -1.0414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01355573 > 2.26494 > 0.000139866 > 1 > ZINC01355573-1586 $$$$ ZINC01355573 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.0542 1.5126 2.6918 C 0 0 0 0 0 0 4.4695 1.2404 2.1574 C 0 0 0 0 0 0 4.4702 0.7157 0.7795 N 0 0 0 0 0 0 4.7616 1.3885 -0.3860 C 0 0 0 0 0 0 4.6830 0.4958 -1.4208 C 0 0 0 0 0 0 4.2304 -0.5745 0.4775 C 0 0 0 0 0 0 3.8731 -1.8725 1.6502 S 0 0 0 0 0 0 3.7159 -3.4925 0.8182 C 0 0 0 0 0 0 4.8051 -3.6955 -0.2248 C 0 0 0 0 0 0 4.5803 -3.3105 -1.3738 O 0 0 0 0 0 0 5.9833 -4.1863 0.1899 N 0 0 0 0 0 0 7.2281 -4.0685 -0.4851 C 0 0 0 0 0 0 8.2102 -5.0596 -0.2890 C 0 0 0 0 0 0 9.4722 -4.9293 -0.9002 C 0 0 0 0 0 0 9.7700 -3.7993 -1.6875 C 0 0 0 0 0 0 8.8101 -2.7814 -1.8698 C 0 0 0 0 0 0 7.5378 -2.9345 -1.2729 C 0 0 0 0 0 0 9.1763 -1.6561 -2.6635 N 0 0 0 0 0 0 8.5742 -0.4586 -2.7899 C 0 0 0 0 0 0 7.5448 -0.1135 -2.2051 O 0 0 0 0 0 0 9.2537 0.5259 -3.7311 C 0 0 0 0 0 0 5.1481 2.8051 -0.4825 C 0 0 0 0 0 0 4.2987 3.8347 -0.0179 C 0 0 0 0 0 0 4.6844 5.1859 -0.1214 C 0 0 0 0 0 0 5.9231 5.5238 -0.6949 C 0 0 0 0 0 0 6.7740 4.5089 -1.1671 C 0 0 0 0 0 0 6.3867 3.1583 -1.0633 C 0 0 0 0 0 0 6.2938 6.8200 -0.7938 F 0 0 0 0 0 0 2.4584 0.6007 2.7431 H 0 0 0 0 0 0 3.0985 1.9252 3.7008 H 0 0 0 0 0 0 2.5144 2.2282 2.0723 H 0 0 0 0 0 0 4.9902 0.5275 2.7985 H 0 0 0 0 0 0 5.0639 2.1544 2.1804 H 0 0 0 0 0 0 4.8743 0.6134 -2.4799 H 0 0 0 0 0 0 3.7424 -4.2906 1.5611 H 0 0 0 0 0 0 2.7413 -3.5495 0.3313 H 0 0 0 0 0 0 6.0112 -4.6279 1.0978 H 0 0 0 0 0 0 8.0066 -5.9296 0.3195 H 0 0 0 0 0 0 10.2195 -5.6975 -0.7594 H 0 0 0 0 0 0 10.7494 -3.7213 -2.1382 H 0 0 0 0 0 0 6.7904 -2.1750 -1.4083 H 0 0 0 0 0 0 10.0368 -1.7581 -3.1805 H 0 0 0 0 0 0 8.6940 1.4605 -3.7805 H 0 0 0 0 0 0 10.2621 0.7545 -3.3853 H 0 0 0 0 0 0 9.3141 0.1151 -4.7392 H 0 0 0 0 0 0 3.3371 3.6024 0.4145 H 0 0 0 0 0 0 4.0324 5.9711 0.2342 H 0 0 0 0 0 0 7.7242 4.7740 -1.6081 H 0 0 0 0 0 0 7.0574 2.3933 -1.4296 H 0 0 0 0 0 0 4.3438 -0.6999 -0.8501 N 0 3 0 0 0 0 4.2995 -1.5978 -1.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 34 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 50 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01355573 > 3.85923 > 9.07653e-05 > 1 > ZINC01355573-1587 $$$$ ZINC01355612 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5278 -0.1808 -1.7635 C 0 0 0 0 0 0 5.0609 1.0396 -0.9907 C 0 0 0 0 0 0 4.8998 2.3130 -1.8411 C 0 0 0 0 0 0 6.5653 0.8233 -0.7290 C 0 0 0 0 0 0 4.2976 1.1939 0.3078 C 0 0 0 0 0 0 4.7924 1.1600 1.5914 C 0 0 0 0 0 0 3.5495 1.3829 2.7931 S 0 0 0 0 0 0 2.3786 1.5169 1.4854 C 0 0 0 0 0 0 2.9123 1.3994 0.2700 N 0 0 0 0 0 0 0.9903 1.7272 1.5866 N 0 0 0 0 0 0 0.2455 1.8724 2.6920 C 0 0 0 0 0 0 0.6908 1.8414 3.8365 O 0 0 0 0 0 0 -1.2543 2.0900 2.4876 C 0 0 0 0 0 0 -1.8028 2.1128 0.7443 S 0 0 0 0 0 0 -3.5191 2.3783 1.0071 C 0 0 0 0 0 0 -4.3793 2.4725 -0.0077 N 0 0 0 0 0 0 -4.1435 2.4156 -0.9843 H 0 0 0 0 0 0 -5.6439 2.6803 0.5122 C 0 0 0 0 0 0 -5.4698 2.7046 1.8790 C 0 0 0 0 0 0 -4.1200 2.5100 2.1840 N 0 0 0 0 0 0 -6.8237 2.8349 -0.3364 C 0 0 0 0 0 0 -6.7907 2.5114 -1.7138 C 0 0 0 0 0 0 -7.9369 2.6685 -2.5170 C 0 0 0 0 0 0 -9.1321 3.1514 -1.9542 C 0 0 0 0 0 0 -9.1787 3.4754 -0.5863 C 0 0 0 0 0 0 -8.0321 3.3171 0.2156 C 0 0 0 0 0 0 3.4719 -0.0644 -2.0103 H 0 0 0 0 0 0 5.0666 -0.3305 -2.6992 H 0 0 0 0 0 0 4.6243 -1.0931 -1.1740 H 0 0 0 0 0 0 5.2635 3.1917 -1.3073 H 0 0 0 0 0 0 5.4504 2.2420 -2.7792 H 0 0 0 0 0 0 3.8537 2.4949 -2.0899 H 0 0 0 0 0 0 6.7426 -0.0762 -0.1384 H 0 0 0 0 0 0 7.1188 0.7117 -1.6619 H 0 0 0 0 0 0 7.0025 1.6663 -0.1926 H 0 0 0 0 0 0 5.8129 1.0177 1.9097 H 0 0 0 0 0 0 0.4904 1.7747 0.7125 H 0 0 0 0 0 0 -1.7880 1.3017 3.0197 H 0 0 0 0 0 0 -1.5287 3.0335 2.9608 H 0 0 0 0 0 0 -6.2033 2.8435 2.6599 H 0 0 0 0 0 0 -5.8923 2.1304 -2.1751 H 0 0 0 0 0 0 -7.9006 2.4160 -3.5668 H 0 0 0 0 0 0 -10.0117 3.2719 -2.5697 H 0 0 0 0 0 0 -10.0952 3.8464 -0.1508 H 0 0 0 0 0 0 -8.0923 3.5757 1.2629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01355612 > -53.012 > 9.76621e-05 > 1 > ZINC01355612-1588 $$$$ ZINC01355612 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2287 0.2987 -1.4962 C 0 0 0 0 0 0 5.3280 0.8918 -0.0789 C 0 0 0 0 0 0 6.1784 2.1750 -0.1035 C 0 0 0 0 0 0 6.0379 -0.1375 0.8240 C 0 0 0 0 0 0 3.9410 1.2089 0.4401 C 0 0 0 0 0 0 3.3153 0.6991 1.5551 C 0 0 0 0 0 0 1.7134 1.3478 1.7803 S 0 0 0 0 0 0 1.9546 2.3067 0.3240 C 0 0 0 0 0 0 3.1399 2.1277 -0.2516 N 0 0 0 0 0 0 1.0590 3.2124 -0.2782 N 0 0 0 0 0 0 -0.1824 3.5264 0.1136 C 0 0 0 0 0 0 -0.7728 3.0155 1.0684 O 0 0 0 0 0 0 -0.9356 4.5566 -0.7279 C 0 0 0 0 0 0 -2.2687 3.8298 -1.7393 S 0 0 0 0 0 0 -3.5161 3.1864 -0.6664 C 0 0 0 0 0 0 -4.7969 3.0117 -0.9993 N 0 0 0 0 0 0 -5.1943 3.2197 -1.9076 H 0 0 0 0 0 0 -5.4694 2.4813 0.0699 C 0 0 0 0 0 0 -4.5640 2.3143 1.0890 C 0 0 0 0 0 0 -6.9058 2.1546 0.0576 C 0 0 0 0 0 0 -7.4283 1.1738 0.9320 C 0 0 0 0 0 0 -8.7994 0.8527 0.9214 C 0 0 0 0 0 0 -9.6701 1.5108 0.0349 C 0 0 0 0 0 0 -9.1666 2.4899 -0.8397 C 0 0 0 0 0 0 -7.7947 2.8083 -0.8283 C 0 0 0 0 0 0 4.7689 1.0018 -2.1915 H 0 0 0 0 0 0 6.2118 0.0450 -1.8939 H 0 0 0 0 0 0 4.6245 -0.6090 -1.5032 H 0 0 0 0 0 0 6.2567 2.6163 0.8907 H 0 0 0 0 0 0 7.1904 1.9784 -0.4587 H 0 0 0 0 0 0 5.7444 2.9290 -0.7611 H 0 0 0 0 0 0 5.4870 -1.0776 0.8702 H 0 0 0 0 0 0 7.0373 -0.3680 0.4531 H 0 0 0 0 0 0 6.1510 0.2342 1.8431 H 0 0 0 0 0 0 3.7020 -0.0189 2.2624 H 0 0 0 0 0 0 1.4298 3.6693 -1.0967 H 0 0 0 0 0 0 -1.3600 5.3126 -0.0661 H 0 0 0 0 0 0 -0.2435 5.0801 -1.3891 H 0 0 0 0 0 0 -4.6777 1.9243 2.0927 H 0 0 0 0 0 0 -6.7851 0.6442 1.6195 H 0 0 0 0 0 0 -9.1869 0.0988 1.5930 H 0 0 0 0 0 0 -10.7235 1.2655 0.0270 H 0 0 0 0 0 0 -9.8386 2.9984 -1.5174 H 0 0 0 0 0 0 -7.4471 3.5746 -1.5046 H 0 0 0 0 0 0 -3.3670 2.7627 0.5920 N 0 3 0 0 0 0 -2.4601 2.7524 1.0743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01355612 > -36.4858 > 0.000127296 > 1 > ZINC01355612-1589 $$$$ ZINC01355663 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0115 0.8166 -2.2766 C 0 0 0 0 0 0 -0.3934 -0.6373 -2.5182 C 0 0 0 0 0 0 -0.7150 -0.9922 -3.6489 O 0 0 0 0 0 0 -0.3606 -1.4374 -1.4385 N 0 0 0 0 0 0 -0.6553 -2.8260 -1.3346 C 0 0 0 0 0 0 -0.8982 -3.3379 -0.0430 C 0 0 0 0 0 0 -1.1850 -4.7031 0.1396 C 0 0 0 0 0 0 -1.2217 -5.5743 -0.9645 C 0 0 0 0 0 0 -0.9594 -5.0844 -2.2656 C 0 0 0 0 0 0 -0.6814 -3.7115 -2.4401 C 0 0 0 0 0 0 -0.9846 -5.8922 -3.4353 N 0 0 0 0 0 0 -0.9547 -7.2295 -3.5698 C 0 0 0 0 0 0 -0.8922 -8.0233 -2.6334 O 0 0 0 0 0 0 -0.9921 -7.7711 -4.9989 C 0 0 0 0 0 0 -0.9281 -6.4982 -6.3076 S 0 0 0 0 0 0 -1.0036 -7.5604 -7.7011 C 0 0 0 0 0 0 -1.0808 -8.8849 -7.6770 N 0 0 0 0 0 0 -0.9348 -6.1215 -9.1983 H 0 0 0 0 0 0 -1.1184 -9.3027 -9.0135 C 0 0 0 0 0 0 -1.0609 -8.1787 -9.8132 C 0 0 0 0 0 0 -0.9891 -7.0977 -8.9493 N 0 0 0 0 0 0 -1.2048 -10.7279 -9.3728 C 0 0 0 0 0 0 -1.2472 -11.7231 -8.3741 C 0 0 0 0 0 0 -1.3297 -13.0872 -8.7175 C 0 0 0 0 0 0 -1.3714 -13.4794 -10.0781 C 0 0 0 0 0 0 -1.3288 -12.4833 -11.0732 C 0 0 0 0 0 0 -1.2463 -11.1205 -10.7258 C 0 0 0 0 0 0 -1.4518 -14.7847 -10.5075 O 0 0 0 0 0 0 -1.4962 -15.8119 -9.5273 C 0 0 0 0 0 0 -0.7061 1.2847 -1.5793 H 0 0 0 0 0 0 0.9984 0.8867 -1.8728 H 0 0 0 0 0 0 -0.0417 1.3765 -3.2120 H 0 0 0 0 0 0 -0.1367 -0.9775 -0.5713 H 0 0 0 0 0 0 -0.8771 -2.6888 0.8202 H 0 0 0 0 0 0 -1.3812 -5.0873 1.1298 H 0 0 0 0 0 0 -1.4572 -6.6131 -0.7879 H 0 0 0 0 0 0 -0.4759 -3.3521 -3.4368 H 0 0 0 0 0 0 -0.9819 -5.4017 -4.3193 H 0 0 0 0 0 0 -0.1534 -8.4558 -5.1287 H 0 0 0 0 0 0 -1.9030 -8.3586 -5.1175 H 0 0 0 0 0 0 -1.0645 -8.0580 -10.8876 H 0 0 0 0 0 0 -1.2158 -11.4333 -7.3345 H 0 0 0 0 0 0 -1.3594 -13.8092 -7.9163 H 0 0 0 0 0 0 -1.3599 -12.7695 -12.1142 H 0 0 0 0 0 0 -1.2148 -10.3731 -11.5025 H 0 0 0 0 0 0 -2.3732 -15.7140 -8.8861 H 0 0 0 0 0 0 -1.5583 -16.7803 -10.0238 H 0 0 0 0 0 0 -0.5958 -15.8150 -8.9115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01355663 > -18.0587 > 9.87907e-05 > 1 > ZINC01355663-1590 $$$$ ZINC01355663 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.5785 -2.2018 -0.0493 C 0 0 0 0 0 0 -2.7454 -2.8055 -1.1713 C 0 0 0 0 0 0 -3.3052 -3.2206 -2.1838 O 0 0 0 0 0 0 -1.4187 -2.8570 -0.9603 N 0 0 0 0 0 0 -0.4070 -3.3666 -1.8203 C 0 0 0 0 0 0 0.8002 -3.7982 -1.2326 C 0 0 0 0 0 0 1.8407 -4.3048 -2.0343 C 0 0 0 0 0 0 1.6862 -4.3845 -3.4312 C 0 0 0 0 0 0 0.4837 -3.9503 -4.0355 C 0 0 0 0 0 0 -0.5452 -3.4230 -3.2284 C 0 0 0 0 0 0 0.2680 -3.9784 -5.4381 N 0 0 0 0 0 0 0.7436 -4.8660 -6.3238 C 0 0 0 0 0 0 1.4310 -5.8481 -6.0330 O 0 0 0 0 0 0 0.2968 -4.7060 -7.7744 C 0 0 0 0 0 0 -1.1619 -5.7227 -8.1789 S 0 0 0 0 0 0 -0.7703 -7.4257 -7.9104 C 0 0 0 0 0 0 -1.4572 -8.4536 -8.4138 N 0 0 0 0 0 0 -2.2833 -8.3699 -8.9942 H 0 0 0 0 0 0 -0.8845 -9.6250 -7.9935 C 0 0 0 0 0 0 0.1851 -9.3013 -7.1953 C 0 0 0 0 0 0 -1.3864 -10.9618 -8.3569 C 0 0 0 0 0 0 -1.1213 -12.0814 -7.5367 C 0 0 0 0 0 0 -1.6034 -13.3611 -7.8750 C 0 0 0 0 0 0 -2.3660 -13.5507 -9.0516 C 0 0 0 0 0 0 -2.6294 -12.4378 -9.8706 C 0 0 0 0 0 0 -2.1484 -11.1594 -9.5305 C 0 0 0 0 0 0 -2.8773 -14.7605 -9.4627 O 0 0 0 0 0 0 -2.6301 -15.9055 -8.6589 C 0 0 0 0 0 0 -3.4877 -2.7964 0.8596 H 0 0 0 0 0 0 -3.2585 -1.1815 0.1622 H 0 0 0 0 0 0 -4.6317 -2.1738 -0.3312 H 0 0 0 0 0 0 -1.1126 -2.5542 -0.0487 H 0 0 0 0 0 0 0.9384 -3.7512 -0.1616 H 0 0 0 0 0 0 2.7626 -4.6320 -1.5752 H 0 0 0 0 0 0 2.5051 -4.7670 -4.0232 H 0 0 0 0 0 0 -1.4493 -3.0677 -3.6998 H 0 0 0 0 0 0 -0.3945 -3.3004 -5.7867 H 0 0 0 0 0 0 0.0713 -3.6594 -7.9838 H 0 0 0 0 0 0 1.1206 -4.9825 -8.4338 H 0 0 0 0 0 0 0.8965 -9.9200 -6.6629 H 0 0 0 0 0 0 -0.5500 -11.9768 -6.6262 H 0 0 0 0 0 0 -1.3771 -14.1849 -7.2145 H 0 0 0 0 0 0 -3.2076 -12.5750 -10.7738 H 0 0 0 0 0 0 -2.3681 -10.3422 -10.2006 H 0 0 0 0 0 0 -3.0556 -15.7922 -7.6609 H 0 0 0 0 0 0 -3.0985 -16.7757 -9.1189 H 0 0 0 0 0 0 -1.5622 -16.1122 -8.5762 H 0 0 0 0 0 0 0.2222 -7.9305 -7.1704 N 0 3 0 0 0 0 0.8790 -7.3484 -6.6360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01355663 > -5.70146 > 0.000105755 > 1 > ZINC01355663-1591 $$$$ ZINC01358913 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.7559 -2.2250 -5.7411 C 0 0 0 0 0 0 3.5897 -0.7892 -5.3297 C 0 0 0 0 0 0 3.5965 0.2717 -6.2075 C 0 0 0 0 0 0 3.3751 1.7981 -5.3848 S 0 0 0 0 0 0 3.2718 1.0087 -3.8400 C 0 0 0 0 0 0 3.4032 -0.3519 -3.9778 C 0 0 0 0 0 0 3.3302 -1.1578 -2.7212 C 0 0 0 0 0 0 3.4204 -2.3831 -2.6792 O 0 0 0 0 0 0 3.1532 -0.4248 -1.6086 N 0 0 0 0 0 0 3.0596 -0.9301 -0.7425 H 0 0 0 0 0 0 3.0297 0.9729 -1.6221 C 0 0 0 0 0 0 3.0804 1.7317 -2.6788 N 0 0 0 0 0 0 2.8182 1.5475 -0.2281 C 0 0 0 0 0 0 1.4273 1.9840 -0.0069 N 0 0 0 0 0 0 1.2401 3.4442 -0.0563 C 0 0 0 0 0 0 1.2778 4.0632 1.3506 C 0 0 0 0 0 0 1.1101 5.5688 1.3083 C 0 0 0 0 0 0 2.2418 6.4107 1.2855 C 0 0 0 0 0 0 2.0809 7.8093 1.2398 C 0 0 0 0 0 0 0.7892 8.3701 1.2155 C 0 0 0 0 0 0 -0.3422 7.5317 1.2357 C 0 0 0 0 0 0 -0.1823 6.1331 1.2815 C 0 0 0 0 0 0 0.3534 1.1676 0.1743 C 0 0 0 0 0 0 -0.7908 1.6117 0.2633 O 0 0 0 0 0 0 0.5269 -0.3079 0.2259 C 0 0 0 0 0 0 -0.2880 -1.2924 -0.2641 C 0 0 0 0 0 0 0.3110 -2.5368 0.0775 C 0 0 0 0 0 0 1.4391 -2.2291 0.7810 C 0 0 0 0 0 0 1.5823 -0.8783 0.8845 O 0 0 0 0 0 0 3.7625 0.2394 -7.6914 C 0 0 0 0 0 0 4.6248 -2.6722 -5.2579 H 0 0 0 0 0 0 2.8850 -2.8162 -5.4571 H 0 0 0 0 0 0 3.8884 -2.3389 -6.8163 H 0 0 0 0 0 0 3.5028 2.3885 -0.1095 H 0 0 0 0 0 0 3.1407 0.8511 0.5437 H 0 0 0 0 0 0 2.0020 3.9073 -0.6852 H 0 0 0 0 0 0 0.2964 3.6964 -0.5451 H 0 0 0 0 0 0 0.4861 3.6402 1.9711 H 0 0 0 0 0 0 2.2184 3.8215 1.8470 H 0 0 0 0 0 0 3.2365 5.9894 1.3006 H 0 0 0 0 0 0 2.9486 8.4526 1.2220 H 0 0 0 0 0 0 0.6659 9.4428 1.1794 H 0 0 0 0 0 0 -1.3335 7.9606 1.2145 H 0 0 0 0 0 0 -1.0547 5.4947 1.2924 H 0 0 0 0 0 0 -1.2080 -1.1244 -0.8064 H 0 0 0 0 0 0 -0.0467 -3.5311 -0.1507 H 0 0 0 0 0 0 2.2077 -2.8218 1.2581 H 0 0 0 0 0 0 3.7230 1.2432 -8.1151 H 0 0 0 0 0 0 4.7220 -0.1999 -7.9647 H 0 0 0 0 0 0 2.9723 -0.3497 -8.1570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01358913 > 2.52707 > 9.48872e-05 > 1 > ZINC01358913-1592 $$$$ ZINC01358913 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.3707 -2.6623 -5.3608 C 0 0 0 0 0 0 3.6270 -1.3689 -5.1687 C 0 0 0 0 0 0 2.8683 -0.7599 -6.1482 C 0 0 0 0 0 0 2.1152 0.7313 -5.6497 S 0 0 0 0 0 0 2.8113 0.5923 -4.0504 C 0 0 0 0 0 0 3.6029 -0.5890 -3.9379 C 0 0 0 0 0 0 4.1952 -0.7526 -2.6631 C 0 0 0 0 0 0 4.9853 -1.8278 -2.4002 O 0 0 0 0 0 0 3.9853 0.1502 -1.6905 N 0 0 0 0 0 0 5.0478 -2.3650 -3.1721 H 0 0 0 0 0 0 3.1963 1.1937 -1.9307 C 0 0 0 0 0 0 2.5926 1.5150 -3.0732 N 0 0 0 0 0 0 2.9627 2.1390 -0.7565 C 0 0 0 0 0 0 1.5608 2.5323 -0.4873 N 0 0 0 0 0 0 1.3775 3.9528 -0.1401 C 0 0 0 0 0 0 1.1252 4.1315 1.3666 C 0 0 0 0 0 0 0.9589 5.5908 1.7415 C 0 0 0 0 0 0 2.0516 6.3253 2.2481 C 0 0 0 0 0 0 1.8928 7.6827 2.5894 C 0 0 0 0 0 0 0.6425 8.3098 2.4243 C 0 0 0 0 0 0 -0.4494 7.5791 1.9171 C 0 0 0 0 0 0 -0.2916 6.2218 1.5758 C 0 0 0 0 0 0 0.4688 1.7433 -0.6711 C 0 0 0 0 0 0 -0.6684 2.2076 -0.7718 O 0 0 0 0 0 0 0.6208 0.2689 -0.6691 C 0 0 0 0 0 0 -0.0802 -0.6918 -1.3465 C 0 0 0 0 0 0 0.4717 -1.9473 -0.9661 C 0 0 0 0 0 0 1.4558 -1.6647 -0.0624 C 0 0 0 0 0 0 1.5456 -0.3224 0.1439 O 0 0 0 0 0 0 2.6446 -1.2477 -7.5431 C 0 0 0 0 0 0 5.4440 -2.5264 -5.2234 H 0 0 0 0 0 0 4.0312 -3.4228 -4.6567 H 0 0 0 0 0 0 4.2323 -3.0766 -6.3595 H 0 0 0 0 0 0 3.5974 3.0052 -0.9381 H 0 0 0 0 0 0 3.3506 1.6802 0.1543 H 0 0 0 0 0 0 2.2398 4.5526 -0.4306 H 0 0 0 0 0 0 0.5474 4.3791 -0.7074 H 0 0 0 0 0 0 0.2267 3.5906 1.6685 H 0 0 0 0 0 0 1.9474 3.7030 1.9412 H 0 0 0 0 0 0 3.0147 5.8529 2.3766 H 0 0 0 0 0 0 2.7305 8.2434 2.9779 H 0 0 0 0 0 0 0.5209 9.3509 2.6860 H 0 0 0 0 0 0 -1.4086 8.0592 1.7885 H 0 0 0 0 0 0 -1.1324 5.6666 1.1839 H 0 0 0 0 0 0 -0.8874 -0.4986 -2.0383 H 0 0 0 0 0 0 0.1819 -2.9312 -1.3053 H 0 0 0 0 0 0 2.1542 -2.2645 0.5041 H 0 0 0 0 0 0 2.0060 -0.5652 -8.1050 H 0 0 0 0 0 0 3.5891 -1.3348 -8.0805 H 0 0 0 0 0 0 2.1621 -2.2252 -7.5401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01358913 > -37.5351 > 5.91382e-05 > 1 > ZINC01358913-1593 $$$$ ZINC01358913 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.2856 -2.1458 -5.6566 C 0 0 0 0 0 0 3.6730 -0.8367 -5.2434 C 0 0 0 0 0 0 3.1772 0.0952 -6.1336 C 0 0 0 0 0 0 2.5330 1.5061 -5.3215 S 0 0 0 0 0 0 2.9406 0.8247 -3.7829 C 0 0 0 0 0 0 3.5298 -0.4013 -3.8827 C 0 0 0 0 0 0 3.9244 -1.0873 -2.5921 C 0 0 0 0 0 0 4.4662 -2.1910 -2.6239 O 0 0 0 0 0 0 3.6511 -0.4277 -1.3797 N 0 0 0 0 0 0 2.2496 2.3207 -2.5450 H 0 0 0 0 0 0 3.0749 0.7389 -1.4107 C 0 0 0 0 0 0 2.7081 1.4212 -2.5613 N 0 0 0 0 0 0 2.7317 1.4600 -0.1138 C 0 0 0 0 0 0 1.3499 1.9788 -0.0819 N 0 0 0 0 0 0 1.2554 3.4484 -0.0899 C 0 0 0 0 0 0 1.1253 4.0085 1.3356 C 0 0 0 0 0 0 1.0594 5.5226 1.3381 C 0 0 0 0 0 0 2.2289 6.2855 1.5389 C 0 0 0 0 0 0 2.1640 7.6925 1.5325 C 0 0 0 0 0 0 0.9311 8.3407 1.3243 C 0 0 0 0 0 0 -0.2376 7.5813 1.1221 C 0 0 0 0 0 0 -0.1738 6.1743 1.1285 C 0 0 0 0 0 0 0.2169 1.2227 -0.0814 C 0 0 0 0 0 0 -0.8985 1.7356 -0.1836 O 0 0 0 0 0 0 0.2960 -0.2583 -0.0037 C 0 0 0 0 0 0 -0.4928 -1.2040 -0.6022 C 0 0 0 0 0 0 -0.0083 -2.4739 -0.1811 C 0 0 0 0 0 0 1.0281 -2.2143 0.6686 C 0 0 0 0 0 0 1.2101 -0.8727 0.8043 O 0 0 0 0 0 0 3.1423 0.0133 -7.6250 C 0 0 0 0 0 0 5.3182 -2.2202 -5.3149 H 0 0 0 0 0 0 3.7374 -2.9864 -5.2305 H 0 0 0 0 0 0 4.2933 -2.2812 -6.7375 H 0 0 0 0 0 0 3.4577 2.2615 0.0260 H 0 0 0 0 0 0 2.9053 0.8028 0.7381 H 0 0 0 0 0 0 2.1262 3.8888 -0.5767 H 0 0 0 0 0 0 0.4069 3.7792 -0.6926 H 0 0 0 0 0 0 0.2270 3.6169 1.8160 H 0 0 0 0 0 0 1.9665 3.6835 1.9495 H 0 0 0 0 0 0 3.1791 5.7967 1.6987 H 0 0 0 0 0 0 3.0604 8.2752 1.6880 H 0 0 0 0 0 0 0.8814 9.4200 1.3202 H 0 0 0 0 0 0 -1.1839 8.0774 0.9621 H 0 0 0 0 0 0 -1.0739 5.5968 0.9706 H 0 0 0 0 0 0 -1.3155 -0.9939 -1.2703 H 0 0 0 0 0 0 -0.3741 -3.4516 -0.4596 H 0 0 0 0 0 0 1.7069 -2.8326 1.2388 H 0 0 0 0 0 0 2.6904 0.9051 -8.0602 H 0 0 0 0 0 0 4.1491 -0.0817 -8.0321 H 0 0 0 0 0 0 2.5598 -0.8480 -7.9526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01358913 > 10.5422 > 0.000109259 > 1 > ZINC01358913-1594 $$$$ ZINC01363980 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.2581 -4.0904 -3.6449 C 0 0 0 0 0 0 3.6619 -2.8025 -3.6986 O 0 0 0 0 0 0 4.3254 -1.7451 -3.1139 C 0 0 0 0 0 0 5.5418 -1.8799 -2.3941 C 0 0 0 0 0 0 6.1450 -0.7554 -1.7957 C 0 0 0 0 0 0 5.5404 0.5079 -1.9243 C 0 0 0 0 0 0 4.3571 0.6639 -2.6647 C 0 0 0 0 0 0 3.7418 -0.4618 -3.2378 C 0 0 0 0 0 0 2.2382 -0.2556 -4.0610 Cl 0 0 0 0 0 0 6.2479 1.9343 -1.1148 S 0 0 0 0 0 0 5.8525 3.1287 -1.8741 O 0 0 0 0 0 0 7.6618 1.6537 -0.8272 O 0 0 0 0 0 0 5.4004 1.9823 0.3995 N 0 0 2 0 0 0 5.8178 1.1065 1.5129 C 0 0 0 0 0 0 4.8655 -0.0921 1.6803 C 0 0 0 0 0 0 3.4032 0.3643 1.7896 C 0 0 0 0 0 0 3.0292 1.2026 0.5552 C 0 0 2 0 0 0 3.1487 0.5653 -0.3176 H 0 0 0 0 0 0 3.9845 2.4130 0.4360 C 0 0 0 0 0 0 1.5634 1.6580 0.6029 C 0 0 0 0 0 0 1.1785 2.3389 1.5502 O 0 0 0 0 0 0 0.7926 1.2681 -0.4295 N 0 0 0 0 0 0 -0.5805 1.5278 -0.6908 C 0 0 0 0 0 0 -1.0510 1.2272 -1.9879 C 0 0 0 0 0 0 -2.4004 1.4417 -2.3286 C 0 0 0 0 0 0 -3.2960 1.9544 -1.3720 C 0 0 0 0 0 0 -2.8398 2.2486 -0.0737 C 0 0 0 0 0 0 -1.4905 2.0349 0.2692 C 0 0 0 0 0 0 3.6263 -4.8006 -4.1784 H 0 0 0 0 0 0 5.2381 -4.0978 -4.1241 H 0 0 0 0 0 0 4.3539 -4.4434 -2.6173 H 0 0 0 0 0 0 6.0262 -2.8370 -2.2746 H 0 0 0 0 0 0 7.0615 -0.8530 -1.2308 H 0 0 0 0 0 0 3.9106 1.6428 -2.7598 H 0 0 0 0 0 0 5.8273 1.6992 2.4287 H 0 0 0 0 0 0 6.8434 0.7658 1.3650 H 0 0 0 0 0 0 5.1432 -0.6581 2.5704 H 0 0 0 0 0 0 4.9773 -0.7765 0.8394 H 0 0 0 0 0 0 3.2664 0.9533 2.6985 H 0 0 0 0 0 0 2.7448 -0.5007 1.8779 H 0 0 0 0 0 0 3.7508 3.0076 -0.4484 H 0 0 0 0 0 0 3.8478 3.0816 1.2880 H 0 0 0 0 0 0 1.2643 0.7442 -1.1484 H 0 0 0 0 0 0 -0.3815 0.8332 -2.7392 H 0 0 0 0 0 0 -2.7483 1.2130 -3.3255 H 0 0 0 0 0 0 -4.3316 2.1201 -1.6324 H 0 0 0 0 0 0 -3.5252 2.6387 0.6647 H 0 0 0 0 0 0 -1.1835 2.2638 1.2784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01363980 > 17_R_20_19_16_18 > 1.39508 > 0.000116298 > 1 > 13_R_10_19_14 > 17_R_20_19_16_18 > 13_R_10_19_14 > 17_R_20_19_16_18 > ZINC01363980-1595 $$$$ ZINC01363983 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3868 -0.2053 6.5516 C 0 0 0 0 0 0 0.6966 0.1297 5.6966 O 0 0 0 0 0 0 0.5270 -0.0057 4.3353 C 0 0 0 0 0 0 -0.6968 -0.3938 3.7290 C 0 0 0 0 0 0 -0.8023 -0.4791 2.3261 C 0 0 0 0 0 0 0.3173 -0.1879 1.5264 C 0 0 0 0 0 0 1.5452 0.1609 2.1124 C 0 0 0 0 0 0 1.6422 0.2726 3.5096 C 0 0 0 0 0 0 3.1368 0.7958 4.1977 Cl 0 0 0 0 0 0 0.1877 -0.2198 -0.2548 S 0 0 0 0 0 0 -0.9752 -1.0399 -0.6231 O 0 0 0 0 0 0 1.5210 -0.5084 -0.8010 O 0 0 0 0 0 0 -0.1840 1.4299 -0.6472 N 0 0 1 0 0 0 -1.5686 1.9289 -0.5259 C 0 0 0 0 0 0 -1.7515 2.7955 0.7340 C 0 0 0 0 0 0 -0.7008 3.9136 0.8031 C 0 0 0 0 0 0 0.7097 3.3020 0.7496 C 0 0 1 0 0 0 0.8129 2.6497 1.6134 H 0 0 0 0 0 0 0.8685 2.4656 -0.5416 C 0 0 0 0 0 0 1.7985 4.3805 0.8469 C 0 0 0 0 0 0 1.8321 5.2750 0.0055 O 0 0 0 0 0 0 2.6596 4.2558 1.8741 N 0 0 0 0 0 0 3.7713 5.0653 2.2349 C 0 0 0 0 0 0 4.6598 4.5366 3.1968 C 0 0 0 0 0 0 5.7802 5.2767 3.6210 C 0 0 0 0 0 0 6.0205 6.5578 3.0911 C 0 0 0 0 0 0 5.1363 7.0980 2.1388 C 0 0 0 0 0 0 4.0150 6.3595 1.7130 C 0 0 0 0 0 0 -1.2463 0.4440 6.3802 H 0 0 0 0 0 0 -0.6877 -1.2464 6.4266 H 0 0 0 0 0 0 -0.0786 -0.0750 7.5890 H 0 0 0 0 0 0 -1.5737 -0.6186 4.3166 H 0 0 0 0 0 0 -1.7356 -0.7563 1.8565 H 0 0 0 0 0 0 2.3971 0.3737 1.4832 H 0 0 0 0 0 0 -1.7983 2.5188 -1.4143 H 0 0 0 0 0 0 -2.2742 1.0972 -0.5270 H 0 0 0 0 0 0 -1.6880 2.1729 1.6263 H 0 0 0 0 0 0 -2.7525 3.2287 0.7375 H 0 0 0 0 0 0 -0.8306 4.4957 1.7163 H 0 0 0 0 0 0 -0.8415 4.6054 -0.0294 H 0 0 0 0 0 0 1.8555 2.0029 -0.5865 H 0 0 0 0 0 0 0.8047 3.1148 -1.4169 H 0 0 0 0 0 0 2.5235 3.4465 2.4574 H 0 0 0 0 0 0 4.4959 3.5547 3.6173 H 0 0 0 0 0 0 6.4562 4.8603 4.3537 H 0 0 0 0 0 0 6.8803 7.1265 3.4153 H 0 0 0 0 0 0 5.3152 8.0829 1.7325 H 0 0 0 0 0 0 3.3562 6.8141 0.9890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01363983 > 17_S_20_19_16_18 > 1.39508 > 9.34404e-05 > 1 > 13_S_10_19_14 > 17_S_20_19_16_18 > 13_S_10_19_14 > 17_S_20_19_16_18 > ZINC01363983-1596 $$$$ ZINC01364445 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.5741 4.4196 -2.0717 C 0 0 0 0 0 0 -7.8241 5.8443 -1.5613 C 0 0 0 0 0 0 -9.0500 5.9327 -0.6617 C 0 0 0 0 0 0 -10.2784 6.3260 -1.2315 C 0 0 0 0 0 0 -11.4322 6.4290 -0.4353 C 0 0 0 0 0 0 -11.3682 6.1261 0.9359 C 0 0 0 0 0 0 -10.1521 5.7211 1.5237 C 0 0 0 0 0 0 -8.9788 5.6447 0.7259 C 0 0 0 0 0 0 -7.7426 5.2052 1.2607 N 0 0 0 0 0 0 -6.9833 5.8454 2.1631 C 0 0 0 0 0 0 -7.3444 6.8449 2.7796 O 0 0 0 0 0 0 -5.6035 5.2500 2.4345 C 0 0 0 0 0 0 -4.9400 4.2479 1.0584 S 0 0 0 0 0 0 -3.3670 3.8407 1.7440 C 0 0 0 0 0 0 -3.0112 4.0664 3.0085 N 0 0 0 0 0 0 -1.7268 3.5884 3.1184 N 0 0 0 0 0 0 -1.4056 3.1074 1.9110 C 0 0 0 0 0 0 -2.4050 3.2483 1.0119 N 0 0 0 0 0 0 -2.4383 2.8692 -0.3914 C 0 0 0 0 0 0 -0.1067 2.4958 1.6245 C 0 0 0 0 0 0 -0.0786 1.1400 1.2297 C 0 0 0 0 0 0 1.1406 0.5056 0.9251 C 0 0 0 0 0 0 2.3449 1.2271 1.0130 C 0 0 0 0 0 0 2.3301 2.5776 1.4095 C 0 0 0 0 0 0 1.1132 3.2183 1.7215 C 0 0 0 0 0 0 1.1503 4.5075 2.0980 N 0 0 0 0 0 0 -10.1480 5.3620 3.0005 C 0 0 0 0 0 0 -7.4055 3.7239 -1.2500 H 0 0 0 0 0 0 -8.4266 4.0557 -2.6461 H 0 0 0 0 0 0 -6.6979 4.3874 -2.7195 H 0 0 0 0 0 0 -7.9567 6.5157 -2.4106 H 0 0 0 0 0 0 -6.9467 6.2184 -1.0326 H 0 0 0 0 0 0 -10.3408 6.5544 -2.2854 H 0 0 0 0 0 0 -12.3690 6.7357 -0.8774 H 0 0 0 0 0 0 -12.2635 6.1995 1.5358 H 0 0 0 0 0 0 -7.2656 4.4750 0.7542 H 0 0 0 0 0 0 -5.6666 4.6388 3.3353 H 0 0 0 0 0 0 -4.9120 6.0660 2.6485 H 0 0 0 0 0 0 -2.9683 1.9233 -0.5021 H 0 0 0 0 0 0 -2.9490 3.6364 -0.9739 H 0 0 0 0 0 0 -1.4265 2.7631 -0.7829 H 0 0 0 0 0 0 -1.0013 0.5824 1.1637 H 0 0 0 0 0 0 1.1524 -0.5327 0.6255 H 0 0 0 0 0 0 3.2831 0.7452 0.7790 H 0 0 0 0 0 0 3.2650 3.1156 1.4709 H 0 0 0 0 0 0 0.3599 4.8448 2.6373 H 0 0 0 0 0 0 2.0336 4.8901 2.4018 H 0 0 0 0 0 0 -9.7786 6.2010 3.5904 H 0 0 0 0 0 0 -11.1517 5.1213 3.3503 H 0 0 0 0 0 0 -9.5159 4.4959 3.1948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01364445 > 10.3356 > 9.92282e-05 > 1 > ZINC01364445-1597 $$$$ ZINC01364457 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -14.7681 7.0145 1.4855 C 0 0 0 0 0 0 -13.3431 6.4615 1.4298 C 0 0 0 0 0 0 -12.8751 6.5675 0.0934 O 0 0 0 0 0 0 -11.5994 6.1315 -0.1905 C 0 0 0 0 0 0 -11.1637 6.2602 -1.5230 C 0 0 0 0 0 0 -9.8759 5.8425 -1.9091 C 0 0 0 0 0 0 -8.9906 5.2879 -0.9552 C 0 0 0 0 0 0 -9.4272 5.1486 0.3785 C 0 0 0 0 0 0 -10.7160 5.5677 0.7618 C 0 0 0 0 0 0 -7.6814 4.8267 -1.2610 N 0 0 0 0 0 0 -6.9131 5.0506 -2.3418 C 0 0 0 0 0 0 -7.2422 5.7432 -3.3009 O 0 0 0 0 0 0 -5.5350 4.3883 -2.3472 C 0 0 0 0 0 0 -5.0146 3.6887 -0.7403 S 0 0 0 0 0 0 -3.4200 3.0884 -1.1994 C 0 0 0 0 0 0 -2.9350 3.0999 -2.4408 N 0 0 0 0 0 0 -1.6771 2.5530 -2.3482 N 0 0 0 0 0 0 -1.4980 2.2522 -1.0561 C 0 0 0 0 0 0 -2.5708 2.5646 -0.2955 N 0 0 0 0 0 0 -2.7688 2.3790 1.1329 C 0 0 0 0 0 0 -0.2621 1.6535 -0.5487 C 0 0 0 0 0 0 0.4937 2.3804 0.3973 C 0 0 0 0 0 0 1.6811 1.8458 0.9319 C 0 0 0 0 0 0 2.1215 0.5742 0.5224 C 0 0 0 0 0 0 1.3792 -0.1580 -0.4231 C 0 0 0 0 0 0 0.1917 0.3734 -0.9673 C 0 0 0 0 0 0 -0.4804 -0.3615 -1.8692 N 0 0 0 0 0 0 -15.1722 6.9542 2.4959 H 0 0 0 0 0 0 -14.7925 8.0593 1.1752 H 0 0 0 0 0 0 -15.4294 6.4537 0.8247 H 0 0 0 0 0 0 -13.3414 5.4191 1.7524 H 0 0 0 0 0 0 -12.7020 7.0311 2.1044 H 0 0 0 0 0 0 -11.8285 6.6843 -2.2610 H 0 0 0 0 0 0 -9.5966 5.9539 -2.9457 H 0 0 0 0 0 0 -8.7743 4.7221 1.1256 H 0 0 0 0 0 0 -11.0030 5.4450 1.7944 H 0 0 0 0 0 0 -7.2195 4.2827 -0.5471 H 0 0 0 0 0 0 -4.8017 5.1289 -2.6687 H 0 0 0 0 0 0 -5.5424 3.5994 -3.1001 H 0 0 0 0 0 0 -2.5937 3.3214 1.6517 H 0 0 0 0 0 0 -3.7883 2.0461 1.3289 H 0 0 0 0 0 0 -2.0848 1.6230 1.5190 H 0 0 0 0 0 0 0.1598 3.3583 0.7119 H 0 0 0 0 0 0 2.2538 2.4103 1.6541 H 0 0 0 0 0 0 3.0315 0.1589 0.9307 H 0 0 0 0 0 0 1.7331 -1.1330 -0.7254 H 0 0 0 0 0 0 -1.1007 0.1452 -2.4921 H 0 0 0 0 0 0 0.0074 -1.1201 -2.3225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01364457 > 10.7559 > 6.57175e-05 > 1 > ZINC01364457-1598 $$$$ ZINC01364500 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6900 -7.4032 1.8998 C 0 0 0 0 0 0 5.3765 -7.1057 0.5598 C 0 0 0 0 0 0 4.5037 -7.3851 -0.5724 N 0 0 0 0 0 0 4.3461 -8.5440 -1.2479 C 0 0 0 0 0 0 3.4513 -8.4537 -2.2375 N 0 0 0 0 0 0 2.9880 -7.1591 -2.2091 N 0 0 0 0 0 0 3.6384 -6.5686 -1.2056 C 0 0 0 0 0 0 3.4116 -4.8865 -0.7209 S 0 0 0 0 0 0 2.0501 -4.4363 -1.8552 C 0 0 0 0 0 0 1.5334 -3.0048 -1.7057 C 0 0 0 0 0 0 0.5506 -2.6596 -2.3563 O 0 0 0 0 0 0 2.2016 -2.2120 -0.8492 N 0 0 0 0 0 0 1.9804 -0.8552 -0.4871 C 0 0 0 0 0 0 1.1362 0.0276 -1.2032 C 0 0 0 0 0 0 0.9836 1.3632 -0.7836 C 0 0 0 0 0 0 1.6727 1.8355 0.3508 C 0 0 0 0 0 0 2.5221 0.9645 1.0608 C 0 0 0 0 0 0 2.6754 -0.3711 0.6419 C 0 0 0 0 0 0 1.5073 3.2732 0.7977 C 0 0 0 0 0 0 5.0627 -9.7794 -0.9432 C 0 0 0 0 0 0 6.3763 -9.9264 -1.4371 C 0 0 0 0 0 0 7.1211 -11.0870 -1.1539 C 0 0 0 0 0 0 6.5522 -12.1093 -0.3724 C 0 0 0 0 0 0 5.2395 -11.9749 0.1184 C 0 0 0 0 0 0 4.4846 -10.8184 -0.1670 C 0 0 0 0 0 0 3.2317 -10.7376 0.3130 N 0 0 0 0 0 0 5.3588 -7.1935 2.7348 H 0 0 0 0 0 0 3.7946 -6.7946 2.0311 H 0 0 0 0 0 0 4.3947 -8.4514 1.9689 H 0 0 0 0 0 0 6.2828 -7.7040 0.4636 H 0 0 0 0 0 0 5.6942 -6.0637 0.5179 H 0 0 0 0 0 0 1.2125 -5.1167 -1.6968 H 0 0 0 0 0 0 2.3797 -4.5715 -2.8859 H 0 0 0 0 0 0 2.9524 -2.6854 -0.3685 H 0 0 0 0 0 0 0.5981 -0.2914 -2.0827 H 0 0 0 0 0 0 0.3343 2.0221 -1.3419 H 0 0 0 0 0 0 3.0599 1.3163 1.9293 H 0 0 0 0 0 0 3.3310 -1.0216 1.2018 H 0 0 0 0 0 0 0.5101 3.6426 0.5565 H 0 0 0 0 0 0 1.6479 3.3660 1.8749 H 0 0 0 0 0 0 2.2393 3.9086 0.2987 H 0 0 0 0 0 0 6.8127 -9.1416 -2.0377 H 0 0 0 0 0 0 8.1266 -11.1930 -1.5359 H 0 0 0 0 0 0 7.1206 -13.0010 -0.1513 H 0 0 0 0 0 0 4.8193 -12.7720 0.7144 H 0 0 0 0 0 0 2.5906 -10.1271 -0.1796 H 0 0 0 0 0 0 2.7970 -11.5883 0.6399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01364500 > 20.473 > 8.49837e-05 > 1 > ZINC01364500-1599 $$$$ ZINC01364501 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1611 -3.6315 -1.3318 C 0 0 0 0 0 0 1.6614 -3.6625 -1.0071 C 0 0 0 0 0 0 1.4150 -3.6480 0.4285 N 0 0 0 0 0 0 1.2671 -2.5837 1.2466 C 0 0 0 0 0 0 1.0585 -2.9303 2.5212 N 0 0 0 0 0 0 1.0748 -4.3052 2.5449 N 0 0 0 0 0 0 1.2899 -4.6818 1.2838 C 0 0 0 0 0 0 1.4198 -6.3593 0.7507 S 0 0 0 0 0 0 1.0036 -7.1982 2.3212 C 0 0 0 0 0 0 0.9933 -8.7250 2.2446 C 0 0 0 0 0 0 0.4718 -9.3633 3.1552 O 0 0 0 0 0 0 1.5681 -9.2689 1.1581 N 0 0 0 0 0 0 1.7156 -10.6301 0.7734 C 0 0 0 0 0 0 1.5850 -11.7081 1.6827 C 0 0 0 0 0 0 1.7606 -13.0350 1.2476 C 0 0 0 0 0 0 2.0751 -13.3006 -0.0967 C 0 0 0 0 0 0 2.2175 -12.2368 -1.0060 C 0 0 0 0 0 0 2.0425 -10.9033 -0.5788 C 0 0 0 0 0 0 2.2033 -9.7780 -1.5878 C 0 0 0 0 0 0 1.3308 -1.1922 0.8082 C 0 0 0 0 0 0 0.1784 -0.6245 0.2243 C 0 0 0 0 0 0 0.1918 0.7054 -0.2372 C 0 0 0 0 0 0 1.3630 1.4757 -0.1160 C 0 0 0 0 0 0 2.5152 0.9203 0.4722 C 0 0 0 0 0 0 2.5074 -0.4089 0.9434 C 0 0 0 0 0 0 3.6265 -0.8942 1.5079 N 0 0 0 0 0 0 3.6763 -4.4962 -0.9123 H 0 0 0 0 0 0 3.3262 -3.6376 -2.4094 H 0 0 0 0 0 0 3.6340 -2.7337 -0.9307 H 0 0 0 0 0 0 1.1959 -4.5478 -1.4409 H 0 0 0 0 0 0 1.1635 -2.8047 -1.4598 H 0 0 0 0 0 0 1.7181 -6.9035 3.0905 H 0 0 0 0 0 0 0.0199 -6.8652 2.6547 H 0 0 0 0 0 0 1.8844 -8.5860 0.4866 H 0 0 0 0 0 0 1.3569 -11.5433 2.7247 H 0 0 0 0 0 0 1.6552 -13.8484 1.9505 H 0 0 0 0 0 0 2.2098 -14.3198 -0.4293 H 0 0 0 0 0 0 2.4623 -12.4534 -2.0357 H 0 0 0 0 0 0 3.0304 -9.1266 -1.3045 H 0 0 0 0 0 0 2.4095 -10.1649 -2.5860 H 0 0 0 0 0 0 1.2915 -9.1825 -1.6440 H 0 0 0 0 0 0 -0.7209 -1.2158 0.1319 H 0 0 0 0 0 0 -0.6947 1.1339 -0.6829 H 0 0 0 0 0 0 1.3781 2.4962 -0.4701 H 0 0 0 0 0 0 3.4038 1.5287 0.5588 H 0 0 0 0 0 0 4.3329 -0.2324 1.7951 H 0 0 0 0 0 0 3.5144 -1.6629 2.1581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01364501 > 18.3893 > 9.1135e-05 > 1 > ZINC01364501-1600 $$$$ ZINC01364503 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.0707 3.2278 6.9954 C 0 0 0 0 0 0 -3.2397 1.9472 6.8623 C 0 0 0 0 0 0 -2.3871 1.9523 5.6085 C 0 0 0 0 0 0 -1.0805 2.4786 5.6420 C 0 0 0 0 0 0 -0.2872 2.4878 4.4786 C 0 0 0 0 0 0 -0.7927 1.9643 3.2641 C 0 0 0 0 0 0 -2.1064 1.4493 3.2358 C 0 0 0 0 0 0 -2.8988 1.4405 4.3997 C 0 0 0 0 0 0 -0.0656 1.9487 2.0428 N 0 0 0 0 0 0 1.2454 2.1358 1.8088 C 0 0 0 0 0 0 2.0852 2.3612 2.6760 O 0 0 0 0 0 0 1.6959 2.0509 0.3501 C 0 0 0 0 0 0 0.4320 1.4151 -0.8079 S 0 0 0 0 0 0 1.3634 1.4784 -2.3059 C 0 0 0 0 0 0 2.6030 1.9607 -2.4042 N 0 0 0 0 0 0 2.9435 1.8349 -3.7306 N 0 0 0 0 0 0 1.8813 1.2873 -4.3308 C 0 0 0 0 0 0 0.8630 1.0411 -3.4784 N 0 0 0 0 0 0 -0.4425 0.4628 -3.7666 C 0 0 0 0 0 0 -1.4693 1.5334 -4.1601 C 0 0 0 0 0 0 1.8457 0.9999 -5.7621 C 0 0 0 0 0 0 2.0986 -0.3233 -6.1823 C 0 0 0 0 0 0 2.0542 -0.6608 -7.5482 C 0 0 0 0 0 0 1.7554 0.3283 -8.5033 C 0 0 0 0 0 0 1.5093 1.6527 -8.0943 C 0 0 0 0 0 0 1.5589 2.0000 -6.7284 C 0 0 0 0 0 0 1.3280 3.2787 -6.3845 N 0 0 0 0 0 0 -4.6761 3.2078 7.9016 H 0 0 0 0 0 0 -3.4292 4.1084 7.0417 H 0 0 0 0 0 0 -4.7436 3.3497 6.1463 H 0 0 0 0 0 0 -3.8964 1.0763 6.8481 H 0 0 0 0 0 0 -2.5958 1.8289 7.7348 H 0 0 0 0 0 0 -0.6793 2.8826 6.5602 H 0 0 0 0 0 0 0.7042 2.9095 4.5445 H 0 0 0 0 0 0 -2.5192 1.0515 2.3204 H 0 0 0 0 0 0 -3.9018 1.0411 4.3607 H 0 0 0 0 0 0 -0.5921 1.7185 1.2129 H 0 0 0 0 0 0 2.5785 1.4118 0.3023 H 0 0 0 0 0 0 2.0065 3.0475 0.0345 H 0 0 0 0 0 0 -0.3364 -0.2663 -4.5702 H 0 0 0 0 0 0 -0.7877 -0.0938 -2.8950 H 0 0 0 0 0 0 -2.4379 1.0825 -4.3771 H 0 0 0 0 0 0 -1.6132 2.2591 -3.3590 H 0 0 0 0 0 0 -1.1518 2.0776 -5.0510 H 0 0 0 0 0 0 2.3286 -1.0824 -5.4489 H 0 0 0 0 0 0 2.2494 -1.6762 -7.8628 H 0 0 0 0 0 0 1.7189 0.0734 -9.5525 H 0 0 0 0 0 0 1.2843 2.3985 -8.8430 H 0 0 0 0 0 0 1.7195 3.5940 -5.5050 H 0 0 0 0 0 0 1.3742 3.9772 -7.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01364503 > 19.3762 > 0.000133882 > 1 > ZINC01364503-1601 $$$$ ZINC01364508 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6583 -6.0662 2.1326 C 0 0 0 0 0 0 -0.4520 -5.7768 1.2300 C 0 0 0 0 0 0 -0.7974 -4.8888 0.1285 N 0 0 0 0 0 0 -0.7969 -3.5386 0.1023 C 0 0 0 0 0 0 -1.1872 -3.0372 -1.0761 N 0 0 0 0 0 0 -1.4376 -4.1225 -1.8835 N 0 0 0 0 0 0 -1.1823 -5.1892 -1.1271 C 0 0 0 0 0 0 -1.3276 -6.8379 -1.7280 S 0 0 0 0 0 0 0.2338 -6.8481 -2.6515 C 0 0 0 0 0 0 1.4253 -6.9509 -1.7061 C 0 0 0 0 0 0 1.9430 -5.9268 -1.2653 O 0 0 0 0 0 0 1.8056 -8.1942 -1.3732 N 0 0 0 0 0 0 2.7367 -8.5504 -0.3645 C 0 0 0 0 0 0 4.1050 -8.1672 -0.4201 C 0 0 0 0 0 0 4.9802 -8.5633 0.6123 C 0 0 0 0 0 0 4.5177 -9.3553 1.6774 C 0 0 0 0 0 0 3.1748 -9.7681 1.7132 C 0 0 0 0 0 0 2.2823 -9.3769 0.6945 C 0 0 0 0 0 0 0.8397 -9.8528 0.7595 C 0 0 0 0 0 0 4.6785 -7.3576 -1.5719 C 0 0 0 0 0 0 -0.4165 -2.6928 1.2308 C 0 0 0 0 0 0 0.9534 -2.5986 1.5568 C 0 0 0 0 0 0 1.3775 -1.8141 2.6457 C 0 0 0 0 0 0 0.4289 -1.1166 3.4161 C 0 0 0 0 0 0 -0.9394 -1.1989 3.0946 C 0 0 0 0 0 0 -1.3714 -1.9786 2.0018 C 0 0 0 0 0 0 -2.6862 -2.0226 1.7264 N 0 0 0 0 0 0 -2.4626 -6.5477 1.5755 H 0 0 0 0 0 0 -1.3796 -6.7270 2.9535 H 0 0 0 0 0 0 -2.0552 -5.1472 2.5669 H 0 0 0 0 0 0 -0.0470 -6.7036 0.8290 H 0 0 0 0 0 0 0.3541 -5.3269 1.8092 H 0 0 0 0 0 0 0.2349 -7.6845 -3.3500 H 0 0 0 0 0 0 0.3165 -5.9382 -3.2480 H 0 0 0 0 0 0 1.2117 -8.9366 -1.7053 H 0 0 0 0 0 0 6.0187 -8.2666 0.5871 H 0 0 0 0 0 0 5.1973 -9.6558 2.4618 H 0 0 0 0 0 0 2.8355 -10.3886 2.5299 H 0 0 0 0 0 0 0.6344 -10.5514 -0.0516 H 0 0 0 0 0 0 0.6316 -10.3622 1.7007 H 0 0 0 0 0 0 0.1471 -9.0156 0.6791 H 0 0 0 0 0 0 4.5325 -6.2921 -1.3941 H 0 0 0 0 0 0 5.7483 -7.5357 -1.6805 H 0 0 0 0 0 0 4.2070 -7.6209 -2.5182 H 0 0 0 0 0 0 1.6803 -3.1364 0.9640 H 0 0 0 0 0 0 2.4286 -1.7487 2.8886 H 0 0 0 0 0 0 0.7499 -0.5147 4.2537 H 0 0 0 0 0 0 -1.6527 -0.6555 3.6971 H 0 0 0 0 0 0 -3.2748 -1.3034 2.1200 H 0 0 0 0 0 0 -2.9404 -2.2727 0.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01364508 > 15.5973 > 0.000133428 > 1 > ZINC01364508-1602 $$$$ ZINC01364513 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7849 -3.9050 -1.4436 C 0 0 0 0 0 0 1.3631 -3.8574 -0.8678 C 0 0 0 0 0 0 1.3676 -3.7408 0.5841 N 0 0 0 0 0 0 1.3913 -2.6211 1.3388 C 0 0 0 0 0 0 1.3958 -2.8764 2.6514 N 0 0 0 0 0 0 1.3786 -4.2466 2.7685 N 0 0 0 0 0 0 1.3632 -4.7117 1.5187 C 0 0 0 0 0 0 1.3544 -6.4237 1.0903 S 0 0 0 0 0 0 1.1600 -7.1416 2.7605 C 0 0 0 0 0 0 1.0821 -8.6678 2.7907 C 0 0 0 0 0 0 0.6481 -9.2229 3.7969 O 0 0 0 0 0 0 1.5032 -9.3055 1.6849 N 0 0 0 0 0 0 1.5455 -10.6947 1.3814 C 0 0 0 0 0 0 1.5622 -11.6885 2.3882 C 0 0 0 0 0 0 1.6376 -13.0484 2.0448 C 0 0 0 0 0 0 1.7097 -13.4296 0.6950 C 0 0 0 0 0 0 1.7071 -12.4550 -0.3236 C 0 0 0 0 0 0 1.6205 -11.0784 0.0158 C 0 0 0 0 0 0 1.6078 -10.0026 -1.0674 C 0 0 0 0 0 0 1.8018 -12.9207 -1.7667 C 0 0 0 0 0 0 1.4164 -1.2643 0.7993 C 0 0 0 0 0 0 0.1967 -0.6915 0.3804 C 0 0 0 0 0 0 0.1665 0.6043 -0.1688 C 0 0 0 0 0 0 1.3614 1.3353 -0.3016 C 0 0 0 0 0 0 2.5820 0.7751 0.1207 C 0 0 0 0 0 0 2.6193 -0.5196 0.6785 C 0 0 0 0 0 0 3.8051 -1.0101 1.0782 N 0 0 0 0 0 0 2.7621 -3.9869 -2.5305 H 0 0 0 0 0 0 3.3436 -3.0019 -1.1925 H 0 0 0 0 0 0 3.3413 -4.7599 -1.0579 H 0 0 0 0 0 0 0.8065 -4.7505 -1.1531 H 0 0 0 0 0 0 0.8178 -3.0123 -1.2886 H 0 0 0 0 0 0 1.9967 -6.8333 3.3883 H 0 0 0 0 0 0 0.2536 -6.7425 3.2177 H 0 0 0 0 0 0 1.7555 -8.6838 0.9319 H 0 0 0 0 0 0 1.5275 -11.4306 3.4359 H 0 0 0 0 0 0 1.6463 -13.7990 2.8214 H 0 0 0 0 0 0 1.7718 -14.4798 0.4485 H 0 0 0 0 0 0 2.5560 -9.4647 -1.0703 H 0 0 0 0 0 0 1.4464 -10.3973 -2.0683 H 0 0 0 0 0 0 0.8052 -9.2868 -0.8870 H 0 0 0 0 0 0 0.8854 -12.6802 -2.3062 H 0 0 0 0 0 0 2.6436 -12.4446 -2.2700 H 0 0 0 0 0 0 1.9494 -13.9992 -1.8290 H 0 0 0 0 0 0 -0.7207 -1.2527 0.4830 H 0 0 0 0 0 0 -0.7714 1.0368 -0.4872 H 0 0 0 0 0 0 1.3430 2.3295 -0.7238 H 0 0 0 0 0 0 3.4883 1.3534 0.0131 H 0 0 0 0 0 0 4.5677 -0.3587 1.1952 H 0 0 0 0 0 0 3.7854 -1.7308 1.7900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01364513 > 18.0294 > 0.000117462 > 1 > ZINC01364513-1603 $$$$ ZINC01364519 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4138 -3.9333 2.6070 C 0 0 0 0 0 0 2.5208 -3.9017 1.5444 C 0 0 0 0 0 0 1.9785 -3.7862 0.1974 N 0 0 0 0 0 0 1.6866 -2.6672 -0.4999 C 0 0 0 0 0 0 1.1925 -2.9237 -1.7158 N 0 0 0 0 0 0 1.1523 -4.2941 -1.8242 N 0 0 0 0 0 0 1.6256 -4.7583 -0.6667 C 0 0 0 0 0 0 1.7801 -6.4690 -0.2634 S 0 0 0 0 0 0 1.1652 -7.1973 -1.8232 C 0 0 0 0 0 0 1.1390 -8.7262 -1.8547 C 0 0 0 0 0 0 0.8526 -9.2916 -2.9068 O 0 0 0 0 0 0 1.4329 -9.3548 -0.7050 N 0 0 0 0 0 0 1.4984 -10.7359 -0.3833 C 0 0 0 0 0 0 1.2223 -11.7820 -1.2965 C 0 0 0 0 0 0 1.3131 -13.1239 -0.8839 C 0 0 0 0 0 0 1.6785 -13.4301 0.4387 C 0 0 0 0 0 0 1.9534 -12.3946 1.3514 C 0 0 0 0 0 0 1.8654 -11.0385 0.9482 C 0 0 0 0 0 0 2.1191 -9.9692 1.7857 O 0 0 0 0 0 0 2.4870 -10.2407 3.1300 C 0 0 0 0 0 0 1.8768 -1.3095 0.0033 C 0 0 0 0 0 0 3.1714 -0.7515 -0.0588 C 0 0 0 0 0 0 3.4158 0.5448 0.4328 C 0 0 0 0 0 0 2.3615 1.2911 0.9907 C 0 0 0 0 0 0 1.0650 0.7457 1.0501 C 0 0 0 0 0 0 0.8109 -0.5495 0.5534 C 0 0 0 0 0 0 -0.4441 -1.0259 0.6211 N 0 0 0 0 0 0 0.7469 -4.7835 2.4597 H 0 0 0 0 0 0 1.8377 -4.0141 3.6082 H 0 0 0 0 0 0 0.8098 -3.0251 2.5763 H 0 0 0 0 0 0 3.1341 -4.8009 1.6071 H 0 0 0 0 0 0 3.1918 -3.0625 1.7286 H 0 0 0 0 0 0 0.1528 -6.8392 -2.0129 H 0 0 0 0 0 0 1.7865 -6.8502 -2.6495 H 0 0 0 0 0 0 1.6567 -8.7416 0.0677 H 0 0 0 0 0 0 0.9384 -11.5846 -2.3185 H 0 0 0 0 0 0 1.1012 -13.9171 -1.5863 H 0 0 0 0 0 0 1.7478 -14.4612 0.7538 H 0 0 0 0 0 0 2.2301 -12.6694 2.3572 H 0 0 0 0 0 0 1.6994 -10.7800 3.6579 H 0 0 0 0 0 0 3.4152 -10.8114 3.1820 H 0 0 0 0 0 0 2.6498 -9.2995 3.6550 H 0 0 0 0 0 0 3.9804 -1.3245 -0.4879 H 0 0 0 0 0 0 4.4098 0.9659 0.3815 H 0 0 0 0 0 0 2.5448 2.2858 1.3705 H 0 0 0 0 0 0 0.2682 1.3353 1.4798 H 0 0 0 0 0 0 -1.1902 -0.3661 0.7869 H 0 0 0 0 0 0 -0.6945 -1.7527 -0.0388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01364519 > 16.8463 > 0.00014326 > 1 > ZINC01364519-1604 $$$$ ZINC01364529 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9710 -3.6665 3.1718 C 0 0 0 0 0 0 2.2664 -3.4274 2.3842 C 0 0 0 0 0 0 2.0169 -3.2925 0.9553 N 0 0 0 0 0 0 1.7275 -2.1762 0.2525 C 0 0 0 0 0 0 1.5477 -2.4125 -1.0516 N 0 0 0 0 0 0 1.7249 -3.7663 -1.2168 N 0 0 0 0 0 0 1.9982 -4.2417 -0.0010 C 0 0 0 0 0 0 2.3018 -5.9415 0.3618 S 0 0 0 0 0 0 2.0903 -6.6444 -1.3123 C 0 0 0 0 0 0 2.2667 -8.1611 -1.3983 C 0 0 0 0 0 0 2.2112 -8.7033 -2.4984 O 0 0 0 0 0 0 2.4736 -8.8073 -0.2391 N 0 0 0 0 0 0 2.6769 -10.1876 0.0382 C 0 0 0 0 0 0 2.6221 -11.2123 -0.9394 C 0 0 0 0 0 0 2.8333 -12.5563 -0.5746 C 0 0 0 0 0 0 3.0992 -12.8929 0.7656 C 0 0 0 0 0 0 3.1526 -11.8817 1.7427 C 0 0 0 0 0 0 2.9420 -10.5366 1.3830 C 0 0 0 0 0 0 3.0124 -9.3183 2.6092 Cl 0 0 0 0 0 0 1.6117 -0.8421 0.8353 C 0 0 0 0 0 0 2.7980 -0.1240 1.0967 C 0 0 0 0 0 0 2.7453 1.1567 1.6787 C 0 0 0 0 0 0 1.5003 1.7265 2.0029 C 0 0 0 0 0 0 0.3110 1.0208 1.7389 C 0 0 0 0 0 0 0.3554 -0.2596 1.1497 C 0 0 0 0 0 0 -0.8051 -0.8923 0.9061 N 0 0 0 0 0 0 0.4741 -4.5822 2.8495 H 0 0 0 0 0 0 1.1759 -3.7590 4.2386 H 0 0 0 0 0 0 0.2697 -2.8410 3.0404 H 0 0 0 0 0 0 2.9683 -4.2452 2.5495 H 0 0 0 0 0 0 2.7611 -2.5249 2.7437 H 0 0 0 0 0 0 1.0945 -6.3982 -1.6826 H 0 0 0 0 0 0 2.8069 -6.1789 -1.9900 H 0 0 0 0 0 0 2.5072 -8.2001 0.5698 H 0 0 0 0 0 0 2.4182 -10.9988 -1.9772 H 0 0 0 0 0 0 2.7899 -13.3294 -1.3286 H 0 0 0 0 0 0 3.2610 -13.9246 1.0435 H 0 0 0 0 0 0 3.3551 -12.1360 2.7726 H 0 0 0 0 0 0 3.7537 -0.5615 0.8474 H 0 0 0 0 0 0 3.6580 1.7009 1.8759 H 0 0 0 0 0 0 1.4552 2.7084 2.4512 H 0 0 0 0 0 0 -0.6352 1.4762 1.9928 H 0 0 0 0 0 0 -1.6530 -0.3443 0.9202 H 0 0 0 0 0 0 -0.7986 -1.5986 0.1797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01364529 > 16.8412 > 6.68781e-05 > 1 > ZINC01364529-1605 $$$$ ZINC01364530 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.2631 3.2143 -3.4068 C 0 0 0 0 0 0 0.8009 2.9451 -3.7874 C 0 0 0 0 0 0 0.4728 1.5276 -3.7181 N 0 0 0 0 0 0 0.5918 0.5881 -4.6812 C 0 0 0 0 0 0 0.2042 -0.6260 -4.2764 N 0 0 0 0 0 0 -0.1894 -0.4785 -2.9670 N 0 0 0 0 0 0 -0.0104 0.8122 -2.6833 C 0 0 0 0 0 0 -0.3490 1.5454 -1.1135 S 0 0 0 0 0 0 -1.0493 0.0905 -0.2563 C 0 0 0 0 0 0 -1.4879 0.3476 1.1856 C 0 0 0 0 0 0 -2.1620 -0.5008 1.7629 O 0 0 0 0 0 0 -1.1014 1.5136 1.7326 N 0 0 0 0 0 0 -1.3449 2.0384 3.0320 C 0 0 0 0 0 0 -1.1176 3.4190 3.2206 C 0 0 0 0 0 0 -1.3217 4.0128 4.4814 C 0 0 0 0 0 0 -1.7485 3.2277 5.5688 C 0 0 0 0 0 0 -1.9674 1.8485 5.3957 C 0 0 0 0 0 0 -1.7645 1.2537 4.1350 C 0 0 0 0 0 0 -2.4787 0.8871 6.7335 Cl 0 0 0 0 0 0 1.0946 0.8472 -6.0275 C 0 0 0 0 0 0 0.2062 1.3974 -6.9759 C 0 0 0 0 0 0 0.6446 1.6889 -8.2815 C 0 0 0 0 0 0 1.9789 1.4299 -8.6450 C 0 0 0 0 0 0 2.8705 0.8739 -7.7080 C 0 0 0 0 0 0 2.4369 0.5726 -6.4004 C 0 0 0 0 0 0 3.3192 0.0325 -5.5422 N 0 0 0 0 0 0 2.4919 4.2785 -3.4693 H 0 0 0 0 0 0 2.4748 2.8887 -2.3878 H 0 0 0 0 0 0 2.9486 2.6899 -4.0744 H 0 0 0 0 0 0 0.6060 3.3039 -4.7983 H 0 0 0 0 0 0 0.1285 3.5004 -3.1331 H 0 0 0 0 0 0 -1.9117 -0.2738 -0.8161 H 0 0 0 0 0 0 -0.3126 -0.7135 -0.2469 H 0 0 0 0 0 0 -0.6090 2.1149 1.0877 H 0 0 0 0 0 0 -0.7900 4.0380 2.3976 H 0 0 0 0 0 0 -1.1507 5.0710 4.6154 H 0 0 0 0 0 0 -1.9056 3.6791 6.5376 H 0 0 0 0 0 0 -1.9315 0.1912 4.0442 H 0 0 0 0 0 0 -0.8184 1.5956 -6.6969 H 0 0 0 0 0 0 -0.0415 2.1097 -9.0029 H 0 0 0 0 0 0 2.3200 1.6534 -9.6455 H 0 0 0 0 0 0 3.8903 0.6798 -8.0072 H 0 0 0 0 0 0 2.9386 -0.5134 -4.7784 H 0 0 0 0 0 0 4.1670 -0.3600 -5.9254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01364530 > 23.3879 > 0.000123766 > 1 > ZINC01364530-1606 $$$$ ZINC01366248 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0757 0.8473 1.9486 C 0 0 0 0 0 0 0.3153 2.3335 2.2535 C 0 0 0 0 0 0 1.8056 2.6968 2.1772 C 0 0 0 0 0 0 -0.5241 3.2298 1.3531 C 0 0 0 0 0 0 -0.3330 3.2241 -0.0451 C 0 0 0 0 0 0 -1.1111 4.0540 -0.8726 C 0 0 0 0 0 0 -2.0863 4.8955 -0.3045 C 0 0 0 0 0 0 -2.2989 4.9196 1.1077 C 0 0 0 0 0 0 -1.5034 4.0759 1.9164 C 0 0 0 0 0 0 -3.3511 5.8733 1.3517 C 0 0 0 0 0 0 -3.7306 6.3844 0.0812 C 0 0 0 0 0 0 -2.9642 5.7913 -0.9115 N 0 0 0 0 0 0 -3.0400 5.9842 -1.8984 H 0 0 0 0 0 0 -4.7059 7.3185 -0.1082 N 0 0 0 0 0 0 -5.2410 7.6690 1.0656 C 0 0 0 0 0 0 -4.9329 7.2363 2.2999 N 0 0 0 0 0 0 -3.9673 6.3132 2.4579 N 0 0 0 0 0 0 -6.5172 8.8984 0.9437 S 0 0 0 0 0 0 -7.4192 8.6312 2.5082 C 0 0 0 0 0 0 -8.7226 9.4168 2.6318 C 0 0 0 0 0 0 -9.5038 9.1307 3.5350 O 0 0 0 0 0 0 -8.9321 10.3837 1.7205 N 0 0 0 0 0 0 -10.0290 11.2742 1.5680 C 0 0 0 0 0 0 -10.1401 11.9526 0.3347 C 0 0 0 0 0 0 -11.1919 12.8625 0.1115 C 0 0 0 0 0 0 -12.1384 13.1077 1.1224 C 0 0 0 0 0 0 -12.0311 12.4452 2.3581 C 0 0 0 0 0 0 -10.9805 11.5345 2.5848 C 0 0 0 0 0 0 -13.1477 13.9828 0.9067 F 0 0 0 0 0 0 0.6342 0.2105 2.6351 H 0 0 0 0 0 0 0.3810 0.5875 0.9350 H 0 0 0 0 0 0 -0.9801 0.5945 2.0519 H 0 0 0 0 0 0 -0.0034 2.5043 3.2830 H 0 0 0 0 0 0 1.9649 3.7429 2.4409 H 0 0 0 0 0 0 2.3934 2.0912 2.8675 H 0 0 0 0 0 0 2.2095 2.5421 1.1765 H 0 0 0 0 0 0 0.4132 2.5811 -0.4885 H 0 0 0 0 0 0 -0.9548 4.0399 -1.9414 H 0 0 0 0 0 0 -1.6596 4.0897 2.9855 H 0 0 0 0 0 0 -7.6512 7.5701 2.6068 H 0 0 0 0 0 0 -6.7767 8.8972 3.3481 H 0 0 0 0 0 0 -8.2117 10.4326 1.0140 H 0 0 0 0 0 0 -9.4237 11.7780 -0.4547 H 0 0 0 0 0 0 -11.2769 13.3757 -0.8346 H 0 0 0 0 0 0 -12.7561 12.6391 3.1344 H 0 0 0 0 0 0 -10.9246 11.0546 3.5501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01366248 > -8.72487 > 0.000161947 > 1 > ZINC01366248-1607 $$$$ ZINC01366449 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.5251 5.4627 3.0119 C 0 0 0 0 0 0 -3.7301 4.1127 3.6762 C 0 0 0 0 0 0 -4.4726 4.0363 4.8734 C 0 0 0 0 0 0 -4.6773 2.7974 5.5106 C 0 0 0 0 0 0 -4.1406 1.6156 4.9607 C 0 0 0 0 0 0 -3.3960 1.6905 3.7623 C 0 0 0 0 0 0 -3.1912 2.9290 3.1188 C 0 0 0 0 0 0 -2.4074 2.8993 1.8770 C 0 0 0 0 0 0 -1.8850 1.7609 1.3692 C 0 0 0 0 0 0 -2.0930 0.4779 2.0635 C 0 0 0 0 0 0 -1.6200 -0.5964 1.7012 O 0 0 0 0 0 0 -2.8367 0.5246 3.1833 N 0 0 0 0 0 0 -2.9852 -0.3519 3.6537 H 0 0 0 0 0 0 -1.1003 1.7786 0.0577 C 0 0 0 0 0 0 0.2611 1.2260 0.1727 N 0 0 0 0 0 0 1.1433 1.9370 1.1185 C 0 0 0 0 0 0 2.1416 2.8608 0.3975 C 0 0 0 0 0 0 1.5174 4.0990 0.1268 O 0 0 0 0 0 0 0.6876 0.2590 -0.6800 C 0 0 0 0 0 0 0.0917 -0.0438 -1.7135 O 0 0 0 0 0 0 1.9529 -0.4802 -0.3417 C 0 0 0 0 0 0 3.0087 -0.5313 -1.2778 C 0 0 0 0 0 0 4.1876 -1.2448 -0.9820 C 0 0 0 0 0 0 4.3097 -1.9276 0.2433 C 0 0 0 0 0 0 3.2491 -1.9058 1.1689 C 0 0 0 0 0 0 2.0701 -1.1926 0.8737 C 0 0 0 0 0 0 5.7538 -2.7976 0.6060 Cl 0 0 0 0 0 0 -4.3686 0.2874 5.6599 C 0 0 0 0 0 0 -3.9592 5.4645 2.0118 H 0 0 0 0 0 0 -3.9949 6.2643 3.5822 H 0 0 0 0 0 0 -2.4616 5.6895 2.9303 H 0 0 0 0 0 0 -4.8921 4.9302 5.3122 H 0 0 0 0 0 0 -5.2499 2.7628 6.4263 H 0 0 0 0 0 0 -2.2532 3.8304 1.3545 H 0 0 0 0 0 0 -1.0208 2.7976 -0.3227 H 0 0 0 0 0 0 -1.7038 1.2366 -0.6728 H 0 0 0 0 0 0 0.5751 2.5182 1.8449 H 0 0 0 0 0 0 1.6914 1.2210 1.7275 H 0 0 0 0 0 0 2.9958 3.0519 1.0487 H 0 0 0 0 0 0 2.5374 2.4211 -0.5189 H 0 0 0 0 0 0 2.1303 4.6617 -0.3244 H 0 0 0 0 0 0 2.9098 -0.0235 -2.2272 H 0 0 0 0 0 0 4.9958 -1.2771 -1.6980 H 0 0 0 0 0 0 3.3372 -2.4451 2.1007 H 0 0 0 0 0 0 1.2477 -1.1978 1.5768 H 0 0 0 0 0 0 -3.4167 -0.1611 5.9455 H 0 0 0 0 0 0 -4.9652 0.4113 6.5641 H 0 0 0 0 0 0 -4.8974 -0.4031 5.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01366449 > 21.4475 > 5.51907e-05 > 1 > ZINC01366449-1608 $$$$ ZINC01366450 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.5323 5.4620 3.0104 C 0 0 0 0 0 0 -3.7344 4.1115 3.6746 C 0 0 0 0 0 0 -4.4771 4.0333 4.8715 C 0 0 0 0 0 0 -4.6790 2.7940 5.5087 C 0 0 0 0 0 0 -4.1394 1.6134 4.9589 C 0 0 0 0 0 0 -3.3947 1.6901 3.7607 C 0 0 0 0 0 0 -3.1926 2.9291 3.1173 C 0 0 0 0 0 0 -2.4083 2.9012 1.8758 C 0 0 0 0 0 0 -1.8830 1.7641 1.3681 C 0 0 0 0 0 0 -2.0880 0.4806 2.0626 C 0 0 0 0 0 0 -1.6118 -0.5925 1.7008 O 0 0 0 0 0 0 -2.8324 0.5255 3.1820 N 0 0 0 0 0 0 -2.9790 -0.3512 3.6524 H 0 0 0 0 0 0 -1.0982 1.7838 0.0567 C 0 0 0 0 0 0 0.2635 1.2315 0.1712 N 0 0 0 0 0 0 1.1457 1.9423 1.1170 C 0 0 0 0 0 0 2.1439 2.8663 0.3961 C 0 0 0 0 0 0 1.5186 4.1033 0.1231 O 0 0 0 0 0 0 0.6897 0.2645 -0.6814 C 0 0 0 0 0 0 0.0947 -0.0375 -1.7156 O 0 0 0 0 0 0 1.9534 -0.4770 -0.3418 C 0 0 0 0 0 0 3.0097 -0.5310 -1.2773 C 0 0 0 0 0 0 4.1865 -1.2473 -0.9805 C 0 0 0 0 0 0 4.3060 -1.9299 0.2450 C 0 0 0 0 0 0 3.2451 -1.9052 1.1701 C 0 0 0 0 0 0 2.0681 -1.1892 0.8740 C 0 0 0 0 0 0 5.8964 -2.8925 0.6468 Br 0 0 0 0 0 0 -4.3646 0.2847 5.6581 C 0 0 0 0 0 0 -3.9662 5.4629 2.0101 H 0 0 0 0 0 0 -4.0042 6.2625 3.5805 H 0 0 0 0 0 0 -2.4694 5.6914 2.9291 H 0 0 0 0 0 0 -4.8988 4.9263 5.3103 H 0 0 0 0 0 0 -5.2518 2.7581 6.4242 H 0 0 0 0 0 0 -2.2564 3.8327 1.3532 H 0 0 0 0 0 0 -1.0190 2.8033 -0.3224 H 0 0 0 0 0 0 -1.7014 1.2425 -0.6746 H 0 0 0 0 0 0 0.5773 2.5235 1.8434 H 0 0 0 0 0 0 1.6938 1.2264 1.7261 H 0 0 0 0 0 0 2.9971 3.0592 1.0481 H 0 0 0 0 0 0 2.5412 2.4258 -0.5193 H 0 0 0 0 0 0 2.1316 4.6668 -0.3271 H 0 0 0 0 0 0 2.9125 -0.0234 -2.2270 H 0 0 0 0 0 0 4.9958 -1.2825 -1.6950 H 0 0 0 0 0 0 3.3325 -2.4446 2.1018 H 0 0 0 0 0 0 1.2452 -1.1922 1.5767 H 0 0 0 0 0 0 -3.4117 -0.1615 5.9440 H 0 0 0 0 0 0 -4.9617 0.4072 6.5620 H 0 0 0 0 0 0 -4.8915 -0.4071 5.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01366450 > 21.387 > 6.47681e-05 > 1 > ZINC01366450-1609 $$$$ ZINC01366534 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5610 0.4425 -0.1060 C 0 0 0 0 0 0 1.0598 0.2447 -0.2187 C 0 0 0 0 0 0 0.2147 1.3755 -0.2430 C 0 0 0 0 0 0 -1.1793 1.2126 -0.3468 C 0 0 0 0 0 0 -2.1113 2.3402 -0.3745 C 0 0 0 0 0 0 -3.4474 2.1712 -0.5003 C 0 0 0 0 0 0 -4.0145 0.8134 -0.6081 C 0 0 0 0 0 0 -5.2039 0.5705 -0.7891 O 0 0 0 0 0 0 -3.1376 -0.2062 -0.5406 N 0 0 0 0 0 0 -3.5267 -1.1321 -0.6063 H 0 0 0 0 0 0 -1.7326 -0.0765 -0.4293 C 0 0 0 0 0 0 -0.8991 -1.2109 -0.4046 C 0 0 0 0 0 0 0.5001 -1.0550 -0.2990 C 0 0 0 0 0 0 1.3856 -2.2883 -0.2741 C 0 0 0 0 0 0 -4.3959 3.3697 -0.4699 C 0 0 0 0 0 0 -5.1840 3.5524 -1.7066 N 0 0 0 0 0 0 -4.3786 3.7179 -2.9314 C 0 0 0 0 0 0 -4.4552 2.5056 -3.8777 C 0 0 0 0 0 0 -3.5219 2.6898 -4.9197 O 0 0 0 0 0 0 -6.5440 3.5810 -1.6589 C 0 0 0 0 0 0 -7.1854 3.4353 -0.6193 O 0 0 0 0 0 0 -7.3172 3.7798 -2.9336 C 0 0 0 0 0 0 -7.2435 4.9916 -3.6584 C 0 0 0 0 0 0 -7.9951 5.1604 -4.8388 C 0 0 0 0 0 0 -8.8392 4.1292 -5.2914 C 0 0 0 0 0 0 -8.9398 2.9317 -4.5592 C 0 0 0 0 0 0 -8.1881 2.7614 -3.3793 C 0 0 0 0 0 0 -9.5593 4.2922 -6.4256 F 0 0 0 0 0 0 3.0688 0.0148 -0.9707 H 0 0 0 0 0 0 2.8219 1.4999 -0.0560 H 0 0 0 0 0 0 2.9434 -0.0381 0.7946 H 0 0 0 0 0 0 0.6339 2.3693 -0.1819 H 0 0 0 0 0 0 -1.6922 3.3300 -0.2756 H 0 0 0 0 0 0 -1.3293 -2.1998 -0.4673 H 0 0 0 0 0 0 2.0823 -2.2754 -1.1125 H 0 0 0 0 0 0 1.9583 -2.3287 0.6527 H 0 0 0 0 0 0 0.7982 -3.2042 -0.3429 H 0 0 0 0 0 0 -5.0233 3.2506 0.4154 H 0 0 0 0 0 0 -3.8317 4.2859 -0.2940 H 0 0 0 0 0 0 -4.6552 4.6282 -3.4597 H 0 0 0 0 0 0 -3.3348 3.8780 -2.6580 H 0 0 0 0 0 0 -4.2188 1.5795 -3.3545 H 0 0 0 0 0 0 -5.4493 2.3889 -4.3090 H 0 0 0 0 0 0 -3.5797 1.9575 -5.5166 H 0 0 0 0 0 0 -6.6170 5.7989 -3.3075 H 0 0 0 0 0 0 -7.9335 6.0830 -5.3968 H 0 0 0 0 0 0 -9.5997 2.1485 -4.9019 H 0 0 0 0 0 0 -8.2765 1.8454 -2.8109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01366534 > 21.0198 > 9.57513e-05 > 1 > ZINC01366534-1610 $$$$ ZINC01368353 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.6550 -7.3676 1.9528 C 0 0 0 0 0 0 0.9780 -5.9047 1.7949 C 0 0 0 0 0 0 1.7640 -5.4440 0.7671 C 0 0 0 0 0 0 1.9066 -3.7136 0.7951 S 0 0 0 0 0 0 0.9035 -3.5822 2.2241 C 0 0 0 0 0 0 0.5145 -4.8393 2.6521 C 0 0 0 0 0 0 -0.3387 -5.0228 3.8728 C 0 0 0 0 0 0 -1.2168 -4.2324 4.2067 O 0 0 0 0 0 0 -0.0210 -6.0507 4.6494 N 0 0 0 0 0 0 0.5465 -2.3992 2.7976 N 0 0 0 0 0 0 1.0495 -1.1682 2.6092 C 0 0 0 0 0 0 2.0425 -0.9167 1.9287 O 0 0 0 0 0 0 0.3294 -0.0394 3.3525 C 0 0 0 0 0 0 0.4314 1.2568 2.6530 N 0 0 0 0 0 0 -0.3665 1.3688 1.4159 C 0 0 0 0 0 0 0.4912 1.4685 0.1377 C 0 0 0 0 0 0 -0.3730 1.5528 -1.1039 C 0 0 0 0 0 0 -0.6860 0.3852 -1.8305 C 0 0 0 0 0 0 -1.4963 0.4653 -2.9797 C 0 0 0 0 0 0 -1.9962 1.7117 -3.4046 C 0 0 0 0 0 0 -1.6859 2.8787 -2.6795 C 0 0 0 0 0 0 -0.8756 2.7996 -1.5302 C 0 0 0 0 0 0 1.1858 2.2516 3.1943 C 0 0 0 0 0 0 1.8576 2.0826 4.2137 O 0 0 0 0 0 0 1.2650 3.5854 2.5406 C 0 0 0 0 0 0 2.3228 4.4524 2.4724 C 0 0 0 0 0 0 1.8715 5.6071 1.7741 C 0 0 0 0 0 0 0.5579 5.3769 1.4836 C 0 0 0 0 0 0 0.1712 4.1602 1.9547 O 0 0 0 0 0 0 2.4446 -6.2300 -0.3060 C 0 0 0 0 0 0 0.7163 -7.9006 1.0039 H 0 0 0 0 0 0 1.3452 -7.8541 2.6417 H 0 0 0 0 0 0 -0.3594 -7.5208 2.3216 H 0 0 0 0 0 0 0.7564 -6.6373 4.3963 H 0 0 0 0 0 0 -0.5373 -6.1817 5.5038 H 0 0 0 0 0 0 -0.2192 -2.4712 3.4562 H 0 0 0 0 0 0 0.7174 -0.0146 4.3718 H 0 0 0 0 0 0 -0.7265 -0.2901 3.4590 H 0 0 0 0 0 0 -1.0654 2.2011 1.4867 H 0 0 0 0 0 0 -1.0095 0.4936 1.3148 H 0 0 0 0 0 0 1.1498 0.6042 0.0497 H 0 0 0 0 0 0 1.1457 2.3392 0.1591 H 0 0 0 0 0 0 -0.3053 -0.5740 -1.5085 H 0 0 0 0 0 0 -1.7333 -0.4303 -3.5353 H 0 0 0 0 0 0 -2.6171 1.7724 -4.2865 H 0 0 0 0 0 0 -2.0692 3.8348 -3.0049 H 0 0 0 0 0 0 -0.6409 3.6966 -0.9751 H 0 0 0 0 0 0 3.3049 4.2630 2.8818 H 0 0 0 0 0 0 2.4338 6.4958 1.5262 H 0 0 0 0 0 0 -0.2119 5.9457 0.9816 H 0 0 0 0 0 0 1.7166 -6.6479 -1.0014 H 0 0 0 0 0 0 3.1295 -5.6034 -0.8784 H 0 0 0 0 0 0 3.0235 -7.0506 0.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01368353 > -3.06819 > 0.000156732 > 1 > ZINC01368353-1611 $$$$ ZINC01371464 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6470 -4.5809 1.4453 C 0 0 0 0 0 0 -0.4019 -4.2665 2.3297 C 0 0 0 0 0 0 -1.6501 -3.8537 1.8238 C 0 0 0 0 0 0 -1.8644 -3.7466 0.4329 C 0 0 0 0 0 0 -0.8068 -4.0725 -0.4446 C 0 0 0 0 0 0 0.4432 -4.4848 0.0561 C 0 0 0 0 0 0 -3.1685 -3.3004 -0.0903 C 0 0 0 0 0 0 -4.3001 -4.1199 0.1095 C 0 0 0 0 0 0 -5.5652 -3.7381 -0.3725 C 0 0 0 0 0 0 -5.7124 -2.5201 -1.0579 C 0 0 0 0 0 0 -4.5965 -1.6879 -1.2604 C 0 0 0 0 0 0 -3.3180 -2.0717 -0.7862 C 0 0 0 0 0 0 -2.1622 -1.2540 -0.9304 N 0 0 0 0 0 0 -1.9165 -0.2220 -1.7545 C 0 0 0 0 0 0 -2.7189 0.2281 -2.5682 O 0 0 0 0 0 0 -0.5296 0.4146 -1.6506 C 0 0 0 0 0 0 0.6945 -0.5730 -0.7181 S 0 0 0 0 0 0 2.0900 0.4916 -0.8553 C 0 0 0 0 0 0 2.0848 1.6911 -1.4466 N 0 0 0 0 0 0 3.3282 2.3058 -1.4014 N 0 0 0 0 0 0 4.2388 1.5509 -0.7740 C 0 0 0 0 0 0 3.6416 0.0085 -0.1837 S 0 0 0 0 0 0 5.5928 1.9256 -0.5818 N 0 0 0 0 0 0 6.2185 3.0584 -0.9381 C 0 0 0 0 0 0 5.6859 4.0039 -1.5132 O 0 0 0 0 0 0 7.7091 3.1281 -0.5733 C 0 0 0 0 0 0 8.1298 4.4210 0.1488 C 0 0 0 0 0 0 9.3693 4.4713 -0.7506 C 0 0 0 0 0 0 8.6298 3.5548 -1.7309 C 0 0 0 0 0 0 1.6045 -4.8991 1.8319 H 0 0 0 0 0 0 -0.2507 -4.3419 3.3969 H 0 0 0 0 0 0 -2.4498 -3.6104 2.5088 H 0 0 0 0 0 0 -0.9574 -4.0026 -1.5128 H 0 0 0 0 0 0 1.2438 -4.7289 -0.6271 H 0 0 0 0 0 0 -4.1932 -5.0579 0.6350 H 0 0 0 0 0 0 -6.4215 -4.3781 -0.2149 H 0 0 0 0 0 0 -6.6822 -2.2181 -1.4263 H 0 0 0 0 0 0 -4.7500 -0.7516 -1.7751 H 0 0 0 0 0 0 -1.3632 -1.5386 -0.3794 H 0 0 0 0 0 0 -0.6411 1.3921 -1.1802 H 0 0 0 0 0 0 -0.1560 0.5869 -2.6607 H 0 0 0 0 0 0 6.1639 1.2459 -0.1101 H 0 0 0 0 0 0 8.0827 2.2383 -0.0640 H 0 0 0 0 0 0 7.4536 5.2625 -0.0184 H 0 0 0 0 0 0 8.3513 4.2964 1.2089 H 0 0 0 0 0 0 10.2416 3.9955 -0.2993 H 0 0 0 0 0 0 9.6062 5.4609 -1.1436 H 0 0 0 0 0 0 9.2426 2.7524 -2.1419 H 0 0 0 0 0 0 8.1196 4.1086 -2.5224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 29 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01371464 > 0.234979 > 9.19654e-05 > 1 > ZINC01371464-1612 $$$$ ZINC01371921 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.3749 5.0375 1.2164 C 0 0 0 0 0 0 4.9305 4.8868 -0.1021 C 0 0 0 0 0 0 3.8758 4.1181 -0.4059 N 0 0 0 0 0 0 3.2774 3.5114 0.6044 C 0 0 0 0 0 0 3.6034 3.5738 1.8868 N 0 0 0 0 0 0 4.6583 4.3417 2.1961 C 0 0 0 0 0 0 1.8902 2.4968 0.1536 S 0 0 0 0 0 0 1.2390 2.0229 1.7909 C 0 0 0 0 0 0 -0.0291 1.1742 1.7516 C 0 0 0 0 0 0 -0.6175 0.9394 2.8044 O 0 0 0 0 0 0 -0.4270 0.7400 0.5427 N 0 0 0 0 0 0 -1.5492 -0.0526 0.1810 C 0 0 0 0 0 0 -2.2741 -0.8530 1.0959 C 0 0 0 0 0 0 -3.3682 -1.6242 0.6568 C 0 0 0 0 0 0 -3.7593 -1.6069 -0.7017 C 0 0 0 0 0 0 -3.0172 -0.8309 -1.6167 C 0 0 0 0 0 0 -1.9231 -0.0596 -1.1791 C 0 0 0 0 0 0 -4.9164 -2.4311 -1.1882 C 0 0 0 0 0 0 -4.9327 -2.8985 -2.3249 O 0 0 0 0 0 0 -5.9330 -2.5546 -0.3252 N 0 0 0 0 0 0 -7.1741 -3.2740 -0.5831 C 0 0 0 0 0 0 -8.3178 -2.6479 0.2380 C 0 0 0 0 0 0 -9.6351 -3.4161 0.0436 C 0 0 0 0 0 0 -9.4683 -4.9051 0.3858 C 0 0 0 0 0 0 -8.3311 -5.5360 -0.4332 C 0 0 0 0 0 0 -7.0121 -4.7696 -0.2430 C 0 0 0 0 0 0 6.2246 5.6563 1.4634 H 0 0 0 0 0 0 5.4264 5.3879 -0.9203 H 0 0 0 0 0 0 4.9339 4.4016 3.2386 H 0 0 0 0 0 0 1.0282 2.9263 2.3639 H 0 0 0 0 0 0 2.0046 1.4695 2.3352 H 0 0 0 0 0 0 0.1435 1.0836 -0.2172 H 0 0 0 0 0 0 -2.0012 -0.9025 2.1394 H 0 0 0 0 0 0 -3.8915 -2.2391 1.3740 H 0 0 0 0 0 0 -3.2919 -0.8278 -2.6626 H 0 0 0 0 0 0 -1.3764 0.5290 -1.9017 H 0 0 0 0 0 0 -5.8343 -2.0832 0.5590 H 0 0 0 0 0 0 -7.4256 -3.1810 -1.6426 H 0 0 0 0 0 0 -8.0596 -2.6442 1.2979 H 0 0 0 0 0 0 -8.4588 -1.6053 -0.0511 H 0 0 0 0 0 0 -9.9684 -3.3136 -0.9903 H 0 0 0 0 0 0 -10.4174 -2.9770 0.6637 H 0 0 0 0 0 0 -10.4017 -5.4374 0.1978 H 0 0 0 0 0 0 -9.2600 -5.0171 1.4509 H 0 0 0 0 0 0 -8.5996 -5.5399 -1.4906 H 0 0 0 0 0 0 -8.1990 -6.5798 -0.1462 H 0 0 0 0 0 0 -6.2400 -5.2143 -0.8731 H 0 0 0 0 0 0 -6.6730 -4.8841 0.7875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01371921 > -128.094 > 0.000154787 > 1 > ZINC01371921-1613 $$$$ ZINC01371923 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.2529 4.6693 -15.4801 C 0 0 0 0 0 0 -6.8769 3.9366 -14.4642 C 0 0 0 0 0 0 -6.2207 3.5718 -13.3542 N 0 0 0 0 0 0 -4.9545 3.9417 -13.2695 C 0 0 0 0 0 0 -4.2568 4.6306 -14.1599 N 0 0 0 0 0 0 -4.9089 4.9979 -15.2725 C 0 0 0 0 0 0 -4.1216 3.4282 -11.7864 S 0 0 0 0 0 0 -2.5312 4.3099 -11.9400 C 0 0 0 0 0 0 -1.5868 4.1302 -10.7546 C 0 0 0 0 0 0 -0.5770 4.8268 -10.6905 O 0 0 0 0 0 0 -1.9375 3.2096 -9.8395 N 0 0 0 0 0 0 -1.2785 2.8149 -8.6444 C 0 0 0 0 0 0 0.0932 3.0512 -8.3894 C 0 0 0 0 0 0 0.6787 2.6099 -7.1866 C 0 0 0 0 0 0 -0.0912 1.9332 -6.2173 C 0 0 0 0 0 0 -1.4552 1.6746 -6.4839 C 0 0 0 0 0 0 -2.0413 2.1126 -7.6877 C 0 0 0 0 0 0 0.5554 1.4628 -4.9464 C 0 0 0 0 0 0 1.7351 1.1206 -4.9150 O 0 0 0 0 0 0 -0.2203 1.5090 -3.8585 N 0 0 0 0 0 0 0.2261 1.1408 -2.5229 C 0 0 0 0 0 0 -0.9007 1.3080 -1.4852 C 0 0 0 0 0 0 -0.4370 0.8339 -0.0933 C 0 0 0 0 0 0 -1.5468 0.9831 0.9602 C 0 0 0 0 0 0 -2.0560 2.4305 1.0286 C 0 0 0 0 0 0 -2.5277 2.9144 -0.3507 C 0 0 0 0 0 0 -1.4194 2.7620 -1.4058 C 0 0 0 0 0 0 -6.7798 4.9641 -16.3754 H 0 0 0 0 0 0 -7.9125 3.6404 -14.5434 H 0 0 0 0 0 0 -4.3511 5.5610 -16.0062 H 0 0 0 0 0 0 -2.7269 5.3756 -12.0630 H 0 0 0 0 0 0 -2.0184 3.9722 -12.8408 H 0 0 0 0 0 0 -2.8346 2.7825 -10.0217 H 0 0 0 0 0 0 0.7213 3.5593 -9.1059 H 0 0 0 0 0 0 1.7291 2.7924 -7.0064 H 0 0 0 0 0 0 -2.0593 1.1269 -5.7756 H 0 0 0 0 0 0 -3.0856 1.9032 -7.8695 H 0 0 0 0 0 0 -1.1567 1.8609 -3.9697 H 0 0 0 0 0 0 1.0880 1.7534 -2.2508 H 0 0 0 0 0 0 0.5721 0.1054 -2.5406 H 0 0 0 0 0 0 -1.7314 0.6685 -1.7889 H 0 0 0 0 0 0 -0.1196 -0.2087 -0.1403 H 0 0 0 0 0 0 0.4382 1.4059 0.2191 H 0 0 0 0 0 0 -2.3740 0.3137 0.7197 H 0 0 0 0 0 0 -1.1754 0.6735 1.9379 H 0 0 0 0 0 0 -1.2611 3.0823 1.3942 H 0 0 0 0 0 0 -2.8712 2.5056 1.7494 H 0 0 0 0 0 0 -2.8422 3.9571 -0.2899 H 0 0 0 0 0 0 -3.4069 2.3458 -0.6569 H 0 0 0 0 0 0 -0.5935 3.4328 -1.1641 H 0 0 0 0 0 0 -1.8038 3.0895 -2.3718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01371923 > -127.009 > 8.91502e-05 > 1 > ZINC01371923-1614 $$$$ ZINC01376047 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5811 1.9828 1.0299 C 0 0 0 0 0 0 2.2825 1.3997 0.5599 C 0 0 0 0 0 0 2.0550 0.1184 0.1031 C 0 0 0 0 0 0 0.3811 -0.1048 -0.3664 S 0 0 0 0 0 0 0.0631 1.5576 0.1164 C 0 0 0 0 0 0 1.1361 2.2047 0.5678 N 0 0 0 0 0 0 -1.1615 2.2505 0.0637 N 0 0 0 0 0 0 -2.3566 1.7806 -0.3181 C 0 0 0 0 0 0 -2.5939 0.6048 -0.5888 O 0 0 0 0 0 0 -3.4659 2.7947 -0.2997 C 0 0 0 0 0 0 -3.2333 4.1431 -0.6639 C 0 0 0 0 0 0 -4.2910 5.0749 -0.6554 C 0 0 0 0 0 0 -5.5891 4.6680 -0.2938 C 0 0 0 0 0 0 -5.8319 3.3261 0.0537 C 0 0 0 0 0 0 -4.7759 2.3931 0.0453 C 0 0 0 0 0 0 -6.8803 5.8108 -0.2842 Cl 0 0 0 0 0 0 2.9797 -1.0231 -0.0807 C 0 0 0 0 0 0 4.1902 -0.8195 -0.1418 O 0 0 0 0 0 0 2.4155 -2.2442 -0.1003 N 0 0 0 0 0 0 3.0139 -3.5238 -0.2619 C 0 0 0 0 0 0 4.3274 -3.7279 -0.7478 C 0 0 0 0 0 0 4.8412 -5.0313 -0.8932 C 0 0 0 0 0 0 4.0501 -6.1580 -0.5621 C 0 0 0 0 0 0 2.7407 -5.9490 -0.0895 C 0 0 0 0 0 0 2.2244 -4.6478 0.0569 C 0 0 0 0 0 0 4.4722 -7.4643 -0.6733 O 0 0 0 0 0 0 5.7926 -7.7035 -1.1381 C 0 0 0 0 0 0 4.3020 2.0388 0.2140 H 0 0 0 0 0 0 3.4539 2.9899 1.4276 H 0 0 0 0 0 0 4.0248 1.3719 1.8163 H 0 0 0 0 0 0 -1.1251 3.2151 0.3450 H 0 0 0 0 0 0 -2.2504 4.4747 -0.9664 H 0 0 0 0 0 0 -4.1113 6.1035 -0.9332 H 0 0 0 0 0 0 -6.8301 3.0124 0.3227 H 0 0 0 0 0 0 -4.9724 1.3618 0.3053 H 0 0 0 0 0 0 1.4184 -2.2422 0.0410 H 0 0 0 0 0 0 4.9636 -2.9012 -1.0249 H 0 0 0 0 0 0 5.8485 -5.1368 -1.2649 H 0 0 0 0 0 0 2.1265 -6.8008 0.1631 H 0 0 0 0 0 0 1.2152 -4.5265 0.4224 H 0 0 0 0 0 0 5.9760 -8.7775 -1.1635 H 0 0 0 0 0 0 5.9343 -7.3211 -2.1499 H 0 0 0 0 0 0 6.5356 -7.2580 -0.4752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01376047 > -9.55859 > 0.000177754 > 1 > ZINC01376047-1615 $$$$ ZINC01376049 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.7199 5.6809 -0.3178 C 0 0 0 0 0 0 -5.5877 4.6747 -0.3268 C 0 0 0 0 0 0 -5.8334 3.3306 0.0180 C 0 0 0 0 0 0 -4.7805 2.3952 0.0098 C 0 0 0 0 0 0 -3.4692 2.7936 -0.3299 C 0 0 0 0 0 0 -3.2316 4.1417 -0.6899 C 0 0 0 0 0 0 -4.2848 5.0773 -0.6823 C 0 0 0 0 0 0 -2.3621 1.7785 -0.3433 C 0 0 0 0 0 0 -2.5937 0.6032 -0.6232 O 0 0 0 0 0 0 -1.1702 2.2483 0.0484 N 0 0 0 0 0 0 0.0549 1.5574 0.1101 C 0 0 0 0 0 0 1.1237 2.2037 0.5729 N 0 0 0 0 0 0 2.2707 1.3996 0.5726 C 0 0 0 0 0 0 2.0485 0.1197 0.1091 C 0 0 0 0 0 0 0.3790 -0.1026 -0.3767 S 0 0 0 0 0 0 2.9752 -1.0209 -0.0696 C 0 0 0 0 0 0 4.1866 -0.8177 -0.1132 O 0 0 0 0 0 0 2.4108 -2.2415 -0.1049 N 0 0 0 0 0 0 3.0103 -3.5206 -0.2663 C 0 0 0 0 0 0 4.3310 -3.7230 -0.7331 C 0 0 0 0 0 0 4.8455 -5.0258 -0.8796 C 0 0 0 0 0 0 4.0482 -6.1539 -0.5686 C 0 0 0 0 0 0 2.7319 -5.9467 -0.1150 C 0 0 0 0 0 0 2.2147 -4.6460 0.0325 C 0 0 0 0 0 0 4.4707 -7.4599 -0.6823 O 0 0 0 0 0 0 5.7977 -7.6973 -1.1289 C 0 0 0 0 0 0 3.5644 1.9820 1.0566 C 0 0 0 0 0 0 -6.8069 6.1406 0.6669 H 0 0 0 0 0 0 -6.5478 6.4688 -1.0517 H 0 0 0 0 0 0 -7.6690 5.2008 -0.5581 H 0 0 0 0 0 0 -6.8296 3.0089 0.2863 H 0 0 0 0 0 0 -4.9796 1.3639 0.2675 H 0 0 0 0 0 0 -2.2463 4.4703 -0.9875 H 0 0 0 0 0 0 -4.0895 6.1042 -0.9572 H 0 0 0 0 0 0 -1.1418 3.2124 0.3326 H 0 0 0 0 0 0 1.4117 -2.2393 0.0222 H 0 0 0 0 0 0 4.9722 -2.8951 -0.9945 H 0 0 0 0 0 0 5.8583 -5.1299 -1.2363 H 0 0 0 0 0 0 2.1128 -6.7995 0.1222 H 0 0 0 0 0 0 1.2002 -4.5258 0.3830 H 0 0 0 0 0 0 5.9550 -7.3079 -2.1356 H 0 0 0 0 0 0 6.5310 -7.2574 -0.4517 H 0 0 0 0 0 0 5.9803 -8.7714 -1.1591 H 0 0 0 0 0 0 4.2932 2.0402 0.2479 H 0 0 0 0 0 0 3.4327 2.9881 1.4553 H 0 0 0 0 0 0 4.0005 1.3695 1.8459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01376049 > -10.6821 > 0.000124883 > 1 > ZINC01376049-1616 $$$$ ZINC01376050 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2746 -0.1088 -1.7803 C 0 0 0 0 0 0 -2.3834 1.0314 -0.7775 C 0 0 0 0 0 0 -3.5736 1.7914 -0.7607 C 0 0 0 0 0 0 -3.7304 2.8613 0.1385 C 0 0 0 0 0 0 -2.6971 3.1793 1.0360 C 0 0 0 0 0 0 -1.5071 2.4283 1.0294 C 0 0 0 0 0 0 -1.3293 1.3543 0.1238 C 0 0 0 0 0 0 -0.0417 0.5734 0.1642 C 0 0 0 0 0 0 -0.0375 -0.6562 0.1266 O 0 0 0 0 0 0 1.0570 1.3385 0.2081 N 0 0 0 0 0 0 2.4011 0.9234 0.2645 C 0 0 0 0 0 0 3.3481 1.8550 0.3619 N 0 0 0 0 0 0 4.6341 1.3016 0.4073 C 0 0 0 0 0 0 4.6448 -0.0767 0.3588 C 0 0 0 0 0 0 3.0214 -0.7232 0.2199 S 0 0 0 0 0 0 5.7710 -1.0379 0.3640 C 0 0 0 0 0 0 6.9034 -0.6477 0.0883 O 0 0 0 0 0 0 5.4758 -2.2935 0.7465 N 0 0 0 0 0 0 6.3144 -3.4366 0.8540 C 0 0 0 0 0 0 7.6003 -3.5330 0.2708 C 0 0 0 0 0 0 8.3626 -4.7089 0.4115 C 0 0 0 0 0 0 7.8524 -5.8157 1.1325 C 0 0 0 0 0 0 6.5684 -5.7179 1.7011 C 0 0 0 0 0 0 5.8042 -4.5440 1.5624 C 0 0 0 0 0 0 8.5286 -7.0010 1.3187 O 0 0 0 0 0 0 9.8302 -7.1230 0.7640 C 0 0 0 0 0 0 5.8151 2.2198 0.5037 C 0 0 0 0 0 0 -2.2944 -1.0698 -1.2650 H 0 0 0 0 0 0 -3.0998 -0.0962 -2.4925 H 0 0 0 0 0 0 -1.3475 -0.0417 -2.3501 H 0 0 0 0 0 0 -4.3796 1.5558 -1.4410 H 0 0 0 0 0 0 -4.6469 3.4334 0.1428 H 0 0 0 0 0 0 -2.8209 3.9944 1.7346 H 0 0 0 0 0 0 -0.7340 2.6764 1.7428 H 0 0 0 0 0 0 0.9063 2.3329 0.2010 H 0 0 0 0 0 0 4.5143 -2.4293 1.0136 H 0 0 0 0 0 0 8.0264 -2.7208 -0.2981 H 0 0 0 0 0 0 9.3381 -4.7345 -0.0485 H 0 0 0 0 0 0 6.1670 -6.5567 2.2506 H 0 0 0 0 0 0 4.8230 -4.5056 2.0124 H 0 0 0 0 0 0 9.8108 -7.0286 -0.3226 H 0 0 0 0 0 0 10.5121 -6.3801 1.1799 H 0 0 0 0 0 0 10.2316 -8.1080 1.0017 H 0 0 0 0 0 0 6.4349 2.1538 -0.3907 H 0 0 0 0 0 0 5.5119 3.2606 0.6187 H 0 0 0 0 0 0 6.4438 1.9636 1.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01376050 > -3.79045 > 9.54858e-05 > 1 > ZINC01376050-1617 $$$$ ZINC01376054 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5815 1.9821 1.0298 C 0 0 0 0 0 0 2.2829 1.3992 0.5596 C 0 0 0 0 0 0 2.0553 0.1179 0.1027 C 0 0 0 0 0 0 0.3814 -0.1051 -0.3669 S 0 0 0 0 0 0 0.0635 1.5572 0.1161 C 0 0 0 0 0 0 1.1364 2.2042 0.5676 N 0 0 0 0 0 0 -1.1610 2.2503 0.0633 N 0 0 0 0 0 0 -2.3561 1.7806 -0.3188 C 0 0 0 0 0 0 -2.5935 0.6050 -0.5897 O 0 0 0 0 0 0 -3.4656 2.7946 -0.3006 C 0 0 0 0 0 0 -3.2331 4.1433 -0.6643 C 0 0 0 0 0 0 -4.2912 5.0746 -0.6564 C 0 0 0 0 0 0 -5.5892 4.6670 -0.2959 C 0 0 0 0 0 0 -5.8321 3.3253 0.0513 C 0 0 0 0 0 0 -4.7758 2.3925 0.0435 C 0 0 0 0 0 0 -7.0136 5.9272 -0.2859 Br 0 0 0 0 0 0 2.9800 -1.0235 -0.0814 C 0 0 0 0 0 0 4.1904 -0.8198 -0.1430 O 0 0 0 0 0 0 2.4159 -2.2446 -0.1007 N 0 0 0 0 0 0 3.0144 -3.5242 -0.2623 C 0 0 0 0 0 0 4.3276 -3.7283 -0.7490 C 0 0 0 0 0 0 4.8415 -5.0315 -0.8945 C 0 0 0 0 0 0 4.0507 -6.1583 -0.5627 C 0 0 0 0 0 0 2.7416 -5.9495 -0.0894 C 0 0 0 0 0 0 2.2252 -4.6483 0.0571 C 0 0 0 0 0 0 4.4730 -7.4646 -0.6739 O 0 0 0 0 0 0 5.7932 -7.7036 -1.1395 C 0 0 0 0 0 0 4.3023 2.0384 0.2139 H 0 0 0 0 0 0 3.4543 2.9890 1.4278 H 0 0 0 0 0 0 4.0252 1.3710 1.8159 H 0 0 0 0 0 0 -1.1241 3.2148 0.3448 H 0 0 0 0 0 0 -2.2500 4.4752 -0.9660 H 0 0 0 0 0 0 -4.1130 6.1035 -0.9336 H 0 0 0 0 0 0 -6.8307 3.0124 0.3193 H 0 0 0 0 0 0 -4.9722 1.3611 0.3031 H 0 0 0 0 0 0 1.4189 -2.2428 0.0412 H 0 0 0 0 0 0 4.9635 -2.9015 -1.0266 H 0 0 0 0 0 0 5.8486 -5.1369 -1.2668 H 0 0 0 0 0 0 2.1277 -6.8013 0.1638 H 0 0 0 0 0 0 1.2163 -4.5271 0.4232 H 0 0 0 0 0 0 5.9767 -8.7777 -1.1648 H 0 0 0 0 0 0 5.9343 -7.3214 -2.1514 H 0 0 0 0 0 0 6.5365 -7.2579 -0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01376054 > -9.55789 > 0.000119508 > 1 > ZINC01376054-1618 $$$$ ZINC01376055 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0314 4.3916 5.4436 C 0 0 0 0 0 0 -1.0040 3.6229 4.6795 C 0 0 0 0 0 0 -2.3216 3.4138 5.0295 C 0 0 0 0 0 0 -3.1492 2.4281 3.8394 S 0 0 0 0 0 0 -1.6606 2.3745 2.9022 C 0 0 0 0 0 0 -0.6461 3.0316 3.4614 N 0 0 0 0 0 0 -1.4446 1.7266 1.6714 N 0 0 0 0 0 0 -2.3254 1.0552 0.9170 C 0 0 0 0 0 0 -3.5140 0.9095 1.1972 O 0 0 0 0 0 0 -1.7773 0.4490 -0.3768 C 0 0 0 0 0 0 -0.3912 0.7637 -0.5066 O 0 0 0 0 0 0 0.2795 0.2996 -1.6163 C 0 0 0 0 0 0 -0.3161 -0.4735 -2.6448 C 0 0 0 0 0 0 0.4499 -0.9055 -3.7455 C 0 0 0 0 0 0 1.8144 -0.5723 -3.8328 C 0 0 0 0 0 0 2.4132 0.1946 -2.8164 C 0 0 0 0 0 0 1.6471 0.6261 -1.7164 C 0 0 0 0 0 0 -3.0877 3.8423 6.2218 C 0 0 0 0 0 0 -2.4879 4.1973 7.2342 O 0 0 0 0 0 0 -4.4255 3.8767 6.0839 N 0 0 0 0 0 0 -5.4318 4.2329 7.0230 C 0 0 0 0 0 0 -5.2129 4.3353 8.4175 C 0 0 0 0 0 0 -6.2691 4.6794 9.2834 C 0 0 0 0 0 0 -7.5678 4.9219 8.7740 C 0 0 0 0 0 0 -7.7819 4.8081 7.3873 C 0 0 0 0 0 0 -6.7284 4.4644 6.5194 C 0 0 0 0 0 0 -8.6553 5.2629 9.5473 O 0 0 0 0 0 0 -8.4649 5.3945 10.9484 C 0 0 0 0 0 0 0.2542 3.9075 6.3946 H 0 0 0 0 0 0 0.9662 4.4751 4.8888 H 0 0 0 0 0 0 -0.3123 5.4024 5.6639 H 0 0 0 0 0 0 -0.5076 1.7713 1.2995 H 0 0 0 0 0 0 -2.3448 0.8529 -1.2166 H 0 0 0 0 0 0 -1.9263 -0.6313 -0.3435 H 0 0 0 0 0 0 -1.3587 -0.7506 -2.6162 H 0 0 0 0 0 0 -0.0114 -1.4944 -4.5251 H 0 0 0 0 0 0 2.4008 -0.9045 -4.6777 H 0 0 0 0 0 0 3.4604 0.4528 -2.8791 H 0 0 0 0 0 0 2.1143 1.2145 -0.9403 H 0 0 0 0 0 0 -4.7524 3.6280 5.1644 H 0 0 0 0 0 0 -4.2437 4.1476 8.8538 H 0 0 0 0 0 0 -6.0532 4.7476 10.3383 H 0 0 0 0 0 0 -8.7689 4.9874 6.9872 H 0 0 0 0 0 0 -6.9302 4.3864 5.4612 H 0 0 0 0 0 0 -8.1401 4.4545 11.3965 H 0 0 0 0 0 0 -7.7401 6.1760 11.1807 H 0 0 0 0 0 0 -9.4097 5.6726 11.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01376055 > -11.6793 > 0.000111091 > 1 > ZINC01376055-1619 $$$$ ZINC01376056 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.6046 1.9665 1.0837 C 0 0 0 0 0 0 2.3029 1.3941 0.6093 C 0 0 0 0 0 0 2.0695 0.1190 0.1382 C 0 0 0 0 0 0 0.3938 -0.0921 -0.3306 S 0 0 0 0 0 0 0.0831 1.5657 0.1724 C 0 0 0 0 0 0 1.1597 2.2034 0.6287 N 0 0 0 0 0 0 -1.1393 2.2630 0.1305 N 0 0 0 0 0 0 -2.3368 1.8025 -0.2552 C 0 0 0 0 0 0 -2.5783 0.6310 -0.5412 O 0 0 0 0 0 0 -3.4400 2.8219 -0.2208 C 0 0 0 0 0 0 -3.2043 4.1708 -0.5746 C 0 0 0 0 0 0 -4.2540 5.1111 -0.5498 C 0 0 0 0 0 0 -5.5634 4.7168 -0.1790 C 0 0 0 0 0 0 -5.7955 3.3689 0.1562 C 0 0 0 0 0 0 -4.7483 2.4276 0.1306 C 0 0 0 0 0 0 -6.6454 5.5676 -0.1264 O 0 0 0 0 0 0 -6.4456 6.9296 -0.4743 C 0 0 0 0 0 0 2.9890 -1.0241 -0.0602 C 0 0 0 0 0 0 4.2004 -0.8253 -0.1198 O 0 0 0 0 0 0 2.4194 -2.2424 -0.0944 N 0 0 0 0 0 0 3.0116 -3.5227 -0.2718 C 0 0 0 0 0 0 4.3246 -3.7272 -0.7590 C 0 0 0 0 0 0 4.8320 -5.0311 -0.9204 C 0 0 0 0 0 0 4.0351 -6.1581 -0.6043 C 0 0 0 0 0 0 2.7263 -5.9486 -0.1304 C 0 0 0 0 0 0 2.2162 -4.6468 0.0321 C 0 0 0 0 0 0 4.4509 -7.4649 -0.7316 O 0 0 0 0 0 0 5.7704 -7.7047 -1.1986 C 0 0 0 0 0 0 4.3244 2.0287 0.2672 H 0 0 0 0 0 0 3.4821 2.9695 1.4928 H 0 0 0 0 0 0 4.0469 1.3450 1.8624 H 0 0 0 0 0 0 -1.1017 3.2236 0.4248 H 0 0 0 0 0 0 -2.2216 4.4977 -0.8822 H 0 0 0 0 0 0 -4.0302 6.1299 -0.8264 H 0 0 0 0 0 0 -6.7913 3.0538 0.4321 H 0 0 0 0 0 0 -4.9513 1.3960 0.3837 H 0 0 0 0 0 0 -5.7301 7.4109 0.1937 H 0 0 0 0 0 0 -6.1044 7.0316 -1.5054 H 0 0 0 0 0 0 -7.3905 7.4655 -0.3858 H 0 0 0 0 0 0 1.4223 -2.2373 0.0472 H 0 0 0 0 0 0 4.9651 -2.9003 -1.0250 H 0 0 0 0 0 0 5.8392 -5.1369 -1.2924 H 0 0 0 0 0 0 2.1075 -6.8004 0.1109 H 0 0 0 0 0 0 1.2073 -4.5251 0.3981 H 0 0 0 0 0 0 5.9147 -7.3101 -2.2053 H 0 0 0 0 0 0 6.5151 -7.2714 -0.5296 H 0 0 0 0 0 0 5.9485 -8.7792 -1.2376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01376056 > -8.09843 > 0.000108378 > 1 > ZINC01376056-1620 $$$$ ZINC01376058 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5829 1.9825 1.0290 C 0 0 0 0 0 0 2.2840 1.3995 0.5595 C 0 0 0 0 0 0 2.0562 0.1182 0.1029 C 0 0 0 0 0 0 0.3821 -0.1048 -0.3660 S 0 0 0 0 0 0 0.0645 1.5577 0.1167 C 0 0 0 0 0 0 1.1377 2.2046 0.5676 N 0 0 0 0 0 0 -1.1600 2.2508 0.0642 N 0 0 0 0 0 0 -2.3553 1.7810 -0.3172 C 0 0 0 0 0 0 -2.5928 0.6052 -0.5876 O 0 0 0 0 0 0 -3.4646 2.7952 -0.2985 C 0 0 0 0 0 0 -3.2320 4.1439 -0.6624 C 0 0 0 0 0 0 -4.2901 5.0755 -0.6536 C 0 0 0 0 0 0 -5.5878 4.6685 -0.2924 C 0 0 0 0 0 0 -5.8308 3.3270 0.0547 C 0 0 0 0 0 0 -4.7749 2.3936 0.0463 C 0 0 0 0 0 0 -6.6008 5.5654 -0.2846 F 0 0 0 0 0 0 2.9807 -1.0235 -0.0810 C 0 0 0 0 0 0 4.1912 -0.8201 -0.1426 O 0 0 0 0 0 0 2.4163 -2.2445 -0.1003 N 0 0 0 0 0 0 3.0144 -3.5242 -0.2619 C 0 0 0 0 0 0 4.3277 -3.7286 -0.7483 C 0 0 0 0 0 0 4.8413 -5.0320 -0.8936 C 0 0 0 0 0 0 4.0501 -6.1586 -0.5621 C 0 0 0 0 0 0 2.7409 -5.9494 -0.0891 C 0 0 0 0 0 0 2.2248 -4.6481 0.0573 C 0 0 0 0 0 0 4.4721 -7.4650 -0.6732 O 0 0 0 0 0 0 5.7922 -7.7044 -1.1385 C 0 0 0 0 0 0 4.3035 2.0383 0.2129 H 0 0 0 0 0 0 3.4559 2.9896 1.4266 H 0 0 0 0 0 0 4.0267 1.3716 1.8153 H 0 0 0 0 0 0 -1.1233 3.2154 0.3454 H 0 0 0 0 0 0 -2.2493 4.4758 -0.9648 H 0 0 0 0 0 0 -4.1136 6.1046 -0.9305 H 0 0 0 0 0 0 -6.8298 3.0164 0.3230 H 0 0 0 0 0 0 -4.9718 1.3624 0.3061 H 0 0 0 0 0 0 1.4192 -2.2424 0.0413 H 0 0 0 0 0 0 4.9639 -2.9021 -1.0257 H 0 0 0 0 0 0 5.8484 -5.1377 -1.2656 H 0 0 0 0 0 0 2.1267 -6.8011 0.1639 H 0 0 0 0 0 0 1.2159 -4.5266 0.4232 H 0 0 0 0 0 0 5.9754 -8.7785 -1.1638 H 0 0 0 0 0 0 5.9336 -7.3222 -2.1503 H 0 0 0 0 0 0 6.5355 -7.2590 -0.4759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01376058 > -9.76045 > 0.000123814 > 1 > ZINC01376058-1621 $$$$ ZINC01376060 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3716 0.9412 0.0553 C 0 0 0 0 0 0 -1.1565 1.8020 0.3319 C 0 0 0 0 0 0 0.0851 1.2024 0.6232 C 0 0 0 0 0 0 1.2088 2.0050 0.8954 C 0 0 0 0 0 0 1.0975 3.4089 0.8705 C 0 0 0 0 0 0 -0.1410 4.0216 0.5635 C 0 0 0 0 0 0 -1.2668 3.2077 0.3098 C 0 0 0 0 0 0 -0.2844 5.5167 0.5445 C 0 0 0 0 0 0 -1.3436 6.0487 0.8737 O 0 0 0 0 0 0 0.7830 6.1728 0.0702 N 0 0 0 0 0 0 0.9648 7.5645 -0.0407 C 0 0 0 0 0 0 2.0945 8.0142 -0.5846 N 0 0 0 0 0 0 2.1429 9.4135 -0.6255 C 0 0 0 0 0 0 1.0170 10.0208 -0.1100 C 0 0 0 0 0 0 -0.1344 8.8373 0.4783 S 0 0 0 0 0 0 0.6755 11.4525 0.0503 C 0 0 0 0 0 0 1.5679 12.2969 0.0170 O 0 0 0 0 0 0 -0.6344 11.7396 0.1570 N 0 0 0 0 0 0 -1.2840 12.9933 0.3235 C 0 0 0 0 0 0 -0.6236 14.1810 0.7189 C 0 0 0 0 0 0 -1.3441 15.3809 0.8762 C 0 0 0 0 0 0 -2.7411 15.4171 0.6480 C 0 0 0 0 0 0 -3.3942 14.2303 0.2653 C 0 0 0 0 0 0 -2.6770 13.0295 0.1072 C 0 0 0 0 0 0 -3.5213 16.5446 0.7781 O 0 0 0 0 0 0 -2.8862 17.7579 1.1539 C 0 0 0 0 0 0 3.3556 10.0803 -1.2016 C 0 0 0 0 0 0 -2.9112 0.7448 0.9820 H 0 0 0 0 0 0 -3.0504 1.4380 -0.6386 H 0 0 0 0 0 0 -2.0823 -0.0140 -0.3838 H 0 0 0 0 0 0 0.1783 0.1260 0.6486 H 0 0 0 0 0 0 2.1559 1.5412 1.1313 H 0 0 0 0 0 0 1.9682 4.0047 1.1037 H 0 0 0 0 0 0 -2.2207 3.6711 0.0970 H 0 0 0 0 0 0 1.5514 5.6062 -0.2452 H 0 0 0 0 0 0 -1.2406 10.9382 0.0882 H 0 0 0 0 0 0 0.4373 14.2001 0.9163 H 0 0 0 0 0 0 -0.7969 16.2609 1.1766 H 0 0 0 0 0 0 -4.4602 14.2446 0.0916 H 0 0 0 0 0 0 -3.2120 12.1387 -0.1873 H 0 0 0 0 0 0 -3.6308 18.5521 1.2073 H 0 0 0 0 0 0 -2.4207 17.6762 2.1370 H 0 0 0 0 0 0 -2.1357 18.0587 0.4216 H 0 0 0 0 0 0 3.8883 10.6483 -0.4387 H 0 0 0 0 0 0 4.0545 9.3577 -1.6233 H 0 0 0 0 0 0 3.0822 10.7758 -1.9952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01376060 > -10.7363 > 9.82043e-05 > 1 > ZINC01376060-1622 $$$$ ZINC01376061 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.4771 -6.2299 1.1324 C 0 0 0 0 0 0 -3.5620 -4.8216 0.6258 C 0 0 0 0 0 0 -4.6820 -4.1629 0.1633 C 0 0 0 0 0 0 -4.2968 -2.5329 -0.3530 S 0 0 0 0 0 0 -2.6255 -2.8179 0.1197 C 0 0 0 0 0 0 -2.4003 -4.0392 0.6012 N 0 0 0 0 0 0 -1.5415 -1.9229 0.0365 N 0 0 0 0 0 0 -1.5553 -0.6490 -0.3827 C 0 0 0 0 0 0 -2.5622 -0.0438 -0.7453 O 0 0 0 0 0 0 -0.2114 0.0198 -0.3612 C 0 0 0 0 0 0 0.9153 -0.6397 -0.9087 C 0 0 0 0 0 0 2.1781 -0.0153 -0.9127 C 0 0 0 0 0 0 2.3249 1.2762 -0.3734 C 0 0 0 0 0 0 1.2082 1.9416 0.1672 C 0 0 0 0 0 0 -0.0565 1.3215 0.1737 C 0 0 0 0 0 0 -1.1031 1.9826 0.7235 F 0 0 0 0 0 0 -6.0809 -4.6218 0.0069 C 0 0 0 0 0 0 -6.3252 -5.8261 -0.0173 O 0 0 0 0 0 0 -7.0187 -3.6580 -0.0312 N 0 0 0 0 0 0 -8.4295 -3.7613 -0.1748 C 0 0 0 0 0 0 -9.0975 -4.9292 -0.6139 C 0 0 0 0 0 0 -10.4999 -4.9443 -0.7439 C 0 0 0 0 0 0 -11.2632 -3.7899 -0.4441 C 0 0 0 0 0 0 -10.5922 -2.6281 -0.0181 C 0 0 0 0 0 0 -9.1909 -2.6099 0.1129 C 0 0 0 0 0 0 -12.6350 -3.7174 -0.5432 O 0 0 0 0 0 0 -13.3378 -4.8782 -0.9619 C 0 0 0 0 0 0 -3.6926 -6.9444 0.3377 H 0 0 0 0 0 0 -2.4867 -6.4614 1.5248 H 0 0 0 0 0 0 -4.1971 -6.4040 1.9322 H 0 0 0 0 0 0 -0.6565 -2.2867 0.3460 H 0 0 0 0 0 0 0.8148 -1.6230 -1.3460 H 0 0 0 0 0 0 3.0333 -0.5234 -1.3364 H 0 0 0 0 0 0 3.2915 1.7593 -0.3769 H 0 0 0 0 0 0 1.3157 2.9328 0.5825 H 0 0 0 0 0 0 -6.6573 -2.7243 0.0783 H 0 0 0 0 0 0 -8.5581 -5.8294 -0.8660 H 0 0 0 0 0 0 -10.9645 -5.8582 -1.0796 H 0 0 0 0 0 0 -11.1632 -1.7401 0.2104 H 0 0 0 0 0 0 -8.7108 -1.7001 0.4423 H 0 0 0 0 0 0 -13.1826 -5.7088 -0.2720 H 0 0 0 0 0 0 -14.4061 -4.6635 -0.9835 H 0 0 0 0 0 0 -13.0424 -5.1821 -1.9670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01376061 > -3.0864 > 8.65941e-05 > 1 > ZINC01376061-1623 $$$$ ZINC01376062 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.2408 -4.1600 1.0608 C 0 0 0 0 0 0 -2.3209 -2.7385 0.5915 C 0 0 0 0 0 0 -3.4398 -2.0618 0.1525 C 0 0 0 0 0 0 -3.0480 -0.4212 -0.3243 S 0 0 0 0 0 0 -1.3759 -0.7277 0.1318 C 0 0 0 0 0 0 -1.1551 -1.9620 0.5804 N 0 0 0 0 0 0 -0.2867 0.1621 0.0610 N 0 0 0 0 0 0 -0.2988 1.4476 -0.3166 C 0 0 0 0 0 0 -1.3139 2.0949 -0.5665 O 0 0 0 0 0 0 1.0454 2.1155 -0.3212 C 0 0 0 0 0 0 1.1517 3.4815 0.0245 C 0 0 0 0 0 0 2.4041 4.1271 0.0095 C 0 0 0 0 0 0 3.5588 3.4121 -0.3622 C 0 0 0 0 0 0 3.4592 2.0565 -0.7253 C 0 0 0 0 0 0 2.2091 1.4105 -0.7099 C 0 0 0 0 0 0 4.5662 1.3709 -1.0923 F 0 0 0 0 0 0 -4.8418 -2.5095 -0.0081 C 0 0 0 0 0 0 -5.0929 -3.7114 -0.0616 O 0 0 0 0 0 0 -5.7749 -1.5404 -0.0162 N 0 0 0 0 0 0 -7.1868 -1.6337 -0.1556 C 0 0 0 0 0 0 -7.8613 -2.7846 -0.6286 C 0 0 0 0 0 0 -9.2643 -2.7905 -0.7521 C 0 0 0 0 0 0 -10.0218 -1.6436 -0.4117 C 0 0 0 0 0 0 -9.3445 -0.4983 0.0478 C 0 0 0 0 0 0 -7.9425 -0.4893 0.1725 C 0 0 0 0 0 0 -11.3938 -1.5630 -0.5018 O 0 0 0 0 0 0 -12.1030 -2.7075 -0.9532 C 0 0 0 0 0 0 -2.4642 -4.8523 0.2488 H 0 0 0 0 0 0 -1.2495 -4.4067 1.4414 H 0 0 0 0 0 0 -2.9573 -4.3514 1.8596 H 0 0 0 0 0 0 0.6035 -0.2244 0.3242 H 0 0 0 0 0 0 0.2660 4.0373 0.3027 H 0 0 0 0 0 0 2.4780 5.1710 0.2787 H 0 0 0 0 0 0 4.5215 3.9014 -0.3779 H 0 0 0 0 0 0 2.1606 0.3751 -1.0133 H 0 0 0 0 0 0 -5.4088 -0.6117 0.1167 H 0 0 0 0 0 0 -7.3262 -3.6780 -0.9120 H 0 0 0 0 0 0 -9.7339 -3.6915 -1.1146 H 0 0 0 0 0 0 -9.9113 0.3838 0.3074 H 0 0 0 0 0 0 -7.4575 0.4077 0.5285 H 0 0 0 0 0 0 -13.1707 -2.4885 -0.9625 H 0 0 0 0 0 0 -11.8139 -2.9805 -1.9689 H 0 0 0 0 0 0 -11.9473 -3.5600 -0.2907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01376062 > -16.7023 > 0.000134484 > 1 > ZINC01376062-1624 $$$$ ZINC01376063 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.6207 0.2302 7.0672 C 0 0 0 0 0 0 -8.4865 1.1215 6.6592 C 0 0 0 0 0 0 -8.0632 2.2778 7.2806 C 0 0 0 0 0 0 -6.7137 3.0032 6.4292 S 0 0 0 0 0 0 -6.7698 1.6705 5.2809 C 0 0 0 0 0 0 -7.7350 0.7858 5.5257 N 0 0 0 0 0 0 -5.9369 1.4600 4.1655 N 0 0 0 0 0 0 -4.8951 2.2008 3.7648 C 0 0 0 0 0 0 -4.4312 3.1534 4.3891 O 0 0 0 0 0 0 -4.2370 1.7218 2.5037 C 0 0 0 0 0 0 -4.9980 1.1897 1.4373 C 0 0 0 0 0 0 -4.3582 0.7592 0.2597 C 0 0 0 0 0 0 -2.9599 0.8639 0.1336 C 0 0 0 0 0 0 -2.1852 1.4107 1.1861 C 0 0 0 0 0 0 -2.8377 1.8386 2.3589 C 0 0 0 0 0 0 -0.8162 1.5574 1.1468 O 0 0 0 0 0 0 -0.1324 1.1588 -0.0319 C 0 0 0 0 0 0 -8.5829 2.9825 8.4744 C 0 0 0 0 0 0 -9.7230 2.7481 8.8691 O 0 0 0 0 0 0 -7.7193 3.8034 9.0990 N 0 0 0 0 0 0 -7.9027 4.6165 10.2509 C 0 0 0 0 0 0 -9.1671 4.9453 10.7950 C 0 0 0 0 0 0 -9.2632 5.7711 11.9319 C 0 0 0 0 0 0 -8.0973 6.2909 12.5447 C 0 0 0 0 0 0 -6.8430 5.9692 11.9926 C 0 0 0 0 0 0 -6.7437 5.1441 10.8566 C 0 0 0 0 0 0 -8.0997 7.1039 13.6565 O 0 0 0 0 0 0 -9.3512 7.4366 14.2392 C 0 0 0 0 0 0 -10.5759 0.7477 6.9768 H 0 0 0 0 0 0 -9.6725 -0.6683 6.4521 H 0 0 0 0 0 0 -9.5179 -0.0868 8.1051 H 0 0 0 0 0 0 -6.1564 0.6548 3.6048 H 0 0 0 0 0 0 -6.0743 1.1193 1.5043 H 0 0 0 0 0 0 -4.9414 0.3527 -0.5541 H 0 0 0 0 0 0 -2.5057 0.5240 -0.7844 H 0 0 0 0 0 0 -2.2510 2.2630 3.1619 H 0 0 0 0 0 0 -0.2582 0.0925 -0.2243 H 0 0 0 0 0 0 0.9340 1.3478 0.0900 H 0 0 0 0 0 0 -0.4704 1.7262 -0.9001 H 0 0 0 0 0 0 -6.7986 3.8234 8.6913 H 0 0 0 0 0 0 -10.0841 4.5834 10.3556 H 0 0 0 0 0 0 -10.2484 5.9920 12.3118 H 0 0 0 0 0 0 -5.9466 6.3624 12.4492 H 0 0 0 0 0 0 -5.7642 4.9189 10.4609 H 0 0 0 0 0 0 -9.1856 8.0752 15.1068 H 0 0 0 0 0 0 -9.9823 7.9874 13.5405 H 0 0 0 0 0 0 -9.8809 6.5466 14.5816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01376063 > -12.2171 > 7.0101e-05 > 1 > ZINC01376063-1625 $$$$ ZINC01378893 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.4924 1.7860 1.2841 C 0 0 0 0 0 0 2.2119 1.2490 0.7191 C 0 0 0 0 0 0 1.9877 -0.0073 0.1959 C 0 0 0 0 0 0 0.3386 -0.1769 -0.3734 S 0 0 0 0 0 0 0.0232 1.4694 0.1629 C 0 0 0 0 0 0 1.0811 2.0755 0.6991 N 0 0 0 0 0 0 -1.1851 2.1864 0.0736 N 0 0 0 0 0 0 -2.3661 1.7556 -0.3894 C 0 0 0 0 0 0 -2.6087 0.5955 -0.7189 O 0 0 0 0 0 0 -3.4534 2.7919 -0.3865 C 0 0 0 0 0 0 -3.1775 4.1456 -0.6844 C 0 0 0 0 0 0 -4.2114 5.1026 -0.6882 C 0 0 0 0 0 0 -5.5481 4.7299 -0.4041 C 0 0 0 0 0 0 -5.8162 3.3695 -0.1251 C 0 0 0 0 0 0 -4.7845 2.4114 -0.1215 C 0 0 0 0 0 0 -6.7048 5.7460 -0.3995 C 0 0 0 0 0 0 -7.3701 5.7632 0.9910 C 0 0 0 0 0 0 -6.2436 7.1853 -0.7162 C 0 0 0 0 0 0 -7.7475 5.3437 -1.4609 C 0 0 0 0 0 0 2.9007 -1.1588 0.0150 C 0 0 0 0 0 0 4.1162 -0.9785 0.0378 O 0 0 0 0 0 0 2.3155 -2.3649 -0.0974 N 0 0 0 0 0 0 2.8966 -3.6493 -0.2836 C 0 0 0 0 0 0 4.2363 -3.8602 -0.6934 C 0 0 0 0 0 0 4.7285 -5.1680 -0.8700 C 0 0 0 0 0 0 3.8905 -6.2763 -0.6466 C 0 0 0 0 0 0 2.5557 -6.0751 -0.2493 C 0 0 0 0 0 0 2.0617 -4.7682 -0.0722 C 0 0 0 0 0 0 4.2588 1.8601 0.5123 H 0 0 0 0 0 0 3.3612 2.7786 1.7154 H 0 0 0 0 0 0 3.8799 1.1349 2.0678 H 0 0 0 0 0 0 -1.1517 3.1387 0.3948 H 0 0 0 0 0 0 -2.1742 4.4649 -0.9267 H 0 0 0 0 0 0 -3.9487 6.1227 -0.9211 H 0 0 0 0 0 0 -6.8240 3.0445 0.0865 H 0 0 0 0 0 0 -5.0169 1.3761 0.0875 H 0 0 0 0 0 0 -6.6501 6.0254 1.7671 H 0 0 0 0 0 0 -8.1808 6.4911 1.0365 H 0 0 0 0 0 0 -7.7957 4.7956 1.2559 H 0 0 0 0 0 0 -5.7914 7.2551 -1.7063 H 0 0 0 0 0 0 -7.0826 7.8818 -0.7020 H 0 0 0 0 0 0 -5.5193 7.5465 0.0148 H 0 0 0 0 0 0 -8.1819 4.3643 -1.2608 H 0 0 0 0 0 0 -8.5720 6.0562 -1.5012 H 0 0 0 0 0 0 -7.2999 5.3035 -2.4547 H 0 0 0 0 0 0 1.3118 -2.3467 -0.0187 H 0 0 0 0 0 0 4.9068 -3.0366 -0.8867 H 0 0 0 0 0 0 5.7523 -5.3182 -1.1804 H 0 0 0 0 0 0 4.2708 -7.2786 -0.7831 H 0 0 0 0 0 0 1.9096 -6.9243 -0.0804 H 0 0 0 0 0 0 1.0338 -4.6363 0.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01378893 > -12.2587 > 6.72726e-05 > 1 > ZINC01378893-1626 $$$$ ZINC01378909 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9729 -8.7036 0.7899 C 0 0 0 0 0 0 -1.2874 -9.9288 0.2067 C 0 0 0 0 0 0 -2.0057 -11.1409 0.1282 C 0 0 0 0 0 0 -1.4029 -12.2930 -0.4077 C 0 0 0 0 0 0 -0.0774 -12.2372 -0.8724 C 0 0 0 0 0 0 0.6467 -11.0327 -0.7987 C 0 0 0 0 0 0 0.0533 -9.8682 -0.2514 C 0 0 0 0 0 0 0.7251 -8.6168 -0.1618 N 0 0 0 0 0 0 2.0257 -8.3079 -0.3097 C 0 0 0 0 0 0 2.9178 -9.1300 -0.5054 O 0 0 0 0 0 0 2.3740 -6.8777 -0.1436 C 0 0 0 0 0 0 3.5810 -6.2681 0.1288 C 0 0 0 0 0 0 3.5025 -4.8708 0.1926 N 0 0 0 0 0 0 2.2688 -4.4244 -0.0353 C 0 0 0 0 0 0 1.0968 -5.6962 -0.3604 S 0 0 0 0 0 0 2.0445 -3.0347 -0.0062 N 0 0 0 0 0 0 0.8827 -2.3860 -0.1616 C 0 0 0 0 0 0 -0.2173 -2.9289 -0.2493 O 0 0 0 0 0 0 0.9889 -0.8873 -0.1188 C 0 0 0 0 0 0 -0.0590 -0.1271 0.4475 C 0 0 0 0 0 0 0.0154 1.2797 0.4831 C 0 0 0 0 0 0 1.1344 1.9398 -0.0577 C 0 0 0 0 0 0 2.1761 1.1927 -0.6393 C 0 0 0 0 0 0 2.1036 -0.2146 -0.6754 C 0 0 0 0 0 0 1.2267 3.6611 -0.0150 Cl 0 0 0 0 0 0 4.9065 -6.9305 0.3558 C 0 0 0 0 0 0 -2.0394 -7.9108 0.0442 H 0 0 0 0 0 0 -2.9859 -8.9343 1.1206 H 0 0 0 0 0 0 -1.4201 -8.3298 1.6523 H 0 0 0 0 0 0 -3.0263 -11.1953 0.4786 H 0 0 0 0 0 0 -1.9580 -13.2183 -0.4653 H 0 0 0 0 0 0 0.3875 -13.1184 -1.2899 H 0 0 0 0 0 0 1.6570 -11.0309 -1.1781 H 0 0 0 0 0 0 0.1380 -7.8325 0.0671 H 0 0 0 0 0 0 2.8607 -2.4681 0.1479 H 0 0 0 0 0 0 -0.9263 -0.6265 0.8575 H 0 0 0 0 0 0 -0.7878 1.8539 0.9215 H 0 0 0 0 0 0 3.0278 1.7041 -1.0641 H 0 0 0 0 0 0 2.9052 -0.7648 -1.1469 H 0 0 0 0 0 0 5.2471 -7.4415 -0.5450 H 0 0 0 0 0 0 5.6763 -6.2125 0.6391 H 0 0 0 0 0 0 4.8428 -7.6754 1.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01378909 > -11.8287 > 6.56163e-05 > 1 > ZINC01378909-1627 $$$$ ZINC01378917 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9710 -8.7059 0.7964 C 0 0 0 0 0 0 -1.2858 -9.9305 0.2118 C 0 0 0 0 0 0 -2.0036 -11.1428 0.1336 C 0 0 0 0 0 0 -1.4010 -12.2944 -0.4037 C 0 0 0 0 0 0 -0.0761 -12.2377 -0.8702 C 0 0 0 0 0 0 0.6476 -11.0330 -0.7968 C 0 0 0 0 0 0 0.0543 -9.8691 -0.2480 C 0 0 0 0 0 0 0.7258 -8.6174 -0.1588 N 0 0 0 0 0 0 2.0261 -8.3081 -0.3074 C 0 0 0 0 0 0 2.9184 -9.1301 -0.5033 O 0 0 0 0 0 0 2.3742 -6.8780 -0.1415 C 0 0 0 0 0 0 3.5811 -6.2681 0.1309 C 0 0 0 0 0 0 3.5025 -4.8708 0.1942 N 0 0 0 0 0 0 2.2688 -4.4246 -0.0341 C 0 0 0 0 0 0 1.0970 -5.6966 -0.3590 S 0 0 0 0 0 0 2.0446 -3.0349 -0.0057 N 0 0 0 0 0 0 0.8828 -2.3863 -0.1617 C 0 0 0 0 0 0 -0.2171 -2.9292 -0.2496 O 0 0 0 0 0 0 0.9885 -0.8875 -0.1196 C 0 0 0 0 0 0 -0.0602 -0.1273 0.4454 C 0 0 0 0 0 0 0.0136 1.2795 0.4799 C 0 0 0 0 0 0 1.1325 1.9395 -0.0608 C 0 0 0 0 0 0 2.1749 1.1928 -0.6409 C 0 0 0 0 0 0 2.1034 -0.2146 -0.6761 C 0 0 0 0 0 0 1.2335 3.8381 -0.0150 Br 0 0 0 0 0 0 4.9066 -6.9304 0.3585 C 0 0 0 0 0 0 -2.0390 -7.9128 0.0512 H 0 0 0 0 0 0 -2.9835 -8.9372 1.1285 H 0 0 0 0 0 0 -1.4171 -8.3322 1.6582 H 0 0 0 0 0 0 -3.0237 -11.1979 0.4853 H 0 0 0 0 0 0 -1.9557 -13.2200 -0.4611 H 0 0 0 0 0 0 0.3886 -13.1186 -1.2887 H 0 0 0 0 0 0 1.6573 -11.0305 -1.1776 H 0 0 0 0 0 0 0.1385 -7.8334 0.0705 H 0 0 0 0 0 0 2.8610 -2.4686 0.1484 H 0 0 0 0 0 0 -0.9275 -0.6268 0.8552 H 0 0 0 0 0 0 -0.7895 1.8548 0.9170 H 0 0 0 0 0 0 3.0261 1.7053 -1.0652 H 0 0 0 0 0 0 2.9056 -0.7648 -1.1466 H 0 0 0 0 0 0 5.2476 -7.4414 -0.5422 H 0 0 0 0 0 0 5.6763 -6.2123 0.6419 H 0 0 0 0 0 0 4.8428 -7.6751 1.1519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01378917 > -11.8268 > 5.20903e-05 > 1 > ZINC01378917-1628 $$$$ ZINC01378918 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.6477 5.1161 4.9689 C 0 0 0 0 0 0 -6.4991 4.9678 6.4746 C 0 0 0 0 0 0 -7.5479 5.4054 7.3110 C 0 0 0 0 0 0 -7.4443 5.2811 8.7081 C 0 0 0 0 0 0 -6.2904 4.7136 9.2762 C 0 0 0 0 0 0 -5.2394 4.2739 8.4499 C 0 0 0 0 0 0 -5.3283 4.4033 7.0417 C 0 0 0 0 0 0 -4.3086 3.9659 6.1504 N 0 0 0 0 0 0 -3.0367 3.5977 6.3856 C 0 0 0 0 0 0 -2.4949 3.6352 7.4881 O 0 0 0 0 0 0 -2.2492 3.1965 5.1968 C 0 0 0 0 0 0 -0.8865 3.1005 5.0060 C 0 0 0 0 0 0 -0.5281 2.6640 3.7242 N 0 0 0 0 0 0 -1.5903 2.4208 2.9586 C 0 0 0 0 0 0 -3.1296 2.7054 3.7619 S 0 0 0 0 0 0 -1.3810 1.9734 1.6406 N 0 0 0 0 0 0 -2.2928 1.7237 0.6907 C 0 0 0 0 0 0 -3.5057 1.8690 0.8340 O 0 0 0 0 0 0 -1.7469 1.2334 -0.6522 C 0 0 0 0 0 0 -0.3221 1.1693 -0.5983 O 0 0 0 0 0 0 0.3524 0.7456 -1.7218 C 0 0 0 0 0 0 -0.2752 0.3667 -2.9354 C 0 0 0 0 0 0 0.4976 -0.0547 -4.0355 C 0 0 0 0 0 0 1.9007 -0.1029 -3.9381 C 0 0 0 0 0 0 2.5314 0.2715 -2.7373 C 0 0 0 0 0 0 1.7585 0.6927 -1.6380 C 0 0 0 0 0 0 0.1970 3.4091 5.9949 C 0 0 0 0 0 0 -6.6259 4.1396 4.4841 H 0 0 0 0 0 0 -7.5913 5.5958 4.7076 H 0 0 0 0 0 0 -5.8414 5.7279 4.5632 H 0 0 0 0 0 0 -8.4412 5.8397 6.8860 H 0 0 0 0 0 0 -8.2506 5.6178 9.3437 H 0 0 0 0 0 0 -6.2090 4.6112 10.3485 H 0 0 0 0 0 0 -4.3774 3.8331 8.9266 H 0 0 0 0 0 0 -4.5707 3.9425 5.1793 H 0 0 0 0 0 0 -0.4220 1.8226 1.3652 H 0 0 0 0 0 0 -2.0727 1.9235 -1.4319 H 0 0 0 0 0 0 -2.1699 0.2492 -0.8594 H 0 0 0 0 0 0 -1.3479 0.3891 -3.0517 H 0 0 0 0 0 0 0.0118 -0.3420 -4.9568 H 0 0 0 0 0 0 2.4922 -0.4264 -4.7828 H 0 0 0 0 0 0 3.6083 0.2361 -2.6578 H 0 0 0 0 0 0 2.2503 0.9784 -0.7197 H 0 0 0 0 0 0 0.1573 2.7258 6.8435 H 0 0 0 0 0 0 1.1886 3.3253 5.5499 H 0 0 0 0 0 0 0.0956 4.4217 6.3856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01378918 > -13.9348 > 8.08971e-05 > 1 > ZINC01378918-1629 $$$$ ZINC01378919 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.9344 -0.3947 0.7373 C 0 0 0 0 0 0 -2.1346 1.0958 0.5155 C 0 0 0 0 0 0 -3.4420 1.6250 0.5593 C 0 0 0 0 0 0 -3.6614 2.9996 0.3569 C 0 0 0 0 0 0 -2.5717 3.8542 0.1138 C 0 0 0 0 0 0 -1.2642 3.3354 0.0691 C 0 0 0 0 0 0 -1.0331 1.9511 0.2597 C 0 0 0 0 0 0 0.2661 1.3727 0.2468 N 0 0 0 0 0 0 1.4125 1.8233 -0.2925 C 0 0 0 0 0 0 1.5404 2.9164 -0.8401 O 0 0 0 0 0 0 2.5871 0.9332 -0.1495 C 0 0 0 0 0 0 3.9379 1.1978 -0.2347 C 0 0 0 0 0 0 4.7443 0.0664 -0.0552 N 0 0 0 0 0 0 4.0266 -1.0375 0.1462 C 0 0 0 0 0 0 2.2872 -0.7716 0.1284 S 0 0 0 0 0 0 4.7100 -2.2538 0.3415 N 0 0 0 0 0 0 4.1907 -3.4620 0.6074 C 0 0 0 0 0 0 2.9847 -3.6928 0.6805 O 0 0 0 0 0 0 5.1533 -4.5753 0.7682 C 0 0 0 0 0 0 4.9359 -5.9294 0.7666 C 0 0 0 0 0 0 6.1246 -6.6924 0.9697 C 0 0 0 0 0 0 7.2380 -5.9096 1.1329 C 0 0 0 0 0 0 6.8459 -4.2129 1.0452 S 0 0 0 0 0 0 4.5929 2.5225 -0.4858 C 0 0 0 0 0 0 -1.3349 -0.5717 1.6307 H 0 0 0 0 0 0 -2.8868 -0.9091 0.8681 H 0 0 0 0 0 0 -1.4299 -0.8451 -0.1183 H 0 0 0 0 0 0 -4.2870 0.9790 0.7484 H 0 0 0 0 0 0 -4.6649 3.3990 0.3912 H 0 0 0 0 0 0 -2.7355 4.9113 -0.0364 H 0 0 0 0 0 0 -0.4523 4.0250 -0.1056 H 0 0 0 0 0 0 0.3273 0.4440 0.6292 H 0 0 0 0 0 0 5.7132 -2.1952 0.2895 H 0 0 0 0 0 0 3.9659 -6.3852 0.6268 H 0 0 0 0 0 0 6.1176 -7.7732 0.9911 H 0 0 0 0 0 0 8.2590 -6.2219 1.3040 H 0 0 0 0 0 0 4.2585 3.2690 0.2346 H 0 0 0 0 0 0 5.6788 2.4584 -0.4143 H 0 0 0 0 0 0 4.3490 2.8960 -1.4806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01378919 > -8.23556 > 7.79358e-05 > 1 > ZINC01378919-1630 $$$$ ZINC01378921 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9758 -8.7020 0.7943 C 0 0 0 0 0 0 -1.2916 -9.9278 0.2110 C 0 0 0 0 0 0 -2.0107 -11.1393 0.1332 C 0 0 0 0 0 0 -1.4091 -12.2920 -0.4029 C 0 0 0 0 0 0 -0.0838 -12.2371 -0.8685 C 0 0 0 0 0 0 0.6412 -11.0331 -0.7954 C 0 0 0 0 0 0 0.0489 -9.8682 -0.2479 C 0 0 0 0 0 0 0.7217 -8.6172 -0.1591 N 0 0 0 0 0 0 2.0223 -8.3092 -0.3078 C 0 0 0 0 0 0 2.9138 -9.1320 -0.5037 O 0 0 0 0 0 0 2.3717 -6.8793 -0.1422 C 0 0 0 0 0 0 3.5793 -6.2704 0.1294 C 0 0 0 0 0 0 3.5019 -4.8730 0.1929 N 0 0 0 0 0 0 2.2683 -4.4258 -0.0344 C 0 0 0 0 0 0 1.0953 -5.6969 -0.3586 S 0 0 0 0 0 0 2.0451 -3.0359 -0.0055 N 0 0 0 0 0 0 0.8836 -2.3865 -0.1604 C 0 0 0 0 0 0 -0.2168 -2.9287 -0.2474 O 0 0 0 0 0 0 0.9907 -0.8878 -0.1179 C 0 0 0 0 0 0 -0.0568 -0.1266 0.4481 C 0 0 0 0 0 0 0.0188 1.2803 0.4832 C 0 0 0 0 0 0 1.1379 1.9393 -0.0577 C 0 0 0 0 0 0 2.1788 1.1918 -0.6389 C 0 0 0 0 0 0 2.1059 -0.2157 -0.6748 C 0 0 0 0 0 0 1.2112 3.2899 -0.0245 F 0 0 0 0 0 0 4.9045 -6.9337 0.3559 C 0 0 0 0 0 0 -2.0422 -7.9093 0.0485 H 0 0 0 0 0 0 -2.9888 -8.9319 1.1258 H 0 0 0 0 0 0 -1.4222 -8.3284 1.6563 H 0 0 0 0 0 0 -3.0311 -11.1930 0.4842 H 0 0 0 0 0 0 -1.9647 -13.2169 -0.4600 H 0 0 0 0 0 0 0.3802 -13.1188 -1.2860 H 0 0 0 0 0 0 1.6512 -11.0321 -1.1755 H 0 0 0 0 0 0 0.1352 -7.8325 0.0700 H 0 0 0 0 0 0 2.8618 -2.4699 0.1480 H 0 0 0 0 0 0 -0.9245 -0.6250 0.8583 H 0 0 0 0 0 0 -0.7823 1.8578 0.9207 H 0 0 0 0 0 0 3.0293 1.7053 -1.0629 H 0 0 0 0 0 0 2.9073 -0.7661 -1.1462 H 0 0 0 0 0 0 5.2442 -7.4451 -0.5449 H 0 0 0 0 0 0 5.6750 -6.2162 0.6386 H 0 0 0 0 0 0 4.8407 -7.6783 1.1495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01378921 > -12.0305 > 7.21233e-05 > 1 > ZINC01378921-1631 $$$$ ZINC01378929 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6046 5.7306 9.7687 C 0 0 0 0 0 0 -5.9144 5.3855 11.2166 C 0 0 0 0 0 0 -6.9883 6.0371 11.8594 C 0 0 0 0 0 0 -7.3040 5.7401 13.1973 C 0 0 0 0 0 0 -6.5478 4.7850 13.8989 C 0 0 0 0 0 0 -5.4751 4.1297 13.2660 C 0 0 0 0 0 0 -5.1417 4.4279 11.9216 C 0 0 0 0 0 0 -4.0794 3.7921 11.2194 N 0 0 0 0 0 0 -3.0751 3.0155 11.6632 C 0 0 0 0 0 0 -2.8665 2.7566 12.8464 O 0 0 0 0 0 0 -2.1361 2.5199 10.6304 C 0 0 0 0 0 0 -0.8509 2.0307 10.7380 C 0 0 0 0 0 0 -0.2935 1.6419 9.5128 N 0 0 0 0 0 0 -1.1356 1.8209 8.4966 C 0 0 0 0 0 0 -2.6987 2.4755 8.9704 S 0 0 0 0 0 0 -0.7073 1.4694 7.2023 N 0 0 0 0 0 0 -1.3745 1.6086 6.0489 C 0 0 0 0 0 0 -2.4589 2.1768 5.9307 O 0 0 0 0 0 0 -0.6465 1.0953 4.8408 C 0 0 0 0 0 0 0.1391 -0.0787 4.9034 C 0 0 0 0 0 0 0.8016 -0.5468 3.7531 C 0 0 0 0 0 0 0.6789 0.1453 2.5332 C 0 0 0 0 0 0 -0.1184 1.3133 2.4500 C 0 0 0 0 0 0 -0.7768 1.7708 3.6082 C 0 0 0 0 0 0 -0.3006 2.0482 1.2994 O 0 0 0 0 0 0 0.3303 1.5988 0.1094 C 0 0 0 0 0 0 -0.0316 1.8864 11.9850 C 0 0 0 0 0 0 -5.7204 4.8527 9.1325 H 0 0 0 0 0 0 -6.2743 6.5042 9.3921 H 0 0 0 0 0 0 -4.5836 6.1015 9.6735 H 0 0 0 0 0 0 -7.5790 6.7702 11.3294 H 0 0 0 0 0 0 -8.1276 6.2422 13.6842 H 0 0 0 0 0 0 -6.7903 4.5501 14.9250 H 0 0 0 0 0 0 -4.9291 3.3952 13.8377 H 0 0 0 0 0 0 -4.0625 3.9607 10.2277 H 0 0 0 0 0 0 0.2116 1.0656 7.1431 H 0 0 0 0 0 0 0.2304 -0.6372 5.8242 H 0 0 0 0 0 0 1.4017 -1.4440 3.8029 H 0 0 0 0 0 0 1.2011 -0.2447 1.6731 H 0 0 0 0 0 0 -1.3919 2.6580 3.5474 H 0 0 0 0 0 0 -0.0138 0.6027 -0.1725 H 0 0 0 0 0 0 1.4162 1.5917 0.2123 H 0 0 0 0 0 0 0.0814 2.2763 -0.7072 H 0 0 0 0 0 0 -0.4791 1.1608 12.6645 H 0 0 0 0 0 0 0.9834 1.5532 11.7679 H 0 0 0 0 0 0 0.0400 2.8336 12.5198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01378929 > -14.5139 > 8.21765e-05 > 1 > ZINC01378929-1632 $$$$ ZINC01378943 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6040 1.8379 1.0337 C 0 0 0 0 0 0 2.2854 1.2884 0.5793 C 0 0 0 0 0 0 2.0193 0.0132 0.1260 C 0 0 0 0 0 0 0.3346 -0.1663 -0.3233 S 0 0 0 0 0 0 0.0653 1.5037 0.1629 C 0 0 0 0 0 0 1.1604 2.1227 0.6004 N 0 0 0 0 0 0 -1.1423 2.2266 0.1251 N 0 0 0 0 0 0 -2.3537 1.7862 -0.2399 C 0 0 0 0 0 0 -2.6230 0.6159 -0.5058 O 0 0 0 0 0 0 -3.4349 2.8290 -0.2077 C 0 0 0 0 0 0 -3.1751 4.1675 -0.5836 C 0 0 0 0 0 0 -4.2045 5.1300 -0.5604 C 0 0 0 0 0 0 -5.5174 4.7688 -0.1690 C 0 0 0 0 0 0 -5.7737 3.4309 0.1883 C 0 0 0 0 0 0 -4.7469 2.4674 0.1644 C 0 0 0 0 0 0 -6.5807 5.6428 -0.1163 O 0 0 0 0 0 0 -6.3566 6.9952 -0.4862 C 0 0 0 0 0 0 2.9111 -1.1526 -0.0670 C 0 0 0 0 0 0 4.1267 -0.9845 -0.1301 O 0 0 0 0 0 0 2.3135 -2.3578 -0.0927 N 0 0 0 0 0 0 2.8786 -3.6510 -0.2639 C 0 0 0 0 0 0 4.1779 -3.8828 -0.7800 C 0 0 0 0 0 0 4.6575 -5.1983 -0.9332 C 0 0 0 0 0 0 3.8465 -6.2922 -0.5814 C 0 0 0 0 0 0 2.5515 -6.0711 -0.0789 C 0 0 0 0 0 0 2.0689 -4.7570 0.0755 C 0 0 0 0 0 0 4.4963 -8.0674 -0.7899 Br 0 0 0 0 0 0 4.3177 1.8718 0.2102 H 0 0 0 0 0 0 3.5080 2.8494 1.4287 H 0 0 0 0 0 0 4.0393 1.2182 1.8177 H 0 0 0 0 0 0 -1.0809 3.1903 0.4054 H 0 0 0 0 0 0 -2.1895 4.4693 -0.9071 H 0 0 0 0 0 0 -3.9627 6.1399 -0.8542 H 0 0 0 0 0 0 -6.7727 3.1409 0.4801 H 0 0 0 0 0 0 -4.9685 1.4442 0.4346 H 0 0 0 0 0 0 -5.6234 7.4708 0.1666 H 0 0 0 0 0 0 -6.0255 7.0754 -1.5224 H 0 0 0 0 0 0 -7.2890 7.5521 -0.3946 H 0 0 0 0 0 0 1.3174 -2.3281 0.0546 H 0 0 0 0 0 0 4.8258 -3.0706 -1.0734 H 0 0 0 0 0 0 5.6495 -5.3693 -1.3243 H 0 0 0 0 0 0 1.9298 -6.9132 0.1872 H 0 0 0 0 0 0 1.0712 -4.6102 0.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01378943 > -10.4678 > 9.47736e-05 > 1 > ZINC01378943-1633 $$$$ ZINC01378954 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8512 10.2958 5.9351 C 0 0 0 0 0 0 -4.2670 8.9223 6.0738 C 0 0 0 0 0 0 -4.3238 8.0938 7.1751 C 0 0 0 0 0 0 -3.4723 6.5891 6.8868 S 0 0 0 0 0 0 -3.1075 7.1501 5.2590 C 0 0 0 0 0 0 -3.5764 8.3671 4.9888 N 0 0 0 0 0 0 -2.3871 6.4726 4.2569 N 0 0 0 0 0 0 -1.8683 5.2384 4.3085 C 0 0 0 0 0 0 -2.0351 4.4466 5.2345 O 0 0 0 0 0 0 -1.1198 4.8238 3.0753 C 0 0 0 0 0 0 -0.3212 5.7452 2.3591 C 0 0 0 0 0 0 0.3814 5.3283 1.2129 C 0 0 0 0 0 0 0.3003 3.9915 0.7786 C 0 0 0 0 0 0 -0.4817 3.0523 1.4951 C 0 0 0 0 0 0 -1.1792 3.4821 2.6410 C 0 0 0 0 0 0 -0.6128 1.7259 1.1478 O 0 0 0 0 0 0 0.0983 1.2564 0.0121 C 0 0 0 0 0 0 -4.9305 8.2962 8.5102 C 0 0 0 0 0 0 -5.2004 9.4335 8.8895 O 0 0 0 0 0 0 -5.2142 7.1809 9.2072 N 0 0 0 0 0 0 -5.7867 7.0359 10.5004 C 0 0 0 0 0 0 -5.8653 8.0838 11.4511 C 0 0 0 0 0 0 -6.4347 7.8524 12.7185 C 0 0 0 0 0 0 -6.9230 6.5763 13.0521 C 0 0 0 0 0 0 -6.8386 5.5279 12.1182 C 0 0 0 0 0 0 -6.2699 5.7560 10.8501 C 0 0 0 0 0 0 -7.6906 6.2663 14.7643 Br 0 0 0 0 0 0 -4.3668 10.9968 6.6151 H 0 0 0 0 0 0 -4.7369 10.6854 4.9233 H 0 0 0 0 0 0 -5.9158 10.2959 6.1696 H 0 0 0 0 0 0 -2.2478 6.9820 3.4013 H 0 0 0 0 0 0 -0.2278 6.7709 2.6863 H 0 0 0 0 0 0 0.9910 6.0337 0.6667 H 0 0 0 0 0 0 0.8537 3.7095 -0.1039 H 0 0 0 0 0 0 -1.7716 2.7668 3.1947 H 0 0 0 0 0 0 -0.1001 0.1931 -0.1218 H 0 0 0 0 0 0 1.1751 1.3772 0.1379 H 0 0 0 0 0 0 -0.2202 1.7680 -0.8971 H 0 0 0 0 0 0 -5.0047 6.3248 8.7194 H 0 0 0 0 0 0 -5.4902 9.0735 11.2380 H 0 0 0 0 0 0 -6.4947 8.6552 13.4383 H 0 0 0 0 0 0 -7.2113 4.5481 12.3785 H 0 0 0 0 0 0 -6.2150 4.9365 10.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01378954 > -14.6051 > 9.51919e-05 > 1 > ZINC01378954-1634 $$$$ ZINC01378965 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.7487 5.5663 2.6632 C 0 0 0 0 0 0 -3.3824 4.6502 1.6601 C 0 0 0 0 0 0 -2.7468 3.7812 0.7980 C 0 0 0 0 0 0 -3.8981 2.9314 -0.2147 S 0 0 0 0 0 0 -5.1981 3.7826 0.6114 C 0 0 0 0 0 0 -4.7783 4.6326 1.5468 N 0 0 0 0 0 0 -6.5821 3.6616 0.3852 N 0 0 0 0 0 0 -7.2194 2.8413 -0.4615 C 0 0 0 0 0 0 -6.6615 2.0244 -1.1921 O 0 0 0 0 0 0 -8.7454 2.9548 -0.4862 C 0 0 0 0 0 0 -9.1701 3.9395 0.4557 O 0 0 0 0 0 0 -10.5201 4.1840 0.5761 C 0 0 0 0 0 0 -11.5226 3.5204 -0.1754 C 0 0 0 0 0 0 -12.8822 3.8366 0.0155 C 0 0 0 0 0 0 -13.2563 4.8152 0.9552 C 0 0 0 0 0 0 -12.2675 5.4784 1.7051 C 0 0 0 0 0 0 -10.9087 5.1619 1.5139 C 0 0 0 0 0 0 -1.3078 3.5059 0.5852 C 0 0 0 0 0 0 -0.4685 4.3078 0.9886 O 0 0 0 0 0 0 -1.0096 2.3284 0.0068 N 0 0 0 0 0 0 0.2546 1.7749 -0.3346 C 0 0 0 0 0 0 1.4499 2.5309 -0.4224 C 0 0 0 0 0 0 2.6603 1.9075 -0.7834 C 0 0 0 0 0 0 2.6898 0.5300 -1.0666 C 0 0 0 0 0 0 1.5054 -0.2255 -0.9924 C 0 0 0 0 0 0 0.2935 0.3950 -0.6317 C 0 0 0 0 0 0 4.1726 -0.2307 -1.5090 Cl 0 0 0 0 0 0 -2.1485 6.3307 2.1693 H 0 0 0 0 0 0 -3.4935 6.0759 3.2747 H 0 0 0 0 0 0 -2.0897 5.0173 3.3360 H 0 0 0 0 0 0 -7.1801 4.2649 0.9299 H 0 0 0 0 0 0 -9.0561 3.2272 -1.4959 H 0 0 0 0 0 0 -9.1697 1.9796 -0.2425 H 0 0 0 0 0 0 -11.2786 2.7643 -0.9057 H 0 0 0 0 0 0 -13.6402 3.3266 -0.5612 H 0 0 0 0 0 0 -14.2996 5.0568 1.1005 H 0 0 0 0 0 0 -12.5500 6.2304 2.4276 H 0 0 0 0 0 0 -10.1558 5.6757 2.0936 H 0 0 0 0 0 0 -1.8114 1.7512 -0.1901 H 0 0 0 0 0 0 1.4663 3.5922 -0.2254 H 0 0 0 0 0 0 3.5683 2.4890 -0.8457 H 0 0 0 0 0 0 1.5290 -1.2824 -1.2134 H 0 0 0 0 0 0 -0.6041 -0.2040 -0.5811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01378965 > -13.8554 > 0.000104035 > 1 > ZINC01378965-1635 $$$$ ZINC01378966 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6041 1.8361 1.0326 C 0 0 0 0 0 0 2.2852 1.2868 0.5784 C 0 0 0 0 0 0 2.0188 0.0117 0.1250 C 0 0 0 0 0 0 0.3340 -0.1674 -0.3240 S 0 0 0 0 0 0 0.0651 1.5026 0.1623 C 0 0 0 0 0 0 1.1604 2.1214 0.5997 N 0 0 0 0 0 0 -1.1422 2.2259 0.1247 N 0 0 0 0 0 0 -2.3538 1.7858 -0.2403 C 0 0 0 0 0 0 -2.6236 0.6157 -0.5062 O 0 0 0 0 0 0 -3.4346 2.8291 -0.2079 C 0 0 0 0 0 0 -3.1744 4.1675 -0.5838 C 0 0 0 0 0 0 -4.2034 5.1303 -0.5604 C 0 0 0 0 0 0 -5.5164 4.7696 -0.1689 C 0 0 0 0 0 0 -5.7733 3.4318 0.1883 C 0 0 0 0 0 0 -4.7467 2.4679 0.1642 C 0 0 0 0 0 0 -6.5795 5.6440 -0.1161 O 0 0 0 0 0 0 -6.3548 6.9964 -0.4859 C 0 0 0 0 0 0 2.9104 -1.1542 -0.0683 C 0 0 0 0 0 0 4.1260 -0.9858 -0.1325 O 0 0 0 0 0 0 2.3127 -2.3592 -0.0929 N 0 0 0 0 0 0 2.8770 -3.6528 -0.2641 C 0 0 0 0 0 0 4.1770 -3.8857 -0.7777 C 0 0 0 0 0 0 4.6556 -5.2016 -0.9310 C 0 0 0 0 0 0 3.8428 -6.2952 -0.5817 C 0 0 0 0 0 0 2.5470 -6.0728 -0.0814 C 0 0 0 0 0 0 2.0656 -4.7582 0.0730 C 0 0 0 0 0 0 4.4307 -7.9051 -0.7709 Cl 0 0 0 0 0 0 4.3174 1.8704 0.2088 H 0 0 0 0 0 0 3.5082 2.8474 1.4283 H 0 0 0 0 0 0 4.0396 1.2159 1.8161 H 0 0 0 0 0 0 -1.0806 3.1895 0.4051 H 0 0 0 0 0 0 -2.1887 4.4690 -0.9073 H 0 0 0 0 0 0 -3.9613 6.1402 -0.8542 H 0 0 0 0 0 0 -6.7723 3.1421 0.4801 H 0 0 0 0 0 0 -4.9687 1.4447 0.4344 H 0 0 0 0 0 0 -5.6214 7.4716 0.1669 H 0 0 0 0 0 0 -6.0238 7.0765 -1.5222 H 0 0 0 0 0 0 -7.2870 7.5536 -0.3942 H 0 0 0 0 0 0 1.3167 -2.3294 0.0547 H 0 0 0 0 0 0 4.8264 -3.0740 -1.0692 H 0 0 0 0 0 0 5.6484 -5.3721 -1.3205 H 0 0 0 0 0 0 1.9228 -6.9137 0.1831 H 0 0 0 0 0 0 1.0674 -4.6106 0.4588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01378966 > -10.2583 > 0.000134998 > 1 > ZINC01378966-1636 $$$$ ZINC01378977 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8464 10.2959 5.9398 C 0 0 0 0 0 0 -4.2629 8.9220 6.0777 C 0 0 0 0 0 0 -4.3198 8.0930 7.1786 C 0 0 0 0 0 0 -3.4692 6.5879 6.8894 S 0 0 0 0 0 0 -3.1045 7.1496 5.2617 C 0 0 0 0 0 0 -3.5729 8.3670 4.9923 N 0 0 0 0 0 0 -2.3847 6.4722 4.2591 N 0 0 0 0 0 0 -1.8664 5.2378 4.3099 C 0 0 0 0 0 0 -2.0333 4.4455 5.2355 O 0 0 0 0 0 0 -1.1184 4.8236 3.0762 C 0 0 0 0 0 0 -0.3197 5.7451 2.3604 C 0 0 0 0 0 0 0.3824 5.3286 1.2137 C 0 0 0 0 0 0 0.3007 3.9921 0.7786 C 0 0 0 0 0 0 -0.4815 3.0528 1.4949 C 0 0 0 0 0 0 -1.1785 3.4822 2.6412 C 0 0 0 0 0 0 -0.6133 1.7266 1.1468 O 0 0 0 0 0 0 0.0974 1.2575 0.0107 C 0 0 0 0 0 0 -4.9260 8.2953 8.5140 C 0 0 0 0 0 0 -5.1942 9.4327 8.8940 O 0 0 0 0 0 0 -5.2108 7.1797 9.2102 N 0 0 0 0 0 0 -5.7831 7.0338 10.5034 C 0 0 0 0 0 0 -5.8640 8.0815 11.4541 C 0 0 0 0 0 0 -6.4329 7.8489 12.7215 C 0 0 0 0 0 0 -6.9189 6.5717 13.0553 C 0 0 0 0 0 0 -6.8323 5.5235 12.1211 C 0 0 0 0 0 0 -6.2639 5.7530 10.8530 C 0 0 0 0 0 0 -7.6143 6.2894 14.6077 Cl 0 0 0 0 0 0 -4.3612 10.9963 6.6198 H 0 0 0 0 0 0 -4.7325 10.6857 4.9281 H 0 0 0 0 0 0 -5.9108 10.2965 6.1750 H 0 0 0 0 0 0 -2.2456 6.9820 3.4037 H 0 0 0 0 0 0 -0.2258 6.7706 2.6882 H 0 0 0 0 0 0 0.9922 6.0341 0.6678 H 0 0 0 0 0 0 0.8537 3.7104 -0.1042 H 0 0 0 0 0 0 -1.7711 2.7668 3.1947 H 0 0 0 0 0 0 -0.1015 0.1943 -0.1238 H 0 0 0 0 0 0 1.1742 1.3778 0.1363 H 0 0 0 0 0 0 -0.2212 1.7698 -0.8981 H 0 0 0 0 0 0 -5.0020 6.3237 8.7220 H 0 0 0 0 0 0 -5.4909 9.0719 11.2411 H 0 0 0 0 0 0 -6.4941 8.6524 13.4405 H 0 0 0 0 0 0 -7.2027 4.5426 12.3801 H 0 0 0 0 0 0 -6.2073 4.9337 10.1511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01378977 > -14.3932 > 7.00121e-05 > 1 > ZINC01378977-1637 $$$$ ZINC01379000 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.5994 0.3369 7.1384 C 0 0 0 0 0 0 -8.4493 1.2022 6.7194 C 0 0 0 0 0 0 -7.9877 2.3434 7.3417 C 0 0 0 0 0 0 -6.6331 3.0401 6.4745 S 0 0 0 0 0 0 -6.7399 1.7171 5.3187 C 0 0 0 0 0 0 -7.7235 0.8556 5.5725 N 0 0 0 0 0 0 -5.9290 1.4936 4.1897 N 0 0 0 0 0 0 -4.8722 2.2087 3.7813 C 0 0 0 0 0 0 -4.3728 3.1414 4.4084 O 0 0 0 0 0 0 -4.2453 1.7238 2.5066 C 0 0 0 0 0 0 -5.0357 1.2237 1.4461 C 0 0 0 0 0 0 -4.4246 0.7872 0.2556 C 0 0 0 0 0 0 -3.0258 0.8540 0.1107 C 0 0 0 0 0 0 -2.2216 1.3685 1.1574 C 0 0 0 0 0 0 -2.8455 1.8029 2.3432 C 0 0 0 0 0 0 -0.8497 1.4773 1.1001 O 0 0 0 0 0 0 -0.1937 1.0711 -0.0918 C 0 0 0 0 0 0 -8.4706 3.0520 8.5485 C 0 0 0 0 0 0 -9.6024 2.8305 8.9722 O 0 0 0 0 0 0 -7.5848 3.8634 9.1541 N 0 0 0 0 0 0 -7.7383 4.6764 10.3119 C 0 0 0 0 0 0 -6.5586 5.1694 10.9114 C 0 0 0 0 0 0 -6.6247 5.9931 12.0519 C 0 0 0 0 0 0 -7.8742 6.3384 12.6001 C 0 0 0 0 0 0 -9.0571 5.8630 12.0048 C 0 0 0 0 0 0 -8.9924 5.0387 10.8645 C 0 0 0 0 0 0 -10.5875 6.2977 12.6712 Cl 0 0 0 0 0 0 -10.5421 0.8804 7.0708 H 0 0 0 0 0 0 -9.6863 -0.5531 6.5149 H 0 0 0 0 0 0 -9.4868 0.0058 8.1709 H 0 0 0 0 0 0 -6.1787 0.7001 3.6251 H 0 0 0 0 0 0 -6.1126 1.1828 1.5275 H 0 0 0 0 0 0 -5.0301 0.4051 -0.5537 H 0 0 0 0 0 0 -2.5941 0.5106 -0.8168 H 0 0 0 0 0 0 -2.2359 2.2028 3.1418 H 0 0 0 0 0 0 -0.3521 0.0106 -0.2922 H 0 0 0 0 0 0 0.8793 1.2288 0.0169 H 0 0 0 0 0 0 -0.5274 1.6561 -0.9498 H 0 0 0 0 0 0 -6.6723 3.8716 8.7272 H 0 0 0 0 0 0 -5.5893 4.9164 10.5058 H 0 0 0 0 0 0 -5.7166 6.3614 12.5068 H 0 0 0 0 0 0 -7.9289 6.9706 13.4744 H 0 0 0 0 0 0 -9.9225 4.7053 10.4298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01379000 > -9.36494 > 0.000122068 > 1 > ZINC01379000-1638 $$$$ ZINC01379007 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.9028 4.1348 -0.0964 C 0 0 0 0 0 0 3.5447 3.4676 -0.0288 C 0 0 0 0 0 0 2.4977 4.0675 0.6990 C 0 0 0 0 0 0 1.2333 3.4497 0.7573 C 0 0 0 0 0 0 1.0032 2.2223 0.0985 C 0 0 0 0 0 0 2.0531 1.6345 -0.6469 C 0 0 0 0 0 0 3.3177 2.2526 -0.7058 C 0 0 0 0 0 0 -0.3556 1.5854 0.1640 C 0 0 0 0 0 0 -1.3679 2.2787 0.2487 O 0 0 0 0 0 0 -0.3421 0.2462 0.1978 N 0 0 0 0 0 0 -1.4424 -0.6315 0.2364 C 0 0 0 0 0 0 -1.2053 -1.9424 0.2352 N 0 0 0 0 0 0 -2.3860 -2.6947 0.2771 C 0 0 0 0 0 0 -3.5310 -1.9261 0.2900 C 0 0 0 0 0 0 -3.1518 -0.2146 0.2824 S 0 0 0 0 0 0 -4.9580 -2.3144 0.3494 C 0 0 0 0 0 0 -5.2672 -3.4381 0.7391 O 0 0 0 0 0 0 -5.8367 -1.4046 -0.1018 N 0 0 0 0 0 0 -7.2554 -1.4555 -0.1907 C 0 0 0 0 0 0 -8.0551 -2.4490 0.4274 C 0 0 0 0 0 0 -9.4572 -2.4169 0.2962 C 0 0 0 0 0 0 -10.0756 -1.3935 -0.4457 C 0 0 0 0 0 0 -9.2888 -0.3980 -1.0545 C 0 0 0 0 0 0 -7.8869 -0.4262 -0.9263 C 0 0 0 0 0 0 -6.9477 0.8148 -1.6807 Cl 0 0 0 0 0 0 -2.2919 -4.1906 0.2984 C 0 0 0 0 0 0 5.1044 4.7001 0.8140 H 0 0 0 0 0 0 5.6956 3.3956 -0.2148 H 0 0 0 0 0 0 4.9426 4.8208 -0.9428 H 0 0 0 0 0 0 2.6563 5.0055 1.2117 H 0 0 0 0 0 0 0.4332 3.9205 1.3121 H 0 0 0 0 0 0 1.8981 0.7145 -1.1916 H 0 0 0 0 0 0 4.1106 1.7940 -1.2794 H 0 0 0 0 0 0 0.5632 -0.1909 0.1886 H 0 0 0 0 0 0 -5.4247 -0.5568 -0.4630 H 0 0 0 0 0 0 -7.6211 -3.2446 1.0136 H 0 0 0 0 0 0 -10.0580 -3.1804 0.7698 H 0 0 0 0 0 0 -11.1515 -1.3699 -0.5449 H 0 0 0 0 0 0 -9.7598 0.3916 -1.6212 H 0 0 0 0 0 0 -2.8771 -4.6330 -0.5078 H 0 0 0 0 0 0 -1.2634 -4.5343 0.1860 H 0 0 0 0 0 0 -2.6731 -4.5923 1.2375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01379007 > -15.4662 > 0.000127896 > 1 > ZINC01379007-1639 $$$$ ZINC01379008 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.1723 0.0564 1.2142 C 0 0 0 0 0 0 2.2359 1.4104 0.5214 C 0 0 0 0 0 0 3.3315 2.2540 0.8090 C 0 0 0 0 0 0 3.4423 3.5191 0.2048 C 0 0 0 0 0 0 2.4580 3.9522 -0.6996 C 0 0 0 0 0 0 1.3626 3.1198 -0.9950 C 0 0 0 0 0 0 1.2308 1.8473 -0.3878 C 0 0 0 0 0 0 0.0454 0.9893 -0.7460 C 0 0 0 0 0 0 0.1730 -0.2099 -0.9883 O 0 0 0 0 0 0 -1.1236 1.6430 -0.7276 N 0 0 0 0 0 0 -2.4035 1.1411 -1.0314 C 0 0 0 0 0 0 -3.4454 1.9656 -0.9354 N 0 0 0 0 0 0 -4.6513 1.3376 -1.2715 C 0 0 0 0 0 0 -4.5064 0.0090 -1.6115 C 0 0 0 0 0 0 -2.8262 -0.4870 -1.5499 S 0 0 0 0 0 0 -5.5044 -0.9959 -2.0410 C 0 0 0 0 0 0 -6.5913 -0.6256 -2.4787 O 0 0 0 0 0 0 -5.1643 -2.2817 -1.8549 N 0 0 0 0 0 0 -5.8777 -3.4775 -2.1452 C 0 0 0 0 0 0 -7.0565 -3.5291 -2.9303 C 0 0 0 0 0 0 -7.6936 -4.7609 -3.1769 C 0 0 0 0 0 0 -7.1608 -5.9517 -2.6495 C 0 0 0 0 0 0 -5.9855 -5.9096 -1.8765 C 0 0 0 0 0 0 -5.3452 -4.6806 -1.6273 C 0 0 0 0 0 0 -3.8988 -4.6622 -0.6790 Cl 0 0 0 0 0 0 -5.9206 2.1337 -1.2265 C 0 0 0 0 0 0 2.3420 -0.7456 0.4949 H 0 0 0 0 0 0 2.9291 -0.0308 1.9941 H 0 0 0 0 0 0 1.1995 -0.0991 1.6812 H 0 0 0 0 0 0 4.0996 1.9329 1.4980 H 0 0 0 0 0 0 4.2867 4.1539 0.4314 H 0 0 0 0 0 0 2.5479 4.9195 -1.1728 H 0 0 0 0 0 0 0.6285 3.4636 -1.7099 H 0 0 0 0 0 0 -1.0860 2.6119 -0.4605 H 0 0 0 0 0 0 -4.2683 -2.4255 -1.4129 H 0 0 0 0 0 0 -7.4916 -2.6406 -3.3618 H 0 0 0 0 0 0 -8.5932 -4.7892 -3.7753 H 0 0 0 0 0 0 -7.6505 -6.8960 -2.8401 H 0 0 0 0 0 0 -5.5709 -6.8218 -1.4733 H 0 0 0 0 0 0 -6.6668 1.6489 -0.5970 H 0 0 0 0 0 0 -5.7570 3.1363 -0.8308 H 0 0 0 0 0 0 -6.3513 2.2383 -2.2226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01379008 > -8.64079 > 6.29625e-05 > 1 > ZINC01379008-1640 $$$$ ZINC01379020 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2342 0.8562 -0.8261 C 0 0 0 0 0 0 -1.1692 1.7588 -0.2387 C 0 0 0 0 0 0 -0.0455 1.2032 0.4052 C 0 0 0 0 0 0 0.9345 2.0449 0.9638 C 0 0 0 0 0 0 0.7986 3.4442 0.8749 C 0 0 0 0 0 0 -0.3180 4.0126 0.2165 C 0 0 0 0 0 0 -1.3049 3.1598 -0.3246 C 0 0 0 0 0 0 -0.4891 5.5020 0.1218 C 0 0 0 0 0 0 -1.6114 6.0049 0.1329 O 0 0 0 0 0 0 0.6517 6.1840 -0.0468 N 0 0 0 0 0 0 0.8220 7.5781 -0.1455 C 0 0 0 0 0 0 2.0582 8.0554 -0.2825 N 0 0 0 0 0 0 2.0802 9.4531 -0.3699 C 0 0 0 0 0 0 0.8322 10.0325 -0.2760 C 0 0 0 0 0 0 -0.4236 8.8211 -0.1057 S 0 0 0 0 0 0 0.4154 11.4514 -0.3379 C 0 0 0 0 0 0 1.1701 12.2863 -0.8312 O 0 0 0 0 0 0 -0.7680 11.7442 0.2254 N 0 0 0 0 0 0 -1.4523 12.9854 0.3450 C 0 0 0 0 0 0 -1.0844 14.1656 -0.3481 C 0 0 0 0 0 0 -1.8264 15.3508 -0.1785 C 0 0 0 0 0 0 -2.9434 15.3705 0.6772 C 0 0 0 0 0 0 -3.3205 14.2001 1.3616 C 0 0 0 0 0 0 -2.5816 13.0130 1.1953 C 0 0 0 0 0 0 -3.0738 11.5894 2.0452 Cl 0 0 0 0 0 0 3.3969 10.1479 -0.5442 C 0 0 0 0 0 0 -3.0097 0.6595 -0.0855 H 0 0 0 0 0 0 -2.7001 1.3198 -1.6962 H 0 0 0 0 0 0 -1.8088 -0.0971 -1.1408 H 0 0 0 0 0 0 0.0643 0.1308 0.4815 H 0 0 0 0 0 0 1.7879 1.6149 1.4681 H 0 0 0 0 0 0 1.5523 4.0706 1.3297 H 0 0 0 0 0 0 -2.1713 3.5898 -0.8088 H 0 0 0 0 0 0 1.4934 5.6373 -0.1047 H 0 0 0 0 0 0 -1.2381 10.9634 0.6595 H 0 0 0 0 0 0 -0.2413 14.1900 -1.0215 H 0 0 0 0 0 0 -1.5363 16.2460 -0.7101 H 0 0 0 0 0 0 -3.5119 16.2805 0.8058 H 0 0 0 0 0 0 -4.1796 14.2098 2.0160 H 0 0 0 0 0 0 3.5489 10.9021 0.2281 H 0 0 0 0 0 0 4.2336 9.4508 -0.4932 H 0 0 0 0 0 0 3.4469 10.6531 -1.5089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01379020 > -15.5186 > 8.35658e-05 > 1 > ZINC01379020-1641 $$$$ ZINC01379024 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.2567 10.4189 6.2024 C 0 0 0 0 0 0 -4.0368 8.9363 6.1779 C 0 0 0 0 0 0 -4.4636 8.0097 7.1060 C 0 0 0 0 0 0 -3.9961 6.3836 6.6471 S 0 0 0 0 0 0 -3.2158 7.0515 5.2177 C 0 0 0 0 0 0 -3.3180 8.3756 5.1145 N 0 0 0 0 0 0 -2.5178 6.3556 4.2122 N 0 0 0 0 0 0 -2.2714 5.0408 4.1385 C 0 0 0 0 0 0 -2.7052 4.2006 4.9243 O 0 0 0 0 0 0 -1.4706 4.6224 2.9399 C 0 0 0 0 0 0 -0.4176 5.4264 2.4456 C 0 0 0 0 0 0 0.3269 5.0053 1.3277 C 0 0 0 0 0 0 0.0337 3.7788 0.7016 C 0 0 0 0 0 0 -1.0067 2.9538 1.1955 C 0 0 0 0 0 0 -1.7437 3.3864 2.3154 C 0 0 0 0 0 0 -1.3573 1.7379 0.6515 O 0 0 0 0 0 0 -0.6173 1.2633 -0.4634 C 0 0 0 0 0 0 -5.2543 8.1741 8.3464 C 0 0 0 0 0 0 -5.9199 9.1936 8.5130 O 0 0 0 0 0 0 -5.1331 7.1957 9.2583 N 0 0 0 0 0 0 -5.7369 7.0460 10.5373 C 0 0 0 0 0 0 -6.8172 7.8363 11.0030 C 0 0 0 0 0 0 -7.3632 7.6120 12.2820 C 0 0 0 0 0 0 -6.8432 6.5964 13.1056 C 0 0 0 0 0 0 -5.7768 5.8011 12.6463 C 0 0 0 0 0 0 -5.2277 6.0218 11.3686 C 0 0 0 0 0 0 -3.9218 5.0239 10.8299 Cl 0 0 0 0 0 0 -3.9082 10.8526 7.1398 H 0 0 0 0 0 0 -3.7295 10.9209 5.3910 H 0 0 0 0 0 0 -5.3159 10.6580 6.1053 H 0 0 0 0 0 0 -2.1576 6.9211 3.4631 H 0 0 0 0 0 0 -0.1617 6.3615 2.9232 H 0 0 0 0 0 0 1.1310 5.6211 0.9512 H 0 0 0 0 0 0 0.6268 3.4896 -0.1522 H 0 0 0 0 0 0 -2.5342 2.7567 2.7000 H 0 0 0 0 0 0 -1.0078 0.2920 -0.7666 H 0 0 0 0 0 0 0.4368 1.1318 -0.2154 H 0 0 0 0 0 0 -0.7078 1.9360 -1.3173 H 0 0 0 0 0 0 -4.4872 6.4603 9.0113 H 0 0 0 0 0 0 -7.2518 8.6175 10.3983 H 0 0 0 0 0 0 -8.1857 8.2215 12.6286 H 0 0 0 0 0 0 -7.2636 6.4251 14.0863 H 0 0 0 0 0 0 -5.3776 5.0177 13.2736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC01379024 > -16.9678 > 0.000103905 > 1 > ZINC01379024-1642 $$$$ ZINC01379028 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8621 1.1150 10.5858 C 0 0 0 0 0 0 -0.4310 1.5744 9.9824 C 0 0 0 0 0 0 -0.8019 1.5215 8.6551 C 0 0 0 0 0 0 -2.4214 2.1486 8.4188 S 0 0 0 0 0 0 -2.5035 2.4833 10.1447 C 0 0 0 0 0 0 -1.4082 2.1329 10.8166 N 0 0 0 0 0 0 -3.5709 3.0582 10.8609 N 0 0 0 0 0 0 -4.7440 3.4944 10.3804 C 0 0 0 0 0 0 -5.0752 3.4551 9.1971 O 0 0 0 0 0 0 -5.6656 4.0501 11.4283 C 0 0 0 0 0 0 -5.9537 3.2715 12.5747 C 0 0 0 0 0 0 -6.8295 3.7502 13.5680 C 0 0 0 0 0 0 -7.4297 5.0138 13.4236 C 0 0 0 0 0 0 -7.1522 5.7954 12.2867 C 0 0 0 0 0 0 -6.2762 5.3246 11.2876 C 0 0 0 0 0 0 -5.9533 6.3647 9.9427 Cl 0 0 0 0 0 0 -0.0858 0.9993 7.4692 C 0 0 0 0 0 0 0.8426 0.2090 7.6208 O 0 0 0 0 0 0 -0.4906 1.4742 6.2775 N 0 0 0 0 0 0 -0.0196 1.1713 4.9700 C 0 0 0 0 0 0 -0.8711 1.4891 3.8917 C 0 0 0 0 0 0 -0.4678 1.2358 2.5681 C 0 0 0 0 0 0 0.7944 0.6707 2.3073 C 0 0 0 0 0 0 1.6702 0.3565 3.3751 C 0 0 0 0 0 0 1.2538 0.6136 4.6975 C 0 0 0 0 0 0 2.9255 -0.1881 3.2113 O 0 0 0 0 0 0 3.3652 -0.4788 1.8930 C 0 0 0 0 0 0 1.7145 1.5755 10.0863 H 0 0 0 0 0 0 0.9270 1.3639 11.6452 H 0 0 0 0 0 0 0.9740 0.0345 10.4930 H 0 0 0 0 0 0 -3.4184 3.1682 11.8490 H 0 0 0 0 0 0 -5.5168 2.2895 12.6904 H 0 0 0 0 0 0 -7.0472 3.1451 14.4372 H 0 0 0 0 0 0 -8.1043 5.3841 14.1822 H 0 0 0 0 0 0 -7.6108 6.7676 12.1781 H 0 0 0 0 0 0 -1.2894 2.0855 6.3258 H 0 0 0 0 0 0 -1.8445 1.9238 4.0687 H 0 0 0 0 0 0 -1.1289 1.4764 1.7484 H 0 0 0 0 0 0 1.0688 0.4920 1.2790 H 0 0 0 0 0 0 1.9441 0.3775 5.4930 H 0 0 0 0 0 0 3.4227 0.4243 1.2839 H 0 0 0 0 0 0 2.7124 -1.2042 1.4058 H 0 0 0 0 0 0 4.3647 -0.9116 1.9351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379028 > 3.03809 > 6.73605e-05 > 1 > ZINC01379028-1643 $$$$ ZINC01379030 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.2745 6.9492 14.5214 C 0 0 0 0 0 0 -6.6503 6.7857 13.1510 C 0 0 0 0 0 0 -7.0556 5.7294 12.3109 C 0 0 0 0 0 0 -6.4715 5.5744 11.0387 C 0 0 0 0 0 0 -5.4842 6.4774 10.5876 C 0 0 0 0 0 0 -5.0674 7.5248 11.4435 C 0 0 0 0 0 0 -5.6512 7.6795 12.7163 C 0 0 0 0 0 0 -4.8659 6.2881 9.2318 C 0 0 0 0 0 0 -4.7327 5.1612 8.7569 O 0 0 0 0 0 0 -4.5576 7.4262 8.5957 N 0 0 0 0 0 0 -3.9553 7.5770 7.3321 C 0 0 0 0 0 0 -3.6697 8.8076 6.9101 N 0 0 0 0 0 0 -3.0754 8.8086 5.6416 C 0 0 0 0 0 0 -2.8994 7.5471 5.1122 C 0 0 0 0 0 0 -3.5118 6.3104 6.1934 S 0 0 0 0 0 0 -2.3339 7.1113 3.8144 C 0 0 0 0 0 0 -2.2086 7.9256 2.9029 O 0 0 0 0 0 0 -1.9232 5.8321 3.7463 N 0 0 0 0 0 0 -1.3510 5.1156 2.6586 C 0 0 0 0 0 0 -0.7027 3.9004 2.9613 C 0 0 0 0 0 0 -0.1271 3.1264 1.9374 C 0 0 0 0 0 0 -0.2005 3.5542 0.5987 C 0 0 0 0 0 0 -0.8582 4.7652 0.2715 C 0 0 0 0 0 0 -1.4298 5.5328 1.3070 C 0 0 0 0 0 0 -0.9858 5.2541 -1.0106 O 0 0 0 0 0 0 -0.4079 4.5117 -2.0739 C 0 0 0 0 0 0 -2.7041 10.1198 5.0168 C 0 0 0 0 0 0 -6.7119 6.3791 15.2609 H 0 0 0 0 0 0 -7.2802 7.9963 14.8254 H 0 0 0 0 0 0 -8.3052 6.5933 14.5245 H 0 0 0 0 0 0 -7.8120 5.0304 12.6384 H 0 0 0 0 0 0 -6.7835 4.7570 10.4031 H 0 0 0 0 0 0 -4.2890 8.2105 11.1418 H 0 0 0 0 0 0 -5.3234 8.4829 13.3607 H 0 0 0 0 0 0 -4.7720 8.2807 9.0804 H 0 0 0 0 0 0 -2.0201 5.3194 4.6075 H 0 0 0 0 0 0 -0.6352 3.5521 3.9820 H 0 0 0 0 0 0 0.3723 2.1996 2.1788 H 0 0 0 0 0 0 0.2518 2.9333 -0.1591 H 0 0 0 0 0 0 -1.9365 6.4449 1.0302 H 0 0 0 0 0 0 -0.5878 5.0320 -3.0145 H 0 0 0 0 0 0 -0.8539 3.5196 -2.1557 H 0 0 0 0 0 0 0.6718 4.4152 -1.9521 H 0 0 0 0 0 0 -3.2863 10.3002 4.1129 H 0 0 0 0 0 0 -2.8783 10.9562 5.6938 H 0 0 0 0 0 0 -1.6510 10.1370 4.7356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01379030 > -4.78103 > 5.25511e-05 > 1 > ZINC01379030-1644 $$$$ ZINC01379033 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.8665 -6.8703 0.9688 C 0 0 0 0 0 0 3.5988 -6.2123 0.5136 C 0 0 0 0 0 0 2.4434 -6.8279 0.0794 C 0 0 0 0 0 0 1.2271 -5.6524 -0.3802 S 0 0 0 0 0 0 2.3458 -4.3724 0.0753 C 0 0 0 0 0 0 3.5242 -4.8133 0.5117 N 0 0 0 0 0 0 2.1342 -2.9817 0.0146 N 0 0 0 0 0 0 1.0193 -2.3348 -0.3506 C 0 0 0 0 0 0 -0.0580 -2.8757 -0.5932 O 0 0 0 0 0 0 1.1330 -0.8359 -0.3493 C 0 0 0 0 0 0 0.0155 -0.0495 0.0106 C 0 0 0 0 0 0 0.0978 1.3573 0.0028 C 0 0 0 0 0 0 1.2958 1.9905 -0.3760 C 0 0 0 0 0 0 2.4097 1.2169 -0.7525 C 0 0 0 0 0 0 2.3297 -0.1904 -0.7449 C 0 0 0 0 0 0 1.4085 3.8890 -0.3871 Br 0 0 0 0 0 0 2.1141 -8.2618 -0.0874 C 0 0 0 0 0 0 3.0198 -9.0903 -0.1406 O 0 0 0 0 0 0 0.8050 -8.5712 -0.0987 N 0 0 0 0 0 0 0.1700 -9.8354 -0.2481 C 0 0 0 0 0 0 -1.1875 -9.9198 0.1242 C 0 0 0 0 0 0 -1.8886 -11.1319 -0.0111 C 0 0 0 0 0 0 -1.2430 -12.2704 -0.5280 C 0 0 0 0 0 0 0.1164 -12.2038 -0.9201 C 0 0 0 0 0 0 0.8086 -10.9836 -0.7782 C 0 0 0 0 0 0 0.8231 -13.2644 -1.4444 O 0 0 0 0 0 0 0.1589 -14.5113 -1.5845 C 0 0 0 0 0 0 5.3410 -7.4119 0.1502 H 0 0 0 0 0 0 5.5877 -6.1453 1.3467 H 0 0 0 0 0 0 4.6727 -7.5882 1.7659 H 0 0 0 0 0 0 2.9214 -2.4132 0.2751 H 0 0 0 0 0 0 -0.9116 -0.5286 0.2946 H 0 0 0 0 0 0 -0.7588 1.9528 0.2831 H 0 0 0 0 0 0 3.3233 1.7086 -1.0539 H 0 0 0 0 0 0 3.1909 -0.7623 -1.0593 H 0 0 0 0 0 0 0.1915 -7.7856 0.0429 H 0 0 0 0 0 0 -1.7035 -9.0581 0.5227 H 0 0 0 0 0 0 -2.9267 -11.1893 0.2819 H 0 0 0 0 0 0 -1.8138 -13.1819 -0.6179 H 0 0 0 0 0 0 1.8398 -10.9552 -1.0960 H 0 0 0 0 0 0 0.8516 -15.2424 -2.0013 H 0 0 0 0 0 0 -0.1816 -14.8922 -0.6208 H 0 0 0 0 0 0 -0.6900 -14.4364 -2.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379033 > -3.70906 > 6.92252e-05 > 1 > ZINC01379033-1645 $$$$ ZINC01379035 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.5283 0.6324 4.8197 C 0 0 0 0 0 0 -8.4254 1.4013 5.4829 C 0 0 0 0 0 0 -7.1141 1.5129 5.0697 C 0 0 0 0 0 0 -6.1775 2.4967 6.1781 S 0 0 0 0 0 0 -7.6318 2.7314 7.1410 C 0 0 0 0 0 0 -8.7059 2.1085 6.6593 N 0 0 0 0 0 0 -7.7698 3.4828 8.3237 N 0 0 0 0 0 0 -6.8445 4.2348 8.9347 C 0 0 0 0 0 0 -5.6686 4.3221 8.5854 O 0 0 0 0 0 0 -7.3243 4.9320 10.1762 C 0 0 0 0 0 0 -8.6370 5.4509 10.2665 C 0 0 0 0 0 0 -9.0655 6.1142 11.4339 C 0 0 0 0 0 0 -8.1845 6.2795 12.5311 C 0 0 0 0 0 0 -6.8734 5.7755 12.4289 C 0 0 0 0 0 0 -6.4429 5.1135 11.2628 C 0 0 0 0 0 0 -8.5192 6.9122 13.7080 O 0 0 0 0 0 0 -9.8311 7.4399 13.8364 C 0 0 0 0 0 0 -6.4109 0.9213 3.9080 C 0 0 0 0 0 0 -6.9208 -0.0201 3.3051 O 0 0 0 0 0 0 -5.2613 1.5175 3.5437 N 0 0 0 0 0 0 -4.3597 1.1924 2.4923 C 0 0 0 0 0 0 -3.4226 2.1794 2.1231 C 0 0 0 0 0 0 -2.4868 1.9265 1.1036 C 0 0 0 0 0 0 -2.4718 0.6814 0.4480 C 0 0 0 0 0 0 -3.3959 -0.3282 0.8123 C 0 0 0 0 0 0 -4.3298 -0.0620 1.8346 C 0 0 0 0 0 0 -3.4459 -1.5770 0.2317 O 0 0 0 0 0 0 -2.5279 -1.8711 -0.8107 C 0 0 0 0 0 0 -9.3198 -0.4377 4.8311 H 0 0 0 0 0 0 -10.4867 0.7869 5.3156 H 0 0 0 0 0 0 -9.6444 0.9311 3.7777 H 0 0 0 0 0 0 -8.6794 3.4556 8.7511 H 0 0 0 0 0 0 -9.3256 5.3594 9.4391 H 0 0 0 0 0 0 -10.0754 6.4938 11.4610 H 0 0 0 0 0 0 -6.1893 5.9027 13.2553 H 0 0 0 0 0 0 -5.4293 4.7416 11.2032 H 0 0 0 0 0 0 -9.9369 7.9053 14.8163 H 0 0 0 0 0 0 -10.0279 8.2058 13.0851 H 0 0 0 0 0 0 -10.5855 6.6556 13.7611 H 0 0 0 0 0 0 -5.0233 2.3284 4.0911 H 0 0 0 0 0 0 -3.4152 3.1422 2.6135 H 0 0 0 0 0 0 -1.7761 2.6901 0.8233 H 0 0 0 0 0 0 -1.7386 0.5241 -0.3281 H 0 0 0 0 0 0 -5.0147 -0.8522 2.1024 H 0 0 0 0 0 0 -2.6593 -1.1984 -1.6592 H 0 0 0 0 0 0 -2.7012 -2.8868 -1.1659 H 0 0 0 0 0 0 -1.4963 -1.8162 -0.4604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01379035 > -2.18417 > 7.88625e-05 > 1 > ZINC01379035-1646 $$$$ ZINC01379036 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.6138 1.0898 4.5969 C 0 0 0 0 0 0 -8.4719 1.7297 5.3274 C 0 0 0 0 0 0 -7.1364 1.7040 4.9835 C 0 0 0 0 0 0 -6.1596 2.5694 6.1541 S 0 0 0 0 0 0 -7.6296 2.9544 7.0419 C 0 0 0 0 0 0 -8.7368 2.4519 6.4981 N 0 0 0 0 0 0 -7.7481 3.7031 8.2291 N 0 0 0 0 0 0 -6.7793 4.3332 8.9105 C 0 0 0 0 0 0 -5.6096 4.4051 8.5371 O 0 0 0 0 0 0 -7.1894 5.0314 10.1497 C 0 0 0 0 0 0 -6.5241 5.9804 10.8830 C 0 0 0 0 0 0 -7.2434 6.4070 12.0394 C 0 0 0 0 0 0 -8.4492 5.7704 12.1809 C 0 0 0 0 0 0 -8.7234 4.6257 10.8946 S 0 0 0 0 0 0 -6.4392 1.0524 3.8512 C 0 0 0 0 0 0 -7.0068 0.1659 3.2172 O 0 0 0 0 0 0 -5.2234 1.5400 3.5455 N 0 0 0 0 0 0 -4.3072 1.1370 2.5346 C 0 0 0 0 0 0 -3.2644 2.0327 2.2204 C 0 0 0 0 0 0 -2.3090 1.6983 1.2435 C 0 0 0 0 0 0 -2.3806 0.4615 0.5760 C 0 0 0 0 0 0 -3.4125 -0.4579 0.8855 C 0 0 0 0 0 0 -4.3649 -0.1104 1.8655 C 0 0 0 0 0 0 -3.5527 -1.6927 0.2897 O 0 0 0 0 0 0 -2.6183 -2.0657 -0.7120 C 0 0 0 0 0 0 -9.5227 0.0035 4.6052 H 0 0 0 0 0 0 -10.5751 1.3439 5.0438 H 0 0 0 0 0 0 -9.6407 1.4073 3.5544 H 0 0 0 0 0 0 -8.6773 3.7571 8.6113 H 0 0 0 0 0 0 -5.5517 6.3733 10.6219 H 0 0 0 0 0 0 -6.8523 7.1528 12.7172 H 0 0 0 0 0 0 -9.1877 5.8968 12.9606 H 0 0 0 0 0 0 -4.9380 2.3228 4.1113 H 0 0 0 0 0 0 -3.1897 2.9874 2.7211 H 0 0 0 0 0 0 -1.5167 2.3927 1.0052 H 0 0 0 0 0 0 -1.6293 0.2401 -0.1664 H 0 0 0 0 0 0 -5.1338 -0.8333 2.0924 H 0 0 0 0 0 0 -2.6452 -1.3779 -1.5582 H 0 0 0 0 0 0 -2.8700 -3.0580 -1.0862 H 0 0 0 0 0 0 -1.6039 -2.1114 -0.3137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01379036 > -0.0172462 > 0.000188477 > 1 > ZINC01379036-1647 $$$$ ZINC01379038 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.8642 -6.8732 0.9688 C 0 0 0 0 0 0 3.5969 -6.2143 0.5138 C 0 0 0 0 0 0 2.4410 -6.8290 0.0799 C 0 0 0 0 0 0 1.2255 -5.6526 -0.3795 S 0 0 0 0 0 0 2.3452 -4.3734 0.0759 C 0 0 0 0 0 0 3.5233 -4.8153 0.5121 N 0 0 0 0 0 0 2.1344 -2.9826 0.0154 N 0 0 0 0 0 0 1.0199 -2.3348 -0.3493 C 0 0 0 0 0 0 -0.0578 -2.8751 -0.5917 O 0 0 0 0 0 0 1.1348 -0.8360 -0.3477 C 0 0 0 0 0 0 0.0182 -0.0485 0.0128 C 0 0 0 0 0 0 0.1022 1.3584 0.0056 C 0 0 0 0 0 0 1.3006 1.9905 -0.3729 C 0 0 0 0 0 0 2.4134 1.2161 -0.7499 C 0 0 0 0 0 0 2.3321 -0.1914 -0.7431 C 0 0 0 0 0 0 1.3821 3.3411 -0.3801 F 0 0 0 0 0 0 2.1104 -8.2627 -0.0869 C 0 0 0 0 0 0 3.0154 -9.0920 -0.1396 O 0 0 0 0 0 0 0.8011 -8.5709 -0.0987 N 0 0 0 0 0 0 0.1649 -9.8345 -0.2481 C 0 0 0 0 0 0 -1.1930 -9.9172 0.1233 C 0 0 0 0 0 0 -1.8953 -11.1286 -0.0120 C 0 0 0 0 0 0 -1.2505 -12.2681 -0.5279 C 0 0 0 0 0 0 0.1093 -12.2031 -0.9190 C 0 0 0 0 0 0 0.8026 -10.9836 -0.7771 C 0 0 0 0 0 0 0.8153 -13.2647 -1.4422 O 0 0 0 0 0 0 0.1498 -14.5109 -1.5824 C 0 0 0 0 0 0 5.3380 -7.4154 0.1501 H 0 0 0 0 0 0 5.5861 -6.1488 1.3463 H 0 0 0 0 0 0 4.6700 -7.5909 1.7660 H 0 0 0 0 0 0 2.9220 -2.4143 0.2757 H 0 0 0 0 0 0 -0.9094 -0.5265 0.2967 H 0 0 0 0 0 0 -0.7526 1.9561 0.2859 H 0 0 0 0 0 0 3.3264 1.7087 -1.0508 H 0 0 0 0 0 0 3.1929 -0.7636 -1.0579 H 0 0 0 0 0 0 0.1882 -7.7845 0.0424 H 0 0 0 0 0 0 -1.7084 -9.0548 0.5210 H 0 0 0 0 0 0 -2.9336 -11.1848 0.2802 H 0 0 0 0 0 0 -1.8221 -13.1790 -0.6178 H 0 0 0 0 0 0 1.8342 -10.9564 -1.0941 H 0 0 0 0 0 0 -0.1919 -14.8911 -0.6188 H 0 0 0 0 0 0 -0.6984 -14.4354 -2.2640 H 0 0 0 0 0 0 0.8420 -15.2429 -1.9983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379038 > -3.91061 > 8.70509e-05 > 1 > ZINC01379038-1648 $$$$ ZINC01379040 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.7182 4.6077 12.9952 C 0 0 0 0 0 0 -6.7248 5.6260 12.4754 C 0 0 0 0 0 0 -6.3497 6.7230 13.2764 C 0 0 0 0 0 0 -5.4190 7.6623 12.7940 C 0 0 0 0 0 0 -4.8675 7.5140 11.5064 C 0 0 0 0 0 0 -5.2528 6.4270 10.6857 C 0 0 0 0 0 0 -6.1733 5.4800 11.1857 C 0 0 0 0 0 0 -4.6694 6.2441 9.3137 C 0 0 0 0 0 0 -4.4858 5.1167 8.8569 O 0 0 0 0 0 0 -4.4496 7.3840 8.6449 N 0 0 0 0 0 0 -3.8992 7.5418 7.3587 C 0 0 0 0 0 0 -3.7014 8.7774 6.9024 N 0 0 0 0 0 0 -3.1503 8.7853 5.6145 C 0 0 0 0 0 0 -2.9169 7.5248 5.1051 C 0 0 0 0 0 0 -3.4188 6.2786 6.2313 S 0 0 0 0 0 0 -2.3697 7.0943 3.7979 C 0 0 0 0 0 0 -2.3252 7.8934 2.8656 O 0 0 0 0 0 0 -1.8835 5.8412 3.7424 N 0 0 0 0 0 0 -1.3052 5.1358 2.6508 C 0 0 0 0 0 0 -0.5728 3.9701 2.9562 C 0 0 0 0 0 0 0.0146 3.2091 1.9292 C 0 0 0 0 0 0 -0.1307 3.6001 0.5852 C 0 0 0 0 0 0 -0.8730 4.7604 0.2557 C 0 0 0 0 0 0 -1.4557 5.5156 1.2942 C 0 0 0 0 0 0 -1.0744 5.2104 -1.0312 O 0 0 0 0 0 0 -0.4876 4.4804 -2.0982 C 0 0 0 0 0 0 -2.8785 10.1017 4.9510 C 0 0 0 0 0 0 -8.7320 4.8938 12.7145 H 0 0 0 0 0 0 -7.5131 3.6193 12.5825 H 0 0 0 0 0 0 -7.6695 4.5339 14.0820 H 0 0 0 0 0 0 -6.7673 6.8440 14.2657 H 0 0 0 0 0 0 -5.1235 8.4944 13.4168 H 0 0 0 0 0 0 -4.1394 8.2357 11.1654 H 0 0 0 0 0 0 -6.4563 4.6372 10.5696 H 0 0 0 0 0 0 -4.6980 8.2349 9.1194 H 0 0 0 0 0 0 -1.9196 5.3437 4.6172 H 0 0 0 0 0 0 -0.4491 3.6506 3.9810 H 0 0 0 0 0 0 0.5786 2.3206 2.1725 H 0 0 0 0 0 0 0.3333 2.9905 -0.1748 H 0 0 0 0 0 0 -2.0272 6.3882 1.0163 H 0 0 0 0 0 0 -0.7313 4.9665 -3.0427 H 0 0 0 0 0 0 -0.8734 3.4611 -2.1432 H 0 0 0 0 0 0 0.5995 4.4534 -2.0124 H 0 0 0 0 0 0 -3.5002 10.2277 4.0643 H 0 0 0 0 0 0 -3.0794 10.9414 5.6166 H 0 0 0 0 0 0 -1.8383 10.1745 4.6333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01379040 > -4.8315 > 0.000112255 > 1 > ZINC01379040-1649 $$$$ ZINC01379041 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3055 -4.1242 1.0791 C 0 0 0 0 0 0 -2.3652 -2.7013 0.6110 C 0 0 0 0 0 0 -3.4751 -2.0069 0.1770 C 0 0 0 0 0 0 -3.0593 -0.3724 -0.3007 S 0 0 0 0 0 0 -1.3904 -0.7056 0.1481 C 0 0 0 0 0 0 -1.1872 -1.9433 0.5951 N 0 0 0 0 0 0 -0.2876 0.1667 0.0726 N 0 0 0 0 0 0 -0.2816 1.4537 -0.3003 C 0 0 0 0 0 0 -1.2879 2.1190 -0.5386 O 0 0 0 0 0 0 1.0738 2.0988 -0.3141 C 0 0 0 0 0 0 1.2062 3.4608 0.0379 C 0 0 0 0 0 0 2.4688 4.0857 0.0149 C 0 0 0 0 0 0 3.6081 3.3541 -0.3711 C 0 0 0 0 0 0 3.4829 2.0019 -0.7408 C 0 0 0 0 0 0 2.2218 1.3766 -0.7173 C 0 0 0 0 0 0 4.8747 1.1079 -1.2265 Cl 0 0 0 0 0 0 -4.8849 -2.4325 0.0232 C 0 0 0 0 0 0 -5.1569 -3.6302 -0.0131 O 0 0 0 0 0 0 -5.8018 -1.4484 0.0039 N 0 0 0 0 0 0 -7.2154 -1.5241 -0.1369 C 0 0 0 0 0 0 -7.9584 -0.3814 0.2245 C 0 0 0 0 0 0 -9.3593 -0.3737 0.0967 C 0 0 0 0 0 0 -10.0320 -1.5048 -0.4018 C 0 0 0 0 0 0 -9.3036 -2.6582 -0.7826 C 0 0 0 0 0 0 -7.9000 -2.6541 -0.6484 C 0 0 0 0 0 0 -9.8782 -3.8039 -1.2887 O 0 0 0 0 0 0 -11.2912 -3.8455 -1.4208 C 0 0 0 0 0 0 -2.5470 -4.8123 0.2686 H 0 0 0 0 0 0 -1.3157 -4.3881 1.4520 H 0 0 0 0 0 0 -3.0193 -4.3039 1.8832 H 0 0 0 0 0 0 0.5980 -0.2352 0.3282 H 0 0 0 0 0 0 0.3324 4.0297 0.3272 H 0 0 0 0 0 0 2.5620 5.1267 0.2892 H 0 0 0 0 0 0 4.5775 3.8304 -0.3920 H 0 0 0 0 0 0 2.1499 0.3437 -1.0255 H 0 0 0 0 0 0 -5.4219 -0.5247 0.1313 H 0 0 0 0 0 0 -7.4628 0.4985 0.6087 H 0 0 0 0 0 0 -9.9214 0.5038 0.3812 H 0 0 0 0 0 0 -11.1070 -1.4610 -0.4864 H 0 0 0 0 0 0 -7.3666 -3.5403 -0.9575 H 0 0 0 0 0 0 -11.5859 -4.8146 -1.8233 H 0 0 0 0 0 0 -11.7856 -3.7254 -0.4559 H 0 0 0 0 0 0 -11.6498 -3.0798 -2.1100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379041 > -9.81518 > 6.01693e-05 > 1 > ZINC01379041-1650 $$$$ ZINC01379042 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8367 1.0363 10.5912 C 0 0 0 0 0 0 -0.4446 1.5273 9.9878 C 0 0 0 0 0 0 -0.8093 1.5000 8.6580 C 0 0 0 0 0 0 -2.4161 2.1591 8.4225 S 0 0 0 0 0 0 -2.5014 2.4711 10.1525 C 0 0 0 0 0 0 -1.4163 2.0910 10.8250 N 0 0 0 0 0 0 -3.5628 3.0532 10.8720 N 0 0 0 0 0 0 -4.7253 3.5192 10.3924 C 0 0 0 0 0 0 -5.0365 3.5297 9.2029 O 0 0 0 0 0 0 -5.6494 4.0638 11.4428 C 0 0 0 0 0 0 -5.8936 3.3216 12.6233 C 0 0 0 0 0 0 -6.7737 3.8121 13.6079 C 0 0 0 0 0 0 -7.4215 5.0471 13.4189 C 0 0 0 0 0 0 -7.1892 5.7883 12.2448 C 0 0 0 0 0 0 -6.3100 5.3023 11.2574 C 0 0 0 0 0 0 -6.0933 6.0539 10.1515 F 0 0 0 0 0 0 -0.0961 0.9824 7.4684 C 0 0 0 0 0 0 0.8174 0.1736 7.6132 O 0 0 0 0 0 0 -0.4861 1.4813 6.2816 N 0 0 0 0 0 0 -0.0137 1.1889 4.9722 C 0 0 0 0 0 0 -0.8537 1.5371 3.8944 C 0 0 0 0 0 0 -0.4479 1.2957 2.5693 C 0 0 0 0 0 0 0.8054 0.7120 2.3068 C 0 0 0 0 0 0 1.6699 0.3671 3.3744 C 0 0 0 0 0 0 1.2511 0.6126 4.6982 C 0 0 0 0 0 0 2.9162 -0.1973 3.2091 O 0 0 0 0 0 0 3.3577 -0.4769 1.8890 C 0 0 0 0 0 0 1.7000 1.4885 10.1027 H 0 0 0 0 0 0 0.9005 1.2688 11.6543 H 0 0 0 0 0 0 0.9299 -0.0446 10.4834 H 0 0 0 0 0 0 -3.4165 3.1383 11.8633 H 0 0 0 0 0 0 -5.4206 2.3615 12.7738 H 0 0 0 0 0 0 -6.9585 3.2378 14.5051 H 0 0 0 0 0 0 -8.0990 5.4254 14.1709 H 0 0 0 0 0 0 -7.6838 6.7368 12.0951 H 0 0 0 0 0 0 -1.2742 2.1060 6.3347 H 0 0 0 0 0 0 -1.8201 1.9864 4.0728 H 0 0 0 0 0 0 -1.1003 1.5597 1.7499 H 0 0 0 0 0 0 1.0821 0.5432 1.2775 H 0 0 0 0 0 0 1.9329 0.3530 5.4937 H 0 0 0 0 0 0 3.4343 0.4335 1.2932 H 0 0 0 0 0 0 2.6946 -1.1836 1.3881 H 0 0 0 0 0 0 4.3490 -0.9280 1.9298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379042 > 2.75036 > 0.000106608 > 1 > ZINC01379042-1651 $$$$ ZINC01379043 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3028 -4.1277 1.0643 C 0 0 0 0 0 0 -2.3637 -2.7036 0.5999 C 0 0 0 0 0 0 -3.4748 -2.0081 0.1706 C 0 0 0 0 0 0 -3.0604 -0.3724 -0.3041 S 0 0 0 0 0 0 -1.3903 -0.7066 0.1395 C 0 0 0 0 0 0 -1.1858 -1.9455 0.5829 N 0 0 0 0 0 0 -0.2878 0.1661 0.0635 N 0 0 0 0 0 0 -0.2830 1.4541 -0.3056 C 0 0 0 0 0 0 -1.2901 2.1197 -0.5397 O 0 0 0 0 0 0 1.0718 2.1001 -0.3207 C 0 0 0 0 0 0 1.2042 3.4618 0.0330 C 0 0 0 0 0 0 2.4667 4.0871 0.0085 C 0 0 0 0 0 0 3.6054 3.3560 -0.3807 C 0 0 0 0 0 0 3.4797 2.0047 -0.7518 C 0 0 0 0 0 0 2.2195 1.3789 -0.7269 C 0 0 0 0 0 0 4.5714 1.3038 -1.1356 F 0 0 0 0 0 0 -4.8850 -2.4335 0.0194 C 0 0 0 0 0 0 -5.1570 -3.6311 -0.0192 O 0 0 0 0 0 0 -5.8020 -1.4494 0.0049 N 0 0 0 0 0 0 -7.2159 -1.5249 -0.1325 C 0 0 0 0 0 0 -7.9581 -0.3830 0.2336 C 0 0 0 0 0 0 -9.3593 -0.3751 0.1095 C 0 0 0 0 0 0 -10.0333 -1.5051 -0.3899 C 0 0 0 0 0 0 -9.3057 -2.6575 -0.7755 C 0 0 0 0 0 0 -7.9018 -2.6536 -0.6449 C 0 0 0 0 0 0 -9.8817 -3.8020 -1.2828 O 0 0 0 0 0 0 -11.2950 -3.8434 -1.4114 C 0 0 0 0 0 0 -2.5463 -4.8137 0.2527 H 0 0 0 0 0 0 -1.3119 -4.3924 1.4339 H 0 0 0 0 0 0 -3.0144 -4.3095 1.8698 H 0 0 0 0 0 0 0.5986 -0.2365 0.3153 H 0 0 0 0 0 0 0.3307 4.0299 0.3247 H 0 0 0 0 0 0 2.5605 5.1277 0.2839 H 0 0 0 0 0 0 4.5758 3.8296 -0.4038 H 0 0 0 0 0 0 2.1507 0.3466 -1.0366 H 0 0 0 0 0 0 -5.4218 -0.5260 0.1336 H 0 0 0 0 0 0 -7.4615 0.4960 0.6187 H 0 0 0 0 0 0 -9.9206 0.5017 0.3975 H 0 0 0 0 0 0 -11.1084 -1.4611 -0.4716 H 0 0 0 0 0 0 -7.3692 -3.5390 -0.9575 H 0 0 0 0 0 0 -11.6554 -3.0760 -2.0977 H 0 0 0 0 0 0 -11.5907 -4.8115 -1.8154 H 0 0 0 0 0 0 -11.7869 -3.7256 -0.4449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01379043 > -10.8371 > 0.000103593 > 1 > ZINC01379043-1652 $$$$ ZINC01379044 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8438 10.3032 5.8813 C 0 0 0 0 0 0 -4.2551 8.9326 6.0300 C 0 0 0 0 0 0 -4.3027 8.1154 7.1400 C 0 0 0 0 0 0 -3.4494 6.6098 6.8617 S 0 0 0 0 0 0 -3.0964 7.1553 5.2260 C 0 0 0 0 0 0 -3.5701 8.3682 4.9462 N 0 0 0 0 0 0 -2.3801 6.4699 4.2263 N 0 0 0 0 0 0 -1.8589 5.2372 4.2857 C 0 0 0 0 0 0 -2.0204 4.4522 5.2184 O 0 0 0 0 0 0 -1.1148 4.8143 3.0526 C 0 0 0 0 0 0 -0.3209 5.7313 2.3260 C 0 0 0 0 0 0 0.3777 5.3068 1.1801 C 0 0 0 0 0 0 0.2970 3.9666 0.7564 C 0 0 0 0 0 0 -0.4803 3.0317 1.4835 C 0 0 0 0 0 0 -1.1738 3.4691 2.6290 C 0 0 0 0 0 0 -0.6106 1.7024 1.1469 O 0 0 0 0 0 0 0.0964 1.2255 0.0117 C 0 0 0 0 0 0 -4.9017 8.3309 8.4769 C 0 0 0 0 0 0 -5.1768 9.4714 8.8421 O 0 0 0 0 0 0 -5.1740 7.2227 9.1890 N 0 0 0 0 0 0 -5.7345 7.0907 10.4899 C 0 0 0 0 0 0 -6.2247 5.8187 10.8511 C 0 0 0 0 0 0 -6.7780 5.6051 12.1266 C 0 0 0 0 0 0 -6.8397 6.6582 13.0581 C 0 0 0 0 0 0 -6.3414 7.9402 12.7201 C 0 0 0 0 0 0 -5.7905 8.1420 11.4379 C 0 0 0 0 0 0 -6.3523 9.0235 13.5718 O 0 0 0 0 0 0 -6.9146 8.8566 14.8647 C 0 0 0 0 0 0 -4.3572 11.0119 6.5519 H 0 0 0 0 0 0 -4.7367 10.6833 4.8652 H 0 0 0 0 0 0 -5.9068 10.3028 6.1226 H 0 0 0 0 0 0 -2.2460 6.9725 3.3659 H 0 0 0 0 0 0 -0.2280 6.7598 2.6450 H 0 0 0 0 0 0 0.9838 6.0091 0.6260 H 0 0 0 0 0 0 0.8472 3.6788 -0.1262 H 0 0 0 0 0 0 -1.7627 2.7572 3.1908 H 0 0 0 0 0 0 -0.1008 0.1609 -0.1133 H 0 0 0 0 0 0 1.1735 1.3491 0.1319 H 0 0 0 0 0 0 -0.2270 1.7297 -0.8999 H 0 0 0 0 0 0 -4.9657 6.3612 8.7110 H 0 0 0 0 0 0 -6.1867 4.9956 10.1521 H 0 0 0 0 0 0 -7.1562 4.6290 12.3930 H 0 0 0 0 0 0 -7.2702 6.4557 14.0267 H 0 0 0 0 0 0 -5.4060 9.1244 11.2092 H 0 0 0 0 0 0 -7.9669 8.5749 14.8086 H 0 0 0 0 0 0 -6.3693 8.1094 15.4429 H 0 0 0 0 0 0 -6.8549 9.8002 15.4069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01379044 > -6.37239 > 0.000102856 > 1 > ZINC01379044-1653 $$$$ ZINC01379047 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.3677 -5.6751 0.1734 C 0 0 0 0 0 0 5.2431 -4.4592 0.1215 C 0 0 0 0 0 0 4.8463 -3.1445 -0.0084 C 0 0 0 0 0 0 6.2252 -2.0627 -0.0493 S 0 0 0 0 0 0 7.2796 -3.4590 0.1408 C 0 0 0 0 0 0 6.6316 -4.6200 0.2147 N 0 0 0 0 0 0 8.6854 -3.4730 0.2202 N 0 0 0 0 0 0 9.5199 -2.4249 0.2303 C 0 0 0 0 0 0 9.1768 -1.2530 0.0865 O 0 0 0 0 0 0 10.9755 -2.7810 0.3475 C 0 0 0 0 0 0 11.4031 -3.8675 1.1487 C 0 0 0 0 0 0 12.7747 -4.1742 1.2579 C 0 0 0 0 0 0 13.7299 -3.3952 0.5781 C 0 0 0 0 0 0 13.3143 -2.3040 -0.2073 C 0 0 0 0 0 0 11.9437 -1.9955 -0.3172 C 0 0 0 0 0 0 15.4066 -3.7737 0.7140 Cl 0 0 0 0 0 0 3.4977 -2.5496 -0.1522 C 0 0 0 0 0 0 2.5509 -3.2626 -0.4758 O 0 0 0 0 0 0 3.3887 -1.2448 0.1569 N 0 0 0 0 0 0 2.2510 -0.3919 0.1171 C 0 0 0 0 0 0 2.3412 0.8309 0.8159 C 0 0 0 0 0 0 1.2672 1.7408 0.8079 C 0 0 0 0 0 0 0.0925 1.4466 0.0928 C 0 0 0 0 0 0 -0.0146 0.2160 -0.6048 C 0 0 0 0 0 0 1.0665 -0.6869 -0.6022 C 0 0 0 0 0 0 -1.1560 -0.1127 -1.3007 O 0 0 0 0 0 0 -2.2975 0.6650 -0.9590 C 0 0 0 0 0 0 -1.9104 2.1515 -0.9217 C 0 0 0 0 0 0 -0.9332 2.3639 0.0913 O 0 0 0 0 0 0 3.8399 -5.8168 -0.7700 H 0 0 0 0 0 0 4.9417 -6.5809 0.3694 H 0 0 0 0 0 0 3.6159 -5.5852 0.9576 H 0 0 0 0 0 0 9.1050 -4.3841 0.2877 H 0 0 0 0 0 0 10.6910 -4.4667 1.6976 H 0 0 0 0 0 0 13.0990 -5.0039 1.8692 H 0 0 0 0 0 0 14.0484 -1.7012 -0.7220 H 0 0 0 0 0 0 11.6329 -1.1501 -0.9160 H 0 0 0 0 0 0 4.2425 -0.8239 0.4856 H 0 0 0 0 0 0 3.2343 1.0847 1.3681 H 0 0 0 0 0 0 1.3453 2.6748 1.3442 H 0 0 0 0 0 0 0.9578 -1.6023 -1.1635 H 0 0 0 0 0 0 -3.0770 0.4930 -1.7012 H 0 0 0 0 0 0 -2.6915 0.3417 0.0056 H 0 0 0 0 0 0 -1.5192 2.4745 -1.8876 H 0 0 0 0 0 0 -2.7837 2.7665 -0.7044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379047 > -0.939364 > 0.000102825 > 1 > ZINC01379047-1654 $$$$ ZINC01379048 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.4373 -5.5714 -0.5777 C 0 0 0 0 0 0 5.2880 -4.3851 -0.2371 C 0 0 0 0 0 0 4.8666 -3.0963 0.0155 C 0 0 0 0 0 0 6.2168 -2.0463 0.3983 S 0 0 0 0 0 0 7.2991 -3.4143 0.1641 C 0 0 0 0 0 0 6.6771 -4.5475 -0.1567 N 0 0 0 0 0 0 8.7023 -3.4325 0.2812 N 0 0 0 0 0 0 9.5169 -2.4086 0.5729 C 0 0 0 0 0 0 9.1453 -1.2572 0.7909 O 0 0 0 0 0 0 10.9715 -2.7796 0.6241 C 0 0 0 0 0 0 11.3760 -3.8700 1.4310 C 0 0 0 0 0 0 12.7332 -4.2342 1.5207 C 0 0 0 0 0 0 13.7024 -3.5085 0.8054 C 0 0 0 0 0 0 13.3118 -2.4211 0.0018 C 0 0 0 0 0 0 11.9554 -2.0499 -0.0945 C 0 0 0 0 0 0 11.5528 -0.7294 -1.1381 Cl 0 0 0 0 0 0 3.5074 -2.5108 0.0509 C 0 0 0 0 0 0 2.5329 -3.2471 0.1852 O 0 0 0 0 0 0 3.4328 -1.1775 -0.1121 N 0 0 0 0 0 0 2.2952 -0.3238 -0.1206 C 0 0 0 0 0 0 2.5256 1.0533 0.0848 C 0 0 0 0 0 0 1.4559 1.9681 0.0687 C 0 0 0 0 0 0 0.1428 1.5213 -0.1638 C 0 0 0 0 0 0 -0.1030 0.1381 -0.3613 C 0 0 0 0 0 0 0.9717 -0.7722 -0.3543 C 0 0 0 0 0 0 -1.3775 -0.3367 -0.5742 O 0 0 0 0 0 0 -2.4112 0.5710 -0.2109 C 0 0 0 0 0 0 -2.0872 1.9646 -0.7709 C 0 0 0 0 0 0 -0.8790 2.4425 -0.1894 O 0 0 0 0 0 0 3.7975 -5.3632 -1.4354 H 0 0 0 0 0 0 5.0398 -6.4468 -0.8209 H 0 0 0 0 0 0 3.7882 -5.8388 0.2565 H 0 0 0 0 0 0 9.1390 -4.3211 0.1041 H 0 0 0 0 0 0 10.6457 -4.4247 2.0034 H 0 0 0 0 0 0 13.0322 -5.0652 2.1444 H 0 0 0 0 0 0 14.7454 -3.7828 0.8731 H 0 0 0 0 0 0 14.0565 -1.8664 -0.5503 H 0 0 0 0 0 0 4.3273 -0.7185 -0.1731 H 0 0 0 0 0 0 3.5252 1.4239 0.2600 H 0 0 0 0 0 0 1.6415 3.0202 0.2261 H 0 0 0 0 0 0 0.7495 -1.8133 -0.5316 H 0 0 0 0 0 0 -3.3569 0.2090 -0.6143 H 0 0 0 0 0 0 -2.5129 0.6024 0.8749 H 0 0 0 0 0 0 -1.9884 1.9327 -1.8569 H 0 0 0 0 0 0 -2.8909 2.6637 -0.5396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379048 > 5.76613 > 8.92117e-05 > 1 > ZINC01379048-1655 $$$$ ZINC01379058 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.3663 -5.6753 0.1732 C 0 0 0 0 0 0 5.2419 -4.4596 0.1210 C 0 0 0 0 0 0 4.8453 -3.1449 -0.0090 C 0 0 0 0 0 0 6.2243 -2.0632 -0.0501 S 0 0 0 0 0 0 7.2785 -3.4597 0.1400 C 0 0 0 0 0 0 6.6304 -4.6206 0.2140 N 0 0 0 0 0 0 8.6843 -3.4739 0.2192 N 0 0 0 0 0 0 9.5190 -2.4259 0.2291 C 0 0 0 0 0 0 9.1761 -1.2540 0.0852 O 0 0 0 0 0 0 10.9746 -2.7821 0.3462 C 0 0 0 0 0 0 11.4025 -3.8689 1.1470 C 0 0 0 0 0 0 12.7743 -4.1754 1.2558 C 0 0 0 0 0 0 13.7291 -3.3963 0.5766 C 0 0 0 0 0 0 13.3138 -2.3051 -0.2082 C 0 0 0 0 0 0 11.9431 -1.9962 -0.3183 C 0 0 0 0 0 0 15.0448 -3.6934 0.6831 F 0 0 0 0 0 0 3.4968 -2.5497 -0.1526 C 0 0 0 0 0 0 2.5498 -3.2626 -0.4760 O 0 0 0 0 0 0 3.3880 -1.2449 0.1564 N 0 0 0 0 0 0 2.2503 -0.3918 0.1167 C 0 0 0 0 0 0 2.3408 0.8310 0.8154 C 0 0 0 0 0 0 1.2669 1.7410 0.8074 C 0 0 0 0 0 0 0.0921 1.4469 0.0925 C 0 0 0 0 0 0 -0.0152 0.2163 -0.6051 C 0 0 0 0 0 0 1.0657 -0.6867 -0.6025 C 0 0 0 0 0 0 -1.1567 -0.1123 -1.3008 O 0 0 0 0 0 0 -2.2980 0.6657 -0.9590 C 0 0 0 0 0 0 -1.9107 2.1520 -0.9218 C 0 0 0 0 0 0 -0.9334 2.3643 0.0911 O 0 0 0 0 0 0 3.8384 -5.8170 -0.7701 H 0 0 0 0 0 0 4.9402 -6.5813 0.3692 H 0 0 0 0 0 0 3.6146 -5.5853 0.9575 H 0 0 0 0 0 0 9.1038 -4.3851 0.2868 H 0 0 0 0 0 0 10.6906 -4.4686 1.6957 H 0 0 0 0 0 0 13.1017 -5.0045 1.8658 H 0 0 0 0 0 0 14.0500 -1.7041 -0.7214 H 0 0 0 0 0 0 11.6326 -1.1506 -0.9167 H 0 0 0 0 0 0 4.2419 -0.8241 0.4850 H 0 0 0 0 0 0 3.2340 1.0846 1.3675 H 0 0 0 0 0 0 1.3452 2.6751 1.3438 H 0 0 0 0 0 0 0.9569 -1.6021 -1.1637 H 0 0 0 0 0 0 -3.0777 0.4937 -1.7011 H 0 0 0 0 0 0 -2.6921 0.3425 0.0057 H 0 0 0 0 0 0 -1.5196 2.4750 -1.8877 H 0 0 0 0 0 0 -2.7839 2.7672 -0.7045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379058 > -1.14119 > 0.00011829 > 1 > ZINC01379058-1656 $$$$ ZINC01379061 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.4223 -5.5859 -0.5174 C 0 0 0 0 0 0 5.2788 -4.3967 -0.2025 C 0 0 0 0 0 0 4.8631 -3.1027 0.0316 C 0 0 0 0 0 0 6.2190 -2.0506 0.3877 S 0 0 0 0 0 0 7.2957 -3.4254 0.1679 C 0 0 0 0 0 0 6.6680 -4.5621 -0.1290 N 0 0 0 0 0 0 8.6995 -3.4467 0.2768 N 0 0 0 0 0 0 9.5206 -2.4204 0.5441 C 0 0 0 0 0 0 9.1546 -1.2592 0.7153 O 0 0 0 0 0 0 10.9731 -2.7951 0.6054 C 0 0 0 0 0 0 11.3804 -3.9268 1.3520 C 0 0 0 0 0 0 12.7423 -4.2780 1.4338 C 0 0 0 0 0 0 13.7098 -3.4979 0.7737 C 0 0 0 0 0 0 13.3138 -2.3671 0.0345 C 0 0 0 0 0 0 11.9534 -2.0119 -0.0504 C 0 0 0 0 0 0 11.6076 -0.9309 -0.7899 F 0 0 0 0 0 0 3.5059 -2.5125 0.0667 C 0 0 0 0 0 0 2.5302 -3.2433 0.2199 O 0 0 0 0 0 0 3.4342 -1.1818 -0.1180 N 0 0 0 0 0 0 2.2991 -0.3247 -0.1326 C 0 0 0 0 0 0 2.5351 1.0548 0.0482 C 0 0 0 0 0 0 1.4681 1.9726 0.0244 C 0 0 0 0 0 0 0.1520 1.5260 -0.1913 C 0 0 0 0 0 0 -0.0993 0.1405 -0.3641 C 0 0 0 0 0 0 0.9727 -0.7729 -0.3495 C 0 0 0 0 0 0 -1.3768 -0.3338 -0.5600 O 0 0 0 0 0 0 -2.4051 0.5832 -0.2046 C 0 0 0 0 0 0 -2.0809 1.9662 -0.7900 C 0 0 0 0 0 0 -0.8672 2.4499 -0.2250 O 0 0 0 0 0 0 3.7770 -5.3900 -1.3738 H 0 0 0 0 0 0 5.0204 -6.4671 -0.7503 H 0 0 0 0 0 0 3.7784 -5.8374 0.3257 H 0 0 0 0 0 0 9.1311 -4.3413 0.1196 H 0 0 0 0 0 0 10.6520 -4.5239 1.8822 H 0 0 0 0 0 0 13.0463 -5.1413 2.0093 H 0 0 0 0 0 0 14.7556 -3.7627 0.8362 H 0 0 0 0 0 0 14.0525 -1.7652 -0.4740 H 0 0 0 0 0 0 4.3296 -0.7267 -0.1928 H 0 0 0 0 0 0 3.5370 1.4252 0.2102 H 0 0 0 0 0 0 1.6580 3.0266 0.1630 H 0 0 0 0 0 0 0.7460 -1.8160 -0.5079 H 0 0 0 0 0 0 -3.3548 0.2174 -0.5952 H 0 0 0 0 0 0 -2.4989 0.6329 0.8812 H 0 0 0 0 0 0 -1.9899 1.9160 -1.8760 H 0 0 0 0 0 0 -2.8809 2.6715 -0.5647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379061 > 5.47861 > 0.000114639 > 1 > ZINC01379061-1657 $$$$ ZINC01379062 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.3681 -5.6772 0.1581 C 0 0 0 0 0 0 5.2438 -4.4615 0.1083 C 0 0 0 0 0 0 4.8474 -3.1465 -0.0193 C 0 0 0 0 0 0 6.2264 -2.0649 -0.0583 S 0 0 0 0 0 0 7.2806 -3.4618 0.1296 C 0 0 0 0 0 0 6.6322 -4.6227 0.2015 N 0 0 0 0 0 0 8.6864 -3.4765 0.2095 N 0 0 0 0 0 0 9.5214 -2.4285 0.2142 C 0 0 0 0 0 0 9.1781 -1.2573 0.0652 O 0 0 0 0 0 0 10.9754 -2.7817 0.3317 C 0 0 0 0 0 0 11.9436 -1.9998 -0.3376 C 0 0 0 0 0 0 13.3139 -2.3082 -0.2246 C 0 0 0 0 0 0 13.7261 -3.3962 0.5686 C 0 0 0 0 0 0 12.7699 -4.1688 1.2529 C 0 0 0 0 0 0 11.4011 -3.8624 1.1399 C 0 0 0 0 0 0 13.1652 -5.2081 2.0236 F 0 0 0 0 0 0 3.4992 -2.5509 -0.1627 C 0 0 0 0 0 0 2.5538 -3.2611 -0.4961 O 0 0 0 0 0 0 3.3888 -1.2491 0.1584 N 0 0 0 0 0 0 2.2511 -0.3961 0.1222 C 0 0 0 0 0 0 2.3377 0.8195 0.8339 C 0 0 0 0 0 0 1.2635 1.7292 0.8301 C 0 0 0 0 0 0 0.0922 1.4419 0.1067 C 0 0 0 0 0 0 -0.0113 0.2185 -0.6040 C 0 0 0 0 0 0 1.0700 -0.6841 -0.6056 C 0 0 0 0 0 0 -1.1494 -0.1034 -1.3084 O 0 0 0 0 0 0 -2.2927 0.6704 -0.9638 C 0 0 0 0 0 0 -1.9064 2.1565 -0.9096 C 0 0 0 0 0 0 -0.9338 2.3589 0.1098 O 0 0 0 0 0 0 3.8418 -5.8183 -0.7862 H 0 0 0 0 0 0 4.9417 -6.5833 0.3545 H 0 0 0 0 0 0 3.6151 -5.5878 0.9412 H 0 0 0 0 0 0 9.1040 -4.3884 0.2814 H 0 0 0 0 0 0 11.6321 -1.1578 -0.9416 H 0 0 0 0 0 0 14.0481 -1.7081 -0.7427 H 0 0 0 0 0 0 14.7749 -3.6368 0.6612 H 0 0 0 0 0 0 10.6921 -4.4606 1.6929 H 0 0 0 0 0 0 4.2412 -0.8314 0.4948 H 0 0 0 0 0 0 3.2282 1.0677 1.3928 H 0 0 0 0 0 0 1.3388 2.6576 1.3764 H 0 0 0 0 0 0 0.9643 -1.5937 -1.1766 H 0 0 0 0 0 0 -3.0689 0.5057 -1.7112 H 0 0 0 0 0 0 -2.6909 0.3371 -0.0043 H 0 0 0 0 0 0 -1.5110 2.4896 -1.8704 H 0 0 0 0 0 0 -2.7809 2.7690 -0.6899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01379062 > -8.09548 > 5.91584e-05 > 1 > ZINC01379062-1658 $$$$ ZINC01379066 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1507 3.1424 0.0088 C 0 0 0 0 0 0 3.6937 2.7316 -0.0456 C 0 0 0 0 0 0 2.6980 3.5909 0.4606 C 0 0 0 0 0 0 1.3430 3.2101 0.4089 C 0 0 0 0 0 0 0.9687 1.9627 -0.1359 C 0 0 0 0 0 0 1.9715 1.1109 -0.6575 C 0 0 0 0 0 0 3.3269 1.4919 -0.6067 C 0 0 0 0 0 0 -0.4828 1.5786 -0.1885 C 0 0 0 0 0 0 -1.3464 2.4385 -0.3489 O 0 0 0 0 0 0 -0.7097 0.2762 0.0432 N 0 0 0 0 0 0 -1.9295 -0.4389 0.0376 C 0 0 0 0 0 0 -3.1050 0.0654 -0.3413 N 0 0 0 0 0 0 -4.1446 -0.8654 -0.2503 C 0 0 0 0 0 0 -3.7299 -2.1087 0.1758 C 0 0 0 0 0 0 -2.0095 -2.1260 0.5116 S 0 0 0 0 0 0 -4.4931 -3.3516 0.4199 C 0 0 0 0 0 0 -5.7081 -3.3202 0.5976 O 0 0 0 0 0 0 -3.8103 -4.5004 0.3855 N 0 0 0 0 0 0 -4.4058 -5.8114 0.5793 C 0 0 0 0 0 0 -3.4007 -6.9159 0.3110 C 0 0 0 0 0 0 -2.7104 -6.9627 -0.9197 C 0 0 0 0 0 0 -1.7726 -7.9839 -1.1678 C 0 0 0 0 0 0 -1.5213 -8.9627 -0.1871 C 0 0 0 0 0 0 -2.2097 -8.9213 1.0407 C 0 0 0 0 0 0 -3.1483 -7.9007 1.2893 C 0 0 0 0 0 0 -5.5343 -0.4385 -0.6140 C 0 0 0 0 0 0 5.5972 2.8217 0.9502 H 0 0 0 0 0 0 5.7140 2.6942 -0.8102 H 0 0 0 0 0 0 5.2520 4.2254 -0.0683 H 0 0 0 0 0 0 2.9660 4.5475 0.8861 H 0 0 0 0 0 0 0.5833 3.8788 0.7906 H 0 0 0 0 0 0 1.7124 0.1678 -1.1159 H 0 0 0 0 0 0 4.0834 0.8328 -1.0083 H 0 0 0 0 0 0 0.1125 -0.2590 0.2612 H 0 0 0 0 0 0 -2.8171 -4.4648 0.2239 H 0 0 0 0 0 0 -4.7949 -5.8839 1.5964 H 0 0 0 0 0 0 -5.2554 -5.9370 -0.0947 H 0 0 0 0 0 0 -2.9043 -6.2199 -1.6805 H 0 0 0 0 0 0 -1.2486 -8.0194 -2.1122 H 0 0 0 0 0 0 -0.8034 -9.7475 -0.3778 H 0 0 0 0 0 0 -2.0187 -9.6741 1.7920 H 0 0 0 0 0 0 -3.6710 -7.8783 2.2349 H 0 0 0 0 0 0 -6.1958 -0.4831 0.2513 H 0 0 0 0 0 0 -5.5564 0.5838 -0.9928 H 0 0 0 0 0 0 -5.9561 -1.0847 -1.3837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01379066 > -15.6847 > 5.82063e-05 > 1 > ZINC01379066-1659 $$$$ ZINC01379073 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.1169 3.7475 0.4916 C 0 0 0 0 0 0 2.7418 4.2495 0.1716 C 0 0 0 0 0 0 1.6471 3.5118 -0.2241 C 0 0 0 0 0 0 0.2579 4.5399 -0.5161 S 0 0 0 0 0 0 1.2248 5.9289 -0.0545 C 0 0 0 0 0 0 2.4801 5.6191 0.2745 N 0 0 0 0 0 0 0.6858 7.2374 -0.0518 N 0 0 0 0 0 0 1.2510 8.3980 0.3229 C 0 0 0 0 0 0 2.4122 8.5245 0.7052 O 0 0 0 0 0 0 0.4004 9.6045 0.2033 C 0 0 0 0 0 0 0.7538 10.9294 0.2194 C 0 0 0 0 0 0 -0.3599 11.8128 0.0941 C 0 0 0 0 0 0 -1.5559 11.1504 -0.0075 C 0 0 0 0 0 0 -1.3369 9.4217 0.0549 S 0 0 0 0 0 0 1.4948 2.0620 -0.4699 C 0 0 0 0 0 0 2.4728 1.3554 -0.7005 O 0 0 0 0 0 0 0.2604 1.5577 -0.3760 N 0 0 0 0 0 0 -0.0653 0.1538 -0.5600 C 0 0 0 0 0 0 -1.5195 -0.1224 -0.2256 C 0 0 0 0 0 0 -2.0468 0.2685 1.0245 C 0 0 0 0 0 0 -3.3978 0.0175 1.3335 C 0 0 0 0 0 0 -4.2272 -0.6259 0.3949 C 0 0 0 0 0 0 -3.7045 -1.0203 -0.8518 C 0 0 0 0 0 0 -2.3532 -0.7702 -1.1614 C 0 0 0 0 0 0 4.5924 3.3211 -0.3918 H 0 0 0 0 0 0 4.7618 4.5458 0.8602 H 0 0 0 0 0 0 4.0847 2.9706 1.2552 H 0 0 0 0 0 0 -0.2682 7.3115 -0.3604 H 0 0 0 0 0 0 1.7716 11.2804 0.3175 H 0 0 0 0 0 0 -0.2426 12.8874 0.0872 H 0 0 0 0 0 0 -2.5476 11.5695 -0.1076 H 0 0 0 0 0 0 -0.5001 2.1850 -0.1711 H 0 0 0 0 0 0 0.1541 -0.1350 -1.5894 H 0 0 0 0 0 0 0.5668 -0.4614 0.0834 H 0 0 0 0 0 0 -1.4142 0.7549 1.7535 H 0 0 0 0 0 0 -3.7975 0.3148 2.2925 H 0 0 0 0 0 0 -5.2632 -0.8203 0.6325 H 0 0 0 0 0 0 -4.3404 -1.5166 -1.5709 H 0 0 0 0 0 0 -1.9624 -1.0771 -2.1211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01379073 > -10.7464 > 0.000128745 > 1 > ZINC01379073-1660 $$$$ ZINC01379075 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0842 -7.7491 -0.7129 C 0 0 0 0 0 0 1.1725 -6.7911 -0.3342 C 0 0 0 0 0 0 2.4503 -7.0915 0.0862 C 0 0 0 0 0 0 3.3615 -5.6376 0.4450 S 0 0 0 0 0 0 1.9623 -4.6832 -0.0116 C 0 0 0 0 0 0 0.9195 -5.4174 -0.4027 N 0 0 0 0 0 0 1.9861 -3.2694 0.0169 N 0 0 0 0 0 0 0.9856 -2.3976 -0.1853 C 0 0 0 0 0 0 -0.2012 -2.6866 -0.3181 O 0 0 0 0 0 0 1.4058 -0.9555 -0.1228 C 0 0 0 0 0 0 0.5359 0.0029 0.4441 C 0 0 0 0 0 0 0.9065 1.3616 0.4999 C 0 0 0 0 0 0 2.1457 1.7754 -0.0218 C 0 0 0 0 0 0 3.0117 0.8319 -0.6050 C 0 0 0 0 0 0 2.6437 -0.5278 -0.6613 C 0 0 0 0 0 0 2.5033 3.0793 0.0316 F 0 0 0 0 0 0 3.1135 -8.3944 0.3091 C 0 0 0 0 0 0 2.4533 -9.4174 0.4712 O 0 0 0 0 0 0 4.4498 -8.4101 0.2733 N 0 0 0 0 0 0 5.2580 -9.6047 0.4483 C 0 0 0 0 0 0 6.7245 -9.3171 0.1864 C 0 0 0 0 0 0 7.1260 -8.7413 -1.0385 C 0 0 0 0 0 0 8.4863 -8.4677 -1.2807 C 0 0 0 0 0 0 9.4506 -8.7687 -0.2998 C 0 0 0 0 0 0 9.0546 -9.3454 0.9224 C 0 0 0 0 0 0 7.6945 -9.6201 1.1651 C 0 0 0 0 0 0 -0.2216 -8.3511 0.1429 H 0 0 0 0 0 0 -0.8004 -7.2296 -1.0827 H 0 0 0 0 0 0 0.4156 -8.4332 -1.4939 H 0 0 0 0 0 0 2.8758 -2.8520 0.2264 H 0 0 0 0 0 0 -0.4225 -0.3072 0.8381 H 0 0 0 0 0 0 0.2396 2.0896 0.9380 H 0 0 0 0 0 0 3.9550 1.1602 -1.0163 H 0 0 0 0 0 0 3.3130 -1.2296 -1.1372 H 0 0 0 0 0 0 4.9375 -7.5420 0.1248 H 0 0 0 0 0 0 5.1161 -9.9917 1.4589 H 0 0 0 0 0 0 4.9234 -10.3839 -0.2393 H 0 0 0 0 0 0 6.3924 -8.5155 -1.7994 H 0 0 0 0 0 0 8.7912 -8.0307 -2.2208 H 0 0 0 0 0 0 10.4946 -8.5609 -0.4860 H 0 0 0 0 0 0 9.7953 -9.5789 1.6738 H 0 0 0 0 0 0 7.4016 -10.0628 2.1064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01379075 > -14.8329 > 7.0166e-05 > 1 > ZINC01379075-1661 $$$$ ZINC01379081 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.9357 -6.8431 0.9068 C 0 0 0 0 0 0 3.6558 -6.1996 0.4651 C 0 0 0 0 0 0 2.5079 -6.8283 0.0299 C 0 0 0 0 0 0 1.2712 -5.6669 -0.4106 S 0 0 0 0 0 0 2.3723 -4.3748 0.0538 C 0 0 0 0 0 0 3.5596 -4.8021 0.4795 N 0 0 0 0 0 0 2.1388 -2.9869 0.0101 N 0 0 0 0 0 0 1.0135 -2.3528 -0.3455 C 0 0 0 0 0 0 -0.0556 -2.9072 -0.5938 O 0 0 0 0 0 0 1.1044 -0.8526 -0.3252 C 0 0 0 0 0 0 -0.0240 -0.0879 0.0467 C 0 0 0 0 0 0 0.0371 1.3200 0.0572 C 0 0 0 0 0 0 1.2249 1.9763 -0.3152 C 0 0 0 0 0 0 2.3496 1.2243 -0.7037 C 0 0 0 0 0 0 2.2905 -0.1841 -0.7144 C 0 0 0 0 0 0 1.3010 3.6989 -0.3031 Cl 0 0 0 0 0 0 2.2000 -8.2650 -0.1523 C 0 0 0 0 0 0 3.1203 -9.0754 -0.2363 O 0 0 0 0 0 0 0.8959 -8.5947 -0.1441 N 0 0 0 0 0 0 0.2716 -9.8630 -0.2985 C 0 0 0 0 0 0 -1.1051 -9.9429 0.0348 C 0 0 0 0 0 0 -1.8188 -11.1539 -0.0980 C 0 0 0 0 0 0 -1.1322 -12.2811 -0.5766 C 0 0 0 0 0 0 0.2121 -12.2124 -0.9143 C 0 0 0 0 0 0 0.9395 -11.0165 -0.7888 C 0 0 0 0 0 0 0.7280 -13.5370 -1.4051 C 0 0 0 0 0 0 -0.5462 -14.4077 -1.5241 C 0 0 0 0 0 0 -1.6896 -13.6606 -0.7957 C 0 0 0 0 0 0 5.4165 -7.3643 0.0788 H 0 0 0 0 0 0 5.6457 -6.1118 1.2935 H 0 0 0 0 0 0 4.7562 -7.5759 1.6936 H 0 0 0 0 0 0 2.9174 -2.4091 0.2761 H 0 0 0 0 0 0 -0.9432 -0.5846 0.3260 H 0 0 0 0 0 0 -0.8286 1.8978 0.3469 H 0 0 0 0 0 0 3.2557 1.7324 -1.0005 H 0 0 0 0 0 0 3.1596 -0.7389 -1.0376 H 0 0 0 0 0 0 0.2731 -7.8192 0.0109 H 0 0 0 0 0 0 -1.6288 -9.0725 0.4018 H 0 0 0 0 0 0 -2.8659 -11.2107 0.1611 H 0 0 0 0 0 0 1.9805 -11.0057 -1.0739 H 0 0 0 0 0 0 1.2492 -13.4336 -2.3575 H 0 0 0 0 0 0 1.4219 -13.9465 -0.6702 H 0 0 0 0 0 0 -0.8081 -14.4841 -2.5801 H 0 0 0 0 0 0 -0.4016 -15.4243 -1.1579 H 0 0 0 0 0 0 -1.9092 -14.1173 0.1699 H 0 0 0 0 0 0 -2.6061 -13.6320 -1.3860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01379081 > 1.71932 > 7.4978e-05 > 1 > ZINC01379081-1662 $$$$ ZINC01379082 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.7053 -0.2906 -0.3845 C 0 0 0 0 0 0 2.3571 0.3083 -0.1182 C 0 0 0 0 0 0 2.0644 1.6288 0.1523 C 0 0 0 0 0 0 0.3480 1.8593 0.4242 S 0 0 0 0 0 0 0.1076 0.1413 0.1272 C 0 0 0 0 0 0 1.2305 -0.5240 -0.1381 N 0 0 0 0 0 0 -1.1054 -0.5735 0.1402 N 0 0 0 0 0 0 -2.3430 -0.0939 0.3218 C 0 0 0 0 0 0 -2.6094 1.0752 0.5959 O 0 0 0 0 0 0 -3.4308 -1.1279 0.2537 C 0 0 0 0 0 0 -3.3574 -2.2100 -0.6564 C 0 0 0 0 0 0 -4.3939 -3.1629 -0.7141 C 0 0 0 0 0 0 -5.5148 -3.0381 0.1283 C 0 0 0 0 0 0 -5.6040 -1.9556 1.0236 C 0 0 0 0 0 0 -4.5684 -1.0022 1.0815 C 0 0 0 0 0 0 2.9482 2.8104 0.2805 C 0 0 0 0 0 0 4.1536 2.6485 0.4576 O 0 0 0 0 0 0 2.3585 4.0093 0.1234 N 0 0 0 0 0 0 2.9115 5.3176 0.1898 C 0 0 0 0 0 0 2.1027 6.3788 -0.2923 C 0 0 0 0 0 0 2.5554 7.7157 -0.2566 C 0 0 0 0 0 0 3.8288 7.9721 0.2762 C 0 0 0 0 0 0 4.6251 6.9432 0.7590 C 0 0 0 0 0 0 4.1922 5.6064 0.7318 C 0 0 0 0 0 0 5.9376 7.4579 1.2825 C 0 0 0 0 0 0 5.7701 8.9963 1.2489 C 0 0 0 0 0 0 4.5058 9.3082 0.4122 C 0 0 0 0 0 0 4.2128 0.2293 -1.1971 H 0 0 0 0 0 0 4.3438 -0.2218 0.4964 H 0 0 0 0 0 0 3.6350 -1.3431 -0.6597 H 0 0 0 0 0 0 -1.0281 -1.5635 -0.0174 H 0 0 0 0 0 0 -2.5168 -2.3141 -1.3272 H 0 0 0 0 0 0 -4.3333 -3.9873 -1.4102 H 0 0 0 0 0 0 -6.3108 -3.7676 0.0820 H 0 0 0 0 0 0 -6.4683 -1.8527 1.6640 H 0 0 0 0 0 0 -4.6461 -0.1686 1.7662 H 0 0 0 0 0 0 1.3753 3.9626 -0.0879 H 0 0 0 0 0 0 1.1234 6.1759 -0.7003 H 0 0 0 0 0 0 1.9375 8.5196 -0.6287 H 0 0 0 0 0 0 4.8397 4.8394 1.1285 H 0 0 0 0 0 0 6.1395 7.0852 2.2873 H 0 0 0 0 0 0 6.7407 7.1310 0.6211 H 0 0 0 0 0 0 5.5969 9.3415 2.2690 H 0 0 0 0 0 0 6.6588 9.5123 0.8850 H 0 0 0 0 0 0 4.7683 9.6808 -0.5785 H 0 0 0 0 0 0 3.8572 10.0368 0.8998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01379082 > 2.67217 > 8.82336e-05 > 1 > ZINC01379082-1663 $$$$ ZINC01379089 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0627 4.3643 5.4697 C 0 0 0 0 0 0 -1.0837 3.6019 4.6803 C 0 0 0 0 0 0 -2.4073 3.3895 5.0046 C 0 0 0 0 0 0 -3.2129 2.4137 3.7914 S 0 0 0 0 0 0 -1.7075 2.3687 2.8809 C 0 0 0 0 0 0 -0.7034 3.0211 3.4638 N 0 0 0 0 0 0 -1.4687 1.7313 1.6488 N 0 0 0 0 0 0 -2.3354 1.0668 0.8721 C 0 0 0 0 0 0 -3.5292 0.9195 1.1280 O 0 0 0 0 0 0 -1.7628 0.4713 -0.4161 C 0 0 0 0 0 0 -0.3747 0.7872 -0.5174 O 0 0 0 0 0 0 0.3168 0.3320 -1.6180 C 0 0 0 0 0 0 -0.2592 -0.4329 -2.6636 C 0 0 0 0 0 0 0.5274 -0.8560 -3.7532 C 0 0 0 0 0 0 1.8933 -0.5220 -3.8122 C 0 0 0 0 0 0 2.4727 0.2369 -2.7786 C 0 0 0 0 0 0 1.6860 0.6595 -1.6898 C 0 0 0 0 0 0 -3.1947 3.8077 6.1868 C 0 0 0 0 0 0 -2.6116 4.1518 7.2128 O 0 0 0 0 0 0 -4.5294 3.8451 6.0233 N 0 0 0 0 0 0 -5.5556 4.1911 6.9449 C 0 0 0 0 0 0 -6.8508 4.4077 6.4080 C 0 0 0 0 0 0 -7.9400 4.7412 7.2421 C 0 0 0 0 0 0 -7.7114 4.8475 8.6232 C 0 0 0 0 0 0 -6.4507 4.6289 9.1607 C 0 0 0 0 0 0 -5.3543 4.2963 8.3469 C 0 0 0 0 0 0 -6.4500 4.7932 10.6555 C 0 0 0 0 0 0 -7.9488 4.9468 11.0102 C 0 0 0 0 0 0 -8.7170 5.1882 9.6883 C 0 0 0 0 0 0 0.1437 3.8714 6.4199 H 0 0 0 0 0 0 0.8816 4.4540 4.9324 H 0 0 0 0 0 0 -0.4116 5.3725 5.6936 H 0 0 0 0 0 0 -0.5249 1.7788 1.2952 H 0 0 0 0 0 0 -2.3146 0.8819 -1.2631 H 0 0 0 0 0 0 -1.9121 -0.6093 -0.3942 H 0 0 0 0 0 0 -1.3021 -0.7103 -2.6568 H 0 0 0 0 0 0 0.0810 -1.4386 -4.5460 H 0 0 0 0 0 0 2.4955 -0.8473 -4.6486 H 0 0 0 0 0 0 3.5208 0.4956 -2.8196 H 0 0 0 0 0 0 2.1383 1.2417 -0.9003 H 0 0 0 0 0 0 -4.8392 3.6029 5.0966 H 0 0 0 0 0 0 -7.0211 4.3238 5.3447 H 0 0 0 0 0 0 -8.9233 4.9094 6.8279 H 0 0 0 0 0 0 -4.3940 4.1237 8.8086 H 0 0 0 0 0 0 -5.9931 3.9355 11.1504 H 0 0 0 0 0 0 -5.8856 5.6888 10.9177 H 0 0 0 0 0 0 -8.2949 4.0051 11.4379 H 0 0 0 0 0 0 -8.1315 5.7211 11.7557 H 0 0 0 0 0 0 -9.0095 6.2337 9.5853 H 0 0 0 0 0 0 -9.6089 4.5657 9.6093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01379089 > -0.355908 > 0.000144138 > 1 > ZINC01379089-1664 $$$$ ZINC01379090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2664 -4.1908 1.0480 C 0 0 0 0 0 0 -2.3365 -2.7640 0.5938 C 0 0 0 0 0 0 -3.4487 -2.0785 0.1517 C 0 0 0 0 0 0 -3.0467 -0.4340 -0.3027 S 0 0 0 0 0 0 -1.3803 -0.7515 0.1661 C 0 0 0 0 0 0 -1.1677 -1.9918 0.6023 N 0 0 0 0 0 0 -0.2882 0.1357 0.1160 N 0 0 0 0 0 0 -0.2902 1.4239 -0.2515 C 0 0 0 0 0 0 -1.2993 2.0782 -0.5085 O 0 0 0 0 0 0 1.0607 2.0816 -0.2340 C 0 0 0 0 0 0 2.2248 1.3776 -0.6208 C 0 0 0 0 0 0 3.4823 2.0142 -0.6114 C 0 0 0 0 0 0 3.5976 3.3719 -0.2231 C 0 0 0 0 0 0 2.4327 4.0724 0.1450 C 0 0 0 0 0 0 1.1751 3.4386 0.1348 C 0 0 0 0 0 0 4.7840 4.0707 -0.1837 O 0 0 0 0 0 0 5.9735 3.3952 -0.5646 C 0 0 0 0 0 0 -4.8507 -2.5194 -0.0273 C 0 0 0 0 0 0 -5.1032 -3.7201 -0.0995 O 0 0 0 0 0 0 -5.7795 -1.5463 -0.0299 N 0 0 0 0 0 0 -7.1907 -1.6281 -0.1845 C 0 0 0 0 0 0 -7.9372 -0.4644 0.1334 C 0 0 0 0 0 0 -9.3425 -0.4397 -0.0007 C 0 0 0 0 0 0 -9.9863 -1.5977 -0.4649 C 0 0 0 0 0 0 -9.2656 -2.7390 -0.7874 C 0 0 0 0 0 0 -7.8667 -2.7830 -0.6604 C 0 0 0 0 0 0 -10.1652 -3.8454 -1.2647 C 0 0 0 0 0 0 -11.5497 -3.1653 -1.3935 C 0 0 0 0 0 0 -11.4615 -1.7931 -0.6826 C 0 0 0 0 0 0 -2.4831 -4.8732 0.2259 H 0 0 0 0 0 0 -1.2804 -4.4452 1.4372 H 0 0 0 0 0 0 -2.9928 -4.3884 1.8364 H 0 0 0 0 0 0 0.5987 -0.2519 0.3880 H 0 0 0 0 0 0 2.1665 0.3478 -0.9421 H 0 0 0 0 0 0 4.3447 1.4399 -0.9132 H 0 0 0 0 0 0 2.5061 5.1107 0.4345 H 0 0 0 0 0 0 0.2928 3.9982 0.4132 H 0 0 0 0 0 0 6.1750 2.5443 0.0876 H 0 0 0 0 0 0 5.9246 3.0551 -1.5998 H 0 0 0 0 0 0 6.8176 4.0798 -0.4826 H 0 0 0 0 0 0 -5.4105 -0.6210 0.1153 H 0 0 0 0 0 0 -7.4367 0.4242 0.4893 H 0 0 0 0 0 0 -9.9067 0.4476 0.2466 H 0 0 0 0 0 0 -7.3455 -3.6879 -0.9335 H 0 0 0 0 0 0 -9.8183 -4.2607 -2.2116 H 0 0 0 0 0 0 -10.1813 -4.6415 -0.5195 H 0 0 0 0 0 0 -11.7442 -2.9883 -2.4520 H 0 0 0 0 0 0 -12.3642 -3.7862 -1.0198 H 0 0 0 0 0 0 -11.9679 -1.8139 0.2830 H 0 0 0 0 0 0 -11.8866 -0.9885 -1.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01379090 > 3.19075 > 7.74255e-05 > 1 > ZINC01379090-1665 $$$$ ZINC01379091 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.8147 0.1180 -0.4317 C 0 0 0 0 0 0 -5.2288 1.4926 -0.3138 C 0 0 0 0 0 0 -3.9061 1.8259 -0.1094 C 0 0 0 0 0 0 -3.6939 3.5632 -0.0105 S 0 0 0 0 0 0 -5.4216 3.7533 -0.2869 C 0 0 0 0 0 0 -6.0778 2.6018 -0.4199 N 0 0 0 0 0 0 -6.1544 4.9535 -0.3690 N 0 0 0 0 0 0 -5.6921 6.2115 -0.3099 C 0 0 0 0 0 0 -4.4996 6.5047 -0.2411 O 0 0 0 0 0 0 -6.7004 7.2914 -0.4024 C 0 0 0 0 0 0 -6.5334 8.6273 -0.6639 C 0 0 0 0 0 0 -7.7566 9.3623 -0.6516 C 0 0 0 0 0 0 -8.8456 8.5783 -0.3711 C 0 0 0 0 0 0 -8.3875 6.9163 -0.1099 S 0 0 0 0 0 0 -2.7083 0.9741 0.0701 C 0 0 0 0 0 0 -2.8455 -0.2101 0.3700 O 0 0 0 0 0 0 -1.5241 1.5607 -0.1807 N 0 0 0 0 0 0 -0.2057 1.0344 -0.1017 C 0 0 0 0 0 0 0.1249 -0.1770 0.5685 C 0 0 0 0 0 0 1.4602 -0.6331 0.6221 C 0 0 0 0 0 0 2.4558 0.1402 0.0037 C 0 0 0 0 0 0 2.1438 1.3271 -0.6436 C 0 0 0 0 0 0 0.8213 1.7976 -0.7074 C 0 0 0 0 0 0 3.3690 1.9805 -1.2219 C 0 0 0 0 0 0 4.4798 0.9210 -1.0237 C 0 0 0 0 0 0 3.9290 -0.1554 -0.0574 C 0 0 0 0 0 0 -5.7134 -0.4310 0.5048 H 0 0 0 0 0 0 -6.8749 0.1488 -0.6833 H 0 0 0 0 0 0 -5.3089 -0.4598 -1.2054 H 0 0 0 0 0 0 -7.1489 4.8424 -0.4743 H 0 0 0 0 0 0 -5.5762 9.0891 -0.8606 H 0 0 0 0 0 0 -7.7905 10.4256 -0.8430 H 0 0 0 0 0 0 -9.8833 8.8728 -0.2953 H 0 0 0 0 0 0 -1.5936 2.5167 -0.4889 H 0 0 0 0 0 0 -0.6289 -0.7741 1.0586 H 0 0 0 0 0 0 1.7064 -1.5538 1.1302 H 0 0 0 0 0 0 0.6050 2.7253 -1.2166 H 0 0 0 0 0 0 3.2266 2.2377 -2.2721 H 0 0 0 0 0 0 3.5874 2.8923 -0.6649 H 0 0 0 0 0 0 4.6730 0.4463 -1.9865 H 0 0 0 0 0 0 5.4230 1.3517 -0.6867 H 0 0 0 0 0 0 4.3583 -0.0510 0.9396 H 0 0 0 0 0 0 4.1179 -1.1681 -0.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01379091 > 5.45831 > 0.000125382 > 1 > ZINC01379091-1666 $$$$ ZINC01379093 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.9340 -6.8456 0.9071 C 0 0 0 0 0 0 3.6542 -6.2015 0.4661 C 0 0 0 0 0 0 2.5057 -6.8296 0.0316 C 0 0 0 0 0 0 1.2693 -5.6676 -0.4082 S 0 0 0 0 0 0 2.3713 -4.3760 0.0554 C 0 0 0 0 0 0 3.5587 -4.8040 0.4804 N 0 0 0 0 0 0 2.1386 -2.9880 0.0118 N 0 0 0 0 0 0 1.0134 -2.3534 -0.3432 C 0 0 0 0 0 0 -0.0561 -2.9073 -0.5909 O 0 0 0 0 0 0 1.1049 -0.8531 -0.3231 C 0 0 0 0 0 0 -0.0233 -0.0877 0.0489 C 0 0 0 0 0 0 0.0387 1.3203 0.0590 C 0 0 0 0 0 0 1.2264 1.9757 -0.3136 C 0 0 0 0 0 0 2.3505 1.2235 -0.7019 C 0 0 0 0 0 0 2.2913 -0.1850 -0.7124 C 0 0 0 0 0 0 1.2869 3.3274 -0.3042 F 0 0 0 0 0 0 2.1970 -8.2662 -0.1502 C 0 0 0 0 0 0 3.1167 -9.0771 -0.2348 O 0 0 0 0 0 0 0.8926 -8.5952 -0.1412 N 0 0 0 0 0 0 0.2676 -9.8632 -0.2950 C 0 0 0 0 0 0 -1.1089 -9.9424 0.0391 C 0 0 0 0 0 0 -1.8233 -11.1530 -0.0932 C 0 0 0 0 0 0 -1.1375 -12.2806 -0.5721 C 0 0 0 0 0 0 0.2066 -12.2126 -0.9107 C 0 0 0 0 0 0 0.9347 -11.0171 -0.7857 C 0 0 0 0 0 0 0.7214 -13.5375 -1.4017 C 0 0 0 0 0 0 -0.5533 -14.4075 -1.5198 C 0 0 0 0 0 0 -1.6958 -13.6598 -0.7907 C 0 0 0 0 0 0 5.4141 -7.3671 0.0788 H 0 0 0 0 0 0 5.6446 -6.1146 1.2933 H 0 0 0 0 0 0 4.7546 -7.5782 1.6941 H 0 0 0 0 0 0 2.9176 -2.4107 0.2772 H 0 0 0 0 0 0 -0.9428 -0.5837 0.3283 H 0 0 0 0 0 0 -0.8248 1.9010 0.3481 H 0 0 0 0 0 0 3.2551 1.7340 -0.9982 H 0 0 0 0 0 0 3.1603 -0.7398 -1.0357 H 0 0 0 0 0 0 0.2704 -7.8193 0.0141 H 0 0 0 0 0 0 -1.6319 -9.0717 0.4064 H 0 0 0 0 0 0 -2.8702 -11.2093 0.1666 H 0 0 0 0 0 0 1.9755 -11.0069 -1.0715 H 0 0 0 0 0 0 1.2421 -13.4345 -2.3545 H 0 0 0 0 0 0 1.4156 -13.9473 -0.6672 H 0 0 0 0 0 0 -0.8159 -14.4839 -2.5757 H 0 0 0 0 0 0 -0.4089 -15.4242 -1.1536 H 0 0 0 0 0 0 -1.9150 -14.1164 0.1750 H 0 0 0 0 0 0 -2.6126 -13.6308 -1.3804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01379093 > 1.51761 > 0.000110187 > 1 > ZINC01379093-1667 $$$$ ZINC01379099 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2453 -4.1752 1.0011 C 0 0 0 0 0 0 -2.3251 -2.7475 0.5509 C 0 0 0 0 0 0 -3.4439 -2.0651 0.1210 C 0 0 0 0 0 0 -3.0521 -0.4182 -0.3338 S 0 0 0 0 0 0 -1.3801 -0.7309 0.1181 C 0 0 0 0 0 0 -1.1592 -1.9710 0.5502 N 0 0 0 0 0 0 -0.2908 0.1595 0.0592 N 0 0 0 0 0 0 -0.3026 1.4503 -0.3000 C 0 0 0 0 0 0 -1.3174 2.1019 -0.5394 O 0 0 0 0 0 0 1.0421 2.1173 -0.2966 C 0 0 0 0 0 0 1.1497 3.4780 0.0689 C 0 0 0 0 0 0 2.4025 4.1230 0.0618 C 0 0 0 0 0 0 3.5563 3.4128 -0.3217 C 0 0 0 0 0 0 3.4554 2.0626 -0.7043 C 0 0 0 0 0 0 2.2049 1.4172 -0.6969 C 0 0 0 0 0 0 4.5616 1.3818 -1.0826 F 0 0 0 0 0 0 -4.8460 -2.5110 -0.0456 C 0 0 0 0 0 0 -5.0949 -3.7125 -0.1167 O 0 0 0 0 0 0 -5.7784 -1.5413 -0.0388 N 0 0 0 0 0 0 -7.1906 -1.6287 -0.1809 C 0 0 0 0 0 0 -7.9395 -0.4699 0.1490 C 0 0 0 0 0 0 -9.3460 -0.4510 0.0274 C 0 0 0 0 0 0 -9.9886 -1.6098 -0.4365 C 0 0 0 0 0 0 -9.2656 -2.7462 -0.7709 C 0 0 0 0 0 0 -7.8654 -2.7844 -0.6564 C 0 0 0 0 0 0 -10.1644 -3.8546 -1.2455 C 0 0 0 0 0 0 -11.5530 -3.1802 -1.3587 C 0 0 0 0 0 0 -11.4648 -1.8111 -0.6421 C 0 0 0 0 0 0 -2.4677 -4.8565 0.1796 H 0 0 0 0 0 0 -1.2544 -4.4269 1.3796 H 0 0 0 0 0 0 -2.9629 -4.3774 1.7963 H 0 0 0 0 0 0 0.5994 -0.2312 0.3161 H 0 0 0 0 0 0 0.2647 4.0302 0.3561 H 0 0 0 0 0 0 2.4773 5.1628 0.3461 H 0 0 0 0 0 0 4.5193 3.9016 -0.3313 H 0 0 0 0 0 0 2.1553 0.3864 -1.0152 H 0 0 0 0 0 0 -5.4119 -0.6148 0.1048 H 0 0 0 0 0 0 -7.4399 0.4193 0.5047 H 0 0 0 0 0 0 -9.9121 0.4324 0.2839 H 0 0 0 0 0 0 -7.3424 -3.6855 -0.9385 H 0 0 0 0 0 0 -9.8240 -4.2638 -2.1974 H 0 0 0 0 0 0 -10.1702 -4.6542 -0.5040 H 0 0 0 0 0 0 -11.7577 -2.9992 -2.4146 H 0 0 0 0 0 0 -12.3613 -3.8066 -0.9808 H 0 0 0 0 0 0 -11.9625 -1.8388 0.3278 H 0 0 0 0 0 0 -11.8989 -1.0056 -1.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01379099 > -5.41486 > 9.60431e-05 > 1 > ZINC01379099-1668 $$$$ ZINC01384015 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7210 11.0746 5.8295 C 0 0 0 0 0 0 3.9199 11.1408 4.9063 C 0 0 0 0 0 0 5.1006 10.4390 5.2312 C 0 0 0 0 0 0 6.2126 10.4917 4.3676 C 0 0 0 0 0 0 6.1365 11.2411 3.1779 C 0 0 0 0 0 0 4.9690 11.9603 2.8578 C 0 0 0 0 0 0 3.8577 11.9068 3.7224 C 0 0 0 0 0 0 7.5389 11.2822 2.0627 S 0 0 0 0 0 0 8.7555 10.9724 2.8283 O 0 0 0 0 0 0 7.4567 12.5062 1.2516 O 0 0 0 0 0 0 7.2469 9.9408 0.9983 N 0 0 0 0 0 0 6.2379 10.0662 -0.0713 C 0 0 0 0 0 0 4.9320 9.3396 0.2954 C 0 0 0 0 0 0 5.1931 7.8726 0.6782 C 0 0 0 0 0 0 6.2030 7.8387 1.8383 C 0 0 0 0 0 0 7.5075 8.5670 1.4699 C 0 0 0 0 0 0 3.8879 7.1728 1.0727 C 0 0 0 0 0 0 3.2311 7.5940 2.0234 O 0 0 0 0 0 0 3.5258 6.1104 0.3374 N 0 0 0 0 0 0 2.4019 5.3885 0.5611 N 0 0 0 0 0 0 2.1698 4.3924 -0.2167 C 0 0 0 0 0 0 0.9789 3.5425 -0.0624 C 0 0 0 0 0 0 0.7816 2.4621 -0.9509 C 0 0 0 0 0 0 -0.3504 1.6323 -0.8256 C 0 0 0 0 0 0 -1.2939 1.8776 0.1903 C 0 0 0 0 0 0 -1.1057 2.9517 1.0801 C 0 0 0 0 0 0 0.0252 3.7809 0.9551 C 0 0 0 0 0 0 -2.2626 3.2503 2.3236 Cl 0 0 0 0 0 0 2.7687 11.8746 6.5685 H 0 0 0 0 0 0 1.7916 11.1784 5.2686 H 0 0 0 0 0 0 2.6875 10.1203 6.3561 H 0 0 0 0 0 0 5.1565 9.8555 6.1390 H 0 0 0 0 0 0 7.1202 9.9554 4.6030 H 0 0 0 0 0 0 4.9321 12.5393 1.9467 H 0 0 0 0 0 0 2.9586 12.4510 3.4710 H 0 0 0 0 0 0 6.6536 9.6467 -0.9878 H 0 0 0 0 0 0 6.0414 11.1180 -0.2832 H 0 0 0 0 0 0 4.2387 9.3902 -0.5453 H 0 0 0 0 0 0 4.4387 9.8566 1.1193 H 0 0 0 0 0 0 5.6289 7.3596 -0.1798 H 0 0 0 0 0 0 5.7633 8.2924 2.7272 H 0 0 0 0 0 0 6.4268 6.8064 2.1108 H 0 0 0 0 0 0 8.0274 8.0244 0.6798 H 0 0 0 0 0 0 8.1878 8.5834 2.3224 H 0 0 0 0 0 0 4.1032 5.8089 -0.4314 H 0 0 0 0 0 0 2.8645 4.1516 -1.0232 H 0 0 0 0 0 0 1.4972 2.2612 -1.7358 H 0 0 0 0 0 0 -0.4962 0.8073 -1.5080 H 0 0 0 0 0 0 -2.1633 1.2438 0.2899 H 0 0 0 0 0 0 0.1532 4.6012 1.6477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01384015 > 1.03235 > 8.81475e-05 > 1 > ZINC01384015-1669 $$$$ ZINC01384063 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.6142 -3.6660 4.0916 C 0 0 0 0 0 0 2.3265 -2.8140 5.1777 C 0 0 0 0 0 0 1.1966 -1.9723 5.1315 C 0 0 0 0 0 0 0.3622 -1.9870 3.9965 C 0 0 0 0 0 0 0.6431 -2.8404 2.9113 C 0 0 0 0 0 0 1.7735 -3.6814 2.9596 C 0 0 0 0 0 0 -1.0663 -0.9064 3.9301 S 0 0 0 0 0 0 -1.4615 -0.5715 5.3061 O 0 0 0 0 0 0 -2.0357 -1.4733 2.9813 O 0 0 0 0 0 0 -0.4168 0.5309 3.2120 N 0 0 0 0 0 0 -0.1212 0.5080 1.7654 C 0 0 0 0 0 0 0.0426 1.9249 1.1922 C 0 0 0 0 0 0 1.0782 2.7331 1.9877 C 0 0 0 0 0 0 0.6014 2.7988 3.4461 C 0 0 0 0 0 0 0.4440 1.3928 4.0470 C 0 0 0 0 0 0 1.2533 4.1375 1.3995 C 0 0 0 0 0 0 0.2961 4.9071 1.3489 O 0 0 0 0 0 0 2.4791 4.4526 0.9553 N 0 0 0 0 0 0 2.8132 5.6583 0.4275 N 0 0 0 0 0 0 4.0005 5.8555 -0.0349 C 0 0 0 0 0 0 5.0556 4.8348 -0.1814 C 0 0 0 0 0 0 6.3602 5.1231 0.2738 C 0 0 0 0 0 0 7.3884 4.1683 0.1406 C 0 0 0 0 0 0 7.1217 2.9231 -0.4592 C 0 0 0 0 0 0 5.8275 2.6341 -0.9313 C 0 0 0 0 0 0 4.7987 3.5875 -0.7973 C 0 0 0 0 0 0 8.3788 1.7547 -0.6196 Cl 0 0 0 0 0 0 3.4784 -4.3146 4.1298 H 0 0 0 0 0 0 2.9680 -2.8097 6.0474 H 0 0 0 0 0 0 0.9598 -1.3182 5.9585 H 0 0 0 0 0 0 -0.0137 -2.8453 2.0533 H 0 0 0 0 0 0 1.9918 -4.3410 2.1319 H 0 0 0 0 0 0 -0.9294 -0.0009 1.2378 H 0 0 0 0 0 0 0.7819 -0.0791 1.5966 H 0 0 0 0 0 0 0.3311 1.8660 0.1419 H 0 0 0 0 0 0 -0.9229 2.4349 1.2119 H 0 0 0 0 0 0 2.0357 2.2122 1.9530 H 0 0 0 0 0 0 -0.3549 3.3233 3.5025 H 0 0 0 0 0 0 1.3002 3.3806 4.0487 H 0 0 0 0 0 0 0.0140 1.4761 5.0465 H 0 0 0 0 0 0 1.4178 0.9164 4.1637 H 0 0 0 0 0 0 3.2288 3.7818 1.0204 H 0 0 0 0 0 0 4.2566 6.8708 -0.3403 H 0 0 0 0 0 0 6.5779 6.0760 0.7356 H 0 0 0 0 0 0 8.3841 4.3904 0.4966 H 0 0 0 0 0 0 5.6292 1.6832 -1.4045 H 0 0 0 0 0 0 3.8146 3.3644 -1.1859 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01384063 > 12.5432 > 6.97145e-05 > 1 > ZINC01384063-1670 $$$$ ZINC01384082 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2450 11.4128 9.2909 C 0 0 0 0 0 0 -1.2068 10.0436 8.9034 C 0 0 0 0 0 0 -0.7289 10.0164 7.6213 C 0 0 0 0 0 0 -0.4688 11.2850 7.1910 O 0 0 0 0 0 0 -0.7873 12.1213 8.2162 C 0 0 0 0 0 0 -0.4827 8.9076 6.7322 C 0 0 0 0 0 0 -0.0250 9.0581 5.5411 N 0 0 0 0 0 0 0.1657 7.9400 4.7984 N 0 0 0 0 0 0 0.6368 7.9478 3.5416 C 0 0 0 0 0 0 0.9428 8.9742 2.9385 O 0 0 0 0 0 0 0.7876 6.5856 2.8547 C 0 0 0 0 0 0 2.2473 6.3295 2.4504 C 0 0 0 0 0 0 2.4101 4.9589 1.7737 C 0 0 0 0 0 0 1.4755 4.7900 0.6427 N 0 0 0 0 0 0 0.0636 5.1421 0.8953 C 0 0 0 0 0 0 -0.0704 6.5105 1.5828 C 0 0 0 0 0 0 1.8117 3.5455 -0.5149 S 0 0 0 0 0 0 3.2644 3.5300 -0.7388 O 0 0 0 0 0 0 0.8738 3.7167 -1.6338 O 0 0 0 0 0 0 1.3621 2.0562 0.3754 C 0 0 0 0 0 0 0.0435 1.5658 0.2954 C 0 0 0 0 0 0 -0.3114 0.4005 1.0055 C 0 0 0 0 0 0 0.6517 -0.2687 1.7880 C 0 0 0 0 0 0 1.9713 0.2222 1.8601 C 0 0 0 0 0 0 2.3296 1.3873 1.1513 C 0 0 0 0 0 0 0.2142 -1.6895 2.6601 Cl 0 0 0 0 0 0 -1.5659 11.8289 10.2351 H 0 0 0 0 0 0 -1.4941 9.1846 9.4916 H 0 0 0 0 0 0 -0.6306 13.1721 8.0169 H 0 0 0 0 0 0 -0.7079 7.9160 7.1269 H 0 0 0 0 0 0 -0.0686 7.0669 5.2423 H 0 0 0 0 0 0 0.4686 5.8028 3.5435 H 0 0 0 0 0 0 2.8993 6.3893 3.3229 H 0 0 0 0 0 0 2.5867 7.1105 1.7666 H 0 0 0 0 0 0 2.2471 4.1561 2.4932 H 0 0 0 0 0 0 3.4359 4.8563 1.4160 H 0 0 0 0 0 0 -0.4807 5.1621 -0.0503 H 0 0 0 0 0 0 -0.3943 4.3624 1.5044 H 0 0 0 0 0 0 -1.1178 6.7030 1.8190 H 0 0 0 0 0 0 0.2299 7.2945 0.8843 H 0 0 0 0 0 0 -0.6834 2.0856 -0.3122 H 0 0 0 0 0 0 -1.3198 0.0168 0.9486 H 0 0 0 0 0 0 2.7072 -0.2977 2.4562 H 0 0 0 0 0 0 3.3387 1.7715 1.1936 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01384082 > 6.00761 > 0.000111693 > 1 > ZINC01384082-1671 $$$$ ZINC01384084 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4134 11.1515 9.5678 C 0 0 0 0 0 0 -1.0979 12.4655 9.1801 C 0 0 0 0 0 0 -0.5393 12.7052 7.9118 C 0 0 0 0 0 0 -0.2919 11.6400 7.0239 C 0 0 0 0 0 0 -0.6080 10.3045 7.4071 C 0 0 0 0 0 0 -1.1691 10.0812 8.6857 C 0 0 0 0 0 0 -0.3881 9.1186 6.5511 C 0 0 0 0 0 0 0.1144 9.1899 5.3701 N 0 0 0 0 0 0 0.2707 8.0386 4.6759 N 0 0 0 0 0 0 0.7832 7.9881 3.4369 C 0 0 0 0 0 0 1.1557 8.9874 2.8252 O 0 0 0 0 0 0 0.8937 6.6041 2.7872 C 0 0 0 0 0 0 2.3530 6.2720 2.4407 C 0 0 0 0 0 0 2.4752 4.8802 1.7998 C 0 0 0 0 0 0 1.5736 4.7293 0.6399 N 0 0 0 0 0 0 0.1713 5.1488 0.8357 C 0 0 0 0 0 0 0.0765 6.5375 1.4881 C 0 0 0 0 0 0 1.8937 3.4483 -0.4820 S 0 0 0 0 0 0 3.3512 3.3648 -0.6539 O 0 0 0 0 0 0 1.0036 3.6385 -1.6363 O 0 0 0 0 0 0 1.3476 1.9981 0.4190 C 0 0 0 0 0 0 0.0120 1.5648 0.3014 C 0 0 0 0 0 0 -0.4189 0.4307 1.0199 C 0 0 0 0 0 0 0.4857 -0.2644 1.8482 C 0 0 0 0 0 0 1.8226 0.1693 1.9579 C 0 0 0 0 0 0 2.2569 1.3030 1.2408 C 0 0 0 0 0 0 -0.0448 -1.6468 2.7306 Cl 0 0 0 0 0 0 0.2524 11.9513 5.8098 O 0 0 0 0 0 0 -1.8428 10.9650 10.5419 H 0 0 0 0 0 0 -1.2829 13.2911 9.8522 H 0 0 0 0 0 0 -0.2968 13.7153 7.6140 H 0 0 0 0 0 0 -1.4195 9.0800 9.0051 H 0 0 0 0 0 0 -0.6722 8.1475 6.9595 H 0 0 0 0 0 0 -0.0218 7.1924 5.1389 H 0 0 0 0 0 0 0.5153 5.8540 3.4823 H 0 0 0 0 0 0 2.9768 6.3218 3.3342 H 0 0 0 0 0 0 2.7520 7.0204 1.7525 H 0 0 0 0 0 0 2.2498 4.1022 2.5296 H 0 0 0 0 0 0 3.5069 4.7224 1.4812 H 0 0 0 0 0 0 -0.3395 5.1709 -0.1283 H 0 0 0 0 0 0 -0.3414 4.4043 1.4453 H 0 0 0 0 0 0 -0.9685 6.7819 1.6832 H 0 0 0 0 0 0 0.4355 7.2905 0.7832 H 0 0 0 0 0 0 -0.6695 2.1037 -0.3412 H 0 0 0 0 0 0 -1.4408 0.0905 0.9344 H 0 0 0 0 0 0 2.5136 -0.3706 2.5891 H 0 0 0 0 0 0 3.2802 1.6431 1.3116 H 0 0 0 0 0 0 0.3884 11.1782 5.2694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01384084 > 7.50491 > 8.34276e-05 > 1 > ZINC01384084-1672 $$$$ ZINC01404526 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -4.7462 2.9839 -2.0641 C 0 0 0 0 0 0 -3.9833 2.6879 -0.8182 C 0 0 0 0 0 0 -3.8072 3.4401 0.3208 C 0 0 0 0 0 0 -2.8936 2.6976 1.1553 C 0 0 0 0 0 0 -2.2618 2.9346 2.3995 C 0 0 0 0 0 0 -1.4086 1.9764 2.9853 C 0 0 0 0 0 0 -1.1606 0.7535 2.3333 C 0 0 0 0 0 0 -1.7600 0.4938 1.0872 C 0 0 0 0 0 0 -2.6054 1.4594 0.5127 C 0 0 0 0 0 0 -3.2938 1.4958 -0.6790 N 0 0 0 0 0 0 -3.2867 0.7712 -1.3797 H 0 0 0 0 0 0 -4.3750 4.8044 0.6208 C 0 0 1 0 0 0 -3.7043 5.5725 0.2401 H 0 0 0 0 0 0 -5.8580 5.1568 0.6248 C 0 0 2 0 0 0 -6.1042 6.1629 0.2894 H 0 0 0 0 0 0 -5.0875 5.1066 1.9302 C 0 0 0 0 0 0 -5.4151 4.0209 2.9485 C 0 0 0 0 0 0 -4.7605 6.4016 2.6505 C 0 0 0 0 0 0 -6.9740 4.1608 0.3462 C 0 0 0 0 0 0 -7.7370 4.4854 -0.9453 C 0 0 0 0 0 0 -8.7079 3.4347 -1.2470 N 0 0 2 0 0 0 -9.4362 3.4230 -2.7987 S 0 0 0 0 0 0 -10.5295 2.4441 -2.7228 O 0 0 0 0 0 0 -9.7144 4.8234 -3.1474 O 0 0 0 0 0 0 -8.1281 2.7575 -3.8505 C 0 0 0 0 0 0 -8.0444 1.3525 -3.9649 C 0 0 0 0 0 0 -7.0401 0.7540 -4.7558 C 0 0 0 0 0 0 -6.1063 1.5584 -5.4393 C 0 0 0 0 0 0 -6.1903 2.9582 -5.3207 C 0 0 0 0 0 0 -7.1860 3.5621 -4.5390 C 0 0 0 0 0 0 -7.1510 4.8987 -4.4962 N 0 0 0 0 0 0 -5.8455 5.3090 -5.4758 S 0 0 0 0 0 0 -5.3293 3.7735 -5.9335 N 0 0 0 0 0 0 -5.7450 2.5506 -2.0169 H 0 0 0 0 0 0 -4.8405 4.0584 -2.2185 H 0 0 0 0 0 0 -4.2454 2.5733 -2.9410 H 0 0 0 0 0 0 -2.4395 3.8704 2.9057 H 0 0 0 0 0 0 -0.9424 2.1816 3.9390 H 0 0 0 0 0 0 -0.5065 0.0211 2.7855 H 0 0 0 0 0 0 -1.5652 -0.4362 0.5761 H 0 0 0 0 0 0 -4.6301 3.9422 3.6997 H 0 0 0 0 0 0 -6.3499 4.2532 3.4588 H 0 0 0 0 0 0 -5.5216 3.0460 2.4724 H 0 0 0 0 0 0 -4.5487 7.1998 1.9385 H 0 0 0 0 0 0 -5.5996 6.7135 3.2730 H 0 0 0 0 0 0 -3.8837 6.2720 3.2857 H 0 0 0 0 0 0 -6.5631 3.1519 0.3071 H 0 0 0 0 0 0 -7.6684 4.1795 1.1866 H 0 0 0 0 0 0 -8.2611 5.4388 -0.8575 H 0 0 0 0 0 0 -7.0464 4.5912 -1.7784 H 0 0 0 0 0 0 -9.4461 3.3774 -0.5478 H 0 0 0 0 0 0 -8.7591 0.7369 -3.4376 H 0 0 0 0 0 0 -6.9886 -0.3223 -4.8376 H 0 0 0 0 0 0 -5.3357 1.1040 -6.0463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 M END > ZINC01404526 > 12_S_3_16_14_13 > 14_R_16_12_19_15 > 8.33546 > 0.000137127 > 1 > 12_S_3_16_14_13 > 14_R_16_12_19_15 > 21_R_22_20_51 > 12_S_3_16_14_13 > 14_R_16_12_19_15 > 21_R_22_20_51 > ZINC01404526-1673 $$$$ ZINC01404527 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.9916 4.0607 2.3522 C 0 0 0 0 0 0 4.3494 3.5981 0.9784 C 0 0 0 0 0 0 3.5702 3.5231 -0.1501 C 0 0 0 0 0 0 4.4081 2.9877 -1.1942 C 0 0 0 0 0 0 4.2213 2.6474 -2.5551 C 0 0 0 0 0 0 5.2719 2.1152 -3.3304 C 0 0 0 0 0 0 6.5430 1.9118 -2.7611 C 0 0 0 0 0 0 6.7621 2.2386 -1.4105 C 0 0 0 0 0 0 5.7056 2.7646 -0.6469 C 0 0 0 0 0 0 5.6232 3.1533 0.6723 N 0 0 0 0 0 0 6.3794 3.1261 1.3389 H 0 0 0 0 0 0 2.1192 3.8981 -0.2256 C 0 0 2 0 0 0 1.5140 3.1751 0.3160 H 0 0 0 0 0 0 1.4975 4.5373 -1.4468 C 0 0 2 0 0 0 2.1718 4.8231 -2.2522 H 0 0 0 0 0 0 1.6607 5.3438 -0.1703 C 0 0 0 0 0 0 2.6739 6.4764 -0.1518 C 0 0 0 0 0 0 0.4691 5.6978 0.7041 C 0 0 0 0 0 0 0.1482 4.0510 -1.9417 C 0 0 0 0 0 0 0.2705 3.0157 -3.0684 C 0 0 0 0 0 0 -1.0051 2.3237 -3.2554 N 0 0 2 0 0 0 -1.1095 0.6688 -2.8099 S 0 0 0 0 0 0 -2.5059 0.2762 -3.0455 O 0 0 0 0 0 0 -0.0176 -0.0228 -3.5090 O 0 0 0 0 0 0 -0.8057 0.7105 -1.0293 C 0 0 0 0 0 0 -1.9047 1.0118 -0.1960 C 0 0 0 0 0 0 -1.7451 1.0870 1.2046 C 0 0 0 0 0 0 -0.4805 0.8616 1.7848 C 0 0 0 0 0 0 0.6136 0.5626 0.9516 C 0 0 0 0 0 0 0.4649 0.4863 -0.4409 C 0 0 0 0 0 0 1.5823 0.2103 -1.1226 N 0 0 0 0 0 0 2.7647 0.0514 0.0650 S 0 0 0 0 0 0 1.8380 0.3487 1.4393 N 0 0 0 0 0 0 4.4163 3.4045 3.1119 H 0 0 0 0 0 0 4.3607 5.0711 2.5285 H 0 0 0 0 0 0 2.9106 4.0718 2.4943 H 0 0 0 0 0 0 3.2559 2.7930 -3.0096 H 0 0 0 0 0 0 5.1003 1.8609 -4.3674 H 0 0 0 0 0 0 7.3458 1.5043 -3.3600 H 0 0 0 0 0 0 7.7335 2.0825 -0.9673 H 0 0 0 0 0 0 2.2205 7.3991 -0.5145 H 0 0 0 0 0 0 3.0423 6.6418 0.8606 H 0 0 0 0 0 0 3.5290 6.2454 -0.7884 H 0 0 0 0 0 0 -0.2146 4.8552 0.8053 H 0 0 0 0 0 0 0.8025 5.9750 1.7045 H 0 0 0 0 0 0 -0.0793 6.5369 0.2754 H 0 0 0 0 0 0 -0.4319 4.9086 -2.2838 H 0 0 0 0 0 0 -0.4002 3.6204 -1.1040 H 0 0 0 0 0 0 1.0457 2.2857 -2.8363 H 0 0 0 0 0 0 0.5659 3.4951 -4.0023 H 0 0 0 0 0 0 -1.3647 2.4217 -4.2032 H 0 0 0 0 0 0 -2.8719 1.1878 -0.6445 H 0 0 0 0 0 0 -2.5940 1.3171 1.8323 H 0 0 0 0 0 0 -0.3539 0.9184 2.8568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 M END > ZINC01404527 > 12_R_3_16_14_13 > 14_R_16_12_19_15 > 4.03439 > 8.35545e-05 > 1 > 12_R_3_16_14_13 > 14_R_16_12_19_15 > 21_R_22_20_51 > 12_R_3_16_14_13 > 14_R_16_12_19_15 > 21_R_22_20_51 > ZINC01404527-1674 $$$$ ZINC01404529 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.0337 3.1849 -6.0023 C 0 0 0 0 0 0 4.6888 1.9774 -5.1941 C 0 0 0 0 0 0 4.6818 1.8012 -3.8307 C 0 0 0 0 0 0 4.2283 0.4529 -3.5938 C 0 0 0 0 0 0 3.9697 -0.3304 -2.4431 C 0 0 0 0 0 0 3.5110 -1.6602 -2.5481 C 0 0 0 0 0 0 3.3109 -2.2461 -3.8122 C 0 0 0 0 0 0 3.5606 -1.4955 -4.9752 C 0 0 0 0 0 0 4.0042 -0.1664 -4.8581 C 0 0 0 0 0 0 4.3013 0.7947 -5.7992 N 0 0 0 0 0 0 4.2321 0.6766 -6.7980 H 0 0 0 0 0 0 5.0458 2.8372 -2.8055 C 0 0 1 0 0 0 4.2094 3.5111 -2.6285 H 0 0 0 0 0 0 5.9259 2.5136 -1.6194 C 0 0 1 0 0 0 6.3632 1.5164 -1.6079 H 0 0 0 0 0 0 6.4483 3.4229 -2.7144 C 0 0 0 0 0 0 6.6008 4.9200 -2.5015 C 0 0 0 0 0 0 7.5814 2.9060 -3.5864 C 0 0 0 0 0 0 5.5932 3.0242 -0.2291 C 0 0 0 0 0 0 4.7935 1.9998 0.5818 C 0 0 0 0 0 0 4.5220 2.4997 1.9273 N 0 0 1 0 0 0 3.5440 1.5716 2.9920 S 0 0 0 0 0 0 2.3902 1.0895 2.2197 O 0 0 0 0 0 0 3.3488 2.4058 4.1861 O 0 0 0 0 0 0 4.6202 0.1918 3.4390 C 0 0 0 0 0 0 5.3660 0.3014 4.6339 C 0 0 0 0 0 0 6.2343 -0.7365 5.0360 C 0 0 0 0 0 0 6.3657 -1.8949 4.2441 C 0 0 0 0 0 0 5.6205 -2.0011 3.0549 C 0 0 0 0 0 0 4.7536 -0.9768 2.6481 C 0 0 0 0 0 0 4.1047 -1.1945 1.4983 N 0 0 0 0 0 0 4.6402 -2.7125 1.0053 S 0 0 0 0 0 0 5.7017 -3.0713 2.2614 N 0 0 0 0 0 0 5.9919 3.0543 -6.5053 H 0 0 0 0 0 0 4.2747 3.3785 -6.7604 H 0 0 0 0 0 0 5.1046 4.0732 -5.3742 H 0 0 0 0 0 0 4.1093 0.1055 -1.4681 H 0 0 0 0 0 0 3.2985 -2.2298 -1.6555 H 0 0 0 0 0 0 2.9567 -3.2647 -3.8888 H 0 0 0 0 0 0 3.4004 -1.9344 -5.9478 H 0 0 0 0 0 0 7.4985 5.1309 -1.9198 H 0 0 0 0 0 0 6.6796 5.4332 -3.4602 H 0 0 0 0 0 0 5.7426 5.3359 -1.9743 H 0 0 0 0 0 0 7.4749 1.8365 -3.7718 H 0 0 0 0 0 0 7.5895 3.4172 -4.5486 H 0 0 0 0 0 0 8.5415 3.0715 -3.0975 H 0 0 0 0 0 0 5.0271 3.9531 -0.3027 H 0 0 0 0 0 0 6.5291 3.2603 0.2781 H 0 0 0 0 0 0 5.3480 1.0644 0.6485 H 0 0 0 0 0 0 3.8431 1.7848 0.0900 H 0 0 0 0 0 0 5.3208 2.8972 2.4162 H 0 0 0 0 0 0 5.2653 1.1864 5.2456 H 0 0 0 0 0 0 6.7973 -0.6440 5.9538 H 0 0 0 0 0 0 7.0291 -2.6921 4.5492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 M END > ZINC01404529 > 12_S_3_16_14_13 > 14_S_16_12_19_15 > 7.90954 > 7.79025e-05 > 1 > 12_S_3_16_14_13 > 14_S_16_12_19_15 > 21_S_22_20_51 > 12_S_3_16_14_13 > 14_S_16_12_19_15 > 21_S_22_20_51 > ZINC01404529-1675 $$$$ ZINC01405781 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6246 3.3281 8.1463 C 0 0 0 0 0 0 -2.9925 2.9681 6.7119 C 0 0 0 0 0 0 -2.6612 1.8691 6.2761 O 0 0 0 0 0 0 -3.6693 3.9130 6.0349 N 0 0 0 0 0 0 -4.1531 3.9031 4.7022 C 0 0 0 0 0 0 -4.8606 5.0621 4.3185 C 0 0 0 0 0 0 -5.3895 5.1546 3.0176 C 0 0 0 0 0 0 -5.1946 4.0831 2.1324 C 0 0 0 0 0 0 -4.4692 2.9699 2.5884 C 0 0 0 0 0 0 -3.9668 2.8849 3.8349 N 0 0 0 0 0 0 -5.8442 4.1353 0.4938 S 0 0 0 0 0 0 -7.2592 3.0869 0.6773 C 0 0 0 0 0 0 -7.0677 1.6988 0.5199 C 0 0 0 0 0 0 -8.1541 0.8100 0.6164 C 0 0 0 0 0 0 -9.4459 1.3070 0.8645 C 0 0 0 0 0 0 -9.6471 2.6923 1.0157 C 0 0 0 0 0 0 -8.5629 3.5960 0.9266 C 0 0 0 0 0 0 -8.8381 5.0606 1.1025 C 0 0 0 0 0 0 -8.3595 5.6885 2.0454 O 0 0 0 0 0 0 -9.6560 5.5680 0.1649 N 0 0 0 0 0 0 -10.1367 6.8961 0.0104 C 0 0 0 0 0 0 -10.6362 7.2619 -1.2568 C 0 0 0 0 0 0 -11.1465 8.5550 -1.4827 C 0 0 0 0 0 0 -11.1740 9.5081 -0.4358 C 0 0 0 0 0 0 -10.6859 9.1354 0.8309 C 0 0 0 0 0 0 -10.1742 7.8440 1.0598 C 0 0 0 0 0 0 -11.6546 10.7923 -0.5663 O 0 0 0 0 0 0 -12.1325 11.2035 -1.8386 C 0 0 0 0 0 0 -3.5205 3.5163 8.7377 H 0 0 0 0 0 0 -2.0778 2.5080 8.6132 H 0 0 0 0 0 0 -1.9897 4.2137 8.1701 H 0 0 0 0 0 0 -3.8654 4.7519 6.5512 H 0 0 0 0 0 0 -5.0142 5.8838 5.0011 H 0 0 0 0 0 0 -5.9304 6.0360 2.7076 H 0 0 0 0 0 0 -4.2906 2.1236 1.9418 H 0 0 0 0 0 0 -6.0792 1.3124 0.3186 H 0 0 0 0 0 0 -7.9943 -0.2522 0.4990 H 0 0 0 0 0 0 -10.2810 0.6251 0.9436 H 0 0 0 0 0 0 -10.6425 3.0618 1.2193 H 0 0 0 0 0 0 -9.8928 4.9201 -0.5685 H 0 0 0 0 0 0 -10.6265 6.5560 -2.0743 H 0 0 0 0 0 0 -11.5115 8.7910 -2.4702 H 0 0 0 0 0 0 -10.7060 9.8511 1.6396 H 0 0 0 0 0 0 -9.8233 7.6048 2.0522 H 0 0 0 0 0 0 -11.3487 11.1502 -2.5954 H 0 0 0 0 0 0 -12.9854 10.6028 -2.1572 H 0 0 0 0 0 0 -12.4637 12.2403 -1.7803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01405781 > -11.8737 > 0.000111819 > 1 > ZINC01405781-1676 $$$$ ZINC01410855 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.8376 -1.5979 -2.0256 C 0 0 0 0 0 0 0.9612 -0.7645 -0.7470 C 0 0 0 0 0 0 -0.1146 0.1556 -0.6846 O 0 0 0 0 0 0 -0.2033 0.9994 0.3620 C 0 0 0 0 0 0 0.6049 1.0149 1.2919 O 0 0 0 0 0 0 -1.3832 1.9094 0.2789 C 0 0 0 0 0 0 -2.3086 1.8415 -0.7905 C 0 0 0 0 0 0 -3.4110 2.7175 -0.8410 C 0 0 0 0 0 0 -3.5982 3.6865 0.1650 C 0 0 0 0 0 0 -2.6906 3.7452 1.2459 C 0 0 0 0 0 0 -1.5896 2.8684 1.2962 C 0 0 0 0 0 0 -4.7524 4.5108 0.0974 N 0 0 0 0 0 0 -4.8571 5.8544 0.2830 C 0 0 0 0 0 0 -3.6359 6.9601 0.4850 S 0 0 0 0 0 0 -6.1445 6.2608 0.2467 N 0 0 0 0 0 0 -7.2959 5.4493 0.2685 N 0 0 0 0 0 0 -8.4409 5.9181 -0.2375 C 0 0 0 0 0 0 -8.5216 7.0158 -0.7847 O 0 0 0 0 0 0 -9.6505 5.0613 -0.0136 C 0 0 0 0 0 0 -9.5561 3.6522 -0.0110 C 0 0 0 0 0 0 -10.6953 2.8509 0.1878 C 0 0 0 0 0 0 -11.9532 3.4758 0.3779 C 0 0 0 0 0 0 -12.0687 4.8885 0.3601 C 0 0 0 0 0 0 -10.9125 5.6653 0.1590 C 0 0 0 0 0 0 -13.2513 5.5751 0.5295 O 0 0 0 0 0 0 -14.4466 4.8294 0.7060 C 0 0 0 0 0 0 -10.4942 1.4878 0.1815 O 0 0 0 0 0 0 -11.6210 0.6400 0.3526 C 0 0 0 0 0 0 -0.0997 -2.1544 -2.0417 H 0 0 0 0 0 0 0.8681 -0.9630 -2.9113 H 0 0 0 0 0 0 1.6544 -2.3157 -2.1004 H 0 0 0 0 0 0 1.9101 -0.2259 -0.7389 H 0 0 0 0 0 0 0.9446 -1.4141 0.1294 H 0 0 0 0 0 0 -2.1833 1.1185 -1.5836 H 0 0 0 0 0 0 -4.1023 2.6464 -1.6680 H 0 0 0 0 0 0 -2.8281 4.4634 2.0415 H 0 0 0 0 0 0 -0.8988 2.9376 2.1252 H 0 0 0 0 0 0 -5.5732 4.0663 -0.2778 H 0 0 0 0 0 0 -6.3946 7.2442 0.2422 H 0 0 0 0 0 0 -7.2137 4.6513 0.8796 H 0 0 0 0 0 0 -8.6079 3.1617 -0.1736 H 0 0 0 0 0 0 -12.8314 2.8719 0.5327 H 0 0 0 0 0 0 -10.9987 6.7433 0.1385 H 0 0 0 0 0 0 -14.6491 4.1906 -0.1548 H 0 0 0 0 0 0 -14.4062 4.2194 1.6094 H 0 0 0 0 0 0 -15.2863 5.5164 0.8104 H 0 0 0 0 0 0 -12.3558 0.7881 -0.4400 H 0 0 0 0 0 0 -11.2980 -0.4002 0.3113 H 0 0 0 0 0 0 -12.0960 0.7987 1.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01410855 > -10.3477 > 0.000101804 > 1 > ZINC01410855-1677 $$$$ ZINC01411754 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.1334 2.9685 0.1159 C 0 0 0 0 0 0 -1.6816 2.5954 0.3367 C 0 0 0 0 0 0 -1.3389 1.2933 0.7483 C 0 0 0 0 0 0 0.0113 0.9543 0.9590 C 0 0 0 0 0 0 1.0365 1.9089 0.7606 C 0 0 0 0 0 0 0.6874 3.2221 0.3506 C 0 0 0 0 0 0 -0.6668 3.5535 0.1419 C 0 0 0 0 0 0 1.8742 4.4442 0.0465 Cl 0 0 0 0 0 0 2.4621 1.5135 1.0150 C 0 0 0 0 0 0 3.1673 2.1513 1.7926 O 0 0 0 0 0 0 2.8455 0.4135 0.3427 N 0 0 0 0 0 0 4.1011 -0.2564 0.3350 C 0 0 0 0 0 0 5.3032 0.3241 0.8003 C 0 0 0 0 0 0 6.5093 -0.3967 0.7446 C 0 0 0 0 0 0 6.5355 -1.7084 0.2167 C 0 0 0 0 0 0 5.3441 -2.2981 -0.2594 C 0 0 0 0 0 0 4.1341 -1.5621 -0.1997 C 0 0 0 0 0 0 5.4414 -3.5812 -0.7637 O 0 0 0 0 0 0 4.2635 -4.2095 -1.2477 C 0 0 0 0 0 0 7.7035 -2.5096 0.1225 N 0 0 0 0 0 0 8.9779 -2.2517 0.4499 C 0 0 0 0 0 0 9.3908 -1.1954 0.9251 O 0 0 0 0 0 0 9.9087 -3.3684 0.1914 C 0 0 0 0 0 0 11.2580 -3.4660 0.3967 C 0 0 0 0 0 0 11.6443 -4.7676 -0.0302 C 0 0 0 0 0 0 10.5011 -5.3740 -0.4670 C 0 0 0 0 0 0 9.4343 -4.5368 -0.3396 O 0 0 0 0 0 0 -3.2268 3.7304 -0.6587 H 0 0 0 0 0 0 -3.7176 2.1016 -0.1945 H 0 0 0 0 0 0 -3.5650 3.3614 1.0368 H 0 0 0 0 0 0 -2.1098 0.5535 0.9139 H 0 0 0 0 0 0 0.2555 -0.0425 1.2977 H 0 0 0 0 0 0 -0.9199 4.5556 -0.1730 H 0 0 0 0 0 0 2.1193 0.0043 -0.2212 H 0 0 0 0 0 0 5.3345 1.3271 1.1995 H 0 0 0 0 0 0 7.4003 0.0866 1.1144 H 0 0 0 0 0 0 3.2131 -1.9925 -0.5589 H 0 0 0 0 0 0 4.5104 -5.2095 -1.6042 H 0 0 0 0 0 0 3.5160 -4.3165 -0.4605 H 0 0 0 0 0 0 3.8331 -3.6589 -2.0853 H 0 0 0 0 0 0 7.5512 -3.4307 -0.2630 H 0 0 0 0 0 0 11.8810 -2.6839 0.8070 H 0 0 0 0 0 0 12.6330 -5.2035 -0.0187 H 0 0 0 0 0 0 10.2791 -6.3485 -0.8786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC01411754 > 20.7053 > 5.26238e-05 > 1 > ZINC01411754-1678 $$$$ ZINC01414975 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.3375 -3.1479 -8.7893 C 0 0 0 0 0 0 9.3255 -3.8235 -7.8624 C 0 0 0 0 0 0 8.2183 -2.9497 -7.6975 O 0 0 0 0 0 0 7.1776 -3.3570 -6.8918 C 0 0 0 0 0 0 6.0990 -2.4643 -6.7444 C 0 0 0 0 0 0 4.9920 -2.7956 -5.9395 C 0 0 0 0 0 0 4.9395 -4.0335 -5.2613 C 0 0 0 0 0 0 6.0200 -4.9305 -5.4095 C 0 0 0 0 0 0 7.1287 -4.5994 -6.2138 C 0 0 0 0 0 0 3.7839 -4.3885 -4.4236 C 0 0 0 0 0 0 3.4409 -5.6258 -3.9269 C 0 0 0 0 0 0 1.9902 -5.5907 -2.9619 S 0 0 0 0 0 0 1.8958 -3.8638 -3.2618 C 0 0 0 0 0 0 2.8680 -3.3991 -4.0367 N 0 0 0 0 0 0 0.8958 -3.0517 -2.7562 N 0 0 0 0 0 0 0.3933 -3.2646 -1.4736 N 0 0 2 0 0 0 1.4454 -2.8772 -0.1616 S 0 0 0 0 0 0 2.6720 -3.6661 -0.3446 O 0 0 0 0 0 0 0.6470 -3.0075 1.0644 O 0 0 0 0 0 0 1.8251 -1.1469 -0.4374 C 0 0 0 0 0 0 0.9960 -0.1524 0.1156 C 0 0 0 0 0 0 1.2905 1.2069 -0.1129 C 0 0 0 0 0 0 2.4106 1.5665 -0.8934 C 0 0 0 0 0 0 3.2396 0.5639 -1.4413 C 0 0 0 0 0 0 2.9475 -0.7954 -1.2128 C 0 0 0 0 0 0 2.7283 3.0278 -1.1350 C 0 0 0 0 0 0 9.8943 -2.9380 -9.7629 H 0 0 0 0 0 0 10.6819 -2.2035 -8.3674 H 0 0 0 0 0 0 11.2090 -3.7834 -8.9465 H 0 0 0 0 0 0 9.7930 -4.0322 -6.8988 H 0 0 0 0 0 0 9.0024 -4.7696 -8.2996 H 0 0 0 0 0 0 6.1227 -1.5135 -7.2563 H 0 0 0 0 0 0 4.1788 -2.0906 -5.8483 H 0 0 0 0 0 0 6.0129 -5.8809 -4.8984 H 0 0 0 0 0 0 7.9305 -5.3171 -6.2922 H 0 0 0 0 0 0 3.9553 -6.5623 -4.0675 H 0 0 0 0 0 0 0.9902 -2.1065 -3.1003 H 0 0 0 0 0 0 0.0437 -4.2137 -1.3427 H 0 0 0 0 0 0 0.1411 -0.4403 0.7105 H 0 0 0 0 0 0 0.6545 1.9692 0.3143 H 0 0 0 0 0 0 4.1019 0.8304 -2.0359 H 0 0 0 0 0 0 3.5738 -1.5719 -1.6296 H 0 0 0 0 0 0 1.8185 3.6289 -1.1436 H 0 0 0 0 0 0 3.3820 3.4057 -0.3485 H 0 0 0 0 0 0 3.2298 3.1652 -2.0935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01414975 > -4.31024 > 6.37917e-05 > 1 > 16_R_17_15_38 > 16_R_17_15_38 > ZINC01414975-1679 $$$$ ZINC01415045 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.7891 15.6246 0.9625 C 0 0 0 0 0 0 6.9392 14.1579 0.5550 C 0 0 0 0 0 0 5.6540 13.5547 0.5772 O 0 0 0 0 0 0 5.5495 12.2231 0.2395 C 0 0 0 0 0 0 4.2608 11.6574 0.2684 C 0 0 0 0 0 0 4.0585 10.3035 -0.0618 C 0 0 0 0 0 0 5.1463 9.4810 -0.4304 C 0 0 0 0 0 0 6.4399 10.0475 -0.4587 C 0 0 0 0 0 0 6.6433 11.4024 -0.1291 C 0 0 0 0 0 0 4.9424 8.0638 -0.7702 C 0 0 0 0 0 0 5.8934 7.0812 -0.9318 C 0 0 0 0 0 0 5.2057 5.5320 -1.3368 S 0 0 0 0 0 0 3.6170 6.2767 -1.2762 C 0 0 0 0 0 0 3.6458 7.5689 -0.9733 N 0 0 0 0 0 0 2.4477 5.5787 -1.5096 N 0 0 0 0 0 0 2.3425 4.2287 -1.1779 N 0 0 0 0 0 0 1.3724 3.7996 -0.3619 C 0 0 0 0 0 0 0.5031 4.5515 0.0786 O 0 0 0 0 0 0 1.3599 2.3254 -0.0760 C 0 0 0 0 0 0 0.1317 1.6612 0.1252 C 0 0 0 0 0 0 0.1039 0.2817 0.4077 C 0 0 0 0 0 0 1.2974 -0.4593 0.5071 C 0 0 0 0 0 0 2.5327 0.2100 0.3231 C 0 0 0 0 0 0 2.5623 1.5902 0.0389 C 0 0 0 0 0 0 1.1758 -1.8028 0.7862 O 0 0 0 0 0 0 2.3625 -2.5725 0.9097 C 0 0 0 0 0 0 7.7537 16.1321 0.9603 H 0 0 0 0 0 0 6.1290 16.1540 0.2752 H 0 0 0 0 0 0 6.3668 15.7091 1.9640 H 0 0 0 0 0 0 7.6100 13.6509 1.2503 H 0 0 0 0 0 0 7.3712 14.0975 -0.4451 H 0 0 0 0 0 0 3.4170 12.2709 0.5481 H 0 0 0 0 0 0 3.0571 9.8993 -0.0276 H 0 0 0 0 0 0 7.2919 9.4489 -0.7408 H 0 0 0 0 0 0 7.6499 11.7886 -0.1680 H 0 0 0 0 0 0 6.9626 7.1728 -0.8310 H 0 0 0 0 0 0 1.6197 6.1093 -1.2591 H 0 0 0 0 0 0 3.0183 3.6049 -1.5926 H 0 0 0 0 0 0 -0.7958 2.2134 0.0616 H 0 0 0 0 0 0 -0.8442 -0.2149 0.5544 H 0 0 0 0 0 0 3.4733 -0.3130 0.4014 H 0 0 0 0 0 0 3.5188 2.0784 -0.0763 H 0 0 0 0 0 0 2.0987 -3.6061 1.1335 H 0 0 0 0 0 0 2.9361 -2.5723 -0.0181 H 0 0 0 0 0 0 2.9902 -2.2089 1.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01415045 > -2.28589 > 9.40428e-05 > 1 > ZINC01415045-1680 $$$$ ZINC01415071 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5399 3.0515 -0.9908 C 0 0 0 0 0 0 2.2504 1.5789 -0.7848 C 0 0 0 0 0 0 1.1152 1.1787 -0.0470 C 0 0 0 0 0 0 0.8437 -0.1912 0.1436 C 0 0 0 0 0 0 1.7093 -1.1557 -0.4068 C 0 0 0 0 0 0 2.8445 -0.7637 -1.1433 C 0 0 0 0 0 0 3.1135 0.6062 -1.3340 C 0 0 0 0 0 0 1.3591 -2.8991 -0.1797 S 0 0 0 0 0 0 2.6067 -3.6583 -0.3457 O 0 0 0 0 0 0 0.5304 -3.0735 1.0204 O 0 0 0 0 0 0 0.3518 -3.2786 -1.5286 N 0 0 1 0 0 0 0.8850 -3.0277 -2.7918 N 0 0 0 0 0 0 1.9145 -3.8090 -3.2866 C 0 0 0 0 0 0 2.8974 -3.3091 -4.0253 N 0 0 0 0 0 0 3.8428 -4.2720 -4.4080 C 0 0 0 0 0 0 3.5115 -5.5262 -3.9468 C 0 0 0 0 0 0 2.0352 -5.5399 -3.0208 S 0 0 0 0 0 0 5.0129 -3.8768 -5.2067 C 0 0 0 0 0 0 6.1146 -4.7493 -5.3446 C 0 0 0 0 0 0 7.2374 -4.3796 -6.1118 C 0 0 0 0 0 0 7.2793 -3.1222 -6.7620 C 0 0 0 0 0 0 6.1797 -2.2538 -6.6249 C 0 0 0 0 0 0 5.0586 -2.6238 -5.8572 C 0 0 0 0 0 0 8.3330 -2.6788 -7.5303 O 0 0 0 0 0 0 9.4586 -3.5314 -7.6799 C 0 0 0 0 0 0 2.1772 3.6418 -0.1487 H 0 0 0 0 0 0 3.6116 3.2289 -1.0867 H 0 0 0 0 0 0 2.0503 3.4087 -1.8971 H 0 0 0 0 0 0 0.4494 1.9178 0.3754 H 0 0 0 0 0 0 -0.0217 -0.5101 0.7065 H 0 0 0 0 0 0 3.4976 -1.5175 -1.5605 H 0 0 0 0 0 0 3.9839 0.9038 -1.9015 H 0 0 0 0 0 0 0.0181 -4.2370 -1.4278 H 0 0 0 0 0 0 0.9696 -2.0736 -3.1130 H 0 0 0 0 0 0 4.0480 -6.4493 -4.0931 H 0 0 0 0 0 0 6.1128 -5.7104 -4.8540 H 0 0 0 0 0 0 8.0552 -5.0797 -6.1838 H 0 0 0 0 0 0 6.1977 -1.2919 -7.1159 H 0 0 0 0 0 0 4.2294 -1.9367 -5.7730 H 0 0 0 0 0 0 9.1862 -4.4699 -8.1645 H 0 0 0 0 0 0 10.2010 -3.0398 -8.3084 H 0 0 0 0 0 0 9.9289 -3.7429 -6.7186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01415071 > -2.59872 > 6.41368e-05 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC01415071-1681 $$$$ ZINC01415092 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2243 -0.3430 -0.1350 C 0 0 0 0 0 0 -2.2285 1.0735 -0.2283 O 0 0 0 0 0 0 -1.0251 1.7417 -0.1304 C 0 0 0 0 0 0 0.2198 1.0944 0.0547 C 0 0 0 0 0 0 1.4118 1.8393 0.1619 C 0 0 0 0 0 0 1.3662 3.2468 0.0514 C 0 0 0 0 0 0 0.1323 3.9147 -0.1363 C 0 0 0 0 0 0 -1.0540 3.1523 -0.2229 C 0 0 0 0 0 0 -2.2504 3.8010 -0.3879 O 0 0 0 0 0 0 -2.6788 3.8456 -1.7380 C 0 0 0 0 0 0 0.0110 5.2844 -0.2521 O 0 0 0 0 0 0 1.1838 6.0799 -0.1785 C 0 0 0 0 0 0 2.7157 1.1229 0.3467 C 0 0 0 0 0 0 2.9150 0.0105 -0.1401 O 0 0 0 0 0 0 3.6158 1.7360 1.1246 N 0 0 0 0 0 0 4.8656 1.1628 1.3532 N 0 0 0 0 0 0 6.0251 1.8483 1.0455 C 0 0 0 0 0 0 7.1396 1.2501 0.6425 N 0 0 0 0 0 0 8.1862 2.1451 0.3768 C 0 0 0 0 0 0 7.8075 3.4508 0.5949 C 0 0 0 0 0 0 6.1558 3.5970 1.1313 S 0 0 0 0 0 0 9.4918 1.6382 -0.0754 C 0 0 0 0 0 0 10.6160 2.4946 -0.1237 C 0 0 0 0 0 0 11.8669 2.0146 -0.5610 C 0 0 0 0 0 0 12.0083 0.6719 -0.9568 C 0 0 0 0 0 0 10.8977 -0.1904 -0.9145 C 0 0 0 0 0 0 9.6476 0.2904 -0.4766 C 0 0 0 0 0 0 13.5391 0.0859 -1.4920 Cl 0 0 0 0 0 0 -3.2457 -0.7118 -0.2285 H 0 0 0 0 0 0 -1.6369 -0.7939 -0.9360 H 0 0 0 0 0 0 -1.8405 -0.6782 0.8295 H 0 0 0 0 0 0 0.2878 0.0187 0.1231 H 0 0 0 0 0 0 2.2894 3.8024 0.0993 H 0 0 0 0 0 0 -3.6157 4.3982 -1.8050 H 0 0 0 0 0 0 -1.9446 4.3517 -2.3666 H 0 0 0 0 0 0 -2.8506 2.8455 -2.1379 H 0 0 0 0 0 0 0.9114 7.1299 -0.2848 H 0 0 0 0 0 0 1.6837 5.9656 0.7842 H 0 0 0 0 0 0 1.8810 5.8379 -0.9818 H 0 0 0 0 0 0 3.4299 2.6153 1.5836 H 0 0 0 0 0 0 4.9058 0.1860 1.0813 H 0 0 0 0 0 0 8.4000 4.3423 0.4675 H 0 0 0 0 0 0 10.5328 3.5266 0.1800 H 0 0 0 0 0 0 12.7210 2.6750 -0.5926 H 0 0 0 0 0 0 11.0047 -1.2213 -1.2184 H 0 0 0 0 0 0 8.8051 -0.3857 -0.4528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01415092 > 2.50024 > 0.000107868 > 1 > ZINC01415092-1682 $$$$ ZINC01418847 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2242 -7.5097 -0.7008 C 0 0 0 0 0 0 -0.5454 -6.3254 -0.5515 O 0 0 0 0 0 0 -1.9081 -6.4504 -0.3628 C 0 0 0 0 0 0 -2.5846 -7.6938 -0.2915 C 0 0 0 0 0 0 -3.9773 -7.7379 -0.0934 C 0 0 0 0 0 0 -4.7079 -6.5439 0.0375 C 0 0 0 0 0 0 -4.0481 -5.3034 -0.0314 C 0 0 0 0 0 0 -2.6478 -5.2526 -0.2355 C 0 0 0 0 0 0 -1.8927 -4.0533 -0.3149 N 0 0 0 0 0 0 -2.2762 -2.7644 -0.3404 C 0 0 0 0 0 0 -3.4476 -2.3871 -0.2667 O 0 0 0 0 0 0 -1.1351 -1.7725 -0.4326 C 0 0 0 0 0 0 -1.2689 -0.4329 0.0652 C 0 0 0 0 0 0 -0.1145 0.3172 -0.1411 N 0 0 0 0 0 0 1.0036 -0.1995 -0.7485 C 0 0 0 0 0 0 2.0189 0.7731 -0.8290 C 0 0 0 0 0 0 1.3662 1.8937 -0.2091 C 0 0 0 0 0 0 0.1065 1.6196 0.1927 N 0 0 0 0 0 0 1.9224 3.2392 0.0107 C 0 0 0 0 0 0 3.2200 3.5555 -0.4535 C 0 0 0 0 0 0 3.7644 4.8392 -0.2484 C 0 0 0 0 0 0 3.0172 5.8231 0.4246 C 0 0 0 0 0 0 1.7251 5.5219 0.8923 C 0 0 0 0 0 0 1.1818 4.2382 0.6865 C 0 0 0 0 0 0 3.6841 7.3935 0.6753 Cl 0 0 0 0 0 0 1.0735 -1.4712 -1.1923 N 0 0 0 0 0 0 -0.0019 -2.2423 -1.0312 N 0 0 0 0 0 0 -2.3184 0.1465 0.6780 N 0 0 0 0 0 0 0.1675 -8.1372 0.1898 H 0 0 0 0 0 0 -0.0941 -8.0855 -1.5709 H 0 0 0 0 0 0 1.2705 -7.2425 -0.8484 H 0 0 0 0 0 0 -2.0584 -8.6310 -0.3849 H 0 0 0 0 0 0 -4.4857 -8.6899 -0.0399 H 0 0 0 0 0 0 -5.7768 -6.5766 0.1923 H 0 0 0 0 0 0 -4.6419 -4.4093 0.0783 H 0 0 0 0 0 0 -0.8972 -4.1968 -0.4188 H 0 0 0 0 0 0 2.9900 0.6012 -1.2648 H 0 0 0 0 0 0 3.8098 2.8154 -0.9728 H 0 0 0 0 0 0 4.7564 5.0715 -0.6072 H 0 0 0 0 0 0 1.1504 6.2761 1.4094 H 0 0 0 0 0 0 0.1883 4.0232 1.0531 H 0 0 0 0 0 0 -2.2786 1.1495 0.8044 H 0 0 0 0 0 0 -3.2350 -0.2794 0.6026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 27 2 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01418847 > 52.2325 > 0.000108492 > 1 > ZINC01418847-1683 $$$$ ZINC01423466 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.5191 5.3829 3.4218 C 0 0 0 0 0 0 -7.2646 5.1691 4.2541 C 0 0 0 0 0 0 -6.8965 6.2078 5.1420 C 0 0 0 0 0 0 -5.7376 6.1094 5.9317 C 0 0 0 0 0 0 -4.9369 4.9627 5.8243 C 0 0 0 0 0 0 -5.2837 3.9164 4.9583 C 0 0 0 0 0 0 -6.4632 3.9887 4.1659 C 0 0 0 0 0 0 -6.8987 2.6211 3.0310 S 0 0 0 0 0 0 -8.3453 2.6214 2.7737 O 0 0 0 0 0 0 -6.2408 1.3708 3.4365 O 0 0 0 0 0 0 -6.1599 3.1178 1.5635 N 0 0 2 0 0 0 -4.7008 3.1942 1.5019 C 0 0 0 0 0 0 -4.2145 3.1501 0.0490 C 0 0 0 0 0 0 -2.7209 3.2457 -0.0325 C 0 0 0 0 0 0 -1.9864 4.3180 -0.4777 C 0 0 0 0 0 0 -0.6404 4.0036 -0.3844 N 0 0 0 0 0 0 0.1006 4.6298 -0.6591 H 0 0 0 0 0 0 -0.4638 2.7331 0.1220 C 0 0 0 0 0 0 -1.7765 2.2298 0.3532 C 0 0 0 0 0 0 -1.8831 0.9224 0.8835 C 0 0 0 0 0 0 -0.7352 0.1544 1.1698 C 0 0 0 0 0 0 0.5496 0.6788 0.9298 C 0 0 0 0 0 0 0.6875 1.9764 0.4025 C 0 0 0 0 0 0 -2.4528 5.6395 -0.9937 C 0 0 0 0 0 0 -4.4187 2.8948 4.9388 N 0 0 0 0 0 0 -3.2264 3.3236 6.0439 S 0 0 0 0 0 0 -3.8134 4.8216 6.5317 N 0 0 0 0 0 0 -9.3272 4.7435 3.7791 H 0 0 0 0 0 0 -8.8685 6.4139 3.4814 H 0 0 0 0 0 0 -8.3376 5.1658 2.3694 H 0 0 0 0 0 0 -7.5047 7.0976 5.2216 H 0 0 0 0 0 0 -5.4644 6.9103 6.6044 H 0 0 0 0 0 0 -6.6423 3.9225 1.1718 H 0 0 0 0 0 0 -4.2744 2.3577 2.0581 H 0 0 0 0 0 0 -4.3652 4.1072 1.9952 H 0 0 0 0 0 0 -4.6789 3.9528 -0.5240 H 0 0 0 0 0 0 -4.5461 2.2204 -0.4157 H 0 0 0 0 0 0 -2.8633 0.5089 1.0709 H 0 0 0 0 0 0 -0.8434 -0.8428 1.5741 H 0 0 0 0 0 0 1.4259 0.0848 1.1495 H 0 0 0 0 0 0 1.6696 2.3827 0.2160 H 0 0 0 0 0 0 -3.1324 6.1126 -0.2844 H 0 0 0 0 0 0 -1.6199 6.3221 -1.1633 H 0 0 0 0 0 0 -2.9845 5.5180 -1.9378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 27 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC01423466 > 10.6307 > 0.000118488 > 1 > 11_S_8_12_33 > 11_S_8_12_33 > ZINC01423466-1684 $$$$ ZINC01423535 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.9131 -2.8623 -3.7692 C 0 0 0 0 0 0 5.7427 -2.1826 -4.4639 C 0 0 0 0 0 0 6.0149 -1.5043 -5.6755 C 0 0 0 0 0 0 4.9932 -0.8441 -6.3806 C 0 0 0 0 0 0 3.6882 -0.8645 -5.8661 C 0 0 0 0 0 0 3.3913 -1.5357 -4.6718 C 0 0 0 0 0 0 4.4110 -2.2141 -3.9472 C 0 0 0 0 0 0 4.0444 -3.0660 -2.3706 S 0 0 0 0 0 0 4.8819 -4.2687 -2.2636 O 0 0 0 0 0 0 2.5963 -3.1678 -2.1409 O 0 0 0 0 0 0 4.6540 -1.9603 -1.2024 N 0 0 2 0 0 0 3.9726 -0.6819 -0.9942 C 0 0 0 0 0 0 2.8909 -0.8001 0.0895 C 0 0 0 0 0 0 2.1164 0.4752 0.2195 C 0 0 0 0 0 0 2.2813 1.4595 1.1626 C 0 0 0 0 0 0 1.3757 2.4766 0.9038 N 0 0 0 0 0 0 1.3002 3.3106 1.4665 H 0 0 0 0 0 0 0.6081 2.1851 -0.2042 C 0 0 0 0 0 0 1.0564 0.9085 -0.6497 C 0 0 0 0 0 0 0.4220 0.3577 -1.7865 C 0 0 0 0 0 0 -0.5975 1.0557 -2.4619 C 0 0 0 0 0 0 -1.0182 2.3184 -2.0021 C 0 0 0 0 0 0 -0.4162 2.8881 -0.8632 C 0 0 0 0 0 0 -1.1700 0.5133 -3.5611 F 0 0 0 0 0 0 3.2391 1.5245 2.3063 C 0 0 0 0 0 0 2.1096 -1.4648 -4.2944 N 0 0 0 0 0 0 1.3589 -0.5508 -5.4903 S 0 0 0 0 0 0 2.6798 -0.2458 -6.4852 N 0 0 0 0 0 0 6.8452 -3.9447 -3.8849 H 0 0 0 0 0 0 7.8665 -2.5478 -4.1943 H 0 0 0 0 0 0 6.9423 -2.6272 -2.7063 H 0 0 0 0 0 0 7.0183 -1.4856 -6.0763 H 0 0 0 0 0 0 5.2119 -0.3270 -7.3044 H 0 0 0 0 0 0 5.6678 -1.9002 -1.2504 H 0 0 0 0 0 0 3.5322 -0.3488 -1.9350 H 0 0 0 0 0 0 4.7053 0.0716 -0.7047 H 0 0 0 0 0 0 3.3480 -1.0718 1.0412 H 0 0 0 0 0 0 2.2054 -1.6137 -0.1490 H 0 0 0 0 0 0 0.7256 -0.6166 -2.1380 H 0 0 0 0 0 0 -1.8040 2.8420 -2.5273 H 0 0 0 0 0 0 -0.7386 3.8540 -0.5064 H 0 0 0 0 0 0 4.2499 1.2802 1.9783 H 0 0 0 0 0 0 3.2652 2.5181 2.7539 H 0 0 0 0 0 0 2.9592 0.8122 3.0829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 28 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 26 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC01423535 > 0.633525 > 0.000217237 > 1 > 11_S_8_12_34 > 11_S_8_12_34 > ZINC01423535-1685 $$$$ ZINC01425452 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.5145 2.8776 -0.8248 C 0 0 0 0 0 0 3.1830 2.2690 -0.4172 C 0 0 0 0 0 0 3.0605 0.8672 -0.3385 C 0 0 0 0 0 0 1.8466 0.2511 0.0462 C 0 0 0 0 0 0 0.7195 1.0775 0.3182 C 0 0 0 0 0 0 0.8503 2.4835 0.2523 C 0 0 0 0 0 0 2.0764 3.0887 -0.1018 C 0 0 0 0 0 0 2.2209 4.4981 -0.2098 N 0 0 0 0 0 0 1.6210 5.4613 0.5110 C 0 0 0 0 0 0 0.8002 5.2480 1.4011 O 0 0 0 0 0 0 1.9785 6.8574 0.1719 C 0 0 0 0 0 0 1.3683 8.0304 0.5354 C 0 0 0 0 0 0 2.0218 9.1901 0.0210 C 0 0 0 0 0 0 3.1317 8.8887 -0.7252 C 0 0 0 0 0 0 3.3994 7.1675 -0.8071 S 0 0 0 0 0 0 -0.5277 0.5093 0.6840 N 0 0 0 0 0 0 -1.7361 0.8083 0.1804 C 0 0 0 0 0 0 -1.9198 1.6712 -0.6775 O 0 0 0 0 0 0 -2.8938 0.0659 0.7265 C 0 0 0 0 0 0 -4.2313 0.3624 0.6669 C 0 0 0 0 0 0 -5.0556 -0.6165 1.2984 C 0 0 0 0 0 0 -4.3360 -1.6578 1.8248 C 0 0 0 0 0 0 -2.6257 -1.4574 1.5490 S 0 0 0 0 0 0 1.7954 -1.1814 0.0737 N 0 0 0 0 0 0 2.4778 -1.9945 -0.9288 C 0 0 0 0 0 0 1.9884 -3.4282 -0.6969 C 0 0 0 0 0 0 1.4681 -3.4334 0.7398 C 0 0 0 0 0 0 1.2891 -1.9580 1.0498 C 0 0 0 0 0 0 0.7183 -1.5782 2.0716 O 0 0 0 0 0 0 4.4137 3.4187 -1.7657 H 0 0 0 0 0 0 4.8667 3.5699 -0.0592 H 0 0 0 0 0 0 5.2801 2.1131 -0.9581 H 0 0 0 0 0 0 3.9240 0.2619 -0.5662 H 0 0 0 0 0 0 -0.0117 3.0993 0.4659 H 0 0 0 0 0 0 2.9218 4.8226 -0.8541 H 0 0 0 0 0 0 0.4804 8.0821 1.1498 H 0 0 0 0 0 0 1.6582 10.1888 0.2179 H 0 0 0 0 0 0 3.8076 9.5679 -1.2257 H 0 0 0 0 0 0 -0.4780 -0.2602 1.3439 H 0 0 0 0 0 0 -4.6310 1.2475 0.1928 H 0 0 0 0 0 0 -6.1314 -0.5213 1.3404 H 0 0 0 0 0 0 -4.6998 -2.5272 2.3538 H 0 0 0 0 0 0 2.2581 -1.6479 -1.9398 H 0 0 0 0 0 0 3.5561 -1.9412 -0.7747 H 0 0 0 0 0 0 2.7783 -4.1629 -0.8565 H 0 0 0 0 0 0 1.1740 -3.6618 -1.3847 H 0 0 0 0 0 0 2.1974 -3.8554 1.4315 H 0 0 0 0 0 0 0.5287 -3.9772 0.8425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 M END > ZINC01425452 > 40.4816 > 5.98301e-05 > 1 > ZINC01425452-1686 $$$$ ZINC01425708 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4148 9.7655 -1.6853 C 0 0 0 0 0 0 1.6240 8.3667 -1.5608 O 0 0 0 0 0 0 0.7916 7.6544 -0.7256 C 0 0 0 0 0 0 -0.3186 8.2093 -0.0455 C 0 0 0 0 0 0 -1.1330 7.4012 0.7707 C 0 0 0 0 0 0 -0.8483 6.0241 0.9354 C 0 0 0 0 0 0 0.2789 5.4761 0.2864 C 0 0 0 0 0 0 1.0733 6.2853 -0.5580 C 0 0 0 0 0 0 0.4939 4.0826 0.4615 N 0 0 0 0 0 0 1.6491 3.3806 0.6089 C 0 0 0 0 0 0 3.1999 3.9572 0.7431 S 0 0 0 0 0 0 1.4082 2.0539 0.6919 N 0 0 0 0 0 0 0.1960 1.3878 0.4210 N 0 0 0 0 0 0 0.0141 0.1477 0.8874 C 0 0 0 0 0 0 0.8365 -0.3924 1.6270 O 0 0 0 0 0 0 -1.2742 -0.5738 0.4735 C 0 0 0 0 0 0 -1.0548 -2.0051 0.2324 N 0 0 0 0 0 0 -1.5509 -2.9318 1.0991 C 0 0 0 0 0 0 -2.2219 -2.6557 2.0943 O 0 0 0 0 0 0 -1.2368 -4.3627 0.7507 C 0 0 0 0 0 0 -1.6393 -5.4255 1.5895 C 0 0 0 0 0 0 -1.3340 -6.7561 1.2405 C 0 0 0 0 0 0 -0.6269 -7.0301 0.0531 C 0 0 0 0 0 0 -0.2233 -5.9745 -0.7885 C 0 0 0 0 0 0 -0.5278 -4.6416 -0.4403 C 0 0 0 0 0 0 -0.1251 -3.5175 -1.2959 C 0 0 0 0 0 0 -0.3955 -2.2984 -0.9593 N 0 0 0 0 0 0 -1.6185 5.1628 1.6921 O 0 0 0 0 0 0 -2.6610 5.7164 2.4822 C 0 0 0 0 0 0 0.4408 9.9850 -2.1244 H 0 0 0 0 0 0 1.5001 10.2691 -0.7214 H 0 0 0 0 0 0 2.1749 10.1850 -2.3442 H 0 0 0 0 0 0 -0.5755 9.2527 -0.1436 H 0 0 0 0 0 0 -1.9785 7.8647 1.2542 H 0 0 0 0 0 0 1.9127 5.8643 -1.0910 H 0 0 0 0 0 0 -0.3407 3.5893 0.7347 H 0 0 0 0 0 0 2.1390 1.3891 0.9252 H 0 0 0 0 0 0 -0.3629 1.8516 -0.2789 H 0 0 0 0 0 0 -2.0254 -0.3839 1.2416 H 0 0 0 0 0 0 -1.6690 -0.1278 -0.4398 H 0 0 0 0 0 0 -2.1806 -5.2178 2.5024 H 0 0 0 0 0 0 -1.6421 -7.5662 1.8862 H 0 0 0 0 0 0 -0.3932 -8.0515 -0.2110 H 0 0 0 0 0 0 0.3194 -6.1932 -1.6970 H 0 0 0 0 0 0 0.4066 -3.7172 -2.2267 H 0 0 0 0 0 0 -2.2809 6.4675 3.1763 H 0 0 0 0 0 0 -3.4400 6.1593 1.8604 H 0 0 0 0 0 0 -3.1226 4.9260 3.0741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01425708 > 5.01111 > 9.64491e-05 > 1 > ZINC01425708-1687 $$$$ ZINC01425836 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.5803 3.1490 -3.0570 C 0 0 0 0 0 0 -1.2858 2.7684 -1.7480 C 0 0 0 0 0 0 -2.7740 2.4593 -1.9558 C 0 0 0 0 0 0 -0.6295 1.6068 -1.1428 N 0 0 2 0 0 0 0.5043 1.8488 0.1243 S 0 0 0 0 0 0 1.0711 0.5296 0.4335 O 0 0 0 0 0 0 1.3673 2.9695 -0.2763 O 0 0 0 0 0 0 -0.5315 2.3723 1.4883 C 0 0 0 0 0 0 -0.2463 3.5701 2.1714 C 0 0 0 0 0 0 -1.0815 3.9849 3.2282 C 0 0 0 0 0 0 -2.1999 3.2048 3.5944 C 0 0 0 0 0 0 -2.4814 2.0074 2.9014 C 0 0 0 0 0 0 -1.6471 1.5914 1.8447 C 0 0 0 0 0 0 -3.0925 3.6474 4.7384 C 0 0 0 0 0 0 -2.6145 3.0837 6.0888 C 0 0 0 0 0 0 -3.4879 3.5110 7.2710 C 0 0 0 0 0 0 -4.4892 4.1973 7.0800 O 0 0 0 0 0 0 -3.0747 3.0838 8.4746 N 0 0 0 0 0 0 -3.6331 3.2893 9.7652 C 0 0 0 0 0 0 -4.8046 4.0392 10.0358 C 0 0 0 0 0 0 -5.2667 4.1761 11.3600 C 0 0 0 0 0 0 -4.5679 3.5695 12.4214 C 0 0 0 0 0 0 -3.4034 2.8238 12.1571 C 0 0 0 0 0 0 -2.9408 2.6863 10.8351 C 0 0 0 0 0 0 -1.8191 1.9679 10.5835 F 0 0 0 0 0 0 -0.6280 2.3446 -3.7916 H 0 0 0 0 0 0 -1.0383 4.0318 -3.5044 H 0 0 0 0 0 0 0.4714 3.3837 -2.8849 H 0 0 0 0 0 0 -1.2094 3.6118 -1.0584 H 0 0 0 0 0 0 -3.2597 2.2138 -1.0105 H 0 0 0 0 0 0 -3.2975 3.3179 -2.3777 H 0 0 0 0 0 0 -2.9189 1.6170 -2.6331 H 0 0 0 0 0 0 -0.2187 0.9791 -1.8311 H 0 0 0 0 0 0 0.6097 4.1616 1.8802 H 0 0 0 0 0 0 -0.8603 4.9026 3.7546 H 0 0 0 0 0 0 -3.3355 1.4050 3.1768 H 0 0 0 0 0 0 -1.8501 0.6798 1.3016 H 0 0 0 0 0 0 -3.1183 4.7379 4.7732 H 0 0 0 0 0 0 -4.1169 3.3284 4.5381 H 0 0 0 0 0 0 -2.6003 1.9942 6.0453 H 0 0 0 0 0 0 -1.5910 3.4093 6.2773 H 0 0 0 0 0 0 -2.2345 2.5243 8.4835 H 0 0 0 0 0 0 -5.3682 4.5196 9.2510 H 0 0 0 0 0 0 -6.1610 4.7495 11.5589 H 0 0 0 0 0 0 -4.9244 3.6761 13.4360 H 0 0 0 0 0 0 -2.8615 2.3555 12.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 M END > ZINC01425836 > -16.2533 > 0.000102915 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC01425836-1688 $$$$ ZINC01426369 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.1654 12.5356 0.0597 C 0 0 0 0 0 0 -9.0427 11.5195 0.0244 C 0 0 0 0 0 0 -8.4903 11.1178 -1.2063 C 0 0 0 0 0 0 -7.4459 10.1755 -1.2397 C 0 0 0 0 0 0 -6.9425 9.6164 -0.0403 C 0 0 0 0 0 0 -7.4930 10.0318 1.1980 C 0 0 0 0 0 0 -8.5396 10.9777 1.2227 C 0 0 0 0 0 0 -6.9774 9.4684 2.5119 C 0 0 0 0 0 0 -5.8767 8.6747 -0.0105 N 0 0 0 0 0 0 -5.3658 7.9019 -0.9845 C 0 0 0 0 0 0 -5.7608 7.8868 -2.1474 O 0 0 0 0 0 0 -4.2135 6.9799 -0.5856 C 0 0 0 0 0 0 -3.8774 6.8926 1.2099 S 0 0 0 0 0 0 -2.5427 5.7495 1.1770 C 0 0 0 0 0 0 -1.9602 5.3184 2.2970 N 0 0 0 0 0 0 -2.2018 5.5791 3.2422 H 0 0 0 0 0 0 -0.9675 4.4533 1.9894 N 0 0 0 0 0 0 -1.0377 4.4352 0.6599 C 0 0 0 0 0 0 -1.9974 5.2215 0.0875 N 0 0 0 0 0 0 -0.1236 3.6065 -0.1585 C 0 0 0 0 0 0 -0.2201 3.5943 -1.5692 C 0 0 0 0 0 0 0.6471 2.8077 -2.3505 C 0 0 0 0 0 0 1.6298 2.0167 -1.7280 C 0 0 0 0 0 0 1.7528 2.0062 -0.3203 C 0 0 0 0 0 0 0.8719 2.8034 0.4467 C 0 0 0 0 0 0 2.7835 1.1772 0.3379 N 0 3 0 0 0 0 3.5235 0.5027 -0.3713 O 0 0 0 0 0 0 2.8526 1.2009 1.5626 O 0 5 0 0 0 0 -10.7595 12.4920 -0.8536 H 0 0 0 0 0 0 -10.8318 12.3500 0.9024 H 0 0 0 0 0 0 -9.7584 13.5422 0.1572 H 0 0 0 0 0 0 -8.8607 11.5310 -2.1332 H 0 0 0 0 0 0 -7.0420 9.9036 -2.2028 H 0 0 0 0 0 0 -8.9614 11.2921 2.1664 H 0 0 0 0 0 0 -5.9291 9.7317 2.6546 H 0 0 0 0 0 0 -7.5387 9.8603 3.3605 H 0 0 0 0 0 0 -7.0716 8.3821 2.5245 H 0 0 0 0 0 0 -5.4645 8.5076 0.8945 H 0 0 0 0 0 0 -3.3154 7.3176 -1.1035 H 0 0 0 0 0 0 -4.4361 5.9783 -0.9555 H 0 0 0 0 0 0 -0.9709 4.1973 -2.0607 H 0 0 0 0 0 0 0.5572 2.8119 -3.4276 H 0 0 0 0 0 0 2.2920 1.4153 -2.3349 H 0 0 0 0 0 0 0.9613 2.7994 1.5238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC01426369 > -10.7848 > 5.60061e-05 > 1 > ZINC01426369-1689 $$$$ ZINC01426562 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.4520 9.6707 2.9749 C 0 0 0 0 0 0 -5.3208 8.8276 2.4276 C 0 0 0 0 0 0 -3.9844 9.2019 2.6466 C 0 0 0 0 0 0 -2.9400 8.4077 2.1238 C 0 0 0 0 0 0 -3.2513 7.2185 1.4007 C 0 0 0 0 0 0 -2.4906 6.1550 0.7471 C 0 0 0 0 0 0 -3.2790 5.2434 0.0791 C 0 0 0 0 0 0 -4.9777 5.5530 0.2679 S 0 0 0 0 0 0 -4.6586 6.9833 1.2390 C 0 0 0 0 0 0 -5.6870 7.7397 1.7247 N 0 0 0 0 0 0 -2.8611 4.1116 -0.7270 C 0 0 0 0 0 0 -3.4558 2.9205 -1.0562 C 0 0 0 0 0 0 -2.5388 2.2191 -1.8913 C 0 0 0 0 0 0 -1.4599 3.0493 -2.0091 C 0 0 0 0 0 0 -1.6347 4.2080 -1.3203 O 0 0 0 0 0 0 -0.2710 2.7721 -2.7581 N 0 3 0 0 0 0 -0.1945 1.7031 -3.3557 O 0 0 0 0 0 0 0.6091 3.6266 -2.7620 O 0 5 0 0 0 0 -1.0768 6.0355 0.7371 N 0 0 0 0 0 0 -0.3202 5.7773 1.8114 C 0 0 0 0 0 0 -0.7489 5.8036 2.9633 O 0 0 0 0 0 0 1.1030 5.3977 1.5167 C 0 0 0 0 0 0 1.7758 5.8929 0.3731 C 0 0 0 0 0 0 3.1104 5.5219 0.1161 C 0 0 0 0 0 0 3.7882 4.6648 1.0034 C 0 0 0 0 0 0 3.1332 4.1824 2.1521 C 0 0 0 0 0 0 1.7979 4.5507 2.4083 C 0 0 0 0 0 0 -1.5072 8.8541 2.3574 C 0 0 0 0 0 0 -1.4046 10.2562 2.5668 O 0 0 0 0 0 0 -0.0747 10.6693 2.8305 C 0 0 0 0 0 0 -6.6962 10.4691 2.2743 H 0 0 0 0 0 0 -7.3474 9.0691 3.1356 H 0 0 0 0 0 0 -6.1730 10.1202 3.9279 H 0 0 0 0 0 0 -3.7537 10.0988 3.2049 H 0 0 0 0 0 0 -4.4324 2.5942 -0.7275 H 0 0 0 0 0 0 -2.6453 1.2446 -2.3456 H 0 0 0 0 0 0 -0.6433 5.8024 -0.1444 H 0 0 0 0 0 0 1.2833 6.5628 -0.3165 H 0 0 0 0 0 0 3.6163 5.8965 -0.7623 H 0 0 0 0 0 0 4.8120 4.3813 0.8057 H 0 0 0 0 0 0 3.6542 3.5301 2.8381 H 0 0 0 0 0 0 1.3012 4.1786 3.2941 H 0 0 0 0 0 0 -1.1189 8.3295 3.2306 H 0 0 0 0 0 0 -0.8958 8.5889 1.4953 H 0 0 0 0 0 0 0.5868 10.4313 1.9964 H 0 0 0 0 0 0 -0.0496 11.7485 2.9814 H 0 0 0 0 0 0 0.3152 10.1954 3.7324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01426562 > 28.8979 > 8.19178e-05 > 1 > ZINC01426562-1690 $$$$ ZINC01427092 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.6786 -1.1912 -1.2416 C 0 0 0 0 0 0 0.1082 -0.9532 0.0476 C 0 0 0 0 0 0 -0.7671 -1.1678 1.1450 O 0 0 0 0 0 0 -0.2333 -1.1777 2.4165 C 0 0 0 0 0 0 1.0882 -0.7609 2.7144 C 0 0 0 0 0 0 1.5706 -0.8347 4.0349 C 0 0 0 0 0 0 0.7442 -1.2859 5.0801 C 0 0 0 0 0 0 -0.5751 -1.6850 4.7936 C 0 0 0 0 0 0 -1.0583 -1.6361 3.4705 C 0 0 0 0 0 0 -2.6740 -2.1547 3.1524 Cl 0 0 0 0 0 0 3.2659 -0.3773 4.3927 S 0 0 0 0 0 0 3.8037 0.3925 3.2631 O 0 0 0 0 0 0 3.3350 0.1472 5.7626 O 0 0 0 0 0 0 4.1033 -1.8717 4.4203 N 0 0 1 0 0 0 4.3169 -2.5729 3.1517 C 0 0 0 0 0 0 3.1323 -3.3946 2.7762 C 0 0 0 0 0 0 2.4253 -4.0334 3.7233 N 0 0 0 0 0 0 2.6628 -4.0095 4.7019 H 0 0 0 0 0 0 1.3365 -4.6092 3.0963 C 0 0 0 0 0 0 0.2392 -5.3676 3.5376 C 0 0 0 0 0 0 -0.7244 -5.7792 2.5950 C 0 0 0 0 0 0 -0.5783 -5.4356 1.2338 C 0 0 0 0 0 0 0.5322 -4.6787 0.8018 C 0 0 0 0 0 0 1.5058 -4.2507 1.7259 C 0 0 0 0 0 0 2.6465 -3.4849 1.5427 N 0 0 0 0 0 0 -0.0484 -1.0397 -2.1179 H 0 0 0 0 0 0 -1.0653 -2.2099 -1.2767 H 0 0 0 0 0 0 -1.5257 -0.5088 -1.3131 H 0 0 0 0 0 0 0.9559 -1.6388 0.0871 H 0 0 0 0 0 0 0.4930 0.0675 0.0634 H 0 0 0 0 0 0 1.7615 -0.4110 1.9474 H 0 0 0 0 0 0 1.1294 -1.3270 6.0886 H 0 0 0 0 0 0 -1.2201 -2.0378 5.5846 H 0 0 0 0 0 0 4.9691 -1.7576 4.9419 H 0 0 0 0 0 0 4.5442 -1.8625 2.3545 H 0 0 0 0 0 0 5.1797 -3.2328 3.2432 H 0 0 0 0 0 0 0.1258 -5.6254 4.5791 H 0 0 0 0 0 0 -1.5833 -6.3551 2.9135 H 0 0 0 0 0 0 -1.3260 -5.7485 0.5179 H 0 0 0 0 0 0 0.6408 -4.4066 -0.2359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC01427092 > -57.2304 > 0.000157226 > 1 > 14_R_11_15_34 > 14_R_11_15_34 > ZINC01427092-1691 $$$$ ZINC01427092 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2609 1.5092 -1.5717 C 0 0 0 0 0 0 0.3067 0.8508 -0.3136 C 0 0 0 0 0 0 -0.2541 1.5003 0.8178 O 0 0 0 0 0 0 0.2195 1.1774 2.0715 C 0 0 0 0 0 0 1.0426 0.0534 2.3314 C 0 0 0 0 0 0 1.4738 -0.2138 3.6451 C 0 0 0 0 0 0 1.1087 0.6280 4.7115 C 0 0 0 0 0 0 0.2892 1.7445 4.4587 C 0 0 0 0 0 0 -0.1573 2.0135 3.1492 C 0 0 0 0 0 0 -1.1722 3.3818 2.8769 Cl 0 0 0 0 0 0 2.4794 -1.6580 3.9744 S 0 0 0 0 0 0 2.8493 -2.3133 2.7097 O 0 0 0 0 0 0 3.4939 -1.3080 4.9720 O 0 0 0 0 0 0 1.3921 -2.7202 4.7652 N 0 0 2 0 0 0 0.3726 -3.4516 4.0163 C 0 0 0 0 0 0 0.9093 -4.7506 3.4983 C 0 0 0 0 0 0 0.3558 -5.9894 3.6343 N 0 0 0 0 0 0 -0.5175 -6.1780 4.1098 H 0 0 0 0 0 0 1.1875 -6.9381 3.0386 C 0 0 0 0 0 0 1.0685 -8.3190 2.9098 C 0 0 0 0 0 0 2.1191 -8.9839 2.2393 C 0 0 0 0 0 0 3.2303 -8.2792 1.7290 C 0 0 0 0 0 0 3.3395 -6.8782 1.8661 C 0 0 0 0 0 0 2.2981 -6.2357 2.5269 C 0 0 0 0 0 0 0.1399 1.0459 -2.4734 H 0 0 0 0 0 0 -1.3472 1.4222 -1.6039 H 0 0 0 0 0 0 -0.0117 2.5704 -1.6025 H 0 0 0 0 0 0 0.0518 -0.2098 -0.3093 H 0 0 0 0 0 0 1.3942 0.9433 -0.3103 H 0 0 0 0 0 0 1.3530 -0.6133 1.5423 H 0 0 0 0 0 0 1.4634 0.4222 5.7115 H 0 0 0 0 0 0 0.0014 2.4031 5.2661 H 0 0 0 0 0 0 1.1232 -2.3829 5.6898 H 0 0 0 0 0 0 -0.4801 -3.6410 4.6695 H 0 0 0 0 0 0 0.0123 -2.8435 3.1843 H 0 0 0 0 0 0 0.2266 -8.8770 3.2961 H 0 0 0 0 0 0 2.0762 -10.0595 2.1133 H 0 0 0 0 0 0 4.0164 -8.8277 1.2230 H 0 0 0 0 0 0 4.1974 -6.3482 1.4738 H 0 0 0 0 0 0 2.0856 -4.8977 2.8340 N 0 3 0 0 0 0 2.6912 -4.0952 2.6376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 40 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC01427092 > -20.2832 > 9.43292e-05 > 1 > 14_S_11_15_33 > 14_S_11_15_33 > ZINC01427092-1692 $$$$ ZINC01429402 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1467 1.5946 -0.1124 C 0 0 0 0 0 0 -0.1846 0.0691 -0.0107 C 0 0 0 0 0 0 0.3850 -0.4635 -1.1963 O 0 0 0 0 0 0 0.5779 -1.8273 -1.2970 C 0 0 0 0 0 0 0.0428 -2.7437 -0.3543 C 0 0 0 0 0 0 0.2217 -4.1307 -0.5099 C 0 0 0 0 0 0 0.9313 -4.6322 -1.6159 C 0 0 0 0 0 0 1.4724 -3.7334 -2.5549 C 0 0 0 0 0 0 1.3110 -2.3369 -2.4048 C 0 0 0 0 0 0 1.8963 -1.4862 -3.3838 N 0 0 0 0 0 0 2.5227 -0.3001 -3.0661 N 0 0 0 0 0 0 2.9289 0.1017 -4.2645 C 0 0 0 0 0 0 3.6293 1.2800 -4.5723 C 0 0 0 0 0 0 3.9702 1.5124 -5.9248 C 0 0 0 0 0 0 3.6111 0.5767 -6.9271 C 0 0 0 0 0 0 2.9070 -0.6019 -6.5885 C 0 0 0 0 0 0 2.5801 -0.8065 -5.2375 C 0 0 0 0 0 0 1.9301 -1.8414 -4.7168 N 0 0 0 0 0 0 1.1302 -6.1252 -1.7878 C 0 0 0 0 0 0 2.6955 -6.6122 -1.0070 S 0 0 0 0 0 0 2.6783 -8.3373 -1.3694 C 0 0 0 0 0 0 1.6884 -8.9773 -2.0069 N 0 0 0 0 0 0 1.9447 -10.3337 -2.1510 N 0 0 0 0 0 0 3.1192 -10.6734 -1.6202 C 0 0 0 0 0 0 4.0266 -9.3612 -0.8901 S 0 0 0 0 0 0 3.6041 -11.9656 -1.6346 N 0 0 0 0 0 0 0.8782 1.9501 -0.2218 H 0 0 0 0 0 0 -0.7134 1.9411 -0.9769 H 0 0 0 0 0 0 -0.5716 2.0582 0.7777 H 0 0 0 0 0 0 0.3799 -0.2541 0.8654 H 0 0 0 0 0 0 -1.2170 -0.2656 0.0999 H 0 0 0 0 0 0 -0.5215 -2.4077 0.5014 H 0 0 0 0 0 0 -0.1906 -4.8088 0.2237 H 0 0 0 0 0 0 2.0325 -4.1149 -3.3964 H 0 0 0 0 0 0 3.8957 1.9822 -3.7965 H 0 0 0 0 0 0 4.5082 2.4097 -6.1940 H 0 0 0 0 0 0 3.8766 0.7639 -7.9575 H 0 0 0 0 0 0 2.6268 -1.3241 -7.3407 H 0 0 0 0 0 0 0.3009 -6.6699 -1.3342 H 0 0 0 0 0 0 1.1471 -6.3796 -2.8487 H 0 0 0 0 0 0 3.1270 -12.6510 -2.2009 H 0 0 0 0 0 0 4.5693 -12.1521 -1.4106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01429402 > 22.5073 > 7.097e-05 > 1 > ZINC01429402-1693 $$$$ ZINC01430090 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.9880 0.6713 0.7669 C 0 0 0 0 0 0 0.8259 1.6008 1.0514 C 0 0 0 0 0 0 -0.4109 1.0778 1.4778 C 0 0 0 0 0 0 -1.4844 1.9458 1.7493 C 0 0 0 0 0 0 -1.3260 3.3359 1.5931 C 0 0 0 0 0 0 -0.0953 3.8724 1.1571 C 0 0 0 0 0 0 0.9847 2.9935 0.8970 C 0 0 0 0 0 0 -0.0080 5.2864 1.0413 N 0 0 0 0 0 0 0.8861 6.0326 0.3680 C 0 0 0 0 0 0 1.8116 5.5930 -0.3086 O 0 0 0 0 0 0 0.6539 7.5133 0.4683 C 0 0 0 0 0 0 -0.6288 8.0288 0.1720 C 0 0 0 0 0 0 -0.8789 9.4155 0.2140 C 0 0 0 0 0 0 0.1629 10.3126 0.5456 C 0 0 0 0 0 0 1.4407 9.8013 0.8434 C 0 0 0 0 0 0 1.6957 8.4155 0.8088 C 0 0 0 0 0 0 3.2867 7.8809 1.2264 Cl 0 0 0 0 0 0 -0.0657 12.0264 0.5822 Cl 0 0 0 0 0 0 -2.5417 9.9823 -0.1787 S 0 0 0 0 0 0 -3.3252 8.8361 -0.6639 O 0 0 0 0 0 0 -3.0275 10.7925 0.9460 O 0 0 0 0 0 0 -2.3155 11.0458 -1.5088 N 0 0 2 0 0 0 -1.8855 10.5121 -2.7998 C 0 0 0 0 0 0 -0.4100 10.3697 -3.0939 C 0 0 0 0 0 0 -1.2224 11.4383 -3.7898 C 0 0 0 0 0 0 2.6031 1.0584 -0.0462 H 0 0 0 0 0 0 2.6147 0.5701 1.6531 H 0 0 0 0 0 0 1.6364 -0.3197 0.4786 H 0 0 0 0 0 0 -0.5401 0.0119 1.6011 H 0 0 0 0 0 0 -2.4315 1.5436 2.0782 H 0 0 0 0 0 0 -2.1648 3.9824 1.8064 H 0 0 0 0 0 0 1.9486 3.3677 0.5854 H 0 0 0 0 0 0 -0.7384 5.8026 1.5024 H 0 0 0 0 0 0 -1.4300 7.3610 -0.1121 H 0 0 0 0 0 0 2.2394 10.4810 1.1030 H 0 0 0 0 0 0 -1.8517 11.9052 -1.2171 H 0 0 0 0 0 0 -2.5718 9.7520 -3.1714 H 0 0 0 0 0 0 0.3106 10.7063 -2.3517 H 0 0 0 0 0 0 -0.0969 9.5133 -3.6888 H 0 0 0 0 0 0 -1.4489 11.2894 -4.8442 H 0 0 0 0 0 0 -1.0539 12.4721 -3.4939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01430090 > 13.7072 > 5.55332e-05 > 1 > 22_S_19_23_36 > 22_S_19_23_36 > ZINC01430090-1694 $$$$ ZINC01430202 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.4781 -5.9781 -0.6559 C 0 0 0 0 0 0 2.4780 -5.8952 0.3320 C 0 0 0 0 0 0 1.4753 -4.9105 0.2396 C 0 0 0 0 0 0 1.4692 -4.0052 -0.8426 C 0 0 0 0 0 0 2.4734 -4.0901 -1.8302 C 0 0 0 0 0 0 3.4757 -5.0752 -1.7366 C 0 0 0 0 0 0 0.3934 -2.9416 -0.9400 C 0 0 0 0 0 0 0.8168 -1.6328 -0.2585 C 0 0 0 0 0 0 -0.2316 -0.6255 -0.3621 N 0 0 0 0 0 0 -0.1247 0.6068 0.1502 C 0 0 0 0 0 0 0.8720 0.9963 0.7501 O 0 0 0 0 0 0 -1.3222 1.4913 -0.0542 C 0 0 0 0 0 0 -2.6081 0.9794 0.2347 C 0 0 0 0 0 0 -3.7576 1.7821 0.0921 C 0 0 0 0 0 0 -3.6344 3.1238 -0.3376 C 0 0 0 0 0 0 -2.3550 3.6377 -0.6237 C 0 0 0 0 0 0 -1.2019 2.8381 -0.4888 C 0 0 0 0 0 0 0.3170 3.5477 -0.9144 Cl 0 0 0 0 0 0 -5.0026 4.1601 -0.5511 Cl 0 0 0 0 0 0 -5.3529 1.0298 0.4529 S 0 0 0 0 0 0 -5.1620 -0.4210 0.6034 O 0 0 0 0 0 0 -6.0033 1.8132 1.5113 O 0 0 0 0 0 0 -6.2646 1.2700 -0.9840 N 0 0 2 0 0 0 -5.9044 0.5534 -2.2059 C 0 0 0 0 0 0 -4.8925 1.1529 -3.1550 C 0 0 0 0 0 0 -6.3550 1.1063 -3.5358 C 0 0 0 0 0 0 4.2476 -6.7331 -0.5840 H 0 0 0 0 0 0 2.4809 -6.5869 1.1621 H 0 0 0 0 0 0 0.7140 -4.8538 1.0046 H 0 0 0 0 0 0 2.4822 -3.4001 -2.6618 H 0 0 0 0 0 0 4.2442 -5.1377 -2.4934 H 0 0 0 0 0 0 -0.5229 -3.3247 -0.4884 H 0 0 0 0 0 0 0.1686 -2.7654 -1.9929 H 0 0 0 0 0 0 1.7323 -1.2502 -0.7142 H 0 0 0 0 0 0 1.0420 -1.8138 0.7945 H 0 0 0 0 0 0 -1.0775 -0.8690 -0.8514 H 0 0 0 0 0 0 -2.7211 -0.0355 0.5887 H 0 0 0 0 0 0 -2.2545 4.6597 -0.9595 H 0 0 0 0 0 0 -6.5039 2.2533 -1.1070 H 0 0 0 0 0 0 -5.9138 -0.5259 -2.0580 H 0 0 0 0 0 0 -4.4758 2.1328 -2.9329 H 0 0 0 0 0 0 -4.2213 0.4698 -3.6726 H 0 0 0 0 0 0 -6.6526 0.3910 -4.3006 H 0 0 0 0 0 0 -6.9042 2.0461 -3.5422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01430202 > 5.61533 > 6.83058e-05 > 1 > 23_S_20_24_39 > 23_S_20_24_39 > ZINC01430202-1695 $$$$ ZINC01430699 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7998 2.2497 0.2888 C 0 0 0 0 0 0 -2.6505 2.3665 -0.6576 C 0 0 0 0 0 0 -1.3172 2.1033 -0.4516 C 0 0 0 0 0 0 -0.6426 2.3821 -1.6931 C 0 0 0 0 0 0 0.7008 2.3153 -2.1341 C 0 0 0 0 0 0 1.0552 2.6690 -3.4535 C 0 0 0 0 0 0 0.0687 3.0986 -4.3637 C 0 0 0 0 0 0 -1.2748 3.1747 -3.9540 C 0 0 0 0 0 0 -1.6159 2.8196 -2.6366 C 0 0 0 0 0 0 -2.8196 2.7942 -1.9638 N 0 0 0 0 0 0 -3.7045 3.0513 -2.3765 H 0 0 0 0 0 0 -2.4951 3.6996 -5.0565 Cl 0 0 0 0 0 0 -0.6892 1.6220 0.8198 C 0 0 0 0 0 0 -0.0908 2.7773 1.6359 C 0 0 0 0 0 0 0.4912 2.2800 2.8860 N 0 0 2 0 0 0 -0.3472 2.5382 4.3597 S 0 0 0 0 0 0 0.4886 1.9644 5.4216 O 0 0 0 0 0 0 -0.7436 3.9531 4.3861 O 0 0 0 0 0 0 -1.8125 1.5311 4.1654 C 0 0 0 0 0 0 -1.6869 0.1290 4.1318 C 0 0 0 0 0 0 -2.8312 -0.6692 3.9287 C 0 0 0 0 0 0 -4.0952 -0.0656 3.7609 C 0 0 0 0 0 0 -4.2084 1.3418 3.8066 C 0 0 0 0 0 0 -3.0694 2.1457 4.0079 C 0 0 0 0 0 0 -5.5393 1.9069 3.6223 C 0 0 0 0 0 0 -6.6003 1.1097 3.4111 C 0 0 0 0 0 0 -6.4655 -0.3655 3.3578 C 0 0 0 0 0 0 -7.4283 -1.0993 3.1542 O 0 0 0 0 0 0 -5.1989 -0.8644 3.5458 O 0 0 0 0 0 0 -3.6815 2.9401 1.1240 H 0 0 0 0 0 0 -4.7482 2.4749 -0.1995 H 0 0 0 0 0 0 -3.8671 1.2395 0.6940 H 0 0 0 0 0 0 1.4648 1.9854 -1.4458 H 0 0 0 0 0 0 2.0874 2.6100 -3.7705 H 0 0 0 0 0 0 0.3389 3.3695 -5.3745 H 0 0 0 0 0 0 -1.4264 1.0825 1.4124 H 0 0 0 0 0 0 0.0912 0.8950 0.5914 H 0 0 0 0 0 0 0.6870 3.2799 1.0597 H 0 0 0 0 0 0 -0.8522 3.5296 1.8501 H 0 0 0 0 0 0 1.4564 2.5820 3.0095 H 0 0 0 0 0 0 -0.7106 -0.3187 4.2521 H 0 0 0 0 0 0 -2.7401 -1.7454 3.8959 H 0 0 0 0 0 0 -3.1454 3.2231 4.0333 H 0 0 0 0 0 0 -5.6551 2.9801 3.6640 H 0 0 0 0 0 0 -7.5877 1.5259 3.2771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M END > ZINC01430699 > -9.85892 > 0.000124728 > 1 > 15_R_16_14_40 > 15_R_16_14_40 > ZINC01430699-1696 $$$$ ZINC01431440 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.7861 1.5914 2.3014 C 0 0 0 0 0 0 0.3538 2.4264 1.7562 C 0 0 0 0 0 0 1.4154 1.8099 1.0640 C 0 0 0 0 0 0 2.4736 2.5861 0.5540 C 0 0 0 0 0 0 2.4784 3.9881 0.7236 C 0 0 0 0 0 0 1.4166 4.5999 1.4227 C 0 0 0 0 0 0 0.3575 3.8247 1.9331 C 0 0 0 0 0 0 3.4828 4.7598 0.2650 N 0 0 0 0 0 0 4.1909 4.8241 -0.9106 C 0 0 0 0 0 0 4.9087 5.9231 -1.0210 N 0 0 0 0 0 0 5.5263 6.0030 -2.1971 C 0 0 0 0 0 0 5.5110 5.1067 -3.1799 N 0 0 0 0 0 0 4.7694 4.0658 -2.8759 C 0 0 0 0 0 0 4.0649 3.8402 -1.7892 N 0 0 0 0 0 0 4.7063 3.1026 -3.8308 N 0 0 0 0 0 0 6.2246 7.3169 -2.4997 C 0 0 0 0 0 0 5.1220 8.4243 -3.4447 S 0 0 0 0 0 0 3.5003 8.1581 -2.7774 C 0 0 0 0 0 0 2.6696 7.2769 -3.5009 C 0 0 0 0 0 0 1.3766 6.9671 -3.0483 C 0 0 0 0 0 0 0.8968 7.5520 -1.8661 C 0 0 0 0 0 0 1.7105 8.4452 -1.1445 C 0 0 0 0 0 0 3.0243 8.7680 -1.5766 C 0 0 0 0 0 0 3.8354 9.7152 -0.7389 C 0 0 0 0 0 0 5.0652 9.7834 -0.7275 O 0 0 0 0 0 0 3.0652 10.5060 0.0373 O 0 0 0 0 0 0 3.6804 11.4621 0.8830 C 0 0 0 0 0 0 -1.2193 2.0539 3.1887 H 0 0 0 0 0 0 -1.5691 1.4881 1.5499 H 0 0 0 0 0 0 -0.4407 0.5946 2.5772 H 0 0 0 0 0 0 1.4264 0.7395 0.9195 H 0 0 0 0 0 0 3.2816 2.0962 0.0300 H 0 0 0 0 0 0 1.3994 5.6702 1.5668 H 0 0 0 0 0 0 -0.4512 4.3095 2.4600 H 0 0 0 0 0 0 3.6068 5.6158 0.7762 H 0 0 0 0 0 0 3.9607 2.4336 -3.7404 H 0 0 0 0 0 0 5.0182 3.3629 -4.7507 H 0 0 0 0 0 0 6.5226 7.7998 -1.5694 H 0 0 0 0 0 0 7.1353 7.1373 -3.0707 H 0 0 0 0 0 0 3.0391 6.8186 -4.4071 H 0 0 0 0 0 0 0.7576 6.2789 -3.6054 H 0 0 0 0 0 0 -0.0958 7.3142 -1.5107 H 0 0 0 0 0 0 1.3082 8.8701 -0.2364 H 0 0 0 0 0 0 2.9202 12.0151 1.4343 H 0 0 0 0 0 0 4.3395 10.9763 1.6037 H 0 0 0 0 0 0 4.2663 12.1750 0.3011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01431440 > -193.76 > 0.000141389 > 1 > ZINC01431440-1697 $$$$ ZINC01431444 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.6107 -0.9576 0.0447 C 0 0 0 0 0 0 -1.1799 -1.1567 -0.1280 N 0 0 0 0 0 0 -0.4831 -2.3063 -0.2770 C 0 0 0 0 0 0 0.8346 -2.1013 -0.3743 N 0 0 0 0 0 0 1.0150 -0.7406 -0.3108 N 0 0 0 0 0 0 -0.2067 -0.2257 -0.1693 C 0 0 0 0 0 0 -0.5590 1.4923 -0.0436 S 0 0 0 0 0 0 1.1355 2.1294 -0.2114 C 0 0 0 0 0 0 1.1109 3.6383 -0.1422 C 0 0 0 0 0 0 0.9798 4.2774 -1.2987 N 0 0 0 0 0 0 0.9112 5.5766 -1.1260 C 0 0 0 0 0 0 0.9734 6.2682 -0.0124 N 0 0 0 0 0 0 1.1049 5.4946 1.0596 C 0 0 0 0 0 0 1.1855 4.1691 1.0710 N 0 0 0 0 0 0 1.1796 6.1421 2.2998 N 0 0 0 0 0 0 1.3729 5.3359 3.5072 C 0 0 0 0 0 0 1.1548 7.4771 2.5152 C 0 0 0 0 0 0 -0.0364 8.2103 2.3215 C 0 0 0 0 0 0 -0.0697 9.5957 2.5739 C 0 0 0 0 0 0 1.0868 10.2575 3.0296 C 0 0 0 0 0 0 2.2762 9.5316 3.2329 C 0 0 0 0 0 0 2.3093 8.1462 2.9798 C 0 0 0 0 0 0 0.7692 6.3042 -2.2634 N 0 0 0 0 0 0 -1.0586 -3.6494 -0.3225 C 0 0 0 0 0 0 -0.5046 -4.6762 0.4729 C 0 0 0 0 0 0 -1.0508 -5.9751 0.4402 C 0 0 0 0 0 0 -2.1513 -6.2555 -0.3911 C 0 0 0 0 0 0 -2.7039 -5.2388 -1.1924 C 0 0 0 0 0 0 -2.1585 -3.9395 -1.1607 C 0 0 0 0 0 0 -2.6769 -7.5017 -0.4218 F 0 0 0 0 0 0 -3.0704 -0.7466 -0.9209 H 0 0 0 0 0 0 -3.0702 -1.8449 0.4798 H 0 0 0 0 0 0 -2.7963 -0.1196 0.7171 H 0 0 0 0 0 0 1.7656 1.7325 0.5855 H 0 0 0 0 0 0 1.5642 1.8072 -1.1612 H 0 0 0 0 0 0 2.3282 4.8120 3.4622 H 0 0 0 0 0 0 1.3577 5.9385 4.4162 H 0 0 0 0 0 0 0.5817 4.5902 3.5947 H 0 0 0 0 0 0 -0.9265 7.7097 1.9695 H 0 0 0 0 0 0 -0.9837 10.1487 2.4156 H 0 0 0 0 0 0 1.0614 11.3205 3.2220 H 0 0 0 0 0 0 3.1649 10.0362 3.5824 H 0 0 0 0 0 0 3.2261 7.5976 3.1376 H 0 0 0 0 0 0 0.9589 7.2896 -2.1899 H 0 0 0 0 0 0 0.9684 5.8321 -3.1285 H 0 0 0 0 0 0 0.3446 -4.4652 1.1077 H 0 0 0 0 0 0 -0.6264 -6.7596 1.0491 H 0 0 0 0 0 0 -3.5439 -5.4626 -1.8335 H 0 0 0 0 0 0 -2.5809 -3.1687 -1.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01431444 > -205.332 > 0.000130712 > 1 > ZINC01431444-1698 $$$$ ZINC01431918 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5095 2.5367 -1.3869 C 0 0 0 0 0 0 3.0304 2.2849 0.0522 C 0 0 1 0 0 0 3.2017 1.2327 0.2917 H 0 0 0 0 0 0 3.8126 3.1322 1.0442 C 0 0 0 0 0 0 3.6282 4.5327 1.0943 C 0 0 0 0 0 0 4.3504 5.3114 2.0194 C 0 0 0 0 0 0 5.2610 4.6957 2.8991 C 0 0 0 0 0 0 5.4518 3.3015 2.8510 C 0 0 0 0 0 0 4.7307 2.5221 1.9254 C 0 0 0 0 0 0 1.6056 2.5568 0.1823 N 0 0 0 0 0 0 0.6210 1.7230 -0.1762 C 0 0 0 0 0 0 0.8203 0.6350 -0.7081 O 0 0 0 0 0 0 -0.7665 2.2185 0.1198 C 0 0 0 0 0 0 -1.1081 3.5439 -0.2344 C 0 0 0 0 0 0 -2.4029 4.0474 0.0013 C 0 0 0 0 0 0 -3.3864 3.2204 0.5917 C 0 0 0 0 0 0 -3.0517 1.8976 0.9397 C 0 0 0 0 0 0 -1.7562 1.3902 0.7128 C 0 0 0 0 0 0 -1.4311 -0.2296 1.2253 Cl 0 0 0 0 0 0 -4.9875 3.7796 0.9308 Cl 0 0 0 0 0 0 -2.7295 5.7595 -0.4489 S 0 0 0 0 0 0 -1.4530 6.4046 -0.7930 O 0 0 0 0 0 0 -3.8573 5.7827 -1.3894 O 0 0 0 0 0 0 -3.2773 6.4772 1.0132 N 0 0 2 0 0 0 -2.3481 6.6653 2.1258 C 0 0 0 0 0 0 -2.1521 5.5557 3.1333 C 0 0 0 0 0 0 -2.9008 6.8103 3.5225 C 0 0 0 0 0 0 2.9848 1.8964 -2.0970 H 0 0 0 0 0 0 3.3526 3.5716 -1.6915 H 0 0 0 0 0 0 4.5743 2.3220 -1.4825 H 0 0 0 0 0 0 2.9423 5.0188 0.4156 H 0 0 0 0 0 0 4.2100 6.3824 2.0513 H 0 0 0 0 0 0 5.8167 5.2930 3.6077 H 0 0 0 0 0 0 6.1530 2.8292 3.5240 H 0 0 0 0 0 0 4.8857 1.4529 1.8979 H 0 0 0 0 0 0 1.3571 3.4079 0.6591 H 0 0 0 0 0 0 -0.3770 4.1850 -0.7063 H 0 0 0 0 0 0 -3.7965 1.2628 1.3975 H 0 0 0 0 0 0 -4.2017 6.1314 1.2682 H 0 0 0 0 0 0 -1.4904 7.2715 1.8366 H 0 0 0 0 0 0 -2.7395 4.6453 3.0373 H 0 0 0 0 0 0 -1.1540 5.4225 3.5470 H 0 0 0 0 0 0 -2.3984 7.5085 4.1899 H 0 0 0 0 0 0 -3.9778 6.7323 3.6599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01431918 > 2_S_10_4_1_3 > -1.88716 > 8.59374e-05 > 1 > 2_S_10_4_1_3 > 24_S_21_25_39 > 2_S_10_4_1_3 > 24_S_21_25_39 > ZINC01431918-1699 $$$$ ZINC01431919 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5898 -0.9026 0.6192 C 0 0 0 0 0 0 -0.0550 0.1778 1.5028 C 0 0 2 0 0 0 0.1756 1.1554 1.0725 H 0 0 0 0 0 0 0.5095 0.1360 2.9146 C 0 0 0 0 0 0 0.1919 -0.9321 3.7840 C 0 0 0 0 0 0 0.7133 -0.9622 5.0920 C 0 0 0 0 0 0 1.5557 0.0737 5.5385 C 0 0 0 0 0 0 1.8792 1.1381 4.6755 C 0 0 0 0 0 0 1.3588 1.1684 3.3669 C 0 0 0 0 0 0 -1.5032 0.0249 1.5385 N 0 0 0 0 0 0 -2.3493 0.4516 0.5926 C 0 0 0 0 0 0 -1.9826 0.9868 -0.4495 O 0 0 0 0 0 0 -3.8030 0.2169 0.8886 C 0 0 0 0 0 0 -4.2145 -1.0669 1.3138 C 0 0 0 0 0 0 -5.5724 -1.3453 1.5679 C 0 0 0 0 0 0 -6.5467 -0.3361 1.3888 C 0 0 0 0 0 0 -6.1395 0.9443 0.9671 C 0 0 0 0 0 0 -4.7823 1.2306 0.7165 C 0 0 0 0 0 0 -4.3781 2.8430 0.2385 Cl 0 0 0 0 0 0 -8.2329 -0.6181 1.6500 Cl 0 0 0 0 0 0 -6.0032 -3.0095 2.1023 S 0 0 0 0 0 0 -4.8084 -3.8608 1.9959 O 0 0 0 0 0 0 -6.7346 -2.9093 3.3721 O 0 0 0 0 0 0 -7.1216 -3.5508 0.9158 N 0 0 2 0 0 0 -6.6661 -3.8015 -0.4502 C 0 0 0 0 0 0 -6.6619 -2.6720 -1.4544 C 0 0 0 0 0 0 -7.6758 -3.7876 -1.5717 C 0 0 0 0 0 0 0.3850 -1.9064 0.9918 H 0 0 0 0 0 0 1.6725 -0.7776 0.5849 H 0 0 0 0 0 0 0.2244 -0.8458 -0.4068 H 0 0 0 0 0 0 -0.4429 -1.7398 3.4495 H 0 0 0 0 0 0 0.4707 -1.7823 5.7526 H 0 0 0 0 0 0 1.9567 0.0503 6.5417 H 0 0 0 0 0 0 2.5278 1.9319 5.0173 H 0 0 0 0 0 0 1.6141 1.9908 2.7138 H 0 0 0 0 0 0 -1.8909 -0.3535 2.3874 H 0 0 0 0 0 0 -3.4870 -1.8576 1.4317 H 0 0 0 0 0 0 -6.8784 1.7212 0.8339 H 0 0 0 0 0 0 -8.0083 -3.0544 0.9945 H 0 0 0 0 0 0 -5.8605 -4.5343 -0.4791 H 0 0 0 0 0 0 -7.0379 -1.6969 -1.1528 H 0 0 0 0 0 0 -5.8543 -2.6520 -2.1843 H 0 0 0 0 0 0 -7.5393 -4.5071 -2.3774 H 0 0 0 0 0 0 -8.7111 -3.5552 -1.3290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01431919 > 2_R_10_4_1_3 > -2.10107 > 5.96359e-05 > 1 > 2_R_10_4_1_3 > 24_S_21_25_39 > 2_R_10_4_1_3 > 24_S_21_25_39 > ZINC01431919-1700 $$$$ ZINC01432376 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0297 0.8466 0.1961 C 0 0 0 0 0 0 -0.6611 1.3655 1.3224 O 0 0 0 0 0 0 -0.8830 2.7273 1.3887 C 0 0 0 0 0 0 -0.5591 3.6157 0.3289 C 0 0 0 0 0 0 -0.8400 4.9916 0.4215 C 0 0 0 0 0 0 -1.4632 5.5040 1.5707 C 0 0 0 0 0 0 -1.7847 4.6318 2.6230 C 0 0 0 0 0 0 -1.4873 3.2339 2.5734 C 0 0 0 0 0 0 -1.9315 2.6870 3.8326 C 0 0 0 0 0 0 -2.5280 3.6813 4.5671 C 0 0 0 0 0 0 -2.4132 4.8535 3.8353 N 0 0 0 0 0 0 -2.7621 5.7296 4.1935 H 0 0 0 0 0 0 -3.1798 3.6929 5.8800 C 0 0 0 0 0 0 -3.3416 2.6769 6.5557 O 0 0 0 0 0 0 -3.5808 4.9256 6.2479 O 0 0 0 0 0 0 -4.2264 5.0905 7.4982 C 0 0 0 0 0 0 -1.8159 1.3355 4.2336 N 0 0 0 0 0 0 -0.6521 0.6892 4.3903 C 0 0 0 0 0 0 0.4495 1.2264 4.2838 O 0 0 0 0 0 0 -0.7418 -0.7847 4.7609 C 0 0 0 0 0 0 -0.9442 -1.5941 3.5614 N 0 0 0 0 0 0 0.1027 -1.9692 2.6769 C 0 0 0 0 0 0 1.4549 -1.5718 2.7403 C 0 0 0 0 0 0 2.3480 -2.0496 1.7555 C 0 0 0 0 0 0 1.8953 -2.9110 0.7282 C 0 0 0 0 0 0 0.5407 -3.3043 0.6708 C 0 0 0 0 0 0 -0.3314 -2.8162 1.6581 C 0 0 0 0 0 0 -2.0279 -3.1710 1.7705 S 0 0 0 0 0 0 -2.1846 -2.1532 3.2522 C 0 0 0 0 0 0 -3.2463 -2.0017 3.8550 O 0 0 0 0 0 0 0.1523 -0.2290 0.3097 H 0 0 0 0 0 0 1.0252 1.2828 0.1048 H 0 0 0 0 0 0 -0.5282 1.0133 -0.7260 H 0 0 0 0 0 0 -0.0950 3.2632 -0.5792 H 0 0 0 0 0 0 -0.5859 5.6501 -0.3973 H 0 0 0 0 0 0 -1.6939 6.5564 1.6389 H 0 0 0 0 0 0 -5.1440 4.5022 7.5423 H 0 0 0 0 0 0 -3.5747 4.7794 8.3158 H 0 0 0 0 0 0 -4.4856 6.1383 7.6486 H 0 0 0 0 0 0 -2.6663 0.8485 4.4805 H 0 0 0 0 0 0 0.1771 -1.0902 5.2606 H 0 0 0 0 0 0 -1.5431 -0.9346 5.4862 H 0 0 0 0 0 0 1.8097 -0.9038 3.5124 H 0 0 0 0 0 0 3.3860 -1.7495 1.7869 H 0 0 0 0 0 0 2.5901 -3.2684 -0.0182 H 0 0 0 0 0 0 0.1821 -3.9603 -0.1090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01432376 > 14.6599 > 0.000123565 > 1 > ZINC01432376-1701 $$$$ ZINC01432698 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -11.2533 -3.4315 -6.2666 C 0 0 0 0 0 0 -10.3360 -3.5458 -5.0869 C 0 0 0 0 0 0 -10.3588 -2.8448 -3.8549 C 0 0 0 0 0 0 -9.3141 -3.3123 -3.1145 C 0 0 0 0 0 0 -8.6837 -4.2507 -3.9239 N 0 0 0 0 0 0 -9.3325 -4.4085 -5.1096 N 0 0 0 0 0 0 -7.5256 -5.0964 -3.6519 C 0 0 0 0 0 0 -6.3617 -4.3499 -3.0735 C 0 0 0 0 0 0 -5.6830 -3.3795 -3.7437 N 0 0 0 0 0 0 -4.7623 -3.0173 -2.8488 C 0 0 0 0 0 0 -4.8612 -3.7139 -1.6836 O 0 0 0 0 0 0 -5.9311 -4.6055 -1.8435 N 0 0 0 0 0 0 -3.6788 -1.9816 -2.9495 C 0 0 0 0 0 0 -3.5274 -1.2864 -3.9539 O 0 0 0 0 0 0 -2.8988 -1.8799 -1.8648 N 0 0 0 0 0 0 -1.7910 -0.9451 -1.7325 C 0 0 0 0 0 0 -1.0461 -1.1654 -0.4088 C 0 0 0 0 0 0 0.0910 -0.2060 -0.2437 C 0 0 0 0 0 0 1.4143 -0.4592 -0.5036 C 0 0 0 0 0 0 2.1524 0.6809 -0.2307 N 0 0 0 0 0 0 3.1530 0.7412 -0.3474 H 0 0 0 0 0 0 1.3346 1.6998 0.2108 C 0 0 0 0 0 0 0.0159 1.1580 0.2104 C 0 0 0 0 0 0 -1.0334 2.0108 0.6261 C 0 0 0 0 0 0 -0.7801 3.3402 1.0240 C 0 0 0 0 0 0 0.5338 3.8472 1.0146 C 0 0 0 0 0 0 1.5986 3.0228 0.6057 C 0 0 0 0 0 0 -8.8750 -2.9549 -1.7314 C 0 0 0 0 0 0 -11.6177 -1.5177 -3.3268 Br 0 0 0 0 0 0 -11.5455 -4.4151 -6.6340 H 0 0 0 0 0 0 -12.1628 -2.8896 -6.0081 H 0 0 0 0 0 0 -10.7685 -2.8985 -7.0840 H 0 0 0 0 0 0 -7.2050 -5.5771 -4.5768 H 0 0 0 0 0 0 -7.8342 -5.8898 -2.9709 H 0 0 0 0 0 0 -3.1160 -2.5022 -1.0995 H 0 0 0 0 0 0 -2.1742 0.0758 -1.7868 H 0 0 0 0 0 0 -1.1062 -1.0693 -2.5740 H 0 0 0 0 0 0 -0.6762 -2.1903 -0.3595 H 0 0 0 0 0 0 -1.7384 -1.0540 0.4268 H 0 0 0 0 0 0 1.8892 -1.3623 -0.8634 H 0 0 0 0 0 0 -2.0445 1.6342 0.6368 H 0 0 0 0 0 0 -1.5979 3.9745 1.3372 H 0 0 0 0 0 0 0.7226 4.8672 1.3199 H 0 0 0 0 0 0 2.6070 3.4068 0.5955 H 0 0 0 0 0 0 -7.9830 -2.3292 -1.7577 H 0 0 0 0 0 0 -9.6537 -2.3999 -1.2083 H 0 0 0 0 0 0 -8.6548 -3.8465 -1.1446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01432698 > 30.9281 > 9.1859e-05 > 1 > ZINC01432698-1702 $$$$ ZINC01432812 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.8186 -0.0951 8.0291 C 0 0 0 0 0 0 4.4937 -0.5630 6.7499 C 0 0 0 0 0 0 3.9464 -0.6368 5.5088 C 0 0 0 0 0 0 4.7601 -1.1425 4.3118 C 0 0 2 0 0 0 4.2741 -2.0554 3.9649 H 0 0 0 0 0 0 6.1535 -1.5701 4.7360 C 0 0 0 0 0 0 6.5823 -1.4647 6.0119 C 0 0 0 0 0 0 5.7889 -0.9525 7.0069 O 0 0 0 0 0 0 7.8267 -1.8360 6.4843 N 0 0 0 0 0 0 6.9835 -2.1195 3.7108 C 0 0 0 0 0 0 7.6718 -2.5920 2.9067 N 0 0 0 0 0 0 4.8156 -0.1645 3.1718 C 0 0 0 0 0 0 4.2872 -0.3206 1.9172 C 0 0 0 0 0 0 4.4681 0.8166 1.0737 C 0 0 0 0 0 0 5.1670 1.8152 1.7023 C 0 0 0 0 0 0 5.5878 1.3911 3.3371 S 0 0 0 0 0 0 3.9359 0.9152 -0.3260 C 0 0 0 0 0 0 2.5239 0.5806 -0.3642 N 0 0 0 0 0 0 1.9402 -0.3915 -1.0922 C 0 0 0 0 0 0 0.6222 -0.5305 -0.9832 N 0 0 0 0 0 0 0.3120 0.4754 -0.0875 C 0 0 0 0 0 0 1.4781 1.1909 0.3213 C 0 0 0 0 0 0 1.4024 2.2563 1.2381 C 0 0 0 0 0 0 0.1469 2.6285 1.7592 C 0 0 0 0 0 0 -1.0164 1.9337 1.3661 C 0 0 0 0 0 0 -0.9330 0.8625 0.4505 C 0 0 0 0 0 0 2.5298 -0.2329 5.2511 C 0 0 0 0 0 0 1.8904 0.5628 5.9419 O 0 0 0 0 0 0 2.0161 -0.8215 4.1529 O 0 0 0 0 0 0 0.7062 -0.4839 3.7302 C 0 0 0 0 0 0 4.4657 -0.2562 8.8916 H 0 0 0 0 0 0 3.5927 0.9701 7.9733 H 0 0 0 0 0 0 2.8899 -0.6399 8.2004 H 0 0 0 0 0 0 8.5662 -2.1869 5.8892 H 0 0 0 0 0 0 8.0796 -1.6831 7.4511 H 0 0 0 0 0 0 3.7510 -1.1984 1.5853 H 0 0 0 0 0 0 5.4552 2.7819 1.3146 H 0 0 0 0 0 0 4.4829 0.2441 -0.9897 H 0 0 0 0 0 0 4.0564 1.9226 -0.7261 H 0 0 0 0 0 0 2.5154 -1.0409 -1.7376 H 0 0 0 0 0 0 2.3007 2.7699 1.5465 H 0 0 0 0 0 0 0.0757 3.4441 2.4674 H 0 0 0 0 0 0 -1.9774 2.2237 1.7692 H 0 0 0 0 0 0 -1.8200 0.3290 0.1456 H 0 0 0 0 0 0 0.6103 0.5924 3.5860 H 0 0 0 0 0 0 0.4806 -0.9746 2.7835 H 0 0 0 0 0 0 -0.0323 -0.8016 4.4669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01432812 > 4_S_12_3_6_5 > 33.509 > 0.000154631 > 1 > 4_S_12_3_6_5 > 4_S_12_3_6_5 > ZINC01432812-1703 $$$$ ZINC01436611 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7165 1.8377 2.6517 C 0 0 0 0 0 0 2.4627 2.1831 1.2228 C 0 0 0 0 0 0 1.4639 1.9089 0.3347 C 0 0 0 0 0 0 1.8540 2.5096 -0.8964 C 0 0 0 0 0 0 2.9907 3.1708 -0.7276 N 0 0 0 0 0 0 3.3891 2.9601 0.6018 O 0 0 0 0 0 0 1.2041 2.5070 -2.2120 C 0 0 0 0 0 0 0.7251 1.3039 -2.7759 C 0 0 0 0 0 0 0.0702 1.3105 -4.0232 C 0 0 0 0 0 0 -0.1043 2.5218 -4.7195 C 0 0 0 0 0 0 0.3803 3.7243 -4.1701 C 0 0 0 0 0 0 1.0331 3.7154 -2.9214 C 0 0 0 0 0 0 0.2433 1.0913 0.6151 C 0 0 0 0 0 0 0.2716 0.1868 1.4477 O 0 0 0 0 0 0 -0.8677 1.4576 -0.0417 N 0 0 0 0 0 0 -2.0482 0.8052 0.0538 N 0 0 0 0 0 0 -3.0095 1.2098 -0.6970 C 0 0 0 0 0 0 -4.3519 0.5893 -0.7005 C 0 0 0 0 0 0 -5.3027 1.1409 -1.5849 C 0 0 0 0 0 0 -6.6034 0.6170 -1.6589 C 0 0 0 0 0 0 -6.9764 -0.4678 -0.8493 C 0 0 0 0 0 0 -6.0455 -1.0434 0.0481 C 0 0 0 0 0 0 -4.7351 -0.5120 0.1190 C 0 0 0 0 0 0 -3.8625 -1.0944 0.9973 O 0 0 0 0 0 0 -6.3434 -2.1102 0.8722 O 0 0 0 0 0 0 -7.6498 -2.6632 0.8263 C 0 0 0 0 0 0 -7.8623 1.3817 -2.8621 Br 0 0 0 0 0 0 2.8306 0.7602 2.7704 H 0 0 0 0 0 0 3.6247 2.3173 3.0165 H 0 0 0 0 0 0 1.8860 2.1590 3.2799 H 0 0 0 0 0 0 0.8636 0.3690 -2.2507 H 0 0 0 0 0 0 -0.2902 0.3847 -4.4491 H 0 0 0 0 0 0 -0.5995 2.5272 -5.6804 H 0 0 0 0 0 0 0.2577 4.6535 -4.7084 H 0 0 0 0 0 0 1.4091 4.6388 -2.5027 H 0 0 0 0 0 0 -0.8365 2.2307 -0.6892 H 0 0 0 0 0 0 -2.8455 2.0501 -1.3744 H 0 0 0 0 0 0 -5.0455 1.9757 -2.2206 H 0 0 0 0 0 0 -7.9850 -0.8398 -0.9370 H 0 0 0 0 0 0 -3.0052 -0.6825 0.9880 H 0 0 0 0 0 0 -8.4047 -1.9283 1.1088 H 0 0 0 0 0 0 -7.8808 -3.0601 -0.1631 H 0 0 0 0 0 0 -7.7138 -3.4890 1.5348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01436611 > 10.6008 > 0.000131834 > 1 > ZINC01436611-1704 $$$$ ZINC01438241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.1276 10.5206 -1.1659 C 0 0 0 0 0 0 -9.2740 10.0741 0.2945 C 0 0 0 0 0 0 -9.6453 8.6620 0.4011 N 0 0 0 0 0 0 -11.0921 8.4623 0.5048 C 0 0 0 0 0 0 -11.5582 8.3855 1.9643 C 0 0 0 0 0 0 -8.7403 7.6392 0.4132 C 0 0 0 0 0 0 -7.3684 7.8714 0.1514 C 0 0 0 0 0 0 -6.4347 6.8182 0.1600 C 0 0 0 0 0 0 -6.8370 5.4963 0.4377 C 0 0 0 0 0 0 -8.2023 5.2505 0.7019 C 0 0 0 0 0 0 -9.1352 6.3058 0.6863 C 0 0 0 0 0 0 -8.6373 3.9865 0.9869 O 0 0 0 0 0 0 -5.8747 4.3772 0.4357 C 0 0 0 0 0 0 -4.6356 4.3076 0.9751 C 0 0 0 0 0 0 -3.9311 5.2697 1.8040 C 0 0 0 0 0 0 -4.2758 6.3785 2.1992 O 0 0 0 0 0 0 -2.7634 4.7081 2.0906 N 0 0 0 0 0 0 -2.6337 3.4461 1.5192 N 0 0 0 0 0 0 -3.7602 3.1577 0.8422 C 0 0 0 0 0 0 -3.9975 2.1106 0.2403 O 0 0 0 0 0 0 -1.4676 2.6491 1.7177 C 0 0 0 0 0 0 -1.0285 1.7274 0.7370 C 0 0 0 0 0 0 0.1362 0.9629 0.9455 C 0 0 0 0 0 0 0.8785 1.1118 2.1310 C 0 0 0 0 0 0 0.4536 2.0300 3.1120 C 0 0 0 0 0 0 -0.7109 2.7953 2.9045 C 0 0 0 0 0 0 1.3503 2.2299 4.5732 Cl 0 0 0 0 0 0 1.9974 0.3730 2.3185 F 0 0 0 0 0 0 -8.8500 11.5731 -1.2219 H 0 0 0 0 0 0 -8.3623 9.9475 -1.6888 H 0 0 0 0 0 0 -10.0637 10.3959 -1.7104 H 0 0 0 0 0 0 -10.0287 10.6918 0.7841 H 0 0 0 0 0 0 -8.3552 10.2672 0.8491 H 0 0 0 0 0 0 -11.6140 9.2793 0.0041 H 0 0 0 0 0 0 -11.3909 7.5663 -0.0404 H 0 0 0 0 0 0 -11.0829 7.5621 2.4971 H 0 0 0 0 0 0 -11.3248 9.3050 2.5010 H 0 0 0 0 0 0 -12.6365 8.2354 2.0179 H 0 0 0 0 0 0 -6.9993 8.8597 -0.0709 H 0 0 0 0 0 0 -5.4009 7.0396 -0.0568 H 0 0 0 0 0 0 -10.1625 6.0614 0.9027 H 0 0 0 0 0 0 -7.9278 3.3697 1.0754 H 0 0 0 0 0 0 -6.1931 3.5276 -0.1527 H 0 0 0 0 0 0 -1.9773 5.0632 2.6101 H 0 0 0 0 0 0 -1.5746 1.5962 -0.1868 H 0 0 0 0 0 0 0.4653 0.2591 0.1951 H 0 0 0 0 0 0 -1.0180 3.4798 3.6806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC01438241 > 12.3873 > 7.60138e-05 > 1 > ZINC01438241-1705 $$$$ ZINC01439470 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 13.0027 -2.4375 -1.4072 C 0 0 0 0 0 0 11.5060 -2.2907 -1.1690 C 0 0 0 0 0 0 10.8266 -3.2977 -0.9943 O 0 0 0 0 0 0 11.0331 -1.0323 -1.1835 N 0 0 0 0 0 0 9.7035 -0.5637 -0.9931 C 0 0 0 0 0 0 9.4246 0.7621 -1.3846 C 0 0 0 0 0 0 8.1371 1.3050 -1.2140 C 0 0 0 0 0 0 7.1006 0.5331 -0.6497 C 0 0 0 0 0 0 7.3833 -0.7896 -0.2341 C 0 0 0 0 0 0 8.6713 -1.3324 -0.4050 C 0 0 0 0 0 0 5.8353 1.1639 -0.4935 N 0 0 0 0 0 0 4.6158 0.6076 -0.3197 C 0 0 0 0 0 0 4.4370 -0.6099 -0.2900 O 0 0 0 0 0 0 3.5289 1.5815 -0.1880 C 0 0 0 0 0 0 2.2626 1.1475 0.0107 C 0 0 0 0 0 0 1.0354 1.9448 0.2002 C 0 0 0 0 0 0 -0.1864 1.3938 -0.2369 C 0 0 0 0 0 0 -1.3914 2.1112 -0.1105 C 0 0 0 0 0 0 -1.4009 3.4079 0.4595 C 0 0 0 0 0 0 -0.1772 3.9611 0.8962 C 0 0 0 0 0 0 1.0257 3.2403 0.7649 C 0 0 0 0 0 0 -0.1355 5.5349 1.6066 Cl 0 0 0 0 0 0 -2.5409 4.1686 0.6169 O 0 0 0 0 0 0 -3.7802 3.6289 0.1831 C 0 0 0 0 0 0 3.8672 2.9625 -0.2985 C 0 0 0 0 0 0 4.2228 4.0596 -0.3979 N 0 0 0 0 0 0 13.5676 -1.8892 -0.6534 H 0 0 0 0 0 0 13.2935 -3.4871 -1.3510 H 0 0 0 0 0 0 13.2724 -2.0640 -2.3949 H 0 0 0 0 0 0 11.7151 -0.3242 -1.3997 H 0 0 0 0 0 0 10.1952 1.3768 -1.8260 H 0 0 0 0 0 0 7.9550 2.3226 -1.5286 H 0 0 0 0 0 0 6.6333 -1.4119 0.2303 H 0 0 0 0 0 0 8.8418 -2.3428 -0.0650 H 0 0 0 0 0 0 5.8634 2.1701 -0.5710 H 0 0 0 0 0 0 2.1012 0.0785 0.0623 H 0 0 0 0 0 0 -0.2077 0.4082 -0.6808 H 0 0 0 0 0 0 -2.2975 1.6423 -0.4613 H 0 0 0 0 0 0 1.9280 3.7023 1.1335 H 0 0 0 0 0 0 -3.7743 3.4272 -0.8888 H 0 0 0 0 0 0 -4.0284 2.7145 0.7235 H 0 0 0 0 0 0 -4.5732 4.3510 0.3773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 3 0 0 0 M END > ZINC01439470 > 12.3359 > 8.25898e-05 > 1 > ZINC01439470-1706 $$$$ ZINC01439816 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7797 0.7304 -1.2258 C 0 0 0 0 0 0 -0.7056 1.2229 -0.2775 C 0 0 0 0 0 0 -0.2093 0.3726 0.7311 C 0 0 0 0 0 0 0.7861 0.8345 1.6126 C 0 0 0 0 0 0 1.2882 2.1441 1.4891 C 0 0 0 0 0 0 0.8007 3.0014 0.4789 C 0 0 0 0 0 0 -0.2024 2.5353 -0.3974 C 0 0 0 0 0 0 1.2487 4.2636 0.3435 N 0 0 0 0 0 0 2.4762 4.8853 0.5433 C 0 0 0 0 0 0 3.5700 4.2906 1.0304 N 0 0 0 0 0 0 4.6444 5.1638 1.1181 N 0 0 0 0 0 0 4.3326 6.3934 0.6933 C 0 0 0 0 0 0 2.6747 6.5821 0.1391 S 0 0 0 0 0 0 5.4463 7.7589 0.6532 S 0 0 0 0 0 0 6.8666 7.0053 1.5218 C 0 0 0 0 0 0 8.0549 7.9458 1.7153 C 0 0 0 0 0 0 8.8710 7.7130 2.6036 O 0 0 0 0 0 0 8.1459 8.9809 0.8657 N 0 0 0 0 0 0 9.0684 10.0544 0.9341 C 0 0 0 0 0 0 8.5614 11.3603 1.1473 C 0 0 0 0 0 0 9.4445 12.4586 1.1876 C 0 0 0 0 0 0 10.8250 12.2654 1.0058 C 0 0 0 0 0 0 11.3289 10.9739 0.7708 C 0 0 0 0 0 0 10.4601 9.8641 0.7211 C 0 0 0 0 0 0 11.0507 8.4958 0.4235 C 0 0 0 0 0 0 7.0747 11.5974 1.3541 C 0 0 0 0 0 0 -2.7671 0.9904 -0.8438 H 0 0 0 0 0 0 -1.6627 1.1788 -2.2128 H 0 0 0 0 0 0 -1.7311 -0.3528 -1.3424 H 0 0 0 0 0 0 -0.5886 -0.6341 0.8348 H 0 0 0 0 0 0 1.1666 0.1854 2.3873 H 0 0 0 0 0 0 2.0462 2.4801 2.1813 H 0 0 0 0 0 0 -0.5898 3.1789 -1.1735 H 0 0 0 0 0 0 0.6026 4.8559 -0.1523 H 0 0 0 0 0 0 6.5421 6.6563 2.5030 H 0 0 0 0 0 0 7.2120 6.1314 0.9688 H 0 0 0 0 0 0 7.3436 9.1081 0.2678 H 0 0 0 0 0 0 9.0691 13.4563 1.3621 H 0 0 0 0 0 0 11.4986 13.1093 1.0415 H 0 0 0 0 0 0 12.3905 10.8394 0.6231 H 0 0 0 0 0 0 10.4000 7.9190 -0.2331 H 0 0 0 0 0 0 12.0194 8.5835 -0.0681 H 0 0 0 0 0 0 11.1926 7.9382 1.3494 H 0 0 0 0 0 0 6.7104 11.0072 2.1958 H 0 0 0 0 0 0 6.8632 12.6456 1.5658 H 0 0 0 0 0 0 6.5148 11.3141 0.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01439816 > -13.9837 > 5.6925e-05 > 1 > ZINC01439816-1707 $$$$ ZINC01441094 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -12.9308 4.6636 9.4341 C 0 0 0 0 0 0 -12.7943 5.9240 8.5756 C 0 0 0 0 0 0 -11.8771 5.6744 7.5249 O 0 0 0 0 0 0 -11.5982 6.6533 6.6428 C 0 0 0 0 0 0 -12.1070 7.7747 6.6883 O 0 0 0 0 0 0 -10.6115 6.2386 5.6028 C 0 0 0 0 0 0 -10.2130 7.1695 4.6168 C 0 0 0 0 0 0 -9.2797 6.8115 3.6242 C 0 0 0 0 0 0 -8.7162 5.5198 3.6107 C 0 0 0 0 0 0 -9.1286 4.5757 4.5774 C 0 0 0 0 0 0 -10.0607 4.9349 5.5704 C 0 0 0 0 0 0 -7.8206 5.1867 2.5591 N 0 0 0 0 0 0 -6.6037 4.5863 2.6339 C 0 0 0 0 0 0 -5.7765 4.1723 4.0292 S 0 0 0 0 0 0 -6.1409 4.3968 1.3713 N 0 0 0 0 0 0 -4.8374 3.8210 1.0221 C 0 0 0 0 0 0 -4.8549 2.2829 1.0283 C 0 0 0 0 0 0 -3.5095 1.7115 0.7282 C 0 0 0 0 0 0 -2.6465 1.4105 1.7146 N 0 0 0 0 0 0 -2.8338 1.5326 2.6979 H 0 0 0 0 0 0 -1.4942 0.9374 1.1128 C 0 0 0 0 0 0 -0.2594 0.4674 1.5929 C 0 0 0 0 0 0 0.7192 0.0548 0.6658 C 0 0 0 0 0 0 0.4552 0.1169 -0.7195 C 0 0 0 0 0 0 -0.7886 0.5922 -1.1897 C 0 0 0 0 0 0 -1.7832 1.0098 -0.2821 C 0 0 0 0 0 0 -3.0563 1.5082 -0.5071 N 0 0 0 0 0 0 -13.2964 3.8240 8.8426 H 0 0 0 0 0 0 -11.9715 4.3785 9.8666 H 0 0 0 0 0 0 -13.6316 4.8265 10.2530 H 0 0 0 0 0 0 -12.4420 6.7580 9.1844 H 0 0 0 0 0 0 -13.7639 6.2053 8.1620 H 0 0 0 0 0 0 -10.6241 8.1696 4.6201 H 0 0 0 0 0 0 -8.9922 7.5432 2.8834 H 0 0 0 0 0 0 -8.7298 3.5714 4.5675 H 0 0 0 0 0 0 -10.3455 4.1947 6.3042 H 0 0 0 0 0 0 -8.0966 5.5354 1.6568 H 0 0 0 0 0 0 -6.7219 4.6718 0.5955 H 0 0 0 0 0 0 -4.0621 4.1933 1.6936 H 0 0 0 0 0 0 -4.5584 4.1696 0.0271 H 0 0 0 0 0 0 -5.5614 1.9122 0.2848 H 0 0 0 0 0 0 -5.1921 1.8979 1.9909 H 0 0 0 0 0 0 -0.0610 0.4224 2.6527 H 0 0 0 0 0 0 1.6758 -0.3104 1.0153 H 0 0 0 0 0 0 1.2101 -0.2009 -1.4256 H 0 0 0 0 0 0 -0.9961 0.6430 -2.2467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC01441094 > -1.05337 > 6.58771e-05 > 1 > ZINC01441094-1708 $$$$ ZINC01441094 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -12.4609 6.6371 9.9775 C 0 0 0 0 0 0 -12.7972 7.0974 8.5564 C 0 0 0 0 0 0 -11.9101 6.4752 7.6426 O 0 0 0 0 0 0 -12.0223 6.7404 6.3272 C 0 0 0 0 0 0 -12.8686 7.5011 5.8552 O 0 0 0 0 0 0 -11.0160 6.0150 5.4968 C 0 0 0 0 0 0 -11.0102 6.2045 4.0964 C 0 0 0 0 0 0 -10.0717 5.5392 3.2837 C 0 0 0 0 0 0 -9.1109 4.6844 3.8604 C 0 0 0 0 0 0 -9.1265 4.4697 5.2570 C 0 0 0 0 0 0 -10.0648 5.1366 6.0689 C 0 0 0 0 0 0 -8.2196 3.9939 2.9950 N 0 0 0 0 0 0 -6.8697 3.8691 3.0914 C 0 0 0 0 0 0 -5.8696 4.5924 4.2202 S 0 0 0 0 0 0 -6.4268 3.0699 2.0861 N 0 0 0 0 0 0 -5.0149 2.7312 1.8840 C 0 0 0 0 0 0 -4.7583 2.0051 0.5550 C 0 0 0 0 0 0 -3.3012 1.6983 0.3707 C 0 0 0 0 0 0 -2.7722 0.5028 -0.0208 N 0 0 0 0 0 0 -3.3178 -0.3274 -0.2188 H 0 0 0 0 0 0 -1.3841 0.6044 -0.0940 C 0 0 0 0 0 0 -0.4078 -0.3274 -0.4339 C 0 0 0 0 0 0 0.9312 0.1205 -0.4028 C 0 0 0 0 0 0 1.2557 1.4464 -0.0453 C 0 0 0 0 0 0 0.2555 2.3828 0.2963 C 0 0 0 0 0 0 -1.0595 1.9292 0.2623 C 0 0 0 0 0 0 -12.5621 5.5560 10.0742 H 0 0 0 0 0 0 -11.4386 6.9055 10.2451 H 0 0 0 0 0 0 -13.1289 7.1015 10.7030 H 0 0 0 0 0 0 -12.7066 8.1821 8.4807 H 0 0 0 0 0 0 -13.8273 6.8358 8.3096 H 0 0 0 0 0 0 -11.7317 6.8677 3.6389 H 0 0 0 0 0 0 -10.0927 5.7050 2.2165 H 0 0 0 0 0 0 -8.4182 3.7968 5.7187 H 0 0 0 0 0 0 -10.0438 4.9631 7.1353 H 0 0 0 0 0 0 -8.6576 3.6432 2.1602 H 0 0 0 0 0 0 -7.1108 2.6562 1.4719 H 0 0 0 0 0 0 -4.6777 2.1154 2.7203 H 0 0 0 0 0 0 -4.4259 3.6495 1.9072 H 0 0 0 0 0 0 -5.0955 2.6185 -0.2823 H 0 0 0 0 0 0 -5.3308 1.0771 0.5199 H 0 0 0 0 0 0 -0.6373 -1.3479 -0.7095 H 0 0 0 0 0 0 1.7302 -0.5662 -0.6575 H 0 0 0 0 0 0 2.2965 1.7491 -0.0329 H 0 0 0 0 0 0 0.5223 3.3952 0.5692 H 0 0 0 0 0 0 -2.2647 2.5722 0.5341 N 0 3 0 0 0 0 -2.3709 3.5385 0.8224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 46 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01441094 > 40.7206 > 0.000118713 > 1 > ZINC01441094-1709 $$$$ ZINC01441110 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6426 3.6339 2.6286 C 0 0 0 0 0 0 2.9755 3.3052 1.3087 C 0 0 0 0 0 0 3.5669 3.7161 0.0982 C 0 0 0 0 0 0 2.9476 3.4103 -1.1295 C 0 0 0 0 0 0 1.7351 2.6910 -1.1466 C 0 0 0 0 0 0 1.1382 2.2626 0.0639 C 0 0 0 0 0 0 1.7657 2.5821 1.2873 C 0 0 0 0 0 0 -0.0876 1.5450 0.1361 N 0 0 0 0 0 0 -0.7776 0.9115 -0.8304 C 0 0 0 0 0 0 -0.4219 0.8224 -2.0025 O 0 0 0 0 0 0 -2.0736 0.2287 -0.4010 C 0 0 0 0 0 0 -3.0380 1.1692 0.8224 S 0 0 0 0 0 0 -4.4277 0.0370 1.0691 C 0 0 0 0 0 0 -5.3450 0.5749 1.9671 N 0 0 0 0 0 0 -5.1780 1.4858 2.3611 H 0 0 0 0 0 0 -6.4698 -0.0538 2.3550 C 0 0 0 0 0 0 -7.2363 0.4705 3.1578 O 0 0 0 0 0 0 -6.6741 -1.3676 1.7534 C 0 0 0 0 0 0 -5.7800 -1.8620 0.8603 C 0 0 0 0 0 0 -4.6278 -1.1269 0.5399 N 0 0 0 0 0 0 -5.9159 -3.2094 0.2651 C 0 0 0 0 0 0 -6.5713 -4.2513 0.9611 C 0 0 0 0 0 0 -6.7071 -5.5242 0.3727 C 0 0 0 0 0 0 -6.1935 -5.7651 -0.9159 C 0 0 0 0 0 0 -5.5427 -4.7319 -1.6165 C 0 0 0 0 0 0 -5.4056 -3.4590 -1.0289 C 0 0 0 0 0 0 3.5780 3.8596 -2.4317 C 0 0 0 0 0 0 2.9025 3.7674 3.4179 H 0 0 0 0 0 0 4.3160 2.8276 2.9203 H 0 0 0 0 0 0 4.2221 4.5546 2.5537 H 0 0 0 0 0 0 4.4958 4.2686 0.1104 H 0 0 0 0 0 0 1.2770 2.4850 -2.1019 H 0 0 0 0 0 0 1.3239 2.2689 2.2218 H 0 0 0 0 0 0 -0.4998 1.4866 1.0532 H 0 0 0 0 0 0 -2.6941 0.0605 -1.2823 H 0 0 0 0 0 0 -1.8310 -0.7535 0.0055 H 0 0 0 0 0 0 -7.5571 -1.9245 2.0275 H 0 0 0 0 0 0 -6.9623 -4.0913 1.9546 H 0 0 0 0 0 0 -7.2046 -6.3174 0.9119 H 0 0 0 0 0 0 -6.2982 -6.7415 -1.3666 H 0 0 0 0 0 0 -5.1490 -4.9138 -2.6060 H 0 0 0 0 0 0 -4.9095 -2.6720 -1.5780 H 0 0 0 0 0 0 3.1744 4.8272 -2.7307 H 0 0 0 0 0 0 4.6597 3.9533 -2.3317 H 0 0 0 0 0 0 3.3757 3.1423 -3.2278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01441110 > -32.2721 > 0.000105092 > 1 > ZINC01441110-1710 $$$$ ZINC01441110 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4344 0.9591 -0.1771 C 0 0 0 0 0 0 3.3425 2.0077 -0.2329 C 0 0 0 0 0 0 3.6767 3.3674 -0.3873 C 0 0 0 0 0 0 2.6610 4.3423 -0.4402 C 0 0 0 0 0 0 1.3091 3.9573 -0.3300 C 0 0 0 0 0 0 0.9631 2.5945 -0.1632 C 0 0 0 0 0 0 1.9897 1.6269 -0.1231 C 0 0 0 0 0 0 -0.3731 2.1210 -0.0579 N 0 0 0 0 0 0 -1.5203 2.7872 0.1628 C 0 0 0 0 0 0 -1.6041 4.0022 0.3248 O 0 0 0 0 0 0 -2.7946 1.9484 0.2178 C 0 0 0 0 0 0 -2.5202 0.1436 0.2097 S 0 0 0 0 0 0 -4.1838 -0.4646 0.3529 C 0 0 0 0 0 0 -5.1699 0.4149 0.2867 N 0 0 0 0 0 0 -8.2860 0.4005 0.4575 H 0 0 0 0 0 0 -6.4085 -0.0698 0.3969 C 0 0 0 0 0 0 -7.4452 0.8081 0.3424 O 0 0 0 0 0 0 -6.6528 -1.4350 0.5661 C 0 0 0 0 0 0 -5.5275 -2.2782 0.6175 C 0 0 0 0 0 0 -4.2875 -1.7717 0.5120 N 0 0 0 0 0 0 -5.6307 -3.7451 0.7878 C 0 0 0 0 0 0 -6.7638 -4.4557 0.3259 C 0 0 0 0 0 0 -6.8692 -5.8506 0.4976 C 0 0 0 0 0 0 -5.8374 -6.5605 1.1381 C 0 0 0 0 0 0 -4.7016 -5.8729 1.6023 C 0 0 0 0 0 0 -4.6028 -4.4784 1.4267 C 0 0 0 0 0 0 3.0180 5.8047 -0.6092 C 0 0 0 0 0 0 4.7402 0.7901 0.8556 H 0 0 0 0 0 0 4.0878 0.0127 -0.5931 H 0 0 0 0 0 0 5.3085 1.2757 -0.7470 H 0 0 0 0 0 0 4.7130 3.6635 -0.4664 H 0 0 0 0 0 0 0.5520 4.7247 -0.3808 H 0 0 0 0 0 0 1.7432 0.5822 -0.0011 H 0 0 0 0 0 0 -0.4968 1.1203 -0.1132 H 0 0 0 0 0 0 -3.3450 2.2199 1.1191 H 0 0 0 0 0 0 -3.4206 2.2206 -0.6324 H 0 0 0 0 0 0 -7.6499 -1.8325 0.6687 H 0 0 0 0 0 0 -7.5599 -3.9310 -0.1800 H 0 0 0 0 0 0 -7.7403 -6.3768 0.1341 H 0 0 0 0 0 0 -5.9145 -7.6305 1.2697 H 0 0 0 0 0 0 -3.9038 -6.4127 2.0920 H 0 0 0 0 0 0 -3.7251 -3.9598 1.7861 H 0 0 0 0 0 0 3.0844 6.2893 0.3651 H 0 0 0 0 0 0 3.9757 5.9192 -1.1174 H 0 0 0 0 0 0 2.2605 6.3222 -1.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01441110 > -135.424 > 5.84331e-05 > 1 > ZINC01441110-1711 $$$$ ZINC01441110 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4344 0.9591 -0.1771 C 0 0 0 0 0 0 3.3425 2.0077 -0.2329 C 0 0 0 0 0 0 3.6767 3.3674 -0.3873 C 0 0 0 0 0 0 2.6610 4.3423 -0.4402 C 0 0 0 0 0 0 1.3091 3.9573 -0.3300 C 0 0 0 0 0 0 0.9631 2.5945 -0.1632 C 0 0 0 0 0 0 1.9897 1.6269 -0.1231 C 0 0 0 0 0 0 -0.3731 2.1210 -0.0579 N 0 0 0 0 0 0 -1.5203 2.7872 0.1628 C 0 0 0 0 0 0 -1.6041 4.0022 0.3248 O 0 0 0 0 0 0 -2.7946 1.9484 0.2178 C 0 0 0 0 0 0 -2.5202 0.1436 0.2097 S 0 0 0 0 0 0 -4.1838 -0.4646 0.3529 C 0 0 0 0 0 0 -5.1699 0.4149 0.2867 N 0 0 0 0 0 0 -8.2860 0.4005 0.4575 H 0 0 0 0 0 0 -6.4085 -0.0698 0.3969 C 0 0 0 0 0 0 -7.4452 0.8081 0.3424 O 0 0 0 0 0 0 -6.6528 -1.4350 0.5661 C 0 0 0 0 0 0 -5.5275 -2.2782 0.6175 C 0 0 0 0 0 0 -4.2875 -1.7717 0.5120 N 0 0 0 0 0 0 -5.6307 -3.7451 0.7878 C 0 0 0 0 0 0 -6.7638 -4.4557 0.3259 C 0 0 0 0 0 0 -6.8692 -5.8506 0.4976 C 0 0 0 0 0 0 -5.8374 -6.5605 1.1381 C 0 0 0 0 0 0 -4.7016 -5.8729 1.6023 C 0 0 0 0 0 0 -4.6028 -4.4784 1.4267 C 0 0 0 0 0 0 3.0180 5.8047 -0.6092 C 0 0 0 0 0 0 4.7402 0.7901 0.8556 H 0 0 0 0 0 0 4.0878 0.0127 -0.5931 H 0 0 0 0 0 0 5.3085 1.2757 -0.7470 H 0 0 0 0 0 0 4.7130 3.6635 -0.4664 H 0 0 0 0 0 0 0.5520 4.7247 -0.3808 H 0 0 0 0 0 0 1.7432 0.5822 -0.0011 H 0 0 0 0 0 0 -0.4968 1.1203 -0.1132 H 0 0 0 0 0 0 -3.3450 2.2199 1.1191 H 0 0 0 0 0 0 -3.4206 2.2206 -0.6324 H 0 0 0 0 0 0 -7.6499 -1.8325 0.6687 H 0 0 0 0 0 0 -7.5599 -3.9310 -0.1800 H 0 0 0 0 0 0 -7.7403 -6.3768 0.1341 H 0 0 0 0 0 0 -5.9145 -7.6305 1.2697 H 0 0 0 0 0 0 -3.9038 -6.4127 2.0920 H 0 0 0 0 0 0 -3.7251 -3.9598 1.7861 H 0 0 0 0 0 0 3.0844 6.2893 0.3651 H 0 0 0 0 0 0 3.9757 5.9192 -1.1174 H 0 0 0 0 0 0 2.2605 6.3222 -1.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01441110 > -135.424 > 5.84331e-05 > 1 > ZINC01441110-1712 $$$$ ZINC01443428 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0273 -2.8764 1.5930 C 0 0 0 0 0 0 1.0820 -2.0675 0.7291 C 0 0 0 0 0 0 0.2040 -2.7200 -0.1599 C 0 0 0 0 0 0 -0.6724 -1.9690 -0.9691 C 0 0 0 0 0 0 -0.6648 -0.5625 -0.8920 C 0 0 0 0 0 0 0.2028 0.0943 0.0054 C 0 0 0 0 0 0 1.0809 -0.6606 0.8094 C 0 0 0 0 0 0 0.1510 1.6070 0.1488 C 0 0 0 0 0 0 -0.5465 2.0562 1.4548 C 0 0 1 0 0 0 -0.1202 1.4885 2.2844 H 0 0 0 0 0 0 -0.2706 3.5532 1.7457 C 0 0 0 0 0 0 -0.6479 3.9488 3.1751 C 0 0 0 0 0 0 0.1979 3.8418 4.0594 O 0 0 0 0 0 0 -1.9135 4.3592 3.3514 N 0 0 0 0 0 0 -2.5555 4.8049 4.5276 C 0 0 0 0 0 0 -1.9199 5.2232 5.6265 N 0 0 0 0 0 0 -2.8048 5.6240 6.6290 C 0 0 0 0 0 0 -4.1242 5.5207 6.2647 C 0 0 0 0 0 0 -4.3057 4.9085 4.6420 S 0 0 0 0 0 0 -2.0578 1.7569 1.3984 C 0 0 0 0 0 0 -2.8494 2.6725 1.1643 O 0 0 0 0 0 0 -2.4055 0.4831 1.6356 N 0 0 0 0 0 0 -3.6898 -0.1017 1.6588 C 0 0 0 0 0 0 -4.8273 0.5779 1.8323 N 0 0 0 0 0 0 -5.9459 -0.2577 1.8327 C 0 0 0 0 0 0 -5.6345 -1.5853 1.6735 C 0 0 0 0 0 0 -3.9166 -1.8376 1.5138 S 0 0 0 0 0 0 -1.6218 -2.6673 -1.9203 C 0 0 0 0 0 0 2.9642 -3.0498 1.0630 H 0 0 0 0 0 0 2.2510 -2.3540 2.5236 H 0 0 0 0 0 0 1.5922 -3.8434 1.8471 H 0 0 0 0 0 0 0.2061 -3.7989 -0.2231 H 0 0 0 0 0 0 -1.3434 0.0118 -1.5076 H 0 0 0 0 0 0 1.7497 -0.1593 1.4955 H 0 0 0 0 0 0 1.1775 1.9749 0.1256 H 0 0 0 0 0 0 -0.3442 2.0483 -0.7181 H 0 0 0 0 0 0 0.7936 3.7603 1.6292 H 0 0 0 0 0 0 -0.7764 4.2011 1.0281 H 0 0 0 0 0 0 -2.5198 4.2296 2.5502 H 0 0 0 0 0 0 -2.4055 5.9726 7.5709 H 0 0 0 0 0 0 -4.9961 5.7669 6.8506 H 0 0 0 0 0 0 -1.6372 -0.1695 1.6928 H 0 0 0 0 0 0 -6.9266 0.1796 1.9560 H 0 0 0 0 0 0 -6.3106 -2.4260 1.6433 H 0 0 0 0 0 0 -1.2182 -2.6519 -2.9329 H 0 0 0 0 0 0 -1.7792 -3.7062 -1.6290 H 0 0 0 0 0 0 -2.5925 -2.1703 -1.9285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01443428 > 9_S_20_11_8_10 > -43.7891 > 0.000102897 > 1 > 9_S_20_11_8_10 > 9_S_20_11_8_10 > ZINC01443428-1713 $$$$ ZINC01443429 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.5256 5.4390 1.2686 C 0 0 0 0 0 0 10.5144 5.3137 0.1482 C 0 0 0 0 0 0 10.9248 4.9118 -1.1390 C 0 0 0 0 0 0 9.9803 4.7898 -2.1781 C 0 0 0 0 0 0 8.6219 5.0688 -1.9273 C 0 0 0 0 0 0 8.2061 5.4664 -0.6402 C 0 0 0 0 0 0 9.1570 5.5996 0.3930 C 0 0 0 0 0 0 6.7302 5.6934 -0.3542 C 0 0 0 0 0 0 5.9294 4.3716 -0.2810 C 0 0 2 0 0 0 6.1834 3.7676 -1.1544 H 0 0 0 0 0 0 4.4047 4.6411 -0.3487 C 0 0 0 0 0 0 3.5989 3.3686 -0.6193 C 0 0 0 0 0 0 3.3771 3.0474 -1.7840 O 0 0 0 0 0 0 3.2207 2.6763 0.4665 N 0 0 0 0 0 0 2.4611 1.4889 0.5527 C 0 0 0 0 0 0 1.6850 1.0125 -0.4256 N 0 0 0 0 0 0 1.0354 -0.1672 -0.0585 C 0 0 0 0 0 0 1.3174 -0.5683 1.2237 C 0 0 0 0 0 0 2.4186 0.5241 2.0204 S 0 0 0 0 0 0 6.3099 3.5708 0.9802 C 0 0 0 0 0 0 5.5577 3.5832 1.9567 O 0 0 0 0 0 0 7.4603 2.8846 0.9057 N 0 0 0 0 0 0 8.0744 2.0644 1.8764 C 0 0 0 0 0 0 7.4353 1.5061 2.9087 N 0 0 0 0 0 0 8.2855 0.7279 3.6966 C 0 0 0 0 0 0 9.5773 0.6923 3.2333 C 0 0 0 0 0 0 9.7769 1.6413 1.7842 S 0 0 0 0 0 0 10.4249 4.3640 -3.5621 C 0 0 0 0 0 0 11.8094 6.4829 1.4038 H 0 0 0 0 0 0 11.1081 5.0711 2.2065 H 0 0 0 0 0 0 12.4263 4.8634 1.0536 H 0 0 0 0 0 0 11.9670 4.6999 -1.3316 H 0 0 0 0 0 0 7.8955 4.9696 -2.7222 H 0 0 0 0 0 0 8.8424 5.8999 1.3830 H 0 0 0 0 0 0 6.3352 6.3285 -1.1481 H 0 0 0 0 0 0 6.6115 6.2619 0.5701 H 0 0 0 0 0 0 4.1895 5.3327 -1.1638 H 0 0 0 0 0 0 4.0436 5.1320 0.5564 H 0 0 0 0 0 0 3.6279 2.9935 1.3382 H 0 0 0 0 0 0 0.3873 -0.6525 -0.7743 H 0 0 0 0 0 0 0.9450 -1.4365 1.7450 H 0 0 0 0 0 0 8.0203 3.0706 0.0865 H 0 0 0 0 0 0 7.8837 0.2317 4.5687 H 0 0 0 0 0 0 10.4189 0.1645 3.6553 H 0 0 0 0 0 0 10.7078 5.2372 -4.1503 H 0 0 0 0 0 0 11.2833 3.6940 -3.5068 H 0 0 0 0 0 0 9.6244 3.8414 -4.0868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01443429 > 9_R_20_11_8_10 > -43.7891 > 8.63358e-05 > 1 > 9_R_20_11_8_10 > 9_R_20_11_8_10 > ZINC01443429-1714 $$$$ ZINC01445597 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.1357 3.8267 7.8608 C 0 0 0 0 0 0 -2.5776 3.6696 6.4610 C 0 0 0 0 0 0 -1.9016 4.7426 5.8456 C 0 0 0 0 0 0 -1.3853 4.5982 4.5436 C 0 0 0 0 0 0 -1.5347 3.3942 3.8253 C 0 0 0 0 0 0 -2.2222 2.3216 4.4658 C 0 0 0 0 0 0 -2.7403 2.4541 5.7671 C 0 0 0 0 0 0 -2.2748 0.9267 3.3910 S 0 0 0 0 0 0 -1.4008 1.8811 2.1902 C 0 0 0 0 0 0 -1.0565 3.1243 2.5496 N 0 0 0 0 0 0 -0.9766 1.2953 0.9755 N 0 0 0 0 0 0 -0.6472 1.8965 -0.1794 C 0 0 0 0 0 0 -0.8597 3.0821 -0.4310 O 0 0 0 0 0 0 0.0321 0.9869 -1.2226 C 0 0 1 0 0 0 -0.3317 -0.0329 -1.0838 H 0 0 0 0 0 0 -0.2596 1.3809 -2.6840 C 0 0 0 0 0 0 1.1173 1.5883 -3.2989 C 0 0 0 0 0 0 2.0370 0.7563 -2.4118 C 0 0 0 0 0 0 1.5047 0.9761 -1.0759 N 0 0 2 0 0 0 2.2315 0.1351 0.2355 S 0 0 0 0 0 0 2.3008 1.3094 1.5634 C 0 0 0 0 0 0 2.7295 2.6226 1.2778 C 0 0 0 0 0 0 2.8228 3.5823 2.3032 C 0 0 0 0 0 0 2.4954 3.2310 3.6254 C 0 0 0 0 0 0 2.0625 1.9230 3.9158 C 0 0 0 0 0 0 1.9470 0.9554 2.8919 C 0 0 0 0 0 0 1.4363 -0.3812 3.2365 N 0 3 0 0 0 0 1.9080 -0.9282 4.2273 O 0 0 0 0 0 0 0.5272 -0.8535 2.5585 O 0 5 0 0 0 0 -4.1682 4.1749 7.8180 H 0 0 0 0 0 0 -3.1149 2.8787 8.3994 H 0 0 0 0 0 0 -2.5549 4.5494 8.4350 H 0 0 0 0 0 0 -1.7772 5.6809 6.3681 H 0 0 0 0 0 0 -0.8681 5.4171 4.0681 H 0 0 0 0 0 0 -3.2589 1.6223 6.2208 H 0 0 0 0 0 0 -0.8479 0.2952 1.0015 H 0 0 0 0 0 0 -0.7791 0.5652 -3.1875 H 0 0 0 0 0 0 -0.8802 2.2712 -2.7972 H 0 0 0 0 0 0 1.3959 2.6415 -3.2327 H 0 0 0 0 0 0 1.1613 1.2952 -4.3482 H 0 0 0 0 0 0 3.0797 1.0671 -2.4887 H 0 0 0 0 0 0 1.9720 -0.3021 -2.6711 H 0 0 0 0 0 0 2.9792 2.8971 0.2628 H 0 0 0 0 0 0 3.1409 4.5888 2.0713 H 0 0 0 0 0 0 2.5622 3.9678 4.4134 H 0 0 0 0 0 0 1.7939 1.6604 4.9290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01445597 > 14_R_19_12_16_15 > 19_S_20_14_18 > 26.5643 > 0.000112557 > 1 > 14_R_19_12_16_15 > 19_S_20_14_18 > 14_R_19_12_16_15 > 19_S_20_14_18 > ZINC01445597-1715 $$$$ ZINC01462531 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.1704 -1.4508 -0.5422 C 0 0 0 0 0 0 0.6673 -0.7122 -1.2381 S 0 0 0 0 0 0 0.3096 0.7712 -0.3426 C 0 0 0 0 0 0 1.2622 1.3564 0.5169 C 0 0 0 0 0 0 0.9510 2.5449 1.2037 C 0 0 0 0 0 0 -0.3098 3.1492 1.0370 C 0 0 0 0 0 0 -1.2761 2.5673 0.1889 C 0 0 0 0 0 0 -0.9513 1.3777 -0.5088 C 0 0 0 0 0 0 -2.5188 3.2462 0.0543 N 0 0 0 0 0 0 -3.7072 2.7676 -0.3519 C 0 0 0 0 0 0 -3.9140 1.5974 -0.6685 O 0 0 0 0 0 0 -4.7854 3.7928 -0.3723 C 0 0 2 0 0 0 -4.6248 4.6460 0.2851 H 0 0 0 0 0 0 -6.2699 3.2788 -0.5515 C 0 0 2 0 0 0 -6.4196 2.2069 -0.6721 H 0 0 0 0 0 0 -5.5511 4.0068 -1.6181 C 0 0 0 0 0 0 -5.5764 4.5130 -2.8607 C 0 0 0 0 0 0 -7.3320 3.9827 0.2167 C 0 0 0 0 0 0 -7.1197 5.0438 0.8011 O 0 0 0 0 0 0 -8.5126 3.3404 0.2130 N 0 0 0 0 0 0 -9.7401 3.7146 0.8267 C 0 0 0 0 0 0 -10.6851 2.6926 1.0590 C 0 0 0 0 0 0 -11.9309 2.9910 1.6433 C 0 0 0 0 0 0 -12.2487 4.3167 1.9936 C 0 0 0 0 0 0 -11.3179 5.3489 1.7555 C 0 0 0 0 0 0 -10.0719 5.0486 1.1699 C 0 0 0 0 0 0 -11.6852 7.0308 2.1639 S 0 0 0 0 0 0 -13.1517 7.0519 3.2307 C 0 0 0 0 0 0 2.3643 -2.4131 -1.0160 H 0 0 0 0 0 0 3.0328 -0.8073 -0.7152 H 0 0 0 0 0 0 2.0563 -1.6134 0.5298 H 0 0 0 0 0 0 2.2357 0.9128 0.6535 H 0 0 0 0 0 0 1.6825 2.9951 1.8586 H 0 0 0 0 0 0 -0.5281 4.0612 1.5738 H 0 0 0 0 0 0 -1.6540 0.9148 -1.1854 H 0 0 0 0 0 0 -2.5269 4.2089 0.3507 H 0 0 0 0 0 0 -4.7181 5.0232 -3.2725 H 0 0 0 0 0 0 -6.4557 4.4234 -3.4816 H 0 0 0 0 0 0 -8.5081 2.4449 -0.2483 H 0 0 0 0 0 0 -10.4614 1.6682 0.7979 H 0 0 0 0 0 0 -12.6459 2.2013 1.8218 H 0 0 0 0 0 0 -13.2106 4.5251 2.4343 H 0 0 0 0 0 0 -9.3864 5.8622 0.9856 H 0 0 0 0 0 0 -13.3479 8.0686 3.5713 H 0 0 0 0 0 0 -14.0292 6.7003 2.6882 H 0 0 0 0 0 0 -12.9975 6.4209 4.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01462531 > 12_R_10_16_14_13 > 14_R_18_16_12_15 > 20.6611 > 0.0001138 > 1 > 12_R_10_16_14_13 > 14_R_18_16_12_15 > 12_R_10_16_14_13 > 14_R_18_16_12_15 > ZINC01462531-1716 $$$$ ZINC01470753 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2387 0.3340 -1.1013 C 0 0 0 0 0 0 3.9051 1.7032 -1.1070 C 0 0 0 0 0 0 2.7373 2.1463 -0.4587 C 0 0 0 0 0 0 1.9064 1.2205 0.2003 C 0 0 0 0 0 0 2.2382 -0.1495 0.2063 C 0 0 0 0 0 0 3.4025 -0.6056 -0.4577 C 0 0 0 0 0 0 3.7838 -2.0591 -0.4497 C 0 0 0 0 0 0 4.9672 -2.3908 -0.4466 O 0 0 0 0 0 0 2.7454 -2.9078 -0.5364 N 0 0 0 0 0 0 2.7348 -4.3288 -0.5290 C 0 0 0 0 0 0 1.5493 -4.9659 -0.9594 C 0 0 0 0 0 0 1.4526 -6.3714 -0.9607 C 0 0 0 0 0 0 2.5422 -7.1455 -0.5205 C 0 0 0 0 0 0 3.7273 -6.5261 -0.0838 C 0 0 0 0 0 0 3.8239 -5.1203 -0.0837 C 0 0 0 0 0 0 2.4261 -8.9352 -0.4973 S 0 0 0 0 0 0 1.1546 -9.3485 -1.1094 O 0 0 0 0 0 0 3.6962 -9.4997 -0.9759 O 0 0 0 0 0 0 2.3416 -9.3198 1.1656 N 0 0 0 0 0 0 1.3964 -8.8235 2.0555 C 0 0 0 0 0 0 0.7410 -7.8067 1.8377 O 0 0 0 0 0 0 1.2194 -9.6508 3.3389 C 0 0 0 0 0 0 0.5229 -10.9971 3.0388 C 0 0 0 0 0 0 0.3482 -11.8408 4.3137 C 0 0 0 0 0 0 -0.4104 -11.0613 5.3994 C 0 0 0 0 0 0 0.2785 -9.7228 5.7084 C 0 0 0 0 0 0 0.4477 -8.8788 4.4335 C 0 0 0 0 0 0 2.3277 3.8212 -0.4644 Cl 0 0 0 0 0 0 5.1423 0.0014 -1.5940 H 0 0 0 0 0 0 4.5473 2.4150 -1.6050 H 0 0 0 0 0 0 1.0178 1.5669 0.7078 H 0 0 0 0 0 0 1.5988 -0.8388 0.7388 H 0 0 0 0 0 0 1.8535 -2.4577 -0.6596 H 0 0 0 0 0 0 0.7009 -4.3865 -1.2937 H 0 0 0 0 0 0 0.5448 -6.8612 -1.2822 H 0 0 0 0 0 0 4.5549 -7.1346 0.2501 H 0 0 0 0 0 0 4.7419 -4.6745 0.2697 H 0 0 0 0 0 0 2.8132 -10.1994 1.3475 H 0 0 0 0 0 0 2.2194 -9.8564 3.7233 H 0 0 0 0 0 0 -0.4550 -10.8109 2.5904 H 0 0 0 0 0 0 1.0889 -11.5687 2.3020 H 0 0 0 0 0 0 1.3257 -12.1409 4.6941 H 0 0 0 0 0 0 -0.1855 -12.7628 4.0789 H 0 0 0 0 0 0 -0.4825 -11.6614 6.3074 H 0 0 0 0 0 0 -1.4347 -10.8784 5.0709 H 0 0 0 0 0 0 1.2538 -9.9070 6.1612 H 0 0 0 0 0 0 -0.3027 -9.1682 6.4464 H 0 0 0 0 0 0 0.9661 -7.9490 4.6731 H 0 0 0 0 0 0 -0.5365 -8.5896 4.0600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01470753 > -11.2605 > 0.000101064 > 1 > ZINC01470753-1717 $$$$ ZINC01470757 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2320 0.3342 -1.1013 C 0 0 0 0 0 0 3.8970 1.7032 -1.1074 C 0 0 0 0 0 0 2.7285 2.1452 -0.4606 C 0 0 0 0 0 0 1.8978 1.2193 0.1974 C 0 0 0 0 0 0 2.2303 -0.1507 0.2043 C 0 0 0 0 0 0 3.3958 -0.6061 -0.4585 C 0 0 0 0 0 0 3.7782 -2.0594 -0.4498 C 0 0 0 0 0 0 4.9619 -2.3901 -0.4457 O 0 0 0 0 0 0 2.7406 -2.9090 -0.5368 N 0 0 0 0 0 0 2.7313 -4.3301 -0.5290 C 0 0 0 0 0 0 1.5467 -4.9684 -0.9602 C 0 0 0 0 0 0 1.4514 -6.3740 -0.9612 C 0 0 0 0 0 0 2.5414 -7.1470 -0.5199 C 0 0 0 0 0 0 3.7255 -6.5264 -0.0823 C 0 0 0 0 0 0 3.8208 -5.1204 -0.0826 C 0 0 0 0 0 0 2.4270 -8.9368 -0.4963 S 0 0 0 0 0 0 1.1564 -9.3514 -1.1095 O 0 0 0 0 0 0 3.6980 -9.5002 -0.9737 O 0 0 0 0 0 0 2.3412 -9.3210 1.1665 N 0 0 0 0 0 0 1.3947 -8.8254 2.0555 C 0 0 0 0 0 0 0.7385 -7.8093 1.8368 O 0 0 0 0 0 0 1.2173 -9.6526 3.3389 C 0 0 0 0 0 0 0.5224 -10.9997 3.0383 C 0 0 0 0 0 0 0.3472 -11.8433 4.3132 C 0 0 0 0 0 0 -0.4132 -11.0643 5.3979 C 0 0 0 0 0 0 0.2740 -9.7251 5.7074 C 0 0 0 0 0 0 0.4437 -8.8812 4.4325 C 0 0 0 0 0 0 2.4058 3.4593 -0.4658 F 0 0 0 0 0 0 5.1364 0.0025 -1.5930 H 0 0 0 0 0 0 4.5371 2.4177 -1.6038 H 0 0 0 0 0 0 1.0092 1.5681 0.7028 H 0 0 0 0 0 0 1.5906 -0.8400 0.7362 H 0 0 0 0 0 0 1.8483 -2.4599 -0.6607 H 0 0 0 0 0 0 0.6981 -4.3899 -1.2954 H 0 0 0 0 0 0 0.5443 -6.8648 -1.2834 H 0 0 0 0 0 0 4.5533 -7.1340 0.2524 H 0 0 0 0 0 0 4.7380 -4.6737 0.2715 H 0 0 0 0 0 0 2.8135 -10.2002 1.3491 H 0 0 0 0 0 0 2.2170 -9.8572 3.7243 H 0 0 0 0 0 0 -0.4553 -10.8146 2.5889 H 0 0 0 0 0 0 1.0897 -11.5709 2.3022 H 0 0 0 0 0 0 1.3246 -12.1424 4.6947 H 0 0 0 0 0 0 -0.1854 -12.7659 4.0781 H 0 0 0 0 0 0 -0.4857 -11.6644 6.3060 H 0 0 0 0 0 0 -1.4374 -10.8826 5.0684 H 0 0 0 0 0 0 1.2490 -9.9082 6.1612 H 0 0 0 0 0 0 -0.3085 -9.1709 6.4447 H 0 0 0 0 0 0 0.9609 -7.9508 4.6724 H 0 0 0 0 0 0 -0.5404 -8.5931 4.0579 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01470757 > -11.4646 > 7.5513e-05 > 1 > ZINC01470757-1718 $$$$ ZINC01471821 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3412 -2.2743 -4.8108 C 0 0 0 0 0 0 -1.8395 -1.6865 -3.4962 C 0 0 0 0 0 0 -2.5973 -1.7207 -2.3878 C 0 0 0 0 0 0 -2.1168 -1.1246 -1.1669 C 0 0 0 0 0 0 -0.9133 -0.5061 -1.1336 C 0 0 0 0 0 0 -0.0395 -0.5152 -2.3223 C 0 0 0 0 0 0 1.1009 -0.0439 -2.2975 O 0 0 0 0 0 0 -0.5487 -1.0878 -3.4615 N 0 0 0 0 0 0 0.2917 -1.0846 -4.6791 C 0 0 0 0 0 0 0.1256 0.2223 -5.4786 C 0 0 0 0 0 0 0.9948 0.2549 -6.7444 C 0 0 0 0 0 0 0.8086 1.4863 -7.4857 N 0 0 0 0 0 0 1.1959 2.7631 -7.0974 C 0 0 0 0 0 0 0.8233 3.6150 -8.1122 C 0 0 0 0 0 0 0.2149 2.8854 -9.1302 N 0 0 0 0 0 0 0.2441 1.6340 -8.6928 C 0 0 0 0 0 0 -0.4041 0.1770 0.1348 C 0 0 2 0 0 0 0.5635 -0.2692 0.3711 H 0 0 0 0 0 0 -1.3111 -0.1297 1.3132 C 0 0 0 0 0 0 -2.4871 -0.7776 1.1655 C 0 0 0 0 0 0 -2.9302 -1.2070 -0.0606 O 0 0 0 0 0 0 -3.3769 -1.0881 2.1760 N 0 0 0 0 0 0 -0.8390 0.2878 2.5953 C 0 0 0 0 0 0 -0.4766 0.5916 3.6528 N 0 0 0 0 0 0 -0.2181 1.6813 -0.0387 C 0 0 0 0 0 0 -1.3268 2.5056 -0.3340 C 0 0 0 0 0 0 -1.1541 3.8936 -0.4992 C 0 0 0 0 0 0 0.1258 4.4652 -0.3711 C 0 0 0 0 0 0 1.2335 3.6482 -0.0763 C 0 0 0 0 0 0 1.0630 2.2599 0.0898 C 0 0 0 0 0 0 0.3364 6.1642 -0.5782 Cl 0 0 0 0 0 0 -1.8506 -3.2258 -5.0187 H 0 0 0 0 0 0 -3.4141 -2.4646 -4.7632 H 0 0 0 0 0 0 -2.1826 -1.6008 -5.6525 H 0 0 0 0 0 0 -3.5795 -2.1720 -2.4061 H 0 0 0 0 0 0 1.3438 -1.2128 -4.4168 H 0 0 0 0 0 0 0.0925 -1.9468 -5.3127 H 0 0 0 0 0 0 -0.9204 0.3620 -5.7536 H 0 0 0 0 0 0 0.3860 1.0707 -4.8435 H 0 0 0 0 0 0 2.0512 0.1676 -6.4871 H 0 0 0 0 0 0 0.7546 -0.5873 -7.3950 H 0 0 0 0 0 0 1.6895 2.9615 -6.1570 H 0 0 0 0 0 0 0.9469 4.6860 -8.1889 H 0 0 0 0 0 0 -0.1567 0.8086 -9.2635 H 0 0 0 0 0 0 -4.2475 -1.5626 1.9785 H 0 0 0 0 0 0 -3.2302 -0.8326 3.1448 H 0 0 0 0 0 0 -2.3138 2.0772 -0.4366 H 0 0 0 0 0 0 -2.0022 4.5229 -0.7256 H 0 0 0 0 0 0 2.2154 4.0878 0.0190 H 0 0 0 0 0 0 1.9238 1.6431 0.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01471821 > 17_S_5_19_25_18 > 58.1368 > 5.95272e-05 > 1 > 17_S_5_19_25_18 > 17_S_5_19_25_18 > ZINC01471821-1719 $$$$ ZINC01472363 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.9005 -2.4227 3.7452 C 0 0 0 0 0 0 -2.3015 -0.9847 4.0011 C 0 0 0 0 0 0 -3.4147 -0.6925 4.8139 C 0 0 0 0 0 0 -3.7882 0.6448 5.0473 C 0 0 0 0 0 0 -3.0612 1.7043 4.4649 C 0 0 0 0 0 0 -1.9381 1.4069 3.6565 C 0 0 0 0 0 0 -1.5652 0.0690 3.4237 C 0 0 0 0 0 0 -3.4892 3.0247 4.7637 N 0 0 0 0 0 0 -3.2512 4.1684 4.0988 C 0 0 0 0 0 0 -2.6033 4.2537 3.0593 O 0 0 0 0 0 0 -3.8541 5.4382 4.6989 C 0 0 0 0 0 0 -5.3787 5.5202 4.4618 C 0 0 1 0 0 0 -5.6711 4.9690 3.5664 H 0 0 0 0 0 0 -6.1648 4.9751 5.6464 C 0 0 0 0 0 0 -5.9284 3.8348 6.0557 O 0 0 0 0 0 0 -7.1131 5.7959 6.1493 N 0 0 0 0 0 0 -7.1092 7.1273 5.6606 C 0 0 0 0 0 0 -7.7600 8.1683 6.0894 N 0 0 0 0 0 0 -8.4723 8.2171 7.2842 C 0 0 0 0 0 0 -9.8797 8.3008 7.2580 C 0 0 0 0 0 0 -10.6077 8.3787 8.4604 C 0 0 0 0 0 0 -9.9321 8.3976 9.6944 C 0 0 0 0 0 0 -8.5246 8.3478 9.7269 C 0 0 0 0 0 0 -7.7964 8.2675 8.5243 C 0 0 0 0 0 0 -10.6488 8.4728 10.8511 O 0 0 0 0 0 0 -5.9556 7.2017 4.2708 S 0 0 0 0 0 0 -8.1950 5.2212 6.9790 C 0 0 0 0 0 0 -9.4656 5.0066 6.1745 C 0 0 0 0 0 0 -10.0441 3.8125 5.9775 C 0 0 0 0 0 0 -0.8229 -2.5061 3.6007 H 0 0 0 0 0 0 -2.3973 -2.7975 2.8501 H 0 0 0 0 0 0 -2.1769 -3.0606 4.5851 H 0 0 0 0 0 0 -3.9876 -1.4916 5.2617 H 0 0 0 0 0 0 -4.6450 0.8498 5.6734 H 0 0 0 0 0 0 -1.3443 2.1898 3.2089 H 0 0 0 0 0 0 -0.7087 -0.1409 2.7997 H 0 0 0 0 0 0 -4.1564 3.1000 5.5240 H 0 0 0 0 0 0 -3.6006 5.4986 5.7585 H 0 0 0 0 0 0 -3.3606 6.2884 4.2265 H 0 0 0 0 0 0 -10.4074 8.3019 6.3156 H 0 0 0 0 0 0 -11.6864 8.4309 8.4355 H 0 0 0 0 0 0 -7.9923 8.3754 10.6658 H 0 0 0 0 0 0 -6.7171 8.2419 8.5576 H 0 0 0 0 0 0 -10.1152 8.5100 11.6292 H 0 0 0 0 0 0 -7.8993 4.2596 7.4021 H 0 0 0 0 0 0 -8.4145 5.8073 7.8647 H 0 0 0 0 0 0 -9.9231 5.8875 5.7466 H 0 0 0 0 0 0 -10.9524 3.7229 5.3992 H 0 0 0 0 0 0 -9.6219 2.9069 6.3893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01472363 > 12_S_26_14_11_13 > 0.681983 > 8.13773e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC01472363-1720 $$$$ ZINC01472365 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.6530 3.1013 1.6778 C 0 0 0 0 0 0 -0.2075 3.1541 2.1268 C 0 0 0 0 0 0 0.6984 2.1540 1.7211 C 0 0 0 0 0 0 2.0414 2.2038 2.1413 C 0 0 0 0 0 0 2.4961 3.2551 2.9649 C 0 0 0 0 0 0 1.5800 4.2502 3.3813 C 0 0 0 0 0 0 0.2370 4.1995 2.9606 C 0 0 0 0 0 0 3.8588 3.2251 3.3624 N 0 0 0 0 0 0 4.6395 4.2273 3.8002 C 0 0 0 0 0 0 4.2855 5.3983 3.9065 O 0 0 0 0 0 0 6.0750 3.8536 4.1655 C 0 0 0 0 0 0 6.9775 3.7623 2.9149 C 0 0 2 0 0 0 6.6269 4.4218 2.1192 H 0 0 0 0 0 0 7.0578 2.3418 2.3681 C 0 0 0 0 0 0 6.0266 1.6712 2.2602 O 0 0 0 0 0 0 8.3032 1.8915 2.0954 N 0 0 0 0 0 0 9.3597 2.8041 2.3387 C 0 0 0 0 0 0 10.6072 2.7288 1.9802 N 0 0 0 0 0 0 11.1006 1.7981 1.0695 C 0 0 0 0 0 0 12.0105 0.8125 1.5044 C 0 0 0 0 0 0 12.5356 -0.1208 0.5906 C 0 0 0 0 0 0 12.1716 -0.0606 -0.7671 C 0 0 0 0 0 0 11.2870 0.9402 -1.2147 C 0 0 0 0 0 0 10.7598 1.8724 -0.3004 C 0 0 0 0 0 0 12.6866 -0.9704 -1.6413 O 0 0 0 0 0 0 8.6767 4.1908 3.2730 S 0 0 0 0 0 0 8.5153 0.4423 1.8794 C 0 0 0 0 0 0 9.0371 -0.2474 3.1288 C 0 0 0 0 0 0 8.3864 -1.2208 3.7832 C 0 0 0 0 0 0 -1.7427 2.6117 0.7076 H 0 0 0 0 0 0 -2.2512 2.5459 2.4004 H 0 0 0 0 0 0 -2.0686 4.1053 1.5865 H 0 0 0 0 0 0 0.3683 1.3442 1.0868 H 0 0 0 0 0 0 2.7222 1.4288 1.8191 H 0 0 0 0 0 0 1.8848 5.0585 4.0292 H 0 0 0 0 0 0 -0.4490 4.9683 3.2856 H 0 0 0 0 0 0 4.3432 2.3520 3.1872 H 0 0 0 0 0 0 6.4508 4.6268 4.8367 H 0 0 0 0 0 0 6.0832 2.9283 4.7439 H 0 0 0 0 0 0 12.3062 0.7652 2.5422 H 0 0 0 0 0 0 13.2238 -0.8806 0.9310 H 0 0 0 0 0 0 11.0088 1.0064 -2.2558 H 0 0 0 0 0 0 10.0914 2.6433 -0.6549 H 0 0 0 0 0 0 12.4126 -0.8383 -2.5353 H 0 0 0 0 0 0 7.5893 -0.0520 1.5805 H 0 0 0 0 0 0 9.1743 0.2296 1.0440 H 0 0 0 0 0 0 10.0018 0.0768 3.4937 H 0 0 0 0 0 0 7.4215 -1.5758 3.4500 H 0 0 0 0 0 0 8.8109 -1.6787 4.6650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01472365 > 12_R_26_14_11_13 > -0.221879 > 0.000138432 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC01472365-1721 $$$$ ZINC01475265 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.6232 -2.6479 0.7341 C 0 0 0 0 0 0 -3.6685 -1.5410 0.8389 N 0 0 0 0 0 0 -3.4569 -0.7070 -0.2840 C 0 0 0 0 0 0 -2.5729 0.3101 -0.1748 C 0 0 0 0 0 0 -1.8058 0.5602 1.0436 C 0 0 0 0 0 0 -0.9520 1.4550 1.0732 O 0 0 0 0 0 0 -2.0979 -0.2763 2.0803 N 0 0 0 0 0 0 -3.0022 -1.3174 2.0160 C 0 0 0 0 0 0 -3.2063 -2.0392 2.9960 O 0 0 0 0 0 0 -1.3889 -0.0845 3.3606 C 0 0 0 0 0 0 -2.5641 0.9838 -1.3983 N 0 0 0 0 0 0 -3.4284 0.2846 -2.1619 C 0 0 0 0 0 0 -4.0213 -0.7450 -1.5542 N 0 0 0 0 0 0 -1.8192 2.1654 -1.8101 C 0 0 0 0 0 0 -0.4122 1.8060 -2.2826 C 0 0 0 0 0 0 -0.1965 1.6302 -3.4788 O 0 0 0 0 0 0 0.5206 1.6932 -1.3274 N 0 0 0 0 0 0 1.8135 1.3573 -1.5514 N 0 0 0 0 0 0 2.5686 1.2405 -0.5192 C 0 0 0 0 0 0 3.9701 0.8851 -0.5609 C 0 0 0 0 0 0 4.6931 0.8015 0.5782 C 0 0 0 0 0 0 6.1030 0.4092 0.7429 C 0 0 0 0 0 0 6.6938 -0.6370 -0.0007 C 0 0 0 0 0 0 8.0489 -0.9729 0.1857 C 0 0 0 0 0 0 8.8286 -0.2656 1.1196 C 0 0 0 0 0 0 8.2494 0.7763 1.8675 C 0 0 0 0 0 0 6.8938 1.1098 1.6791 C 0 0 0 0 0 0 4.7940 0.5619 -2.3468 Br 0 0 0 0 0 0 -4.1357 -3.5967 0.9624 H 0 0 0 0 0 0 -5.4435 -2.5112 1.4399 H 0 0 0 0 0 0 -5.0573 -2.7357 -0.2620 H 0 0 0 0 0 0 -0.7521 -0.9455 3.5694 H 0 0 0 0 0 0 -0.7562 0.8030 3.4024 H 0 0 0 0 0 0 -2.1012 0.0063 4.1828 H 0 0 0 0 0 0 -3.6406 0.5450 -3.1898 H 0 0 0 0 0 0 -1.7824 2.8830 -0.9903 H 0 0 0 0 0 0 -2.3528 2.6533 -2.6271 H 0 0 0 0 0 0 0.2424 1.8173 -0.3576 H 0 0 0 0 0 0 2.1819 1.4066 0.4880 H 0 0 0 0 0 0 4.1959 1.0174 1.5135 H 0 0 0 0 0 0 6.1096 -1.2020 -0.7118 H 0 0 0 0 0 0 8.4884 -1.7747 -0.3897 H 0 0 0 0 0 0 9.8688 -0.5219 1.2610 H 0 0 0 0 0 0 8.8459 1.3223 2.5838 H 0 0 0 0 0 0 6.4650 1.9164 2.2557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01475265 > 14.841 > 9.38938e-05 > 1 > ZINC01475265-1722 $$$$ ZINC01476067 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.9518 10.9105 5.5154 C 0 0 0 0 0 0 -3.2811 9.7175 5.8930 O 0 0 0 0 0 0 -3.0291 8.7699 4.9218 C 0 0 0 0 0 0 -3.4054 8.9169 3.5648 C 0 0 0 0 0 0 -3.1142 7.9090 2.6236 C 0 0 0 0 0 0 -2.4512 6.7375 3.0437 C 0 0 0 0 0 0 -2.0507 6.5743 4.3895 C 0 0 0 0 0 0 -2.3529 7.5930 5.3204 C 0 0 0 0 0 0 -1.9613 7.4391 6.6247 O 0 0 0 0 0 0 -2.9945 6.9522 7.4635 C 0 0 0 0 0 0 -1.3869 5.4579 4.8556 O 0 0 0 0 0 0 -0.8534 4.5457 3.9060 C 0 0 0 0 0 0 -3.5051 8.0913 1.2254 C 0 0 0 0 0 0 -4.7073 8.5673 0.8785 N 0 0 0 0 0 0 -4.7281 8.6120 -0.5000 N 0 0 0 0 0 0 -3.5344 8.1691 -0.8866 C 0 0 0 0 0 0 -2.7365 7.8188 0.1441 N 0 0 0 0 0 0 -1.4273 7.3392 0.1141 N 0 0 0 0 0 0 -1.2262 6.1461 -0.2764 C 0 0 0 0 0 0 0.0991 5.4655 -0.3025 C 0 0 0 0 0 0 0.2056 4.0571 -0.0770 C 0 0 0 0 0 0 -0.9186 3.2389 0.2233 C 0 0 0 0 0 0 -0.7756 1.8565 0.4465 C 0 0 0 0 0 0 0.4927 1.2574 0.3772 C 0 0 0 0 0 0 1.6196 2.0457 0.0897 C 0 0 0 0 0 0 1.4828 3.4318 -0.1312 C 0 0 0 0 0 0 2.6373 4.1877 -0.4006 C 0 0 0 0 0 0 2.5384 5.5705 -0.6064 C 0 0 0 0 0 0 1.2888 6.2101 -0.5531 C 0 0 0 0 0 0 1.2830 7.5621 -0.7613 O 0 0 0 0 0 0 -3.0291 8.0569 -2.6219 S 0 0 0 0 0 0 -3.3805 11.4722 4.7751 H 0 0 0 0 0 0 -4.9479 10.7013 5.1228 H 0 0 0 0 0 0 -4.0708 11.5478 6.3914 H 0 0 0 0 0 0 -3.9207 9.7990 3.2158 H 0 0 0 0 0 0 -2.2634 5.9646 2.3189 H 0 0 0 0 0 0 -2.6123 6.8251 8.4762 H 0 0 0 0 0 0 -3.8356 7.6452 7.5074 H 0 0 0 0 0 0 -3.3575 5.9834 7.1174 H 0 0 0 0 0 0 -0.2528 3.7981 4.4239 H 0 0 0 0 0 0 -1.6447 4.0180 3.3725 H 0 0 0 0 0 0 -0.2044 5.0470 3.1860 H 0 0 0 0 0 0 -2.0765 5.5479 -0.6148 H 0 0 0 0 0 0 -1.9180 3.6367 0.3013 H 0 0 0 0 0 0 -1.6429 1.2524 0.6725 H 0 0 0 0 0 0 0.6029 0.1959 0.5477 H 0 0 0 0 0 0 2.5933 1.5790 0.0437 H 0 0 0 0 0 0 3.6076 3.7144 -0.4428 H 0 0 0 0 0 0 3.4296 6.1485 -0.8052 H 0 0 0 0 0 0 0.4455 7.9602 -0.5537 H 0 0 0 0 0 0 -4.1421 8.6261 -3.0929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01476067 > 53.9048 > 0.000140894 > 1 > ZINC01476067-1723 $$$$ ZINC01476207 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.8524 -4.6756 -4.2965 C 0 0 0 0 0 0 -1.0261 -4.0514 -3.1780 C 0 0 0 0 0 0 -1.3431 -4.2523 -1.8887 C 0 0 0 0 0 0 -0.5353 -3.6699 -0.8476 C 0 0 0 0 0 0 0.5343 -2.9005 -1.1577 C 0 0 0 0 0 0 0.9213 -2.6995 -2.5681 C 0 0 0 0 0 0 1.9174 -2.0437 -2.8817 O 0 0 0 0 0 0 0.1103 -3.2647 -3.5210 N 0 0 0 0 0 0 0.5047 -3.1081 -4.9404 C 0 0 0 0 0 0 1.7334 -3.9169 -5.3462 C 0 0 0 0 0 0 2.7235 -3.3244 -6.1744 C 0 0 0 0 0 0 3.8701 -4.0517 -6.5677 C 0 0 0 0 0 0 3.9932 -5.3745 -6.1163 C 0 0 0 0 0 0 3.0336 -5.9574 -5.3160 C 0 0 0 0 0 0 1.8860 -5.2581 -4.9117 C 0 0 0 0 0 0 3.3953 -7.2328 -5.0266 O 0 0 0 0 0 0 4.6289 -7.4355 -5.6674 C 0 0 0 0 0 0 4.9889 -6.2649 -6.3550 O 0 0 0 0 0 0 1.4001 -2.2624 -0.0691 C 0 0 2 0 0 0 2.3972 -2.6725 -0.2212 H 0 0 0 0 0 0 0.9691 -2.7313 1.3097 C 0 0 0 0 0 0 -0.1152 -3.5143 1.4974 C 0 0 0 0 0 0 -0.8959 -3.9387 0.4519 O 0 0 0 0 0 0 -0.5809 -3.9787 2.7126 N 0 0 0 0 0 0 1.7834 -2.3101 2.4062 C 0 0 0 0 0 0 2.4119 -1.9981 3.3280 N 0 0 0 0 0 0 1.4429 -0.7330 -0.1392 C 0 0 0 0 0 0 0.2238 -0.0167 -0.1616 C 0 0 0 0 0 0 0.2178 1.3893 -0.2267 C 0 0 0 0 0 0 1.4339 2.0951 -0.2665 C 0 0 0 0 0 0 2.6527 1.3921 -0.2366 C 0 0 0 0 0 0 2.6663 -0.0149 -0.1708 C 0 0 0 0 0 0 4.1971 -0.8150 -0.1128 Cl 0 0 0 0 0 0 -2.6146 -5.3427 -3.8919 H 0 0 0 0 0 0 -2.3690 -3.9079 -4.8739 H 0 0 0 0 0 0 -1.2339 -5.2740 -4.9666 H 0 0 0 0 0 0 -2.1992 -4.8549 -1.6189 H 0 0 0 0 0 0 -0.2908 -3.3200 -5.6498 H 0 0 0 0 0 0 0.7149 -2.0509 -5.1150 H 0 0 0 0 0 0 2.6132 -2.3016 -6.5048 H 0 0 0 0 0 0 4.6307 -3.6065 -7.1916 H 0 0 0 0 0 0 1.1506 -5.7419 -4.2867 H 0 0 0 0 0 0 4.5440 -8.2628 -6.3728 H 0 0 0 0 0 0 5.3920 -7.6711 -4.9246 H 0 0 0 0 0 0 -0.1296 -3.7734 3.5955 H 0 0 0 0 0 0 -1.3987 -4.5703 2.7685 H 0 0 0 0 0 0 -0.7176 -0.5465 -0.1279 H 0 0 0 0 0 0 -0.7196 1.9267 -0.2450 H 0 0 0 0 0 0 1.4341 3.1742 -0.3159 H 0 0 0 0 0 0 3.5873 1.9330 -0.2609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC01476207 > 19_S_27_5_21_20 > 68.7761 > 0.000139682 > 1 > 19_S_27_5_21_20 > 19_S_27_5_21_20 > ZINC01476207-1724 $$$$ ZINC01476208 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -2.0128 4.4017 0.1770 C 0 0 0 0 0 0 -0.8459 3.4210 0.1654 C 0 0 0 0 0 0 0.4237 3.8565 0.1249 C 0 0 0 0 0 0 1.5103 2.9112 0.0932 C 0 0 0 0 0 0 1.2641 1.5805 0.1250 C 0 0 0 0 0 0 -0.1255 1.0818 0.1309 C 0 0 0 0 0 0 -0.3834 -0.1239 0.1119 O 0 0 0 0 0 0 -1.1231 2.0242 0.1746 N 0 0 0 0 0 0 -2.5242 1.5444 0.1404 C 0 0 0 0 0 0 -2.9643 0.9790 -1.2070 C 0 0 0 0 0 0 -3.7398 -0.2100 -1.2515 C 0 0 0 0 0 0 -4.1633 -0.7539 -2.4857 C 0 0 0 0 0 0 -3.7952 -0.0790 -3.6595 C 0 0 0 0 0 0 -3.0464 1.0783 -3.6233 C 0 0 0 0 0 0 -2.6139 1.6395 -2.4120 C 0 0 0 0 0 0 -2.8339 1.5229 -4.8875 O 0 0 0 0 0 0 -3.4698 0.5967 -5.7310 C 0 0 0 0 0 0 -4.0767 -0.3987 -4.9477 O 0 0 0 0 0 0 2.4025 0.5581 0.1037 C 0 0 1 0 0 0 2.2379 -0.0328 -0.7960 H 0 0 0 0 0 0 3.7428 1.2441 -0.0950 C 0 0 0 0 0 0 3.8659 2.5888 -0.1242 C 0 0 0 0 0 0 2.7852 3.4215 0.0216 O 0 0 0 0 0 0 5.0428 3.2930 -0.2920 N 0 0 0 0 0 0 4.8746 0.3880 -0.2649 C 0 0 0 0 0 0 5.8227 -0.2617 -0.4101 N 0 0 0 0 0 0 2.4303 -0.3528 1.3347 C 0 0 0 0 0 0 2.4372 0.2373 2.6199 C 0 0 0 0 0 0 2.4615 -0.5630 3.7775 C 0 0 0 0 0 0 2.4829 -1.9646 3.6614 C 0 0 0 0 0 0 2.4843 -2.5616 2.3869 C 0 0 0 0 0 0 2.4608 -1.7670 1.2241 C 0 0 0 0 0 0 2.4882 -2.5632 -0.3097 Cl 0 0 0 0 0 0 -1.6616 5.4263 0.0488 H 0 0 0 0 0 0 -2.7112 4.2042 -0.6372 H 0 0 0 0 0 0 -2.5471 4.3601 1.1268 H 0 0 0 0 0 0 0.6432 4.9150 0.1093 H 0 0 0 0 0 0 -2.6285 0.7606 0.8935 H 0 0 0 0 0 0 -3.2562 2.2839 0.4536 H 0 0 0 0 0 0 -4.0060 -0.7186 -0.3361 H 0 0 0 0 0 0 -4.7474 -1.6611 -2.5286 H 0 0 0 0 0 0 -2.0307 2.5481 -2.4151 H 0 0 0 0 0 0 -2.7333 0.1405 -6.3936 H 0 0 0 0 0 0 -4.2274 1.1049 -6.3284 H 0 0 0 0 0 0 5.9429 2.8475 -0.4215 H 0 0 0 0 0 0 5.0500 4.3037 -0.3110 H 0 0 0 0 0 0 2.4246 1.3129 2.7232 H 0 0 0 0 0 0 2.4650 -0.1017 4.7548 H 0 0 0 0 0 0 2.5022 -2.5827 4.5472 H 0 0 0 0 0 0 2.5069 -3.6377 2.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC01476208 > 19_R_27_5_21_20 > 68.7761 > 0.000107447 > 1 > 19_R_27_5_21_20 > 19_R_27_5_21_20 > ZINC01476208-1725 $$$$ ZINC01478598 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3872 7.5538 6.7926 C 0 0 0 0 0 0 -1.7236 7.4309 6.3305 O 0 0 0 0 0 0 -2.0015 7.7626 5.0208 C 0 0 0 0 0 0 -1.0201 8.2078 4.1006 C 0 0 0 0 0 0 -1.3733 8.5241 2.7765 C 0 0 0 0 0 0 -2.7092 8.3940 2.3469 C 0 0 0 0 0 0 -3.6902 7.9631 3.2625 C 0 0 0 0 0 0 -3.3469 7.6454 4.6001 C 0 0 0 0 0 0 -4.2615 7.2120 5.5376 O 0 0 0 0 0 0 -5.6369 7.1990 5.1862 C 0 0 0 0 0 0 -3.0875 8.6878 0.9645 C 0 0 0 0 0 0 -4.1878 9.3880 0.6634 N 0 0 0 0 0 0 -4.2199 9.4933 -0.7115 N 0 0 0 0 0 0 -3.1438 8.8381 -1.1412 C 0 0 0 0 0 0 -2.4154 8.2956 -0.1476 N 0 0 0 0 0 0 -1.2561 7.5279 -0.2806 N 0 0 0 0 0 0 -1.2528 6.3352 0.1650 C 0 0 0 0 0 0 -0.0873 5.3961 0.1449 C 0 0 0 0 0 0 -0.2636 3.9877 0.3436 C 0 0 0 0 0 0 -1.5402 3.3813 0.5118 C 0 0 0 0 0 0 -1.6722 1.9939 0.7111 C 0 0 0 0 0 0 -0.5341 1.1729 0.7434 C 0 0 0 0 0 0 0.7372 1.7432 0.5692 C 0 0 0 0 0 0 0.8750 3.1324 0.3680 C 0 0 0 0 0 0 2.1672 3.6543 0.1886 C 0 0 0 0 0 0 2.3444 5.0270 -0.0229 C 0 0 0 0 0 0 1.2383 5.8919 -0.0484 C 0 0 0 0 0 0 1.5139 7.2155 -0.2567 O 0 0 0 0 0 0 -2.7090 8.6602 -2.8886 S 0 0 0 0 0 0 -0.3423 7.2605 7.8413 H 0 0 0 0 0 0 0.2882 6.9002 6.2389 H 0 0 0 0 0 0 -0.0343 8.5836 6.7236 H 0 0 0 0 0 0 0.0145 8.3165 4.3865 H 0 0 0 0 0 0 -0.6127 8.8665 2.0894 H 0 0 0 0 0 0 -4.7067 7.8804 2.9091 H 0 0 0 0 0 0 -6.2250 6.8924 6.0511 H 0 0 0 0 0 0 -5.9830 8.1896 4.8875 H 0 0 0 0 0 0 -5.8365 6.4875 4.3840 H 0 0 0 0 0 0 -2.1676 5.9590 0.6265 H 0 0 0 0 0 0 -2.4600 3.9417 0.4851 H 0 0 0 0 0 0 -2.6529 1.5574 0.8372 H 0 0 0 0 0 0 -0.6354 0.1079 0.8961 H 0 0 0 0 0 0 1.6090 1.1050 0.5887 H 0 0 0 0 0 0 3.0307 3.0053 0.2060 H 0 0 0 0 0 0 3.3397 5.4230 -0.1658 H 0 0 0 0 0 0 0.7228 7.7224 -0.4043 H 0 0 0 0 0 0 -3.7231 9.4111 -3.3262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01478598 > 48.323 > 0.000122156 > 1 > ZINC01478598-1726 $$$$ ZINC01480004 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -11.4664 7.8213 -6.7828 C 0 0 0 0 0 0 -10.1734 8.3913 -6.9214 O 0 0 0 0 0 0 -9.1173 7.7672 -6.2949 C 0 0 0 0 0 0 -7.8403 8.3304 -6.4863 C 0 0 0 0 0 0 -6.7014 7.7620 -5.8849 C 0 0 0 0 0 0 -6.8262 6.6087 -5.0804 C 0 0 0 0 0 0 -8.1036 6.0434 -4.8763 C 0 0 0 0 0 0 -9.2406 6.6146 -5.4798 C 0 0 0 0 0 0 -5.6826 6.0346 -4.4470 N 0 0 0 0 0 0 -5.5794 6.0493 -3.0465 C 0 0 0 0 0 0 -4.4670 5.4260 -2.6259 C 0 0 0 0 0 0 -3.5015 4.7872 -3.9439 S 0 0 0 0 0 0 -4.6673 5.3899 -5.1044 C 0 0 0 0 0 0 -4.4760 5.1314 -6.7426 S 0 0 0 0 0 0 -3.9869 5.2380 -1.2520 C 0 0 0 0 0 0 -4.5664 5.6565 -0.2502 O 0 0 0 0 0 0 -2.8346 4.5593 -1.1500 N 0 0 0 0 0 0 -2.1642 4.2667 0.1098 C 0 0 0 0 0 0 -1.0860 3.2042 -0.0321 C 0 0 0 0 0 0 -1.3334 1.9896 -0.7016 C 0 0 0 0 0 0 -0.3014 1.0405 -0.7858 C 0 0 0 0 0 0 0.9348 1.3363 -0.1869 C 0 0 0 0 0 0 1.1763 2.4881 0.4669 N 0 0 0 0 0 0 0.1850 3.3954 0.5466 C 0 0 0 0 0 0 -6.5248 6.6700 -2.2407 N 0 0 0 0 0 0 -11.7915 7.8197 -5.7416 H 0 0 0 0 0 0 -12.1834 8.4141 -7.3505 H 0 0 0 0 0 0 -11.4975 6.8034 -7.1739 H 0 0 0 0 0 0 -7.7354 9.2096 -7.1051 H 0 0 0 0 0 0 -5.7338 8.2146 -6.0472 H 0 0 0 0 0 0 -8.2126 5.1668 -4.2536 H 0 0 0 0 0 0 -10.1972 6.1488 -5.3008 H 0 0 0 0 0 0 -2.3829 4.2654 -2.0008 H 0 0 0 0 0 0 -2.8905 3.9195 0.8478 H 0 0 0 0 0 0 -1.7355 5.1901 0.5037 H 0 0 0 0 0 0 -2.2983 1.7864 -1.1432 H 0 0 0 0 0 0 -0.4512 0.0991 -1.2934 H 0 0 0 0 0 0 1.7493 0.6284 -0.2312 H 0 0 0 0 0 0 0.4166 4.3038 1.0833 H 0 0 0 0 0 0 -6.3978 6.7203 -1.2336 H 0 0 0 0 0 0 -7.2924 7.2090 -2.6224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01480004 > 29.5104 > 0.000103435 > 1 > ZINC01480004-1727 $$$$ ZINC01484470 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8176 -1.2188 0.7199 C 0 0 0 0 0 0 2.5607 -0.4396 0.3924 C 0 0 0 0 0 0 1.3029 -1.0733 0.4345 C 0 0 0 0 0 0 0.1360 -0.3480 0.1258 C 0 0 0 0 0 0 0.2075 1.0171 -0.2261 C 0 0 0 0 0 0 1.4741 1.6407 -0.2774 C 0 0 0 0 0 0 2.6435 0.9201 0.0324 C 0 0 0 0 0 0 -1.0111 1.7611 -0.5407 C 0 0 0 0 0 0 -2.0255 1.4727 -1.4063 C 0 0 0 0 0 0 -2.9370 2.5564 -1.3405 C 0 0 0 0 0 0 -2.5118 3.4641 -0.4674 N 0 0 0 0 0 0 -1.3498 2.9786 0.0439 N 0 0 0 0 0 0 -0.6735 3.7274 1.0386 C 0 0 0 0 0 0 -0.1587 3.0985 2.1921 C 0 0 0 0 0 0 0.5151 3.8508 3.1742 C 0 0 0 0 0 0 0.6765 5.2503 3.0202 C 0 0 0 0 0 0 0.1478 5.8728 1.8722 C 0 0 0 0 0 0 -0.5253 5.1219 0.8894 C 0 0 0 0 0 0 1.3213 6.0616 3.9273 O 0 0 0 0 0 0 1.8564 5.4640 5.0990 C 0 0 0 0 0 0 -4.2211 2.7435 -2.1069 C 0 0 0 0 0 0 -4.8774 3.9610 -1.7836 O 0 0 0 0 0 0 -6.0469 4.2316 -2.3474 C 0 0 0 0 0 0 -6.6249 3.5002 -3.1500 O 0 0 0 0 0 0 -6.4855 5.4477 -1.8615 N 0 0 0 0 0 0 -7.8802 5.6738 -1.9704 O 0 0 0 0 0 0 -2.1673 0.0777 -2.4151 Cl 0 0 0 0 0 0 4.2218 -1.6767 -0.1833 H 0 0 0 0 0 0 4.5809 -0.5671 1.1459 H 0 0 0 0 0 0 3.6097 -2.0089 1.4420 H 0 0 0 0 0 0 1.2266 -2.1182 0.6998 H 0 0 0 0 0 0 -0.8230 -0.8451 0.1587 H 0 0 0 0 0 0 1.5513 2.6825 -0.5539 H 0 0 0 0 0 0 3.6026 1.4162 -0.0109 H 0 0 0 0 0 0 -0.2790 2.0341 2.3301 H 0 0 0 0 0 0 0.8968 3.3289 4.0379 H 0 0 0 0 0 0 0.2590 6.9398 1.7467 H 0 0 0 0 0 0 -0.9287 5.6153 0.0170 H 0 0 0 0 0 0 1.0753 4.9976 5.7009 H 0 0 0 0 0 0 2.6182 4.7221 4.8559 H 0 0 0 0 0 0 2.3288 6.2323 5.7110 H 0 0 0 0 0 0 -4.0160 2.7229 -3.1781 H 0 0 0 0 0 0 -4.8925 1.9084 -1.9017 H 0 0 0 0 0 0 -6.1067 5.7859 -0.9884 H 0 0 0 0 0 0 -7.9785 6.5976 -1.8016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01484470 > 19.0362 > 4.28797e-05 > 1 > ZINC01484470-1728 $$$$ ZINC01485419 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1406 -1.8038 0.8569 C 0 0 0 0 0 0 -3.5990 -0.4319 0.6046 C 0 0 0 0 0 0 -4.2785 0.7604 0.5844 C 0 0 0 0 0 0 -3.3264 1.7361 0.3033 N 0 0 0 0 0 0 -3.4239 3.0905 0.1608 C 0 0 0 0 0 0 -2.2968 3.8324 -0.1157 C 0 0 0 0 0 0 -1.0368 3.2016 -0.2527 C 0 0 0 0 0 0 -0.9273 1.8346 -0.1109 C 0 0 0 0 0 0 -2.0890 1.0586 0.1721 C 0 0 0 0 0 0 -2.2460 -0.2517 0.3572 N 0 0 0 0 0 0 0.2485 1.1823 -0.2304 N 0 0 0 0 0 0 1.5494 1.7066 -0.6286 C 0 0 0 0 0 0 2.7002 0.7095 -0.4798 C 0 0 0 0 0 0 3.0044 0.1495 0.7929 C 0 0 0 0 0 0 4.0821 -0.7593 0.9193 C 0 0 0 0 0 0 4.8645 -1.0973 -0.1981 C 0 0 0 0 0 0 4.5763 -0.5340 -1.4522 C 0 0 0 0 0 0 3.5038 0.3653 -1.5991 C 0 0 0 0 0 0 3.2145 1.0240 -3.1721 Cl 0 0 0 0 0 0 2.1790 0.4979 1.8972 N 0 0 0 0 0 0 2.4266 0.3811 3.2522 C 0 0 0 0 0 0 3.4393 -0.0526 3.7997 O 0 0 0 0 0 0 1.3573 0.8443 3.9039 O 0 0 0 0 0 0 1.3565 0.8303 5.3204 C 0 0 0 0 0 0 -5.7268 1.0411 0.8259 C 0 0 0 0 0 0 -6.3126 1.7899 -0.2160 O 0 0 0 0 0 0 -4.9040 -2.0644 0.1240 H 0 0 0 0 0 0 -3.3577 -2.5605 0.7967 H 0 0 0 0 0 0 -4.5893 -1.8740 1.8474 H 0 0 0 0 0 0 -4.4170 3.5154 0.2581 H 0 0 0 0 0 0 -2.3787 4.9087 -0.2375 H 0 0 0 0 0 0 -0.1621 3.8045 -0.4745 H 0 0 0 0 0 0 0.1471 0.1693 -0.2087 H 0 0 0 0 0 0 1.4684 2.0781 -1.6488 H 0 0 0 0 0 0 1.7909 2.5728 -0.0112 H 0 0 0 0 0 0 4.3230 -1.2193 1.8661 H 0 0 0 0 0 0 5.6854 -1.7910 -0.0908 H 0 0 0 0 0 0 5.1798 -0.7924 -2.3100 H 0 0 0 0 0 0 1.2910 0.9276 1.6664 H 0 0 0 0 0 0 1.4645 -0.1873 5.6980 H 0 0 0 0 0 0 2.1734 1.4360 5.7148 H 0 0 0 0 0 0 0.4175 1.2363 5.6959 H 0 0 0 0 0 0 -6.2776 0.1055 0.9307 H 0 0 0 0 0 0 -5.8480 1.5820 1.7654 H 0 0 0 0 0 0 -7.2485 1.8236 -0.0788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01485419 > 22.8136 > 8.92199e-05 > 1 > ZINC01485419-1729 $$$$ ZINC01485419 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6865 -1.1941 2.3659 C 0 0 0 0 0 0 -3.2497 -0.1022 1.4378 C 0 0 0 0 0 0 -4.1016 0.7371 0.7375 C 0 0 0 0 0 0 -3.2286 1.5560 0.0366 N 0 0 0 0 0 0 -3.5643 2.5819 -0.8231 C 0 0 0 0 0 0 -2.5429 3.2852 -1.4363 C 0 0 0 0 0 0 -1.1835 2.9496 -1.1787 C 0 0 0 0 0 0 -0.8840 1.9148 -0.3126 C 0 0 0 0 0 0 -1.9636 1.2611 0.2610 C 0 0 0 0 0 0 0.3674 1.5061 -0.0247 N 0 0 0 0 0 0 1.6469 2.1780 -0.1616 C 0 0 0 0 0 0 2.7851 1.1693 -0.2414 C 0 0 0 0 0 0 3.2641 0.4965 0.9199 C 0 0 0 0 0 0 4.3503 -0.3976 0.8163 C 0 0 0 0 0 0 4.9379 -0.6648 -0.4324 C 0 0 0 0 0 0 4.4486 -0.0297 -1.5867 C 0 0 0 0 0 0 3.3808 0.8829 -1.4979 C 0 0 0 0 0 0 2.8191 1.6269 -2.9553 Cl 0 0 0 0 0 0 2.7506 0.7339 2.2206 N 0 0 0 0 0 0 1.6079 0.1556 2.7407 C 0 0 0 0 0 0 0.6388 -0.2901 2.1120 O 0 0 0 0 0 0 1.6875 0.2169 4.0678 O 0 0 0 0 0 0 0.6444 -0.3239 4.8607 C 0 0 0 0 0 0 -5.6018 0.8030 0.7068 C 0 0 0 0 0 0 -6.1125 0.8711 -0.6071 O 0 0 0 0 0 0 -4.2720 -1.9485 1.8389 H 0 0 0 0 0 0 -2.8347 -1.7018 2.8191 H 0 0 0 0 0 0 -4.3036 -0.8036 3.1757 H 0 0 0 0 0 0 -4.6240 2.7657 -0.9870 H 0 0 0 0 0 0 -2.7815 4.0878 -2.1312 H 0 0 0 0 0 0 -0.3883 3.4921 -1.6813 H 0 0 0 0 0 0 0.4608 0.6720 0.5535 H 0 0 0 0 0 0 1.6576 2.8498 -1.0178 H 0 0 0 0 0 0 1.8101 2.8103 0.7126 H 0 0 0 0 0 0 4.7388 -0.8946 1.6944 H 0 0 0 0 0 0 5.7638 -1.3579 -0.5061 H 0 0 0 0 0 0 4.8971 -0.2396 -2.5475 H 0 0 0 0 0 0 3.4160 0.9982 2.9328 H 0 0 0 0 0 0 -0.3000 0.1834 4.6603 H 0 0 0 0 0 0 0.5181 -1.3892 4.6626 H 0 0 0 0 0 0 0.8799 -0.2003 5.9178 H 0 0 0 0 0 0 -6.0261 -0.0764 1.1931 H 0 0 0 0 0 0 -5.9497 1.6692 1.2714 H 0 0 0 0 0 0 -7.0510 0.7334 -0.5806 H 0 0 0 0 0 0 -1.9350 0.2533 1.1260 N 0 3 0 0 0 0 -1.0757 -0.1579 1.4939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485419 > 33.5978 > 0.000114002 > 1 > ZINC01485419-1730 $$$$ ZINC01485419 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6865 -1.1941 2.3659 C 0 0 0 0 0 0 -3.2497 -0.1022 1.4378 C 0 0 0 0 0 0 -4.1016 0.7371 0.7375 C 0 0 0 0 0 0 -3.2286 1.5560 0.0366 N 0 0 0 0 0 0 -3.5643 2.5819 -0.8231 C 0 0 0 0 0 0 -2.5429 3.2852 -1.4363 C 0 0 0 0 0 0 -1.1835 2.9496 -1.1787 C 0 0 0 0 0 0 -0.8840 1.9148 -0.3126 C 0 0 0 0 0 0 -1.9636 1.2611 0.2610 C 0 0 0 0 0 0 0.3674 1.5061 -0.0247 N 0 0 0 0 0 0 1.6469 2.1780 -0.1616 C 0 0 0 0 0 0 2.7851 1.1693 -0.2414 C 0 0 0 0 0 0 3.2641 0.4965 0.9199 C 0 0 0 0 0 0 4.3503 -0.3976 0.8163 C 0 0 0 0 0 0 4.9379 -0.6648 -0.4324 C 0 0 0 0 0 0 4.4486 -0.0297 -1.5867 C 0 0 0 0 0 0 3.3808 0.8829 -1.4979 C 0 0 0 0 0 0 2.8191 1.6269 -2.9553 Cl 0 0 0 0 0 0 2.7506 0.7339 2.2206 N 0 0 0 0 0 0 1.6079 0.1556 2.7407 C 0 0 0 0 0 0 0.6388 -0.2901 2.1120 O 0 0 0 0 0 0 1.6875 0.2169 4.0678 O 0 0 0 0 0 0 0.6444 -0.3239 4.8607 C 0 0 0 0 0 0 -5.6018 0.8030 0.7068 C 0 0 0 0 0 0 -6.1125 0.8711 -0.6071 O 0 0 0 0 0 0 -4.2720 -1.9485 1.8389 H 0 0 0 0 0 0 -2.8347 -1.7018 2.8191 H 0 0 0 0 0 0 -4.3036 -0.8036 3.1757 H 0 0 0 0 0 0 -4.6240 2.7657 -0.9870 H 0 0 0 0 0 0 -2.7815 4.0878 -2.1312 H 0 0 0 0 0 0 -0.3883 3.4921 -1.6813 H 0 0 0 0 0 0 0.4608 0.6720 0.5535 H 0 0 0 0 0 0 1.6576 2.8498 -1.0178 H 0 0 0 0 0 0 1.8101 2.8103 0.7126 H 0 0 0 0 0 0 4.7388 -0.8946 1.6944 H 0 0 0 0 0 0 5.7638 -1.3579 -0.5061 H 0 0 0 0 0 0 4.8971 -0.2396 -2.5475 H 0 0 0 0 0 0 3.4160 0.9982 2.9328 H 0 0 0 0 0 0 -0.3000 0.1834 4.6603 H 0 0 0 0 0 0 0.5181 -1.3892 4.6626 H 0 0 0 0 0 0 0.8799 -0.2003 5.9178 H 0 0 0 0 0 0 -6.0261 -0.0764 1.1931 H 0 0 0 0 0 0 -5.9497 1.6692 1.2714 H 0 0 0 0 0 0 -7.0510 0.7334 -0.5806 H 0 0 0 0 0 0 -1.9350 0.2533 1.1260 N 0 3 0 0 0 0 -1.0757 -0.1579 1.4939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485419 > 33.5978 > 0.000114002 > 1 > ZINC01485419-1731 $$$$ ZINC01485425 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6082 1.0817 -4.2041 C 0 0 0 0 0 0 -4.6662 0.3422 -3.4478 C 0 0 0 0 0 0 -6.0231 0.5351 -3.4778 C 0 0 0 0 0 0 -6.5640 -0.4251 -2.6288 N 0 0 0 0 0 0 -7.8577 -0.7051 -2.2928 C 0 0 0 0 0 0 -8.1335 -1.7481 -1.4385 C 0 0 0 0 0 0 -7.0807 -2.5253 -0.9021 C 0 0 0 0 0 0 -5.7727 -2.2347 -1.2105 C 0 0 0 0 0 0 -5.4713 -1.1643 -2.1067 C 0 0 0 0 0 0 -4.3198 -0.6929 -2.5913 N 0 0 0 0 0 0 -4.7858 -3.0302 -0.6837 O 0 0 0 0 0 0 -3.8507 -2.3680 0.1606 C 0 0 0 0 0 0 -2.4742 -3.0177 0.0802 C 0 0 0 0 0 0 -1.4032 -2.3905 -0.6144 C 0 0 0 0 0 0 -0.1398 -3.0255 -0.6650 C 0 0 0 0 0 0 0.0689 -4.2590 -0.0242 C 0 0 0 0 0 0 -0.9871 -4.8752 0.6683 C 0 0 0 0 0 0 -2.2531 -4.2628 0.7218 C 0 0 0 0 0 0 -3.5131 -5.0699 1.5904 Cl 0 0 0 0 0 0 -1.6092 -1.1571 -1.2916 N 0 0 0 0 0 0 -0.7366 -0.0849 -1.3141 C 0 0 0 0 0 0 0.4105 -0.0499 -0.8697 O 0 0 0 0 0 0 -1.3447 0.9445 -1.9049 O 0 0 0 0 0 0 -0.6519 2.1742 -2.0242 C 0 0 0 0 0 0 -6.8359 1.5169 -4.2593 C 0 0 0 0 0 0 -7.6932 2.2787 -3.4384 O 0 0 0 0 0 0 -3.3904 2.0402 -3.7340 H 0 0 0 0 0 0 -2.6784 0.5137 -4.2468 H 0 0 0 0 0 0 -3.9148 1.2747 -5.2316 H 0 0 0 0 0 0 -8.6186 -0.0668 -2.7280 H 0 0 0 0 0 0 -9.1634 -1.9747 -1.1769 H 0 0 0 0 0 0 -7.2950 -3.3552 -0.2347 H 0 0 0 0 0 0 -4.2139 -2.4391 1.1860 H 0 0 0 0 0 0 -3.7879 -1.2963 -0.0243 H 0 0 0 0 0 0 0.6821 -2.5736 -1.2021 H 0 0 0 0 0 0 1.0388 -4.7323 -0.0680 H 0 0 0 0 0 0 -0.8294 -5.8237 1.1602 H 0 0 0 0 0 0 -2.5305 -0.9666 -1.6828 H 0 0 0 0 0 0 -0.3784 2.5620 -1.0420 H 0 0 0 0 0 0 0.2568 2.0514 -2.6149 H 0 0 0 0 0 0 -1.2841 2.9114 -2.5182 H 0 0 0 0 0 0 -6.1818 2.2007 -4.8014 H 0 0 0 0 0 0 -7.4310 0.9931 -5.0086 H 0 0 0 0 0 0 -8.0962 2.9558 -3.9628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01485425 > 17.035 > 0.000118633 > 1 > ZINC01485425-1732 $$$$ ZINC01485425 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2446 -1.8165 -6.4206 C 0 0 0 0 0 0 -6.2597 -1.1734 -5.0671 C 0 0 0 0 0 0 -7.3324 -0.4832 -4.5260 C 0 0 0 0 0 0 -6.8609 -0.0976 -3.2804 N 0 0 0 0 0 0 -7.5468 0.6176 -2.3208 C 0 0 0 0 0 0 -6.9013 0.9068 -1.1325 C 0 0 0 0 0 0 -5.5630 0.4693 -0.9185 C 0 0 0 0 0 0 -4.9059 -0.2481 -1.9043 C 0 0 0 0 0 0 -5.6222 -0.4909 -3.0615 C 0 0 0 0 0 0 -3.6134 -0.7115 -1.8184 O 0 0 0 0 0 0 -3.1828 -1.1995 -0.5527 C 0 0 0 0 0 0 -2.0169 -2.1721 -0.7048 C 0 0 0 0 0 0 -0.7299 -1.8948 -0.1642 C 0 0 0 0 0 0 0.3043 -2.8501 -0.3125 C 0 0 0 0 0 0 0.0687 -4.0682 -0.9728 C 0 0 0 0 0 0 -1.2018 -4.3429 -1.5048 C 0 0 0 0 0 0 -2.2399 -3.4025 -1.3756 C 0 0 0 0 0 0 -3.7832 -3.7836 -2.0623 Cl 0 0 0 0 0 0 -0.4698 -0.6465 0.4675 N 0 0 0 0 0 0 0.3833 -0.4115 1.5315 C 0 0 0 0 0 0 1.0647 -1.2359 2.1349 O 0 0 0 0 0 0 0.3291 0.8897 1.8199 O 0 0 0 0 0 0 1.1344 1.3909 2.8750 C 0 0 0 0 0 0 -8.6960 -0.1993 -5.0883 C 0 0 0 0 0 0 -9.0693 1.1538 -4.9402 O 0 0 0 0 0 0 -6.3739 -1.0762 -7.2110 H 0 0 0 0 0 0 -5.3048 -2.3354 -6.6108 H 0 0 0 0 0 0 -7.0465 -2.5489 -6.5205 H 0 0 0 0 0 0 -8.5601 0.9304 -2.5652 H 0 0 0 0 0 0 -7.4193 1.4806 -0.3658 H 0 0 0 0 0 0 -5.0594 0.7153 0.0118 H 0 0 0 0 0 0 -3.9910 -1.7348 -0.0504 H 0 0 0 0 0 0 -2.9308 -0.3578 0.0907 H 0 0 0 0 0 0 1.2970 -2.6608 0.0724 H 0 0 0 0 0 0 0.8675 -4.7896 -1.0733 H 0 0 0 0 0 0 -1.3798 -5.2794 -2.0139 H 0 0 0 0 0 0 -0.9759 0.1675 0.1617 H 0 0 0 0 0 0 0.8778 0.9125 3.8212 H 0 0 0 0 0 0 2.1920 1.2145 2.6736 H 0 0 0 0 0 0 0.9828 2.4646 2.9833 H 0 0 0 0 0 0 -8.7232 -0.4473 -6.1502 H 0 0 0 0 0 0 -9.4402 -0.8318 -4.6020 H 0 0 0 0 0 0 -9.8472 1.3162 -5.4591 H 0 0 0 0 0 0 -5.2188 -1.1593 -4.1337 N 0 3 0 0 0 0 -4.3067 -1.5901 -4.2207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01485425 > 37.686 > 9.05658e-05 > 1 > ZINC01485425-1733 $$$$ ZINC01485425 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2446 -1.8165 -6.4206 C 0 0 0 0 0 0 -6.2597 -1.1734 -5.0671 C 0 0 0 0 0 0 -7.3324 -0.4832 -4.5260 C 0 0 0 0 0 0 -6.8609 -0.0976 -3.2804 N 0 0 0 0 0 0 -7.5468 0.6176 -2.3208 C 0 0 0 0 0 0 -6.9013 0.9068 -1.1325 C 0 0 0 0 0 0 -5.5630 0.4693 -0.9185 C 0 0 0 0 0 0 -4.9059 -0.2481 -1.9043 C 0 0 0 0 0 0 -5.6222 -0.4909 -3.0615 C 0 0 0 0 0 0 -3.6134 -0.7115 -1.8184 O 0 0 0 0 0 0 -3.1828 -1.1995 -0.5527 C 0 0 0 0 0 0 -2.0169 -2.1721 -0.7048 C 0 0 0 0 0 0 -0.7299 -1.8948 -0.1642 C 0 0 0 0 0 0 0.3043 -2.8501 -0.3125 C 0 0 0 0 0 0 0.0687 -4.0682 -0.9728 C 0 0 0 0 0 0 -1.2018 -4.3429 -1.5048 C 0 0 0 0 0 0 -2.2399 -3.4025 -1.3756 C 0 0 0 0 0 0 -3.7832 -3.7836 -2.0623 Cl 0 0 0 0 0 0 -0.4698 -0.6465 0.4675 N 0 0 0 0 0 0 0.3833 -0.4115 1.5315 C 0 0 0 0 0 0 1.0647 -1.2359 2.1349 O 0 0 0 0 0 0 0.3291 0.8897 1.8199 O 0 0 0 0 0 0 1.1344 1.3909 2.8750 C 0 0 0 0 0 0 -8.6960 -0.1993 -5.0883 C 0 0 0 0 0 0 -9.0693 1.1538 -4.9402 O 0 0 0 0 0 0 -6.3739 -1.0762 -7.2110 H 0 0 0 0 0 0 -5.3048 -2.3354 -6.6108 H 0 0 0 0 0 0 -7.0465 -2.5489 -6.5205 H 0 0 0 0 0 0 -8.5601 0.9304 -2.5652 H 0 0 0 0 0 0 -7.4193 1.4806 -0.3658 H 0 0 0 0 0 0 -5.0594 0.7153 0.0118 H 0 0 0 0 0 0 -3.9910 -1.7348 -0.0504 H 0 0 0 0 0 0 -2.9308 -0.3578 0.0907 H 0 0 0 0 0 0 1.2970 -2.6608 0.0724 H 0 0 0 0 0 0 0.8675 -4.7896 -1.0733 H 0 0 0 0 0 0 -1.3798 -5.2794 -2.0139 H 0 0 0 0 0 0 -0.9759 0.1675 0.1617 H 0 0 0 0 0 0 0.8778 0.9125 3.8212 H 0 0 0 0 0 0 2.1920 1.2145 2.6736 H 0 0 0 0 0 0 0.9828 2.4646 2.9833 H 0 0 0 0 0 0 -8.7232 -0.4473 -6.1502 H 0 0 0 0 0 0 -9.4402 -0.8318 -4.6020 H 0 0 0 0 0 0 -9.8472 1.3162 -5.4591 H 0 0 0 0 0 0 -5.2188 -1.1593 -4.1337 N 0 3 0 0 0 0 -4.3067 -1.5901 -4.2207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01485425 > 37.686 > 9.05658e-05 > 1 > ZINC01485425-1734 $$$$ ZINC01486054 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2970 -4.4444 0.0990 C 0 0 0 0 0 0 -2.3032 -2.9301 0.0900 C 0 0 0 0 0 0 -1.1094 -2.1856 0.0958 C 0 0 0 0 0 0 -1.2618 -0.7897 0.0871 C 0 0 0 0 0 0 -2.4700 -0.2042 0.0736 N 0 0 0 0 0 0 -3.5274 -1.0073 0.0664 C 0 0 0 0 0 0 -3.5112 -2.3361 0.0762 N 0 0 0 0 0 0 -4.8849 -0.3433 0.0575 C 0 0 0 0 0 0 -0.1822 0.0052 0.0911 N 0 0 0 0 0 0 -0.1660 1.4547 0.1166 C 0 0 0 0 0 0 1.2425 2.0099 0.0807 C 0 0 0 0 0 0 1.7402 2.7584 1.1668 C 0 0 0 0 0 0 3.0517 3.2709 1.1296 C 0 0 0 0 0 0 3.8697 3.0426 0.0041 C 0 0 0 0 0 0 3.3760 2.2844 -1.0771 C 0 0 0 0 0 0 2.0650 1.7710 -1.0397 C 0 0 0 0 0 0 5.1518 3.5338 -0.0282 O 0 0 0 0 0 0 5.4074 4.7726 -0.5735 C 0 0 0 0 0 0 6.7814 5.0743 -0.7053 C 0 0 0 0 0 0 7.1620 6.2816 -1.2376 C 0 0 0 0 0 0 6.1527 7.1891 -1.6375 C 0 0 0 0 0 0 6.2016 8.4038 -2.1739 N 0 0 0 0 0 0 4.8750 8.7829 -2.3391 C 0 0 0 0 0 0 4.0139 7.8098 -1.9070 C 0 0 0 0 0 0 4.8107 6.7629 -1.4479 N 0 0 0 0 0 0 4.4005 5.5725 -0.9238 N 0 0 0 0 0 0 2.5846 7.8675 -1.9269 N 0 3 0 0 0 0 1.9310 6.9289 -1.4908 O 0 0 0 0 0 0 2.0742 8.8825 -2.3895 O 0 5 0 0 0 0 0.4498 -2.9405 0.1123 Cl 0 0 0 0 0 0 -1.7882 -4.8126 0.9896 H 0 0 0 0 0 0 -3.3108 -4.8454 0.0936 H 0 0 0 0 0 0 -1.7745 -4.8230 -0.7791 H 0 0 0 0 0 0 -5.2163 -0.1617 1.0792 H 0 0 0 0 0 0 -4.8448 0.6109 -0.4680 H 0 0 0 0 0 0 -5.6220 -0.9746 -0.4387 H 0 0 0 0 0 0 0.7093 -0.4656 0.1306 H 0 0 0 0 0 0 -0.7228 1.8364 -0.7407 H 0 0 0 0 0 0 -0.6878 1.8029 1.0092 H 0 0 0 0 0 0 1.1182 2.9435 2.0304 H 0 0 0 0 0 0 3.4288 3.8476 1.9609 H 0 0 0 0 0 0 4.0015 2.1023 -1.9382 H 0 0 0 0 0 0 1.6870 1.1970 -1.8734 H 0 0 0 0 0 0 7.5277 4.3522 -0.3871 H 0 0 0 0 0 0 8.2042 6.5557 -1.3588 H 0 0 0 0 0 0 4.6262 9.7462 -2.7634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01486054 > -97.0226 > 8.27193e-05 > 1 > ZINC01486054-1735 $$$$ ZINC01486054 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.2946 -4.4291 0.0209 C 0 0 0 0 0 0 -2.2969 -2.9148 0.0436 C 0 0 0 0 0 0 -1.1020 -2.1717 0.0594 C 0 0 0 0 0 0 -1.2536 -0.7763 0.0816 C 0 0 0 0 0 0 -2.4593 -0.1866 0.0854 N 0 0 0 0 0 0 -3.5187 -0.9886 0.0668 C 0 0 0 0 0 0 -3.5028 -2.3168 0.0478 N 0 0 0 0 0 0 -4.8774 -0.3270 0.0789 C 0 0 0 0 0 0 -0.1711 0.0154 0.0976 N 0 0 0 0 0 0 -0.1532 1.4621 0.1853 C 0 0 0 0 0 0 1.2539 2.0223 0.1343 C 0 0 0 0 0 0 1.7618 2.7694 1.2162 C 0 0 0 0 0 0 3.0722 3.2833 1.1671 C 0 0 0 0 0 0 3.8785 3.0582 0.0321 C 0 0 0 0 0 0 3.3752 2.2996 -1.0452 C 0 0 0 0 0 0 2.0650 1.7860 -0.9946 C 0 0 0 0 0 0 5.1580 3.5551 -0.0141 O 0 0 0 0 0 0 5.4010 4.7920 -0.5674 C 0 0 0 0 0 0 6.7772 5.1110 -0.6773 C 0 0 0 0 0 0 7.1420 6.3214 -1.2169 C 0 0 0 0 0 0 6.0869 7.1266 -1.6072 C 0 0 0 0 0 0 4.8160 8.7501 -2.3735 C 0 0 0 0 0 0 3.9542 7.7667 -1.9464 C 0 0 0 0 0 0 4.8078 6.7735 -1.4771 N 0 0 0 0 0 0 4.3782 5.5738 -0.9444 N 0 0 0 0 0 0 2.5201 7.7906 -1.9882 N 0 3 0 0 0 0 1.8845 6.8390 -1.5577 O 0 0 0 0 0 0 2.0095 8.7972 -2.4659 O 0 5 0 0 0 0 0.4579 -2.9255 0.0521 Cl 0 0 0 0 0 0 -1.7829 -4.8177 0.9011 H 0 0 0 0 0 0 -3.3096 -4.8273 0.0122 H 0 0 0 0 0 0 -1.7779 -4.7913 -0.8676 H 0 0 0 0 0 0 -5.2592 -0.2806 1.0982 H 0 0 0 0 0 0 -4.8216 0.6874 -0.3163 H 0 0 0 0 0 0 -5.5846 -0.8909 -0.5294 H 0 0 0 0 0 0 0.7135 -0.4677 0.1406 H 0 0 0 0 0 0 -0.7348 1.8788 -0.6387 H 0 0 0 0 0 0 -0.6515 1.7687 1.1063 H 0 0 0 0 0 0 1.1476 2.9466 2.0877 H 0 0 0 0 0 0 3.4519 3.8519 2.0030 H 0 0 0 0 0 0 3.9873 2.1086 -1.9139 H 0 0 0 0 0 0 1.6775 1.2084 -1.8222 H 0 0 0 0 0 0 7.5195 4.3941 -0.3346 H 0 0 0 0 0 0 8.1760 6.6339 -1.3335 H 0 0 0 0 0 0 4.5740 9.7115 -2.8152 H 0 0 0 0 0 0 6.1367 8.3421 -2.1576 N 0 3 0 0 0 0 6.9650 8.8841 -2.3843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 24 1 0 0 0 21 46 2 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 46 47 1 0 0 0 M CHG 3 26 1 28 -1 46 1 M END > ZINC01486054 > -45.7916 > 6.92131e-05 > 1 > ZINC01486054-1736 $$$$ ZINC01486060 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.5140 3.5231 -2.4723 C 0 0 0 0 0 0 -7.7842 4.6973 -1.8544 C 0 0 0 0 0 0 -6.3938 4.6750 -1.6433 C 0 0 0 0 0 0 -5.8473 5.8309 -1.0620 C 0 0 0 0 0 0 -6.6041 6.8900 -0.7305 N 0 0 0 0 0 0 -7.9062 6.7962 -0.9744 C 0 0 0 0 0 0 -8.5375 5.7618 -1.5193 N 0 0 0 0 0 0 -8.7531 7.9920 -0.6046 C 0 0 0 0 0 0 -4.5376 5.9149 -0.8193 N 0 0 0 0 0 0 -3.8091 6.9884 -0.1792 C 0 0 0 0 0 0 -2.3320 6.6614 -0.0477 C 0 0 0 0 0 0 -1.4419 7.5992 0.5024 C 0 0 0 0 0 0 -0.0839 7.2531 0.6151 C 0 0 0 0 0 0 0.3315 5.9867 0.1695 C 0 0 0 0 0 0 -0.6371 5.1160 -0.3649 C 0 0 0 0 0 0 -1.9399 5.4398 -0.4827 N 0 0 0 0 0 0 1.6455 5.6053 0.2721 O 0 0 0 0 0 0 1.9807 4.6377 1.1884 C 0 0 0 0 0 0 3.1431 3.9039 0.8710 C 0 0 0 0 0 0 3.5642 2.9089 1.7191 C 0 0 0 0 0 0 2.8099 2.6581 2.8904 C 0 0 0 0 0 0 2.9561 1.7848 3.8810 N 0 0 0 0 0 0 1.8939 2.0293 4.7430 C 0 0 0 0 0 0 1.0993 3.0481 4.2891 C 0 0 0 0 0 0 1.6639 3.4745 3.0890 N 0 0 0 0 0 0 1.2184 4.4674 2.2666 N 0 0 0 0 0 0 -0.0722 3.5651 4.9270 N 0 3 0 0 0 0 -0.6719 4.5079 4.4265 O 0 0 0 0 0 0 -0.4204 3.0281 5.9734 O 0 5 0 0 0 0 -5.4184 3.3094 -2.0730 Cl 0 0 0 0 0 0 -8.3778 2.6323 -1.8595 H 0 0 0 0 0 0 -9.5828 3.7202 -2.5574 H 0 0 0 0 0 0 -8.1226 3.3203 -3.4689 H 0 0 0 0 0 0 -9.7836 7.6939 -0.4111 H 0 0 0 0 0 0 -8.3647 8.4762 0.2913 H 0 0 0 0 0 0 -8.7493 8.7157 -1.4188 H 0 0 0 0 0 0 -3.9391 5.1230 -1.0324 H 0 0 0 0 0 0 -4.2295 7.1703 0.8106 H 0 0 0 0 0 0 -3.9308 7.9035 -0.7597 H 0 0 0 0 0 0 -1.7935 8.5622 0.8413 H 0 0 0 0 0 0 0.6274 7.9453 1.0407 H 0 0 0 0 0 0 -0.3569 4.1326 -0.7126 H 0 0 0 0 0 0 3.6949 4.1263 -0.0376 H 0 0 0 0 0 0 4.4496 2.3159 1.5179 H 0 0 0 0 0 0 1.7730 1.4481 5.6471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01486060 > -162.282 > 8.935e-05 > 1 > ZINC01486060-1737 $$$$ ZINC01486060 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.4999 3.4111 -2.0812 C 0 0 0 0 0 0 -7.7496 4.6448 -1.6247 C 0 0 0 0 0 0 -6.3642 4.6213 -1.3798 C 0 0 0 0 0 0 -5.8003 5.8382 -0.9640 C 0 0 0 0 0 0 -6.5328 6.9520 -0.8069 N 0 0 0 0 0 0 -7.8327 6.8544 -1.0650 C 0 0 0 0 0 0 -8.4788 5.7650 -1.4657 N 0 0 0 0 0 0 -8.6581 8.1094 -0.8971 C 0 0 0 0 0 0 -4.4929 5.9243 -0.7069 N 0 0 0 0 0 0 -3.7362 7.0828 -0.2849 C 0 0 0 0 0 0 -2.2624 6.7562 -0.1147 C 0 0 0 0 0 0 -1.3609 7.7348 0.3372 C 0 0 0 0 0 0 -0.0071 7.3899 0.4888 C 0 0 0 0 0 0 0.3971 6.0778 0.1817 C 0 0 0 0 0 0 -0.5823 5.1717 -0.2729 C 0 0 0 0 0 0 -1.8795 5.4920 -0.4173 N 0 0 0 0 0 0 1.7081 5.6948 0.3308 O 0 0 0 0 0 0 2.0166 4.7167 1.2460 C 0 0 0 0 0 0 3.1958 3.9906 0.9521 C 0 0 0 0 0 0 3.5856 2.9825 1.8018 C 0 0 0 0 0 0 2.7542 2.7835 2.8901 C 0 0 0 0 0 0 1.7959 2.0704 4.7375 C 0 0 0 0 0 0 1.0085 3.1007 4.2782 C 0 0 0 0 0 0 1.6570 3.5069 3.1166 N 0 0 0 0 0 0 1.2136 4.5311 2.3026 N 0 0 0 0 0 0 -0.1902 3.6130 4.8780 N 0 3 0 0 0 0 -0.7703 4.5577 4.3618 O 0 0 0 0 0 0 -0.5618 3.0572 5.9051 O 0 5 0 0 0 0 -5.4140 3.1859 -1.5774 Cl 0 0 0 0 0 0 -8.4035 2.6170 -1.3412 H 0 0 0 0 0 0 -9.5606 3.6211 -2.2211 H 0 0 0 0 0 0 -8.0949 3.0535 -3.0275 H 0 0 0 0 0 0 -9.6683 7.8654 -0.5680 H 0 0 0 0 0 0 -8.2105 8.7736 -0.1577 H 0 0 0 0 0 0 -8.7231 8.6411 -1.8457 H 0 0 0 0 0 0 -3.9120 5.1031 -0.8338 H 0 0 0 0 0 0 -4.1404 7.4528 0.6581 H 0 0 0 0 0 0 -3.8515 7.8774 -1.0230 H 0 0 0 0 0 0 -1.7047 8.7330 0.5682 H 0 0 0 0 0 0 0.7074 8.1199 0.8399 H 0 0 0 0 0 0 -0.3152 4.1550 -0.5205 H 0 0 0 0 0 0 3.7681 4.2389 0.0614 H 0 0 0 0 0 0 4.4752 2.3796 1.6418 H 0 0 0 0 0 0 1.6569 1.4614 5.6251 H 0 0 0 0 0 0 2.8768 1.8836 3.8689 N 0 3 0 0 0 0 3.6071 1.1867 3.9795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 24 1 0 0 0 21 45 2 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 45 46 1 0 0 0 M CHG 3 26 1 28 -1 45 1 M END > ZINC01486060 > -107.283 > 6.55553e-05 > 1 > ZINC01486060-1738 $$$$ ZINC01486458 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1116 0.8760 0.2625 C 0 0 0 0 0 0 1.1206 1.5562 0.2383 C 0 0 0 0 0 0 1.1448 2.9582 0.1128 C 0 0 0 0 0 0 -0.0591 3.6821 0.0114 C 0 0 0 0 0 0 -1.3053 3.0000 0.0249 C 0 0 0 0 0 0 -1.3179 1.5959 0.1564 C 0 0 0 0 0 0 -2.4868 3.6445 -0.0855 N 0 0 0 0 0 0 -2.6666 5.0491 -0.4388 C 0 0 0 0 0 0 -1.6650 5.9660 0.2812 C 0 0 1 0 0 0 -1.7900 5.8478 1.3584 H 0 0 0 0 0 0 0.0215 5.4432 -0.1264 S 0 0 0 0 0 0 -1.8682 7.4455 -0.0742 C 0 0 0 0 0 0 -3.1489 7.8671 0.3780 O 0 0 0 0 0 0 -3.5285 9.1698 0.1412 C 0 0 0 0 0 0 -2.7194 10.1332 -0.5115 C 0 0 0 0 0 0 -3.1921 11.4450 -0.7101 C 0 0 0 0 0 0 -4.4754 11.8147 -0.2592 C 0 0 0 0 0 0 -5.2844 10.8603 0.3888 C 0 0 0 0 0 0 -4.8102 9.5495 0.5858 C 0 0 0 0 0 0 -4.9854 13.2301 -0.4639 C 0 0 0 0 0 0 -4.9107 14.0801 0.8191 C 0 0 2 0 0 0 -5.4450 13.5896 1.6329 H 0 0 0 0 0 0 -5.5244 15.4761 0.6226 C 0 0 0 0 0 0 -6.6731 15.6371 0.2224 O 0 0 0 0 0 0 -4.7017 16.4854 0.9206 N 0 0 0 0 0 0 -3.4820 16.1378 1.3083 C 0 0 0 0 0 0 -2.6135 16.9505 1.6066 O 0 0 0 0 0 0 -3.2162 14.4161 1.3485 S 0 0 0 0 0 0 -0.1333 -0.1998 0.3604 H 0 0 0 0 0 0 2.0466 1.0050 0.3181 H 0 0 0 0 0 0 2.0883 3.4832 0.0986 H 0 0 0 0 0 0 -2.2544 1.0585 0.1725 H 0 0 0 0 0 0 -3.3250 3.0833 -0.0569 H 0 0 0 0 0 0 -2.5657 5.1589 -1.5195 H 0 0 0 0 0 0 -3.6859 5.3456 -0.1877 H 0 0 0 0 0 0 -1.0935 8.0437 0.4082 H 0 0 0 0 0 0 -1.7789 7.5819 -1.1532 H 0 0 0 0 0 0 -1.7302 9.8926 -0.8693 H 0 0 0 0 0 0 -2.5596 12.1659 -1.2076 H 0 0 0 0 0 0 -6.2713 11.1276 0.7382 H 0 0 0 0 0 0 -5.4360 8.8237 1.0842 H 0 0 0 0 0 0 -4.4280 13.7096 -1.2700 H 0 0 0 0 0 0 -6.0188 13.1713 -0.8103 H 0 0 0 0 0 0 -4.9825 17.4474 0.8438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M END > ZINC01486458 > 9_R_11_12_8_10 > 21_R_28_23_20_22 > -1.52058 > 8.07758e-05 > 1 > 9_R_11_12_8_10 > 21_R_28_23_20_22 > 9_R_11_12_8_10 > 21_R_28_23_20_22 > ZINC01486458-1739 $$$$ ZINC01487314 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.4760 -3.6523 3.1128 C 0 0 0 0 0 0 -4.8774 -2.5628 2.2429 C 0 0 0 0 0 0 -3.8344 -2.8685 1.3438 C 0 0 0 0 0 0 -3.2782 -1.8593 0.5371 C 0 0 0 0 0 0 -3.7568 -0.5358 0.6199 C 0 0 0 0 0 0 -4.8019 -0.2275 1.5180 C 0 0 0 0 0 0 -5.3605 -1.2387 2.3282 C 0 0 0 0 0 0 -6.3702 -0.9410 3.1976 O 0 0 0 0 0 0 -3.1924 0.3963 -0.1716 N 0 0 0 0 0 0 -2.7450 1.6416 0.1101 C 0 0 0 0 0 0 -3.6410 2.7248 0.2415 C 0 0 0 0 0 0 -3.2310 3.9822 0.5133 N 0 0 0 0 0 0 -1.9290 4.2463 0.6614 N 0 0 0 0 0 0 -0.9968 3.2704 0.5460 C 0 0 0 0 0 0 -1.3660 1.9282 0.2666 C 0 0 0 0 0 0 -0.3729 0.9280 0.1633 C 0 0 0 0 0 0 0.9956 1.2481 0.3286 C 0 0 0 0 0 0 1.3692 2.5825 0.5989 C 0 0 0 0 0 0 0.3675 3.5783 0.7058 C 0 0 0 0 0 0 2.7182 2.8294 0.7470 O 0 0 0 0 0 0 3.1503 4.1569 1.0209 C 0 0 0 0 0 0 4.6430 4.2252 1.1459 C 0 0 0 0 0 0 5.5303 3.1862 1.0175 C 0 0 0 0 0 0 7.1794 3.7007 1.2379 S 0 0 0 0 0 0 6.5951 5.3394 1.5014 C 0 0 0 0 0 0 5.2667 5.4459 1.4218 N 0 0 0 0 0 0 7.4884 6.4951 1.7854 C 0 0 0 0 0 0 2.0128 0.3203 0.2418 O 0 0 0 0 0 0 1.6764 -1.0383 0.0006 C 0 0 0 0 0 0 -2.2698 -2.1520 -0.3211 F 0 0 0 0 0 0 -6.5424 -3.7517 2.9086 H 0 0 0 0 0 0 -5.0024 -4.6180 2.9361 H 0 0 0 0 0 0 -5.3551 -3.3996 4.1666 H 0 0 0 0 0 0 -3.4532 -3.8754 1.2667 H 0 0 0 0 0 0 -5.1777 0.7812 1.5849 H 0 0 0 0 0 0 -6.6343 -0.0336 3.1934 H 0 0 0 0 0 0 -2.5655 -0.0853 -0.8044 H 0 0 0 0 0 0 -4.7057 2.5850 0.1240 H 0 0 0 0 0 0 -0.6735 -0.0873 -0.0355 H 0 0 0 0 0 0 0.6166 4.6066 0.9152 H 0 0 0 0 0 0 2.8233 4.8215 0.2199 H 0 0 0 0 0 0 2.6930 4.5074 1.9474 H 0 0 0 0 0 0 5.2984 2.1524 0.8062 H 0 0 0 0 0 0 7.2521 6.9158 2.7626 H 0 0 0 0 0 0 8.5312 6.1783 1.7813 H 0 0 0 0 0 0 7.3518 7.2657 1.0270 H 0 0 0 0 0 0 2.5884 -1.6345 -0.0247 H 0 0 0 0 0 0 1.0429 -1.4402 0.7927 H 0 0 0 0 0 0 1.1766 -1.1615 -0.9611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01487314 > 38.3313 > 0.000107855 > 1 > ZINC01487314-1740 $$$$ ZINC01489195 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.0783 -0.6542 -0.7718 C 0 0 0 0 0 0 -2.2915 -0.6557 0.5443 C 0 0 0 0 0 0 -0.8692 -0.8298 0.3180 N 0 0 0 0 0 0 -0.2042 -2.0147 0.0828 C 0 0 0 0 0 0 1.0879 -1.9092 -0.0868 N 0 0 0 0 0 0 1.3208 -0.5457 0.0400 C 0 0 0 0 0 0 0.1093 0.1493 0.2981 C 0 0 0 0 0 0 -0.0324 1.4923 0.4830 N 0 0 0 0 0 0 1.1407 2.1140 0.3945 C 0 0 0 0 0 0 2.3479 1.5924 0.1578 N 0 0 0 0 0 0 2.4821 0.2585 -0.0295 C 0 0 0 0 0 0 3.6909 -0.2934 -0.2581 N 0 0 0 0 0 0 4.9312 0.2320 -0.2764 C 0 0 0 0 0 0 5.2169 1.4111 -0.9997 C 0 0 0 0 0 0 6.5233 1.9373 -1.0170 C 0 0 0 0 0 0 7.5548 1.2837 -0.3158 C 0 0 0 0 0 0 7.2779 0.1041 0.4010 C 0 0 0 0 0 0 5.9709 -0.4216 0.4179 C 0 0 0 0 0 0 8.5412 -0.6992 1.2581 Cl 0 0 0 0 0 0 1.0706 3.4726 0.5762 N 0 0 0 0 0 0 2.1683 4.4267 0.6347 C 0 0 0 0 0 0 2.8995 4.3587 1.9907 C 0 0 0 0 0 0 2.0152 4.8682 3.1422 C 0 0 0 0 0 0 1.5216 6.2971 2.8633 C 0 0 0 0 0 0 0.7803 6.3780 1.5196 C 0 0 0 0 0 0 1.6597 5.8559 0.3688 C 0 0 0 0 0 0 0.6447 6.7010 3.8905 O 0 0 0 0 0 0 -4.1434 -0.5122 -0.5866 H 0 0 0 0 0 0 -2.7465 0.1549 -1.4239 H 0 0 0 0 0 0 -2.9569 -1.5929 -1.3128 H 0 0 0 0 0 0 -2.6421 -1.4529 1.2006 H 0 0 0 0 0 0 -2.4489 0.2833 1.0778 H 0 0 0 0 0 0 -0.7146 -2.9675 0.0396 H 0 0 0 0 0 0 3.6312 -1.3020 -0.2936 H 0 0 0 0 0 0 4.4310 1.9209 -1.5394 H 0 0 0 0 0 0 6.7312 2.8427 -1.5679 H 0 0 0 0 0 0 8.5579 1.6848 -0.3265 H 0 0 0 0 0 0 5.7750 -1.3249 0.9762 H 0 0 0 0 0 0 0.1463 3.8201 0.7807 H 0 0 0 0 0 0 2.8728 4.1609 -0.1556 H 0 0 0 0 0 0 3.2298 3.3392 2.1939 H 0 0 0 0 0 0 3.8066 4.9618 1.9392 H 0 0 0 0 0 0 2.5760 4.8332 4.0762 H 0 0 0 0 0 0 1.1640 4.1970 3.2670 H 0 0 0 0 0 0 2.3726 6.9804 2.8481 H 0 0 0 0 0 0 0.4826 7.4077 1.3194 H 0 0 0 0 0 0 -0.1421 5.7986 1.5708 H 0 0 0 0 0 0 2.5147 6.5217 0.2443 H 0 0 0 0 0 0 1.1100 5.8936 -0.5726 H 0 0 0 0 0 0 1.1084 6.6800 4.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01489195 > -26.7098 > 8.04803e-05 > 1 > ZINC01489195-1741 $$$$ ZINC01489242 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4975 0.2866 -6.3609 C 0 0 0 0 0 0 0.9202 0.5420 -4.9726 C 0 0 0 0 0 0 -0.2093 1.3615 -4.7762 C 0 0 0 0 0 0 -0.7430 1.5305 -3.5558 N 0 0 0 0 0 0 -0.1622 0.9141 -2.5531 C 0 0 0 0 0 0 0.8981 0.1407 -2.6014 N 0 0 0 0 0 0 1.4673 -0.0520 -3.8083 C 0 0 0 0 0 0 2.6993 -0.9649 -3.8354 C 0 0 0 0 0 0 3.6694 -0.4285 -4.5791 F 0 0 0 0 0 0 3.1965 -1.1671 -2.6120 F 0 0 0 0 0 0 2.3684 -2.1497 -4.3520 F 0 0 0 0 0 0 -0.7511 1.1042 -1.3358 N 0 0 0 0 0 0 -0.1928 0.7366 -0.0458 C 0 0 0 0 0 0 -1.1336 1.0075 1.1168 C 0 0 0 0 0 0 -0.7400 1.9084 2.1287 C 0 0 0 0 0 0 -1.5871 2.1629 3.2251 C 0 0 0 0 0 0 -2.8337 1.5148 3.3161 C 0 0 0 0 0 0 -3.2334 0.6155 2.3094 C 0 0 0 0 0 0 -2.3897 0.3625 1.2113 C 0 0 0 0 0 0 -2.8051 -0.5010 0.2410 O 0 0 0 0 0 0 -0.8999 2.1038 -5.8494 C 0 0 0 0 0 0 -0.1970 3.0123 -6.6744 C 0 0 0 0 0 0 -0.8598 3.7235 -7.6959 C 0 0 0 0 0 0 -2.2379 3.5230 -7.9001 C 0 0 0 0 0 0 -2.9592 2.6362 -7.0791 C 0 0 0 0 0 0 -2.2874 1.9309 -6.0595 C 0 0 0 0 0 0 -3.0943 4.4585 -9.1634 S 0 0 0 0 0 0 -2.1094 4.8847 -10.1670 O 0 0 0 0 0 0 -4.2871 3.7020 -9.5673 O 0 0 0 0 0 0 -3.6673 5.9536 -8.2973 C 0 0 0 0 0 0 2.2959 0.9969 -6.5790 H 0 0 0 0 0 0 1.9029 -0.7211 -6.4496 H 0 0 0 0 0 0 0.7368 0.3797 -7.1367 H 0 0 0 0 0 0 -1.4997 1.7796 -1.3430 H 0 0 0 0 0 0 0.0598 -0.3249 -0.0522 H 0 0 0 0 0 0 0.7452 1.2749 0.0948 H 0 0 0 0 0 0 0.2165 2.4071 2.0703 H 0 0 0 0 0 0 -1.2797 2.8528 3.9980 H 0 0 0 0 0 0 -3.4847 1.7061 4.1565 H 0 0 0 0 0 0 -4.1908 0.1195 2.3771 H 0 0 0 0 0 0 -2.2098 -0.5095 -0.4965 H 0 0 0 0 0 0 0.8609 3.1633 -6.5148 H 0 0 0 0 0 0 -0.3205 4.4160 -8.3268 H 0 0 0 0 0 0 -4.0194 2.4995 -7.2391 H 0 0 0 0 0 0 -2.8348 1.2492 -5.4237 H 0 0 0 0 0 0 -2.8048 6.4904 -7.9094 H 0 0 0 0 0 0 -4.2022 6.5746 -9.0126 H 0 0 0 0 0 0 -4.3325 5.6603 -7.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01489242 > -119.337 > 5.24984e-05 > 1 > ZINC01489242-1742 $$$$ ZINC01491199 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9507 -2.8596 -8.5601 C 0 0 0 0 0 0 3.2899 -1.5720 -8.7923 N 0 0 0 0 0 0 2.6614 -0.9103 -7.7079 C 0 0 0 0 0 0 2.5101 -1.2535 -6.3325 C 0 0 0 0 0 0 1.8031 -0.2190 -5.7557 C 0 0 0 0 0 0 1.5315 0.7104 -6.7565 N 0 0 0 0 0 0 1.0117 1.5718 -6.6602 H 0 0 0 0 0 0 2.0650 0.2670 -7.9409 C 0 0 0 0 0 0 2.0211 0.9050 -9.2484 C 0 0 0 0 0 0 1.4582 1.9941 -9.3817 O 0 0 0 0 0 0 2.6339 0.1927 -10.2390 N 0 0 0 0 0 0 3.2568 -1.0272 -10.0548 C 0 0 0 0 0 0 3.7747 -1.6232 -11.0031 O 0 0 0 0 0 0 2.6347 0.7471 -11.6062 C 0 0 0 0 0 0 1.3401 -0.0030 -4.3868 C 0 0 0 0 0 0 0.9942 1.2834 -3.9166 C 0 0 0 0 0 0 0.5486 1.4691 -2.5938 C 0 0 0 0 0 0 0.4371 0.3795 -1.7093 C 0 0 0 0 0 0 0.7844 -0.9114 -2.1758 C 0 0 0 0 0 0 1.2309 -1.0941 -3.4991 C 0 0 0 0 0 0 -0.0071 0.6523 -0.4346 O 0 0 0 0 0 0 -0.1332 -0.4371 0.4808 C 0 0 0 0 0 0 -0.6394 0.0764 1.8311 C 0 0 0 0 0 0 -0.7817 -0.7154 2.7600 O 0 0 0 0 0 0 -0.8878 1.3956 1.8988 N 0 0 0 0 0 0 -1.3529 2.1923 2.9799 C 0 0 0 0 0 0 -1.2796 3.5936 2.8229 C 0 0 0 0 0 0 -1.7298 4.4527 3.8443 C 0 0 0 0 0 0 -2.2630 3.9183 5.0307 C 0 0 0 0 0 0 -2.3483 2.5243 5.1946 C 0 0 0 0 0 0 -1.8988 1.6621 4.1753 C 0 0 0 0 0 0 -2.6959 4.7448 6.0107 F 0 0 0 0 0 0 3.3234 -3.6734 -8.9256 H 0 0 0 0 0 0 4.9072 -2.9131 -9.0832 H 0 0 0 0 0 0 4.1596 -3.0397 -7.5067 H 0 0 0 0 0 0 2.8693 -2.1351 -5.8221 H 0 0 0 0 0 0 3.6577 0.8643 -11.9674 H 0 0 0 0 0 0 2.1173 0.0704 -12.2880 H 0 0 0 0 0 0 2.1537 1.7218 -11.6995 H 0 0 0 0 0 0 1.0774 2.1460 -4.5599 H 0 0 0 0 0 0 0.2919 2.4614 -2.2533 H 0 0 0 0 0 0 0.7183 -1.7821 -1.5416 H 0 0 0 0 0 0 1.4858 -2.0891 -3.8330 H 0 0 0 0 0 0 -0.8411 -1.1773 0.1050 H 0 0 0 0 0 0 0.8306 -0.9245 0.6355 H 0 0 0 0 0 0 -0.6684 1.8760 1.0376 H 0 0 0 0 0 0 -0.8731 4.0247 1.9197 H 0 0 0 0 0 0 -1.6685 5.5238 3.7223 H 0 0 0 0 0 0 -2.7618 2.1167 6.1050 H 0 0 0 0 0 0 -1.9906 0.5989 4.3361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01491199 > 10.3487 > 0.00012156 > 1 > ZINC01491199-1743 $$$$ ZINC01491227 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -5.9095 -1.9290 3.7637 C 0 0 0 0 0 0 -5.0708 -0.8294 3.2045 C 0 0 0 0 0 0 -4.8538 -0.4791 1.8968 C 0 0 0 0 0 0 -3.9667 0.6512 1.9056 C 0 0 0 0 0 0 -3.3736 1.4599 0.9095 C 0 0 0 0 0 0 -2.5042 2.5193 1.2437 C 0 0 0 0 0 0 -2.2342 2.8075 2.5995 C 0 0 0 0 0 0 -2.8140 2.0239 3.6145 C 0 0 0 0 0 0 -3.6636 0.9611 3.2630 C 0 0 0 0 0 0 -4.3566 0.0363 4.0168 N 0 0 0 0 0 0 -4.3594 -0.0161 5.0242 H 0 0 0 0 0 0 -1.9394 3.2584 0.2351 O 0 0 0 0 0 0 -0.5708 3.3595 0.2124 C 0 0 0 0 0 0 0.0392 4.5974 0.4439 C 0 0 0 0 0 0 1.4396 4.6630 0.4169 C 0 0 0 0 0 0 2.2445 3.6052 0.1907 N 0 0 0 0 0 0 1.6742 2.4199 -0.0372 C 0 0 0 0 0 0 0.2566 2.2547 -0.0447 C 0 0 0 0 0 0 -0.1845 0.5927 -0.4122 S 0 0 0 0 0 0 1.4939 0.1244 -0.4477 C 0 0 0 0 0 0 2.3622 1.1778 -0.2899 C 0 0 0 0 0 0 1.7994 -1.2900 -0.7557 C 0 0 0 0 0 0 2.6009 -1.5325 -1.6571 O 0 0 0 0 0 0 1.2269 -2.2709 -0.0168 N 0 0 0 0 0 0 0.5467 -2.0862 1.2688 C 0 0 0 0 0 0 0.7284 -3.4023 2.0197 C 0 0 0 0 0 0 0.7892 -4.4373 0.9072 C 0 0 0 0 0 0 1.4350 -3.7022 -0.2789 C 0 0 1 0 0 0 2.5119 -3.8821 -0.2655 H 0 0 0 0 0 0 0.8468 -4.1497 -1.6353 C 0 0 0 0 0 0 1.0850 -5.5288 -1.8279 O 0 0 0 0 0 0 -6.6978 -1.5320 4.4037 H 0 0 0 0 0 0 -6.3853 -2.5009 2.9663 H 0 0 0 0 0 0 -5.3061 -2.6196 4.3533 H 0 0 0 0 0 0 -5.2644 -0.9528 1.0172 H 0 0 0 0 0 0 -3.5775 1.2525 -0.1294 H 0 0 0 0 0 0 -1.5783 3.6265 2.8592 H 0 0 0 0 0 0 -2.6051 2.2396 4.6507 H 0 0 0 0 0 0 -0.5578 5.4775 0.6331 H 0 0 0 0 0 0 1.9392 5.6051 0.5905 H 0 0 0 0 0 0 3.4363 1.0976 -0.3414 H 0 0 0 0 0 0 0.9460 -1.2499 1.8456 H 0 0 0 0 0 0 -0.5128 -1.8984 1.0880 H 0 0 0 0 0 0 -0.0704 -3.5956 2.7367 H 0 0 0 0 0 0 1.6734 -3.3907 2.5650 H 0 0 0 0 0 0 -0.2246 -4.7495 0.6506 H 0 0 0 0 0 0 1.3403 -5.3342 1.1924 H 0 0 0 0 0 0 -0.2277 -3.9633 -1.6710 H 0 0 0 0 0 0 1.2910 -3.6054 -2.4696 H 0 0 0 0 0 0 2.0143 -5.6614 -1.9448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01491227 > 28_S_24_30_27_29 > -18.9676 > 9.15668e-05 > 1 > 28_S_24_30_27_29 > 28_S_24_30_27_29 > ZINC01491227-1744 $$$$ ZINC01491737 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.4534 3.4382 -1.1951 C 0 0 0 0 0 0 -0.7720 2.4210 -0.0837 C 0 0 1 0 0 0 -1.7817 2.0570 -0.2809 H 0 0 0 0 0 0 0.1743 1.2297 -0.1662 C 0 0 0 0 0 0 -0.2509 0.0234 -0.7574 C 0 0 0 0 0 0 0.6261 -1.0760 -0.8295 C 0 0 0 0 0 0 1.9426 -0.9974 -0.3203 C 0 0 0 0 0 0 2.3627 0.2212 0.2665 C 0 0 0 0 0 0 1.4876 1.3213 0.3395 C 0 0 0 0 0 0 3.6112 0.3469 0.7779 F 0 0 0 0 0 0 2.8385 -2.1683 -0.4116 C 0 0 0 0 0 0 2.3708 -3.4603 -0.0774 C 0 0 0 0 0 0 3.2150 -4.5842 -0.1707 C 0 0 0 0 0 0 4.5449 -4.4313 -0.6035 C 0 0 0 0 0 0 5.0257 -3.1531 -0.9410 C 0 0 0 0 0 0 4.1770 -2.0329 -0.8456 C 0 0 0 0 0 0 -0.8234 3.0371 1.3180 C 0 0 0 0 0 0 -1.4279 2.4079 2.3606 C 0 0 0 0 0 0 -1.4619 3.0412 3.6805 C 0 0 0 0 0 0 -1.9665 2.5239 4.6768 O 0 0 0 0 0 0 -0.8816 4.2510 3.7444 N 0 0 0 0 0 0 -0.9234 4.7176 4.6328 H 0 0 0 0 0 0 -0.2715 4.8744 2.6582 C 0 0 0 0 0 0 -0.2491 4.3041 1.4972 N 0 0 0 0 0 0 0.2695 6.1188 2.9562 N 0 0 0 0 0 0 0.5099 7.0552 1.8567 C 0 0 0 0 0 0 0.7369 8.4910 2.3599 C 0 0 0 0 0 0 1.7807 8.5061 3.3252 O 0 0 0 0 0 0 1.4440 7.7191 4.4595 C 0 0 0 0 0 0 1.2468 6.2517 4.0395 C 0 0 0 0 0 0 -2.0116 1.1598 2.2946 N 0 0 0 0 0 0 0.5559 3.8381 -1.0929 H 0 0 0 0 0 0 -0.5274 2.9764 -2.1795 H 0 0 0 0 0 0 -1.1495 4.2768 -1.1706 H 0 0 0 0 0 0 -1.2489 -0.0635 -1.1633 H 0 0 0 0 0 0 0.2862 -1.9898 -1.2946 H 0 0 0 0 0 0 1.8318 2.2403 0.7911 H 0 0 0 0 0 0 1.3547 -3.5938 0.2637 H 0 0 0 0 0 0 2.8419 -5.5632 0.0924 H 0 0 0 0 0 0 5.1950 -5.2914 -0.6747 H 0 0 0 0 0 0 6.0463 -3.0288 -1.2729 H 0 0 0 0 0 0 4.5604 -1.0581 -1.1108 H 0 0 0 0 0 0 1.3825 6.7190 1.2945 H 0 0 0 0 0 0 -0.3324 7.0420 1.1627 H 0 0 0 0 0 0 -0.1793 8.9002 2.7891 H 0 0 0 0 0 0 1.0128 9.1393 1.5280 H 0 0 0 0 0 0 0.5436 8.1106 4.9361 H 0 0 0 0 0 0 2.2472 7.7934 5.1929 H 0 0 0 0 0 0 0.9531 5.6662 4.9111 H 0 0 0 0 0 0 2.1977 5.8405 3.6971 H 0 0 0 0 0 0 -1.5761 0.4834 1.6854 H 0 0 0 0 0 0 -2.2638 0.7949 3.2063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01491737 > 2_S_17_4_1_3 > -5.2216 > 0.000133785 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01491737-1745 $$$$ ZINC01492164 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.1543 -3.7851 -5.3997 C 0 0 0 0 0 0 5.9269 -3.7270 -6.0987 C 0 0 0 0 0 0 5.8729 -2.9417 -7.2607 C 0 0 0 0 0 0 6.9738 -2.2471 -7.7168 C 0 0 0 0 0 0 8.2043 -2.2880 -7.0422 C 0 0 0 0 0 0 8.2899 -3.0685 -5.8641 C 0 0 0 0 0 0 9.5958 -3.1371 -5.0948 C 0 0 0 0 0 0 9.4004 -2.7889 -3.6976 N 0 0 0 0 0 0 10.3163 -2.9740 -2.7411 C 0 0 0 0 0 0 11.4262 -3.4438 -2.9772 O 0 0 0 0 0 0 9.9648 -2.5484 -1.3697 C 0 0 0 0 0 0 10.7665 -2.3850 -0.2695 C 0 0 0 0 0 0 10.0488 -1.9767 0.8946 C 0 0 0 0 0 0 8.7030 -1.8312 0.6770 C 0 0 0 0 0 0 8.2887 -2.2193 -0.9804 S 0 0 0 0 0 0 7.6294 -1.4451 1.6173 C 0 0 0 0 0 0 7.8502 -1.4040 2.8247 O 0 0 0 0 0 0 6.4434 -1.1134 1.0961 N 0 0 0 0 0 0 5.2934 -0.6972 1.8810 C 0 0 0 0 0 0 4.0361 -0.6600 1.0327 C 0 0 0 0 0 0 3.6507 -1.8048 0.2845 C 0 0 0 0 0 0 2.4869 -1.7864 -0.5178 C 0 0 0 0 0 0 1.7313 -0.6040 -0.5463 C 0 0 0 0 0 0 2.0999 0.5085 0.1810 C 0 0 0 0 0 0 3.2502 0.5168 0.9858 C 0 0 0 0 0 0 1.2016 1.5043 -0.0247 O 0 0 0 0 0 0 0.2434 0.9803 -0.9084 C 0 0 0 0 0 0 0.5896 -0.3423 -1.2311 O 0 0 0 0 0 0 6.6500 -1.5756 -8.8505 O 0 0 0 0 0 0 5.3002 -1.8739 -9.1010 C 0 0 0 0 0 0 4.8233 -2.7290 -8.0936 O 0 0 0 0 0 0 7.2258 -4.3892 -4.5065 H 0 0 0 0 0 0 5.0579 -4.2693 -5.7567 H 0 0 0 0 0 0 9.0519 -1.7345 -7.4189 H 0 0 0 0 0 0 10.3369 -2.4658 -5.5320 H 0 0 0 0 0 0 9.9981 -4.1490 -5.1759 H 0 0 0 0 0 0 8.5186 -2.3710 -3.4482 H 0 0 0 0 0 0 11.8348 -2.5493 -0.2695 H 0 0 0 0 0 0 10.5295 -1.8066 1.8476 H 0 0 0 0 0 0 6.3310 -1.1381 0.0956 H 0 0 0 0 0 0 5.4928 0.2826 2.3185 H 0 0 0 0 0 0 5.1365 -1.3889 2.7111 H 0 0 0 0 0 0 4.2464 -2.7054 0.3313 H 0 0 0 0 0 0 2.1828 -2.6511 -1.0887 H 0 0 0 0 0 0 3.5185 1.4008 1.5454 H 0 0 0 0 0 0 0.2144 1.5833 -1.8167 H 0 0 0 0 0 0 -0.7385 0.9957 -0.4339 H 0 0 0 0 0 0 5.2081 -2.3644 -10.0708 H 0 0 0 0 0 0 4.7165 -0.9526 -9.1060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01492164 > 6.50231 > 0.000116946 > 1 > ZINC01492164-1746 $$$$ ZINC01492166 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 13.2763 -4.5086 -3.8233 C 0 0 0 0 0 0 13.5476 -4.6315 -5.2053 C 0 0 0 0 0 0 14.6554 -3.9388 -5.7181 C 0 0 0 0 0 0 15.4609 -3.1625 -4.9111 C 0 0 0 0 0 0 15.2143 -3.0240 -3.5360 C 0 0 0 0 0 0 14.1023 -3.7089 -2.9891 C 0 0 0 0 0 0 13.7872 -3.5841 -1.5110 C 0 0 0 0 0 0 12.4466 -3.0637 -1.3048 N 0 0 0 0 0 0 11.7940 -3.1080 -0.1406 C 0 0 0 0 0 0 12.2828 -3.5784 0.8824 O 0 0 0 0 0 0 10.4481 -2.4756 -0.1722 C 0 0 0 0 0 0 9.8552 -1.8314 0.9565 C 0 0 0 0 0 0 8.6007 -1.3371 0.7076 C 0 0 0 0 0 0 8.1160 -1.6603 -0.9441 S 0 0 0 0 0 0 9.6192 -2.4818 -1.2700 C 0 0 0 0 0 0 7.6822 -0.5903 1.5946 C 0 0 0 0 0 0 8.0980 -0.0781 2.6310 O 0 0 0 0 0 0 6.3936 -0.5419 1.2410 N 0 0 0 0 0 0 5.3605 0.1273 2.0133 C 0 0 0 0 0 0 3.9767 -0.1811 1.4722 C 0 0 0 0 0 0 3.5760 -1.5295 1.2720 C 0 0 0 0 0 0 2.2922 -1.8350 0.7647 C 0 0 0 0 0 0 1.4340 -0.7644 0.4699 C 0 0 0 0 0 0 1.8176 0.5460 0.6659 C 0 0 0 0 0 0 3.0859 0.8768 1.1687 C 0 0 0 0 0 0 0.8059 1.3748 0.3045 O 0 0 0 0 0 0 -0.2390 0.5401 -0.1253 C 0 0 0 0 0 0 0.1694 -0.7999 -0.0204 O 0 0 0 0 0 0 16.4515 -2.6094 -5.6550 O 0 0 0 0 0 0 16.2482 -3.0681 -6.9671 C 0 0 0 0 0 0 15.1150 -3.8981 -6.9939 O 0 0 0 0 0 0 12.4341 -5.0373 -3.4002 H 0 0 0 0 0 0 12.9291 -5.2392 -5.8490 H 0 0 0 0 0 0 15.8593 -2.4093 -2.9253 H 0 0 0 0 0 0 14.5067 -2.9293 -1.0164 H 0 0 0 0 0 0 13.8854 -4.5681 -1.0476 H 0 0 0 0 0 0 12.0045 -2.5901 -2.0748 H 0 0 0 0 0 0 10.3643 -1.7482 1.9069 H 0 0 0 0 0 0 9.7870 -2.9250 -2.2406 H 0 0 0 0 0 0 6.1152 -0.9897 0.3826 H 0 0 0 0 0 0 5.5462 1.2028 2.0041 H 0 0 0 0 0 0 5.4091 -0.1934 3.0558 H 0 0 0 0 0 0 4.2535 -2.3356 1.5157 H 0 0 0 0 0 0 1.9765 -2.8562 0.6109 H 0 0 0 0 0 0 3.3634 1.9105 1.3133 H 0 0 0 0 0 0 -0.4861 0.7675 -1.1629 H 0 0 0 0 0 0 -1.1181 0.7041 0.4991 H 0 0 0 0 0 0 17.1219 -3.6315 -7.2969 H 0 0 0 0 0 0 16.0954 -2.2178 -7.6328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01492166 > 3.65656 > 0.000122161 > 1 > ZINC01492166-1747 $$$$ ZINC01492171 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.5795 -2.2477 -0.6021 C 0 0 0 0 0 0 9.9096 -1.2010 0.2279 C 0 0 0 0 0 0 10.4839 -0.2792 1.0654 C 0 0 0 0 0 0 9.5525 0.5928 1.7113 C 0 0 0 0 0 0 8.2561 0.3106 1.3678 C 0 0 0 0 0 0 8.1741 -1.0152 0.2224 S 0 0 0 0 0 0 7.0021 0.9705 1.7825 C 0 0 0 0 0 0 7.0216 2.0989 2.2671 O 0 0 0 0 0 0 5.8713 0.2687 1.6529 N 0 0 0 0 0 0 4.5580 0.7610 2.0341 C 0 0 0 0 0 0 3.4518 -0.1621 1.5550 C 0 0 0 0 0 0 2.4110 -0.5401 2.4437 C 0 0 0 0 0 0 1.3728 -1.4004 2.0180 C 0 0 0 0 0 0 1.4067 -1.8617 0.6929 C 0 0 0 0 0 0 2.4127 -1.4936 -0.1758 C 0 0 0 0 0 0 3.4544 -0.6406 0.2208 C 0 0 0 0 0 0 2.2049 -2.0734 -1.3848 O 0 0 0 0 0 0 1.0230 -2.8215 -1.2529 C 0 0 0 0 0 0 0.5351 -2.6845 0.0571 O 0 0 0 0 0 0 11.8929 -0.2469 1.2106 N 0 0 0 0 0 0 12.6561 0.4804 2.0440 C 0 0 0 0 0 0 12.2145 1.2802 2.8646 O 0 0 0 0 0 0 14.1765 0.2770 1.9505 C 0 0 0 0 0 0 14.5756 -0.8121 0.9586 C 0 0 0 0 0 0 14.6644 -2.1570 1.3789 C 0 0 0 0 0 0 15.0005 -3.1658 0.4558 C 0 0 0 0 0 0 15.2529 -2.8350 -0.8894 C 0 0 0 0 0 0 15.1727 -1.4939 -1.3111 C 0 0 0 0 0 0 14.8368 -0.4837 -0.3895 C 0 0 0 0 0 0 11.1676 -2.9210 0.0223 H 0 0 0 0 0 0 9.8492 -2.8484 -1.1447 H 0 0 0 0 0 0 11.2481 -1.7936 -1.3339 H 0 0 0 0 0 0 9.8289 1.3861 2.3906 H 0 0 0 0 0 0 5.9270 -0.6660 1.2814 H 0 0 0 0 0 0 4.3952 1.7529 1.6077 H 0 0 0 0 0 0 4.5210 0.8727 3.1192 H 0 0 0 0 0 0 2.4057 -0.1719 3.4597 H 0 0 0 0 0 0 0.5774 -1.6949 2.6863 H 0 0 0 0 0 0 4.2258 -0.3575 -0.4802 H 0 0 0 0 0 0 1.2297 -3.8725 -1.4585 H 0 0 0 0 0 0 0.2779 -2.4554 -1.9603 H 0 0 0 0 0 0 12.4154 -0.8766 0.6185 H 0 0 0 0 0 0 14.6384 1.2234 1.6678 H 0 0 0 0 0 0 14.5580 0.0298 2.9417 H 0 0 0 0 0 0 14.4705 -2.4214 2.4093 H 0 0 0 0 0 0 15.0681 -4.1944 0.7805 H 0 0 0 0 0 0 15.5145 -3.6092 -1.5965 H 0 0 0 0 0 0 15.3724 -1.2396 -2.3424 H 0 0 0 0 0 0 14.7763 0.5428 -0.7240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01492171 > 0.953346 > 0.000177085 > 1 > ZINC01492171-1748 $$$$ ZINC01492724 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -10.6009 0.6102 8.4994 C 0 0 0 0 0 0 -9.4488 0.0813 7.8676 O 0 0 0 0 0 0 -8.7496 0.8635 7.0401 C 0 0 0 0 0 0 -9.0141 2.0360 6.7618 O 0 0 0 0 0 0 -7.5369 0.1511 6.4380 C 0 0 0 0 0 0 -6.7959 1.0266 5.5420 N 0 0 0 0 0 0 -5.6843 0.7500 4.8395 C 0 0 0 0 0 0 -5.0690 -0.5273 4.9020 C 0 0 0 0 0 0 -3.9006 -0.8042 4.1583 C 0 0 0 0 0 0 -3.3650 0.2168 3.3555 C 0 0 0 0 0 0 -3.9640 1.4695 3.2909 C 0 0 0 0 0 0 -5.1266 1.7619 4.0252 C 0 0 0 0 0 0 -3.2116 2.3932 2.3718 C 0 0 0 0 0 0 -2.2477 1.4338 1.6330 C 0 0 2 0 0 0 -2.7389 1.1553 0.6988 H 0 0 0 0 0 0 -2.1385 0.1449 2.4868 C 0 0 0 0 0 0 -0.9532 2.0509 1.3276 N 0 0 2 0 0 0 0.0067 1.3827 0.0755 S 0 0 0 0 0 0 -0.0448 -0.0786 0.2228 O 0 0 0 0 0 0 1.2850 2.1040 0.1031 O 0 0 0 0 0 0 -0.8907 1.8483 -1.4034 C 0 0 0 0 0 0 -1.3242 0.8592 -2.3084 C 0 0 0 0 0 0 -2.0500 1.2372 -3.4569 C 0 0 0 0 0 0 -2.3407 2.5967 -3.6920 C 0 0 0 0 0 0 -1.9080 3.5815 -2.7807 C 0 0 0 0 0 0 -1.1823 3.2072 -1.6312 C 0 0 0 0 0 0 -3.2302 3.0556 -5.0954 Cl 0 0 0 0 0 0 -11.3401 0.9231 7.7608 H 0 0 0 0 0 0 -11.0561 -0.1467 9.1379 H 0 0 0 0 0 0 -10.3439 1.4701 9.1195 H 0 0 0 0 0 0 -7.8781 -0.7305 5.8947 H 0 0 0 0 0 0 -6.8872 -0.1859 7.2462 H 0 0 0 0 0 0 -7.2091 1.9507 5.4753 H 0 0 0 0 0 0 -5.4849 -1.3082 5.5202 H 0 0 0 0 0 0 -3.4335 -1.7768 4.2075 H 0 0 0 0 0 0 -5.5775 2.7414 3.9632 H 0 0 0 0 0 0 -2.6786 3.1313 2.9724 H 0 0 0 0 0 0 -3.8816 2.9156 1.6880 H 0 0 0 0 0 0 -2.1319 -0.7584 1.8752 H 0 0 0 0 0 0 -1.2516 0.1419 3.1213 H 0 0 0 0 0 0 -0.3732 2.1624 2.1575 H 0 0 0 0 0 0 -1.0980 -0.1800 -2.1178 H 0 0 0 0 0 0 -2.3847 0.4864 -4.1580 H 0 0 0 0 0 0 -2.1335 4.6219 -2.9651 H 0 0 0 0 0 0 -0.8440 3.9486 -0.9217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01492724 > 14_S_17_13_16_15 > -6.01752 > 0.000122792 > 1 > 14_S_17_13_16_15 > 17_R_18_14_41 > 14_S_17_13_16_15 > 17_R_18_14_41 > ZINC01492724-1749 $$$$ ZINC01494662 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.0293 5.0788 4.3344 C 0 0 0 0 0 0 -5.7364 4.3443 3.9484 C 0 0 0 0 0 0 -5.7499 2.8761 4.3995 C 0 0 0 0 0 0 -5.4615 4.4522 2.1292 S 0 0 0 0 0 0 -6.3194 5.5054 1.5742 O 0 0 0 0 0 0 -5.4551 3.0986 1.5592 O 0 0 0 0 0 0 -3.8655 5.0559 2.0560 N 0 0 1 0 0 0 -2.7198 4.1565 1.8892 C 0 0 0 0 0 0 -2.1848 4.1740 0.4412 C 0 0 2 0 0 0 -1.9107 5.2028 0.2031 H 0 0 0 0 0 0 -3.2267 3.7344 -0.6018 C 0 0 0 0 0 0 -0.9203 3.3319 0.3301 C 0 0 0 0 0 0 -0.9684 1.9338 0.5130 C 0 0 0 0 0 0 0.2049 1.1621 0.4115 C 0 0 0 0 0 0 1.4498 1.7656 0.1260 C 0 0 0 0 0 0 1.4879 3.1661 -0.0559 C 0 0 0 0 0 0 0.3178 3.9432 0.0446 C 0 0 0 0 0 0 2.6776 0.9548 0.0183 C 0 0 0 0 0 0 2.9285 -0.1039 0.9329 C 0 0 0 0 0 0 4.0977 -0.8935 0.8499 C 0 0 0 0 0 0 5.0189 -0.6054 -0.1703 C 0 0 0 0 0 0 4.7836 0.4281 -1.0710 C 0 0 0 0 0 0 3.6268 1.2202 -1.0002 C 0 0 0 0 0 0 6.0675 0.5863 -2.2381 S 0 0 0 0 0 0 6.9698 -0.7922 -1.4933 C 0 0 0 0 0 0 8.0504 -1.2057 -1.8990 O 0 0 0 0 0 0 6.2340 -1.2692 -0.4201 N 0 0 0 0 0 0 6.5843 -2.0443 0.1197 H 0 0 0 0 0 0 -6.9802 6.1317 4.0541 H 0 0 0 0 0 0 -7.8916 4.6451 3.8263 H 0 0 0 0 0 0 -7.2108 5.0311 5.4080 H 0 0 0 0 0 0 -4.8971 4.8552 4.4171 H 0 0 0 0 0 0 -4.8192 2.3777 4.1261 H 0 0 0 0 0 0 -5.8684 2.7910 5.4795 H 0 0 0 0 0 0 -6.5657 2.3275 3.9269 H 0 0 0 0 0 0 -3.8200 5.9511 1.5722 H 0 0 0 0 0 0 -2.9938 3.1465 2.1977 H 0 0 0 0 0 0 -1.9315 4.4800 2.5695 H 0 0 0 0 0 0 -2.8056 3.7573 -1.6071 H 0 0 0 0 0 0 -3.5836 2.7215 -0.4148 H 0 0 0 0 0 0 -4.0970 4.3904 -0.6015 H 0 0 0 0 0 0 -1.9078 1.4442 0.7274 H 0 0 0 0 0 0 0.1402 0.0920 0.5434 H 0 0 0 0 0 0 2.4261 3.6578 -0.2681 H 0 0 0 0 0 0 0.3806 5.0122 -0.0993 H 0 0 0 0 0 0 2.2164 -0.3093 1.7193 H 0 0 0 0 0 0 4.2730 -1.6926 1.5553 H 0 0 0 0 0 0 3.4677 2.0097 -1.7198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC01494662 > 9_R_8_12_11_10 > -44.9959 > 0.000101134 > 1 > 7_R_4_8_36 > 9_R_8_12_11_10 > 7_R_4_8_36 > 9_R_8_12_11_10 > ZINC01494662-1750 $$$$ ZINC01494690 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2056 0.4190 -2.4313 C 0 0 0 0 0 0 0.6325 -0.3567 -1.3972 C 0 0 1 0 0 0 1.6546 0.0238 -1.4475 H 0 0 0 0 0 0 0.1418 -0.2190 0.0658 C 0 0 0 0 0 0 -0.0832 1.2394 0.4949 C 0 0 0 0 0 0 1.0960 -0.9073 1.0582 C 0 0 0 0 0 0 -1.0967 -0.8927 0.1476 O 0 0 0 0 0 0 0.6493 -1.7678 -1.7342 N 0 0 0 0 0 0 1.6447 -2.4620 -2.3600 C 0 0 0 0 0 0 2.5393 -1.7745 -3.0476 N 0 0 0 0 0 0 3.4999 -2.4859 -3.6537 C 0 0 0 0 0 0 3.5542 -3.8837 -3.5530 C 0 0 0 0 0 0 4.5768 -4.7025 -4.1842 C 0 0 0 0 0 0 4.5869 -6.0441 -4.0562 C 0 0 0 0 0 0 3.5826 -6.7207 -3.2151 C 0 0 0 0 0 0 3.6418 -7.9327 -2.9897 O 0 0 0 0 0 0 2.5948 -5.9433 -2.6767 N 0 0 0 0 0 0 2.5556 -4.5154 -2.7971 C 0 0 0 0 0 0 1.6011 -3.7698 -2.1978 N 0 0 0 0 0 0 1.5327 -6.5769 -1.8783 C 0 0 0 0 0 0 5.6675 -6.8114 -4.6997 C 0 0 0 0 0 0 6.9845 -6.6850 -4.2058 C 0 0 0 0 0 0 8.0330 -7.4223 -4.7892 C 0 0 0 0 0 0 7.7689 -8.2874 -5.8683 C 0 0 0 0 0 0 6.4570 -8.4117 -6.3661 C 0 0 0 0 0 0 5.4027 -7.6769 -5.7886 C 0 0 0 0 0 0 3.8163 -7.8262 -6.4612 Cl 0 0 0 0 0 0 -0.1566 1.4946 -2.2646 H 0 0 0 0 0 0 0.1747 0.2429 -3.4383 H 0 0 0 0 0 0 -1.2535 0.1205 -2.4209 H 0 0 0 0 0 0 0.8319 1.8234 0.3910 H 0 0 0 0 0 0 -0.8597 1.7309 -0.0906 H 0 0 0 0 0 0 -0.3919 1.2985 1.5393 H 0 0 0 0 0 0 0.7317 -0.8206 2.0823 H 0 0 0 0 0 0 1.2124 -1.9716 0.8525 H 0 0 0 0 0 0 2.0886 -0.4578 1.0227 H 0 0 0 0 0 0 -1.6268 -0.6078 -0.5825 H 0 0 0 0 0 0 0.0769 -2.3294 -1.1179 H 0 0 0 0 0 0 4.2352 -1.9334 -4.2199 H 0 0 0 0 0 0 5.3289 -4.2025 -4.7784 H 0 0 0 0 0 0 1.4379 -7.6520 -2.0355 H 0 0 0 0 0 0 1.7187 -6.4071 -0.8179 H 0 0 0 0 0 0 0.5599 -6.1485 -2.1213 H 0 0 0 0 0 0 7.1906 -6.0310 -3.3709 H 0 0 0 0 0 0 9.0388 -7.3285 -4.4051 H 0 0 0 0 0 0 8.5715 -8.8561 -6.3155 H 0 0 0 0 0 0 6.2552 -9.0709 -7.1974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC01494690 > 2_S_8_4_1_3 > -122.669 > 0.000107306 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01494690-1751 $$$$ ZINC01496657 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.7482 0.5327 1.4438 C 0 0 0 0 0 0 -2.2816 -0.1595 2.5965 O 0 0 0 0 0 0 -1.1978 -0.9976 2.4468 C 0 0 0 0 0 0 -0.7312 -1.7112 3.5517 C 0 0 0 0 0 0 0.3653 -2.5462 3.3383 C 0 0 0 0 0 0 0.9477 -2.6498 2.1330 N 0 0 0 0 0 0 0.4213 -1.9253 1.1451 C 0 0 0 0 0 0 -0.6158 -1.1057 1.2413 N 0 0 0 0 0 0 0.9479 -2.0139 -0.1015 O 0 0 0 0 0 0 2.1903 -2.5912 -0.2599 C 0 0 0 0 0 0 3.3126 -1.7379 -0.3283 C 0 0 0 0 0 0 4.6048 -2.2647 -0.5079 C 0 0 0 0 0 0 4.7845 -3.6537 -0.6331 C 0 0 0 0 0 0 3.6712 -4.5136 -0.5761 C 0 0 0 0 0 0 2.3675 -3.9966 -0.3854 C 0 0 0 0 0 0 1.1972 -4.9376 -0.3323 C 0 0 0 0 0 0 0.1285 -4.6973 -0.8956 O 0 0 0 0 0 0 1.3769 -6.0367 0.4126 N 0 0 0 0 0 0 0.3444 -6.9621 0.5732 N 0 0 0 0 0 0 0.5809 -8.2508 0.2701 C 0 0 0 0 0 0 1.7110 -8.9220 0.7876 C 0 0 0 0 0 0 1.9433 -10.2733 0.4638 C 0 0 0 0 0 0 1.0458 -10.9605 -0.3763 C 0 0 0 0 0 0 -0.0851 -10.2969 -0.8890 C 0 0 0 0 0 0 -0.3181 -8.9459 -0.5647 C 0 0 0 0 0 0 -1.1857 -11.1404 -1.9148 Cl 0 0 0 0 0 0 0.8659 -3.2855 4.3881 O 0 0 0 0 0 0 1.9453 -4.1724 4.1179 C 0 0 0 0 0 0 -3.6088 1.1450 1.7112 H 0 0 0 0 0 0 -1.9807 1.1947 1.0403 H 0 0 0 0 0 0 -3.0633 -0.1623 0.6639 H 0 0 0 0 0 0 -1.1997 -1.6260 4.5196 H 0 0 0 0 0 0 3.1772 -0.6694 -0.2422 H 0 0 0 0 0 0 5.4558 -1.6009 -0.5575 H 0 0 0 0 0 0 5.7756 -4.0581 -0.7825 H 0 0 0 0 0 0 3.8236 -5.5766 -0.6954 H 0 0 0 0 0 0 2.2270 -6.1995 0.9299 H 0 0 0 0 0 0 -0.5263 -6.5915 0.2001 H 0 0 0 0 0 0 2.3998 -8.4101 1.4431 H 0 0 0 0 0 0 2.8075 -10.7840 0.8627 H 0 0 0 0 0 0 1.2202 -11.9971 -0.6263 H 0 0 0 0 0 0 -1.1888 -8.4510 -0.9692 H 0 0 0 0 0 0 2.2235 -4.6952 5.0324 H 0 0 0 0 0 0 1.6647 -4.9226 3.3769 H 0 0 0 0 0 0 2.8240 -3.6326 3.7617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01496657 > -85.8437 > 8.32729e-05 > 1 > ZINC01496657-1752 $$$$ ZINC01496659 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3097 -1.3864 3.9864 C 0 0 0 0 0 0 2.6401 -0.9637 4.2625 O 0 0 0 0 0 0 3.5502 -0.9942 3.2281 C 0 0 0 0 0 0 4.8481 -0.5319 3.4456 C 0 0 0 0 0 0 5.7190 -0.5788 2.3561 C 0 0 0 0 0 0 5.3278 -1.0507 1.1611 N 0 0 0 0 0 0 4.0738 -1.4676 1.0600 C 0 0 0 0 0 0 3.1626 -1.4690 2.0336 N 0 0 0 0 0 0 3.7300 -1.9059 -0.1764 O 0 0 0 0 0 0 2.5667 -2.6313 -0.3259 C 0 0 0 0 0 0 2.6619 -4.0396 -0.3377 C 0 0 0 0 0 0 1.5137 -4.8352 -0.5052 C 0 0 0 0 0 0 0.2576 -4.2263 -0.6753 C 0 0 0 0 0 0 0.1521 -2.8224 -0.6749 C 0 0 0 0 0 0 1.2983 -2.0114 -0.4968 C 0 0 0 0 0 0 1.1566 -0.5155 -0.5047 C 0 0 0 0 0 0 1.9555 0.2221 -1.0839 O 0 0 0 0 0 0 0.1276 -0.0318 0.2043 N 0 0 0 0 0 0 -0.0790 1.3448 0.3062 N 0 0 0 0 0 0 -1.2710 1.8433 -0.0601 C 0 0 0 0 0 0 -2.4718 1.3032 0.4504 C 0 0 0 0 0 0 -3.7126 1.8415 0.0569 C 0 0 0 0 0 0 -3.7582 2.9215 -0.8448 C 0 0 0 0 0 0 -2.5626 3.4656 -1.3510 C 0 0 0 0 0 0 -1.3208 2.9293 -0.9574 C 0 0 0 0 0 0 -5.2775 3.5786 -1.3266 Cl 0 0 0 0 0 0 7.0134 -0.1314 2.5103 O 0 0 0 0 0 0 7.8680 -0.1705 1.3730 C 0 0 0 0 0 0 1.2816 -2.4302 3.6700 H 0 0 0 0 0 0 0.7051 -1.2951 4.8881 H 0 0 0 0 0 0 0.8508 -0.7682 3.2131 H 0 0 0 0 0 0 5.1614 -0.1511 4.4049 H 0 0 0 0 0 0 3.6267 -4.5107 -0.2170 H 0 0 0 0 0 0 1.5997 -5.9121 -0.5113 H 0 0 0 0 0 0 -0.6233 -4.8367 -0.8153 H 0 0 0 0 0 0 -0.8170 -2.3698 -0.8280 H 0 0 0 0 0 0 -0.4857 -0.6310 0.7349 H 0 0 0 0 0 0 0.7198 1.8513 -0.0673 H 0 0 0 0 0 0 -2.4502 0.4832 1.1520 H 0 0 0 0 0 0 -4.6309 1.4295 0.4484 H 0 0 0 0 0 0 -2.5993 4.2947 -2.0420 H 0 0 0 0 0 0 -0.4116 3.3549 -1.3569 H 0 0 0 0 0 0 8.0026 -1.1912 1.0121 H 0 0 0 0 0 0 7.4766 0.4443 0.5610 H 0 0 0 0 0 0 8.8491 0.2194 1.6421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01496659 > -92.68 > 6.84058e-05 > 1 > ZINC01496659-1753 $$$$ ZINC01501289 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.2965 -2.0122 6.6078 C 0 0 0 0 0 0 -2.2662 -1.1367 7.3265 C 0 0 0 0 0 0 -1.8575 -0.0916 6.4613 O 0 0 0 0 0 0 -0.9474 0.8016 6.8982 C 0 0 0 0 0 0 -0.4246 0.7853 8.0109 O 0 0 0 0 0 0 -0.6333 1.8157 5.8930 C 0 0 0 0 0 0 0.2302 2.8803 5.9408 C 0 0 0 0 0 0 0.1438 3.5430 4.6680 C 0 0 0 0 0 0 0.7672 4.6721 4.0888 C 0 0 0 0 0 0 0.4578 5.0807 2.7746 C 0 0 0 0 0 0 -0.4824 4.3660 2.0072 C 0 0 0 0 0 0 -1.1166 3.2316 2.5522 C 0 0 0 0 0 0 -0.8042 2.8391 3.8668 C 0 0 0 0 0 0 -1.2482 1.7940 4.6505 N 0 0 0 0 0 0 -1.9188 1.0811 4.4091 H 0 0 0 0 0 0 -2.0105 2.5175 1.8454 N 0 0 0 0 0 0 -1.8916 1.9870 0.2158 S 0 0 0 0 0 0 -2.0561 3.1889 -0.6138 O 0 0 0 0 0 0 -2.8214 0.8523 0.1335 O 0 0 0 0 0 0 -0.2074 1.3845 0.0966 C 0 0 0 0 0 0 0.8014 2.2162 -0.4285 C 0 0 0 0 0 0 2.1285 1.7449 -0.4955 C 0 0 0 0 0 0 2.4396 0.4479 -0.0390 C 0 0 0 0 0 0 1.4263 -0.3811 0.4840 C 0 0 0 0 0 0 0.0982 0.0874 0.5535 C 0 0 0 0 0 0 4.0630 -0.1261 -0.1197 Cl 0 0 0 0 0 0 -4.1749 -1.4324 6.3235 H 0 0 0 0 0 0 -2.8757 -2.4534 5.7041 H 0 0 0 0 0 0 -3.6288 -2.8260 7.2525 H 0 0 0 0 0 0 -1.4019 -1.7351 7.6191 H 0 0 0 0 0 0 -2.6978 -0.7170 8.2366 H 0 0 0 0 0 0 0.8571 3.1647 6.7736 H 0 0 0 0 0 0 1.4886 5.2304 4.6676 H 0 0 0 0 0 0 0.9387 5.9527 2.3534 H 0 0 0 0 0 0 -0.7208 4.7022 1.0072 H 0 0 0 0 0 0 -2.6545 1.9595 2.3787 H 0 0 0 0 0 0 0.5510 3.2098 -0.7712 H 0 0 0 0 0 0 2.9084 2.3770 -0.8947 H 0 0 0 0 0 0 1.6705 -1.3745 0.8311 H 0 0 0 0 0 0 -0.6878 -0.5372 0.9521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01501289 > -20.7922 > 0.000115646 > 1 > ZINC01501289-1754 $$$$ ZINC01501540 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.7890 4.8763 -5.7243 C 0 0 0 0 0 0 5.1527 5.3624 -4.5513 O 0 0 0 0 0 0 5.6107 4.9193 -3.3309 C 0 0 0 0 0 0 4.9411 5.4053 -2.1883 C 0 0 0 0 0 0 5.3365 5.0061 -0.8964 C 0 0 0 0 0 0 6.4121 4.1111 -0.7457 C 0 0 0 0 0 0 7.0953 3.6199 -1.8728 C 0 0 0 0 0 0 6.6966 4.0213 -3.1640 C 0 0 0 0 0 0 6.9100 3.5683 0.8873 S 0 0 0 0 0 0 6.0418 4.1873 1.9000 O 0 0 0 0 0 0 8.3760 3.6286 0.9883 O 0 0 0 0 0 0 6.5059 1.8807 0.8850 N 0 0 0 0 0 0 7.5523 0.8691 1.0260 C 0 0 0 0 0 0 6.8733 -0.4969 0.7922 C 0 0 0 0 0 0 5.4488 -0.0837 0.5673 C 0 0 0 0 0 0 5.3202 1.2971 0.6472 C 0 0 0 0 0 0 4.0626 1.9101 0.4935 C 0 0 0 0 0 0 2.9318 1.1032 0.2240 C 0 0 0 0 0 0 3.0799 -0.3093 0.1439 C 0 0 0 0 0 0 4.3441 -0.9138 0.3164 C 0 0 0 0 0 0 1.6823 1.7672 0.0874 N 0 0 0 0 0 0 0.5670 1.3644 -0.5470 C 0 0 0 0 0 0 0.4360 0.2701 -1.0921 O 0 0 0 0 0 0 -0.5727 2.3092 -0.5349 C 0 0 0 0 0 0 -1.8947 2.0923 -0.8277 C 0 0 0 0 0 0 -2.6971 3.2676 -0.7202 C 0 0 0 0 0 0 -1.9746 4.3737 -0.3543 C 0 0 0 0 0 0 -0.2866 3.9930 -0.1394 S 0 0 0 0 0 0 5.3071 5.3097 -6.6006 H 0 0 0 0 0 0 6.8419 5.1602 -5.7536 H 0 0 0 0 0 0 5.7037 3.7918 -5.8043 H 0 0 0 0 0 0 4.1157 6.0920 -2.3084 H 0 0 0 0 0 0 4.8224 5.3810 -0.0235 H 0 0 0 0 0 0 7.9191 2.9350 -1.7356 H 0 0 0 0 0 0 7.2391 3.6258 -4.0089 H 0 0 0 0 0 0 7.9850 0.9353 2.0252 H 0 0 0 0 0 0 8.3508 1.0455 0.3043 H 0 0 0 0 0 0 6.9562 -1.1513 1.6604 H 0 0 0 0 0 0 7.2692 -1.0079 -0.0859 H 0 0 0 0 0 0 3.9659 2.9811 0.5827 H 0 0 0 0 0 0 2.2294 -0.9503 -0.0364 H 0 0 0 0 0 0 4.4531 -1.9868 0.2604 H 0 0 0 0 0 0 1.6383 2.7048 0.4530 H 0 0 0 0 0 0 -2.2996 1.1317 -1.1130 H 0 0 0 0 0 0 -3.7601 3.2577 -0.9162 H 0 0 0 0 0 0 -2.3260 5.3851 -0.2040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC01501540 > 24.9941 > 7.13339e-05 > 1 > ZINC01501540-1755 $$$$ ZINC01502701 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.2319 1.5401 -0.7071 C 0 0 0 0 0 0 2.3900 0.7420 -0.6197 C 0 0 0 0 0 0 2.4619 -0.2951 0.3299 C 0 0 0 0 0 0 1.3744 -0.5358 1.1908 C 0 0 0 0 0 0 0.2159 0.2617 1.1040 C 0 0 0 0 0 0 0.1422 1.3082 0.1591 C 0 0 0 0 0 0 -1.1100 2.1601 0.0462 C 0 0 0 0 0 0 -1.8250 2.2278 1.2739 O 0 0 0 0 0 0 -2.9831 2.9726 1.3183 C 0 0 0 0 0 0 -3.5394 3.6538 0.2104 C 0 0 0 0 0 0 -4.7298 4.3918 0.3513 C 0 0 0 0 0 0 -5.3886 4.4787 1.6030 C 0 0 0 0 0 0 -6.6468 5.2192 1.8651 C 0 0 0 0 0 0 -7.2165 5.1796 3.0890 C 0 0 0 0 0 0 -6.6277 4.4142 4.2032 C 0 0 0 0 0 0 -7.1639 4.3608 5.3064 O 0 0 0 0 0 0 -5.4512 3.7752 3.9406 O 0 0 0 0 0 0 -4.8412 3.7803 2.7044 C 0 0 0 0 0 0 -3.6498 3.0431 2.5554 C 0 0 0 0 0 0 -7.2274 6.0563 0.8138 C 0 0 0 0 0 0 -6.5944 6.7227 -0.0017 O 0 0 0 0 0 0 -8.5661 6.0506 0.8132 N 0 0 0 0 0 0 -9.4110 6.7995 -0.1016 C 0 0 0 0 0 0 -10.7552 7.0623 0.5843 C 0 0 1 0 0 0 -10.6161 7.7270 1.4391 H 0 0 0 0 0 0 -11.8338 7.6385 -0.3282 C 0 0 0 0 0 0 -13.0938 7.1857 0.3764 C 0 0 0 0 0 0 -12.7015 5.7922 0.8603 C 0 0 0 0 0 0 -11.2924 5.8360 1.0762 O 0 0 0 0 0 0 3.8794 -1.2716 0.4351 Cl 0 0 0 0 0 0 1.1841 2.3322 -1.4402 H 0 0 0 0 0 0 3.2249 0.9229 -1.2807 H 0 0 0 0 0 0 1.4296 -1.3331 1.9174 H 0 0 0 0 0 0 -0.6159 0.0695 1.7665 H 0 0 0 0 0 0 -0.8237 3.1651 -0.2688 H 0 0 0 0 0 0 -1.7400 1.7269 -0.7322 H 0 0 0 0 0 0 -3.0752 3.6276 -0.7636 H 0 0 0 0 0 0 -5.1176 4.8862 -0.5262 H 0 0 0 0 0 0 -8.1107 5.7397 3.3200 H 0 0 0 0 0 0 -3.2411 2.5177 3.4061 H 0 0 0 0 0 0 -9.0606 5.4667 1.4724 H 0 0 0 0 0 0 -8.9454 7.7436 -0.3915 H 0 0 0 0 0 0 -9.5465 6.2111 -1.0099 H 0 0 0 0 0 0 -11.7657 8.7214 -0.4364 H 0 0 0 0 0 0 -11.7808 7.1900 -1.3214 H 0 0 0 0 0 0 -13.3004 7.8336 1.2295 H 0 0 0 0 0 0 -13.9724 7.1805 -0.2694 H 0 0 0 0 0 0 -13.2355 5.5007 1.7653 H 0 0 0 0 0 0 -12.9107 5.0480 0.0906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01502701 > 24_R_29_23_26_25 > 2.99146 > 8.78302e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC01502701-1756 $$$$ ZINC01502702 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -14.1092 -1.8436 -4.0531 C 0 0 0 0 0 0 -15.4365 -2.0260 -4.4895 C 0 0 0 0 0 0 -15.7575 -1.8748 -5.8518 C 0 0 0 0 0 0 -14.7504 -1.5434 -6.7783 C 0 0 0 0 0 0 -13.4227 -1.3607 -6.3427 C 0 0 0 0 0 0 -13.0973 -1.5027 -4.9768 C 0 0 0 0 0 0 -11.6608 -1.3226 -4.5176 C 0 0 0 0 0 0 -11.5799 -0.9191 -3.1561 O 0 0 0 0 0 0 -10.3332 -0.7383 -2.5983 C 0 0 0 0 0 0 -9.1132 -0.9063 -3.2942 C 0 0 0 0 0 0 -7.8844 -0.6996 -2.6392 C 0 0 0 0 0 0 -7.8412 -0.3322 -1.2712 C 0 0 0 0 0 0 -6.6090 -0.0832 -0.4838 C 0 0 0 0 0 0 -6.6940 0.3207 0.8021 C 0 0 0 0 0 0 -7.9898 0.5308 1.4736 C 0 0 0 0 0 0 -8.0614 0.9246 2.6343 O 0 0 0 0 0 0 -9.1034 0.2585 0.7341 O 0 0 0 0 0 0 -9.0628 -0.1462 -0.5830 C 0 0 0 0 0 0 -10.2888 -0.3538 -1.2456 C 0 0 0 0 0 0 -5.3001 -0.3496 -1.0829 C 0 0 0 0 0 0 -5.0398 -1.2700 -1.8543 O 0 0 0 0 0 0 -4.3572 0.5205 -0.7006 N 0 0 0 0 0 0 -2.9608 0.4744 -1.0993 C 0 0 0 0 0 0 -2.3668 1.8791 -0.9547 C 0 0 2 0 0 0 -2.8308 2.5609 -1.6708 H 0 0 0 0 0 0 -0.8456 1.9485 -1.0837 C 0 0 0 0 0 0 -0.4504 3.0919 -0.1563 C 0 0 0 0 0 0 -1.7553 3.4917 0.5355 C 0 0 0 0 0 0 -2.6065 2.3702 0.3552 O 0 0 0 0 0 0 -17.3816 -2.0987 -6.3865 Cl 0 0 0 0 0 0 -13.8697 -1.9641 -3.0062 H 0 0 0 0 0 0 -16.2092 -2.2829 -3.7799 H 0 0 0 0 0 0 -14.9990 -1.4309 -7.8234 H 0 0 0 0 0 0 -12.6557 -1.1094 -7.0607 H 0 0 0 0 0 0 -11.1819 -0.5747 -5.1517 H 0 0 0 0 0 0 -11.1415 -2.2716 -4.6602 H 0 0 0 0 0 0 -9.0878 -1.1934 -4.3342 H 0 0 0 0 0 0 -6.9825 -0.8331 -3.2168 H 0 0 0 0 0 0 -5.8150 0.4716 1.4117 H 0 0 0 0 0 0 -11.2139 -0.2107 -0.7067 H 0 0 0 0 0 0 -4.6002 1.2717 -0.0712 H 0 0 0 0 0 0 -2.8536 0.1232 -2.1274 H 0 0 0 0 0 0 -2.4401 -0.2365 -0.4564 H 0 0 0 0 0 0 -0.5294 2.1105 -2.1146 H 0 0 0 0 0 0 -0.3861 1.0224 -0.7355 H 0 0 0 0 0 0 0.2832 2.7482 0.5740 H 0 0 0 0 0 0 -0.0150 3.9334 -0.6962 H 0 0 0 0 0 0 -1.6184 3.7254 1.5918 H 0 0 0 0 0 0 -2.1988 4.3623 0.0491 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01502702 > 24_S_29_23_26_25 > 3.15145 > 6.52892e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC01502702-1757 $$$$ ZINC01503649 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.0169 7.7705 0.7764 C 0 0 0 0 0 0 9.3429 7.3042 0.6800 C 0 0 0 0 0 0 10.2076 7.8344 -0.2963 C 0 0 0 0 0 0 9.7466 8.8329 -1.1752 C 0 0 0 0 0 0 8.4209 9.3009 -1.0800 C 0 0 0 0 0 0 7.5493 8.7694 -0.1057 C 0 0 0 0 0 0 6.1198 9.2709 -0.0046 C 0 0 0 0 0 0 5.1672 8.1722 -0.0239 N 0 0 0 0 0 0 3.8667 8.3146 0.2566 C 0 0 0 0 0 0 3.3623 9.4024 0.5232 O 0 0 0 0 0 0 3.0182 7.0830 0.1514 C 0 0 0 0 0 0 1.6772 7.1772 -0.2659 C 0 0 0 0 0 0 0.8966 6.0077 -0.3323 C 0 0 0 0 0 0 1.4729 4.7759 0.0348 C 0 0 0 0 0 0 2.7538 4.6864 0.4543 N 0 0 0 0 0 0 3.4958 5.8106 0.5208 C 0 0 0 0 0 0 0.7291 3.5051 -0.0061 C 0 0 0 0 0 0 -0.6220 3.3005 -0.3989 C 0 0 0 0 0 0 -0.9670 2.0222 -0.3169 N 0 0 0 0 0 0 0.1449 1.3895 0.1320 N 0 0 0 0 0 0 1.1950 2.2653 0.3219 C 0 0 0 0 0 0 0.1320 -0.0506 0.3189 C 0 0 0 0 0 0 -0.9681 -0.5026 1.2909 C 0 0 0 0 0 0 -0.8471 -1.8906 1.5411 O 0 0 0 0 0 0 11.8300 7.2623 -0.4143 Cl 0 0 0 0 0 0 7.3638 7.3640 1.5354 H 0 0 0 0 0 0 9.7009 6.5415 1.3561 H 0 0 0 0 0 0 10.4130 9.2391 -1.9221 H 0 0 0 0 0 0 8.0792 10.0680 -1.7602 H 0 0 0 0 0 0 5.8935 9.9550 -0.8243 H 0 0 0 0 0 0 6.0142 9.8407 0.9209 H 0 0 0 0 0 0 5.5191 7.2717 -0.3062 H 0 0 0 0 0 0 1.2501 8.1322 -0.5374 H 0 0 0 0 0 0 -0.1306 6.0699 -0.6582 H 0 0 0 0 0 0 4.5077 5.6791 0.8761 H 0 0 0 0 0 0 -1.3512 4.0222 -0.7365 H 0 0 0 0 0 0 2.1690 1.9511 0.6668 H 0 0 0 0 0 0 -0.0011 -0.5241 -0.6545 H 0 0 0 0 0 0 1.1095 -0.3593 0.6912 H 0 0 0 0 0 0 -0.8904 0.0417 2.2330 H 0 0 0 0 0 0 -1.9540 -0.2904 0.8740 H 0 0 0 0 0 0 -1.5705 -2.1656 2.0854 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01503649 > -23.0756 > 6.74734e-05 > 1 > ZINC01503649-1758 $$$$ ZINC01505622 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9186 5.8625 2.4195 C 0 0 0 0 0 0 2.3252 4.4492 2.4136 C 0 0 0 0 0 0 1.2320 4.3600 1.4336 N 0 0 0 0 0 0 -0.1434 4.5329 1.9309 C 0 0 0 0 0 0 -0.6401 3.3053 2.7111 C 0 0 0 0 0 0 1.5382 3.7718 -0.1705 S 0 0 0 0 0 0 2.9458 4.0643 -0.4797 O 0 0 0 0 0 0 0.4574 4.2651 -1.0369 O 0 0 0 0 0 0 1.3636 1.9970 0.0075 C 0 0 0 0 0 0 0.1597 1.3687 -0.3641 C 0 0 0 0 0 0 0.0251 -0.0263 -0.2122 C 0 0 0 0 0 0 1.0960 -0.7998 0.2915 C 0 0 0 0 0 0 2.3009 -0.1554 0.6656 C 0 0 0 0 0 0 2.4356 1.2404 0.5179 C 0 0 0 0 0 0 0.9241 -2.2831 0.4614 C 0 0 0 0 0 0 -0.1746 -2.7488 0.7558 O 0 0 0 0 0 0 2.0203 -3.0064 0.1972 N 0 0 0 0 0 0 2.1831 -4.4021 0.2933 C 0 0 0 0 0 0 3.3719 -4.9215 -0.0121 N 0 0 0 0 0 0 3.4073 -6.3164 0.1268 C 0 0 0 0 0 0 2.2031 -6.8268 0.5527 C 0 0 0 0 0 0 0.9916 -5.5970 0.7918 S 0 0 0 0 0 0 4.6414 -7.0324 -0.1761 C 0 0 0 0 0 0 5.8415 -6.5293 -0.6102 C 0 0 0 0 0 0 6.8333 -7.5364 -0.8042 C 0 0 0 0 0 0 6.3750 -8.7957 -0.5151 C 0 0 0 0 0 0 4.7102 -8.7691 0.0028 S 0 0 0 0 0 0 2.1696 6.6068 2.6905 H 0 0 0 0 0 0 3.7385 5.9384 3.1337 H 0 0 0 0 0 0 3.3107 6.1266 1.4364 H 0 0 0 0 0 0 1.9708 4.1898 3.4107 H 0 0 0 0 0 0 3.1009 3.7260 2.1610 H 0 0 0 0 0 0 -0.1842 5.4199 2.5640 H 0 0 0 0 0 0 -0.8105 4.7338 1.0914 H 0 0 0 0 0 0 -0.6387 2.4074 2.0954 H 0 0 0 0 0 0 -0.0335 3.1059 3.5937 H 0 0 0 0 0 0 -1.6641 3.4609 3.0516 H 0 0 0 0 0 0 -0.6550 1.9616 -0.7546 H 0 0 0 0 0 0 -0.9045 -0.5071 -0.4859 H 0 0 0 0 0 0 3.1254 -0.7186 1.0791 H 0 0 0 0 0 0 3.3532 1.7400 0.7930 H 0 0 0 0 0 0 2.8328 -2.4980 -0.1052 H 0 0 0 0 0 0 1.9558 -7.8602 0.7398 H 0 0 0 0 0 0 6.0326 -5.4817 -0.7919 H 0 0 0 0 0 0 7.8321 -7.3027 -1.1445 H 0 0 0 0 0 0 6.9074 -9.7345 -0.5737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01505622 > -14.4572 > 8.74384e-05 > 1 > ZINC01505622-1759 $$$$ ZINC01507644 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5791 7.8945 1.4214 C 0 0 0 0 0 0 3.5044 6.9938 1.2914 C 0 0 0 0 0 0 3.6216 5.8521 0.4690 C 0 0 0 0 0 0 4.8437 5.6157 -0.2099 C 0 0 0 0 0 0 5.9175 6.5196 -0.0790 C 0 0 0 0 0 0 5.7844 7.6587 0.7349 C 0 0 0 0 0 0 7.0925 6.2980 -0.7348 O 0 0 0 0 0 0 2.4960 4.9842 0.4009 N 0 0 0 0 0 0 2.2165 4.0165 -0.4905 C 0 0 0 0 0 0 2.9154 3.7184 -1.4557 O 0 0 0 0 0 0 0.9125 3.3167 -0.2455 C 0 0 0 0 0 0 -0.2623 4.0914 -0.1087 C 0 0 0 0 0 0 -1.5083 3.4660 0.0773 C 0 0 0 0 0 0 -1.6017 2.0648 0.1506 C 0 0 0 0 0 0 -0.4362 1.2857 0.0163 C 0 0 0 0 0 0 0.8182 1.8999 -0.1854 C 0 0 0 0 0 0 2.2059 0.8752 -0.3094 Cl 0 0 0 0 0 0 -2.9804 4.4733 0.2359 S 0 0 0 0 0 0 -4.0064 3.6858 0.9344 O 0 0 0 0 0 0 -2.5735 5.7938 0.7387 O 0 0 0 0 0 0 -3.5041 4.6776 -1.4050 N 0 0 0 0 0 0 -2.8128 5.6405 -2.2861 C 0 0 0 0 0 0 -1.8718 4.9287 -3.2759 C 0 0 0 0 0 0 -2.6093 3.8343 -4.0566 C 0 0 0 0 0 0 -3.2582 2.8471 -3.0790 C 0 0 0 0 0 0 -4.1961 3.5715 -2.0962 C 0 0 0 0 0 0 4.4809 8.7687 2.0482 H 0 0 0 0 0 0 2.5881 7.1960 1.8275 H 0 0 0 0 0 0 4.9771 4.7414 -0.8278 H 0 0 0 0 0 0 6.6094 8.3496 0.8341 H 0 0 0 0 0 0 7.0824 5.5233 -1.2764 H 0 0 0 0 0 0 1.7904 5.1292 1.1047 H 0 0 0 0 0 0 -0.2275 5.1699 -0.1717 H 0 0 0 0 0 0 -2.5645 1.5994 0.3061 H 0 0 0 0 0 0 -0.5006 0.2084 0.0720 H 0 0 0 0 0 0 -3.5669 6.2051 -2.8358 H 0 0 0 0 0 0 -2.2635 6.3716 -1.6918 H 0 0 0 0 0 0 -1.0261 4.4921 -2.7458 H 0 0 0 0 0 0 -1.4490 5.6569 -3.9693 H 0 0 0 0 0 0 -1.9181 3.3118 -4.7187 H 0 0 0 0 0 0 -3.3740 4.2837 -4.6915 H 0 0 0 0 0 0 -2.4839 2.3098 -2.5320 H 0 0 0 0 0 0 -3.8180 2.0919 -3.6321 H 0 0 0 0 0 0 -4.6070 2.8692 -1.3698 H 0 0 0 0 0 0 -5.0505 3.9829 -2.6349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01507644 > 6.55467 > 0.000113869 > 1 > ZINC01507644-1760 $$$$ ZINC01508072 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.4450 1.2139 1.5027 C 0 0 0 0 0 0 -1.0532 1.5991 1.5686 C 0 0 0 0 0 0 -1.3174 3.1270 1.8117 C 0 0 2 0 0 0 -2.4924 3.3379 0.9536 N 0 0 0 0 0 0 -2.6016 2.3873 0.0077 C 0 0 0 0 0 0 -3.3604 2.4050 -0.9626 O 0 0 0 0 0 0 -1.7264 1.4079 0.2857 N 0 0 0 0 0 0 -1.5189 0.2233 -0.5488 C 0 0 0 0 0 0 -3.3608 4.4603 1.0393 C 0 0 0 0 0 0 -4.2376 4.5972 2.1378 C 0 0 0 0 0 0 -5.0922 5.7127 2.2294 C 0 0 0 0 0 0 -5.0806 6.6941 1.2195 C 0 0 0 0 0 0 -4.2151 6.5582 0.1168 C 0 0 0 0 0 0 -3.3582 5.4442 0.0251 C 0 0 0 0 0 0 -0.1754 4.0219 1.2460 C 0 0 0 0 0 0 -1.4274 3.3559 3.2593 N 0 0 2 0 0 0 -1.5924 4.7693 3.4883 O 0 0 0 0 0 0 -0.6477 5.3087 4.2670 C 0 0 0 0 0 0 0.3076 4.6701 4.7126 O 0 0 0 0 0 0 -0.9444 6.6481 4.4240 N 0 0 0 0 0 0 -0.2319 7.6447 5.1397 C 0 0 0 0 0 0 -0.6820 8.9759 5.0072 C 0 0 0 0 0 0 -0.0310 10.0221 5.6891 C 0 0 0 0 0 0 1.0752 9.7453 6.5130 C 0 0 0 0 0 0 1.5283 8.4212 6.6556 C 0 0 0 0 0 0 0.8793 7.3727 5.9748 C 0 0 0 0 0 0 1.8720 11.0265 7.3477 Cl 0 0 0 0 0 0 -1.7571 0.6777 2.6024 C 0 0 0 0 0 0 0.5795 0.1358 1.4131 H 0 0 0 0 0 0 0.9689 1.5225 2.4079 H 0 0 0 0 0 0 0.9554 1.6641 0.6513 H 0 0 0 0 0 0 -2.4448 -0.0741 -1.0444 H 0 0 0 0 0 0 -0.7797 0.4372 -1.3207 H 0 0 0 0 0 0 -1.1721 -0.6304 0.0317 H 0 0 0 0 0 0 -4.2479 3.8486 2.9172 H 0 0 0 0 0 0 -5.7592 5.8118 3.0735 H 0 0 0 0 0 0 -5.7409 7.5469 1.2865 H 0 0 0 0 0 0 -4.2122 7.3051 -0.6637 H 0 0 0 0 0 0 -2.7037 5.3442 -0.8288 H 0 0 0 0 0 0 0.0581 3.7740 0.2099 H 0 0 0 0 0 0 -0.4453 5.0786 1.2471 H 0 0 0 0 0 0 0.7471 3.9255 1.8197 H 0 0 0 0 0 0 -0.5408 3.1661 3.7241 H 0 0 0 0 0 0 -1.7766 6.9302 3.9301 H 0 0 0 0 0 0 -1.5297 9.2083 4.3792 H 0 0 0 0 0 0 -0.3792 11.0386 5.5815 H 0 0 0 0 0 0 2.3756 8.2085 7.2906 H 0 0 0 0 0 0 1.2542 6.3709 6.1168 H 0 0 0 0 0 0 -1.2904 0.7409 3.5860 H 0 0 0 0 0 0 -2.8099 0.9371 2.7241 H 0 0 0 0 0 0 -1.7155 -0.3706 2.3067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01508072 > 3_S_16_4_2_15 > 46.1296 > 0.00010148 > 1 > 3_S_16_4_2_15 > 16_R_17_3_43 > 3_S_16_4_2_15 > 16_R_17_3_43 > ZINC01508072-1761 $$$$ ZINC01508700 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7611 -3.1871 0.2789 C 0 0 0 0 0 0 4.4484 -3.3122 -0.2174 C 0 0 0 0 0 0 3.7401 -2.1641 -0.6172 C 0 0 0 0 0 0 4.3344 -0.8923 -0.5275 C 0 0 0 0 0 0 5.6482 -0.7683 -0.0331 C 0 0 0 0 0 0 6.3753 -1.9119 0.3675 C 0 0 0 0 0 0 7.6882 -1.6992 0.8712 N 0 0 0 0 0 0 8.6881 -2.5791 1.0563 C 0 0 0 0 0 0 8.6222 -3.7762 0.7875 O 0 0 0 0 0 0 9.9919 -2.0046 1.6306 C 0 0 0 0 0 0 11.1600 -2.1908 0.6384 C 0 0 0 0 0 0 12.4786 -1.6415 1.2097 C 0 0 0 0 0 0 12.8086 -2.2884 2.5643 C 0 0 0 0 0 0 11.6513 -2.1167 3.5611 C 0 0 0 0 0 0 10.3348 -2.6648 2.9835 C 0 0 0 0 0 0 2.0592 -2.3063 -1.2225 S 0 0 0 0 0 0 1.6988 -3.7214 -1.3901 O 0 0 0 0 0 0 1.8468 -1.3231 -2.2935 O 0 0 0 0 0 0 1.1044 -1.7234 0.0899 N 0 0 0 0 0 0 1.1402 -2.0540 1.3926 C 0 0 0 0 0 0 0.6827 -1.1185 2.3450 C 0 0 0 0 0 0 0.7129 -1.4290 3.7186 C 0 0 0 0 0 0 1.1941 -2.6795 4.1487 C 0 0 0 0 0 0 1.6397 -3.6219 3.2038 C 0 0 0 0 0 0 1.6098 -3.3126 1.8303 C 0 0 0 0 0 0 1.2337 -3.0566 5.8305 Cl 0 0 0 0 0 0 6.2718 -4.0862 0.5898 H 0 0 0 0 0 0 3.9823 -4.2841 -0.2907 H 0 0 0 0 0 0 3.7764 -0.0220 -0.8408 H 0 0 0 0 0 0 6.0919 0.2148 0.0282 H 0 0 0 0 0 0 7.9251 -0.7443 1.0844 H 0 0 0 0 0 0 9.8587 -0.9353 1.8005 H 0 0 0 0 0 0 11.2814 -3.2502 0.4037 H 0 0 0 0 0 0 10.9333 -1.6955 -0.3068 H 0 0 0 0 0 0 12.4074 -0.5593 1.3270 H 0 0 0 0 0 0 13.2917 -1.8216 0.5052 H 0 0 0 0 0 0 13.7215 -1.8536 2.9734 H 0 0 0 0 0 0 13.0120 -3.3508 2.4211 H 0 0 0 0 0 0 11.5339 -1.0611 3.8095 H 0 0 0 0 0 0 11.8879 -2.6280 4.4951 H 0 0 0 0 0 0 9.5248 -2.5042 3.6963 H 0 0 0 0 0 0 10.4180 -3.7462 2.8576 H 0 0 0 0 0 0 0.5712 -0.9065 -0.1583 H 0 0 0 0 0 0 0.3103 -0.1530 2.0349 H 0 0 0 0 0 0 0.3662 -0.7090 4.4451 H 0 0 0 0 0 0 1.9993 -4.5858 3.5328 H 0 0 0 0 0 0 1.9377 -4.0603 1.1236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01508700 > -5.82681 > 0.00010812 > 1 > ZINC01508700-1762 $$$$ ZINC01509985 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.2108 6.9063 -2.0825 C 0 0 0 0 0 0 8.8282 7.5669 -2.0428 C 0 0 0 0 0 0 8.3354 7.8155 -0.6093 C 0 0 0 0 0 0 7.0089 8.4216 -0.5958 N 0 0 0 0 0 0 6.6869 9.7753 -0.6698 C 0 0 0 0 0 0 7.5536 10.9476 -0.7886 C 0 0 0 0 0 0 8.7789 10.8776 -0.8480 O 0 0 0 0 0 0 6.8796 12.1120 -0.8301 N 0 0 0 0 0 0 7.4297 12.9499 -0.9105 H 0 0 0 0 0 0 5.5328 12.2848 -0.7783 C 0 0 0 0 0 0 5.0672 13.4217 -0.8287 O 0 0 0 0 0 0 4.7468 11.1685 -0.6720 N 0 0 0 0 0 0 5.3371 9.8772 -0.6173 C 0 0 0 0 0 0 4.7513 8.6225 -0.5214 N 0 0 0 0 0 0 5.8047 7.8018 -0.5219 C 0 0 0 0 0 0 5.7370 6.4123 -0.4661 N 0 0 0 0 0 0 4.5598 5.7993 -0.3853 N 0 0 0 0 0 0 4.5559 4.5151 -0.3592 C 0 0 0 0 0 0 3.3645 3.6982 -0.2735 C 0 0 0 0 0 0 3.4556 2.3499 -0.2345 C 0 0 0 0 0 0 2.3676 1.3580 -0.1992 C 0 0 0 0 0 0 2.5161 0.2214 0.6248 C 0 0 0 0 0 0 1.5001 -0.7516 0.6973 C 0 0 0 0 0 0 0.3222 -0.5972 -0.0573 C 0 0 0 0 0 0 0.1648 0.5303 -0.8846 C 0 0 0 0 0 0 1.1824 1.5016 -0.9548 C 0 0 0 0 0 0 1.6030 4.6269 -0.1795 Br 0 0 0 0 0 0 3.2901 11.2973 -0.6153 C 0 0 0 0 0 0 10.9588 7.5314 -1.5930 H 0 0 0 0 0 0 10.2051 5.9366 -1.5842 H 0 0 0 0 0 0 10.5365 6.7489 -3.1113 H 0 0 0 0 0 0 8.1128 6.9420 -2.5791 H 0 0 0 0 0 0 8.8703 8.5146 -2.5822 H 0 0 0 0 0 0 9.0282 8.4642 -0.0728 H 0 0 0 0 0 0 8.3123 6.8849 -0.0425 H 0 0 0 0 0 0 6.6069 5.9045 -0.5074 H 0 0 0 0 0 0 5.4833 3.9417 -0.4031 H 0 0 0 0 0 0 4.4406 1.9056 -0.2590 H 0 0 0 0 0 0 3.4115 0.0930 1.2153 H 0 0 0 0 0 0 1.6229 -1.6149 1.3350 H 0 0 0 0 0 0 -0.4594 -1.3412 -0.0017 H 0 0 0 0 0 0 -0.7368 0.6528 -1.4671 H 0 0 0 0 0 0 1.0478 2.3521 -1.6066 H 0 0 0 0 0 0 2.9940 11.9093 0.2375 H 0 0 0 0 0 0 2.9146 11.7739 -1.5216 H 0 0 0 0 0 0 2.7904 10.3331 -0.5181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01509985 > -7.58373 > 7.96247e-05 > 1 > ZINC01509985-1763 $$$$ ZINC01509985 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.3694 7.0505 -2.1203 C 0 0 0 0 0 0 8.9548 7.6368 -2.0772 C 0 0 0 0 0 0 8.4585 7.8517 -0.6405 C 0 0 0 0 0 0 7.0930 8.4026 -0.6126 N 0 0 0 0 0 0 6.6967 9.7170 -0.6679 C 0 0 0 0 0 0 7.4723 10.9885 -0.7786 C 0 0 0 0 0 0 8.6959 11.0094 -0.8395 O 0 0 0 0 0 0 6.7071 12.0947 -0.8070 N 0 0 0 0 0 0 7.1952 12.9742 -0.8802 H 0 0 0 0 0 0 5.3550 12.1684 -0.7510 C 0 0 0 0 0 0 4.8010 13.2588 -0.7886 O 0 0 0 0 0 0 4.6516 10.9990 -0.6537 N 0 0 0 0 0 0 5.3479 9.7624 -0.6140 C 0 0 0 0 0 0 5.9702 7.6583 -0.5355 C 0 0 0 0 0 0 5.8991 6.3265 -0.4831 N 0 0 0 0 0 0 4.7242 5.7095 -0.4155 N 0 0 0 0 0 0 4.6950 4.4225 -0.3645 C 0 0 0 0 0 0 3.4633 3.6710 -0.2913 C 0 0 0 0 0 0 3.4733 2.3220 -0.2155 C 0 0 0 0 0 0 2.3251 1.4009 -0.1810 C 0 0 0 0 0 0 2.3838 0.2812 0.6766 C 0 0 0 0 0 0 1.3071 -0.6239 0.7513 C 0 0 0 0 0 0 0.1583 -0.4180 -0.0347 C 0 0 0 0 0 0 0.0902 0.6928 -0.8959 C 0 0 0 0 0 0 1.1680 1.5967 -0.9683 C 0 0 0 0 0 0 1.7636 4.7163 -0.2685 Br 0 0 0 0 0 0 3.1866 11.0387 -0.5923 C 0 0 0 0 0 0 11.0870 7.7109 -1.6313 H 0 0 0 0 0 0 10.4172 6.0801 -1.6253 H 0 0 0 0 0 0 10.7027 6.9115 -3.1496 H 0 0 0 0 0 0 8.2776 6.9721 -2.6154 H 0 0 0 0 0 0 8.9512 8.5853 -2.6169 H 0 0 0 0 0 0 9.1187 8.5366 -0.1057 H 0 0 0 0 0 0 8.4784 6.9174 -0.0774 H 0 0 0 0 0 0 6.7568 5.7845 -0.5074 H 0 0 0 0 0 0 5.6023 3.8153 -0.3732 H 0 0 0 0 0 0 4.4291 1.8166 -0.2030 H 0 0 0 0 0 0 3.2559 0.1101 1.2908 H 0 0 0 0 0 0 1.3613 -1.4766 1.4130 H 0 0 0 0 0 0 -0.6686 -1.1118 0.0215 H 0 0 0 0 0 0 -0.7890 0.8504 -1.5039 H 0 0 0 0 0 0 1.1001 2.4319 -1.6488 H 0 0 0 0 0 0 2.8547 11.6267 0.2661 H 0 0 0 0 0 0 2.7785 11.5100 -1.4889 H 0 0 0 0 0 0 2.7333 10.0517 -0.5063 H 0 0 0 0 0 0 4.9000 8.4731 -0.5302 N 0 3 0 0 0 0 3.9468 8.1344 -0.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 46 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01509985 > 1.01329 > 4.95232e-05 > 1 > ZINC01509985-1764 $$$$ ZINC01512397 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.3444 1.2520 -2.4950 C 0 0 0 0 0 0 6.0263 1.9924 -2.7360 C 0 0 0 0 0 0 5.4304 2.3015 -1.4878 O 0 0 0 0 0 0 4.2624 2.9565 -1.4674 C 0 0 0 0 0 0 3.6311 3.3166 -2.4620 O 0 0 0 0 0 0 3.7722 3.2127 -0.0396 C 0 0 0 0 0 0 2.4658 3.8938 -0.0196 N 0 0 0 0 0 0 1.2509 3.1337 0.0398 C 0 0 0 0 0 0 1.2295 1.7168 0.0196 C 0 0 0 0 0 0 0.0064 1.0228 0.0887 C 0 0 0 0 0 0 -1.2046 1.7331 0.1735 C 0 0 0 0 0 0 -1.1930 3.1396 0.1807 C 0 0 0 0 0 0 0.0258 3.8414 0.1096 C 0 0 0 0 0 0 -0.0044 5.2373 0.0964 N 0 0 0 0 0 0 1.0774 5.9189 -0.0063 C 0 0 0 0 0 0 2.4610 5.2547 -0.0542 C 0 0 0 0 0 0 3.4949 5.9309 -0.0975 O 0 0 0 0 0 0 0.9398 7.4090 -0.0183 C 0 0 0 0 0 0 0.1108 7.9826 0.9755 C 0 0 0 0 0 0 -0.1132 9.3689 1.0186 C 0 0 0 0 0 0 0.4826 10.2062 0.0618 C 0 0 0 0 0 0 1.3043 9.6552 -0.9373 C 0 0 0 0 0 0 1.5457 8.2660 -0.9863 C 0 0 0 0 0 0 2.3428 7.8225 -1.9725 N 0 0 0 0 0 0 -1.2271 10.1111 2.3696 Br 0 0 0 0 0 0 8.0377 1.8644 -1.9181 H 0 0 0 0 0 0 7.1784 0.3239 -1.9477 H 0 0 0 0 0 0 7.8261 1.0016 -3.4401 H 0 0 0 0 0 0 5.3493 1.3740 -3.3274 H 0 0 0 0 0 0 6.2072 2.9103 -3.2977 H 0 0 0 0 0 0 4.5233 3.8182 0.4691 H 0 0 0 0 0 0 3.7436 2.2780 0.5157 H 0 0 0 0 0 0 2.1320 1.1320 -0.0600 H 0 0 0 0 0 0 -0.0035 -0.0576 0.0717 H 0 0 0 0 0 0 -2.1437 1.2015 0.2240 H 0 0 0 0 0 0 -2.1255 3.6830 0.2338 H 0 0 0 0 0 0 -0.3694 7.3550 1.7124 H 0 0 0 0 0 0 0.3052 11.2709 0.0933 H 0 0 0 0 0 0 1.7480 10.3169 -1.6670 H 0 0 0 0 0 0 2.9649 7.0579 -1.7231 H 0 0 0 0 0 0 2.8118 8.5153 -2.5373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01512397 > 25.454 > 9.09473e-05 > 1 > ZINC01512397-1765 $$$$ ZINC01513026 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.3786 -4.6808 2.7011 C 0 0 0 0 0 0 -7.7986 -3.2715 2.5370 C 0 0 0 0 0 0 -6.1509 -3.3183 1.7704 S 0 0 0 0 0 0 -5.6915 -1.5952 1.7161 C 0 0 0 0 0 0 -4.4685 -1.3497 1.2490 N 0 0 0 0 0 0 -4.1402 -0.0438 1.1974 C 0 0 0 0 0 0 -5.0360 0.9597 1.6358 C 0 0 0 0 0 0 -6.2638 0.6061 2.0941 N 0 0 0 0 0 0 -6.5975 -0.6940 2.1295 N 0 0 0 0 0 0 -4.6772 2.3909 1.6233 C 0 0 0 0 0 0 -5.0453 3.2444 2.6889 C 0 0 0 0 0 0 -4.6598 4.5989 2.6971 C 0 0 0 0 0 0 -3.8976 5.1182 1.6349 C 0 0 0 0 0 0 -3.5318 4.2843 0.5627 C 0 0 0 0 0 0 -3.9211 2.9304 0.5527 C 0 0 0 0 0 0 -3.5890 2.1667 -0.5039 N 0 0 0 0 0 0 -2.6910 1.0277 -0.3497 C 0 0 2 0 0 0 -2.8806 0.3649 -1.1968 H 0 0 0 0 0 0 -2.8584 0.2422 0.7976 O 0 0 0 0 0 0 -1.2504 1.4949 -0.3566 C 0 0 0 0 0 0 -0.4857 1.4117 -1.5386 C 0 0 0 0 0 0 0.8438 1.8738 -1.5561 C 0 0 0 0 0 0 1.4057 2.4296 -0.3933 C 0 0 0 0 0 0 0.6576 2.5340 0.7949 C 0 0 0 0 0 0 -0.6769 2.0607 0.8036 C 0 0 0 0 0 0 1.2927 3.1043 1.8792 O 0 0 0 0 0 0 0.5489 3.2488 3.0805 C 0 0 0 0 0 0 2.6877 2.8851 -0.3952 O 0 0 0 0 0 0 -8.4786 -5.1794 1.7366 H 0 0 0 0 0 0 -7.7388 -5.2979 3.3325 H 0 0 0 0 0 0 -9.3661 -4.6445 3.1616 H 0 0 0 0 0 0 -7.7252 -2.7825 3.5092 H 0 0 0 0 0 0 -8.4626 -2.6650 1.9198 H 0 0 0 0 0 0 -5.6216 2.8535 3.5155 H 0 0 0 0 0 0 -4.9460 5.2375 3.5209 H 0 0 0 0 0 0 -3.5966 6.1559 1.6384 H 0 0 0 0 0 0 -2.9494 4.6873 -0.2541 H 0 0 0 0 0 0 -4.3865 1.9657 -1.0915 H 0 0 0 0 0 0 -0.9158 0.9955 -2.4374 H 0 0 0 0 0 0 1.4319 1.8075 -2.4596 H 0 0 0 0 0 0 -1.2902 2.1256 1.6885 H 0 0 0 0 0 0 0.2344 2.2807 3.4731 H 0 0 0 0 0 0 1.1738 3.7234 3.8370 H 0 0 0 0 0 0 -0.3281 3.8810 2.9333 H 0 0 0 0 0 0 2.8811 3.2136 0.4725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01513026 > 17_R_19_16_20_18 > 20.1664 > 0.000148483 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC01513026-1766 $$$$ ZINC01513288 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.1732 -1.6046 -6.8282 C 0 0 0 0 0 0 7.0629 -1.8633 -7.8332 C 0 0 0 0 0 0 7.4029 -2.3079 -9.1286 C 0 0 0 0 0 0 6.3999 -2.5578 -10.0826 C 0 0 0 0 0 0 5.0491 -2.3599 -9.7465 C 0 0 0 0 0 0 4.7005 -1.9159 -8.4574 C 0 0 0 0 0 0 5.7017 -1.6719 -7.4855 C 0 0 0 0 0 0 5.4070 -1.2015 -6.1761 N 0 0 0 0 0 0 4.2510 -1.2254 -5.4923 C 0 0 0 0 0 0 3.2169 -1.7747 -5.8667 O 0 0 0 0 0 0 4.3313 -0.6109 -4.1232 C 0 0 0 0 0 0 5.1243 0.5348 -3.8826 C 0 0 0 0 0 0 5.1826 1.0964 -2.5927 C 0 0 0 0 0 0 4.4452 0.5308 -1.5325 C 0 0 0 0 0 0 3.6282 -0.6066 -1.7652 C 0 0 0 0 0 0 3.5769 -1.1610 -3.0638 C 0 0 0 0 0 0 2.7996 -1.2489 -0.6657 C 0 0 0 0 0 0 4.5991 1.3034 0.0942 S 0 0 0 0 0 0 3.2763 1.3963 0.7301 O 0 0 0 0 0 0 5.4686 2.4873 0.0140 O 0 0 0 0 0 0 5.4607 0.1625 1.0617 N 0 0 0 0 0 0 6.5781 -0.5350 0.8109 C 0 0 0 0 0 0 7.1722 -1.2612 1.8612 C 0 0 0 0 0 0 8.3399 -2.0023 1.6005 C 0 0 0 0 0 0 8.8695 -1.9965 0.2996 C 0 0 0 0 0 0 8.2038 -1.2451 -0.6844 C 0 0 0 0 0 0 7.0832 -0.5359 -0.4380 N 0 0 0 0 0 0 10.2963 -2.8890 -0.0784 Cl 0 0 0 0 0 0 8.0288 -2.2118 -5.9340 H 0 0 0 0 0 0 9.1503 -1.8542 -7.2429 H 0 0 0 0 0 0 8.1920 -0.5531 -6.5413 H 0 0 0 0 0 0 8.4372 -2.4612 -9.4005 H 0 0 0 0 0 0 6.6663 -2.8987 -11.0728 H 0 0 0 0 0 0 4.2761 -2.5458 -10.4779 H 0 0 0 0 0 0 3.6539 -1.7626 -8.2405 H 0 0 0 0 0 0 6.1865 -0.8314 -5.6603 H 0 0 0 0 0 0 5.6848 1.0001 -4.6806 H 0 0 0 0 0 0 5.7978 1.9649 -2.4072 H 0 0 0 0 0 0 2.9535 -2.0234 -3.2586 H 0 0 0 0 0 0 1.9841 -0.5883 -0.3696 H 0 0 0 0 0 0 2.3590 -2.1891 -0.9981 H 0 0 0 0 0 0 3.4087 -1.4644 0.2112 H 0 0 0 0 0 0 5.1307 0.1448 2.0094 H 0 0 0 0 0 0 6.7545 -1.2561 2.8570 H 0 0 0 0 0 0 8.8207 -2.5669 2.3856 H 0 0 0 0 0 0 8.5754 -1.2147 -1.6981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01513288 > -30.1755 > 5.5512e-05 > 1 > ZINC01513288-1767 $$$$ ZINC01515797 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.9656 -3.8401 4.5017 C 0 0 0 0 0 0 -7.6886 -3.5288 3.1885 C 0 0 0 0 0 0 -6.8210 -2.7976 2.3416 O 0 0 0 0 0 0 -7.2548 -2.4135 1.1281 C 0 0 0 0 0 0 -8.3764 -2.6538 0.6777 O 0 0 0 0 0 0 -6.2468 -1.6678 0.3774 C 0 0 0 0 0 0 -6.3028 -1.1191 -0.8750 C 0 0 0 0 0 0 -5.0411 -0.5038 -1.1071 C 0 0 0 0 0 0 -4.2983 -0.7200 0.0200 C 0 0 0 0 0 0 -5.0206 -1.4276 0.9313 O 0 0 0 0 0 0 -2.9166 -0.3350 0.4273 C 0 0 0 0 0 0 -2.6381 1.0386 0.0447 N 0 0 0 0 0 0 -1.4950 1.7420 0.1855 C 0 0 0 0 0 0 -0.3296 1.0692 0.6245 C 0 0 0 0 0 0 0.8903 1.7526 0.7694 C 0 0 0 0 0 0 0.9616 3.1241 0.4852 C 0 0 0 0 0 0 -0.1870 3.8121 0.0638 C 0 0 0 0 0 0 -1.4261 3.1436 -0.0911 C 0 0 0 0 0 0 -2.5995 3.9953 -0.4758 C 0 0 0 0 0 0 -3.5731 3.5733 -1.5962 C 0 0 0 0 0 0 -3.4706 2.5175 -2.2195 O 0 0 0 0 0 0 -4.5654 4.4439 -1.8514 N 0 0 0 0 0 0 -5.2232 4.2021 -2.5727 H 0 0 0 0 0 0 -4.7298 5.6649 -1.1637 C 0 0 0 0 0 0 -5.7917 6.5383 -1.4696 C 0 0 0 0 0 0 -5.9189 7.7481 -0.7593 C 0 0 0 0 0 0 -4.9890 8.0772 0.2477 C 0 0 0 0 0 0 -3.9287 7.1986 0.5486 C 0 0 0 0 0 0 -3.7929 5.9867 -0.1555 C 0 0 0 0 0 0 -2.7366 5.1154 0.1465 N 0 0 0 0 0 0 2.1346 3.7839 0.6238 F 0 0 0 0 0 0 -6.0679 -4.4325 4.3233 H 0 0 0 0 0 0 -6.6676 -2.9234 5.0111 H 0 0 0 0 0 0 -7.6106 -4.4036 5.1758 H 0 0 0 0 0 0 -8.5915 -2.9483 3.3840 H 0 0 0 0 0 0 -7.9928 -4.4543 2.6971 H 0 0 0 0 0 0 -7.1558 -1.1604 -1.5369 H 0 0 0 0 0 0 -4.7135 0.0315 -1.9872 H 0 0 0 0 0 0 -2.2008 -1.0059 -0.0492 H 0 0 0 0 0 0 -2.7990 -0.4443 1.5065 H 0 0 0 0 0 0 -3.2658 1.3773 -0.6818 H 0 0 0 0 0 0 -0.3463 0.0140 0.8499 H 0 0 0 0 0 0 1.7737 1.2264 1.0988 H 0 0 0 0 0 0 -0.1097 4.8722 -0.1301 H 0 0 0 0 0 0 -6.5079 6.2918 -2.2397 H 0 0 0 0 0 0 -6.7303 8.4249 -0.9857 H 0 0 0 0 0 0 -5.0878 9.0052 0.7924 H 0 0 0 0 0 0 -3.2192 7.4551 1.3221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC01515797 > 29.9859 > 0.000104873 > 1 > ZINC01515797-1768 $$$$ ZINC01516487 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.9609 2.9985 2.0267 C 0 0 0 0 0 0 -3.6045 2.6013 1.4821 C 0 0 0 0 0 0 -2.6049 3.5739 1.2930 C 0 0 0 0 0 0 -1.3456 3.2057 0.7845 C 0 0 0 0 0 0 -1.0678 1.8554 0.4599 C 0 0 0 0 0 0 -2.0795 0.8802 0.6437 C 0 0 0 0 0 0 -3.3393 1.2580 1.1539 C 0 0 0 0 0 0 -1.8298 -0.5795 0.3007 C 0 0 0 0 0 0 0.1803 1.4219 -0.0650 N 0 0 0 0 0 0 1.3551 2.0505 -0.1959 C 0 0 0 0 0 0 1.5870 3.2161 0.1265 O 0 0 0 0 0 0 2.3864 1.1465 -0.7926 C 0 0 0 0 0 0 3.7088 1.4336 -1.1036 C 0 0 0 0 0 0 4.2157 0.2524 -1.6216 N 0 0 0 0 0 0 3.2466 -0.6609 -1.6132 C 0 0 0 0 0 0 2.1055 -0.1933 -1.1239 N 0 0 0 0 0 0 5.1706 0.1465 -1.9393 H 0 0 0 0 0 0 4.6459 2.5792 -1.0285 C 0 0 0 0 0 0 5.8067 2.4131 -1.4040 O 0 0 0 0 0 0 4.1600 3.7343 -0.5499 N 0 0 0 0 0 0 4.7938 4.9903 -0.3505 C 0 0 0 0 0 0 4.0604 5.9617 0.3646 C 0 0 0 0 0 0 4.6050 7.2383 0.6031 C 0 0 0 0 0 0 5.8882 7.5571 0.1236 C 0 0 0 0 0 0 6.6250 6.5995 -0.5966 C 0 0 0 0 0 0 6.0829 5.3217 -0.8367 C 0 0 0 0 0 0 6.6235 9.2815 0.4451 Br 0 0 0 0 0 0 -5.6440 3.2230 1.2072 H 0 0 0 0 0 0 -5.3914 2.1935 2.6231 H 0 0 0 0 0 0 -4.8836 3.8816 2.6616 H 0 0 0 0 0 0 -2.7980 4.6091 1.5342 H 0 0 0 0 0 0 -0.6131 3.9857 0.6483 H 0 0 0 0 0 0 -4.1100 0.5138 1.2946 H 0 0 0 0 0 0 -0.9921 -0.9704 0.8792 H 0 0 0 0 0 0 -2.7019 -1.1958 0.5204 H 0 0 0 0 0 0 -1.6026 -0.6893 -0.7601 H 0 0 0 0 0 0 0.2472 0.4611 -0.3759 H 0 0 0 0 0 0 3.3761 -1.6746 -1.9659 H 0 0 0 0 0 0 3.1869 3.6894 -0.2524 H 0 0 0 0 0 0 3.0722 5.7331 0.7389 H 0 0 0 0 0 0 4.0393 7.9752 1.1536 H 0 0 0 0 0 0 7.6084 6.8470 -0.9676 H 0 0 0 0 0 0 6.6771 4.6197 -1.4009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 38 1 0 0 0 15 16 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01516487 > -15.376 > 0.00011288 > 1 > ZINC01516487-1769 $$$$ ZINC01516487 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.6465 3.7513 1.6978 C 0 0 0 0 0 0 -3.3206 3.0873 1.3861 C 0 0 0 0 0 0 -2.2002 3.3267 2.2030 C 0 0 0 0 0 0 -0.9700 2.7092 1.9138 C 0 0 0 0 0 0 -0.8428 1.8490 0.7959 C 0 0 0 0 0 0 -1.9759 1.5983 -0.0174 C 0 0 0 0 0 0 -3.2058 2.2213 0.2819 C 0 0 0 0 0 0 -1.8974 0.6769 -1.2235 C 0 0 0 0 0 0 0.3728 1.1798 0.4860 N 0 0 0 0 0 0 1.6253 1.5774 0.7638 C 0 0 0 0 0 0 1.9348 2.6634 1.2420 O 0 0 0 0 0 0 2.7057 0.6172 0.3675 C 0 0 0 0 0 0 3.9362 0.8849 -0.1848 C 0 0 0 0 0 0 3.7832 -1.3086 0.1224 C 0 0 0 0 0 0 2.6488 -0.7395 0.5761 N 0 0 0 0 0 0 1.8913 -1.2282 1.0456 H 0 0 0 0 0 0 4.5447 2.1552 -0.7168 C 0 0 0 0 0 0 5.4639 2.0237 -1.5205 O 0 0 0 0 0 0 4.1060 3.3263 -0.2265 N 0 0 0 0 0 0 4.4780 4.6553 -0.5676 C 0 0 0 0 0 0 3.6633 5.6899 -0.0575 C 0 0 0 0 0 0 3.9584 7.0380 -0.3381 C 0 0 0 0 0 0 5.0748 7.3655 -1.1280 C 0 0 0 0 0 0 5.8975 6.3437 -1.6349 C 0 0 0 0 0 0 5.6060 4.9938 -1.3568 C 0 0 0 0 0 0 5.4724 9.1854 -1.5067 Br 0 0 0 0 0 0 -5.2039 3.9577 0.7834 H 0 0 0 0 0 0 -5.2538 3.1040 2.3309 H 0 0 0 0 0 0 -4.4981 4.6980 2.2186 H 0 0 0 0 0 0 -2.2808 3.9836 3.0578 H 0 0 0 0 0 0 -0.1389 2.9094 2.5736 H 0 0 0 0 0 0 -4.0724 2.0386 -0.3382 H 0 0 0 0 0 0 -1.6968 -0.3483 -0.9129 H 0 0 0 0 0 0 -2.8364 0.6752 -1.7790 H 0 0 0 0 0 0 -1.1149 1.0040 -1.9086 H 0 0 0 0 0 0 0.2574 0.3665 -0.0944 H 0 0 0 0 0 0 4.0300 -2.3605 0.1410 H 0 0 0 0 0 0 3.3439 3.2659 0.4472 H 0 0 0 0 0 0 2.7999 5.4639 0.5528 H 0 0 0 0 0 0 3.3303 7.8259 0.0519 H 0 0 0 0 0 0 6.7567 6.6002 -2.2375 H 0 0 0 0 0 0 6.2729 4.2480 -1.7608 H 0 0 0 0 0 0 4.5558 -0.3206 -0.3633 N 0 3 0 0 0 0 5.4638 -0.4062 -0.8160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 43 2 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01516487 > 20.6892 > 8.80817e-05 > 1 > ZINC01516487-1770 $$$$ ZINC01530670 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.2080 5.3281 4.6130 C 0 0 0 0 0 0 7.7451 5.6333 4.2716 C 0 0 0 0 0 0 7.6066 6.7048 3.1799 C 0 0 0 0 0 0 6.1413 7.0067 2.8326 C 0 0 0 0 0 0 6.0057 8.0311 1.7478 C 0 0 0 0 0 0 5.9690 9.3350 1.9985 N 0 0 0 0 0 0 5.8725 9.9332 0.7500 C 0 0 0 0 0 0 5.8783 8.9672 -0.2299 C 0 0 0 0 0 0 5.9742 7.7376 0.4298 N 0 0 0 0 0 0 6.0651 6.4162 -0.1884 C 0 0 0 0 0 0 4.8519 5.5405 0.0768 C 0 0 0 0 0 0 3.5483 6.0136 -0.1749 C 0 0 0 0 0 0 2.4374 5.1742 0.0378 C 0 0 0 0 0 0 2.6005 3.8507 0.5070 C 0 0 0 0 0 0 3.9117 3.3956 0.7691 C 0 0 0 0 0 0 5.0270 4.2239 0.5484 C 0 0 0 0 0 0 1.4235 2.9818 0.7316 C 0 0 0 0 0 0 0.3347 3.5106 1.4658 C 0 0 0 0 0 0 -0.8111 2.7414 1.7391 C 0 0 0 0 0 0 -0.8845 1.4166 1.2796 C 0 0 0 0 0 0 0.1886 0.8777 0.5478 C 0 0 0 0 0 0 1.3426 1.6389 0.2590 C 0 0 0 0 0 0 2.4063 0.9841 -0.5285 C 0 0 0 0 0 0 3.9072 -0.3622 -1.0786 N 0 0 0 0 0 0 3.6869 0.4823 -2.1011 N 0 0 0 0 0 0 2.7155 1.3507 -1.7784 N 0 0 0 0 0 0 5.8280 9.1269 -1.7174 C 0 0 0 0 0 0 4.6783 8.5361 -2.2846 O 0 0 0 0 0 0 5.7940 11.6172 0.5355 Cl 0 0 0 0 0 0 9.2741 4.5650 5.3891 H 0 0 0 0 0 0 9.7480 4.9594 3.7403 H 0 0 0 0 0 0 9.7233 6.2176 4.9766 H 0 0 0 0 0 0 7.2243 5.9586 5.1732 H 0 0 0 0 0 0 7.2528 4.7149 3.9473 H 0 0 0 0 0 0 8.1311 6.3763 2.2823 H 0 0 0 0 0 0 8.0937 7.6264 3.5016 H 0 0 0 0 0 0 5.6258 7.3830 3.7167 H 0 0 0 0 0 0 5.6153 6.0955 2.5549 H 0 0 0 0 0 0 6.9679 5.9276 0.1780 H 0 0 0 0 0 0 6.1874 6.5116 -1.2660 H 0 0 0 0 0 0 3.3960 7.0152 -0.5497 H 0 0 0 0 0 0 1.4475 5.5437 -0.1831 H 0 0 0 0 0 0 4.0679 2.3809 1.1096 H 0 0 0 0 0 0 6.0142 3.8248 0.7273 H 0 0 0 0 0 0 0.3876 4.5233 1.8360 H 0 0 0 0 0 0 -1.6272 3.1663 2.3041 H 0 0 0 0 0 0 -1.7551 0.8117 1.4837 H 0 0 0 0 0 0 0.1478 -0.1397 0.1861 H 0 0 0 0 0 0 5.8409 10.1844 -1.9835 H 0 0 0 0 0 0 6.7173 8.6846 -2.1673 H 0 0 0 0 0 0 4.7296 8.5877 -3.2272 H 0 0 0 0 0 0 3.0858 -0.0706 -0.0585 N 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC01530670 > 25.347 > 7.83901e-05 > 1 > ZINC01530670-1771 $$$$ ZINC01533495 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.4336 11.6611 -1.0574 C 0 0 0 0 0 0 4.9660 11.4754 0.2452 O 0 0 0 0 0 0 3.9901 11.3607 1.2321 C 0 0 0 0 0 0 3.1581 10.2559 1.0518 O 0 0 0 0 0 0 3.6705 8.9969 1.2890 C 0 0 0 0 0 0 2.7535 7.9271 1.2795 C 0 0 0 0 0 0 3.1809 6.6060 1.5116 C 0 0 0 0 0 0 4.5432 6.3331 1.7519 C 0 0 0 0 0 0 5.4701 7.3954 1.7572 C 0 0 0 0 0 0 5.0395 8.7168 1.5270 C 0 0 0 0 0 0 5.0048 4.9072 2.0025 C 0 0 0 0 0 0 4.6373 3.9631 0.8716 C 0 0 0 0 0 0 5.3074 4.0482 -0.3662 C 0 0 0 0 0 0 4.9540 3.1858 -1.4214 C 0 0 0 0 0 0 3.9276 2.2381 -1.2444 C 0 0 0 0 0 0 3.2495 2.1445 -0.0083 C 0 0 0 0 0 0 3.6136 3.0088 1.0481 C 0 0 0 0 0 0 2.1582 1.1576 0.1820 C 0 0 0 0 0 0 2.3504 -0.1631 -0.0889 C 0 0 0 0 0 0 1.2752 -1.1654 0.0405 C 0 0 0 0 0 0 1.4428 -2.5469 -0.2160 C 0 0 0 0 0 0 0.3548 -3.4303 -0.0644 C 0 0 0 0 0 0 -0.9027 -2.9439 0.3412 C 0 0 0 0 0 0 -1.0771 -1.5704 0.5960 C 0 0 0 0 0 0 0.0121 -0.6885 0.4441 C 0 0 0 0 0 0 -0.1465 0.6937 0.6907 N 0 0 0 0 0 0 -1.0534 1.0332 0.9681 H 0 0 0 0 0 0 0.8151 1.6284 0.5831 C 0 0 0 0 0 0 0.5242 2.7965 0.8290 O 0 0 0 0 0 0 -2.2290 -4.0302 0.5244 Cl 0 0 0 0 0 0 3.5450 -0.6521 -0.4637 O 0 0 0 0 0 0 3.8195 12.5608 -1.1126 H 0 0 0 0 0 0 5.2491 11.7677 -1.7725 H 0 0 0 0 0 0 3.8306 10.8065 -1.3676 H 0 0 0 0 0 0 3.3666 12.2561 1.2300 H 0 0 0 0 0 0 4.4681 11.3126 2.2121 H 0 0 0 0 0 0 1.7084 8.1228 1.0905 H 0 0 0 0 0 0 2.4600 5.8003 1.4938 H 0 0 0 0 0 0 6.5186 7.2041 1.9320 H 0 0 0 0 0 0 5.7818 9.5002 1.5244 H 0 0 0 0 0 0 4.5660 4.5589 2.9382 H 0 0 0 0 0 0 6.0859 4.8799 2.1431 H 0 0 0 0 0 0 6.0849 4.7845 -0.5111 H 0 0 0 0 0 0 5.4652 3.2563 -2.3701 H 0 0 0 0 0 0 3.6583 1.5847 -2.0612 H 0 0 0 0 0 0 3.0909 2.9503 1.9919 H 0 0 0 0 0 0 2.3918 -2.9528 -0.5302 H 0 0 0 0 0 0 0.4821 -4.4854 -0.2599 H 0 0 0 0 0 0 -2.0462 -1.2067 0.9050 H 0 0 0 0 0 0 3.4630 -1.5884 -0.5359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 31 50 1 0 0 0 M END > ZINC01533495 > 34.1378 > 9.54689e-05 > 1 > ZINC01533495-1772 $$$$ ZINC01534821 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4800 -1.7824 -2.7340 C 0 0 0 0 0 0 -2.8474 -1.5557 -1.3563 C 0 0 0 0 0 0 -1.5344 -0.7626 -1.4346 C 0 0 0 0 0 0 -0.9031 -0.5295 -0.0541 C 0 0 0 0 0 0 0.3633 0.2677 -0.1271 C 0 0 0 0 0 0 1.5510 -0.2959 -0.3161 N 0 0 0 0 0 0 2.4447 0.7648 -0.3552 C 0 0 0 0 0 0 1.7637 1.9519 -0.2116 C 0 0 0 0 0 0 0.4127 1.6165 -0.0738 N 0 0 0 0 0 0 -0.7115 2.5412 0.0583 C 0 0 0 0 0 0 -1.3925 2.4720 1.4154 C 0 0 0 0 0 0 -2.7952 2.3542 1.4912 C 0 0 0 0 0 0 -3.4361 2.3065 2.7429 C 0 0 0 0 0 0 -2.6989 2.3953 3.9430 C 0 0 0 0 0 0 -1.2932 2.5065 3.8561 C 0 0 0 0 0 0 -0.6431 2.5468 2.6071 C 0 0 0 0 0 0 -3.3606 2.3354 5.2610 C 0 0 0 0 0 0 -2.8555 1.6104 6.3779 C 0 0 0 0 0 0 -3.7792 1.7705 7.3688 C 0 0 0 0 0 0 -4.8105 2.5462 6.9420 O 0 0 0 0 0 0 -4.5493 2.9165 5.6475 C 0 0 0 0 0 0 -5.5474 3.7920 5.0139 C 0 0 0 0 0 0 -7.3611 4.7606 4.6242 N 0 0 0 0 0 0 -6.4510 5.1700 3.7239 N 0 0 0 0 0 0 -5.2741 4.5685 3.9567 N 0 0 0 0 0 0 2.2924 3.3524 -0.2249 C 0 0 0 0 0 0 2.0396 4.0389 0.9828 O 0 0 0 0 0 0 4.1162 0.5576 -0.5811 Cl 0 0 0 0 0 0 -3.7137 -0.8354 -3.2217 H 0 0 0 0 0 0 -2.8117 -2.3423 -3.3888 H 0 0 0 0 0 0 -4.4089 -2.3468 -2.6461 H 0 0 0 0 0 0 -2.6657 -2.5199 -0.8796 H 0 0 0 0 0 0 -3.5571 -1.0269 -0.7177 H 0 0 0 0 0 0 -1.7204 0.1983 -1.9148 H 0 0 0 0 0 0 -0.8204 -1.2907 -2.0682 H 0 0 0 0 0 0 -0.6701 -1.4892 0.4083 H 0 0 0 0 0 0 -1.6110 -0.0474 0.6172 H 0 0 0 0 0 0 -0.3790 3.5646 -0.1072 H 0 0 0 0 0 0 -1.4288 2.3228 -0.7329 H 0 0 0 0 0 0 -3.3976 2.3112 0.5961 H 0 0 0 0 0 0 -4.5140 2.2271 2.7828 H 0 0 0 0 0 0 -0.7063 2.5774 4.7592 H 0 0 0 0 0 0 0.4321 2.6459 2.5681 H 0 0 0 0 0 0 -1.9463 1.0326 6.4373 H 0 0 0 0 0 0 -3.8662 1.4185 8.3853 H 0 0 0 0 0 0 3.3687 3.3464 -0.4000 H 0 0 0 0 0 0 1.8479 3.9073 -1.0517 H 0 0 0 0 0 0 2.3557 4.9269 0.9111 H 0 0 0 0 0 0 -6.8049 3.8785 5.4701 N 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC01534821 > 30.2311 > 4.60618e-05 > 1 > ZINC01534821-1773 $$$$ ZINC01537573 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.0158 0.4887 1.3351 C 0 0 0 0 0 0 -3.0847 -0.3628 1.9587 C 0 0 0 0 0 0 -1.8715 0.1616 2.4389 C 0 0 0 0 0 0 -1.6012 1.5336 2.2860 C 0 0 0 0 0 0 -2.5170 2.4235 1.6484 C 0 0 0 0 0 0 -3.7335 1.8621 1.1853 C 0 0 0 0 0 0 -1.9484 3.7585 1.6359 C 0 0 0 0 0 0 -0.7799 3.9347 2.2101 N 0 0 0 0 0 0 -0.2059 2.4684 2.7882 S 0 0 0 0 0 0 -2.6127 4.8725 1.0810 N 0 0 0 0 0 0 -2.9421 4.8982 -0.3408 C 0 0 0 0 0 0 -4.1425 5.8102 -0.6459 C 0 0 0 0 0 0 -3.7230 7.0784 1.4080 C 0 0 0 0 0 0 -2.5192 6.1789 1.7287 C 0 0 0 0 0 0 -5.0311 8.1218 -0.4082 C 0 0 0 0 0 0 -4.9329 8.6363 -1.8580 C 0 0 0 0 0 0 -6.0686 9.6133 -2.1944 C 0 0 0 0 0 0 -6.0670 10.0560 -3.6704 C 0 0 0 0 0 0 -7.2511 10.8428 -3.9886 N 0 0 0 0 0 0 -8.4749 10.3276 -4.1795 C 0 0 0 0 0 0 -8.7059 9.1222 -4.0652 O 0 0 0 0 0 0 -9.5608 11.3336 -4.4716 C 0 0 0 0 0 0 -9.2843 12.3850 -5.3794 C 0 0 0 0 0 0 -10.2581 13.3528 -5.6890 C 0 0 0 0 0 0 -11.5295 13.2798 -5.0956 C 0 0 0 0 0 0 -11.8283 12.2354 -4.2029 C 0 0 0 0 0 0 -10.8618 11.2567 -3.8908 C 0 0 0 0 0 0 -11.2214 10.2842 -3.0360 N 0 0 0 0 0 0 -4.9509 0.0843 0.9733 H 0 0 0 0 0 0 -3.3027 -1.4155 2.0735 H 0 0 0 0 0 0 -1.1534 -0.4830 2.9257 H 0 0 0 0 0 0 -4.4647 2.4987 0.7123 H 0 0 0 0 0 0 -2.0605 5.2350 -0.8894 H 0 0 0 0 0 0 -3.1455 3.8876 -0.6992 H 0 0 0 0 0 0 -5.0540 5.3618 -0.2453 H 0 0 0 0 0 0 -4.2735 5.8665 -1.7266 H 0 0 0 0 0 0 -4.6170 6.6858 1.8970 H 0 0 0 0 0 0 -3.5464 8.0709 1.8263 H 0 0 0 0 0 0 -2.4436 6.0434 2.8101 H 0 0 0 0 0 0 -1.5872 6.6556 1.4189 H 0 0 0 0 0 0 -6.0053 7.6619 -0.2283 H 0 0 0 0 0 0 -4.9792 8.9867 0.2563 H 0 0 0 0 0 0 -3.9734 9.1291 -2.0230 H 0 0 0 0 0 0 -4.9831 7.8069 -2.5639 H 0 0 0 0 0 0 -7.0209 9.1311 -1.9655 H 0 0 0 0 0 0 -6.0131 10.4929 -1.5508 H 0 0 0 0 0 0 -5.1806 10.6523 -3.8899 H 0 0 0 0 0 0 -6.0304 9.1882 -4.3327 H 0 0 0 0 0 0 -7.1659 11.8452 -4.0684 H 0 0 0 0 0 0 -8.3202 12.4510 -5.8619 H 0 0 0 0 0 0 -10.0334 14.1484 -6.3856 H 0 0 0 0 0 0 -12.2807 14.0204 -5.3295 H 0 0 0 0 0 0 -12.8136 12.1954 -3.7608 H 0 0 0 0 0 0 -10.6798 9.4290 -3.1050 H 0 0 0 0 0 0 -12.2099 10.1226 -2.9067 H 0 0 0 0 0 0 -3.9509 7.1624 -0.0571 N 0 3 0 0 0 0 -3.0874 7.5211 -0.4389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 56 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01537573 > 61.3087 > 0.000126771 > 1 > ZINC01537573-1774 $$$$ ZINC01540766 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.7681 -4.5646 0.3890 C 0 0 0 0 0 0 -0.4015 -4.2215 -0.2366 C 0 0 0 0 0 0 -0.3115 -4.8609 -1.6370 C 0 0 0 0 0 0 0.7224 -4.8015 0.6552 C 0 0 0 0 0 0 -0.3048 -2.6855 -0.3945 C 0 0 0 0 0 0 -1.1353 -2.0909 -1.0797 O 0 0 0 0 0 0 0.7207 -2.0570 0.1944 N 0 0 0 0 0 0 0.9924 -0.6755 0.0818 C 0 0 0 0 0 0 2.2128 -0.2731 -0.5009 C 0 0 0 0 0 0 2.5117 1.0995 -0.6211 C 0 0 0 0 0 0 1.5968 2.0641 -0.1585 C 0 0 0 0 0 0 0.3866 1.6619 0.4370 C 0 0 0 0 0 0 0.0837 0.2937 0.5658 C 0 0 0 0 0 0 -1.0626 -0.0810 1.1836 F 0 0 0 0 0 0 1.8876 3.3806 -0.2765 F 0 0 0 0 0 0 3.1003 -1.2191 -0.9481 O 0 0 0 0 0 0 3.2365 -1.3684 -2.3052 C 0 0 0 0 0 0 2.1179 -1.5636 -3.1448 C 0 0 0 0 0 0 2.2922 -1.7284 -4.5317 C 0 0 0 0 0 0 3.5863 -1.7049 -5.0959 C 0 0 0 0 0 0 4.7032 -1.5158 -4.2540 C 0 0 0 0 0 0 4.5276 -1.3512 -2.8663 C 0 0 0 0 0 0 3.7814 -1.8834 -6.5960 C 0 0 1 0 0 0 3.1242 -0.7533 -7.4100 C 0 0 0 0 0 0 3.2466 -1.0115 -8.9170 C 0 0 0 0 0 0 3.2215 -0.0679 -9.6996 O 0 0 0 0 0 0 3.3691 -2.2695 -9.3635 N 0 0 0 0 0 0 3.4176 -3.3787 -8.6123 C 0 0 0 0 0 0 3.5397 -4.4831 -9.1309 O 0 0 0 0 0 0 3.3060 -3.2635 -7.0870 C 0 0 0 0 0 0 -2.5932 -4.1999 -0.2255 H 0 0 0 0 0 0 -1.8986 -5.6411 0.5006 H 0 0 0 0 0 0 -1.8783 -4.1144 1.3765 H 0 0 0 0 0 0 0.6352 -4.6229 -2.1244 H 0 0 0 0 0 0 -0.3924 -5.9469 -1.5862 H 0 0 0 0 0 0 -1.1103 -4.5070 -2.2911 H 0 0 0 0 0 0 0.6969 -4.3840 1.6629 H 0 0 0 0 0 0 0.6174 -5.8822 0.7579 H 0 0 0 0 0 0 1.7122 -4.6191 0.2337 H 0 0 0 0 0 0 1.4392 -2.6389 0.5918 H 0 0 0 0 0 0 3.4407 1.4148 -1.0723 H 0 0 0 0 0 0 -0.3079 2.4025 0.8034 H 0 0 0 0 0 0 1.1191 -1.5867 -2.7328 H 0 0 0 0 0 0 1.4219 -1.8732 -5.1552 H 0 0 0 0 0 0 5.7029 -1.4969 -4.6636 H 0 0 0 0 0 0 5.3875 -1.2105 -2.2279 H 0 0 0 0 0 0 4.8551 -1.8303 -6.7884 H 0 0 0 0 0 0 2.0637 -0.6643 -7.1737 H 0 0 0 0 0 0 3.5826 0.2066 -7.1682 H 0 0 0 0 0 0 3.4385 -2.3925 -10.3598 H 0 0 0 0 0 0 3.8914 -4.0564 -6.6197 H 0 0 0 0 0 0 2.2647 -3.4395 -6.8166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01540766 > -42.0921 > 8.65341e-05 > 1 > 23_ANR_20_24_30_47 > 23_ANR_20_24_30_47 > ZINC01540766-1775 $$$$ ZINC01547315 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -9.1810 -2.8060 1.1919 C 0 0 0 0 0 0 -8.5994 -1.4051 1.4264 C 0 0 0 0 0 0 -7.1814 -1.3387 1.0790 N 0 0 0 0 0 0 -6.2805 -1.8558 1.9394 C 0 0 0 0 0 0 -6.1205 -1.3014 3.2282 C 0 0 0 0 0 0 -5.1735 -1.8394 4.1214 C 0 0 0 0 0 0 -4.3844 -2.9395 3.7342 C 0 0 0 0 0 0 -4.5469 -3.5037 2.4546 C 0 0 0 0 0 0 -5.4943 -2.9659 1.5624 C 0 0 0 0 0 0 -6.7828 -0.7879 -0.5286 S 0 0 0 0 0 0 -7.6576 0.3648 -0.7935 O 0 0 0 0 0 0 -6.8182 -1.9874 -1.3790 O 0 0 0 0 0 0 -5.0955 -0.2026 -0.3710 C 0 0 0 0 0 0 -4.0278 -0.9893 -0.8377 C 0 0 0 0 0 0 -2.7050 -0.5329 -0.6807 C 0 0 0 0 0 0 -2.4431 0.7110 -0.0528 C 0 0 0 0 0 0 -3.5290 1.5028 0.4016 C 0 0 0 0 0 0 -4.8527 1.0394 0.2421 C 0 0 0 0 0 0 -3.2931 2.8471 1.0705 C 0 0 0 0 0 0 -1.1302 1.2246 0.1264 N 0 0 0 0 0 0 0.0729 0.6324 0.0466 C 0 0 0 0 0 0 0.2591 -0.5343 -0.2940 O 0 0 0 0 0 0 1.2680 1.5551 0.3733 C 0 0 2 0 0 0 2.1504 1.7109 -0.8800 C 0 0 0 0 0 0 2.0945 1.0371 1.5863 C 0 0 0 0 0 0 2.7054 -0.1176 1.3220 F 0 0 0 0 0 0 3.0288 1.9459 1.8805 F 0 0 0 0 0 0 1.3166 0.8696 2.6571 F 0 0 0 0 0 0 0.7935 2.8683 0.6911 O 0 0 0 0 0 0 -10.2430 -2.8326 1.4358 H 0 0 0 0 0 0 -9.0725 -3.1042 0.1482 H 0 0 0 0 0 0 -8.6793 -3.5534 1.8069 H 0 0 0 0 0 0 -8.7502 -1.1134 2.4656 H 0 0 0 0 0 0 -9.1647 -0.6831 0.8368 H 0 0 0 0 0 0 -6.7132 -0.4512 3.5321 H 0 0 0 0 0 0 -5.0508 -1.4058 5.1032 H 0 0 0 0 0 0 -3.6562 -3.3517 4.4183 H 0 0 0 0 0 0 -3.9460 -4.3503 2.1557 H 0 0 0 0 0 0 -5.6178 -3.4111 0.5851 H 0 0 0 0 0 0 -4.2280 -1.9402 -1.3090 H 0 0 0 0 0 0 -1.9093 -1.1577 -1.0563 H 0 0 0 0 0 0 -5.6954 1.6200 0.5884 H 0 0 0 0 0 0 -2.7906 3.5316 0.3863 H 0 0 0 0 0 0 -4.2317 3.3105 1.3760 H 0 0 0 0 0 0 -2.6751 2.7276 1.9611 H 0 0 0 0 0 0 -1.0380 2.1902 0.4197 H 0 0 0 0 0 0 1.5776 2.0930 -1.7259 H 0 0 0 0 0 0 2.9834 2.3915 -0.7060 H 0 0 0 0 0 0 2.5728 0.7507 -1.1805 H 0 0 0 0 0 0 1.5269 3.3328 1.0726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 50 1 0 0 0 M END > ZINC01547315 > 23_R_29_25_21_24 > 14.5626 > 0.000113142 > 1 > 23_R_29_25_21_24 > 23_R_29_25_21_24 > ZINC01547315-1776 $$$$ ZINC01547317 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.9003 2.4221 -1.7335 C 0 0 0 0 0 0 -3.8815 1.0161 -1.1562 C 0 0 0 0 0 0 -5.0744 0.2615 -1.1517 C 0 0 0 0 0 0 -5.0823 -1.0400 -0.6176 C 0 0 0 0 0 0 -3.9068 -1.6030 -0.0927 C 0 0 0 0 0 0 -2.7134 -0.8558 -0.0954 C 0 0 0 0 0 0 -2.6915 0.4619 -0.6182 C 0 0 0 0 0 0 -1.5164 1.2605 -0.6529 N 0 0 0 0 0 0 -0.3355 1.1306 -0.0260 C 0 0 0 0 0 0 -0.0215 0.1807 0.6887 O 0 0 0 0 0 0 0.6709 2.2687 -0.3061 C 0 0 2 0 0 0 1.9011 1.6948 -1.0349 C 0 0 0 0 0 0 1.0828 3.0205 0.9931 C 0 0 0 0 0 0 1.7745 2.2430 1.8258 F 0 0 0 0 0 0 1.8526 4.0589 0.6550 F 0 0 0 0 0 0 0.0099 3.4825 1.6375 F 0 0 0 0 0 0 0.0875 3.2218 -1.2015 O 0 0 0 0 0 0 -6.6047 -1.9854 -0.5757 S 0 0 0 0 0 0 -7.6429 -1.2996 -1.3599 O 0 0 0 0 0 0 -6.2905 -3.4049 -0.8007 O 0 0 0 0 0 0 -7.1091 -1.8688 1.0875 N 0 0 0 0 0 0 -7.6358 -3.0919 1.6800 C 0 0 0 0 0 0 -6.9864 -0.7592 1.8476 C 0 0 0 0 0 0 -6.4139 -0.8305 3.1381 C 0 0 0 0 0 0 -6.2780 0.3300 3.9246 C 0 0 0 0 0 0 -6.7202 1.5721 3.4314 C 0 0 0 0 0 0 -7.3015 1.6507 2.1518 C 0 0 0 0 0 0 -7.4357 0.4901 1.3657 C 0 0 0 0 0 0 -3.2187 2.4965 -2.5815 H 0 0 0 0 0 0 -4.8965 2.6971 -2.0812 H 0 0 0 0 0 0 -3.5987 3.1490 -0.9786 H 0 0 0 0 0 0 -5.9925 0.6697 -1.5486 H 0 0 0 0 0 0 -3.9302 -2.6049 0.3103 H 0 0 0 0 0 0 -1.8270 -1.3217 0.3071 H 0 0 0 0 0 0 -1.5454 2.1178 -1.1925 H 0 0 0 0 0 0 1.6168 1.1849 -1.9561 H 0 0 0 0 0 0 2.6186 2.4736 -1.2920 H 0 0 0 0 0 0 2.4209 0.9683 -0.4082 H 0 0 0 0 0 0 0.6498 3.9852 -1.1836 H 0 0 0 0 0 0 -8.2434 -2.8918 2.5632 H 0 0 0 0 0 0 -8.2678 -3.6142 0.9602 H 0 0 0 0 0 0 -6.8202 -3.7603 1.9565 H 0 0 0 0 0 0 -6.0595 -1.7736 3.5275 H 0 0 0 0 0 0 -5.8315 0.2665 4.9062 H 0 0 0 0 0 0 -6.6165 2.4625 4.0350 H 0 0 0 0 0 0 -7.6493 2.6005 1.7727 H 0 0 0 0 0 0 -7.8963 0.5650 0.3911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01547317 > 11_R_17_13_9_12 > 9.55178 > 7.74439e-05 > 1 > 11_R_17_13_9_12 > 11_R_17_13_9_12 > ZINC01547317-1777 $$$$ ZINC01549595 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4536 2.2374 7.5704 C 0 0 0 0 0 0 -2.6893 1.3519 7.3738 C 0 0 0 0 0 0 -3.3781 1.6696 6.1367 N 0 0 0 0 0 0 -4.3843 2.6197 6.0139 C 0 0 0 0 0 0 -4.8222 2.6734 4.7173 C 0 0 0 0 0 0 -4.0503 1.7144 3.9851 C 0 0 0 0 0 0 -3.1447 1.0909 4.8964 C 0 0 0 0 0 0 -2.2407 0.0945 4.4774 C 0 0 0 0 0 0 -2.2218 -0.3035 3.1254 C 0 0 0 0 0 0 -3.1063 0.3043 2.2129 C 0 0 0 0 0 0 -4.0117 1.2976 2.6349 C 0 0 0 0 0 0 -3.0774 -0.1580 0.4832 S 0 0 0 0 0 0 -4.4510 -0.1561 -0.0380 O 0 0 0 0 0 0 -2.1689 -1.2946 0.2760 O 0 0 0 0 0 0 -2.3322 1.1997 -0.2687 N 0 0 0 0 0 0 -1.2003 1.8502 0.0605 C 0 0 0 0 0 0 -0.1466 1.2092 0.7465 C 0 0 0 0 0 0 1.0215 1.9207 1.0746 C 0 0 0 0 0 0 1.1503 3.2763 0.7203 C 0 0 0 0 0 0 0.1036 3.9346 0.0324 C 0 0 0 0 0 0 -1.0595 3.2071 -0.3043 C 0 0 0 0 0 0 0.1710 5.2944 -0.3816 N 0 0 0 0 0 0 0.9336 6.2963 0.0922 C 0 0 0 0 0 0 1.7193 6.1704 1.0292 O 0 0 0 0 0 0 0.7817 7.6844 -0.5762 C 0 0 0 0 0 0 -0.0420 7.6206 -1.8877 C 0 0 0 0 0 0 0.0806 8.6268 0.4236 C 0 0 0 0 0 0 2.1977 8.2251 -0.8842 C 0 0 0 0 0 0 2.1452 9.4196 -1.4784 F 0 0 0 0 0 0 -0.9431 1.9925 8.5020 H 0 0 0 0 0 0 -0.7407 2.1050 6.7558 H 0 0 0 0 0 0 -1.7255 3.2927 7.6072 H 0 0 0 0 0 0 -3.3833 1.4790 8.2056 H 0 0 0 0 0 0 -2.4071 0.2985 7.3629 H 0 0 0 0 0 0 -4.7132 3.1899 6.8717 H 0 0 0 0 0 0 -5.5946 3.3115 4.3142 H 0 0 0 0 0 0 -1.5658 -0.3579 5.1874 H 0 0 0 0 0 0 -1.5364 -1.0659 2.7813 H 0 0 0 0 0 0 -4.6804 1.7376 1.9111 H 0 0 0 0 0 0 -2.9643 1.6706 -0.8922 H 0 0 0 0 0 0 -0.2128 0.1664 1.0191 H 0 0 0 0 0 0 1.8258 1.4232 1.5965 H 0 0 0 0 0 0 2.0665 3.7872 0.9779 H 0 0 0 0 0 0 -1.8599 3.7011 -0.8348 H 0 0 0 0 0 0 -0.4771 5.5734 -1.1000 H 0 0 0 0 0 0 -1.0709 7.3044 -1.7126 H 0 0 0 0 0 0 -0.0958 8.6020 -2.3607 H 0 0 0 0 0 0 0.4080 6.9435 -2.6155 H 0 0 0 0 0 0 0.6450 8.7142 1.3536 H 0 0 0 0 0 0 -0.0261 9.6320 0.0146 H 0 0 0 0 0 0 -0.9168 8.2687 0.6810 H 0 0 0 0 0 0 2.7915 8.3463 0.0239 H 0 0 0 0 0 0 2.7497 7.5576 -1.5472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01549595 > -3.86368 > 9.71716e-05 > 1 > ZINC01549595-1778 $$$$ ZINC01550061 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.9356 13.0214 0.1171 C 0 0 0 0 0 0 4.6712 12.3831 0.1612 O 0 0 0 0 0 0 4.5882 11.0963 -0.1767 C 0 0 0 0 0 0 5.5324 10.3943 -0.5315 O 0 0 0 0 0 0 3.2754 10.7004 -0.0589 N 0 0 0 0 0 0 2.8338 9.3501 -0.3542 C 0 0 0 0 0 0 1.3304 9.2181 -0.0979 C 0 0 0 0 0 0 0.8583 7.8782 -0.3875 N 0 0 0 0 0 0 -0.4194 7.4121 -0.2573 C 0 0 0 0 0 0 -1.3306 8.2662 0.1870 N 0 0 0 0 0 0 -2.5581 7.7631 0.2968 C 0 0 0 0 0 0 -3.7396 8.4635 0.7499 C 0 0 0 0 0 0 -4.8524 7.6568 0.7501 C 0 0 0 0 0 0 -4.5469 6.0330 0.2184 S 0 0 0 0 0 0 -2.8458 6.4143 -0.0321 C 0 0 0 0 0 0 -1.7855 5.6139 -0.4846 C 0 0 0 0 0 0 -0.5551 6.1509 -0.5976 N 0 0 0 0 0 0 -1.9976 4.1970 -0.8836 C 0 0 0 0 0 0 -2.8011 3.8855 -1.7657 O 0 0 0 0 0 0 -1.2366 3.1495 -0.1885 C 0 0 0 0 0 0 -1.0860 1.8325 -0.5451 C 0 0 0 0 0 0 -0.2956 1.0886 0.3813 C 0 0 0 0 0 0 0.1377 1.8455 1.4392 C 0 0 0 0 0 0 -0.4210 3.4931 1.3222 S 0 0 0 0 0 0 6.6398 12.5342 0.7928 H 0 0 0 0 0 0 6.3482 12.9953 -0.8923 H 0 0 0 0 0 0 5.8374 14.0638 0.4194 H 0 0 0 0 0 0 2.6188 11.4015 0.2454 H 0 0 0 0 0 0 3.3920 8.6472 0.2674 H 0 0 0 0 0 0 3.0681 9.1185 -1.3951 H 0 0 0 0 0 0 0.7723 9.9231 -0.7160 H 0 0 0 0 0 0 1.0973 9.4509 0.9423 H 0 0 0 0 0 0 1.5163 7.1971 -0.7302 H 0 0 0 0 0 0 -3.7131 9.5012 1.0439 H 0 0 0 0 0 0 -5.8596 7.9273 1.0384 H 0 0 0 0 0 0 -1.5138 1.3879 -1.4329 H 0 0 0 0 0 0 -0.0787 0.0390 0.2406 H 0 0 0 0 0 0 0.7468 1.5405 2.2789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC01550061 > -143.372 > 9.45261e-05 > 1 > ZINC01550061-1779 $$$$ ZINC01550749 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.5444 -12.3541 1.1335 C 0 0 0 0 0 0 4.0151 -13.6535 1.0029 C 0 0 0 0 0 0 3.2458 -13.9923 -0.1266 C 0 0 0 0 0 0 3.0064 -13.0315 -1.1275 C 0 0 0 0 0 0 3.5340 -11.7316 -0.9983 C 0 0 0 0 0 0 4.3040 -11.3874 0.1341 C 0 0 0 0 0 0 4.8649 -9.9843 0.2748 C 0 0 0 0 0 0 3.8077 -8.9889 0.2007 N 0 0 0 0 0 0 4.0174 -7.6657 0.0968 C 0 0 0 0 0 0 5.1685 -7.2360 0.0693 O 0 0 0 0 0 0 2.7907 -6.8496 0.0408 C 0 0 0 0 0 0 1.5966 -7.4258 -0.2616 C 0 0 0 0 0 0 0.3859 -6.7521 -0.3644 N 0 0 0 0 0 0 0.2843 -5.3305 -0.2652 C 0 0 0 0 0 0 1.4855 -4.6699 0.0741 C 0 0 0 0 0 0 2.7866 -5.3715 0.2689 C 0 0 0 0 0 0 3.7842 -4.7315 0.6084 O 0 0 0 0 0 0 1.3678 -3.2677 0.2119 C 0 0 0 0 0 0 0.1377 -2.6064 0.0164 C 0 0 0 0 0 0 -1.0157 -3.3360 -0.3394 C 0 0 0 0 0 0 -0.9799 -4.7341 -0.5090 C 0 0 0 0 0 0 -2.1131 -5.4199 -0.8816 O 0 0 0 0 0 0 -1.8670 -6.7270 -1.3735 C 0 0 0 0 0 0 -0.9077 -7.4346 -0.4134 C 0 0 0 0 0 0 0.0594 -1.1647 0.1738 C 0 0 0 0 0 0 -0.0231 0.0470 0.3000 C 0 0 0 0 0 0 -0.1383 1.5058 0.4360 C 0 0 0 0 0 0 -1.1522 2.0290 -0.3961 O 0 0 0 0 0 0 2.5967 -15.5820 -0.2841 Cl 0 0 0 0 0 0 5.1334 -12.1056 2.0049 H 0 0 0 0 0 0 4.1987 -14.3932 1.7685 H 0 0 0 0 0 0 2.4204 -13.2963 -1.9955 H 0 0 0 0 0 0 3.3533 -11.0022 -1.7751 H 0 0 0 0 0 0 5.5941 -9.8163 -0.5205 H 0 0 0 0 0 0 5.3981 -9.8738 1.2207 H 0 0 0 0 0 0 2.8612 -9.3228 0.2711 H 0 0 0 0 0 0 1.4935 -8.4776 -0.4825 H 0 0 0 0 0 0 2.2439 -2.6901 0.4746 H 0 0 0 0 0 0 -1.9494 -2.8156 -0.4976 H 0 0 0 0 0 0 -1.4526 -6.6784 -2.3818 H 0 0 0 0 0 0 -2.8125 -7.2661 -1.4358 H 0 0 0 0 0 0 -0.7726 -8.4676 -0.7353 H 0 0 0 0 0 0 -1.3370 -7.4698 0.5891 H 0 0 0 0 0 0 -0.3684 1.7315 1.4780 H 0 0 0 0 0 0 0.8239 1.9618 0.2001 H 0 0 0 0 0 0 -0.7494 2.5083 -1.1045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01550749 > 29.9669 > 6.63896e-05 > 1 > ZINC01550749-1780 $$$$ ZINC01584627 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.6208 9.8426 1.9361 C 0 0 0 0 0 0 -1.2388 8.4612 2.1572 C 0 0 0 0 0 0 -2.2787 8.2960 1.2543 O 0 0 0 0 0 0 -2.0313 7.1042 0.5312 C 0 0 1 0 0 0 -2.9086 6.4586 0.4755 H 0 0 0 0 0 0 -1.4270 7.3644 -0.8540 C 0 0 1 0 0 0 -0.8029 8.2594 -0.8222 H 0 0 0 0 0 0 -0.5971 6.2279 -1.0566 O 0 0 0 0 0 0 -0.0189 5.8685 0.1603 C 0 0 1 0 0 0 1.0099 6.2294 0.2243 H 0 0 0 0 0 0 -0.9028 6.4355 1.2780 C 0 0 1 0 0 0 -1.2386 5.6839 1.9940 H 0 0 0 0 0 0 -0.2612 7.5084 1.9308 O 0 0 0 0 0 0 0.0122 4.3651 0.2018 N 0 0 0 0 0 0 1.2515 3.6771 0.1134 C 0 0 0 0 0 0 2.3394 4.2421 0.1200 O 0 0 0 0 0 0 1.1523 2.3357 0.0409 N 0 0 0 0 0 0 2.0229 1.8355 -0.0072 H 0 0 0 0 0 0 0.0145 1.5903 0.0108 C 0 0 0 0 0 0 0.0617 -0.0769 -0.0739 S 0 0 0 0 0 0 -1.2609 2.4264 0.0633 C 0 0 0 0 0 0 -1.2407 3.7138 0.1508 N 0 0 0 0 0 0 -2.8144 1.5020 -0.0116 S 0 0 0 0 0 0 -4.0116 2.8676 0.0068 C 0 0 0 0 0 0 -5.4191 2.3115 -0.0774 C 0 0 0 0 0 0 -6.0060 2.0578 -1.3352 C 0 0 0 0 0 0 -7.3129 1.5383 -1.4140 C 0 0 0 0 0 0 -8.0363 1.2687 -0.2363 C 0 0 0 0 0 0 -7.4516 1.5159 1.0208 C 0 0 0 0 0 0 -6.1447 2.0351 1.1008 C 0 0 0 0 0 0 -2.4770 7.4625 -1.9703 C 0 0 0 0 0 0 -1.9112 8.0498 -3.1271 O 0 0 0 0 0 0 -1.7914 8.2809 3.5759 C 0 0 0 0 0 0 -1.3713 10.6173 2.0931 H 0 0 0 0 0 0 0.2037 9.9980 2.6321 H 0 0 0 0 0 0 -0.2401 9.9222 0.9179 H 0 0 0 0 0 0 -3.8967 3.4528 0.9201 H 0 0 0 0 0 0 -3.8283 3.5353 -0.8361 H 0 0 0 0 0 0 -5.4547 2.2545 -2.2435 H 0 0 0 0 0 0 -7.7594 1.3426 -2.3783 H 0 0 0 0 0 0 -9.0378 0.8677 -0.2971 H 0 0 0 0 0 0 -8.0050 1.3033 1.9242 H 0 0 0 0 0 0 -5.7014 2.2150 2.0696 H 0 0 0 0 0 0 -2.8894 6.4795 -2.2011 H 0 0 0 0 0 0 -3.3038 8.0946 -1.6430 H 0 0 0 0 0 0 -2.5455 8.0295 -3.8271 H 0 0 0 0 0 0 -2.2351 7.2920 3.6887 H 0 0 0 0 0 0 -0.9879 8.3923 4.3043 H 0 0 0 0 0 0 -2.5561 9.0321 3.7743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 28 29 2 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 29 42 1 0 0 0 30 43 1 0 0 0 31 32 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 32 46 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC01584627 > 4_S_3_11_6_5 > 6_S_8_4_31_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 20.7143 > 0.00010326 > 1 > 4_S_3_11_6_5 > 6_S_8_4_31_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_31_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC01584627-1781 $$$$ ZINC01589621 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.5088 -3.4974 1.7780 C 0 0 0 0 0 0 4.0319 -3.1274 1.7661 C 0 0 0 0 0 0 3.1914 -4.0159 1.8688 O 0 0 0 0 0 0 3.7592 -1.8158 1.6538 N 0 0 0 0 0 0 2.5011 -1.1537 1.6117 C 0 0 0 0 0 0 1.2735 -1.8084 1.3366 C 0 0 0 0 0 0 0.0692 -1.0769 1.2989 C 0 0 0 0 0 0 0.0869 0.3113 1.5287 C 0 0 0 0 0 0 1.3001 0.9744 1.7889 C 0 0 0 0 0 0 2.5034 0.2426 1.8283 C 0 0 0 0 0 0 -1.4392 1.2507 1.4759 S 0 0 0 0 0 0 -1.1589 2.5707 0.8912 O 0 0 0 0 0 0 -2.5185 0.4114 0.9366 O 0 0 0 0 0 0 -1.8007 1.5044 3.1364 N 0 0 1 0 0 0 -0.9343 2.2751 3.9092 N 0 0 0 0 0 0 -1.4465 3.3343 4.4546 C 0 0 0 0 0 0 -2.7285 3.9255 4.3344 N 0 0 0 0 0 0 -3.0353 4.9034 5.2256 C 0 0 0 0 0 0 -4.2855 5.5339 5.4192 C 0 0 0 0 0 0 -4.4013 6.5469 6.3979 C 0 0 0 0 0 0 -3.2853 6.9259 7.1794 C 0 0 0 0 0 0 -2.0397 6.2899 6.9945 C 0 0 0 0 0 0 -1.9513 5.2876 6.0144 C 0 0 0 0 0 0 -0.5422 4.3567 5.6493 S 0 0 0 0 0 0 -3.5965 3.7473 3.1675 C 0 0 0 0 0 0 6.0099 -3.0475 2.6349 H 0 0 0 0 0 0 5.6272 -4.5794 1.8461 H 0 0 0 0 0 0 5.9969 -3.1605 0.8636 H 0 0 0 0 0 0 4.5658 -1.2132 1.6396 H 0 0 0 0 0 0 1.2273 -2.8699 1.1449 H 0 0 0 0 0 0 -0.8670 -1.5747 1.0927 H 0 0 0 0 0 0 1.2914 2.0407 1.9639 H 0 0 0 0 0 0 3.4245 0.7675 2.0350 H 0 0 0 0 0 0 -2.7587 1.8323 3.2307 H 0 0 0 0 0 0 -5.1541 5.2527 4.8428 H 0 0 0 0 0 0 -5.3533 7.0350 6.5526 H 0 0 0 0 0 0 -3.3877 7.7008 7.9260 H 0 0 0 0 0 0 -1.1798 6.5592 7.5901 H 0 0 0 0 0 0 -4.2591 2.8916 3.2993 H 0 0 0 0 0 0 -4.2139 4.6241 2.9752 H 0 0 0 0 0 0 -3.0116 3.6103 2.2588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01589621 > 16.2115 > 9.86964e-05 > 1 > 14_R_11_15_34 > 14_R_11_15_34 > ZINC01589621-1782 $$$$ ZINC01596779 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.4568 3.3128 -0.2936 C 0 0 0 0 0 0 3.0901 2.8866 -0.8111 C 0 0 0 0 0 0 2.8294 3.0213 -2.0031 O 0 0 0 0 0 0 2.2418 2.3928 0.1084 N 0 0 0 0 0 0 0.9050 1.9185 -0.0684 C 0 0 0 0 0 0 0.4971 1.3240 -1.2841 C 0 0 0 0 0 0 -0.8026 0.8144 -1.4308 C 0 0 0 0 0 0 -1.7168 0.8872 -0.3678 C 0 0 0 0 0 0 -1.3486 1.4767 0.8681 C 0 0 0 0 0 0 -0.0206 1.9834 1.0111 C 0 0 0 0 0 0 0.3386 2.5514 2.2569 C 0 0 0 0 0 0 -0.5991 2.5819 3.3024 C 0 0 0 0 0 0 -1.8785 2.0592 3.0704 C 0 0 0 0 0 0 -2.2367 1.5310 1.8906 N 0 0 0 0 0 0 -3.3198 0.1694 -0.5929 S 0 0 0 0 0 0 -3.0629 -1.7817 -0.0578 S 0 0 0 0 0 0 -2.7628 -1.6950 1.6835 C 0 0 0 0 0 0 -3.8586 -1.4737 2.5358 C 0 0 0 0 0 0 -3.6611 -1.3139 3.9169 C 0 0 0 0 0 0 -2.3607 -1.3684 4.4605 C 0 0 0 0 0 0 -1.2533 -1.6052 3.6032 C 0 0 0 0 0 0 -1.4428 -1.7650 2.1970 C 0 0 0 0 0 0 -0.3894 -1.9585 1.3643 N 0 0 0 0 0 0 0.8563 -2.0039 1.8582 C 0 0 0 0 0 0 1.1380 -1.8527 3.2228 C 0 0 0 0 0 0 0.0668 -1.6481 4.1079 C 0 0 0 0 0 0 -2.1805 -1.2241 5.8645 N 0 0 0 0 0 0 -2.6423 -0.2150 6.6203 C 0 0 0 0 0 0 -3.2633 0.7457 6.1733 O 0 0 0 0 0 0 -2.3305 -0.2869 8.1083 C 0 0 0 0 0 0 5.0801 3.6630 -1.1172 H 0 0 0 0 0 0 4.3581 4.1259 0.4253 H 0 0 0 0 0 0 4.9660 2.4756 0.1836 H 0 0 0 0 0 0 2.5835 2.4110 1.0544 H 0 0 0 0 0 0 1.1763 1.2341 -2.1210 H 0 0 0 0 0 0 -1.0987 0.3467 -2.3581 H 0 0 0 0 0 0 1.3173 2.9688 2.4290 H 0 0 0 0 0 0 -0.3589 3.0058 4.2673 H 0 0 0 0 0 0 -2.6308 2.0640 3.8468 H 0 0 0 0 0 0 -4.8508 -1.3925 2.1173 H 0 0 0 0 0 0 -4.5160 -1.1211 4.5513 H 0 0 0 0 0 0 1.6510 -2.1606 1.1430 H 0 0 0 0 0 0 2.1587 -1.8915 3.5762 H 0 0 0 0 0 0 0.2725 -1.5124 5.1580 H 0 0 0 0 0 0 -1.6048 -1.9112 6.3246 H 0 0 0 0 0 0 -1.2550 -0.2411 8.2779 H 0 0 0 0 0 0 -2.7930 0.5505 8.6320 H 0 0 0 0 0 0 -2.7188 -1.2103 8.5380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01596779 > -8.79119 > 7.69996e-05 > 1 > ZINC01596779-1783 $$$$ ZINC01614677 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0335 -7.4476 6.5610 C 0 0 0 0 0 0 0.9414 -7.9546 5.6620 O 0 0 0 0 0 0 0.9102 -7.5188 4.3556 C 0 0 0 0 0 0 1.8727 -8.0615 3.4806 C 0 0 0 0 0 0 1.9177 -7.6751 2.1272 C 0 0 0 0 0 0 0.9841 -6.7436 1.6318 C 0 0 0 0 0 0 0.0283 -6.1802 2.4991 C 0 0 0 0 0 0 -0.0142 -6.5684 3.8529 C 0 0 0 0 0 0 1.0369 -6.3098 0.2282 C 0 0 0 0 0 0 0.7297 -7.1186 -0.8260 C 0 0 0 0 0 0 0.8668 -6.5820 -2.1883 C 0 0 0 0 0 0 0.5968 -7.1979 -3.2169 O 0 0 0 0 0 0 1.3150 -5.3169 -2.2686 N 0 0 0 0 0 0 1.4220 -4.9335 -3.1933 H 0 0 0 0 0 0 1.6264 -4.5323 -1.1659 C 0 0 0 0 0 0 1.4909 -5.0002 0.0311 N 0 0 0 0 0 0 2.1967 -2.8950 -1.6892 S 0 0 0 0 0 0 2.5367 -2.1325 -0.0786 C 0 0 0 0 0 0 3.0385 -0.7158 -0.2843 C 0 0 0 0 0 0 2.1246 0.3576 -0.3505 C 0 0 0 0 0 0 2.5913 1.6721 -0.5488 C 0 0 0 0 0 0 3.9710 1.9183 -0.6838 C 0 0 0 0 0 0 4.8850 0.8491 -0.6217 C 0 0 0 0 0 0 4.4205 -0.4662 -0.4235 C 0 0 0 0 0 0 4.5406 3.5277 -0.9270 Cl 0 0 0 0 0 0 0.2452 -8.5603 -0.6877 C 0 0 0 0 0 0 -1.2624 -8.6958 -0.9364 C 0 0 0 0 0 0 -1.6409 -10.0413 -0.7401 O 0 0 0 0 0 0 -1.0444 -7.6946 6.2339 H 0 0 0 0 0 0 0.1141 -7.8978 7.5426 H 0 0 0 0 0 0 0.0560 -6.3667 6.6775 H 0 0 0 0 0 0 2.5849 -8.7820 3.8551 H 0 0 0 0 0 0 2.6653 -8.0959 1.4709 H 0 0 0 0 0 0 -0.6730 -5.4494 2.1244 H 0 0 0 0 0 0 -0.7637 -6.1194 4.4856 H 0 0 0 0 0 0 3.2793 -2.7240 0.4587 H 0 0 0 0 0 0 1.6289 -2.1289 0.5260 H 0 0 0 0 0 0 1.0637 0.1777 -0.2528 H 0 0 0 0 0 0 1.8924 2.4942 -0.5996 H 0 0 0 0 0 0 5.9427 1.0407 -0.7282 H 0 0 0 0 0 0 5.1291 -1.2810 -0.3819 H 0 0 0 0 0 0 0.7945 -9.1858 -1.3931 H 0 0 0 0 0 0 0.4785 -8.9599 0.2971 H 0 0 0 0 0 0 -1.8242 -8.0593 -0.2510 H 0 0 0 0 0 0 -1.5204 -8.3951 -1.9532 H 0 0 0 0 0 0 -2.5549 -10.1403 -0.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01614677 > -18.4029 > 7.62928e-05 > 1 > ZINC01614677-1784 $$$$ ZINC01620634 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.9143 6.2875 3.5227 C 0 0 0 0 0 0 -6.1188 4.7867 3.5026 C 0 0 0 0 0 0 -7.4148 4.2526 3.3339 C 0 0 0 0 0 0 -7.6069 2.8564 3.3182 C 0 0 0 0 0 0 -6.5003 1.9996 3.4730 C 0 0 0 0 0 0 -5.2052 2.5255 3.6474 C 0 0 0 0 0 0 -5.0147 3.9215 3.6612 C 0 0 0 0 0 0 -6.7350 0.2232 3.4373 S 0 0 0 0 0 0 -8.1374 -0.0835 3.7524 O 0 0 0 0 0 0 -5.6424 -0.4132 4.1874 O 0 0 0 0 0 0 -6.5080 -0.1629 1.7744 N 0 0 1 0 0 0 -5.3073 0.2479 1.2073 N 0 0 0 0 0 0 -4.2023 -0.5874 1.1536 C 0 0 0 0 0 0 -4.2370 -1.8712 1.5633 C 0 0 0 0 0 0 -2.9645 -0.0283 0.6320 C 0 0 0 0 0 0 -1.8342 0.0692 1.3731 C 0 0 0 0 0 0 -0.6410 0.6032 0.9088 N 0 0 0 0 0 0 -0.3863 1.0814 -0.3242 C 0 0 0 0 0 0 0.9126 1.5547 -0.6075 C 0 0 0 0 0 0 1.2265 2.0627 -1.8833 C 0 0 0 0 0 0 0.2412 2.1017 -2.8876 C 0 0 0 0 0 0 -1.0574 1.6325 -2.6123 C 0 0 0 0 0 0 -1.3737 1.1242 -1.3367 C 0 0 0 0 0 0 -3.0172 0.5546 -1.0407 S 0 0 0 0 0 0 -1.7496 -0.3598 2.8297 C 0 0 0 0 0 0 -6.0019 6.6654 4.5416 H 0 0 0 0 0 0 -4.9274 6.5522 3.1419 H 0 0 0 0 0 0 -6.6581 6.7912 2.9045 H 0 0 0 0 0 0 -8.2656 4.9088 3.2174 H 0 0 0 0 0 0 -8.5938 2.4359 3.1886 H 0 0 0 0 0 0 -4.3686 1.8512 3.7644 H 0 0 0 0 0 0 -4.0198 4.3219 3.7954 H 0 0 0 0 0 0 -6.6691 -1.1589 1.6390 H 0 0 0 0 0 0 -5.1738 1.1990 0.8874 H 0 0 0 0 0 0 -5.1198 -2.3362 1.9727 H 0 0 0 0 0 0 -3.3547 -2.4909 1.4955 H 0 0 0 0 0 0 0.1296 0.6202 1.5580 H 0 0 0 0 0 0 1.6807 1.5306 0.1513 H 0 0 0 0 0 0 2.2244 2.4215 -2.0910 H 0 0 0 0 0 0 0.4795 2.4900 -3.8676 H 0 0 0 0 0 0 -1.8158 1.6611 -3.3806 H 0 0 0 0 0 0 -1.7503 -1.4469 2.9088 H 0 0 0 0 0 0 -0.8482 0.0084 3.3199 H 0 0 0 0 0 0 -2.6054 0.0190 3.3906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01620634 > 18.2749 > 0.000107275 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC01620634-1785 $$$$ ZINC01622437 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.0074 4.5742 -0.5678 C 0 0 0 0 0 0 8.3045 3.6485 -1.5392 C 0 0 0 0 0 0 8.9616 3.2149 -2.7079 C 0 0 0 0 0 0 8.3031 2.3543 -3.6060 C 0 0 0 0 0 0 6.9884 1.9255 -3.3400 C 0 0 0 0 0 0 6.3216 2.3517 -2.1715 C 0 0 0 0 0 0 6.9869 3.2205 -1.2765 C 0 0 0 0 0 0 5.0567 1.9369 -1.9553 N 0 0 0 0 0 0 4.3233 1.6421 -0.8180 C 0 0 0 0 0 0 4.7134 1.7535 0.4024 N 0 0 0 0 0 0 3.7042 1.3524 1.2654 C 0 0 0 0 0 0 3.7861 1.3452 2.4922 O 0 0 0 0 0 0 2.4012 0.9042 0.5743 C 0 0 2 0 0 0 2.2682 -0.1526 0.8109 H 0 0 0 0 0 0 2.6866 1.0577 -1.1914 S 0 0 0 0 0 0 1.1865 1.7394 1.0385 C 0 0 0 0 0 0 -0.1429 1.0189 0.8208 C 0 0 0 0 0 0 -0.2612 -0.1504 1.1778 O 0 0 0 0 0 0 -1.1238 1.7478 0.2594 N 0 0 0 0 0 0 -2.4528 1.3654 -0.0758 C 0 0 0 0 0 0 -2.8289 0.0179 -0.2999 C 0 0 0 0 0 0 -4.1520 -0.3061 -0.6538 C 0 0 0 0 0 0 -5.1116 0.7105 -0.7972 C 0 0 0 0 0 0 -4.7461 2.0528 -0.5898 C 0 0 0 0 0 0 -3.4221 2.3881 -0.2336 C 0 0 0 0 0 0 -3.0648 3.8495 -0.0162 C 0 0 0 0 0 0 -6.7324 0.3149 -1.2334 Cl 0 0 0 0 0 0 8.7721 5.6129 -0.8002 H 0 0 0 0 0 0 8.6925 4.3709 0.4563 H 0 0 0 0 0 0 10.0890 4.4460 -0.6175 H 0 0 0 0 0 0 9.9710 3.5383 -2.9188 H 0 0 0 0 0 0 8.8092 2.0205 -4.5000 H 0 0 0 0 0 0 6.5060 1.2604 -4.0412 H 0 0 0 0 0 0 6.4885 3.5628 -0.3807 H 0 0 0 0 0 0 4.6204 1.6726 -2.8240 H 0 0 0 0 0 0 1.1898 2.7122 0.5461 H 0 0 0 0 0 0 1.2517 1.9400 2.1088 H 0 0 0 0 0 0 -0.9054 2.7167 0.0978 H 0 0 0 0 0 0 -2.1161 -0.7884 -0.2138 H 0 0 0 0 0 0 -4.4297 -1.3367 -0.8184 H 0 0 0 0 0 0 -5.4945 2.8226 -0.7072 H 0 0 0 0 0 0 -2.3260 4.1761 -0.7484 H 0 0 0 0 0 0 -3.9402 4.4920 -0.1173 H 0 0 0 0 0 0 -2.6592 3.9995 0.9849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01622437 > 13_R_15_11_16_14 > -13.8249 > 6.84283e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC01622437-1786 $$$$ ZINC01622771 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.0778 -7.0461 -7.1816 C 0 0 0 0 0 0 -5.5808 -7.4089 -5.7972 C 0 0 0 0 0 0 -6.0677 -8.5636 -5.1523 C 0 0 0 0 0 0 -5.6030 -8.8996 -3.8671 C 0 0 0 0 0 0 -4.6521 -8.0850 -3.2238 C 0 0 0 0 0 0 -4.1596 -6.9233 -3.8601 C 0 0 0 0 0 0 -4.6265 -6.5954 -5.1515 C 0 0 0 0 0 0 -3.2355 -6.1293 -3.2817 N 0 0 0 0 0 0 -2.9568 -5.7704 -1.9733 C 0 0 0 0 0 0 -3.5385 -6.2067 -0.9126 N 0 0 0 0 0 0 -2.9800 -5.6218 0.2146 C 0 0 0 0 0 0 -3.3247 -5.8504 1.3724 O 0 0 0 0 0 0 -1.8526 -4.6106 -0.0724 C 0 0 1 0 0 0 -0.9416 -5.0233 0.3642 H 0 0 0 0 0 0 -1.6545 -4.5658 -1.8563 S 0 0 0 0 0 0 -2.1668 -3.2142 0.5095 C 0 0 0 0 0 0 -0.9071 -2.3833 0.7437 C 0 0 0 0 0 0 0.0184 -2.8642 1.3931 O 0 0 0 0 0 0 -0.9015 -1.1545 0.1984 N 0 0 0 0 0 0 0.1202 -0.1644 0.2227 C 0 0 0 0 0 0 1.0562 -0.0796 1.2802 C 0 0 0 0 0 0 2.0251 0.9372 1.2946 C 0 0 0 0 0 0 2.0600 1.8887 0.2623 C 0 0 0 0 0 0 1.1280 1.8310 -0.7939 C 0 0 0 0 0 0 0.1545 0.7972 -0.8226 C 0 0 0 0 0 0 -0.8547 0.7100 -1.9644 C 0 0 0 0 0 0 1.1982 2.8953 -1.8761 C 0 0 0 0 0 0 -5.4158 -7.4637 -7.9406 H 0 0 0 0 0 0 -7.0821 -7.4360 -7.3506 H 0 0 0 0 0 0 -6.1127 -5.9641 -7.3117 H 0 0 0 0 0 0 -6.7973 -9.1960 -5.6377 H 0 0 0 0 0 0 -5.9748 -9.7841 -3.3710 H 0 0 0 0 0 0 -4.3045 -8.3630 -2.2391 H 0 0 0 0 0 0 -4.2620 -5.7126 -5.6561 H 0 0 0 0 0 0 -2.7192 -5.6239 -3.9834 H 0 0 0 0 0 0 -2.6525 -3.3089 1.4816 H 0 0 0 0 0 0 -2.8738 -2.6866 -0.1312 H 0 0 0 0 0 0 -1.6996 -0.9254 -0.3694 H 0 0 0 0 0 0 1.0422 -0.7822 2.1001 H 0 0 0 0 0 0 2.7373 0.9897 2.1050 H 0 0 0 0 0 0 2.8079 2.6681 0.2913 H 0 0 0 0 0 0 -1.8202 1.0987 -1.6407 H 0 0 0 0 0 0 -0.5471 1.2673 -2.8471 H 0 0 0 0 0 0 -0.9860 -0.3218 -2.2911 H 0 0 0 0 0 0 0.2292 3.3775 -2.0063 H 0 0 0 0 0 0 1.9199 3.6727 -1.6240 H 0 0 0 0 0 0 1.5036 2.4543 -2.8252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01622771 > 13_S_15_11_16_14 > -12.1141 > 9.29485e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC01622771-1787 $$$$ ZINC01623955 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 13.3301 -1.6376 3.5604 C 0 0 0 0 0 0 12.0887 -0.7565 3.7085 C 0 0 0 0 0 0 11.4314 -0.6964 2.4513 O 0 0 0 0 0 0 10.2853 0.0609 2.3466 C 0 0 0 0 0 0 9.6710 0.1155 1.0811 C 0 0 0 0 0 0 8.4963 0.8637 0.8765 C 0 0 0 0 0 0 7.9138 1.5834 1.9461 C 0 0 0 0 0 0 8.5198 1.5213 3.2182 C 0 0 0 0 0 0 9.6955 0.7724 3.4195 C 0 0 0 0 0 0 6.7183 2.3447 1.8296 N 0 0 0 0 0 0 6.1224 2.8310 0.7262 C 0 0 0 0 0 0 6.5665 2.7187 -0.4135 O 0 0 0 0 0 0 4.8201 3.5979 0.9511 C 0 0 0 0 0 0 3.7076 3.1924 -0.0425 C 0 0 2 0 0 0 4.1129 3.0172 -1.0403 H 0 0 0 0 0 0 2.6371 4.2922 -0.1866 C 0 0 0 0 0 0 2.9591 5.4242 -0.5423 O 0 0 0 0 0 0 1.3450 3.8918 0.1212 N 0 0 0 0 0 0 1.3336 2.6496 0.4540 C 0 0 0 0 0 0 2.8425 1.7106 0.4850 S 0 0 0 0 0 0 0.2292 1.8962 0.8157 N 0 0 0 0 0 0 -1.0929 2.1507 0.8911 C 0 0 0 0 0 0 -1.5902 3.4200 1.2630 C 0 0 0 0 0 0 -2.9773 3.6455 1.3487 C 0 0 0 0 0 0 -3.8833 2.6038 1.0666 C 0 0 0 0 0 0 -3.3924 1.3341 0.7024 C 0 0 0 0 0 0 -2.0048 1.1091 0.6165 C 0 0 0 0 0 0 -5.3753 2.8473 1.1589 C 0 0 0 0 0 0 13.0573 -2.6452 3.2460 H 0 0 0 0 0 0 14.0117 -1.2276 2.8149 H 0 0 0 0 0 0 13.8705 -1.7144 4.5038 H 0 0 0 0 0 0 12.3846 0.2427 4.0321 H 0 0 0 0 0 0 11.4262 -1.1805 4.4648 H 0 0 0 0 0 0 10.1072 -0.4264 0.2548 H 0 0 0 0 0 0 8.0586 0.8622 -0.1103 H 0 0 0 0 0 0 8.0933 2.0540 4.0551 H 0 0 0 0 0 0 10.1259 0.7598 4.4087 H 0 0 0 0 0 0 6.2737 2.5841 2.7005 H 0 0 0 0 0 0 5.0655 4.6543 0.8342 H 0 0 0 0 0 0 4.4683 3.4791 1.9763 H 0 0 0 0 0 0 0.4047 0.9106 0.9280 H 0 0 0 0 0 0 -0.9128 4.2321 1.4850 H 0 0 0 0 0 0 -3.3389 4.6235 1.6312 H 0 0 0 0 0 0 -4.0778 0.5278 0.4850 H 0 0 0 0 0 0 -1.6542 0.1287 0.3291 H 0 0 0 0 0 0 -5.7280 2.6440 2.1702 H 0 0 0 0 0 0 -5.6161 3.8818 0.9122 H 0 0 0 0 0 0 -5.9195 2.2027 0.4680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01623955 > 14_R_20_16_13_15 > -12.9526 > 0.000127189 > 1 > 14_R_20_16_13_15 > 14_R_20_16_13_15 > ZINC01623955-1788 $$$$ ZINC01634538 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.3954 -2.7370 4.1482 C 0 0 0 0 0 0 -5.9984 -2.2570 3.8132 C 0 0 0 0 0 0 -5.1037 -1.9047 4.8436 C 0 0 0 0 0 0 -3.8057 -1.4554 4.5307 C 0 0 0 0 0 0 -3.3876 -1.3516 3.1863 C 0 0 0 0 0 0 -4.2906 -1.7048 2.1571 C 0 0 0 0 0 0 -5.5888 -2.1542 2.4687 C 0 0 0 0 0 0 -2.0261 -0.8779 2.8909 C 0 0 0 0 0 0 -1.5865 -0.7594 1.6880 N 0 0 0 0 0 0 -0.3210 -0.3071 1.5327 N 0 0 1 0 0 0 0.0046 0.1998 0.1913 C 0 0 1 0 0 0 -0.8423 -0.0102 -0.4645 H 0 0 0 0 0 0 0.1414 1.7224 0.1896 C 0 0 0 0 0 0 -0.9000 2.5228 0.7065 C 0 0 0 0 0 0 -0.7842 3.9254 0.7100 C 0 0 0 0 0 0 0.3725 4.5380 0.1922 C 0 0 0 0 0 0 1.4143 3.7487 -0.3320 C 0 0 0 0 0 0 1.2992 2.3439 -0.3349 C 0 0 0 0 0 0 2.2852 1.5859 -0.8351 N 0 0 0 0 0 0 2.2966 0.2495 -0.9438 C 0 0 0 0 0 0 1.1813 -0.5450 -0.4517 C 0 0 0 0 0 0 1.2828 -1.8890 -0.6319 C 0 0 0 0 0 0 2.3945 -2.4398 -1.2371 N 0 0 0 0 0 0 2.5019 -3.4311 -1.3854 H 0 0 0 0 0 0 3.4522 -1.6589 -1.6867 C 0 0 0 0 0 0 4.4199 -2.1926 -2.2125 O 0 0 0 0 0 0 3.3456 -0.3087 -1.5125 N 0 0 0 0 0 0 0.2349 -2.9162 -0.2379 C 0 0 0 0 0 0 -2.0588 4.8931 1.3509 Cl 0 0 0 0 0 0 -8.0829 -1.8920 4.1926 H 0 0 0 0 0 0 -7.7584 -3.4360 3.3942 H 0 0 0 0 0 0 -7.4127 -3.2455 5.1126 H 0 0 0 0 0 0 -5.4088 -1.9768 5.8777 H 0 0 0 0 0 0 -3.1330 -1.1903 5.3335 H 0 0 0 0 0 0 -3.9920 -1.6325 1.1209 H 0 0 0 0 0 0 -6.2665 -2.4182 1.6696 H 0 0 0 0 0 0 -1.3852 -0.6262 3.7380 H 0 0 0 0 0 0 0.0853 0.1956 2.3163 H 0 0 0 0 0 0 -1.7937 2.0598 1.1000 H 0 0 0 0 0 0 0.4575 5.6147 0.1955 H 0 0 0 0 0 0 2.2951 4.2315 -0.7300 H 0 0 0 0 0 0 3.1083 2.0369 -1.2054 H 0 0 0 0 0 0 -0.7455 -2.6173 -0.6101 H 0 0 0 0 0 0 0.4555 -3.9079 -0.6335 H 0 0 0 0 0 0 0.1723 -2.9931 0.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01634538 > 11_S_10_21_13_12 > -1.92528 > 7.05616e-05 > 1 > 10_R_9_11_38 > 11_S_10_21_13_12 > 10_R_9_11_38 > 11_S_10_21_13_12 > ZINC01634538-1789 $$$$ ZINC01635878 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.0336 -2.9276 -1.8817 C 0 0 0 0 0 0 4.9831 -2.9399 -0.9277 O 0 0 0 0 0 0 3.9062 -2.0997 -1.1235 C 0 0 0 0 0 0 3.7906 -1.2185 -2.2278 C 0 0 0 0 0 0 2.6657 -0.3857 -2.3657 C 0 0 0 0 0 0 1.6382 -0.4219 -1.4044 C 0 0 0 0 0 0 1.7460 -1.2965 -0.3043 C 0 0 0 0 0 0 2.8775 -2.1368 -0.1533 C 0 0 0 0 0 0 3.0435 -3.0075 0.9043 O 0 0 0 0 0 0 2.0561 -3.0290 1.9238 C 0 0 0 0 0 0 0.4229 0.4816 -1.5480 C 0 0 0 0 0 0 0.6355 1.8701 -0.9655 C 0 0 0 0 0 0 0.3602 2.0586 0.5139 C 0 0 0 0 0 0 -0.0433 1.1593 1.2523 O 0 0 0 0 0 0 0.5909 3.3093 0.9561 N 0 0 0 0 0 0 0.4400 3.4441 1.9389 H 0 0 0 0 0 0 1.0298 4.3547 0.1372 C 0 0 0 0 0 0 1.2507 4.1847 -1.1367 N 0 0 0 0 0 0 1.0351 2.8376 -1.7086 N 0 0 0 0 0 0 1.1928 5.5502 0.8224 N 0 0 0 0 0 0 1.5870 6.7774 0.4264 C 0 0 0 0 0 0 2.6408 6.9555 -0.4996 C 0 0 0 0 0 0 3.0418 8.2503 -0.8815 C 0 0 0 0 0 0 2.3976 9.3762 -0.3376 C 0 0 0 0 0 0 1.3524 9.2069 0.5893 C 0 0 0 0 0 0 0.9493 7.9127 0.9725 C 0 0 0 0 0 0 2.9393 11.1256 -0.8503 Br 0 0 0 0 0 0 5.6779 -3.2207 -2.8703 H 0 0 0 0 0 0 6.5063 -1.9464 -1.9415 H 0 0 0 0 0 0 6.7985 -3.6436 -1.5817 H 0 0 0 0 0 0 4.5561 -1.1588 -2.9852 H 0 0 0 0 0 0 2.5986 0.2871 -3.2094 H 0 0 0 0 0 0 0.9475 -1.3012 0.4221 H 0 0 0 0 0 0 1.9548 -2.0540 2.4027 H 0 0 0 0 0 0 1.0875 -3.3443 1.5337 H 0 0 0 0 0 0 2.3497 -3.7441 2.6922 H 0 0 0 0 0 0 -0.4433 0.0141 -1.0783 H 0 0 0 0 0 0 0.1714 0.5757 -2.6048 H 0 0 0 0 0 0 0.8277 5.6029 1.7574 H 0 0 0 0 0 0 3.1480 6.1022 -0.9283 H 0 0 0 0 0 0 3.8435 8.3802 -1.5934 H 0 0 0 0 0 0 0.8600 10.0747 1.0028 H 0 0 0 0 0 0 0.1397 7.8094 1.6801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01635878 > 29.2028 > 0.000168867 > 1 > ZINC01635878-1790 $$$$ ZINC01637965 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.3541 5.1182 -0.2773 C 0 0 0 0 0 0 -3.2980 4.1447 0.2040 C 0 0 0 0 0 0 -3.5977 2.7685 0.2998 C 0 0 0 0 0 0 -2.6172 1.8623 0.7507 C 0 0 0 0 0 0 -1.3397 2.3376 1.1051 C 0 0 0 0 0 0 -1.0344 3.7088 1.0143 C 0 0 0 0 0 0 -2.0162 4.6140 0.5641 C 0 0 0 0 0 0 -0.0763 1.1912 1.6548 S 0 0 0 0 0 0 -0.6813 -0.1181 1.9443 O 0 0 0 0 0 0 0.7866 1.8682 2.6348 O 0 0 0 0 0 0 0.9032 0.9502 0.2315 N 0 0 0 0 0 0 2.3075 0.6083 0.4410 C 0 0 0 0 0 0 2.4828 -0.8863 0.7509 C 0 0 0 0 0 0 3.9581 -1.2949 0.8862 C 0 0 0 0 0 0 4.1212 -2.7840 1.1708 C 0 0 0 0 0 0 4.2274 -3.7148 0.1929 C 0 0 0 0 0 0 4.3814 -5.0617 0.5196 N 0 0 0 0 0 0 4.4506 -5.7373 -0.2293 H 0 0 0 0 0 0 4.4391 -5.5287 1.7901 C 0 0 0 0 0 0 4.6194 -7.1342 2.1405 S 0 0 0 0 0 0 4.3402 -4.5650 2.7443 N 0 0 0 0 0 0 4.3823 -4.8770 3.7013 H 0 0 0 0 0 0 4.1933 -3.2341 2.5698 C 0 0 0 0 0 0 4.1338 -2.4892 3.5454 O 0 0 0 0 0 0 4.1857 -3.4380 -1.3005 C 0 0 0 0 0 0 0.4039 0.8805 -1.0191 C 0 0 0 0 0 0 -0.5881 -0.0717 -1.3381 C 0 0 0 0 0 0 -1.1084 -0.1475 -2.6445 C 0 0 0 0 0 0 -0.6363 0.7259 -3.6429 C 0 0 0 0 0 0 0.3587 1.6729 -3.3335 C 0 0 0 0 0 0 0.8792 1.7478 -2.0269 C 0 0 0 0 0 0 -4.9387 5.4863 0.5662 H 0 0 0 0 0 0 -3.8983 5.9727 -0.7783 H 0 0 0 0 0 0 -5.0334 4.6391 -0.9830 H 0 0 0 0 0 0 -4.5777 2.4023 0.0292 H 0 0 0 0 0 0 -2.8345 0.8067 0.8248 H 0 0 0 0 0 0 -0.0485 4.0528 1.2916 H 0 0 0 0 0 0 -1.7807 5.6666 0.4977 H 0 0 0 0 0 0 2.8959 0.8703 -0.4386 H 0 0 0 0 0 0 2.7182 1.2061 1.2554 H 0 0 0 0 0 0 1.9520 -1.1276 1.6738 H 0 0 0 0 0 0 2.0101 -1.4758 -0.0355 H 0 0 0 0 0 0 4.4965 -1.0403 -0.0262 H 0 0 0 0 0 0 4.4343 -0.7147 1.6786 H 0 0 0 0 0 0 5.0256 -2.8072 -1.5933 H 0 0 0 0 0 0 4.2360 -4.3546 -1.8895 H 0 0 0 0 0 0 3.2626 -2.9222 -1.5668 H 0 0 0 0 0 0 -0.9513 -0.7524 -0.5810 H 0 0 0 0 0 0 -1.8690 -0.8779 -2.8792 H 0 0 0 0 0 0 -1.0365 0.6686 -4.6452 H 0 0 0 0 0 0 0.7219 2.3445 -4.0978 H 0 0 0 0 0 0 1.6363 2.4834 -1.7975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01637965 > -6.15396 > 0.000147036 > 1 > ZINC01637965-1791 $$$$ ZINC01642494 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.4097 15.6246 -1.5875 C 0 0 0 0 0 0 3.3163 15.0863 -0.1503 C 0 0 0 0 0 0 2.3856 13.9488 -0.0444 N 0 0 0 0 0 0 0.9879 14.3743 0.1725 C 0 0 0 0 0 0 0.6119 14.3839 1.6633 C 0 0 0 0 0 0 2.7817 12.6361 -0.1790 C 0 0 0 0 0 0 4.3213 12.1355 -0.6158 S 0 0 0 0 0 0 1.7481 11.7960 0.1008 N 0 0 0 0 0 0 1.7009 10.3771 0.1148 C 0 0 0 0 0 0 2.5903 9.6028 0.8931 C 0 0 0 0 0 0 2.4688 8.2004 0.9253 C 0 0 0 0 0 0 1.4503 7.5534 0.1908 C 0 0 0 0 0 0 0.5441 8.3331 -0.5635 C 0 0 0 0 0 0 0.6657 9.7358 -0.5955 C 0 0 0 0 0 0 1.3026 6.0801 0.2456 C 0 0 0 0 0 0 0.0713 5.5454 0.3895 C 0 0 0 0 0 0 -0.1659 4.1091 0.3992 C 0 0 0 0 0 0 -1.4492 3.5541 0.5733 C 0 0 0 0 0 0 -1.6096 2.1549 0.5754 C 0 0 0 0 0 0 -0.4920 1.3157 0.4044 C 0 0 0 0 0 0 0.7902 1.8765 0.2306 C 0 0 0 0 0 0 0.9552 3.2767 0.2280 C 0 0 0 0 0 0 2.2120 3.8095 0.0541 O 0 0 0 0 0 0 2.4699 5.1589 0.0351 C 0 0 0 0 0 0 3.6150 5.5676 -0.1462 O 0 0 0 0 0 0 -0.6653 -0.0370 0.4088 O 0 0 0 0 0 0 4.0874 16.4772 -1.6351 H 0 0 0 0 0 0 3.7911 14.8666 -2.2726 H 0 0 0 0 0 0 2.4391 15.9532 -1.9589 H 0 0 0 0 0 0 2.9770 15.8860 0.5092 H 0 0 0 0 0 0 4.3088 14.8260 0.2200 H 0 0 0 0 0 0 0.8568 15.3822 -0.2240 H 0 0 0 0 0 0 0.2907 13.7639 -0.4032 H 0 0 0 0 0 0 -0.4111 14.7351 1.8014 H 0 0 0 0 0 0 0.6839 13.3939 2.1140 H 0 0 0 0 0 0 1.2647 15.0510 2.2278 H 0 0 0 0 0 0 0.8697 12.2656 0.2470 H 0 0 0 0 0 0 3.3739 10.0761 1.4674 H 0 0 0 0 0 0 3.1662 7.6257 1.5182 H 0 0 0 0 0 0 -0.2437 7.8608 -1.1319 H 0 0 0 0 0 0 -0.0346 10.3133 -1.1812 H 0 0 0 0 0 0 -0.7897 6.1845 0.5157 H 0 0 0 0 0 0 -2.3108 4.1917 0.7061 H 0 0 0 0 0 0 -2.5914 1.7232 0.7087 H 0 0 0 0 0 0 1.6560 1.2450 0.0977 H 0 0 0 0 0 0 0.1307 -0.5319 0.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 46 1 0 0 0 M END > ZINC01642494 > 39.9721 > 5.99992e-05 > 1 > ZINC01642494-1792 $$$$ ZINC01644223 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8179 2.0269 7.5504 C 0 0 0 0 0 0 -2.9989 1.5909 6.0945 C 0 0 0 0 0 0 -1.7266 1.3140 5.5351 O 0 0 0 0 0 0 -1.6348 0.8642 4.2675 C 0 0 0 0 0 0 -2.6217 0.7317 3.5395 O 0 0 0 0 0 0 -0.2230 0.5854 3.8545 C 0 0 0 0 0 0 0.7365 -0.0173 4.7872 C 0 0 0 0 0 0 0.3876 -0.5087 5.8676 O 0 0 0 0 0 0 2.0526 -0.0296 4.4048 N 0 0 0 0 0 0 2.5319 0.3767 3.1701 C 0 0 0 0 0 0 4.1786 0.5658 2.8273 S 0 0 0 0 0 0 1.5514 0.5853 2.2212 N 0 0 0 0 0 0 0.2075 0.8392 2.5919 C 0 0 0 0 0 0 -0.7929 1.6289 1.3233 S 0 0 0 0 0 0 -1.6008 0.2309 0.4964 C 0 0 0 0 0 0 -1.6530 0.4418 -1.0198 C 0 0 0 0 0 0 -2.2302 -0.6899 -1.6391 O 0 0 0 0 0 0 1.8646 0.5526 0.8216 C 0 0 0 0 0 0 1.7755 -0.6706 0.1204 C 0 0 0 0 0 0 2.0619 -0.7190 -1.2574 C 0 0 0 0 0 0 2.4384 0.4529 -1.9417 C 0 0 0 0 0 0 2.5289 1.6752 -1.2481 C 0 0 0 0 0 0 2.2429 1.7274 0.1297 C 0 0 0 0 0 0 2.9673 -0.5214 5.3974 C 0 0 0 0 0 0 3.3609 -1.8804 5.3903 C 0 0 0 0 0 0 4.2493 -2.3642 6.3698 C 0 0 0 0 0 0 4.7454 -1.4979 7.3630 C 0 0 0 0 0 0 4.3515 -0.1461 7.3795 C 0 0 0 0 0 0 3.4634 0.3426 6.4022 C 0 0 0 0 0 0 -3.7806 2.2425 8.0137 H 0 0 0 0 0 0 -2.3327 1.2440 8.1341 H 0 0 0 0 0 0 -2.2042 2.9253 7.6174 H 0 0 0 0 0 0 -3.4931 2.3769 5.5216 H 0 0 0 0 0 0 -3.6280 0.7008 6.0442 H 0 0 0 0 0 0 -2.6046 0.1073 0.9037 H 0 0 0 0 0 0 -1.0529 -0.6830 0.7248 H 0 0 0 0 0 0 -2.2400 1.3295 -1.2597 H 0 0 0 0 0 0 -0.6489 0.5982 -1.4167 H 0 0 0 0 0 0 -2.2662 -0.5424 -2.5730 H 0 0 0 0 0 0 1.4864 -1.5754 0.6349 H 0 0 0 0 0 0 1.9941 -1.6572 -1.7888 H 0 0 0 0 0 0 2.6630 0.4133 -2.9980 H 0 0 0 0 0 0 2.8229 2.5737 -1.7710 H 0 0 0 0 0 0 2.3159 2.6679 0.6564 H 0 0 0 0 0 0 2.9857 -2.5551 4.6348 H 0 0 0 0 0 0 4.5505 -3.4016 6.3592 H 0 0 0 0 0 0 5.4275 -1.8710 8.1135 H 0 0 0 0 0 0 4.7311 0.5174 8.1428 H 0 0 0 0 0 0 3.1678 1.3813 6.4257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01644223 > 87.7276 > 9.51375e-05 > 1 > ZINC01644223-1793 $$$$ ZINC01645185 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.2849 0.3407 1.9497 C 0 0 0 0 0 0 5.3334 1.5193 1.8758 C 0 0 0 0 0 0 4.8242 1.9329 0.6279 C 0 0 0 0 0 0 3.9337 3.0231 0.5211 C 0 0 0 0 0 0 3.5315 3.7160 1.7101 C 0 0 0 0 0 0 4.0521 3.2931 2.9554 C 0 0 0 0 0 0 4.9438 2.2069 3.0441 C 0 0 0 0 0 0 5.5464 1.7290 4.5932 Cl 0 0 0 0 0 0 2.4461 5.0838 1.7665 S 0 5 0 0 0 0 3.3219 3.3590 -1.1617 S 0 0 0 0 0 0 3.7613 2.3002 -2.0873 O 0 0 0 0 0 0 3.5150 4.7703 -1.5318 O 0 0 0 0 0 0 1.6308 3.1584 -0.9510 N 0 0 0 0 0 0 1.1120 1.9467 -0.5167 C 0 0 0 0 0 0 1.3832 0.7399 -1.0109 N 0 0 0 0 0 0 0.5762 -0.0278 -0.2372 C 0 0 0 0 0 0 -0.1884 0.6166 0.6372 N 0 0 0 0 0 0 0.1734 1.9074 0.4429 N 0 0 0 0 0 0 -0.4666 2.9511 1.2174 C 0 0 0 0 0 0 0.5718 -1.4183 -0.4280 N 0 0 0 0 0 0 -0.1224 -2.4526 0.0800 C 0 0 0 0 0 0 -0.6423 -2.4290 1.3930 C 0 0 0 0 0 0 -1.3526 -3.5355 1.8979 C 0 0 0 0 0 0 -1.5453 -4.6766 1.0961 C 0 0 0 0 0 0 -1.0236 -4.7091 -0.2113 C 0 0 0 0 0 0 -0.3128 -3.6021 -0.7155 C 0 0 0 0 0 0 5.8599 -0.4462 2.5730 H 0 0 0 0 0 0 6.4809 -0.0762 0.9619 H 0 0 0 0 0 0 7.2354 0.6513 2.3837 H 0 0 0 0 0 0 5.1084 1.4042 -0.2686 H 0 0 0 0 0 0 3.7744 3.8002 3.8691 H 0 0 0 0 0 0 1.3895 3.9003 -0.3029 H 0 0 0 0 0 0 0.0456 3.0554 2.1742 H 0 0 0 0 0 0 -0.4256 3.9011 0.6850 H 0 0 0 0 0 0 -1.5104 2.6968 1.3991 H 0 0 0 0 0 0 1.1667 -1.6581 -1.2038 H 0 0 0 0 0 0 -0.4968 -1.5655 2.0259 H 0 0 0 0 0 0 -1.7463 -3.5037 2.9029 H 0 0 0 0 0 0 -2.0905 -5.5246 1.4843 H 0 0 0 0 0 0 -1.1676 -5.5823 -0.8298 H 0 0 0 0 0 0 0.0791 -3.6417 -1.7212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M CHG 1 9 -1 M END > ZINC01645185 > -16.7354 > 8.47546e-05 > 1 > ZINC01645185-1794 $$$$ ZINC01645186 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7415 4.5062 0.1395 C 0 0 0 0 0 0 -3.4481 3.8600 -0.3104 C 0 0 0 0 0 0 -2.2101 4.3777 0.1207 C 0 0 0 0 0 0 -1.0068 3.7773 -0.2973 C 0 0 0 0 0 0 -1.0278 2.6508 -1.1482 C 0 0 0 0 0 0 -2.2689 2.1416 -1.5841 C 0 0 0 0 0 0 -3.4733 2.7410 -1.1670 C 0 0 0 0 0 0 0.1029 2.0599 -1.5759 N 0 0 0 0 0 0 1.3969 1.8866 -1.0608 C 0 0 0 0 0 0 2.2824 1.1239 -1.7489 N 0 0 0 0 0 0 3.3341 1.1856 -0.9336 C 0 0 0 0 0 0 3.1109 1.9657 0.1364 N 0 0 0 0 0 0 1.8377 2.4246 0.0713 N 0 0 0 0 0 0 3.9558 2.3553 1.2454 C 0 0 0 0 0 0 4.5656 0.5926 -1.1606 N 0 0 0 0 0 0 4.7484 -1.1056 -0.9774 S 0 0 0 0 0 0 3.4621 -1.7135 -1.3601 O 0 0 0 0 0 0 5.9769 -1.4705 -1.7007 O 0 0 0 0 0 0 4.9775 -1.2608 0.8232 C 0 0 0 0 0 0 4.0632 -2.1208 1.4700 C 0 0 0 0 0 0 4.0852 -2.3017 2.8680 C 0 0 0 0 0 0 5.0402 -1.6082 3.6401 C 0 0 0 0 0 0 5.9574 -0.7446 3.0115 C 0 0 0 0 0 0 5.9436 -0.5517 1.6103 C 0 0 0 0 0 0 7.1519 0.5451 0.9875 S 0 5 0 0 0 0 5.0974 -1.8015 5.3576 Cl 0 0 0 0 0 0 3.0852 -3.2337 3.5248 C 0 0 0 0 0 0 -5.5491 3.7749 0.1791 H 0 0 0 0 0 0 -4.6323 4.9406 1.1337 H 0 0 0 0 0 0 -5.0263 5.2981 -0.5533 H 0 0 0 0 0 0 -2.1721 5.2369 0.7736 H 0 0 0 0 0 0 -0.0689 4.1930 0.0405 H 0 0 0 0 0 0 -2.3080 1.2819 -2.2368 H 0 0 0 0 0 0 -4.4139 2.3346 -1.5078 H 0 0 0 0 0 0 -0.0177 1.4820 -2.3913 H 0 0 0 0 0 0 4.1277 1.4971 1.8942 H 0 0 0 0 0 0 4.9100 2.7241 0.8707 H 0 0 0 0 0 0 3.4830 3.1448 1.8290 H 0 0 0 0 0 0 5.2890 0.9326 -0.5281 H 0 0 0 0 0 0 3.3319 -2.6463 0.8756 H 0 0 0 0 0 0 6.6793 -0.2306 3.6314 H 0 0 0 0 0 0 2.4752 -2.6852 4.2427 H 0 0 0 0 0 0 2.4204 -3.6881 2.7902 H 0 0 0 0 0 0 3.6065 -4.0326 4.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M CHG 1 25 -1 M END > ZINC01645186 > -18.774 > 8.9718e-05 > 1 > ZINC01645186-1795 $$$$ ZINC01651575 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.8610 9.6308 -2.6823 C 0 0 0 0 0 0 2.2653 8.2406 -2.2115 C 0 0 0 0 0 0 3.4519 7.9261 -2.2202 O 0 0 0 0 0 0 1.2588 7.4373 -1.8256 N 0 0 0 0 0 0 1.3093 6.1020 -1.3387 C 0 0 0 0 0 0 2.4754 5.5028 -0.8051 C 0 0 0 0 0 0 2.4418 4.1787 -0.3264 C 0 0 0 0 0 0 1.2464 3.4309 -0.3634 C 0 0 0 0 0 0 0.0791 4.0337 -0.8847 C 0 0 0 0 0 0 0.1111 5.3579 -1.3636 C 0 0 0 0 0 0 1.2469 2.0498 0.1445 C 0 0 0 0 0 0 0.1958 1.3094 0.1250 N 0 0 0 0 0 0 0.3238 0.0509 0.6314 N 0 0 0 0 0 0 -0.6570 -0.8814 0.6997 C 0 0 0 0 0 0 -0.3300 -2.3822 1.3339 S 0 0 0 0 0 0 -1.8250 -0.4217 0.1768 N 0 0 0 0 0 0 -3.0802 -1.0717 0.0491 C 0 0 0 0 0 0 -3.7680 -0.9550 -1.1752 C 0 0 0 0 0 0 -5.0391 -1.5395 -1.3391 C 0 0 0 0 0 0 -5.6510 -2.2380 -0.2689 C 0 0 0 0 0 0 -4.9680 -2.3294 0.9595 C 0 0 0 0 0 0 -3.6972 -1.7468 1.1249 C 0 0 0 0 0 0 -6.8889 -2.8378 -0.3403 O 0 0 0 0 0 0 -7.5786 -2.8059 -1.5810 C 0 0 0 0 0 0 1.3265 10.1631 -1.8957 H 0 0 0 0 0 0 2.7448 10.2134 -2.9448 H 0 0 0 0 0 0 1.2238 9.5670 -3.5642 H 0 0 0 0 0 0 0.3361 7.8236 -1.9409 H 0 0 0 0 0 0 3.4096 6.0413 -0.7456 H 0 0 0 0 0 0 3.3479 3.7451 0.0720 H 0 0 0 0 0 0 -0.8512 3.4853 -0.9207 H 0 0 0 0 0 0 -0.7965 5.7919 -1.7570 H 0 0 0 0 0 0 2.1838 1.6606 0.5478 H 0 0 0 0 0 0 1.2342 -0.2060 0.9882 H 0 0 0 0 0 0 -1.7416 0.4832 -0.2622 H 0 0 0 0 0 0 -3.3192 -0.4261 -2.0028 H 0 0 0 0 0 0 -5.5246 -1.4365 -2.2968 H 0 0 0 0 0 0 -5.4255 -2.8529 1.7859 H 0 0 0 0 0 0 -3.2030 -1.8234 2.0823 H 0 0 0 0 0 0 -7.8108 -1.7833 -1.8813 H 0 0 0 0 0 0 -7.0039 -3.2938 -2.3695 H 0 0 0 0 0 0 -8.5223 -3.3421 -1.4815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01651575 > 2.83462 > 0.000133867 > 1 > ZINC01651575-1796 $$$$ ZINC01654549 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.0958 7.8536 -6.9327 C 0 0 0 0 0 0 -3.1028 7.4139 -6.0176 O 0 0 0 0 0 0 -3.4503 7.2831 -4.6920 C 0 0 0 0 0 0 -4.7429 7.5527 -4.1765 C 0 0 0 0 0 0 -5.0065 7.3901 -2.8038 C 0 0 0 0 0 0 -3.9788 6.9586 -1.9505 C 0 0 0 0 0 0 -2.6639 6.6782 -2.4310 C 0 0 0 0 0 0 -2.4341 6.8518 -3.8146 C 0 0 0 0 0 0 -1.8560 6.2644 -1.3158 C 0 0 0 0 0 0 -2.6784 6.2989 -0.2229 C 0 0 0 0 0 0 -3.9395 6.7129 -0.5966 N 0 0 0 0 0 0 -4.6702 6.8169 0.0947 H 0 0 0 0 0 0 -2.3594 5.8885 1.4728 S 0 0 0 0 0 0 -3.6229 6.0954 2.1962 O 0 0 0 0 0 0 -1.1113 6.5583 1.8651 O 0 0 0 0 0 0 -2.0382 4.1883 1.5105 N 0 0 0 0 0 0 -0.7929 3.6931 2.0883 C 0 0 0 0 0 0 -0.7888 2.1589 1.8900 C 0 0 1 0 0 0 -0.8286 1.6639 2.8614 H 0 0 0 0 0 0 -2.1075 1.9583 1.1856 C 0 0 0 0 0 0 -2.7643 3.1738 1.0134 C 0 0 0 0 0 0 -4.0305 3.2263 0.3961 C 0 0 0 0 0 0 -4.6191 2.0224 -0.0534 C 0 0 0 0 0 0 -3.9487 0.7905 0.1301 C 0 0 0 0 0 0 -2.6860 0.7484 0.7590 C 0 0 0 0 0 0 -5.8188 2.0432 -0.6522 N 0 0 0 0 0 0 0.4362 1.6709 1.0940 C 0 0 0 0 0 0 0.5651 -0.1083 1.0970 Cl 0 0 0 0 0 0 -4.9357 7.1588 -6.9735 H 0 0 0 0 0 0 -4.4607 8.8492 -6.6768 H 0 0 0 0 0 0 -3.6647 7.9078 -7.9322 H 0 0 0 0 0 0 -5.5473 7.8858 -4.8148 H 0 0 0 0 0 0 -5.9914 7.5976 -2.4146 H 0 0 0 0 0 0 -1.4527 6.6499 -4.2148 H 0 0 0 0 0 0 -0.8150 5.9805 -1.3339 H 0 0 0 0 0 0 -0.7540 3.9583 3.1459 H 0 0 0 0 0 0 0.0527 4.1768 1.5971 H 0 0 0 0 0 0 -4.5461 4.1658 0.2760 H 0 0 0 0 0 0 -4.3988 -0.1332 -0.2038 H 0 0 0 0 0 0 -2.1842 -0.1957 0.9080 H 0 0 0 0 0 0 -6.2782 2.9116 -0.8853 H 0 0 0 0 0 0 -6.2183 1.2078 -1.0553 H 0 0 0 0 0 0 1.3572 2.0479 1.5392 H 0 0 0 0 0 0 0.4030 2.0117 0.0585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01654549 > 18_R_27_17_20_19 > -9.52213 > 0.000107814 > 1 > 18_R_27_17_20_19 > 18_R_27_17_20_19 > ZINC01654549-1797 $$$$ ZINC01654698 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.0808 -2.5236 -8.2739 C 0 0 0 0 0 0 3.8943 -1.9595 -7.2555 O 0 0 0 0 0 0 3.3692 -1.8479 -5.9882 C 0 0 0 0 0 0 2.0563 -2.2541 -5.6311 C 0 0 0 0 0 0 1.6036 -2.1011 -4.3062 C 0 0 0 0 0 0 2.4728 -1.5434 -3.3581 C 0 0 0 0 0 0 3.7906 -1.1221 -3.6689 C 0 0 0 0 0 0 4.2162 -1.2891 -5.0059 C 0 0 0 0 0 0 4.3432 -0.6122 -2.4500 C 0 0 0 0 0 0 3.3544 -0.7565 -1.5067 C 0 0 0 0 0 0 2.2155 -1.3145 -2.0261 O 0 0 0 0 0 0 3.3839 -0.2845 0.2125 S 0 0 0 0 0 0 4.7960 -0.1261 0.5942 O 0 0 0 0 0 0 2.4737 -1.1715 0.9515 O 0 0 0 0 0 0 2.6873 1.3014 0.2784 N 0 0 0 0 0 0 3.5162 2.4562 0.6165 C 0 0 0 0 0 0 2.6562 3.7120 0.3380 C 0 0 1 0 0 0 3.0635 4.2676 -0.5079 H 0 0 0 0 0 0 1.3599 3.0841 -0.0944 C 0 0 0 0 0 0 1.4615 1.6968 -0.1009 C 0 0 0 0 0 0 0.3585 0.8984 -0.4647 C 0 0 0 0 0 0 -0.8465 1.5350 -0.8405 C 0 0 0 0 0 0 -0.9352 2.9474 -0.8481 C 0 0 0 0 0 0 0.1726 3.7374 -0.4718 C 0 0 0 0 0 0 -1.9110 0.7997 -1.1923 N 0 0 0 0 0 0 2.4998 4.6367 1.5548 C 0 0 0 0 0 0 4.0660 5.3705 1.9871 Cl 0 0 0 0 0 0 2.1817 -1.9289 -8.4407 H 0 0 0 0 0 0 3.6394 -2.5450 -9.2094 H 0 0 0 0 0 0 2.7980 -3.5498 -8.0355 H 0 0 0 0 0 0 1.3803 -2.6844 -6.3548 H 0 0 0 0 0 0 0.6093 -2.4029 -4.0160 H 0 0 0 0 0 0 5.2117 -0.9839 -5.2887 H 0 0 0 0 0 0 5.3261 -0.2007 -2.2824 H 0 0 0 0 0 0 3.8161 2.3819 1.6628 H 0 0 0 0 0 0 4.4265 2.4613 0.0153 H 0 0 0 0 0 0 0.4317 -0.1790 -0.4506 H 0 0 0 0 0 0 -1.8533 3.4354 -1.1419 H 0 0 0 0 0 0 0.1050 4.8150 -0.4788 H 0 0 0 0 0 0 -1.9151 -0.1977 -1.0303 H 0 0 0 0 0 0 -2.8192 1.2270 -1.3025 H 0 0 0 0 0 0 1.8049 5.4502 1.3469 H 0 0 0 0 0 0 2.1277 4.0930 2.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01654698 > 17_R_26_16_19_18 > 7.42618 > 0.000114814 > 1 > 17_R_26_16_19_18 > 17_R_26_16_19_18 > ZINC01654698-1798 $$$$ ZINC01654937 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.8101 -4.3780 1.0910 C 0 0 0 0 0 0 -5.5088 -2.8899 0.9780 C 0 0 0 0 0 0 -4.4933 -2.4424 1.5026 O 0 0 0 0 0 0 -6.4154 -2.1584 0.3074 N 0 0 0 0 0 0 -6.4143 -0.7634 0.0297 C 0 0 0 0 0 0 -7.6501 -0.1685 -0.2973 C 0 0 0 0 0 0 -7.7199 1.2031 -0.6007 C 0 0 0 0 0 0 -6.5542 1.9912 -0.5896 C 0 0 0 0 0 0 -5.3019 1.4126 -0.2802 C 0 0 0 0 0 0 -5.2445 0.0350 0.0247 C 0 0 0 0 0 0 -4.0491 2.1901 -0.2593 C 0 0 0 0 0 0 -3.9221 3.5136 -0.4877 C 0 0 0 0 0 0 -2.6068 4.1487 -0.4442 C 0 0 0 0 0 0 -1.5611 3.4996 -0.4803 O 0 0 0 0 0 0 -2.6291 5.5092 -0.3615 N 0 0 0 0 0 0 -3.8260 6.3170 -0.0661 C 0 0 0 0 0 0 -3.3235 7.7394 0.2815 C 0 0 2 0 0 0 -3.8385 8.4848 -0.3262 H 0 0 0 0 0 0 -1.8723 7.6797 -0.1239 C 0 0 0 0 0 0 -1.5043 6.3759 -0.4475 C 0 0 0 0 0 0 -0.1790 6.0841 -0.8355 C 0 0 0 0 0 0 0.7710 7.1262 -0.8904 C 0 0 0 0 0 0 0.3886 8.4645 -0.5887 C 0 0 0 0 0 0 -0.9537 8.7500 -0.2090 C 0 0 0 0 0 0 -1.3433 10.0819 0.0601 C 0 0 0 0 0 0 -0.4068 11.1282 -0.0245 C 0 0 0 0 0 0 0.9236 10.8522 -0.3856 C 0 0 0 0 0 0 1.3173 9.5307 -0.6690 C 0 0 0 0 0 0 2.0303 6.8143 -1.2423 N 0 0 0 0 0 0 -3.4940 8.0611 1.7786 C 0 0 0 0 0 0 -5.2222 8.1992 2.1959 Cl 0 0 0 0 0 0 -5.9028 -4.8276 0.1025 H 0 0 0 0 0 0 -5.0045 -4.8878 1.6206 H 0 0 0 0 0 0 -6.7351 -4.5410 1.6438 H 0 0 0 0 0 0 -7.2321 -2.6613 0.0020 H 0 0 0 0 0 0 -8.5571 -0.7551 -0.3106 H 0 0 0 0 0 0 -8.6714 1.6535 -0.8430 H 0 0 0 0 0 0 -6.6444 3.0392 -0.8280 H 0 0 0 0 0 0 -4.2823 -0.4015 0.2481 H 0 0 0 0 0 0 -3.1564 1.6188 -0.0367 H 0 0 0 0 0 0 -4.7986 4.0935 -0.7171 H 0 0 0 0 0 0 -4.4490 6.3592 -0.9605 H 0 0 0 0 0 0 -4.4224 5.8888 0.7414 H 0 0 0 0 0 0 0.1177 5.0803 -1.0990 H 0 0 0 0 0 0 -2.3621 10.3222 0.3218 H 0 0 0 0 0 0 -0.7106 12.1443 0.1817 H 0 0 0 0 0 0 1.6425 11.6557 -0.4557 H 0 0 0 0 0 0 2.3399 9.3502 -0.9610 H 0 0 0 0 0 0 2.7702 7.4700 -1.0452 H 0 0 0 0 0 0 2.3084 5.8437 -1.2530 H 0 0 0 0 0 0 -3.0542 7.2846 2.4059 H 0 0 0 0 0 0 -3.0202 9.0028 2.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01654937 > 17_S_30_16_19_18 > 39.2266 > 4.98407e-05 > 1 > 17_S_30_16_19_18 > 17_S_30_16_19_18 > ZINC01654937-1799 $$$$ ZINC01658527 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.6611 3.1677 0.4753 C 0 0 0 0 0 0 -2.4901 3.8596 0.0707 O 0 0 0 0 0 0 -1.2794 3.2013 0.1402 C 0 0 0 0 0 0 -1.1339 1.8750 0.6124 C 0 0 0 0 0 0 0.1327 1.2659 0.6563 C 0 0 0 0 0 0 1.2880 1.9582 0.2365 C 0 0 0 0 0 0 1.1341 3.2794 -0.2370 C 0 0 0 0 0 0 -0.1352 3.9085 -0.2913 C 0 0 0 0 0 0 -0.3298 5.1972 -0.7459 O 0 0 0 0 0 0 0.7839 5.9041 -1.2701 C 0 0 0 0 0 0 2.6237 1.3246 0.2841 C 0 0 0 0 0 0 3.1285 0.4337 1.1905 C 0 0 0 0 0 0 2.4967 -0.0869 2.3053 N 0 0 0 0 0 0 3.2014 -0.9236 3.0213 C 0 0 0 0 0 0 4.5282 -1.2520 2.6780 N 0 0 0 0 0 0 5.0463 -1.8774 3.2721 H 0 0 0 0 0 0 5.1958 -0.7701 1.6021 C 0 0 0 0 0 0 6.7633 -1.2271 1.2841 S 0 0 0 0 0 0 4.4194 0.1407 0.8131 N 0 0 0 0 0 0 4.7877 0.8041 -0.3103 N 0 0 0 0 0 0 3.7149 1.5115 -0.6182 C 0 0 0 0 0 0 3.7962 2.2936 -1.7234 O 0 0 0 0 0 0 2.5956 -1.5336 4.2473 C 0 0 0 0 0 0 3.0926 -2.7552 4.7606 C 0 0 0 0 0 0 2.5198 -3.3272 5.9139 C 0 0 0 0 0 0 1.4464 -2.6868 6.5613 C 0 0 0 0 0 0 0.9416 -1.4749 6.0539 C 0 0 0 0 0 0 1.5116 -0.9010 4.9006 C 0 0 0 0 0 0 -3.8299 2.2791 -0.1344 H 0 0 0 0 0 0 -3.6126 2.8833 1.5272 H 0 0 0 0 0 0 -4.5244 3.8211 0.3505 H 0 0 0 0 0 0 -1.9818 1.2984 0.9461 H 0 0 0 0 0 0 0.2083 0.2495 1.0123 H 0 0 0 0 0 0 2.0196 3.8056 -0.5561 H 0 0 0 0 0 0 0.4539 6.8800 -1.6260 H 0 0 0 0 0 0 1.5441 6.0723 -0.5063 H 0 0 0 0 0 0 1.2291 5.3783 -2.1160 H 0 0 0 0 0 0 4.6409 2.1649 -2.1259 H 0 0 0 0 0 0 3.9051 -3.2766 4.2763 H 0 0 0 0 0 0 2.9008 -4.2615 6.3017 H 0 0 0 0 0 0 1.0072 -3.1269 7.4455 H 0 0 0 0 0 0 0.1156 -0.9843 6.5491 H 0 0 0 0 0 0 1.1115 0.0312 4.5256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01658527 > -0.163513 > 9.90207e-05 > 1 > ZINC01658527-1800 $$$$ ZINC01659148 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9561 7.9605 3.3108 C 0 0 0 0 0 0 2.3822 6.5491 2.8900 C 0 0 0 0 0 0 2.1772 6.3662 1.4980 O 0 0 0 0 0 0 3.1790 6.5543 0.6245 C 0 0 0 0 0 0 4.3018 6.9785 0.8956 O 0 0 0 0 0 0 2.7813 6.2079 -0.8068 C 0 0 0 0 0 0 2.4643 4.8134 -1.0463 N 0 0 0 0 0 0 1.3360 4.1021 -0.6858 C 0 0 0 0 0 0 0.1380 4.3842 -0.0099 C 0 0 0 0 0 0 -0.7858 3.3405 0.2148 C 0 0 0 0 0 0 -0.5008 2.0453 -0.2750 C 0 0 0 0 0 0 0.7020 1.7834 -0.9665 C 0 0 0 0 0 0 1.6415 2.8156 -1.1758 C 0 0 0 0 0 0 2.8775 2.8287 -1.7984 N 0 0 0 0 0 0 3.3624 4.0313 -1.7070 N 0 0 0 0 0 0 -1.9502 3.5597 0.8555 N 0 0 0 0 0 0 -2.4242 4.5331 1.6736 C 0 0 0 0 0 0 -3.7306 5.0601 1.4848 C 0 0 0 0 0 0 -4.1891 6.0495 2.2977 N 0 3 0 0 0 0 -3.4044 6.5567 3.2867 C 0 0 0 0 0 0 -3.8726 7.5985 4.1217 C 0 0 0 0 0 0 -3.0517 8.1220 5.1391 C 0 0 0 0 0 0 -1.7586 7.6039 5.3338 C 0 0 0 0 0 0 -1.2867 6.5624 4.5157 C 0 0 0 0 0 0 -2.0983 6.0340 3.4838 C 0 0 0 0 0 0 -1.6416 5.0320 2.6815 N 0 3 0 0 0 0 -0.4887 4.5529 2.9057 O 0 5 0 0 0 0 -0.7493 8.2502 6.5725 Cl 0 0 0 0 0 0 -5.3594 6.5038 2.1267 O 0 5 0 0 0 0 -4.6632 4.5678 0.3812 C 0 0 0 0 0 0 0.9141 8.1477 3.0529 H 0 0 0 0 0 0 2.0636 8.0908 4.3877 H 0 0 0 0 0 0 2.5684 8.7175 2.8203 H 0 0 0 0 0 0 1.7803 5.8106 3.4195 H 0 0 0 0 0 0 3.4199 6.3584 3.1688 H 0 0 0 0 0 0 3.5902 6.5030 -1.4755 H 0 0 0 0 0 0 1.9120 6.8048 -1.0797 H 0 0 0 0 0 0 -0.0440 5.3811 0.3610 H 0 0 0 0 0 0 -1.1931 1.2322 -0.1163 H 0 0 0 0 0 0 0.9157 0.7895 -1.3292 H 0 0 0 0 0 0 -2.6442 2.8629 0.6456 H 0 0 0 0 0 0 -4.8655 8.0007 3.9780 H 0 0 0 0 0 0 -3.4146 8.9212 5.7698 H 0 0 0 0 0 0 -0.2934 6.1710 4.6795 H 0 0 0 0 0 0 -5.4774 3.9900 0.8178 H 0 0 0 0 0 0 -5.0998 5.4154 -0.1478 H 0 0 0 0 0 0 -4.1610 3.9525 -0.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 4 19 1 26 1 27 -1 29 -1 M END > ZINC01659148 > 4.19294 > 7.81532e-05 > 1 > ZINC01659148-1801 $$$$ ZINC01659726 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.8527 9.6572 2.0779 C 0 0 0 0 0 0 0.4089 8.2082 1.8572 C 0 0 0 0 0 0 0.9571 7.7320 0.6451 O 0 0 0 0 0 0 0.6294 6.2137 0.1709 P 0 0 0 0 0 0 -0.2971 5.4637 1.0647 O 0 0 0 0 0 0 2.2856 5.4560 -0.0932 C 0 0 0 0 0 0 2.4918 4.4195 -0.9394 C 0 0 0 0 0 0 3.7569 3.9345 -1.1867 O 0 0 0 0 0 0 4.8663 4.5513 -0.6668 C 0 0 0 0 0 0 4.7730 5.6048 0.1726 C 0 0 0 0 0 0 3.4348 6.1854 0.5956 C 0 0 2 0 0 0 3.4145 7.2033 0.2039 H 0 0 0 0 0 0 3.3096 6.2722 2.1143 C 0 0 0 0 0 0 2.7967 5.1879 2.8616 C 0 0 0 0 0 0 2.6767 5.2849 4.2614 C 0 0 0 0 0 0 3.0772 6.4596 4.9248 C 0 0 0 0 0 0 3.6018 7.5374 4.1876 C 0 0 0 0 0 0 3.7194 7.4440 2.7874 C 0 0 0 0 0 0 2.9251 6.5789 6.6383 Cl 0 0 0 0 0 0 5.9379 6.2525 0.6881 C 0 0 0 0 0 0 6.8952 6.7811 1.0711 N 0 0 0 0 0 0 6.0366 3.9619 -1.1055 N 0 0 0 0 0 0 1.4203 3.6614 -1.5992 C 0 0 0 0 0 0 0.4435 2.9806 -0.8417 C 0 0 0 0 0 0 -0.5668 2.2470 -1.4939 C 0 0 0 0 0 0 -0.5964 2.1848 -2.9010 C 0 0 0 0 0 0 0.3889 2.8501 -3.6569 C 0 0 0 0 0 0 1.4003 3.5839 -3.0063 C 0 0 0 0 0 0 0.0954 6.4703 -1.3401 O 0 0 0 0 0 0 -1.2264 6.1118 -1.6832 C 0 0 0 0 0 0 -1.4313 6.3299 -3.1846 C 0 0 0 0 0 0 0.4456 10.0513 3.0092 H 0 0 0 0 0 0 1.9386 9.7314 2.1300 H 0 0 0 0 0 0 0.5117 10.2977 1.2645 H 0 0 0 0 0 0 -0.6795 8.1452 1.8123 H 0 0 0 0 0 0 0.7316 7.5749 2.6849 H 0 0 0 0 0 0 2.4842 4.2773 2.3699 H 0 0 0 0 0 0 2.2758 4.4575 4.8285 H 0 0 0 0 0 0 3.9148 8.4360 4.6987 H 0 0 0 0 0 0 4.1248 8.2800 2.2349 H 0 0 0 0 0 0 6.0120 3.1429 -1.6981 H 0 0 0 0 0 0 6.9558 4.2443 -0.7897 H 0 0 0 0 0 0 0.4613 3.0212 0.2386 H 0 0 0 0 0 0 -1.3179 1.7321 -0.9123 H 0 0 0 0 0 0 -1.3713 1.6207 -3.4001 H 0 0 0 0 0 0 0.3708 2.7960 -4.7357 H 0 0 0 0 0 0 2.1577 4.0917 -3.5860 H 0 0 0 0 0 0 -1.4118 5.0694 -1.4224 H 0 0 0 0 0 0 -1.9259 6.7171 -1.1052 H 0 0 0 0 0 0 -0.7399 5.7178 -3.7637 H 0 0 0 0 0 0 -2.4451 6.0627 -3.4829 H 0 0 0 0 0 0 -1.2640 7.3726 -3.4546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 3 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01659726 > 11_S_6_10_13_12 > 17.1837 > 8.97115e-05 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC01659726-1802 $$$$ ZINC01665614 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3482 7.8512 0.2853 C 0 0 0 0 0 0 1.2443 6.3433 0.4099 C 0 0 0 0 0 0 2.2840 5.5610 0.9543 C 0 0 0 0 0 0 2.1328 4.1628 1.0484 C 0 0 0 0 0 0 0.9278 3.5702 0.5826 C 0 0 0 0 0 0 0.7076 2.1733 0.6375 C 0 0 0 0 0 0 -0.5066 1.6121 0.1823 C 0 0 0 0 0 0 -1.5025 2.4619 -0.3611 C 0 0 0 0 0 0 -1.2931 3.8536 -0.4285 C 0 0 0 0 0 0 -0.0871 4.4074 0.0435 C 0 0 0 0 0 0 -0.6574 0.1994 0.2621 N 0 0 0 0 0 0 -1.7979 -0.5086 0.3326 C 0 0 0 0 0 0 -2.9155 0.0018 0.3388 O 0 0 0 0 0 0 -1.5348 -1.9297 0.4120 C 0 0 0 0 0 0 -2.5527 -2.8004 0.5664 C 0 0 0 0 0 0 -2.2996 -4.2506 0.6555 C 0 0 0 0 0 0 -1.1528 -4.6721 0.8153 O 0 0 0 0 0 0 -3.4637 -5.1871 0.5744 C 0 0 0 0 0 0 -4.7342 -4.7927 0.0827 C 0 0 0 0 0 0 -5.8013 -5.7126 0.0364 C 0 0 0 0 0 0 -5.6165 -7.0351 0.4778 C 0 0 0 0 0 0 -4.3610 -7.4407 0.9637 C 0 0 0 0 0 0 -3.2927 -6.5231 1.0102 C 0 0 0 0 0 0 -7.0604 -8.2708 0.4135 Br 0 0 0 0 0 0 3.1361 3.4365 1.5759 N 0 0 0 0 0 0 1.2598 8.1612 -0.7569 H 0 0 0 0 0 0 0.5617 8.3426 0.8598 H 0 0 0 0 0 0 2.3070 8.2140 0.6585 H 0 0 0 0 0 0 3.1915 6.0404 1.2979 H 0 0 0 0 0 0 1.4721 1.5301 1.0431 H 0 0 0 0 0 0 -2.4347 2.0638 -0.7412 H 0 0 0 0 0 0 -2.0814 4.4638 -0.8466 H 0 0 0 0 0 0 0.1859 -0.3480 0.3361 H 0 0 0 0 0 0 -0.5217 -2.3031 0.3473 H 0 0 0 0 0 0 -3.5689 -2.4430 0.6364 H 0 0 0 0 0 0 -4.9168 -3.7948 -0.2850 H 0 0 0 0 0 0 -6.7663 -5.4086 -0.3426 H 0 0 0 0 0 0 -4.2194 -8.4576 1.3001 H 0 0 0 0 0 0 -2.3349 -6.8548 1.3877 H 0 0 0 0 0 0 3.0574 2.4483 1.7668 H 0 0 0 0 0 0 3.9774 3.8659 1.9397 H 0 0 0 0 0 0 0.1129 5.7413 -0.0181 N 0 3 0 0 0 0 -0.6280 6.3251 -0.4078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 42 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01665614 > 22.7871 > 5.31923e-05 > 1 > ZINC01665614-1803 $$$$ ZINC01736686 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.1955 -4.0523 0.4410 C 0 0 0 0 0 0 -2.2547 -2.5462 0.3304 C 0 0 0 0 0 0 -1.1121 -1.8885 0.4890 N 0 0 0 0 0 0 -1.1410 -0.5452 0.3930 C 0 0 0 0 0 0 -2.3523 0.1165 0.1226 C 0 0 0 0 0 0 -3.4894 -0.6850 -0.0299 C 0 0 0 0 0 0 -3.4420 -2.0127 0.0745 N 0 0 0 0 0 0 -4.7001 -0.1803 -0.2913 N 0 0 0 0 0 0 -5.0649 1.2169 -0.4592 C 0 0 0 0 0 0 -6.5632 1.3898 -0.7486 C 0 0 0 0 0 0 -6.9580 2.8620 -0.9269 C 0 0 0 0 0 0 -8.3433 2.9461 -1.1896 O 0 0 0 0 0 0 0.1520 0.1528 0.5823 C 0 0 0 0 0 0 1.3848 -0.4826 0.3130 C 0 0 0 0 0 0 2.6087 0.2034 0.4911 C 0 0 0 0 0 0 2.5297 1.5363 0.9418 C 0 0 0 0 0 0 1.3727 2.1720 1.2062 N 0 0 0 0 0 0 0.2237 1.4873 1.0317 C 0 0 0 0 0 0 3.9000 -0.4291 0.2124 C 0 0 0 0 0 0 5.0704 0.1796 -0.1798 C 0 0 0 0 0 0 6.1471 -0.7711 -0.3523 C 0 0 0 0 0 0 7.4939 -0.5867 -0.7430 C 0 0 0 0 0 0 8.3924 -1.6665 -0.8499 C 0 0 0 0 0 0 7.9588 -2.9731 -0.5646 C 0 0 0 0 0 0 6.6267 -3.1965 -0.1731 C 0 0 0 0 0 0 5.7362 -2.1116 -0.0693 C 0 0 0 0 0 0 4.0441 -2.1583 0.3975 S 0 0 0 0 0 0 -2.0979 -4.4935 -0.5501 H 0 0 0 0 0 0 -1.3437 -4.3650 1.0451 H 0 0 0 0 0 0 -3.1027 -4.4390 0.9050 H 0 0 0 0 0 0 -2.4064 1.1878 0.0248 H 0 0 0 0 0 0 -5.4247 -0.8774 -0.3756 H 0 0 0 0 0 0 -4.7946 1.7618 0.4465 H 0 0 0 0 0 0 -4.4763 1.6379 -1.2757 H 0 0 0 0 0 0 -6.8296 0.8355 -1.6499 H 0 0 0 0 0 0 -7.1469 0.9582 0.0660 H 0 0 0 0 0 0 -6.7246 3.4332 -0.0271 H 0 0 0 0 0 0 -6.4047 3.3099 -1.7538 H 0 0 0 0 0 0 -8.5855 3.8543 -1.2982 H 0 0 0 0 0 0 1.3836 -1.5013 -0.0454 H 0 0 0 0 0 0 3.4264 2.1175 1.0994 H 0 0 0 0 0 0 -0.6757 2.0370 1.2659 H 0 0 0 0 0 0 5.1966 1.2368 -0.3529 H 0 0 0 0 0 0 7.8412 0.4104 -0.9650 H 0 0 0 0 0 0 9.4159 -1.4914 -1.1511 H 0 0 0 0 0 0 8.6479 -3.8028 -0.6461 H 0 0 0 0 0 0 6.2805 -4.1950 0.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC01736686 > -105.701 > 0.000106748 > 1 > ZINC01736686-1804 $$$$ ZINC01737968 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0006 1.0791 0.0061 C 0 0 0 0 0 0 1.2316 1.7586 0.0764 C 0 0 0 0 0 0 1.2598 3.1649 0.1021 C 0 0 0 0 0 0 0.0553 3.8911 0.0565 C 0 0 0 0 0 0 -1.1781 3.2129 -0.0133 C 0 0 0 0 0 0 -1.2184 1.7989 -0.0375 C 0 0 0 0 0 0 -2.4612 1.1125 -0.1062 N 0 0 0 0 0 0 -3.7340 1.6121 0.1145 C 0 0 0 0 0 0 -4.6059 0.5788 -0.0661 C 0 0 0 0 0 0 -3.7909 -0.5368 -0.3934 C 0 0 0 0 0 0 -2.5068 -0.2108 -0.4135 N 0 0 0 0 0 0 -6.0727 0.6197 0.0579 C 0 0 0 0 0 0 -6.8844 -0.5171 -0.1234 C 0 0 0 0 0 0 -8.2799 -0.3917 0.0116 C 0 0 0 0 0 0 -8.8285 0.8697 0.3091 C 0 0 0 0 0 0 -7.9334 1.9409 0.4953 C 0 0 0 0 0 0 -6.5957 1.8275 0.3617 N 0 0 0 0 0 0 -10.3089 1.0286 0.4831 C 0 0 0 0 0 0 -10.9921 0.1039 0.9164 O 0 0 0 0 0 0 -10.8400 2.1899 0.0788 N 0 0 0 0 0 0 -12.2651 2.4868 0.1495 C 0 0 0 0 0 0 -12.5590 3.9088 -0.3505 C 0 0 0 0 0 0 -14.0520 4.2564 -0.2889 C 0 0 0 0 0 0 -14.2351 5.5734 -0.7633 O 0 0 0 0 0 0 2.7670 3.9980 0.1879 Cl 0 0 0 0 0 0 -0.0053 -0.0013 -0.0119 H 0 0 0 0 0 0 2.1554 1.2002 0.1101 H 0 0 0 0 0 0 0.0801 4.9708 0.0728 H 0 0 0 0 0 0 -2.0853 3.7952 -0.0569 H 0 0 0 0 0 0 -3.9322 2.6381 0.3826 H 0 0 0 0 0 0 -4.0808 -1.5540 -0.6122 H 0 0 0 0 0 0 -6.4555 -1.4797 -0.3576 H 0 0 0 0 0 0 -8.9186 -1.2541 -0.1170 H 0 0 0 0 0 0 -8.2930 2.9266 0.7526 H 0 0 0 0 0 0 -10.2359 2.8887 -0.3238 H 0 0 0 0 0 0 -12.8130 1.7556 -0.4480 H 0 0 0 0 0 0 -12.6053 2.3723 1.1807 H 0 0 0 0 0 0 -11.9988 4.6305 0.2461 H 0 0 0 0 0 0 -12.2088 4.0161 -1.3784 H 0 0 0 0 0 0 -14.6347 3.5654 -0.9002 H 0 0 0 0 0 0 -14.4232 4.1838 0.7347 H 0 0 0 0 0 0 -15.1553 5.7929 -0.7271 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01737968 > -22.7514 > 5.52599e-05 > 1 > ZINC01737968-1805 $$$$ ZINC01738040 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0019 9.0491 0.6151 C 0 0 0 0 0 0 -0.2522 7.8805 0.8523 C 0 0 0 0 0 0 -0.5997 6.6594 0.2257 C 0 0 0 0 0 0 -1.7131 6.6333 -0.6523 C 0 0 0 0 0 0 -2.4596 7.8046 -0.8856 C 0 0 0 0 0 0 -2.1066 9.0101 -0.2537 C 0 0 0 0 0 0 -2.8281 10.1318 -0.4821 F 0 0 0 0 0 0 -2.0768 5.4966 -1.2937 F 0 0 0 0 0 0 0.1706 5.4921 0.4851 N 0 0 0 0 0 0 -0.2102 4.1627 0.3998 C 0 0 0 0 0 0 0.8715 3.4133 0.7600 C 0 0 0 0 0 0 1.8888 4.3562 1.0623 C 0 0 0 0 0 0 1.4609 5.6003 0.9038 N 0 0 0 0 0 0 0.9571 1.9443 0.8238 C 0 0 0 0 0 0 2.1371 1.2652 1.1855 C 0 0 0 0 0 0 2.1349 -0.1421 1.2199 C 0 0 0 0 0 0 0.9581 -0.8340 0.8780 C 0 0 0 0 0 0 -0.1770 -0.0659 0.5539 C 0 0 0 0 0 0 -0.1785 1.2823 0.5145 N 0 0 0 0 0 0 0.9190 -2.3316 0.9290 C 0 0 0 0 0 0 1.6127 -2.9500 1.7328 O 0 0 0 0 0 0 0.1529 -2.9439 0.0166 N 0 0 0 0 0 0 0.0341 -4.3926 -0.0875 C 0 0 0 0 0 0 -0.9420 -4.7887 -1.2050 C 0 0 0 0 0 0 -1.0922 -6.3094 -1.3417 C 0 0 0 0 0 0 -2.0014 -6.5879 -2.3853 O 0 0 0 0 0 0 -0.7309 9.9766 1.0981 H 0 0 0 0 0 0 0.5935 7.9242 1.5233 H 0 0 0 0 0 0 -3.3049 7.7783 -1.5562 H 0 0 0 0 0 0 -1.1982 3.8434 0.1045 H 0 0 0 0 0 0 2.9033 4.1847 1.3909 H 0 0 0 0 0 0 3.0379 1.8034 1.4387 H 0 0 0 0 0 0 3.0290 -0.6808 1.5006 H 0 0 0 0 0 0 -1.1170 -0.5393 0.3099 H 0 0 0 0 0 0 -0.3476 -2.3836 -0.6550 H 0 0 0 0 0 0 1.0204 -4.8197 -0.2789 H 0 0 0 0 0 0 -0.3053 -4.7948 0.8691 H 0 0 0 0 0 0 -1.9212 -4.3485 -1.0099 H 0 0 0 0 0 0 -0.5991 -4.3762 -2.1552 H 0 0 0 0 0 0 -0.1301 -6.7737 -1.5643 H 0 0 0 0 0 0 -1.4612 -6.7458 -0.4121 H 0 0 0 0 0 0 -2.0980 -7.5256 -2.4730 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01738040 > -21.0583 > 0.000188085 > 1 > ZINC01738040-1806 $$$$ ZINC01738116 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0012 1.0787 0.0046 C 0 0 0 0 0 0 1.2311 1.7579 0.0748 C 0 0 0 0 0 0 1.2594 3.1640 0.1009 C 0 0 0 0 0 0 0.0554 3.8907 0.0558 C 0 0 0 0 0 0 -1.1783 3.2129 -0.0139 C 0 0 0 0 0 0 -1.2189 1.7989 -0.0386 C 0 0 0 0 0 0 -2.4618 1.1128 -0.1073 N 0 0 0 0 0 0 -3.7346 1.6124 0.1133 C 0 0 0 0 0 0 -4.6065 0.5792 -0.0676 C 0 0 0 0 0 0 -3.7916 -0.5364 -0.3948 C 0 0 0 0 0 0 -2.5074 -0.2104 -0.4147 N 0 0 0 0 0 0 -6.0733 0.6201 0.0563 C 0 0 0 0 0 0 -6.8850 -0.5166 -0.1250 C 0 0 0 0 0 0 -8.2805 -0.3910 0.0100 C 0 0 0 0 0 0 -8.8291 0.8705 0.3074 C 0 0 0 0 0 0 -7.9339 1.9415 0.4936 C 0 0 0 0 0 0 -6.5962 1.8280 0.3601 N 0 0 0 0 0 0 -10.3095 1.0294 0.4815 C 0 0 0 0 0 0 -10.9927 0.1049 0.9149 O 0 0 0 0 0 0 -10.8405 2.1908 0.0770 N 0 0 0 0 0 0 -12.2655 2.4877 0.1478 C 0 0 0 0 0 0 -12.5593 3.9097 -0.3523 C 0 0 0 0 0 0 -14.0523 4.2575 -0.2907 C 0 0 0 0 0 0 -14.2353 5.5745 -0.7652 O 0 0 0 0 0 0 2.9219 4.0826 0.1954 Br 0 0 0 0 0 0 -0.0061 -0.0017 -0.0137 H 0 0 0 0 0 0 2.1554 1.2004 0.1082 H 0 0 0 0 0 0 0.0818 4.9702 0.0724 H 0 0 0 0 0 0 -2.0853 3.7955 -0.0572 H 0 0 0 0 0 0 -3.9329 2.6384 0.3814 H 0 0 0 0 0 0 -4.0814 -1.5536 -0.6138 H 0 0 0 0 0 0 -6.4563 -1.4792 -0.3591 H 0 0 0 0 0 0 -8.9194 -1.2533 -0.1186 H 0 0 0 0 0 0 -8.2933 2.9273 0.7509 H 0 0 0 0 0 0 -10.2364 2.8895 -0.3257 H 0 0 0 0 0 0 -12.8135 1.7566 -0.4497 H 0 0 0 0 0 0 -12.6057 2.3733 1.1789 H 0 0 0 0 0 0 -11.9990 4.6314 0.2442 H 0 0 0 0 0 0 -12.2092 4.0170 -1.3802 H 0 0 0 0 0 0 -14.6351 3.5665 -0.9020 H 0 0 0 0 0 0 -14.4235 4.1850 0.7329 H 0 0 0 0 0 0 -15.1554 5.7941 -0.7290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01738116 > -22.9472 > 6.98558e-05 > 1 > ZINC01738116-1807 $$$$ ZINC01749324 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.7199 1.0362 -0.3905 C 0 0 0 0 0 0 -3.7656 1.9018 0.4066 C 0 0 0 0 0 0 -3.3238 1.4833 1.6772 C 0 0 0 0 0 0 -2.4434 2.2942 2.4165 C 0 0 0 0 0 0 -2.0010 3.5217 1.8878 C 0 0 0 0 0 0 -2.4289 3.9495 0.6126 C 0 0 0 0 0 0 -3.3242 3.1329 -0.1211 C 0 0 0 0 0 0 -1.9563 5.2126 0.1613 N 0 0 0 0 0 0 -1.9818 5.7457 -1.0758 C 0 0 0 0 0 0 -2.3640 5.1528 -2.0816 O 0 0 0 0 0 0 -1.4534 7.1757 -1.2106 C 0 0 0 0 0 0 -2.5585 8.1851 -1.0492 C 0 0 0 0 0 0 -3.0033 8.9452 -1.9818 N 0 0 0 0 0 0 -3.9789 9.7318 -1.5434 N 0 0 0 0 0 0 -4.4236 10.3812 -2.1781 H 0 0 0 0 0 0 -4.3890 9.6438 -0.2260 C 0 0 0 0 0 0 -5.3473 10.3822 0.2408 N 0 0 0 0 0 0 -5.7753 10.2063 1.5490 C 0 0 0 0 0 0 -5.9264 11.1446 2.3280 O 0 0 0 0 0 0 -6.1587 8.9472 1.8517 N 0 0 0 0 0 0 -6.4770 8.3868 3.1167 C 0 0 0 0 0 0 -7.1899 7.1692 3.1234 C 0 0 0 0 0 0 -7.5167 6.5408 4.3407 C 0 0 0 0 0 0 -7.1251 7.1210 5.5606 C 0 0 0 0 0 0 -6.4031 8.3280 5.5635 C 0 0 0 0 0 0 -6.0741 8.9590 4.3479 C 0 0 0 0 0 0 -7.4370 6.5152 6.7296 F 0 0 0 0 0 0 -3.3200 8.3929 0.5415 S 0 0 0 0 0 0 -5.7502 1.3361 -0.1984 H 0 0 0 0 0 0 -4.5279 1.1320 -1.4598 H 0 0 0 0 0 0 -4.6116 -0.0154 -0.1236 H 0 0 0 0 0 0 -3.6596 0.5426 2.0901 H 0 0 0 0 0 0 -2.1073 1.9733 3.3918 H 0 0 0 0 0 0 -1.3257 4.1274 2.4739 H 0 0 0 0 0 0 -3.6921 3.4353 -1.0900 H 0 0 0 0 0 0 -1.5302 5.7840 0.8722 H 0 0 0 0 0 0 -0.6667 7.3595 -0.4793 H 0 0 0 0 0 0 -0.9919 7.2831 -2.1931 H 0 0 0 0 0 0 -6.2117 8.3153 1.0685 H 0 0 0 0 0 0 -7.4980 6.7096 2.1957 H 0 0 0 0 0 0 -8.0676 5.6122 4.3428 H 0 0 0 0 0 0 -6.0990 8.7669 6.5018 H 0 0 0 0 0 0 -5.5049 9.8753 4.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01749324 > -0.0612809 > 0.000115083 > 1 > ZINC01749324-1808 $$$$ ZINC01755042 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.6273 1.4585 -8.0376 C 0 0 0 0 0 0 -6.1711 1.8661 -8.3280 C 0 0 0 0 0 0 -5.2889 1.6660 -7.0937 C 0 0 0 0 0 0 -4.4795 2.6255 -6.5734 C 0 0 0 0 0 0 -3.7344 2.1961 -5.3459 C 0 0 0 0 0 0 -2.9418 2.9613 -4.7022 N 0 0 0 0 0 0 -2.2743 2.5170 -3.5636 C 0 0 0 0 0 0 -0.9954 1.9287 -3.6771 C 0 0 0 0 0 0 -0.3112 1.4948 -2.5244 C 0 0 0 0 0 0 -0.9054 1.6618 -1.2590 C 0 0 0 0 0 0 -2.1750 2.2574 -1.1343 C 0 0 0 0 0 0 -2.8568 2.6904 -2.2888 C 0 0 0 0 0 0 -0.0287 1.1300 0.2084 S 0 0 0 0 0 0 -0.9999 0.9017 1.2863 O 0 0 0 0 0 0 0.9571 0.1092 -0.1700 O 0 0 0 0 0 0 0.8492 2.5261 0.6283 N 0 0 0 0 0 0 -4.0543 0.5009 -4.8365 S 0 0 0 0 0 0 -5.3572 0.0935 -6.2827 S 0 0 0 0 0 0 -4.4274 3.9618 -7.2502 C 0 0 0 0 0 0 -3.5435 5.0108 -6.8856 C 0 0 0 0 0 0 -3.5395 6.2549 -7.5465 C 0 0 0 0 0 0 -4.4452 6.4690 -8.6094 C 0 0 0 0 0 0 -5.3263 5.4462 -8.9952 C 0 0 0 0 0 0 -5.3155 4.2062 -8.3297 C 0 0 0 0 0 0 -6.1774 3.2595 -8.7413 N 0 0 0 0 0 0 -2.6340 7.1930 -7.1014 O 0 0 0 0 0 0 -2.6081 8.4598 -7.7425 C 0 0 0 0 0 0 -5.6172 1.0243 -9.4894 C 0 0 0 0 0 0 -8.2743 1.6558 -8.8929 H 0 0 0 0 0 0 -7.7223 0.3962 -7.8117 H 0 0 0 0 0 0 -8.0298 2.0130 -7.1888 H 0 0 0 0 0 0 -0.5390 1.8074 -4.6492 H 0 0 0 0 0 0 0.6631 1.0346 -2.6037 H 0 0 0 0 0 0 -2.6184 2.3771 -0.1563 H 0 0 0 0 0 0 -3.8289 3.1535 -2.1957 H 0 0 0 0 0 0 1.5214 2.7581 -0.0985 H 0 0 0 0 0 0 0.2184 3.2857 0.8714 H 0 0 0 0 0 0 -2.8281 4.9007 -6.0899 H 0 0 0 0 0 0 -4.4831 7.4040 -9.1462 H 0 0 0 0 0 0 -6.0109 5.6222 -9.8115 H 0 0 0 0 0 0 -6.7913 3.4969 -9.5065 H 0 0 0 0 0 0 -2.3555 8.3666 -8.7995 H 0 0 0 0 0 0 -3.5632 8.9771 -7.6421 H 0 0 0 0 0 0 -1.8456 9.0832 -7.2757 H 0 0 0 0 0 0 -4.5887 1.3024 -9.7237 H 0 0 0 0 0 0 -5.6216 -0.0405 -9.2545 H 0 0 0 0 0 0 -6.2071 1.1565 -10.3970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01755042 > -10.164 > 9.79559e-05 > 1 > ZINC01755042-1809 $$$$ ZINC01766799 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.0290 -6.0197 3.8352 C 0 0 0 0 0 0 -4.4210 -4.7906 3.4660 O 0 0 0 0 0 0 -3.1686 -4.8325 2.8946 C 0 0 0 0 0 0 -2.5608 -3.5963 2.6006 C 0 0 0 0 0 0 -1.2806 -3.5404 2.0175 C 0 0 0 0 0 0 -0.5792 -4.7286 1.7316 C 0 0 0 0 0 0 -1.1926 -5.9731 1.9979 C 0 0 0 0 0 0 -2.4721 -6.0262 2.5835 C 0 0 0 0 0 0 0.6858 -4.6268 1.0918 N 0 0 0 0 0 0 1.8559 -5.2454 1.4072 C 0 0 0 0 0 0 2.1274 -6.2133 2.7455 S 0 0 0 0 0 0 2.7855 -4.8907 0.4788 N 0 0 0 0 0 0 4.1354 -5.3188 0.3600 C 0 0 0 0 0 0 5.1315 -4.3369 0.1665 C 0 0 0 0 0 0 6.4772 -4.7166 -0.0093 C 0 0 0 0 0 0 6.8237 -6.0814 -0.0133 C 0 0 0 0 0 0 5.8374 -7.0692 0.1673 C 0 0 0 0 0 0 4.4916 -6.6887 0.3390 C 0 0 0 0 0 0 8.5343 -6.5631 -0.2484 S 0 0 0 0 0 0 9.3909 -5.4264 0.1208 O 0 0 0 0 0 0 8.7345 -7.8848 0.3632 O 0 0 0 0 0 0 8.6606 -6.7657 -1.9676 N 0 0 0 0 0 0 8.1228 -7.9835 -2.6062 C 0 0 0 0 0 0 6.7866 -7.7051 -3.3186 C 0 0 0 0 0 0 6.9101 -6.5286 -4.2943 C 0 0 0 0 0 0 7.4238 -5.2903 -3.5499 C 0 0 0 0 0 0 8.7595 -5.5806 -2.8419 C 0 0 0 0 0 0 -5.2102 -6.6517 2.9649 H 0 0 0 0 0 0 -4.4204 -6.5647 4.5582 H 0 0 0 0 0 0 -5.9931 -5.8182 4.3020 H 0 0 0 0 0 0 -3.0859 -2.6806 2.8294 H 0 0 0 0 0 0 -0.8405 -2.5772 1.8063 H 0 0 0 0 0 0 -0.6841 -6.8964 1.7605 H 0 0 0 0 0 0 -2.8967 -6.9980 2.7817 H 0 0 0 0 0 0 0.7172 -3.9424 0.3558 H 0 0 0 0 0 0 2.5216 -4.1684 -0.1695 H 0 0 0 0 0 0 4.8758 -3.2872 0.1683 H 0 0 0 0 0 0 7.2488 -3.9721 -0.1420 H 0 0 0 0 0 0 6.1202 -8.1118 0.1686 H 0 0 0 0 0 0 3.7391 -7.4544 0.4650 H 0 0 0 0 0 0 8.8574 -8.3473 -3.3254 H 0 0 0 0 0 0 8.0051 -8.7776 -1.8677 H 0 0 0 0 0 0 6.0087 -7.4932 -2.5857 H 0 0 0 0 0 0 6.4629 -8.5988 -3.8535 H 0 0 0 0 0 0 5.9457 -6.3189 -4.7577 H 0 0 0 0 0 0 7.5974 -6.7874 -5.1009 H 0 0 0 0 0 0 6.6797 -4.9634 -2.8241 H 0 0 0 0 0 0 7.5510 -4.4629 -4.2490 H 0 0 0 0 0 0 9.0857 -4.7128 -2.2673 H 0 0 0 0 0 0 9.5396 -5.7632 -3.5818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01766799 > 11.5417 > 8.60748e-05 > 1 > ZINC01766799-1810 $$$$ ZINC01767698 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.7452 7.5837 1.2154 C 0 0 0 0 0 0 3.4714 8.7717 1.4229 C 0 0 0 0 0 0 2.8377 10.0193 1.2833 C 0 0 0 0 0 0 1.4738 10.0791 0.9393 C 0 0 0 0 0 0 0.7459 8.8915 0.7319 C 0 0 0 0 0 0 1.3805 7.6321 0.8595 C 0 0 0 0 0 0 0.7129 6.3908 0.6839 N 0 0 0 0 0 0 -0.4367 6.1248 0.0395 C 0 0 0 0 0 0 -1.1287 6.9561 -0.5409 O 0 0 0 0 0 0 -0.8706 4.6594 0.0330 C 0 0 0 0 0 0 -0.2237 3.8750 -1.1337 C 0 0 0 0 0 0 0.0750 2.4668 -0.7821 N 0 0 0 0 0 0 -0.7750 1.4738 -1.1308 C 0 0 0 0 0 0 -1.8371 1.6676 -1.7224 O 0 0 0 0 0 0 -0.2884 0.1646 -0.7218 C 0 0 0 0 0 0 -0.9780 -0.9765 -0.9384 C 0 0 0 0 0 0 -0.5875 -2.3584 -0.6083 C 0 0 0 0 0 0 0.7647 -2.8003 -0.6275 C 0 0 0 0 0 0 1.1049 -4.1277 -0.2800 C 0 0 0 0 0 0 0.0658 -4.9948 0.0874 C 0 0 0 0 0 0 -1.2473 -4.5775 0.1093 C 0 0 0 0 0 0 -1.6090 -3.2651 -0.2328 C 0 0 0 0 0 0 -2.0446 -5.6050 0.4968 O 0 0 0 0 0 0 -1.1860 -6.6949 0.7174 C 0 0 0 0 0 0 0.1365 -6.2979 0.4583 O 0 0 0 0 0 0 1.2355 0.3952 0.1156 S 0 0 0 0 0 0 1.1970 2.1147 -0.0960 C 0 0 0 0 0 0 2.3970 3.1054 0.5166 S 0 0 0 0 0 0 3.5514 11.1622 1.4862 O 0 0 0 0 0 0 3.2516 6.6355 1.3257 H 0 0 0 0 0 0 4.5173 8.7259 1.6893 H 0 0 0 0 0 0 0.9704 11.0283 0.8331 H 0 0 0 0 0 0 -0.3011 8.9717 0.4812 H 0 0 0 0 0 0 1.2139 5.5825 1.0233 H 0 0 0 0 0 0 -1.9580 4.6066 -0.0405 H 0 0 0 0 0 0 -0.6164 4.2253 1.0004 H 0 0 0 0 0 0 0.6863 4.3660 -1.4851 H 0 0 0 0 0 0 -0.8864 3.9339 -1.9996 H 0 0 0 0 0 0 -1.9214 -0.8936 -1.4632 H 0 0 0 0 0 0 1.5570 -2.1348 -0.9326 H 0 0 0 0 0 0 2.1291 -4.4692 -0.2995 H 0 0 0 0 0 0 -2.6457 -2.9637 -0.2014 H 0 0 0 0 0 0 -1.4585 -7.5157 0.0528 H 0 0 0 0 0 0 -1.2728 -7.0258 1.7531 H 0 0 0 0 0 0 3.0487 11.9509 1.3545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 45 1 0 0 0 M END > ZINC01767698 > 15.9099 > 0.000129911 > 1 > ZINC01767698-1811 $$$$ ZINC01767702 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.7130 1.9593 -0.1421 C 0 0 0 0 0 0 3.4313 2.5108 -0.3302 C 0 0 0 0 0 0 2.3138 1.6650 -0.4630 C 0 0 0 0 0 0 2.4797 0.2668 -0.4076 C 0 0 0 0 0 0 3.7612 -0.2926 -0.2196 C 0 0 0 0 0 0 4.8818 0.5620 -0.0864 C 0 0 0 0 0 0 3.8064 -1.7091 -0.1805 N 0 0 0 0 0 0 4.8420 -2.5470 -0.0226 C 0 0 0 0 0 0 6.0100 -2.1950 0.1278 O 0 0 0 0 0 0 4.4897 -4.0381 -0.0344 C 0 0 0 0 0 0 5.7204 -4.9538 -0.2309 C 0 0 0 0 0 0 5.3506 -6.3853 -0.3182 N 0 0 0 0 0 0 5.0457 -6.9387 -1.5144 C 0 0 0 0 0 0 5.0209 -6.3023 -2.5687 O 0 0 0 0 0 0 4.7408 -8.3571 -1.4037 C 0 0 0 0 0 0 4.3904 -9.1189 -2.4628 C 0 0 0 0 0 0 4.0907 -10.5612 -2.4945 C 0 0 0 0 0 0 4.7218 -11.4967 -1.6280 C 0 0 0 0 0 0 4.3902 -12.8703 -1.6694 C 0 0 0 0 0 0 3.4162 -13.2811 -2.5909 C 0 0 0 0 0 0 2.7986 -12.3838 -3.4348 C 0 0 0 0 0 0 3.1123 -11.0158 -3.4125 C 0 0 0 0 0 0 1.9046 -13.0379 -4.2187 O 0 0 0 0 0 0 1.9806 -14.3892 -3.8419 C 0 0 0 0 0 0 2.9323 -14.5280 -2.8180 O 0 0 0 0 0 0 4.8467 -8.7966 0.2903 S 0 0 0 0 0 0 5.2869 -7.1920 0.7764 C 0 0 0 0 0 0 5.5484 -6.8106 2.3805 S 0 0 0 0 0 0 1.3979 -0.5613 -0.5356 O 0 0 0 0 0 0 5.5721 2.6067 -0.0398 H 0 0 0 0 0 0 3.3068 3.5832 -0.3722 H 0 0 0 0 0 0 1.3365 2.1012 -0.6066 H 0 0 0 0 0 0 5.8781 0.1738 0.0589 H 0 0 0 0 0 0 2.8908 -2.1196 -0.2963 H 0 0 0 0 0 0 3.9903 -4.2740 0.9057 H 0 0 0 0 0 0 3.7697 -4.2159 -0.8345 H 0 0 0 0 0 0 6.2496 -4.6509 -1.1373 H 0 0 0 0 0 0 6.4501 -4.7781 0.5612 H 0 0 0 0 0 0 4.3665 -8.6377 -3.4324 H 0 0 0 0 0 0 5.4862 -11.1780 -0.9368 H 0 0 0 0 0 0 4.8715 -13.5845 -1.0180 H 0 0 0 0 0 0 2.6084 -10.3338 -4.0815 H 0 0 0 0 0 0 2.2767 -14.9925 -4.7009 H 0 0 0 0 0 0 1.0064 -14.7249 -3.4842 H 0 0 0 0 0 0 0.5887 -0.0897 -0.6619 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 45 1 0 0 0 M END > ZINC01767702 > 6.93356 > 0.000116078 > 1 > ZINC01767702-1812 $$$$ ZINC01767707 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1058 2.5789 2.0957 C 0 0 0 0 0 0 -2.2373 3.7742 1.3629 C 0 0 0 0 0 0 -2.8008 3.7623 0.0688 C 0 0 0 0 0 0 -3.2175 2.5285 -0.4903 C 0 0 0 0 0 0 -3.0868 1.3335 0.2459 C 0 0 0 0 0 0 -2.5318 1.3591 1.5381 C 0 0 0 0 0 0 -3.4931 0.1455 -0.2866 O 0 0 0 0 0 0 -2.8838 5.0083 -0.6112 N 0 0 0 0 0 0 -3.6331 5.3530 -1.6730 C 0 0 0 0 0 0 -4.4146 4.6073 -2.2563 O 0 0 0 0 0 0 -3.4867 6.7981 -2.1482 C 0 0 0 0 0 0 -4.4211 7.7556 -1.3701 C 0 0 0 0 0 0 -3.8257 9.0970 -1.1650 N 0 0 0 0 0 0 -4.1390 10.1236 -1.9886 C 0 0 0 0 0 0 -4.8957 10.0117 -2.9531 O 0 0 0 0 0 0 -3.4759 11.3603 -1.6023 C 0 0 0 0 0 0 -3.6153 12.5148 -2.2896 C 0 0 0 0 0 0 -3.0322 13.8342 -1.9898 C 0 0 0 0 0 0 -2.7960 14.2862 -0.6616 C 0 0 0 0 0 0 -2.2110 15.5488 -0.4124 C 0 0 0 0 0 0 -1.8679 16.3409 -1.5176 C 0 0 0 0 0 0 -2.0923 15.9132 -2.8082 C 0 0 0 0 0 0 -2.6729 14.6644 -3.0799 C 0 0 0 0 0 0 -1.6719 16.8629 -3.6816 O 0 0 0 0 0 0 -1.1739 17.9147 -2.8945 C 0 0 0 0 0 0 -1.3014 17.5734 -1.5377 O 0 0 0 0 0 0 -2.4766 11.0195 -0.2017 S 0 0 0 0 0 0 -2.9443 9.3515 -0.1591 C 0 0 0 0 0 0 -2.3230 8.2901 0.9743 S 0 0 0 0 0 0 -1.6785 2.5963 3.0875 H 0 0 0 0 0 0 -1.9064 4.7017 1.8091 H 0 0 0 0 0 0 -3.6320 2.4838 -1.4854 H 0 0 0 0 0 0 -2.4321 0.4416 2.1001 H 0 0 0 0 0 0 -3.8956 0.2366 -1.1370 H 0 0 0 0 0 0 -2.3635 5.7633 -0.1881 H 0 0 0 0 0 0 -2.4397 7.0851 -2.0454 H 0 0 0 0 0 0 -3.7060 6.8499 -3.2159 H 0 0 0 0 0 0 -5.3707 7.8226 -1.9051 H 0 0 0 0 0 0 -4.7100 7.3315 -0.4062 H 0 0 0 0 0 0 -4.2737 12.5037 -3.1491 H 0 0 0 0 0 0 -3.0828 13.6819 0.1847 H 0 0 0 0 0 0 -2.0360 15.8988 0.5941 H 0 0 0 0 0 0 -2.8320 14.3523 -4.1016 H 0 0 0 0 0 0 -1.7409 18.8240 -3.0979 H 0 0 0 0 0 0 -0.1231 18.0844 -3.1324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01767707 > 23.8911 > 0.000182198 > 1 > ZINC01767707-1813 $$$$ ZINC01773895 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.1958 1.9115 -0.6860 C 0 0 0 0 0 0 -3.7608 3.0249 0.2447 C 0 0 0 0 0 0 -3.9714 2.9105 1.6333 C 0 0 0 0 0 0 -3.5623 3.9461 2.4931 C 0 0 0 0 0 0 -2.9499 5.0994 1.9679 C 0 0 0 0 0 0 -2.7460 5.2325 0.5776 C 0 0 0 0 0 0 -3.1476 4.1810 -0.2810 C 0 0 0 0 0 0 -2.1218 6.4273 0.1285 N 0 0 0 0 0 0 -2.1636 7.0082 -1.0868 C 0 0 0 0 0 0 -2.6631 6.4965 -2.0857 O 0 0 0 0 0 0 -1.5333 8.4005 -1.1976 C 0 0 0 0 0 0 -2.5157 9.4667 -0.7895 C 0 0 0 0 0 0 -3.0207 10.3520 -1.5692 N 0 0 0 0 0 0 -3.9008 11.1159 -0.9298 N 0 0 0 0 0 0 -4.3948 11.8417 -1.4314 H 0 0 0 0 0 0 -4.2055 10.8408 0.3907 C 0 0 0 0 0 0 -5.1475 11.4586 1.0329 N 0 0 0 0 0 0 -5.4758 11.0008 2.3007 C 0 0 0 0 0 0 -5.4816 11.7252 3.2926 O 0 0 0 0 0 0 -5.9181 9.7239 2.3150 N 0 0 0 0 0 0 -5.9009 8.7687 3.3687 C 0 0 0 0 0 0 -5.8529 9.1239 4.7386 C 0 0 0 0 0 0 -5.8327 8.1285 5.7336 C 0 0 0 0 0 0 -5.8657 6.7696 5.3738 C 0 0 0 0 0 0 -5.9245 6.4066 4.0163 C 0 0 0 0 0 0 -5.9446 7.3969 3.0119 C 0 0 0 0 0 0 -6.0118 6.9642 1.5555 C 0 0 0 0 0 0 -3.0605 9.5293 0.8973 S 0 0 0 0 0 0 -5.1810 2.1303 -1.0984 H 0 0 0 0 0 0 -3.4942 1.8035 -1.5138 H 0 0 0 0 0 0 -4.2462 0.9568 -0.1618 H 0 0 0 0 0 0 -4.4434 2.0291 2.0437 H 0 0 0 0 0 0 -3.7212 3.8581 3.5581 H 0 0 0 0 0 0 -2.6544 5.8861 2.6471 H 0 0 0 0 0 0 -2.9899 4.2403 -1.3477 H 0 0 0 0 0 0 -1.6863 6.9737 0.8537 H 0 0 0 0 0 0 -0.6357 8.4574 -0.5823 H 0 0 0 0 0 0 -1.2146 8.5603 -2.2285 H 0 0 0 0 0 0 -6.0585 9.3271 1.4005 H 0 0 0 0 0 0 -5.8402 10.1538 5.0579 H 0 0 0 0 0 0 -5.7973 8.4116 6.7754 H 0 0 0 0 0 0 -5.8542 6.0067 6.1388 H 0 0 0 0 0 0 -5.9582 5.3604 3.7490 H 0 0 0 0 0 0 -5.1434 7.3241 1.0047 H 0 0 0 0 0 0 -6.0316 5.8778 1.4617 H 0 0 0 0 0 0 -6.9124 7.3562 1.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01773895 > -1.52215 > 0.000132232 > 1 > ZINC01773895-1814 $$$$ ZINC01784090 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.7244 12.5834 -3.5990 C 0 0 0 0 0 0 -3.1331 13.4307 -2.5073 C 0 0 0 0 0 0 -2.6215 14.6933 -2.7059 C 0 0 0 0 0 0 -2.0163 15.3892 -1.2218 S 0 0 0 0 0 0 -2.4535 13.9697 -0.3193 C 0 0 0 0 0 0 -3.0293 13.0307 -1.1340 C 0 0 0 0 0 0 -3.4516 11.7558 -0.4843 C 0 0 0 0 0 0 -3.9442 10.8152 -1.1146 O 0 0 0 0 0 0 -3.2309 11.7027 0.8536 N 0 0 0 0 0 0 -2.6055 12.7596 1.5617 C 0 0 0 0 0 0 -2.2135 13.8852 1.0346 N 0 0 0 0 0 0 -3.6857 10.5426 1.6327 C 0 0 0 0 0 0 -2.5086 9.6239 1.9369 C 0 0 0 0 0 0 -1.7985 9.8496 2.9139 O 0 0 0 0 0 0 -2.3016 8.6168 1.0774 N 0 0 0 0 0 0 -1.2984 7.7187 1.2046 N 0 0 0 0 0 0 -1.1314 6.8718 0.2510 C 0 0 0 0 0 0 -0.0604 5.8372 0.2580 C 0 0 0 0 0 0 -0.1801 4.6551 -0.5422 C 0 0 0 0 0 0 -1.3278 4.3676 -1.3325 C 0 0 0 0 0 0 -1.4069 3.1964 -2.1099 C 0 0 0 0 0 0 -0.3439 2.2790 -2.1154 C 0 0 0 0 0 0 0.7963 2.5332 -1.3356 C 0 0 0 0 0 0 0.8799 3.7042 -0.5537 C 0 0 0 0 0 0 2.0355 3.9109 0.2193 C 0 0 0 0 0 0 2.1505 5.0582 1.0149 C 0 0 0 0 0 0 1.1209 6.0132 1.0418 C 0 0 0 0 0 0 1.3294 7.1035 1.8408 O 0 0 0 0 0 0 -2.5409 15.4670 -3.9810 C 0 0 0 0 0 0 -4.7560 12.3145 -3.3709 H 0 0 0 0 0 0 -3.7287 13.0891 -4.5639 H 0 0 0 0 0 0 -3.1640 11.6564 -3.7215 H 0 0 0 0 0 0 -2.4733 12.5589 2.6268 H 0 0 0 0 0 0 -4.4811 9.9831 1.1372 H 0 0 0 0 0 0 -4.1208 10.8718 2.5779 H 0 0 0 0 0 0 -2.8908 8.5264 0.2606 H 0 0 0 0 0 0 -1.7942 6.9190 -0.6123 H 0 0 0 0 0 0 -2.1851 5.0197 -1.3633 H 0 0 0 0 0 0 -2.2892 2.9997 -2.7021 H 0 0 0 0 0 0 -0.4044 1.3796 -2.7114 H 0 0 0 0 0 0 1.6082 1.8200 -1.3388 H 0 0 0 0 0 0 2.8396 3.1895 0.2118 H 0 0 0 0 0 0 3.0390 5.2115 1.6104 H 0 0 0 0 0 0 0.5473 7.6432 1.9131 H 0 0 0 0 0 0 -2.0734 16.4394 -3.8239 H 0 0 0 0 0 0 -1.9503 14.9303 -4.7236 H 0 0 0 0 0 0 -3.5350 15.6385 -4.3940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01784090 > 2.34095 > 0.000105012 > 1 > ZINC01784090-1815 $$$$ ZINC01786873 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3424 -6.7054 -7.5802 C 0 0 0 0 0 0 -0.0672 -5.8883 -7.3397 C 0 0 0 0 0 0 -0.0917 -5.1355 -6.0028 C 0 0 0 0 0 0 1.1884 -4.3228 -5.7737 C 0 0 0 0 0 0 1.1527 -3.6188 -4.5015 N 0 0 0 0 0 0 2.1458 -2.8627 -3.9899 C 0 0 0 0 0 0 2.0280 -2.2700 -2.7061 C 0 0 0 0 0 0 2.9869 -1.4554 -2.2169 N 0 0 0 0 0 0 4.0863 -1.2560 -2.9813 C 0 0 0 0 0 0 5.1198 -0.4205 -2.5113 C 0 0 0 0 0 0 6.2779 -0.1968 -3.2803 C 0 0 0 0 0 0 6.4115 -0.8132 -4.5373 C 0 0 0 0 0 0 5.3854 -1.6482 -5.0197 C 0 0 0 0 0 0 4.2199 -1.8806 -4.2616 C 0 0 0 0 0 0 3.2435 -2.6793 -4.7537 N 0 0 0 0 0 0 0.9419 -2.5282 -1.9603 N 0 0 0 0 0 0 0.6973 -2.3547 -0.2707 S 0 0 0 0 0 0 1.6259 -3.3006 0.3645 O 0 0 0 0 0 0 -0.7566 -2.4868 -0.1006 O 0 0 0 0 0 0 1.1793 -0.6681 0.1024 C 0 0 0 0 0 0 0.3542 0.3940 -0.3158 C 0 0 0 0 0 0 0.7382 1.7232 -0.0432 C 0 0 0 0 0 0 1.9412 1.9820 0.6447 C 0 0 0 0 0 0 2.7609 0.9155 1.0659 C 0 0 0 0 0 0 2.3799 -0.4148 0.7958 C 0 0 0 0 0 0 2.4616 3.7752 1.0032 Br 0 0 0 0 0 0 -1.2946 -7.2285 -8.5357 H 0 0 0 0 0 0 -1.4854 -7.4541 -6.8003 H 0 0 0 0 0 0 -2.2253 -6.0657 -7.5970 H 0 0 0 0 0 0 0.0648 -5.1782 -8.1573 H 0 0 0 0 0 0 0.7969 -6.5536 -7.3686 H 0 0 0 0 0 0 -0.2211 -5.8513 -5.1895 H 0 0 0 0 0 0 -0.9581 -4.4730 -5.9796 H 0 0 0 0 0 0 1.3243 -3.5982 -6.5787 H 0 0 0 0 0 0 2.0589 -4.9811 -5.7916 H 0 0 0 0 0 0 0.2415 -3.5180 -4.0856 H 0 0 0 0 0 0 5.0159 0.0499 -1.5453 H 0 0 0 0 0 0 7.0632 0.4461 -2.9050 H 0 0 0 0 0 0 7.2994 -0.6460 -5.1327 H 0 0 0 0 0 0 5.4831 -2.1215 -5.9852 H 0 0 0 0 0 0 0.4062 -3.2933 -2.3267 H 0 0 0 0 0 0 -0.5631 0.1787 -0.8443 H 0 0 0 0 0 0 0.1140 2.5452 -0.3619 H 0 0 0 0 0 0 3.6813 1.1199 1.5928 H 0 0 0 0 0 0 3.0035 -1.2417 1.1034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01786873 > -13.453 > 0.000122114 > 1 > ZINC01786873-1816 $$$$ ZINC01795389 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.0227 6.2893 -1.5635 C 0 0 0 0 0 0 7.0378 5.6682 -0.8926 C 0 0 0 0 0 0 7.1800 5.2733 0.5964 C 0 0 1 0 0 0 7.7825 6.0578 1.0587 H 0 0 0 0 0 0 5.8281 5.2322 1.3804 C 0 0 2 0 0 0 5.8806 4.4624 2.1528 H 0 0 0 0 0 0 4.7509 4.8280 0.4967 N 0 0 0 0 0 0 4.7104 4.9119 -0.8288 C 0 0 0 0 0 0 3.5656 4.5215 -1.3606 N 0 0 0 0 0 0 2.8939 4.1925 -0.2137 C 0 0 0 0 0 0 3.5634 4.3450 0.9295 N 0 0 0 0 0 0 1.5171 3.6243 -0.2256 C 0 0 0 0 0 0 1.5325 2.0960 -0.3620 C 0 0 0 0 0 0 0.1241 1.4930 -0.3674 C 0 0 0 0 0 0 0.2234 0.0927 -0.5103 O 0 0 0 0 0 0 5.8245 5.3761 -1.5084 N 0 0 0 0 0 0 5.5244 6.5274 2.0816 C 0 0 0 0 0 0 5.5673 6.7692 3.4313 C 0 0 0 0 0 0 5.2316 8.1118 3.7736 C 0 0 0 0 0 0 4.9382 8.8805 2.6783 C 0 0 0 0 0 0 5.0686 7.9673 1.2013 S 0 0 0 0 0 0 7.9966 3.9951 0.8729 C 0 0 0 0 0 0 8.4406 3.8031 2.0033 O 0 0 0 0 0 0 8.1761 3.1625 -0.1687 N 0 0 0 0 0 0 8.8599 1.9185 -0.2413 C 0 0 0 0 0 0 9.1260 1.4077 -1.5303 C 0 0 0 0 0 0 9.7864 0.1742 -1.6907 C 0 0 0 0 0 0 10.1825 -0.5651 -0.5608 C 0 0 0 0 0 0 9.9135 -0.0699 0.7287 C 0 0 0 0 0 0 9.2531 1.1636 0.8909 C 0 0 0 0 0 0 8.9607 6.5293 -1.0809 H 0 0 0 0 0 0 7.9160 6.5792 -2.5992 H 0 0 0 0 0 0 0.9601 4.0710 -1.0496 H 0 0 0 0 0 0 1.0062 3.9160 0.6927 H 0 0 0 0 0 0 2.1113 1.6673 0.4576 H 0 0 0 0 0 0 2.0527 1.8229 -1.2814 H 0 0 0 0 0 0 -0.4669 1.8993 -1.1897 H 0 0 0 0 0 0 -0.3985 1.7264 0.5617 H 0 0 0 0 0 0 -0.6441 -0.2851 -0.4972 H 0 0 0 0 0 0 5.6845 5.5525 -2.4922 H 0 0 0 0 0 0 5.8271 6.0327 4.1785 H 0 0 0 0 0 0 5.2186 8.4589 4.7969 H 0 0 0 0 0 0 4.6536 9.9223 2.6452 H 0 0 0 0 0 0 7.7879 3.5023 -1.0357 H 0 0 0 0 0 0 8.8290 1.9593 -2.4103 H 0 0 0 0 0 0 9.9883 -0.2057 -2.6816 H 0 0 0 0 0 0 10.6887 -1.5121 -0.6820 H 0 0 0 0 0 0 10.2107 -0.6369 1.5988 H 0 0 0 0 0 0 9.0541 1.5033 1.8958 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01795389 > 3_R_22_2_5_4 > 5_S_7_17_3_6 > 7.3374 > 4.94465e-05 > 1 > 3_R_22_2_5_4 > 5_S_7_17_3_6 > 3_R_22_2_5_4 > 5_S_7_17_3_6 > ZINC01795389-1817 $$$$ ZINC01795392 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.1779 4.3183 -0.6986 C 0 0 0 0 0 0 0.1329 4.1133 -0.9121 C 0 0 0 0 0 0 1.1057 3.7493 0.2344 C 0 0 2 0 0 0 0.7409 4.2769 1.1180 H 0 0 0 0 0 0 2.5741 4.2338 0.0038 C 0 0 1 0 0 0 3.2660 3.5321 0.4735 H 0 0 0 0 0 0 2.8905 4.2084 -1.4118 N 0 0 0 0 0 0 2.0443 4.2463 -2.4357 C 0 0 0 0 0 0 2.6295 4.2801 -3.6199 N 0 0 0 0 0 0 3.9378 4.2568 -3.2169 C 0 0 0 0 0 0 4.1520 4.2184 -1.9012 N 0 0 0 0 0 0 5.0742 4.3459 -4.1756 C 0 0 0 0 0 0 5.4520 5.8026 -4.4760 C 0 0 0 0 0 0 6.6271 5.9146 -5.4526 C 0 0 0 0 0 0 6.9022 7.2783 -5.6896 O 0 0 0 0 0 0 0.6822 4.2484 -2.1836 N 0 0 0 0 0 0 2.8433 5.5806 0.6161 C 0 0 0 0 0 0 3.5923 5.8485 1.7340 C 0 0 0 0 0 0 3.6456 7.2360 2.0567 C 0 0 0 0 0 0 2.9330 8.0116 1.1808 C 0 0 0 0 0 0 2.1805 7.0500 -0.0606 S 0 0 0 0 0 0 1.0921 2.2724 0.6779 C 0 0 0 0 0 0 1.5895 1.9684 1.7604 O 0 0 0 0 0 0 0.5168 1.3987 -0.1683 N 0 0 0 0 0 0 0.3532 -0.0092 -0.0615 C 0 0 0 0 0 0 1.0561 -0.8198 0.8632 C 0 0 0 0 0 0 0.8455 -2.2121 0.8918 C 0 0 0 0 0 0 -0.0613 -2.8099 -0.0031 C 0 0 0 0 0 0 -0.7563 -2.0126 -0.9313 C 0 0 0 0 0 0 -0.5469 -0.6202 -0.9613 C 0 0 0 0 0 0 -1.6023 4.2279 0.2924 H 0 0 0 0 0 0 -1.8530 4.5889 -1.4981 H 0 0 0 0 0 0 5.9300 3.8124 -3.7605 H 0 0 0 0 0 0 4.7989 3.8302 -5.0959 H 0 0 0 0 0 0 4.5835 6.3218 -4.8842 H 0 0 0 0 0 0 5.7016 6.3094 -3.5424 H 0 0 0 0 0 0 7.5157 5.4317 -5.0428 H 0 0 0 0 0 0 6.3912 5.4241 -6.3983 H 0 0 0 0 0 0 7.6383 7.3506 -6.2797 H 0 0 0 0 0 0 0.0985 4.4338 -2.9859 H 0 0 0 0 0 0 4.1002 5.1003 2.3259 H 0 0 0 0 0 0 4.1981 7.6086 2.9074 H 0 0 0 0 0 0 2.8048 9.0845 1.1835 H 0 0 0 0 0 0 0.1106 1.8289 -0.9855 H 0 0 0 0 0 0 1.7679 -0.4003 1.5578 H 0 0 0 0 0 0 1.3848 -2.8210 1.6028 H 0 0 0 0 0 0 -0.2207 -3.8784 0.0214 H 0 0 0 0 0 0 -1.4507 -2.4696 -1.6212 H 0 0 0 0 0 0 -1.0900 -0.0258 -1.6813 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01795392 > 3_S_22_2_5_4 > 5_R_7_17_3_6 > 7.36087 > 6.36277e-05 > 1 > 3_S_22_2_5_4 > 5_R_7_17_3_6 > 3_S_22_2_5_4 > 5_R_7_17_3_6 > ZINC01795392-1818 $$$$ ZINC01795457 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.6488 1.9309 -2.3914 C 0 0 0 0 0 0 -2.5537 1.9652 -1.1573 C 0 0 0 0 0 0 -2.6046 3.2921 -0.6641 O 0 0 0 0 0 0 -3.2441 3.5526 0.4938 C 0 0 0 0 0 0 -3.8477 2.6837 1.1263 O 0 0 0 0 0 0 -3.1113 4.9861 0.9133 C 0 0 0 0 0 0 -3.9433 5.5679 1.8188 C 0 0 0 0 0 0 -3.7815 6.9146 2.1597 N 0 0 0 0 0 0 -2.9166 7.6903 1.5887 C 0 0 0 0 0 0 -2.0594 7.2575 0.5819 N 0 0 0 0 0 0 -1.2471 8.1805 0.0236 C 0 0 0 0 0 0 -0.4882 7.9317 -0.9153 O 0 0 0 0 0 0 -1.3908 9.4966 0.6301 C 0 0 0 0 0 0 -0.6331 10.5500 0.2525 C 0 0 0 0 0 0 -0.6856 11.9403 0.7390 C 0 0 0 0 0 0 0.5238 12.6627 0.8236 C 0 0 0 0 0 0 0.5381 13.9863 1.3044 C 0 0 0 0 0 0 -0.6612 14.6016 1.7074 C 0 0 0 0 0 0 -1.8736 13.8937 1.6270 C 0 0 0 0 0 0 -1.8857 12.5684 1.1463 C 0 0 0 0 0 0 -3.0310 14.5019 2.0145 O 0 0 0 0 0 0 -2.6057 9.4296 1.9029 S 0 0 0 0 0 0 -1.9850 5.8117 0.2666 C 0 0 1 0 0 0 -2.1605 5.7598 -0.8096 H 0 0 0 0 0 0 -0.6148 5.2419 0.5431 C 0 0 0 0 0 0 0.3419 4.8783 -0.3707 C 0 0 0 0 0 0 1.5301 4.3712 0.2310 C 0 0 0 0 0 0 1.4657 4.3557 1.5992 C 0 0 0 0 0 0 -0.0572 4.9707 2.1767 S 0 0 0 0 0 0 -5.1014 4.8812 2.5276 C 0 0 0 0 0 0 -1.5855 0.9216 -2.7977 H 0 0 0 0 0 0 -0.6383 2.2560 -2.1423 H 0 0 0 0 0 0 -2.0299 2.5854 -3.1754 H 0 0 0 0 0 0 -3.5590 1.6258 -1.4106 H 0 0 0 0 0 0 -2.1630 1.2961 -0.3889 H 0 0 0 0 0 0 0.0816 10.3862 -0.5439 H 0 0 0 0 0 0 1.4536 12.1999 0.5238 H 0 0 0 0 0 0 1.4693 14.5300 1.3664 H 0 0 0 0 0 0 -0.6521 15.6172 2.0763 H 0 0 0 0 0 0 -2.8239 12.0429 1.0688 H 0 0 0 0 0 0 -3.7984 13.9583 1.9293 H 0 0 0 0 0 0 0.2298 4.9658 -1.4420 H 0 0 0 0 0 0 2.3775 4.0443 -0.3545 H 0 0 0 0 0 0 2.2165 4.0268 2.3035 H 0 0 0 0 0 0 -4.7327 4.0986 3.1915 H 0 0 0 0 0 0 -5.6731 5.5857 3.1328 H 0 0 0 0 0 0 -5.7868 4.4321 1.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01795457 > 23_R_10_25_6_24 > 22.5268 > 7.98208e-05 > 1 > 23_R_10_25_6_24 > 23_R_10_25_6_24 > ZINC01795457-1819 $$$$ ZINC01795460 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.6820 0.5789 -1.4519 C 0 0 0 0 0 0 -3.7461 1.7199 -1.8581 C 0 0 0 0 0 0 -2.4060 1.3002 -1.6730 O 0 0 0 0 0 0 -1.3935 2.0925 -2.0786 C 0 0 0 0 0 0 -1.5807 3.2115 -2.5604 O 0 0 0 0 0 0 -0.0521 1.4477 -1.8972 C 0 0 0 0 0 0 1.1083 2.1571 -1.8767 C 0 0 0 0 0 0 2.3299 1.5032 -1.6872 N 0 0 0 0 0 0 2.4238 0.2358 -1.4401 C 0 0 0 0 0 0 1.3169 -0.6020 -1.3475 N 0 0 0 0 0 0 1.5455 -1.8941 -1.0281 C 0 0 0 0 0 0 0.6427 -2.7138 -0.8478 O 0 0 0 0 0 0 2.9635 -2.1981 -0.8970 C 0 0 0 0 0 0 3.4090 -3.4313 -0.5699 C 0 0 0 0 0 0 4.8007 -3.8983 -0.4398 C 0 0 0 0 0 0 5.8550 -3.4023 -1.2403 C 0 0 0 0 0 0 7.1719 -3.8679 -1.0585 C 0 0 0 0 0 0 7.4515 -4.8323 -0.0724 C 0 0 0 0 0 0 6.4086 -5.3327 0.7301 C 0 0 0 0 0 0 5.0931 -4.8664 0.5449 C 0 0 0 0 0 0 6.6624 -6.2673 1.6900 O 0 0 0 0 0 0 3.9067 -0.7339 -1.1557 S 0 0 0 0 0 0 -0.0195 -0.0806 -1.7185 C 0 0 2 0 0 0 -0.6432 -0.2898 -0.8474 H 0 0 0 0 0 0 -0.6066 -0.8158 -2.8992 C 0 0 0 0 0 0 -1.6251 -1.7350 -2.8919 C 0 0 0 0 0 0 -1.9364 -2.2393 -4.1880 C 0 0 0 0 0 0 -1.1490 -1.6986 -5.1698 C 0 0 0 0 0 0 -0.0027 -0.5613 -4.5189 S 0 0 0 0 0 0 1.2271 3.6664 -2.0293 C 0 0 0 0 0 0 -4.5377 0.3067 -0.4063 H 0 0 0 0 0 0 -5.7248 0.8674 -1.5831 H 0 0 0 0 0 0 -4.5006 -0.3083 -2.0593 H 0 0 0 0 0 0 -3.9422 2.6081 -1.2559 H 0 0 0 0 0 0 -3.9130 1.9859 -2.9032 H 0 0 0 0 0 0 2.6666 -4.2065 -0.4293 H 0 0 0 0 0 0 5.6641 -2.6784 -2.0177 H 0 0 0 0 0 0 7.9684 -3.4862 -1.6804 H 0 0 0 0 0 0 8.4657 -5.1805 0.0564 H 0 0 0 0 0 0 4.3037 -5.2554 1.1720 H 0 0 0 0 0 0 7.5697 -6.5243 1.7421 H 0 0 0 0 0 0 -2.1467 -2.0637 -2.0043 H 0 0 0 0 0 0 -2.7136 -2.9728 -4.3488 H 0 0 0 0 0 0 -1.1663 -1.8994 -6.2315 H 0 0 0 0 0 0 0.6018 4.1816 -1.2996 H 0 0 0 0 0 0 2.2538 4.0029 -1.8804 H 0 0 0 0 0 0 0.9199 3.9744 -3.0293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01795460 > 23_S_10_25_6_24 > 22.4094 > 4.69911e-05 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC01795460-1820 $$$$ ZINC01803117 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.3529 3.0594 1.1643 C 0 0 0 0 0 0 -3.8697 2.7559 1.1191 C 0 0 0 0 0 0 -3.4205 1.4243 1.0146 C 0 0 0 0 0 0 -2.0412 1.1438 0.9664 C 0 0 0 0 0 0 -1.0963 2.1909 1.0167 C 0 0 0 0 0 0 -1.5518 3.5242 1.1244 C 0 0 0 0 0 0 -2.9306 3.8051 1.1724 C 0 0 0 0 0 0 0.2169 1.8859 0.9855 N 0 0 0 0 0 0 1.3364 2.5142 0.4657 C 0 0 0 0 0 0 1.3767 3.6582 -0.1203 N 0 0 0 0 0 0 2.6744 3.9477 -0.5155 C 0 0 0 0 0 0 3.0218 4.9703 -1.1032 O 0 0 0 0 0 0 3.7170 2.8720 -0.1520 C 0 0 2 0 0 0 4.1031 2.4794 -1.0941 H 0 0 0 0 0 0 2.8204 1.5595 0.6823 S 0 0 0 0 0 0 4.8542 3.4434 0.7251 C 0 0 0 0 0 0 6.1364 2.6169 0.6406 C 0 0 0 0 0 0 6.5722 2.2915 -0.4606 O 0 0 0 0 0 0 6.7081 2.2907 1.8136 N 0 0 0 0 0 0 7.8881 1.5364 2.0589 C 0 0 0 0 0 0 8.0493 0.9907 3.3512 C 0 0 0 0 0 0 9.2000 0.2456 3.6742 C 0 0 0 0 0 0 10.2049 0.0463 2.7102 C 0 0 0 0 0 0 10.0605 0.5962 1.4239 C 0 0 0 0 0 0 8.9108 1.3418 1.0978 C 0 0 0 0 0 0 11.7582 -0.9593 3.1494 Br 0 0 0 0 0 0 -5.9069 2.2353 1.6144 H 0 0 0 0 0 0 -5.5487 3.9565 1.7524 H 0 0 0 0 0 0 -5.7341 3.2200 0.1555 H 0 0 0 0 0 0 -4.1318 0.6125 0.9675 H 0 0 0 0 0 0 -1.7229 0.1152 0.8810 H 0 0 0 0 0 0 -0.8486 4.3433 1.1693 H 0 0 0 0 0 0 -3.2603 4.8311 1.2480 H 0 0 0 0 0 0 0.3651 0.9396 1.2975 H 0 0 0 0 0 0 5.1195 4.4483 0.3937 H 0 0 0 0 0 0 4.5190 3.5444 1.7577 H 0 0 0 0 0 0 6.1981 2.5756 2.6341 H 0 0 0 0 0 0 7.2899 1.1305 4.1065 H 0 0 0 0 0 0 9.3159 -0.1753 4.6620 H 0 0 0 0 0 0 10.8350 0.4480 0.6860 H 0 0 0 0 0 0 8.8413 1.7599 0.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01803117 > 13_R_15_11_16_14 > -13.9485 > 0.000116482 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC01803117-1821 $$$$ ZINC01806505 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.4764 2.8074 0.9013 C 0 0 0 0 0 0 -3.0262 2.4886 1.2003 C 0 0 0 0 0 0 -2.1596 3.4965 1.6670 C 0 0 0 0 0 0 -0.8128 3.1968 1.9475 C 0 0 0 0 0 0 -0.3165 1.8874 1.7730 C 0 0 0 0 0 0 -1.1898 0.8794 1.2977 C 0 0 0 0 0 0 -2.5366 1.1802 1.0172 C 0 0 0 0 0 0 1.0572 1.6749 2.0673 N 0 0 0 0 0 0 1.7458 0.5312 2.2289 C 0 0 0 0 0 0 1.2593 -0.5944 2.1528 O 0 0 0 0 0 0 3.2372 0.6650 2.5608 C 0 0 0 0 0 0 3.9741 2.3132 2.2760 S 0 0 0 0 0 0 3.2634 3.5078 3.7785 S 0 0 0 0 0 0 4.3573 3.2076 5.2117 C 0 0 0 0 0 0 5.7615 3.8178 5.1224 C 0 0 0 0 0 0 6.4444 3.8729 6.1423 O 0 0 0 0 0 0 6.1634 4.2360 3.9092 N 0 0 0 0 0 0 7.3908 4.8222 3.4987 C 0 0 0 0 0 0 7.6341 4.8906 2.1103 C 0 0 0 0 0 0 8.8202 5.4676 1.6177 C 0 0 0 0 0 0 9.7760 5.9911 2.5104 C 0 0 0 0 0 0 9.5373 5.9328 3.8977 C 0 0 0 0 0 0 8.3514 5.3558 4.3914 C 0 0 0 0 0 0 11.0544 6.6090 1.9833 C 0 0 0 0 0 0 -5.0884 2.6398 1.7878 H 0 0 0 0 0 0 -4.5926 3.8472 0.5943 H 0 0 0 0 0 0 -4.8557 2.1758 0.0974 H 0 0 0 0 0 0 -2.5234 4.5034 1.8124 H 0 0 0 0 0 0 -0.1655 3.9848 2.3041 H 0 0 0 0 0 0 -0.8517 -0.1323 1.1333 H 0 0 0 0 0 0 -3.1901 0.3980 0.6590 H 0 0 0 0 0 0 1.6094 2.5076 2.2210 H 0 0 0 0 0 0 3.3921 0.3751 3.5999 H 0 0 0 0 0 0 3.7801 -0.0580 1.9513 H 0 0 0 0 0 0 3.8724 3.6163 6.0987 H 0 0 0 0 0 0 4.4517 2.1341 5.3750 H 0 0 0 0 0 0 5.4901 4.0625 3.1754 H 0 0 0 0 0 0 6.9144 4.4955 1.4081 H 0 0 0 0 0 0 8.9921 5.5056 0.5517 H 0 0 0 0 0 0 10.2614 6.3316 4.5934 H 0 0 0 0 0 0 8.2017 5.3411 5.4602 H 0 0 0 0 0 0 11.4054 7.4011 2.6454 H 0 0 0 0 0 0 11.8352 5.8517 1.9095 H 0 0 0 0 0 0 10.9003 7.0420 0.9945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01806505 > 3.91309 > 9.3608e-05 > 1 > ZINC01806505-1822 $$$$ ZINC01807174 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.4066 -12.9613 -0.2934 C 0 0 0 0 0 0 1.7337 -12.8137 0.2994 N 0 0 0 0 0 0 2.2089 -13.9949 1.0155 C 0 0 0 0 0 0 2.4581 -11.6676 0.2024 C 0 0 0 0 0 0 2.1182 -10.6683 -0.7396 C 0 0 0 0 0 0 2.8699 -9.4820 -0.8407 C 0 0 0 0 0 0 3.9771 -9.2576 0.0031 C 0 0 0 0 0 0 4.3252 -10.2512 0.9386 C 0 0 0 0 0 0 3.5761 -11.4395 1.0389 C 0 0 0 0 0 0 4.7988 -8.0370 -0.0747 C 0 0 0 0 0 0 4.4239 -6.7392 -0.1761 C 0 0 0 0 0 0 5.3059 -5.6050 -0.3261 C 0 0 0 0 0 0 6.6498 -5.6068 -0.3483 C 0 0 0 0 0 0 4.5117 -4.5013 -0.4213 N 0 0 0 0 0 0 4.7913 -3.5846 -0.0983 H 0 0 0 0 0 0 3.1841 -4.8658 -0.2606 N 0 0 0 0 0 0 3.0611 -6.2043 -0.1043 C 0 0 0 0 0 0 2.0062 -6.8071 0.0861 O 0 0 0 0 0 0 2.1723 -3.8698 -0.2219 C 0 0 0 0 0 0 2.5012 -2.5756 -0.3312 N 0 0 0 0 0 0 1.3942 -1.7130 -0.2601 C 0 0 0 0 0 0 0.2166 -2.4078 -0.0991 C 0 0 0 0 0 0 0.4445 -4.1350 -0.0309 S 0 0 0 0 0 0 1.5720 -0.2503 -0.3460 C 0 0 0 0 0 0 0.6246 0.5853 0.2894 C 0 0 0 0 0 0 0.7347 1.9879 0.2252 C 0 0 0 0 0 0 1.7974 2.5767 -0.4830 C 0 0 0 0 0 0 2.7476 1.7610 -1.1235 C 0 0 0 0 0 0 2.6417 0.3582 -1.0586 C 0 0 0 0 0 0 3.5872 -0.3863 -1.7014 O 0 0 0 0 0 0 0.4854 -13.1214 -1.3694 H 0 0 0 0 0 0 -0.1419 -13.8020 0.1333 H 0 0 0 0 0 0 -0.1957 -12.0681 -0.1211 H 0 0 0 0 0 0 3.2588 -14.1878 0.7910 H 0 0 0 0 0 0 2.1062 -13.8545 2.0922 H 0 0 0 0 0 0 1.6542 -14.8921 0.7383 H 0 0 0 0 0 0 1.2816 -10.7954 -1.4084 H 0 0 0 0 0 0 2.5872 -8.7438 -1.5761 H 0 0 0 0 0 0 5.1698 -10.1033 1.5950 H 0 0 0 0 0 0 3.8715 -12.1652 1.7803 H 0 0 0 0 0 0 5.8552 -8.2460 -0.1301 H 0 0 0 0 0 0 7.2238 -6.5171 -0.2593 H 0 0 0 0 0 0 7.2077 -4.6884 -0.4618 H 0 0 0 0 0 0 -0.7821 -2.0061 -0.0241 H 0 0 0 0 0 0 -0.1946 0.1521 0.8431 H 0 0 0 0 0 0 0.0041 2.6121 0.7198 H 0 0 0 0 0 0 1.8860 3.6522 -0.5364 H 0 0 0 0 0 0 3.5636 2.2122 -1.6693 H 0 0 0 0 0 0 3.4469 -1.3073 -1.5065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC01807174 > 42.5664 > 8.92429e-05 > 1 > ZINC01807174-1823 $$$$ ZINC01810749 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.8898 7.8629 -0.6871 C 0 0 0 0 0 0 -5.7086 8.2272 -1.5583 C 0 0 0 0 0 0 -5.0119 9.4314 -1.3830 C 0 0 0 0 0 0 -3.9282 9.6559 -2.2454 C 0 0 0 0 0 0 -3.5859 8.7721 -3.1922 N 0 0 0 0 0 0 -4.3032 7.6592 -3.2401 C 0 0 0 0 0 0 -5.3585 7.3381 -2.4991 N 0 0 0 0 0 0 -3.8490 6.4870 -4.4921 S 0 0 0 0 0 0 -3.6764 4.9957 -3.5486 C 0 0 0 0 0 0 -4.0489 3.7483 -3.8193 C 0 0 0 0 0 0 -3.7040 2.9584 -2.6486 C 0 0 0 0 0 0 -3.9038 1.7584 -2.4554 O 0 0 0 0 0 0 -3.1195 3.8073 -1.7795 N 0 0 0 0 0 0 -3.0293 5.0603 -2.2593 C 0 0 0 0 0 0 -2.4714 6.0096 -1.7057 O 0 0 0 0 0 0 -2.4583 3.3666 -0.5498 C 0 0 0 0 0 0 -1.0582 2.8332 -0.8049 C 0 0 0 0 0 0 -0.8521 1.4552 -1.0243 C 0 0 0 0 0 0 0.4434 0.9663 -1.2813 C 0 0 0 0 0 0 1.5361 1.8539 -1.3235 C 0 0 0 0 0 0 1.3322 3.2314 -1.1118 C 0 0 0 0 0 0 0.0368 3.7206 -0.8549 C 0 0 0 0 0 0 -4.7337 3.3007 -4.9496 N 0 0 0 0 0 0 -4.6250 2.1246 -5.6068 C 0 0 0 0 0 0 -3.5115 1.2633 -5.4667 C 0 0 0 0 0 0 -3.4413 0.0616 -6.1978 C 0 0 0 0 0 0 -4.4748 -0.2888 -7.0865 C 0 0 0 0 0 0 -5.5785 0.5706 -7.2468 C 0 0 0 0 0 0 -5.6476 1.7717 -6.5138 C 0 0 0 0 0 0 -6.5842 0.2491 -8.1113 O 0 0 0 0 0 0 -3.0936 10.9140 -2.1620 C 0 0 0 0 0 0 -7.5916 7.2297 -1.2307 H 0 0 0 0 0 0 -6.5494 7.3205 0.1946 H 0 0 0 0 0 0 -7.4215 8.7566 -0.3614 H 0 0 0 0 0 0 -5.2899 10.1449 -0.6208 H 0 0 0 0 0 0 -3.0578 2.5938 -0.0654 H 0 0 0 0 0 0 -2.4052 4.1861 0.1693 H 0 0 0 0 0 0 -1.6898 0.7718 -1.0043 H 0 0 0 0 0 0 0.5970 -0.0898 -1.4488 H 0 0 0 0 0 0 2.5297 1.4790 -1.5214 H 0 0 0 0 0 0 2.1684 3.9143 -1.1487 H 0 0 0 0 0 0 -0.1166 4.7801 -0.7013 H 0 0 0 0 0 0 -5.3125 3.9889 -5.4081 H 0 0 0 0 0 0 -2.6950 1.5098 -4.8047 H 0 0 0 0 0 0 -2.5892 -0.5905 -6.0749 H 0 0 0 0 0 0 -4.4066 -1.2138 -7.6401 H 0 0 0 0 0 0 -6.5036 2.4160 -6.6494 H 0 0 0 0 0 0 -6.4679 -0.5851 -8.5390 H 0 0 0 0 0 0 -3.4284 11.6356 -2.9067 H 0 0 0 0 0 0 -3.1711 11.3703 -1.1755 H 0 0 0 0 0 0 -2.0434 10.6880 -2.3496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01810749 > -99.8281 > 9.7005e-05 > 1 > ZINC01810749-1824 $$$$ ZINC01811193 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.3767 2.1241 -3.4591 C 0 0 0 0 0 0 5.4905 0.9308 -3.1466 C 0 0 0 0 0 0 4.4359 0.9826 -2.3061 C 0 0 0 0 0 0 3.6013 -0.0638 -1.9868 N 0 0 0 0 0 0 3.6733 -1.0123 -2.3352 H 0 0 0 0 0 0 2.5721 0.1857 -1.0973 N 0 0 0 0 0 0 1.7102 -0.8372 -0.7373 C 0 0 0 0 0 0 1.8909 -2.0069 -1.2543 N 0 0 0 0 0 0 0.6787 -0.4041 0.2109 C 0 0 0 0 0 0 -0.3083 -1.2212 0.6807 C 0 0 0 0 0 0 -0.6605 -2.6093 0.5681 C 0 0 0 0 0 0 -1.8603 -3.2428 0.7397 C 0 0 0 0 0 0 -1.6306 -4.6269 0.5038 C 0 0 0 0 0 0 -0.3053 -4.7519 0.1968 C 0 0 0 0 0 0 0.2884 -3.5235 0.2298 O 0 0 0 0 0 0 0.5368 -5.8929 -0.1496 C 0 0 0 0 0 0 -0.0097 -7.1936 -0.2166 C 0 0 0 0 0 0 0.7968 -8.2985 -0.5521 C 0 0 0 0 0 0 2.1731 -8.1266 -0.8293 C 0 0 0 0 0 0 2.7199 -6.8268 -0.7621 C 0 0 0 0 0 0 1.9124 -5.7233 -0.4262 C 0 0 0 0 0 0 3.0569 -9.2727 -1.1882 C 0 0 0 0 0 0 4.2592 -9.1571 -1.4352 O 0 0 0 0 0 0 2.4078 -10.4522 -1.2158 O 0 0 0 0 0 0 3.1252 -11.6287 -1.5427 C 0 0 0 0 0 0 0.6563 1.0193 0.6721 C 0 0 0 0 0 0 -0.1896 1.4378 1.4632 O 0 0 0 0 0 0 1.6271 1.9112 0.1935 N 0 0 0 0 0 0 2.5192 1.4845 -0.6429 C 0 0 0 0 0 0 3.8786 2.4114 -1.4157 S 0 0 0 0 0 0 5.9005 -0.3402 -3.8711 C 0 0 0 0 0 0 7.4076 1.9074 -3.1786 H 0 0 0 0 0 0 6.3541 2.3364 -4.5281 H 0 0 0 0 0 0 6.0764 3.0309 -2.9364 H 0 0 0 0 0 0 1.2057 -2.6576 -0.8798 H 0 0 0 0 0 0 -1.0114 -0.7566 1.3571 H 0 0 0 0 0 0 -2.7935 -2.7680 1.0063 H 0 0 0 0 0 0 -2.3450 -5.4344 0.5495 H 0 0 0 0 0 0 -1.0571 -7.3608 -0.0115 H 0 0 0 0 0 0 0.3442 -9.2788 -0.5939 H 0 0 0 0 0 0 3.7694 -6.6695 -0.9698 H 0 0 0 0 0 0 2.3697 -4.7443 -0.3853 H 0 0 0 0 0 0 3.9313 -11.8028 -0.8287 H 0 0 0 0 0 0 2.4576 -12.4898 -1.5203 H 0 0 0 0 0 0 3.5555 -11.5559 -2.5424 H 0 0 0 0 0 0 5.8675 -0.1833 -4.9495 H 0 0 0 0 0 0 6.9206 -0.6129 -3.5996 H 0 0 0 0 0 0 5.2584 -1.1894 -3.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01811193 > 11.4228 > 9.34949e-05 > 1 > ZINC01811193-1825 $$$$ ZINC01816672 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.6630 1.5287 2.7770 C 0 0 0 0 0 0 -3.4218 1.1210 2.0000 C 0 0 0 0 0 0 -2.6052 0.0903 2.5117 C 0 0 0 0 0 0 -1.4537 -0.3194 1.8152 C 0 0 0 0 0 0 -1.1100 0.3031 0.6022 C 0 0 0 0 0 0 -1.9184 1.3318 0.0837 C 0 0 0 0 0 0 -3.0858 1.7431 0.7706 C 0 0 0 0 0 0 -3.9175 2.7949 0.2985 N 0 0 0 0 0 0 -4.1481 3.1919 -0.9686 C 0 0 0 0 0 0 -3.5786 2.7274 -1.9534 O 0 0 0 0 0 0 -5.1789 4.3096 -1.1621 C 0 0 0 0 0 0 -6.5876 3.7897 -1.0449 C 0 0 0 0 0 0 -7.4178 3.6622 -2.0151 N 0 0 0 0 0 0 -8.5739 3.1529 -1.6018 N 0 0 0 0 0 0 -9.3166 2.9875 -2.2677 H 0 0 0 0 0 0 -8.7237 2.7950 -0.2746 C 0 0 0 0 0 0 -9.7923 2.2149 0.1758 N 0 0 0 0 0 0 -9.7766 1.7859 1.4933 C 0 0 0 0 0 0 -10.5876 2.1564 2.3390 O 0 0 0 0 0 0 -8.8669 0.8186 1.7348 N 0 0 0 0 0 0 -8.3104 0.4157 2.9772 C 0 0 0 0 0 0 -7.6379 -0.8216 3.0173 C 0 0 0 0 0 0 -7.0201 -1.2542 4.2047 C 0 0 0 0 0 0 -7.0591 -0.4488 5.3586 C 0 0 0 0 0 0 -7.7187 0.8047 5.3327 C 0 0 0 0 0 0 -8.3384 1.2249 4.1380 C 0 0 0 0 0 0 -7.7903 1.6641 6.4074 O 0 0 0 0 0 0 -7.2328 1.2411 7.6430 C 0 0 0 0 0 0 -7.1930 3.3094 0.5512 S 0 0 0 0 0 0 -4.6328 2.5875 3.0333 H 0 0 0 0 0 0 -5.5584 1.3341 2.1871 H 0 0 0 0 0 0 -4.7553 0.9665 3.7067 H 0 0 0 0 0 0 -2.8584 -0.3951 3.4432 H 0 0 0 0 0 0 -0.8327 -1.1097 2.2120 H 0 0 0 0 0 0 -0.2240 -0.0052 0.0666 H 0 0 0 0 0 0 -1.6208 1.7992 -0.8434 H 0 0 0 0 0 0 -4.4919 3.2246 1.0043 H 0 0 0 0 0 0 -5.0060 5.0999 -0.4320 H 0 0 0 0 0 0 -5.0289 4.7591 -2.1446 H 0 0 0 0 0 0 -8.4654 0.3911 0.9151 H 0 0 0 0 0 0 -7.5938 -1.4499 2.1392 H 0 0 0 0 0 0 -6.5126 -2.2074 4.2296 H 0 0 0 0 0 0 -6.5717 -0.8137 6.2496 H 0 0 0 0 0 0 -8.8245 2.1888 4.1310 H 0 0 0 0 0 0 -6.1562 1.0864 7.5621 H 0 0 0 0 0 0 -7.3988 2.0125 8.3949 H 0 0 0 0 0 0 -7.7050 0.3252 8.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01816672 > 4.54001 > 7.79342e-05 > 1 > ZINC01816672-1826 $$$$ ZINC01819334 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.8066 1.9082 0.4588 C 0 0 0 0 0 0 -3.1577 3.1683 0.9935 C 0 0 0 0 0 0 -2.7410 3.2364 2.3378 C 0 0 0 0 0 0 -2.1354 4.4084 2.8269 C 0 0 0 0 0 0 -1.9523 5.5161 1.9777 C 0 0 0 0 0 0 -2.3813 5.4670 0.6340 C 0 0 0 0 0 0 -2.9746 4.2785 0.1436 C 0 0 0 0 0 0 -2.1679 6.6275 -0.1572 N 0 0 0 0 0 0 -2.8014 7.0207 -1.2791 C 0 0 0 0 0 0 -3.6553 6.3585 -1.8644 O 0 0 0 0 0 0 -2.4056 8.3927 -1.8344 C 0 0 0 0 0 0 -3.3496 9.4759 -1.3768 C 0 0 0 0 0 0 -3.9212 10.3239 -2.1521 N 0 0 0 0 0 0 -4.7018 11.1567 -1.4717 N 0 0 0 0 0 0 -5.2334 11.8629 -1.9620 H 0 0 0 0 0 0 -4.8369 11.0025 -0.1043 C 0 0 0 0 0 0 -5.6372 11.7433 0.5984 N 0 0 0 0 0 0 -5.8218 11.4434 1.9416 C 0 0 0 0 0 0 -5.7211 12.2834 2.8327 O 0 0 0 0 0 0 -6.2549 10.1868 2.1709 N 0 0 0 0 0 0 -6.1616 9.4137 3.3543 C 0 0 0 0 0 0 -6.2647 9.9599 4.6541 C 0 0 0 0 0 0 -6.1798 9.1196 5.7794 C 0 0 0 0 0 0 -6.0009 7.7344 5.6112 C 0 0 0 0 0 0 -5.9112 7.1855 4.3175 C 0 0 0 0 0 0 -5.9942 8.0212 3.1763 C 0 0 0 0 0 0 -5.9119 7.5618 1.8759 O 0 0 0 0 0 0 -5.7635 6.1662 1.6601 C 0 0 0 0 0 0 -3.7099 9.6565 0.3532 S 0 0 0 0 0 0 -4.8920 2.0104 0.4707 H 0 0 0 0 0 0 -3.4918 1.7182 -0.5679 H 0 0 0 0 0 0 -3.5360 1.0392 1.0592 H 0 0 0 0 0 0 -2.8796 2.3908 2.9966 H 0 0 0 0 0 0 -1.8124 4.4586 3.8566 H 0 0 0 0 0 0 -1.4925 6.4087 2.3763 H 0 0 0 0 0 0 -3.2950 4.1985 -0.8846 H 0 0 0 0 0 0 -1.5230 7.2956 0.2322 H 0 0 0 0 0 0 -1.3856 8.6410 -1.5426 H 0 0 0 0 0 0 -2.4091 8.3337 -2.9234 H 0 0 0 0 0 0 -6.4023 9.6234 1.3466 H 0 0 0 0 0 0 -6.4217 11.0167 4.8066 H 0 0 0 0 0 0 -6.2588 9.5400 6.7715 H 0 0 0 0 0 0 -5.9388 7.0899 6.4760 H 0 0 0 0 0 0 -5.7801 6.1185 4.2267 H 0 0 0 0 0 0 -4.8656 5.7788 2.1409 H 0 0 0 0 0 0 -6.6312 5.6145 2.0235 H 0 0 0 0 0 0 -5.6704 5.9742 0.5909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01819334 > -1.33292 > 0.000101767 > 1 > ZINC01819334-1827 $$$$ ZINC01821687 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5259 1.4513 -0.5712 C 0 0 0 0 0 0 -2.9125 2.4701 0.3673 C 0 0 0 0 0 0 -2.7114 2.1521 1.7250 C 0 0 0 0 0 0 -2.1432 3.1033 2.5919 C 0 0 0 0 0 0 -1.7705 4.3701 2.1039 C 0 0 0 0 0 0 -1.9547 4.6982 0.7434 C 0 0 0 0 0 0 -2.5370 3.7387 -0.1210 C 0 0 0 0 0 0 -1.5686 6.0056 0.3374 N 0 0 0 0 0 0 -1.4249 6.5161 -0.9014 C 0 0 0 0 0 0 -1.5288 5.8667 -1.9391 O 0 0 0 0 0 0 -1.0595 8.0000 -0.9878 C 0 0 0 0 0 0 -2.2847 8.8721 -0.9257 C 0 0 0 0 0 0 -2.7768 9.5250 -1.9142 N 0 0 0 0 0 0 -3.8589 10.2059 -1.5556 N 0 0 0 0 0 0 -4.3492 10.7665 -2.2393 H 0 0 0 0 0 0 -4.3124 10.1320 -0.2516 C 0 0 0 0 0 0 -5.3720 10.7676 0.1411 N 0 0 0 0 0 0 -5.8206 10.5950 1.4423 C 0 0 0 0 0 0 -6.0772 11.5370 2.1885 O 0 0 0 0 0 0 -6.0971 9.3155 1.7726 N 0 0 0 0 0 0 -6.3726 8.7663 3.0537 C 0 0 0 0 0 0 -7.0170 7.5141 3.0971 C 0 0 0 0 0 0 -7.2927 6.9007 4.3327 C 0 0 0 0 0 0 -6.9172 7.5281 5.5356 C 0 0 0 0 0 0 -6.2542 8.7798 5.5115 C 0 0 0 0 0 0 -5.9850 9.3849 4.2668 C 0 0 0 0 0 0 -5.8390 9.4577 6.6374 O 0 0 0 0 0 0 -6.1450 8.9006 7.9070 C 0 0 0 0 0 0 -3.1351 9.0603 0.6212 S 0 0 0 0 0 0 -4.1280 0.7246 -0.0253 H 0 0 0 0 0 0 -4.1700 1.9392 -1.3035 H 0 0 0 0 0 0 -2.7422 0.9156 -1.1074 H 0 0 0 0 0 0 -2.9927 1.1808 2.1065 H 0 0 0 0 0 0 -1.9926 2.8600 3.6335 H 0 0 0 0 0 0 -1.3370 5.0843 2.7885 H 0 0 0 0 0 0 -2.7117 3.9557 -1.1640 H 0 0 0 0 0 0 -1.3698 6.6407 1.0928 H 0 0 0 0 0 0 -0.3686 8.2628 -0.1872 H 0 0 0 0 0 0 -0.5265 8.1741 -1.9234 H 0 0 0 0 0 0 -6.0851 8.6592 1.0083 H 0 0 0 0 0 0 -7.3119 7.0180 2.1837 H 0 0 0 0 0 0 -7.7941 5.9444 4.3578 H 0 0 0 0 0 0 -7.1448 7.0259 6.4632 H 0 0 0 0 0 0 -5.4656 10.3310 4.2670 H 0 0 0 0 0 0 -5.6631 7.9317 8.0434 H 0 0 0 0 0 0 -5.7766 9.5645 8.6889 H 0 0 0 0 0 0 -7.2216 8.7931 8.0464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01821687 > 9.90862 > 0.000121662 > 1 > ZINC01821687-1828 $$$$ ZINC01831222 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5929 5.2416 2.8503 C 0 0 0 0 0 0 -4.3747 4.5101 2.3258 C 0 0 0 0 0 0 -3.1158 5.1427 2.3233 C 0 0 0 0 0 0 -1.9821 4.4669 1.8327 C 0 0 0 0 0 0 -2.0976 3.1489 1.3290 C 0 0 0 0 0 0 -3.3602 2.5186 1.3436 C 0 0 0 0 0 0 -4.4934 3.1952 1.8342 C 0 0 0 0 0 0 -1.0001 2.3937 0.8336 N 0 0 0 0 0 0 0.1958 2.8191 0.3841 C 0 0 0 0 0 0 0.5475 3.9957 0.3395 O 0 0 0 0 0 0 1.1625 1.7394 -0.1030 C 0 0 0 0 0 0 0.7126 1.1717 -1.4189 C 0 0 0 0 0 0 0.0103 0.1063 -1.5542 N 0 0 0 0 0 0 -0.2517 -0.1356 -2.8328 N 0 0 0 0 0 0 -0.7776 -0.9577 -3.0977 H 0 0 0 0 0 0 0.2119 0.7327 -3.8047 C 0 0 0 0 0 0 -0.0385 0.5293 -5.0608 N 0 0 0 0 0 0 0.3688 1.4367 -6.0326 C 0 0 0 0 0 0 0.8192 1.0707 -7.1154 O 0 0 0 0 0 0 0.0852 2.7305 -5.7694 N 0 0 0 0 0 0 0.4842 3.9142 -6.4507 C 0 0 0 0 0 0 1.5210 3.9424 -7.4154 C 0 0 0 0 0 0 1.8834 5.1509 -8.0393 C 0 0 0 0 0 0 1.2228 6.3451 -7.7013 C 0 0 0 0 0 0 0.2023 6.3306 -6.7334 C 0 0 0 0 0 0 -0.1678 5.1235 -6.1035 C 0 0 0 0 0 0 -1.2678 5.1439 -5.0552 C 0 0 0 0 0 0 1.1482 2.0121 -2.9178 S 0 0 0 0 0 0 -6.3218 4.5425 3.2611 H 0 0 0 0 0 0 -5.3166 5.9408 3.6401 H 0 0 0 0 0 0 -6.0695 5.8027 2.0461 H 0 0 0 0 0 0 -3.0102 6.1501 2.6993 H 0 0 0 0 0 0 -1.0325 4.9800 1.8598 H 0 0 0 0 0 0 -3.4753 1.5112 0.9714 H 0 0 0 0 0 0 -5.4537 2.7002 1.8306 H 0 0 0 0 0 0 -1.1665 1.4041 0.7364 H 0 0 0 0 0 0 1.2407 0.9526 0.6475 H 0 0 0 0 0 0 2.1589 2.1705 -0.2052 H 0 0 0 0 0 0 -0.4715 2.8895 -4.9467 H 0 0 0 0 0 0 2.0643 3.0516 -7.6891 H 0 0 0 0 0 0 2.6735 5.1595 -8.7757 H 0 0 0 0 0 0 1.5023 7.2726 -8.1798 H 0 0 0 0 0 0 -0.2939 7.2549 -6.4757 H 0 0 0 0 0 0 -0.8739 4.8391 -4.0852 H 0 0 0 0 0 0 -1.6954 6.1406 -4.9447 H 0 0 0 0 0 0 -2.0733 4.4645 -5.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01831222 > -3.09992 > 0.000104555 > 1 > ZINC01831222-1829 $$$$ ZINC01837896 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.8417 0.0148 -0.7165 C 0 0 0 0 0 0 -0.5313 0.7728 -0.5857 C 0 0 0 0 0 0 0.5783 0.3427 -1.3425 C 0 0 0 0 0 0 1.8115 1.0081 -1.2375 C 0 0 0 0 0 0 1.9424 2.1079 -0.3734 C 0 0 0 0 0 0 0.8419 2.5573 0.3847 C 0 0 0 0 0 0 -0.4088 1.8898 0.2803 C 0 0 0 0 0 0 -1.6165 2.3569 1.0871 C 0 0 0 0 0 0 1.0148 3.6030 1.2170 N 0 0 0 0 0 0 1.1922 3.3223 2.6408 C 0 0 0 0 0 0 2.6348 3.4339 3.1384 C 0 0 0 0 0 0 3.2872 2.4215 3.3926 O 0 0 0 0 0 0 3.1397 4.6615 3.2961 N 0 0 0 0 0 0 4.4591 4.8438 3.6928 N 0 0 0 0 0 0 5.1862 5.9775 3.3648 C 0 0 0 0 0 0 4.6678 7.0318 2.7059 C 0 0 0 0 0 0 6.6118 5.9191 3.7394 C 0 0 0 0 0 0 7.0046 5.3832 4.9877 C 0 0 0 0 0 0 8.3648 5.3370 5.3526 C 0 0 0 0 0 0 9.3468 5.8295 4.4744 C 0 0 0 0 0 0 8.9681 6.3701 3.2324 C 0 0 0 0 0 0 7.6076 6.4172 2.8687 C 0 0 0 0 0 0 10.6533 5.7853 4.8247 F 0 0 0 0 0 0 1.3129 5.2250 0.6884 S 0 0 0 0 0 0 1.0318 6.0887 1.8439 O 0 0 0 0 0 0 2.6381 5.2196 0.0599 O 0 0 0 0 0 0 0.0434 5.4937 -0.5819 C 0 0 0 0 0 0 -2.2267 -0.2646 0.2645 H 0 0 0 0 0 0 -2.5876 0.6269 -1.2237 H 0 0 0 0 0 0 -1.7147 -0.9023 -1.2925 H 0 0 0 0 0 0 0.4931 -0.5068 -2.0052 H 0 0 0 0 0 0 2.6617 0.6709 -1.8123 H 0 0 0 0 0 0 2.8995 2.6040 -0.2880 H 0 0 0 0 0 0 -1.7679 1.6992 1.9429 H 0 0 0 0 0 0 -1.5069 3.3742 1.4602 H 0 0 0 0 0 0 -2.5210 2.3453 0.4800 H 0 0 0 0 0 0 0.5640 3.9952 3.2242 H 0 0 0 0 0 0 0.8388 2.3167 2.8733 H 0 0 0 0 0 0 2.6233 5.4971 3.0457 H 0 0 0 0 0 0 4.9531 3.9842 3.9126 H 0 0 0 0 0 0 5.2767 7.8886 2.4580 H 0 0 0 0 0 0 3.6338 7.0723 2.3980 H 0 0 0 0 0 0 6.2606 5.0150 5.6790 H 0 0 0 0 0 0 8.6583 4.9277 6.3077 H 0 0 0 0 0 0 9.7242 6.7467 2.5599 H 0 0 0 0 0 0 7.3322 6.8268 1.9080 H 0 0 0 0 0 0 -0.9396 5.3712 -0.1352 H 0 0 0 0 0 0 0.1562 6.5032 -0.9709 H 0 0 0 0 0 0 0.1902 4.7712 -1.3825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01837896 > -75.0848 > 6.181e-05 > 1 > ZINC01837896-1830 $$$$ ZINC01854018 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.2575 -0.2053 0.7381 C 0 0 0 0 0 0 -0.9575 -0.6901 0.2377 N 0 0 0 0 0 0 -0.7471 -2.1606 0.2108 C 0 0 1 0 0 0 0.2805 -2.3891 -0.0807 H 0 0 0 0 0 0 -0.9570 -2.8360 1.5846 C 0 0 0 0 0 0 -1.7030 -4.1387 1.2948 C 0 0 0 0 0 0 -2.5122 -3.8634 0.0300 C 0 0 0 0 0 0 -1.6319 -2.9293 -0.8121 C 0 0 1 0 0 0 -0.9610 -3.5371 -1.4225 H 0 0 0 0 0 0 -2.4432 -2.0504 -1.6603 N 0 0 0 0 0 0 -2.8176 -2.2883 -2.9416 C 0 0 0 0 0 0 -2.5306 -3.7054 -3.7803 S 0 0 0 0 0 0 -3.4193 -1.1649 -3.4103 N 0 0 0 0 0 0 -3.9172 -0.8744 -4.7069 C 0 0 0 0 0 0 -4.7846 -1.7433 -5.4074 C 0 0 0 0 0 0 -5.2823 -1.3773 -6.6710 C 0 0 0 0 0 0 -4.9330 -0.1342 -7.2288 C 0 0 0 0 0 0 -4.0926 0.7467 -6.5211 C 0 0 0 0 0 0 -3.5814 0.3868 -5.2489 C 0 0 0 0 0 0 -2.7697 1.2064 -4.4882 O 0 0 0 0 0 0 -2.1893 2.3361 -5.1257 C 0 0 0 0 0 0 0.0523 0.1632 -0.0781 C 0 0 0 0 0 0 1.2192 -0.1903 -0.2331 O 0 0 0 0 0 0 -0.2819 1.6178 -0.2659 C 0 0 0 0 0 0 -1.1645 2.0331 -1.2879 C 0 0 0 0 0 0 -1.4513 3.4008 -1.4674 C 0 0 0 0 0 0 -0.8438 4.3797 -0.6469 C 0 0 0 0 0 0 0.0613 3.9593 0.3555 C 0 0 0 0 0 0 0.3459 2.5910 0.5391 C 0 0 0 0 0 0 -1.1425 5.8137 -0.8408 N 0 3 0 0 0 0 -0.6104 6.6237 -0.0887 O 0 0 0 0 0 0 -1.9124 6.1263 -1.7439 O 0 5 0 0 0 0 -2.7853 0.3960 -0.0004 H 0 0 0 0 0 0 -2.9322 -1.0181 1.0056 H 0 0 0 0 0 0 -2.1155 0.4052 1.6313 H 0 0 0 0 0 0 -0.0078 -3.0232 2.0888 H 0 0 0 0 0 0 -1.5488 -2.2268 2.2665 H 0 0 0 0 0 0 -0.9827 -4.9336 1.0948 H 0 0 0 0 0 0 -2.3253 -4.4629 2.1298 H 0 0 0 0 0 0 -2.7708 -4.7783 -0.5055 H 0 0 0 0 0 0 -3.4467 -3.3704 0.3012 H 0 0 0 0 0 0 -2.7052 -1.1755 -1.2406 H 0 0 0 0 0 0 -3.3234 -0.3371 -2.8482 H 0 0 0 0 0 0 -5.0713 -2.6946 -4.9831 H 0 0 0 0 0 0 -5.9340 -2.0508 -7.2088 H 0 0 0 0 0 0 -5.3168 0.1477 -8.1987 H 0 0 0 0 0 0 -3.8609 1.6979 -6.9745 H 0 0 0 0 0 0 -2.9418 3.0910 -5.3569 H 0 0 0 0 0 0 -1.4578 2.7927 -4.4596 H 0 0 0 0 0 0 -1.6651 2.0561 -6.0408 H 0 0 0 0 0 0 -1.6161 1.3044 -1.9460 H 0 0 0 0 0 0 -2.1361 3.7015 -2.2476 H 0 0 0 0 0 0 0.5480 4.6910 0.9849 H 0 0 0 0 0 0 1.0516 2.2855 1.2998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC01854018 > 3_S_2_8_5_4 > 8_R_10_3_7_9 > 44.5084 > 0.000106857 > 1 > 3_S_2_8_5_4 > 8_R_10_3_7_9 > 3_S_2_8_5_4 > 8_R_10_3_7_9 > ZINC01854018-1831 $$$$ ZINC01862815 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.9241 7.8791 -1.4940 C 0 0 0 0 0 0 -1.8168 6.4632 -1.5156 O 0 0 0 0 0 0 -2.7884 5.7273 -0.8745 C 0 0 0 0 0 0 -3.8992 6.2851 -0.2003 C 0 0 0 0 0 0 -4.8481 5.4508 0.4197 C 0 0 0 0 0 0 -4.7040 4.0413 0.3951 C 0 0 0 0 0 0 -3.5810 3.4820 -0.2621 C 0 0 0 0 0 0 -2.6503 4.3284 -0.9048 C 0 0 0 0 0 0 -3.3986 2.0163 -0.2897 C 0 0 0 0 0 0 -2.3338 1.3681 0.0642 N 0 0 0 0 0 0 -1.2361 1.9943 0.6246 N 0 0 0 0 0 0 -0.1052 2.0718 -0.1499 C 0 0 0 0 0 0 -0.0083 1.7101 -1.3270 O 0 0 0 0 0 0 1.0442 2.6832 0.5154 C 0 0 0 0 0 0 1.0127 3.1140 1.7861 C 0 0 0 0 0 0 2.2857 3.6631 2.1305 C 0 0 0 0 0 0 2.8694 4.2572 3.2708 C 0 0 0 0 0 0 4.2062 4.7015 3.2471 C 0 0 0 0 0 0 4.9859 4.5599 2.0819 C 0 0 0 0 0 0 4.4325 3.9714 0.9278 C 0 0 0 0 0 0 3.0987 3.5291 0.9531 C 0 0 0 0 0 0 2.2978 2.9245 -0.0105 N 0 0 0 0 0 0 2.5315 2.6755 -0.9616 H 0 0 0 0 0 0 4.8912 5.4238 4.6541 Cl 0 0 0 0 0 0 -0.1854 2.9625 2.5058 N 0 0 0 0 0 0 -0.2347 3.2624 3.4678 H 0 0 0 0 0 0 -1.2916 2.4023 1.9530 C 0 0 0 0 0 0 -2.2964 2.2889 2.6538 O 0 0 0 0 0 0 -5.6111 3.1811 0.9812 O 0 0 0 0 0 0 -6.5885 3.7223 1.8575 C 0 0 0 0 0 0 -1.0830 8.3117 -2.0356 H 0 0 0 0 0 0 -2.8391 8.2171 -1.9823 H 0 0 0 0 0 0 -1.8933 8.2659 -0.4745 H 0 0 0 0 0 0 -4.0528 7.3521 -0.1509 H 0 0 0 0 0 0 -5.6863 5.9217 0.9091 H 0 0 0 0 0 0 -1.8153 3.9040 -1.4417 H 0 0 0 0 0 0 -4.2557 1.4298 -0.6216 H 0 0 0 0 0 0 2.2858 4.3725 4.1704 H 0 0 0 0 0 0 6.0101 4.9054 2.0792 H 0 0 0 0 0 0 5.0305 3.8635 0.0356 H 0 0 0 0 0 0 -6.1302 4.3095 2.6547 H 0 0 0 0 0 0 -7.3080 4.3398 1.3187 H 0 0 0 0 0 0 -7.1405 2.9074 2.3256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01862815 > 28.6145 > 0.000106584 > 1 > ZINC01862815-1832 $$$$ ZINC01868097 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1933 3.9241 1.3458 C 0 0 0 0 0 0 1.2426 3.3406 -0.0736 C 0 0 0 0 0 0 1.1146 1.8447 -0.0590 C 0 0 0 0 0 0 0.0037 1.2041 -0.0763 N 0 0 0 0 0 0 0.2041 -0.1079 -0.0508 N 0 0 0 0 0 0 -0.5884 -0.7337 -0.0595 H 0 0 0 0 0 0 1.4994 -0.5955 -0.0093 C 0 0 0 0 0 0 1.7629 -1.8566 0.0188 N 0 0 0 0 0 0 3.3664 -2.2996 0.0675 S 0 0 0 0 0 0 4.0222 -1.9212 -1.1941 O 0 0 0 0 0 0 3.9570 -1.8785 1.3476 O 0 0 0 0 0 0 3.2588 -4.0880 0.0948 C 0 0 0 0 0 0 3.1796 -4.7652 1.3265 C 0 0 0 0 0 0 3.0830 -6.1710 1.3475 C 0 0 0 0 0 0 3.0621 -6.9006 0.1359 C 0 0 0 0 0 0 3.1391 -6.2116 -1.0934 C 0 0 0 0 0 0 3.2360 -4.8059 -1.1161 C 0 0 0 0 0 0 2.9708 -8.2424 0.1175 N 0 0 0 0 0 0 2.7497 -9.1265 1.2535 C 0 0 0 0 0 0 2.8802 -10.5975 0.8976 C 0 0 0 0 0 0 1.8194 -11.4795 1.1915 C 0 0 0 0 0 0 1.9313 -12.8513 0.8938 C 0 0 0 0 0 0 3.1066 -13.3513 0.3026 C 0 0 0 0 0 0 4.1701 -12.4778 0.0057 C 0 0 0 0 0 0 4.0573 -11.1057 0.2992 C 0 0 0 0 0 0 5.0878 -10.2702 -0.0101 O 0 0 0 0 0 0 0.6271 -13.9190 1.2571 Cl 0 0 0 0 0 0 2.5839 0.8539 -0.0059 S 0 0 0 0 0 0 0.2521 3.6819 1.8413 H 0 0 0 0 0 0 2.0056 3.5383 1.9633 H 0 0 0 0 0 0 1.2838 5.0102 1.3215 H 0 0 0 0 0 0 2.1768 3.6255 -0.5585 H 0 0 0 0 0 0 0.4415 3.7696 -0.6764 H 0 0 0 0 0 0 3.1949 -4.2006 2.2475 H 0 0 0 0 0 0 3.0252 -6.6693 2.3034 H 0 0 0 0 0 0 3.1272 -6.7500 -2.0301 H 0 0 0 0 0 0 3.2950 -4.2726 -2.0538 H 0 0 0 0 0 0 2.7943 -8.6699 -0.7841 H 0 0 0 0 0 0 3.4750 -8.9084 2.0391 H 0 0 0 0 0 0 1.7610 -8.9305 1.6715 H 0 0 0 0 0 0 0.9140 -11.1107 1.6501 H 0 0 0 0 0 0 3.1917 -14.4037 0.0764 H 0 0 0 0 0 0 5.0720 -12.8592 -0.4506 H 0 0 0 0 0 0 4.8266 -9.3629 0.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC01868097 > -1.9396 > 7.82156e-05 > 1 > ZINC01868097-1833 $$$$ ZINC01868099 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5915 2.2888 2.8321 C 0 0 0 0 0 0 -4.6385 3.4653 2.6043 C 0 0 0 0 0 0 -3.3727 2.9688 2.2073 O 0 0 0 0 0 0 -2.3718 3.8351 1.9514 C 0 0 0 0 0 0 -2.4953 5.0584 2.0435 O 0 0 0 0 0 0 -1.1050 3.1612 1.5465 C 0 0 0 0 0 0 -1.0023 1.7537 1.4519 C 0 0 0 0 0 0 0.2098 1.1490 1.0665 C 0 0 0 0 0 0 1.3462 1.9330 0.7668 C 0 0 0 0 0 0 1.2417 3.3383 0.8616 C 0 0 0 0 0 0 0.0306 3.9450 1.2469 C 0 0 0 0 0 0 2.6038 1.3050 0.3664 C 0 0 0 0 0 0 3.8125 1.8086 -0.0279 C 0 0 0 0 0 0 4.6526 0.6902 -0.2898 C 0 0 0 0 0 0 3.8971 -0.4226 -0.0481 C 0 0 0 0 0 0 2.6544 -0.0566 0.3727 O 0 0 0 0 0 0 4.1871 -1.8209 -0.1307 C 0 0 0 0 0 0 3.4933 -2.8869 -0.6105 C 0 0 0 0 0 0 2.2003 -2.8423 -1.3567 C 0 0 0 0 0 0 1.5562 -3.8602 -1.7255 N 0 0 0 0 0 0 2.1469 -5.1290 -1.3844 C 0 0 0 0 0 0 3.2531 -5.3368 -0.7811 N 0 0 0 0 0 0 4.0255 -4.2460 -0.3644 C 0 0 0 0 0 0 5.1062 -4.4414 0.1941 O 0 0 0 0 0 0 1.2417 -6.5689 -1.8637 S 0 0 0 0 0 0 1.7473 -1.5967 -1.6951 O 0 0 0 0 0 0 -5.2149 1.6253 3.6110 H 0 0 0 0 0 0 -6.5760 2.6413 3.1394 H 0 0 0 0 0 0 -5.7146 1.7028 1.9211 H 0 0 0 0 0 0 -4.5363 4.0503 3.5196 H 0 0 0 0 0 0 -5.0348 4.1276 1.8331 H 0 0 0 0 0 0 -1.8500 1.1214 1.6731 H 0 0 0 0 0 0 0.2573 0.0707 1.0012 H 0 0 0 0 0 0 2.0904 3.9689 0.6404 H 0 0 0 0 0 0 -0.0244 5.0229 1.3125 H 0 0 0 0 0 0 4.0572 2.8554 -0.1176 H 0 0 0 0 0 0 5.6796 0.6985 -0.6238 H 0 0 0 0 0 0 5.1101 -2.0399 0.3861 H 0 0 0 0 0 0 2.1199 -7.4461 -1.3729 H 0 0 0 0 0 0 0.9286 -1.7674 -2.1340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01868099 > -19.7594 > 0.000107538 > 1 > ZINC01868099-1834 $$$$ ZINC01868735 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2745 10.3634 1.8179 C 0 0 0 0 0 0 -2.4514 9.6569 1.4566 O 0 0 0 0 0 0 -2.3468 8.3168 1.1467 C 0 0 0 0 0 0 -1.1237 7.6025 1.1617 C 0 0 0 0 0 0 -1.0896 6.2352 0.8342 C 0 0 0 0 0 0 -2.2761 5.5546 0.4861 C 0 0 0 0 0 0 -3.4945 6.2648 0.4698 C 0 0 0 0 0 0 -3.5401 7.6433 0.7980 C 0 0 0 0 0 0 -4.7010 8.3895 0.7997 O 0 0 0 0 0 0 -5.9218 7.7528 0.4554 C 0 0 0 0 0 0 -2.2719 4.1246 0.1388 C 0 0 0 0 0 0 -1.1961 3.4219 0.1546 N 0 0 0 0 0 0 -1.3057 2.1091 -0.1926 N 0 0 0 0 0 0 -0.2854 1.2200 -0.2612 C 0 0 0 0 0 0 -0.5864 -0.3349 -0.7645 S 0 0 0 0 0 0 0.8964 1.7922 0.0889 N 0 0 0 0 0 0 2.2364 1.3078 0.0598 C 0 0 0 0 0 0 2.5940 -0.0235 0.3784 C 0 0 0 0 0 0 3.9421 -0.4239 0.3498 C 0 0 0 0 0 0 4.9453 0.5049 0.0219 C 0 0 0 0 0 0 4.5960 1.8406 -0.2614 C 0 0 0 0 0 0 3.2388 2.2632 -0.2377 C 0 0 0 0 0 0 2.8934 3.5523 -0.4826 N 0 0 0 0 0 0 3.8584 4.4415 -0.7771 C 0 0 0 0 0 0 5.2207 4.1072 -0.8327 C 0 0 0 0 0 0 5.5986 2.7802 -0.5682 C 0 0 0 0 0 0 -0.5460 10.3665 1.0061 H 0 0 0 0 0 0 -1.5312 11.4006 2.0333 H 0 0 0 0 0 0 -0.8172 9.9445 2.7153 H 0 0 0 0 0 0 -0.1927 8.0812 1.4216 H 0 0 0 0 0 0 -0.1422 5.7145 0.8523 H 0 0 0 0 0 0 -4.3939 5.7330 0.2014 H 0 0 0 0 0 0 -6.1604 6.9456 1.1492 H 0 0 0 0 0 0 -6.7318 8.4802 0.5068 H 0 0 0 0 0 0 -5.8949 7.3620 -0.5626 H 0 0 0 0 0 0 -3.2224 3.6651 -0.1385 H 0 0 0 0 0 0 -2.2269 1.7791 -0.4430 H 0 0 0 0 0 0 0.8468 2.7997 0.1899 H 0 0 0 0 0 0 1.8450 -0.7502 0.6544 H 0 0 0 0 0 0 4.2012 -1.4478 0.5831 H 0 0 0 0 0 0 5.9786 0.1903 0.0010 H 0 0 0 0 0 0 3.5336 5.4533 -0.9728 H 0 0 0 0 0 0 5.9590 4.8590 -1.0735 H 0 0 0 0 0 0 6.6389 2.4916 -0.5987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01868735 > -7.13265 > 0.000119211 > 1 > ZINC01868735-1835 $$$$ ZINC01877446 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.7181 -4.3762 5.1693 C 0 0 0 0 0 0 9.5913 -5.0599 5.4460 C 0 0 0 0 0 0 9.6120 -6.5046 5.7441 C 0 0 0 0 0 0 8.7809 -7.0411 6.7548 C 0 0 0 0 0 0 8.8070 -8.4186 7.0495 C 0 0 0 0 0 0 9.6679 -9.2749 6.3390 C 0 0 0 0 0 0 10.5042 -8.7519 5.3358 C 0 0 0 0 0 0 10.4782 -7.3740 5.0428 C 0 0 0 0 0 0 9.7003 -10.9610 6.6991 Cl 0 0 0 0 0 0 8.3246 -4.4974 5.4247 N 0 0 0 0 0 0 8.0846 -3.1676 5.0966 N 0 0 0 0 0 0 6.8343 -2.7352 4.9042 C 0 0 0 0 0 0 5.8567 -3.4795 5.0160 O 0 0 0 0 0 0 6.6418 -1.2618 4.5510 C 0 0 0 0 0 0 5.4225 -1.1210 3.7681 N 0 0 0 0 0 0 5.3450 -0.5704 2.5552 C 0 0 0 0 0 0 6.2762 0.0410 2.0364 O 0 0 0 0 0 0 4.0128 -0.6909 1.8768 C 0 0 0 0 0 0 3.2086 -1.8542 2.0459 C 0 0 0 0 0 0 1.9595 -1.9737 1.3935 C 0 0 0 0 0 0 1.5471 -0.9149 0.5703 C 0 0 0 0 0 0 2.3273 0.2079 0.3903 C 0 0 0 0 0 0 3.5708 0.3514 1.0250 C 0 0 0 0 0 0 1.7009 1.0660 -0.4538 O 0 0 0 0 0 0 0.4926 0.4433 -0.8070 C 0 0 0 0 0 0 0.4063 -0.7979 -0.1549 O 0 0 0 0 0 0 11.6817 -4.8650 5.1869 H 0 0 0 0 0 0 10.7175 -3.3260 4.9243 H 0 0 0 0 0 0 8.1259 -6.3952 7.3213 H 0 0 0 0 0 0 8.1698 -8.8195 7.8240 H 0 0 0 0 0 0 11.1650 -9.4095 4.7904 H 0 0 0 0 0 0 11.1206 -6.9895 4.2644 H 0 0 0 0 0 0 7.4968 -5.0837 5.4834 H 0 0 0 0 0 0 8.8990 -2.5800 5.0021 H 0 0 0 0 0 0 7.5176 -0.8886 4.0167 H 0 0 0 0 0 0 6.5475 -0.6819 5.4690 H 0 0 0 0 0 0 4.6249 -1.6406 4.1034 H 0 0 0 0 0 0 3.5488 -2.6708 2.6672 H 0 0 0 0 0 0 1.3428 -2.8518 1.5155 H 0 0 0 0 0 0 4.1724 1.2349 0.8661 H 0 0 0 0 0 0 0.4620 0.2920 -1.8867 H 0 0 0 0 0 0 -0.3452 1.0738 -0.5070 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01877446 > -24.0148 > 0.000126983 > 1 > ZINC01877446-1836 $$$$ ZINC01881665 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2663 -1.2976 0.9247 C 0 0 0 0 0 0 -2.5885 -0.3058 -0.2006 C 0 0 0 0 0 0 -2.4482 1.0848 0.2370 N 0 0 0 0 0 0 -3.7093 1.6543 0.7160 C 0 0 0 0 0 0 -4.4608 2.4012 -0.3935 C 0 0 0 0 0 0 -1.2690 1.7716 0.2057 C 0 0 0 0 0 0 -0.0490 1.1206 -0.1054 C 0 0 0 0 0 0 1.1675 1.8278 -0.1372 C 0 0 0 0 0 0 1.1858 3.2050 0.1410 C 0 0 0 0 0 0 2.4186 3.9831 0.1213 C 0 0 0 0 0 0 2.4286 5.3033 0.3890 C 0 0 0 0 0 0 1.1432 5.9758 0.6930 C 0 0 0 0 0 0 1.0069 7.2353 0.9394 N 0 0 0 0 0 0 -0.2274 7.7275 1.2056 N 0 0 0 0 0 0 -0.4645 9.0059 1.5245 C 0 0 0 0 0 0 0.4228 9.8530 1.6155 O 0 0 0 0 0 0 -1.9099 9.3344 1.7622 C 0 0 0 0 0 0 -2.8660 8.9845 0.7790 C 0 0 0 0 0 0 -4.2281 9.2934 0.9580 C 0 0 0 0 0 0 -4.6482 9.9593 2.1233 C 0 0 0 0 0 0 -3.7056 10.3139 3.1063 C 0 0 0 0 0 0 -2.3401 10.0081 2.9356 C 0 0 0 0 0 0 -1.2517 10.4380 4.2102 Cl 0 0 0 0 0 0 -0.0369 5.2342 0.7275 O 0 0 0 0 0 0 -0.0105 3.8809 0.4520 C 0 0 0 0 0 0 -1.2222 3.1615 0.4831 C 0 0 0 0 0 0 3.7034 6.0568 0.3443 C 0 0 0 0 0 0 4.7563 5.5629 -0.0446 O 0 0 0 0 0 0 3.7497 7.3195 0.7612 N 0 0 0 0 0 0 -1.2464 -1.1786 1.2897 H 0 0 0 0 0 0 -2.9384 -1.1632 1.7723 H 0 0 0 0 0 0 -2.3753 -2.3248 0.5767 H 0 0 0 0 0 0 -3.6067 -0.4815 -0.5516 H 0 0 0 0 0 0 -1.9594 -0.4956 -1.0708 H 0 0 0 0 0 0 -4.3473 0.8603 1.1079 H 0 0 0 0 0 0 -3.5300 2.3107 1.5680 H 0 0 0 0 0 0 -3.8721 3.2230 -0.8003 H 0 0 0 0 0 0 -4.7083 1.7327 -1.2184 H 0 0 0 0 0 0 -5.3945 2.8172 -0.0149 H 0 0 0 0 0 0 -0.0145 0.0640 -0.3184 H 0 0 0 0 0 0 2.0840 1.3076 -0.3745 H 0 0 0 0 0 0 3.3367 3.4625 -0.1163 H 0 0 0 0 0 0 -0.9839 7.0594 1.1740 H 0 0 0 0 0 0 -2.5548 8.4927 -0.1319 H 0 0 0 0 0 0 -4.9496 9.0284 0.1977 H 0 0 0 0 0 0 -5.6920 10.2016 2.2638 H 0 0 0 0 0 0 -4.0294 10.8228 4.0026 H 0 0 0 0 0 0 -2.1190 3.7102 0.7188 H 0 0 0 0 0 0 2.9137 7.8003 1.0701 H 0 0 0 0 0 0 4.6376 7.7939 0.7240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01881665 > 7.68173 > 4.68468e-05 > 1 > ZINC01881665-1837 $$$$ ZINC01884291 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.6677 -3.6985 5.4455 C 0 0 0 0 0 0 -8.0676 -2.4716 4.6145 C 0 0 0 0 0 0 -8.5616 -2.8706 3.2115 C 0 0 0 0 0 0 -8.8674 -1.6334 2.3479 C 0 0 0 0 0 0 -7.6711 -0.7713 2.2624 N 0 0 0 0 0 0 -7.2962 -0.2731 3.6004 C 0 0 0 0 0 0 -6.9167 -1.4537 4.5113 C 0 0 0 0 0 0 -6.9376 -0.5759 1.1132 C 0 0 0 0 0 0 -7.3674 -1.1881 -0.3858 S 0 0 0 0 0 0 -5.4713 0.4090 1.3243 S 0 0 0 0 0 0 -4.6201 0.3503 -0.2889 C 0 0 0 0 0 0 -3.3085 1.1018 -0.3108 C 0 0 0 0 0 0 -3.3620 2.4077 0.1393 N 0 0 0 0 0 0 -4.2226 2.8072 0.4742 H 0 0 0 0 0 0 -2.2329 3.2005 0.1769 C 0 0 0 0 0 0 -2.4095 4.4009 0.6296 N 0 0 0 0 0 0 -1.3319 5.2922 0.6876 C 0 0 0 0 0 0 -0.9717 5.8423 1.9360 C 0 0 0 0 0 0 0.0820 6.7722 2.0312 C 0 0 0 0 0 0 0.7782 7.1702 0.8741 C 0 0 0 0 0 0 0.4154 6.6404 -0.3787 C 0 0 0 0 0 0 -0.6387 5.7112 -0.4731 C 0 0 0 0 0 0 -1.0280 2.6179 -0.2708 N 0 0 0 0 0 0 -1.0737 1.3839 -0.6760 C 0 0 0 0 0 0 -2.2050 0.5551 -0.7217 N 0 0 0 0 0 0 0.0983 0.8346 -1.1020 N 0 0 0 0 0 0 -6.8394 -4.2384 4.9852 H 0 0 0 0 0 0 -7.3584 -3.4097 6.4505 H 0 0 0 0 0 0 -8.5016 -4.3939 5.5463 H 0 0 0 0 0 0 -8.8966 -1.9817 5.1283 H 0 0 0 0 0 0 -9.4552 -3.4909 3.2925 H 0 0 0 0 0 0 -7.8094 -3.4814 2.7098 H 0 0 0 0 0 0 -9.6729 -1.0593 2.8073 H 0 0 0 0 0 0 -9.2655 -1.9534 1.3864 H 0 0 0 0 0 0 -6.5047 0.4721 3.6184 H 0 0 0 0 0 0 -8.1617 0.2391 4.0230 H 0 0 0 0 0 0 -6.6578 -1.0835 5.5042 H 0 0 0 0 0 0 -6.0210 -1.9395 4.1208 H 0 0 0 0 0 0 -5.2622 0.7650 -1.0667 H 0 0 0 0 0 0 -4.4262 -0.6913 -0.5507 H 0 0 0 0 0 0 -1.5029 5.5480 2.8293 H 0 0 0 0 0 0 0.3541 7.1812 2.9931 H 0 0 0 0 0 0 1.5866 7.8831 0.9467 H 0 0 0 0 0 0 0.9441 6.9461 -1.2694 H 0 0 0 0 0 0 -0.9087 5.3128 -1.4404 H 0 0 0 0 0 0 0.1644 -0.1145 -1.4280 H 0 0 0 0 0 0 0.9640 1.3472 -1.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 25 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01884291 > -63.4214 > 0.000154125 > 1 > ZINC01884291-1838 $$$$ ZINC01889518 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.6555 2.2441 0.4097 C 0 0 0 0 0 0 2.8533 2.1435 1.5626 C 0 0 0 0 0 0 1.4657 1.9333 1.4410 C 0 0 0 0 0 0 0.8692 1.8390 0.1660 C 0 0 0 0 0 0 1.6826 1.9169 -0.9880 C 0 0 0 0 0 0 3.0696 2.1278 -0.8654 C 0 0 0 0 0 0 -0.5244 1.5709 0.0940 N 0 0 0 0 0 0 -1.4736 2.1857 -0.6598 C 0 0 0 0 0 0 -1.2670 3.5252 -1.6392 S 0 0 0 0 0 0 -2.6557 1.5530 -0.4636 N 0 0 0 0 0 0 -3.9308 1.9514 -1.0542 C 0 0 0 0 0 0 -4.9486 0.8192 -0.8943 C 0 0 0 0 0 0 -5.0147 0.4666 0.4822 O 0 0 0 0 0 0 -5.8712 -0.5451 0.8569 C 0 0 0 0 0 0 -6.6830 -1.2801 -0.0427 C 0 0 0 0 0 0 -7.5287 -2.3015 0.4318 C 0 0 0 0 0 0 -7.5783 -2.6022 1.8080 C 0 0 0 0 0 0 -6.7723 -1.8752 2.7062 C 0 0 0 0 0 0 -5.9271 -0.8551 2.2300 C 0 0 0 0 0 0 -8.4949 -3.6971 2.3246 C 0 0 0 0 0 0 -9.7751 -3.1421 2.9782 C 0 0 2 0 0 0 -9.5238 -2.4394 3.7728 H 0 0 0 0 0 0 -10.6407 -4.2569 3.5882 C 0 0 0 0 0 0 -10.2007 -5.0505 4.4139 O 0 0 0 0 0 0 -11.8986 -4.2841 3.1394 N 0 0 0 0 0 0 -12.2017 -3.3753 2.2223 C 0 0 0 0 0 0 -13.3113 -3.2809 1.7090 O 0 0 0 0 0 0 -10.8756 -2.3266 1.8002 S 0 0 0 0 0 0 4.7196 2.4082 0.5024 H 0 0 0 0 0 0 3.3027 2.2291 2.5412 H 0 0 0 0 0 0 0.8624 1.8588 2.3337 H 0 0 0 0 0 0 1.2470 1.8203 -1.9722 H 0 0 0 0 0 0 3.6824 2.2000 -1.7521 H 0 0 0 0 0 0 -0.8493 0.8944 0.7640 H 0 0 0 0 0 0 -2.7057 0.7641 0.1624 H 0 0 0 0 0 0 -4.2873 2.8549 -0.5576 H 0 0 0 0 0 0 -3.8142 2.1860 -2.1134 H 0 0 0 0 0 0 -5.9243 1.1493 -1.2543 H 0 0 0 0 0 0 -4.6379 -0.0395 -1.4921 H 0 0 0 0 0 0 -6.6780 -1.0812 -1.1032 H 0 0 0 0 0 0 -8.1423 -2.8497 -0.2686 H 0 0 0 0 0 0 -6.7989 -2.0949 3.7639 H 0 0 0 0 0 0 -5.3150 -0.3012 2.9266 H 0 0 0 0 0 0 -8.7489 -4.3792 1.5117 H 0 0 0 0 0 0 -7.9366 -4.2927 3.0494 H 0 0 0 0 0 0 -12.5703 -4.9578 3.4643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M END > ZINC01889518 > 21_R_28_23_20_22 > -24.6607 > 6.33951e-05 > 1 > 21_R_28_23_20_22 > 21_R_28_23_20_22 > ZINC01889518-1839 $$$$ ZINC01889768 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0867 3.7315 -8.8801 C 0 0 0 0 0 0 1.8711 4.7051 -7.8860 C 0 0 0 0 0 0 0.6912 4.6788 -7.1171 C 0 0 0 0 0 0 -0.2814 3.6801 -7.3391 C 0 0 0 0 0 0 -0.0560 2.7019 -8.3335 C 0 0 0 0 0 0 1.1236 2.7288 -9.1024 C 0 0 0 0 0 0 -1.5576 3.6570 -6.5046 C 0 0 1 0 0 0 -1.6638 4.6169 -5.9989 H 0 0 0 0 0 0 -2.8162 3.4653 -7.3500 C 0 0 0 0 0 0 -3.7090 2.4734 -7.1280 C 0 0 0 0 0 0 -3.5076 1.5971 -6.0662 N 0 0 0 0 0 0 -2.3974 1.6773 -5.2377 C 0 0 0 0 0 0 -1.5001 2.6342 -5.4696 N 0 0 0 0 0 0 -0.5431 2.5607 -4.5151 N 0 0 0 0 0 0 -0.9421 1.5029 -3.8065 C 0 0 0 0 0 0 -2.1142 0.9120 -4.1979 N 0 0 0 0 0 0 -0.1830 1.0569 -2.6049 C 0 0 0 0 0 0 -0.6645 1.7643 -1.3312 C 0 0 0 0 0 0 0.1075 1.3192 -0.0850 C 0 0 0 0 0 0 -0.3935 2.0106 1.0386 O 0 0 0 0 0 0 -4.9511 2.3300 -7.9079 C 0 0 0 0 0 0 -5.6459 3.4681 -8.3742 C 0 0 0 0 0 0 -6.8254 3.3164 -9.1298 C 0 0 0 0 0 0 -7.3122 2.0297 -9.4282 C 0 0 0 0 0 0 -6.6190 0.8925 -8.9719 C 0 0 0 0 0 0 -5.4401 1.0409 -8.2148 C 0 0 0 0 0 0 -8.7552 1.8464 -10.3543 Cl 0 0 0 0 0 0 2.9928 3.7507 -9.4681 H 0 0 0 0 0 0 2.6129 5.4703 -7.7095 H 0 0 0 0 0 0 0.5395 5.4238 -6.3494 H 0 0 0 0 0 0 -0.7865 1.9244 -8.5062 H 0 0 0 0 0 0 1.2906 1.9778 -9.8608 H 0 0 0 0 0 0 -2.9603 4.1737 -8.1529 H 0 0 0 0 0 0 -4.1954 0.8958 -5.8394 H 0 0 0 0 0 0 0.8783 1.2497 -2.7657 H 0 0 0 0 0 0 -0.2933 -0.0228 -2.5012 H 0 0 0 0 0 0 -1.7291 1.5697 -1.1927 H 0 0 0 0 0 0 -0.5632 2.8431 -1.4591 H 0 0 0 0 0 0 -0.0012 0.2450 0.0730 H 0 0 0 0 0 0 1.1723 1.5306 -0.1951 H 0 0 0 0 0 0 0.0831 1.7399 1.8099 H 0 0 0 0 0 0 -5.2901 4.4619 -8.1463 H 0 0 0 0 0 0 -7.3595 4.1870 -9.4810 H 0 0 0 0 0 0 -6.9913 -0.0936 -9.2077 H 0 0 0 0 0 0 -4.9087 0.1605 -7.8847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01889768 > 7_R_13_4_9_8 > -6.13271 > 9.9443e-05 > 1 > 7_R_13_4_9_8 > 7_R_13_4_9_8 > ZINC01889768-1840 $$$$ ZINC01889772 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0852 3.7307 -8.8808 C 0 0 0 0 0 0 1.8697 4.7055 -7.8879 C 0 0 0 0 0 0 0.6903 4.6797 -7.1183 C 0 0 0 0 0 0 -0.2821 3.6803 -7.3385 C 0 0 0 0 0 0 -0.0568 2.7009 -8.3318 C 0 0 0 0 0 0 1.1223 2.7274 -9.1014 C 0 0 0 0 0 0 -1.5578 3.6577 -6.5034 C 0 0 1 0 0 0 -1.6633 4.6176 -5.9975 H 0 0 0 0 0 0 -2.8168 3.4666 -7.3483 C 0 0 0 0 0 0 -3.7099 2.4750 -7.1261 C 0 0 0 0 0 0 -3.5084 1.5984 -6.0646 N 0 0 0 0 0 0 -2.3978 1.6781 -5.2365 C 0 0 0 0 0 0 -1.5003 2.6347 -5.4685 N 0 0 0 0 0 0 -0.5430 2.5607 -4.5144 N 0 0 0 0 0 0 -0.9421 1.5029 -3.8058 C 0 0 0 0 0 0 -2.1146 0.9125 -4.1969 N 0 0 0 0 0 0 -0.1828 1.0566 -2.6044 C 0 0 0 0 0 0 -0.6638 1.7639 -1.3305 C 0 0 0 0 0 0 0.1083 1.3185 -0.0845 C 0 0 0 0 0 0 -0.3924 2.0100 1.0391 O 0 0 0 0 0 0 -4.9523 2.3321 -7.9056 C 0 0 0 0 0 0 -5.6467 3.4706 -8.3717 C 0 0 0 0 0 0 -6.8265 3.3194 -9.1271 C 0 0 0 0 0 0 -7.3136 2.0329 -9.4252 C 0 0 0 0 0 0 -6.6210 0.8955 -8.9693 C 0 0 0 0 0 0 -5.4419 1.0432 -8.2125 C 0 0 0 0 0 0 -8.9054 1.8315 -10.4464 Br 0 0 0 0 0 0 2.9910 3.7496 -9.4694 H 0 0 0 0 0 0 2.6113 5.4713 -7.7128 H 0 0 0 0 0 0 0.5387 5.4256 -6.3514 H 0 0 0 0 0 0 -0.7871 1.9229 -8.5031 H 0 0 0 0 0 0 1.2894 1.9755 -9.8590 H 0 0 0 0 0 0 -2.9608 4.1752 -8.1510 H 0 0 0 0 0 0 -4.1960 0.8971 -5.8372 H 0 0 0 0 0 0 0.8785 1.2491 -2.7655 H 0 0 0 0 0 0 -0.2934 -0.0231 -2.5008 H 0 0 0 0 0 0 -1.7284 1.5696 -1.1918 H 0 0 0 0 0 0 -0.5624 2.8427 -1.4584 H 0 0 0 0 0 0 -0.0005 0.2444 0.0733 H 0 0 0 0 0 0 1.1732 1.5298 -0.1948 H 0 0 0 0 0 0 0.0844 1.7392 1.8103 H 0 0 0 0 0 0 -5.2904 4.4643 -8.1438 H 0 0 0 0 0 0 -7.3611 4.1895 -9.4786 H 0 0 0 0 0 0 -6.9947 -0.0898 -9.2058 H 0 0 0 0 0 0 -4.9107 0.1625 -7.8826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01889772 > 7_R_13_4_9_8 > -6.27761 > 8.89192e-05 > 1 > 7_R_13_4_9_8 > 7_R_13_4_9_8 > ZINC01889772-1841 $$$$ ZINC01889777 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.2830 3.7281 -9.7996 C 0 0 0 0 0 0 2.0232 3.7082 -8.9592 C 0 0 0 0 0 0 1.8199 4.6865 -7.9649 C 0 0 0 0 0 0 0.6507 4.6654 -7.1801 C 0 0 0 0 0 0 -0.3259 3.6672 -7.3828 C 0 0 0 0 0 0 -0.1144 2.6834 -8.3741 C 0 0 0 0 0 0 1.0541 2.7045 -9.1594 C 0 0 0 0 0 0 -1.5909 3.6506 -6.5317 C 0 0 1 0 0 0 -1.6883 4.6130 -6.0288 H 0 0 0 0 0 0 -2.8604 3.4582 -7.3605 C 0 0 0 0 0 0 -3.7520 2.4685 -7.1240 C 0 0 0 0 0 0 -3.5388 1.5956 -6.0618 N 0 0 0 0 0 0 -2.4184 1.6772 -5.2472 C 0 0 0 0 0 0 -1.5227 2.6320 -5.4933 N 0 0 0 0 0 0 -0.5550 2.5612 -4.5494 N 0 0 0 0 0 0 -0.9467 1.5063 -3.8325 C 0 0 0 0 0 0 -2.1242 0.9155 -4.2078 N 0 0 0 0 0 0 -0.1739 1.0637 -2.6384 C 0 0 0 0 0 0 -0.6398 1.7756 -1.3614 C 0 0 0 0 0 0 0.1468 1.3343 -0.1231 C 0 0 0 0 0 0 -0.3408 2.0291 1.0043 O 0 0 0 0 0 0 -5.0037 2.3244 -7.8882 C 0 0 0 0 0 0 -5.7020 3.4620 -8.3505 C 0 0 0 0 0 0 -6.8908 3.3095 -9.0913 C 0 0 0 0 0 0 -7.3832 2.0225 -9.3785 C 0 0 0 0 0 0 -6.6869 0.8859 -8.9263 C 0 0 0 0 0 0 -5.4987 1.0350 -8.1841 C 0 0 0 0 0 0 -8.9873 1.8193 -10.3800 Br 0 0 0 0 0 0 4.0643 3.1395 -9.3183 H 0 0 0 0 0 0 3.0975 3.3104 -10.7895 H 0 0 0 0 0 0 3.6493 4.7470 -9.9280 H 0 0 0 0 0 0 2.5609 5.4544 -7.7959 H 0 0 0 0 0 0 0.5108 5.4146 -6.4144 H 0 0 0 0 0 0 -0.8474 1.9053 -8.5321 H 0 0 0 0 0 0 1.2036 1.9445 -9.9127 H 0 0 0 0 0 0 -3.0128 4.1640 -8.1642 H 0 0 0 0 0 0 -4.2243 0.8958 -5.8238 H 0 0 0 0 0 0 0.8855 1.2552 -2.8124 H 0 0 0 0 0 0 -0.2837 -0.0156 -2.5299 H 0 0 0 0 0 0 -1.7028 1.5819 -1.2096 H 0 0 0 0 0 0 -0.5397 2.8539 -1.4942 H 0 0 0 0 0 0 0.0400 0.2606 0.0394 H 0 0 0 0 0 0 1.2102 1.5453 -0.2465 H 0 0 0 0 0 0 0.1453 1.7611 1.7705 H 0 0 0 0 0 0 -5.3416 4.4560 -8.1308 H 0 0 0 0 0 0 -7.4284 4.1789 -9.4399 H 0 0 0 0 0 0 -7.0647 -0.0998 -9.1545 H 0 0 0 0 0 0 -4.9648 0.1548 -7.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01889777 > 8_R_14_5_10_9 > -8.14629 > 8.83284e-05 > 1 > 8_R_14_5_10_9 > 8_R_14_5_10_9 > ZINC01889777-1842 $$$$ ZINC01889783 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4510 2.6687 -10.6537 C 0 0 0 0 0 0 3.2090 3.6674 -9.6740 O 0 0 0 0 0 0 2.0379 3.5979 -8.9516 C 0 0 0 0 0 0 1.8295 4.5938 -7.9774 C 0 0 0 0 0 0 0.6613 4.6033 -7.1915 C 0 0 0 0 0 0 -0.3242 3.6113 -7.3718 C 0 0 0 0 0 0 -0.1203 2.6065 -8.3419 C 0 0 0 0 0 0 1.0489 2.5984 -9.1272 C 0 0 0 0 0 0 -1.5891 3.6229 -6.5203 C 0 0 1 0 0 0 -1.6710 4.5907 -6.0250 H 0 0 0 0 0 0 -2.8616 3.4434 -7.3474 C 0 0 0 0 0 0 -3.7687 2.4702 -7.1021 C 0 0 0 0 0 0 -3.5690 1.6032 -6.0324 N 0 0 0 0 0 0 -2.4471 1.6737 -5.2189 C 0 0 0 0 0 0 -1.5363 2.6116 -5.4740 N 0 0 0 0 0 0 -0.5670 2.5311 -4.5328 N 0 0 0 0 0 0 -0.9754 1.4894 -3.8058 C 0 0 0 0 0 0 -2.1629 0.9150 -4.1746 N 0 0 0 0 0 0 -0.2081 1.0444 -2.6089 C 0 0 0 0 0 0 -0.6614 1.7742 -1.3375 C 0 0 0 0 0 0 0.1209 1.3327 -0.0965 C 0 0 0 0 0 0 -0.3559 2.0437 1.0253 O 0 0 0 0 0 0 -5.0230 2.3395 -7.8645 C 0 0 0 0 0 0 -5.7029 3.4841 -8.3370 C 0 0 0 0 0 0 -6.8943 3.3442 -9.0761 C 0 0 0 0 0 0 -7.4077 2.0629 -9.3515 C 0 0 0 0 0 0 -6.7299 0.9193 -8.8890 C 0 0 0 0 0 0 -5.5391 1.0557 -8.1484 C 0 0 0 0 0 0 -9.0151 1.8766 -10.3509 Br 0 0 0 0 0 0 3.4959 1.6747 -10.2068 H 0 0 0 0 0 0 2.6878 2.6818 -11.4329 H 0 0 0 0 0 0 4.4122 2.8588 -11.1311 H 0 0 0 0 0 0 2.5793 5.3571 -7.8302 H 0 0 0 0 0 0 0.5305 5.3719 -6.4437 H 0 0 0 0 0 0 -0.8610 1.8328 -8.4842 H 0 0 0 0 0 0 1.1636 1.8118 -9.8566 H 0 0 0 0 0 0 -3.0037 4.1450 -8.1567 H 0 0 0 0 0 0 -4.2664 0.9176 -5.7871 H 0 0 0 0 0 0 0.8540 1.2179 -2.7854 H 0 0 0 0 0 0 -0.3347 -0.0321 -2.4912 H 0 0 0 0 0 0 -1.7268 1.5974 -1.1823 H 0 0 0 0 0 0 -0.5457 2.8498 -1.4799 H 0 0 0 0 0 0 -0.0001 0.2620 0.0754 H 0 0 0 0 0 0 1.1870 1.5284 -0.2229 H 0 0 0 0 0 0 0.1292 1.7778 1.7929 H 0 0 0 0 0 0 -5.3266 4.4742 -8.1264 H 0 0 0 0 0 0 -7.4179 4.2190 -9.4326 H 0 0 0 0 0 0 -7.1239 -0.0622 -9.1079 H 0 0 0 0 0 0 -5.0198 0.1699 -7.8133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889783 > 9_R_15_6_11_10 > -6.12699 > 4.41308e-05 > 1 > 9_R_15_6_11_10 > 9_R_15_6_11_10 > ZINC01889783-1843 $$$$ ZINC01889786 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7680 1.8789 -0.5970 C 0 0 0 0 0 0 2.6047 1.1433 -0.2491 O 0 0 0 0 0 0 1.4086 1.8218 -0.1651 C 0 0 0 0 0 0 0.2644 1.0610 0.1447 C 0 0 0 0 0 0 -1.0007 1.6694 0.2509 C 0 0 0 0 0 0 -1.1403 3.0596 0.0522 C 0 0 0 0 0 0 -0.0001 3.8271 -0.2632 C 0 0 0 0 0 0 1.2648 3.2164 -0.3707 C 0 0 0 0 0 0 -2.5069 3.7268 0.1649 C 0 0 2 0 0 0 -2.3656 4.8047 0.2461 H 0 0 0 0 0 0 -3.2799 3.2910 1.4092 C 0 0 0 0 0 0 -4.5260 2.7669 1.3563 C 0 0 0 0 0 0 -5.1637 2.6420 0.1261 N 0 0 0 0 0 0 -4.5524 3.0001 -1.0669 C 0 0 0 0 0 0 -3.3148 3.4909 -1.0235 N 0 0 0 0 0 0 -2.9402 3.8143 -2.2835 N 0 0 0 0 0 0 -4.0103 3.4473 -2.9912 C 0 0 0 0 0 0 -5.0629 2.9297 -2.2840 N 0 0 0 0 0 0 -4.0163 3.5470 -4.4775 C 0 0 0 0 0 0 -3.4922 2.2642 -5.1364 C 0 0 0 0 0 0 -3.4890 2.3492 -6.6662 C 0 0 0 0 0 0 -3.0074 1.1329 -7.1952 O 0 0 0 0 0 0 -5.2890 2.4026 2.5631 C 0 0 0 0 0 0 -5.1684 3.1603 3.7492 C 0 0 0 0 0 0 -5.8943 2.7934 4.8997 C 0 0 0 0 0 0 -6.7373 1.6665 4.8728 C 0 0 0 0 0 0 -6.8546 0.9038 3.6956 C 0 0 0 0 0 0 -6.1313 1.2689 2.5430 C 0 0 0 0 0 0 -7.7154 1.1731 6.4275 Br 0 0 0 0 0 0 3.6678 2.3417 -1.5797 H 0 0 0 0 0 0 3.9901 2.6473 0.1447 H 0 0 0 0 0 0 4.6222 1.2031 -0.6368 H 0 0 0 0 0 0 0.3606 -0.0039 0.2977 H 0 0 0 0 0 0 -1.8644 1.0620 0.4802 H 0 0 0 0 0 0 -0.0924 4.8897 -0.4343 H 0 0 0 0 0 0 2.1094 3.8412 -0.6160 H 0 0 0 0 0 0 -2.7707 3.4200 2.3534 H 0 0 0 0 0 0 -6.1129 2.3072 0.0687 H 0 0 0 0 0 0 -5.0335 3.7535 -4.8113 H 0 0 0 0 0 0 -3.4078 4.4007 -4.7778 H 0 0 0 0 0 0 -2.4815 2.0624 -4.7778 H 0 0 0 0 0 0 -4.1053 1.4201 -4.8168 H 0 0 0 0 0 0 -4.4956 2.5342 -7.0444 H 0 0 0 0 0 0 -2.8531 3.1686 -7.0052 H 0 0 0 0 0 0 -2.9952 1.1855 -8.1398 H 0 0 0 0 0 0 -4.5322 4.0323 3.7832 H 0 0 0 0 0 0 -5.8072 3.3756 5.8052 H 0 0 0 0 0 0 -7.4971 0.0358 3.6813 H 0 0 0 0 0 0 -6.2169 0.6655 1.6511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889786 > 9_S_15_6_11_10 > -5.92583 > 0.000111646 > 1 > 9_S_15_6_11_10 > 9_S_15_6_11_10 > ZINC01889786-1844 $$$$ ZINC01889791 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4515 2.6701 -10.6544 C 0 0 0 0 0 0 3.2099 3.6676 -9.6733 O 0 0 0 0 0 0 2.0386 3.5979 -8.9514 C 0 0 0 0 0 0 1.8305 4.5928 -7.9761 C 0 0 0 0 0 0 0.6620 4.6021 -7.1905 C 0 0 0 0 0 0 -0.3241 3.6109 -7.3723 C 0 0 0 0 0 0 -0.1204 2.6071 -8.3435 C 0 0 0 0 0 0 1.0490 2.5993 -9.1285 C 0 0 0 0 0 0 -1.5892 3.6222 -6.5211 C 0 0 1 0 0 0 -1.6715 4.5901 -6.0260 H 0 0 0 0 0 0 -2.8615 3.4421 -7.3483 C 0 0 0 0 0 0 -3.7684 2.4688 -7.1027 C 0 0 0 0 0 0 -3.5687 1.6021 -6.0327 N 0 0 0 0 0 0 -2.4468 1.6731 -5.2192 C 0 0 0 0 0 0 -1.5362 2.6111 -5.4745 N 0 0 0 0 0 0 -0.5669 2.5311 -4.5333 N 0 0 0 0 0 0 -0.9750 1.4895 -3.8060 C 0 0 0 0 0 0 -2.1624 0.9147 -4.1747 N 0 0 0 0 0 0 -0.2076 1.0449 -2.6091 C 0 0 0 0 0 0 -0.6608 1.7750 -1.3378 C 0 0 0 0 0 0 0.1218 1.3337 -0.0968 C 0 0 0 0 0 0 -0.3549 2.0449 1.0249 O 0 0 0 0 0 0 -5.0227 2.3376 -7.8651 C 0 0 0 0 0 0 -5.7028 3.4819 -8.3386 C 0 0 0 0 0 0 -6.8943 3.3412 -9.0775 C 0 0 0 0 0 0 -7.4078 2.0599 -9.3518 C 0 0 0 0 0 0 -6.7300 0.9169 -8.8886 C 0 0 0 0 0 0 -5.5391 1.0536 -8.1481 C 0 0 0 0 0 0 -8.5514 1.9270 -10.0626 F 0 0 0 0 0 0 4.4129 2.8602 -11.1313 H 0 0 0 0 0 0 3.4956 1.6754 -10.2088 H 0 0 0 0 0 0 2.6884 2.6847 -11.4337 H 0 0 0 0 0 0 2.5807 5.3555 -7.8277 H 0 0 0 0 0 0 0.5314 5.3698 -6.4418 H 0 0 0 0 0 0 -0.8615 1.8340 -8.4870 H 0 0 0 0 0 0 1.1634 1.8135 -9.8588 H 0 0 0 0 0 0 -3.0039 4.1435 -8.1578 H 0 0 0 0 0 0 -4.2661 0.9166 -5.7876 H 0 0 0 0 0 0 0.8545 1.2184 -2.7858 H 0 0 0 0 0 0 -0.3340 -0.0316 -2.4912 H 0 0 0 0 0 0 -1.7261 1.5981 -1.1825 H 0 0 0 0 0 0 -0.5452 2.8505 -1.4804 H 0 0 0 0 0 0 0.0007 0.2630 0.0753 H 0 0 0 0 0 0 1.1878 1.5293 -0.2235 H 0 0 0 0 0 0 0.1304 1.7790 1.7925 H 0 0 0 0 0 0 -5.3267 4.4722 -8.1289 H 0 0 0 0 0 0 -7.4192 4.2144 -9.4354 H 0 0 0 0 0 0 -7.1256 -0.0637 -9.1077 H 0 0 0 0 0 0 -5.0201 0.1678 -7.8125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889791 > 9_R_15_6_11_10 > -6.44898 > 0.000126031 > 1 > 9_R_15_6_11_10 > 9_R_15_6_11_10 > ZINC01889791-1845 $$$$ ZINC01889793 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7678 1.8795 -0.5963 C 0 0 0 0 0 0 2.6048 1.1435 -0.2477 O 0 0 0 0 0 0 1.4085 1.8216 -0.1640 C 0 0 0 0 0 0 0.2647 1.0605 0.1467 C 0 0 0 0 0 0 -1.0007 1.6684 0.2528 C 0 0 0 0 0 0 -1.1409 3.0584 0.0531 C 0 0 0 0 0 0 -0.0011 3.8262 -0.2632 C 0 0 0 0 0 0 1.2641 3.2160 -0.3705 C 0 0 0 0 0 0 -2.5078 3.7252 0.1655 C 0 0 2 0 0 0 -2.3668 4.8030 0.2474 H 0 0 0 0 0 0 -3.2814 3.2886 1.4092 C 0 0 0 0 0 0 -4.5274 2.7645 1.3553 C 0 0 0 0 0 0 -5.1644 2.6400 0.1247 N 0 0 0 0 0 0 -4.5525 2.9988 -1.0678 C 0 0 0 0 0 0 -3.3150 3.4898 -1.0235 N 0 0 0 0 0 0 -2.9397 3.8140 -2.2831 N 0 0 0 0 0 0 -4.0094 3.4473 -2.9916 C 0 0 0 0 0 0 -5.0623 2.9292 -2.2853 N 0 0 0 0 0 0 -4.0147 3.5481 -4.4778 C 0 0 0 0 0 0 -3.4898 2.2658 -5.1374 C 0 0 0 0 0 0 -3.4859 2.3521 -6.6671 C 0 0 0 0 0 0 -3.0036 1.1364 -7.1969 O 0 0 0 0 0 0 -5.2913 2.3996 2.5615 C 0 0 0 0 0 0 -5.1711 3.1565 3.7483 C 0 0 0 0 0 0 -5.8981 2.7889 4.8981 C 0 0 0 0 0 0 -6.7414 1.6626 4.8700 C 0 0 0 0 0 0 -6.8583 0.9009 3.6925 C 0 0 0 0 0 0 -6.1342 1.2662 2.5402 C 0 0 0 0 0 0 -7.4381 1.3111 5.9754 F 0 0 0 0 0 0 3.6672 2.3415 -1.5794 H 0 0 0 0 0 0 3.9896 2.6485 0.1448 H 0 0 0 0 0 0 4.6223 1.2040 -0.6359 H 0 0 0 0 0 0 0.3614 -0.0042 0.3005 H 0 0 0 0 0 0 -1.8640 1.0608 0.4828 H 0 0 0 0 0 0 -0.0940 4.8886 -0.4350 H 0 0 0 0 0 0 2.1083 3.8409 -0.6165 H 0 0 0 0 0 0 -2.7729 3.4171 2.3538 H 0 0 0 0 0 0 -6.1136 2.3052 0.0670 H 0 0 0 0 0 0 -5.0317 3.7545 -4.8120 H 0 0 0 0 0 0 -3.4063 4.4022 -4.7772 H 0 0 0 0 0 0 -2.4792 2.0642 -4.7785 H 0 0 0 0 0 0 -4.1027 1.4214 -4.8187 H 0 0 0 0 0 0 -4.4925 2.5369 -7.0456 H 0 0 0 0 0 0 -2.8502 3.1719 -7.0051 H 0 0 0 0 0 0 -2.9911 1.1898 -8.1414 H 0 0 0 0 0 0 -4.5347 4.0281 3.7835 H 0 0 0 0 0 0 -5.8125 3.3690 5.8048 H 0 0 0 0 0 0 -7.5016 0.0337 3.6790 H 0 0 0 0 0 0 -6.2197 0.6633 1.6482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889793 > 9_S_15_6_11_10 > -6.2445 > 5.93039e-05 > 1 > 9_S_15_6_11_10 > 9_S_15_6_11_10 > ZINC01889793-1846 $$$$ ZINC01889797 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.3197 0.0035 -9.3752 C 0 0 0 0 0 0 -4.0624 -0.9785 -8.3826 O 0 0 0 0 0 0 -2.8795 -0.8973 -7.6808 C 0 0 0 0 0 0 -2.6539 -1.8784 -6.6954 C 0 0 0 0 0 0 -1.4727 -1.8751 -5.9290 C 0 0 0 0 0 0 -0.4915 -0.8849 -6.1402 C 0 0 0 0 0 0 -0.7127 0.1052 -7.1215 C 0 0 0 0 0 0 -1.8947 0.1003 -7.8876 C 0 0 0 0 0 0 0.7869 -0.8824 -5.3086 C 0 0 1 0 0 0 0.8889 -1.8504 -4.8175 H 0 0 0 0 0 0 2.0449 -0.6855 -6.1535 C 0 0 0 0 0 0 2.9480 0.2937 -5.9174 C 0 0 0 0 0 0 2.7496 1.1589 -4.8436 N 0 0 0 0 0 0 1.6401 1.0731 -4.0148 C 0 0 0 0 0 0 0.7368 0.1253 -4.2591 N 0 0 0 0 0 0 -0.2203 0.1925 -3.3040 N 0 0 0 0 0 0 0.1862 1.2375 -2.5808 C 0 0 0 0 0 0 1.3617 1.8265 -2.9646 N 0 0 0 0 0 0 -0.5701 1.6719 -1.3732 C 0 0 0 0 0 0 -0.0904 0.9476 -0.1083 C 0 0 0 0 0 0 -0.8629 1.3780 1.1427 C 0 0 0 0 0 0 -0.3616 0.6750 2.2589 O 0 0 0 0 0 0 4.1476 0.4310 -6.6963 C 0 0 0 0 0 0 4.8482 1.6089 -6.7789 C 0 0 0 0 0 0 5.9880 1.5026 -7.6311 C 0 0 0 0 0 0 6.1260 0.2562 -8.1879 C 0 0 0 0 0 0 4.8514 -0.8233 -7.6861 S 0 0 0 0 0 0 -5.2879 -0.1948 -9.8346 H 0 0 0 0 0 0 -4.3583 1.0049 -8.9443 H 0 0 0 0 0 0 -3.5684 -0.0223 -10.1655 H 0 0 0 0 0 0 -3.4000 -2.6403 -6.5245 H 0 0 0 0 0 0 -1.3280 -2.6320 -5.1720 H 0 0 0 0 0 0 0.0251 0.8770 -7.2876 H 0 0 0 0 0 0 -2.0218 0.8758 -8.6266 H 0 0 0 0 0 0 2.1815 -1.3860 -6.9645 H 0 0 0 0 0 0 3.4408 1.8507 -4.6032 H 0 0 0 0 0 0 -1.6322 1.4847 -1.5355 H 0 0 0 0 0 0 -0.4559 2.7499 -1.2568 H 0 0 0 0 0 0 -0.1931 -0.1294 -0.2500 H 0 0 0 0 0 0 0.9744 1.1389 0.0331 H 0 0 0 0 0 0 -0.7556 2.4504 1.3126 H 0 0 0 0 0 0 -1.9275 1.1665 1.0299 H 0 0 0 0 0 0 -0.8426 0.9326 3.0319 H 0 0 0 0 0 0 4.5926 2.5308 -6.2782 H 0 0 0 0 0 0 6.6543 2.3352 -7.8066 H 0 0 0 0 0 0 6.8908 -0.0950 -8.8657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01889797 > 9_R_15_6_11_10 > -3.40934 > 6.46662e-05 > 1 > 9_R_15_6_11_10 > 9_R_15_6_11_10 > ZINC01889797-1847 $$$$ ZINC01889799 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1832 -1.7159 6.2916 C 0 0 0 0 0 0 -1.9597 -1.7382 5.1032 O 0 0 0 0 0 0 -1.3771 -1.2881 3.9387 C 0 0 0 0 0 0 -2.1729 -1.3122 2.7766 C 0 0 0 0 0 0 -1.6614 -0.8719 1.5408 C 0 0 0 0 0 0 -0.3360 -0.4001 1.4480 C 0 0 0 0 0 0 0.4659 -0.3672 2.6090 C 0 0 0 0 0 0 -0.0471 -0.8082 3.8444 C 0 0 0 0 0 0 0.2161 0.0771 0.1088 C 0 0 2 0 0 0 -0.4408 -0.2735 -0.6875 H 0 0 0 0 0 0 1.6064 -0.4803 -0.1933 C 0 0 0 0 0 0 2.6694 0.3034 -0.4863 C 0 0 0 0 0 0 2.5020 1.6854 -0.5418 N 0 0 0 0 0 0 1.2846 2.2980 -0.2808 C 0 0 0 0 0 0 0.2419 1.5307 0.0316 N 0 0 0 0 0 0 -0.8412 2.3274 0.1895 N 0 0 0 0 0 0 -0.3202 3.5406 -0.0024 C 0 0 0 0 0 0 1.0111 3.5909 -0.3206 N 0 0 0 0 0 0 -1.1776 4.7576 0.0491 C 0 0 0 0 0 0 -1.7795 5.0901 -1.3226 C 0 0 0 0 0 0 -2.6703 6.3361 -1.2860 C 0 0 0 0 0 0 -3.1788 6.5776 -2.5801 O 0 0 0 0 0 0 3.9566 -0.2452 -0.8130 C 0 0 0 0 0 0 5.1209 0.4732 -0.6967 C 0 0 0 0 0 0 6.2692 -0.2944 -1.0555 C 0 0 0 0 0 0 5.9604 -1.5795 -1.4244 C 0 0 0 0 0 0 4.2461 -1.8865 -1.3333 S 0 0 0 0 0 0 -0.3006 -2.3507 6.2028 H 0 0 0 0 0 0 -0.8756 -0.7011 6.5475 H 0 0 0 0 0 0 -1.7812 -2.0972 7.1191 H 0 0 0 0 0 0 -3.1901 -1.6701 2.8372 H 0 0 0 0 0 0 -2.2951 -0.8903 0.6661 H 0 0 0 0 0 0 1.4802 0.0017 2.5560 H 0 0 0 0 0 0 0.6010 -0.7656 4.7057 H 0 0 0 0 0 0 1.6985 -1.5564 -0.1643 H 0 0 0 0 0 0 3.2585 2.2862 -0.8263 H 0 0 0 0 0 0 -1.9706 4.6002 0.7812 H 0 0 0 0 0 0 -0.5785 5.5937 0.4107 H 0 0 0 0 0 0 -0.9731 5.2356 -2.0430 H 0 0 0 0 0 0 -2.3585 4.2361 -1.6776 H 0 0 0 0 0 0 -3.4999 6.1963 -0.5912 H 0 0 0 0 0 0 -2.1029 7.2062 -0.9520 H 0 0 0 0 0 0 -3.7362 7.3419 -2.5588 H 0 0 0 0 0 0 5.1986 1.4986 -0.3678 H 0 0 0 0 0 0 7.2681 0.1170 -1.0257 H 0 0 0 0 0 0 6.6308 -2.3672 -1.7373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC01889799 > 9_S_15_6_11_10 > -3.40934 > 8.58192e-05 > 1 > 9_S_15_6_11_10 > 9_S_15_6_11_10 > ZINC01889799-1848 $$$$ ZINC01889810 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.8411 8.9203 7.3115 C 0 0 0 0 0 0 -4.5628 8.6847 6.1115 O 0 0 0 0 0 0 -3.8583 8.2879 4.9964 C 0 0 0 0 0 0 -4.6017 8.0573 3.8223 C 0 0 0 0 0 0 -3.9671 7.6498 2.6332 C 0 0 0 0 0 0 -2.5685 7.4696 2.6025 C 0 0 0 0 0 0 -1.8164 7.6905 3.7757 C 0 0 0 0 0 0 -2.4542 8.0997 4.9635 C 0 0 0 0 0 0 -1.9142 7.0294 1.3577 C 0 0 0 0 0 0 -0.8453 6.2005 1.3463 C 0 0 0 0 0 0 -0.1246 5.7903 0.0628 C 0 0 2 0 0 0 0.8848 6.1972 0.1269 H 0 0 0 0 0 0 -0.7655 6.4192 -1.0837 N 0 0 0 0 0 0 -1.8011 7.2569 -1.0636 C 0 0 0 0 0 0 -2.1547 7.7058 -2.2554 N 0 0 0 0 0 0 -1.2126 7.0668 -3.0170 C 0 0 0 0 0 0 -0.3452 6.2907 -2.3640 N 0 0 0 0 0 0 -1.1809 7.1684 -4.5028 C 0 0 0 0 0 0 -2.0630 6.1014 -5.1647 C 0 0 0 0 0 0 -2.0411 6.1875 -6.6943 C 0 0 0 0 0 0 -2.8803 5.1845 -7.2242 O 0 0 0 0 0 0 -2.3737 7.5696 0.1607 N 0 0 0 0 0 0 -0.0366 4.2775 -0.1092 C 0 0 0 0 0 0 1.1928 3.6732 -0.4509 C 0 0 0 0 0 0 1.2757 2.2764 -0.6152 C 0 0 0 0 0 0 0.1307 1.4762 -0.4417 C 0 0 0 0 0 0 -1.0990 2.0731 -0.1058 C 0 0 0 0 0 0 -1.1837 3.4695 0.0587 C 0 0 0 0 0 0 0.2345 -0.2337 -0.6420 Cl 0 0 0 0 0 0 -4.5355 9.2233 8.0950 H 0 0 0 0 0 0 -3.3315 8.0185 7.6537 H 0 0 0 0 0 0 -3.1132 9.7232 7.1878 H 0 0 0 0 0 0 -5.6734 8.1913 3.8382 H 0 0 0 0 0 0 -4.5639 7.4642 1.7526 H 0 0 0 0 0 0 -0.7443 7.5621 3.7720 H 0 0 0 0 0 0 -1.8419 8.2637 5.8365 H 0 0 0 0 0 0 -0.4546 5.7865 2.2646 H 0 0 0 0 0 0 -1.5130 8.1653 -4.7937 H 0 0 0 0 0 0 -0.1496 7.0691 -4.8429 H 0 0 0 0 0 0 -1.7294 5.1119 -4.8482 H 0 0 0 0 0 0 -3.0876 6.2094 -4.8055 H 0 0 0 0 0 0 -2.3893 7.1652 -7.0309 H 0 0 0 0 0 0 -1.0274 6.0492 -7.0736 H 0 0 0 0 0 0 -2.8614 5.2278 -8.1692 H 0 0 0 0 0 0 -3.1334 8.2326 0.1557 H 0 0 0 0 0 0 2.0750 4.2790 -0.5981 H 0 0 0 0 0 0 2.2166 1.8168 -0.8794 H 0 0 0 0 0 0 -1.9778 1.4583 0.0215 H 0 0 0 0 0 0 -2.1342 3.9195 0.3080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889810 > 11_S_13_23_10_12 > -5.77329 > 5.41136e-05 > 1 > 11_S_13_23_10_12 > 11_S_13_23_10_12 > ZINC01889810-1849 $$$$ ZINC01889814 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.0737 2.9816 -10.7922 C 0 0 0 0 0 0 -8.3602 1.8585 -10.2962 O 0 0 0 0 0 0 -7.2279 2.0872 -9.5460 C 0 0 0 0 0 0 -6.5422 0.9540 -9.0664 C 0 0 0 0 0 0 -5.3753 1.0900 -8.2902 C 0 0 0 0 0 0 -4.8771 2.3723 -7.9788 C 0 0 0 0 0 0 -5.5526 3.5132 -8.4613 C 0 0 0 0 0 0 -6.7209 3.3737 -9.2363 C 0 0 0 0 0 0 -3.6473 2.5052 -7.1780 C 0 0 0 0 0 0 -2.7397 3.4859 -7.3883 C 0 0 0 0 0 0 -1.4948 3.6670 -6.5205 C 0 0 1 0 0 0 -1.6013 4.6290 -6.0187 H 0 0 0 0 0 0 -1.4659 2.6460 -5.4827 N 0 0 0 0 0 0 -2.3785 1.7009 -5.2621 C 0 0 0 0 0 0 -2.1184 0.9335 -4.2178 N 0 0 0 0 0 0 -0.9441 1.5095 -3.8115 C 0 0 0 0 0 0 -0.5209 2.5600 -4.5174 N 0 0 0 0 0 0 -0.2074 1.0556 -2.5989 C 0 0 0 0 0 0 -0.6927 1.7760 -1.3340 C 0 0 0 0 0 0 0.0545 1.3215 -0.0761 C 0 0 0 0 0 0 -0.4466 2.0286 1.0375 O 0 0 0 0 0 0 -3.4752 1.6315 -6.1091 N 0 0 0 0 0 0 -0.2015 3.6745 -7.3291 C 0 0 0 0 0 0 0.0289 2.6982 -8.3246 C 0 0 0 0 0 0 1.2275 2.7074 -9.0644 C 0 0 0 0 0 0 2.2044 3.6890 -8.8119 C 0 0 0 0 0 0 1.9830 4.6608 -7.8179 C 0 0 0 0 0 0 0.7845 4.6533 -7.0776 C 0 0 0 0 0 0 3.6721 3.6991 -9.7176 Cl 0 0 0 0 0 0 -8.4569 3.5811 -11.4631 H 0 0 0 0 0 0 -9.9378 2.6365 -11.3598 H 0 0 0 0 0 0 -9.4424 3.6099 -9.9803 H 0 0 0 0 0 0 -6.9166 -0.0314 -9.3020 H 0 0 0 0 0 0 -4.8611 0.2037 -7.9492 H 0 0 0 0 0 0 -5.1902 4.5036 -8.2302 H 0 0 0 0 0 0 -7.2106 4.2714 -9.5803 H 0 0 0 0 0 0 -2.8634 4.1924 -8.1963 H 0 0 0 0 0 0 0.8589 1.2296 -2.7471 H 0 0 0 0 0 0 -0.3374 -0.0217 -2.4924 H 0 0 0 0 0 0 -1.7624 1.6011 -1.2089 H 0 0 0 0 0 0 -0.5704 2.8524 -1.4642 H 0 0 0 0 0 0 -0.0780 0.2505 0.0854 H 0 0 0 0 0 0 1.1247 1.5108 -0.1736 H 0 0 0 0 0 0 0.0125 1.7499 1.8166 H 0 0 0 0 0 0 -4.1760 0.9386 -5.8955 H 0 0 0 0 0 0 -0.7111 1.9352 -8.5202 H 0 0 0 0 0 0 1.4010 1.9597 -9.8242 H 0 0 0 0 0 0 2.7365 5.4091 -7.6212 H 0 0 0 0 0 0 0.6297 5.3960 -6.3083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889814 > 11_R_13_23_10_12 > -5.94482 > 8.4809e-05 > 1 > 11_R_13_23_10_12 > 11_R_13_23_10_12 > ZINC01889814-1850 $$$$ ZINC01889842 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.4490 1.1887 0.2528 C 0 0 0 0 0 0 0.0096 -0.1551 0.2385 O 0 0 0 0 0 0 0.5977 -0.6291 -0.9134 C 0 0 0 0 0 0 0.7709 0.1342 -2.0946 C 0 0 0 0 0 0 1.3851 -0.4339 -3.2282 C 0 0 0 0 0 0 1.8294 -1.7728 -3.2021 C 0 0 0 0 0 0 1.6645 -2.5337 -2.0260 C 0 0 0 0 0 0 1.0516 -1.9626 -0.8943 C 0 0 0 0 0 0 2.4842 -2.3742 -4.3770 C 0 0 0 0 0 0 3.2912 -1.6715 -5.2044 C 0 0 0 0 0 0 3.9240 -2.2738 -6.4582 C 0 0 2 0 0 0 3.5081 -1.7346 -7.3096 H 0 0 0 0 0 0 3.5172 -3.6654 -6.5942 N 0 0 0 0 0 0 2.6995 -4.3443 -5.7910 C 0 0 0 0 0 0 2.4766 -5.5889 -6.1759 N 0 0 0 0 0 0 3.2339 -5.6029 -7.3169 C 0 0 0 0 0 0 3.8716 -4.4711 -7.6225 N 0 0 0 0 0 0 3.4003 -6.8251 -8.1523 C 0 0 0 0 0 0 4.5825 -7.6814 -7.6796 C 0 0 0 0 0 0 4.7682 -8.9444 -8.5269 C 0 0 0 0 0 0 5.8671 -9.6762 -8.0291 O 0 0 0 0 0 0 2.1761 -3.6962 -4.6817 N 0 0 0 0 0 0 5.4418 -2.1353 -6.4791 C 0 0 0 0 0 0 6.0959 -1.6580 -7.6357 C 0 0 0 0 0 0 7.4993 -1.5352 -7.6580 C 0 0 0 0 0 0 8.2557 -1.8911 -6.5245 C 0 0 0 0 0 0 7.6097 -2.3727 -5.3706 C 0 0 0 0 0 0 6.2079 -2.4956 -5.3478 C 0 0 0 0 0 0 8.6306 -2.8557 -3.8401 Br 0 0 0 0 0 0 0.3692 1.8910 0.0882 H 0 0 0 0 0 0 -1.2243 1.3532 -0.4968 H 0 0 0 0 0 0 -0.8820 1.4104 1.2281 H 0 0 0 0 0 0 0.4399 1.1591 -2.1580 H 0 0 0 0 0 0 1.4985 0.1640 -4.1200 H 0 0 0 0 0 0 2.0185 -3.5529 -1.9775 H 0 0 0 0 0 0 0.9311 -2.5512 0.0033 H 0 0 0 0 0 0 3.5259 -0.6364 -5.0023 H 0 0 0 0 0 0 2.4771 -7.4040 -8.1148 H 0 0 0 0 0 0 3.5422 -6.5272 -9.1917 H 0 0 0 0 0 0 5.4944 -7.0828 -7.7080 H 0 0 0 0 0 0 4.4302 -7.9591 -6.6354 H 0 0 0 0 0 0 3.8731 -9.5674 -8.4919 H 0 0 0 0 0 0 4.9494 -8.6849 -9.5712 H 0 0 0 0 0 0 5.9862 -10.4562 -8.5512 H 0 0 0 0 0 0 1.5343 -4.2187 -4.1055 H 0 0 0 0 0 0 5.5241 -1.3940 -8.5141 H 0 0 0 0 0 0 7.9963 -1.1731 -8.5462 H 0 0 0 0 0 0 9.3318 -1.8006 -6.5382 H 0 0 0 0 0 0 5.7246 -2.8737 -4.4586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889842 > 11_S_13_23_10_12 > -6.62127 > 9.27266e-05 > 1 > 11_S_13_23_10_12 > 11_S_13_23_10_12 > ZINC01889842-1851 $$$$ ZINC01889845 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.8394 -0.9507 0.2633 C 0 0 0 0 0 0 0.2467 -0.1197 -0.1191 O 0 0 0 0 0 0 0.0752 1.2455 -0.0537 C 0 0 0 0 0 0 -1.1177 1.8815 0.3711 C 0 0 0 0 0 0 -1.2040 3.2873 0.4057 C 0 0 0 0 0 0 -0.1001 4.0787 0.0234 C 0 0 0 0 0 0 1.0868 3.4491 -0.4059 C 0 0 0 0 0 0 1.1693 2.0439 -0.4408 C 0 0 0 0 0 0 -0.1826 5.5498 0.0433 C 0 0 0 0 0 0 -1.3178 6.2230 -0.2532 C 0 0 0 0 0 0 -1.4267 7.7451 -0.1732 C 0 0 1 0 0 0 -2.1515 7.9658 0.6107 H 0 0 0 0 0 0 -0.1532 8.3075 0.2534 N 0 0 0 0 0 0 0.9535 7.6375 0.5709 C 0 0 0 0 0 0 1.9559 8.4059 0.9603 N 0 0 0 0 0 0 1.3433 9.6274 0.8657 C 0 0 0 0 0 0 0.0729 9.6264 0.4568 N 0 0 0 0 0 0 2.0589 10.9055 1.1365 C 0 0 0 0 0 0 2.7514 11.4466 -0.1214 C 0 0 0 0 0 0 3.4873 12.7658 0.1345 C 0 0 0 0 0 0 4.1036 13.1893 -1.0622 O 0 0 0 0 0 0 0.9378 6.2536 0.4735 N 0 0 0 0 0 0 -1.9025 8.3767 -1.4765 C 0 0 0 0 0 0 -1.3225 8.0032 -2.7099 C 0 0 0 0 0 0 -1.7610 8.5970 -3.9096 C 0 0 0 0 0 0 -2.7795 9.5693 -3.8826 C 0 0 0 0 0 0 -3.3565 9.9497 -2.6564 C 0 0 0 0 0 0 -2.9193 9.3558 -1.4574 C 0 0 0 0 0 0 -4.7294 11.2658 -2.6190 Br 0 0 0 0 0 0 -0.5478 -1.9954 0.1562 H 0 0 0 0 0 0 -1.1154 -0.7910 1.3065 H 0 0 0 0 0 0 -1.7107 -0.7852 -0.3717 H 0 0 0 0 0 0 -1.9822 1.3133 0.6775 H 0 0 0 0 0 0 -2.1201 3.7497 0.7414 H 0 0 0 0 0 0 1.9355 4.0363 -0.7239 H 0 0 0 0 0 0 2.0811 1.5693 -0.7725 H 0 0 0 0 0 0 -2.2085 5.6977 -0.5662 H 0 0 0 0 0 0 1.3457 11.6367 1.5185 H 0 0 0 0 0 0 2.7907 10.7378 1.9271 H 0 0 0 0 0 0 3.4545 10.6998 -0.4935 H 0 0 0 0 0 0 2.0087 11.5881 -0.9082 H 0 0 0 0 0 0 2.7924 13.5347 0.4759 H 0 0 0 0 0 0 4.2470 12.6404 0.9077 H 0 0 0 0 0 0 4.5483 14.0107 -0.9110 H 0 0 0 0 0 0 1.7744 5.7649 0.7528 H 0 0 0 0 0 0 -0.5331 7.2648 -2.7379 H 0 0 0 0 0 0 -1.3130 8.3102 -4.8499 H 0 0 0 0 0 0 -3.1169 10.0289 -4.7998 H 0 0 0 0 0 0 -3.3629 9.6650 -0.5225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC01889845 > 11_R_13_23_10_12 > -6.74762 > 8.45824e-05 > 1 > 11_R_13_23_10_12 > 11_R_13_23_10_12 > ZINC01889845-1852 $$$$ ZINC01889881 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0091 -0.9785 -0.2785 C 0 0 0 0 0 0 0.0906 -0.1925 0.1566 O 0 0 0 0 0 0 -0.0269 1.1786 0.0977 C 0 0 0 0 0 0 -1.1796 1.8628 -0.3620 C 0 0 0 0 0 0 -1.2116 3.2711 -0.3866 C 0 0 0 0 0 0 -0.0926 4.0168 0.0406 C 0 0 0 0 0 0 1.0543 3.3395 0.5044 C 0 0 0 0 0 0 1.0824 1.9319 0.5295 C 0 0 0 0 0 0 -0.1191 5.4900 0.0313 C 0 0 0 0 0 0 -1.2372 6.2032 0.2975 C 0 0 0 0 0 0 -1.2894 7.7294 0.2226 C 0 0 2 0 0 0 -1.9663 7.9566 -0.5986 H 0 0 0 0 0 0 0.0192 8.2461 -0.1533 N 0 0 0 0 0 0 1.1090 7.5372 -0.4442 C 0 0 0 0 0 0 2.1512 8.2698 -0.7968 N 0 0 0 0 0 0 1.5861 9.5135 -0.6968 C 0 0 0 0 0 0 0.3025 9.5568 -0.3355 N 0 0 0 0 0 0 2.3246 10.7591 -1.0462 C 0 0 0 0 0 0 2.1975 11.0979 -2.5374 C 0 0 0 0 0 0 2.9459 12.3808 -2.9135 C 0 0 0 0 0 0 2.7904 12.6172 -4.2960 O 0 0 0 0 0 0 1.0392 6.1543 -0.3586 N 0 0 0 0 0 0 -1.7818 8.3727 1.5194 C 0 0 0 0 0 0 -1.2226 7.9561 2.7502 C 0 0 0 0 0 0 -1.6437 8.5327 3.9633 C 0 0 0 0 0 0 -2.6280 9.5374 3.9580 C 0 0 0 0 0 0 -3.1860 9.9639 2.7383 C 0 0 0 0 0 0 -2.7689 9.3909 1.5205 C 0 0 0 0 0 0 -3.4965 9.9622 0.0600 Cl 0 0 0 0 0 0 -1.8982 -0.7882 0.3242 H 0 0 0 0 0 0 -1.2379 -0.7969 -1.3295 H 0 0 0 0 0 0 -0.7602 -2.0344 -0.1736 H 0 0 0 0 0 0 -2.0538 1.3305 -0.7033 H 0 0 0 0 0 0 -2.0971 3.7709 -0.7499 H 0 0 0 0 0 0 1.9131 3.8919 0.8557 H 0 0 0 0 0 0 1.9638 1.4204 0.8875 H 0 0 0 0 0 0 -2.1569 5.7090 0.5753 H 0 0 0 0 0 0 1.9407 11.5797 -0.4390 H 0 0 0 0 0 0 3.3733 10.6328 -0.7763 H 0 0 0 0 0 0 2.5778 10.2637 -3.1288 H 0 0 0 0 0 0 1.1420 11.2008 -2.7942 H 0 0 0 0 0 0 2.5553 13.2325 -2.3543 H 0 0 0 0 0 0 4.0078 12.2909 -2.6794 H 0 0 0 0 0 0 3.2418 13.4153 -4.5292 H 0 0 0 0 0 0 1.8610 5.6364 -0.6294 H 0 0 0 0 0 0 -0.4584 7.1920 2.7658 H 0 0 0 0 0 0 -1.2080 8.2062 4.8970 H 0 0 0 0 0 0 -2.9523 9.9840 4.8867 H 0 0 0 0 0 0 -3.9386 10.7385 2.7328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC01889881 > 11_S_13_23_10_12 > -6.39592 > 8.24657e-05 > 1 > 11_S_13_23_10_12 > 11_S_13_23_10_12 > ZINC01889881-1853 $$$$ ZINC01889882 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0407 1.3387 0.4937 C 0 0 0 0 0 0 -0.2348 0.0008 0.1060 O 0 0 0 0 0 0 0.4526 -0.5193 -0.9684 C 0 0 0 0 0 0 1.4154 0.1960 -1.7230 C 0 0 0 0 0 0 2.0703 -0.4172 -2.8093 C 0 0 0 0 0 0 1.7793 -1.7540 -3.1544 C 0 0 0 0 0 0 0.8173 -2.4672 -2.4093 C 0 0 0 0 0 0 0.1631 -1.8509 -1.3254 C 0 0 0 0 0 0 2.4486 -2.4016 -4.2961 C 0 0 0 0 0 0 2.7872 -1.7319 -5.4214 C 0 0 0 0 0 0 3.5427 -2.3807 -6.5816 C 0 0 1 0 0 0 4.5082 -1.8798 -6.6153 H 0 0 0 0 0 0 3.8034 -3.7801 -6.2744 N 0 0 0 0 0 0 3.4945 -4.4265 -5.1512 C 0 0 0 0 0 0 3.8910 -5.6872 -5.1275 N 0 0 0 0 0 0 4.4850 -5.7512 -6.3600 C 0 0 0 0 0 0 4.4805 -4.6290 -7.0819 N 0 0 0 0 0 0 5.1755 -6.9752 -6.8538 C 0 0 0 0 0 0 6.6474 -7.0131 -6.4216 C 0 0 0 0 0 0 7.3753 -8.2630 -6.9267 C 0 0 0 0 0 0 8.7138 -8.2291 -6.4809 O 0 0 0 0 0 0 2.8209 -3.7345 -4.1552 N 0 0 0 0 0 0 2.8158 -2.2385 -7.9193 C 0 0 0 0 0 0 1.4376 -2.5495 -7.9903 C 0 0 0 0 0 0 0.7374 -2.4402 -9.2065 C 0 0 0 0 0 0 1.4108 -2.0216 -10.3683 C 0 0 0 0 0 0 2.7834 -1.7163 -10.3100 C 0 0 0 0 0 0 3.4902 -1.8236 -9.0957 C 0 0 0 0 0 0 5.1742 -1.4327 -9.0961 Cl 0 0 0 0 0 0 1.0841 1.4619 0.7872 H 0 0 0 0 0 0 -0.1964 2.0421 -0.3056 H 0 0 0 0 0 0 -0.5760 1.5980 1.3541 H 0 0 0 0 0 0 1.6717 1.2174 -1.4884 H 0 0 0 0 0 0 2.8073 0.1442 -3.3640 H 0 0 0 0 0 0 0.5647 -3.4842 -2.6704 H 0 0 0 0 0 0 -0.5735 -2.4032 -0.7606 H 0 0 0 0 0 0 2.5340 -0.6887 -5.5432 H 0 0 0 0 0 0 4.6489 -7.8518 -6.4758 H 0 0 0 0 0 0 5.1009 -7.0088 -7.9413 H 0 0 0 0 0 0 7.1537 -6.1198 -6.7907 H 0 0 0 0 0 0 6.7031 -6.9701 -5.3328 H 0 0 0 0 0 0 6.8929 -9.1678 -6.5536 H 0 0 0 0 0 0 7.3576 -8.3048 -8.0169 H 0 0 0 0 0 0 9.1692 -8.9941 -6.8012 H 0 0 0 0 0 0 2.6399 -4.2294 -3.2954 H 0 0 0 0 0 0 0.9120 -2.8817 -7.1063 H 0 0 0 0 0 0 -0.3153 -2.6816 -9.2479 H 0 0 0 0 0 0 0.8775 -1.9386 -11.3042 H 0 0 0 0 0 0 3.3024 -1.3992 -11.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC01889882 > 11_R_13_23_10_12 > -6.39592 > 0.000107641 > 1 > 11_R_13_23_10_12 > 11_R_13_23_10_12 > ZINC01889882-1854 $$$$ ZINC01889885 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.0330 1.6952 0.1123 C 0 0 0 0 0 0 -0.0314 0.1810 0.0755 C 0 0 0 0 0 0 -0.4998 -0.4997 -1.0667 C 0 0 0 0 0 0 -0.4955 -1.9077 -1.1034 C 0 0 0 0 0 0 -0.0268 -2.6457 0.0053 C 0 0 0 0 0 0 0.4492 -1.9617 1.1448 C 0 0 0 0 0 0 0.4460 -0.5537 1.1798 C 0 0 0 0 0 0 -0.0050 -4.1187 -0.0250 C 0 0 0 0 0 0 0.2517 -4.8234 -1.1506 C 0 0 0 0 0 0 0.2086 -6.3508 -1.2053 C 0 0 2 0 0 0 -0.6224 -6.5937 -1.8647 H 0 0 0 0 0 0 -0.1270 -6.8784 0.1100 N 0 0 0 0 0 0 -0.4092 -6.1783 1.2078 C 0 0 0 0 0 0 -0.7226 -6.9207 2.2556 N 0 0 0 0 0 0 -0.6082 -8.1607 1.6852 C 0 0 0 0 0 0 -0.2743 -8.1934 0.3939 N 0 0 0 0 0 0 -0.9138 -9.4152 2.4279 C 0 0 0 0 0 0 -2.3998 -9.7861 2.3338 C 0 0 0 0 0 0 -2.7305 -11.0791 3.0862 C 0 0 0 0 0 0 -4.1109 -11.3449 2.9625 O 0 0 0 0 0 0 -0.3550 -4.7938 1.1398 N 0 0 0 0 0 0 1.5072 -6.9657 -1.7284 C 0 0 0 0 0 0 2.7418 -6.5182 -1.2026 C 0 0 0 0 0 0 3.9569 -7.0682 -1.6526 C 0 0 0 0 0 0 3.9498 -8.0771 -2.6326 C 0 0 0 0 0 0 2.7265 -8.5343 -3.1574 C 0 0 0 0 0 0 1.5067 -7.9879 -2.7113 C 0 0 0 0 0 0 0.0417 -8.5967 -3.3984 Cl 0 0 0 0 0 0 0.9076 2.0818 -0.2805 H 0 0 0 0 0 0 -0.8486 2.0986 -0.4887 H 0 0 0 0 0 0 -0.1559 2.0603 1.1324 H 0 0 0 0 0 0 -0.8655 0.0540 -1.9194 H 0 0 0 0 0 0 -0.8674 -2.4131 -1.9822 H 0 0 0 0 0 0 0.8319 -2.5112 1.9921 H 0 0 0 0 0 0 0.8157 -0.0415 2.0564 H 0 0 0 0 0 0 0.4982 -4.3207 -2.0747 H 0 0 0 0 0 0 -0.2978 -10.2216 2.0280 H 0 0 0 0 0 0 -0.6228 -9.2855 3.4705 H 0 0 0 0 0 0 -3.0003 -8.9660 2.7304 H 0 0 0 0 0 0 -2.6784 -9.8914 1.2841 H 0 0 0 0 0 0 -2.1623 -11.9172 2.6796 H 0 0 0 0 0 0 -2.4733 -10.9874 4.1426 H 0 0 0 0 0 0 -4.3157 -12.1500 3.4153 H 0 0 0 0 0 0 -0.6206 -4.2820 1.9668 H 0 0 0 0 0 0 2.7592 -5.7504 -0.4421 H 0 0 0 0 0 0 4.8935 -6.7181 -1.2425 H 0 0 0 0 0 0 4.8800 -8.5033 -2.9792 H 0 0 0 0 0 0 2.7197 -9.3122 -3.9066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC01889885 > 10_S_12_22_9_11 > -7.5076 > 5.80539e-05 > 1 > 10_S_12_22_9_11 > 10_S_12_22_9_11 > ZINC01889885-1855 $$$$ ZINC01889903 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1829 -0.4107 0.3477 C 0 0 0 0 0 0 1.7240 0.7839 0.8984 C 0 0 0 0 0 0 1.3629 1.8028 0.0595 C 0 0 0 0 0 0 0.6307 1.3066 -0.9825 O 0 0 0 0 0 0 0.5294 -0.0365 -0.7912 C 0 0 0 0 0 0 1.6160 3.2852 0.0773 C 0 0 1 0 0 0 2.6910 3.4467 0.1532 H 0 0 0 0 0 0 1.1624 3.9730 -1.2110 C 0 0 0 0 0 0 0.3570 5.0591 -1.2252 C 0 0 0 0 0 0 -0.1402 5.5568 -0.0257 N 0 0 0 0 0 0 0.1949 5.0038 1.2014 C 0 0 0 0 0 0 1.0086 3.9490 1.2239 N 0 0 0 0 0 0 1.2452 3.6231 2.5178 N 0 0 0 0 0 0 0.4990 4.5179 3.1686 C 0 0 0 0 0 0 -0.1882 5.4165 2.3975 N 0 0 0 0 0 0 0.3854 4.4852 4.6536 C 0 0 0 0 0 0 -0.7658 3.5826 5.1170 C 0 0 0 0 0 0 -0.8995 3.5387 6.6427 C 0 0 0 0 0 0 -1.9743 2.6917 6.9871 O 0 0 0 0 0 0 -0.1227 5.6760 -2.4736 C 0 0 0 0 0 0 -0.4220 4.8791 -3.6007 C 0 0 0 0 0 0 -0.8693 5.4813 -4.7933 C 0 0 0 0 0 0 -1.0138 6.8796 -4.8665 C 0 0 0 0 0 0 -0.7107 7.6780 -3.7475 C 0 0 0 0 0 0 -0.2646 7.0788 -2.5528 C 0 0 0 0 0 0 -1.6160 7.6907 -6.4780 Br 0 0 0 0 0 0 1.2577 -1.4151 0.7384 H 0 0 0 0 0 0 2.2999 0.8955 1.8060 H 0 0 0 0 0 0 -0.0342 -0.5695 -1.5435 H 0 0 0 0 0 0 1.5346 3.5474 -2.1317 H 0 0 0 0 0 0 -0.7993 6.3195 -0.0182 H 0 0 0 0 0 0 1.3298 4.1378 5.0737 H 0 0 0 0 0 0 0.2357 5.5024 5.0165 H 0 0 0 0 0 0 -1.6993 3.9363 4.6767 H 0 0 0 0 0 0 -0.6085 2.5735 4.7329 H 0 0 0 0 0 0 0.0175 3.1635 7.0996 H 0 0 0 0 0 0 -1.0833 4.5371 7.0426 H 0 0 0 0 0 0 -2.0609 2.6634 7.9289 H 0 0 0 0 0 0 -0.3255 3.8040 -3.5543 H 0 0 0 0 0 0 -1.1044 4.8721 -5.6536 H 0 0 0 0 0 0 -0.8177 8.7508 -3.8099 H 0 0 0 0 0 0 -0.0206 7.7022 -1.7051 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01889903 > 6_R_12_3_8_7 > -13.057 > 0.000120219 > 1 > 6_R_12_3_8_7 > 6_R_12_3_8_7 > ZINC01889903-1856 $$$$ ZINC01889906 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.5282 6.3803 -2.9710 C 0 0 0 0 0 0 -3.7296 6.0336 -1.6062 C 0 0 0 0 0 0 -2.8752 5.0002 -1.3339 C 0 0 0 0 0 0 -2.1558 4.6858 -2.4518 O 0 0 0 0 0 0 -2.5643 5.5320 -3.4356 C 0 0 0 0 0 0 -2.6037 4.1948 -0.0950 C 0 0 2 0 0 0 -2.4917 4.8834 0.7421 H 0 0 0 0 0 0 -1.2988 3.4022 -0.1821 C 0 0 0 0 0 0 -1.2284 2.0693 0.0365 C 0 0 0 0 0 0 -2.3795 1.3733 0.3901 N 0 0 0 0 0 0 -3.6185 1.9896 0.4860 C 0 0 0 0 0 0 -3.6994 3.2972 0.2445 N 0 0 0 0 0 0 -4.9774 3.6911 0.4623 N 0 0 0 0 0 0 -5.5718 2.5377 0.7740 C 0 0 0 0 0 0 -4.7673 1.4310 0.8262 N 0 0 0 0 0 0 -7.0181 2.4928 1.1279 C 0 0 0 0 0 0 -7.2456 2.7216 2.6280 C 0 0 0 0 0 0 -8.7282 2.6751 3.0110 C 0 0 0 0 0 0 -8.8520 2.8968 4.3991 O 0 0 0 0 0 0 0.0421 1.3234 0.0102 C 0 0 0 0 0 0 1.2380 1.9186 0.4697 C 0 0 0 0 0 0 2.4482 1.1983 0.4275 C 0 0 0 0 0 0 2.4706 -0.1148 -0.0789 C 0 0 0 0 0 0 1.2830 -0.7093 -0.5451 C 0 0 0 0 0 0 0.0709 0.0077 -0.5028 C 0 0 0 0 0 0 4.1059 -1.0844 -0.1362 Br 0 0 0 0 0 0 -4.0283 7.1494 -3.5415 H 0 0 0 0 0 0 -4.4217 6.4751 -0.9035 H 0 0 0 0 0 0 -2.0780 5.3976 -4.3912 H 0 0 0 0 0 0 -0.4160 3.9700 -0.4379 H 0 0 0 0 0 0 -2.3385 0.3927 0.6194 H 0 0 0 0 0 0 -7.5484 3.2474 0.5459 H 0 0 0 0 0 0 -7.4222 1.5253 0.8288 H 0 0 0 0 0 0 -6.6968 1.9672 3.1938 H 0 0 0 0 0 0 -6.8233 3.6866 2.9125 H 0 0 0 0 0 0 -9.2904 3.4387 2.4711 H 0 0 0 0 0 0 -9.1616 1.7059 2.7590 H 0 0 0 0 0 0 -9.7665 2.8657 4.6402 H 0 0 0 0 0 0 1.2350 2.9222 0.8684 H 0 0 0 0 0 0 3.3618 1.6507 0.7840 H 0 0 0 0 0 0 1.3057 -1.7145 -0.9394 H 0 0 0 0 0 0 -0.8306 -0.4528 -0.8796 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01889906 > 6_S_12_3_8_7 > -12.8744 > 6.48802e-05 > 1 > 6_S_12_3_8_7 > 6_S_12_3_8_7 > ZINC01889906-1857 $$$$ ZINC01889910 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1827 -0.4103 0.3469 C 0 0 0 0 0 0 1.7233 0.7844 0.8979 C 0 0 0 0 0 0 1.3626 1.8032 0.0586 C 0 0 0 0 0 0 0.6314 1.3067 -0.9839 O 0 0 0 0 0 0 0.5301 -0.0364 -0.7925 C 0 0 0 0 0 0 1.6155 3.2856 0.0763 C 0 0 1 0 0 0 2.6905 3.4472 0.1521 H 0 0 0 0 0 0 1.1618 3.9736 -1.2118 C 0 0 0 0 0 0 0.3567 5.0599 -1.2257 C 0 0 0 0 0 0 -0.1403 5.5575 -0.0261 N 0 0 0 0 0 0 0.1948 5.0043 1.2009 C 0 0 0 0 0 0 1.0083 3.9493 1.2232 N 0 0 0 0 0 0 1.2451 3.6233 2.5171 N 0 0 0 0 0 0 0.4992 4.5181 3.1680 C 0 0 0 0 0 0 -0.1880 5.4169 2.3971 N 0 0 0 0 0 0 0.3859 4.4854 4.6530 C 0 0 0 0 0 0 -0.7652 3.5829 5.1167 C 0 0 0 0 0 0 -0.8986 3.5390 6.6424 C 0 0 0 0 0 0 -1.9732 2.6920 6.9872 O 0 0 0 0 0 0 -0.1230 5.6771 -2.4739 C 0 0 0 0 0 0 -0.4226 4.8807 -3.6012 C 0 0 0 0 0 0 -0.8700 5.4832 -4.7937 C 0 0 0 0 0 0 -1.0142 6.8818 -4.8668 C 0 0 0 0 0 0 -0.7106 7.6797 -3.7473 C 0 0 0 0 0 0 -0.2645 7.0800 -2.5529 C 0 0 0 0 0 0 -1.5602 7.6176 -6.3277 Cl 0 0 0 0 0 0 1.2574 -1.4147 0.7378 H 0 0 0 0 0 0 2.2984 0.8962 1.8059 H 0 0 0 0 0 0 -0.0329 -0.5695 -1.5453 H 0 0 0 0 0 0 1.5337 3.5481 -2.1327 H 0 0 0 0 0 0 -0.7992 6.3203 -0.0190 H 0 0 0 0 0 0 1.3304 4.1379 5.0729 H 0 0 0 0 0 0 0.2363 5.5026 5.0159 H 0 0 0 0 0 0 -1.6989 3.9366 4.6766 H 0 0 0 0 0 0 -0.6080 2.5737 4.7326 H 0 0 0 0 0 0 0.0186 3.1638 7.0991 H 0 0 0 0 0 0 -1.0822 4.5374 7.0423 H 0 0 0 0 0 0 -2.0596 2.6638 7.9291 H 0 0 0 0 0 0 -0.3264 3.8056 -3.5551 H 0 0 0 0 0 0 -1.1050 4.8732 -5.6534 H 0 0 0 0 0 0 -0.8169 8.7528 -3.8082 H 0 0 0 0 0 0 -0.0202 7.7030 -1.7051 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01889910 > 6_R_12_3_8_7 > -12.8986 > 5.4045e-05 > 1 > 6_R_12_3_8_7 > 6_R_12_3_8_7 > ZINC01889910-1858 $$$$ ZINC01890452 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2971 5.6795 -3.8317 C 0 0 0 0 0 0 1.1871 6.3502 -4.6249 C 0 0 0 0 0 0 1.3523 6.5389 -6.0134 C 0 0 0 0 0 0 0.3403 7.1526 -6.7741 C 0 0 0 0 0 0 -0.8423 7.5850 -6.1481 C 0 0 0 0 0 0 -1.0152 7.4018 -4.7634 C 0 0 0 0 0 0 -0.0072 6.7757 -3.9914 C 0 0 0 0 0 0 -0.1174 6.5852 -2.5880 N 0 0 0 0 0 0 -1.2090 6.5214 -1.8059 C 0 0 0 0 0 0 -2.3630 6.6626 -2.2057 O 0 0 0 0 0 0 -0.9599 6.2203 -0.3152 C 0 0 1 0 0 0 -1.5883 6.9501 0.1989 H 0 0 0 0 0 0 -1.5245 4.8080 0.0419 C 0 0 1 0 0 0 -2.2344 4.4866 -0.7230 H 0 0 0 0 0 0 -0.4575 3.8242 0.0377 N 0 0 0 0 0 0 0.8457 4.0395 0.1804 C 0 0 0 0 0 0 1.5774 2.9401 0.1912 N 0 0 0 0 0 0 0.5811 2.0132 0.0379 C 0 0 0 0 0 0 -0.6612 2.4901 -0.0525 N 0 0 0 0 0 0 0.8404 0.5463 0.0474 C 0 0 0 0 0 0 0.8242 -0.0241 1.4718 C 0 0 0 0 0 0 1.0741 -1.5354 1.5030 C 0 0 0 0 0 0 1.0652 -1.9745 2.8438 O 0 0 0 0 0 0 1.3030 5.3415 0.3036 N 0 0 0 0 0 0 0.4862 6.4620 0.1786 C 0 0 0 0 0 0 0.9370 7.6872 0.4961 C 0 0 0 0 0 0 -2.2798 4.8050 1.3713 C 0 0 0 0 0 0 -1.5955 4.9890 2.5945 C 0 0 0 0 0 0 -2.3033 4.9901 3.8123 C 0 0 0 0 0 0 -3.6993 4.8114 3.8168 C 0 0 0 0 0 0 -4.3877 4.6325 2.6023 C 0 0 0 0 0 0 -3.6811 4.6304 1.3837 C 0 0 0 0 0 0 -4.5651 4.8150 5.3084 Cl 0 0 0 0 0 0 1.9193 4.7955 -3.3165 H 0 0 0 0 0 0 3.1133 5.3613 -4.4809 H 0 0 0 0 0 0 2.7070 6.3675 -3.0919 H 0 0 0 0 0 0 2.2570 6.2129 -6.5058 H 0 0 0 0 0 0 0.4717 7.2938 -7.8373 H 0 0 0 0 0 0 -1.6196 8.0610 -6.7278 H 0 0 0 0 0 0 -1.9293 7.7577 -4.3120 H 0 0 0 0 0 0 0.7485 6.3987 -2.1066 H 0 0 0 0 0 0 0.0877 0.0496 -0.5660 H 0 0 0 0 0 0 1.8049 0.3563 -0.4241 H 0 0 0 0 0 0 1.5799 0.4858 2.0712 H 0 0 0 0 0 0 -0.1376 0.1972 1.9374 H 0 0 0 0 0 0 0.3022 -2.0652 0.9426 H 0 0 0 0 0 0 2.0367 -1.7777 1.0499 H 0 0 0 0 0 0 1.1945 -2.9116 2.8673 H 0 0 0 0 0 0 2.2753 5.4337 0.5608 H 0 0 0 0 0 0 1.9436 7.8535 0.8532 H 0 0 0 0 0 0 0.2986 8.5563 0.4088 H 0 0 0 0 0 0 -0.5246 5.1287 2.6065 H 0 0 0 0 0 0 -1.7769 5.1276 4.7452 H 0 0 0 0 0 0 -5.4592 4.4969 2.6070 H 0 0 0 0 0 0 -4.2223 4.4935 0.4581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01890452 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > 7.92137 > 0.000117881 > 1 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > ZINC01890452-1859 $$$$ ZINC01890485 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.6218 4.6278 2.3987 C 0 0 0 0 0 0 0.2225 3.7709 1.2073 C 0 0 0 0 0 0 -0.9959 3.0603 1.2456 C 0 0 0 0 0 0 -1.3970 2.2748 0.1487 C 0 0 0 0 0 0 -0.5801 2.1941 -0.9938 C 0 0 0 0 0 0 0.6375 2.8986 -1.0406 C 0 0 0 0 0 0 1.0432 3.6955 0.0551 C 0 0 0 0 0 0 2.2748 4.3965 0.0643 N 0 0 0 0 0 0 2.9126 4.9956 -0.9552 C 0 0 0 0 0 0 2.5721 4.9186 -2.1338 O 0 0 0 0 0 0 4.1281 5.8569 -0.5679 C 0 0 1 0 0 0 4.7811 5.8162 -1.4419 H 0 0 0 0 0 0 3.6661 7.3398 -0.4066 C 0 0 1 0 0 0 2.7412 7.4965 -0.9663 H 0 0 0 0 0 0 3.3520 7.6037 0.9853 N 0 0 0 0 0 0 3.8287 6.9754 2.0545 C 0 0 0 0 0 0 3.3760 7.4437 3.2026 N 0 0 0 0 0 0 2.5665 8.4408 2.7277 C 0 0 0 0 0 0 2.5089 8.5749 1.4018 N 0 0 0 0 0 0 1.7057 9.2651 3.6203 C 0 0 0 0 0 0 0.3655 8.5718 3.9000 C 0 0 0 0 0 0 -0.5500 9.3973 4.8088 C 0 0 0 0 0 0 -1.7389 8.6719 5.0351 O 0 0 0 0 0 0 4.6832 5.8999 1.8736 N 0 0 0 0 0 0 4.9423 5.3215 0.6326 C 0 0 0 0 0 0 5.8706 4.3605 0.4935 C 0 0 0 0 0 0 4.6826 8.3459 -0.9458 C 0 0 0 0 0 0 5.9811 8.4355 -0.3936 C 0 0 0 0 0 0 6.9078 9.3669 -0.9012 C 0 0 0 0 0 0 6.5431 10.2153 -1.9643 C 0 0 0 0 0 0 5.2530 10.1319 -2.5194 C 0 0 0 0 0 0 4.3271 9.2005 -2.0130 C 0 0 0 0 0 0 4.9031 10.9479 -3.5408 F 0 0 0 0 0 0 1.5431 4.2573 2.8485 H 0 0 0 0 0 0 0.7760 5.6628 2.0905 H 0 0 0 0 0 0 -0.1509 4.6257 3.1680 H 0 0 0 0 0 0 -1.6339 3.1172 2.1157 H 0 0 0 0 0 0 -2.3324 1.7352 0.1832 H 0 0 0 0 0 0 -0.8848 1.5912 -1.8367 H 0 0 0 0 0 0 1.2540 2.8148 -1.9239 H 0 0 0 0 0 0 2.6625 4.5827 0.9758 H 0 0 0 0 0 0 2.2392 9.4493 4.5532 H 0 0 0 0 0 0 1.5392 10.2376 3.1553 H 0 0 0 0 0 0 -0.1418 8.3730 2.9545 H 0 0 0 0 0 0 0.5543 7.5993 4.3574 H 0 0 0 0 0 0 -0.0645 9.6036 5.7640 H 0 0 0 0 0 0 -0.7907 10.3559 4.3462 H 0 0 0 0 0 0 -2.3230 9.1887 5.5715 H 0 0 0 0 0 0 5.1161 5.5389 2.7119 H 0 0 0 0 0 0 6.0743 3.9189 -0.4730 H 0 0 0 0 0 0 6.4465 3.9931 1.3310 H 0 0 0 0 0 0 6.2746 7.7915 0.4227 H 0 0 0 0 0 0 7.8986 9.4317 -0.4755 H 0 0 0 0 0 0 7.2487 10.9318 -2.3577 H 0 0 0 0 0 0 3.3413 9.1518 -2.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC01890485 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > 6.90502 > 5.42995e-05 > 1 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > 11_S_9_25_13_12 > 13_R_15_27_11_14 > ZINC01890485-1860 $$$$ ZINC01890491 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.9079 9.4997 -2.3858 C 0 0 0 0 0 0 6.5889 10.3615 -1.3348 C 0 0 0 0 0 0 7.9565 10.6753 -1.4844 C 0 0 0 0 0 0 8.6146 11.4669 -0.5254 C 0 0 0 0 0 0 7.9060 11.9528 0.5878 C 0 0 0 0 0 0 6.5415 11.6458 0.7446 C 0 0 0 0 0 0 5.8732 10.8411 -0.2095 C 0 0 0 0 0 0 4.4930 10.5182 -0.1147 N 0 0 0 0 0 0 3.6820 10.4892 0.9570 C 0 0 0 0 0 0 4.0229 10.7927 2.0984 O 0 0 0 0 0 0 2.2394 10.0096 0.7043 C 0 0 2 0 0 0 1.6316 10.7410 1.2405 H 0 0 0 0 0 0 2.0087 8.6315 1.4040 C 0 0 2 0 0 0 2.7772 8.4666 2.1621 H 0 0 0 0 0 0 2.1514 7.5514 0.4454 N 0 0 0 0 0 0 2.0336 7.6176 -0.8762 C 0 0 0 0 0 0 2.1607 6.4549 -1.4895 N 0 0 0 0 0 0 2.3718 5.6546 -0.3984 C 0 0 0 0 0 0 2.3690 6.2614 0.7892 N 0 0 0 0 0 0 2.5198 4.1760 -0.5033 C 0 0 0 0 0 0 1.1605 3.4652 -0.4649 C 0 0 0 0 0 0 1.2909 1.9413 -0.5536 C 0 0 0 0 0 0 0.0016 1.3683 -0.5360 O 0 0 0 0 0 0 1.7949 8.8467 -1.4696 N 0 0 0 0 0 0 1.7760 10.0509 -0.7711 C 0 0 0 0 0 0 1.3522 11.1843 -1.3551 C 0 0 0 0 0 0 0.6607 8.5607 2.1207 C 0 0 0 0 0 0 -0.5504 8.5790 1.3914 C 0 0 0 0 0 0 -1.7865 8.5156 2.0636 C 0 0 0 0 0 0 -1.8202 8.4365 3.4692 C 0 0 0 0 0 0 -0.6190 8.4218 4.2018 C 0 0 0 0 0 0 0.6164 8.4851 3.5304 C 0 0 0 0 0 0 -0.6525 8.3483 5.5529 F 0 0 0 0 0 0 5.1176 10.0603 -2.8855 H 0 0 0 0 0 0 6.6148 9.1675 -3.1465 H 0 0 0 0 0 0 5.4714 8.6111 -1.9280 H 0 0 0 0 0 0 8.5115 10.3095 -2.3360 H 0 0 0 0 0 0 9.6622 11.7032 -0.6444 H 0 0 0 0 0 0 8.4065 12.5648 1.3239 H 0 0 0 0 0 0 6.0241 12.0461 1.6036 H 0 0 0 0 0 0 4.0649 10.1923 -0.9672 H 0 0 0 0 0 0 3.1519 3.8246 0.3130 H 0 0 0 0 0 0 3.0432 3.9395 -1.4300 H 0 0 0 0 0 0 0.5416 3.8297 -1.2861 H 0 0 0 0 0 0 0.6392 3.7344 0.4552 H 0 0 0 0 0 0 1.8713 1.5547 0.2857 H 0 0 0 0 0 0 1.8032 1.6496 -1.4718 H 0 0 0 0 0 0 0.0779 0.4254 -0.5629 H 0 0 0 0 0 0 1.5651 8.8126 -2.4525 H 0 0 0 0 0 0 1.0167 11.2098 -2.3823 H 0 0 0 0 0 0 1.3280 12.1178 -0.8087 H 0 0 0 0 0 0 -0.5375 8.6392 0.3125 H 0 0 0 0 0 0 -2.7092 8.5261 1.5020 H 0 0 0 0 0 0 -2.7645 8.3866 3.9905 H 0 0 0 0 0 0 1.5286 8.4737 4.1091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC01890491 > 11_R_9_25_13_12 > 13_S_15_27_11_14 > 7.16075 > 6.74153e-05 > 1 > 11_R_9_25_13_12 > 13_S_15_27_11_14 > 11_R_9_25_13_12 > 13_S_15_27_11_14 > ZINC01890491-1861 $$$$ ZINC01890498 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9078 -4.2000 -0.1167 C 0 0 0 0 0 0 0.5973 -2.7190 -0.2879 C 0 0 0 0 0 0 -0.4835 -2.2063 -0.9414 C 0 0 0 0 0 0 -0.6837 -0.6914 -1.0915 C 0 0 2 0 0 0 -0.6602 -0.4707 -2.1597 H 0 0 0 0 0 0 0.4284 0.0283 -0.4865 N 0 0 0 0 0 0 1.4748 -0.4928 0.1502 C 0 0 0 0 0 0 2.3390 0.4030 0.5933 N 0 0 0 0 0 0 1.7225 1.5405 0.1442 C 0 0 0 0 0 0 0.5734 1.3738 -0.5136 N 0 0 0 0 0 0 2.2533 2.9038 0.4247 C 0 0 0 0 0 0 1.7279 3.4563 1.7564 C 0 0 0 0 0 0 2.2601 4.8605 2.0602 C 0 0 0 0 0 0 1.7413 5.2918 3.2995 O 0 0 0 0 0 0 1.5496 -1.8721 0.2748 N 0 0 0 0 0 0 -2.0150 -0.2164 -0.5101 C 0 0 0 0 0 0 -2.9519 0.4497 -1.3294 C 0 0 0 0 0 0 -4.1936 0.8550 -0.8013 C 0 0 0 0 0 0 -4.5057 0.5937 0.5472 C 0 0 0 0 0 0 -3.5750 -0.0677 1.3695 C 0 0 0 0 0 0 -2.3320 -0.4670 0.8446 C 0 0 0 0 0 0 -3.8775 -0.3261 2.6634 F 0 0 0 0 0 0 -1.4791 -3.0674 -1.5676 C 0 0 0 0 0 0 -1.6459 -3.1621 -2.7823 O 0 0 0 0 0 0 -2.2136 -3.7048 -0.6433 N 0 0 0 0 0 0 -3.3688 -4.5063 -0.8025 C 0 0 0 0 0 0 -3.6742 -5.2210 -1.9839 C 0 0 0 0 0 0 -4.8430 -6.0015 -2.0507 C 0 0 0 0 0 0 -5.7036 -6.0760 -0.9401 C 0 0 0 0 0 0 -5.3963 -5.3730 0.2409 C 0 0 0 0 0 0 -4.2230 -4.5830 0.3192 C 0 0 0 0 0 0 -3.8467 -3.8683 1.4394 O 0 0 0 0 0 0 -4.7963 -3.7142 2.4838 C 0 0 0 0 0 0 1.8785 -4.3631 0.3532 H 0 0 0 0 0 0 0.1551 -4.6858 0.5052 H 0 0 0 0 0 0 0.9247 -4.7020 -1.0855 H 0 0 0 0 0 0 3.3427 2.8605 0.4382 H 0 0 0 0 0 0 1.9756 3.5676 -0.3948 H 0 0 0 0 0 0 0.6371 3.4747 1.7330 H 0 0 0 0 0 0 2.0062 2.7757 2.5624 H 0 0 0 0 0 0 3.3503 4.8586 2.1057 H 0 0 0 0 0 0 1.9634 5.5625 1.2792 H 0 0 0 0 0 0 2.0606 6.1627 3.4861 H 0 0 0 0 0 0 2.3629 -2.2361 0.7485 H 0 0 0 0 0 0 -2.7242 0.6475 -2.3675 H 0 0 0 0 0 0 -4.9084 1.3629 -1.4322 H 0 0 0 0 0 0 -5.4577 0.8991 0.9548 H 0 0 0 0 0 0 -1.6266 -0.9717 1.4880 H 0 0 0 0 0 0 -2.0234 -3.4551 0.3155 H 0 0 0 0 0 0 -3.0229 -5.1843 -2.8446 H 0 0 0 0 0 0 -5.0763 -6.5438 -2.9556 H 0 0 0 0 0 0 -6.6001 -6.6767 -0.9927 H 0 0 0 0 0 0 -6.0746 -5.4592 1.0755 H 0 0 0 0 0 0 -5.0088 -4.6657 2.9725 H 0 0 0 0 0 0 -4.3934 -3.0390 3.2388 H 0 0 0 0 0 0 -5.7269 -3.2789 2.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01890498 > 4_R_6_3_16_5 > 10.0936 > 0.00010201 > 1 > 4_R_6_3_16_5 > 4_R_6_3_16_5 > ZINC01890498-1862 $$$$ ZINC01890501 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7813 3.7669 6.5821 C 0 0 0 0 0 0 -3.9863 3.6828 5.1799 O 0 0 0 0 0 0 -4.0560 4.8625 4.4649 C 0 0 0 0 0 0 -4.1789 6.1418 5.0619 C 0 0 0 0 0 0 -4.2512 7.2983 4.2620 C 0 0 0 0 0 0 -4.2076 7.1904 2.8602 C 0 0 0 0 0 0 -4.0874 5.9256 2.2562 C 0 0 0 0 0 0 -4.0016 4.7630 3.0570 C 0 0 0 0 0 0 -3.8873 3.4539 2.5283 N 0 0 0 0 0 0 -3.3213 3.0557 1.3769 C 0 0 0 0 0 0 -2.9029 3.8244 0.5127 O 0 0 0 0 0 0 -3.2080 1.5313 1.1622 C 0 0 2 0 0 0 -3.9432 1.0745 1.8263 H 0 0 0 0 0 0 -1.8195 0.9633 1.6010 C 0 0 1 0 0 0 -1.9628 -0.1097 1.7325 H 0 0 0 0 0 0 -0.8778 1.0596 0.4964 N 0 0 0 0 0 0 -1.1917 0.9657 -0.7930 C 0 0 0 0 0 0 -0.1468 0.9236 -1.6020 N 0 0 0 0 0 0 0.8535 0.9794 -0.6700 C 0 0 0 0 0 0 0.4722 1.0185 0.6074 N 0 0 0 0 0 0 2.2951 1.0322 -1.0415 C 0 0 0 0 0 0 2.7797 2.4741 -1.2434 C 0 0 0 0 0 0 4.2631 2.5455 -1.6205 C 0 0 0 0 0 0 4.6313 3.8956 -1.8006 O 0 0 0 0 0 0 -2.5290 0.8608 -1.1486 N 0 0 0 0 0 0 -3.5853 1.0798 -0.2642 C 0 0 0 0 0 0 -4.8605 0.8867 -0.6421 C 0 0 0 0 0 0 -1.3074 1.4805 2.9544 C 0 0 0 0 0 0 -1.6226 0.7662 4.1320 C 0 0 0 0 0 0 -1.1967 1.2380 5.3891 C 0 0 0 0 0 0 -0.4552 2.4314 5.4789 C 0 0 0 0 0 0 -0.1378 3.1520 4.3133 C 0 0 0 0 0 0 -0.5607 2.6788 3.0574 C 0 0 0 0 0 0 0.5712 4.3012 4.4044 F 0 0 0 0 0 0 -3.6335 2.7647 6.9840 H 0 0 0 0 0 0 -2.8915 4.3514 6.8211 H 0 0 0 0 0 0 -4.6462 4.2001 7.0858 H 0 0 0 0 0 0 -4.2230 6.2634 6.1329 H 0 0 0 0 0 0 -4.3425 8.2704 4.7245 H 0 0 0 0 0 0 -4.2654 8.0764 2.2447 H 0 0 0 0 0 0 -4.0631 5.8645 1.1781 H 0 0 0 0 0 0 -4.0830 2.7321 3.2045 H 0 0 0 0 0 0 2.8798 0.5442 -0.2611 H 0 0 0 0 0 0 2.4438 0.4539 -1.9537 H 0 0 0 0 0 0 2.1790 2.9495 -2.0204 H 0 0 0 0 0 0 2.6053 3.0441 -0.3294 H 0 0 0 0 0 0 4.8809 2.1035 -0.8372 H 0 0 0 0 0 0 4.4536 1.9934 -2.5422 H 0 0 0 0 0 0 5.5504 3.9431 -2.0198 H 0 0 0 0 0 0 -2.7060 0.7157 -2.1307 H 0 0 0 0 0 0 -5.6799 1.0559 0.0422 H 0 0 0 0 0 0 -5.1146 0.5666 -1.6425 H 0 0 0 0 0 0 -2.1943 -0.1493 4.0781 H 0 0 0 0 0 0 -1.4385 0.6857 6.2853 H 0 0 0 0 0 0 -0.1259 2.7997 6.4389 H 0 0 0 0 0 0 -0.3156 3.2476 2.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC01890501 > 12_R_10_26_14_13 > 14_R_16_28_12_15 > 12.8603 > 8.2692e-05 > 1 > 12_R_10_26_14_13 > 14_R_16_28_12_15 > 12_R_10_26_14_13 > 14_R_16_28_12_15 > ZINC01890501-1863 $$$$ ZINC01891206 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4217 -5.7343 11.5966 C 0 0 0 0 0 0 -2.6559 -5.4467 10.2912 C 0 0 0 0 0 0 -1.7197 -6.6290 9.9850 C 0 0 0 0 0 0 -1.8055 -4.1689 10.4319 C 0 0 0 0 0 0 -3.6067 -5.3494 9.1643 N 0 0 2 0 0 0 -4.6156 -3.9854 8.8393 S 0 0 0 0 0 0 -5.0257 -3.3921 10.1194 O 0 0 0 0 0 0 -5.6118 -4.4393 7.8612 O 0 0 0 0 0 0 -3.5024 -2.8509 8.0134 C 0 0 0 0 0 0 -3.4598 -1.4954 8.3926 C 0 0 0 0 0 0 -2.5577 -0.6169 7.7515 C 0 0 0 0 0 0 -1.6896 -1.0740 6.7346 C 0 0 0 0 0 0 -1.7535 -2.4554 6.3765 C 0 0 0 0 0 0 -2.6511 -3.3384 7.0064 C 0 0 0 0 0 0 -0.5837 -2.7927 5.1050 S 0 0 0 0 0 0 -0.1140 -1.0828 5.1569 C 0 0 0 0 0 0 -0.7590 -0.3095 6.0372 N 0 0 0 0 0 0 0.8680 -0.4562 4.3608 N 0 0 0 0 0 0 1.6819 -0.9975 3.4395 C 0 0 0 0 0 0 1.6996 -2.1908 3.1479 O 0 0 0 0 0 0 2.6480 -0.0494 2.7149 C 0 0 0 0 0 0 2.6899 1.3329 3.2998 C 0 0 0 0 0 0 3.5138 1.8014 4.2926 C 0 0 0 0 0 0 3.2721 3.1671 4.6206 C 0 0 0 0 0 0 2.2705 3.7227 3.8691 C 0 0 0 0 0 0 1.6076 2.5812 2.7348 S 0 0 0 0 0 0 -4.0481 -6.6228 11.5110 H 0 0 0 0 0 0 -2.7343 -5.9013 12.4267 H 0 0 0 0 0 0 -4.0676 -4.9058 11.8868 H 0 0 0 0 0 0 -1.1686 -6.4711 9.0566 H 0 0 0 0 0 0 -0.9838 -6.7697 10.7780 H 0 0 0 0 0 0 -2.2696 -7.5656 9.8846 H 0 0 0 0 0 0 -2.4096 -3.2995 10.6921 H 0 0 0 0 0 0 -1.0616 -4.2790 11.2218 H 0 0 0 0 0 0 -1.2647 -3.9393 9.5133 H 0 0 0 0 0 0 -4.1641 -6.1932 9.0437 H 0 0 0 0 0 0 -4.1176 -1.1404 9.1740 H 0 0 0 0 0 0 -2.5214 0.4234 8.0358 H 0 0 0 0 0 0 -2.6947 -4.3828 6.7349 H 0 0 0 0 0 0 0.9821 0.5365 4.5037 H 0 0 0 0 0 0 2.3558 -0.0020 1.6655 H 0 0 0 0 0 0 3.6441 -0.4923 2.7355 H 0 0 0 0 0 0 4.2722 1.2169 4.7946 H 0 0 0 0 0 0 3.8347 3.6856 5.3843 H 0 0 0 0 0 0 1.8856 4.7326 3.9048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC01891206 > -25.3481 > 7.03997e-05 > 1 > 5_R_6_2_36 > 5_R_6_2_36 > ZINC01891206-1864 $$$$ ZINC01891211 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5244 4.1809 -4.6167 C 0 0 0 0 0 0 -3.1853 5.2303 -3.5493 C 0 0 0 0 0 0 -4.2170 6.3711 -3.5673 C 0 0 0 0 0 0 -3.0770 4.5756 -2.1611 C 0 0 0 0 0 0 -2.5830 5.5367 -1.1769 N 0 0 2 0 0 0 -2.2935 4.9806 0.4121 S 0 0 0 0 0 0 -3.4267 4.1221 0.7844 O 0 0 0 0 0 0 -1.9280 6.1551 1.2128 O 0 0 0 0 0 0 -0.8469 3.9484 0.1967 C 0 0 0 0 0 0 0.3369 4.5053 -0.3232 C 0 0 0 0 0 0 1.4719 3.6861 -0.5135 C 0 0 0 0 0 0 1.4439 2.3114 -0.1903 C 0 0 0 0 0 0 0.2281 1.7753 0.3345 C 0 0 0 0 0 0 -0.9101 2.5827 0.5268 C 0 0 0 0 0 0 0.4325 0.0560 0.6593 S 0 0 0 0 0 0 2.0943 0.1901 0.0747 C 0 0 0 0 0 0 2.4853 1.4047 -0.3332 N 0 0 0 0 0 0 2.9305 -0.9543 0.0588 N 0 0 0 0 0 0 4.1950 -1.0995 -0.3769 C 0 0 0 0 0 0 4.8981 -0.1921 -0.8166 O 0 0 0 0 0 0 4.7740 -2.4567 -0.2504 C 0 0 0 0 0 0 6.0834 -2.8594 -0.3146 C 0 0 0 0 0 0 6.2491 -4.2686 -0.1632 C 0 0 0 0 0 0 5.0599 -4.9293 0.0062 C 0 0 0 0 0 0 3.7073 -3.8294 -0.0231 S 0 0 0 0 0 0 -4.4908 3.7136 -4.4241 H 0 0 0 0 0 0 -3.5636 4.6277 -5.6107 H 0 0 0 0 0 0 -2.7731 3.3908 -4.6454 H 0 0 0 0 0 0 -2.2109 5.6503 -3.8060 H 0 0 0 0 0 0 -5.2082 6.0164 -3.2828 H 0 0 0 0 0 0 -3.9414 7.1755 -2.8854 H 0 0 0 0 0 0 -4.2965 6.8107 -4.5621 H 0 0 0 0 0 0 -2.3926 3.7263 -2.1958 H 0 0 0 0 0 0 -4.0441 4.1879 -1.8352 H 0 0 0 0 0 0 -3.1766 6.3616 -1.1223 H 0 0 0 0 0 0 0.3615 5.5571 -0.5726 H 0 0 0 0 0 0 2.3856 4.1021 -0.9104 H 0 0 0 0 0 0 -1.8269 2.1712 0.9237 H 0 0 0 0 0 0 2.5102 -1.7974 0.4126 H 0 0 0 0 0 0 6.9145 -2.1848 -0.4652 H 0 0 0 0 0 0 7.2224 -4.7384 -0.1878 H 0 0 0 0 0 0 4.8951 -5.9896 0.1388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC01891211 > -18.2288 > 7.04773e-05 > 1 > 5_R_6_4_35 > 5_R_6_4_35 > ZINC01891211-1865 $$$$ ZINC01892136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.8410 -4.7638 -3.7998 C 0 0 0 0 0 0 -2.5410 -4.0922 -2.8726 C 0 0 0 0 0 0 -2.1300 -3.9559 -1.4218 C 0 0 0 0 0 0 -1.3592 -2.2755 0.2413 C 0 0 0 0 0 0 -1.0561 -0.8204 0.2762 C 0 0 0 0 0 0 -1.9346 0.2375 0.1567 C 0 0 0 0 0 0 -1.2123 1.4149 0.0447 N 0 0 0 0 0 0 0.0655 1.0800 0.1229 C 0 0 0 0 0 0 0.2178 -0.2472 0.3097 N 0 0 0 0 0 0 1.5329 -0.7573 0.5061 C 0 0 0 0 0 0 1.7236 -1.6539 1.5792 C 0 0 0 0 0 0 2.9925 -2.2022 1.8421 C 0 0 0 0 0 0 4.0851 -1.8466 1.0333 C 0 0 0 0 0 0 3.9092 -0.9403 -0.0271 C 0 0 0 0 0 0 2.6384 -0.3836 -0.3032 C 0 0 0 0 0 0 2.5147 0.5756 -1.4316 C 0 0 0 0 0 0 1.9177 1.6970 -1.3130 N 0 0 0 0 0 0 1.2075 2.0432 -0.0887 C 0 0 0 0 0 0 3.1038 0.2252 -2.7482 C 0 0 0 0 0 0 3.8026 1.2020 -3.4933 C 0 0 0 0 0 0 4.3661 0.8727 -4.7418 C 0 0 0 0 0 0 4.2279 -0.4314 -5.2548 C 0 0 0 0 0 0 3.5190 -1.4046 -4.5240 C 0 0 0 0 0 0 2.9519 -1.0801 -3.2761 C 0 0 0 0 0 0 2.2541 -2.0287 -2.5972 F 0 0 0 0 0 0 5.6397 -2.5161 1.3440 Cl 0 0 0 0 0 0 -3.4372 0.2579 0.0615 C 0 0 0 0 0 0 -3.8279 -0.7310 -0.8850 O 0 0 0 0 0 0 -2.1914 -4.8248 -4.8219 H 0 0 0 0 0 0 -0.9127 -5.2676 -3.5679 H 0 0 0 0 0 0 -3.4656 -3.6113 -3.1662 H 0 0 0 0 0 0 -1.2796 -4.6068 -1.2109 H 0 0 0 0 0 0 -2.9557 -4.2740 -0.7829 H 0 0 0 0 0 0 -0.4969 -2.8846 0.5088 H 0 0 0 0 0 0 -2.1675 -2.5127 0.9355 H 0 0 0 0 0 0 0.8923 -1.9047 2.2198 H 0 0 0 0 0 0 3.1333 -2.8850 2.6684 H 0 0 0 0 0 0 4.7652 -0.6686 -0.6292 H 0 0 0 0 0 0 0.7985 3.0510 -0.1813 H 0 0 0 0 0 0 1.8650 2.0633 0.7825 H 0 0 0 0 0 0 3.9062 2.2077 -3.1090 H 0 0 0 0 0 0 4.9016 1.6230 -5.3075 H 0 0 0 0 0 0 4.6601 -0.6819 -6.2137 H 0 0 0 0 0 0 3.4066 -2.4013 -4.9250 H 0 0 0 0 0 0 -3.8967 0.0571 1.0300 H 0 0 0 0 0 0 -3.7911 1.2364 -0.2682 H 0 0 0 0 0 0 -4.7146 -0.5017 -1.1415 H 0 0 0 0 0 0 -1.7717 -2.5559 -1.1376 N 0 3 0 0 0 0 -2.5754 -1.9408 -1.2797 H 0 0 0 0 0 0 -1.0405 -2.2291 -1.7519 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 48 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01892136 > 10.7471 > 6.33452e-05 > 1 > ZINC01892136-1866 $$$$ ZINC01894878 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5329 -2.8591 0.2205 C 0 0 0 0 0 0 -3.9065 -2.9029 -0.0855 C 0 0 0 0 0 0 -4.5836 -1.7244 -0.4526 C 0 0 0 0 0 0 -3.8851 -0.5021 -0.5132 C 0 0 0 0 0 0 -2.5087 -0.4510 -0.2078 C 0 0 0 0 0 0 -1.8323 -1.6386 0.1607 C 0 0 0 0 0 0 -1.9117 0.8316 -0.3023 N 0 0 0 0 0 0 -0.6488 1.2270 -0.0836 C 0 0 0 0 0 0 0.2678 0.4827 0.2595 O 0 0 0 0 0 0 -0.3865 2.7222 -0.2915 C 0 0 0 0 0 0 1.0468 3.1504 0.0734 C 0 0 0 0 0 0 1.2839 4.6604 -0.1262 C 0 0 0 0 0 0 2.6665 5.0499 0.2281 N 0 0 0 0 0 0 3.6428 5.0297 -0.7086 C 0 0 0 0 0 0 3.4504 4.7087 -1.8824 O 0 0 0 0 0 0 4.9329 5.4318 -0.1684 C 0 0 0 0 0 0 6.0636 5.4569 -0.9071 C 0 0 0 0 0 0 7.4163 5.8741 -0.4980 C 0 0 0 0 0 0 7.6478 6.8934 0.4672 C 0 0 0 0 0 0 8.9601 7.2499 0.8536 C 0 0 0 0 0 0 10.0274 6.5637 0.2565 C 0 0 0 0 0 0 9.8149 5.5748 -0.6793 C 0 0 0 0 0 0 8.5213 5.2048 -1.0792 C 0 0 0 0 0 0 11.0075 5.0775 -1.0941 O 0 0 0 0 0 0 11.9882 5.7907 -0.3848 C 0 0 0 0 0 0 11.3596 6.7215 0.4590 O 0 0 0 0 0 0 4.7154 5.7774 1.5366 S 0 0 0 0 0 0 3.0202 5.4184 1.4900 C 0 0 0 0 0 0 2.0656 5.5456 2.8548 S 0 0 0 0 0 0 -4.5370 0.6471 -0.8693 O 0 0 0 0 0 0 -2.0114 -3.7625 0.5026 H 0 0 0 0 0 0 -4.4397 -3.8414 -0.0382 H 0 0 0 0 0 0 -5.6370 -1.7720 -0.6847 H 0 0 0 0 0 0 -0.7805 -1.6417 0.4018 H 0 0 0 0 0 0 -2.5760 1.5393 -0.5815 H 0 0 0 0 0 0 -0.5881 2.9637 -1.3356 H 0 0 0 0 0 0 -1.1005 3.2842 0.3116 H 0 0 0 0 0 0 1.2485 2.8762 1.1104 H 0 0 0 0 0 0 1.7561 2.5856 -0.5349 H 0 0 0 0 0 0 1.0748 4.9214 -1.1656 H 0 0 0 0 0 0 0.5499 5.2350 0.4399 H 0 0 0 0 0 0 5.9788 5.1828 -1.9510 H 0 0 0 0 0 0 6.8233 7.4324 0.9068 H 0 0 0 0 0 0 9.1401 8.0271 1.5813 H 0 0 0 0 0 0 8.3836 4.4215 -1.8100 H 0 0 0 0 0 0 12.6394 6.3137 -1.0862 H 0 0 0 0 0 0 12.5833 5.0988 0.2125 H 0 0 0 0 0 0 -5.4539 0.5073 -1.0510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 M END > ZINC01894878 > 5.24013 > 0.000169289 > 1 > ZINC01894878-1867 $$$$ ZINC01894881 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.1708 -3.8497 -0.7398 C 0 0 0 0 0 0 -2.2143 -2.8229 -0.6179 C 0 0 0 0 0 0 -0.9407 -3.0945 -0.0605 C 0 0 0 0 0 0 -0.6434 -4.4123 0.3514 C 0 0 0 0 0 0 -1.6003 -5.4381 0.2288 C 0 0 0 0 0 0 -2.8678 -5.1570 -0.3157 C 0 0 0 0 0 0 -1.2883 -6.7008 0.6392 O 0 0 0 0 0 0 0.0872 -2.1202 0.0831 N 0 0 0 0 0 0 0.0061 -0.7788 0.0514 C 0 0 0 0 0 0 -1.0363 -0.1453 -0.1001 O 0 0 0 0 0 0 1.3340 -0.0373 0.2392 C 0 0 0 0 0 0 1.2072 1.4912 0.1024 C 0 0 0 0 0 0 2.5567 2.2165 0.2730 C 0 0 0 0 0 0 2.4116 3.6830 0.1409 N 0 0 0 0 0 0 2.1539 4.4444 1.2294 C 0 0 0 0 0 0 2.0380 3.9845 2.3664 O 0 0 0 0 0 0 2.0345 5.8563 0.8982 C 0 0 0 0 0 0 1.7466 6.8049 1.8160 C 0 0 0 0 0 0 1.6331 8.2614 1.6237 C 0 0 0 0 0 0 2.4088 8.9736 0.6671 C 0 0 0 0 0 0 2.2545 10.3680 0.4930 C 0 0 0 0 0 0 1.3092 11.0269 1.2923 C 0 0 0 0 0 0 0.5524 10.3471 2.2219 C 0 0 0 0 0 0 0.6891 8.9632 2.4130 C 0 0 0 0 0 0 -0.2776 11.2145 2.8546 O 0 0 0 0 0 0 -0.0178 12.4746 2.2906 C 0 0 0 0 0 0 0.9811 12.3431 1.3117 O 0 0 0 0 0 0 2.2588 6.0214 -0.8329 S 0 0 0 0 0 0 2.5066 4.3207 -1.0582 C 0 0 0 0 0 0 2.8116 3.6772 -2.5692 S 0 0 0 0 0 0 -4.1398 -3.6300 -1.1634 H 0 0 0 0 0 0 -2.4808 -1.8362 -0.9664 H 0 0 0 0 0 0 0.3221 -4.6507 0.7726 H 0 0 0 0 0 0 -3.6128 -5.9324 -0.4168 H 0 0 0 0 0 0 -1.9932 -7.3206 0.5316 H 0 0 0 0 0 0 1.0038 -2.4883 0.2786 H 0 0 0 0 0 0 2.0452 -0.4113 -0.4981 H 0 0 0 0 0 0 1.7308 -0.2854 1.2242 H 0 0 0 0 0 0 0.7784 1.7286 -0.8729 H 0 0 0 0 0 0 0.4975 1.8606 0.8454 H 0 0 0 0 0 0 2.9765 1.9673 1.2496 H 0 0 0 0 0 0 3.2883 1.8231 -0.4336 H 0 0 0 0 0 0 1.6253 6.4803 2.8417 H 0 0 0 0 0 0 3.1496 8.4649 0.0705 H 0 0 0 0 0 0 2.8455 10.9133 -0.2277 H 0 0 0 0 0 0 0.0782 8.4547 3.1444 H 0 0 0 0 0 0 0.3197 13.1610 3.0682 H 0 0 0 0 0 0 -0.9280 12.8660 1.8345 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01894881 > 22.6887 > 0.000165069 > 1 > ZINC01894881-1868 $$$$ ZINC01894884 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6530 -4.3958 0.3997 C 0 0 0 0 0 0 -1.6162 -5.4159 0.2827 C 0 0 0 0 0 0 -2.8562 -5.1491 -0.3242 C 0 0 0 0 0 0 -3.1318 -3.8604 -0.8191 C 0 0 0 0 0 0 -2.1690 -2.8393 -0.7032 C 0 0 0 0 0 0 -0.9220 -3.0966 -0.0824 C 0 0 0 0 0 0 0.1078 -2.1258 0.0574 N 0 0 0 0 0 0 0.0344 -0.7857 -0.0185 C 0 0 0 0 0 0 -1.0014 -0.1536 -0.2152 O 0 0 0 0 0 0 1.3607 -0.0438 0.1788 C 0 0 0 0 0 0 1.2329 1.4853 0.0507 C 0 0 0 0 0 0 2.5795 2.2115 0.2391 C 0 0 0 0 0 0 2.4331 3.6787 0.1161 N 0 0 0 0 0 0 2.1623 4.4315 1.2074 C 0 0 0 0 0 0 2.0347 3.9626 2.3396 O 0 0 0 0 0 0 2.0442 5.8457 0.8856 C 0 0 0 0 0 0 1.7449 6.7869 1.8073 C 0 0 0 0 0 0 1.6309 8.2446 1.6247 C 0 0 0 0 0 0 2.4156 8.9652 0.6818 C 0 0 0 0 0 0 2.2608 10.3607 0.5165 C 0 0 0 0 0 0 1.3059 11.0119 1.3106 C 0 0 0 0 0 0 0.5404 10.3240 2.2269 C 0 0 0 0 0 0 0.6773 8.9389 2.4091 C 0 0 0 0 0 0 -0.2978 11.1853 2.8571 O 0 0 0 0 0 0 -0.0342 12.4501 2.3054 C 0 0 0 0 0 0 0.9754 12.3275 1.3362 O 0 0 0 0 0 0 2.2867 6.0241 -0.8417 S 0 0 0 0 0 0 2.5398 4.3255 -1.0771 C 0 0 0 0 0 0 2.8619 3.6936 -2.5894 S 0 0 0 0 0 0 -3.7801 -6.1449 -0.4310 O 0 0 0 0 0 0 0.2913 -4.6246 0.8707 H 0 0 0 0 0 0 -1.4044 -6.4058 0.6597 H 0 0 0 0 0 0 -4.0764 -3.6395 -1.2932 H 0 0 0 0 0 0 -2.4097 -1.8672 -1.1059 H 0 0 0 0 0 0 1.0168 -2.4913 0.2890 H 0 0 0 0 0 0 2.0746 -0.4133 -0.5582 H 0 0 0 0 0 0 1.7544 -0.2966 1.1638 H 0 0 0 0 0 0 0.8135 1.7287 -0.9273 H 0 0 0 0 0 0 0.5152 1.8489 0.7889 H 0 0 0 0 0 0 2.9907 1.9562 1.2178 H 0 0 0 0 0 0 3.3183 1.8242 -0.4634 H 0 0 0 0 0 0 1.6131 6.4545 2.8292 H 0 0 0 0 0 0 3.1636 8.4622 0.0893 H 0 0 0 0 0 0 2.8585 10.9123 -0.1937 H 0 0 0 0 0 0 0.0595 8.4240 3.1300 H 0 0 0 0 0 0 0.2939 13.1311 3.0917 H 0 0 0 0 0 0 -0.9401 12.8434 1.8426 H 0 0 0 0 0 0 -4.5873 -5.8707 -0.8380 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 M END > ZINC01894884 > 14.4367 > 0.000109664 > 1 > ZINC01894884-1869 $$$$ ZINC01898571 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.4310 -8.8694 -0.9795 C 0 0 0 0 0 0 7.5158 -8.5000 0.0413 O 0 0 0 0 0 0 7.0077 -7.2197 0.0266 C 0 0 0 0 0 0 6.0763 -6.8934 1.0319 C 0 0 0 0 0 0 5.5040 -5.6092 1.0984 C 0 0 0 0 0 0 5.8630 -4.6256 0.1513 C 0 0 0 0 0 0 6.7933 -4.9441 -0.8627 C 0 0 0 0 0 0 7.3621 -6.2308 -0.9247 C 0 0 0 0 0 0 5.2960 -3.3169 0.2230 N 0 0 0 0 0 0 4.0417 -3.1115 -0.2639 C 0 0 0 0 0 0 3.3742 -4.0526 -0.7084 O 0 0 0 0 0 0 3.5096 -1.7367 -0.2166 C 0 0 0 0 0 0 2.2272 -1.5083 -0.6014 C 0 0 0 0 0 0 1.4123 -0.3300 -0.5554 C 0 0 0 0 0 0 0.8003 0.3624 -1.5626 C 0 0 0 0 0 0 0.0967 1.4523 -0.9801 C 0 0 0 0 0 0 0.2735 1.3798 0.3724 C 0 0 0 0 0 0 1.0610 0.2759 0.6496 N 0 0 0 0 0 0 1.4231 -0.1376 1.9512 C 0 0 0 0 0 0 1.0724 -1.4243 2.4116 C 0 0 0 0 0 0 1.4533 -1.8422 3.7015 C 0 0 0 0 0 0 2.1836 -0.9709 4.5343 C 0 0 0 0 0 0 2.5275 0.3164 4.0797 C 0 0 0 0 0 0 2.1441 0.7355 2.7911 C 0 0 0 0 0 0 2.5633 -1.3646 5.7821 O 0 0 0 0 0 0 4.4198 -0.6614 0.2383 C 0 0 0 0 0 0 4.1225 0.5294 0.1635 O 0 0 0 0 0 0 5.6493 -1.0071 0.7800 N 0 0 0 0 0 0 6.0186 -2.2434 0.7675 C 0 0 0 0 0 0 7.6236 -2.6180 1.5427 S 0 0 0 0 0 0 7.9793 -8.7868 -1.9690 H 0 0 0 0 0 0 9.3360 -8.2616 -0.9422 H 0 0 0 0 0 0 8.7266 -9.9089 -0.8384 H 0 0 0 0 0 0 5.7963 -7.6421 1.7582 H 0 0 0 0 0 0 4.7872 -5.3865 1.8754 H 0 0 0 0 0 0 7.0741 -4.2048 -1.5989 H 0 0 0 0 0 0 8.0684 -6.4348 -1.7144 H 0 0 0 0 0 0 1.6562 -2.3644 -0.9332 H 0 0 0 0 0 0 0.8652 0.1191 -2.6133 H 0 0 0 0 0 0 -0.4829 2.2041 -1.4961 H 0 0 0 0 0 0 -0.1012 2.0049 1.1703 H 0 0 0 0 0 0 0.5153 -2.0915 1.7701 H 0 0 0 0 0 0 1.1807 -2.8316 4.0376 H 0 0 0 0 0 0 3.0890 0.9828 4.7183 H 0 0 0 0 0 0 2.4206 1.7183 2.4379 H 0 0 0 0 0 0 2.2521 -2.2222 6.0269 H 0 0 0 0 0 0 7.9077 -1.3639 1.9033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 M END > ZINC01898571 > 35.0404 > 6.76438e-05 > 1 > ZINC01898571-1870 $$$$ ZINC01899121 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.4693 1.8959 1.8465 C 0 0 0 0 0 0 -8.5149 3.3332 1.8715 N 0 0 0 0 0 0 -7.5319 4.1598 1.3667 C 0 0 0 0 0 0 -7.5871 5.4932 1.3927 C 0 0 0 0 0 0 -8.7221 6.2068 1.9760 C 0 0 0 0 0 0 -8.8400 7.4337 2.0013 O 0 0 0 0 0 0 -9.7122 5.3406 2.5069 N 0 0 0 0 0 0 -9.6565 3.9256 2.4617 C 0 0 0 0 0 0 -10.5683 3.2286 2.9119 O 0 0 0 0 0 0 -10.8949 5.9285 3.1028 C 0 0 0 0 0 0 -6.4584 6.0145 0.7883 N 0 0 0 0 0 0 -5.6777 4.9371 0.3788 C 0 0 0 0 0 0 -4.5528 5.0267 -0.2491 N 0 0 0 0 0 0 -3.9412 3.8231 -0.4004 N 0 0 0 0 0 0 -2.8086 3.6448 -1.1982 C 0 0 0 0 0 0 -2.2988 4.6379 -1.9498 C 0 0 0 0 0 0 -2.2621 2.3186 -1.1252 C 0 0 0 0 0 0 -1.1800 1.7262 -1.7186 C 0 0 0 0 0 0 -1.1417 0.3805 -1.2581 C 0 0 0 0 0 0 -2.2051 0.2421 -0.4135 C 0 0 0 0 0 0 -2.8987 1.4095 -0.3213 O 0 0 0 0 0 0 -6.3594 3.7833 0.7541 N 0 0 0 0 0 0 -6.2039 2.8596 0.3866 H 0 0 0 0 0 0 -6.0906 7.4254 0.6636 C 0 0 0 0 0 0 -5.6088 8.0938 1.9507 C 0 0 0 0 0 0 -4.9820 7.3300 2.9636 C 0 0 0 0 0 0 -4.5384 7.9400 4.1524 C 0 0 0 0 0 0 -4.7099 9.3236 4.3385 C 0 0 0 0 0 0 -5.3169 10.0951 3.3301 C 0 0 0 0 0 0 -5.7610 9.4898 2.1379 C 0 0 0 0 0 0 -6.4738 10.4916 0.9229 Cl 0 0 0 0 0 0 -8.5421 1.5482 2.8790 H 0 0 0 0 0 0 -9.3150 1.5545 1.2463 H 0 0 0 0 0 0 -7.5268 1.5793 1.4036 H 0 0 0 0 0 0 -11.1388 5.3695 4.0081 H 0 0 0 0 0 0 -10.7100 6.9668 3.3795 H 0 0 0 0 0 0 -11.6921 5.8542 2.3621 H 0 0 0 0 0 0 -4.2132 3.0794 0.2315 H 0 0 0 0 0 0 -2.7457 5.6208 -1.9707 H 0 0 0 0 0 0 -1.4221 4.4842 -2.5594 H 0 0 0 0 0 0 -0.4973 2.2080 -2.4026 H 0 0 0 0 0 0 -0.4259 -0.3879 -1.5123 H 0 0 0 0 0 0 -2.5934 -0.5764 0.1756 H 0 0 0 0 0 0 -5.3093 7.5507 -0.0874 H 0 0 0 0 0 0 -6.9569 7.9526 0.2655 H 0 0 0 0 0 0 -4.8292 6.2687 2.8332 H 0 0 0 0 0 0 -4.0625 7.3457 4.9193 H 0 0 0 0 0 0 -4.3700 9.7949 5.2492 H 0 0 0 0 0 0 -5.4408 11.1593 3.4669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC01899121 > -6.57238 > 0.000117499 > 1 > ZINC01899121-1871 $$$$ ZINC01905098 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0202 1.5471 0.9781 C 0 0 0 0 0 0 0.1483 0.9192 0.5072 C 0 0 0 0 0 0 1.3288 1.6728 0.3120 C 0 0 0 0 0 0 1.3145 3.0589 0.5771 C 0 0 0 0 0 0 0.1548 3.6917 1.0661 C 0 0 0 0 0 0 -1.0185 2.9273 1.2537 C 0 0 0 0 0 0 0.1999 5.0211 1.2834 N 0 0 0 0 0 0 -0.6610 5.8222 2.0320 C 0 0 0 0 0 0 -1.2880 5.6254 3.1968 C 0 0 0 0 0 0 -2.0215 6.8234 3.5311 C 0 0 0 0 0 0 -2.7275 7.0154 4.5232 O 0 0 0 0 0 0 -1.7722 7.7010 2.5346 N 0 0 0 0 0 0 -0.9492 7.1693 1.6059 C 0 0 0 0 0 0 -0.5135 7.7152 0.5908 O 0 0 0 0 0 0 -2.3072 9.0293 2.4741 C 0 0 0 0 0 0 -1.4692 10.1325 2.1776 C 0 0 0 0 0 0 -1.9976 11.4366 2.1174 C 0 0 0 0 0 0 -3.3664 11.6558 2.3536 C 0 0 0 0 0 0 -4.2086 10.5695 2.6500 C 0 0 0 0 0 0 -3.6846 9.2636 2.7095 C 0 0 0 0 0 0 -3.8721 12.9098 2.2959 F 0 0 0 0 0 0 -1.1970 4.2281 4.2130 Cl 0 0 0 0 0 0 2.5812 1.0354 -0.2132 C 0 0 0 0 0 0 3.3848 1.6746 -0.8885 O 0 0 0 0 0 0 2.7824 -0.2318 0.1560 N 0 0 0 0 0 0 3.9293 -1.0450 -0.2109 C 0 0 0 0 0 0 3.4630 -2.4926 -0.3940 C 0 0 1 0 0 0 2.7775 -2.5649 -1.2413 H 0 0 0 0 0 0 4.5901 -3.5124 -0.5506 C 0 0 0 0 0 0 4.0247 -4.7824 0.0745 C 0 0 0 0 0 0 2.6902 -4.3468 0.6837 C 0 0 0 0 0 0 2.7874 -2.9334 0.7739 O 0 0 0 0 0 0 -1.9238 0.9718 1.1194 H 0 0 0 0 0 0 0.1237 -0.1381 0.2839 H 0 0 0 0 0 0 2.2161 3.6321 0.4097 H 0 0 0 0 0 0 -1.9338 3.3875 1.5929 H 0 0 0 0 0 0 0.7673 5.5395 0.6216 H 0 0 0 0 0 0 -0.4141 9.9915 1.9903 H 0 0 0 0 0 0 -1.3547 12.2733 1.8885 H 0 0 0 0 0 0 -5.2586 10.7424 2.8330 H 0 0 0 0 0 0 -4.3531 8.4467 2.9417 H 0 0 0 0 0 0 2.1008 -0.6783 0.7512 H 0 0 0 0 0 0 4.4011 -0.6844 -1.1272 H 0 0 0 0 0 0 4.6716 -0.9738 0.5849 H 0 0 0 0 0 0 4.8807 -3.6458 -1.5931 H 0 0 0 0 0 0 5.4745 -3.1967 0.0045 H 0 0 0 0 0 0 3.8828 -5.5773 -0.6585 H 0 0 0 0 0 0 4.6989 -5.1560 0.8461 H 0 0 0 0 0 0 1.8614 -4.6091 0.0240 H 0 0 0 0 0 0 2.5044 -4.7983 1.6587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01905098 > 27_R_32_26_29_28 > 37.8574 > 7.61984e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC01905098-1872 $$$$ ZINC01905494 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.6478 8.8631 -3.2717 C 0 0 0 0 0 0 3.0123 8.5461 -3.4044 C 0 0 0 0 0 0 3.5655 7.4815 -2.6674 C 0 0 0 0 0 0 2.7593 6.7205 -1.7859 C 0 0 0 0 0 0 1.3874 7.0500 -1.6606 C 0 0 0 0 0 0 0.8362 8.1140 -2.3998 C 0 0 0 0 0 0 3.3193 5.6378 -1.0327 N 0 0 0 0 0 0 2.7588 4.4119 -0.9352 C 0 0 0 0 0 0 1.7388 4.0255 -1.5085 O 0 0 0 0 0 0 3.6192 3.6373 -0.0576 C 0 0 0 0 0 0 4.6489 4.4160 0.2693 C 0 0 0 0 0 0 4.4710 5.7150 -0.3324 C 0 0 0 0 0 0 5.2161 6.6921 -0.2322 O 0 0 0 0 0 0 5.9895 3.9504 1.2560 Cl 0 0 0 0 0 0 3.4328 2.2969 0.2937 N 0 0 0 0 0 0 2.2831 1.6497 0.5807 C 0 0 0 0 0 0 2.2812 0.2406 0.5326 C 0 0 0 0 0 0 1.1161 -0.4845 0.8474 C 0 0 0 0 0 0 -0.0597 0.1951 1.2183 C 0 0 0 0 0 0 -0.0717 1.6071 1.2764 C 0 0 0 0 0 0 1.1058 2.3228 0.9771 C 0 0 0 0 0 0 -1.3010 2.3566 1.6924 C 0 0 0 0 0 0 -1.2222 3.3905 2.3524 O 0 0 0 0 0 0 -2.4565 1.8503 1.2456 N 0 0 0 0 0 0 -3.7748 2.4203 1.4967 C 0 0 0 0 0 0 -4.3927 1.8426 2.7874 C 0 0 0 0 0 0 -5.6656 1.0960 2.3700 C 0 0 0 0 0 0 -5.4955 0.8160 0.8787 C 0 0 0 0 0 0 -4.7375 2.0373 0.3628 C 0 0 0 0 0 0 1.2241 9.6800 -3.8377 H 0 0 0 0 0 0 3.6378 9.1213 -4.0714 H 0 0 0 0 0 0 4.6167 7.2593 -2.7846 H 0 0 0 0 0 0 0.7433 6.4881 -0.9986 H 0 0 0 0 0 0 -0.2120 8.3543 -2.2970 H 0 0 0 0 0 0 4.2714 1.7715 0.4931 H 0 0 0 0 0 0 3.1721 -0.2989 0.2458 H 0 0 0 0 0 0 1.1267 -1.5641 0.8072 H 0 0 0 0 0 0 -0.9422 -0.3742 1.4736 H 0 0 0 0 0 0 1.0829 3.3995 1.0590 H 0 0 0 0 0 0 -2.4018 1.0307 0.6637 H 0 0 0 0 0 0 -3.6981 3.5087 1.5579 H 0 0 0 0 0 0 -3.7039 1.1595 3.2870 H 0 0 0 0 0 0 -4.6219 2.6326 3.5041 H 0 0 0 0 0 0 -6.5324 1.7410 2.5223 H 0 0 0 0 0 0 -5.8275 0.1874 2.9511 H 0 0 0 0 0 0 -6.4475 0.6649 0.3682 H 0 0 0 0 0 0 -4.8940 -0.0828 0.7361 H 0 0 0 0 0 0 -5.4443 2.8534 0.2034 H 0 0 0 0 0 0 -4.2415 1.8569 -0.5922 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01905494 > 55.0632 > 0.000104103 > 1 > ZINC01905494-1873 $$$$ ZINC01905502 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3759 11.6528 2.3382 C 0 0 0 0 0 0 -4.2147 10.5647 2.6415 C 0 0 0 0 0 0 -3.6864 9.2611 2.7042 C 0 0 0 0 0 0 -2.3095 9.0293 2.4656 C 0 0 0 0 0 0 -1.4756 10.1334 2.1623 C 0 0 0 0 0 0 -2.0065 11.4359 2.0984 C 0 0 0 0 0 0 -1.7709 7.7028 2.5296 N 0 0 0 0 0 0 -0.9478 7.1705 1.6011 C 0 0 0 0 0 0 -0.5135 7.7120 0.5829 O 0 0 0 0 0 0 -0.6555 5.8257 2.0314 C 0 0 0 0 0 0 -1.2809 5.6305 3.1970 C 0 0 0 0 0 0 -2.0168 6.8277 3.5292 C 0 0 0 0 0 0 -2.7216 7.0181 4.5226 O 0 0 0 0 0 0 -1.1861 4.2354 4.2161 Cl 0 0 0 0 0 0 0.2047 5.0236 1.2828 N 0 0 0 0 0 0 0.1589 3.6941 1.0669 C 0 0 0 0 0 0 -1.0143 2.9301 1.2578 C 0 0 0 0 0 0 -1.0169 1.5496 0.9841 C 0 0 0 0 0 0 0.1506 0.9207 0.5118 C 0 0 0 0 0 0 1.3309 1.6737 0.3134 C 0 0 0 0 0 0 1.3175 3.0602 0.5765 C 0 0 0 0 0 0 2.5821 1.0350 -0.2129 C 0 0 0 0 0 0 3.3844 1.6723 -0.8917 O 0 0 0 0 0 0 2.7840 -0.2313 0.1591 N 0 0 0 0 0 0 3.9296 -1.0458 -0.2086 C 0 0 0 0 0 0 3.4617 -2.4929 -0.3913 C 0 0 1 0 0 0 2.7748 -2.5643 -1.2376 H 0 0 0 0 0 0 4.5875 -3.5138 -0.5498 C 0 0 0 0 0 0 4.0209 -4.7838 0.0740 C 0 0 0 0 0 0 2.6885 -4.3467 0.6869 C 0 0 0 0 0 0 2.7876 -2.9335 0.7775 O 0 0 0 0 0 0 -3.7823 12.6528 2.2899 H 0 0 0 0 0 0 -5.2660 10.7291 2.8283 H 0 0 0 0 0 0 -4.3512 8.4425 2.9415 H 0 0 0 0 0 0 -0.4208 9.9931 1.9726 H 0 0 0 0 0 0 -1.3608 12.2696 1.8638 H 0 0 0 0 0 0 0.7676 5.5423 0.6174 H 0 0 0 0 0 0 -1.9287 3.3913 1.5982 H 0 0 0 0 0 0 -1.9204 0.9749 1.1279 H 0 0 0 0 0 0 0.1252 -0.1369 0.2901 H 0 0 0 0 0 0 2.2189 3.6331 0.4068 H 0 0 0 0 0 0 2.1034 -0.6758 0.7568 H 0 0 0 0 0 0 4.4013 -0.6859 -1.1251 H 0 0 0 0 0 0 4.6726 -0.9754 0.5867 H 0 0 0 0 0 0 4.8775 -3.6461 -1.5926 H 0 0 0 0 0 0 5.4724 -3.1997 0.0053 H 0 0 0 0 0 0 3.8756 -5.5768 -0.6604 H 0 0 0 0 0 0 4.6960 -5.1605 0.8433 H 0 0 0 0 0 0 1.8577 -4.6077 0.0291 H 0 0 0 0 0 0 2.5047 -4.7985 1.6622 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01905502 > 26_R_31_25_28_27 > 40.9899 > 7.7918e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC01905502-1874 $$$$ ZINC01905506 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.9158 0.2485 2.9619 C 0 0 0 0 0 0 -6.5676 1.6110 2.9169 C 0 0 0 0 0 0 -5.2166 1.9919 2.8062 C 0 0 0 0 0 0 -4.1949 1.0130 2.7408 C 0 0 0 0 0 0 -4.5586 -0.3552 2.7882 C 0 0 0 0 0 0 -5.9104 -0.7337 2.8971 C 0 0 0 0 0 0 -2.8196 1.4000 2.6285 N 0 0 0 0 0 0 -1.9467 0.8596 1.7517 C 0 0 0 0 0 0 -2.1599 -0.0394 0.9362 O 0 0 0 0 0 0 -0.6885 1.5346 1.9532 C 0 0 0 0 0 0 -0.8561 2.4107 2.9493 C 0 0 0 0 0 0 -2.2297 2.3472 3.3903 C 0 0 0 0 0 0 -2.7581 3.0146 4.2820 O 0 0 0 0 0 0 0.3530 3.4086 3.6814 Cl 0 0 0 0 0 0 0.4290 1.1686 1.2042 N 0 0 0 0 0 0 1.4278 1.9397 0.7307 C 0 0 0 0 0 0 1.3083 3.3404 0.5883 C 0 0 0 0 0 0 2.3704 4.0946 0.0554 C 0 0 0 0 0 0 3.5592 3.4560 -0.3453 C 0 0 0 0 0 0 3.6911 2.0545 -0.2112 C 0 0 0 0 0 0 2.6138 1.3065 0.3100 C 0 0 0 0 0 0 4.9364 1.3443 -0.6534 C 0 0 0 0 0 0 4.8963 0.1870 -1.0650 O 0 0 0 0 0 0 6.0736 2.0284 -0.5070 N 0 0 0 0 0 0 7.4001 1.5416 -0.8456 C 0 0 0 0 0 0 8.2308 2.7150 -1.3744 C 0 0 2 0 0 0 7.8112 3.0827 -2.3134 H 0 0 0 0 0 0 9.7185 2.4159 -1.5532 C 0 0 0 0 0 0 10.3964 3.7536 -1.2813 C 0 0 0 0 0 0 9.2635 4.6664 -0.8066 C 0 0 0 0 0 0 8.2250 3.7747 -0.4301 O 0 0 0 0 0 0 -7.9527 -0.0429 3.0464 H 0 0 0 0 0 0 -7.3376 2.3669 2.9688 H 0 0 0 0 0 0 -4.9752 3.0450 2.7760 H 0 0 0 0 0 0 -3.8054 -1.1288 2.7387 H 0 0 0 0 0 0 -6.1753 -1.7805 2.9300 H 0 0 0 0 0 0 0.3338 0.2689 0.7459 H 0 0 0 0 0 0 0.4001 3.8521 0.8674 H 0 0 0 0 0 0 2.2676 5.1645 -0.0547 H 0 0 0 0 0 0 4.3576 4.0489 -0.7687 H 0 0 0 0 0 0 2.7152 0.2331 0.3944 H 0 0 0 0 0 0 6.0337 2.9586 -0.1180 H 0 0 0 0 0 0 7.8523 1.1192 0.0524 H 0 0 0 0 0 0 7.3579 0.7459 -1.5920 H 0 0 0 0 0 0 10.0542 1.6823 -0.8190 H 0 0 0 0 0 0 9.9412 2.0212 -2.5451 H 0 0 0 0 0 0 11.1547 3.6420 -0.5053 H 0 0 0 0 0 0 10.8837 4.1590 -2.1686 H 0 0 0 0 0 0 9.5595 5.3093 0.0229 H 0 0 0 0 0 0 8.9138 5.3023 -1.6217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01905506 > 26_S_31_25_28_27 > 40.9899 > 9.28253e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC01905506-1875 $$$$ ZINC01906145 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2481 -8.4555 5.6536 C 0 0 0 0 0 0 -1.9298 -7.9565 5.4835 O 0 0 0 0 0 0 -1.7122 -7.0227 4.4943 C 0 0 0 0 0 0 -0.3957 -6.5474 4.3437 C 0 0 0 0 0 0 -0.0790 -5.5912 3.3606 C 0 0 0 0 0 0 -1.0819 -5.0874 2.4994 C 0 0 0 0 0 0 -2.4053 -5.5653 2.6484 C 0 0 0 0 0 0 -2.7188 -6.5207 3.6340 C 0 0 0 0 0 0 -0.7663 -4.1139 1.4964 N 0 0 0 0 0 0 -1.4817 -2.9877 1.2812 C 0 0 0 0 0 0 -2.4560 -2.6049 1.9312 O 0 0 0 0 0 0 -0.8493 -2.3084 0.1636 C 0 0 0 0 0 0 0.2154 -3.0299 -0.1821 C 0 0 0 0 0 0 0.2814 -4.2065 0.6499 C 0 0 0 0 0 0 1.1196 -5.1091 0.6016 O 0 0 0 0 0 0 1.3431 -2.6266 -1.4283 Cl 0 0 0 0 0 0 -1.2454 -1.0810 -0.3763 N 0 0 0 0 0 0 -2.4940 -0.6130 -0.5886 C 0 0 0 0 0 0 -2.6618 0.7730 -0.7856 C 0 0 0 0 0 0 -3.9386 1.3107 -1.0365 C 0 0 0 0 0 0 -5.0618 0.4642 -1.0967 C 0 0 0 0 0 0 -4.9090 -0.9279 -0.9061 C 0 0 0 0 0 0 -3.6231 -1.4581 -0.6743 C 0 0 0 0 0 0 -6.0825 -1.8566 -0.9886 C 0 0 0 0 0 0 -5.9667 -2.9873 -1.4564 O 0 0 0 0 0 0 -7.2217 -1.3845 -0.4684 N 0 0 0 0 0 0 -8.4828 -2.1140 -0.4099 C 0 0 0 0 0 0 -9.3310 -1.8585 -1.6736 C 0 0 0 0 0 0 -10.6186 -1.1683 -1.2072 C 0 0 0 0 0 0 -10.2884 -0.5895 0.1665 C 0 0 0 0 0 0 -9.3266 -1.6105 0.7706 C 0 0 0 0 0 0 -3.6008 -8.9637 4.7552 H 0 0 0 0 0 0 -3.2558 -9.1810 6.4669 H 0 0 0 0 0 0 -3.9449 -7.6584 5.9164 H 0 0 0 0 0 0 0.3815 -6.9241 4.9920 H 0 0 0 0 0 0 0.9441 -5.2537 3.2759 H 0 0 0 0 0 0 -3.1972 -5.2007 2.0094 H 0 0 0 0 0 0 -3.7430 -6.8510 3.7090 H 0 0 0 0 0 0 -0.5124 -0.5229 -0.7889 H 0 0 0 0 0 0 -1.8131 1.4396 -0.7387 H 0 0 0 0 0 0 -4.0546 2.3744 -1.1864 H 0 0 0 0 0 0 -6.0334 0.8882 -1.3066 H 0 0 0 0 0 0 -3.5251 -2.5280 -0.5641 H 0 0 0 0 0 0 -7.1909 -0.4655 -0.0587 H 0 0 0 0 0 0 -8.2836 -3.1814 -0.2869 H 0 0 0 0 0 0 -8.8020 -1.2235 -2.3861 H 0 0 0 0 0 0 -9.5553 -2.7906 -2.1944 H 0 0 0 0 0 0 -11.4134 -1.9093 -1.1080 H 0 0 0 0 0 0 -10.9646 -0.4091 -1.9096 H 0 0 0 0 0 0 -11.1759 -0.4326 0.7808 H 0 0 0 0 0 0 -9.7867 0.3725 0.0530 H 0 0 0 0 0 0 -9.9023 -2.4430 1.1789 H 0 0 0 0 0 0 -8.7345 -1.2022 1.5911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01906145 > 54.3988 > 6.61533e-05 > 1 > ZINC01906145-1876 $$$$ ZINC01909331 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3627 -2.9077 0.3689 C 0 0 0 0 0 0 1.5105 -2.0444 0.1062 N 0 0 0 0 0 0 1.4262 -0.6825 0.0917 C 0 0 0 0 0 0 0.2088 -0.0038 0.3363 C 0 0 0 0 0 0 0.1570 1.4036 0.3137 C 0 0 0 0 0 0 1.3193 2.1520 0.0467 C 0 0 0 0 0 0 2.5366 1.4895 -0.1982 C 0 0 0 0 0 0 2.5911 0.0778 -0.1758 C 0 0 0 0 0 0 3.8650 -0.6422 -0.4311 C 0 0 0 0 0 0 4.9034 -0.0167 -0.6689 O 0 0 0 0 0 0 3.7954 -2.1399 -0.3794 C 0 0 0 0 0 0 2.6563 -2.7242 -0.1218 N 0 0 0 0 0 0 5.0059 -3.0052 -0.6148 C 0 0 0 0 0 0 6.1311 -2.5691 -0.8555 O 0 0 0 0 0 0 4.7844 -4.3298 -0.5452 N 0 0 0 0 0 0 5.8021 -5.3501 -0.7365 C 0 0 0 0 0 0 5.2848 -6.7301 -0.3701 C 0 0 0 0 0 0 4.6279 -6.9413 0.8623 C 0 0 0 0 0 0 4.1471 -8.2220 1.1989 C 0 0 0 0 0 0 4.3219 -9.2976 0.3075 C 0 0 0 0 0 0 4.9803 -9.0927 -0.9199 C 0 0 0 0 0 0 5.4624 -7.8125 -1.2580 C 0 0 0 0 0 0 3.7312 -10.8644 0.7196 Cl 0 0 0 0 0 0 1.2605 3.6026 0.0245 C 0 0 0 0 0 0 1.1904 4.8216 0.0119 C 0 0 0 0 0 0 1.0837 6.2874 0.0108 C 0 0 0 0 0 0 0.0546 6.7356 0.8677 O 0 0 0 0 0 0 -0.4195 -2.7422 -0.3733 H 0 0 0 0 0 0 0.6280 -3.9659 0.3351 H 0 0 0 0 0 0 -0.0515 -2.7049 1.3574 H 0 0 0 0 0 0 -0.7018 -0.5443 0.5443 H 0 0 0 0 0 0 -0.7801 1.9081 0.5027 H 0 0 0 0 0 0 3.4309 2.0626 -0.4035 H 0 0 0 0 0 0 3.8392 -4.6355 -0.3584 H 0 0 0 0 0 0 6.1385 -5.3292 -1.7746 H 0 0 0 0 0 0 6.6733 -5.1268 -0.1174 H 0 0 0 0 0 0 4.4976 -6.1235 1.5566 H 0 0 0 0 0 0 3.6463 -8.3830 2.1424 H 0 0 0 0 0 0 5.1153 -9.9201 -1.6011 H 0 0 0 0 0 0 5.9666 -7.6669 -2.2026 H 0 0 0 0 0 0 2.0425 6.7115 0.3111 H 0 0 0 0 0 0 0.8789 6.6134 -1.0097 H 0 0 0 0 0 0 0.4420 7.1981 1.5956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 24 25 3 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01909331 > 57.3782 > 8.72179e-05 > 1 > ZINC01909331-1877 $$$$ ZINC01913339 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3589 10.2286 1.6748 C 0 0 0 0 0 0 -1.0016 10.5039 1.9101 C 0 0 0 0 0 0 -1.9375 9.4529 1.9409 C 0 0 0 0 0 0 -1.5015 8.1306 1.7351 C 0 0 0 0 0 0 -0.1296 7.8262 1.4950 C 0 0 0 0 0 0 0.7843 8.9010 1.4702 C 0 0 0 0 0 0 0.1672 6.4803 1.3083 N 0 0 0 0 0 0 -0.9518 5.7528 1.3986 C 0 0 0 0 0 0 -2.4435 6.6438 1.7209 S 0 0 0 0 0 0 -1.0056 4.0022 1.2231 S 0 0 0 0 0 0 0.7413 3.6910 0.7803 C 0 0 0 0 0 0 1.0689 2.2239 0.5029 C 0 0 0 0 0 0 2.1334 1.9348 -0.0366 O 0 0 0 0 0 0 0.1316 1.3295 0.8597 N 0 0 0 0 0 0 0.1140 -0.0668 0.6887 C 0 0 0 0 0 0 1.2695 -0.7884 0.7724 C 0 0 0 0 0 0 1.2742 -2.2374 0.6431 C 0 0 0 0 0 0 2.2654 -2.9599 0.7012 O 0 0 0 0 0 0 0.0265 -2.8035 0.4494 N 0 0 0 0 0 0 -0.0150 -3.8059 0.3604 H 0 0 0 0 0 0 -1.1706 -2.1153 0.3747 C 0 0 0 0 0 0 -2.2013 -2.7647 0.2170 O 0 0 0 0 0 0 -1.1269 -0.6994 0.4875 N 0 0 0 0 0 0 -2.4042 0.0076 0.3596 C 0 0 0 0 0 0 -3.3897 -0.2362 1.5249 C 0 0 0 0 0 0 -4.5949 0.7136 1.4166 C 0 0 0 0 0 0 -5.2849 0.5863 0.0463 C 0 0 0 0 0 0 -4.2983 0.8241 -1.1112 C 0 0 0 0 0 0 -3.0924 -0.1264 -1.0196 C 0 0 0 0 0 0 1.0778 11.0361 1.6509 H 0 0 0 0 0 0 -1.3258 11.5246 2.0668 H 0 0 0 0 0 0 -2.9838 9.6540 2.1205 H 0 0 0 0 0 0 1.8272 8.6902 1.2896 H 0 0 0 0 0 0 1.3875 4.0402 1.5862 H 0 0 0 0 0 0 0.9939 4.2719 -0.1076 H 0 0 0 0 0 0 -0.7223 1.7461 1.2032 H 0 0 0 0 0 0 2.2265 -0.3237 0.9560 H 0 0 0 0 0 0 -2.1645 1.0639 0.4195 H 0 0 0 0 0 0 -3.7512 -1.2647 1.5252 H 0 0 0 0 0 0 -2.8886 -0.0850 2.4817 H 0 0 0 0 0 0 -4.2678 1.7433 1.5675 H 0 0 0 0 0 0 -5.3085 0.4983 2.2128 H 0 0 0 0 0 0 -6.1124 1.2937 -0.0199 H 0 0 0 0 0 0 -5.7239 -0.4082 -0.0488 H 0 0 0 0 0 0 -3.9544 1.8593 -1.0932 H 0 0 0 0 0 0 -4.8062 0.6862 -2.0664 H 0 0 0 0 0 0 -2.3842 0.1009 -1.8173 H 0 0 0 0 0 0 -3.4397 -1.1442 -1.1961 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01913339 > -27.1608 > 6.5171e-05 > 1 > ZINC01913339-1878 $$$$ ZINC01916960 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5948 -5.4955 1.0891 C 0 0 0 0 0 0 -1.7109 -4.2321 1.0640 C 0 0 0 0 0 0 -0.2494 -4.6546 1.3214 C 0 0 0 0 0 0 -1.8492 -3.4014 -0.2561 C 0 0 1 0 0 0 -1.5571 -4.0722 -1.0660 H 0 0 0 0 0 0 -3.2874 -2.9309 -0.5564 C 0 0 0 0 0 0 -3.7159 -1.8013 -0.3243 O 0 0 0 0 0 0 -3.9920 -3.9098 -1.1296 O 0 0 0 0 0 0 -5.3548 -3.6843 -1.4822 C 0 0 0 0 0 0 -5.9550 -4.9562 -2.0902 C 0 0 0 0 0 0 -7.1614 -5.0011 -2.3162 O 0 0 0 0 0 0 -5.0935 -5.9564 -2.3408 N 0 0 0 0 0 0 -5.2966 -7.2551 -2.8818 C 0 0 0 0 0 0 -6.5456 -7.7386 -3.3443 C 0 0 0 0 0 0 -6.6534 -9.0417 -3.8680 C 0 0 0 0 0 0 -5.5203 -9.8735 -3.9370 C 0 0 0 0 0 0 -4.2760 -9.3994 -3.4815 C 0 0 0 0 0 0 -4.1632 -8.0975 -2.9571 C 0 0 0 0 0 0 -2.6202 -7.5419 -2.4056 Cl 0 0 0 0 0 0 -0.9535 -2.2294 -0.3201 N 0 0 0 0 0 0 -0.7297 -1.3143 0.6625 C 0 0 0 0 0 0 -1.1470 -1.3014 1.8196 O 0 0 0 0 0 0 0.1555 -0.2772 0.0778 C 0 0 0 0 0 0 0.7095 0.8765 0.6565 C 0 0 0 0 0 0 1.5252 1.6819 -0.1753 C 0 0 0 0 0 0 1.7601 1.3245 -1.5304 C 0 0 0 0 0 0 1.1842 0.1542 -2.0823 C 0 0 0 0 0 0 0.3824 -0.6214 -1.2288 C 0 0 0 0 0 0 -0.3573 -1.8797 -1.4858 C 0 0 0 0 0 0 -0.4057 -2.4648 -2.5679 O 0 0 0 0 0 0 -2.3906 -6.1429 0.2360 H 0 0 0 0 0 0 -2.4191 -6.0800 1.9930 H 0 0 0 0 0 0 -3.6575 -5.2534 1.0834 H 0 0 0 0 0 0 -2.0381 -3.6236 1.9080 H 0 0 0 0 0 0 0.4143 -3.8011 1.4534 H 0 0 0 0 0 0 -0.1678 -5.2519 2.2302 H 0 0 0 0 0 0 0.1405 -5.2544 0.4981 H 0 0 0 0 0 0 -5.9372 -3.4044 -0.6023 H 0 0 0 0 0 0 -5.4346 -2.8736 -2.2085 H 0 0 0 0 0 0 -4.1395 -5.7463 -2.0794 H 0 0 0 0 0 0 -7.4381 -7.1329 -3.3117 H 0 0 0 0 0 0 -7.6107 -9.4014 -4.2179 H 0 0 0 0 0 0 -5.6053 -10.8728 -4.3395 H 0 0 0 0 0 0 -3.4039 -10.0344 -3.5339 H 0 0 0 0 0 0 0.5160 1.1324 1.6891 H 0 0 0 0 0 0 1.9727 2.5805 0.2254 H 0 0 0 0 0 0 2.3845 1.9546 -2.1481 H 0 0 0 0 0 0 1.3489 -0.1336 -3.1114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01916960 > 4_S_20_6_2_5 > -3.80625 > 0.000151164 > 1 > 4_S_20_6_2_5 > 4_S_20_6_2_5 > ZINC01916960-1879 $$$$ ZINC01916962 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7040 2.9790 1.8910 C 0 0 0 0 0 0 0.7923 2.6246 1.8445 C 0 0 0 0 0 0 1.0321 1.2924 2.5914 C 0 0 0 0 0 0 1.3316 2.7036 0.3723 C 0 0 2 0 0 0 0.6079 3.3047 -0.1805 H 0 0 0 0 0 0 1.4246 1.3549 -0.3713 C 0 0 0 0 0 0 2.4714 0.8639 -0.7942 O 0 0 0 0 0 0 0.2148 0.8007 -0.4961 O 0 0 0 0 0 0 0.0811 -0.4414 -1.1789 C 0 0 0 0 0 0 -1.3585 -0.9448 -1.0555 C 0 0 0 0 0 0 -1.8188 -1.6716 -1.9327 O 0 0 0 0 0 0 -2.0273 -0.5671 0.0474 N 0 0 0 0 0 0 -3.3489 -0.8796 0.4694 C 0 0 0 0 0 0 -4.3525 -1.3771 -0.3981 C 0 0 0 0 0 0 -5.6455 -1.6483 0.0903 C 0 0 0 0 0 0 -5.9525 -1.4204 1.4445 C 0 0 0 0 0 0 -4.9641 -0.9162 2.3102 C 0 0 0 0 0 0 -3.6700 -0.6438 1.8264 C 0 0 0 0 0 0 -2.4802 -0.0219 2.9160 Cl 0 0 0 0 0 0 2.6178 3.4187 0.2415 N 0 0 0 0 0 0 3.7118 3.3065 1.0421 C 0 0 0 0 0 0 3.8506 2.6675 2.0831 O 0 0 0 0 0 0 4.7763 4.1346 0.4239 C 0 0 0 0 0 0 6.0923 4.3868 0.8459 C 0 0 0 0 0 0 6.8777 5.2317 0.0242 C 0 0 0 0 0 0 6.3429 5.7887 -1.1688 C 0 0 0 0 0 0 5.0116 5.5124 -1.5649 C 0 0 0 0 0 0 4.2616 4.6717 -0.7258 C 0 0 0 0 0 0 2.8657 4.1897 -0.8476 C 0 0 0 0 0 0 2.1024 4.4624 -1.7742 O 0 0 0 0 0 0 -1.0809 2.9693 2.9146 H 0 0 0 0 0 0 -0.8866 3.9766 1.4898 H 0 0 0 0 0 0 -1.3037 2.2764 1.3123 H 0 0 0 0 0 0 1.2833 3.4023 2.4309 H 0 0 0 0 0 0 2.0740 0.9766 2.5563 H 0 0 0 0 0 0 0.7651 1.3874 3.6444 H 0 0 0 0 0 0 0.4327 0.4783 2.1849 H 0 0 0 0 0 0 0.3366 -0.3221 -2.2335 H 0 0 0 0 0 0 0.7482 -1.1951 -0.7562 H 0 0 0 0 0 0 -1.4860 -0.0145 0.6973 H 0 0 0 0 0 0 -4.1583 -1.5527 -1.4454 H 0 0 0 0 0 0 -6.4027 -2.0305 -0.5796 H 0 0 0 0 0 0 -6.9449 -1.6290 1.8178 H 0 0 0 0 0 0 -5.1971 -0.7368 3.3495 H 0 0 0 0 0 0 6.4812 3.9509 1.7557 H 0 0 0 0 0 0 7.8969 5.4538 0.3071 H 0 0 0 0 0 0 6.9603 6.4295 -1.7824 H 0 0 0 0 0 0 4.5867 5.9241 -2.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01916962 > 4_R_20_6_2_5 > -0.780263 > 6.13625e-05 > 1 > 4_R_20_6_2_5 > 4_R_20_6_2_5 > ZINC01916962-1880 $$$$ ZINC01916963 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4662 0.4132 0.5631 C 0 0 0 0 0 0 -1.0842 -0.2695 0.5003 C 0 0 0 0 0 0 -1.1293 -1.3583 -0.5925 C 0 0 0 0 0 0 0.1006 0.7302 0.2723 C 0 0 1 0 0 0 -0.1093 1.2381 -0.6703 H 0 0 0 0 0 0 0.2259 1.8254 1.3535 C 0 0 0 0 0 0 1.0651 1.8267 2.2529 O 0 0 0 0 0 0 -0.6828 2.7859 1.1602 O 0 0 0 0 0 0 -0.7359 3.8954 2.0548 C 0 0 0 0 0 0 -1.9516 4.7709 1.7339 C 0 0 0 0 0 0 -2.1020 5.8300 2.3376 O 0 0 0 0 0 0 -2.7862 4.3064 0.7859 N 0 0 0 0 0 0 -3.9887 4.8559 0.2655 C 0 0 0 0 0 0 -4.5109 4.2621 -0.9043 C 0 0 0 0 0 0 -5.7057 4.7397 -1.4769 C 0 0 0 0 0 0 -6.3933 5.8128 -0.8815 C 0 0 0 0 0 0 -5.8863 6.4061 0.2888 C 0 0 0 0 0 0 -4.6915 5.9307 0.8639 C 0 0 0 0 0 0 -7.8566 6.3956 -1.5831 Cl 0 0 0 0 0 0 1.4118 0.0674 0.1264 N 0 0 0 0 0 0 1.9261 -0.9103 0.9218 C 0 0 0 0 0 0 1.3985 -1.4968 1.8656 O 0 0 0 0 0 0 3.3010 -1.1726 0.4301 C 0 0 0 0 0 0 4.2653 -2.0923 0.8743 C 0 0 0 0 0 0 5.5053 -2.1006 0.1902 C 0 0 0 0 0 0 5.7456 -1.2120 -0.8923 C 0 0 0 0 0 0 4.7509 -0.2961 -1.3136 C 0 0 0 0 0 0 3.5331 -0.3159 -0.6138 C 0 0 0 0 0 0 2.3079 0.4984 -0.7942 C 0 0 0 0 0 0 2.1654 1.3907 -1.6302 O 0 0 0 0 0 0 -2.6558 1.0163 -0.3253 H 0 0 0 0 0 0 -3.2655 -0.3255 0.6346 H 0 0 0 0 0 0 -2.5667 1.0534 1.4395 H 0 0 0 0 0 0 -0.9538 -0.7676 1.4620 H 0 0 0 0 0 0 -0.2346 -1.9798 -0.5988 H 0 0 0 0 0 0 -1.9711 -2.0346 -0.4392 H 0 0 0 0 0 0 -1.2359 -0.9205 -1.5857 H 0 0 0 0 0 0 -0.8171 3.5578 3.0899 H 0 0 0 0 0 0 0.1717 4.4955 1.9691 H 0 0 0 0 0 0 -2.4652 3.4458 0.3681 H 0 0 0 0 0 0 -3.9989 3.4375 -1.3783 H 0 0 0 0 0 0 -6.0976 4.2841 -2.3743 H 0 0 0 0 0 0 -6.4160 7.2273 0.7486 H 0 0 0 0 0 0 -4.3417 6.4068 1.7672 H 0 0 0 0 0 0 4.0638 -2.7583 1.7020 H 0 0 0 0 0 0 6.2791 -2.7902 0.4969 H 0 0 0 0 0 0 6.7000 -1.2341 -1.3991 H 0 0 0 0 0 0 4.9153 0.3894 -2.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01916963 > 4_S_20_6_2_5 > -1.73854 > 0.000142973 > 1 > 4_S_20_6_2_5 > 4_S_20_6_2_5 > ZINC01916963-1881 $$$$ ZINC01916966 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.6321 1.7866 1.3651 C 0 0 0 0 0 0 1.2963 1.9058 2.1288 C 0 0 0 0 0 0 1.2027 3.3260 2.7238 C 0 0 0 0 0 0 0.0760 1.5222 1.2236 C 0 0 2 0 0 0 0.0477 2.2639 0.4238 H 0 0 0 0 0 0 -1.2911 1.5817 1.9390 C 0 0 0 0 0 0 -1.9221 0.5980 2.3230 O 0 0 0 0 0 0 -1.7087 2.8457 2.0557 O 0 0 0 0 0 0 -2.9562 3.1196 2.6907 C 0 0 0 0 0 0 -3.1377 4.6312 2.8631 C 0 0 0 0 0 0 -4.1575 5.0531 3.4023 O 0 0 0 0 0 0 -2.1354 5.4074 2.4114 N 0 0 0 0 0 0 -1.9804 6.8194 2.4367 C 0 0 0 0 0 0 -0.6968 7.3290 2.1430 C 0 0 0 0 0 0 -0.4626 8.7178 2.1367 C 0 0 0 0 0 0 -1.5122 9.6111 2.4184 C 0 0 0 0 0 0 -2.7969 9.1142 2.7037 C 0 0 0 0 0 0 -3.0342 7.7258 2.7109 C 0 0 0 0 0 0 -1.2241 11.3111 2.4096 Cl 0 0 0 0 0 0 0.2094 0.1981 0.5839 N 0 0 0 0 0 0 0.5804 -0.9657 1.1846 C 0 0 0 0 0 0 0.9507 -1.1546 2.3424 O 0 0 0 0 0 0 0.4662 -2.0262 0.1536 C 0 0 0 0 0 0 0.7429 -3.4013 0.2292 C 0 0 0 0 0 0 0.5278 -4.1633 -0.9450 C 0 0 0 0 0 0 0.0529 -3.5488 -2.1350 C 0 0 0 0 0 0 -0.2171 -2.1591 -2.1759 C 0 0 0 0 0 0 0.0083 -1.4340 -0.9942 C 0 0 0 0 0 0 -0.1729 0.0077 -0.7020 C 0 0 0 0 0 0 -0.5953 0.8457 -1.4988 O 0 0 0 0 0 0 2.6441 2.4274 0.4827 H 0 0 0 0 0 0 3.4728 2.0791 1.9953 H 0 0 0 0 0 0 2.8356 0.7679 1.0373 H 0 0 0 0 0 0 1.3380 1.2270 2.9817 H 0 0 0 0 0 0 0.3827 3.4181 3.4360 H 0 0 0 0 0 0 2.1101 3.5820 3.2723 H 0 0 0 0 0 0 1.0668 4.0775 1.9456 H 0 0 0 0 0 0 -3.7805 2.7250 2.0942 H 0 0 0 0 0 0 -3.0025 2.6516 3.6761 H 0 0 0 0 0 0 -1.3669 4.8753 2.0312 H 0 0 0 0 0 0 0.1235 6.6611 1.9244 H 0 0 0 0 0 0 0.5225 9.1013 1.9155 H 0 0 0 0 0 0 -3.6041 9.7998 2.9157 H 0 0 0 0 0 0 -4.0361 7.3854 2.9242 H 0 0 0 0 0 0 1.1010 -3.8503 1.1453 H 0 0 0 0 0 0 0.7256 -5.2259 -0.9350 H 0 0 0 0 0 0 -0.1061 -4.1498 -3.0192 H 0 0 0 0 0 0 -0.5811 -1.6735 -3.0707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01916966 > 4_R_20_6_2_5 > -1.74073 > 0.000109702 > 1 > 4_R_20_6_2_5 > 4_R_20_6_2_5 > ZINC01916966-1882 $$$$ ZINC01917007 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1168 -0.6898 -1.9218 C 0 0 0 0 0 0 -1.1556 -1.4786 -1.6385 C 0 0 0 0 0 0 -1.7835 -1.4352 -0.3646 C 0 0 0 0 0 0 -2.9595 -2.1915 -0.1441 C 0 0 0 0 0 0 -3.5017 -2.9890 -1.1672 C 0 0 0 0 0 0 -2.8817 -3.0280 -2.4275 C 0 0 0 0 0 0 -1.7176 -2.2754 -2.6669 C 0 0 0 0 0 0 -1.0031 -2.3415 -4.2400 Cl 0 0 0 0 0 0 -1.2607 -0.5877 0.6518 N 0 0 0 0 0 0 -1.2181 -0.8163 1.9782 C 0 0 0 0 0 0 -1.6469 -1.8390 2.5085 O 0 0 0 0 0 0 -0.5712 0.2574 2.8588 C 0 0 0 0 0 0 -0.3166 1.4343 2.0995 O 0 0 0 0 0 0 0.2228 2.5024 2.7011 C 0 0 0 0 0 0 0.5759 2.5421 3.8768 O 0 0 0 0 0 0 0.3973 3.6455 1.6835 C 0 0 1 0 0 0 -0.5156 3.6856 1.0872 H 0 0 0 0 0 0 0.5532 5.0607 2.3285 C 0 0 0 0 0 0 0.8321 6.1539 1.2758 C 0 0 0 0 0 0 -0.6922 5.4683 3.1410 C 0 0 0 0 0 0 1.5055 3.2815 0.7815 N 0 0 0 0 0 0 2.8347 3.3700 1.0558 C 0 0 0 0 0 0 3.3883 3.7999 2.0648 O 0 0 0 0 0 0 3.5430 2.8084 -0.1208 C 0 0 0 0 0 0 4.9177 2.6672 -0.3719 C 0 0 0 0 0 0 5.2859 2.0748 -1.6045 C 0 0 0 0 0 0 4.2972 1.6477 -2.5315 C 0 0 0 0 0 0 2.9191 1.8037 -2.2457 C 0 0 0 0 0 0 2.5901 2.3963 -1.0153 C 0 0 0 0 0 0 1.2688 2.6884 -0.4127 C 0 0 0 0 0 0 0.1830 2.3803 -0.9047 O 0 0 0 0 0 0 0.6468 -0.3979 -1.0171 H 0 0 0 0 0 0 0.8184 -1.2835 -2.5076 H 0 0 0 0 0 0 -0.1239 0.2086 -2.4901 H 0 0 0 0 0 0 -3.4646 -2.1639 0.8111 H 0 0 0 0 0 0 -4.3975 -3.5646 -0.9852 H 0 0 0 0 0 0 -3.3008 -3.6345 -3.2171 H 0 0 0 0 0 0 -0.8174 0.2670 0.3456 H 0 0 0 0 0 0 0.3574 -0.1400 3.2722 H 0 0 0 0 0 0 -1.2400 0.4777 3.6931 H 0 0 0 0 0 0 1.3904 5.0488 3.0287 H 0 0 0 0 0 0 0.0437 6.1914 0.5232 H 0 0 0 0 0 0 0.8885 7.1386 1.7413 H 0 0 0 0 0 0 1.7793 6.0031 0.7596 H 0 0 0 0 0 0 -0.8784 4.7911 3.9749 H 0 0 0 0 0 0 -0.5719 6.4634 3.5706 H 0 0 0 0 0 0 -1.5880 5.4842 2.5193 H 0 0 0 0 0 0 5.6552 2.9962 0.3474 H 0 0 0 0 0 0 6.3324 1.9452 -1.8425 H 0 0 0 0 0 0 4.6015 1.1979 -3.4663 H 0 0 0 0 0 0 2.1539 1.4845 -2.9397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01917007 > 16_R_21_14_18_17 > -0.714489 > 0.000104427 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC01917007-1883 $$$$ ZINC01917009 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5995 5.6596 1.7852 C 0 0 0 0 0 0 0.9272 4.1823 1.6071 C 0 0 0 0 0 0 0.7204 3.5242 0.3649 C 0 0 0 0 0 0 1.0474 2.1524 0.2431 C 0 0 0 0 0 0 1.5823 1.4431 1.3328 C 0 0 0 0 0 0 1.7828 2.0943 2.5617 C 0 0 0 0 0 0 1.4545 3.4549 2.7032 C 0 0 0 0 0 0 1.7013 4.2061 4.2407 Cl 0 0 0 0 0 0 0.1317 4.2322 -0.7199 N 0 0 0 0 0 0 0.4069 4.1118 -2.0325 C 0 0 0 0 0 0 1.2452 3.3353 -2.4855 O 0 0 0 0 0 0 -0.3580 5.0203 -3.0001 C 0 0 0 0 0 0 -1.4076 5.6987 -2.3185 O 0 0 0 0 0 0 -2.2127 6.5221 -3.0023 C 0 0 0 0 0 0 -2.0917 6.7925 -4.1943 O 0 0 0 0 0 0 -3.2661 7.1304 -2.0574 C 0 0 2 0 0 0 -3.6294 6.3225 -1.4202 H 0 0 0 0 0 0 -4.5248 7.7051 -2.7843 C 0 0 0 0 0 0 -5.2969 6.6159 -3.5558 C 0 0 0 0 0 0 -5.4976 8.3973 -1.8068 C 0 0 0 0 0 0 -2.5841 8.1105 -1.1923 N 0 0 0 0 0 0 -2.2140 9.3735 -1.5354 C 0 0 0 0 0 0 -2.3992 9.9726 -2.5920 O 0 0 0 0 0 0 -1.4889 9.9292 -0.3664 C 0 0 0 0 0 0 -0.9052 11.1924 -0.1754 C 0 0 0 0 0 0 -0.2666 11.4214 1.0678 C 0 0 0 0 0 0 -0.2266 10.4085 2.0636 C 0 0 0 0 0 0 -0.8241 9.1447 1.8374 C 0 0 0 0 0 0 -1.4498 8.9528 0.5944 C 0 0 0 0 0 0 -2.1457 7.7675 0.0423 C 0 0 0 0 0 0 -2.2351 6.6747 0.6025 O 0 0 0 0 0 0 0.5328 6.1974 0.8413 H 0 0 0 0 0 0 -0.3467 5.7672 2.3154 H 0 0 0 0 0 0 1.3730 6.1606 2.3671 H 0 0 0 0 0 0 0.8856 1.6251 -0.6864 H 0 0 0 0 0 0 1.8314 0.3975 1.2260 H 0 0 0 0 0 0 2.1868 1.5493 3.4022 H 0 0 0 0 0 0 -0.5357 4.9525 -0.4821 H 0 0 0 0 0 0 0.3408 5.7363 -3.4364 H 0 0 0 0 0 0 -0.7602 4.4105 -3.8114 H 0 0 0 0 0 0 -4.2098 8.4444 -3.5229 H 0 0 0 0 0 0 -5.6325 5.8178 -2.8928 H 0 0 0 0 0 0 -6.1793 7.0316 -4.0437 H 0 0 0 0 0 0 -4.6925 6.1629 -4.3420 H 0 0 0 0 0 0 -5.0570 9.2719 -1.3301 H 0 0 0 0 0 0 -6.3902 8.7471 -2.3268 H 0 0 0 0 0 0 -5.8222 7.7158 -1.0197 H 0 0 0 0 0 0 -0.9440 11.9496 -0.9465 H 0 0 0 0 0 0 0.1968 12.3787 1.2610 H 0 0 0 0 0 0 0.2666 10.6055 3.0052 H 0 0 0 0 0 0 -0.8030 8.3630 2.5840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01917009 > 16_S_21_14_18_17 > -0.714489 > 9.89152e-05 > 1 > 16_S_21_14_18_17 > 16_S_21_14_18_17 > ZINC01917009-1884 $$$$ ZINC01917501 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.8123 3.8619 -0.9881 C 0 0 0 0 0 0 1.3786 3.4515 -0.6311 C 0 0 0 0 0 0 1.2650 1.9661 -0.2605 C 0 0 0 0 0 0 -0.1724 1.5619 0.0951 C 0 0 0 0 0 0 -0.2318 0.1432 0.4427 N 0 0 1 0 0 0 -1.6925 -0.5145 1.0457 S 0 0 0 0 0 0 -1.4312 -1.9278 1.3451 O 0 0 0 0 0 0 -2.2067 0.4105 2.0652 O 0 0 0 0 0 0 -2.7577 -0.4310 -0.3909 C 0 0 0 0 0 0 -2.7257 -1.4561 -1.3561 C 0 0 0 0 0 0 -3.5624 -1.3745 -2.4912 C 0 0 0 0 0 0 -4.4406 -0.2838 -2.6766 C 0 0 0 0 0 0 -4.4588 0.7343 -1.6744 C 0 0 0 0 0 0 -3.6283 0.6638 -0.5391 C 0 0 0 0 0 0 -5.6320 1.9741 -2.1115 S 0 0 0 0 0 0 -5.9685 1.0659 -3.5885 C 0 0 0 0 0 0 -5.3107 -0.0907 -3.7416 N 0 0 0 0 0 0 -6.9385 1.5301 -4.5083 N 0 0 0 0 0 0 -7.0635 1.2528 -5.8171 C 0 0 0 0 0 0 -6.2892 0.5629 -6.4766 O 0 0 0 0 0 0 -8.2575 1.9020 -6.4564 C 0 0 0 0 0 0 -9.5389 1.6850 -5.8962 C 0 0 0 0 0 0 -10.6852 2.2594 -6.4783 C 0 0 0 0 0 0 -10.5614 3.0566 -7.6303 C 0 0 0 0 0 0 -9.2920 3.2777 -8.1965 C 0 0 0 0 0 0 -8.1391 2.7071 -7.6201 C 0 0 0 0 0 0 -6.6110 3.0674 -8.3476 Cl 0 0 0 0 0 0 3.4921 3.6925 -0.1523 H 0 0 0 0 0 0 3.1854 3.2972 -1.8431 H 0 0 0 0 0 0 2.8617 4.9207 -1.2444 H 0 0 0 0 0 0 0.7222 3.6714 -1.4741 H 0 0 0 0 0 0 1.0272 4.0639 0.2006 H 0 0 0 0 0 0 1.9213 1.7533 0.5852 H 0 0 0 0 0 0 1.6244 1.3586 -1.0922 H 0 0 0 0 0 0 -0.8439 1.7568 -0.7421 H 0 0 0 0 0 0 -0.5324 2.1502 0.9412 H 0 0 0 0 0 0 0.1929 -0.4836 -0.2367 H 0 0 0 0 0 0 -2.0630 -2.2994 -1.2180 H 0 0 0 0 0 0 -3.5462 -2.1538 -3.2385 H 0 0 0 0 0 0 -3.6515 1.4315 0.2213 H 0 0 0 0 0 0 -7.5901 2.2098 -4.1538 H 0 0 0 0 0 0 -9.6511 1.0548 -5.0251 H 0 0 0 0 0 0 -11.6605 2.0807 -6.0475 H 0 0 0 0 0 0 -11.4386 3.4965 -8.0828 H 0 0 0 0 0 0 -9.1972 3.8930 -9.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC01917501 > -7.42947 > 7.44354e-05 > 1 > 5_S_6_4_37 > 5_S_6_4_37 > ZINC01917501-1885 $$$$ ZINC01921439 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.4366 -1.9386 2.3663 C 0 0 0 0 0 0 3.5116 -0.5236 1.8308 C 0 0 0 0 0 0 2.3697 0.3035 1.8536 C 0 0 0 0 0 0 2.4416 1.6198 1.3580 C 0 0 0 0 0 0 3.6544 2.1156 0.8431 C 0 0 0 0 0 0 4.7972 1.2900 0.8162 C 0 0 0 0 0 0 4.7250 -0.0268 1.3114 C 0 0 0 0 0 0 3.7094 3.7690 0.2302 S 0 0 0 0 0 0 5.4192 4.3702 0.4551 C 0 0 0 0 0 0 5.5871 5.8871 0.3318 C 0 0 0 0 0 0 6.7053 6.3781 0.4630 O 0 0 0 0 0 0 4.4688 6.5962 0.1107 N 0 0 0 0 0 0 4.2935 7.9846 -0.0379 C 0 0 0 0 0 0 5.2719 8.7744 -0.5685 C 0 0 0 0 0 0 5.0835 10.2105 -0.7287 C 0 0 0 0 0 0 5.9062 10.9933 -1.1961 O 0 0 0 0 0 0 3.8520 10.6863 -0.3057 N 0 0 0 0 0 0 3.6802 11.6739 -0.4008 H 0 0 0 0 0 0 2.8341 9.9149 0.2275 C 0 0 0 0 0 0 1.7814 10.4531 0.5635 O 0 0 0 0 0 0 3.0654 8.5307 0.3617 N 0 0 0 0 0 0 2.0288 7.6862 0.8658 C 0 0 0 0 0 0 1.6343 7.8058 2.2169 C 0 0 0 0 0 0 0.6310 6.9717 2.7412 C 0 0 0 0 0 0 0.0166 6.0131 1.9162 C 0 0 0 0 0 0 0.4015 5.8902 0.5676 C 0 0 0 0 0 0 1.4104 6.7258 0.0256 C 0 0 0 0 0 0 1.8424 6.6498 -1.2829 O 0 0 0 0 0 0 1.2383 5.6927 -2.1404 C 0 0 0 0 0 0 2.4346 -2.3505 2.2416 H 0 0 0 0 0 0 4.1348 -2.5917 1.8419 H 0 0 0 0 0 0 3.6841 -1.9529 3.4280 H 0 0 0 0 0 0 1.4354 -0.0662 2.2509 H 0 0 0 0 0 0 1.5656 2.2515 1.3772 H 0 0 0 0 0 0 5.7312 1.6495 0.4133 H 0 0 0 0 0 0 5.6051 -0.6533 1.2888 H 0 0 0 0 0 0 5.7692 4.0740 1.4444 H 0 0 0 0 0 0 6.0699 3.8887 -0.2748 H 0 0 0 0 0 0 3.6159 6.0508 0.0904 H 0 0 0 0 0 0 6.2156 8.3731 -0.9048 H 0 0 0 0 0 0 2.1018 8.5429 2.8538 H 0 0 0 0 0 0 0.3324 7.0705 3.7750 H 0 0 0 0 0 0 -0.7553 5.3724 2.3176 H 0 0 0 0 0 0 -0.0951 5.1426 -0.0311 H 0 0 0 0 0 0 0.1688 5.8761 -2.2518 H 0 0 0 0 0 0 1.6891 5.7631 -3.1302 H 0 0 0 0 0 0 1.3965 4.6757 -1.7792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01921439 > -13.2685 > 8.30445e-05 > 1 > ZINC01921439-1886 $$$$ ZINC01921441 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6674 5.9762 -2.6676 C 0 0 0 0 0 0 2.1598 6.5781 -1.4794 O 0 0 0 0 0 0 1.6772 6.1305 -0.2664 C 0 0 0 0 0 0 0.7220 5.0902 -0.1411 C 0 0 0 0 0 0 0.2778 4.6723 1.1276 C 0 0 0 0 0 0 0.7833 5.2823 2.2884 C 0 0 0 0 0 0 1.7300 6.3159 2.1786 C 0 0 0 0 0 0 2.1774 6.7467 0.9091 C 0 0 0 0 0 0 3.1280 7.8120 0.8277 N 0 0 0 0 0 0 4.4088 7.5925 0.3011 C 0 0 0 0 0 0 5.3091 8.6122 0.1940 C 0 0 0 0 0 0 4.9810 9.9633 0.6285 C 0 0 0 0 0 0 5.7273 10.9365 0.5680 O 0 0 0 0 0 0 3.7024 10.1128 1.1421 N 0 0 0 0 0 0 3.4326 11.0328 1.4504 H 0 0 0 0 0 0 2.7607 9.1050 1.2569 C 0 0 0 0 0 0 1.6542 9.3664 1.7237 O 0 0 0 0 0 0 4.7350 6.2965 -0.1368 N 0 0 0 0 0 0 5.9118 5.6556 -0.0521 C 0 0 0 0 0 0 6.9119 6.1260 0.4829 O 0 0 0 0 0 0 5.9718 4.2384 -0.6298 C 0 0 0 0 0 0 4.3609 3.5128 -1.0921 S 0 0 0 0 0 0 3.5774 2.8751 0.3598 C 0 0 0 0 0 0 3.9879 3.2537 1.6569 C 0 0 0 0 0 0 3.3179 2.7401 2.7846 C 0 0 0 0 0 0 2.2408 1.8484 2.6218 C 0 0 0 0 0 0 1.8368 1.4622 1.3300 C 0 0 0 0 0 0 2.5039 1.9768 0.2012 C 0 0 0 0 0 0 1.4114 1.2367 4.0033 Cl 0 0 0 0 0 0 2.1447 6.4415 -3.5299 H 0 0 0 0 0 0 1.8975 4.9103 -2.7004 H 0 0 0 0 0 0 0.5909 6.1188 -2.7705 H 0 0 0 0 0 0 0.3111 4.5919 -1.0051 H 0 0 0 0 0 0 -0.4509 3.8788 1.2109 H 0 0 0 0 0 0 0.4425 4.9616 3.2626 H 0 0 0 0 0 0 2.1058 6.7890 3.0743 H 0 0 0 0 0 0 6.2920 8.4630 -0.2281 H 0 0 0 0 0 0 3.9651 5.7635 -0.5223 H 0 0 0 0 0 0 6.4814 3.5783 0.0726 H 0 0 0 0 0 0 6.5943 4.2761 -1.5238 H 0 0 0 0 0 0 4.8029 3.9413 1.8143 H 0 0 0 0 0 0 3.6250 3.0357 3.7770 H 0 0 0 0 0 0 1.0113 0.7769 1.2066 H 0 0 0 0 0 0 2.1871 1.6847 -0.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01921441 > -18.7182 > 0.000107436 > 1 > ZINC01921441-1887 $$$$ ZINC01921493 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6544 2.1026 2.8604 C 0 0 0 0 0 0 -4.1776 2.2129 3.1785 C 0 0 0 0 0 0 -3.5846 3.4827 3.3338 C 0 0 0 0 0 0 -2.2130 3.5906 3.6361 C 0 0 0 0 0 0 -1.4298 2.4274 3.7760 C 0 0 0 0 0 0 -2.0205 1.1589 3.6278 C 0 0 0 0 0 0 -3.3923 1.0512 3.3301 C 0 0 0 0 0 0 0.2848 2.5400 4.1698 S 0 0 0 0 0 0 1.0010 3.8085 3.0692 C 0 0 0 0 0 0 1.9698 3.2611 2.0191 C 0 0 0 0 0 0 2.6946 4.0402 1.4058 O 0 0 0 0 0 0 1.9438 1.9351 1.8052 N 0 0 0 0 0 0 2.7431 1.1711 0.9342 C 0 0 0 0 0 0 4.0572 1.4820 0.7357 C 0 0 0 0 0 0 4.9148 0.6547 -0.1026 C 0 0 0 0 0 0 6.1012 0.8632 -0.3400 O 0 0 0 0 0 0 4.2935 -0.4576 -0.6482 N 0 0 0 0 0 0 4.8524 -1.0593 -1.2316 H 0 0 0 0 0 0 2.9690 -0.8112 -0.4589 C 0 0 0 0 0 0 2.5360 -1.8300 -0.9918 O 0 0 0 0 0 0 2.1743 0.0314 0.3492 N 0 0 0 0 0 0 0.7687 -0.2007 0.4420 C 0 0 0 0 0 0 -0.1442 0.7390 -0.0854 C 0 0 0 0 0 0 -1.5304 0.5048 -0.0123 C 0 0 0 0 0 0 -2.0273 -0.6778 0.5891 C 0 0 0 0 0 0 -1.1112 -1.6040 1.1253 C 0 0 0 0 0 0 0.2756 -1.3734 1.0528 C 0 0 0 0 0 0 -3.3647 -0.9893 0.6949 O 0 0 0 0 0 0 -4.2979 -0.1575 0.0207 C 0 0 0 0 0 0 -5.9054 2.7190 1.9969 H 0 0 0 0 0 0 -5.9373 1.0737 2.6354 H 0 0 0 0 0 0 -6.2489 2.4407 3.7095 H 0 0 0 0 0 0 -4.1809 4.3779 3.2307 H 0 0 0 0 0 0 -1.7733 4.5671 3.7734 H 0 0 0 0 0 0 -1.4253 0.2645 3.7400 H 0 0 0 0 0 0 -3.8324 0.0708 3.2137 H 0 0 0 0 0 0 1.5364 4.5326 3.6838 H 0 0 0 0 0 0 0.2141 4.3568 2.5532 H 0 0 0 0 0 0 1.2240 1.4333 2.3077 H 0 0 0 0 0 0 4.5208 2.3364 1.2063 H 0 0 0 0 0 0 0.2168 1.6393 -0.5617 H 0 0 0 0 0 0 -2.1925 1.2476 -0.4294 H 0 0 0 0 0 0 -1.4787 -2.5095 1.5854 H 0 0 0 0 0 0 0.9593 -2.1078 1.4538 H 0 0 0 0 0 0 -5.3016 -0.5606 0.1546 H 0 0 0 0 0 0 -4.2950 0.8561 0.4227 H 0 0 0 0 0 0 -4.0964 -0.1204 -1.0508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01921493 > -11.1949 > 0.000112159 > 1 > ZINC01921493-1888 $$$$ ZINC01921495 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.3544 -2.6929 1.2625 C 0 0 0 0 0 0 -2.5206 -1.9143 2.1080 O 0 0 0 0 0 0 -1.3259 -1.4558 1.5992 C 0 0 0 0 0 0 -0.5034 -0.7191 2.4738 C 0 0 0 0 0 0 0.7283 -0.1966 2.0377 C 0 0 0 0 0 0 1.1568 -0.4042 0.7084 C 0 0 0 0 0 0 0.3400 -1.1448 -0.1726 C 0 0 0 0 0 0 -0.8919 -1.6666 0.2670 C 0 0 0 0 0 0 2.3991 0.1357 0.2581 N 0 0 0 0 0 0 2.6126 1.5215 0.2696 C 0 0 0 0 0 0 3.8296 2.0465 -0.0568 C 0 0 0 0 0 0 4.9553 1.1914 -0.4103 C 0 0 0 0 0 0 6.0815 1.5772 -0.7100 O 0 0 0 0 0 0 4.6779 -0.1666 -0.4020 N 0 0 0 0 0 0 5.4293 -0.7928 -0.6431 H 0 0 0 0 0 0 3.4549 -0.7342 -0.0907 C 0 0 0 0 0 0 3.3293 -1.9558 -0.1290 O 0 0 0 0 0 0 1.5089 2.3507 0.5490 N 0 0 0 0 0 0 1.4815 3.5589 1.1359 C 0 0 0 0 0 0 2.4759 4.1480 1.5500 O 0 0 0 0 0 0 0.1027 4.1936 1.3333 C 0 0 0 0 0 0 -1.2625 3.3305 0.4785 S 0 0 0 0 0 0 -2.4247 2.8570 1.7163 C 0 0 0 0 0 0 -2.7819 3.7471 2.7498 C 0 0 0 0 0 0 -3.7054 3.3436 3.7348 C 0 0 0 0 0 0 -4.2731 2.0554 3.6851 C 0 0 0 0 0 0 -3.9248 1.1725 2.6451 C 0 0 0 0 0 0 -3.0066 1.5767 1.6567 C 0 0 0 0 0 0 -5.3970 1.5614 4.8954 Cl 0 0 0 0 0 0 -3.6843 -2.1219 0.3937 H 0 0 0 0 0 0 -2.8491 -3.6006 0.9296 H 0 0 0 0 0 0 -4.2442 -2.9951 1.8148 H 0 0 0 0 0 0 -0.8244 -0.5548 3.4921 H 0 0 0 0 0 0 1.3450 0.3588 2.7299 H 0 0 0 0 0 0 0.6600 -1.3209 -1.1896 H 0 0 0 0 0 0 -1.4838 -2.2280 -0.4392 H 0 0 0 0 0 0 4.0075 3.1109 -0.0894 H 0 0 0 0 0 0 0.5983 1.9578 0.3504 H 0 0 0 0 0 0 -0.0894 4.2332 2.4048 H 0 0 0 0 0 0 0.1393 5.2248 0.9813 H 0 0 0 0 0 0 -2.3601 4.7403 2.7905 H 0 0 0 0 0 0 -3.9811 4.0211 4.5296 H 0 0 0 0 0 0 -4.3578 0.1835 2.6076 H 0 0 0 0 0 0 -2.7415 0.8965 0.8608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01921495 > -13.2329 > 0.000141604 > 1 > ZINC01921495-1889 $$$$ ZINC01921536 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.1937 4.6129 2.2069 C 0 0 0 0 0 0 4.1029 3.8021 2.5691 C 0 0 0 0 0 0 3.5494 2.9057 1.6354 C 0 0 0 0 0 0 4.0750 2.8140 0.3240 C 0 0 0 0 0 0 5.1838 3.6284 -0.0286 C 0 0 0 0 0 0 5.7354 4.5234 0.9114 C 0 0 0 0 0 0 5.7367 3.5525 -1.3228 C 0 0 0 0 0 0 5.1941 2.6692 -2.2731 C 0 0 0 0 0 0 4.0886 1.8675 -1.9374 C 0 0 0 0 0 0 3.5184 1.9372 -0.6473 C 0 0 0 0 0 0 2.3543 1.1551 -0.3787 N 0 0 0 0 0 0 1.0994 1.7736 -0.3007 C 0 0 0 0 0 0 -0.0235 1.0430 -0.0384 C 0 0 0 0 0 0 0.0442 -0.3956 0.1892 C 0 0 0 0 0 0 -0.9109 -1.1277 0.4316 O 0 0 0 0 0 0 1.3177 -0.9389 0.1093 N 0 0 0 0 0 0 1.4077 -1.9305 0.2628 H 0 0 0 0 0 0 2.4752 -0.2328 -0.1669 C 0 0 0 0 0 0 3.5502 -0.8243 -0.2222 O 0 0 0 0 0 0 1.0521 3.1614 -0.5411 N 0 0 0 0 0 0 0.1952 4.0842 -0.0697 C 0 0 0 0 0 0 -0.7762 3.8285 0.6370 O 0 0 0 0 0 0 0.4903 5.5376 -0.4379 C 0 0 0 0 0 0 2.2505 5.8791 -0.7651 S 0 0 0 0 0 0 2.2504 7.6325 -1.1343 C 0 0 0 0 0 0 1.1735 8.2999 -1.1619 N 0 0 0 0 0 0 1.3546 9.7235 -1.4051 C 0 0 0 0 0 0 2.7756 9.9960 -1.9241 C 0 0 0 0 0 0 3.7288 8.5455 -1.4956 S 0 0 0 0 0 0 5.6184 5.3004 2.9242 H 0 0 0 0 0 0 3.6903 3.8654 3.5658 H 0 0 0 0 0 0 2.7162 2.2917 1.9430 H 0 0 0 0 0 0 6.5758 5.1470 0.6433 H 0 0 0 0 0 0 6.5826 4.1689 -1.5911 H 0 0 0 0 0 0 5.6251 2.6084 -3.2619 H 0 0 0 0 0 0 3.6750 1.1968 -2.6769 H 0 0 0 0 0 0 -1.0069 1.4857 -0.0020 H 0 0 0 0 0 0 1.8632 3.5432 -1.0078 H 0 0 0 0 0 0 -0.0978 5.8027 -1.3166 H 0 0 0 0 0 0 0.1539 6.1814 0.3757 H 0 0 0 0 0 0 0.6128 10.0864 -2.1178 H 0 0 0 0 0 0 1.1867 10.2698 -0.4755 H 0 0 0 0 0 0 2.7721 10.1001 -3.0094 H 0 0 0 0 0 0 3.2097 10.8991 -1.4948 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01921536 > -12.0767 > 9.77396e-05 > 1 > ZINC01921536-1890 $$$$ ZINC01921855 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.4657 -6.7037 2.4693 C 0 0 0 0 0 0 -5.6043 -5.6509 1.7667 C 0 0 0 0 0 0 -4.8465 -4.9471 2.7363 O 0 0 0 0 0 0 -4.0140 -3.9613 2.3462 C 0 0 0 0 0 0 -3.8763 -3.6440 1.1620 O 0 0 0 0 0 0 -3.3054 -3.3256 3.4640 C 0 0 0 0 0 0 -3.4600 -3.7456 4.8252 C 0 0 0 0 0 0 -2.7123 -3.0247 5.7171 C 0 0 0 0 0 0 -1.7863 -1.8030 4.8919 S 0 0 0 0 0 0 -2.4245 -2.2656 3.3208 C 0 0 0 0 0 0 -2.0885 -1.6522 2.1502 N 0 0 0 0 0 0 -1.2572 -0.6201 1.9242 C 0 0 0 0 0 0 -0.6268 -0.0069 2.7828 O 0 0 0 0 0 0 -1.1391 -0.1626 0.4781 C 0 0 0 0 0 0 -2.1750 0.8164 0.2041 N 0 0 0 0 0 0 -2.2346 2.1080 0.5682 C 0 0 0 0 0 0 -3.3249 2.7502 0.1650 N 0 0 0 0 0 0 -4.0685 1.7957 -0.4967 N 0 0 0 0 0 0 -3.3504 0.6688 -0.4369 C 0 0 0 0 0 0 -3.8616 -0.8863 -1.1028 S 0 0 0 0 0 0 -5.5185 -0.4325 -1.6915 C 0 0 0 0 0 0 -1.2277 2.6808 1.3159 N 0 0 0 0 0 0 -2.6129 -3.1760 7.1696 C 0 0 0 0 0 0 -2.9396 -4.4093 7.7783 C 0 0 0 0 0 0 -2.8585 -4.5716 9.1753 C 0 0 0 0 0 0 -2.4514 -3.4967 9.9865 C 0 0 0 0 0 0 -2.1273 -2.2615 9.3963 C 0 0 0 0 0 0 -2.2090 -2.1036 7.9989 C 0 0 0 0 0 0 -5.8469 -7.4170 3.0143 H 0 0 0 0 0 0 -7.1505 -6.2399 3.1797 H 0 0 0 0 0 0 -7.0613 -7.2618 1.7468 H 0 0 0 0 0 0 -6.2372 -4.9549 1.2139 H 0 0 0 0 0 0 -4.9360 -6.1289 1.0489 H 0 0 0 0 0 0 -4.1166 -4.5569 5.1033 H 0 0 0 0 0 0 -2.5469 -2.0325 1.3302 H 0 0 0 0 0 0 -1.2137 -1.0036 -0.2106 H 0 0 0 0 0 0 -0.1650 0.2986 0.3121 H 0 0 0 0 0 0 -5.4572 0.3541 -2.4443 H 0 0 0 0 0 0 -6.0082 -1.2974 -2.1379 H 0 0 0 0 0 0 -6.1352 -0.0761 -0.8659 H 0 0 0 0 0 0 -0.6557 2.0693 1.8879 H 0 0 0 0 0 0 -1.4206 3.5881 1.7118 H 0 0 0 0 0 0 -3.2477 -5.2483 7.1730 H 0 0 0 0 0 0 -3.1075 -5.5223 9.6237 H 0 0 0 0 0 0 -2.3883 -3.6186 11.0585 H 0 0 0 0 0 0 -1.8166 -1.4316 10.0143 H 0 0 0 0 0 0 -1.9629 -1.1429 7.5714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01921855 > -40.4174 > 5.65671e-05 > 1 > ZINC01921855-1891 $$$$ ZINC01922748 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1244 1.3356 -0.0557 C 0 0 0 0 0 0 1.0846 2.0233 -0.2769 C 0 0 0 0 0 0 2.3043 1.3187 -0.2881 C 0 0 0 0 0 0 2.3190 -0.0760 -0.0754 C 0 0 0 0 0 0 1.1056 -0.7627 0.1401 C 0 0 0 0 0 0 -0.1138 -0.0575 0.1515 C 0 0 0 0 0 0 3.6318 -0.8341 -0.0943 C 0 0 0 0 0 0 4.0311 -1.2960 -1.8044 S 0 0 0 0 0 0 5.6296 -2.0005 -1.5460 C 0 0 0 0 0 0 6.1291 -2.3160 -0.3454 N 0 0 0 0 0 0 7.3857 -2.8272 -0.5840 N 0 0 0 0 0 0 7.5294 -2.7687 -1.9032 C 0 0 0 0 0 0 6.4696 -2.2731 -2.5671 N 0 0 0 0 0 0 6.2806 -2.0825 -3.9977 C 0 0 0 0 0 0 6.9450 -0.8007 -4.4758 C 0 0 0 0 0 0 6.2833 0.4338 -4.2988 C 0 0 0 0 0 0 6.8891 1.6340 -4.7162 C 0 0 0 0 0 0 8.1637 1.6098 -5.3110 C 0 0 0 0 0 0 8.8278 0.3806 -5.4860 C 0 0 0 0 0 0 8.2202 -0.8292 -5.0858 C 0 0 0 0 0 0 8.8740 -2.0291 -5.2577 O 0 0 0 0 0 0 9.9785 -2.0060 -6.1142 C 0 0 0 0 0 0 10.8266 -0.9353 -5.8485 O 0 0 0 0 0 0 10.2027 0.3130 -6.1130 C 0 0 0 0 0 0 6.0706 3.1347 -4.4928 Cl 0 0 0 0 0 0 8.6679 -3.1715 -2.5696 N 0 0 0 0 0 0 -1.0598 1.8760 -0.0481 H 0 0 0 0 0 0 1.0767 3.0912 -0.4404 H 0 0 0 0 0 0 3.2281 1.8509 -0.4644 H 0 0 0 0 0 0 1.1066 -1.8322 0.2938 H 0 0 0 0 0 0 -1.0414 -0.5859 0.3171 H 0 0 0 0 0 0 4.4257 -0.2099 0.3182 H 0 0 0 0 0 0 3.5632 -1.7276 0.5277 H 0 0 0 0 0 0 6.6794 -2.9513 -4.5218 H 0 0 0 0 0 0 5.2159 -2.0573 -4.2287 H 0 0 0 0 0 0 5.3067 0.4687 -3.8378 H 0 0 0 0 0 0 8.6296 2.5325 -5.6239 H 0 0 0 0 0 0 9.6430 -1.9831 -7.1535 H 0 0 0 0 0 0 10.5409 -2.9286 -5.9653 H 0 0 0 0 0 0 10.1127 0.4620 -7.1899 H 0 0 0 0 0 0 10.8314 1.1148 -5.7244 H 0 0 0 0 0 0 9.4862 -3.3669 -2.0133 H 0 0 0 0 0 0 8.8355 -2.8338 -3.5111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01922748 > -18.8167 > 0.000141932 > 1 > ZINC01922748-1892 $$$$ ZINC01922776 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.6404 -3.1424 5.7816 C 0 0 0 0 0 0 -4.9190 -2.5038 4.6093 C 0 0 0 0 0 0 -5.6585 -2.0021 3.5194 C 0 0 0 0 0 0 -4.9992 -1.4071 2.4280 C 0 0 0 0 0 0 -3.5930 -1.2988 2.4093 C 0 0 0 0 0 0 -2.8520 -1.8103 3.5027 C 0 0 0 0 0 0 -3.5096 -2.4072 4.5963 C 0 0 0 0 0 0 -2.5704 -3.0174 5.9122 Cl 0 0 0 0 0 0 -3.0160 -0.6841 1.2641 N 0 0 0 0 0 0 -1.7437 -0.3212 1.0237 C 0 0 0 0 0 0 -0.8074 -0.4425 1.8082 O 0 0 0 0 0 0 -1.4841 0.3369 -0.3237 C 0 0 0 0 0 0 -1.7017 1.7662 -0.2034 N 0 0 0 0 0 0 -0.8414 2.7321 0.1550 C 0 0 0 0 0 0 -1.3589 3.9557 0.1779 N 0 0 0 0 0 0 -2.6869 3.7832 -0.1535 N 0 0 0 0 0 0 -2.8405 2.4701 -0.3471 C 0 0 0 0 0 0 -4.3756 1.6855 -0.7169 S 0 0 0 0 0 0 -5.4698 2.7314 0.2901 C 0 0 0 0 0 0 -6.6297 1.8969 0.8005 C 0 0 0 0 0 0 -7.5888 1.3880 -0.1006 C 0 0 0 0 0 0 -8.6593 0.6042 0.3725 C 0 0 0 0 0 0 -8.7773 0.3289 1.7485 C 0 0 0 0 0 0 -7.8243 0.8379 2.6516 C 0 0 0 0 0 0 -6.7513 1.6183 2.1788 C 0 0 0 0 0 0 0.4632 2.4333 0.4853 N 0 0 0 0 0 0 -5.4168 -2.6032 6.7026 H 0 0 0 0 0 0 -6.7211 -3.1368 5.6398 H 0 0 0 0 0 0 -5.3203 -4.1776 5.9042 H 0 0 0 0 0 0 -6.7369 -2.0680 3.5122 H 0 0 0 0 0 0 -5.5923 -1.0268 1.6073 H 0 0 0 0 0 0 -1.7746 -1.7632 3.5321 H 0 0 0 0 0 0 -3.6722 -0.4520 0.5323 H 0 0 0 0 0 0 -2.1314 -0.0741 -1.0984 H 0 0 0 0 0 0 -0.4571 0.1514 -0.6395 H 0 0 0 0 0 0 -4.9252 3.1478 1.1387 H 0 0 0 0 0 0 -5.8310 3.5710 -0.3047 H 0 0 0 0 0 0 -7.5020 1.5951 -1.1579 H 0 0 0 0 0 0 -9.3916 0.2161 -0.3209 H 0 0 0 0 0 0 -9.6007 -0.2694 2.1112 H 0 0 0 0 0 0 -7.9137 0.6284 3.7079 H 0 0 0 0 0 0 -6.0230 1.9985 2.8812 H 0 0 0 0 0 0 0.6873 1.4965 0.7926 H 0 0 0 0 0 0 1.0055 3.1723 0.9075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01922776 > -43.6424 > 6.66561e-05 > 1 > ZINC01922776-1893 $$$$ ZINC01922810 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.6643 -4.5820 4.9531 C 0 0 0 0 0 0 -5.6496 -3.6323 5.2417 O 0 0 0 0 0 0 -5.0600 -2.9586 4.1922 C 0 0 0 0 0 0 -5.4247 -3.1431 2.8352 C 0 0 0 0 0 0 -4.7884 -2.4091 1.8162 C 0 0 0 0 0 0 -3.7683 -1.4885 2.1278 C 0 0 0 0 0 0 -3.4017 -1.3005 3.4800 C 0 0 0 0 0 0 -4.0427 -2.0278 4.5006 C 0 0 0 0 0 0 -3.5810 -1.7538 6.1424 Cl 0 0 0 0 0 0 -3.1997 -0.7448 1.0609 N 0 0 0 0 0 0 -1.9588 -0.2380 0.9753 C 0 0 0 0 0 0 -1.0969 -0.3407 1.8452 O 0 0 0 0 0 0 -1.6248 0.5271 -0.2961 C 0 0 0 0 0 0 -1.9654 1.9243 -0.1123 N 0 0 0 0 0 0 -1.2912 2.8802 0.5474 C 0 0 0 0 0 0 -1.8704 4.0753 0.5387 N 0 0 0 0 0 0 -3.0443 3.8909 -0.1606 N 0 0 0 0 0 0 -3.0633 2.5986 -0.5029 C 0 0 0 0 0 0 -4.3864 1.8163 -1.3700 S 0 0 0 0 0 0 -5.7890 2.5801 -0.5004 C 0 0 0 0 0 0 -6.0132 1.8764 0.8260 C 0 0 0 0 0 0 -6.8720 0.7591 0.8975 C 0 0 0 0 0 0 -7.0923 0.1136 2.1300 C 0 0 0 0 0 0 -6.4451 0.5739 3.2927 C 0 0 0 0 0 0 -5.5788 1.6815 3.2233 C 0 0 0 0 0 0 -5.3664 2.3344 1.9939 C 0 0 0 0 0 0 -0.1023 2.5972 1.1854 N 0 0 0 0 0 0 -7.0139 -5.0271 5.8846 H 0 0 0 0 0 0 -7.5228 -4.1140 4.4696 H 0 0 0 0 0 0 -6.2881 -5.3895 4.3236 H 0 0 0 0 0 0 -6.1982 -3.8380 2.5487 H 0 0 0 0 0 0 -5.0955 -2.5596 0.7914 H 0 0 0 0 0 0 -2.6432 -0.5846 3.7589 H 0 0 0 0 0 0 -3.7921 -0.6120 0.2551 H 0 0 0 0 0 0 -2.1506 0.1170 -1.1576 H 0 0 0 0 0 0 -0.5580 0.4478 -0.5083 H 0 0 0 0 0 0 -5.6378 3.6503 -0.3555 H 0 0 0 0 0 0 -6.6807 2.4773 -1.1191 H 0 0 0 0 0 0 -7.3719 0.3996 0.0096 H 0 0 0 0 0 0 -7.7546 -0.7382 2.1854 H 0 0 0 0 0 0 -6.6074 0.0744 4.2375 H 0 0 0 0 0 0 -5.0800 2.0333 4.1153 H 0 0 0 0 0 0 -4.7079 3.1915 1.9557 H 0 0 0 0 0 0 0.0802 1.6400 1.4632 H 0 0 0 0 0 0 0.2622 3.3061 1.8038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01922810 > -40.2943 > 0.000160676 > 1 > ZINC01922810-1894 $$$$ ZINC01922858 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6468 5.8732 7.5533 C 0 0 0 0 0 0 -1.1478 6.1305 7.3764 C 0 0 0 0 0 0 -0.7899 5.8883 6.0271 O 0 0 0 0 0 0 0.4910 6.0516 5.6424 C 0 0 0 0 0 0 1.3892 6.4083 6.4070 O 0 0 0 0 0 0 0.7084 5.7569 4.1960 C 0 0 0 0 0 0 2.0084 5.8754 3.6543 C 0 0 0 0 0 0 2.2477 5.6018 2.2937 C 0 0 0 0 0 0 1.1878 5.2058 1.4527 C 0 0 0 0 0 0 -0.1119 5.0846 1.9848 C 0 0 0 0 0 0 -0.3508 5.3573 3.3458 C 0 0 0 0 0 0 1.4447 4.9029 -0.0139 C 0 0 0 0 0 0 2.1893 3.6641 -0.1772 N 0 0 0 0 0 0 3.5046 3.4649 -0.3797 C 0 0 0 0 0 0 3.8666 2.1917 -0.4871 N 0 0 0 0 0 0 2.6959 1.4807 -0.3446 N 0 0 0 0 0 0 1.7335 2.3933 -0.1645 C 0 0 0 0 0 0 0.0231 2.0096 0.0580 S 0 0 0 0 0 0 0.1027 0.1988 -0.0679 C 0 0 0 0 0 0 -1.2879 -0.3838 0.1244 C 0 0 0 0 0 0 -1.7275 -0.6896 1.4309 C 0 0 0 0 0 0 -3.0111 -1.2277 1.6447 C 0 0 0 0 0 0 -3.8660 -1.4610 0.5514 C 0 0 0 0 0 0 -3.4364 -1.1520 -0.7535 C 0 0 0 0 0 0 -2.1533 -0.6129 -0.9728 C 0 0 0 0 0 0 -1.6770 -0.2392 -2.5917 Cl 0 0 0 0 0 0 4.3935 4.5190 -0.4725 N 0 0 0 0 0 0 -3.2353 6.5294 6.9117 H 0 0 0 0 0 0 -2.8995 4.8425 7.3034 H 0 0 0 0 0 0 -2.9516 6.0519 8.5844 H 0 0 0 0 0 0 -0.5732 5.4774 8.0350 H 0 0 0 0 0 0 -0.9081 7.1607 7.6441 H 0 0 0 0 0 0 2.8328 6.1750 4.2869 H 0 0 0 0 0 0 3.2516 5.6907 1.9046 H 0 0 0 0 0 0 -0.9330 4.7727 1.3546 H 0 0 0 0 0 0 -1.3566 5.2524 3.7269 H 0 0 0 0 0 0 1.9972 5.7247 -0.4686 H 0 0 0 0 0 0 0.5052 4.8246 -0.5619 H 0 0 0 0 0 0 0.5250 -0.0960 -1.0287 H 0 0 0 0 0 0 0.7718 -0.1901 0.7007 H 0 0 0 0 0 0 -1.0787 -0.5072 2.2756 H 0 0 0 0 0 0 -3.3398 -1.4594 2.6479 H 0 0 0 0 0 0 -4.8517 -1.8730 0.7124 H 0 0 0 0 0 0 -4.0935 -1.3260 -1.5928 H 0 0 0 0 0 0 5.3731 4.3223 -0.6170 H 0 0 0 0 0 0 4.1202 5.4834 -0.3798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01922858 > -9.48314 > 0.000108101 > 1 > ZINC01922858-1895 $$$$ ZINC01922865 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.4321 -1.8128 0.9302 C 0 0 0 0 0 0 1.6270 -0.3225 0.7439 C 0 0 0 0 0 0 1.6439 0.2335 -0.5506 C 0 0 0 0 0 0 1.8318 1.6180 -0.7273 C 0 0 0 0 0 0 2.0124 2.4634 0.3941 C 0 0 0 0 0 0 1.9845 1.8999 1.6873 C 0 0 0 0 0 0 1.7984 0.5157 1.8630 C 0 0 0 0 0 0 2.1964 3.8697 0.3082 N 0 0 0 0 0 0 2.5190 4.6282 -0.7538 C 0 0 0 0 0 0 2.7510 4.2106 -1.8857 O 0 0 0 0 0 0 2.6583 6.1195 -0.4897 C 0 0 0 0 0 0 4.0014 6.3908 -0.0135 N 0 0 0 0 0 0 5.1351 6.5417 -0.7168 C 0 0 0 0 0 0 6.2161 6.7801 0.0174 N 0 0 0 0 0 0 5.7697 6.7441 1.3218 N 0 0 0 0 0 0 4.4586 6.4931 1.2489 C 0 0 0 0 0 0 3.3936 6.2851 2.6417 S 0 0 0 0 0 0 4.6510 6.0882 3.9394 C 0 0 0 0 0 0 3.9690 5.7699 5.2594 C 0 0 0 0 0 0 3.6153 6.8294 6.1229 C 0 0 0 0 0 0 2.9797 6.5664 7.3518 C 0 0 0 0 0 0 2.6909 5.2401 7.7240 C 0 0 0 0 0 0 3.0355 4.1793 6.8646 C 0 0 0 0 0 0 3.6709 4.4373 5.6340 C 0 0 0 0 0 0 4.0611 3.1044 4.6054 Cl 0 0 0 0 0 0 5.1355 6.4336 -2.0912 N 0 0 0 0 0 0 0.9421 -2.0266 1.8806 H 0 0 0 0 0 0 0.8142 -2.2273 0.1331 H 0 0 0 0 0 0 2.3960 -2.3220 0.9180 H 0 0 0 0 0 0 1.5131 -0.3981 -1.4174 H 0 0 0 0 0 0 1.8284 2.0053 -1.7347 H 0 0 0 0 0 0 2.1139 2.5224 2.5605 H 0 0 0 0 0 0 1.7907 0.1022 2.8612 H 0 0 0 0 0 0 2.1195 4.3627 1.1852 H 0 0 0 0 0 0 2.4849 6.6801 -1.4089 H 0 0 0 0 0 0 1.9212 6.4646 0.2349 H 0 0 0 0 0 0 5.3568 5.3023 3.6678 H 0 0 0 0 0 0 5.2286 7.0089 4.0306 H 0 0 0 0 0 0 3.8294 7.8509 5.8428 H 0 0 0 0 0 0 2.7130 7.3827 8.0082 H 0 0 0 0 0 0 2.2033 5.0359 8.6663 H 0 0 0 0 0 0 2.8106 3.1616 7.1481 H 0 0 0 0 0 0 4.3962 5.9002 -2.5317 H 0 0 0 0 0 0 6.0377 6.3752 -2.5390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01922865 > -44.9799 > 6.93847e-05 > 1 > ZINC01922865-1896 $$$$ ZINC01923310 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2133 -2.8833 -0.4013 C 0 0 0 0 0 0 1.1830 -1.8921 0.6719 N 0 0 0 0 0 0 0.8387 -2.4364 1.9834 C 0 0 0 0 0 0 1.4632 -0.5782 0.4680 C 0 0 0 0 0 0 1.5011 -0.0356 -0.8379 C 0 0 0 0 0 0 1.7928 1.3251 -1.0529 C 0 0 0 0 0 0 2.0613 2.1798 0.0408 C 0 0 0 0 0 0 2.0135 1.6487 1.3446 C 0 0 0 0 0 0 1.7227 0.2880 1.5557 C 0 0 0 0 0 0 2.3539 3.5645 -0.0829 N 0 0 0 0 0 0 2.7109 4.2705 -1.1700 C 0 0 0 0 0 0 2.8802 3.8093 -2.2959 O 0 0 0 0 0 0 2.9757 5.7513 -0.9457 C 0 0 0 0 0 0 4.3464 5.9238 -0.5036 N 0 0 0 0 0 0 5.4720 5.9753 -1.2336 C 0 0 0 0 0 0 6.5847 6.1391 -0.5269 N 0 0 0 0 0 0 6.1669 6.1568 0.7873 N 0 0 0 0 0 0 4.8390 6.0080 0.7469 C 0 0 0 0 0 0 3.7931 5.9025 2.1655 S 0 0 0 0 0 0 5.0610 5.6279 3.4387 C 0 0 0 0 0 0 4.3866 5.3771 4.7771 C 0 0 0 0 0 0 4.1308 6.4704 5.6331 C 0 0 0 0 0 0 3.5050 6.2700 6.8786 C 0 0 0 0 0 0 3.1279 4.9734 7.2753 C 0 0 0 0 0 0 3.3745 3.8795 6.4237 C 0 0 0 0 0 0 3.9998 4.0748 5.1765 C 0 0 0 0 0 0 4.2679 2.7043 4.1583 Cl 0 0 0 0 0 0 5.4328 5.8474 -2.6057 N 0 0 0 0 0 0 2.0890 -2.7405 -1.0360 H 0 0 0 0 0 0 1.2625 -3.9030 -0.0174 H 0 0 0 0 0 0 0.3205 -2.8005 -1.0224 H 0 0 0 0 0 0 1.7323 -2.5365 2.6009 H 0 0 0 0 0 0 0.1332 -1.7847 2.5005 H 0 0 0 0 0 0 0.3691 -3.4180 1.9097 H 0 0 0 0 0 0 1.2965 -0.6497 -1.7008 H 0 0 0 0 0 0 1.7963 1.6861 -2.0696 H 0 0 0 0 0 0 2.2089 2.2764 2.2012 H 0 0 0 0 0 0 1.7156 -0.0769 2.5709 H 0 0 0 0 0 0 2.3378 4.0829 0.7829 H 0 0 0 0 0 0 2.8272 6.3031 -1.8746 H 0 0 0 0 0 0 2.2854 6.1715 -0.2147 H 0 0 0 0 0 0 5.7003 4.7885 3.1632 H 0 0 0 0 0 0 5.7074 6.5041 3.5051 H 0 0 0 0 0 0 4.4133 7.4698 5.3345 H 0 0 0 0 0 0 3.3135 7.1118 7.5292 H 0 0 0 0 0 0 2.6477 4.8173 8.2305 H 0 0 0 0 0 0 3.0819 2.8847 6.7261 H 0 0 0 0 0 0 4.6437 5.3707 -3.0238 H 0 0 0 0 0 0 6.3171 5.7147 -3.0729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01923310 > -46.9848 > 0.000106166 > 1 > ZINC01923310-1897 $$$$ ZINC01924549 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -9.9438 11.7694 -0.8918 C 0 0 0 0 0 0 -9.2132 10.4382 -0.7808 C 0 0 0 0 0 0 -7.8007 10.4694 -0.7662 C 0 0 0 0 0 0 -7.1158 9.2408 -0.6636 C 0 0 0 0 0 0 -5.7990 9.0204 -0.6309 N 0 0 0 0 0 0 -5.6380 7.6332 -0.5223 N 0 0 0 0 0 0 -6.8565 7.0755 -0.4939 C 0 0 0 0 0 0 -7.7578 8.0728 -0.5815 N 0 0 0 0 0 0 -9.1638 7.9784 -0.5911 C 0 0 0 0 0 0 -9.9146 9.1994 -0.6940 C 0 0 0 0 0 0 -11.3309 9.2111 -0.7119 C 0 0 0 0 0 0 -12.0616 8.0226 -0.6292 C 0 0 0 0 0 0 -11.3721 6.8136 -0.5278 C 0 0 0 0 0 0 -9.9664 6.8011 -0.5100 C 0 0 0 0 0 0 -13.7854 8.0502 -0.6521 Cl 0 0 0 0 0 0 -7.0949 5.3309 -0.3635 S 0 0 0 0 0 0 -5.3483 4.8122 -0.2696 C 0 0 0 0 0 0 -5.1662 3.2956 -0.1483 C 0 0 0 0 0 0 -6.1485 2.5515 -0.1319 O 0 0 0 0 0 0 -3.7672 2.7813 -0.0546 C 0 0 0 0 0 0 -3.5521 1.3900 0.0660 C 0 0 0 0 0 0 -2.2476 0.8677 0.1583 C 0 0 0 0 0 0 -1.1281 1.7248 0.1393 C 0 0 0 0 0 0 -1.3374 3.1180 0.0068 C 0 0 0 0 0 0 -2.6425 3.6403 -0.0856 C 0 0 0 0 0 0 0.1564 1.1196 0.2217 N 0 0 0 0 0 0 1.3447 1.6752 0.5153 C 0 0 0 0 0 0 1.5210 2.8583 0.7914 O 0 0 0 0 0 0 2.5367 0.7280 0.5125 C 0 0 0 0 0 0 -10.5605 11.7971 -1.7909 H 0 0 0 0 0 0 -10.5817 11.9329 -0.0224 H 0 0 0 0 0 0 -9.2462 12.6058 -0.9477 H 0 0 0 0 0 0 -7.2361 11.3881 -0.8300 H 0 0 0 0 0 0 -11.8900 10.1302 -0.7893 H 0 0 0 0 0 0 -11.9219 5.8857 -0.4629 H 0 0 0 0 0 0 -9.5431 5.8191 -0.4292 H 0 0 0 0 0 0 -4.8837 5.2924 0.5916 H 0 0 0 0 0 0 -4.8292 5.1571 -1.1638 H 0 0 0 0 0 0 -4.3944 0.7118 0.0891 H 0 0 0 0 0 0 -2.1202 -0.2010 0.2508 H 0 0 0 0 0 0 -0.5098 3.8107 -0.0333 H 0 0 0 0 0 0 -2.7499 4.7107 -0.1819 H 0 0 0 0 0 0 0.1739 0.1230 0.0803 H 0 0 0 0 0 0 2.6505 0.2561 -0.4633 H 0 0 0 0 0 0 3.4545 1.2740 0.7336 H 0 0 0 0 0 0 2.4129 -0.0464 1.2693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01924549 > 41.2188 > 5.83095e-05 > 1 > ZINC01924549-1898 $$$$ ZINC01924642 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.3365 -6.2479 -0.7206 C 0 0 0 0 0 0 7.1748 -7.2419 -0.6800 C 0 0 0 0 0 0 5.9635 -6.5036 -0.6192 O 0 0 0 0 0 0 4.7634 -7.1841 -0.5811 C 0 0 0 0 0 0 4.6786 -8.6002 -0.5870 C 0 0 0 0 0 0 3.4294 -9.2445 -0.5427 C 0 0 0 0 0 0 2.2515 -8.4832 -0.4918 C 0 0 0 0 0 0 2.3222 -7.0797 -0.4858 C 0 0 0 0 0 0 3.5707 -6.4149 -0.5321 C 0 0 0 0 0 0 3.6550 -4.9371 -0.5179 C 0 0 0 0 0 0 2.6295 -4.0706 -0.3819 C 0 0 0 0 0 0 2.8704 -2.6369 -0.3943 C 0 0 0 0 0 0 3.9721 -2.1101 -0.5375 O 0 0 0 0 0 0 1.7266 -1.9561 -0.2065 N 0 0 0 0 0 0 1.5200 -0.5502 -0.1655 C 0 0 0 0 0 0 2.3759 0.3830 -0.7975 C 0 0 0 0 0 0 2.0922 1.7614 -0.7383 C 0 0 0 0 0 0 0.9577 2.2325 -0.0457 C 0 0 0 0 0 0 0.0884 1.2992 0.5628 C 0 0 0 0 0 0 0.3681 -0.0803 0.5007 C 0 0 0 0 0 0 0.6682 3.7039 -0.0041 C 0 0 0 0 0 0 0.9608 4.4543 -0.9265 O 0 0 0 0 0 0 0.1381 4.1619 1.1224 N 0 0 0 0 0 0 0.5594 -9.3497 -0.4305 Br 0 0 0 0 0 0 8.3395 -5.6157 0.1676 H 0 0 0 0 0 0 9.2943 -6.7659 -0.7681 H 0 0 0 0 0 0 8.2622 -5.5975 -1.5925 H 0 0 0 0 0 0 7.2741 -7.8859 0.1951 H 0 0 0 0 0 0 7.1967 -7.8675 -1.5737 H 0 0 0 0 0 0 5.5603 -9.2204 -0.6241 H 0 0 0 0 0 0 3.3729 -10.3230 -0.5473 H 0 0 0 0 0 0 1.3950 -6.5322 -0.4504 H 0 0 0 0 0 0 4.6491 -4.5247 -0.6345 H 0 0 0 0 0 0 1.6223 -4.4345 -0.2629 H 0 0 0 0 0 0 0.9149 -2.5194 -0.0201 H 0 0 0 0 0 0 3.2510 0.0635 -1.3444 H 0 0 0 0 0 0 2.7514 2.4640 -1.2295 H 0 0 0 0 0 0 -0.8066 1.6328 1.0667 H 0 0 0 0 0 0 -0.3122 -0.7738 0.9730 H 0 0 0 0 0 0 -0.0191 3.5341 1.8915 H 0 0 0 0 0 0 -0.0329 5.1515 1.1911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01924642 > -23.0069 > 8.68472e-05 > 1 > ZINC01924642-1899 $$$$ ZINC01926510 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.7796 13.8830 -0.1197 C 0 0 0 0 0 0 -1.2637 12.6224 0.2894 O 0 0 0 0 0 0 -1.8401 11.9891 1.3756 C 0 0 0 0 0 0 -3.0186 12.4763 1.9998 C 0 0 0 0 0 0 -3.5816 11.8118 3.1044 C 0 0 0 0 0 0 -2.9773 10.6493 3.6082 C 0 0 0 0 0 0 -1.8111 10.1524 3.0013 C 0 0 0 0 0 0 -1.2372 10.8015 1.8838 C 0 0 0 0 0 0 0.0187 10.2146 1.2948 C 0 0 0 0 0 0 0.8024 9.5580 1.9807 O 0 0 0 0 0 0 0.1562 10.3209 -0.0332 N 0 0 0 0 0 0 1.3420 9.9417 -0.7210 N 0 0 0 0 0 0 1.7033 8.6982 -1.1195 C 0 0 0 0 0 0 2.8395 8.5431 -2.3240 S 0 0 0 0 0 0 1.0585 7.7453 -0.3942 N 0 0 0 0 0 0 1.0060 6.4050 -0.5067 C 0 0 0 0 0 0 1.4188 5.7277 -1.4464 O 0 0 0 0 0 0 0.2455 5.7496 0.6086 C 0 0 0 0 0 0 0.3931 6.1927 1.9420 C 0 0 0 0 0 0 -0.3398 5.5867 2.9892 C 0 0 0 0 0 0 -1.2124 4.5182 2.6843 C 0 0 0 0 0 0 -1.3508 4.0419 1.3604 C 0 0 0 0 0 0 -0.6086 4.6636 0.3280 C 0 0 0 0 0 0 -2.2152 2.9866 1.1533 O 0 0 0 0 0 0 -2.3395 2.4625 -0.1602 C 0 0 0 0 0 0 -1.9403 3.9414 3.6922 O 0 0 0 0 0 0 -1.3084 2.8027 4.2509 C 0 0 0 0 0 0 -0.2534 5.9775 4.3097 O 0 0 0 0 0 0 0.7035 6.9657 4.6636 C 0 0 0 0 0 0 -2.8010 13.7944 -0.4923 H 0 0 0 0 0 0 -1.7512 14.6108 0.6926 H 0 0 0 0 0 0 -1.1681 14.2754 -0.9322 H 0 0 0 0 0 0 -3.5208 13.3657 1.6516 H 0 0 0 0 0 0 -4.4788 12.1967 3.5678 H 0 0 0 0 0 0 -3.4058 10.1376 4.4587 H 0 0 0 0 0 0 -1.3562 9.2560 3.3995 H 0 0 0 0 0 0 -0.4656 10.8877 -0.5954 H 0 0 0 0 0 0 1.8101 10.7462 -1.1168 H 0 0 0 0 0 0 0.5652 8.0995 0.4098 H 0 0 0 0 0 0 1.0802 6.9986 2.1506 H 0 0 0 0 0 0 -0.6852 4.3308 -0.6967 H 0 0 0 0 0 0 -3.0387 1.6265 -0.1482 H 0 0 0 0 0 0 -1.3850 2.0879 -0.5328 H 0 0 0 0 0 0 -2.7313 3.2092 -0.8521 H 0 0 0 0 0 0 -1.1704 2.0178 3.5062 H 0 0 0 0 0 0 -0.3355 3.0594 4.6727 H 0 0 0 0 0 0 -1.9261 2.3993 5.0529 H 0 0 0 0 0 0 0.6792 7.1181 5.7425 H 0 0 0 0 0 0 1.7152 6.6565 4.3979 H 0 0 0 0 0 0 0.4835 7.9239 4.1930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01926510 > 1.64075 > 6.04527e-05 > 1 > ZINC01926510-1900 $$$$ ZINC01927636 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7705 1.8867 0.5999 C 0 0 0 0 0 0 5.9396 2.6734 0.6147 C 0 0 0 0 0 0 7.0370 2.2935 1.4077 C 0 0 0 0 0 0 6.9655 1.1252 2.1867 C 0 0 0 0 0 0 5.7969 0.3386 2.1719 C 0 0 0 0 0 0 4.6878 0.7087 1.3799 C 0 0 0 0 0 0 3.4894 -0.1487 1.4029 C 0 0 0 0 0 0 2.3399 0.0596 0.7294 C 0 0 0 0 0 0 1.2386 -0.8806 0.8507 C 0 0 0 0 0 0 1.2584 -1.9031 1.5340 O 0 0 0 0 0 0 0.1756 -0.4782 0.1332 N 0 0 0 0 0 0 -1.0829 -1.1199 -0.0164 C 0 0 0 0 0 0 -2.1976 -0.3086 -0.3249 C 0 0 0 0 0 0 -3.4717 -0.8844 -0.4998 C 0 0 0 0 0 0 -3.6295 -2.2779 -0.3794 C 0 0 0 0 0 0 -2.5247 -3.1008 -0.0948 C 0 0 0 0 0 0 -1.2518 -2.5238 0.0833 C 0 0 0 0 0 0 -5.2524 -3.0118 -0.5608 S 0 0 0 0 0 0 -6.1861 -1.9998 -1.0758 O 0 0 0 0 0 0 -5.0947 -4.3132 -1.2233 O 0 0 0 0 0 0 -5.6930 -3.3440 1.0652 N 0 0 2 0 0 0 -5.9566 -2.2518 2.0031 C 0 0 0 0 0 0 -4.7743 -2.0807 2.9777 C 0 0 0 0 0 0 -5.0646 -0.9825 4.0128 C 0 0 0 0 0 0 -6.3728 -1.2605 4.7713 C 0 0 0 0 0 0 -7.5520 -1.4338 3.8000 C 0 0 0 0 0 0 -7.2657 -2.5309 2.7622 C 0 0 0 0 0 0 8.1584 3.0506 1.4207 F 0 0 0 0 0 0 3.9489 2.2073 -0.0204 H 0 0 0 0 0 0 5.9995 3.5712 0.0178 H 0 0 0 0 0 0 7.8094 0.8353 2.7948 H 0 0 0 0 0 0 5.7587 -0.5561 2.7767 H 0 0 0 0 0 0 3.5630 -1.0287 2.0295 H 0 0 0 0 0 0 2.2330 0.9253 0.0961 H 0 0 0 0 0 0 0.2637 0.4237 -0.3046 H 0 0 0 0 0 0 -2.0908 0.7625 -0.4184 H 0 0 0 0 0 0 -4.3302 -0.2670 -0.7222 H 0 0 0 0 0 0 -2.6599 -4.1699 -0.0187 H 0 0 0 0 0 0 -0.4152 -3.1761 0.2892 H 0 0 0 0 0 0 -5.1682 -4.1285 1.4451 H 0 0 0 0 0 0 -6.0857 -1.3273 1.4364 H 0 0 0 0 0 0 -4.5791 -3.0195 3.4981 H 0 0 0 0 0 0 -3.8611 -1.8317 2.4365 H 0 0 0 0 0 0 -5.1309 -0.0161 3.5110 H 0 0 0 0 0 0 -4.2351 -0.9071 4.7170 H 0 0 0 0 0 0 -6.5805 -0.4465 5.4671 H 0 0 0 0 0 0 -6.2618 -2.1611 5.3771 H 0 0 0 0 0 0 -7.7472 -0.4906 3.2877 H 0 0 0 0 0 0 -8.4596 -1.6755 4.3542 H 0 0 0 0 0 0 -8.0969 -2.5969 2.0581 H 0 0 0 0 0 0 -7.2097 -3.4982 3.2635 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01927636 > -9.14096 > 0.000124231 > 1 > 21_S_18_22_40 > 21_S_18_22_40 > ZINC01927636-1901 $$$$ ZINC01933360 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.0528 1.6075 5.9416 C 0 0 0 0 0 0 -3.8151 1.7476 4.4521 C 0 0 0 0 0 0 -3.8106 3.0266 3.8550 C 0 0 0 0 0 0 -3.5956 3.1576 2.4686 C 0 0 0 0 0 0 -3.3911 2.0069 1.6829 C 0 0 0 0 0 0 -3.3922 0.7273 2.2724 C 0 0 0 0 0 0 -3.6078 0.5987 3.6589 C 0 0 0 0 0 0 -3.0682 2.1797 -0.0684 S 0 0 0 0 0 0 -3.7808 3.3767 -0.5486 O 0 0 0 0 0 0 -3.2972 0.8744 -0.7101 O 0 0 0 0 0 0 -1.3293 2.5088 -0.0987 C 0 0 0 0 0 0 -0.2653 1.5693 -0.1101 C 0 0 0 0 0 0 -0.2663 0.0995 -0.1566 C 0 0 0 0 0 0 0.8700 -0.5317 -0.1392 N 0 0 0 0 0 0 2.0769 0.1739 -0.0820 N 0 0 0 0 0 0 2.9103 -0.3948 -0.0711 H 0 0 0 0 0 0 2.2230 1.5180 -0.0232 C 0 0 0 0 0 0 3.3079 2.0819 0.0741 O 0 0 0 0 0 0 0.9260 2.2212 -0.0535 C 0 0 0 0 0 0 0.6847 3.5910 -0.0210 N 0 0 0 0 0 0 -0.7039 3.7372 -0.0358 C 0 0 0 0 0 0 -1.3422 4.9752 0.0034 N 0 0 0 0 0 0 1.6766 4.6610 0.0078 C 0 0 0 0 0 0 2.2210 4.9555 -1.3831 C 0 0 0 0 0 0 3.5937 4.7783 -1.6612 C 0 0 0 0 0 0 4.0986 5.0508 -2.9480 C 0 0 0 0 0 0 3.2357 5.5035 -3.9631 C 0 0 0 0 0 0 1.8665 5.6827 -3.6921 C 0 0 0 0 0 0 1.3596 5.4104 -2.4060 C 0 0 0 0 0 0 3.7216 5.7653 -5.1988 F 0 0 0 0 0 0 -5.1190 1.5023 6.1440 H 0 0 0 0 0 0 -3.5401 0.7307 6.3384 H 0 0 0 0 0 0 -3.6862 2.4822 6.4797 H 0 0 0 0 0 0 -3.9732 3.9106 4.4552 H 0 0 0 0 0 0 -3.5873 4.1325 2.0026 H 0 0 0 0 0 0 -3.2363 -0.1483 1.6587 H 0 0 0 0 0 0 -3.6167 -0.3842 4.1085 H 0 0 0 0 0 0 -1.2050 -0.4532 -0.2061 H 0 0 0 0 0 0 -0.8972 5.8805 -0.0314 H 0 0 0 0 0 0 -2.3426 5.0073 -0.1892 H 0 0 0 0 0 0 1.2225 5.5656 0.4116 H 0 0 0 0 0 0 2.4773 4.3975 0.6988 H 0 0 0 0 0 0 4.2645 4.4209 -0.8925 H 0 0 0 0 0 0 5.1478 4.9100 -3.1614 H 0 0 0 0 0 0 1.2075 6.0266 -4.4755 H 0 0 0 0 0 0 0.3052 5.5442 -2.2124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933360 > 56.2442 > 0.000111626 > 1 > ZINC01933360-1902 $$$$ ZINC01933360 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2405 1.6952 5.8837 C 0 0 0 0 0 0 -3.8898 1.6223 4.4117 C 0 0 0 0 0 0 -4.2226 2.6913 3.5521 C 0 0 0 0 0 0 -3.8997 2.6217 2.1821 C 0 0 0 0 0 0 -3.2515 1.4785 1.6762 C 0 0 0 0 0 0 -2.9138 0.4090 2.5285 C 0 0 0 0 0 0 -3.2371 0.4811 3.8981 C 0 0 0 0 0 0 -2.7941 1.4193 -0.0527 S 0 0 0 0 0 0 -3.7640 2.2133 -0.8242 O 0 0 0 0 0 0 -2.4923 0.0287 -0.4238 O 0 0 0 0 0 0 -1.2726 2.3036 -0.0903 C 0 0 0 0 0 0 -0.0403 1.6708 0.2609 C 0 0 0 0 0 0 0.3752 0.3722 0.6472 C 0 0 0 0 0 0 1.6742 0.1177 0.9329 N 0 0 0 0 0 0 2.6186 1.0582 0.8428 N 0 0 0 0 0 0 3.1783 3.7941 -0.3842 H 0 0 0 0 0 0 2.3072 2.3131 0.4676 C 0 0 0 0 0 0 3.3157 3.2201 0.3555 O 0 0 0 0 0 0 0.9730 2.6664 0.1813 C 0 0 0 0 0 0 0.3514 3.8664 -0.1799 N 0 0 0 0 0 0 -1.0120 3.6201 -0.3458 C 0 0 0 0 0 0 -1.8705 4.6428 -0.7181 N 0 0 0 0 0 0 1.0197 5.1566 -0.3284 C 0 0 0 0 0 0 1.9143 5.2052 -1.5583 C 0 0 0 0 0 0 1.4688 4.6886 -2.7956 C 0 0 0 0 0 0 2.3070 4.7361 -3.9268 C 0 0 0 0 0 0 3.5905 5.3045 -3.8310 C 0 0 0 0 0 0 4.0359 5.8276 -2.6029 C 0 0 0 0 0 0 3.1998 5.7824 -1.4698 C 0 0 0 0 0 0 4.3939 5.3514 -4.9184 F 0 0 0 0 0 0 -5.2247 1.2596 6.0582 H 0 0 0 0 0 0 -3.5127 1.1498 6.4855 H 0 0 0 0 0 0 -4.2558 2.7284 6.2321 H 0 0 0 0 0 0 -4.7261 3.5663 3.9385 H 0 0 0 0 0 0 -4.1465 3.4355 1.5155 H 0 0 0 0 0 0 -2.4161 -0.4627 2.1286 H 0 0 0 0 0 0 -2.9835 -0.3430 4.5504 H 0 0 0 0 0 0 -0.3151 -0.4526 0.7393 H 0 0 0 0 0 0 -1.5965 5.5745 -0.9918 H 0 0 0 0 0 0 -2.8268 4.4082 -0.9690 H 0 0 0 0 0 0 0.2906 5.9640 -0.3887 H 0 0 0 0 0 0 1.5999 5.3464 0.5761 H 0 0 0 0 0 0 0.4835 4.2536 -2.8879 H 0 0 0 0 0 0 1.9689 4.3390 -4.8729 H 0 0 0 0 0 0 5.0210 6.2663 -2.5372 H 0 0 0 0 0 0 3.5556 6.1962 -0.5360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933360 > -9.6121 > 8.2365e-05 > 1 > ZINC01933360-1903 $$$$ ZINC01933361 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2161 1.6840 5.8976 C 0 0 0 0 0 0 -3.8729 1.6142 4.4237 C 0 0 0 0 0 0 -4.2114 2.6843 3.5677 C 0 0 0 0 0 0 -3.8955 2.6175 2.1960 C 0 0 0 0 0 0 -3.2485 1.4760 1.6847 C 0 0 0 0 0 0 -2.9051 0.4055 2.5334 C 0 0 0 0 0 0 -3.2214 0.4747 3.9047 C 0 0 0 0 0 0 -2.7999 1.4205 -0.0466 S 0 0 0 0 0 0 -3.7748 2.2146 -0.8117 O 0 0 0 0 0 0 -2.4981 0.0310 -0.4217 O 0 0 0 0 0 0 -1.2798 2.3069 -0.0905 C 0 0 0 0 0 0 -0.0449 1.6751 0.2533 C 0 0 0 0 0 0 0.3742 0.3765 0.6353 C 0 0 0 0 0 0 1.6750 0.1231 0.9138 N 0 0 0 0 0 0 2.6177 1.0649 0.8205 N 0 0 0 0 0 0 3.1664 3.8055 -0.4028 H 0 0 0 0 0 0 2.3028 2.3201 0.4492 C 0 0 0 0 0 0 3.3097 3.2285 0.3336 O 0 0 0 0 0 0 0.9667 2.6722 0.1702 C 0 0 0 0 0 0 0.3416 3.8719 -0.1859 N 0 0 0 0 0 0 -1.0222 3.6241 -0.3452 C 0 0 0 0 0 0 -1.8841 4.6463 -0.7113 N 0 0 0 0 0 0 1.0075 5.1633 -0.3360 C 0 0 0 0 0 0 1.9001 5.2128 -1.5674 C 0 0 0 0 0 0 1.4546 4.6924 -2.8029 C 0 0 0 0 0 0 2.2913 4.7391 -3.9350 C 0 0 0 0 0 0 3.5740 5.3110 -3.8418 C 0 0 0 0 0 0 4.0190 5.8385 -2.6149 C 0 0 0 0 0 0 3.1839 5.7938 -1.4814 C 0 0 0 0 0 0 4.5965 5.3697 -5.2286 Cl 0 0 0 0 0 0 -5.1988 1.2468 6.0764 H 0 0 0 0 0 0 -3.4844 1.1386 6.4947 H 0 0 0 0 0 0 -4.2310 2.7166 6.2479 H 0 0 0 0 0 0 -4.7141 3.5579 3.9583 H 0 0 0 0 0 0 -4.1467 3.4322 1.5321 H 0 0 0 0 0 0 -2.4083 -0.4649 2.1294 H 0 0 0 0 0 0 -2.9634 -0.3502 4.5542 H 0 0 0 0 0 0 -0.3145 -0.4494 0.7295 H 0 0 0 0 0 0 -1.6128 5.5787 -0.9851 H 0 0 0 0 0 0 -2.8413 4.4107 -0.9577 H 0 0 0 0 0 0 0.2771 5.9695 -0.3956 H 0 0 0 0 0 0 1.5890 5.3542 0.5674 H 0 0 0 0 0 0 0.4703 4.2545 -2.8929 H 0 0 0 0 0 0 1.9505 4.3379 -4.8787 H 0 0 0 0 0 0 5.0028 6.2806 -2.5480 H 0 0 0 0 0 0 3.5392 6.2104 -0.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933361 > -9.45316 > 0.000110612 > 1 > ZINC01933361-1904 $$$$ ZINC01933361 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2161 1.6840 5.8976 C 0 0 0 0 0 0 -3.8729 1.6142 4.4237 C 0 0 0 0 0 0 -4.2114 2.6843 3.5677 C 0 0 0 0 0 0 -3.8955 2.6175 2.1960 C 0 0 0 0 0 0 -3.2485 1.4760 1.6847 C 0 0 0 0 0 0 -2.9051 0.4055 2.5334 C 0 0 0 0 0 0 -3.2214 0.4747 3.9047 C 0 0 0 0 0 0 -2.7999 1.4205 -0.0466 S 0 0 0 0 0 0 -3.7748 2.2146 -0.8117 O 0 0 0 0 0 0 -2.4981 0.0310 -0.4217 O 0 0 0 0 0 0 -1.2798 2.3069 -0.0905 C 0 0 0 0 0 0 -0.0449 1.6751 0.2533 C 0 0 0 0 0 0 0.3742 0.3765 0.6353 C 0 0 0 0 0 0 1.6750 0.1231 0.9138 N 0 0 0 0 0 0 2.6177 1.0649 0.8205 N 0 0 0 0 0 0 3.1664 3.8055 -0.4028 H 0 0 0 0 0 0 2.3028 2.3201 0.4492 C 0 0 0 0 0 0 3.3097 3.2285 0.3336 O 0 0 0 0 0 0 0.9667 2.6722 0.1702 C 0 0 0 0 0 0 0.3416 3.8719 -0.1859 N 0 0 0 0 0 0 -1.0222 3.6241 -0.3452 C 0 0 0 0 0 0 -1.8841 4.6463 -0.7113 N 0 0 0 0 0 0 1.0075 5.1633 -0.3360 C 0 0 0 0 0 0 1.9001 5.2128 -1.5674 C 0 0 0 0 0 0 1.4546 4.6924 -2.8029 C 0 0 0 0 0 0 2.2913 4.7391 -3.9350 C 0 0 0 0 0 0 3.5740 5.3110 -3.8418 C 0 0 0 0 0 0 4.0190 5.8385 -2.6149 C 0 0 0 0 0 0 3.1839 5.7938 -1.4814 C 0 0 0 0 0 0 4.5965 5.3697 -5.2286 Cl 0 0 0 0 0 0 -5.1988 1.2468 6.0764 H 0 0 0 0 0 0 -3.4844 1.1386 6.4947 H 0 0 0 0 0 0 -4.2310 2.7166 6.2479 H 0 0 0 0 0 0 -4.7141 3.5579 3.9583 H 0 0 0 0 0 0 -4.1467 3.4322 1.5321 H 0 0 0 0 0 0 -2.4083 -0.4649 2.1294 H 0 0 0 0 0 0 -2.9634 -0.3502 4.5542 H 0 0 0 0 0 0 -0.3145 -0.4494 0.7295 H 0 0 0 0 0 0 -1.6128 5.5787 -0.9851 H 0 0 0 0 0 0 -2.8413 4.4107 -0.9577 H 0 0 0 0 0 0 0.2771 5.9695 -0.3956 H 0 0 0 0 0 0 1.5890 5.3542 0.5674 H 0 0 0 0 0 0 0.4703 4.2545 -2.8929 H 0 0 0 0 0 0 1.9505 4.3379 -4.8787 H 0 0 0 0 0 0 5.0028 6.2806 -2.5480 H 0 0 0 0 0 0 3.5392 6.2104 -0.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933361 > -9.45316 > 0.000110612 > 1 > ZINC01933361-1905 $$$$ ZINC01933375 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7313 -0.1467 -1.7169 C 0 0 0 0 0 0 0.0822 -0.3851 -0.4319 C 0 0 1 0 0 0 0.9706 -0.8965 -0.7950 H 0 0 0 0 0 0 0.5211 0.9249 0.2158 C 0 0 0 0 0 0 -0.4259 1.7903 0.8083 C 0 0 0 0 0 0 -0.0132 2.9964 1.4070 C 0 0 0 0 0 0 1.3501 3.3470 1.4173 C 0 0 0 0 0 0 2.2998 2.4902 0.8292 C 0 0 0 0 0 0 1.8864 1.2844 0.2302 C 0 0 0 0 0 0 -0.5541 -1.2707 0.5607 N 0 0 0 0 0 0 0.1201 -2.1230 1.4405 C 0 0 0 0 0 0 -0.7850 -2.7209 2.2608 C 0 0 0 0 0 0 -0.3090 -3.6483 3.2986 C 0 0 0 0 0 0 0.9663 -3.8662 3.4119 N 0 0 0 0 0 0 1.8725 -3.2359 2.5561 N 0 0 0 0 0 0 2.8430 -3.4667 2.7081 H 0 0 0 0 0 0 1.5750 -2.3770 1.5541 C 0 0 0 0 0 0 2.4267 -1.8808 0.8251 O 0 0 0 0 0 0 -2.0904 -2.2677 1.9488 C 0 0 0 0 0 0 -1.9116 -1.3806 0.9085 C 0 0 0 0 0 0 -2.9453 -0.6770 0.2951 N 0 0 0 0 0 0 -3.6050 -2.6559 2.7808 S 0 0 0 0 0 0 -4.7258 -2.4317 1.8512 O 0 0 0 0 0 0 -3.4463 -3.9594 3.4463 O 0 0 0 0 0 0 -3.6753 -1.3901 4.0448 C 0 0 0 0 0 0 -3.1943 -1.6652 5.3411 C 0 0 0 0 0 0 -3.2179 -0.6530 6.3223 C 0 0 0 0 0 0 -3.7153 0.6270 6.0038 C 0 0 0 0 0 0 -4.1909 0.8986 4.7049 C 0 0 0 0 0 0 -4.1700 -0.1109 3.7211 C 0 0 0 0 0 0 -3.7389 1.8638 7.2042 Cl 0 0 0 0 0 0 -1.1027 -1.0851 -2.1292 H 0 0 0 0 0 0 -1.5744 0.5232 -1.5602 H 0 0 0 0 0 0 -0.1041 0.3199 -2.4769 H 0 0 0 0 0 0 -1.4741 1.5306 0.8103 H 0 0 0 0 0 0 -0.7427 3.6523 1.8595 H 0 0 0 0 0 0 1.6678 4.2716 1.8774 H 0 0 0 0 0 0 3.3471 2.7555 0.8394 H 0 0 0 0 0 0 2.6264 0.6307 -0.2102 H 0 0 0 0 0 0 -1.0134 -4.1461 3.9653 H 0 0 0 0 0 0 -2.8356 -0.1415 -0.5536 H 0 0 0 0 0 0 -3.9028 -0.9845 0.4607 H 0 0 0 0 0 0 -2.8169 -2.6495 5.5785 H 0 0 0 0 0 0 -2.8558 -0.8560 7.3198 H 0 0 0 0 0 0 -4.5702 1.8813 4.4651 H 0 0 0 0 0 0 -4.5285 0.0882 2.7213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01933375 > 2_S_10_4_1_3 > 61.3829 > 8.99585e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC01933375-1906 $$$$ ZINC01933375 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7424 -0.1690 -1.7655 C 0 0 0 0 0 0 0.0407 -0.4207 -0.4641 C 0 0 1 0 0 0 0.8775 -1.0410 -0.7877 H 0 0 0 0 0 0 0.6214 0.8716 0.0961 C 0 0 0 0 0 0 -0.1272 1.6799 0.9805 C 0 0 0 0 0 0 0.4287 2.8628 1.5043 C 0 0 0 0 0 0 1.7329 3.2492 1.1420 C 0 0 0 0 0 0 2.4783 2.4563 0.2492 C 0 0 0 0 0 0 1.9228 1.2739 -0.2760 C 0 0 0 0 0 0 -0.6406 -1.2040 0.5839 N 0 0 0 0 0 0 0.0466 -1.9427 1.5601 C 0 0 0 0 0 0 -0.9248 -2.5998 2.3665 C 0 0 0 0 0 0 -0.4370 -3.4417 3.3968 C 0 0 0 0 0 0 0.8923 -3.5792 3.6071 N 0 0 0 0 0 0 1.7960 -2.9356 2.8651 N 0 0 0 0 0 0 2.1431 -0.5515 1.0331 H 0 0 0 0 0 0 1.4149 -2.1259 1.8593 C 0 0 0 0 0 0 2.3891 -1.4530 1.1878 O 0 0 0 0 0 0 -2.2052 -2.1789 1.9002 C 0 0 0 0 0 0 -2.0123 -1.3173 0.8583 C 0 0 0 0 0 0 -2.9627 -0.6135 0.1386 N 0 0 0 0 0 0 -3.6832 -2.6748 2.7190 S 0 0 0 0 0 0 -4.7936 -2.4259 1.7860 O 0 0 0 0 0 0 -3.4472 -4.0166 3.2717 O 0 0 0 0 0 0 -3.8024 -1.5030 4.0674 C 0 0 0 0 0 0 -3.2969 -1.8404 5.3392 C 0 0 0 0 0 0 -3.3570 -0.8966 6.3852 C 0 0 0 0 0 0 -3.9150 0.3775 6.1548 C 0 0 0 0 0 0 -4.4136 0.7119 4.8793 C 0 0 0 0 0 0 -4.3551 -0.2287 3.8305 C 0 0 0 0 0 0 -3.9842 1.5308 7.4336 Cl 0 0 0 0 0 0 -1.2129 -1.0811 -2.1344 H 0 0 0 0 0 0 -1.5036 0.6012 -1.6482 H 0 0 0 0 0 0 -0.0694 0.1853 -2.5473 H 0 0 0 0 0 0 -1.1322 1.4000 1.2620 H 0 0 0 0 0 0 -0.1462 3.4767 2.1831 H 0 0 0 0 0 0 2.1592 4.1576 1.5436 H 0 0 0 0 0 0 3.4765 2.7582 -0.0353 H 0 0 0 0 0 0 2.5049 0.6793 -0.9671 H 0 0 0 0 0 0 -1.0916 -3.9856 4.0607 H 0 0 0 0 0 0 -2.7505 -0.0854 -0.6949 H 0 0 0 0 0 0 -3.9415 -0.8703 0.2273 H 0 0 0 0 0 0 -2.8724 -2.8197 5.5089 H 0 0 0 0 0 0 -2.9760 -1.1476 7.3648 H 0 0 0 0 0 0 -4.8397 1.6900 4.7084 H 0 0 0 0 0 0 -4.7312 0.0174 2.8477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01933375 > 2_S_10_4_1_3 > -1.20012 > 0.000101202 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC01933375-1907 $$$$ ZINC01933388 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.0542 5.5479 -5.2986 C 0 0 0 0 0 0 3.3766 5.3833 -3.9538 C 0 0 0 0 0 0 1.9792 5.2158 -3.8814 C 0 0 0 0 0 0 1.3501 5.0552 -2.6325 C 0 0 0 0 0 0 2.1155 5.0521 -1.4459 C 0 0 0 0 0 0 3.5126 5.2340 -1.5209 C 0 0 0 0 0 0 4.1413 5.3936 -2.7702 C 0 0 0 0 0 0 1.4525 4.8524 -0.0921 C 0 0 0 0 0 0 0.4354 3.8040 -0.1219 N 0 0 0 0 0 0 0.6821 2.4379 -0.2980 C 0 0 0 0 0 0 -0.5701 1.7673 -0.2111 C 0 0 0 0 0 0 -0.5443 0.3559 -0.3349 C 0 0 0 0 0 0 0.6255 -0.3025 -0.5104 N 0 0 0 0 0 0 1.7937 0.3387 -0.6002 N 0 0 0 0 0 0 3.0035 3.0835 -1.1450 H 0 0 0 0 0 0 1.8528 1.6811 -0.5110 C 0 0 0 0 0 0 3.0676 2.2797 -0.6458 O 0 0 0 0 0 0 -1.5663 2.7712 -0.0037 C 0 0 0 0 0 0 -0.9379 3.9833 0.0457 C 0 0 0 0 0 0 -1.4644 5.2523 0.2299 N 0 0 0 0 0 0 -3.2605 2.3470 0.2157 S 0 0 0 0 0 0 -4.0404 3.5718 -0.0226 O 0 0 0 0 0 0 -3.5083 1.1289 -0.5696 O 0 0 0 0 0 0 -3.3545 1.9439 1.9577 C 0 0 0 0 0 0 -3.2326 0.6036 2.3767 C 0 0 0 0 0 0 -3.2712 0.2979 3.7528 C 0 0 0 0 0 0 -3.4257 1.3298 4.7008 C 0 0 0 0 0 0 -3.5408 2.6693 4.2767 C 0 0 0 0 0 0 -3.5022 2.9795 2.9017 C 0 0 0 0 0 0 -3.4706 0.9540 6.3822 Cl 0 0 0 0 0 0 4.9502 6.1632 -5.2113 H 0 0 0 0 0 0 4.3432 4.5745 -5.6955 H 0 0 0 0 0 0 3.3871 6.0270 -6.0158 H 0 0 0 0 0 0 1.3841 5.2085 -4.7838 H 0 0 0 0 0 0 0.2771 4.9300 -2.5954 H 0 0 0 0 0 0 4.1147 5.2461 -0.6226 H 0 0 0 0 0 0 5.2135 5.5235 -2.8163 H 0 0 0 0 0 0 1.0250 5.7998 0.2339 H 0 0 0 0 0 0 2.1957 4.5828 0.6600 H 0 0 0 0 0 0 -1.4383 -0.2467 -0.2815 H 0 0 0 0 0 0 -0.9484 6.1134 0.1254 H 0 0 0 0 0 0 -2.4718 5.3737 0.1827 H 0 0 0 0 0 0 -3.1179 -0.1825 1.6441 H 0 0 0 0 0 0 -3.1834 -0.7273 4.0834 H 0 0 0 0 0 0 -3.6585 3.4561 5.0078 H 0 0 0 0 0 0 -3.5875 4.0029 2.5651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933388 > -12.0136 > 8.11302e-05 > 1 > ZINC01933388-1908 $$$$ ZINC01933388 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.0542 5.5479 -5.2986 C 0 0 0 0 0 0 3.3766 5.3833 -3.9538 C 0 0 0 0 0 0 1.9792 5.2158 -3.8814 C 0 0 0 0 0 0 1.3501 5.0552 -2.6325 C 0 0 0 0 0 0 2.1155 5.0521 -1.4459 C 0 0 0 0 0 0 3.5126 5.2340 -1.5209 C 0 0 0 0 0 0 4.1413 5.3936 -2.7702 C 0 0 0 0 0 0 1.4525 4.8524 -0.0921 C 0 0 0 0 0 0 0.4354 3.8040 -0.1219 N 0 0 0 0 0 0 0.6821 2.4379 -0.2980 C 0 0 0 0 0 0 -0.5701 1.7673 -0.2111 C 0 0 0 0 0 0 -0.5443 0.3559 -0.3349 C 0 0 0 0 0 0 0.6255 -0.3025 -0.5104 N 0 0 0 0 0 0 1.7937 0.3387 -0.6002 N 0 0 0 0 0 0 3.0035 3.0835 -1.1450 H 0 0 0 0 0 0 1.8528 1.6811 -0.5110 C 0 0 0 0 0 0 3.0676 2.2797 -0.6458 O 0 0 0 0 0 0 -1.5663 2.7712 -0.0037 C 0 0 0 0 0 0 -0.9379 3.9833 0.0457 C 0 0 0 0 0 0 -1.4644 5.2523 0.2299 N 0 0 0 0 0 0 -3.2605 2.3470 0.2157 S 0 0 0 0 0 0 -4.0404 3.5718 -0.0226 O 0 0 0 0 0 0 -3.5083 1.1289 -0.5696 O 0 0 0 0 0 0 -3.3545 1.9439 1.9577 C 0 0 0 0 0 0 -3.2326 0.6036 2.3767 C 0 0 0 0 0 0 -3.2712 0.2979 3.7528 C 0 0 0 0 0 0 -3.4257 1.3298 4.7008 C 0 0 0 0 0 0 -3.5408 2.6693 4.2767 C 0 0 0 0 0 0 -3.5022 2.9795 2.9017 C 0 0 0 0 0 0 -3.4706 0.9540 6.3822 Cl 0 0 0 0 0 0 4.9502 6.1632 -5.2113 H 0 0 0 0 0 0 4.3432 4.5745 -5.6955 H 0 0 0 0 0 0 3.3871 6.0270 -6.0158 H 0 0 0 0 0 0 1.3841 5.2085 -4.7838 H 0 0 0 0 0 0 0.2771 4.9300 -2.5954 H 0 0 0 0 0 0 4.1147 5.2461 -0.6226 H 0 0 0 0 0 0 5.2135 5.5235 -2.8163 H 0 0 0 0 0 0 1.0250 5.7998 0.2339 H 0 0 0 0 0 0 2.1957 4.5828 0.6600 H 0 0 0 0 0 0 -1.4383 -0.2467 -0.2815 H 0 0 0 0 0 0 -0.9484 6.1134 0.1254 H 0 0 0 0 0 0 -2.4718 5.3737 0.1827 H 0 0 0 0 0 0 -3.1179 -0.1825 1.6441 H 0 0 0 0 0 0 -3.1834 -0.7273 4.0834 H 0 0 0 0 0 0 -3.6585 3.4561 5.0078 H 0 0 0 0 0 0 -3.5875 4.0029 2.5651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01933388 > -12.0136 > 8.11302e-05 > 1 > ZINC01933388-1909 $$$$ ZINC01933392 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0745 1.1865 -0.3383 C 0 0 0 0 0 0 -0.6678 0.1611 0.4448 O 0 0 0 0 0 0 -1.9246 0.3828 0.9621 C 0 0 0 0 0 0 -2.6560 1.5850 0.7979 C 0 0 0 0 0 0 -3.9388 1.7221 1.3625 C 0 0 0 0 0 0 -4.5150 0.6609 2.0927 C 0 0 0 0 0 0 -3.7843 -0.5317 2.2687 C 0 0 0 0 0 0 -2.5023 -0.6662 1.7035 C 0 0 0 0 0 0 -5.9064 0.7913 2.6929 C 0 0 0 0 0 0 -6.8485 1.4238 1.7729 N 0 0 0 0 0 0 -7.3424 0.8506 0.5962 C 0 0 0 0 0 0 -8.2631 1.7755 0.0288 C 0 0 0 0 0 0 -8.9072 1.3761 -1.1685 C 0 0 0 0 0 0 -8.6558 0.1651 -1.7190 N 0 0 0 0 0 0 -7.7821 -0.6908 -1.1821 N 0 0 0 0 0 0 -5.4375 -0.8443 0.7595 H 0 0 0 0 0 0 -7.1154 -0.3794 -0.0544 C 0 0 0 0 0 0 -6.2116 -1.2766 0.4257 O 0 0 0 0 0 0 -8.2844 2.9196 0.8854 C 0 0 0 0 0 0 -7.4281 2.6837 1.9236 C 0 0 0 0 0 0 -7.1027 3.4821 3.0090 N 0 0 0 0 0 0 -9.3491 4.2837 0.5626 S 0 0 0 0 0 0 -8.8350 5.4188 1.3451 O 0 0 0 0 0 0 -9.5007 4.3791 -0.8967 O 0 0 0 0 0 0 -10.9060 3.7607 1.2757 C 0 0 0 0 0 0 -11.8786 3.1424 0.4641 C 0 0 0 0 0 0 -13.0875 2.7005 1.0398 C 0 0 0 0 0 0 -13.3162 2.8731 2.4202 C 0 0 0 0 0 0 -12.3377 3.4866 3.2286 C 0 0 0 0 0 0 -11.1272 3.9296 2.6570 C 0 0 0 0 0 0 -14.7937 2.3304 3.1222 Cl 0 0 0 0 0 0 -0.6772 1.4160 -1.2181 H 0 0 0 0 0 0 0.9028 0.8527 -0.6870 H 0 0 0 0 0 0 0.0770 2.0960 0.2446 H 0 0 0 0 0 0 -2.2534 2.4189 0.2434 H 0 0 0 0 0 0 -4.4760 2.6502 1.2271 H 0 0 0 0 0 0 -4.1986 -1.3543 2.8356 H 0 0 0 0 0 0 -1.9498 -1.5851 1.8385 H 0 0 0 0 0 0 -6.3001 -0.1902 2.9619 H 0 0 0 0 0 0 -5.8385 1.3521 3.6244 H 0 0 0 0 0 0 -9.6235 2.0028 -1.6779 H 0 0 0 0 0 0 -6.3723 3.2871 3.6777 H 0 0 0 0 0 0 -7.4110 4.4500 3.0142 H 0 0 0 0 0 0 -11.6979 3.0167 -0.5940 H 0 0 0 0 0 0 -13.8411 2.2297 0.4247 H 0 0 0 0 0 0 -12.5184 3.6159 4.2860 H 0 0 0 0 0 0 -10.3692 4.3996 3.2673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01933392 > -9.19566 > 0.000136658 > 1 > ZINC01933392-1910 $$$$ ZINC01933392 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0745 1.1865 -0.3383 C 0 0 0 0 0 0 -0.6678 0.1611 0.4448 O 0 0 0 0 0 0 -1.9246 0.3828 0.9621 C 0 0 0 0 0 0 -2.6560 1.5850 0.7979 C 0 0 0 0 0 0 -3.9388 1.7221 1.3625 C 0 0 0 0 0 0 -4.5150 0.6609 2.0927 C 0 0 0 0 0 0 -3.7843 -0.5317 2.2687 C 0 0 0 0 0 0 -2.5023 -0.6662 1.7035 C 0 0 0 0 0 0 -5.9064 0.7913 2.6929 C 0 0 0 0 0 0 -6.8485 1.4238 1.7729 N 0 0 0 0 0 0 -7.3424 0.8506 0.5962 C 0 0 0 0 0 0 -8.2631 1.7755 0.0288 C 0 0 0 0 0 0 -8.9072 1.3761 -1.1685 C 0 0 0 0 0 0 -8.6558 0.1651 -1.7190 N 0 0 0 0 0 0 -7.7821 -0.6908 -1.1821 N 0 0 0 0 0 0 -5.4375 -0.8443 0.7595 H 0 0 0 0 0 0 -7.1154 -0.3794 -0.0544 C 0 0 0 0 0 0 -6.2116 -1.2766 0.4257 O 0 0 0 0 0 0 -8.2844 2.9196 0.8854 C 0 0 0 0 0 0 -7.4281 2.6837 1.9236 C 0 0 0 0 0 0 -7.1027 3.4821 3.0090 N 0 0 0 0 0 0 -9.3491 4.2837 0.5626 S 0 0 0 0 0 0 -8.8350 5.4188 1.3451 O 0 0 0 0 0 0 -9.5007 4.3791 -0.8967 O 0 0 0 0 0 0 -10.9060 3.7607 1.2757 C 0 0 0 0 0 0 -11.8786 3.1424 0.4641 C 0 0 0 0 0 0 -13.0875 2.7005 1.0398 C 0 0 0 0 0 0 -13.3162 2.8731 2.4202 C 0 0 0 0 0 0 -12.3377 3.4866 3.2286 C 0 0 0 0 0 0 -11.1272 3.9296 2.6570 C 0 0 0 0 0 0 -14.7937 2.3304 3.1222 Cl 0 0 0 0 0 0 -0.6772 1.4160 -1.2181 H 0 0 0 0 0 0 0.9028 0.8527 -0.6870 H 0 0 0 0 0 0 0.0770 2.0960 0.2446 H 0 0 0 0 0 0 -2.2534 2.4189 0.2434 H 0 0 0 0 0 0 -4.4760 2.6502 1.2271 H 0 0 0 0 0 0 -4.1986 -1.3543 2.8356 H 0 0 0 0 0 0 -1.9498 -1.5851 1.8385 H 0 0 0 0 0 0 -6.3001 -0.1902 2.9619 H 0 0 0 0 0 0 -5.8385 1.3521 3.6244 H 0 0 0 0 0 0 -9.6235 2.0028 -1.6779 H 0 0 0 0 0 0 -6.3723 3.2871 3.6777 H 0 0 0 0 0 0 -7.4110 4.4500 3.0142 H 0 0 0 0 0 0 -11.6979 3.0167 -0.5940 H 0 0 0 0 0 0 -13.8411 2.2297 0.4247 H 0 0 0 0 0 0 -12.5184 3.6159 4.2860 H 0 0 0 0 0 0 -10.3692 4.3996 3.2673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01933392 > -9.19566 > 0.000136658 > 1 > ZINC01933392-1911 $$$$ ZINC01937845 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4217 1.9554 1.7170 C 0 0 0 0 0 0 2.4342 1.0438 0.9834 C 0 0 0 0 0 0 1.1673 1.6757 0.9320 O 0 0 0 0 0 0 0.1390 1.0493 0.3269 C 0 0 0 0 0 0 0.2352 -0.0627 -0.1958 O 0 0 0 0 0 0 -1.1251 1.8410 0.3556 C 0 0 0 0 0 0 -1.1940 3.1208 0.9549 C 0 0 0 0 0 0 -2.4025 3.8437 0.9655 C 0 0 0 0 0 0 -3.5706 3.3051 0.3759 C 0 0 0 0 0 0 -3.5007 2.0250 -0.2227 C 0 0 0 0 0 0 -2.2918 1.3032 -0.2313 C 0 0 0 0 0 0 -4.8001 4.0408 0.3841 N 0 0 0 0 0 0 -4.9125 5.3396 0.0271 C 0 0 0 0 0 0 -3.9933 6.0837 -0.3190 O 0 0 0 0 0 0 -6.3191 5.6779 0.1534 C 0 0 0 0 0 0 -6.9427 4.5954 0.6157 C 0 0 0 0 0 0 -5.9897 3.5222 0.7555 C 0 0 0 0 0 0 -6.2100 2.3721 1.1411 O 0 0 0 0 0 0 -8.6256 4.4853 0.9947 Cl 0 0 0 0 0 0 -6.8849 6.9353 -0.0702 N 0 0 0 0 0 0 -6.6387 7.8620 -1.0182 C 0 0 0 0 0 0 -5.8634 7.6336 -2.1777 C 0 0 0 0 0 0 -5.6806 8.6632 -3.1214 C 0 0 0 0 0 0 -6.2819 9.9206 -2.9216 C 0 0 0 0 0 0 -7.0752 10.1474 -1.7809 C 0 0 0 0 0 0 -7.2581 9.1180 -0.8361 C 0 0 0 0 0 0 -8.0458 9.3231 0.2647 O 0 0 0 0 0 0 3.0881 2.1548 2.7356 H 0 0 0 0 0 0 4.4077 1.4940 1.7719 H 0 0 0 0 0 0 3.5274 2.9115 1.2039 H 0 0 0 0 0 0 2.3499 0.0864 1.4999 H 0 0 0 0 0 0 2.7885 0.8414 -0.0285 H 0 0 0 0 0 0 -0.3217 3.5651 1.4119 H 0 0 0 0 0 0 -2.4201 4.8201 1.4291 H 0 0 0 0 0 0 -4.3741 1.5805 -0.6787 H 0 0 0 0 0 0 -2.2643 0.3258 -0.6928 H 0 0 0 0 0 0 -7.6388 7.2438 0.5337 H 0 0 0 0 0 0 -5.4029 6.6767 -2.3656 H 0 0 0 0 0 0 -5.0780 8.4844 -4.0003 H 0 0 0 0 0 0 -6.1394 10.7083 -3.6476 H 0 0 0 0 0 0 -7.5406 11.1121 -1.6447 H 0 0 0 0 0 0 -8.3739 10.2069 0.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC01937845 > 44.7416 > 0.000106328 > 1 > ZINC01937845-1912 $$$$ ZINC01937853 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9569 16.4896 -0.4789 C 0 0 0 0 0 0 4.1110 15.5796 -0.0495 C 0 0 0 0 0 0 3.6907 14.2286 -0.1227 O 0 0 0 0 0 0 4.5518 13.2483 0.2136 C 0 0 0 0 0 0 5.7066 13.4587 0.5891 O 0 0 0 0 0 0 3.9621 11.8839 0.0847 C 0 0 0 0 0 0 4.7542 10.7560 0.3930 C 0 0 0 0 0 0 4.2280 9.4546 0.2836 C 0 0 0 0 0 0 2.8930 9.2510 -0.1390 C 0 0 0 0 0 0 2.0996 10.3806 -0.4499 C 0 0 0 0 0 0 2.6273 11.6815 -0.3385 C 0 0 0 0 0 0 2.3560 7.9271 -0.2486 N 0 0 0 0 0 0 1.1611 7.5469 0.2558 C 0 0 0 0 0 0 0.3573 8.2666 0.8502 O 0 0 0 0 0 0 1.0178 6.1334 -0.0502 C 0 0 0 0 0 0 2.0966 5.7738 -0.7441 C 0 0 0 0 0 0 2.9807 6.9059 -0.8718 C 0 0 0 0 0 0 4.0749 6.9390 -1.4381 O 0 0 0 0 0 0 2.3928 4.2017 -1.3986 Cl 0 0 0 0 0 0 -0.0891 5.3291 0.2425 N 0 0 0 0 0 0 -0.9111 5.3379 1.3165 C 0 0 0 0 0 0 -2.1390 4.6515 1.2062 C 0 0 0 0 0 0 -3.0298 4.5939 2.2956 C 0 0 0 0 0 0 -2.6975 5.2181 3.5119 C 0 0 0 0 0 0 -1.4722 5.8959 3.6399 C 0 0 0 0 0 0 -0.5772 5.9459 2.5513 C 0 0 0 0 0 0 -1.1612 6.4975 4.8243 O 0 0 0 0 0 0 3.2519 17.5379 -0.4323 H 0 0 0 0 0 0 2.6479 16.2739 -1.5019 H 0 0 0 0 0 0 2.0909 16.3564 0.1698 H 0 0 0 0 0 0 4.4188 15.8171 0.9700 H 0 0 0 0 0 0 4.9745 15.7346 -0.6981 H 0 0 0 0 0 0 5.7781 10.8856 0.7156 H 0 0 0 0 0 0 4.8653 8.6156 0.5250 H 0 0 0 0 0 0 1.0750 10.2622 -0.7734 H 0 0 0 0 0 0 1.9912 12.5204 -0.5812 H 0 0 0 0 0 0 -0.2379 4.5522 -0.3856 H 0 0 0 0 0 0 -2.4168 4.1680 0.2808 H 0 0 0 0 0 0 -3.9708 4.0727 2.1990 H 0 0 0 0 0 0 -3.3818 5.1780 4.3474 H 0 0 0 0 0 0 0.3683 6.4482 2.6783 H 0 0 0 0 0 0 -0.4027 7.0598 4.7794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01937853 > 57.2921 > 5.88006e-05 > 1 > ZINC01937853-1913 $$$$ ZINC01937892 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -15.4678 2.5952 -0.7660 C 0 0 0 0 0 0 -14.5099 2.6011 -1.9605 C 0 0 0 0 0 0 -13.1799 2.4667 -1.4913 O 0 0 0 0 0 0 -12.1642 2.4477 -2.3767 C 0 0 0 0 0 0 -12.3246 2.5429 -3.5950 O 0 0 0 0 0 0 -10.8283 2.3002 -1.7293 C 0 0 0 0 0 0 -9.6701 2.2515 -2.5361 C 0 0 0 0 0 0 -8.3941 2.1144 -1.9568 C 0 0 0 0 0 0 -8.2472 2.0218 -0.5526 C 0 0 0 0 0 0 -9.4073 2.0689 0.2561 C 0 0 0 0 0 0 -10.6825 2.2073 -0.3250 C 0 0 0 0 0 0 -6.9490 1.8835 0.0378 N 0 0 0 0 0 0 -6.5025 2.6241 1.0766 C 0 0 0 0 0 0 -7.1389 3.4869 1.6841 O 0 0 0 0 0 0 -5.1431 2.1843 1.3373 C 0 0 0 0 0 0 -4.8817 1.1931 0.4867 C 0 0 0 0 0 0 -6.0221 0.9923 -0.3726 C 0 0 0 0 0 0 -6.1341 0.1734 -1.2875 O 0 0 0 0 0 0 -3.4133 0.2838 0.4175 Cl 0 0 0 0 0 0 -4.3107 2.6491 2.3581 N 0 0 0 0 0 0 -4.1105 3.8921 2.8408 C 0 0 0 0 0 0 -4.5787 5.0746 2.2242 C 0 0 0 0 0 0 -4.3045 6.3336 2.7974 C 0 0 0 0 0 0 -3.5422 6.4152 3.9803 C 0 0 0 0 0 0 -3.0515 5.2427 4.5854 C 0 0 0 0 0 0 -3.3300 3.9860 4.0134 C 0 0 0 0 0 0 -2.8386 2.8429 4.5848 O 0 0 0 0 0 0 -4.8265 7.5932 2.1366 C 0 0 0 0 0 0 -15.2510 3.4194 -0.0862 H 0 0 0 0 0 0 -16.5011 2.6975 -1.0974 H 0 0 0 0 0 0 -15.3869 1.6646 -0.2039 H 0 0 0 0 0 0 -14.6126 3.5314 -2.5214 H 0 0 0 0 0 0 -14.7481 1.7803 -2.6387 H 0 0 0 0 0 0 -9.7565 2.3178 -3.6118 H 0 0 0 0 0 0 -7.5304 2.0775 -2.6057 H 0 0 0 0 0 0 -9.3308 2.0035 1.3324 H 0 0 0 0 0 0 -11.5455 2.2427 0.3241 H 0 0 0 0 0 0 -3.6992 1.9897 2.8266 H 0 0 0 0 0 0 -5.1475 5.0351 1.3089 H 0 0 0 0 0 0 -3.3253 7.3763 4.4242 H 0 0 0 0 0 0 -2.4599 5.3217 5.4851 H 0 0 0 0 0 0 -2.3733 3.0048 5.3908 H 0 0 0 0 0 0 -4.1609 7.9002 1.3296 H 0 0 0 0 0 0 -4.9003 8.4125 2.8523 H 0 0 0 0 0 0 -5.8194 7.4245 1.7178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01937892 > 44.7868 > 0.000105382 > 1 > ZINC01937892-1914 $$$$ ZINC01938154 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.9211 -0.5582 5.4731 C 0 0 0 0 0 0 -5.8087 0.4326 5.1974 C 0 0 0 0 0 0 -5.0398 0.9525 6.2583 C 0 0 0 0 0 0 -4.0007 1.8653 5.9954 C 0 0 0 0 0 0 -3.7343 2.2667 4.6716 C 0 0 0 0 0 0 -4.5125 1.7681 3.6048 C 0 0 0 0 0 0 -5.5381 0.8328 3.8726 C 0 0 0 0 0 0 -4.1782 2.1940 2.3701 N 0 0 0 0 0 0 -4.8165 1.9997 1.1438 C 0 0 0 0 0 0 -4.2382 1.7696 -0.0359 C 0 0 0 0 0 0 -5.2579 1.6710 -1.0520 C 0 0 0 0 0 0 -5.1113 1.4603 -2.2581 O 0 0 0 0 0 0 -6.4216 1.8762 -0.4078 N 0 0 0 0 0 0 -6.2451 2.1097 0.9073 C 0 0 0 0 0 0 -7.1303 2.3849 1.7196 O 0 0 0 0 0 0 -7.6983 1.8307 -1.0415 C 0 0 0 0 0 0 -8.1538 3.0270 -1.6430 C 0 0 0 0 0 0 -9.4005 3.0789 -2.2869 C 0 0 0 0 0 0 -10.2068 1.9314 -2.3360 C 0 0 0 0 0 0 -9.7652 0.7346 -1.7424 C 0 0 0 0 0 0 -8.5095 0.6508 -1.0848 C 0 0 0 0 0 0 -8.0904 -0.6626 -0.4726 C 0 0 0 0 0 0 -7.0122 -0.8565 0.0954 O 0 0 0 0 0 0 -9.0188 -1.6303 -0.6030 O 0 0 0 0 0 0 -8.7592 -2.9204 -0.0783 C 0 0 0 0 0 0 -2.5395 1.6112 -0.3139 Cl 0 0 0 0 0 0 -2.7117 3.1377 4.4067 O 0 0 0 0 0 0 -7.7619 -0.3891 4.7990 H 0 0 0 0 0 0 -7.2877 -0.4648 6.4957 H 0 0 0 0 0 0 -6.5632 -1.5775 5.3268 H 0 0 0 0 0 0 -5.2391 0.6488 7.2761 H 0 0 0 0 0 0 -3.4134 2.2464 6.8171 H 0 0 0 0 0 0 -6.1249 0.4093 3.0723 H 0 0 0 0 0 0 -3.2795 2.6619 2.3873 H 0 0 0 0 0 0 -7.5442 3.9188 -1.6123 H 0 0 0 0 0 0 -9.7372 3.9989 -2.7424 H 0 0 0 0 0 0 -11.1667 1.9672 -2.8307 H 0 0 0 0 0 0 -10.4187 -0.1229 -1.8071 H 0 0 0 0 0 0 -9.6077 -3.5770 -0.2693 H 0 0 0 0 0 0 -7.8762 -3.3589 -0.5452 H 0 0 0 0 0 0 -8.5975 -2.8759 0.9995 H 0 0 0 0 0 0 -2.2878 3.4560 5.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01938154 > 52.1565 > 6.26241e-05 > 1 > ZINC01938154-1915 $$$$ ZINC01938191 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5975 8.6119 -1.2974 C 0 0 0 0 0 0 -1.2118 8.0880 -0.9107 C 0 0 0 0 0 0 -1.2451 6.6722 -0.8673 O 0 0 0 0 0 0 -0.1270 5.9888 -0.5466 C 0 0 0 0 0 0 0.9383 6.5515 -0.2809 O 0 0 0 0 0 0 -0.3241 4.4940 -0.5499 C 0 0 0 0 0 0 -1.6312 3.9726 -0.7383 C 0 0 0 0 0 0 -1.8769 2.5872 -0.7430 C 0 0 0 0 0 0 -0.8176 1.6855 -0.5582 C 0 0 0 0 0 0 0.4865 2.1717 -0.3709 C 0 0 0 0 0 0 0.7475 3.5618 -0.3656 C 0 0 0 0 0 0 2.1042 3.9598 -0.1785 N 0 0 0 0 0 0 2.9584 4.2115 -1.1899 C 0 0 0 0 0 0 2.6981 4.1366 -2.3921 O 0 0 0 0 0 0 4.2148 4.5911 -0.5668 C 0 0 0 0 0 0 4.0167 4.5834 0.7526 C 0 0 0 0 0 0 2.6672 4.1542 1.0283 C 0 0 0 0 0 0 2.1336 3.9819 2.1265 O 0 0 0 0 0 0 5.1871 5.0100 1.9510 Cl 0 0 0 0 0 0 5.3767 4.9870 -1.2339 N 0 0 0 0 0 0 5.9435 4.5372 -2.3714 C 0 0 0 0 0 0 5.5814 3.3370 -3.0240 C 0 0 0 0 0 0 6.2479 2.9414 -4.2001 C 0 0 0 0 0 0 7.2887 3.7322 -4.7232 C 0 0 0 0 0 0 7.6709 4.9165 -4.0647 C 0 0 0 0 0 0 7.0043 5.3131 -2.8883 C 0 0 0 0 0 0 7.3843 6.4519 -2.2303 O 0 0 0 0 0 0 -2.8982 8.2377 -2.2762 H 0 0 0 0 0 0 -3.3499 8.3012 -0.5722 H 0 0 0 0 0 0 -2.6023 9.7010 -1.3392 H 0 0 0 0 0 0 -0.9184 8.4818 0.0636 H 0 0 0 0 0 0 -0.4678 8.4187 -1.6370 H 0 0 0 0 0 0 -2.4771 4.6294 -0.8795 H 0 0 0 0 0 0 -2.8818 2.2174 -0.8870 H 0 0 0 0 0 0 -1.0042 0.6214 -0.5600 H 0 0 0 0 0 0 1.2921 1.4653 -0.2308 H 0 0 0 0 0 0 5.9314 5.7357 -0.8343 H 0 0 0 0 0 0 4.7982 2.7038 -2.6385 H 0 0 0 0 0 0 5.9580 2.0280 -4.6994 H 0 0 0 0 0 0 7.7978 3.4261 -5.6259 H 0 0 0 0 0 0 8.4783 5.5085 -4.4689 H 0 0 0 0 0 0 8.0594 6.9332 -2.6827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC01938191 > 53.632 > 5.4828e-05 > 1 > ZINC01938191-1916 $$$$ ZINC01938264 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.9279 -3.7975 0.0932 C 0 0 0 0 0 0 -8.6956 -2.8998 0.2331 C 0 0 0 0 0 0 -8.9668 -1.6417 -0.3594 O 0 0 0 0 0 0 -8.0188 -0.6820 -0.3508 C 0 0 0 0 0 0 -6.9086 -0.8554 0.1595 O 0 0 0 0 0 0 -8.4614 0.5956 -1.0188 C 0 0 0 0 0 0 -9.7190 0.6271 -1.6772 C 0 0 0 0 0 0 -10.1806 1.7868 -2.3267 C 0 0 0 0 0 0 -9.3927 2.9480 -2.3346 C 0 0 0 0 0 0 -8.1449 2.9475 -1.6903 C 0 0 0 0 0 0 -7.6698 1.7894 -1.0318 C 0 0 0 0 0 0 -6.3966 1.8874 -0.3965 N 0 0 0 0 0 0 -6.2311 2.1264 0.9192 C 0 0 0 0 0 0 -7.1277 2.3619 1.7314 O 0 0 0 0 0 0 -4.7998 2.0731 1.1576 C 0 0 0 0 0 0 -4.2108 1.8683 -0.0215 C 0 0 0 0 0 0 -5.2244 1.7314 -1.0394 C 0 0 0 0 0 0 -5.0671 1.5312 -2.2459 O 0 0 0 0 0 0 -2.5069 1.7752 -0.2964 Cl 0 0 0 0 0 0 -4.1732 2.2842 2.3870 N 0 0 0 0 0 0 -4.4896 1.8272 3.6152 C 0 0 0 0 0 0 -5.4737 0.8444 3.8682 C 0 0 0 0 0 0 -5.7286 0.4145 5.1867 C 0 0 0 0 0 0 -4.9852 0.9533 6.2564 C 0 0 0 0 0 0 -3.9870 1.9146 6.0082 C 0 0 0 0 0 0 -3.7362 2.3453 4.6905 C 0 0 0 0 0 0 -2.7526 3.2641 4.4398 O 0 0 0 0 0 0 -6.7966 -0.6281 5.4463 C 0 0 0 0 0 0 -10.7927 -3.3554 0.5886 H 0 0 0 0 0 0 -10.1829 -3.9516 -0.9555 H 0 0 0 0 0 0 -9.7486 -4.7748 0.5412 H 0 0 0 0 0 0 -7.8357 -3.3613 -0.2549 H 0 0 0 0 0 0 -8.4441 -2.7666 1.2864 H 0 0 0 0 0 0 -10.3568 -0.2443 -1.7015 H 0 0 0 0 0 0 -11.1411 1.7830 -2.8215 H 0 0 0 0 0 0 -9.7442 3.8393 -2.8337 H 0 0 0 0 0 0 -7.5500 3.8497 -1.7035 H 0 0 0 0 0 0 -3.2956 2.7903 2.4111 H 0 0 0 0 0 0 -6.0401 0.4063 3.0608 H 0 0 0 0 0 0 -5.1726 0.6272 7.2694 H 0 0 0 0 0 0 -3.4184 2.3101 6.8363 H 0 0 0 0 0 0 -2.3448 3.5906 5.2265 H 0 0 0 0 0 0 -7.6412 -0.4895 4.7701 H 0 0 0 0 0 0 -7.1714 -0.5625 6.4681 H 0 0 0 0 0 0 -6.3927 -1.6287 5.2907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01938264 > 53.1754 > 0.000139429 > 1 > ZINC01938264-1917 $$$$ ZINC01946463 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 11.9500 -6.5405 5.6822 C 0 0 0 0 0 0 10.6058 -7.1857 5.8683 C 0 0 0 0 0 0 9.3118 -6.5912 5.7576 C 0 0 0 0 0 0 8.4950 -7.6571 6.0252 C 0 0 0 0 0 0 9.2477 -8.7860 6.2888 N 0 0 0 0 0 0 10.5610 -8.4772 6.1715 N 0 0 0 0 0 0 8.8538 -10.1091 6.6100 C 0 0 0 0 0 0 7.8105 -10.3553 7.5305 C 0 0 0 0 0 0 7.4354 -11.6767 7.8438 C 0 0 0 0 0 0 8.1055 -12.7611 7.2456 C 0 0 0 0 0 0 9.1552 -12.5238 6.3376 C 0 0 0 0 0 0 9.5300 -11.2025 6.0240 C 0 0 0 0 0 0 6.7681 -7.6955 6.0157 Cl 0 0 0 0 0 0 8.9988 -5.1962 5.4299 C 0 0 0 0 0 0 7.7952 -4.7536 5.3790 N 0 0 0 0 0 0 7.6228 -3.4472 5.0669 N 0 0 0 0 0 0 6.4224 -2.8626 4.9411 C 0 0 0 0 0 0 5.3522 -3.4530 5.0972 O 0 0 0 0 0 0 6.4116 -1.3759 4.5927 C 0 0 0 0 0 0 5.2393 -1.0991 3.7763 N 0 0 0 0 0 0 5.2585 -0.5483 2.5615 C 0 0 0 0 0 0 6.2673 -0.0464 2.0701 O 0 0 0 0 0 0 3.9422 -0.5244 1.8429 C 0 0 0 0 0 0 3.0085 -1.5896 1.9919 C 0 0 0 0 0 0 1.7742 -1.5741 1.3017 C 0 0 0 0 0 0 1.5076 -0.4823 0.4616 C 0 0 0 0 0 0 2.4133 0.5452 0.3013 C 0 0 0 0 0 0 3.6452 0.5542 0.9735 C 0 0 0 0 0 0 1.9124 1.4614 -0.5654 O 0 0 0 0 0 0 0.6531 0.9748 -0.9526 C 0 0 0 0 0 0 0.4095 -0.2444 -0.2989 O 0 0 0 0 0 0 12.0884 -5.7159 6.3811 H 0 0 0 0 0 0 12.7620 -7.2499 5.8479 H 0 0 0 0 0 0 12.0589 -6.1482 4.6713 H 0 0 0 0 0 0 7.2964 -9.5344 8.0082 H 0 0 0 0 0 0 6.6347 -11.8576 8.5463 H 0 0 0 0 0 0 7.8181 -13.7745 7.4872 H 0 0 0 0 0 0 9.6755 -13.3540 5.8825 H 0 0 0 0 0 0 10.3392 -11.0246 5.3304 H 0 0 0 0 0 0 9.8386 -4.5299 5.2270 H 0 0 0 0 0 0 8.4611 -2.9109 4.9054 H 0 0 0 0 0 0 7.3383 -1.0974 4.0877 H 0 0 0 0 0 0 6.3524 -0.7939 5.5123 H 0 0 0 0 0 0 4.3823 -1.5326 4.0885 H 0 0 0 0 0 0 3.2361 -2.4342 2.6273 H 0 0 0 0 0 0 1.0602 -2.3773 1.4088 H 0 0 0 0 0 0 4.3461 1.3640 0.8298 H 0 0 0 0 0 0 0.6376 0.8203 -2.0321 H 0 0 0 0 0 0 -0.1176 1.6968 -0.6801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01946463 > -1.35285 > 8.81238e-05 > 1 > ZINC01946463-1918 $$$$ ZINC01946973 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3146 3.0081 1.0047 C 0 0 0 0 0 0 -3.5487 1.6187 0.4340 C 0 0 0 0 0 0 -4.8516 1.0767 0.4638 C 0 0 0 0 0 0 -5.1031 -0.2063 -0.0549 C 0 0 0 0 0 0 -4.0519 -0.9543 -0.6119 C 0 0 0 0 0 0 -2.7493 -0.4224 -0.6471 C 0 0 0 0 0 0 -2.4819 0.8635 -0.1157 C 0 0 0 0 0 0 -1.1887 1.4561 -0.1466 N 0 0 0 0 0 0 0.0172 0.8728 -0.2502 C 0 0 0 0 0 0 0.2037 -0.3399 -0.3338 O 0 0 0 0 0 0 1.2069 1.8296 -0.2403 C 0 0 0 0 0 0 2.5673 1.1025 -0.2218 C 0 0 0 0 0 0 3.7526 2.0613 -0.1422 C 0 0 0 0 0 0 3.5694 3.2771 -0.0831 O 0 0 0 0 0 0 4.9676 1.4941 -0.1413 N 0 0 0 0 0 0 6.1267 2.1915 -0.0754 N 0 0 0 0 0 0 7.2226 1.5203 -0.0833 C 0 0 0 0 0 0 8.5398 2.1719 -0.0159 C 0 0 0 0 0 0 8.6656 3.5879 0.0613 C 0 0 0 0 0 0 9.9371 4.2032 0.1256 C 0 0 0 0 0 0 11.0669 3.3717 0.1107 C 0 0 0 0 0 0 10.9537 1.9996 0.0361 C 0 0 0 0 0 0 9.7038 1.3639 -0.0287 C 0 0 0 0 0 0 12.1902 1.4404 0.0382 O 0 0 0 0 0 0 13.0959 2.5118 0.1170 C 0 0 0 0 0 0 12.3776 3.7181 0.1619 O 0 0 0 0 0 0 -6.6997 -0.8566 -0.0129 Cl 0 0 0 0 0 0 -2.9794 3.6912 0.2239 H 0 0 0 0 0 0 -4.2270 3.4194 1.4376 H 0 0 0 0 0 0 -2.5605 2.9766 1.7919 H 0 0 0 0 0 0 -5.6708 1.6407 0.8851 H 0 0 0 0 0 0 -4.2447 -1.9369 -1.0162 H 0 0 0 0 0 0 -1.9704 -1.0198 -1.0964 H 0 0 0 0 0 0 -1.1697 2.4540 -0.0144 H 0 0 0 0 0 0 1.1443 2.4735 -1.1186 H 0 0 0 0 0 0 1.1239 2.4762 0.6347 H 0 0 0 0 0 0 2.6146 0.4261 0.6327 H 0 0 0 0 0 0 2.6722 0.4914 -1.1192 H 0 0 0 0 0 0 5.0521 0.4906 -0.1919 H 0 0 0 0 0 0 7.1986 0.4307 -0.1413 H 0 0 0 0 0 0 7.7829 4.2125 0.0715 H 0 0 0 0 0 0 10.0380 5.2768 0.1842 H 0 0 0 0 0 0 9.6468 0.2871 -0.0864 H 0 0 0 0 0 0 13.7024 2.4137 1.0182 H 0 0 0 0 0 0 13.7472 2.5065 -0.7579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01946973 > -3.86353 > 0.000151343 > 1 > ZINC01946973-1919 $$$$ ZINC01949708 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 13.5041 0.2970 -0.5049 C 0 0 0 0 0 0 12.1905 1.0481 -0.4391 C 0 0 0 0 0 0 11.9440 2.1235 -1.3154 C 0 0 0 0 0 0 10.7234 2.8232 -1.2504 C 0 0 0 0 0 0 9.7303 2.4568 -0.3147 C 0 0 0 0 0 0 9.9909 1.3826 0.5663 C 0 0 0 0 0 0 11.2110 0.6817 0.5049 C 0 0 0 0 0 0 8.4549 3.1950 -0.2398 C 0 0 0 0 0 0 8.3981 4.5321 -0.3903 C 0 0 0 0 0 0 7.3393 2.3929 -0.0572 N 0 0 0 0 0 0 6.0407 2.8852 -0.0167 N 0 0 0 0 0 0 5.0013 2.0451 0.0068 C 0 0 0 0 0 0 5.1483 0.8219 -0.0041 O 0 0 0 0 0 0 3.6111 2.6724 0.0490 C 0 0 0 0 0 0 2.4798 1.6239 0.0201 C 0 0 0 0 0 0 1.0858 2.2477 0.0038 C 0 0 0 0 0 0 0.9587 3.4692 0.0599 O 0 0 0 0 0 0 0.0671 1.3759 -0.0883 N 0 0 0 0 0 0 -1.3328 1.6225 -0.1261 C 0 0 0 0 0 0 -1.9321 2.8302 0.3093 C 0 0 0 0 0 0 -3.3304 2.9900 0.2558 C 0 0 0 0 0 0 -4.1436 1.9473 -0.2242 C 0 0 0 0 0 0 -3.5574 0.7406 -0.6480 C 0 0 0 0 0 0 -2.1594 0.5783 -0.5953 C 0 0 0 0 0 0 -6.2187 2.1870 -0.3021 I 0 0 0 0 0 0 14.2357 0.7606 0.1570 H 0 0 0 0 0 0 13.3743 -0.7420 -0.2006 H 0 0 0 0 0 0 13.9053 0.3020 -1.5188 H 0 0 0 0 0 0 12.6882 2.4169 -2.0416 H 0 0 0 0 0 0 10.5476 3.6392 -1.9356 H 0 0 0 0 0 0 9.2581 1.0974 1.3070 H 0 0 0 0 0 0 11.3913 -0.1347 1.1893 H 0 0 0 0 0 0 9.2978 5.1106 -0.5427 H 0 0 0 0 0 0 7.4709 5.0821 -0.3629 H 0 0 0 0 0 0 7.4171 1.3805 -0.0857 H 0 0 0 0 0 0 5.9468 3.8892 -0.0027 H 0 0 0 0 0 0 3.5127 3.3488 -0.8013 H 0 0 0 0 0 0 3.5312 3.2809 0.9507 H 0 0 0 0 0 0 2.5593 0.9715 0.8908 H 0 0 0 0 0 0 2.5867 0.9918 -0.8627 H 0 0 0 0 0 0 0.3414 0.4118 -0.1885 H 0 0 0 0 0 0 -1.3421 3.6476 0.6958 H 0 0 0 0 0 0 -3.7796 3.9148 0.5865 H 0 0 0 0 0 0 -4.1829 -0.0603 -1.0136 H 0 0 0 0 0 0 -1.7303 -0.3561 -0.9263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC01949708 > -27.9915 > 5.72798e-05 > 1 > ZINC01949708-1920 $$$$ ZINC01950224 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.4709 8.3318 1.2754 C 0 0 0 0 0 0 -3.5531 9.3872 1.8682 C 0 0 0 0 0 0 -3.9656 10.7365 1.8562 C 0 0 0 0 0 0 -3.1360 11.7422 2.3862 C 0 0 0 0 0 0 -1.8842 11.4059 2.9324 C 0 0 0 0 0 0 -1.4640 10.0634 2.9523 C 0 0 0 0 0 0 -2.2934 9.0464 2.4269 C 0 0 0 0 0 0 -1.8386 7.6979 2.4671 N 0 0 0 0 0 0 -0.8728 7.2106 1.6665 C 0 0 0 0 0 0 -0.2409 7.8176 0.8007 O 0 0 0 0 0 0 -0.7091 5.8241 2.0290 C 0 0 0 0 0 0 -1.5452 5.5705 3.0433 C 0 0 0 0 0 0 -2.2916 6.7723 3.3351 C 0 0 0 0 0 0 -3.1659 6.9275 4.1898 O 0 0 0 0 0 0 -1.6854 4.0991 3.9426 Cl 0 0 0 0 0 0 0.2480 5.0419 1.3845 N 0 0 0 0 0 0 0.1999 3.7365 1.0530 C 0 0 0 0 0 0 -1.0123 3.0157 0.9660 C 0 0 0 0 0 0 -1.0092 1.6618 0.5815 C 0 0 0 0 0 0 0.2041 1.0172 0.2750 C 0 0 0 0 0 0 1.4243 1.7274 0.3550 C 0 0 0 0 0 0 1.4075 3.0887 0.7267 C 0 0 0 0 0 0 2.7294 1.0732 0.0097 C 0 0 0 0 0 0 3.6616 1.7222 -0.4593 O 0 0 0 0 0 0 2.8197 -0.2257 0.3054 N 0 0 0 0 0 0 3.9866 -1.0622 0.0823 C 0 0 0 0 0 0 3.5139 -2.4677 -0.3019 C 0 0 1 0 0 0 2.9913 -2.4421 -1.2607 H 0 0 0 0 0 0 4.6166 -3.5248 -0.3406 C 0 0 0 0 0 0 3.9056 -4.8109 0.0639 C 0 0 0 0 0 0 2.4981 -4.3605 0.4611 C 0 0 0 0 0 0 2.6238 -2.9644 0.6859 O 0 0 0 0 0 0 -4.9007 7.7169 2.0665 H 0 0 0 0 0 0 -5.2921 8.7874 0.7218 H 0 0 0 0 0 0 -3.9254 7.6874 0.5860 H 0 0 0 0 0 0 -4.9232 11.0100 1.4377 H 0 0 0 0 0 0 -3.4597 12.7728 2.3715 H 0 0 0 0 0 0 -1.2455 12.1779 3.3362 H 0 0 0 0 0 0 -0.4993 9.8203 3.3737 H 0 0 0 0 0 0 0.9427 5.5830 0.8811 H 0 0 0 0 0 0 -1.9582 3.4915 1.1747 H 0 0 0 0 0 0 -1.9416 1.1205 0.5127 H 0 0 0 0 0 0 0.1858 -0.0180 -0.0353 H 0 0 0 0 0 0 2.3427 3.6303 0.7698 H 0 0 0 0 0 0 2.0279 -0.6824 0.7327 H 0 0 0 0 0 0 4.6289 -0.6556 -0.7014 H 0 0 0 0 0 0 4.5737 -1.0876 1.0009 H 0 0 0 0 0 0 5.0872 -3.5909 -1.3221 H 0 0 0 0 0 0 5.3952 -3.2952 0.3880 H 0 0 0 0 0 0 3.8724 -5.5388 -0.7474 H 0 0 0 0 0 0 4.4163 -5.2751 0.9085 H 0 0 0 0 0 0 1.7940 -4.5316 -0.3549 H 0 0 0 0 0 0 2.1244 -4.8764 1.3462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01950224 > 27_R_32_26_29_28 > 38.1515 > 8.43848e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC01950224-1921 $$$$ ZINC01952788 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.0485 -3.3948 2.7279 C 0 0 0 0 0 0 -7.6405 -4.6559 2.1223 C 0 0 0 0 0 0 -7.3668 -5.8991 2.7307 C 0 0 0 0 0 0 -7.9073 -7.0871 2.2043 C 0 0 0 0 0 0 -8.7285 -7.0409 1.0635 C 0 0 0 0 0 0 -9.0058 -5.8072 0.4467 C 0 0 0 0 0 0 -8.4630 -4.6096 0.9657 C 0 0 0 0 0 0 -8.7609 -3.3787 0.3139 N 0 0 0 0 0 0 -7.8841 -2.6985 -0.4516 C 0 0 0 0 0 0 -6.7279 -3.0353 -0.7087 O 0 0 0 0 0 0 -8.5871 -1.5111 -0.9079 C 0 0 0 0 0 0 -9.8328 -1.5891 -0.4387 C 0 0 0 0 0 0 -9.9657 -2.7809 0.3634 C 0 0 0 0 0 0 -10.9637 -3.1751 0.9694 O 0 0 0 0 0 0 -11.0949 -0.4477 -0.7409 Cl 0 0 0 0 0 0 -8.0750 -0.5260 -1.7580 N 0 0 0 0 0 0 -6.8357 0.0089 -1.8102 C 0 0 0 0 0 0 -6.4837 0.7441 -2.9606 C 0 0 0 0 0 0 -5.2176 1.3523 -3.0649 C 0 0 0 0 0 0 -4.2837 1.2524 -2.0120 C 0 0 0 0 0 0 -4.6346 0.5166 -0.8567 C 0 0 0 0 0 0 -5.9029 -0.0878 -0.7520 C 0 0 0 0 0 0 -2.9295 1.8892 -2.1527 C 0 0 0 0 0 0 -2.4216 2.0708 -3.2571 O 0 0 0 0 0 0 -2.3616 2.2959 -1.0145 N 0 0 0 0 0 0 -1.0677 2.9470 -0.9032 C 0 0 0 0 0 0 -0.4024 2.4896 0.3986 C 0 0 1 0 0 0 -0.1869 1.4196 0.3574 H 0 0 0 0 0 0 0.8626 3.2592 0.7751 C 0 0 0 0 0 0 0.8650 3.2351 2.2990 C 0 0 0 0 0 0 -0.4835 2.6155 2.6733 C 0 0 0 0 0 0 -1.2681 2.7359 1.4962 O 0 0 0 0 0 0 -7.8113 -2.6248 2.8427 H 0 0 0 0 0 0 -6.6259 -3.5902 3.7137 H 0 0 0 0 0 0 -6.2514 -3.0086 2.0920 H 0 0 0 0 0 0 -6.7397 -5.9499 3.6089 H 0 0 0 0 0 0 -7.6931 -8.0342 2.6778 H 0 0 0 0 0 0 -9.1464 -7.9520 0.6608 H 0 0 0 0 0 0 -9.6392 -5.7874 -0.4283 H 0 0 0 0 0 0 -8.7512 -0.0619 -2.3470 H 0 0 0 0 0 0 -7.1754 0.8395 -3.7847 H 0 0 0 0 0 0 -4.9577 1.8982 -3.9613 H 0 0 0 0 0 0 -3.9345 0.3992 -0.0426 H 0 0 0 0 0 0 -6.1384 -0.6250 0.1533 H 0 0 0 0 0 0 -2.8570 2.1533 -0.1476 H 0 0 0 0 0 0 -1.2226 4.0265 -0.9022 H 0 0 0 0 0 0 -0.4256 2.7124 -1.7546 H 0 0 0 0 0 0 1.7586 2.8137 0.3419 H 0 0 0 0 0 0 0.8016 4.2915 0.4278 H 0 0 0 0 0 0 1.6922 2.6498 2.7020 H 0 0 0 0 0 0 0.9494 4.2485 2.6933 H 0 0 0 0 0 0 -0.3665 1.5591 2.9210 H 0 0 0 0 0 0 -0.9552 3.1130 3.5212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01952788 > 27_R_32_26_29_28 > 49.02 > 8.94183e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC01952788-1922 $$$$ ZINC01952792 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.9592 6.8172 1.0290 C 0 0 0 0 0 0 -2.0363 7.7377 1.8091 C 0 0 0 0 0 0 -2.3189 9.1196 1.8441 C 0 0 0 0 0 0 -1.4795 10.0032 2.5478 C 0 0 0 0 0 0 -0.3477 9.5109 3.2224 C 0 0 0 0 0 0 -0.0578 8.1345 3.1967 C 0 0 0 0 0 0 -0.8986 7.2394 2.4966 C 0 0 0 0 0 0 -0.5780 5.8524 2.4943 N 0 0 0 0 0 0 0.4359 5.3209 1.7868 C 0 0 0 0 0 0 1.2323 5.9128 1.0566 O 0 0 0 0 0 0 0.4223 3.9055 2.0623 C 0 0 0 0 0 0 -0.5596 3.6744 2.9424 C 0 0 0 0 0 0 -1.2241 4.9250 3.2280 C 0 0 0 0 0 0 -2.1829 5.1152 3.9786 O 0 0 0 0 0 0 -0.9501 2.1710 3.7042 Cl 0 0 0 0 0 0 1.3799 3.0735 1.4845 N 0 0 0 0 0 0 1.2500 1.8064 1.0437 C 0 0 0 0 0 0 -0.0039 1.2256 0.7498 C 0 0 0 0 0 0 -0.0823 -0.0948 0.2659 C 0 0 0 0 0 0 1.0878 -0.8574 0.0658 C 0 0 0 0 0 0 2.3441 -0.2644 0.3291 C 0 0 0 0 0 0 2.4212 1.0570 0.8121 C 0 0 0 0 0 0 0.9828 -2.2587 -0.4659 C 0 0 0 0 0 0 0.0572 -2.5935 -1.2017 O 0 0 0 0 0 0 1.9179 -3.1091 -0.0353 N 0 0 0 0 0 0 2.0118 -4.5134 -0.3960 C 0 0 0 0 0 0 3.4921 -4.8896 -0.5137 C 0 0 2 0 0 0 3.9549 -4.3487 -1.3421 H 0 0 0 0 0 0 3.7617 -6.3868 -0.6573 C 0 0 0 0 0 0 5.1074 -6.5848 0.0304 C 0 0 0 0 0 0 5.4238 -5.2220 0.6501 C 0 0 0 0 0 0 4.1732 -4.5510 0.6848 O 0 0 0 0 0 0 -3.5436 6.2001 1.7120 H 0 0 0 0 0 0 -3.6558 7.3852 0.4120 H 0 0 0 0 0 0 -2.3882 6.1656 0.3676 H 0 0 0 0 0 0 -3.1834 9.5122 1.3287 H 0 0 0 0 0 0 -1.7035 11.0598 2.5681 H 0 0 0 0 0 0 0.2985 10.1892 3.7601 H 0 0 0 0 0 0 0.8156 7.7709 3.7185 H 0 0 0 0 0 0 2.1709 3.5794 1.1019 H 0 0 0 0 0 0 -0.9197 1.7826 0.8759 H 0 0 0 0 0 0 -1.0482 -0.5265 0.0426 H 0 0 0 0 0 0 3.2588 -0.8119 0.1537 H 0 0 0 0 0 0 3.3922 1.4878 1.0094 H 0 0 0 0 0 0 2.6213 -2.7727 0.6049 H 0 0 0 0 0 0 1.5221 -5.1023 0.3803 H 0 0 0 0 0 0 1.4960 -4.7235 -1.3352 H 0 0 0 0 0 0 2.9985 -6.9670 -0.1368 H 0 0 0 0 0 0 3.7678 -6.7039 -1.7007 H 0 0 0 0 0 0 5.0277 -7.3515 0.8020 H 0 0 0 0 0 0 5.8879 -6.8922 -0.6665 H 0 0 0 0 0 0 5.8626 -5.3029 1.6450 H 0 0 0 0 0 0 6.1151 -4.6622 0.0178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01952792 > 27_S_32_26_29_28 > 45.107 > 7.02929e-05 > 1 > 27_S_32_26_29_28 > 27_S_32_26_29_28 > ZINC01952792-1923 $$$$ ZINC01952939 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6868 2.9955 -0.1666 C 0 0 0 0 0 0 -4.2217 2.6152 -0.1118 C 0 0 0 0 0 0 -3.8269 1.2796 -0.3228 C 0 0 0 0 0 0 -2.4645 0.9279 -0.2693 C 0 0 0 0 0 0 -1.4789 1.9046 -0.0104 C 0 0 0 0 0 0 -1.8829 3.2433 0.2133 C 0 0 0 0 0 0 -3.2456 3.5941 0.1597 C 0 0 0 0 0 0 -0.1276 1.4640 0.0431 N 0 0 0 0 0 0 1.0099 2.1772 -0.0126 C 0 0 0 0 0 0 1.0685 3.3992 -0.1396 O 0 0 0 0 0 0 2.2964 1.3594 0.0764 C 0 0 0 0 0 0 3.5691 2.2224 -0.0481 C 0 0 0 0 0 0 4.8538 1.3998 0.0014 C 0 0 0 0 0 0 4.8086 0.1796 0.1450 O 0 0 0 0 0 0 5.9962 2.0904 -0.1201 N 0 0 0 0 0 0 7.2292 1.5241 -0.0997 N 0 0 0 0 0 0 8.2433 2.3051 -0.2261 C 0 0 0 0 0 0 9.6712 1.9949 -0.2424 C 0 0 0 0 0 0 10.5908 2.9693 -0.3870 C 0 0 0 0 0 0 11.9438 2.7442 -0.4101 O 0 0 0 0 0 0 12.4104 1.4558 -0.2790 C 0 0 0 0 0 0 13.8037 1.2459 -0.3047 C 0 0 0 0 0 0 14.3306 -0.0535 -0.1746 C 0 0 0 0 0 0 13.4649 -1.1518 -0.0179 C 0 0 0 0 0 0 12.0726 -0.9517 0.0089 C 0 0 0 0 0 0 11.5378 0.3499 -0.1212 C 0 0 0 0 0 0 10.0687 0.5667 -0.0936 C 0 0 0 0 0 0 9.2972 -0.3831 0.0420 O 0 0 0 0 0 0 14.1124 -2.7418 0.1412 Cl 0 0 0 0 0 0 -6.1338 2.9139 0.8243 H 0 0 0 0 0 0 -5.8094 4.0212 -0.5158 H 0 0 0 0 0 0 -6.2345 2.3421 -0.8463 H 0 0 0 0 0 0 -4.5666 0.5188 -0.5261 H 0 0 0 0 0 0 -2.1858 -0.1024 -0.4352 H 0 0 0 0 0 0 -1.1675 4.0202 0.4360 H 0 0 0 0 0 0 -3.5351 4.6207 0.3316 H 0 0 0 0 0 0 -0.0010 0.4659 0.0904 H 0 0 0 0 0 0 2.3046 0.8245 1.0272 H 0 0 0 0 0 0 2.2838 0.6056 -0.7123 H 0 0 0 0 0 0 3.5493 2.7757 -0.9880 H 0 0 0 0 0 0 3.5957 2.9586 0.7562 H 0 0 0 0 0 0 5.9589 3.0912 -0.2348 H 0 0 0 0 0 0 8.0747 3.3769 -0.3427 H 0 0 0 0 0 0 10.3637 4.0198 -0.4987 H 0 0 0 0 0 0 14.4705 2.0870 -0.4249 H 0 0 0 0 0 0 15.3990 -0.2101 -0.1948 H 0 0 0 0 0 0 11.4156 -1.8019 0.1297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC01952939 > -14.6957 > 0.000149138 > 1 > ZINC01952939-1924 $$$$ ZINC01953823 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.4015 5.1749 -4.7837 C 0 0 0 0 0 0 -9.6864 4.5270 -3.7383 C 0 0 0 0 0 0 -9.8896 5.2749 -2.6109 C 0 0 0 0 0 0 -10.6786 6.3485 -2.8929 O 0 0 0 0 0 0 -10.9846 6.2724 -4.2169 C 0 0 0 0 0 0 -9.4148 5.1569 -1.2016 C 0 0 0 0 0 0 -7.9844 4.9077 -1.1591 N 0 0 0 0 0 0 -7.3200 4.5420 -0.0603 C 0 0 0 0 0 0 -7.8680 4.3454 1.0215 O 0 0 0 0 0 0 -5.8483 4.3052 -0.2436 C 0 0 0 0 0 0 -5.1995 3.3089 0.5160 C 0 0 0 0 0 0 -3.8178 3.0800 0.3672 C 0 0 0 0 0 0 -3.0602 3.8464 -0.5465 C 0 0 0 0 0 0 -3.7009 4.8659 -1.2793 C 0 0 0 0 0 0 -5.0835 5.0945 -1.1330 C 0 0 0 0 0 0 -1.7322 3.6825 -0.7074 N 0 0 0 0 0 0 -0.9332 2.5953 -0.3586 C 0 0 0 0 0 0 -1.1300 1.2743 -0.4249 C 0 0 0 0 0 0 0.0690 0.6106 0.0306 C 0 0 0 0 0 0 0.2652 -0.6018 0.1233 O 0 0 0 0 0 0 0.9449 1.5930 0.3334 N 0 0 0 0 0 0 0.4132 2.8106 0.1084 C 0 0 0 0 0 0 0.9637 3.9020 0.2578 O 0 0 0 0 0 0 2.3205 1.3926 0.8350 C 0 0 0 0 0 0 3.2209 0.6571 -0.1838 C 0 0 0 0 0 0 4.6589 0.5287 0.3444 C 0 0 0 0 0 0 4.6887 -0.1664 1.7157 C 0 0 0 0 0 0 3.7934 0.5624 2.7314 C 0 0 0 0 0 0 2.3522 0.6907 2.2121 C 0 0 0 0 0 0 -2.5272 0.4524 -1.0294 Cl 0 0 0 0 0 0 -10.4816 4.8761 -5.8191 H 0 0 0 0 0 0 -9.1000 3.6216 -3.8006 H 0 0 0 0 0 0 -11.6174 7.0650 -4.5909 H 0 0 0 0 0 0 -9.9501 4.3465 -0.7034 H 0 0 0 0 0 0 -9.6371 6.0697 -0.6465 H 0 0 0 0 0 0 -7.4714 5.0021 -2.0199 H 0 0 0 0 0 0 -5.7667 2.7171 1.2214 H 0 0 0 0 0 0 -3.3530 2.3189 0.9753 H 0 0 0 0 0 0 -3.1365 5.4797 -1.9665 H 0 0 0 0 0 0 -5.5453 5.8896 -1.7000 H 0 0 0 0 0 0 -1.2059 4.5402 -0.8298 H 0 0 0 0 0 0 2.7755 2.3738 0.9870 H 0 0 0 0 0 0 2.8314 -0.3405 -0.3917 H 0 0 0 0 0 0 3.2285 1.1914 -1.1346 H 0 0 0 0 0 0 5.1099 1.5187 0.4253 H 0 0 0 0 0 0 5.2674 -0.0293 -0.3682 H 0 0 0 0 0 0 5.7130 -0.2119 2.0877 H 0 0 0 0 0 0 4.3542 -1.1995 1.6090 H 0 0 0 0 0 0 4.2003 1.5541 2.9337 H 0 0 0 0 0 0 3.7989 0.0279 3.6821 H 0 0 0 0 0 0 1.7535 1.2485 2.9332 H 0 0 0 0 0 0 1.9114 -0.3050 2.1471 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01953823 > 19.7126 > 5.42662e-05 > 1 > ZINC01953823-1925 $$$$ ZINC01953918 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.1239 -1.3398 0.0799 C 0 0 0 0 0 0 -4.8485 -0.5155 0.0052 C 0 0 0 0 0 0 -3.6477 -1.1610 -0.3560 C 0 0 0 0 0 0 -2.4535 -0.4281 -0.4898 C 0 0 0 0 0 0 -2.4473 0.9665 -0.2638 C 0 0 0 0 0 0 -3.6507 1.6132 0.0837 C 0 0 0 0 0 0 -4.8423 0.8820 0.2504 C 0 0 0 0 0 0 -5.9530 1.5579 0.5947 N 0 0 0 0 0 0 -6.7581 1.3722 1.7158 C 0 0 0 0 0 0 -6.5562 0.7253 2.8705 C 0 0 0 0 0 0 -7.7304 0.8902 3.6953 C 0 0 0 0 0 0 -7.9320 0.4532 4.8297 O 0 0 0 0 0 0 -8.5850 1.6305 2.9679 N 0 0 0 0 0 0 -8.0594 1.9892 1.7853 C 0 0 0 0 0 0 -8.5839 2.7045 0.9309 O 0 0 0 0 0 0 -9.8389 2.1726 3.4941 C 0 0 0 0 0 0 -9.6388 3.4924 4.2198 C 0 0 0 0 0 0 -9.3493 3.5046 5.6001 C 0 0 0 0 0 0 -9.1438 4.7271 6.2685 C 0 0 0 0 0 0 -9.2237 5.9407 5.5583 C 0 0 0 0 0 0 -9.5063 5.9312 4.1786 C 0 0 0 0 0 0 -9.7118 4.7089 3.5098 C 0 0 0 0 0 0 -5.1328 -0.1256 3.3643 Cl 0 0 0 0 0 0 -1.1949 1.7746 -0.4250 C 0 0 0 0 0 0 -1.2414 2.9299 -0.8416 O 0 0 0 0 0 0 -0.0699 1.1607 -0.0227 N 0 0 0 0 0 0 1.3049 1.6698 -0.0163 C 0 0 0 0 0 0 1.4264 2.8971 0.9095 C 0 0 0 0 0 0 2.2015 0.5446 0.5291 C 0 0 0 0 0 0 1.7627 2.0230 -1.4460 C 0 0 0 0 0 0 -6.3305 -1.6329 1.1084 H 0 0 0 0 0 0 -6.9768 -0.7782 -0.3015 H 0 0 0 0 0 0 -6.0381 -2.2472 -0.5179 H 0 0 0 0 0 0 -3.6407 -2.2241 -0.5485 H 0 0 0 0 0 0 -1.5518 -0.9425 -0.7897 H 0 0 0 0 0 0 -3.6442 2.6825 0.2452 H 0 0 0 0 0 0 -6.2309 2.3208 -0.0121 H 0 0 0 0 0 0 -10.5563 2.3121 2.6832 H 0 0 0 0 0 0 -10.3028 1.4545 4.1730 H 0 0 0 0 0 0 -9.2783 2.5754 6.1487 H 0 0 0 0 0 0 -8.9227 4.7326 7.3260 H 0 0 0 0 0 0 -9.0654 6.8784 6.0711 H 0 0 0 0 0 0 -9.5635 6.8612 3.6318 H 0 0 0 0 0 0 -9.9201 4.7070 2.4487 H 0 0 0 0 0 0 -0.2070 0.2352 0.3498 H 0 0 0 0 0 0 1.0802 2.6745 1.9193 H 0 0 0 0 0 0 2.4606 3.2348 0.9847 H 0 0 0 0 0 0 0.8431 3.7427 0.5427 H 0 0 0 0 0 0 2.1502 -0.3491 -0.0944 H 0 0 0 0 0 0 3.2470 0.8543 0.5630 H 0 0 0 0 0 0 1.9173 0.2590 1.5429 H 0 0 0 0 0 0 1.1871 2.8495 -1.8648 H 0 0 0 0 0 0 2.8099 2.3269 -1.4619 H 0 0 0 0 0 0 1.6574 1.1746 -2.1228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01953918 > 3.19863 > 8.98287e-05 > 1 > ZINC01953918-1926 $$$$ ZINC01953940 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -6.5006 -1.8317 -0.8097 C 0 0 0 0 0 0 -5.2758 -2.0406 -0.1219 O 0 0 0 0 0 0 -4.3284 -1.0408 -0.1614 C 0 0 0 0 0 0 -4.4951 0.1875 -0.8390 C 0 0 0 0 0 0 -3.4687 1.1481 -0.8217 C 0 0 0 0 0 0 -2.2543 0.9152 -0.1379 C 0 0 0 0 0 0 -2.0779 -0.3181 0.5497 C 0 0 0 0 0 0 -3.1226 -1.2776 0.5240 C 0 0 0 0 0 0 -0.8890 -0.5294 1.2228 O 0 0 0 0 0 0 -0.6913 -1.7613 1.9014 C 0 0 0 0 0 0 -1.2134 1.9740 -0.1492 C 0 0 0 0 0 0 -1.5272 3.2830 -0.0774 C 0 0 0 0 0 0 0.0851 1.5100 -0.2878 N 0 0 0 0 0 0 1.1987 2.3376 -0.1964 N 0 0 0 0 0 0 2.3589 1.8632 0.2692 C 0 0 0 0 0 0 2.5005 0.6904 0.6262 O 0 0 0 0 0 0 3.5309 2.8385 0.3629 C 0 0 0 0 0 0 4.7747 2.0844 0.3037 N 0 0 0 0 0 0 5.7599 2.2886 -0.5722 C 0 0 0 0 0 0 5.8107 3.2716 -1.3078 O 0 0 0 0 0 0 6.8552 1.2611 -0.5634 C 0 0 0 0 0 0 6.5760 -0.1025 -0.3050 C 0 0 0 0 0 0 7.6143 -1.0557 -0.3185 C 0 0 0 0 0 0 8.9349 -0.6579 -0.5992 C 0 0 0 0 0 0 9.2180 0.6932 -0.8728 C 0 0 0 0 0 0 8.1811 1.6475 -0.8602 C 0 0 0 0 0 0 10.3337 -1.9467 -0.6160 Br 0 0 0 0 0 0 -7.0409 -0.9726 -0.4097 H 0 0 0 0 0 0 -6.3384 -1.6919 -1.8793 H 0 0 0 0 0 0 -7.1370 -2.7077 -0.6851 H 0 0 0 0 0 0 -5.3986 0.4183 -1.3819 H 0 0 0 0 0 0 -3.6174 2.0731 -1.3581 H 0 0 0 0 0 0 -3.0286 -2.2239 1.0325 H 0 0 0 0 0 0 0.2963 -1.7601 2.3628 H 0 0 0 0 0 0 -1.4256 -1.9019 2.6957 H 0 0 0 0 0 0 -0.7317 -2.6073 1.2140 H 0 0 0 0 0 0 -2.5534 3.6056 0.0213 H 0 0 0 0 0 0 -0.7811 4.0611 -0.1076 H 0 0 0 0 0 0 0.2463 0.5441 -0.0026 H 0 0 0 0 0 0 1.0700 3.2861 -0.5135 H 0 0 0 0 0 0 3.4628 3.5790 -0.4363 H 0 0 0 0 0 0 3.4788 3.3732 1.3112 H 0 0 0 0 0 0 4.7862 1.2286 0.8387 H 0 0 0 0 0 0 5.5654 -0.4319 -0.1074 H 0 0 0 0 0 0 7.3996 -2.0956 -0.1202 H 0 0 0 0 0 0 10.2307 0.9952 -1.0962 H 0 0 0 0 0 0 8.4027 2.6830 -1.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01953940 > -18.5976 > 5.5114e-05 > 1 > ZINC01953940-1927 $$$$ ZINC01959994 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5219 2.9966 -4.5380 C 0 0 0 0 0 0 -1.6836 3.3024 -5.2734 C 0 0 0 0 0 0 -2.5454 2.2734 -5.6936 C 0 0 0 0 0 0 -2.2476 0.9361 -5.3747 C 0 0 0 0 0 0 -1.0867 0.6273 -4.6393 C 0 0 0 0 0 0 -0.2083 1.6514 -4.2226 C 0 0 0 0 0 0 0.9339 1.2620 -3.4706 N 0 0 0 0 0 0 2.0674 1.9417 -3.2271 C 0 0 0 0 0 0 2.3128 3.0682 -3.6545 O 0 0 0 0 0 0 3.0958 1.2093 -2.3685 C 0 0 0 0 0 0 4.4090 1.9991 -2.1911 C 0 0 0 0 0 0 5.4359 1.2594 -1.3376 C 0 0 0 0 0 0 5.1968 0.1299 -0.9111 O 0 0 0 0 0 0 6.5781 1.9172 -1.0950 N 0 0 0 0 0 0 7.6082 1.4168 -0.3653 N 0 0 0 0 0 0 8.6519 2.1393 -0.1376 C 0 0 0 0 0 0 8.8240 3.5605 -0.4932 C 0 0 0 0 0 0 10.0379 3.9713 -1.1054 C 0 0 0 0 0 0 10.2526 5.3233 -1.4600 C 0 0 0 0 0 0 9.2314 6.2434 -1.1779 C 0 0 0 0 0 0 8.0565 5.8555 -0.5696 C 0 0 0 0 0 0 7.8194 4.5210 -0.2063 C 0 0 0 0 0 0 7.2506 6.9345 -0.4066 O 0 0 0 0 0 0 7.9583 8.0264 -0.9370 C 0 0 0 0 0 0 9.2001 7.5780 -1.4179 O 0 0 0 0 0 0 -4.1142 2.6884 -6.6855 Br 0 0 0 0 0 0 0.1086 3.8139 -4.2214 H 0 0 0 0 0 0 -1.9158 4.3293 -5.5137 H 0 0 0 0 0 0 -2.9130 0.1485 -5.6961 H 0 0 0 0 0 0 -0.8767 -0.4063 -4.4059 H 0 0 0 0 0 0 0.9151 0.3245 -3.1018 H 0 0 0 0 0 0 2.6525 1.0072 -1.3923 H 0 0 0 0 0 0 3.3081 0.2426 -2.8277 H 0 0 0 0 0 0 4.8535 2.2040 -3.1659 H 0 0 0 0 0 0 4.2013 2.9638 -1.7261 H 0 0 0 0 0 0 6.7169 2.8416 -1.4753 H 0 0 0 0 0 0 9.4954 1.6555 0.3565 H 0 0 0 0 0 0 10.8106 3.2448 -1.3148 H 0 0 0 0 0 0 11.1703 5.6423 -1.9320 H 0 0 0 0 0 0 6.8994 4.2475 0.2902 H 0 0 0 0 0 0 7.3880 8.4714 -1.7535 H 0 0 0 0 0 0 8.1153 8.7744 -0.1587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01959994 > 2.69042 > 9.66165e-05 > 1 > ZINC01959994-1928 $$$$ ZINC01959996 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8614 3.1023 0.2862 C 0 0 0 0 0 0 -3.2363 3.4077 0.2664 C 0 0 0 0 0 0 -4.1792 2.4043 -0.0202 C 0 0 0 0 0 0 -3.7474 1.0918 -0.2837 C 0 0 0 0 0 0 -2.3732 0.7833 -0.2645 C 0 0 0 0 0 0 -1.4172 1.7854 0.0103 C 0 0 0 0 0 0 -0.0507 1.3929 0.0275 N 0 0 0 0 0 0 1.0559 2.1506 -0.0596 C 0 0 0 0 0 0 1.0578 3.3733 -0.1896 O 0 0 0 0 0 0 2.3765 1.3861 -0.0060 C 0 0 0 0 0 0 3.6104 2.2977 -0.1682 C 0 0 0 0 0 0 4.9270 1.5253 -0.1447 C 0 0 0 0 0 0 4.9308 0.3023 -0.0046 O 0 0 0 0 0 0 6.0409 2.2586 -0.2843 N 0 0 0 0 0 0 7.2916 1.7392 -0.2868 N 0 0 0 0 0 0 8.2722 2.5576 -0.4296 C 0 0 0 0 0 0 9.6721 2.1059 -0.4474 C 0 0 0 0 0 0 10.0113 0.7305 -0.3059 C 0 0 0 0 0 0 11.3606 0.3080 -0.3244 C 0 0 0 0 0 0 12.3503 1.2889 -0.4867 C 0 0 0 0 0 0 12.0302 2.6230 -0.6243 C 0 0 0 0 0 0 10.6991 3.0686 -0.6093 C 0 0 0 0 0 0 13.1666 3.3512 -0.7648 O 0 0 0 0 0 0 14.2238 2.4272 -0.7110 C 0 0 0 0 0 0 13.6975 1.1367 -0.5362 O 0 0 0 0 0 0 -6.0353 2.8185 -0.0454 Br 0 0 0 0 0 0 -1.1683 3.8954 0.5231 H 0 0 0 0 0 0 -3.5689 4.4139 0.4742 H 0 0 0 0 0 0 -4.4742 0.3228 -0.5004 H 0 0 0 0 0 0 -2.0635 -0.2309 -0.4704 H 0 0 0 0 0 0 0.1180 0.4002 0.0656 H 0 0 0 0 0 0 2.4332 0.8552 0.9454 H 0 0 0 0 0 0 2.3723 0.6299 -0.7924 H 0 0 0 0 0 0 3.5469 2.8429 -1.1109 H 0 0 0 0 0 0 3.6293 3.0409 0.6301 H 0 0 0 0 0 0 5.9719 3.2584 -0.3957 H 0 0 0 0 0 0 8.0830 3.6264 -0.5431 H 0 0 0 0 0 0 9.2342 -0.0113 -0.1818 H 0 0 0 0 0 0 11.6232 -0.7340 -0.2175 H 0 0 0 0 0 0 10.4794 4.1202 -0.7195 H 0 0 0 0 0 0 14.7932 2.4670 -1.6405 H 0 0 0 0 0 0 14.8811 2.6702 0.1248 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01959996 > -2.27285 > 0.000128794 > 1 > ZINC01959996-1929 $$$$ ZINC01960481 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1614 3.3072 0.5201 C 0 0 0 0 0 0 -3.4782 1.8640 0.1641 C 0 0 0 0 0 0 -4.8251 1.4426 0.1501 C 0 0 0 0 0 0 -5.1538 0.1141 -0.1740 C 0 0 0 0 0 0 -4.1358 -0.8014 -0.4912 C 0 0 0 0 0 0 -2.7898 -0.3906 -0.4809 C 0 0 0 0 0 0 -2.4460 0.9417 -0.1434 C 0 0 0 0 0 0 -1.1037 1.4143 -0.1399 N 0 0 0 0 0 0 0.0452 0.7266 -0.0290 C 0 0 0 0 0 0 0.1214 -0.4934 0.1034 O 0 0 0 0 0 0 1.3164 1.5725 -0.0569 C 0 0 0 0 0 0 2.6024 0.7375 0.1127 C 0 0 0 0 0 0 3.8689 1.5873 0.0769 C 0 0 0 0 0 0 3.8105 2.8147 -0.0123 O 0 0 0 0 0 0 5.0338 0.9356 0.1477 N 0 0 0 0 0 0 6.2325 1.6376 0.1191 N 0 0 0 0 0 0 7.4736 1.0266 0.0319 C 0 0 0 0 0 0 7.6481 -0.3074 -0.0278 C 0 0 0 0 0 0 8.6100 1.9641 -0.0501 C 0 0 0 0 0 0 8.6472 3.1199 0.7637 C 0 0 0 0 0 0 9.7354 4.0119 0.6958 C 0 0 0 0 0 0 10.8025 3.7557 -0.1854 C 0 0 0 0 0 0 10.7804 2.6048 -0.9951 C 0 0 0 0 0 0 9.6917 1.7135 -0.9246 C 0 0 0 0 0 0 -7.1535 -0.4949 -0.1904 I 0 0 0 0 0 0 -2.6957 3.8162 -0.3241 H 0 0 0 0 0 0 -4.0639 3.8589 0.7849 H 0 0 0 0 0 0 -2.4849 3.3509 1.3744 H 0 0 0 0 0 0 -5.6189 2.1353 0.3882 H 0 0 0 0 0 0 -4.3866 -1.8203 -0.7462 H 0 0 0 0 0 0 -2.0366 -1.1176 -0.7446 H 0 0 0 0 0 0 -1.0018 2.4153 -0.1690 H 0 0 0 0 0 0 1.3510 2.1151 -1.0026 H 0 0 0 0 0 0 1.2547 2.3186 0.7367 H 0 0 0 0 0 0 2.5740 0.1988 1.0608 H 0 0 0 0 0 0 2.6650 -0.0120 -0.6775 H 0 0 0 0 0 0 5.1080 -0.0670 0.2271 H 0 0 0 0 0 0 6.1406 2.6447 0.0228 H 0 0 0 0 0 0 8.6378 -0.7334 -0.1085 H 0 0 0 0 0 0 6.8254 -1.0040 0.0052 H 0 0 0 0 0 0 7.8437 3.3224 1.4569 H 0 0 0 0 0 0 9.7524 4.8908 1.3238 H 0 0 0 0 0 0 11.6376 4.4393 -0.2380 H 0 0 0 0 0 0 11.5981 2.4048 -1.6722 H 0 0 0 0 0 0 9.6850 0.8389 -1.5581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC01960481 > -28.3959 > 0.000134698 > 1 > ZINC01960481-1930 $$$$ ZINC01964530 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.6992 -7.0238 1.2359 C 0 0 0 0 0 0 -7.7752 -6.9715 2.2982 C 0 0 0 0 0 0 -7.1996 -5.7408 2.6710 C 0 0 0 0 0 0 -7.5428 -4.5630 1.9815 C 0 0 0 0 0 0 -8.4615 -4.6140 0.9107 C 0 0 0 0 0 0 -9.0446 -5.8475 0.5422 C 0 0 0 0 0 0 -8.7936 -3.4193 0.2192 N 0 0 0 0 0 0 -7.9167 -2.7220 -0.5273 C 0 0 0 0 0 0 -6.7749 -3.0757 -0.8233 O 0 0 0 0 0 0 -8.6182 -1.5213 -0.9499 C 0 0 0 0 0 0 -9.8615 -1.6067 -0.4742 C 0 0 0 0 0 0 -9.9914 -2.8170 0.3012 C 0 0 0 0 0 0 -10.9855 -3.2328 0.8993 O 0 0 0 0 0 0 -11.1232 -0.4561 -0.7414 Cl 0 0 0 0 0 0 -8.1066 -0.5187 -1.7795 N 0 0 0 0 0 0 -6.8644 0.0107 -1.8225 C 0 0 0 0 0 0 -6.5141 0.7776 -2.9526 C 0 0 0 0 0 0 -5.2448 1.3811 -3.0459 C 0 0 0 0 0 0 -4.3060 1.2446 -2.0016 C 0 0 0 0 0 0 -4.6551 0.4768 -0.8668 C 0 0 0 0 0 0 -5.9262 -0.1231 -0.7729 C 0 0 0 0 0 0 -2.9489 1.8775 -2.1302 C 0 0 0 0 0 0 -2.4444 2.0871 -3.2313 O 0 0 0 0 0 0 -2.3743 2.2495 -0.9837 N 0 0 0 0 0 0 -1.0778 2.8931 -0.8611 C 0 0 0 0 0 0 -0.4235 2.4274 0.4433 C 0 0 1 0 0 0 -0.2157 1.3559 0.4008 H 0 0 0 0 0 0 0.8441 3.1870 0.8300 C 0 0 0 0 0 0 0.8426 3.1462 2.3536 C 0 0 0 0 0 0 -0.5179 2.5467 2.7182 C 0 0 0 0 0 0 -1.2933 2.6784 1.5363 O 0 0 0 0 0 0 -7.0034 -3.3788 2.3598 F 0 0 0 0 0 0 -9.1444 -7.9671 0.9530 H 0 0 0 0 0 0 -7.5107 -7.8739 2.8300 H 0 0 0 0 0 0 -6.4961 -5.6944 3.4888 H 0 0 0 0 0 0 -9.7562 -5.8974 -0.2695 H 0 0 0 0 0 0 -8.7846 -0.0285 -2.3444 H 0 0 0 0 0 0 -7.2098 0.9016 -3.7695 H 0 0 0 0 0 0 -4.9865 1.9520 -3.9271 H 0 0 0 0 0 0 -3.9521 0.3311 -0.0598 H 0 0 0 0 0 0 -6.1589 -0.6855 0.1184 H 0 0 0 0 0 0 -2.8682 2.0879 -0.1190 H 0 0 0 0 0 0 -1.2263 3.9735 -0.8578 H 0 0 0 0 0 0 -0.4322 2.6569 -1.7094 H 0 0 0 0 0 0 1.7394 2.7430 0.3938 H 0 0 0 0 0 0 0.7872 4.2232 0.4941 H 0 0 0 0 0 0 1.6574 2.5401 2.7509 H 0 0 0 0 0 0 0.9460 4.1530 2.7600 H 0 0 0 0 0 0 -0.4184 1.4887 2.9668 H 0 0 0 0 0 0 -0.9881 3.0512 3.5629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01964530 > 26_R_31_25_28_27 > 36.2139 > 8.71456e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC01964530-1931 $$$$ ZINC01964531 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.6840 0.6329 -8.0101 C 0 0 0 0 0 0 -7.3775 1.9642 -8.3545 C 0 0 0 0 0 0 -6.4959 2.7144 -7.5513 C 0 0 0 0 0 0 -5.9170 2.1350 -6.4068 C 0 0 0 0 0 0 -6.2149 0.7982 -6.0650 C 0 0 0 0 0 0 -7.1057 0.0486 -6.8662 C 0 0 0 0 0 0 -5.6205 0.2231 -4.9114 N 0 0 0 0 0 0 -6.2942 -0.0439 -3.7785 C 0 0 0 0 0 0 -7.5007 0.1219 -3.5965 O 0 0 0 0 0 0 -5.3097 -0.5545 -2.8392 C 0 0 0 0 0 0 -4.1250 -0.5115 -3.4509 C 0 0 0 0 0 0 -4.3042 -0.0283 -4.7989 C 0 0 0 0 0 0 -3.4510 0.0975 -5.6793 O 0 0 0 0 0 0 -2.6122 -0.9640 -2.7481 Cl 0 0 0 0 0 0 -5.5558 -0.9261 -1.5142 N 0 0 0 0 0 0 -6.6165 -1.5783 -0.9913 C 0 0 0 0 0 0 -6.8029 -1.5253 0.4055 C 0 0 0 0 0 0 -7.8742 -2.2079 1.0150 C 0 0 0 0 0 0 -8.7788 -2.9620 0.2330 C 0 0 0 0 0 0 -8.5737 -3.0419 -1.1604 C 0 0 0 0 0 0 -7.5037 -2.3574 -1.7687 C 0 0 0 0 0 0 -9.9181 -3.7106 0.8636 C 0 0 0 0 0 0 -10.3319 -4.7641 0.3847 O 0 0 0 0 0 0 -10.4722 -3.1233 1.9272 N 0 0 0 0 0 0 -11.5897 -3.6460 2.6950 C 0 0 0 0 0 0 -11.3444 -3.3518 4.1782 C 0 0 2 0 0 0 -10.4678 -3.8987 4.5323 H 0 0 0 0 0 0 -12.5363 -3.6355 5.0913 C 0 0 0 0 0 0 -12.3992 -2.6034 6.2045 C 0 0 0 0 0 0 -11.2416 -1.7090 5.7554 C 0 0 0 0 0 0 -11.1177 -1.9629 4.3643 O 0 0 0 0 0 0 -5.0872 2.8681 -5.6261 F 0 0 0 0 0 0 -8.3647 0.0593 -8.6231 H 0 0 0 0 0 0 -7.8215 2.4122 -9.2316 H 0 0 0 0 0 0 -6.2631 3.7372 -7.8069 H 0 0 0 0 0 0 -7.3499 -0.9718 -6.6079 H 0 0 0 0 0 0 -4.7853 -0.8008 -0.8740 H 0 0 0 0 0 0 -6.1283 -0.9531 1.0256 H 0 0 0 0 0 0 -7.9876 -2.1542 2.0880 H 0 0 0 0 0 0 -9.2442 -3.6336 -1.7681 H 0 0 0 0 0 0 -7.3779 -2.4519 -2.8360 H 0 0 0 0 0 0 -10.1043 -2.2359 2.2353 H 0 0 0 0 0 0 -12.5025 -3.1598 2.3490 H 0 0 0 0 0 0 -11.7179 -4.7195 2.5425 H 0 0 0 0 0 0 -13.4750 -3.4742 4.5597 H 0 0 0 0 0 0 -12.5344 -4.6613 5.4612 H 0 0 0 0 0 0 -13.3198 -2.0263 6.2998 H 0 0 0 0 0 0 -12.1909 -3.0622 7.1716 H 0 0 0 0 0 0 -11.4232 -0.6524 5.9549 H 0 0 0 0 0 0 -10.3159 -1.9957 6.2573 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01964531 > 26_S_31_25_28_27 > 36.6859 > 9.72516e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC01964531-1932 $$$$ ZINC01966590 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.3518 11.9600 3.7977 C 0 0 0 0 0 0 0.4857 12.3937 2.6484 C 0 0 0 0 0 0 -0.4149 13.4331 2.7137 C 0 0 0 0 0 0 -1.2523 13.6625 1.1974 S 0 0 0 0 0 0 -0.3854 12.3476 0.4623 C 0 0 0 0 0 0 0.4904 11.7819 1.3512 C 0 0 0 0 0 0 1.3014 10.6351 0.8476 C 0 0 0 0 0 0 2.1000 10.0191 1.5598 O 0 0 0 0 0 0 1.0786 10.3120 -0.4514 N 0 0 0 0 0 0 0.1192 10.9879 -1.2469 C 0 0 0 0 0 0 -0.6141 11.9887 -0.8478 N 0 0 0 0 0 0 1.8757 9.2611 -1.1004 C 0 0 0 0 0 0 1.0592 7.9796 -1.2211 C 0 0 0 0 0 0 0.2842 7.8446 -2.1653 O 0 0 0 0 0 0 1.2335 7.0712 -0.2515 N 0 0 0 0 0 0 0.5774 5.8899 -0.2015 N 0 0 0 0 0 0 0.7947 5.1363 0.8150 C 0 0 0 0 0 0 0.1364 3.8347 0.9704 C 0 0 0 0 0 0 0.3355 2.9925 2.0323 C 0 0 0 0 0 0 -0.4495 1.8662 1.8352 N 0 0 0 0 0 0 -0.4863 1.0888 2.4778 H 0 0 0 0 0 0 -1.1635 1.9605 0.6537 C 0 0 0 0 0 0 -0.8087 3.2167 0.0738 C 0 0 0 0 0 0 -1.4199 3.5488 -1.1606 C 0 0 0 0 0 0 -2.3353 2.6760 -1.7844 C 0 0 0 0 0 0 -2.6637 1.4444 -1.1870 C 0 0 0 0 0 0 -2.0750 1.0839 0.0390 C 0 0 0 0 0 0 -0.7205 14.3182 3.8774 C 0 0 0 0 0 0 2.4084 12.0190 3.5357 H 0 0 0 0 0 0 1.2047 12.5732 4.6860 H 0 0 0 0 0 0 1.1414 10.9278 4.0780 H 0 0 0 0 0 0 0.0370 10.5989 -2.2638 H 0 0 0 0 0 0 2.8163 9.0603 -0.5846 H 0 0 0 0 0 0 2.1678 9.5791 -2.1026 H 0 0 0 0 0 0 1.8572 7.2704 0.5177 H 0 0 0 0 0 0 1.4843 5.4519 1.5996 H 0 0 0 0 0 0 0.9659 3.1021 2.9042 H 0 0 0 0 0 0 -1.1785 4.4914 -1.6313 H 0 0 0 0 0 0 -2.7864 2.9567 -2.7262 H 0 0 0 0 0 0 -3.3665 0.7798 -1.6700 H 0 0 0 0 0 0 -2.3249 0.1409 0.5000 H 0 0 0 0 0 0 -1.4888 15.0497 3.6257 H 0 0 0 0 0 0 -1.0816 13.7345 4.7242 H 0 0 0 0 0 0 0.1684 14.8645 4.1931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01966590 > -9.69921 > 6.96907e-05 > 1 > ZINC01966590-1933 $$$$ ZINC01966650 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.8152 -0.7107 2.8966 C 0 0 0 0 0 0 -2.7357 0.2944 2.4696 C 0 0 1 0 0 0 -2.5557 0.9690 3.3084 H 0 0 0 0 0 0 -1.3944 -0.4078 2.1601 C 0 0 0 0 0 0 -0.2701 0.5823 1.7917 C 0 0 0 0 0 0 -0.7381 1.6591 0.8503 C 0 0 0 0 0 0 -2.0727 1.8995 0.6408 C 0 0 0 0 0 0 -2.3374 3.2149 -0.4744 S 0 0 0 0 0 0 -0.6220 3.4471 -0.6693 C 0 0 0 0 0 0 0.0845 2.5566 0.0971 C 0 0 0 0 0 0 1.5695 2.6519 0.0357 C 0 0 0 0 0 0 2.3106 1.8840 0.6563 O 0 0 0 0 0 0 2.0391 3.6308 -0.7786 N 0 0 0 0 0 0 1.1780 4.4701 -1.5303 C 0 0 0 0 0 0 -0.1245 4.4233 -1.5044 N 0 0 0 0 0 0 3.4839 3.8827 -0.8781 C 0 0 0 0 0 0 4.0271 3.2621 -2.1597 C 0 0 0 0 0 0 3.9488 3.8848 -3.2158 O 0 0 0 0 0 0 4.5337 2.0279 -2.0425 N 0 0 0 0 0 0 4.9869 1.2804 -3.0791 N 0 0 0 0 0 0 5.2856 0.0395 -2.8904 C 0 0 0 0 0 0 5.0672 -0.7329 -1.6503 C 0 0 0 0 0 0 6.0957 -1.5765 -1.1794 C 0 0 0 0 0 0 5.9208 -2.3226 0.0027 C 0 0 0 0 0 0 4.7132 -2.2376 0.7196 C 0 0 0 0 0 0 3.6729 -1.4140 0.2481 C 0 0 0 0 0 0 3.8469 -0.6733 -0.9367 C 0 0 0 0 0 0 4.5608 -2.9586 1.8652 O 0 0 0 0 0 0 -3.2009 1.1554 1.2752 C 0 0 0 0 0 0 -4.0311 -1.4255 2.1018 H 0 0 0 0 0 0 -3.5026 -1.2753 3.7756 H 0 0 0 0 0 0 -4.7466 -0.2024 3.1482 H 0 0 0 0 0 0 -1.0773 -1.0273 2.9995 H 0 0 0 0 0 0 -1.5480 -1.0871 1.3203 H 0 0 0 0 0 0 0.5652 0.0293 1.3621 H 0 0 0 0 0 0 0.1109 1.0460 2.7022 H 0 0 0 0 0 0 1.7042 5.1933 -2.1566 H 0 0 0 0 0 0 3.6805 4.9559 -0.9018 H 0 0 0 0 0 0 4.0392 3.5122 -0.0145 H 0 0 0 0 0 0 4.5320 1.5690 -1.1412 H 0 0 0 0 0 0 5.7525 -0.4933 -3.7197 H 0 0 0 0 0 0 7.0313 -1.6484 -1.7157 H 0 0 0 0 0 0 6.7161 -2.9596 0.3626 H 0 0 0 0 0 0 2.7368 -1.3410 0.7822 H 0 0 0 0 0 0 3.0308 -0.0621 -1.2954 H 0 0 0 0 0 0 3.7277 -2.8307 2.2918 H 0 0 0 0 0 0 -3.9757 1.8531 1.5955 H 0 0 0 0 0 0 -3.6582 0.5179 0.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01966650 > 2_S_29_4_1_3 > -9.2437 > 8.64701e-05 > 1 > 2_S_29_4_1_3 > 2_S_29_4_1_3 > ZINC01966650-1934 $$$$ ZINC01966651 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.3147 -0.3181 0.0594 C 0 0 0 0 0 0 4.9152 0.2302 -0.2545 C 0 0 1 0 0 0 4.8186 0.3009 -1.3393 H 0 0 0 0 0 0 3.8055 -0.7273 0.2351 C 0 0 0 0 0 0 2.3875 -0.2367 -0.1240 C 0 0 0 0 0 0 2.2098 1.2377 0.1205 C 0 0 0 0 0 0 3.2850 2.0684 0.3134 C 0 0 0 0 0 0 2.8007 3.7278 0.5486 S 0 0 0 0 0 0 1.1194 3.3013 0.3883 C 0 0 0 0 0 0 0.9725 1.9571 0.1608 C 0 0 0 0 0 0 -0.4199 1.4556 -0.0114 C 0 0 0 0 0 0 -0.6805 0.2637 -0.2003 O 0 0 0 0 0 0 -1.3784 2.4127 0.0719 N 0 0 0 0 0 0 -1.0716 3.7727 0.3320 C 0 0 0 0 0 0 0.1297 4.2543 0.4871 N 0 0 0 0 0 0 -2.7889 2.0701 -0.1615 C 0 0 0 0 0 0 -3.5403 1.9966 1.1630 C 0 0 0 0 0 0 -3.9517 3.0322 1.6814 O 0 0 0 0 0 0 -3.6900 0.7752 1.6945 N 0 0 0 0 0 0 -4.3184 0.5356 2.8689 N 0 0 0 0 0 0 -4.3397 -0.6789 3.2889 C 0 0 0 0 0 0 -4.9921 -1.0588 4.5520 C 0 0 0 0 0 0 -5.6288 -0.1011 5.3762 C 0 0 0 0 0 0 -6.2459 -0.4914 6.5811 C 0 0 0 0 0 0 -6.2314 -1.8442 6.9719 C 0 0 0 0 0 0 -5.6005 -2.8030 6.1585 C 0 0 0 0 0 0 -4.9834 -2.4124 4.9540 C 0 0 0 0 0 0 -6.8241 -2.2361 8.1343 O 0 0 0 0 0 0 4.7178 1.6492 0.3214 C 0 0 0 0 0 0 6.4663 -1.2961 -0.3983 H 0 0 0 0 0 0 7.0907 0.3462 -0.3223 H 0 0 0 0 0 0 6.4685 -0.4263 1.1336 H 0 0 0 0 0 0 3.8785 -0.8121 1.3204 H 0 0 0 0 0 0 3.9563 -1.7325 -0.1598 H 0 0 0 0 0 0 1.6563 -0.8140 0.4424 H 0 0 0 0 0 0 2.1908 -0.4500 -1.1752 H 0 0 0 0 0 0 -1.9496 4.4191 0.3899 H 0 0 0 0 0 0 -3.2606 2.8334 -0.7826 H 0 0 0 0 0 0 -2.9146 1.1394 -0.7175 H 0 0 0 0 0 0 -3.2873 -0.0264 1.2299 H 0 0 0 0 0 0 -3.8640 -1.4698 2.7063 H 0 0 0 0 0 0 -5.6473 0.9411 5.0889 H 0 0 0 0 0 0 -6.7255 0.2574 7.1940 H 0 0 0 0 0 0 -5.5901 -3.8405 6.4602 H 0 0 0 0 0 0 -4.5035 -3.1629 4.3429 H 0 0 0 0 0 0 -7.2190 -1.5282 8.6196 H 0 0 0 0 0 0 5.3205 2.3671 -0.2362 H 0 0 0 0 0 0 5.0774 1.6821 1.3505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01966651 > 2_S_29_4_1_3 > -12.7876 > 0.000229538 > 1 > 2_S_29_4_1_3 > 2_S_29_4_1_3 > ZINC01966651-1935 $$$$ ZINC01966652 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.6077 2.3151 2.4472 C 0 0 0 0 0 0 0.4217 1.5119 1.8940 C 0 0 2 0 0 0 -0.1806 2.1839 1.2802 H 0 0 0 0 0 0 -0.4929 0.9939 3.0268 C 0 0 0 0 0 0 -1.7309 0.2383 2.5007 C 0 0 0 0 0 0 -1.3948 -0.7023 1.3752 C 0 0 0 0 0 0 -0.2009 -0.6221 0.7038 C 0 0 0 0 0 0 -0.0815 -1.8083 -0.5703 S 0 0 0 0 0 0 -1.6653 -2.4290 -0.1949 C 0 0 0 0 0 0 -2.2274 -1.7411 0.8492 C 0 0 0 0 0 0 -3.5954 -2.1565 1.2651 C 0 0 0 0 0 0 -4.2218 -1.5789 2.1584 O 0 0 0 0 0 0 -4.1082 -3.1967 0.5604 N 0 0 0 0 0 0 -3.4057 -3.8075 -0.5095 C 0 0 0 0 0 0 -2.2116 -3.4717 -0.9106 N 0 0 0 0 0 0 -5.4211 -3.7557 0.9133 C 0 0 0 0 0 0 -6.4771 -3.2394 -0.0568 C 0 0 0 0 0 0 -6.6535 -3.8183 -1.1259 O 0 0 0 0 0 0 -7.1297 -2.1336 0.3242 N 0 0 0 0 0 0 -8.0423 -1.4783 -0.4355 N 0 0 0 0 0 0 -8.4787 -0.3244 -0.0577 C 0 0 0 0 0 0 -7.9888 0.4606 1.0937 C 0 0 0 0 0 0 -8.9254 1.0749 1.9520 C 0 0 0 0 0 0 -8.4900 1.8254 3.0619 C 0 0 0 0 0 0 -7.1147 1.9743 3.3186 C 0 0 0 0 0 0 -6.1712 1.3821 2.4572 C 0 0 0 0 0 0 -6.6077 0.6376 1.3447 C 0 0 0 0 0 0 -6.7082 2.6957 4.4002 O 0 0 0 0 0 0 0.8925 0.3541 0.9871 C 0 0 0 0 0 0 2.2267 2.7069 1.6393 H 0 0 0 0 0 0 1.2666 3.1644 3.0398 H 0 0 0 0 0 0 2.2437 1.6993 3.0841 H 0 0 0 0 0 0 -0.8097 1.8110 3.6758 H 0 0 0 0 0 0 0.0873 0.3149 3.6534 H 0 0 0 0 0 0 -2.4689 0.9610 2.1518 H 0 0 0 0 0 0 -2.1997 -0.2981 3.3263 H 0 0 0 0 0 0 -3.9571 -4.6161 -0.9938 H 0 0 0 0 0 0 -5.3973 -4.8451 0.8537 H 0 0 0 0 0 0 -5.7134 -3.5344 1.9414 H 0 0 0 0 0 0 -6.9016 -1.6964 1.2073 H 0 0 0 0 0 0 -9.2933 0.1147 -0.6349 H 0 0 0 0 0 0 -9.9852 0.9648 1.7719 H 0 0 0 0 0 0 -9.2128 2.2854 3.7205 H 0 0 0 0 0 0 -5.1113 1.4900 2.6355 H 0 0 0 0 0 0 -5.8703 0.2067 0.6822 H 0 0 0 0 0 0 -5.7704 2.7300 4.5087 H 0 0 0 0 0 0 1.7119 -0.1809 1.4685 H 0 0 0 0 0 0 1.2927 0.7490 0.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01966652 > 2_R_29_4_1_3 > -9.2617 > 9.38541e-05 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC01966652-1936 $$$$ ZINC01966653 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.9622 2.6157 -1.2228 C 0 0 0 0 0 0 1.6460 1.8380 -1.0795 C 0 0 2 0 0 0 1.0286 2.0608 -1.9515 H 0 0 0 0 0 0 0.8490 2.2918 0.1643 C 0 0 0 0 0 0 -0.5108 1.5757 0.3000 C 0 0 0 0 0 0 -0.4137 0.1001 0.0211 C 0 0 0 0 0 0 0.6821 -0.4428 -0.6016 C 0 0 0 0 0 0 0.5249 -2.1657 -0.8264 S 0 0 0 0 0 0 -1.0422 -2.1619 -0.0655 C 0 0 0 0 0 0 -1.3980 -0.8954 0.3209 C 0 0 0 0 0 0 -2.7290 -0.7435 0.9730 C 0 0 0 0 0 0 -3.1771 0.3512 1.3265 O 0 0 0 0 0 0 -3.4161 -1.9033 1.1287 N 0 0 0 0 0 0 -2.9180 -3.1480 0.6660 C 0 0 0 0 0 0 -1.7661 -3.3246 0.0818 N 0 0 0 0 0 0 -4.7040 -1.9110 1.8373 C 0 0 0 0 0 0 -5.8533 -2.0142 0.8410 C 0 0 0 0 0 0 -6.1803 -3.1175 0.4094 O 0 0 0 0 0 0 -6.4321 -0.8603 0.4801 N 0 0 0 0 0 0 -7.4532 -0.7726 -0.4035 N 0 0 0 0 0 0 -7.8751 0.4043 -0.7015 C 0 0 0 0 0 0 -8.9782 0.6232 -1.6506 C 0 0 0 0 0 0 -9.6317 -0.4559 -2.2912 C 0 0 0 0 0 0 -10.6851 -0.2188 -3.1961 C 0 0 0 0 0 0 -11.0942 1.1010 -3.4679 C 0 0 0 0 0 0 -10.4500 2.1799 -2.8355 C 0 0 0 0 0 0 -9.3965 1.9424 -1.9309 C 0 0 0 0 0 0 -12.1115 1.3453 -4.3406 O 0 0 0 0 0 0 1.8855 0.3127 -1.0595 C 0 0 0 0 0 0 3.4994 2.3146 -2.1228 H 0 0 0 0 0 0 2.7802 3.6885 -1.2933 H 0 0 0 0 0 0 3.6205 2.4454 -0.3702 H 0 0 0 0 0 0 0.6952 3.3714 0.1557 H 0 0 0 0 0 0 1.4448 2.0760 1.0524 H 0 0 0 0 0 0 -1.2216 2.0237 -0.3951 H 0 0 0 0 0 0 -0.9115 1.7556 1.2980 H 0 0 0 0 0 0 -3.5938 -3.9868 0.8446 H 0 0 0 0 0 0 -4.7544 -2.7679 2.5111 H 0 0 0 0 0 0 -4.8410 -1.0400 2.4805 H 0 0 0 0 0 0 -6.0795 0.0129 0.8462 H 0 0 0 0 0 0 -7.4140 1.2839 -0.2487 H 0 0 0 0 0 0 -9.3278 -1.4743 -2.0924 H 0 0 0 0 0 0 -11.1688 -1.0582 -3.6733 H 0 0 0 0 0 0 -10.7650 3.1918 -3.0455 H 0 0 0 0 0 0 -8.9136 2.7836 -1.4555 H 0 0 0 0 0 0 -12.4835 0.5652 -4.7221 H 0 0 0 0 0 0 2.7119 0.0787 -0.3873 H 0 0 0 0 0 0 2.1892 -0.0318 -2.0488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01966653 > 2_R_29_4_1_3 > -12.8048 > 0.000108284 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC01966653-1937 $$$$ ZINC01967454 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8175 7.6024 2.0931 C 0 0 0 0 0 0 -4.2948 6.3507 2.7681 C 0 0 0 0 0 0 -3.5301 6.4463 3.9484 C 0 0 0 0 0 0 -3.0387 5.2811 4.5668 C 0 0 0 0 0 0 -3.3189 4.0176 4.0106 C 0 0 0 0 0 0 -4.1019 3.9099 2.8409 C 0 0 0 0 0 0 -4.5706 5.0850 2.2108 C 0 0 0 0 0 0 -4.3031 2.6612 2.3734 N 0 0 0 0 0 0 -5.1374 2.1846 1.3596 C 0 0 0 0 0 0 -4.8789 1.1815 0.5222 C 0 0 0 0 0 0 -6.0215 0.9697 -0.3315 C 0 0 0 0 0 0 -6.1362 0.1387 -1.2349 O 0 0 0 0 0 0 -6.9471 1.8666 0.0695 N 0 0 0 0 0 0 -6.4976 2.6209 1.0971 C 0 0 0 0 0 0 -7.1324 3.4915 1.6952 O 0 0 0 0 0 0 -8.2468 1.9974 -0.5192 C 0 0 0 0 0 0 -9.4047 2.0551 0.2919 C 0 0 0 0 0 0 -10.6815 2.1861 -0.2876 C 0 0 0 0 0 0 -10.8310 2.2609 -1.6925 C 0 0 0 0 0 0 -9.6749 2.2015 -2.5017 C 0 0 0 0 0 0 -8.3974 2.0717 -1.9240 C 0 0 0 0 0 0 -12.1688 2.4000 -2.3381 C 0 0 0 0 0 0 -12.3298 2.4780 -3.5575 O 0 0 0 0 0 0 -13.1843 2.4267 -1.4442 O 0 0 0 0 0 0 -14.5319 2.5680 -1.8732 C 0 0 0 0 0 0 -15.1635 1.1789 -2.0461 C 0 0 0 0 0 0 -15.2703 3.4071 -0.8233 C 0 0 0 0 0 0 -3.4116 0.2697 0.4624 Cl 0 0 0 0 0 0 -2.8267 2.8813 4.5948 O 0 0 0 0 0 0 -4.1532 7.8994 1.2812 H 0 0 0 0 0 0 -4.8897 8.4304 2.7989 H 0 0 0 0 0 0 -5.8113 7.4291 1.6782 H 0 0 0 0 0 0 -3.3120 7.4127 4.3802 H 0 0 0 0 0 0 -2.4452 5.3707 5.4642 H 0 0 0 0 0 0 -5.1412 5.0346 1.2971 H 0 0 0 0 0 0 -3.6911 2.0073 2.8487 H 0 0 0 0 0 0 -9.3254 2.0038 1.3687 H 0 0 0 0 0 0 -11.5426 2.2301 0.3634 H 0 0 0 0 0 0 -9.7642 2.2537 -3.5779 H 0 0 0 0 0 0 -7.5354 2.0262 -2.5747 H 0 0 0 0 0 0 -14.5766 3.1037 -2.8231 H 0 0 0 0 0 0 -14.6362 0.6018 -2.8063 H 0 0 0 0 0 0 -15.1341 0.6106 -1.1160 H 0 0 0 0 0 0 -16.2048 1.2580 -2.3587 H 0 0 0 0 0 0 -14.8109 4.3903 -0.7182 H 0 0 0 0 0 0 -16.3128 3.5583 -1.1039 H 0 0 0 0 0 0 -15.2524 2.9251 0.1546 H 0 0 0 0 0 0 -2.3597 3.0528 5.3977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01967454 > 45.3879 > 6.33261e-05 > 1 > ZINC01967454-1938 $$$$ ZINC01967543 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9336 2.2542 2.0751 C 0 0 0 0 0 0 4.8932 1.3288 1.4324 C 0 0 0 0 0 0 3.4923 1.9556 1.3886 C 0 0 0 0 0 0 2.4552 1.0267 0.7451 C 0 0 0 0 0 0 1.1934 1.6701 0.7402 O 0 0 0 0 0 0 0.1285 1.0328 0.2174 C 0 0 0 0 0 0 0.1858 -0.0989 -0.2673 O 0 0 0 0 0 0 -1.1251 1.8387 0.2859 C 0 0 0 0 0 0 -1.1494 3.1406 0.8393 C 0 0 0 0 0 0 -2.3491 3.8763 0.8893 C 0 0 0 0 0 0 -3.5528 3.3288 0.3859 C 0 0 0 0 0 0 -3.5274 2.0266 -0.1669 C 0 0 0 0 0 0 -2.3271 1.2920 -0.2149 C 0 0 0 0 0 0 -4.7735 4.0775 0.4341 N 0 0 0 0 0 0 -4.8942 5.3632 0.0350 C 0 0 0 0 0 0 -3.9892 6.0839 -0.3891 O 0 0 0 0 0 0 -6.2886 5.7212 0.2259 C 0 0 0 0 0 0 -6.8950 4.6634 0.7624 C 0 0 0 0 0 0 -5.9451 3.5860 0.8899 C 0 0 0 0 0 0 -6.1536 2.4535 1.3302 O 0 0 0 0 0 0 -8.5551 4.5857 1.2376 Cl 0 0 0 0 0 0 -6.8549 6.9754 -0.0135 N 0 0 0 0 0 0 -6.6536 7.8635 -1.0079 C 0 0 0 0 0 0 -5.9460 7.5837 -2.1990 C 0 0 0 0 0 0 -5.8068 8.5755 -3.1895 C 0 0 0 0 0 0 -6.3849 9.8459 -3.0045 C 0 0 0 0 0 0 -7.1117 10.1235 -1.8311 C 0 0 0 0 0 0 -7.2509 9.1320 -0.8395 C 0 0 0 0 0 0 -7.9744 9.3865 0.2946 O 0 0 0 0 0 0 6.0256 3.1903 1.5232 H 0 0 0 0 0 0 5.6659 2.4968 3.1040 H 0 0 0 0 0 0 6.9166 1.7824 2.0918 H 0 0 0 0 0 0 4.8564 0.3895 1.9861 H 0 0 0 0 0 0 5.2127 1.0763 0.4203 H 0 0 0 0 0 0 3.5279 2.8939 0.8334 H 0 0 0 0 0 0 3.1713 2.2065 2.4004 H 0 0 0 0 0 0 2.3891 0.0902 1.3011 H 0 0 0 0 0 0 2.7484 0.7825 -0.2771 H 0 0 0 0 0 0 -0.2492 3.5923 1.2304 H 0 0 0 0 0 0 -2.3324 4.8694 1.3159 H 0 0 0 0 0 0 -4.4286 1.5748 -0.5569 H 0 0 0 0 0 0 -2.3340 0.2978 -0.6399 H 0 0 0 0 0 0 -7.5714 7.3143 0.6190 H 0 0 0 0 0 0 -5.5050 6.6156 -2.3757 H 0 0 0 0 0 0 -5.2555 8.3576 -4.0929 H 0 0 0 0 0 0 -6.2761 10.6045 -3.7663 H 0 0 0 0 0 0 -7.5603 11.0977 -1.7059 H 0 0 0 0 0 0 -8.2909 10.2755 0.3395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC01967543 > 47.5442 > 6.08983e-05 > 1 > ZINC01967543-1939 $$$$ ZINC01967545 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2829 18.9451 -0.4064 C 0 0 0 0 0 0 3.4381 17.9950 -0.0677 C 0 0 0 0 0 0 3.0357 16.5167 -0.1687 C 0 0 0 0 0 0 4.1940 15.5703 0.1709 C 0 0 0 0 0 0 3.7492 14.2304 0.0567 O 0 0 0 0 0 0 4.6076 13.2250 0.3126 C 0 0 0 0 0 0 5.7804 13.4025 0.6472 O 0 0 0 0 0 0 3.9914 11.8761 0.1495 C 0 0 0 0 0 0 4.7777 10.7247 0.3743 C 0 0 0 0 0 0 4.2267 9.4369 0.2308 C 0 0 0 0 0 0 2.8722 9.2710 -0.1429 C 0 0 0 0 0 0 2.0845 10.4243 -0.3701 C 0 0 0 0 0 0 2.6370 11.7114 -0.2248 C 0 0 0 0 0 0 2.3100 7.9609 -0.2871 N 0 0 0 0 0 0 1.1314 7.5756 0.2507 C 0 0 0 0 0 0 0.3649 8.2796 0.9097 O 0 0 0 0 0 0 0.9529 6.1792 -0.1102 C 0 0 0 0 0 0 1.9958 5.8354 -0.8644 C 0 0 0 0 0 0 2.8917 6.9596 -0.9803 C 0 0 0 0 0 0 3.9615 7.0023 -1.5907 O 0 0 0 0 0 0 2.2392 4.2898 -1.5988 Cl 0 0 0 0 0 0 -0.1534 5.3784 0.1941 N 0 0 0 0 0 0 -0.9294 5.3513 1.3015 C 0 0 0 0 0 0 -2.1717 4.6879 1.2138 C 0 0 0 0 0 0 -3.0168 4.5948 2.3366 C 0 0 0 0 0 0 -2.6239 5.1599 3.5636 C 0 0 0 0 0 0 -1.3836 5.8140 3.6688 C 0 0 0 0 0 0 -0.5343 5.8994 2.5463 C 0 0 0 0 0 0 -1.0137 6.3582 4.8640 O 0 0 0 0 0 0 2.5986 19.9858 -0.3260 H 0 0 0 0 0 0 1.9246 18.7861 -1.4241 H 0 0 0 0 0 0 1.4407 18.8020 0.2715 H 0 0 0 0 0 0 3.7957 18.2087 0.9406 H 0 0 0 0 0 0 4.2751 18.1929 -0.7389 H 0 0 0 0 0 0 2.6798 16.3020 -1.1771 H 0 0 0 0 0 0 2.2001 16.3178 0.5036 H 0 0 0 0 0 0 4.5490 15.7556 1.1859 H 0 0 0 0 0 0 5.0322 15.7395 -0.5068 H 0 0 0 0 0 0 5.8162 10.8255 0.6583 H 0 0 0 0 0 0 4.8602 8.5792 0.4080 H 0 0 0 0 0 0 1.0454 10.3346 -0.6546 H 0 0 0 0 0 0 2.0045 12.5690 -0.4034 H 0 0 0 0 0 0 -0.3408 4.6321 -0.4603 H 0 0 0 0 0 0 -2.4957 4.2497 0.2809 H 0 0 0 0 0 0 -3.9692 4.0917 2.2575 H 0 0 0 0 0 0 -3.2731 5.0925 4.4250 H 0 0 0 0 0 0 0.4235 6.3822 2.6547 H 0 0 0 0 0 0 -0.2488 6.9111 4.8113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01967545 > 60.096 > 6.0418e-05 > 1 > ZINC01967545-1940 $$$$ ZINC01967775 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8409 1.3228 1.6677 C 0 0 0 0 0 0 3.4408 1.9416 1.5896 C 0 0 0 0 0 0 2.4337 1.0249 0.8848 C 0 0 0 0 0 0 1.1697 1.6625 0.8519 O 0 0 0 0 0 0 0.1275 1.0347 0.2745 C 0 0 0 0 0 0 0.2080 -0.0834 -0.2377 O 0 0 0 0 0 0 -1.1321 1.8329 0.3196 C 0 0 0 0 0 0 -1.1832 3.1194 0.9061 C 0 0 0 0 0 0 -2.3879 3.8482 0.9327 C 0 0 0 0 0 0 -3.5698 3.3090 0.3721 C 0 0 0 0 0 0 -3.5177 2.0222 -0.2138 C 0 0 0 0 0 0 -2.3126 1.2945 -0.2383 C 0 0 0 0 0 0 -4.7955 4.0507 0.3964 N 0 0 0 0 0 0 -4.9088 5.3461 0.0276 C 0 0 0 0 0 0 -3.9931 6.0820 -0.3445 O 0 0 0 0 0 0 -6.3111 5.6926 0.1778 C 0 0 0 0 0 0 -6.9305 4.6182 0.6639 C 0 0 0 0 0 0 -5.9800 3.5420 0.7967 C 0 0 0 0 0 0 -6.1980 2.3972 1.1991 O 0 0 0 0 0 0 -8.6061 4.5204 1.0771 Cl 0 0 0 0 0 0 -6.8752 6.9503 -0.0483 N 0 0 0 0 0 0 -6.6434 7.8655 -1.0109 C 0 0 0 0 0 0 -5.8922 7.6209 -2.1829 C 0 0 0 0 0 0 -5.7231 8.6394 -3.1411 C 0 0 0 0 0 0 -6.3144 9.9017 -2.9432 C 0 0 0 0 0 0 -7.0841 10.1447 -1.7897 C 0 0 0 0 0 0 -7.2532 9.1264 -0.8304 C 0 0 0 0 0 0 -8.0181 9.3473 0.2834 O 0 0 0 0 0 0 5.2387 1.1202 0.6727 H 0 0 0 0 0 0 5.5357 1.9945 2.1726 H 0 0 0 0 0 0 4.8265 0.3830 2.2208 H 0 0 0 0 0 0 3.4947 2.8950 1.0627 H 0 0 0 0 0 0 3.0863 2.1645 2.5966 H 0 0 0 0 0 0 2.3532 0.0735 1.4131 H 0 0 0 0 0 0 2.7648 0.8095 -0.1323 H 0 0 0 0 0 0 -0.3000 3.5645 1.3410 H 0 0 0 0 0 0 -2.3918 4.8296 1.3859 H 0 0 0 0 0 0 -4.4020 1.5770 -0.6477 H 0 0 0 0 0 0 -2.2988 0.3121 -0.6896 H 0 0 0 0 0 0 -7.6157 7.2690 0.5669 H 0 0 0 0 0 0 -5.4399 6.6598 -2.3693 H 0 0 0 0 0 0 -5.1387 8.4481 -4.0297 H 0 0 0 0 0 0 -6.1825 10.6809 -3.6803 H 0 0 0 0 0 0 -7.5422 11.1131 -1.6549 H 0 0 0 0 0 0 -8.3409 10.2332 0.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC01967775 > 45.5303 > 6.15243e-05 > 1 > ZINC01967775-1941 $$$$ ZINC01967777 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3963 17.9752 -0.2929 C 0 0 0 0 0 0 3.0095 16.4937 -0.3628 C 0 0 0 0 0 0 4.1641 15.5674 0.0370 C 0 0 0 0 0 0 3.7319 14.2217 -0.0521 O 0 0 0 0 0 0 4.5892 13.2303 0.2569 C 0 0 0 0 0 0 5.7505 13.4257 0.6201 O 0 0 0 0 0 0 3.9869 11.8727 0.1143 C 0 0 0 0 0 0 4.7741 10.7340 0.3942 C 0 0 0 0 0 0 4.2361 9.4386 0.2713 C 0 0 0 0 0 0 2.8941 9.2521 -0.1366 C 0 0 0 0 0 0 2.1057 10.3926 -0.4190 C 0 0 0 0 0 0 2.6452 11.6874 -0.2943 C 0 0 0 0 0 0 2.3452 7.9343 -0.2598 N 0 0 0 0 0 0 1.1541 7.5554 0.2544 C 0 0 0 0 0 0 0.3639 8.2719 0.8707 O 0 0 0 0 0 0 0.9955 6.1481 -0.0718 C 0 0 0 0 0 0 2.0621 5.7911 -0.7855 C 0 0 0 0 0 0 2.9535 6.9183 -0.9073 C 0 0 0 0 0 0 4.0403 6.9519 -1.4875 O 0 0 0 0 0 0 2.3372 4.2274 -1.4685 Cl 0 0 0 0 0 0 -0.1138 5.3479 0.2229 N 0 0 0 0 0 0 -0.9215 5.3462 1.3078 C 0 0 0 0 0 0 -2.1563 4.6712 1.2031 C 0 0 0 0 0 0 -3.0330 4.6034 2.3031 C 0 0 0 0 0 0 -2.6798 5.2057 3.5245 C 0 0 0 0 0 0 -1.4475 5.8718 3.6469 C 0 0 0 0 0 0 -0.5665 5.9320 2.5475 C 0 0 0 0 0 0 -1.1162 6.4522 4.8364 O 0 0 0 0 0 0 3.6943 18.2578 0.7173 H 0 0 0 0 0 0 4.2278 18.1978 -0.9625 H 0 0 0 0 0 0 2.5584 18.6103 -0.5817 H 0 0 0 0 0 0 2.6833 16.2517 -1.3750 H 0 0 0 0 0 0 2.1546 16.3112 0.2895 H 0 0 0 0 0 0 4.4880 15.7840 1.0562 H 0 0 0 0 0 0 5.0206 15.7240 -0.6207 H 0 0 0 0 0 0 5.8031 10.8506 0.7051 H 0 0 0 0 0 0 4.8699 8.5910 0.4910 H 0 0 0 0 0 0 1.0760 10.2872 -0.7307 H 0 0 0 0 0 0 2.0124 12.5349 -0.5152 H 0 0 0 0 0 0 -0.2771 4.5821 -0.4152 H 0 0 0 0 0 0 -2.4500 4.2046 0.2740 H 0 0 0 0 0 0 -3.9794 4.0911 2.2109 H 0 0 0 0 0 0 -3.3534 5.1577 4.3684 H 0 0 0 0 0 0 0.3845 6.4248 2.6697 H 0 0 0 0 0 0 -0.3537 7.0090 4.7902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01967777 > 58.0821 > 4.52785e-05 > 1 > ZINC01967777-1942 $$$$ ZINC01967779 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -10.0347 11.5619 1.4276 C 0 0 0 0 0 0 -8.9204 10.5094 1.4250 C 0 0 0 0 0 0 -7.6394 11.0143 0.7503 C 0 0 0 0 0 0 -6.6611 9.9909 0.7869 O 0 0 0 0 0 0 -5.4484 10.2162 0.2464 C 0 0 0 0 0 0 -5.1311 11.2798 -0.2894 O 0 0 0 0 0 0 -4.5309 9.0456 0.3634 C 0 0 0 0 0 0 -3.2191 9.1409 -0.1508 C 0 0 0 0 0 0 -2.3283 8.0544 -0.0580 C 0 0 0 0 0 0 -2.7304 6.8438 0.5543 C 0 0 0 0 0 0 -4.0444 6.7483 1.0709 C 0 0 0 0 0 0 -4.9342 7.8357 0.9761 C 0 0 0 0 0 0 -1.8256 5.7368 0.6477 N 0 0 0 0 0 0 -2.1447 4.4651 0.3266 C 0 0 0 0 0 0 -3.2320 4.0386 -0.0665 O 0 0 0 0 0 0 -0.9581 3.6749 0.5419 C 0 0 0 0 0 0 -0.0084 4.4927 1.0082 C 0 0 0 0 0 0 -0.5463 5.8315 1.0718 C 0 0 0 0 0 0 0.0365 6.8525 1.4423 O 0 0 0 0 0 0 1.5789 4.0581 1.5421 Cl 0 0 0 0 0 0 -0.9875 2.2984 0.3208 N 0 0 0 0 0 0 -0.0207 1.4900 -0.1570 C 0 0 0 0 0 0 1.0891 1.9758 -0.8856 C 0 0 0 0 0 0 2.0599 1.0866 -1.3854 C 0 0 0 0 0 0 1.9211 -0.2980 -1.1719 C 0 0 0 0 0 0 0.8095 -0.7902 -0.4650 C 0 0 0 0 0 0 -0.1598 0.1001 0.0348 C 0 0 0 0 0 0 2.8521 -1.1703 -1.6495 O 0 0 0 0 0 0 -10.3047 11.8530 0.4119 H 0 0 0 0 0 0 -10.9324 11.1773 1.9125 H 0 0 0 0 0 0 -9.7271 12.4606 1.9633 H 0 0 0 0 0 0 -9.2708 9.6119 0.9139 H 0 0 0 0 0 0 -8.6985 10.2141 2.4512 H 0 0 0 0 0 0 -7.2648 11.9010 1.2641 H 0 0 0 0 0 0 -7.8415 11.2944 -0.2847 H 0 0 0 0 0 0 -2.8872 10.0562 -0.6210 H 0 0 0 0 0 0 -1.3314 8.1657 -0.4606 H 0 0 0 0 0 0 -4.3864 5.8384 1.5435 H 0 0 0 0 0 0 -5.9305 7.7257 1.3793 H 0 0 0 0 0 0 -1.9270 1.9207 0.2649 H 0 0 0 0 0 0 1.2074 3.0304 -1.0805 H 0 0 0 0 0 0 2.9025 1.4795 -1.9347 H 0 0 0 0 0 0 0.7003 -1.8530 -0.3053 H 0 0 0 0 0 0 -1.0049 -0.2979 0.5772 H 0 0 0 0 0 0 3.5740 -0.7578 -2.0979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01967779 > 42.293 > 8.8582e-05 > 1 > ZINC01967779-1943 $$$$ ZINC01967871 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -16.9165 2.8815 -1.2636 C 0 0 0 0 0 0 -15.4560 2.7217 -0.8264 C 0 0 0 0 0 0 -14.4881 2.6973 -2.0153 C 0 0 0 0 0 0 -13.1648 2.5478 -1.5335 O 0 0 0 0 0 0 -12.1434 2.5018 -2.4099 C 0 0 0 0 0 0 -12.2925 2.5842 -3.6306 O 0 0 0 0 0 0 -10.8151 2.3413 -1.7499 C 0 0 0 0 0 0 -9.6515 2.2644 -2.5467 C 0 0 0 0 0 0 -8.3824 2.1145 -1.9554 C 0 0 0 0 0 0 -8.2481 2.0370 -0.5491 C 0 0 0 0 0 0 -9.4137 2.1122 0.2495 C 0 0 0 0 0 0 -10.6820 2.2634 -0.3435 C 0 0 0 0 0 0 -6.9570 1.8857 0.0534 N 0 0 0 0 0 0 -6.5071 2.6321 1.0867 C 0 0 0 0 0 0 -7.1347 3.5121 1.6784 O 0 0 0 0 0 0 -5.1569 2.1743 1.3637 C 0 0 0 0 0 0 -4.9044 1.1688 0.5274 C 0 0 0 0 0 0 -6.0410 0.9752 -0.3386 C 0 0 0 0 0 0 -6.1586 0.1469 -1.2442 O 0 0 0 0 0 0 -3.4499 0.2359 0.4812 Cl 0 0 0 0 0 0 -4.3253 2.6387 2.3854 N 0 0 0 0 0 0 -4.1095 3.8843 2.8546 C 0 0 0 0 0 0 -4.5542 5.0662 2.2198 C 0 0 0 0 0 0 -4.2649 6.3278 2.7797 C 0 0 0 0 0 0 -3.5108 6.4120 3.9677 C 0 0 0 0 0 0 -3.0433 5.2396 4.5910 C 0 0 0 0 0 0 -3.3370 3.9804 4.0321 C 0 0 0 0 0 0 -2.8681 2.8369 4.6215 O 0 0 0 0 0 0 -4.7618 7.5871 2.0995 C 0 0 0 0 0 0 -17.5819 2.8957 -0.4000 H 0 0 0 0 0 0 -17.0644 3.8123 -1.8121 H 0 0 0 0 0 0 -17.2272 2.0591 -1.9088 H 0 0 0 0 0 0 -15.3484 1.8012 -0.2514 H 0 0 0 0 0 0 -15.1870 3.5385 -0.1556 H 0 0 0 0 0 0 -14.5694 3.6218 -2.5891 H 0 0 0 0 0 0 -14.7319 1.8715 -2.6856 H 0 0 0 0 0 0 -9.7284 2.3187 -3.6238 H 0 0 0 0 0 0 -7.5143 2.0560 -2.5969 H 0 0 0 0 0 0 -9.3467 2.0590 1.3271 H 0 0 0 0 0 0 -11.5492 2.3204 0.2982 H 0 0 0 0 0 0 -3.7280 1.9757 2.8668 H 0 0 0 0 0 0 -5.1163 5.0243 1.3004 H 0 0 0 0 0 0 -3.2824 7.3751 4.4016 H 0 0 0 0 0 0 -2.4577 5.3205 5.4944 H 0 0 0 0 0 0 -2.4067 3.0015 5.4291 H 0 0 0 0 0 0 -4.0851 7.8737 1.2942 H 0 0 0 0 0 0 -4.8284 8.4162 2.8045 H 0 0 0 0 0 0 -5.7539 7.4288 1.6747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01967871 > 45.5752 > 0.000139091 > 1 > ZINC01967871-1944 $$$$ ZINC01970942 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.0383 11.4295 2.7609 C 0 0 0 0 0 0 -3.3529 11.6214 2.2917 C 0 0 0 0 0 0 -4.1321 10.5127 1.9058 C 0 0 0 0 0 0 -3.6008 9.2123 1.9919 C 0 0 0 0 0 0 -2.2875 9.0168 2.4703 C 0 0 0 0 0 0 -1.5032 10.1295 2.8497 C 0 0 0 0 0 0 -1.7667 7.6997 2.5576 N 0 0 0 0 0 0 -0.8232 7.2131 1.7347 C 0 0 0 0 0 0 -0.2001 7.8297 0.8692 O 0 0 0 0 0 0 -0.6554 5.8253 2.0911 C 0 0 0 0 0 0 -1.4799 5.5689 3.1149 C 0 0 0 0 0 0 -2.2181 6.7724 3.4220 C 0 0 0 0 0 0 -3.0564 6.9422 4.3093 O 0 0 0 0 0 0 -1.6077 4.0956 4.0129 Cl 0 0 0 0 0 0 0.2924 5.0433 1.4328 N 0 0 0 0 0 0 0.2329 3.7400 1.0949 C 0 0 0 0 0 0 -0.9847 3.0275 1.0161 C 0 0 0 0 0 0 -0.9940 1.6758 0.6241 C 0 0 0 0 0 0 0.2120 1.0251 0.3022 C 0 0 0 0 0 0 1.4375 1.7269 0.3743 C 0 0 0 0 0 0 1.4332 3.0863 0.7535 C 0 0 0 0 0 0 2.7350 1.0662 0.0128 C 0 0 0 0 0 0 3.6679 1.7123 -0.4591 O 0 0 0 0 0 0 2.8187 -0.2355 0.2978 N 0 0 0 0 0 0 3.9776 -1.0785 0.0579 C 0 0 0 0 0 0 3.4914 -2.4787 -0.3288 C 0 0 1 0 0 0 2.9582 -2.4443 -1.2814 H 0 0 0 0 0 0 4.5865 -3.5427 -0.3856 C 0 0 0 0 0 0 3.8703 -4.8269 0.0156 C 0 0 0 0 0 0 2.4715 -4.3692 0.4349 C 0 0 0 0 0 0 2.6096 -2.9753 0.6664 O 0 0 0 0 0 0 -4.3461 8.1514 1.5986 F 0 0 0 0 0 0 -1.4391 12.2804 3.0521 H 0 0 0 0 0 0 -3.7630 12.6186 2.2234 H 0 0 0 0 0 0 -5.1377 10.6548 1.5393 H 0 0 0 0 0 0 -0.4931 9.9923 3.2080 H 0 0 0 0 0 0 0.9803 5.5829 0.9190 H 0 0 0 0 0 0 -1.9257 3.5082 1.2364 H 0 0 0 0 0 0 -1.9308 1.1412 0.5613 H 0 0 0 0 0 0 0.1837 -0.0081 -0.0138 H 0 0 0 0 0 0 2.3721 3.6216 0.7905 H 0 0 0 0 0 0 2.0273 -0.6897 0.7286 H 0 0 0 0 0 0 4.6141 -0.6718 -0.7305 H 0 0 0 0 0 0 4.5743 -1.1127 0.9700 H 0 0 0 0 0 0 5.0481 -3.6044 -1.3716 H 0 0 0 0 0 0 5.3730 -3.3239 0.3380 H 0 0 0 0 0 0 3.8207 -5.5462 -0.8025 H 0 0 0 0 0 0 4.3879 -5.3038 0.8488 H 0 0 0 0 0 0 1.7552 -4.5304 -0.3725 H 0 0 0 0 0 0 2.1063 -4.8879 1.3218 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01970942 > 26_R_31_25_28_27 > 25.6267 > 4.21721e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC01970942-1945 $$$$ ZINC01971485 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5763 16.0459 -1.4894 C 0 0 0 0 0 0 4.0564 15.5922 -0.1175 C 0 0 0 0 0 0 2.8299 16.3986 0.3263 C 0 0 0 0 0 0 3.6743 14.2246 -0.1833 O 0 0 0 0 0 0 4.5436 13.2428 0.1498 C 0 0 0 0 0 0 5.7040 13.4502 0.5094 O 0 0 0 0 0 0 3.9512 11.8785 0.0313 C 0 0 0 0 0 0 4.7461 10.7505 0.3319 C 0 0 0 0 0 0 4.2174 9.4494 0.2319 C 0 0 0 0 0 0 2.8770 9.2462 -0.1733 C 0 0 0 0 0 0 2.0808 10.3759 -0.4764 C 0 0 0 0 0 0 2.6111 11.6765 -0.3745 C 0 0 0 0 0 0 2.3374 7.9226 -0.2732 N 0 0 0 0 0 0 1.1488 7.5445 0.2474 C 0 0 0 0 0 0 0.3533 8.2663 0.8506 O 0 0 0 0 0 0 1.0002 6.1306 -0.0538 C 0 0 0 0 0 0 2.0697 5.7685 -0.7608 C 0 0 0 0 0 0 2.9531 6.8996 -0.9023 C 0 0 0 0 0 0 4.0399 6.9304 -1.4828 O 0 0 0 0 0 0 2.3560 4.1948 -1.4158 Cl 0 0 0 0 0 0 -0.1035 5.3279 0.2549 N 0 0 0 0 0 0 -0.9114 5.3397 1.3395 C 0 0 0 0 0 0 -2.1413 4.6542 1.2466 C 0 0 0 0 0 0 -3.0179 4.5998 2.3475 C 0 0 0 0 0 0 -2.6693 5.2262 3.5581 C 0 0 0 0 0 0 -1.4418 5.9031 3.6688 C 0 0 0 0 0 0 -0.5610 5.9500 2.5686 C 0 0 0 0 0 0 -1.1149 6.5069 4.8478 O 0 0 0 0 0 0 3.8203 15.9151 -2.2641 H 0 0 0 0 0 0 4.8610 17.0981 -1.4721 H 0 0 0 0 0 0 5.4568 15.4733 -1.7827 H 0 0 0 0 0 0 4.8400 15.7348 0.6287 H 0 0 0 0 0 0 2.4786 16.0658 1.3034 H 0 0 0 0 0 0 3.0654 17.4601 0.4045 H 0 0 0 0 0 0 2.0057 16.2886 -0.3790 H 0 0 0 0 0 0 5.7741 10.8798 0.6413 H 0 0 0 0 0 0 4.8570 8.6103 0.4671 H 0 0 0 0 0 0 1.0520 10.2578 -0.7868 H 0 0 0 0 0 0 1.9725 12.5154 -0.6110 H 0 0 0 0 0 0 -0.2611 4.5498 -0.3696 H 0 0 0 0 0 0 -2.4315 4.1691 0.3259 H 0 0 0 0 0 0 -3.9605 4.0792 2.2643 H 0 0 0 0 0 0 -3.3427 5.1884 4.4025 H 0 0 0 0 0 0 0.3865 6.4517 2.6822 H 0 0 0 0 0 0 -0.3565 7.0683 4.7918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01971485 > 57.8964 > 5.46117e-05 > 1 > ZINC01971485-1946 $$$$ ZINC01971487 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.4746 10.9101 -0.4506 C 0 0 0 0 0 0 -7.6277 11.0243 0.8253 C 0 0 0 0 0 0 -8.4736 10.8509 2.0926 C 0 0 0 0 0 0 -6.6327 10.0092 0.8270 O 0 0 0 0 0 0 -5.3942 10.2484 0.3374 C 0 0 0 0 0 0 -5.0479 11.3268 -0.1484 O 0 0 0 0 0 0 -4.4906 9.0657 0.4417 C 0 0 0 0 0 0 -3.1604 9.1683 -0.0216 C 0 0 0 0 0 0 -2.2823 8.0708 0.0609 C 0 0 0 0 0 0 -2.7157 6.8415 0.6115 C 0 0 0 0 0 0 -4.0480 6.7387 1.0770 C 0 0 0 0 0 0 -4.9251 7.8372 0.9927 C 0 0 0 0 0 0 -1.8236 5.7234 0.6944 N 0 0 0 0 0 0 -2.1411 4.4680 0.3132 C 0 0 0 0 0 0 -3.2168 4.0669 -0.1349 O 0 0 0 0 0 0 -0.9694 3.6590 0.5402 C 0 0 0 0 0 0 -0.0307 4.4495 1.0715 C 0 0 0 0 0 0 -0.5598 5.7899 1.1673 C 0 0 0 0 0 0 0.0174 6.7904 1.5975 O 0 0 0 0 0 0 1.5327 3.9798 1.6448 Cl 0 0 0 0 0 0 -1.0018 2.2924 0.2653 N 0 0 0 0 0 0 -0.0249 1.4936 -0.2081 C 0 0 0 0 0 0 1.1145 1.9965 -0.8772 C 0 0 0 0 0 0 2.0957 1.1179 -1.3756 C 0 0 0 0 0 0 1.9381 -0.2725 -1.2206 C 0 0 0 0 0 0 0.7977 -0.7808 -0.5736 C 0 0 0 0 0 0 -0.1820 0.0988 -0.0751 C 0 0 0 0 0 0 2.8788 -1.1347 -1.6976 O 0 0 0 0 0 0 -7.8609 11.0511 -1.3410 H 0 0 0 0 0 0 -8.9507 9.9320 -0.5253 H 0 0 0 0 0 0 -9.2582 11.6675 -0.4699 H 0 0 0 0 0 0 -7.1658 12.0125 0.8626 H 0 0 0 0 0 0 -7.8566 10.9401 2.9871 H 0 0 0 0 0 0 -9.2523 11.6116 2.1518 H 0 0 0 0 0 0 -8.9565 9.8736 2.1171 H 0 0 0 0 0 0 -2.8047 10.0978 -0.4442 H 0 0 0 0 0 0 -1.2707 8.1881 -0.3015 H 0 0 0 0 0 0 -4.4140 5.8147 1.5018 H 0 0 0 0 0 0 -5.9361 7.7212 1.3557 H 0 0 0 0 0 0 -1.9416 1.9259 0.1612 H 0 0 0 0 0 0 1.2482 3.0566 -1.0271 H 0 0 0 0 0 0 2.9608 1.5235 -1.8787 H 0 0 0 0 0 0 0.6743 -1.8479 -0.4589 H 0 0 0 0 0 0 -1.0493 -0.3116 0.4208 H 0 0 0 0 0 0 3.6198 -0.7121 -2.1035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01971487 > 42.1106 > 0.000120697 > 1 > ZINC01971487-1947 $$$$ ZINC01972002 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8210 -7.6603 1.6294 C 0 0 0 0 0 0 1.7132 -6.6290 1.0067 C 0 0 0 0 0 0 2.9065 -6.8219 0.3508 C 0 0 0 0 0 0 3.5859 -5.3062 -0.1904 S 0 0 0 0 0 0 2.2011 -4.4494 0.4769 C 0 0 0 0 0 0 1.3395 -5.2837 1.0728 N 0 0 0 0 0 0 2.1702 -3.0993 0.3820 N 0 0 0 0 0 0 1.1475 -2.4268 0.0050 C 0 0 0 0 0 0 -0.1102 -3.0295 -0.4888 C 0 0 0 0 0 0 -1.1659 -2.2734 -0.8596 C 0 0 0 0 0 0 -1.1307 -0.8984 -0.7684 O 0 0 0 0 0 0 0.0182 -0.2473 -0.3766 C 0 0 0 0 0 0 1.1805 -0.9493 0.0221 C 0 0 0 0 0 0 2.3265 -0.2210 0.4189 C 0 0 0 0 0 0 2.3150 1.1858 0.4169 C 0 0 0 0 0 0 1.1570 1.8800 0.0191 C 0 0 0 0 0 0 0.0130 1.1617 -0.3758 C 0 0 0 0 0 0 3.4309 1.8672 0.8016 O 0 0 0 0 0 0 -2.4467 -2.8518 -1.3138 C 0 0 0 0 0 0 -2.8377 -4.1625 -0.9587 C 0 0 0 0 0 0 -4.0593 -4.6914 -1.4202 C 0 0 0 0 0 0 -4.9103 -3.9184 -2.2482 C 0 0 0 0 0 0 -4.5127 -2.6136 -2.5985 C 0 0 0 0 0 0 -3.2931 -2.0816 -2.1380 C 0 0 0 0 0 0 -6.1188 -4.3559 -2.7438 O 0 0 0 0 0 0 -6.5476 -5.6661 -2.4036 C 0 0 0 0 0 0 3.6342 -8.0610 0.0716 C 0 0 0 0 0 0 3.1990 -9.1606 0.4084 O 0 0 0 0 0 0 4.9705 -7.9988 -0.6606 C 0 0 0 0 0 0 0.4708 -8.3769 0.8864 H 0 0 0 0 0 0 1.3484 -8.2195 2.4023 H 0 0 0 0 0 0 -0.0569 -7.2091 2.0922 H 0 0 0 0 0 0 -0.1466 -4.1028 -0.5676 H 0 0 0 0 0 0 3.2232 -0.7392 0.7279 H 0 0 0 0 0 0 1.1325 2.9597 0.0129 H 0 0 0 0 0 0 -0.8776 1.6920 -0.6794 H 0 0 0 0 0 0 3.3363 2.8069 0.7853 H 0 0 0 0 0 0 -2.2186 -4.7731 -0.3184 H 0 0 0 0 0 0 -4.3213 -5.6944 -1.1212 H 0 0 0 0 0 0 -5.1530 -2.0149 -3.2296 H 0 0 0 0 0 0 -3.0107 -1.0794 -2.4256 H 0 0 0 0 0 0 -7.5141 -5.8602 -2.8683 H 0 0 0 0 0 0 -5.8495 -6.4212 -2.7676 H 0 0 0 0 0 0 -6.6722 -5.7774 -1.3256 H 0 0 0 0 0 0 5.6837 -7.3973 -0.0978 H 0 0 0 0 0 0 5.3821 -9.0011 -0.7775 H 0 0 0 0 0 0 4.8411 -7.5620 -1.6503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01972002 > -5.09903 > 5.60602e-05 > 1 > ZINC01972002-1948 $$$$ ZINC01976819 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0889 3.9333 -6.5921 C 0 0 0 0 0 0 0.2917 2.9632 -5.4251 C 0 0 0 0 0 0 0.6048 3.7004 -4.2563 O 0 0 0 0 0 0 0.8250 3.0487 -3.0959 C 0 0 0 0 0 0 0.7705 1.8192 -3.0073 O 0 0 0 0 0 0 1.1383 3.9731 -1.9467 C 0 0 0 0 0 0 1.3117 5.3583 -2.2053 C 0 0 0 0 0 0 1.6130 6.2669 -1.1742 C 0 0 0 0 0 0 1.7493 5.8110 0.1461 C 0 0 0 0 0 0 1.5820 4.4464 0.4326 C 0 0 0 0 0 0 1.2774 3.5228 -0.5942 C 0 0 0 0 0 0 1.1154 2.1603 -0.2057 N 0 0 0 0 0 0 -0.0745 1.6007 0.0894 C 0 0 0 0 0 0 -1.1663 2.1713 0.0758 O 0 0 0 0 0 0 0.2058 0.2114 0.4112 C 0 0 0 0 0 0 1.5175 0.0288 0.2507 C 0 0 0 0 0 0 2.1302 1.2801 -0.1245 C 0 0 0 0 0 0 3.3254 1.5127 -0.3175 O 0 0 0 0 0 0 2.3586 -1.4664 0.4615 Cl 0 0 0 0 0 0 -0.7413 -0.7660 0.7319 N 0 0 0 0 0 0 -1.8664 -0.6654 1.4719 C 0 0 0 0 0 0 -2.0984 0.3860 2.3873 C 0 0 0 0 0 0 -3.2804 0.4179 3.1498 C 0 0 0 0 0 0 -4.2368 -0.6057 3.0161 C 0 0 0 0 0 0 -4.0135 -1.6760 2.1180 C 0 0 0 0 0 0 -2.8225 -1.6948 1.3576 C 0 0 0 0 0 0 -4.9965 -2.7828 1.9489 C 0 0 0 0 0 0 -4.8213 -3.7365 1.1885 O 0 0 0 0 0 0 -6.0936 -2.6361 2.7131 O 0 0 0 0 0 0 -7.1163 -3.6145 2.6515 C 0 0 0 0 0 0 0.9908 4.5171 -6.7773 H 0 0 0 0 0 0 -0.1543 3.3934 -7.5072 H 0 0 0 0 0 0 -0.7259 4.6279 -6.3866 H 0 0 0 0 0 0 1.0998 2.2658 -5.6508 H 0 0 0 0 0 0 -0.6135 2.3765 -5.2613 H 0 0 0 0 0 0 1.2207 5.7530 -3.2067 H 0 0 0 0 0 0 1.7412 7.3160 -1.3990 H 0 0 0 0 0 0 1.9818 6.5069 0.9391 H 0 0 0 0 0 0 1.6888 4.1106 1.4542 H 0 0 0 0 0 0 -0.5107 -1.7067 0.4465 H 0 0 0 0 0 0 -1.3795 1.1790 2.5231 H 0 0 0 0 0 0 -3.4521 1.2315 3.8394 H 0 0 0 0 0 0 -5.1377 -0.5583 3.6114 H 0 0 0 0 0 0 -2.6514 -2.5100 0.6684 H 0 0 0 0 0 0 -7.9287 -3.3463 3.3268 H 0 0 0 0 0 0 -7.5223 -3.6889 1.6418 H 0 0 0 0 0 0 -6.7360 -4.5933 2.9467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01976819 > 55.8202 > 0.000100639 > 1 > ZINC01976819-1949 $$$$ ZINC01980322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.2421 -2.0277 1.3243 C 0 0 0 0 0 0 -3.5467 -2.0516 -0.0472 C 0 0 1 0 0 0 -4.1075 -1.4115 -0.7295 H 0 0 0 0 0 0 -2.1429 -1.4228 0.0394 C 0 0 0 0 0 0 -2.0196 -0.2899 0.4981 O 0 0 0 0 0 0 -1.1271 -2.1762 -0.4103 N 0 0 0 0 0 0 0.2696 -1.9212 -0.4848 C 0 0 0 0 0 0 0.8843 -0.7214 -0.0487 C 0 0 0 0 0 0 2.2786 -0.5553 -0.1609 C 0 0 0 0 0 0 3.0723 -1.5809 -0.7073 C 0 0 0 0 0 0 2.4690 -2.7756 -1.1422 C 0 0 0 0 0 0 1.0756 -2.9465 -1.0322 C 0 0 0 0 0 0 0.3636 -4.4272 -1.5760 Cl 0 0 0 0 0 0 -3.5597 -3.7414 -0.7508 S 0 0 0 0 0 0 -5.2976 -3.8843 -1.2989 C 0 0 0 0 0 0 -5.6324 -5.1738 -2.0549 C 0 0 0 0 0 0 -6.7565 -5.3031 -2.5316 O 0 0 0 0 0 0 -4.6479 -6.0847 -2.1492 N 0 0 0 0 0 0 -4.6275 -7.3565 -2.7829 C 0 0 0 0 0 0 -3.3693 -7.9732 -2.9433 C 0 0 0 0 0 0 -3.2602 -9.2391 -3.5506 C 0 0 0 0 0 0 -4.4164 -9.9177 -4.0062 C 0 0 0 0 0 0 -5.6716 -9.3029 -3.8369 C 0 0 0 0 0 0 -5.7839 -8.0373 -3.2305 C 0 0 0 0 0 0 -4.4038 -11.1558 -4.6098 O 0 0 0 0 0 0 -3.1507 -11.7952 -4.8018 C 0 0 0 0 0 0 -4.2298 -1.0271 1.7594 H 0 0 0 0 0 0 -5.2857 -2.3297 1.2515 H 0 0 0 0 0 0 -3.7474 -2.6975 2.0284 H 0 0 0 0 0 0 -1.4151 -3.0844 -0.7509 H 0 0 0 0 0 0 0.3129 0.0892 0.3764 H 0 0 0 0 0 0 2.7377 0.3638 0.1746 H 0 0 0 0 0 0 4.1418 -1.4513 -0.7924 H 0 0 0 0 0 0 3.0751 -3.5649 -1.5620 H 0 0 0 0 0 0 -5.9586 -3.8190 -0.4349 H 0 0 0 0 0 0 -5.5375 -3.0416 -1.9479 H 0 0 0 0 0 0 -3.7813 -5.7812 -1.7285 H 0 0 0 0 0 0 -2.4705 -7.4783 -2.6053 H 0 0 0 0 0 0 -2.2759 -9.6683 -3.6547 H 0 0 0 0 0 0 -6.5623 -9.8109 -4.1760 H 0 0 0 0 0 0 -6.7712 -7.6166 -3.1170 H 0 0 0 0 0 0 -2.4945 -11.2027 -5.4408 H 0 0 0 0 0 0 -2.6524 -11.9892 -3.8511 H 0 0 0 0 0 0 -3.3087 -12.7555 -5.2926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01980322 > 2_S_14_4_1_3 > -2.34675 > 9.57536e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC01980322-1950 $$$$ ZINC01980323 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.4275 -8.3448 2.1255 C 0 0 0 0 0 0 2.5764 -7.7348 0.7251 C 0 0 2 0 0 0 1.8029 -8.1726 0.0924 H 0 0 0 0 0 0 3.9293 -8.1279 0.1071 C 0 0 0 0 0 0 4.1285 -9.2959 -0.2153 O 0 0 0 0 0 0 4.8184 -7.1344 -0.0405 N 0 0 0 0 0 0 6.0982 -7.1232 -0.6543 C 0 0 0 0 0 0 6.8580 -8.2893 -0.9145 C 0 0 0 0 0 0 8.1267 -8.1882 -1.5182 C 0 0 0 0 0 0 8.6489 -6.9267 -1.8614 C 0 0 0 0 0 0 7.9016 -5.7634 -1.5969 C 0 0 0 0 0 0 6.6330 -5.8595 -0.9935 C 0 0 0 0 0 0 5.7330 -4.4154 -0.6774 Cl 0 0 0 0 0 0 2.2713 -5.9322 0.7830 S 0 0 0 0 0 0 1.8755 -5.5997 -0.9726 C 0 0 0 0 0 0 1.7448 -4.1186 -1.3400 C 0 0 0 0 0 0 1.3744 -3.8231 -2.4725 O 0 0 0 0 0 0 2.0461 -3.2328 -0.3747 N 0 0 0 0 0 0 2.0521 -1.8121 -0.4035 C 0 0 0 0 0 0 2.0131 -1.0456 -1.5918 C 0 0 0 0 0 0 2.0397 0.3606 -1.5300 C 0 0 0 0 0 0 2.1108 1.0314 -0.2943 C 0 0 0 0 0 0 2.1590 0.2632 0.8943 C 0 0 0 0 0 0 2.1329 -1.1437 0.8355 C 0 0 0 0 0 0 2.1321 2.4081 -0.3313 O 0 0 0 0 0 0 2.1937 3.1111 0.9007 C 0 0 0 0 0 0 1.4315 -8.1606 2.5282 H 0 0 0 0 0 0 2.5772 -9.4255 2.1043 H 0 0 0 0 0 0 3.1533 -7.9231 2.8215 H 0 0 0 0 0 0 4.4773 -6.2295 0.2546 H 0 0 0 0 0 0 6.4915 -9.2713 -0.6550 H 0 0 0 0 0 0 8.6995 -9.0831 -1.7162 H 0 0 0 0 0 0 9.6221 -6.8513 -2.3251 H 0 0 0 0 0 0 8.3001 -4.7938 -1.8572 H 0 0 0 0 0 0 0.9428 -6.1033 -1.2284 H 0 0 0 0 0 0 2.6492 -6.0275 -1.6106 H 0 0 0 0 0 0 2.2682 -3.6627 0.5117 H 0 0 0 0 0 0 1.9699 -1.5092 -2.5655 H 0 0 0 0 0 0 2.0072 0.9337 -2.4449 H 0 0 0 0 0 0 2.2170 0.7293 1.8654 H 0 0 0 0 0 0 2.1715 -1.7047 1.7577 H 0 0 0 0 0 0 2.1971 4.1830 0.7032 H 0 0 0 0 0 0 1.3273 2.8944 1.5271 H 0 0 0 0 0 0 3.1062 2.8743 1.4494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01980323 > 2_R_14_4_1_3 > -2.65869 > 6.29676e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC01980323-1951 $$$$ ZINC01980329 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.8054 -5.7994 0.7032 C 0 0 0 0 0 0 7.3335 -7.0470 0.0001 C 0 0 0 0 0 0 6.4325 -7.9374 -0.6433 C 0 0 0 0 0 0 6.9380 -9.0882 -1.2951 C 0 0 0 0 0 0 8.3173 -9.3599 -1.2988 C 0 0 0 0 0 0 9.2076 -8.4779 -0.6639 C 0 0 0 0 0 0 8.7249 -7.3234 -0.0213 C 0 0 0 0 0 0 9.8739 -6.2633 0.7174 Cl 0 0 0 0 0 0 5.0475 -7.6076 -0.6491 N 0 0 0 0 0 0 3.9679 -8.3835 -0.8439 C 0 0 0 0 0 0 4.0106 -9.5903 -1.0714 O 0 0 0 0 0 0 2.5992 -7.6847 -0.7463 C 0 0 2 0 0 0 2.0941 -8.1611 0.0950 H 0 0 0 0 0 0 1.7674 -7.9324 -2.0158 C 0 0 0 0 0 0 2.6994 -5.8939 -0.3788 S 0 0 0 0 0 0 1.0619 -5.6124 0.3834 C 0 0 0 0 0 0 0.7955 -4.1721 0.8301 C 0 0 0 0 0 0 -0.1750 -3.9472 1.5474 O 0 0 0 0 0 0 1.6514 -3.2386 0.3785 N 0 0 0 0 0 0 1.6852 -1.8348 0.6012 C 0 0 0 0 0 0 0.9038 -1.1666 1.5730 C 0 0 0 0 0 0 1.0115 0.2279 1.7336 C 0 0 0 0 0 0 1.8951 0.9839 0.9403 C 0 0 0 0 0 0 2.6819 0.3138 -0.0275 C 0 0 0 0 0 0 2.5767 -1.0811 -0.1903 C 0 0 0 0 0 0 1.9329 2.3417 1.1682 O 0 0 0 0 0 0 2.8088 3.1307 0.3768 C 0 0 0 0 0 0 7.5028 -5.4083 1.4424 H 0 0 0 0 0 0 6.6113 -5.0126 -0.0258 H 0 0 0 0 0 0 5.8823 -6.0095 1.2433 H 0 0 0 0 0 0 6.2855 -9.7764 -1.8118 H 0 0 0 0 0 0 8.6914 -10.2423 -1.7971 H 0 0 0 0 0 0 10.2682 -8.6825 -0.6739 H 0 0 0 0 0 0 4.8149 -6.6528 -0.4187 H 0 0 0 0 0 0 1.6999 -8.9972 -2.2448 H 0 0 0 0 0 0 0.7482 -7.5646 -1.9072 H 0 0 0 0 0 0 2.2117 -7.4388 -2.8806 H 0 0 0 0 0 0 0.9573 -6.2634 1.2519 H 0 0 0 0 0 0 0.2785 -5.8940 -0.3198 H 0 0 0 0 0 0 2.3675 -3.6118 -0.2269 H 0 0 0 0 0 0 0.2168 -1.6964 2.2148 H 0 0 0 0 0 0 0.4077 0.7256 2.4783 H 0 0 0 0 0 0 3.3751 0.8478 -0.6586 H 0 0 0 0 0 0 3.1890 -1.5651 -0.9368 H 0 0 0 0 0 0 2.5563 3.0662 -0.6824 H 0 0 0 0 0 0 2.7184 4.1756 0.6736 H 0 0 0 0 0 0 3.8493 2.8365 0.5201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01980329 > 12_S_15_10_14_13 > 2.48348 > 0.000104976 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC01980329-1952 $$$$ ZINC01982005 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.2039 -4.4970 2.7956 C 0 0 0 0 0 0 -2.4750 -3.5444 1.6159 C 0 0 1 0 0 0 -3.5121 -3.2042 1.6579 H 0 0 0 0 0 0 -1.6093 -2.2763 1.7199 C 0 0 0 0 0 0 -1.6496 -1.6055 2.7483 O 0 0 0 0 0 0 -0.8574 -1.9720 0.6465 N 0 0 0 0 0 0 0.0298 -0.8819 0.4261 C 0 0 0 0 0 0 0.4593 -0.6607 -0.8983 C 0 0 0 0 0 0 1.3473 0.3892 -1.2004 C 0 0 0 0 0 0 1.8329 1.2404 -0.1772 C 0 0 0 0 0 0 1.4098 1.0113 1.1509 C 0 0 0 0 0 0 0.5205 -0.0387 1.4513 C 0 0 0 0 0 0 1.9844 2.0168 2.4329 Cl 0 0 0 0 0 0 2.7045 2.2862 -0.3999 O 0 0 0 0 0 0 3.1328 2.5411 -1.7291 C 0 0 0 0 0 0 -2.2092 -4.2107 0.3763 O 0 0 0 0 0 0 -3.1503 -4.9701 -0.2064 C 0 0 0 0 0 0 -4.2875 -5.1673 0.2254 O 0 0 0 0 0 0 -2.6684 -5.5972 -1.5110 C 0 0 0 0 0 0 -3.7590 -6.3317 -2.1283 N 0 0 0 0 0 0 -3.6758 -6.9219 -3.3201 C 0 0 0 0 0 0 -2.6627 -6.8676 -4.0140 O 0 0 0 0 0 0 -4.9285 -7.5929 -3.8055 C 0 0 0 0 0 0 -5.8311 -8.2024 -2.9011 C 0 0 0 0 0 0 -6.9950 -8.8386 -3.3770 C 0 0 0 0 0 0 -7.2620 -8.8796 -4.7586 C 0 0 0 0 0 0 -6.3615 -8.2900 -5.6660 C 0 0 0 0 0 0 -5.1978 -7.6539 -5.1906 C 0 0 0 0 0 0 -1.1715 -4.8475 2.7941 H 0 0 0 0 0 0 -2.3835 -4.0007 3.7504 H 0 0 0 0 0 0 -2.8562 -5.3693 2.7579 H 0 0 0 0 0 0 -0.9774 -2.6188 -0.1179 H 0 0 0 0 0 0 0.1079 -1.2917 -1.7019 H 0 0 0 0 0 0 1.6428 0.5206 -2.2296 H 0 0 0 0 0 0 0.2389 -0.1755 2.4839 H 0 0 0 0 0 0 3.6796 1.6923 -2.1419 H 0 0 0 0 0 0 2.2917 2.7829 -2.3802 H 0 0 0 0 0 0 3.8064 3.3980 -1.7304 H 0 0 0 0 0 0 -2.3153 -4.8184 -2.1877 H 0 0 0 0 0 0 -1.8347 -6.2710 -1.3107 H 0 0 0 0 0 0 -4.6321 -6.3542 -1.6200 H 0 0 0 0 0 0 -5.6363 -8.1975 -1.8385 H 0 0 0 0 0 0 -7.6812 -9.3011 -2.6820 H 0 0 0 0 0 0 -8.1533 -9.3696 -5.1234 H 0 0 0 0 0 0 -6.5601 -8.3282 -6.7274 H 0 0 0 0 0 0 -4.5058 -7.2090 -5.8925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01982005 > 2_S_16_4_1_3 > -19.0801 > 6.78255e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC01982005-1953 $$$$ ZINC01982006 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -3.8869 -5.0259 2.8069 C 0 0 0 0 0 0 -4.4471 -4.6351 1.4263 C 0 0 2 0 0 0 -5.2371 -3.8917 1.5547 H 0 0 0 0 0 0 -5.1093 -5.8415 0.7375 C 0 0 0 0 0 0 -5.9913 -6.4596 1.3284 O 0 0 0 0 0 0 -4.6769 -6.1382 -0.5016 N 0 0 0 0 0 0 -5.0843 -7.1686 -1.3940 C 0 0 0 0 0 0 -4.6623 -7.0612 -2.7348 C 0 0 0 0 0 0 -5.0117 -8.0448 -3.6797 C 0 0 0 0 0 0 -5.7889 -9.1666 -3.2994 C 0 0 0 0 0 0 -6.2024 -9.2783 -1.9534 C 0 0 0 0 0 0 -5.8532 -8.2929 -1.0097 C 0 0 0 0 0 0 -7.1422 -10.6345 -1.4415 Cl 0 0 0 0 0 0 -6.1666 -10.1676 -4.1702 O 0 0 0 0 0 0 -5.7715 -10.0687 -5.5300 C 0 0 0 0 0 0 -3.3972 -4.1221 0.5982 O 0 0 0 0 0 0 -3.0465 -2.8279 0.6634 C 0 0 0 0 0 0 -3.5586 -1.9776 1.3936 O 0 0 0 0 0 0 -1.9058 -2.4841 -0.2895 C 0 0 0 0 0 0 -1.6368 -1.0579 -0.2299 N 0 0 0 0 0 0 -0.7515 -0.4362 -1.0079 C 0 0 0 0 0 0 -0.1021 -1.0249 -1.8696 O 0 0 0 0 0 0 -0.6523 1.0511 -0.8251 C 0 0 0 0 0 0 -0.8543 1.6489 0.4421 C 0 0 0 0 0 0 -0.7440 3.0452 0.5964 C 0 0 0 0 0 0 -0.4223 3.8540 -0.5100 C 0 0 0 0 0 0 -0.2039 3.2661 -1.7702 C 0 0 0 0 0 0 -0.3140 1.8701 -1.9248 C 0 0 0 0 0 0 -4.6696 -5.4365 3.4464 H 0 0 0 0 0 0 -3.1028 -5.7784 2.7191 H 0 0 0 0 0 0 -3.4688 -4.1620 3.3233 H 0 0 0 0 0 0 -3.9709 -5.5016 -0.8383 H 0 0 0 0 0 0 -4.0685 -6.2182 -3.0575 H 0 0 0 0 0 0 -4.6686 -7.9152 -4.6942 H 0 0 0 0 0 0 -6.1861 -8.4337 0.0069 H 0 0 0 0 0 0 -6.1779 -9.1720 -5.9997 H 0 0 0 0 0 0 -4.6854 -10.0717 -5.6313 H 0 0 0 0 0 0 -6.1550 -10.9293 -6.0781 H 0 0 0 0 0 0 -2.1751 -2.7690 -1.3071 H 0 0 0 0 0 0 -1.0111 -3.0417 -0.0106 H 0 0 0 0 0 0 -2.1895 -0.5218 0.4244 H 0 0 0 0 0 0 -1.0850 1.0447 1.3075 H 0 0 0 0 0 0 -0.9007 3.4963 1.5658 H 0 0 0 0 0 0 -0.3355 4.9245 -0.3909 H 0 0 0 0 0 0 0.0520 3.8843 -2.6187 H 0 0 0 0 0 0 -0.1381 1.4230 -2.8936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01982006 > 2_R_16_4_1_3 > -19.0801 > 8.38563e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC01982006-1954 $$$$ ZINC01982007 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -3.8334 1.4560 -3.9889 C 0 0 0 0 0 0 -3.8692 0.5561 -2.7417 C 0 0 1 0 0 0 -3.8123 -0.4797 -3.0836 H 0 0 0 0 0 0 -2.6833 0.8136 -1.7832 C 0 0 0 0 0 0 -1.9047 1.7408 -2.0013 O 0 0 0 0 0 0 -2.5704 -0.0279 -0.7426 N 0 0 0 0 0 0 -1.6917 0.0207 0.3706 C 0 0 0 0 0 0 -0.4316 0.6650 0.3490 C 0 0 0 0 0 0 0.3840 0.6598 1.4951 C 0 0 0 0 0 0 -0.0503 0.0092 2.6632 C 0 0 0 0 0 0 -1.2972 -0.6439 2.6868 C 0 0 0 0 0 0 -2.1262 -0.6489 1.5373 C 0 0 0 0 0 0 -3.3572 -1.2716 1.4802 O 0 0 0 0 0 0 -3.8163 -1.9634 2.6327 C 0 0 0 0 0 0 1.9191 1.4454 1.4693 Cl 0 0 0 0 0 0 -5.1098 0.8022 -2.0721 O 0 0 0 0 0 0 -5.6669 -0.1247 -1.2757 C 0 0 0 0 0 0 -5.2253 -1.2621 -1.0914 O 0 0 0 0 0 0 -6.9121 0.3761 -0.5521 C 0 0 0 0 0 0 -7.0815 -0.4049 0.6639 N 0 0 0 0 0 0 -7.3847 0.1095 1.8559 C 0 0 0 0 0 0 -7.6484 1.2971 2.0260 O 0 0 0 0 0 0 -7.2776 -0.8437 3.0104 C 0 0 0 0 0 0 -7.6381 -2.2050 2.8708 C 0 0 0 0 0 0 -7.5265 -3.0860 3.9648 C 0 0 0 0 0 0 -7.0644 -2.6123 5.2076 C 0 0 0 0 0 0 -6.7225 -1.2552 5.3596 C 0 0 0 0 0 0 -6.8345 -0.3740 4.2661 C 0 0 0 0 0 0 -4.6598 1.2281 -4.6614 H 0 0 0 0 0 0 -3.9035 2.5103 -3.7176 H 0 0 0 0 0 0 -2.9052 1.3195 -4.5450 H 0 0 0 0 0 0 -3.3189 -0.7065 -0.6510 H 0 0 0 0 0 0 -0.0687 1.1646 -0.5363 H 0 0 0 0 0 0 0.5782 0.0093 3.5416 H 0 0 0 0 0 0 -1.5935 -1.1336 3.6013 H 0 0 0 0 0 0 -3.1288 -2.7579 2.9255 H 0 0 0 0 0 0 -3.9651 -1.2838 3.4728 H 0 0 0 0 0 0 -4.7754 -2.4297 2.4116 H 0 0 0 0 0 0 -6.8000 1.4382 -0.3274 H 0 0 0 0 0 0 -7.7845 0.2600 -1.1945 H 0 0 0 0 0 0 -6.7567 -1.3598 0.6272 H 0 0 0 0 0 0 -8.0098 -2.5818 1.9289 H 0 0 0 0 0 0 -7.8029 -4.1248 3.8533 H 0 0 0 0 0 0 -6.9838 -3.2870 6.0478 H 0 0 0 0 0 0 -6.3801 -0.8867 6.3160 H 0 0 0 0 0 0 -6.5763 0.6692 4.3879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01982007 > 2_S_16_4_1_3 > -36.5516 > 9.35467e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC01982007-1955 $$$$ ZINC01982008 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.3874 -0.0517 -3.3991 C 0 0 0 0 0 0 -4.9374 0.4182 -2.0035 C 0 0 2 0 0 0 -5.1714 1.4786 -1.8870 H 0 0 0 0 0 0 -3.4118 0.3000 -1.8321 C 0 0 0 0 0 0 -2.6670 0.7186 -2.7155 O 0 0 0 0 0 0 -2.9889 -0.2661 -0.6904 N 0 0 0 0 0 0 -1.6840 -0.5301 -0.1992 C 0 0 0 0 0 0 -0.4883 -0.1750 -0.8693 C 0 0 0 0 0 0 0.7592 -0.4814 -0.2958 C 0 0 0 0 0 0 0.8203 -1.1400 0.9448 C 0 0 0 0 0 0 -0.3650 -1.4939 1.6165 C 0 0 0 0 0 0 -1.6277 -1.1907 1.0492 C 0 0 0 0 0 0 -2.8350 -1.5021 1.6444 O 0 0 0 0 0 0 -2.8152 -2.1707 2.8979 C 0 0 0 0 0 0 2.2163 -0.0499 -1.1111 Cl 0 0 0 0 0 0 -5.5893 -0.3665 -0.9991 O 0 0 0 0 0 0 -6.7792 -0.0017 -0.5030 C 0 0 0 0 0 0 -7.4320 0.9870 -0.8427 O 0 0 0 0 0 0 -7.2755 -0.9606 0.5748 C 0 0 0 0 0 0 -8.4929 -0.4351 1.1680 N 0 0 0 0 0 0 -9.0915 -0.9682 2.2326 C 0 0 0 0 0 0 -8.6430 -1.9501 2.8206 O 0 0 0 0 0 0 -10.3108 -0.2438 2.7263 C 0 0 0 0 0 0 -11.1768 0.4285 1.8308 C 0 0 0 0 0 0 -12.3234 1.0916 2.3117 C 0 0 0 0 0 0 -12.6193 1.0810 3.6880 C 0 0 0 0 0 0 -11.7722 0.4013 4.5836 C 0 0 0 0 0 0 -10.6258 -0.2619 4.1030 C 0 0 0 0 0 0 -6.4631 0.0675 -3.5274 H 0 0 0 0 0 0 -4.9008 0.5278 -4.1849 H 0 0 0 0 0 0 -5.1423 -1.1015 -3.5621 H 0 0 0 0 0 0 -3.7300 -0.5819 -0.0806 H 0 0 0 0 0 0 -0.4967 0.3321 -1.8215 H 0 0 0 0 0 0 1.7808 -1.3728 1.3807 H 0 0 0 0 0 0 -0.2761 -1.9973 2.5666 H 0 0 0 0 0 0 -2.3199 -1.5708 3.6626 H 0 0 0 0 0 0 -3.8391 -2.3447 3.2291 H 0 0 0 0 0 0 -2.3239 -3.1419 2.8247 H 0 0 0 0 0 0 -7.4690 -1.9400 0.1366 H 0 0 0 0 0 0 -6.5088 -1.0822 1.3410 H 0 0 0 0 0 0 -8.8640 0.4106 0.7581 H 0 0 0 0 0 0 -10.9772 0.4341 0.7690 H 0 0 0 0 0 0 -12.9802 1.6044 1.6236 H 0 0 0 0 0 0 -13.4998 1.5876 4.0563 H 0 0 0 0 0 0 -12.0024 0.3844 5.6391 H 0 0 0 0 0 0 -9.9822 -0.7886 4.7942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01982008 > 2_R_16_4_1_3 > -33.382 > 0.000100445 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC01982008-1956 $$$$ ZINC01982009 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.7947 -2.0203 4.1626 C 0 0 0 0 0 0 -4.8946 -1.1986 2.8658 C 0 0 1 0 0 0 -4.8092 -0.1445 3.1389 H 0 0 0 0 0 0 -3.7684 -1.5288 1.8588 C 0 0 0 0 0 0 -2.9887 -2.4523 2.0896 O 0 0 0 0 0 0 -3.7092 -0.7512 0.7651 N 0 0 0 0 0 0 -2.8993 -0.8709 -0.3926 C 0 0 0 0 0 0 -1.6520 -1.5386 -0.4114 C 0 0 0 0 0 0 -0.9036 -1.6045 -1.6007 C 0 0 0 0 0 0 -1.3924 -1.0006 -2.7728 C 0 0 0 0 0 0 -2.6271 -0.3248 -2.7563 C 0 0 0 0 0 0 -3.3896 -0.2490 -1.5638 C 0 0 0 0 0 0 -4.6061 0.3986 -1.4686 O 0 0 0 0 0 0 -5.1042 1.0638 -2.6202 C 0 0 0 0 0 0 -6.1735 -1.4711 2.2841 O 0 0 0 0 0 0 -6.7687 -0.5869 1.4676 C 0 0 0 0 0 0 -6.3348 0.5360 1.1964 O 0 0 0 0 0 0 -8.0500 -1.1205 0.8365 C 0 0 0 0 0 0 -8.2729 -0.4087 -0.4127 N 0 0 0 0 0 0 -8.6762 -0.9821 -1.5463 C 0 0 0 0 0 0 -9.0000 -2.1641 -1.6231 O 0 0 0 0 0 0 -8.6084 -0.1086 -2.7655 C 0 0 0 0 0 0 -8.9148 1.2712 -2.6949 C 0 0 0 0 0 0 -8.8407 2.0755 -3.8501 C 0 0 0 0 0 0 -8.4712 1.5073 -5.0839 C 0 0 0 0 0 0 -8.1843 0.1319 -5.1657 C 0 0 0 0 0 0 -8.2587 -0.6735 -4.0118 C 0 0 0 0 0 0 -8.3720 2.4957 -6.4932 Cl 0 0 0 0 0 0 -4.8894 -3.0882 3.9619 H 0 0 0 0 0 0 -3.8349 -1.8608 4.6552 H 0 0 0 0 0 0 -5.5791 -1.7412 4.8655 H 0 0 0 0 0 0 -4.4516 -0.0663 0.6784 H 0 0 0 0 0 0 -1.2492 -2.0028 0.4763 H 0 0 0 0 0 0 0.0461 -2.1196 -1.6106 H 0 0 0 0 0 0 -0.8178 -1.0538 -3.6863 H 0 0 0 0 0 0 -2.9672 0.1267 -3.6752 H 0 0 0 0 0 0 -4.4113 1.8280 -2.9746 H 0 0 0 0 0 0 -5.3134 0.3604 -3.4273 H 0 0 0 0 0 0 -6.0383 1.5641 -2.3680 H 0 0 0 0 0 0 -7.9529 -2.1943 0.6667 H 0 0 0 0 0 0 -8.8897 -0.9619 1.5125 H 0 0 0 0 0 0 -7.9082 0.5316 -0.4541 H 0 0 0 0 0 0 -9.2144 1.7215 -1.7596 H 0 0 0 0 0 0 -9.0718 3.1294 -3.7937 H 0 0 0 0 0 0 -7.9102 -0.3057 -6.1145 H 0 0 0 0 0 0 -8.0416 -1.7308 -4.0801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01982009 > 2_S_15_4_1_3 > -35.6715 > 9.26309e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC01982009-1957 $$$$ ZINC01982010 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.6931 3.4935 -3.9061 C 0 0 0 0 0 0 2.7249 2.4912 -2.7394 C 0 0 2 0 0 0 2.6921 1.4876 -3.1692 H 0 0 0 0 0 0 1.5195 2.6461 -1.7832 C 0 0 0 0 0 0 0.7301 3.5778 -1.9350 O 0 0 0 0 0 0 1.4059 1.7143 -0.8224 N 0 0 0 0 0 0 0.5115 1.6450 0.2756 C 0 0 0 0 0 0 -0.7540 2.2774 0.2973 C 0 0 0 0 0 0 -1.5876 2.1516 1.4234 C 0 0 0 0 0 0 -1.1660 1.3909 2.5283 C 0 0 0 0 0 0 0.0872 0.7499 2.5068 C 0 0 0 0 0 0 0.9354 0.8667 1.3772 C 0 0 0 0 0 0 2.1751 0.2649 1.2809 O 0 0 0 0 0 0 2.6095 -0.5532 2.3573 C 0 0 0 0 0 0 3.9496 2.7003 -2.0290 O 0 0 0 0 0 0 4.5116 1.7171 -1.3077 C 0 0 0 0 0 0 4.0944 0.5581 -1.2371 O 0 0 0 0 0 0 5.7270 2.1772 -0.5103 C 0 0 0 0 0 0 5.8815 1.2931 0.6348 N 0 0 0 0 0 0 6.1842 1.7004 1.8673 C 0 0 0 0 0 0 6.4649 2.8643 2.1401 O 0 0 0 0 0 0 6.0561 0.6550 2.9371 C 0 0 0 0 0 0 6.4094 -0.6928 2.6892 C 0 0 0 0 0 0 6.2774 -1.6605 3.7056 C 0 0 0 0 0 0 5.8027 -1.2886 4.9776 C 0 0 0 0 0 0 5.4681 0.0535 5.2374 C 0 0 0 0 0 0 5.6003 1.0221 4.2225 C 0 0 0 0 0 0 5.6331 -2.4763 6.2158 Cl 0 0 0 0 0 0 3.5342 3.3373 -4.5808 H 0 0 0 0 0 0 1.7766 3.3894 -4.4880 H 0 0 0 0 0 0 2.7398 4.5217 -3.5450 H 0 0 0 0 0 0 2.1610 1.0391 -0.7807 H 0 0 0 0 0 0 -1.1062 2.8597 -0.5410 H 0 0 0 0 0 0 -2.5512 2.6404 1.4365 H 0 0 0 0 0 0 -1.8061 1.2968 3.3937 H 0 0 0 0 0 0 0.3741 0.1744 3.3731 H 0 0 0 0 0 0 3.5743 -0.9918 2.1062 H 0 0 0 0 0 0 2.7381 0.0271 3.2720 H 0 0 0 0 0 0 1.9169 -1.3752 2.5428 H 0 0 0 0 0 0 6.6177 2.1373 -1.1367 H 0 0 0 0 0 0 5.5848 3.2118 -0.1934 H 0 0 0 0 0 0 5.5441 0.3499 0.5107 H 0 0 0 0 0 0 6.7893 -0.9937 1.7235 H 0 0 0 0 0 0 6.5445 -2.6895 3.5136 H 0 0 0 0 0 0 5.1130 0.3404 6.2165 H 0 0 0 0 0 0 5.3461 2.0531 4.4278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01982010 > 2_R_15_4_1_3 > -35.6715 > 8.53088e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC01982010-1958 $$$$ ZINC01982134 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.0067 0.7415 3.8592 C 0 0 0 0 0 0 -2.6945 0.4746 5.3279 C 0 0 0 0 0 0 -1.4001 0.7637 5.8352 C 0 0 0 0 0 0 -1.1112 0.5099 7.1971 C 0 0 0 0 0 0 -2.0894 -0.0391 8.0442 C 0 0 0 0 0 0 -3.3697 -0.3270 7.5416 C 0 0 0 0 0 0 -3.6784 -0.0706 6.1929 C 0 0 0 0 0 0 -5.2782 -0.4316 5.6448 Cl 0 0 0 0 0 0 -0.4423 1.3595 4.9676 N 0 0 0 0 0 0 0.8977 1.2515 4.9851 C 0 0 0 0 0 0 1.5188 0.5761 5.8053 O 0 0 0 0 0 0 1.6601 2.0375 3.8943 C 0 0 1 0 0 0 1.2969 3.0676 3.9018 H 0 0 0 0 0 0 3.1768 2.0844 4.1470 C 0 0 0 0 0 0 1.4587 1.4465 2.6072 O 0 0 0 0 0 0 0.3525 1.6933 1.8900 C 0 0 0 0 0 0 -0.5908 2.3974 2.2591 O 0 0 0 0 0 0 0.3581 0.9744 0.5412 C 0 0 0 0 0 0 -0.8432 1.3021 -0.2248 N 0 0 0 0 0 0 -2.0153 0.6402 -0.0935 C 0 0 0 0 0 0 -2.2578 -0.3390 0.6103 O 0 0 0 0 0 0 -2.9874 1.3409 -0.9678 C 0 0 0 0 0 0 -4.3435 1.0741 -1.2179 C 0 0 0 0 0 0 -5.0115 1.9437 -2.1142 C 0 0 0 0 0 0 -4.3265 3.0307 -2.7217 C 0 0 0 0 0 0 -2.9585 3.2724 -2.4461 C 0 0 0 0 0 0 -2.3257 2.3910 -1.5540 C 0 0 0 0 0 0 -0.9282 2.3655 -1.0560 C 0 0 0 0 0 0 -0.0440 3.1670 -1.3544 O 0 0 0 0 0 0 -2.2305 0.3101 3.2280 H 0 0 0 0 0 0 -3.9472 0.3049 3.5287 H 0 0 0 0 0 0 -3.0522 1.8138 3.6696 H 0 0 0 0 0 0 -0.1406 0.7383 7.6135 H 0 0 0 0 0 0 -1.8577 -0.2334 9.0812 H 0 0 0 0 0 0 -4.1232 -0.7441 8.1936 H 0 0 0 0 0 0 -0.8132 1.8532 4.1644 H 0 0 0 0 0 0 3.6815 2.6868 3.3921 H 0 0 0 0 0 0 3.3994 2.5187 5.1223 H 0 0 0 0 0 0 3.6125 1.0847 4.1233 H 0 0 0 0 0 0 0.4135 -0.1018 0.7093 H 0 0 0 0 0 0 1.2501 1.2633 -0.0159 H 0 0 0 0 0 0 -4.8481 0.2432 -0.7445 H 0 0 0 0 0 0 -6.0561 1.7792 -2.3382 H 0 0 0 0 0 0 -4.8569 3.6823 -3.4017 H 0 0 0 0 0 0 -2.4210 4.0954 -2.8965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01982134 > 12_R_15_10_14_13 > -18.9954 > 0.000107509 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC01982134-1959 $$$$ ZINC01982135 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.5477 1.3843 2.5030 C 0 0 0 0 0 0 -0.1421 1.3574 1.9119 C 0 0 0 0 0 0 0.0278 1.2213 0.5087 C 0 0 0 0 0 0 1.3330 1.2022 -0.0380 C 0 0 0 0 0 0 2.4579 1.3321 0.7949 C 0 0 0 0 0 0 2.2895 1.4687 2.1833 C 0 0 0 0 0 0 0.9997 1.4784 2.7457 C 0 0 0 0 0 0 0.8652 1.6317 4.4628 Cl 0 0 0 0 0 0 -1.1254 1.0475 -0.3068 N 0 0 0 0 0 0 -1.3199 1.4128 -1.5860 C 0 0 0 0 0 0 -0.4731 1.9876 -2.2694 O 0 0 0 0 0 0 -2.7006 1.0713 -2.1909 C 0 0 2 0 0 0 -2.9063 0.0169 -1.9934 H 0 0 0 0 0 0 -2.7461 1.2694 -3.7157 C 0 0 0 0 0 0 -3.7228 1.8945 -1.6217 O 0 0 0 0 0 0 -4.2696 1.6070 -0.4312 C 0 0 0 0 0 0 -3.9413 0.6629 0.2918 O 0 0 0 0 0 0 -5.3529 2.6076 -0.0289 C 0 0 0 0 0 0 -5.9506 2.2355 1.2523 N 0 0 0 0 0 0 -7.0086 1.4007 1.3652 C 0 0 0 0 0 0 -7.6657 0.8835 0.4630 O 0 0 0 0 0 0 -7.2360 1.2148 2.8197 C 0 0 0 0 0 0 -8.2042 0.4587 3.5006 C 0 0 0 0 0 0 -8.1544 0.4810 4.9159 C 0 0 0 0 0 0 -7.1636 1.2374 5.5985 C 0 0 0 0 0 0 -6.2009 1.9885 4.8809 C 0 0 0 0 0 0 -6.2795 1.9460 3.4793 C 0 0 0 0 0 0 -5.4377 2.6018 2.4490 C 0 0 0 0 0 0 -4.4642 3.3211 2.6680 O 0 0 0 0 0 0 -2.0082 0.3990 2.4324 H 0 0 0 0 0 0 -1.5741 1.6900 3.5471 H 0 0 0 0 0 0 -2.1676 2.0969 1.9599 H 0 0 0 0 0 0 1.4914 1.0806 -1.0999 H 0 0 0 0 0 0 3.4498 1.3208 0.3675 H 0 0 0 0 0 0 3.1539 1.5635 2.8241 H 0 0 0 0 0 0 -1.9521 0.6915 0.1584 H 0 0 0 0 0 0 -1.9804 0.6725 -4.2125 H 0 0 0 0 0 0 -3.7132 0.9729 -4.1209 H 0 0 0 0 0 0 -2.5769 2.3131 -3.9839 H 0 0 0 0 0 0 -4.9135 3.6035 0.0375 H 0 0 0 0 0 0 -6.1178 2.6401 -0.8057 H 0 0 0 0 0 0 -8.9487 -0.1126 2.9635 H 0 0 0 0 0 0 -8.8784 -0.0858 5.4842 H 0 0 0 0 0 0 -7.1437 1.2386 6.6792 H 0 0 0 0 0 0 -5.4384 2.5685 5.3824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01982135 > 12_S_15_10_14_13 > -18.9954 > 0.000140831 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC01982135-1960 $$$$ ZINC01982335 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4852 8.6385 -1.7777 C 0 0 0 0 0 0 -1.1303 8.1295 -1.2783 C 0 0 0 0 0 0 -1.1903 6.7224 -1.1233 O 0 0 0 0 0 0 -0.1022 6.0521 -0.6916 C 0 0 0 0 0 0 0.9581 6.6199 -0.4158 O 0 0 0 0 0 0 -0.3250 4.5645 -0.5866 C 0 0 0 0 0 0 -1.6303 4.0477 -0.7978 C 0 0 0 0 0 0 -1.8997 2.6698 -0.7053 C 0 0 0 0 0 0 -0.8664 1.7713 -0.3977 C 0 0 0 0 0 0 0.4354 2.2531 -0.1849 C 0 0 0 0 0 0 0.7200 3.6355 -0.2765 C 0 0 0 0 0 0 2.0725 4.0291 -0.0546 N 0 0 0 0 0 0 2.9769 4.1944 -1.0399 C 0 0 0 0 0 0 2.7756 4.0256 -2.2435 O 0 0 0 0 0 0 4.2069 4.6120 -0.3879 C 0 0 0 0 0 0 3.9469 4.7041 0.9173 C 0 0 0 0 0 0 2.5804 4.3093 1.1597 C 0 0 0 0 0 0 1.9943 4.2268 2.2412 O 0 0 0 0 0 0 5.0659 5.2117 2.1329 Cl 0 0 0 0 0 0 5.4048 4.9463 -1.0272 N 0 0 0 0 0 0 5.9898 4.3853 -2.1073 C 0 0 0 0 0 0 5.6755 3.0880 -2.5720 C 0 0 0 0 0 0 6.3410 2.5454 -3.6888 C 0 0 0 0 0 0 7.3457 3.2835 -4.3579 C 0 0 0 0 0 0 7.6699 4.5722 -3.8792 C 0 0 0 0 0 0 7.0025 5.1140 -2.7633 C 0 0 0 0 0 0 8.0678 2.7409 -5.5460 C 0 0 0 0 0 0 8.9522 3.3568 -6.1433 O 0 0 0 0 0 0 7.6559 1.5093 -5.8965 O 0 0 0 0 0 0 8.2513 0.8717 -7.0126 C 0 0 0 0 0 0 -2.4691 9.7206 -1.9070 H 0 0 0 0 0 0 -2.7419 8.1903 -2.7379 H 0 0 0 0 0 0 -3.2790 8.3974 -1.0704 H 0 0 0 0 0 0 -0.8804 8.5970 -0.3246 H 0 0 0 0 0 0 -0.3446 8.3906 -1.9889 H 0 0 0 0 0 0 -2.4569 4.7025 -1.0322 H 0 0 0 0 0 0 -2.9027 2.3032 -0.8694 H 0 0 0 0 0 0 -1.0714 0.7131 -0.3250 H 0 0 0 0 0 0 1.2207 1.5490 0.0499 H 0 0 0 0 0 0 5.9656 5.6455 -0.5628 H 0 0 0 0 0 0 4.9252 2.4865 -2.0828 H 0 0 0 0 0 0 6.0672 1.5549 -4.0220 H 0 0 0 0 0 0 8.4357 5.1554 -4.3716 H 0 0 0 0 0 0 7.2720 6.1039 -2.4253 H 0 0 0 0 0 0 7.8060 -0.1120 -7.1601 H 0 0 0 0 0 0 8.0976 1.4556 -7.9210 H 0 0 0 0 0 0 9.3235 0.7417 -6.8596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01982335 > 62.7135 > 0.000113027 > 1 > ZINC01982335-1961 $$$$ ZINC01984566 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2858 -3.0895 7.2480 C 0 0 0 0 0 0 -2.5907 -1.9398 6.5426 C 0 0 0 0 0 0 -2.8685 -1.6776 5.1855 C 0 0 0 0 0 0 -2.2291 -0.6133 4.5222 C 0 0 0 0 0 0 -1.3106 0.2112 5.2051 C 0 0 0 0 0 0 -1.0247 -0.0636 6.5647 C 0 0 0 0 0 0 -1.6618 -1.1284 7.2313 C 0 0 0 0 0 0 -1.2852 -1.4294 8.8908 Cl 0 0 0 0 0 0 -0.6860 1.2552 4.4668 N 0 0 0 0 0 0 -0.1200 2.3896 4.9230 C 0 0 0 0 0 0 -0.1055 2.7144 6.1094 O 0 0 0 0 0 0 0.5030 3.3347 3.8785 C 0 0 1 0 0 0 -0.2560 4.0898 3.6626 H 0 0 0 0 0 0 1.7720 4.0253 4.4157 C 0 0 0 0 0 0 0.8285 2.5891 2.7062 O 0 0 0 0 0 0 0.8203 3.1659 1.4974 C 0 0 0 0 0 0 0.5667 4.3424 1.2547 O 0 0 0 0 0 0 1.0491 2.1561 0.3793 C 0 0 0 0 0 0 -0.2334 1.8007 -0.2282 N 0 0 0 0 0 0 -1.2074 1.1094 0.4104 C 0 0 0 0 0 0 -1.1911 0.6607 1.5585 O 0 0 0 0 0 0 -2.3436 1.0163 -0.5370 C 0 0 0 0 0 0 -3.6004 0.4052 -0.3949 C 0 0 0 0 0 0 -4.4833 0.4957 -1.4985 C 0 0 0 0 0 0 -4.0994 1.1774 -2.6848 C 0 0 0 0 0 0 -2.8242 1.7840 -2.7937 C 0 0 0 0 0 0 -1.9727 1.6757 -1.6820 C 0 0 0 0 0 0 -0.5966 2.1908 -1.4717 C 0 0 0 0 0 0 0.0600 2.8289 -2.2921 O 0 0 0 0 0 0 -3.8545 -2.7204 8.1021 H 0 0 0 0 0 0 -3.9740 -3.6119 6.5836 H 0 0 0 0 0 0 -2.5520 -3.8100 7.6105 H 0 0 0 0 0 0 -3.5733 -2.2919 4.6446 H 0 0 0 0 0 0 -2.4592 -0.4334 3.4825 H 0 0 0 0 0 0 -0.3103 0.5261 7.1188 H 0 0 0 0 0 0 -0.6967 1.1533 3.4574 H 0 0 0 0 0 0 2.1939 4.7071 3.6775 H 0 0 0 0 0 0 1.5533 4.6115 5.3091 H 0 0 0 0 0 0 2.5385 3.2956 4.6779 H 0 0 0 0 0 0 1.5311 1.2626 0.7770 H 0 0 0 0 0 0 1.7246 2.5899 -0.3592 H 0 0 0 0 0 0 -3.8767 -0.1079 0.5157 H 0 0 0 0 0 0 -5.4625 0.0418 -1.4379 H 0 0 0 0 0 0 -4.7899 1.2353 -3.5145 H 0 0 0 0 0 0 -2.5149 2.3086 -3.6873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01984566 > 12_R_15_10_14_13 > -16.0002 > 0.00012675 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC01984566-1962 $$$$ ZINC01984771 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4647 3.7006 -1.4346 C 0 0 0 0 0 0 -4.4294 2.1685 -1.3053 C 0 0 1 0 0 0 -4.2676 1.7526 -2.3020 H 0 0 0 0 0 0 -3.2983 1.6713 -0.3750 C 0 0 0 0 0 0 -2.5808 2.4759 0.2165 O 0 0 0 0 0 0 -3.1588 0.3381 -0.2906 N 0 0 0 0 0 0 -2.4218 -0.4626 0.6213 C 0 0 0 0 0 0 -1.5357 0.0442 1.6022 C 0 0 0 0 0 0 -0.8778 -0.8364 2.4802 C 0 0 0 0 0 0 -1.0915 -2.2222 2.3790 C 0 0 0 0 0 0 -1.9697 -2.7321 1.4049 C 0 0 0 0 0 0 -2.6460 -1.8542 0.5233 C 0 0 0 0 0 0 -3.5477 -2.2695 -0.4347 O 0 0 0 0 0 0 -3.7781 -3.6620 -0.5922 C 0 0 0 0 0 0 0.1869 -0.2196 3.6882 Cl 0 0 0 0 0 0 -5.6905 1.7543 -0.7727 O 0 0 0 0 0 0 -6.1698 0.5188 -0.9891 C 0 0 0 0 0 0 -5.6987 -0.3007 -1.7743 O 0 0 0 0 0 0 -7.2516 0.1285 0.0104 C 0 0 0 0 0 0 -6.6057 -0.5132 1.1566 N 0 0 0 0 0 0 -6.4551 -1.8534 1.2720 C 0 0 0 0 0 0 -6.8853 -2.7366 0.5318 O 0 0 0 0 0 0 -5.6330 -2.0773 2.4869 C 0 0 0 0 0 0 -5.1667 -3.2702 3.0637 C 0 0 0 0 0 0 -4.3605 -3.1490 4.2219 C 0 0 0 0 0 0 -4.0463 -1.8719 4.7601 C 0 0 0 0 0 0 -4.5374 -0.6889 4.1563 C 0 0 0 0 0 0 -5.3383 -0.8454 3.0135 C 0 0 0 0 0 0 -5.9854 0.1703 2.1485 C 0 0 0 0 0 0 -5.9332 1.3870 2.3136 O 0 0 0 0 0 0 -4.6335 4.1737 -0.4662 H 0 0 0 0 0 0 -3.5233 4.0832 -1.8303 H 0 0 0 0 0 0 -5.2620 4.0189 -2.1054 H 0 0 0 0 0 0 -3.7631 -0.1968 -0.9058 H 0 0 0 0 0 0 -1.3478 1.1010 1.7103 H 0 0 0 0 0 0 -0.5849 -2.8935 3.0565 H 0 0 0 0 0 0 -2.1173 -3.7999 1.3647 H 0 0 0 0 0 0 -4.1883 -4.1059 0.3153 H 0 0 0 0 0 0 -4.5069 -3.8154 -1.3883 H 0 0 0 0 0 0 -2.8648 -4.1885 -0.8721 H 0 0 0 0 0 0 -7.8004 1.0147 0.3310 H 0 0 0 0 0 0 -7.9612 -0.5496 -0.4650 H 0 0 0 0 0 0 -5.4102 -4.2319 2.6344 H 0 0 0 0 0 0 -3.9753 -4.0381 4.7004 H 0 0 0 0 0 0 -3.4232 -1.8008 5.6405 H 0 0 0 0 0 0 -4.3051 0.2921 4.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01984771 > 2_S_16_4_1_3 > -26.9753 > 0.000107914 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC01984771-1963 $$$$ ZINC01989644 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.3670 9.2395 5.9218 C 0 0 0 0 0 0 -6.5194 8.4860 4.8932 C 0 0 0 0 0 0 -6.6888 9.0866 3.6211 O 0 0 0 0 0 0 -6.0336 8.5849 2.5541 C 0 0 0 0 0 0 -5.2773 7.6135 2.6391 O 0 0 0 0 0 0 -6.3241 9.3295 1.2756 C 0 0 0 0 0 0 -7.1054 10.5136 1.3313 C 0 0 0 0 0 0 -7.4018 11.2546 0.1725 C 0 0 0 0 0 0 -6.9218 10.8283 -1.0755 C 0 0 0 0 0 0 -6.1476 9.6598 -1.1621 C 0 0 0 0 0 0 -5.8440 8.9049 -0.0052 C 0 0 0 0 0 0 -5.0606 7.7283 -0.1932 N 0 0 0 0 0 0 -5.5837 6.4976 -0.3596 C 0 0 0 0 0 0 -6.7834 6.2181 -0.3845 O 0 0 0 0 0 0 -4.4512 5.5962 -0.4944 C 0 0 0 0 0 0 -3.3468 6.3329 -0.3628 C 0 0 0 0 0 0 -3.7149 7.7174 -0.1908 C 0 0 0 0 0 0 -2.9697 8.6932 -0.0802 O 0 0 0 0 0 0 -1.7266 5.7315 -0.3955 Cl 0 0 0 0 0 0 -4.5157 4.2063 -0.6365 N 0 0 0 0 0 0 -5.4051 3.4488 -1.3137 C 0 0 0 0 0 0 -5.4739 2.0754 -1.0046 C 0 0 0 0 0 0 -6.3635 1.2279 -1.6932 C 0 0 0 0 0 0 -7.1986 1.7346 -2.7135 C 0 0 0 0 0 0 -7.1146 3.1087 -3.0384 C 0 0 0 0 0 0 -6.2219 3.9540 -2.3505 C 0 0 0 0 0 0 -8.1332 0.8095 -3.4177 C 0 0 0 0 0 0 -8.1938 -0.3969 -3.1867 O 0 0 0 0 0 0 -9.0581 1.4011 -4.4756 C 0 0 0 0 0 0 -7.0671 10.2857 5.9856 H 0 0 0 0 0 0 -8.4241 9.2076 5.6568 H 0 0 0 0 0 0 -7.2569 8.7987 6.9125 H 0 0 0 0 0 0 -6.8212 7.4384 4.8513 H 0 0 0 0 0 0 -5.4668 8.5143 5.1791 H 0 0 0 0 0 0 -7.4916 10.8819 2.2706 H 0 0 0 0 0 0 -7.9974 12.1533 0.2435 H 0 0 0 0 0 0 -7.1469 11.3968 -1.9662 H 0 0 0 0 0 0 -5.7859 9.3440 -2.1301 H 0 0 0 0 0 0 -3.7397 3.6929 -0.2446 H 0 0 0 0 0 0 -4.8534 1.6566 -0.2258 H 0 0 0 0 0 0 -6.4057 0.1797 -1.4301 H 0 0 0 0 0 0 -7.7275 3.5393 -3.8160 H 0 0 0 0 0 0 -6.1779 4.9933 -2.6373 H 0 0 0 0 0 0 -9.7082 0.6255 -4.8800 H 0 0 0 0 0 0 -9.6831 2.1802 -4.0404 H 0 0 0 0 0 0 -8.4770 1.8238 -5.2944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01989644 > 67.5964 > 5.91153e-05 > 1 > ZINC01989644-1964 $$$$ ZINC01989645 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.8389 8.6598 7.3460 C 0 0 0 0 0 0 -7.0441 9.2462 5.9448 C 0 0 0 0 0 0 -6.2306 8.5074 4.8757 C 0 0 0 0 0 0 -6.4719 9.1042 3.6141 O 0 0 0 0 0 0 -5.8599 8.6139 2.5177 C 0 0 0 0 0 0 -5.0827 7.6565 2.5659 O 0 0 0 0 0 0 -6.2251 9.3520 1.2547 C 0 0 0 0 0 0 -7.0176 10.5263 1.3488 C 0 0 0 0 0 0 -7.3821 11.2611 0.2056 C 0 0 0 0 0 0 -6.9611 10.8385 -1.0647 C 0 0 0 0 0 0 -6.1776 9.6797 -1.1892 C 0 0 0 0 0 0 -5.8058 8.9309 -0.0484 C 0 0 0 0 0 0 -5.0186 7.7635 -0.2744 N 0 0 0 0 0 0 -5.5340 6.5254 -0.4072 C 0 0 0 0 0 0 -6.7295 6.2306 -0.3653 O 0 0 0 0 0 0 -4.3990 5.6379 -0.6000 C 0 0 0 0 0 0 -3.2986 6.3893 -0.5318 C 0 0 0 0 0 0 -3.6748 7.7698 -0.3455 C 0 0 0 0 0 0 -2.9374 8.7555 -0.2797 O 0 0 0 0 0 0 -1.6750 5.8084 -0.6504 Cl 0 0 0 0 0 0 -4.4530 4.2467 -0.7327 N 0 0 0 0 0 0 -5.3683 3.4746 -1.3570 C 0 0 0 0 0 0 -5.4024 2.1021 -1.0388 C 0 0 0 0 0 0 -6.3174 1.2400 -1.6741 C 0 0 0 0 0 0 -7.2135 1.7311 -2.6492 C 0 0 0 0 0 0 -7.1651 3.1045 -2.9841 C 0 0 0 0 0 0 -6.2471 3.9644 -2.3496 C 0 0 0 0 0 0 -8.1732 0.7908 -3.2972 C 0 0 0 0 0 0 -8.2056 -0.4151 -3.0582 O 0 0 0 0 0 0 -9.1621 1.3654 -4.3055 C 0 0 0 0 0 0 -7.1423 7.6130 7.3837 H 0 0 0 0 0 0 -5.7926 8.7169 7.6481 H 0 0 0 0 0 0 -7.4281 9.2030 8.0853 H 0 0 0 0 0 0 -6.7659 10.3008 5.9489 H 0 0 0 0 0 0 -8.1032 9.2068 5.6870 H 0 0 0 0 0 0 -6.5135 7.4540 4.8454 H 0 0 0 0 0 0 -5.1658 8.5560 5.1091 H 0 0 0 0 0 0 -7.3597 10.8916 2.3060 H 0 0 0 0 0 0 -7.9846 12.1524 0.3058 H 0 0 0 0 0 0 -7.2385 11.4023 -1.9435 H 0 0 0 0 0 0 -5.8618 9.3665 -2.1740 H 0 0 0 0 0 0 -3.6503 3.7450 -0.3817 H 0 0 0 0 0 0 -4.7349 1.6950 -0.2934 H 0 0 0 0 0 0 -6.3316 0.1927 -1.4046 H 0 0 0 0 0 0 -7.8250 3.5235 -3.7287 H 0 0 0 0 0 0 -6.2322 5.0028 -2.6428 H 0 0 0 0 0 0 -9.8233 0.5797 -4.6703 H 0 0 0 0 0 0 -9.7723 2.1388 -3.8400 H 0 0 0 0 0 0 -8.6321 1.7914 -5.1566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01989645 > 68.3683 > 6.60968e-05 > 1 > ZINC01989645-1965 $$$$ ZINC01989646 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7801 2.4905 -2.6790 C 0 0 0 0 0 0 -0.5382 2.1469 -1.2018 C 0 0 0 0 0 0 -1.6788 2.6409 -0.3038 C 0 0 0 0 0 0 -0.4494 0.7363 -1.0508 O 0 0 0 0 0 0 0.7441 0.1001 -1.1163 C 0 0 0 0 0 0 1.8082 0.6937 -1.3114 O 0 0 0 0 0 0 0.6264 -1.3912 -0.9366 C 0 0 0 0 0 0 -0.6020 -1.9321 -0.4749 C 0 0 0 0 0 0 -0.7665 -3.3150 -0.2746 C 0 0 0 0 0 0 0.2979 -4.1933 -0.5312 C 0 0 0 0 0 0 1.5242 -3.6866 -0.9915 C 0 0 0 0 0 0 1.7019 -2.2991 -1.2003 C 0 0 0 0 0 0 2.9750 -1.8777 -1.6863 N 0 0 0 0 0 0 3.2371 -1.6255 -2.9840 C 0 0 0 0 0 0 2.4392 -1.7297 -3.9172 O 0 0 0 0 0 0 4.6279 -1.2066 -3.0377 C 0 0 0 0 0 0 5.0831 -1.1999 -1.7837 C 0 0 0 0 0 0 4.0402 -1.6527 -0.8953 C 0 0 0 0 0 0 4.1019 -1.8201 0.3245 O 0 0 0 0 0 0 6.6719 -0.7281 -1.2930 Cl 0 0 0 0 0 0 5.3217 -0.7944 -4.1800 N 0 0 0 0 0 0 5.2410 -1.2486 -5.4492 C 0 0 0 0 0 0 4.7174 -2.5175 -5.7857 C 0 0 0 0 0 0 4.6805 -2.9468 -7.1269 C 0 0 0 0 0 0 5.1809 -2.1206 -8.1603 C 0 0 0 0 0 0 5.7251 -0.8629 -7.8180 C 0 0 0 0 0 0 5.7583 -0.4345 -6.4767 C 0 0 0 0 0 0 5.1564 -2.5396 -9.5918 C 0 0 0 0 0 0 5.6239 -1.8603 -10.5042 O 0 0 0 0 0 0 4.5145 -3.8804 -9.9304 C 0 0 0 0 0 0 -0.8693 3.5675 -2.8217 H 0 0 0 0 0 0 0.0456 2.1446 -3.3018 H 0 0 0 0 0 0 -1.6938 2.0256 -3.0504 H 0 0 0 0 0 0 0.3838 2.6255 -0.8671 H 0 0 0 0 0 0 -1.4872 2.3922 0.7404 H 0 0 0 0 0 0 -1.7899 3.7233 -0.3702 H 0 0 0 0 0 0 -2.6300 2.1879 -0.5849 H 0 0 0 0 0 0 -1.4438 -1.2911 -0.2570 H 0 0 0 0 0 0 -1.7113 -3.7008 0.0803 H 0 0 0 0 0 0 0.1743 -5.2551 -0.3754 H 0 0 0 0 0 0 2.3336 -4.3756 -1.1861 H 0 0 0 0 0 0 6.0491 -0.1119 -4.0240 H 0 0 0 0 0 0 4.3382 -3.1826 -5.0252 H 0 0 0 0 0 0 4.2621 -3.9191 -7.3396 H 0 0 0 0 0 0 6.1185 -0.2154 -8.5898 H 0 0 0 0 0 0 6.1762 0.5356 -6.2501 H 0 0 0 0 0 0 3.4768 -3.8989 -9.5987 H 0 0 0 0 0 0 4.5333 -4.0427 -11.0079 H 0 0 0 0 0 0 5.0583 -4.6936 -9.4508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01989646 > 68.0646 > 9.67641e-05 > 1 > ZINC01989646-1966 $$$$ ZINC01989717 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.4086 -0.1756 -1.4276 C 0 0 0 0 0 0 -5.6915 -0.7432 -1.2990 C 0 0 0 0 0 0 -6.7712 -0.2641 -2.0760 C 0 0 0 0 0 0 -6.5329 0.7655 -3.0092 C 0 0 0 0 0 0 -5.2501 1.3321 -3.1408 C 0 0 0 0 0 0 -4.1803 0.8792 -2.3405 C 0 0 0 0 0 0 -2.8167 1.4880 -2.5023 C 0 0 0 0 0 0 -2.4473 1.9458 -3.5815 O 0 0 0 0 0 0 -2.0784 1.5485 -1.3914 N 0 0 0 0 0 0 -0.7406 2.1074 -1.2968 C 0 0 0 0 0 0 0.0642 1.2816 -0.2884 C 0 0 1 0 0 0 0.2008 0.2625 -0.6568 H 0 0 0 0 0 0 1.4163 1.8807 0.0945 C 0 0 0 0 0 0 1.6269 1.4179 1.5313 C 0 0 0 0 0 0 0.3010 0.7584 1.9185 C 0 0 0 0 0 0 -0.6255 1.2277 0.9506 O 0 0 0 0 0 0 -8.0160 -0.7846 -2.0131 N 0 0 0 0 0 0 -8.6069 -1.5639 -1.0136 C 0 0 0 0 0 0 -9.5139 -2.5242 -1.1854 C 0 0 0 0 0 0 -9.9075 -3.0421 0.1018 C 0 0 0 0 0 0 -10.7140 -3.9457 0.3305 O 0 0 0 0 0 0 -9.2138 -2.3251 1.0111 N 0 0 0 0 0 0 -8.4224 -1.4031 0.4188 C 0 0 0 0 0 0 -7.7006 -0.5866 0.9927 O 0 0 0 0 0 0 -9.3113 -2.5149 2.4284 C 0 0 0 0 0 0 -9.4905 -1.4082 3.2947 C 0 0 0 0 0 0 -9.5843 -1.5975 4.6872 C 0 0 0 0 0 0 -9.5028 -2.8916 5.2311 C 0 0 0 0 0 0 -9.3267 -3.9985 4.3820 C 0 0 0 0 0 0 -9.2304 -3.8135 2.9891 C 0 0 0 0 0 0 -9.5934 -3.0715 6.5694 F 0 0 0 0 0 0 -10.1316 -3.0648 -2.7064 Cl 0 0 0 0 0 0 -3.6020 -0.5674 -0.8252 H 0 0 0 0 0 0 -5.8233 -1.5549 -0.6004 H 0 0 0 0 0 0 -7.3329 1.1403 -3.6307 H 0 0 0 0 0 0 -5.0839 2.1233 -3.8589 H 0 0 0 0 0 0 -2.4696 1.1958 -0.5305 H 0 0 0 0 0 0 -0.8224 3.1451 -0.9714 H 0 0 0 0 0 0 -0.2369 2.1106 -2.2655 H 0 0 0 0 0 0 2.2137 1.5596 -0.5765 H 0 0 0 0 0 0 1.3745 2.9703 0.0664 H 0 0 0 0 0 0 2.4560 0.7153 1.6217 H 0 0 0 0 0 0 1.8398 2.2709 2.1768 H 0 0 0 0 0 0 0.3758 -0.3280 1.8474 H 0 0 0 0 0 0 -0.0161 1.0115 2.9307 H 0 0 0 0 0 0 -8.5477 -0.6878 -2.8662 H 0 0 0 0 0 0 -9.5535 -0.4032 2.9019 H 0 0 0 0 0 0 -9.7177 -0.7499 5.3427 H 0 0 0 0 0 0 -9.2673 -4.9907 4.8037 H 0 0 0 0 0 0 -9.0982 -4.6811 2.3583 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01989717 > 11_R_16_10_13_12 > 48.4259 > 4.47369e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC01989717-1967 $$$$ ZINC01989718 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.0618 -0.0073 -1.2642 C 0 0 0 0 0 0 0.7580 1.3099 -0.8683 C 0 0 0 0 0 0 1.5087 1.9449 0.1414 C 0 0 0 0 0 0 2.5955 1.2548 0.7241 C 0 0 0 0 0 0 2.8997 -0.0631 0.3299 C 0 0 0 0 0 0 2.1230 -0.7115 -0.6574 C 0 0 0 0 0 0 2.4428 -2.1095 -1.1023 C 0 0 0 0 0 0 2.2517 -2.4694 -2.2618 O 0 0 0 0 0 0 2.8915 -2.9275 -0.1459 N 0 0 0 0 0 0 3.3481 -4.2912 -0.3668 C 0 0 0 0 0 0 4.8538 -4.2874 -0.6574 C 0 0 2 0 0 0 5.0723 -3.6920 -1.5468 H 0 0 0 0 0 0 5.4771 -5.6742 -0.7969 C 0 0 0 0 0 0 6.9167 -5.4703 -0.3414 C 0 0 0 0 0 0 6.9260 -4.0667 0.2704 C 0 0 0 0 0 0 5.5550 -3.7441 0.4503 O 0 0 0 0 0 0 1.1927 3.2136 0.4693 N 0 0 0 0 0 0 1.5457 3.9453 1.6024 C 0 0 0 0 0 0 1.6607 3.6093 2.8917 C 0 0 0 0 0 0 2.0131 4.7907 3.6438 C 0 0 0 0 0 0 2.2144 4.8719 4.8572 O 0 0 0 0 0 0 2.0717 5.7982 2.7457 N 0 0 0 0 0 0 1.7871 5.3631 1.4998 C 0 0 0 0 0 0 1.7313 6.0321 0.4665 O 0 0 0 0 0 0 2.3888 7.1568 3.0738 C 0 0 0 0 0 0 1.5978 8.2229 2.5786 C 0 0 0 0 0 0 1.9124 9.5572 2.9015 C 0 0 0 0 0 0 3.0174 9.8436 3.7226 C 0 0 0 0 0 0 3.8098 8.7946 4.2214 C 0 0 0 0 0 0 3.4997 7.4590 3.8996 C 0 0 0 0 0 0 3.3177 11.1264 4.0321 F 0 0 0 0 0 0 1.3625 2.0601 3.6020 Cl 0 0 0 0 0 0 0.4767 -0.4834 -2.0390 H 0 0 0 0 0 0 -0.0647 1.8230 -1.3450 H 0 0 0 0 0 0 3.2197 1.7282 1.4665 H 0 0 0 0 0 0 3.7456 -0.5630 0.7799 H 0 0 0 0 0 0 3.0248 -2.5443 0.7757 H 0 0 0 0 0 0 3.1356 -4.8769 0.5277 H 0 0 0 0 0 0 2.8008 -4.7594 -1.1874 H 0 0 0 0 0 0 4.9819 -6.3826 -0.1315 H 0 0 0 0 0 0 5.4027 -6.0609 -1.8138 H 0 0 0 0 0 0 7.1955 -6.2239 0.3960 H 0 0 0 0 0 0 7.6213 -5.5369 -1.1711 H 0 0 0 0 0 0 7.4723 -4.0216 1.2130 H 0 0 0 0 0 0 7.3763 -3.3497 -0.4181 H 0 0 0 0 0 0 0.8899 3.7909 -0.3074 H 0 0 0 0 0 0 0.7441 8.0306 1.9444 H 0 0 0 0 0 0 1.3076 10.3659 2.5193 H 0 0 0 0 0 0 4.6561 9.0188 4.8535 H 0 0 0 0 0 0 4.1235 6.6715 4.2983 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01989718 > 11_S_16_10_13_12 > 44.6494 > 0.000155023 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC01989718-1968 $$$$ ZINC01989795 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2145 7.2632 -2.6903 C 0 0 0 0 0 0 -6.9628 7.8149 -1.4207 C 0 0 0 0 0 0 -5.6724 7.7426 -0.8619 C 0 0 0 0 0 0 -4.6155 7.1177 -1.5682 C 0 0 0 0 0 0 -4.8816 6.5674 -2.8460 C 0 0 0 0 0 0 -6.1732 6.6393 -3.4019 C 0 0 0 0 0 0 -3.3018 7.0448 -1.0003 N 0 0 0 0 0 0 -2.5521 5.9208 -0.9579 C 0 0 0 0 0 0 -2.8622 4.8182 -1.4119 O 0 0 0 0 0 0 -1.3147 6.2792 -0.2855 C 0 0 0 0 0 0 -1.3817 7.5809 -0.0112 C 0 0 0 0 0 0 -2.6575 8.0937 -0.4463 C 0 0 0 0 0 0 -3.0727 9.2496 -0.3416 O 0 0 0 0 0 0 -0.1380 8.5158 0.7416 Cl 0 0 0 0 0 0 -0.2242 5.4332 -0.0591 N 0 0 0 0 0 0 -0.2046 4.1202 0.2565 C 0 0 0 0 0 0 1.0019 3.4142 0.0726 C 0 0 0 0 0 0 1.0915 2.0480 0.4037 C 0 0 0 0 0 0 -0.0253 1.3622 0.9253 C 0 0 0 0 0 0 -1.2249 2.0763 1.1457 C 0 0 0 0 0 0 -1.3120 3.4432 0.8171 C 0 0 0 0 0 0 0.0890 -0.0931 1.2767 C 0 0 0 0 0 0 1.1525 -0.5725 1.6636 O 0 0 0 0 0 0 -1.0165 -0.8191 1.0707 N 0 0 0 0 0 0 -1.1331 -2.2544 1.2995 C 0 0 0 0 0 0 -0.7881 -3.0494 0.0227 C 0 0 0 0 0 0 -2.0573 -3.8111 -0.3777 C 0 0 0 0 0 0 -3.2011 -3.0785 0.3194 C 0 0 0 0 0 0 -2.5870 -2.6156 1.6389 C 0 0 0 0 0 0 -8.2050 7.3191 -3.1183 H 0 0 0 0 0 0 -7.7600 8.2971 -0.8739 H 0 0 0 0 0 0 -5.5036 8.1769 0.1134 H 0 0 0 0 0 0 -4.0987 6.0815 -3.4111 H 0 0 0 0 0 0 -6.3643 6.2139 -4.3763 H 0 0 0 0 0 0 0.6787 5.8835 -0.0155 H 0 0 0 0 0 0 1.8717 3.9089 -0.3343 H 0 0 0 0 0 0 2.0223 1.5187 0.2529 H 0 0 0 0 0 0 -2.0849 1.5881 1.5800 H 0 0 0 0 0 0 -2.2403 3.9581 1.0112 H 0 0 0 0 0 0 -1.8139 -0.3389 0.6864 H 0 0 0 0 0 0 -0.4814 -2.5488 2.1258 H 0 0 0 0 0 0 -0.4780 -2.3863 -0.7867 H 0 0 0 0 0 0 0.0409 -3.7371 0.1963 H 0 0 0 0 0 0 -2.0005 -4.8351 -0.0053 H 0 0 0 0 0 0 -2.1906 -3.8628 -1.4590 H 0 0 0 0 0 0 -4.0794 -3.7094 0.4620 H 0 0 0 0 0 0 -3.5039 -2.2143 -0.2737 H 0 0 0 0 0 0 -2.5930 -3.4477 2.3450 H 0 0 0 0 0 0 -3.1449 -1.8011 2.1033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01989795 > 61.8639 > 7.24408e-05 > 1 > ZINC01989795-1969 $$$$ ZINC01989796 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.5066 -2.8932 5.2323 C 0 0 0 0 0 0 -9.3269 -3.9999 4.3822 C 0 0 0 0 0 0 -9.2292 -3.8132 2.9900 C 0 0 0 0 0 0 -9.3122 -2.5150 2.4297 C 0 0 0 0 0 0 -9.4945 -1.4094 3.2961 C 0 0 0 0 0 0 -9.5898 -1.5983 4.6881 C 0 0 0 0 0 0 -9.2140 -2.3246 1.0125 N 0 0 0 0 0 0 -8.4255 -1.3993 0.4213 C 0 0 0 0 0 0 -7.7069 -0.5785 0.9934 O 0 0 0 0 0 0 -8.6080 -1.5612 -1.0112 C 0 0 0 0 0 0 -9.5103 -2.5255 -1.1839 C 0 0 0 0 0 0 -9.9038 -3.0447 0.1027 C 0 0 0 0 0 0 -10.7075 -3.9519 0.3276 O 0 0 0 0 0 0 -10.1222 -3.0701 -2.7060 Cl 0 0 0 0 0 0 -8.0170 -0.7819 -2.0108 N 0 0 0 0 0 0 -6.7723 -0.2612 -2.0733 C 0 0 0 0 0 0 -6.5327 0.7653 -3.0096 C 0 0 0 0 0 0 -5.2497 1.3313 -3.1417 C 0 0 0 0 0 0 -4.1807 0.8807 -2.3391 C 0 0 0 0 0 0 -4.4102 -0.1713 -1.4232 C 0 0 0 0 0 0 -5.6933 -0.7383 -1.2940 C 0 0 0 0 0 0 -2.8169 1.4887 -2.5012 C 0 0 0 0 0 0 -2.4462 1.9434 -3.5813 O 0 0 0 0 0 0 -2.0796 1.5520 -1.3898 N 0 0 0 0 0 0 -0.7412 2.1097 -1.2956 C 0 0 0 0 0 0 0.0639 1.2820 -0.2891 C 0 0 1 0 0 0 0.1974 0.2626 -0.6578 H 0 0 0 0 0 0 1.4180 1.8782 0.0912 C 0 0 0 0 0 0 1.6324 1.4102 1.5257 C 0 0 0 0 0 0 0.3043 0.7576 1.9173 C 0 0 0 0 0 0 -0.6229 1.2300 0.9516 O 0 0 0 0 0 0 -9.5811 -3.0373 6.3005 H 0 0 0 0 0 0 -9.2655 -4.9953 4.7976 H 0 0 0 0 0 0 -9.0944 -4.6796 2.3581 H 0 0 0 0 0 0 -9.5591 -0.4048 2.9023 H 0 0 0 0 0 0 -9.7261 -0.7468 5.3386 H 0 0 0 0 0 0 -8.5485 -0.6865 -2.8640 H 0 0 0 0 0 0 -7.3322 1.1382 -3.6330 H 0 0 0 0 0 0 -5.0827 2.1202 -3.8621 H 0 0 0 0 0 0 -3.6044 -0.5615 -0.8186 H 0 0 0 0 0 0 -5.8260 -1.5477 -0.5930 H 0 0 0 0 0 0 -2.4720 1.2015 -0.5285 H 0 0 0 0 0 0 -0.8218 3.1471 -0.9689 H 0 0 0 0 0 0 -0.2383 2.1136 -2.2647 H 0 0 0 0 0 0 2.2128 1.5587 -0.5835 H 0 0 0 0 0 0 1.3770 2.9679 0.0670 H 0 0 0 0 0 0 2.4573 0.7019 1.6098 H 0 0 0 0 0 0 1.8543 2.2599 2.1726 H 0 0 0 0 0 0 0.3738 -0.3292 1.8474 H 0 0 0 0 0 0 -0.0088 1.0135 2.9301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01989796 > 26_R_31_25_28_27 > 51.5837 > 0.00012385 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC01989796-1970 $$$$ ZINC01989797 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.0261 9.8414 3.7191 C 0 0 0 0 0 0 3.8152 8.7899 4.2205 C 0 0 0 0 0 0 3.5013 7.4554 3.8992 C 0 0 0 0 0 0 2.3912 7.1553 3.0721 C 0 0 0 0 0 0 1.6042 8.2229 2.5746 C 0 0 0 0 0 0 1.9211 9.5566 2.8960 C 0 0 0 0 0 0 2.0710 5.7974 2.7449 N 0 0 0 0 0 0 1.7857 5.3624 1.4990 C 0 0 0 0 0 0 1.7307 6.0285 0.4637 O 0 0 0 0 0 0 1.5408 3.9453 1.6028 C 0 0 0 0 0 0 1.6559 3.6096 2.8921 C 0 0 0 0 0 0 2.0104 4.7906 3.6438 C 0 0 0 0 0 0 2.2117 4.8691 4.8575 O 0 0 0 0 0 0 1.3562 2.0606 3.6025 Cl 0 0 0 0 0 0 1.1884 3.2133 0.4697 N 0 0 0 0 0 0 1.5052 1.9448 0.1421 C 0 0 0 0 0 0 0.7561 1.3097 -0.8687 C 0 0 0 0 0 0 1.0610 -0.0073 -1.2647 C 0 0 0 0 0 0 2.1220 -0.7111 -0.6570 C 0 0 0 0 0 0 2.8975 -0.0623 0.3310 C 0 0 0 0 0 0 2.5921 1.2552 0.7253 C 0 0 0 0 0 0 2.4428 -2.1089 -1.1016 C 0 0 0 0 0 0 2.2526 -2.4691 -2.2612 O 0 0 0 0 0 0 2.8913 -2.9265 -0.1449 N 0 0 0 0 0 0 3.3483 -4.2902 -0.3652 C 0 0 0 0 0 0 4.8539 -4.2862 -0.6557 C 0 0 2 0 0 0 5.0725 -3.6903 -1.5448 H 0 0 0 0 0 0 5.4774 -5.6729 -0.7959 C 0 0 0 0 0 0 6.9171 -5.4689 -0.3412 C 0 0 0 0 0 0 6.9263 -4.0659 0.2721 C 0 0 0 0 0 0 5.5552 -3.7436 0.4523 O 0 0 0 0 0 0 3.2679 10.8651 3.9659 H 0 0 0 0 0 0 4.6626 9.0059 4.8547 H 0 0 0 0 0 0 4.1216 6.6657 4.2990 H 0 0 0 0 0 0 0.7512 8.0309 1.9393 H 0 0 0 0 0 0 1.3147 10.3624 2.5086 H 0 0 0 0 0 0 0.8894 3.7921 -0.3073 H 0 0 0 0 0 0 -0.0663 1.8226 -1.3460 H 0 0 0 0 0 0 0.4769 -0.4835 -2.0402 H 0 0 0 0 0 0 3.7433 -0.5616 0.7817 H 0 0 0 0 0 0 3.2153 1.7291 1.4682 H 0 0 0 0 0 0 3.0239 -2.5429 0.7768 H 0 0 0 0 0 0 3.1359 -4.8756 0.5296 H 0 0 0 0 0 0 2.8011 -4.7587 -1.1856 H 0 0 0 0 0 0 4.9826 -6.3814 -0.1304 H 0 0 0 0 0 0 5.4023 -6.0594 -1.8128 H 0 0 0 0 0 0 7.1969 -6.2232 0.3950 H 0 0 0 0 0 0 7.6211 -5.5340 -1.1716 H 0 0 0 0 0 0 7.4725 -4.0218 1.2149 H 0 0 0 0 0 0 7.3765 -3.3481 -0.4155 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01989797 > 26_S_31_25_28_27 > 47.74 > 9.85208e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC01989797-1971 $$$$ ZINC02003073 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3738 -5.4631 0.3599 C 0 0 0 0 0 0 -1.0873 -6.1007 -0.0523 C 0 0 0 0 0 0 -0.3256 -7.0307 0.6127 C 0 0 0 0 0 0 0.8178 -7.2993 -0.2187 C 0 0 0 0 0 0 1.9538 -8.1347 -0.1037 C 0 0 0 0 0 0 2.9477 -8.1529 -1.1038 C 0 0 0 0 0 0 2.8259 -7.3348 -2.2436 C 0 0 0 0 0 0 1.7045 -6.4971 -2.3867 C 0 0 0 0 0 0 0.7199 -6.4864 -1.3848 C 0 0 0 0 0 0 -0.4558 -5.7808 -1.2424 N 0 0 0 0 0 0 -0.8257 -5.1273 -1.9172 H 0 0 0 0 0 0 -0.6071 -7.6098 1.9734 C 0 0 0 0 0 0 -0.0996 -6.6452 3.0448 C 0 0 0 0 0 0 -0.8310 -6.2887 3.9641 O 0 0 0 0 0 0 1.1472 -6.1849 2.8894 N 0 0 0 0 0 0 1.5483 -4.9936 3.5241 N 0 0 0 0 0 0 1.7952 -3.8102 2.9176 C 0 0 0 0 0 0 2.4069 -2.5318 3.7823 S 0 0 0 0 0 0 1.4520 -3.8437 1.6005 N 0 0 0 0 0 0 1.6063 -2.8395 0.6119 C 0 0 0 0 0 0 2.8443 -2.2063 0.3705 C 0 0 0 0 0 0 2.9622 -1.2591 -0.6642 C 0 0 0 0 0 0 1.8590 -0.9364 -1.4785 C 0 0 0 0 0 0 0.6231 -1.5890 -1.2444 C 0 0 0 0 0 0 0.5037 -2.5390 -0.2116 C 0 0 0 0 0 0 2.0661 0.0015 -2.4656 O 0 0 0 0 0 0 0.9536 0.4097 -3.2475 C 0 0 0 0 0 0 -2.6934 -4.7008 -0.3508 H 0 0 0 0 0 0 -3.1674 -6.2075 0.4317 H 0 0 0 0 0 0 -2.2755 -4.9881 1.3371 H 0 0 0 0 0 0 2.0596 -8.7769 0.7576 H 0 0 0 0 0 0 3.8079 -8.8006 -1.0000 H 0 0 0 0 0 0 3.5915 -7.3520 -3.0075 H 0 0 0 0 0 0 1.6087 -5.8666 -3.2579 H 0 0 0 0 0 0 -0.1216 -8.5771 2.1021 H 0 0 0 0 0 0 -1.6760 -7.7749 2.1134 H 0 0 0 0 0 0 1.7565 -6.4325 2.1222 H 0 0 0 0 0 0 1.6105 -5.0995 4.5284 H 0 0 0 0 0 0 0.8923 -4.6347 1.3214 H 0 0 0 0 0 0 3.7082 -2.4403 0.9755 H 0 0 0 0 0 0 3.9111 -0.7724 -0.8350 H 0 0 0 0 0 0 -0.2485 -1.3771 -1.8434 H 0 0 0 0 0 0 -0.4450 -3.0271 -0.0458 H 0 0 0 0 0 0 0.5498 -0.4200 -3.8289 H 0 0 0 0 0 0 0.1642 0.8357 -2.6266 H 0 0 0 0 0 0 1.2715 1.1799 -3.9501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02003073 > -22.4738 > 0.000119018 > 1 > ZINC02003073-1972 $$$$ ZINC02005039 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.0440 -9.1107 2.4179 C 0 0 0 0 0 0 -1.8525 -8.3701 2.2843 C 0 0 0 0 0 0 -0.6045 -9.0362 2.2225 C 0 0 0 0 0 0 -0.5609 -10.4476 2.3143 C 0 0 0 0 0 0 0.6834 -11.1030 2.2731 C 0 0 0 0 0 0 1.8392 -10.3235 2.1472 C 0 0 0 0 0 0 1.8126 -8.9815 2.0528 N 0 0 0 0 0 0 0.6253 -8.3549 2.0891 C 0 0 0 0 0 0 0.6904 -7.0094 1.9416 N 0 0 0 0 0 0 1.6772 -6.2624 2.7222 C 0 0 0 0 0 0 1.3867 -4.7550 2.7448 C 0 0 0 0 0 0 0.1001 -4.9472 0.6690 C 0 0 0 0 0 0 0.3621 -6.4620 0.6273 C 0 0 0 0 0 0 1.0654 -2.7512 1.3376 C 0 0 0 0 0 0 1.3594 -2.1466 -0.0516 C 0 0 0 0 0 0 1.3392 -0.6228 -0.0277 C 0 0 0 0 0 0 2.4927 0.0841 -0.0173 C 0 0 0 0 0 0 2.5335 1.5442 0.0362 C 0 0 0 0 0 0 3.5705 2.1932 0.0602 O 0 0 0 0 0 0 1.3387 2.1565 0.0752 N 0 0 0 0 0 0 1.3589 3.1653 0.1090 H 0 0 0 0 0 0 0.0820 1.5036 0.0552 C 0 0 0 0 0 0 0.0406 0.0909 -0.0034 C 0 0 0 0 0 0 -1.2172 -0.5552 -0.0523 C 0 0 0 0 0 0 -2.4060 0.2015 -0.0237 C 0 0 0 0 0 0 -2.3520 1.6055 0.0483 C 0 0 0 0 0 0 -1.1073 2.2600 0.0853 C 0 0 0 0 0 0 -3.4970 2.3237 0.0786 F 0 0 0 0 0 0 -1.7602 -11.1853 2.4459 C 0 0 0 0 0 0 -2.9968 -10.5154 2.4948 C 0 0 0 0 0 0 -1.7427 -12.5488 2.5298 O 0 0 0 0 0 0 -4.0008 -8.6083 2.4681 H 0 0 0 0 0 0 -1.9039 -7.2938 2.2436 H 0 0 0 0 0 0 0.7849 -12.1728 2.3398 H 0 0 0 0 0 0 2.8144 -10.7880 2.1153 H 0 0 0 0 0 0 2.6696 -6.4499 2.3069 H 0 0 0 0 0 0 1.6990 -6.6510 3.7429 H 0 0 0 0 0 0 2.2124 -4.2426 3.2419 H 0 0 0 0 0 0 0.4918 -4.5591 3.3390 H 0 0 0 0 0 0 -0.8451 -4.7522 1.1795 H 0 0 0 0 0 0 -0.0169 -4.5851 -0.3525 H 0 0 0 0 0 0 1.1897 -6.6848 -0.0493 H 0 0 0 0 0 0 -0.5077 -6.9759 0.2127 H 0 0 0 0 0 0 1.7743 -2.3141 2.0441 H 0 0 0 0 0 0 0.0745 -2.4620 1.6921 H 0 0 0 0 0 0 0.6800 -2.4975 -0.8282 H 0 0 0 0 0 0 2.3547 -2.4668 -0.3653 H 0 0 0 0 0 0 3.4444 -0.4260 -0.0388 H 0 0 0 0 0 0 -1.3000 -1.6272 -0.1224 H 0 0 0 0 0 0 -3.3691 -0.2872 -0.0626 H 0 0 0 0 0 0 -1.0817 3.3392 0.1319 H 0 0 0 0 0 0 -3.9102 -11.0846 2.5985 H 0 0 0 0 0 0 -0.8658 -12.8992 2.5009 H 0 0 0 0 0 0 1.2001 -4.2318 1.3677 N 0 3 0 0 0 0 2.0515 -4.4721 0.8792 H 0 0 0 0 0 0 1 30 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 2 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 54 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02005039 > -7.52335 > 8.40914e-05 > 1 > ZINC02005039-1973 $$$$ ZINC02007686 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.1948 10.0174 5.0641 C 0 0 0 0 0 0 0.8681 10.5116 4.4485 C 0 0 0 0 0 0 1.1675 11.2678 3.1271 C 0 0 0 0 0 0 0.1359 11.4447 5.4482 C 0 0 0 0 0 0 1.0659 12.9252 5.8226 Cl 0 0 0 0 0 0 -0.0369 9.2750 4.2194 C 0 0 0 0 0 0 -0.4630 8.6639 5.1972 O 0 0 0 0 0 0 -0.3009 8.9239 2.9478 N 0 0 0 0 0 0 -1.0869 7.8508 2.4478 C 0 0 0 0 0 0 -2.0856 7.1899 3.2019 C 0 0 0 0 0 0 -2.8364 6.1459 2.6290 C 0 0 0 0 0 0 -2.6044 5.7456 1.2982 C 0 0 0 0 0 0 -1.6247 6.4183 0.5376 C 0 0 0 0 0 0 -0.8745 7.4633 1.1084 C 0 0 0 0 0 0 -3.3307 4.7386 0.7836 N 0 0 0 0 0 0 -2.9196 3.6263 -0.4698 S 0 0 0 0 0 0 -2.9229 4.4194 -1.7084 O 0 0 0 0 0 0 -3.8467 2.4999 -0.2930 O 0 0 0 0 0 0 -1.2341 3.1111 -0.0742 C 0 0 0 0 0 0 -0.2332 3.4388 -1.0133 C 0 0 0 0 0 0 1.1101 3.0978 -0.7735 C 0 0 0 0 0 0 1.4593 2.4282 0.4123 C 0 0 0 0 0 0 0.4694 2.0948 1.3595 C 0 0 0 0 0 0 -0.8934 2.4296 1.1272 C 0 0 0 0 0 0 -1.8529 2.0740 2.1069 C 0 0 0 0 0 0 -1.4680 1.4069 3.2854 C 0 0 0 0 0 0 -0.1176 1.0832 3.5043 C 0 0 0 0 0 0 0.8489 1.4260 2.5420 C 0 0 0 0 0 0 2.6940 9.2983 4.4135 H 0 0 0 0 0 0 2.8919 10.8380 5.2349 H 0 0 0 0 0 0 2.0312 9.5260 6.0247 H 0 0 0 0 0 0 0.2555 11.6432 2.6604 H 0 0 0 0 0 0 1.8125 12.1296 3.2996 H 0 0 0 0 0 0 1.6902 10.6398 2.4046 H 0 0 0 0 0 0 -0.8334 11.7584 5.0586 H 0 0 0 0 0 0 -0.0546 10.9382 6.3966 H 0 0 0 0 0 0 0.1763 9.4800 2.2570 H 0 0 0 0 0 0 -2.2999 7.4694 4.2224 H 0 0 0 0 0 0 -3.5871 5.6541 3.2302 H 0 0 0 0 0 0 -1.4454 6.1508 -0.4933 H 0 0 0 0 0 0 -0.1311 7.9603 0.5028 H 0 0 0 0 0 0 -4.1334 4.4441 1.3141 H 0 0 0 0 0 0 -0.5008 3.9550 -1.9238 H 0 0 0 0 0 0 1.8710 3.3501 -1.4981 H 0 0 0 0 0 0 2.4935 2.1704 0.5913 H 0 0 0 0 0 0 -2.8996 2.2984 1.9777 H 0 0 0 0 0 0 -2.2126 1.1409 4.0220 H 0 0 0 0 0 0 0.1767 0.5706 4.4089 H 0 0 0 0 0 0 1.8843 1.1723 2.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02007686 > 0.028709 > 0.000128473 > 1 > ZINC02007686-1974 $$$$ ZINC02007691 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2087 10.0159 5.0200 C 0 0 0 0 0 0 0.8629 10.5079 4.4490 C 0 0 0 0 0 0 1.1181 11.3043 3.1440 C 0 0 0 0 0 0 0.1711 11.4254 5.4843 C 0 0 0 0 0 0 0.8936 12.5222 5.7242 F 0 0 0 0 0 0 -0.0448 9.2749 4.2192 C 0 0 0 0 0 0 -0.4793 8.6666 5.1951 O 0 0 0 0 0 0 -0.2973 8.9212 2.9460 N 0 0 0 0 0 0 -1.0829 7.8502 2.4409 C 0 0 0 0 0 0 -2.0898 7.1935 3.1879 C 0 0 0 0 0 0 -2.8395 6.1514 2.6104 C 0 0 0 0 0 0 -2.5981 5.7484 1.2820 C 0 0 0 0 0 0 -1.6102 6.4168 0.5284 C 0 0 0 0 0 0 -0.8610 7.4600 1.1039 C 0 0 0 0 0 0 -3.3237 4.7432 0.7630 N 0 0 0 0 0 0 -2.9059 3.6273 -0.4850 S 0 0 0 0 0 0 -2.8962 4.4181 -1.7250 O 0 0 0 0 0 0 -3.8382 2.5042 -0.3140 O 0 0 0 0 0 0 -1.2255 3.1072 -0.0744 C 0 0 0 0 0 0 -0.2156 3.4301 -1.0056 C 0 0 0 0 0 0 1.1244 3.0851 -0.7540 C 0 0 0 0 0 0 1.4614 2.4162 0.4357 C 0 0 0 0 0 0 0.4625 2.0875 1.3752 C 0 0 0 0 0 0 -0.8971 2.4265 1.1309 C 0 0 0 0 0 0 -1.8660 2.0757 2.1030 C 0 0 0 0 0 0 -1.4932 1.4091 3.2857 C 0 0 0 0 0 0 -0.1459 1.0812 3.5164 C 0 0 0 0 0 0 0.8298 1.4193 2.5618 C 0 0 0 0 0 0 2.7198 9.3491 4.3246 H 0 0 0 0 0 0 2.8798 10.8493 5.2300 H 0 0 0 0 0 0 2.0706 9.4684 5.9539 H 0 0 0 0 0 0 0.1871 11.6523 2.6936 H 0 0 0 0 0 0 1.7237 12.1898 3.3414 H 0 0 0 0 0 0 1.6609 10.7166 2.4028 H 0 0 0 0 0 0 -0.8109 11.7533 5.1409 H 0 0 0 0 0 0 0.0294 10.9208 6.4421 H 0 0 0 0 0 0 0.1876 9.4750 2.2588 H 0 0 0 0 0 0 -2.3112 7.4753 4.2062 H 0 0 0 0 0 0 -3.5966 5.6629 3.2062 H 0 0 0 0 0 0 -1.4235 6.1474 -0.5006 H 0 0 0 0 0 0 -0.1112 7.9538 0.5037 H 0 0 0 0 0 0 -4.1317 4.4522 1.2874 H 0 0 0 0 0 0 -0.4738 3.9459 -1.9190 H 0 0 0 0 0 0 1.8923 3.3337 -1.4725 H 0 0 0 0 0 0 2.4933 2.1552 0.6239 H 0 0 0 0 0 0 -2.9109 2.3034 1.9647 H 0 0 0 0 0 0 -2.2448 1.1468 4.0166 H 0 0 0 0 0 0 0.1392 0.5692 4.4243 H 0 0 0 0 0 0 1.8629 1.1625 2.7472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02007691 > 0.147193 > 0.000106139 > 1 > ZINC02007691-1975 $$$$ ZINC02030188 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.3701 4.4347 -0.5964 C 0 0 0 0 0 0 1.5734 5.2394 0.2602 O 0 0 0 0 0 0 0.6877 4.6112 1.1086 C 0 0 0 0 0 0 0.4960 3.2090 1.1618 C 0 0 0 0 0 0 -0.4409 2.6547 2.0536 C 0 0 0 0 0 0 -1.1915 3.4888 2.9021 C 0 0 0 0 0 0 -1.0060 4.8865 2.8743 C 0 0 0 0 0 0 -0.0690 5.4365 1.9653 C 0 0 0 0 0 0 -1.8152 5.6659 3.7466 N 0 0 0 0 0 0 -1.6295 6.9211 4.1939 C 0 0 0 0 0 0 -0.6923 7.6422 3.8643 O 0 0 0 0 0 0 -2.6765 7.4408 5.0951 C 0 0 0 0 0 0 -3.1963 8.7114 5.2627 C 0 0 0 0 0 0 -4.1442 8.7627 6.2966 N 0 0 0 0 0 0 -4.3278 7.5932 6.8939 C 0 0 0 0 0 0 -3.3449 6.3005 6.2441 S 0 0 0 0 0 0 -5.2069 7.4084 7.9422 N 0 0 0 0 0 0 -5.5193 6.2703 8.7832 C 0 0 0 0 0 0 -4.6348 6.2200 10.0077 C 0 0 0 0 0 0 -5.0915 6.2439 11.2681 C 0 0 0 0 0 0 -2.9096 9.9526 4.5284 C 0 0 0 0 0 0 -2.8334 11.1811 5.2197 C 0 0 0 0 0 0 -2.5578 12.3784 4.5295 C 0 0 0 0 0 0 -2.3541 12.3730 3.1304 C 0 0 0 0 0 0 -2.4353 11.1424 2.4392 C 0 0 0 0 0 0 -2.7122 9.9461 3.1306 C 0 0 0 0 0 0 -2.0647 13.6277 2.4055 N 0 3 0 0 0 0 -1.9161 13.5734 1.1886 O 0 0 0 0 0 0 -1.9908 14.6675 3.0532 O 0 5 0 0 0 0 3.0222 5.0768 -1.1883 H 0 0 0 0 0 0 1.7546 3.8609 -1.2904 H 0 0 0 0 0 0 3.0056 3.7547 -0.0275 H 0 0 0 0 0 0 1.0522 2.5375 0.5258 H 0 0 0 0 0 0 -0.5840 1.5844 2.0855 H 0 0 0 0 0 0 -1.9053 3.0411 3.5784 H 0 0 0 0 0 0 0.0867 6.5025 1.8965 H 0 0 0 0 0 0 -2.6124 5.1954 4.1421 H 0 0 0 0 0 0 -5.6434 8.2713 8.2337 H 0 0 0 0 0 0 -6.5675 6.3226 9.0814 H 0 0 0 0 0 0 -5.3964 5.3468 8.2159 H 0 0 0 0 0 0 -3.5699 6.1573 9.8311 H 0 0 0 0 0 0 -4.4112 6.2038 12.1062 H 0 0 0 0 0 0 -6.1486 6.3049 11.4823 H 0 0 0 0 0 0 -2.9846 11.2045 6.2896 H 0 0 0 0 0 0 -2.5018 13.3063 5.0804 H 0 0 0 0 0 0 -2.2814 11.1119 1.3700 H 0 0 0 0 0 0 -2.7681 9.0199 2.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02030188 > 0.818264 > 0.000113946 > 1 > ZINC02030188-1976 $$$$ ZINC02048783 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.6688 6.0940 0.0349 C 0 0 0 0 0 0 -3.8580 4.6869 0.0278 O 0 0 0 0 0 0 -2.7519 3.8804 0.1813 C 0 0 0 0 0 0 -2.9705 2.4893 0.1681 C 0 0 0 0 0 0 -1.8984 1.5882 0.3171 C 0 0 0 0 0 0 -0.5789 2.0635 0.4726 C 0 0 0 0 0 0 -0.3567 3.4606 0.5046 C 0 0 0 0 0 0 -1.4305 4.3610 0.3551 C 0 0 0 0 0 0 0.5517 1.0857 0.6425 C 0 0 0 0 0 0 0.3518 0.0211 1.2253 O 0 0 0 0 0 0 1.7080 1.4911 0.0828 N 0 0 0 0 0 0 2.9174 0.8826 -0.0526 C 0 0 0 0 0 0 3.3824 -0.6804 0.2763 S 0 0 0 0 0 0 3.8369 1.7296 -0.5745 N 0 0 0 0 0 0 3.8604 3.1500 -0.4813 N 0 0 0 0 0 0 3.1387 3.9505 -1.2783 C 0 0 0 0 0 0 2.2251 3.5257 -1.9810 O 0 0 0 0 0 0 3.4557 5.4468 -1.2401 C 0 0 0 0 0 0 4.3287 5.7184 -0.1455 O 0 0 0 0 0 0 4.7079 7.0243 0.0731 C 0 0 0 0 0 0 4.3226 8.1158 -0.7459 C 0 0 0 0 0 0 4.7599 9.4209 -0.4452 C 0 0 0 0 0 0 5.5839 9.6516 0.6720 C 0 0 0 0 0 0 5.9712 8.5740 1.4895 C 0 0 0 0 0 0 5.5342 7.2697 1.1886 C 0 0 0 0 0 0 -3.2554 6.4357 0.9847 H 0 0 0 0 0 0 -3.0174 6.4127 -0.7800 H 0 0 0 0 0 0 -4.6315 6.5866 -0.1013 H 0 0 0 0 0 0 -3.9745 2.1099 0.0443 H 0 0 0 0 0 0 -2.0902 0.5238 0.3099 H 0 0 0 0 0 0 0.6358 3.8588 0.6534 H 0 0 0 0 0 0 -1.2156 5.4180 0.3823 H 0 0 0 0 0 0 1.6400 2.3848 -0.3813 H 0 0 0 0 0 0 4.7505 1.3654 -0.8110 H 0 0 0 0 0 0 4.5950 3.4955 0.1226 H 0 0 0 0 0 0 3.9212 5.7268 -2.1861 H 0 0 0 0 0 0 2.5205 5.9990 -1.1346 H 0 0 0 0 0 0 3.6933 7.9835 -1.6126 H 0 0 0 0 0 0 4.4625 10.2477 -1.0741 H 0 0 0 0 0 0 5.9185 10.6535 0.9014 H 0 0 0 0 0 0 6.6038 8.7473 2.3482 H 0 0 0 0 0 0 5.8365 6.4493 1.8228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02048783 > -3.28511 > 0.00010375 > 1 > ZINC02048783-1977 $$$$ ZINC02050813 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0775 -7.3631 -3.3187 C 0 0 0 0 0 0 -4.3486 -7.9106 -3.5811 C 0 0 0 0 0 0 -5.2793 -8.0646 -2.5382 C 0 0 0 0 0 0 -4.9403 -7.6674 -1.2326 C 0 0 0 0 0 0 -3.6702 -7.1196 -0.9663 C 0 0 0 0 0 0 -2.7222 -6.9722 -2.0091 C 0 0 0 0 0 0 -1.4287 -6.4108 -1.8259 N 0 0 0 0 0 0 -0.7184 -6.2660 -0.6927 C 0 0 0 0 0 0 -1.0851 -6.6533 0.4137 O 0 0 0 0 0 0 0.6461 -5.5949 -0.8340 C 0 0 0 0 0 0 0.9513 -4.6093 0.3156 C 0 0 1 0 0 0 0.8206 -5.0872 1.2877 H 0 0 0 0 0 0 2.3654 -4.0692 0.2332 C 0 0 0 0 0 0 2.6105 -2.8385 0.1205 N 0 0 0 0 0 0 1.3730 -2.1178 0.1104 C 0 0 0 0 0 0 1.3886 -0.8375 0.0028 N 0 0 0 0 0 0 0.2019 -0.1803 0.0028 N 0 0 0 0 0 0 0.1262 1.2074 -0.1205 C 0 0 0 0 0 0 1.1967 2.0170 -0.2542 C 0 0 0 0 0 0 1.1067 3.5288 -0.3755 C 0 0 0 0 0 0 -0.3286 4.0173 -0.6414 C 0 0 0 0 0 0 -1.3462 3.2535 0.2175 C 0 0 0 0 0 0 -1.2967 1.7437 -0.0765 C 0 0 0 0 0 0 -0.0898 -3.1356 0.2448 S 0 0 0 0 0 0 3.3780 -4.9874 0.2806 O 0 0 0 0 0 0 -6.5002 -8.5893 -2.7926 F 0 0 0 0 0 0 -2.3786 -7.2549 -4.1350 H 0 0 0 0 0 0 -4.6154 -8.2144 -4.5824 H 0 0 0 0 0 0 -5.6589 -7.7816 -0.4347 H 0 0 0 0 0 0 -3.4513 -6.8141 0.0458 H 0 0 0 0 0 0 -0.9632 -6.1162 -2.6691 H 0 0 0 0 0 0 0.7253 -5.0830 -1.7937 H 0 0 0 0 0 0 1.3887 -6.3937 -0.8446 H 0 0 0 0 0 0 -0.6316 -0.7497 0.1133 H 0 0 0 0 0 0 2.1945 1.6015 -0.2585 H 0 0 0 0 0 0 1.4839 3.9587 0.5529 H 0 0 0 0 0 0 1.7698 3.8655 -1.1728 H 0 0 0 0 0 0 -0.3983 5.0894 -0.4535 H 0 0 0 0 0 0 -0.5715 3.8741 -1.6953 H 0 0 0 0 0 0 -1.1287 3.4266 1.2725 H 0 0 0 0 0 0 -2.3527 3.6348 0.0425 H 0 0 0 0 0 0 -1.7508 1.5546 -1.0500 H 0 0 0 0 0 0 -1.8882 1.1997 0.6610 H 0 0 0 0 0 0 4.1574 -4.4527 0.2447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02050813 > 11_S_24_13_10_12 > -27.7893 > 6.18627e-05 > 1 > 11_S_24_13_10_12 > 11_S_24_13_10_12 > ZINC02050813-1978 $$$$ ZINC02051657 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1603 0.9502 -0.9355 C 0 0 0 0 0 0 -0.5835 2.0225 -0.2041 O 0 0 0 0 0 0 0.7813 2.1978 -0.2750 C 0 0 0 0 0 0 1.6507 1.3800 -1.0344 C 0 0 0 0 0 0 3.0343 1.6327 -1.0485 C 0 0 0 0 0 0 3.5726 2.7059 -0.3006 C 0 0 0 0 0 0 2.7161 3.5335 0.4575 C 0 0 0 0 0 0 1.3244 3.2675 0.4625 C 0 0 0 0 0 0 3.3060 4.5690 1.1577 O 0 0 0 0 0 0 2.4720 5.4050 1.9473 C 0 0 0 0 0 0 4.9514 3.0423 -0.2546 N 0 0 0 0 0 0 6.0232 2.4054 -0.7533 C 0 0 0 0 0 0 5.9814 1.3570 -1.3922 O 0 0 0 0 0 0 7.3745 3.0634 -0.4845 C 0 0 0 0 0 0 8.4342 2.0564 0.0121 C 0 0 1 0 0 0 8.3718 1.1131 -0.5323 H 0 0 0 0 0 0 9.8526 2.5815 -0.1742 C 0 0 0 0 0 0 10.2745 2.9635 -1.2618 O 0 0 0 0 0 0 10.5865 2.5968 0.9396 N 0 0 0 0 0 0 10.0050 2.2023 2.1261 C 0 0 0 0 0 0 10.6967 2.2419 3.2149 N 0 0 0 0 0 0 10.0331 1.8613 4.3836 C 0 0 0 0 0 0 10.2668 0.5719 4.9091 C 0 0 0 0 0 0 9.6249 0.1532 6.0904 C 0 0 0 0 0 0 8.7497 1.0262 6.7631 C 0 0 0 0 0 0 8.5229 2.3197 6.2557 C 0 0 0 0 0 0 9.1623 2.7442 5.0745 C 0 0 0 0 0 0 8.8615 4.3473 4.4970 Cl 0 0 0 0 0 0 8.2922 1.7151 1.7760 S 0 0 0 0 0 0 -0.7727 -0.0136 -0.6026 H 0 0 0 0 0 0 -2.2384 0.9444 -0.7754 H 0 0 0 0 0 0 -0.9871 1.0597 -2.0069 H 0 0 0 0 0 0 1.2840 0.5502 -1.6186 H 0 0 0 0 0 0 3.6584 0.9871 -1.6462 H 0 0 0 0 0 0 0.6378 3.8757 1.0299 H 0 0 0 0 0 0 1.7353 5.9266 1.3347 H 0 0 0 0 0 0 1.9594 4.8372 2.7252 H 0 0 0 0 0 0 3.0831 6.1606 2.4409 H 0 0 0 0 0 0 5.1306 3.8820 0.2763 H 0 0 0 0 0 0 7.6925 3.5092 -1.4283 H 0 0 0 0 0 0 7.2746 3.8863 0.2242 H 0 0 0 0 0 0 11.5372 2.9270 0.9169 H 0 0 0 0 0 0 10.9411 -0.1036 4.4026 H 0 0 0 0 0 0 9.8071 -0.8378 6.4809 H 0 0 0 0 0 0 8.2574 0.7071 7.6704 H 0 0 0 0 0 0 7.8581 2.9939 6.7749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC02051657 > 15_S_29_17_14_16 > -25.8078 > 0.000147359 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC02051657-1979 $$$$ ZINC02051659 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9974 1.0923 0.9444 C 0 0 0 0 0 0 -0.4519 1.9955 -0.0063 O 0 0 0 0 0 0 0.8869 2.3074 0.0870 C 0 0 0 0 0 0 1.7583 1.7891 1.0737 C 0 0 0 0 0 0 3.1141 2.1631 1.0933 C 0 0 0 0 0 0 3.6224 3.0595 0.1245 C 0 0 0 0 0 0 2.7631 3.5888 -0.8628 C 0 0 0 0 0 0 1.3996 3.2035 -0.8707 C 0 0 0 0 0 0 3.3223 4.4655 -1.7733 O 0 0 0 0 0 0 2.4869 4.9971 -2.7920 C 0 0 0 0 0 0 4.9715 3.4986 0.0645 N 0 0 0 0 0 0 6.0494 3.1080 0.7635 C 0 0 0 0 0 0 6.0407 2.2537 1.6463 O 0 0 0 0 0 0 7.3629 3.7988 0.4049 C 0 0 0 0 0 0 8.5292 2.8011 0.2371 C 0 0 2 0 0 0 8.4989 2.0225 1.0007 H 0 0 0 0 0 0 9.8864 3.4839 0.3553 C 0 0 0 0 0 0 10.1980 4.1631 1.3291 O 0 0 0 0 0 0 10.6961 3.2871 -0.6864 N 0 0 0 0 0 0 10.2339 2.5564 -1.7607 C 0 0 0 0 0 0 10.9980 2.3854 -2.7867 N 0 0 0 0 0 0 10.4519 1.6651 -3.8516 C 0 0 0 0 0 0 10.8201 0.3122 -4.0172 C 0 0 0 0 0 0 10.2994 -0.4460 -5.0834 C 0 0 0 0 0 0 9.4119 0.1466 -6.0008 C 0 0 0 0 0 0 9.0514 1.4996 -5.8532 C 0 0 0 0 0 0 9.5692 2.2630 -4.7888 C 0 0 0 0 0 0 9.1067 3.9252 -4.6565 Cl 0 0 0 0 0 0 8.5421 2.0174 -1.3858 S 0 0 0 0 0 0 -0.9114 1.4820 1.9597 H 0 0 0 0 0 0 -2.0575 0.9477 0.7362 H 0 0 0 0 0 0 -0.5148 0.1156 0.8893 H 0 0 0 0 0 0 1.4140 1.1020 1.8311 H 0 0 0 0 0 0 3.7402 1.7477 1.8674 H 0 0 0 0 0 0 0.7120 3.5846 -1.6090 H 0 0 0 0 0 0 3.0733 5.6578 -3.4305 H 0 0 0 0 0 0 2.0767 4.2081 -3.4240 H 0 0 0 0 0 0 1.6703 5.5857 -2.3716 H 0 0 0 0 0 0 5.1247 4.1914 -0.6535 H 0 0 0 0 0 0 7.2528 4.4052 -0.4948 H 0 0 0 0 0 0 7.5768 4.4939 1.2183 H 0 0 0 0 0 0 11.6148 3.6982 -0.7004 H 0 0 0 0 0 0 11.5050 -0.1502 -3.3210 H 0 0 0 0 0 0 10.5841 -1.4822 -5.1977 H 0 0 0 0 0 0 9.0124 -0.4333 -6.8203 H 0 0 0 0 0 0 8.3770 1.9584 -6.5609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC02051659 > 15_R_29_17_14_16 > -25.8078 > 0.00011118 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC02051659-1980 $$$$ ZINC02051661 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2837 2.2003 -0.5985 C 0 0 0 0 0 0 -0.0892 1.2726 -0.6878 C 0 0 0 0 0 0 -0.2665 -0.0723 -1.0683 C 0 0 0 0 0 0 0.8440 -0.9330 -1.1443 C 0 0 0 0 0 0 2.1338 -0.4549 -0.8440 C 0 0 0 0 0 0 2.3249 0.8972 -0.4696 C 0 0 0 0 0 0 1.2026 1.7499 -0.3848 C 0 0 0 0 0 0 3.5895 1.4513 -0.1286 N 0 0 0 0 0 0 4.8231 1.0005 -0.4179 C 0 0 0 0 0 0 5.0593 0.0014 -1.0927 O 0 0 0 0 0 0 5.9812 1.8357 0.1276 C 0 0 0 0 0 0 7.2250 0.9909 0.4874 C 0 0 1 0 0 0 7.4009 0.2041 -0.2474 H 0 0 0 0 0 0 8.4976 1.8280 0.5313 C 0 0 0 0 0 0 8.8389 2.5553 -0.3968 O 0 0 0 0 0 0 9.1973 1.7096 1.6610 N 0 0 0 0 0 0 8.6968 0.9202 2.6752 C 0 0 0 0 0 0 9.3622 0.8053 3.7753 N 0 0 0 0 0 0 8.7992 -0.0045 4.7590 C 0 0 0 0 0 0 8.1096 0.5839 5.8406 C 0 0 0 0 0 0 7.5480 -0.2246 6.8480 C 0 0 0 0 0 0 7.6816 -1.6244 6.7849 C 0 0 0 0 0 0 8.3819 -2.2162 5.7169 C 0 0 0 0 0 0 8.9447 -1.4092 4.7091 C 0 0 0 0 0 0 6.9922 -2.6131 8.0183 Cl 0 0 0 0 0 0 7.1103 0.2353 2.1199 S 0 0 0 0 0 0 -1.6811 2.2058 0.4166 H 0 0 0 0 0 0 -1.0056 3.2202 -0.8656 H 0 0 0 0 0 0 -2.0769 1.8817 -1.2756 H 0 0 0 0 0 0 -1.2518 -0.4510 -1.3001 H 0 0 0 0 0 0 0.7087 -1.9655 -1.4314 H 0 0 0 0 0 0 2.9596 -1.1481 -0.9004 H 0 0 0 0 0 0 1.3264 2.7822 -0.0917 H 0 0 0 0 0 0 3.5521 2.3279 0.3647 H 0 0 0 0 0 0 6.2303 2.5583 -0.6510 H 0 0 0 0 0 0 5.6607 2.4142 0.9944 H 0 0 0 0 0 0 10.0629 2.2102 1.7775 H 0 0 0 0 0 0 8.0085 1.6578 5.9008 H 0 0 0 0 0 0 7.0168 0.2279 7.6721 H 0 0 0 0 0 0 8.4892 -3.2899 5.6736 H 0 0 0 0 0 0 9.4864 -1.8729 3.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02051661 > 12_S_26_14_11_13 > -24.1509 > 0.000123136 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC02051661-1981 $$$$ ZINC02051663 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.8702 2.0068 -0.1617 C 0 0 0 0 0 0 -1.4155 2.4278 -0.1232 C 0 0 0 0 0 0 -1.0733 3.7941 -0.0862 C 0 0 0 0 0 0 0.2798 4.1785 -0.0539 C 0 0 0 0 0 0 1.2924 3.2003 -0.0528 C 0 0 0 0 0 0 0.9634 1.8279 -0.0745 C 0 0 0 0 0 0 -0.4005 1.4487 -0.1195 C 0 0 0 0 0 0 2.0412 0.9004 -0.0917 N 0 0 0 0 0 0 2.0445 -0.4065 0.2255 C 0 0 0 0 0 0 1.0654 -1.0249 0.6363 O 0 0 0 0 0 0 3.3895 -1.1177 0.0708 C 0 0 0 0 0 0 3.2794 -2.6602 0.0254 C 0 0 2 0 0 0 2.5244 -3.0296 0.7207 H 0 0 0 0 0 0 4.5846 -3.3427 0.4162 C 0 0 0 0 0 0 5.1804 -3.0753 1.4558 O 0 0 0 0 0 0 5.0236 -4.2414 -0.4665 N 0 0 0 0 0 0 4.3190 -4.4237 -1.6382 C 0 0 0 0 0 0 4.7394 -5.2859 -2.5020 N 0 0 0 0 0 0 3.9828 -5.4187 -3.6640 C 0 0 0 0 0 0 2.8162 -6.2158 -3.6789 C 0 0 0 0 0 0 2.0667 -6.3528 -4.8634 C 0 0 0 0 0 0 2.4842 -5.7044 -6.0409 C 0 0 0 0 0 0 3.6545 -4.9222 -6.0354 C 0 0 0 0 0 0 4.4049 -4.7836 -4.8515 C 0 0 0 0 0 0 1.5658 -5.8722 -7.4908 Cl 0 0 0 0 0 0 2.9023 -3.2895 -1.6212 S 0 0 0 0 0 0 -3.2172 1.7645 0.8431 H 0 0 0 0 0 0 -3.5005 2.8017 -0.5611 H 0 0 0 0 0 0 -3.0007 1.1259 -0.7911 H 0 0 0 0 0 0 -1.8448 4.5509 -0.0846 H 0 0 0 0 0 0 0.5409 5.2264 -0.0290 H 0 0 0 0 0 0 2.3243 3.5182 -0.0266 H 0 0 0 0 0 0 -0.6893 0.4090 -0.1588 H 0 0 0 0 0 0 2.9373 1.2905 -0.3333 H 0 0 0 0 0 0 3.8997 -0.7559 -0.8223 H 0 0 0 0 0 0 3.9991 -0.8101 0.9218 H 0 0 0 0 0 0 5.8692 -4.7580 -0.2887 H 0 0 0 0 0 0 2.4909 -6.7232 -2.7822 H 0 0 0 0 0 0 1.1721 -6.9578 -4.8710 H 0 0 0 0 0 0 3.9771 -4.4315 -6.9416 H 0 0 0 0 0 0 5.3056 -4.1871 -4.8581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02051663 > 12_R_26_14_11_13 > -24.1436 > 8.56438e-05 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC02051663-1982 $$$$ ZINC02051665 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7192 1.8171 -1.3513 C 0 0 0 0 0 0 -2.7665 1.4549 -2.8257 C 0 0 0 0 0 0 -4.0066 1.1218 -3.4076 C 0 0 0 0 0 0 -4.0837 0.7839 -4.7697 C 0 0 0 0 0 0 -2.9178 0.7644 -5.5550 C 0 0 0 0 0 0 -1.6672 1.0880 -4.9891 C 0 0 0 0 0 0 -1.5918 1.4604 -3.6192 C 0 0 0 0 0 0 -0.3559 1.7707 -2.9949 N 0 0 0 0 0 0 0.4354 2.8161 -3.2839 C 0 0 0 0 0 0 0.1992 3.6348 -4.1685 O 0 0 0 0 0 0 1.7040 2.9731 -2.4494 C 0 0 0 0 0 0 1.4433 3.8082 -1.1792 C 0 0 1 0 0 0 0.6185 4.5086 -1.3227 H 0 0 0 0 0 0 1.1283 2.9169 0.0190 C 0 0 0 0 0 0 0.2807 2.0288 -0.0387 O 0 0 0 0 0 0 1.8604 3.1623 1.1060 N 0 0 0 0 0 0 2.8691 4.0988 1.0268 C 0 0 0 0 0 0 3.5932 4.3389 2.0676 N 0 0 0 0 0 0 4.5969 5.2919 1.9125 C 0 0 0 0 0 0 5.9064 4.8913 1.5694 C 0 0 0 0 0 0 6.9261 5.8519 1.4237 C 0 0 0 0 0 0 6.6448 7.2157 1.6299 C 0 0 0 0 0 0 5.3442 7.6190 1.9867 C 0 0 0 0 0 0 4.3233 6.6597 2.1329 C 0 0 0 0 0 0 7.8939 8.3909 1.4506 Cl 0 0 0 0 0 0 2.8873 4.7558 -0.6646 S 0 0 0 0 0 0 -0.4338 1.0074 -5.8736 C 0 0 0 0 0 0 -2.2324 2.7823 -1.2092 H 0 0 0 0 0 0 -3.7196 1.8842 -0.9239 H 0 0 0 0 0 0 -2.1652 1.0625 -0.7928 H 0 0 0 0 0 0 -4.9082 1.1256 -2.8126 H 0 0 0 0 0 0 -5.0370 0.5330 -5.2118 H 0 0 0 0 0 0 -2.9882 0.4922 -6.5980 H 0 0 0 0 0 0 -0.1682 1.2959 -2.1221 H 0 0 0 0 0 0 2.1255 1.9937 -2.2179 H 0 0 0 0 0 0 2.4422 3.4751 -3.0757 H 0 0 0 0 0 0 1.7146 2.6367 1.9525 H 0 0 0 0 0 0 6.1335 3.8463 1.4159 H 0 0 0 0 0 0 7.9262 5.5440 1.1567 H 0 0 0 0 0 0 5.1321 8.6650 2.1509 H 0 0 0 0 0 0 3.3300 6.9785 2.4139 H 0 0 0 0 0 0 0.4126 0.5860 -5.3322 H 0 0 0 0 0 0 -0.6138 0.3766 -6.7440 H 0 0 0 0 0 0 -0.1604 2.0009 -6.2294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02051665 > 12_S_26_14_11_13 > -32.7728 > 9.25284e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC02051665-1983 $$$$ ZINC02051667 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0924 4.5906 -2.3377 C 0 0 0 0 0 0 -0.1204 3.5943 -1.7294 C 0 0 0 0 0 0 0.4079 2.5716 -2.5434 C 0 0 0 0 0 0 1.3080 1.6333 -2.0097 C 0 0 0 0 0 0 1.6954 1.7207 -0.6612 C 0 0 0 0 0 0 1.1829 2.7408 0.1669 C 0 0 0 0 0 0 0.2483 3.6718 -0.3629 C 0 0 0 0 0 0 -0.2782 4.7316 0.4202 N 0 0 0 0 0 0 -1.0733 4.6017 1.4942 C 0 0 0 0 0 0 -1.4250 3.5228 1.9642 O 0 0 0 0 0 0 -1.5538 5.8900 2.1572 C 0 0 0 0 0 0 -2.8673 6.3935 1.5247 C 0 0 2 0 0 0 -3.4509 5.5716 1.1060 H 0 0 0 0 0 0 -2.5998 7.4168 0.4245 C 0 0 0 0 0 0 -1.7950 7.2018 -0.4790 O 0 0 0 0 0 0 -3.2820 8.5562 0.5431 N 0 0 0 0 0 0 -4.0668 8.7443 1.6609 C 0 0 0 0 0 0 -4.7242 9.8467 1.7948 N 0 0 0 0 0 0 -5.4904 9.9697 2.9511 C 0 0 0 0 0 0 -6.8220 9.4999 2.9788 C 0 0 0 0 0 0 -7.5976 9.6370 4.1465 C 0 0 0 0 0 0 -7.0505 10.2529 5.2880 C 0 0 0 0 0 0 -5.7288 10.7363 5.2606 C 0 0 0 0 0 0 -4.9517 10.5999 4.0938 C 0 0 0 0 0 0 -8.0007 10.4199 6.7173 Cl 0 0 0 0 0 0 -3.9136 7.2672 2.7037 S 0 0 0 0 0 0 1.6701 2.8142 1.6047 C 0 0 0 0 0 0 -2.0112 4.6357 -1.7526 H 0 0 0 0 0 0 -0.6481 5.5856 -2.3652 H 0 0 0 0 0 0 -1.3617 4.3147 -3.3572 H 0 0 0 0 0 0 0.1239 2.4989 -3.5831 H 0 0 0 0 0 0 1.7072 0.8493 -2.6367 H 0 0 0 0 0 0 2.3964 1.0004 -0.2654 H 0 0 0 0 0 0 -0.2312 5.6537 0.0078 H 0 0 0 0 0 0 -1.7139 5.6693 3.2131 H 0 0 0 0 0 0 -0.7669 6.6452 2.1260 H 0 0 0 0 0 0 -3.1849 9.2865 -0.1435 H 0 0 0 0 0 0 -7.2532 9.0321 2.1056 H 0 0 0 0 0 0 -8.6140 9.2728 4.1675 H 0 0 0 0 0 0 -5.3134 11.2145 6.1351 H 0 0 0 0 0 0 -3.9406 10.9802 4.0800 H 0 0 0 0 0 0 0.9400 2.3577 2.2732 H 0 0 0 0 0 0 2.6151 2.2854 1.7279 H 0 0 0 0 0 0 1.8289 3.8466 1.9149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02051667 > 12_R_26_14_11_13 > -32.7728 > 0.000113099 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC02051667-1984 $$$$ ZINC02051828 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.1143 0.1872 1.9239 C 0 0 0 0 0 0 0.2773 1.5965 1.3709 C 0 0 0 0 0 0 1.3515 1.9204 0.6135 C 0 0 0 0 0 0 1.5937 3.2439 0.0446 C 0 0 0 0 0 0 0.8590 4.2212 0.1877 O 0 0 0 0 0 0 2.7380 3.2580 -0.6588 N 0 0 0 0 0 0 3.3763 4.3085 -1.3739 C 0 0 0 0 0 0 2.8065 5.5846 -1.6065 C 0 0 0 0 0 0 3.5138 6.5736 -2.3339 C 0 0 0 0 0 0 4.7971 6.2607 -2.8292 C 0 0 0 0 0 0 5.3634 4.9925 -2.6071 C 0 0 0 0 0 0 4.6587 4.0047 -1.8796 C 0 0 0 0 0 0 5.1491 2.7378 -1.6260 O 0 0 0 0 0 0 6.4427 2.4085 -2.1133 C 0 0 0 0 0 0 5.6989 7.4319 -3.7232 Cl 0 0 0 0 0 0 3.0210 7.8362 -2.5941 O 0 0 0 0 0 0 1.7445 8.1858 -2.0779 C 0 0 0 0 0 0 -0.7328 2.4903 1.7076 N 0 0 0 0 0 0 -1.9012 2.1176 2.3643 N 0 0 0 0 0 0 -2.9038 2.9867 2.5439 C 0 0 0 0 0 0 -2.8564 4.1457 2.1247 O 0 0 0 0 0 0 -4.1178 2.4366 3.2531 C 0 0 0 0 0 0 -3.9243 1.6080 4.3856 C 0 0 0 0 0 0 -5.0184 1.0735 5.0913 C 0 0 0 0 0 0 -6.3282 1.3661 4.6756 C 0 0 0 0 0 0 -6.5414 2.1981 3.5621 C 0 0 0 0 0 0 -5.4517 2.7421 2.8507 C 0 0 0 0 0 0 -5.7323 3.5297 1.7992 N 0 0 0 0 0 0 -0.1465 0.2010 2.9827 H 0 0 0 0 0 0 -0.6608 -0.3495 1.3755 H 0 0 0 0 0 0 1.0398 -0.3825 1.8333 H 0 0 0 0 0 0 2.0739 1.1410 0.4198 H 0 0 0 0 0 0 3.2654 2.3984 -0.6677 H 0 0 0 0 0 0 1.8226 5.8080 -1.2324 H 0 0 0 0 0 0 6.3460 4.8073 -3.0109 H 0 0 0 0 0 0 6.6850 1.3846 -1.8289 H 0 0 0 0 0 0 6.4860 2.4661 -3.2018 H 0 0 0 0 0 0 7.2078 3.0581 -1.6857 H 0 0 0 0 0 0 1.5148 9.2147 -2.3547 H 0 0 0 0 0 0 0.9591 7.5514 -2.4911 H 0 0 0 0 0 0 1.7230 8.1259 -0.9888 H 0 0 0 0 0 0 -0.7037 3.4505 1.3559 H 0 0 0 0 0 0 -1.9642 1.1533 2.6495 H 0 0 0 0 0 0 -2.9258 1.3860 4.7335 H 0 0 0 0 0 0 -4.8533 0.4438 5.9540 H 0 0 0 0 0 0 -7.1720 0.9582 5.2126 H 0 0 0 0 0 0 -7.5556 2.4133 3.2583 H 0 0 0 0 0 0 -4.9779 4.1326 1.4828 H 0 0 0 0 0 0 -6.6451 3.9555 1.7431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02051828 > 31.7518 > 7.88394e-05 > 1 > ZINC02051828-1985 $$$$ ZINC02051995 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.7154 -0.3561 -2.2098 C 0 0 0 0 0 0 5.7633 0.8453 -2.2552 C 0 0 0 0 0 0 4.3445 0.4927 -1.7860 C 0 0 0 0 0 0 3.3965 1.6978 -1.8335 C 0 0 0 0 0 0 2.1099 1.3011 -1.3887 O 0 0 0 0 0 0 1.1270 2.2054 -1.3526 C 0 0 0 0 0 0 1.2540 3.3840 -1.6784 O 0 0 0 0 0 0 -0.0109 1.5712 -0.8844 N 0 0 0 0 0 0 -1.2991 2.1195 -0.6534 C 0 0 0 0 0 0 -1.7257 3.3635 -1.1819 C 0 0 0 0 0 0 -3.0250 3.8395 -0.9167 C 0 0 0 0 0 0 -3.9018 3.0737 -0.1262 C 0 0 0 0 0 0 -3.4946 1.8311 0.3928 C 0 0 0 0 0 0 -2.1959 1.3548 0.1251 C 0 0 0 0 0 0 -5.5464 3.6827 0.2431 S 0 0 0 0 0 0 -5.8199 4.9027 -0.5299 O 0 0 0 0 0 0 -6.4869 2.5540 0.2618 O 0 0 0 0 0 0 -5.4360 4.1771 1.8915 N 0 0 0 0 0 0 -4.5229 4.9576 2.4952 C 0 0 0 0 0 0 -4.3051 4.8031 3.8809 C 0 0 0 0 0 0 -3.3513 5.5997 4.5442 C 0 0 0 0 0 0 -2.6141 6.5604 3.8279 C 0 0 0 0 0 0 -2.8346 6.7285 2.4487 C 0 0 0 0 0 0 -3.7882 5.9331 1.7845 C 0 0 0 0 0 0 -1.3253 7.6329 4.7249 Br 0 0 0 0 0 0 6.3645 -1.1643 -2.8523 H 0 0 0 0 0 0 7.7132 -0.0746 -2.5482 H 0 0 0 0 0 0 6.8090 -0.7495 -1.1970 H 0 0 0 0 0 0 5.7255 1.2358 -3.2732 H 0 0 0 0 0 0 6.1656 1.6467 -1.6339 H 0 0 0 0 0 0 4.3820 0.1042 -0.7675 H 0 0 0 0 0 0 3.9414 -0.3070 -2.4087 H 0 0 0 0 0 0 3.3302 2.0872 -2.8507 H 0 0 0 0 0 0 3.7737 2.5013 -1.1989 H 0 0 0 0 0 0 0.1395 0.6067 -0.6368 H 0 0 0 0 0 0 -1.0797 3.9691 -1.7997 H 0 0 0 0 0 0 -3.3524 4.7874 -1.3183 H 0 0 0 0 0 0 -4.1832 1.2530 0.9913 H 0 0 0 0 0 0 -1.8939 0.3993 0.5288 H 0 0 0 0 0 0 -6.0527 3.6523 2.4893 H 0 0 0 0 0 0 -4.8601 4.0702 4.4482 H 0 0 0 0 0 0 -3.1829 5.4764 5.6037 H 0 0 0 0 0 0 -2.2748 7.4726 1.9016 H 0 0 0 0 0 0 -3.9535 6.0949 0.7298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02051995 > -27.1379 > 4.50305e-05 > 1 > ZINC02051995-1986 $$$$ ZINC02057032 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2218 0.8554 -0.0278 C 0 0 0 0 0 0 -0.9266 1.4323 1.2055 C 0 0 0 0 0 0 -0.1915 1.1011 2.5125 C 0 0 0 0 0 0 -0.8966 1.6783 3.7477 C 0 0 0 0 0 0 -0.0001 1.2667 5.2739 S 0 0 0 0 0 0 -1.0138 2.0137 6.5375 C 0 0 0 0 0 0 -0.6040 1.8066 7.7873 N 0 0 0 0 0 0 -1.3694 2.3900 8.7311 C 0 0 0 0 0 0 -2.5247 3.1304 8.3900 C 0 0 0 0 0 0 -2.8581 3.2851 7.0830 N 0 0 0 0 0 0 -2.0850 2.7207 6.1413 N 0 0 0 0 0 0 -3.3993 3.7324 9.4144 C 0 0 0 0 0 0 -4.8063 3.7078 9.2735 C 0 0 0 0 0 0 -5.6436 4.2436 10.2708 C 0 0 0 0 0 0 -5.0811 4.8132 11.4274 C 0 0 0 0 0 0 -3.6832 4.8530 11.5787 C 0 0 0 0 0 0 -2.8449 4.3189 10.5801 C 0 0 0 0 0 0 -1.5125 4.4195 10.7365 N 0 0 0 0 0 0 -0.6594 3.2343 10.8276 C 0 0 2 0 0 0 0.3264 3.5393 10.4704 H 0 0 0 0 0 0 -1.0250 2.1386 10.0349 O 0 0 0 0 0 0 -0.5703 2.7323 12.2597 C 0 0 0 0 0 0 -1.6835 2.0823 12.8372 C 0 0 0 0 0 0 -1.6361 1.6144 14.1640 C 0 0 0 0 0 0 -0.4693 1.7954 14.9287 C 0 0 0 0 0 0 0.6458 2.4446 14.3662 C 0 0 0 0 0 0 0.5998 2.9148 13.0373 C 0 0 0 0 0 0 1.6959 3.5443 12.5186 O 0 0 0 0 0 0 -0.1527 -0.2314 0.0285 H 0 0 0 0 0 0 0.7898 1.2507 -0.1262 H 0 0 0 0 0 0 -0.7652 1.1058 -0.9394 H 0 0 0 0 0 0 -1.0123 2.5144 1.0971 H 0 0 0 0 0 0 -1.9459 1.0461 1.2503 H 0 0 0 0 0 0 -0.1060 0.0188 2.6192 H 0 0 0 0 0 0 0.8278 1.4871 2.4660 H 0 0 0 0 0 0 -0.9730 2.7632 3.6643 H 0 0 0 0 0 0 -1.9121 1.2866 3.8189 H 0 0 0 0 0 0 -5.2498 3.2633 8.3938 H 0 0 0 0 0 0 -6.7171 4.2130 10.1493 H 0 0 0 0 0 0 -5.7193 5.2231 12.1967 H 0 0 0 0 0 0 -3.2532 5.2963 12.4658 H 0 0 0 0 0 0 -1.1135 5.1386 10.1496 H 0 0 0 0 0 0 -2.5799 1.9430 12.2512 H 0 0 0 0 0 0 -2.4945 1.1170 14.5920 H 0 0 0 0 0 0 -0.4298 1.4367 15.9467 H 0 0 0 0 0 0 1.5331 2.5769 14.9671 H 0 0 0 0 0 0 2.4226 3.5827 13.1208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC02057032 > 19_R_21_18_22_20 > 36.8286 > 8.68567e-05 > 1 > 19_R_21_18_22_20 > 19_R_21_18_22_20 > ZINC02057032-1987 $$$$ ZINC02059664 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 13.7983 5.1896 -3.9933 C 0 0 0 0 0 0 12.5885 5.1946 -4.9211 C 0 0 0 0 0 0 12.7581 5.4479 -6.1126 O 0 0 0 0 0 0 11.2540 4.8900 -4.3281 C 0 0 0 0 0 0 10.1075 4.9308 -5.1524 C 0 0 0 0 0 0 8.8318 4.6500 -4.6254 C 0 0 0 0 0 0 8.6735 4.3243 -3.2592 C 0 0 0 0 0 0 9.8217 4.2753 -2.4352 C 0 0 0 0 0 0 11.0976 4.5573 -2.9621 C 0 0 0 0 0 0 7.3745 4.0221 -2.7533 N 0 0 0 0 0 0 6.8838 4.2156 -1.5046 C 0 0 0 0 0 0 7.4867 4.6992 -0.5455 O 0 0 0 0 0 0 5.5010 3.7581 -1.5405 C 0 0 0 0 0 0 4.6761 3.9197 -0.4808 C 0 0 0 0 0 0 3.2285 3.6832 -0.4007 C 0 0 0 0 0 0 2.7054 2.9548 0.6880 C 0 0 0 0 0 0 1.3123 2.7200 0.7985 C 0 0 0 0 0 0 0.4529 3.2318 -0.1937 C 0 0 0 0 0 0 0.9646 3.9735 -1.2792 C 0 0 0 0 0 0 2.3489 4.2017 -1.3745 C 0 0 0 0 0 0 -0.1923 4.6694 -2.6233 Br 0 0 0 0 0 0 -0.8825 2.9883 -0.0683 O 0 0 0 0 0 0 0.7177 2.0120 1.8238 O 0 0 0 0 0 0 1.5533 1.4918 2.8480 C 0 0 0 0 0 0 5.2826 3.1936 -2.8549 C 0 0 0 0 0 0 4.2504 2.4503 -3.2890 C 0 0 0 0 0 0 6.4126 3.4500 -3.5780 N 0 0 0 0 0 0 6.7276 2.7835 -4.2685 H 0 0 0 0 0 0 13.9422 4.1994 -3.5623 H 0 0 0 0 0 0 14.6970 5.4565 -4.5490 H 0 0 0 0 0 0 13.6638 5.9136 -3.1903 H 0 0 0 0 0 0 10.2028 5.1856 -6.1993 H 0 0 0 0 0 0 7.9742 4.7056 -5.2801 H 0 0 0 0 0 0 9.7384 4.0174 -1.3892 H 0 0 0 0 0 0 11.9461 4.5111 -2.2957 H 0 0 0 0 0 0 5.0954 4.3865 0.4008 H 0 0 0 0 0 0 3.3963 2.5784 1.4270 H 0 0 0 0 0 0 2.7333 4.7757 -2.2050 H 0 0 0 0 0 0 -1.0272 2.4880 0.7224 H 0 0 0 0 0 0 2.2737 0.7758 2.4500 H 0 0 0 0 0 0 2.0853 2.2873 3.3717 H 0 0 0 0 0 0 0.9405 0.9680 3.5817 H 0 0 0 0 0 0 3.4105 2.2034 -2.6587 H 0 0 0 0 0 0 4.2327 2.0512 -4.2927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC02059664 > 52.5871 > 6.13574e-05 > 1 > ZINC02059664-1988 $$$$ ZINC02061511 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.9371 3.7929 -0.9653 C 0 0 0 0 0 0 -5.5618 3.2623 -0.5843 C 0 0 0 0 0 0 -5.3755 1.9470 -0.3236 C 0 0 0 0 0 0 -4.0949 1.3519 0.0503 C 0 0 0 0 0 0 -3.0365 1.9694 0.1689 O 0 0 0 0 0 0 -4.2227 0.0292 0.2463 N 0 0 0 0 0 0 -3.2630 -0.9548 0.6114 C 0 0 0 0 0 0 -1.9153 -0.6785 0.9504 C 0 0 0 0 0 0 -1.0271 -1.7240 1.3046 C 0 0 0 0 0 0 -1.5122 -3.0486 1.3178 C 0 0 0 0 0 0 -2.8505 -3.3269 0.9869 C 0 0 0 0 0 0 -3.7382 -2.2839 0.6320 C 0 0 0 0 0 0 -5.0646 -2.4810 0.2981 O 0 0 0 0 0 0 -5.5674 -3.8101 0.3010 C 0 0 0 0 0 0 -0.4688 -4.3577 1.7440 Cl 0 0 0 0 0 0 0.2963 -1.5271 1.6432 O 0 0 0 0 0 0 0.8149 -0.2049 1.6137 C 0 0 0 0 0 0 -4.5516 4.2155 -0.5254 N 0 0 0 0 0 0 -4.7353 5.5539 -0.8645 N 0 0 0 0 0 0 -3.7242 6.4291 -0.8307 C 0 0 0 0 0 0 -2.5737 6.1099 -0.5316 O 0 0 0 0 0 0 -4.0667 7.8261 -1.2624 C 0 0 0 0 0 0 -5.3499 8.3750 -1.0443 C 0 0 0 0 0 0 -5.5938 9.6946 -1.4592 C 0 0 0 0 0 0 -4.6658 10.4635 -2.0568 N 0 0 0 0 0 0 -3.4386 9.9451 -2.2510 C 0 0 0 0 0 0 -3.0924 8.6398 -1.8719 C 0 0 0 0 0 0 -6.9466 4.1204 -2.0056 H 0 0 0 0 0 0 -7.7039 3.0253 -0.8549 H 0 0 0 0 0 0 -7.2275 4.6288 -0.3277 H 0 0 0 0 0 0 -6.2368 1.2992 -0.3998 H 0 0 0 0 0 0 -5.1418 -0.3568 0.0926 H 0 0 0 0 0 0 -1.5580 0.3364 0.9436 H 0 0 0 0 0 0 -3.1676 -4.3572 1.0155 H 0 0 0 0 0 0 -6.6189 -3.7983 0.0142 H 0 0 0 0 0 0 -5.0383 -4.4389 -0.4165 H 0 0 0 0 0 0 -5.5025 -4.2595 1.2930 H 0 0 0 0 0 0 0.7468 0.2296 0.6153 H 0 0 0 0 0 0 0.3009 0.4419 2.3261 H 0 0 0 0 0 0 1.8687 -0.2264 1.8912 H 0 0 0 0 0 0 -3.5977 3.9355 -0.2830 H 0 0 0 0 0 0 -5.6598 5.8189 -1.1645 H 0 0 0 0 0 0 -6.1331 7.8198 -0.5507 H 0 0 0 0 0 0 -6.5625 10.1464 -1.3041 H 0 0 0 0 0 0 -2.7123 10.5904 -2.7226 H 0 0 0 0 0 0 -2.0919 8.2659 -2.0402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02061511 > -26.0523 > 0.000216715 > 1 > ZINC02061511-1989 $$$$ ZINC02064500 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.1832 4.5402 0.4479 C 0 0 0 0 0 0 -3.0361 3.5518 0.4158 C 0 0 0 0 0 0 -3.2629 2.2167 0.0261 C 0 0 0 0 0 0 -2.1965 1.2967 0.0029 C 0 0 0 0 0 0 -0.8907 1.7008 0.3585 C 0 0 0 0 0 0 -0.6748 3.0377 0.7691 C 0 0 0 0 0 0 -1.7405 3.9583 0.7927 C 0 0 0 0 0 0 0.2319 0.7010 0.3301 C 0 0 0 0 0 0 0.0030 -0.4768 0.6036 O 0 0 0 0 0 0 1.4040 1.2118 -0.0963 N 0 0 0 0 0 0 2.6277 0.6438 -0.2819 C 0 0 0 0 0 0 3.1724 -0.8933 0.0431 S 0 0 0 0 0 0 3.5086 1.5233 -0.8123 N 0 0 0 0 0 0 3.2323 2.8922 -1.0627 N 0 0 1 0 0 0 3.5670 4.0272 0.1799 S 0 0 0 0 0 0 3.4025 5.3547 -0.4253 O 0 0 0 0 0 0 2.7678 3.6199 1.3430 O 0 0 0 0 0 0 5.3031 3.7498 0.5266 C 0 0 0 0 0 0 5.6760 2.7194 1.4117 C 0 0 0 0 0 0 7.0404 2.4798 1.6669 C 0 0 0 0 0 0 8.0262 3.2723 1.0407 C 0 0 0 0 0 0 7.6448 4.3097 0.1626 C 0 0 0 0 0 0 6.2806 4.5500 -0.0965 C 0 0 0 0 0 0 9.4929 3.0172 1.3223 C 0 0 0 0 0 0 -4.6666 4.5226 1.4249 H 0 0 0 0 0 0 -3.8300 5.5540 0.2571 H 0 0 0 0 0 0 -4.9290 4.2961 -0.3092 H 0 0 0 0 0 0 -4.2549 1.8898 -0.2513 H 0 0 0 0 0 0 -2.3806 0.2721 -0.2904 H 0 0 0 0 0 0 0.3024 3.3688 1.0873 H 0 0 0 0 0 0 -1.5590 4.9752 1.1110 H 0 0 0 0 0 0 1.3613 2.1938 -0.3138 H 0 0 0 0 0 0 4.4601 1.2115 -0.9630 H 0 0 0 0 0 0 3.6458 3.2042 -1.9410 H 0 0 0 0 0 0 4.9144 2.1180 1.8890 H 0 0 0 0 0 0 7.3249 1.6888 2.3470 H 0 0 0 0 0 0 8.3958 4.9264 -0.3113 H 0 0 0 0 0 0 5.9819 5.3458 -0.7637 H 0 0 0 0 0 0 9.8152 3.5927 2.1905 H 0 0 0 0 0 0 9.6730 1.9610 1.5257 H 0 0 0 0 0 0 10.1115 3.3044 0.4715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02064500 > -19.6834 > 9.98549e-05 > 1 > 14_S_15_13_34 > 14_S_15_13_34 > ZINC02064500-1990 $$$$ ZINC02066155 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2148 8.2506 -0.7643 C 0 0 0 0 0 0 -1.2272 6.7916 -0.3579 C 0 0 0 0 0 0 -2.3237 6.2659 0.3544 C 0 0 0 0 0 0 -2.3337 4.9103 0.7364 C 0 0 0 0 0 0 -1.2548 4.0633 0.4029 C 0 0 0 0 0 0 -0.1479 4.6009 -0.2960 C 0 0 0 0 0 0 -0.1372 5.9572 -0.6774 C 0 0 0 0 0 0 -1.2815 2.6243 0.8303 C 0 0 0 0 0 0 -1.8061 2.2891 1.8922 O 0 0 0 0 0 0 -0.7228 1.7636 -0.0367 N 0 0 0 0 0 0 -0.7570 0.3705 0.0757 C 0 0 0 0 0 0 0.4070 -0.3248 0.0386 C 0 0 0 0 0 0 0.7035 -1.7296 0.0329 C 0 0 0 0 0 0 1.8200 -2.4358 0.3851 C 0 0 0 0 0 0 1.4947 -3.8129 0.2249 C 0 0 0 0 0 0 0.2009 -3.8579 -0.2138 C 0 0 0 0 0 0 -0.2792 -2.5920 -0.3451 O 0 0 0 0 0 0 -0.7156 -4.9503 -0.5350 C 0 0 0 0 0 0 -0.3554 -6.2927 -0.2766 C 0 0 0 0 0 0 -1.2442 -7.3446 -0.5740 C 0 0 0 0 0 0 -2.5047 -7.0673 -1.1335 C 0 0 0 0 0 0 -2.8748 -5.7360 -1.3957 C 0 0 0 0 0 0 -1.9861 -4.6846 -1.0984 C 0 0 0 0 0 0 -3.5937 -8.3556 -1.4946 Cl 0 0 0 0 0 0 -2.0721 -0.2607 0.1854 C 0 0 0 0 0 0 -3.0302 0.0070 -0.5352 O 0 0 0 0 0 0 -2.1496 -1.1408 1.1858 N 0 0 0 0 0 0 -3.3074 -1.9525 1.5128 C 0 0 0 0 0 0 -2.8428 -3.1537 2.3472 C 0 0 0 0 0 0 -1.9800 -2.7047 3.3800 O 0 0 0 0 0 0 -0.7753 8.8575 0.0275 H 0 0 0 0 0 0 -0.6328 8.3978 -1.6745 H 0 0 0 0 0 0 -2.2270 8.6105 -0.9515 H 0 0 0 0 0 0 -3.1605 6.8983 0.6147 H 0 0 0 0 0 0 -3.1763 4.5145 1.2869 H 0 0 0 0 0 0 0.7076 3.9866 -0.5343 H 0 0 0 0 0 0 0.7140 6.3567 -1.2101 H 0 0 0 0 0 0 -0.3418 2.1484 -0.8840 H 0 0 0 0 0 0 1.3029 0.2748 -0.0302 H 0 0 0 0 0 0 2.7524 -2.0159 0.7332 H 0 0 0 0 0 0 2.1228 -4.6687 0.4179 H 0 0 0 0 0 0 0.6050 -6.5304 0.1573 H 0 0 0 0 0 0 -0.9617 -8.3673 -0.3721 H 0 0 0 0 0 0 -3.8418 -5.5225 -1.8270 H 0 0 0 0 0 0 -2.2928 -3.6689 -1.3090 H 0 0 0 0 0 0 -1.3386 -1.2917 1.7692 H 0 0 0 0 0 0 -4.0196 -1.3412 2.0687 H 0 0 0 0 0 0 -3.8132 -2.2938 0.6072 H 0 0 0 0 0 0 -3.6962 -3.6853 2.7705 H 0 0 0 0 0 0 -2.3028 -3.8666 1.7222 H 0 0 0 0 0 0 -2.4688 -2.1292 3.9518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02066155 > -17.108 > 6.10369e-05 > 1 > ZINC02066155-1991 $$$$ ZINC02069781 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.5288 -9.2401 0.8622 C 0 0 0 0 0 0 -1.7197 -8.6279 2.0058 C 0 0 0 0 0 0 -1.3734 -7.3034 1.6434 O 0 0 0 0 0 0 -0.6124 -6.6387 2.6509 C 0 0 0 0 0 0 -0.2829 -5.2174 2.1894 C 0 0 0 0 0 0 0.2928 -4.4445 2.9518 O 0 0 0 0 0 0 -0.6794 -4.9131 0.9456 N 0 0 0 0 0 0 -0.5647 -3.6971 0.2219 C 0 0 0 0 0 0 0.4091 -2.7113 0.5121 C 0 0 0 0 0 0 0.4785 -1.5213 -0.2442 C 0 0 0 0 0 0 -0.4167 -1.3313 -1.3218 C 0 0 0 0 0 0 -1.3748 -2.3169 -1.6268 C 0 0 0 0 0 0 -1.4487 -3.4959 -0.8617 C 0 0 0 0 0 0 -2.6315 -4.6900 -1.2685 Cl 0 0 0 0 0 0 1.5301 -0.4991 0.0744 C 0 0 0 0 0 0 2.6525 -0.8508 0.4291 O 0 0 0 0 0 0 1.1030 0.7730 0.0036 N 0 0 0 0 0 0 1.8237 1.9801 0.2114 C 0 0 0 0 0 0 1.0733 3.1546 0.4276 C 0 0 0 0 0 0 1.7157 4.3928 0.6225 C 0 0 0 0 0 0 3.1289 4.4796 0.5964 C 0 0 0 0 0 0 3.8741 3.3070 0.3693 C 0 0 0 0 0 0 3.2352 2.0677 0.1751 C 0 0 0 0 0 0 3.8393 5.6459 0.7759 O 0 0 0 0 0 0 3.1152 6.8395 1.0347 C 0 0 0 0 0 0 -1.9487 -9.2592 -0.0606 H 0 0 0 0 0 0 -2.8214 -10.2640 1.0952 H 0 0 0 0 0 0 -3.4368 -8.6664 0.6751 H 0 0 0 0 0 0 -0.8208 -9.2193 2.1875 H 0 0 0 0 0 0 -2.3095 -8.6285 2.9240 H 0 0 0 0 0 0 0.3188 -7.1729 2.8451 H 0 0 0 0 0 0 -1.1736 -6.5875 3.5851 H 0 0 0 0 0 0 -1.2175 -5.6534 0.5112 H 0 0 0 0 0 0 1.1209 -2.8524 1.3137 H 0 0 0 0 0 0 -0.3600 -0.4440 -1.9362 H 0 0 0 0 0 0 -2.0518 -2.1758 -2.4565 H 0 0 0 0 0 0 0.1180 0.8690 -0.1771 H 0 0 0 0 0 0 -0.0058 3.1189 0.4540 H 0 0 0 0 0 0 1.1005 5.2630 0.7903 H 0 0 0 0 0 0 4.9526 3.3593 0.3430 H 0 0 0 0 0 0 3.8525 1.2003 -0.0053 H 0 0 0 0 0 0 2.4584 7.0955 0.2023 H 0 0 0 0 0 0 2.5265 6.7584 1.9495 H 0 0 0 0 0 0 3.8162 7.6636 1.1664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02069781 > -0.801529 > 8.84331e-05 > 1 > ZINC02069781-1992 $$$$ ZINC02070370 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.0459 0.2198 -0.2291 C 0 0 0 0 0 0 -1.1605 1.4137 0.1008 C 0 0 0 0 0 0 -0.1988 1.2569 0.8474 O 0 0 0 0 0 0 -1.5058 2.5749 -0.4819 N 0 0 0 0 0 0 -0.8972 3.8561 -0.3759 C 0 0 0 0 0 0 0.0007 4.2212 0.6552 C 0 0 0 0 0 0 0.5448 5.5193 0.6989 C 0 0 0 0 0 0 0.1996 6.4823 -0.2747 C 0 0 0 0 0 0 -0.6972 6.1145 -1.3008 C 0 0 0 0 0 0 -1.2451 4.8181 -1.3470 C 0 0 0 0 0 0 0.7813 7.8372 -0.2302 C 0 0 0 0 0 0 1.1600 8.4852 -1.3485 C 0 0 0 0 0 0 0.8501 8.3909 1.0386 N 0 0 0 0 0 0 1.3102 9.6800 1.2833 N 0 0 0 0 0 0 1.1816 10.2417 2.4901 C 0 0 0 0 0 0 0.6545 9.6506 3.4318 O 0 0 0 0 0 0 1.7123 11.6652 2.6782 C 0 0 0 0 0 0 2.5917 12.3550 1.2366 S 0 0 0 0 0 0 3.0098 13.9953 1.8890 C 0 0 0 0 0 0 3.7377 14.7952 0.8219 C 0 0 0 0 0 0 5.1332 14.6338 0.6793 C 0 0 0 0 0 0 5.8395 15.3570 -0.3011 C 0 0 0 0 0 0 5.1530 16.2460 -1.1489 C 0 0 0 0 0 0 3.7605 16.4072 -1.0165 C 0 0 0 0 0 0 3.0489 15.6856 -0.0378 C 0 0 0 0 0 0 1.3392 15.9122 0.0778 Cl 0 0 0 0 0 0 -2.0129 0.0012 -1.2963 H 0 0 0 0 0 0 -1.7037 -0.6651 0.3088 H 0 0 0 0 0 0 -3.0780 0.4146 0.0621 H 0 0 0 0 0 0 -2.2863 2.5194 -1.1151 H 0 0 0 0 0 0 0.2874 3.5248 1.4287 H 0 0 0 0 0 0 1.2426 5.7666 1.4856 H 0 0 0 0 0 0 -0.9808 6.8345 -2.0541 H 0 0 0 0 0 0 -1.9329 4.5719 -2.1423 H 0 0 0 0 0 0 1.5632 9.4859 -1.3312 H 0 0 0 0 0 0 1.0759 8.0158 -2.3178 H 0 0 0 0 0 0 0.4271 7.9232 1.8347 H 0 0 0 0 0 0 1.7550 10.1617 0.5140 H 0 0 0 0 0 0 0.8696 12.3117 2.9238 H 0 0 0 0 0 0 2.3811 11.6699 3.5391 H 0 0 0 0 0 0 2.1087 14.5074 2.2258 H 0 0 0 0 0 0 3.6504 13.8840 2.7644 H 0 0 0 0 0 0 5.6663 13.9469 1.3209 H 0 0 0 0 0 0 6.9075 15.2268 -0.4046 H 0 0 0 0 0 0 5.6920 16.8009 -1.9031 H 0 0 0 0 0 0 3.2321 17.0855 -1.6703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC02070370 > -8.4064 > 0.000103378 > 1 > ZINC02070370-1993 $$$$ ZINC02071256 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.8408 4.9082 -0.1712 C 0 0 0 0 0 0 -4.4187 4.9600 -0.7449 C 0 0 0 0 0 0 -3.7941 3.5662 -0.8891 C 0 0 0 0 0 0 -2.3678 3.5994 -1.4565 C 0 0 0 0 0 0 -1.9186 2.2615 -1.5348 O 0 0 0 0 0 0 -0.6274 1.9750 -1.8036 C 0 0 0 0 0 0 0.2035 2.8504 -2.0471 O 0 0 0 0 0 0 -0.3566 0.4954 -1.7523 C 0 0 0 0 0 0 -1.3519 -0.3605 -1.2136 C 0 0 0 0 0 0 -1.1816 -1.7584 -1.1172 C 0 0 0 0 0 0 0.0273 -2.3221 -1.5682 C 0 0 0 0 0 0 1.0304 -1.4958 -2.1083 C 0 0 0 0 0 0 0.8534 -0.0999 -2.2077 C 0 0 0 0 0 0 2.1545 0.8007 -2.9110 Cl 0 0 0 0 0 0 -2.2550 -2.5760 -0.5593 C 0 0 0 0 0 0 -2.3184 -3.8388 -0.0411 C 0 0 0 0 0 0 -3.6706 -4.0390 0.3635 C 0 0 0 0 0 0 -4.3438 -2.8886 0.0548 C 0 0 0 0 0 0 -3.4905 -2.0085 -0.5252 O 0 0 0 0 0 0 -5.7066 -2.4802 0.2230 C 0 0 0 0 0 0 -6.3007 -1.2699 0.3917 C 0 0 0 0 0 0 -5.5762 0.0022 0.6096 C 0 0 0 0 0 0 -4.3700 0.1177 0.8115 O 0 0 0 0 0 0 -6.3160 1.1223 0.6117 N 0 0 0 0 0 0 -7.6480 1.2022 0.5136 C 0 0 0 0 0 0 -8.2301 2.2791 0.5279 O 0 0 0 0 0 0 -8.3112 0.0434 0.4141 N 0 0 0 0 0 0 -7.7721 -1.1850 0.3665 C 0 0 0 0 0 0 -8.5221 -2.1575 0.2800 O 0 0 0 0 0 0 -6.2626 5.9104 -0.0877 H 0 0 0 0 0 0 -6.5069 4.3243 -0.8077 H 0 0 0 0 0 0 -5.8540 4.4631 0.8241 H 0 0 0 0 0 0 -3.7915 5.5777 -0.1005 H 0 0 0 0 0 0 -4.4397 5.4535 -1.7177 H 0 0 0 0 0 0 -4.4212 2.9506 -1.5353 H 0 0 0 0 0 0 -3.7754 3.0723 0.0835 H 0 0 0 0 0 0 -1.7129 4.1816 -0.8063 H 0 0 0 0 0 0 -2.3499 4.0557 -2.4470 H 0 0 0 0 0 0 -2.2769 0.0576 -0.8423 H 0 0 0 0 0 0 0.1934 -3.3882 -1.5115 H 0 0 0 0 0 0 1.9525 -1.9365 -2.4579 H 0 0 0 0 0 0 -1.4876 -4.5215 0.0499 H 0 0 0 0 0 0 -4.0955 -4.9162 0.8292 H 0 0 0 0 0 0 -6.3772 -3.3180 0.0912 H 0 0 0 0 0 0 -5.8172 1.9904 0.7265 H 0 0 0 0 0 0 -9.3164 0.0994 0.3656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 M END > ZINC02071256 > -40.0049 > 0.000116565 > 1 > ZINC02071256-1994 $$$$ ZINC02093409 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -1.1923 3.2803 -0.5899 C 0 0 0 0 0 0 -1.1856 1.8871 -0.3201 O 0 0 0 0 0 0 0.0290 1.2494 -0.1712 C 0 0 0 0 0 0 1.2770 1.9209 -0.2061 C 0 0 0 0 0 0 2.4836 1.2086 -0.0474 C 0 0 0 0 0 0 2.4438 -0.1861 0.1469 C 0 0 0 0 0 0 1.2110 -0.8610 0.1853 C 0 0 0 0 0 0 -0.0044 -0.1500 0.0275 C 0 0 0 0 0 0 -1.2485 -0.7447 0.0565 O 0 0 0 0 0 0 -1.3306 -2.1557 0.2011 C 0 0 0 0 0 0 -2.7644 -2.6554 0.1772 C 0 0 0 0 0 0 -3.8053 -1.8484 -0.3332 C 0 0 0 0 0 0 -5.1288 -2.3312 -0.3611 C 0 0 0 0 0 0 -5.4163 -3.6247 0.1169 C 0 0 0 0 0 0 -4.3811 -4.4345 0.6204 C 0 0 0 0 0 0 -3.0590 -3.9521 0.6484 C 0 0 0 0 0 0 -4.6563 -5.6787 1.0766 F 0 0 0 0 0 0 3.8240 1.9370 -0.0862 C 0 0 1 0 0 0 3.6223 3.0026 -0.2003 H 0 0 0 0 0 0 4.6011 1.8109 1.2147 C 0 0 0 0 0 0 3.9409 1.9246 2.4644 C 0 0 0 0 0 0 4.7127 1.8087 3.6299 C 0 0 0 0 0 0 6.0738 1.5979 3.5783 C 0 0 0 0 0 0 6.7556 1.4918 2.3566 C 0 0 0 0 0 0 6.0082 1.6035 1.1613 C 0 0 0 0 0 0 6.6862 1.5105 -0.0341 O 0 0 0 0 0 0 6.0014 1.3984 -1.2188 C 0 0 0 0 0 0 4.6612 1.5599 -1.2963 C 0 0 0 0 0 0 3.9664 1.4272 -2.5373 C 0 0 0 0 0 0 3.4448 1.3361 -3.5680 N 0 0 0 0 0 0 6.8452 1.1027 -2.2737 N 0 0 0 0 0 0 6.5711 1.5258 4.8391 O 0 0 0 0 0 0 5.4710 1.6971 5.6958 C 0 0 0 0 0 0 4.3112 1.8765 4.9239 O 0 0 0 0 0 0 -2.2218 3.6166 -0.7118 H 0 0 0 0 0 0 -0.7562 3.8476 0.2333 H 0 0 0 0 0 0 -0.6593 3.5106 -1.5134 H 0 0 0 0 0 0 1.3256 2.9882 -0.3538 H 0 0 0 0 0 0 3.3614 -0.7430 0.2757 H 0 0 0 0 0 0 1.2260 -1.9283 0.3405 H 0 0 0 0 0 0 -0.7892 -2.6478 -0.6084 H 0 0 0 0 0 0 -0.8768 -2.4558 1.1470 H 0 0 0 0 0 0 -3.5912 -0.8549 -0.7033 H 0 0 0 0 0 0 -5.9218 -1.7090 -0.7495 H 0 0 0 0 0 0 -6.4287 -4.0002 0.0979 H 0 0 0 0 0 0 -2.2735 -4.5840 1.0350 H 0 0 0 0 0 0 2.8753 2.0895 2.5300 H 0 0 0 0 0 0 7.8229 1.3323 2.3319 H 0 0 0 0 0 0 6.5263 0.9639 -3.2244 H 0 0 0 0 0 0 7.8389 0.9866 -2.1259 H 0 0 0 0 0 0 5.3575 0.8148 6.3268 H 0 0 0 0 0 0 5.6304 2.5729 6.3260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 34 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 3 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC02093409 > 18_S_28_20_5_19 > 58.5448 > 6.43953e-05 > 1 > 18_S_28_20_5_19 > 18_S_28_20_5_19 > ZINC02093409-1995 $$$$ ZINC02095992 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.2541 1.2742 -2.5741 C 0 0 0 0 0 0 -0.9193 1.6341 -1.2408 C 0 0 0 0 0 0 -0.1163 1.1364 -0.0304 C 0 0 0 0 0 0 -0.7822 1.4968 1.3056 C 0 0 0 0 0 0 0.0198 0.9999 2.5162 C 0 0 0 0 0 0 -0.7960 1.4448 4.0777 S 0 0 0 0 0 0 0.3344 0.8102 5.3028 C 0 0 0 0 0 0 0.0271 1.1074 6.5639 N 0 0 0 0 0 0 0.9004 0.6385 7.4767 C 0 0 0 0 0 0 2.0053 -0.1593 7.1006 C 0 0 0 0 0 0 2.2249 -0.4187 5.7864 N 0 0 0 0 0 0 1.3789 0.0831 4.8723 N 0 0 0 0 0 0 2.9093 -0.7645 8.0983 C 0 0 0 0 0 0 3.3820 -2.0875 7.9352 C 0 0 0 0 0 0 4.1997 -2.6911 8.9097 C 0 0 0 0 0 0 4.5568 -1.9756 10.0665 C 0 0 0 0 0 0 4.1027 -0.6559 10.2405 C 0 0 0 0 0 0 3.2860 -0.0508 9.2646 C 0 0 0 0 0 0 2.9199 1.2300 9.4401 N 0 0 0 0 0 0 1.5189 1.6099 9.5499 C 0 0 1 0 0 0 0.5912 0.8823 8.7915 O 0 0 0 0 0 0 1.0233 1.5977 10.9714 C 0 0 0 0 0 0 0.9845 0.5348 11.8912 C 0 0 0 0 0 0 0.4597 0.7837 13.1779 C 0 0 0 0 0 0 -0.0141 2.0719 13.5267 C 0 0 0 0 0 0 0.0307 3.1348 12.5963 C 0 0 0 0 0 0 0.5581 2.8604 11.3228 C 0 0 0 0 0 0 0.7276 3.7344 10.2487 N 0 0 0 0 0 0 1.3186 3.1175 9.2217 C 0 0 0 0 0 0 1.7680 3.6459 8.2071 O 0 0 0 0 0 0 0.4096 -0.2172 14.0867 F 0 0 0 0 0 0 0.7400 1.7156 -2.6519 H 0 0 0 0 0 0 -0.1514 0.1943 -2.6860 H 0 0 0 0 0 0 -0.8451 1.6393 -3.4145 H 0 0 0 0 0 0 -1.9241 1.2099 -1.2147 H 0 0 0 0 0 0 -1.0412 2.7165 -1.1809 H 0 0 0 0 0 0 0.0049 0.0541 -0.0948 H 0 0 0 0 0 0 0.8881 1.5612 -0.0611 H 0 0 0 0 0 0 -0.9031 2.5789 1.3731 H 0 0 0 0 0 0 -1.7863 1.0719 1.3395 H 0 0 0 0 0 0 0.1332 -0.0842 2.4726 H 0 0 0 0 0 0 1.0218 1.4309 2.5073 H 0 0 0 0 0 0 3.1048 -2.6523 7.0563 H 0 0 0 0 0 0 4.5487 -3.7045 8.7702 H 0 0 0 0 0 0 5.1835 -2.4352 10.8172 H 0 0 0 0 0 0 4.3906 -0.1060 11.1255 H 0 0 0 0 0 0 3.3693 1.8411 8.7666 H 0 0 0 0 0 0 1.3452 -0.4455 11.6182 H 0 0 0 0 0 0 -0.4114 2.2384 14.5170 H 0 0 0 0 0 0 -0.3264 4.1191 12.8620 H 0 0 0 0 0 0 0.5247 4.7198 10.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC02095992 > 20_R_21_19_29_22 > 23.6919 > 7.05387e-05 > 1 > 20_R_21_19_29_22 > 20_R_21_19_29_22 > ZINC02095992-1996 $$$$ ZINC02095996 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.0890 -11.6100 3.6717 C 0 0 0 0 0 0 0.4600 -10.2108 3.9728 C 0 0 0 0 0 0 -0.2205 -9.1197 3.1338 C 0 0 0 0 0 0 0.3290 -7.7178 3.4349 C 0 0 0 0 0 0 -0.3505 -6.6263 2.5968 C 0 0 0 0 0 0 0.3248 -4.9830 2.9781 S 0 0 0 0 0 0 -0.5777 -3.9224 1.8636 C 0 0 0 0 0 0 -0.1900 -2.6485 1.8566 N 0 0 0 0 0 0 -0.8670 -1.8635 0.9958 C 0 0 0 0 0 0 -1.9420 -2.3655 0.2270 C 0 0 0 0 0 0 -2.2702 -3.6796 0.3162 N 0 0 0 0 0 0 -1.5689 -4.4724 1.1426 N 0 0 0 0 0 0 -2.7575 -1.4936 -0.6413 C 0 0 0 0 0 0 -4.1615 -1.6508 -0.7075 C 0 0 0 0 0 0 -4.9520 -0.7879 -1.4903 C 0 0 0 0 0 0 -4.3454 0.2496 -2.2206 C 0 0 0 0 0 0 -2.9495 0.4147 -2.1732 C 0 0 0 0 0 0 -2.1578 -0.4500 -1.3914 C 0 0 0 0 0 0 -0.8233 -0.2954 -1.4171 N 0 0 0 0 0 0 -0.0729 0.0181 -0.2097 C 0 0 2 0 0 0 -0.5294 -0.5332 0.9957 O 0 0 0 0 0 0 0.0710 1.4995 0.0168 C 0 0 0 0 0 0 -0.9277 2.4761 0.1780 C 0 0 0 0 0 0 -0.5265 3.8137 0.3858 C 0 0 0 0 0 0 0.8469 4.1561 0.4301 C 0 0 0 0 0 0 1.8437 3.1679 0.2649 C 0 0 0 0 0 0 1.4176 1.8446 0.0593 C 0 0 0 0 0 0 2.1966 0.7061 -0.1487 N 0 0 0 0 0 0 1.4271 -0.3641 -0.3659 C 0 0 0 0 0 0 1.7981 -1.4687 -0.7571 O 0 0 0 0 0 0 -1.4626 4.7777 0.5432 F 0 0 0 0 0 0 -1.1571 -11.6697 3.8832 H 0 0 0 0 0 0 0.0612 -11.8770 2.6252 H 0 0 0 0 0 0 0.4116 -12.3634 4.2806 H 0 0 0 0 0 0 1.5351 -10.1995 3.7878 H 0 0 0 0 0 0 0.3285 -9.9941 5.0338 H 0 0 0 0 0 0 -1.2955 -9.1355 3.3201 H 0 0 0 0 0 0 -0.0883 -9.3410 2.0737 H 0 0 0 0 0 0 1.4036 -7.6990 3.2480 H 0 0 0 0 0 0 0.1967 -7.4934 4.4943 H 0 0 0 0 0 0 -1.4246 -6.6203 2.7872 H 0 0 0 0 0 0 -0.2113 -6.8260 1.5335 H 0 0 0 0 0 0 -4.6412 -2.4367 -0.1412 H 0 0 0 0 0 0 -6.0242 -0.9205 -1.5260 H 0 0 0 0 0 0 -4.9484 0.9146 -2.8221 H 0 0 0 0 0 0 -2.4870 1.2057 -2.7465 H 0 0 0 0 0 0 -0.3681 -1.0691 -1.8896 H 0 0 0 0 0 0 -1.9730 2.2081 0.1455 H 0 0 0 0 0 0 1.1296 5.1859 0.5904 H 0 0 0 0 0 0 2.8918 3.4280 0.2942 H 0 0 0 0 0 0 3.2002 0.7130 -0.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC02095996 > 20_S_21_19_29_22 > 23.6919 > 6.16565e-05 > 1 > 20_S_21_19_29_22 > 20_S_21_19_29_22 > ZINC02095996-1997 $$$$ ZINC02096260 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.6924 -3.2654 0.4475 C 0 0 0 0 0 0 1.6260 -1.7691 0.1194 C 0 0 0 0 0 0 3.0126 -1.1526 -0.1129 C 0 0 0 0 0 0 2.9293 0.3269 -0.4358 C 0 0 0 0 0 0 2.9640 1.2818 0.5994 C 0 0 0 0 0 0 2.8808 2.6539 0.2966 C 0 0 0 0 0 0 2.7656 3.0930 -1.0373 C 0 0 0 0 0 0 2.7232 2.1288 -2.0744 C 0 0 0 0 0 0 2.8054 0.7555 -1.7725 C 0 0 0 0 0 0 2.6988 4.4525 -1.2396 O 0 0 0 0 0 0 2.7012 4.9405 -2.5811 C 0 0 0 0 0 0 2.8343 6.4635 -2.5464 C 0 0 0 0 0 0 3.2550 7.0816 -3.5204 O 0 0 0 0 0 0 2.4978 7.0637 -1.3989 N 0 0 0 0 0 0 2.8265 8.4168 -1.1541 N 0 0 0 0 0 0 3.7635 8.8754 -0.2912 C 0 0 0 0 0 0 3.8982 10.5121 -0.0308 S 0 0 0 0 0 0 4.4762 7.8406 0.2328 N 0 0 0 0 0 0 5.4591 7.7805 1.1486 C 0 0 0 0 0 0 5.9270 8.7134 1.7992 O 0 0 0 0 0 0 5.9626 6.4062 1.3501 C 0 0 0 0 0 0 6.9405 5.9229 2.1760 C 0 0 0 0 0 0 7.0066 4.5182 1.9539 C 0 0 0 0 0 0 6.0626 4.2409 1.0064 C 0 0 0 0 0 0 5.4139 5.3777 0.6303 O 0 0 0 0 0 0 2.1539 -3.8283 -0.3645 H 0 0 0 0 0 0 2.2718 -3.4465 1.3533 H 0 0 0 0 0 0 0.6936 -3.6729 0.6066 H 0 0 0 0 0 0 1.1246 -1.2436 0.9334 H 0 0 0 0 0 0 1.0078 -1.6216 -0.7672 H 0 0 0 0 0 0 3.5210 -1.6681 -0.9290 H 0 0 0 0 0 0 3.6378 -1.2905 0.7705 H 0 0 0 0 0 0 3.0506 0.9655 1.6290 H 0 0 0 0 0 0 2.9099 3.3775 1.0981 H 0 0 0 0 0 0 2.6251 2.4129 -3.1110 H 0 0 0 0 0 0 2.7696 0.0305 -2.5730 H 0 0 0 0 0 0 3.5450 4.5359 -3.1425 H 0 0 0 0 0 0 1.7775 4.6703 -3.0944 H 0 0 0 0 0 0 2.1386 6.5794 -0.5875 H 0 0 0 0 0 0 2.2918 9.0502 -1.7358 H 0 0 0 0 0 0 4.2693 6.9329 -0.1488 H 0 0 0 0 0 0 7.5333 6.5217 2.8533 H 0 0 0 0 0 0 7.6644 3.8021 2.4259 H 0 0 0 0 0 0 5.7384 3.3348 0.5120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC02096260 > -9.24002 > 0.000104502 > 1 > ZINC02096260-1998 $$$$ ZINC02096676 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 8.4560 5.1694 0.1999 C 0 0 0 0 0 0 7.9188 6.5648 0.5291 C 0 0 0 0 0 0 6.5329 6.6108 0.2361 O 0 0 0 0 0 0 5.8549 7.7560 0.4568 C 0 0 0 0 0 0 6.3524 8.7882 0.8955 O 0 0 0 0 0 0 4.5235 7.5977 0.1160 N 0 0 0 0 0 0 3.9922 6.4099 -0.3826 N 0 0 0 0 0 0 2.6310 6.1667 -0.4777 C 0 0 0 0 0 0 1.6849 7.0580 -0.1251 C 0 0 0 0 0 0 2.2846 4.8115 -0.9470 C 0 0 0 0 0 0 3.0027 4.2143 -2.0067 C 0 0 0 0 0 0 2.6689 2.9241 -2.4584 C 0 0 0 0 0 0 1.6065 2.2204 -1.8621 C 0 0 0 0 0 0 0.8620 2.8059 -0.8171 C 0 0 0 0 0 0 1.2150 4.0989 -0.3600 C 0 0 0 0 0 0 -0.1897 2.0353 -0.2511 N 0 0 0 0 0 0 -1.2445 2.4431 0.4747 C 0 0 0 0 0 0 -1.5404 3.6165 0.6908 O 0 0 0 0 0 0 -2.1491 1.3351 0.9355 C 0 0 0 0 0 0 -1.6260 0.0860 1.3483 C 0 0 0 0 0 0 -2.4902 -0.9355 1.7920 C 0 0 0 0 0 0 -3.8799 -0.7160 1.8367 C 0 0 0 0 0 0 -4.4065 0.5286 1.4439 C 0 0 0 0 0 0 -3.5439 1.5511 1.0009 C 0 0 0 0 0 0 -4.9338 -1.9685 2.3789 Cl 0 0 0 0 0 0 8.3142 4.9340 -0.8550 H 0 0 0 0 0 0 9.5223 5.1052 0.4168 H 0 0 0 0 0 0 7.9481 4.4055 0.7887 H 0 0 0 0 0 0 8.4458 7.3205 -0.0555 H 0 0 0 0 0 0 8.0816 6.7933 1.5835 H 0 0 0 0 0 0 3.8956 8.3792 0.2257 H 0 0 0 0 0 0 4.6564 5.6532 -0.4938 H 0 0 0 0 0 0 1.9221 8.0433 0.2447 H 0 0 0 0 0 0 0.6347 6.8137 -0.2039 H 0 0 0 0 0 0 3.8076 4.7506 -2.4886 H 0 0 0 0 0 0 3.2249 2.4771 -3.2697 H 0 0 0 0 0 0 1.3631 1.2327 -2.2259 H 0 0 0 0 0 0 0.6814 4.5568 0.4593 H 0 0 0 0 0 0 -0.1803 1.0501 -0.4552 H 0 0 0 0 0 0 -0.5610 -0.0958 1.3451 H 0 0 0 0 0 0 -2.0893 -1.8879 2.1072 H 0 0 0 0 0 0 -5.4722 0.6999 1.4871 H 0 0 0 0 0 0 -3.9542 2.5083 0.7089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02096676 > -8.83614 > 0.000105475 > 1 > ZINC02096676-1999 $$$$ ZINC02098522 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.1094 8.4676 0.1165 C 0 0 0 0 0 0 -0.8717 7.7351 -0.6025 O 0 0 0 0 0 0 -0.9587 6.3779 -0.3835 C 0 0 0 0 0 0 -1.9380 5.6754 -1.1112 C 0 0 0 0 0 0 -2.0989 4.2857 -0.9510 C 0 0 0 0 0 0 -1.2752 3.5643 -0.0601 C 0 0 0 0 0 0 -0.2969 4.2686 0.6762 C 0 0 0 0 0 0 -0.1360 5.6592 0.5178 C 0 0 0 0 0 0 -1.4469 2.1098 0.1185 C 0 0 0 0 0 0 -2.6648 1.5351 0.1335 C 0 0 0 0 0 0 -0.2600 1.4002 0.2138 N 0 0 0 0 0 0 -0.2023 0.0168 0.3288 N 0 0 0 0 0 0 0.9733 -0.6161 0.2631 C 0 0 0 0 0 0 2.0340 -0.0098 0.1045 O 0 0 0 0 0 0 0.9450 -2.1357 0.3952 C 0 0 0 0 0 0 2.3328 -2.7800 0.1978 C 0 0 0 0 0 0 2.2941 -4.3061 0.2381 C 0 0 0 0 0 0 1.2476 -4.8872 0.5174 O 0 0 0 0 0 0 3.4590 -4.9198 -0.0304 N 0 0 0 0 0 0 3.7542 -6.3113 -0.0776 C 0 0 0 0 0 0 5.1134 -6.6855 0.0042 C 0 0 0 0 0 0 5.4875 -8.0422 -0.0522 C 0 0 0 0 0 0 4.5044 -9.0386 -0.2000 C 0 0 0 0 0 0 3.1479 -8.6773 -0.2955 C 0 0 0 0 0 0 2.7725 -7.3209 -0.2383 C 0 0 0 0 0 0 1.9464 -9.8995 -0.4904 Cl 0 0 0 0 0 0 0.0537 9.5183 -0.1679 H 0 0 0 0 0 0 -0.0582 8.4082 1.1927 H 0 0 0 0 0 0 1.1165 8.1170 -0.1133 H 0 0 0 0 0 0 -2.5724 6.2113 -1.8017 H 0 0 0 0 0 0 -2.8536 3.7738 -1.5292 H 0 0 0 0 0 0 0.3316 3.7452 1.3818 H 0 0 0 0 0 0 0.6244 6.1511 1.1041 H 0 0 0 0 0 0 -3.5606 2.1325 0.0432 H 0 0 0 0 0 0 -2.8050 0.4709 0.2383 H 0 0 0 0 0 0 0.6340 1.8566 0.0581 H 0 0 0 0 0 0 -1.0833 -0.4553 0.4639 H 0 0 0 0 0 0 0.5522 -2.3923 1.3799 H 0 0 0 0 0 0 0.2435 -2.5323 -0.3402 H 0 0 0 0 0 0 2.7494 -2.4699 -0.7618 H 0 0 0 0 0 0 3.0166 -2.4273 0.9711 H 0 0 0 0 0 0 4.2422 -4.3024 -0.1732 H 0 0 0 0 0 0 5.8834 -5.9360 0.1186 H 0 0 0 0 0 0 6.5292 -8.3199 0.0177 H 0 0 0 0 0 0 4.7875 -10.0802 -0.2444 H 0 0 0 0 0 0 1.7238 -7.0817 -0.3282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC02098522 > -22.9055 > 0.00015363 > 1 > ZINC02098522-2000 $$$$ ZINC02100625 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0576 -3.0249 2.3342 C 0 0 0 0 0 0 0.4052 -2.4922 0.9671 C 0 0 1 0 0 0 -0.3366 -2.7719 0.2159 H 0 0 0 0 0 0 0.5396 -0.9682 0.9169 C 0 0 0 0 0 0 1.6527 -0.4428 1.0037 O 0 0 0 0 0 0 -0.5845 -0.2555 0.7891 N 0 0 0 0 0 0 -0.5377 1.1331 0.7279 N 0 0 0 0 0 0 -1.4508 1.8864 0.0073 C 0 0 0 0 0 0 -2.5587 1.3652 -0.5566 C 0 0 0 0 0 0 -1.1457 3.3381 -0.0570 C 0 0 0 0 0 0 -2.2095 4.2623 0.0472 C 0 0 0 0 0 0 -1.9841 5.6485 -0.0169 C 0 0 0 0 0 0 -0.6738 6.1467 -0.1922 C 0 0 0 0 0 0 0.3896 5.2315 -0.2997 C 0 0 0 0 0 0 0.1775 3.8302 -0.2366 C 0 0 0 0 0 0 1.2080 2.9153 -0.3468 O 0 0 0 0 0 0 2.5334 3.3897 -0.5345 C 0 0 0 0 0 0 -0.3555 7.4853 -0.2664 O 0 0 0 0 0 0 -1.4087 8.4321 -0.1614 C 0 0 0 0 0 0 1.6814 -3.0820 0.5892 N 0 0 0 0 0 0 1.8546 -4.2661 -0.0022 C 0 0 0 0 0 0 0.9233 -5.0238 -0.2651 O 0 0 0 0 0 0 3.2640 -4.5899 -0.4105 C 0 0 0 0 0 0 4.3704 -4.1261 0.3414 C 0 0 0 0 0 0 5.6843 -4.4540 -0.0497 C 0 0 0 0 0 0 5.9042 -5.2538 -1.1867 C 0 0 0 0 0 0 4.8098 -5.7311 -1.9313 C 0 0 0 0 0 0 3.4956 -5.4041 -1.5416 C 0 0 0 0 0 0 7.6787 -5.6943 -1.7114 Br 0 0 0 0 0 0 -1.0148 -2.5912 2.6249 H 0 0 0 0 0 0 -0.1835 -4.1080 2.3127 H 0 0 0 0 0 0 0.6641 -2.7874 3.1167 H 0 0 0 0 0 0 -1.5013 -0.6703 0.7277 H 0 0 0 0 0 0 0.3977 1.5319 0.8103 H 0 0 0 0 0 0 -3.2516 1.9879 -1.1035 H 0 0 0 0 0 0 -2.8016 0.3161 -0.4973 H 0 0 0 0 0 0 -3.2191 3.9091 0.1937 H 0 0 0 0 0 0 -2.8342 6.3068 0.0736 H 0 0 0 0 0 0 1.3766 5.6445 -0.4345 H 0 0 0 0 0 0 2.8601 4.0053 0.3046 H 0 0 0 0 0 0 3.2111 2.5385 -0.6004 H 0 0 0 0 0 0 2.6269 3.9575 -1.4611 H 0 0 0 0 0 0 -2.1357 8.3106 -0.9656 H 0 0 0 0 0 0 -1.9171 8.3579 0.8009 H 0 0 0 0 0 0 -0.9969 9.4382 -0.2393 H 0 0 0 0 0 0 2.4732 -2.4587 0.6749 H 0 0 0 0 0 0 4.2233 -3.5247 1.2269 H 0 0 0 0 0 0 6.5271 -4.0973 0.5241 H 0 0 0 0 0 0 4.9801 -6.3508 -2.7994 H 0 0 0 0 0 0 2.6585 -5.7800 -2.1138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02100625 > 2_S_20_4_1_3 > -9.36385 > 7.18535e-05 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC02100625-2001 $$$$ ZINC02104300 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.9808 1.6831 -1.2324 C 0 0 0 0 0 0 -0.1721 1.1820 -0.0301 C 0 0 0 0 0 0 -0.8292 1.5382 1.3113 C 0 0 0 0 0 0 -0.0199 1.0368 2.5153 C 0 0 0 0 0 0 -0.8256 1.4767 4.0836 S 0 0 0 0 0 0 0.3116 0.8363 5.2993 C 0 0 0 0 0 0 0.0107 1.1266 6.5637 N 0 0 0 0 0 0 0.8889 0.6534 7.4694 C 0 0 0 0 0 0 1.9923 -0.1418 7.0833 C 0 0 0 0 0 0 2.2053 -0.3940 5.7666 N 0 0 0 0 0 0 1.3543 0.1122 4.8596 N 0 0 0 0 0 0 2.9019 -0.7517 8.0731 C 0 0 0 0 0 0 3.3740 -2.0737 7.9011 C 0 0 0 0 0 0 4.1967 -2.6818 8.8686 C 0 0 0 0 0 0 4.5594 -1.9719 10.0271 C 0 0 0 0 0 0 4.1061 -0.6531 10.2097 C 0 0 0 0 0 0 3.2844 -0.0436 9.2407 C 0 0 0 0 0 0 2.9180 1.2360 9.4244 N 0 0 0 0 0 0 1.5171 1.6129 9.5453 C 0 0 1 0 0 0 0.5860 0.8894 8.7871 O 0 0 0 0 0 0 1.0304 1.5883 10.9697 C 0 0 0 0 0 0 1.0000 0.5179 11.8808 C 0 0 0 0 0 0 0.4836 0.7553 13.1736 C 0 0 0 0 0 0 0.0095 2.0401 13.5359 C 0 0 0 0 0 0 0.0460 3.1102 12.6134 C 0 0 0 0 0 0 0.5652 2.8471 11.3344 C 0 0 0 0 0 0 0.7263 3.7300 10.2662 N 0 0 0 0 0 0 1.3119 3.1225 9.2304 C 0 0 0 0 0 0 1.7535 3.6599 8.2171 O 0 0 0 0 0 0 0.4317 -0.5303 14.3210 Cl 0 0 0 0 0 0 -1.9806 1.2478 -1.2456 H 0 0 0 0 0 0 -1.0883 2.7682 -1.2121 H 0 0 0 0 0 0 -0.4912 1.4164 -2.1694 H 0 0 0 0 0 0 -0.0518 0.1002 -0.1037 H 0 0 0 0 0 0 0.8321 1.6064 -0.0706 H 0 0 0 0 0 0 -0.9493 2.6201 1.3833 H 0 0 0 0 0 0 -1.8334 1.1139 1.3502 H 0 0 0 0 0 0 0.0927 -0.0471 2.4674 H 0 0 0 0 0 0 0.9822 1.4675 2.5017 H 0 0 0 0 0 0 3.0924 -2.6344 7.0210 H 0 0 0 0 0 0 4.5452 -3.6945 8.7225 H 0 0 0 0 0 0 5.1899 -2.4350 10.7725 H 0 0 0 0 0 0 4.3982 -0.1074 11.0959 H 0 0 0 0 0 0 3.3624 1.8514 8.7514 H 0 0 0 0 0 0 1.3616 -0.4586 11.5948 H 0 0 0 0 0 0 -0.3819 2.2011 14.5297 H 0 0 0 0 0 0 -0.3111 4.0917 12.8892 H 0 0 0 0 0 0 0.5218 4.7147 10.3097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 M END > ZINC02104300 > 19_R_20_18_28_21 > 24.8204 > 7.39294e-05 > 1 > 19_R_20_18_28_21 > 19_R_20_18_28_21 > ZINC02104300-2002 $$$$ ZINC02109323 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6548 10.1646 2.8004 C 0 0 0 0 0 0 2.9537 8.6715 2.7918 C 0 0 0 0 0 0 4.0524 8.1848 3.4135 C 0 0 0 0 0 0 4.4150 6.7700 3.4481 C 0 0 0 0 0 0 3.7617 5.8595 2.9335 O 0 0 0 0 0 0 5.5771 6.5841 4.0978 N 0 0 0 0 0 0 6.2706 5.3706 4.3568 C 0 0 0 0 0 0 5.6359 4.1053 4.4142 C 0 0 0 0 0 0 6.3849 2.9467 4.6976 C 0 0 0 0 0 0 7.7684 3.0398 4.9348 C 0 0 0 0 0 0 8.4034 4.2946 4.8931 C 0 0 0 0 0 0 7.6569 5.4552 4.6104 C 0 0 0 0 0 0 8.6835 1.6204 5.2824 Cl 0 0 0 0 0 0 2.0295 7.8695 2.1341 N 0 0 0 0 0 0 1.2755 8.3961 1.0964 N 0 0 2 0 0 0 1.6953 7.8257 -0.4696 S 0 0 0 0 0 0 3.1476 8.0055 -0.6132 O 0 0 0 0 0 0 0.7620 8.4568 -1.4128 O 0 0 0 0 0 0 1.3358 6.0743 -0.3689 C 0 0 0 0 0 0 2.3525 5.1721 0.0007 C 0 0 0 0 0 0 2.0639 3.7966 0.0965 C 0 0 0 0 0 0 0.7628 3.3274 -0.1838 C 0 0 0 0 0 0 0.4692 1.9515 -0.0898 C 0 0 0 0 0 0 -0.8300 1.4852 -0.3707 C 0 0 0 0 0 0 -1.8401 2.3920 -0.7463 C 0 0 0 0 0 0 -1.5542 3.7679 -0.8416 C 0 0 0 0 0 0 -0.2555 4.2407 -0.5614 C 0 0 0 0 0 0 0.0352 5.6173 -0.6530 C 0 0 0 0 0 0 1.5844 10.3732 2.7829 H 0 0 0 0 0 0 3.0481 10.6298 3.7049 H 0 0 0 0 0 0 3.1234 10.6492 1.9429 H 0 0 0 0 0 0 4.6979 8.8973 3.9058 H 0 0 0 0 0 0 6.0480 7.4254 4.3870 H 0 0 0 0 0 0 4.5735 3.9994 4.2521 H 0 0 0 0 0 0 5.8962 1.9844 4.7366 H 0 0 0 0 0 0 9.4652 4.3641 5.0787 H 0 0 0 0 0 0 8.1649 6.4080 4.5819 H 0 0 0 0 0 0 2.2733 6.8777 2.1368 H 0 0 0 0 0 0 1.3142 9.4136 1.0883 H 0 0 0 0 0 0 3.3455 5.5400 0.2172 H 0 0 0 0 0 0 2.8446 3.1088 0.3877 H 0 0 0 0 0 0 1.2374 1.2480 0.1972 H 0 0 0 0 0 0 -1.0515 0.4302 -0.2981 H 0 0 0 0 0 0 -2.8358 2.0320 -0.9617 H 0 0 0 0 0 0 -2.3358 4.4558 -1.1304 H 0 0 0 0 0 0 -0.7256 6.3302 -0.9361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC02109323 > 10.6068 > 0.000103925 > 1 > 15_R_16_14_39 > 15_R_16_14_39 > ZINC02109323-2003 $$$$ ZINC02112450 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.4208 4.0778 0.1818 C 0 0 0 0 0 0 -4.0624 3.9596 1.6667 C 0 0 0 0 0 0 -3.0956 2.8866 1.8817 N 0 0 0 0 0 0 -2.6127 2.5238 3.0975 C 0 0 0 0 0 0 -2.9774 3.2235 4.5560 S 0 0 0 0 0 0 -1.7556 1.4837 3.0181 N 0 0 0 0 0 0 -1.4687 0.6992 1.8842 N 0 0 0 0 0 0 -0.2835 0.0925 1.7760 C 0 0 0 0 0 0 0.6213 0.2535 2.5927 O 0 0 0 0 0 0 -0.1473 -0.8002 0.5759 C 0 0 0 0 0 0 -1.2017 -1.6888 0.2800 C 0 0 0 0 0 0 -1.0959 -2.5670 -0.8102 C 0 0 0 0 0 0 -0.0155 -2.5583 -1.6135 N 0 0 0 0 0 0 1.0067 -1.7210 -1.3581 C 0 0 0 0 0 0 0.9984 -0.8104 -0.2666 C 0 0 0 0 0 0 2.1114 0.0494 -0.0735 C 0 0 0 0 0 0 3.2156 0.0036 -0.9440 C 0 0 0 0 0 0 3.2230 -0.8983 -2.0200 C 0 0 0 0 0 0 2.1212 -1.7487 -2.2180 C 0 0 0 0 0 0 -2.1538 -3.5453 -1.1570 C 0 0 0 0 0 0 -2.4939 -3.7498 -2.5154 C 0 0 0 0 0 0 -3.4964 -4.6632 -2.8929 C 0 0 0 0 0 0 -4.1843 -5.3922 -1.9081 C 0 0 0 0 0 0 -3.8608 -5.2077 -0.5522 C 0 0 0 0 0 0 -2.8479 -4.2998 -0.1724 C 0 0 0 0 0 0 -2.5597 -4.1415 1.1618 O 0 0 0 0 0 0 -1.9147 -5.2460 1.7859 C 0 0 0 0 0 0 -0.4306 -5.2780 1.3892 C 0 0 0 0 0 0 -2.0910 -5.0685 3.2968 C 0 0 0 0 0 0 -5.1426 4.8803 0.0258 H 0 0 0 0 0 0 -3.5427 4.3051 -0.4237 H 0 0 0 0 0 0 -4.8676 3.1574 -0.1954 H 0 0 0 0 0 0 -4.9631 3.7646 2.2517 H 0 0 0 0 0 0 -3.6461 4.9028 2.0255 H 0 0 0 0 0 0 -2.7034 2.4469 1.0662 H 0 0 0 0 0 0 -1.2225 1.1699 3.8220 H 0 0 0 0 0 0 -2.2691 0.5112 1.3016 H 0 0 0 0 0 0 -2.0785 -1.7474 0.9092 H 0 0 0 0 0 0 2.1488 0.7555 0.7425 H 0 0 0 0 0 0 4.0603 0.6604 -0.7822 H 0 0 0 0 0 0 4.0697 -0.9392 -2.6905 H 0 0 0 0 0 0 2.1192 -2.4447 -3.0423 H 0 0 0 0 0 0 -1.9699 -3.1935 -3.2793 H 0 0 0 0 0 0 -3.7361 -4.8017 -3.9375 H 0 0 0 0 0 0 -4.9579 -6.0915 -2.1909 H 0 0 0 0 0 0 -4.3950 -5.7648 0.2034 H 0 0 0 0 0 0 -2.3854 -6.1864 1.4944 H 0 0 0 0 0 0 -0.3080 -5.4349 0.3172 H 0 0 0 0 0 0 0.0664 -4.3414 1.6440 H 0 0 0 0 0 0 0.0954 -6.0855 1.8984 H 0 0 0 0 0 0 -3.1476 -5.0453 3.5644 H 0 0 0 0 0 0 -1.6273 -5.8874 3.8471 H 0 0 0 0 0 0 -1.6407 -4.1365 3.6396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02112450 > -38.9783 > 0.000100785 > 1 > ZINC02112450-2004 $$$$ ZINC02112465 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.7678 3.1357 -0.2563 C 0 0 0 0 0 0 -4.7085 4.2321 -0.1031 C 0 0 0 0 0 0 -3.3797 3.6482 0.0584 N 0 0 0 0 0 0 -2.2370 4.3695 0.1876 C 0 0 0 0 0 0 -2.1093 6.0221 0.2241 S 0 0 0 0 0 0 -1.1451 3.5823 0.2932 N 0 0 0 0 0 0 -1.0795 2.1858 0.1204 N 0 0 0 0 0 0 -0.0953 1.4917 0.6987 C 0 0 0 0 0 0 0.7291 2.0092 1.4494 O 0 0 0 0 0 0 -0.0602 0.0363 0.3298 C 0 0 0 0 0 0 -1.2623 -0.7012 0.3940 C 0 0 0 0 0 0 -1.2576 -2.0686 0.0754 C 0 0 0 0 0 0 -0.1342 -2.6995 -0.3061 N 0 0 0 0 0 0 1.0274 -2.0239 -0.3748 C 0 0 0 0 0 0 1.1271 -0.6398 -0.0660 C 0 0 0 0 0 0 2.3872 0.0049 -0.1758 C 0 0 0 0 0 0 3.5289 -0.7110 -0.5801 C 0 0 0 0 0 0 3.4284 -2.0783 -0.8825 C 0 0 0 0 0 0 2.1822 -2.7204 -0.7789 C 0 0 0 0 0 0 -2.4818 -2.8942 0.1348 C 0 0 0 0 0 0 -3.7410 -2.3533 -0.2089 C 0 0 0 0 0 0 -4.9074 -3.1383 -0.1390 C 0 0 0 0 0 0 -4.8322 -4.4796 0.2789 C 0 0 0 0 0 0 -3.5828 -5.0465 0.6282 C 0 0 0 0 0 0 -2.4273 -4.2443 0.5500 C 0 0 0 0 0 0 -3.4117 -6.3474 1.0481 O 0 0 0 0 0 0 -4.5555 -7.1856 1.1206 C 0 0 0 0 0 0 -5.8021 2.4884 0.6206 H 0 0 0 0 0 0 -6.7581 3.5766 -0.3763 H 0 0 0 0 0 0 -5.5771 2.5160 -1.1330 H 0 0 0 0 0 0 -4.9404 4.8558 0.7623 H 0 0 0 0 0 0 -4.7189 4.8839 -0.9786 H 0 0 0 0 0 0 -3.3225 2.6503 0.1653 H 0 0 0 0 0 0 -0.2307 3.9654 0.5091 H 0 0 0 0 0 0 -1.6693 1.8374 -0.6185 H 0 0 0 0 0 0 -2.1764 -0.2408 0.7383 H 0 0 0 0 0 0 2.5115 1.0528 0.0519 H 0 0 0 0 0 0 4.4850 -0.2095 -0.6540 H 0 0 0 0 0 0 4.3026 -2.6337 -1.1917 H 0 0 0 0 0 0 2.0960 -3.7708 -1.0103 H 0 0 0 0 0 0 -3.8150 -1.3300 -0.5436 H 0 0 0 0 0 0 -5.8629 -2.7130 -0.4095 H 0 0 0 0 0 0 -5.7456 -5.0529 0.3210 H 0 0 0 0 0 0 -1.4729 -4.6752 0.8164 H 0 0 0 0 0 0 -5.2859 -6.8024 1.8344 H 0 0 0 0 0 0 -5.0282 -7.3004 0.1442 H 0 0 0 0 0 0 -4.2536 -8.1768 1.4587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02112465 > -49.9139 > 7.54154e-05 > 1 > ZINC02112465-2005 $$$$ ZINC02112839 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2597 -4.4752 0.1942 C 0 0 0 0 0 0 0.2135 -4.0612 0.1180 C 0 0 0 0 0 0 0.3371 -2.6127 -0.0205 N 0 0 0 0 0 0 1.5188 -1.9477 -0.0841 C 0 0 0 0 0 0 3.0345 -2.6190 -0.0544 S 0 0 0 0 0 0 1.3487 -0.6119 -0.1826 N 0 0 0 0 0 0 0.1432 0.1065 -0.0600 N 0 0 0 0 0 0 0.0266 1.3083 -0.6316 C 0 0 0 0 0 0 0.9079 1.7967 -1.3356 O 0 0 0 0 0 0 -1.2547 2.0258 -0.3166 C 0 0 0 0 0 0 -2.4696 1.3191 -0.4492 C 0 0 0 0 0 0 -3.6854 1.9689 -0.1823 C 0 0 0 0 0 0 -3.7264 3.2532 0.2114 N 0 0 0 0 0 0 -2.5850 3.9532 0.3458 C 0 0 0 0 0 0 -1.3058 3.3870 0.0933 C 0 0 0 0 0 0 -0.1471 4.1880 0.2701 C 0 0 0 0 0 0 -0.2551 5.5278 0.6856 C 0 0 0 0 0 0 -1.5198 6.0855 0.9325 C 0 0 0 0 0 0 -2.6699 5.2953 0.7623 C 0 0 0 0 0 0 -4.9906 1.2851 -0.3147 C 0 0 0 0 0 0 -5.1275 -0.0900 -0.0179 C 0 0 0 0 0 0 -6.3662 -0.7483 -0.1546 C 0 0 0 0 0 0 -7.5086 -0.0391 -0.5975 C 0 0 0 0 0 0 -7.3781 1.3304 -0.8934 C 0 0 0 0 0 0 -6.1380 1.9831 -0.7535 C 0 0 0 0 0 0 -8.7566 -0.5982 -0.7614 O 0 0 0 0 0 0 -8.9204 -1.9753 -0.4571 C 0 0 0 0 0 0 -1.7575 -4.0236 1.0528 H 0 0 0 0 0 0 -1.8021 -4.1879 -0.7072 H 0 0 0 0 0 0 -1.3467 -5.5574 0.2972 H 0 0 0 0 0 0 0.6948 -4.5511 -0.7306 H 0 0 0 0 0 0 0.7389 -4.3900 1.0167 H 0 0 0 0 0 0 -0.5081 -2.0874 -0.1627 H 0 0 0 0 0 0 2.1292 0.0136 -0.3533 H 0 0 0 0 0 0 -0.4777 -0.2552 0.6464 H 0 0 0 0 0 0 -2.4800 0.3004 -0.8070 H 0 0 0 0 0 0 0.8444 3.8022 0.0867 H 0 0 0 0 0 0 0.6353 6.1298 0.8110 H 0 0 0 0 0 0 -1.6087 7.1147 1.2503 H 0 0 0 0 0 0 -3.6453 5.7161 0.9513 H 0 0 0 0 0 0 -4.2755 -0.6505 0.3338 H 0 0 0 0 0 0 -6.4151 -1.7981 0.0898 H 0 0 0 0 0 0 -8.2402 1.8872 -1.2306 H 0 0 0 0 0 0 -6.0636 3.0356 -0.9866 H 0 0 0 0 0 0 -8.2938 -2.6014 -1.0936 H 0 0 0 0 0 0 -8.6945 -2.1818 0.5899 H 0 0 0 0 0 0 -9.9574 -2.2613 -0.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02112839 > -47.3754 > 9.83511e-05 > 1 > ZINC02112839-2006 $$$$ ZINC02112954 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.5348 0.7149 -0.1838 C 0 0 0 0 0 0 -0.8833 1.3466 1.1197 C 0 0 0 0 0 0 -0.1478 1.7656 2.1928 C 0 0 0 0 0 0 -1.0804 2.2853 3.1334 C 0 0 0 0 0 0 -2.3200 2.1486 2.5722 C 0 0 0 0 0 0 -2.2082 1.5757 1.3371 O 0 0 0 0 0 0 -3.6626 2.4909 3.0371 C 0 0 0 0 0 0 -4.8039 2.2209 2.2686 C 0 0 0 0 0 0 -6.0766 2.5704 2.7670 C 0 0 0 0 0 0 -6.1524 3.1885 4.0467 C 0 0 0 0 0 0 -7.3771 3.5906 4.6416 C 0 0 0 0 0 0 -7.3954 4.2053 5.9068 C 0 0 0 0 0 0 -6.1923 4.4300 6.5946 C 0 0 0 0 0 0 -4.9761 4.0385 6.0084 C 0 0 0 0 0 0 -4.9340 3.4204 4.7441 C 0 0 0 0 0 0 -3.7320 3.0827 4.2411 N 0 0 0 0 0 0 -7.2794 2.2587 1.9226 C 0 0 0 0 0 0 -8.3020 1.7494 2.3763 O 0 0 0 0 0 0 -7.1530 2.6039 0.6383 N 0 0 0 0 0 0 -8.2231 2.4093 -0.2566 N 0 0 0 0 0 0 -8.1429 2.1547 -1.5804 C 0 0 0 0 0 0 -9.5032 2.0946 -2.5266 S 0 0 0 0 0 0 -6.8630 1.9631 -1.9894 N 0 0 0 0 0 0 -6.4697 1.6689 -3.3620 C 0 0 0 0 0 0 -4.9617 1.6549 -3.4793 C 0 0 0 0 0 0 -4.2430 0.5747 -3.8188 C 0 0 0 0 0 0 -1.0199 -0.2561 -0.2839 H 0 0 0 0 0 0 0.5415 0.5649 -0.2693 H 0 0 0 0 0 0 -0.8558 1.3421 -1.0154 H 0 0 0 0 0 0 0.9265 1.7054 2.2917 H 0 0 0 0 0 0 -0.8857 2.7101 4.1073 H 0 0 0 0 0 0 -4.6888 1.7151 1.3209 H 0 0 0 0 0 0 -8.3259 3.4335 4.1511 H 0 0 0 0 0 0 -8.3364 4.5012 6.3517 H 0 0 0 0 0 0 -6.2011 4.9003 7.5678 H 0 0 0 0 0 0 -4.0477 4.2094 6.5307 H 0 0 0 0 0 0 -6.3900 3.1392 0.2551 H 0 0 0 0 0 0 -9.1150 2.4554 0.2241 H 0 0 0 0 0 0 -6.1437 1.9094 -1.2888 H 0 0 0 0 0 0 -6.8818 0.7043 -3.6642 H 0 0 0 0 0 0 -6.8707 2.4231 -4.0416 H 0 0 0 0 0 0 -4.4531 2.5880 -3.2802 H 0 0 0 0 0 0 -3.1662 0.6216 -3.8935 H 0 0 0 0 0 0 -4.7187 -0.3728 -4.0289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02112954 > -57.065 > 0.000107468 > 1 > ZINC02112954-2007 $$$$ ZINC02113153 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.7596 3.0911 -0.2778 C 0 0 0 0 0 0 -4.7074 4.1911 -0.1030 C 0 0 0 0 0 0 -3.3777 3.6121 0.0683 N 0 0 0 0 0 0 -2.2400 4.3377 0.2166 C 0 0 0 0 0 0 -2.1207 5.9905 0.2693 S 0 0 0 0 0 0 -1.1454 3.5551 0.3274 N 0 0 0 0 0 0 -1.0703 2.1606 0.1421 N 0 0 0 0 0 0 -0.0856 1.4675 0.7206 C 0 0 0 0 0 0 0.7301 1.9830 1.4820 O 0 0 0 0 0 0 -0.0380 0.0157 0.3388 C 0 0 0 0 0 0 -1.2349 -0.7311 0.3900 C 0 0 0 0 0 0 -1.2178 -2.0956 0.0595 C 0 0 0 0 0 0 -0.0877 -2.7153 -0.3200 N 0 0 0 0 0 0 1.0692 -2.0301 -0.3771 C 0 0 0 0 0 0 1.1566 -0.6481 -0.0562 C 0 0 0 0 0 0 2.4123 0.0071 -0.1536 C 0 0 0 0 0 0 3.5615 -0.6966 -0.5576 C 0 0 0 0 0 0 3.4732 -2.0621 -0.8721 C 0 0 0 0 0 0 2.2314 -2.7145 -0.7807 C 0 0 0 0 0 0 -2.4352 -2.9325 0.1049 C 0 0 0 0 0 0 -3.7058 -2.3877 -0.2338 C 0 0 0 0 0 0 -4.8836 -3.1689 -0.1843 C 0 0 0 0 0 0 -4.7613 -4.5079 0.2129 C 0 0 0 0 0 0 -3.5394 -5.0522 0.5429 C 0 0 0 0 0 0 -2.3598 -4.2937 0.4991 C 0 0 0 0 0 0 -3.7009 -6.3546 0.8883 O 0 0 0 0 0 0 -5.0746 -6.6185 0.7604 C 0 0 0 0 0 0 -5.7298 -5.4494 0.3386 O 0 0 0 0 0 0 -6.7506 3.5283 -0.4051 H 0 0 0 0 0 0 -5.5562 2.4800 -1.1577 H 0 0 0 0 0 0 -5.8007 2.4359 0.5929 H 0 0 0 0 0 0 -4.9521 4.8060 0.7651 H 0 0 0 0 0 0 -4.7112 4.8506 -0.9729 H 0 0 0 0 0 0 -3.3171 2.6136 0.1669 H 0 0 0 0 0 0 -0.2353 3.9410 0.5563 H 0 0 0 0 0 0 -1.6525 1.8161 -0.6046 H 0 0 0 0 0 0 -2.1537 -0.2795 0.7334 H 0 0 0 0 0 0 2.5274 1.0540 0.0835 H 0 0 0 0 0 0 4.5142 -0.1873 -0.6222 H 0 0 0 0 0 0 4.3533 -2.6080 -1.1813 H 0 0 0 0 0 0 2.1549 -3.7635 -1.0217 H 0 0 0 0 0 0 -3.7797 -1.3588 -0.5502 H 0 0 0 0 0 0 -5.8466 -2.7561 -0.4457 H 0 0 0 0 0 0 -1.4121 -4.7406 0.7618 H 0 0 0 0 0 0 -5.2275 -7.4097 0.0252 H 0 0 0 0 0 0 -5.4769 -6.9379 1.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02113153 > -41.2322 > 0.000113957 > 1 > ZINC02113153-2008 $$$$ ZINC02117352 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.7984 -4.6243 -0.0736 C 0 0 0 0 0 0 3.2032 -4.5426 -0.1126 C 0 0 0 0 0 0 3.8338 -3.2845 -0.1227 C 0 0 0 0 0 0 3.0567 -2.1103 -0.0923 C 0 0 0 0 0 0 1.6338 -2.1735 -0.0528 C 0 0 0 0 0 0 1.0230 -3.4483 -0.0447 C 0 0 0 0 0 0 1.1605 -0.8140 -0.0334 C 0 0 0 0 0 0 -0.0959 -0.1822 -0.0039 C 0 0 0 0 0 0 -0.1715 1.2230 0.0026 C 0 0 0 0 0 0 0.9349 2.0068 -0.0138 N 0 0 0 0 0 0 2.1526 1.4291 -0.0312 C 0 0 0 0 0 0 2.3052 0.0261 -0.0496 C 0 0 0 0 0 0 3.4451 -0.7748 -0.0975 N 0 0 0 0 0 0 4.3960 -0.4381 -0.1433 H 0 0 0 0 0 0 3.2952 2.3608 -0.0252 C 0 0 0 0 0 0 3.3279 3.4717 -0.8990 C 0 0 0 0 0 0 4.4212 4.3606 -0.8995 C 0 0 0 0 0 0 5.4987 4.1470 -0.0195 C 0 0 0 0 0 0 5.4762 3.0491 0.8596 C 0 0 0 0 0 0 4.3813 2.1654 0.8564 C 0 0 0 0 0 0 6.9281 2.7531 2.0514 Br 0 0 0 0 0 0 -1.5137 1.9099 0.0302 C 0 0 0 0 0 0 -2.5768 1.2889 0.0221 O 0 0 0 0 0 0 -1.4440 3.2436 0.0671 N 0 0 0 0 0 0 -2.5826 4.1481 0.1023 C 0 0 0 0 0 0 -2.1251 5.6136 0.0613 C 0 0 0 0 0 0 -3.3020 6.5973 0.0969 C 0 0 0 0 0 0 -2.8019 7.9170 0.0512 O 0 0 0 0 0 0 1.3133 -5.5897 -0.0664 H 0 0 0 0 0 0 3.7967 -5.4451 -0.1352 H 0 0 0 0 0 0 4.9118 -3.2249 -0.1534 H 0 0 0 0 0 0 -0.0544 -3.5149 -0.0158 H 0 0 0 0 0 0 -1.0012 -0.7727 0.0100 H 0 0 0 0 0 0 2.5007 3.6381 -1.5751 H 0 0 0 0 0 0 4.4318 5.2053 -1.5733 H 0 0 0 0 0 0 6.3403 4.8243 -0.0140 H 0 0 0 0 0 0 4.3695 1.3362 1.5484 H 0 0 0 0 0 0 -0.4938 3.5944 0.0735 H 0 0 0 0 0 0 -3.2370 3.9331 -0.7446 H 0 0 0 0 0 0 -3.1610 3.9563 1.0078 H 0 0 0 0 0 0 -1.4631 5.8148 0.9051 H 0 0 0 0 0 0 -1.5380 5.7885 -0.8417 H 0 0 0 0 0 0 -3.9679 6.4320 -0.7515 H 0 0 0 0 0 0 -3.8888 6.4626 1.0069 H 0 0 0 0 0 0 -3.5261 8.5258 0.0778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02117352 > -16.8451 > 5.46188e-05 > 1 > ZINC02117352-2009 $$$$ ZINC02123450 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.2599 -6.0998 7.7947 C 0 0 0 0 0 0 6.8278 -5.6158 6.4224 C 0 0 0 0 0 0 5.5521 -5.0375 6.2632 C 0 0 0 0 0 0 5.1261 -4.5786 5.0031 C 0 0 0 0 0 0 5.9785 -4.6858 3.8799 C 0 0 0 0 0 0 7.2500 -5.2760 4.0405 C 0 0 0 0 0 0 7.6824 -5.7375 5.3019 C 0 0 0 0 0 0 9.0618 -6.3579 5.4366 C 0 0 0 0 0 0 5.6152 -4.2672 2.5706 N 0 0 0 0 0 0 4.6603 -3.4038 2.1867 C 0 0 0 0 0 0 3.9219 -2.7883 2.9559 O 0 0 0 0 0 0 4.5343 -3.1939 0.6742 C 0 0 0 0 0 0 3.5951 -2.1040 0.3708 N 0 0 0 0 0 0 3.9955 -0.8272 0.2071 C 0 0 0 0 0 0 5.1714 -0.4774 0.3260 O 0 0 0 0 0 0 2.8883 0.0650 -0.1491 C 0 0 0 0 0 0 3.0436 1.4010 -0.2757 C 0 0 0 0 0 0 2.0404 2.4125 -0.6666 C 0 0 0 0 0 0 1.0090 2.1297 -1.5914 C 0 0 0 0 0 0 0.0536 3.1074 -1.9257 C 0 0 0 0 0 0 0.1150 4.3826 -1.3368 C 0 0 0 0 0 0 1.1357 4.6799 -0.4156 C 0 0 0 0 0 0 2.0934 3.7010 -0.0813 C 0 0 0 0 0 0 3.0723 4.0059 0.8197 O 0 0 0 0 0 0 -1.1907 2.7419 -3.0618 Cl 0 0 0 0 0 0 1.4157 -0.8946 -0.3097 S 0 0 0 0 0 0 2.3121 -2.3223 0.0855 C 0 0 0 0 0 0 1.7807 -3.4323 0.0699 O 0 0 0 0 0 0 7.4716 -7.1689 7.7737 H 0 0 0 0 0 0 8.1571 -5.5731 8.1202 H 0 0 0 0 0 0 6.4832 -5.9278 8.5402 H 0 0 0 0 0 0 4.8855 -4.9419 7.1077 H 0 0 0 0 0 0 4.1366 -4.1545 4.9221 H 0 0 0 0 0 0 7.9084 -5.3712 3.1897 H 0 0 0 0 0 0 8.9850 -7.3846 5.7948 H 0 0 0 0 0 0 9.5880 -6.3756 4.4820 H 0 0 0 0 0 0 9.6683 -5.7886 6.1413 H 0 0 0 0 0 0 6.1862 -4.6335 1.8274 H 0 0 0 0 0 0 4.2095 -4.1302 0.2172 H 0 0 0 0 0 0 5.5199 -2.9821 0.2565 H 0 0 0 0 0 0 4.0359 1.8017 -0.1121 H 0 0 0 0 0 0 0.9482 1.1682 -2.0758 H 0 0 0 0 0 0 -0.6199 5.1309 -1.5949 H 0 0 0 0 0 0 1.1726 5.6631 0.0295 H 0 0 0 0 0 0 3.0128 4.8764 1.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02123450 > -38.1855 > 7.97744e-05 > 1 > ZINC02123450-2010 $$$$ ZINC02130688 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2877 8.0613 0.1510 C 0 0 0 0 0 0 1.0336 6.8548 0.0923 O 0 0 0 0 0 0 0.3454 5.6626 0.0735 C 0 0 0 0 0 0 -1.0681 5.5585 0.0969 C 0 0 0 0 0 0 -1.6859 4.2941 0.0766 C 0 0 0 0 0 0 -0.8897 3.1382 0.0315 C 0 0 0 0 0 0 0.5324 3.2014 0.0036 C 0 0 0 0 0 0 1.1215 4.4861 0.0278 C 0 0 0 0 0 0 1.0398 1.8554 -0.0423 C 0 0 0 0 0 0 -0.0512 1.0246 -0.0350 C 0 0 0 0 0 0 -1.2020 1.7950 0.0066 N 0 0 0 0 0 0 -2.1327 1.4061 0.0200 H 0 0 0 0 0 0 2.4745 1.4339 -0.0818 C 0 0 0 0 0 0 3.1023 1.4235 1.3257 C 0 0 0 0 0 0 4.5312 1.0107 1.2990 N 0 0 0 0 0 0 4.7652 -0.3339 1.4147 C 0 0 0 0 0 0 3.8747 -1.1850 1.5023 O 0 0 0 0 0 0 6.1974 -0.7832 1.4314 C 0 0 0 0 0 0 6.5567 -2.1400 1.5754 C 0 0 0 0 0 0 7.9169 -2.5117 1.5836 C 0 0 0 0 0 0 8.9318 -1.5317 1.4474 C 0 0 0 0 0 0 8.5603 -0.1752 1.3032 C 0 0 0 0 0 0 7.1989 0.1853 1.2968 C 0 0 0 0 0 0 6.8022 1.5250 1.1534 N 0 0 0 0 0 0 7.5190 2.2281 1.0429 H 0 0 0 0 0 0 5.5199 1.9718 1.1421 C 0 0 0 0 0 0 5.3242 3.6160 0.9313 S 0 0 0 0 0 0 10.3794 -1.8885 1.4515 C 0 0 0 0 0 0 11.2819 -1.0582 1.3349 O 0 0 0 0 0 0 10.5977 -3.2073 1.5952 O 0 0 0 0 0 0 11.9295 -3.6906 1.6165 C 0 0 0 0 0 0 -0.3167 8.1122 1.0576 H 0 0 0 0 0 0 0.9744 8.9075 0.1649 H 0 0 0 0 0 0 -0.3567 8.1740 -0.7219 H 0 0 0 0 0 0 -1.6980 6.4342 0.1316 H 0 0 0 0 0 0 -2.7615 4.2175 0.0964 H 0 0 0 0 0 0 2.1982 4.5674 0.0140 H 0 0 0 0 0 0 -0.0934 -0.0563 -0.0548 H 0 0 0 0 0 0 2.5568 0.4441 -0.5327 H 0 0 0 0 0 0 3.0310 2.1066 -0.7354 H 0 0 0 0 0 0 2.9642 2.3943 1.8026 H 0 0 0 0 0 0 2.5148 0.7653 1.9692 H 0 0 0 0 0 0 5.7904 -2.8962 1.6796 H 0 0 0 0 0 0 8.1682 -3.5573 1.6954 H 0 0 0 0 0 0 9.3243 0.5833 1.1980 H 0 0 0 0 0 0 12.4444 -3.4521 0.6849 H 0 0 0 0 0 0 12.4885 -3.2530 2.4447 H 0 0 0 0 0 0 11.9304 -4.7735 1.7391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02130688 > 1.3662 > 4.28558e-05 > 1 > ZINC02130688-2011 $$$$ ZINC02132116 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.5530 -10.0327 -0.7660 C 0 0 0 0 0 0 7.4911 -11.0443 -0.3446 C 0 0 0 0 0 0 6.1864 -10.6112 0.0154 C 0 0 0 0 0 0 5.2200 -11.5694 0.4071 C 0 0 0 0 0 0 5.5365 -12.9389 0.4278 C 0 0 0 0 0 0 6.8272 -13.3654 0.0731 C 0 0 0 0 0 0 7.8045 -12.4273 -0.3059 C 0 0 0 0 0 0 9.3833 -13.0099 -0.7027 Cl 0 0 0 0 0 0 5.9088 -9.2139 0.0275 N 0 0 0 0 0 0 4.7320 -8.5812 -0.1147 C 0 0 0 0 0 0 3.6546 -9.1448 -0.2957 O 0 0 0 0 0 0 4.7972 -7.0564 -0.0597 C 0 0 0 0 0 0 3.4136 -6.3870 -0.1940 C 0 0 0 0 0 0 3.4807 -4.8657 -0.1024 C 0 0 0 0 0 0 4.5589 -4.2776 -0.0058 O 0 0 0 0 0 0 2.3225 -4.2050 -0.1320 N 0 0 0 0 0 0 2.3265 -2.8084 -0.0492 N 0 0 0 0 0 0 1.1755 -2.1346 -0.1048 C 0 0 0 0 0 0 0.0881 -2.7054 -0.1945 O 0 0 0 0 0 0 1.2750 -0.6414 0.0255 C 0 0 0 0 0 0 0.2190 0.0817 0.6195 C 0 0 0 0 0 0 0.2902 1.4833 0.7369 C 0 0 0 0 0 0 1.4078 2.1926 0.2562 C 0 0 0 0 0 0 2.4619 1.4699 -0.3554 C 0 0 0 0 0 0 2.3928 0.0671 -0.4731 C 0 0 0 0 0 0 1.3929 3.5610 0.4137 O 0 0 0 0 0 0 2.5021 4.3038 -0.0698 C 0 0 0 0 0 0 9.0715 -9.6459 0.1113 H 0 0 0 0 0 0 9.2957 -10.4721 -1.4307 H 0 0 0 0 0 0 8.1207 -9.1964 -1.3145 H 0 0 0 0 0 0 4.2258 -11.2729 0.7080 H 0 0 0 0 0 0 4.7896 -13.6604 0.7252 H 0 0 0 0 0 0 7.0736 -14.4169 0.0975 H 0 0 0 0 0 0 6.7153 -8.6141 0.0885 H 0 0 0 0 0 0 5.4545 -6.7080 -0.8576 H 0 0 0 0 0 0 5.2586 -6.7636 0.8846 H 0 0 0 0 0 0 2.7465 -6.7524 0.5883 H 0 0 0 0 0 0 2.9601 -6.6573 -1.1486 H 0 0 0 0 0 0 1.3824 -4.5758 -0.2097 H 0 0 0 0 0 0 3.2607 -2.4386 0.0689 H 0 0 0 0 0 0 -0.6524 -0.4412 0.9888 H 0 0 0 0 0 0 -0.5238 2.0235 1.1982 H 0 0 0 0 0 0 3.3340 1.9700 -0.7477 H 0 0 0 0 0 0 3.2045 -0.4541 -0.9594 H 0 0 0 0 0 0 3.4259 4.0131 0.4322 H 0 0 0 0 0 0 2.6222 4.1849 -1.1474 H 0 0 0 0 0 0 2.3392 5.3631 0.1283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02132116 > -32.5697 > 0.000133008 > 1 > ZINC02132116-2012 $$$$ ZINC02135533 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.1594 -0.5825 2.2420 C 0 0 0 0 0 0 4.6133 -1.2566 1.0007 C 0 0 0 0 0 0 3.2450 -1.5800 0.9173 C 0 0 0 0 0 0 2.7375 -2.2080 -0.2358 C 0 0 0 0 0 0 3.5913 -2.5418 -1.3063 C 0 0 0 0 0 0 4.9599 -2.1961 -1.2273 C 0 0 0 0 0 0 5.4655 -1.5539 -0.0810 C 0 0 0 0 0 0 3.0377 -3.1883 -2.3896 O 0 0 0 0 0 0 3.7778 -4.2707 -2.9679 C 0 0 0 0 0 0 3.7167 -5.5080 -2.0614 C 0 0 0 0 0 0 4.5987 -6.3614 -2.1029 O 0 0 0 0 0 0 2.6830 -5.5742 -1.2117 N 0 0 0 0 0 0 2.5282 -6.6130 -0.2600 N 0 0 0 0 0 0 2.9779 -6.5964 1.0163 C 0 0 0 0 0 0 2.1921 -7.5114 2.1615 S 0 0 0 0 0 0 4.0798 -5.8077 1.1285 N 0 0 0 0 0 0 4.7958 -5.3919 2.1903 C 0 0 0 0 0 0 4.4822 -5.5100 3.3738 O 0 0 0 0 0 0 6.1006 -4.6751 1.8379 C 0 0 0 0 0 0 6.3666 -4.8345 0.4443 O 0 0 0 0 0 0 7.5226 -4.2954 -0.0695 C 0 0 0 0 0 0 8.4285 -3.4958 0.6709 C 0 0 0 0 0 0 9.5776 -2.9662 0.0516 C 0 0 0 0 0 0 9.8345 -3.2296 -1.3071 C 0 0 0 0 0 0 8.9411 -4.0264 -2.0469 C 0 0 0 0 0 0 7.7926 -4.5551 -1.4278 C 0 0 0 0 0 0 4.7080 -1.0056 3.1401 H 0 0 0 0 0 0 6.2398 -0.7095 2.3171 H 0 0 0 0 0 0 4.9406 0.4853 2.2176 H 0 0 0 0 0 0 2.5786 -1.3438 1.7348 H 0 0 0 0 0 0 1.6849 -2.4435 -0.2908 H 0 0 0 0 0 0 5.6420 -2.4042 -2.0374 H 0 0 0 0 0 0 6.5149 -1.2988 -0.0380 H 0 0 0 0 0 0 3.3121 -4.5283 -3.9192 H 0 0 0 0 0 0 4.8111 -4.0140 -3.1971 H 0 0 0 0 0 0 1.9898 -4.8444 -1.1186 H 0 0 0 0 0 0 1.7736 -7.2364 -0.5138 H 0 0 0 0 0 0 4.5018 -5.5286 0.2543 H 0 0 0 0 0 0 5.9979 -3.6212 2.0975 H 0 0 0 0 0 0 6.9075 -5.1030 2.4346 H 0 0 0 0 0 0 8.2638 -3.2693 1.7131 H 0 0 0 0 0 0 10.2649 -2.3573 0.6211 H 0 0 0 0 0 0 10.7180 -2.8249 -1.7801 H 0 0 0 0 0 0 9.1374 -4.2365 -3.0883 H 0 0 0 0 0 0 7.1114 -5.1707 -1.9984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02135533 > -16.4542 > 8.91536e-05 > 1 > ZINC02135533-2013 $$$$ ZINC02135563 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.2280 -8.8919 1.6403 C 0 0 0 0 0 0 -9.2567 -7.4404 1.1430 C 0 0 0 0 0 0 -7.8478 -6.8387 0.9791 C 0 0 0 0 0 0 -7.8599 -5.3725 0.5322 C 0 0 0 0 0 0 -8.8494 -4.9092 -0.0303 O 0 0 0 0 0 0 -6.7489 -4.6697 0.8135 N 0 0 0 0 0 0 -6.4565 -3.3088 0.5245 C 0 0 0 0 0 0 -7.0686 -2.5859 -0.5268 C 0 0 0 0 0 0 -6.7134 -1.2450 -0.7697 C 0 0 0 0 0 0 -5.7486 -0.6005 0.0325 C 0 0 0 0 0 0 -5.1148 -1.3316 1.0639 C 0 0 0 0 0 0 -5.4670 -2.6743 1.3048 C 0 0 0 0 0 0 -5.3758 0.8245 -0.2538 C 0 0 0 0 0 0 -5.3645 1.2652 -1.3992 O 0 0 0 0 0 0 -5.0791 1.5713 0.8176 N 0 0 0 0 0 0 -4.8118 2.9592 0.7052 N 0 0 0 0 0 0 -3.6045 3.5540 0.5608 C 0 0 0 0 0 0 -3.4920 5.1967 0.7943 S 0 0 0 0 0 0 -2.6543 2.6427 0.2134 N 0 0 0 0 0 0 -1.3208 2.7447 0.0411 C 0 0 0 0 0 0 -0.6313 3.7279 0.3048 O 0 0 0 0 0 0 -0.6484 1.5111 -0.4310 C 0 0 0 0 0 0 0.6837 1.1842 -0.4346 C 0 0 0 0 0 0 0.9483 -0.1030 -0.9916 C 0 0 0 0 0 0 -0.1872 -0.7437 -1.4156 C 0 0 0 0 0 0 -1.6090 0.2279 -1.1443 S 0 0 0 0 0 0 -8.6894 -9.5375 0.9459 H 0 0 0 0 0 0 -8.7456 -8.9685 2.6152 H 0 0 0 0 0 0 -10.2396 -9.2865 1.7404 H 0 0 0 0 0 0 -9.8379 -6.8313 1.8373 H 0 0 0 0 0 0 -9.7863 -7.3995 0.1894 H 0 0 0 0 0 0 -7.2850 -7.4129 0.2425 H 0 0 0 0 0 0 -7.3098 -6.9186 1.9242 H 0 0 0 0 0 0 -6.0527 -5.1640 1.3465 H 0 0 0 0 0 0 -7.8077 -3.0439 -1.1681 H 0 0 0 0 0 0 -7.1874 -0.7086 -1.5806 H 0 0 0 0 0 0 -4.3453 -0.8790 1.6719 H 0 0 0 0 0 0 -4.9709 -3.2123 2.0998 H 0 0 0 0 0 0 -5.1452 1.2612 1.7756 H 0 0 0 0 0 0 -5.6419 3.5189 0.8516 H 0 0 0 0 0 0 -3.0138 1.7314 -0.0091 H 0 0 0 0 0 0 1.4648 1.8304 -0.0589 H 0 0 0 0 0 0 1.9503 -0.5025 -1.0654 H 0 0 0 0 0 0 -0.2753 -1.7158 -1.8816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02135563 > -3.4315 > 0.00015507 > 1 > ZINC02135563-2014 $$$$ ZINC02135637 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.9770 -3.0723 4.4022 C 0 0 0 0 0 0 8.9967 -2.3307 3.5630 C 0 0 0 0 0 0 9.1602 -2.6495 2.2010 C 0 0 0 0 0 0 10.1144 -1.9649 1.4264 C 0 0 0 0 0 0 10.9119 -0.9528 2.0024 C 0 0 0 0 0 0 10.7567 -0.6392 3.3740 C 0 0 0 0 0 0 9.7980 -1.3290 4.1459 C 0 0 0 0 0 0 11.6033 0.4388 4.0298 C 0 0 0 0 0 0 11.8220 -0.2926 1.2654 N 0 0 0 0 0 0 11.6930 0.2597 -0.3596 S 0 0 0 0 0 0 11.7583 -0.9410 -1.2058 O 0 0 0 0 0 0 12.6904 1.3337 -0.4624 O 0 0 0 0 0 0 10.0481 0.9677 -0.4221 C 0 0 0 0 0 0 9.8086 2.2136 0.1869 C 0 0 0 0 0 0 8.5093 2.7584 0.1724 C 0 0 0 0 0 0 7.4543 2.0666 -0.4699 C 0 0 0 0 0 0 7.7023 0.8085 -1.0607 C 0 0 0 0 0 0 9.0009 0.2612 -1.0442 C 0 0 0 0 0 0 6.1183 2.5514 -0.4571 N 0 0 0 0 0 0 5.6479 3.7765 -0.8269 C 0 0 0 0 0 0 6.5796 4.9708 -1.5482 S 0 0 0 0 0 0 4.3199 3.8098 -0.5181 N 0 0 0 0 0 0 3.3678 4.7536 -0.6983 C 0 0 0 0 0 0 3.5044 5.8283 -1.2784 O 0 0 0 0 0 0 2.0214 4.3966 -0.1930 C 0 0 0 0 0 0 0.7985 4.9367 -0.5001 C 0 0 0 0 0 0 -0.2805 4.3344 0.2138 C 0 0 0 0 0 0 0.1326 3.3453 1.0685 C 0 0 0 0 0 0 1.8631 3.1387 1.0186 S 0 0 0 0 0 0 8.4469 -3.9205 4.9007 H 0 0 0 0 0 0 7.5513 -2.4187 5.1640 H 0 0 0 0 0 0 7.1596 -3.4468 3.7854 H 0 0 0 0 0 0 8.5637 -3.4262 1.7449 H 0 0 0 0 0 0 10.2379 -2.2373 0.3883 H 0 0 0 0 0 0 9.6772 -1.0921 5.1931 H 0 0 0 0 0 0 11.4759 1.3910 3.5140 H 0 0 0 0 0 0 11.3245 0.5848 5.0736 H 0 0 0 0 0 0 12.6579 0.1635 4.0008 H 0 0 0 0 0 0 12.5050 0.2311 1.7849 H 0 0 0 0 0 0 10.6223 2.7403 0.6634 H 0 0 0 0 0 0 8.3306 3.7120 0.6492 H 0 0 0 0 0 0 6.9052 0.2592 -1.5403 H 0 0 0 0 0 0 9.2009 -0.6973 -1.5007 H 0 0 0 0 0 0 5.4340 1.8493 -0.2313 H 0 0 0 0 0 0 3.9530 3.0033 -0.0478 H 0 0 0 0 0 0 0.6539 5.7398 -1.2095 H 0 0 0 0 0 0 -1.3060 4.6494 0.0784 H 0 0 0 0 0 0 -0.4706 2.7360 1.7281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02135637 > 1.50102 > 6.35694e-05 > 1 > ZINC02135637-2015 $$$$ ZINC02135711 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.4896 -1.3390 -8.9863 C 0 0 0 0 0 0 -2.7957 -0.0018 -8.3264 C 0 0 0 0 0 0 -2.9097 0.0962 -7.1080 O 0 0 0 0 0 0 -2.9316 1.0728 -9.1977 N 0 0 0 0 0 0 -3.6502 2.5775 -8.8130 S 0 0 0 0 0 0 -5.0476 2.3143 -8.4382 O 0 0 0 0 0 0 -3.3402 3.4689 -9.9399 O 0 0 0 0 0 0 -2.7420 3.1296 -7.3682 C 0 0 0 0 0 0 -1.3912 3.5012 -7.5035 C 0 0 0 0 0 0 -0.6646 3.9146 -6.3692 C 0 0 0 0 0 0 -1.2954 3.9767 -5.1034 C 0 0 0 0 0 0 -2.6455 3.5836 -4.9767 C 0 0 0 0 0 0 -3.3727 3.1684 -6.1098 C 0 0 0 0 0 0 -0.5876 4.3277 -3.9223 N 0 0 0 0 0 0 0.1927 5.4188 -3.6798 C 0 0 0 0 0 0 0.3939 6.7043 -4.7380 S 0 0 0 0 0 0 0.7240 5.2622 -2.4352 N 0 0 0 0 0 0 1.5517 6.0275 -1.6867 C 0 0 0 0 0 0 2.0390 7.1080 -2.0083 O 0 0 0 0 0 0 1.9107 5.4668 -0.3006 C 0 0 0 0 0 0 1.1340 4.2021 0.0569 C 0 0 0 0 0 0 -0.1261 4.2953 0.6841 C 0 0 0 0 0 0 -0.8617 3.1309 0.9780 C 0 0 0 0 0 0 -0.3439 1.8533 0.6509 C 0 0 0 0 0 0 0.9196 1.7705 0.0336 C 0 0 0 0 0 0 1.6587 2.9318 -0.2598 C 0 0 0 0 0 0 -0.9964 0.6654 0.8938 O 0 0 0 0 0 0 -2.2491 0.7116 1.5615 C 0 0 0 0 0 0 -1.5626 -1.2830 -9.5564 H 0 0 0 0 0 0 -2.3784 -2.1158 -8.2294 H 0 0 0 0 0 0 -3.3005 -1.6290 -9.6543 H 0 0 0 0 0 0 -2.8884 0.9489 -10.2041 H 0 0 0 0 0 0 -0.9223 3.4654 -8.4757 H 0 0 0 0 0 0 0.3752 4.1886 -6.4786 H 0 0 0 0 0 0 -3.1364 3.6026 -4.0146 H 0 0 0 0 0 0 -4.4059 2.8657 -6.0204 H 0 0 0 0 0 0 -0.7742 3.7175 -3.1432 H 0 0 0 0 0 0 0.4774 4.4184 -1.9442 H 0 0 0 0 0 0 2.9821 5.2652 -0.2732 H 0 0 0 0 0 0 1.7222 6.2378 0.4474 H 0 0 0 0 0 0 -0.5398 5.2610 0.9405 H 0 0 0 0 0 0 -1.8225 3.2445 1.4569 H 0 0 0 0 0 0 1.3257 0.7996 -0.2126 H 0 0 0 0 0 0 2.6270 2.8374 -0.7319 H 0 0 0 0 0 0 -2.6215 -0.3037 1.6978 H 0 0 0 0 0 0 -2.1582 1.1643 2.5498 H 0 0 0 0 0 0 -2.9915 1.2589 0.9791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02135711 > -20.5395 > 7.95138e-05 > 1 > ZINC02135711-2016 $$$$ ZINC02135867 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.2821 6.8734 0.6691 C 0 0 0 0 0 0 2.0035 6.9875 1.2925 C 0 0 0 0 0 0 1.3027 5.8086 1.3146 C 0 0 0 0 0 0 2.2312 4.5156 0.5786 S 0 0 0 0 0 0 3.5485 5.6028 0.2286 C 0 0 0 0 0 0 -0.0356 5.5141 1.8792 C 0 0 0 0 0 0 -0.5343 6.3325 2.6483 O 0 0 0 0 0 0 -0.6069 4.3677 1.4437 N 0 0 0 0 0 0 -1.8054 3.7777 1.7194 C 0 0 0 0 0 0 -3.0058 4.3008 2.7679 S 0 0 0 0 0 0 -1.8623 2.6207 0.9998 N 0 0 0 0 0 0 -2.9381 1.7002 0.8697 C 0 0 0 0 0 0 -2.6636 0.3258 1.0410 C 0 0 0 0 0 0 -3.6859 -0.6289 0.8685 C 0 0 0 0 0 0 -4.9807 -0.2080 0.5094 C 0 0 0 0 0 0 -5.2615 1.1573 0.3155 C 0 0 0 0 0 0 -4.2372 2.1103 0.4838 C 0 0 0 0 0 0 -6.2731 -1.4206 0.2508 S 0 0 0 0 0 0 -5.7999 -2.7375 0.7014 O 0 0 0 0 0 0 -7.5384 -0.8546 0.7361 O 0 0 0 0 0 0 -6.3939 -1.4747 -1.4613 N 0 0 2 0 0 0 -5.3074 -2.0278 -2.2705 C 0 0 0 0 0 0 -4.5141 -0.8964 -2.9536 C 0 0 0 0 0 0 -3.4118 -1.4635 -3.8622 C 0 0 0 0 0 0 -3.9898 -2.4402 -4.8995 C 0 0 0 0 0 0 -4.7830 -3.5679 -4.2189 C 0 0 0 0 0 0 -5.8863 -3.0055 -3.3083 C 0 0 0 0 0 0 3.9518 7.7169 0.5728 H 0 0 0 0 0 0 1.6352 7.9169 1.7047 H 0 0 0 0 0 0 4.4378 5.2402 -0.2692 H 0 0 0 0 0 0 -0.0170 3.8921 0.7866 H 0 0 0 0 0 0 -1.0069 2.3088 0.5720 H 0 0 0 0 0 0 -1.6744 -0.0069 1.3204 H 0 0 0 0 0 0 -3.4862 -1.6816 1.0083 H 0 0 0 0 0 0 -6.2605 1.4643 0.0421 H 0 0 0 0 0 0 -4.4591 3.1569 0.3280 H 0 0 0 0 0 0 -6.8472 -0.6447 -1.8362 H 0 0 0 0 0 0 -4.6355 -2.5883 -1.6172 H 0 0 0 0 0 0 -5.1854 -0.2766 -3.5500 H 0 0 0 0 0 0 -4.0645 -0.2388 -2.2094 H 0 0 0 0 0 0 -2.6654 -1.9764 -3.2539 H 0 0 0 0 0 0 -2.8910 -0.6497 -4.3680 H 0 0 0 0 0 0 -3.1852 -2.8634 -5.5024 H 0 0 0 0 0 0 -4.6397 -1.9009 -5.5903 H 0 0 0 0 0 0 -4.1068 -4.1889 -3.6297 H 0 0 0 0 0 0 -5.2225 -4.2226 -4.9724 H 0 0 0 0 0 0 -6.3981 -3.8253 -2.8015 H 0 0 0 0 0 0 -6.6388 -2.5035 -3.9182 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02135867 > 13.5518 > 9.54237e-05 > 1 > 21_S_18_22_37 > 21_S_18_22_37 > ZINC02135867-2017 $$$$ ZINC02136384 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.5496 -1.0975 4.2716 C 0 0 0 0 0 0 6.3512 -1.2076 3.1197 C 0 0 0 0 0 0 5.7665 -1.1206 1.8416 C 0 0 0 0 0 0 4.3753 -0.9167 1.7052 C 0 0 0 0 0 0 3.5760 -0.8197 2.8640 C 0 0 0 0 0 0 4.1609 -0.9063 4.1425 C 0 0 0 0 0 0 3.7861 -0.8245 0.4999 N 0 0 0 0 0 0 4.4400 -0.3051 -1.0083 S 0 0 0 0 0 0 5.4371 -1.3158 -1.3894 O 0 0 0 0 0 0 3.2613 -0.0297 -1.8414 O 0 0 0 0 0 0 5.2507 1.2413 -0.6038 C 0 0 0 0 0 0 4.4669 2.3819 -0.3462 C 0 0 0 0 0 0 5.0922 3.5977 -0.0038 C 0 0 0 0 0 0 6.5003 3.6766 0.0644 C 0 0 0 0 0 0 7.2790 2.5193 -0.1759 C 0 0 0 0 0 0 6.6547 1.3040 -0.5206 C 0 0 0 0 0 0 7.0886 4.9058 0.4682 N 0 0 0 0 0 0 8.0830 5.6150 -0.1380 C 0 0 0 0 0 0 8.7332 5.2350 -1.6370 S 0 0 0 0 0 0 8.3990 6.6576 0.6838 N 0 0 0 0 0 0 9.2831 7.6721 0.5587 C 0 0 0 0 0 0 10.0188 7.8907 -0.4011 O 0 0 0 0 0 0 9.3306 8.6237 1.7654 C 0 0 0 0 0 0 9.2303 10.1182 1.4078 C 0 0 0 0 0 0 10.3545 10.3920 2.4124 C 0 0 0 0 0 0 10.7464 8.9152 2.2962 C 0 0 0 0 0 0 5.9984 -1.1692 5.2522 H 0 0 0 0 0 0 7.4154 -1.3685 3.2141 H 0 0 0 0 0 0 6.3982 -1.2306 0.9726 H 0 0 0 0 0 0 2.5085 -0.6738 2.7852 H 0 0 0 0 0 0 3.5425 -0.8297 5.0251 H 0 0 0 0 0 0 2.7829 -0.8983 0.4788 H 0 0 0 0 0 0 3.3911 2.3128 -0.4150 H 0 0 0 0 0 0 4.4828 4.4685 0.1899 H 0 0 0 0 0 0 8.3571 2.5590 -0.1082 H 0 0 0 0 0 0 7.2449 0.4214 -0.7202 H 0 0 0 0 0 0 6.6324 5.3354 1.2551 H 0 0 0 0 0 0 7.9107 6.6900 1.5587 H 0 0 0 0 0 0 8.6451 8.3532 2.5700 H 0 0 0 0 0 0 9.5189 10.3494 0.3797 H 0 0 0 0 0 0 8.2783 10.5832 1.6647 H 0 0 0 0 0 0 9.9838 10.6571 3.4041 H 0 0 0 0 0 0 11.1146 11.0931 2.0647 H 0 0 0 0 0 0 10.9808 8.4388 3.2484 H 0 0 0 0 0 0 11.5392 8.7463 1.5637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02136384 > 8.15629 > 6.81739e-05 > 1 > ZINC02136384-2018 $$$$ ZINC02136400 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.3474 7.5997 2.5135 C 0 0 0 0 0 0 1.0840 6.8649 2.9909 C 0 0 0 0 0 0 -0.1751 7.5207 2.3927 C 0 0 0 0 0 0 1.1771 5.3519 2.6832 C 0 0 0 0 0 0 0.0841 4.5157 3.3606 C 0 0 0 0 0 0 0.0377 4.5073 4.5877 O 0 0 0 0 0 0 -0.7393 3.8579 2.5133 N 0 0 0 0 0 0 -1.7943 3.0205 2.7320 C 0 0 0 0 0 0 -2.4247 2.4993 4.1966 S 0 0 0 0 0 0 -2.2991 2.6750 1.5134 N 0 0 0 0 0 0 -3.3281 1.7429 1.2093 C 0 0 0 0 0 0 -3.2716 0.3984 1.6483 C 0 0 0 0 0 0 -4.2834 -0.5105 1.2802 C 0 0 0 0 0 0 -5.3402 -0.0799 0.4557 C 0 0 0 0 0 0 -5.3940 1.2500 -0.0028 C 0 0 0 0 0 0 -4.3827 2.1591 0.3677 C 0 0 0 0 0 0 -6.6170 -1.2323 -0.0486 S 0 0 0 0 0 0 -6.4568 -2.5092 0.6618 O 0 0 0 0 0 0 -7.9079 -0.5323 -0.0985 O 0 0 0 0 0 0 -6.2406 -1.5542 -1.6999 N 0 0 0 0 0 0 -5.0674 -1.8934 -2.2630 C 0 0 0 0 0 0 -4.8440 -1.5730 -3.6189 C 0 0 0 0 0 0 -3.6246 -1.9086 -4.2390 C 0 0 0 0 0 0 -2.6215 -2.5738 -3.5089 C 0 0 0 0 0 0 -2.8425 -2.9077 -2.1594 C 0 0 0 0 0 0 -4.0615 -2.5718 -1.5394 C 0 0 0 0 0 0 2.4696 7.5284 1.4323 H 0 0 0 0 0 0 2.3089 8.6584 2.7734 H 0 0 0 0 0 0 3.2439 7.1870 2.9780 H 0 0 0 0 0 0 1.0330 6.9854 4.0755 H 0 0 0 0 0 0 -0.2001 7.4274 1.3067 H 0 0 0 0 0 0 -1.0894 7.0784 2.7904 H 0 0 0 0 0 0 -0.2105 8.5845 2.6317 H 0 0 0 0 0 0 2.1301 4.9678 3.0500 H 0 0 0 0 0 0 1.1810 5.1864 1.6056 H 0 0 0 0 0 0 -0.5050 4.0256 1.5530 H 0 0 0 0 0 0 -1.9822 3.2040 0.7187 H 0 0 0 0 0 0 -2.4601 0.0597 2.2770 H 0 0 0 0 0 0 -4.2534 -1.5339 1.6251 H 0 0 0 0 0 0 -6.2131 1.5604 -0.6350 H 0 0 0 0 0 0 -4.4335 3.1783 0.0131 H 0 0 0 0 0 0 -6.9790 -1.2751 -2.3238 H 0 0 0 0 0 0 -5.6022 -1.0635 -4.1958 H 0 0 0 0 0 0 -3.4603 -1.6586 -5.2771 H 0 0 0 0 0 0 -1.6875 -2.8362 -3.9854 H 0 0 0 0 0 0 -2.0810 -3.4307 -1.5993 H 0 0 0 0 0 0 -4.2171 -2.8582 -0.5098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02136400 > 4.4007 > 9.44775e-05 > 1 > ZINC02136400-2019 $$$$ ZINC02136458 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.7106 7.8468 1.4542 C 0 0 0 0 0 0 1.5211 7.0873 2.0643 C 0 0 0 0 0 0 0.1923 7.7292 1.6221 C 0 0 0 0 0 0 1.6003 5.5791 1.7298 C 0 0 0 0 0 0 0.6044 4.7189 2.5179 C 0 0 0 0 0 0 0.6996 4.6972 3.7421 O 0 0 0 0 0 0 -0.3009 4.0568 1.7625 N 0 0 0 0 0 0 -1.3124 3.2016 2.0900 C 0 0 0 0 0 0 -1.7663 2.6591 3.6111 S 0 0 0 0 0 0 -1.9457 2.8596 0.9320 N 0 0 0 0 0 0 -2.9887 1.9150 0.7327 C 0 0 0 0 0 0 -2.8687 0.5685 1.1524 C 0 0 0 0 0 0 -3.9010 -0.3522 0.8838 C 0 0 0 0 0 0 -5.0429 0.0692 0.1762 C 0 0 0 0 0 0 -5.1625 1.4011 -0.2626 C 0 0 0 0 0 0 -4.1306 2.3219 0.0085 C 0 0 0 0 0 0 -6.3587 -1.0926 -0.1879 S 0 0 0 0 0 0 -6.1001 -2.3808 0.4718 O 0 0 0 0 0 0 -7.6542 -0.4128 -0.0446 O 0 0 0 0 0 0 -6.2269 -1.4027 -1.8734 N 0 0 0 0 0 0 -5.0863 -1.9215 -2.4589 C 0 0 0 0 0 0 -3.8259 -1.6296 -2.1298 N 0 0 0 0 0 0 -2.8961 -2.3097 -2.9193 C 0 0 0 0 0 0 -3.4740 -3.1029 -3.8776 C 0 0 0 0 0 0 -5.2141 -3.0315 -3.8159 S 0 0 0 0 0 0 2.7090 7.7885 0.3653 H 0 0 0 0 0 0 2.6867 8.9020 1.7294 H 0 0 0 0 0 0 3.6604 7.4436 1.8080 H 0 0 0 0 0 0 1.5930 7.1958 3.1489 H 0 0 0 0 0 0 0.0443 7.6465 0.5450 H 0 0 0 0 0 0 -0.6638 7.2683 2.1165 H 0 0 0 0 0 0 0.1689 8.7897 1.8763 H 0 0 0 0 0 0 2.5944 5.2064 1.9802 H 0 0 0 0 0 0 1.4827 5.4249 0.6570 H 0 0 0 0 0 0 -0.1804 4.2371 0.7836 H 0 0 0 0 0 0 -1.7272 3.3998 0.1122 H 0 0 0 0 0 0 -1.9905 0.2353 1.6871 H 0 0 0 0 0 0 -3.8198 -1.3800 1.2061 H 0 0 0 0 0 0 -6.0472 1.7023 -0.8044 H 0 0 0 0 0 0 -4.2316 3.3421 -0.3319 H 0 0 0 0 0 0 -7.0920 -1.7328 -2.2641 H 0 0 0 0 0 0 -1.8414 -2.1666 -2.7310 H 0 0 0 0 0 0 -2.9838 -3.7252 -4.6109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC02136458 > -15.8561 > 6.21241e-05 > 1 > ZINC02136458-2020 $$$$ ZINC02136633 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.4414 7.4351 2.4232 C 0 0 0 0 0 0 1.1267 6.7849 2.8843 C 0 0 0 0 0 0 -0.0730 7.4424 2.1760 C 0 0 0 0 0 0 1.1726 5.2511 2.6893 C 0 0 0 0 0 0 0.0138 4.5078 3.3657 C 0 0 0 0 0 0 -0.0943 4.5906 4.5861 O 0 0 0 0 0 0 -0.7933 3.8222 2.5247 N 0 0 0 0 0 0 -1.8886 3.0394 2.7469 C 0 0 0 0 0 0 -2.6019 2.6353 4.2105 S 0 0 0 0 0 0 -2.3528 2.6336 1.5309 N 0 0 0 0 0 0 -3.3998 1.7172 1.2423 C 0 0 0 0 0 0 -3.3969 0.3980 1.7550 C 0 0 0 0 0 0 -4.4223 -0.5016 1.4022 C 0 0 0 0 0 0 -5.4392 -0.0875 0.5209 C 0 0 0 0 0 0 -5.4402 1.2168 -0.0089 C 0 0 0 0 0 0 -4.4147 2.1164 0.3455 C 0 0 0 0 0 0 -6.7303 -1.2315 0.0342 S 0 0 0 0 0 0 -6.5944 -2.4942 0.7744 O 0 0 0 0 0 0 -8.0099 -0.5133 -0.0417 O 0 0 0 0 0 0 -6.3488 -1.5994 -1.6065 N 0 0 0 0 0 0 -5.1770 -1.9638 -2.1562 C 0 0 0 0 0 0 -4.9613 -1.7178 -3.5273 C 0 0 0 0 0 0 -3.7428 -2.0765 -4.1359 C 0 0 0 0 0 0 -2.7183 -2.6959 -3.3789 C 0 0 0 0 0 0 -2.9452 -2.9497 -2.0126 C 0 0 0 0 0 0 -4.1631 -2.5934 -1.4039 C 0 0 0 0 0 0 -1.4972 -3.0761 -3.8894 O 0 0 0 0 0 0 -1.2655 -2.8963 -5.2789 C 0 0 0 0 0 0 2.6142 7.2810 1.3576 H 0 0 0 0 0 0 2.4338 8.5106 2.6054 H 0 0 0 0 0 0 3.2960 7.0238 2.9621 H 0 0 0 0 0 0 1.0269 6.9856 3.9535 H 0 0 0 0 0 0 -1.0234 7.0648 2.5554 H 0 0 0 0 0 0 -0.0764 8.5213 2.3372 H 0 0 0 0 0 0 -0.0478 7.2715 1.0995 H 0 0 0 0 0 0 2.0895 4.8591 3.1318 H 0 0 0 0 0 0 1.2232 5.0078 1.6278 H 0 0 0 0 0 0 -0.5071 3.9136 1.5681 H 0 0 0 0 0 0 -1.9827 3.0982 0.7191 H 0 0 0 0 0 0 -2.6161 0.0725 2.4280 H 0 0 0 0 0 0 -4.4326 -1.5054 1.8016 H 0 0 0 0 0 0 -6.2296 1.5145 -0.6835 H 0 0 0 0 0 0 -4.4238 3.1159 -0.0644 H 0 0 0 0 0 0 -7.0917 -1.3517 -2.2385 H 0 0 0 0 0 0 -5.7257 -1.2457 -4.1270 H 0 0 0 0 0 0 -3.6193 -1.8652 -5.1866 H 0 0 0 0 0 0 -2.1772 -3.4326 -1.4264 H 0 0 0 0 0 0 -4.3084 -2.8255 -0.3595 H 0 0 0 0 0 0 -1.9879 -3.4514 -5.8790 H 0 0 0 0 0 0 -1.2989 -1.8417 -5.5553 H 0 0 0 0 0 0 -0.2730 -3.2709 -5.5293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02136633 > 1.82273 > 7.87924e-05 > 1 > ZINC02136633-2021 $$$$ ZINC02137100 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.7057 6.2656 1.3783 C 0 0 0 0 0 0 1.3782 5.0818 2.3046 C 0 0 0 0 0 0 2.1441 5.1915 3.6342 C 0 0 0 0 0 0 -0.1351 4.9989 2.5591 C 0 0 0 0 0 0 -0.6838 5.9458 3.1172 O 0 0 0 0 0 0 -0.7233 3.8594 2.1316 N 0 0 0 0 0 0 -2.0191 3.4332 2.1636 C 0 0 0 0 0 0 -3.3623 4.2276 2.7794 S 0 0 0 0 0 0 -2.0500 2.1854 1.6143 N 0 0 0 0 0 0 -3.1746 1.3658 1.3241 C 0 0 0 0 0 0 -3.1497 0.0214 1.7549 C 0 0 0 0 0 0 -4.2155 -0.8446 1.4383 C 0 0 0 0 0 0 -5.2993 -0.3681 0.6757 C 0 0 0 0 0 0 -5.3263 0.9649 0.2255 C 0 0 0 0 0 0 -4.2586 1.8289 0.5401 C 0 0 0 0 0 0 -6.6393 -1.4731 0.2337 S 0 0 0 0 0 0 -6.4492 -2.7796 0.8805 O 0 0 0 0 0 0 -7.9149 -0.7488 0.3148 O 0 0 0 0 0 0 -6.4013 -1.7378 -1.4529 N 0 0 0 0 0 0 -5.2753 -2.0503 -2.1175 C 0 0 0 0 0 0 -5.1430 -1.6538 -3.4636 C 0 0 0 0 0 0 -3.9717 -1.9541 -4.1858 C 0 0 0 0 0 0 -2.9126 -2.6658 -3.5708 C 0 0 0 0 0 0 -3.0573 -3.0704 -2.2299 C 0 0 0 0 0 0 -4.2275 -2.7714 -1.5074 C 0 0 0 0 0 0 -1.7327 -2.9984 -4.1983 O 0 0 0 0 0 0 -1.5826 -2.6565 -5.5685 C 0 0 0 0 0 0 1.4384 7.2171 1.8416 H 0 0 0 0 0 0 2.7694 6.3005 1.1426 H 0 0 0 0 0 0 1.1606 6.1967 0.4361 H 0 0 0 0 0 0 1.7052 4.1686 1.8061 H 0 0 0 0 0 0 3.2219 5.1919 3.4707 H 0 0 0 0 0 0 1.8898 6.1117 4.1633 H 0 0 0 0 0 0 1.9109 4.3582 4.2982 H 0 0 0 0 0 0 -0.0668 3.2367 1.7000 H 0 0 0 0 0 0 -1.1667 1.7254 1.4726 H 0 0 0 0 0 0 -2.3229 -0.3534 2.3406 H 0 0 0 0 0 0 -4.2081 -1.8717 1.7734 H 0 0 0 0 0 0 -6.1641 1.3136 -0.3603 H 0 0 0 0 0 0 -4.2822 2.8493 0.1839 H 0 0 0 0 0 0 -7.1758 -1.4050 -2.0028 H 0 0 0 0 0 0 -5.9349 -1.1080 -3.9554 H 0 0 0 0 0 0 -3.9110 -1.6260 -5.2118 H 0 0 0 0 0 0 -2.2627 -3.6250 -1.7531 H 0 0 0 0 0 0 -4.3117 -3.1163 -0.4876 H 0 0 0 0 0 0 -2.3491 -3.1293 -6.1841 H 0 0 0 0 0 0 -1.6152 -1.5762 -5.7156 H 0 0 0 0 0 0 -0.6134 -3.0077 -5.9227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02137100 > -6.27148 > 6.33584e-05 > 1 > ZINC02137100-2022 $$$$ ZINC02138083 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7689 9.9421 -0.7197 C 0 0 0 0 0 0 3.9660 8.9977 0.1795 C 0 0 0 0 0 0 2.6506 8.8685 -0.3330 O 0 0 0 0 0 0 1.7776 8.0940 0.3110 C 0 0 0 0 0 0 2.0135 7.4433 1.3271 O 0 0 0 0 0 0 0.5818 8.1165 -0.3726 N 0 0 0 0 0 0 -0.6908 7.4994 0.0222 C 0 0 2 0 0 0 -1.4241 7.9188 -0.6680 H 0 0 0 0 0 0 -1.1475 7.8969 1.4442 C 0 0 0 0 0 0 -1.2038 9.3686 1.7264 C 0 0 0 0 0 0 -0.3876 10.0369 2.5725 C 0 0 0 0 0 0 -0.7204 11.3768 2.5736 N 0 0 0 0 0 0 -0.2398 12.0587 3.1428 H 0 0 0 0 0 0 -1.7744 11.6423 1.7249 C 0 0 0 0 0 0 -2.1083 10.3701 1.1679 C 0 0 0 0 0 0 -3.1801 10.3358 0.2446 C 0 0 0 0 0 0 -3.8811 11.5077 -0.1075 C 0 0 0 0 0 0 -3.5251 12.7473 0.4594 C 0 0 0 0 0 0 -2.4655 12.8177 1.3824 C 0 0 0 0 0 0 -0.7296 5.9826 -0.2089 C 0 0 0 0 0 0 -1.6956 5.4962 -0.7908 O 0 0 0 0 0 0 0.3235 5.2827 0.2383 N 0 0 0 0 0 0 0.5687 3.8963 0.1474 C 0 0 0 0 0 0 1.7227 3.4519 0.6566 N 0 0 0 0 0 0 1.8053 2.0724 0.4875 C 0 0 0 0 0 0 2.8691 1.2395 0.8934 C 0 0 0 0 0 0 2.8395 -0.1499 0.6653 C 0 0 0 0 0 0 1.7324 -0.7377 0.0208 C 0 0 0 0 0 0 0.6566 0.0704 -0.3976 C 0 0 0 0 0 0 0.6963 1.4571 -0.1646 C 0 0 0 0 0 0 -0.5003 2.6808 -0.5785 S 0 0 0 0 0 0 1.7021 -2.2321 -0.2267 C 0 0 0 0 0 0 4.3102 10.9303 -0.7585 H 0 0 0 0 0 0 5.7864 10.0598 -0.3471 H 0 0 0 0 0 0 4.8280 9.5576 -1.7381 H 0 0 0 0 0 0 3.9294 9.3879 1.1979 H 0 0 0 0 0 0 4.4448 8.0181 0.2206 H 0 0 0 0 0 0 0.5838 8.6879 -1.2027 H 0 0 0 0 0 0 -2.1438 7.4925 1.6287 H 0 0 0 0 0 0 -0.5028 7.4281 2.1888 H 0 0 0 0 0 0 0.4032 9.5717 3.1452 H 0 0 0 0 0 0 -3.4660 9.3918 -0.1955 H 0 0 0 0 0 0 -4.6965 11.4531 -0.8145 H 0 0 0 0 0 0 -4.0658 13.6421 0.1876 H 0 0 0 0 0 0 -2.1896 13.7647 1.8215 H 0 0 0 0 0 0 1.0347 5.8256 0.7136 H 0 0 0 0 0 0 3.7157 1.6892 1.3877 H 0 0 0 0 0 0 3.6707 -0.7617 0.9873 H 0 0 0 0 0 0 -0.2003 -0.3587 -0.8958 H 0 0 0 0 0 0 2.1225 -2.4606 -1.2065 H 0 0 0 0 0 0 2.2817 -2.7655 0.5275 H 0 0 0 0 0 0 0.6808 -2.6131 -0.1936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02138083 > 7_R_6_20_9_8 > -52.5371 > 6.48888e-05 > 1 > 7_R_6_20_9_8 > 7_R_6_20_9_8 > ZINC02138083-2023 $$$$ ZINC02138936 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5269 4.2750 0.3556 C 0 0 0 0 0 0 1.2634 3.4376 0.2839 C 0 0 0 0 0 0 0.1152 3.8369 0.9978 C 0 0 0 0 0 0 -1.0630 3.0686 0.9377 C 0 0 0 0 0 0 -1.1133 1.8894 0.1582 C 0 0 0 0 0 0 0.0436 1.4921 -0.5515 C 0 0 0 0 0 0 1.2229 2.2591 -0.4932 C 0 0 0 0 0 0 2.6076 1.7342 -1.3825 Cl 0 0 0 0 0 0 -2.2896 1.0853 0.1007 N 0 0 0 0 0 0 -3.5818 1.4515 0.1811 C 0 0 0 0 0 0 -4.0029 2.5982 0.3356 O 0 0 0 0 0 0 -4.3700 0.2398 0.0434 C 0 0 0 0 0 0 -5.7232 0.2206 0.0526 C 0 0 0 0 0 0 -6.6541 -0.9200 -0.0140 C 0 0 0 0 0 0 -6.4313 -2.1255 0.6805 C 0 0 0 0 0 0 -7.3482 -3.1870 0.5820 C 0 0 0 0 0 0 -8.5138 -3.0619 -0.2127 C 0 0 0 0 0 0 -8.7512 -1.8544 -0.9077 C 0 0 0 0 0 0 -7.8169 -0.7934 -0.8002 C 0 0 0 0 0 0 -9.9034 -1.7841 -1.6644 O 0 0 0 0 0 0 -10.1661 -0.5942 -2.3914 C 0 0 0 0 0 0 -9.4539 -4.0621 -0.3527 O 0 0 0 0 0 0 -9.2246 -5.3025 0.2979 C 0 0 0 0 0 0 -10.3337 -6.2162 -0.0128 C 0 0 0 0 0 0 -11.2622 -6.9627 -0.2809 C 0 0 0 0 0 0 -3.4255 -0.8475 -0.1462 C 0 0 0 0 0 0 -3.6170 -2.0463 -0.3250 O 0 0 0 0 0 0 -2.2230 -0.2889 -0.1001 N 0 0 0 0 0 0 2.8076 4.6231 -0.6390 H 0 0 0 0 0 0 2.3940 5.1488 0.9939 H 0 0 0 0 0 0 3.3510 3.6849 0.7576 H 0 0 0 0 0 0 0.1295 4.7359 1.5973 H 0 0 0 0 0 0 -1.9248 3.3972 1.5018 H 0 0 0 0 0 0 0.0411 0.6044 -1.1656 H 0 0 0 0 0 0 -6.2143 1.1741 0.1918 H 0 0 0 0 0 0 -5.5574 -2.2473 1.3027 H 0 0 0 0 0 0 -7.1313 -4.0902 1.1297 H 0 0 0 0 0 0 -7.9731 0.1366 -1.3236 H 0 0 0 0 0 0 -9.3821 -0.3920 -3.1223 H 0 0 0 0 0 0 -11.1030 -0.7072 -2.9367 H 0 0 0 0 0 0 -10.2737 0.2638 -1.7265 H 0 0 0 0 0 0 -8.2985 -5.7643 -0.0473 H 0 0 0 0 0 0 -9.1821 -5.1780 1.3807 H 0 0 0 0 0 0 -12.0788 -7.6043 -0.5237 H 0 0 0 0 0 0 -1.3059 -0.7002 -0.1583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 3 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02138936 > 20.7126 > 4.53222e-05 > 1 > ZINC02138936-2024 $$$$ ZINC02141326 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9529 -4.3294 -1.2041 C 0 0 0 0 0 0 0.5830 -5.4607 -1.9544 C 0 0 0 0 0 0 -0.7687 -5.8440 -2.0142 C 0 0 0 0 0 0 -1.7342 -5.0902 -1.3237 C 0 0 0 0 0 0 -1.3977 -3.9340 -0.5556 C 0 0 0 0 0 0 -0.0249 -3.5809 -0.5165 C 0 0 0 0 0 0 -2.6223 -3.4067 0.0119 C 0 0 0 0 0 0 -3.6293 -4.2396 -0.4094 C 0 0 0 0 0 0 -3.0990 -5.2384 -1.2076 N 0 0 0 0 0 0 -3.6493 -5.9671 -1.6371 H 0 0 0 0 0 0 -2.7384 -2.2249 0.8725 C 0 0 0 0 0 0 -3.8420 -1.8359 1.5958 C 0 0 0 0 0 0 -3.5872 -0.3591 2.4862 S 0 0 0 0 0 0 -1.9565 -0.3093 1.8303 C 0 0 0 0 0 0 -1.6707 -1.3298 1.0232 N 0 0 0 0 0 0 -0.9583 0.6586 2.0569 N 0 0 0 0 0 0 -1.0353 1.7691 2.8057 C 0 0 0 0 0 0 -2.0271 2.1081 3.4459 O 0 0 0 0 0 0 0.2176 2.6374 2.8560 C 0 0 0 0 0 0 0.9198 2.9591 1.1998 S 0 0 0 0 0 0 2.3390 3.9875 1.4934 C 0 0 0 0 0 0 2.8297 4.3765 3.0462 S 0 0 0 0 0 0 2.9863 4.4125 0.3578 N 0 0 0 0 0 0 2.5361 4.1659 -1.0236 C 0 0 0 0 0 0 2.1405 5.5038 -1.6716 C 0 0 0 0 0 0 3.2523 6.3912 -1.6429 O 0 0 0 0 0 0 3.7206 6.6549 -0.3247 C 0 0 0 0 0 0 4.1370 5.3347 0.3458 C 0 0 0 0 0 0 1.9915 -4.0333 -1.1542 H 0 0 0 0 0 0 1.3351 -6.0324 -2.4802 H 0 0 0 0 0 0 -1.0580 -6.7121 -2.5861 H 0 0 0 0 0 0 0.2776 -2.7179 0.0550 H 0 0 0 0 0 0 -4.6889 -4.1901 -0.2032 H 0 0 0 0 0 0 -4.7956 -2.3338 1.6632 H 0 0 0 0 0 0 -0.0928 0.4953 1.5703 H 0 0 0 0 0 0 -0.0398 3.5835 3.3348 H 0 0 0 0 0 0 0.9486 2.1326 3.4880 H 0 0 0 0 0 0 3.3660 3.7308 -1.5819 H 0 0 0 0 0 0 1.7194 3.4570 -1.1352 H 0 0 0 0 0 0 1.2872 5.9502 -1.1583 H 0 0 0 0 0 0 1.8433 5.3470 -2.7088 H 0 0 0 0 0 0 2.9480 7.1609 0.2566 H 0 0 0 0 0 0 4.5723 7.3331 -0.3823 H 0 0 0 0 0 0 4.5636 5.5464 1.3248 H 0 0 0 0 0 0 4.9444 4.8766 -0.2265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02141326 > -14.2843 > 0.000123161 > 1 > ZINC02141326-2025 $$$$ ZINC02141682 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.2711 5.8057 3.2407 C 0 0 0 0 0 0 1.4137 4.8751 2.8235 C 0 0 0 0 0 0 1.0844 4.2505 1.5947 O 0 0 0 0 0 0 1.9813 3.4492 1.0123 C 0 0 0 0 0 0 3.1164 3.2476 1.4390 O 0 0 0 0 0 0 1.4002 2.9301 -0.1280 N 0 0 0 0 0 0 1.8804 1.8976 -0.9767 C 0 0 0 0 0 0 3.2398 1.5025 -1.0215 C 0 0 0 0 0 0 3.6531 0.4646 -1.8787 C 0 0 0 0 0 0 2.7170 -0.1885 -2.7015 C 0 0 0 0 0 0 1.3665 0.2056 -2.6732 C 0 0 0 0 0 0 0.9495 1.2466 -1.8215 C 0 0 0 0 0 0 -0.7558 1.7156 -1.8300 S 0 0 0 0 0 0 -1.6738 0.4220 -0.5495 S 0 0 0 0 0 0 -1.4811 1.1407 1.0549 C 0 0 0 0 0 0 -2.4082 2.1145 1.4731 C 0 0 0 0 0 0 -2.2933 2.7014 2.7468 C 0 0 0 0 0 0 -1.2504 2.3086 3.6058 C 0 0 0 0 0 0 -0.3177 1.3392 3.1900 C 0 0 0 0 0 0 -0.4177 0.7520 1.9049 C 0 0 0 0 0 0 0.4958 -0.2234 1.4244 N 0 0 0 0 0 0 1.7754 -0.4979 1.8656 C 0 0 0 0 0 0 2.3314 -0.0748 2.8771 O 0 0 0 0 0 0 2.3315 -1.3438 0.9933 O 0 0 0 0 0 0 3.6756 -1.7489 1.1873 C 0 0 0 0 0 0 4.0530 -2.7798 0.1194 C 0 0 0 0 0 0 0.1069 6.5821 2.4934 H 0 0 0 0 0 0 -0.6604 5.2533 3.3620 H 0 0 0 0 0 0 0.4968 6.2946 4.1882 H 0 0 0 0 0 0 1.5811 4.1139 3.5871 H 0 0 0 0 0 0 2.3394 5.4428 2.7172 H 0 0 0 0 0 0 0.4441 3.2186 -0.2669 H 0 0 0 0 0 0 3.9871 1.9828 -0.4085 H 0 0 0 0 0 0 4.6925 0.1708 -1.9016 H 0 0 0 0 0 0 3.0345 -0.9861 -3.3575 H 0 0 0 0 0 0 0.6460 -0.2888 -3.3079 H 0 0 0 0 0 0 -3.2112 2.4085 0.8133 H 0 0 0 0 0 0 -3.0075 3.4468 3.0658 H 0 0 0 0 0 0 -1.1616 2.7509 4.5875 H 0 0 0 0 0 0 0.4658 1.0602 3.8779 H 0 0 0 0 0 0 0.2608 -0.6683 0.5506 H 0 0 0 0 0 0 4.3320 -0.8796 1.1242 H 0 0 0 0 0 0 3.7956 -2.1795 2.1827 H 0 0 0 0 0 0 3.4152 -3.6614 0.1849 H 0 0 0 0 0 0 3.9492 -2.3632 -0.8822 H 0 0 0 0 0 0 5.0863 -3.1036 0.2424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02141682 > -39.953 > 6.39321e-05 > 1 > ZINC02141682-2026 $$$$ ZINC02141718 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.6265 12.7227 -3.7389 C 0 0 0 0 0 0 10.3141 11.2431 -3.6542 C 0 0 0 0 0 0 9.2198 10.7934 -2.8892 C 0 0 0 0 0 0 8.9273 9.4184 -2.8075 C 0 0 0 0 0 0 9.7256 8.4747 -3.4980 C 0 0 0 0 0 0 10.8285 8.9322 -4.2506 C 0 0 0 0 0 0 11.1201 10.3074 -4.3320 C 0 0 0 0 0 0 9.5084 7.0705 -3.4483 N 0 0 0 0 0 0 8.3973 6.3925 -3.1159 C 0 0 0 0 0 0 7.3257 6.9130 -2.8049 O 0 0 0 0 0 0 8.5203 4.8658 -3.1594 C 0 0 0 0 0 0 7.2145 4.2281 -2.9352 N 0 0 0 0 0 0 6.8026 3.8205 -1.7182 C 0 0 0 0 0 0 7.4755 3.9720 -0.6970 O 0 0 0 0 0 0 5.4906 3.1681 -1.7607 C 0 0 0 0 0 0 4.8472 2.7624 -0.6438 C 0 0 0 0 0 0 3.5556 2.0604 -0.5301 C 0 0 0 0 0 0 2.7391 2.3413 0.5870 C 0 0 0 0 0 0 1.4737 1.7223 0.7489 C 0 0 0 0 0 0 1.0339 0.8097 -0.2348 C 0 0 0 0 0 0 1.8407 0.5226 -1.3536 C 0 0 0 0 0 0 3.0925 1.1456 -1.5008 C 0 0 0 0 0 0 1.2972 -0.6001 -2.5491 Cl 0 0 0 0 0 0 -0.1797 0.1948 -0.1096 O 0 0 0 0 0 0 0.6336 1.9581 1.8180 O 0 0 0 0 0 0 1.0452 2.8815 2.8141 C 0 0 0 0 0 0 4.9534 3.0840 -3.4400 S 0 0 0 0 0 0 6.4106 3.8766 -3.9376 C 0 0 0 0 0 0 6.6599 4.0653 -5.1279 O 0 0 0 0 0 0 11.2948 13.0131 -2.9281 H 0 0 0 0 0 0 11.1081 12.9664 -4.6863 H 0 0 0 0 0 0 9.7155 13.3171 -3.6633 H 0 0 0 0 0 0 8.5982 11.4992 -2.3576 H 0 0 0 0 0 0 8.0884 9.1112 -2.2013 H 0 0 0 0 0 0 11.4594 8.2337 -4.7803 H 0 0 0 0 0 0 11.9652 10.6399 -4.9172 H 0 0 0 0 0 0 10.2827 6.5035 -3.7516 H 0 0 0 0 0 0 9.2443 4.5499 -2.4065 H 0 0 0 0 0 0 8.9379 4.5664 -4.1222 H 0 0 0 0 0 0 5.3522 2.9241 0.3001 H 0 0 0 0 0 0 3.1028 3.0485 1.3166 H 0 0 0 0 0 0 3.6950 0.8886 -2.3576 H 0 0 0 0 0 0 -0.3478 -0.3864 -0.8366 H 0 0 0 0 0 0 0.2706 2.9537 3.5775 H 0 0 0 0 0 0 1.9624 2.5554 3.3060 H 0 0 0 0 0 0 1.1907 3.8792 2.3978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02141718 > -24.9691 > 0.000121867 > 1 > ZINC02141718-2027 $$$$ ZINC02141993 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.7313 -8.2348 -6.3281 C 0 0 0 0 0 0 8.9816 -7.7475 -5.1055 C 0 0 0 0 0 0 7.9781 -6.7671 -5.2349 C 0 0 0 0 0 0 7.2802 -6.3108 -4.1002 C 0 0 0 0 0 0 7.5751 -6.8367 -2.8192 C 0 0 0 0 0 0 8.5915 -7.8083 -2.6963 C 0 0 0 0 0 0 9.2888 -8.2643 -3.8315 C 0 0 0 0 0 0 6.9308 -6.4133 -1.6245 N 0 0 0 0 0 0 5.7544 -5.7835 -1.4685 C 0 0 0 0 0 0 4.9949 -5.4809 -2.3888 O 0 0 0 0 0 0 5.3679 -5.4641 -0.0207 C 0 0 0 0 0 0 4.1134 -4.6988 0.0334 N 0 0 0 0 0 0 4.0862 -3.3510 0.0613 C 0 0 0 0 0 0 5.1082 -2.6639 0.0137 O 0 0 0 0 0 0 2.7246 -2.8214 0.1833 C 0 0 0 0 0 0 2.4534 -1.4986 0.1483 C 0 0 0 0 0 0 1.1507 -0.8192 0.3003 C 0 0 0 0 0 0 0.1260 -1.3233 1.1322 C 0 0 0 0 0 0 -1.1105 -0.6581 1.2304 C 0 0 0 0 0 0 -1.3429 0.5198 0.4964 C 0 0 0 0 0 0 -0.3307 1.0436 -0.3427 C 0 0 0 0 0 0 0.9028 0.3670 -0.4294 C 0 0 0 0 0 0 1.8509 0.8983 -1.2520 O 0 0 0 0 0 0 -0.4596 2.1896 -1.1013 O 0 0 0 0 0 0 -1.6926 2.8921 -1.0430 C 0 0 0 0 0 0 1.6001 -4.1747 0.3218 S 0 0 0 0 0 0 2.9286 -5.2795 0.2166 C 0 0 0 0 0 0 2.7578 -6.4932 0.3324 O 0 0 0 0 0 0 10.6044 -7.6074 -6.5086 H 0 0 0 0 0 0 10.0675 -9.2635 -6.1957 H 0 0 0 0 0 0 9.0948 -8.2011 -7.2128 H 0 0 0 0 0 0 7.7379 -6.3556 -6.2045 H 0 0 0 0 0 0 6.5273 -5.5492 -4.2373 H 0 0 0 0 0 0 8.8432 -8.2199 -1.7301 H 0 0 0 0 0 0 10.0602 -9.0122 -3.7191 H 0 0 0 0 0 0 7.4037 -6.6558 -0.7699 H 0 0 0 0 0 0 6.1806 -4.9097 0.4516 H 0 0 0 0 0 0 5.2798 -6.3992 0.5348 H 0 0 0 0 0 0 3.2919 -0.8236 0.0321 H 0 0 0 0 0 0 0.2818 -2.2116 1.7239 H 0 0 0 0 0 0 -1.8832 -1.0518 1.8750 H 0 0 0 0 0 0 -2.3027 1.0025 0.5962 H 0 0 0 0 0 0 1.4897 1.6769 -1.6539 H 0 0 0 0 0 0 -2.5213 2.2729 -1.3893 H 0 0 0 0 0 0 -1.9027 3.2458 -0.0327 H 0 0 0 0 0 0 -1.6407 3.7655 -1.6931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02141993 > -33.044 > 8.93155e-05 > 1 > ZINC02141993-2028 $$$$ ZINC02142137 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.7676 5.3641 0.0618 C 0 0 0 0 0 0 -1.8155 4.3275 -0.1218 O 0 0 0 0 0 0 -2.0475 3.1096 0.4890 C 0 0 0 0 0 0 -3.1871 2.8277 1.2830 C 0 0 0 0 0 0 -3.3383 1.5675 1.8923 C 0 0 0 0 0 0 -2.3495 0.5813 1.7265 C 0 0 0 0 0 0 -1.2141 0.8502 0.9408 C 0 0 0 0 0 0 -1.0735 2.1027 0.2995 C 0 0 0 0 0 0 0.0548 2.4781 -0.4757 N 0 0 0 0 0 0 0.8507 1.7710 -1.3228 C 0 0 0 0 0 0 0.7537 0.1697 -1.7523 S 0 0 0 0 0 0 1.7999 2.5580 -1.8784 N 0 0 0 0 0 0 1.9945 3.9376 -1.6702 N 0 0 0 0 0 0 2.5101 4.6940 -2.6427 C 0 0 0 0 0 0 2.9331 4.2158 -3.6931 O 0 0 0 0 0 0 2.5750 6.2002 -2.3907 C 0 0 0 0 0 0 1.0311 6.8778 -1.7022 S 0 0 0 0 0 0 1.5226 7.8230 -0.2907 C 0 0 0 0 0 0 2.1471 9.0664 -0.5187 C 0 0 0 0 0 0 2.5196 9.8869 0.5623 C 0 0 0 0 0 0 2.2623 9.4693 1.8806 C 0 0 0 0 0 0 1.6407 8.2272 2.1137 C 0 0 0 0 0 0 1.2732 7.3859 1.0389 C 0 0 0 0 0 0 0.6551 6.0831 1.3425 N 0 3 0 0 0 0 -0.2254 6.0595 2.1953 O 0 0 0 0 0 0 1.0938 5.0843 0.7759 O 0 5 0 0 0 0 -2.8733 5.6269 1.1152 H 0 0 0 0 0 0 -2.4316 6.2559 -0.4672 H 0 0 0 0 0 0 -3.7418 5.0866 -0.3429 H 0 0 0 0 0 0 -3.9592 3.5633 1.4448 H 0 0 0 0 0 0 -4.2098 1.3606 2.4964 H 0 0 0 0 0 0 -2.4564 -0.3816 2.2048 H 0 0 0 0 0 0 -0.4561 0.0876 0.8476 H 0 0 0 0 0 0 0.1587 3.4792 -0.5151 H 0 0 0 0 0 0 2.4016 2.2195 -2.6212 H 0 0 0 0 0 0 1.6728 4.2673 -0.7666 H 0 0 0 0 0 0 3.4019 6.4010 -1.7095 H 0 0 0 0 0 0 2.8006 6.7141 -3.3256 H 0 0 0 0 0 0 2.3292 9.4008 -1.5302 H 0 0 0 0 0 0 2.9935 10.8411 0.3789 H 0 0 0 0 0 0 2.5410 10.1007 2.7129 H 0 0 0 0 0 0 1.4480 7.9073 3.1281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02142137 > -0.197312 > 8.64874e-05 > 1 > ZINC02142137-2029 $$$$ ZINC02143975 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 0.6665 4.6896 -0.4914 C 0 0 0 0 0 0 2.0734 4.6266 -0.4996 C 0 0 0 0 0 0 2.7189 3.3850 -0.3506 C 0 0 0 0 0 0 1.9480 2.2199 -0.1942 C 0 0 0 0 0 0 0.5219 2.2523 -0.1793 C 0 0 0 0 0 0 -0.0985 3.5150 -0.3332 C 0 0 0 0 0 0 0.0640 0.9010 -0.0010 C 0 0 0 0 0 0 1.1692 0.0914 0.0771 C 0 0 0 0 0 0 2.2958 0.8920 -0.0342 N 0 0 0 0 0 0 3.2391 0.5354 0.0019 H 0 0 0 0 0 0 -1.3599 0.5209 0.0466 C 0 0 0 0 0 0 -1.9151 -0.7083 -0.0295 C 0 0 0 0 0 0 -3.3640 -0.9226 0.0472 C 0 0 0 0 0 0 -4.2038 -0.0249 0.1396 O 0 0 0 0 0 0 -3.6954 -2.2279 -0.0141 N 0 0 0 0 0 0 -2.6696 -3.0480 -0.2361 C 0 0 0 0 0 0 -2.7753 -4.2598 -0.4252 O 0 0 0 0 0 0 -1.1251 -2.2669 -0.2711 S 0 0 0 0 0 0 -5.0902 -2.6929 -0.0064 C 0 0 0 0 0 0 -5.5491 -3.0243 1.4174 C 0 0 0 0 0 0 -4.7684 -2.8985 2.3607 O 0 0 0 0 0 0 -6.8143 -3.4619 1.5291 N 0 0 0 0 0 0 -7.5348 -3.8377 2.6966 C 0 0 0 0 0 0 -8.6892 -4.6441 2.5097 C 0 0 0 0 0 0 -9.4808 -5.0513 3.6075 C 0 0 0 0 0 0 -9.0940 -4.6257 4.8865 C 0 0 0 0 0 0 -7.9824 -3.8337 5.0793 C 0 0 0 0 0 0 -7.1784 -3.4154 4.0068 C 0 0 0 0 0 0 -7.8433 -3.5619 6.4020 O 0 0 0 0 0 0 -8.9056 -4.2190 7.0435 C 0 0 0 0 0 0 -9.6866 -4.8792 6.0804 O 0 0 0 0 0 0 0.1708 5.6438 -0.6059 H 0 0 0 0 0 0 2.6547 5.5303 -0.6204 H 0 0 0 0 0 0 3.7968 3.3322 -0.3572 H 0 0 0 0 0 0 -1.1758 3.5782 -0.3280 H 0 0 0 0 0 0 1.2637 -0.9761 0.2133 H 0 0 0 0 0 0 -2.0346 1.3545 0.1894 H 0 0 0 0 0 0 -5.7548 -1.9362 -0.4266 H 0 0 0 0 0 0 -5.2091 -3.5784 -0.6330 H 0 0 0 0 0 0 -7.3042 -3.5823 0.6579 H 0 0 0 0 0 0 -8.9760 -4.9655 1.5193 H 0 0 0 0 0 0 -10.3559 -5.6688 3.4716 H 0 0 0 0 0 0 -6.3249 -2.7847 4.2040 H 0 0 0 0 0 0 -8.5093 -4.9452 7.7542 H 0 0 0 0 0 0 -9.5180 -3.4902 7.5758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC02143975 > -11.1211 > 5.31575e-05 > 1 > ZINC02143975-2030 $$$$ ZINC02144095 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.2551 -2.4360 4.4186 C 0 0 0 0 0 0 5.9005 -3.7846 4.6937 C 0 0 0 0 0 0 6.3231 -4.0763 6.0071 C 0 0 0 0 0 0 6.9494 -5.3009 6.2994 C 0 0 0 0 0 0 7.1613 -6.2438 5.2781 C 0 0 0 0 0 0 6.7406 -5.9716 3.9601 C 0 0 0 0 0 0 6.0933 -4.7460 3.6664 C 0 0 0 0 0 0 5.7176 -4.4808 2.3262 N 0 0 0 0 0 0 4.4621 -4.3766 1.8684 C 0 0 0 0 0 0 3.4641 -4.4498 2.5864 O 0 0 0 0 0 0 4.3173 -4.1498 0.3611 C 0 0 0 0 0 0 2.9044 -3.9800 -0.0072 N 0 0 0 0 0 0 2.3110 -2.7710 -0.0670 C 0 0 0 0 0 0 2.9013 -1.7244 0.2079 O 0 0 0 0 0 0 0.9175 -2.8541 -0.5145 C 0 0 0 0 0 0 0.1056 -1.7757 -0.5661 C 0 0 0 0 0 0 -1.2948 -1.6979 -1.0302 C 0 0 0 0 0 0 -1.7841 -2.5070 -2.0813 C 0 0 0 0 0 0 -3.1298 -2.4269 -2.4851 C 0 0 0 0 0 0 -4.0069 -1.5372 -1.8403 C 0 0 0 0 0 0 -3.5351 -0.7246 -0.7933 C 0 0 0 0 0 0 -2.1869 -0.8040 -0.3894 C 0 0 0 0 0 0 -1.7492 -0.0125 0.6330 O 0 0 0 0 0 0 -3.7020 -3.4182 -3.7745 Cl 0 0 0 0 0 0 0.5408 -4.5379 -0.8875 S 0 0 0 0 0 0 2.1541 -4.9881 -0.4488 C 0 0 0 0 0 0 2.5480 -6.1480 -0.5705 O 0 0 0 0 0 0 6.9705 -7.0135 2.8786 C 0 0 0 0 0 0 4.1730 -2.5455 4.3437 H 0 0 0 0 0 0 5.4668 -1.7251 5.2171 H 0 0 0 0 0 0 5.6237 -2.0060 3.4875 H 0 0 0 0 0 0 6.1709 -3.3577 6.7991 H 0 0 0 0 0 0 7.2694 -5.5160 7.3086 H 0 0 0 0 0 0 7.6449 -7.1801 5.5154 H 0 0 0 0 0 0 6.4555 -4.5057 1.6428 H 0 0 0 0 0 0 4.7627 -4.9942 -0.1673 H 0 0 0 0 0 0 4.9010 -3.2735 0.0748 H 0 0 0 0 0 0 0.5273 -0.8237 -0.2698 H 0 0 0 0 0 0 -1.1309 -3.1833 -2.6093 H 0 0 0 0 0 0 -5.0394 -1.4781 -2.1519 H 0 0 0 0 0 0 -4.2184 -0.0448 -0.3063 H 0 0 0 0 0 0 -2.4187 0.5292 1.0209 H 0 0 0 0 0 0 7.6454 -6.6288 2.1143 H 0 0 0 0 0 0 7.4086 -7.9237 3.2884 H 0 0 0 0 0 0 6.0251 -7.2831 2.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02144095 > -39.9862 > 0.000103621 > 1 > ZINC02144095-2031 $$$$ ZINC02144140 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.7100 11.4889 8.0695 C 0 0 0 0 0 0 5.2305 11.1568 7.8487 C 0 0 0 0 0 0 4.9855 10.5376 6.4866 C 0 0 0 0 0 0 5.0496 9.1397 6.3216 C 0 0 0 0 0 0 4.8250 8.5620 5.0572 C 0 0 0 0 0 0 4.5263 9.3791 3.9402 C 0 0 0 0 0 0 4.4781 10.7794 4.1102 C 0 0 0 0 0 0 4.7026 11.3560 5.3751 C 0 0 0 0 0 0 4.3089 8.8741 2.6290 N 0 0 0 0 0 0 3.9672 7.6344 2.2404 C 0 0 0 0 0 0 3.7551 6.6940 3.0062 O 0 0 0 0 0 0 3.8263 7.4352 0.7277 C 0 0 0 0 0 0 3.3548 6.0773 0.4179 N 0 0 0 0 0 0 2.0490 5.7805 0.2637 C 0 0 0 0 0 0 1.1534 6.6165 0.3989 O 0 0 0 0 0 0 1.8327 4.3771 -0.0995 C 0 0 0 0 0 0 0.5979 3.8427 -0.2232 C 0 0 0 0 0 0 0.2235 2.4741 -0.6213 C 0 0 0 0 0 0 -0.9345 1.9065 -0.0480 C 0 0 0 0 0 0 -1.3280 0.5938 -0.3712 C 0 0 0 0 0 0 -0.5648 -0.1686 -1.2727 C 0 0 0 0 0 0 0.5926 0.3850 -1.8521 C 0 0 0 0 0 0 0.9843 1.6983 -1.5261 C 0 0 0 0 0 0 -0.9548 -1.4380 -1.5786 O 0 0 0 0 0 0 3.4021 3.5887 -0.2746 S 0 0 0 0 0 0 4.1873 5.0804 0.1210 C 0 0 0 0 0 0 5.4137 5.1806 0.0972 O 0 0 0 0 0 0 7.3273 10.5924 8.0038 H 0 0 0 0 0 0 7.0697 12.1969 7.3223 H 0 0 0 0 0 0 6.8681 11.9318 9.0529 H 0 0 0 0 0 0 4.6267 12.0597 7.9482 H 0 0 0 0 0 0 4.8833 10.4714 8.6231 H 0 0 0 0 0 0 5.2758 8.5015 7.1633 H 0 0 0 0 0 0 4.8960 7.4884 4.9676 H 0 0 0 0 0 0 4.2619 11.4269 3.2734 H 0 0 0 0 0 0 4.6584 12.4293 5.4889 H 0 0 0 0 0 0 4.3751 9.5529 1.8889 H 0 0 0 0 0 0 4.7905 7.6317 0.2558 H 0 0 0 0 0 0 3.1391 8.1839 0.3303 H 0 0 0 0 0 0 -0.2435 4.5029 -0.0562 H 0 0 0 0 0 0 -1.5292 2.4751 0.6524 H 0 0 0 0 0 0 -2.2159 0.1704 0.0756 H 0 0 0 0 0 0 1.1866 -0.1855 -2.5506 H 0 0 0 0 0 0 1.8632 2.1044 -2.0012 H 0 0 0 0 0 0 -0.3815 -1.8796 -2.1853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02144140 > -35.4006 > 0.00011566 > 1 > ZINC02144140-2032 $$$$ ZINC02144403 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.9948 0.6020 3.2689 C 0 0 0 0 0 0 -1.6029 1.5133 2.0946 C 0 0 0 0 0 0 -0.3406 1.0866 1.4416 N 0 3 0 0 0 0 -0.2497 0.3684 0.2237 C 0 0 0 0 0 0 1.0765 0.1418 -0.0808 C 0 0 0 0 0 0 2.1852 0.7830 1.0780 S 0 0 0 0 0 0 0.8519 1.3757 2.0148 C 0 0 0 0 0 0 0.9528 2.0540 3.1682 N 0 0 0 0 0 0 2.0822 2.4855 3.7568 C 0 0 0 0 0 0 3.0051 1.5630 4.3015 C 0 0 0 0 0 0 4.1795 2.0250 4.9277 C 0 0 0 0 0 0 4.4251 3.4088 5.0182 C 0 0 0 0 0 0 3.5106 4.3341 4.4806 C 0 0 0 0 0 0 2.3357 3.8722 3.8530 C 0 0 0 0 0 0 5.9023 4.0012 5.8407 S 0 0 0 0 0 0 6.7973 2.8700 6.1209 O 0 0 0 0 0 0 6.3827 5.1960 5.1329 O 0 0 0 0 0 0 5.3733 4.5786 7.3740 N 0 0 0 0 0 0 4.4817 4.0545 8.2240 C 0 0 0 0 0 0 4.4203 4.4266 9.5921 C 0 0 0 0 0 0 3.3791 3.6806 10.0696 C 0 0 0 0 0 0 2.8383 2.9332 9.0700 O 0 0 0 0 0 0 3.5471 3.1837 7.8901 N 0 0 0 0 0 0 2.7556 3.5454 11.4158 C 0 0 0 0 0 0 -1.3678 -0.1143 -0.7101 C 0 0 0 0 0 0 -0.8272 -1.0144 -1.8479 C 0 0 0 0 0 0 -2.4072 -0.9717 0.0417 C 0 0 0 0 0 0 -2.0457 1.0871 -1.4004 C 0 0 0 0 0 0 -2.0938 -0.4370 2.9530 H 0 0 0 0 0 0 -1.2684 0.6272 4.0805 H 0 0 0 0 0 0 -2.9569 0.9044 3.6853 H 0 0 0 0 0 0 -1.5076 2.5498 2.4207 H 0 0 0 0 0 0 -2.4068 1.5405 1.3684 H 0 0 0 0 0 0 1.4906 -0.3711 -0.9366 H 0 0 0 0 0 0 0.1119 2.4749 3.5348 H 0 0 0 0 0 0 2.8196 0.4984 4.2648 H 0 0 0 0 0 0 4.8855 1.3305 5.3622 H 0 0 0 0 0 0 3.7191 5.3920 4.5639 H 0 0 0 0 0 0 1.6422 4.5977 3.4501 H 0 0 0 0 0 0 6.0148 5.2385 7.7771 H 0 0 0 0 0 0 5.0384 5.1162 10.1465 H 0 0 0 0 0 0 1.7057 3.8367 11.3861 H 0 0 0 0 0 0 2.8100 2.5136 11.7634 H 0 0 0 0 0 0 3.2613 4.1753 12.1476 H 0 0 0 0 0 0 -0.3213 -1.9005 -1.4617 H 0 0 0 0 0 0 -1.6363 -1.3728 -2.4867 H 0 0 0 0 0 0 -0.1380 -0.4835 -2.5057 H 0 0 0 0 0 0 -2.9924 -0.4161 0.7681 H 0 0 0 0 0 0 -3.1338 -1.4043 -0.6476 H 0 0 0 0 0 0 -1.9316 -1.8008 0.5669 H 0 0 0 0 0 0 -1.3260 1.6648 -1.9816 H 0 0 0 0 0 0 -2.8231 0.7570 -2.0912 H 0 0 0 0 0 0 -2.5214 1.7793 -0.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M CHG 1 3 1 M END > ZINC02144403 > -14.5259 > 0.000148141 > 1 > ZINC02144403-2033 $$$$ ZINC02145502 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.8206 -0.9655 -0.5391 C 0 0 0 0 0 0 -1.4742 0.3214 0.1849 C 0 0 0 0 0 0 -1.7456 1.5616 -0.4300 C 0 0 0 0 0 0 -1.4309 2.7633 0.2294 C 0 0 0 0 0 0 -0.8434 2.7275 1.5065 C 0 0 0 0 0 0 -0.5704 1.4923 2.1244 C 0 0 0 0 0 0 -0.8837 0.2748 1.4686 C 0 0 0 0 0 0 -0.6454 -0.9707 2.0085 O 0 0 0 0 0 0 -0.0787 -1.0446 3.3188 C 0 0 0 0 0 0 0.0816 -2.5109 3.7254 C 0 0 0 0 0 0 0.5395 -2.7664 4.8368 O 0 0 0 0 0 0 -0.3109 -3.3949 2.7831 N 0 0 0 0 0 0 -0.3431 -4.7558 2.7492 C 0 0 0 0 0 0 0.1361 -5.8324 3.9426 S 0 0 0 0 0 0 -0.8204 -5.1170 1.5248 N 0 0 0 0 0 0 -1.1308 -6.4125 1.0303 C 0 0 0 0 0 0 -0.6419 -6.7721 -0.2445 C 0 0 0 0 0 0 -0.9759 -8.0204 -0.8061 C 0 0 0 0 0 0 -1.8145 -8.9024 -0.0978 C 0 0 0 0 0 0 -2.3222 -8.5474 1.1659 C 0 0 0 0 0 0 -1.9892 -7.2979 1.7255 C 0 0 0 0 0 0 -2.2713 -10.4808 -0.8167 S 0 0 0 0 0 0 -1.5947 -10.6393 -2.1125 O 0 0 0 0 0 0 -2.1565 -11.5240 0.2123 O 0 0 0 0 0 0 -3.9458 -10.3186 -1.1313 N 0 0 0 0 0 0 -4.5301 -9.3033 -1.8798 C 0 0 0 0 0 0 -3.9618 -8.2494 -2.1516 O 0 0 0 0 0 0 -5.9498 -9.5804 -2.3542 C 0 0 0 0 0 0 -2.5158 -1.5576 0.0562 H 0 0 0 0 0 0 -2.2860 -0.7685 -1.5052 H 0 0 0 0 0 0 -0.9196 -1.5543 -0.7112 H 0 0 0 0 0 0 -2.1969 1.5989 -1.4111 H 0 0 0 0 0 0 -1.6400 3.7119 -0.2444 H 0 0 0 0 0 0 -0.6009 3.6501 2.0139 H 0 0 0 0 0 0 -0.1183 1.5123 3.1041 H 0 0 0 0 0 0 0.9031 -0.5694 3.3430 H 0 0 0 0 0 0 -0.7233 -0.5509 4.0477 H 0 0 0 0 0 0 -0.6523 -2.9010 1.9743 H 0 0 0 0 0 0 -0.8843 -4.3918 0.8301 H 0 0 0 0 0 0 -0.0031 -6.1003 -0.7990 H 0 0 0 0 0 0 -0.6059 -8.3020 -1.7813 H 0 0 0 0 0 0 -2.9648 -9.2351 1.6955 H 0 0 0 0 0 0 -2.3916 -7.0273 2.6915 H 0 0 0 0 0 0 -4.4209 -11.2015 -0.9739 H 0 0 0 0 0 0 -6.6103 -9.7597 -1.5061 H 0 0 0 0 0 0 -6.3344 -8.7258 -2.9115 H 0 0 0 0 0 0 -5.9696 -10.4506 -3.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02145502 > -27.792 > 4.93541e-05 > 1 > ZINC02145502-2034 $$$$ ZINC02150273 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9171 5.1761 1.3539 C 0 0 0 0 0 0 3.5091 4.5592 0.0713 C 0 0 0 0 0 0 5.0248 4.8547 0.0656 C 0 0 0 0 0 0 2.8930 5.2515 -1.1604 C 0 0 0 0 0 0 3.1898 3.0531 0.0292 C 0 0 0 0 0 0 1.8415 2.6285 0.0293 C 0 0 0 0 0 0 1.5096 1.2612 -0.0082 C 0 0 0 0 0 0 2.5203 0.2766 -0.0471 C 0 0 0 0 0 0 3.8722 0.6938 -0.0474 C 0 0 0 0 0 0 4.2009 2.0632 -0.0098 C 0 0 0 0 0 0 2.1323 -1.1596 -0.0861 C 0 0 0 0 0 0 0.9618 -1.5582 -0.0839 O 0 0 0 0 0 0 3.1961 -2.0025 -0.1254 O 0 0 0 0 0 0 2.7428 -3.3024 -0.1584 N 0 0 0 0 0 0 3.6214 -4.3229 -0.2064 C 0 0 0 0 0 0 5.5965 -4.8749 -0.2550 H 0 0 0 0 0 0 3.1068 -5.7377 -0.2508 C 0 0 0 0 0 0 4.1643 -6.8284 -0.2034 C 0 0 0 0 0 0 4.5654 -7.4906 -1.3832 C 0 0 0 0 0 0 5.5689 -8.4787 -1.3339 C 0 0 0 0 0 0 6.1899 -8.8142 -0.1104 C 0 0 0 0 0 0 5.7753 -8.1523 1.0674 C 0 0 0 0 0 0 4.7693 -7.1685 1.0243 C 0 0 0 0 0 0 7.2428 -9.8390 -0.0627 C 0 0 0 0 0 0 7.5008 -10.8419 -0.9596 C 0 0 0 0 0 0 8.8606 -11.7426 -0.4075 S 0 0 0 0 0 0 9.0559 -10.7934 0.9548 N 0 0 0 0 0 0 8.1577 -9.8526 1.0082 N 0 0 0 0 0 0 3.3208 4.6945 2.2453 H 0 0 0 0 0 0 3.1452 6.2402 1.4263 H 0 0 0 0 0 0 1.8322 5.0812 1.3953 H 0 0 0 0 0 0 5.5080 4.4731 -0.8346 H 0 0 0 0 0 0 5.2178 5.9279 0.0959 H 0 0 0 0 0 0 5.5249 4.4203 0.9320 H 0 0 0 0 0 0 1.8074 5.1587 -1.1865 H 0 0 0 0 0 0 3.1202 6.3182 -1.1731 H 0 0 0 0 0 0 3.2791 4.8245 -2.0866 H 0 0 0 0 0 0 1.0433 3.3561 0.0587 H 0 0 0 0 0 0 0.4656 0.9785 -0.0065 H 0 0 0 0 0 0 4.6819 -0.0190 -0.0758 H 0 0 0 0 0 0 5.2463 2.3313 -0.0114 H 0 0 0 0 0 0 1.7237 -3.3592 -0.1416 H 0 0 0 0 0 0 2.4234 -5.8918 0.5866 H 0 0 0 0 0 0 2.5061 -5.8652 -1.1534 H 0 0 0 0 0 0 4.1127 -7.2528 -2.3363 H 0 0 0 0 0 0 5.8688 -8.9746 -2.2463 H 0 0 0 0 0 0 6.2292 -8.4063 2.0163 H 0 0 0 0 0 0 4.4723 -6.6852 1.9452 H 0 0 0 0 0 0 6.9936 -11.1093 -1.8726 H 0 0 0 0 0 0 4.9513 -4.0891 -0.2309 N 0 3 0 0 0 0 5.3290 -3.1499 -0.2070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 17 1 0 0 0 15 50 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02150273 > 32.1506 > 7.39541e-05 > 1 > ZINC02150273-2035 $$$$ ZINC02155030 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.9817 -0.1583 1.8680 C 0 0 0 0 0 0 6.1754 1.1221 1.6195 C 0 0 0 0 0 0 5.8880 1.3617 0.1304 C 0 0 0 0 0 0 5.1013 2.6181 -0.1150 C 0 0 0 0 0 0 3.7539 2.8412 -0.2341 C 0 0 0 0 0 0 3.6075 4.2429 -0.4076 C 0 0 0 0 0 0 4.7738 4.8549 -0.3820 N 0 0 0 0 0 0 5.6922 3.8728 -0.2171 N 0 0 0 0 0 0 7.0582 4.2218 -0.1368 C 0 0 0 0 0 0 7.4997 5.0822 0.8899 C 0 0 0 0 0 0 8.8612 5.4328 0.9817 C 0 0 0 0 0 0 9.7825 4.9299 0.0423 C 0 0 0 0 0 0 9.3420 4.0823 -0.9931 C 0 0 0 0 0 0 7.9806 3.7314 -1.0854 C 0 0 0 0 0 0 2.6578 1.8553 -0.1749 C 0 0 0 0 0 0 2.8102 0.6407 -0.0049 O 0 0 0 0 0 0 1.4372 2.4312 -0.3240 O 0 0 0 0 0 0 0.4666 1.4537 -0.2452 N 0 0 0 0 0 0 -0.8342 1.7707 -0.2263 C 0 0 0 0 0 0 -2.1506 3.3324 -0.3709 H 0 0 0 0 0 0 -1.8618 0.7302 -0.1231 C 0 0 0 0 0 0 -1.7725 -0.4471 -0.9036 C 0 0 0 0 0 0 -2.7662 -1.4437 -0.8002 C 0 0 0 0 0 0 -3.8520 -1.2746 0.0806 C 0 0 0 0 0 0 -3.9452 -0.1051 0.8593 C 0 0 0 0 0 0 -2.9560 0.8960 0.7588 C 0 0 0 0 0 0 -5.0619 -2.4941 0.2045 Cl 0 0 0 0 0 0 7.1702 -0.2986 2.9330 H 0 0 0 0 0 0 6.4508 -1.0397 1.5070 H 0 0 0 0 0 0 7.9492 -0.1199 1.3658 H 0 0 0 0 0 0 6.7228 1.9739 2.0266 H 0 0 0 0 0 0 5.2352 1.0687 2.1696 H 0 0 0 0 0 0 5.3586 0.5039 -0.2823 H 0 0 0 0 0 0 6.8295 1.3946 -0.4157 H 0 0 0 0 0 0 2.7112 4.8323 -0.5343 H 0 0 0 0 0 0 6.7901 5.4737 1.6042 H 0 0 0 0 0 0 9.1975 6.0916 1.7694 H 0 0 0 0 0 0 10.8264 5.2023 0.1107 H 0 0 0 0 0 0 10.0484 3.7077 -1.7201 H 0 0 0 0 0 0 7.6448 3.0943 -1.8901 H 0 0 0 0 0 0 0.8686 0.5262 -0.0996 H 0 0 0 0 0 0 -0.9574 -0.5971 -1.5992 H 0 0 0 0 0 0 -2.7052 -2.3432 -1.3983 H 0 0 0 0 0 0 -4.7807 0.0157 1.5360 H 0 0 0 0 0 0 -3.0435 1.7807 1.3757 H 0 0 0 0 0 0 -1.1808 3.0595 -0.3043 N 0 3 0 0 0 0 -0.4563 3.7606 -0.3745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 21 1 0 0 0 19 46 2 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02155030 > 0.968108 > 7.89547e-05 > 1 > ZINC02155030-2036 $$$$ ZINC02163382 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.8419 -1.5268 -6.4358 C 0 0 0 0 0 0 9.9731 -1.7032 -7.2568 C 0 0 0 0 0 0 10.6870 -2.9155 -7.2246 C 0 0 0 0 0 0 10.2673 -3.9558 -6.3754 C 0 0 0 0 0 0 9.1363 -3.7830 -5.5538 C 0 0 0 0 0 0 8.4295 -2.5578 -5.5651 C 0 0 0 0 0 0 7.2533 -2.3588 -4.7935 N 0 0 0 0 0 0 7.0676 -2.5521 -3.4600 C 0 0 0 0 0 0 8.2512 -2.9724 -2.3542 S 0 0 0 0 0 0 5.7518 -2.3440 -3.1842 N 0 0 0 0 0 0 5.0943 -2.3417 -1.9243 C 0 0 0 0 0 0 5.5497 -1.5556 -0.8385 C 0 0 0 0 0 0 4.8386 -1.5464 0.3779 C 0 0 0 0 0 0 3.6558 -2.2995 0.5001 C 0 0 0 0 0 0 3.1863 -3.0724 -0.5792 C 0 0 0 0 0 0 3.9004 -3.0844 -1.7942 C 0 0 0 0 0 0 2.7410 -2.2780 2.0415 S 0 0 0 0 0 0 3.6706 -1.9438 3.1303 O 0 0 0 0 0 0 1.9130 -3.4914 2.1058 O 0 0 0 0 0 0 1.6647 -0.9299 1.8499 N 0 0 0 0 0 0 0.4592 -1.0657 1.0092 C 0 0 0 0 0 0 0.6442 -0.3776 -0.3553 C 0 0 0 0 0 0 1.0808 1.0825 -0.1855 C 0 0 0 0 0 0 2.3614 1.1457 0.6557 C 0 0 0 0 0 0 2.1731 0.4465 2.0145 C 0 0 0 0 0 0 11.7709 -3.0828 -8.0168 F 0 0 0 0 0 0 8.3056 -0.5900 -6.4716 H 0 0 0 0 0 0 10.2984 -0.9108 -7.9142 H 0 0 0 0 0 0 10.8146 -4.8864 -6.3566 H 0 0 0 0 0 0 8.8216 -4.5934 -4.9119 H 0 0 0 0 0 0 6.5010 -1.9134 -5.2917 H 0 0 0 0 0 0 5.1325 -2.3048 -3.9763 H 0 0 0 0 0 0 6.4508 -0.9652 -0.9266 H 0 0 0 0 0 0 5.1896 -0.9641 1.2175 H 0 0 0 0 0 0 2.2806 -3.6501 -0.4648 H 0 0 0 0 0 0 3.5323 -3.6813 -2.6160 H 0 0 0 0 0 0 -0.3821 -0.6180 1.5395 H 0 0 0 0 0 0 0.2068 -2.1185 0.8770 H 0 0 0 0 0 0 -0.2884 -0.4232 -0.9190 H 0 0 0 0 0 0 1.3841 -0.9155 -0.9476 H 0 0 0 0 0 0 1.2449 1.5446 -1.1593 H 0 0 0 0 0 0 0.2887 1.6513 0.3034 H 0 0 0 0 0 0 3.1826 0.6843 0.1081 H 0 0 0 0 0 0 2.6503 2.1852 0.8150 H 0 0 0 0 0 0 1.4613 1.0053 2.6231 H 0 0 0 0 0 0 3.1089 0.4399 2.5749 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02163382 > 8.53972 > 6.6347e-05 > 1 > ZINC02163382-2037 $$$$ ZINC02168967 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.5075 -3.3947 -2.4432 C 0 0 0 0 0 0 -2.5169 -2.6345 -1.5531 C 0 0 0 0 0 0 -2.6866 -1.1109 -1.6494 C 0 0 0 0 0 0 -1.6981 -0.3471 -0.7608 C 0 0 0 0 0 0 -1.9357 1.0436 -0.9213 O 0 0 0 0 0 0 -1.1685 1.9277 -0.1954 C 0 0 0 0 0 0 -0.1251 1.5461 0.6836 C 0 0 0 0 0 0 0.6021 2.5222 1.3909 C 0 0 0 0 0 0 0.3043 3.8876 1.2233 C 0 0 0 0 0 0 -0.7224 4.2857 0.3355 C 0 0 0 0 0 0 -1.4574 3.2971 -0.3535 C 0 0 0 0 0 0 -1.0676 5.7348 0.1446 C 0 0 0 0 0 0 -2.2415 6.0621 -0.0180 O 0 0 0 0 0 0 0.0174 6.5375 0.1107 N 0 0 0 0 0 0 0.1545 7.8875 -0.0117 C 0 0 0 0 0 0 -1.0515 9.0473 -0.1382 S 0 0 0 0 0 0 1.4916 8.1454 -0.0424 N 0 0 0 0 0 0 2.1900 9.3835 -0.1659 C 0 0 0 0 0 0 1.9023 10.4670 0.6983 C 0 0 0 0 0 0 2.6273 11.6687 0.6111 C 0 0 0 0 0 0 3.6699 11.7929 -0.3225 C 0 0 0 0 0 0 3.9885 10.7120 -1.1654 C 0 0 0 0 0 0 3.2595 9.5001 -1.1016 C 0 0 0 0 0 0 3.6615 8.3558 -1.9972 C 0 0 0 0 0 0 3.6157 7.1860 -1.6231 O 0 0 0 0 0 0 4.0111 8.6743 -3.2376 N 0 0 0 0 0 0 -4.5387 -3.1740 -2.1652 H 0 0 0 0 0 0 -3.3800 -3.1293 -3.4932 H 0 0 0 0 0 0 -3.3641 -4.4720 -2.3542 H 0 0 0 0 0 0 -1.4988 -2.9079 -1.8335 H 0 0 0 0 0 0 -2.6473 -2.9524 -0.5177 H 0 0 0 0 0 0 -3.7042 -0.8361 -1.3685 H 0 0 0 0 0 0 -2.5568 -0.7913 -2.6841 H 0 0 0 0 0 0 -0.6749 -0.5912 -1.0510 H 0 0 0 0 0 0 -1.8383 -0.6365 0.2821 H 0 0 0 0 0 0 0.1318 0.5095 0.8390 H 0 0 0 0 0 0 1.3861 2.2190 2.0701 H 0 0 0 0 0 0 0.8593 4.6181 1.7948 H 0 0 0 0 0 0 -2.2582 3.5926 -1.0179 H 0 0 0 0 0 0 0.8683 6.0111 0.1917 H 0 0 0 0 0 0 2.0993 7.3544 -0.2134 H 0 0 0 0 0 0 1.1171 10.3852 1.4363 H 0 0 0 0 0 0 2.3857 12.4911 1.2688 H 0 0 0 0 0 0 4.2341 12.7130 -0.3809 H 0 0 0 0 0 0 4.8161 10.8167 -1.8515 H 0 0 0 0 0 0 3.9642 9.6345 -3.5367 H 0 0 0 0 0 0 4.2549 7.9315 -3.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02168967 > 3.11471 > 5.60144e-05 > 1 > ZINC02168967-2038 $$$$ ZINC02169070 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.7294 8.0624 0.1042 C 0 0 0 0 0 0 2.4522 7.6881 1.5505 C 0 0 0 0 0 0 2.8207 8.5878 2.5734 C 0 0 0 0 0 0 2.5818 8.2699 3.9227 C 0 0 0 0 0 0 1.9675 7.0500 4.2565 C 0 0 0 0 0 0 1.5956 6.1473 3.2429 C 0 0 0 0 0 0 1.8432 6.4516 1.8822 C 0 0 0 0 0 0 1.4595 5.5850 0.8214 N 0 0 0 0 0 0 1.2773 4.2546 0.8364 C 0 0 0 0 0 0 1.4382 3.5378 1.8244 O 0 0 0 0 0 0 0.8574 3.6323 -0.4990 C 0 0 0 0 0 0 1.0114 2.1706 -0.4654 N 0 0 0 0 0 0 -0.0087 1.3347 -0.1860 C 0 0 0 0 0 0 -1.1430 1.7299 0.0903 O 0 0 0 0 0 0 0.3838 -0.0748 -0.2721 C 0 0 0 0 0 0 -0.4564 -1.0817 0.0531 C 0 0 0 0 0 0 -0.2210 -2.5342 -0.0266 C 0 0 0 0 0 0 -0.8246 -3.3649 0.9411 C 0 0 0 0 0 0 -0.6150 -4.7584 0.9319 C 0 0 0 0 0 0 0.2106 -5.3495 -0.0544 C 0 0 0 0 0 0 0.8102 -4.5183 -1.0186 C 0 0 0 0 0 0 0.6026 -3.1272 -1.0091 C 0 0 0 0 0 0 1.5987 -5.0899 -1.9691 O 0 0 0 0 0 0 0.4779 -6.6996 -0.1490 O 0 0 0 0 0 0 -0.1087 -7.5622 0.8148 C 0 0 0 0 0 0 2.0669 -0.1643 -0.7973 S 0 0 0 0 0 0 2.1319 1.5649 -0.8552 C 0 0 0 0 0 0 3.1393 2.1552 -1.2457 O 0 0 0 0 0 0 1.7961 8.1660 -0.4494 H 0 0 0 0 0 0 3.2659 9.0091 0.0347 H 0 0 0 0 0 0 3.3421 7.2991 -0.3768 H 0 0 0 0 0 0 3.2914 9.5293 2.3299 H 0 0 0 0 0 0 2.8674 8.9623 4.7015 H 0 0 0 0 0 0 1.7771 6.8039 5.2909 H 0 0 0 0 0 0 1.1122 5.2259 3.5320 H 0 0 0 0 0 0 1.3801 6.0227 -0.0807 H 0 0 0 0 0 0 1.4529 4.0634 -1.3055 H 0 0 0 0 0 0 -0.1761 3.9152 -0.7048 H 0 0 0 0 0 0 -1.4544 -0.8080 0.3704 H 0 0 0 0 0 0 -1.4526 -2.9326 1.7072 H 0 0 0 0 0 0 -1.0974 -5.3502 1.6940 H 0 0 0 0 0 0 1.0672 -2.5338 -1.7808 H 0 0 0 0 0 0 1.6211 -6.0250 -1.8144 H 0 0 0 0 0 0 0.2208 -7.3146 1.8248 H 0 0 0 0 0 0 -1.1982 -7.5269 0.7709 H 0 0 0 0 0 0 0.1955 -8.5891 0.6120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02169070 > -35.3918 > 6.42335e-05 > 1 > ZINC02169070-2039 $$$$ ZINC02179578 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.6513 5.7383 4.0308 C 0 0 0 0 0 0 0.7555 5.2026 3.8586 C 0 0 0 0 0 0 1.4764 4.7120 4.9645 C 0 0 0 0 0 0 2.7829 4.2181 4.7895 C 0 0 0 0 0 0 3.3760 4.1994 3.5093 C 0 0 0 0 0 0 2.6511 4.6832 2.3941 C 0 0 0 0 0 0 1.3496 5.1983 2.5822 C 0 0 0 0 0 0 3.2004 4.6376 1.1671 N 0 0 0 0 0 0 2.4166 4.3463 -0.3396 S 0 0 0 0 0 0 3.4683 3.8327 -1.2282 O 0 0 0 0 0 0 1.7042 5.5922 -0.6613 O 0 0 0 0 0 0 1.2293 3.0451 0.0396 C 0 0 0 0 0 0 -0.1401 3.3818 0.0292 C 0 0 0 0 0 0 -1.1213 2.4204 0.3511 C 0 0 0 0 0 0 -0.7159 1.1095 0.6905 C 0 0 0 0 0 0 0.6520 0.7711 0.7033 C 0 0 0 0 0 0 1.6331 1.7327 0.3867 C 0 0 0 0 0 0 3.2938 1.2597 0.4799 Cl 0 0 0 0 0 0 -2.5655 2.8227 0.3887 C 0 0 0 0 0 0 -2.8980 3.9506 0.7430 O 0 0 0 0 0 0 -3.4341 1.8987 -0.0354 N 0 0 0 0 0 0 -4.8727 2.1022 -0.0832 C 0 0 0 0 0 0 -5.5498 0.9188 -0.7402 C 0 0 0 0 0 0 -6.4416 0.1235 -0.1307 C 0 0 0 0 0 0 4.7823 3.6472 3.3484 C 0 0 0 0 0 0 -0.6440 6.8283 4.0120 H 0 0 0 0 0 0 -1.2966 5.3864 3.2242 H 0 0 0 0 0 0 -1.0873 5.4138 4.9759 H 0 0 0 0 0 0 1.0343 4.7163 5.9506 H 0 0 0 0 0 0 3.3257 3.8490 5.6474 H 0 0 0 0 0 0 0.7927 5.5973 1.7466 H 0 0 0 0 0 0 4.1731 4.3840 1.1368 H 0 0 0 0 0 0 -0.4379 4.3930 -0.2120 H 0 0 0 0 0 0 -1.4456 0.3628 0.9702 H 0 0 0 0 0 0 0.9566 -0.2282 0.9787 H 0 0 0 0 0 0 -3.0687 1.0125 -0.3433 H 0 0 0 0 0 0 -5.2553 2.2512 0.9284 H 0 0 0 0 0 0 -5.1040 3.0057 -0.6509 H 0 0 0 0 0 0 -5.2883 0.7252 -1.7715 H 0 0 0 0 0 0 -6.8971 -0.7054 -0.6532 H 0 0 0 0 0 0 -6.7321 0.2870 0.8973 H 0 0 0 0 0 0 5.4479 4.4127 2.9488 H 0 0 0 0 0 0 5.1911 3.3139 4.3024 H 0 0 0 0 0 0 4.7825 2.7945 2.6689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02179578 > -18.7333 > 0.000194465 > 1 > ZINC02179578-2040 $$$$ ZINC02181050 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.3616 11.5510 0.0292 C 0 0 0 0 0 0 -6.7671 10.1706 0.0025 C 0 0 0 0 0 0 -7.5094 9.0142 -0.0833 C 0 0 0 0 0 0 -6.4953 7.5917 -0.0891 S 0 0 0 0 0 0 -5.0550 8.5577 0.0247 C 0 0 0 0 0 0 -5.3618 9.8909 0.0633 C 0 0 0 0 0 0 -4.2126 10.8345 0.1613 C 0 0 0 0 0 0 -4.3543 12.0611 0.1934 O 0 0 0 0 0 0 -2.9943 10.2347 0.2107 N 0 0 0 0 0 0 -2.8205 8.8195 0.1515 C 0 0 0 0 0 0 -3.8097 7.9732 0.0631 N 0 0 0 0 0 0 -1.0656 8.3141 0.2010 S 0 0 0 0 0 0 -1.2502 6.5055 0.1293 C 0 0 0 0 0 0 0.0853 5.7565 0.1158 C 0 0 0 0 0 0 1.1472 6.3809 0.1193 O 0 0 0 0 0 0 0.0274 4.2645 0.0949 C 0 0 0 0 0 0 1.2333 3.5288 0.1016 C 0 0 0 0 0 0 1.2170 2.1206 0.0805 C 0 0 0 0 0 0 -0.0015 1.4084 0.0526 C 0 0 0 0 0 0 -1.2053 2.1459 0.0458 C 0 0 0 0 0 0 -1.1968 3.5547 0.0657 C 0 0 0 0 0 0 -0.0165 -0.0668 0.0301 C 0 0 0 0 0 0 0.8927 -0.7882 -0.7768 C 0 0 0 0 0 0 0.8803 -2.1966 -0.8012 C 0 0 0 0 0 0 -0.0453 -2.9060 -0.0142 C 0 0 0 0 0 0 -0.9565 -2.2028 0.7949 C 0 0 0 0 0 0 -0.9403 -0.7944 0.8146 C 0 0 0 0 0 0 -1.8835 11.0848 0.3274 N 0 0 0 0 0 0 -8.9943 8.8752 -0.1654 C 0 0 0 0 0 0 -7.0052 12.1469 -0.8113 H 0 0 0 0 0 0 -8.4497 11.5389 -0.0207 H 0 0 0 0 0 0 -7.0854 12.0783 0.9427 H 0 0 0 0 0 0 -1.8092 6.2449 -0.7691 H 0 0 0 0 0 0 -1.8331 6.1799 0.9906 H 0 0 0 0 0 0 2.1843 4.0437 0.1255 H 0 0 0 0 0 0 2.1545 1.5839 0.0959 H 0 0 0 0 0 0 -2.1517 1.6254 0.0140 H 0 0 0 0 0 0 -2.1481 4.0657 0.0551 H 0 0 0 0 0 0 1.6038 -0.2580 -1.3935 H 0 0 0 0 0 0 1.5808 -2.7317 -1.4259 H 0 0 0 0 0 0 -0.0561 -3.9864 -0.0310 H 0 0 0 0 0 0 -1.6673 -2.7431 1.4033 H 0 0 0 0 0 0 -1.6399 -0.2697 1.4485 H 0 0 0 0 0 0 -1.3488 11.0520 -0.5376 H 0 0 0 0 0 0 -2.2425 12.0340 0.4410 H 0 0 0 0 0 0 -9.3830 9.3830 -1.0482 H 0 0 0 0 0 0 -9.2904 7.8277 -0.2264 H 0 0 0 0 0 0 -9.4731 9.3057 0.7142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02181050 > 28.3513 > 0.000132263 > 1 > ZINC02181050-2041 $$$$ ZINC02184388 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.1671 9.0465 1.4641 C 0 0 0 0 0 0 1.9051 7.6750 1.0245 N 0 0 0 0 0 0 2.7411 6.6364 1.1116 C 0 0 0 0 0 0 3.8792 6.6391 1.5801 O 0 0 0 0 0 0 1.9819 5.5481 0.5344 C 0 0 0 0 0 0 2.4638 4.2884 0.4501 C 0 0 0 0 0 0 1.8356 3.0801 -0.1254 C 0 0 0 0 0 0 0.7392 3.1184 -1.0199 C 0 0 0 0 0 0 0.1707 1.9274 -1.5135 C 0 0 0 0 0 0 0.6873 0.6808 -1.1143 C 0 0 0 0 0 0 1.7725 0.6284 -0.2221 C 0 0 0 0 0 0 2.3393 1.8200 0.2682 C 0 0 0 0 0 0 2.2710 -0.5684 0.1669 F 0 0 0 0 0 0 0.7348 6.0030 0.1407 N 0 0 0 0 0 0 0.7164 7.2542 0.4393 C 0 0 0 0 0 0 -0.5774 8.5155 0.2284 S 0 0 0 0 0 0 -1.8641 7.5100 -0.5755 C 0 0 0 0 0 0 -3.1405 8.2719 -0.9284 C 0 0 0 0 0 0 -3.8163 7.8797 -1.8754 O 0 0 0 0 0 0 -3.4576 9.3192 -0.1445 N 0 0 0 0 0 0 -4.5648 10.2090 -0.2129 C 0 0 0 0 0 0 -4.7885 11.0432 0.9023 C 0 0 0 0 0 0 -5.8547 11.9633 0.9119 C 0 0 0 0 0 0 -6.7187 12.0709 -0.2047 C 0 0 0 0 0 0 -6.4873 11.2440 -1.3201 C 0 0 0 0 0 0 -5.4226 10.3230 -1.3324 C 0 0 0 0 0 0 -7.7836 12.9409 -0.2826 O 0 0 0 0 0 0 -8.0486 13.7789 0.8326 C 0 0 0 0 0 0 3.1685 9.1446 1.8868 H 0 0 0 0 0 0 2.0967 9.7417 0.6269 H 0 0 0 0 0 0 1.4564 9.3494 2.2334 H 0 0 0 0 0 0 3.4676 4.1326 0.8241 H 0 0 0 0 0 0 0.3270 4.0572 -1.3554 H 0 0 0 0 0 0 -0.6619 1.9716 -2.2003 H 0 0 0 0 0 0 0.2555 -0.2355 -1.4888 H 0 0 0 0 0 0 3.1683 1.7546 0.9573 H 0 0 0 0 0 0 -1.4514 7.0795 -1.4889 H 0 0 0 0 0 0 -2.1272 6.6750 0.0744 H 0 0 0 0 0 0 -2.8147 9.4825 0.6142 H 0 0 0 0 0 0 -4.1465 10.9840 1.7687 H 0 0 0 0 0 0 -5.9885 12.5766 1.7893 H 0 0 0 0 0 0 -7.1358 11.3187 -2.1806 H 0 0 0 0 0 0 -5.2859 9.7226 -2.2187 H 0 0 0 0 0 0 -8.2715 13.1947 1.7264 H 0 0 0 0 0 0 -7.2114 14.4480 1.0361 H 0 0 0 0 0 0 -8.9198 14.3978 0.6181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02184388 > 10.5981 > 0.000139481 > 1 > ZINC02184388-2042 $$$$ ZINC02186640 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.2475 3.5044 2.8770 C 0 0 0 0 0 0 -4.9425 3.0697 2.2413 C 0 0 0 0 0 0 -4.0115 4.0336 1.8049 C 0 0 0 0 0 0 -2.7962 3.6324 1.2160 C 0 0 0 0 0 0 -2.4991 2.2566 1.0586 C 0 0 0 0 0 0 -3.4351 1.2966 1.5002 C 0 0 0 0 0 0 -4.6491 1.6995 2.0884 C 0 0 0 0 0 0 -3.0554 -0.5618 1.2997 Br 0 0 0 0 0 0 -1.3389 1.7778 0.4958 O 0 0 0 0 0 0 -0.3594 2.6974 0.0163 C 0 0 0 0 0 0 0.8105 1.8996 -0.5681 C 0 0 0 0 0 0 1.7919 2.4654 -1.0485 O 0 0 0 0 0 0 0.6964 0.5688 -0.5227 N 0 0 0 0 0 0 1.6747 -0.2862 -1.0154 N 0 0 0 0 0 0 1.5519 -1.6701 -0.9751 C 0 0 0 0 0 0 0.4664 -2.2945 -0.4498 C 0 0 0 0 0 0 0.2754 -3.7391 -0.3768 C 0 0 0 0 0 0 1.0458 -4.6137 -0.7680 O 0 0 0 0 0 0 -0.8943 -4.0405 0.1936 N 0 0 0 0 0 0 -1.3807 -5.3912 0.4131 C 0 0 0 0 0 0 -2.7235 -5.3868 1.0733 C 0 0 0 0 0 0 -3.5724 -6.3801 1.4762 C 0 0 0 0 0 0 -4.7076 -5.7363 2.0436 C 0 0 0 0 0 0 -4.4694 -4.3950 1.9459 C 0 0 0 0 0 0 -3.2652 -4.1648 1.3573 O 0 0 0 0 0 0 2.7565 -2.3755 -1.5785 C 0 0 0 0 0 0 -6.1191 3.6317 3.9523 H 0 0 0 0 0 0 -6.5886 4.4516 2.4579 H 0 0 0 0 0 0 -7.0303 2.7637 2.7104 H 0 0 0 0 0 0 -4.2247 5.0871 1.9203 H 0 0 0 0 0 0 -2.1083 4.3991 0.8941 H 0 0 0 0 0 0 -5.3505 0.9485 2.4205 H 0 0 0 0 0 0 0.0117 3.3272 0.8259 H 0 0 0 0 0 0 -0.7748 3.3367 -0.7638 H 0 0 0 0 0 0 -0.1252 0.1411 -0.1196 H 0 0 0 0 0 0 2.4911 0.1687 -1.4126 H 0 0 0 0 0 0 -0.3301 -1.6877 -0.0488 H 0 0 0 0 0 0 -1.5071 -3.3019 0.5053 H 0 0 0 0 0 0 -1.4395 -5.9143 -0.5426 H 0 0 0 0 0 0 -0.6660 -5.9371 1.0309 H 0 0 0 0 0 0 -3.3967 -7.4413 1.3745 H 0 0 0 0 0 0 -5.5877 -6.1961 2.4696 H 0 0 0 0 0 0 -5.0200 -3.5091 2.2294 H 0 0 0 0 0 0 3.2306 -3.0199 -0.8370 H 0 0 0 0 0 0 2.4505 -2.9970 -2.4211 H 0 0 0 0 0 0 3.5116 -1.6768 -1.9402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02186640 > -5.12724 > 0.000176093 > 1 > ZINC02186640-2043 $$$$ ZINC02189842 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 11.6019 -0.0708 -1.9619 C 0 0 0 0 0 0 11.6320 1.3209 -1.3253 C 0 0 0 0 0 0 10.3010 1.7740 -1.1531 O 0 0 0 0 0 0 10.0654 2.9278 -0.4968 C 0 0 0 0 0 0 10.9737 3.6504 -0.0820 O 0 0 0 0 0 0 8.6013 3.1995 -0.3203 C 0 0 0 0 0 0 8.1121 4.4347 -0.0282 C 0 0 0 0 0 0 6.7343 4.6318 0.1087 N 0 0 0 0 0 0 5.8605 3.7031 -0.1149 C 0 0 0 0 0 0 6.2086 2.4148 -0.5083 N 0 0 0 0 0 0 5.2003 1.5557 -0.7707 C 0 0 0 0 0 0 5.3819 0.4085 -1.1836 O 0 0 0 0 0 0 3.8875 2.1428 -0.5421 C 0 0 0 0 0 0 2.7459 1.4361 -0.6968 C 0 0 0 0 0 0 1.3542 1.8948 -0.5435 C 0 0 0 0 0 0 0.9376 3.2084 -0.8590 C 0 0 0 0 0 0 -0.4020 3.6019 -0.6715 C 0 0 0 0 0 0 -1.3402 2.6840 -0.1623 C 0 0 0 0 0 0 -0.9363 1.3752 0.1549 C 0 0 0 0 0 0 0.4032 0.9847 -0.0348 C 0 0 0 0 0 0 -2.6391 3.0516 0.0250 O 0 0 0 0 0 0 4.0729 3.8077 0.0004 S 0 0 0 0 0 0 7.6351 2.0143 -0.4948 C 0 0 2 0 0 0 7.8177 1.6290 -1.4997 H 0 0 0 0 0 0 7.9008 0.8989 0.4871 C 0 0 0 0 0 0 8.1517 -0.4209 0.2086 C 0 0 0 0 0 0 8.3622 -1.2115 1.3755 C 0 0 0 0 0 0 8.2675 -0.4838 2.5323 C 0 0 0 0 0 0 7.9111 1.1896 2.2100 S 0 0 0 0 0 0 8.9430 5.6953 0.1609 C 0 0 0 0 0 0 11.1078 -0.0471 -2.9333 H 0 0 0 0 0 0 12.6124 -0.4521 -2.1082 H 0 0 0 0 0 0 11.0655 -0.7773 -1.3279 H 0 0 0 0 0 0 12.1816 2.0191 -1.9580 H 0 0 0 0 0 0 12.1398 1.2793 -0.3603 H 0 0 0 0 0 0 2.8399 0.4079 -1.0219 H 0 0 0 0 0 0 1.6324 3.9236 -1.2704 H 0 0 0 0 0 0 -0.6969 4.6090 -0.9256 H 0 0 0 0 0 0 -1.6545 0.6695 0.5464 H 0 0 0 0 0 0 0.6983 -0.0228 0.2200 H 0 0 0 0 0 0 -2.8208 3.9471 -0.2133 H 0 0 0 0 0 0 8.1836 -0.8412 -0.7865 H 0 0 0 0 0 0 8.5689 -2.2709 1.3236 H 0 0 0 0 0 0 8.3795 -0.8247 3.5516 H 0 0 0 0 0 0 9.5799 5.8752 -0.7056 H 0 0 0 0 0 0 8.3107 6.5739 0.2940 H 0 0 0 0 0 0 9.5756 5.6065 1.0447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02189842 > 23_S_10_25_6_24 > 18.2633 > 7.04291e-05 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC02189842-2044 $$$$ ZINC02189851 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.4502 3.7212 1.5187 C 0 0 0 0 0 0 1.0607 3.5022 0.9154 C 0 0 0 0 0 0 0.8742 2.1166 0.6883 O 0 0 0 0 0 0 -0.2291 1.6850 0.0450 C 0 0 0 0 0 0 -1.1296 2.4488 -0.3091 O 0 0 0 0 0 0 -0.2102 0.2055 -0.1985 C 0 0 0 0 0 0 -1.3312 -0.5064 -0.4937 C 0 0 0 0 0 0 -1.2550 -1.8884 -0.6938 N 0 0 0 0 0 0 -0.1662 -2.5690 -0.5270 C 0 0 0 0 0 0 1.0372 -1.9891 -0.1387 N 0 0 0 0 0 0 2.0846 -2.8170 0.0653 C 0 0 0 0 0 0 3.1793 -2.4267 0.4764 O 0 0 0 0 0 0 1.7632 -4.2089 -0.2180 C 0 0 0 0 0 0 2.6845 -5.1940 -0.1349 C 0 0 0 0 0 0 2.5033 -6.6438 -0.3499 C 0 0 0 0 0 0 1.3098 -7.3109 0.0102 C 0 0 0 0 0 0 1.1556 -8.6906 -0.2244 C 0 0 0 0 0 0 2.1958 -9.4218 -0.8255 C 0 0 0 0 0 0 3.3898 -8.7719 -1.1877 C 0 0 0 0 0 0 3.5448 -7.3906 -0.9524 C 0 0 0 0 0 0 4.7103 -6.7793 -1.3178 O 0 0 0 0 0 0 0.0809 -4.3352 -0.7225 S 0 0 0 0 0 0 1.1470 -0.5124 -0.0912 C 0 0 1 0 0 0 1.5151 -0.3005 0.9145 H 0 0 0 0 0 0 2.1613 0.0124 -1.0785 C 0 0 0 0 0 0 3.4195 0.4908 -0.8129 C 0 0 0 0 0 0 4.1199 0.9100 -1.9811 C 0 0 0 0 0 0 3.3865 0.7444 -3.1262 C 0 0 0 0 0 0 1.8201 0.0621 -2.7915 S 0 0 0 0 0 0 -2.7358 0.0646 -0.6216 C 0 0 0 0 0 0 2.6295 4.7798 1.7056 H 0 0 0 0 0 0 2.5549 3.1904 2.4651 H 0 0 0 0 0 0 3.2283 3.3633 0.8438 H 0 0 0 0 0 0 0.9709 4.0498 -0.0242 H 0 0 0 0 0 0 0.2879 3.8740 1.5895 H 0 0 0 0 0 0 3.6857 -4.9166 0.1688 H 0 0 0 0 0 0 0.5067 -6.7763 0.4927 H 0 0 0 0 0 0 0.2397 -9.1877 0.0614 H 0 0 0 0 0 0 2.0792 -10.4806 -1.0060 H 0 0 0 0 0 0 4.1814 -9.3445 -1.6477 H 0 0 0 0 0 0 5.3353 -7.3598 -1.7216 H 0 0 0 0 0 0 3.8580 0.5447 0.1734 H 0 0 0 0 0 0 5.1237 1.3077 -1.9385 H 0 0 0 0 0 0 3.6687 0.9733 -4.1438 H 0 0 0 0 0 0 -2.7964 0.7417 -1.4742 H 0 0 0 0 0 0 -3.4745 -0.7235 -0.7721 H 0 0 0 0 0 0 -3.0164 0.6126 0.2783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02189851 > 23_R_10_25_6_24 > 21.1601 > 0.000158627 > 1 > 23_R_10_25_6_24 > 23_R_10_25_6_24 > ZINC02189851-2045 $$$$ ZINC02189853 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.8442 2.1250 -11.5383 C 0 0 0 0 0 0 0.6161 2.5811 -11.5873 C 0 0 0 0 0 0 1.1219 2.6380 -10.2656 O 0 0 0 0 0 0 2.4285 2.8971 -10.0581 C 0 0 0 0 0 0 3.2075 3.1489 -10.9797 O 0 0 0 0 0 0 2.8066 2.8180 -8.6092 C 0 0 0 0 0 0 3.9428 3.3779 -8.1134 C 0 0 0 0 0 0 4.2351 3.2865 -6.7489 N 0 0 0 0 0 0 3.4260 2.7613 -5.8852 C 0 0 0 0 0 0 2.1896 2.2267 -6.2331 N 0 0 0 0 0 0 1.4121 1.7640 -5.2304 C 0 0 0 0 0 0 0.2729 1.3286 -5.4095 O 0 0 0 0 0 0 2.0595 1.8589 -3.9294 C 0 0 0 0 0 0 1.4470 1.4745 -2.7879 C 0 0 0 0 0 0 1.9847 1.4744 -1.4127 C 0 0 0 0 0 0 3.3420 1.1868 -1.1407 C 0 0 0 0 0 0 3.8340 1.2115 0.1782 C 0 0 0 0 0 0 2.9721 1.5268 1.2440 C 0 0 0 0 0 0 1.6186 1.8136 0.9886 C 0 0 0 0 0 0 1.1255 1.7885 -0.3319 C 0 0 0 0 0 0 -0.1904 2.0769 -0.5575 O 0 0 0 0 0 0 3.6495 2.5927 -4.1130 S 0 0 0 0 0 0 1.8438 2.0753 -7.6658 C 0 0 2 0 0 0 0.8815 2.5808 -7.7668 H 0 0 0 0 0 0 1.6530 0.6285 -8.0528 C 0 0 0 0 0 0 0.4717 -0.0236 -8.3010 C 0 0 0 0 0 0 0.6482 -1.3954 -8.6447 C 0 0 0 0 0 0 1.9646 -1.7741 -8.6531 C 0 0 0 0 0 0 3.0151 -0.4514 -8.2310 S 0 0 0 0 0 0 4.9774 4.1473 -8.9215 C 0 0 0 0 0 0 -0.9285 1.1381 -11.0823 H 0 0 0 0 0 0 -1.4520 2.8180 -10.9563 H 0 0 0 0 0 0 -1.2667 2.0682 -12.5413 H 0 0 0 0 0 0 0.6947 3.5629 -12.0561 H 0 0 0 0 0 0 1.2059 1.8824 -12.1829 H 0 0 0 0 0 0 0.4472 1.0678 -2.8692 H 0 0 0 0 0 0 4.0165 0.9203 -1.9395 H 0 0 0 0 0 0 4.8726 0.9837 0.3712 H 0 0 0 0 0 0 3.3480 1.5457 2.2567 H 0 0 0 0 0 0 0.9670 2.0536 1.8155 H 0 0 0 0 0 0 -0.6775 2.2723 0.2269 H 0 0 0 0 0 0 -0.5049 0.4349 -8.2392 H 0 0 0 0 0 0 -0.1864 -2.0451 -8.8660 H 0 0 0 0 0 0 2.3828 -2.7456 -8.8744 H 0 0 0 0 0 0 5.7472 4.5762 -8.2788 H 0 0 0 0 0 0 5.4722 3.4876 -9.6350 H 0 0 0 0 0 0 4.5118 4.9663 -9.4704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02189853 > 23_S_10_25_6_24 > 21.0439 > 6.41978e-05 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC02189853-2046 $$$$ ZINC02190143 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.2985 -3.4464 -0.8887 C 0 0 0 0 0 0 3.2794 -4.2907 -0.0981 C 0 0 0 0 0 0 3.3051 -5.6889 -0.2828 C 0 0 0 0 0 0 4.2134 -6.4823 0.4410 C 0 0 0 0 0 0 5.0989 -5.8784 1.3515 C 0 0 0 0 0 0 5.0768 -4.4831 1.5392 C 0 0 0 0 0 0 4.1650 -3.6743 0.8150 C 0 0 0 0 0 0 4.0818 -2.3050 0.9470 O 0 0 0 0 0 0 5.0194 -1.6468 1.7992 C 0 0 0 0 0 0 4.7653 -0.1377 1.7682 C 0 0 0 0 0 0 5.4996 0.6375 2.3801 O 0 0 0 0 0 0 3.7201 0.2873 1.0503 N 0 0 0 0 0 0 3.4153 1.6408 0.9404 N 0 0 0 0 0 0 2.1742 2.1183 0.5386 C 0 0 0 0 0 0 1.1302 1.3060 0.2356 C 0 0 0 0 0 0 -0.1822 1.7700 -0.2041 C 0 0 0 0 0 0 -0.4234 2.8574 -0.7235 O 0 0 0 0 0 0 -1.1084 0.8133 -0.0101 N 0 0 0 0 0 0 -2.5020 0.8323 -0.2947 C 0 0 0 0 0 0 -3.2513 2.0192 -0.4892 C 0 0 0 0 0 0 -4.6340 1.9530 -0.7496 C 0 0 0 0 0 0 -5.2829 0.7068 -0.8106 C 0 0 0 0 0 0 -4.5492 -0.4757 -0.6065 C 0 0 0 0 0 0 -3.1664 -0.4128 -0.3458 C 0 0 0 0 0 0 -7.1501 0.6190 -1.1611 Br 0 0 0 0 0 0 2.1318 3.6385 0.4986 C 0 0 0 0 0 0 1.6235 -2.9226 -0.2121 H 0 0 0 0 0 0 2.8344 -2.7066 -1.4840 H 0 0 0 0 0 0 1.6988 -4.0556 -1.5652 H 0 0 0 0 0 0 2.6298 -6.1610 -0.9818 H 0 0 0 0 0 0 4.2316 -7.5531 0.2969 H 0 0 0 0 0 0 5.7975 -6.4864 1.9078 H 0 0 0 0 0 0 5.7723 -4.0608 2.2480 H 0 0 0 0 0 0 6.0419 -1.8357 1.4687 H 0 0 0 0 0 0 4.9154 -1.9922 2.8287 H 0 0 0 0 0 0 3.1658 -0.3603 0.5102 H 0 0 0 0 0 0 4.1436 2.2719 1.2625 H 0 0 0 0 0 0 1.2712 0.2400 0.3153 H 0 0 0 0 0 0 -0.7576 -0.0480 0.3726 H 0 0 0 0 0 0 -2.7919 2.9950 -0.4365 H 0 0 0 0 0 0 -5.1988 2.8611 -0.9004 H 0 0 0 0 0 0 -5.0516 -1.4307 -0.6505 H 0 0 0 0 0 0 -2.6232 -1.3336 -0.1927 H 0 0 0 0 0 0 1.3169 4.0157 1.1177 H 0 0 0 0 0 0 3.0559 4.0918 0.8593 H 0 0 0 0 0 0 1.9710 3.9876 -0.5224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02190143 > 9.38027 > 6.5143e-05 > 1 > ZINC02190143-2047 $$$$ ZINC02192596 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.5631 5.4804 -2.7611 C 0 0 0 0 0 0 3.4525 5.0058 -2.1773 C 0 0 0 0 0 0 3.2862 4.8229 -0.6808 C 0 0 0 0 0 0 2.2069 5.6375 -0.1413 N 0 0 0 0 0 0 0.9287 5.3009 0.1552 C 0 0 0 0 0 0 0.2385 6.3225 0.6754 N 0 0 0 0 0 0 1.0959 7.3943 0.7022 N 0 0 0 0 0 0 2.2477 6.9392 0.2104 C 0 0 0 0 0 0 3.7047 7.9107 0.0400 S 0 0 0 0 0 0 2.9703 9.5466 0.3369 C 0 0 0 0 0 0 4.0101 10.6125 0.0829 C 0 0 0 0 0 0 4.7100 11.0163 1.1363 N 0 0 0 0 0 0 5.6129 11.9068 0.8011 C 0 0 0 0 0 0 5.8924 12.3992 -0.3838 N 0 0 0 0 0 0 5.1093 11.9036 -1.3365 C 0 0 0 0 0 0 4.1495 11.0034 -1.1769 N 0 0 0 0 0 0 5.3254 12.3661 -2.6418 N 0 0 0 0 0 0 4.7277 11.7236 -3.8229 C 0 0 0 0 0 0 4.2385 12.7429 -4.8662 C 0 0 0 0 0 0 5.3597 13.7057 -5.2665 C 0 0 0 0 0 0 5.9165 14.3793 -4.0094 C 0 0 0 0 0 0 6.3785 13.3377 -2.9751 C 0 0 0 0 0 0 6.3687 12.3753 1.8274 N 0 0 0 0 0 0 0.3321 3.9740 -0.0094 C 0 0 0 0 0 0 0.5384 3.0260 -0.9815 C 0 0 0 0 0 0 -0.2350 1.8430 -0.7870 C 0 0 0 0 0 0 -1.0245 1.9026 0.3311 C 0 0 0 0 0 0 -0.8360 3.4204 1.1675 S 0 0 0 0 0 0 4.6254 5.5911 -3.8341 H 0 0 0 0 0 0 5.4263 5.7699 -2.1784 H 0 0 0 0 0 0 2.6108 4.7340 -2.7980 H 0 0 0 0 0 0 4.2112 5.0836 -0.1645 H 0 0 0 0 0 0 3.1043 3.7736 -0.4520 H 0 0 0 0 0 0 2.1202 9.7020 -0.3287 H 0 0 0 0 0 0 2.6020 9.6118 1.3615 H 0 0 0 0 0 0 5.4778 11.0681 -4.2659 H 0 0 0 0 0 0 3.8882 11.0800 -3.5607 H 0 0 0 0 0 0 3.3978 13.3051 -4.4570 H 0 0 0 0 0 0 3.8609 12.2211 -5.7461 H 0 0 0 0 0 0 4.9863 14.4546 -5.9655 H 0 0 0 0 0 0 6.1532 13.1604 -5.7787 H 0 0 0 0 0 0 5.1512 15.0165 -3.5639 H 0 0 0 0 0 0 6.7474 15.0348 -4.2722 H 0 0 0 0 0 0 6.7283 13.8752 -2.0937 H 0 0 0 0 0 0 7.2403 12.7883 -3.3547 H 0 0 0 0 0 0 7.2151 12.8574 1.5778 H 0 0 0 0 0 0 6.3453 11.8423 2.6799 H 0 0 0 0 0 0 1.2043 3.1368 -1.8231 H 0 0 0 0 0 0 -0.1875 1.0036 -1.4665 H 0 0 0 0 0 0 -1.7080 1.1583 0.7153 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC02192596 > -202.516 > 0.000134179 > 1 > ZINC02192596-2048 $$$$ ZINC02193871 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.2824 -3.2449 -0.7856 C 0 0 0 0 0 0 -2.4057 -2.8455 0.1477 C 0 0 0 0 0 0 -0.9024 -2.9024 -0.0148 C 0 0 0 0 0 0 -0.3410 -1.5595 0.0309 N 0 0 0 0 0 0 0.9753 -1.2960 0.0045 C 0 0 0 0 0 0 1.7959 -2.2121 -0.0471 O 0 0 0 0 0 0 1.3576 0.1333 0.0360 C 0 0 0 0 0 0 0.4140 1.0959 0.1253 C 0 0 0 0 0 0 0.7906 2.4925 0.1525 C 0 0 0 0 0 0 2.0829 2.8603 0.0952 C 0 0 0 0 0 0 2.4673 4.2009 0.1187 N 0 0 0 0 0 0 1.5751 5.1402 0.1961 C 0 0 0 0 0 0 1.9103 6.5542 0.2233 C 0 0 0 0 0 0 0.9595 7.5052 0.3022 C 0 0 0 0 0 0 -0.4382 7.1523 0.3633 C 0 0 0 0 0 0 -0.7805 5.8543 0.3409 C 0 0 0 0 0 0 0.1812 4.8178 0.2588 N 0 0 0 0 0 0 -0.2556 3.5186 0.2413 C 0 0 0 0 0 0 -1.4483 3.2094 0.2948 O 0 0 0 0 0 0 3.0880 1.8787 0.0061 N 0 0 0 0 0 0 2.7415 0.5476 -0.0277 C 0 0 0 0 0 0 3.3900 -1.3675 -0.1267 H 0 0 0 0 0 0 4.5214 2.2805 -0.0702 C 0 0 0 0 0 0 5.0914 2.2313 -1.4843 C 0 0 0 0 0 0 4.5957 3.1259 -2.4598 C 0 0 0 0 0 0 5.1058 3.1078 -3.7718 C 0 0 0 0 0 0 6.1201 2.1976 -4.1200 C 0 0 0 0 0 0 6.6252 1.3075 -3.1544 C 0 0 0 0 0 0 6.1180 1.3216 -1.8410 C 0 0 0 0 0 0 6.7554 0.1974 -0.6949 Cl 0 0 0 0 0 0 -2.9562 -3.6391 -1.7376 H 0 0 0 0 0 0 -4.3476 -3.1859 -0.6103 H 0 0 0 0 0 0 -2.7790 -2.4632 1.0882 H 0 0 0 0 0 0 -0.6400 -3.3814 -0.9603 H 0 0 0 0 0 0 -0.4831 -3.5164 0.7849 H 0 0 0 0 0 0 -1.0053 -0.8019 0.0536 H 0 0 0 0 0 0 -0.6411 0.8656 0.1799 H 0 0 0 0 0 0 2.9387 6.8826 0.1810 H 0 0 0 0 0 0 1.2444 8.5484 0.3207 H 0 0 0 0 0 0 -1.1978 7.9211 0.4267 H 0 0 0 0 0 0 -1.8175 5.5461 0.3852 H 0 0 0 0 0 0 4.6849 3.2875 0.3114 H 0 0 0 0 0 0 5.0934 1.6610 0.6175 H 0 0 0 0 0 0 3.8286 3.8458 -2.2138 H 0 0 0 0 0 0 4.7264 3.7980 -4.5135 H 0 0 0 0 0 0 6.5163 2.1860 -5.1262 H 0 0 0 0 0 0 7.4083 0.6127 -3.4248 H 0 0 0 0 0 0 3.7143 -0.3913 -0.1198 N 0 3 0 0 0 0 4.7063 -0.2157 -0.2355 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 48 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02193871 > 68.9875 > 5.01797e-05 > 1 > ZINC02193871-2049 $$$$ ZINC02194954 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 11.5018 0.6072 1.2882 C 0 0 0 0 0 0 10.8591 0.6843 0.0244 O 0 0 0 0 0 0 9.7266 -0.0728 -0.1818 C 0 0 0 0 0 0 9.1661 -0.0298 -1.4719 C 0 0 0 0 0 0 7.9983 -0.7558 -1.7807 C 0 0 0 0 0 0 7.4055 -1.5651 -0.7858 C 0 0 0 0 0 0 7.9399 -1.6199 0.5140 C 0 0 0 0 0 0 9.1031 -0.8673 0.8130 C 0 0 0 0 0 0 7.2699 -2.4136 1.4187 O 0 0 0 0 0 0 7.7721 -2.4969 2.7441 C 0 0 0 0 0 0 7.4109 -0.6757 -3.1585 C 0 0 0 0 0 0 8.1446 -0.5553 -4.1377 O 0 0 0 0 0 0 6.0657 -0.6560 -3.1491 N 0 0 0 0 0 0 5.1397 -0.6609 -4.1454 C 0 0 0 0 0 0 5.3300 -0.7969 -5.7919 S 0 0 0 0 0 0 3.8900 -0.5573 -3.6338 N 0 0 0 0 0 0 3.5340 -0.2010 -2.3072 N 0 0 0 0 0 0 3.4030 -1.1159 -1.3348 C 0 0 0 0 0 0 3.5831 -2.3131 -1.5343 O 0 0 0 0 0 0 3.0610 -0.6125 0.0716 C 0 0 0 0 0 0 3.5901 0.7677 0.3313 C 0 0 0 0 0 0 2.8767 1.9342 0.4513 C 0 0 0 0 0 0 3.7035 3.0740 0.6733 C 0 0 0 0 0 0 5.0357 2.7600 0.7262 C 0 0 0 0 0 0 5.3034 1.0535 0.5206 S 0 0 0 0 0 0 11.8119 -0.4134 1.5167 H 0 0 0 0 0 0 12.3977 1.2278 1.2739 H 0 0 0 0 0 0 10.8572 0.9781 2.0860 H 0 0 0 0 0 0 9.6376 0.5754 -2.2344 H 0 0 0 0 0 0 6.5283 -2.1585 -1.0060 H 0 0 0 0 0 0 9.5195 -0.9018 1.8056 H 0 0 0 0 0 0 7.1353 -3.1610 3.3283 H 0 0 0 0 0 0 8.7821 -2.9086 2.7628 H 0 0 0 0 0 0 7.7681 -1.5220 3.2335 H 0 0 0 0 0 0 5.6793 -0.6828 -2.2218 H 0 0 0 0 0 0 3.0807 -0.6508 -4.2334 H 0 0 0 0 0 0 3.4407 0.7973 -2.1738 H 0 0 0 0 0 0 3.4754 -1.3085 0.8024 H 0 0 0 0 0 0 1.9784 -0.6384 0.1971 H 0 0 0 0 0 0 1.8003 2.0132 0.3870 H 0 0 0 0 0 0 3.2971 4.0693 0.7881 H 0 0 0 0 0 0 5.8767 3.4214 0.8869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC02194954 > -23.9291 > 8.33748e-05 > 1 > ZINC02194954-2050 $$$$ ZINC02194981 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.4216 5.1518 2.1869 C 0 0 0 0 0 0 3.4296 5.1308 3.1706 C 0 0 0 0 0 0 4.5317 4.2501 3.0491 C 0 0 0 0 0 0 4.6176 3.4136 1.9146 C 0 0 0 0 0 0 3.6107 3.4346 0.9304 C 0 0 0 0 0 0 2.5066 4.3007 1.0656 C 0 0 0 0 0 0 1.4132 4.3105 0.0098 C 0 0 0 0 0 0 0.4908 3.1958 0.1588 N 0 0 0 0 0 0 0.2146 2.4324 1.2802 C 0 0 0 0 0 0 -0.7426 1.5458 0.8928 C 0 0 0 0 0 0 -1.0170 1.8231 -0.4704 C 0 0 0 0 0 0 -0.2714 2.8309 -0.9040 N 0 0 0 0 0 0 -1.4789 0.3307 1.8711 Cl 0 0 0 0 0 0 5.6249 4.2187 4.0813 C 0 0 0 0 0 0 6.7735 3.9166 3.7616 O 0 0 0 0 0 0 5.2158 4.4910 5.3309 N 0 0 0 0 0 0 5.9192 4.5363 6.4955 C 0 0 0 0 0 0 5.4863 5.1111 7.6789 C 0 0 0 0 0 0 6.4095 4.9218 8.7704 C 0 0 0 0 0 0 7.5453 4.2579 8.3841 C 0 0 0 0 0 0 7.5101 3.8302 6.7042 S 0 0 0 0 0 0 8.6978 3.8949 9.2623 C 0 0 0 0 0 0 8.6465 4.6311 10.6114 C 0 0 0 0 0 0 7.2134 4.6734 11.1729 C 0 0 0 0 0 0 6.2311 5.3641 10.2045 C 0 0 0 0 0 0 4.1658 5.8173 7.7789 C 0 0 0 0 0 0 3.1780 5.4973 7.1237 O 0 0 0 0 0 0 4.1443 6.9000 8.5456 N 0 0 0 0 0 0 1.5843 5.8263 2.2974 H 0 0 0 0 0 0 3.3473 5.8034 4.0128 H 0 0 0 0 0 0 5.4639 2.7495 1.8010 H 0 0 0 0 0 0 3.6888 2.7819 0.0722 H 0 0 0 0 0 0 1.8667 4.2649 -0.9816 H 0 0 0 0 0 0 0.8442 5.2396 0.0574 H 0 0 0 0 0 0 0.7112 2.5796 2.2282 H 0 0 0 0 0 0 -1.7163 1.3438 -1.1400 H 0 0 0 0 0 0 4.2334 4.7140 5.4191 H 0 0 0 0 0 0 8.6767 2.8184 9.4365 H 0 0 0 0 0 0 9.6405 4.1044 8.7553 H 0 0 0 0 0 0 9.3324 4.1666 11.3208 H 0 0 0 0 0 0 8.9951 5.6552 10.4715 H 0 0 0 0 0 0 6.8806 3.6484 11.3438 H 0 0 0 0 0 0 7.1941 5.1672 12.1449 H 0 0 0 0 0 0 5.2112 5.1770 10.5431 H 0 0 0 0 0 0 6.3872 6.4407 10.2719 H 0 0 0 0 0 0 4.9883 7.1974 9.0053 H 0 0 0 0 0 0 3.2879 7.4264 8.6035 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02194981 > 7.1293 > 6.66629e-05 > 1 > ZINC02194981-2051 $$$$ ZINC02194983 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2761 -0.1066 0.2104 C 0 0 0 0 0 0 -0.1795 1.4056 0.1246 C 0 0 0 0 0 0 1.0809 2.0338 0.1861 C 0 0 0 0 0 0 1.1882 3.4353 0.1042 C 0 0 0 0 0 0 0.0252 4.2320 -0.0301 C 0 0 0 0 0 0 -1.2322 3.5972 -0.0878 C 0 0 0 0 0 0 -1.3406 2.1961 -0.0149 C 0 0 0 0 0 0 -2.9054 1.4697 -0.0950 Cl 0 0 0 0 0 0 0.0772 5.6866 -0.0902 C 0 0 0 0 0 0 0.5206 6.5671 -1.0326 C 0 0 0 0 0 0 0.2602 7.8331 -0.5145 C 0 0 0 0 0 0 -0.3041 7.8150 0.6846 N 0 0 0 0 0 0 -0.4101 6.4822 0.9347 N 0 0 0 0 0 0 -0.8026 6.1349 1.8014 H 0 0 0 0 0 0 0.7016 8.8339 -1.5260 C 0 0 0 0 0 0 0.5982 10.0566 -1.4284 O 0 0 0 0 0 0 1.1955 8.1273 -2.5733 N 0 0 0 0 0 0 1.1474 6.6567 -2.3824 C 0 0 1 0 0 0 0.5097 6.2152 -3.1496 H 0 0 0 0 0 0 2.5132 5.9842 -2.3667 C 0 0 0 0 0 0 3.5834 6.5300 -1.6216 C 0 0 0 0 0 0 4.8342 5.8848 -1.5993 C 0 0 0 0 0 0 5.0216 4.6872 -2.3148 C 0 0 0 0 0 0 3.9576 4.1349 -3.0527 C 0 0 0 0 0 0 2.7066 4.7808 -3.0777 C 0 0 0 0 0 0 1.6290 8.7085 -3.8454 C 0 0 0 0 0 0 3.0473 9.3027 -3.7699 C 0 0 0 0 0 0 3.4718 9.9762 -5.0801 C 0 0 0 0 0 0 4.7914 10.4564 -4.9427 O 0 0 0 0 0 0 2.4333 3.9881 0.1733 O 0 0 0 0 0 0 -0.8799 -0.4000 1.0697 H 0 0 0 0 0 0 -0.7421 -0.5089 -0.6896 H 0 0 0 0 0 0 0.7070 -0.5660 0.3160 H 0 0 0 0 0 0 1.9792 1.4433 0.2952 H 0 0 0 0 0 0 -2.1279 4.1918 -0.1918 H 0 0 0 0 0 0 3.4539 7.4474 -1.0643 H 0 0 0 0 0 0 5.6508 6.3079 -1.0315 H 0 0 0 0 0 0 5.9810 4.1904 -2.2941 H 0 0 0 0 0 0 4.1012 3.2119 -3.5959 H 0 0 0 0 0 0 1.8959 4.3415 -3.6412 H 0 0 0 0 0 0 1.5895 7.9453 -4.6233 H 0 0 0 0 0 0 0.9183 9.4838 -4.1376 H 0 0 0 0 0 0 3.1017 10.0321 -2.9598 H 0 0 0 0 0 0 3.7638 8.5177 -3.5275 H 0 0 0 0 0 0 3.4295 9.2692 -5.9101 H 0 0 0 0 0 0 2.8055 10.8067 -5.3186 H 0 0 0 0 0 0 5.0419 10.9107 -5.7340 H 0 0 0 0 0 0 2.5063 4.8396 -0.2404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02194983 > 18_S_17_10_20_19 > 49.4616 > 9.89902e-05 > 1 > 18_S_17_10_20_19 > 18_S_17_10_20_19 > ZINC02194983-2052 $$$$ ZINC02196000 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.5953 5.3594 -0.7164 C 0 0 0 0 0 0 5.1746 4.0800 -0.7517 C 0 0 0 0 0 0 4.3613 2.9415 -0.6060 C 0 0 0 0 0 0 2.9673 3.0556 -0.4237 C 0 0 0 0 0 0 2.3757 4.3618 -0.3877 C 0 0 0 0 0 0 3.2065 5.4919 -0.5358 C 0 0 0 0 0 0 1.0407 4.5470 -0.2187 N 0 0 0 0 0 0 0.2909 3.4458 -0.0633 C 0 0 0 0 0 0 -1.1148 3.3327 0.1287 C 0 0 0 0 0 0 -1.3352 1.9740 0.1714 C 0 0 0 0 0 0 -0.1418 1.2534 0.0541 N 0 0 0 0 0 0 0.8962 2.1658 -0.1076 C 0 0 0 0 0 0 2.2262 1.9286 -0.2919 N 0 0 0 0 0 0 0.0016 -0.1911 0.0924 C 0 0 0 0 0 0 -0.0639 -0.7277 1.5317 C 0 0 1 0 0 0 -1.0447 -0.5192 1.9623 H 0 0 0 0 0 0 0.2248 -2.2225 1.6572 C 0 0 0 0 0 0 0.7033 -2.3206 3.0890 C 0 0 0 0 0 0 1.5185 -1.0394 3.2332 C 0 0 0 0 0 0 0.9029 -0.0924 2.3650 O 0 0 0 0 0 0 -2.5809 1.3558 0.3114 N 0 0 0 0 0 0 -2.2336 4.7007 0.1946 S 0 0 0 0 0 0 -3.5979 4.1704 0.3733 O 0 0 0 0 0 0 -1.7100 5.7020 1.1386 O 0 0 0 0 0 0 -2.1329 5.3776 -1.4597 C 0 0 0 0 0 0 -1.2275 6.4214 -1.7373 C 0 0 0 0 0 0 -1.1300 6.9308 -3.0480 C 0 0 0 0 0 0 -1.9351 6.3954 -4.0737 C 0 0 0 0 0 0 -2.8386 5.3504 -3.7921 C 0 0 0 0 0 0 -2.9377 4.8372 -2.4826 C 0 0 0 0 0 0 -1.8124 7.0172 -5.6769 Cl 0 0 0 0 0 0 5.2130 6.2394 -0.8252 H 0 0 0 0 0 0 6.2407 3.9695 -0.8884 H 0 0 0 0 0 0 4.8114 1.9601 -0.6322 H 0 0 0 0 0 0 2.7669 6.4781 -0.5060 H 0 0 0 0 0 0 -0.7785 -0.6385 -0.5233 H 0 0 0 0 0 0 0.9546 -0.4575 -0.3655 H 0 0 0 0 0 0 -0.6476 -2.8436 1.4523 H 0 0 0 0 0 0 1.0255 -2.5193 0.9781 H 0 0 0 0 0 0 1.2854 -3.2201 3.2908 H 0 0 0 0 0 0 -0.1468 -2.3015 3.7726 H 0 0 0 0 0 0 2.5445 -1.1988 2.8990 H 0 0 0 0 0 0 1.5500 -0.6774 4.2613 H 0 0 0 0 0 0 -2.7636 0.3700 0.4228 H 0 0 0 0 0 0 -3.4000 1.9424 0.4671 H 0 0 0 0 0 0 -0.6119 6.8200 -0.9429 H 0 0 0 0 0 0 -0.4378 7.7306 -3.2674 H 0 0 0 0 0 0 -3.4548 4.9449 -4.5814 H 0 0 0 0 0 0 -3.6284 4.0377 -2.2551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02196000 > 15_R_20_14_17_16 > 101.74 > 9.85618e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02196000-2053 $$$$ ZINC02196002 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 5.6923 -0.2869 -3.9919 C 0 0 0 0 0 0 5.7823 0.2199 -5.2991 C 0 0 0 0 0 0 5.2917 1.5072 -5.5837 C 0 0 0 0 0 0 4.7075 2.3069 -4.5795 C 0 0 0 0 0 0 4.6154 1.7897 -3.2449 C 0 0 0 0 0 0 5.1122 0.4969 -2.9780 C 0 0 0 0 0 0 4.0627 2.5023 -2.2291 N 0 0 0 0 0 0 3.6200 3.7338 -2.5235 C 0 0 0 0 0 0 3.0031 4.6960 -1.6756 C 0 0 0 0 0 0 2.7140 5.7449 -2.5198 C 0 0 0 0 0 0 3.1521 5.4934 -3.8244 N 0 0 0 0 0 0 3.7165 4.2219 -3.8499 C 0 0 0 0 0 0 4.2460 3.5391 -4.9046 N 0 0 0 0 0 0 3.0427 6.3920 -4.9598 C 0 0 0 0 0 0 4.1179 7.4901 -4.9173 C 0 0 2 0 0 0 3.9764 8.1155 -4.0342 H 0 0 0 0 0 0 4.1516 8.3828 -6.1564 C 0 0 0 0 0 0 5.5806 8.8792 -6.1348 C 0 0 0 0 0 0 6.3341 7.6380 -5.6674 C 0 0 0 0 0 0 5.4260 6.9301 -4.8286 O 0 0 0 0 0 0 2.0639 6.9273 -2.1553 N 0 0 0 0 0 0 2.6607 4.4497 0.0420 S 0 0 0 0 0 0 1.9920 5.6595 0.5553 O 0 0 0 0 0 0 3.8764 3.9501 0.7054 O 0 0 0 0 0 0 1.4475 3.1333 0.0213 C 0 0 0 0 0 0 1.8642 1.7925 0.1430 C 0 0 0 0 0 0 0.9085 0.7574 0.0958 C 0 0 0 0 0 0 -0.4565 1.0659 -0.0733 C 0 0 0 0 0 0 -0.8690 2.4084 -0.1961 C 0 0 0 0 0 0 0.0842 3.4463 -0.1511 C 0 0 0 0 0 0 -1.6238 -0.2012 -0.1341 Cl 0 0 0 0 0 0 6.0687 -1.2739 -3.7641 H 0 0 0 0 0 0 6.2279 -0.3750 -6.0835 H 0 0 0 0 0 0 5.3645 1.8932 -6.5898 H 0 0 0 0 0 0 5.0487 0.1036 -1.9740 H 0 0 0 0 0 0 3.1379 5.8075 -5.8754 H 0 0 0 0 0 0 2.0441 6.8282 -4.9682 H 0 0 0 0 0 0 3.9771 7.7962 -7.0597 H 0 0 0 0 0 0 3.4168 9.1875 -6.1219 H 0 0 0 0 0 0 5.6901 9.6806 -5.4027 H 0 0 0 0 0 0 5.9260 9.2479 -7.1010 H 0 0 0 0 0 0 7.2568 7.8829 -5.1404 H 0 0 0 0 0 0 6.5880 7.0019 -6.5164 H 0 0 0 0 0 0 1.8394 7.0755 -1.1720 H 0 0 0 0 0 0 1.9084 7.7405 -2.7316 H 0 0 0 0 0 0 2.9146 1.5687 0.2672 H 0 0 0 0 0 0 1.2214 -0.2724 0.1883 H 0 0 0 0 0 0 -1.9166 2.6396 -0.3236 H 0 0 0 0 0 0 -0.2211 4.4790 -0.2420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02196002 > 15_S_20_14_17_16 > 101.74 > 5.72975e-05 > 1 > 15_S_20_14_17_16 > 15_S_20_14_17_16 > ZINC02196002-2054 $$$$ ZINC02196431 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5751 -5.5697 3.3509 C 0 0 0 0 0 0 -1.3230 -5.2885 1.9853 O 0 0 0 0 0 0 -0.5471 -6.2967 1.3555 C 0 0 0 0 0 0 -0.2626 -5.8529 -0.0829 C 0 0 0 0 0 0 0.4935 -4.6086 -0.0825 N 0 0 0 0 0 0 1.8269 -4.5062 -0.0750 C 0 0 0 0 0 0 2.5431 -5.5069 -0.1493 O 0 0 0 0 0 0 2.4045 -3.1324 -0.0004 C 0 0 0 0 0 0 1.6873 -1.9289 0.2877 C 0 0 0 0 0 0 2.5542 -0.8090 0.2940 C 0 0 0 0 0 0 2.1796 0.4795 0.5301 N 0 0 0 0 0 0 0.8565 0.6250 0.7804 C 0 0 0 0 0 0 0.3486 1.9131 1.0482 C 0 0 0 0 0 0 -1.0171 2.1185 1.3152 C 0 0 0 0 0 0 -1.8988 1.0247 1.3174 C 0 0 0 0 0 0 -1.4092 -0.2672 1.0520 C 0 0 0 0 0 0 -0.0431 -0.4918 0.7814 C 0 0 0 0 0 0 0.3770 -1.7597 0.5300 N 0 0 0 0 0 0 3.8194 -1.3121 0.0186 N 0 0 0 0 0 0 3.7040 -2.6981 -0.1528 C 0 0 0 0 0 0 4.7931 -3.5220 -0.4408 N 0 0 0 0 0 0 5.0315 -0.5127 -0.0614 C 0 0 0 0 0 0 5.5635 -0.1643 1.3256 C 0 0 0 0 0 0 5.9187 -1.2132 2.2039 C 0 0 0 0 0 0 6.4085 -0.9350 3.4940 C 0 0 0 0 0 0 6.5501 0.3987 3.9179 C 0 0 0 0 0 0 6.2015 1.4501 3.0494 C 0 0 0 0 0 0 5.7102 1.1782 1.7570 C 0 0 0 0 0 0 5.3109 2.5164 0.7382 Cl 0 0 0 0 0 0 -2.1776 -4.7711 3.7840 H 0 0 0 0 0 0 -2.1228 -6.5057 3.4678 H 0 0 0 0 0 0 -0.6458 -5.6338 3.9186 H 0 0 0 0 0 0 -1.0920 -7.2419 1.3549 H 0 0 0 0 0 0 0.3889 -6.4577 1.8938 H 0 0 0 0 0 0 -1.1994 -5.6938 -0.6169 H 0 0 0 0 0 0 0.2761 -6.6343 -0.6220 H 0 0 0 0 0 0 -0.0194 -3.7460 0.0611 H 0 0 0 0 0 0 1.0243 2.7560 1.0484 H 0 0 0 0 0 0 -1.3843 3.1142 1.5184 H 0 0 0 0 0 0 -2.9492 1.1735 1.5226 H 0 0 0 0 0 0 -2.0914 -1.1045 1.0567 H 0 0 0 0 0 0 4.6315 -4.5225 -0.5236 H 0 0 0 0 0 0 5.7576 -3.2536 -0.5662 H 0 0 0 0 0 0 5.7949 -1.0622 -0.6104 H 0 0 0 0 0 0 4.8098 0.3703 -0.6578 H 0 0 0 0 0 0 5.8053 -2.2417 1.8911 H 0 0 0 0 0 0 6.6712 -1.7460 4.1585 H 0 0 0 0 0 0 6.9237 0.6162 4.9080 H 0 0 0 0 0 0 6.3100 2.4744 3.3744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02196431 > 56.626 > 0.000138654 > 1 > ZINC02196431-2055 $$$$ ZINC02196877 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.4118 7.3540 0.1256 C 0 0 0 0 0 0 -6.9030 7.0716 -0.0047 C 0 0 0 0 0 0 -6.1763 7.8632 1.1034 C 0 0 0 0 0 0 -6.3986 7.5938 -1.3638 C 0 0 0 0 0 0 -6.6573 5.5553 0.0858 C 0 0 0 0 0 0 -7.2478 4.6937 -0.8710 C 0 0 0 0 0 0 -7.0352 3.2996 -0.7903 C 0 0 0 0 0 0 -6.2571 2.7795 0.1922 N 0 3 0 0 0 0 -5.6912 3.5692 1.1406 C 0 0 0 0 0 0 -5.8708 4.9708 1.1113 C 0 0 0 0 0 0 -6.0442 1.3636 0.2405 C 0 0 0 0 0 0 -4.7999 0.7654 0.2790 C 0 0 0 0 0 0 -5.0907 -0.9576 0.3873 S 0 0 0 0 0 0 -6.8856 -0.6743 0.3455 C 0 0 0 0 0 0 -7.6436 -1.6304 0.3935 O 0 0 0 0 0 0 -7.1644 0.6208 0.2611 N 0 5 0 0 0 0 -3.5062 1.4016 0.1920 C 0 0 0 0 0 0 -2.4012 0.7546 0.2133 N 0 0 0 0 0 0 -1.2586 1.4744 0.1172 N 0 0 0 0 0 0 -0.0288 0.9416 0.0768 C 0 0 0 0 0 0 0.2033 -0.2652 0.0621 O 0 0 0 0 0 0 1.0840 1.9433 -0.0423 C 0 0 0 0 0 0 1.0414 3.1723 0.6589 C 0 0 0 0 0 0 2.1003 4.0948 0.5427 C 0 0 0 0 0 0 3.2124 3.7936 -0.2664 C 0 0 0 0 0 0 3.2709 2.5654 -0.9520 C 0 0 0 0 0 0 2.2133 1.6423 -0.8348 C 0 0 0 0 0 0 -8.8042 6.9790 1.0718 H 0 0 0 0 0 0 -8.6212 8.4239 0.0887 H 0 0 0 0 0 0 -8.9915 6.8910 -0.6730 H 0 0 0 0 0 0 -5.0950 7.7279 1.0577 H 0 0 0 0 0 0 -6.3630 8.9339 1.0083 H 0 0 0 0 0 0 -6.5166 7.5749 2.0988 H 0 0 0 0 0 0 -6.9241 7.1405 -2.2042 H 0 0 0 0 0 0 -6.5375 8.6723 -1.4508 H 0 0 0 0 0 0 -5.3349 7.3922 -1.4958 H 0 0 0 0 0 0 -7.8759 5.0861 -1.6598 H 0 0 0 0 0 0 -7.4641 2.5783 -1.4732 H 0 0 0 0 0 0 -5.1338 3.0495 1.9068 H 0 0 0 0 0 0 -5.4149 5.5669 1.8893 H 0 0 0 0 0 0 -3.5190 2.4874 0.0975 H 0 0 0 0 0 0 -1.3502 2.4729 0.0487 H 0 0 0 0 0 0 0.2100 3.4086 1.3063 H 0 0 0 0 0 0 2.0674 5.0301 1.0829 H 0 0 0 0 0 0 4.0274 4.4980 -0.3520 H 0 0 0 0 0 0 4.1295 2.3260 -1.5630 H 0 0 0 0 0 0 2.2663 0.6952 -1.3551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M CHG 2 8 1 16 -1 M END > ZINC02196877 > 41.0938 > 7.34554e-05 > 1 > ZINC02196877-2056 $$$$ ZINC02198025 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4686 -1.1039 2.4716 C 0 0 0 0 0 0 -0.3218 -0.3127 3.0917 C 0 0 0 0 0 0 0.2362 -0.6931 4.2528 C 0 0 0 0 0 0 1.3238 0.0686 4.8135 C 0 0 0 0 0 0 1.7905 1.1682 4.1767 C 0 0 0 0 0 0 1.2432 1.5540 2.8622 C 0 0 0 0 0 0 1.7309 2.4697 2.1942 O 0 0 0 0 0 0 0.1707 0.8316 2.4037 N 0 0 0 0 0 0 -0.4643 1.2583 1.1392 C 0 0 0 0 0 0 0.2527 0.6696 -0.0900 C 0 0 0 0 0 0 -0.4247 1.0757 -1.3834 C 0 0 0 0 0 0 -1.3896 0.2367 -1.9757 C 0 0 0 0 0 0 -2.0234 0.6193 -3.1742 C 0 0 0 0 0 0 -1.6996 1.8511 -3.7961 C 0 0 0 0 0 0 -0.7351 2.6826 -3.1933 C 0 0 0 0 0 0 -0.1002 2.3022 -1.9957 C 0 0 0 0 0 0 -2.2689 2.3037 -4.9662 O 0 0 0 0 0 0 -3.2415 1.4849 -5.5983 C 0 0 0 0 0 0 2.9175 2.0130 4.7689 C 0 0 2 0 0 0 3.7084 2.0626 4.0185 H 0 0 0 0 0 0 3.5253 1.3268 5.9794 C 0 0 0 0 0 0 2.9850 0.2135 6.5211 C 0 0 0 0 0 0 1.8573 -0.3723 6.0023 O 0 0 0 0 0 0 3.4623 -0.4678 7.6244 N 0 0 0 0 0 0 4.7175 1.9146 6.5030 C 0 0 0 0 0 0 5.6973 2.3501 6.9414 N 0 0 0 0 0 0 2.4753 3.4337 5.1061 C 0 0 0 0 0 0 1.4927 3.6570 6.0965 C 0 0 0 0 0 0 1.0844 4.9689 6.4068 C 0 0 0 0 0 0 1.6532 6.0634 5.7296 C 0 0 0 0 0 0 2.6310 5.8464 4.7412 C 0 0 0 0 0 0 3.0420 4.5355 4.4295 C 0 0 0 0 0 0 1.2582 7.3231 6.0278 F 0 0 0 0 0 0 -1.3167 -1.2933 1.4095 H 0 0 0 0 0 0 -1.5684 -2.0785 2.9508 H 0 0 0 0 0 0 -2.4139 -0.5767 2.6053 H 0 0 0 0 0 0 -0.1261 -1.5657 4.7781 H 0 0 0 0 0 0 -0.4638 2.3479 1.0657 H 0 0 0 0 0 0 -1.5237 1.0097 1.1148 H 0 0 0 0 0 0 0.2909 -0.4183 -0.0314 H 0 0 0 0 0 0 1.2904 1.0055 -0.1198 H 0 0 0 0 0 0 -1.6500 -0.7045 -1.5136 H 0 0 0 0 0 0 -2.7559 -0.0508 -3.5965 H 0 0 0 0 0 0 -0.4813 3.6244 -3.6573 H 0 0 0 0 0 0 0.6344 2.9573 -1.5491 H 0 0 0 0 0 0 -4.1078 1.3262 -4.9547 H 0 0 0 0 0 0 -3.5912 1.9774 -6.5055 H 0 0 0 0 0 0 -2.8229 0.5200 -5.8875 H 0 0 0 0 0 0 4.2762 -0.1744 8.1505 H 0 0 0 0 0 0 2.9896 -1.2892 7.9765 H 0 0 0 0 0 0 1.0475 2.8240 6.6220 H 0 0 0 0 0 0 0.3340 5.1417 7.1638 H 0 0 0 0 0 0 3.0619 6.6891 4.2213 H 0 0 0 0 0 0 3.7863 4.3831 3.6609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02198025 > 19_S_5_21_27_20 > 53.1867 > 0.000141333 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02198025-2057 $$$$ ZINC02199578 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.1719 5.2673 -2.5962 C 0 0 0 0 0 0 -0.0466 4.5925 -2.3174 O 0 0 0 0 0 0 -0.0317 3.5831 -1.3808 C 0 0 0 0 0 0 1.1216 3.1703 -0.6684 C 0 0 0 0 0 0 1.0427 2.1219 0.2688 C 0 0 0 0 0 0 -0.1858 1.4781 0.5093 C 0 0 0 0 0 0 -1.3445 1.8881 -0.1848 C 0 0 0 0 0 0 -1.2554 2.9313 -1.1321 C 0 0 0 0 0 0 -2.6463 1.1922 0.0601 C 0 0 0 0 0 0 -2.6398 -0.1132 -0.0430 N 0 0 0 0 0 0 -3.8512 -0.7320 0.1573 C 0 0 0 0 0 0 -5.0440 -0.1444 0.4701 C 0 0 0 0 0 0 -6.1290 -1.0681 0.5934 C 0 0 0 0 0 0 -5.7245 -2.3609 0.3829 C 0 0 0 0 0 0 -4.0209 -2.4612 0.0176 S 0 0 0 0 0 0 -6.6099 -3.5634 0.4287 C 0 0 0 0 0 0 -8.4810 -1.9398 0.5572 C 0 0 0 0 0 0 -7.5583 -0.7616 0.9339 C 0 0 0 0 0 0 -8.9134 -4.3468 0.9530 C 0 0 0 0 0 0 -8.4479 -5.5553 1.7420 C 0 0 0 0 0 0 -7.8616 -6.6562 1.0792 C 0 0 0 0 0 0 -7.4091 -7.7656 1.8188 C 0 0 0 0 0 0 -7.5439 -7.7815 3.2197 C 0 0 0 0 0 0 -8.1362 -6.6904 3.8829 C 0 0 0 0 0 0 -8.5895 -5.5788 3.1470 C 0 0 0 0 0 0 -5.0335 1.3295 0.6394 C 0 0 0 0 0 0 -6.0462 1.9541 0.9668 O 0 0 0 0 0 0 -3.8272 1.9110 0.4208 N 0 0 0 0 0 0 -3.7542 3.2959 0.6198 N 0 0 0 0 0 0 0.9953 6.0308 -3.3538 H 0 0 0 0 0 0 1.5628 5.7681 -1.7094 H 0 0 0 0 0 0 1.9262 4.5835 -2.9879 H 0 0 0 0 0 0 2.0812 3.6391 -0.8264 H 0 0 0 0 0 0 1.9297 1.8094 0.8012 H 0 0 0 0 0 0 -0.2352 0.6686 1.2241 H 0 0 0 0 0 0 -2.1337 3.2432 -1.6789 H 0 0 0 0 0 0 -6.7523 -3.9392 -0.5860 H 0 0 0 0 0 0 -6.1156 -4.3557 0.9935 H 0 0 0 0 0 0 -8.5949 -1.9867 -0.5279 H 0 0 0 0 0 0 -9.4754 -1.7585 0.9686 H 0 0 0 0 0 0 -7.6426 -0.5398 1.9990 H 0 0 0 0 0 0 -7.8945 0.1382 0.4152 H 0 0 0 0 0 0 -9.8767 -4.0322 1.3590 H 0 0 0 0 0 0 -9.0911 -4.6181 -0.0896 H 0 0 0 0 0 0 -7.7552 -6.6698 0.0032 H 0 0 0 0 0 0 -6.9629 -8.6119 1.3140 H 0 0 0 0 0 0 -7.2009 -8.6370 3.7858 H 0 0 0 0 0 0 -8.2472 -6.7147 4.9587 H 0 0 0 0 0 0 -9.0516 -4.7583 3.6781 H 0 0 0 0 0 0 -4.6999 3.6334 0.8049 H 0 0 0 0 0 0 -3.1830 3.4901 1.4399 H 0 0 0 0 0 0 -7.9309 -3.2383 1.0426 N 0 3 1 0 0 0 -7.7422 -3.1163 2.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02199578 > 52_S_16_19_17_53 > 50.1196 > 0.000126622 > 1 > 52_S_16_19_17_53 > 52_S_16_19_17_53 > ZINC02199578-2058 $$$$ ZINC02199827 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9708 -0.4580 -2.0231 C 0 0 0 0 0 0 -2.9012 0.6560 -2.4510 C 0 0 0 0 0 0 -3.6897 0.5684 -3.6059 C 0 0 0 0 0 0 -4.4959 1.6800 -3.8885 C 0 0 0 0 0 0 -4.5027 2.7679 -3.0998 N 0 0 0 0 0 0 -3.7283 2.7400 -2.0229 C 0 0 0 0 0 0 -2.9310 1.7428 -1.6672 N 0 0 0 0 0 0 -3.7443 3.8927 -1.2805 N 0 0 0 0 0 0 -3.0983 4.2137 0.2902 S 0 0 0 0 0 0 -4.0498 3.6389 1.2543 O 0 0 0 0 0 0 -2.8132 5.6575 0.2919 O 0 0 0 0 0 0 -1.5422 3.3266 0.3603 C 0 0 0 0 0 0 -1.4397 2.1455 1.1198 C 0 0 0 0 0 0 -0.2394 1.4073 1.0974 C 0 0 0 0 0 0 0.8641 1.8447 0.3306 C 0 0 0 0 0 0 0.7515 3.0472 -0.4048 C 0 0 0 0 0 0 -0.4464 3.7909 -0.3907 C 0 0 0 0 0 0 2.0948 1.0352 0.2714 C 0 0 0 0 0 0 3.3676 1.4825 0.6883 C 0 0 0 0 0 0 3.5906 2.7582 1.2564 C 0 0 0 0 0 0 4.8891 3.1344 1.6480 C 0 0 0 0 0 0 5.9607 2.2394 1.4771 C 0 0 0 0 0 0 5.7277 0.9682 0.9188 C 0 0 0 0 0 0 4.4366 0.5720 0.5225 C 0 0 0 0 0 0 4.2404 -0.6484 0.0009 N 0 0 0 0 0 0 3.0004 -0.9526 -0.3405 C 0 0 0 0 0 0 1.9218 -0.1959 -0.2388 N 0 0 0 0 0 0 2.7540 -2.5973 -1.0352 S 0 0 0 0 0 0 -5.3902 1.7188 -5.1076 C 0 0 0 0 0 0 -1.0111 -0.0523 -1.6995 H 0 0 0 0 0 0 -2.4050 -1.0097 -1.1898 H 0 0 0 0 0 0 -1.7857 -1.1540 -2.8408 H 0 0 0 0 0 0 -3.6745 -0.3044 -4.2426 H 0 0 0 0 0 0 -4.3815 4.5808 -1.6331 H 0 0 0 0 0 0 -2.2947 1.7934 1.6784 H 0 0 0 0 0 0 -0.1669 0.4812 1.6491 H 0 0 0 0 0 0 1.5854 3.3845 -1.0032 H 0 0 0 0 0 0 -0.5464 4.6961 -0.9718 H 0 0 0 0 0 0 2.7759 3.4524 1.4041 H 0 0 0 0 0 0 5.0637 4.1100 2.0834 H 0 0 0 0 0 0 6.9586 2.5252 1.7777 H 0 0 0 0 0 0 6.5432 0.2737 0.7896 H 0 0 0 0 0 0 4.0381 -2.9447 -0.9278 H 0 0 0 0 0 0 -4.8500 2.1411 -5.9545 H 0 0 0 0 0 0 -5.7258 0.7168 -5.3742 H 0 0 0 0 0 0 -6.2717 2.3329 -4.9210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02199827 > -210 > 9.67807e-05 > 1 > ZINC02199827-2059 $$$$ ZINC02199962 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.9946 10.9498 -0.2005 C 0 0 0 0 0 0 -6.8263 11.7432 -0.3177 O 0 0 0 0 0 0 -5.7202 11.1954 -0.8379 C 0 0 0 0 0 0 -5.6277 10.0358 -1.2428 O 0 0 0 0 0 0 -4.5552 12.1894 -0.8902 C 0 0 0 0 0 0 -3.2339 11.5769 -1.3293 C 0 0 0 0 0 0 -2.9174 11.4760 -2.7000 C 0 0 0 0 0 0 -1.6956 10.9060 -3.1051 C 0 0 0 0 0 0 -0.7834 10.4207 -2.1457 C 0 0 0 0 0 0 -1.0878 10.5518 -0.7706 C 0 0 0 0 0 0 -2.3106 11.1199 -0.3662 C 0 0 0 0 0 0 0.4457 9.8749 -2.6085 N 0 0 0 0 0 0 1.1915 8.8439 -2.1315 C 0 0 0 0 0 0 2.7881 8.7388 -2.5903 S 0 0 0 0 0 0 0.5610 8.0454 -1.2196 N 0 0 0 0 0 0 1.2828 7.3791 -0.1256 C 0 0 0 0 0 0 1.5590 5.8974 -0.4450 C 0 0 0 0 0 0 0.3329 5.2030 -0.8396 N 0 0 0 0 0 0 -0.3918 5.8717 -1.9202 C 0 0 0 0 0 0 -0.6805 7.3431 -1.5786 C 0 0 0 0 0 0 -0.0994 4.0648 -0.2434 C 0 0 0 0 0 0 0.8259 3.0871 0.1887 C 0 0 0 0 0 0 0.3836 1.9017 0.8075 C 0 0 0 0 0 0 -0.9914 1.6775 1.0055 C 0 0 0 0 0 0 -1.9243 2.6435 0.5825 C 0 0 0 0 0 0 -1.4793 3.8278 -0.0379 C 0 0 0 0 0 0 -3.2605 2.4394 0.7731 O 0 0 0 0 0 0 -8.3242 10.5964 -1.1785 H 0 0 0 0 0 0 -7.8139 10.0842 0.4385 H 0 0 0 0 0 0 -8.8008 11.5363 0.2398 H 0 0 0 0 0 0 -4.4345 12.6370 0.0961 H 0 0 0 0 0 0 -4.8196 12.9971 -1.5723 H 0 0 0 0 0 0 -3.6157 11.8261 -3.4466 H 0 0 0 0 0 0 -1.4735 10.8302 -4.1597 H 0 0 0 0 0 0 -0.3919 10.2171 -0.0150 H 0 0 0 0 0 0 -2.5363 11.1992 0.6874 H 0 0 0 0 0 0 0.8716 10.3587 -3.3834 H 0 0 0 0 0 0 0.6634 7.4421 0.7694 H 0 0 0 0 0 0 2.2114 7.8958 0.1210 H 0 0 0 0 0 0 2.0102 5.4330 0.4321 H 0 0 0 0 0 0 2.2882 5.8144 -1.2523 H 0 0 0 0 0 0 0.2218 5.8207 -2.8210 H 0 0 0 0 0 0 -1.3187 5.3547 -2.1685 H 0 0 0 0 0 0 -1.3722 7.4016 -0.7375 H 0 0 0 0 0 0 -1.1851 7.8105 -2.4246 H 0 0 0 0 0 0 1.8847 3.2290 0.0317 H 0 0 0 0 0 0 1.1031 1.1623 1.1264 H 0 0 0 0 0 0 -1.3165 0.7640 1.4813 H 0 0 0 0 0 0 -2.2121 4.5621 -0.3357 H 0 0 0 0 0 0 -3.4651 1.6204 1.1961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02199962 > 34.954 > 6.71699e-05 > 1 > ZINC02199962-2060 $$$$ ZINC02200013 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.5261 -1.0593 -0.1674 C 0 0 0 0 0 0 0.4577 -0.3076 0.3889 O 0 0 0 0 0 0 -0.8233 -0.7932 0.2458 C 0 0 0 0 0 0 -1.1533 -1.9875 -0.4397 C 0 0 0 0 0 0 -2.4943 -2.4071 -0.5366 C 0 0 0 0 0 0 -3.5301 -1.6526 0.0526 C 0 0 0 0 0 0 -3.2020 -0.4534 0.7277 C 0 0 0 0 0 0 -1.8608 -0.0362 0.8224 C 0 0 0 0 0 0 -4.8590 -2.1329 -0.1066 N 0 0 0 0 0 0 -5.9664 -1.8199 0.5898 C 0 0 0 0 0 0 -5.9926 -1.0543 1.5499 O 0 0 0 0 0 0 -7.2552 -2.5072 0.1430 C 0 0 0 0 0 0 -8.4630 -1.5443 0.1089 C 0 0 2 0 0 0 -8.4397 -0.8442 0.9452 H 0 0 0 0 0 0 -9.7930 -2.2829 0.1987 C 0 0 0 0 0 0 -10.0383 -3.0904 1.0905 O 0 0 0 0 0 0 -10.6563 -1.9860 -0.7735 N 0 0 0 0 0 0 -10.2658 -1.1174 -1.7688 C 0 0 0 0 0 0 -11.0955 -0.8361 -2.7163 N 0 0 0 0 0 0 -10.5055 0.0614 -3.6461 N 0 0 0 0 0 0 -11.3324 0.5123 -4.4974 C 0 0 0 0 0 0 -10.9875 1.4661 -5.5754 C 0 0 0 0 0 0 -9.6716 1.9643 -5.7231 C 0 0 0 0 0 0 -9.3597 2.8720 -6.7549 C 0 0 0 0 0 0 -10.3607 3.2914 -7.6504 C 0 0 0 0 0 0 -11.6733 2.8026 -7.5127 C 0 0 0 0 0 0 -11.9845 1.8949 -6.4803 C 0 0 0 0 0 0 -9.9808 4.4014 -8.9139 Cl 0 0 0 0 0 0 -8.5579 -0.6013 -1.4232 S 0 0 0 0 0 0 2.4681 -0.5510 0.0379 H 0 0 0 0 0 0 1.5857 -2.0548 0.2745 H 0 0 0 0 0 0 1.4291 -1.1484 -1.2503 H 0 0 0 0 0 0 -0.3949 -2.6005 -0.9012 H 0 0 0 0 0 0 -2.7154 -3.3224 -1.0653 H 0 0 0 0 0 0 -3.9607 0.1701 1.1761 H 0 0 0 0 0 0 -1.6244 0.8797 1.3437 H 0 0 0 0 0 0 -4.9801 -2.8344 -0.8186 H 0 0 0 0 0 0 -7.1270 -2.9831 -0.8295 H 0 0 0 0 0 0 -7.4351 -3.3121 0.8572 H 0 0 0 0 0 0 -11.5677 -2.4112 -0.7935 H 0 0 0 0 0 0 -12.3819 0.2006 -4.4685 H 0 0 0 0 0 0 -8.8934 1.6506 -5.0410 H 0 0 0 0 0 0 -8.3522 3.2475 -6.8596 H 0 0 0 0 0 0 -12.4406 3.1260 -8.2009 H 0 0 0 0 0 0 -12.9972 1.5290 -6.3879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02200013 > 13_R_29_15_12_14 > -20.9945 > 8.93547e-05 > 1 > 13_R_29_15_12_14 > 13_R_29_15_12_14 > ZINC02200013-2061 $$$$ ZINC02200411 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5689 2.8186 -4.6587 C 0 0 0 0 0 0 -4.8114 2.4869 -3.3773 C 0 0 0 0 0 0 -5.0183 3.1842 -2.2481 C 0 0 0 0 0 0 -4.2931 2.8465 -1.0492 C 0 0 0 0 0 0 -3.4031 1.8263 -1.0504 C 0 0 0 0 0 0 -3.2257 0.9970 -2.2579 C 0 0 0 0 0 0 -2.5290 -0.0221 -2.2572 O 0 0 0 0 0 0 -3.8913 1.4014 -3.3874 N 0 0 0 0 0 0 -3.6501 0.6550 -4.6400 C 0 0 0 0 0 0 -4.5502 -0.5897 -4.7490 C 0 0 0 0 0 0 -4.3291 -1.3306 -6.0524 C 0 0 0 0 0 0 -5.1447 -1.0638 -7.1702 C 0 0 0 0 0 0 -4.9330 -1.7483 -8.3831 C 0 0 0 0 0 0 -3.8980 -2.7105 -8.4933 C 0 0 0 0 0 0 -3.0875 -2.9670 -7.3697 C 0 0 0 0 0 0 -3.2975 -2.2843 -6.1564 C 0 0 0 0 0 0 -3.6203 -3.4249 -9.6382 O 0 0 0 0 0 0 -4.4243 -3.1910 -10.7848 C 0 0 0 0 0 0 -2.5943 1.4755 0.1971 C 0 0 2 0 0 0 -2.7801 0.4233 0.4184 H 0 0 0 0 0 0 -3.0881 2.2605 1.3995 C 0 0 0 0 0 0 -4.0038 3.2473 1.2861 C 0 0 0 0 0 0 -4.5505 3.5950 0.0761 O 0 0 0 0 0 0 -4.5030 4.0160 2.3203 N 0 0 0 0 0 0 -2.5483 1.8801 2.6666 C 0 0 0 0 0 0 -2.1520 1.5855 3.7151 N 0 0 0 0 0 0 -1.1202 1.6813 -0.0056 C 0 0 0 0 0 0 -0.1420 0.7203 -0.0438 C 0 0 0 0 0 0 1.1619 1.2544 -0.2580 C 0 0 0 0 0 0 1.1620 2.6185 -0.3835 C 0 0 0 0 0 0 -0.4441 3.2755 -0.2460 S 0 0 0 0 0 0 -5.9797 1.9321 -5.1405 H 0 0 0 0 0 0 -6.4118 3.4781 -4.4485 H 0 0 0 0 0 0 -4.9183 3.3360 -5.3647 H 0 0 0 0 0 0 -5.7207 4.0056 -2.2285 H 0 0 0 0 0 0 -3.7710 1.2881 -5.5171 H 0 0 0 0 0 0 -2.6042 0.3465 -4.6993 H 0 0 0 0 0 0 -4.3526 -1.2731 -3.9216 H 0 0 0 0 0 0 -5.6020 -0.3150 -4.6665 H 0 0 0 0 0 0 -5.9364 -0.3318 -7.1039 H 0 0 0 0 0 0 -5.5789 -1.5163 -9.2154 H 0 0 0 0 0 0 -2.2947 -3.6970 -7.4422 H 0 0 0 0 0 0 -2.6617 -2.4945 -5.3079 H 0 0 0 0 0 0 -4.3459 -2.1567 -11.1221 H 0 0 0 0 0 0 -4.0831 -3.8297 -11.5994 H 0 0 0 0 0 0 -5.4709 -3.4318 -10.5936 H 0 0 0 0 0 0 -5.1490 4.7723 2.1407 H 0 0 0 0 0 0 -4.1709 3.9430 3.2738 H 0 0 0 0 0 0 -0.3168 -0.3406 0.0669 H 0 0 0 0 0 0 2.0392 0.6258 -0.3134 H 0 0 0 0 0 0 2.0025 3.2768 -0.5504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02200411 > 19_S_27_5_21_20 > 53.1147 > 7.78964e-05 > 1 > 19_S_27_5_21_20 > 19_S_27_5_21_20 > ZINC02200411-2062 $$$$ ZINC02200413 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0600 1.2357 -0.1149 C 0 0 0 0 0 0 -0.8083 1.6896 1.1340 C 0 0 0 0 0 0 -2.1341 1.9034 1.1098 C 0 0 0 0 0 0 -2.8162 2.3376 2.3030 C 0 0 0 0 0 0 -2.1288 2.5351 3.4525 C 0 0 0 0 0 0 -0.6610 2.3861 3.4751 C 0 0 0 0 0 0 0.0141 2.6888 4.4635 O 0 0 0 0 0 0 -0.0715 1.9101 2.3313 N 0 0 0 0 0 0 1.3829 1.6485 2.3572 C 0 0 0 0 0 0 2.2000 2.9193 2.0593 C 0 0 0 0 0 0 3.6896 2.6410 2.0558 C 0 0 0 0 0 0 4.4181 2.6768 3.2613 C 0 0 0 0 0 0 5.8013 2.4111 3.2636 C 0 0 0 0 0 0 6.4751 2.1039 2.0551 C 0 0 0 0 0 0 5.7358 2.0689 0.8561 C 0 0 0 0 0 0 4.3530 2.3341 0.8514 C 0 0 0 0 0 0 7.8224 1.8310 1.9647 O 0 0 0 0 0 0 8.5928 1.8628 3.1569 C 0 0 0 0 0 0 -2.8360 2.9571 4.7391 C 0 0 1 0 0 0 -2.3587 3.8755 5.0847 H 0 0 0 0 0 0 -4.2891 3.3047 4.4679 C 0 0 0 0 0 0 -4.8678 3.0858 3.2670 C 0 0 0 0 0 0 -4.1737 2.5426 2.2147 O 0 0 0 0 0 0 -6.1801 3.3628 2.9342 N 0 0 0 0 0 0 -5.0073 3.9022 5.5490 C 0 0 0 0 0 0 -5.6162 4.4108 6.3939 N 0 0 0 0 0 0 -2.7291 1.9139 5.8146 C 0 0 0 0 0 0 -2.0521 2.0091 7.0039 C 0 0 0 0 0 0 -2.1496 0.8318 7.8013 C 0 0 0 0 0 0 -2.8988 -0.1497 7.2083 C 0 0 0 0 0 0 -3.4970 0.3517 5.6523 S 0 0 0 0 0 0 0.1994 0.1789 -0.0427 H 0 0 0 0 0 0 0.8484 1.8117 -0.2881 H 0 0 0 0 0 0 -0.6812 1.3589 -1.0028 H 0 0 0 0 0 0 -2.7012 1.7461 0.2031 H 0 0 0 0 0 0 1.6770 1.2543 3.3322 H 0 0 0 0 0 0 1.6622 0.8493 1.6731 H 0 0 0 0 0 0 1.9130 3.3472 1.0985 H 0 0 0 0 0 0 1.9903 3.6879 2.8048 H 0 0 0 0 0 0 3.9168 2.9062 4.1911 H 0 0 0 0 0 0 6.3222 2.4487 4.2077 H 0 0 0 0 0 0 6.2394 1.8348 -0.0703 H 0 0 0 0 0 0 3.8075 2.2988 -0.0803 H 0 0 0 0 0 0 8.2443 1.1209 3.8766 H 0 0 0 0 0 0 9.6310 1.6299 2.9206 H 0 0 0 0 0 0 8.5736 2.8515 3.6176 H 0 0 0 0 0 0 -6.8582 3.7105 3.6005 H 0 0 0 0 0 0 -6.5482 3.1187 2.0250 H 0 0 0 0 0 0 -1.4889 2.8744 7.3239 H 0 0 0 0 0 0 -1.6711 0.7495 8.7668 H 0 0 0 0 0 0 -3.1345 -1.1344 7.5856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02200413 > 19_R_27_5_21_20 > 52.9687 > 8.76179e-05 > 1 > 19_R_27_5_21_20 > 19_R_27_5_21_20 > ZINC02200413-2063 $$$$ ZINC02200863 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.1615 1.1208 -0.0162 C 0 0 0 0 0 0 -0.7251 1.6185 1.2812 C 0 0 0 0 0 0 -0.0238 1.9281 2.4983 C 0 0 0 0 0 0 1.3073 1.9214 2.9945 C 0 0 0 0 0 0 1.5548 2.3324 4.3404 C 0 0 0 0 0 0 0.4704 2.7450 5.1715 C 0 0 0 0 0 0 -1.0243 2.3397 3.4058 C 0 0 0 0 0 0 -2.2148 2.2451 2.7003 N 0 0 0 0 0 0 -2.0142 1.8320 1.4208 N 0 0 0 0 0 0 -3.5270 2.5332 3.1427 C 0 0 0 0 0 0 -3.9938 2.0210 4.3746 C 0 0 0 0 0 0 -5.2995 2.3190 4.8132 C 0 0 0 0 0 0 -6.1440 3.1242 4.0252 C 0 0 0 0 0 0 -5.6862 3.6274 2.7929 C 0 0 0 0 0 0 -4.3824 3.3303 2.3495 C 0 0 0 0 0 0 -7.7368 3.4898 4.5693 Cl 0 0 0 0 0 0 0.6071 3.1557 6.4465 N 0 0 0 0 0 0 2.9231 2.3157 4.8559 C 0 0 0 0 0 0 4.0037 2.3060 5.2643 N 0 0 0 0 0 0 2.3844 1.4518 2.1026 C 0 0 0 0 0 0 3.2169 2.3647 1.4204 C 0 0 0 0 0 0 4.2404 1.8996 0.5729 C 0 0 0 0 0 0 4.4424 0.5173 0.3964 C 0 0 0 0 0 0 3.6159 -0.4128 1.0706 C 0 0 0 0 0 0 2.5970 0.0687 1.9140 C 0 0 0 0 0 0 1.8091 -0.8448 2.5482 O 0 0 0 0 0 0 3.7250 -1.7829 0.9651 O 0 0 0 0 0 0 4.7738 -2.3078 0.1615 C 0 0 0 0 0 0 0.2097 0.1001 0.0816 H 0 0 0 0 0 0 0.6663 1.7426 -0.3576 H 0 0 0 0 0 0 -0.9117 1.1173 -0.8084 H 0 0 0 0 0 0 -3.3761 1.3741 4.9800 H 0 0 0 0 0 0 -5.6666 1.9223 5.7495 H 0 0 0 0 0 0 -6.3412 4.2377 2.1869 H 0 0 0 0 0 0 -4.0463 3.7171 1.3974 H 0 0 0 0 0 0 -0.1452 3.4440 7.0589 H 0 0 0 0 0 0 1.5207 3.1745 6.8931 H 0 0 0 0 0 0 3.0814 3.4296 1.5460 H 0 0 0 0 0 0 4.8791 2.6040 0.0572 H 0 0 0 0 0 0 5.2383 0.1963 -0.2596 H 0 0 0 0 0 0 2.1345 -1.7131 2.3290 H 0 0 0 0 0 0 4.6656 -2.0085 -0.8820 H 0 0 0 0 0 0 5.7528 -1.9945 0.5271 H 0 0 0 0 0 0 4.7442 -3.3970 0.1951 H 0 0 0 0 0 0 -0.7834 2.7372 4.6789 N 0 3 0 0 0 0 -1.5699 3.0348 5.2545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 17 1 0 0 0 6 45 2 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02200863 > 37.086 > 7.07764e-05 > 1 > ZINC02200863-2064 $$$$ ZINC02201639 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.0694 -0.9914 1.3404 C 0 0 0 0 0 0 -4.7065 0.3891 1.2938 C 0 0 0 0 0 0 -6.0450 0.5551 1.2911 C 0 0 0 0 0 0 -6.6371 1.8689 1.2466 C 0 0 0 0 0 0 -5.8321 2.9411 1.2076 C 0 0 0 0 0 0 -4.4209 2.8298 1.2084 N 0 0 0 0 0 0 -3.8028 1.5382 1.2518 C 0 0 0 0 0 0 -2.5073 1.4366 1.2525 N 0 0 0 0 0 0 -1.6944 2.5676 1.2108 C 0 0 0 0 0 0 -2.2198 3.8049 1.1692 C 0 0 0 0 0 0 -3.6773 3.9802 1.1675 C 0 0 0 0 0 0 -4.1815 5.1054 1.1317 O 0 0 0 0 0 0 -1.3703 4.9740 1.1260 C 0 0 0 0 0 0 -0.0268 4.8442 1.1266 C 0 0 0 0 0 0 0.5214 3.5075 1.1789 C 0 0 0 0 0 0 2.4296 4.2032 1.1799 H 0 0 0 0 0 0 -0.2919 2.3942 1.2156 N 0 0 0 0 0 0 0.3083 1.0151 1.2606 C 0 0 0 0 0 0 1.0858 0.6519 -0.0218 C 0 0 0 0 0 0 1.0770 0.7326 2.5684 C 0 0 0 0 0 0 0.8439 6.0407 1.0847 C 0 0 0 0 0 0 2.0717 5.9870 1.1545 O 0 0 0 0 0 0 0.2212 7.2215 0.9552 N 0 0 0 0 0 0 0.9031 8.5063 0.8905 C 0 0 0 0 0 0 -0.0967 9.6452 0.8277 C 0 0 0 0 0 0 -0.0641 10.5622 -0.2449 C 0 0 0 0 0 0 -1.0011 11.6131 -0.3062 C 0 0 0 0 0 0 -1.9721 11.7532 0.7027 C 0 0 0 0 0 0 -2.0058 10.8436 1.7759 C 0 0 0 0 0 0 -1.0706 9.7916 1.8402 C 0 0 0 0 0 0 -2.8725 12.7605 0.6412 F 0 0 0 0 0 0 -3.4453 -1.0981 2.2284 H 0 0 0 0 0 0 -4.8261 -1.7763 1.3695 H 0 0 0 0 0 0 -3.4495 -1.1597 0.4591 H 0 0 0 0 0 0 -6.6954 -0.3082 1.3225 H 0 0 0 0 0 0 -7.7130 1.9873 1.2447 H 0 0 0 0 0 0 -6.2373 3.9448 1.1733 H 0 0 0 0 0 0 -1.8565 5.9395 1.0982 H 0 0 0 0 0 0 -0.4967 0.2844 1.2799 H 0 0 0 0 0 0 0.9334 -0.3988 -0.2747 H 0 0 0 0 0 0 2.1615 0.7971 0.0769 H 0 0 0 0 0 0 0.7476 1.2343 -0.8803 H 0 0 0 0 0 0 2.1534 0.8704 2.4679 H 0 0 0 0 0 0 0.7338 1.3681 3.3864 H 0 0 0 0 0 0 0.9215 -0.3000 2.8859 H 0 0 0 0 0 0 -0.7830 7.2614 0.8751 H 0 0 0 0 0 0 1.5347 8.6402 1.7711 H 0 0 0 0 0 0 1.5627 8.5295 0.0208 H 0 0 0 0 0 0 0.6758 10.4695 -1.0272 H 0 0 0 0 0 0 -0.9794 12.3172 -1.1253 H 0 0 0 0 0 0 -2.7508 10.9623 2.5493 H 0 0 0 0 0 0 -1.1012 9.1073 2.6756 H 0 0 0 0 0 0 1.8653 3.3446 1.1915 N 0 3 0 0 0 0 2.3246 2.4467 1.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 17 1 0 0 0 15 53 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02201639 > 80.9641 > 8.64069e-05 > 1 > ZINC02201639-2065 $$$$ ZINC02202077 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.4939 -3.9245 -1.7561 C 0 0 0 0 0 0 -7.6214 -2.6376 -0.9363 C 0 0 0 0 0 0 -6.3475 -2.0270 -0.8274 O 0 0 0 0 0 0 -6.2218 -0.8743 -0.1421 C 0 0 0 0 0 0 -7.1659 -0.3032 0.4068 O 0 0 0 0 0 0 -4.8214 -0.3596 -0.1167 C 0 0 0 0 0 0 -4.5377 0.8426 0.5684 C 0 0 0 0 0 0 -3.2260 1.3536 0.6116 C 0 0 0 0 0 0 -2.1675 0.6703 -0.0227 C 0 0 0 0 0 0 -2.4488 -0.5287 -0.7200 C 0 0 0 0 0 0 -3.7614 -1.0387 -0.7625 C 0 0 0 0 0 0 -0.8755 1.2603 0.0528 N 0 0 0 0 0 0 0.3292 0.7112 -0.1809 C 0 0 0 0 0 0 0.5140 -0.4605 -0.5015 O 0 0 0 0 0 0 1.5224 1.6475 -0.0069 C 0 0 0 0 0 0 2.8722 0.9392 -0.2065 C 0 0 0 0 0 0 4.0127 1.8737 -0.0274 C 0 0 0 0 0 0 4.6262 2.1723 1.1151 N 0 0 0 0 0 0 5.5234 3.0978 0.6745 C 0 0 0 0 0 0 5.4421 3.4473 -0.6024 N 0 0 0 0 0 0 4.4223 2.6149 -1.0868 O 0 0 0 0 0 0 6.4407 3.7704 1.6155 C 0 0 0 0 0 0 5.9128 4.2939 2.8188 C 0 0 0 0 0 0 6.7329 4.9583 3.7512 C 0 0 0 0 0 0 8.1066 5.1059 3.4922 C 0 0 0 0 0 0 8.6522 4.5815 2.3063 C 0 0 0 0 0 0 7.8322 3.9145 1.3729 C 0 0 0 0 0 0 8.5877 3.2587 -0.0380 Cl 0 0 0 0 0 0 -6.8086 -4.6261 -1.2799 H 0 0 0 0 0 0 -8.4609 -4.4174 -1.8567 H 0 0 0 0 0 0 -7.1190 -3.7153 -2.7582 H 0 0 0 0 0 0 -8.0113 -2.8613 0.0579 H 0 0 0 0 0 0 -8.3209 -1.9522 -1.4173 H 0 0 0 0 0 0 -5.3322 1.3804 1.0671 H 0 0 0 0 0 0 -3.0446 2.2751 1.1452 H 0 0 0 0 0 0 -1.6761 -1.0758 -1.2389 H 0 0 0 0 0 0 -3.9398 -1.9583 -1.3010 H 0 0 0 0 0 0 -0.8597 2.2169 0.3671 H 0 0 0 0 0 0 1.4312 2.4678 -0.7197 H 0 0 0 0 0 0 1.4871 2.0828 0.9925 H 0 0 0 0 0 0 2.9831 0.1171 0.5017 H 0 0 0 0 0 0 2.9344 0.5049 -1.2053 H 0 0 0 0 0 0 4.8575 4.1811 3.0215 H 0 0 0 0 0 0 6.3073 5.3527 4.6632 H 0 0 0 0 0 0 8.7426 5.6138 4.2032 H 0 0 0 0 0 0 9.7096 4.6834 2.1100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC02202077 > -1.32069 > 7.03764e-05 > 1 > ZINC02202077-2066 $$$$ ZINC02203385 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.8559 16.1917 6.2350 C 0 0 0 0 0 0 -8.1454 16.3256 4.8515 O 0 0 0 0 0 0 -7.4472 15.5394 3.9615 C 0 0 0 0 0 0 -7.7381 15.7115 2.5943 C 0 0 0 0 0 0 -7.0732 14.9508 1.6131 C 0 0 0 0 0 0 -6.1093 13.9898 1.9839 C 0 0 0 0 0 0 -5.8009 13.8244 3.3544 C 0 0 0 0 0 0 -6.4659 14.5879 4.3349 C 0 0 0 0 0 0 -5.4013 13.1942 0.9228 C 0 0 0 0 0 0 -5.1751 13.6988 -0.1758 O 0 0 0 0 0 0 -5.1463 11.9237 1.2724 N 0 0 0 0 0 0 -4.4734 10.9121 0.5635 C 0 0 0 0 0 0 -4.3840 9.6732 1.1316 N 0 0 0 0 0 0 -3.6942 9.0330 0.1913 C 0 0 0 0 0 0 -3.3901 9.8266 -0.8397 N 0 0 0 0 0 0 -2.8772 9.5627 -1.6718 H 0 0 0 0 0 0 -3.8840 11.0642 -0.6197 N 0 0 0 0 0 0 -3.2914 7.5931 0.2720 C 0 0 0 0 0 0 -2.5468 7.0087 -1.2847 S 0 0 0 0 0 0 -1.9045 5.4706 -0.7240 C 0 0 0 0 0 0 -0.7136 5.0172 -1.1244 N 0 0 0 0 0 0 -0.4598 3.7781 -0.5472 C 0 0 0 0 0 0 0.6940 2.9858 -0.7258 C 0 0 0 0 0 0 0.8356 1.7415 -0.0804 C 0 0 0 0 0 0 -0.1861 1.2655 0.7634 C 0 0 0 0 0 0 -1.3496 2.0326 0.9620 C 0 0 0 0 0 0 -1.4802 3.2744 0.3124 C 0 0 0 0 0 0 -2.8115 4.4238 0.3797 S 0 0 0 0 0 0 -8.0705 15.1833 6.5913 H 0 0 0 0 0 0 -6.8154 16.4386 6.4502 H 0 0 0 0 0 0 -8.4817 16.8812 6.8014 H 0 0 0 0 0 0 -8.4773 16.4404 2.2953 H 0 0 0 0 0 0 -7.3049 15.1052 0.5681 H 0 0 0 0 0 0 -5.0414 13.1231 3.6682 H 0 0 0 0 0 0 -6.2000 14.4298 5.3686 H 0 0 0 0 0 0 -5.4834 11.6474 2.1764 H 0 0 0 0 0 0 -4.1713 6.9958 0.5113 H 0 0 0 0 0 0 -2.5762 7.4778 1.0870 H 0 0 0 0 0 0 1.4763 3.3515 -1.3734 H 0 0 0 0 0 0 1.7291 1.1520 -0.2338 H 0 0 0 0 0 0 -0.0750 0.3088 1.2572 H 0 0 0 0 0 0 -2.1393 1.6741 1.6064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC02203385 > -14.1588 > 0.000125986 > 1 > ZINC02203385-2067 $$$$ ZINC02204794 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.3982 0.3965 -1.0454 C 0 0 0 0 0 0 -5.3582 1.5068 -0.9466 C 0 0 0 0 0 0 -4.0750 1.2312 -0.6596 C 0 0 0 0 0 0 -3.1209 2.3025 -0.5266 C 0 0 0 0 0 0 -3.5112 3.5886 -0.6826 C 0 0 0 0 0 0 -4.8937 3.9029 -1.0887 C 0 0 0 0 0 0 -5.2409 5.0542 -1.3651 O 0 0 0 0 0 0 -5.7739 2.8523 -1.1588 N 0 0 0 0 0 0 -7.1985 3.1341 -1.4546 C 0 0 0 0 0 0 -8.0735 3.3411 -0.2196 C 0 0 0 0 0 0 -9.2658 2.6044 -0.0801 C 0 0 0 0 0 0 -10.0826 2.7799 1.0513 C 0 0 0 0 0 0 -9.7239 3.7023 2.0650 C 0 0 0 0 0 0 -8.5346 4.4542 1.9285 C 0 0 0 0 0 0 -7.7212 4.2707 0.7826 C 0 0 0 0 0 0 -8.2345 5.3426 2.9409 O 0 0 0 0 0 0 -7.0247 6.0815 2.8581 C 0 0 0 0 0 0 -10.4772 3.9198 3.2004 O 0 0 0 0 0 0 -11.6868 3.1955 3.3606 C 0 0 0 0 0 0 -2.5359 4.7468 -0.4805 C 0 0 2 0 0 0 -2.5489 5.3431 -1.3945 H 0 0 0 0 0 0 -1.1149 4.2325 -0.3311 C 0 0 0 0 0 0 -0.8364 2.9162 -0.2104 C 0 0 0 0 0 0 -1.8226 1.9615 -0.2257 O 0 0 0 0 0 0 0.4199 2.3614 -0.0587 N 0 0 0 0 0 0 -0.0835 5.2210 -0.3475 C 0 0 0 0 0 0 0.7796 5.9928 -0.3784 N 0 0 0 0 0 0 -2.9275 5.6409 0.6929 C 0 0 0 0 0 0 -2.8903 5.1399 2.0136 C 0 0 0 0 0 0 -3.2535 5.9654 3.0956 C 0 0 0 0 0 0 -3.6614 7.2920 2.8644 C 0 0 0 0 0 0 -3.7052 7.7946 1.5510 C 0 0 0 0 0 0 -3.3382 6.9726 0.4675 C 0 0 0 0 0 0 -4.0223 8.0796 3.9038 F 0 0 0 0 0 0 -5.9867 -0.5513 -0.6962 H 0 0 0 0 0 0 -7.2697 0.6044 -0.4252 H 0 0 0 0 0 0 -6.7175 0.2500 -2.0776 H 0 0 0 0 0 0 -3.7535 0.2121 -0.4960 H 0 0 0 0 0 0 -7.3037 4.0285 -2.0711 H 0 0 0 0 0 0 -7.6234 2.3598 -2.0909 H 0 0 0 0 0 0 -9.5619 1.8942 -0.8385 H 0 0 0 0 0 0 -10.9839 2.1914 1.1187 H 0 0 0 0 0 0 -6.8229 4.8522 0.6582 H 0 0 0 0 0 0 -6.9229 6.7091 3.7433 H 0 0 0 0 0 0 -6.1582 5.4204 2.8227 H 0 0 0 0 0 0 -7.0145 6.7379 1.9869 H 0 0 0 0 0 0 -12.3909 3.4122 2.5562 H 0 0 0 0 0 0 -11.5051 2.1209 3.4055 H 0 0 0 0 0 0 -12.1584 3.4889 4.2984 H 0 0 0 0 0 0 0.5414 1.3628 0.0430 H 0 0 0 0 0 0 1.2686 2.9111 -0.0046 H 0 0 0 0 0 0 -2.5838 4.1209 2.2034 H 0 0 0 0 0 0 -3.2254 5.5839 4.1055 H 0 0 0 0 0 0 -4.0239 8.8117 1.3779 H 0 0 0 0 0 0 -3.3861 7.3684 -0.5371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02204794 > 20_S_5_22_28_21 > 60.4911 > 5.87649e-05 > 1 > 20_S_5_22_28_21 > 20_S_5_22_28_21 > ZINC02204794-2068 $$$$ ZINC02204796 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.8097 2.0851 3.0713 C 0 0 0 0 0 0 4.7051 1.5176 2.1897 C 0 0 0 0 0 0 3.5260 2.1473 2.0455 C 0 0 0 0 0 0 2.4933 1.5524 1.2307 C 0 0 0 0 0 0 2.6548 0.3054 0.7286 C 0 0 0 0 0 0 3.8679 -0.4656 1.0528 C 0 0 0 0 0 0 3.9623 -1.6770 0.8395 O 0 0 0 0 0 0 4.9085 0.2462 1.5876 N 0 0 0 0 0 0 6.2805 -0.2665 1.3727 C 0 0 0 0 0 0 6.6042 -0.4790 -0.1033 C 0 0 0 0 0 0 6.9133 -1.7594 -0.5991 C 0 0 0 0 0 0 7.1320 -1.9467 -1.9761 C 0 0 0 0 0 0 7.0437 -0.8561 -2.8768 C 0 0 0 0 0 0 6.7524 0.4349 -2.3804 C 0 0 0 0 0 0 6.5392 0.6138 -0.9917 C 0 0 0 0 0 0 6.6704 1.4588 -3.3018 O 0 0 0 0 0 0 6.2950 2.7499 -2.8489 C 0 0 0 0 0 0 7.2236 -0.9772 -4.2385 O 0 0 0 0 0 0 7.2373 -2.2813 -4.7987 C 0 0 0 0 0 0 1.6185 -0.3271 -0.1990 C 0 0 1 0 0 0 1.2398 -1.2033 0.3295 H 0 0 0 0 0 0 0.4266 0.5943 -0.3885 C 0 0 0 0 0 0 0.3596 1.8141 0.1889 C 0 0 0 0 0 0 1.3740 2.3082 0.9712 O 0 0 0 0 0 0 -0.6885 2.7077 0.0775 N 0 0 0 0 0 0 -0.6426 0.0865 -1.1891 C 0 0 0 0 0 0 -1.5414 -0.3004 -1.8094 N 0 0 0 0 0 0 2.1939 -0.7986 -1.5336 C 0 0 0 0 0 0 2.9590 0.0796 -2.3344 C 0 0 0 0 0 0 3.5162 -0.3700 -3.5479 C 0 0 0 0 0 0 3.3046 -1.6943 -3.9733 C 0 0 0 0 0 0 2.5346 -2.5693 -3.1855 C 0 0 0 0 0 0 1.9813 -2.1248 -1.9687 C 0 0 0 0 0 0 3.8389 -2.1280 -5.1392 F 0 0 0 0 0 0 6.5536 2.6074 2.4685 H 0 0 0 0 0 0 5.4009 2.8008 3.7857 H 0 0 0 0 0 0 6.3037 1.3077 3.6555 H 0 0 0 0 0 0 3.3437 3.0969 2.5292 H 0 0 0 0 0 0 7.0614 0.3826 1.7609 H 0 0 0 0 0 0 6.3860 -1.2088 1.9129 H 0 0 0 0 0 0 6.9526 -2.6096 0.0665 H 0 0 0 0 0 0 7.3542 -2.9439 -2.3216 H 0 0 0 0 0 0 6.3008 1.5843 -0.5858 H 0 0 0 0 0 0 6.2478 3.4283 -3.7005 H 0 0 0 0 0 0 5.3089 2.7375 -2.3824 H 0 0 0 0 0 0 7.0251 3.1535 -2.1463 H 0 0 0 0 0 0 6.3513 -2.8506 -4.5142 H 0 0 0 0 0 0 7.2433 -2.2047 -5.8858 H 0 0 0 0 0 0 8.1312 -2.8307 -4.5014 H 0 0 0 0 0 0 -1.5163 2.5273 -0.4772 H 0 0 0 0 0 0 -0.6565 3.6111 0.5300 H 0 0 0 0 0 0 3.1375 1.0965 -2.0168 H 0 0 0 0 0 0 4.1198 0.2932 -4.1508 H 0 0 0 0 0 0 2.3759 -3.5848 -3.5156 H 0 0 0 0 0 0 1.4043 -2.8137 -1.3690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02204796 > 20_R_5_22_28_21 > 59.4558 > 9.22178e-05 > 1 > 20_R_5_22_28_21 > 20_R_5_22_28_21 > ZINC02204796-2069 $$$$ ZINC02205422 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.0831 3.5466 -2.1485 C 0 0 0 0 0 0 1.7727 4.3312 -2.0012 C 0 0 0 0 0 0 0.8924 3.7979 -0.8794 C 0 0 0 0 0 0 -0.2156 2.9924 -1.2204 C 0 0 0 0 0 0 -1.0621 2.4778 -0.2221 C 0 0 0 0 0 0 -0.8074 2.7695 1.1290 C 0 0 0 0 0 0 0.2961 3.5684 1.4806 C 0 0 0 0 0 0 1.1648 4.0796 0.4855 C 0 0 0 0 0 0 2.2797 4.9020 0.8125 N 0 0 0 0 0 0 3.0485 4.8575 1.9168 C 0 0 0 0 0 0 2.8602 4.1042 2.8697 O 0 0 0 0 0 0 4.2358 5.8155 1.9605 C 0 0 0 0 0 0 5.5978 5.2908 0.8705 S 0 0 0 0 0 0 6.3859 6.8023 0.3958 C 0 0 0 0 0 0 5.8032 7.7903 -0.3156 C 0 0 0 0 0 0 6.6029 9.0290 -0.6981 C 0 0 2 0 0 0 7.0745 8.7783 -1.6493 H 0 0 0 0 0 0 7.7405 9.2945 0.3151 C 0 0 0 0 0 0 8.4517 8.0036 0.7447 C 0 0 0 0 0 0 9.6383 8.0171 1.0496 O 0 0 0 0 0 0 7.7170 6.8820 0.8142 N 0 0 0 0 0 0 5.7430 10.2281 -0.9296 C 0 0 0 0 0 0 5.5674 11.0753 -1.9880 C 0 0 0 0 0 0 4.5928 12.0275 -1.5796 C 0 0 0 0 0 0 4.2493 11.6926 -0.3008 C 0 0 0 0 0 0 4.9451 10.5984 0.1112 O 0 0 0 0 0 0 4.4389 7.6905 -0.7269 C 0 0 0 0 0 0 3.3263 7.5155 -0.9989 N 0 0 0 0 0 0 3.6859 3.9464 -2.9639 H 0 0 0 0 0 0 3.6829 3.5905 -1.2395 H 0 0 0 0 0 0 2.8858 2.4960 -2.3636 H 0 0 0 0 0 0 1.2223 4.2889 -2.9417 H 0 0 0 0 0 0 1.9734 5.3879 -1.8357 H 0 0 0 0 0 0 -0.4230 2.7633 -2.2555 H 0 0 0 0 0 0 -1.9079 1.8624 -0.4927 H 0 0 0 0 0 0 -1.4575 2.3816 1.8995 H 0 0 0 0 0 0 0.4592 3.7828 2.5264 H 0 0 0 0 0 0 2.5817 5.5314 0.0810 H 0 0 0 0 0 0 3.8894 6.8161 1.7077 H 0 0 0 0 0 0 4.6133 5.8735 2.9819 H 0 0 0 0 0 0 8.4652 9.9974 -0.0971 H 0 0 0 0 0 0 7.3376 9.7550 1.2178 H 0 0 0 0 0 0 8.1596 6.0485 1.1740 H 0 0 0 0 0 0 6.0748 11.0183 -2.9404 H 0 0 0 0 0 0 4.1926 12.8544 -2.1488 H 0 0 0 0 0 0 3.5623 12.1052 0.4247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 28 3 0 0 0 M END > ZINC02205422 > 16_S_22_15_18_17 > -1.54712 > 0.000132059 > 1 > 16_S_22_15_18_17 > 16_S_22_15_18_17 > ZINC02205422-2070 $$$$ ZINC02205423 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.6791 2.4037 -2.4900 C 0 0 0 0 0 0 7.2310 1.4727 -1.4025 C 0 0 0 0 0 0 8.1212 2.2032 -0.4041 C 0 0 0 0 0 0 9.5207 2.1344 -0.5721 C 0 0 0 0 0 0 10.3821 2.7861 0.3287 C 0 0 0 0 0 0 9.8473 3.5172 1.4036 C 0 0 0 0 0 0 8.4533 3.5970 1.5783 C 0 0 0 0 0 0 7.5771 2.9370 0.6824 C 0 0 0 0 0 0 6.1617 3.0114 0.7926 N 0 0 0 0 0 0 5.3821 3.3542 1.8331 C 0 0 0 0 0 0 5.7982 3.6808 2.9412 O 0 0 0 0 0 0 3.8674 3.3142 1.6058 C 0 0 0 0 0 0 3.3512 2.7660 -0.0594 S 0 0 0 0 0 0 1.5798 2.6348 -0.0205 C 0 0 0 0 0 0 0.8585 2.0560 -1.0048 C 0 0 0 0 0 0 -0.6591 1.9884 -0.9283 C 0 0 1 0 0 0 -0.9569 1.0220 -1.3366 H 0 0 0 0 0 0 -1.1476 2.0545 0.5403 C 0 0 0 0 0 0 -0.3344 3.0273 1.4051 C 0 0 0 0 0 0 -0.8448 3.5840 2.3703 O 0 0 0 0 0 0 0.9627 3.1941 1.1055 N 0 0 0 0 0 0 -1.2678 3.0589 -1.7776 C 0 0 0 0 0 0 -2.1809 3.0448 -2.7951 C 0 0 0 0 0 0 -2.3563 4.3984 -3.1954 C 0 0 0 0 0 0 -1.5385 5.1393 -2.3907 C 0 0 0 0 0 0 -0.8673 4.3366 -1.5216 O 0 0 0 0 0 0 1.4803 1.4563 -2.1419 C 0 0 0 0 0 0 1.9846 0.9387 -3.0464 N 0 0 0 0 0 0 6.0497 1.8533 -3.1902 H 0 0 0 0 0 0 6.0782 3.2089 -2.0678 H 0 0 0 0 0 0 7.4890 2.8598 -3.0603 H 0 0 0 0 0 0 7.8033 0.6716 -1.8722 H 0 0 0 0 0 0 6.4156 0.9733 -0.8782 H 0 0 0 0 0 0 9.9427 1.5785 -1.3969 H 0 0 0 0 0 0 11.4526 2.7275 0.1936 H 0 0 0 0 0 0 10.5051 4.0236 2.0948 H 0 0 0 0 0 0 8.0802 4.1819 2.4053 H 0 0 0 0 0 0 5.6565 2.7176 -0.0294 H 0 0 0 0 0 0 3.4725 4.3123 1.7961 H 0 0 0 0 0 0 3.4366 2.6451 2.3513 H 0 0 0 0 0 0 -1.0382 1.0728 1.0013 H 0 0 0 0 0 0 -2.2089 2.3013 0.5901 H 0 0 0 0 0 0 1.4936 3.8027 1.7074 H 0 0 0 0 0 0 -2.6652 2.1690 -3.2027 H 0 0 0 0 0 0 -3.0011 4.7831 -3.9726 H 0 0 0 0 0 0 -1.3241 6.1952 -2.3051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 28 3 0 0 0 M END > ZINC02205423 > 16_R_22_15_18_17 > 2.4568 > 9.38456e-05 > 1 > 16_R_22_15_18_17 > 16_R_22_15_18_17 > ZINC02205423-2071 $$$$ ZINC02205509 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.8719 6.4335 1.6638 C 0 0 0 0 0 0 12.6961 6.7312 0.7558 C 0 0 0 0 0 0 12.7150 7.8684 -0.0750 C 0 0 0 0 0 0 11.6198 8.1437 -0.9141 C 0 0 0 0 0 0 10.5032 7.2866 -0.9297 C 0 0 0 0 0 0 10.4712 6.1384 -0.0999 C 0 0 0 0 0 0 11.5780 5.8721 0.7370 C 0 0 0 0 0 0 9.3281 5.2290 -0.0970 C 0 0 0 0 0 0 7.9809 5.4614 -0.0680 C 0 0 0 0 0 0 7.4011 4.1586 -0.0910 C 0 0 0 0 0 0 8.3192 3.1940 -0.1393 N 0 0 0 0 0 0 9.4915 3.8622 -0.1402 N 0 0 0 0 0 0 10.3846 3.3875 -0.1886 H 0 0 0 0 0 0 5.9115 3.9708 -0.0633 C 0 0 0 0 0 0 5.1436 4.9334 -0.0507 O 0 0 0 0 0 0 5.5779 2.6740 -0.0559 N 0 0 0 0 0 0 4.3111 2.0486 -0.0317 C 0 0 0 0 0 0 3.1549 2.7247 -0.0091 N 0 0 0 0 0 0 2.0885 1.8344 0.0111 C 0 0 0 0 0 0 0.7180 2.1616 0.0375 C 0 0 0 0 0 0 -0.2740 1.1616 0.0563 C 0 0 0 0 0 0 0.0884 -0.2083 0.0489 C 0 0 0 0 0 0 1.4531 -0.5518 0.0225 C 0 0 0 0 0 0 2.4375 0.4532 0.0039 C 0 0 0 0 0 0 4.1915 0.2863 -0.0299 S 0 0 0 0 0 0 -0.8104 -1.2502 0.0658 O 0 0 0 0 0 0 -2.1967 -0.9416 0.0916 C 0 0 0 0 0 0 9.4689 7.5787 -1.7719 O 0 0 0 0 0 0 14.5984 5.8060 1.1470 H 0 0 0 0 0 0 14.3704 7.3540 1.9696 H 0 0 0 0 0 0 13.5477 5.9137 2.5659 H 0 0 0 0 0 0 13.5654 8.5353 -0.0739 H 0 0 0 0 0 0 11.6358 9.0152 -1.5524 H 0 0 0 0 0 0 11.5608 5.0069 1.3834 H 0 0 0 0 0 0 7.4647 6.4102 -0.0157 H 0 0 0 0 0 0 6.3935 2.0771 -0.0728 H 0 0 0 0 0 0 0.4401 3.2041 0.0432 H 0 0 0 0 0 0 -1.3077 1.4719 0.0762 H 0 0 0 0 0 0 1.7421 -1.5916 0.0165 H 0 0 0 0 0 0 -2.7710 -1.8680 0.1020 H 0 0 0 0 0 0 -2.4637 -0.3790 0.9872 H 0 0 0 0 0 0 -2.4967 -0.3786 -0.7933 H 0 0 0 0 0 0 8.7712 6.9404 -1.7145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02205509 > 6.24396 > 6.86487e-05 > 1 > ZINC02205509-2072 $$$$ ZINC02205509 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.7891 6.8051 1.7432 C 0 0 0 0 0 0 12.6629 6.8703 0.7326 C 0 0 0 0 0 0 12.7085 7.8029 -0.3211 C 0 0 0 0 0 0 11.6617 7.8531 -1.2592 C 0 0 0 0 0 0 10.5642 6.9768 -1.1544 C 0 0 0 0 0 0 10.5026 6.0354 -0.0929 C 0 0 0 0 0 0 11.5643 5.9934 0.8396 C 0 0 0 0 0 0 9.3664 5.1172 0.0842 C 0 0 0 0 0 0 7.9791 5.3630 -0.1584 C 0 0 0 0 0 0 7.3847 4.1778 0.1611 C 0 0 0 0 0 0 8.3576 3.3048 0.5830 N 0 0 0 0 0 0 9.5769 3.8763 0.5315 N 0 0 0 0 0 0 8.2176 2.3767 0.9576 H 0 0 0 0 0 0 5.9336 3.9052 0.0823 C 0 0 0 0 0 0 5.1326 4.8375 0.0694 O 0 0 0 0 0 0 5.6083 2.6131 -0.0870 N 0 0 0 0 0 0 4.3234 2.0213 -0.1089 C 0 0 0 0 0 0 3.2686 2.5504 0.5234 N 0 0 0 0 0 0 2.1553 1.7381 0.3412 C 0 0 0 0 0 0 0.8534 1.9700 0.8279 C 0 0 0 0 0 0 -0.1940 1.0610 0.5803 C 0 0 0 0 0 0 0.0426 -0.1190 -0.1677 C 0 0 0 0 0 0 1.3381 -0.3667 -0.6586 C 0 0 0 0 0 0 2.3781 0.5472 -0.4088 C 0 0 0 0 0 0 4.0677 0.4659 -0.9041 S 0 0 0 0 0 0 -0.9173 -1.0617 -0.4566 O 0 0 0 0 0 0 -2.2402 -0.8398 0.0112 C 0 0 0 0 0 0 9.5927 7.0570 -2.1123 O 0 0 0 0 0 0 14.5380 6.0797 1.4245 H 0 0 0 0 0 0 14.2739 7.7757 1.8515 H 0 0 0 0 0 0 13.4150 6.5053 2.7226 H 0 0 0 0 0 0 13.5446 8.4799 -0.4187 H 0 0 0 0 0 0 11.7028 8.5653 -2.0704 H 0 0 0 0 0 0 11.5261 5.2782 1.6488 H 0 0 0 0 0 0 7.4877 6.2668 -0.4901 H 0 0 0 0 0 0 6.3735 1.9950 -0.2921 H 0 0 0 0 0 0 0.6697 2.8680 1.3971 H 0 0 0 0 0 0 -1.1715 1.2919 0.9759 H 0 0 0 0 0 0 1.5294 -1.2625 -1.2296 H 0 0 0 0 0 0 -2.8761 -1.6673 -0.3030 H 0 0 0 0 0 0 -2.2755 -0.7930 1.1005 H 0 0 0 0 0 0 -2.6624 0.0759 -0.4049 H 0 0 0 0 0 0 8.9417 6.3769 -2.0284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 35 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02205509 > 8.51994 > 0.000114324 > 1 > ZINC02205509-2073 $$$$ ZINC02205861 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6060 2.4505 -0.2514 C 0 0 0 0 0 0 -1.1940 2.2662 -0.8300 C 0 0 0 0 0 0 -0.1664 2.1942 0.2028 N 0 0 0 0 0 0 0.5145 1.1184 0.6625 C 0 0 0 0 0 0 1.4260 1.4382 1.5864 N 0 0 0 0 0 0 1.3418 2.7996 1.7495 N 0 0 0 0 0 0 0.3936 3.2012 0.9039 C 0 0 0 0 0 0 -0.0982 4.8834 0.6868 S 0 0 0 0 0 0 1.0549 5.6802 1.8612 C 0 0 0 0 0 0 0.9261 7.2010 1.9559 C 0 0 0 0 0 0 1.7477 7.8265 2.6203 O 0 0 0 0 0 0 -0.0957 7.7610 1.2844 N 0 0 0 0 0 0 -0.4796 9.1247 1.1719 C 0 0 0 0 0 0 -1.3926 9.4533 0.1464 C 0 0 0 0 0 0 -1.8322 10.7809 -0.0214 C 0 0 0 0 0 0 -1.3678 11.7915 0.8398 C 0 0 0 0 0 0 -0.4659 11.4733 1.8711 C 0 0 0 0 0 0 -0.0244 10.1466 2.0414 C 0 0 0 0 0 0 -1.9639 13.5831 0.6123 Br 0 0 0 0 0 0 0.3316 -0.2574 0.2095 C 0 0 0 0 0 0 -0.9335 -0.8800 0.2719 C 0 0 0 0 0 0 -1.0968 -2.2048 -0.1779 C 0 0 0 0 0 0 0.0064 -2.9170 -0.6876 C 0 0 0 0 0 0 1.2731 -2.3037 -0.7441 C 0 0 0 0 0 0 1.4346 -0.9789 -0.2936 C 0 0 0 0 0 0 -0.1485 -4.1755 -1.1159 N 0 0 0 0 0 0 -2.8778 1.6386 0.4222 H 0 0 0 0 0 0 -2.6920 3.3839 0.3054 H 0 0 0 0 0 0 -3.3485 2.4776 -1.0495 H 0 0 0 0 0 0 -0.9526 3.0934 -1.4985 H 0 0 0 0 0 0 -1.1517 1.3649 -1.4420 H 0 0 0 0 0 0 0.8991 5.2653 2.8577 H 0 0 0 0 0 0 2.0800 5.4429 1.5739 H 0 0 0 0 0 0 -0.6324 7.0956 0.7468 H 0 0 0 0 0 0 -1.7608 8.6921 -0.5257 H 0 0 0 0 0 0 -2.5267 11.0280 -0.8106 H 0 0 0 0 0 0 -0.1134 12.2487 2.5350 H 0 0 0 0 0 0 0.6587 9.9397 2.8513 H 0 0 0 0 0 0 -1.7807 -0.3470 0.6739 H 0 0 0 0 0 0 -2.0723 -2.6660 -0.1246 H 0 0 0 0 0 0 2.1289 -2.8389 -1.1292 H 0 0 0 0 0 0 2.4086 -0.5123 -0.3322 H 0 0 0 0 0 0 0.6562 -4.7450 -1.3356 H 0 0 0 0 0 0 -1.0036 -4.6806 -0.9339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02205861 > -2.56381 > 0.00015124 > 1 > ZINC02205861-2074 $$$$ ZINC02206232 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.2556 -1.8411 0.1098 C 0 0 0 0 0 0 -2.4080 -0.5818 -0.0745 C 0 0 0 0 0 0 -1.0491 -0.9226 0.1598 O 0 0 0 0 0 0 -0.0972 0.0652 0.0485 C 0 0 0 0 0 0 -0.3769 1.4134 -0.2866 C 0 0 0 0 0 0 0.6657 2.3564 -0.3773 C 0 0 0 0 0 0 2.0063 1.9925 -0.1399 C 0 0 0 0 0 0 2.2719 0.6338 0.1960 C 0 0 0 0 0 0 1.2367 -0.3143 0.2887 C 0 0 0 0 0 0 4.0022 0.4137 0.4464 S 0 0 0 0 0 0 4.2239 2.1290 0.0870 C 0 0 0 0 0 0 3.1160 2.8263 -0.1982 N 0 0 0 0 0 0 5.5170 2.6972 0.1096 N 0 0 0 0 0 0 5.9265 3.9503 -0.1242 C 0 0 0 0 0 0 5.2220 4.9159 -0.4228 O 0 0 0 0 0 0 7.4155 4.0765 0.0204 C 0 0 0 0 0 0 8.0736 5.3258 -0.1837 C 0 0 0 0 0 0 9.3984 5.0540 0.0312 C 0 0 0 0 0 0 9.4607 3.7159 0.3388 N 0 0 0 0 0 0 10.3423 3.2514 0.5455 H 0 0 0 0 0 0 8.2612 3.0977 0.3383 N 0 0 0 0 0 0 10.5950 5.9068 -0.0213 C 0 0 0 0 0 0 10.4307 7.2731 -0.3472 C 0 0 0 0 0 0 11.5304 8.1487 -0.4160 C 0 0 0 0 0 0 12.8247 7.6678 -0.1578 C 0 0 0 0 0 0 13.0137 6.3134 0.1683 C 0 0 0 0 0 0 11.9144 5.4316 0.2386 C 0 0 0 0 0 0 12.1704 4.1247 0.5617 O 0 0 0 0 0 0 -2.9515 -2.6206 -0.5890 H 0 0 0 0 0 0 -3.1500 -2.2369 1.1200 H 0 0 0 0 0 0 -4.3114 -1.6303 -0.0602 H 0 0 0 0 0 0 -2.7354 0.1866 0.6277 H 0 0 0 0 0 0 -2.5361 -0.1987 -1.0881 H 0 0 0 0 0 0 -1.3841 1.7502 -0.4792 H 0 0 0 0 0 0 0.4512 3.3824 -0.6325 H 0 0 0 0 0 0 1.4628 -1.3380 0.5448 H 0 0 0 0 0 0 6.2936 2.0903 0.3360 H 0 0 0 0 0 0 7.6151 6.2669 -0.4482 H 0 0 0 0 0 0 9.4447 7.6638 -0.5494 H 0 0 0 0 0 0 11.3778 9.1887 -0.6673 H 0 0 0 0 0 0 13.6714 8.3373 -0.2098 H 0 0 0 0 0 0 14.0159 5.9613 0.3637 H 0 0 0 0 0 0 13.0899 3.9555 0.7065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC02206232 > 2.28808 > 0.000118569 > 1 > ZINC02206232-2075 $$$$ ZINC02206232 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.1905 -1.8169 -0.2788 C 0 0 0 0 0 0 -2.3428 -0.5704 -0.0216 C 0 0 0 0 0 0 -0.9769 -0.9175 -0.1997 O 0 0 0 0 0 0 -0.0240 0.0597 -0.0238 C 0 0 0 0 0 0 -0.3079 1.4002 0.3371 C 0 0 0 0 0 0 0.7366 2.3321 0.4961 C 0 0 0 0 0 0 2.0826 1.9647 0.2997 C 0 0 0 0 0 0 2.3528 0.6131 -0.0621 C 0 0 0 0 0 0 1.3156 -0.3241 -0.2208 C 0 0 0 0 0 0 4.0908 0.3842 -0.2452 S 0 0 0 0 0 0 4.3052 2.0940 0.1385 C 0 0 0 0 0 0 3.1970 2.7850 0.4332 N 0 0 0 0 0 0 5.6009 2.6578 0.2047 N 0 0 0 0 0 0 5.9626 3.9431 0.0615 C 0 0 0 0 0 0 5.2274 4.8387 -0.3491 O 0 0 0 0 0 0 7.3958 4.2146 0.3001 C 0 0 0 0 0 0 8.1102 5.2217 -0.2773 C 0 0 0 0 0 0 9.4252 5.0607 0.2619 C 0 0 0 0 0 0 9.4762 4.0280 1.1148 N 0 0 0 0 0 0 7.9635 2.7681 1.7644 H 0 0 0 0 0 0 8.2281 3.5193 1.1412 N 0 0 0 0 0 0 10.6289 5.8768 -0.0167 C 0 0 0 0 0 0 10.4665 7.0923 -0.7231 C 0 0 0 0 0 0 11.5701 7.9103 -1.0337 C 0 0 0 0 0 0 12.8633 7.5226 -0.6422 C 0 0 0 0 0 0 13.0473 6.3189 0.0607 C 0 0 0 0 0 0 11.9452 5.5002 0.3748 C 0 0 0 0 0 0 12.1868 4.3463 1.0604 O 0 0 0 0 0 0 -3.0400 -2.1876 -1.2929 H 0 0 0 0 0 0 -2.9266 -2.6169 0.4130 H 0 0 0 0 0 0 -4.2516 -1.6009 -0.1540 H 0 0 0 0 0 0 -2.5164 -0.2124 0.9944 H 0 0 0 0 0 0 -2.6304 0.2186 -0.7182 H 0 0 0 0 0 0 -1.3200 1.7392 0.4982 H 0 0 0 0 0 0 0.5167 3.3522 0.7703 H 0 0 0 0 0 0 1.5428 -1.3428 -0.4958 H 0 0 0 0 0 0 6.3560 2.0019 0.3026 H 0 0 0 0 0 0 7.7382 5.9518 -0.9806 H 0 0 0 0 0 0 9.4841 7.4149 -1.0321 H 0 0 0 0 0 0 11.4234 8.8356 -1.5723 H 0 0 0 0 0 0 13.7136 8.1457 -0.8779 H 0 0 0 0 0 0 14.0399 6.0192 0.3641 H 0 0 0 0 0 0 11.3445 3.9427 1.2652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 38 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC02206232 > 3.51721 > 0.000116903 > 1 > ZINC02206232-2076 $$$$ ZINC02206583 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6421 3.8714 -2.8767 C 0 0 0 0 0 0 -0.5342 4.5230 -2.1462 C 0 0 0 0 0 0 -0.9301 3.6870 -1.0730 O 0 0 0 0 0 0 -1.9285 4.0741 -0.2591 C 0 0 0 0 0 0 -2.5451 5.1285 -0.4208 O 0 0 0 0 0 0 -2.1697 3.1302 0.8800 C 0 0 0 0 0 0 -1.9759 1.7889 0.7572 C 0 0 0 0 0 0 -2.0736 0.9298 1.8258 O 0 0 0 0 0 0 -2.2880 1.4057 3.0916 C 0 0 0 0 0 0 -2.4998 2.7151 3.3382 C 0 0 0 0 0 0 -2.4822 3.7765 2.2461 C 0 0 2 0 0 0 -3.7824 4.5541 2.2667 C 0 0 0 0 0 0 -5.0818 4.0655 2.0355 C 0 0 0 0 0 0 -6.1591 4.9742 2.1223 C 0 0 0 0 0 0 -5.9294 6.3355 2.4351 C 0 0 0 0 0 0 -4.6190 6.8112 2.6630 C 0 0 0 0 0 0 -3.5567 5.8911 2.5696 C 0 0 0 0 0 0 -2.1781 6.1107 2.7394 N 0 0 0 0 0 0 -1.5233 4.9338 2.6075 C 0 0 0 0 0 0 -0.3170 4.7393 2.7546 O 0 0 0 0 0 0 -1.6117 7.4583 2.8905 C 0 0 0 0 0 0 -0.1923 7.6487 2.3624 C 0 0 0 0 0 0 0.0112 7.6391 0.9642 C 0 0 0 0 0 0 1.3035 7.7953 0.4285 C 0 0 0 0 0 0 2.4040 7.9622 1.2894 C 0 0 0 0 0 0 2.2093 7.9695 2.6839 C 0 0 0 0 0 0 0.9186 7.8120 3.2262 C 0 0 0 0 0 0 0.7393 7.8180 4.9451 Cl 0 0 0 0 0 0 -2.6968 3.1917 4.6711 C 0 0 0 0 0 0 -2.8603 3.5502 5.7602 N 0 0 0 0 0 0 -2.2714 0.3935 4.0324 N 0 0 0 0 0 0 -1.6652 1.0032 -0.5084 C 0 0 0 0 0 0 1.4903 3.7335 -2.2056 H 0 0 0 0 0 0 0.3642 2.8945 -3.2731 H 0 0 0 0 0 0 0.9720 4.4906 -3.7108 H 0 0 0 0 0 0 -1.3712 4.6697 -2.8304 H 0 0 0 0 0 0 -0.2435 5.5033 -1.7649 H 0 0 0 0 0 0 -5.2536 3.0250 1.7988 H 0 0 0 0 0 0 -7.1679 4.6275 1.9498 H 0 0 0 0 0 0 -6.7647 7.0177 2.5000 H 0 0 0 0 0 0 -4.4524 7.8507 2.9041 H 0 0 0 0 0 0 -2.2370 8.1689 2.3509 H 0 0 0 0 0 0 -1.6885 7.7410 3.9390 H 0 0 0 0 0 0 -0.8288 7.5005 0.2977 H 0 0 0 0 0 0 1.4504 7.7832 -0.6418 H 0 0 0 0 0 0 3.3979 8.0792 0.8828 H 0 0 0 0 0 0 3.0542 8.0903 3.3455 H 0 0 0 0 0 0 -2.0374 -0.5537 3.7669 H 0 0 0 0 0 0 -2.3267 0.5624 5.0292 H 0 0 0 0 0 0 -1.8852 -0.0552 -0.3665 H 0 0 0 0 0 0 -0.6092 1.0929 -0.7644 H 0 0 0 0 0 0 -2.2636 1.3550 -1.3492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02206583 > 11_R_19_6_10_12 > 29.6982 > 6.76432e-05 > 1 > 11_R_19_6_10_12 > 11_R_19_6_10_12 > ZINC02206583-2077 $$$$ ZINC02206585 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2096 -2.1184 -4.0764 C 0 0 0 0 0 0 1.4004 -0.8480 -3.8058 C 0 0 0 0 0 0 1.9836 -0.1537 -2.7169 O 0 0 0 0 0 0 1.4014 0.9674 -2.2547 C 0 0 0 0 0 0 0.3821 1.4457 -2.7525 O 0 0 0 0 0 0 2.0987 1.5440 -1.0639 C 0 0 0 0 0 0 3.4539 1.5248 -0.9518 C 0 0 0 0 0 0 4.1057 1.9622 0.1767 O 0 0 0 0 0 0 3.4032 2.4154 1.2615 C 0 0 0 0 0 0 2.0552 2.4781 1.2672 C 0 0 0 0 0 0 1.1991 2.0058 0.0995 C 0 0 1 0 0 0 0.1895 3.0710 -0.2772 C 0 0 0 0 0 0 0.4436 4.3644 -0.7704 C 0 0 0 0 0 0 -0.6614 5.1984 -1.0491 C 0 0 0 0 0 0 -1.9831 4.7384 -0.8353 C 0 0 0 0 0 0 -2.2215 3.4371 -0.3403 C 0 0 0 0 0 0 -1.1073 2.6202 -0.0681 C 0 0 0 0 0 0 -1.0802 1.3036 0.4222 N 0 0 0 0 0 0 0.2089 0.9123 0.5610 C 0 0 0 0 0 0 0.6134 -0.1557 1.0195 O 0 0 0 0 0 0 -2.3213 0.5625 0.6929 C 0 0 0 0 0 0 -2.1968 -0.9133 1.0568 C 0 0 0 0 0 0 -2.3411 -1.3106 2.4042 C 0 0 0 0 0 0 -2.2245 -2.6673 2.7630 C 0 0 0 0 0 0 -1.9618 -3.6362 1.7763 C 0 0 0 0 0 0 -1.8142 -3.2461 0.4315 C 0 0 0 0 0 0 -1.9295 -1.8905 0.0675 C 0 0 0 0 0 0 -1.7355 -1.4525 -1.5933 Cl 0 0 0 0 0 0 1.3419 2.9293 2.4202 C 0 0 0 0 0 0 0.7803 3.2793 3.3711 N 0 0 0 0 0 0 4.2394 2.7935 2.2949 N 0 0 0 0 0 0 4.4657 1.0849 -1.9996 C 0 0 0 0 0 0 1.7862 -2.6767 -4.9111 H 0 0 0 0 0 0 3.2444 -1.8792 -4.3219 H 0 0 0 0 0 0 2.2122 -2.7716 -3.2035 H 0 0 0 0 0 0 0.3657 -1.1046 -3.5744 H 0 0 0 0 0 0 1.3906 -0.2085 -4.6896 H 0 0 0 0 0 0 1.4538 4.7110 -0.9359 H 0 0 0 0 0 0 -0.4970 6.1955 -1.4315 H 0 0 0 0 0 0 -2.8177 5.3881 -1.0557 H 0 0 0 0 0 0 -3.2320 3.0902 -0.1814 H 0 0 0 0 0 0 -2.8475 1.0796 1.4956 H 0 0 0 0 0 0 -2.9678 0.6396 -0.1818 H 0 0 0 0 0 0 -2.5326 -0.5747 3.1717 H 0 0 0 0 0 0 -2.3306 -2.9634 3.7969 H 0 0 0 0 0 0 -1.8676 -4.6767 2.0506 H 0 0 0 0 0 0 -1.6066 -3.9874 -0.3257 H 0 0 0 0 0 0 5.2374 2.6445 2.2290 H 0 0 0 0 0 0 3.9022 3.0666 3.2095 H 0 0 0 0 0 0 4.1929 1.4492 -2.9903 H 0 0 0 0 0 0 5.4563 1.4750 -1.7644 H 0 0 0 0 0 0 4.5335 -0.0029 -2.0309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02206585 > 11_S_19_6_10_12 > 28.1285 > 6.65302e-05 > 1 > 11_S_19_6_10_12 > 11_S_19_6_10_12 > ZINC02206585-2078 $$$$ ZINC02209576 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.2304 1.4112 2.3156 C 0 0 0 0 0 0 4.7628 0.9950 2.4734 C 0 0 0 0 0 0 3.8177 1.8041 1.5710 C 0 0 0 0 0 0 2.3429 1.4080 1.7432 C 0 0 1 0 0 0 2.0738 1.4754 2.7993 H 0 0 0 0 0 0 1.3932 2.3054 0.9151 C 0 0 0 0 0 0 0.0388 1.6753 0.7681 C 0 0 0 0 0 0 -0.1497 0.3562 1.1021 C 0 0 0 0 0 0 -1.7724 -0.2250 0.8714 S 0 0 0 0 0 0 -2.2773 1.3487 0.2797 C 0 0 0 0 0 0 -1.1889 2.2751 0.2729 C 0 0 0 0 0 0 -1.5350 3.5602 -0.2091 C 0 0 0 0 0 0 -2.7894 3.8308 -0.5999 N 0 0 0 0 0 0 -3.7000 2.8586 -0.5256 C 0 0 0 0 0 0 -3.5541 1.6059 -0.1139 N 0 0 0 0 0 0 -5.3438 3.2641 -1.0577 S 0 0 0 0 0 0 -5.2335 5.0775 -1.1876 C 0 0 0 0 0 0 -6.5615 5.7512 -1.5403 C 0 0 0 0 0 0 -7.5776 5.0760 -1.7124 O 0 0 0 0 0 0 -6.5551 7.2401 -1.6621 C 0 0 0 0 0 0 -5.3837 8.0105 -1.4537 C 0 0 0 0 0 0 -5.4198 9.4137 -1.5775 C 0 0 0 0 0 0 -6.6228 10.0635 -1.9100 C 0 0 0 0 0 0 -7.7920 9.3094 -2.1190 C 0 0 0 0 0 0 -7.7573 7.9068 -1.9954 C 0 0 0 0 0 0 -0.6616 4.5666 -0.3116 N 0 0 0 0 0 0 0.9275 -0.5279 1.6505 C 0 0 0 0 0 0 2.1900 0.0538 1.3154 O 0 0 0 0 0 0 6.5731 1.2677 1.2903 H 0 0 0 0 0 0 6.3755 2.4603 2.5748 H 0 0 0 0 0 0 6.8743 0.8174 2.9651 H 0 0 0 0 0 0 4.4645 1.1118 3.5159 H 0 0 0 0 0 0 4.6641 -0.0672 2.2444 H 0 0 0 0 0 0 4.1094 1.6767 0.5277 H 0 0 0 0 0 0 3.9316 2.8651 1.7965 H 0 0 0 0 0 0 1.8203 2.4622 -0.0762 H 0 0 0 0 0 0 1.3205 3.2877 1.3830 H 0 0 0 0 0 0 -4.8811 5.4722 -0.2352 H 0 0 0 0 0 0 -4.4955 5.3296 -1.9484 H 0 0 0 0 0 0 -4.4424 7.5481 -1.1966 H 0 0 0 0 0 0 -4.5225 9.9941 -1.4167 H 0 0 0 0 0 0 -6.6496 11.1396 -2.0047 H 0 0 0 0 0 0 -8.7176 9.8054 -2.3742 H 0 0 0 0 0 0 -8.6645 7.3403 -2.1587 H 0 0 0 0 0 0 -0.9269 5.3819 -0.8408 H 0 0 0 0 0 0 0.3238 4.3664 -0.2487 H 0 0 0 0 0 0 0.8302 -0.6266 2.7324 H 0 0 0 0 0 0 0.8648 -1.5276 1.2200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02209576 > 4_S_28_6_3_5 > -37.908 > 6.58471e-05 > 1 > 4_S_28_6_3_5 > 4_S_28_6_3_5 > ZINC02209576-2079 $$$$ ZINC02209578 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 14.3147 8.1742 -1.1811 C 0 0 0 0 0 0 13.9768 6.7044 -1.4593 C 0 0 0 0 0 0 12.6779 6.2550 -0.7716 C 0 0 0 0 0 0 12.3216 4.7896 -1.0672 C 0 0 2 0 0 0 12.2981 4.6367 -2.1481 H 0 0 0 0 0 0 10.9564 4.3839 -0.4634 C 0 0 0 0 0 0 10.8095 2.8914 -0.4034 C 0 0 0 0 0 0 11.9004 2.0809 -0.6034 C 0 0 0 0 0 0 11.5668 0.3774 -0.4974 S 0 0 0 0 0 0 9.8771 0.7056 -0.1528 C 0 0 0 0 0 0 9.6154 2.1104 -0.1261 C 0 0 0 0 0 0 8.2683 2.4357 0.1618 C 0 0 0 0 0 0 7.3599 1.4710 0.3707 N 0 0 0 0 0 0 7.7586 0.1996 0.3033 C 0 0 0 0 0 0 8.9688 -0.2853 0.0577 N 0 0 0 0 0 0 6.5214 -1.0398 0.5910 S 0 0 0 0 0 0 5.0004 -0.0400 0.5239 C 0 0 0 0 0 0 3.7163 -0.8643 0.6404 C 0 0 0 0 0 0 3.7700 -2.0884 0.7697 O 0 0 0 0 0 0 2.4240 -0.1167 0.5904 C 0 0 0 0 0 0 1.2106 -0.8350 0.7032 C 0 0 0 0 0 0 -0.0283 -0.1663 0.6602 C 0 0 0 0 0 0 -0.0687 1.2313 0.5033 C 0 0 0 0 0 0 1.1305 1.9587 0.3894 C 0 0 0 0 0 0 2.3705 1.2909 0.4324 C 0 0 0 0 0 0 7.8175 3.6908 0.2489 N 0 0 0 0 0 0 13.2727 2.5913 -0.9180 C 0 0 0 0 0 0 13.3402 3.9594 -0.5076 O 0 0 0 0 0 0 13.5272 8.8373 -1.5403 H 0 0 0 0 0 0 14.4444 8.3538 -0.1133 H 0 0 0 0 0 0 15.2416 8.4604 -1.6790 H 0 0 0 0 0 0 14.8030 6.0761 -1.1230 H 0 0 0 0 0 0 13.8946 6.5504 -2.5359 H 0 0 0 0 0 0 11.8597 6.8957 -1.1026 H 0 0 0 0 0 0 12.7659 6.3979 0.3062 H 0 0 0 0 0 0 10.8753 4.7887 0.5461 H 0 0 0 0 0 0 10.1522 4.8344 -1.0462 H 0 0 0 0 0 0 4.9847 0.5038 -0.4202 H 0 0 0 0 0 0 5.0264 0.6911 1.3313 H 0 0 0 0 0 0 1.2258 -1.9100 0.8241 H 0 0 0 0 0 0 -0.9474 -0.7279 0.7477 H 0 0 0 0 0 0 -1.0192 1.7441 0.4701 H 0 0 0 0 0 0 1.0981 3.0320 0.2683 H 0 0 0 0 0 0 3.2689 1.8831 0.3411 H 0 0 0 0 0 0 6.9053 3.8479 0.6467 H 0 0 0 0 0 0 8.4821 4.4443 0.3242 H 0 0 0 0 0 0 14.0312 2.0168 -0.3858 H 0 0 0 0 0 0 13.4799 2.5046 -1.9853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02209578 > 4_R_28_6_3_5 > -37.908 > 0.000106676 > 1 > 4_R_28_6_3_5 > 4_R_28_6_3_5 > ZINC02209578-2080 $$$$ ZINC02209734 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.4365 1.8902 -2.5373 C 0 0 0 0 0 0 4.0786 3.0648 -1.6145 C 0 0 0 0 0 0 3.5711 4.2775 -2.4136 C 0 0 0 0 0 0 3.1068 2.6446 -0.6070 N 0 0 0 0 0 0 3.2679 2.3930 0.7450 C 0 0 0 0 0 0 2.0654 1.9781 1.2781 C 0 0 0 0 0 0 1.2266 2.0287 0.1208 C 0 0 0 0 0 0 1.8359 2.4102 -0.9815 N 0 0 0 0 0 0 -0.0945 1.7202 0.0141 O 0 0 0 0 0 0 1.6045 1.5771 2.6687 C 0 0 2 0 0 0 1.0961 2.4211 3.1365 H 0 0 0 0 0 0 2.9702 1.1215 3.7621 S 0 0 0 0 0 0 3.8638 2.6888 3.7318 C 0 0 0 0 0 0 4.8632 2.7553 2.5847 C 0 0 0 0 0 0 6.0324 3.0363 2.8262 O 0 0 0 0 0 0 4.4906 2.5435 1.3178 N 0 0 0 0 0 0 0.6266 0.4093 2.6198 C 0 0 0 0 0 0 1.0110 -0.8233 2.0498 C 0 0 0 0 0 0 0.0979 -1.8928 1.9759 C 0 0 0 0 0 0 -1.2197 -1.7455 2.4755 C 0 0 0 0 0 0 -1.5943 -0.5141 3.0476 C 0 0 0 0 0 0 -0.6828 0.5563 3.1225 C 0 0 0 0 0 0 -2.1793 -2.7328 2.4441 O 0 0 0 0 0 0 -1.8422 -3.9861 1.8615 C 0 0 0 0 0 0 -2.9977 -4.9699 1.9095 C 0 0 0 0 0 0 -3.9570 -4.8992 2.9425 C 0 0 0 0 0 0 -5.0159 -5.8270 2.9927 C 0 0 0 0 0 0 -5.1171 -6.8341 2.0136 C 0 0 0 0 0 0 -4.1577 -6.9143 0.9858 C 0 0 0 0 0 0 -3.0989 -5.9862 0.9358 C 0 0 0 0 0 0 3.5615 1.5436 -3.0893 H 0 0 0 0 0 0 5.1962 2.1759 -3.2650 H 0 0 0 0 0 0 4.8224 1.0444 -1.9680 H 0 0 0 0 0 0 4.9876 3.3785 -1.1019 H 0 0 0 0 0 0 4.3287 4.6365 -3.1101 H 0 0 0 0 0 0 2.6809 4.0297 -2.9936 H 0 0 0 0 0 0 3.3116 5.1032 -1.7505 H 0 0 0 0 0 0 -0.3772 1.0969 0.6683 H 0 0 0 0 0 0 4.4112 2.7813 4.6704 H 0 0 0 0 0 0 3.1761 3.5331 3.6844 H 0 0 0 0 0 0 5.2591 2.6285 0.6726 H 0 0 0 0 0 0 2.0136 -0.9494 1.6655 H 0 0 0 0 0 0 0.4358 -2.8166 1.5318 H 0 0 0 0 0 0 -2.5961 -0.3937 3.4345 H 0 0 0 0 0 0 -0.9993 1.4887 3.5677 H 0 0 0 0 0 0 -1.5482 -3.8404 0.8207 H 0 0 0 0 0 0 -1.0007 -4.4334 2.3926 H 0 0 0 0 0 0 -3.8823 -4.1300 3.6979 H 0 0 0 0 0 0 -5.7496 -5.7654 3.7834 H 0 0 0 0 0 0 -5.9295 -7.5456 2.0521 H 0 0 0 0 0 0 -4.2336 -7.6884 0.2359 H 0 0 0 0 0 0 -2.3651 -6.0557 0.1460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02209734 > 10_R_12_6_17_11 > 0.232913 > 0.000103813 > 1 > 10_R_12_6_17_11 > 10_R_12_6_17_11 > ZINC02209734-2081 $$$$ ZINC02209803 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3510 4.9323 1.7000 C 0 0 0 0 0 0 -3.4084 4.0723 1.3010 O 0 0 0 0 0 0 -3.0802 2.9417 0.5805 C 0 0 0 0 0 0 -1.7575 2.4846 0.3654 C 0 0 0 0 0 0 -1.5093 1.3291 -0.4084 C 0 0 0 0 0 0 -2.5992 0.6085 -0.9373 C 0 0 0 0 0 0 -3.9229 1.0389 -0.7187 C 0 0 0 0 0 0 -4.1522 2.2087 0.0369 C 0 0 0 0 0 0 -5.4130 2.6720 0.2613 O 0 0 0 0 0 0 -5.0760 0.2446 -1.3083 C 0 0 0 0 0 0 -5.5192 0.7693 -2.6580 C 0 0 0 0 0 0 -5.8465 -0.0025 -3.7059 C 0 0 0 0 0 0 -0.1475 0.8190 -0.6492 C 0 0 0 0 0 0 0.9738 1.4533 -1.0854 C 0 0 0 0 0 0 1.0161 2.8533 -1.5424 C 0 0 0 0 0 0 0.0593 3.6210 -1.6034 O 0 0 0 0 0 0 2.2067 3.3221 -1.9258 N 0 0 0 0 0 0 3.3646 2.6570 -1.9680 C 0 0 0 0 0 0 4.3753 3.2462 -2.3451 O 0 0 0 0 0 0 3.3534 1.3524 -1.5877 N 0 0 0 0 0 0 2.2384 0.6950 -1.1557 C 0 0 0 0 0 0 2.3017 -0.4962 -0.8285 O 0 0 0 0 0 0 4.5846 0.6326 -1.6517 C 0 0 0 0 0 0 5.3816 0.4829 -0.4932 C 0 0 0 0 0 0 6.5954 -0.2285 -0.5594 C 0 0 0 0 0 0 7.0184 -0.7916 -1.7778 C 0 0 0 0 0 0 6.2284 -0.6454 -2.9334 C 0 0 0 0 0 0 5.0132 0.0643 -2.8736 C 0 0 0 0 0 0 8.1851 -1.4741 -1.8383 F 0 0 0 0 0 0 -2.7681 5.8218 2.1719 H 0 0 0 0 0 0 -1.6990 4.4484 2.4283 H 0 0 0 0 0 0 -1.7575 5.2601 0.8449 H 0 0 0 0 0 0 -0.9170 3.0156 0.7821 H 0 0 0 0 0 0 -2.4221 -0.2823 -1.5227 H 0 0 0 0 0 0 -5.3422 3.4628 0.7789 H 0 0 0 0 0 0 -4.8051 -0.8089 -1.3833 H 0 0 0 0 0 0 -5.9252 0.2920 -0.6255 H 0 0 0 0 0 0 -5.5847 1.8451 -2.7457 H 0 0 0 0 0 0 -5.8023 -1.0802 -3.6473 H 0 0 0 0 0 0 -6.1651 0.4371 -4.6399 H 0 0 0 0 0 0 -0.0493 -0.2185 -0.3597 H 0 0 0 0 0 0 2.2336 4.2828 -2.2285 H 0 0 0 0 0 0 5.0669 0.9080 0.4485 H 0 0 0 0 0 0 7.2062 -0.3459 0.3232 H 0 0 0 0 0 0 6.5595 -1.0799 -3.8647 H 0 0 0 0 0 0 4.4166 0.1701 -3.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02209803 > -9.9135 > 9.0809e-05 > 1 > ZINC02209803-2082 $$$$ ZINC02210510 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.3550 4.1067 -8.3328 C 0 0 0 0 0 0 -5.2473 3.0829 -8.5956 C 0 0 0 0 0 0 -4.5038 2.8859 -7.4057 O 0 0 0 0 0 0 -3.4711 2.0214 -7.4052 C 0 0 0 0 0 0 -3.1252 1.3746 -8.3956 O 0 0 0 0 0 0 -2.7889 1.9268 -6.0814 C 0 0 0 0 0 0 -1.6842 1.0594 -5.9319 C 0 0 0 0 0 0 -1.0184 0.9490 -4.6957 C 0 0 0 0 0 0 -1.4377 1.7091 -3.5841 C 0 0 0 0 0 0 -2.5515 2.5705 -3.7255 C 0 0 0 0 0 0 -3.2165 2.6801 -4.9625 C 0 0 0 0 0 0 -0.7266 1.5287 -2.3663 N 0 0 0 0 0 0 -0.6979 2.3091 -1.2719 C 0 0 0 0 0 0 -1.2746 3.3898 -1.1716 O 0 0 0 0 0 0 0.1707 1.8007 -0.1106 C 0 0 0 0 0 0 -0.3316 2.0919 1.2463 N 0 0 0 0 0 0 -1.1094 1.1311 1.9262 C 0 0 0 0 0 0 -1.3850 1.2212 3.2428 C 0 0 0 0 0 0 -0.9046 2.3510 4.0408 C 0 0 0 0 0 0 -1.0810 2.4037 5.2585 O 0 0 0 0 0 0 -0.2138 3.4162 3.2760 C 0 0 0 0 0 0 0.0267 3.2560 1.8810 C 0 0 0 0 0 0 0.6506 4.3341 1.1965 C 0 0 0 0 0 0 1.0351 5.5080 1.8710 C 0 0 0 0 0 0 0.8047 5.6370 3.2491 C 0 0 0 0 0 0 0.1792 4.5946 3.9495 C 0 0 0 0 0 0 1.3290 7.2216 4.1602 Br 0 0 0 0 0 0 -1.6782 -0.0370 1.1273 C 0 0 0 0 0 0 -6.9450 4.2791 -9.2329 H 0 0 0 0 0 0 -7.0311 3.7606 -7.5507 H 0 0 0 0 0 0 -5.9377 5.0634 -8.0179 H 0 0 0 0 0 0 -4.5883 3.4365 -9.3900 H 0 0 0 0 0 0 -5.6792 2.1362 -8.9236 H 0 0 0 0 0 0 -1.3414 0.4718 -6.7724 H 0 0 0 0 0 0 -0.1767 0.2766 -4.6167 H 0 0 0 0 0 0 -2.9222 3.1548 -2.8964 H 0 0 0 0 0 0 -4.0610 3.3501 -5.0361 H 0 0 0 0 0 0 -0.1399 0.7119 -2.3265 H 0 0 0 0 0 0 0.3340 0.7296 -0.2246 H 0 0 0 0 0 0 1.1753 2.2030 -0.2389 H 0 0 0 0 0 0 -1.9799 0.4749 3.7474 H 0 0 0 0 0 0 0.8312 4.3042 0.1339 H 0 0 0 0 0 0 1.5025 6.3158 1.3277 H 0 0 0 0 0 0 -0.0059 4.7075 5.0085 H 0 0 0 0 0 0 -0.9355 -0.8276 1.0177 H 0 0 0 0 0 0 -2.5413 -0.4671 1.6371 H 0 0 0 0 0 0 -2.0286 0.2654 0.1412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02210510 > 0.131335 > 9.70314e-05 > 1 > ZINC02210510-2083 $$$$ ZINC02212123 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2598 1.7481 -0.4523 C 0 0 0 0 0 0 -0.9170 1.9405 0.7915 O 0 0 0 0 0 0 -2.1473 1.3460 0.9801 C 0 0 0 0 0 0 -2.7757 0.5121 0.0232 C 0 0 0 0 0 0 -4.0407 -0.0483 0.2834 C 0 0 0 0 0 0 -4.7043 0.2119 1.5026 C 0 0 0 0 0 0 -4.0771 1.0366 2.4588 C 0 0 0 0 0 0 -2.8094 1.6006 2.2033 C 0 0 0 0 0 0 -2.1571 2.4994 3.2482 C 0 0 0 0 0 0 -2.0437 3.9280 2.9084 N 0 0 0 0 0 0 -1.0631 4.6925 3.4498 C 0 0 0 0 0 0 -0.2223 4.3717 4.2899 O 0 0 0 0 0 0 -1.1830 6.0384 2.8403 C 0 0 0 0 0 0 -0.4220 7.2014 3.0445 C 0 0 0 0 0 0 -0.7925 8.3475 2.2996 C 0 0 0 0 0 0 -1.8861 8.3041 1.3932 C 0 0 0 0 0 0 -2.6317 7.1136 1.2126 C 0 0 0 0 0 0 -2.2365 5.9957 1.9659 C 0 0 0 0 0 0 -2.7983 4.6232 2.0136 C 0 0 0 0 0 0 -3.7841 4.2579 1.3731 O 0 0 0 0 0 0 -6.0307 -0.3516 1.7995 C 0 0 0 0 0 0 -6.6499 -1.1241 0.9791 N 0 0 0 0 0 0 -7.8715 -1.5814 1.3713 N 0 0 0 0 0 0 -8.6761 -2.4030 0.6557 C 0 0 0 0 0 0 -10.1434 -2.8984 1.2548 S 0 0 0 0 0 0 -8.1354 -2.7375 -0.5417 N 0 0 0 0 0 0 -8.7552 -3.6202 -1.5214 C 0 0 0 0 0 0 -7.9187 -3.6772 -2.7803 C 0 0 0 0 0 0 -7.3696 -4.7986 -3.2698 C 0 0 0 0 0 0 -0.0251 0.6962 -0.6205 H 0 0 0 0 0 0 0.6808 2.2988 -0.4504 H 0 0 0 0 0 0 -0.8597 2.1236 -1.2825 H 0 0 0 0 0 0 -2.3110 0.2882 -0.9243 H 0 0 0 0 0 0 -4.4992 -0.6767 -0.4663 H 0 0 0 0 0 0 -4.5747 1.2496 3.3938 H 0 0 0 0 0 0 -2.7020 2.4213 4.1894 H 0 0 0 0 0 0 -1.1660 2.0859 3.4469 H 0 0 0 0 0 0 0.4066 7.2138 3.7391 H 0 0 0 0 0 0 -0.2368 9.2664 2.4222 H 0 0 0 0 0 0 -2.1524 9.1905 0.8349 H 0 0 0 0 0 0 -3.4674 7.0600 0.5286 H 0 0 0 0 0 0 -6.4866 -0.0917 2.7567 H 0 0 0 0 0 0 -8.2008 -1.2801 2.2780 H 0 0 0 0 0 0 -7.2219 -2.3556 -0.7392 H 0 0 0 0 0 0 -8.8697 -4.6190 -1.0968 H 0 0 0 0 0 0 -9.7520 -3.2556 -1.7752 H 0 0 0 0 0 0 -7.7751 -2.7430 -3.3051 H 0 0 0 0 0 0 -7.4970 -5.7491 -2.7715 H 0 0 0 0 0 0 -6.7840 -4.7826 -4.1774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02212123 > 14.8726 > 0.000107184 > 1 > ZINC02212123-2084 $$$$ ZINC02212534 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.3809 5.9594 -3.7779 C 0 0 0 0 0 0 -5.0373 6.4398 -5.0526 C 0 0 0 0 0 0 -3.6990 6.7658 -5.3385 C 0 0 0 0 0 0 -2.6866 6.6207 -4.3672 C 0 0 0 0 0 0 -3.0380 6.1320 -3.0650 C 0 0 0 0 0 0 -4.3844 5.8091 -2.7966 C 0 0 0 0 0 0 -2.1156 5.9680 -2.0815 N 0 0 0 0 0 0 -0.8481 6.2889 -2.3778 C 0 0 0 0 0 0 0.3142 6.2220 -1.5590 C 0 0 0 0 0 0 1.3298 6.6333 -2.3937 C 0 0 0 0 0 0 0.8514 6.9653 -3.6660 N 0 0 0 0 0 0 -0.5233 6.7576 -3.6741 C 0 0 0 0 0 0 -1.4099 6.9429 -4.6920 N 0 0 0 0 0 0 1.6384 7.4494 -4.7857 C 0 0 0 0 0 0 1.7828 8.9757 -4.7422 C 0 0 0 0 0 0 2.6228 9.4042 -5.7952 O 0 0 0 0 0 0 2.6802 6.7275 -2.0509 N 0 0 0 0 0 0 0.3270 5.6702 0.1215 S 0 0 0 0 0 0 -0.6859 6.4289 0.8735 O 0 0 0 0 0 0 1.7253 5.6557 0.5883 O 0 0 0 0 0 0 -0.2170 3.9729 -0.0045 C 0 0 0 0 0 0 0.7206 2.9578 -0.2814 C 0 0 0 0 0 0 0.2830 1.6244 -0.4147 C 0 0 0 0 0 0 -1.0867 1.3179 -0.2777 C 0 0 0 0 0 0 -2.0190 2.3395 -0.0042 C 0 0 0 0 0 0 -1.5845 3.6697 0.1369 C 0 0 0 0 0 0 -3.6942 1.9599 0.1478 Cl 0 0 0 0 0 0 -6.4065 5.7064 -3.5498 H 0 0 0 0 0 0 -5.7973 6.5583 -5.8116 H 0 0 0 0 0 0 -3.4406 7.1332 -6.3207 H 0 0 0 0 0 0 -4.6551 5.4400 -1.8178 H 0 0 0 0 0 0 2.6159 6.9671 -4.7643 H 0 0 0 0 0 0 1.1590 7.1390 -5.7150 H 0 0 0 0 0 0 0.8054 9.4518 -4.8366 H 0 0 0 0 0 0 2.2106 9.2937 -3.7900 H 0 0 0 0 0 0 2.6729 10.3495 -5.7840 H 0 0 0 0 0 0 2.9693 6.5064 -1.0987 H 0 0 0 0 0 0 3.4393 7.0369 -2.6417 H 0 0 0 0 0 0 1.7674 3.2082 -0.3844 H 0 0 0 0 0 0 0.9953 0.8387 -0.6223 H 0 0 0 0 0 0 -1.4262 0.2974 -0.3826 H 0 0 0 0 0 0 -2.2926 4.4602 0.3414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC02212534 > 81.807 > 4.69613e-05 > 1 > ZINC02212534-2085 $$$$ ZINC02212718 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.1694 1.5191 -0.0275 C 0 0 0 0 0 0 0.1152 -0.0121 -0.0350 C 0 0 0 0 0 0 0.8729 -0.6964 -1.5331 S 0 0 0 0 0 0 0.7356 -2.4469 -1.3872 C 0 0 0 0 0 0 0.1294 -3.0112 -0.3046 N 0 0 0 0 0 0 0.2726 -4.2766 -0.6701 C 0 0 0 0 0 0 0.9010 -4.4529 -1.8348 N 0 0 0 0 0 0 1.1903 -3.2318 -2.3541 N 0 0 0 0 0 0 1.1759 -5.6990 -2.5325 C 0 0 2 0 0 0 0.4955 -5.6451 -3.3739 H 0 0 0 0 0 0 0.8043 -6.9517 -1.6666 C 0 0 2 0 0 0 1.7355 -7.3751 -1.2912 H 0 0 0 0 0 0 0.1473 -8.0899 -2.4754 C 0 0 0 0 0 0 0.0461 -8.0608 -3.7005 O 0 0 0 0 0 0 -0.3882 -9.2978 -1.6930 C 0 0 0 0 0 0 -0.3361 -9.1535 -0.1521 C 0 0 0 0 0 0 -0.5138 -7.7226 0.3145 C 0 0 0 0 0 0 -0.0247 -6.6908 -0.3929 C 0 0 0 0 0 0 -0.1964 -5.3773 0.0229 N 0 0 0 0 0 0 2.6519 -5.7448 -2.9887 C 0 0 0 0 0 0 3.0289 -5.9137 -4.3586 C 0 0 0 0 0 0 2.0883 -6.0968 -5.4069 C 0 0 0 0 0 0 2.5028 -6.2532 -6.7431 C 0 0 0 0 0 0 3.8684 -6.2317 -7.0681 C 0 0 0 0 0 0 4.8197 -6.0599 -6.0493 C 0 0 0 0 0 0 4.4092 -5.9063 -4.7086 C 0 0 0 0 0 0 5.3980 -5.7482 -3.7219 C 0 0 0 0 0 0 5.0325 -5.6056 -2.3771 C 0 0 0 0 0 0 3.6759 -5.6074 -2.0096 C 0 0 0 0 0 0 3.3797 -5.4800 -0.6810 O 0 0 0 0 0 0 1.1991 1.8753 -0.0676 H 0 0 0 0 0 0 -0.3621 1.9343 -0.8842 H 0 0 0 0 0 0 -0.2883 1.9211 0.8764 H 0 0 0 0 0 0 0.6348 -0.4142 0.8353 H 0 0 0 0 0 0 -0.9183 -0.3551 0.0228 H 0 0 0 0 0 0 -1.4251 -9.4298 -2.0022 H 0 0 0 0 0 0 0.1439 -10.1945 -2.0103 H 0 0 0 0 0 0 -1.1207 -9.7666 0.2921 H 0 0 0 0 0 0 0.6119 -9.5286 0.2352 H 0 0 0 0 0 0 -1.0511 -7.5690 1.2404 H 0 0 0 0 0 0 -0.6876 -5.1748 0.8800 H 0 0 0 0 0 0 1.0263 -6.1404 -5.2389 H 0 0 0 0 0 0 1.7651 -6.3937 -7.5198 H 0 0 0 0 0 0 4.1849 -6.3512 -8.0940 H 0 0 0 0 0 0 5.8694 -6.0490 -6.3039 H 0 0 0 0 0 0 6.4437 -5.7430 -3.9919 H 0 0 0 0 0 0 5.8076 -5.4958 -1.6335 H 0 0 0 0 0 0 4.1374 -5.2990 -0.1463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 M END > ZINC02212718 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 14.7279 > 5.41862e-05 > 1 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > 9_R_7_20_11_10 > 11_S_13_18_9_12 > ZINC02212718-2086 $$$$ ZINC02213698 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0897 2.0218 -7.3732 C 0 0 0 0 0 0 3.6002 1.7897 -7.5065 C 0 0 0 0 0 0 4.3410 2.3340 -6.3667 N 0 0 0 0 0 0 4.8323 3.6921 -6.6085 C 0 0 0 0 0 0 6.2650 3.6953 -7.1570 C 0 0 0 0 0 0 4.5621 1.6472 -5.2079 C 0 0 0 0 0 0 3.9390 0.3992 -4.9666 C 0 0 0 0 0 0 4.1636 -0.3075 -3.7705 C 0 0 0 0 0 0 5.0254 0.2028 -2.7795 C 0 0 0 0 0 0 5.6656 1.4430 -3.0091 C 0 0 0 0 0 0 5.4243 2.1525 -4.2025 C 0 0 0 0 0 0 6.5399 1.9783 -2.1031 O 0 0 0 0 0 0 5.2126 -0.5583 -1.5217 C 0 0 0 0 0 0 5.9512 -1.5791 -1.3462 N 0 0 0 0 0 0 6.7397 -2.0634 -2.3949 N 0 0 0 0 0 0 8.0003 -1.7244 -2.7881 C 0 0 0 0 0 0 8.3894 -2.4643 -3.8413 N 0 0 0 0 0 0 7.3600 -3.3289 -4.1363 N 0 0 0 0 0 0 6.4163 -3.0597 -3.2411 C 0 0 0 0 0 0 4.8419 -3.9519 -3.1683 S 0 0 0 0 0 0 8.9025 -0.7113 -2.1885 C 0 0 0 0 0 0 10.2420 -0.6200 -2.6313 C 0 0 0 0 0 0 11.1099 0.3093 -2.0391 C 0 0 0 0 0 0 10.6178 1.1221 -1.0079 C 0 0 0 0 0 0 9.2780 0.9754 -0.6236 C 0 0 0 0 0 0 8.4331 0.1004 -1.2057 N 0 0 0 0 0 0 1.8589 3.0860 -7.3227 H 0 0 0 0 0 0 1.5586 1.6089 -8.2308 H 0 0 0 0 0 0 1.6857 1.5532 -6.4762 H 0 0 0 0 0 0 3.9530 2.2512 -8.4304 H 0 0 0 0 0 0 3.8166 0.7278 -7.6278 H 0 0 0 0 0 0 4.1764 4.2014 -7.3165 H 0 0 0 0 0 0 4.7699 4.2862 -5.6961 H 0 0 0 0 0 0 6.3245 3.1618 -8.1058 H 0 0 0 0 0 0 6.6103 4.7148 -7.3287 H 0 0 0 0 0 0 6.9634 3.2215 -6.4673 H 0 0 0 0 0 0 3.2652 -0.0393 -5.6856 H 0 0 0 0 0 0 3.6586 -1.2494 -3.6144 H 0 0 0 0 0 0 5.9385 3.0914 -4.3314 H 0 0 0 0 0 0 7.0833 1.3183 -1.6703 H 0 0 0 0 0 0 4.6488 -0.1719 -0.6688 H 0 0 0 0 0 0 5.1774 -4.8294 -4.1176 H 0 0 0 0 0 0 10.6055 -1.2674 -3.4172 H 0 0 0 0 0 0 12.1368 0.3905 -2.3649 H 0 0 0 0 0 0 11.2539 1.8461 -0.5200 H 0 0 0 0 0 0 8.8643 1.5896 0.1627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC02213698 > 15.8115 > 8.84963e-05 > 1 > ZINC02213698-2087 $$$$ ZINC02215058 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.2411 3.0962 -1.2546 C 0 0 0 0 0 0 3.0365 3.5722 -2.0582 C 0 0 0 0 0 0 3.1829 4.0740 -3.2956 C 0 0 0 0 0 0 2.0366 4.5772 -4.0091 C 0 0 0 0 0 0 0.8117 4.5619 -3.4339 C 0 0 0 0 0 0 0.6190 3.9379 -2.1111 C 0 0 0 0 0 0 -0.5041 3.7923 -1.6207 O 0 0 0 0 0 0 1.7446 3.4952 -1.4642 N 0 0 0 0 0 0 1.5965 2.9773 -0.0865 C 0 0 0 0 0 0 1.4640 4.0676 0.9331 C 0 0 0 0 0 0 0.5050 5.0047 1.2076 C 0 0 0 0 0 0 0.9897 5.7690 2.3045 C 0 0 0 0 0 0 2.2100 5.2431 2.6193 C 0 0 0 0 0 0 2.5134 4.2066 1.7917 O 0 0 0 0 0 0 -0.4091 5.1470 -4.1423 C 0 0 2 0 0 0 -1.1517 4.3500 -4.2090 H 0 0 0 0 0 0 -0.0711 5.5289 -5.5727 C 0 0 0 0 0 0 1.1917 5.4824 -6.0502 C 0 0 0 0 0 0 2.2483 5.0812 -5.2714 O 0 0 0 0 0 0 1.5897 5.8190 -7.3298 N 0 0 0 0 0 0 -1.1705 5.9228 -6.3956 C 0 0 0 0 0 0 -2.0388 6.2294 -7.0982 N 0 0 0 0 0 0 -1.0215 6.3204 -3.3833 C 0 0 0 0 0 0 -0.2904 7.5173 -3.2133 C 0 0 0 0 0 0 -0.8511 8.5961 -2.5024 C 0 0 0 0 0 0 -2.1438 8.4829 -1.9553 C 0 0 0 0 0 0 -2.8754 7.2916 -2.1184 C 0 0 0 0 0 0 -2.3170 6.2143 -2.8322 C 0 0 0 0 0 0 -4.6171 7.1363 -1.3701 Br 0 0 0 0 0 0 4.2386 2.0103 -1.1544 H 0 0 0 0 0 0 5.1727 3.3753 -1.7482 H 0 0 0 0 0 0 4.2650 3.5484 -0.2621 H 0 0 0 0 0 0 4.1614 4.1410 -3.7504 H 0 0 0 0 0 0 2.3914 2.2930 0.2008 H 0 0 0 0 0 0 0.7096 2.3440 -0.0296 H 0 0 0 0 0 0 -0.4324 5.1245 0.6818 H 0 0 0 0 0 0 0.5058 6.5979 2.8005 H 0 0 0 0 0 0 2.9576 5.4733 3.3649 H 0 0 0 0 0 0 0.9511 6.1484 -8.0432 H 0 0 0 0 0 0 2.5607 5.7645 -7.6065 H 0 0 0 0 0 0 0.7052 7.6114 -3.6247 H 0 0 0 0 0 0 -0.2896 9.5100 -2.3741 H 0 0 0 0 0 0 -2.5770 9.3067 -1.4074 H 0 0 0 0 0 0 -2.8866 5.3024 -2.9386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC02215058 > 15_S_5_17_23_16 > 45.9493 > 8.90885e-05 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC02215058-2088 $$$$ ZINC02217862 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.2978 -0.8697 4.3655 C 0 0 0 0 0 0 6.4902 -0.1868 3.4131 O 0 0 0 0 0 0 5.2734 -0.7436 3.0841 C 0 0 0 0 0 0 4.4603 -0.0978 2.1477 C 0 0 0 0 0 0 3.2362 -0.7094 1.8489 C 0 0 0 0 0 0 2.8737 -1.8502 2.4472 N 0 0 0 0 0 0 3.7142 -2.3823 3.3203 C 0 0 0 0 0 0 4.8977 -1.8906 3.6745 N 0 0 0 0 0 0 3.2775 -3.5316 3.8812 O 0 0 0 0 0 0 4.1085 -4.1741 4.8410 C 0 0 0 0 0 0 2.4067 -0.1311 0.9638 N 0 0 0 0 0 0 0.8990 -0.6605 0.3098 S 0 0 0 0 0 0 0.2668 0.5714 -0.1875 O 0 0 0 0 0 0 1.2123 -1.7658 -0.6088 O 0 0 0 0 0 0 -0.0372 -1.2628 1.7161 C 0 0 0 0 0 0 -0.1543 -2.6464 1.9477 C 0 0 0 0 0 0 -0.8889 -3.1080 3.0576 C 0 0 0 0 0 0 -1.5274 -2.1877 3.9234 C 0 0 0 0 0 0 -1.3889 -0.8030 3.6888 C 0 0 0 0 0 0 -0.6499 -0.3383 2.5828 C 0 0 0 0 0 0 -2.2558 -2.6098 5.0366 N 0 0 0 0 0 0 -3.2665 -3.3838 4.9441 C 0 0 0 0 0 0 -3.9840 -3.8796 3.7403 C 0 0 0 0 0 0 -4.1801 -3.0827 2.5871 C 0 0 0 0 0 0 -4.8750 -3.5899 1.4715 C 0 0 0 0 0 0 -5.3926 -4.8983 1.5012 C 0 0 0 0 0 0 -5.2183 -5.6942 2.6482 C 0 0 0 0 0 0 -4.5225 -5.1850 3.7611 C 0 0 0 0 0 0 -5.8581 -7.2948 2.6928 Cl 0 0 0 0 0 0 6.7925 -0.9511 5.3290 H 0 0 0 0 0 0 7.5624 -1.8693 4.0176 H 0 0 0 0 0 0 8.2231 -0.3158 4.5208 H 0 0 0 0 0 0 4.7853 0.8231 1.6891 H 0 0 0 0 0 0 3.6172 -5.0794 5.1961 H 0 0 0 0 0 0 5.0667 -4.4635 4.4071 H 0 0 0 0 0 0 4.2878 -3.5320 5.7046 H 0 0 0 0 0 0 2.7373 0.7139 0.5364 H 0 0 0 0 0 0 0.3402 -3.3413 1.2849 H 0 0 0 0 0 0 -0.9574 -4.1706 3.2395 H 0 0 0 0 0 0 -1.8547 -0.0937 4.3576 H 0 0 0 0 0 0 -0.5479 0.7198 2.3927 H 0 0 0 0 0 0 -3.6880 -3.7531 5.8828 H 0 0 0 0 0 0 -3.8002 -2.0715 2.5522 H 0 0 0 0 0 0 -5.0121 -2.9738 0.5943 H 0 0 0 0 0 0 -5.9260 -5.2913 0.6478 H 0 0 0 0 0 0 -4.3972 -5.8118 4.6323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC02217862 > -121.348 > 8.36557e-05 > 1 > ZINC02217862-2089 $$$$ ZINC02218084 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3210 3.9166 6.5318 C 0 0 0 0 0 0 3.1723 3.3261 5.5609 O 0 0 0 0 0 0 2.6082 2.8851 4.3840 C 0 0 0 0 0 0 3.4760 2.3056 3.4388 C 0 0 0 0 0 0 2.9881 1.8271 2.2081 C 0 0 0 0 0 0 1.6153 1.9177 1.8994 C 0 0 0 0 0 0 0.7396 2.5014 2.8426 C 0 0 0 0 0 0 1.2295 2.9797 4.0735 C 0 0 0 0 0 0 1.1220 1.3998 0.5516 C 0 0 2 0 0 0 1.7383 0.5357 0.2991 H 0 0 0 0 0 0 1.3267 2.4354 -0.5734 C 0 0 0 0 0 0 0.2140 3.4808 -0.6802 C 0 0 0 0 0 0 0.4412 4.5894 -1.1656 O 0 0 0 0 0 0 -1.2218 3.1035 -0.2470 C 0 0 1 0 0 0 -1.4103 3.6920 0.6509 H 0 0 0 0 0 0 -2.2777 3.5046 -1.3095 C 0 0 2 0 0 0 -2.2745 4.5932 -1.3834 H 0 0 0 0 0 0 -3.6955 3.1005 -0.8478 C 0 0 0 0 0 0 -3.7667 1.7056 -0.2146 C 0 0 0 0 0 0 -4.8559 1.1599 -0.0782 O 0 0 0 0 0 0 -2.6437 1.0991 0.1981 N 0 0 0 0 0 0 -1.3499 1.6338 0.1728 C 0 0 0 0 0 0 -0.3053 0.8850 0.5679 C 0 0 0 0 0 0 -1.9744 2.9521 -2.7166 C 0 0 0 0 0 0 -2.1982 1.7715 -2.9710 O 0 0 0 0 0 0 -1.4320 3.8208 -3.5863 N 0 0 0 0 0 0 -1.0421 3.6010 -4.9346 C 0 0 0 0 0 0 -0.0473 4.4478 -5.4688 C 0 0 0 0 0 0 0.3747 4.2991 -6.8043 C 0 0 0 0 0 0 -0.2026 3.3070 -7.6194 C 0 0 0 0 0 0 -1.2048 2.4663 -7.1001 C 0 0 0 0 0 0 -1.6274 2.6135 -5.7646 C 0 0 0 0 0 0 -1.9190 1.2600 -8.1050 Cl 0 0 0 0 0 0 2.9134 4.2109 7.3980 H 0 0 0 0 0 0 1.8362 4.8135 6.1441 H 0 0 0 0 0 0 1.5611 3.2137 6.8758 H 0 0 0 0 0 0 4.5299 2.2297 3.6633 H 0 0 0 0 0 0 3.6787 1.3908 1.5010 H 0 0 0 0 0 0 -0.3162 2.5922 2.6380 H 0 0 0 0 0 0 0.5250 3.4168 4.7640 H 0 0 0 0 0 0 2.2926 2.9311 -0.4740 H 0 0 0 0 0 0 1.3431 1.9163 -1.5318 H 0 0 0 0 0 0 -4.0578 3.8130 -0.1071 H 0 0 0 0 0 0 -4.4020 3.1411 -1.6787 H 0 0 0 0 0 0 -2.7592 0.1564 0.5369 H 0 0 0 0 0 0 -0.4436 -0.1350 0.8995 H 0 0 0 0 0 0 -1.1658 4.7112 -3.1909 H 0 0 0 0 0 0 0.4083 5.2129 -4.8557 H 0 0 0 0 0 0 1.1419 4.9461 -7.2042 H 0 0 0 0 0 0 0.1183 3.1905 -8.6444 H 0 0 0 0 0 0 -2.4069 1.9619 -5.3985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 51 1 0 0 0 M END > ZINC02218084 > 9_R_6_23_11_10 > 14_S_12_22_16_15 > 16_S_24_14_18_17 > -12.2401 > 6.02434e-05 > 1 > 9_R_6_23_11_10 > 14_S_12_22_16_15 > 16_S_24_14_18_17 > 9_R_6_23_11_10 > 14_S_12_22_16_15 > 16_S_24_14_18_17 > ZINC02218084-2090 $$$$ ZINC02219026 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4593 -5.8937 0.6298 C 0 0 0 0 0 0 -1.1565 -6.2808 0.2782 C 0 0 0 0 0 0 -0.3835 -5.4428 -0.5443 C 0 0 0 0 0 0 -0.8869 -4.2205 -1.0300 C 0 0 0 0 0 0 -2.2083 -3.8283 -0.6776 C 0 0 0 0 0 0 -2.9821 -4.6761 0.1576 C 0 0 0 0 0 0 -2.6860 -2.5835 -1.1757 C 0 0 0 0 0 0 -1.8253 -1.8139 -1.9854 C 0 0 0 0 0 0 -0.5453 -2.2970 -2.2776 C 0 0 0 0 0 0 -0.0874 -3.4640 -1.8040 N 0 0 0 0 0 0 0.4880 -1.3484 -3.2778 Cl 0 0 0 0 0 0 -4.0627 -2.0539 -0.8970 C 0 0 0 0 0 0 -5.0608 -2.7625 -1.0054 O 0 0 0 0 0 0 -4.0695 -0.7709 -0.4998 N 0 0 0 0 0 0 -5.1739 0.0527 -0.1570 C 0 0 0 0 0 0 -4.9226 1.1668 0.6745 C 0 0 0 0 0 0 -5.9718 2.0320 1.0433 C 0 0 0 0 0 0 -7.2763 1.7873 0.5749 C 0 0 0 0 0 0 -7.5349 0.6983 -0.2777 C 0 0 0 0 0 0 -6.4867 -0.1692 -0.6432 C 0 0 0 0 0 0 -8.6127 2.8819 1.0513 S 0 0 0 0 0 0 -8.0321 4.1710 1.4553 O 0 0 0 0 0 0 -9.6543 2.8198 0.0156 O 0 0 0 0 0 0 -9.2552 2.1333 2.4790 N 0 0 0 0 0 0 -10.1262 0.9469 2.3582 C 0 0 0 0 0 0 -9.3710 -0.3483 2.7098 C 0 0 0 0 0 0 -8.6964 -0.2450 4.0828 C 0 0 0 0 0 0 -7.7713 0.9774 4.1144 C 0 0 0 0 0 0 -8.5380 2.2651 3.7626 C 0 0 0 0 0 0 -3.0623 -6.5338 1.2604 H 0 0 0 0 0 0 -0.7508 -7.2164 0.6366 H 0 0 0 0 0 0 0.6192 -5.7344 -0.8171 H 0 0 0 0 0 0 -3.9897 -4.4194 0.4491 H 0 0 0 0 0 0 -2.1438 -0.8772 -2.4205 H 0 0 0 0 0 0 -3.1509 -0.3760 -0.3761 H 0 0 0 0 0 0 -3.9271 1.3659 1.0446 H 0 0 0 0 0 0 -5.7881 2.8822 1.6843 H 0 0 0 0 0 0 -8.5382 0.5350 -0.6441 H 0 0 0 0 0 0 -6.7120 -0.9932 -1.3048 H 0 0 0 0 0 0 -10.9751 1.0740 3.0309 H 0 0 0 0 0 0 -10.5447 0.8854 1.3528 H 0 0 0 0 0 0 -8.6213 -0.5642 1.9492 H 0 0 0 0 0 0 -10.0631 -1.1913 2.6989 H 0 0 0 0 0 0 -8.1312 -1.1530 4.2951 H 0 0 0 0 0 0 -9.4544 -0.1564 4.8621 H 0 0 0 0 0 0 -6.9461 0.8307 3.4178 H 0 0 0 0 0 0 -7.3207 1.0762 5.1027 H 0 0 0 0 0 0 -7.8600 3.1189 3.7312 H 0 0 0 0 0 0 -9.2670 2.4871 4.5427 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02219026 > -40.646 > 7.46199e-05 > 1 > ZINC02219026-2091 $$$$ ZINC02219202 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.4478 1.5354 -0.9636 C 0 0 0 0 0 0 -2.0571 2.0782 -0.6316 C 0 0 0 0 0 0 -1.1255 1.0098 -0.7297 O 0 0 0 0 0 0 0.2097 1.2893 -0.5441 C 0 0 0 0 0 0 0.7108 2.5536 -0.1612 C 0 0 0 0 0 0 2.0951 2.7514 -0.0318 C 0 0 0 0 0 0 3.0067 1.7074 -0.3004 C 0 0 0 0 0 0 2.5162 0.4142 -0.6404 C 0 0 0 0 0 0 1.1178 0.2352 -0.7551 C 0 0 0 0 0 0 3.3914 -0.7545 -0.8730 N 0 3 0 0 0 0 2.9368 -1.8632 -0.6106 O 0 0 0 0 0 0 4.5103 -0.5824 -1.3405 O 0 5 0 0 0 0 4.3821 2.0301 -0.2086 N 0 0 0 0 0 0 5.2400 2.3566 -1.2000 C 0 0 0 0 0 0 6.4495 2.6478 -0.7058 N 0 0 0 0 0 0 6.3553 2.5064 0.6740 N 0 0 0 0 0 0 5.0975 2.1372 0.9197 C 0 0 0 0 0 0 4.4351 1.8132 2.5723 S 0 0 0 0 0 0 4.9423 2.3209 -2.6831 C 0 0 0 0 0 0 3.6590 2.9353 -3.0591 N 0 0 0 0 0 0 3.3471 4.2111 -2.6925 C 0 0 0 0 0 0 4.1252 4.9748 -2.1253 O 0 0 0 0 0 0 1.9300 4.6304 -2.9832 C 0 0 0 0 0 0 1.4480 5.8991 -2.5924 C 0 0 0 0 0 0 0.1106 6.2581 -2.8533 C 0 0 0 0 0 0 -0.7498 5.3525 -3.5046 C 0 0 0 0 0 0 -0.2749 4.0860 -3.8988 C 0 0 0 0 0 0 1.0638 3.7255 -3.6387 C 0 0 0 0 0 0 1.5876 2.4098 -4.0239 C 0 0 0 0 0 0 2.8021 2.0720 -3.7361 N 0 0 0 0 0 0 -4.1999 2.3218 -0.9002 H 0 0 0 0 0 0 -3.4759 1.1241 -1.9728 H 0 0 0 0 0 0 -3.7322 0.7428 -0.2711 H 0 0 0 0 0 0 -2.0559 2.4921 0.3779 H 0 0 0 0 0 0 -1.7998 2.8765 -1.3300 H 0 0 0 0 0 0 0.0583 3.3930 0.0269 H 0 0 0 0 0 0 2.4628 3.7301 0.2456 H 0 0 0 0 0 0 0.7287 -0.7355 -1.0274 H 0 0 0 0 0 0 5.5888 2.0665 3.1971 H 0 0 0 0 0 0 5.7382 2.8577 -3.2015 H 0 0 0 0 0 0 5.0085 1.2889 -3.0273 H 0 0 0 0 0 0 2.1054 6.5963 -2.0904 H 0 0 0 0 0 0 -0.2536 7.2310 -2.5540 H 0 0 0 0 0 0 -1.7744 5.6318 -3.7047 H 0 0 0 0 0 0 -0.9411 3.3962 -4.3972 H 0 0 0 0 0 0 0.9413 1.7097 -4.5544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 30 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02219202 > 30.099 > 9.20616e-05 > 1 > ZINC02219202-2092 $$$$ ZINC02219753 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.9918 13.4157 0.7599 C 0 0 0 0 0 0 1.3359 12.0965 1.1565 O 0 0 0 0 0 0 0.3968 11.1023 0.9924 C 0 0 0 0 0 0 0.7765 9.7975 1.3576 C 0 0 0 0 0 0 -0.1215 8.7210 1.2230 C 0 0 0 0 0 0 -1.4283 8.9172 0.7211 C 0 0 0 0 0 0 -1.8029 10.2296 0.3536 C 0 0 0 0 0 0 -0.9080 11.3106 0.4845 C 0 0 0 0 0 0 -2.3789 7.7897 0.5943 C 0 0 0 0 0 0 -3.7694 7.9687 0.7978 C 0 0 0 0 0 0 -4.6035 6.8819 0.6611 C 0 0 0 0 0 0 -4.0486 5.6795 0.3303 N 0 0 0 0 0 0 -2.6512 5.5552 0.1354 C 0 0 0 0 0 0 -1.8394 6.6167 0.2843 N 0 0 0 0 0 0 -2.4593 4.2271 -0.1653 C 0 0 0 0 0 0 -3.7479 3.6431 -0.1599 C 0 0 0 0 0 0 -4.7055 4.4835 0.1536 N 0 0 0 0 0 0 -1.1468 3.6226 -0.4870 C 0 0 0 0 0 0 -0.3163 4.1953 -1.1858 O 0 0 0 0 0 0 -0.9660 2.4177 0.0820 N 0 0 0 0 0 0 0.1430 1.5328 -0.0159 C 0 0 0 0 0 0 1.1062 1.5901 -1.0529 C 0 0 0 0 0 0 2.1674 0.6652 -1.0921 C 0 0 0 0 0 0 2.2720 -0.3303 -0.1023 C 0 0 0 0 0 0 1.3131 -0.4016 0.9237 C 0 0 0 0 0 0 0.2523 0.5231 0.9646 C 0 0 0 0 0 0 3.2944 -1.2306 -0.1305 O 0 0 0 0 0 0 -6.1058 6.9800 0.8702 C 0 0 0 0 0 0 -6.7760 6.6685 -0.2392 F 0 0 0 0 0 0 -6.5099 6.2106 1.8811 F 0 0 0 0 0 0 0.7544 13.4631 -0.3037 H 0 0 0 0 0 0 0.1490 13.7982 1.3370 H 0 0 0 0 0 0 1.8397 14.0771 0.9377 H 0 0 0 0 0 0 1.7702 9.6194 1.7419 H 0 0 0 0 0 0 0.1981 7.7281 1.5058 H 0 0 0 0 0 0 -2.7864 10.4139 -0.0508 H 0 0 0 0 0 0 -1.2463 12.2901 0.1841 H 0 0 0 0 0 0 -4.1654 8.9399 1.0721 H 0 0 0 0 0 0 -3.9982 2.6153 -0.3847 H 0 0 0 0 0 0 -1.6906 2.1328 0.7180 H 0 0 0 0 0 0 1.0497 2.3325 -1.8348 H 0 0 0 0 0 0 2.8917 0.7316 -1.8901 H 0 0 0 0 0 0 1.3927 -1.1673 1.6815 H 0 0 0 0 0 0 -0.4710 0.4501 1.7631 H 0 0 0 0 0 0 3.9009 -1.0916 -0.8412 H 0 0 0 0 0 0 -6.3956 7.9975 1.1261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 46 1 0 0 0 M END > ZINC02219753 > -9.71463 > 0.000123918 > 1 > ZINC02219753-2093 $$$$ ZINC02219754 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2677 2.8751 1.7547 C 0 0 0 0 0 0 -0.1557 2.5182 0.9482 O 0 0 0 0 0 0 0.1844 1.1851 0.8470 C 0 0 0 0 0 0 -0.5467 0.1415 1.4663 C 0 0 0 0 0 0 -0.1478 -1.1989 1.3168 C 0 0 0 0 0 0 0.9820 -1.5236 0.5343 C 0 0 0 0 0 0 1.7242 -0.4837 -0.0630 C 0 0 0 0 0 0 1.3319 0.8702 0.0828 C 0 0 0 0 0 0 2.0114 1.9251 -0.4903 O 0 0 0 0 0 0 3.2289 1.6574 -1.1696 C 0 0 0 0 0 0 1.4193 -2.9496 0.3538 C 0 0 0 0 0 0 2.6162 -3.2158 0.2576 O 0 0 0 0 0 0 0.3923 -3.8077 0.2091 N 0 0 0 0 0 0 0.3449 -5.1623 0.0952 C 0 0 0 0 0 0 1.5372 -6.3012 0.3122 S 0 0 0 0 0 0 -0.9084 -5.5828 -0.2026 N 0 0 0 0 0 0 -1.9391 -4.8435 -0.8492 N 0 0 0 0 0 0 -2.7222 -3.9752 -0.1939 C 0 0 0 0 0 0 -2.4938 -3.6413 0.9669 O 0 0 0 0 0 0 -3.8344 -3.4018 -1.0032 C 0 0 2 0 0 0 -3.9754 -3.8060 -2.0042 H 0 0 0 0 0 0 -4.1114 -1.9209 -0.8295 C 0 0 0 0 0 0 -5.0745 -2.9379 -0.2662 C 0 0 1 0 0 0 -5.1107 -3.0493 0.8170 H 0 0 0 0 0 0 -6.4303 -3.1464 -0.8644 C 0 0 0 0 0 0 -7.2566 -2.0451 -1.1736 C 0 0 0 0 0 0 -8.5316 -2.2456 -1.7373 C 0 0 0 0 0 0 -8.9913 -3.5513 -1.9929 C 0 0 0 0 0 0 -8.1752 -4.6553 -1.6817 C 0 0 0 0 0 0 -6.9003 -4.4523 -1.1184 C 0 0 0 0 0 0 -1.1227 2.5699 2.7919 H 0 0 0 0 0 0 -1.3848 3.9586 1.7441 H 0 0 0 0 0 0 -2.1926 2.4403 1.3736 H 0 0 0 0 0 0 -1.4186 0.3435 2.0689 H 0 0 0 0 0 0 -0.7148 -1.9699 1.8199 H 0 0 0 0 0 0 2.5963 -0.7536 -0.6400 H 0 0 0 0 0 0 3.9568 1.1791 -0.5126 H 0 0 0 0 0 0 3.0660 1.0312 -2.0477 H 0 0 0 0 0 0 3.6625 2.5969 -1.5120 H 0 0 0 0 0 0 -0.5125 -3.3634 0.2398 H 0 0 0 0 0 0 -1.1029 -6.5755 -0.2144 H 0 0 0 0 0 0 -2.0637 -5.1239 -1.8118 H 0 0 0 0 0 0 -3.4941 -1.3673 -0.1232 H 0 0 0 0 0 0 -4.3993 -1.3687 -1.7217 H 0 0 0 0 0 0 -6.9145 -1.0391 -0.9774 H 0 0 0 0 0 0 -9.1582 -1.3970 -1.9714 H 0 0 0 0 0 0 -9.9703 -3.7057 -2.4233 H 0 0 0 0 0 0 -8.5293 -5.6582 -1.8721 H 0 0 0 0 0 0 -6.2842 -5.3062 -0.8772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02219754 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > -9.5086 > 8.63547e-05 > 1 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > ZINC02219754-2094 $$$$ ZINC02221069 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -12.2053 -7.2641 1.7176 C 0 0 0 0 0 0 -11.4471 -5.9621 2.0035 C 0 0 0 0 0 0 -10.1425 -5.8480 1.1992 C 0 0 0 0 0 0 -9.3662 -4.5562 1.5002 C 0 0 1 0 0 0 -9.2029 -4.4780 2.5770 H 0 0 0 0 0 0 -8.0026 -4.5073 0.7714 C 0 0 0 0 0 0 -7.4521 -3.1114 0.7389 C 0 0 0 0 0 0 -8.2506 -2.0450 1.0740 C 0 0 0 0 0 0 -7.4667 -0.4955 0.9809 S 0 0 0 0 0 0 -5.9751 -1.2556 0.4531 C 0 0 0 0 0 0 -6.1186 -2.6745 0.3609 C 0 0 0 0 0 0 -4.9471 -3.3406 -0.0733 C 0 0 0 0 0 0 -3.8320 -2.6493 -0.3498 N 0 0 0 0 0 0 -3.8510 -1.3276 -0.2069 C 0 0 0 0 0 0 -4.8500 -0.5399 0.1767 N 0 0 0 0 0 0 -2.3133 -0.5333 -0.6164 S 0 0 0 0 0 0 -2.5754 1.1557 0.0282 C 0 0 0 0 0 0 -1.3594 2.0747 -0.0707 C 0 0 0 0 0 0 -1.4682 3.2394 0.3042 O 0 0 0 0 0 0 -0.2368 1.5336 -0.5762 N 0 0 0 0 0 0 1.0445 2.1065 -0.8027 C 0 0 0 0 0 0 1.9626 1.3425 -1.5554 C 0 0 0 0 0 0 3.2573 1.8308 -1.8178 C 0 0 0 0 0 0 3.6492 3.0890 -1.3246 C 0 0 0 0 0 0 2.7446 3.8558 -0.5668 C 0 0 0 0 0 0 1.4493 3.3690 -0.3035 C 0 0 0 0 0 0 -4.8700 -4.6641 -0.2382 N 0 0 0 0 0 0 -9.6756 -2.1764 1.5154 C 0 0 0 0 0 0 -10.1595 -3.4474 1.0740 O 0 0 0 0 0 0 -12.4763 -7.3397 0.6641 H 0 0 0 0 0 0 -11.6047 -8.1375 1.9737 H 0 0 0 0 0 0 -13.1260 -7.3132 2.2998 H 0 0 0 0 0 0 -11.2278 -5.8988 3.0700 H 0 0 0 0 0 0 -12.0923 -5.1129 1.7732 H 0 0 0 0 0 0 -10.3643 -5.8992 0.1324 H 0 0 0 0 0 0 -9.5089 -6.7065 1.4247 H 0 0 0 0 0 0 -8.1289 -4.8619 -0.2523 H 0 0 0 0 0 0 -7.3061 -5.1927 1.2553 H 0 0 0 0 0 0 -2.8691 1.0961 1.0766 H 0 0 0 0 0 0 -3.4009 1.6217 -0.5106 H 0 0 0 0 0 0 -0.3527 0.5718 -0.8629 H 0 0 0 0 0 0 1.6809 0.3741 -1.9427 H 0 0 0 0 0 0 3.9503 1.2390 -2.3980 H 0 0 0 0 0 0 4.6421 3.4653 -1.5251 H 0 0 0 0 0 0 3.0424 4.8207 -0.1831 H 0 0 0 0 0 0 0.7890 3.9836 0.2889 H 0 0 0 0 0 0 -5.7104 -5.2187 -0.2567 H 0 0 0 0 0 0 -4.0543 -5.0450 -0.6928 H 0 0 0 0 0 0 -9.7509 -2.0978 2.6007 H 0 0 0 0 0 0 -10.2898 -1.3863 1.0829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02221069 > 4_S_29_6_3_5 > -56.9479 > 0.000102015 > 1 > 4_S_29_6_3_5 > 4_S_29_6_3_5 > ZINC02221069-2095 $$$$ ZINC02221070 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.6926 9.6422 -0.3142 C 0 0 0 0 0 0 10.0403 8.3154 -0.7216 C 0 0 0 0 0 0 8.6298 8.1447 -0.1355 C 0 0 0 0 0 0 7.9617 6.8276 -0.5605 C 0 0 2 0 0 0 7.9746 6.7536 -1.6499 H 0 0 0 0 0 0 6.5025 6.7206 -0.0581 C 0 0 0 0 0 0 6.0082 5.3047 -0.1184 C 0 0 0 0 0 0 6.8903 4.2724 -0.3259 C 0 0 0 0 0 0 6.1620 2.6937 -0.3640 S 0 0 0 0 0 0 4.5772 3.3921 -0.0777 C 0 0 0 0 0 0 4.6494 4.8145 0.0411 C 0 0 0 0 0 0 3.3989 5.4319 0.2856 C 0 0 0 0 0 0 2.2816 4.6967 0.3788 N 0 0 0 0 0 0 2.3741 3.3780 0.2362 C 0 0 0 0 0 0 3.4510 2.6321 0.0137 N 0 0 0 0 0 0 0.8227 2.5227 0.3931 S 0 0 0 0 0 0 1.2489 0.8509 -0.2074 C 0 0 0 0 0 0 0.0690 -0.1141 -0.3063 C 0 0 0 0 0 0 0.2809 -1.2702 -0.6631 O 0 0 0 0 0 0 -1.1397 0.3797 0.0160 N 0 0 0 0 0 0 -2.4176 -0.2431 0.0337 C 0 0 0 0 0 0 -3.4725 0.4787 0.6334 C 0 0 0 0 0 0 -4.7725 -0.0604 0.6848 C 0 0 0 0 0 0 -5.0322 -1.3277 0.1313 C 0 0 0 0 0 0 -3.9898 -2.0527 -0.4756 C 0 0 0 0 0 0 -2.6889 -1.5151 -0.5278 C 0 0 0 0 0 0 3.2456 6.7500 0.4407 N 0 0 0 0 0 0 8.3612 4.4614 -0.5345 C 0 0 0 0 0 0 8.7193 5.7453 -0.0174 O 0 0 0 0 0 0 10.7897 9.7179 0.7693 H 0 0 0 0 0 0 11.6915 9.7313 -0.7423 H 0 0 0 0 0 0 10.1070 10.4948 -0.6595 H 0 0 0 0 0 0 10.6730 7.4889 -0.3945 H 0 0 0 0 0 0 9.9957 8.2540 -1.8095 H 0 0 0 0 0 0 8.0074 8.9810 -0.4560 H 0 0 0 0 0 0 8.6772 8.1940 0.9532 H 0 0 0 0 0 0 6.4508 7.0699 0.9738 H 0 0 0 0 0 0 5.8658 7.3840 -0.6444 H 0 0 0 0 0 0 1.9957 0.4111 0.4543 H 0 0 0 0 0 0 1.7029 0.9315 -1.1954 H 0 0 0 0 0 0 -1.1080 1.3424 0.3208 H 0 0 0 0 0 0 -3.2934 1.4532 1.0640 H 0 0 0 0 0 0 -5.5712 0.4994 1.1494 H 0 0 0 0 0 0 -6.0291 -1.7429 0.1699 H 0 0 0 0 0 0 -4.1854 -3.0245 -0.9051 H 0 0 0 0 0 0 -1.9197 -2.0988 -1.0097 H 0 0 0 0 0 0 2.3540 7.0956 0.7610 H 0 0 0 0 0 0 4.0503 7.3355 0.5945 H 0 0 0 0 0 0 8.9289 3.6908 -0.0125 H 0 0 0 0 0 0 8.6109 4.3959 -1.5942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02221070 > 4_R_29_6_3_5 > -56.9479 > 7.35717e-05 > 1 > 4_R_29_6_3_5 > 4_R_29_6_3_5 > ZINC02221070-2096 $$$$ ZINC02223050 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -14.3447 -0.5734 1.1333 C 0 0 0 0 0 0 -13.5179 -0.1193 2.1950 O 0 0 0 0 0 0 -12.2141 0.2148 1.9028 C 0 0 0 0 0 0 -11.4016 0.6160 2.9804 C 0 0 0 0 0 0 -10.0552 0.9740 2.7777 C 0 0 0 0 0 0 -9.4933 0.9349 1.4843 C 0 0 0 0 0 0 -10.3069 0.5410 0.3985 C 0 0 0 0 0 0 -11.6524 0.1807 0.6034 C 0 0 0 0 0 0 -8.2048 1.3051 1.3220 N 0 0 0 0 0 0 -7.1895 0.9115 0.4647 C 0 0 0 0 0 0 -7.3508 -0.0116 -0.4292 N 0 0 0 0 0 0 -6.3330 -0.3212 -1.3296 C 0 0 0 0 0 0 -6.3885 -1.2471 -2.1326 O 0 0 0 0 0 0 -5.0820 0.5686 -1.3456 C 0 0 0 0 0 0 -4.7794 1.1002 0.0622 C 0 0 2 0 0 0 -4.3960 0.2914 0.6869 H 0 0 0 0 0 0 -6.0026 1.5857 0.6653 N 0 0 0 0 0 0 -3.7520 2.2262 0.0205 C 0 0 0 0 0 0 -4.1257 3.3652 0.3048 O 0 0 0 0 0 0 -2.4930 1.8769 -0.2914 N 0 0 0 0 0 0 -1.3360 2.6930 -0.4236 C 0 0 0 0 0 0 -1.2261 4.0010 0.1104 C 0 0 0 0 0 0 -0.0366 4.7377 -0.0524 C 0 0 0 0 0 0 1.0543 4.1772 -0.7409 C 0 0 0 0 0 0 0.9570 2.8755 -1.2652 C 0 0 0 0 0 0 -0.2310 2.1362 -1.1040 C 0 0 0 0 0 0 2.5095 5.0808 -0.9376 Cl 0 0 0 0 0 0 -14.4737 0.1967 0.3715 H 0 0 0 0 0 0 -13.9412 -1.4755 0.6713 H 0 0 0 0 0 0 -15.3320 -0.8175 1.5250 H 0 0 0 0 0 0 -11.8200 0.6443 3.9757 H 0 0 0 0 0 0 -9.4650 1.2692 3.6325 H 0 0 0 0 0 0 -9.9044 0.5031 -0.6041 H 0 0 0 0 0 0 -12.2291 -0.1203 -0.2572 H 0 0 0 0 0 0 -7.9289 1.8710 2.1044 H 0 0 0 0 0 0 -5.2639 1.3840 -2.0474 H 0 0 0 0 0 0 -4.2420 -0.0065 -1.7362 H 0 0 0 0 0 0 -5.8953 2.5529 0.9634 H 0 0 0 0 0 0 -2.3619 0.9044 -0.5214 H 0 0 0 0 0 0 -2.0346 4.4634 0.6557 H 0 0 0 0 0 0 0.0402 5.7353 0.3544 H 0 0 0 0 0 0 1.7967 2.4459 -1.7915 H 0 0 0 0 0 0 -0.2817 1.1390 -1.5163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02223050 > 15_S_17_18_14_16 > -67.0101 > 0.000112038 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC02223050-2097 $$$$ ZINC02223051 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 15.6396 -1.7840 -1.1864 C 0 0 0 0 0 0 15.0151 -0.6220 -0.6604 O 0 0 0 0 0 0 13.6512 -0.6497 -0.4708 C 0 0 0 0 0 0 13.0495 0.5298 0.0076 C 0 0 0 0 0 0 11.6608 0.5952 0.2296 C 0 0 0 0 0 0 10.8428 -0.5252 -0.0269 C 0 0 0 0 0 0 11.4435 -1.7139 -0.4989 C 0 0 0 0 0 0 12.8321 -1.7769 -0.7227 C 0 0 0 0 0 0 9.5177 -0.4310 0.2172 N 0 0 0 0 0 0 8.3853 -0.9911 -0.3552 C 0 0 0 0 0 0 8.4468 -1.8640 -1.3102 N 0 0 0 0 0 0 7.2880 -2.3432 -1.9187 C 0 0 0 0 0 0 7.2739 -3.2523 -2.7425 O 0 0 0 0 0 0 5.9521 -1.6771 -1.5594 C 0 0 0 0 0 0 5.9586 -1.2265 -0.0925 C 0 0 1 0 0 0 5.9038 -2.0998 0.5602 H 0 0 0 0 0 0 7.2007 -0.5394 0.1910 N 0 0 0 0 0 0 4.7835 -0.3051 0.2162 C 0 0 0 0 0 0 5.0236 0.8652 0.5182 O 0 0 0 0 0 0 3.5619 -0.8631 0.1999 N 0 0 0 0 0 0 2.2968 -0.2579 0.4317 C 0 0 0 0 0 0 2.0654 1.1371 0.3427 C 0 0 0 0 0 0 0.7770 1.6596 0.5691 C 0 0 0 0 0 0 -0.2914 0.7983 0.8777 C 0 0 0 0 0 0 -0.0722 -0.5891 0.9558 C 0 0 0 0 0 0 1.2149 -1.1148 0.7297 C 0 0 0 0 0 0 -1.8674 1.4402 1.1545 Cl 0 0 0 0 0 0 15.2446 -2.0383 -2.1710 H 0 0 0 0 0 0 16.7079 -1.5992 -1.2980 H 0 0 0 0 0 0 15.5211 -2.6375 -0.5174 H 0 0 0 0 0 0 13.6651 1.3956 0.2019 H 0 0 0 0 0 0 11.2388 1.5216 0.5901 H 0 0 0 0 0 0 10.8446 -2.5911 -0.7004 H 0 0 0 0 0 0 13.2404 -2.7054 -1.0902 H 0 0 0 0 0 0 9.3694 0.2816 0.9085 H 0 0 0 0 0 0 5.1408 -2.3799 -1.7508 H 0 0 0 0 0 0 5.8084 -0.8319 -2.2343 H 0 0 0 0 0 0 7.0225 0.3496 0.6513 H 0 0 0 0 0 0 3.5417 -1.8563 0.0291 H 0 0 0 0 0 0 2.8565 1.8286 0.0944 H 0 0 0 0 0 0 0.6071 2.7242 0.5027 H 0 0 0 0 0 0 -0.8949 -1.2490 1.1891 H 0 0 0 0 0 0 1.3588 -2.1835 0.7951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02223051 > 15_R_17_18_14_16 > -66.9008 > 4.00294e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC02223051-2098 $$$$ ZINC02224632 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9543 1.8621 3.3033 C 0 0 0 0 0 0 -2.8599 1.7407 2.4065 O 0 0 0 0 0 0 -2.7865 0.6365 1.5801 C 0 0 0 0 0 0 -3.6350 -0.4848 1.7480 C 0 0 0 0 0 0 -3.5075 -1.6090 0.9192 C 0 0 0 0 0 0 -2.5317 -1.6340 -0.0880 C 0 0 0 0 0 0 -1.6700 -0.5276 -0.2895 C 0 0 0 0 0 0 -1.7989 0.6169 0.5545 C 0 0 0 0 0 0 -0.9097 1.8242 0.3540 C 0 0 0 0 0 0 -1.3860 2.9592 0.3115 O 0 0 0 0 0 0 0.3916 1.5079 0.2191 N 0 0 0 0 0 0 1.5193 2.2624 0.1297 C 0 0 0 0 0 0 1.7548 3.8855 0.4055 S 0 0 0 0 0 0 2.5758 1.4903 -0.2158 N 0 0 0 0 0 0 2.5235 0.1869 -0.7692 N 0 0 0 0 0 0 2.7012 -0.9008 -0.0098 C 0 0 0 0 0 0 2.9378 -0.8300 1.1933 O 0 0 0 0 0 0 2.5418 -2.1926 -0.7362 C 0 0 2 0 0 0 2.3778 -2.1358 -1.8108 H 0 0 0 0 0 0 1.8126 -3.3008 -0.0018 C 0 0 0 0 0 0 3.3038 -3.3945 -0.2175 C 0 0 1 0 0 0 3.9468 -3.2688 0.6531 H 0 0 0 0 0 0 3.8906 -4.3853 -1.1733 C 0 0 0 0 0 0 3.4969 -5.7397 -1.1343 C 0 0 0 0 0 0 4.0489 -6.6697 -2.0366 C 0 0 0 0 0 0 5.0028 -6.2512 -2.9836 C 0 0 0 0 0 0 5.4051 -4.9028 -3.0246 C 0 0 0 0 0 0 4.8514 -3.9746 -2.1215 C 0 0 0 0 0 0 -0.6968 -0.5359 -1.2739 O 0 0 0 0 0 0 -0.7832 -1.5109 -2.3058 C 0 0 0 0 0 0 -3.9088 2.8355 3.7916 H 0 0 0 0 0 0 -4.9098 1.8009 2.7806 H 0 0 0 0 0 0 -3.9160 1.1013 4.0837 H 0 0 0 0 0 0 -4.3902 -0.5140 2.5185 H 0 0 0 0 0 0 -4.1583 -2.4594 1.0626 H 0 0 0 0 0 0 -2.4659 -2.5257 -0.6922 H 0 0 0 0 0 0 0.5390 0.5144 0.1649 H 0 0 0 0 0 0 3.5150 1.8661 -0.2103 H 0 0 0 0 0 0 2.3025 0.1946 -1.7545 H 0 0 0 0 0 0 1.4624 -3.0944 1.0086 H 0 0 0 0 0 0 1.1609 -3.9382 -0.5952 H 0 0 0 0 0 0 2.7693 -6.0710 -0.4073 H 0 0 0 0 0 0 3.7430 -7.7053 -1.9995 H 0 0 0 0 0 0 5.4289 -6.9647 -3.6741 H 0 0 0 0 0 0 6.1420 -4.5815 -3.7466 H 0 0 0 0 0 0 5.1717 -2.9434 -2.1560 H 0 0 0 0 0 0 -1.7665 -1.5104 -2.7789 H 0 0 0 0 0 0 -0.0480 -1.2833 -3.0775 H 0 0 0 0 0 0 -0.5625 -2.5104 -1.9297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02224632 > 18_R_16_21_20_19 > 21_R_23_18_20_22 > 10.4182 > 0.00011547 > 1 > 18_R_16_21_20_19 > 21_R_23_18_20_22 > 18_R_16_21_20_19 > 21_R_23_18_20_22 > ZINC02224632-2099 $$$$ ZINC02224991 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.5712 1.1899 -1.5389 C 0 0 0 0 0 0 -3.1621 2.5458 -1.4385 O 0 0 0 0 0 0 -1.9225 2.8174 -0.9023 C 0 0 0 0 0 0 -1.5317 4.1685 -0.8813 C 0 0 0 0 0 0 -0.2906 4.5583 -0.3288 C 0 0 0 0 0 0 0.5791 3.5675 0.1707 C 0 0 0 0 0 0 0.2172 2.2077 0.1549 C 0 0 0 0 0 0 -1.0429 1.8375 -0.3785 C 0 0 0 0 0 0 1.1320 1.3198 0.6776 O 0 0 0 0 0 0 0.8382 -0.0680 0.6149 C 0 0 0 0 0 0 0.1210 6.0016 -0.2876 C 0 0 0 0 0 0 1.3084 6.3059 -0.3846 O 0 0 0 0 0 0 -0.9063 6.8362 -0.0420 N 0 0 0 0 0 0 -0.9890 8.1916 0.0376 C 0 0 0 0 0 0 0.1568 9.3602 -0.2578 S 0 0 0 0 0 0 -2.2368 8.5789 0.3977 N 0 0 0 0 0 0 -3.2660 7.7790 0.9678 N 0 0 0 0 0 0 -4.0779 7.0250 0.2133 C 0 0 0 0 0 0 -3.8987 6.8853 -0.9938 O 0 0 0 0 0 0 -5.1561 6.3216 0.9638 C 0 0 2 0 0 0 -5.2640 6.5675 2.0188 H 0 0 0 0 0 0 -5.4220 4.8791 0.5780 C 0 0 0 0 0 0 -6.4169 5.9526 0.2085 C 0 0 1 0 0 0 -6.4940 6.2241 -0.8439 H 0 0 0 0 0 0 -7.7524 6.0427 0.8777 C 0 0 0 0 0 0 -8.5580 4.8944 1.0302 C 0 0 0 0 0 0 -9.8141 4.9823 1.6614 C 0 0 0 0 0 0 -10.2753 6.2224 2.1421 C 0 0 0 0 0 0 -9.4800 7.3737 1.9882 C 0 0 0 0 0 0 -8.2241 7.2831 1.3571 C 0 0 0 0 0 0 -4.5532 1.1452 -2.0099 H 0 0 0 0 0 0 -2.8834 0.6101 -2.1560 H 0 0 0 0 0 0 -3.6563 0.7255 -0.5557 H 0 0 0 0 0 0 -2.2015 4.9012 -1.3095 H 0 0 0 0 0 0 1.5401 3.8537 0.5765 H 0 0 0 0 0 0 -1.3330 0.8003 -0.3886 H 0 0 0 0 0 0 1.6732 -0.6308 1.0322 H 0 0 0 0 0 0 -0.0492 -0.3140 1.1994 H 0 0 0 0 0 0 0.6989 -0.4005 -0.4146 H 0 0 0 0 0 0 -1.7880 6.3617 0.0497 H 0 0 0 0 0 0 -2.4776 9.5615 0.3985 H 0 0 0 0 0 0 -3.3543 7.9177 1.9646 H 0 0 0 0 0 0 -4.8271 4.4484 -0.2265 H 0 0 0 0 0 0 -5.6707 4.1933 1.3850 H 0 0 0 0 0 0 -8.2140 3.9392 0.6601 H 0 0 0 0 0 0 -10.4250 4.0983 1.7740 H 0 0 0 0 0 0 -11.2399 6.2910 2.6242 H 0 0 0 0 0 0 -9.8355 8.3272 2.3513 H 0 0 0 0 0 0 -7.6239 8.1733 1.2375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02224991 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > -17.3956 > 7.40856e-05 > 1 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > 20_R_18_23_22_21 > 23_R_25_20_22_24 > ZINC02224991-2100 $$$$ ZINC02225435 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.4031 -3.4047 -1.8098 C 0 0 0 0 0 0 -5.0585 -4.4676 -0.7505 C 0 0 0 0 0 0 -4.0933 -5.5097 -1.3446 C 0 0 0 0 0 0 -6.3616 -5.1906 -0.3530 C 0 0 0 0 0 0 -4.4158 -3.8026 0.4483 C 0 0 0 0 0 0 -4.8593 -3.7909 1.7510 C 0 0 0 0 0 0 -3.8006 -2.8981 2.8096 S 0 0 0 0 0 0 -2.7728 -2.5651 1.4196 C 0 0 0 0 0 0 -3.2187 -3.0946 0.2810 N 0 0 0 0 0 0 -1.5743 -1.8269 1.3876 N 0 0 0 0 0 0 -0.9492 -1.2062 2.3988 C 0 0 0 0 0 0 -1.3535 -1.1919 3.5586 O 0 0 0 0 0 0 0.3521 -0.4807 2.0642 C 0 0 0 0 0 0 0.7202 -0.3560 0.2809 S 0 0 0 0 0 0 2.1433 0.7074 0.2878 C 0 0 0 0 0 0 2.3963 1.2892 -0.8890 N 0 0 0 0 0 0 3.5060 2.0757 -0.7956 C 0 0 0 0 0 0 4.2709 2.2388 0.3907 C 0 0 0 0 0 0 5.3440 3.1424 0.0609 C 0 0 0 0 0 0 6.4323 3.7076 0.7652 C 0 0 0 0 0 0 7.3307 4.5859 0.1283 C 0 0 0 0 0 0 7.1549 4.9149 -1.2289 C 0 0 0 0 0 0 6.0802 4.3662 -1.9528 C 0 0 0 0 0 0 5.1812 3.4877 -1.3165 C 0 0 0 0 0 0 4.0602 2.8302 -1.8195 N 0 0 0 0 0 0 3.7020 2.8837 -2.7608 H 0 0 0 0 0 0 3.9107 1.5943 1.5095 N 0 0 0 0 0 0 2.8197 0.8099 1.4447 N 0 0 0 0 0 0 -4.5090 -2.8856 -2.1571 H 0 0 0 0 0 0 -5.8823 -3.8481 -2.6828 H 0 0 0 0 0 0 -6.0793 -2.6506 -1.4059 H 0 0 0 0 0 0 -3.8286 -6.2675 -0.6064 H 0 0 0 0 0 0 -4.5311 -6.0196 -2.2028 H 0 0 0 0 0 0 -3.1650 -5.0456 -1.6798 H 0 0 0 0 0 0 -7.0918 -4.4965 0.0647 H 0 0 0 0 0 0 -6.8277 -5.6709 -1.2138 H 0 0 0 0 0 0 -6.1765 -5.9674 0.3898 H 0 0 0 0 0 0 -5.7449 -4.2521 2.1585 H 0 0 0 0 0 0 -1.1350 -1.7482 0.4833 H 0 0 0 0 0 0 1.1708 -0.9957 2.5677 H 0 0 0 0 0 0 0.2984 0.5236 2.4864 H 0 0 0 0 0 0 6.5721 3.4585 1.8073 H 0 0 0 0 0 0 8.1562 5.0076 0.6837 H 0 0 0 0 0 0 7.8459 5.5891 -1.7146 H 0 0 0 0 0 0 5.9507 4.6226 -2.9944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC02225435 > -36.8833 > 0.000137239 > 1 > ZINC02225435-2101 $$$$ ZINC02227541 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.0183 1.1894 0.1620 C 0 0 0 0 0 0 -5.2790 0.5732 0.2813 C 0 0 0 0 0 0 -6.3482 1.2665 0.8757 C 0 0 0 0 0 0 -6.1565 2.5764 1.3511 C 0 0 0 0 0 0 -4.8959 3.1945 1.2339 C 0 0 0 0 0 0 -3.8146 2.5041 0.6428 C 0 0 0 0 0 0 -2.6249 3.1320 0.5276 N 0 0 0 0 0 0 -1.3073 2.7092 0.6018 C 0 0 0 0 0 0 -0.9856 1.4773 0.8370 N 0 0 0 0 0 0 0.3478 1.0713 0.8200 C 0 0 0 0 0 0 0.7231 -0.0538 1.1338 O 0 0 0 0 0 0 1.4072 2.0770 0.3472 C 0 0 0 0 0 0 1.0064 3.5063 0.7373 C 0 0 2 0 0 0 1.1263 3.6421 1.8137 H 0 0 0 0 0 0 -0.3885 3.7209 0.4147 N 0 0 0 0 0 0 1.8567 4.5390 0.0059 C 0 0 0 0 0 0 1.3115 5.2439 -0.8449 O 0 0 0 0 0 0 3.1367 4.6490 0.3968 N 0 0 0 0 0 0 4.1576 5.5017 -0.1069 C 0 0 0 0 0 0 5.2915 5.7014 0.7092 C 0 0 0 0 0 0 6.3547 6.5127 0.2699 C 0 0 0 0 0 0 6.3048 7.1260 -0.9947 C 0 0 0 0 0 0 5.1659 6.9409 -1.8199 C 0 0 0 0 0 0 4.1091 6.1203 -1.3805 C 0 0 0 0 0 0 5.0752 7.5395 -3.0561 O 0 0 0 0 0 0 5.9932 8.6073 -3.2618 C 0 0 0 0 0 0 7.3930 8.1756 -2.7979 C 0 0 0 0 0 0 7.3674 7.8995 -1.4017 O 0 0 0 0 0 0 -7.5611 0.6771 0.9886 F 0 0 0 0 0 0 -3.2078 0.6381 -0.2941 H 0 0 0 0 0 0 -5.4255 -0.4336 -0.0804 H 0 0 0 0 0 0 -6.9814 3.1023 1.8080 H 0 0 0 0 0 0 -4.7743 4.1985 1.6128 H 0 0 0 0 0 0 -2.7707 4.1257 0.5531 H 0 0 0 0 0 0 2.3715 1.8092 0.7802 H 0 0 0 0 0 0 1.5044 1.9729 -0.7346 H 0 0 0 0 0 0 -0.4896 4.5300 -0.1952 H 0 0 0 0 0 0 3.4051 4.0663 1.1741 H 0 0 0 0 0 0 5.3599 5.2379 1.6826 H 0 0 0 0 0 0 7.2197 6.6598 0.8997 H 0 0 0 0 0 0 3.2702 5.9825 -2.0454 H 0 0 0 0 0 0 5.6600 9.4928 -2.7187 H 0 0 0 0 0 0 6.0055 8.8632 -4.3214 H 0 0 0 0 0 0 8.1177 8.9673 -2.9882 H 0 0 0 0 0 0 7.7274 7.2925 -3.3444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02227541 > 13_S_15_16_12_14 > -59.5602 > 7.01637e-05 > 1 > 13_S_15_16_12_14 > 13_S_15_16_12_14 > ZINC02227541-2102 $$$$ ZINC02228600 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.5006 -0.0034 4.2186 C 0 0 0 0 0 0 -9.2192 0.0011 3.6119 O 0 0 0 0 0 0 -8.8410 1.2843 3.1443 C 0 0 0 0 0 0 -7.4516 1.1759 2.5068 C 0 0 0 0 0 0 -6.9432 2.5227 1.9731 C 0 0 0 0 0 0 -5.6230 2.3840 1.3735 N 0 0 0 0 0 0 -4.9078 3.4028 0.8799 C 0 0 0 0 0 0 -5.3331 4.5564 0.9051 O 0 0 0 0 0 0 -3.5980 3.0403 0.2822 C 0 0 0 0 0 0 -3.0344 3.6218 -0.8931 C 0 0 0 0 0 0 -1.7701 3.0532 -1.1868 C 0 0 0 0 0 0 -0.9824 3.3874 -2.2498 N 0 0 0 0 0 0 -1.5159 4.3483 -3.0424 C 0 0 0 0 0 0 -0.7919 4.7840 -4.1719 C 0 0 0 0 0 0 -1.3011 5.7780 -5.0273 C 0 0 0 0 0 0 -2.5545 6.3530 -4.7587 C 0 0 0 0 0 0 -3.2901 5.9298 -3.6367 C 0 0 0 0 0 0 -2.7951 4.9347 -2.7684 C 0 0 0 0 0 0 -3.5461 4.5624 -1.7002 N 0 0 0 0 0 0 -1.5441 2.1109 -0.1860 N 0 0 0 0 0 0 -2.6412 2.1356 0.6888 C 0 0 0 0 0 0 -2.7133 1.3345 1.8350 N 0 0 0 0 0 0 -0.3956 1.2906 -0.0856 C 0 0 0 0 0 0 -0.5303 -0.1127 -0.0023 C 0 0 0 0 0 0 0.6139 -0.9289 0.0963 C 0 0 0 0 0 0 1.8956 -0.3444 0.1091 C 0 0 0 0 0 0 2.0339 1.0544 0.0215 C 0 0 0 0 0 0 0.8911 1.8708 -0.0757 C 0 0 0 0 0 0 3.6045 1.7664 0.0352 Cl 0 0 0 0 0 0 -10.7411 -1.0105 4.5593 H 0 0 0 0 0 0 -10.5309 0.6599 5.0841 H 0 0 0 0 0 0 -11.2733 0.3056 3.5133 H 0 0 0 0 0 0 -8.8220 1.9952 3.9722 H 0 0 0 0 0 0 -9.5646 1.6465 2.4119 H 0 0 0 0 0 0 -7.4898 0.4472 1.6960 H 0 0 0 0 0 0 -6.7522 0.7835 3.2461 H 0 0 0 0 0 0 -6.8967 3.2552 2.7812 H 0 0 0 0 0 0 -7.6333 2.9194 1.2260 H 0 0 0 0 0 0 -5.2109 1.4656 1.2975 H 0 0 0 0 0 0 0.1722 4.3450 -4.3822 H 0 0 0 0 0 0 -0.7292 6.0974 -5.8866 H 0 0 0 0 0 0 -2.9536 7.1178 -5.4093 H 0 0 0 0 0 0 -4.2530 6.3746 -3.4319 H 0 0 0 0 0 0 -1.9231 0.7732 2.1269 H 0 0 0 0 0 0 -3.3688 1.5092 2.5857 H 0 0 0 0 0 0 -1.5133 -0.5623 -0.0192 H 0 0 0 0 0 0 0.5091 -2.0025 0.1577 H 0 0 0 0 0 0 2.7756 -0.9671 0.1823 H 0 0 0 0 0 0 1.0034 2.9429 -0.1487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02228600 > 75.572 > 7.84516e-05 > 1 > ZINC02228600-2103 $$$$ ZINC02228623 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.8435 5.3146 -4.5523 C 0 0 0 0 0 0 6.1710 4.5615 -3.4127 C 0 0 0 0 0 0 6.7388 4.5143 -2.1847 C 0 0 0 0 0 0 6.1677 3.8159 -1.0358 C 0 0 0 0 0 0 5.1045 3.1955 -1.0420 O 0 0 0 0 0 0 6.9595 3.9441 0.0417 N 0 0 0 0 0 0 6.8140 3.4494 1.3670 C 0 0 0 0 0 0 5.7887 2.5672 1.7885 C 0 0 0 0 0 0 5.7214 2.1217 3.1318 C 0 0 0 0 0 0 6.7005 2.5701 4.0432 C 0 0 0 0 0 0 7.7237 3.4409 3.6276 C 0 0 0 0 0 0 7.7912 3.8874 2.2868 C 0 0 0 0 0 0 8.7678 4.7390 1.8063 O 0 0 0 0 0 0 9.7578 5.2050 2.7131 C 0 0 0 0 0 0 6.6623 2.0544 5.6914 Cl 0 0 0 0 0 0 4.7501 1.2660 3.6104 O 0 0 0 0 0 0 3.7364 0.8236 2.7189 C 0 0 0 0 0 0 4.9677 3.9446 -3.7357 N 0 0 0 0 0 0 4.3536 4.0591 -4.9786 N 0 0 0 0 0 0 3.1734 3.4785 -5.2235 C 0 0 0 0 0 0 2.5526 2.8458 -4.3698 O 0 0 0 0 0 0 2.6007 3.7136 -6.5903 C 0 0 0 0 0 0 3.4366 3.8275 -7.7271 C 0 0 0 0 0 0 2.8751 4.0355 -9.0025 C 0 0 0 0 0 0 1.4780 4.1206 -9.1520 C 0 0 0 0 0 0 0.6406 3.9889 -8.0293 C 0 0 0 0 0 0 1.1998 3.7819 -6.7536 C 0 0 0 0 0 0 -0.7109 4.0612 -8.1864 O 0 0 0 0 0 0 6.2653 6.1998 -4.8198 H 0 0 0 0 0 0 7.8443 5.6464 -4.2736 H 0 0 0 0 0 0 6.9506 4.6815 -5.4339 H 0 0 0 0 0 0 7.6781 5.0314 -2.0527 H 0 0 0 0 0 0 7.7890 4.5049 -0.0798 H 0 0 0 0 0 0 5.0524 2.2250 1.0824 H 0 0 0 0 0 0 8.4465 3.7496 4.3659 H 0 0 0 0 0 0 10.3428 4.3809 3.1238 H 0 0 0 0 0 0 10.4463 5.8659 2.1866 H 0 0 0 0 0 0 9.3141 5.7762 3.5299 H 0 0 0 0 0 0 3.1597 1.6602 2.3217 H 0 0 0 0 0 0 4.1548 0.2473 1.8925 H 0 0 0 0 0 0 3.0452 0.1737 3.2553 H 0 0 0 0 0 0 4.4495 3.4246 -3.0231 H 0 0 0 0 0 0 4.8308 4.6285 -5.6590 H 0 0 0 0 0 0 4.5100 3.7442 -7.6352 H 0 0 0 0 0 0 3.5133 4.1229 -9.8697 H 0 0 0 0 0 0 1.0462 4.2775 -10.1299 H 0 0 0 0 0 0 0.5626 3.6746 -5.8869 H 0 0 0 0 0 0 -1.1903 3.9182 -7.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02228623 > 3.69079 > 5.93432e-05 > 1 > ZINC02228623-2104 $$$$ ZINC02229173 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -8.1455 6.9544 -0.3758 C 0 0 0 0 0 0 -6.9845 6.2806 -1.0962 C 0 0 0 0 0 0 -6.7146 6.6252 -2.2417 O 0 0 0 0 0 0 -6.3303 5.3408 -0.3946 N 0 0 0 0 0 0 -5.2257 4.5404 -0.7845 C 0 0 0 0 0 0 -4.6627 4.5716 -1.9989 N 0 0 0 0 0 0 -3.6032 3.6814 -2.1043 N 0 0 0 0 0 0 -3.3966 3.0016 -0.9714 C 0 0 0 0 0 0 -4.4982 3.4033 0.3392 S 0 0 0 0 0 0 -2.1383 1.7913 -0.7351 S 0 0 0 0 0 0 -1.4820 1.7110 -2.4408 C 0 0 0 0 0 0 -0.3509 0.7019 -2.6429 C 0 0 0 0 0 0 -0.0250 0.3931 -3.7861 O 0 0 0 0 0 0 0.2171 0.2114 -1.5285 N 0 0 0 0 0 0 1.2580 -0.7455 -1.3753 C 0 0 0 0 0 0 2.2177 -0.9951 -2.3951 C 0 0 0 0 0 0 3.2559 -1.9299 -2.2042 C 0 0 0 0 0 0 3.3324 -2.6085 -0.9786 C 0 0 0 0 0 0 2.3975 -2.3542 0.0244 C 0 0 0 0 0 0 1.3435 -1.4283 -0.1310 C 0 0 0 0 0 0 0.4698 -1.2799 0.9773 C 0 0 0 0 0 0 0.6558 -2.0203 2.1685 C 0 0 0 0 0 0 1.7230 -2.9346 2.2862 C 0 0 0 0 0 0 2.5923 -3.0916 1.1943 C 0 0 0 0 0 0 3.8085 -3.9641 0.9786 C 0 0 0 0 0 0 4.2936 -3.6477 -0.4474 C 0 0 0 0 0 0 -7.7979 7.4660 0.5216 H 0 0 0 0 0 0 -8.6142 7.6945 -1.0257 H 0 0 0 0 0 0 -8.9037 6.2225 -0.0974 H 0 0 0 0 0 0 -6.6662 5.1808 0.5397 H 0 0 0 0 0 0 -1.1143 2.6945 -2.7353 H 0 0 0 0 0 0 -2.2925 1.4555 -3.1246 H 0 0 0 0 0 0 -0.2252 0.5198 -0.6762 H 0 0 0 0 0 0 2.1805 -0.4690 -3.3370 H 0 0 0 0 0 0 3.9780 -2.1146 -2.9858 H 0 0 0 0 0 0 -0.3636 -0.5966 0.9258 H 0 0 0 0 0 0 -0.0270 -1.8868 2.9949 H 0 0 0 0 0 0 1.8673 -3.5026 3.1937 H 0 0 0 0 0 0 4.5717 -3.7295 1.7211 H 0 0 0 0 0 0 3.5367 -5.0147 1.0837 H 0 0 0 0 0 0 5.3088 -3.2499 -0.4455 H 0 0 0 0 0 0 4.2718 -4.5336 -1.0827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02229173 > 4.3391 > 5.73018e-05 > 1 > ZINC02229173-2105 $$$$ ZINC02229926 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.8429 0.5598 -1.2429 C 0 0 0 0 0 0 -5.6685 1.4870 -0.9467 C 0 0 0 0 0 0 -4.4766 0.9880 -0.5804 C 0 0 0 0 0 0 -3.3748 1.8759 -0.3148 C 0 0 0 0 0 0 -3.5284 3.2140 -0.4438 C 0 0 0 0 0 0 -4.7987 3.7732 -0.9442 C 0 0 0 0 0 0 -4.9028 4.9688 -1.2340 O 0 0 0 0 0 0 -5.8443 2.8943 -1.0940 N 0 0 0 0 0 0 -7.1867 3.4288 -1.4292 C 0 0 0 0 0 0 -8.2460 3.2685 -0.3376 C 0 0 0 0 0 0 -9.4813 2.6714 -0.6728 C 0 0 0 0 0 0 -10.4834 2.5043 0.2993 C 0 0 0 0 0 0 -10.2586 2.9411 1.6160 C 0 0 0 0 0 0 -9.0375 3.5519 1.9564 C 0 0 0 0 0 0 -8.0224 3.7310 0.9834 C 0 0 0 0 0 0 -6.8176 4.3382 1.2593 O 0 0 0 0 0 0 -6.6897 5.0688 2.4691 C 0 0 0 0 0 0 -2.3859 4.1778 -0.1289 C 0 0 2 0 0 0 -2.2473 4.8162 -1.0032 H 0 0 0 0 0 0 -1.0823 3.4202 0.0527 C 0 0 0 0 0 0 -1.0421 2.0730 0.1425 C 0 0 0 0 0 0 -2.1781 1.3075 0.0563 O 0 0 0 0 0 0 0.0904 1.3028 0.3255 N 0 0 0 0 0 0 0.1043 4.2138 0.1056 C 0 0 0 0 0 0 1.0897 4.8224 0.1332 N 0 0 0 0 0 0 -2.6788 5.0592 1.0821 C 0 0 0 0 0 0 -2.7595 4.4922 2.3739 C 0 0 0 0 0 0 -3.0122 5.3094 3.4929 C 0 0 0 0 0 0 -3.1936 6.6950 3.3273 C 0 0 0 0 0 0 -3.1238 7.2637 2.0421 C 0 0 0 0 0 0 -2.8670 6.4490 0.9218 C 0 0 0 0 0 0 -3.4456 7.4773 4.4026 F 0 0 0 0 0 0 -7.3714 0.8224 -2.1578 H 0 0 0 0 0 0 -6.4972 -0.4664 -1.3722 H 0 0 0 0 0 0 -7.5471 0.5584 -0.4104 H 0 0 0 0 0 0 -4.3350 -0.0785 -0.4754 H 0 0 0 0 0 0 -7.1716 4.4952 -1.6561 H 0 0 0 0 0 0 -7.5253 2.9821 -2.3624 H 0 0 0 0 0 0 -9.6645 2.3295 -1.6810 H 0 0 0 0 0 0 -11.4230 2.0404 0.0353 H 0 0 0 0 0 0 -11.0249 2.8120 2.3664 H 0 0 0 0 0 0 -8.9021 3.8758 2.9767 H 0 0 0 0 0 0 -7.4968 5.7924 2.5918 H 0 0 0 0 0 0 -6.6615 4.4041 3.3331 H 0 0 0 0 0 0 -5.7544 5.6257 2.4482 H 0 0 0 0 0 0 0.0313 0.2959 0.3942 H 0 0 0 0 0 0 1.0191 1.6934 0.4250 H 0 0 0 0 0 0 -2.6258 3.4286 2.5125 H 0 0 0 0 0 0 -3.0706 4.8772 4.4807 H 0 0 0 0 0 0 -3.2704 8.3263 1.9181 H 0 0 0 0 0 0 -2.8244 6.8966 -0.0611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02229926 > 18_S_5_20_26_19 > 55.2648 > 0.000114374 > 1 > 18_S_5_20_26_19 > 18_S_5_20_26_19 > ZINC02229926-2106 $$$$ ZINC02229928 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.2993 2.4427 1.7788 C 0 0 0 0 0 0 4.2381 1.4282 1.3640 C 0 0 0 0 0 0 2.9676 1.8092 1.1549 C 0 0 0 0 0 0 1.9887 0.8454 0.7240 C 0 0 0 0 0 0 2.3549 -0.4296 0.4568 C 0 0 0 0 0 0 3.7409 -0.8749 0.7003 C 0 0 0 0 0 0 4.0835 -2.0440 0.5017 O 0 0 0 0 0 0 4.6191 0.0674 1.1788 N 0 0 0 0 0 0 5.9869 -0.3604 1.5603 C 0 0 0 0 0 0 6.3273 -0.2561 3.0496 C 0 0 0 0 0 0 7.5733 0.3035 3.4095 C 0 0 0 0 0 0 7.9421 0.4274 4.7603 C 0 0 0 0 0 0 7.0666 -0.0158 5.7653 C 0 0 0 0 0 0 5.8283 -0.5870 5.4187 C 0 0 0 0 0 0 5.4444 -0.7197 4.0597 C 0 0 0 0 0 0 4.2492 -1.2859 3.6700 O 0 0 0 0 0 0 3.3847 -1.8130 4.6649 C 0 0 0 0 0 0 1.3399 -1.4600 -0.0362 C 0 0 1 0 0 0 1.3916 -2.3126 0.6432 H 0 0 0 0 0 0 -0.0733 -0.9156 0.0720 C 0 0 0 0 0 0 -0.3231 0.3789 0.3658 C 0 0 0 0 0 0 0.6881 1.2766 0.6006 O 0 0 0 0 0 0 -1.5707 0.9638 0.4692 N 0 0 0 0 0 0 -1.1275 -1.8572 -0.1342 C 0 0 0 0 0 0 -2.0081 -2.5971 -0.2723 N 0 0 0 0 0 0 1.6315 -1.9430 -1.4538 C 0 0 0 0 0 0 1.5757 -1.0404 -2.5394 C 0 0 0 0 0 0 1.8449 -1.4878 -3.8476 C 0 0 0 0 0 0 2.1726 -2.8367 -4.0784 C 0 0 0 0 0 0 2.2314 -3.7392 -3.0004 C 0 0 0 0 0 0 1.9616 -3.2948 -1.6912 C 0 0 0 0 0 0 2.4329 -3.2642 -5.3359 F 0 0 0 0 0 0 4.9630 3.4572 1.5625 H 0 0 0 0 0 0 5.4837 2.3856 2.8521 H 0 0 0 0 0 0 6.2417 2.3128 1.2492 H 0 0 0 0 0 0 2.6738 2.8408 1.2884 H 0 0 0 0 0 0 6.1994 -1.3952 1.2907 H 0 0 0 0 0 0 6.7045 0.2020 0.9652 H 0 0 0 0 0 0 8.2553 0.6483 2.6459 H 0 0 0 0 0 0 8.8959 0.8613 5.0245 H 0 0 0 0 0 0 7.3462 0.0771 6.8046 H 0 0 0 0 0 0 5.1899 -0.9198 6.2221 H 0 0 0 0 0 0 3.8700 -2.6049 5.2371 H 0 0 0 0 0 0 3.0364 -1.0336 5.3437 H 0 0 0 0 0 0 2.5080 -2.2454 4.1829 H 0 0 0 0 0 0 -2.4356 0.4622 0.3102 H 0 0 0 0 0 0 -1.6699 1.9474 0.6812 H 0 0 0 0 0 0 1.3272 -0.0018 -2.3735 H 0 0 0 0 0 0 1.8023 -0.7996 -4.6785 H 0 0 0 0 0 0 2.4878 -4.7724 -3.1813 H 0 0 0 0 0 0 2.0217 -3.9959 -0.8709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02229928 > 18_R_5_20_26_19 > 56.5358 > 5.01972e-05 > 1 > 18_R_5_20_26_19 > 18_R_5_20_26_19 > ZINC02229928-2107 $$$$ ZINC02230644 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.4019 4.0921 0.5364 C 0 0 0 0 0 0 -9.9588 3.6225 0.6541 C 0 0 0 0 0 0 -9.6408 2.8832 1.5812 O 0 0 0 0 0 0 -9.1206 4.0562 -0.3039 N 0 0 0 0 0 0 -7.7309 3.8006 -0.4675 C 0 0 0 0 0 0 -7.1660 4.0783 -1.7300 C 0 0 0 0 0 0 -5.7948 3.8636 -1.9651 C 0 0 0 0 0 0 -4.9454 3.3793 -0.9493 C 0 0 0 0 0 0 -5.5251 3.1121 0.3240 C 0 0 0 0 0 0 -6.8951 3.3182 0.5680 C 0 0 0 0 0 0 -4.2854 2.5171 1.4241 S 0 0 0 0 0 0 -3.1022 2.7234 0.1175 C 0 0 0 0 0 0 -3.5820 3.1207 -1.0657 N 0 0 0 0 0 0 -1.7282 2.3736 0.1536 N 0 0 0 0 0 0 -0.8133 2.4807 1.1575 C 0 0 0 0 0 0 -1.0519 3.3113 2.5950 S 0 0 0 0 0 0 0.3058 1.8195 0.7469 N 0 0 0 0 0 0 1.5433 1.6958 1.2753 C 0 0 0 0 0 0 1.9649 2.2501 2.2905 O 0 0 0 0 0 0 2.4387 0.7668 0.4861 C 0 0 0 0 0 0 2.5541 0.9036 -0.9290 C 0 0 0 0 0 0 3.4279 0.0436 -1.6385 C 0 0 0 0 0 0 4.1782 -0.9304 -0.9630 C 0 0 0 0 0 0 4.0623 -1.0689 0.4281 C 0 0 0 0 0 0 3.1953 -0.2282 1.1677 C 0 0 0 0 0 0 3.0268 -0.3703 2.5307 O 0 0 0 0 0 0 3.9639 -1.1480 3.2615 C 0 0 0 0 0 0 1.7945 1.8637 -1.5722 O 0 0 0 0 0 0 2.1301 2.2168 -2.9083 C 0 0 0 0 0 0 -11.8486 3.7304 -0.3894 H 0 0 0 0 0 0 -11.9929 3.7107 1.3698 H 0 0 0 0 0 0 -11.4542 5.1806 0.5548 H 0 0 0 0 0 0 -9.5527 4.6102 -1.0261 H 0 0 0 0 0 0 -7.7812 4.4528 -2.5357 H 0 0 0 0 0 0 -5.3725 4.0725 -2.9351 H 0 0 0 0 0 0 -7.2752 3.1031 1.5562 H 0 0 0 0 0 0 -1.3837 2.0769 -0.7432 H 0 0 0 0 0 0 0.2525 1.3371 -0.1329 H 0 0 0 0 0 0 3.5416 0.1052 -2.7101 H 0 0 0 0 0 0 4.8409 -1.5810 -1.5152 H 0 0 0 0 0 0 4.6449 -1.8417 0.9059 H 0 0 0 0 0 0 3.8687 -2.2089 3.0281 H 0 0 0 0 0 0 4.9885 -0.8240 3.0732 H 0 0 0 0 0 0 3.7724 -1.0283 4.3278 H 0 0 0 0 0 0 1.5456 3.0871 -3.2071 H 0 0 0 0 0 0 3.1844 2.4822 -3.0018 H 0 0 0 0 0 0 1.8959 1.4106 -3.6045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02230644 > 19.1787 > 6.10272e-05 > 1 > ZINC02230644-2108 $$$$ ZINC02232149 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 16.6772 -2.3970 -0.4714 C 0 0 0 0 0 0 15.6912 -3.4129 -0.5801 O 0 0 0 0 0 0 14.3667 -3.0450 -0.4926 C 0 0 0 0 0 0 13.4101 -4.0674 -0.6485 C 0 0 0 0 0 0 12.0326 -3.7867 -0.5739 C 0 0 0 0 0 0 11.5902 -2.4657 -0.3453 C 0 0 0 0 0 0 12.5425 -1.4370 -0.1790 C 0 0 0 0 0 0 13.9197 -1.7215 -0.2545 C 0 0 0 0 0 0 10.1968 -2.1704 -0.2457 N 0 0 0 0 0 0 9.6621 -1.7319 0.9766 C 0 0 0 0 0 0 8.3523 -1.4560 0.8728 C 0 0 0 0 0 0 7.7231 -1.7228 -0.7429 S 0 0 0 0 0 0 9.3112 -2.2195 -1.2908 C 0 0 0 0 0 0 9.5889 -2.6444 -2.8814 S 0 0 0 0 0 0 7.4282 -0.9965 1.9159 C 0 0 0 0 0 0 7.7405 -0.8198 3.0931 O 0 0 0 0 0 0 6.1766 -0.7731 1.4947 N 0 0 0 0 0 0 5.0937 -0.3152 2.3493 C 0 0 0 0 0 0 3.7630 -0.3631 1.6226 C 0 0 0 0 0 0 3.3381 -1.5658 0.9965 C 0 0 0 0 0 0 2.1044 -1.6264 0.3089 C 0 0 0 0 0 0 1.3201 -0.4632 0.2692 C 0 0 0 0 0 0 1.7272 0.7055 0.8784 C 0 0 0 0 0 0 2.9469 0.7927 1.5679 C 0 0 0 0 0 0 0.7891 1.6673 0.6895 O 0 0 0 0 0 0 -0.2332 1.0641 -0.0619 C 0 0 0 0 0 0 0.1134 -0.2724 -0.3209 O 0 0 0 0 0 0 10.4294 -1.6398 2.1304 N 0 0 0 0 0 0 16.5640 -1.6460 -1.2544 H 0 0 0 0 0 0 16.6427 -1.9112 0.5046 H 0 0 0 0 0 0 17.6658 -2.8422 -0.5827 H 0 0 0 0 0 0 13.7401 -5.0798 -0.8295 H 0 0 0 0 0 0 11.3199 -4.5895 -0.6959 H 0 0 0 0 0 0 12.2154 -0.4239 0.0074 H 0 0 0 0 0 0 14.6134 -0.9053 -0.1254 H 0 0 0 0 0 0 5.9618 -0.9147 0.5208 H 0 0 0 0 0 0 5.3090 0.6987 2.6912 H 0 0 0 0 0 0 5.0301 -0.9435 3.2400 H 0 0 0 0 0 0 3.9566 -2.4505 1.0489 H 0 0 0 0 0 0 1.7701 -2.5353 -0.1690 H 0 0 0 0 0 0 3.2436 1.7198 2.0359 H 0 0 0 0 0 0 -0.3593 1.5987 -1.0042 H 0 0 0 0 0 0 -1.1679 1.0973 0.4992 H 0 0 0 0 0 0 10.0040 -1.3850 3.0176 H 0 0 0 0 0 0 11.3896 -1.9588 2.1695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02232149 > 62.6553 > 0.000110165 > 1 > ZINC02232149-2109 $$$$ ZINC02235157 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.5710 3.9202 5.7304 C 0 0 0 0 0 0 -7.3101 3.1018 5.5438 C 0 0 0 0 0 0 -7.1979 1.8314 6.1399 C 0 0 0 0 0 0 -6.0264 1.0743 5.9572 C 0 0 0 0 0 0 -4.9627 1.5731 5.1784 C 0 0 0 0 0 0 -5.0661 2.8581 4.5765 C 0 0 0 0 0 0 -6.2481 3.6085 4.7679 C 0 0 0 0 0 0 -3.9580 3.4740 3.7382 C 0 0 0 0 0 0 -3.5467 0.4616 4.9887 S 0 0 0 0 0 0 -3.2625 -0.1937 6.2727 O 0 0 0 0 0 0 -2.4641 1.0602 4.1951 O 0 0 0 0 0 0 -4.1417 -0.7861 3.9814 N 0 0 0 0 0 0 -5.0726 -0.6162 3.0367 C 0 0 0 0 0 0 -4.7476 -0.0083 1.7983 C 0 0 0 0 0 0 -5.6685 0.1287 0.8215 N 0 0 0 0 0 0 -6.9230 -0.3116 1.0830 C 0 0 0 0 0 0 -7.9282 -0.1807 0.1033 C 0 0 0 0 0 0 -9.2428 -0.6224 0.3471 C 0 0 0 0 0 0 -9.5656 -1.2047 1.5858 C 0 0 0 0 0 0 -8.5718 -1.3432 2.5736 C 0 0 0 0 0 0 -7.2515 -0.9064 2.3436 C 0 0 0 0 0 0 -6.3169 -1.0580 3.3119 N 0 0 0 0 0 0 -3.5130 0.4742 1.5725 N 0 0 0 0 0 0 -3.0802 1.2200 0.4037 C 0 0 0 0 0 0 -1.8203 1.9690 0.6823 C 0 0 0 0 0 0 -0.6978 1.5261 1.3361 C 0 0 0 0 0 0 0.3188 2.5198 1.4428 C 0 0 0 0 0 0 -0.0405 3.7089 0.8651 C 0 0 0 0 0 0 -1.6406 3.6308 0.1810 S 0 0 0 0 0 0 -8.3425 4.9861 5.7549 H 0 0 0 0 0 0 -9.2639 3.7357 4.9091 H 0 0 0 0 0 0 -9.0700 3.6630 6.6652 H 0 0 0 0 0 0 -8.0063 1.4291 6.7334 H 0 0 0 0 0 0 -5.9380 0.0924 6.4001 H 0 0 0 0 0 0 -6.3441 4.5852 4.3150 H 0 0 0 0 0 0 -3.7763 2.8865 2.8399 H 0 0 0 0 0 0 -4.2126 4.4839 3.4169 H 0 0 0 0 0 0 -3.0311 3.5406 4.3084 H 0 0 0 0 0 0 -3.3278 -1.1892 3.5491 H 0 0 0 0 0 0 -7.6768 0.2679 -0.8460 H 0 0 0 0 0 0 -10.0017 -0.5140 -0.4163 H 0 0 0 0 0 0 -10.5738 -1.5465 1.7791 H 0 0 0 0 0 0 -8.8152 -1.7915 3.5252 H 0 0 0 0 0 0 -2.9401 0.6300 2.4002 H 0 0 0 0 0 0 -3.8638 1.9159 0.0991 H 0 0 0 0 0 0 -2.9293 0.5307 -0.4280 H 0 0 0 0 0 0 -0.5764 0.5333 1.7443 H 0 0 0 0 0 0 1.2616 2.3279 1.9349 H 0 0 0 0 0 0 0.5308 4.6237 0.8006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02235157 > -11.8275 > 5.64403e-05 > 1 > ZINC02235157-2110 $$$$ ZINC02235357 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.6000 4.7376 -1.0088 C 0 0 0 0 0 0 9.3807 3.8857 0.1058 O 0 0 0 0 0 0 8.2559 3.0905 0.1053 C 0 0 0 0 0 0 8.0756 2.2413 1.2149 C 0 0 0 0 0 0 6.9554 1.3924 1.3017 C 0 0 0 0 0 0 5.9929 1.3845 0.2725 C 0 0 0 0 0 0 6.1650 2.2298 -0.8433 C 0 0 0 0 0 0 7.2871 3.0772 -0.9288 C 0 0 0 0 0 0 4.7791 0.4791 0.3643 C 0 0 0 0 0 0 3.5476 1.2425 0.2534 N 0 0 0 0 0 0 2.3357 0.6980 0.1057 C 0 0 0 0 0 0 2.1717 -0.5196 0.0491 O 0 0 0 0 0 0 1.2353 1.6567 0.0167 C 0 0 0 0 0 0 1.3755 2.9945 0.0933 C 0 0 0 0 0 0 0.1704 3.9100 0.0015 C 0 0 0 0 0 0 -1.1862 3.2118 -0.1823 C 0 0 0 0 0 0 -2.1905 3.9150 -0.2789 O 0 0 0 0 0 0 -1.2128 1.8512 -0.2368 N 0 0 0 0 0 0 -0.0193 1.0974 -0.1507 N 0 0 0 0 0 0 -2.4037 1.0887 -0.4143 C 0 0 0 0 0 0 -3.5503 1.3234 0.3806 C 0 0 0 0 0 0 -4.7068 0.5366 0.2137 C 0 0 0 0 0 0 -4.7252 -0.4963 -0.7419 C 0 0 0 0 0 0 -3.5859 -0.7437 -1.5305 C 0 0 0 0 0 0 -2.4283 0.0422 -1.3655 C 0 0 0 0 0 0 -6.1403 -1.4603 -0.9447 Cl 0 0 0 0 0 0 8.7960 5.4668 -1.1175 H 0 0 0 0 0 0 10.5279 5.2903 -0.8618 H 0 0 0 0 0 0 9.6993 4.1671 -1.9332 H 0 0 0 0 0 0 8.8092 2.2429 2.0080 H 0 0 0 0 0 0 6.8417 0.7513 2.1640 H 0 0 0 0 0 0 5.4388 2.2257 -1.6435 H 0 0 0 0 0 0 7.3831 3.7065 -1.8002 H 0 0 0 0 0 0 4.7789 -0.0708 1.3071 H 0 0 0 0 0 0 4.8333 -0.2627 -0.4351 H 0 0 0 0 0 0 3.6253 2.2442 0.3037 H 0 0 0 0 0 0 2.3295 3.4810 0.2267 H 0 0 0 0 0 0 0.1209 4.5148 0.9068 H 0 0 0 0 0 0 0.3151 4.5962 -0.8326 H 0 0 0 0 0 0 -0.0840 0.0864 -0.1208 H 0 0 0 0 0 0 -3.5493 2.1121 1.1193 H 0 0 0 0 0 0 -5.5811 0.7261 0.8188 H 0 0 0 0 0 0 -3.6029 -1.5363 -2.2639 H 0 0 0 0 0 0 -1.5653 -0.1538 -1.9851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02235357 > 1.27615 > 9.06416e-05 > 1 > ZINC02235357-2111 $$$$ ZINC02237515 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -14.5992 0.9709 2.0608 C 0 0 0 0 0 0 -13.6602 -0.2364 2.1548 C 0 0 0 0 0 0 -12.2121 0.1524 1.9303 C 0 0 0 0 0 0 -11.4047 0.5436 3.0170 C 0 0 0 0 0 0 -10.0593 0.9036 2.8073 C 0 0 0 0 0 0 -9.5038 0.8748 1.5093 C 0 0 0 0 0 0 -10.3209 0.4894 0.4222 C 0 0 0 0 0 0 -11.6654 0.1285 0.6318 C 0 0 0 0 0 0 -8.2172 1.2501 1.3438 N 0 0 0 0 0 0 -7.2016 0.8602 0.4854 C 0 0 0 0 0 0 -7.3565 -0.0696 -0.4029 N 0 0 0 0 0 0 -6.3383 -0.3742 -1.3045 C 0 0 0 0 0 0 -6.3841 -1.3073 -2.0999 O 0 0 0 0 0 0 -5.0984 0.5307 -1.3316 C 0 0 0 0 0 0 -4.7950 1.0713 0.0724 C 0 0 2 0 0 0 -4.4011 0.2689 0.6989 H 0 0 0 0 0 0 -6.0206 1.5469 0.6786 N 0 0 0 0 0 0 -3.7787 2.2069 0.0217 C 0 0 0 0 0 0 -4.1614 3.3433 0.3043 O 0 0 0 0 0 0 -2.5181 1.8684 -0.2960 N 0 0 0 0 0 0 -1.3694 2.6945 -0.4366 C 0 0 0 0 0 0 -1.2692 4.0059 0.0913 C 0 0 0 0 0 0 -0.0870 4.7526 -0.0800 C 0 0 0 0 0 0 1.0056 4.1991 -0.7707 C 0 0 0 0 0 0 0.9182 2.8948 -1.2889 C 0 0 0 0 0 0 -0.2622 2.1450 -1.1197 C 0 0 0 0 0 0 2.1403 4.9176 -0.9327 F 0 0 0 0 0 0 -14.3470 1.7243 2.8075 H 0 0 0 0 0 0 -14.5368 1.4403 1.0786 H 0 0 0 0 0 0 -15.6351 0.6730 2.2231 H 0 0 0 0 0 0 -13.9481 -0.9900 1.4204 H 0 0 0 0 0 0 -13.7587 -0.7108 3.1321 H 0 0 0 0 0 0 -11.8154 0.5671 4.0158 H 0 0 0 0 0 0 -9.4631 1.1935 3.6597 H 0 0 0 0 0 0 -9.9220 0.4600 -0.5822 H 0 0 0 0 0 0 -12.2718 -0.1684 -0.2114 H 0 0 0 0 0 0 -7.9445 1.8186 2.1250 H 0 0 0 0 0 0 -5.2943 1.3410 -2.0355 H 0 0 0 0 0 0 -4.2537 -0.0356 -1.7247 H 0 0 0 0 0 0 -5.9232 2.5169 0.9707 H 0 0 0 0 0 0 -2.3796 0.8964 -0.5236 H 0 0 0 0 0 0 -2.0793 4.4635 0.6381 H 0 0 0 0 0 0 -0.0145 5.7526 0.3210 H 0 0 0 0 0 0 1.7611 2.4735 -1.8165 H 0 0 0 0 0 0 -0.3052 1.1457 -1.5277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02237515 > 15_S_17_18_14_16 > -68.4711 > 5.22295e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC02237515-2112 $$$$ ZINC02237517 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 15.9191 -1.2336 0.5326 C 0 0 0 0 0 0 15.1653 -0.7451 -0.7088 C 0 0 0 0 0 0 13.6689 -0.6782 -0.4741 C 0 0 0 0 0 0 13.0811 0.4975 0.0336 C 0 0 0 0 0 0 11.6909 0.5584 0.2504 C 0 0 0 0 0 0 10.8702 -0.5536 -0.0399 C 0 0 0 0 0 0 11.4672 -1.7330 -0.5410 C 0 0 0 0 0 0 12.8567 -1.7939 -0.7585 C 0 0 0 0 0 0 9.5449 -0.4621 0.2038 N 0 0 0 0 0 0 8.4112 -0.9937 -0.3923 C 0 0 0 0 0 0 8.4690 -1.8269 -1.3825 N 0 0 0 0 0 0 7.3082 -2.2751 -2.0107 C 0 0 0 0 0 0 7.2894 -3.1485 -2.8723 O 0 0 0 0 0 0 5.9753 -1.6189 -1.6235 C 0 0 0 0 0 0 5.9839 -1.2308 -0.1390 C 0 0 1 0 0 0 5.9278 -2.1308 0.4761 H 0 0 0 0 0 0 7.2282 -0.5597 0.1715 N 0 0 0 0 0 0 4.8110 -0.3209 0.2098 C 0 0 0 0 0 0 5.0535 0.8346 0.5627 O 0 0 0 0 0 0 3.5882 -0.8751 0.1695 N 0 0 0 0 0 0 2.3243 -0.2782 0.4278 C 0 0 0 0 0 0 2.0958 1.1200 0.4011 C 0 0 0 0 0 0 0.8083 1.6342 0.6504 C 0 0 0 0 0 0 -0.2614 0.7622 0.9200 C 0 0 0 0 0 0 -0.0454 -0.6273 0.9362 C 0 0 0 0 0 0 1.2405 -1.1455 0.6872 C 0 0 0 0 0 0 -1.4972 1.2581 1.1591 F 0 0 0 0 0 0 16.9921 -1.2770 0.3455 H 0 0 0 0 0 0 15.7541 -0.5679 1.3802 H 0 0 0 0 0 0 15.5903 -2.2319 0.8231 H 0 0 0 0 0 0 15.3677 -1.4073 -1.5518 H 0 0 0 0 0 0 15.5286 0.2406 -1.0023 H 0 0 0 0 0 0 13.6957 1.3574 0.2569 H 0 0 0 0 0 0 11.2677 1.4749 0.6343 H 0 0 0 0 0 0 10.8651 -2.6019 -0.7679 H 0 0 0 0 0 0 13.2925 -2.7030 -1.1465 H 0 0 0 0 0 0 9.4007 0.2242 0.9216 H 0 0 0 0 0 0 5.1610 -2.3096 -1.8443 H 0 0 0 0 0 0 5.8353 -0.7455 -2.2621 H 0 0 0 0 0 0 7.0547 0.3077 0.6727 H 0 0 0 0 0 0 3.5663 -1.8598 -0.0448 H 0 0 0 0 0 0 2.8882 1.8204 0.1841 H 0 0 0 0 0 0 0.6373 2.7003 0.6323 H 0 0 0 0 0 0 -0.8715 -1.2925 1.1400 H 0 0 0 0 0 0 1.3820 -2.2163 0.7049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02237517 > 15_R_17_18_14_16 > -68.3592 > 6.13647e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC02237517-2113 $$$$ ZINC02241001 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.2614 6.5829 0.0501 C 0 0 0 0 0 0 -3.5096 5.5876 -1.0760 C 0 0 0 0 0 0 -4.1071 5.9583 -2.2219 C 0 0 0 0 0 0 -4.3645 4.9731 -3.2451 C 0 0 0 0 0 0 -4.1355 3.6612 -3.0016 C 0 0 0 0 0 0 -3.6638 3.2331 -1.6723 C 0 0 0 0 0 0 -3.6764 2.0539 -1.3122 O 0 0 0 0 0 0 -3.1828 4.2218 -0.8552 N 0 0 0 0 0 0 -2.2028 3.8520 0.1927 C 0 0 0 0 0 0 -1.0181 3.0501 -0.3399 C 0 0 0 0 0 0 -0.7833 1.7332 0.0974 C 0 0 0 0 0 0 0.2692 0.9836 -0.4581 C 0 0 0 0 0 0 1.1046 1.5410 -1.4583 C 0 0 0 0 0 0 0.8850 2.8707 -1.8857 C 0 0 0 0 0 0 -0.1768 3.6178 -1.3183 C 0 0 0 0 0 0 1.7248 3.3625 -2.8641 O 0 0 0 0 0 0 1.4914 4.6702 -3.3629 C 0 0 0 0 0 0 2.1382 0.8526 -2.0595 O 0 0 0 0 0 0 2.2752 -0.5321 -1.7810 C 0 0 0 0 0 0 -4.3285 2.5977 -4.0833 C 0 0 1 0 0 0 -5.1373 1.9600 -3.7241 H 0 0 0 0 0 0 -4.8334 3.2215 -5.3730 C 0 0 0 0 0 0 -5.0546 4.5493 -5.4923 C 0 0 0 0 0 0 -4.8181 5.4251 -4.4619 O 0 0 0 0 0 0 -5.5198 5.1951 -6.6219 N 0 0 0 0 0 0 -5.0861 2.3258 -6.4582 C 0 0 0 0 0 0 -5.3119 1.6470 -7.3696 N 0 0 0 0 0 0 -3.0969 1.7207 -4.3130 C 0 0 0 0 0 0 -1.8323 2.3161 -4.5241 C 0 0 0 0 0 0 -0.6877 1.5137 -4.6946 C 0 0 0 0 0 0 -0.8001 0.1112 -4.6649 C 0 0 0 0 0 0 -2.0598 -0.4880 -4.4722 C 0 0 0 0 0 0 -3.2050 0.3115 -4.2969 C 0 0 0 0 0 0 -4.4094 -0.2808 -4.1172 F 0 0 0 0 0 0 -2.2335 6.9467 0.0233 H 0 0 0 0 0 0 -3.9205 7.4463 -0.0494 H 0 0 0 0 0 0 -3.4621 6.1486 1.0302 H 0 0 0 0 0 0 -4.3967 6.9868 -2.3867 H 0 0 0 0 0 0 -2.7232 3.2750 0.9587 H 0 0 0 0 0 0 -1.7696 4.7062 0.7073 H 0 0 0 0 0 0 -1.4287 1.2785 0.8352 H 0 0 0 0 0 0 0.4059 -0.0271 -0.1078 H 0 0 0 0 0 0 -0.3784 4.6287 -1.6355 H 0 0 0 0 0 0 0.5003 4.7548 -3.8109 H 0 0 0 0 0 0 1.6022 5.4212 -2.5797 H 0 0 0 0 0 0 2.2233 4.8935 -4.1389 H 0 0 0 0 0 0 2.5305 -0.7042 -0.7348 H 0 0 0 0 0 0 1.3652 -1.0807 -2.0285 H 0 0 0 0 0 0 3.0822 -0.9417 -2.3882 H 0 0 0 0 0 0 -5.7502 4.7122 -7.4817 H 0 0 0 0 0 0 -5.6648 6.1954 -6.6316 H 0 0 0 0 0 0 -1.7303 3.3912 -4.5386 H 0 0 0 0 0 0 0.2818 1.9726 -4.8319 H 0 0 0 0 0 0 0.0802 -0.5027 -4.7871 H 0 0 0 0 0 0 -2.1533 -1.5634 -4.4530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02241001 > 20_R_28_5_22_21 > 61.338 > 6.86329e-05 > 1 > 20_R_28_5_22_21 > 20_R_28_5_22_21 > ZINC02241001-2114 $$$$ ZINC02241524 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.0387 1.4559 -3.4368 C 0 0 0 0 0 0 -1.2366 1.1031 -2.3187 O 0 0 0 0 0 0 -1.4334 1.9499 -1.2066 C 0 0 0 0 0 0 -0.5041 1.4269 -0.1051 C 0 0 0 0 0 0 -0.5785 2.2472 1.1946 C 0 0 0 0 0 0 -0.1133 2.2191 3.6199 C 0 0 0 0 0 0 0.7674 1.6846 4.6817 N 0 0 0 0 0 0 2.0359 1.2676 4.4634 C 0 0 0 0 0 0 1.7161 1.7788 2.0295 C 0 0 0 0 0 0 2.7887 0.8403 5.5101 N 0 0 0 0 0 0 4.0977 0.3883 5.5047 C 0 0 0 0 0 0 4.7536 0.3288 4.3522 N 0 0 0 0 0 0 6.0301 -0.1197 4.4111 C 0 0 0 0 0 0 6.7917 -0.2198 3.2316 C 0 0 0 0 0 0 8.1200 -0.6927 3.2728 C 0 0 0 0 0 0 8.6933 -1.0728 4.4990 C 0 0 0 0 0 0 7.9426 -0.9763 5.6835 C 0 0 0 0 0 0 6.6140 -0.4929 5.6403 C 0 0 0 0 0 0 5.8130 -0.3728 6.7937 C 0 0 0 0 0 0 4.5409 0.0651 6.6950 N 0 0 0 0 0 0 6.2606 -0.6822 8.1636 C 0 0 0 0 0 0 5.6240 -1.6943 8.9160 C 0 0 0 0 0 0 6.0483 -1.9943 10.2256 C 0 0 0 0 0 0 7.1151 -1.2785 10.7998 C 0 0 0 0 0 0 7.7539 -0.2631 10.0645 C 0 0 0 0 0 0 7.3259 0.0330 8.7554 C 0 0 0 0 0 0 10.3107 -1.6569 4.5508 Cl 0 0 0 0 0 0 -1.8148 2.4657 -3.7837 H 0 0 0 0 0 0 -1.8432 0.7692 -4.2608 H 0 0 0 0 0 0 -3.1016 1.3964 -3.1980 H 0 0 0 0 0 0 -2.4764 1.9195 -0.8857 H 0 0 0 0 0 0 -1.1886 2.9813 -1.4672 H 0 0 0 0 0 0 -0.7631 0.3847 0.0900 H 0 0 0 0 0 0 0.5100 1.4241 -0.5062 H 0 0 0 0 0 0 -0.2896 3.2835 1.0052 H 0 0 0 0 0 0 -1.6222 2.2751 1.5159 H 0 0 0 0 0 0 -0.0221 3.3074 3.6056 H 0 0 0 0 0 0 -1.1534 1.9848 3.8560 H 0 0 0 0 0 0 0.3904 1.7075 5.6261 H 0 0 0 0 0 0 2.0053 1.2075 1.1459 H 0 0 0 0 0 0 1.9866 2.8210 1.8474 H 0 0 0 0 0 0 2.4594 0.8225 6.4671 H 0 0 0 0 0 0 6.3770 0.0600 2.2773 H 0 0 0 0 0 0 8.7072 -0.7712 2.3679 H 0 0 0 0 0 0 8.4041 -1.2847 6.6118 H 0 0 0 0 0 0 4.8060 -2.2510 8.4833 H 0 0 0 0 0 0 5.5598 -2.7752 10.7919 H 0 0 0 0 0 0 7.4447 -1.5090 11.8039 H 0 0 0 0 0 0 8.5738 0.2862 10.5068 H 0 0 0 0 0 0 7.8246 0.8151 8.2011 H 0 0 0 0 0 0 0.2537 1.6655 2.2867 N 0 3 2 0 0 0 0.0143 0.6805 2.2887 H 0 0 0 0 0 0 2.4801 1.2866 3.1884 N 0 3 0 0 0 0 3.4514 0.9810 3.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 53 2 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 51 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC02241524 > 51_R_9_6_5_52 > 10.0059 > 7.75279e-05 > 1 > 51_R_9_6_5_52 > 51_R_9_6_5_52 > ZINC02241524-2115 $$$$ ZINC02244620 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3210 5.0867 0.8150 C 0 0 0 0 0 0 -0.1148 3.6894 0.2530 C 0 0 0 0 0 0 -1.2458 2.8841 -0.0015 C 0 0 0 0 0 0 -1.0947 1.5764 -0.5002 C 0 0 0 0 0 0 0.1910 1.0627 -0.7491 C 0 0 0 0 0 0 1.3247 1.8593 -0.5029 C 0 0 0 0 0 0 1.1833 3.1714 0.0012 C 0 0 0 0 0 0 2.3439 3.9696 0.1888 N 0 0 0 0 0 0 3.3089 3.6776 1.1003 C 0 0 0 0 0 0 3.2663 2.6981 1.8425 O 0 0 0 0 0 0 4.5137 4.6253 1.2110 C 0 0 0 0 0 0 4.4869 5.8332 0.2932 C 0 0 0 0 0 0 3.4820 6.0127 -0.5872 C 0 0 0 0 0 0 2.4499 5.0938 -0.6574 N 0 0 0 0 0 0 3.3727 7.1429 -1.5081 C 0 0 0 0 0 0 2.4180 7.3025 -2.2664 O 0 0 0 0 0 0 4.3969 8.0039 -1.4704 N 0 0 0 0 0 0 4.4839 9.1948 -2.3060 C 0 0 0 0 0 0 5.7800 9.9699 -2.0304 C 0 0 0 0 0 0 5.8912 11.2149 -2.8892 C 0 0 0 0 0 0 6.5058 11.1485 -4.1578 C 0 0 0 0 0 0 6.6049 12.3048 -4.9565 C 0 0 0 0 0 0 6.0903 13.5300 -4.4914 C 0 0 0 0 0 0 5.4752 13.5989 -3.2269 C 0 0 0 0 0 0 5.3748 12.4440 -2.4265 C 0 0 0 0 0 0 6.2128 14.9447 -5.4700 Cl 0 0 0 0 0 0 -0.2148 5.8343 0.0290 H 0 0 0 0 0 0 -1.3139 5.1934 1.2522 H 0 0 0 0 0 0 0.4072 5.3013 1.5979 H 0 0 0 0 0 0 -2.2388 3.2641 0.1901 H 0 0 0 0 0 0 -1.9660 0.9656 -0.6880 H 0 0 0 0 0 0 0.3095 0.0583 -1.1285 H 0 0 0 0 0 0 2.3096 1.4604 -0.6985 H 0 0 0 0 0 0 5.4182 4.0515 1.0109 H 0 0 0 0 0 0 4.5768 4.9715 2.2424 H 0 0 0 0 0 0 5.3132 6.5195 0.3924 H 0 0 0 0 0 0 1.7137 5.2563 -1.3351 H 0 0 0 0 0 0 5.1499 7.8105 -0.8323 H 0 0 0 0 0 0 4.4368 8.9024 -3.3569 H 0 0 0 0 0 0 3.6173 9.8317 -2.1175 H 0 0 0 0 0 0 5.8305 10.2604 -0.9800 H 0 0 0 0 0 0 6.6471 9.3345 -2.2169 H 0 0 0 0 0 0 6.9017 10.2129 -4.5262 H 0 0 0 0 0 0 7.0748 12.2545 -5.9278 H 0 0 0 0 0 0 5.0798 14.5400 -2.8735 H 0 0 0 0 0 0 4.8981 12.5082 -1.4588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02244620 > 9.7418 > 9.66678e-05 > 1 > ZINC02244620-2116 $$$$ ZINC02244724 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.6523 0.8902 -3.0911 C 0 0 0 0 0 0 8.3538 0.2087 -3.5258 C 0 0 0 0 0 0 7.5327 0.0411 -2.3797 O 0 0 0 0 0 0 6.2910 -0.5332 -2.5421 C 0 0 0 0 0 0 5.7879 -1.0144 -3.7758 C 0 0 0 0 0 0 4.5028 -1.5851 -3.8449 C 0 0 0 0 0 0 3.7084 -1.6854 -2.6883 C 0 0 0 0 0 0 4.1991 -1.2163 -1.4493 C 0 0 0 0 0 0 5.4854 -0.6401 -1.3914 C 0 0 0 0 0 0 3.3601 -1.3043 -0.1763 C 0 0 1 0 0 0 3.9923 -1.2363 0.7107 H 0 0 0 0 0 0 2.2803 -0.2635 -0.1044 C 0 0 0 0 0 0 2.4857 1.1842 -0.0102 C 0 0 0 0 0 0 3.6015 1.7003 0.0417 O 0 0 0 0 0 0 1.2246 1.9676 0.0441 C 0 0 0 0 0 0 1.2563 3.3788 0.0775 C 0 0 0 0 0 0 0.0552 4.1104 0.1246 C 0 0 0 0 0 0 -1.1806 3.4363 0.1390 C 0 0 0 0 0 0 -1.2185 2.0286 0.1071 C 0 0 0 0 0 0 -0.0226 1.2855 0.0597 C 0 0 0 0 0 0 -0.1056 -0.0919 0.0360 O 0 0 0 0 0 0 1.0662 -0.7998 -0.0578 C 0 0 0 0 0 0 1.1895 -2.2373 -0.0710 C 0 0 0 0 0 0 0.2879 -3.0720 -0.0406 O 0 0 0 0 0 0 2.5157 -2.5062 -0.0973 N 0 0 0 0 0 0 3.1126 -3.8403 -0.0269 C 0 0 0 0 0 0 3.4022 -4.2488 1.4266 C 0 0 0 0 0 0 4.0202 -5.6477 1.5316 C 0 0 0 0 0 0 4.2861 -5.9268 2.8890 O 0 0 0 0 0 0 0.0965 5.8333 0.1641 Cl 0 0 0 0 0 0 9.4499 1.8640 -2.6448 H 0 0 0 0 0 0 10.1805 0.2869 -2.3525 H 0 0 0 0 0 0 10.3183 1.0415 -3.9405 H 0 0 0 0 0 0 8.5802 -0.7587 -3.9767 H 0 0 0 0 0 0 7.8477 0.8251 -4.2706 H 0 0 0 0 0 0 6.3671 -0.9551 -4.6842 H 0 0 0 0 0 0 4.1256 -1.9460 -4.7908 H 0 0 0 0 0 0 2.7238 -2.1240 -2.7648 H 0 0 0 0 0 0 5.8668 -0.2622 -0.4534 H 0 0 0 0 0 0 2.2013 3.9040 0.0657 H 0 0 0 0 0 0 -2.1002 4.0018 0.1756 H 0 0 0 0 0 0 -2.1691 1.5151 0.1203 H 0 0 0 0 0 0 2.4440 -4.5660 -0.4939 H 0 0 0 0 0 0 4.0349 -3.8583 -0.6086 H 0 0 0 0 0 0 4.0763 -3.5234 1.8843 H 0 0 0 0 0 0 2.4781 -4.2209 2.0067 H 0 0 0 0 0 0 3.3395 -6.4005 1.1307 H 0 0 0 0 0 0 4.9488 -5.7046 0.9615 H 0 0 0 0 0 0 4.6427 -6.8003 2.9626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02244724 > 10_S_25_12_8_11 > 12.87 > 6.47429e-05 > 1 > 10_S_25_12_8_11 > 10_S_25_12_8_11 > ZINC02244724-2117 $$$$ ZINC02244725 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.5930 -6.7261 -0.6311 C 0 0 0 0 0 0 -1.3775 -5.8088 -0.4869 C 0 0 0 0 0 0 -1.6034 -4.6428 -1.2650 O 0 0 0 0 0 0 -0.6192 -3.6792 -1.2997 C 0 0 0 0 0 0 0.5985 -3.7535 -0.5794 C 0 0 0 0 0 0 1.5471 -2.7179 -0.6782 C 0 0 0 0 0 0 1.2925 -1.5993 -1.4920 C 0 0 0 0 0 0 0.0796 -1.5075 -2.2089 C 0 0 0 0 0 0 -0.8623 -2.5527 -2.1099 C 0 0 0 0 0 0 -0.2196 -0.3055 -3.0984 C 0 0 2 0 0 0 -1.2411 -0.3466 -3.4801 H 0 0 0 0 0 0 0.7327 -0.1623 -4.2498 C 0 0 0 0 0 0 0.8976 -1.1131 -5.3519 C 0 0 0 0 0 0 0.2294 -2.1413 -5.4546 O 0 0 0 0 0 0 1.9238 -0.7069 -6.3463 C 0 0 0 0 0 0 2.2396 -1.5463 -7.4368 C 0 0 0 0 0 0 3.2164 -1.1529 -8.3700 C 0 0 0 0 0 0 3.8806 0.0790 -8.2182 C 0 0 0 0 0 0 3.5691 0.9212 -7.1331 C 0 0 0 0 0 0 2.5928 0.5382 -6.1924 C 0 0 0 0 0 0 2.3142 1.3965 -5.1482 O 0 0 0 0 0 0 1.3969 0.9868 -4.2134 C 0 0 0 0 0 0 0.9589 1.7436 -3.0655 C 0 0 0 0 0 0 1.3217 2.8661 -2.7210 O 0 0 0 0 0 0 0.0193 0.9912 -2.4456 N 0 0 0 0 0 0 -0.7891 1.4199 -1.3022 C 0 0 0 0 0 0 -0.0190 1.3380 0.0285 C 0 0 0 0 0 0 -0.8501 1.8318 1.2182 C 0 0 0 0 0 0 -0.0867 1.7023 2.3982 O 0 0 0 0 0 0 3.6005 -2.1799 -9.7003 Cl 0 0 0 0 0 0 -3.4992 -6.2296 -0.2838 H 0 0 0 0 0 0 -2.7447 -7.0099 -1.6727 H 0 0 0 0 0 0 -2.4654 -7.6388 -0.0492 H 0 0 0 0 0 0 -0.4824 -6.3293 -0.8311 H 0 0 0 0 0 0 -1.2394 -5.5452 0.5629 H 0 0 0 0 0 0 0.8297 -4.5941 0.0562 H 0 0 0 0 0 0 2.4727 -2.7818 -0.1247 H 0 0 0 0 0 0 2.0301 -0.8118 -1.5519 H 0 0 0 0 0 0 -1.7885 -2.5028 -2.6638 H 0 0 0 0 0 0 1.7349 -2.4947 -7.5597 H 0 0 0 0 0 0 4.6299 0.3771 -8.9370 H 0 0 0 0 0 0 4.0802 1.8666 -7.0211 H 0 0 0 0 0 0 -1.6887 0.8057 -1.2457 H 0 0 0 0 0 0 -1.1252 2.4442 -1.4727 H 0 0 0 0 0 0 0.2874 0.3088 0.2154 H 0 0 0 0 0 0 0.8974 1.9269 -0.0365 H 0 0 0 0 0 0 -1.1338 2.8766 1.0818 H 0 0 0 0 0 0 -1.7679 1.2499 1.3157 H 0 0 0 0 0 0 -0.5899 2.0263 3.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02244725 > 10_R_25_12_8_11 > 13.4754 > 6.11072e-05 > 1 > 10_R_25_12_8_11 > 10_R_25_12_8_11 > ZINC02244725-2118 $$$$ ZINC02245008 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.5521 6.5778 1.8758 C 0 0 0 0 0 0 1.1712 5.5564 2.8369 C 0 0 0 0 0 0 1.2543 4.1496 2.2264 C 0 0 0 0 0 0 1.8741 3.1246 3.1869 C 0 0 0 0 0 0 1.9497 1.7414 2.5698 C 0 0 0 0 0 0 3.0907 1.3522 1.8404 C 0 0 0 0 0 0 3.1623 0.0697 1.2635 C 0 0 0 0 0 0 2.0915 -0.8440 1.4159 C 0 0 0 0 0 0 0.9460 -0.4419 2.1358 C 0 0 0 0 0 0 0.8757 0.8407 2.7124 C 0 0 0 0 0 0 2.0782 -2.1466 0.8467 N 0 0 0 0 0 0 3.1037 -2.9063 0.4209 C 0 0 0 0 0 0 4.2856 -2.5719 0.4975 O 0 0 0 0 0 0 2.7009 -4.2030 -0.1268 C 0 0 0 0 0 0 1.4262 -4.6126 -0.2834 C 0 0 0 0 0 0 1.1123 -5.9807 -0.8567 C 0 0 0 0 0 0 2.3270 -6.8364 -1.2485 C 0 0 0 0 0 0 2.1197 -7.9456 -1.7374 O 0 0 0 0 0 0 3.5724 -6.3257 -1.0424 N 0 0 0 0 0 0 3.7455 -5.0319 -0.4990 N 0 0 0 0 0 0 4.7757 -7.0124 -1.3764 C 0 0 0 0 0 0 4.9923 -8.3513 -0.9738 C 0 0 0 0 0 0 6.2023 -9.0023 -1.2841 C 0 0 0 0 0 0 7.2094 -8.3194 -1.9911 C 0 0 0 0 0 0 7.0071 -6.9840 -2.3870 C 0 0 0 0 0 0 5.7974 -6.3311 -2.0782 C 0 0 0 0 0 0 8.6911 -9.1160 -2.3691 Cl 0 0 0 0 0 0 1.1382 6.6651 0.9603 H 0 0 0 0 0 0 -0.4635 6.2944 1.5976 H 0 0 0 0 0 0 0.5061 7.5660 2.3346 H 0 0 0 0 0 0 0.5825 5.5242 3.7547 H 0 0 0 0 0 0 2.1691 5.8917 3.1229 H 0 0 0 0 0 0 1.8426 4.1848 1.3083 H 0 0 0 0 0 0 0.2559 3.8172 1.9388 H 0 0 0 0 0 0 1.2926 3.0728 4.1084 H 0 0 0 0 0 0 2.8772 3.4404 3.4772 H 0 0 0 0 0 0 3.9166 2.0373 1.7152 H 0 0 0 0 0 0 4.0475 -0.1858 0.7008 H 0 0 0 0 0 0 0.1101 -1.1144 2.2599 H 0 0 0 0 0 0 -0.0068 1.1321 3.2634 H 0 0 0 0 0 0 1.1779 -2.5897 0.7985 H 0 0 0 0 0 0 0.5722 -4.0082 -0.0193 H 0 0 0 0 0 0 0.5237 -6.5393 -0.1293 H 0 0 0 0 0 0 0.4885 -5.8538 -1.7413 H 0 0 0 0 0 0 4.6865 -4.7034 -0.3126 H 0 0 0 0 0 0 4.2282 -8.8871 -0.4288 H 0 0 0 0 0 0 6.3581 -10.0269 -0.9801 H 0 0 0 0 0 0 7.7811 -6.4623 -2.9304 H 0 0 0 0 0 0 5.6536 -5.3091 -2.3976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02245008 > 17.8953 > 0.000103138 > 1 > ZINC02245008-2119 $$$$ ZINC02245249 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.1361 1.4696 0.5187 C 0 0 0 0 0 0 -1.2588 2.8658 0.4230 C 0 0 0 0 0 0 -0.1047 3.6607 0.2987 C 0 0 0 0 0 0 1.1825 3.0844 0.2675 C 0 0 0 0 0 0 1.3076 1.6590 0.3655 C 0 0 0 0 0 0 0.1398 0.8780 0.4897 C 0 0 0 0 0 0 2.5138 1.0359 0.3434 N 0 0 0 0 0 0 3.5982 1.8141 0.2142 C 0 0 0 0 0 0 4.9762 1.4450 0.1681 C 0 0 0 0 0 0 5.6271 2.6509 0.0258 C 0 0 0 0 0 0 4.7371 3.7300 0.0253 N 0 0 0 0 0 0 3.4480 3.2205 0.1251 C 0 0 0 0 0 0 2.2630 3.8944 0.1475 N 0 0 0 0 0 0 5.0790 5.1410 -0.0537 C 0 0 0 0 0 0 5.4347 5.5797 -1.4831 C 0 0 1 0 0 0 4.6657 5.2425 -2.1817 H 0 0 0 0 0 0 5.6455 7.0844 -1.6384 C 0 0 0 0 0 0 6.5709 7.1981 -2.8427 C 0 0 0 0 0 0 7.0736 5.7698 -3.0672 C 0 0 0 0 0 0 6.6956 5.0678 -1.8919 O 0 0 0 0 0 0 7.0036 2.8303 -0.1171 N 0 0 0 0 0 0 5.5039 0.0595 0.2428 C 0 0 0 0 0 0 4.9262 -0.8997 -0.2672 O 0 0 0 0 0 0 6.6495 -0.0818 0.9222 N 0 0 0 0 0 0 7.2839 -1.3379 1.3035 C 0 0 0 0 0 0 6.6007 -2.0322 2.4430 C 0 0 0 0 0 0 5.3322 -2.5556 2.4868 C 0 0 0 0 0 0 5.0077 -3.1432 3.7442 C 0 0 0 0 0 0 6.0348 -3.0633 4.6470 C 0 0 0 0 0 0 7.4226 -2.2605 3.9667 S 0 0 0 0 0 0 -2.0165 0.8505 0.6138 H 0 0 0 0 0 0 -2.2350 3.3284 0.4444 H 0 0 0 0 0 0 -0.2044 4.7334 0.2256 H 0 0 0 0 0 0 0.2316 -0.1958 0.5624 H 0 0 0 0 0 0 4.2312 5.7212 0.3114 H 0 0 0 0 0 0 5.9058 5.3378 0.6289 H 0 0 0 0 0 0 4.7075 7.6250 -1.7695 H 0 0 0 0 0 0 6.1449 7.4873 -0.7561 H 0 0 0 0 0 0 7.3942 7.8823 -2.6341 H 0 0 0 0 0 0 6.0456 7.5648 -3.7253 H 0 0 0 0 0 0 8.1511 5.7226 -3.2278 H 0 0 0 0 0 0 6.5809 5.3185 -3.9300 H 0 0 0 0 0 0 7.5757 2.0694 -0.4560 H 0 0 0 0 0 0 7.2554 3.7096 -0.5663 H 0 0 0 0 0 0 7.0364 0.7728 1.2965 H 0 0 0 0 0 0 7.3127 -2.0025 0.4382 H 0 0 0 0 0 0 8.3229 -1.1318 1.5608 H 0 0 0 0 0 0 4.6292 -2.5360 1.6656 H 0 0 0 0 0 0 4.0450 -3.5955 3.9351 H 0 0 0 0 0 0 6.0629 -3.4227 5.6655 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC02245249 > 15_R_20_14_17_16 > 63.222 > 4.81213e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02245249-2120 $$$$ ZINC02245252 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 5.6818 -2.5028 5.2597 C 0 0 0 0 0 0 5.2714 -3.0332 6.4942 C 0 0 0 0 0 0 3.9038 -3.2561 6.7377 C 0 0 0 0 0 0 2.9276 -2.9574 5.7640 C 0 0 0 0 0 0 3.3467 -2.4158 4.5039 C 0 0 0 0 0 0 4.7218 -2.1989 4.2774 C 0 0 0 0 0 0 2.4632 -2.1036 3.5213 N 0 0 0 0 0 0 1.1666 -2.3350 3.7737 C 0 0 0 0 0 0 0.0291 -2.0990 2.9455 C 0 0 0 0 0 0 -1.0296 -2.5058 3.7282 C 0 0 0 0 0 0 -0.6072 -2.9713 4.9784 N 0 0 0 0 0 0 0.7775 -2.8651 5.0289 C 0 0 0 0 0 0 1.6226 -3.1898 6.0485 N 0 0 0 0 0 0 -1.4458 -3.5052 6.0394 C 0 0 0 0 0 0 -2.1530 -2.4027 6.8433 C 0 0 2 0 0 0 -1.4367 -1.6310 7.1336 H 0 0 0 0 0 0 -2.8889 -2.9111 8.0814 C 0 0 0 0 0 0 -3.9739 -1.8675 8.3120 C 0 0 0 0 0 0 -3.9878 -1.0480 7.0191 C 0 0 0 0 0 0 -3.2107 -1.8074 6.1049 O 0 0 0 0 0 0 -2.3791 -2.4634 3.3748 N 0 0 0 0 0 0 0.0660 -1.5363 1.5730 C 0 0 0 0 0 0 0.9317 -1.8432 0.7541 O 0 0 0 0 0 0 -0.8946 -0.6472 1.2893 N 0 0 0 0 0 0 -0.9821 0.1786 0.0909 C 0 0 0 0 0 0 -0.0497 1.3526 0.1041 C 0 0 0 0 0 0 1.3194 1.3556 0.2082 C 0 0 0 0 0 0 1.8834 2.6646 0.1925 C 0 0 0 0 0 0 0.9370 3.6477 0.0746 C 0 0 0 0 0 0 -0.6691 2.9807 -0.0187 S 0 0 0 0 0 0 6.7299 -2.3290 5.0628 H 0 0 0 0 0 0 6.0022 -3.2700 7.2540 H 0 0 0 0 0 0 3.5935 -3.6644 7.6879 H 0 0 0 0 0 0 5.0401 -1.7925 3.3285 H 0 0 0 0 0 0 -2.1707 -4.1911 5.6008 H 0 0 0 0 0 0 -0.8195 -4.1018 6.7032 H 0 0 0 0 0 0 -3.3512 -3.8772 7.8736 H 0 0 0 0 0 0 -2.2264 -3.0335 8.9389 H 0 0 0 0 0 0 -3.7492 -1.2312 9.1688 H 0 0 0 0 0 0 -4.9377 -2.3449 8.4922 H 0 0 0 0 0 0 -3.5150 -0.0766 7.1729 H 0 0 0 0 0 0 -4.9953 -0.8793 6.6378 H 0 0 0 0 0 0 -2.7530 -2.2862 2.4535 H 0 0 0 0 0 0 -3.0886 -2.5413 4.0985 H 0 0 0 0 0 0 -1.5430 -0.4583 2.0387 H 0 0 0 0 0 0 -2.0118 0.5209 -0.0129 H 0 0 0 0 0 0 -0.7785 -0.4366 -0.7875 H 0 0 0 0 0 0 1.9329 0.4695 0.2947 H 0 0 0 0 0 0 2.9485 2.8316 0.2672 H 0 0 0 0 0 0 1.0817 4.7178 0.0369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC02245252 > 15_S_20_14_17_16 > 63.9657 > 8.56719e-05 > 1 > 15_S_20_14_17_16 > 15_S_20_14_17_16 > ZINC02245252-2121 $$$$ ZINC02248908 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.9950 1.2325 1.2062 C 0 0 0 0 0 0 4.6477 0.7995 1.2926 O 0 0 0 0 0 0 3.8022 1.4576 0.3653 C 0 0 0 0 0 0 2.3795 0.9150 0.5394 C 0 0 0 0 0 0 1.3777 1.5745 -0.4191 C 0 0 0 0 0 0 0.0377 1.0360 -0.2286 N 0 0 0 0 0 0 -1.0481 1.4676 -0.8828 C 0 0 0 0 0 0 -0.9796 2.3748 -1.7101 O 0 0 0 0 0 0 -2.3147 0.7613 -0.5652 C 0 0 0 0 0 0 -3.3314 0.4181 -1.5079 C 0 0 0 0 0 0 -4.4076 -0.2508 -0.8741 C 0 0 0 0 0 0 -5.5216 -0.7294 -1.4986 N 0 0 0 0 0 0 -5.5357 -0.4972 -2.8339 C 0 0 0 0 0 0 -6.6422 -0.9329 -3.5926 C 0 0 0 0 0 0 -6.7057 -0.7188 -4.9816 C 0 0 0 0 0 0 -5.6506 -0.0593 -5.6338 C 0 0 0 0 0 0 -4.5391 0.3814 -4.8927 C 0 0 0 0 0 0 -4.4585 0.1759 -3.4997 C 0 0 0 0 0 0 -3.3616 0.6198 -2.8331 N 0 0 0 0 0 0 -4.0612 -0.3149 0.4706 N 0 0 0 0 0 0 -2.8155 0.3030 0.6345 C 0 0 0 0 0 0 -2.1925 0.4229 1.8827 N 0 0 0 0 0 0 -4.8525 -0.9016 1.4783 C 0 0 0 0 0 0 -4.4343 -2.1021 2.0900 C 0 0 0 0 0 0 -5.2280 -2.6945 3.0898 C 0 0 0 0 0 0 -6.4381 -2.0902 3.4810 C 0 0 0 0 0 0 -6.8546 -0.8891 2.8729 C 0 0 0 0 0 0 -6.0632 -0.2924 1.8724 C 0 0 0 0 0 0 -6.4665 0.8712 1.3095 F 0 0 0 0 0 0 -4.8265 -3.8443 3.6783 F 0 0 0 0 0 0 6.0817 2.2996 1.4154 H 0 0 0 0 0 0 6.5997 0.6971 1.9382 H 0 0 0 0 0 0 6.4115 1.0345 0.2176 H 0 0 0 0 0 0 4.1509 1.2809 -0.6537 H 0 0 0 0 0 0 3.8193 2.5348 0.5402 H 0 0 0 0 0 0 2.0635 1.0740 1.5711 H 0 0 0 0 0 0 2.3898 -0.1639 0.3791 H 0 0 0 0 0 0 1.6819 1.4136 -1.4551 H 0 0 0 0 0 0 1.3581 2.6544 -0.2594 H 0 0 0 0 0 0 -0.0982 0.2726 0.4176 H 0 0 0 0 0 0 -7.4561 -1.4393 -3.0953 H 0 0 0 0 0 0 -7.5636 -1.0598 -5.5430 H 0 0 0 0 0 0 -5.6908 0.1108 -6.7001 H 0 0 0 0 0 0 -3.7300 0.8896 -5.3966 H 0 0 0 0 0 0 -1.4189 1.0551 2.0440 H 0 0 0 0 0 0 -2.6486 0.1412 2.7404 H 0 0 0 0 0 0 -3.5085 -2.5706 1.7909 H 0 0 0 0 0 0 -7.0434 -2.5502 4.2484 H 0 0 0 0 0 0 -7.7804 -0.4201 3.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02248908 > 66.1845 > 7.26671e-05 > 1 > ZINC02248908-2122 $$$$ ZINC02249069 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.2896 5.8813 0.0476 C 0 0 0 0 0 0 3.0778 5.0910 -0.4609 C 0 0 0 0 0 0 3.1099 3.6186 -0.0374 C 0 0 0 0 0 0 1.9526 2.9802 -0.5559 O 0 0 0 0 0 0 1.7723 1.6390 -0.2992 C 0 0 0 0 0 0 0.6101 1.0413 -0.8239 C 0 0 0 0 0 0 0.3428 -0.3255 -0.6146 C 0 0 0 0 0 0 1.2435 -1.1273 0.1178 C 0 0 0 0 0 0 2.4035 -0.5272 0.6640 C 0 0 0 0 0 0 2.6686 0.8408 0.4536 C 0 0 0 0 0 0 0.9410 -2.5851 0.3317 C 0 0 0 0 0 0 -0.2244 -2.9586 0.4450 O 0 0 0 0 0 0 2.0431 -3.3604 0.3253 N 0 0 0 0 0 0 2.2134 -4.7080 0.4294 C 0 0 0 0 0 0 1.0935 -5.9307 0.5483 S 0 0 0 0 0 0 3.5281 -5.0272 0.4221 N 0 0 0 0 0 0 4.6206 -4.1310 0.4593 N 0 0 0 0 0 0 5.4720 -4.0179 -0.5673 C 0 0 0 0 0 0 5.3871 -4.7035 -1.5834 O 0 0 0 0 0 0 6.5493 -2.9837 -0.3784 C 0 0 0 0 0 0 7.6357 -2.9028 -1.2856 C 0 0 0 0 0 0 8.6180 -1.9795 -1.1518 N 0 0 0 0 0 0 8.5087 -1.1293 -0.1063 C 0 0 0 0 0 0 7.4270 -1.1994 0.7997 C 0 0 0 0 0 0 6.4428 -2.1213 0.6717 N 0 0 0 0 0 0 4.2347 6.9227 -0.2707 H 0 0 0 0 0 0 4.3395 5.8698 1.1368 H 0 0 0 0 0 0 5.2215 5.4658 -0.3367 H 0 0 0 0 0 0 3.0343 5.1527 -1.5489 H 0 0 0 0 0 0 2.1616 5.5528 -0.0909 H 0 0 0 0 0 0 3.1249 3.5470 1.0515 H 0 0 0 0 0 0 4.0110 3.1414 -0.4263 H 0 0 0 0 0 0 -0.0860 1.6415 -1.3920 H 0 0 0 0 0 0 -0.5591 -0.7618 -1.0224 H 0 0 0 0 0 0 3.0971 -1.1002 1.2614 H 0 0 0 0 0 0 3.5649 1.2581 0.8863 H 0 0 0 0 0 0 2.8850 -2.8349 0.1763 H 0 0 0 0 0 0 3.8303 -5.9926 0.3672 H 0 0 0 0 0 0 4.7236 -3.6316 1.3321 H 0 0 0 0 0 0 7.7218 -3.5804 -2.1234 H 0 0 0 0 0 0 9.2864 -0.3886 0.0093 H 0 0 0 0 0 0 7.3535 -0.5120 1.6297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC02249069 > 26.0998 > 6.81098e-05 > 1 > ZINC02249069-2123 $$$$ ZINC02249368 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.3918 -4.1795 0.4891 C 0 0 0 0 0 0 -2.3588 -2.7481 -0.0700 C 0 0 0 0 0 0 -0.9333 -2.2277 -0.2813 C 0 0 0 0 0 0 -0.0580 -3.0075 -0.6504 O 0 0 0 0 0 0 -0.7537 -0.9176 -0.0460 N 0 0 0 0 0 0 0.4192 -0.1372 -0.1330 C 0 0 0 0 0 0 1.6605 -0.6082 -0.4737 N 0 0 0 0 0 0 2.3417 0.5192 -0.3826 C 0 0 0 0 0 0 1.6063 1.5702 -0.0179 N 0 0 0 0 0 0 0.3216 1.1653 0.1326 N 0 0 0 0 0 0 2.0615 2.9448 0.1373 C 0 0 2 0 0 0 1.5632 3.5358 -0.6316 H 0 0 0 0 0 0 3.5604 3.0283 -0.1473 C 0 0 0 0 0 0 4.3063 1.9538 -0.4926 C 0 0 0 0 0 0 3.6934 0.7125 -0.6307 N 0 0 0 0 0 0 5.7391 2.0507 -0.8238 C 0 0 0 0 0 0 6.2533 3.1921 -1.4785 C 0 0 0 0 0 0 7.6277 3.2774 -1.7772 C 0 0 0 0 0 0 8.4947 2.2279 -1.4188 C 0 0 0 0 0 0 7.9881 1.0917 -0.7600 C 0 0 0 0 0 0 6.6142 1.0028 -0.4610 C 0 0 0 0 0 0 10.1765 2.3355 -1.7839 Cl 0 0 0 0 0 0 1.6896 3.5018 1.5066 C 0 0 0 0 0 0 2.3846 3.0857 2.6624 C 0 0 0 0 0 0 2.0385 3.5992 3.9275 C 0 0 0 0 0 0 0.9861 4.5391 4.0566 C 0 0 0 0 0 0 0.2949 4.9463 2.8987 C 0 0 0 0 0 0 0.6393 4.4340 1.6332 C 0 0 0 0 0 0 0.5807 5.0922 5.2514 O 0 0 0 0 0 0 1.2559 4.6953 6.4358 C 0 0 0 0 0 0 -1.9301 -4.8848 -0.2036 H 0 0 0 0 0 0 -1.8546 -4.2467 1.4359 H 0 0 0 0 0 0 -3.4162 -4.5087 0.6614 H 0 0 0 0 0 0 -2.8997 -2.0865 0.6073 H 0 0 0 0 0 0 -2.8794 -2.7159 -1.0275 H 0 0 0 0 0 0 -1.5664 -0.4014 0.2432 H 0 0 0 0 0 0 4.0070 4.0080 -0.0549 H 0 0 0 0 0 0 4.2169 -0.0907 -0.9459 H 0 0 0 0 0 0 5.6005 4.0019 -1.7684 H 0 0 0 0 0 0 8.0193 4.1476 -2.2831 H 0 0 0 0 0 0 8.6565 0.2904 -0.4808 H 0 0 0 0 0 0 6.2418 0.1323 0.0590 H 0 0 0 0 0 0 3.1861 2.3653 2.5828 H 0 0 0 0 0 0 2.5958 3.2533 4.7842 H 0 0 0 0 0 0 -0.5118 5.6592 2.9862 H 0 0 0 0 0 0 0.0876 4.7569 0.7624 H 0 0 0 0 0 0 1.1508 3.6244 6.6146 H 0 0 0 0 0 0 2.3148 4.9541 6.3967 H 0 0 0 0 0 0 0.8212 5.2157 7.2891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02249368 > 11_R_9_23_13_12 > -6.92637 > 7.12067e-05 > 1 > 11_R_9_23_13_12 > 11_R_9_23_13_12 > ZINC02249368-2124 $$$$ ZINC02249748 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -3.8244 -4.1846 -1.1752 C 0 0 0 0 0 0 -2.6450 -4.7626 -0.6362 O 0 0 0 0 0 0 -1.6276 -3.9245 -0.2290 C 0 0 0 0 0 0 -1.6917 -2.5130 -0.3123 C 0 0 0 0 0 0 -0.6208 -1.7166 0.1405 C 0 0 0 0 0 0 0.5445 -2.3337 0.6471 C 0 0 0 0 0 0 0.6346 -3.7434 0.7257 C 0 0 0 0 0 0 -0.4599 -4.5258 0.2948 C 0 0 0 0 0 0 -0.3830 -5.8904 0.3965 O 0 0 0 0 0 0 0.0250 -6.5184 -0.8068 C 0 0 0 0 0 0 1.7436 -4.4137 1.1987 O 0 0 0 0 0 0 2.9247 -3.6738 1.4694 C 0 0 0 0 0 0 -0.7043 -0.2272 0.0191 C 0 0 0 0 0 0 -1.2010 0.3046 -0.9684 O 0 0 0 0 0 0 -0.2041 0.4644 1.0506 N 0 0 0 0 0 0 -0.1259 1.8792 1.0142 N 0 0 0 0 0 0 0.9556 2.6252 0.6855 C 0 0 0 0 0 0 0.8870 4.2762 0.8585 S 0 0 0 0 0 0 1.9619 1.8291 0.2326 N 0 0 0 0 0 0 3.2275 2.0859 -0.1454 C 0 0 0 0 0 0 3.8266 3.1545 -0.0548 O 0 0 0 0 0 0 3.9508 0.8489 -0.6037 C 0 0 0 0 0 0 3.2896 -0.1456 -1.3673 C 0 0 0 0 0 0 3.9787 -1.3062 -1.7732 C 0 0 0 0 0 0 5.3333 -1.4787 -1.4335 C 0 0 0 0 0 0 6.0037 -0.4856 -0.6959 C 0 0 0 0 0 0 5.3171 0.6759 -0.2878 C 0 0 0 0 0 0 5.9892 -2.5977 -1.8168 F 0 0 0 0 0 0 -3.6111 -3.6114 -2.0785 H 0 0 0 0 0 0 -4.5210 -4.9779 -1.4461 H 0 0 0 0 0 0 -4.3232 -3.5433 -0.4474 H 0 0 0 0 0 0 -2.5595 -2.0145 -0.7190 H 0 0 0 0 0 0 1.3723 -1.7177 0.9599 H 0 0 0 0 0 0 -0.6861 -6.3381 -1.6140 H 0 0 0 0 0 0 1.0079 -6.1646 -1.1212 H 0 0 0 0 0 0 0.0898 -7.5952 -0.6521 H 0 0 0 0 0 0 2.7791 -2.9799 2.2980 H 0 0 0 0 0 0 3.7209 -4.3618 1.7536 H 0 0 0 0 0 0 3.2640 -3.1246 0.5902 H 0 0 0 0 0 0 0.1257 0.0698 1.9199 H 0 0 0 0 0 0 -1.0061 2.3184 1.2557 H 0 0 0 0 0 0 1.7183 0.8617 0.1351 H 0 0 0 0 0 0 2.2571 -0.0251 -1.6649 H 0 0 0 0 0 0 3.4753 -2.0657 -2.3542 H 0 0 0 0 0 0 7.0468 -0.6167 -0.4474 H 0 0 0 0 0 0 5.8411 1.4372 0.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02249748 > 1.21045 > 8.48281e-05 > 1 > ZINC02249748-2125 $$$$ ZINC02253600 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.6019 5.3600 -0.7018 C 0 0 0 0 0 0 5.1808 4.0805 -0.7373 C 0 0 0 0 0 0 4.3667 2.9421 -0.5950 C 0 0 0 0 0 0 2.9723 3.0565 -0.4160 C 0 0 0 0 0 0 2.3811 4.3629 -0.3799 C 0 0 0 0 0 0 3.2127 5.4928 -0.5244 C 0 0 0 0 0 0 1.0458 4.5484 -0.2139 N 0 0 0 0 0 0 0.2952 3.4473 -0.0615 C 0 0 0 0 0 0 -1.1109 3.3344 0.1274 C 0 0 0 0 0 0 -1.3320 1.9758 0.1679 C 0 0 0 0 0 0 -0.1386 1.2549 0.0523 N 0 0 0 0 0 0 0.9001 2.1671 -0.1060 C 0 0 0 0 0 0 2.2304 1.9296 -0.2875 N 0 0 0 0 0 0 0.0042 -0.1897 0.0891 C 0 0 0 0 0 0 -0.0649 -0.7281 1.5276 C 0 0 1 0 0 0 -1.0467 -0.5199 1.9561 H 0 0 0 0 0 0 0.2231 -2.2231 1.6518 C 0 0 0 0 0 0 0.6979 -2.3232 3.0848 C 0 0 0 0 0 0 1.5130 -1.0424 3.2327 C 0 0 0 0 0 0 0.9001 -0.0943 2.3640 O 0 0 0 0 0 0 -2.5781 1.3579 0.3046 N 0 0 0 0 0 0 -2.2295 4.7028 0.1929 S 0 0 0 0 0 0 -3.5938 4.1727 0.3718 O 0 0 0 0 0 0 -1.7057 5.7042 1.1365 O 0 0 0 0 0 0 -2.1289 5.3797 -1.4616 C 0 0 0 0 0 0 -1.2222 6.4222 -1.7399 C 0 0 0 0 0 0 -1.1261 6.9321 -3.0506 C 0 0 0 0 0 0 -1.9335 6.3989 -4.0750 C 0 0 0 0 0 0 -2.8377 5.3553 -3.7931 C 0 0 0 0 0 0 -2.9360 4.8410 -2.4839 C 0 0 0 0 0 0 -1.8388 6.8877 -5.3327 F 0 0 0 0 0 0 5.2202 6.2399 -0.8080 H 0 0 0 0 0 0 6.2472 3.9697 -0.8716 H 0 0 0 0 0 0 4.8164 1.9606 -0.6214 H 0 0 0 0 0 0 2.7734 6.4791 -0.4945 H 0 0 0 0 0 0 -0.7746 -0.6360 -0.5290 H 0 0 0 0 0 0 0.9582 -0.4559 -0.3669 H 0 0 0 0 0 0 -0.6489 -2.8437 1.4439 H 0 0 0 0 0 0 1.0254 -2.5193 0.9744 H 0 0 0 0 0 0 1.2793 -3.2232 3.2869 H 0 0 0 0 0 0 -0.1539 -2.3049 3.7662 H 0 0 0 0 0 0 2.5400 -1.2018 2.9011 H 0 0 0 0 0 0 1.5418 -0.6818 4.2613 H 0 0 0 0 0 0 -2.7613 0.3720 0.4146 H 0 0 0 0 0 0 -3.3973 1.9446 0.4601 H 0 0 0 0 0 0 -0.6048 6.8197 -0.9463 H 0 0 0 0 0 0 -0.4343 7.7310 -3.2735 H 0 0 0 0 0 0 -3.4542 4.9535 -4.5837 H 0 0 0 0 0 0 -3.6277 4.0425 -2.2562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02253600 > 15_R_20_14_17_16 > 101.065 > 5.68875e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02253600-2126 $$$$ ZINC02259562 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.5081 6.6697 -10.1843 C 0 0 0 0 0 0 6.5810 5.7438 -9.5972 C 0 0 0 0 0 0 7.0583 6.2157 -8.2956 N 0 0 0 0 0 0 8.2802 7.0175 -8.4114 C 0 0 0 0 0 0 9.5509 6.1806 -8.1826 C 0 0 0 0 0 0 9.9254 5.5406 -9.3864 O 0 0 0 0 0 0 6.4509 5.9188 -7.1115 C 0 0 0 0 0 0 5.2111 5.2363 -7.0746 C 0 0 0 0 0 0 4.5835 4.9284 -5.8531 C 0 0 0 0 0 0 5.1741 5.2916 -4.6287 C 0 0 0 0 0 0 6.4106 5.9727 -4.6497 C 0 0 0 0 0 0 7.0358 6.2802 -5.8732 C 0 0 0 0 0 0 4.5214 4.9663 -3.4932 N 0 0 0 0 0 0 4.8829 5.2092 -2.1677 C 0 0 0 0 0 0 4.2018 4.8672 -1.0427 C 0 0 0 0 0 0 4.7582 5.2176 0.2665 C 0 0 0 0 0 0 5.8223 5.8127 0.4371 O 0 0 0 0 0 0 4.0473 4.8570 1.3365 N 0 0 0 0 0 0 2.8680 4.1994 1.3752 C 0 0 0 0 0 0 2.2304 3.8935 2.8900 S 0 0 0 0 0 0 2.3324 3.8563 0.1525 N 0 0 0 0 0 0 2.9108 4.1499 -1.0533 C 0 0 0 0 0 0 2.3672 3.8172 -2.1155 O 0 0 0 0 0 0 1.0776 3.1615 0.1035 C 0 0 0 0 0 0 -0.1225 3.9095 0.0640 C 0 0 0 0 0 0 -1.3673 3.2561 0.0090 C 0 0 0 0 0 0 -1.4230 1.8507 -0.0111 C 0 0 0 0 0 0 -0.2341 1.0981 0.0217 C 0 0 0 0 0 0 1.0200 1.7423 0.0772 C 0 0 0 0 0 0 2.2839 0.9003 0.1065 C 0 0 0 0 0 0 4.6378 6.7460 -9.5331 H 0 0 0 0 0 0 5.8994 7.6760 -10.3345 H 0 0 0 0 0 0 5.1679 6.3001 -11.1516 H 0 0 0 0 0 0 7.4154 5.6768 -10.2978 H 0 0 0 0 0 0 6.2072 4.7228 -9.5174 H 0 0 0 0 0 0 8.3299 7.5152 -9.3816 H 0 0 0 0 0 0 8.2380 7.8338 -7.6902 H 0 0 0 0 0 0 10.3712 6.8322 -7.8794 H 0 0 0 0 0 0 9.4120 5.4473 -7.3871 H 0 0 0 0 0 0 10.5913 4.8985 -9.1940 H 0 0 0 0 0 0 4.7079 4.9388 -7.9803 H 0 0 0 0 0 0 3.6371 4.4084 -5.8701 H 0 0 0 0 0 0 6.9077 6.2741 -3.7424 H 0 0 0 0 0 0 7.9803 6.7968 -5.8276 H 0 0 0 0 0 0 3.6379 4.4776 -3.6228 H 0 0 0 0 0 0 5.8206 5.7336 -2.0649 H 0 0 0 0 0 0 4.4413 5.1074 2.2300 H 0 0 0 0 0 0 -0.0935 4.9891 0.0787 H 0 0 0 0 0 0 -2.2797 3.8337 -0.0173 H 0 0 0 0 0 0 -2.3788 1.3486 -0.0527 H 0 0 0 0 0 0 -0.2928 0.0195 0.0036 H 0 0 0 0 0 0 2.9010 1.1097 -0.7674 H 0 0 0 0 0 0 2.8641 1.1120 1.0046 H 0 0 0 0 0 0 2.0522 -0.1649 0.1039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02259562 > 20.7139 > 7.50308e-05 > 1 > ZINC02259562-2127 $$$$ ZINC02260058 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4962 -1.0329 -1.3462 C 0 0 0 0 0 0 2.6087 -0.4058 0.0492 C 0 0 0 0 0 0 2.4368 1.0481 0.0112 N 0 0 0 0 0 0 3.7193 1.7558 -0.0479 C 0 0 0 0 0 0 4.2051 2.1989 1.3431 C 0 0 0 0 0 0 4.8903 1.1340 1.9718 O 0 0 0 0 0 0 1.2241 1.6699 0.0565 C 0 0 0 0 0 0 0.0180 0.9300 0.0024 C 0 0 0 0 0 0 -1.2365 1.5673 0.0501 C 0 0 0 0 0 0 -1.3218 2.9726 0.1554 C 0 0 0 0 0 0 -0.1297 3.7185 0.2079 C 0 0 0 0 0 0 1.1231 3.0787 0.1597 C 0 0 0 0 0 0 -2.4898 3.6468 0.2047 N 0 0 0 0 0 0 -3.7936 3.1502 0.2025 C 0 0 0 0 0 0 -4.9540 3.8570 0.2017 C 0 0 0 0 0 0 -6.2321 3.1391 0.2042 C 0 0 0 0 0 0 -6.3454 1.9134 0.2135 O 0 0 0 0 0 0 -7.3393 3.8848 0.1855 N 0 0 0 0 0 0 -7.4401 5.2319 0.1729 C 0 0 0 0 0 0 -8.9819 5.8773 0.1306 S 0 0 0 0 0 0 -6.2479 5.9197 0.1868 N 0 0 0 0 0 0 -5.0137 5.3326 0.2000 C 0 0 0 0 0 0 -3.9856 6.0244 0.1907 O 0 0 0 0 0 0 -6.2643 7.3476 0.2721 C 0 0 0 0 0 0 -6.2835 8.1441 -0.8964 C 0 0 0 0 0 0 -6.2895 9.5487 -0.7892 C 0 0 0 0 0 0 -6.2716 10.1604 0.4801 C 0 0 0 0 0 0 -6.2459 9.3676 1.6447 C 0 0 0 0 0 0 -6.2402 7.9640 1.5426 C 0 0 0 0 0 0 -6.2135 7.2029 2.6634 F 0 0 0 0 0 0 1.5257 -0.8375 -1.8015 H 0 0 0 0 0 0 3.2618 -0.6392 -2.0149 H 0 0 0 0 0 0 2.6273 -2.1137 -1.2944 H 0 0 0 0 0 0 3.5831 -0.6546 0.4737 H 0 0 0 0 0 0 1.8886 -0.8557 0.7330 H 0 0 0 0 0 0 4.4814 1.1427 -0.5325 H 0 0 0 0 0 0 3.6157 2.6236 -0.6994 H 0 0 0 0 0 0 4.9009 3.0327 1.2420 H 0 0 0 0 0 0 3.3791 2.5433 1.9669 H 0 0 0 0 0 0 5.0171 1.3508 2.8827 H 0 0 0 0 0 0 0.0240 -0.1444 -0.0848 H 0 0 0 0 0 0 -2.1162 0.9470 -0.0008 H 0 0 0 0 0 0 -0.1634 4.7949 0.2882 H 0 0 0 0 0 0 1.9995 3.7035 0.2103 H 0 0 0 0 0 0 -2.4081 4.6606 0.2330 H 0 0 0 0 0 0 -3.8449 2.0720 0.2112 H 0 0 0 0 0 0 -8.2101 3.3767 0.1832 H 0 0 0 0 0 0 -6.2968 7.6825 -1.8728 H 0 0 0 0 0 0 -6.3082 10.1575 -1.6819 H 0 0 0 0 0 0 -6.2770 11.2379 0.5615 H 0 0 0 0 0 0 -6.2307 9.8317 2.6195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 M END > ZINC02260058 > 9.9928 > 8.79427e-05 > 1 > ZINC02260058-2128 $$$$ ZINC02260568 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.6720 2.6057 2.0683 C 0 0 0 0 0 0 6.0113 2.0116 0.6846 C 0 0 0 0 0 0 4.7931 1.4850 -0.1154 C 0 0 2 0 0 0 4.6172 0.4352 0.1197 H 0 0 0 0 0 0 5.1067 1.6344 -1.5328 N 0 0 0 0 0 0 5.9751 2.6425 -1.8309 C 0 0 0 0 0 0 6.4234 3.1893 -3.3438 S 0 0 0 0 0 0 6.7585 3.2545 -0.3870 S 0 0 0 0 0 0 4.3806 0.8517 -2.4718 C 0 0 0 0 0 0 3.3363 1.4303 -3.2264 C 0 0 0 0 0 0 2.5864 0.6380 -4.1161 C 0 0 0 0 0 0 2.8702 -0.7354 -4.2467 C 0 0 0 0 0 0 3.9026 -1.3174 -3.4851 C 0 0 0 0 0 0 4.6545 -0.5272 -2.5940 C 0 0 0 0 0 0 3.4930 2.2337 0.1286 N 0 3 0 0 0 0 2.4085 1.5568 0.4326 C 0 0 0 0 0 0 1.1483 2.2718 0.4552 C 0 0 0 0 0 0 0.0890 1.8078 -0.3550 C 0 0 0 0 0 0 -1.1529 2.4769 -0.3498 C 0 0 0 0 0 0 -1.3350 3.6031 0.4772 C 0 0 0 0 0 0 -0.2876 4.0676 1.2961 C 0 0 0 0 0 0 0.9525 3.3970 1.2882 C 0 0 0 0 0 0 -2.8980 4.4798 0.4585 S 0 0 0 0 0 0 -3.6134 4.1301 -0.7761 O 0 0 0 0 0 0 -3.5322 4.3309 1.7738 O 0 0 0 0 0 0 -2.4246 6.1189 0.3208 N 0 0 1 0 0 0 -1.8873 6.5766 -0.9621 C 0 0 0 0 0 0 3.5086 3.4553 -0.1221 O 0 5 0 0 0 0 7.0355 0.8733 0.8871 C 0 0 0 0 0 0 5.1561 1.8828 2.7001 H 0 0 0 0 0 0 6.5727 2.9256 2.5930 H 0 0 0 0 0 0 5.0323 3.4853 1.9790 H 0 0 0 0 0 0 3.1142 2.4846 -3.1217 H 0 0 0 0 0 0 1.7980 1.0875 -4.7023 H 0 0 0 0 0 0 2.2992 -1.3411 -4.9356 H 0 0 0 0 0 0 4.1213 -2.3702 -3.5898 H 0 0 0 0 0 0 5.4466 -0.9819 -2.0170 H 0 0 0 0 0 0 2.4261 0.4894 0.5884 H 0 0 0 0 0 0 0.2325 0.9521 -0.9980 H 0 0 0 0 0 0 -1.9628 2.1394 -0.9803 H 0 0 0 0 0 0 -0.4370 4.9423 1.9121 H 0 0 0 0 0 0 1.7704 3.7676 1.8892 H 0 0 0 0 0 0 -3.1960 6.7026 0.6419 H 0 0 0 0 0 0 -2.6383 6.4700 -1.7466 H 0 0 0 0 0 0 -1.5978 7.6257 -0.8972 H 0 0 0 0 0 0 -1.0097 5.9923 -1.2410 H 0 0 0 0 0 0 7.3295 0.4207 -0.0610 H 0 0 0 0 0 0 7.9447 1.2402 1.3653 H 0 0 0 0 0 0 6.6309 0.0807 1.5173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 15 1 28 -1 M END > ZINC02260568 > 3_R_15_5_2_4 > -40.3383 > 5.40983e-05 > 1 > 3_R_15_5_2_4 > 26_R_23_27_43 > 3_R_15_5_2_4 > 26_R_23_27_43 > ZINC02260568-2129 $$$$ ZINC02261476 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.6000 6.5713 0.0146 C 0 0 0 0 0 0 2.4584 5.6350 0.0316 N 0 0 0 0 0 0 2.6917 4.2906 0.0326 C 0 0 0 0 0 0 3.8185 3.7882 0.0202 O 0 0 0 0 0 0 1.4682 3.4525 0.0500 C 0 0 0 0 0 0 1.3370 2.0357 0.0562 C 0 0 0 0 0 0 0.0520 1.6323 0.0718 C 0 0 0 0 0 0 -1.0791 2.9526 0.0866 S 0 0 0 0 0 0 0.2557 4.0962 0.0640 C 0 0 0 0 0 0 0.0376 5.4534 0.0629 N 0 0 0 0 0 0 1.1311 6.1653 0.0468 C 0 0 0 0 0 0 1.0611 7.5474 0.0436 N 0 0 0 0 0 0 -0.1517 8.2174 0.0571 N 0 0 0 0 0 0 -0.1668 9.5504 0.0534 C 0 0 0 0 0 0 0.8842 10.1942 0.0382 O 0 0 0 0 0 0 -1.5121 10.0925 0.0689 C 0 0 0 0 0 0 -1.7072 11.4263 0.0675 C 0 0 0 0 0 0 -3.0070 12.1209 0.0820 C 0 0 0 0 0 0 -4.2421 11.4307 0.0997 C 0 0 0 0 0 0 -5.4590 12.1406 0.1131 C 0 0 0 0 0 0 -5.4563 13.5477 0.1090 C 0 0 0 0 0 0 -4.2338 14.2439 0.0915 C 0 0 0 0 0 0 -3.0181 13.5327 0.0781 C 0 0 0 0 0 0 -0.1399 0.1709 0.0834 C 0 0 0 0 0 0 1.3186 -0.3511 0.1971 C 0 0 0 0 0 0 2.2679 0.8756 0.0517 C 0 0 0 0 0 0 4.5737 6.0791 0.0038 H 0 0 0 0 0 0 3.5693 7.2024 -0.8746 H 0 0 0 0 0 0 3.5916 7.2074 0.9009 H 0 0 0 0 0 0 1.8580 8.1721 0.0317 H 0 0 0 0 0 0 -0.9666 7.6160 0.0692 H 0 0 0 0 0 0 -2.3523 9.4167 0.0815 H 0 0 0 0 0 0 -0.8382 12.0716 0.0547 H 0 0 0 0 0 0 -4.2809 10.3530 0.1033 H 0 0 0 0 0 0 -6.3964 11.6037 0.1265 H 0 0 0 0 0 0 -6.3899 14.0919 0.1193 H 0 0 0 0 0 0 -4.2271 15.3242 0.0883 H 0 0 0 0 0 0 -2.0881 14.0826 0.0647 H 0 0 0 0 0 0 -0.7574 -0.1453 0.9247 H 0 0 0 0 0 0 -0.6135 -0.1592 -0.8416 H 0 0 0 0 0 0 1.4610 -0.7948 1.1832 H 0 0 0 0 0 0 1.5358 -1.1275 -0.5369 H 0 0 0 0 0 0 2.9874 0.9310 0.8694 H 0 0 0 0 0 0 2.8267 0.8335 -0.8837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02261476 > -5.73293 > 0.000106249 > 1 > ZINC02261476-2130 $$$$ ZINC02265922 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.7333 2.0343 0.5713 C 0 0 0 0 0 0 -0.8547 0.8147 1.2880 O 0 0 0 0 0 0 -0.2127 0.7072 2.5020 C 0 0 0 0 0 0 0.5719 1.7341 3.0837 C 0 0 0 0 0 0 1.1942 1.5372 4.3316 C 0 0 0 0 0 0 1.0413 0.3121 5.0174 C 0 0 0 0 0 0 0.2595 -0.7139 4.4414 C 0 0 0 0 0 0 -0.3590 -0.5114 3.1937 C 0 0 0 0 0 0 1.6717 0.1061 6.2800 N 0 0 0 0 0 0 2.8104 -0.6351 6.3232 C 0 0 0 0 0 0 3.3995 -0.9955 5.2997 O 0 0 0 0 0 0 3.3777 -1.1394 7.6743 C 0 0 1 0 0 0 4.4534 -0.9660 7.6186 H 0 0 0 0 0 0 2.8585 -0.1828 8.7684 C 0 0 0 0 0 0 3.4375 -0.1185 9.8516 O 0 0 0 0 0 0 1.7583 0.5414 8.5558 N 0 0 0 0 0 0 1.1144 0.6700 7.3877 C 0 0 0 0 0 0 0.0743 1.3242 7.3600 O 0 0 0 0 0 0 3.2139 -2.6439 7.9839 C 0 0 0 0 0 0 3.7707 -3.2033 9.0777 C 0 0 0 0 0 0 2.4763 -3.3933 7.0687 N 0 0 0 0 0 0 2.0132 -4.6776 7.3236 N 0 0 0 0 0 0 0.9727 -5.1583 6.6324 C 0 0 0 0 0 0 0.4032 -4.4950 5.7648 O 0 0 0 0 0 0 0.5537 -6.5552 6.9872 C 0 0 0 0 0 0 1.5280 -7.5814 7.0112 C 0 0 0 0 0 0 1.1683 -8.9076 7.3188 C 0 0 0 0 0 0 -0.1727 -9.2220 7.6034 C 0 0 0 0 0 0 -1.1499 -8.2095 7.5800 C 0 0 0 0 0 0 -0.7986 -6.8792 7.2736 C 0 0 0 0 0 0 -2.0511 -5.6855 7.3075 Cl 0 0 0 0 0 0 0.3056 2.2422 0.3117 H 0 0 0 0 0 0 -1.1400 2.8723 1.1389 H 0 0 0 0 0 0 -1.2969 1.9621 -0.3588 H 0 0 0 0 0 0 0.7124 2.6842 2.5927 H 0 0 0 0 0 0 1.7872 2.3323 4.7587 H 0 0 0 0 0 0 0.1260 -1.6603 4.9468 H 0 0 0 0 0 0 -0.9547 -1.3013 2.7601 H 0 0 0 0 0 0 1.3846 1.0550 9.3377 H 0 0 0 0 0 0 3.6778 -4.2524 9.3123 H 0 0 0 0 0 0 4.3452 -2.6067 9.7739 H 0 0 0 0 0 0 2.1369 -3.0025 6.1908 H 0 0 0 0 0 0 2.4832 -5.1982 8.0478 H 0 0 0 0 0 0 2.5587 -7.3586 6.7737 H 0 0 0 0 0 0 1.9189 -9.6856 7.3281 H 0 0 0 0 0 0 -0.4540 -10.2388 7.8371 H 0 0 0 0 0 0 -2.1794 -8.4510 7.8017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC02265922 > 12_R_10_14_19_13 > 19.2188 > 7.42773e-05 > 1 > 12_R_10_14_19_13 > 12_R_10_14_19_13 > ZINC02265922-2131 $$$$ ZINC02268095 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4190 7.3020 2.7538 C 0 0 0 0 0 0 -3.0231 7.3428 1.3937 O 0 0 0 0 0 0 -3.9619 6.7118 0.5361 C 0 0 0 0 0 0 -3.3699 6.6342 -0.8818 C 0 0 0 0 0 0 -2.2480 5.7604 -0.9106 O 0 0 0 0 0 0 -2.4347 4.4229 -0.8842 C 0 0 0 0 0 0 -3.5427 3.8993 -1.0121 O 0 0 0 0 0 0 -1.1804 3.6506 -0.6361 C 0 0 0 0 0 0 0.0536 4.0550 -1.0443 C 0 0 0 0 0 0 1.1790 3.3084 -0.8016 O 0 0 0 0 0 0 1.0795 2.0554 -0.2458 C 0 0 0 0 0 0 2.3355 1.2966 -0.1999 C 0 0 0 0 0 0 3.5671 1.8088 -0.6584 C 0 0 0 0 0 0 4.7311 1.0181 -0.5767 C 0 0 0 0 0 0 4.6661 -0.2827 -0.0377 C 0 0 0 0 0 0 3.4373 -0.7975 0.4207 C 0 0 0 0 0 0 2.2760 -0.0033 0.3371 C 0 0 0 0 0 0 1.0288 -0.4961 0.7853 N 0 0 0 0 0 0 0.9868 -1.4331 1.1522 H 0 0 0 0 0 0 -0.1389 0.1733 0.7476 C 0 0 0 0 0 0 -1.1559 -0.3913 1.1386 O 0 0 0 0 0 0 -0.0883 1.5493 0.2184 C 0 0 0 0 0 0 -1.3798 2.3640 0.1702 C 0 0 1 0 0 0 -2.0885 1.7569 -0.3919 H 0 0 0 0 0 0 -1.9233 2.6630 1.5751 C 0 0 0 0 0 0 -1.1411 3.4534 2.4491 C 0 0 0 0 0 0 -1.6007 3.7689 3.7412 C 0 0 0 0 0 0 -2.8513 3.2947 4.1755 C 0 0 0 0 0 0 -3.6382 2.5075 3.3142 C 0 0 0 0 0 0 -3.1856 2.1887 2.0186 C 0 0 0 0 0 0 -4.2143 1.2281 1.0153 Cl 0 0 0 0 0 0 0.3696 5.2033 -1.7462 N 0 0 0 0 0 0 -4.3772 7.8016 2.9028 H 0 0 0 0 0 0 -3.5005 6.2738 3.1097 H 0 0 0 0 0 0 -2.6751 7.8097 3.3676 H 0 0 0 0 0 0 -4.8819 7.2973 0.5182 H 0 0 0 0 0 0 -4.2230 5.7181 0.9043 H 0 0 0 0 0 0 -3.0537 7.6255 -1.2059 H 0 0 0 0 0 0 -4.1261 6.2984 -1.5930 H 0 0 0 0 0 0 3.6221 2.8049 -1.0728 H 0 0 0 0 0 0 5.6745 1.4106 -0.9286 H 0 0 0 0 0 0 5.5603 -0.8864 0.0230 H 0 0 0 0 0 0 3.3960 -1.7960 0.8312 H 0 0 0 0 0 0 -0.1802 3.8263 2.1242 H 0 0 0 0 0 0 -0.9924 4.3744 4.3978 H 0 0 0 0 0 0 -3.2075 3.5314 5.1674 H 0 0 0 0 0 0 -4.5986 2.1414 3.6454 H 0 0 0 0 0 0 1.3338 5.4902 -1.8287 H 0 0 0 0 0 0 -0.3063 5.9575 -1.7680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC02268095 > 23_R_25_8_22_24 > 34.1028 > 0.00015217 > 1 > 23_R_25_8_22_24 > 23_R_25_8_22_24 > ZINC02268095-2132 $$$$ ZINC02268095 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.0598 8.9967 1.1922 C 0 0 0 0 0 0 -2.8620 8.1458 0.0760 O 0 0 0 0 0 0 -3.9236 7.2187 -0.0965 C 0 0 0 0 0 0 -3.5963 6.3162 -1.2945 C 0 0 0 0 0 0 -2.4666 5.5048 -1.0024 O 0 0 0 0 0 0 -2.6083 4.3551 -0.3094 C 0 0 0 0 0 0 -3.7103 3.9126 0.0212 O 0 0 0 0 0 0 -1.3129 3.6729 0.0158 C 0 0 0 0 0 0 -0.0783 4.2407 -0.0995 C 0 0 0 0 0 0 1.0633 3.5213 0.1614 O 0 0 0 0 0 0 1.0321 2.1417 0.1211 C 0 0 0 0 0 0 2.2218 1.4155 -0.0879 C 0 0 0 0 0 0 3.4568 2.0810 -0.2505 C 0 0 0 0 0 0 4.6353 1.3395 -0.4593 C 0 0 0 0 0 0 4.5788 -0.0654 -0.5060 C 0 0 0 0 0 0 3.3438 -0.7223 -0.3437 C 0 0 0 0 0 0 2.1518 -0.0004 -0.1333 C 0 0 0 0 0 0 0.9896 -0.6647 0.0166 N 0 0 0 0 0 0 -2.0277 -0.2045 0.6563 H 0 0 0 0 0 0 -0.1440 0.0255 0.2202 C 0 0 0 0 0 0 -1.2824 -0.7064 0.3651 O 0 0 0 0 0 0 -0.1758 1.4344 0.2808 C 0 0 0 0 0 0 -1.4550 2.2290 0.5049 C 0 0 1 0 0 0 -2.2000 1.7686 -0.1426 H 0 0 0 0 0 0 -1.8816 2.1479 1.9753 C 0 0 0 0 0 0 -1.0791 2.7772 2.9549 C 0 0 0 0 0 0 -1.4371 2.7364 4.3155 C 0 0 0 0 0 0 -2.6054 2.0623 4.7136 C 0 0 0 0 0 0 -3.4094 1.4275 3.7490 C 0 0 0 0 0 0 -3.0552 1.4642 2.3861 C 0 0 0 0 0 0 -4.0716 0.6388 1.2581 Cl 0 0 0 0 0 0 0.2276 5.5481 -0.4394 N 0 0 0 0 0 0 -3.9727 9.5842 1.0857 H 0 0 0 0 0 0 -3.1173 8.4249 2.1195 H 0 0 0 0 0 0 -2.2227 9.6898 1.2777 H 0 0 0 0 0 0 -4.8514 7.7587 -0.2905 H 0 0 0 0 0 0 -4.0762 6.6258 0.8069 H 0 0 0 0 0 0 -3.3739 6.9278 -2.1689 H 0 0 0 0 0 0 -4.4565 5.6984 -1.5569 H 0 0 0 0 0 0 3.5009 3.1596 -0.2150 H 0 0 0 0 0 0 5.5823 1.8478 -0.5838 H 0 0 0 0 0 0 5.4802 -0.6399 -0.6662 H 0 0 0 0 0 0 3.2927 -1.7998 -0.3788 H 0 0 0 0 0 0 -0.1778 3.2971 2.6630 H 0 0 0 0 0 0 -0.8137 3.2219 5.0529 H 0 0 0 0 0 0 -2.8829 2.0279 5.7572 H 0 0 0 0 0 0 -4.3036 0.9043 4.0549 H 0 0 0 0 0 0 1.1782 5.8764 -0.5254 H 0 0 0 0 0 0 -0.5014 6.2086 -0.6883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC02268095 > 23_R_25_8_22_24 > 12.0361 > 4.84259e-05 > 1 > 23_R_25_8_22_24 > 23_R_25_8_22_24 > ZINC02268095-2133 $$$$ ZINC02268348 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.2018 7.9732 5.3378 C 0 0 0 0 0 0 -0.0148 8.0792 3.9392 O 0 0 0 0 0 0 0.0239 6.9297 3.1779 C 0 0 0 0 0 0 0.1635 5.6239 3.7335 C 0 0 0 0 0 0 0.2076 4.4798 2.9070 C 0 0 0 0 0 0 0.1122 4.6700 1.5193 C 0 0 0 0 0 0 -0.0303 5.9286 0.9642 C 0 0 0 0 0 0 -0.0822 7.0830 1.7703 C 0 0 0 0 0 0 -0.2011 8.3262 1.2051 O 0 0 0 0 0 0 -1.5089 8.8669 1.2896 C 0 0 0 0 0 0 -0.1056 5.7711 -0.4985 C 0 0 0 0 0 0 -0.2591 6.6488 -1.3446 O 0 0 0 0 0 0 -0.0055 4.4376 -0.7597 O 0 0 0 0 0 0 0.1305 3.6436 0.4210 C 0 0 1 0 0 0 -0.7706 3.0393 0.5229 H 0 0 0 0 0 0 1.3607 2.7304 0.3593 C 0 0 0 0 0 0 2.7122 3.2997 0.4802 C 0 0 0 0 0 0 2.9933 4.4835 0.6468 O 0 0 0 0 0 0 3.7568 2.3866 0.3798 N 0 0 0 0 0 0 4.6921 2.7582 0.4371 H 0 0 0 0 0 0 3.6318 1.0213 0.1890 C 0 0 0 0 0 0 4.6439 0.3318 0.0928 O 0 0 0 0 0 0 2.3208 0.4978 0.1128 N 0 0 0 0 0 0 1.2468 1.3857 0.1834 C 0 0 0 0 0 0 0.0604 0.7724 0.0311 O 0 0 0 0 0 0 2.2137 -0.9379 -0.0658 C 0 0 0 0 0 0 2.2354 -1.3536 -1.5465 C 0 0 0 0 0 0 2.0588 -2.8498 -1.7106 C 0 0 0 0 0 0 3.1507 -3.7153 -1.4876 C 0 0 0 0 0 0 2.9902 -5.1074 -1.6322 C 0 0 0 0 0 0 1.7399 -5.6386 -2.0000 C 0 0 0 0 0 0 0.6490 -4.7778 -2.2239 C 0 0 0 0 0 0 0.8061 -3.3850 -2.0797 C 0 0 0 0 0 0 1.5860 -6.9760 -2.1376 F 0 0 0 0 0 0 -0.5860 7.3932 5.8200 H 0 0 0 0 0 0 1.1713 7.5248 5.5592 H 0 0 0 0 0 0 0.1924 8.9701 5.7782 H 0 0 0 0 0 0 0.2424 5.4750 4.7989 H 0 0 0 0 0 0 0.3159 3.4921 3.3306 H 0 0 0 0 0 0 -2.2372 8.2058 0.8179 H 0 0 0 0 0 0 -1.8105 9.0384 2.3233 H 0 0 0 0 0 0 -1.5401 9.8239 0.7694 H 0 0 0 0 0 0 0.2319 -0.1383 -0.1512 H 0 0 0 0 0 0 3.0223 -1.4097 0.4972 H 0 0 0 0 0 0 1.3040 -1.2628 0.4382 H 0 0 0 0 0 0 1.4551 -0.8327 -2.1030 H 0 0 0 0 0 0 3.1816 -1.0621 -2.0060 H 0 0 0 0 0 0 4.1145 -3.3154 -1.2046 H 0 0 0 0 0 0 3.8243 -5.7721 -1.4624 H 0 0 0 0 0 0 -0.3070 -5.1922 -2.5079 H 0 0 0 0 0 0 -0.0389 -2.7357 -2.2573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02268348 > 14_R_13_16_6_15 > 28.8356 > 8.90379e-05 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC02268348-2134 $$$$ ZINC02268619 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.1062 14.0041 -0.9972 C 0 0 0 0 0 0 -7.7221 13.4379 0.2908 C 0 0 0 0 0 0 -9.1399 13.9784 0.5291 C 0 0 0 0 0 0 -7.6980 11.9157 0.2980 C 0 0 0 0 0 0 -6.9545 11.2254 1.2787 C 0 0 0 0 0 0 -6.9289 9.8179 1.2939 C 0 0 0 0 0 0 -7.6523 9.0843 0.3266 C 0 0 0 0 0 0 -8.3927 9.7738 -0.6600 C 0 0 0 0 0 0 -8.4154 11.1812 -0.6711 C 0 0 0 0 0 0 -7.6244 7.6520 0.3377 N 0 0 0 0 0 0 -6.6307 7.0590 -0.3934 C 0 0 0 0 0 0 -5.8106 7.7393 -1.0211 O 0 0 0 0 0 0 -6.5702 5.5857 -0.4083 C 0 0 0 0 0 0 -5.6033 4.9532 -1.1235 C 0 0 0 0 0 0 -5.3929 3.5790 -1.2516 N 0 0 0 0 0 0 -4.4691 2.9255 -1.9876 C 0 0 0 0 0 0 -4.4555 1.5179 -1.9241 C 0 0 0 0 0 0 -3.5207 0.7708 -2.6656 C 0 0 0 0 0 0 -2.5808 1.4244 -3.4969 C 0 0 0 0 0 0 -2.5881 2.8335 -3.5535 C 0 0 0 0 0 0 -3.5236 3.5792 -2.8109 C 0 0 0 0 0 0 -1.5940 0.7469 -4.2651 N 0 0 0 0 0 0 -1.5297 -0.5475 -4.6222 C 0 0 0 0 0 0 -2.3682 -1.3988 -4.3409 O 0 0 0 0 0 0 -0.3179 -0.9453 -5.4537 C 0 0 0 0 0 0 -7.5857 4.8686 0.3712 C 0 0 0 0 0 0 -7.6651 3.6414 0.4621 O 0 0 0 0 0 0 -8.4786 5.6163 1.0228 N 0 0 0 0 0 0 -8.5725 6.9634 1.0627 C 0 0 0 0 0 0 -9.8157 7.6022 1.9798 S 0 0 0 0 0 0 -7.6756 13.7123 -1.8798 H 0 0 0 0 0 0 -7.0722 15.0934 -0.9711 H 0 0 0 0 0 0 -6.0845 13.6461 -1.1293 H 0 0 0 0 0 0 -7.1037 13.7836 1.1207 H 0 0 0 0 0 0 -9.5461 13.6024 1.4688 H 0 0 0 0 0 0 -9.1420 15.0673 0.5822 H 0 0 0 0 0 0 -9.8237 13.6850 -0.2675 H 0 0 0 0 0 0 -6.3989 11.7715 2.0269 H 0 0 0 0 0 0 -6.3543 9.3060 2.0517 H 0 0 0 0 0 0 -8.9474 9.2285 -1.4093 H 0 0 0 0 0 0 -8.9879 11.6956 -1.4285 H 0 0 0 0 0 0 -4.8891 5.5517 -1.6676 H 0 0 0 0 0 0 -6.0330 2.9807 -0.7358 H 0 0 0 0 0 0 -5.1630 0.9912 -1.3006 H 0 0 0 0 0 0 -3.5433 -0.3043 -2.5726 H 0 0 0 0 0 0 -1.8794 3.3616 -4.1740 H 0 0 0 0 0 0 -3.4920 4.6533 -2.8960 H 0 0 0 0 0 0 -0.8556 1.3267 -4.6289 H 0 0 0 0 0 0 0.6051 -0.7291 -4.9159 H 0 0 0 0 0 0 -0.3414 -2.0140 -5.6696 H 0 0 0 0 0 0 -0.3106 -0.4084 -6.4021 H 0 0 0 0 0 0 -9.1712 5.1115 1.5535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 M END > ZINC02268619 > 14.9229 > 9.07368e-05 > 1 > ZINC02268619-2135 $$$$ ZINC02276340 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.0743 0.9818 0.7234 C 0 0 0 0 0 0 -0.0953 1.9773 1.8878 C 0 0 0 0 0 0 -0.2288 3.4084 1.4031 C 0 0 0 0 0 0 0.9122 4.2243 1.2400 C 0 0 0 0 0 0 0.7616 5.5403 0.7549 C 0 0 0 0 0 0 -0.5360 6.0131 0.4532 C 0 0 0 0 0 0 -1.6213 5.2144 0.6370 N 0 3 0 0 0 0 -1.4999 3.9372 1.0834 C 0 0 0 0 0 0 -2.9262 5.7240 0.3335 C 0 0 0 0 0 0 -3.4463 6.8963 0.8486 C 0 0 0 0 0 0 -5.0259 7.0948 0.1203 S 0 0 0 0 0 0 -4.8174 5.5383 -0.7934 C 0 0 0 0 0 0 -5.7136 5.1531 -1.5274 O 0 0 0 0 0 0 -3.6423 4.9812 -0.5280 N 0 5 0 0 0 0 -2.8526 7.7747 1.8277 C 0 0 0 0 0 0 -3.4338 8.8367 2.2450 N 0 0 0 0 0 0 -2.7797 9.5737 3.1807 N 0 0 0 0 0 0 -3.2268 10.7264 3.7316 C 0 0 0 0 0 0 -2.3170 11.4719 4.9057 S 0 0 0 0 0 0 -4.4331 11.0947 3.2224 N 0 0 0 0 0 0 -5.2561 12.2086 3.5358 C 0 0 0 0 0 0 -6.6452 11.9898 3.6488 C 0 0 0 0 0 0 -7.5168 13.0647 3.9116 C 0 0 0 0 0 0 -7.0063 14.3698 4.0467 C 0 0 0 0 0 0 -5.6239 14.5996 3.9103 C 0 0 0 0 0 0 -4.7521 13.5253 3.6468 C 0 0 0 0 0 0 0.0231 -0.0413 1.0880 H 0 0 0 0 0 0 0.7629 1.1746 0.0518 H 0 0 0 0 0 0 -0.9925 1.0359 0.1369 H 0 0 0 0 0 0 -0.9238 1.7433 2.5586 H 0 0 0 0 0 0 0.8152 1.8729 2.4801 H 0 0 0 0 0 0 1.8987 3.8378 1.4654 H 0 0 0 0 0 0 1.6302 6.1682 0.5994 H 0 0 0 0 0 0 -0.7404 6.9932 0.0461 H 0 0 0 0 0 0 -2.4253 3.3818 1.1585 H 0 0 0 0 0 0 -1.8724 7.4806 2.2040 H 0 0 0 0 0 0 -1.8931 9.2208 3.5081 H 0 0 0 0 0 0 -4.8365 10.4091 2.5981 H 0 0 0 0 0 0 -7.0504 10.9938 3.5434 H 0 0 0 0 0 0 -8.5780 12.8870 4.0075 H 0 0 0 0 0 0 -7.6745 15.1946 4.2485 H 0 0 0 0 0 0 -5.2296 15.6009 4.0039 H 0 0 0 0 0 0 -3.6968 13.7224 3.5280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 7 1 14 -1 M END > ZINC02276340 > 35.1695 > 8.73456e-05 > 1 > ZINC02276340-2136 $$$$ ZINC02276581 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3706 -0.1832 6.0050 C 0 0 0 0 0 0 2.4453 -1.5451 5.6318 C 0 0 0 0 0 0 2.2062 -1.9262 4.2948 C 0 0 0 0 0 0 1.8966 -0.9221 3.3632 C 0 0 0 0 0 0 1.8147 0.4465 3.7064 C 0 0 0 0 0 0 2.0569 0.8096 5.0482 C 0 0 0 0 0 0 1.4949 1.1860 2.5867 N 0 0 0 0 0 0 1.3997 0.2496 1.6320 C 0 0 0 0 0 0 1.6262 -1.0435 2.0153 O 0 0 0 0 0 0 1.0131 0.4932 -0.0627 S 0 0 0 0 0 0 0.8963 2.3124 -0.0523 C 0 0 0 0 0 0 0.5451 2.9255 -1.4053 C 0 0 0 0 0 0 0.9475 4.0566 -1.6682 O 0 0 0 0 0 0 -0.1951 2.1623 -2.2281 N 0 0 0 0 0 0 -0.6924 2.4297 -3.4680 C 0 0 0 0 0 0 -1.2724 1.5074 -4.3228 C 0 0 0 0 0 0 -1.7668 2.0946 -5.5426 C 0 0 0 0 0 0 -1.5160 3.4402 -5.6136 C 0 0 0 0 0 0 -0.6970 4.0234 -4.2010 S 0 0 0 0 0 0 -1.8994 4.3513 -6.7333 C 0 0 0 0 0 0 -2.3301 3.5708 -7.9866 C 0 0 0 0 0 0 -3.2119 2.3627 -7.6201 C 0 0 0 0 0 0 -2.4939 1.3884 -6.6633 C 0 0 0 0 0 0 -1.3916 0.0568 -3.9655 C 0 0 0 0 0 0 -1.6238 -0.3424 -2.8292 O 0 0 0 0 0 0 -1.1337 -0.8003 -4.9451 N 0 0 0 0 0 0 2.5553 0.1017 7.0324 H 0 0 0 0 0 0 2.6862 -2.2955 6.3737 H 0 0 0 0 0 0 2.2570 -2.9592 3.9852 H 0 0 0 0 0 0 1.9994 1.8499 5.3307 H 0 0 0 0 0 0 1.8473 2.7270 0.2843 H 0 0 0 0 0 0 0.1396 2.6226 0.6687 H 0 0 0 0 0 0 -0.3999 1.2355 -1.8708 H 0 0 0 0 0 0 -2.7228 4.9841 -6.4002 H 0 0 0 0 0 0 -1.0745 5.0231 -6.9735 H 0 0 0 0 0 0 -2.8424 4.2328 -8.6856 H 0 0 0 0 0 0 -1.4403 3.2073 -8.5024 H 0 0 0 0 0 0 -4.1168 2.7322 -7.1352 H 0 0 0 0 0 0 -3.5389 1.8366 -8.5175 H 0 0 0 0 0 0 -3.2223 0.6804 -6.2658 H 0 0 0 0 0 0 -1.7802 0.8035 -7.2434 H 0 0 0 0 0 0 -0.8587 -0.4513 -5.8475 H 0 0 0 0 0 0 -1.1551 -1.7839 -4.7313 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02276581 > -22.8089 > 0.000122569 > 1 > ZINC02276581-2137 $$$$ ZINC02278237 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2852 -0.8884 1.2681 C 0 0 0 0 0 0 0.1559 -0.0292 -0.0002 C 0 0 0 0 0 0 1.2549 -0.4229 -0.9896 C 0 0 0 0 0 0 2.3249 0.3610 -1.2862 C 0 0 0 0 0 0 3.2500 -0.2282 -2.3072 C 0 0 0 0 0 0 4.2982 0.3649 -2.7295 N 0 0 0 0 0 0 5.1243 -0.2240 -3.6839 C 0 0 0 0 0 0 6.2068 -1.0363 -3.2797 C 0 0 0 0 0 0 7.0507 -1.6211 -4.2447 C 0 0 0 0 0 0 6.8133 -1.3858 -5.6119 C 0 0 0 0 0 0 5.7487 -0.5616 -6.0244 C 0 0 0 0 0 0 4.9062 0.0223 -5.0574 C 0 0 0 0 0 0 7.9056 -2.1182 -6.8271 S 0 0 0 0 0 0 7.8883 -3.5791 -6.6831 O 0 0 0 0 0 0 7.6684 -1.4740 -8.1254 O 0 0 0 0 0 0 9.4404 -1.5964 -6.3178 N 0 0 0 0 0 0 2.7575 -1.8511 -2.9073 S 0 0 0 0 0 0 1.0953 -1.9771 -1.8221 S 0 0 0 0 0 0 2.4571 1.6846 -0.5943 C 0 0 0 0 0 0 3.5876 2.5336 -0.7032 C 0 0 0 0 0 0 3.6408 3.7678 -0.0313 C 0 0 0 0 0 0 2.5663 4.1872 0.7695 C 0 0 0 0 0 0 1.4239 3.3659 0.9087 C 0 0 0 0 0 0 1.3870 2.1260 0.2289 C 0 0 0 0 0 0 0.2880 1.3656 0.3790 N 0 0 0 0 0 0 0.3274 3.7016 1.6811 O 0 0 0 0 0 0 0.3371 4.9484 2.3594 C 0 0 0 0 0 0 -1.2428 -0.2161 -0.6162 C 0 0 0 0 0 0 -0.4679 -0.6210 2.0101 H 0 0 0 0 0 0 0.1627 -1.9497 1.0500 H 0 0 0 0 0 0 1.2633 -0.7610 1.7341 H 0 0 0 0 0 0 6.3902 -1.2135 -2.2297 H 0 0 0 0 0 0 7.8790 -2.2488 -3.9498 H 0 0 0 0 0 0 5.5847 -0.3810 -7.0767 H 0 0 0 0 0 0 4.0909 0.6585 -5.3713 H 0 0 0 0 0 0 10.1387 -2.1554 -6.8027 H 0 0 0 0 0 0 9.5421 -0.6125 -6.5555 H 0 0 0 0 0 0 4.4492 2.2693 -1.2914 H 0 0 0 0 0 0 4.5145 4.3954 -0.1320 H 0 0 0 0 0 0 2.6450 5.1406 1.2680 H 0 0 0 0 0 0 -0.4096 1.7578 0.9977 H 0 0 0 0 0 0 -0.5954 5.0638 2.9117 H 0 0 0 0 0 0 1.1548 5.0044 3.0792 H 0 0 0 0 0 0 0.4108 5.7824 1.6603 H 0 0 0 0 0 0 -1.3434 0.3493 -1.5436 H 0 0 0 0 0 0 -1.4608 -1.2604 -0.8402 H 0 0 0 0 0 0 -2.0241 0.1291 0.0619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02278237 > -6.0189 > 4.59068e-05 > 1 > ZINC02278237-2138 $$$$ ZINC02279900 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.1599 -7.6389 -2.1294 C 0 0 0 0 0 0 -1.4672 -6.5090 -1.3626 C 0 0 0 0 0 0 -0.6747 -7.0649 -0.3283 O 0 0 0 0 0 0 0.0342 -6.2400 0.4696 C 0 0 0 0 0 0 0.0331 -5.0116 0.3781 O 0 0 0 0 0 0 0.8133 -6.9669 1.4779 C 0 0 0 0 0 0 1.6927 -6.5560 2.4534 C 0 0 0 0 0 0 2.1098 -7.7143 3.1910 C 0 0 0 0 0 0 2.9571 -7.9493 4.2990 C 0 0 0 0 0 0 3.1711 -9.2549 4.7884 C 0 0 0 0 0 0 2.5406 -10.3561 4.1768 C 0 0 0 0 0 0 1.6901 -10.1526 3.0739 C 0 0 0 0 0 0 1.4810 -8.8475 2.5950 C 0 0 0 0 0 0 0.7111 -8.3489 1.5632 N 0 0 0 0 0 0 0.1305 -8.8693 0.9232 H 0 0 0 0 0 0 2.1090 -5.1786 2.7725 C 0 0 0 0 0 0 2.7494 -4.2730 1.9879 C 0 0 0 0 0 0 3.2699 -4.5702 0.6414 C 0 0 0 0 0 0 3.2497 -5.6698 0.0892 O 0 0 0 0 0 0 3.8247 -3.5521 -0.0231 N 0 0 0 0 0 0 3.9875 -2.2981 0.4088 C 0 0 0 0 0 0 4.5325 -1.4783 -0.3290 O 0 0 0 0 0 0 3.5650 -2.0092 1.6656 N 0 0 0 0 0 0 2.9665 -2.9063 2.4978 C 0 0 0 0 0 0 2.6372 -2.5754 3.6442 O 0 0 0 0 0 0 3.6755 -0.6575 2.1000 C 0 0 0 0 0 0 4.7952 -0.2269 2.8476 C 0 0 0 0 0 0 4.8860 1.1151 3.2666 C 0 0 0 0 0 0 3.8624 2.0272 2.9411 C 0 0 0 0 0 0 2.7459 1.5976 2.1963 C 0 0 0 0 0 0 2.6510 0.2577 1.7760 C 0 0 0 0 0 0 1.5756 -0.1525 1.0610 F 0 0 0 0 0 0 -1.4301 -8.3158 -2.5741 H 0 0 0 0 0 0 -2.8050 -8.2218 -1.4718 H 0 0 0 0 0 0 -2.7771 -7.2384 -2.9337 H 0 0 0 0 0 0 -2.2093 -5.8315 -0.9375 H 0 0 0 0 0 0 -0.8387 -5.9260 -2.0377 H 0 0 0 0 0 0 3.4476 -7.1122 4.7719 H 0 0 0 0 0 0 3.8240 -9.4124 5.6359 H 0 0 0 0 0 0 2.7094 -11.3548 4.5552 H 0 0 0 0 0 0 1.2030 -10.9929 2.6036 H 0 0 0 0 0 0 1.7747 -4.8564 3.7487 H 0 0 0 0 0 0 4.1615 -3.7535 -0.9503 H 0 0 0 0 0 0 5.5824 -0.9213 3.1020 H 0 0 0 0 0 0 5.7415 1.4446 3.8388 H 0 0 0 0 0 0 3.9322 3.0563 3.2628 H 0 0 0 0 0 0 1.9585 2.2922 1.9449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 M END > ZINC02279900 > -17.6327 > 7.00666e-05 > 1 > ZINC02279900-2139 $$$$ ZINC02281310 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.7038 -3.5592 1.4394 C 0 0 0 0 0 0 -8.3249 -3.1588 1.0589 N 0 0 0 0 0 0 -7.8399 -1.9807 1.5591 C 0 0 0 0 0 0 -8.5261 -1.2811 2.3107 O 0 0 0 0 0 0 -6.4816 -1.5677 1.1639 C 0 0 0 0 0 0 -5.9939 -0.3822 1.6179 C 0 0 0 0 0 0 -4.7246 0.2990 1.3156 C 0 0 0 0 0 0 -4.3226 0.5767 -0.0070 C 0 0 0 0 0 0 -3.1180 1.2588 -0.2608 C 0 0 0 0 0 0 -2.2955 1.6892 0.8090 C 0 0 0 0 0 0 -2.7076 1.4226 2.1351 C 0 0 0 0 0 0 -3.9148 0.7361 2.3812 C 0 0 0 0 0 0 -1.8475 1.8810 3.3073 C 0 0 0 0 0 0 -1.7321 3.3347 3.5137 N 0 0 0 0 0 0 -0.6401 3.8616 4.1210 C 0 0 0 0 0 0 0.3176 3.2687 4.6182 O 0 0 0 0 0 0 -0.8024 5.3347 4.0924 C 0 0 0 0 0 0 0.0336 6.3524 4.5808 C 0 0 0 0 0 0 -0.4075 7.6858 4.3981 C 0 0 0 0 0 0 -1.6412 7.9615 3.7490 C 0 0 0 0 0 0 -2.4592 6.9097 3.2690 C 0 0 0 0 0 0 -1.9911 5.5998 3.4657 C 0 0 0 0 0 0 -2.5975 4.2979 3.0926 C 0 0 0 0 0 0 -3.6941 4.1808 2.5459 O 0 0 0 0 0 0 -1.1075 2.3703 0.6397 O 0 0 0 0 0 0 -0.6908 2.6761 -0.6824 C 0 0 0 0 0 0 -5.7224 -2.5031 0.3239 C 0 0 0 0 0 0 -4.5574 -2.3630 -0.0393 O 0 0 0 0 0 0 -6.3631 -3.6049 -0.0716 N 0 0 0 0 0 0 -7.6193 -3.9978 0.2262 C 0 0 0 0 0 0 -8.1416 -5.4380 -0.4409 S 0 0 0 0 0 0 -9.6985 -4.5223 1.9526 H 0 0 0 0 0 0 -10.2293 -2.8755 2.1069 H 0 0 0 0 0 0 -10.3369 -3.6499 0.5551 H 0 0 0 0 0 0 -6.6374 0.2199 2.2452 H 0 0 0 0 0 0 -4.9367 0.2661 -0.8387 H 0 0 0 0 0 0 -2.8509 1.4422 -1.2895 H 0 0 0 0 0 0 -4.2258 0.5461 3.3980 H 0 0 0 0 0 0 -2.2245 1.4407 4.2307 H 0 0 0 0 0 0 -0.8562 1.4481 3.1573 H 0 0 0 0 0 0 0.9687 6.1213 5.0720 H 0 0 0 0 0 0 0.2016 8.5034 4.7568 H 0 0 0 0 0 0 -1.9596 8.9863 3.6202 H 0 0 0 0 0 0 -3.4014 7.0977 2.7731 H 0 0 0 0 0 0 -0.5267 1.7706 -1.2681 H 0 0 0 0 0 0 0.2533 3.2193 -0.6448 H 0 0 0 0 0 0 -1.4165 3.3116 -1.1917 H 0 0 0 0 0 0 -5.8340 -4.2285 -0.6612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 M END > ZINC02281310 > 0.376591 > 6.98114e-05 > 1 > ZINC02281310-2140 $$$$ ZINC02283191 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.3683 -2.8570 -0.4650 C 0 0 0 0 0 0 -5.4815 -1.4432 -0.5120 O 0 0 0 0 0 0 -4.3471 -0.6839 -0.3106 C 0 0 0 0 0 0 -3.0695 -1.2384 -0.0496 C 0 0 0 0 0 0 -1.9531 -0.4053 0.1487 C 0 0 0 0 0 0 -2.0957 0.9984 0.0997 C 0 0 0 0 0 0 -3.3627 1.5511 -0.1778 C 0 0 0 0 0 0 -4.4935 0.7209 -0.3796 C 0 0 0 0 0 0 -5.7574 1.2065 -0.6451 O 0 0 0 0 0 0 -5.9302 2.6095 -0.7738 C 0 0 0 0 0 0 -0.9160 1.9050 0.2932 C 0 0 0 0 0 0 -0.8395 2.9892 -0.2803 O 0 0 0 0 0 0 0.0006 1.4761 1.1627 N 0 0 0 0 0 0 1.2941 2.1012 1.3983 C 0 0 0 0 0 0 2.3917 1.0630 1.1738 C 0 0 0 0 0 0 2.1595 -0.1351 1.3559 O 0 0 0 0 0 0 3.5941 1.5056 0.7924 N 0 0 0 0 0 0 4.6355 0.6099 0.5760 N 0 0 0 0 0 0 5.8386 0.9686 -0.0116 C 0 0 0 0 0 0 6.1306 2.2196 -0.4159 C 0 0 0 0 0 0 6.7737 -0.1532 -0.2200 C 0 0 0 0 0 0 6.9509 -1.1355 0.7818 C 0 0 0 0 0 0 7.8516 -2.2018 0.5902 C 0 0 0 0 0 0 8.5887 -2.2955 -0.6046 C 0 0 0 0 0 0 8.4259 -1.3207 -1.6058 C 0 0 0 0 0 0 7.5257 -0.2541 -1.4126 C 0 0 0 0 0 0 9.6911 -3.6004 -0.8398 Cl 0 0 0 0 0 0 -6.3472 -3.3009 -0.6456 H 0 0 0 0 0 0 -4.6913 -3.2287 -1.2352 H 0 0 0 0 0 0 -5.0280 -3.1976 0.5138 H 0 0 0 0 0 0 -2.9174 -2.3053 -0.0017 H 0 0 0 0 0 0 -0.9874 -0.8571 0.3266 H 0 0 0 0 0 0 -3.4419 2.6266 -0.2290 H 0 0 0 0 0 0 -5.6872 3.1278 0.1547 H 0 0 0 0 0 0 -5.3233 3.0138 -1.5851 H 0 0 0 0 0 0 -6.9735 2.8224 -1.0059 H 0 0 0 0 0 0 -0.1182 0.5557 1.5593 H 0 0 0 0 0 0 1.4574 2.9630 0.7483 H 0 0 0 0 0 0 1.3395 2.4551 2.4281 H 0 0 0 0 0 0 3.8049 2.4785 0.6296 H 0 0 0 0 0 0 4.3996 -0.3685 0.7156 H 0 0 0 0 0 0 7.0794 2.4446 -0.8817 H 0 0 0 0 0 0 5.4478 3.0456 -0.2950 H 0 0 0 0 0 0 6.4053 -1.0697 1.7119 H 0 0 0 0 0 0 7.9818 -2.9468 1.3612 H 0 0 0 0 0 0 8.9918 -1.3928 -2.5229 H 0 0 0 0 0 0 7.4064 0.4817 -2.1942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02283191 > -28.824 > 9.41249e-05 > 1 > ZINC02283191-2141 $$$$ ZINC02284211 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3573 -2.7178 -2.4645 C 0 0 0 0 0 0 -2.3248 -2.7384 -1.2703 C 0 0 0 0 0 0 -1.6803 -3.1533 -0.0294 N 0 0 0 0 0 0 -1.7675 -4.3314 0.6317 C 0 0 0 0 0 0 -1.0733 -4.3369 1.7742 N 0 0 0 0 0 0 -0.4923 -3.0960 1.8734 N 0 0 0 0 0 0 -0.8870 -2.4310 0.7882 C 0 0 0 0 0 0 -0.4496 -0.7577 0.4339 S 0 0 0 0 0 0 0.7178 -0.4630 1.8090 C 0 0 0 0 0 0 1.3625 0.9231 1.8162 C 0 0 0 0 0 0 2.2554 1.1878 2.6203 O 0 0 0 0 0 0 0.9224 1.8256 0.9321 N 0 0 0 0 0 0 1.4680 3.1035 0.8845 N 0 0 0 0 0 0 1.1665 4.0232 -0.1077 C 0 0 0 0 0 0 0.3144 3.7754 -1.1209 C 0 0 0 0 0 0 1.9028 5.2975 -0.0042 C 0 0 0 0 0 0 2.0918 5.9172 1.2528 C 0 0 0 0 0 0 2.7841 7.1402 1.3535 C 0 0 0 0 0 0 3.2919 7.7596 0.1969 C 0 0 0 0 0 0 3.1046 7.1561 -1.0601 C 0 0 0 0 0 0 2.4111 5.9337 -1.1596 C 0 0 0 0 0 0 4.1391 9.2567 0.3189 Cl 0 0 0 0 0 0 -2.5457 -5.4895 0.2012 C 0 0 0 0 0 0 -2.3378 -6.0722 -1.0678 C 0 0 0 0 0 0 -3.1022 -7.1847 -1.4721 C 0 0 0 0 0 0 -4.0749 -7.7226 -0.6073 C 0 0 0 0 0 0 -4.2795 -7.1517 0.6638 C 0 0 0 0 0 0 -3.5148 -6.0392 1.0672 C 0 0 0 0 0 0 -1.8779 -2.4260 -3.3770 H 0 0 0 0 0 0 -0.5463 -2.0054 -2.3104 H 0 0 0 0 0 0 -0.9085 -3.6947 -2.6404 H 0 0 0 0 0 0 -3.1656 -3.4009 -1.4771 H 0 0 0 0 0 0 -2.7546 -1.7473 -1.1200 H 0 0 0 0 0 0 1.5142 -1.2070 1.7687 H 0 0 0 0 0 0 0.1996 -0.6004 2.7585 H 0 0 0 0 0 0 0.1920 1.6154 0.2674 H 0 0 0 0 0 0 2.2165 3.2760 1.5492 H 0 0 0 0 0 0 0.1207 4.5205 -1.8789 H 0 0 0 0 0 0 -0.2107 2.8384 -1.2216 H 0 0 0 0 0 0 1.6942 5.4634 2.1490 H 0 0 0 0 0 0 2.9226 7.6066 2.3178 H 0 0 0 0 0 0 3.4947 7.6317 -1.9478 H 0 0 0 0 0 0 2.2827 5.4790 -2.1308 H 0 0 0 0 0 0 -1.5836 -5.6747 -1.7293 H 0 0 0 0 0 0 -2.9384 -7.6297 -2.4432 H 0 0 0 0 0 0 -4.6590 -8.5782 -0.9153 H 0 0 0 0 0 0 -5.0195 -7.5689 1.3317 H 0 0 0 0 0 0 -3.6673 -5.6053 2.0456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02284211 > 0.846289 > 6.53708e-05 > 1 > ZINC02284211-2142 $$$$ ZINC02286178 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.9247 -2.7767 6.8654 C 0 0 0 0 0 0 -8.1823 -3.7342 5.6967 C 0 0 0 0 0 0 -7.6133 -3.2060 4.3706 C 0 0 0 0 0 0 -7.8688 -4.1633 3.1912 C 0 0 0 0 0 0 -7.2920 -3.6609 1.8642 C 0 0 0 0 0 0 -6.8059 -2.5384 1.7474 O 0 0 0 0 0 0 -7.3504 -4.5738 0.8180 N 0 0 0 0 0 0 -6.9669 -4.2518 -0.8169 S 0 0 0 0 0 0 -7.8282 -3.1518 -1.2750 O 0 0 0 0 0 0 -6.9999 -5.5536 -1.4996 O 0 0 0 0 0 0 -5.2666 -3.6861 -0.7430 C 0 0 0 0 0 0 -4.2292 -4.6284 -0.6202 C 0 0 0 0 0 0 -2.8910 -4.1922 -0.5539 C 0 0 0 0 0 0 -2.5866 -2.8081 -0.6024 C 0 0 0 0 0 0 -3.6382 -1.8751 -0.7436 C 0 0 0 0 0 0 -4.9761 -2.3110 -0.8129 C 0 0 0 0 0 0 -1.2638 -2.2916 -0.5502 N 0 0 0 0 0 0 -0.1366 -2.8742 -0.1046 C 0 0 0 0 0 0 -0.0655 -4.0100 0.3592 O 0 0 0 0 0 0 1.0807 -2.0015 -0.2138 C 0 0 0 0 0 0 1.3936 -1.4110 -1.4616 C 0 0 0 0 0 0 2.5376 -0.6033 -1.6091 C 0 0 0 0 0 0 3.3840 -0.3797 -0.5085 C 0 0 0 0 0 0 3.0840 -0.9639 0.7362 C 0 0 0 0 0 0 1.9407 -1.7734 0.8932 C 0 0 0 0 0 0 1.6196 -2.4178 2.4668 Cl 0 0 0 0 0 0 -8.3842 -1.8036 6.6884 H 0 0 0 0 0 0 -8.3379 -3.1738 7.7931 H 0 0 0 0 0 0 -6.8567 -2.6190 7.0199 H 0 0 0 0 0 0 -9.2565 -3.8974 5.5980 H 0 0 0 0 0 0 -7.7423 -4.7056 5.9266 H 0 0 0 0 0 0 -6.5401 -3.0373 4.4762 H 0 0 0 0 0 0 -8.0529 -2.2316 4.1494 H 0 0 0 0 0 0 -8.9413 -4.3112 3.0625 H 0 0 0 0 0 0 -7.4344 -5.1387 3.4119 H 0 0 0 0 0 0 -7.7399 -5.5041 0.9297 H 0 0 0 0 0 0 -4.4654 -5.6817 -0.5825 H 0 0 0 0 0 0 -2.1165 -4.9404 -0.4711 H 0 0 0 0 0 0 -3.4343 -0.8150 -0.7870 H 0 0 0 0 0 0 -5.7851 -1.5999 -0.9012 H 0 0 0 0 0 0 -1.1525 -1.3277 -0.8196 H 0 0 0 0 0 0 0.7645 -1.5923 -2.3218 H 0 0 0 0 0 0 2.7711 -0.1625 -2.5682 H 0 0 0 0 0 0 4.2647 0.2369 -0.6174 H 0 0 0 0 0 0 3.7330 -0.7892 1.5821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC02286178 > -13.8402 > 7.69281e-05 > 1 > ZINC02286178-2143 $$$$ ZINC02289681 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.9606 8.9726 1.4225 C 0 0 0 0 0 0 9.7663 8.5577 0.5481 C 0 0 0 0 0 0 10.0297 8.9263 -0.9241 C 0 0 0 0 0 0 9.4302 7.0635 0.7570 C 0 0 1 0 0 0 9.3920 6.8715 1.8315 H 0 0 0 0 0 0 8.0768 6.6192 0.1487 C 0 0 0 0 0 0 7.9787 5.1227 0.0877 C 0 0 0 0 0 0 9.0950 4.3465 0.2857 C 0 0 0 0 0 0 8.8147 2.6337 0.1758 S 0 0 0 0 0 0 7.1155 2.9092 -0.1676 C 0 0 0 0 0 0 6.8099 4.3050 -0.1912 C 0 0 0 0 0 0 5.4533 4.5883 -0.4787 C 0 0 0 0 0 0 4.5756 3.5962 -0.6897 N 0 0 0 0 0 0 5.0133 2.3374 -0.6239 C 0 0 0 0 0 0 6.2387 1.8909 -0.3801 N 0 0 0 0 0 0 3.8168 1.0589 -0.9189 S 0 0 0 0 0 0 2.2502 1.9646 -0.7036 C 0 0 0 0 0 0 0.9846 1.0946 -0.7236 C 0 0 0 0 0 0 1.1131 -0.1294 -0.7817 O 0 0 0 0 0 0 -0.2316 1.7078 -0.6732 N 0 0 0 0 0 0 -0.3347 3.1738 -0.6916 C 0 0 0 0 0 0 -1.4597 0.9710 -0.7090 C 0 0 0 0 0 0 -2.4950 1.3686 -1.5886 C 0 0 0 0 0 0 -3.7179 0.6706 -1.6184 C 0 0 0 0 0 0 -3.9230 -0.4304 -0.7663 C 0 0 0 0 0 0 -2.9034 -0.8327 0.1162 C 0 0 0 0 0 0 -1.6804 -0.1353 0.1473 C 0 0 0 0 0 0 4.9633 5.8288 -0.5633 N 0 0 0 0 0 0 10.4520 4.8961 0.6034 C 0 0 0 0 0 0 10.4823 6.2692 0.2058 O 0 0 0 0 0 0 11.8620 8.4260 1.1421 H 0 0 0 0 0 0 11.1737 10.0373 1.3243 H 0 0 0 0 0 0 10.7683 8.7732 2.4770 H 0 0 0 0 0 0 8.9078 9.1395 0.8866 H 0 0 0 0 0 0 9.1594 8.7530 -1.5549 H 0 0 0 0 0 0 10.2886 9.9806 -1.0232 H 0 0 0 0 0 0 10.8569 8.3462 -1.3350 H 0 0 0 0 0 0 7.9703 7.0131 -0.8606 H 0 0 0 0 0 0 7.2603 7.0420 0.7349 H 0 0 0 0 0 0 2.1880 2.7117 -1.4942 H 0 0 0 0 0 0 2.2950 2.4857 0.2525 H 0 0 0 0 0 0 -0.0765 3.5667 -1.6756 H 0 0 0 0 0 0 -1.3457 3.5081 -0.4554 H 0 0 0 0 0 0 0.3114 3.6385 0.0535 H 0 0 0 0 0 0 -2.3557 2.2049 -2.2579 H 0 0 0 0 0 0 -4.4987 0.9779 -2.2989 H 0 0 0 0 0 0 -4.8597 -0.9682 -0.7913 H 0 0 0 0 0 0 -3.0559 -1.6796 0.7693 H 0 0 0 0 0 0 -0.9100 -0.4604 0.8322 H 0 0 0 0 0 0 4.0500 5.9544 -0.9697 H 0 0 0 0 0 0 5.6063 6.6001 -0.6456 H 0 0 0 0 0 0 11.2272 4.3484 0.0671 H 0 0 0 0 0 0 10.6621 4.8064 1.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02289681 > 4_R_30_2_6_5 > -26.8583 > 6.0349e-05 > 1 > 4_R_30_2_6_5 > 4_R_30_2_6_5 > ZINC02289681-2144 $$$$ ZINC02289805 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.5061 3.5985 -3.0170 C 0 0 0 0 0 0 2.1383 2.5594 -2.1274 O 0 0 0 0 0 0 1.0914 2.7492 -1.3013 C 0 0 0 0 0 0 0.4064 3.7727 -1.2699 O 0 0 0 0 0 0 0.8412 1.5924 -0.4340 C 0 0 0 0 0 0 -0.0778 1.3549 0.5626 C 0 0 0 0 0 0 0.1095 0.0102 1.0278 C 0 0 0 0 0 0 -0.5165 -0.8174 1.9891 C 0 0 0 0 0 0 -0.0668 -2.1344 2.2196 C 0 0 0 0 0 0 1.0223 -2.6520 1.4915 C 0 0 0 0 0 0 1.6633 -1.8523 0.5268 C 0 0 0 0 0 0 1.2065 -0.5419 0.3023 C 0 0 0 0 0 0 1.6183 0.4495 -0.5660 N 0 0 0 0 0 0 2.3756 0.4059 -1.2310 H 0 0 0 0 0 0 -1.1339 2.2597 1.0501 C 0 0 0 0 0 0 -1.0141 3.4875 1.6197 C 0 0 0 0 0 0 0.2736 4.1065 1.9765 C 0 0 0 0 0 0 1.3787 3.5742 1.8810 O 0 0 0 0 0 0 0.2242 5.3531 2.4527 N 0 0 0 0 0 0 -0.8666 6.0917 2.6743 C 0 0 0 0 0 0 -0.7267 7.2360 3.1031 O 0 0 0 0 0 0 -2.0768 5.5214 2.4289 N 0 0 0 0 0 0 -2.2315 4.2630 1.9223 C 0 0 0 0 0 0 -3.3611 3.7978 1.7260 O 0 0 0 0 0 0 -3.2805 6.3675 2.6002 C 0 0 0 0 0 0 -3.6422 7.1443 1.3413 C 0 0 0 0 0 0 -3.1042 8.4303 1.1217 C 0 0 0 0 0 0 -3.4262 9.1418 -0.0508 C 0 0 0 0 0 0 -4.2855 8.5714 -1.0084 C 0 0 0 0 0 0 -4.8235 7.2888 -0.7937 C 0 0 0 0 0 0 -4.5029 6.5759 0.3782 C 0 0 0 0 0 0 -4.5928 9.2551 -2.1353 F 0 0 0 0 0 0 2.7745 4.5022 -2.4682 H 0 0 0 0 0 0 3.3665 3.2927 -3.6119 H 0 0 0 0 0 0 1.6872 3.8354 -3.6977 H 0 0 0 0 0 0 -1.3494 -0.4289 2.5548 H 0 0 0 0 0 0 -0.5586 -2.7500 2.9602 H 0 0 0 0 0 0 1.3637 -3.6617 1.6735 H 0 0 0 0 0 0 2.4966 -2.2455 -0.0350 H 0 0 0 0 0 0 -2.1284 1.8943 0.8352 H 0 0 0 0 0 0 1.1086 5.7841 2.6669 H 0 0 0 0 0 0 -4.1441 5.7759 2.9098 H 0 0 0 0 0 0 -3.1565 7.0733 3.4241 H 0 0 0 0 0 0 -2.4406 8.8756 1.8497 H 0 0 0 0 0 0 -3.0150 10.1257 -0.2199 H 0 0 0 0 0 0 -5.4813 6.8541 -1.5314 H 0 0 0 0 0 0 -4.9183 5.5898 0.5326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC02289805 > -29.6594 > 8.14554e-05 > 1 > ZINC02289805-2145 $$$$ ZINC02291969 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.3845 3.4380 -0.1714 C 0 0 0 0 0 0 0.7529 1.9753 -0.0327 C 0 0 0 0 0 0 -0.2480 1.0103 0.1982 C 0 0 0 0 0 0 0.0969 -0.3494 0.3294 C 0 0 0 0 0 0 1.4445 -0.7599 0.2330 C 0 0 0 0 0 0 2.4441 0.2138 0.0033 C 0 0 0 0 0 0 2.1002 1.5734 -0.1280 C 0 0 0 0 0 0 1.7746 -2.1871 0.3742 C 0 0 0 0 0 0 2.9826 -2.6203 0.2971 N 0 0 0 0 0 0 3.1762 -3.9263 0.4384 N 0 0 0 0 0 0 4.4252 -4.5237 0.3618 C 0 0 0 0 0 0 5.5055 -3.8458 0.1271 N 0 0 0 0 0 0 6.7307 -4.4837 -0.0205 C 0 0 0 0 0 0 7.8088 -3.8968 0.0364 O 0 0 0 0 0 0 6.7410 -5.9796 -0.3658 C 0 0 0 0 0 0 5.9670 -6.8008 0.6751 C 0 0 1 0 0 0 6.3626 -6.5542 1.6616 H 0 0 0 0 0 0 4.2248 -6.3047 0.6604 S 0 0 0 0 0 0 6.1488 -8.3147 0.4987 C 0 0 0 0 0 0 6.9822 -8.7506 -0.2931 O 0 0 0 0 0 0 5.3495 -9.0914 1.2529 N 0 0 0 0 0 0 5.2759 -10.5088 1.3271 C 0 0 0 0 0 0 4.0957 -11.0675 1.8640 C 0 0 0 0 0 0 3.9571 -12.4638 1.9859 C 0 0 0 0 0 0 5.0014 -13.3146 1.5798 C 0 0 0 0 0 0 6.1864 -12.7675 1.0553 C 0 0 0 0 0 0 6.3279 -11.3715 0.9322 C 0 0 0 0 0 0 4.8301 -15.0236 1.7310 Cl 0 0 0 0 0 0 0.4210 3.9289 0.8014 H 0 0 0 0 0 0 1.0752 3.9511 -0.8412 H 0 0 0 0 0 0 -0.6215 3.5511 -0.5765 H 0 0 0 0 0 0 -1.2837 1.3085 0.2759 H 0 0 0 0 0 0 -0.6839 -1.0749 0.5052 H 0 0 0 0 0 0 3.4828 -0.0771 -0.0735 H 0 0 0 0 0 0 2.8779 2.3033 -0.3019 H 0 0 0 0 0 0 0.9505 -2.8806 0.5492 H 0 0 0 0 0 0 2.3745 -4.5162 0.6001 H 0 0 0 0 0 0 6.3259 -6.1229 -1.3643 H 0 0 0 0 0 0 7.7801 -6.3103 -0.4157 H 0 0 0 0 0 0 4.6603 -8.5862 1.7873 H 0 0 0 0 0 0 3.2811 -10.4331 2.1813 H 0 0 0 0 0 0 3.0494 -12.8861 2.3914 H 0 0 0 0 0 0 6.9908 -13.4198 0.7486 H 0 0 0 0 0 0 7.2568 -10.9876 0.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02291969 > 16_R_18_19_15_17 > -5.18158 > 0.000140835 > 1 > 16_R_18_19_15_17 > 16_R_18_19_15_17 > ZINC02291969-2146 $$$$ ZINC02297504 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.6676 -0.4633 -6.7761 C 0 0 0 0 0 0 -3.0215 0.9179 -6.9856 C 0 0 0 0 0 0 -4.1439 1.9742 -7.0532 C 0 0 0 0 0 0 -4.8795 2.0733 -8.0330 O 0 0 0 0 0 0 -4.2808 2.7691 -5.9917 N 0 0 0 0 0 0 -3.5317 2.6084 -4.8323 C 0 0 0 0 0 0 -2.4931 1.8277 -4.7354 N 0 0 0 0 0 0 -2.0671 1.2114 -5.8932 N 0 0 1 0 0 0 -4.2528 3.6286 -3.5253 S 0 0 0 0 0 0 -3.1235 3.2451 -2.1515 C 0 0 0 0 0 0 -3.4487 3.9619 -0.8326 C 0 0 0 0 0 0 -4.5114 4.5812 -0.7392 O 0 0 0 0 0 0 -2.5494 3.8813 0.1844 N 0 0 0 0 0 0 -1.3378 3.1471 0.0757 C 0 0 0 0 0 0 -1.3463 1.7369 0.1583 C 0 0 0 0 0 0 -0.1423 1.0174 0.0355 C 0 0 0 0 0 0 1.0712 1.7040 -0.1621 C 0 0 0 0 0 0 1.0835 3.1106 -0.2310 C 0 0 0 0 0 0 -0.1214 3.8335 -0.1095 C 0 0 0 0 0 0 -0.1261 5.3459 -0.1642 C 0 0 0 0 0 0 -0.4787 5.9781 1.1907 C 0 0 0 0 0 0 -1.7485 5.5203 1.9185 C 0 0 0 0 0 0 -2.7040 4.5802 1.4217 C 0 0 0 0 0 0 -3.8497 4.2866 2.2015 C 0 0 0 0 0 0 -4.0596 4.9018 3.4475 C 0 0 0 0 0 0 -3.1193 5.8216 3.9367 C 0 0 0 0 0 0 -1.9774 6.1248 3.1750 C 0 0 0 0 0 0 -2.2662 0.9217 -8.3276 C 0 0 0 0 0 0 -4.3829 -0.6927 -7.5679 H 0 0 0 0 0 0 -2.9214 -1.2575 -6.7701 H 0 0 0 0 0 0 -4.2058 -0.5100 -5.8284 H 0 0 0 0 0 0 -5.0204 3.4488 -6.0164 H 0 0 0 0 0 0 -1.3095 0.5473 -5.7767 H 0 0 0 0 0 0 -2.1131 3.5079 -2.4664 H 0 0 0 0 0 0 -3.1444 2.1690 -1.9817 H 0 0 0 0 0 0 -2.2723 1.2035 0.3201 H 0 0 0 0 0 0 -0.1481 -0.0613 0.0978 H 0 0 0 0 0 0 1.9953 1.1513 -0.2529 H 0 0 0 0 0 0 2.0215 3.6282 -0.3720 H 0 0 0 0 0 0 0.8472 5.7095 -0.4953 H 0 0 0 0 0 0 -0.8374 5.6728 -0.9235 H 0 0 0 0 0 0 0.3535 5.7930 1.8713 H 0 0 0 0 0 0 -0.5308 7.0606 1.0691 H 0 0 0 0 0 0 -4.5834 3.5792 1.8421 H 0 0 0 0 0 0 -4.9416 4.6672 4.0256 H 0 0 0 0 0 0 -3.2754 6.2983 4.8936 H 0 0 0 0 0 0 -1.2683 6.8411 3.5645 H 0 0 0 0 0 0 -1.8240 1.8984 -8.5296 H 0 0 0 0 0 0 -1.4609 0.1874 -8.3365 H 0 0 0 0 0 0 -2.9274 0.6865 -9.1634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02297504 > 33.6586 > 9.72841e-05 > 1 > 8_S_7_2_33 > 8_S_7_2_33 > ZINC02297504-2147 $$$$ ZINC02297508 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1052 1.1135 -2.2876 C 0 0 0 0 0 0 2.0491 2.4152 -1.7232 O 0 0 0 0 0 0 1.0895 2.6688 -0.7672 C 0 0 0 0 0 0 0.1458 1.7157 -0.3130 C 0 0 0 0 0 0 -0.8026 2.0686 0.6652 C 0 0 0 0 0 0 -0.8200 3.3683 1.2040 C 0 0 0 0 0 0 0.1230 4.3300 0.7700 C 0 0 0 0 0 0 1.0618 3.9674 -0.2197 C 0 0 0 0 0 0 0.1710 5.6696 1.2464 N 0 0 0 0 0 0 -0.4050 6.2140 2.3348 C 0 0 0 0 0 0 -1.0784 5.5958 3.1559 O 0 0 0 0 0 0 -0.1666 7.7072 2.5536 C 0 0 0 0 0 0 -1.1401 8.7513 1.4212 S 0 0 0 0 0 0 -0.0550 10.0869 1.0058 C 0 0 0 0 0 0 1.1455 9.9531 0.4025 C 0 0 0 0 0 0 2.0164 11.1651 0.1074 C 0 0 1 0 0 0 2.4455 10.9980 -0.8815 H 0 0 0 0 0 0 1.1711 12.4634 0.0261 C 0 0 0 0 0 0 -0.0140 12.5029 1.0032 C 0 0 0 0 0 0 -0.4625 13.5743 1.3945 O 0 0 0 0 0 0 -0.5708 11.3356 1.3601 N 0 0 0 0 0 0 3.1476 11.2667 1.0896 C 0 0 0 0 0 0 4.4800 11.4228 0.8008 C 0 0 0 0 0 0 5.3048 11.4846 1.9617 C 0 0 0 0 0 0 4.5910 11.3782 3.1255 C 0 0 0 0 0 0 2.8872 11.2029 2.8191 S 0 0 0 0 0 0 1.6276 8.6743 -0.0062 C 0 0 0 0 0 0 1.9571 7.5966 -0.2762 N 0 0 0 0 0 0 1.1786 0.8636 -2.8061 H 0 0 0 0 0 0 2.9126 1.0731 -3.0185 H 0 0 0 0 0 0 2.3105 0.3581 -1.5278 H 0 0 0 0 0 0 0.1252 0.7088 -0.7005 H 0 0 0 0 0 0 -1.5241 1.3400 1.0043 H 0 0 0 0 0 0 -1.5714 3.6024 1.9429 H 0 0 0 0 0 0 1.7839 4.6902 -0.5722 H 0 0 0 0 0 0 0.7607 6.2883 0.6993 H 0 0 0 0 0 0 -0.4379 7.9661 3.5776 H 0 0 0 0 0 0 0.8985 7.9156 2.4624 H 0 0 0 0 0 0 1.7959 13.3484 0.1540 H 0 0 0 0 0 0 0.7351 12.5419 -0.9700 H 0 0 0 0 0 0 -1.4003 11.3681 1.9343 H 0 0 0 0 0 0 4.8925 11.4943 -0.1956 H 0 0 0 0 0 0 6.3773 11.6054 1.9017 H 0 0 0 0 0 0 4.9578 11.3980 4.1424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 27 28 3 0 0 0 M END > ZINC02297508 > 16_R_22_15_18_17 > 14.3279 > 0.000186549 > 1 > 16_R_22_15_18_17 > 16_R_22_15_18_17 > ZINC02297508-2148 $$$$ ZINC02297623 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.5331 4.9698 2.9221 C 0 0 0 0 0 0 -10.0853 4.0197 2.0244 O 0 0 0 0 0 0 -9.2291 3.2926 1.2227 C 0 0 0 0 0 0 -7.8230 3.4604 1.2121 C 0 0 0 0 0 0 -7.0083 2.6813 0.3632 C 0 0 0 0 0 0 -7.6041 1.7191 -0.4841 C 0 0 0 0 0 0 -9.0071 1.5362 -0.4877 C 0 0 0 0 0 0 -9.8000 2.3278 0.3651 C 0 0 0 0 0 0 -11.1479 2.1317 0.3391 O 0 0 0 0 0 0 -9.6749 0.6232 -1.2796 O 0 0 0 0 0 0 -8.9056 -0.2119 -2.1330 C 0 0 0 0 0 0 -5.5529 2.8937 0.3847 C 0 0 0 0 0 0 -4.7443 2.2261 -0.3705 N 0 0 0 0 0 0 -3.3760 2.4145 -0.3253 N 0 0 0 0 0 0 -2.7334 2.4072 -1.5996 C 0 0 0 0 0 0 -1.4432 2.5112 -1.7918 N 0 0 0 0 0 0 -0.6541 2.6105 -0.6380 C 0 0 0 0 0 0 0.7646 2.7396 -0.4926 C 0 0 0 0 0 0 1.8685 2.8213 -1.3693 C 0 0 0 0 0 0 3.1805 2.9466 -0.8713 C 0 0 0 0 0 0 3.4149 2.9923 0.5174 C 0 0 0 0 0 0 2.3357 2.9125 1.4193 C 0 0 0 0 0 0 1.0282 2.7878 0.9182 C 0 0 0 0 0 0 -0.2048 2.6883 1.5492 N 0 0 0 0 0 0 -0.4082 2.6793 2.5382 H 0 0 0 0 0 0 -1.2002 2.5852 0.5990 C 0 0 0 0 0 0 -2.6370 2.4575 0.8338 C 0 0 0 0 0 0 -3.0775 2.4102 1.9853 O 0 0 0 0 0 0 4.5070 3.0447 -1.9677 Cl 0 0 0 0 0 0 -8.8596 4.4976 3.6385 H 0 0 0 0 0 0 -9.0021 5.7598 2.3896 H 0 0 0 0 0 0 -10.3386 5.4383 3.4875 H 0 0 0 0 0 0 -7.3510 4.1878 1.8544 H 0 0 0 0 0 0 -6.9708 1.1268 -1.1262 H 0 0 0 0 0 0 -11.3415 1.4478 -0.2856 H 0 0 0 0 0 0 -8.3512 0.3722 -2.8688 H 0 0 0 0 0 0 -8.2105 -0.8316 -1.5645 H 0 0 0 0 0 0 -9.5715 -0.8807 -2.6784 H 0 0 0 0 0 0 -5.1647 3.6516 1.0675 H 0 0 0 0 0 0 -3.4243 2.3092 -2.4395 H 0 0 0 0 0 0 1.6967 2.7864 -2.4337 H 0 0 0 0 0 0 4.4265 3.0883 0.8854 H 0 0 0 0 0 0 2.5155 2.9466 2.4829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02297623 > 21.8024 > 0.000109276 > 1 > ZINC02297623-2149 $$$$ ZINC02298314 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3208 5.1554 0.2976 C 0 0 0 0 0 0 -0.2644 3.6485 0.1120 C 0 0 0 0 0 0 -1.4651 2.9081 0.1419 C 0 0 0 0 0 0 -1.4470 1.5104 -0.0210 C 0 0 0 0 0 0 -0.2257 0.8394 -0.2121 C 0 0 0 0 0 0 0.9783 1.5664 -0.2435 C 0 0 0 0 0 0 0.9704 2.9737 -0.0898 C 0 0 0 0 0 0 2.2203 3.6906 -0.1135 N 0 0 0 0 0 0 2.8089 3.8419 1.1058 C 0 0 0 0 0 0 2.2890 3.3705 2.1278 O 0 0 0 0 0 0 4.0679 4.5833 1.1751 C 0 0 0 0 0 0 4.7165 4.8359 2.3427 C 0 0 0 0 0 0 4.3423 4.4702 3.6287 N 0 0 0 0 0 0 5.1455 4.8444 4.7187 N 0 0 1 0 0 0 4.4111 5.9046 5.4169 C 0 0 0 0 0 0 5.1759 6.4610 6.6227 C 0 0 0 0 0 0 4.3866 7.4415 7.2615 O 0 0 0 0 0 0 4.6355 5.0647 -0.0811 C 0 0 0 0 0 0 5.7061 5.6847 -0.0955 O 0 0 0 0 0 0 3.9549 4.8091 -1.2336 N 0 0 0 0 0 0 2.7399 4.1499 -1.3119 C 0 0 0 0 0 0 1.9350 3.9167 -2.7902 S 0 0 0 0 0 0 4.5925 5.3029 -2.4278 C 0 0 0 0 0 0 4.3064 6.6165 -2.8715 C 0 0 0 0 0 0 4.9220 7.1278 -4.0285 C 0 0 0 0 0 0 5.8330 6.3345 -4.7489 C 0 0 0 0 0 0 6.1318 5.0309 -4.3109 C 0 0 0 0 0 0 5.5211 4.5068 -3.1521 C 0 0 0 0 0 0 5.8736 3.0989 -2.7033 C 0 0 0 0 0 0 0.1128 5.6651 -0.5627 H 0 0 0 0 0 0 -1.3481 5.5039 0.4056 H 0 0 0 0 0 0 0.2264 5.4502 1.1931 H 0 0 0 0 0 0 -2.4109 3.4085 0.2909 H 0 0 0 0 0 0 -2.3720 0.9523 0.0025 H 0 0 0 0 0 0 -0.2124 -0.2337 -0.3351 H 0 0 0 0 0 0 1.9085 1.0375 -0.3899 H 0 0 0 0 0 0 5.6461 5.3917 2.3363 H 0 0 0 0 0 0 3.4919 3.9278 3.7819 H 0 0 0 0 0 0 5.2894 4.0436 5.3331 H 0 0 0 0 0 0 4.2063 6.7186 4.7187 H 0 0 0 0 0 0 3.4469 5.5153 5.7485 H 0 0 0 0 0 0 5.4089 5.6662 7.3327 H 0 0 0 0 0 0 6.1202 6.9038 6.3022 H 0 0 0 0 0 0 4.8813 7.8161 7.9753 H 0 0 0 0 0 0 3.6105 7.2379 -2.3274 H 0 0 0 0 0 0 4.6955 8.1296 -4.3631 H 0 0 0 0 0 0 6.3059 6.7271 -5.6376 H 0 0 0 0 0 0 6.8370 4.4357 -4.8727 H 0 0 0 0 0 0 4.9835 2.4705 -2.6754 H 0 0 0 0 0 0 6.5874 2.6328 -3.3828 H 0 0 0 0 0 0 6.3229 3.1168 -1.7103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02298314 > 62.1087 > 0.000135935 > 1 > 14_R_13_15_39 > 14_R_13_15_39 > ZINC02298314-2150 $$$$ ZINC02298888 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.4763 -2.3317 0.6349 C 0 0 0 0 0 0 7.2367 -2.9914 0.4278 O 0 0 0 0 0 0 6.0864 -2.2316 0.3771 C 0 0 0 0 0 0 6.0707 -0.8231 0.5266 C 0 0 0 0 0 0 4.8598 -0.1102 0.4642 C 0 0 0 0 0 0 3.6417 -0.7900 0.2519 C 0 0 0 0 0 0 3.6556 -2.1922 0.1024 C 0 0 0 0 0 0 4.8704 -2.9207 0.1630 C 0 0 0 0 0 0 4.9460 -4.2917 0.0240 O 0 0 0 0 0 0 3.7510 -5.0193 -0.2142 C 0 0 0 0 0 0 2.3593 -0.0730 0.1839 C 0 0 0 0 0 0 2.2780 1.2105 0.2919 N 0 0 0 0 0 0 1.0392 1.8082 0.2237 N 0 0 0 0 0 0 0.4600 2.1872 1.4099 C 0 0 0 0 0 0 0.9097 1.9639 2.5382 O 0 0 0 0 0 0 -0.8117 2.8941 1.2624 C 0 0 0 0 0 0 -1.3676 3.1631 0.0704 C 0 0 0 0 0 0 -2.5987 3.8601 0.2699 C 0 0 0 0 0 0 -3.6139 4.3998 -0.5499 C 0 0 0 0 0 0 -4.7301 5.0450 0.0169 C 0 0 0 0 0 0 -4.8536 5.1638 1.4151 C 0 0 0 0 0 0 -3.8581 4.6361 2.2609 C 0 0 0 0 0 0 -2.7450 3.9923 1.6935 C 0 0 0 0 0 0 -1.6284 3.3863 2.2611 N 0 0 0 0 0 0 -1.3900 3.2916 3.2387 H 0 0 0 0 0 0 -5.6898 5.5538 -0.7884 F 0 0 0 0 0 0 -0.6885 2.7414 -1.0867 N 0 0 0 0 0 0 -1.0797 2.9355 -1.9966 H 0 0 0 0 0 0 0.4952 2.0795 -1.0254 C 0 0 0 0 0 0 1.0275 1.7336 -2.0791 O 0 0 0 0 0 0 8.6910 -1.6249 -0.1677 H 0 0 0 0 0 0 8.4959 -1.8109 1.5931 H 0 0 0 0 0 0 9.2778 -3.0703 0.6456 H 0 0 0 0 0 0 6.9771 -0.2619 0.6910 H 0 0 0 0 0 0 4.8754 0.9641 0.5817 H 0 0 0 0 0 0 2.7172 -2.6986 -0.0601 H 0 0 0 0 0 0 3.9896 -6.0786 -0.3087 H 0 0 0 0 0 0 3.0479 -4.9132 0.6129 H 0 0 0 0 0 0 3.2713 -4.7062 -1.1424 H 0 0 0 0 0 0 1.4528 -0.6622 0.0346 H 0 0 0 0 0 0 -3.5382 4.3200 -1.6225 H 0 0 0 0 0 0 -5.7173 5.6626 1.8313 H 0 0 0 0 0 0 -3.9543 4.7282 3.3321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02298888 > 23.4993 > 0.000115344 > 1 > ZINC02298888-2151 $$$$ ZINC02300318 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.3478 4.6122 7.5858 C 0 0 0 0 0 0 -3.8043 3.7584 6.5492 N 0 0 0 0 0 0 -4.4156 2.5120 6.2924 C 0 0 0 0 0 0 -5.4055 2.1195 6.9106 O 0 0 0 0 0 0 -3.7735 1.7244 5.2515 C 0 0 0 0 0 0 -2.6878 2.1815 4.5900 C 0 0 0 0 0 0 -2.1425 3.4395 4.8336 N 0 0 0 0 0 0 -2.6728 4.2449 5.8668 C 0 0 0 0 0 0 -2.1727 5.3344 6.1583 O 0 0 0 0 0 0 -1.0883 4.0295 4.0461 C 0 0 0 0 0 0 -2.1213 1.3343 3.6682 O 0 0 0 0 0 0 -0.8037 0.9634 3.8247 C 0 0 0 0 0 0 -0.3113 0.5296 5.0762 C 0 0 0 0 0 0 1.0359 0.1469 5.2157 C 0 0 0 0 0 0 1.8947 0.1843 4.1016 C 0 0 0 0 0 0 1.4063 0.5970 2.8473 C 0 0 0 0 0 0 0.0553 0.9827 2.7022 C 0 0 0 0 0 0 -0.4510 1.3686 1.5154 N 0 0 0 0 0 0 0.1650 1.2348 0.2032 C 0 0 0 0 0 0 -0.6185 1.9341 -0.8947 C 0 0 0 0 0 0 -1.0051 1.2107 -2.0420 C 0 0 0 0 0 0 -1.7090 1.8487 -3.0812 C 0 0 0 0 0 0 -2.0288 3.2157 -2.9821 C 0 0 0 0 0 0 -1.6468 3.9455 -1.8404 C 0 0 0 0 0 0 -0.9468 3.3070 -0.7996 C 0 0 0 0 0 0 -0.5981 4.0183 0.3079 O 0 0 0 0 0 0 -2.2251 0.8606 -4.6219 Br 0 0 0 0 0 0 -5.2569 4.1896 8.0129 H 0 0 0 0 0 0 -3.5798 4.7103 8.3547 H 0 0 0 0 0 0 -4.5735 5.5766 7.1271 H 0 0 0 0 0 0 -4.1679 0.7458 5.0224 H 0 0 0 0 0 0 -1.2856 5.0951 3.9111 H 0 0 0 0 0 0 -0.1523 3.8518 4.5770 H 0 0 0 0 0 0 -1.0980 3.5568 3.0672 H 0 0 0 0 0 0 -0.9629 0.4929 5.9365 H 0 0 0 0 0 0 1.4100 -0.1765 6.1768 H 0 0 0 0 0 0 2.9293 -0.1094 4.2070 H 0 0 0 0 0 0 2.0843 0.6084 2.0075 H 0 0 0 0 0 0 -1.4615 1.4548 1.5071 H 0 0 0 0 0 0 0.2750 0.1751 -0.0331 H 0 0 0 0 0 0 1.1688 1.6623 0.2184 H 0 0 0 0 0 0 -0.7625 0.1626 -2.1353 H 0 0 0 0 0 0 -2.5673 3.7026 -3.7814 H 0 0 0 0 0 0 -1.8936 4.9943 -1.7607 H 0 0 0 0 0 0 -0.2711 3.4263 0.9777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC02300318 > -4.21413 > 0.000111614 > 1 > ZINC02300318-2152 $$$$ ZINC02302316 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.2314 1.3292 -1.1562 C 0 0 0 0 0 0 0.8573 2.3495 -0.8523 C 0 0 0 0 0 0 2.1588 1.9792 -0.8128 C 0 0 0 0 0 0 3.2697 2.8854 -0.5274 C 0 0 0 0 0 0 3.1532 4.0882 -0.2890 O 0 0 0 0 0 0 4.4411 2.2251 -0.5518 N 0 0 0 0 0 0 5.7644 2.6746 -0.3232 C 0 0 0 0 0 0 6.1262 4.0417 -0.3695 C 0 0 0 0 0 0 7.4636 4.4162 -0.1492 C 0 0 0 0 0 0 8.4139 3.4144 0.0999 C 0 0 0 0 0 0 7.9767 2.0800 0.1136 C 0 0 0 0 0 0 6.6923 1.7207 -0.0989 N 0 0 0 0 0 0 10.0700 3.8120 0.3749 Cl 0 0 0 0 0 0 0.4102 3.6456 -0.6211 N 0 0 0 0 0 0 -0.9161 4.0386 -0.7673 N 0 0 0 0 0 0 -1.2759 5.3204 -0.6348 C 0 0 0 0 0 0 -0.4656 6.2189 -0.4109 O 0 0 0 0 0 0 -2.7307 5.6165 -0.8573 C 0 0 0 0 0 0 -3.7322 4.7024 -0.4643 C 0 0 0 0 0 0 -5.0905 5.0065 -0.6710 C 0 0 0 0 0 0 -5.4732 6.2344 -1.2655 C 0 0 0 0 0 0 -4.4763 7.1629 -1.6445 C 0 0 0 0 0 0 -3.1113 6.8467 -1.4320 C 0 0 0 0 0 0 -4.9050 8.3457 -2.2109 O 0 0 0 0 0 0 -3.9346 9.3256 -2.5475 C 0 0 0 0 0 0 -6.7850 6.5930 -1.4985 O 0 0 0 0 0 0 -7.8136 5.6974 -1.1063 C 0 0 0 0 0 0 -1.0313 1.3708 -0.4160 H 0 0 0 0 0 0 -0.6550 1.5059 -2.1457 H 0 0 0 0 0 0 0.1621 0.3122 -1.1423 H 0 0 0 0 0 0 2.3823 0.9404 -1.0082 H 0 0 0 0 0 0 4.3779 1.2317 -0.6932 H 0 0 0 0 0 0 5.4034 4.8183 -0.5706 H 0 0 0 0 0 0 7.7548 5.4559 -0.1752 H 0 0 0 0 0 0 8.6746 1.2761 0.2961 H 0 0 0 0 0 0 1.0799 4.3934 -0.4231 H 0 0 0 0 0 0 -1.5701 3.3131 -1.0139 H 0 0 0 0 0 0 -3.4717 3.7674 0.0099 H 0 0 0 0 0 0 -5.8243 4.2805 -0.3579 H 0 0 0 0 0 0 -2.3280 7.5373 -1.7066 H 0 0 0 0 0 0 -3.2453 8.9589 -3.3092 H 0 0 0 0 0 0 -4.4371 10.2031 -2.9540 H 0 0 0 0 0 0 -3.3700 9.6462 -1.6709 H 0 0 0 0 0 0 -7.7372 4.7464 -1.6348 H 0 0 0 0 0 0 -7.7975 5.5183 -0.0305 H 0 0 0 0 0 0 -8.7815 6.1338 -1.3526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02302316 > -8.88638 > 5.88626e-05 > 1 > ZINC02302316-2153 $$$$ ZINC02303419 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0090 1.7963 2.0685 C 0 0 0 0 0 0 -1.0747 0.7622 1.4560 C 0 0 0 0 0 0 -1.3144 0.3536 0.1256 C 0 0 0 0 0 0 -0.4875 -0.6011 -0.4929 C 0 0 0 0 0 0 0.5943 -1.1538 0.2132 C 0 0 0 0 0 0 0.8434 -0.7538 1.5392 C 0 0 0 0 0 0 0.0137 0.1980 2.1801 C 0 0 0 0 0 0 0.3261 0.5975 3.5986 C 0 0 0 0 0 0 0.3178 1.7766 3.9454 O 0 0 0 0 0 0 0.5356 -0.4479 4.4119 N 0 0 0 0 0 0 0.8827 -0.4538 5.7821 C 0 0 0 0 0 0 1.3242 0.6219 6.4467 N 0 0 0 0 0 0 1.6115 0.3345 7.7710 N 0 0 0 0 0 0 1.3666 -0.9466 8.0777 C 0 0 0 0 0 0 0.8009 -1.9296 6.7308 S 0 0 0 0 0 0 1.5468 -1.4853 9.4608 C 0 0 0 0 0 0 0.2634 -1.2395 10.2588 C 0 0 0 0 0 0 -0.2537 -2.1730 10.8712 O 0 0 0 0 0 0 -0.2314 0.0104 10.2605 N 0 0 0 0 0 0 -1.3647 0.3813 10.8999 N 0 0 0 0 0 0 -1.7555 1.5948 10.7371 C 0 0 0 0 0 0 -2.9720 2.1185 11.3787 C 0 0 0 0 0 0 -3.7741 1.3115 12.2202 C 0 0 0 0 0 0 -4.9342 1.8400 12.8209 C 0 0 0 0 0 0 -5.3025 3.1773 12.5865 C 0 0 0 0 0 0 -4.5110 3.9869 11.7511 C 0 0 0 0 0 0 -3.3504 3.4601 11.1494 C 0 0 0 0 0 0 -6.4163 3.6849 13.1630 F 0 0 0 0 0 0 -1.4852 2.7424 2.2106 H 0 0 0 0 0 0 -2.8712 1.9866 1.4292 H 0 0 0 0 0 0 -2.3839 1.4618 3.0361 H 0 0 0 0 0 0 -2.1377 0.7753 -0.4334 H 0 0 0 0 0 0 -0.6793 -0.9020 -1.5128 H 0 0 0 0 0 0 1.2383 -1.8770 -0.2665 H 0 0 0 0 0 0 1.6953 -1.1726 2.0556 H 0 0 0 0 0 0 0.3967 -1.3478 3.9854 H 0 0 0 0 0 0 1.7626 -2.5528 9.4147 H 0 0 0 0 0 0 2.3889 -0.9935 9.9476 H 0 0 0 0 0 0 0.2283 0.7256 9.7101 H 0 0 0 0 0 0 -1.1823 2.2757 10.1048 H 0 0 0 0 0 0 -3.5050 0.2816 12.4104 H 0 0 0 0 0 0 -5.5437 1.2210 13.4625 H 0 0 0 0 0 0 -4.7988 5.0128 11.5744 H 0 0 0 0 0 0 -2.7542 4.0952 10.5101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02303419 > 5.42778 > 0.000109614 > 1 > ZINC02303419-2154 $$$$ ZINC02305643 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.4361 5.4292 -0.4258 C 0 0 0 0 0 0 -4.9365 5.1953 -0.5464 C 0 0 0 0 0 0 -4.2186 6.1065 -0.9476 O 0 0 0 0 0 0 -4.5072 3.9672 -0.2077 N 0 0 0 0 0 0 -3.1853 3.4424 -0.2069 C 0 0 0 0 0 0 -3.0463 2.0401 -0.1584 C 0 0 0 0 0 0 -1.7697 1.4473 -0.1386 C 0 0 0 0 0 0 -0.6062 2.2421 -0.1581 C 0 0 0 0 0 0 -0.7425 3.6487 -0.1956 C 0 0 0 0 0 0 -2.0189 4.2433 -0.2159 C 0 0 0 0 0 0 0.5862 1.6101 -0.1382 N 0 0 0 0 0 0 1.8715 2.1548 -0.1409 C 0 0 0 0 0 0 3.0565 1.4908 -0.1606 C 0 0 0 0 0 0 4.3130 2.2524 -0.1565 C 0 0 0 0 0 0 4.3860 3.4806 -0.1371 O 0 0 0 0 0 0 5.4453 1.5437 -0.1689 N 0 0 0 0 0 0 5.5639 0.2130 -0.1979 C 0 0 0 0 0 0 6.6884 -0.2833 -0.1898 O 0 0 0 0 0 0 4.4200 -0.5234 -0.2282 N 0 0 0 0 0 0 3.1665 0.0164 -0.1840 C 0 0 0 0 0 0 2.1685 -0.7179 -0.1595 O 0 0 0 0 0 0 4.5533 -1.9982 -0.2874 C 0 0 0 0 0 0 4.5955 -2.6271 1.1173 C 0 0 0 0 0 0 4.7291 -4.1352 1.0525 C 0 0 0 0 0 0 3.5759 -4.9467 1.0072 C 0 0 0 0 0 0 3.7015 -6.3484 0.9409 C 0 0 0 0 0 0 4.9776 -6.9421 0.9178 C 0 0 0 0 0 0 6.1297 -6.1344 0.9596 C 0 0 0 0 0 0 6.0071 -4.7324 1.0259 C 0 0 0 0 0 0 5.0966 -8.2888 0.8538 F 0 0 0 0 0 0 -6.7710 5.2577 0.5971 H 0 0 0 0 0 0 -6.6814 6.4573 -0.6943 H 0 0 0 0 0 0 -6.9830 4.7650 -1.0949 H 0 0 0 0 0 0 -5.2329 3.3151 0.0406 H 0 0 0 0 0 0 -3.9172 1.4018 -0.1430 H 0 0 0 0 0 0 -1.6932 0.3702 -0.1078 H 0 0 0 0 0 0 0.1135 4.3038 -0.2092 H 0 0 0 0 0 0 -2.0740 5.3213 -0.2322 H 0 0 0 0 0 0 0.5436 0.5936 -0.1394 H 0 0 0 0 0 0 1.8862 3.2339 -0.1204 H 0 0 0 0 0 0 6.3043 2.0698 -0.1556 H 0 0 0 0 0 0 3.7392 -2.4436 -0.8626 H 0 0 0 0 0 0 5.4470 -2.2913 -0.8423 H 0 0 0 0 0 0 5.4316 -2.2234 1.6905 H 0 0 0 0 0 0 3.6914 -2.3771 1.6746 H 0 0 0 0 0 0 2.5929 -4.4979 1.0198 H 0 0 0 0 0 0 2.8213 -6.9728 0.9061 H 0 0 0 0 0 0 7.1061 -6.5949 0.9391 H 0 0 0 0 0 0 6.8964 -4.1188 1.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02305643 > -6.20334 > 9.37055e-05 > 1 > ZINC02305643-2155 $$$$ ZINC02305840 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5599 -0.7371 -2.3454 C 0 0 0 0 0 0 1.7219 0.3661 -2.0480 O 0 0 0 0 0 0 2.0834 1.0141 -0.8377 C 0 0 0 0 0 0 1.0707 2.1326 -0.5730 C 0 0 0 0 0 0 -0.2665 1.5737 -0.4328 N 0 0 0 0 0 0 -0.8271 1.1706 0.7126 C 0 0 0 0 0 0 -0.2512 1.3242 1.7914 O 0 0 0 0 0 0 -2.1840 0.5557 0.6281 C 0 0 0 0 0 0 -2.8533 0.1454 -0.5677 C 0 0 0 0 0 0 -4.1248 -0.4099 -0.2790 C 0 0 0 0 0 0 -5.0027 -0.8917 -1.2063 N 0 0 0 0 0 0 -4.5554 -0.8019 -2.4818 C 0 0 0 0 0 0 -5.3743 -1.2722 -3.5294 C 0 0 0 0 0 0 -4.9563 -1.2027 -4.8708 C 0 0 0 0 0 0 -3.7000 -0.6560 -5.1817 C 0 0 0 0 0 0 -2.8705 -0.1820 -4.1492 C 0 0 0 0 0 0 -3.2738 -0.2430 -2.7989 C 0 0 0 0 0 0 -2.4346 0.2302 -1.8411 N 0 0 0 0 0 0 -4.2483 -0.3552 1.1072 N 0 0 0 0 0 0 -3.0799 0.2262 1.6222 C 0 0 0 0 0 0 -2.8796 0.4494 2.9856 N 0 0 0 0 0 0 -5.3638 -0.8165 1.8450 C 0 0 0 0 0 0 -6.6598 -0.3463 1.5403 C 0 0 0 0 0 0 -7.7707 -0.8095 2.2726 C 0 0 0 0 0 0 -7.5908 -1.7442 3.3100 C 0 0 0 0 0 0 -6.3007 -2.2181 3.6157 C 0 0 0 0 0 0 -5.1886 -1.7567 2.8839 C 0 0 0 0 0 0 -9.0911 -2.3682 4.2981 Br 0 0 0 0 0 0 2.5016 -1.4982 -1.5660 H 0 0 0 0 0 0 2.2448 -1.1939 -3.2836 H 0 0 0 0 0 0 3.5997 -0.4261 -2.4548 H 0 0 0 0 0 0 3.0881 1.4310 -0.9222 H 0 0 0 0 0 0 2.0906 0.3059 -0.0070 H 0 0 0 0 0 0 1.0699 2.8396 -1.4025 H 0 0 0 0 0 0 1.3519 2.6965 0.3183 H 0 0 0 0 0 0 -0.7688 1.3393 -1.2815 H 0 0 0 0 0 0 -6.3403 -1.6946 -3.2951 H 0 0 0 0 0 0 -5.5996 -1.5697 -5.6576 H 0 0 0 0 0 0 -3.3705 -0.5999 -6.2093 H 0 0 0 0 0 0 -1.9048 0.2357 -4.3940 H 0 0 0 0 0 0 -2.0059 0.8582 3.3047 H 0 0 0 0 0 0 -3.5473 0.2666 3.7210 H 0 0 0 0 0 0 -6.8020 0.3661 0.7404 H 0 0 0 0 0 0 -8.7621 -0.4508 2.0383 H 0 0 0 0 0 0 -6.1670 -2.9375 4.4100 H 0 0 0 0 0 0 -4.1995 -2.1251 3.1164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02305840 > 62.0775 > 7.34872e-05 > 1 > ZINC02305840-2156 $$$$ ZINC02307858 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.9437 -5.7010 -0.4286 C 0 0 0 0 0 0 -9.0866 -4.3838 0.0832 O 0 0 0 0 0 0 -8.0060 -3.5260 0.0333 C 0 0 0 0 0 0 -6.7944 -3.8613 -0.6233 C 0 0 0 0 0 0 -5.7266 -2.9472 -0.6810 C 0 0 0 0 0 0 -5.8366 -1.6739 -0.0858 C 0 0 0 0 0 0 -7.0426 -1.3366 0.5617 C 0 0 0 0 0 0 -8.1219 -2.2456 0.6381 C 0 0 0 0 0 0 -9.3465 -1.8256 1.3475 N 0 3 0 0 0 0 -9.6793 -0.6474 1.2500 O 0 0 0 0 0 0 -9.9468 -2.6455 2.0345 O 0 5 0 0 0 0 -4.7244 -0.7078 -0.1617 C 0 0 0 0 0 0 -4.9382 0.6089 -0.3477 C 0 0 0 0 0 0 -3.4680 -1.2627 0.0229 N 0 0 0 0 0 0 -2.2905 -0.5226 -0.0084 N 0 0 0 0 0 0 -1.1002 -1.1300 0.0782 C 0 0 0 0 0 0 -1.0114 -2.3513 0.2032 O 0 0 0 0 0 0 0.0974 -0.2617 0.0693 C 0 0 0 0 0 0 1.3212 -0.4200 0.6794 C 0 0 0 0 0 0 2.2365 0.6587 0.3755 C 0 0 0 0 0 0 3.5697 0.9001 0.7853 C 0 0 0 0 0 0 4.2880 2.0357 0.3640 C 0 0 0 0 0 0 3.6805 2.9720 -0.4906 C 0 0 0 0 0 0 2.3573 2.7704 -0.9216 C 0 0 0 0 0 0 1.6476 1.6321 -0.4942 C 0 0 0 0 0 0 -0.0007 1.1848 -0.9076 S 0 0 0 0 0 0 1.8163 -1.6864 1.7070 Cl 0 0 0 0 0 0 -8.7647 -5.6939 -1.5045 H 0 0 0 0 0 0 -8.1373 -6.2397 0.0711 H 0 0 0 0 0 0 -9.8660 -6.2548 -0.2533 H 0 0 0 0 0 0 -6.6582 -4.8162 -1.1069 H 0 0 0 0 0 0 -4.8243 -3.2271 -1.2059 H 0 0 0 0 0 0 -7.1460 -0.3684 1.0295 H 0 0 0 0 0 0 -5.9384 0.9980 -0.4755 H 0 0 0 0 0 0 -4.1362 1.3293 -0.3826 H 0 0 0 0 0 0 -3.3474 -2.2536 0.2132 H 0 0 0 0 0 0 -2.3881 0.4769 -0.0950 H 0 0 0 0 0 0 4.0408 0.1828 1.4410 H 0 0 0 0 0 0 5.3058 2.1868 0.6968 H 0 0 0 0 0 0 4.2321 3.8442 -0.8157 H 0 0 0 0 0 0 1.8844 3.4844 -1.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02307858 > 24.8744 > 6.63892e-05 > 1 > ZINC02307858-2157 $$$$ ZINC02309655 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.3351 6.8715 -7.4730 C 0 0 0 0 0 0 10.2990 6.6091 -6.3997 C 0 0 0 0 0 0 10.2701 7.4008 -5.2348 C 0 0 0 0 0 0 9.3106 7.1570 -4.2333 C 0 0 0 0 0 0 8.3703 6.1089 -4.3834 C 0 0 0 0 0 0 8.4015 5.3253 -5.5569 C 0 0 0 0 0 0 9.3612 5.5699 -6.5576 C 0 0 0 0 0 0 7.3598 5.8054 -3.4305 N 0 0 0 0 0 0 7.2446 6.1817 -2.1436 C 0 0 0 0 0 0 8.0488 6.8937 -1.5489 O 0 0 0 0 0 0 6.0164 5.6806 -1.3783 C 0 0 0 0 0 0 5.1444 4.2751 -2.1520 S 0 0 0 0 0 0 3.6758 4.0147 -1.1864 C 0 0 0 0 0 0 2.6146 3.3019 -1.6229 C 0 0 0 0 0 0 1.3845 3.1059 -0.7462 C 0 0 2 0 0 0 0.5245 3.2097 -1.4096 H 0 0 0 0 0 0 1.2730 4.2159 0.3305 C 0 0 0 0 0 0 2.6286 4.6578 0.8982 C 0 0 0 0 0 0 2.7157 5.1043 2.0354 O 0 0 0 0 0 0 3.6982 4.5862 0.0918 N 0 0 0 0 0 0 1.3198 1.7113 -0.1301 C 0 0 0 0 0 0 0.1266 0.9615 -0.2228 C 0 0 0 0 0 0 0.0496 -0.3267 0.3424 C 0 0 0 0 0 0 1.1623 -0.8737 1.0068 C 0 0 0 0 0 0 2.3532 -0.1317 1.1069 C 0 0 0 0 0 0 2.4333 1.1562 0.5418 C 0 0 0 0 0 0 1.0870 -2.1109 1.5498 F 0 0 0 0 0 0 2.5702 2.7499 -2.9403 C 0 0 0 0 0 0 2.5183 2.3331 -4.0186 N 0 0 0 0 0 0 11.6008 7.9285 -7.5073 H 0 0 0 0 0 0 12.2390 6.2963 -7.2713 H 0 0 0 0 0 0 10.9592 6.5880 -8.4565 H 0 0 0 0 0 0 10.9828 8.2018 -5.1015 H 0 0 0 0 0 0 9.3156 7.7945 -3.3624 H 0 0 0 0 0 0 7.6925 4.5231 -5.7010 H 0 0 0 0 0 0 9.3739 4.9553 -7.4462 H 0 0 0 0 0 0 6.6432 5.1694 -3.7460 H 0 0 0 0 0 0 5.3250 6.5171 -1.2720 H 0 0 0 0 0 0 6.3379 5.3957 -0.3762 H 0 0 0 0 0 0 0.8326 5.1063 -0.1188 H 0 0 0 0 0 0 0.6012 3.9189 1.1371 H 0 0 0 0 0 0 4.5717 4.9253 0.4637 H 0 0 0 0 0 0 -0.7393 1.3658 -0.7272 H 0 0 0 0 0 0 -0.8628 -0.9000 0.2698 H 0 0 0 0 0 0 3.2032 -0.5551 1.6212 H 0 0 0 0 0 0 3.3558 1.7098 0.6361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC02309655 > 15_R_14_21_17_16 > 15.2046 > 8.54818e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC02309655-2158 $$$$ ZINC02309656 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.7222 2.9133 0.5991 C 0 0 0 0 0 0 2.4492 1.4882 0.1652 C 0 0 0 0 0 0 1.1860 1.1340 -0.3486 C 0 0 0 0 0 0 0.9282 -0.1907 -0.7512 C 0 0 0 0 0 0 1.9376 -1.1786 -0.6485 C 0 0 0 0 0 0 3.1959 -0.8181 -0.1213 C 0 0 0 0 0 0 3.4528 0.5065 0.2810 C 0 0 0 0 0 0 1.7616 -2.5406 -1.0156 N 0 0 0 0 0 0 0.7901 -3.1132 -1.7510 C 0 0 0 0 0 0 -0.1408 -2.5102 -2.2793 O 0 0 0 0 0 0 0.8912 -4.6252 -1.9464 C 0 0 0 0 0 0 0.3980 -5.5624 -0.4635 S 0 0 0 0 0 0 1.5260 -6.9253 -0.3926 C 0 0 0 0 0 0 2.8694 -6.8207 -0.3066 C 0 0 0 0 0 0 3.7526 -8.0585 -0.2547 C 0 0 1 0 0 0 4.5276 -7.8457 0.4832 H 0 0 0 0 0 0 2.9682 -9.2989 0.2483 C 0 0 0 0 0 0 1.4994 -9.3347 -0.1999 C 0 0 0 0 0 0 0.9082 -10.4021 -0.3093 O 0 0 0 0 0 0 0.8804 -8.1638 -0.4143 N 0 0 0 0 0 0 4.4461 -8.3222 -1.5877 C 0 0 0 0 0 0 3.7031 -8.4358 -2.7854 C 0 0 0 0 0 0 4.3589 -8.6767 -4.0085 C 0 0 0 0 0 0 5.7592 -8.8063 -4.0452 C 0 0 0 0 0 0 6.5045 -8.6970 -2.8571 C 0 0 0 0 0 0 5.8513 -8.4571 -1.6321 C 0 0 0 0 0 0 6.3879 -9.0363 -5.2210 F 0 0 0 0 0 0 3.5086 -5.5486 -0.2168 C 0 0 0 0 0 0 3.9526 -4.4790 -0.1808 N 0 0 0 0 0 0 2.1430 3.6190 0.0029 H 0 0 0 0 0 0 2.4521 3.0456 1.6470 H 0 0 0 0 0 0 3.7774 3.1616 0.4814 H 0 0 0 0 0 0 0.4046 1.8750 -0.4352 H 0 0 0 0 0 0 -0.0560 -0.4225 -1.1284 H 0 0 0 0 0 0 3.9795 -1.5562 -0.0233 H 0 0 0 0 0 0 4.4238 0.7632 0.6792 H 0 0 0 0 0 0 2.5039 -3.1566 -0.7025 H 0 0 0 0 0 0 0.2421 -4.9216 -2.7711 H 0 0 0 0 0 0 1.9045 -4.8785 -2.2541 H 0 0 0 0 0 0 3.4726 -10.2254 -0.0298 H 0 0 0 0 0 0 2.9430 -9.2847 1.3382 H 0 0 0 0 0 0 -0.1091 -8.1868 -0.6157 H 0 0 0 0 0 0 2.6267 -8.3473 -2.7798 H 0 0 0 0 0 0 3.7915 -8.7669 -4.9231 H 0 0 0 0 0 0 7.5791 -8.7995 -2.8909 H 0 0 0 0 0 0 6.4412 -8.3791 -0.7300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC02309656 > 15_S_14_21_17_16 > 12.9538 > 9.76863e-05 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC02309656-2159 $$$$ ZINC02309955 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.0332 1.9956 5.9512 C 0 0 0 0 0 0 -4.2947 0.7973 5.7821 O 0 0 0 0 0 0 -3.6219 0.4001 6.9690 C 0 0 0 0 0 0 -2.8510 -0.8899 6.6780 C 0 0 0 0 0 0 -2.0301 -0.6983 5.4951 N 0 0 0 0 0 0 -1.0547 -1.5164 5.0901 C 0 0 0 0 0 0 -0.7337 -2.5064 5.7459 O 0 0 0 0 0 0 -0.3814 -1.1338 3.8229 C 0 0 0 0 0 0 1.0143 -1.2598 3.5552 C 0 0 0 0 0 0 1.3226 -0.8047 2.2498 C 0 0 0 0 0 0 2.5669 -0.7818 1.6920 N 0 0 0 0 0 0 3.5382 -1.2484 2.5147 C 0 0 0 0 0 0 4.8705 -1.2794 2.0521 C 0 0 0 0 0 0 5.9158 -1.7527 2.8660 C 0 0 0 0 0 0 5.6361 -2.2052 4.1663 C 0 0 0 0 0 0 4.3131 -2.1809 4.6438 C 0 0 0 0 0 0 3.2528 -1.7098 3.8421 C 0 0 0 0 0 0 1.9949 -1.7067 4.3531 N 0 0 0 0 0 0 0.1127 -0.3977 1.6987 N 0 0 0 0 0 0 -0.8907 -0.6110 2.6530 C 0 0 0 0 0 0 -2.2362 -0.3131 2.4103 N 0 0 0 0 0 0 -0.0567 0.1458 0.3613 C 0 0 0 0 0 0 -0.1430 1.6642 0.3838 C 0 0 0 0 0 0 -1.3397 2.3185 0.0195 C 0 0 0 0 0 0 -1.4136 3.7253 0.0482 C 0 0 0 0 0 0 -0.2934 4.4836 0.4391 C 0 0 0 0 0 0 0.9029 3.8351 0.7995 C 0 0 0 0 0 0 0.9789 2.4289 0.7707 C 0 0 0 0 0 0 -0.3877 6.2052 0.4754 Cl 0 0 0 0 0 0 -5.8005 1.8824 6.7184 H 0 0 0 0 0 0 -4.3819 2.8261 6.2271 H 0 0 0 0 0 0 -5.5297 2.2555 5.0162 H 0 0 0 0 0 0 -4.3340 0.2371 7.7796 H 0 0 0 0 0 0 -2.9324 1.1836 7.2889 H 0 0 0 0 0 0 -3.5425 -1.7144 6.4991 H 0 0 0 0 0 0 -2.2329 -1.1658 7.5344 H 0 0 0 0 0 0 -2.2493 0.0971 4.9119 H 0 0 0 0 0 0 5.0907 -0.9332 1.0532 H 0 0 0 0 0 0 6.9291 -1.7684 2.4912 H 0 0 0 0 0 0 6.4320 -2.5715 4.7986 H 0 0 0 0 0 0 4.1006 -2.5305 5.6436 H 0 0 0 0 0 0 -2.5700 0.1225 1.5628 H 0 0 0 0 0 0 -2.9870 -0.5640 3.0424 H 0 0 0 0 0 0 -0.9502 -0.2912 -0.0846 H 0 0 0 0 0 0 0.7847 -0.1613 -0.2609 H 0 0 0 0 0 0 -2.2060 1.7485 -0.2820 H 0 0 0 0 0 0 -2.3294 4.2267 -0.2286 H 0 0 0 0 0 0 1.7616 4.4176 1.0997 H 0 0 0 0 0 0 1.8996 1.9365 1.0523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02309955 > 61.2377 > 0.000102245 > 1 > ZINC02309955-2160 $$$$ ZINC02310612 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 14.9513 2.6728 0.0413 C 0 0 0 0 0 0 13.9857 3.1971 -0.7297 C 0 0 0 0 0 0 12.5417 2.7457 -0.7276 C 0 0 0 0 0 0 11.6947 3.8304 -0.3799 O 0 0 0 0 0 0 10.3359 3.6095 -0.3301 C 0 0 0 0 0 0 9.5272 4.7028 0.0364 C 0 0 0 0 0 0 8.1270 4.5727 0.1141 C 0 0 0 0 0 0 7.5073 3.3394 -0.1757 C 0 0 0 0 0 0 8.3138 2.2390 -0.5441 C 0 0 0 0 0 0 9.7145 2.3701 -0.6214 C 0 0 0 0 0 0 6.0432 3.2318 -0.0877 C 0 0 0 0 0 0 5.4148 2.1311 -0.3314 N 0 0 0 0 0 0 4.0415 2.1132 -0.2317 N 0 0 0 0 0 0 3.3250 2.2108 -1.3993 C 0 0 0 0 0 0 3.7975 2.3967 -2.5251 O 0 0 0 0 0 0 1.8766 2.0994 -1.2300 C 0 0 0 0 0 0 1.2900 1.9066 -0.0379 C 0 0 0 0 0 0 -0.1265 1.8419 -0.2134 C 0 0 0 0 0 0 -1.2538 1.6629 0.6178 C 0 0 0 0 0 0 -2.5537 1.6538 0.0760 C 0 0 0 0 0 0 -2.7526 1.8233 -1.3082 C 0 0 0 0 0 0 -1.6489 2.0041 -2.1649 C 0 0 0 0 0 0 -0.3523 2.0132 -1.6224 C 0 0 0 0 0 0 0.9016 2.1678 -2.2053 N 0 0 0 0 0 0 1.1324 2.3066 -3.1794 H 0 0 0 0 0 0 -3.6181 1.4810 0.8919 F 0 0 0 0 0 0 2.1146 1.8086 1.0971 N 0 0 0 0 0 0 1.7017 1.6575 2.0056 H 0 0 0 0 0 0 3.4664 1.9036 1.0151 C 0 0 0 0 0 0 4.1231 1.8151 2.0515 O 0 0 0 0 0 0 15.9648 3.0435 -0.0088 H 0 0 0 0 0 0 14.7453 1.8693 0.7338 H 0 0 0 0 0 0 14.2262 4.0019 -1.4093 H 0 0 0 0 0 0 12.4167 1.9240 -0.0203 H 0 0 0 0 0 0 12.2982 2.3787 -1.7258 H 0 0 0 0 0 0 9.9905 5.6524 0.2614 H 0 0 0 0 0 0 7.5342 5.4297 0.3995 H 0 0 0 0 0 0 7.8630 1.2833 -0.7709 H 0 0 0 0 0 0 10.2876 1.5017 -0.9072 H 0 0 0 0 0 0 5.4833 4.1245 0.1964 H 0 0 0 0 0 0 -1.1232 1.5310 1.6800 H 0 0 0 0 0 0 -3.7577 1.8131 -1.7053 H 0 0 0 0 0 0 -1.8031 2.1337 -3.2254 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02310612 > 19.9902 > 9.05449e-05 > 1 > ZINC02310612-2161 $$$$ ZINC02310886 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 16.4196 2.4085 -0.9384 C 0 0 0 0 0 0 14.9620 1.9325 -0.9503 C 0 0 0 0 0 0 13.9695 3.0628 -0.6392 C 0 0 0 0 0 0 12.5111 2.5904 -0.6503 C 0 0 0 0 0 0 11.6785 3.7020 -0.3535 O 0 0 0 0 0 0 10.3161 3.5044 -0.3073 C 0 0 0 0 0 0 9.5206 4.6265 -0.0051 C 0 0 0 0 0 0 8.1179 4.5210 0.0641 C 0 0 0 0 0 0 7.4825 3.2836 -0.1694 C 0 0 0 0 0 0 8.2760 2.1542 -0.4730 C 0 0 0 0 0 0 9.6792 2.2610 -0.5418 C 0 0 0 0 0 0 6.0162 3.2020 -0.0918 C 0 0 0 0 0 0 5.3736 2.0993 -0.2844 N 0 0 0 0 0 0 3.9993 2.1066 -0.1989 N 0 0 0 0 0 0 3.2963 2.1505 -1.3780 C 0 0 0 0 0 0 3.7831 2.2678 -2.5069 O 0 0 0 0 0 0 1.8448 2.0693 -1.2189 C 0 0 0 0 0 0 1.2431 1.9504 -0.0247 C 0 0 0 0 0 0 -0.1723 1.8965 -0.2123 C 0 0 0 0 0 0 -1.3107 1.7794 0.6150 C 0 0 0 0 0 0 -2.6049 1.7593 0.0600 C 0 0 0 0 0 0 -2.7869 1.8557 -1.3336 C 0 0 0 0 0 0 -1.6718 1.9736 -2.1865 C 0 0 0 0 0 0 -0.3809 1.9937 -1.6309 C 0 0 0 0 0 0 0.8811 2.0982 -2.2074 N 0 0 0 0 0 0 1.1240 2.1803 -3.1850 H 0 0 0 0 0 0 -3.6801 1.6467 0.8722 F 0 0 0 0 0 0 2.0543 1.9028 1.1230 N 0 0 0 0 0 0 1.6299 1.8076 2.0338 H 0 0 0 0 0 0 3.4082 1.9738 1.0509 C 0 0 0 0 0 0 4.0527 1.9328 2.0980 O 0 0 0 0 0 0 16.6963 2.8110 0.0367 H 0 0 0 0 0 0 17.0998 1.5861 -1.1620 H 0 0 0 0 0 0 16.5872 3.1882 -1.6822 H 0 0 0 0 0 0 14.8406 1.1285 -0.2231 H 0 0 0 0 0 0 14.7324 1.5022 -1.9261 H 0 0 0 0 0 0 14.0895 3.8672 -1.3660 H 0 0 0 0 0 0 14.1975 3.4935 0.3366 H 0 0 0 0 0 0 12.3713 1.8044 0.0938 H 0 0 0 0 0 0 12.2618 2.1831 -1.6315 H 0 0 0 0 0 0 9.9959 5.5795 0.1761 H 0 0 0 0 0 0 7.5352 5.3999 0.2991 H 0 0 0 0 0 0 7.8133 1.1948 -0.6558 H 0 0 0 0 0 0 10.2428 1.3715 -0.7768 H 0 0 0 0 0 0 5.4670 4.1163 0.1393 H 0 0 0 0 0 0 -1.1930 1.7039 1.6841 H 0 0 0 0 0 0 -3.7879 1.8382 -1.7406 H 0 0 0 0 0 0 -1.8131 2.0472 -3.2541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02310886 > 21.0569 > 0.000111052 > 1 > ZINC02310886-2162 $$$$ ZINC02310963 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6123 -3.3196 0.6201 C 0 0 0 0 0 0 8.5021 -2.2676 0.6099 C 0 0 0 0 0 0 7.2630 -2.9312 0.4133 O 0 0 0 0 0 0 6.1078 -2.1784 0.3647 C 0 0 0 0 0 0 6.0830 -0.7693 0.5066 C 0 0 0 0 0 0 4.8669 -0.0652 0.4468 C 0 0 0 0 0 0 3.6525 -0.7546 0.2447 C 0 0 0 0 0 0 3.6754 -2.1575 0.1028 C 0 0 0 0 0 0 4.8956 -2.8771 0.1608 C 0 0 0 0 0 0 4.9801 -4.2483 0.0289 O 0 0 0 0 0 0 3.7891 -4.9855 -0.1991 C 0 0 0 0 0 0 2.3647 -0.0470 0.1796 C 0 0 0 0 0 0 2.2750 1.2365 0.2809 N 0 0 0 0 0 0 1.0316 1.8251 0.2160 N 0 0 0 0 0 0 0.4564 2.2069 1.4033 C 0 0 0 0 0 0 0.9138 1.9934 2.5304 O 0 0 0 0 0 0 -0.8211 2.9041 1.2588 C 0 0 0 0 0 0 -1.3855 3.1622 0.0684 C 0 0 0 0 0 0 -2.6203 3.8518 0.2707 C 0 0 0 0 0 0 -3.6439 4.3796 -0.5465 C 0 0 0 0 0 0 -4.7613 5.0203 0.0228 C 0 0 0 0 0 0 -4.8779 5.1464 1.4210 C 0 0 0 0 0 0 -3.8740 4.6306 2.2642 C 0 0 0 0 0 0 -2.7595 3.9912 1.6944 C 0 0 0 0 0 0 -1.6357 3.3964 2.2591 N 0 0 0 0 0 0 -1.3911 3.3090 3.2359 H 0 0 0 0 0 0 -5.7291 5.5176 -0.7800 F 0 0 0 0 0 0 -0.7099 2.7385 -1.0900 N 0 0 0 0 0 0 -1.1075 2.9245 -1.9988 H 0 0 0 0 0 0 0.4787 2.0852 -1.0315 C 0 0 0 0 0 0 1.0076 1.7369 -2.0862 O 0 0 0 0 0 0 9.4557 -4.0423 1.4211 H 0 0 0 0 0 0 9.6383 -3.8664 -0.3227 H 0 0 0 0 0 0 10.5883 -2.8580 0.7688 H 0 0 0 0 0 0 8.6831 -1.5516 -0.1932 H 0 0 0 0 0 0 8.4996 -1.7284 1.5585 H 0 0 0 0 0 0 6.9862 -0.2007 0.6630 H 0 0 0 0 0 0 4.8756 1.0098 0.5583 H 0 0 0 0 0 0 2.7397 -2.6713 -0.0520 H 0 0 0 0 0 0 3.0895 -4.8799 0.6311 H 0 0 0 0 0 0 3.3024 -4.6808 -1.1265 H 0 0 0 0 0 0 4.0347 -6.0436 -0.2892 H 0 0 0 0 0 0 1.4616 -0.6434 0.0385 H 0 0 0 0 0 0 -3.5735 4.2940 -1.6190 H 0 0 0 0 0 0 -5.7427 5.6416 1.8391 H 0 0 0 0 0 0 -3.9648 4.7283 3.3354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02310963 > 21.5092 > 7.77271e-05 > 1 > ZINC02310963-2163 $$$$ ZINC02312241 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.2205 4.1048 -5.0464 C 0 0 0 0 0 0 8.9591 5.4310 -4.9607 C 0 0 0 0 0 0 10.0387 5.6703 -5.8372 C 0 0 0 0 0 0 10.7436 6.8863 -5.7844 C 0 0 0 0 0 0 10.3685 7.8730 -4.8556 C 0 0 0 0 0 0 9.2926 7.6437 -3.9779 C 0 0 0 0 0 0 8.5831 6.4183 -4.0151 C 0 0 0 0 0 0 7.4759 6.1360 -3.1683 N 0 0 0 0 0 0 7.0940 6.7133 -2.0149 C 0 0 0 0 0 0 7.6705 7.6547 -1.4773 O 0 0 0 0 0 0 5.8420 6.1446 -1.3417 C 0 0 0 0 0 0 5.4101 4.4444 -1.8486 S 0 0 0 0 0 0 3.8202 4.1092 -1.1325 C 0 0 0 0 0 0 2.9887 3.1458 -1.5850 C 0 0 0 0 0 0 1.6389 2.8982 -0.9243 C 0 0 2 0 0 0 0.9353 2.7183 -1.7386 H 0 0 0 0 0 0 1.1452 4.1517 -0.1565 C 0 0 0 0 0 0 2.2721 4.9316 0.5347 C 0 0 0 0 0 0 2.0499 5.5919 1.5421 O 0 0 0 0 0 0 3.4888 4.9056 -0.0297 N 0 0 0 0 0 0 1.6393 1.6557 -0.0385 C 0 0 0 0 0 0 0.6115 0.6973 -0.1790 C 0 0 0 0 0 0 0.5962 -0.4543 0.6323 C 0 0 0 0 0 0 1.6053 -0.6555 1.5915 C 0 0 0 0 0 0 2.6304 0.2963 1.7404 C 0 0 0 0 0 0 2.6486 1.4483 0.9299 C 0 0 0 0 0 0 1.5894 -1.7618 2.3705 F 0 0 0 0 0 0 3.3078 2.3590 -2.7344 C 0 0 0 0 0 0 3.5573 1.7512 -3.6872 N 0 0 0 0 0 0 7.1788 4.2630 -5.3267 H 0 0 0 0 0 0 8.6687 3.4474 -5.7920 H 0 0 0 0 0 0 8.2512 3.5860 -4.0876 H 0 0 0 0 0 0 10.3345 4.9212 -6.5575 H 0 0 0 0 0 0 11.5698 7.0635 -6.4578 H 0 0 0 0 0 0 10.9041 8.8103 -4.8155 H 0 0 0 0 0 0 9.0269 8.4306 -3.2886 H 0 0 0 0 0 0 6.9293 5.3325 -3.4355 H 0 0 0 0 0 0 5.0087 6.8103 -1.5682 H 0 0 0 0 0 0 5.9943 6.1707 -0.2624 H 0 0 0 0 0 0 0.6904 4.8468 -0.8627 H 0 0 0 0 0 0 0.3649 3.8944 0.5612 H 0 0 0 0 0 0 4.2072 5.4595 0.4102 H 0 0 0 0 0 0 -0.1736 0.8356 -0.9085 H 0 0 0 0 0 0 -0.1893 -1.1875 0.5233 H 0 0 0 0 0 0 3.4005 0.1386 2.4810 H 0 0 0 0 0 0 3.4420 2.1683 1.0660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC02312241 > 15_R_14_21_17_16 > 12.985 > 0.000100563 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC02312241-2164 $$$$ ZINC02312242 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4598 3.7350 -2.8663 C 0 0 0 0 0 0 -1.0614 2.7569 -3.8629 C 0 0 0 0 0 0 -1.4312 3.2246 -5.1418 C 0 0 0 0 0 0 -1.9902 2.3463 -6.0876 C 0 0 0 0 0 0 -2.1866 0.9940 -5.7568 C 0 0 0 0 0 0 -1.8216 0.5186 -4.4835 C 0 0 0 0 0 0 -1.2476 1.3920 -3.5274 C 0 0 0 0 0 0 -0.8769 0.9755 -2.2191 N 0 0 0 0 0 0 -0.6504 -0.2572 -1.7304 C 0 0 0 0 0 0 -0.7504 -1.2967 -2.3761 O 0 0 0 0 0 0 -0.2455 -0.3501 -0.2568 C 0 0 0 0 0 0 0.4408 1.1904 0.4433 S 0 0 0 0 0 0 0.6006 0.9060 2.1887 C 0 0 0 0 0 0 0.6852 1.8996 3.0997 C 0 0 0 0 0 0 0.8300 1.5944 4.5848 C 0 0 1 0 0 0 0.1879 2.3095 5.1016 H 0 0 0 0 0 0 0.3071 0.1749 4.9255 C 0 0 0 0 0 0 0.6019 -0.8656 3.8362 C 0 0 0 0 0 0 0.7307 -2.0500 4.1203 O 0 0 0 0 0 0 0.6617 -0.4412 2.5650 N 0 0 0 0 0 0 2.2533 1.8100 5.0913 C 0 0 0 0 0 0 3.3623 1.2498 4.4162 C 0 0 0 0 0 0 4.6686 1.4575 4.9007 C 0 0 0 0 0 0 4.8775 2.2237 6.0618 C 0 0 0 0 0 0 3.7787 2.7815 6.7403 C 0 0 0 0 0 0 2.4711 2.5747 6.2585 C 0 0 0 0 0 0 6.1329 2.4227 6.5258 F 0 0 0 0 0 0 0.5833 3.2740 2.7218 C 0 0 0 0 0 0 0.4633 4.3826 2.4120 N 0 0 0 0 0 0 0.5270 3.3984 -2.5466 H 0 0 0 0 0 0 -0.3447 4.7274 -3.3031 H 0 0 0 0 0 0 -1.0995 3.8307 -1.9886 H 0 0 0 0 0 0 -1.2882 4.2622 -5.4069 H 0 0 0 0 0 0 -2.2709 2.7102 -7.0656 H 0 0 0 0 0 0 -2.6205 0.3175 -6.4787 H 0 0 0 0 0 0 -2.0004 -0.5228 -4.2631 H 0 0 0 0 0 0 -0.6854 1.7242 -1.5721 H 0 0 0 0 0 0 -1.1268 -0.6436 0.3144 H 0 0 0 0 0 0 0.4884 -1.1499 -0.1553 H 0 0 0 0 0 0 0.6867 -0.1659 5.8897 H 0 0 0 0 0 0 -0.7784 0.2077 5.0213 H 0 0 0 0 0 0 0.8105 -1.1431 1.8567 H 0 0 0 0 0 0 3.2256 0.6532 3.5264 H 0 0 0 0 0 0 5.5156 1.0286 4.3859 H 0 0 0 0 0 0 3.9446 3.3676 7.6322 H 0 0 0 0 0 0 1.6395 3.0091 6.7947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC02312242 > 15_S_14_21_17_16 > 12.985 > 9.69894e-05 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC02312242-2165 $$$$ ZINC02314106 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 14.9519 2.6688 0.0455 C 0 0 0 0 0 0 13.9863 3.1946 -0.7245 C 0 0 0 0 0 0 12.5424 2.7431 -0.7236 C 0 0 0 0 0 0 11.6952 3.8270 -0.3737 O 0 0 0 0 0 0 10.3365 3.6059 -0.3245 C 0 0 0 0 0 0 9.5276 4.6983 0.0442 C 0 0 0 0 0 0 8.1274 4.5680 0.1214 C 0 0 0 0 0 0 7.5079 3.3352 -0.1711 C 0 0 0 0 0 0 8.3145 2.2356 -0.5418 C 0 0 0 0 0 0 9.7152 2.3670 -0.6186 C 0 0 0 0 0 0 6.0438 3.2273 -0.0836 C 0 0 0 0 0 0 5.4155 2.1270 -0.3296 N 0 0 0 0 0 0 4.0422 2.1088 -0.2301 N 0 0 0 0 0 0 3.3257 2.2094 -1.3976 C 0 0 0 0 0 0 3.7984 2.3981 -2.5228 O 0 0 0 0 0 0 1.8774 2.0974 -1.2286 C 0 0 0 0 0 0 1.2907 1.9016 -0.0371 C 0 0 0 0 0 0 -0.1257 1.8373 -0.2129 C 0 0 0 0 0 0 -1.2529 1.6561 0.6181 C 0 0 0 0 0 0 -2.5535 1.6482 0.0763 C 0 0 0 0 0 0 -2.7521 1.8213 -1.3080 C 0 0 0 0 0 0 -1.6480 2.0043 -2.1635 C 0 0 0 0 0 0 -0.3514 2.0121 -1.6213 C 0 0 0 0 0 0 0.9024 2.1682 -2.2038 N 0 0 0 0 0 0 1.1332 2.3095 -3.1776 H 0 0 0 0 0 0 -3.9102 1.4253 1.1155 Cl 0 0 0 0 0 0 2.1152 1.8008 1.0978 N 0 0 0 0 0 0 1.7023 1.6475 2.0059 H 0 0 0 0 0 0 3.4670 1.8961 1.0160 C 0 0 0 0 0 0 4.1236 1.8051 2.0523 O 0 0 0 0 0 0 15.9654 3.0397 -0.0037 H 0 0 0 0 0 0 14.7459 1.8638 0.7362 H 0 0 0 0 0 0 14.2269 4.0009 -1.4024 H 0 0 0 0 0 0 12.4174 1.9198 -0.0181 H 0 0 0 0 0 0 12.2990 2.3782 -1.7226 H 0 0 0 0 0 0 9.9908 5.6475 0.2713 H 0 0 0 0 0 0 7.5346 5.4243 0.4085 H 0 0 0 0 0 0 7.8638 1.2804 -0.7707 H 0 0 0 0 0 0 10.2884 1.4993 -0.9062 H 0 0 0 0 0 0 5.4837 4.1193 0.2024 H 0 0 0 0 0 0 -1.1181 1.5218 1.6798 H 0 0 0 0 0 0 -3.7560 1.8126 -1.7087 H 0 0 0 0 0 0 -1.8017 2.1365 -3.2239 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02314106 > 21.1367 > 7.58396e-05 > 1 > ZINC02314106-2166 $$$$ ZINC02315845 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.9071 -3.3805 -2.6805 C 0 0 0 0 0 0 8.4712 -2.8820 -2.8834 C 0 0 0 0 0 0 8.0200 -1.9166 -1.7771 C 0 0 0 0 0 0 6.5847 -1.4164 -1.9764 C 0 0 0 0 0 0 6.2652 -0.5369 -0.9081 O 0 0 0 0 0 0 5.0096 0.0282 -0.8784 C 0 0 0 0 0 0 4.7230 0.8837 0.2039 C 0 0 0 0 0 0 3.4643 1.5040 0.3210 C 0 0 0 0 0 0 2.4695 1.2713 -0.6486 C 0 0 0 0 0 0 2.7478 0.4213 -1.7389 C 0 0 0 0 0 0 4.0076 -0.1981 -1.8549 C 0 0 0 0 0 0 1.1493 1.9033 -0.5128 C 0 0 0 0 0 0 0.0767 1.2906 -0.1282 N 0 0 0 0 0 0 0.1112 -0.0357 0.2563 N 0 0 0 0 0 0 -0.2686 -0.9752 -0.6703 C 0 0 0 0 0 0 -0.5603 -0.7510 -1.8499 O 0 0 0 0 0 0 -0.2756 -2.3490 -0.1697 C 0 0 0 0 0 0 0.0504 -2.6714 1.0920 C 0 0 0 0 0 0 -0.0501 -4.0866 1.2588 C 0 0 0 0 0 0 0.1532 -5.0106 2.3071 C 0 0 0 0 0 0 -0.0499 -6.3896 2.1015 C 0 0 0 0 0 0 -0.4609 -6.8715 0.8428 C 0 0 0 0 0 0 -0.6719 -5.9753 -0.2234 C 0 0 0 0 0 0 -0.4683 -4.6002 -0.0165 C 0 0 0 0 0 0 -0.5935 -3.5014 -0.8609 N 0 0 0 0 0 0 -0.8728 -3.4800 -1.8317 H 0 0 0 0 0 0 0.2065 -7.4937 3.3998 Cl 0 0 0 0 0 0 0.4110 -1.6325 1.9685 N 0 0 0 0 0 0 0.6564 -1.8444 2.9241 H 0 0 0 0 0 0 0.4386 -0.3342 1.5727 C 0 0 0 0 0 0 0.7656 0.5219 2.3944 O 0 0 0 0 0 0 10.6165 -2.5522 -2.6767 H 0 0 0 0 0 0 10.0107 -3.9142 -1.7352 H 0 0 0 0 0 0 10.1992 -4.0627 -3.4794 H 0 0 0 0 0 0 7.7958 -3.7379 -2.9202 H 0 0 0 0 0 0 8.3959 -2.3883 -3.8532 H 0 0 0 0 0 0 8.6945 -1.0601 -1.7396 H 0 0 0 0 0 0 8.0947 -2.4093 -0.8069 H 0 0 0 0 0 0 5.8965 -2.2632 -1.9874 H 0 0 0 0 0 0 6.5039 -0.8951 -2.9317 H 0 0 0 0 0 0 5.4784 1.0609 0.9557 H 0 0 0 0 0 0 3.2593 2.1445 1.1676 H 0 0 0 0 0 0 1.9911 0.2389 -2.4896 H 0 0 0 0 0 0 4.1789 -0.8428 -2.7031 H 0 0 0 0 0 0 1.0793 2.9654 -0.7486 H 0 0 0 0 0 0 0.4676 -4.6577 3.2766 H 0 0 0 0 0 0 -0.6130 -7.9323 0.7008 H 0 0 0 0 0 0 -0.9869 -6.3461 -1.1870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02315845 > 26.5465 > 8.05826e-05 > 1 > ZINC02315845-2167 $$$$ ZINC02315954 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.9579 -1.1582 -0.4024 C 0 0 0 0 0 0 -3.7811 -0.2399 -0.1155 C 0 0 0 0 0 0 -2.8363 -0.6348 0.8555 C 0 0 0 0 0 0 -1.7205 0.1756 1.1392 C 0 0 0 0 0 0 -1.5169 1.3970 0.4617 C 0 0 0 0 0 0 -2.4574 1.7843 -0.5165 C 0 0 0 0 0 0 -3.5830 0.9858 -0.8041 C 0 0 0 0 0 0 -4.7464 1.6132 -2.0336 S 0 0 0 0 0 0 -4.2197 2.8618 -2.6033 O 0 0 0 0 0 0 -5.1748 0.5086 -2.9012 O 0 0 0 0 0 0 -6.1076 2.0440 -1.0831 N 0 0 2 0 0 0 -6.0139 3.1861 -0.1752 C 0 0 0 0 0 0 -0.3348 2.2319 0.7560 C 0 0 0 0 0 0 -0.3921 3.5893 1.1702 C 0 0 0 0 0 0 -1.6103 4.2812 1.3895 C 0 0 0 0 0 0 -1.5988 5.6290 1.7988 C 0 0 0 0 0 0 -0.3759 6.2948 2.0029 C 0 0 0 0 0 0 0.8417 5.6159 1.7997 C 0 0 0 0 0 0 0.8401 4.2601 1.3813 C 0 0 0 0 0 0 2.0320 3.5212 1.1667 C 0 0 0 0 0 0 2.0059 2.2223 0.7923 N 0 0 0 0 0 0 0.8464 1.5907 0.5927 N 0 0 0 0 0 0 3.2395 4.1035 1.3186 N 0 0 0 0 0 0 4.5163 3.7007 1.1796 C 0 0 0 0 0 0 4.9567 2.4571 1.6839 C 0 0 0 0 0 0 6.3034 2.0703 1.5436 C 0 0 0 0 0 0 7.2186 2.9265 0.9051 C 0 0 0 0 0 0 6.7876 4.1701 0.4076 C 0 0 0 0 0 0 5.4407 4.5582 0.5467 C 0 0 0 0 0 0 8.5135 2.5571 0.7720 F 0 0 0 0 0 0 -4.8603 -1.5982 -1.3958 H 0 0 0 0 0 0 -5.0071 -1.9774 0.3155 H 0 0 0 0 0 0 -5.9047 -0.6232 -0.3536 H 0 0 0 0 0 0 -2.9534 -1.5699 1.3849 H 0 0 0 0 0 0 -0.9986 -0.1474 1.8770 H 0 0 0 0 0 0 -2.3106 2.7079 -1.0578 H 0 0 0 0 0 0 -6.5623 1.2198 -0.6974 H 0 0 0 0 0 0 -5.2916 2.9871 0.6167 H 0 0 0 0 0 0 -5.6960 4.0747 -0.7231 H 0 0 0 0 0 0 -6.9854 3.3889 0.2757 H 0 0 0 0 0 0 -2.5580 3.7846 1.2539 H 0 0 0 0 0 0 -2.5295 6.1548 1.9631 H 0 0 0 0 0 0 -0.3748 7.3275 2.3246 H 0 0 0 0 0 0 1.7640 6.1412 1.9860 H 0 0 0 0 0 0 3.1415 5.1023 1.3435 H 0 0 0 0 0 0 4.2643 1.7902 2.1772 H 0 0 0 0 0 0 6.6354 1.1163 1.9244 H 0 0 0 0 0 0 7.4942 4.8227 -0.0825 H 0 0 0 0 0 0 5.1279 5.5139 0.1534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02315954 > 23.759 > 7.62973e-05 > 1 > 11_S_8_12_37 > 11_S_8_12_37 > ZINC02315954-2168 $$$$ ZINC02315974 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9710 -6.1990 -2.5162 C 0 0 0 0 0 0 -3.2534 -4.9222 -2.1306 C 0 0 0 0 0 0 -2.7854 -4.7416 -0.8140 C 0 0 0 0 0 0 -2.1157 -3.5547 -0.4581 C 0 0 0 0 0 0 -1.8966 -2.5357 -1.4118 C 0 0 0 0 0 0 -2.3745 -2.7243 -2.7287 C 0 0 0 0 0 0 -3.0457 -3.9093 -3.0876 C 0 0 0 0 0 0 -1.2030 -1.2883 -1.0376 C 0 0 0 0 0 0 -1.4028 -0.6938 0.1542 C 0 0 0 0 0 0 -0.3056 -0.8246 -1.9866 N 0 0 0 0 0 0 0.4837 0.3052 -1.8038 N 0 0 0 0 0 0 1.4286 0.6365 -2.6911 C 0 0 0 0 0 0 1.6342 -0.0367 -3.7003 O 0 0 0 0 0 0 2.2586 1.8919 -2.4218 C 0 0 0 0 0 0 1.8908 2.7324 -0.8406 S 0 0 0 0 0 0 3.0446 4.0628 -0.9533 C 0 0 0 0 0 0 3.8609 4.2693 -1.9858 N 0 0 0 0 0 0 4.5822 5.3940 -1.6631 N 0 0 0 0 0 0 4.1548 5.7761 -0.4550 C 0 0 0 0 0 0 3.1733 4.9791 0.0259 N 0 0 0 0 0 0 2.4309 5.0782 1.2729 C 0 0 0 0 0 0 4.7105 6.9424 0.2280 C 0 0 0 0 0 0 4.8421 8.1639 -0.4669 C 0 0 0 0 0 0 5.3708 9.2978 0.1809 C 0 0 0 0 0 0 5.7749 9.2147 1.5274 C 0 0 0 0 0 0 5.6544 7.9969 2.2244 C 0 0 0 0 0 0 5.1255 6.8633 1.5759 C 0 0 0 0 0 0 -3.2551 -6.9382 -2.8762 H 0 0 0 0 0 0 -4.5016 -6.6212 -1.6623 H 0 0 0 0 0 0 -4.6997 -6.0129 -3.3057 H 0 0 0 0 0 0 -2.9352 -5.5118 -0.0714 H 0 0 0 0 0 0 -1.7564 -3.4362 0.5534 H 0 0 0 0 0 0 -2.2390 -1.9519 -3.4718 H 0 0 0 0 0 0 -3.4020 -4.0338 -4.0999 H 0 0 0 0 0 0 -2.1057 -1.1021 0.8659 H 0 0 0 0 0 0 -0.8837 0.2044 0.4496 H 0 0 0 0 0 0 -0.0919 -1.3742 -2.8137 H 0 0 0 0 0 0 0.3092 0.8533 -0.9742 H 0 0 0 0 0 0 3.3123 1.6119 -2.4430 H 0 0 0 0 0 0 2.0961 2.5875 -3.2457 H 0 0 0 0 0 0 2.8956 4.4433 2.0272 H 0 0 0 0 0 0 2.4157 6.1092 1.6262 H 0 0 0 0 0 0 1.3992 4.7590 1.1242 H 0 0 0 0 0 0 4.5379 8.2273 -1.5025 H 0 0 0 0 0 0 5.4697 10.2296 -0.3574 H 0 0 0 0 0 0 6.1835 10.0838 2.0231 H 0 0 0 0 0 0 5.9730 7.9316 3.2549 H 0 0 0 0 0 0 5.0477 5.9293 2.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02315974 > -6.84191 > 4.38978e-05 > 1 > ZINC02315974-2169 $$$$ ZINC02316308 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.6996 9.4577 1.7262 C 0 0 0 0 0 0 3.9969 8.9133 1.5350 O 0 0 0 0 0 0 4.1006 7.6666 0.9587 C 0 0 0 0 0 0 5.3975 7.1384 0.8099 C 0 0 0 0 0 0 5.5987 5.8687 0.2345 C 0 0 0 0 0 0 4.5007 5.0947 -0.1982 C 0 0 0 0 0 0 3.1974 5.6309 -0.0696 C 0 0 0 0 0 0 2.9975 6.9003 0.5087 C 0 0 0 0 0 0 4.7387 3.7445 -0.8187 C 0 0 0 0 0 0 5.7663 3.5463 -1.4650 O 0 0 0 0 0 0 3.7664 2.8462 -0.5653 N 0 0 0 0 0 0 3.6621 1.5179 -0.8450 C 0 0 0 0 0 0 4.7954 0.4445 -1.4190 S 0 0 0 0 0 0 2.4282 1.0448 -0.5476 N 0 0 0 0 0 0 1.1960 1.7518 -0.6244 N 0 0 0 0 0 0 0.7744 2.5843 0.3368 C 0 0 0 0 0 0 1.4880 2.9283 1.2760 O 0 0 0 0 0 0 -0.6342 3.0834 0.2023 C 0 0 0 0 0 0 -1.2063 3.3377 -1.0659 C 0 0 0 0 0 0 -2.5239 3.8270 -1.1705 C 0 0 0 0 0 0 -3.2910 4.0802 -0.0066 C 0 0 0 0 0 0 -2.7096 3.8405 1.2535 C 0 0 0 0 0 0 -1.3929 3.3529 1.3605 C 0 0 0 0 0 0 -4.5829 4.5573 -0.0159 O 0 0 0 0 0 0 -5.1944 4.8174 -1.2708 C 0 0 0 0 0 0 2.1843 9.6024 0.7757 H 0 0 0 0 0 0 2.0928 8.8244 2.3748 H 0 0 0 0 0 0 2.7860 10.4328 2.2055 H 0 0 0 0 0 0 6.2480 7.7161 1.1417 H 0 0 0 0 0 0 6.6042 5.4850 0.1272 H 0 0 0 0 0 0 2.3345 5.0826 -0.4154 H 0 0 0 0 0 0 1.9857 7.2661 0.5934 H 0 0 0 0 0 0 3.0135 3.2169 -0.0033 H 0 0 0 0 0 0 2.2731 0.0466 -0.6013 H 0 0 0 0 0 0 0.6195 1.4373 -1.3907 H 0 0 0 0 0 0 -0.6419 3.1755 -1.9725 H 0 0 0 0 0 0 -2.9236 4.0071 -2.1568 H 0 0 0 0 0 0 -3.2819 4.0379 2.1486 H 0 0 0 0 0 0 -0.9646 3.1853 2.3394 H 0 0 0 0 0 0 -6.2069 5.1865 -1.1076 H 0 0 0 0 0 0 -4.6512 5.5818 -1.8281 H 0 0 0 0 0 0 -5.2673 3.9117 -1.8743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02316308 > -2.42861 > 0.000108353 > 1 > ZINC02316308-2170 $$$$ ZINC02316378 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.5034 7.3552 -0.5489 C 0 0 0 0 0 0 -6.1419 6.0421 0.1560 C 0 0 0 0 0 0 -4.7033 5.5950 -0.1251 C 0 0 0 0 0 0 -4.4711 4.3781 0.5687 O 0 0 0 0 0 0 -3.2267 3.7953 0.4717 C 0 0 0 0 0 0 -3.0209 2.6093 1.2026 C 0 0 0 0 0 0 -1.7803 1.9440 1.1659 C 0 0 0 0 0 0 -0.7218 2.4483 0.3817 C 0 0 0 0 0 0 -0.9172 3.6473 -0.3429 C 0 0 0 0 0 0 -2.1586 4.3130 -0.3020 C 0 0 0 0 0 0 0.5991 1.7365 0.3689 C 0 0 0 0 0 0 1.0148 1.1372 1.3561 O 0 0 0 0 0 0 1.2595 1.7654 -0.7956 N 0 0 0 0 0 0 2.4592 1.0328 -0.9691 N 0 0 0 0 0 0 3.7247 1.5122 -0.9549 C 0 0 0 0 0 0 4.9699 0.4899 -1.3660 S 0 0 0 0 0 0 3.7396 2.8236 -0.5844 N 0 0 0 0 0 0 4.7466 3.7150 -0.4624 C 0 0 0 0 0 0 5.9418 3.5010 -0.6498 O 0 0 0 0 0 0 4.3159 5.0738 0.0095 C 0 0 0 0 0 0 5.1346 5.8193 0.8808 C 0 0 0 0 0 0 4.7054 7.0958 1.2911 C 0 0 0 0 0 0 3.4815 7.5857 0.8044 C 0 0 0 0 0 0 2.7003 6.8901 -0.0456 N 0 0 0 0 0 0 3.1235 5.6741 -0.4412 C 0 0 0 0 0 0 -6.4108 7.2608 -1.6313 H 0 0 0 0 0 0 -7.5312 7.6443 -0.3278 H 0 0 0 0 0 0 -5.8532 8.1686 -0.2254 H 0 0 0 0 0 0 -6.8317 5.2585 -0.1596 H 0 0 0 0 0 0 -6.2800 6.1575 1.2317 H 0 0 0 0 0 0 -4.0047 6.3623 0.2130 H 0 0 0 0 0 0 -4.5636 5.4510 -1.1977 H 0 0 0 0 0 0 -3.8249 2.2101 1.8040 H 0 0 0 0 0 0 -1.6419 1.0412 1.7451 H 0 0 0 0 0 0 -0.1187 4.0819 -0.9256 H 0 0 0 0 0 0 -2.2653 5.2259 -0.8679 H 0 0 0 0 0 0 0.8904 2.1349 -1.6594 H 0 0 0 0 0 0 2.2844 0.0434 -1.0968 H 0 0 0 0 0 0 2.8406 3.1757 -0.3121 H 0 0 0 0 0 0 6.0735 5.4184 1.2366 H 0 0 0 0 0 0 5.3048 7.6907 1.9649 H 0 0 0 0 0 0 3.1227 8.5602 1.1013 H 0 0 0 0 0 0 2.4708 5.1601 -1.1321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC02316378 > -30.3 > 0.000234887 > 1 > ZINC02316378-2171 $$$$ ZINC02316444 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.4543 5.9620 -1.1812 C 0 0 0 0 0 0 -6.5675 4.6791 -0.5833 O 0 0 0 0 0 0 -5.4197 3.9356 -0.4179 C 0 0 0 0 0 0 -5.5618 2.6633 0.1668 C 0 0 0 0 0 0 -4.4426 1.8348 0.3735 C 0 0 0 0 0 0 -3.1518 2.2611 -0.0014 C 0 0 0 0 0 0 -3.0052 3.5393 -0.5873 C 0 0 0 0 0 0 -4.1253 4.3684 -0.7950 C 0 0 0 0 0 0 -2.0118 1.3603 0.2434 C 0 0 0 0 0 0 -0.7124 1.6349 0.0112 C 0 0 0 0 0 0 0.3156 0.6465 0.2952 C 0 0 0 0 0 0 0.0891 -0.4920 0.7031 O 0 0 0 0 0 0 1.5341 1.1775 0.0789 N 0 0 0 0 0 0 2.7805 0.6308 0.0823 C 0 0 0 0 0 0 3.2602 -0.9608 0.1303 S 0 0 0 0 0 0 3.7350 1.5858 -0.0304 N 0 0 0 0 0 0 3.6878 2.9185 0.4691 N 0 0 0 0 0 0 3.0193 3.9048 -0.1494 C 0 0 0 0 0 0 2.2442 3.6960 -1.0810 O 0 0 0 0 0 0 3.2716 5.2980 0.3370 C 0 0 0 0 0 0 3.2187 6.3842 -0.5595 C 0 0 0 0 0 0 3.4394 7.6844 -0.0693 C 0 0 0 0 0 0 3.6924 7.8538 1.3021 C 0 0 0 0 0 0 3.7287 6.8253 2.1711 N 0 0 0 0 0 0 3.5100 5.5836 1.6974 C 0 0 0 0 0 0 -6.0555 5.8958 -2.1943 H 0 0 0 0 0 0 -7.4426 6.4170 -1.2455 H 0 0 0 0 0 0 -5.8245 6.6248 -0.5862 H 0 0 0 0 0 0 -6.5431 2.3198 0.4596 H 0 0 0 0 0 0 -4.5850 0.8637 0.8252 H 0 0 0 0 0 0 -2.0382 3.9065 -0.8924 H 0 0 0 0 0 0 -3.9633 5.3342 -1.2476 H 0 0 0 0 0 0 -2.2676 0.3881 0.6458 H 0 0 0 0 0 0 -0.4258 2.5937 -0.3916 H 0 0 0 0 0 0 1.5191 2.1487 -0.2004 H 0 0 0 0 0 0 4.6925 1.2856 -0.1577 H 0 0 0 0 0 0 4.3365 3.0507 1.2316 H 0 0 0 0 0 0 3.0168 6.2260 -1.6097 H 0 0 0 0 0 0 3.4120 8.5385 -0.7303 H 0 0 0 0 0 0 3.8667 8.8379 1.7117 H 0 0 0 0 0 0 3.5350 4.7948 2.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC02316444 > -47.0158 > 0.000105025 > 1 > ZINC02316444-2172 $$$$ ZINC02316723 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.8163 -8.8115 -1.5786 C 0 0 0 0 0 0 4.0089 -8.2676 -1.0348 O 0 0 0 0 0 0 4.0744 -6.9064 -0.8194 C 0 0 0 0 0 0 3.0093 -6.0163 -1.0990 C 0 0 0 0 0 0 3.1426 -4.6375 -0.8546 C 0 0 0 0 0 0 4.3434 -4.1165 -0.3269 C 0 0 0 0 0 0 5.4029 -5.0045 -0.0483 C 0 0 0 0 0 0 5.2811 -6.3962 -0.2898 C 0 0 0 0 0 0 6.2864 -7.3069 -0.0349 O 0 0 0 0 0 0 7.5199 -6.8302 0.4806 C 0 0 0 0 0 0 4.5314 -2.6817 -0.0455 C 0 0 0 0 0 0 3.6068 -1.7108 -0.1883 C 0 0 0 0 0 0 3.9316 -0.3280 0.1231 C 0 0 0 0 0 0 5.0433 0.0583 0.4819 O 0 0 0 0 0 0 2.8343 0.4416 -0.0070 N 0 0 0 0 0 0 2.6540 1.7893 0.0499 C 0 0 0 0 0 0 3.7658 3.0259 0.0778 S 0 0 0 0 0 0 1.3379 2.1098 0.0186 N 0 0 0 0 0 0 0.2524 1.3605 0.5557 N 0 0 0 0 0 0 -0.2744 0.2933 -0.0654 C 0 0 0 0 0 0 0.2572 -0.2339 -1.0410 O 0 0 0 0 0 0 -1.5681 -0.2307 0.4759 C 0 0 0 0 0 0 -2.5144 -0.8173 -0.3882 C 0 0 0 0 0 0 -3.7121 -1.3201 0.1525 C 0 0 0 0 0 0 -3.9157 -1.2300 1.5396 C 0 0 0 0 0 0 -3.0113 -0.6868 2.3771 N 0 0 0 0 0 0 -1.8637 -0.2133 1.8548 C 0 0 0 0 0 0 1.9633 -8.6387 -0.9211 H 0 0 0 0 0 0 2.6039 -8.3994 -2.5659 H 0 0 0 0 0 0 2.9325 -9.8894 -1.6901 H 0 0 0 0 0 0 2.0737 -6.3676 -1.5045 H 0 0 0 0 0 0 2.3065 -3.9965 -1.0858 H 0 0 0 0 0 0 6.3145 -4.5944 0.3569 H 0 0 0 0 0 0 8.2009 -7.6705 0.6147 H 0 0 0 0 0 0 7.9948 -6.1282 -0.2060 H 0 0 0 0 0 0 7.3885 -6.3549 1.4535 H 0 0 0 0 0 0 5.5168 -2.4028 0.3062 H 0 0 0 0 0 0 2.6159 -1.9537 -0.5389 H 0 0 0 0 0 0 1.9978 -0.0679 -0.2572 H 0 0 0 0 0 0 1.0907 3.0871 -0.0643 H 0 0 0 0 0 0 -0.1577 1.8242 1.3536 H 0 0 0 0 0 0 -2.3303 -0.8784 -1.4517 H 0 0 0 0 0 0 -4.4613 -1.7704 -0.4824 H 0 0 0 0 0 0 -4.8239 -1.6054 1.9877 H 0 0 0 0 0 0 -1.1650 0.1989 2.5684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC02316723 > -40.3941 > 0.000114238 > 1 > ZINC02316723-2173 $$$$ ZINC02317230 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.3164 -0.8216 -0.9497 C 0 0 0 0 0 0 -3.5312 -2.2019 -1.1696 C 0 0 0 0 0 0 -2.8816 -3.1091 -0.3188 C 0 0 0 0 0 0 -2.0744 -2.6792 0.7117 C 0 0 0 0 0 0 -1.8568 -1.3156 0.9566 C 0 0 0 0 0 0 -2.4734 -0.3677 0.0985 C 0 0 0 0 0 0 -2.2282 1.0828 0.2292 C 0 0 0 0 0 0 -1.0408 1.6954 0.4610 C 0 0 0 0 0 0 -1.0541 3.1678 0.5502 C 0 0 0 0 0 0 -2.0425 3.8650 0.3244 O 0 0 0 0 0 0 0.1117 3.7397 0.8603 N 0 0 0 0 0 0 0.3337 5.1750 0.9602 C 0 0 0 0 0 0 1.8168 5.4828 1.2130 C 0 0 0 0 0 0 2.0904 6.9874 1.3339 C 0 0 0 0 0 0 3.4714 7.1943 1.5455 O 0 0 0 0 0 0 0.1103 0.8827 0.5091 N 0 0 0 0 0 0 1.1607 0.8826 1.3439 C 0 0 0 0 0 0 1.4451 1.7817 2.1308 O 0 0 0 0 0 0 1.9771 -0.3424 1.2750 C 0 0 0 0 0 0 3.1522 -0.6727 1.9003 C 0 0 0 0 0 0 3.4704 -2.0040 1.5043 C 0 0 0 0 0 0 2.4560 -2.3696 0.6712 C 0 0 0 0 0 0 1.5413 -1.3841 0.5025 O 0 0 0 0 0 0 2.2925 -4.0643 -0.1748 Br 0 0 0 0 0 0 -1.5686 -3.7497 1.3737 O 0 0 0 0 0 0 -2.0717 -4.8815 0.7107 C 0 0 0 0 0 0 -2.9090 -4.4654 -0.3385 O 0 0 0 0 0 0 -3.7906 -0.1057 -1.6061 H 0 0 0 0 0 0 -4.1633 -2.5512 -1.9724 H 0 0 0 0 0 0 -1.2315 -1.0146 1.7834 H 0 0 0 0 0 0 -3.1220 1.6885 0.1434 H 0 0 0 0 0 0 0.8445 3.1181 1.1935 H 0 0 0 0 0 0 0.0005 5.6579 0.0397 H 0 0 0 0 0 0 -0.2799 5.5730 1.7701 H 0 0 0 0 0 0 2.1446 4.9815 2.1254 H 0 0 0 0 0 0 2.4184 5.0709 0.4013 H 0 0 0 0 0 0 1.7813 7.5084 0.4264 H 0 0 0 0 0 0 1.5275 7.4139 2.1656 H 0 0 0 0 0 0 3.6367 8.1218 1.6344 H 0 0 0 0 0 0 0.0269 0.0238 -0.0152 H 0 0 0 0 0 0 3.7023 -0.0277 2.5710 H 0 0 0 0 0 0 4.3145 -2.6127 1.7936 H 0 0 0 0 0 0 -1.2427 -5.4650 0.3072 H 0 0 0 0 0 0 -2.6384 -5.4961 1.4112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02317230 > -2.49067 > 0.000103631 > 1 > ZINC02317230-2174 $$$$ ZINC02318182 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.0660 -8.4420 -0.0443 C 0 0 0 0 0 0 3.8532 -7.1624 0.5330 O 0 0 0 0 0 0 3.3414 -6.1630 -0.2660 C 0 0 0 0 0 0 2.9897 -6.3351 -1.6271 C 0 0 0 0 0 0 2.4636 -5.2586 -2.3651 C 0 0 0 0 0 0 2.2866 -4.0023 -1.7576 C 0 0 0 0 0 0 2.6411 -3.8065 -0.4068 C 0 0 0 0 0 0 3.1606 -4.8985 0.3311 C 0 0 0 0 0 0 2.4168 -2.5115 0.1379 N 0 0 0 0 0 0 2.8892 -1.9573 1.2697 C 0 0 0 0 0 0 3.6523 -2.5148 2.0528 O 0 0 0 0 0 0 2.4578 -0.5206 1.5802 C 0 0 0 0 0 0 1.1851 0.1687 0.4661 S 0 0 0 0 0 0 1.0335 1.8858 0.8958 C 0 0 0 0 0 0 0.4677 2.8086 0.0872 C 0 0 0 0 0 0 0.3575 4.2669 0.5152 C 0 0 2 0 0 0 0.5961 4.8517 -0.3742 H 0 0 0 0 0 0 1.4132 4.6189 1.5953 C 0 0 0 0 0 0 1.6615 3.4853 2.5992 C 0 0 0 0 0 0 2.0192 3.7290 3.7451 O 0 0 0 0 0 0 1.5221 2.2241 2.1638 N 0 0 0 0 0 0 -1.0540 4.6494 0.9589 C 0 0 0 0 0 0 -1.7884 3.8227 1.8410 C 0 0 0 0 0 0 -3.0875 4.1872 2.2448 C 0 0 0 0 0 0 -3.6632 5.3818 1.7728 C 0 0 0 0 0 0 -2.9363 6.2127 0.8994 C 0 0 0 0 0 0 -1.6376 5.8509 0.4952 C 0 0 0 0 0 0 -0.9514 6.6660 -0.3403 F 0 0 0 0 0 0 0.0001 2.4734 -1.2211 C 0 0 0 0 0 0 -0.3512 2.1890 -2.2866 N 0 0 0 0 0 0 4.7775 -8.3937 -0.8698 H 0 0 0 0 0 0 4.4809 -9.1114 0.7091 H 0 0 0 0 0 0 3.1314 -8.8810 -0.3961 H 0 0 0 0 0 0 3.1100 -7.2839 -2.1271 H 0 0 0 0 0 0 2.1942 -5.3984 -3.4018 H 0 0 0 0 0 0 1.8804 -3.1905 -2.3438 H 0 0 0 0 0 0 3.4257 -4.7976 1.3725 H 0 0 0 0 0 0 1.8417 -1.8976 -0.4191 H 0 0 0 0 0 0 3.3468 0.1096 1.5387 H 0 0 0 0 0 0 2.0904 -0.4955 2.6062 H 0 0 0 0 0 0 1.1541 5.5414 2.1169 H 0 0 0 0 0 0 2.3716 4.8051 1.1099 H 0 0 0 0 0 0 1.7405 1.4900 2.8192 H 0 0 0 0 0 0 -1.3631 2.9057 2.2211 H 0 0 0 0 0 0 -3.6426 3.5510 2.9199 H 0 0 0 0 0 0 -4.6595 5.6631 2.0823 H 0 0 0 0 0 0 -3.3711 7.1323 0.5368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC02318182 > 16_R_15_22_18_17 > 23.487 > 0.000109515 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC02318182-2175 $$$$ ZINC02318183 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7091 12.2335 5.1976 C 0 0 0 0 0 0 -2.8257 11.1990 4.7913 O 0 0 0 0 0 0 -3.2192 10.3720 3.7614 C 0 0 0 0 0 0 -4.4638 10.4726 3.0927 C 0 0 0 0 0 0 -4.7867 9.5766 2.0567 C 0 0 0 0 0 0 -3.8738 8.5772 1.6743 C 0 0 0 0 0 0 -2.6245 8.4679 2.3184 C 0 0 0 0 0 0 -2.3120 9.3667 3.3679 C 0 0 0 0 0 0 -1.7673 7.4202 1.8826 N 0 0 0 0 0 0 -0.4509 7.2440 2.1013 C 0 0 0 0 0 0 0.2696 8.0258 2.7162 O 0 0 0 0 0 0 0.1723 5.9834 1.5035 C 0 0 0 0 0 0 -0.2632 4.4749 2.4275 S 0 0 0 0 0 0 -0.4995 3.2349 1.1859 C 0 0 0 0 0 0 -1.4413 3.2708 0.2186 C 0 0 0 0 0 0 -1.5828 2.1337 -0.7839 C 0 0 1 0 0 0 -1.7380 2.6134 -1.7509 H 0 0 0 0 0 0 -0.2758 1.3033 -0.8909 C 0 0 0 0 0 0 0.4790 1.1562 0.4385 C 0 0 0 0 0 0 1.1936 0.1828 0.6453 O 0 0 0 0 0 0 0.3680 2.1501 1.3327 N 0 0 0 0 0 0 -2.7968 1.2525 -0.4953 C 0 0 0 0 0 0 -3.0019 0.7044 0.7922 C 0 0 0 0 0 0 -4.1231 -0.1073 1.0514 C 0 0 0 0 0 0 -5.0484 -0.3794 0.0261 C 0 0 0 0 0 0 -4.8493 0.1600 -1.2589 C 0 0 0 0 0 0 -3.7291 0.9710 -1.5205 C 0 0 0 0 0 0 -3.5544 1.4804 -2.7628 F 0 0 0 0 0 0 -2.3201 4.3866 0.0836 C 0 0 0 0 0 0 -2.9593 5.3511 0.0194 N 0 0 0 0 0 0 -3.2504 12.7997 6.0080 H 0 0 0 0 0 0 -3.9099 12.9294 4.3819 H 0 0 0 0 0 0 -4.6512 11.8294 5.5701 H 0 0 0 0 0 0 -5.1900 11.2251 3.3586 H 0 0 0 0 0 0 -5.7393 9.6554 1.5537 H 0 0 0 0 0 0 -4.1412 7.8967 0.8776 H 0 0 0 0 0 0 -1.3758 9.3027 3.9010 H 0 0 0 0 0 0 -2.2144 6.7321 1.2861 H 0 0 0 0 0 0 1.2580 6.0864 1.5063 H 0 0 0 0 0 0 -0.1215 5.9016 0.4583 H 0 0 0 0 0 0 -0.4646 0.3236 -1.3320 H 0 0 0 0 0 0 0.4125 1.8101 -1.5679 H 0 0 0 0 0 0 0.9241 2.0900 2.1738 H 0 0 0 0 0 0 -2.3005 0.8958 1.5912 H 0 0 0 0 0 0 -4.2721 -0.5246 2.0375 H 0 0 0 0 0 0 -5.9085 -1.0030 0.2234 H 0 0 0 0 0 0 -5.5548 -0.0471 -2.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC02318183 > 16_S_15_22_18_17 > 21.1604 > 0.000109727 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC02318183-2176 $$$$ ZINC02318997 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6097 5.0612 1.3592 C 0 0 0 0 0 0 3.2252 5.0019 0.0425 N 0 0 0 0 0 0 4.1662 5.8064 -0.5028 C 0 0 0 0 0 0 4.4672 5.4667 -1.7607 N 0 0 0 0 0 0 3.7013 4.3634 -2.0525 N 0 0 0 0 0 0 2.9875 4.1259 -0.9529 C 0 0 0 0 0 0 1.8303 2.8052 -0.7777 S 0 0 0 0 0 0 2.0571 2.0007 -2.4034 C 0 0 0 0 0 0 1.1977 0.7568 -2.6303 C 0 0 0 0 0 0 1.3331 0.0887 -3.6546 O 0 0 0 0 0 0 0.3042 0.4297 -1.6899 N 0 0 0 0 0 0 -0.5066 -0.6905 -1.8330 N 0 0 0 0 0 0 -1.3704 -1.1370 -0.8453 C 0 0 0 0 0 0 -1.5098 -0.5362 0.3519 C 0 0 0 0 0 0 -2.0992 -2.3743 -1.1849 C 0 0 0 0 0 0 -2.6320 -2.5626 -2.4795 C 0 0 0 0 0 0 -3.3382 -3.7369 -2.8062 C 0 0 0 0 0 0 -3.5302 -4.7511 -1.8365 C 0 0 0 0 0 0 -3.0051 -4.5584 -0.5445 C 0 0 0 0 0 0 -2.3003 -3.3837 -0.2188 C 0 0 0 0 0 0 -4.2056 -5.9293 -2.0669 O 0 0 0 0 0 0 -4.7356 -6.1541 -3.3648 C 0 0 0 0 0 0 4.8030 6.9394 0.1652 C 0 0 0 0 0 0 4.8838 8.1853 -0.4932 C 0 0 0 0 0 0 5.4900 9.2875 0.1413 C 0 0 0 0 0 0 6.0227 9.1482 1.4374 C 0 0 0 0 0 0 5.9532 7.9058 2.0970 C 0 0 0 0 0 0 5.3469 6.8039 1.4619 C 0 0 0 0 0 0 3.1368 4.3930 2.0402 H 0 0 0 0 0 0 2.6442 6.0780 1.7503 H 0 0 0 0 0 0 1.5640 4.7591 1.3010 H 0 0 0 0 0 0 3.1032 1.7156 -2.5198 H 0 0 0 0 0 0 1.8310 2.7164 -3.1944 H 0 0 0 0 0 0 0.1891 0.9711 -0.8455 H 0 0 0 0 0 0 -0.3391 -1.2413 -2.6699 H 0 0 0 0 0 0 -2.1879 -0.9306 1.0948 H 0 0 0 0 0 0 -0.9643 0.3544 0.6217 H 0 0 0 0 0 0 -2.5128 -1.7965 -3.2317 H 0 0 0 0 0 0 -3.7262 -3.8322 -3.8083 H 0 0 0 0 0 0 -3.1445 -5.3238 0.2046 H 0 0 0 0 0 0 -1.9021 -3.2690 0.7783 H 0 0 0 0 0 0 -5.4783 -5.3997 -3.6281 H 0 0 0 0 0 0 -3.9487 -6.1670 -4.1202 H 0 0 0 0 0 0 -5.2302 -7.1250 -3.3882 H 0 0 0 0 0 0 4.4807 8.2919 -1.4907 H 0 0 0 0 0 0 5.5493 10.2382 -0.3690 H 0 0 0 0 0 0 6.4905 9.9930 1.9226 H 0 0 0 0 0 0 6.3703 7.7974 3.0880 H 0 0 0 0 0 0 5.3084 5.8508 1.9687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02318997 > -5.87893 > 0.000111847 > 1 > ZINC02318997-2177 $$$$ ZINC02320555 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.5126 6.3318 -5.6149 C 0 0 0 0 0 0 9.9937 5.0985 -6.0903 O 0 0 0 0 0 0 8.7552 4.6984 -5.6398 C 0 0 0 0 0 0 8.2783 3.4574 -6.1033 C 0 0 0 0 0 0 7.0234 2.9677 -5.6952 C 0 0 0 0 0 0 6.2196 3.7163 -4.8138 C 0 0 0 0 0 0 6.6900 4.9619 -4.3445 C 0 0 0 0 0 0 7.9463 5.4499 -4.7527 C 0 0 0 0 0 0 5.0253 3.2142 -4.4475 N 0 0 0 0 0 0 3.9659 3.8639 -3.6800 C 0 0 1 0 0 0 4.4225 4.4579 -2.8869 H 0 0 0 0 0 0 3.1221 4.7976 -4.5673 C 0 0 0 0 0 0 2.2807 4.0187 -5.5946 C 0 0 0 0 0 0 1.3922 2.9684 -4.9073 C 0 0 0 0 0 0 2.2275 2.0134 -4.0401 C 0 0 0 0 0 0 3.0806 2.7907 -3.0188 C 0 0 1 0 0 0 2.4099 3.2738 -2.3050 H 0 0 0 0 0 0 3.9728 1.8788 -2.3127 N 0 0 2 0 0 0 4.1910 2.1153 -0.6320 S 0 0 0 0 0 0 4.3030 3.5635 -0.4040 O 0 0 0 0 0 0 5.2529 1.1937 -0.2094 O 0 0 0 0 0 0 2.6356 1.5421 0.0466 C 0 0 0 0 0 0 1.9028 2.3653 0.9241 C 0 0 0 0 0 0 0.6660 1.9152 1.4306 C 0 0 0 0 0 0 0.1681 0.6507 1.0549 C 0 0 0 0 0 0 0.9034 -0.1668 0.1726 C 0 0 0 0 0 0 2.1404 0.2801 -0.3355 C 0 0 0 0 0 0 -1.3459 0.1048 1.6723 Cl 0 0 0 0 0 0 9.8780 7.1699 -5.9061 H 0 0 0 0 0 0 10.6276 6.3243 -4.5301 H 0 0 0 0 0 0 11.4982 6.4987 -6.0492 H 0 0 0 0 0 0 8.8860 2.8741 -6.7790 H 0 0 0 0 0 0 6.6903 2.0108 -6.0682 H 0 0 0 0 0 0 6.1028 5.5622 -3.6670 H 0 0 0 0 0 0 8.2657 6.4056 -4.3679 H 0 0 0 0 0 0 4.7303 2.3713 -4.9198 H 0 0 0 0 0 0 3.7631 5.5184 -5.0765 H 0 0 0 0 0 0 2.4570 5.3843 -3.9322 H 0 0 0 0 0 0 2.9396 3.5322 -6.3151 H 0 0 0 0 0 0 1.6627 4.7113 -6.1669 H 0 0 0 0 0 0 0.8375 2.4019 -5.6562 H 0 0 0 0 0 0 0.6476 3.4688 -4.2867 H 0 0 0 0 0 0 2.8655 1.4074 -4.6842 H 0 0 0 0 0 0 1.5693 1.3159 -3.5205 H 0 0 0 0 0 0 4.8915 1.9899 -2.7504 H 0 0 0 0 0 0 2.2931 3.3337 1.2022 H 0 0 0 0 0 0 0.0981 2.5382 2.1062 H 0 0 0 0 0 0 0.5177 -1.1346 -0.1130 H 0 0 0 0 0 0 2.7166 -0.3316 -1.0148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02320555 > 10_S_9_16_12_11 > 16_R_18_10_15_17 > -29.3755 > 6.98112e-05 > 1 > 10_S_9_16_12_11 > 16_R_18_10_15_17 > 18_R_19_16_45 > 10_S_9_16_12_11 > 16_R_18_10_15_17 > 18_R_19_16_45 > ZINC02320555-2178 $$$$ ZINC02321050 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.1613 -2.6857 -2.8843 C 0 0 0 0 0 0 -3.3621 -2.4403 -1.9630 C 0 0 0 0 0 0 -3.5450 -3.5664 -0.9547 C 0 0 0 0 0 0 -4.1673 -4.7534 -1.3979 C 0 0 0 0 0 0 -4.3627 -5.8338 -0.5195 C 0 0 0 0 0 0 -3.9293 -5.7362 0.8136 C 0 0 0 0 0 0 -3.3066 -4.5587 1.2664 C 0 0 0 0 0 0 -3.1177 -3.4568 0.3959 C 0 0 0 0 0 0 -2.4662 -2.2663 0.8283 N 0 0 0 0 0 0 -2.4731 -1.7182 2.0588 C 0 0 0 0 0 0 -3.0466 -2.1991 3.0338 O 0 0 0 0 0 0 -1.7218 -0.4004 2.2299 C 0 0 0 0 0 0 -2.6887 1.0320 1.6540 S 0 0 0 0 0 0 -1.4789 2.1969 1.0953 C 0 0 0 0 0 0 -0.6144 1.9889 0.0795 C 0 0 0 0 0 0 0.3682 3.0685 -0.3518 C 0 0 2 0 0 0 1.3142 2.5530 -0.5207 H 0 0 0 0 0 0 0.6081 4.1041 0.7795 C 0 0 0 0 0 0 -0.6359 4.3960 1.6320 C 0 0 0 0 0 0 -0.7685 5.4780 2.1912 O 0 0 0 0 0 0 -1.5358 3.4122 1.7812 N 0 0 0 0 0 0 -0.0443 3.7381 -1.6615 C 0 0 0 0 0 0 -1.3437 4.2729 -1.8210 C 0 0 0 0 0 0 -1.7179 4.8886 -3.0310 C 0 0 0 0 0 0 -0.7966 4.9762 -4.0916 C 0 0 0 0 0 0 0.4998 4.4489 -3.9392 C 0 0 0 0 0 0 0.8763 3.8338 -2.7305 C 0 0 0 0 0 0 2.1277 3.3328 -2.6027 F 0 0 0 0 0 0 -0.5762 0.7400 -0.6083 C 0 0 0 0 0 0 -0.5894 -0.3187 -1.0769 N 0 0 0 0 0 0 -1.2380 -2.7774 -2.3117 H 0 0 0 0 0 0 -2.2853 -3.6024 -3.4611 H 0 0 0 0 0 0 -2.0347 -1.8627 -3.5878 H 0 0 0 0 0 0 -4.2689 -2.3644 -2.5643 H 0 0 0 0 0 0 -3.2669 -1.4750 -1.4671 H 0 0 0 0 0 0 -4.4968 -4.8399 -2.4231 H 0 0 0 0 0 0 -4.8401 -6.7378 -0.8691 H 0 0 0 0 0 0 -4.0704 -6.5650 1.4918 H 0 0 0 0 0 0 -2.9722 -4.5228 2.2926 H 0 0 0 0 0 0 -2.0077 -1.7363 0.0983 H 0 0 0 0 0 0 -0.7634 -0.4677 1.7188 H 0 0 0 0 0 0 -1.4913 -0.2569 3.2860 H 0 0 0 0 0 0 1.3539 3.7091 1.4698 H 0 0 0 0 0 0 1.0252 5.0316 0.3846 H 0 0 0 0 0 0 -2.3140 3.5768 2.4037 H 0 0 0 0 0 0 -2.0636 4.2215 -1.0172 H 0 0 0 0 0 0 -2.7122 5.2975 -3.1447 H 0 0 0 0 0 0 -1.0819 5.4496 -5.0200 H 0 0 0 0 0 0 1.2116 4.5152 -4.7487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC02321050 > 16_R_15_22_18_17 > 15.7128 > 0.0001542 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC02321050-2179 $$$$ ZINC02321051 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2158 7.3870 2.7443 C 0 0 0 0 0 0 -0.6845 7.7070 4.1701 C 0 0 0 0 0 0 -1.8650 8.6714 4.1985 C 0 0 0 0 0 0 -1.6158 10.0361 4.4576 C 0 0 0 0 0 0 -2.6749 10.9606 4.5025 C 0 0 0 0 0 0 -3.9936 10.5254 4.2833 C 0 0 0 0 0 0 -4.2539 9.1680 4.0189 C 0 0 0 0 0 0 -3.1955 8.2277 3.9797 C 0 0 0 0 0 0 -3.3941 6.8520 3.6845 N 0 0 0 0 0 0 -4.5099 6.1021 3.7032 C 0 0 0 0 0 0 -5.6280 6.5115 4.0027 O 0 0 0 0 0 0 -4.3464 4.6334 3.3037 C 0 0 0 0 0 0 -2.6578 3.9792 3.5278 S 0 0 0 0 0 0 -2.5553 2.5770 2.4502 C 0 0 0 0 0 0 -1.4482 2.2557 1.7474 C 0 0 0 0 0 0 -1.4248 1.0396 0.8311 C 0 0 1 0 0 0 -0.4493 0.5766 0.9844 H 0 0 0 0 0 0 -2.4975 -0.0029 1.2428 C 0 0 0 0 0 0 -3.7994 0.6192 1.7673 C 0 0 0 0 0 0 -4.8635 0.0207 1.6676 O 0 0 0 0 0 0 -3.7227 1.8083 2.3834 N 0 0 0 0 0 0 -1.5390 1.4184 -0.6449 C 0 0 0 0 0 0 -2.5620 2.2863 -1.0929 C 0 0 0 0 0 0 -2.6602 2.6302 -2.4551 C 0 0 0 0 0 0 -1.7381 2.1085 -3.3817 C 0 0 0 0 0 0 -0.7200 1.2401 -2.9443 C 0 0 0 0 0 0 -0.6205 0.8942 -1.5836 C 0 0 0 0 0 0 0.3628 0.0541 -1.1831 F 0 0 0 0 0 0 -0.2497 3.0280 1.8493 C 0 0 0 0 0 0 0.7003 3.6822 1.9467 N 0 0 0 0 0 0 0.6308 6.6993 2.7584 H 0 0 0 0 0 0 -1.0039 6.9252 2.1502 H 0 0 0 0 0 0 0.1022 8.2921 2.2259 H 0 0 0 0 0 0 0.1448 8.1399 4.7311 H 0 0 0 0 0 0 -0.9419 6.7899 4.7012 H 0 0 0 0 0 0 -0.6061 10.3824 4.6244 H 0 0 0 0 0 0 -2.4756 12.0035 4.7028 H 0 0 0 0 0 0 -4.8092 11.2331 4.3125 H 0 0 0 0 0 0 -5.2772 8.8754 3.8398 H 0 0 0 0 0 0 -2.5493 6.3409 3.4800 H 0 0 0 0 0 0 -4.6289 4.5470 2.2542 H 0 0 0 0 0 0 -5.0475 4.0281 3.8790 H 0 0 0 0 0 0 -2.7075 -0.6976 0.4284 H 0 0 0 0 0 0 -2.1072 -0.6082 2.0614 H 0 0 0 0 0 0 -4.5641 2.1503 2.8212 H 0 0 0 0 0 0 -3.2838 2.6917 -0.3997 H 0 0 0 0 0 0 -3.4456 3.2927 -2.7909 H 0 0 0 0 0 0 -1.8123 2.3706 -4.4273 H 0 0 0 0 0 0 -0.0115 0.8341 -3.6511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 M END > ZINC02321051 > 16_S_15_22_18_17 > 16.513 > 7.14803e-05 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC02321051-2180 $$$$ ZINC02322236 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1904 -2.6429 -0.9134 C 0 0 0 0 0 0 0.9489 -2.1443 -0.2282 O 0 0 0 0 0 0 1.0825 -0.7798 -0.0964 C 0 0 0 0 0 0 2.2295 -0.3126 0.5736 C 0 0 0 0 0 0 2.4495 1.0658 0.7543 C 0 0 0 0 0 0 1.5222 2.0074 0.2586 C 0 0 0 0 0 0 0.3667 1.5449 -0.4040 C 0 0 0 0 0 0 0.1476 0.1655 -0.5850 C 0 0 0 0 0 0 1.6851 3.3343 0.4295 N 0 0 0 0 0 0 2.7538 4.1986 0.3871 C 0 0 0 0 0 0 2.4038 5.4647 0.5003 N 0 0 0 0 0 0 3.4527 6.2801 0.4393 C 0 0 0 0 0 0 4.7314 5.9473 0.2971 N 0 0 0 0 0 0 4.8860 4.6456 0.2044 C 0 0 0 0 0 0 3.9723 3.7005 0.2351 N 0 0 0 0 0 0 6.1681 4.2235 0.0595 N 0 0 0 0 0 0 3.1523 7.7604 0.5114 C 0 0 0 0 0 0 2.7712 8.3847 -1.1515 S 0 0 0 0 0 0 2.9141 10.1016 -0.8220 C 0 0 0 0 0 0 3.4871 10.9426 -1.6877 N 0 0 0 0 0 0 3.4499 12.2383 -1.1860 C 0 0 0 0 0 0 3.9598 13.3977 -1.8080 C 0 0 0 0 0 0 3.8626 14.6620 -1.1940 C 0 0 0 0 0 0 3.2468 14.7875 0.0659 C 0 0 0 0 0 0 2.7279 13.6497 0.7122 C 0 0 0 0 0 0 2.8311 12.3915 0.0897 C 0 0 0 0 0 0 2.2741 10.8238 0.6638 S 0 0 0 0 0 0 -1.1146 -2.3635 -0.4058 H 0 0 0 0 0 0 -0.2219 -2.2890 -1.9447 H 0 0 0 0 0 0 -0.1458 -3.7316 -0.9402 H 0 0 0 0 0 0 2.9499 -1.0210 0.9544 H 0 0 0 0 0 0 3.3371 1.3902 1.2775 H 0 0 0 0 0 0 -0.3615 2.2438 -0.7884 H 0 0 0 0 0 0 -0.7475 -0.1408 -1.1031 H 0 0 0 0 0 0 0.8273 3.8585 0.4305 H 0 0 0 0 0 0 6.2830 3.2817 -0.2753 H 0 0 0 0 0 0 6.8291 4.9200 -0.2395 H 0 0 0 0 0 0 2.3109 7.9370 1.1818 H 0 0 0 0 0 0 4.0155 8.2899 0.9168 H 0 0 0 0 0 0 4.4311 13.2992 -2.7740 H 0 0 0 0 0 0 4.2608 15.5357 -1.6913 H 0 0 0 0 0 0 3.1727 15.7601 0.5349 H 0 0 0 0 0 0 2.2522 13.7368 1.6783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC02322236 > -219.764 > 4.65587e-05 > 1 > ZINC02322236-2181 $$$$ ZINC02323580 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.4285 4.1702 2.9345 C 0 0 0 0 0 0 7.4033 3.6963 1.4738 C 0 0 0 0 0 0 8.5910 2.7767 1.1533 C 0 0 0 0 0 0 6.0771 3.0348 1.1250 C 0 0 0 0 0 0 5.2440 3.6002 0.1364 C 0 0 0 0 0 0 4.0174 2.9934 -0.1940 C 0 0 0 0 0 0 3.6123 1.8086 0.4613 C 0 0 0 0 0 0 4.4426 1.2439 1.4556 C 0 0 0 0 0 0 5.6682 1.8543 1.7826 C 0 0 0 0 0 0 2.3625 1.1920 0.1299 N 0 0 0 0 0 0 1.2737 1.6049 0.8489 C 0 0 0 0 0 0 1.3793 2.4642 1.7315 O 0 0 0 0 0 0 -0.0294 0.9929 0.5383 C 0 0 0 0 0 0 -1.1359 1.3711 1.2275 C 0 0 0 0 0 0 -2.4366 0.9053 1.0815 N 0 0 0 0 0 0 -3.4992 1.4423 1.7988 N 0 0 0 0 0 0 -4.7639 1.1447 1.4747 C 0 0 0 0 0 0 -5.0464 0.3733 0.5579 O 0 0 0 0 0 0 -5.8240 1.7470 2.3515 C 0 0 0 0 0 0 -5.6661 3.0379 2.9107 C 0 0 0 0 0 0 -6.6780 3.5914 3.7203 C 0 0 0 0 0 0 -7.8581 2.8653 3.9698 C 0 0 0 0 0 0 -8.0304 1.5882 3.4033 C 0 0 0 0 0 0 -7.0193 1.0346 2.5935 C 0 0 0 0 0 0 -0.0584 -0.0150 -0.5263 C 0 0 0 0 0 0 -1.0695 -0.6106 -0.9002 O 0 0 0 0 0 0 1.1047 -0.2913 -1.1196 N 0 0 0 0 0 0 2.3205 0.2416 -0.8673 C 0 0 0 0 0 0 3.5942 -0.3208 -1.7918 S 0 0 0 0 0 0 6.6051 4.8567 3.1345 H 0 0 0 0 0 0 7.3413 3.3368 3.6316 H 0 0 0 0 0 0 8.3567 4.6951 3.1615 H 0 0 0 0 0 0 7.5068 4.5834 0.8470 H 0 0 0 0 0 0 8.5838 2.4846 0.1025 H 0 0 0 0 0 0 9.5398 3.2768 1.3489 H 0 0 0 0 0 0 8.5690 1.8647 1.7499 H 0 0 0 0 0 0 5.5411 4.5034 -0.3760 H 0 0 0 0 0 0 3.3927 3.4399 -0.9535 H 0 0 0 0 0 0 4.1465 0.3411 1.9690 H 0 0 0 0 0 0 6.2951 1.4105 2.5417 H 0 0 0 0 0 0 -1.0501 2.1188 2.0053 H 0 0 0 0 0 0 -2.6930 0.2365 0.3523 H 0 0 0 0 0 0 -3.2723 2.0187 2.5945 H 0 0 0 0 0 0 -4.7776 3.6202 2.7147 H 0 0 0 0 0 0 -6.5531 4.5772 4.1449 H 0 0 0 0 0 0 -8.6352 3.2911 4.5882 H 0 0 0 0 0 0 -8.9397 1.0335 3.5854 H 0 0 0 0 0 0 -7.1601 0.0562 2.1543 H 0 0 0 0 0 0 1.0716 -0.9862 -1.8497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 M END > ZINC02323580 > 22.8997 > 8.69393e-05 > 1 > ZINC02323580-2182 $$$$ ZINC02324161 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.1689 5.0674 2.4517 C 0 0 0 0 0 0 2.7818 5.7029 1.1066 C 0 0 0 0 0 0 3.3808 5.0186 -0.0340 N 0 0 0 0 0 0 4.4134 5.4015 -0.8216 C 0 0 0 0 0 0 4.6553 4.5388 -1.8138 N 0 0 0 0 0 0 3.7355 3.5283 -1.6736 N 0 0 0 0 0 0 3.0005 3.8612 -0.6131 C 0 0 0 0 0 0 1.6394 2.9125 -0.0097 S 0 0 0 0 0 0 1.7596 1.4778 -1.1358 C 0 0 0 0 0 0 0.7240 0.3805 -0.8899 C 0 0 0 0 0 0 0.7629 -0.6652 -1.5370 O 0 0 0 0 0 0 -0.2143 0.5979 0.0388 N 0 0 0 0 0 0 -1.1834 -0.3604 0.3129 N 0 0 0 0 0 0 -2.0825 -0.2551 1.3625 C 0 0 0 0 0 0 -2.1107 0.7836 2.2193 C 0 0 0 0 0 0 -2.9872 -1.4111 1.5110 C 0 0 0 0 0 0 -3.5690 -2.0182 0.3738 C 0 0 0 0 0 0 -4.4429 -3.1146 0.5135 C 0 0 0 0 0 0 -4.7480 -3.6136 1.7926 C 0 0 0 0 0 0 -4.1809 -3.0144 2.9316 C 0 0 0 0 0 0 -3.3080 -1.9173 2.7914 C 0 0 0 0 0 0 -5.5875 -4.6664 1.9273 F 0 0 0 0 0 0 5.1913 6.6283 -0.6681 C 0 0 0 0 0 0 5.3244 7.5113 -1.7592 C 0 0 0 0 0 0 6.0648 8.7030 -1.6290 C 0 0 0 0 0 0 6.6892 9.0271 -0.3988 C 0 0 0 0 0 0 6.5592 8.1354 0.6843 C 0 0 0 0 0 0 5.8204 6.9436 0.5539 C 0 0 0 0 0 0 7.4291 10.1678 -0.1803 O 0 0 0 0 0 0 7.6072 11.0687 -1.2636 C 0 0 0 0 0 0 2.8196 4.0371 2.5230 H 0 0 0 0 0 0 4.2478 5.0602 2.6025 H 0 0 0 0 0 0 2.7249 5.6196 3.2804 H 0 0 0 0 0 0 3.0711 6.7538 1.0879 H 0 0 0 0 0 0 1.6979 5.6892 0.9853 H 0 0 0 0 0 0 2.7514 1.0333 -1.0459 H 0 0 0 0 0 0 1.6540 1.8182 -2.1664 H 0 0 0 0 0 0 -0.2531 1.4533 0.5739 H 0 0 0 0 0 0 -1.1037 -1.2183 -0.2254 H 0 0 0 0 0 0 -2.8229 0.8152 3.0312 H 0 0 0 0 0 0 -1.4379 1.6228 2.1365 H 0 0 0 0 0 0 -3.3583 -1.6372 -0.6150 H 0 0 0 0 0 0 -4.8847 -3.5731 -0.3586 H 0 0 0 0 0 0 -4.4173 -3.4003 3.9120 H 0 0 0 0 0 0 -2.8745 -1.4735 3.6753 H 0 0 0 0 0 0 4.8566 7.2691 -2.7031 H 0 0 0 0 0 0 6.1400 9.3497 -2.4896 H 0 0 0 0 0 0 7.0389 8.3694 1.6236 H 0 0 0 0 0 0 5.7485 6.2686 1.3924 H 0 0 0 0 0 0 6.6540 11.4732 -1.6066 H 0 0 0 0 0 0 8.2220 11.9072 -0.9368 H 0 0 0 0 0 0 8.1198 10.5907 -2.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02324161 > -0.415688 > 0.000158973 > 1 > ZINC02324161-2183 $$$$ ZINC02325625 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5408 0.6860 1.4465 C 0 0 0 0 0 0 -0.6125 1.1299 2.1468 O 0 0 0 0 0 0 -1.8536 0.8142 1.6276 C 0 0 0 0 0 0 -2.0442 0.0719 0.4351 C 0 0 0 0 0 0 -3.3420 -0.2101 -0.0306 C 0 0 0 0 0 0 -4.4615 0.2448 0.6877 C 0 0 0 0 0 0 -4.2858 0.9824 1.8726 C 0 0 0 0 0 0 -2.9827 1.2696 2.3467 C 0 0 0 0 0 0 -2.7008 2.0050 3.5292 N 0 0 0 0 0 0 -3.5235 2.5701 4.4274 C 0 0 0 0 0 0 -4.7506 2.5417 4.3693 O 0 0 0 0 0 0 -2.8286 3.2888 5.5874 C 0 0 0 0 0 0 -3.8068 3.9220 6.5930 C 0 0 0 0 0 0 -2.9169 4.7570 7.9415 S 0 0 0 0 0 0 -4.2963 5.3424 8.8664 C 0 0 0 0 0 0 -5.5990 5.1966 8.6191 N 0 0 0 0 0 0 -6.2452 5.8424 9.6484 N 0 0 0 0 0 0 -5.2841 6.3306 10.4413 C 0 0 0 0 0 0 -4.0316 6.0445 9.9952 O 0 0 0 0 0 0 -5.4339 7.1013 11.6760 C 0 0 0 0 0 0 -4.3021 7.5442 12.3981 C 0 0 0 0 0 0 -4.4604 8.2856 13.5856 C 0 0 0 0 0 0 -5.7489 8.5905 14.0614 C 0 0 0 0 0 0 -6.8829 8.1537 13.3491 C 0 0 0 0 0 0 -6.7238 7.4122 12.1614 C 0 0 0 0 0 0 -5.8871 9.3082 15.2113 O 0 0 0 0 0 0 0.5751 -0.4026 1.3837 H 0 0 0 0 0 0 1.4337 1.0125 1.9795 H 0 0 0 0 0 0 0.5847 1.1085 0.4417 H 0 0 0 0 0 0 -1.2108 -0.2942 -0.1438 H 0 0 0 0 0 0 -3.4791 -0.7764 -0.9405 H 0 0 0 0 0 0 -5.4590 0.0296 0.3322 H 0 0 0 0 0 0 -5.1690 1.3142 2.3959 H 0 0 0 0 0 0 -1.7115 2.1057 3.7009 H 0 0 0 0 0 0 -2.1882 2.5731 6.1036 H 0 0 0 0 0 0 -2.1787 4.0615 5.1757 H 0 0 0 0 0 0 -4.4504 4.6460 6.0903 H 0 0 0 0 0 0 -4.4599 3.1578 7.0180 H 0 0 0 0 0 0 -3.3057 7.3188 12.0467 H 0 0 0 0 0 0 -3.5914 8.6214 14.1331 H 0 0 0 0 0 0 -7.8786 8.3797 13.7015 H 0 0 0 0 0 0 -7.5979 7.0797 11.6191 H 0 0 0 0 0 0 -6.7847 9.4681 15.4585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02325625 > -4.10839 > 8.50785e-05 > 1 > ZINC02325625-2184 $$$$ ZINC02326519 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.1047 -4.7012 0.4713 C 0 0 0 0 0 0 5.2760 -3.9000 0.4949 O 0 0 0 0 0 0 5.1416 -2.5295 0.4036 C 0 0 0 0 0 0 3.8907 -1.8665 0.3324 C 0 0 0 0 0 0 3.8159 -0.4609 0.2408 C 0 0 0 0 0 0 5.0123 0.2860 0.2182 C 0 0 0 0 0 0 6.2598 -0.3599 0.2894 C 0 0 0 0 0 0 6.3342 -1.7711 0.3836 C 0 0 0 0 0 0 7.5192 -2.4725 0.4577 O 0 0 0 0 0 0 8.7448 -1.7514 0.4344 C 0 0 0 0 0 0 9.9647 -2.6572 0.5195 C 0 0 0 0 0 0 9.8132 -4.0607 0.5941 C 0 0 0 0 0 0 10.9433 -4.8977 0.6720 C 0 0 0 0 0 0 12.2347 -4.3380 0.6757 C 0 0 0 0 0 0 12.3933 -2.9410 0.6012 C 0 0 0 0 0 0 11.2653 -2.1003 0.5231 C 0 0 0 0 0 0 11.5028 -0.3905 0.4327 Cl 0 0 0 0 0 0 2.4956 0.2009 0.1705 C 0 0 0 0 0 0 2.3213 1.4576 0.0725 N 0 0 0 0 0 0 1.0382 2.0065 -0.0030 C 0 0 0 0 0 0 0.7617 3.0814 0.7802 C 0 0 0 0 0 0 -0.4613 3.7190 0.7679 N 0 0 0 0 0 0 -0.6598 4.5168 1.3541 H 0 0 0 0 0 0 -1.4821 3.2966 -0.0701 C 0 0 0 0 0 0 -2.5682 3.8603 -0.0834 O 0 0 0 0 0 0 -1.2097 2.2115 -0.8875 N 0 0 0 0 0 0 -1.9395 1.9021 -1.5078 H 0 0 0 0 0 0 -0.0046 1.5143 -0.9319 C 0 0 0 0 0 0 0.1018 0.5654 -1.7085 O 0 0 0 0 0 0 3.5443 -4.5622 -0.4542 H 0 0 0 0 0 0 4.3882 -5.7520 0.5291 H 0 0 0 0 0 0 3.4583 -4.4877 1.3236 H 0 0 0 0 0 0 2.9683 -2.4260 0.3459 H 0 0 0 0 0 0 4.9773 1.3640 0.1448 H 0 0 0 0 0 0 7.1465 0.2545 0.2687 H 0 0 0 0 0 0 8.8150 -1.1745 -0.4892 H 0 0 0 0 0 0 8.7781 -1.0572 1.2756 H 0 0 0 0 0 0 8.8272 -4.5036 0.5918 H 0 0 0 0 0 0 10.8168 -5.9696 0.7287 H 0 0 0 0 0 0 13.1027 -4.9788 0.7352 H 0 0 0 0 0 0 13.3836 -2.5096 0.6036 H 0 0 0 0 0 0 1.6343 -0.4727 0.2155 H 0 0 0 0 0 0 1.5224 3.4631 1.4468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02326519 > -15.4574 > 0.000114096 > 1 > ZINC02326519-2185 $$$$ ZINC02326990 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.9180 -5.0716 -1.9717 C 0 0 0 0 0 0 6.3532 -6.1266 -1.0068 C 0 0 0 0 0 0 6.7290 -5.8887 0.3828 N 0 0 0 0 0 0 7.5971 -6.5735 1.1642 C 0 0 0 0 0 0 7.6462 -6.1079 2.4168 N 0 0 0 0 0 0 6.7688 -5.0522 2.4647 N 0 0 0 0 0 0 6.2462 -4.9671 1.2415 C 0 0 0 0 0 0 5.0117 -3.7967 0.7688 S 0 0 0 0 0 0 4.9664 -2.7867 2.2922 C 0 0 0 0 0 0 4.0112 -1.5934 2.2447 C 0 0 0 0 0 0 3.9845 -0.8170 3.1957 O 0 0 0 0 0 0 3.2569 -1.4716 1.1380 N 0 0 0 0 0 0 2.2909 -0.4887 0.7861 C 0 0 0 0 0 0 1.7248 0.4277 1.7054 C 0 0 0 0 0 0 0.7670 1.3660 1.2753 C 0 0 0 0 0 0 0.3585 1.4022 -0.0701 C 0 0 0 0 0 0 0.8965 0.4670 -0.9908 C 0 0 0 0 0 0 1.8624 -0.4617 -0.5586 C 0 0 0 0 0 0 0.5000 0.4506 -2.3091 O 0 0 0 0 0 0 -0.7021 1.1671 -2.5703 C 0 0 0 0 0 0 -0.6491 2.5336 -1.8695 C 0 0 0 0 0 0 -0.5674 2.3416 -0.4619 O 0 0 0 0 0 0 8.3736 -7.7374 0.7527 C 0 0 0 0 0 0 8.1215 -8.9840 1.3652 C 0 0 0 0 0 0 8.8547 -10.1255 0.9851 C 0 0 0 0 0 0 9.8483 -10.0233 -0.0075 C 0 0 0 0 0 0 10.1105 -8.7792 -0.6139 C 0 0 0 0 0 0 9.3790 -7.6369 -0.2343 C 0 0 0 0 0 0 9.6557 -6.4491 -0.8214 F 0 0 0 0 0 0 6.6360 -5.2996 -2.9999 H 0 0 0 0 0 0 6.5424 -4.0738 -1.7452 H 0 0 0 0 0 0 8.0059 -5.0294 -1.9333 H 0 0 0 0 0 0 6.6896 -7.1197 -1.3047 H 0 0 0 0 0 0 5.2644 -6.1442 -1.0687 H 0 0 0 0 0 0 5.9684 -2.4103 2.5020 H 0 0 0 0 0 0 4.6800 -3.4170 3.1348 H 0 0 0 0 0 0 3.4520 -2.1774 0.4425 H 0 0 0 0 0 0 2.0049 0.4328 2.7478 H 0 0 0 0 0 0 0.3480 2.0673 1.9813 H 0 0 0 0 0 0 2.2682 -1.1577 -1.2774 H 0 0 0 0 0 0 -0.8093 1.2961 -3.6474 H 0 0 0 0 0 0 -1.5606 0.5882 -2.2266 H 0 0 0 0 0 0 0.2075 3.1144 -2.2150 H 0 0 0 0 0 0 -1.5447 3.1123 -2.0955 H 0 0 0 0 0 0 7.3644 -9.0588 2.1332 H 0 0 0 0 0 0 8.6578 -11.0772 1.4589 H 0 0 0 0 0 0 10.4148 -10.8964 -0.2987 H 0 0 0 0 0 0 10.8781 -8.6944 -1.3690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC02326990 > 17.9993 > 0.000187354 > 1 > ZINC02326990-2186 $$$$ ZINC02327074 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2471 -3.2721 3.0018 C 0 0 0 0 0 0 2.4932 -3.7859 2.3423 C 0 0 0 0 0 0 2.9375 -3.5812 0.9892 C 0 0 0 0 0 0 2.5025 -2.9131 -0.1859 C 0 0 0 0 0 0 3.3120 -2.9653 -1.3619 C 0 0 0 0 0 0 4.5469 -3.6819 -1.3475 C 0 0 0 0 0 0 4.1669 -4.2718 0.8952 C 0 0 0 0 0 0 4.3603 -4.8385 2.1464 N 0 0 0 0 0 0 3.3555 -4.5221 3.0061 N 0 0 0 0 0 0 5.4353 -5.6415 2.5953 C 0 0 0 0 0 0 5.8886 -6.7301 1.8156 C 0 0 0 0 0 0 6.9657 -7.5198 2.2657 C 0 0 0 0 0 0 7.5911 -7.2301 3.4929 C 0 0 0 0 0 0 7.1362 -6.1539 4.2769 C 0 0 0 0 0 0 6.0584 -5.3626 3.8326 C 0 0 0 0 0 0 8.6268 -7.9872 3.9169 F 0 0 0 0 0 0 5.3769 -3.7806 -2.4023 N 0 0 0 0 0 0 2.8628 -2.2779 -2.5718 C 0 0 0 0 0 0 2.5096 -1.7351 -3.5276 N 0 0 0 0 0 0 1.2226 -2.1857 -0.1352 C 0 0 0 0 0 0 0.0073 -2.8709 -0.3419 C 0 0 0 0 0 0 -1.2314 -2.1936 -0.2508 C 0 0 0 0 0 0 -1.2358 -0.8136 0.0465 C 0 0 0 0 0 0 -0.0295 -0.1058 0.2434 C 0 0 0 0 0 0 1.1972 -0.8045 0.1494 C 0 0 0 0 0 0 -0.1261 1.2391 0.5314 O 0 0 0 0 0 0 1.0630 2.0083 0.6272 C 0 0 0 0 0 0 -2.4329 -0.1605 0.1712 O 0 0 0 0 0 0 -2.8559 0.4714 -1.0253 C 0 0 0 0 0 0 -2.4550 -2.8032 -0.4293 O 0 0 0 0 0 0 -2.4933 -4.1705 -0.8080 C 0 0 0 0 0 0 0.3517 -3.7021 2.5519 H 0 0 0 0 0 0 1.2216 -3.5161 4.0651 H 0 0 0 0 0 0 1.1686 -2.1876 2.9196 H 0 0 0 0 0 0 5.4045 -6.9932 0.8869 H 0 0 0 0 0 0 7.3138 -8.3605 1.6822 H 0 0 0 0 0 0 7.6158 -5.9433 5.2224 H 0 0 0 0 0 0 5.7151 -4.5435 4.4492 H 0 0 0 0 0 0 6.2642 -4.2681 -2.4138 H 0 0 0 0 0 0 5.1554 -3.3312 -3.2878 H 0 0 0 0 0 0 0.0392 -3.9273 -0.5597 H 0 0 0 0 0 0 2.1332 -0.2909 0.3065 H 0 0 0 0 0 0 0.8006 3.0521 0.8003 H 0 0 0 0 0 0 1.6821 1.6825 1.4638 H 0 0 0 0 0 0 1.6436 1.9640 -0.2952 H 0 0 0 0 0 0 -2.1455 1.2343 -1.3464 H 0 0 0 0 0 0 -2.9800 -0.2530 -1.8314 H 0 0 0 0 0 0 -3.8175 0.9576 -0.8608 H 0 0 0 0 0 0 -3.5313 -4.4748 -0.9441 H 0 0 0 0 0 0 -1.9751 -4.3383 -1.7531 H 0 0 0 0 0 0 -2.0622 -4.8101 -0.0370 H 0 0 0 0 0 0 4.9347 -4.3117 -0.2211 N 0 3 0 0 0 0 5.8185 -4.8196 -0.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 17 1 0 0 0 6 52 2 0 0 0 7 8 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02327074 > 58.9351 > 8.47498e-05 > 1 > ZINC02327074-2187 $$$$ ZINC02327126 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9480 -4.2731 0.2450 C 0 0 0 0 0 0 -0.4307 -4.0686 0.2261 C 0 0 0 0 0 0 -0.1476 -2.6797 0.1574 O 0 0 0 0 0 0 1.1342 -2.2626 0.1300 C 0 0 0 0 0 0 2.0898 -3.0405 0.1618 O 0 0 0 0 0 0 1.2629 -0.7722 0.0576 C 0 0 0 0 0 0 0.1174 0.0479 0.0221 C 0 0 0 0 0 0 0.1733 1.3903 -0.0430 N 0 0 0 0 0 0 1.3896 1.9168 -0.0721 C 0 0 0 0 0 0 2.5415 1.2658 -0.0456 N 0 0 0 0 0 0 2.4859 -0.0674 0.0190 C 0 0 0 0 0 0 3.6902 -0.6445 0.0426 N 0 0 0 0 0 0 1.5196 3.6851 -0.1616 S 0 0 0 0 0 0 -0.2282 4.1795 -0.0560 C 0 0 0 0 0 0 -0.4806 5.6889 -0.0862 C 0 0 0 0 0 0 0.4637 6.4694 -0.1813 O 0 0 0 0 0 0 -1.7582 6.1186 0.0149 N 0 0 0 0 0 0 -2.2647 7.4968 -0.1350 C 0 0 2 0 0 0 -2.0237 8.0471 0.7758 H 0 0 0 0 0 0 -3.7594 7.2567 -0.1660 C 0 0 0 0 0 0 -4.0296 5.9623 -0.0039 C 0 0 0 0 0 0 -2.8608 5.2606 0.1377 N 0 0 0 0 0 0 -1.7469 8.2734 -1.3415 C 0 0 0 0 0 0 -1.8528 7.7282 -2.6402 C 0 0 0 0 0 0 -1.3821 8.4491 -3.7548 C 0 0 0 0 0 0 -0.8037 9.7205 -3.5774 C 0 0 0 0 0 0 -0.6959 10.2696 -2.2852 C 0 0 0 0 0 0 -1.1670 9.5488 -1.1705 C 0 0 0 0 0 0 -2.4099 -3.8671 -0.6552 H 0 0 0 0 0 0 -2.1946 -5.3336 0.2976 H 0 0 0 0 0 0 -2.3995 -3.7820 1.1072 H 0 0 0 0 0 0 0.0077 -4.5789 -0.6329 H 0 0 0 0 0 0 0.0181 -4.4940 1.1251 H 0 0 0 0 0 0 -0.8824 -0.3599 0.0452 H 0 0 0 0 0 0 3.7881 -1.6508 0.0878 H 0 0 0 0 0 0 4.5256 -0.0812 0.0088 H 0 0 0 0 0 0 -0.7612 3.7243 -0.8903 H 0 0 0 0 0 0 -0.6411 3.7762 0.8687 H 0 0 0 0 0 0 -4.4771 8.0506 -0.3129 H 0 0 0 0 0 0 -4.9771 5.4413 -0.0019 H 0 0 0 0 0 0 -2.7814 4.2986 -0.1657 H 0 0 0 0 0 0 -2.2936 6.7521 -2.7797 H 0 0 0 0 0 0 -1.4606 8.0249 -4.7451 H 0 0 0 0 0 0 -0.4374 10.2719 -4.4311 H 0 0 0 0 0 0 -0.2453 11.2418 -2.1476 H 0 0 0 0 0 0 -1.0708 9.9751 -0.1826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02327126 > 18_R_17_23_20_19 > -86.2436 > 8.54146e-05 > 1 > 18_R_17_23_20_19 > 18_R_17_23_20_19 > ZINC02327126-2188 $$$$ ZINC02328015 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 7.4290 2.3006 2.5969 C 0 0 0 0 0 0 6.4914 2.9669 1.5727 C 0 0 0 0 0 0 6.0287 4.3369 2.1511 C 0 0 0 0 0 0 4.7282 4.9101 1.5649 C 0 0 0 0 0 0 4.3535 6.0402 1.8659 O 0 0 0 0 0 0 3.9229 4.0343 0.5833 C 0 0 2 0 0 0 4.4365 4.1552 -0.3684 H 0 0 0 0 0 0 2.4502 4.5085 0.4265 C 0 0 1 0 0 0 2.1966 5.0276 1.3488 H 0 0 0 0 0 0 1.7540 2.0926 0.5611 C 0 0 0 0 0 0 3.0138 1.6934 0.8391 N 0 0 0 0 0 0 4.0978 2.5585 0.9442 C 0 0 0 0 0 0 5.2878 2.0655 1.3332 C 0 0 0 0 0 0 0.7744 1.1573 0.4880 N 0 0 0 0 0 0 -0.5860 1.3769 0.2457 C 0 0 0 0 0 0 -1.1487 2.5765 0.0540 N 0 0 0 0 0 0 -2.5221 2.4306 -0.1476 C 0 0 0 0 0 0 -3.4548 3.4630 -0.3750 C 0 0 0 0 0 0 -4.8217 3.1803 -0.5676 C 0 0 0 0 0 0 -5.2764 1.8486 -0.5360 C 0 0 0 0 0 0 -4.3692 0.7968 -0.3101 C 0 0 0 0 0 0 -3.0061 1.0894 -0.1176 C 0 0 0 0 0 0 -1.6683 -0.0162 0.1841 S 0 0 0 0 0 0 2.2328 5.4394 -0.7693 C 0 0 0 0 0 0 2.7271 5.0598 -2.0407 C 0 0 0 0 0 0 2.5943 5.9148 -3.1503 C 0 0 0 0 0 0 1.9560 7.1582 -3.0061 C 0 0 0 0 0 0 1.4259 7.5311 -1.7577 C 0 0 0 0 0 0 1.5354 6.6756 -0.6389 C 0 0 0 0 0 0 0.8779 7.0770 0.6173 N 0 3 0 0 0 0 1.0183 8.2328 0.9941 O 0 0 0 0 0 0 0.1890 6.2362 1.1896 O 0 5 0 0 0 0 7.2616 3.1546 0.2499 C 0 0 0 0 0 0 7.8079 1.3426 2.2372 H 0 0 0 0 0 0 8.2965 2.9287 2.8076 H 0 0 0 0 0 0 6.9268 2.1167 3.5480 H 0 0 0 0 0 0 5.8575 4.2401 3.2238 H 0 0 0 0 0 0 6.8190 5.0812 2.0443 H 0 0 0 0 0 0 3.1089 0.7025 1.0114 H 0 0 0 0 0 0 5.4152 1.0159 1.5653 H 0 0 0 0 0 0 0.9496 0.1702 0.6134 H 0 0 0 0 0 0 -3.1177 4.4886 -0.3977 H 0 0 0 0 0 0 -5.5236 3.9858 -0.7389 H 0 0 0 0 0 0 -6.3284 1.6366 -0.6842 H 0 0 0 0 0 0 -4.7195 -0.2259 -0.2838 H 0 0 0 0 0 0 3.2239 4.1112 -2.1815 H 0 0 0 0 0 0 2.9876 5.6227 -4.1147 H 0 0 0 0 0 0 1.8587 7.8209 -3.8554 H 0 0 0 0 0 0 0.9113 8.4771 -1.6571 H 0 0 0 0 0 0 6.6604 3.6350 -0.5216 H 0 0 0 0 0 0 8.1482 3.7746 0.3948 H 0 0 0 0 0 0 7.6037 2.1998 -0.1527 H 0 0 0 0 0 0 1.4976 3.3959 0.3683 N 0 3 0 0 0 0 0.5225 3.6555 0.2121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 53 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 53 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 30 1 32 -1 53 1 M END > ZINC02328015 > 6_R_4_12_8_7 > 8_S_53_24_6_9 > 51.9086 > 4.77112e-05 > 1 > 6_R_4_12_8_7 > 8_S_53_24_6_9 > 6_R_4_12_8_7 > 8_S_53_24_6_9 > ZINC02328015-2189 $$$$ ZINC02328536 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6501 4.5498 -1.1300 C 0 0 0 0 0 0 0.6655 4.5018 -1.8981 C 0 0 0 0 0 0 0.7929 5.0994 -3.0946 C 0 0 0 0 0 0 2.0258 4.9806 -3.8311 C 0 0 0 0 0 0 3.0565 4.2625 -3.3278 C 0 0 0 0 0 0 2.9677 3.6802 -1.9756 C 0 0 0 0 0 0 3.9378 3.1415 -1.4356 O 0 0 0 0 0 0 1.7618 3.7911 -1.3317 N 0 0 0 0 0 0 1.5978 3.0943 -0.0373 C 0 0 0 0 0 0 1.3327 1.6276 -0.1972 C 0 0 0 0 0 0 2.0329 0.5851 -0.7417 C 0 0 0 0 0 0 1.2164 -0.5700 -0.5956 C 0 0 0 0 0 0 0.0765 -0.1484 0.0269 C 0 0 0 0 0 0 0.1318 1.1884 0.2748 O 0 0 0 0 0 0 4.3460 4.0555 -4.1203 C 0 0 2 0 0 0 5.1662 4.4195 -3.4992 H 0 0 0 0 0 0 4.3507 4.9111 -5.3745 C 0 0 0 0 0 0 3.2664 5.6131 -5.7700 C 0 0 0 0 0 0 2.0932 5.5999 -5.0576 O 0 0 0 0 0 0 3.1794 6.4080 -6.8969 N 0 0 0 0 0 0 5.5785 4.9520 -6.1040 C 0 0 0 0 0 0 6.5620 5.0298 -6.7112 N 0 0 0 0 0 0 4.5977 2.5874 -4.4503 C 0 0 0 0 0 0 3.6914 1.8769 -5.2676 C 0 0 0 0 0 0 3.9117 0.5170 -5.5600 C 0 0 0 0 0 0 5.0426 -0.1435 -5.0355 C 0 0 0 0 0 0 5.9472 0.5633 -4.2208 C 0 0 0 0 0 0 5.7279 1.9233 -3.9290 C 0 0 0 0 0 0 5.3556 -1.8522 -5.3690 S 0 0 0 0 0 0 4.1295 -2.4365 -6.5708 C 0 0 0 0 0 0 -0.5620 5.1808 -0.2449 H 0 0 0 0 0 0 -1.4465 4.9656 -1.7483 H 0 0 0 0 0 0 -0.9751 3.5527 -0.8292 H 0 0 0 0 0 0 -0.0366 5.6364 -3.5330 H 0 0 0 0 0 0 0.8363 3.5451 0.5947 H 0 0 0 0 0 0 2.5017 3.2165 0.5619 H 0 0 0 0 0 0 3.0153 0.6458 -1.1903 H 0 0 0 0 0 0 1.4370 -1.5810 -0.9062 H 0 0 0 0 0 0 -0.8284 -0.6417 0.3518 H 0 0 0 0 0 0 2.3244 6.8955 -7.1280 H 0 0 0 0 0 0 3.9420 6.5304 -7.5516 H 0 0 0 0 0 0 2.8185 2.3712 -5.6699 H 0 0 0 0 0 0 3.2017 -0.0030 -6.1826 H 0 0 0 0 0 0 6.8113 0.0585 -3.8142 H 0 0 0 0 0 0 6.4259 2.4464 -3.2911 H 0 0 0 0 0 0 3.1234 -2.3721 -6.1565 H 0 0 0 0 0 0 4.1769 -1.8451 -7.4854 H 0 0 0 0 0 0 4.3268 -3.4777 -6.8260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02328536 > 15_S_5_17_23_16 > 44.2428 > 7.86905e-05 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC02328536-2190 $$$$ ZINC02328538 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.0069 5.8431 -0.3419 C 0 0 0 0 0 0 0.0773 4.3245 -0.2361 C 0 0 0 0 0 0 1.2533 3.6857 -0.3495 C 0 0 0 0 0 0 1.3018 2.2478 -0.2739 C 0 0 0 0 0 0 0.1673 1.5331 -0.0894 C 0 0 0 0 0 0 -1.1412 2.2133 -0.0383 C 0 0 0 0 0 0 -2.1995 1.5815 0.0192 O 0 0 0 0 0 0 -1.1257 3.5850 -0.0524 N 0 0 0 0 0 0 -2.4159 4.3009 0.0452 C 0 0 0 0 0 0 -3.1371 4.4033 -1.2651 C 0 0 0 0 0 0 -3.6763 3.4917 -2.1318 C 0 0 0 0 0 0 -4.2172 4.2355 -3.2165 C 0 0 0 0 0 0 -3.9693 5.5480 -2.9329 C 0 0 0 0 0 0 -3.3123 5.6661 -1.7475 O 0 0 0 0 0 0 0.1981 0.0103 0.0319 C 0 0 1 0 0 0 -0.4846 -0.3869 -0.7214 H 0 0 0 0 0 0 1.5744 -0.5287 -0.3161 C 0 0 0 0 0 0 2.6370 0.2836 -0.5048 C 0 0 0 0 0 0 2.5331 1.6487 -0.4056 O 0 0 0 0 0 0 3.9235 -0.1178 -0.8097 N 0 0 0 0 0 0 1.6791 -1.9469 -0.4533 C 0 0 0 0 0 0 1.8008 -3.0901 -0.5952 N 0 0 0 0 0 0 -0.2509 -0.4782 1.4056 C 0 0 0 0 0 0 0.5089 -0.1680 2.5550 C 0 0 0 0 0 0 0.0958 -0.6177 3.8242 C 0 0 0 0 0 0 -1.0834 -1.3810 3.9531 C 0 0 0 0 0 0 -1.8450 -1.6866 2.8093 C 0 0 0 0 0 0 -1.4312 -1.2392 1.5399 C 0 0 0 0 0 0 -1.6412 -1.9625 5.5274 S 0 0 0 0 0 0 -0.3026 -1.7267 6.7281 C 0 0 0 0 0 0 0.9381 6.2607 -0.6912 H 0 0 0 0 0 0 -0.7692 6.1575 -1.0553 H 0 0 0 0 0 0 -0.2208 6.2893 0.6299 H 0 0 0 0 0 0 2.1687 4.2399 -0.5034 H 0 0 0 0 0 0 -3.0659 3.7869 0.7555 H 0 0 0 0 0 0 -2.3080 5.2867 0.4932 H 0 0 0 0 0 0 -3.6838 2.4189 -1.9980 H 0 0 0 0 0 0 -4.7254 3.8582 -4.0920 H 0 0 0 0 0 0 -4.1819 6.4793 -3.4384 H 0 0 0 0 0 0 4.1918 -1.0875 -0.9228 H 0 0 0 0 0 0 4.6651 0.5572 -0.9382 H 0 0 0 0 0 0 1.4126 0.4183 2.4684 H 0 0 0 0 0 0 0.6914 -0.3647 4.6865 H 0 0 0 0 0 0 -2.7518 -2.2656 2.9065 H 0 0 0 0 0 0 -2.0331 -1.4751 0.6740 H 0 0 0 0 0 0 0.6069 -2.2236 6.3899 H 0 0 0 0 0 0 -0.0964 -0.6663 6.8727 H 0 0 0 0 0 0 -0.5880 -2.1518 7.6903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02328538 > 15_R_5_17_23_16 > 44.6958 > 0.000108977 > 1 > 15_R_5_17_23_16 > 15_R_5_17_23_16 > ZINC02328538-2191 $$$$ ZINC02328563 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 5.6789 -3.6380 3.4444 C 0 0 0 0 0 0 5.4375 -4.4109 2.2775 O 0 0 0 0 0 0 4.2878 -4.1511 1.5598 C 0 0 0 0 0 0 3.3191 -3.1809 1.9163 C 0 0 0 0 0 0 2.1730 -2.9793 1.1162 C 0 0 0 0 0 0 1.9977 -3.7509 -0.0549 C 0 0 0 0 0 0 2.9530 -4.7194 -0.4134 C 0 0 0 0 0 0 4.0880 -4.9131 0.3929 C 0 0 0 0 0 0 5.0234 -5.8419 0.0564 O 0 0 0 0 0 0 1.1558 -1.9062 1.5077 C 0 0 1 0 0 0 1.3293 -1.6264 2.5479 H 0 0 0 0 0 0 1.3017 -0.6518 0.5863 C 0 0 2 0 0 0 1.7491 -0.9864 -0.3500 H 0 0 0 0 0 0 2.2803 0.3993 1.1561 C 0 0 0 0 0 0 3.0217 0.1579 2.1077 O 0 0 0 0 0 0 2.3245 1.7786 0.4837 C 0 0 0 0 0 0 1.3246 1.9694 -0.6811 C 0 0 0 0 0 0 0.0227 1.2255 -0.4661 C 0 0 0 0 0 0 -0.0092 0.0321 0.1491 C 0 0 0 0 0 0 -1.2022 -0.6491 0.3525 N 0 0 0 0 0 0 -1.3002 -1.8705 0.9929 C 0 0 0 0 0 0 -0.1978 -2.4376 1.4886 N 0 0 0 0 0 0 -0.5569 -3.5818 2.1238 N 0 0 0 0 0 0 -1.8613 -3.5954 1.8829 C 0 0 0 0 0 0 -2.4137 -2.5597 1.1895 N 0 0 0 0 0 0 -2.8568 -4.9136 2.4860 S 0 0 0 0 0 0 -4.5382 -4.5480 1.9184 C 0 0 0 0 0 0 -5.4847 -5.6376 2.3836 C 0 0 0 0 0 0 -5.6912 -6.7841 1.5878 C 0 0 0 0 0 0 -6.5685 -7.7974 2.0209 C 0 0 0 0 0 0 -7.2399 -7.6694 3.2523 C 0 0 0 0 0 0 -7.0311 -6.5293 4.0523 C 0 0 0 0 0 0 -6.1538 -5.5156 3.6197 C 0 0 0 0 0 0 5.7585 -2.5754 3.2100 H 0 0 0 0 0 0 4.8957 -3.7859 4.1893 H 0 0 0 0 0 0 6.6225 -3.9476 3.8934 H 0 0 0 0 0 0 3.4408 -2.5705 2.7982 H 0 0 0 0 0 0 1.1287 -3.6086 -0.6803 H 0 0 0 0 0 0 2.8180 -5.3144 -1.3046 H 0 0 0 0 0 0 5.6964 -5.8304 0.7237 H 0 0 0 0 0 0 2.1064 2.5093 1.2627 H 0 0 0 0 0 0 3.3418 1.9811 0.1487 H 0 0 0 0 0 0 1.7643 1.6372 -1.6224 H 0 0 0 0 0 0 1.1062 3.0315 -0.7954 H 0 0 0 0 0 0 -0.8792 1.6976 -0.8321 H 0 0 0 0 0 0 -2.0741 -0.2515 0.0347 H 0 0 0 0 0 0 -4.8523 -3.5795 2.3089 H 0 0 0 0 0 0 -4.5478 -4.4768 0.8303 H 0 0 0 0 0 0 -5.1723 -6.8917 0.6462 H 0 0 0 0 0 0 -6.7228 -8.6751 1.4102 H 0 0 0 0 0 0 -7.9104 -8.4482 3.5857 H 0 0 0 0 0 0 -7.5407 -6.4340 5.0002 H 0 0 0 0 0 0 -5.9914 -4.6472 4.2416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02328563 > 10_R_22_5_12_11 > 12_S_14_19_10_13 > 8.36176 > 5.83308e-05 > 1 > 10_R_22_5_12_11 > 12_S_14_19_10_13 > 10_R_22_5_12_11 > 12_S_14_19_10_13 > ZINC02328563-2192 $$$$ ZINC02328568 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.1597 7.5095 0.1978 C 0 0 0 0 0 0 0.8907 7.1274 -1.1435 O 0 0 0 0 0 0 0.7742 5.7800 -1.4178 C 0 0 0 0 0 0 0.8835 4.7500 -0.4514 C 0 0 0 0 0 0 0.7558 3.3943 -0.8258 C 0 0 0 0 0 0 0.5233 3.0657 -2.1806 C 0 0 0 0 0 0 0.4092 4.0830 -3.1456 C 0 0 0 0 0 0 0.5349 5.4289 -2.7601 C 0 0 0 0 0 0 0.4326 6.4236 -3.6826 O 0 0 0 0 0 0 0.9056 2.2996 0.2319 C 0 0 2 0 0 0 0.8102 2.7551 1.2188 H 0 0 0 0 0 0 2.2964 1.5981 0.1002 C 0 0 1 0 0 0 2.6291 1.7267 -0.9301 H 0 0 0 0 0 0 3.3871 2.2626 0.9698 C 0 0 0 0 0 0 3.2179 3.3521 1.5155 O 0 0 0 0 0 0 4.7258 1.5283 1.1281 C 0 0 0 0 0 0 4.8050 0.1552 0.4199 C 0 0 0 0 0 0 3.4825 -0.5834 0.4197 C 0 0 0 0 0 0 2.3147 0.0706 0.3095 C 0 0 0 0 0 0 1.1006 -0.6038 0.3149 N 0 0 0 0 0 0 -0.1324 0.0147 0.2217 C 0 0 0 0 0 0 -0.1907 1.3470 0.1568 N 0 0 0 0 0 0 -1.4967 1.7154 0.1425 N 0 0 0 0 0 0 -2.0854 0.5266 0.1471 C 0 0 0 0 0 0 -1.3090 -0.5926 0.2043 N 0 0 0 0 0 0 -3.8399 0.4101 0.1182 S 0 0 0 0 0 0 -4.2062 -1.3644 0.1114 C 0 0 0 0 0 0 -5.7072 -1.5779 0.0799 C 0 0 0 0 0 0 -6.4320 -1.6966 1.2845 C 0 0 0 0 0 0 -7.8267 -1.8926 1.2545 C 0 0 0 0 0 0 -8.5015 -1.9674 0.0206 C 0 0 0 0 0 0 -7.7819 -1.8428 -1.1836 C 0 0 0 0 0 0 -6.3872 -1.6468 -1.1542 C 0 0 0 0 0 0 1.2352 8.5952 0.2554 H 0 0 0 0 0 0 0.3577 7.1991 0.8690 H 0 0 0 0 0 0 2.1057 7.0944 0.5490 H 0 0 0 0 0 0 1.0757 4.9780 0.5860 H 0 0 0 0 0 0 0.4257 2.0342 -2.4856 H 0 0 0 0 0 0 0.2255 3.8345 -4.1805 H 0 0 0 0 0 0 0.5314 7.2503 -3.2296 H 0 0 0 0 0 0 5.5328 2.1780 0.7894 H 0 0 0 0 0 0 4.8751 1.3854 2.1985 H 0 0 0 0 0 0 5.1376 0.2745 -0.6120 H 0 0 0 0 0 0 5.5512 -0.4631 0.9197 H 0 0 0 0 0 0 3.5213 -1.6606 0.5101 H 0 0 0 0 0 0 1.0793 -1.6095 0.4015 H 0 0 0 0 0 0 -3.7389 -1.8293 -0.7572 H 0 0 0 0 0 0 -3.7747 -1.8290 0.9985 H 0 0 0 0 0 0 -5.9212 -1.6318 2.2343 H 0 0 0 0 0 0 -8.3794 -1.9813 2.1785 H 0 0 0 0 0 0 -9.5716 -2.1147 -0.0022 H 0 0 0 0 0 0 -8.3000 -1.8930 -2.1302 H 0 0 0 0 0 0 -5.8416 -1.5433 -2.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02328568 > 10_S_22_5_12_11 > 12_R_14_19_10_13 > 8.36176 > 7.54215e-05 > 1 > 10_S_22_5_12_11 > 12_R_14_19_10_13 > 10_S_22_5_12_11 > 12_R_14_19_10_13 > ZINC02328568-2193 $$$$ ZINC02329855 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.5462 7.5065 -0.6490 C 0 0 0 0 0 0 3.4184 6.1192 -0.3926 O 0 0 0 0 0 0 2.1896 5.5833 -0.2773 C 0 0 0 0 0 0 1.1525 6.2372 -0.3977 O 0 0 0 0 0 0 2.2147 4.1191 0.0034 C 0 0 0 0 0 0 3.4235 3.3819 0.0426 C 0 0 0 0 0 0 3.4174 1.9888 0.2984 C 0 0 0 0 0 0 2.1845 1.3394 0.5258 C 0 0 0 0 0 0 0.9775 2.0643 0.5184 C 0 0 0 0 0 0 0.9952 3.4467 0.2344 C 0 0 0 0 0 0 -0.2365 1.3537 0.7094 N 0 0 0 0 0 0 -1.2436 1.6225 1.5812 C 0 0 0 0 0 0 -1.2606 2.8174 2.7512 S 0 0 0 0 0 0 -2.2438 0.7313 1.3757 N 0 0 0 0 0 0 -3.4837 0.6819 2.1433 C 0 0 0 0 0 0 -4.4288 -0.3621 1.5825 C 0 0 0 0 0 0 -4.9011 -0.2497 0.2572 C 0 0 0 0 0 0 -5.7733 -1.2238 -0.2674 C 0 0 0 0 0 0 -6.1757 -2.3126 0.5295 C 0 0 0 0 0 0 -5.7067 -2.4266 1.8523 C 0 0 0 0 0 0 -4.8349 -1.4531 2.3791 C 0 0 0 0 0 0 -7.2412 -3.5058 -0.1145 Cl 0 0 0 0 0 0 4.6730 1.1857 0.3349 C 0 0 0 0 0 0 4.6944 -0.0323 0.5207 O 0 0 0 0 0 0 5.7797 1.9249 0.1406 O 0 0 0 0 0 0 7.0470 1.2920 0.1564 C 0 0 0 0 0 0 4.5999 7.7781 -0.7104 H 0 0 0 0 0 0 3.0692 7.7728 -1.5932 H 0 0 0 0 0 0 3.0886 8.0925 0.1492 H 0 0 0 0 0 0 4.3621 3.8884 -0.1321 H 0 0 0 0 0 0 2.1702 0.2767 0.7242 H 0 0 0 0 0 0 0.0660 3.9996 0.2020 H 0 0 0 0 0 0 -0.2986 0.4899 0.1971 H 0 0 0 0 0 0 -2.1543 0.0442 0.6454 H 0 0 0 0 0 0 -3.2604 0.4653 3.1894 H 0 0 0 0 0 0 -3.9807 1.6534 2.1149 H 0 0 0 0 0 0 -4.6024 0.5877 -0.3575 H 0 0 0 0 0 0 -6.1382 -1.1367 -1.2804 H 0 0 0 0 0 0 -6.0181 -3.2622 2.4619 H 0 0 0 0 0 0 -4.4803 -1.5495 3.3954 H 0 0 0 0 0 0 7.1131 0.5350 -0.6262 H 0 0 0 0 0 0 7.8324 2.0281 -0.0139 H 0 0 0 0 0 0 7.2304 0.8139 1.1195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02329855 > -9.35631 > 8.51695e-05 > 1 > ZINC02329855-2194 $$$$ ZINC02330566 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6986 1.2737 -2.2889 C 0 0 0 0 0 0 0.2069 1.8931 -0.9966 C 0 0 0 0 0 0 -0.5021 1.1115 -0.0632 C 0 0 0 0 0 0 -0.9566 1.6903 1.1361 C 0 0 0 0 0 0 -0.7100 3.0500 1.4061 C 0 0 0 0 0 0 -0.0091 3.8477 0.4694 C 0 0 0 0 0 0 0.4513 3.2552 -0.7266 C 0 0 0 0 0 0 0.2958 5.2220 0.6676 N 0 0 0 0 0 0 -0.2191 6.1035 1.5443 C 0 0 0 0 0 0 -1.0915 5.8427 2.3680 O 0 0 0 0 0 0 0.3372 7.5294 1.5023 C 0 0 0 0 0 0 1.1523 7.9886 -0.0654 S 0 0 0 0 0 0 1.8800 9.5853 0.2105 C 0 0 0 0 0 0 2.8689 10.0961 -0.5553 C 0 0 0 0 0 0 3.4468 11.4776 -0.2736 C 0 0 2 0 0 0 4.5237 11.3794 -0.4175 H 0 0 0 0 0 0 3.2148 11.8954 1.2018 C 0 0 0 0 0 0 1.8572 11.4452 1.7576 C 0 0 0 0 0 0 1.2991 12.0820 2.6427 O 0 0 0 0 0 0 1.3320 10.3081 1.2773 N 0 0 0 0 0 0 2.9426 12.5417 -1.2478 C 0 0 0 0 0 0 1.5697 12.6373 -1.5746 C 0 0 0 0 0 0 1.1171 13.6239 -2.4719 C 0 0 0 0 0 0 2.0316 14.5252 -3.0485 C 0 0 0 0 0 0 3.3987 14.4402 -2.7236 C 0 0 0 0 0 0 3.8532 13.4555 -1.8265 C 0 0 0 0 0 0 5.1708 13.3934 -1.5210 F 0 0 0 0 0 0 3.4546 9.3467 -1.6222 C 0 0 0 0 0 0 3.9358 8.7168 -2.4654 N 0 0 0 0 0 0 -0.0420 1.4104 -3.0771 H 0 0 0 0 0 0 1.6331 1.7342 -2.6110 H 0 0 0 0 0 0 0.8767 0.2048 -2.1670 H 0 0 0 0 0 0 -0.6988 0.0672 -0.2603 H 0 0 0 0 0 0 -1.4956 1.0903 1.8547 H 0 0 0 0 0 0 -1.0650 3.4534 2.3422 H 0 0 0 0 0 0 0.9930 3.8460 -1.4513 H 0 0 0 0 0 0 0.9597 5.6162 0.0186 H 0 0 0 0 0 0 -0.4851 8.2189 1.6950 H 0 0 0 0 0 0 1.0486 7.6357 2.3218 H 0 0 0 0 0 0 3.3444 12.9705 1.3343 H 0 0 0 0 0 0 3.9688 11.4203 1.8298 H 0 0 0 0 0 0 0.4642 9.9987 1.6865 H 0 0 0 0 0 0 0.8498 11.9609 -1.1381 H 0 0 0 0 0 0 0.0663 13.6915 -2.7164 H 0 0 0 0 0 0 1.6858 15.2831 -3.7365 H 0 0 0 0 0 0 4.1048 15.1312 -3.1599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC02330566 > 15_R_14_21_17_16 > 18.9717 > 9.4284e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC02330566-2195 $$$$ ZINC02330568 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.3337 10.7594 4.3108 C 0 0 0 0 0 0 -3.9256 10.2409 4.5203 C 0 0 0 0 0 0 -3.0319 10.9401 5.3553 C 0 0 0 0 0 0 -1.7248 10.4557 5.5467 C 0 0 0 0 0 0 -1.3066 9.2712 4.9107 C 0 0 0 0 0 0 -2.2005 8.5540 4.0791 C 0 0 0 0 0 0 -3.5068 9.0535 3.8855 C 0 0 0 0 0 0 -1.8574 7.3600 3.3880 N 0 0 0 0 0 0 -0.8218 6.5212 3.5741 C 0 0 0 0 0 0 0.0500 6.6644 4.4268 O 0 0 0 0 0 0 -0.7357 5.3079 2.6440 C 0 0 0 0 0 0 -2.3084 4.8444 1.8409 S 0 0 0 0 0 0 -1.9052 3.5644 0.6772 C 0 0 0 0 0 0 -2.6997 3.2238 -0.3611 C 0 0 0 0 0 0 -2.3029 2.1091 -1.3214 C 0 0 1 0 0 0 -2.5741 2.4684 -2.3150 H 0 0 0 0 0 0 -0.7690 1.8805 -1.3163 C 0 0 0 0 0 0 -0.1336 2.0319 0.0722 C 0 0 0 0 0 0 0.8828 1.4155 0.3678 O 0 0 0 0 0 0 -0.6996 2.8973 0.9267 N 0 0 0 0 0 0 -3.0683 0.8102 -1.0714 C 0 0 0 0 0 0 -3.2291 0.3007 0.2383 C 0 0 0 0 0 0 -3.9344 -0.8988 0.4554 C 0 0 0 0 0 0 -4.4831 -1.6010 -0.6342 C 0 0 0 0 0 0 -4.3221 -1.1034 -1.9412 C 0 0 0 0 0 0 -3.6168 0.0947 -2.1606 C 0 0 0 0 0 0 -3.4666 0.5543 -3.4253 F 0 0 0 0 0 0 -3.9130 3.9262 -0.6392 C 0 0 0 0 0 0 -4.8788 4.5221 -0.8660 N 0 0 0 0 0 0 -6.0123 10.3079 5.0349 H 0 0 0 0 0 0 -5.3735 11.8423 4.4322 H 0 0 0 0 0 0 -5.6917 10.5214 3.3087 H 0 0 0 0 0 0 -3.3422 11.8494 5.8501 H 0 0 0 0 0 0 -1.0373 10.9941 6.1826 H 0 0 0 0 0 0 -0.2926 8.9390 5.0739 H 0 0 0 0 0 0 -4.2018 8.5236 3.2502 H 0 0 0 0 0 0 -2.5169 7.0615 2.6856 H 0 0 0 0 0 0 -0.3662 4.4624 3.2246 H 0 0 0 0 0 0 0.0087 5.5255 1.8776 H 0 0 0 0 0 0 -0.5110 0.9138 -1.7512 H 0 0 0 0 0 0 -0.2942 2.6323 -1.9474 H 0 0 0 0 0 0 -0.2431 3.0231 1.8167 H 0 0 0 0 0 0 -2.8101 0.8192 1.0879 H 0 0 0 0 0 0 -4.0527 -1.2827 1.4590 H 0 0 0 0 0 0 -5.0238 -2.5218 -0.4693 H 0 0 0 0 0 0 -4.7375 -1.6396 -2.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC02330568 > 15_S_14_21_17_16 > 18.9717 > 0.000141949 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC02330568-2196 $$$$ ZINC02331058 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.6018 -2.1462 3.8807 C 0 0 0 0 0 0 -4.7760 -1.6098 5.1674 C 0 0 0 0 0 0 -4.3296 -0.3052 5.4460 C 0 0 0 0 0 0 -3.7064 0.4827 4.4559 C 0 0 0 0 0 0 -3.5283 -0.0651 3.1420 C 0 0 0 0 0 0 -3.9821 -1.3747 2.8810 C 0 0 0 0 0 0 -2.9354 0.6354 2.1405 N 0 0 0 0 0 0 -2.5329 1.8821 2.4277 C 0 0 0 0 0 0 -1.8946 2.8398 1.5904 C 0 0 0 0 0 0 -1.6759 3.9144 2.4238 C 0 0 0 0 0 0 -2.1675 3.6783 3.7131 N 0 0 0 0 0 0 -2.7116 2.3981 3.7347 C 0 0 0 0 0 0 -3.2905 1.7333 4.7742 N 0 0 0 0 0 0 -2.1175 4.5921 4.8419 C 0 0 0 0 0 0 -3.3017 5.5707 4.8363 C 0 0 0 0 0 0 -3.2821 6.5240 6.0374 C 0 0 0 0 0 0 -4.3788 7.4072 5.9426 O 0 0 0 0 0 0 -1.0485 5.1093 2.0639 N 0 0 0 0 0 0 -1.4641 2.5656 -0.1029 S 0 0 0 0 0 0 -0.8108 3.7845 -0.6141 O 0 0 0 0 0 0 -2.6323 2.0123 -0.8077 O 0 0 0 0 0 0 -0.2134 1.2895 0.0059 C 0 0 0 0 0 0 1.1307 1.6499 0.2290 C 0 0 0 0 0 0 2.1122 0.6441 0.3439 C 0 0 0 0 0 0 1.7466 -0.7135 0.2402 C 0 0 0 0 0 0 0.4005 -1.0693 0.0202 C 0 0 0 0 0 0 -0.5833 -0.0665 -0.0969 C 0 0 0 0 0 0 2.9480 -1.9410 0.3867 Cl 0 0 0 0 0 0 -4.9439 -3.1467 3.6577 H 0 0 0 0 0 0 -5.2524 -2.1955 5.9405 H 0 0 0 0 0 0 -4.4672 0.1024 6.4367 H 0 0 0 0 0 0 -3.8540 -1.7912 1.8926 H 0 0 0 0 0 0 -2.1156 4.0071 5.7625 H 0 0 0 0 0 0 -1.1702 5.1310 4.8144 H 0 0 0 0 0 0 -3.2924 6.1486 3.9110 H 0 0 0 0 0 0 -4.2366 5.0079 4.8364 H 0 0 0 0 0 0 -3.3455 5.9653 6.9727 H 0 0 0 0 0 0 -2.3558 7.1001 6.0590 H 0 0 0 0 0 0 -4.3873 7.9812 6.6952 H 0 0 0 0 0 0 -0.7836 5.2505 1.0897 H 0 0 0 0 0 0 -0.9816 5.9460 2.6248 H 0 0 0 0 0 0 1.4002 2.6938 0.3047 H 0 0 0 0 0 0 3.1455 0.9116 0.5105 H 0 0 0 0 0 0 0.1236 -2.1105 -0.0579 H 0 0 0 0 0 0 -1.6198 -0.3267 -0.2612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02331058 > 94.3464 > 7.93179e-05 > 1 > ZINC02331058-2197 $$$$ ZINC02331659 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.5078 -2.0023 1.5284 C 0 0 0 0 0 0 0.4607 -1.3195 0.8566 O 0 0 0 0 0 0 0.5942 0.0350 0.6320 C 0 0 0 0 0 0 1.7090 0.7963 1.0658 C 0 0 0 0 0 0 1.7735 2.1797 0.8171 C 0 0 0 0 0 0 0.7342 2.8177 0.1159 C 0 0 0 0 0 0 -0.3684 2.0643 -0.3329 C 0 0 0 0 0 0 -0.4580 0.6779 -0.0603 C 0 0 0 0 0 0 -1.5340 -0.0961 -0.4399 O 0 0 0 0 0 0 -2.7375 0.5655 -0.8029 C 0 0 0 0 0 0 0.7788 4.3165 -0.1230 C 0 0 0 0 0 0 0.1544 5.1023 0.9579 N 0 0 1 0 0 0 -1.2013 4.7851 1.1927 N 0 0 0 0 0 0 -1.5089 3.9780 2.3267 C 0 0 0 0 0 0 -2.7156 3.5821 2.6410 N 0 0 0 0 0 0 -3.7450 4.0029 1.7844 C 0 0 0 0 0 0 -5.1502 3.7315 1.8227 C 0 0 0 0 0 0 -6.0155 2.9963 2.6618 C 0 0 0 0 0 0 -7.3984 2.9365 2.4005 C 0 0 0 0 0 0 -7.9448 3.6123 1.2916 C 0 0 0 0 0 0 -7.1091 4.3540 0.4338 C 0 0 0 0 0 0 -5.7296 4.4111 0.6979 C 0 0 0 0 0 0 -4.6824 5.0453 0.0425 N 0 0 0 0 0 0 -4.7129 5.6194 -0.7879 H 0 0 0 0 0 0 -3.5018 4.7882 0.7082 C 0 0 0 0 0 0 -2.1636 5.2513 0.3476 C 0 0 0 0 0 0 -1.9751 5.9573 -0.6449 O 0 0 0 0 0 0 -8.5349 1.9374 3.5515 Br 0 0 0 0 0 0 1.2524 -3.0587 1.6092 H 0 0 0 0 0 0 2.4473 -1.9319 0.9786 H 0 0 0 0 0 0 1.6486 -1.6194 2.5399 H 0 0 0 0 0 0 2.5274 0.3407 1.6009 H 0 0 0 0 0 0 2.6254 2.7456 1.1656 H 0 0 0 0 0 0 -1.1507 2.5745 -0.8733 H 0 0 0 0 0 0 -3.5339 -0.1710 -0.9088 H 0 0 0 0 0 0 -3.0504 1.2810 -0.0403 H 0 0 0 0 0 0 -2.6356 1.0785 -1.7598 H 0 0 0 0 0 0 1.8165 4.6349 -0.2311 H 0 0 0 0 0 0 0.2914 4.5501 -1.0712 H 0 0 0 0 0 0 0.6899 5.0313 1.8199 H 0 0 0 0 0 0 -0.6383 3.6994 2.9230 H 0 0 0 0 0 0 -5.6052 2.4753 3.5129 H 0 0 0 0 0 0 -9.0078 3.5569 1.1047 H 0 0 0 0 0 0 -7.5280 4.8713 -0.4159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02331659 > 18.6488 > 0.000138364 > 1 > 12_S_13_11_40 > 12_S_13_11_40 > ZINC02331659-2198 $$$$ ZINC02333045 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4972 -1.5802 0.8510 C 0 0 0 0 0 0 -1.0034 -1.2471 0.9939 C 0 0 0 0 0 0 -0.3097 -1.2056 -0.2885 N 0 0 0 0 0 0 0.1201 -0.1358 -0.9979 C 0 0 0 0 0 0 0.7682 -0.4815 -2.1150 N 0 0 0 0 0 0 0.7643 -1.8550 -2.1485 N 0 0 0 0 0 0 0.1228 -2.2357 -1.0442 C 0 0 0 0 0 0 -0.1364 -3.9174 -0.5741 S 0 0 0 0 0 0 0.5439 -4.7443 -2.0556 C 0 0 0 0 0 0 0.4565 -6.2705 -2.0363 C 0 0 0 0 0 0 0.8023 -6.9218 -3.0210 O 0 0 0 0 0 0 -0.0003 -6.8583 -0.9245 N 0 0 0 0 0 0 -0.1079 -8.2430 -0.8346 N 0 0 0 0 0 0 -0.5932 -8.9101 0.2797 C 0 0 0 0 0 0 -1.0034 -8.2701 1.3906 C 0 0 0 0 0 0 -0.6103 -10.3370 0.1219 C 0 0 0 0 0 0 -0.9967 -11.3606 0.9448 C 0 0 0 0 0 0 -0.7784 -12.5702 0.2279 C 0 0 0 0 0 0 -0.2730 -12.2013 -0.9854 C 0 0 0 0 0 0 -0.1645 -10.8478 -1.0664 O 0 0 0 0 0 0 -0.0539 1.2614 -0.6122 C 0 0 0 0 0 0 -1.3379 1.7891 -0.3578 C 0 0 0 0 0 0 -1.4898 3.1368 0.0227 C 0 0 0 0 0 0 -0.3579 3.9681 0.1478 C 0 0 0 0 0 0 0.9251 3.4471 -0.1173 C 0 0 0 0 0 0 1.0751 2.0992 -0.4975 C 0 0 0 0 0 0 -0.5203 5.4193 0.5500 C 0 0 0 0 0 0 -3.0159 -0.8571 0.2226 H 0 0 0 0 0 0 -2.6471 -2.5666 0.4112 H 0 0 0 0 0 0 -2.9867 -1.5802 1.8253 H 0 0 0 0 0 0 -0.5136 -1.9888 1.6260 H 0 0 0 0 0 0 -0.8769 -0.2907 1.5016 H 0 0 0 0 0 0 0.0159 -4.3865 -2.9402 H 0 0 0 0 0 0 1.5917 -4.4667 -2.1745 H 0 0 0 0 0 0 -0.2890 -6.3254 -0.1173 H 0 0 0 0 0 0 0.1845 -8.7701 -1.6537 H 0 0 0 0 0 0 -1.3757 -8.8244 2.2394 H 0 0 0 0 0 0 -0.9814 -7.1961 1.4865 H 0 0 0 0 0 0 -1.3898 -11.2510 1.9444 H 0 0 0 0 0 0 -0.9670 -13.5815 0.5576 H 0 0 0 0 0 0 0.0473 -12.7433 -1.8638 H 0 0 0 0 0 0 -2.2109 1.1642 -0.4654 H 0 0 0 0 0 0 -2.4783 3.5307 0.2110 H 0 0 0 0 0 0 1.7986 4.0782 -0.0355 H 0 0 0 0 0 0 2.0593 1.7037 -0.7062 H 0 0 0 0 0 0 -0.6422 6.0432 -0.3358 H 0 0 0 0 0 0 -1.3949 5.5526 1.1874 H 0 0 0 0 0 0 0.3528 5.7712 1.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02333045 > -2.72491 > 0.0001012 > 1 > ZINC02333045-2199 $$$$ ZINC02333423 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.9515 -1.2383 3.1029 C 0 0 0 0 0 0 -6.4994 0.0898 2.8996 O 0 0 0 0 0 0 -7.4914 0.9187 2.3100 C 0 0 0 0 0 0 -6.9085 2.3240 2.1412 C 0 0 0 0 0 0 -5.6344 2.2338 1.4490 N 0 0 0 0 0 0 -4.9681 3.2653 0.9223 C 0 0 0 0 0 0 -5.4323 4.4041 0.9413 O 0 0 0 0 0 0 -3.6600 2.9370 0.3002 C 0 0 0 0 0 0 -3.1233 3.5478 -0.8729 C 0 0 0 0 0 0 -1.8485 3.0147 -1.1872 C 0 0 0 0 0 0 -1.0799 3.3828 -2.2531 N 0 0 0 0 0 0 -1.6442 4.3418 -3.0263 C 0 0 0 0 0 0 -0.9423 4.8111 -4.1563 C 0 0 0 0 0 0 -1.4839 5.8048 -4.9920 C 0 0 0 0 0 0 -2.7479 6.3455 -4.7027 C 0 0 0 0 0 0 -3.4617 5.8885 -3.5799 C 0 0 0 0 0 0 -2.9343 4.8932 -2.7312 C 0 0 0 0 0 0 -3.6652 4.4875 -1.6614 N 0 0 0 0 0 0 -1.5890 2.0645 -0.2022 N 0 0 0 0 0 0 -2.6780 2.0482 0.6828 C 0 0 0 0 0 0 -2.7187 1.2251 1.8152 N 0 0 0 0 0 0 -0.4198 1.2716 -0.1253 C 0 0 0 0 0 0 -0.5190 -0.1358 -0.0633 C 0 0 0 0 0 0 0.6457 -0.9249 0.0114 C 0 0 0 0 0 0 1.9128 -0.3090 0.0217 C 0 0 0 0 0 0 2.0157 1.0940 -0.0446 C 0 0 0 0 0 0 0.8523 1.8833 -0.1179 C 0 0 0 0 0 0 3.5685 1.8443 -0.0344 Cl 0 0 0 0 0 0 -7.8123 -1.2649 3.7725 H 0 0 0 0 0 0 -7.2272 -1.7113 2.1593 H 0 0 0 0 0 0 -6.1565 -1.8312 3.5554 H 0 0 0 0 0 0 -8.3845 0.9565 2.9360 H 0 0 0 0 0 0 -7.7865 0.5165 1.3391 H 0 0 0 0 0 0 -6.7494 2.7891 3.1150 H 0 0 0 0 0 0 -7.6026 2.9601 1.5886 H 0 0 0 0 0 0 -5.1987 1.3229 1.4129 H 0 0 0 0 0 0 0.0298 4.3985 -4.3823 H 0 0 0 0 0 0 -0.9284 6.1503 -5.8520 H 0 0 0 0 0 0 -3.1717 7.1099 -5.3379 H 0 0 0 0 0 0 -4.4327 6.3070 -3.3589 H 0 0 0 0 0 0 -1.9229 0.6650 2.0918 H 0 0 0 0 0 0 -3.4091 1.3157 2.5506 H 0 0 0 0 0 0 -1.4910 -0.6087 -0.0778 H 0 0 0 0 0 0 0.5679 -2.0015 0.0569 H 0 0 0 0 0 0 2.8085 -0.9107 0.0768 H 0 0 0 0 0 0 0.9371 2.9589 -0.1745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC02333423 > 66.5549 > 9.493e-05 > 1 > ZINC02333423-2200 $$$$ ZINC02334145 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.5999 -0.4225 0.0291 C 0 0 0 0 0 0 -4.7755 1.0439 0.0436 N 0 0 0 0 0 0 -6.0334 1.5723 0.0573 C 0 0 0 0 0 0 -7.0577 0.8845 0.0536 O 0 0 0 0 0 0 -6.0886 3.0608 0.0757 C 0 0 0 0 0 0 -7.2286 3.9274 0.0962 C 0 0 0 0 0 0 -6.8591 5.2498 0.0944 C 0 0 0 0 0 0 -5.1268 5.4489 0.0679 S 0 0 0 0 0 0 -4.8907 3.7232 0.0650 C 0 0 0 0 0 0 -3.6288 3.1793 0.0481 N 0 0 0 0 0 0 -3.6155 1.8757 0.0393 C 0 0 0 0 0 0 -2.4124 1.1921 0.0237 N 0 0 0 0 0 0 -1.1955 1.8548 0.0171 N 0 0 0 0 0 0 -0.0633 1.1511 0.0018 C 0 0 0 0 0 0 -0.0855 -0.0813 -0.0066 O 0 0 0 0 0 0 1.1168 1.9943 -0.0033 C 0 0 0 0 0 0 2.3464 1.4420 -0.0185 C 0 0 0 0 0 0 3.6307 2.1649 -0.0253 C 0 0 0 0 0 0 3.7127 3.5775 -0.0162 C 0 0 0 0 0 0 4.9654 4.2222 -0.0233 C 0 0 0 0 0 0 6.1504 3.4636 -0.0396 C 0 0 0 0 0 0 6.0803 2.0584 -0.0487 C 0 0 0 0 0 0 4.8272 1.4154 -0.0416 C 0 0 0 0 0 0 -7.7967 6.4111 0.1053 C 0 0 0 0 0 0 -9.2248 5.9889 -0.2833 C 0 0 0 0 0 0 -9.6350 4.6765 0.4139 C 0 0 0 0 0 0 -8.6767 3.5096 0.0913 C 0 0 0 0 0 0 -4.0448 -0.7542 0.9076 H 0 0 0 0 0 0 -5.5376 -0.9803 0.0355 H 0 0 0 0 0 0 -4.0654 -0.7387 -0.8677 H 0 0 0 0 0 0 -2.3138 0.1842 0.0157 H 0 0 0 0 0 0 -1.2646 2.8653 0.0247 H 0 0 0 0 0 0 0.9986 3.0661 0.0053 H 0 0 0 0 0 0 2.4234 0.3623 -0.0267 H 0 0 0 0 0 0 2.8247 4.1894 -0.0038 H 0 0 0 0 0 0 5.0165 5.3013 -0.0163 H 0 0 0 0 0 0 7.1110 3.9584 -0.0450 H 0 0 0 0 0 0 6.9876 1.4721 -0.0611 H 0 0 0 0 0 0 4.7909 0.3355 -0.0487 H 0 0 0 0 0 0 -7.8048 6.8452 1.1056 H 0 0 0 0 0 0 -7.4399 7.1916 -0.5675 H 0 0 0 0 0 0 -9.9300 6.7887 -0.0553 H 0 0 0 0 0 0 -9.2695 5.8359 -1.3624 H 0 0 0 0 0 0 -9.6274 4.8471 1.4912 H 0 0 0 0 0 0 -10.6583 4.4027 0.1557 H 0 0 0 0 0 0 -8.9253 3.1048 -0.8902 H 0 0 0 0 0 0 -8.8475 2.6995 0.8010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02334145 > -20.2551 > 6.23694e-05 > 1 > ZINC02334145-2201 $$$$ ZINC02335049 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.4503 -7.0154 -5.5133 C 0 0 0 0 0 0 6.3114 -6.1907 -6.2843 O 0 0 0 0 0 0 6.7344 -5.0003 -5.7354 C 0 0 0 0 0 0 7.5905 -4.2043 -6.5203 C 0 0 0 0 0 0 8.0728 -2.9716 -6.0398 C 0 0 0 0 0 0 7.7013 -2.5033 -4.7613 C 0 0 0 0 0 0 6.8489 -3.3041 -3.9692 C 0 0 0 0 0 0 6.3671 -4.5385 -4.4478 C 0 0 0 0 0 0 8.2110 -1.2158 -4.2522 C 0 0 0 0 0 0 9.4777 -0.8127 -4.4648 C 0 0 0 0 0 0 7.2630 -0.4352 -3.5864 N 0 0 0 0 0 0 7.5599 0.7824 -3.0688 N 0 0 0 0 0 0 6.5216 1.3195 -2.5266 C 0 0 0 0 0 0 6.6316 2.5627 -1.9477 N 0 0 0 0 0 0 5.5535 3.1055 -1.3805 C 0 0 0 0 0 0 5.5654 4.1945 -0.8136 O 0 0 0 0 0 0 4.2864 2.2618 -1.4900 C 0 0 1 0 0 0 3.5850 2.7973 -2.1301 H 0 0 0 0 0 0 4.8071 0.7539 -2.3300 S 0 0 0 0 0 0 3.6534 1.9924 -0.1104 C 0 0 0 0 0 0 2.3264 1.2579 -0.2001 C 0 0 0 0 0 0 1.1504 1.9633 -0.5332 C 0 0 0 0 0 0 -0.0805 1.2839 -0.6214 C 0 0 0 0 0 0 -0.1413 -0.1011 -0.3759 C 0 0 0 0 0 0 1.0295 -0.8072 -0.0407 C 0 0 0 0 0 0 2.2614 -0.1299 0.0485 C 0 0 0 0 0 0 -1.6484 -0.9320 -0.4859 Cl 0 0 0 0 0 0 5.9280 -7.3330 -4.5855 H 0 0 0 0 0 0 4.5128 -6.5075 -5.2829 H 0 0 0 0 0 0 5.2073 -7.9127 -6.0823 H 0 0 0 0 0 0 7.8793 -4.5451 -7.5036 H 0 0 0 0 0 0 8.7223 -2.3782 -6.6662 H 0 0 0 0 0 0 6.5715 -2.9792 -2.9774 H 0 0 0 0 0 0 5.7206 -5.1147 -3.8043 H 0 0 0 0 0 0 10.1824 -1.4343 -4.9962 H 0 0 0 0 0 0 9.8366 0.1419 -4.1102 H 0 0 0 0 0 0 6.2957 -0.7430 -3.5238 H 0 0 0 0 0 0 7.5157 3.0440 -1.9380 H 0 0 0 0 0 0 3.4835 2.9365 0.4104 H 0 0 0 0 0 0 4.3444 1.4276 0.5171 H 0 0 0 0 0 0 1.1852 3.0269 -0.7218 H 0 0 0 0 0 0 -0.9808 1.8234 -0.8765 H 0 0 0 0 0 0 0.9797 -1.8696 0.1477 H 0 0 0 0 0 0 3.1540 -0.6827 0.3042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02335049 > 17_S_19_15_20_18 > -18.7881 > 9.08459e-05 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC02335049-2202 $$$$ ZINC02335645 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.0874 0.1833 -2.9812 C 0 0 0 0 0 0 6.6435 -0.0142 -1.6493 O 0 0 0 0 0 0 5.2580 -0.3096 -1.5763 C 0 0 0 0 0 0 4.8607 -0.4665 -0.1051 C 0 0 0 0 0 0 3.4713 -0.8652 0.0248 N 0 0 0 0 0 0 2.9749 -2.1734 0.0405 C 0 0 0 0 0 0 1.6041 -2.1991 0.1815 C 0 0 0 0 0 0 1.2454 -0.8186 0.2254 C 0 0 0 0 0 0 2.3936 0.0054 0.1295 C 0 0 0 0 0 0 2.3952 1.3680 0.1421 N 0 0 0 0 0 0 1.1582 1.9090 0.2649 C 0 0 0 0 0 0 1.0248 3.3131 0.2890 C 0 0 0 0 0 0 -0.2354 3.9255 0.4158 C 0 0 0 0 0 0 -1.3889 3.1305 0.5212 C 0 0 0 0 0 0 -1.2743 1.7286 0.4992 C 0 0 0 0 0 0 -0.0195 1.0973 0.3727 C 0 0 0 0 0 0 0.0337 -0.2596 0.3571 N 0 0 0 0 0 0 0.6542 -3.3366 0.2592 C 0 0 0 0 0 0 -0.4355 -3.3282 -0.3117 O 0 0 0 0 0 0 1.0534 -4.3718 1.0099 N 0 0 0 0 0 0 0.2432 -5.5222 1.3933 C 0 0 0 0 0 0 -0.7297 -5.2266 2.4947 C 0 0 0 0 0 0 -1.7550 -4.3133 2.5069 C 0 0 0 0 0 0 -2.4804 -4.2962 3.7338 C 0 0 0 0 0 0 -2.0010 -5.1993 4.6452 C 0 0 0 0 0 0 -0.6451 -6.0892 4.0107 S 0 0 0 0 0 0 3.8080 -3.2895 -0.0833 N 0 0 0 0 0 0 6.5710 1.0223 -3.4498 H 0 0 0 0 0 0 8.1549 0.4039 -2.9830 H 0 0 0 0 0 0 6.9279 -0.7090 -3.5882 H 0 0 0 0 0 0 5.0467 -1.2297 -2.1238 H 0 0 0 0 0 0 4.6738 0.4896 -2.0360 H 0 0 0 0 0 0 5.0097 0.4728 0.4282 H 0 0 0 0 0 0 5.4901 -1.2073 0.3871 H 0 0 0 0 0 0 1.9086 3.9284 0.2085 H 0 0 0 0 0 0 -0.3144 5.0030 0.4317 H 0 0 0 0 0 0 -2.3612 3.5917 0.6183 H 0 0 0 0 0 0 -2.1630 1.1199 0.5792 H 0 0 0 0 0 0 1.9564 -4.2701 1.4474 H 0 0 0 0 0 0 -0.2983 -5.8905 0.5200 H 0 0 0 0 0 0 0.9138 -6.3274 1.6940 H 0 0 0 0 0 0 -2.0085 -3.6601 1.6834 H 0 0 0 0 0 0 -3.3154 -3.6300 3.8978 H 0 0 0 0 0 0 -2.3578 -5.3969 5.6458 H 0 0 0 0 0 0 3.4568 -4.2202 -0.2671 H 0 0 0 0 0 0 4.8063 -3.2141 -0.2276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02335645 > 52.6447 > 6.08968e-05 > 1 > ZINC02335645-2203 $$$$ ZINC02335783 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0515 -7.3466 -7.9259 C 0 0 0 0 0 0 1.1455 -6.0678 -7.1187 C 0 0 0 0 0 0 1.9685 -5.0071 -7.5503 C 0 0 0 0 0 0 2.0499 -3.8224 -6.7930 C 0 0 0 0 0 0 1.3147 -3.6889 -5.5955 C 0 0 0 0 0 0 0.4857 -4.7484 -5.1716 C 0 0 0 0 0 0 0.4037 -5.9342 -5.9272 C 0 0 0 0 0 0 -0.3914 -6.9471 -5.5066 F 0 0 0 0 0 0 1.3662 -2.5590 -4.8636 N 0 0 0 0 0 0 2.3487 -1.7240 -4.4731 C 0 0 0 0 0 0 2.0407 -0.5644 -3.7201 C 0 0 0 0 0 0 2.9977 0.2565 -3.2416 N 0 0 0 0 0 0 4.2814 -0.0601 -3.5372 C 0 0 0 0 0 0 5.3279 0.7591 -3.0678 C 0 0 0 0 0 0 6.6722 0.4581 -3.3590 C 0 0 0 0 0 0 6.9832 -0.6763 -4.1298 C 0 0 0 0 0 0 5.9482 -1.5046 -4.6044 C 0 0 0 0 0 0 4.5981 -1.2168 -4.3202 C 0 0 0 0 0 0 3.6241 -2.0379 -4.7813 N 0 0 0 0 0 0 0.7695 -0.2527 -3.4490 N 0 0 0 0 0 0 -0.1220 -0.9293 -2.1607 S 0 0 0 0 0 0 -0.4031 -2.3053 -2.5970 O 0 0 0 0 0 0 -1.2038 0.0262 -1.8894 O 0 0 0 0 0 0 1.0467 -0.9367 -0.8022 C 0 0 0 0 0 0 1.2125 0.2251 -0.0236 C 0 0 0 0 0 0 2.1585 0.2327 1.0221 C 0 0 0 0 0 0 2.9326 -0.9164 1.2803 C 0 0 0 0 0 0 2.7635 -2.0758 0.4970 C 0 0 0 0 0 0 1.8183 -2.0887 -0.5492 C 0 0 0 0 0 0 3.8421 -0.9059 2.2813 F 0 0 0 0 0 0 0.0219 -7.5156 -8.2425 H 0 0 0 0 0 0 1.6815 -7.3090 -8.8146 H 0 0 0 0 0 0 1.3650 -8.1969 -7.3195 H 0 0 0 0 0 0 2.5411 -5.0938 -8.4618 H 0 0 0 0 0 0 2.6831 -3.0170 -7.1363 H 0 0 0 0 0 0 -0.0927 -4.6687 -4.2628 H 0 0 0 0 0 0 0.5687 -2.4838 -4.2347 H 0 0 0 0 0 0 5.0870 1.6305 -2.4775 H 0 0 0 0 0 0 7.4635 1.0979 -2.9911 H 0 0 0 0 0 0 8.0144 -0.9128 -4.3566 H 0 0 0 0 0 0 6.1830 -2.3785 -5.1937 H 0 0 0 0 0 0 0.2216 -0.3995 -4.2814 H 0 0 0 0 0 0 0.6197 1.1021 -0.2407 H 0 0 0 0 0 0 2.2962 1.1183 1.6248 H 0 0 0 0 0 0 3.3624 -2.9513 0.7010 H 0 0 0 0 0 0 1.6858 -2.9709 -1.1590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02335783 > -16.0558 > 0.000129887 > 1 > ZINC02335783-2204 $$$$ ZINC02337373 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -2.4734 1.8435 2.5670 C 0 0 0 0 0 0 -2.1765 1.2767 1.1704 C 0 0 0 0 0 0 -2.9420 2.0850 0.0880 C 0 0 0 0 0 0 -2.2223 2.0809 -1.2245 C 0 0 0 0 0 0 -0.9390 1.5899 -1.3477 C 0 0 0 0 0 0 -0.2750 1.6995 -2.9913 S 0 0 0 0 0 0 -1.7740 2.4347 -3.5224 C 0 0 0 0 0 0 -2.6710 2.5586 -2.4834 C 0 0 0 0 0 0 -3.8905 3.1755 -2.9813 C 0 0 0 0 0 0 -4.8712 3.3833 -2.1565 N 0 0 0 0 0 0 -5.8321 3.9757 -3.0066 N 0 0 0 0 0 0 -5.3363 4.0694 -4.2696 C 0 0 0 0 0 0 -4.0768 3.5458 -4.2376 N 0 0 0 0 0 0 -3.0932 3.3669 -5.1976 C 0 0 0 0 0 0 -1.9241 2.8027 -4.8370 N 0 0 0 0 0 0 -3.2283 3.7219 -6.4816 N 0 0 0 0 0 0 -6.1659 4.7402 -5.6811 S 0 0 0 0 0 0 -7.7371 5.2095 -4.8984 C 0 0 0 0 0 0 -8.6979 5.8445 -5.9106 C 0 0 0 0 0 0 -10.0153 6.2416 -5.2731 C 0 0 0 0 0 0 -11.0877 5.3257 -5.2329 C 0 0 0 0 0 0 -12.3091 5.6930 -4.6353 C 0 0 0 0 0 0 -12.4624 6.9761 -4.0754 C 0 0 0 0 0 0 -11.3933 7.8920 -4.1128 C 0 0 0 0 0 0 -10.1716 7.5258 -4.7102 C 0 0 0 0 0 0 -0.1699 0.9943 -0.2159 C 0 0 0 0 0 0 -0.7610 1.4473 1.0076 O 0 0 0 0 0 0 -2.5509 -0.2186 1.1366 C 0 0 0 0 0 0 -3.5368 1.7892 2.8017 H 0 0 0 0 0 0 -1.9336 1.2933 3.3382 H 0 0 0 0 0 0 -2.1695 2.8881 2.6422 H 0 0 0 0 0 0 -3.0442 3.1219 0.4104 H 0 0 0 0 0 0 -3.9608 1.7111 -0.0206 H 0 0 0 0 0 0 -4.0704 4.1554 -6.8376 H 0 0 0 0 0 0 -2.4731 3.5699 -7.1341 H 0 0 0 0 0 0 -8.1935 4.3235 -4.4547 H 0 0 0 0 0 0 -7.5360 5.9079 -4.0848 H 0 0 0 0 0 0 -8.2386 6.7257 -6.3602 H 0 0 0 0 0 0 -8.8917 5.1499 -6.7289 H 0 0 0 0 0 0 -10.9781 4.3383 -5.6579 H 0 0 0 0 0 0 -13.1286 4.9896 -4.6054 H 0 0 0 0 0 0 -13.3992 7.2571 -3.6163 H 0 0 0 0 0 0 -11.5101 8.8759 -3.6820 H 0 0 0 0 0 0 -9.3557 8.2340 -4.7323 H 0 0 0 0 0 0 -0.1739 -0.0942 -0.2740 H 0 0 0 0 0 0 0.8712 1.3157 -0.2485 H 0 0 0 0 0 0 -2.4032 -0.6544 0.1486 H 0 0 0 0 0 0 -1.9526 -0.7905 1.8463 H 0 0 0 0 0 0 -3.5997 -0.3665 1.3956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02337373 > 45.3002 > 6.90118e-05 > 1 > ZINC02337373-2205 $$$$ ZINC02337444 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.1344 0.1599 -0.8732 C 0 0 0 0 0 0 -2.6754 1.5034 -0.9109 O 0 0 0 0 0 0 -1.3982 1.7663 -0.4655 C 0 0 0 0 0 0 -0.5127 0.7849 0.0425 C 0 0 0 0 0 0 0.7739 1.1512 0.4798 C 0 0 0 0 0 0 1.1939 2.4924 0.4131 C 0 0 0 0 0 0 0.3262 3.4844 -0.1023 C 0 0 0 0 0 0 -0.9658 3.1062 -0.5274 C 0 0 0 0 0 0 0.6619 4.8648 -0.1903 N 0 0 0 0 0 0 1.8674 5.4582 -0.1357 C 0 0 0 0 0 0 2.9344 4.8613 -0.0132 O 0 0 0 0 0 0 1.8554 6.9843 -0.2598 C 0 0 0 0 0 0 3.2061 7.6368 0.0846 C 0 0 0 0 0 0 3.1141 9.4484 -0.0444 S 0 0 0 0 0 0 4.7704 9.8448 0.4035 C 0 0 0 0 0 0 5.7618 9.0300 0.7676 N 0 0 0 0 0 0 6.8416 9.8478 1.0114 N 0 0 0 0 0 0 6.4218 11.0964 0.7764 C 0 0 0 0 0 0 5.1192 11.1545 0.3897 O 0 0 0 0 0 0 7.1806 12.3426 0.8875 C 0 0 0 0 0 0 6.5775 13.5887 0.6012 C 0 0 0 0 0 0 7.3195 14.7812 0.7121 C 0 0 0 0 0 0 8.6686 14.7392 1.1094 C 0 0 0 0 0 0 9.2786 13.5025 1.3968 C 0 0 0 0 0 0 8.5358 12.3101 1.2857 C 0 0 0 0 0 0 9.3741 15.9002 1.2124 O 0 0 0 0 0 0 -2.5167 -0.4901 -1.4944 H 0 0 0 0 0 0 -3.1543 -0.2260 0.1469 H 0 0 0 0 0 0 -4.1519 0.1163 -1.2615 H 0 0 0 0 0 0 -0.7958 -0.2542 0.1107 H 0 0 0 0 0 0 1.4444 0.4004 0.8716 H 0 0 0 0 0 0 2.1839 2.7340 0.7701 H 0 0 0 0 0 0 -1.6489 3.8461 -0.9171 H 0 0 0 0 0 0 -0.1135 5.4849 -0.3591 H 0 0 0 0 0 0 1.5729 7.2442 -1.2803 H 0 0 0 0 0 0 1.0834 7.3840 0.3985 H 0 0 0 0 0 0 3.5092 7.3664 1.0976 H 0 0 0 0 0 0 3.9855 7.2734 -0.5876 H 0 0 0 0 0 0 5.5427 13.6388 0.2948 H 0 0 0 0 0 0 6.8529 15.7307 0.4919 H 0 0 0 0 0 0 10.3133 13.4538 1.7029 H 0 0 0 0 0 0 9.0095 11.3641 1.5076 H 0 0 0 0 0 0 10.2712 15.7817 1.4835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02337444 > 5.07874 > 0.000178986 > 1 > ZINC02337444-2206 $$$$ ZINC02337503 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4559 -0.0161 -1.8889 C 0 0 0 0 0 0 -2.0906 1.3515 -1.7744 O 0 0 0 0 0 0 -1.1511 1.6957 -0.8270 C 0 0 0 0 0 0 -0.5335 0.7761 0.0549 C 0 0 0 0 0 0 0.4133 1.2239 0.9949 C 0 0 0 0 0 0 0.7579 2.5863 1.0653 C 0 0 0 0 0 0 0.1586 3.5178 0.1845 C 0 0 0 0 0 0 -0.7975 3.0577 -0.7468 C 0 0 0 0 0 0 0.4351 4.9142 0.1952 N 0 0 0 0 0 0 1.4576 5.5827 0.7579 C 0 0 0 0 0 0 2.3721 5.0586 1.3890 O 0 0 0 0 0 0 1.4417 7.1017 0.5681 C 0 0 0 0 0 0 2.8505 7.7204 0.5513 C 0 0 0 0 0 0 2.7772 9.5178 0.2719 S 0 0 0 0 0 0 4.4907 9.9992 0.3863 C 0 0 0 0 0 0 4.6808 11.3129 0.5556 N 0 0 0 0 0 0 6.0135 11.5905 0.6222 C 0 0 0 0 0 0 7.0390 10.6123 0.5206 C 0 0 0 0 0 0 8.2886 11.3202 0.6408 C 0 0 0 0 0 0 9.6545 10.9545 0.6261 C 0 0 0 0 0 0 10.6663 11.9233 0.7741 C 0 0 0 0 0 0 10.3275 13.2794 0.9399 C 0 0 0 0 0 0 8.9758 13.6701 0.9581 C 0 0 0 0 0 0 7.9632 12.7017 0.8102 C 0 0 0 0 0 0 6.5773 12.8461 0.7960 N 0 0 0 0 0 0 6.0591 13.7055 0.8943 H 0 0 0 0 0 0 6.7154 9.3234 0.3471 N 0 0 0 0 0 0 5.4065 9.0209 0.2777 N 0 0 0 0 0 0 -1.5986 -0.6372 -2.1521 H 0 0 0 0 0 0 -2.9029 -0.3880 -0.9660 H 0 0 0 0 0 0 -3.1969 -0.1255 -2.6807 H 0 0 0 0 0 0 -0.7696 -0.2767 0.0338 H 0 0 0 0 0 0 0.8786 0.5199 1.6692 H 0 0 0 0 0 0 1.4798 2.8902 1.8084 H 0 0 0 0 0 0 -1.2741 3.7501 -1.4246 H 0 0 0 0 0 0 -0.2077 5.4823 -0.3323 H 0 0 0 0 0 0 0.9306 7.3471 -0.3633 H 0 0 0 0 0 0 0.8567 7.5394 1.3773 H 0 0 0 0 0 0 3.3613 7.5335 1.4974 H 0 0 0 0 0 0 3.4529 7.2593 -0.2329 H 0 0 0 0 0 0 9.9199 9.9147 0.4993 H 0 0 0 0 0 0 11.7045 11.6236 0.7603 H 0 0 0 0 0 0 11.1062 14.0201 1.0533 H 0 0 0 0 0 0 8.7219 14.7125 1.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC02337503 > 23.9169 > 0.000114003 > 1 > ZINC02337503-2207 $$$$ ZINC02338718 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2363 8.0650 4.5931 C 0 0 0 0 0 0 1.9171 8.7487 3.3902 O 0 0 0 0 0 0 1.6548 8.0063 2.2581 C 0 0 0 0 0 0 1.6840 6.5891 2.2291 C 0 0 0 0 0 0 1.4035 5.8951 1.0349 C 0 0 0 0 0 0 1.0958 6.6118 -0.1287 C 0 0 0 0 0 0 1.0640 8.0187 -0.1187 C 0 0 0 0 0 0 1.3436 8.7254 1.0787 C 0 0 0 0 0 0 1.3317 10.1019 1.1719 O 0 0 0 0 0 0 1.0312 10.8619 0.0114 C 0 0 0 0 0 0 0.8206 5.8835 -1.3042 N 0 0 0 0 0 0 0.6246 6.3978 -2.1527 H 0 0 0 0 0 0 0.8012 4.5282 -1.3980 C 0 0 0 0 0 0 0.4507 3.8630 -2.8844 S 0 0 0 0 0 0 1.0715 3.8371 -0.2308 N 0 0 0 0 0 0 1.4299 4.3968 0.9628 C 0 0 0 0 0 0 1.7704 3.7432 1.9528 O 0 0 0 0 0 0 1.0849 2.4082 -0.1993 N 0 0 0 0 0 0 0.0471 1.5769 0.0600 C 0 0 0 0 0 0 0.3210 0.0277 0.5866 S 0 0 0 0 0 0 -1.1640 2.1481 -0.1642 N 0 0 0 0 0 0 -2.4440 1.4788 0.0532 C 0 0 0 0 0 0 -3.6095 2.4027 -0.3222 C 0 0 0 0 0 0 -4.9524 1.7342 -0.1067 C 0 0 0 0 0 0 -5.5516 0.9964 -1.1494 C 0 0 0 0 0 0 -6.7976 0.3716 -0.9478 C 0 0 0 0 0 0 -7.4483 0.4811 0.2964 C 0 0 0 0 0 0 -6.8516 1.2149 1.3398 C 0 0 0 0 0 0 -5.6056 1.8402 1.1394 C 0 0 0 0 0 0 1.4162 7.4230 4.9173 H 0 0 0 0 0 0 3.1434 7.4689 4.4851 H 0 0 0 0 0 0 2.4147 8.7942 5.3833 H 0 0 0 0 0 0 1.9197 6.0143 3.1125 H 0 0 0 0 0 0 0.8240 8.5411 -1.0316 H 0 0 0 0 0 0 1.0681 11.9228 0.2589 H 0 0 0 0 0 0 1.7584 10.6840 -0.7818 H 0 0 0 0 0 0 0.0283 10.6455 -0.3589 H 0 0 0 0 0 0 2.0185 2.0855 0.0086 H 0 0 0 0 0 0 -1.1930 3.0478 -0.6172 H 0 0 0 0 0 0 -2.4867 0.5676 -0.5464 H 0 0 0 0 0 0 -2.5271 1.1782 1.0991 H 0 0 0 0 0 0 -3.5726 3.3184 0.2694 H 0 0 0 0 0 0 -3.5294 2.7054 -1.3674 H 0 0 0 0 0 0 -5.0575 0.9032 -2.1060 H 0 0 0 0 0 0 -7.2533 -0.1942 -1.7475 H 0 0 0 0 0 0 -8.4032 -0.0000 0.4510 H 0 0 0 0 0 0 -7.3491 1.2960 2.2954 H 0 0 0 0 0 0 -5.1534 2.3972 1.9473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02338718 > -6.56566 > 0.000124469 > 1 > ZINC02338718-2208 $$$$ ZINC02341990 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.1528 -0.7355 0.7517 C 0 0 0 0 0 0 0.0693 -0.0140 0.2872 C 0 0 0 0 0 0 1.3381 -0.4788 0.0810 C 0 0 0 0 0 0 2.0603 0.6711 -0.3492 C 0 0 0 0 0 0 1.2998 1.7578 -0.4100 N 0 0 0 0 0 0 0.0780 1.3391 -0.0142 N 0 0 0 0 0 0 -1.0136 2.3014 0.0380 C 0 0 0 0 0 0 -1.4780 2.5510 1.4642 C 0 0 0 0 0 0 -2.8178 2.3073 1.8325 C 0 0 0 0 0 0 -3.2435 2.5410 3.1552 C 0 0 0 0 0 0 -2.3314 3.0148 4.1277 C 0 0 0 0 0 0 -0.9971 3.2761 3.7477 C 0 0 0 0 0 0 -0.5715 3.0427 2.4259 C 0 0 0 0 0 0 -2.7693 3.2867 5.5383 C 0 0 0 0 0 0 -2.2509 4.1735 6.2174 O 0 0 0 0 0 0 -3.7037 2.4651 6.0299 N 0 0 0 0 0 0 -4.1555 2.6091 7.3373 N 0 0 0 0 0 0 -5.0470 1.7341 7.9377 C 0 0 0 0 0 0 -5.5639 0.6538 7.3215 C 0 0 0 0 0 0 -5.3521 2.0452 9.3472 C 0 0 0 0 0 0 -5.5681 3.3814 9.7568 C 0 0 0 0 0 0 -5.8713 3.6804 11.0999 C 0 0 0 0 0 0 -5.9660 2.6454 12.0481 C 0 0 0 0 0 0 -5.7596 1.3115 11.6513 C 0 0 0 0 0 0 -5.4576 1.0136 10.3078 C 0 0 0 0 0 0 -6.3374 3.0103 13.6920 Cl 0 0 0 0 0 0 3.4989 0.6312 -0.6880 N 0 3 0 0 0 0 4.0776 -0.4478 -0.5891 O 0 0 0 0 0 0 4.0430 1.6697 -1.0511 O 0 5 0 0 0 0 -1.9972 -0.5435 0.0898 H 0 0 0 0 0 0 -0.9849 -1.8121 0.7760 H 0 0 0 0 0 0 -1.4290 -0.4171 1.7572 H 0 0 0 0 0 0 1.7131 -1.4821 0.2154 H 0 0 0 0 0 0 -0.6891 3.2460 -0.4018 H 0 0 0 0 0 0 -1.8324 1.9309 -0.5790 H 0 0 0 0 0 0 -3.5276 1.9484 1.1010 H 0 0 0 0 0 0 -4.2793 2.3686 3.4092 H 0 0 0 0 0 0 -0.2952 3.6598 4.4756 H 0 0 0 0 0 0 0.4547 3.2438 2.1491 H 0 0 0 0 0 0 -4.0940 1.7032 5.5000 H 0 0 0 0 0 0 -3.6941 3.3384 7.8739 H 0 0 0 0 0 0 -6.2462 -0.0057 7.8383 H 0 0 0 0 0 0 -5.3309 0.3993 6.2998 H 0 0 0 0 0 0 -5.5157 4.1871 9.0389 H 0 0 0 0 0 0 -6.0359 4.7038 11.4035 H 0 0 0 0 0 0 -5.8322 0.5172 12.3796 H 0 0 0 0 0 0 -5.2941 -0.0148 10.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02341990 > 30.4951 > 9.3376e-05 > 1 > ZINC02341990-2209 $$$$ ZINC02348830 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2133 -1.0026 1.8598 C 0 0 0 0 0 0 1.7495 -0.0634 0.8581 N 0 0 0 0 0 0 0.5002 0.5454 0.8495 C 0 0 0 0 0 0 0.4145 1.3748 -0.2376 C 0 0 0 0 0 0 1.6528 1.2904 -0.9507 C 0 0 0 0 0 0 2.4842 0.3753 -0.2382 C 0 0 0 0 0 0 3.7845 0.0652 -0.6780 C 0 0 0 0 0 0 4.2851 0.6639 -1.8492 C 0 0 0 0 0 0 3.4816 1.5662 -2.5722 C 0 0 0 0 0 0 2.1795 1.8744 -2.1269 C 0 0 0 0 0 0 -0.7403 2.1892 -0.6496 C 0 0 0 0 0 0 -2.0465 1.8889 -0.4765 C 0 0 0 0 0 0 -3.0670 2.8379 -0.8991 C 0 0 0 0 0 0 -3.9598 2.5915 -1.7051 O 0 0 0 0 0 0 -2.9948 3.9840 -0.2176 N 0 0 0 0 0 0 -4.0555 4.9819 -0.1866 C 0 0 0 0 0 0 -5.2267 4.5030 0.6883 C 0 0 0 0 0 0 -4.7395 4.1124 1.9579 O 0 0 0 0 0 0 -2.4607 0.6581 0.0424 N 0 0 0 0 0 0 -3.3995 0.4860 0.9894 C 0 0 0 0 0 0 -3.9121 1.4125 1.6211 O 0 0 0 0 0 0 -3.7561 -0.9473 1.2639 C 0 0 0 0 0 0 -2.7216 -1.8946 1.4594 C 0 0 0 0 0 0 -3.0221 -3.2415 1.7392 C 0 0 0 0 0 0 -4.3626 -3.6563 1.8304 C 0 0 0 0 0 0 -5.3988 -2.7234 1.6406 C 0 0 0 0 0 0 -5.1079 -1.3733 1.3590 C 0 0 0 0 0 0 -6.4411 -0.3001 1.1018 Cl 0 0 0 0 0 0 2.4639 -1.9517 1.3848 H 0 0 0 0 0 0 3.1027 -0.6051 2.3501 H 0 0 0 0 0 0 1.4427 -1.1745 2.6116 H 0 0 0 0 0 0 -0.2185 0.3551 1.6336 H 0 0 0 0 0 0 4.3932 -0.6285 -0.1189 H 0 0 0 0 0 0 5.2832 0.4312 -2.1946 H 0 0 0 0 0 0 3.8659 2.0243 -3.4734 H 0 0 0 0 0 0 1.5718 2.5657 -2.6908 H 0 0 0 0 0 0 -0.4848 3.1341 -1.1118 H 0 0 0 0 0 0 -2.2893 4.0524 0.4991 H 0 0 0 0 0 0 -3.6465 5.9085 0.2170 H 0 0 0 0 0 0 -4.4013 5.2044 -1.1979 H 0 0 0 0 0 0 -5.9560 5.3044 0.8116 H 0 0 0 0 0 0 -5.7496 3.6629 0.2272 H 0 0 0 0 0 0 -4.4653 3.1974 1.8957 H 0 0 0 0 0 0 -2.0453 -0.1611 -0.3691 H 0 0 0 0 0 0 -1.6854 -1.5939 1.4096 H 0 0 0 0 0 0 -2.2252 -3.9564 1.8896 H 0 0 0 0 0 0 -4.5984 -4.6885 2.0462 H 0 0 0 0 0 0 -6.4287 -3.0433 1.7068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC02348830 > -6.59529 > 0.000117691 > 1 > ZINC02348830-2210 $$$$ ZINC02350611 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 0.4505 4.0915 -0.2525 C 0 0 0 0 0 0 0.7383 2.9924 0.5789 C 0 0 0 0 0 0 -0.1676 1.9182 0.6658 C 0 0 0 0 0 0 -1.3665 1.9387 -0.0789 C 0 0 0 0 0 0 -1.6450 3.0368 -0.9215 C 0 0 0 0 0 0 -0.7404 4.1125 -1.0031 C 0 0 0 0 0 0 -2.3689 0.7982 0.0412 C 0 0 0 0 0 0 -2.7490 0.4822 1.4367 N 0 0 0 0 0 0 -2.2737 -0.6576 2.0157 C 0 0 0 0 0 0 -1.4567 -1.4121 1.4813 O 0 0 0 0 0 0 -2.8463 -0.9554 3.3508 C 0 0 0 0 0 0 -2.6202 -2.0677 4.2089 C 0 0 0 0 0 0 -3.3339 -1.9983 5.3490 C 0 0 0 0 0 0 -4.3210 -0.5708 5.4524 S 0 0 0 0 0 0 -3.7392 -0.0547 3.8762 C 0 0 0 0 0 0 -4.1575 1.1250 3.3082 N 0 0 0 0 0 0 -3.6276 1.3665 2.1401 C 0 0 0 0 0 0 -3.8925 2.5592 1.4909 N 0 0 0 0 0 0 -4.7145 3.5273 2.0454 N 0 0 0 0 0 0 -4.8287 4.7194 1.4586 C 0 0 0 0 0 0 -4.2744 4.9641 0.3856 O 0 0 0 0 0 0 -5.7267 5.7138 2.1358 C 0 0 0 0 0 0 -5.8640 5.7365 3.5446 C 0 0 0 0 0 0 -6.7009 6.6867 4.1628 C 0 0 0 0 0 0 -7.3992 7.6266 3.3813 C 0 0 0 0 0 0 -7.2557 7.6213 1.9809 C 0 0 0 0 0 0 -6.4190 6.6717 1.3622 C 0 0 0 0 0 0 -3.1339 -3.1266 6.2763 C 0 0 0 0 0 0 -2.0172 -3.9407 5.5674 C 0 0 0 0 0 0 -1.7883 -3.3000 4.1658 C 0 0 0 0 0 0 1.1445 4.9173 -0.3170 H 0 0 0 0 0 0 1.6549 2.9733 1.1510 H 0 0 0 0 0 0 0.0654 1.0785 1.3060 H 0 0 0 0 0 0 -2.5536 3.0727 -1.5069 H 0 0 0 0 0 0 -0.9612 4.9563 -1.6415 H 0 0 0 0 0 0 -3.2671 1.0185 -0.5382 H 0 0 0 0 0 0 -1.9368 -0.0628 -0.4721 H 0 0 0 0 0 0 -3.3420 2.9040 0.7094 H 0 0 0 0 0 0 -5.1648 3.2638 2.9126 H 0 0 0 0 0 0 -5.3245 5.0356 4.1656 H 0 0 0 0 0 0 -6.8034 6.6984 5.2386 H 0 0 0 0 0 0 -8.0392 8.3563 3.8561 H 0 0 0 0 0 0 -7.7843 8.3477 1.3804 H 0 0 0 0 0 0 -6.3077 6.6775 0.2865 H 0 0 0 0 0 0 -2.8287 -2.7829 7.2652 H 0 0 0 0 0 0 -4.0521 -3.7064 6.3756 H 0 0 0 0 0 0 -1.0973 -3.8618 6.1479 H 0 0 0 0 0 0 -2.2618 -5.0010 5.4990 H 0 0 0 0 0 0 -0.7362 -3.0722 3.9910 H 0 0 0 0 0 0 -2.1241 -3.9643 3.3689 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02350611 > 5.5396 > 9.34686e-05 > 1 > ZINC02350611-2211 $$$$ ZINC02350917 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.5570 8.3838 0.2340 C 0 0 0 0 0 0 0.8333 7.8932 -0.0627 S 0 0 0 0 0 0 0.9100 6.1144 0.0309 C 0 0 0 0 0 0 -0.2604 5.5132 -0.1393 N 0 0 0 0 0 0 -0.3065 4.1668 -0.0931 C 0 0 0 0 0 0 0.8734 3.4144 0.1204 C 0 0 0 0 0 0 1.1627 1.9904 0.2042 C 0 0 0 0 0 0 2.5009 1.7740 0.4469 C 0 0 0 0 0 0 3.4583 3.2208 0.5757 S 0 0 0 0 0 0 2.0425 4.2157 0.2907 C 0 0 0 0 0 0 2.1040 5.5749 0.2523 N 0 0 0 0 0 0 3.1284 0.4262 0.5975 C 0 0 0 0 0 0 2.0804 -0.6687 0.8595 C 0 0 0 0 0 0 0.8651 -0.5159 -0.0739 C 0 0 0 0 0 0 0.1772 0.8560 0.0749 C 0 0 0 0 0 0 -1.5072 3.5894 -0.2517 N 0 0 0 0 0 0 -2.4083 4.1736 -1.1396 N 0 0 0 0 0 0 -3.0417 3.4352 -2.0555 C 0 0 0 0 0 0 -2.9155 2.2097 -2.0928 O 0 0 0 0 0 0 -3.9296 4.1639 -3.0680 C 0 0 0 0 0 0 -3.7061 5.5695 -2.9776 O 0 0 0 0 0 0 -4.4074 6.3975 -3.8250 C 0 0 0 0 0 0 -5.3598 5.9486 -4.7743 C 0 0 0 0 0 0 -6.0305 6.8717 -5.6008 C 0 0 0 0 0 0 -5.7598 8.2484 -5.4899 C 0 0 0 0 0 0 -4.8159 8.7019 -4.5498 C 0 0 0 0 0 0 -4.1459 7.7787 -3.7240 C 0 0 0 0 0 0 2.6472 9.4690 0.2072 H 0 0 0 0 0 0 2.8915 8.0338 1.2108 H 0 0 0 0 0 0 3.2113 7.9644 -0.5306 H 0 0 0 0 0 0 3.8634 0.4384 1.4032 H 0 0 0 0 0 0 3.6770 0.1909 -0.3153 H 0 0 0 0 0 0 1.7368 -0.5953 1.8922 H 0 0 0 0 0 0 2.5312 -1.6559 0.7531 H 0 0 0 0 0 0 0.1440 -1.3169 0.0930 H 0 0 0 0 0 0 1.2089 -0.6273 -1.1034 H 0 0 0 0 0 0 -0.4850 1.0088 -0.7787 H 0 0 0 0 0 0 -0.4628 0.8336 0.9582 H 0 0 0 0 0 0 -1.4816 2.5793 -0.3215 H 0 0 0 0 0 0 -2.4241 5.1881 -1.1450 H 0 0 0 0 0 0 -3.6885 3.7991 -4.0675 H 0 0 0 0 0 0 -4.9710 3.9233 -2.8505 H 0 0 0 0 0 0 -5.5957 4.9020 -4.8899 H 0 0 0 0 0 0 -6.7550 6.5219 -6.3219 H 0 0 0 0 0 0 -6.2749 8.9555 -6.1244 H 0 0 0 0 0 0 -4.6042 9.7575 -4.4605 H 0 0 0 0 0 0 -3.4219 8.1330 -3.0044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02350917 > -52.9394 > 0.000111611 > 1 > ZINC02350917-2212 $$$$ ZINC02352017 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0188 2.9856 2.5937 C 0 0 0 0 0 0 -1.1473 2.2957 2.0594 N 0 0 0 0 0 0 -1.0907 1.4531 1.0170 C 0 0 0 0 0 0 -0.0255 1.1571 0.4836 O 0 0 0 0 0 0 -2.3900 0.9176 0.6309 C 0 0 0 0 0 0 -3.5311 1.6267 0.3842 C 0 0 0 0 0 0 -3.7553 3.0271 0.3009 N 0 0 0 0 0 0 -5.0528 3.4212 0.2272 C 0 0 0 0 0 0 -5.4394 4.5918 0.2189 O 0 0 0 0 0 0 -6.0675 2.2853 0.1814 C 0 0 2 0 0 0 -6.6133 2.2905 1.1251 H 0 0 0 0 0 0 -5.0635 0.8056 0.0898 S 0 0 0 0 0 0 -7.0432 2.4202 -1.0054 C 0 0 0 0 0 0 -8.1763 1.4094 -0.9561 C 0 0 0 0 0 0 -8.0842 0.1981 -1.6751 C 0 0 0 0 0 0 -9.1365 -0.7371 -1.6224 C 0 0 0 0 0 0 -10.2844 -0.4652 -0.8551 C 0 0 0 0 0 0 -10.3808 0.7426 -0.1390 C 0 0 0 0 0 0 -9.3295 1.6792 -0.1884 C 0 0 0 0 0 0 -11.2952 -1.3638 -0.8055 F 0 0 0 0 0 0 -2.7095 3.9704 0.0587 C 0 0 0 0 0 0 -2.5342 5.0896 0.9045 C 0 0 0 0 0 0 -1.4948 6.0049 0.6571 C 0 0 0 0 0 0 -0.6276 5.8148 -0.4356 C 0 0 0 0 0 0 -0.7984 4.7062 -1.3007 C 0 0 0 0 0 0 -1.8443 3.7982 -1.0460 C 0 0 0 0 0 0 -0.0058 4.4468 -2.3963 O 0 0 0 0 0 0 1.1152 5.2870 -2.6265 C 0 0 0 0 0 0 -2.3903 -0.5101 0.5557 C 0 0 0 0 0 0 -2.4515 -1.6672 0.5137 N 0 0 0 0 0 0 0.4783 3.6106 1.8257 H 0 0 0 0 0 0 -0.2653 3.6254 3.4289 H 0 0 0 0 0 0 0.7657 2.2715 2.9445 H 0 0 0 0 0 0 -2.0419 2.4926 2.4780 H 0 0 0 0 0 0 -7.4830 3.4192 -1.0184 H 0 0 0 0 0 0 -6.5060 2.3209 -1.9498 H 0 0 0 0 0 0 -7.2060 -0.0242 -2.2644 H 0 0 0 0 0 0 -9.0668 -1.6661 -2.1687 H 0 0 0 0 0 0 -11.2650 0.9458 0.4467 H 0 0 0 0 0 0 -9.4159 2.6038 0.3641 H 0 0 0 0 0 0 -3.1977 5.2545 1.7418 H 0 0 0 0 0 0 -1.3646 6.8603 1.3040 H 0 0 0 0 0 0 0.1562 6.5393 -0.5951 H 0 0 0 0 0 0 -1.9691 2.9545 -1.7096 H 0 0 0 0 0 0 1.6620 4.9259 -3.4975 H 0 0 0 0 0 0 0.8082 6.3131 -2.8324 H 0 0 0 0 0 0 1.8020 5.2769 -1.7790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC02352017 > 10_R_12_8_13_11 > 54.4572 > 9.83483e-05 > 1 > 10_R_12_8_13_11 > 10_R_12_8_13_11 > ZINC02352017-2213 $$$$ ZINC02352870 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3952 -0.2680 -0.1919 C 0 0 0 0 0 0 -5.4342 -1.0870 -0.6776 C 0 0 0 0 0 0 -5.3052 -1.7322 -1.9216 C 0 0 0 0 0 0 -4.1376 -1.5532 -2.6848 C 0 0 0 0 0 0 -3.1016 -0.7324 -2.2013 C 0 0 0 0 0 0 -3.2120 -0.0900 -0.9515 C 0 0 0 0 0 0 -2.1436 0.6804 -0.5529 O 0 0 0 0 0 0 -2.1417 1.2087 0.7744 C 0 0 0 0 0 0 -0.7518 1.7696 1.0866 C 0 0 0 0 0 0 -0.4596 2.1432 2.2210 O 0 0 0 0 0 0 0.1259 1.7900 0.0751 N 0 0 0 0 0 0 1.4639 2.2023 0.2395 N 0 0 2 0 0 0 2.4752 1.1049 0.3013 C 0 0 1 0 0 0 3.4748 1.5402 0.2779 H 0 0 0 0 0 0 2.3321 0.1351 1.4806 C 0 0 0 0 0 0 1.8101 -1.1315 0.8223 C 0 0 0 0 0 0 1.4203 -2.0922 1.4853 O 0 0 0 0 0 0 1.8490 -1.0401 -0.5177 N 0 0 0 0 0 0 2.2942 0.1689 -0.9024 C 0 0 0 0 0 0 2.5065 0.5387 -2.0577 O 0 0 0 0 0 0 1.3862 -2.0598 -1.4098 C 0 0 0 0 0 0 1.7942 -3.4053 -1.2480 C 0 0 0 0 0 0 1.2980 -4.4090 -2.1017 C 0 0 0 0 0 0 0.3844 -4.0885 -3.1225 C 0 0 0 0 0 0 -0.0103 -2.7394 -3.3123 C 0 0 0 0 0 0 0.4865 -1.7400 -2.4553 C 0 0 0 0 0 0 -0.8891 -2.3829 -4.3103 O 0 0 0 0 0 0 -1.0654 -3.3726 -5.3178 C 0 0 0 0 0 0 -1.2712 -4.7452 -4.6584 C 0 0 0 0 0 0 -0.1058 -5.0963 -3.9210 O 0 0 0 0 0 0 -6.5763 -2.7373 -2.5109 Cl 0 0 0 0 0 0 -4.5331 0.2119 0.7649 H 0 0 0 0 0 0 -6.3333 -1.2231 -0.0948 H 0 0 0 0 0 0 -4.0336 -2.0455 -3.6404 H 0 0 0 0 0 0 -2.2110 -0.6027 -2.7976 H 0 0 0 0 0 0 -2.3597 0.4301 1.5071 H 0 0 0 0 0 0 -2.8842 2.0013 0.8752 H 0 0 0 0 0 0 -0.2055 1.5242 -0.8456 H 0 0 0 0 0 0 1.5143 2.7779 1.0811 H 0 0 0 0 0 0 3.2937 -0.0715 1.9502 H 0 0 0 0 0 0 1.6442 0.4840 2.2498 H 0 0 0 0 0 0 2.4776 -3.6837 -0.4582 H 0 0 0 0 0 0 1.6040 -5.4351 -1.9620 H 0 0 0 0 0 0 0.1646 -0.7214 -2.6117 H 0 0 0 0 0 0 -0.1984 -3.3862 -5.9799 H 0 0 0 0 0 0 -1.9318 -3.1082 -5.9241 H 0 0 0 0 0 0 -1.4532 -5.5080 -5.4156 H 0 0 0 0 0 0 -2.1389 -4.7317 -3.9970 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02352870 > 13_S_12_19_15_14 > 50.5254 > 5.77291e-05 > 1 > 12_S_11_13_39 > 13_S_12_19_15_14 > 12_S_11_13_39 > 13_S_12_19_15_14 > ZINC02352870-2214 $$$$ ZINC02352872 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.8406 0.8681 -1.2884 C 0 0 0 0 0 0 -6.0991 0.2397 -1.2073 C 0 0 0 0 0 0 -6.4936 -0.4044 -0.0204 C 0 0 0 0 0 0 -5.6277 -0.4203 1.0880 C 0 0 0 0 0 0 -4.3697 0.2076 1.0074 C 0 0 0 0 0 0 -3.9617 0.8567 -0.1757 C 0 0 0 0 0 0 -2.7160 1.4434 -0.1653 O 0 0 0 0 0 0 -2.2800 2.1178 -1.3460 C 0 0 0 0 0 0 -0.8762 2.6860 -1.1276 C 0 0 0 0 0 0 -0.3586 3.4180 -1.9712 O 0 0 0 0 0 0 -0.2445 2.3452 0.0041 N 0 0 0 0 0 0 1.0606 2.7912 0.2502 N 0 0 1 0 0 0 2.0359 1.7031 0.4949 C 0 0 2 0 0 0 1.6294 0.9666 1.1891 H 0 0 0 0 0 0 3.3974 2.2192 0.9686 C 0 0 0 0 0 0 4.2932 2.0252 -0.2439 C 0 0 0 0 0 0 5.4489 2.4471 -0.2662 O 0 0 0 0 0 0 3.6672 1.3332 -1.2089 N 0 0 0 0 0 0 2.4030 1.0539 -0.8495 C 0 0 0 0 0 0 1.6007 0.3535 -1.4698 O 0 0 0 0 0 0 4.2678 0.9426 -2.4491 C 0 0 0 0 0 0 4.1737 -0.3935 -2.9076 C 0 0 0 0 0 0 4.7588 -0.7728 -4.1304 C 0 0 0 0 0 0 5.4442 0.1723 -4.9148 C 0 0 0 0 0 0 5.5652 1.5092 -4.4559 C 0 0 0 0 0 0 4.9688 1.8870 -3.2379 C 0 0 0 0 0 0 6.2493 2.4560 -5.1839 O 0 0 0 0 0 0 7.1012 1.9202 -6.1898 C 0 0 0 0 0 0 6.3437 0.8435 -6.9822 C 0 0 0 0 0 0 5.9916 -0.2269 -6.1128 O 0 0 0 0 0 0 -8.0344 -1.1722 0.0756 Cl 0 0 0 0 0 0 -4.5769 1.3502 -2.2173 H 0 0 0 0 0 0 -6.7651 0.2506 -2.0576 H 0 0 0 0 0 0 -5.9301 -0.9146 1.9994 H 0 0 0 0 0 0 -3.7113 0.1908 1.8633 H 0 0 0 0 0 0 -2.9538 2.9395 -1.5930 H 0 0 0 0 0 0 -2.2425 1.4307 -2.1925 H 0 0 0 0 0 0 -0.7230 1.7543 0.6715 H 0 0 0 0 0 0 1.3439 3.3665 -0.5463 H 0 0 0 0 0 0 3.3759 3.2694 1.2611 H 0 0 0 0 0 0 3.7834 1.6344 1.8035 H 0 0 0 0 0 0 3.6455 -1.1396 -2.3311 H 0 0 0 0 0 0 4.6733 -1.7922 -4.4761 H 0 0 0 0 0 0 5.0660 2.9128 -2.9132 H 0 0 0 0 0 0 8.0002 1.5051 -5.7318 H 0 0 0 0 0 0 7.4178 2.7271 -6.8508 H 0 0 0 0 0 0 6.9673 0.4541 -7.7869 H 0 0 0 0 0 0 5.4454 1.2593 -7.4408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02352872 > 13_R_12_19_15_14 > 51.4161 > 9.53778e-05 > 1 > 12_R_11_13_39 > 13_R_12_19_15_14 > 12_R_11_13_39 > 13_R_12_19_15_14 > ZINC02352872-2215 $$$$ ZINC02353141 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.1947 16.8012 0.0038 C 0 0 0 0 0 0 -6.1183 15.4308 0.3662 O 0 0 0 0 0 0 -6.4758 15.0641 1.6478 C 0 0 0 0 0 0 -6.6539 16.0084 2.6920 C 0 0 0 0 0 0 -6.9850 15.5907 3.9944 C 0 0 0 0 0 0 -7.1433 14.2236 4.2765 C 0 0 0 0 0 0 -6.9690 13.2759 3.2522 C 0 0 0 0 0 0 -6.6338 13.6830 1.9394 C 0 0 0 0 0 0 -6.4788 12.6358 0.8707 C 0 0 0 0 0 0 -7.1045 12.7148 -0.1859 O 0 0 0 0 0 0 -5.6156 11.6633 1.2051 N 0 0 0 0 0 0 -5.2333 10.5125 0.4928 C 0 0 0 0 0 0 -4.2693 9.7087 1.0314 N 0 0 0 0 0 0 -4.2076 8.7600 0.1006 C 0 0 0 0 0 0 -5.0652 8.9784 -0.9001 N 0 0 0 0 0 0 -5.2148 8.3858 -1.7060 H 0 0 0 0 0 0 -5.7556 10.1149 -0.6650 N 0 0 0 0 0 0 -3.2823 7.5848 0.1412 C 0 0 0 0 0 0 -3.9230 6.1963 -0.8514 S 0 0 0 0 0 0 -2.6535 5.0156 -0.5467 C 0 0 0 0 0 0 -1.5379 5.2752 0.1457 N 0 0 0 0 0 0 -0.7423 4.1354 0.2019 C 0 0 0 0 0 0 0.5085 4.0131 0.8437 C 0 0 0 0 0 0 1.2225 2.7985 0.8302 C 0 0 0 0 0 0 0.6906 1.6760 0.1674 C 0 0 0 0 0 0 -0.5550 1.7669 -0.4823 C 0 0 0 0 0 0 -1.2595 2.9850 -0.4624 C 0 0 0 0 0 0 -2.8169 3.3749 -1.1835 S 0 0 0 0 0 0 -5.4415 17.3930 0.5251 H 0 0 0 0 0 0 -6.0072 16.8990 -1.0655 H 0 0 0 0 0 0 -7.1845 17.2140 0.2035 H 0 0 0 0 0 0 -6.5337 17.0668 2.5208 H 0 0 0 0 0 0 -7.1187 16.3228 4.7775 H 0 0 0 0 0 0 -7.4055 13.9031 5.2748 H 0 0 0 0 0 0 -7.1143 12.2284 3.4755 H 0 0 0 0 0 0 -5.1535 11.7823 2.0883 H 0 0 0 0 0 0 -3.1562 7.2678 1.1771 H 0 0 0 0 0 0 -2.3056 7.8918 -0.2337 H 0 0 0 0 0 0 0.9169 4.8730 1.3520 H 0 0 0 0 0 0 2.1793 2.7284 1.3291 H 0 0 0 0 0 0 1.2410 0.7441 0.1583 H 0 0 0 0 0 0 -0.9718 0.9113 -0.9939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC02353141 > -5.23132 > 0.000127957 > 1 > ZINC02353141-2216 $$$$ ZINC02354491 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.2141 1.0098 0.4602 C 0 0 0 0 0 0 0.0712 0.4429 0.4379 C 0 0 0 0 0 0 1.1970 1.2725 0.2842 C 0 0 0 0 0 0 1.0642 2.6706 0.1512 C 0 0 0 0 0 0 -0.2477 3.2491 0.1737 C 0 0 0 0 0 0 -1.3647 2.4022 0.3284 C 0 0 0 0 0 0 -0.4497 4.5860 0.0503 N 0 0 0 0 0 0 0.6389 5.3574 -0.0825 C 0 0 0 0 0 0 0.7307 6.7739 -0.2315 C 0 0 0 0 0 0 2.0874 7.0020 -0.3268 C 0 0 0 0 0 0 2.8212 5.8100 -0.2710 N 0 0 0 0 0 0 1.9236 4.7610 -0.1079 C 0 0 0 0 0 0 2.1800 3.4264 0.0046 N 0 0 0 0 0 0 4.2655 5.6703 -0.3636 C 0 0 0 0 0 0 4.9536 6.0456 0.9402 C 0 0 0 0 0 0 5.8754 7.1145 0.9796 C 0 0 0 0 0 0 6.5082 7.4580 2.1910 C 0 0 0 0 0 0 6.2251 6.7358 3.3655 C 0 0 0 0 0 0 5.3097 5.6675 3.3300 C 0 0 0 0 0 0 4.6764 5.3213 2.1201 C 0 0 0 0 0 0 6.8348 7.0679 4.5271 F 0 0 0 0 0 0 2.6991 8.2533 -0.4581 N 0 0 0 0 0 0 -0.4166 7.7177 -0.2409 C 0 0 0 0 0 0 -1.4272 7.5513 0.4405 O 0 0 0 0 0 0 -0.2978 8.7643 -1.0624 N 0 0 0 0 0 0 -1.2669 9.8368 -1.1924 C 0 0 0 0 0 0 -0.8424 10.7511 -2.3459 C 0 0 1 0 0 0 -0.8743 10.2036 -3.2898 H 0 0 0 0 0 0 -1.6704 12.0265 -2.4791 C 0 0 0 0 0 0 -0.6864 12.9553 -3.1555 C 0 0 0 0 0 0 0.6233 12.5723 -2.4729 C 0 0 0 0 0 0 0.5012 11.1895 -2.1480 O 0 0 0 0 0 0 -2.0848 0.3811 0.5788 H 0 0 0 0 0 0 0.1959 -0.6256 0.5390 H 0 0 0 0 0 0 2.1827 0.8319 0.2680 H 0 0 0 0 0 0 -2.3540 2.8357 0.3474 H 0 0 0 0 0 0 4.5128 4.6394 -0.6189 H 0 0 0 0 0 0 4.6217 6.2906 -1.1863 H 0 0 0 0 0 0 6.1038 7.6752 0.0851 H 0 0 0 0 0 0 7.2132 8.2753 2.2257 H 0 0 0 0 0 0 5.0947 5.1163 4.2334 H 0 0 0 0 0 0 3.9723 4.5007 2.1004 H 0 0 0 0 0 0 2.1956 9.1234 -0.3319 H 0 0 0 0 0 0 3.6977 8.3721 -0.3608 H 0 0 0 0 0 0 0.5599 8.8534 -1.5892 H 0 0 0 0 0 0 -2.2625 9.4275 -1.3727 H 0 0 0 0 0 0 -1.3077 10.3909 -0.2535 H 0 0 0 0 0 0 -2.5878 11.8799 -3.0500 H 0 0 0 0 0 0 -1.9371 12.4186 -1.4966 H 0 0 0 0 0 0 -0.6320 12.7335 -4.2223 H 0 0 0 0 0 0 -0.9359 14.0101 -3.0371 H 0 0 0 0 0 0 1.4928 12.7599 -3.1035 H 0 0 0 0 0 0 0.7493 13.1357 -1.5473 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02354491 > 27_R_32_26_29_28 > 71.8467 > 0.000108153 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC02354491-2217 $$$$ ZINC02356374 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6123 7.6147 -1.2508 C 0 0 0 0 0 0 3.5083 7.1787 -0.3414 C 0 0 0 0 0 0 4.8000 7.9736 -0.0568 C 0 0 1 0 0 0 4.4724 8.9974 0.1309 H 0 0 0 0 0 0 5.6176 7.5976 1.1914 C 0 0 0 0 0 0 5.1412 7.7772 2.3097 O 0 0 0 0 0 0 6.7984 6.9981 1.0542 N 0 0 0 0 0 0 7.4578 6.8052 -0.0961 C 0 0 0 0 0 0 8.5049 6.1654 -0.0459 O 0 0 0 0 0 0 6.9606 7.3642 -1.2427 N 0 0 0 0 0 0 5.7885 8.0668 -1.2448 C 0 0 0 0 0 0 5.4365 8.7757 -2.1934 O 0 0 0 0 0 0 7.7324 7.2597 -2.5197 C 0 0 0 0 0 0 7.8953 5.8055 -3.0296 C 0 0 0 0 0 0 8.5857 5.7822 -4.4033 C 0 0 0 0 0 0 9.9370 6.5156 -4.3597 C 0 0 0 0 0 0 9.7758 7.9607 -3.8579 C 0 0 0 0 0 0 9.0915 8.0009 -2.4815 C 0 0 0 0 0 0 3.3036 6.0145 0.3985 N 0 0 0 0 0 0 2.2207 5.1651 0.2025 N 0 0 0 0 0 0 2.1325 4.0191 0.8879 C 0 0 0 0 0 0 2.9904 3.6766 1.7014 O 0 0 0 0 0 0 0.9170 3.1881 0.5964 C 0 0 0 0 0 0 -0.3612 3.7927 0.6582 C 0 0 0 0 0 0 -1.5256 3.0402 0.4117 C 0 0 0 0 0 0 -1.4234 1.6720 0.1030 C 0 0 0 0 0 0 -0.1575 1.0602 0.0413 C 0 0 0 0 0 0 1.0134 1.8060 0.2861 C 0 0 0 0 0 0 2.5331 0.9898 0.1488 Cl 0 0 0 0 0 0 2.7903 8.5260 -1.8063 H 0 0 0 0 0 0 1.6930 7.0949 -1.4712 H 0 0 0 0 0 0 7.2458 6.6587 1.8910 H 0 0 0 0 0 0 7.1823 7.7475 -3.3254 H 0 0 0 0 0 0 8.4860 5.2035 -2.3393 H 0 0 0 0 0 0 6.9206 5.3218 -3.1049 H 0 0 0 0 0 0 7.9395 6.2480 -5.1487 H 0 0 0 0 0 0 8.7332 4.7510 -4.7264 H 0 0 0 0 0 0 10.3921 6.5151 -5.3509 H 0 0 0 0 0 0 10.6241 5.9764 -3.7057 H 0 0 0 0 0 0 9.1894 8.5347 -4.5768 H 0 0 0 0 0 0 10.7513 8.4451 -3.8012 H 0 0 0 0 0 0 8.9447 9.0390 -2.1804 H 0 0 0 0 0 0 9.7632 7.5568 -1.7465 H 0 0 0 0 0 0 3.9054 5.7354 1.1719 H 0 0 0 0 0 0 1.5374 5.4486 -0.4823 H 0 0 0 0 0 0 -0.4563 4.8383 0.9153 H 0 0 0 0 0 0 -2.4977 3.5100 0.4677 H 0 0 0 0 0 0 -2.3143 1.0897 -0.0842 H 0 0 0 0 0 0 -0.0795 0.0098 -0.1990 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02356374 > 3_S_11_5_2_4 > 17.8599 > 7.5879e-05 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC02356374-2218 $$$$ ZINC02359842 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.5471 4.3590 1.2332 C 0 0 0 0 0 0 -0.2763 4.5253 2.0584 C 0 0 0 0 0 0 -0.3070 5.1125 3.2660 C 0 0 0 0 0 0 0.9040 5.2426 4.0355 C 0 0 0 0 0 0 2.0805 4.7881 3.5444 C 0 0 0 0 0 0 2.1238 4.0842 2.2485 C 0 0 0 0 0 0 3.1639 3.5813 1.8164 O 0 0 0 0 0 0 0.9500 4.0198 1.5393 N 0 0 0 0 0 0 0.9712 3.3163 0.2359 C 0 0 0 0 0 0 1.1221 1.8005 0.3338 C 0 0 0 0 0 0 0.4139 1.0624 1.3091 C 0 0 0 0 0 0 0.5594 -0.3365 1.3850 C 0 0 0 0 0 0 1.4098 -1.0066 0.4847 C 0 0 0 0 0 0 2.1137 -0.2781 -0.4925 C 0 0 0 0 0 0 1.9684 1.1204 -0.5688 C 0 0 0 0 0 0 3.1511 -1.0991 -1.5989 Cl 0 0 0 0 0 0 3.3838 4.9492 4.3256 C 0 0 2 0 0 0 3.8228 3.9551 4.4278 H 0 0 0 0 0 0 3.1077 5.4400 5.7357 C 0 0 0 0 0 0 1.8810 5.8490 6.1264 C 0 0 0 0 0 0 0.8053 5.8331 5.2740 O 0 0 0 0 0 0 1.5426 6.3217 7.3799 N 0 0 0 0 0 0 4.2168 5.4264 6.6364 C 0 0 0 0 0 0 5.0834 5.4114 7.4050 N 0 0 0 0 0 0 4.3856 5.8554 3.6176 C 0 0 0 0 0 0 4.0746 7.2249 3.3979 C 0 0 0 0 0 0 4.9907 8.0794 2.7438 C 0 0 0 0 0 0 6.2106 7.5298 2.3210 C 0 0 0 0 0 0 6.5172 6.2015 2.5302 C 0 0 0 0 0 0 5.6259 5.3315 3.1772 C 0 0 0 0 0 0 7.7480 5.9343 2.0253 O 0 0 0 0 0 0 8.2136 7.1453 1.4882 C 0 0 0 0 0 0 7.2388 8.1389 1.6783 O 0 0 0 0 0 0 -1.7053 3.3201 0.9416 H 0 0 0 0 0 0 -2.4249 4.6625 1.8050 H 0 0 0 0 0 0 -1.5135 4.9819 0.3385 H 0 0 0 0 0 0 -1.2348 5.4909 3.6720 H 0 0 0 0 0 0 1.8127 3.7083 -0.3394 H 0 0 0 0 0 0 0.1175 3.5345 -0.4004 H 0 0 0 0 0 0 -0.2446 1.5620 2.0052 H 0 0 0 0 0 0 0.0188 -0.8970 2.1338 H 0 0 0 0 0 0 1.5240 -2.0792 0.5409 H 0 0 0 0 0 0 2.5190 1.6667 -1.3206 H 0 0 0 0 0 0 2.2107 6.4246 8.1338 H 0 0 0 0 0 0 0.6011 6.6254 7.5881 H 0 0 0 0 0 0 3.1282 7.6258 3.7322 H 0 0 0 0 0 0 4.7648 9.1213 2.5727 H 0 0 0 0 0 0 5.8862 4.2928 3.3197 H 0 0 0 0 0 0 9.1362 7.4367 1.9916 H 0 0 0 0 0 0 8.4073 7.0212 0.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02359842 > 17_S_5_19_25_18 > 67.3201 > 0.000120345 > 1 > 17_S_5_19_25_18 > 17_S_5_19_25_18 > ZINC02359842-2219 $$$$ ZINC02359843 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.1993 0.4797 -0.6367 C 0 0 0 0 0 0 0.2769 0.7614 -0.3817 C 0 0 0 0 0 0 0.7562 2.0160 -0.4042 C 0 0 0 0 0 0 2.1590 2.2560 -0.1797 C 0 0 0 0 0 0 3.0000 1.2248 0.0674 C 0 0 0 0 0 0 2.5044 -0.1644 0.0334 C 0 0 0 0 0 0 3.2621 -1.1287 0.1660 O 0 0 0 0 0 0 1.1542 -0.3358 -0.1470 N 0 0 0 0 0 0 0.6356 -1.7228 -0.1873 C 0 0 0 0 0 0 1.0037 -2.5027 -1.4469 C 0 0 0 0 0 0 1.3714 -3.8620 -1.3491 C 0 0 0 0 0 0 1.7102 -4.5918 -2.5055 C 0 0 0 0 0 0 1.6791 -3.9678 -3.7676 C 0 0 0 0 0 0 1.3077 -2.6144 -3.8730 C 0 0 0 0 0 0 0.9688 -1.8850 -2.7176 C 0 0 0 0 0 0 1.2653 -1.8475 -5.4170 Cl 0 0 0 0 0 0 4.4844 1.4580 0.3451 C 0 0 1 0 0 0 5.0444 0.8546 -0.3716 H 0 0 0 0 0 0 4.8616 2.9032 0.0716 C 0 0 0 0 0 0 3.9345 3.8502 -0.1898 C 0 0 0 0 0 0 2.5938 3.5598 -0.2361 O 0 0 0 0 0 0 4.1845 5.1866 -0.4363 N 0 0 0 0 0 0 6.2584 3.2035 0.0863 C 0 0 0 0 0 0 7.3820 3.4851 0.0683 N 0 0 0 0 0 0 4.8912 1.0444 1.7557 C 0 0 0 0 0 0 4.3348 1.7115 2.8808 C 0 0 0 0 0 0 4.7005 1.3422 4.1951 C 0 0 0 0 0 0 5.6264 0.2989 4.3478 C 0 0 0 0 0 0 6.1683 -0.3529 3.2599 C 0 0 0 0 0 0 5.8227 -0.0060 1.9444 C 0 0 0 0 0 0 7.0267 -1.3131 3.6868 O 0 0 0 0 0 0 7.0130 -1.2440 5.0893 C 0 0 0 0 0 0 6.1273 -0.2308 5.4922 O 0 0 0 0 0 0 -1.7218 1.3878 -0.9402 H 0 0 0 0 0 0 -1.3388 -0.2459 -1.4390 H 0 0 0 0 0 0 -1.6868 0.1134 0.2675 H 0 0 0 0 0 0 0.0996 2.8541 -0.5919 H 0 0 0 0 0 0 1.0407 -2.2553 0.6758 H 0 0 0 0 0 0 -0.4385 -1.7985 -0.0388 H 0 0 0 0 0 0 1.4056 -4.3502 -0.3852 H 0 0 0 0 0 0 1.9977 -5.6300 -2.4240 H 0 0 0 0 0 0 1.9403 -4.5249 -4.6552 H 0 0 0 0 0 0 0.6833 -0.8485 -2.8193 H 0 0 0 0 0 0 5.1144 5.5873 -0.4373 H 0 0 0 0 0 0 3.4309 5.8344 -0.6216 H 0 0 0 0 0 0 3.6232 2.5123 2.7383 H 0 0 0 0 0 0 4.2847 1.8432 5.0565 H 0 0 0 0 0 0 6.2544 -0.5387 1.1097 H 0 0 0 0 0 0 6.6864 -2.2004 5.4988 H 0 0 0 0 0 0 8.0162 -1.0187 5.4531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02359843 > 17_R_5_19_25_18 > 67.0433 > 5.17718e-05 > 1 > 17_R_5_19_25_18 > 17_R_5_19_25_18 > ZINC02359843-2220 $$$$ ZINC02364907 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.6304 1.7475 -2.3227 C 0 0 0 0 0 0 2.8861 2.0260 -1.1427 O 0 0 0 0 0 0 3.4179 2.9199 -0.2308 C 0 0 0 0 0 0 4.8141 3.1346 -0.1417 C 0 0 0 0 0 0 5.3408 4.0288 0.8022 C 0 0 0 0 0 0 4.4844 4.7148 1.6768 C 0 0 0 0 0 0 3.0825 4.5207 1.6174 C 0 0 0 0 0 0 2.5441 3.6195 0.6561 C 0 0 0 0 0 0 1.0458 3.4381 0.5518 C 0 0 0 0 0 0 0.2890 4.4091 0.5415 O 0 0 0 0 0 0 0.6845 2.1448 0.4553 N 0 0 0 0 0 0 -0.5170 1.5323 0.2769 C 0 0 0 0 0 0 -2.0599 2.1373 0.4104 S 0 0 0 0 0 0 -0.3421 0.2291 -0.0417 N 0 0 0 0 0 0 0.8799 -0.4254 -0.3169 N 0 0 0 0 0 0 0.9740 -1.7555 -0.2921 C 0 0 0 0 0 0 0.0075 -2.4929 -0.0977 O 0 0 0 0 0 0 2.3603 -2.2830 -0.5640 C 0 0 0 0 0 0 2.5500 -3.6368 -0.9029 C 0 0 0 0 0 0 3.8528 -4.1089 -1.1337 C 0 0 0 0 0 0 4.9264 -3.2087 -1.0026 C 0 0 0 0 0 0 6.2516 -3.6430 -1.2141 C 0 0 0 0 0 0 7.3184 -2.7365 -1.0666 C 0 0 0 0 0 0 7.0598 -1.4015 -0.7046 C 0 0 0 0 0 0 5.7332 -0.9751 -0.4983 C 0 0 0 0 0 0 4.6509 -1.8631 -0.6477 C 0 0 0 0 0 0 3.3953 -1.4138 -0.4522 N 0 0 0 0 0 0 2.2183 5.1498 2.4913 O 0 0 0 0 0 0 2.6998 6.2308 3.2766 C 0 0 0 0 0 0 2.9902 1.2277 -3.0354 H 0 0 0 0 0 0 3.9827 2.6621 -2.8023 H 0 0 0 0 0 0 4.4813 1.0984 -2.1186 H 0 0 0 0 0 0 5.5080 2.6169 -0.7863 H 0 0 0 0 0 0 6.4082 4.1845 0.8624 H 0 0 0 0 0 0 4.9331 5.3815 2.3973 H 0 0 0 0 0 0 1.4887 1.5452 0.4440 H 0 0 0 0 0 0 -1.1267 -0.4064 -0.1459 H 0 0 0 0 0 0 1.6577 0.1659 -0.5756 H 0 0 0 0 0 0 1.6960 -4.2989 -0.9752 H 0 0 0 0 0 0 4.0221 -5.1432 -1.3951 H 0 0 0 0 0 0 6.4548 -4.6690 -1.4846 H 0 0 0 0 0 0 8.3367 -3.0672 -1.2245 H 0 0 0 0 0 0 7.8789 -0.7072 -0.5813 H 0 0 0 0 0 0 5.5342 0.0436 -0.2072 H 0 0 0 0 0 0 3.4083 5.8893 4.0321 H 0 0 0 0 0 0 3.1675 6.9988 2.6590 H 0 0 0 0 0 0 1.8621 6.6938 3.7981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02364907 > -3.91058 > 0.000121159 > 1 > ZINC02364907-2221 $$$$ ZINC02365501 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3429 -3.8539 -4.8553 C 0 0 0 0 0 0 -0.6687 -3.4713 -3.5418 C 0 0 0 0 0 0 -1.3286 -3.5752 -2.3768 C 0 0 0 0 0 0 -0.6765 -3.2155 -1.1447 C 0 0 0 0 0 0 0.6058 -2.7840 -1.1496 C 0 0 0 0 0 0 1.3770 -2.7555 -2.4075 C 0 0 0 0 0 0 2.5874 -2.5164 -2.4117 O 0 0 0 0 0 0 0.6852 -3.0251 -3.5639 N 0 0 0 0 0 0 1.3729 -2.8553 -4.8673 C 0 0 0 0 0 0 0.8693 -1.6927 -5.7241 C 0 0 0 0 0 0 0.4624 -1.9508 -7.0518 C 0 0 0 0 0 0 -0.0025 -0.9087 -7.8740 C 0 0 0 0 0 0 -0.0571 0.4040 -7.3747 C 0 0 0 0 0 0 0.3621 0.6743 -6.0588 C 0 0 0 0 0 0 0.8388 -0.3670 -5.2250 C 0 0 0 0 0 0 1.2736 -0.1482 -3.9382 O 0 0 0 0 0 0 1.7066 1.1585 -3.5936 C 0 0 0 0 0 0 1.3087 -2.3604 0.1408 C 0 0 2 0 0 0 2.1957 -2.9876 0.2160 H 0 0 0 0 0 0 0.4583 -2.7016 1.3519 C 0 0 0 0 0 0 -0.8106 -3.1500 1.2365 C 0 0 0 0 0 0 -1.4067 -3.3356 0.0146 O 0 0 0 0 0 0 -1.6577 -3.4701 2.2803 N 0 0 0 0 0 0 1.0794 -2.5348 2.6279 C 0 0 0 0 0 0 1.5403 -2.4195 3.6846 N 0 0 0 0 0 0 1.6958 -0.8786 0.1553 C 0 0 0 0 0 0 0.6905 0.0902 -0.0708 C 0 0 0 0 0 0 0.9957 1.4639 -0.0416 C 0 0 0 0 0 0 2.3143 1.8842 0.2099 C 0 0 0 0 0 0 3.3226 0.9282 0.4343 C 0 0 0 0 0 0 3.0228 -0.4482 0.4129 C 0 0 0 0 0 0 4.3017 -1.5668 0.7285 Cl 0 0 0 0 0 0 -2.2637 -4.4067 -4.6662 H 0 0 0 0 0 0 -1.6163 -2.9617 -5.4190 H 0 0 0 0 0 0 -0.7226 -4.4966 -5.4780 H 0 0 0 0 0 0 -2.3527 -3.9201 -2.3528 H 0 0 0 0 0 0 2.4451 -2.6891 -4.7579 H 0 0 0 0 0 0 1.3271 -3.7900 -5.4230 H 0 0 0 0 0 0 0.4977 -2.9560 -7.4459 H 0 0 0 0 0 0 -0.3183 -1.1169 -8.8862 H 0 0 0 0 0 0 -0.4174 1.2063 -8.0020 H 0 0 0 0 0 0 0.3064 1.6922 -5.7051 H 0 0 0 0 0 0 0.8596 1.8284 -3.4435 H 0 0 0 0 0 0 2.2646 1.1113 -2.6592 H 0 0 0 0 0 0 2.3725 1.5785 -4.3490 H 0 0 0 0 0 0 -1.3939 -3.3902 3.2545 H 0 0 0 0 0 0 -2.5990 -3.7960 2.1083 H 0 0 0 0 0 0 -0.3269 -0.2195 -0.2637 H 0 0 0 0 0 0 0.2177 2.1942 -0.2128 H 0 0 0 0 0 0 2.5536 2.9373 0.2339 H 0 0 0 0 0 0 4.3347 1.2490 0.6327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC02365501 > 18_S_26_5_20_19 > 58.3819 > 8.2773e-05 > 1 > 18_S_26_5_20_19 > 18_S_26_5_20_19 > ZINC02365501-2222 $$$$ ZINC02369394 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.8697 2.8941 0.6120 C 0 0 0 0 0 0 -6.5750 2.7324 -0.1912 C 0 0 0 0 0 0 -6.7364 1.7012 -1.2151 N 0 0 1 0 0 0 -5.4705 1.4274 -2.3420 S 0 0 0 0 0 0 -5.0358 2.7483 -2.8189 O 0 0 0 0 0 0 -5.9583 0.4087 -3.2809 O 0 0 0 0 0 0 -4.1720 0.7123 -1.3122 C 0 0 0 0 0 0 -3.0460 1.5173 -1.0455 C 0 0 0 0 0 0 -2.0031 1.0621 -0.2110 C 0 0 0 0 0 0 -2.1038 -0.2334 0.3401 C 0 0 0 0 0 0 -3.2194 -1.0503 0.0747 C 0 0 0 0 0 0 -4.2669 -0.5879 -0.7501 C 0 0 0 0 0 0 -5.4423 -1.5125 -1.0221 C 0 0 0 0 0 0 -0.8230 1.9064 0.0637 C 0 0 0 0 0 0 -0.8801 3.2064 0.6332 C 0 0 0 0 0 0 -2.0910 3.8196 1.0435 C 0 0 0 0 0 0 -2.0799 5.1134 1.6003 C 0 0 0 0 0 0 -0.8633 5.8020 1.7627 C 0 0 0 0 0 0 0.3483 5.1999 1.3700 C 0 0 0 0 0 0 0.3462 3.8995 0.8022 C 0 0 0 0 0 0 1.5329 3.2379 0.3937 C 0 0 0 0 0 0 1.5091 1.9882 -0.1217 N 0 0 0 0 0 0 0.3551 1.3357 -0.2819 N 0 0 0 0 0 0 2.7315 3.8487 0.4965 N 0 0 0 0 0 0 4.0000 3.5162 0.1931 C 0 0 0 0 0 0 4.5248 2.2435 0.5091 C 0 0 0 0 0 0 5.8622 1.9297 0.1996 C 0 0 0 0 0 0 6.6842 2.8878 -0.4209 C 0 0 0 0 0 0 6.1695 4.1600 -0.7310 C 0 0 0 0 0 0 4.8317 4.4751 -0.4224 C 0 0 0 0 0 0 7.9704 2.5884 -0.7164 F 0 0 0 0 0 0 -7.7625 3.6749 1.3656 H 0 0 0 0 0 0 -8.7015 3.1754 -0.0354 H 0 0 0 0 0 0 -8.1406 1.9725 1.1278 H 0 0 0 0 0 0 -5.7471 2.4665 0.4670 H 0 0 0 0 0 0 -6.3130 3.6757 -0.6743 H 0 0 0 0 0 0 -7.1306 0.8225 -0.8886 H 0 0 0 0 0 0 -2.9799 2.5000 -1.4897 H 0 0 0 0 0 0 -1.3038 -0.6068 0.9648 H 0 0 0 0 0 0 -3.2576 -2.0414 0.5043 H 0 0 0 0 0 0 -5.4347 -1.8370 -2.0634 H 0 0 0 0 0 0 -5.3971 -2.4066 -0.3997 H 0 0 0 0 0 0 -6.3928 -1.0214 -0.8206 H 0 0 0 0 0 0 -3.0323 3.3029 0.9423 H 0 0 0 0 0 0 -3.0054 5.5794 1.9101 H 0 0 0 0 0 0 -0.8616 6.7921 2.1981 H 0 0 0 0 0 0 1.2682 5.7386 1.5271 H 0 0 0 0 0 0 2.6065 4.8339 0.6438 H 0 0 0 0 0 0 3.9045 1.4986 0.9863 H 0 0 0 0 0 0 6.2584 0.9540 0.4365 H 0 0 0 0 0 0 6.8047 4.8909 -1.2080 H 0 0 0 0 0 0 4.4533 5.4548 -0.6734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02369394 > 24.9668 > 8.36732e-05 > 1 > 3_S_4_2_37 > 3_S_4_2_37 > ZINC02369394-2223 $$$$ ZINC02370637 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.7260 -0.6546 -0.9433 C 0 0 0 0 0 0 4.8915 -0.2247 0.4327 N 0 0 0 0 0 0 4.0379 0.4776 1.2625 C 0 0 0 0 0 0 4.6350 0.6252 2.4853 C 0 0 0 0 0 0 5.8937 -0.0145 2.2999 C 0 0 0 0 0 0 6.0413 -0.5134 1.0810 N 0 0 0 0 0 0 2.6718 0.9437 0.9194 C 0 0 0 0 0 0 2.0380 0.4662 -0.0216 O 0 0 0 0 0 0 2.1663 1.9144 1.6959 N 0 0 0 0 0 0 0.9791 2.6377 1.3786 N 0 0 0 0 0 0 -0.3018 2.2292 1.5465 C 0 0 0 0 0 0 -1.4617 3.3811 1.8506 S 0 0 0 0 0 0 -0.4160 0.8829 1.3825 N 0 0 0 0 0 0 -1.4432 0.0340 1.5784 C 0 0 0 0 0 0 -2.5161 0.3133 2.1116 O 0 0 0 0 0 0 -1.0877 -1.2922 1.0994 C 0 0 0 0 0 0 -1.9322 -2.3303 1.2636 C 0 0 0 0 0 0 -1.7041 -3.7203 0.8285 C 0 0 0 0 0 0 -0.5439 -4.1190 0.1305 C 0 0 0 0 0 0 -0.3696 -5.4597 -0.2576 C 0 0 0 0 0 0 -1.3523 -6.4334 0.0446 C 0 0 0 0 0 0 -2.5180 -6.0459 0.7431 C 0 0 0 0 0 0 -2.6816 -4.6915 1.1286 C 0 0 0 0 0 0 -3.4431 -7.0342 1.0121 O 0 0 0 0 0 0 -4.6357 -6.6803 1.6953 C 0 0 0 0 0 0 -1.2429 -7.7633 -0.3061 O 0 0 0 0 0 0 -0.0885 -8.1848 -1.0158 C 0 0 0 0 0 0 4.4495 0.1961 -1.5662 H 0 0 0 0 0 0 5.6542 -1.0821 -1.3249 H 0 0 0 0 0 0 3.9411 -1.4089 -0.9999 H 0 0 0 0 0 0 4.2530 1.0944 3.3786 H 0 0 0 0 0 0 6.6984 -0.1387 3.0110 H 0 0 0 0 0 0 2.6660 2.3209 2.4729 H 0 0 0 0 0 0 1.1590 3.6333 1.3668 H 0 0 0 0 0 0 0.4035 0.4526 0.9773 H 0 0 0 0 0 0 -0.1393 -1.4388 0.6068 H 0 0 0 0 0 0 -2.8774 -2.1482 1.7594 H 0 0 0 0 0 0 0.2297 -3.4116 -0.1234 H 0 0 0 0 0 0 0.5325 -5.7167 -0.7899 H 0 0 0 0 0 0 -3.5631 -4.3748 1.6636 H 0 0 0 0 0 0 -5.2556 -7.5685 1.8175 H 0 0 0 0 0 0 -4.4237 -6.2878 2.6906 H 0 0 0 0 0 0 -5.2165 -5.9489 1.1318 H 0 0 0 0 0 0 -0.0027 -7.6752 -1.9764 H 0 0 0 0 0 0 0.8194 -8.0202 -0.4342 H 0 0 0 0 0 0 -0.1616 -9.2537 -1.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02370637 > -5.59077 > 6.51805e-05 > 1 > ZINC02370637-2224 $$$$ ZINC02370792 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.7494 -3.2267 2.9906 C 0 0 0 0 0 0 4.3763 -3.5194 2.7940 O 0 0 0 0 0 0 4.1710 -4.7910 2.1940 C 0 0 0 0 0 0 2.6648 -5.0131 2.0360 C 0 0 0 0 0 0 2.0799 -3.8670 1.3613 N 0 0 0 0 0 0 0.8496 -3.8232 0.8418 C 0 0 0 0 0 0 0.1147 -4.8093 0.8526 O 0 0 0 0 0 0 0.4510 -2.5261 0.2381 C 0 0 0 0 0 0 -0.3554 -2.3680 -0.9292 C 0 0 0 0 0 0 -0.5601 -0.9974 -1.2249 C 0 0 0 0 0 0 -1.2776 -0.5162 -2.2812 N 0 0 0 0 0 0 -1.8107 -1.4852 -3.0641 C 0 0 0 0 0 0 -2.5812 -1.1127 -4.1853 C 0 0 0 0 0 0 -3.1561 -2.0793 -5.0305 C 0 0 0 0 0 0 -2.9637 -3.4444 -4.7597 C 0 0 0 0 0 0 -2.1975 -3.8334 -3.6459 C 0 0 0 0 0 0 -1.6139 -2.8782 -2.7879 C 0 0 0 0 0 0 -0.8830 -3.3077 -1.7272 N 0 0 0 0 0 0 0.1234 -0.2964 -0.2344 N 0 0 0 0 0 0 0.7054 -1.2308 0.6359 C 0 0 0 0 0 0 1.4363 -0.8540 1.7696 N 0 0 0 0 0 0 0.1977 1.1131 -0.1410 C 0 0 0 0 0 0 1.4511 1.7560 -0.0845 C 0 0 0 0 0 0 1.5257 3.1595 0.0050 C 0 0 0 0 0 0 0.3440 3.9428 0.0371 C 0 0 0 0 0 0 -0.9080 3.2884 -0.0236 C 0 0 0 0 0 0 -0.9805 1.8856 -0.1125 C 0 0 0 0 0 0 -2.3732 4.2026 0.0117 Cl 0 0 0 0 0 0 0.3409 5.3193 0.1253 O 0 0 0 0 0 0 1.5865 5.9997 0.1557 C 0 0 0 0 0 0 6.2190 -3.9576 3.6505 H 0 0 0 0 0 0 6.2903 -3.2118 2.0434 H 0 0 0 0 0 0 5.8526 -2.2442 3.4513 H 0 0 0 0 0 0 4.6036 -5.5821 2.8087 H 0 0 0 0 0 0 4.6594 -4.8276 1.2185 H 0 0 0 0 0 0 2.1927 -5.1267 3.0129 H 0 0 0 0 0 0 2.4721 -5.9298 1.4753 H 0 0 0 0 0 0 2.6351 -3.0233 1.3323 H 0 0 0 0 0 0 -2.7323 -0.0644 -4.3970 H 0 0 0 0 0 0 -3.7438 -1.7716 -5.8834 H 0 0 0 0 0 0 -3.4022 -4.1942 -5.4024 H 0 0 0 0 0 0 -2.0524 -4.8837 -3.4392 H 0 0 0 0 0 0 1.4992 0.1116 2.0645 H 0 0 0 0 0 0 1.7166 -1.5034 2.4945 H 0 0 0 0 0 0 2.3584 1.1693 -0.1144 H 0 0 0 0 0 0 2.5045 3.6114 0.0451 H 0 0 0 0 0 0 -1.9458 1.4036 -0.1647 H 0 0 0 0 0 0 1.4071 7.0733 0.2118 H 0 0 0 0 0 0 2.1737 5.7182 1.0308 H 0 0 0 0 0 0 2.1673 5.8101 -0.7480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02370792 > 71.0337 > 8.12829e-05 > 1 > ZINC02370792-2225 $$$$ ZINC02371210 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.1568 4.6404 1.4111 C 0 0 0 0 0 0 -4.7516 4.2218 -0.0159 C 0 0 0 0 0 0 -4.8183 5.4787 -0.9106 C 0 0 0 0 0 0 -5.7740 3.2050 -0.5609 C 0 0 0 0 0 0 -3.3525 3.5796 0.0146 C 0 0 0 0 0 0 -3.1387 2.4152 0.7885 C 0 0 0 0 0 0 -1.8725 1.8024 0.8446 C 0 0 0 0 0 0 -0.7886 2.3330 0.1166 C 0 0 0 0 0 0 -0.9870 3.5060 -0.6464 C 0 0 0 0 0 0 -2.2544 4.1184 -0.6994 C 0 0 0 0 0 0 0.5576 1.6768 0.2012 C 0 0 0 0 0 0 0.9321 1.1062 1.2218 O 0 0 0 0 0 0 1.2915 1.7202 -0.9179 N 0 0 0 0 0 0 2.5248 1.0296 -1.0076 N 0 0 0 0 0 0 3.7690 1.5486 -0.8884 C 0 0 0 0 0 0 5.0745 0.5728 -1.2182 S 0 0 0 0 0 0 3.7129 2.8531 -0.4975 N 0 0 0 0 0 0 4.6788 3.7722 -0.2832 C 0 0 0 0 0 0 5.8910 3.5977 -0.3822 O 0 0 0 0 0 0 4.1722 5.1084 0.1779 C 0 0 0 0 0 0 4.9007 5.8606 1.1204 C 0 0 0 0 0 0 4.4046 7.1167 1.5181 C 0 0 0 0 0 0 3.2069 7.5807 0.9482 C 0 0 0 0 0 0 2.5128 6.8792 0.0304 N 0 0 0 0 0 0 2.9990 5.6823 -0.3511 C 0 0 0 0 0 0 -4.4396 5.3466 1.8313 H 0 0 0 0 0 0 -6.1356 5.1210 1.4236 H 0 0 0 0 0 0 -5.2109 3.7897 2.0902 H 0 0 0 0 0 0 -4.5666 5.2502 -1.9469 H 0 0 0 0 0 0 -5.8207 5.9082 -0.9152 H 0 0 0 0 0 0 -4.1420 6.2596 -0.5603 H 0 0 0 0 0 0 -5.8459 2.3165 0.0662 H 0 0 0 0 0 0 -6.7740 3.6361 -0.6177 H 0 0 0 0 0 0 -5.5024 2.8743 -1.5641 H 0 0 0 0 0 0 -3.9488 1.9813 1.3557 H 0 0 0 0 0 0 -1.7332 0.9187 1.4526 H 0 0 0 0 0 0 -0.1721 3.9622 -1.1885 H 0 0 0 0 0 0 -2.3548 5.0134 -1.2938 H 0 0 0 0 0 0 0.9645 2.0693 -1.8069 H 0 0 0 0 0 0 2.3935 0.0382 -1.1660 H 0 0 0 0 0 0 2.7845 3.1723 -0.2904 H 0 0 0 0 0 0 5.8219 5.4801 1.5393 H 0 0 0 0 0 0 4.9340 7.7158 2.2447 H 0 0 0 0 0 0 2.7983 8.5392 1.2325 H 0 0 0 0 0 0 2.4153 5.1629 -1.0974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC02371210 > -36.7624 > 0.000113447 > 1 > ZINC02371210-2226 $$$$ ZINC02372258 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0117 14.4378 -2.1851 C 0 0 0 0 0 0 -0.0496 13.0952 -1.7232 O 0 0 0 0 0 0 -0.5728 12.1354 -2.5609 C 0 0 0 0 0 0 -1.1496 12.4078 -3.8258 C 0 0 0 0 0 0 -1.6639 11.3606 -4.6139 C 0 0 0 0 0 0 -1.6153 10.0338 -4.1493 C 0 0 0 0 0 0 -1.0560 9.7467 -2.8841 C 0 0 0 0 0 0 -0.5277 10.8032 -2.1058 C 0 0 0 0 0 0 -1.0224 8.4015 -2.4055 N 0 0 0 0 0 0 0.1694 7.7834 -2.2027 C 0 0 0 0 0 0 1.2598 8.3522 -2.1238 O 0 0 0 0 0 0 0.0904 6.2699 -2.0498 C 0 0 2 0 0 0 0.6427 5.8213 -2.8761 H 0 0 0 0 0 0 -1.6504 5.8970 -2.2396 S 0 0 0 0 0 0 -2.1772 7.5784 -2.3234 C 0 0 0 0 0 0 -3.5051 7.8983 -2.3099 C 0 0 0 0 0 0 -4.4979 6.8674 -2.3383 C 0 0 0 0 0 0 -5.2621 5.9953 -2.3294 N 0 0 0 0 0 0 -4.0871 9.2343 -2.2473 C 0 0 0 0 0 0 -4.9696 9.6591 -2.9810 O 0 0 0 0 0 0 -3.6095 10.0041 -1.2709 N 0 0 0 0 0 0 0.6651 5.7905 -0.7015 C 0 0 0 0 0 0 0.7709 4.2780 -0.6076 C 0 0 0 0 0 0 1.8987 3.6159 -1.1385 C 0 0 0 0 0 0 1.9992 2.2131 -1.0548 C 0 0 0 0 0 0 0.9752 1.4674 -0.4415 C 0 0 0 0 0 0 -0.1505 2.1242 0.0893 C 0 0 0 0 0 0 -0.2533 3.5269 0.0085 C 0 0 0 0 0 0 1.0736 0.1200 -0.3623 F 0 0 0 0 0 0 0.5741 14.5284 -3.1009 H 0 0 0 0 0 0 -1.0155 14.8284 -2.3572 H 0 0 0 0 0 0 0.4604 15.0651 -1.4291 H 0 0 0 0 0 0 -1.2096 13.4122 -4.2162 H 0 0 0 0 0 0 -2.1024 11.5771 -5.5774 H 0 0 0 0 0 0 -2.0197 9.2421 -4.7647 H 0 0 0 0 0 0 -0.0779 10.5983 -1.1450 H 0 0 0 0 0 0 -2.8851 9.6867 -0.6499 H 0 0 0 0 0 0 -3.9748 10.9421 -1.2057 H 0 0 0 0 0 0 0.0579 6.1649 0.1239 H 0 0 0 0 0 0 1.6622 6.2085 -0.5505 H 0 0 0 0 0 0 2.6918 4.1775 -1.6111 H 0 0 0 0 0 0 2.8608 1.7032 -1.4597 H 0 0 0 0 0 0 -0.9345 1.5468 0.5564 H 0 0 0 0 0 0 -1.1255 4.0185 0.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02372258 > 12_R_14_10_22_13 > 45.8939 > 7.74155e-05 > 1 > 12_R_14_10_22_13 > 12_R_14_10_22_13 > ZINC02372258-2227 $$$$ ZINC02374088 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5197 8.9070 0.6958 C 0 0 0 0 0 0 -4.6108 8.6281 -0.6812 C 0 0 0 0 0 0 -3.7586 7.6712 -1.2657 C 0 0 0 0 0 0 -2.7967 6.9984 -0.4775 C 0 0 0 0 0 0 -2.7260 7.2661 0.9057 C 0 0 0 0 0 0 -3.5790 8.2231 1.4895 C 0 0 0 0 0 0 -1.9491 5.9895 -1.0060 N 0 0 0 0 0 0 -1.1973 5.9927 -2.1377 C 0 0 0 0 0 0 -0.9967 7.2086 -3.2504 S 0 0 0 0 0 0 -0.5316 4.8239 -2.2776 N 0 0 0 0 0 0 -0.6319 3.6833 -1.4722 N 0 0 0 0 0 0 0.3019 3.4004 -0.4817 C 0 0 0 0 0 0 0.3686 2.3040 0.3170 C 0 0 0 0 0 0 1.4391 2.2044 1.3116 C 0 0 0 0 0 0 2.3029 3.0610 1.4927 O 0 0 0 0 0 0 1.4574 1.1015 2.0593 N 0 0 0 0 0 0 0.6039 0.0745 2.0108 C 0 0 0 0 0 0 0.7934 -0.8591 2.7858 O 0 0 0 0 0 0 -0.4214 0.1286 1.1059 N 0 0 0 0 0 0 -0.5905 1.1818 0.2419 C 0 0 0 0 0 0 -1.5163 1.2029 -0.5806 O 0 0 0 0 0 0 -1.3974 -1.0098 1.0483 C 0 0 0 0 0 0 -2.1782 -1.1874 2.3811 C 0 0 0 0 0 0 -3.4800 -1.9938 2.2280 C 0 0 0 0 0 0 -3.3266 -3.5209 2.3378 C 0 0 0 0 0 0 -2.0882 -4.1341 1.6621 C 0 0 0 0 0 0 -1.6890 -3.4947 0.3226 C 0 0 0 0 0 0 -0.7367 -2.2993 0.4963 C 0 0 0 0 0 0 -5.1729 9.6429 1.1425 H 0 0 0 0 0 0 -5.3352 9.1466 -1.2924 H 0 0 0 0 0 0 -3.8497 7.4598 -2.3213 H 0 0 0 0 0 0 -2.0085 6.7495 1.5261 H 0 0 0 0 0 0 -3.5109 8.4337 2.5469 H 0 0 0 0 0 0 -1.7888 5.1909 -0.4121 H 0 0 0 0 0 0 0.0688 4.7254 -3.0874 H 0 0 0 0 0 0 -1.3478 2.9953 -1.7082 H 0 0 0 0 0 0 1.0368 4.1889 -0.3718 H 0 0 0 0 0 0 2.1974 1.0307 2.7397 H 0 0 0 0 0 0 -2.1805 -0.7964 0.3220 H 0 0 0 0 0 0 -1.5629 -1.6350 3.1622 H 0 0 0 0 0 0 -2.4528 -0.1978 2.7490 H 0 0 0 0 0 0 -3.9669 -1.7404 1.2856 H 0 0 0 0 0 0 -4.1824 -1.6764 2.9998 H 0 0 0 0 0 0 -4.2246 -3.9821 1.9244 H 0 0 0 0 0 0 -3.3138 -3.8052 3.3909 H 0 0 0 0 0 0 -2.2822 -5.1963 1.5066 H 0 0 0 0 0 0 -1.2415 -4.0976 2.3493 H 0 0 0 0 0 0 -2.5679 -3.2224 -0.2631 H 0 0 0 0 0 0 -1.1650 -4.2493 -0.2656 H 0 0 0 0 0 0 -0.3056 -2.0708 -0.4795 H 0 0 0 0 0 0 0.1018 -2.6154 1.1169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02374088 > 15.6608 > 0.000106369 > 1 > ZINC02374088-2228 $$$$ ZINC02375203 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1150 -13.0568 2.8238 C 0 0 0 0 0 0 -0.1629 -11.8741 2.8251 C 0 0 0 0 0 0 1.1297 -12.0184 3.3663 C 0 0 0 0 0 0 2.0161 -10.9286 3.3708 C 0 0 0 0 0 0 1.6160 -9.6920 2.8356 C 0 0 0 0 0 0 0.3256 -9.5227 2.2876 C 0 0 0 0 0 0 -0.5696 -10.6318 2.2857 C 0 0 0 0 0 0 -1.8334 -10.5415 1.7720 O 0 0 0 0 0 0 -0.0012 -8.1848 1.7498 C 0 0 0 0 0 0 -1.1394 -7.8951 1.2279 N 0 0 0 0 0 0 -1.3007 -6.6314 0.7753 N 0 0 0 0 0 0 -2.4260 -6.1624 0.2188 C 0 0 0 0 0 0 -3.4430 -6.8362 0.0622 O 0 0 0 0 0 0 -2.4014 -4.6926 -0.2035 C 0 0 0 0 0 0 -1.1623 -4.4130 -0.8637 O 0 0 0 0 0 0 -0.5542 -3.2345 -0.3748 N 0 0 0 0 0 0 -0.7034 -2.0235 -1.0768 C 0 0 0 0 0 0 -0.0941 -0.9207 -0.7641 N 0 0 0 0 0 0 0.7926 -0.9509 0.3272 C 0 0 0 0 0 0 1.4493 0.2374 0.7067 C 0 0 0 0 0 0 2.3465 0.2401 1.7926 C 0 0 0 0 0 0 2.5960 -0.9467 2.5084 C 0 0 0 0 0 0 1.9469 -2.1405 2.1388 C 0 0 0 0 0 0 1.0466 -2.1450 1.0518 C 0 0 0 0 0 0 0.3353 -3.3992 0.6308 C 0 0 0 0 0 0 0.5349 -4.4842 1.1908 O 0 0 0 0 0 0 -1.6581 -2.0980 -2.2548 C 0 0 0 0 0 0 3.7608 -11.1245 4.1020 Br 0 0 0 0 0 0 -2.0172 -12.8127 3.3855 H 0 0 0 0 0 0 -1.4085 -13.3009 1.8023 H 0 0 0 0 0 0 -0.6635 -13.9424 3.2705 H 0 0 0 0 0 0 1.4492 -12.9634 3.7805 H 0 0 0 0 0 0 2.3175 -8.8709 2.8520 H 0 0 0 0 0 0 -2.0145 -9.6695 1.4315 H 0 0 0 0 0 0 0.7743 -7.4179 1.8080 H 0 0 0 0 0 0 -0.5081 -6.0000 0.8786 H 0 0 0 0 0 0 -2.5646 -4.0853 0.6890 H 0 0 0 0 0 0 -3.2301 -4.4961 -0.8847 H 0 0 0 0 0 0 1.2668 1.1537 0.1633 H 0 0 0 0 0 0 2.8452 1.1558 2.0755 H 0 0 0 0 0 0 3.2859 -0.9412 3.3403 H 0 0 0 0 0 0 2.1404 -3.0508 2.6891 H 0 0 0 0 0 0 -2.6893 -2.1345 -1.9049 H 0 0 0 0 0 0 -1.5450 -1.2193 -2.8901 H 0 0 0 0 0 0 -1.4603 -2.9766 -2.8694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02375203 > 23.837 > 9.82235e-05 > 1 > ZINC02375203-2229 $$$$ ZINC02375379 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.5719 0.2132 -0.0155 C 0 0 0 0 0 0 11.1646 1.5421 -0.3026 O 0 0 0 0 0 0 9.8491 1.8915 -0.0772 C 0 0 0 0 0 0 8.8778 0.9977 0.4362 C 0 0 0 0 0 0 7.5526 1.4216 0.6411 C 0 0 0 0 0 0 7.1667 2.7432 0.3361 C 0 0 0 0 0 0 8.1368 3.6352 -0.1685 C 0 0 0 0 0 0 9.4757 3.2205 -0.3814 C 0 0 0 0 0 0 10.4618 4.0485 -0.8781 O 0 0 0 0 0 0 10.1225 5.3856 -1.2109 C 0 0 0 0 0 0 5.7791 3.1880 0.5636 C 0 0 0 0 0 0 5.4984 4.4011 1.0764 C 0 0 0 0 0 0 4.8142 2.2792 0.1590 N 0 0 0 0 0 0 3.4468 2.5225 0.2474 N 0 0 0 0 0 0 2.5694 1.6603 -0.2822 C 0 0 0 0 0 0 2.9345 0.6234 -0.8377 O 0 0 0 0 0 0 1.1333 1.9835 -0.1291 C 0 0 0 0 0 0 0.1097 1.1040 -0.3256 C 0 0 0 0 0 0 -1.0588 1.8812 -0.0567 C 0 0 0 0 0 0 -0.7487 3.1386 0.2693 N 0 0 0 0 0 0 1.0995 4.0579 0.3879 H 0 0 0 0 0 0 0.5968 3.1985 0.2203 N 0 0 0 0 0 0 -2.4674 1.4552 -0.1059 C 0 0 0 0 0 0 -2.7976 0.1309 -0.4759 C 0 0 0 0 0 0 -4.1425 -0.2879 -0.5255 C 0 0 0 0 0 0 -5.1740 0.6131 -0.2053 C 0 0 0 0 0 0 -4.8603 1.9331 0.1643 C 0 0 0 0 0 0 -3.5154 2.3512 0.2136 C 0 0 0 0 0 0 -6.4651 0.2102 -0.2529 F 0 0 0 0 0 0 11.4458 -0.0229 1.0420 H 0 0 0 0 0 0 11.0226 -0.5115 -0.6179 H 0 0 0 0 0 0 12.6300 0.1035 -0.2529 H 0 0 0 0 0 0 9.1255 -0.0218 0.6863 H 0 0 0 0 0 0 6.8351 0.7247 1.0493 H 0 0 0 0 0 0 7.8281 4.6416 -0.4012 H 0 0 0 0 0 0 11.0075 5.8957 -1.5909 H 0 0 0 0 0 0 9.3614 5.4216 -1.9914 H 0 0 0 0 0 0 9.7741 5.9379 -0.3372 H 0 0 0 0 0 0 6.2918 5.0760 1.3650 H 0 0 0 0 0 0 4.4906 4.7533 1.2269 H 0 0 0 0 0 0 5.0736 1.4281 -0.3332 H 0 0 0 0 0 0 3.1793 3.3345 0.7770 H 0 0 0 0 0 0 0.1954 0.0675 -0.6152 H 0 0 0 0 0 0 -2.0209 -0.5755 -0.7260 H 0 0 0 0 0 0 -4.3874 -1.3005 -0.8092 H 0 0 0 0 0 0 -5.6533 2.6236 0.4096 H 0 0 0 0 0 0 -3.2896 3.3684 0.4992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 43 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02375379 > 14.9017 > 0.000121975 > 1 > ZINC02375379-2230 $$$$ ZINC02377402 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -10.6644 -2.1745 -10.4130 C 0 0 0 0 0 0 -11.7154 -2.1895 -9.4583 O 0 0 0 0 0 0 -11.4070 -1.9032 -8.1467 C 0 0 0 0 0 0 -12.4683 -1.9254 -7.2224 C 0 0 0 0 0 0 -12.2462 -1.6452 -5.8604 C 0 0 0 0 0 0 -10.9505 -1.3349 -5.3901 C 0 0 0 0 0 0 -9.8813 -1.3119 -6.3180 C 0 0 0 0 0 0 -10.1063 -1.5927 -7.6806 C 0 0 0 0 0 0 -10.7544 -1.0434 -3.9384 C 0 0 0 0 0 0 -11.6794 -1.0613 -3.1248 O 0 0 0 0 0 0 -9.3306 -0.7125 -3.4789 C 0 0 0 0 0 0 -9.1989 -0.3730 -1.6925 S 0 0 0 0 0 0 -7.4659 -0.0586 -1.6314 C 0 0 0 0 0 0 -6.6053 -0.0941 -2.6839 N 0 0 0 0 0 0 -5.2988 0.2125 -2.2425 N 0 0 0 0 0 0 -5.4910 0.4042 -0.9721 C 0 0 0 0 0 0 -6.7303 0.2648 -0.5296 N 0 0 0 0 0 0 -7.0464 0.4446 0.8075 C 0 0 0 0 0 0 -6.0645 0.7662 1.6714 N 0 0 0 0 0 0 -4.7932 0.9002 1.1691 C 0 0 0 0 0 0 -4.3562 0.7527 -0.1299 C 0 0 0 0 0 0 -2.9661 0.9588 -0.3415 C 0 0 0 0 0 0 -2.3609 1.2699 0.8645 C 0 0 0 0 0 0 -3.4756 1.3086 2.2471 S 0 0 0 0 0 0 -0.9024 1.5477 1.0258 C 0 0 0 0 0 0 -0.0907 1.0593 -0.1888 C 0 0 0 0 0 0 -0.7772 1.4261 -1.5209 C 0 0 0 0 0 0 -2.2036 0.8463 -1.6328 C 0 0 0 0 0 0 -8.2821 0.3167 1.3073 N 0 0 0 0 0 0 -10.2031 -1.1885 -10.4825 H 0 0 0 0 0 0 -9.9004 -2.9163 -10.1765 H 0 0 0 0 0 0 -11.0677 -2.4192 -11.3955 H 0 0 0 0 0 0 -13.4658 -2.1607 -7.5643 H 0 0 0 0 0 0 -13.0825 -1.6703 -5.1750 H 0 0 0 0 0 0 -8.8722 -1.0807 -6.0105 H 0 0 0 0 0 0 -9.2608 -1.5633 -8.3507 H 0 0 0 0 0 0 -8.9772 0.1594 -4.0292 H 0 0 0 0 0 0 -8.6778 -1.5495 -3.7265 H 0 0 0 0 0 0 -0.5275 1.0823 1.9381 H 0 0 0 0 0 0 -0.7617 2.6222 1.1482 H 0 0 0 0 0 0 0.0079 -0.0259 -0.1379 H 0 0 0 0 0 0 0.9221 1.4618 -0.1504 H 0 0 0 0 0 0 -0.8354 2.5136 -1.5848 H 0 0 0 0 0 0 -0.1743 1.1034 -2.3703 H 0 0 0 0 0 0 -2.7378 1.3458 -2.4419 H 0 0 0 0 0 0 -2.1416 -0.2044 -1.9184 H 0 0 0 0 0 0 -9.0798 0.0765 0.7321 H 0 0 0 0 0 0 -8.4502 0.4596 2.2925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02377402 > 56.41 > 4.85451e-05 > 1 > ZINC02377402-2231 $$$$ ZINC02378589 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 14.6157 7.8063 -1.2447 C 0 0 0 0 0 0 13.4522 6.9295 -0.9364 C 0 0 0 0 0 0 13.1028 6.6186 0.3161 N 0 0 0 0 0 0 11.9910 5.7909 0.3590 N 0 0 0 0 0 0 11.5282 5.4962 -0.8621 C 0 0 0 0 0 0 12.4318 6.2231 -2.1823 S 0 0 0 0 0 0 10.1375 4.4772 -1.1942 S 0 0 0 0 0 0 9.7179 4.0200 0.5152 C 0 0 0 0 0 0 8.5194 3.0985 0.5099 C 0 0 0 0 0 0 8.7802 1.7953 0.4786 N 0 0 0 0 0 0 7.6784 1.0814 0.4203 C 0 0 0 0 0 0 6.4282 1.4892 0.4158 N 0 0 0 0 0 0 6.3421 2.8110 0.4533 C 0 0 0 0 0 0 7.3263 3.6866 0.5038 N 0 0 0 0 0 0 5.0973 3.3954 0.4409 N 0 0 0 0 0 0 3.8337 2.9516 0.2809 C 0 0 0 0 0 0 2.9267 3.7456 -0.4527 C 0 0 0 0 0 0 1.5919 3.3323 -0.6265 C 0 0 0 0 0 0 1.1464 2.1212 -0.0609 C 0 0 0 0 0 0 -0.1892 1.7021 -0.2317 C 0 0 0 0 0 0 -0.6275 0.4910 0.3389 C 0 0 0 0 0 0 0.2673 -0.3039 1.0813 C 0 0 0 0 0 0 1.6024 0.1105 1.2546 C 0 0 0 0 0 0 2.0467 1.3220 0.6851 C 0 0 0 0 0 0 3.3820 1.7418 0.8555 C 0 0 0 0 0 0 7.8616 -0.2635 0.3768 N 0 0 0 0 0 0 15.5295 7.3647 -0.8471 H 0 0 0 0 0 0 14.7250 7.9306 -2.3219 H 0 0 0 0 0 0 14.4730 8.7867 -0.7903 H 0 0 0 0 0 0 9.4935 4.9144 1.0977 H 0 0 0 0 0 0 10.5663 3.5238 0.9882 H 0 0 0 0 0 0 5.1964 4.3929 0.3643 H 0 0 0 0 0 0 3.2467 4.6768 -0.8967 H 0 0 0 0 0 0 0.9135 3.9498 -1.1961 H 0 0 0 0 0 0 -0.8821 2.3057 -0.7995 H 0 0 0 0 0 0 -1.6511 0.1716 0.2064 H 0 0 0 0 0 0 -0.0696 -1.2328 1.5181 H 0 0 0 0 0 0 2.2836 -0.5047 1.8242 H 0 0 0 0 0 0 4.0597 1.1294 1.4315 H 0 0 0 0 0 0 7.0560 -0.8445 0.5353 H 0 0 0 0 0 0 8.7794 -0.6137 0.5916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02378589 > -215.468 > 6.22307e-05 > 1 > ZINC02378589-2232 $$$$ ZINC02380427 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.6203 -5.9191 7.2986 C 0 0 0 0 0 0 1.4794 -4.4616 6.8564 C 0 0 0 0 0 0 0.1577 -4.2669 6.3752 O 0 0 0 0 0 0 -0.1983 -3.0130 5.9286 C 0 0 0 0 0 0 -1.5220 -2.8501 5.4766 C 0 0 0 0 0 0 -1.9755 -1.6053 5.0012 C 0 0 0 0 0 0 -1.1069 -0.4959 4.9666 C 0 0 0 0 0 0 0.2206 -0.6498 5.4259 C 0 0 0 0 0 0 0.6729 -1.8964 5.9001 C 0 0 0 0 0 0 -1.6250 0.8471 4.4544 C 0 0 1 0 0 0 -2.4846 0.7052 3.7971 H 0 0 0 0 0 0 -1.9864 1.8010 5.5562 C 0 0 0 0 0 0 -3.0698 1.6237 6.5267 C 0 0 0 0 0 0 -3.8258 0.6525 6.5162 O 0 0 0 0 0 0 -3.1887 2.7360 7.5043 C 0 0 0 0 0 0 -4.1460 2.6825 8.5407 C 0 0 0 0 0 0 -4.2465 3.7403 9.4633 C 0 0 0 0 0 0 -3.3929 4.8543 9.3542 C 0 0 0 0 0 0 -2.4368 4.9139 8.3215 C 0 0 0 0 0 0 -2.3268 3.8610 7.3920 C 0 0 0 0 0 0 -1.3810 3.9634 6.3922 O 0 0 0 0 0 0 -1.2529 2.9078 5.5249 C 0 0 0 0 0 0 -0.3471 2.8365 4.4041 C 0 0 0 0 0 0 0.4852 3.6697 4.0526 O 0 0 0 0 0 0 -0.6076 1.6657 3.7770 N 0 0 0 0 0 0 0.0076 1.2174 2.5272 C 0 0 0 0 0 0 -0.8137 1.6638 1.3067 C 0 0 0 0 0 0 -0.1869 1.2167 -0.0189 C 0 0 0 0 0 0 -1.0213 1.6308 -1.0786 O 0 0 0 0 0 0 -5.4155 3.6720 10.7284 Cl 0 0 0 0 0 0 1.4344 -6.5983 6.4664 H 0 0 0 0 0 0 2.6227 -6.1179 7.6776 H 0 0 0 0 0 0 0.9086 -6.1563 8.0896 H 0 0 0 0 0 0 2.2062 -4.2444 6.0721 H 0 0 0 0 0 0 1.6783 -3.8010 7.7018 H 0 0 0 0 0 0 -2.1983 -3.6922 5.5003 H 0 0 0 0 0 0 -3.0005 -1.5070 4.6725 H 0 0 0 0 0 0 0.9073 0.1841 5.4207 H 0 0 0 0 0 0 1.6947 -1.9697 6.2388 H 0 0 0 0 0 0 -4.8047 1.8300 8.6323 H 0 0 0 0 0 0 -3.4737 5.6642 10.0643 H 0 0 0 0 0 0 -1.7849 5.7717 8.2401 H 0 0 0 0 0 0 0.0997 0.1308 2.5354 H 0 0 0 0 0 0 1.0244 1.6087 2.4581 H 0 0 0 0 0 0 -0.9116 2.7509 1.3078 H 0 0 0 0 0 0 -1.8255 1.2624 1.3786 H 0 0 0 0 0 0 -0.0757 0.1316 -0.0484 H 0 0 0 0 0 0 0.8052 1.6540 -0.1427 H 0 0 0 0 0 0 -0.6242 1.3843 -1.9015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02380427 > 10_S_25_12_7_11 > 12.7607 > 6.26703e-05 > 1 > 10_S_25_12_7_11 > 10_S_25_12_7_11 > ZINC02380427-2233 $$$$ ZINC02380851 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -11.0266 0.3414 -1.1158 C 0 0 0 0 0 0 -9.9700 1.2858 -1.1839 O 0 0 0 0 0 0 -9.2208 1.5240 -0.0494 C 0 0 0 0 0 0 -9.4387 0.8618 1.1829 C 0 0 0 0 0 0 -8.6350 1.1523 2.2983 C 0 0 0 0 0 0 -7.6082 2.1067 2.1960 C 0 0 0 0 0 0 -7.3674 2.7864 0.9818 C 0 0 0 0 0 0 -8.1844 2.4831 -0.1445 C 0 0 0 0 0 0 -7.9968 3.1020 -1.3512 O 0 0 0 0 0 0 -6.2640 3.7812 0.9635 C 0 0 0 0 0 0 -5.9353 4.5090 -0.0252 N 0 0 0 0 0 0 -4.8586 5.3848 0.1251 N 0 0 0 0 0 0 -3.5193 5.1527 0.2066 C 0 0 0 0 0 0 -2.8303 6.2953 0.3494 N 0 0 0 0 0 0 -3.7509 7.3206 0.3422 N 0 0 0 0 0 0 -4.9320 6.7266 0.1967 C 0 0 0 0 0 0 -6.4984 7.6313 0.1240 S 0 0 0 0 0 0 -2.8103 3.8547 0.1510 C 0 0 0 0 0 0 -1.3975 3.6532 0.2146 C 0 0 0 0 0 0 -1.2226 2.3015 0.1165 C 0 0 0 0 0 0 -2.4814 1.7607 0.0012 N 0 0 0 0 0 0 -2.6845 0.7776 -0.1200 H 0 0 0 0 0 0 -3.4527 2.6936 0.0282 N 0 0 0 0 0 0 -0.0110 1.4827 0.1069 C 0 0 0 0 0 0 1.2434 2.0820 -0.1441 C 0 0 0 0 0 0 2.4222 1.3108 -0.1608 C 0 0 0 0 0 0 2.3601 -0.0746 0.0763 C 0 0 0 0 0 0 1.1181 -0.6851 0.3307 C 0 0 0 0 0 0 -0.0590 0.0891 0.3457 C 0 0 0 0 0 0 -10.6558 -0.6550 -0.8720 H 0 0 0 0 0 0 -11.7805 0.6382 -0.3855 H 0 0 0 0 0 0 -11.5160 0.2814 -2.0878 H 0 0 0 0 0 0 -10.2174 0.1241 1.2976 H 0 0 0 0 0 0 -8.8079 0.6412 3.2346 H 0 0 0 0 0 0 -7.0020 2.3143 3.0664 H 0 0 0 0 0 0 -7.2669 3.7091 -1.3244 H 0 0 0 0 0 0 -5.7028 3.8677 1.8992 H 0 0 0 0 0 0 -5.9243 8.8365 0.1531 H 0 0 0 0 0 0 -0.6373 4.4130 0.3158 H 0 0 0 0 0 0 1.3066 3.1438 -0.3322 H 0 0 0 0 0 0 3.3738 1.7839 -0.3565 H 0 0 0 0 0 0 3.2639 -0.6673 0.0645 H 0 0 0 0 0 0 1.0689 -1.7484 0.5169 H 0 0 0 0 0 0 -0.9977 -0.4010 0.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02380851 > 57.1542 > 0.000116586 > 1 > ZINC02380851-2234 $$$$ ZINC02380851 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.6323 -0.0811 -0.9732 C 0 0 0 0 0 0 -9.6305 0.9191 -1.0731 O 0 0 0 0 0 0 -9.0946 1.4369 0.0885 C 0 0 0 0 0 0 -9.5113 1.0452 1.3835 C 0 0 0 0 0 0 -8.9250 1.6205 2.5234 C 0 0 0 0 0 0 -7.9151 2.5880 2.3832 C 0 0 0 0 0 0 -7.4734 2.9953 1.1052 C 0 0 0 0 0 0 -8.0791 2.4134 -0.0449 C 0 0 0 0 0 0 -7.7123 2.7802 -1.3126 O 0 0 0 0 0 0 -6.3930 4.0127 1.0487 C 0 0 0 0 0 0 -5.7648 4.3703 0.0010 N 0 0 0 0 0 0 -4.7843 5.3563 0.1239 N 0 0 0 0 0 0 -3.4365 5.2237 0.0865 C 0 0 0 0 0 0 -2.8123 6.3942 0.2651 N 0 0 0 0 0 0 -3.7991 7.3493 0.3934 N 0 0 0 0 0 0 -4.9475 6.6855 0.2944 C 0 0 0 0 0 0 -6.5695 7.4853 0.3858 S 0 0 0 0 0 0 -2.6945 3.9725 -0.0717 C 0 0 0 0 0 0 -1.3920 3.6639 0.2015 C 0 0 0 0 0 0 -1.2573 2.2882 -0.1581 C 0 0 0 0 0 0 -2.4034 1.7937 -0.6205 N 0 0 0 0 0 0 -4.2277 2.7502 -0.8751 H 0 0 0 0 0 0 -3.2643 2.8278 -0.5736 N 0 0 0 0 0 0 -0.0614 1.4343 -0.0675 C 0 0 0 0 0 0 1.1592 1.9673 0.4067 C 0 0 0 0 0 0 2.3101 1.1596 0.4988 C 0 0 0 0 0 0 2.2539 -0.1937 0.1170 C 0 0 0 0 0 0 1.0456 -0.7373 -0.3571 C 0 0 0 0 0 0 -0.1038 0.0724 -0.4483 C 0 0 0 0 0 0 -10.2618 -0.9669 -0.4558 H 0 0 0 0 0 0 -11.5205 0.2936 -0.4629 H 0 0 0 0 0 0 -10.9334 -0.3873 -1.9750 H 0 0 0 0 0 0 -10.2829 0.3051 1.5289 H 0 0 0 0 0 0 -9.2506 1.3157 3.5079 H 0 0 0 0 0 0 -7.4760 3.0123 3.2752 H 0 0 0 0 0 0 -7.0973 3.5001 -1.3226 H 0 0 0 0 0 0 -6.1356 4.4695 2.0097 H 0 0 0 0 0 0 -6.0736 8.7248 0.4381 H 0 0 0 0 0 0 -0.6495 4.3367 0.6015 H 0 0 0 0 0 0 1.2232 3.0032 0.7029 H 0 0 0 0 0 0 3.2369 1.5797 0.8619 H 0 0 0 0 0 0 3.1360 -0.8138 0.1864 H 0 0 0 0 0 0 0.9975 -1.7753 -0.6525 H 0 0 0 0 0 0 -1.0249 -0.3576 -0.8149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 39 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02380851 > 39.3467 > 7.01498e-05 > 1 > ZINC02380851-2235 $$$$ ZINC02386909 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6982 3.8307 -1.5404 C 0 0 0 0 0 0 -3.7635 3.6570 -0.6389 C 0 0 0 0 0 0 -3.6916 2.6541 0.3458 C 0 0 0 0 0 0 -2.5599 1.8188 0.4392 C 0 0 0 0 0 0 -1.4802 1.9903 -0.4669 C 0 0 0 0 0 0 -1.5641 3.0004 -1.4547 C 0 0 0 0 0 0 -0.2642 1.1109 -0.4232 C 0 0 0 0 0 0 -0.3392 -0.1169 -0.4128 O 0 0 0 0 0 0 0.9077 1.7600 -0.4035 N 0 0 0 0 0 0 2.1076 1.0576 -0.3728 N 0 0 0 0 0 0 3.3112 1.6620 -0.0308 C 0 0 0 0 0 0 4.5195 1.0746 0.1673 C 0 0 0 0 0 0 5.6706 1.9116 0.5124 C 0 0 0 0 0 0 5.6301 3.1355 0.6375 O 0 0 0 0 0 0 6.8315 1.2839 0.6957 N 0 0 0 0 0 0 7.0664 -0.0282 0.6050 C 0 0 0 0 0 0 8.2153 -0.4138 0.8059 O 0 0 0 0 0 0 6.0195 -0.8525 0.2944 N 0 0 0 0 0 0 4.7514 -0.3815 0.0573 C 0 0 0 0 0 0 3.8256 -1.1464 -0.2402 O 0 0 0 0 0 0 6.2652 -2.3302 0.2016 C 0 0 0 0 0 0 6.7402 -2.9371 1.5522 C 0 0 0 0 0 0 6.5508 -4.4617 1.6414 C 0 0 0 0 0 0 7.7077 -5.3044 1.0766 C 0 0 0 0 0 0 8.3523 -4.7957 -0.2242 C 0 0 0 0 0 0 7.3759 -4.1903 -1.2453 C 0 0 0 0 0 0 7.1445 -2.6856 -1.0250 C 0 0 0 0 0 0 -2.5313 0.6388 1.7047 Cl 0 0 0 0 0 0 -2.7550 4.5952 -2.3027 H 0 0 0 0 0 0 -4.6371 4.2899 -0.7024 H 0 0 0 0 0 0 -4.5088 2.5231 1.0401 H 0 0 0 0 0 0 -0.7624 3.1312 -2.1677 H 0 0 0 0 0 0 0.9643 2.7670 -0.3973 H 0 0 0 0 0 0 2.0249 0.0384 -0.4166 H 0 0 0 0 0 0 3.2224 2.7363 0.0636 H 0 0 0 0 0 0 7.6241 1.8600 0.9295 H 0 0 0 0 0 0 5.3311 -2.8544 0.0032 H 0 0 0 0 0 0 7.7775 -2.6856 1.7747 H 0 0 0 0 0 0 6.1472 -2.4909 2.3518 H 0 0 0 0 0 0 5.6163 -4.7497 1.1583 H 0 0 0 0 0 0 6.4207 -4.7386 2.6884 H 0 0 0 0 0 0 7.3418 -6.3202 0.9207 H 0 0 0 0 0 0 8.4902 -5.3909 1.8317 H 0 0 0 0 0 0 8.8795 -5.6312 -0.6866 H 0 0 0 0 0 0 9.1283 -4.0664 0.0136 H 0 0 0 0 0 0 6.4335 -4.7392 -1.2650 H 0 0 0 0 0 0 7.8100 -4.3139 -2.2383 H 0 0 0 0 0 0 6.6597 -2.2878 -1.9177 H 0 0 0 0 0 0 8.1149 -2.1917 -0.9772 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02386909 > 30.7565 > 0.000117632 > 1 > ZINC02386909-2236 $$$$ ZINC02387386 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9401 5.1053 -0.8331 C 0 0 0 0 0 0 2.8247 5.4345 0.1712 C 0 0 0 0 0 0 1.6498 6.0086 -0.4734 N 0 0 0 0 0 0 0.4815 5.4208 -0.8280 C 0 0 0 0 0 0 -0.3891 6.2896 -1.3543 N 0 0 0 0 0 0 0.2424 7.5085 -1.3694 N 0 0 0 0 0 0 1.4425 7.2916 -0.8351 C 0 0 0 0 0 0 2.6632 8.5444 -0.5939 S 0 0 0 0 0 0 1.8651 9.9089 -1.5122 C 0 0 0 0 0 0 2.6816 11.1999 -1.5769 C 0 0 0 0 0 0 2.3443 12.0770 -2.3677 O 0 0 0 0 0 0 3.7368 11.2828 -0.7474 N 0 0 0 0 0 0 4.6814 12.3291 -0.5653 C 0 0 0 0 0 0 4.4971 13.6511 -1.0350 C 0 0 0 0 0 0 5.4776 14.6350 -0.7997 C 0 0 0 0 0 0 6.6586 14.3219 -0.0861 C 0 0 0 0 0 0 6.8334 13.0031 0.3888 C 0 0 0 0 0 0 5.8539 12.0186 0.1542 C 0 0 0 0 0 0 7.7163 15.3406 0.1787 C 0 0 0 0 0 0 8.7531 15.0986 0.7994 O 0 0 0 0 0 0 7.4223 16.5511 -0.3291 O 0 0 0 0 0 0 8.3389 17.6168 -0.1545 C 0 0 0 0 0 0 0.1388 4.0109 -0.6330 C 0 0 0 0 0 0 0.9258 2.8890 -0.7245 C 0 0 0 0 0 0 0.2170 1.6810 -0.4525 C 0 0 0 0 0 0 -1.1037 1.8951 -0.1577 C 0 0 0 0 0 0 -1.5053 3.5905 -0.2136 S 0 0 0 0 0 0 3.5992 4.4165 -1.6060 H 0 0 0 0 0 0 4.3022 6.0052 -1.3316 H 0 0 0 0 0 0 4.7912 4.6454 -0.3301 H 0 0 0 0 0 0 3.1910 6.1401 0.9177 H 0 0 0 0 0 0 2.5314 4.5455 0.7285 H 0 0 0 0 0 0 1.6628 9.5817 -2.5329 H 0 0 0 0 0 0 0.9024 10.1393 -1.0548 H 0 0 0 0 0 0 3.8941 10.4404 -0.2139 H 0 0 0 0 0 0 3.6080 13.9406 -1.5747 H 0 0 0 0 0 0 5.3055 15.6334 -1.1750 H 0 0 0 0 0 0 7.7265 12.7404 0.9387 H 0 0 0 0 0 0 6.0178 11.0193 0.5302 H 0 0 0 0 0 0 7.9512 18.5212 -0.6231 H 0 0 0 0 0 0 8.4982 17.8225 0.9048 H 0 0 0 0 0 0 9.3007 17.3808 -0.6118 H 0 0 0 0 0 0 1.9735 2.8871 -0.9819 H 0 0 0 0 0 0 0.6939 0.7115 -0.4860 H 0 0 0 0 0 0 -1.8682 1.1691 0.0817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02387386 > 4.15325 > 0.000156482 > 1 > ZINC02387386-2237 $$$$ ZINC02388359 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.5509 8.2326 1.6422 C 0 0 0 0 0 0 0.6368 7.7644 1.0226 O 0 0 0 0 0 0 0.7858 6.4077 0.8207 C 0 0 0 0 0 0 -0.1907 5.4490 1.1885 C 0 0 0 0 0 0 0.0243 4.0787 0.9513 C 0 0 0 0 0 0 1.2161 3.6425 0.3327 C 0 0 0 0 0 0 2.1966 4.5939 -0.0160 C 0 0 0 0 0 0 1.9900 5.9762 0.2181 C 0 0 0 0 0 0 2.9095 6.9505 -0.1117 O 0 0 0 0 0 0 4.1479 6.5485 -0.6775 C 0 0 0 0 0 0 1.4758 2.1854 0.0812 C 0 0 0 0 0 0 2.6143 1.7315 0.1742 O 0 0 0 0 0 0 0.3940 1.4790 -0.2872 N 0 0 0 0 0 0 0.3013 0.0941 -0.5840 C 0 0 0 0 0 0 -0.9365 -0.5440 -0.3587 C 0 0 0 0 0 0 -1.0984 -1.9099 -0.6572 C 0 0 0 0 0 0 -0.0249 -2.6482 -1.1901 C 0 0 0 0 0 0 1.2198 -2.0211 -1.4281 C 0 0 0 0 0 0 1.3708 -0.6483 -1.1379 C 0 0 0 0 0 0 2.3655 -2.7830 -2.0268 C 0 0 0 0 0 0 3.1003 -2.2486 -2.8540 O 0 0 0 0 0 0 2.5283 -4.0117 -1.5131 N 0 0 0 0 0 0 3.4609 -5.0118 -1.8688 C 0 0 0 0 0 0 4.1893 -5.0071 -2.9886 N 0 0 0 0 0 0 5.0132 -6.1293 -3.0917 C 0 0 0 0 0 0 4.8787 -7.0006 -2.0396 C 0 0 0 0 0 0 3.7125 -6.4374 -0.8722 S 0 0 0 0 0 0 -1.4333 7.9863 1.0503 H 0 0 0 0 0 0 -0.6625 7.8265 2.6483 H 0 0 0 0 0 0 -0.5055 9.3181 1.7289 H 0 0 0 0 0 0 -1.1146 5.7415 1.6625 H 0 0 0 0 0 0 -0.7288 3.3704 1.2640 H 0 0 0 0 0 0 3.1079 4.2334 -0.4696 H 0 0 0 0 0 0 4.7626 7.4301 -0.8583 H 0 0 0 0 0 0 4.7016 5.8941 -0.0027 H 0 0 0 0 0 0 4.0045 6.0454 -1.6346 H 0 0 0 0 0 0 -0.4672 1.9987 -0.2943 H 0 0 0 0 0 0 -1.7724 0.0066 0.0478 H 0 0 0 0 0 0 -2.0514 -2.3893 -0.4853 H 0 0 0 0 0 0 -0.1731 -3.6899 -1.4375 H 0 0 0 0 0 0 2.3204 -0.1777 -1.3551 H 0 0 0 0 0 0 1.9155 -4.2371 -0.7493 H 0 0 0 0 0 0 5.6610 -6.2267 -3.9515 H 0 0 0 0 0 0 5.3957 -7.9351 -1.8832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02388359 > 2.31481 > 6.39756e-05 > 1 > ZINC02388359-2238 $$$$ ZINC02389708 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3325 -6.7050 -7.4618 C 0 0 0 0 0 0 -0.1417 -5.7359 -7.4013 C 0 0 0 0 0 0 -0.1493 -4.8041 -8.6251 C 0 0 0 0 0 0 -0.1366 -4.9587 -6.0697 C 0 0 0 0 0 0 1.1543 -4.1628 -5.8247 C 0 0 0 0 0 0 1.1376 -3.5038 -4.5275 N 0 0 0 0 0 0 2.1462 -2.7830 -3.9960 C 0 0 0 0 0 0 2.0429 -2.2293 -2.6939 C 0 0 0 0 0 0 3.0177 -1.4482 -2.1821 N 0 0 0 0 0 0 4.1187 -1.2452 -2.9434 C 0 0 0 0 0 0 5.1690 -0.4445 -2.4505 C 0 0 0 0 0 0 6.3292 -0.2185 -3.2156 C 0 0 0 0 0 0 6.4480 -0.7972 -4.4919 C 0 0 0 0 0 0 5.4052 -1.5972 -4.9972 C 0 0 0 0 0 0 4.2374 -1.8315 -4.2432 C 0 0 0 0 0 0 3.2450 -2.5959 -4.7573 N 0 0 0 0 0 0 0.9548 -2.4928 -1.9530 N 0 0 0 0 0 0 0.7138 -2.3574 -0.2596 S 0 0 0 0 0 0 1.6386 -3.3224 0.3522 O 0 0 0 0 0 0 -0.7405 -2.4865 -0.0905 O 0 0 0 0 0 0 1.2045 -0.6820 0.1513 C 0 0 0 0 0 0 0.3800 0.3928 -0.2345 C 0 0 0 0 0 0 0.7682 1.7133 0.0723 C 0 0 0 0 0 0 1.9743 1.9510 0.7617 C 0 0 0 0 0 0 2.7941 0.8722 1.1491 C 0 0 0 0 0 0 2.4093 -0.4498 0.8450 C 0 0 0 0 0 0 2.3467 3.2186 1.0518 F 0 0 0 0 0 0 -2.2831 -6.1720 -7.4208 H 0 0 0 0 0 0 -1.3196 -7.2894 -8.3825 H 0 0 0 0 0 0 -1.3114 -7.4105 -6.6304 H 0 0 0 0 0 0 0.7676 -6.3379 -7.4436 H 0 0 0 0 0 0 -0.1734 -5.3762 -9.5532 H 0 0 0 0 0 0 -1.0194 -4.1467 -8.6203 H 0 0 0 0 0 0 0.7416 -4.1774 -8.6619 H 0 0 0 0 0 0 -0.2636 -5.6686 -5.2507 H 0 0 0 0 0 0 -0.9995 -4.2920 -6.0335 H 0 0 0 0 0 0 1.2917 -3.4057 -6.5977 H 0 0 0 0 0 0 2.0190 -4.8270 -5.8752 H 0 0 0 0 0 0 0.2287 -3.3906 -4.1093 H 0 0 0 0 0 0 5.0761 -0.0030 -1.4698 H 0 0 0 0 0 0 7.1273 0.3974 -2.8226 H 0 0 0 0 0 0 7.3375 -0.6281 -5.0844 H 0 0 0 0 0 0 5.4915 -2.0416 -5.9774 H 0 0 0 0 0 0 0.4078 -3.2402 -2.3391 H 0 0 0 0 0 0 -0.5407 0.1939 -0.7633 H 0 0 0 0 0 0 0.1453 2.5459 -0.2196 H 0 0 0 0 0 0 3.7166 1.0624 1.6772 H 0 0 0 0 0 0 3.0324 -1.2858 1.1279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02389708 > -11.3604 > 6.75492e-05 > 1 > ZINC02389708-2239 $$$$ ZINC02391614 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.9226 5.2684 0.2789 C 0 0 0 0 0 0 7.2960 3.7912 0.1184 C 0 0 0 0 0 0 6.0994 2.9574 0.0707 N 0 0 0 0 0 0 6.0983 1.6082 -0.0650 C 0 0 0 0 0 0 7.4281 0.6241 -0.2055 S 0 0 0 0 0 0 4.8455 1.0935 -0.0776 N 0 0 0 0 0 0 3.6901 1.8077 0.0239 N 0 0 0 0 0 0 2.5922 1.1395 -0.0099 C 0 0 0 0 0 0 1.2740 1.7863 0.0880 C 0 0 0 0 0 0 0.1098 0.9897 0.0301 C 0 0 0 0 0 0 -1.1659 1.5802 0.1220 C 0 0 0 0 0 0 -1.2947 2.9772 0.2869 C 0 0 0 0 0 0 -0.1353 3.7768 0.3285 C 0 0 0 0 0 0 1.1405 3.1867 0.2352 C 0 0 0 0 0 0 -2.5264 3.5809 0.3514 O 0 0 0 0 0 0 -3.3605 3.3410 1.3945 C 0 0 0 0 0 0 -3.0865 2.6012 2.3423 O 0 0 0 0 0 0 -4.6569 4.0720 1.2770 C 0 0 0 0 0 0 -4.9515 4.9096 0.1744 C 0 0 0 0 0 0 -6.1858 5.5852 0.0941 C 0 0 0 0 0 0 -7.1543 5.4375 1.1169 C 0 0 0 0 0 0 -6.8589 4.6040 2.2123 C 0 0 0 0 0 0 -5.6262 3.9279 2.2945 C 0 0 0 0 0 0 -8.3836 6.0590 1.1193 O 0 0 0 0 0 0 -8.7082 6.9067 0.0275 C 0 0 0 0 0 0 6.3134 5.6169 -0.5557 H 0 0 0 0 0 0 6.3668 5.4395 1.2014 H 0 0 0 0 0 0 7.8186 5.8887 0.3144 H 0 0 0 0 0 0 7.9276 3.4739 0.9499 H 0 0 0 0 0 0 7.8746 3.6500 -0.7961 H 0 0 0 0 0 0 5.1928 3.3954 0.1444 H 0 0 0 0 0 0 4.7552 0.0913 -0.1726 H 0 0 0 0 0 0 2.6156 0.0530 -0.1148 H 0 0 0 0 0 0 0.1847 -0.0821 -0.0852 H 0 0 0 0 0 0 -2.0477 0.9573 0.0750 H 0 0 0 0 0 0 -0.2235 4.8481 0.4376 H 0 0 0 0 0 0 2.0151 3.8199 0.2776 H 0 0 0 0 0 0 -4.2376 5.0461 -0.6248 H 0 0 0 0 0 0 -6.3652 6.2125 -0.7654 H 0 0 0 0 0 0 -7.5891 4.4829 2.9993 H 0 0 0 0 0 0 -5.4285 3.2950 3.1486 H 0 0 0 0 0 0 -8.7169 6.3574 -0.9149 H 0 0 0 0 0 0 -9.7058 7.3195 0.1770 H 0 0 0 0 0 0 -8.0131 7.7441 -0.0474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02391614 > 16.7558 > 5.55384e-05 > 1 > ZINC02391614-2240 $$$$ ZINC02396082 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9058 7.7534 -1.0375 C 0 0 0 0 0 0 1.9237 6.3996 -0.4988 N 0 0 0 0 0 0 2.7035 5.4194 -0.9870 C 0 0 0 0 0 0 3.4422 5.6342 -1.9468 O 0 0 0 0 0 0 2.5568 4.1299 -0.3015 C 0 0 0 0 0 0 3.5977 3.2544 -0.1586 C 0 0 0 0 0 0 3.5613 1.9703 0.4361 N 0 0 0 0 0 0 4.7538 1.3719 0.6798 C 0 0 0 0 0 0 4.9025 0.2941 1.2599 O 0 0 0 0 0 0 5.9697 2.1474 0.1927 C 0 0 1 0 0 0 6.4911 1.5421 -0.5489 H 0 0 0 0 0 0 5.2752 3.5811 -0.6236 S 0 0 0 0 0 0 6.9166 2.5066 1.3564 C 0 0 0 0 0 0 8.1501 3.2820 0.9113 C 0 0 0 0 0 0 9.2041 2.5820 0.2841 C 0 0 0 0 0 0 10.3575 3.2642 -0.1475 C 0 0 0 0 0 0 10.4660 4.6537 0.0462 C 0 0 0 0 0 0 9.4208 5.3579 0.6733 C 0 0 0 0 0 0 8.2644 4.6812 1.1082 C 0 0 0 0 0 0 7.0129 5.5959 1.8743 Cl 0 0 0 0 0 0 2.3442 1.2545 0.6196 C 0 0 0 0 0 0 1.9220 0.8665 1.9098 C 0 0 0 0 0 0 0.7120 0.1668 2.0702 C 0 0 0 0 0 0 -0.0786 -0.1509 0.9488 C 0 0 0 0 0 0 0.3381 0.2248 -0.3524 C 0 0 0 0 0 0 1.5525 0.9219 -0.5028 C 0 0 0 0 0 0 -0.3679 -0.0462 -1.5036 O 0 0 0 0 0 0 -1.6311 -0.6822 -1.3781 C 0 0 0 0 0 0 1.2504 3.8969 0.2357 C 0 0 0 0 0 0 0.1964 3.8064 0.7096 N 0 0 0 0 0 0 2.8948 8.2097 -0.9692 H 0 0 0 0 0 0 1.6048 7.7484 -2.0865 H 0 0 0 0 0 0 1.2029 8.3751 -0.4830 H 0 0 0 0 0 0 1.3070 6.2075 0.2782 H 0 0 0 0 0 0 6.3754 3.0455 2.1335 H 0 0 0 0 0 0 7.2598 1.5891 1.8371 H 0 0 0 0 0 0 9.1323 1.5149 0.1295 H 0 0 0 0 0 0 11.1591 2.7215 -0.6284 H 0 0 0 0 0 0 11.3492 5.1801 -0.2857 H 0 0 0 0 0 0 9.5031 6.4246 0.8218 H 0 0 0 0 0 0 2.5216 1.1020 2.7777 H 0 0 0 0 0 0 0.3871 -0.1268 3.0576 H 0 0 0 0 0 0 -1.0010 -0.6858 1.1143 H 0 0 0 0 0 0 1.8716 1.2041 -1.4959 H 0 0 0 0 0 0 -2.0762 -0.7964 -2.3664 H 0 0 0 0 0 0 -1.5343 -1.6779 -0.9433 H 0 0 0 0 0 0 -2.3183 -0.0881 -0.7738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC02396082 > 10_S_12_8_13_11 > 53.1756 > 6.37917e-05 > 1 > 10_S_12_8_13_11 > 10_S_12_8_13_11 > ZINC02396082-2241 $$$$ ZINC02396704 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.0316 -4.2732 0.0238 C 0 0 0 0 0 0 -6.2665 -4.8866 -0.2450 C 0 0 0 0 0 0 -6.3784 -6.1051 -0.8035 N 0 0 0 0 0 0 -5.2498 -6.7744 -1.1042 C 0 0 0 0 0 0 -3.9685 -6.2519 -0.8742 C 0 0 0 0 0 0 -3.8477 -4.9693 -0.3061 C 0 0 0 0 0 0 -2.4904 -4.3876 -0.0332 C 0 0 0 0 0 0 -1.5110 -5.1020 0.1804 O 0 0 0 0 0 0 -2.4078 -3.0533 -0.1082 N 0 0 0 0 0 0 -1.1969 -2.3951 0.0877 N 0 0 0 0 0 0 -1.0803 -1.0133 0.0076 C 0 0 0 0 0 0 0.0361 -0.2567 0.1633 C 0 0 0 0 0 0 -0.0630 1.1975 0.0367 C 0 0 0 0 0 0 -1.1072 1.8049 -0.1982 O 0 0 0 0 0 0 1.0674 1.8907 0.1843 N 0 0 0 0 0 0 2.3069 1.4253 0.4518 C 0 0 0 0 0 0 3.5207 2.5693 0.5499 S 0 0 0 0 0 0 2.4132 0.0581 0.6066 N 0 0 0 0 0 0 1.3694 -0.8170 0.4550 C 0 0 0 0 0 0 1.5433 -2.0372 0.5568 O 0 0 0 0 0 0 3.7382 -0.5377 0.9390 C 0 0 0 0 0 0 4.5387 -0.9170 -0.3256 C 0 0 0 0 0 0 5.8948 -1.5134 0.0044 C 0 0 0 0 0 0 6.1368 -2.8338 -0.1047 C 0 0 0 0 0 0 7.4819 -3.4801 0.1761 C 0 0 0 0 0 0 8.6226 -2.4506 0.2437 C 0 0 0 0 0 0 8.2045 -1.2153 1.0511 C 0 0 0 0 0 0 6.9765 -0.5267 0.4289 C 0 0 0 0 0 0 -5.0136 -3.3019 0.4944 H 0 0 0 0 0 0 -7.1912 -4.3844 -0.0017 H 0 0 0 0 0 0 -5.3727 -7.7546 -1.5408 H 0 0 0 0 0 0 -3.0881 -6.8278 -1.1243 H 0 0 0 0 0 0 -3.2117 -2.4892 -0.3369 H 0 0 0 0 0 0 -0.3872 -2.9918 0.2744 H 0 0 0 0 0 0 -2.0252 -0.5303 -0.2056 H 0 0 0 0 0 0 0.9866 2.8905 0.0814 H 0 0 0 0 0 0 4.3271 0.1115 1.5859 H 0 0 0 0 0 0 3.6282 -1.4273 1.5629 H 0 0 0 0 0 0 3.9700 -1.6364 -0.9167 H 0 0 0 0 0 0 4.6931 -0.0487 -0.9674 H 0 0 0 0 0 0 5.3400 -3.5032 -0.3968 H 0 0 0 0 0 0 7.6947 -4.2193 -0.5968 H 0 0 0 0 0 0 7.4048 -4.0214 1.1196 H 0 0 0 0 0 0 8.8964 -2.1421 -0.7663 H 0 0 0 0 0 0 9.5128 -2.9071 0.6781 H 0 0 0 0 0 0 9.0319 -0.5083 1.1208 H 0 0 0 0 0 0 7.9717 -1.5179 2.0731 H 0 0 0 0 0 0 7.2758 0.0401 -0.4535 H 0 0 0 0 0 0 6.5721 0.1961 1.1373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02396704 > -25.5631 > 0.000108606 > 1 > ZINC02396704-2242 $$$$ ZINC02400852 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.2923 14.9511 -3.2111 C 0 0 0 0 0 0 -7.4248 15.8860 -2.3501 C 0 0 0 0 0 0 -7.9338 17.3333 -2.4425 C 0 0 0 0 0 0 -7.3276 15.4290 -0.8787 C 0 0 0 0 0 0 -6.6433 14.1130 -0.6943 C 0 0 0 0 0 0 -5.3113 13.9954 -0.6628 N 0 0 0 0 0 0 -4.9014 12.6792 -0.5034 N 0 0 0 0 0 0 -5.9383 11.8363 -0.4264 C 0 0 0 0 0 0 -7.5187 12.5927 -0.5449 S 0 0 0 0 0 0 -5.8179 10.4334 -0.2694 N 0 0 0 0 0 0 -4.7119 9.6846 -0.1362 C 0 0 0 0 0 0 -3.5623 10.1179 -0.1172 O 0 0 0 0 0 0 -4.9578 8.1833 0.0039 C 0 0 0 0 0 0 -3.6538 7.3623 0.0834 C 0 0 0 0 0 0 -3.8983 5.8553 0.1006 C 0 0 0 0 0 0 -5.0467 5.4192 0.1649 O 0 0 0 0 0 0 -2.7958 5.0923 0.0280 N 0 0 0 0 0 0 -2.6865 3.6721 0.0023 C 0 0 0 0 0 0 -3.6407 2.8424 0.6400 C 0 0 0 0 0 0 -3.4943 1.4439 0.6361 C 0 0 0 0 0 0 -2.3864 0.8534 0.0050 C 0 0 0 0 0 0 -1.4193 1.6615 -0.6239 C 0 0 0 0 0 0 -1.5608 3.0757 -0.6296 C 0 0 0 0 0 0 -0.5698 3.8545 -1.2782 C 0 0 0 0 0 0 0.5356 3.2408 -1.8986 C 0 0 0 0 0 0 0.6669 1.8408 -1.8825 C 0 0 0 0 0 0 -0.3099 1.0529 -1.2472 C 0 0 0 0 0 0 -8.3524 15.3091 -4.2395 H 0 0 0 0 0 0 -7.8780 13.9434 -3.2502 H 0 0 0 0 0 0 -9.3097 14.8809 -2.8250 H 0 0 0 0 0 0 -6.4146 15.8753 -2.7641 H 0 0 0 0 0 0 -7.2902 18.0148 -1.8848 H 0 0 0 0 0 0 -7.9521 17.6795 -3.4766 H 0 0 0 0 0 0 -8.9441 17.4279 -2.0429 H 0 0 0 0 0 0 -8.3209 15.3715 -0.4331 H 0 0 0 0 0 0 -6.7763 16.1697 -0.2977 H 0 0 0 0 0 0 -6.6890 9.9311 -0.2555 H 0 0 0 0 0 0 -5.5503 7.8503 -0.8497 H 0 0 0 0 0 0 -5.5582 8.0068 0.8975 H 0 0 0 0 0 0 -3.0973 7.6371 0.9805 H 0 0 0 0 0 0 -3.0170 7.5982 -0.7706 H 0 0 0 0 0 0 -1.9301 5.5915 -0.0930 H 0 0 0 0 0 0 -4.4944 3.2635 1.1501 H 0 0 0 0 0 0 -4.2330 0.8248 1.1237 H 0 0 0 0 0 0 -2.2821 -0.2219 0.0095 H 0 0 0 0 0 0 -0.6388 4.9299 -1.3225 H 0 0 0 0 0 0 1.2833 3.8458 -2.3911 H 0 0 0 0 0 0 1.5146 1.3704 -2.3596 H 0 0 0 0 0 0 -0.2034 -0.0222 -1.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02400852 > -21.0072 > 0.000133306 > 1 > ZINC02400852-2243 $$$$ ZINC02400928 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7497 17.6462 -3.5446 C 0 0 0 0 0 0 -3.0641 16.9236 -3.2139 C 0 0 0 0 0 0 -3.9697 16.7970 -4.4480 C 0 0 0 0 0 0 -2.8082 15.5685 -2.5687 C 0 0 0 0 0 0 -3.2504 15.3163 -1.2537 C 0 0 0 0 0 0 -3.0174 14.0665 -0.6479 C 0 0 0 0 0 0 -2.3303 13.0478 -1.3504 C 0 0 0 0 0 0 -1.8974 13.3010 -2.6691 C 0 0 0 0 0 0 -2.1310 14.5510 -3.2732 C 0 0 0 0 0 0 -2.0664 11.7557 -0.8197 N 0 0 0 0 0 0 -2.1392 11.3027 0.4444 C 0 0 0 0 0 0 -2.4639 11.9838 1.4133 O 0 0 0 0 0 0 -1.7797 9.8327 0.6641 C 0 0 0 0 0 0 -1.0970 8.9791 -0.8020 S 0 0 0 0 0 0 -0.8175 7.3861 -0.0956 C 0 0 0 0 0 0 -1.1514 7.0416 1.1474 N 0 0 0 0 0 0 -0.7676 5.7283 1.2793 N 0 0 0 0 0 0 -0.2412 5.3752 0.1021 C 0 0 0 0 0 0 -0.2351 6.3904 -0.7914 N 0 0 0 0 0 0 0.2752 6.4182 -2.1533 C 0 0 0 0 0 0 0.2686 4.0300 -0.1433 C 0 0 0 0 0 0 -0.1214 3.3058 -1.2911 C 0 0 0 0 0 0 0.3868 2.0117 -1.5170 C 0 0 0 0 0 0 1.2824 1.4351 -0.5960 C 0 0 0 0 0 0 1.6665 2.1496 0.5557 C 0 0 0 0 0 0 1.1592 3.4440 0.7809 C 0 0 0 0 0 0 2.5145 1.5993 1.4340 N 0 0 0 0 0 0 -1.1587 17.0963 -4.2770 H 0 0 0 0 0 0 -1.9390 18.6398 -3.9513 H 0 0 0 0 0 0 -1.1382 17.7685 -2.6499 H 0 0 0 0 0 0 -3.5955 17.5412 -2.4881 H 0 0 0 0 0 0 -4.9169 16.3234 -4.1877 H 0 0 0 0 0 0 -4.1971 17.7759 -4.8705 H 0 0 0 0 0 0 -3.5045 16.1988 -5.2315 H 0 0 0 0 0 0 -3.7745 16.0794 -0.6971 H 0 0 0 0 0 0 -3.3829 13.9146 0.3563 H 0 0 0 0 0 0 -1.3761 12.5396 -3.2303 H 0 0 0 0 0 0 -1.7871 14.7261 -4.2818 H 0 0 0 0 0 0 -1.7299 11.0648 -1.4741 H 0 0 0 0 0 0 -2.6772 9.3119 0.9995 H 0 0 0 0 0 0 -1.0565 9.7781 1.4788 H 0 0 0 0 0 0 -0.5364 6.2178 -2.8527 H 0 0 0 0 0 0 0.7049 7.3952 -2.3752 H 0 0 0 0 0 0 1.0575 5.6701 -2.2823 H 0 0 0 0 0 0 -0.8163 3.7387 -1.9959 H 0 0 0 0 0 0 0.0883 1.4577 -2.3950 H 0 0 0 0 0 0 1.6663 0.4423 -0.7813 H 0 0 0 0 0 0 1.4460 4.0017 1.6612 H 0 0 0 0 0 0 2.7431 0.6174 1.3763 H 0 0 0 0 0 0 2.6507 2.0226 2.3411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02400928 > -12.72 > 0.000114318 > 1 > ZINC02400928-2244 $$$$ ZINC02402376 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7183 9.2287 0.1634 C 0 0 0 0 0 0 1.1579 7.8164 0.1412 C 0 0 0 0 0 0 -0.1811 7.6211 0.2137 C 0 0 0 0 0 0 -0.7910 6.2906 0.1948 C 0 0 0 0 0 0 -2.0085 6.1213 0.2570 O 0 0 0 0 0 0 0.1051 5.2719 0.1064 N 0 0 0 0 0 0 -0.1305 3.8819 0.0324 C 0 0 0 0 0 0 -1.3394 3.1562 0.0438 C 0 0 0 0 0 0 -1.2685 1.7488 -0.0530 C 0 0 0 0 0 0 -0.0167 1.0964 -0.1598 C 0 0 0 0 0 0 1.1849 1.8392 -0.1677 C 0 0 0 0 0 0 1.1036 3.2411 -0.0687 C 0 0 0 0 0 0 2.0884 4.1583 -0.0432 N 0 0 0 0 0 0 1.4998 5.4249 0.0405 C 0 0 0 0 0 0 2.0495 6.6630 0.0423 C 0 0 0 0 0 0 3.4575 6.8775 -0.0753 C 0 0 0 0 0 0 4.5989 7.0381 -0.1935 N 0 0 0 0 0 0 3.5089 3.8086 0.0014 C 0 0 0 0 0 0 4.1367 3.7117 -1.4025 C 0 0 1 0 0 0 3.7422 4.4898 -2.0584 H 0 0 0 0 0 0 5.6695 3.7787 -1.3779 C 0 0 0 0 0 0 6.2088 3.5176 -2.7112 N 0 0 0 0 0 0 7.4837 3.2291 -3.0299 C 0 0 0 0 0 0 8.4783 3.0406 -2.0435 C 0 0 0 0 0 0 9.8018 2.7401 -2.4204 C 0 0 0 0 0 0 10.1395 2.6264 -3.7810 C 0 0 0 0 0 0 9.1539 2.8140 -4.7668 C 0 0 0 0 0 0 7.8299 3.1150 -4.3923 C 0 0 0 0 0 0 11.4112 2.3373 -4.1415 F 0 0 0 0 0 0 3.9020 2.4367 -1.9537 O 0 0 0 0 0 0 2.2599 9.4388 -0.7599 H 0 0 0 0 0 0 0.9320 9.9777 0.2669 H 0 0 0 0 0 0 2.4084 9.3530 0.9990 H 0 0 0 0 0 0 -0.8456 8.4689 0.2867 H 0 0 0 0 0 0 -2.2971 3.6499 0.1214 H 0 0 0 0 0 0 -2.1787 1.1662 -0.0496 H 0 0 0 0 0 0 0.0224 0.0199 -0.2405 H 0 0 0 0 0 0 2.1367 1.3378 -0.2617 H 0 0 0 0 0 0 4.0387 4.5462 0.6010 H 0 0 0 0 0 0 3.6503 2.8709 0.5401 H 0 0 0 0 0 0 6.0008 4.7616 -1.0374 H 0 0 0 0 0 0 6.0556 3.0474 -0.6658 H 0 0 0 0 0 0 5.6296 3.8527 -3.4717 H 0 0 0 0 0 0 8.2494 3.1266 -0.9925 H 0 0 0 0 0 0 10.5618 2.5973 -1.6671 H 0 0 0 0 0 0 9.4176 2.7257 -5.8099 H 0 0 0 0 0 0 7.0872 3.2535 -5.1641 H 0 0 0 0 0 0 4.7027 2.2459 -2.4337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02402376 > 19_R_30_18_21_20 > 68.5433 > 5.94377e-05 > 1 > 19_R_30_18_21_20 > 19_R_30_18_21_20 > ZINC02402376-2245 $$$$ ZINC02402377 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7435 4.5471 4.0305 C 0 0 0 0 0 0 0.8711 3.3060 4.1189 C 0 0 0 0 0 0 -0.0269 3.1838 5.1262 C 0 0 0 0 0 0 -0.9015 2.0194 5.2715 C 0 0 0 0 0 0 -1.7144 1.9138 6.1899 O 0 0 0 0 0 0 -0.7282 1.0727 4.3113 N 0 0 0 0 0 0 -1.4152 -0.1475 4.1298 C 0 0 0 0 0 0 -2.4534 -0.7350 4.8815 C 0 0 0 0 0 0 -2.9617 -1.9800 4.4497 C 0 0 0 0 0 0 -2.4391 -2.6106 3.2951 C 0 0 0 0 0 0 -1.3980 -2.0086 2.5535 C 0 0 0 0 0 0 -0.8974 -0.7681 2.9943 C 0 0 0 0 0 0 0.0800 -0.0048 2.4722 N 0 0 0 0 0 0 0.1949 1.1500 3.2556 C 0 0 0 0 0 0 0.9892 2.2406 3.1257 C 0 0 0 0 0 0 1.9155 2.3940 2.0479 C 0 0 0 0 0 0 2.6532 2.4973 1.1576 N 0 0 0 0 0 0 0.8594 -0.3865 1.2946 C 0 0 0 0 0 0 0.1533 -0.0207 -0.0269 C 0 0 2 0 0 0 -0.8802 -0.3714 -0.0052 H 0 0 0 0 0 0 0.8746 -0.6243 -1.2419 C 0 0 0 0 0 0 0.2611 -0.1416 -2.4664 N 0 0 0 0 0 0 0.5407 -0.4910 -3.7331 C 0 0 0 0 0 0 1.4644 -1.5171 -4.0321 C 0 0 0 0 0 0 1.7346 -1.8574 -5.3720 C 0 0 0 0 0 0 1.0848 -1.1759 -6.4173 C 0 0 0 0 0 0 0.1645 -0.1532 -6.1241 C 0 0 0 0 0 0 -0.1069 0.1886 -4.7849 C 0 0 0 0 0 0 1.3451 -1.5043 -7.7039 F 0 0 0 0 0 0 0.1550 1.3847 -0.2140 O 0 0 0 0 0 0 1.5551 5.0791 3.0969 H 0 0 0 0 0 0 1.5536 5.2385 4.8525 H 0 0 0 0 0 0 2.7994 4.2753 4.0607 H 0 0 0 0 0 0 -0.1201 3.9680 5.8623 H 0 0 0 0 0 0 -2.8581 -0.2559 5.7612 H 0 0 0 0 0 0 -3.7589 -2.4528 5.0058 H 0 0 0 0 0 0 -2.8417 -3.5614 2.9770 H 0 0 0 0 0 0 -1.0087 -2.4953 1.6725 H 0 0 0 0 0 0 1.0014 -1.4673 1.3259 H 0 0 0 0 0 0 1.8699 0.0135 1.3346 H 0 0 0 0 0 0 1.9317 -0.3529 -1.2387 H 0 0 0 0 0 0 0.8181 -1.7132 -1.2047 H 0 0 0 0 0 0 -0.3164 0.6782 -2.3031 H 0 0 0 0 0 0 1.9750 -2.0520 -3.2462 H 0 0 0 0 0 0 2.4405 -2.6409 -5.6020 H 0 0 0 0 0 0 -0.3320 0.3674 -6.9290 H 0 0 0 0 0 0 -0.8164 0.9755 -4.5755 H 0 0 0 0 0 0 1.0569 1.6757 -0.2851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02402377 > 19_S_30_18_21_20 > 68.5172 > 0.000101636 > 1 > 19_S_30_18_21_20 > 19_S_30_18_21_20 > ZINC02402377-2246 $$$$ ZINC02402679 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.0399 4.0162 -6.4515 C 0 0 0 0 0 0 -4.5708 3.8013 -5.1289 O 0 0 0 0 0 0 -3.4580 3.0082 -4.9510 C 0 0 0 0 0 0 -2.7473 2.3882 -6.0057 C 0 0 0 0 0 0 -1.6191 1.5920 -5.7342 C 0 0 0 0 0 0 -1.1765 1.3983 -4.4036 C 0 0 0 0 0 0 -1.8814 2.0155 -3.3472 C 0 0 0 0 0 0 -3.0161 2.8145 -3.6279 C 0 0 0 0 0 0 -1.3730 1.7703 -2.0434 N 0 0 0 0 0 0 -1.7770 2.2048 -0.8386 C 0 0 0 0 0 0 -2.7360 2.9488 -0.6509 O 0 0 0 0 0 0 -0.9726 1.7243 0.3669 C 0 0 0 0 0 0 0.4864 0.7055 -0.0408 S 0 0 0 0 0 0 1.1483 0.3740 1.5744 C 0 0 0 0 0 0 0.4853 0.8386 2.6211 N 0 0 0 0 0 0 0.7953 0.8509 5.7262 H 0 0 0 0 0 0 1.0073 0.5774 3.8211 C 0 0 0 0 0 0 0.3554 1.0478 4.9176 O 0 0 0 0 0 0 2.1890 -0.1537 3.9672 C 0 0 0 0 0 0 2.8067 -0.6012 2.7849 C 0 0 0 0 0 0 2.2706 -0.3228 1.5849 N 0 0 0 0 0 0 4.0597 -1.3896 2.7827 C 0 0 0 0 0 0 4.3936 -2.2331 3.8687 C 0 0 0 0 0 0 5.5917 -2.9752 3.8736 C 0 0 0 0 0 0 6.4800 -2.8845 2.7866 C 0 0 0 0 0 0 6.1653 -2.0535 1.6963 C 0 0 0 0 0 0 4.9654 -1.3149 1.6979 C 0 0 0 0 0 0 -0.0801 0.6312 -4.0612 O 0 0 0 0 0 0 0.6510 -0.0022 -5.1005 C 0 0 0 0 0 0 -5.9190 4.6599 -6.4204 H 0 0 0 0 0 0 -4.2883 4.5146 -7.0650 H 0 0 0 0 0 0 -5.3341 3.0797 -6.9272 H 0 0 0 0 0 0 -3.0476 2.5073 -7.0350 H 0 0 0 0 0 0 -1.1096 1.1393 -6.5700 H 0 0 0 0 0 0 -3.5744 3.2964 -2.8408 H 0 0 0 0 0 0 -0.5592 1.1688 -2.0233 H 0 0 0 0 0 0 -0.6491 2.5985 0.9325 H 0 0 0 0 0 0 -1.6375 1.1530 1.0151 H 0 0 0 0 0 0 2.6236 -0.3575 4.9327 H 0 0 0 0 0 0 3.7187 -2.3266 4.7058 H 0 0 0 0 0 0 5.8274 -3.6176 4.7100 H 0 0 0 0 0 0 7.3987 -3.4536 2.7868 H 0 0 0 0 0 0 6.8414 -1.9819 0.8565 H 0 0 0 0 0 0 4.7323 -0.6803 0.8545 H 0 0 0 0 0 0 0.0288 -0.7074 -5.6533 H 0 0 0 0 0 0 1.0750 0.7273 -5.7918 H 0 0 0 0 0 0 1.4784 -0.5637 -4.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02402679 > -137.968 > 0.000135957 > 1 > ZINC02402679-2247 $$$$ ZINC02405214 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3967 9.8551 -7.5483 C 0 0 0 0 0 0 1.1180 9.0483 -7.2921 C 0 0 0 0 0 0 1.1423 8.3160 -5.9439 C 0 0 0 0 0 0 -0.1414 7.5134 -5.6990 C 0 0 0 0 0 0 -0.1059 6.8287 -4.4164 N 0 0 0 0 0 0 -1.1003 6.0842 -3.8910 C 0 0 0 0 0 0 -0.9792 5.5081 -2.6001 C 0 0 0 0 0 0 -1.9404 4.7058 -2.0964 N 0 0 0 0 0 0 -3.0455 4.5029 -2.8511 C 0 0 0 0 0 0 -4.0823 3.6820 -2.3626 C 0 0 0 0 0 0 -5.2459 3.4554 -3.1221 C 0 0 0 0 0 0 -5.3815 4.0532 -4.3880 C 0 0 0 0 0 0 -4.3522 4.8736 -4.8884 C 0 0 0 0 0 0 -3.1814 5.1097 -4.1396 C 0 0 0 0 0 0 -2.2022 5.8954 -4.6478 N 0 0 0 0 0 0 0.1100 5.7720 -1.8603 N 0 0 0 0 0 0 0.3900 5.5452 -0.1820 S 0 0 0 0 0 0 -0.5671 6.4242 0.5048 O 0 0 0 0 0 0 1.8396 5.7338 -0.0291 O 0 0 0 0 0 0 -0.0133 3.8297 0.1282 C 0 0 0 0 0 0 0.9047 2.8250 -0.2351 C 0 0 0 0 0 0 0.5775 1.4716 -0.0147 C 0 0 0 0 0 0 -0.6657 1.1353 0.5601 C 0 0 0 0 0 0 -1.5785 2.1476 0.9204 C 0 0 0 0 0 0 -1.2494 3.4993 0.7147 C 0 0 0 0 0 0 -3.1059 1.7281 1.6017 Cl 0 0 0 0 0 0 2.5456 10.6149 -6.7803 H 0 0 0 0 0 0 3.2763 9.2106 -7.5577 H 0 0 0 0 0 0 2.3490 10.3637 -8.5116 H 0 0 0 0 0 0 0.9802 8.3265 -8.0983 H 0 0 0 0 0 0 0.2572 9.7175 -7.3288 H 0 0 0 0 0 0 1.2775 9.0435 -5.1419 H 0 0 0 0 0 0 2.0053 7.6494 -5.9127 H 0 0 0 0 0 0 -0.2832 6.7774 -6.4924 H 0 0 0 0 0 0 -1.0086 8.1758 -5.7246 H 0 0 0 0 0 0 0.8048 6.7320 -3.9983 H 0 0 0 0 0 0 -3.9789 3.2267 -1.3886 H 0 0 0 0 0 0 -6.0340 2.8253 -2.7314 H 0 0 0 0 0 0 -6.2741 3.8838 -4.9755 H 0 0 0 0 0 0 -4.4520 5.3334 -5.8601 H 0 0 0 0 0 0 0.6421 6.5414 -2.2232 H 0 0 0 0 0 0 1.8492 3.1026 -0.6810 H 0 0 0 0 0 0 1.2750 0.6937 -0.2903 H 0 0 0 0 0 0 -0.9236 0.0986 0.7232 H 0 0 0 0 0 0 -1.9451 4.2829 0.9769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC02405214 > -24.007 > 5.99944e-05 > 1 > ZINC02405214-2248 $$$$ ZINC02405397 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0263 6.6381 -10.6647 C 0 0 0 0 0 0 -1.9439 5.6199 -9.5263 C 0 0 0 0 0 0 -1.8113 6.3282 -8.3027 O 0 0 0 0 0 0 -1.7295 5.6056 -7.1326 C 0 0 0 0 0 0 -1.6141 6.3402 -5.9372 C 0 0 0 0 0 0 -1.5247 5.6898 -4.6920 C 0 0 0 0 0 0 -1.5573 4.2774 -4.6216 C 0 0 0 0 0 0 -1.6599 3.5377 -5.8181 C 0 0 0 0 0 0 -1.7498 4.1914 -7.0623 C 0 0 0 0 0 0 -1.4500 3.5455 -3.4077 N 0 0 0 0 0 0 -1.6898 3.9447 -2.1455 C 0 0 0 0 0 0 -2.1008 5.0652 -1.8460 O 0 0 0 0 0 0 -1.4519 2.9120 -1.1356 C 0 0 0 0 0 0 -0.9160 1.7002 -1.3834 C 0 0 0 0 0 0 -0.6921 0.7036 -0.2630 C 0 0 0 0 0 0 -1.1020 1.1734 1.1414 C 0 0 0 0 0 0 -0.9495 0.3933 2.0798 O 0 0 0 0 0 0 -1.6205 2.4248 1.2803 N 0 0 0 0 0 0 -1.8032 3.2638 0.1566 N 0 0 0 0 0 0 -2.0453 2.9727 2.5256 C 0 0 0 0 0 0 -1.2161 2.9209 3.6709 C 0 0 0 0 0 0 -1.6398 3.4972 4.8845 C 0 0 0 0 0 0 -2.8903 4.1374 4.9621 C 0 0 0 0 0 0 -3.7177 4.2031 3.8257 C 0 0 0 0 0 0 -3.2965 3.6270 2.6110 C 0 0 0 0 0 0 -3.4610 4.9172 6.6002 Br 0 0 0 0 0 0 -2.8835 7.2991 -10.5346 H 0 0 0 0 0 0 -1.1292 7.2565 -10.6999 H 0 0 0 0 0 0 -2.1293 6.1400 -11.6287 H 0 0 0 0 0 0 -1.0856 4.9645 -9.6820 H 0 0 0 0 0 0 -2.8468 5.0072 -9.5162 H 0 0 0 0 0 0 -1.5917 7.4193 -5.9771 H 0 0 0 0 0 0 -1.4242 6.2988 -3.8062 H 0 0 0 0 0 0 -1.6786 2.4581 -5.7960 H 0 0 0 0 0 0 -1.8332 3.5840 -7.9500 H 0 0 0 0 0 0 -1.2120 2.5740 -3.5033 H 0 0 0 0 0 0 -0.6093 1.3773 -2.3663 H 0 0 0 0 0 0 -1.2425 -0.2092 -0.4903 H 0 0 0 0 0 0 0.3650 0.4399 -0.2360 H 0 0 0 0 0 0 -2.1035 4.2205 0.3078 H 0 0 0 0 0 0 -0.2525 2.4340 3.6250 H 0 0 0 0 0 0 -1.0059 3.4483 5.7574 H 0 0 0 0 0 0 -4.6772 4.6947 3.8896 H 0 0 0 0 0 0 -3.9472 3.6775 1.7501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02405397 > 14.8733 > 6.67469e-05 > 1 > ZINC02405397-2249 $$$$ ZINC02406026 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 7.3935 0.5049 -1.1219 C 0 0 0 0 0 0 6.7419 0.4193 0.2715 C 0 0 0 0 0 0 4.4649 -0.2588 -0.5282 C 0 0 0 0 0 0 2.9696 -0.1630 -0.1555 C 0 0 0 0 0 0 2.5197 1.2695 -0.0799 C 0 0 0 0 0 0 3.4357 2.2860 0.0218 C 0 0 0 0 0 0 2.6705 3.8514 0.1108 S 0 0 0 0 0 0 1.0887 3.1255 0.0199 C 0 0 0 0 0 0 1.1760 1.7611 -0.0715 C 0 0 0 0 0 0 -0.1075 1.0068 -0.1439 C 0 0 0 0 0 0 -0.1356 -0.2241 -0.2164 O 0 0 0 0 0 0 -1.2219 1.7811 -0.1187 N 0 0 0 0 0 0 -1.1544 3.2030 -0.0334 C 0 0 0 0 0 0 -0.0504 3.8972 0.0424 N 0 0 0 0 0 0 -2.5180 3.8991 -0.0364 C 0 0 0 0 0 0 -2.3920 5.3116 0.0930 O 0 0 0 0 0 0 -3.5394 6.0731 0.1027 C 0 0 0 0 0 0 -4.8500 5.5501 -0.0161 C 0 0 0 0 0 0 -5.9644 6.4115 0.0053 C 0 0 0 0 0 0 -5.8057 7.8077 0.1430 C 0 0 0 0 0 0 -4.4960 8.3211 0.2600 C 0 0 0 0 0 0 -3.3788 7.4644 0.2405 C 0 0 0 0 0 0 -6.9763 8.7054 0.1631 C 0 0 0 0 0 0 -6.9596 9.9332 -0.5373 C 0 0 0 0 0 0 -8.0760 10.7920 -0.5207 C 0 0 0 0 0 0 -9.2293 10.4334 0.2009 C 0 0 0 0 0 0 -9.2616 9.2152 0.9038 C 0 0 0 0 0 0 -8.1428 8.3596 0.8829 C 0 0 0 0 0 0 -2.4606 1.1223 -0.1871 N 0 0 0 0 0 0 4.9197 2.1151 0.0290 C 0 0 0 0 0 0 8.4609 0.2886 -1.0518 H 0 0 0 0 0 0 6.9742 -0.2183 -1.8222 H 0 0 0 0 0 0 7.3052 1.4968 -1.5655 H 0 0 0 0 0 0 7.2407 1.1141 0.9500 H 0 0 0 0 0 0 6.9161 -0.5754 0.6858 H 0 0 0 0 0 0 4.5905 -0.0249 -1.5872 H 0 0 0 0 0 0 4.8095 -1.2849 -0.3891 H 0 0 0 0 0 0 2.3808 -0.7148 -0.8907 H 0 0 0 0 0 0 2.7871 -0.6556 0.8009 H 0 0 0 0 0 0 -3.0297 3.6655 -0.9716 H 0 0 0 0 0 0 -3.1149 3.5175 0.7935 H 0 0 0 0 0 0 -5.0337 4.4931 -0.1279 H 0 0 0 0 0 0 -6.9551 5.9930 -0.0968 H 0 0 0 0 0 0 -4.3422 9.3840 0.3761 H 0 0 0 0 0 0 -2.3862 7.8800 0.3342 H 0 0 0 0 0 0 -6.0856 10.2195 -1.1037 H 0 0 0 0 0 0 -8.0476 11.7256 -1.0638 H 0 0 0 0 0 0 -10.0866 11.0912 0.2153 H 0 0 0 0 0 0 -10.1443 8.9373 1.4615 H 0 0 0 0 0 0 -8.1809 7.4325 1.4358 H 0 0 0 0 0 0 -2.3168 0.2432 -0.6855 H 0 0 0 0 0 0 -2.7582 0.8801 0.7564 H 0 0 0 0 0 0 5.3146 2.4448 -0.9327 H 0 0 0 0 0 0 5.3659 2.7547 0.7925 H 0 0 0 0 0 0 5.2789 0.6916 0.2835 N 0 3 2 0 0 0 4.9845 0.5320 1.2377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02406026 > 55_R_30_3_2_56 > 62.9571 > 5.67868e-05 > 1 > 55_R_30_3_2_56 > 55_R_30_3_2_56 > ZINC02406026-2250 $$$$ ZINC02406814 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.4879 1.8184 0.4452 C 0 0 0 0 0 0 0.7209 2.1124 1.6033 O 0 0 0 0 0 0 -0.1197 3.2040 1.5736 C 0 0 0 0 0 0 -0.8929 3.4362 2.7263 C 0 0 0 0 0 0 -1.7755 4.5328 2.8029 C 0 0 0 0 0 0 -1.9018 5.3931 1.6896 C 0 0 0 0 0 0 -1.1413 5.1850 0.5242 C 0 0 0 0 0 0 -0.2450 4.0881 0.4727 C 0 0 0 0 0 0 -1.3312 6.0852 -0.5016 O 0 0 0 0 0 0 -0.6140 5.8888 -1.7116 C 0 0 0 0 0 0 -2.5935 4.7450 4.0437 C 0 0 0 0 0 0 -2.9653 3.7756 4.7039 O 0 0 0 0 0 0 -2.7676 6.0384 4.3637 N 0 0 0 0 0 0 -3.4608 6.6631 5.3586 C 0 0 0 0 0 0 -4.2729 5.9918 6.1651 N 0 0 0 0 0 0 -4.9341 6.6789 7.1130 C 0 0 0 0 0 0 -4.7901 8.0676 7.2438 C 0 0 0 0 0 0 -3.9125 8.6812 6.3365 C 0 0 0 0 0 0 -3.2589 7.9767 5.3937 N 0 0 0 0 0 0 -3.6530 10.1765 6.3640 C 0 0 0 0 0 0 -3.9654 10.7880 7.7429 C 0 0 2 0 0 0 -3.2275 10.3831 8.4383 H 0 0 0 0 0 0 -5.3463 10.3507 8.2711 C 0 0 0 0 0 0 -5.5157 8.8297 8.2874 C 0 0 0 0 0 0 -6.2458 8.3123 9.1275 O 0 0 0 0 0 0 -3.8075 12.3027 7.7412 C 0 0 0 0 0 0 -4.6926 13.1173 6.9998 C 0 0 0 0 0 0 -4.5389 14.5176 7.0015 C 0 0 0 0 0 0 -3.5000 15.1120 7.7432 C 0 0 0 0 0 0 -2.6147 14.3064 8.4834 C 0 0 0 0 0 0 -2.7679 12.9064 8.4824 C 0 0 0 0 0 0 -1.3411 15.0325 9.3910 Cl 0 0 0 0 0 0 2.0788 0.9203 0.6245 H 0 0 0 0 0 0 2.1811 2.6272 0.2105 H 0 0 0 0 0 0 0.8492 1.6254 -0.4178 H 0 0 0 0 0 0 -0.8055 2.7602 3.5661 H 0 0 0 0 0 0 -2.5970 6.2201 1.7072 H 0 0 0 0 0 0 0.3436 3.9211 -0.4135 H 0 0 0 0 0 0 0.4630 5.9541 -1.5516 H 0 0 0 0 0 0 -0.8556 4.9275 -2.1671 H 0 0 0 0 0 0 -0.8886 6.6679 -2.4227 H 0 0 0 0 0 0 -2.2899 6.6807 3.7590 H 0 0 0 0 0 0 -5.5835 6.1082 7.7611 H 0 0 0 0 0 0 -2.6149 10.3745 6.0928 H 0 0 0 0 0 0 -4.2716 10.6335 5.5913 H 0 0 0 0 0 0 -5.4945 10.7271 9.2839 H 0 0 0 0 0 0 -6.1450 10.7707 7.6605 H 0 0 0 0 0 0 -5.4951 12.6767 6.4254 H 0 0 0 0 0 0 -5.2181 15.1376 6.4343 H 0 0 0 0 0 0 -3.3801 16.1856 7.7464 H 0 0 0 0 0 0 -2.0786 12.3047 9.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 M END > ZINC02406814 > 21_R_26_23_20_22 > -83.3018 > 0.000129055 > 1 > 21_R_26_23_20_22 > 21_R_26_23_20_22 > ZINC02406814-2251 $$$$ ZINC02408254 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9414 -5.2406 2.8989 C 0 0 0 0 0 0 -0.2481 -4.6616 2.3833 O 0 0 0 0 0 0 -0.3053 -3.2910 2.2544 C 0 0 0 0 0 0 0.7494 -2.4149 2.6034 C 0 0 0 0 0 0 0.6059 -1.0247 2.4392 C 0 0 0 0 0 0 -0.5943 -0.4798 1.9225 C 0 0 0 0 0 0 -1.6495 -1.3498 1.5721 C 0 0 0 0 0 0 -1.4984 -2.7475 1.7405 C 0 0 0 0 0 0 -2.8151 -0.7176 1.0626 N 0 0 0 0 0 0 -3.9809 -1.2272 0.6325 C 0 0 0 0 0 0 -4.2427 -2.4289 0.6085 O 0 0 0 0 0 0 -4.9401 -0.2174 0.1807 C 0 0 0 0 0 0 -4.7256 1.1135 0.2002 C 0 0 0 0 0 0 -5.7894 2.0812 -0.2799 C 0 0 0 0 0 0 -7.0960 1.4446 -0.7788 C 0 0 0 0 0 0 -7.9815 2.1908 -1.1933 O 0 0 0 0 0 0 -7.2098 0.0881 -0.7455 N 0 0 0 0 0 0 -6.1439 -0.7186 -0.2845 N 0 0 0 0 0 0 -8.3629 -0.6218 -1.1903 C 0 0 0 0 0 0 -9.6605 -0.2564 -0.7607 C 0 0 0 0 0 0 -10.7851 -0.9912 -1.1845 C 0 0 0 0 0 0 -10.6229 -2.1019 -2.0333 C 0 0 0 0 0 0 -9.3351 -2.4792 -2.4577 C 0 0 0 0 0 0 -8.2090 -1.7454 -2.0356 C 0 0 0 0 0 0 -11.9997 -3.0020 -2.5504 Cl 0 0 0 0 0 0 -0.8090 0.8722 1.7336 O 0 0 0 0 0 0 0.2359 1.7719 2.0753 C 0 0 0 0 0 0 0.8261 -6.3237 2.9375 H 0 0 0 0 0 0 1.7994 -5.0233 2.2615 H 0 0 0 0 0 0 1.1460 -4.8949 3.9131 H 0 0 0 0 0 0 1.6819 -2.7849 3.0008 H 0 0 0 0 0 0 1.4372 -0.3971 2.7195 H 0 0 0 0 0 0 -2.2868 -3.4369 1.4827 H 0 0 0 0 0 0 -2.7341 0.2852 1.0215 H 0 0 0 0 0 0 -3.8094 1.5611 0.5546 H 0 0 0 0 0 0 -6.0337 2.7640 0.5336 H 0 0 0 0 0 0 -5.3749 2.6835 -1.0880 H 0 0 0 0 0 0 -6.2882 -1.7191 -0.2058 H 0 0 0 0 0 0 -9.7992 0.5930 -0.1073 H 0 0 0 0 0 0 -11.7734 -0.7023 -0.8585 H 0 0 0 0 0 0 -9.2132 -3.3315 -3.1098 H 0 0 0 0 0 0 -7.2280 -2.0419 -2.3776 H 0 0 0 0 0 0 -0.0858 2.7926 1.8687 H 0 0 0 0 0 0 0.4820 1.7132 3.1365 H 0 0 0 0 0 0 1.1334 1.5843 1.4843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02408254 > 13.2824 > 0.000106194 > 1 > ZINC02408254-2252 $$$$ ZINC02408766 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3608 0.6012 6.5565 C 0 0 0 0 0 0 0.8694 0.7876 5.1331 C 0 0 0 0 0 0 1.7079 0.4501 4.0503 C 0 0 0 0 0 0 1.2619 0.6188 2.7253 C 0 0 0 0 0 0 -0.0295 1.1274 2.4677 C 0 0 0 0 0 0 -0.8662 1.4639 3.5509 C 0 0 0 0 0 0 -0.4238 1.2971 4.8781 C 0 0 0 0 0 0 -1.4804 1.7227 6.1780 Cl 0 0 0 0 0 0 -0.4825 1.2981 1.2117 N 0 0 0 0 0 0 0.1631 0.9306 -0.0359 C 0 0 0 0 0 0 -0.6822 1.4195 -1.2222 C 0 0 1 0 0 0 -0.7266 2.5101 -1.2136 H 0 0 0 0 0 0 -0.1126 0.9279 -2.5685 C 0 0 0 0 0 0 -0.7720 1.5486 -3.7173 N 0 0 0 0 0 0 -0.4226 2.7494 -4.2139 C 0 0 0 0 0 0 0.5639 3.6507 -3.7689 C 0 0 0 0 0 0 0.7350 4.8590 -4.4808 C 0 0 0 0 0 0 -0.0661 5.1514 -5.6107 C 0 0 0 0 0 0 -1.0540 4.2411 -6.0469 C 0 0 0 0 0 0 -1.2122 3.0403 -5.3249 C 0 0 0 0 0 0 -2.1077 1.9656 -5.5168 N 0 0 0 0 0 0 -1.8250 1.0475 -4.4922 C 0 0 0 0 0 0 -2.5544 -0.0893 -4.3778 C 0 0 0 0 0 0 -3.6126 -0.3347 -5.3551 C 0 0 0 0 0 0 -3.8432 0.5746 -6.3328 C 0 0 0 0 0 0 -3.0741 1.8131 -6.4609 C 0 0 0 0 0 0 -3.2871 2.6342 -7.3529 O 0 0 0 0 0 0 -4.4556 -1.5971 -5.2830 C 0 0 0 0 0 0 -2.3408 -1.0388 -3.3308 C 0 0 0 0 0 0 -2.1514 -1.7905 -2.4667 N 0 0 0 0 0 0 -1.9893 0.9073 -1.0240 O 0 0 0 0 0 0 0.7101 -0.0893 7.0939 H 0 0 0 0 0 0 2.3742 0.2006 6.5824 H 0 0 0 0 0 0 1.3601 1.5549 7.0851 H 0 0 0 0 0 0 2.6986 0.0589 4.2285 H 0 0 0 0 0 0 1.9239 0.3512 1.9158 H 0 0 0 0 0 0 -1.8573 1.8549 3.3759 H 0 0 0 0 0 0 -1.4569 1.5513 1.0746 H 0 0 0 0 0 0 0.2880 -0.1531 -0.0700 H 0 0 0 0 0 0 1.1588 1.3744 -0.0810 H 0 0 0 0 0 0 0.9461 1.1856 -2.6134 H 0 0 0 0 0 0 -0.1231 -0.1574 -2.6371 H 0 0 0 0 0 0 1.1767 3.4385 -2.9063 H 0 0 0 0 0 0 1.4837 5.5682 -4.1587 H 0 0 0 0 0 0 0.0760 6.0807 -6.1440 H 0 0 0 0 0 0 -1.6657 4.4706 -6.9073 H 0 0 0 0 0 0 -4.6246 0.3999 -7.0570 H 0 0 0 0 0 0 -4.9987 -1.6386 -4.3378 H 0 0 0 0 0 0 -5.1872 -1.6456 -6.0905 H 0 0 0 0 0 0 -3.8235 -2.4834 -5.3520 H 0 0 0 0 0 0 -1.9344 -0.0399 -0.9714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 3 0 0 0 31 51 1 0 0 0 M END > ZINC02408766 > 11_S_31_13_10_12 > 77.8588 > 8.32784e-05 > 1 > 11_S_31_13_10_12 > 11_S_31_13_10_12 > ZINC02408766-2253 $$$$ ZINC02408767 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.6121 2.3918 -4.1139 C 0 0 0 0 0 0 10.1764 2.7018 -3.7328 C 0 0 0 0 0 0 9.8168 2.8042 -2.3731 C 0 0 0 0 0 0 8.4876 3.0916 -2.0074 C 0 0 0 0 0 0 7.4997 3.2804 -2.9989 C 0 0 0 0 0 0 7.8626 3.1787 -4.3576 C 0 0 0 0 0 0 9.1912 2.8908 -4.7275 C 0 0 0 0 0 0 9.5910 2.7740 -6.4047 Cl 0 0 0 0 0 0 6.2181 3.5573 -2.6858 N 0 0 0 0 0 0 5.6692 3.8047 -1.3539 C 0 0 0 0 0 0 4.1371 3.7292 -1.3884 C 0 0 2 0 0 0 3.7422 4.5093 -2.0416 H 0 0 0 0 0 0 3.5000 3.8130 0.0123 C 0 0 0 0 0 0 2.0787 4.1586 -0.0388 N 0 0 0 0 0 0 1.0972 3.2385 -0.0815 C 0 0 0 0 0 0 1.1839 1.8378 -0.1917 C 0 0 0 0 0 0 -0.0154 1.0912 -0.2022 C 0 0 0 0 0 0 -1.2702 1.7388 -0.1022 C 0 0 0 0 0 0 -1.3466 3.1451 0.0058 C 0 0 0 0 0 0 -0.1399 3.8746 0.0128 C 0 0 0 0 0 0 0.0905 5.2647 0.1004 N 0 0 0 0 0 0 1.4853 5.4226 0.0498 C 0 0 0 0 0 0 2.0309 6.6625 0.0674 C 0 0 0 0 0 0 1.1345 7.8121 0.1667 C 0 0 0 0 0 0 -0.2045 7.6120 0.2242 C 0 0 0 0 0 0 -0.8098 6.2797 0.1885 C 0 0 0 0 0 0 -2.0272 6.1060 0.2380 O 0 0 0 0 0 0 1.6899 9.2261 0.2058 C 0 0 0 0 0 0 3.4393 6.8827 -0.0331 C 0 0 0 0 0 0 4.5814 7.0488 -0.1364 N 0 0 0 0 0 0 3.9130 2.4564 -1.9490 O 0 0 0 0 0 0 12.0245 3.1970 -4.7226 H 0 0 0 0 0 0 12.2450 2.2748 -3.2341 H 0 0 0 0 0 0 11.6597 1.4673 -4.6903 H 0 0 0 0 0 0 10.5584 2.6645 -1.6003 H 0 0 0 0 0 0 8.2482 3.1679 -0.9576 H 0 0 0 0 0 0 7.1266 3.3174 -5.1353 H 0 0 0 0 0 0 5.6404 3.8931 -3.4474 H 0 0 0 0 0 0 5.9929 4.7868 -1.0038 H 0 0 0 0 0 0 6.0552 3.0700 -0.6453 H 0 0 0 0 0 0 4.0237 4.5473 0.6211 H 0 0 0 0 0 0 3.6409 2.8715 0.5444 H 0 0 0 0 0 0 2.1381 1.3401 -0.2808 H 0 0 0 0 0 0 0.0280 0.0156 -0.2919 H 0 0 0 0 0 0 -2.1785 1.1534 -0.1131 H 0 0 0 0 0 0 -2.3066 3.6351 0.0778 H 0 0 0 0 0 0 -0.8725 8.4570 0.2974 H 0 0 0 0 0 0 2.2407 9.4450 -0.7100 H 0 0 0 0 0 0 0.9002 9.9717 0.3065 H 0 0 0 0 0 0 2.3707 9.3460 1.0496 H 0 0 0 0 0 0 4.7164 2.2740 -2.4277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 3 0 0 0 31 51 1 0 0 0 M END > ZINC02408767 > 11_R_31_13_10_12 > 77.7893 > 0.000123937 > 1 > 11_R_31_13_10_12 > 11_R_31_13_10_12 > ZINC02408767-2254 $$$$ ZINC02409821 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.4711 5.9093 5.2348 C 0 0 0 0 0 0 -4.8684 4.7215 4.3477 C 0 0 0 0 0 0 -5.3201 5.1811 2.9490 C 0 0 0 0 0 0 -5.6221 3.9828 2.0310 C 0 0 0 0 0 0 -4.4369 3.1055 1.9430 N 0 0 0 0 0 0 -4.1058 2.5506 3.2703 C 0 0 0 0 0 0 -3.7313 3.6891 4.2352 C 0 0 0 0 0 0 -3.6795 2.9362 0.8050 C 0 0 0 0 0 0 -4.0682 3.6057 -0.6820 S 0 0 0 0 0 0 -2.2236 1.9479 1.0244 S 0 0 0 0 0 0 -1.4352 1.9243 -0.6173 C 0 0 0 0 0 0 -0.1656 1.1115 -0.5307 C 0 0 0 0 0 0 -0.2828 -0.1896 -0.7765 N 0 0 0 0 0 0 0.8670 -0.8143 -0.6496 C 0 0 0 0 0 0 2.0385 -0.3252 -0.3080 N 0 0 0 0 0 0 1.9850 0.9810 -0.0921 C 0 0 0 0 0 0 0.9343 1.7735 -0.1823 N 0 0 0 0 0 0 3.1352 1.6438 0.2658 N 0 0 0 0 0 0 4.4383 1.3138 0.3699 C 0 0 0 0 0 0 4.8614 0.0654 0.8800 C 0 0 0 0 0 0 6.2334 -0.2314 0.9939 C 0 0 0 0 0 0 7.1959 0.7196 0.6059 C 0 0 0 0 0 0 6.7827 1.9690 0.1062 C 0 0 0 0 0 0 5.4103 2.2654 -0.0076 C 0 0 0 0 0 0 0.8317 -2.1486 -0.8978 N 0 0 0 0 0 0 -5.2965 6.6140 5.3411 H 0 0 0 0 0 0 -4.1926 5.5776 6.2355 H 0 0 0 0 0 0 -3.6229 6.4525 4.8167 H 0 0 0 0 0 0 -5.7179 4.2262 4.8214 H 0 0 0 0 0 0 -4.5461 5.7986 2.4903 H 0 0 0 0 0 0 -6.2061 5.8120 3.0313 H 0 0 0 0 0 0 -5.9907 4.3456 1.0729 H 0 0 0 0 0 0 -6.4476 3.4044 2.4475 H 0 0 0 0 0 0 -4.9907 2.0382 3.6503 H 0 0 0 0 0 0 -3.3288 1.7898 3.2798 H 0 0 0 0 0 0 -2.8179 4.1738 3.8869 H 0 0 0 0 0 0 -3.5047 3.2768 5.2193 H 0 0 0 0 0 0 -1.1918 2.9365 -0.9427 H 0 0 0 0 0 0 -2.1007 1.4785 -1.3577 H 0 0 0 0 0 0 2.9608 2.6334 0.2953 H 0 0 0 0 0 0 4.1382 -0.6750 1.1892 H 0 0 0 0 0 0 6.5446 -1.1905 1.3807 H 0 0 0 0 0 0 8.2486 0.4912 0.6928 H 0 0 0 0 0 0 7.5186 2.7016 -0.1911 H 0 0 0 0 0 0 5.1145 3.2294 -0.3950 H 0 0 0 0 0 0 -0.0729 -2.5864 -0.9346 H 0 0 0 0 0 0 1.6296 -2.6884 -0.6076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02409821 > -204.984 > 8.35675e-05 > 1 > ZINC02409821-2255 $$$$ ZINC02410838 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7744 -1.6092 3.9032 C 0 0 0 0 0 0 -4.4726 -2.1459 3.7173 O 0 0 0 0 0 0 -3.5187 -1.3480 3.1243 C 0 0 0 0 0 0 -3.7494 -0.0229 2.6860 C 0 0 0 0 0 0 -2.7146 0.7201 2.0895 C 0 0 0 0 0 0 -1.4313 0.1495 1.9213 C 0 0 0 0 0 0 -1.1864 -1.1716 2.3546 C 0 0 0 0 0 0 -2.2380 -1.9082 2.9536 C 0 0 0 0 0 0 0.0900 -1.6660 2.1607 O 0 0 0 0 0 0 0.3651 -2.9938 2.5848 C 0 0 0 0 0 0 -0.3236 0.8143 1.3335 N 0 0 0 0 0 0 -0.2070 2.0471 0.8135 C 0 0 0 0 0 0 -1.1266 2.8631 0.7587 O 0 0 0 0 0 0 1.1304 2.3525 0.3019 C 0 0 0 0 0 0 2.1852 1.5142 0.3524 C 0 0 0 0 0 0 3.5369 1.9286 -0.1951 C 0 0 0 0 0 0 3.6103 3.3412 -0.7952 C 0 0 0 0 0 0 4.6835 3.7159 -1.2647 O 0 0 0 0 0 0 2.4853 4.1085 -0.7858 N 0 0 0 0 0 0 1.2716 3.6111 -0.2575 N 0 0 0 0 0 0 2.4216 5.4273 -1.3218 C 0 0 0 0 0 0 3.3856 6.4052 -0.9807 C 0 0 0 0 0 0 3.2870 7.7131 -1.4944 C 0 0 0 0 0 0 2.2207 8.0576 -2.3454 C 0 0 0 0 0 0 1.2514 7.0947 -2.6824 C 0 0 0 0 0 0 1.3481 5.7859 -2.1702 C 0 0 0 0 0 0 2.0865 9.8242 -3.0368 Br 0 0 0 0 0 0 -5.7554 -0.7322 4.5517 H 0 0 0 0 0 0 -6.2369 -1.3457 2.9510 H 0 0 0 0 0 0 -6.4073 -2.3574 4.3803 H 0 0 0 0 0 0 -4.7127 0.4511 2.7946 H 0 0 0 0 0 0 -2.9367 1.7266 1.7716 H 0 0 0 0 0 0 -2.0912 -2.9199 3.2975 H 0 0 0 0 0 0 1.4048 -3.2347 2.3638 H 0 0 0 0 0 0 0.2230 -3.1067 3.6605 H 0 0 0 0 0 0 -0.2590 -3.7181 2.0593 H 0 0 0 0 0 0 0.5080 0.2468 1.3076 H 0 0 0 0 0 0 2.1355 0.5239 0.7794 H 0 0 0 0 0 0 4.2738 1.8611 0.6049 H 0 0 0 0 0 0 3.8356 1.2167 -0.9644 H 0 0 0 0 0 0 0.4739 4.2339 -0.1997 H 0 0 0 0 0 0 4.2087 6.1543 -0.3268 H 0 0 0 0 0 0 4.0298 8.4534 -1.2365 H 0 0 0 0 0 0 0.4350 7.3628 -3.3366 H 0 0 0 0 0 0 0.6016 5.0550 -2.4458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02410838 > 11.3454 > 7.52701e-05 > 1 > ZINC02410838-2256 $$$$ ZINC02412138 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.9868 1.5349 -0.4466 C 0 0 0 0 0 0 -1.1227 2.9331 -0.4678 C 0 0 0 0 0 0 0.0220 3.7468 -0.3853 C 0 0 0 0 0 0 1.3124 3.1871 -0.2808 C 0 0 0 0 0 0 1.4509 1.7601 -0.2588 C 0 0 0 0 0 0 0.2928 0.9598 -0.3430 C 0 0 0 0 0 0 2.6615 1.1531 -0.1619 N 0 0 0 0 0 0 3.7369 1.9490 -0.0708 C 0 0 0 0 0 0 5.1134 1.6007 0.0377 C 0 0 0 0 0 0 5.7617 2.8172 0.0551 C 0 0 0 0 0 0 4.8587 3.8841 -0.0057 N 0 0 0 0 0 0 3.5752 3.3561 -0.0977 C 0 0 0 0 0 0 2.3849 4.0126 -0.2075 N 0 0 0 0 0 0 5.1890 5.2980 0.0229 C 0 0 0 0 0 0 5.5079 5.7762 1.4490 C 0 0 1 0 0 0 6.3968 5.2654 1.8226 H 0 0 0 0 0 0 5.7149 7.2849 1.5724 C 0 0 0 0 0 0 5.3691 7.5224 3.0259 C 0 0 0 0 0 0 4.1982 6.5658 3.2261 C 0 0 0 0 0 0 4.4432 5.4720 2.3473 O 0 0 0 0 0 0 7.1457 3.0090 0.1245 N 0 0 0 0 0 0 5.7378 -0.0553 0.0530 S 0 0 0 0 0 0 7.1966 0.0029 0.2632 O 0 0 0 0 0 0 4.9001 -0.8943 0.9255 O 0 0 0 0 0 0 5.5184 -0.6438 -1.6143 C 0 0 0 0 0 0 6.4426 -0.5869 -2.6243 C 0 0 0 0 0 0 5.9506 -1.1141 -3.8564 C 0 0 0 0 0 0 4.6555 -1.5574 -3.7650 C 0 0 0 0 0 0 4.0132 -1.3378 -2.1561 S 0 0 0 0 0 0 -1.8604 0.9019 -0.5076 H 0 0 0 0 0 0 -2.1020 3.3829 -0.5455 H 0 0 0 0 0 0 -0.0875 4.8211 -0.4006 H 0 0 0 0 0 0 0.3934 -0.1158 -0.3246 H 0 0 0 0 0 0 6.0332 5.4757 -0.6430 H 0 0 0 0 0 0 4.3465 5.8592 -0.3823 H 0 0 0 0 0 0 6.7269 7.5985 1.3148 H 0 0 0 0 0 0 5.0147 7.8243 0.9328 H 0 0 0 0 0 0 5.1139 8.5592 3.2469 H 0 0 0 0 0 0 6.2038 7.2306 3.6649 H 0 0 0 0 0 0 3.2611 7.0414 2.9336 H 0 0 0 0 0 0 4.1009 6.2339 4.2602 H 0 0 0 0 0 0 7.6322 3.8892 0.2050 H 0 0 0 0 0 0 7.7513 2.1984 0.2448 H 0 0 0 0 0 0 7.4420 -0.1927 -2.5082 H 0 0 0 0 0 0 6.5564 -1.1495 -4.7509 H 0 0 0 0 0 0 4.0393 -2.0020 -4.5338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC02412138 > 15_R_20_14_17_16 > 110.275 > 7.45199e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02412138-2257 $$$$ ZINC02412779 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0862 4.5311 5.9327 C 0 0 0 0 0 0 2.7949 4.4482 5.1141 C 0 0 0 0 0 0 2.7667 3.2175 4.4125 O 0 0 0 0 0 0 1.7150 2.9300 3.6217 C 0 0 0 0 0 0 0.7534 3.6850 3.4679 O 0 0 0 0 0 0 1.8340 1.6020 2.9514 C 0 0 0 0 0 0 0.8043 1.1678 2.0875 C 0 0 0 0 0 0 0.8877 -0.0796 1.4389 C 0 0 0 0 0 0 2.0063 -0.9162 1.6336 C 0 0 0 0 0 0 3.0348 -0.4915 2.5078 C 0 0 0 0 0 0 2.9500 0.7565 3.1559 C 0 0 0 0 0 0 2.0091 -2.1681 0.9602 N 0 0 0 0 0 0 3.0385 -2.9888 0.6834 C 0 0 0 0 0 0 4.2110 -2.7387 0.9617 O 0 0 0 0 0 0 2.6543 -4.2149 -0.0181 C 0 0 0 0 0 0 1.3854 -4.5927 -0.2717 C 0 0 0 0 0 0 1.0890 -5.8939 -0.9914 C 0 0 0 0 0 0 2.3140 -6.7327 -1.3878 C 0 0 0 0 0 0 2.1219 -7.7917 -1.9827 O 0 0 0 0 0 0 3.5516 -6.2623 -1.0695 N 0 0 0 0 0 0 3.7093 -5.0200 -0.4126 N 0 0 0 0 0 0 4.7635 -6.9406 -1.3894 C 0 0 0 0 0 0 4.9376 -8.3125 -1.0903 C 0 0 0 0 0 0 6.1553 -8.9573 -1.3831 C 0 0 0 0 0 0 7.2122 -8.2359 -1.9688 C 0 0 0 0 0 0 7.0520 -6.8685 -2.2608 C 0 0 0 0 0 0 5.8349 -6.2217 -1.9692 C 0 0 0 0 0 0 8.7032 -9.0251 -2.3254 Cl 0 0 0 0 0 0 4.1357 5.4699 6.4844 H 0 0 0 0 0 0 4.1462 3.7156 6.6538 H 0 0 0 0 0 0 4.9633 4.4755 5.2876 H 0 0 0 0 0 0 2.7425 5.2784 4.4082 H 0 0 0 0 0 0 1.9269 4.5201 5.7713 H 0 0 0 0 0 0 -0.0594 1.7960 1.9182 H 0 0 0 0 0 0 0.0828 -0.3799 0.7840 H 0 0 0 0 0 0 3.8985 -1.1088 2.7050 H 0 0 0 0 0 0 3.7547 1.0517 3.8138 H 0 0 0 0 0 0 1.1238 -2.4635 0.5879 H 0 0 0 0 0 0 0.5240 -4.0142 0.0245 H 0 0 0 0 0 0 0.4508 -6.5072 -0.3557 H 0 0 0 0 0 0 0.5210 -5.6733 -1.8950 H 0 0 0 0 0 0 4.6372 -4.7449 -0.1097 H 0 0 0 0 0 0 4.1351 -8.8782 -0.6388 H 0 0 0 0 0 0 6.2787 -10.0065 -1.1588 H 0 0 0 0 0 0 7.8643 -6.3173 -2.7112 H 0 0 0 0 0 0 5.7243 -5.1739 -2.2081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02412779 > 18.0906 > 7.63749e-05 > 1 > ZINC02412779-2258 $$$$ ZINC02413212 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0870 4.5318 5.9320 C 0 0 0 0 0 0 2.7951 4.4484 5.1145 C 0 0 0 0 0 0 2.7667 3.2177 4.4129 O 0 0 0 0 0 0 1.7145 2.9298 3.6229 C 0 0 0 0 0 0 0.7524 3.6845 3.4699 O 0 0 0 0 0 0 1.8335 1.6019 2.9524 C 0 0 0 0 0 0 0.8032 1.1674 2.0894 C 0 0 0 0 0 0 0.8864 -0.0800 1.4406 C 0 0 0 0 0 0 2.0056 -0.9162 1.6344 C 0 0 0 0 0 0 3.0346 -0.4911 2.5078 C 0 0 0 0 0 0 2.9499 0.7568 3.1560 C 0 0 0 0 0 0 2.0083 -2.1680 0.9609 N 0 0 0 0 0 0 3.0378 -2.9884 0.6833 C 0 0 0 0 0 0 4.2103 -2.7380 0.9607 O 0 0 0 0 0 0 2.6536 -4.2145 -0.0181 C 0 0 0 0 0 0 1.3847 -4.5929 -0.2710 C 0 0 0 0 0 0 1.0885 -5.8941 -0.9906 C 0 0 0 0 0 0 2.3136 -6.7323 -1.3876 C 0 0 0 0 0 0 2.1220 -7.7914 -1.9825 O 0 0 0 0 0 0 3.5512 -6.2616 -1.0696 N 0 0 0 0 0 0 3.7088 -5.0191 -0.4130 N 0 0 0 0 0 0 4.7631 -6.9395 -1.3904 C 0 0 0 0 0 0 4.9378 -8.3114 -1.0912 C 0 0 0 0 0 0 6.1552 -8.9560 -1.3856 C 0 0 0 0 0 0 7.2108 -8.2345 -1.9729 C 0 0 0 0 0 0 7.0503 -6.8673 -2.2649 C 0 0 0 0 0 0 5.8335 -6.2205 -1.9718 C 0 0 0 0 0 0 8.8551 -9.1045 -2.3680 Br 0 0 0 0 0 0 4.1366 5.4706 6.4836 H 0 0 0 0 0 0 4.1479 3.7163 6.6530 H 0 0 0 0 0 0 4.9636 4.4765 5.2861 H 0 0 0 0 0 0 2.7417 5.2786 4.4085 H 0 0 0 0 0 0 1.9276 4.5200 5.7723 H 0 0 0 0 0 0 -0.0609 1.7952 1.9208 H 0 0 0 0 0 0 0.0811 -0.3806 0.7865 H 0 0 0 0 0 0 3.8987 -1.1081 2.7042 H 0 0 0 0 0 0 3.7550 1.0523 3.8132 H 0 0 0 0 0 0 1.1227 -2.4637 0.5894 H 0 0 0 0 0 0 0.5232 -4.0147 0.0256 H 0 0 0 0 0 0 0.4508 -6.5077 -0.3546 H 0 0 0 0 0 0 0.5200 -5.6738 -1.8939 H 0 0 0 0 0 0 4.6364 -4.7434 -0.1102 H 0 0 0 0 0 0 4.1359 -8.8771 -0.6386 H 0 0 0 0 0 0 6.2802 -10.0050 -1.1617 H 0 0 0 0 0 0 7.8626 -6.3171 -2.7165 H 0 0 0 0 0 0 5.7225 -5.1727 -2.2109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02413212 > 17.8783 > 7.88498e-05 > 1 > ZINC02413212-2259 $$$$ ZINC02413472 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.5554 4.5505 -1.6415 C 0 0 0 0 0 0 2.4522 3.4031 -0.8127 O 0 0 0 0 0 0 1.2033 3.0142 -0.3751 C 0 0 0 0 0 0 0.0109 3.7072 -0.7060 C 0 0 0 0 0 0 -1.2452 3.2740 -0.2354 C 0 0 0 0 0 0 -1.2784 2.1047 0.5907 C 0 0 0 0 0 0 -0.1073 1.4078 0.9266 C 0 0 0 0 0 0 1.1445 1.8610 0.4437 C 0 0 0 0 0 0 2.3402 1.2350 0.7271 O 0 0 0 0 0 0 2.3232 0.0721 1.5396 C 0 0 0 0 0 0 -2.6138 1.8926 0.9139 N 0 0 0 0 0 0 -3.0177 1.1561 1.4746 H 0 0 0 0 0 0 -3.3885 2.8731 0.3294 C 0 0 0 0 0 0 -2.5996 3.7189 -0.3711 C 0 0 0 0 0 0 -3.1318 4.8072 -1.0761 N 0 0 0 0 0 0 -4.4292 4.9607 -1.0046 C 0 0 0 0 0 0 -5.3125 4.1280 -0.2529 N 0 0 0 0 0 0 -4.8398 3.0210 0.4113 C 0 0 0 0 0 0 -5.5180 2.2049 1.0401 O 0 0 0 0 0 0 -6.6532 4.4364 -0.3786 N 0 0 0 0 0 0 -7.4353 4.4783 0.6505 C 0 0 0 0 0 0 -8.8814 4.7762 0.5700 C 0 0 0 0 0 0 -9.5845 4.8737 1.7918 C 0 0 0 0 0 0 -10.9617 5.1601 1.8130 C 0 0 0 0 0 0 -11.6598 5.3527 0.6089 C 0 0 0 0 0 0 -10.9773 5.2555 -0.6167 C 0 0 0 0 0 0 -9.5986 4.9675 -0.6455 C 0 0 0 0 0 0 -9.0027 4.8783 -1.8700 O 0 0 0 0 0 0 -11.8776 5.2888 3.4745 Br 0 0 0 0 0 0 2.0051 4.4193 -2.5741 H 0 0 0 0 0 0 2.1968 5.4448 -1.1303 H 0 0 0 0 0 0 3.6020 4.7149 -1.8971 H 0 0 0 0 0 0 0.0185 4.5873 -1.3267 H 0 0 0 0 0 0 -0.1900 0.5346 1.5508 H 0 0 0 0 0 0 1.7383 -0.7258 1.0804 H 0 0 0 0 0 0 3.3422 -0.2947 1.6615 H 0 0 0 0 0 0 1.9289 0.2868 2.5336 H 0 0 0 0 0 0 -4.9333 5.7718 -1.5339 H 0 0 0 0 0 0 -7.0236 4.2927 1.6444 H 0 0 0 0 0 0 -9.0731 4.7300 2.7326 H 0 0 0 0 0 0 -12.7173 5.5724 0.6263 H 0 0 0 0 0 0 -11.5150 5.3998 -1.5428 H 0 0 0 0 0 0 -8.0900 4.6291 -1.7923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC02413472 > 24.5124 > 8.50114e-05 > 1 > ZINC02413472-2260 $$$$ ZINC02415183 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6982 1.9585 0.0702 C 0 0 0 0 0 0 -0.5766 1.2153 -0.3438 C 0 0 0 0 0 0 0.7060 1.7969 -0.3079 C 0 0 0 0 0 0 0.8775 3.1282 0.1314 C 0 0 0 0 0 0 -0.2533 3.8626 0.5624 C 0 0 0 0 0 0 -1.5360 3.2803 0.5269 C 0 0 0 0 0 0 2.2548 3.7252 0.1742 C 0 0 0 0 0 0 3.2525 3.0326 0.3737 O 0 0 0 0 0 0 2.3309 5.0363 -0.0880 N 0 0 0 0 0 0 3.5599 5.6851 -0.1222 N 0 0 0 0 0 0 3.6675 7.0690 -0.0720 C 0 0 0 0 0 0 4.7957 7.8196 0.0090 C 0 0 0 0 0 0 4.6824 9.2778 0.0409 C 0 0 0 0 0 0 3.6180 9.8941 -0.0068 O 0 0 0 0 0 0 5.8216 9.9660 0.1328 N 0 0 0 0 0 0 7.0850 9.4915 0.1895 C 0 0 0 0 0 0 8.2974 10.6331 0.3282 S 0 0 0 0 0 0 7.2128 8.1188 0.1309 N 0 0 0 0 0 0 6.1549 7.2492 0.0722 C 0 0 0 0 0 0 6.3376 6.0261 0.0748 O 0 0 0 0 0 0 8.5728 7.5095 0.1532 C 0 0 0 0 0 0 9.0490 7.2029 1.5895 C 0 0 0 0 0 0 10.4578 6.6393 1.6244 C 0 0 0 0 0 0 11.5108 7.3830 2.0146 C 0 0 0 0 0 0 12.9350 6.8639 2.1040 C 0 0 0 0 0 0 13.0013 5.3281 2.0569 C 0 0 0 0 0 0 12.0694 4.7682 0.9750 C 0 0 0 0 0 0 10.6064 5.1751 1.2276 C 0 0 0 0 0 0 -2.6814 1.5108 0.0459 H 0 0 0 0 0 0 -0.6977 0.1971 -0.6849 H 0 0 0 0 0 0 1.5655 1.2189 -0.6195 H 0 0 0 0 0 0 -0.1478 4.8707 0.9361 H 0 0 0 0 0 0 -2.3964 3.8445 0.8572 H 0 0 0 0 0 0 1.5162 5.5813 -0.3244 H 0 0 0 0 0 0 4.3794 5.0830 -0.0118 H 0 0 0 0 0 0 2.7037 7.5594 -0.1182 H 0 0 0 0 0 0 5.7273 10.9693 0.1658 H 0 0 0 0 0 0 8.6019 6.5968 -0.4444 H 0 0 0 0 0 0 9.3128 8.1286 -0.3547 H 0 0 0 0 0 0 9.0200 8.1118 2.1918 H 0 0 0 0 0 0 8.3792 6.4928 2.0766 H 0 0 0 0 0 0 11.3668 8.4223 2.2747 H 0 0 0 0 0 0 13.3935 7.2272 3.0242 H 0 0 0 0 0 0 13.5019 7.2924 1.2767 H 0 0 0 0 0 0 12.7102 4.9202 3.0261 H 0 0 0 0 0 0 14.0277 5.0035 1.8820 H 0 0 0 0 0 0 12.1505 3.6816 0.9280 H 0 0 0 0 0 0 12.3870 5.1427 0.0008 H 0 0 0 0 0 0 10.1848 4.5677 2.0292 H 0 0 0 0 0 0 10.0160 4.9640 0.3362 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02415183 > 15.5389 > 0.000119141 > 1 > ZINC02415183-2261 $$$$ ZINC02415379 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.0949 3.3739 -0.0784 C 0 0 0 0 0 0 1.9972 4.1889 -0.4123 C 0 0 0 0 0 0 0.6930 3.6568 -0.4112 C 0 0 0 0 0 0 0.4746 2.2999 -0.0689 C 0 0 0 0 0 0 1.5837 1.4889 0.2558 C 0 0 0 0 0 0 2.8870 2.0225 0.2543 C 0 0 0 0 0 0 -0.8045 1.6800 -0.0560 N 0 0 0 0 0 0 -2.0353 2.2210 -0.0875 C 0 0 0 0 0 0 -2.2673 3.4266 -0.1312 O 0 0 0 0 0 0 -3.2089 1.2447 -0.0579 C 0 0 0 0 0 0 -2.7440 -0.4970 0.2379 S 0 0 0 0 0 0 -4.3361 -1.2911 0.2939 C 0 0 0 0 0 0 -4.3050 -2.5588 0.6685 N 0 0 0 0 0 0 -5.4800 -3.1756 0.7126 C 0 0 0 0 0 0 -6.6735 -2.5178 0.3792 C 0 0 0 0 0 0 -7.9342 -3.1446 0.4139 C 0 0 0 0 0 0 -9.0682 -2.3970 0.0620 C 0 0 0 0 0 0 -8.8733 -1.0530 -0.3135 C 0 0 0 0 0 0 -7.6636 -0.4676 -0.3407 N 0 0 0 0 0 0 -6.5749 -1.1820 -0.0027 C 0 0 0 0 0 0 -5.3871 -0.5661 -0.0440 N 0 0 0 0 0 0 -10.0387 -0.1525 -0.6922 C 0 0 0 0 0 0 -11.3251 -0.9274 -1.0161 C 0 0 0 0 0 0 -11.5947 -2.0230 0.0226 C 0 0 0 0 0 0 -10.4465 -3.0423 0.0699 C 0 0 0 0 0 0 -5.4214 -4.4571 1.0966 N 0 0 0 0 0 0 4.0942 3.7849 -0.0799 H 0 0 0 0 0 0 2.1523 5.2258 -0.6725 H 0 0 0 0 0 0 -0.1219 4.3104 -0.6830 H 0 0 0 0 0 0 1.4442 0.4492 0.5142 H 0 0 0 0 0 0 3.7280 1.3940 0.5088 H 0 0 0 0 0 0 -0.8142 0.6739 0.0333 H 0 0 0 0 0 0 -3.9011 1.5651 0.7215 H 0 0 0 0 0 0 -3.7403 1.3192 -1.0070 H 0 0 0 0 0 0 -8.0350 -4.1799 0.7015 H 0 0 0 0 0 0 -10.2185 0.5212 0.1461 H 0 0 0 0 0 0 -9.7578 0.4744 -1.5396 H 0 0 0 0 0 0 -12.1685 -0.2398 -1.0829 H 0 0 0 0 0 0 -11.2241 -1.3915 -1.9980 H 0 0 0 0 0 0 -11.7078 -1.5588 1.0036 H 0 0 0 0 0 0 -12.5375 -2.5302 -0.1866 H 0 0 0 0 0 0 -10.5517 -3.6782 0.9500 H 0 0 0 0 0 0 -10.5090 -3.6989 -0.7991 H 0 0 0 0 0 0 -6.2287 -5.0457 1.2113 H 0 0 0 0 0 0 -4.5234 -4.8513 1.3359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02415379 > -169.392 > 0.000117877 > 1 > ZINC02415379-2262 $$$$ ZINC02415877 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6806 3.4266 1.7068 C 0 0 0 0 0 0 -0.6892 2.0294 1.4673 O 0 0 0 0 0 0 -0.0450 1.6760 0.2564 C 0 0 0 0 0 0 -0.1016 0.1530 0.1035 C 0 0 0 0 0 0 0.5540 -0.3328 -1.1976 C 0 0 0 0 0 0 0.5027 -1.7800 -1.3180 N 0 0 0 0 0 0 -0.5511 -2.5385 -1.8417 C 0 0 0 0 0 0 -0.2780 -3.8879 -1.7984 C 0 0 0 0 0 0 1.0292 -3.9538 -1.2398 C 0 0 0 0 0 0 1.5118 -2.6577 -0.9350 C 0 0 0 0 0 0 2.7297 -2.3762 -0.3915 N 0 0 0 0 0 0 3.4866 -3.4759 -0.1532 C 0 0 0 0 0 0 4.7691 -3.3165 0.4118 C 0 0 0 0 0 0 5.5953 -4.4250 0.6722 C 0 0 0 0 0 0 5.1425 -5.7192 0.3661 C 0 0 0 0 0 0 3.8660 -5.8971 -0.1972 C 0 0 0 0 0 0 3.0237 -4.7977 -0.4635 C 0 0 0 0 0 0 1.8008 -5.0258 -1.0089 N 0 0 0 0 0 0 -1.2116 -5.2915 -2.3346 S 0 0 0 0 0 0 -1.2517 -6.2782 -1.2428 O 0 0 0 0 0 0 -2.4708 -4.8060 -2.9281 O 0 0 0 0 0 0 -0.2142 -5.9574 -3.6590 C 0 0 0 0 0 0 -0.3547 -5.4452 -4.9644 C 0 0 0 0 0 0 0.4580 -5.9487 -6.0003 C 0 0 0 0 0 0 1.4081 -6.9530 -5.7221 C 0 0 0 0 0 0 1.5454 -7.4576 -4.4129 C 0 0 0 0 0 0 0.7308 -6.9627 -3.3787 C 0 0 0 0 0 0 2.7192 -8.6753 -4.0771 Cl 0 0 0 0 0 0 -1.7228 -1.9604 -2.3353 N 0 0 0 0 0 0 0.3384 3.8088 1.7813 H 0 0 0 0 0 0 -1.2007 3.9670 0.9147 H 0 0 0 0 0 0 -1.1882 3.6400 2.6475 H 0 0 0 0 0 0 0.9925 2.0147 0.2694 H 0 0 0 0 0 0 -0.5423 2.1590 -0.5863 H 0 0 0 0 0 0 0.3936 -0.3117 0.9572 H 0 0 0 0 0 0 -1.1415 -0.1745 0.1359 H 0 0 0 0 0 0 0.0646 0.1091 -2.0658 H 0 0 0 0 0 0 1.5974 -0.0172 -1.2353 H 0 0 0 0 0 0 5.1227 -2.3240 0.6489 H 0 0 0 0 0 0 6.5743 -4.2804 1.1063 H 0 0 0 0 0 0 5.7705 -6.5764 0.5631 H 0 0 0 0 0 0 3.5227 -6.8949 -0.4291 H 0 0 0 0 0 0 -1.0873 -4.6749 -5.1620 H 0 0 0 0 0 0 0.3537 -5.5657 -7.0053 H 0 0 0 0 0 0 2.0351 -7.3392 -6.5131 H 0 0 0 0 0 0 0.8321 -7.3397 -2.3709 H 0 0 0 0 0 0 -1.9813 -0.9855 -2.2905 H 0 0 0 0 0 0 -2.4789 -2.5685 -2.6476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02415877 > 82.6985 > 6.26915e-05 > 1 > ZINC02415877-2263 $$$$ ZINC02415946 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -4.0005 -4.4903 0.3896 C 0 0 0 0 0 0 -3.7492 -3.5132 1.3708 C 0 0 0 0 0 0 -2.6021 -2.7005 1.2760 C 0 0 0 0 0 0 -1.6899 -2.8520 0.2081 C 0 0 0 0 0 0 -1.9610 -3.8311 -0.7737 C 0 0 0 0 0 0 -3.1062 -4.6475 -0.6857 C 0 0 0 0 0 0 -0.4877 -2.0011 0.1266 C 0 0 0 0 0 0 0.8177 -2.5213 -0.0288 C 0 0 0 0 0 0 1.9072 -1.6626 -0.0874 C 0 0 0 0 0 0 1.6841 -0.2807 -0.0016 C 0 0 0 0 0 0 2.6194 0.7616 -0.0449 C 0 0 0 0 0 0 1.9931 2.0444 0.0803 C 0 0 0 0 0 0 2.8146 3.1681 0.0524 C 0 0 0 0 0 0 4.1363 3.0339 -0.0891 N 0 0 0 0 0 0 4.6096 1.7979 -0.1970 C 0 0 0 0 0 0 3.9450 0.6404 -0.1855 N 0 0 0 0 0 0 2.3049 4.4016 0.1593 N 0 0 0 0 0 0 3.0431 5.6293 0.3891 C 0 0 0 0 0 0 2.1007 6.8279 0.2710 C 0 0 0 0 0 0 0.9839 6.5850 1.1144 O 0 0 0 0 0 0 0.0419 7.6456 1.0935 C 0 0 0 0 0 0 -1.0884 7.3222 2.0792 C 0 0 0 0 0 0 -0.7166 7.7153 3.3857 O 0 0 0 0 0 0 0.2065 1.9035 0.2537 S 0 0 0 0 0 0 0.3772 0.1609 0.1513 C 0 0 0 0 0 0 -0.7152 -0.6656 0.2238 N 0 0 0 0 0 0 3.2060 -2.4106 -0.2236 C 0 0 0 0 0 0 2.7967 -3.8897 -0.0211 C 0 0 0 0 0 0 1.2526 -3.9624 -0.1113 C 0 0 0 0 0 0 -4.8809 -5.1128 0.4583 H 0 0 0 0 0 0 -4.4360 -3.3828 2.1944 H 0 0 0 0 0 0 -2.4125 -1.9460 2.0261 H 0 0 0 0 0 0 -1.2877 -3.9463 -1.6097 H 0 0 0 0 0 0 -3.3008 -5.3898 -1.4462 H 0 0 0 0 0 0 5.6803 1.7175 -0.3099 H 0 0 0 0 0 0 1.3234 4.4757 0.3869 H 0 0 0 0 0 0 3.4855 5.5921 1.3854 H 0 0 0 0 0 0 3.8633 5.7147 -0.3252 H 0 0 0 0 0 0 2.6180 7.7426 0.5652 H 0 0 0 0 0 0 1.7725 6.9501 -0.7628 H 0 0 0 0 0 0 0.5065 8.6041 1.3327 H 0 0 0 0 0 0 -0.3684 7.7259 0.0857 H 0 0 0 0 0 0 -1.9891 7.8727 1.8047 H 0 0 0 0 0 0 -1.3365 6.2603 2.0501 H 0 0 0 0 0 0 -1.3307 7.3478 4.0028 H 0 0 0 0 0 0 3.6168 -2.2387 -1.2189 H 0 0 0 0 0 0 3.9368 -2.0800 0.5153 H 0 0 0 0 0 0 3.0926 -4.1889 0.9852 H 0 0 0 0 0 0 3.2967 -4.5677 -0.7134 H 0 0 0 0 0 0 0.8173 -4.5583 0.6923 H 0 0 0 0 0 0 0.9411 -4.3852 -1.0665 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 26 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 25 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02415946 > -73.494 > 7.76359e-05 > 1 > ZINC02415946-2264 $$$$ ZINC02416360 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.6015 4.7371 -1.0069 C 0 0 0 0 0 0 9.3810 3.8860 0.1082 O 0 0 0 0 0 0 8.2563 3.0907 0.1070 C 0 0 0 0 0 0 8.0750 2.2421 1.2169 C 0 0 0 0 0 0 6.9548 1.3932 1.3030 C 0 0 0 0 0 0 5.9933 1.3846 0.2729 C 0 0 0 0 0 0 6.1664 2.2293 -0.8432 C 0 0 0 0 0 0 7.2885 3.0768 -0.9281 C 0 0 0 0 0 0 4.7794 0.4793 0.3641 C 0 0 0 0 0 0 3.5480 1.2429 0.2529 N 0 0 0 0 0 0 2.3360 0.6985 0.1051 C 0 0 0 0 0 0 2.1717 -0.5190 0.0487 O 0 0 0 0 0 0 1.2358 1.6572 0.0159 C 0 0 0 0 0 0 1.3759 2.9951 0.0924 C 0 0 0 0 0 0 0.1708 3.9106 0.0005 C 0 0 0 0 0 0 -1.1857 3.2122 -0.1834 C 0 0 0 0 0 0 -2.1902 3.9151 -0.2804 O 0 0 0 0 0 0 -1.2123 1.8516 -0.2377 N 0 0 0 0 0 0 -0.0188 1.0979 -0.1516 N 0 0 0 0 0 0 -2.4033 1.0894 -0.4154 C 0 0 0 0 0 0 -3.5499 1.3241 0.3796 C 0 0 0 0 0 0 -4.7068 0.5381 0.2119 C 0 0 0 0 0 0 -4.7253 -0.4938 -0.7444 C 0 0 0 0 0 0 -3.5863 -0.7415 -1.5329 C 0 0 0 0 0 0 -2.4283 0.0435 -1.3674 C 0 0 0 0 0 0 -6.2865 -1.5564 -0.9689 Br 0 0 0 0 0 0 8.7977 5.4662 -1.1169 H 0 0 0 0 0 0 10.5293 5.2898 -0.8593 H 0 0 0 0 0 0 9.7018 4.1659 -1.9308 H 0 0 0 0 0 0 8.8078 2.2442 2.0107 H 0 0 0 0 0 0 6.8402 0.7526 2.1656 H 0 0 0 0 0 0 5.4410 2.2248 -1.6441 H 0 0 0 0 0 0 7.3854 3.7055 -1.7997 H 0 0 0 0 0 0 4.7788 -0.0709 1.3067 H 0 0 0 0 0 0 4.8338 -0.2623 -0.4355 H 0 0 0 0 0 0 3.6259 2.2445 0.3030 H 0 0 0 0 0 0 2.3300 3.4816 0.2259 H 0 0 0 0 0 0 0.1212 4.5154 0.9057 H 0 0 0 0 0 0 0.3156 4.5967 -0.8337 H 0 0 0 0 0 0 -0.0829 0.0868 -0.1213 H 0 0 0 0 0 0 -3.5486 2.1125 1.1188 H 0 0 0 0 0 0 -5.5816 0.7266 0.8164 H 0 0 0 0 0 0 -3.6049 -1.5339 -2.2666 H 0 0 0 0 0 0 -1.5652 -0.1525 -1.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02416360 > 1.06436 > 9.0331e-05 > 1 > ZINC02416360-2265 $$$$ ZINC02416852 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.2594 5.5950 -0.2670 C 0 0 0 0 0 0 1.0245 6.2342 -0.4785 C 0 0 0 0 0 0 -0.1524 5.4672 -0.5745 C 0 0 0 0 0 0 -0.1152 4.0629 -0.4610 C 0 0 0 0 0 0 1.1406 3.4118 -0.2480 C 0 0 0 0 0 0 2.3108 4.1922 -0.1538 C 0 0 0 0 0 0 1.2187 2.0639 -0.1451 N 0 0 0 0 0 0 0.0695 1.3630 -0.2501 C 0 0 0 0 0 0 -1.1791 2.0120 -0.4252 C 0 0 0 0 0 0 -1.2632 3.3526 -0.5515 N 0 0 0 0 0 0 -2.3009 1.2771 -0.4546 N 0 0 0 0 0 0 -3.9316 1.7571 -0.2441 S 0 0 0 0 0 0 -4.7139 0.5957 -0.6919 O 0 0 0 0 0 0 -4.0335 2.2631 1.1321 O 0 0 0 0 0 0 -4.2676 3.0912 -1.3787 C 0 0 0 0 0 0 -4.4491 2.9787 -2.7317 C 0 0 0 0 0 0 -4.6988 4.2342 -3.3642 C 0 0 0 0 0 0 -4.7057 5.2834 -2.4801 C 0 0 0 0 0 0 -4.4046 4.7467 -0.8453 S 0 0 0 0 0 0 0.1456 0.0158 -0.1994 N 0 0 0 0 0 0 1.3409 -0.7877 0.0072 C 0 0 0 0 0 0 2.1377 -0.9498 -1.3020 C 0 0 0 0 0 0 3.3866 -1.8200 -1.0907 C 0 0 0 0 0 0 3.0195 -3.1910 -0.5007 C 0 0 0 0 0 0 2.2179 -3.0344 0.8014 C 0 0 0 0 0 0 0.9693 -2.1644 0.5865 C 0 0 0 0 0 0 3.1671 6.1787 -0.1910 H 0 0 0 0 0 0 0.9782 7.3117 -0.5649 H 0 0 0 0 0 0 -1.1041 5.9524 -0.7332 H 0 0 0 0 0 0 3.2565 3.6970 0.0074 H 0 0 0 0 0 0 -2.1524 0.3426 -0.1229 H 0 0 0 0 0 0 -4.4109 2.0433 -3.2704 H 0 0 0 0 0 0 -4.8641 4.3200 -4.4289 H 0 0 0 0 0 0 -4.8708 6.3325 -2.6810 H 0 0 0 0 0 0 -0.6385 -0.4860 -0.5819 H 0 0 0 0 0 0 1.9726 -0.2760 0.7364 H 0 0 0 0 0 0 1.5085 -1.3994 -2.0712 H 0 0 0 0 0 0 2.4398 0.0269 -1.6823 H 0 0 0 0 0 0 4.0773 -1.3059 -0.4209 H 0 0 0 0 0 0 3.9136 -1.9496 -2.0365 H 0 0 0 0 0 0 3.9243 -3.7708 -0.3141 H 0 0 0 0 0 0 2.4346 -3.7581 -1.2262 H 0 0 0 0 0 0 2.8491 -2.5819 1.5676 H 0 0 0 0 0 0 1.9278 -4.0147 1.1808 H 0 0 0 0 0 0 0.4466 -2.0414 1.5363 H 0 0 0 0 0 0 0.2818 -2.6829 -0.0831 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02416852 > -10.9017 > 0.000101464 > 1 > ZINC02416852-2266 $$$$ ZINC02417315 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3638 2.0160 -9.5737 C 0 0 0 0 0 0 0.1102 1.8901 -8.1845 O 0 0 0 0 0 0 -1.2856 1.8726 -7.8880 C 0 0 0 0 0 0 -1.4925 1.7386 -6.3781 C 0 0 0 0 0 0 -2.6359 1.6985 -5.9282 O 0 0 0 0 0 0 -0.3626 1.6735 -5.6592 N 0 0 0 0 0 0 -0.1686 1.5555 -4.2698 C 0 0 0 0 0 0 -1.1724 1.4769 -3.3397 N 0 0 0 0 0 0 -0.4327 1.3816 -2.2524 C 0 0 0 0 0 0 0.8811 1.4272 -2.4700 N 0 0 0 0 0 0 1.0818 1.5035 -3.8086 N 0 0 0 0 0 0 1.9499 1.2941 -1.4802 C 0 0 2 0 0 0 2.2626 0.2505 -1.5228 H 0 0 0 0 0 0 1.3969 1.5643 -0.0527 C 0 0 0 0 0 0 0.0037 0.9340 0.1825 C 0 0 2 0 0 0 0.1176 -0.1514 0.1958 H 0 0 0 0 0 0 -0.8522 1.2378 -0.9482 N 0 0 0 0 0 0 -0.5957 1.3516 1.5137 C 0 0 0 0 0 0 -1.2616 2.5901 1.6464 C 0 0 0 0 0 0 -1.8071 2.9731 2.8871 C 0 0 0 0 0 0 -1.6873 2.1216 4.0021 C 0 0 0 0 0 0 -1.0202 0.8878 3.8761 C 0 0 0 0 0 0 -0.4744 0.5046 2.6352 C 0 0 0 0 0 0 3.1557 2.1769 -1.7961 C 0 0 0 0 0 0 3.0003 3.5710 -1.9695 C 0 0 0 0 0 0 4.1167 4.3809 -2.2554 C 0 0 0 0 0 0 5.3955 3.8040 -2.3678 C 0 0 0 0 0 0 5.5576 2.4166 -2.1939 C 0 0 0 0 0 0 4.4419 1.6049 -1.9083 C 0 0 0 0 0 0 6.7625 4.7954 -2.7179 Cl 0 0 0 0 0 0 -0.0616 1.1801 -10.1308 H 0 0 0 0 0 0 -0.0489 2.9455 -9.9685 H 0 0 0 0 0 0 1.4393 2.0247 -9.7516 H 0 0 0 0 0 0 -1.7739 1.0346 -8.3879 H 0 0 0 0 0 0 -1.7625 2.7925 -8.2298 H 0 0 0 0 0 0 0.4734 1.7224 -6.2232 H 0 0 0 0 0 0 1.3039 2.6420 0.0884 H 0 0 0 0 0 0 2.1070 1.2245 0.7020 H 0 0 0 0 0 0 -1.8502 1.1891 -0.7999 H 0 0 0 0 0 0 -1.3523 3.2509 0.7960 H 0 0 0 0 0 0 -2.3167 3.9211 2.9831 H 0 0 0 0 0 0 -2.1060 2.4154 4.9538 H 0 0 0 0 0 0 -0.9273 0.2353 4.7322 H 0 0 0 0 0 0 0.0365 -0.4433 2.5489 H 0 0 0 0 0 0 2.0215 4.0221 -1.8921 H 0 0 0 0 0 0 3.9934 5.4453 -2.3914 H 0 0 0 0 0 0 6.5400 1.9765 -2.2819 H 0 0 0 0 0 0 4.5808 0.5413 -1.7803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02417315 > 12_R_10_24_14_13 > 15_S_17_18_14_16 > -13.5172 > 9.79073e-05 > 1 > 12_R_10_24_14_13 > 15_S_17_18_14_16 > 12_R_10_24_14_13 > 15_S_17_18_14_16 > ZINC02417315-2267 $$$$ ZINC02417426 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.0716 -0.2488 1.5913 C 0 0 0 0 0 0 -5.4328 1.2262 1.5028 C 0 0 0 0 0 0 -6.7145 1.6459 1.5040 C 0 0 0 0 0 0 -7.0443 3.0469 1.4197 C 0 0 0 0 0 0 -6.0493 3.9428 1.3387 C 0 0 0 0 0 0 -4.6857 3.5626 1.3330 N 0 0 0 0 0 0 -4.3261 2.1784 1.4158 C 0 0 0 0 0 0 -3.0745 1.8297 1.4105 N 0 0 0 0 0 0 -2.0603 2.7817 1.3267 C 0 0 0 0 0 0 -2.3391 4.0949 1.2461 C 0 0 0 0 0 0 -3.7360 4.5468 1.2463 C 0 0 0 0 0 0 -4.0164 5.7457 1.1712 O 0 0 0 0 0 0 -1.2815 5.0769 1.1611 C 0 0 0 0 0 0 0.0119 4.6912 1.1632 C 0 0 0 0 0 0 0.2940 3.2761 1.2434 C 0 0 0 0 0 0 2.2976 3.5905 1.1553 H 0 0 0 0 0 0 -0.7172 2.3420 1.3267 N 0 0 0 0 0 0 -0.3920 0.8757 1.4173 C 0 0 0 0 0 0 0.2738 0.3241 0.1393 C 0 0 0 0 0 0 0.3359 0.4977 2.7243 C 0 0 0 0 0 0 1.0956 5.6956 1.0817 C 0 0 0 0 0 0 2.2864 5.4004 0.9776 O 0 0 0 0 0 0 0.7152 6.9792 1.1523 N 0 0 0 0 0 0 1.6370 8.1063 1.2154 C 0 0 0 0 0 0 0.9197 9.3937 1.5869 C 0 0 0 0 0 0 0.7932 10.4181 0.6235 C 0 0 0 0 0 0 0.1332 11.6201 0.9441 C 0 0 0 0 0 0 -0.4057 11.8059 2.2309 C 0 0 0 0 0 0 -0.2850 10.7884 3.1963 C 0 0 0 0 0 0 0.3740 9.5842 2.8807 C 0 0 0 0 0 0 0.4877 8.3529 4.0893 Cl 0 0 0 0 0 0 -4.4677 -0.4450 2.4780 H 0 0 0 0 0 0 -5.9642 -0.8725 1.6521 H 0 0 0 0 0 0 -4.5071 -0.5607 0.7118 H 0 0 0 0 0 0 -7.5178 0.9250 1.5692 H 0 0 0 0 0 0 -8.0774 3.3696 1.4221 H 0 0 0 0 0 0 -6.2549 5.0040 1.2744 H 0 0 0 0 0 0 -1.5731 6.1161 1.0936 H 0 0 0 0 0 0 -1.3217 0.3151 1.4777 H 0 0 0 0 0 0 -0.0826 -0.6860 -0.0701 H 0 0 0 0 0 0 1.3592 0.2633 0.2172 H 0 0 0 0 0 0 0.0353 0.9298 -0.7364 H 0 0 0 0 0 0 1.4164 0.4213 2.6030 H 0 0 0 0 0 0 0.1394 1.2169 3.5210 H 0 0 0 0 0 0 -0.0084 -0.4732 3.0849 H 0 0 0 0 0 0 -0.2607 7.2094 1.2561 H 0 0 0 0 0 0 2.4185 7.9160 1.9541 H 0 0 0 0 0 0 2.1416 8.2156 0.2539 H 0 0 0 0 0 0 1.2043 10.2920 -0.3680 H 0 0 0 0 0 0 0.0422 12.4030 0.2037 H 0 0 0 0 0 0 -0.9101 12.7293 2.4786 H 0 0 0 0 0 0 -0.6990 10.9328 4.1839 H 0 0 0 0 0 0 1.5816 2.8581 1.2385 N 0 3 0 0 0 0 1.8618 1.8907 1.2977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 17 1 0 0 0 15 53 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02417426 > 83.9767 > 0.000101283 > 1 > ZINC02417426-2268 $$$$ ZINC02417661 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -4.1438 -3.0614 -3.7856 C 0 0 0 0 0 0 -3.7773 -3.4908 -5.0720 C 0 0 0 0 0 0 -2.4219 -3.7183 -5.3723 C 0 0 0 0 0 0 -1.4147 -3.5240 -4.4041 C 0 0 0 0 0 0 -1.7894 -3.0870 -3.0901 C 0 0 0 0 0 0 -3.1528 -2.8629 -2.8073 C 0 0 0 0 0 0 -0.8737 -2.8794 -2.1088 N 0 0 0 0 0 0 0.4105 -3.1110 -2.4173 C 0 0 0 0 0 0 1.5707 -2.9823 -1.6031 C 0 0 0 0 0 0 2.6055 -3.2971 -2.4547 C 0 0 0 0 0 0 2.1435 -3.6386 -3.7305 N 0 0 0 0 0 0 0.7575 -3.5308 -3.7250 C 0 0 0 0 0 0 -0.1214 -3.7511 -4.7435 N 0 0 0 0 0 0 2.9563 -4.0152 -4.8759 C 0 0 0 0 0 0 3.3919 -5.4877 -4.8186 C 0 0 1 0 0 0 2.5209 -6.1315 -4.6775 H 0 0 0 0 0 0 4.1850 -5.9542 -6.0375 C 0 0 0 0 0 0 5.0207 -7.1103 -5.5034 C 0 0 0 0 0 0 4.8947 -6.9960 -3.9819 C 0 0 0 0 0 0 4.3150 -5.7179 -3.7647 O 0 0 0 0 0 0 3.9612 -3.3053 -2.1305 N 0 0 0 0 0 0 1.5575 -2.4638 0.0873 S 0 0 0 0 0 0 2.9445 -2.4781 0.5864 O 0 0 0 0 0 0 0.5162 -3.2154 0.8074 O 0 0 0 0 0 0 1.0403 -0.7585 -0.0294 C 0 0 0 0 0 0 2.0007 0.2495 -0.2472 C 0 0 0 0 0 0 1.5846 1.5903 -0.3741 C 0 0 0 0 0 0 0.2139 1.9110 -0.2902 C 0 0 0 0 0 0 -0.7413 0.8959 -0.0777 C 0 0 0 0 0 0 -0.3288 -0.4422 0.0554 C 0 0 0 0 0 0 -2.4168 1.2939 0.0098 Cl 0 0 0 0 0 0 -5.1826 -2.8844 -3.5460 H 0 0 0 0 0 0 -4.5330 -3.6460 -5.8286 H 0 0 0 0 0 0 -2.1463 -4.0474 -6.3633 H 0 0 0 0 0 0 -3.4406 -2.5340 -1.8192 H 0 0 0 0 0 0 2.3819 -3.8321 -5.7844 H 0 0 0 0 0 0 3.8245 -3.3571 -4.9191 H 0 0 0 0 0 0 3.5412 -6.2427 -6.8689 H 0 0 0 0 0 0 4.8455 -5.1582 -6.3842 H 0 0 0 0 0 0 6.0587 -7.0182 -5.8252 H 0 0 0 0 0 0 4.6472 -8.0749 -5.8491 H 0 0 0 0 0 0 5.8538 -7.0876 -3.4713 H 0 0 0 0 0 0 4.2266 -7.7653 -3.5911 H 0 0 0 0 0 0 4.2148 -3.2012 -1.1502 H 0 0 0 0 0 0 4.5583 -3.9595 -2.6283 H 0 0 0 0 0 0 3.0479 -0.0128 -0.3112 H 0 0 0 0 0 0 2.3146 2.3704 -0.5362 H 0 0 0 0 0 0 -0.1089 2.9375 -0.3896 H 0 0 0 0 0 0 -1.0537 -1.2281 0.2137 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02417661 > 15_R_20_14_17_16 > 91.0048 > 6.34621e-05 > 1 > 15_R_20_14_17_16 > 15_R_20_14_17_16 > ZINC02417661-2269 $$$$ ZINC02417662 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 5.8459 5.2673 -3.8052 C 0 0 0 0 0 0 6.0231 4.7377 -5.0943 C 0 0 0 0 0 0 5.5396 3.4508 -5.3928 C 0 0 0 0 0 0 4.8762 2.6739 -4.4203 C 0 0 0 0 0 0 4.6967 3.2143 -3.1036 C 0 0 0 0 0 0 5.1870 4.5064 -2.8226 C 0 0 0 0 0 0 4.0676 2.5233 -2.1181 N 0 0 0 0 0 0 3.6232 1.2960 -2.4252 C 0 0 0 0 0 0 2.9387 0.3541 -1.6067 C 0 0 0 0 0 0 2.6862 -0.6978 -2.4582 C 0 0 0 0 0 0 3.2017 -0.4660 -3.7382 N 0 0 0 0 0 0 3.8016 0.7882 -3.7355 C 0 0 0 0 0 0 4.4230 1.4411 -4.7582 N 0 0 0 0 0 0 3.1113 -1.3559 -4.8846 C 0 0 0 0 0 0 4.1690 -2.4696 -4.8388 C 0 0 2 0 0 0 5.1633 -2.0376 -4.7057 H 0 0 0 0 0 0 4.1655 -3.3873 -6.0595 C 0 0 0 0 0 0 4.7533 -4.6902 -5.5332 C 0 0 0 0 0 0 4.7308 -4.5270 -4.0111 C 0 0 0 0 0 0 3.9159 -3.3862 -3.7844 O 0 0 0 0 0 0 2.0181 -1.8765 -2.1304 N 0 0 0 0 0 0 2.5112 0.6215 0.0881 S 0 0 0 0 0 0 3.6892 1.1459 0.7988 O 0 0 0 0 0 0 1.8343 -0.5877 0.5907 O 0 0 0 0 0 0 1.2922 1.9224 -0.0153 C 0 0 0 0 0 0 -0.0629 1.5954 -0.2219 C 0 0 0 0 0 0 -1.0169 2.6265 -0.3384 C 0 0 0 0 0 0 -0.6083 3.9737 -0.2554 C 0 0 0 0 0 0 0.7502 4.2927 -0.0542 C 0 0 0 0 0 0 1.7038 3.2661 0.0685 C 0 0 0 0 0 0 1.2444 5.9425 0.0323 Cl 0 0 0 0 0 0 6.2143 6.2549 -3.5669 H 0 0 0 0 0 0 6.5288 5.3160 -5.8543 H 0 0 0 0 0 0 5.6780 3.0496 -6.3859 H 0 0 0 0 0 0 5.0548 4.9182 -1.8325 H 0 0 0 0 0 0 2.1068 -1.7785 -4.9198 H 0 0 0 0 0 0 3.2320 -0.7651 -5.7930 H 0 0 0 0 0 0 3.1429 -3.5605 -6.3976 H 0 0 0 0 0 0 4.7300 -2.9724 -6.8952 H 0 0 0 0 0 0 5.7723 -4.8485 -5.8882 H 0 0 0 0 0 0 4.1517 -5.5424 -5.8514 H 0 0 0 0 0 0 5.7345 -4.3339 -3.6288 H 0 0 0 0 0 0 4.3350 -5.4044 -3.4987 H 0 0 0 0 0 0 1.8098 -2.0460 -1.1486 H 0 0 0 0 0 0 2.2816 -2.7197 -2.6323 H 0 0 0 0 0 0 -0.3600 0.5575 -0.2853 H 0 0 0 0 0 0 -2.0589 2.3849 -0.4918 H 0 0 0 0 0 0 -1.3366 4.7668 -0.3468 H 0 0 0 0 0 0 2.7482 3.5004 0.2181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02417662 > 15_S_20_14_17_16 > 91.0048 > 3.81876e-05 > 1 > 15_S_20_14_17_16 > 15_S_20_14_17_16 > ZINC02417662-2270 $$$$ ZINC02417667 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0274 6.6383 -10.6640 C 0 0 0 0 0 0 -1.9455 5.6201 -9.5255 C 0 0 0 0 0 0 -1.8116 6.3283 -8.3021 O 0 0 0 0 0 0 -1.7300 5.6058 -7.1320 C 0 0 0 0 0 0 -1.6133 6.3404 -5.9367 C 0 0 0 0 0 0 -1.5239 5.6900 -4.6914 C 0 0 0 0 0 0 -1.5579 4.2777 -4.6209 C 0 0 0 0 0 0 -1.6618 3.5379 -5.8172 C 0 0 0 0 0 0 -1.7516 4.1917 -7.0615 C 0 0 0 0 0 0 -1.4508 3.5458 -3.4070 N 0 0 0 0 0 0 -1.6896 3.9453 -2.1446 C 0 0 0 0 0 0 -2.0994 5.0662 -1.8451 O 0 0 0 0 0 0 -1.4522 2.9124 -1.1349 C 0 0 0 0 0 0 -0.9173 1.7002 -1.3830 C 0 0 0 0 0 0 -0.6937 0.7032 -0.2629 C 0 0 0 0 0 0 -1.1027 1.1731 1.1418 C 0 0 0 0 0 0 -0.9502 0.3926 2.0798 O 0 0 0 0 0 0 -1.6204 2.4249 1.2810 N 0 0 0 0 0 0 -1.8027 3.2642 0.1575 N 0 0 0 0 0 0 -2.0442 2.9732 2.5264 C 0 0 0 0 0 0 -1.2150 2.9206 3.6716 C 0 0 0 0 0 0 -1.6373 3.4981 4.8851 C 0 0 0 0 0 0 -2.8870 4.1405 4.9630 C 0 0 0 0 0 0 -3.7145 4.2068 3.8265 C 0 0 0 0 0 0 -3.2944 3.6295 2.6121 C 0 0 0 0 0 0 -3.4029 4.8487 6.4481 Cl 0 0 0 0 0 0 -2.8838 7.3001 -10.5336 H 0 0 0 0 0 0 -1.1297 7.2557 -10.6997 H 0 0 0 0 0 0 -2.1313 6.1401 -11.6279 H 0 0 0 0 0 0 -1.0879 4.9638 -9.6816 H 0 0 0 0 0 0 -2.8489 5.0083 -9.5149 H 0 0 0 0 0 0 -1.5897 7.4195 -5.9767 H 0 0 0 0 0 0 -1.4224 6.2990 -3.8057 H 0 0 0 0 0 0 -1.6816 2.4584 -5.7950 H 0 0 0 0 0 0 -1.8361 3.5842 -7.9491 H 0 0 0 0 0 0 -1.2138 2.5741 -3.5025 H 0 0 0 0 0 0 -0.6111 1.3772 -2.3660 H 0 0 0 0 0 0 -1.2448 -0.2091 -0.4901 H 0 0 0 0 0 0 0.3632 0.4388 -0.2363 H 0 0 0 0 0 0 -2.1024 4.2210 0.3095 H 0 0 0 0 0 0 -0.2521 2.4322 3.6256 H 0 0 0 0 0 0 -1.0023 3.4478 5.7572 H 0 0 0 0 0 0 -4.6735 4.6997 3.8892 H 0 0 0 0 0 0 -3.9452 3.6806 1.7513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02417667 > 15.0841 > 6.09148e-05 > 1 > ZINC02417667-2271 $$$$ ZINC02418334 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.7902 -6.1560 -0.2792 C 0 0 0 0 0 0 -0.6382 -4.6932 -0.0455 C 0 0 0 0 0 0 -1.1572 -4.0822 1.0241 N 0 0 0 0 0 0 -0.8896 -2.7213 1.0310 N 0 0 0 0 0 0 -0.1752 -2.3382 -0.0333 C 0 0 0 0 0 0 0.2330 -3.6346 -1.1470 S 0 0 0 0 0 0 0.3481 -0.6877 -0.3574 S 0 0 0 0 0 0 -0.3501 0.1381 1.1165 C 0 0 0 0 0 0 -0.0892 1.6429 1.1946 C 0 0 0 0 0 0 -0.4897 2.2914 2.1606 O 0 0 0 0 0 0 0.5782 2.2189 0.1884 N 0 0 0 0 0 0 0.8503 3.5823 0.1993 N 0 0 0 0 0 0 1.6491 4.2067 -0.7458 C 0 0 0 0 0 0 2.2416 3.5593 -1.7674 C 0 0 0 0 0 0 1.8537 5.6495 -0.5156 C 0 0 0 0 0 0 0.7776 6.4711 -0.1091 C 0 0 0 0 0 0 0.9660 7.8514 0.0997 C 0 0 0 0 0 0 2.2357 8.4321 -0.0981 C 0 0 0 0 0 0 3.3129 7.6203 -0.5095 C 0 0 0 0 0 0 3.1207 6.2407 -0.7199 C 0 0 0 0 0 0 2.4268 9.8164 0.1115 N 0 0 0 0 0 0 3.5361 10.4024 0.6996 C 0 0 0 0 0 0 3.3456 11.7556 0.7212 C 0 0 0 0 0 0 2.0801 12.0201 0.1285 C 0 0 0 0 0 0 1.5370 10.8201 -0.2360 C 0 0 0 0 0 0 -0.3487 -6.7122 0.5478 H 0 0 0 0 0 0 -1.8470 -6.4131 -0.3504 H 0 0 0 0 0 0 -0.2940 -6.4485 -1.2044 H 0 0 0 0 0 0 0.0606 -0.3231 2.0153 H 0 0 0 0 0 0 -1.4289 -0.0192 1.1403 H 0 0 0 0 0 0 0.9080 1.6933 -0.6085 H 0 0 0 0 0 0 0.5297 4.0791 1.0252 H 0 0 0 0 0 0 2.8666 4.0882 -2.4723 H 0 0 0 0 0 0 2.1202 2.5001 -1.9319 H 0 0 0 0 0 0 -0.2058 6.0476 0.0349 H 0 0 0 0 0 0 0.1335 8.4614 0.4180 H 0 0 0 0 0 0 4.2880 8.0544 -0.6736 H 0 0 0 0 0 0 3.9586 5.6340 -1.0299 H 0 0 0 0 0 0 4.3594 9.8010 1.0576 H 0 0 0 0 0 0 4.0412 12.4789 1.1223 H 0 0 0 0 0 0 1.6175 12.9860 -0.0164 H 0 0 0 0 0 0 0.5984 10.5894 -0.7192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02418334 > -14.4139 > 0.000105784 > 1 > ZINC02418334-2272 $$$$ ZINC02419840 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.0749 4.2229 -4.3550 C 0 0 0 0 0 0 -1.6915 4.1075 -4.0586 O 0 0 0 0 0 0 -1.3069 3.2695 -3.0330 C 0 0 0 0 0 0 -2.2171 2.4455 -2.3094 C 0 0 0 0 0 0 -1.7737 1.6273 -1.2480 C 0 0 0 0 0 0 -0.4077 1.6464 -0.9221 C 0 0 0 0 0 0 0.4831 2.4314 -1.6215 C 0 0 0 0 0 0 0.0703 3.2536 -2.6882 C 0 0 0 0 0 0 0.9748 4.0510 -3.3406 O 0 0 0 0 0 0 1.3154 3.5884 -4.6374 C 0 0 0 0 0 0 1.8036 2.2291 -1.0230 C 0 0 0 0 0 0 2.8659 2.7401 -1.3701 O 0 0 0 0 0 0 1.6599 1.3613 0.0238 O 0 0 0 0 0 0 0.3270 0.9338 0.1763 C 0 0 1 0 0 0 0.2842 -0.1517 0.0710 H 0 0 0 0 0 0 -0.1718 1.2225 1.5268 N 0 0 1 0 0 0 -0.3118 2.5931 1.7745 N 0 0 0 0 0 0 -1.5264 3.1374 1.9300 C 0 0 0 0 0 0 -2.5424 2.4496 2.0291 O 0 0 0 0 0 0 -1.5820 4.6113 1.9825 C 0 0 0 0 0 0 -2.3757 5.4562 2.7230 C 0 0 0 0 0 0 -2.1375 6.8499 2.4145 C 0 0 0 0 0 0 -2.7121 8.0359 2.9312 C 0 0 0 0 0 0 -2.3253 9.3125 2.4795 C 0 0 0 0 0 0 -1.3397 9.4355 1.4846 C 0 0 0 0 0 0 -0.7434 8.2822 0.9443 C 0 0 0 0 0 0 -1.1359 7.0110 1.4037 C 0 0 0 0 0 0 -0.5285 5.4511 0.8700 S 0 0 0 0 0 0 -3.5300 5.0291 3.9016 Cl 0 0 0 0 0 0 -3.6408 4.5730 -3.4905 H 0 0 0 0 0 0 -3.2108 4.9518 -5.1538 H 0 0 0 0 0 0 -3.4889 3.2750 -4.7009 H 0 0 0 0 0 0 -3.2708 2.4338 -2.5410 H 0 0 0 0 0 0 -2.4720 1.0249 -0.6837 H 0 0 0 0 0 0 1.6768 2.5596 -4.6053 H 0 0 0 0 0 0 0.4701 3.6400 -5.3237 H 0 0 0 0 0 0 2.1129 4.2092 -5.0453 H 0 0 0 0 0 0 -1.0542 0.7573 1.7463 H 0 0 0 0 0 0 0.5028 3.1853 1.7039 H 0 0 0 0 0 0 -3.4710 7.9462 3.6942 H 0 0 0 0 0 0 -2.7866 10.1973 2.8963 H 0 0 0 0 0 0 -1.0428 10.4153 1.1351 H 0 0 0 0 0 0 0.0126 8.3660 0.1767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC02419840 > 14_R_13_16_6_15 > 34.5269 > 0.000130306 > 1 > 14_R_13_16_6_15 > 16_S_17_14_38 > 14_R_13_16_6_15 > 16_S_17_14_38 > ZINC02419840-2273 $$$$ ZINC02419841 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.5273 -4.6365 -5.0288 C 0 0 0 0 0 0 -2.5882 -4.4102 -3.6289 O 0 0 0 0 0 0 -1.4348 -4.5599 -2.8881 C 0 0 0 0 0 0 -0.1596 -4.8349 -3.4620 C 0 0 0 0 0 0 0.9880 -4.9776 -2.6515 C 0 0 0 0 0 0 0.8379 -4.8436 -1.2616 C 0 0 0 0 0 0 -0.3902 -4.5772 -0.6955 C 0 0 0 0 0 0 -1.5497 -4.4239 -1.4806 C 0 0 0 0 0 0 -2.7641 -4.1713 -0.8988 O 0 0 0 0 0 0 -3.1361 -2.8040 -0.9375 C 0 0 0 0 0 0 -0.1924 -4.4788 0.7529 C 0 0 0 0 0 0 -1.0431 -4.2313 1.6042 O 0 0 0 0 0 0 1.1364 -4.6782 1.0063 O 0 0 0 0 0 0 1.8689 -4.9100 -0.1739 C 0 0 2 0 0 0 2.3492 -5.8883 -0.1138 H 0 0 0 0 0 0 2.9582 -3.9409 -0.3425 N 0 0 1 0 0 0 2.4723 -2.6405 -0.5185 N 0 0 0 0 0 0 2.6668 -1.7003 0.4148 C 0 0 0 0 0 0 3.4110 -1.8799 1.3769 O 0 0 0 0 0 0 1.9541 -0.4225 0.2105 C 0 0 0 0 0 0 2.3262 0.8704 0.4982 C 0 0 0 0 0 0 1.2900 1.8286 0.1785 C 0 0 0 0 0 0 1.2460 3.2379 0.3024 C 0 0 0 0 0 0 0.1164 3.9875 -0.0782 C 0 0 0 0 0 0 -1.0140 3.3356 -0.6011 C 0 0 0 0 0 0 -1.0122 1.9365 -0.7413 C 0 0 0 0 0 0 0.1223 1.1962 -0.3585 C 0 0 0 0 0 0 0.3379 -0.5453 -0.4452 S 0 0 0 0 0 0 3.8099 1.4057 1.1428 Cl 0 0 0 0 0 0 -3.5249 -4.5252 -5.4536 H 0 0 0 0 0 0 -1.8773 -3.9126 -5.5216 H 0 0 0 0 0 0 -2.1841 -5.6469 -5.2557 H 0 0 0 0 0 0 -0.0361 -4.9403 -4.5287 H 0 0 0 0 0 0 1.9561 -5.1795 -3.0878 H 0 0 0 0 0 0 -3.2225 -2.4376 -1.9610 H 0 0 0 0 0 0 -4.1040 -2.6766 -0.4531 H 0 0 0 0 0 0 -2.4116 -2.1866 -0.4048 H 0 0 0 0 0 0 3.5841 -3.9166 0.4653 H 0 0 0 0 0 0 1.8523 -2.4592 -1.2948 H 0 0 0 0 0 0 2.1114 3.7427 0.7058 H 0 0 0 0 0 0 0.1177 5.0632 0.0331 H 0 0 0 0 0 0 -1.8832 3.9107 -0.8914 H 0 0 0 0 0 0 -1.8784 1.4279 -1.1389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC02419841 > 14_S_13_16_6_15 > 34.5345 > 7.26128e-05 > 1 > 14_S_13_16_6_15 > 16_S_17_14_38 > 14_S_13_16_6_15 > 16_S_17_14_38 > ZINC02419841-2274 $$$$ ZINC02421760 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.1556 -4.7606 2.4894 C 0 0 0 0 0 0 -0.3040 -3.2660 2.2907 C 0 0 0 0 0 0 0.7519 -2.3979 2.6263 C 0 0 0 0 0 0 0.6109 -1.0097 2.4445 C 0 0 0 0 0 0 -0.5917 -0.4709 1.9239 C 0 0 0 0 0 0 -1.6507 -1.3442 1.5883 C 0 0 0 0 0 0 -1.5045 -2.7401 1.7746 C 0 0 0 0 0 0 -2.8168 -0.7173 1.0763 N 0 0 0 0 0 0 -3.9795 -1.2305 0.6422 C 0 0 0 0 0 0 -4.2381 -2.4334 0.6154 O 0 0 0 0 0 0 -4.9402 -0.2231 0.1880 C 0 0 0 0 0 0 -4.7312 1.1086 0.2133 C 0 0 0 0 0 0 -5.7962 2.0738 -0.2694 C 0 0 0 0 0 0 -7.0982 1.4338 -0.7755 C 0 0 0 0 0 0 -7.9855 2.1774 -1.1909 O 0 0 0 0 0 0 -7.2069 0.0768 -0.7473 N 0 0 0 0 0 0 -6.1396 -0.7275 -0.2850 N 0 0 0 0 0 0 -8.3554 -0.6356 -1.1994 C 0 0 0 0 0 0 -9.6557 -0.2782 -0.7715 C 0 0 0 0 0 0 -10.7760 -1.0152 -1.2031 C 0 0 0 0 0 0 -10.6062 -2.1199 -2.0579 C 0 0 0 0 0 0 -9.3159 -2.4893 -2.4808 C 0 0 0 0 0 0 -8.1940 -1.7535 -2.0509 C 0 0 0 0 0 0 -12.1187 -3.1162 -2.6384 Br 0 0 0 0 0 0 -0.8059 0.8790 1.7181 O 0 0 0 0 0 0 0.2427 1.7809 2.0416 C 0 0 0 0 0 0 -0.5661 -5.0541 3.4558 H 0 0 0 0 0 0 -0.6867 -5.3091 1.7106 H 0 0 0 0 0 0 0.8923 -5.0600 2.4552 H 0 0 0 0 0 0 1.6752 -2.7924 3.0259 H 0 0 0 0 0 0 1.4439 -0.3797 2.7145 H 0 0 0 0 0 0 -2.2991 -3.4277 1.5306 H 0 0 0 0 0 0 -2.7358 0.2853 1.0319 H 0 0 0 0 0 0 -3.8187 1.5586 0.5743 H 0 0 0 0 0 0 -6.0464 2.7538 0.5446 H 0 0 0 0 0 0 -5.3800 2.6795 -1.0742 H 0 0 0 0 0 0 -6.2807 -1.7285 -0.2086 H 0 0 0 0 0 0 -9.8000 0.5670 -0.1137 H 0 0 0 0 0 0 -11.7669 -0.7334 -0.8791 H 0 0 0 0 0 0 -9.1897 -3.3373 -3.1376 H 0 0 0 0 0 0 -7.2107 -2.0435 -2.3918 H 0 0 0 0 0 0 0.4938 1.7368 3.1023 H 0 0 0 0 0 0 1.1369 1.5823 1.4491 H 0 0 0 0 0 0 -0.0774 2.7994 1.8219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02421760 > 10.4824 > 7.09931e-05 > 1 > ZINC02421760-2275 $$$$ ZINC02421944 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.9502 9.9775 -0.9062 C 0 0 0 0 0 0 -11.4582 8.9870 -0.0259 O 0 0 0 0 0 0 -10.6375 7.9381 0.3326 C 0 0 0 0 0 0 -9.3022 7.8015 -0.1256 C 0 0 0 0 0 0 -8.4984 6.7125 0.2677 C 0 0 0 0 0 0 -9.0772 5.7428 1.1482 C 0 0 0 0 0 0 -10.3971 5.8636 1.6100 C 0 0 0 0 0 0 -11.1870 6.9665 1.2031 C 0 0 0 0 0 0 -12.4902 7.1594 1.6110 O 0 0 0 0 0 0 -13.0812 6.2020 2.4751 C 0 0 0 0 0 0 -8.0940 4.7869 1.3772 N 0 0 0 0 0 0 -8.1464 3.9510 1.9413 H 0 0 0 0 0 0 -6.9513 5.1291 0.6842 C 0 0 0 0 0 0 -7.1591 6.2793 0.0042 C 0 0 0 0 0 0 -6.1604 6.8512 -0.7959 N 0 0 0 0 0 0 -5.0180 6.2145 -0.8339 C 0 0 0 0 0 0 -4.7211 5.0200 -0.1101 N 0 0 0 0 0 0 -5.6869 4.3981 0.6455 C 0 0 0 0 0 0 -5.5581 3.3377 1.2627 O 0 0 0 0 0 0 -3.4699 4.4869 -0.3548 N 0 0 0 0 0 0 -2.7228 4.0439 0.6034 C 0 0 0 0 0 0 -1.3882 3.4405 0.3952 C 0 0 0 0 0 0 -0.6718 3.0663 1.5552 C 0 0 0 0 0 0 0.6088 2.4900 1.4622 C 0 0 0 0 0 0 1.1907 2.2797 0.2003 C 0 0 0 0 0 0 0.4942 2.6411 -0.9667 C 0 0 0 0 0 0 -0.7936 3.2186 -0.8808 C 0 0 0 0 0 0 -1.4379 3.5462 -2.0430 O 0 0 0 0 0 0 1.3153 2.3369 -2.6592 Br 0 0 0 0 0 0 -11.7225 10.7245 -1.0890 H 0 0 0 0 0 0 -10.0906 10.4914 -0.4743 H 0 0 0 0 0 0 -10.6716 9.5492 -1.8699 H 0 0 0 0 0 0 -8.8523 8.5211 -0.7888 H 0 0 0 0 0 0 -10.7822 5.1055 2.2703 H 0 0 0 0 0 0 -13.1175 5.2156 2.0110 H 0 0 0 0 0 0 -12.5469 6.1386 3.4238 H 0 0 0 0 0 0 -14.1062 6.5011 2.6935 H 0 0 0 0 0 0 -4.1878 6.5775 -1.4433 H 0 0 0 0 0 0 -3.0757 4.1159 1.6338 H 0 0 0 0 0 0 -1.1015 3.2190 2.5356 H 0 0 0 0 0 0 1.1448 2.2089 2.3577 H 0 0 0 0 0 0 2.1733 1.8380 0.1201 H 0 0 0 0 0 0 -2.3135 3.8670 -1.8734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC02421944 > 36.7283 > 6.72961e-05 > 1 > ZINC02421944-2276 $$$$ ZINC02423123 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.3775 1.1295 6.4009 C 0 0 0 0 0 0 2.7059 1.6873 6.4789 C 0 0 0 0 0 0 3.3149 2.0718 5.3457 C 0 0 0 0 0 0 2.7002 1.9502 4.0758 N 0 0 0 0 0 0 1.3809 1.4019 3.9700 C 0 0 0 0 0 0 0.7520 0.9949 5.2155 C 0 0 0 0 0 0 0.8044 1.2868 2.8128 N 0 0 0 0 0 0 1.4616 1.6957 1.6535 C 0 0 0 0 0 0 2.7035 2.2104 1.6838 C 0 0 0 0 0 0 3.3957 2.3640 2.9692 C 0 0 0 0 0 0 4.5332 2.8371 3.0270 O 0 0 0 0 0 0 3.3752 2.6028 0.4631 C 0 0 0 0 0 0 2.7760 2.4270 -0.7354 C 0 0 0 0 0 0 1.4528 1.8462 -0.7486 C 0 0 0 0 0 0 1.3539 1.8864 -2.7720 H 0 0 0 0 0 0 0.8030 1.5328 0.4219 N 0 0 0 0 0 0 -0.6089 1.0561 0.3786 C 0 0 0 0 0 0 -0.7747 -0.3345 -0.2160 C 0 0 0 0 0 0 0.1023 -1.3840 0.1416 C 0 0 0 0 0 0 -0.0577 -2.6635 -0.4261 C 0 0 0 0 0 0 -1.0950 -2.9048 -1.3454 C 0 0 0 0 0 0 -1.9781 -1.8664 -1.6941 C 0 0 0 0 0 0 -1.8226 -0.5848 -1.1294 C 0 0 0 0 0 0 -1.2434 -4.1320 -1.8916 F 0 0 0 0 0 0 3.4690 2.7983 -1.9885 C 0 0 0 0 0 0 2.9759 2.6294 -3.1038 O 0 0 0 0 0 0 4.6911 3.3384 -1.8494 N 0 0 0 0 0 0 5.5589 3.7563 -2.9476 C 0 0 0 0 0 0 6.4726 2.6085 -3.3869 C 0 0 0 0 0 0 7.6508 2.6326 -2.4070 C 0 0 0 0 0 0 7.7324 4.0687 -1.8672 C 0 0 0 0 0 0 6.5391 4.8284 -2.4631 C 0 0 0 0 0 0 0.8799 0.8159 7.3086 H 0 0 0 0 0 0 3.2029 1.7938 7.4347 H 0 0 0 0 0 0 4.3113 2.4954 5.3596 H 0 0 0 0 0 0 -0.2413 0.5701 5.2236 H 0 0 0 0 0 0 4.3667 3.0243 0.5562 H 0 0 0 0 0 0 -1.1841 1.7729 -0.2082 H 0 0 0 0 0 0 -1.0892 1.0584 1.3563 H 0 0 0 0 0 0 0.8959 -1.2316 0.8593 H 0 0 0 0 0 0 0.6076 -3.4715 -0.1555 H 0 0 0 0 0 0 -2.7804 -2.0657 -2.3909 H 0 0 0 0 0 0 -2.5263 0.1911 -1.3992 H 0 0 0 0 0 0 5.0782 3.4588 -0.9269 H 0 0 0 0 0 0 4.9604 4.1307 -3.7815 H 0 0 0 0 0 0 5.9709 1.6405 -3.4246 H 0 0 0 0 0 0 6.8417 2.8136 -4.3935 H 0 0 0 0 0 0 8.5795 2.3219 -2.8880 H 0 0 0 0 0 0 7.4670 1.9396 -1.5849 H 0 0 0 0 0 0 8.6744 4.5471 -2.1405 H 0 0 0 0 0 0 7.6815 4.0629 -0.7776 H 0 0 0 0 0 0 6.8836 5.4056 -3.3233 H 0 0 0 0 0 0 6.0975 5.5405 -1.7645 H 0 0 0 0 0 0 0.8316 1.6106 -1.9299 N 0 3 0 0 0 0 0.0059 1.0354 -2.0348 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 16 1 0 0 0 14 54 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02423123 > 92.1876 > 7.31274e-05 > 1 > ZINC02423123-2277 $$$$ ZINC02423582 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4799 3.9735 3.5647 C 0 0 0 0 0 0 -7.0827 3.7859 2.2152 O 0 0 0 0 0 0 -5.9060 3.1113 1.9622 C 0 0 0 0 0 0 -5.0722 2.5817 2.9786 C 0 0 0 0 0 0 -3.8845 1.9036 2.6506 C 0 0 0 0 0 0 -3.5127 1.7433 1.3028 C 0 0 0 0 0 0 -4.3355 2.2686 0.2863 C 0 0 0 0 0 0 -5.5344 2.9545 0.6065 C 0 0 0 0 0 0 -6.3822 3.4915 -0.3405 O 0 0 0 0 0 0 -6.0276 3.3813 -1.7101 C 0 0 0 0 0 0 -2.2307 1.0158 0.9466 C 0 0 0 0 0 0 -1.0414 1.9775 0.8152 C 0 0 0 0 0 0 0.1790 1.2583 0.4720 N 0 0 0 0 0 0 1.3625 1.8528 0.2788 C 0 0 0 0 0 0 1.5027 3.0704 0.3782 O 0 0 0 0 0 0 2.4616 0.9489 -0.0566 C 0 0 0 0 0 0 2.3516 -0.3901 -0.1570 C 0 0 0 0 0 0 3.5550 -1.2465 -0.4996 C 0 0 0 0 0 0 4.8741 -0.4885 -0.7168 C 0 0 0 0 0 0 5.8741 -1.1410 -1.0113 O 0 0 0 0 0 0 4.8731 0.8665 -0.5804 N 0 0 0 0 0 0 3.6829 1.5638 -0.2688 N 0 0 0 0 0 0 6.0266 1.6826 -0.7668 C 0 0 0 0 0 0 7.2539 1.3737 -0.1343 C 0 0 0 0 0 0 8.3739 2.2112 -0.3035 C 0 0 0 0 0 0 8.2755 3.3684 -1.0981 C 0 0 0 0 0 0 7.0560 3.6894 -1.7232 C 0 0 0 0 0 0 5.9348 2.8530 -1.5558 C 0 0 0 0 0 0 9.6461 4.3942 -1.3035 Cl 0 0 0 0 0 0 -7.6449 3.0199 4.0680 H 0 0 0 0 0 0 -6.7433 4.5553 4.1201 H 0 0 0 0 0 0 -8.4199 4.5246 3.5881 H 0 0 0 0 0 0 -5.3225 2.6836 4.0228 H 0 0 0 0 0 0 -3.2616 1.5100 3.4410 H 0 0 0 0 0 0 -4.0277 2.1362 -0.7390 H 0 0 0 0 0 0 -5.9702 2.3383 -2.0243 H 0 0 0 0 0 0 -6.7914 3.8662 -2.3179 H 0 0 0 0 0 0 -5.0783 3.8767 -1.9176 H 0 0 0 0 0 0 -2.3824 0.4720 0.0130 H 0 0 0 0 0 0 -2.0264 0.2647 1.7110 H 0 0 0 0 0 0 -0.8901 2.5188 1.7512 H 0 0 0 0 0 0 -1.2470 2.7270 0.0482 H 0 0 0 0 0 0 0.1330 0.2584 0.3739 H 0 0 0 0 0 0 1.4249 -0.9194 0.0013 H 0 0 0 0 0 0 3.7080 -1.9710 0.3000 H 0 0 0 0 0 0 3.3356 -1.8122 -1.4048 H 0 0 0 0 0 0 3.7328 2.5629 -0.1041 H 0 0 0 0 0 0 7.3431 0.4892 0.4801 H 0 0 0 0 0 0 9.3098 1.9653 0.1763 H 0 0 0 0 0 0 6.9833 4.5776 -2.3333 H 0 0 0 0 0 0 5.0085 3.1079 -2.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02423582 > 14.2773 > 9.98374e-05 > 1 > ZINC02423582-2278 $$$$ ZINC02424149 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.0629 4.8990 2.6568 C 0 0 0 0 0 0 -0.9803 4.0038 1.5615 O 0 0 0 0 0 0 -1.8544 2.9919 1.4825 C 0 0 0 0 0 0 -2.7424 2.7579 2.3040 O 0 0 0 0 0 0 -1.6214 2.1264 0.2398 C 0 0 0 0 0 0 -2.6732 1.0493 0.0234 C 0 0 0 0 0 0 -2.5516 -0.2027 0.6619 C 0 0 0 0 0 0 -3.5226 -1.2010 0.4547 C 0 0 0 0 0 0 -4.6129 -0.9653 -0.4079 C 0 0 0 0 0 0 -4.7415 0.2944 -1.0356 C 0 0 0 0 0 0 -3.7714 1.2930 -0.8273 C 0 0 0 0 0 0 -5.5972 -1.9801 -0.5373 N 0 0 0 0 0 0 -6.1993 -2.4519 -1.6621 C 0 0 0 0 0 0 -5.8321 -2.1056 -3.2433 S 0 0 0 0 0 0 -7.1795 -3.3327 -1.3662 N 0 0 0 0 0 0 -7.7464 -3.5828 -0.1008 N 0 0 0 0 0 0 -8.3888 -4.7359 0.1116 C 0 0 0 0 0 0 -8.4101 -5.6437 -0.7163 O 0 0 0 0 0 0 -9.0882 -4.8401 1.4343 C 0 0 0 0 0 0 -8.3579 -4.5987 2.6222 C 0 0 0 0 0 0 -8.9781 -4.7094 3.8816 C 0 0 0 0 0 0 -10.3362 -5.0653 3.9653 C 0 0 0 0 0 0 -11.0707 -5.3081 2.7897 C 0 0 0 0 0 0 -10.4582 -5.1987 1.5251 C 0 0 0 0 0 0 -11.5432 -5.4894 -0.0171 Br 0 0 0 0 0 0 -0.2884 5.6613 2.5741 H 0 0 0 0 0 0 -2.0325 5.3984 2.6780 H 0 0 0 0 0 0 -0.9233 4.3714 3.6013 H 0 0 0 0 0 0 -1.5860 2.7750 -0.6353 H 0 0 0 0 0 0 -0.6414 1.6569 0.3227 H 0 0 0 0 0 0 -1.7170 -0.3984 1.3194 H 0 0 0 0 0 0 -3.4155 -2.1514 0.9563 H 0 0 0 0 0 0 -5.5830 0.5042 -1.6800 H 0 0 0 0 0 0 -3.8798 2.2481 -1.3205 H 0 0 0 0 0 0 -5.7710 -2.5131 0.2976 H 0 0 0 0 0 0 -7.6521 -3.8693 -2.0866 H 0 0 0 0 0 0 -7.8260 -2.7566 0.4725 H 0 0 0 0 0 0 -7.3083 -4.3461 2.5751 H 0 0 0 0 0 0 -8.4109 -4.5300 4.7846 H 0 0 0 0 0 0 -10.8158 -5.1540 4.9297 H 0 0 0 0 0 0 -12.1153 -5.5765 2.8532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC02424149 > -0.102128 > 0.000112106 > 1 > ZINC02424149-2279 $$$$ ZINC02424782 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -1.1596 -0.4929 0.8016 C 0 0 0 0 0 0 0.0688 0.1070 0.4176 O 0 0 0 0 0 0 0.0968 1.4614 0.1523 C 0 0 0 0 0 0 -1.0027 2.3136 0.4334 C 0 0 0 0 0 0 -0.9309 3.6948 0.1784 C 0 0 0 0 0 0 0.2400 4.2489 -0.3627 C 0 0 0 0 0 0 1.3385 3.4187 -0.6472 C 0 0 0 0 0 0 1.2843 2.0266 -0.3893 C 0 0 0 0 0 0 2.4633 1.1773 -0.7416 C 0 0 0 0 0 0 2.3839 0.0269 -1.1757 O 0 0 0 0 0 0 3.8376 1.8263 -0.5531 C 0 0 0 0 0 0 5.1991 0.6181 -0.4584 S 0 0 0 0 0 0 6.5333 1.7616 -0.3267 C 0 0 0 0 0 0 6.4303 3.1171 -0.2848 N 0 0 0 0 0 0 7.7169 3.6905 -0.1762 N 0 0 0 0 0 0 8.4726 2.6340 -0.1620 C 0 0 0 0 0 0 7.8616 1.4633 -0.2472 N 0 0 0 0 0 0 8.5721 0.2737 -0.2436 C 0 0 0 0 0 0 9.9152 0.3172 -0.1526 N 0 0 0 0 0 0 10.5076 1.5534 -0.0664 C 0 0 0 0 0 0 9.9150 2.7979 -0.0561 C 0 0 0 0 0 0 10.8018 3.9038 0.0452 C 0 0 0 0 0 0 12.1052 3.4409 0.1099 C 0 0 0 0 0 0 12.2507 1.6716 0.0451 S 0 0 0 0 0 0 13.3056 4.3225 0.2186 C 0 0 0 0 0 0 12.9786 5.7806 -0.1555 C 0 0 0 0 0 0 11.6499 6.2486 0.4736 C 0 0 0 0 0 0 10.4531 5.3667 0.0574 C 0 0 0 0 0 0 8.0046 -0.9362 -0.3281 N 0 0 0 0 0 0 -1.4900 -0.1343 1.7772 H 0 0 0 0 0 0 -1.9417 -0.3126 0.0629 H 0 0 0 0 0 0 -1.0219 -1.5714 0.8778 H 0 0 0 0 0 0 -1.9196 1.9324 0.8551 H 0 0 0 0 0 0 -1.7775 4.3290 0.3984 H 0 0 0 0 0 0 0.2937 5.3095 -0.5646 H 0 0 0 0 0 0 2.2191 3.8710 -1.0797 H 0 0 0 0 0 0 4.0231 2.4975 -1.3912 H 0 0 0 0 0 0 3.8293 2.4263 0.3569 H 0 0 0 0 0 0 13.6764 4.2851 1.2435 H 0 0 0 0 0 0 14.1102 3.9454 -0.4138 H 0 0 0 0 0 0 13.7990 6.4367 0.1373 H 0 0 0 0 0 0 12.8942 5.8594 -1.2403 H 0 0 0 0 0 0 11.7546 6.2069 1.5587 H 0 0 0 0 0 0 11.4496 7.2917 0.2272 H 0 0 0 0 0 0 10.1206 5.6610 -0.9387 H 0 0 0 0 0 0 9.6105 5.5576 0.7231 H 0 0 0 0 0 0 7.0032 -1.0623 -0.4100 H 0 0 0 0 0 0 8.5758 -1.7686 -0.3282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02424782 > 64.4199 > 8.66845e-05 > 1 > ZINC02424782-2280 $$$$ ZINC02425212 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9406 -5.2414 2.9001 C 0 0 0 0 0 0 -0.2487 -4.6623 2.3841 O 0 0 0 0 0 0 -0.3056 -3.2917 2.2552 C 0 0 0 0 0 0 0.7490 -2.4157 2.6045 C 0 0 0 0 0 0 0.6057 -1.0254 2.4402 C 0 0 0 0 0 0 -0.5942 -0.4805 1.9232 C 0 0 0 0 0 0 -1.6495 -1.3504 1.5725 C 0 0 0 0 0 0 -1.4986 -2.7480 1.7409 C 0 0 0 0 0 0 -2.8148 -0.7180 1.0627 N 0 0 0 0 0 0 -3.9805 -1.2275 0.6322 C 0 0 0 0 0 0 -4.2426 -2.4292 0.6081 O 0 0 0 0 0 0 -4.9396 -0.2178 0.1801 C 0 0 0 0 0 0 -4.7253 1.1132 0.1999 C 0 0 0 0 0 0 -5.7891 2.0808 -0.2805 C 0 0 0 0 0 0 -7.0953 1.4440 -0.7800 C 0 0 0 0 0 0 -7.9810 2.1897 -1.1949 O 0 0 0 0 0 0 -7.2091 0.0874 -0.7466 N 0 0 0 0 0 0 -6.1432 -0.7192 -0.2854 N 0 0 0 0 0 0 -8.3619 -0.6223 -1.1921 C 0 0 0 0 0 0 -9.6597 -0.2571 -0.7628 C 0 0 0 0 0 0 -10.7842 -0.9913 -1.1879 C 0 0 0 0 0 0 -10.6215 -2.1010 -2.0376 C 0 0 0 0 0 0 -9.3338 -2.4783 -2.4617 C 0 0 0 0 0 0 -8.2077 -1.7452 -2.0384 C 0 0 0 0 0 0 -12.1399 -3.0932 -2.6095 Br 0 0 0 0 0 0 -0.8087 0.8715 1.7342 O 0 0 0 0 0 0 0.2362 1.7712 2.0762 C 0 0 0 0 0 0 0.8252 -6.3246 2.9386 H 0 0 0 0 0 0 1.7988 -5.0242 2.2628 H 0 0 0 0 0 0 1.1450 -4.8957 3.9143 H 0 0 0 0 0 0 1.6814 -2.7858 3.0021 H 0 0 0 0 0 0 1.4370 -0.3980 2.7208 H 0 0 0 0 0 0 -2.2870 -3.4374 1.4830 H 0 0 0 0 0 0 -2.7336 0.2848 1.0217 H 0 0 0 0 0 0 -3.8092 1.5609 0.5546 H 0 0 0 0 0 0 -6.0338 2.7635 0.5329 H 0 0 0 0 0 0 -5.3743 2.6832 -1.0885 H 0 0 0 0 0 0 -6.2869 -1.7197 -0.2065 H 0 0 0 0 0 0 -9.7986 0.5918 -0.1087 H 0 0 0 0 0 0 -11.7730 -0.7035 -0.8628 H 0 0 0 0 0 0 -9.2130 -3.3302 -3.1144 H 0 0 0 0 0 0 -7.2265 -2.0416 -2.3802 H 0 0 0 0 0 0 -0.0854 2.7919 1.8696 H 0 0 0 0 0 0 0.4819 1.7125 3.1374 H 0 0 0 0 0 0 1.1338 1.5834 1.4854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02425212 > 13.0609 > 0.000101135 > 1 > ZINC02425212-2281 $$$$ ZINC02427526 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1370 -3.8326 3.6125 C 0 0 0 0 0 0 1.7378 -3.8654 3.7604 C 0 0 0 0 0 0 0.9763 -2.6987 3.5537 C 0 0 0 0 0 0 1.6130 -1.4833 3.2026 C 0 0 0 0 0 0 3.0157 -1.4633 3.0452 C 0 0 0 0 0 0 3.7752 -2.6309 3.2531 C 0 0 0 0 0 0 0.9115 -0.2732 2.9555 N 0 0 0 0 0 0 -0.3309 0.0841 3.3194 C 0 0 0 0 0 0 -1.0489 -0.5689 4.0777 O 0 0 0 0 0 0 -0.7322 1.4403 2.8234 C 0 0 0 0 0 0 -0.5124 1.9165 1.4809 C 0 0 0 0 0 0 -0.9657 3.1973 1.3011 C 0 0 0 0 0 0 -1.6829 3.8412 2.7428 S 0 0 0 0 0 0 -1.3896 2.3556 3.6276 C 0 0 0 0 0 0 -1.7777 2.1498 4.9166 N 0 0 0 0 0 0 -2.1842 3.0265 5.8511 C 0 0 0 0 0 0 -2.2350 4.2439 5.6926 O 0 0 0 0 0 0 -2.5926 2.4356 7.2001 C 0 0 0 0 0 0 -1.9081 0.7756 7.5338 S 0 0 0 0 0 0 -2.6716 0.4690 9.0841 C 0 0 0 0 0 0 -2.4916 -0.6931 9.7196 N 0 0 0 0 0 0 -1.9428 -1.4814 9.4210 H 0 0 0 0 0 0 -3.2191 -0.5386 10.8309 C 0 0 0 0 0 0 -3.8301 0.6423 10.9131 N 0 0 0 0 0 0 -3.4666 1.3096 9.7550 N 0 0 0 0 0 0 -0.9013 3.9859 0.0343 C 0 0 0 0 0 0 0.0354 3.3373 -0.9987 C 0 0 0 0 0 0 -0.1405 1.8077 -1.0343 C 0 0 0 0 0 0 0.1285 1.1601 0.3396 C 0 0 0 0 0 0 3.7192 -4.7291 3.7719 H 0 0 0 0 0 0 1.2444 -4.7878 4.0304 H 0 0 0 0 0 0 -0.0962 -2.7629 3.6631 H 0 0 0 0 0 0 3.5255 -0.5511 2.7710 H 0 0 0 0 0 0 4.8491 -2.6049 3.1369 H 0 0 0 0 0 0 1.4189 0.4457 2.4662 H 0 0 0 0 0 0 -1.7399 1.1879 5.2361 H 0 0 0 0 0 0 -2.2764 3.1176 7.9903 H 0 0 0 0 0 0 -3.6816 2.3917 7.2330 H 0 0 0 0 0 0 -3.3075 -1.2978 11.5948 H 0 0 0 0 0 0 -0.5830 5.0085 0.2410 H 0 0 0 0 0 0 -1.9066 4.0568 -0.3828 H 0 0 0 0 0 0 1.0691 3.5618 -0.7322 H 0 0 0 0 0 0 -0.1300 3.7740 -1.9842 H 0 0 0 0 0 0 0.5038 1.3623 -1.7930 H 0 0 0 0 0 0 -1.1656 1.5865 -1.3354 H 0 0 0 0 0 0 -0.2169 0.1255 0.3175 H 0 0 0 0 0 0 1.2072 1.1200 0.4925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02427526 > -6.75598 > 0.000113343 > 1 > ZINC02427526-2282 $$$$ ZINC02427545 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3476 8.3452 7.0108 C 0 0 0 0 0 0 -4.2938 7.4147 5.9426 O 0 0 0 0 0 0 -3.1824 6.5411 6.0312 C 0 0 0 0 0 0 -3.2275 5.5771 4.8417 C 0 0 0 0 0 0 -2.0452 4.5969 4.8332 C 0 0 0 0 0 0 -2.1128 3.6825 3.7058 N 0 0 0 0 0 0 -1.6269 3.9119 2.4131 C 0 0 0 0 0 0 -1.8640 2.8394 1.5821 C 0 0 0 0 0 0 -2.5084 1.8901 2.4243 C 0 0 0 0 0 0 -2.6720 2.4091 3.7321 C 0 0 0 0 0 0 -3.2526 1.7522 4.7756 N 0 0 0 0 0 0 -3.6853 0.5063 4.4612 C 0 0 0 0 0 0 -4.3111 -0.2733 5.4561 C 0 0 0 0 0 0 -4.7747 -1.5728 5.1817 C 0 0 0 0 0 0 -4.6152 -2.1123 3.8944 C 0 0 0 0 0 0 -3.9931 -1.3490 2.8899 C 0 0 0 0 0 0 -3.5223 -0.0446 3.1467 C 0 0 0 0 0 0 -2.9278 0.6482 2.1407 N 0 0 0 0 0 0 -1.4488 2.5592 -0.1140 S 0 0 0 0 0 0 -0.7816 3.7687 -0.6295 O 0 0 0 0 0 0 -2.6298 2.0232 -0.8108 O 0 0 0 0 0 0 -0.2159 1.2651 -0.0140 C 0 0 0 0 0 0 1.1346 1.6060 0.2010 C 0 0 0 0 0 0 2.1022 0.5862 0.3089 C 0 0 0 0 0 0 1.7166 -0.7660 0.2061 C 0 0 0 0 0 0 0.3642 -1.1022 -0.0058 C 0 0 0 0 0 0 -0.6059 -0.0853 -0.1158 C 0 0 0 0 0 0 2.9011 -2.0107 0.3439 Cl 0 0 0 0 0 0 -0.9879 5.0991 2.0482 N 0 0 0 0 0 0 -5.2186 8.9897 6.8914 H 0 0 0 0 0 0 -4.4346 7.8383 7.9728 H 0 0 0 0 0 0 -3.4604 8.9797 7.0278 H 0 0 0 0 0 0 -3.2157 5.9838 6.9689 H 0 0 0 0 0 0 -2.2541 7.1146 6.0175 H 0 0 0 0 0 0 -3.2373 6.1496 3.9134 H 0 0 0 0 0 0 -4.1643 5.0187 4.8681 H 0 0 0 0 0 0 -2.0323 4.0130 5.7545 H 0 0 0 0 0 0 -1.0975 5.1341 4.7930 H 0 0 0 0 0 0 -4.4372 0.1367 6.4474 H 0 0 0 0 0 0 -5.2527 -2.1522 5.9585 H 0 0 0 0 0 0 -4.9705 -3.1090 3.6746 H 0 0 0 0 0 0 -3.8764 -1.7678 1.9010 H 0 0 0 0 0 0 1.4196 2.6458 0.2760 H 0 0 0 0 0 0 3.1403 0.8386 0.4693 H 0 0 0 0 0 0 0.0720 -2.1393 -0.0832 H 0 0 0 0 0 0 -1.6469 -0.3305 -0.2739 H 0 0 0 0 0 0 -0.7232 5.2359 1.0733 H 0 0 0 0 0 0 -0.8918 5.9306 2.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02427545 > 92.0461 > 7.23164e-05 > 1 > ZINC02427545-2283 $$$$ ZINC02427606 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9027 4.1631 1.2796 C 0 0 0 0 0 0 1.4162 3.4355 0.0223 C 0 0 0 0 0 0 2.9549 3.5636 0.0053 C 0 0 0 0 0 0 0.8788 4.1139 -1.2525 C 0 0 0 0 0 0 0.9795 1.9888 0.0545 C 0 0 0 0 0 0 -0.3154 1.6433 0.0738 N 0 0 0 0 0 0 -0.5065 0.2695 0.1025 N 0 0 0 0 0 0 0.6526 -0.3971 0.1052 C 0 0 0 0 0 0 2.0872 0.6119 0.0696 S 0 0 0 0 0 0 0.7623 -1.8095 0.1291 N 0 0 0 0 0 0 -0.2068 -2.7369 0.1786 C 0 0 0 0 0 0 -1.4116 -2.4998 0.2213 O 0 0 0 0 0 0 0.2809 -4.1848 0.1834 C 0 0 0 0 0 0 -0.8718 -5.2105 0.1871 C 0 0 0 0 0 0 -0.3858 -6.6538 0.0782 C 0 0 0 0 0 0 0.8188 -6.9011 0.1084 O 0 0 0 0 0 0 -1.3506 -7.5772 -0.0608 N 0 0 0 0 0 0 -1.2284 -8.9892 -0.2059 C 0 0 0 0 0 0 -0.1448 -9.7028 0.3617 C 0 0 0 0 0 0 -0.0625 -11.1013 0.2401 C 0 0 0 0 0 0 -1.0672 -11.8094 -0.4405 C 0 0 0 0 0 0 -2.1599 -11.1199 -1.0013 C 0 0 0 0 0 0 -2.2497 -9.7060 -0.8878 C 0 0 0 0 0 0 -3.3615 -9.0475 -1.4708 C 0 0 0 0 0 0 -4.3599 -9.7790 -2.1427 C 0 0 0 0 0 0 -4.2622 -11.1781 -2.2445 C 0 0 0 0 0 0 -3.1631 -11.8468 -1.6757 C 0 0 0 0 0 0 1.2782 3.6950 2.1902 H 0 0 0 0 0 0 1.2084 5.2095 1.2927 H 0 0 0 0 0 0 -0.1870 4.1423 1.3310 H 0 0 0 0 0 0 3.3895 3.0809 -0.8710 H 0 0 0 0 0 0 3.2655 4.6087 -0.0178 H 0 0 0 0 0 0 3.4060 3.1149 0.8913 H 0 0 0 0 0 0 -0.2116 4.0915 -1.2824 H 0 0 0 0 0 0 1.1838 5.1589 -1.3119 H 0 0 0 0 0 0 1.2372 3.6107 -2.1511 H 0 0 0 0 0 0 1.7036 -2.1627 0.1066 H 0 0 0 0 0 0 0.9081 -4.3400 -0.6958 H 0 0 0 0 0 0 0.9135 -4.3401 1.0584 H 0 0 0 0 0 0 -1.4573 -5.1063 1.1015 H 0 0 0 0 0 0 -1.5462 -5.0101 -0.6470 H 0 0 0 0 0 0 -2.2871 -7.2171 -0.1415 H 0 0 0 0 0 0 0.6352 -9.1925 0.9071 H 0 0 0 0 0 0 0.7726 -11.6304 0.6754 H 0 0 0 0 0 0 -0.9957 -12.8840 -0.5266 H 0 0 0 0 0 0 -3.4683 -7.9753 -1.4244 H 0 0 0 0 0 0 -5.2015 -9.2648 -2.5841 H 0 0 0 0 0 0 -5.0279 -11.7387 -2.7611 H 0 0 0 0 0 0 -3.0937 -12.9216 -1.7605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02427606 > -29.7965 > 7.3842e-05 > 1 > ZINC02427606-2284 $$$$ ZINC02431722 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7743 -1.6084 3.9020 C 0 0 0 0 0 0 -4.4724 -2.1451 3.7164 O 0 0 0 0 0 0 -3.5185 -1.3473 3.1233 C 0 0 0 0 0 0 -3.7493 -0.0222 2.6846 C 0 0 0 0 0 0 -2.7144 0.7207 2.0882 C 0 0 0 0 0 0 -1.4311 0.1501 1.9202 C 0 0 0 0 0 0 -1.1861 -1.1708 2.3538 C 0 0 0 0 0 0 -2.2377 -1.9074 2.9529 C 0 0 0 0 0 0 0.0903 -1.6652 2.1602 O 0 0 0 0 0 0 0.3654 -2.9929 2.5847 C 0 0 0 0 0 0 -0.3234 0.8149 1.3324 N 0 0 0 0 0 0 -0.2068 2.0475 0.8121 C 0 0 0 0 0 0 -1.1265 2.8634 0.7570 O 0 0 0 0 0 0 1.1307 2.3528 0.3006 C 0 0 0 0 0 0 2.1854 1.5145 0.3514 C 0 0 0 0 0 0 3.5372 1.9286 -0.1961 C 0 0 0 0 0 0 3.6109 3.3411 -0.7964 C 0 0 0 0 0 0 4.6845 3.7153 -1.2655 O 0 0 0 0 0 0 2.4860 4.1084 -0.7874 N 0 0 0 0 0 0 1.2722 3.6113 -0.2591 N 0 0 0 0 0 0 2.4222 5.4273 -1.3233 C 0 0 0 0 0 0 3.3863 6.4051 -0.9825 C 0 0 0 0 0 0 3.2873 7.7133 -1.4956 C 0 0 0 0 0 0 2.2204 8.0583 -2.3459 C 0 0 0 0 0 0 1.2510 7.0951 -2.6827 C 0 0 0 0 0 0 1.3483 5.7861 -2.1710 C 0 0 0 0 0 0 2.0984 9.6602 -2.9723 Cl 0 0 0 0 0 0 -6.4072 -2.3566 4.3793 H 0 0 0 0 0 0 -5.7555 -0.7313 4.5503 H 0 0 0 0 0 0 -6.2367 -1.3451 2.9498 H 0 0 0 0 0 0 -4.7126 0.4517 2.7931 H 0 0 0 0 0 0 -2.9366 1.7271 1.7699 H 0 0 0 0 0 0 -2.0909 -2.9190 3.2971 H 0 0 0 0 0 0 0.2233 -3.1056 3.6604 H 0 0 0 0 0 0 -0.2585 -3.7173 2.0593 H 0 0 0 0 0 0 1.4052 -3.2338 2.3638 H 0 0 0 0 0 0 0.5083 0.2475 1.3067 H 0 0 0 0 0 0 2.1356 0.5242 0.7785 H 0 0 0 0 0 0 4.2740 1.8611 0.6040 H 0 0 0 0 0 0 3.8358 1.2166 -0.9652 H 0 0 0 0 0 0 0.4747 4.2345 -0.2019 H 0 0 0 0 0 0 4.2097 6.1541 -0.3292 H 0 0 0 0 0 0 4.0308 8.4527 -1.2371 H 0 0 0 0 0 0 0.4337 7.3621 -3.3364 H 0 0 0 0 0 0 0.6017 5.0553 -2.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02431722 > 11.5626 > 6.47395e-05 > 1 > ZINC02431722-2285 $$$$ ZINC02431815 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7882 3.6751 6.7201 C 0 0 0 0 0 0 -0.5211 2.7042 5.7183 O 0 0 0 0 0 0 0.1035 1.5308 6.0959 C 0 0 0 0 0 0 0.4939 1.2380 7.4269 C 0 0 0 0 0 0 1.1279 0.0195 7.7332 C 0 0 0 0 0 0 1.3794 -0.9179 6.7162 C 0 0 0 0 0 0 0.9968 -0.6393 5.3914 C 0 0 0 0 0 0 0.3569 0.5841 5.0767 C 0 0 0 0 0 0 -0.0651 0.9587 3.7729 N 0 0 0 0 0 0 -0.0003 0.2966 2.6062 C 0 0 0 0 0 0 0.4583 -0.8346 2.4667 O 0 0 0 0 0 0 -0.5619 1.0393 1.3913 C 0 0 0 0 0 0 0.1638 0.6811 0.0827 C 0 0 0 0 0 0 -0.5065 1.6235 -1.3232 S 0 0 0 0 0 0 0.4152 0.9692 -2.7024 C 0 0 0 0 0 0 -0.1284 1.2280 -3.8975 N 0 0 0 0 0 0 0.6442 0.7022 -4.8894 C 0 0 0 0 0 0 1.8525 -0.0115 -4.6672 C 0 0 0 0 0 0 2.3462 -0.3887 -5.9676 C 0 0 0 0 0 0 3.4727 -1.0966 -6.4467 C 0 0 0 0 0 0 3.6688 -1.2993 -7.8268 C 0 0 0 0 0 0 2.7379 -0.7953 -8.7545 C 0 0 0 0 0 0 1.6083 -0.0872 -8.3041 C 0 0 0 0 0 0 1.4114 0.1159 -6.9240 C 0 0 0 0 0 0 0.3851 0.7754 -6.2503 N 0 0 0 0 0 0 -0.4137 1.2307 -6.6644 H 0 0 0 0 0 0 2.2943 -0.2002 -3.4161 N 0 0 0 0 0 0 1.5509 0.3084 -2.4170 N 0 0 0 0 0 0 -1.2795 4.5354 6.2657 H 0 0 0 0 0 0 -1.4562 3.2826 7.4880 H 0 0 0 0 0 0 0.1316 4.0302 7.1868 H 0 0 0 0 0 0 0.3191 1.9317 8.2342 H 0 0 0 0 0 0 1.4226 -0.1964 8.7500 H 0 0 0 0 0 0 1.8670 -1.8538 6.9485 H 0 0 0 0 0 0 1.2082 -1.3822 4.6382 H 0 0 0 0 0 0 -0.4828 1.8768 3.7451 H 0 0 0 0 0 0 -0.4943 2.1148 1.5580 H 0 0 0 0 0 0 -1.6212 0.7968 1.3046 H 0 0 0 0 0 0 0.0633 -0.3845 -0.1307 H 0 0 0 0 0 0 1.2308 0.8880 0.1780 H 0 0 0 0 0 0 4.1903 -1.4858 -5.7386 H 0 0 0 0 0 0 4.5361 -1.8432 -8.1730 H 0 0 0 0 0 0 2.8912 -0.9526 -9.8125 H 0 0 0 0 0 0 0.8971 0.2972 -9.0209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC02431815 > 14.7563 > 9.29374e-05 > 1 > ZINC02431815-2286 $$$$ ZINC02432170 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -11.6485 -2.1943 -9.6012 C 0 0 0 0 0 0 -11.4056 -1.8967 -8.1361 C 0 0 0 0 0 0 -12.4765 -1.9227 -7.2216 C 0 0 0 0 0 0 -12.2502 -1.6430 -5.8601 C 0 0 0 0 0 0 -10.9527 -1.3321 -5.3919 C 0 0 0 0 0 0 -9.8821 -1.3061 -6.3196 C 0 0 0 0 0 0 -10.1090 -1.5859 -7.6815 C 0 0 0 0 0 0 -10.7556 -1.0417 -3.9407 C 0 0 0 0 0 0 -11.6797 -1.0603 -3.1256 O 0 0 0 0 0 0 -9.3314 -0.7111 -3.4819 C 0 0 0 0 0 0 -9.1989 -0.3745 -1.6948 S 0 0 0 0 0 0 -7.4660 -0.0591 -1.6333 C 0 0 0 0 0 0 -6.6049 -0.0921 -2.6853 N 0 0 0 0 0 0 -5.2987 0.2147 -2.2428 N 0 0 0 0 0 0 -5.4918 0.4039 -0.9722 C 0 0 0 0 0 0 -6.7311 0.2628 -0.5305 N 0 0 0 0 0 0 -7.0479 0.4401 0.8068 C 0 0 0 0 0 0 -6.0666 0.7607 1.6718 N 0 0 0 0 0 0 -4.7951 0.8965 1.1702 C 0 0 0 0 0 0 -4.3575 0.7517 -0.1289 C 0 0 0 0 0 0 -2.9675 0.9591 -0.3395 C 0 0 0 0 0 0 -2.3629 1.2684 0.8672 C 0 0 0 0 0 0 -3.4782 1.3038 2.2494 S 0 0 0 0 0 0 -0.9047 1.5469 1.0295 C 0 0 0 0 0 0 -0.0922 1.0611 -0.1857 C 0 0 0 0 0 0 -0.7784 1.4298 -1.5174 C 0 0 0 0 0 0 -2.2045 0.8494 -1.6308 C 0 0 0 0 0 0 -8.2837 0.3104 1.3059 N 0 0 0 0 0 0 -11.8892 -1.2757 -10.1366 H 0 0 0 0 0 0 -10.7654 -2.6392 -10.0607 H 0 0 0 0 0 0 -12.4779 -2.8914 -9.7245 H 0 0 0 0 0 0 -13.4765 -2.1565 -7.5583 H 0 0 0 0 0 0 -13.0842 -1.6681 -5.1717 H 0 0 0 0 0 0 -8.8731 -1.0732 -6.0129 H 0 0 0 0 0 0 -9.2816 -1.5603 -8.3765 H 0 0 0 0 0 0 -8.9789 0.1618 -4.0312 H 0 0 0 0 0 0 -8.6785 -1.5473 -3.7316 H 0 0 0 0 0 0 -0.5298 1.0801 1.9411 H 0 0 0 0 0 0 -0.7647 2.6212 1.1537 H 0 0 0 0 0 0 0.0069 -0.0242 -0.1367 H 0 0 0 0 0 0 0.9203 1.4641 -0.1462 H 0 0 0 0 0 0 -0.8373 2.5173 -1.5794 H 0 0 0 0 0 0 -0.1751 1.1089 -2.3671 H 0 0 0 0 0 0 -2.7387 1.3500 -2.4392 H 0 0 0 0 0 0 -2.1419 -0.2007 -1.9184 H 0 0 0 0 0 0 -9.0807 0.0707 0.7295 H 0 0 0 0 0 0 -8.4526 0.4514 2.2912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02432170 > 53.8229 > 6.57361e-05 > 1 > ZINC02432170-2287 $$$$ ZINC02432602 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4089 5.8025 -0.3431 C 0 0 0 0 0 0 2.2353 4.3081 -0.0978 C 0 0 0 0 0 0 1.0177 3.7766 0.0992 C 0 0 0 0 0 0 0.8764 2.3609 0.3257 C 0 0 0 0 0 0 1.9674 1.5610 0.3687 C 0 0 0 0 0 0 3.3084 2.1163 0.1012 C 0 0 0 0 0 0 4.3132 1.4005 0.0587 O 0 0 0 0 0 0 3.3895 3.4732 -0.0943 N 0 0 0 0 0 0 4.7211 4.0439 -0.4027 C 0 0 0 0 0 0 5.2583 3.6723 -1.7821 C 0 0 0 0 0 0 4.4492 3.8127 -2.9268 C 0 0 0 0 0 0 4.9527 3.4753 -4.1956 C 0 0 0 0 0 0 6.2759 2.9898 -4.3415 C 0 0 0 0 0 0 7.0920 2.8439 -3.1959 C 0 0 0 0 0 0 6.5761 3.1919 -1.9221 C 0 0 0 0 0 0 8.3704 2.3643 -3.3952 O 0 0 0 0 0 0 9.1724 2.0842 -2.2584 C 0 0 0 0 0 0 6.8312 2.6413 -5.5557 O 0 0 0 0 0 0 6.0310 2.7491 -6.7226 C 0 0 0 0 0 0 1.8434 0.0635 0.6445 C 0 0 2 0 0 0 2.3342 -0.4598 -0.1778 H 0 0 0 0 0 0 0.3885 -0.3706 0.6235 C 0 0 0 0 0 0 -0.6251 0.5198 0.5530 C 0 0 0 0 0 0 -0.3996 1.8720 0.4853 O 0 0 0 0 0 0 -1.9735 0.2176 0.5386 N 0 0 0 0 0 0 0.1491 -1.7788 0.6583 C 0 0 0 0 0 0 -0.0871 -2.9134 0.6630 N 0 0 0 0 0 0 2.4966 -0.3318 1.9384 C 0 0 0 0 0 0 3.6074 -1.1195 2.1039 C 0 0 0 0 0 0 3.9698 -1.2993 3.4705 C 0 0 0 0 0 0 3.1311 -0.6431 4.3322 C 0 0 0 0 0 0 1.8795 0.2156 3.4798 S 0 0 0 0 0 0 2.9290 5.9986 -1.2813 H 0 0 0 0 0 0 1.4411 6.3013 -0.4082 H 0 0 0 0 0 0 2.9568 6.2699 0.4759 H 0 0 0 0 0 0 0.1354 4.4013 0.0948 H 0 0 0 0 0 0 4.7814 5.1236 -0.2970 H 0 0 0 0 0 0 5.4204 3.6825 0.3539 H 0 0 0 0 0 0 3.4373 4.1809 -2.8412 H 0 0 0 0 0 0 4.3008 3.5986 -5.0458 H 0 0 0 0 0 0 7.1785 3.0881 -1.0335 H 0 0 0 0 0 0 8.6931 1.3581 -1.6002 H 0 0 0 0 0 0 10.1203 1.6569 -2.5850 H 0 0 0 0 0 0 9.3969 2.9916 -1.6965 H 0 0 0 0 0 0 5.7223 3.7800 -6.9004 H 0 0 0 0 0 0 6.6120 2.4261 -7.5864 H 0 0 0 0 0 0 5.1489 2.1104 -6.6618 H 0 0 0 0 0 0 -2.6706 0.9494 0.5348 H 0 0 0 0 0 0 -2.3301 -0.7245 0.6386 H 0 0 0 0 0 0 4.1721 -1.5640 1.2964 H 0 0 0 0 0 0 4.8220 -1.8945 3.7660 H 0 0 0 0 0 0 3.1709 -0.6087 5.4115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 3 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC02432602 > 20_S_28_5_22_21 > 61.5316 > 6.29062e-05 > 1 > 20_S_28_5_22_21 > 20_S_28_5_22_21 > ZINC02432602-2288 $$$$ ZINC02432603 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.3118 6.6292 0.0039 C 0 0 0 0 0 0 -3.5285 5.6103 -1.1077 C 0 0 0 0 0 0 -4.1471 5.9415 -2.2553 C 0 0 0 0 0 0 -4.3685 4.9313 -3.2631 C 0 0 0 0 0 0 -4.0951 3.6331 -2.9943 C 0 0 0 0 0 0 -3.6256 3.2441 -1.6533 C 0 0 0 0 0 0 -3.6423 2.0758 -1.2557 O 0 0 0 0 0 0 -3.1518 4.2603 -0.8678 N 0 0 0 0 0 0 -2.1524 3.9449 0.1794 C 0 0 0 0 0 0 -0.9934 3.0764 -0.3060 C 0 0 0 0 0 0 -0.7860 1.7891 0.2240 C 0 0 0 0 0 0 0.2461 0.9772 -0.2802 C 0 0 0 0 0 0 1.0910 1.4426 -1.3188 C 0 0 0 0 0 0 0.9008 2.7435 -1.8388 C 0 0 0 0 0 0 -0.1444 3.5519 -1.3265 C 0 0 0 0 0 0 1.7538 3.1470 -2.8464 O 0 0 0 0 0 0 1.6280 4.4675 -3.3506 C 0 0 0 0 0 0 2.1096 0.6913 -1.8687 O 0 0 0 0 0 0 2.2483 -0.6593 -1.4566 C 0 0 0 0 0 0 -4.2090 2.5499 -4.0631 C 0 0 1 0 0 0 -4.9287 1.8153 -3.6988 H 0 0 0 0 0 0 -4.7822 3.1182 -5.3491 C 0 0 0 0 0 0 -5.0589 4.4334 -5.4948 C 0 0 0 0 0 0 -4.8275 5.3436 -4.4926 O 0 0 0 0 0 0 -5.5872 5.0309 -6.6234 N 0 0 0 0 0 0 -5.0489 2.1773 -6.3909 C 0 0 0 0 0 0 -5.3047 1.4454 -7.2524 N 0 0 0 0 0 0 -2.8907 1.8675 -4.2971 C 0 0 0 0 0 0 -2.5657 0.5622 -4.0274 C 0 0 0 0 0 0 -1.1970 0.2603 -4.2856 C 0 0 0 0 0 0 -0.4961 1.3384 -4.7559 C 0 0 0 0 0 0 -1.5082 2.7454 -4.9077 S 0 0 0 0 0 0 -2.3109 7.0580 -0.0579 H 0 0 0 0 0 0 -4.0285 7.4468 -0.0826 H 0 0 0 0 0 0 -3.4531 6.1933 0.9936 H 0 0 0 0 0 0 -4.4756 6.9557 -2.4344 H 0 0 0 0 0 0 -2.6668 3.4467 1.0023 H 0 0 0 0 0 0 -1.6875 4.8312 0.6054 H 0 0 0 0 0 0 -1.4369 1.4045 0.9958 H 0 0 0 0 0 0 0.3610 -0.0086 0.1415 H 0 0 0 0 0 0 -0.3275 4.5393 -1.7198 H 0 0 0 0 0 0 2.3878 4.6334 -4.1140 H 0 0 0 0 0 0 0.6549 4.6278 -3.8158 H 0 0 0 0 0 0 1.7810 5.2097 -2.5661 H 0 0 0 0 0 0 1.3389 -1.2303 -1.6491 H 0 0 0 0 0 0 3.0555 -1.1254 -2.0213 H 0 0 0 0 0 0 2.5040 -0.7284 -0.3986 H 0 0 0 0 0 0 -5.7724 4.5262 -7.4812 H 0 0 0 0 0 0 -5.7235 6.0314 -6.6679 H 0 0 0 0 0 0 -3.2486 -0.1726 -3.6259 H 0 0 0 0 0 0 -0.7762 -0.7173 -4.1002 H 0 0 0 0 0 0 0.5570 1.4001 -4.9946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 3 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC02432603 > 20_R_28_5_22_21 > 59.0706 > 5.60688e-05 > 1 > 20_R_28_5_22_21 > 20_R_28_5_22_21 > ZINC02432603-2289 $$$$ ZINC02434235 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 12.2969 -7.6137 0.5589 C 0 0 0 0 0 0 11.5095 -8.7711 0.7061 C 0 0 0 0 0 0 10.1075 -8.6658 0.7651 C 0 0 0 0 0 0 9.4943 -7.4005 0.6764 C 0 0 0 0 0 0 10.2779 -6.2146 0.5268 C 0 0 0 0 0 0 11.6846 -6.3482 0.4703 C 0 0 0 0 0 0 9.3524 -5.1116 0.4688 C 0 0 0 0 0 0 8.0523 -5.6731 0.5849 C 0 0 0 0 0 0 8.1455 -7.0519 0.7100 N 0 0 0 0 0 0 7.3647 -7.6826 0.8084 H 0 0 0 0 0 0 6.8996 -4.9444 0.5722 N 0 0 0 0 0 0 7.1793 -3.6415 0.4354 C 0 0 0 0 0 0 8.3744 -3.0420 0.3237 N 0 0 0 0 0 0 9.4957 -3.7856 0.3376 N 0 0 0 0 0 0 5.7963 -2.5245 0.4114 S 0 0 0 0 0 0 4.4063 -3.6647 0.0965 C 0 0 0 0 0 0 3.0572 -2.9856 -0.1266 C 0 0 0 0 0 0 2.0646 -3.6898 -0.2909 O 0 0 0 0 0 0 3.0487 -1.6407 -0.1205 N 0 0 0 0 0 0 1.9722 -0.7267 -0.2914 C 0 0 0 0 0 0 0.6978 -1.0902 -0.7906 C 0 0 0 0 0 0 -0.3122 -0.1198 -0.9357 C 0 0 0 0 0 0 -0.0671 1.2214 -0.5905 C 0 0 0 0 0 0 1.2162 1.6002 -0.1199 C 0 0 0 0 0 0 2.2193 0.6244 0.0344 C 0 0 0 0 0 0 1.5042 2.9078 0.1999 O 0 0 0 0 0 0 0.5730 3.8563 -0.3094 C 0 0 0 0 0 0 -0.8584 3.3671 -0.0388 C 0 0 0 0 0 0 -1.0799 2.1425 -0.7292 O 0 0 0 0 0 0 13.3736 -7.6951 0.5137 H 0 0 0 0 0 0 11.9824 -9.7404 0.7738 H 0 0 0 0 0 0 9.5088 -9.5580 0.8782 H 0 0 0 0 0 0 12.2939 -5.4630 0.3574 H 0 0 0 0 0 0 4.3080 -4.3517 0.9375 H 0 0 0 0 0 0 4.6311 -4.2657 -0.7850 H 0 0 0 0 0 0 3.9526 -1.2337 0.0755 H 0 0 0 0 0 0 0.4664 -2.1059 -1.0728 H 0 0 0 0 0 0 -1.2839 -0.4076 -1.3083 H 0 0 0 0 0 0 3.1863 0.9313 0.4043 H 0 0 0 0 0 0 0.7451 4.8164 0.1771 H 0 0 0 0 0 0 0.7380 4.0007 -1.3781 H 0 0 0 0 0 0 -1.0248 3.2256 1.0301 H 0 0 0 0 0 0 -1.5839 4.1035 -0.3844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02434235 > 7.37752 > 0.000137104 > 1 > ZINC02434235-2290 $$$$ ZINC02435277 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.1649 5.3396 -9.9817 C 0 0 0 0 0 0 -1.7254 5.6710 -9.5677 C 0 0 0 0 0 0 -1.6696 6.3450 -8.2690 N 0 0 0 0 0 0 -1.6647 7.8043 -8.3903 C 0 0 0 0 0 0 -0.2406 8.3746 -8.4075 C 0 0 0 0 0 0 -1.6306 5.6869 -7.0745 C 0 0 0 0 0 0 -1.4124 6.3811 -5.8596 C 0 0 0 0 0 0 -1.3716 5.7051 -4.6255 C 0 0 0 0 0 0 -1.5581 4.3057 -4.5696 C 0 0 0 0 0 0 -1.7639 3.6025 -5.7723 C 0 0 0 0 0 0 -1.8030 4.2830 -7.0039 C 0 0 0 0 0 0 -1.5107 3.5482 -3.3677 N 0 0 0 0 0 0 -1.6689 3.9535 -2.0946 C 0 0 0 0 0 0 -1.9311 5.1112 -1.7699 O 0 0 0 0 0 0 -1.5347 2.8836 -1.1047 C 0 0 0 0 0 0 -1.1595 1.6189 -1.3823 C 0 0 0 0 0 0 -1.0320 0.5846 -0.2811 C 0 0 0 0 0 0 -1.3437 1.0793 1.1400 C 0 0 0 0 0 0 -1.2641 0.2718 2.0641 O 0 0 0 0 0 0 -1.6998 2.3827 1.3086 N 0 0 0 0 0 0 -1.8063 3.2554 0.2010 N 0 0 0 0 0 0 -2.0213 2.9589 2.5719 C 0 0 0 0 0 0 -3.1797 3.7606 2.7000 C 0 0 0 0 0 0 -3.4949 4.3653 3.9328 C 0 0 0 0 0 0 -2.6525 4.1811 5.0449 C 0 0 0 0 0 0 -1.4927 3.3935 4.9247 C 0 0 0 0 0 0 -1.1751 2.7883 3.6930 C 0 0 0 0 0 0 -3.0796 4.9999 6.7074 Br 0 0 0 0 0 0 -3.1829 4.8380 -10.9493 H 0 0 0 0 0 0 -3.6533 4.6854 -9.2599 H 0 0 0 0 0 0 -3.7671 6.2443 -10.0675 H 0 0 0 0 0 0 -1.2701 6.3038 -10.3313 H 0 0 0 0 0 0 -1.1125 4.7693 -9.5537 H 0 0 0 0 0 0 -2.1800 8.1004 -9.3055 H 0 0 0 0 0 0 -2.2483 8.2539 -7.5863 H 0 0 0 0 0 0 0.3050 8.1272 -7.4972 H 0 0 0 0 0 0 0.3292 7.9845 -9.2509 H 0 0 0 0 0 0 -0.2609 9.4608 -8.4963 H 0 0 0 0 0 0 -1.2603 7.4482 -5.8431 H 0 0 0 0 0 0 -1.1860 6.2866 -3.7354 H 0 0 0 0 0 0 -1.9035 2.5319 -5.7670 H 0 0 0 0 0 0 -1.9775 3.6963 -7.8912 H 0 0 0 0 0 0 -1.3940 2.5567 -3.4817 H 0 0 0 0 0 0 -0.9210 1.2760 -2.3772 H 0 0 0 0 0 0 -1.6971 -0.2493 -0.5044 H 0 0 0 0 0 0 -0.0155 0.1918 -0.2867 H 0 0 0 0 0 0 -1.9829 4.2392 0.3724 H 0 0 0 0 0 0 -3.8416 3.9037 1.8582 H 0 0 0 0 0 0 -4.3846 4.9699 4.0293 H 0 0 0 0 0 0 -0.8470 3.2537 5.7790 H 0 0 0 0 0 0 -0.2803 2.1874 3.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02435277 > 6.90365 > 9.40892e-05 > 1 > ZINC02435277-2291 $$$$ ZINC02435767 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.8399 0.5609 -1.2584 C 0 0 0 0 0 0 -5.6658 1.4874 -0.9587 C 0 0 0 0 0 0 -4.4728 0.9872 -0.5978 C 0 0 0 0 0 0 -3.3715 1.8745 -0.3279 C 0 0 0 0 0 0 -3.5264 3.2130 -0.4493 C 0 0 0 0 0 0 -4.7976 3.7741 -0.9455 C 0 0 0 0 0 0 -4.9025 4.9708 -1.2301 O 0 0 0 0 0 0 -5.8431 2.8955 -1.0971 N 0 0 0 0 0 0 -7.1869 3.4310 -1.4252 C 0 0 0 0 0 0 -8.2409 3.2673 -0.3290 C 0 0 0 0 0 0 -9.4737 2.6609 -0.6569 C 0 0 0 0 0 0 -10.4705 2.4907 0.3203 C 0 0 0 0 0 0 -10.2429 2.9335 1.6344 C 0 0 0 0 0 0 -9.0244 3.5538 1.9674 C 0 0 0 0 0 0 -8.0150 3.7364 0.9891 C 0 0 0 0 0 0 -6.8135 4.3530 1.2578 O 0 0 0 0 0 0 -6.6925 5.1033 2.4563 C 0 0 0 0 0 0 -2.3855 4.1763 -0.1271 C 0 0 2 0 0 0 -2.2456 4.8192 -0.9979 H 0 0 0 0 0 0 -1.0817 3.4193 0.0544 C 0 0 0 0 0 0 -1.0399 2.0716 0.1356 C 0 0 0 0 0 0 -2.1745 1.3050 0.0407 O 0 0 0 0 0 0 0.0930 1.3018 0.3175 N 0 0 0 0 0 0 0.1036 4.2142 0.1173 C 0 0 0 0 0 0 1.0879 4.8242 0.1527 N 0 0 0 0 0 0 -2.6828 5.0509 1.0875 C 0 0 0 0 0 0 -2.7783 4.4745 2.3740 C 0 0 0 0 0 0 -3.0389 5.2840 3.4966 C 0 0 0 0 0 0 -3.2131 6.6719 3.3395 C 0 0 0 0 0 0 -3.1264 7.2502 2.0590 C 0 0 0 0 0 0 -2.8619 6.4425 0.9357 C 0 0 0 0 0 0 -3.5487 7.6589 4.7129 Cl 0 0 0 0 0 0 -7.3700 0.8282 -2.1710 H 0 0 0 0 0 0 -6.4934 -0.4641 -1.3942 H 0 0 0 0 0 0 -7.5426 0.5539 -0.4247 H 0 0 0 0 0 0 -4.3300 -0.0798 -0.4998 H 0 0 0 0 0 0 -7.1724 4.4981 -1.6488 H 0 0 0 0 0 0 -7.5300 2.9877 -2.3583 H 0 0 0 0 0 0 -9.6589 2.3142 -1.6630 H 0 0 0 0 0 0 -11.4081 2.0196 0.0620 H 0 0 0 0 0 0 -11.0050 2.8018 2.3886 H 0 0 0 0 0 0 -8.8862 3.8821 2.9859 H 0 0 0 0 0 0 -7.5092 5.8172 2.5714 H 0 0 0 0 0 0 -6.6520 4.4519 3.3299 H 0 0 0 0 0 0 -5.7655 5.6733 2.4239 H 0 0 0 0 0 0 0.0351 0.2944 0.3796 H 0 0 0 0 0 0 1.0208 1.6930 0.4230 H 0 0 0 0 0 0 -2.6512 3.4092 2.5054 H 0 0 0 0 0 0 -3.1096 4.8415 4.4792 H 0 0 0 0 0 0 -3.2669 8.3142 1.9384 H 0 0 0 0 0 0 -2.8076 6.8970 -0.0435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02435767 > 18_S_5_20_26_19 > 55.3231 > 7.84641e-05 > 1 > 18_S_5_20_26_19 > 18_S_5_20_26_19 > ZINC02435767-2292 $$$$ ZINC02436101 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.2996 7.1302 -0.6784 C 0 0 0 0 0 0 8.9703 7.0412 0.0982 C 0 0 0 0 0 0 7.9120 7.8888 -0.6292 C 0 0 0 0 0 0 9.1426 7.5834 1.5316 C 0 0 0 0 0 0 8.4746 5.6617 0.1211 N 0 0 0 0 0 0 9.0465 4.5668 0.6530 C 0 0 0 0 0 0 10.1395 4.5788 1.2123 O 0 0 0 0 0 0 8.2979 3.3030 0.4874 C 0 0 0 0 0 0 8.7449 2.0218 0.2603 C 0 0 0 0 0 0 7.6677 1.0574 0.2118 C 0 0 0 0 0 0 7.6803 -0.3406 0.0009 C 0 0 0 0 0 0 6.4986 -1.1033 -0.0040 C 0 0 0 0 0 0 5.2576 -0.4783 0.2021 C 0 0 0 0 0 0 5.1901 0.9179 0.4063 C 0 0 0 0 0 0 6.3866 1.6677 0.4169 C 0 0 0 0 0 0 6.5633 3.4034 0.6658 S 0 0 0 0 0 0 3.9766 1.6257 0.6417 N 0 0 0 0 0 0 2.7043 1.2445 0.4267 C 0 0 0 0 0 0 2.3718 0.2033 -0.1351 O 0 0 0 0 0 0 1.6568 2.2451 0.8169 C 0 0 0 0 0 0 0.4759 2.3710 0.0585 C 0 0 0 0 0 0 -0.4968 3.3052 0.4608 C 0 0 0 0 0 0 -0.2596 4.0687 1.6158 C 0 0 0 0 0 0 0.8565 3.9452 2.3595 N 0 0 0 0 0 0 1.7792 3.0412 1.9744 C 0 0 0 0 0 0 10.3532 1.5071 0.0317 Cl 0 0 0 0 0 0 10.2046 6.7247 -1.6862 H 0 0 0 0 0 0 10.6349 8.1637 -0.7714 H 0 0 0 0 0 0 11.1000 6.5819 -0.1798 H 0 0 0 0 0 0 6.9496 7.8588 -0.1163 H 0 0 0 0 0 0 8.2148 8.9355 -0.6847 H 0 0 0 0 0 0 7.7541 7.5449 -1.6524 H 0 0 0 0 0 0 9.9180 7.0464 2.0795 H 0 0 0 0 0 0 9.4319 8.6348 1.5242 H 0 0 0 0 0 0 8.2194 7.5018 2.1062 H 0 0 0 0 0 0 7.5852 5.5016 -0.3239 H 0 0 0 0 0 0 8.6320 -0.8278 -0.1561 H 0 0 0 0 0 0 6.5427 -2.1719 -0.1633 H 0 0 0 0 0 0 4.3683 -1.0938 0.2019 H 0 0 0 0 0 0 4.0980 2.5658 0.9816 H 0 0 0 0 0 0 0.3178 1.7657 -0.8230 H 0 0 0 0 0 0 -1.4102 3.4306 -0.1018 H 0 0 0 0 0 0 -0.9846 4.7952 1.9523 H 0 0 0 0 0 0 2.6496 2.9666 2.6103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC02436101 > -15.4811 > 0.000123359 > 1 > ZINC02436101-2293 $$$$ ZINC02436999 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7846 -2.8526 7.4619 C 0 0 0 0 0 0 -5.3616 -1.3772 7.3894 C 0 0 0 0 0 0 -4.5198 -1.0022 8.6209 C 0 0 0 0 0 0 -4.6302 -1.0828 6.0644 C 0 0 0 0 0 0 -4.4033 0.4143 5.8043 C 0 0 0 0 0 0 -3.7727 0.6425 4.5130 N 0 0 0 0 0 0 -3.5052 1.8480 3.9699 C 0 0 0 0 0 0 -2.9421 1.9547 2.6729 C 0 0 0 0 0 0 -2.6034 3.1514 2.1502 N 0 0 0 0 0 0 -2.8620 4.2533 2.8919 C 0 0 0 0 0 0 -2.5387 5.5276 2.3839 C 0 0 0 0 0 0 -2.8010 6.6934 3.1287 C 0 0 0 0 0 0 -3.3936 6.5912 4.4001 C 0 0 0 0 0 0 -3.7196 5.3239 4.9204 C 0 0 0 0 0 0 -3.4628 4.1481 4.1861 C 0 0 0 0 0 0 -3.7778 2.9410 4.7137 N 0 0 0 0 0 0 -2.7535 0.8419 1.9486 N 0 0 0 0 0 0 -2.5440 0.6604 0.2584 S 0 0 0 0 0 0 -3.7911 1.1330 -0.3596 O 0 0 0 0 0 0 -2.0869 -0.7272 0.0942 O 0 0 0 0 0 0 -1.2059 1.7228 -0.2522 C 0 0 0 0 0 0 0.1295 1.5042 -0.0395 C 0 0 0 0 0 0 0.9529 2.5442 -0.5681 C 0 0 0 0 0 0 0.2294 3.5379 -1.1777 C 0 0 0 0 0 0 -1.4859 3.2136 -1.1143 S 0 0 0 0 0 0 -4.9198 -3.5168 7.4415 H 0 0 0 0 0 0 -6.3401 -3.0595 8.3773 H 0 0 0 0 0 0 -6.4294 -3.1212 6.6243 H 0 0 0 0 0 0 -6.2735 -0.7780 7.4112 H 0 0 0 0 0 0 -3.5730 -1.5431 8.6364 H 0 0 0 0 0 0 -4.2950 0.0639 8.6478 H 0 0 0 0 0 0 -5.0495 -1.2382 9.5445 H 0 0 0 0 0 0 -5.2210 -1.4890 5.2417 H 0 0 0 0 0 0 -3.6773 -1.6138 6.0484 H 0 0 0 0 0 0 -3.7725 0.8483 6.5811 H 0 0 0 0 0 0 -5.3550 0.9479 5.8348 H 0 0 0 0 0 0 -3.2728 -0.1432 4.1296 H 0 0 0 0 0 0 -2.0873 5.5996 1.4055 H 0 0 0 0 0 0 -2.5494 7.6642 2.7229 H 0 0 0 0 0 0 -3.5988 7.4833 4.9769 H 0 0 0 0 0 0 -4.1735 5.2409 5.8964 H 0 0 0 0 0 0 -3.2383 0.0548 2.3376 H 0 0 0 0 0 0 0.5259 0.6391 0.4712 H 0 0 0 0 0 0 2.0304 2.5241 -0.4848 H 0 0 0 0 0 0 0.5908 4.4343 -1.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 M END > ZINC02436999 > -9.09019 > 8.37836e-05 > 1 > ZINC02436999-2294 $$$$ ZINC02438147 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.6096 -0.5741 1.6163 C 0 0 0 0 0 0 -0.3261 0.4449 1.3111 O 0 0 0 0 0 0 -0.2767 1.0421 0.1061 C 0 0 0 0 0 0 0.5492 0.7513 -0.7608 O 0 0 0 0 0 0 -1.3235 2.0912 -0.0696 C 0 0 0 0 0 0 -2.2511 2.4045 0.9520 C 0 0 0 0 0 0 -3.2270 3.4006 0.7522 C 0 0 0 0 0 0 -3.3029 4.0992 -0.4706 C 0 0 0 0 0 0 -2.3712 3.7950 -1.4910 C 0 0 0 0 0 0 -1.3954 2.7992 -1.2899 C 0 0 0 0 0 0 -4.3072 5.0986 -0.5853 N 0 0 0 0 0 0 -4.7857 5.7268 -1.6738 C 0 0 0 0 0 0 -4.4081 5.5165 -2.8232 O 0 0 0 0 0 0 -5.8817 6.7660 -1.4347 C 0 0 0 0 0 0 -6.5647 6.7885 0.2612 S 0 0 0 0 0 0 -7.7498 8.0702 0.0565 C 0 0 0 0 0 0 -8.5791 8.4090 1.0460 N 0 0 0 0 0 0 -8.6392 8.0111 1.9667 H 0 0 0 0 0 0 -9.3161 9.4021 0.5277 C 0 0 0 0 0 0 -8.9623 9.6746 -0.7332 N 0 0 0 0 0 0 -7.9354 8.8019 -1.0417 N 0 0 0 0 0 0 -10.3767 10.1096 1.2359 C 0 0 0 0 0 0 -11.1726 11.1289 0.7797 C 0 0 0 0 0 0 -12.1113 11.5834 1.7534 C 0 0 0 0 0 0 -12.0178 10.9032 2.9402 C 0 0 0 0 0 0 -10.7701 9.6860 2.8853 S 0 0 0 0 0 0 0.4340 -0.9510 2.6237 H 0 0 0 0 0 0 0.5172 -1.4077 0.9189 H 0 0 0 0 0 0 1.6300 -0.1915 1.5679 H 0 0 0 0 0 0 -2.2251 1.8857 1.8992 H 0 0 0 0 0 0 -3.9219 3.6179 1.5502 H 0 0 0 0 0 0 -2.3776 4.3151 -2.4371 H 0 0 0 0 0 0 -0.6957 2.5820 -2.0851 H 0 0 0 0 0 0 -4.7802 5.3586 0.2675 H 0 0 0 0 0 0 -5.4735 7.7490 -1.6722 H 0 0 0 0 0 0 -6.6901 6.5784 -2.1426 H 0 0 0 0 0 0 -11.1071 11.5540 -0.2121 H 0 0 0 0 0 0 -12.8107 12.3819 1.5488 H 0 0 0 0 0 0 -12.6021 11.0410 3.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC02438147 > -19.4223 > 0.000124935 > 1 > ZINC02438147-2295 $$$$ ZINC02438247 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.6323 0.0755 -0.5282 C 0 0 0 0 0 0 0.9018 1.2741 -0.6354 C 0 0 0 0 0 0 1.2741 2.3967 0.1293 C 0 0 0 0 0 0 2.3761 2.3301 1.0079 C 0 0 0 0 0 0 3.1070 1.1270 1.1053 C 0 0 0 0 0 0 2.7364 0.0029 0.3420 C 0 0 0 0 0 0 2.7662 3.5265 1.8178 C 0 0 2 0 0 0 3.3832 4.2049 1.2294 H 0 0 0 0 0 0 3.0648 3.4171 3.2936 C 0 0 0 0 0 0 1.8012 4.1141 2.8274 C 0 0 1 0 0 0 0.8661 3.5789 2.9849 H 0 0 0 0 0 0 1.7592 5.5985 2.9568 C 0 0 0 0 0 0 2.7458 6.3160 2.7941 O 0 0 0 0 0 0 0.5689 6.0948 3.3258 N 0 0 0 0 0 0 0.2667 7.4886 3.3272 N 0 0 0 0 0 0 0.6304 8.4066 4.2554 C 0 0 0 0 0 0 -0.3745 9.7043 4.5249 S 0 0 0 0 0 0 1.8416 8.1010 4.7937 N 0 0 0 0 0 0 2.5388 8.6327 5.8151 C 0 0 0 0 0 0 2.1247 9.4784 6.6071 O 0 0 0 0 0 0 3.8604 8.0294 5.8765 C 0 0 0 0 0 0 4.7072 8.3288 6.8819 C 0 0 0 0 0 0 6.0700 7.7979 7.0625 C 0 0 0 0 0 0 6.6887 6.9411 6.1081 C 0 0 0 0 0 0 7.9945 6.4402 6.3154 C 0 0 0 0 0 0 8.6604 6.8123 7.4921 C 0 0 0 0 0 0 8.0705 7.6394 8.4230 C 0 0 0 0 0 0 6.7758 8.1497 8.2397 C 0 0 0 0 0 0 8.9239 7.8389 9.4593 O 0 0 0 0 0 0 10.0827 7.1085 9.1481 C 0 0 0 0 0 0 9.9030 6.4655 7.9121 O 0 0 0 0 0 0 1.3489 -0.7860 -1.1157 H 0 0 0 0 0 0 0.0577 1.3326 -1.3074 H 0 0 0 0 0 0 0.7111 3.3138 0.0349 H 0 0 0 0 0 0 3.9587 1.0625 1.7673 H 0 0 0 0 0 0 3.3012 -0.9147 0.4225 H 0 0 0 0 0 0 2.9405 2.4518 3.7799 H 0 0 0 0 0 0 3.8704 4.0334 3.6898 H 0 0 0 0 0 0 -0.2490 5.5331 3.5159 H 0 0 0 0 0 0 -0.5623 7.6752 2.7785 H 0 0 0 0 0 0 2.3323 7.3763 4.2850 H 0 0 0 0 0 0 4.1591 7.3381 5.1040 H 0 0 0 0 0 0 4.3774 9.0281 7.6400 H 0 0 0 0 0 0 6.1794 6.6585 5.2003 H 0 0 0 0 0 0 8.4690 5.7931 5.5929 H 0 0 0 0 0 0 6.3386 8.7950 8.9873 H 0 0 0 0 0 0 10.9359 7.7853 9.0877 H 0 0 0 0 0 0 10.2662 6.3651 9.9247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02438247 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > -6.60708 > 8.79887e-05 > 1 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > ZINC02438247-2296 $$$$ ZINC02439127 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.4180 6.7229 -1.3356 C 0 0 0 0 0 0 -6.9199 5.3547 -0.8515 C 0 0 0 0 0 0 -7.9043 4.7215 -1.8422 C 0 0 0 0 0 0 -5.8181 4.4679 -0.7100 O 0 0 0 0 0 0 -5.1883 4.3244 0.4783 C 0 0 0 0 0 0 -5.4965 4.9474 1.4960 O 0 0 0 0 0 0 -4.0725 3.3349 0.4284 C 0 0 0 0 0 0 -3.3245 3.0746 1.5981 C 0 0 0 0 0 0 -2.2669 2.1446 1.5834 C 0 0 0 0 0 0 -1.9394 1.4498 0.4008 C 0 0 0 0 0 0 -2.6777 1.7149 -0.7766 C 0 0 0 0 0 0 -3.7355 2.6452 -0.7604 C 0 0 0 0 0 0 -0.8484 0.5416 0.4606 N 0 0 0 0 0 0 -0.5379 -0.4744 -0.3630 C 0 0 0 0 0 0 -1.1841 -0.7977 -1.3557 O 0 0 0 0 0 0 0.7222 -1.2554 -0.0029 C 0 0 0 0 0 0 0.4741 -2.2643 1.1409 C 0 0 1 0 0 0 -0.5750 -2.5673 1.1302 H 0 0 0 0 0 0 1.2762 -3.5520 0.9007 C 0 0 0 0 0 0 0.8495 -4.3949 0.1196 O 0 0 0 0 0 0 2.4555 -3.7447 1.5086 N 0 0 0 0 0 0 3.1232 -2.8820 2.4147 C 0 0 0 0 0 0 4.4834 -3.1324 2.6938 C 0 0 0 0 0 0 5.1849 -2.3149 3.6019 C 0 0 0 0 0 0 4.5284 -1.2473 4.2441 C 0 0 0 0 0 0 3.1685 -0.9973 3.9786 C 0 0 0 0 0 0 2.4691 -1.8100 3.0664 C 0 0 0 0 0 0 0.7670 -1.4962 2.7646 S 0 0 0 0 0 0 -5.8924 6.6392 -2.2873 H 0 0 0 0 0 0 -7.2463 7.4189 -1.4696 H 0 0 0 0 0 0 -5.7317 7.1657 -0.6132 H 0 0 0 0 0 0 -7.4361 5.4783 0.1022 H 0 0 0 0 0 0 -8.2529 3.7541 -1.4795 H 0 0 0 0 0 0 -8.7798 5.3551 -1.9851 H 0 0 0 0 0 0 -7.4411 4.5641 -2.8167 H 0 0 0 0 0 0 -3.5626 3.5906 2.5180 H 0 0 0 0 0 0 -1.7157 1.9659 2.4952 H 0 0 0 0 0 0 -2.4477 1.2201 -1.7085 H 0 0 0 0 0 0 -4.2814 2.8202 -1.6762 H 0 0 0 0 0 0 -0.2676 0.6132 1.2820 H 0 0 0 0 0 0 1.0428 -1.7705 -0.9109 H 0 0 0 0 0 0 1.5305 -0.5679 0.2467 H 0 0 0 0 0 0 2.9266 -4.5952 1.2468 H 0 0 0 0 0 0 5.0010 -3.9502 2.2134 H 0 0 0 0 0 0 6.2277 -2.5099 3.8093 H 0 0 0 0 0 0 5.0656 -0.6235 4.9444 H 0 0 0 0 0 0 2.6612 -0.1847 4.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC02439127 > 17_S_28_19_16_18 > 0.703108 > 0.000135447 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC02439127-2297 $$$$ ZINC02439129 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7857 13.4664 -5.7739 C 0 0 0 0 0 0 4.8401 12.2660 -6.7302 C 0 0 0 0 0 0 6.1817 12.1812 -7.4681 C 0 0 0 0 0 0 4.6760 11.0629 -5.9913 O 0 0 0 0 0 0 3.4543 10.5050 -5.8322 C 0 0 0 0 0 0 2.4168 10.9865 -6.2910 O 0 0 0 0 0 0 3.4914 9.2429 -5.0369 C 0 0 0 0 0 0 2.2871 8.5514 -4.7783 C 0 0 0 0 0 0 2.2892 7.3588 -4.0289 C 0 0 0 0 0 0 3.4944 6.8363 -3.5162 C 0 0 0 0 0 0 4.7050 7.5184 -3.7819 C 0 0 0 0 0 0 4.7015 8.7113 -4.5313 C 0 0 0 0 0 0 3.4177 5.6199 -2.7859 N 0 0 0 0 0 0 4.2966 5.0885 -1.9186 C 0 0 0 0 0 0 5.3678 5.5983 -1.6017 O 0 0 0 0 0 0 3.8956 3.7487 -1.3089 C 0 0 0 0 0 0 2.8720 3.9143 -0.1634 C 0 0 2 0 0 0 3.0032 4.8967 0.2953 H 0 0 0 0 0 0 3.1521 2.8984 0.9541 C 0 0 0 0 0 0 4.0396 3.1236 1.7694 O 0 0 0 0 0 0 2.4607 1.7519 1.0231 N 0 0 0 0 0 0 1.4259 1.3021 0.1639 C 0 0 0 0 0 0 1.0496 -0.0562 0.2283 C 0 0 0 0 0 0 0.0139 -0.5465 -0.5914 C 0 0 0 0 0 0 -0.6587 0.3203 -1.4743 C 0 0 0 0 0 0 -0.2958 1.6792 -1.5370 C 0 0 0 0 0 0 0.7434 2.1679 -0.7227 C 0 0 0 0 0 0 1.1672 3.8712 -0.7989 S 0 0 0 0 0 0 3.8206 13.5209 -5.2692 H 0 0 0 0 0 0 5.5590 13.3996 -5.0081 H 0 0 0 0 0 0 4.9268 14.4034 -6.3127 H 0 0 0 0 0 0 4.0513 12.3663 -7.4778 H 0 0 0 0 0 0 6.2000 11.3268 -8.1452 H 0 0 0 0 0 0 6.3600 13.0774 -8.0627 H 0 0 0 0 0 0 7.0124 12.0708 -6.7703 H 0 0 0 0 0 0 1.3503 8.9374 -5.1556 H 0 0 0 0 0 0 1.3511 6.8550 -3.8460 H 0 0 0 0 0 0 5.6526 7.1429 -3.4253 H 0 0 0 0 0 0 5.6433 9.2090 -4.7116 H 0 0 0 0 0 0 2.5446 5.1211 -2.8627 H 0 0 0 0 0 0 4.8132 3.2823 -0.9442 H 0 0 0 0 0 0 3.5151 3.0834 -2.0841 H 0 0 0 0 0 0 2.7533 1.1309 1.7598 H 0 0 0 0 0 0 1.5520 -0.7338 0.9035 H 0 0 0 0 0 0 -0.2679 -1.5887 -0.5397 H 0 0 0 0 0 0 -1.4565 -0.0551 -2.0994 H 0 0 0 0 0 0 -0.8173 2.3472 -2.2068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC02439129 > 17_R_28_19_16_18 > 0.702694 > 8.95241e-05 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC02439129-2298 $$$$ ZINC02439799 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3156 6.7099 -0.6083 C 0 0 0 0 0 0 -2.9228 5.6920 -1.5668 C 0 0 0 0 0 0 -3.4298 6.0730 -2.7508 C 0 0 0 0 0 0 -3.9906 5.0920 -3.6446 C 0 0 0 0 0 0 -4.0364 3.7870 -3.2890 C 0 0 0 0 0 0 -3.4399 3.3415 -2.0152 C 0 0 0 0 0 0 -3.4033 2.1502 -1.6973 O 0 0 0 0 0 0 -2.9300 4.3171 -1.1943 N 0 0 0 0 0 0 -2.2822 3.8847 0.0658 C 0 0 0 0 0 0 -0.9463 3.1728 -0.1289 C 0 0 0 0 0 0 -0.6691 1.9887 0.5798 C 0 0 0 0 0 0 0.5604 1.3291 0.4033 C 0 0 0 0 0 0 1.5369 1.8460 -0.4840 C 0 0 0 0 0 0 1.2669 3.0381 -1.1950 C 0 0 0 0 0 0 0.0246 3.6945 -1.0095 C 0 0 0 0 0 0 2.2525 3.4986 -2.0441 O 0 0 0 0 0 0 2.0028 4.6728 -2.8008 C 0 0 0 0 0 0 2.7615 1.2490 -0.7032 O 0 0 0 0 0 0 3.0469 0.0273 -0.0399 C 0 0 0 0 0 0 -4.6558 2.7334 -4.2066 C 0 0 2 0 0 0 -3.8971 1.9663 -4.3716 H 0 0 0 0 0 0 -4.9647 3.3241 -5.5712 C 0 0 0 0 0 0 -4.8624 4.6477 -5.8210 C 0 0 0 0 0 0 -4.4604 5.5389 -4.8577 O 0 0 0 0 0 0 -5.1353 5.2715 -7.0233 N 0 0 0 0 0 0 -5.3547 2.3969 -6.5857 C 0 0 0 0 0 0 -5.6582 1.6763 -7.4403 N 0 0 0 0 0 0 -5.8918 2.0757 -3.6002 C 0 0 0 0 0 0 -7.0560 2.8376 -3.3544 C 0 0 0 0 0 0 -8.1965 2.2294 -2.7947 C 0 0 0 0 0 0 -8.1781 0.8576 -2.4759 C 0 0 0 0 0 0 -7.0202 0.0944 -2.7150 C 0 0 0 0 0 0 -5.8808 0.7012 -3.2764 C 0 0 0 0 0 0 -7.0035 -1.2228 -2.4045 F 0 0 0 0 0 0 -1.2867 6.4563 -0.3505 H 0 0 0 0 0 0 -2.2928 7.7033 -1.0581 H 0 0 0 0 0 0 -2.9064 6.7843 0.3055 H 0 0 0 0 0 0 -3.4242 7.1135 -3.0441 H 0 0 0 0 0 0 -2.9661 3.2045 0.5776 H 0 0 0 0 0 0 -2.1392 4.6812 0.7910 H 0 0 0 0 0 0 -1.4018 1.5715 1.2556 H 0 0 0 0 0 0 0.7292 0.4218 0.9616 H 0 0 0 0 0 0 -0.2011 4.6060 -1.5389 H 0 0 0 0 0 0 1.1422 4.5476 -3.4594 H 0 0 0 0 0 0 1.8436 5.5370 -2.1546 H 0 0 0 0 0 0 2.8685 4.8858 -3.4276 H 0 0 0 0 0 0 3.0527 0.1539 1.0434 H 0 0 0 0 0 0 2.3320 -0.7506 -0.3113 H 0 0 0 0 0 0 4.0372 -0.3184 -0.3360 H 0 0 0 0 0 0 -5.4488 4.7756 -7.8486 H 0 0 0 0 0 0 -5.0366 6.2722 -7.1283 H 0 0 0 0 0 0 -7.0788 3.8917 -3.5945 H 0 0 0 0 0 0 -9.0861 2.8135 -2.6095 H 0 0 0 0 0 0 -9.0490 0.3854 -2.0464 H 0 0 0 0 0 0 -4.9971 0.1028 -3.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02439799 > 20_S_5_22_28_21 > 62.5277 > 8.00592e-05 > 1 > 20_S_5_22_28_21 > 20_S_5_22_28_21 > ZINC02439799-2299 $$$$ ZINC02439801 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9989 5.2211 2.0782 C 0 0 0 0 0 0 2.7009 3.9609 1.2767 C 0 0 0 0 0 0 1.6206 3.2004 1.5323 C 0 0 0 0 0 0 1.4010 1.9948 0.7672 C 0 0 0 0 0 0 2.3518 1.5530 -0.0886 C 0 0 0 0 0 0 3.6354 2.2654 -0.1906 C 0 0 0 0 0 0 4.6358 1.7607 -0.7079 O 0 0 0 0 0 0 3.6516 3.5397 0.3069 N 0 0 0 0 0 0 4.5951 4.5132 -0.2879 C 0 0 0 0 0 0 4.4861 4.6025 -1.8086 C 0 0 0 0 0 0 3.3698 5.2336 -2.3894 C 0 0 0 0 0 0 3.2239 5.2676 -3.7877 C 0 0 0 0 0 0 4.1872 4.6571 -4.6290 C 0 0 0 0 0 0 5.3058 4.0150 -4.0498 C 0 0 0 0 0 0 5.4561 4.0080 -2.6407 C 0 0 0 0 0 0 6.2010 3.4128 -4.9089 O 0 0 0 0 0 0 7.1187 2.4776 -4.3634 C 0 0 0 0 0 0 4.0927 4.6328 -6.0055 O 0 0 0 0 0 0 2.9453 5.2048 -6.6142 C 0 0 0 0 0 0 2.1172 0.3588 -1.0083 C 0 0 1 0 0 0 2.8915 -0.3757 -0.7809 H 0 0 0 0 0 0 0.7894 -0.3075 -0.6933 C 0 0 0 0 0 0 -0.0721 0.1971 0.2182 C 0 0 0 0 0 0 0.1937 1.3520 0.9128 O 0 0 0 0 0 0 -1.2946 -0.3450 0.5657 N 0 0 0 0 0 0 0.5140 -1.5216 -1.3942 C 0 0 0 0 0 0 0.2645 -2.5199 -1.9263 N 0 0 0 0 0 0 2.2322 0.7465 -2.4807 C 0 0 0 0 0 0 3.2949 0.2537 -3.2689 C 0 0 0 0 0 0 3.4358 0.6684 -4.6077 C 0 0 0 0 0 0 2.5137 1.5737 -5.1672 C 0 0 0 0 0 0 1.4494 2.0642 -4.3889 C 0 0 0 0 0 0 1.3077 1.6506 -3.0510 C 0 0 0 0 0 0 0.5670 2.9427 -4.9207 F 0 0 0 0 0 0 2.6463 6.1064 1.5477 H 0 0 0 0 0 0 2.4920 5.1894 3.0435 H 0 0 0 0 0 0 4.0637 5.3302 2.2874 H 0 0 0 0 0 0 0.9102 3.4867 2.2954 H 0 0 0 0 0 0 4.4633 5.5273 0.0821 H 0 0 0 0 0 0 5.6102 4.2265 -0.0092 H 0 0 0 0 0 0 2.6124 5.6843 -1.7644 H 0 0 0 0 0 0 2.3513 5.7555 -4.1926 H 0 0 0 0 0 0 6.2945 3.5138 -2.1751 H 0 0 0 0 0 0 7.6415 1.9725 -5.1753 H 0 0 0 0 0 0 7.8693 2.9720 -3.7459 H 0 0 0 0 0 0 6.6092 1.7138 -3.7733 H 0 0 0 0 0 0 3.0125 5.0788 -7.6946 H 0 0 0 0 0 0 2.0297 4.7139 -6.2826 H 0 0 0 0 0 0 2.8779 6.2742 -6.4108 H 0 0 0 0 0 0 -1.8941 0.1085 1.2418 H 0 0 0 0 0 0 -1.6746 -1.1803 0.1378 H 0 0 0 0 0 0 4.0252 -0.4203 -2.8435 H 0 0 0 0 0 0 4.2617 0.3071 -5.2028 H 0 0 0 0 0 0 2.6313 1.9067 -6.1877 H 0 0 0 0 0 0 0.4950 2.0495 -2.4621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02439801 > 20_R_5_22_28_21 > 60.0949 > 8.39189e-05 > 1 > 20_R_5_22_28_21 > 20_R_5_22_28_21 > ZINC02439801-2300 $$$$ ZINC02441278 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6447 0.1995 3.0251 C 0 0 0 0 0 0 -0.2994 1.0165 4.2660 C 0 0 0 0 0 0 0.6851 0.6262 5.0922 C 0 0 0 0 0 0 1.0055 1.4144 6.2537 C 0 0 0 0 0 0 0.3273 2.5558 6.5143 C 0 0 0 0 0 0 -0.6863 3.0530 5.5646 C 0 0 0 0 0 0 -1.1910 4.1721 5.6940 O 0 0 0 0 0 0 -1.0179 2.2210 4.5226 N 0 0 0 0 0 0 -2.1483 2.5960 3.6385 C 0 0 0 0 0 0 -3.3735 1.6839 3.7196 C 0 0 0 0 0 0 -3.9059 1.1550 2.5231 C 0 0 0 0 0 0 -5.0320 0.3132 2.5506 C 0 0 0 0 0 0 -5.6394 -0.0005 3.7784 C 0 0 0 0 0 0 -5.1262 0.5341 4.9748 C 0 0 0 0 0 0 -3.9951 1.3882 4.9586 C 0 0 0 0 0 0 -3.4641 1.9504 6.0978 O 0 0 0 0 0 0 -4.2390 1.9306 7.2863 C 0 0 0 0 0 0 0.6233 3.3884 7.7605 C 0 0 2 0 0 0 0.8251 4.4089 7.4302 H 0 0 0 0 0 0 1.8943 2.9043 8.4368 C 0 0 0 0 0 0 2.5064 1.7556 8.0757 C 0 0 0 0 0 0 2.0244 0.9658 7.0620 O 0 0 0 0 0 0 3.6508 1.2297 8.6441 N 0 0 0 0 0 0 2.4171 3.7423 9.4689 C 0 0 0 0 0 0 2.8821 4.4028 10.2992 N 0 0 0 0 0 0 -0.5441 3.4126 8.7433 C 0 0 0 0 0 0 -0.9123 2.2410 9.4425 C 0 0 0 0 0 0 -1.9742 2.2702 10.3675 C 0 0 0 0 0 0 -2.6790 3.4688 10.5921 C 0 0 0 0 0 0 -2.3261 4.6355 9.8885 C 0 0 0 0 0 0 -1.2618 4.6078 8.9675 C 0 0 0 0 0 0 -3.0108 5.7836 10.0997 F 0 0 0 0 0 0 -0.7620 0.8122 2.1328 H 0 0 0 0 0 0 0.1487 -0.5153 2.8043 H 0 0 0 0 0 0 -1.5573 -0.3746 3.1879 H 0 0 0 0 0 0 1.2389 -0.2815 4.8983 H 0 0 0 0 0 0 -1.7899 2.6682 2.6131 H 0 0 0 0 0 0 -2.5264 3.5988 3.8398 H 0 0 0 0 0 0 -3.4464 1.3876 1.5736 H 0 0 0 0 0 0 -5.4286 -0.0918 1.6307 H 0 0 0 0 0 0 -6.5030 -0.6489 3.8039 H 0 0 0 0 0 0 -5.6197 0.2720 5.8977 H 0 0 0 0 0 0 -3.7611 2.5662 8.0301 H 0 0 0 0 0 0 -4.3033 0.9243 7.7013 H 0 0 0 0 0 0 -5.2437 2.3217 7.1203 H 0 0 0 0 0 0 4.1443 1.6697 9.4108 H 0 0 0 0 0 0 4.0426 0.3570 8.3170 H 0 0 0 0 0 0 -0.3781 1.3158 9.2751 H 0 0 0 0 0 0 -2.2484 1.3742 10.9049 H 0 0 0 0 0 0 -3.4938 3.4986 11.2999 H 0 0 0 0 0 0 -1.0075 5.5105 8.4312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 M END > ZINC02441278 > 18_S_5_20_26_19 > 56.6272 > 7.11887e-05 > 1 > 18_S_5_20_26_19 > 18_S_5_20_26_19 > ZINC02441278-2301 $$$$ ZINC02441280 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.1066 -1.2280 0.9544 C 0 0 0 0 0 0 -2.8560 -0.2354 1.8380 C 0 0 0 0 0 0 -3.3250 -0.6040 3.0409 C 0 0 0 0 0 0 -3.9937 0.3574 3.8784 C 0 0 0 0 0 0 -4.0898 1.6511 3.4932 C 0 0 0 0 0 0 -3.5995 2.0735 2.1667 C 0 0 0 0 0 0 -3.7138 3.2409 1.7825 O 0 0 0 0 0 0 -3.0334 1.1017 1.3773 N 0 0 0 0 0 0 -2.6436 1.4474 -0.0111 C 0 0 0 0 0 0 -3.4330 0.7455 -1.1198 C 0 0 0 0 0 0 -2.7132 0.2019 -2.2067 C 0 0 0 0 0 0 -3.3815 -0.4558 -3.2541 C 0 0 0 0 0 0 -4.7813 -0.5690 -3.2254 C 0 0 0 0 0 0 -5.5102 -0.0199 -2.1544 C 0 0 0 0 0 0 -4.8488 0.6477 -1.0920 C 0 0 0 0 0 0 -5.5198 1.2149 -0.0294 O 0 0 0 0 0 0 -6.9386 1.1737 -0.0150 C 0 0 0 0 0 0 -4.7641 2.6957 4.3817 C 0 0 1 0 0 0 -5.5431 3.1709 3.7828 H 0 0 0 0 0 0 -5.4710 2.0317 5.5497 C 0 0 0 0 0 0 -5.3155 0.7199 5.8311 C 0 0 0 0 0 0 -4.5200 -0.0958 5.0659 O 0 0 0 0 0 0 -5.9042 0.0366 6.8779 N 0 0 0 0 0 0 -6.3299 2.8707 6.3238 C 0 0 0 0 0 0 -7.0523 3.5170 6.9584 N 0 0 0 0 0 0 -3.7968 3.7694 4.8701 C 0 0 0 0 0 0 -3.9936 5.1211 4.5141 C 0 0 0 0 0 0 -3.0997 6.1109 4.9675 C 0 0 0 0 0 0 -2.0047 5.7545 5.7786 C 0 0 0 0 0 0 -1.8022 4.4085 6.1350 C 0 0 0 0 0 0 -2.6952 3.4189 5.6828 C 0 0 0 0 0 0 -0.7490 4.0642 6.9121 F 0 0 0 0 0 0 -1.2223 -0.7977 0.4872 H 0 0 0 0 0 0 -1.7597 -2.0774 1.5437 H 0 0 0 0 0 0 -2.7639 -1.6205 0.1779 H 0 0 0 0 0 0 -3.1883 -1.6149 3.3984 H 0 0 0 0 0 0 -1.5769 1.2630 -0.1277 H 0 0 0 0 0 0 -2.7353 2.5123 -0.2257 H 0 0 0 0 0 0 -1.6364 0.2820 -2.2403 H 0 0 0 0 0 0 -2.8205 -0.8723 -4.0785 H 0 0 0 0 0 0 -5.2989 -1.0733 -4.0283 H 0 0 0 0 0 0 -6.5837 -0.1240 -2.1760 H 0 0 0 0 0 0 -7.3012 1.6863 0.8760 H 0 0 0 0 0 0 -7.3618 1.6820 -0.8824 H 0 0 0 0 0 0 -7.3071 0.1479 0.0224 H 0 0 0 0 0 0 -5.7064 -0.9419 7.0374 H 0 0 0 0 0 0 -6.4901 0.4819 7.5731 H 0 0 0 0 0 0 -4.8245 5.4050 3.8832 H 0 0 0 0 0 0 -3.2525 7.1437 4.6899 H 0 0 0 0 0 0 -1.3166 6.5100 6.1276 H 0 0 0 0 0 0 -2.5264 2.3897 5.9643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 M END > ZINC02441280 > 18_R_5_20_26_19 > 57.4871 > 4.29344e-05 > 1 > 18_R_5_20_26_19 > 18_R_5_20_26_19 > ZINC02441280-2302 $$$$ ZINC02441423 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6768 -0.4600 6.6439 C 0 0 0 0 0 0 -0.6504 0.5366 6.0638 C 0 0 0 0 0 0 0.7664 0.0285 6.3812 C 0 0 0 0 0 0 -0.8193 1.9473 6.6671 C 0 0 0 0 0 0 -0.6943 0.5658 4.6306 O 0 0 0 0 0 0 -1.7736 0.9349 3.9092 C 0 0 0 0 0 0 -2.8415 1.3435 4.3595 O 0 0 0 0 0 0 -1.4578 0.8066 2.5741 N 0 0 0 0 0 0 -2.4147 0.9268 1.4732 C 0 0 1 0 0 0 -2.6760 1.9835 1.4210 H 0 0 0 0 0 0 -1.7764 0.5518 0.1196 C 0 0 0 0 0 0 -0.4465 1.2445 -0.1325 C 0 0 0 0 0 0 0.7640 0.5323 0.0089 C 0 0 0 0 0 0 1.9949 1.1791 -0.2137 C 0 0 0 0 0 0 2.0210 2.5384 -0.5804 C 0 0 0 0 0 0 0.8152 3.2507 -0.7268 C 0 0 0 0 0 0 -0.4167 2.6053 -0.5045 C 0 0 0 0 0 0 -3.6731 0.1410 1.7533 C 0 0 0 0 0 0 -3.7122 -1.1957 1.7354 N 0 0 0 0 0 0 -5.0198 -1.5304 2.0189 N 0 0 0 0 0 0 -5.6458 -0.3678 2.2116 C 0 0 0 0 0 0 -4.8553 0.7097 2.0716 N 0 0 0 0 0 0 -5.1933 2.0509 2.2423 N 0 0 0 0 0 0 -6.4753 2.4380 2.6120 C 0 0 0 0 0 0 -7.4790 1.5595 2.8243 C 0 0 0 0 0 0 -7.3445 -0.1966 2.6206 S 0 0 0 0 0 0 -6.6578 3.8752 2.8808 C 0 0 0 0 0 0 -7.3652 4.3091 4.0234 C 0 0 0 0 0 0 -7.5368 5.6856 4.2688 C 0 0 0 0 0 0 -7.0076 6.6335 3.3718 C 0 0 0 0 0 0 -6.3073 6.2052 2.2275 C 0 0 0 0 0 0 -6.1330 4.8291 1.9813 C 0 0 0 0 0 0 -1.5688 -1.4475 6.1940 H 0 0 0 0 0 0 -1.5512 -0.5731 7.7209 H 0 0 0 0 0 0 -2.7043 -0.1357 6.4772 H 0 0 0 0 0 0 1.5279 0.6939 5.9726 H 0 0 0 0 0 0 0.9340 -0.0418 7.4565 H 0 0 0 0 0 0 0.9367 -0.9618 5.9571 H 0 0 0 0 0 0 -1.8199 2.3473 6.5019 H 0 0 0 0 0 0 -0.6575 1.9354 7.7452 H 0 0 0 0 0 0 -0.1078 2.6513 6.2348 H 0 0 0 0 0 0 -0.5240 0.4872 2.3717 H 0 0 0 0 0 0 -2.4640 0.7895 -0.6932 H 0 0 0 0 0 0 -1.6223 -0.5274 0.0700 H 0 0 0 0 0 0 0.7559 -0.5123 0.2871 H 0 0 0 0 0 0 2.9202 0.6315 -0.1055 H 0 0 0 0 0 0 2.9658 3.0336 -0.7525 H 0 0 0 0 0 0 0.8359 4.2928 -1.0114 H 0 0 0 0 0 0 -1.3360 3.1607 -0.6209 H 0 0 0 0 0 0 -4.4290 2.6996 2.3618 H 0 0 0 0 0 0 -8.4532 1.9033 3.1397 H 0 0 0 0 0 0 -7.7671 3.5905 4.7231 H 0 0 0 0 0 0 -8.0741 6.0135 5.1469 H 0 0 0 0 0 0 -7.1418 7.6891 3.5603 H 0 0 0 0 0 0 -5.9082 6.9329 1.5357 H 0 0 0 0 0 0 -5.6087 4.5105 1.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02441423 > 9_S_8_18_11_10 > -6.45692 > 0.000117647 > 1 > 9_S_8_18_11_10 > 9_S_8_18_11_10 > ZINC02441423-2303 $$$$ ZINC02441505 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1701 3.3709 -1.8330 C 0 0 0 0 0 0 -1.4301 2.1735 -1.1135 O 0 0 0 0 0 0 -0.4530 1.6855 -0.2674 C 0 0 0 0 0 0 0.8358 2.2685 -0.1593 C 0 0 0 0 0 0 1.7965 1.7352 0.7199 C 0 0 0 0 0 0 1.4855 0.6127 1.5055 C 0 0 0 0 0 0 0.2127 0.0236 1.4078 C 0 0 0 0 0 0 -0.7574 0.5462 0.5252 C 0 0 0 0 0 0 -2.1231 -0.1311 0.4697 C 0 0 0 0 0 0 -2.6025 -0.3114 -0.8901 N 0 0 0 0 0 0 -3.4557 -1.2528 -1.3021 C 0 0 0 0 0 0 -3.9211 -2.0966 -0.5371 O 0 0 0 0 0 0 -3.7915 -1.1921 -2.7239 C 0 0 0 0 0 0 -3.3163 -0.2703 -3.5843 C 0 0 0 0 0 0 -3.7314 -0.2792 -5.0423 C 0 0 0 0 0 0 -4.7122 -1.3899 -5.4500 C 0 0 0 0 0 0 -5.0685 -1.4442 -6.6261 O 0 0 0 0 0 0 -5.1358 -2.2640 -4.4953 N 0 0 0 0 0 0 -4.6693 -2.1671 -3.1638 N 0 0 0 0 0 0 -6.0315 -3.3425 -4.7503 C 0 0 0 0 0 0 -7.2452 -3.1387 -5.4483 C 0 0 0 0 0 0 -8.1336 -4.2110 -5.6617 C 0 0 0 0 0 0 -7.8215 -5.4929 -5.1726 C 0 0 0 0 0 0 -6.6215 -5.7033 -4.4684 C 0 0 0 0 0 0 -5.7313 -4.6326 -4.2541 C 0 0 0 0 0 0 -9.0222 -6.9397 -5.4589 Br 0 0 0 0 0 0 -0.9480 4.2012 -1.1611 H 0 0 0 0 0 0 -0.3463 3.2425 -2.5364 H 0 0 0 0 0 0 -2.0543 3.6427 -2.4095 H 0 0 0 0 0 0 1.1190 3.1311 -0.7421 H 0 0 0 0 0 0 2.7739 2.1898 0.7921 H 0 0 0 0 0 0 2.2220 0.2033 2.1822 H 0 0 0 0 0 0 -0.0154 -0.8393 2.0170 H 0 0 0 0 0 0 -2.0795 -1.0941 0.9823 H 0 0 0 0 0 0 -2.8399 0.4832 1.0156 H 0 0 0 0 0 0 -2.2699 0.3713 -1.5537 H 0 0 0 0 0 0 -2.6320 0.5115 -3.2905 H 0 0 0 0 0 0 -4.1870 0.6812 -5.2818 H 0 0 0 0 0 0 -2.8378 -0.3713 -5.6592 H 0 0 0 0 0 0 -5.0594 -2.7873 -2.4636 H 0 0 0 0 0 0 -7.4977 -2.1589 -5.8277 H 0 0 0 0 0 0 -9.0551 -4.0511 -6.2015 H 0 0 0 0 0 0 -6.3851 -6.6889 -4.0953 H 0 0 0 0 0 0 -4.8092 -4.8117 -3.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02441505 > 3.79661 > 8.29725e-05 > 1 > ZINC02441505-2304 $$$$ ZINC02442307 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.8134 4.8158 -1.4938 C 0 0 0 0 0 0 -5.7880 5.5549 -2.1126 C 0 0 0 0 0 0 -4.5240 4.9675 -2.3187 C 0 0 0 0 0 0 -4.2629 3.6410 -1.9090 C 0 0 0 0 0 0 -5.3057 2.9090 -1.2981 C 0 0 0 0 0 0 -6.5724 3.4897 -1.0886 C 0 0 0 0 0 0 -2.9315 3.0423 -2.1221 C 0 0 0 0 0 0 -2.1911 2.4169 -1.0928 C 0 0 0 0 0 0 -0.9371 1.8851 -1.3623 C 0 0 0 0 0 0 -0.4311 1.9711 -2.6682 C 0 0 0 0 0 0 0.7921 1.5026 -3.1663 C 0 0 0 0 0 0 0.9633 1.7934 -4.5616 C 0 0 0 0 0 0 2.1523 1.3659 -5.1741 C 0 0 0 0 0 0 3.0573 0.6965 -4.4455 N 0 0 0 0 0 0 2.7945 0.4923 -3.1635 C 0 0 0 0 0 0 1.7234 0.8508 -2.4619 N 0 0 0 0 0 0 2.4722 1.5811 -6.4751 N 0 0 0 0 0 0 2.2667 2.8826 -7.1177 C 0 0 0 0 0 0 1.5397 2.7939 -8.4718 C 0 0 0 0 0 0 0.3875 1.9966 -8.3392 O 0 0 0 0 0 0 3.3120 0.6339 -7.2148 C 0 0 0 0 0 0 2.6305 -0.7371 -7.3583 C 0 0 0 0 0 0 1.4549 -0.5933 -8.1329 O 0 0 0 0 0 0 -0.4869 2.6472 -5.2209 S 0 0 0 0 0 0 -1.2111 2.5966 -3.6280 C 0 0 0 0 0 0 -2.4466 3.1421 -3.3862 N 0 0 0 0 0 0 -0.3025 1.2948 -0.1316 C 0 0 0 0 0 0 -1.2509 1.7293 1.0120 C 0 0 0 0 0 0 -2.5536 2.2554 0.3615 C 0 0 0 0 0 0 -7.7847 5.2627 -1.3382 H 0 0 0 0 0 0 -5.9694 6.5701 -2.4342 H 0 0 0 0 0 0 -3.7391 5.5326 -2.8008 H 0 0 0 0 0 0 -5.1332 1.8858 -1.0005 H 0 0 0 0 0 0 -7.3603 2.9153 -0.6234 H 0 0 0 0 0 0 3.5530 -0.0433 -2.6128 H 0 0 0 0 0 0 1.7270 3.5581 -6.4559 H 0 0 0 0 0 0 3.2399 3.3526 -7.2636 H 0 0 0 0 0 0 1.2544 3.7896 -8.8132 H 0 0 0 0 0 0 2.1772 2.3665 -9.2458 H 0 0 0 0 0 0 0.6983 1.1137 -8.1261 H 0 0 0 0 0 0 3.5778 1.0185 -8.1985 H 0 0 0 0 0 0 4.2595 0.5141 -6.6870 H 0 0 0 0 0 0 3.3037 -1.4343 -7.8590 H 0 0 0 0 0 0 2.3895 -1.1726 -6.3875 H 0 0 0 0 0 0 1.0343 -1.4387 -8.2073 H 0 0 0 0 0 0 -0.2643 0.2099 -0.2329 H 0 0 0 0 0 0 0.7126 1.6664 0.0120 H 0 0 0 0 0 0 -1.4277 0.9386 1.7416 H 0 0 0 0 0 0 -0.7811 2.5556 1.5470 H 0 0 0 0 0 0 -2.8847 3.1986 0.7985 H 0 0 0 0 0 0 -3.3564 1.5247 0.4600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 26 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 25 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02442307 > -75.7711 > 6.43054e-05 > 1 > ZINC02442307-2305 $$$$ ZINC02443472 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8701 3.1743 2.4831 C 0 0 0 0 0 0 1.5413 3.9207 1.1823 C 0 0 0 0 0 0 2.0914 3.2608 0.0048 N 0 0 0 0 0 0 3.2212 3.5467 -0.6788 C 0 0 0 0 0 0 3.4018 2.7590 -1.7428 N 0 0 0 0 0 0 2.3367 1.8897 -1.7529 N 0 0 0 0 0 0 1.5916 2.2254 -0.6995 C 0 0 0 0 0 0 0.0830 1.4278 -0.2477 S 0 0 0 0 0 0 0.0619 0.1058 -1.5110 C 0 0 0 0 0 0 -1.1274 -0.8514 -1.4218 C 0 0 0 0 0 0 -1.2005 -1.7819 -2.2194 O 0 0 0 0 0 0 -2.0235 -0.6078 -0.4491 N 0 0 0 0 0 0 -3.2167 -1.3007 -0.1043 C 0 0 0 0 0 0 -3.8069 -0.9732 1.1456 C 0 0 0 0 0 0 -5.0007 -1.5955 1.5756 C 0 0 0 0 0 0 -5.5872 -2.5432 0.7245 C 0 0 0 0 0 0 -5.0285 -2.8636 -0.4942 C 0 0 0 0 0 0 -3.8432 -2.2610 -0.9455 C 0 0 0 0 0 0 -5.7965 -3.7961 -1.1134 O 0 0 0 0 0 0 -6.8616 -4.0609 -0.2376 C 0 0 0 0 0 0 -6.7211 -3.2644 0.9110 O 0 0 0 0 0 0 4.1471 4.6179 -0.3391 C 0 0 0 0 0 0 3.9775 5.8834 -0.9401 C 0 0 0 0 0 0 4.8559 6.9403 -0.6311 C 0 0 0 0 0 0 5.9109 6.7331 0.2780 C 0 0 0 0 0 0 6.0885 5.4689 0.8735 C 0 0 0 0 0 0 5.2126 4.4083 0.5671 C 0 0 0 0 0 0 5.4671 2.8718 1.3166 Cl 0 0 0 0 0 0 1.4274 3.6798 3.3417 H 0 0 0 0 0 0 1.4847 2.1543 2.4673 H 0 0 0 0 0 0 2.9451 3.1217 2.6535 H 0 0 0 0 0 0 1.9224 4.9411 1.2302 H 0 0 0 0 0 0 0.4610 4.0056 1.0600 H 0 0 0 0 0 0 0.0606 0.5566 -2.5041 H 0 0 0 0 0 0 0.9766 -0.4827 -1.4296 H 0 0 0 0 0 0 -1.7723 0.1744 0.1379 H 0 0 0 0 0 0 -3.3441 -0.2413 1.7912 H 0 0 0 0 0 0 -5.4508 -1.3527 2.5264 H 0 0 0 0 0 0 -3.4508 -2.5386 -1.9115 H 0 0 0 0 0 0 -6.8494 -5.1146 0.0435 H 0 0 0 0 0 0 -7.8065 -3.8300 -0.7310 H 0 0 0 0 0 0 3.1729 6.0386 -1.6447 H 0 0 0 0 0 0 4.7237 7.9076 -1.0955 H 0 0 0 0 0 0 6.5887 7.5411 0.5142 H 0 0 0 0 0 0 6.9022 5.3081 1.5657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC02443472 > 23.4461 > 0.000141026 > 1 > ZINC02443472-2306 $$$$ ZINC02444401 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.8329 -5.3748 -2.0225 C 0 0 0 0 0 0 6.1913 -6.2435 -0.9312 C 0 0 0 0 0 0 6.6788 -5.9156 0.4027 N 0 0 0 0 0 0 7.6285 -6.5366 1.1363 C 0 0 0 0 0 0 7.7961 -5.9907 2.3442 N 0 0 0 0 0 0 6.9167 -4.9355 2.4058 N 0 0 0 0 0 0 6.2810 -4.9314 1.2338 C 0 0 0 0 0 0 5.0227 -3.7783 0.7841 S 0 0 0 0 0 0 5.1060 -2.6736 2.2388 C 0 0 0 0 0 0 4.1544 -1.4772 2.1938 C 0 0 0 0 0 0 4.1899 -0.6569 3.1069 O 0 0 0 0 0 0 3.3339 -1.4017 1.1309 N 0 0 0 0 0 0 2.3523 -0.4296 0.7926 C 0 0 0 0 0 0 1.8524 0.5376 1.6981 C 0 0 0 0 0 0 0.8738 1.4611 1.2832 C 0 0 0 0 0 0 0.3787 1.4322 -0.0329 C 0 0 0 0 0 0 0.8505 0.4465 -0.9372 C 0 0 0 0 0 0 1.8374 -0.4674 -0.5212 C 0 0 0 0 0 0 0.3689 0.3664 -2.2245 O 0 0 0 0 0 0 -0.8436 1.0793 -2.4439 C 0 0 0 0 0 0 -0.7375 2.4793 -1.8192 C 0 0 0 0 0 0 -0.5656 2.3586 -0.4118 O 0 0 0 0 0 0 8.3825 -7.7031 0.6994 C 0 0 0 0 0 0 7.9007 -8.9889 1.0250 C 0 0 0 0 0 0 8.6067 -10.1370 0.6157 C 0 0 0 0 0 0 9.8010 -10.0022 -0.1178 C 0 0 0 0 0 0 10.2894 -8.7202 -0.4375 C 0 0 0 0 0 0 9.5869 -7.5686 -0.0298 C 0 0 0 0 0 0 10.2219 -6.0141 -0.4392 Cl 0 0 0 0 0 0 6.4328 -5.6288 -3.0044 H 0 0 0 0 0 0 6.6414 -4.3146 -1.8538 H 0 0 0 0 0 0 7.9126 -5.5159 -2.0631 H 0 0 0 0 0 0 6.3827 -7.2979 -1.1321 H 0 0 0 0 0 0 5.1074 -6.1239 -0.9442 H 0 0 0 0 0 0 6.1231 -2.2935 2.3421 H 0 0 0 0 0 0 4.8873 -3.2473 3.1401 H 0 0 0 0 0 0 3.4810 -2.1422 0.4602 H 0 0 0 0 0 0 2.1998 0.5937 2.7185 H 0 0 0 0 0 0 0.5055 2.2013 1.9778 H 0 0 0 0 0 0 2.1916 -1.2026 -1.2280 H 0 0 0 0 0 0 -1.0199 1.1542 -3.5170 H 0 0 0 0 0 0 -1.6812 0.5265 -2.0161 H 0 0 0 0 0 0 0.0980 3.0341 -2.2488 H 0 0 0 0 0 0 -1.6428 3.0537 -2.0164 H 0 0 0 0 0 0 6.9888 -9.0909 1.5960 H 0 0 0 0 0 0 8.2352 -11.1202 0.8692 H 0 0 0 0 0 0 10.3467 -10.8812 -0.4302 H 0 0 0 0 0 0 11.2094 -8.6167 -0.9944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC02444401 > 18.1587 > 0.000113065 > 1 > ZINC02444401-2307 $$$$ ZINC02446761 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.6535 5.6732 0.4417 C 0 0 0 0 0 0 0.3203 4.1957 0.5756 C 0 0 0 0 0 0 -0.7912 3.8268 0.9534 O 0 0 0 0 0 0 1.3629 3.4050 0.2411 O 0 0 0 0 0 0 1.2532 2.0351 0.2811 C 0 0 0 0 0 0 0.2898 1.3379 -0.4820 C 0 0 0 0 0 0 0.2260 -0.0682 -0.4342 C 0 0 0 0 0 0 1.1320 -0.8044 0.3609 C 0 0 0 0 0 0 2.0978 -0.1022 1.1167 C 0 0 0 0 0 0 2.1613 1.3042 1.0721 C 0 0 0 0 0 0 1.0588 -2.2764 0.4199 C 0 0 0 0 0 0 -0.1193 -2.9283 0.4431 C 0 0 0 0 0 0 2.2891 -2.9140 0.3954 N 0 0 0 0 0 0 2.4305 -4.3004 0.3823 N 0 0 0 0 0 0 3.6158 -4.8824 0.1861 C 0 0 0 0 0 0 4.6582 -4.2476 0.0082 O 0 0 0 0 0 0 3.5733 -6.3856 0.2019 C 0 0 0 0 0 0 4.7589 -7.1533 0.0044 C 0 0 0 0 0 0 4.3394 -8.4523 0.0792 C 0 0 0 0 0 0 2.9822 -8.4090 0.3154 N 0 0 0 0 0 0 2.3876 -9.2175 0.4397 H 0 0 0 0 0 0 2.5003 -7.1515 0.3912 N 0 0 0 0 0 0 5.0774 -9.7094 -0.0355 C 0 0 0 0 0 0 6.4824 -9.7185 0.1157 C 0 0 0 0 0 0 7.2120 -10.9195 0.0113 C 0 0 0 0 0 0 6.5429 -12.1286 -0.2484 C 0 0 0 0 0 0 5.1453 -12.1347 -0.4043 C 0 0 0 0 0 0 4.4170 -10.9327 -0.2987 C 0 0 0 0 0 0 7.2412 -13.2828 -0.3493 F 0 0 0 0 0 0 0.9478 5.9017 -0.5822 H 0 0 0 0 0 0 -0.2140 6.2807 0.6989 H 0 0 0 0 0 0 1.4731 5.9359 1.1098 H 0 0 0 0 0 0 -0.4086 1.8814 -1.1015 H 0 0 0 0 0 0 -0.5191 -0.5812 -1.0242 H 0 0 0 0 0 0 2.7898 -0.6399 1.7484 H 0 0 0 0 0 0 2.9069 1.8253 1.6544 H 0 0 0 0 0 0 -0.1871 -4.0050 0.4612 H 0 0 0 0 0 0 -1.0539 -2.3860 0.4488 H 0 0 0 0 0 0 3.1427 -2.3888 0.2341 H 0 0 0 0 0 0 1.6044 -4.8626 0.5296 H 0 0 0 0 0 0 5.7583 -6.7827 -0.1703 H 0 0 0 0 0 0 7.0098 -8.7981 0.3190 H 0 0 0 0 0 0 8.2854 -10.9168 0.1304 H 0 0 0 0 0 0 4.6362 -13.0651 -0.6084 H 0 0 0 0 0 0 3.3469 -10.9622 -0.4347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02446761 > 15.9476 > 7.12713e-05 > 1 > ZINC02446761-2308 $$$$ ZINC02446761 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7185 5.6561 0.7098 C 0 0 0 0 0 0 0.3742 4.1783 0.8070 C 0 0 0 0 0 0 -0.7229 3.8072 1.2232 O 0 0 0 0 0 0 1.3902 3.3889 0.3964 O 0 0 0 0 0 0 1.2644 2.0199 0.3944 C 0 0 0 0 0 0 0.2615 1.3613 -0.3518 C 0 0 0 0 0 0 0.1796 -0.0447 -0.3484 C 0 0 0 0 0 0 1.1062 -0.8189 0.3845 C 0 0 0 0 0 0 2.1120 -0.1551 1.1228 C 0 0 0 0 0 0 2.1936 1.2510 1.1225 C 0 0 0 0 0 0 1.0138 -2.2910 0.3984 C 0 0 0 0 0 0 -0.1727 -2.9261 0.4499 C 0 0 0 0 0 0 2.2333 -2.9423 0.3019 N 0 0 0 0 0 0 2.3599 -4.3271 0.2464 N 0 0 0 0 0 0 3.5462 -4.8891 -0.0188 C 0 0 0 0 0 0 4.5591 -4.2113 -0.1969 O 0 0 0 0 0 0 3.5993 -6.3680 -0.0425 C 0 0 0 0 0 0 4.7435 -7.1090 0.0006 C 0 0 0 0 0 0 4.2736 -8.4577 -0.0443 C 0 0 0 0 0 0 2.9413 -8.5120 -0.1173 N 0 0 0 0 0 0 1.5569 -6.9788 -0.2069 H 0 0 0 0 0 0 2.5313 -7.2281 -0.1194 N 0 0 0 0 0 0 5.0650 -9.6992 -0.0227 C 0 0 0 0 0 0 6.4769 -9.6420 0.0303 C 0 0 0 0 0 0 7.2443 -10.8240 0.0522 C 0 0 0 0 0 0 6.6086 -12.0783 0.0215 C 0 0 0 0 0 0 5.2052 -12.1502 -0.0312 C 0 0 0 0 0 0 4.4386 -10.9679 -0.0531 C 0 0 0 0 0 0 7.3461 -13.2128 0.0428 F 0 0 0 0 0 0 0.9676 5.9182 -0.3180 H 0 0 0 0 0 0 -0.1287 6.2630 1.0287 H 0 0 0 0 0 0 1.5714 5.8863 1.3475 H 0 0 0 0 0 0 -0.4535 1.9350 -0.9235 H 0 0 0 0 0 0 -0.5964 -0.5265 -0.9245 H 0 0 0 0 0 0 2.8221 -0.7214 1.7077 H 0 0 0 0 0 0 2.9693 1.7430 1.6907 H 0 0 0 0 0 0 -0.2622 -4.0003 0.4360 H 0 0 0 0 0 0 -1.0959 -2.3675 0.5127 H 0 0 0 0 0 0 3.0891 -2.4208 0.1311 H 0 0 0 0 0 0 1.5332 -4.8519 0.4759 H 0 0 0 0 0 0 5.7542 -6.7337 0.0570 H 0 0 0 0 0 0 6.9839 -8.6894 0.0537 H 0 0 0 0 0 0 8.3222 -10.7729 0.0923 H 0 0 0 0 0 0 4.7186 -13.1139 -0.0548 H 0 0 0 0 0 0 3.3612 -11.0388 -0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 41 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02446761 > 6.57679 > 6.51121e-05 > 1 > ZINC02446761-2309 $$$$ ZINC02447418 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.4743 13.0033 0.0251 C 0 0 0 0 0 0 -4.0765 13.0331 0.2692 O 0 0 0 0 0 0 -3.3451 11.8835 0.0524 C 0 0 0 0 0 0 -3.9102 10.6713 -0.4136 C 0 0 0 0 0 0 -3.1044 9.5360 -0.6126 C 0 0 0 0 0 0 -1.7200 9.5834 -0.3487 C 0 0 0 0 0 0 -1.1565 10.7937 0.1087 C 0 0 0 0 0 0 -1.9575 11.9451 0.3150 C 0 0 0 0 0 0 -1.4599 13.1506 0.7664 O 0 0 0 0 0 0 -0.0746 13.2470 1.0591 C 0 0 0 0 0 0 -0.8758 8.3946 -0.5702 C 0 0 0 0 0 0 0.3501 8.4876 -1.1198 C 0 0 0 0 0 0 -1.4314 7.2073 -0.1207 N 0 0 0 0 0 0 -0.7831 5.9784 -0.2003 N 0 0 0 0 0 0 -1.3220 4.8896 0.3633 C 0 0 0 0 0 0 -2.4080 4.9309 0.9431 O 0 0 0 0 0 0 -0.5763 3.6203 0.2131 C 0 0 0 0 0 0 -1.0997 2.3769 0.4119 C 0 0 0 0 0 0 0.0003 1.5078 0.1416 C 0 0 0 0 0 0 1.1037 2.1824 -0.1857 N 0 0 0 0 0 0 1.4085 4.2239 -0.3020 H 0 0 0 0 0 0 0.7455 3.4811 -0.1368 N 0 0 0 0 0 0 0.0411 0.0508 0.1869 C 0 0 0 0 0 0 1.0959 -0.7886 -0.0665 C 0 0 0 0 0 0 0.7606 -2.1680 0.0777 C 0 0 0 0 0 0 -0.5476 -2.3613 0.4398 C 0 0 0 0 0 0 -1.3958 -0.8467 0.6112 S 0 0 0 0 0 0 -5.8983 13.9817 0.2503 H 0 0 0 0 0 0 -5.6919 12.7832 -1.0208 H 0 0 0 0 0 0 -5.9751 12.2731 0.6622 H 0 0 0 0 0 0 -4.9632 10.5865 -0.6313 H 0 0 0 0 0 0 -3.5576 8.6285 -0.9844 H 0 0 0 0 0 0 -0.0977 10.8156 0.3104 H 0 0 0 0 0 0 0.1485 14.2553 1.4076 H 0 0 0 0 0 0 0.2151 12.5539 1.8499 H 0 0 0 0 0 0 0.5339 13.0630 0.1728 H 0 0 0 0 0 0 0.7399 9.4425 -1.4432 H 0 0 0 0 0 0 0.9908 7.6331 -1.2668 H 0 0 0 0 0 0 -2.3089 7.2024 0.3929 H 0 0 0 0 0 0 0.0559 5.9586 -0.7545 H 0 0 0 0 0 0 -2.1104 2.1312 0.7028 H 0 0 0 0 0 0 2.0833 -0.4516 -0.3469 H 0 0 0 0 0 0 1.4822 -2.9554 -0.0871 H 0 0 0 0 0 0 -1.0659 -3.2927 0.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 41 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02447418 > 16.1207 > 0.000155677 > 1 > ZINC02447418-2310 $$$$ ZINC02447874 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1139 7.7330 -2.5280 C 0 0 0 0 0 0 -1.0345 5.9471 -2.8269 S 0 0 0 0 0 0 0.1526 5.4643 -1.5477 C 0 0 0 0 0 0 0.4901 3.9661 -1.5697 C 0 0 0 0 0 0 1.3428 3.4942 -0.3602 C 0 0 1 0 0 0 0.7632 3.7238 0.5364 H 0 0 0 0 0 0 1.5331 1.9674 -0.3778 C 0 0 0 0 0 0 2.6439 1.4930 -0.6097 O 0 0 0 0 0 0 0.4377 1.2396 -0.1159 N 0 0 0 0 0 0 0.3057 -0.1648 -0.0661 C 0 0 0 0 0 0 -0.9122 -0.6383 0.2161 N 0 0 0 0 0 0 -0.8771 -2.0312 0.2266 C 0 0 0 0 0 0 -1.9619 -2.8968 0.4833 C 0 0 0 0 0 0 -1.8021 -4.2967 0.4659 C 0 0 0 0 0 0 -0.5412 -4.8586 0.1887 C 0 0 0 0 0 0 0.5604 -4.0214 -0.0712 C 0 0 0 0 0 0 0.3902 -2.6247 -0.0515 C 0 0 0 0 0 0 1.5849 -1.3632 -0.3383 S 0 0 0 0 0 0 2.6608 4.1595 -0.2363 N 0 0 0 0 0 0 3.5214 4.4639 -1.2470 C 0 0 0 0 0 0 3.3496 4.3823 -2.4620 O 0 0 0 0 0 0 4.7636 4.9665 -0.6102 C 0 0 0 0 0 0 5.9531 5.4411 -1.1873 C 0 0 0 0 0 0 6.9754 5.8552 -0.2988 C 0 0 0 0 0 0 6.7890 5.7858 1.1082 C 0 0 0 0 0 0 5.5764 5.3009 1.6562 C 0 0 0 0 0 0 4.5846 4.8999 0.7459 C 0 0 0 0 0 0 3.2271 4.3547 0.9821 C 0 0 0 0 0 0 2.7307 4.1476 2.0898 O 0 0 0 0 0 0 -1.4606 7.9382 -1.5151 H 0 0 0 0 0 0 -0.1319 8.1876 -2.6610 H 0 0 0 0 0 0 -1.8058 8.1995 -3.2296 H 0 0 0 0 0 0 -0.2644 5.7389 -0.5781 H 0 0 0 0 0 0 1.0576 6.0567 -1.6829 H 0 0 0 0 0 0 0.9578 3.7004 -2.5185 H 0 0 0 0 0 0 -0.4544 3.4201 -1.5671 H 0 0 0 0 0 0 -0.4127 1.7469 0.0636 H 0 0 0 0 0 0 -2.9279 -2.4658 0.6953 H 0 0 0 0 0 0 -2.6482 -4.9396 0.6652 H 0 0 0 0 0 0 -0.4203 -5.9339 0.1755 H 0 0 0 0 0 0 1.5330 -4.4401 -0.2856 H 0 0 0 0 0 0 6.0761 5.4822 -2.2608 H 0 0 0 0 0 0 7.9097 6.2256 -0.6963 H 0 0 0 0 0 0 7.5834 6.1043 1.7683 H 0 0 0 0 0 0 5.4161 5.2370 2.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02447874 > 5_S_19_7_4_6 > -5.52742 > 5.92089e-05 > 1 > 5_S_19_7_4_6 > 5_S_19_7_4_6 > ZINC02447874-2311 $$$$ ZINC02449086 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6009 3.9247 2.7030 C 0 0 0 0 0 0 1.7718 3.1150 3.2793 C 0 0 0 0 0 0 1.7067 3.0326 4.8116 C 0 0 0 0 0 0 1.8563 1.7312 2.6496 C 0 0 0 0 0 0 2.9901 1.3652 1.8953 C 0 0 0 0 0 0 3.0778 0.0873 1.3106 C 0 0 0 0 0 0 2.0308 -0.8502 1.4794 C 0 0 0 0 0 0 0.8926 -0.4762 2.2246 C 0 0 0 0 0 0 0.8069 0.8019 2.8086 C 0 0 0 0 0 0 2.0341 -2.1505 0.9047 N 0 0 0 0 0 0 3.0661 -2.8848 0.4511 C 0 0 0 0 0 0 4.2416 -2.5236 0.5002 O 0 0 0 0 0 0 2.6800 -4.1885 -0.0921 C 0 0 0 0 0 0 1.4116 -4.6271 -0.2185 C 0 0 0 0 0 0 1.1153 -6.0001 -0.7898 C 0 0 0 0 0 0 2.3394 -6.8258 -1.2152 C 0 0 0 0 0 0 2.1458 -7.9377 -1.7036 O 0 0 0 0 0 0 3.5773 -6.2870 -1.0381 N 0 0 0 0 0 0 3.7339 -4.9914 -0.4937 N 0 0 0 0 0 0 4.7875 -6.9443 -1.4046 C 0 0 0 0 0 0 5.0451 -8.2792 -1.0131 C 0 0 0 0 0 0 6.2618 -8.9008 -1.3560 C 0 0 0 0 0 0 7.2349 -8.1920 -2.0849 C 0 0 0 0 0 0 6.9918 -6.8603 -2.4702 C 0 0 0 0 0 0 5.7755 -6.2369 -2.1287 C 0 0 0 0 0 0 8.7248 -8.9525 -2.5029 Cl 0 0 0 0 0 0 -0.3600 3.4596 2.9233 H 0 0 0 0 0 0 0.5812 4.9341 3.1145 H 0 0 0 0 0 0 0.6857 4.0134 1.6194 H 0 0 0 0 0 0 2.6879 3.6511 3.0260 H 0 0 0 0 0 0 1.7063 4.0268 5.2589 H 0 0 0 0 0 0 0.8084 2.5171 5.1515 H 0 0 0 0 0 0 2.5680 2.4942 5.2087 H 0 0 0 0 0 0 3.8027 2.0633 1.7565 H 0 0 0 0 0 0 3.9574 -0.1465 0.7300 H 0 0 0 0 0 0 0.0744 -1.1674 2.3637 H 0 0 0 0 0 0 -0.0698 1.0670 3.3811 H 0 0 0 0 0 0 1.1432 -2.6139 0.8758 H 0 0 0 0 0 0 0.5507 -4.0439 0.0694 H 0 0 0 0 0 0 0.5581 -6.5749 -0.0504 H 0 0 0 0 0 0 0.4669 -5.8844 -1.6581 H 0 0 0 0 0 0 4.6714 -4.6419 -0.3291 H 0 0 0 0 0 0 4.3075 -8.8346 -0.4516 H 0 0 0 0 0 0 6.4488 -9.9225 -1.0602 H 0 0 0 0 0 0 7.7398 -6.3188 -3.0304 H 0 0 0 0 0 0 5.6001 -5.2173 -2.4402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02449086 > 13.4062 > 8.04836e-05 > 1 > ZINC02449086-2312 $$$$ ZINC02449774 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.3076 -0.3615 -0.6695 C 0 0 0 0 0 0 -3.3277 -1.3302 -0.5778 C 0 0 0 0 0 0 -4.5111 -1.0460 0.1292 C 0 0 0 0 0 0 -4.6794 0.2106 0.7396 C 0 0 0 0 0 0 -3.6611 1.1806 0.6482 C 0 0 0 0 0 0 -2.4617 0.8989 -0.0432 C 0 0 0 0 0 0 -1.3952 1.9532 -0.1409 C 0 0 0 0 0 0 -1.6925 3.1445 -0.1893 O 0 0 0 0 0 0 -0.1369 1.4916 -0.0937 N 0 0 0 0 0 0 0.9685 2.2743 -0.1708 N 0 0 0 0 0 0 2.1117 1.6952 -0.0573 C 0 0 0 0 0 0 3.4612 2.2585 -0.1047 C 0 0 0 0 0 0 4.5434 1.4630 0.0485 C 0 0 0 0 0 0 5.8946 2.0225 0.0066 C 0 0 0 0 0 0 7.0501 1.2316 0.1550 C 0 0 0 0 0 0 8.3244 1.8293 0.0986 C 0 0 0 0 0 0 8.4404 3.2340 -0.0830 C 0 0 0 0 0 0 7.2814 4.0189 -0.2426 C 0 0 0 0 0 0 6.0106 3.4121 -0.1962 C 0 0 0 0 0 0 4.8307 4.1853 -0.3488 N 0 0 0 0 0 0 4.9251 5.1776 -0.4951 H 0 0 0 0 0 0 3.5659 3.7197 -0.3224 C 0 0 0 0 0 0 2.6544 4.5251 -0.4805 O 0 0 0 0 0 0 9.6700 3.8513 -0.1161 O 0 0 0 0 0 0 10.7384 3.0632 0.3971 C 0 0 0 0 0 0 10.6537 1.6436 -0.1845 C 0 0 0 0 0 0 9.4376 1.0313 0.2308 O 0 0 0 0 0 0 -5.8829 -2.3576 0.2520 Br 0 0 0 0 0 0 -1.4191 -0.5910 -1.2393 H 0 0 0 0 0 0 -3.2109 -2.2915 -1.0567 H 0 0 0 0 0 0 -5.5922 0.4313 1.2734 H 0 0 0 0 0 0 -3.7996 2.1487 1.1106 H 0 0 0 0 0 0 0.0134 0.5026 0.0172 H 0 0 0 0 0 0 2.1435 0.6164 0.1023 H 0 0 0 0 0 0 4.4498 0.3986 0.2084 H 0 0 0 0 0 0 6.9689 0.1654 0.3039 H 0 0 0 0 0 0 7.3798 5.0840 -0.3908 H 0 0 0 0 0 0 11.6847 3.5304 0.1240 H 0 0 0 0 0 0 10.6918 3.0397 1.4869 H 0 0 0 0 0 0 10.7040 1.6670 -1.2741 H 0 0 0 0 0 0 11.4908 1.0389 0.1648 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02449774 > 28.1228 > 0.000118561 > 1 > ZINC02449774-2313 $$$$ ZINC02450394 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0478 1.2269 -0.0202 C 0 0 0 0 0 0 -0.6912 1.5882 1.1928 O 0 0 0 0 0 0 -0.1018 1.2101 2.3791 C 0 0 0 0 0 0 1.1137 0.4934 2.4742 C 0 0 0 0 0 0 1.6448 0.1546 3.7330 C 0 0 0 0 0 0 0.9746 0.5181 4.9282 C 0 0 0 0 0 0 -0.2494 1.2257 4.8313 C 0 0 0 0 0 0 -0.7663 1.5693 3.5654 C 0 0 0 0 0 0 -1.0072 1.6380 6.0140 C 0 0 0 0 0 0 -1.4288 2.9576 6.3577 C 0 0 0 0 0 0 -2.1094 2.7759 7.5253 C 0 0 0 0 0 0 -2.1123 1.4337 7.8203 N 0 0 0 0 0 0 -1.4428 0.7280 6.8874 N 0 0 0 0 0 0 -2.5824 0.9850 8.5925 H 0 0 0 0 0 0 -2.7433 3.8530 8.3161 C 0 0 0 0 0 0 -2.9640 4.9619 7.8276 O 0 0 0 0 0 0 -3.0195 3.5764 9.5967 N 0 0 0 0 0 0 -3.6035 4.5366 10.4175 N 0 0 0 0 0 0 -3.9275 4.3212 11.7494 C 0 0 0 0 0 0 -3.6854 3.1472 12.3648 C 0 0 0 0 0 0 -4.5122 5.4655 12.3992 C 0 0 0 0 0 0 -4.6989 5.6522 13.7476 C 0 0 0 0 0 0 -5.3261 6.8932 14.0658 C 0 0 0 0 0 0 -5.6205 7.6411 12.9567 C 0 0 0 0 0 0 -5.1343 6.8331 11.4929 S 0 0 0 0 0 0 1.4707 0.2375 6.1854 O 0 0 0 0 0 0 2.6173 -0.5914 6.2947 C 0 0 0 0 0 0 0.0358 0.1439 -0.1198 H 0 0 0 0 0 0 0.9438 1.6754 -0.0941 H 0 0 0 0 0 0 -0.6371 1.5906 -0.8618 H 0 0 0 0 0 0 1.6634 0.1947 1.5954 H 0 0 0 0 0 0 2.5801 -0.3820 3.7530 H 0 0 0 0 0 0 -1.6980 2.1121 3.5042 H 0 0 0 0 0 0 -1.2506 3.8873 5.8382 H 0 0 0 0 0 0 -2.7687 2.7110 10.0431 H 0 0 0 0 0 0 -3.7765 5.4376 9.9793 H 0 0 0 0 0 0 -3.9399 3.0020 13.4042 H 0 0 0 0 0 0 -3.2356 2.3047 11.8648 H 0 0 0 0 0 0 -4.4065 4.9526 14.5161 H 0 0 0 0 0 0 -5.5365 7.1872 15.0842 H 0 0 0 0 0 0 -6.0931 8.6116 12.9051 H 0 0 0 0 0 0 2.8275 -0.7740 7.3484 H 0 0 0 0 0 0 2.4575 -1.5596 5.8183 H 0 0 0 0 0 0 3.4968 -0.1133 5.8619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 34 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02450394 > 19.5838 > 7.00672e-05 > 1 > ZINC02450394-2314 $$$$ ZINC02450448 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.6864 -2.5642 0.4394 C 0 0 0 0 0 0 5.6636 -1.3665 1.1781 C 0 0 0 0 0 0 4.5450 -0.5135 1.1003 C 0 0 0 0 0 0 3.4404 -0.8403 0.2819 C 0 0 0 0 0 0 3.4732 -2.0504 -0.4457 C 0 0 0 0 0 0 4.5888 -2.9079 -0.3717 C 0 0 0 0 0 0 2.2705 0.0540 0.1957 C 0 0 0 0 0 0 2.3189 1.3905 -0.2559 C 0 0 0 0 0 0 3.5067 2.0045 -0.7174 C 0 0 0 0 0 0 3.4830 3.3415 -1.1515 C 0 0 0 0 0 0 2.2772 4.0645 -1.1303 C 0 0 0 0 0 0 1.0940 3.4446 -0.6807 C 0 0 0 0 0 0 1.1002 2.1060 -0.2428 C 0 0 0 0 0 0 -0.0425 1.5310 0.1681 N 0 0 0 0 0 0 0.0450 0.2706 0.5701 C 0 0 0 0 0 0 1.1088 -0.4968 0.5930 N 0 0 0 0 0 0 -1.1145 -0.3210 0.9925 N 0 0 0 0 0 0 -2.3292 0.2099 0.5820 N 0 0 0 0 0 0 -3.4266 -0.5436 0.5304 C 0 0 0 0 0 0 -3.4415 -1.7335 0.8477 O 0 0 0 0 0 0 -4.7274 0.0912 0.0590 C 0 0 0 0 0 0 -6.7428 -1.0738 -0.8310 C 0 0 0 0 0 0 -7.7300 -2.2233 -0.5589 C 0 0 0 0 0 0 -8.4984 -2.0007 0.7518 C 0 0 0 0 0 0 -7.5170 -1.7785 1.9116 C 0 0 0 0 0 0 -6.5382 -0.6330 1.5995 C 0 0 0 0 0 0 5.0783 4.1676 -1.7673 Br 0 0 0 0 0 0 6.5432 -3.2208 0.4986 H 0 0 0 0 0 0 6.5033 -1.1041 1.8061 H 0 0 0 0 0 0 4.5319 0.4014 1.6750 H 0 0 0 0 0 0 2.6300 -2.3199 -1.0648 H 0 0 0 0 0 0 4.6022 -3.8302 -0.9350 H 0 0 0 0 0 0 4.4427 1.4660 -0.7526 H 0 0 0 0 0 0 2.2667 5.0923 -1.4635 H 0 0 0 0 0 0 0.1706 4.0010 -0.6677 H 0 0 0 0 0 0 -1.0586 -1.3166 1.1690 H 0 0 0 0 0 0 -2.2382 1.1760 0.2802 H 0 0 0 0 0 0 -4.8989 1.0442 0.5623 H 0 0 0 0 0 0 -4.6246 0.2997 -1.0071 H 0 0 0 0 0 0 -7.2884 -0.1489 -1.0275 H 0 0 0 0 0 0 -6.1699 -1.3015 -1.7319 H 0 0 0 0 0 0 -7.1935 -3.1731 -0.5133 H 0 0 0 0 0 0 -8.4333 -2.3152 -1.3889 H 0 0 0 0 0 0 -9.1410 -2.8581 0.9617 H 0 0 0 0 0 0 -9.1627 -1.1398 0.6542 H 0 0 0 0 0 0 -6.9636 -2.6989 2.1088 H 0 0 0 0 0 0 -8.0692 -1.5581 2.8271 H 0 0 0 0 0 0 -5.8186 -0.5417 2.4155 H 0 0 0 0 0 0 -7.0778 0.3145 1.5467 H 0 0 0 0 0 0 -5.8219 -0.8752 0.3185 N 0 3 0 0 0 0 -5.2944 -1.7376 0.4500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02450448 > -122.6 > 0.000111412 > 1 > ZINC02450448-2315 $$$$ ZINC02450498 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1323 12.4828 3.6414 C 0 0 0 0 0 0 -0.3162 12.5231 2.1199 C 0 0 0 0 0 0 0.8190 11.8273 1.3972 C 0 0 0 0 0 0 1.8697 12.5977 1.0949 N 0 0 0 0 0 0 2.8833 11.9523 0.5068 C 0 0 0 0 0 0 4.1825 12.3836 0.0120 C 0 0 0 0 0 0 4.9035 13.5970 -0.0638 C 0 0 0 0 0 0 6.1946 13.6366 -0.6352 C 0 0 0 0 0 0 6.7905 12.4618 -1.1423 C 0 0 0 0 0 0 6.0976 11.2369 -1.0812 C 0 0 0 0 0 0 4.8150 11.2165 -0.5097 C 0 0 0 0 0 0 3.9850 10.1236 -0.3593 O 0 0 0 0 0 0 2.8273 10.5633 0.2500 C 0 0 0 0 0 0 1.6825 9.8681 0.6263 C 0 0 0 0 0 0 0.6664 10.5158 1.2142 N 0 0 0 0 0 0 1.4933 8.1351 0.3698 S 0 0 0 0 0 0 -0.1500 7.7325 1.0491 C 0 0 0 0 0 0 -0.5483 6.2613 0.9478 C 0 0 0 0 0 0 -1.6692 5.9264 1.3224 O 0 0 0 0 0 0 0.3715 5.4216 0.4403 N 0 0 0 0 0 0 0.3141 4.0182 0.2127 C 0 0 0 0 0 0 -0.6975 3.1720 0.7295 C 0 0 0 0 0 0 -0.6715 1.7889 0.4638 C 0 0 0 0 0 0 0.3623 1.2338 -0.3133 C 0 0 0 0 0 0 1.3761 2.0665 -0.8239 C 0 0 0 0 0 0 1.3510 3.4494 -0.5590 C 0 0 0 0 0 0 2.3871 1.5436 -1.5754 O 0 0 0 0 0 0 -0.9533 12.9878 4.1491 H 0 0 0 0 0 0 -0.0938 11.4536 3.9993 H 0 0 0 0 0 0 0.7979 12.9728 3.9304 H 0 0 0 0 0 0 -0.3775 13.5572 1.7789 H 0 0 0 0 0 0 -1.2604 12.0520 1.8445 H 0 0 0 0 0 0 4.4502 14.4978 0.3235 H 0 0 0 0 0 0 6.7299 14.5742 -0.6841 H 0 0 0 0 0 0 7.7786 12.5013 -1.5777 H 0 0 0 0 0 0 6.5400 10.3292 -1.4647 H 0 0 0 0 0 0 -0.9007 8.3308 0.5320 H 0 0 0 0 0 0 -0.1800 8.0270 2.0984 H 0 0 0 0 0 0 1.2197 5.8859 0.1472 H 0 0 0 0 0 0 -1.5027 3.5555 1.3377 H 0 0 0 0 0 0 -1.4492 1.1535 0.8612 H 0 0 0 0 0 0 0.3669 0.1713 -0.5072 H 0 0 0 0 0 0 2.1384 4.0706 -0.9604 H 0 0 0 0 0 0 2.3193 0.6108 -1.7082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02450498 > -87.5257 > 0.000103646 > 1 > ZINC02450498-2316 $$$$ ZINC02451973 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0882 1.0385 0.0212 C 0 0 0 0 0 0 0.8985 1.3164 0.9168 C 0 0 0 0 0 0 -0.4092 1.0536 0.4551 C 0 0 0 0 0 0 -1.5171 1.3113 1.2871 C 0 0 0 0 0 0 -1.3109 1.8310 2.5801 C 0 0 0 0 0 0 -0.0089 2.0930 3.0484 C 0 0 0 0 0 0 1.0974 1.8340 2.2148 C 0 0 0 0 0 0 -2.7130 2.1725 3.6435 S 0 0 0 0 0 0 -3.9520 2.0579 2.8582 O 0 0 0 0 0 0 -2.5416 1.4186 4.8919 O 0 0 0 0 0 0 -2.5388 3.8236 4.0582 N 0 0 1 0 0 0 -3.2345 4.7584 3.2508 N 0 0 0 0 0 0 -2.8121 5.0515 2.0058 C 0 0 0 0 0 0 -1.7691 4.6145 1.5187 O 0 0 0 0 0 0 -3.7413 5.9499 1.3348 C 0 0 0 0 0 0 -3.5425 6.4071 0.0795 C 0 0 0 0 0 0 -4.4176 7.2797 -0.7226 C 0 0 0 0 0 0 -3.8139 8.1994 -1.6054 C 0 0 0 0 0 0 -4.6016 9.0754 -2.3744 C 0 0 0 0 0 0 -6.0014 9.0366 -2.2611 C 0 0 0 0 0 0 -6.6314 8.1294 -1.3892 C 0 0 0 0 0 0 -5.8283 7.2502 -0.6211 C 0 0 0 0 0 0 -8.0106 8.1666 -1.3523 O 0 0 0 0 0 0 -8.6782 7.2878 -0.4581 C 0 0 0 0 0 0 -6.7763 9.8784 -2.9966 O 0 0 0 0 0 0 -5.0406 6.3279 2.4650 S 0 0 0 0 0 0 -4.3713 5.3281 3.7126 C 0 0 0 0 0 0 -5.0439 5.1606 5.2308 S 0 0 0 0 0 0 2.4411 0.0177 0.1696 H 0 0 0 0 0 0 2.9095 1.7216 0.2403 H 0 0 0 0 0 0 1.8224 1.1610 -1.0293 H 0 0 0 0 0 0 -0.5687 0.6563 -0.5371 H 0 0 0 0 0 0 -2.5209 1.1164 0.9392 H 0 0 0 0 0 0 0.1320 2.4888 4.0431 H 0 0 0 0 0 0 2.0961 2.0350 2.5752 H 0 0 0 0 0 0 -2.8909 3.9296 5.0106 H 0 0 0 0 0 0 -2.6586 6.0608 -0.4412 H 0 0 0 0 0 0 -2.7379 8.2435 -1.6950 H 0 0 0 0 0 0 -4.1346 9.7787 -3.0482 H 0 0 0 0 0 0 -6.2882 6.5292 0.0334 H 0 0 0 0 0 0 -8.4874 6.2435 -0.7091 H 0 0 0 0 0 0 -8.3838 7.4708 0.5764 H 0 0 0 0 0 0 -9.7536 7.4514 -0.5277 H 0 0 0 0 0 0 -7.6850 9.7045 -2.7905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02451973 > -33.475 > 4.37721e-05 > 1 > 11_R_8_12_36 > 11_R_8_12_36 > ZINC02451973-2317 $$$$ ZINC02452662 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.2387 8.3380 -2.6849 C 0 0 0 0 0 0 -7.5720 9.3033 -1.6945 C 0 0 0 0 0 0 -7.9763 9.0570 -0.3160 N 0 0 0 0 0 0 -8.9097 9.6965 0.4225 C 0 0 0 0 0 0 -8.9933 9.2344 1.6734 N 0 0 0 0 0 0 -8.0722 8.2174 1.7614 N 0 0 0 0 0 0 -7.4986 8.1500 0.5597 C 0 0 0 0 0 0 -6.2224 7.0111 0.1246 S 0 0 0 0 0 0 -6.1876 6.0129 1.6561 C 0 0 0 0 0 0 -5.1929 4.8514 1.6449 C 0 0 0 0 0 0 -5.1623 4.0872 2.6059 O 0 0 0 0 0 0 -4.4104 4.7407 0.5568 N 0 0 0 0 0 0 -3.4051 3.7869 0.2420 C 0 0 0 0 0 0 -2.9582 3.7412 -1.0945 C 0 0 0 0 0 0 -1.9553 2.8350 -1.4874 C 0 0 0 0 0 0 -1.3685 1.9623 -0.5409 C 0 0 0 0 0 0 -1.8165 2.0073 0.7955 C 0 0 0 0 0 0 -2.8195 2.9136 1.1885 C 0 0 0 0 0 0 -0.3641 1.0069 -0.8586 N 0 0 0 0 0 0 0.4371 0.9361 -1.9356 C 0 0 0 0 0 0 0.4438 1.7400 -2.8637 O 0 0 0 0 0 0 1.4096 -0.2351 -1.9609 C 0 0 0 0 0 0 -9.7296 10.8013 -0.0543 C 0 0 0 0 0 0 -9.2800 12.1232 0.1494 C 0 0 0 0 0 0 -10.0499 13.2132 -0.3016 C 0 0 0 0 0 0 -11.2759 12.9838 -0.9548 C 0 0 0 0 0 0 -11.7321 11.6659 -1.1526 C 0 0 0 0 0 0 -10.9656 10.5722 -0.7027 C 0 0 0 0 0 0 -11.5624 8.9710 -0.9620 Cl 0 0 0 0 0 0 -8.0003 7.2995 -2.4529 H 0 0 0 0 0 0 -9.3235 8.4410 -2.6756 H 0 0 0 0 0 0 -7.9004 8.5333 -3.7028 H 0 0 0 0 0 0 -7.8117 10.3339 -1.9581 H 0 0 0 0 0 0 -6.4867 9.2182 -1.7590 H 0 0 0 0 0 0 -7.1825 5.6054 1.8404 H 0 0 0 0 0 0 -5.9460 6.6580 2.5016 H 0 0 0 0 0 0 -4.6118 5.4297 -0.1535 H 0 0 0 0 0 0 -3.3853 4.3969 -1.8390 H 0 0 0 0 0 0 -1.6584 2.8249 -2.5252 H 0 0 0 0 0 0 -1.3906 1.3523 1.5410 H 0 0 0 0 0 0 -3.1171 2.9222 2.2260 H 0 0 0 0 0 0 -0.2012 0.3034 -0.1570 H 0 0 0 0 0 0 0.8720 -1.1820 -1.9146 H 0 0 0 0 0 0 1.9941 -0.2222 -2.8815 H 0 0 0 0 0 0 2.1007 -0.1776 -1.1202 H 0 0 0 0 0 0 -8.3431 12.2981 0.6589 H 0 0 0 0 0 0 -9.7026 14.2244 -0.1416 H 0 0 0 0 0 0 -11.8705 13.8182 -1.2988 H 0 0 0 0 0 0 -12.6760 11.4902 -1.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02452662 > 0.592446 > 0.000118382 > 1 > ZINC02452662-2318 $$$$ ZINC02452919 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 15.4292 4.6337 0.1111 C 0 0 0 0 0 0 14.9884 3.2866 0.0416 O 0 0 0 0 0 0 13.6325 3.0399 -0.0267 C 0 0 0 0 0 0 12.6496 4.0595 -0.0279 C 0 0 0 0 0 0 11.2823 3.7363 -0.0996 C 0 0 0 0 0 0 10.8636 2.3919 -0.1718 C 0 0 0 0 0 0 11.8459 1.3764 -0.1707 C 0 0 0 0 0 0 13.2269 1.6878 -0.0989 C 0 0 0 0 0 0 14.2252 0.7346 -0.0944 O 0 0 0 0 0 0 13.8549 -0.6332 -0.1739 C 0 0 0 0 0 0 9.4298 2.0668 -0.2451 C 0 0 0 0 0 0 8.3191 2.9659 -0.2304 C 0 0 0 0 0 0 7.2362 2.1416 -0.3167 C 0 0 0 0 0 0 7.6852 0.8460 -0.3901 N 0 0 0 0 0 0 9.0312 0.7955 -0.3428 N 0 0 0 0 0 0 7.1223 0.0161 -0.5072 H 0 0 0 0 0 0 5.8268 2.5923 -0.3364 C 0 0 0 0 0 0 5.5372 3.7726 -0.5359 O 0 0 0 0 0 0 4.8915 1.6674 -0.0854 N 0 0 0 0 0 0 3.5434 2.0126 -0.0697 N 0 0 0 0 0 0 2.5180 1.1133 0.1854 C 0 0 0 0 0 0 2.7525 -0.1926 0.4209 C 0 0 0 0 0 0 1.2042 1.7019 0.1486 C 0 0 0 0 0 0 -0.0022 1.0448 0.1173 C 0 0 0 0 0 0 -1.1256 1.9236 0.1039 C 0 0 0 0 0 0 -0.7681 3.2455 0.1325 C 0 0 0 0 0 0 0.9615 3.4395 0.1793 S 0 0 0 0 0 0 15.0530 5.1306 1.0062 H 0 0 0 0 0 0 16.5180 4.6523 0.1574 H 0 0 0 0 0 0 15.1276 5.1980 -0.7723 H 0 0 0 0 0 0 12.9187 5.1026 0.0255 H 0 0 0 0 0 0 10.5559 4.5346 -0.0994 H 0 0 0 0 0 0 11.5148 0.3516 -0.2259 H 0 0 0 0 0 0 14.7539 -1.2492 -0.1632 H 0 0 0 0 0 0 13.2419 -0.9306 0.6780 H 0 0 0 0 0 0 13.3194 -0.8484 -1.0996 H 0 0 0 0 0 0 8.3063 4.0434 -0.1652 H 0 0 0 0 0 0 5.1016 0.7156 0.1608 H 0 0 0 0 0 0 3.3419 2.9935 -0.2462 H 0 0 0 0 0 0 3.7429 -0.6179 0.4338 H 0 0 0 0 0 0 1.9396 -0.8772 0.6123 H 0 0 0 0 0 0 -0.1233 -0.0279 0.0985 H 0 0 0 0 0 0 -2.1421 1.5579 0.0752 H 0 0 0 0 0 0 -1.4085 4.1161 0.1318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02452919 > 12.3008 > 0.000130865 > 1 > ZINC02452919-2319 $$$$ ZINC02454209 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.2894 0.3634 -0.4051 C 0 0 0 0 0 0 3.8181 -0.1253 -2.0720 S 0 0 0 0 0 0 2.5845 0.6393 -3.1059 C 0 0 0 0 0 0 1.6424 1.3478 -2.4807 N 0 0 0 0 0 0 0.7292 1.8900 -3.2953 C 0 0 0 0 0 0 -0.3683 2.6736 -2.9159 C 0 0 0 0 0 0 -0.7590 3.0671 -1.6282 C 0 0 0 0 0 0 -1.8963 3.8505 -1.4813 C 0 0 0 0 0 0 -2.6418 4.2357 -2.6233 C 0 0 0 0 0 0 -2.2677 3.8642 -3.8767 N 0 0 0 0 0 0 -1.1407 3.0913 -3.9898 C 0 0 0 0 0 0 -0.5649 2.5462 -5.5543 S 0 0 0 0 0 0 0.7881 1.7093 -4.7131 C 0 0 0 0 0 0 1.8485 0.9610 -5.2198 C 0 0 0 0 0 0 2.7383 0.3920 -4.3994 N 0 0 0 0 0 0 1.9885 0.7131 -6.5334 N 0 0 0 0 0 0 3.1147 1.2825 -7.2645 C 0 0 0 0 0 0 2.8968 2.7740 -7.5601 C 0 0 0 0 0 0 3.0759 3.5244 -6.3755 O 0 0 0 0 0 0 1.2152 -0.3440 -7.1741 C 0 0 0 0 0 0 1.9304 -1.7006 -7.0873 C 0 0 0 0 0 0 2.0154 -2.0858 -5.7343 O 0 0 0 0 0 0 -3.8623 5.0490 -2.5780 C 0 0 0 0 0 0 -4.6765 5.5290 -3.5692 C 0 0 0 0 0 0 -5.7195 6.2585 -2.9331 C 0 0 0 0 0 0 -5.4698 6.1727 -1.5937 C 0 0 0 0 0 0 -4.3455 5.4413 -1.3615 O 0 0 0 0 0 0 -2.1527 4.1662 -0.0289 C 0 0 0 0 0 0 -0.9224 3.5872 0.7120 C 0 0 0 0 0 0 -0.1101 2.7536 -0.3071 C 0 0 0 0 0 0 2.2842 -0.0063 -0.2016 H 0 0 0 0 0 0 3.9682 -0.0494 0.3399 H 0 0 0 0 0 0 3.2882 1.4493 -0.3099 H 0 0 0 0 0 0 4.0378 1.1370 -6.6998 H 0 0 0 0 0 0 3.2453 0.7463 -8.2048 H 0 0 0 0 0 0 3.6261 3.1150 -8.2962 H 0 0 0 0 0 0 1.9056 2.9526 -7.9802 H 0 0 0 0 0 0 2.9024 4.4358 -6.5595 H 0 0 0 0 0 0 0.2289 -0.4121 -6.7113 H 0 0 0 0 0 0 1.0437 -0.0800 -8.2182 H 0 0 0 0 0 0 1.3724 -2.4605 -7.6357 H 0 0 0 0 0 0 2.9294 -1.6551 -7.5229 H 0 0 0 0 0 0 2.4690 -1.3825 -5.2691 H 0 0 0 0 0 0 -4.5235 5.3632 -4.6257 H 0 0 0 0 0 0 -6.5457 6.7777 -3.3968 H 0 0 0 0 0 0 -5.9647 6.5527 -0.7114 H 0 0 0 0 0 0 -2.2490 5.2409 0.1316 H 0 0 0 0 0 0 -3.0757 3.6818 0.2926 H 0 0 0 0 0 0 -1.2022 3.0087 1.5928 H 0 0 0 0 0 0 -0.3024 4.4148 1.0590 H 0 0 0 0 0 0 -0.1904 1.6844 -0.1089 H 0 0 0 0 0 0 0.9456 3.0269 -0.3133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02454209 > -89.2543 > 7.32036e-05 > 1 > ZINC02454209-2320 $$$$ ZINC02457643 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.0878 0.8347 6.1543 C 0 0 0 0 0 0 -3.0755 1.7293 5.4685 C 0 0 0 0 0 0 -2.8094 3.0142 5.9803 C 0 0 0 0 0 0 -1.8719 3.8487 5.3407 C 0 0 0 0 0 0 -1.2003 3.3977 4.1861 C 0 0 0 0 0 0 -1.4546 2.1048 3.6675 C 0 0 0 0 0 0 -2.4019 1.2818 4.3139 C 0 0 0 0 0 0 -0.8335 1.5800 2.5007 N 0 0 0 0 0 0 0.2517 2.0118 1.8319 C 0 0 0 0 0 0 0.9408 2.9740 2.1591 O 0 0 0 0 0 0 0.6583 1.2046 0.6016 C 0 0 0 0 0 0 -0.7440 0.6367 -0.4105 S 0 0 0 0 0 0 0.1355 -0.1990 -1.7561 C 0 0 0 0 0 0 -0.8073 -0.6886 -2.6814 N 0 0 0 0 0 0 -1.7893 -0.5304 -2.5246 H 0 0 0 0 0 0 -0.4753 -1.3678 -3.7928 C 0 0 0 0 0 0 -1.2870 -1.8028 -4.6038 O 0 0 0 0 0 0 0.9903 -1.5389 -3.9310 C 0 0 0 0 0 0 1.7705 -2.1925 -4.9114 C 0 0 0 0 0 0 3.0596 -2.0895 -4.5868 N 0 0 0 0 0 0 3.1220 -1.3705 -3.4231 N 0 0 0 0 0 0 1.8413 -1.0353 -3.0081 C 0 0 0 0 0 0 1.4299 -0.3447 -1.8763 N 0 0 0 0 0 0 4.3776 -1.0963 -2.8190 C 0 0 0 0 0 0 4.5773 0.0787 -2.0585 C 0 0 0 0 0 0 5.8280 0.3389 -1.4636 C 0 0 0 0 0 0 6.8899 -0.5695 -1.6273 C 0 0 0 0 0 0 6.7036 -1.7375 -2.3890 C 0 0 0 0 0 0 5.4536 -1.9989 -2.9844 C 0 0 0 0 0 0 8.0897 -0.3183 -1.0543 F 0 0 0 0 0 0 -1.5904 5.2336 5.8865 C 0 0 0 0 0 0 -5.0784 0.9904 5.7264 H 0 0 0 0 0 0 -3.8229 -0.2164 6.0376 H 0 0 0 0 0 0 -4.1377 1.0504 7.2221 H 0 0 0 0 0 0 -3.3271 3.3625 6.8630 H 0 0 0 0 0 0 -0.4991 4.0658 3.7097 H 0 0 0 0 0 0 -2.6167 0.2954 3.9297 H 0 0 0 0 0 0 -1.2592 0.7483 2.1248 H 0 0 0 0 0 0 1.2454 0.3452 0.9264 H 0 0 0 0 0 0 1.3127 1.8195 -0.0178 H 0 0 0 0 0 0 1.4647 -2.7208 -5.8029 H 0 0 0 0 0 0 3.7796 0.7947 -1.9354 H 0 0 0 0 0 0 5.9788 1.2376 -0.8841 H 0 0 0 0 0 0 7.5216 -2.4306 -2.5168 H 0 0 0 0 0 0 5.3196 -2.8974 -3.5695 H 0 0 0 0 0 0 -2.2348 5.9672 5.4017 H 0 0 0 0 0 0 -1.7690 5.2749 6.9613 H 0 0 0 0 0 0 -0.5525 5.5169 5.7080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02457643 > -22.928 > 0.000115449 > 1 > ZINC02457643-2321 $$$$ ZINC02457643 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3569 1.9300 6.9753 C 0 0 0 0 0 0 -1.2370 2.3874 5.8302 C 0 0 0 0 0 0 -2.3573 3.2030 6.0833 C 0 0 0 0 0 0 -3.1798 3.6228 5.0192 C 0 0 0 0 0 0 -2.8777 3.2308 3.6990 C 0 0 0 0 0 0 -1.7501 2.4169 3.4332 C 0 0 0 0 0 0 -0.9412 1.9938 4.5094 C 0 0 0 0 0 0 -1.3863 1.9642 2.1358 N 0 0 0 0 0 0 -1.7926 2.3788 0.9228 C 0 0 0 0 0 0 -2.5993 3.2842 0.7262 O 0 0 0 0 0 0 -1.1874 1.6596 -0.2799 C 0 0 0 0 0 0 0.2299 0.5781 0.1141 S 0 0 0 0 0 0 0.7574 0.0792 -1.5068 C 0 0 0 0 0 0 -0.0948 0.2793 -2.5037 N 0 0 0 0 0 0 -0.2976 -0.1672 -5.6021 H 0 0 0 0 0 0 0.2555 -0.0907 -3.7427 C 0 0 0 0 0 0 -0.6210 0.1157 -4.7640 O 0 0 0 0 0 0 1.5125 -0.6799 -3.9523 C 0 0 0 0 0 0 2.2947 -1.2165 -5.0225 C 0 0 0 0 0 0 3.4529 -1.6572 -4.5966 N 0 0 0 0 0 0 3.4870 -1.4234 -3.2506 N 0 0 0 0 0 0 2.3103 -0.8258 -2.7938 C 0 0 0 0 0 0 1.9662 -0.4577 -1.5337 N 0 0 0 0 0 0 4.6400 -1.8060 -2.5092 C 0 0 0 0 0 0 5.0414 -1.0865 -1.3589 C 0 0 0 0 0 0 6.1881 -1.4727 -0.6369 C 0 0 0 0 0 0 6.9484 -2.5785 -1.0581 C 0 0 0 0 0 0 6.5634 -3.2984 -2.2032 C 0 0 0 0 0 0 5.4168 -2.9140 -2.9262 C 0 0 0 0 0 0 8.0493 -2.9479 -0.3640 F 0 0 0 0 0 0 -4.3857 4.4989 5.2895 C 0 0 0 0 0 0 -0.7109 0.9744 7.3628 H 0 0 0 0 0 0 0.6761 1.8080 6.6483 H 0 0 0 0 0 0 -0.3673 2.6559 7.7888 H 0 0 0 0 0 0 -2.5879 3.5056 7.0949 H 0 0 0 0 0 0 -3.5291 3.5608 2.9042 H 0 0 0 0 0 0 -0.0817 1.3656 4.3253 H 0 0 0 0 0 0 -0.6746 1.2489 2.0972 H 0 0 0 0 0 0 -0.8689 2.4119 -1.0022 H 0 0 0 0 0 0 -1.9703 1.0698 -0.7573 H 0 0 0 0 0 0 2.0504 -1.2977 -6.0720 H 0 0 0 0 0 0 4.4792 -0.2296 -1.0182 H 0 0 0 0 0 0 6.4880 -0.9209 0.2415 H 0 0 0 0 0 0 7.1506 -4.1455 -2.5251 H 0 0 0 0 0 0 5.1350 -3.4782 -3.8033 H 0 0 0 0 0 0 -5.1950 4.2679 4.5962 H 0 0 0 0 0 0 -4.7591 4.3514 6.3032 H 0 0 0 0 0 0 -4.1203 5.5494 5.1691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02457643 > -117.189 > 0.000115132 > 1 > ZINC02457643-2322 $$$$ ZINC02457643 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.6050 1.4806 5.7022 C 0 0 0 0 0 0 -3.2398 1.9667 5.2606 C 0 0 0 0 0 0 -2.5672 2.9544 6.0063 C 0 0 0 0 0 0 -1.2977 3.4065 5.5960 C 0 0 0 0 0 0 -0.6991 2.8688 4.4382 C 0 0 0 0 0 0 -1.3615 1.8670 3.6880 C 0 0 0 0 0 0 -2.6360 1.4281 4.1064 C 0 0 0 0 0 0 -0.8356 1.2801 2.5044 N 0 0 0 0 0 0 0.4103 1.3162 1.9978 C 0 0 0 0 0 0 1.3605 1.9006 2.5112 O 0 0 0 0 0 0 0.6573 0.5655 0.6884 C 0 0 0 0 0 0 -0.7772 -0.3504 0.0316 S 0 0 0 0 0 0 -0.1902 -1.0496 -1.5480 C 0 0 0 0 0 0 -0.9628 -1.7134 -2.3717 N 0 0 0 0 0 0 1.7889 -0.3663 -1.1323 H 0 0 0 0 0 0 -0.4531 -2.2344 -3.5801 C 0 0 0 0 0 0 -1.1105 -2.8701 -4.4013 O 0 0 0 0 0 0 0.9968 -1.9759 -3.8439 C 0 0 0 0 0 0 1.8746 -2.3505 -4.8879 C 0 0 0 0 0 0 3.0981 -1.8792 -4.6209 N 0 0 0 0 0 0 3.0105 -1.2020 -3.4349 N 0 0 0 0 0 0 1.7166 -1.2832 -2.9560 C 0 0 0 0 0 0 1.1644 -0.8056 -1.7868 N 0 0 0 0 0 0 4.1469 -0.5736 -2.8719 C 0 0 0 0 0 0 4.0260 0.6688 -2.2088 C 0 0 0 0 0 0 5.1617 1.2827 -1.6435 C 0 0 0 0 0 0 6.4221 0.6637 -1.7430 C 0 0 0 0 0 0 6.5502 -0.5675 -2.4122 C 0 0 0 0 0 0 5.4165 -1.1837 -2.9785 C 0 0 0 0 0 0 7.5101 1.2552 -1.1989 F 0 0 0 0 0 0 -0.5780 4.4753 6.3926 C 0 0 0 0 0 0 -5.2111 1.1870 4.8447 H 0 0 0 0 0 0 -4.5018 0.6190 6.3622 H 0 0 0 0 0 0 -5.1422 2.2625 6.2400 H 0 0 0 0 0 0 -3.0263 3.3680 6.8931 H 0 0 0 0 0 0 0.2675 3.2458 4.1414 H 0 0 0 0 0 0 -3.1597 0.6684 3.5443 H 0 0 0 0 0 0 -1.4838 0.7162 1.9749 H 0 0 0 0 0 0 1.4801 -0.1296 0.8568 H 0 0 0 0 0 0 0.9831 1.2976 -0.0509 H 0 0 0 0 0 0 1.6862 -2.9257 -5.7829 H 0 0 0 0 0 0 3.0725 1.1718 -2.1516 H 0 0 0 0 0 0 5.0754 2.2345 -1.1399 H 0 0 0 0 0 0 7.5202 -1.0356 -2.4924 H 0 0 0 0 0 0 5.5202 -2.1274 -3.4954 H 0 0 0 0 0 0 -0.8106 5.4626 5.9930 H 0 0 0 0 0 0 -0.8754 4.4491 7.4412 H 0 0 0 0 0 0 0.5021 4.3317 6.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02457643 > -13.7549 > 0.000147597 > 1 > ZINC02457643-2323 $$$$ ZINC02458063 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.3453 1.0040 -0.1587 C 0 0 0 0 0 0 1.5520 1.7084 -0.3365 C 0 0 0 0 0 0 1.5465 3.1168 -0.3612 C 0 0 0 0 0 0 0.3379 3.8224 -0.2075 C 0 0 0 0 0 0 -0.8731 3.1198 -0.0265 C 0 0 0 0 0 0 -0.8650 1.7083 -0.0046 C 0 0 0 0 0 0 -2.1805 3.8722 0.1360 C 0 0 0 0 0 0 -3.0615 3.9203 -1.4504 S 0 0 0 0 0 0 -4.5741 4.7886 -0.9608 C 0 0 0 0 0 0 -5.4092 4.9695 -2.0592 N 0 0 0 0 0 0 -5.1124 4.6411 -2.9635 H 0 0 0 0 0 0 -6.6070 5.5809 -2.0011 C 0 0 0 0 0 0 -7.2725 5.7237 -3.0255 O 0 0 0 0 0 0 -7.0060 6.0412 -0.6620 C 0 0 0 0 0 0 -6.1468 5.8655 0.3796 C 0 0 0 0 0 0 -4.9211 5.2183 0.2097 N 0 0 0 0 0 0 -6.4226 6.3279 1.6693 N 0 0 0 0 0 0 -7.4199 7.0823 1.9088 C 0 0 0 0 0 0 -7.6435 7.7025 3.2759 C 0 0 0 0 0 0 -7.5856 9.2417 3.1738 C 0 0 0 0 0 0 -8.5149 9.8182 2.0817 C 0 0 0 0 0 0 -8.3731 9.0502 0.7630 C 0 0 0 0 0 0 -8.2445 9.6488 -0.3036 O 0 0 0 0 0 0 -8.4551 7.5157 0.8689 C 0 0 1 0 0 0 -9.4413 7.3227 1.2913 H 0 0 0 0 0 0 -8.3519 6.7379 -0.4798 C 0 0 2 0 0 0 -8.4289 7.4386 -1.3119 H 0 0 0 0 0 0 -9.5251 5.7713 -0.6173 C 0 0 0 0 0 0 -9.6292 4.6503 0.2361 C 0 0 0 0 0 0 -10.7178 3.7657 0.1138 C 0 0 0 0 0 0 -11.7051 3.9944 -0.8632 C 0 0 0 0 0 0 -11.6023 5.1046 -1.7214 C 0 0 0 0 0 0 -10.5157 5.9931 -1.5981 C 0 0 0 0 0 0 -12.5584 5.3121 -2.6702 O 0 0 0 0 0 0 0.3463 5.1761 -0.2356 F 0 0 0 0 0 0 0.3480 -0.0768 -0.1420 H 0 0 0 0 0 0 2.4811 1.1700 -0.4556 H 0 0 0 0 0 0 2.4685 3.6618 -0.4991 H 0 0 0 0 0 0 -1.7884 1.1628 0.1275 H 0 0 0 0 0 0 -2.8008 3.3797 0.8856 H 0 0 0 0 0 0 -2.0029 4.8896 0.4873 H 0 0 0 0 0 0 -8.6115 7.3779 3.6593 H 0 0 0 0 0 0 -6.8894 7.3394 3.9762 H 0 0 0 0 0 0 -7.8331 9.6842 4.1389 H 0 0 0 0 0 0 -6.5591 9.5452 2.9590 H 0 0 0 0 0 0 -9.5555 9.7538 2.3996 H 0 0 0 0 0 0 -8.2981 10.8733 1.9121 H 0 0 0 0 0 0 -8.8736 4.4627 0.9864 H 0 0 0 0 0 0 -10.7956 2.9086 0.7666 H 0 0 0 0 0 0 -12.5391 3.3146 -0.9601 H 0 0 0 0 0 0 -10.4326 6.8437 -2.2590 H 0 0 0 0 0 0 -12.3519 6.0230 -3.2570 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02458063 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > -2.04549 > 0.000104582 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458063-2324 $$$$ ZINC02458063 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.4258 1.3156 0.2007 C 0 0 0 0 0 0 1.6296 1.9900 -0.0804 C 0 0 0 0 0 0 1.6172 3.3780 -0.3200 C 0 0 0 0 0 0 0.4051 4.0936 -0.2805 C 0 0 0 0 0 0 -0.8052 3.4208 -0.0013 C 0 0 0 0 0 0 -0.7877 2.0299 0.2414 C 0 0 0 0 0 0 -2.1204 4.1813 0.0490 C 0 0 0 0 0 0 -3.2552 3.5679 -1.2331 S 0 0 0 0 0 0 -4.6684 4.6294 -1.0079 C 0 0 0 0 0 0 -5.6020 4.5370 -1.9397 N 0 0 0 0 0 0 -8.4790 5.5361 -2.4295 H 0 0 0 0 0 0 -6.6796 5.3122 -1.7921 C 0 0 0 0 0 0 -7.6437 5.2310 -2.7500 O 0 0 0 0 0 0 -6.8226 6.1760 -0.6868 C 0 0 0 0 0 0 -5.7561 6.1916 0.2307 C 0 0 0 0 0 0 -4.6872 5.4041 0.0681 N 0 0 0 0 0 0 -5.7294 7.0172 1.3565 N 0 0 0 0 0 0 -6.6903 7.8021 1.6317 C 0 0 0 0 0 0 -6.6277 8.6637 2.8871 C 0 0 0 0 0 0 -6.9275 10.1421 2.5852 C 0 0 0 0 0 0 -8.2717 10.3303 1.8637 C 0 0 0 0 0 0 -8.3528 9.4347 0.6283 C 0 0 0 0 0 0 -8.7444 9.8938 -0.4429 O 0 0 0 0 0 0 -7.9837 7.9452 0.8159 C 0 0 1 0 0 0 -8.7619 7.5446 1.4659 H 0 0 0 0 0 0 -8.0180 7.1094 -0.5005 C 0 0 2 0 0 0 -7.9475 7.7746 -1.3630 H 0 0 0 0 0 0 -9.3409 6.3595 -0.6052 C 0 0 0 0 0 0 -9.5391 5.1500 0.0964 C 0 0 0 0 0 0 -10.7600 4.4582 -0.0188 C 0 0 0 0 0 0 -11.7896 4.9724 -0.8302 C 0 0 0 0 0 0 -11.5977 6.1828 -1.5248 C 0 0 0 0 0 0 -10.3773 6.8744 -1.4111 C 0 0 0 0 0 0 -12.5843 6.6931 -2.3130 O 0 0 0 0 0 0 0.4149 5.4289 -0.5068 F 0 0 0 0 0 0 0.4315 0.2502 0.3820 H 0 0 0 0 0 0 2.5613 1.4443 -0.1140 H 0 0 0 0 0 0 2.5372 3.9004 -0.5359 H 0 0 0 0 0 0 -1.7105 1.5083 0.4514 H 0 0 0 0 0 0 -2.5742 4.0525 1.0319 H 0 0 0 0 0 0 -1.9623 5.2503 -0.0957 H 0 0 0 0 0 0 -7.3416 8.2740 3.6138 H 0 0 0 0 0 0 -5.6414 8.5741 3.3465 H 0 0 0 0 0 0 -6.9268 10.7144 3.5134 H 0 0 0 0 0 0 -6.1258 10.5599 1.9729 H 0 0 0 0 0 0 -9.1007 10.0816 2.5264 H 0 0 0 0 0 0 -8.4024 11.3707 1.5640 H 0 0 0 0 0 0 -8.7532 4.7435 0.7183 H 0 0 0 0 0 0 -10.9064 3.5292 0.5135 H 0 0 0 0 0 0 -12.7205 4.4304 -0.9109 H 0 0 0 0 0 0 -10.2443 7.8067 -1.9441 H 0 0 0 0 0 0 -13.3642 6.1611 -2.3492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02458063 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > -103.687 > 5.72985e-05 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458063-2325 $$$$ ZINC02458063 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.4749 1.2089 -0.1163 C 0 0 0 0 0 0 1.6614 1.9411 0.0821 C 0 0 0 0 0 0 1.6026 3.3351 0.2751 C 0 0 0 0 0 0 0.3609 3.9987 0.2692 C 0 0 0 0 0 0 -0.8314 3.2689 0.0685 C 0 0 0 0 0 0 -0.7684 1.8711 -0.1219 C 0 0 0 0 0 0 -2.1754 3.9753 0.0620 C 0 0 0 0 0 0 -2.9383 3.8522 -1.5845 S 0 0 0 0 0 0 -4.5758 4.6425 -1.4012 C 0 0 0 0 0 0 -5.5121 4.5705 -2.2993 N 0 0 0 0 0 0 -3.9921 5.4873 0.4667 H 0 0 0 0 0 0 -6.7507 5.2014 -2.0972 C 0 0 0 0 0 0 -7.6129 5.1808 -2.9740 O 0 0 0 0 0 0 -6.9643 5.8937 -0.8080 C 0 0 0 0 0 0 -5.9263 5.9449 0.0533 C 0 0 0 0 0 0 -4.7225 5.3374 -0.2080 N 0 0 0 0 0 0 -5.9346 6.6125 1.2746 N 0 0 0 0 0 0 -6.9780 7.2198 1.6823 C 0 0 0 0 0 0 -6.9768 7.9285 3.0294 C 0 0 0 0 0 0 -7.5197 9.3641 2.9243 C 0 0 0 0 0 0 -8.9150 9.4157 2.2810 C 0 0 0 0 0 0 -8.9204 8.6802 0.9418 C 0 0 0 0 0 0 -9.4329 9.2024 -0.0474 O 0 0 0 0 0 0 -8.3151 7.2600 0.9210 C 0 0 1 0 0 0 -8.9924 6.6602 1.5288 H 0 0 0 0 0 0 -8.2838 6.6051 -0.4988 C 0 0 2 0 0 0 -8.3264 7.3803 -1.2653 H 0 0 0 0 0 0 -9.5203 5.7254 -0.6749 C 0 0 0 0 0 0 -9.5546 4.4148 -0.1480 C 0 0 0 0 0 0 -10.7084 3.6217 -0.2984 C 0 0 0 0 0 0 -11.8350 4.1358 -0.9683 C 0 0 0 0 0 0 -11.8084 5.4425 -1.4893 C 0 0 0 0 0 0 -10.6539 6.2362 -1.3425 C 0 0 0 0 0 0 -12.9056 5.9342 -2.1309 O 0 0 0 0 0 0 0.3198 5.3383 0.4639 F 0 0 0 0 0 0 0.5183 0.1395 -0.2678 H 0 0 0 0 0 0 2.6160 1.4351 0.0847 H 0 0 0 0 0 0 2.5097 3.9009 0.4277 H 0 0 0 0 0 0 -1.6749 1.3044 -0.2813 H 0 0 0 0 0 0 -2.8252 3.5090 0.8032 H 0 0 0 0 0 0 -2.0571 5.0242 0.3336 H 0 0 0 0 0 0 -7.5796 7.3473 3.7283 H 0 0 0 0 0 0 -5.9639 7.9453 3.4352 H 0 0 0 0 0 0 -7.5566 9.8166 3.9156 H 0 0 0 0 0 0 -6.8284 9.9738 2.3393 H 0 0 0 0 0 0 -9.6553 8.9520 2.9330 H 0 0 0 0 0 0 -9.2267 10.4491 2.1258 H 0 0 0 0 0 0 -8.6959 4.0095 0.3680 H 0 0 0 0 0 0 -10.7309 2.6171 0.0975 H 0 0 0 0 0 0 -12.7202 3.5277 -1.0846 H 0 0 0 0 0 0 -10.6315 7.2427 -1.7358 H 0 0 0 0 0 0 -12.7706 6.7982 -2.4882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02458063 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 19.3129 > 9.35292e-05 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458063-2326 $$$$ ZINC02458661 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.0572 -2.6005 -8.5304 C 0 0 0 0 0 0 -4.3119 -2.7674 -9.7134 C 0 0 0 0 0 0 -2.9102 -2.6317 -9.6850 C 0 0 0 0 0 0 -2.2515 -2.3291 -8.4778 C 0 0 0 0 0 0 -2.9953 -2.1591 -7.2891 C 0 0 0 0 0 0 -4.4001 -2.2984 -7.3216 C 0 0 0 0 0 0 -2.2975 -1.8366 -5.9785 C 0 0 0 0 0 0 -2.8188 -0.2078 -5.3697 S 0 0 0 0 0 0 -1.9539 0.0138 -3.8549 C 0 0 0 0 0 0 -1.1589 -0.9669 -3.3511 N 0 0 0 0 0 0 -0.7377 -0.3532 -2.2493 C 0 0 0 0 0 0 -1.2766 0.8773 -2.1148 N 0 0 0 0 0 0 -2.0646 1.1478 -3.1830 N 0 0 0 0 0 0 -1.0136 1.8559 -1.0714 C 0 0 2 0 0 0 -0.4638 2.6525 -1.5749 H 0 0 0 0 0 0 -0.1596 1.2348 0.0749 C 0 0 1 0 0 0 -0.8261 1.0615 0.9196 H 0 0 0 0 0 0 0.4277 -0.1486 -0.2655 C 0 0 0 0 0 0 0.1322 -0.8181 -1.3111 N 0 0 0 0 0 0 1.3792 -0.7271 0.7735 C 0 0 0 0 0 0 2.4801 0.2723 1.1679 C 0 0 0 0 0 0 1.9062 1.6189 1.6368 C 0 0 0 0 0 0 0.9377 2.1828 0.5985 C 0 0 0 0 0 0 1.0211 3.3591 0.2498 O 0 0 0 0 0 0 -2.3043 2.4508 -0.5085 C 0 0 0 0 0 0 -3.4004 1.6252 -0.1674 C 0 0 0 0 0 0 -4.5694 2.1891 0.3787 C 0 0 0 0 0 0 -4.6476 3.5779 0.5946 C 0 0 0 0 0 0 -3.5586 4.4043 0.2624 C 0 0 0 0 0 0 -2.3895 3.8424 -0.2873 C 0 0 0 0 0 0 -3.6419 5.7468 0.4811 O 0 0 0 0 0 0 -0.9025 -2.2085 -8.4694 F 0 0 0 0 0 0 -6.1332 -2.7009 -8.5495 H 0 0 0 0 0 0 -4.8137 -2.9975 -10.6420 H 0 0 0 0 0 0 -2.3335 -2.7587 -10.5891 H 0 0 0 0 0 0 -4.9755 -2.1649 -6.4167 H 0 0 0 0 0 0 -1.2133 -1.8428 -6.0941 H 0 0 0 0 0 0 -2.5444 -2.5964 -5.2367 H 0 0 0 0 0 0 0.8009 -1.0176 1.6516 H 0 0 0 0 0 0 1.8323 -1.6422 0.3875 H 0 0 0 0 0 0 3.0997 -0.1561 1.9564 H 0 0 0 0 0 0 3.1456 0.4375 0.3183 H 0 0 0 0 0 0 1.3737 1.5014 2.5808 H 0 0 0 0 0 0 2.7087 2.3371 1.8092 H 0 0 0 0 0 0 -3.3557 0.5581 -0.3326 H 0 0 0 0 0 0 -5.4096 1.5583 0.6295 H 0 0 0 0 0 0 -5.5446 4.0112 1.0129 H 0 0 0 0 0 0 -1.5484 4.4740 -0.5357 H 0 0 0 0 0 0 -2.8858 6.2255 0.1786 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02458661 > 14_R_12_25_16_15 > 16_S_23_18_14_17 > 5.47152 > 5.71503e-05 > 1 > 14_R_12_25_16_15 > 16_S_23_18_14_17 > 14_R_12_25_16_15 > 16_S_23_18_14_17 > ZINC02458661-2327 $$$$ ZINC02459992 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0554 -2.7767 -0.9745 C 0 0 0 0 0 0 2.0515 -1.2942 -0.5701 C 0 0 0 0 0 0 1.6959 -0.3135 -1.7136 C 0 0 1 0 0 0 2.4039 -0.4898 -2.5252 H 0 0 0 0 0 0 0.2814 -0.6040 -2.2668 C 0 0 0 0 0 0 1.8369 1.1734 -1.2707 C 0 0 1 0 0 0 1.1646 1.3214 -0.4220 H 0 0 0 0 0 0 3.2526 1.5961 -0.8183 C 0 0 0 0 0 0 4.1902 1.3560 -1.8503 O 0 0 0 0 0 0 1.4122 2.0678 -2.3431 N 0 0 0 0 0 0 0.8551 3.2758 -2.1759 C 0 0 0 0 0 0 0.6752 3.7620 -1.0621 O 0 0 0 0 0 0 0.5003 3.9124 -3.4409 C 0 0 0 0 0 0 1.2724 4.0047 -4.5277 C 0 0 0 0 0 0 0.6301 4.6479 -5.5699 N 0 0 0 0 0 0 -0.6650 5.0424 -5.0495 O 0 0 0 0 0 0 -0.8382 4.5102 -3.7338 C 0 0 2 0 0 0 -1.5630 3.6997 -3.8089 H 0 0 0 0 0 0 -1.3134 5.5667 -2.7410 C 0 0 0 0 0 0 -0.8309 6.8891 -2.8597 C 0 0 0 0 0 0 -1.2293 7.8809 -1.9428 C 0 0 0 0 0 0 -2.1099 7.5559 -0.8958 C 0 0 0 0 0 0 -2.5914 6.2409 -0.7660 C 0 0 0 0 0 0 -2.1975 5.2441 -1.6803 C 0 0 0 0 0 0 -2.8154 3.6421 -1.4706 Cl 0 0 0 0 0 0 -2.4934 8.5090 -0.0144 F 0 0 0 0 0 0 2.6998 3.6668 -4.6581 C 0 0 0 0 0 0 3.6407 4.1377 -3.7167 C 0 0 0 0 0 0 4.9992 3.7903 -3.8457 C 0 0 0 0 0 0 5.4186 2.9720 -4.9124 C 0 0 0 0 0 0 4.4819 2.5088 -5.8568 C 0 0 0 0 0 0 3.1232 2.8591 -5.7331 C 0 0 0 0 0 0 1.0548 -3.1413 -1.2047 H 0 0 0 0 0 0 2.6893 -2.9475 -1.8453 H 0 0 0 0 0 0 2.4405 -3.3940 -0.1624 H 0 0 0 0 0 0 3.0503 -1.0707 -0.1969 H 0 0 0 0 0 0 1.3739 -1.1483 0.2722 H 0 0 0 0 0 0 0.0249 0.0367 -3.1098 H 0 0 0 0 0 0 0.1906 -1.6260 -2.6320 H 0 0 0 0 0 0 -0.4791 -0.4568 -1.4991 H 0 0 0 0 0 0 3.5579 1.0565 0.0778 H 0 0 0 0 0 0 3.2756 2.6532 -0.5478 H 0 0 0 0 0 0 3.9984 1.9401 -2.5718 H 0 0 0 0 0 0 1.5352 1.7348 -3.2866 H 0 0 0 0 0 0 1.0949 5.4665 -5.9422 H 0 0 0 0 0 0 -0.1506 7.1436 -3.6589 H 0 0 0 0 0 0 -0.8601 8.8915 -2.0375 H 0 0 0 0 0 0 -3.2636 5.9960 0.0423 H 0 0 0 0 0 0 3.3270 4.7670 -2.8950 H 0 0 0 0 0 0 5.7204 4.1470 -3.1235 H 0 0 0 0 0 0 6.4609 2.7012 -5.0072 H 0 0 0 0 0 0 4.8065 1.8839 -6.6767 H 0 0 0 0 0 0 2.4073 2.4997 -6.4592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02459992 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 17_S_16_19_13_18 > 25.5555 > 4.82959e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 17_S_16_19_13_18 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 17_S_16_19_13_18 > ZINC02459992-2328 $$$$ ZINC02460282 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6291 0.7043 4.4432 C 0 0 0 0 0 0 -2.9748 0.3166 3.1132 C 0 0 0 0 0 0 -2.1433 -0.6468 2.6060 C 0 0 0 0 0 0 -0.9160 -1.1085 3.7565 S 0 0 0 0 0 0 -1.5389 0.0270 4.9279 C 0 0 0 0 0 0 -2.2465 -1.3808 0.9852 S 0 0 0 0 0 0 -3.6647 -1.3911 0.5996 O 0 0 0 0 0 0 -1.4275 -2.6010 0.9670 O 0 0 0 0 0 0 -1.5058 -0.2742 -0.1074 N 0 0 0 0 0 0 -0.3126 0.3406 -0.0280 C 0 0 0 0 0 0 -0.1290 1.5628 -0.7079 C 0 0 0 0 0 0 1.1054 2.2392 -0.6421 C 0 0 0 0 0 0 2.1764 1.7022 0.1090 C 0 0 0 0 0 0 1.9992 0.4647 0.7631 C 0 0 0 0 0 0 0.7653 -0.2108 0.6978 C 0 0 0 0 0 0 3.5046 2.3999 0.1811 C 0 0 0 0 0 0 4.5519 1.7658 0.2848 O 0 0 0 0 0 0 3.4477 3.7382 0.1956 N 0 0 0 0 0 0 4.5959 4.6341 0.2875 C 0 0 0 0 0 0 4.8831 4.9581 1.7701 C 0 0 0 0 0 0 6.2542 5.6187 1.9897 C 0 0 0 0 0 0 6.2812 7.1522 1.8645 C 0 0 0 0 0 0 5.4499 7.7620 0.7223 C 0 0 0 0 0 0 5.4203 6.9431 -0.5785 C 0 0 0 0 0 0 4.3150 5.8729 -0.5844 C 0 0 0 0 0 0 -3.1862 1.4528 4.9890 H 0 0 0 0 0 0 -3.8086 0.7410 2.5733 H 0 0 0 0 0 0 -1.0653 0.1164 5.8958 H 0 0 0 0 0 0 -2.1569 0.0828 -0.7851 H 0 0 0 0 0 0 -0.9326 1.9946 -1.2866 H 0 0 0 0 0 0 1.2246 3.1653 -1.1851 H 0 0 0 0 0 0 2.8185 0.0272 1.3169 H 0 0 0 0 0 0 0.6689 -1.1618 1.2009 H 0 0 0 0 0 0 2.5306 4.1518 0.1694 H 0 0 0 0 0 0 5.4663 4.1228 -0.1311 H 0 0 0 0 0 0 4.0869 5.5612 2.2079 H 0 0 0 0 0 0 4.8866 4.0199 2.3279 H 0 0 0 0 0 0 6.9821 5.1800 1.3057 H 0 0 0 0 0 0 6.6139 5.3596 2.9864 H 0 0 0 0 0 0 7.3213 7.4620 1.7527 H 0 0 0 0 0 0 5.9479 7.5956 2.8039 H 0 0 0 0 0 0 5.8507 8.7541 0.5093 H 0 0 0 0 0 0 4.4295 7.9367 1.0660 H 0 0 0 0 0 0 6.3964 6.5056 -0.7927 H 0 0 0 0 0 0 5.2180 7.6297 -1.4016 H 0 0 0 0 0 0 4.1768 5.5392 -1.6142 H 0 0 0 0 0 0 3.3687 6.3317 -0.2945 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02460282 > -3.2428 > 9.84298e-05 > 1 > ZINC02460282-2329 $$$$ ZINC02460783 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.6519 1.5725 0.3802 C 0 0 0 0 0 0 1.0018 0.3230 0.6015 C 0 0 0 0 0 0 -0.1273 0.1588 -0.1617 C 0 0 0 0 0 0 -0.4092 1.5511 -1.1757 S 0 0 0 0 0 0 1.0089 2.3458 -0.5500 C 0 0 0 0 0 0 -1.0537 -1.0129 -0.1859 C 0 0 0 0 0 0 -1.4597 -1.3896 1.1575 N 0 0 0 0 0 0 -2.0359 -2.5531 1.4731 C 0 0 0 0 0 0 -2.3034 -3.4176 0.6412 O 0 0 0 0 0 0 -2.4129 -2.7130 2.9175 C 0 0 0 0 0 0 -1.6139 -2.1622 3.9469 C 0 0 0 0 0 0 -1.9746 -2.3340 5.2976 C 0 0 0 0 0 0 -3.1319 -3.0642 5.6363 C 0 0 0 0 0 0 -3.9220 -3.6287 4.6143 C 0 0 0 0 0 0 -3.5608 -3.4578 3.2639 C 0 0 0 0 0 0 -3.5103 -3.2685 7.0964 C 0 0 0 0 0 0 -3.0118 -4.5458 7.6454 N 0 0 0 0 0 0 -3.8299 -5.6400 7.5609 C 0 0 0 0 0 0 -4.9899 -5.6217 7.1403 O 0 0 0 0 0 0 -3.2232 -6.8908 8.0308 C 0 0 0 0 0 0 -1.9584 -6.9719 8.4929 C 0 0 0 0 0 0 -1.5431 -8.2701 8.8987 C 0 0 0 0 0 0 -2.5616 -9.1793 8.7207 C 0 0 0 0 0 0 -4.0155 -8.4381 8.0578 S 0 0 0 0 0 0 -1.2132 -5.7797 8.5163 N 0 0 0 0 0 0 -0.2605 -5.7990 8.8471 H 0 0 0 0 0 0 -1.7108 -4.5897 8.1012 C 0 0 0 0 0 0 -0.9827 -3.5999 8.1622 O 0 0 0 0 0 0 2.5554 1.8539 0.9025 H 0 0 0 0 0 0 1.3819 -0.4071 1.3017 H 0 0 0 0 0 0 1.2786 3.3289 -0.9097 H 0 0 0 0 0 0 -1.9442 -0.7849 -0.7738 H 0 0 0 0 0 0 -0.5622 -1.8548 -0.6774 H 0 0 0 0 0 0 -1.3421 -0.7097 1.8904 H 0 0 0 0 0 0 -0.7116 -1.6166 3.7131 H 0 0 0 0 0 0 -1.3519 -1.9138 6.0753 H 0 0 0 0 0 0 -4.8063 -4.2001 4.8610 H 0 0 0 0 0 0 -4.1686 -3.9007 2.4868 H 0 0 0 0 0 0 -3.1374 -2.4266 7.6828 H 0 0 0 0 0 0 -4.5949 -3.1869 7.1902 H 0 0 0 0 0 0 -0.5598 -8.4924 9.2890 H 0 0 0 0 0 0 -2.5543 -10.2394 8.9331 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02460783 > -21.2013 > 6.75905e-05 > 1 > ZINC02460783-2330 $$$$ ZINC02460981 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2072 -0.7504 7.9382 C 0 0 0 0 0 0 -0.5341 -1.0757 6.6338 C 0 0 0 0 0 0 -0.4949 0.0737 5.6142 C 0 0 1 0 0 0 0.5444 0.3471 5.4212 H 0 0 0 0 0 0 -1.1673 -0.2950 4.2825 C 0 0 0 0 0 0 -1.2786 0.9003 3.4682 N 0 0 0 0 0 0 -1.7256 0.9374 2.2089 C 0 0 0 0 0 0 -2.0394 -0.0839 1.6011 O 0 0 0 0 0 0 -1.8117 2.2953 1.6836 C 0 0 0 0 0 0 -2.3861 3.3464 2.2773 C 0 0 0 0 0 0 -2.3311 4.4808 1.4876 N 0 0 0 0 0 0 -1.6876 4.0707 0.2534 O 0 0 0 0 0 0 -1.2824 2.7008 0.3485 C 0 0 1 0 0 0 -1.7955 2.1337 -0.4294 H 0 0 0 0 0 0 0.2304 2.5439 0.2205 C 0 0 0 0 0 0 1.0765 3.5539 0.7283 C 0 0 0 0 0 0 2.4746 3.4197 0.6544 C 0 0 0 0 0 0 3.0352 2.2687 0.0736 C 0 0 0 0 0 0 2.1992 1.2537 -0.4291 C 0 0 0 0 0 0 0.7889 1.3779 -0.3565 C 0 0 0 0 0 0 -0.0794 0.4184 -0.8299 O 0 0 0 0 0 0 0.4260 -0.8816 -1.0910 C 0 0 0 0 0 0 -0.7604 -1.8056 -1.3691 C 0 0 0 0 0 0 -3.1621 3.3777 3.5305 C 0 0 0 0 0 0 -2.8641 4.3587 4.4988 C 0 0 0 0 0 0 -3.5759 4.3888 5.7142 C 0 0 0 0 0 0 -4.5902 3.4437 5.9613 C 0 0 0 0 0 0 -4.8974 2.4704 4.9912 C 0 0 0 0 0 0 -4.1863 2.4367 3.7758 C 0 0 0 0 0 0 -5.4547 3.4748 7.4526 Cl 0 0 0 0 0 0 -1.1502 1.2096 6.1519 O 0 0 0 0 0 0 -0.2430 0.1010 8.4500 H 0 0 0 0 0 0 0.1832 -1.5980 8.6232 H 0 0 0 0 0 0 1.2525 -0.5063 7.7468 H 0 0 0 0 0 0 -1.5665 -1.3460 6.8591 H 0 0 0 0 0 0 -0.0807 -1.9622 6.1879 H 0 0 0 0 0 0 -2.1649 -0.7063 4.4453 H 0 0 0 0 0 0 -0.5874 -1.0556 3.7559 H 0 0 0 0 0 0 -1.0626 1.7693 3.9394 H 0 0 0 0 0 0 -3.2191 4.9087 1.2595 H 0 0 0 0 0 0 0.6461 4.4379 1.1765 H 0 0 0 0 0 0 3.1139 4.2001 1.0412 H 0 0 0 0 0 0 4.1085 2.1640 0.0111 H 0 0 0 0 0 0 2.6649 0.3878 -0.8734 H 0 0 0 0 0 0 1.0899 -0.8641 -1.9562 H 0 0 0 0 0 0 0.9874 -1.2546 -0.2327 H 0 0 0 0 0 0 -1.3334 -1.4566 -2.2281 H 0 0 0 0 0 0 -0.4266 -2.8222 -1.5753 H 0 0 0 0 0 0 -1.4329 -1.8393 -0.5112 H 0 0 0 0 0 0 -2.0792 5.0796 4.3181 H 0 0 0 0 0 0 -3.3407 5.1331 6.4608 H 0 0 0 0 0 0 -5.6797 1.7501 5.1809 H 0 0 0 0 0 0 -4.4288 1.6862 3.0366 H 0 0 0 0 0 0 -2.0496 0.9840 6.3384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02460981 > 3_S_31_5_2_4 > 13_S_12_9_15_14 > 16.963 > 7.81232e-05 > 1 > 3_S_31_5_2_4 > 13_S_12_9_15_14 > 3_S_31_5_2_4 > 13_S_12_9_15_14 > ZINC02460981-2331 $$$$ ZINC02461165 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.5235 2.8064 0.0038 C 0 0 0 0 0 0 4.3295 1.8415 -0.0107 C 0 0 0 0 0 0 3.1809 2.3156 -0.9151 C 0 0 2 0 0 0 2.8748 3.3186 -0.6106 H 0 0 0 0 0 0 1.9600 1.3844 -0.8571 C 0 0 0 0 0 0 1.0185 1.7853 -1.8852 N 0 0 0 0 0 0 -0.2049 1.2744 -2.0531 C 0 0 0 0 0 0 -0.6654 0.4201 -1.2986 O 0 0 0 0 0 0 -0.8939 1.8257 -3.2129 C 0 0 0 0 0 0 -0.4083 1.9281 -4.4542 C 0 0 0 0 0 0 -1.3460 2.4356 -5.3348 N 0 0 0 0 0 0 -2.5589 2.6125 -4.5582 O 0 0 0 0 0 0 -2.3044 2.3146 -3.1811 C 0 0 2 0 0 0 -2.9735 1.5010 -2.9057 H 0 0 0 0 0 0 -2.5087 3.5424 -2.2883 C 0 0 0 0 0 0 -2.2342 4.8132 -2.8434 C 0 0 0 0 0 0 -2.3845 5.9857 -2.0837 C 0 0 0 0 0 0 -2.8082 5.9027 -0.7476 C 0 0 0 0 0 0 -3.0766 4.6473 -0.1681 C 0 0 0 0 0 0 -2.9265 3.4544 -0.9289 C 0 0 0 0 0 0 -3.1980 2.2164 -0.2947 C 0 0 0 0 0 0 -3.6087 2.1667 1.0509 C 0 0 0 0 0 0 -3.7590 3.3535 1.7885 C 0 0 0 0 0 0 -3.4924 4.5918 1.1786 C 0 0 0 0 0 0 0.8765 1.4305 -4.9786 C 0 0 0 0 0 0 1.6873 2.2956 -5.7422 C 0 0 0 0 0 0 2.9306 1.8484 -6.2309 C 0 0 0 0 0 0 3.3627 0.5351 -5.9634 C 0 0 0 0 0 0 2.5497 -0.3342 -5.2110 C 0 0 0 0 0 0 1.3068 0.1106 -4.7195 C 0 0 0 0 0 0 4.8882 -0.0092 -6.5539 Cl 0 0 0 0 0 0 3.6302 2.3866 -2.2576 O 0 0 0 0 0 0 5.9649 2.9085 -0.9882 H 0 0 0 0 0 0 5.2224 3.8004 0.3357 H 0 0 0 0 0 0 6.3037 2.4526 0.6779 H 0 0 0 0 0 0 3.9573 1.7336 1.0092 H 0 0 0 0 0 0 4.6660 0.8497 -0.3153 H 0 0 0 0 0 0 1.4864 1.4324 0.1256 H 0 0 0 0 0 0 2.2479 0.3453 -1.0256 H 0 0 0 0 0 0 1.3654 2.4652 -2.5497 H 0 0 0 0 0 0 -1.5595 1.8599 -6.1392 H 0 0 0 0 0 0 -1.9064 4.8919 -3.8702 H 0 0 0 0 0 0 -2.1756 6.9481 -2.5275 H 0 0 0 0 0 0 -2.9230 6.8076 -0.1692 H 0 0 0 0 0 0 -3.0886 1.2758 -0.8096 H 0 0 0 0 0 0 -3.8054 1.2120 1.5167 H 0 0 0 0 0 0 -4.0748 3.3142 2.8208 H 0 0 0 0 0 0 -3.6066 5.5004 1.7514 H 0 0 0 0 0 0 1.3648 3.3079 -5.9413 H 0 0 0 0 0 0 3.5570 2.5140 -6.8066 H 0 0 0 0 0 0 2.8812 -1.3428 -5.0119 H 0 0 0 0 0 0 0.6895 -0.5640 -4.1431 H 0 0 0 0 0 0 3.9277 1.5298 -2.5258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 32 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02461165 > 3_R_32_5_2_4 > 13_R_12_9_15_14 > 21.8522 > 4.29539e-05 > 1 > 3_R_32_5_2_4 > 13_R_12_9_15_14 > 3_R_32_5_2_4 > 13_R_12_9_15_14 > ZINC02461165-2332 $$$$ ZINC02462642 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.2976 4.2608 -0.5234 C 0 0 0 0 0 0 -7.0819 4.0182 0.3840 C 0 0 0 0 0 0 -6.0179 5.1487 0.3726 C 0 0 1 0 0 0 -5.6779 5.2576 -0.6586 H 0 0 0 0 0 0 -6.6455 6.4926 0.7982 C 0 0 0 0 0 0 -4.7723 4.8042 1.2467 C 0 0 2 0 0 0 -5.0773 4.8370 2.2949 H 0 0 0 0 0 0 -3.5810 5.7693 1.0715 C 0 0 0 0 0 0 -3.0439 5.6465 -0.2370 O 0 0 0 0 0 0 -4.2566 3.4804 0.9305 N 0 0 0 0 0 0 -4.3406 2.3800 1.6893 C 0 0 0 0 0 0 -4.8873 2.3783 2.7910 O 0 0 0 0 0 0 -3.7662 1.2026 1.0480 C 0 0 0 0 0 0 -2.6037 1.1200 0.3942 C 0 0 0 0 0 0 -2.3703 -0.1568 -0.0860 N 0 0 0 0 0 0 -3.5660 -0.9188 0.2234 O 0 0 0 0 0 0 -4.4676 -0.1121 0.9856 C 0 0 2 0 0 0 -4.5377 -0.5191 1.9957 H 0 0 0 0 0 0 -5.8575 -0.0400 0.3647 C 0 0 0 0 0 0 -6.0298 -0.1825 -1.0291 C 0 0 0 0 0 0 -7.3122 -0.0716 -1.6016 C 0 0 0 0 0 0 -8.4289 0.1870 -0.7838 C 0 0 0 0 0 0 -8.2628 0.3342 0.6066 C 0 0 0 0 0 0 -6.9809 0.2213 1.1786 C 0 0 0 0 0 0 -1.5668 2.1557 0.2481 C 0 0 0 0 0 0 -1.1065 2.5061 -1.0382 C 0 0 0 0 0 0 -0.1411 3.5215 -1.1864 C 0 0 0 0 0 0 0.3684 4.1823 -0.0519 C 0 0 0 0 0 0 -0.0787 3.8224 1.2338 C 0 0 0 0 0 0 -1.0450 2.8091 1.3854 C 0 0 0 0 0 0 1.5323 5.4404 -0.2375 Cl 0 0 0 0 0 0 -8.9254 5.0729 -0.1583 H 0 0 0 0 0 0 -7.9899 4.4962 -1.5424 H 0 0 0 0 0 0 -8.9222 3.3680 -0.5669 H 0 0 0 0 0 0 -6.6323 3.0841 0.0474 H 0 0 0 0 0 0 -7.4176 3.8330 1.4054 H 0 0 0 0 0 0 -5.9332 7.3137 0.7449 H 0 0 0 0 0 0 -7.4717 6.7760 0.1476 H 0 0 0 0 0 0 -7.0274 6.4455 1.8185 H 0 0 0 0 0 0 -3.8610 6.8038 1.2667 H 0 0 0 0 0 0 -2.7991 5.5257 1.7930 H 0 0 0 0 0 0 -2.3061 6.2336 -0.3182 H 0 0 0 0 0 0 -3.7472 3.4319 0.0596 H 0 0 0 0 0 0 -2.1783 -0.2461 -1.0742 H 0 0 0 0 0 0 -5.1761 -0.3762 -1.6616 H 0 0 0 0 0 0 -7.4385 -0.1835 -2.6685 H 0 0 0 0 0 0 -9.4122 0.2748 -1.2227 H 0 0 0 0 0 0 -9.1170 0.5397 1.2353 H 0 0 0 0 0 0 -6.8575 0.3525 2.2447 H 0 0 0 0 0 0 -1.5039 2.0167 -1.9151 H 0 0 0 0 0 0 0.2039 3.8012 -2.1710 H 0 0 0 0 0 0 0.3177 4.3263 2.1029 H 0 0 0 0 0 0 -1.3878 2.5387 2.3742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02462642 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_R_16_13_19_18 > 27.3914 > 0.000113169 > 1 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_R_16_13_19_18 > 3_R_6_2_5_4 > 6_R_10_8_3_7 > 17_R_16_13_19_18 > ZINC02462642-2333 $$$$ ZINC02464255 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.1191 0.2030 -2.8540 C 0 0 0 0 0 0 6.7214 -0.1787 -2.3538 C 0 0 0 0 0 0 5.7421 1.0038 -2.3890 C 0 0 0 0 0 0 4.3412 0.6245 -1.8886 C 0 0 0 0 0 0 3.3672 1.8088 -1.9260 C 0 0 0 0 0 0 2.0986 1.3884 -1.4524 O 0 0 0 0 0 0 1.0973 2.2718 -1.4040 C 0 0 0 0 0 0 1.1926 3.4501 -1.7414 O 0 0 0 0 0 0 -0.0173 1.6173 -0.9083 N 0 0 0 0 0 0 -1.3122 2.1397 -0.6566 C 0 0 0 0 0 0 -1.7758 3.3699 -1.1863 C 0 0 0 0 0 0 -3.0797 3.8201 -0.8996 C 0 0 0 0 0 0 -3.9244 3.0421 -0.0863 C 0 0 0 0 0 0 -3.4805 1.8129 0.4343 C 0 0 0 0 0 0 -2.1771 1.3624 0.1452 C 0 0 0 0 0 0 -5.5744 3.6185 0.3100 S 0 0 0 0 0 0 -5.8890 4.8261 -0.4669 O 0 0 0 0 0 0 -6.4897 2.4700 0.3554 O 0 0 0 0 0 0 -5.4433 4.1284 1.9521 N 0 0 0 0 0 0 -4.5362 4.9334 2.5322 C 0 0 0 0 0 0 -4.2890 4.7952 3.9147 C 0 0 0 0 0 0 -3.3404 5.6176 4.5533 C 0 0 0 0 0 0 -2.6378 6.5880 3.8156 C 0 0 0 0 0 0 -2.8879 6.7398 2.4395 C 0 0 0 0 0 0 -3.8363 5.9185 1.7999 C 0 0 0 0 0 0 -1.3560 7.6955 4.6795 Br 0 0 0 0 0 0 8.7925 -0.6539 -2.8182 H 0 0 0 0 0 0 8.0878 0.5559 -3.8854 H 0 0 0 0 0 0 8.5565 0.9930 -2.2425 H 0 0 0 0 0 0 6.7977 -0.5634 -1.3358 H 0 0 0 0 0 0 6.3336 -0.9963 -2.9632 H 0 0 0 0 0 0 5.6710 1.3869 -3.4082 H 0 0 0 0 0 0 6.1352 1.8198 -1.7807 H 0 0 0 0 0 0 4.4075 0.2449 -0.8682 H 0 0 0 0 0 0 3.9430 -0.1884 -2.4972 H 0 0 0 0 0 0 3.2725 2.1888 -2.9445 H 0 0 0 0 0 0 3.7399 2.6250 -1.3050 H 0 0 0 0 0 0 0.1587 0.6583 -0.6562 H 0 0 0 0 0 0 -1.1551 3.9842 -1.8212 H 0 0 0 0 0 0 -3.4352 4.7574 -1.3021 H 0 0 0 0 0 0 -4.1448 1.2249 1.0506 H 0 0 0 0 0 0 -1.8468 0.4168 0.5503 H 0 0 0 0 0 0 -6.0371 3.5954 2.5657 H 0 0 0 0 0 0 -4.8172 4.0553 4.4982 H 0 0 0 0 0 0 -3.1494 5.5069 5.6105 H 0 0 0 0 0 0 -2.3547 7.4912 1.8760 H 0 0 0 0 0 0 -4.0248 6.0680 0.7473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02464255 > -27.5944 > 0.000171047 > 1 > ZINC02464255-2334 $$$$ ZINC02466040 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9407 2.9619 -6.0328 C 0 0 0 0 0 0 -0.1646 2.7997 -4.8548 O 0 0 0 0 0 0 -0.8126 2.4382 -3.6942 C 0 0 0 0 0 0 -2.2084 2.2101 -3.5976 C 0 0 0 0 0 0 -2.7872 1.8422 -2.3671 C 0 0 0 0 0 0 -1.9814 1.7002 -1.2212 C 0 0 0 0 0 0 -0.5855 1.9191 -1.3059 C 0 0 0 0 0 0 -0.0146 2.2864 -2.5421 C 0 0 0 0 0 0 0.3117 1.7072 -0.0762 C 0 0 0 0 0 0 -0.3896 1.8518 1.3054 C 0 0 0 0 0 0 -1.8268 1.3993 1.2423 C 0 0 0 0 0 0 -2.5183 1.3529 0.0787 C 0 0 0 0 0 0 -3.7972 0.9428 0.2587 O 0 0 0 0 0 0 -3.9616 0.7024 1.6307 N 0 0 0 0 0 0 -2.7927 0.9824 2.2079 C 0 0 0 0 0 0 -2.4901 0.8936 3.6801 C 0 0 0 0 0 0 -1.3934 1.2141 4.1406 O 0 0 0 0 0 0 -3.5230 0.4367 4.4010 N 0 0 0 0 0 0 -3.6564 0.2048 5.7938 C 0 0 0 0 0 0 -2.6395 0.4293 6.7535 C 0 0 0 0 0 0 -2.8845 0.1629 8.1144 C 0 0 0 0 0 0 -4.1384 -0.3264 8.5257 C 0 0 0 0 0 0 -5.1533 -0.5517 7.5765 C 0 0 0 0 0 0 -4.9104 -0.2861 6.2145 C 0 0 0 0 0 0 -5.8882 -0.5013 5.2847 O 0 0 0 0 0 0 -1.5193 0.4640 9.4040 Br 0 0 0 0 0 0 -1.4371 2.0322 -6.3142 H 0 0 0 0 0 0 -1.6862 3.7492 -5.9138 H 0 0 0 0 0 0 -0.2876 3.2488 -6.8569 H 0 0 0 0 0 0 -2.8590 2.3120 -4.4522 H 0 0 0 0 0 0 -3.8525 1.6757 -2.2994 H 0 0 0 0 0 0 1.0508 2.4478 -2.6180 H 0 0 0 0 0 0 0.6924 0.6886 -0.1608 H 0 0 0 0 0 0 1.1848 2.3593 -0.1230 H 0 0 0 0 0 0 0.1845 1.3188 2.0639 H 0 0 0 0 0 0 -0.3619 2.9022 1.5970 H 0 0 0 0 0 0 -4.3523 0.2231 3.8580 H 0 0 0 0 0 0 -1.6659 0.8035 6.4785 H 0 0 0 0 0 0 -4.3174 -0.5279 9.5717 H 0 0 0 0 0 0 -6.1106 -0.9275 7.9058 H 0 0 0 0 0 0 -6.6985 -0.8280 5.6460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC02466040 > 12.8355 > 6.97082e-05 > 1 > ZINC02466040-2335 $$$$ ZINC02466078 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 15.2161 -3.8289 4.6027 C 0 0 0 0 0 0 14.1967 -3.0129 3.7998 C 0 0 0 0 0 0 12.8635 -3.7534 3.6192 C 0 0 0 0 0 0 11.8404 -2.9386 2.8155 C 0 0 0 0 0 0 10.5109 -3.6826 2.6381 C 0 0 0 0 0 0 9.6172 -2.8750 1.8901 O 0 0 0 0 0 0 8.3938 -3.3387 1.6188 C 0 0 0 0 0 0 7.9700 -4.4350 1.9792 O 0 0 0 0 0 0 7.7289 -2.3686 0.8886 N 0 0 0 0 0 0 6.4015 -2.3902 0.3877 C 0 0 0 0 0 0 5.6230 -3.5702 0.2847 C 0 0 0 0 0 0 4.3137 -3.5142 -0.2327 C 0 0 0 0 0 0 3.7799 -2.2812 -0.6511 C 0 0 0 0 0 0 4.5474 -1.1052 -0.5660 C 0 0 0 0 0 0 5.8574 -1.1625 -0.0504 C 0 0 0 0 0 0 2.1062 -2.1927 -1.2854 S 0 0 0 0 0 0 1.5524 -3.5452 -1.4432 O 0 0 0 0 0 0 2.0532 -1.2059 -2.3729 O 0 0 0 0 0 0 1.2211 -1.4616 0.0014 N 0 0 0 0 0 0 1.1833 -1.7772 1.3078 C 0 0 0 0 0 0 0.8361 -0.7757 2.2396 C 0 0 0 0 0 0 0.7916 -1.0700 3.6164 C 0 0 0 0 0 0 1.0871 -2.3683 4.0700 C 0 0 0 0 0 0 1.4226 -3.3745 3.1462 C 0 0 0 0 0 0 1.4672 -3.0822 1.7693 C 0 0 0 0 0 0 1.0447 -2.6488 5.3927 F 0 0 0 0 0 0 15.4446 -4.7737 4.1082 H 0 0 0 0 0 0 16.1516 -3.2801 4.7153 H 0 0 0 0 0 0 14.8433 -4.0552 5.6021 H 0 0 0 0 0 0 14.6195 -2.7723 2.8233 H 0 0 0 0 0 0 14.0238 -2.0606 4.3031 H 0 0 0 0 0 0 12.4458 -3.9945 4.5980 H 0 0 0 0 0 0 13.0416 -4.7061 3.1181 H 0 0 0 0 0 0 12.2527 -2.6993 1.8344 H 0 0 0 0 0 0 11.6564 -1.9869 3.3157 H 0 0 0 0 0 0 10.0730 -3.9124 3.6108 H 0 0 0 0 0 0 10.6732 -4.6291 2.1199 H 0 0 0 0 0 0 8.2677 -1.5289 0.7519 H 0 0 0 0 0 0 6.0077 -4.5323 0.5880 H 0 0 0 0 0 0 3.7186 -4.4122 -0.3124 H 0 0 0 0 0 0 4.1246 -0.1686 -0.8987 H 0 0 0 0 0 0 6.4376 -0.2531 0.0102 H 0 0 0 0 0 0 0.8202 -0.5775 -0.2646 H 0 0 0 0 0 0 0.6066 0.2276 1.9115 H 0 0 0 0 0 0 0.5302 -0.3024 4.3294 H 0 0 0 0 0 0 1.6400 -4.3725 3.4966 H 0 0 0 0 0 0 1.7073 -3.8768 1.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02466078 > -28.1288 > 5.62992e-05 > 1 > ZINC02466078-2336 $$$$ ZINC02469093 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.0766 -0.3040 -8.0743 C 0 0 0 0 0 0 -3.7378 -1.6518 -7.7466 C 0 0 0 0 0 0 -4.5299 -2.1739 -6.7582 C 0 0 0 0 0 0 -5.7273 -1.0266 -6.2176 S 0 0 0 0 0 0 -5.1263 0.1757 -7.3325 C 0 0 0 0 0 0 -4.4221 -3.8139 -6.0725 S 0 0 0 0 0 0 -3.7531 -4.6494 -7.0789 O 0 0 0 0 0 0 -5.7394 -4.1636 -5.5230 O 0 0 0 0 0 0 -3.3323 -3.6440 -4.7635 N 0 0 2 0 0 0 -3.7477 -2.8704 -3.5945 C 0 0 0 0 0 0 -2.6838 -2.9396 -2.4847 C 0 0 0 0 0 0 -3.2070 -2.2771 -1.1966 C 0 0 0 0 0 0 -2.1675 -2.3219 -0.0610 C 0 0 0 0 0 0 -0.7995 -1.7165 -0.4515 C 0 0 0 0 0 0 -0.3035 -2.3129 -1.7897 C 0 0 0 0 0 0 -1.3564 -2.2801 -2.9149 C 0 0 0 0 0 0 -0.8090 -0.1741 -0.4477 C 0 0 0 0 0 0 -1.4799 0.4406 -1.2736 O 0 0 0 0 0 0 -0.0374 0.4146 0.4834 N 0 0 0 0 0 0 0.1603 1.7980 0.7448 C 0 0 0 0 0 0 1.3118 2.1599 1.4776 C 0 0 0 0 0 0 1.5648 3.5098 1.7905 C 0 0 0 0 0 0 0.6642 4.5095 1.3814 C 0 0 0 0 0 0 -0.4923 4.1589 0.6625 C 0 0 0 0 0 0 -0.7484 2.8099 0.3476 C 0 0 0 0 0 0 0.9085 5.8055 1.6839 F 0 0 0 0 0 0 -3.5479 0.2551 -8.8336 H 0 0 0 0 0 0 -2.9418 -2.1953 -8.2349 H 0 0 0 0 0 0 -5.5893 1.1520 -7.3737 H 0 0 0 0 0 0 -2.4029 -3.4155 -5.1060 H 0 0 0 0 0 0 -4.6971 -3.2707 -3.2339 H 0 0 0 0 0 0 -3.9321 -1.8356 -3.8865 H 0 0 0 0 0 0 -2.4923 -3.9914 -2.2633 H 0 0 0 0 0 0 -4.1193 -2.7767 -0.8681 H 0 0 0 0 0 0 -3.4895 -1.2434 -1.4013 H 0 0 0 0 0 0 -2.0216 -3.3593 0.2421 H 0 0 0 0 0 0 -2.5673 -1.8098 0.8157 H 0 0 0 0 0 0 -0.0869 -2.0273 0.3137 H 0 0 0 0 0 0 0.5956 -1.7908 -2.1209 H 0 0 0 0 0 0 -0.0014 -3.3474 -1.6228 H 0 0 0 0 0 0 -0.9481 -2.7867 -3.7893 H 0 0 0 0 0 0 -1.5400 -1.2505 -3.2245 H 0 0 0 0 0 0 0.5116 -0.2171 1.0427 H 0 0 0 0 0 0 2.0173 1.4089 1.8013 H 0 0 0 0 0 0 2.4496 3.7845 2.3454 H 0 0 0 0 0 0 -1.1853 4.9276 0.3548 H 0 0 0 0 0 0 -1.6532 2.5767 -0.1934 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02469093 > -4.66379 > 9.52788e-05 > 1 > 9_S_6_10_30 > 9_S_6_10_30 > ZINC02469093-2337 $$$$ ZINC02471771 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9573 16.1398 -1.2490 C 0 0 0 0 0 0 4.0266 14.6309 -1.1371 C 0 0 0 0 0 0 3.2213 13.8221 -1.9647 C 0 0 0 0 0 0 3.2876 12.4189 -1.8627 C 0 0 0 0 0 0 4.1593 11.8139 -0.9313 C 0 0 0 0 0 0 4.9713 12.6260 -0.1096 C 0 0 0 0 0 0 4.9032 14.0293 -0.2111 C 0 0 0 0 0 0 4.2281 10.3435 -0.8408 C 0 0 0 0 0 0 5.4067 9.7127 -0.6908 C 0 0 0 0 0 0 5.6078 7.9712 -0.5140 S 0 0 0 0 0 0 3.8278 7.5535 -0.6169 C 0 0 0 0 0 0 2.7848 8.3134 -0.7178 N 0 0 0 0 0 0 2.9977 9.6672 -0.8194 N 0 0 0 0 0 0 3.5612 6.2007 -0.4695 N 0 0 0 0 0 0 4.1785 5.1639 -1.0630 C 0 0 0 0 0 0 5.1481 5.2561 -1.8146 O 0 0 0 0 0 0 3.6014 3.7784 -0.7856 C 0 0 0 0 0 0 2.1047 3.7676 0.2569 S 0 0 0 0 0 0 1.7295 2.0321 0.3146 C 0 0 0 0 0 0 0.6220 1.7199 0.9698 N 0 0 0 0 0 0 0.3103 0.4177 1.0343 C 0 0 0 0 0 0 1.1157 -0.5629 0.4369 C 0 0 0 0 0 0 2.2637 -0.1054 -0.2255 C 0 0 0 0 0 0 2.5699 1.1991 -0.2862 N 0 0 0 0 0 0 3.2134 -1.0596 -0.9147 C 0 0 0 0 0 0 -0.9578 0.0581 1.7758 C 0 0 0 0 0 0 4.1769 16.6121 -0.2910 H 0 0 0 0 0 0 4.6812 16.4959 -1.9822 H 0 0 0 0 0 0 2.9637 16.4622 -1.5619 H 0 0 0 0 0 0 2.5533 14.2729 -2.6845 H 0 0 0 0 0 0 2.6773 11.8082 -2.5123 H 0 0 0 0 0 0 5.6400 12.1783 0.6108 H 0 0 0 0 0 0 5.5264 14.6403 0.4258 H 0 0 0 0 0 0 6.3294 10.2724 -0.6863 H 0 0 0 0 0 0 2.1499 10.2240 -0.8666 H 0 0 0 0 0 0 2.7034 5.9587 0.0025 H 0 0 0 0 0 0 4.3734 3.1749 -0.3078 H 0 0 0 0 0 0 3.3714 3.3061 -1.7411 H 0 0 0 0 0 0 0.8640 -1.6127 0.4831 H 0 0 0 0 0 0 2.8852 -1.2397 -1.9381 H 0 0 0 0 0 0 4.2227 -0.6479 -0.9453 H 0 0 0 0 0 0 3.2524 -2.0134 -0.3891 H 0 0 0 0 0 0 -1.8003 0.0335 1.0851 H 0 0 0 0 0 0 -0.8664 -0.9195 2.2485 H 0 0 0 0 0 0 -1.1726 0.7922 2.5531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02471771 > -125.971 > 0.000123987 > 1 > ZINC02471771-2338 $$$$ ZINC02479174 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.8575 -5.4406 -6.6974 C 0 0 0 0 0 0 0.1379 -5.4631 -5.7993 C 0 0 0 0 0 0 1.2336 -4.4261 -5.7226 C 0 0 0 0 0 0 1.1978 -3.7129 -4.4578 N 0 0 0 0 0 0 2.1813 -2.9329 -3.9642 C 0 0 0 0 0 0 2.0355 -2.2897 -2.7087 C 0 0 0 0 0 0 2.9781 -1.4477 -2.2347 N 0 0 0 0 0 0 4.0912 -1.2728 -2.9853 C 0 0 0 0 0 0 5.1100 -0.4112 -2.5304 C 0 0 0 0 0 0 6.2820 -0.2120 -3.2849 C 0 0 0 0 0 0 6.4446 -0.8795 -4.5120 C 0 0 0 0 0 0 5.4335 -1.7410 -4.9793 C 0 0 0 0 0 0 4.2544 -1.9495 -4.2356 C 0 0 0 0 0 0 3.2927 -2.7745 -4.7137 N 0 0 0 0 0 0 0.9370 -2.5314 -1.9763 N 0 0 0 0 0 0 0.6707 -2.3312 -0.2930 S 0 0 0 0 0 0 1.5917 -3.2663 0.3687 O 0 0 0 0 0 0 -0.7851 -2.4606 -0.1382 O 0 0 0 0 0 0 1.1483 -0.6389 0.0591 C 0 0 0 0 0 0 0.3275 0.4163 -0.3844 C 0 0 0 0 0 0 0.7083 1.7496 -0.1284 C 0 0 0 0 0 0 1.9037 2.0196 0.5683 C 0 0 0 0 0 0 2.7191 0.9600 1.0149 C 0 0 0 0 0 0 2.3413 -0.3744 0.7615 C 0 0 0 0 0 0 2.4201 3.8183 0.9042 Br 0 0 0 0 0 0 -1.6140 -6.2117 -6.7086 H 0 0 0 0 0 0 -0.9315 -4.6537 -7.4339 H 0 0 0 0 0 0 0.1846 -6.2669 -5.0774 H 0 0 0 0 0 0 1.1402 -3.7135 -6.5438 H 0 0 0 0 0 0 2.1958 -4.9277 -5.8413 H 0 0 0 0 0 0 0.2698 -3.4993 -4.1272 H 0 0 0 0 0 0 4.9838 0.0986 -1.5872 H 0 0 0 0 0 0 7.0556 0.4515 -2.9214 H 0 0 0 0 0 0 7.3434 -0.7314 -5.0960 H 0 0 0 0 0 0 5.5536 -2.2537 -5.9219 H 0 0 0 0 0 0 0.4294 -3.3226 -2.3305 H 0 0 0 0 0 0 -0.5839 0.1922 -0.9194 H 0 0 0 0 0 0 0.0874 2.5663 -0.4667 H 0 0 0 0 0 0 3.6338 1.1729 1.5484 H 0 0 0 0 0 0 2.9617 -1.1962 1.0887 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02479174 > -18.4943 > 9.07207e-05 > 1 > ZINC02479174-2339 $$$$ ZINC02480218 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.8974 -2.8519 5.6689 C 0 0 0 0 0 0 -2.4017 -3.8772 4.8479 C 0 0 0 0 0 0 -2.1165 -3.8787 3.4683 C 0 0 0 0 0 0 -1.3316 -2.8569 2.8879 C 0 0 0 0 0 0 -0.8223 -1.8398 3.7273 C 0 0 0 0 0 0 -1.1058 -1.8331 5.1074 C 0 0 0 0 0 0 -1.0357 -2.8955 1.4541 C 0 0 0 0 0 0 -0.7996 -1.9569 0.4845 C 0 0 0 0 0 0 -0.5822 -2.6839 -0.7237 C 0 0 0 0 0 0 -0.6303 -3.9858 -0.4782 N 0 0 0 0 0 0 -0.9294 -4.1274 0.8839 O 0 0 0 0 0 0 -0.3229 -2.2302 -2.0987 C 0 0 0 0 0 0 -1.0160 -1.1283 -2.6486 C 0 0 0 0 0 0 -0.7284 -0.6801 -3.9532 C 0 0 0 0 0 0 0.2446 -1.3398 -4.7259 C 0 0 0 0 0 0 0.9233 -2.4532 -4.1984 C 0 0 0 0 0 0 0.6412 -2.8945 -2.8904 C 0 0 0 0 0 0 0.5502 -0.8859 -5.9644 F 0 0 0 0 0 0 -0.8497 -0.4712 0.6500 C 0 0 0 0 0 0 -1.6956 0.0598 1.3635 O 0 0 0 0 0 0 0.0911 0.2282 0.0090 N 0 0 0 0 0 0 0.1483 1.6805 -0.0168 C 0 0 0 0 0 0 1.4462 2.1334 -0.6906 C 0 0 0 0 0 0 1.5855 1.4288 -1.9156 O 0 0 0 0 0 0 2.6568 1.9172 -2.7099 C 0 0 0 0 0 0 2.7092 1.1154 -4.0156 C 0 0 0 0 0 0 1.7286 1.5989 -4.9124 O 0 0 0 0 0 0 -2.1165 -2.8473 6.7270 H 0 0 0 0 0 0 -3.0080 -4.6632 5.2747 H 0 0 0 0 0 0 -2.5085 -4.6716 2.8472 H 0 0 0 0 0 0 -0.2083 -1.0529 3.3167 H 0 0 0 0 0 0 -0.7154 -1.0444 5.7341 H 0 0 0 0 0 0 -1.7672 -0.6133 -2.0676 H 0 0 0 0 0 0 -1.2427 0.1792 -4.3583 H 0 0 0 0 0 0 1.6665 -2.9613 -4.7950 H 0 0 0 0 0 0 1.1702 -3.7466 -2.4872 H 0 0 0 0 0 0 0.7580 -0.2419 -0.5852 H 0 0 0 0 0 0 -0.7115 2.0548 -0.5747 H 0 0 0 0 0 0 0.0793 2.0880 0.9934 H 0 0 0 0 0 0 1.4119 3.2110 -0.8605 H 0 0 0 0 0 0 2.3037 1.9286 -0.0476 H 0 0 0 0 0 0 2.5519 2.9842 -2.9151 H 0 0 0 0 0 0 3.5908 1.7808 -2.1626 H 0 0 0 0 0 0 3.6858 1.2293 -4.4877 H 0 0 0 0 0 0 2.5696 0.0525 -3.8186 H 0 0 0 0 0 0 1.5087 0.9104 -5.5273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02480218 > -1.47638 > 7.50187e-05 > 1 > ZINC02480218-2340 $$$$ ZINC02480251 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.3295 2.2958 -0.2810 C 0 0 0 0 0 0 0.2162 1.3232 0.1358 C 0 0 0 0 0 0 -0.7110 0.9820 -1.0402 C 0 0 0 0 0 0 -0.5676 1.8537 1.3282 C 0 0 0 0 0 0 -1.3027 3.0539 1.2295 C 0 0 0 0 0 0 -2.0220 3.5404 2.3378 C 0 0 0 0 0 0 -2.0113 2.8446 3.5664 C 0 0 0 0 0 0 -1.2876 1.6365 3.6541 C 0 0 0 0 0 0 -0.5682 1.1450 2.5474 C 0 0 0 0 0 0 -2.7483 3.3388 4.7275 C 0 0 0 0 0 0 -2.9685 4.5772 5.2675 C 0 0 0 0 0 0 -3.8308 4.3718 6.3844 C 0 0 0 0 0 0 -4.0752 3.0736 6.5237 N 0 0 0 0 0 0 -3.3904 2.4161 5.4920 O 0 0 0 0 0 0 -4.4216 5.3127 7.3491 C 0 0 0 0 0 0 -3.6801 6.4050 7.8533 C 0 0 0 0 0 0 -4.2575 7.2984 8.7779 C 0 0 0 0 0 0 -5.5818 7.1051 9.2116 C 0 0 0 0 0 0 -6.3281 6.0179 8.7216 C 0 0 0 0 0 0 -5.7497 5.1263 7.7958 C 0 0 0 0 0 0 -6.1354 7.9618 10.1008 F 0 0 0 0 0 0 -2.4733 5.8922 4.7547 C 0 0 0 0 0 0 -3.1830 6.8935 4.7886 O 0 0 0 0 0 0 -1.2108 5.9184 4.3194 N 0 0 0 0 0 0 -0.5320 7.0854 3.7825 C 0 0 0 0 0 0 0.9794 6.9158 3.9791 C 0 0 0 0 0 0 1.3632 5.6193 3.5524 O 0 0 0 0 0 0 2.0042 2.4941 0.5524 H 0 0 0 0 0 0 1.9252 1.8854 -1.0966 H 0 0 0 0 0 0 0.9265 3.2522 -0.6146 H 0 0 0 0 0 0 0.6997 0.3945 0.4429 H 0 0 0 0 0 0 -0.1514 0.5483 -1.8692 H 0 0 0 0 0 0 -1.4686 0.2572 -0.7403 H 0 0 0 0 0 0 -1.2282 1.8646 -1.4168 H 0 0 0 0 0 0 -1.3193 3.6070 0.3018 H 0 0 0 0 0 0 -2.5866 4.4560 2.2383 H 0 0 0 0 0 0 -1.2805 1.0828 4.5824 H 0 0 0 0 0 0 -0.0176 0.2203 2.6425 H 0 0 0 0 0 0 -2.6626 6.5633 7.5295 H 0 0 0 0 0 0 -3.6878 8.1342 9.1557 H 0 0 0 0 0 0 -7.3437 5.8704 9.0574 H 0 0 0 0 0 0 -6.3271 4.2923 7.4232 H 0 0 0 0 0 0 -0.6531 5.0739 4.2992 H 0 0 0 0 0 0 -0.7712 7.1654 2.7212 H 0 0 0 0 0 0 -0.8767 8.0044 4.2608 H 0 0 0 0 0 0 1.5250 7.6744 3.4156 H 0 0 0 0 0 0 1.2435 7.0401 5.0307 H 0 0 0 0 0 0 2.3041 5.5383 3.6174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02480251 > -9.07837 > 8.96537e-05 > 1 > ZINC02480251-2341 $$$$ ZINC02480280 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.5789 2.8979 1.4690 C 0 0 0 0 0 0 0.6665 2.2601 1.6139 C 0 0 0 0 0 0 1.7167 2.5496 0.7218 C 0 0 0 0 0 0 1.5337 3.4809 -0.3291 C 0 0 0 0 0 0 0.2730 4.1212 -0.4663 C 0 0 0 0 0 0 -0.7748 3.8272 0.4308 C 0 0 0 0 0 0 0.0630 5.0606 -1.4954 C 0 0 0 0 0 0 1.0992 5.3637 -2.3954 C 0 0 0 0 0 0 2.3457 4.7254 -2.2693 C 0 0 0 0 0 0 2.5803 3.7914 -1.2365 C 0 0 0 0 0 0 3.9110 3.2045 -1.1160 C 0 0 0 0 0 0 5.1129 3.6876 -0.6776 C 0 0 0 0 0 0 6.0321 2.6033 -0.7953 C 0 0 0 0 0 0 5.4036 1.5413 -1.2901 N 0 0 0 0 0 0 4.0671 1.9116 -1.4980 O 0 0 0 0 0 0 7.4668 2.4974 -0.4893 C 0 0 0 0 0 0 8.3598 3.5445 -0.8095 C 0 0 0 0 0 0 9.7335 3.4308 -0.5152 C 0 0 0 0 0 0 10.2285 2.2649 0.0972 C 0 0 0 0 0 0 9.3501 1.2127 0.4145 C 0 0 0 0 0 0 7.9763 1.3289 0.1213 C 0 0 0 0 0 0 11.5477 2.1546 0.3776 F 0 0 0 0 0 0 5.3821 5.0405 -0.0910 C 0 0 0 0 0 0 6.2827 5.2130 0.7250 O 0 0 0 0 0 0 4.6329 6.0420 -0.5598 N 0 0 0 0 0 0 4.7722 7.4531 -0.2405 C 0 0 0 0 0 0 5.0103 8.2332 -1.5372 C 0 0 0 0 0 0 4.0695 7.7935 -2.5097 O 0 0 0 0 0 0 4.1439 8.5353 -3.7172 C 0 0 0 0 0 0 3.1811 7.9275 -4.7462 C 0 0 0 0 0 0 1.8607 8.3720 -4.5034 O 0 0 0 0 0 0 -1.3839 2.6747 2.1543 H 0 0 0 0 0 0 0.8181 1.5458 2.4103 H 0 0 0 0 0 0 2.6599 2.0404 0.8584 H 0 0 0 0 0 0 -1.7338 4.3139 0.3279 H 0 0 0 0 0 0 -0.8919 5.5557 -1.5971 H 0 0 0 0 0 0 0.9400 6.0928 -3.1771 H 0 0 0 0 0 0 3.1357 4.9666 -2.9663 H 0 0 0 0 0 0 7.9905 4.4440 -1.2785 H 0 0 0 0 0 0 10.4101 4.2370 -0.7559 H 0 0 0 0 0 0 9.7329 0.3180 0.8824 H 0 0 0 0 0 0 7.3061 0.5172 0.3654 H 0 0 0 0 0 0 3.9258 5.8426 -1.2521 H 0 0 0 0 0 0 3.8452 7.7854 0.2275 H 0 0 0 0 0 0 5.5749 7.6426 0.4746 H 0 0 0 0 0 0 4.9079 9.3037 -1.3513 H 0 0 0 0 0 0 6.0246 8.0568 -1.8992 H 0 0 0 0 0 0 3.9247 9.5913 -3.5491 H 0 0 0 0 0 0 5.1616 8.4734 -4.1061 H 0 0 0 0 0 0 3.4664 8.2530 -5.7474 H 0 0 0 0 0 0 3.2311 6.8381 -4.7351 H 0 0 0 0 0 0 1.2942 8.0419 -5.1843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02480280 > 7.72884 > 6.20552e-05 > 1 > ZINC02480280-2342 $$$$ ZINC02480292 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5150 -0.4310 0.1111 C 0 0 0 0 0 0 1.6822 -1.7914 0.4378 C 0 0 0 0 0 0 0.8810 -2.3804 1.4327 C 0 0 0 0 0 0 -0.0943 -1.6123 2.0940 C 0 0 0 0 0 0 -0.2538 -0.2497 1.7730 C 0 0 0 0 0 0 0.5561 0.3577 0.7864 C 0 0 0 0 0 0 0.3998 1.7902 0.4885 C 0 0 0 0 0 0 1.3637 2.8075 0.2201 C 0 0 0 0 0 0 0.6505 3.9536 -0.0200 C 0 0 0 0 0 0 -0.6711 3.6619 0.1307 O 0 0 0 0 0 0 -0.8195 2.3084 0.4606 N 0 0 0 0 0 0 0.9710 5.3471 -0.3440 C 0 0 0 0 0 0 -0.0295 6.3234 -0.6579 C 0 0 0 0 0 0 0.4658 7.5741 -0.9198 C 0 0 0 0 0 0 2.1950 7.6105 -0.7904 S 0 0 0 0 0 0 2.2221 5.9194 -0.3766 C 0 0 0 0 0 0 2.8476 2.6378 0.1579 C 0 0 0 0 0 0 3.5084 3.1190 -0.7578 O 0 0 0 0 0 0 3.4024 1.9459 1.1569 N 0 0 0 0 0 0 4.8106 1.5889 1.2133 C 0 0 0 0 0 0 5.1127 0.8855 2.5391 C 0 0 0 0 0 0 4.1577 -0.1487 2.7245 O 0 0 0 0 0 0 4.4641 -0.9869 3.8291 C 0 0 0 0 0 0 3.4070 -2.0938 3.9165 C 0 0 0 0 0 0 3.7003 -3.1083 2.9759 O 0 0 0 0 0 0 1.0679 -3.6766 1.7761 F 0 0 0 0 0 0 2.1364 0.0064 -0.6568 H 0 0 0 0 0 0 2.4351 -2.3821 -0.0636 H 0 0 0 0 0 0 -0.7117 -2.0674 2.8543 H 0 0 0 0 0 0 -0.9997 0.3375 2.2900 H 0 0 0 0 0 0 -1.0800 6.0693 -0.6807 H 0 0 0 0 0 0 -0.0768 8.4715 -1.1818 H 0 0 0 0 0 0 3.1759 5.4481 -0.1942 H 0 0 0 0 0 0 2.8215 1.5383 1.8747 H 0 0 0 0 0 0 5.0387 0.9232 0.3791 H 0 0 0 0 0 0 5.4365 2.4756 1.0986 H 0 0 0 0 0 0 6.1264 0.4819 2.5145 H 0 0 0 0 0 0 5.0593 1.5914 3.3695 H 0 0 0 0 0 0 5.4650 -1.4146 3.7453 H 0 0 0 0 0 0 4.4407 -0.3884 4.7411 H 0 0 0 0 0 0 3.4128 -2.5417 4.9110 H 0 0 0 0 0 0 2.4097 -1.6853 3.7536 H 0 0 0 0 0 0 2.8999 -3.5719 2.7641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02480292 > -8.2733 > 7.43966e-05 > 1 > ZINC02480292-2343 $$$$ ZINC02481093 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.2017 2.8943 1.5599 C 0 0 0 0 0 0 2.9486 2.7503 0.6880 C 0 0 0 0 0 0 2.3733 1.3275 0.7152 C 0 0 0 0 0 0 1.1173 1.1857 -0.1564 C 0 0 0 0 0 0 0.6092 -0.1754 -0.0932 N 0 0 0 0 0 0 -0.5664 -0.5626 -0.5977 C 0 0 0 0 0 0 -1.3153 0.1928 -1.2106 O 0 0 0 0 0 0 -0.9113 -2.0035 -0.4147 C 0 0 0 0 0 0 -0.8355 -2.7653 0.7850 C 0 0 0 0 0 0 -1.2779 -3.9965 0.5664 N 0 0 0 0 0 0 -1.6460 -4.0568 -0.7869 O 0 0 0 0 0 0 -1.4356 -2.8399 -1.3561 C 0 0 0 0 0 0 -1.7797 -2.6887 -2.7637 C 0 0 0 0 0 0 -2.8340 -1.8120 -3.1205 C 0 0 0 0 0 0 -3.1923 -1.7121 -4.4721 C 0 0 0 0 0 0 -2.5469 -2.4424 -5.4447 C 0 0 0 0 0 0 -1.4951 -3.3138 -5.1311 C 0 0 0 0 0 0 -1.0974 -3.4309 -3.7753 C 0 0 0 0 0 0 0.0331 -4.3165 -3.4468 N 0 3 0 0 0 0 0.0907 -5.3963 -4.0248 O 0 0 0 0 0 0 0.8843 -3.9088 -2.6631 O 0 5 0 0 0 0 -3.0874 -2.1644 -6.6575 O 0 0 0 0 0 0 -4.1041 -1.2245 -6.4183 C 0 0 0 0 0 0 -4.1621 -0.9535 -5.0413 O 0 0 0 0 0 0 -0.4192 -2.3792 2.1344 C 0 0 0 0 0 0 -1.4143 -2.1135 3.0991 C 0 0 0 0 0 0 -1.0597 -1.7317 4.4078 C 0 0 0 0 0 0 0.2979 -1.6164 4.7611 C 0 0 0 0 0 0 1.2970 -1.8860 3.8062 C 0 0 0 0 0 0 0.9449 -2.2690 2.4965 C 0 0 0 0 0 0 2.2061 -2.5833 1.3566 Cl 0 0 0 0 0 0 4.5878 3.9133 1.5203 H 0 0 0 0 0 0 3.9870 2.6625 2.6036 H 0 0 0 0 0 0 4.9962 2.2268 1.2246 H 0 0 0 0 0 0 3.1914 3.0280 -0.3387 H 0 0 0 0 0 0 2.1916 3.4589 1.0270 H 0 0 0 0 0 0 2.1354 1.0543 1.7446 H 0 0 0 0 0 0 3.1353 0.6238 0.3758 H 0 0 0 0 0 0 1.3407 1.4350 -1.1953 H 0 0 0 0 0 0 0.3445 1.8803 0.1793 H 0 0 0 0 0 0 1.2102 -0.8781 0.3136 H 0 0 0 0 0 0 -3.3550 -1.2345 -2.3702 H 0 0 0 0 0 0 -0.9930 -3.8739 -5.9063 H 0 0 0 0 0 0 -5.0614 -1.6256 -6.7535 H 0 0 0 0 0 0 -3.8886 -0.3043 -6.9631 H 0 0 0 0 0 0 -2.4565 -2.2070 2.8282 H 0 0 0 0 0 0 -1.8294 -1.5309 5.1398 H 0 0 0 0 0 0 0.5733 -1.3258 5.7651 H 0 0 0 0 0 0 2.3391 -1.8021 4.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02481093 > 11.6943 > 0.000103181 > 1 > ZINC02481093-2344 $$$$ ZINC02481974 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2011 10.0916 0.1227 C 0 0 0 0 0 0 2.0225 9.6898 -0.5322 C 0 0 0 0 0 0 1.6204 8.3401 -0.4928 C 0 0 0 0 0 0 2.3889 7.3729 0.1937 C 0 0 0 0 0 0 3.5649 7.7939 0.8560 C 0 0 0 0 0 0 3.9719 9.1421 0.8185 C 0 0 0 0 0 0 1.9381 5.9798 0.2333 C 0 0 0 0 0 0 2.5549 4.7640 0.3566 C 0 0 0 0 0 0 1.5179 3.7914 0.3124 C 0 0 0 0 0 0 0.3389 4.3818 0.1891 N 0 0 0 0 0 0 0.5950 5.7607 0.1420 O 0 0 0 0 0 0 1.5984 2.3316 0.3380 C 0 0 0 0 0 0 1.5611 1.6214 -0.8804 C 0 0 0 0 0 0 1.6713 0.2171 -0.8914 C 0 0 0 0 0 0 1.8207 -0.4841 0.3202 C 0 0 0 0 0 0 1.8500 0.2189 1.5401 C 0 0 0 0 0 0 1.7329 1.6229 1.5544 C 0 0 0 0 0 0 1.7718 2.4560 3.0694 Cl 0 0 0 0 0 0 4.0238 4.4899 0.3895 C 0 0 0 0 0 0 4.7961 5.1021 -0.3427 O 0 0 0 0 0 0 4.4348 3.5704 1.2687 N 0 0 0 0 0 0 5.8043 3.0962 1.3876 C 0 0 0 0 0 0 6.0554 2.5882 2.8091 C 0 0 0 0 0 0 5.0449 1.6506 3.1524 O 0 0 0 0 0 0 5.2966 1.0262 4.4034 C 0 0 0 0 0 0 4.1580 0.0559 4.7452 C 0 0 0 0 0 0 4.3225 -1.1609 4.0427 O 0 0 0 0 0 0 3.5127 11.1259 0.0924 H 0 0 0 0 0 0 1.4256 10.4154 -1.0657 H 0 0 0 0 0 0 0.7128 8.0436 -0.9992 H 0 0 0 0 0 0 4.1667 7.0824 1.4006 H 0 0 0 0 0 0 4.8770 9.4461 1.3241 H 0 0 0 0 0 0 1.4529 2.1629 -1.8095 H 0 0 0 0 0 0 1.6468 -0.3202 -1.8291 H 0 0 0 0 0 0 1.9150 -1.5606 0.3153 H 0 0 0 0 0 0 1.9709 -0.3198 2.4679 H 0 0 0 0 0 0 3.7712 3.1317 1.8924 H 0 0 0 0 0 0 5.9562 2.2903 0.6686 H 0 0 0 0 0 0 6.5202 3.8835 1.1432 H 0 0 0 0 0 0 7.0434 2.1273 2.8606 H 0 0 0 0 0 0 6.0448 3.4202 3.5153 H 0 0 0 0 0 0 6.2572 0.5079 4.4024 H 0 0 0 0 0 0 5.3469 1.7972 5.1740 H 0 0 0 0 0 0 4.1821 -0.1677 5.8125 H 0 0 0 0 0 0 3.1848 0.4979 4.5353 H 0 0 0 0 0 0 3.6468 -1.7642 4.3115 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02481974 > 7.77185 > 9.69269e-05 > 1 > ZINC02481974-2345 $$$$ ZINC02482034 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1919 2.0228 -0.5255 C 0 0 0 0 0 0 -0.1285 1.2867 -0.2541 C 0 0 0 0 0 0 -1.0550 1.3104 -1.4788 C 0 0 0 0 0 0 -0.8267 1.8330 0.9838 C 0 0 0 0 0 0 -1.2686 3.1722 1.0288 C 0 0 0 0 0 0 -1.9130 3.6699 2.1777 C 0 0 0 0 0 0 -2.1193 2.8433 3.3037 C 0 0 0 0 0 0 -1.6884 1.5011 3.2473 C 0 0 0 0 0 0 -1.0438 0.9989 2.1000 C 0 0 0 0 0 0 -2.7841 3.3463 4.5035 C 0 0 0 0 0 0 -2.7517 4.5285 5.1899 C 0 0 0 0 0 0 -3.6768 4.3881 6.2615 C 0 0 0 0 0 0 -4.2237 3.1785 6.2285 N 0 0 0 0 0 0 -3.6540 2.5103 5.1337 O 0 0 0 0 0 0 -4.0825 5.3340 7.3055 C 0 0 0 0 0 0 -5.4300 5.7536 7.3496 C 0 0 0 0 0 0 -5.8663 6.6707 8.3255 C 0 0 0 0 0 0 -4.9539 7.1743 9.2709 C 0 0 0 0 0 0 -3.6100 6.7552 9.2405 C 0 0 0 0 0 0 -3.1697 5.8366 8.2660 C 0 0 0 0 0 0 -1.5144 5.3334 8.2996 Cl 0 0 0 0 0 0 -1.9588 5.7554 4.8769 C 0 0 0 0 0 0 -2.4388 6.8737 5.0460 O 0 0 0 0 0 0 -0.6942 5.5578 4.4909 N 0 0 0 0 0 0 0.2903 6.6152 4.3151 C 0 0 0 0 0 0 1.0227 6.8530 5.6401 C 0 0 0 0 0 0 1.7514 5.6837 5.9623 O 0 0 0 0 0 0 1.8572 1.9587 0.3362 H 0 0 0 0 0 0 1.7156 1.5891 -1.3777 H 0 0 0 0 0 0 1.0294 3.0791 -0.7407 H 0 0 0 0 0 0 0.1208 0.2420 -0.0608 H 0 0 0 0 0 0 -0.5700 0.8644 -2.3474 H 0 0 0 0 0 0 -1.9681 0.7460 -1.2865 H 0 0 0 0 0 0 -1.3444 2.3264 -1.7476 H 0 0 0 0 0 0 -1.1187 3.8231 0.1798 H 0 0 0 0 0 0 -2.2547 4.6948 2.1884 H 0 0 0 0 0 0 -1.8503 0.8506 4.0954 H 0 0 0 0 0 0 -0.7193 -0.0316 2.0840 H 0 0 0 0 0 0 -6.1296 5.3666 6.6225 H 0 0 0 0 0 0 -6.8997 6.9868 8.3464 H 0 0 0 0 0 0 -5.2843 7.8785 10.0210 H 0 0 0 0 0 0 -2.9112 7.1356 9.9707 H 0 0 0 0 0 0 -0.3317 4.6164 4.4728 H 0 0 0 0 0 0 0.9940 6.3242 3.5345 H 0 0 0 0 0 0 -0.1881 7.5361 3.9758 H 0 0 0 0 0 0 1.7105 7.6951 5.5509 H 0 0 0 0 0 0 0.3185 7.0931 6.4391 H 0 0 0 0 0 0 2.0524 5.7512 6.8570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02482034 > -2.07123 > 7.16292e-05 > 1 > ZINC02482034-2346 $$$$ ZINC02482114 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.5655 2.0573 -4.2671 C 0 0 0 0 0 0 -1.7644 1.1260 -4.9550 C 0 0 0 0 0 0 -1.3592 -0.0611 -4.3148 C 0 0 0 0 0 0 -1.7503 -0.3212 -2.9864 C 0 0 0 0 0 0 -2.5421 0.6193 -2.2877 C 0 0 0 0 0 0 -2.9517 1.8031 -2.9364 C 0 0 0 0 0 0 -2.9271 0.4012 -0.8942 C 0 0 0 0 0 0 -2.2065 0.6716 0.3017 C 0 0 0 0 0 0 -3.0418 0.3307 1.3323 C 0 0 0 0 0 0 -4.2007 -0.1408 0.7886 O 0 0 0 0 0 0 -4.1245 -0.0870 -0.6111 N 0 0 0 0 0 0 -2.9627 0.3363 2.7957 C 0 0 0 0 0 0 -4.0448 -0.0795 3.6373 C 0 0 0 0 0 0 -3.7734 -0.0114 4.9788 C 0 0 0 0 0 0 -2.1659 0.5712 5.2712 S 0 0 0 0 0 0 -1.8814 0.7122 3.5592 C 0 0 0 0 0 0 -0.8517 1.2953 0.3831 C 0 0 0 0 0 0 -0.6353 2.2496 1.1248 O 0 0 0 0 0 0 0.0933 0.7526 -0.3911 N 0 0 0 0 0 0 1.4387 1.2839 -0.5407 C 0 0 0 0 0 0 2.3839 0.1800 -1.0200 C 0 0 0 0 0 0 1.8373 -0.4265 -2.1823 O 0 0 0 0 0 0 2.7315 -1.3613 -2.7697 C 0 0 0 0 0 0 2.0827 -2.0070 -4.0014 C 0 0 0 0 0 0 2.1739 -1.1399 -5.1154 O 0 0 0 0 0 0 -1.2372 -1.7887 -2.2287 Cl 0 0 0 0 0 0 -2.8789 2.9687 -4.7567 H 0 0 0 0 0 0 -1.4581 1.3219 -5.9726 H 0 0 0 0 0 0 -0.7392 -0.7712 -4.8411 H 0 0 0 0 0 0 -3.5606 2.5196 -2.4034 H 0 0 0 0 0 0 -4.9859 -0.4146 3.2240 H 0 0 0 0 0 0 -4.4172 -0.2646 5.8092 H 0 0 0 0 0 0 -0.9243 1.0813 3.2227 H 0 0 0 0 0 0 -0.1185 -0.0565 -0.9593 H 0 0 0 0 0 0 1.4131 2.0975 -1.2668 H 0 0 0 0 0 0 1.8034 1.7032 0.3989 H 0 0 0 0 0 0 3.3642 0.6096 -1.2338 H 0 0 0 0 0 0 2.5181 -0.5695 -0.2382 H 0 0 0 0 0 0 3.6796 -0.8909 -3.0365 H 0 0 0 0 0 0 2.9523 -2.1396 -2.0373 H 0 0 0 0 0 0 2.6137 -2.9270 -4.2489 H 0 0 0 0 0 0 1.0468 -2.2811 -3.8056 H 0 0 0 0 0 0 1.8220 -1.5783 -5.8749 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02482114 > 0.86562 > 8.88924e-05 > 1 > ZINC02482114-2347 $$$$ ZINC02484135 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.4090 -0.0579 6.0065 C 0 0 0 0 0 0 2.3277 -1.4382 5.7104 C 0 0 0 0 0 0 2.0164 -1.8638 4.4020 C 0 0 0 0 0 0 1.7938 -0.8847 3.4203 C 0 0 0 0 0 0 1.8677 0.5014 3.6862 C 0 0 0 0 0 0 2.1803 0.9092 5.0004 C 0 0 0 0 0 0 1.6019 1.2087 2.5321 N 0 0 0 0 0 0 1.3835 0.2373 1.6344 C 0 0 0 0 0 0 1.4789 -1.0498 2.0869 O 0 0 0 0 0 0 0.9840 0.4281 -0.0640 S 0 0 0 0 0 0 1.0668 2.2467 -0.1564 C 0 0 0 0 0 0 0.7522 2.8201 -1.5356 C 0 0 0 0 0 0 1.2653 3.8865 -1.8669 O 0 0 0 0 0 0 -0.0846 2.0987 -2.3016 N 0 0 0 0 0 0 -0.5755 2.3490 -3.5470 C 0 0 0 0 0 0 -1.3067 1.4521 -4.3175 C 0 0 0 0 0 0 -1.7189 2.0304 -5.5619 C 0 0 0 0 0 0 -1.2964 3.2952 -5.7349 C 0 0 0 0 0 0 -0.3849 3.8914 -4.3943 S 0 0 0 0 0 0 -1.7158 3.9410 -6.9913 C 0 0 0 0 0 0 -2.6860 2.8886 -7.5849 C 0 0 0 0 0 0 -2.5368 1.5949 -6.7326 C 0 0 0 0 0 0 -1.6540 0.0668 -3.8700 C 0 0 0 0 0 0 -1.7932 -0.2498 -2.6931 O 0 0 0 0 0 0 -1.7238 -0.8450 -4.8315 N 0 0 0 0 0 0 2.6483 0.2612 7.0123 H 0 0 0 0 0 0 2.5048 -2.1685 6.4894 H 0 0 0 0 0 0 1.9485 -2.9117 4.1510 H 0 0 0 0 0 0 2.2419 1.9635 5.2239 H 0 0 0 0 0 0 2.0653 2.5716 0.1386 H 0 0 0 0 0 0 0.3662 2.6778 0.5591 H 0 0 0 0 0 0 -0.3817 1.2208 -1.8892 H 0 0 0 0 0 0 -2.2041 4.8992 -6.8094 H 0 0 0 0 0 0 -0.8546 4.1053 -7.6398 H 0 0 0 0 0 0 -3.7062 3.2601 -7.4787 H 0 0 0 0 0 0 -2.5183 2.7159 -8.6483 H 0 0 0 0 0 0 -3.5079 1.2013 -6.4296 H 0 0 0 0 0 0 -2.0194 0.8234 -7.3028 H 0 0 0 0 0 0 -1.5331 -0.5765 -5.7815 H 0 0 0 0 0 0 -1.9135 -1.7978 -4.5677 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02484135 > -9.61623 > 0.000134836 > 1 > ZINC02484135-2348 $$$$ ZINC02484253 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.3405 4.0909 0.6541 C 0 0 0 0 0 0 -2.9565 3.5291 0.5890 C 0 0 0 0 0 0 -2.4569 2.3444 0.0844 C 0 0 0 0 0 0 -1.0372 2.3908 0.3279 C 0 0 0 0 0 0 0.0859 1.5583 0.1039 C 0 0 0 0 0 0 1.3930 1.9603 0.4621 C 0 0 0 0 0 0 1.5934 3.2055 1.0983 C 0 0 0 0 0 0 0.4966 4.0513 1.3515 C 0 0 0 0 0 0 -0.7848 3.6320 0.9610 C 0 0 0 0 0 0 -1.9675 4.3184 1.1174 O 0 0 0 0 0 0 2.4545 1.1748 0.2110 N 0 0 0 0 0 0 2.6931 0.0311 -1.0615 S 0 0 0 0 0 0 4.1481 -0.1649 -1.1172 O 0 0 0 0 0 0 1.7719 -1.0823 -0.7889 O 0 0 0 0 0 0 2.1585 0.9179 -2.5255 C 0 0 0 0 0 0 0.8943 0.6518 -3.0897 C 0 0 0 0 0 0 0.4709 1.3745 -4.2236 C 0 0 0 0 0 0 1.3121 2.3539 -4.7894 C 0 0 0 0 0 0 2.5777 2.6129 -4.2247 C 0 0 0 0 0 0 3.0033 1.8941 -3.0887 C 0 0 0 0 0 0 0.7913 3.2373 -6.1747 Cl 0 0 0 0 0 0 -3.2579 1.3083 -0.5528 C 0 0 0 0 0 0 -4.4837 1.3357 -0.6626 O 0 0 0 0 0 0 -2.4985 0.3017 -1.0334 O 0 0 0 0 0 0 -3.0808 -0.8374 -1.6529 C 0 0 0 0 0 0 -3.1426 -0.6209 -3.1719 C 0 0 0 0 0 0 -2.2202 -2.0514 -1.2812 C 0 0 0 0 0 0 -4.9953 3.4380 1.2314 H 0 0 0 0 0 0 -4.3496 5.0749 1.1234 H 0 0 0 0 0 0 -4.7642 4.1917 -0.3452 H 0 0 0 0 0 0 -0.0806 0.5895 -0.3399 H 0 0 0 0 0 0 2.5840 3.5260 1.3899 H 0 0 0 0 0 0 0.6257 5.0078 1.8336 H 0 0 0 0 0 0 3.3170 1.4117 0.6740 H 0 0 0 0 0 0 0.2560 -0.0987 -2.6470 H 0 0 0 0 0 0 -0.4981 1.1811 -4.6600 H 0 0 0 0 0 0 3.2190 3.3637 -4.6633 H 0 0 0 0 0 0 3.9694 2.0836 -2.6437 H 0 0 0 0 0 0 -4.0890 -1.0067 -1.2708 H 0 0 0 0 0 0 -3.7581 0.2448 -3.4186 H 0 0 0 0 0 0 -2.1504 -0.4571 -3.5915 H 0 0 0 0 0 0 -3.5788 -1.4859 -3.6719 H 0 0 0 0 0 0 -2.1940 -2.1931 -0.2004 H 0 0 0 0 0 0 -2.6170 -2.9654 -1.7233 H 0 0 0 0 0 0 -1.1910 -1.9333 -1.6223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02484253 > -19.3458 > 9.21706e-05 > 1 > ZINC02484253-2349 $$$$ ZINC02491945 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.2902 0.3845 0.6929 C 0 0 0 0 0 0 -4.0011 -0.2717 1.2280 C 0 0 0 0 0 0 -2.8016 0.6957 1.2514 C 0 0 0 0 0 0 -2.3764 1.1527 -0.1590 C 0 0 2 0 0 0 -3.1176 1.8774 -0.4945 H 0 0 0 0 0 0 -2.4997 0.0142 -1.1703 C 0 0 0 0 0 0 -1.9973 0.1771 -2.4811 C 0 0 0 0 0 0 -2.0730 -0.8723 -3.4191 C 0 0 0 0 0 0 -2.6934 -2.0856 -3.0478 C 0 0 0 0 0 0 -3.2207 -2.2434 -1.7518 C 0 0 0 0 0 0 -3.1408 -1.1976 -0.8128 C 0 0 0 0 0 0 -3.6884 -1.4115 0.4326 O 0 0 0 0 0 0 -1.5242 -0.6767 -4.7999 C 0 0 0 0 0 0 -1.5872 0.3979 -5.3843 O 0 0 0 0 0 0 -0.9064 -1.7240 -5.3294 N 0 0 0 0 0 0 -1.0538 1.8214 -0.1078 N 0 0 0 0 0 0 -1.1387 3.2860 0.0575 C 0 0 0 0 0 0 -1.4533 4.0339 -1.2537 C 0 0 0 0 0 0 -1.5606 5.5483 -1.0454 C 0 0 0 0 0 0 -1.8677 6.1521 -2.2886 O 0 0 0 0 0 0 -1.9786 7.5624 -2.2022 C 0 0 0 0 0 0 0.1245 1.1357 -0.1052 C 0 0 0 0 0 0 0.2067 -0.0753 0.0995 O 0 0 0 0 0 0 1.3954 1.9043 -0.3170 C 0 0 0 0 0 0 2.2869 2.0883 0.7628 C 0 0 0 0 0 0 3.4851 2.8070 0.5813 C 0 0 0 0 0 0 3.8035 3.3330 -0.6856 C 0 0 0 0 0 0 2.9298 3.1285 -1.7713 C 0 0 0 0 0 0 1.7327 2.4087 -1.5927 C 0 0 0 0 0 0 0.9251 2.1956 -2.6584 F 0 0 0 0 0 0 -4.2563 -0.8227 2.6391 C 0 0 0 0 0 0 -6.1220 -0.3199 0.7143 H 0 0 0 0 0 0 -5.5736 1.2492 1.2929 H 0 0 0 0 0 0 -5.1863 0.7179 -0.3394 H 0 0 0 0 0 0 -1.9679 0.1672 1.7162 H 0 0 0 0 0 0 -3.0070 1.5571 1.8871 H 0 0 0 0 0 0 -1.5307 1.1081 -2.7729 H 0 0 0 0 0 0 -2.7869 -2.8944 -3.7569 H 0 0 0 0 0 0 -3.7026 -3.1691 -1.4741 H 0 0 0 0 0 0 -0.8044 -2.5628 -4.7839 H 0 0 0 0 0 0 -0.4903 -1.6159 -6.2389 H 0 0 0 0 0 0 -1.9211 3.5047 0.7853 H 0 0 0 0 0 0 -0.2326 3.6949 0.5060 H 0 0 0 0 0 0 -0.6838 3.8417 -1.9985 H 0 0 0 0 0 0 -2.3853 3.6718 -1.6881 H 0 0 0 0 0 0 -2.3409 5.7752 -0.3170 H 0 0 0 0 0 0 -0.6192 5.9425 -0.6589 H 0 0 0 0 0 0 -2.2158 7.9716 -3.1844 H 0 0 0 0 0 0 -2.7739 7.8553 -1.5155 H 0 0 0 0 0 0 -1.0430 8.0128 -1.8681 H 0 0 0 0 0 0 2.0476 1.6756 1.7328 H 0 0 0 0 0 0 4.1622 2.9490 1.4120 H 0 0 0 0 0 0 4.7234 3.8813 -0.8293 H 0 0 0 0 0 0 3.1778 3.5141 -2.7493 H 0 0 0 0 0 0 -3.3771 -1.3403 3.0244 H 0 0 0 0 0 0 -4.5085 -0.0268 3.3400 H 0 0 0 0 0 0 -5.0783 -1.5391 2.6390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02491945 > 4_R_16_6_3_5 > -3.12331 > 6.05423e-05 > 1 > 4_R_16_6_3_5 > 4_R_16_6_3_5 > ZINC02491945-2350 $$$$ ZINC02497190 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.8310 8.9208 3.8094 C 0 0 0 0 0 0 -2.8897 7.7631 4.0867 C 0 0 0 0 0 0 -3.2273 6.8037 5.0667 C 0 0 0 0 0 0 -2.3583 5.7259 5.3232 C 0 0 0 0 0 0 -1.1471 5.5981 4.6162 C 0 0 0 0 0 0 -0.8105 6.5519 3.6360 C 0 0 0 0 0 0 -1.6768 7.6314 3.3690 C 0 0 0 0 0 0 -1.2370 8.7796 2.1564 Cl 0 0 0 0 0 0 -2.8275 4.4915 6.5372 S 0 0 0 0 0 0 -3.4636 5.1579 7.6820 O 0 0 0 0 0 0 -1.7406 3.5191 6.7185 O 0 0 0 0 0 0 -4.1119 3.6272 5.7792 N 0 0 0 0 0 0 -4.2365 3.2108 4.5030 C 0 0 0 0 0 0 -3.0789 2.9467 3.7291 C 0 0 0 0 0 0 -3.1963 2.5490 2.3786 C 0 0 0 0 0 0 -2.1912 2.2708 1.4113 C 0 0 0 0 0 0 -2.9366 1.9237 0.2990 C 0 0 0 0 0 0 -4.3046 1.9752 0.5332 O 0 0 0 0 0 0 -4.4758 2.3787 1.8444 C 0 0 0 0 0 0 -5.6486 2.6050 2.5809 C 0 0 0 0 0 0 -5.5306 3.0325 3.9308 C 0 0 0 0 0 0 -6.7173 3.2755 4.6666 C 0 0 0 0 0 0 -7.9814 3.0899 4.0718 C 0 0 0 0 0 0 -8.0807 2.6614 2.7349 C 0 0 0 0 0 0 -6.9132 2.4197 1.9877 C 0 0 0 0 0 0 -2.5814 1.5261 -1.0971 C 0 0 0 0 0 0 -0.7201 2.3931 1.5808 C 0 0 0 0 0 0 -0.2061 2.9896 2.5255 O 0 0 0 0 0 0 0.1742 1.7451 0.5327 C 0 0 0 0 0 0 -3.3258 9.8708 3.9870 H 0 0 0 0 0 0 -4.1636 8.8983 2.7711 H 0 0 0 0 0 0 -4.7135 8.8830 4.4483 H 0 0 0 0 0 0 -4.1491 6.8759 5.6254 H 0 0 0 0 0 0 -0.4903 4.7627 4.8149 H 0 0 0 0 0 0 0.1122 6.4502 3.0833 H 0 0 0 0 0 0 -4.9480 3.6110 6.3365 H 0 0 0 0 0 0 -2.0977 3.0403 4.1676 H 0 0 0 0 0 0 -6.6830 3.6068 5.6928 H 0 0 0 0 0 0 -8.8790 3.2767 4.6441 H 0 0 0 0 0 0 -9.0513 2.5196 2.2816 H 0 0 0 0 0 0 -6.9864 2.0938 0.9598 H 0 0 0 0 0 0 -2.0487 0.5755 -1.1093 H 0 0 0 0 0 0 -3.4759 1.4103 -1.7102 H 0 0 0 0 0 0 -1.9539 2.2807 -1.5708 H 0 0 0 0 0 0 1.2064 1.7293 0.8821 H 0 0 0 0 0 0 0.1356 2.3076 -0.3990 H 0 0 0 0 0 0 -0.1399 0.7188 0.3465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02497190 > 5.07168 > 0.000101587 > 1 > ZINC02497190-2351 $$$$ ZINC02497443 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1004 3.2608 1.6947 C 0 0 0 0 0 0 -1.1952 2.9206 0.4973 C 0 0 0 0 0 0 -0.8984 4.1836 -0.3283 C 0 0 0 0 0 0 0.1118 2.2128 0.9197 C 0 0 0 0 0 0 -0.0971 0.8168 1.4138 C 0 0 0 0 0 0 -0.2129 -0.2536 0.5718 N 0 0 0 0 0 0 -0.4214 -1.2301 1.4464 C 0 0 0 0 0 0 -0.4352 -0.7861 2.7016 N 0 0 0 0 0 0 -0.5787 -1.3369 3.5353 H 0 0 0 0 0 0 -0.2326 0.5498 2.7116 N 0 0 0 0 0 0 -0.6617 -2.9272 1.0599 S 0 0 0 0 0 0 -0.5492 -2.8166 -0.7608 C 0 0 0 0 0 0 -0.7193 -4.1433 -1.5015 C 0 0 0 0 0 0 -0.6621 -4.1510 -2.7285 O 0 0 0 0 0 0 -0.9240 -5.2335 -0.7481 N 0 0 0 0 0 0 -1.1094 -6.5660 -1.1656 C 0 0 0 0 0 0 -1.3025 -7.5005 -0.2358 N 0 0 0 0 0 0 -1.4721 -8.7864 -0.7726 C 0 0 0 0 0 0 -1.4005 -8.7785 -2.1478 C 0 0 0 0 0 0 -1.1212 -7.1900 -2.8091 S 0 0 0 0 0 0 -1.6923 -9.9358 0.1199 C 0 0 0 0 0 0 -1.6335 -11.2556 -0.3838 C 0 0 0 0 0 0 -1.8488 -12.3599 0.4645 C 0 0 0 0 0 0 -2.1274 -12.1569 1.8289 C 0 0 0 0 0 0 -2.1896 -10.8485 2.3430 C 0 0 0 0 0 0 -1.9735 -9.7459 1.4931 C 0 0 0 0 0 0 -1.6007 3.9316 2.3943 H 0 0 0 0 0 0 -3.0210 3.7457 1.3685 H 0 0 0 0 0 0 -2.3864 2.3639 2.2452 H 0 0 0 0 0 0 -1.7422 2.2368 -0.1542 H 0 0 0 0 0 0 -0.3108 3.9471 -1.2161 H 0 0 0 0 0 0 -1.8198 4.6588 -0.6669 H 0 0 0 0 0 0 -0.3408 4.9182 0.2539 H 0 0 0 0 0 0 0.6287 2.7927 1.6851 H 0 0 0 0 0 0 0.7934 2.1604 0.0701 H 0 0 0 0 0 0 -1.3094 -2.1242 -1.1241 H 0 0 0 0 0 0 0.4192 -2.3960 -1.0340 H 0 0 0 0 0 0 -0.9476 -5.0774 0.2477 H 0 0 0 0 0 0 -1.5003 -9.6143 -2.8211 H 0 0 0 0 0 0 -1.4162 -11.4342 -1.4256 H 0 0 0 0 0 0 -1.7990 -13.3636 0.0679 H 0 0 0 0 0 0 -2.2926 -13.0032 2.4803 H 0 0 0 0 0 0 -2.4035 -10.6882 3.3898 H 0 0 0 0 0 0 -2.0271 -8.7478 1.9028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02497443 > -29.1825 > 7.58541e-05 > 1 > ZINC02497443-2352 $$$$ ZINC02498407 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -10.8516 4.8212 -0.9391 C 0 0 0 0 0 0 -9.7919 3.9849 -0.5094 O 0 0 0 0 0 0 -9.3919 2.9841 -1.3046 C 0 0 0 0 0 0 -9.8808 2.7165 -2.4034 O 0 0 0 0 0 0 -8.2442 2.1868 -0.6885 C 0 0 0 0 0 0 -7.6073 0.8857 -1.7915 S 0 0 0 0 0 0 -6.3238 0.2771 -0.7507 C 0 0 0 0 0 0 -6.1415 0.6151 0.5326 N 0 0 0 0 0 0 -5.0323 -0.1011 0.9694 N 0 0 0 0 0 0 -4.6206 -0.8173 -0.0842 C 0 0 0 0 0 0 -5.4105 -0.6185 -1.1508 N 0 0 0 0 0 0 -5.3099 -1.2237 -2.4194 C 0 0 0 0 0 0 -4.5373 -0.6216 -3.4336 C 0 0 0 0 0 0 -4.4298 -1.2381 -4.6951 C 0 0 0 0 0 0 -5.0954 -2.4544 -4.9450 C 0 0 0 0 0 0 -5.8700 -3.0549 -3.9329 C 0 0 0 0 0 0 -5.9775 -2.4410 -2.6697 C 0 0 0 0 0 0 -3.4344 -1.7433 -0.0553 C 0 0 0 0 0 0 -2.1981 -1.0164 0.2341 N 0 0 0 0 0 0 -1.7890 0.1214 -0.3436 C 0 0 0 0 0 0 -2.3115 0.5744 -1.3589 O 0 0 0 0 0 0 -0.6102 0.7917 0.2463 C 0 0 0 0 0 0 0.2105 1.7530 -0.2852 C 0 0 0 0 0 0 1.2411 2.1720 0.6086 C 0 0 0 0 0 0 1.1888 1.5305 1.8191 C 0 0 0 0 0 0 -0.1374 0.4000 1.8872 S 0 0 0 0 0 0 -11.7634 4.2433 -1.0960 H 0 0 0 0 0 0 -11.0550 5.5815 -0.1853 H 0 0 0 0 0 0 -10.5949 5.3251 -1.8719 H 0 0 0 0 0 0 -8.5898 1.7340 0.2407 H 0 0 0 0 0 0 -7.4336 2.8707 -0.4366 H 0 0 0 0 0 0 -4.0257 0.3124 -3.2464 H 0 0 0 0 0 0 -3.8376 -0.7741 -5.4706 H 0 0 0 0 0 0 -5.0152 -2.9237 -5.9152 H 0 0 0 0 0 0 -6.3858 -3.9841 -4.1276 H 0 0 0 0 0 0 -6.5782 -2.9017 -1.8987 H 0 0 0 0 0 0 -3.3272 -2.2656 -1.0060 H 0 0 0 0 0 0 -3.5993 -2.4985 0.7127 H 0 0 0 0 0 0 -1.6921 -1.2997 1.0570 H 0 0 0 0 0 0 0.0963 2.1614 -1.2793 H 0 0 0 0 0 0 1.9694 2.9224 0.3350 H 0 0 0 0 0 0 1.8368 1.6578 2.6750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02498407 > -13.2189 > 0.000116462 > 1 > ZINC02498407-2353 $$$$ ZINC02499489 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0045 0.4990 -2.3865 C 0 0 0 0 0 0 0.1515 -0.1987 -1.3021 C 0 0 2 0 0 0 0.6379 -1.1655 -1.1618 H 0 0 0 0 0 0 -1.3125 -0.4956 -1.7284 C 0 0 2 0 0 0 -1.9166 -0.7367 -0.8519 H 0 0 0 0 0 0 -1.3929 -1.7108 -2.6486 C 0 0 0 0 0 0 -1.6346 -1.5868 -4.0372 C 0 0 0 0 0 0 -1.6932 -2.7333 -4.8541 C 0 0 0 0 0 0 -1.5126 -4.0113 -4.2919 C 0 0 0 0 0 0 -1.2763 -4.1433 -2.9106 C 0 0 0 0 0 0 -1.2186 -2.9977 -2.0940 C 0 0 0 0 0 0 -1.8678 0.6683 -2.3145 O 0 0 0 0 0 0 0.2133 0.4592 0.0142 N 0 0 0 0 0 0 0.0878 1.9164 0.0248 C 0 0 0 0 0 0 0.1784 -0.2531 1.1709 C 0 0 0 0 0 0 0.5263 0.3373 2.4064 C 0 0 0 0 0 0 0.4638 -0.4344 3.5792 C 0 0 0 0 0 0 0.0555 -1.7741 3.4735 C 0 0 0 0 0 0 -0.2688 -2.2947 2.2014 C 0 0 0 0 0 0 -0.2053 -1.5462 1.0894 N 0 0 0 0 0 0 -0.6756 -3.6289 2.0516 N 0 0 0 0 0 0 -0.7559 -4.3752 3.0895 C 0 0 0 0 0 0 -0.4418 -3.9095 4.5145 C 0 0 0 0 0 0 -0.0445 -2.6272 4.5998 N 0 0 0 0 0 0 -0.5552 -4.6342 5.4987 O 0 0 0 0 0 0 -1.1978 -5.8224 2.9324 C 0 0 0 0 0 0 -2.7075 -5.9969 3.1489 C 0 0 0 0 0 0 -3.2111 -7.7227 2.9078 S 0 0 0 0 0 0 -4.9888 -7.5771 3.2291 C 0 0 0 0 0 0 2.0369 0.6033 -2.0527 H 0 0 0 0 0 0 1.0212 -0.0973 -3.2992 H 0 0 0 0 0 0 0.6408 1.4908 -2.6508 H 0 0 0 0 0 0 -1.7855 -0.6181 -4.4888 H 0 0 0 0 0 0 -1.8814 -2.6323 -5.9131 H 0 0 0 0 0 0 -1.5595 -4.8902 -4.9184 H 0 0 0 0 0 0 -1.1406 -5.1224 -2.4744 H 0 0 0 0 0 0 -1.0367 -3.1065 -1.0328 H 0 0 0 0 0 0 -1.3015 0.9080 -3.0291 H 0 0 0 0 0 0 1.0713 2.3810 0.0944 H 0 0 0 0 0 0 -0.4090 2.2923 -0.8684 H 0 0 0 0 0 0 -0.5140 2.2516 0.8700 H 0 0 0 0 0 0 0.8507 1.3641 2.4713 H 0 0 0 0 0 0 0.7254 -0.0025 4.5338 H 0 0 0 0 0 0 0.1771 -2.2659 5.5131 H 0 0 0 0 0 0 -0.9277 -6.1681 1.9340 H 0 0 0 0 0 0 -0.6437 -6.4529 3.6292 H 0 0 0 0 0 0 -2.9861 -5.6885 4.1578 H 0 0 0 0 0 0 -3.2647 -5.3686 2.4520 H 0 0 0 0 0 0 -5.4512 -6.8882 2.5220 H 0 0 0 0 0 0 -5.4694 -8.5502 3.1255 H 0 0 0 0 0 0 -5.1668 -7.2117 4.2407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02499489 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > -34.6989 > 4.6305e-05 > 1 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > ZINC02499489-2354 $$$$ ZINC02499498 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1354 0.5001 -2.3411 C 0 0 0 0 0 0 0.2461 -0.1473 -1.2548 C 0 0 2 0 0 0 0.7662 -1.0716 -0.9975 H 0 0 0 0 0 0 -1.1707 -0.5560 -1.7438 C 0 0 2 0 0 0 -1.8240 -0.7435 -0.8898 H 0 0 0 0 0 0 -1.1323 -1.8553 -2.5446 C 0 0 0 0 0 0 -1.2858 -1.8753 -3.9511 C 0 0 0 0 0 0 -1.2341 -3.0948 -4.6549 C 0 0 0 0 0 0 -1.0303 -4.3029 -3.9613 C 0 0 0 0 0 0 -0.8816 -4.2920 -2.5617 C 0 0 0 0 0 0 -0.9345 -3.0734 -1.8581 C 0 0 0 0 0 0 -1.7343 0.5182 -2.4753 O 0 0 0 0 0 0 0.1919 0.6222 -0.0005 N 0 0 0 0 0 0 0.0046 2.0671 -0.1231 C 0 0 0 0 0 0 0.1210 0.0088 1.2091 C 0 0 0 0 0 0 0.4130 0.7059 2.4024 C 0 0 0 0 0 0 0.3243 0.0308 3.6319 C 0 0 0 0 0 0 -0.0568 -1.3212 3.6229 C 0 0 0 0 0 0 -0.3319 -1.9482 2.3877 C 0 0 0 0 0 0 -0.2400 -1.2930 1.2206 N 0 0 0 0 0 0 -0.7164 -3.2950 2.3326 N 0 0 0 0 0 0 -0.8096 -3.9600 3.4238 C 0 0 0 0 0 0 -0.5340 -3.3813 4.8154 C 0 0 0 0 0 0 -0.1730 -2.0850 4.8102 N 0 0 0 0 0 0 -0.6360 -4.0350 5.8504 O 0 0 0 0 0 0 -1.2148 -5.4257 3.3651 C 0 0 0 0 0 0 -0.0338 -6.3637 3.1700 C 0 0 0 0 0 0 0.4668 -6.6155 1.8740 C 0 0 0 0 0 0 1.5633 -7.4818 1.6957 C 0 0 0 0 0 0 2.1627 -8.0996 2.8093 C 0 0 0 0 0 0 1.6670 -7.8503 4.1028 C 0 0 0 0 0 0 0.5709 -6.9841 4.2847 C 0 0 0 0 0 0 3.2162 -8.9314 2.6366 F 0 0 0 0 0 0 0.7459 1.4485 -2.7083 H 0 0 0 0 0 0 2.1388 0.6817 -1.9560 H 0 0 0 0 0 0 1.2362 -0.1668 -3.1978 H 0 0 0 0 0 0 -1.4522 -0.9627 -4.5030 H 0 0 0 0 0 0 -1.3552 -3.1036 -5.7284 H 0 0 0 0 0 0 -0.9923 -5.2375 -4.5019 H 0 0 0 0 0 0 -0.7282 -5.2172 -2.0256 H 0 0 0 0 0 0 -0.8197 -3.0718 -0.7821 H 0 0 0 0 0 0 -1.1281 0.7218 -3.1681 H 0 0 0 0 0 0 0.9647 2.5800 -0.0689 H 0 0 0 0 0 0 -0.4792 2.3374 -1.0608 H 0 0 0 0 0 0 -0.6366 2.4485 0.6722 H 0 0 0 0 0 0 0.7180 1.7408 2.3913 H 0 0 0 0 0 0 0.5474 0.5434 4.5558 H 0 0 0 0 0 0 0.0234 -1.6500 5.6968 H 0 0 0 0 0 0 -1.7617 -5.7023 4.2675 H 0 0 0 0 0 0 -1.9184 -5.5660 2.5438 H 0 0 0 0 0 0 0.0173 -6.1395 1.0136 H 0 0 0 0 0 0 1.9498 -7.6738 0.7059 H 0 0 0 0 0 0 2.1323 -8.3247 4.9541 H 0 0 0 0 0 0 0.2016 -6.7939 5.2832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02499498 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > -28.1206 > 6.93439e-05 > 1 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > ZINC02499498-2355 $$$$ ZINC02499517 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.3119 5.2365 -3.5567 C 0 0 0 0 0 0 -7.0703 5.0522 -1.7692 S 0 0 0 0 0 0 -5.4987 4.1506 -1.7443 C 0 0 0 0 0 0 -5.0999 3.7876 -0.3059 C 0 0 0 0 0 0 -3.7399 3.1114 -0.2210 C 0 0 0 0 0 0 -3.6971 1.6178 -0.5643 C 0 0 0 0 0 0 -2.4779 1.0559 -0.4557 N 0 0 0 0 0 0 -1.3219 1.7762 -0.0675 C 0 0 0 0 0 0 -0.0509 1.1781 0.0441 C 0 0 0 0 0 0 1.0438 1.9770 0.4406 C 0 0 0 0 0 0 0.8531 3.3536 0.7166 C 0 0 0 0 0 0 -1.4722 3.1526 0.2151 C 0 0 0 0 0 0 -2.7102 3.7973 0.1267 N 0 0 0 0 0 0 1.8601 4.1770 1.1054 N 0 0 0 0 0 0 2.9413 3.7390 1.9945 C 0 0 0 0 0 0 4.3196 4.2658 1.5498 C 0 0 0 0 0 0 4.3276 5.8009 1.3908 C 0 0 0 0 0 0 3.1632 6.2101 0.4707 C 0 0 0 0 0 0 1.8127 5.6340 0.9375 C 0 0 0 0 0 0 5.6697 6.3746 0.8726 C 0 0 0 0 0 0 6.8906 5.8927 1.6411 C 0 0 0 0 0 0 7.3193 6.5880 2.7927 C 0 0 0 0 0 0 8.4452 6.1418 3.5110 C 0 0 0 0 0 0 9.1522 5.0040 3.0782 C 0 0 0 0 0 0 8.7373 4.3156 1.9223 C 0 0 0 0 0 0 7.6115 4.7603 1.2026 C 0 0 0 0 0 0 4.0837 6.3739 2.6578 O 0 0 0 0 0 0 -4.6813 0.9822 -0.9217 O 0 0 0 0 0 0 -7.3737 4.2607 -4.0389 H 0 0 0 0 0 0 -8.2391 5.7749 -3.7551 H 0 0 0 0 0 0 -6.4889 5.7960 -4.0015 H 0 0 0 0 0 0 -4.7340 4.7733 -2.2109 H 0 0 0 0 0 0 -5.6026 3.2505 -2.3524 H 0 0 0 0 0 0 -5.8562 3.1356 0.1341 H 0 0 0 0 0 0 -5.0880 4.6890 0.3080 H 0 0 0 0 0 0 0.0902 0.1285 -0.1712 H 0 0 0 0 0 0 2.0213 1.5214 0.5079 H 0 0 0 0 0 0 2.7212 4.1128 2.9960 H 0 0 0 0 0 0 2.9797 2.6554 2.0909 H 0 0 0 0 0 0 4.6001 3.8004 0.6038 H 0 0 0 0 0 0 5.0700 3.9492 2.2760 H 0 0 0 0 0 0 3.3641 5.8696 -0.5463 H 0 0 0 0 0 0 3.0945 7.2980 0.4142 H 0 0 0 0 0 0 1.0496 5.9201 0.2134 H 0 0 0 0 0 0 1.5273 6.0872 1.8884 H 0 0 0 0 0 0 5.8064 6.1000 -0.1746 H 0 0 0 0 0 0 5.6486 7.4662 0.8834 H 0 0 0 0 0 0 6.7978 7.4741 3.1274 H 0 0 0 0 0 0 8.7747 6.6779 4.3901 H 0 0 0 0 0 0 10.0206 4.6667 3.6266 H 0 0 0 0 0 0 9.2906 3.4506 1.5850 H 0 0 0 0 0 0 7.3107 4.2273 0.3123 H 0 0 0 0 0 0 4.8917 6.3405 3.1573 H 0 0 0 0 0 0 -2.4156 0.0732 -0.6719 H 0 0 0 0 0 0 -0.3944 3.8648 0.5860 N 0 3 0 0 0 0 -0.5547 4.8511 0.7972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 6 7 1 0 0 0 6 28 2 0 0 0 7 54 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 14 1 0 0 0 11 55 1 0 0 0 12 55 2 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02499517 > 30.5489 > 8.2672e-05 > 1 > ZINC02499517-2356 $$$$ ZINC02499631 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.9859 8.3505 3.7915 C 0 0 0 0 0 0 6.6192 7.2182 4.5442 C 0 0 0 0 0 0 6.4428 5.9746 3.9065 C 0 0 0 0 0 0 6.6361 5.8586 2.5137 C 0 0 0 0 0 0 6.9974 6.9966 1.7617 C 0 0 0 0 0 0 7.1736 8.2398 2.4001 C 0 0 0 0 0 0 6.4457 4.5211 1.8276 C 0 0 0 0 0 0 4.7103 4.3451 1.3303 S 0 0 0 0 0 0 4.7603 2.6980 0.5496 C 0 0 0 0 0 0 3.4390 2.1774 -0.0064 C 0 0 0 0 0 0 3.5434 0.9509 -0.9194 C 0 0 0 0 0 0 2.3655 0.5148 -1.4096 N 0 0 0 0 0 0 1.1242 1.1276 -1.1068 C 0 0 0 0 0 0 -0.1071 0.6646 -1.6173 C 0 0 0 0 0 0 -1.2932 1.3435 -1.2565 C 0 0 0 0 0 0 -1.2241 2.4711 -0.4041 C 0 0 0 0 0 0 1.1429 2.2477 -0.2457 C 0 0 0 0 0 0 2.3284 2.7492 0.2945 N 0 0 0 0 0 0 -2.3169 3.1618 -0.0026 N 0 0 0 0 0 0 -3.5333 2.5152 0.4820 C 0 0 0 0 0 0 -4.5947 3.6077 0.6244 C 0 0 0 0 0 0 -3.7674 4.8617 0.8683 C 0 0 0 0 0 0 -2.5137 4.6208 0.0194 C 0 0 1 0 0 0 -2.7539 4.9061 -1.0062 H 0 0 0 0 0 0 -1.3073 5.4812 0.4669 C 0 0 0 0 0 0 -0.8013 5.0311 1.7108 O 0 0 0 0 0 0 4.6075 0.4032 -1.1841 O 0 0 0 0 0 0 7.1228 9.3040 4.2812 H 0 0 0 0 0 0 6.4736 7.3043 5.6114 H 0 0 0 0 0 0 6.1575 5.1115 4.4904 H 0 0 0 0 0 0 7.1397 6.9211 0.6934 H 0 0 0 0 0 0 7.4533 9.1095 1.8231 H 0 0 0 0 0 0 6.7242 3.7116 2.5035 H 0 0 0 0 0 0 7.0935 4.4532 0.9528 H 0 0 0 0 0 0 5.1342 1.9783 1.2782 H 0 0 0 0 0 0 5.4937 2.7346 -0.2572 H 0 0 0 0 0 0 -0.1491 -0.1926 -2.2735 H 0 0 0 0 0 0 -2.2403 1.0005 -1.6480 H 0 0 0 0 0 0 -3.8763 1.7195 -0.1792 H 0 0 0 0 0 0 -3.3186 2.0699 1.4550 H 0 0 0 0 0 0 -5.1563 3.7095 -0.3058 H 0 0 0 0 0 0 -5.3082 3.4052 1.4248 H 0 0 0 0 0 0 -4.2930 5.7793 0.6008 H 0 0 0 0 0 0 -3.5049 4.9254 1.9262 H 0 0 0 0 0 0 -0.5123 5.4679 -0.2808 H 0 0 0 0 0 0 -1.6146 6.5244 0.5625 H 0 0 0 0 0 0 -0.2713 5.7177 2.1020 H 0 0 0 0 0 0 2.3983 -0.2915 -2.0137 H 0 0 0 0 0 0 -0.0171 2.8477 0.0599 N 0 3 0 0 0 0 0.0015 3.6328 0.7314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 48 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 17 49 2 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02499631 > 23_S_19_25_22_24 > 51.4623 > 0.00010271 > 1 > 23_S_19_25_22_24 > 23_S_19_25_22_24 > ZINC02499631-2357 $$$$ ZINC02499785 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.4288 0.8524 4.7466 C 0 0 0 0 0 0 9.1610 -0.3095 4.4348 C 0 0 0 0 0 0 8.6355 -1.2521 3.5295 C 0 0 0 0 0 0 7.3738 -1.0373 2.9354 C 0 0 0 0 0 0 6.6458 0.1310 3.2454 C 0 0 0 0 0 0 7.1720 1.0731 4.1508 C 0 0 0 0 0 0 6.8085 -2.0508 1.9611 C 0 0 0 0 0 0 7.3520 -1.6356 0.2810 S 0 0 0 0 0 0 6.5493 -2.9749 -0.6602 C 0 0 0 0 0 0 6.7772 -2.9731 -2.1681 C 0 0 0 0 0 0 6.0371 -4.0684 -2.9421 C 0 0 0 0 0 0 6.2471 -4.0532 -4.2735 N 0 0 0 0 0 0 7.0821 -3.1066 -4.9169 C 0 0 0 0 0 0 7.2960 -3.0974 -6.3112 C 0 0 0 0 0 0 8.1462 -2.1137 -6.8582 C 0 0 0 0 0 0 8.7395 -1.1510 -6.0131 C 0 0 0 0 0 0 7.7176 -2.1379 -4.1058 C 0 0 0 0 0 0 7.5434 -2.1016 -2.7212 N 0 0 0 0 0 0 9.5663 -0.1940 -6.4894 N 0 0 0 0 0 0 10.9591 -0.6159 -6.6769 C 0 0 0 0 0 0 11.7644 0.3090 -7.6010 C 0 0 0 0 0 0 11.6803 1.7567 -7.1184 C 0 0 0 0 0 0 10.2087 2.1700 -7.0731 C 0 0 0 0 0 0 9.3656 1.2362 -6.1709 C 0 0 1 0 0 0 9.7437 1.3582 -5.1548 H 0 0 0 0 0 0 7.8745 1.6851 -6.1405 C 0 0 0 0 0 0 7.1277 1.7614 -7.4889 C 0 0 0 0 0 0 7.0021 0.4873 -8.0910 O 0 0 0 0 0 0 5.3125 -4.8951 -2.4001 O 0 0 0 0 0 0 8.8317 1.5747 5.4420 H 0 0 0 0 0 0 10.1262 -0.4769 4.8906 H 0 0 0 0 0 0 9.2053 -2.1388 3.2923 H 0 0 0 0 0 0 5.6828 0.3099 2.7896 H 0 0 0 0 0 0 6.6119 1.9659 4.3890 H 0 0 0 0 0 0 7.1474 -3.0531 2.2260 H 0 0 0 0 0 0 5.7190 -2.0509 2.0116 H 0 0 0 0 0 0 6.8931 -3.9293 -0.2598 H 0 0 0 0 0 0 5.4762 -2.9266 -0.4707 H 0 0 0 0 0 0 6.8186 -3.8209 -6.9556 H 0 0 0 0 0 0 8.3069 -2.0633 -7.9264 H 0 0 0 0 0 0 11.4380 -0.6587 -5.6973 H 0 0 0 0 0 0 10.9884 -1.6314 -7.0749 H 0 0 0 0 0 0 11.3880 0.2352 -8.6228 H 0 0 0 0 0 0 12.8064 -0.0132 -7.6347 H 0 0 0 0 0 0 12.2369 2.4124 -7.7901 H 0 0 0 0 0 0 12.1367 1.8590 -6.1323 H 0 0 0 0 0 0 9.8251 2.1618 -8.0935 H 0 0 0 0 0 0 10.1291 3.2010 -6.7243 H 0 0 0 0 0 0 7.2977 1.0741 -5.4461 H 0 0 0 0 0 0 7.8453 2.6845 -5.7034 H 0 0 0 0 0 0 6.1251 2.1587 -7.3205 H 0 0 0 0 0 0 7.6113 2.4526 -8.1798 H 0 0 0 0 0 0 6.4721 0.5870 -8.8734 H 0 0 0 0 0 0 5.7738 -4.7595 -4.8149 H 0 0 0 0 0 0 8.5121 -1.2201 -4.6804 N 0 3 0 0 0 0 8.9510 -0.5402 -4.0575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 29 2 0 0 0 12 54 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 19 1 0 0 0 16 55 1 0 0 0 17 55 2 0 0 0 17 18 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02499785 > 24_S_19_26_23_25 > 50.4286 > 0.000104861 > 1 > 24_S_19_26_23_25 > 24_S_19_26_23_25 > ZINC02499785-2358 $$$$ ZINC02499785 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.6670 0.3336 5.2431 C 0 0 0 0 0 0 6.7175 0.9459 4.5329 C 0 0 0 0 0 0 7.4213 0.2209 3.5514 C 0 0 0 0 0 0 7.0784 -1.1204 3.2791 C 0 0 0 0 0 0 6.0215 -1.7290 3.9891 C 0 0 0 0 0 0 5.3184 -1.0031 4.9703 C 0 0 0 0 0 0 7.8335 -1.8986 2.2213 C 0 0 0 0 0 0 7.0698 -1.6023 0.6020 S 0 0 0 0 0 0 8.1095 -2.6588 -0.4436 C 0 0 0 0 0 0 7.6579 -2.5516 -1.8910 C 0 0 0 0 0 0 6.4165 -3.0803 -2.3336 C 0 0 0 0 0 0 6.0401 -3.0020 -3.6289 N 0 0 0 0 0 0 6.8788 -2.3827 -4.4863 C 0 0 0 0 0 0 6.5654 -2.2442 -5.8526 C 0 0 0 0 0 0 7.4637 -1.5882 -6.7178 C 0 0 0 0 0 0 8.6592 -1.0508 -6.1993 C 0 0 0 0 0 0 8.1136 -1.8458 -4.0265 C 0 0 0 0 0 0 8.5113 -1.9323 -2.7418 N 0 0 0 0 0 0 9.5549 -0.4147 -6.9887 N 0 0 0 0 0 0 10.3967 -1.2900 -7.8136 C 0 0 0 0 0 0 11.0337 -0.5798 -9.0166 C 0 0 0 0 0 0 11.7972 0.6639 -8.5638 C 0 0 0 0 0 0 10.8256 1.5907 -7.8326 C 0 0 0 0 0 0 10.1424 0.8955 -6.6296 C 0 0 1 0 0 0 10.9320 0.6672 -5.9122 H 0 0 0 0 0 0 9.1637 1.8715 -5.9104 C 0 0 0 0 0 0 8.0061 2.4617 -6.7433 C 0 0 0 0 0 0 7.0991 1.4573 -7.1534 O 0 0 0 0 0 0 5.5511 -3.6665 -1.4657 O 0 0 0 0 0 0 5.1271 0.8899 5.9961 H 0 0 0 0 0 0 6.9819 1.9727 4.7413 H 0 0 0 0 0 0 8.2225 0.7000 3.0076 H 0 0 0 0 0 0 5.7435 -2.7529 3.7851 H 0 0 0 0 0 0 4.5102 -1.4708 5.5143 H 0 0 0 0 0 0 8.8786 -1.5871 2.2040 H 0 0 0 0 0 0 7.8142 -2.9638 2.4551 H 0 0 0 0 0 0 9.1532 -2.3581 -0.3425 H 0 0 0 0 0 0 8.0354 -3.6958 -0.1135 H 0 0 0 0 0 0 5.6311 -2.6376 -6.2257 H 0 0 0 0 0 0 7.2111 -1.4532 -7.7606 H 0 0 0 0 0 0 11.1819 -1.7045 -7.1794 H 0 0 0 0 0 0 9.8145 -2.1406 -8.1714 H 0 0 0 0 0 0 10.2625 -0.3012 -9.7370 H 0 0 0 0 0 0 11.7072 -1.2617 -9.5384 H 0 0 0 0 0 0 12.2316 1.1750 -9.4247 H 0 0 0 0 0 0 12.6278 0.3883 -7.9120 H 0 0 0 0 0 0 10.0788 1.9296 -8.5510 H 0 0 0 0 0 0 11.3552 2.4845 -7.4987 H 0 0 0 0 0 0 8.7565 1.4222 -5.0050 H 0 0 0 0 0 0 9.7545 2.7136 -5.5460 H 0 0 0 0 0 0 7.4601 3.1851 -6.1348 H 0 0 0 0 0 0 8.3691 3.0130 -7.6112 H 0 0 0 0 0 0 6.3534 1.8849 -7.5593 H 0 0 0 0 0 0 5.5404 -3.2430 -0.6173 H 0 0 0 0 0 0 8.9373 -1.2246 -4.8878 N 0 3 0 0 0 0 9.8044 -0.8604 -4.4973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 19 1 0 0 0 16 55 2 0 0 0 17 55 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02499785 > 24_S_19_26_23_25 > 37.0565 > 7.55522e-05 > 1 > 24_S_19_26_23_25 > 24_S_19_26_23_25 > ZINC02499785-2359 $$$$ ZINC02499936 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.8340 0.8426 2.4087 C 0 0 0 0 0 0 2.4045 1.8790 3.2608 C 0 0 0 0 0 0 3.2377 2.9878 3.4990 C 0 0 0 0 0 0 4.5032 3.0599 2.8875 C 0 0 0 0 0 0 4.9359 2.0257 2.0342 C 0 0 0 0 0 0 4.1008 0.9138 1.7886 C 0 0 0 0 0 0 4.5600 -0.2002 0.8613 C 0 0 0 0 0 0 4.1492 0.0318 -0.5869 C 0 0 0 0 0 0 2.8256 -0.6021 -1.0334 C 0 0 0 0 0 0 2.4921 -0.3509 -2.3139 N 0 0 0 0 0 0 3.2854 0.4352 -3.1841 C 0 0 0 0 0 0 2.9164 0.7001 -4.5192 C 0 0 0 0 0 0 3.7683 1.4986 -5.3096 C 0 0 0 0 0 0 4.9471 2.0344 -4.7479 C 0 0 0 0 0 0 4.4902 0.9694 -2.6695 C 0 0 0 0 0 0 4.9015 0.7395 -1.3528 N 0 0 0 0 0 0 5.7936 2.8037 -5.4675 N 0 0 0 0 0 0 6.7422 2.0655 -6.3091 C 0 0 0 0 0 0 7.3696 2.9159 -7.4232 C 0 0 0 0 0 0 8.0035 4.1797 -6.8426 C 0 0 0 0 0 0 6.9258 4.9645 -6.0937 C 0 0 0 0 0 0 6.2539 4.1227 -4.9816 C 0 0 1 0 0 0 7.0288 3.9010 -4.2463 H 0 0 0 0 0 0 5.1652 4.9499 -4.2355 C 0 0 0 0 0 0 4.0154 5.5377 -5.0807 C 0 0 0 0 0 0 3.2211 4.5215 -5.6615 O 0 0 0 0 0 0 2.1216 -1.2842 -0.2974 O 0 0 0 0 0 0 2.8219 3.9858 4.3120 F 0 0 0 0 0 0 2.1842 -0.0047 2.2355 H 0 0 0 0 0 0 1.4360 1.8273 3.7367 H 0 0 0 0 0 0 5.1387 3.9117 3.0800 H 0 0 0 0 0 0 5.9103 2.0927 1.5721 H 0 0 0 0 0 0 5.6456 -0.2886 0.9154 H 0 0 0 0 0 0 4.1722 -1.1553 1.2190 H 0 0 0 0 0 0 1.9984 0.3103 -4.9342 H 0 0 0 0 0 0 3.4968 1.7447 -6.3271 H 0 0 0 0 0 0 7.5300 1.6671 -5.6678 H 0 0 0 0 0 0 6.2472 1.2018 -6.7560 H 0 0 0 0 0 0 6.6102 3.1854 -8.1592 H 0 0 0 0 0 0 8.1212 2.3334 -7.9584 H 0 0 0 0 0 0 8.4296 4.7898 -7.6409 H 0 0 0 0 0 0 8.8256 3.9231 -6.1724 H 0 0 0 0 0 0 6.1841 5.2957 -6.8209 H 0 0 0 0 0 0 7.3620 5.8696 -5.6678 H 0 0 0 0 0 0 4.7444 4.3822 -3.4055 H 0 0 0 0 0 0 5.6685 5.7907 -3.7552 H 0 0 0 0 0 0 3.3749 6.1462 -4.4396 H 0 0 0 0 0 0 4.3862 6.2084 -5.8564 H 0 0 0 0 0 0 2.4885 4.9401 -6.0989 H 0 0 0 0 0 0 1.6248 -0.7477 -2.6401 H 0 0 0 0 0 0 5.2614 1.7294 -3.4660 N 0 3 0 0 0 0 6.1207 2.1003 -3.0595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 27 2 0 0 0 10 50 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 17 1 0 0 0 14 51 1 0 0 0 15 51 2 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02499936 > 22_S_17_24_21_23 > 49.2351 > 8.93922e-05 > 1 > 22_S_17_24_21_23 > 22_S_17_24_21_23 > ZINC02499936-2360 $$$$ ZINC02499936 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.3529 0.1862 3.0180 C 0 0 0 0 0 0 2.5147 0.7632 3.9926 C 0 0 0 0 0 0 2.2349 2.1420 3.9578 C 0 0 0 0 0 0 2.7950 2.9465 2.9483 C 0 0 0 0 0 0 3.6332 2.3736 1.9716 C 0 0 0 0 0 0 3.9121 0.9898 1.9998 C 0 0 0 0 0 0 4.8065 0.3705 0.9376 C 0 0 0 0 0 0 4.2631 0.5350 -0.4757 C 0 0 0 0 0 0 2.9963 0.0230 -0.8645 C 0 0 0 0 0 0 2.5469 0.1488 -2.1322 N 0 0 0 0 0 0 3.3404 0.7866 -3.0183 C 0 0 0 0 0 0 2.9535 0.9622 -4.3613 C 0 0 0 0 0 0 3.8097 1.6316 -5.2584 C 0 0 0 0 0 0 5.0375 2.1452 -4.7939 C 0 0 0 0 0 0 4.6027 1.3027 -2.6139 C 0 0 0 0 0 0 5.0680 1.1805 -1.3548 N 0 0 0 0 0 0 5.8971 2.7879 -5.6177 N 0 0 0 0 0 0 6.6720 1.9209 -6.5144 C 0 0 0 0 0 0 7.2482 2.6520 -7.7353 C 0 0 0 0 0 0 8.0608 3.8698 -7.2978 C 0 0 0 0 0 0 7.1525 4.7930 -6.4854 C 0 0 0 0 0 0 6.5300 4.0776 -5.2614 C 0 0 1 0 0 0 7.3572 3.8164 -4.5997 H 0 0 0 0 0 0 5.6158 5.0515 -4.4593 C 0 0 0 0 0 0 4.4168 5.6780 -5.2022 C 0 0 0 0 0 0 3.4626 4.6983 -5.5614 O 0 0 0 0 0 0 2.1812 -0.6032 0.0240 O 0 0 0 0 0 0 1.4287 2.6937 4.8929 F 0 0 0 0 0 0 3.5638 -0.8734 3.0682 H 0 0 0 0 0 0 2.0856 0.1537 4.7751 H 0 0 0 0 0 0 2.5786 4.0049 2.9317 H 0 0 0 0 0 0 4.0603 3.0034 1.2041 H 0 0 0 0 0 0 5.7978 0.8196 1.0158 H 0 0 0 0 0 0 4.9389 -0.6949 1.1318 H 0 0 0 0 0 0 1.9972 0.5844 -4.6924 H 0 0 0 0 0 0 3.5025 1.7923 -6.2828 H 0 0 0 0 0 0 7.4863 1.4769 -5.9397 H 0 0 0 0 0 0 6.0544 1.0896 -6.8581 H 0 0 0 0 0 0 6.4404 2.9629 -8.4002 H 0 0 0 0 0 0 7.8763 1.9729 -8.3143 H 0 0 0 0 0 0 8.4521 4.3963 -8.1701 H 0 0 0 0 0 0 8.9239 3.5625 -6.7050 H 0 0 0 0 0 0 6.3706 5.1641 -7.1483 H 0 0 0 0 0 0 7.7181 5.6682 -6.1613 H 0 0 0 0 0 0 5.2607 4.5880 -3.5393 H 0 0 0 0 0 0 6.2430 5.8760 -4.1161 H 0 0 0 0 0 0 3.9293 6.4030 -4.5477 H 0 0 0 0 0 0 4.7305 6.2349 -6.0856 H 0 0 0 0 0 0 2.7020 5.1464 -5.9143 H 0 0 0 0 0 0 2.3019 -0.3091 0.9165 H 0 0 0 0 0 0 5.3840 1.9388 -3.5034 N 0 3 0 0 0 0 6.2764 2.2830 -3.1538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 17 1 0 0 0 14 51 2 0 0 0 15 51 1 0 0 0 15 16 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02499936 > 22_S_17_24_21_23 > 37.201 > 9.80082e-05 > 1 > 22_S_17_24_21_23 > 22_S_17_24_21_23 > ZINC02499936-2361 $$$$ ZINC02502165 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5292 1.8543 -0.1209 C 0 0 0 0 0 0 1.2463 2.1048 -0.9297 C 0 0 0 0 0 0 0.1874 1.0198 -0.7103 C 0 0 0 0 0 0 0.5444 -0.1449 -0.5528 O 0 0 0 0 0 0 -1.0873 1.4442 -0.7166 N 0 0 0 0 0 0 -2.2825 0.7052 -0.5369 C 0 0 0 0 0 0 -2.3410 -0.6033 -0.2858 N 0 0 0 0 0 0 -3.6517 -1.0705 -0.1500 C 0 0 0 0 0 0 -4.6022 -0.0808 -0.3046 C 0 0 0 0 0 0 -3.8579 1.4703 -0.6229 S 0 0 0 0 0 0 -6.0627 -0.1451 -0.2409 C 0 0 0 0 0 0 -6.9630 0.8854 -0.3890 C 0 0 0 0 0 0 -8.6195 0.3674 -0.2413 S 0 0 0 0 0 0 -8.0335 -1.2647 0.0342 C 0 0 0 0 0 0 -6.7089 -1.3666 -0.0071 N 0 0 0 0 0 0 -8.8588 -2.3577 0.2403 N 0 0 0 0 0 0 -10.1909 -2.5339 0.2285 C 0 0 0 0 0 0 -10.7370 -3.6135 -0.4933 C 0 0 0 0 0 0 -12.1288 -3.8208 -0.5098 C 0 0 0 0 0 0 -12.9795 -2.9518 0.2006 C 0 0 0 0 0 0 -12.4458 -1.8692 0.9380 C 0 0 0 0 0 0 -11.0458 -1.6732 0.9477 C 0 0 0 0 0 0 -13.3333 -0.9580 1.6865 N 0 3 0 0 0 0 -14.5395 -1.1821 1.6691 O 0 0 0 0 0 0 -12.8255 -0.0174 2.2887 O 0 5 0 0 0 0 -3.8594 -2.5269 0.1356 C 0 0 0 0 0 0 2.3169 1.7877 0.9468 H 0 0 0 0 0 0 3.0087 0.9211 -0.4208 H 0 0 0 0 0 0 3.2495 2.6583 -0.2700 H 0 0 0 0 0 0 1.4840 2.1388 -1.9933 H 0 0 0 0 0 0 0.8402 3.0810 -0.6635 H 0 0 0 0 0 0 -1.2175 2.4291 -0.8700 H 0 0 0 0 0 0 -6.7514 1.9254 -0.5780 H 0 0 0 0 0 0 -8.3262 -3.2117 0.1734 H 0 0 0 0 0 0 -10.0964 -4.2857 -1.0465 H 0 0 0 0 0 0 -12.5443 -4.6467 -1.0690 H 0 0 0 0 0 0 -14.0473 -3.1190 0.1807 H 0 0 0 0 0 0 -10.6290 -0.8572 1.5199 H 0 0 0 0 0 0 -4.4390 -3.0029 -0.6550 H 0 0 0 0 0 0 -2.9120 -3.0609 0.2144 H 0 0 0 0 0 0 -4.3950 -2.6703 1.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02502165 > -25.773 > 0.000114292 > 1 > ZINC02502165-2362 $$$$ ZINC02513690 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7179 7.0246 -2.6365 C 0 0 0 0 0 0 -1.7365 7.0978 -1.2975 C 0 0 0 0 0 0 -2.4414 6.1025 -0.4034 C 0 0 0 0 0 0 -1.4747 5.4206 0.4456 N 0 0 0 0 0 0 -1.7848 4.4879 1.3772 C 0 0 0 0 0 0 -3.3008 3.9696 1.8069 S 0 0 0 0 0 0 -0.6737 3.9751 1.9512 N 0 0 0 0 0 0 0.6596 4.3769 1.7488 N 0 0 0 0 0 0 1.5328 3.7733 0.8347 C 0 0 0 0 0 0 2.8113 4.2131 0.6800 C 0 0 0 0 0 0 3.8428 3.6779 -0.2463 C 0 0 0 0 0 0 3.7372 2.7377 -1.0339 O 0 0 0 0 0 0 5.0557 4.4840 -0.0461 C 0 0 0 0 0 0 6.3036 4.3770 -0.6865 C 0 0 0 0 0 0 7.3229 5.2816 -0.3115 C 0 0 0 0 0 0 7.0864 6.2641 0.6812 C 0 0 0 0 0 0 5.8266 6.3580 1.3152 C 0 0 0 0 0 0 4.8242 5.4496 0.9296 C 0 0 0 0 0 0 3.4465 5.3284 1.4192 C 0 0 0 0 0 0 2.9170 6.0320 2.2842 O 0 0 0 0 0 0 0.9406 2.7136 0.0682 C 0 0 0 0 0 0 0.7078 1.4199 0.4592 C 0 0 0 0 0 0 0.0563 0.6489 -0.5482 C 0 0 0 0 0 0 -0.2033 1.3696 -1.6852 C 0 0 0 0 0 0 0.3468 3.0171 -1.5449 S 0 0 0 0 0 0 -1.2018 7.7660 -3.2289 H 0 0 0 0 0 0 -2.2181 6.2228 -3.1609 H 0 0 0 0 0 0 -1.2281 7.9138 -0.8032 H 0 0 0 0 0 0 -2.9812 5.3702 -1.0064 H 0 0 0 0 0 0 -3.1754 6.6282 0.2097 H 0 0 0 0 0 0 -0.4934 5.5633 0.2637 H 0 0 0 0 0 0 -0.7985 3.2373 2.6319 H 0 0 0 0 0 0 0.9971 5.1419 2.3309 H 0 0 0 0 0 0 6.4729 3.6228 -1.4429 H 0 0 0 0 0 0 8.2918 5.2227 -0.7869 H 0 0 0 0 0 0 7.8767 6.9481 0.9563 H 0 0 0 0 0 0 5.6357 7.1042 2.0741 H 0 0 0 0 0 0 0.9765 1.0065 1.4198 H 0 0 0 0 0 0 -0.1988 -0.3912 -0.4033 H 0 0 0 0 0 0 -0.6858 1.0392 -2.5937 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC02513690 > 33.3379 > 0.000155961 > 1 > ZINC02513690-2363 $$$$ ZINC02521698 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5185 8.6696 6.6536 C 0 0 0 0 0 0 -0.2803 8.2743 8.1145 C 0 0 0 0 0 0 -0.1908 6.8241 8.2500 N 0 0 0 0 0 0 0.0155 6.1647 9.4168 C 0 0 0 0 0 0 0.2093 6.8439 10.9194 S 0 0 0 0 0 0 0.0534 4.8213 9.2486 N 0 0 0 0 0 0 -0.0886 4.1626 8.0648 N 0 0 0 0 0 0 -0.0214 2.8794 8.1052 C 0 0 0 0 0 0 -0.1572 2.0459 6.9000 C 0 0 0 0 0 0 -0.0604 0.6424 7.0187 C 0 0 0 0 0 0 -0.1874 -0.1816 5.8832 C 0 0 0 0 0 0 -0.4272 0.3875 4.6129 C 0 0 0 0 0 0 -0.5074 1.7886 4.4881 C 0 0 0 0 0 0 -0.3790 2.6130 5.6233 C 0 0 0 0 0 0 -0.5264 -0.3922 3.4870 O 0 0 0 0 0 0 -1.5695 -1.2481 3.3231 C 0 0 0 0 0 0 -2.4779 -1.3626 4.1491 O 0 0 0 0 0 0 -1.4859 -2.0234 2.0336 C 0 0 0 0 0 0 -0.2792 -1.9856 1.2851 C 0 0 0 0 0 0 -0.1411 -2.6945 0.0779 C 0 0 0 0 0 0 -1.2103 -3.4608 -0.4101 C 0 0 0 0 0 0 -2.4145 -3.5145 0.3109 C 0 0 0 0 0 0 -2.5678 -2.8066 1.5241 C 0 0 0 0 0 0 -3.9147 -2.9184 2.2260 C 0 0 0 0 0 0 -1.4496 8.2469 6.2747 H 0 0 0 0 0 0 -0.5850 9.7535 6.5556 H 0 0 0 0 0 0 0.2957 8.3301 6.0125 H 0 0 0 0 0 0 -1.0930 8.6487 8.7394 H 0 0 0 0 0 0 0.6413 8.7314 8.4790 H 0 0 0 0 0 0 -0.2884 6.2474 7.4271 H 0 0 0 0 0 0 0.2014 4.2533 10.0714 H 0 0 0 0 0 0 0.1420 2.3694 9.0566 H 0 0 0 0 0 0 0.1122 0.1847 7.9823 H 0 0 0 0 0 0 -0.1101 -1.2542 5.9889 H 0 0 0 0 0 0 -0.6731 2.2339 3.5178 H 0 0 0 0 0 0 -0.4521 3.6844 5.5037 H 0 0 0 0 0 0 0.5728 -1.4154 1.6256 H 0 0 0 0 0 0 0.7877 -2.6512 -0.4725 H 0 0 0 0 0 0 -1.1082 -4.0074 -1.3365 H 0 0 0 0 0 0 -3.2283 -4.1085 -0.0799 H 0 0 0 0 0 0 -4.3526 -1.9323 2.3840 H 0 0 0 0 0 0 -4.6275 -3.4999 1.6410 H 0 0 0 0 0 0 -3.8047 -3.4120 3.1921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02521698 > 22.5507 > 9.78176e-05 > 1 > ZINC02521698-2364 $$$$ ZINC02523173 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0812 2.5189 3.1818 C 0 0 0 0 0 0 0.8438 2.5654 1.9851 O 0 0 0 0 0 0 1.0171 1.3961 1.2781 C 0 0 0 0 0 0 1.8132 1.4643 0.1183 C 0 0 0 0 0 0 2.0452 0.3197 -0.6675 C 0 0 0 0 0 0 1.4924 -0.9238 -0.2906 C 0 0 0 0 0 0 0.6741 -0.9948 0.8545 C 0 0 0 0 0 0 0.4436 0.1519 1.6395 C 0 0 0 0 0 0 1.6477 -2.0969 -1.0752 N 0 0 0 0 0 0 2.7852 -2.6444 -1.5862 C 0 0 0 0 0 0 4.3444 -2.0920 -1.4442 S 0 0 0 0 0 0 2.5387 -3.7925 -2.2551 N 0 0 0 0 0 0 1.3311 -4.5105 -2.3162 N 0 0 0 0 0 0 1.2416 -5.5861 -3.1017 C 0 0 0 0 0 0 2.1315 -5.9090 -3.8849 O 0 0 0 0 0 0 -0.0332 -6.4217 -2.9640 C 0 0 0 0 0 0 -0.0622 -7.2052 -1.7089 N 0 0 0 0 0 0 0.3525 -8.5896 -1.7368 C 0 0 0 0 0 0 1.2756 -9.0443 -2.7144 C 0 0 0 0 0 0 1.6647 -10.3961 -2.7781 C 0 0 0 0 0 0 1.1364 -11.3276 -1.8681 C 0 0 0 0 0 0 0.2234 -10.9008 -0.8888 C 0 0 0 0 0 0 -0.1585 -9.5478 -0.8202 C 0 0 0 0 0 0 -1.2834 -9.0623 0.4318 S 0 0 0 0 0 0 -0.7505 -7.3646 0.6993 C 0 0 0 0 0 0 -0.5634 -6.5864 -0.6032 C 0 0 0 0 0 0 -0.8106 -5.3754 -0.5866 O 0 0 0 0 0 0 -0.9497 2.2213 2.9859 H 0 0 0 0 0 0 0.5232 1.8377 3.9102 H 0 0 0 0 0 0 0.0574 3.5115 3.6315 H 0 0 0 0 0 0 2.2506 2.4080 -0.1728 H 0 0 0 0 0 0 2.6505 0.4068 -1.5582 H 0 0 0 0 0 0 0.2245 -1.9322 1.1474 H 0 0 0 0 0 0 -0.1795 0.0508 2.5143 H 0 0 0 0 0 0 0.7998 -2.6154 -1.2209 H 0 0 0 0 0 0 3.2744 -4.2932 -2.7436 H 0 0 0 0 0 0 0.6873 -4.3176 -1.5587 H 0 0 0 0 0 0 -0.9010 -5.7642 -3.0468 H 0 0 0 0 0 0 -0.1221 -7.0799 -3.8285 H 0 0 0 0 0 0 1.7153 -8.3719 -3.4350 H 0 0 0 0 0 0 2.3711 -10.7179 -3.5306 H 0 0 0 0 0 0 1.4326 -12.3656 -1.9184 H 0 0 0 0 0 0 -0.1818 -11.6125 -0.1840 H 0 0 0 0 0 0 0.1970 -7.3713 1.2382 H 0 0 0 0 0 0 -1.4798 -6.8587 1.3323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 M END > ZINC02523173 > -10.7258 > 6.20294e-05 > 1 > ZINC02523173-2365 $$$$ ZINC02532047 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3870 4.0163 0.4264 C 0 0 0 0 0 0 1.2412 3.2272 0.7103 O 0 0 0 0 0 0 1.3253 1.8661 0.5154 C 0 0 0 0 0 0 0.1767 1.1071 0.8128 C 0 0 0 0 0 0 0.1711 -0.2912 0.6437 C 0 0 0 0 0 0 1.3169 -0.9573 0.1608 C 0 0 0 0 0 0 2.4786 -0.2029 -0.1240 C 0 0 0 0 0 0 2.4825 1.1960 0.0468 C 0 0 0 0 0 0 1.3015 -2.4497 0.0002 C 0 0 0 0 0 0 0.6195 -3.1683 0.7283 O 0 0 0 0 0 0 2.0341 -2.9262 -1.0079 N 0 0 0 0 0 0 2.2883 -4.3346 -1.2694 C 0 0 0 0 0 0 3.7980 -4.5624 -1.2686 C 0 0 0 0 0 0 4.5380 -3.6902 -1.7240 O 0 0 0 0 0 0 4.2368 -5.7236 -0.7620 N 0 0 0 0 0 0 5.5468 -6.0739 -0.7046 N 0 0 0 0 0 0 5.8441 -7.1817 -0.1218 C 0 0 0 0 0 0 7.1459 -7.8127 0.0840 C 0 0 0 0 0 0 7.2528 -8.9845 0.7410 C 0 0 0 0 0 0 8.4444 -9.6236 0.9720 O 0 0 0 0 0 0 9.6120 -9.0437 0.5297 C 0 0 0 0 0 0 10.8269 -9.7078 0.7921 C 0 0 0 0 0 0 12.0480 -9.1561 0.3590 C 0 0 0 0 0 0 12.0602 -7.9350 -0.3403 C 0 0 0 0 0 0 10.8521 -7.2650 -0.6066 C 0 0 0 0 0 0 9.6236 -7.8135 -0.1744 C 0 0 0 0 0 0 8.3454 -7.1101 -0.4521 C 0 0 0 0 0 0 8.3358 -6.0494 -1.0774 O 0 0 0 0 0 0 13.5563 -7.2615 -0.8699 Cl 0 0 0 0 0 0 2.1618 5.0632 0.6293 H 0 0 0 0 0 0 3.2318 3.7331 1.0556 H 0 0 0 0 0 0 2.6745 3.9386 -0.6230 H 0 0 0 0 0 0 -0.7093 1.6051 1.1786 H 0 0 0 0 0 0 -0.7183 -0.8564 0.8850 H 0 0 0 0 0 0 3.3818 -0.6892 -0.4647 H 0 0 0 0 0 0 3.3904 1.7318 -0.1840 H 0 0 0 0 0 0 2.6024 -2.2761 -1.5314 H 0 0 0 0 0 0 1.8020 -4.9835 -0.5389 H 0 0 0 0 0 0 1.8901 -4.5923 -2.2507 H 0 0 0 0 0 0 3.5752 -6.3799 -0.3769 H 0 0 0 0 0 0 5.0436 -7.7864 0.3073 H 0 0 0 0 0 0 6.4219 -9.5384 1.1537 H 0 0 0 0 0 0 10.8207 -10.6454 1.3284 H 0 0 0 0 0 0 12.9770 -9.6682 0.5621 H 0 0 0 0 0 0 10.8720 -6.3271 -1.1443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02532047 > -17.5274 > 6.94585e-05 > 1 > ZINC02532047-2366 $$$$ ZINC02549573 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2512 1.4084 -0.2745 C 0 0 0 0 0 0 2.4169 0.9999 0.9484 C 0 0 0 0 0 0 3.0786 1.4293 2.2635 C 0 0 0 0 0 0 1.1413 1.6233 0.8823 O 0 0 0 0 0 0 0.0859 0.9901 0.3199 C 0 0 0 0 0 0 0.1506 -0.1352 -0.1784 O 0 0 0 0 0 0 -1.1660 1.8006 0.3607 C 0 0 0 0 0 0 -1.2013 3.0964 0.9276 C 0 0 0 0 0 0 -2.3989 3.8369 0.9507 C 0 0 0 0 0 0 -3.5895 3.3003 0.4062 C 0 0 0 0 0 0 -3.5534 2.0042 -0.1600 C 0 0 0 0 0 0 -2.3552 1.2648 -0.1811 C 0 0 0 0 0 0 -4.8080 4.0538 0.4270 N 0 0 0 0 0 0 -4.9116 5.3444 0.0386 C 0 0 0 0 0 0 -3.9917 6.0656 -0.3511 O 0 0 0 0 0 0 -6.3095 5.7064 0.1926 C 0 0 0 0 0 0 -6.9357 4.6456 0.6997 C 0 0 0 0 0 0 -5.9944 3.5627 0.8431 C 0 0 0 0 0 0 -6.2204 2.4265 1.2648 O 0 0 0 0 0 0 -8.6093 4.5702 1.1254 Cl 0 0 0 0 0 0 -6.8635 6.9657 -0.0495 N 0 0 0 0 0 0 -6.6296 7.8634 -1.0279 C 0 0 0 0 0 0 -5.8887 7.5933 -2.2009 C 0 0 0 0 0 0 -5.7167 8.5950 -3.1761 C 0 0 0 0 0 0 -6.2948 9.8658 -2.9943 C 0 0 0 0 0 0 -7.0544 10.1341 -1.8396 C 0 0 0 0 0 0 -7.2265 9.1327 -0.8633 C 0 0 0 0 0 0 -7.9817 9.3782 0.2519 O 0 0 0 0 0 0 4.2430 0.9573 -0.2406 H 0 0 0 0 0 0 2.7745 1.0822 -1.1994 H 0 0 0 0 0 0 3.3757 2.4903 -0.3271 H 0 0 0 0 0 0 2.3113 -0.0863 0.9647 H 0 0 0 0 0 0 2.4748 1.1267 3.1194 H 0 0 0 0 0 0 4.0621 0.9726 2.3755 H 0 0 0 0 0 0 3.2037 2.5115 2.3102 H 0 0 0 0 0 0 -0.3111 3.5398 1.3497 H 0 0 0 0 0 0 -2.3905 4.8252 1.3886 H 0 0 0 0 0 0 -4.4446 1.5607 -0.5812 H 0 0 0 0 0 0 -2.3536 0.2755 -0.6172 H 0 0 0 0 0 0 -7.5967 7.3009 0.5655 H 0 0 0 0 0 0 -5.4467 6.6251 -2.3751 H 0 0 0 0 0 0 -5.1401 8.3843 -4.0654 H 0 0 0 0 0 0 -6.1607 10.6320 -3.7444 H 0 0 0 0 0 0 -7.5025 11.1088 -1.7171 H 0 0 0 0 0 0 -8.2957 10.2680 0.2973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02549573 > 45.3529 > 8.59645e-05 > 1 > ZINC02549573-2367 $$$$ ZINC02554769 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.8638 2.7075 -0.2807 C 0 0 0 0 0 0 -2.6024 2.5293 1.1036 O 0 0 0 0 0 0 -1.4908 3.1345 1.6541 C 0 0 0 0 0 0 -0.6129 3.9658 0.9123 C 0 0 0 0 0 0 0.4923 4.5861 1.5300 C 0 0 0 0 0 0 0.7233 4.3847 2.9046 C 0 0 0 0 0 0 -0.1360 3.5619 3.6514 C 0 0 0 0 0 0 -1.2332 2.9253 3.0345 C 0 0 0 0 0 0 -2.0386 2.1394 3.8261 O 0 0 0 0 0 0 -2.2871 0.8144 3.3534 C 0 0 0 0 0 0 -2.2958 -0.1604 4.5335 C 0 0 0 0 0 0 -2.6733 -1.3176 4.3580 O 0 0 0 0 0 0 -1.8777 0.3373 5.7092 N 0 0 0 0 0 0 -1.8005 -0.2879 6.9856 C 0 0 0 0 0 0 -1.5979 -1.6831 7.1170 C 0 0 0 0 0 0 -1.4888 -2.2767 8.3871 C 0 0 0 0 0 0 -1.5697 -1.4840 9.5446 C 0 0 0 0 0 0 -1.7594 -0.0926 9.4350 C 0 0 0 0 0 0 -1.8757 0.5158 8.1559 C 0 0 0 0 0 0 -2.0728 1.9175 8.0862 C 0 0 0 0 0 0 -2.1426 2.6936 9.2589 C 0 0 0 0 0 0 -2.0216 2.0812 10.5190 C 0 0 0 0 0 0 -1.8322 0.6900 10.6063 C 0 0 0 0 0 0 0.1982 3.2944 5.5075 Br 0 0 0 0 0 0 1.4177 5.4769 0.7212 C 0 0 0 0 0 0 2.7724 5.3379 1.0942 O 0 0 0 0 0 0 -3.7617 2.1514 -0.5501 H 0 0 0 0 0 0 -2.0456 2.3275 -0.8940 H 0 0 0 0 0 0 -3.0425 3.7563 -0.5215 H 0 0 0 0 0 0 -0.7723 4.1478 -0.1391 H 0 0 0 0 0 0 1.5664 4.8561 3.3885 H 0 0 0 0 0 0 -3.2566 0.7750 2.8558 H 0 0 0 0 0 0 -1.5296 0.4812 2.6415 H 0 0 0 0 0 0 -1.6626 1.3239 5.6790 H 0 0 0 0 0 0 -1.5134 -2.3189 6.2483 H 0 0 0 0 0 0 -1.3376 -3.3429 8.4705 H 0 0 0 0 0 0 -1.4822 -1.9494 10.5156 H 0 0 0 0 0 0 -2.1779 2.4234 7.1390 H 0 0 0 0 0 0 -2.2903 3.7617 9.1894 H 0 0 0 0 0 0 -2.0758 2.6774 11.4183 H 0 0 0 0 0 0 -1.7423 0.2264 11.5779 H 0 0 0 0 0 0 1.3232 5.2477 -0.3413 H 0 0 0 0 0 0 1.1132 6.5158 0.8549 H 0 0 0 0 0 0 3.3001 5.9072 0.5542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02554769 > 18.4811 > 7.67608e-05 > 1 > ZINC02554769-2368 $$$$ ZINC02561754 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7667 7.3472 -3.5569 C 0 0 0 0 0 0 -1.9259 7.3705 -4.5133 C 0 0 0 0 0 0 -2.2499 8.4666 -5.0858 N 0 0 0 0 0 0 -3.3176 8.2372 -5.8779 N 0 0 0 0 0 0 -3.6891 6.9403 -5.8479 C 0 0 0 0 0 0 -4.5949 6.4308 -6.5065 O 0 0 0 0 0 0 -2.7867 6.2820 -4.9126 C 0 0 0 0 0 0 -2.7631 4.9829 -4.5129 C 0 0 0 0 0 0 -3.7270 3.9946 -5.0346 C 0 0 0 0 0 0 -3.4668 3.3228 -6.2473 C 0 0 0 0 0 0 -4.3637 2.3483 -6.7267 C 0 0 0 0 0 0 -5.5219 2.0341 -5.9899 C 0 0 0 0 0 0 -5.7828 2.6959 -4.7747 C 0 0 0 0 0 0 -4.8868 3.6726 -4.2984 C 0 0 0 0 0 0 -1.8320 4.4691 -3.6082 N 0 0 0 0 0 0 -1.8225 3.1290 -3.1885 N 0 0 0 0 0 0 -2.2566 2.6401 -2.0058 C 0 0 0 0 0 0 -2.0178 1.0556 -1.5777 S 0 0 0 0 0 0 -2.8854 3.5952 -1.2795 N 0 0 0 0 0 0 -3.5186 3.3739 0.0135 C 0 0 0 0 0 0 -4.0768 4.6729 0.5505 C 0 0 0 0 0 0 -5.3788 4.8918 0.7860 C 0 0 0 0 0 0 -3.9248 9.2663 -6.6644 C 0 0 0 0 0 0 -5.3132 9.2816 -6.9468 C 0 0 0 0 0 0 -5.8799 10.3249 -7.7046 C 0 0 0 0 0 0 -5.0700 11.3719 -8.1821 C 0 0 0 0 0 0 -3.6921 11.3762 -7.8970 C 0 0 0 0 0 0 -3.1250 10.3328 -7.1396 C 0 0 0 0 0 0 0.0142 6.6752 -3.9121 H 0 0 0 0 0 0 -0.3227 8.3380 -3.4496 H 0 0 0 0 0 0 -1.0878 7.0238 -2.5669 H 0 0 0 0 0 0 -2.5804 3.5623 -6.8154 H 0 0 0 0 0 0 -4.1640 1.8434 -7.6604 H 0 0 0 0 0 0 -6.2101 1.2865 -6.3567 H 0 0 0 0 0 0 -6.6689 2.4539 -4.2066 H 0 0 0 0 0 0 -5.0873 4.1719 -3.3624 H 0 0 0 0 0 0 -1.0632 5.0332 -3.2769 H 0 0 0 0 0 0 -1.4260 2.4758 -3.8525 H 0 0 0 0 0 0 -3.0196 4.4854 -1.7336 H 0 0 0 0 0 0 -2.7928 2.9756 0.7245 H 0 0 0 0 0 0 -4.3155 2.6350 -0.0895 H 0 0 0 0 0 0 -3.3618 5.4569 0.7564 H 0 0 0 0 0 0 -5.7246 5.8385 1.1750 H 0 0 0 0 0 0 -6.1195 4.1284 0.5943 H 0 0 0 0 0 0 -5.9611 8.4968 -6.5841 H 0 0 0 0 0 0 -6.9390 10.3199 -7.9175 H 0 0 0 0 0 0 -5.5061 12.1713 -8.7639 H 0 0 0 0 0 0 -3.0684 12.1805 -8.2593 H 0 0 0 0 0 0 -2.0655 10.3533 -6.9311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02561754 > 25.8983 > 0.000123272 > 1 > ZINC02561754-2369 $$$$ ZINC02571210 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9170 0.5980 -2.1943 C 0 0 0 0 0 0 -2.7917 1.4521 -2.3366 O 0 0 0 0 0 0 -1.7989 1.3839 -1.3844 C 0 0 0 0 0 0 -0.7247 2.2850 -1.5177 C 0 0 0 0 0 0 0.3357 2.2875 -0.5921 C 0 0 0 0 0 0 0.3284 1.3897 0.4980 C 0 0 0 0 0 0 -0.7315 0.4697 0.6250 C 0 0 0 0 0 0 -1.7920 0.4698 -0.3020 C 0 0 0 0 0 0 1.3998 1.3097 1.4262 N 0 0 0 0 0 0 2.0575 2.3109 2.0717 C 0 0 0 0 0 0 1.6847 3.9280 2.1070 S 0 0 0 0 0 0 3.1075 1.8354 2.7765 N 0 0 0 0 0 0 3.6555 0.5396 2.7053 N 0 0 0 0 0 0 4.2984 0.0125 3.7514 C 0 0 0 0 0 0 4.4173 0.6093 4.8192 O 0 0 0 0 0 0 4.9004 -1.3818 3.5618 C 0 0 0 0 0 0 4.4602 -1.9174 2.3141 O 0 0 0 0 0 0 4.8435 -3.1977 1.9698 C 0 0 0 0 0 0 5.7153 -3.9885 2.7606 C 0 0 0 0 0 0 6.0702 -5.2889 2.3559 C 0 0 0 0 0 0 5.5625 -5.8203 1.1575 C 0 0 0 0 0 0 4.6965 -5.0499 0.3579 C 0 0 0 0 0 0 4.3360 -3.7380 0.7618 C 0 0 0 0 0 0 3.4651 -2.9821 -0.0564 C 0 0 0 0 0 0 2.9612 -3.5214 -1.2559 C 0 0 0 0 0 0 3.3231 -4.8230 -1.6498 C 0 0 0 0 0 0 4.1893 -5.5860 -0.8442 C 0 0 0 0 0 0 -3.6299 -0.4526 -2.2546 H 0 0 0 0 0 0 -4.4381 0.7780 -1.2530 H 0 0 0 0 0 0 -4.6212 0.7936 -3.0029 H 0 0 0 0 0 0 -0.7149 2.9836 -2.3414 H 0 0 0 0 0 0 1.1499 2.9847 -0.7275 H 0 0 0 0 0 0 -0.7475 -0.2367 1.4419 H 0 0 0 0 0 0 -2.5891 -0.2434 -0.1608 H 0 0 0 0 0 0 1.6140 0.3825 1.7538 H 0 0 0 0 0 0 3.6351 2.4220 3.4136 H 0 0 0 0 0 0 3.6318 0.1307 1.7822 H 0 0 0 0 0 0 5.9878 -1.2986 3.5860 H 0 0 0 0 0 0 4.5791 -2.0145 4.3906 H 0 0 0 0 0 0 6.1314 -3.6232 3.6868 H 0 0 0 0 0 0 6.7354 -5.8814 2.9673 H 0 0 0 0 0 0 5.8413 -6.8197 0.8557 H 0 0 0 0 0 0 3.1760 -1.9822 0.2272 H 0 0 0 0 0 0 2.2970 -2.9355 -1.8751 H 0 0 0 0 0 0 2.9371 -5.2366 -2.5704 H 0 0 0 0 0 0 4.4622 -6.5843 -1.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02571210 > -0.0137647 > 9.49335e-05 > 1 > ZINC02571210-2370 $$$$ ZINC02582295 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1730 2.3361 -5.9056 C 0 0 0 0 0 0 1.9529 1.8486 -5.1522 C 0 0 0 0 0 0 0.9253 2.7503 -4.8100 C 0 0 0 0 0 0 -0.2130 2.2964 -4.1170 C 0 0 0 0 0 0 -0.3428 0.9306 -3.7751 C 0 0 0 0 0 0 0.6971 0.0361 -4.1023 C 0 0 0 0 0 0 1.8359 0.4902 -4.7951 C 0 0 0 0 0 0 -1.4377 0.4286 -3.0221 N 0 0 0 0 0 0 -2.7675 0.6945 -3.1356 C 0 0 0 0 0 0 -3.5488 1.5590 -4.3183 S 0 0 0 0 0 0 -3.4684 0.1148 -2.1372 N 0 0 0 0 0 0 -2.9448 -0.4352 -0.9531 N 0 0 0 0 0 0 -3.7387 -1.1008 -0.1140 C 0 0 0 0 0 0 -4.9027 -1.3838 -0.3943 O 0 0 0 0 0 0 -3.1352 -1.4722 1.2434 C 0 0 0 0 0 0 -1.8455 -2.0570 1.0527 O 0 0 0 0 0 0 -0.7654 -1.4087 1.6055 C 0 0 0 0 0 0 0.1855 -2.1764 2.3147 C 0 0 0 0 0 0 1.3262 -1.5716 2.8942 C 0 0 0 0 0 0 1.5432 -0.1835 2.7621 C 0 0 0 0 0 0 0.5984 0.5601 2.0358 C 0 0 0 0 0 0 -0.5201 -0.0231 1.4664 C 0 0 0 0 0 0 -1.2778 0.8807 0.7747 O 0 0 0 0 0 0 -0.6897 2.1874 0.9020 C 0 0 0 0 0 0 0.6121 2.0186 1.7353 C 0 0 0 0 0 0 -1.7168 3.0765 1.6168 C 0 0 0 0 0 0 -0.3991 2.7009 -0.5149 C 0 0 0 0 0 0 4.0496 1.7360 -5.6601 H 0 0 0 0 0 0 3.0011 2.2701 -6.9803 H 0 0 0 0 0 0 3.3957 3.3741 -5.6567 H 0 0 0 0 0 0 1.0026 3.7943 -5.0769 H 0 0 0 0 0 0 -0.9820 3.0068 -3.8511 H 0 0 0 0 0 0 0.6251 -1.0079 -3.8347 H 0 0 0 0 0 0 2.6175 -0.2100 -5.0524 H 0 0 0 0 0 0 -1.2108 -0.3219 -2.3899 H 0 0 0 0 0 0 -4.4824 0.1307 -2.1081 H 0 0 0 0 0 0 -2.0751 -0.0102 -0.6500 H 0 0 0 0 0 0 -3.1252 -0.5997 1.8984 H 0 0 0 0 0 0 -3.7761 -2.2118 1.7240 H 0 0 0 0 0 0 0.0338 -3.2406 2.4211 H 0 0 0 0 0 0 2.0360 -2.1777 3.4388 H 0 0 0 0 0 0 2.4126 0.2880 3.1975 H 0 0 0 0 0 0 0.6020 2.5977 2.6594 H 0 0 0 0 0 0 1.5099 2.2762 1.1722 H 0 0 0 0 0 0 -1.3397 4.0908 1.7499 H 0 0 0 0 0 0 -2.6458 3.1393 1.0492 H 0 0 0 0 0 0 -1.9616 2.6795 2.6025 H 0 0 0 0 0 0 0.2912 2.0398 -1.0398 H 0 0 0 0 0 0 -1.3114 2.7624 -1.1091 H 0 0 0 0 0 0 0.0481 3.6949 -0.4936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02582295 > -8.24762 > 9.91155e-05 > 1 > ZINC02582295-2371 $$$$ ZINC02588342 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0511 -2.0657 9.1149 C 0 0 0 0 0 0 1.1707 -2.2070 8.4263 C 0 0 0 0 0 0 1.4221 -1.4478 7.2657 C 0 0 0 0 0 0 0.4550 -0.5415 6.7899 C 0 0 0 0 0 0 -0.7678 -0.4062 7.4863 C 0 0 0 0 0 0 -1.0256 -1.1623 8.6469 C 0 0 0 0 0 0 -1.6401 0.4964 7.0068 N 0 0 0 0 0 0 -2.4706 0.5932 7.5620 H 0 0 0 0 0 0 -1.3950 1.4475 6.0220 C 0 0 0 0 0 0 -2.1541 2.4989 5.9483 N 0 0 0 0 0 0 -1.8253 3.8296 5.0016 S 0 0 0 0 0 0 -0.5206 4.3978 5.3692 O 0 0 0 0 0 0 -2.0982 3.4982 3.5945 O 0 0 0 0 0 0 -3.0771 4.9878 5.5349 C 0 0 0 0 0 0 -4.2967 5.0803 4.8342 C 0 0 0 0 0 0 -5.2824 5.9885 5.2708 C 0 0 0 0 0 0 -5.0428 6.7924 6.4043 C 0 0 0 0 0 0 -3.8219 6.6905 7.1020 C 0 0 0 0 0 0 -2.8352 5.7862 6.6685 C 0 0 0 0 0 0 -3.5394 7.6732 8.4901 Cl 0 0 0 0 0 0 -0.1853 1.0627 5.2067 C 0 0 0 0 0 0 0.6938 0.1880 5.6115 N 0 0 0 0 0 0 -0.1245 1.6368 3.9510 N 0 0 0 0 0 0 0.9265 1.3989 2.9808 C 0 0 0 0 0 0 0.7510 2.3439 1.7915 C 0 0 1 0 0 0 0.7866 3.3855 2.1191 H 0 0 0 0 0 0 1.7384 2.1183 0.6506 C 0 0 0 0 0 0 0.9696 2.5741 -0.5832 C 0 0 0 0 0 0 -0.4709 2.7424 -0.0910 C 0 0 0 0 0 0 -0.4972 2.0926 1.1704 O 0 0 0 0 0 0 -0.2386 -2.6500 10.0039 H 0 0 0 0 0 0 1.9172 -2.9005 8.7853 H 0 0 0 0 0 0 2.3560 -1.5636 6.7355 H 0 0 0 0 0 0 -1.9554 -1.0574 9.1859 H 0 0 0 0 0 0 -4.4669 4.4561 3.9682 H 0 0 0 0 0 0 -6.2196 6.0683 4.7386 H 0 0 0 0 0 0 -5.7963 7.4897 6.7423 H 0 0 0 0 0 0 -1.8966 5.6998 7.1965 H 0 0 0 0 0 0 -0.8876 2.2010 3.5736 H 0 0 0 0 0 0 0.8853 0.3584 2.6558 H 0 0 0 0 0 0 1.8994 1.5563 3.4488 H 0 0 0 0 0 0 1.9752 1.0572 0.5615 H 0 0 0 0 0 0 2.6730 2.6604 0.7968 H 0 0 0 0 0 0 1.3556 3.5134 -0.9803 H 0 0 0 0 0 0 1.0326 1.8243 -1.3726 H 0 0 0 0 0 0 -0.7115 3.7981 0.0449 H 0 0 0 0 0 0 -1.2033 2.3117 -0.7743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02588342 > 25_R_30_24_27_26 > -3.38276 > 8.30671e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC02588342-2372 $$$$ ZINC02589352 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.4240 0.7260 -4.5648 C 0 0 0 0 0 0 -2.2906 1.4859 -3.5824 C 0 0 0 0 0 0 -3.4915 2.0847 -4.0116 C 0 0 0 0 0 0 -4.2974 2.7862 -3.0960 C 0 0 0 0 0 0 -3.9178 2.8925 -1.7410 C 0 0 0 0 0 0 -2.7066 2.2991 -1.3149 C 0 0 0 0 0 0 -1.9013 1.5960 -2.2321 C 0 0 0 0 0 0 -4.7800 3.6236 -0.8830 N 0 0 0 0 0 0 -4.9822 3.4742 0.4406 C 0 0 0 0 0 0 -4.2791 2.7857 1.1763 O 0 0 0 0 0 0 -6.1684 4.2414 1.0378 C 0 0 0 0 0 0 -7.4613 3.4883 0.8433 C 0 0 0 0 0 0 -8.2349 3.0822 1.7837 N 0 0 0 0 0 0 -9.2761 2.4088 1.3016 N 0 0 0 0 0 0 -9.9541 2.0096 1.9365 H 0 0 0 0 0 0 -9.3604 2.1725 -0.0586 C 0 0 0 0 0 0 -10.2692 1.4118 -0.5865 N 0 0 0 0 0 0 -10.1466 1.1153 -1.9365 C 0 0 0 0 0 0 -11.0330 1.3239 -2.7614 O 0 0 0 0 0 0 -9.0169 0.4397 -2.2371 N 0 0 0 0 0 0 -8.2591 0.4466 -3.4377 C 0 0 0 0 0 0 -7.0437 -0.2667 -3.4270 C 0 0 0 0 0 0 -6.2037 -0.2740 -4.5562 C 0 0 0 0 0 0 -6.5674 0.4394 -5.7234 C 0 0 0 0 0 0 -7.7809 1.1544 -5.7292 C 0 0 0 0 0 0 -8.6249 1.1615 -4.6017 C 0 0 0 0 0 0 -5.8012 0.4933 -6.8665 O 0 0 0 0 0 0 -4.6844 -0.3791 -6.9617 C 0 0 0 0 0 0 -7.9982 3.1065 -0.8045 S 0 0 0 0 0 0 -0.3692 0.8194 -4.3043 H 0 0 0 0 0 0 -1.6874 -0.3318 -4.5585 H 0 0 0 0 0 0 -1.5544 1.1080 -5.5777 H 0 0 0 0 0 0 -3.8059 2.0085 -5.0428 H 0 0 0 0 0 0 -5.2182 3.2282 -3.4484 H 0 0 0 0 0 0 -2.3759 2.3750 -0.2894 H 0 0 0 0 0 0 -0.9816 1.1435 -1.8904 H 0 0 0 0 0 0 -5.4405 4.2183 -1.3563 H 0 0 0 0 0 0 -5.9837 4.3970 2.1014 H 0 0 0 0 0 0 -6.2379 5.2312 0.5873 H 0 0 0 0 0 0 -8.5338 0.0651 -1.4359 H 0 0 0 0 0 0 -6.7370 -0.8106 -2.5455 H 0 0 0 0 0 0 -5.2787 -0.8259 -4.4950 H 0 0 0 0 0 0 -8.0685 1.7048 -6.6127 H 0 0 0 0 0 0 -9.5398 1.7309 -4.6536 H 0 0 0 0 0 0 -4.9804 -1.4214 -6.8345 H 0 0 0 0 0 0 -4.2356 -0.2821 -7.9502 H 0 0 0 0 0 0 -3.9178 -0.1308 -6.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02589352 > 0.767635 > 0.000103285 > 1 > ZINC02589352-2373 $$$$ ZINC02589896 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7832 -0.1442 -2.0784 C 0 0 0 0 0 0 -0.8839 0.7963 -1.3028 C 0 0 0 0 0 0 0.2592 0.3020 -0.6437 C 0 0 0 0 0 0 1.0917 1.1812 0.0730 C 0 0 0 0 0 0 0.7817 2.5531 0.1374 C 0 0 0 0 0 0 -0.3682 3.0590 -0.5059 C 0 0 0 0 0 0 -1.1948 2.1702 -1.2357 C 0 0 0 0 0 0 -0.6046 4.4577 -0.4122 N 0 0 0 0 0 0 -1.7450 5.1420 -0.6018 C 0 0 0 0 0 0 -2.8297 4.6323 -0.8835 O 0 0 0 0 0 0 -1.6390 6.6608 -0.4307 C 0 0 0 0 0 0 -2.9727 7.2645 -0.2953 N 0 0 0 0 0 0 -3.6427 7.7951 -1.3377 C 0 0 0 0 0 0 -3.2034 7.7968 -2.4894 O 0 0 0 0 0 0 -4.9258 8.3775 -0.9449 C 0 0 0 0 0 0 -5.7767 8.8984 -1.8591 C 0 0 0 0 0 0 -7.0523 9.5073 -1.5264 C 0 0 0 0 0 0 -7.4374 9.7770 -0.3922 O 0 0 0 0 0 0 -7.7698 9.7437 -2.6390 N 0 0 0 0 0 0 -9.0597 10.3285 -2.7696 C 0 0 0 0 0 0 -9.7645 10.0779 -3.9674 C 0 0 0 0 0 0 -11.0396 10.6385 -4.1772 C 0 0 0 0 0 0 -11.6181 11.4625 -3.1954 C 0 0 0 0 0 0 -10.9196 11.7292 -2.0045 C 0 0 0 0 0 0 -9.6444 11.1702 -1.7910 C 0 0 0 0 0 0 -12.8423 12.0013 -3.3994 F 0 0 0 0 0 0 -5.0841 8.2540 0.8141 S 0 0 0 0 0 0 -3.5459 7.4635 0.8907 C 0 0 0 0 0 0 -3.0428 7.1394 1.9665 O 0 0 0 0 0 0 -2.6277 -0.4499 -1.4603 H 0 0 0 0 0 0 -2.1719 0.3435 -2.9729 H 0 0 0 0 0 0 -1.2432 -1.0384 -2.3904 H 0 0 0 0 0 0 0.5025 -0.7501 -0.6860 H 0 0 0 0 0 0 1.9693 0.8018 0.5758 H 0 0 0 0 0 0 1.4333 3.2099 0.6947 H 0 0 0 0 0 0 -2.0706 2.5262 -1.7575 H 0 0 0 0 0 0 0.1805 5.0085 -0.1067 H 0 0 0 0 0 0 -1.0228 6.8884 0.4410 H 0 0 0 0 0 0 -1.1062 7.0712 -1.2899 H 0 0 0 0 0 0 -5.4732 8.8681 -2.8968 H 0 0 0 0 0 0 -7.3619 9.4056 -3.4951 H 0 0 0 0 0 0 -9.3403 9.4475 -4.7351 H 0 0 0 0 0 0 -11.5790 10.4396 -5.0913 H 0 0 0 0 0 0 -11.3638 12.3669 -1.2547 H 0 0 0 0 0 0 -9.1331 11.4090 -0.8704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02589896 > -48.4988 > 0.000162165 > 1 > ZINC02589896-2374 $$$$ ZINC02590212 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.2695 -3.1152 -1.4801 C 0 0 0 0 0 0 8.0134 -2.3970 -1.1284 C 0 0 0 0 0 0 8.0107 -1.2749 -0.4020 N 0 0 0 0 0 0 6.7289 -0.7848 -0.2003 N 0 0 0 0 0 0 5.7953 -1.5485 -0.7791 C 0 0 0 0 0 0 6.4221 -2.9516 -1.6312 S 0 0 0 0 0 0 4.0603 -1.2370 -0.7339 S 0 0 0 0 0 0 4.0554 0.2960 0.2581 C 0 0 0 0 0 0 2.6897 0.8973 0.5253 C 0 0 0 0 0 0 1.6163 0.2135 -0.0106 N 0 0 0 0 0 0 1.7829 -0.6286 -0.5400 H 0 0 0 0 0 0 0.3207 0.6551 0.1619 C 0 0 0 0 0 0 -0.6000 -0.0695 -0.3905 N 0 0 0 0 0 0 -1.9454 0.2899 -0.2492 C 0 0 0 0 0 0 -2.5864 0.3039 1.0118 C 0 0 0 0 0 0 -3.9509 0.6352 1.1167 C 0 0 0 0 0 0 -4.6947 0.9435 -0.0397 C 0 0 0 0 0 0 -6.0616 1.2760 0.0587 C 0 0 0 0 0 0 -6.8000 1.5796 -1.1020 C 0 0 0 0 0 0 -6.1744 1.5511 -2.3636 C 0 0 0 0 0 0 -4.8092 1.2195 -2.4671 C 0 0 0 0 0 0 -4.0649 0.9158 -1.3082 C 0 0 0 0 0 0 -2.6979 0.5836 -1.4060 C 0 0 0 0 0 0 0.1464 1.8394 0.9102 N 0 0 0 0 0 0 1.2146 2.4167 1.3742 C 0 0 0 0 0 0 2.5411 1.9867 1.2151 N 0 0 0 0 0 0 1.0302 3.5607 2.0914 N 0 0 0 0 0 0 9.0488 -4.0020 -2.0740 H 0 0 0 0 0 0 9.9233 -2.4601 -2.0558 H 0 0 0 0 0 0 9.7897 -3.4203 -0.5722 H 0 0 0 0 0 0 4.6669 1.0449 -0.2475 H 0 0 0 0 0 0 4.5360 0.0968 1.2172 H 0 0 0 0 0 0 -2.0282 0.0690 1.9064 H 0 0 0 0 0 0 -4.4207 0.6499 2.0887 H 0 0 0 0 0 0 -6.5484 1.2991 1.0226 H 0 0 0 0 0 0 -7.8469 1.8340 -1.0238 H 0 0 0 0 0 0 -6.7414 1.7840 -3.2532 H 0 0 0 0 0 0 -4.3362 1.2005 -3.4380 H 0 0 0 0 0 0 -2.2193 0.5576 -2.3737 H 0 0 0 0 0 0 0.1175 3.9549 2.2450 H 0 0 0 0 0 0 1.7957 4.0828 2.4821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC02590212 > -82.4509 > 8.02888e-05 > 1 > ZINC02590212-2375 $$$$ ZINC02590342 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6314 12.8598 -2.5659 C 0 0 0 0 0 0 0.1075 11.8538 -1.6757 C 0 0 0 0 0 0 0.5116 12.4574 -0.3167 C 0 0 0 0 0 0 1.3475 11.5308 0.5556 C 0 0 0 0 0 0 2.3296 11.9703 1.3671 C 0 0 0 0 0 0 3.0995 11.0193 2.1647 C 0 0 0 0 0 0 4.0009 11.3442 2.9325 O 0 0 0 0 0 0 2.7603 9.7212 2.0109 N 0 0 0 0 0 0 3.2911 9.0614 2.5562 H 0 0 0 0 0 0 1.7615 9.2110 1.1727 C 0 0 0 0 0 0 1.5879 7.9268 1.1404 N 0 0 0 0 0 0 0.6343 7.2528 0.3486 C 0 0 0 0 0 0 -0.1896 7.9000 -0.4843 N 0 0 0 0 0 0 -1.0693 7.1764 -1.1963 C 0 0 0 0 0 0 -1.9586 7.8265 -2.0743 C 0 0 0 0 0 0 -2.9006 7.0937 -2.8232 C 0 0 0 0 0 0 -2.9632 5.6947 -2.6942 C 0 0 0 0 0 0 -2.0807 5.0315 -1.8231 C 0 0 0 0 0 0 -1.1295 5.7727 -1.0841 C 0 0 0 0 0 0 -0.2104 5.1824 -0.1941 C 0 0 0 0 0 0 0.6450 5.9405 0.5112 N 0 0 0 0 0 0 -0.0911 3.7305 0.0438 C 0 0 0 0 0 0 0.1931 2.8392 -1.0153 C 0 0 0 0 0 0 0.3009 1.4532 -0.7849 C 0 0 0 0 0 0 0.1320 0.9421 0.5156 C 0 0 0 0 0 0 -0.1385 1.8191 1.5827 C 0 0 0 0 0 0 -0.2459 3.2038 1.3449 C 0 0 0 0 0 0 -4.1194 4.7946 -3.5998 Cl 0 0 0 0 0 0 1.0638 10.1787 0.4606 N 0 0 0 0 0 0 0.3361 9.8362 -0.1658 H 0 0 0 0 0 0 -0.9056 12.4083 -3.5199 H 0 0 0 0 0 0 -1.5474 13.2117 -2.0902 H 0 0 0 0 0 0 -0.0098 13.7300 -2.7799 H 0 0 0 0 0 0 0.9978 11.5000 -2.1985 H 0 0 0 0 0 0 -0.5341 10.9846 -1.5290 H 0 0 0 0 0 0 -0.3734 12.7602 0.2449 H 0 0 0 0 0 0 1.0862 13.3681 -0.4948 H 0 0 0 0 0 0 2.5605 13.0232 1.4394 H 0 0 0 0 0 0 -1.9157 8.8993 -2.1680 H 0 0 0 0 0 0 -3.5799 7.6004 -3.4929 H 0 0 0 0 0 0 -2.1515 3.9584 -1.7272 H 0 0 0 0 0 0 0.3333 3.2286 -2.0132 H 0 0 0 0 0 0 0.5185 0.7836 -1.6046 H 0 0 0 0 0 0 0.2181 -0.1199 0.6962 H 0 0 0 0 0 0 -0.2584 1.4327 2.5846 H 0 0 0 0 0 0 -0.4424 3.8792 2.1653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC02590342 > -101.121 > 7.84723e-05 > 1 > ZINC02590342-2376 $$$$ ZINC02591755 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7276 -4.4472 3.4496 C 0 0 0 0 0 0 4.3948 -5.8485 3.9349 C 0 0 0 0 0 0 3.3438 -6.5514 3.3088 C 0 0 0 0 0 0 3.0066 -7.8509 3.7281 C 0 0 0 0 0 0 3.7233 -8.4567 4.7752 C 0 0 0 0 0 0 4.7703 -7.7616 5.4088 C 0 0 0 0 0 0 5.1081 -6.4471 5.0051 C 0 0 0 0 0 0 6.1577 -5.7003 5.6088 N 0 0 0 0 0 0 6.6672 -5.7927 6.8534 C 0 0 0 0 0 0 6.3899 -6.6819 7.6545 O 0 0 0 0 0 0 7.6691 -4.7073 7.2633 C 0 0 0 0 0 0 6.9601 -3.4703 7.7509 C 0 0 0 0 0 0 6.9918 -3.0154 8.9506 N 0 0 0 0 0 0 6.2284 -1.9343 9.0810 N 0 0 0 0 0 0 6.1419 -1.4867 9.9836 H 0 0 0 0 0 0 5.4854 -1.4931 8.0012 C 0 0 0 0 0 0 4.6311 -0.5206 8.0881 N 0 0 0 0 0 0 3.8321 -0.2617 6.9837 C 0 0 0 0 0 0 3.7446 0.8452 6.4578 O 0 0 0 0 0 0 3.0444 -1.3000 6.6296 N 0 0 0 0 0 0 2.5285 -1.6439 5.3522 C 0 0 0 0 0 0 1.8423 -2.8707 5.2520 C 0 0 0 0 0 0 1.3504 -3.3152 4.0111 C 0 0 0 0 0 0 1.5307 -2.5459 2.8464 C 0 0 0 0 0 0 2.2123 -1.3082 2.9467 C 0 0 0 0 0 0 2.7083 -0.8619 4.1873 C 0 0 0 0 0 0 1.0321 -3.0660 1.6729 O 0 0 0 0 0 0 1.1580 -2.2902 0.4903 C 0 0 0 0 0 0 5.9829 -2.5360 6.6041 S 0 0 0 0 0 0 5.7710 -4.3797 3.1424 H 0 0 0 0 0 0 4.1122 -4.1677 2.5937 H 0 0 0 0 0 0 4.5418 -3.7178 4.2372 H 0 0 0 0 0 0 2.7869 -6.0958 2.5021 H 0 0 0 0 0 0 2.2007 -8.3840 3.2443 H 0 0 0 0 0 0 3.4716 -9.4571 5.0959 H 0 0 0 0 0 0 5.3049 -8.2614 6.2026 H 0 0 0 0 0 0 6.4649 -4.9070 5.0717 H 0 0 0 0 0 0 8.3203 -4.4636 6.4242 H 0 0 0 0 0 0 8.3121 -5.1035 8.0502 H 0 0 0 0 0 0 2.9929 -2.0346 7.3178 H 0 0 0 0 0 0 1.6966 -3.4918 6.1238 H 0 0 0 0 0 0 0.8355 -4.2627 3.9499 H 0 0 0 0 0 0 2.3751 -0.6813 2.0841 H 0 0 0 0 0 0 3.2326 0.0806 4.2135 H 0 0 0 0 0 0 2.2048 -2.1227 0.2334 H 0 0 0 0 0 0 0.6506 -1.3295 0.5875 H 0 0 0 0 0 0 0.6965 -2.8236 -0.3407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02591755 > -2.23594 > 0.000145713 > 1 > ZINC02591755-2377 $$$$ ZINC02592454 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5923 1.2605 -0.9369 C 0 0 0 0 0 0 -2.0371 2.4360 -0.0912 C 0 0 0 0 0 0 -2.8176 2.2243 1.0627 C 0 0 0 0 0 0 -3.2255 3.3203 1.8450 C 0 0 0 0 0 0 -2.8598 4.6280 1.4739 C 0 0 0 0 0 0 -2.0912 4.8556 0.3125 C 0 0 0 0 0 0 -1.6736 3.7468 -0.4634 C 0 0 0 0 0 0 -1.7501 6.2035 0.0152 N 0 0 0 0 0 0 -1.3585 6.7475 -1.1544 C 0 0 0 0 0 0 -1.1947 6.1139 -2.1944 O 0 0 0 0 0 0 -1.0782 8.2532 -1.1557 C 0 0 0 0 0 0 -2.3471 9.0567 -1.0678 C 0 0 0 0 0 0 -2.9970 9.5306 -2.0668 N 0 0 0 0 0 0 -4.0802 10.1890 -1.6722 N 0 0 0 0 0 0 -4.6881 10.6125 -2.3603 H 0 0 0 0 0 0 -4.3761 10.2745 -0.3243 C 0 0 0 0 0 0 -5.4325 10.8938 0.1034 N 0 0 0 0 0 0 -5.7429 10.8962 1.4569 C 0 0 0 0 0 0 -6.0672 11.9185 2.0561 O 0 0 0 0 0 0 -5.7846 9.6770 2.0332 N 0 0 0 0 0 0 -5.8253 9.3537 3.4132 C 0 0 0 0 0 0 -6.5330 10.1121 4.3754 C 0 0 0 0 0 0 -6.5419 9.7081 5.7252 C 0 0 0 0 0 0 -5.8551 8.5434 6.1201 C 0 0 0 0 0 0 -5.1626 7.7783 5.1616 C 0 0 0 0 0 0 -5.1522 8.1804 3.8128 C 0 0 0 0 0 0 -4.4828 7.4412 2.8936 F 0 0 0 0 0 0 -3.0258 9.4125 0.5316 S 0 0 0 0 0 0 -2.2740 1.1238 -1.7768 H 0 0 0 0 0 0 -0.5900 1.4270 -1.3328 H 0 0 0 0 0 0 -1.5750 0.3393 -0.3540 H 0 0 0 0 0 0 -3.1047 1.2236 1.3525 H 0 0 0 0 0 0 -3.8220 3.1579 2.7308 H 0 0 0 0 0 0 -3.1855 5.4543 2.0884 H 0 0 0 0 0 0 -1.0674 3.8801 -1.3469 H 0 0 0 0 0 0 -1.8917 6.8514 0.7730 H 0 0 0 0 0 0 -0.4130 8.5000 -0.3285 H 0 0 0 0 0 0 -0.5409 8.5111 -2.0692 H 0 0 0 0 0 0 -5.5524 8.9007 1.4329 H 0 0 0 0 0 0 -7.0839 10.9972 4.0948 H 0 0 0 0 0 0 -7.0824 10.2919 6.4567 H 0 0 0 0 0 0 -5.8644 8.2343 7.1555 H 0 0 0 0 0 0 -4.6391 6.8815 5.4568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC02592454 > 1.75846 > 0.000127613 > 1 > ZINC02592454-2378 $$$$ ZINC02597751 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 11.5910 -3.9084 -1.8250 C 0 0 0 0 0 0 10.0667 -3.9580 -2.0253 C 0 0 2 0 0 0 9.7960 -4.7909 -2.6755 H 0 0 0 0 0 0 9.5574 -2.6915 -2.7332 C 0 0 0 0 0 0 10.0402 -2.3201 -3.8029 O 0 0 0 0 0 0 8.5656 -2.0312 -2.1288 N 0 0 0 0 0 0 7.9981 -0.8814 -2.6692 N 0 0 0 0 0 0 6.9503 -0.1991 -2.0621 C 0 0 0 0 0 0 6.4258 -0.5793 -0.8694 C 0 0 0 0 0 0 5.3233 0.0776 -0.1733 C 0 0 0 0 0 0 4.6905 1.0516 -0.5756 O 0 0 0 0 0 0 5.0742 -0.5533 0.9893 N 0 0 0 0 0 0 4.1032 -0.2784 1.9913 C 0 0 0 0 0 0 3.8836 -1.2826 2.9593 C 0 0 0 0 0 0 2.9502 -1.0878 3.9958 C 0 0 0 0 0 0 2.2303 0.1184 4.0783 C 0 0 0 0 0 0 2.4489 1.1301 3.1247 C 0 0 0 0 0 0 3.3821 0.9371 2.0875 C 0 0 0 0 0 0 6.4813 0.9917 -2.8831 C 0 0 0 0 0 0 9.4168 -4.0550 -0.7537 O 0 0 0 0 0 0 9.0538 -5.2919 -0.2654 C 0 0 0 0 0 0 9.6562 -6.5090 -0.6698 C 0 0 0 0 0 0 9.2356 -7.7327 -0.1130 C 0 0 0 0 0 0 8.2129 -7.7554 0.8535 C 0 0 0 0 0 0 7.6111 -6.5510 1.2631 C 0 0 0 0 0 0 8.0297 -5.3267 0.7078 C 0 0 0 0 0 0 7.1824 -3.7113 1.2633 Br 0 0 0 0 0 0 12.1096 -3.8539 -2.7830 H 0 0 0 0 0 0 11.8799 -3.0322 -1.2436 H 0 0 0 0 0 0 11.9599 -4.7873 -1.2989 H 0 0 0 0 0 0 8.2034 -2.3518 -1.2427 H 0 0 0 0 0 0 8.3856 -0.5839 -3.5597 H 0 0 0 0 0 0 6.8530 -1.4402 -0.3848 H 0 0 0 0 0 0 5.6407 -1.3682 1.1595 H 0 0 0 0 0 0 4.4266 -2.2156 2.9138 H 0 0 0 0 0 0 2.7866 -1.8646 4.7284 H 0 0 0 0 0 0 1.5137 0.2697 4.8728 H 0 0 0 0 0 0 1.9023 2.0598 3.1871 H 0 0 0 0 0 0 3.5296 1.7416 1.3830 H 0 0 0 0 0 0 6.5801 1.9132 -2.3078 H 0 0 0 0 0 0 7.0521 1.1146 -3.8042 H 0 0 0 0 0 0 5.4321 0.8751 -3.1576 H 0 0 0 0 0 0 10.4502 -6.5287 -1.4002 H 0 0 0 0 0 0 9.7017 -8.6563 -0.4267 H 0 0 0 0 0 0 7.8908 -8.6945 1.2808 H 0 0 0 0 0 0 6.8247 -6.5629 2.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC02597751 > 2_R_20_4_1_3 > 16.6056 > 0.000110123 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC02597751-2379 $$$$ ZINC02604425 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9309 11.4305 0.9380 C 0 0 0 0 0 0 -5.1095 10.6627 0.9852 C 0 0 0 0 0 0 -5.0368 9.2668 1.1584 C 0 0 0 0 0 0 -3.7819 8.6284 1.2896 C 0 0 0 0 0 0 -2.5997 9.4088 1.2526 C 0 0 0 0 0 0 -2.6775 10.8038 1.0705 C 0 0 0 0 0 0 -1.3957 8.8284 1.4068 N 0 0 0 0 0 0 -3.6461 7.2929 1.4270 N 0 0 0 0 0 0 -4.6148 6.3108 1.6143 C 0 0 0 0 0 0 -4.4253 4.9660 1.6548 C 0 0 0 0 0 0 -5.5874 4.0769 1.8642 C 0 0 0 0 0 0 -6.7181 4.5256 2.0544 O 0 0 0 0 0 0 -5.4057 2.7015 1.8231 N 0 0 0 0 0 0 -4.2176 2.2231 1.6676 C 0 0 0 0 0 0 -3.0365 2.9794 1.5558 N 0 0 0 0 0 0 -3.0934 4.3368 1.5076 C 0 0 0 0 0 0 -2.0577 4.9984 1.3572 O 0 0 0 0 0 0 -1.7233 2.2969 1.4898 C 0 0 0 0 0 0 -1.3062 1.9870 0.0370 C 0 0 0 0 0 0 -0.0111 1.1988 -0.0417 C 0 0 0 0 0 0 0.0066 -0.1073 -0.3709 C 0 0 0 0 0 0 1.2718 -0.9365 -0.5033 C 0 0 0 0 0 0 2.5360 -0.0646 -0.5836 C 0 0 0 0 0 0 2.4918 1.0681 0.4494 C 0 0 0 0 0 0 1.2695 1.9786 0.2335 C 0 0 0 0 0 0 -4.1050 0.4075 1.5617 S 0 0 0 0 0 0 -3.9869 12.5005 0.8001 H 0 0 0 0 0 0 -6.0719 11.1422 0.8807 H 0 0 0 0 0 0 -5.9561 8.7041 1.1712 H 0 0 0 0 0 0 -1.7808 11.4043 1.0346 H 0 0 0 0 0 0 -1.3732 7.9612 1.9247 H 0 0 0 0 0 0 -0.6027 9.4251 1.5829 H 0 0 0 0 0 0 -2.6977 6.9706 1.2559 H 0 0 0 0 0 0 -5.6068 6.7133 1.7506 H 0 0 0 0 0 0 -1.6996 1.3925 2.0969 H 0 0 0 0 0 0 -0.9584 2.9158 1.9612 H 0 0 0 0 0 0 -1.1876 2.9113 -0.5308 H 0 0 0 0 0 0 -2.0934 1.4234 -0.4648 H 0 0 0 0 0 0 -0.9225 -0.6295 -0.5497 H 0 0 0 0 0 0 1.3282 -1.6058 0.3558 H 0 0 0 0 0 0 1.1989 -1.5656 -1.3910 H 0 0 0 0 0 0 3.4247 -0.6799 -0.4377 H 0 0 0 0 0 0 2.6202 0.3655 -1.5828 H 0 0 0 0 0 0 2.4514 0.6375 1.4509 H 0 0 0 0 0 0 3.4076 1.6586 0.4056 H 0 0 0 0 0 0 1.4450 2.6413 -0.6148 H 0 0 0 0 0 0 1.1424 2.6198 1.1054 H 0 0 0 0 0 0 -5.4122 0.1731 1.7058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02604425 > 24.6328 > 6.95304e-05 > 1 > ZINC02604425-2380 $$$$ ZINC02613984 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2552 6.5811 3.0594 C 0 0 0 0 0 0 0.3319 5.4550 2.1957 C 0 0 1 0 0 0 0.7160 4.6836 2.8656 H 0 0 0 0 0 0 -0.7472 4.7911 1.3147 C 0 0 0 0 0 0 -0.2023 3.6086 0.4905 C 0 0 0 0 0 0 1.1483 3.8925 -0.1140 C 0 0 0 0 0 0 1.9143 4.9624 0.2901 C 0 0 0 0 0 0 3.4539 5.0927 -0.5077 S 0 0 0 0 0 0 3.1177 3.6530 -1.4511 C 0 0 0 0 0 0 1.8378 3.1096 -1.1314 C 0 0 0 0 0 0 1.5375 1.9347 -1.8642 C 0 0 0 0 0 0 2.4033 1.4207 -2.7575 N 0 0 0 0 0 0 3.5577 2.0504 -2.9474 C 0 0 0 0 0 0 4.0052 3.1528 -2.3558 N 0 0 0 0 0 0 0.0247 1.0522 -1.6749 S 0 0 0 0 0 0 0.3685 -0.6556 -2.2025 C 0 0 0 0 0 0 -0.6955 -1.6622 -1.7690 C 0 0 0 0 0 0 -0.8386 -2.6983 -2.4146 O 0 0 0 0 0 0 -1.4150 -1.3345 -0.6813 N 0 0 0 0 0 0 -2.4797 -2.0264 -0.0323 C 0 0 0 0 0 0 -2.6177 -3.4329 -0.1383 C 0 0 0 0 0 0 -3.6556 -4.1089 0.5272 C 0 0 0 0 0 0 -4.5643 -3.3924 1.3227 C 0 0 0 0 0 0 -4.4338 -1.9976 1.4484 C 0 0 0 0 0 0 -3.4052 -1.2966 0.7737 C 0 0 0 0 0 0 -3.3076 0.1975 0.9570 C 0 0 0 0 0 0 -2.2329 0.7855 1.0284 O 0 0 0 0 0 0 -4.4575 0.8610 0.9751 N 0 0 0 0 0 0 1.5114 5.9527 1.3345 C 0 0 0 0 0 0 -1.0524 6.2079 3.7030 H 0 0 0 0 0 0 0.5074 7.0197 3.7037 H 0 0 0 0 0 0 -0.6710 7.3799 2.4444 H 0 0 0 0 0 0 -1.1422 5.5412 0.6281 H 0 0 0 0 0 0 -1.5914 4.4552 1.9180 H 0 0 0 0 0 0 -0.9306 3.3565 -0.2805 H 0 0 0 0 0 0 -0.1316 2.7304 1.1342 H 0 0 0 0 0 0 4.2208 1.6059 -3.6752 H 0 0 0 0 0 0 0.4744 -0.6783 -3.2874 H 0 0 0 0 0 0 1.3232 -0.9721 -1.7825 H 0 0 0 0 0 0 -1.2273 -0.4032 -0.3220 H 0 0 0 0 0 0 -1.9253 -4.0211 -0.7220 H 0 0 0 0 0 0 -3.7444 -5.1815 0.4330 H 0 0 0 0 0 0 -5.3534 -3.9148 1.8445 H 0 0 0 0 0 0 -5.1267 -1.4693 2.0866 H 0 0 0 0 0 0 -5.3213 0.3618 0.8431 H 0 0 0 0 0 0 -4.4277 1.8631 1.0643 H 0 0 0 0 0 0 1.2350 6.8829 0.8367 H 0 0 0 0 0 0 2.3633 6.1896 1.9730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02613984 > 2_S_29_4_1_3 > -54.7755 > 8.22337e-05 > 1 > 2_S_29_4_1_3 > 2_S_29_4_1_3 > ZINC02613984-2381 $$$$ ZINC02613985 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2599 -1.4129 0.0009 C 0 0 0 0 0 0 0.4553 -0.7988 1.2134 C 0 0 2 0 0 0 1.2013 -1.5152 1.5616 H 0 0 0 0 0 0 -0.5185 -0.5551 2.3856 C 0 0 0 0 0 0 0.1841 -0.0076 3.6431 C 0 0 0 0 0 0 1.2049 1.0529 3.3232 C 0 0 0 0 0 0 1.6528 1.2669 2.0395 C 0 0 0 0 0 0 2.8347 2.5333 1.8871 S 0 0 0 0 0 0 2.7717 2.8372 3.6133 C 0 0 0 0 0 0 1.8592 1.9537 4.2632 C 0 0 0 0 0 0 1.7988 2.1534 5.6647 C 0 0 0 0 0 0 2.5329 3.1041 6.2725 N 0 0 0 0 0 0 3.3337 3.8547 5.5236 C 0 0 0 0 0 0 3.5265 3.8018 4.2099 N 0 0 0 0 0 0 0.7887 1.1729 6.7250 S 0 0 0 0 0 0 0.6159 2.1112 8.2756 C 0 0 0 0 0 0 -0.4506 1.5600 9.2204 C 0 0 0 0 0 0 -0.3709 1.8075 10.4217 O 0 0 0 0 0 0 -1.4261 0.8267 8.6557 N 0 0 0 0 0 0 -2.5431 0.1641 9.2449 C 0 0 0 0 0 0 -3.0960 0.6037 10.4736 C 0 0 0 0 0 0 -4.2140 -0.0391 11.0338 C 0 0 0 0 0 0 -4.8084 -1.1228 10.3675 C 0 0 0 0 0 0 -4.2799 -1.5636 9.1409 C 0 0 0 0 0 0 -3.1451 -0.9397 8.5683 C 0 0 0 0 0 0 -2.6315 -1.4481 7.2443 C 0 0 0 0 0 0 -2.1841 -0.7021 6.3789 O 0 0 0 0 0 0 -2.6306 -2.7661 7.0844 N 0 0 0 0 0 0 1.1981 0.5009 0.8392 C 0 0 0 0 0 0 0.4421 -1.6136 -0.8090 H 0 0 0 0 0 0 -0.7371 -2.3578 0.2626 H 0 0 0 0 0 0 -1.0322 -0.7469 -0.3854 H 0 0 0 0 0 0 -1.2704 0.1680 2.0659 H 0 0 0 0 0 0 -1.0629 -1.4654 2.6390 H 0 0 0 0 0 0 0.6704 -0.8311 4.1673 H 0 0 0 0 0 0 -0.5756 0.3765 4.3247 H 0 0 0 0 0 0 3.9051 4.6037 6.0522 H 0 0 0 0 0 0 1.5784 2.1310 8.7874 H 0 0 0 0 0 0 0.3591 3.1439 8.0396 H 0 0 0 0 0 0 -1.2918 0.6444 7.6655 H 0 0 0 0 0 0 -2.6808 1.4478 11.0040 H 0 0 0 0 0 0 -4.6199 0.3106 11.9719 H 0 0 0 0 0 0 -5.6760 -1.6074 10.7923 H 0 0 0 0 0 0 -4.7686 -2.3811 8.6316 H 0 0 0 0 0 0 -2.9372 -3.3585 7.8379 H 0 0 0 0 0 0 -2.2657 -3.1409 6.2243 H 0 0 0 0 0 0 2.0499 0.2708 0.1980 H 0 0 0 0 0 0 0.5396 1.1429 0.2528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02613985 > 2_R_29_4_1_3 > -54.7521 > 0.000114993 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC02613985-2382 $$$$ ZINC02613986 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.5365 -1.0143 -9.5091 C 0 0 0 0 0 0 -7.2697 0.1708 -9.3365 C 0 0 0 0 0 0 -7.3180 0.7910 -8.0755 C 0 0 0 0 0 0 -6.6467 0.2284 -6.9612 C 0 0 0 0 0 0 -5.9035 -0.9782 -7.1352 C 0 0 0 0 0 0 -5.8542 -1.5789 -8.4164 C 0 0 0 0 0 0 -5.1409 -1.6228 -6.0047 C 0 0 0 0 0 0 -4.5611 -0.9701 -5.1424 O 0 0 0 0 0 0 -5.1804 -2.9489 -5.9538 N 0 0 0 0 0 0 -6.6677 0.8645 -5.6850 N 0 0 0 0 0 0 -7.5668 1.7067 -5.1459 C 0 0 0 0 0 0 -8.5800 2.1039 -5.7174 O 0 0 0 0 0 0 -7.2788 2.1864 -3.7244 C 0 0 0 0 0 0 -6.1919 1.0778 -2.7735 S 0 0 0 0 0 0 -5.7276 1.9658 -1.3236 C 0 0 0 0 0 0 -4.6156 1.6013 -0.5246 C 0 0 0 0 0 0 -3.5939 0.5648 -0.5956 C 0 0 0 0 0 0 -2.7344 0.6447 0.4773 C 0 0 0 0 0 0 -3.0830 1.9338 1.5909 S 0 0 0 0 0 0 -4.4520 2.4397 0.6182 C 0 0 0 0 0 0 -5.2338 3.5018 0.9601 N 0 0 0 0 0 0 -6.2199 3.7041 0.0927 C 0 0 0 0 0 0 -6.5092 3.0146 -1.0056 N 0 0 0 0 0 0 -1.5833 -0.2785 0.7128 C 0 0 0 0 0 0 -1.7006 -1.5651 -0.1217 C 0 0 0 0 0 0 -2.1110 -1.2538 -1.5728 C 0 0 0 0 0 0 -3.4517 -0.4970 -1.6574 C 0 0 0 0 0 0 -6.4890 -1.4826 -10.4819 H 0 0 0 0 0 0 -7.7891 0.6151 -10.1732 H 0 0 0 0 0 0 -7.8729 1.7132 -7.9874 H 0 0 0 0 0 0 -5.2740 -2.4756 -8.5770 H 0 0 0 0 0 0 -5.7222 -3.4564 -6.6332 H 0 0 0 0 0 0 -4.7077 -3.4102 -5.1942 H 0 0 0 0 0 0 -5.9370 0.5678 -5.0449 H 0 0 0 0 0 0 -8.2189 2.3092 -3.1860 H 0 0 0 0 0 0 -6.8160 3.1714 -3.7859 H 0 0 0 0 0 0 -6.8736 4.5360 0.3106 H 0 0 0 0 0 0 -1.5084 -0.5273 1.7720 H 0 0 0 0 0 0 -0.6596 0.2394 0.4523 H 0 0 0 0 0 0 -2.4582 -2.2119 0.3227 H 0 0 0 0 0 0 -0.7628 -2.1205 -0.0931 H 0 0 0 0 0 0 -1.3321 -0.6368 -2.0232 H 0 0 0 0 0 0 -2.1583 -2.1651 -2.1696 H 0 0 0 0 0 0 -3.5453 -0.0650 -2.6545 H 0 0 0 0 0 0 -4.2698 -1.2122 -1.5625 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02613986 > -55.5573 > 0.000120282 > 1 > ZINC02613986-2383 $$$$ ZINC02614798 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3694 -13.0743 0.6058 C 0 0 0 0 0 0 -3.3946 -12.0304 0.1396 C 0 0 0 0 0 0 -4.6417 -12.0132 1.0319 C 0 0 0 0 0 0 -2.8097 -10.7357 0.1883 O 0 0 0 0 0 0 -2.2103 -10.2019 -0.9010 C 0 0 0 0 0 0 -2.1131 -10.7853 -1.9822 O 0 0 0 0 0 0 -1.6724 -8.8322 -0.6548 C 0 0 0 0 0 0 -1.0150 -8.1491 -1.7035 C 0 0 0 0 0 0 -0.4966 -6.8546 -1.5039 C 0 0 0 0 0 0 -0.6260 -6.2255 -0.2495 C 0 0 0 0 0 0 -1.2841 -6.8964 0.8009 C 0 0 0 0 0 0 -1.8026 -8.1911 0.6011 C 0 0 0 0 0 0 -0.0734 -4.8300 -0.0354 C 0 0 0 0 0 0 -1.3543 -3.6083 -0.4394 S 0 0 0 0 0 0 -0.4488 -2.1338 -0.1009 C 0 0 0 0 0 0 0.8180 -2.0611 0.3115 N 0 0 0 0 0 0 1.1024 -0.7052 0.4282 N 0 0 0 0 0 0 -0.0119 -0.0404 0.0881 C 0 0 0 0 0 0 -0.9807 -0.9137 -0.2484 N 0 0 0 0 0 0 -2.2882 -0.6341 -0.7132 N 0 0 0 0 0 0 -0.0968 1.4226 0.0820 C 0 0 0 0 0 0 -1.2718 2.0932 0.4926 C 0 0 0 0 0 0 -1.3324 3.5012 0.4759 C 0 0 0 0 0 0 -0.2193 4.2503 0.0516 C 0 0 0 0 0 0 0.9563 3.5918 -0.3536 C 0 0 0 0 0 0 1.0176 2.1839 -0.3372 C 0 0 0 0 0 0 -0.2791 5.6018 0.0351 F 0 0 0 0 0 0 -1.4966 -13.0842 -0.0480 H 0 0 0 0 0 0 -2.0245 -12.8677 1.6193 H 0 0 0 0 0 0 -2.7980 -14.0766 0.5946 H 0 0 0 0 0 0 -3.7125 -12.2683 -0.8770 H 0 0 0 0 0 0 -5.3594 -11.2703 0.6827 H 0 0 0 0 0 0 -5.1412 -12.9822 1.0269 H 0 0 0 0 0 0 -4.3880 -11.7716 2.0645 H 0 0 0 0 0 0 -0.9075 -8.6184 -2.6717 H 0 0 0 0 0 0 -0.0023 -6.3457 -2.3190 H 0 0 0 0 0 0 -1.3967 -6.4183 1.7633 H 0 0 0 0 0 0 -2.3023 -8.6824 1.4235 H 0 0 0 0 0 0 0.8033 -4.6732 -0.6654 H 0 0 0 0 0 0 0.2446 -4.7077 1.0009 H 0 0 0 0 0 0 -2.2104 -0.4222 -1.6979 H 0 0 0 0 0 0 -2.8082 -1.4992 -0.6393 H 0 0 0 0 0 0 -2.1299 1.5314 0.8313 H 0 0 0 0 0 0 -2.2305 4.0116 0.7909 H 0 0 0 0 0 0 1.8101 4.1702 -0.6745 H 0 0 0 0 0 0 1.9253 1.6845 -0.6460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02614798 > 27.1442 > 8.02395e-05 > 1 > ZINC02614798-2384 $$$$ ZINC02615938 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.3369 9.1550 -5.9746 C 0 0 0 0 0 0 11.4508 8.2907 -4.7148 C 0 0 0 0 0 0 10.0937 7.9986 -4.1042 C 0 0 0 0 0 0 9.6136 8.7813 -3.0341 C 0 0 0 0 0 0 8.3517 8.5107 -2.4705 C 0 0 0 0 0 0 7.5417 7.4629 -2.9549 C 0 0 0 0 0 0 8.0446 6.6850 -4.0392 C 0 0 0 0 0 0 9.3040 6.9467 -4.6097 C 0 0 0 0 0 0 6.8685 5.4476 -4.4743 S 0 0 0 0 0 0 5.8229 6.0548 -3.1864 C 0 0 0 0 0 0 6.2841 7.1000 -2.4877 N 0 0 0 0 0 0 4.5612 5.4492 -2.9562 N 0 0 0 0 0 0 3.6658 5.6702 -1.9783 C 0 0 0 0 0 0 3.8008 6.4661 -1.0523 O 0 0 0 0 0 0 2.3863 4.8417 -2.0456 C 0 0 0 0 0 0 2.2031 3.9849 -0.7785 C 0 0 0 0 0 0 0.8742 3.2400 -0.7743 C 0 0 0 0 0 0 0.8424 2.1135 -1.4196 N 0 0 0 0 0 0 -0.3459 1.3856 -1.4173 C 0 0 0 0 0 0 -0.4958 0.3569 -2.0755 O 0 0 0 0 0 0 -1.4774 1.8634 -0.5345 C 0 0 0 0 0 0 -2.6405 1.0811 -0.3564 C 0 0 0 0 0 0 -3.6731 1.5285 0.4879 C 0 0 0 0 0 0 -3.5433 2.7552 1.1630 C 0 0 0 0 0 0 -2.3871 3.5401 0.9895 C 0 0 0 0 0 0 -1.3448 3.1099 0.1289 C 0 0 0 0 0 0 -0.2048 3.8238 -0.0809 N 0 0 0 0 0 0 -0.1545 5.2225 0.3617 C 0 0 0 0 0 0 12.3205 9.3575 -6.3987 H 0 0 0 0 0 0 10.7391 8.6606 -6.7407 H 0 0 0 0 0 0 10.8666 10.1132 -5.7516 H 0 0 0 0 0 0 12.0826 8.7900 -3.9786 H 0 0 0 0 0 0 11.9481 7.3492 -4.9521 H 0 0 0 0 0 0 10.2100 9.5934 -2.6425 H 0 0 0 0 0 0 7.9816 9.1075 -1.6513 H 0 0 0 0 0 0 9.6553 6.3414 -5.4319 H 0 0 0 0 0 0 4.3112 4.7320 -3.6166 H 0 0 0 0 0 0 2.3863 4.2019 -2.9291 H 0 0 0 0 0 0 1.5525 5.5326 -2.1697 H 0 0 0 0 0 0 2.3281 4.5720 0.1319 H 0 0 0 0 0 0 3.0076 3.2490 -0.7340 H 0 0 0 0 0 0 -2.7429 0.1314 -0.8623 H 0 0 0 0 0 0 -4.5602 0.9261 0.6233 H 0 0 0 0 0 0 -4.3312 3.0942 1.8199 H 0 0 0 0 0 0 -2.3203 4.4671 1.5382 H 0 0 0 0 0 0 -1.1138 5.7170 0.2088 H 0 0 0 0 0 0 0.0944 5.2730 1.4221 H 0 0 0 0 0 0 0.5667 5.8309 -0.1808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02615938 > -18.7076 > 0.000136716 > 1 > ZINC02615938-2385 $$$$ ZINC02616355 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 14.2895 -8.8720 2.6610 C 0 0 0 0 0 0 14.7964 -7.7036 1.8091 C 0 0 0 0 0 0 13.6592 -6.9479 1.1500 C 0 0 0 0 0 0 13.0548 -5.8591 1.8101 C 0 0 0 0 0 0 11.9945 -5.1607 1.2013 C 0 0 0 0 0 0 11.5225 -5.5481 -0.0717 C 0 0 0 0 0 0 12.1329 -6.6351 -0.7316 C 0 0 0 0 0 0 13.1935 -7.3339 -0.1231 C 0 0 0 0 0 0 10.5197 -4.8931 -0.6860 N 0 0 0 0 0 0 9.3706 -4.2449 -0.2469 C 0 0 0 0 0 0 9.0280 -4.0676 1.0331 N 0 0 0 0 0 0 7.8277 -3.3841 1.1630 N 0 0 0 0 0 0 7.2954 -3.0669 -0.0226 C 0 0 0 0 0 0 8.2352 -3.5885 -1.4141 S 0 0 0 0 0 0 5.7765 -2.2009 -0.2476 S 0 0 0 0 0 0 5.3446 -1.8994 1.5037 C 0 0 0 0 0 0 4.0415 -1.1287 1.7227 C 0 0 0 0 0 0 3.7392 -0.7893 2.8634 O 0 0 0 0 0 0 3.3070 -0.8656 0.6273 N 0 0 0 0 0 0 2.0694 -0.1776 0.4942 C 0 0 0 0 0 0 1.2083 0.1161 1.5793 C 0 0 0 0 0 0 -0.0055 0.7953 1.3600 C 0 0 0 0 0 0 -0.3790 1.1865 0.0616 C 0 0 0 0 0 0 0.4620 0.8677 -1.0351 C 0 0 0 0 0 0 1.6801 0.1987 -0.8095 C 0 0 0 0 0 0 0.1172 1.2066 -2.3242 O 0 0 0 0 0 0 -1.2531 1.5527 -2.4944 C 0 0 0 0 0 0 -1.6831 2.5152 -1.3763 C 0 0 0 0 0 0 -1.5640 1.8627 -0.1172 O 0 0 0 0 0 0 15.1187 -9.4036 3.1280 H 0 0 0 0 0 0 13.6286 -8.5214 3.4543 H 0 0 0 0 0 0 13.7326 -9.5875 2.0554 H 0 0 0 0 0 0 15.4786 -8.0708 1.0412 H 0 0 0 0 0 0 15.3752 -7.0160 2.4273 H 0 0 0 0 0 0 13.3994 -5.5540 2.7873 H 0 0 0 0 0 0 11.5528 -4.3250 1.7237 H 0 0 0 0 0 0 11.7915 -6.9512 -1.7060 H 0 0 0 0 0 0 13.6459 -8.1697 -0.6363 H 0 0 0 0 0 0 10.5163 -5.0307 -1.6836 H 0 0 0 0 0 0 6.1516 -1.3424 1.9814 H 0 0 0 0 0 0 5.2638 -2.8539 2.0251 H 0 0 0 0 0 0 3.7409 -1.1768 -0.2300 H 0 0 0 0 0 0 1.4521 -0.1697 2.5912 H 0 0 0 0 0 0 -0.6513 1.0238 2.1947 H 0 0 0 0 0 0 2.3116 -0.0248 -1.6563 H 0 0 0 0 0 0 -1.3801 2.0222 -3.4699 H 0 0 0 0 0 0 -1.8669 0.6508 -2.4869 H 0 0 0 0 0 0 -1.0718 3.4188 -1.3852 H 0 0 0 0 0 0 -2.7190 2.8239 -1.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02616355 > -6.60183 > 7.79744e-05 > 1 > ZINC02616355-2386 $$$$ ZINC02616736 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.6085 -5.0665 14.4924 C 0 0 0 0 0 0 -5.3918 -5.2035 13.5651 C 0 0 0 0 0 0 -5.1881 -6.6545 13.1046 C 0 0 0 0 0 0 -5.4830 -4.2506 12.3811 C 0 0 0 0 0 0 -4.5161 -3.2377 12.2119 C 0 0 0 0 0 0 -4.5930 -2.3543 11.1181 C 0 0 0 0 0 0 -5.6358 -2.4750 10.1747 C 0 0 0 0 0 0 -6.6066 -3.4827 10.3476 C 0 0 0 0 0 0 -6.5297 -4.3661 11.4416 C 0 0 0 0 0 0 -5.7445 -1.6383 9.1259 N 0 0 0 0 0 0 -4.8312 -0.9741 8.3145 C 0 0 0 0 0 0 -3.5044 -0.9871 8.4781 N 0 0 0 0 0 0 -2.8520 -0.2311 7.5149 N 0 0 0 0 0 0 -3.7040 0.3289 6.6485 C 0 0 0 0 0 0 -5.3991 -0.0298 6.9480 S 0 0 0 0 0 0 -3.2381 1.3536 5.2927 S 0 0 0 0 0 0 -1.4233 1.3376 5.5170 C 0 0 0 0 0 0 -0.6354 2.1512 4.4884 C 0 0 0 0 0 0 0.5894 2.1833 4.5744 O 0 0 0 0 0 0 -1.3521 2.7852 3.5462 N 0 0 0 0 0 0 -0.9510 3.6097 2.4622 C 0 0 0 0 0 0 0.3940 3.9328 2.1602 C 0 0 0 0 0 0 0.6939 4.7598 1.0624 C 0 0 0 0 0 0 -0.3430 5.2685 0.2608 C 0 0 0 0 0 0 -1.6820 4.9509 0.5557 C 0 0 0 0 0 0 -1.9974 4.1187 1.6591 C 0 0 0 0 0 0 -3.2854 3.7635 2.0107 O 0 0 0 0 0 0 -4.3583 4.2598 1.2241 C 0 0 0 0 0 0 -7.5352 -5.3384 13.9868 H 0 0 0 0 0 0 -6.5094 -5.7083 15.3681 H 0 0 0 0 0 0 -6.7132 -4.0406 14.8471 H 0 0 0 0 0 0 -4.5118 -4.9255 14.1474 H 0 0 0 0 0 0 -4.2953 -6.7434 12.4846 H 0 0 0 0 0 0 -5.0644 -7.3236 13.9564 H 0 0 0 0 0 0 -6.0343 -7.0162 12.5203 H 0 0 0 0 0 0 -3.7073 -3.1288 12.9193 H 0 0 0 0 0 0 -3.8433 -1.5833 11.0171 H 0 0 0 0 0 0 -7.4163 -3.5959 9.6422 H 0 0 0 0 0 0 -7.2789 -5.1354 11.5554 H 0 0 0 0 0 0 -6.6773 -1.6035 8.7483 H 0 0 0 0 0 0 -1.0659 0.3080 5.4779 H 0 0 0 0 0 0 -1.1807 1.7223 6.5082 H 0 0 0 0 0 0 -2.3531 2.6566 3.6162 H 0 0 0 0 0 0 1.2153 3.5608 2.7527 H 0 0 0 0 0 0 1.7227 5.0021 0.8379 H 0 0 0 0 0 0 -0.1108 5.9035 -0.5820 H 0 0 0 0 0 0 -2.4495 5.3602 -0.0823 H 0 0 0 0 0 0 -5.3010 3.8921 1.6292 H 0 0 0 0 0 0 -4.2878 3.9164 0.1911 H 0 0 0 0 0 0 -4.3953 5.3499 1.2423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02616736 > -20.1523 > 9.17475e-05 > 1 > ZINC02616736-2387 $$$$ ZINC02616930 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3530 7.5511 5.2084 C 0 0 0 0 0 0 -0.0483 8.4331 4.1862 C 0 0 0 0 0 0 -0.1633 7.9705 2.8614 C 0 0 0 0 0 0 0.1222 6.6228 2.5530 C 0 0 0 0 0 0 0.5308 5.7451 3.5770 C 0 0 0 0 0 0 0.6429 6.2067 4.9034 C 0 0 0 0 0 0 0.0339 6.1601 1.2660 O 0 0 0 0 0 0 -1.2193 6.0975 0.7122 C 0 0 0 0 0 0 -2.1225 5.0929 1.1154 C 0 0 0 0 0 0 -3.4040 5.0215 0.5368 C 0 0 0 0 0 0 -3.7817 5.9492 -0.4520 C 0 0 0 0 0 0 -2.8813 6.9520 -0.8609 C 0 0 0 0 0 0 -1.5961 7.0362 -0.2730 C 0 0 0 0 0 0 -0.6261 8.0076 -0.6338 N 0 0 0 0 0 0 -0.8213 9.2507 -1.0962 C 0 0 0 0 0 0 -1.9213 9.7178 -1.3860 O 0 0 0 0 0 0 0.4318 10.1158 -1.2381 C 0 0 0 0 0 0 0.1340 11.4856 -0.8222 N 0 0 0 0 0 0 0.1401 11.8895 0.4484 C 0 0 0 0 0 0 0.3501 11.1889 1.4395 O 0 0 0 0 0 0 -0.1416 13.3892 0.4925 C 0 0 0 0 0 0 1.0412 14.1537 1.1435 C 0 0 0 0 0 0 1.0487 15.6733 0.8776 C 0 0 0 0 0 0 0.2047 16.5229 1.8451 C 0 0 0 0 0 0 -1.1392 15.9284 2.3032 C 0 0 0 0 0 0 -1.9187 15.1438 1.2351 C 0 0 0 0 0 0 -1.5047 13.6616 1.1677 C 0 0 0 0 0 0 -0.2128 13.6235 -0.9396 N 0 0 0 0 0 0 -0.0358 12.5144 -1.6600 C 0 0 0 0 0 0 -0.0076 12.4738 -2.8858 O 0 0 0 0 0 0 -5.3478 5.8501 -1.1674 Cl 0 0 0 0 0 0 0.4414 7.9072 6.2249 H 0 0 0 0 0 0 -0.2656 9.4671 4.4129 H 0 0 0 0 0 0 -0.4697 8.6588 2.0874 H 0 0 0 0 0 0 0.7590 4.7157 3.3428 H 0 0 0 0 0 0 0.9545 5.5304 5.6860 H 0 0 0 0 0 0 -1.8310 4.3784 1.8708 H 0 0 0 0 0 0 -4.0975 4.2537 0.8469 H 0 0 0 0 0 0 -3.1929 7.6440 -1.6291 H 0 0 0 0 0 0 0.3155 7.7833 -0.3490 H 0 0 0 0 0 0 1.2499 9.7147 -0.6374 H 0 0 0 0 0 0 0.7607 10.0819 -2.2779 H 0 0 0 0 0 0 1.0699 13.9606 2.2173 H 0 0 0 0 0 0 1.9772 13.7452 0.7573 H 0 0 0 0 0 0 0.7463 15.8842 -0.1476 H 0 0 0 0 0 0 2.0773 16.0312 0.9392 H 0 0 0 0 0 0 0.0242 17.4909 1.3751 H 0 0 0 0 0 0 0.7960 16.7429 2.7353 H 0 0 0 0 0 0 -1.7614 16.7492 2.6632 H 0 0 0 0 0 0 -0.9789 15.2936 3.1759 H 0 0 0 0 0 0 -1.8491 15.6260 0.2596 H 0 0 0 0 0 0 -2.9756 15.1752 1.5034 H 0 0 0 0 0 0 -2.2820 13.1110 0.6335 H 0 0 0 0 0 0 -1.5053 13.2398 2.1746 H 0 0 0 0 0 0 -0.3694 14.5279 -1.3525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 M END > ZINC02616930 > -21.3896 > 0.000117876 > 1 > ZINC02616930-2388 $$$$ ZINC02616931 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -12.6869 -1.8394 -0.6781 C 0 0 0 0 0 0 -11.8442 -1.2480 0.4727 C 0 0 0 0 0 0 -11.4071 -2.4148 1.3805 C 0 0 0 0 0 0 -12.7496 -0.2896 1.2715 C 0 0 0 0 0 0 -10.6006 -0.4878 -0.0233 C 0 0 0 0 0 0 -10.2870 -0.3601 -1.3967 C 0 0 0 0 0 0 -9.1409 0.3425 -1.8128 C 0 0 0 0 0 0 -8.2754 0.9379 -0.8650 C 0 0 0 0 0 0 -8.5779 0.8173 0.5081 C 0 0 0 0 0 0 -9.7319 0.1093 0.9186 C 0 0 0 0 0 0 -7.6625 1.4411 1.3960 N 0 0 0 0 0 0 -7.6410 1.5235 2.7363 C 0 0 0 0 0 0 -8.4829 1.0298 3.4821 O 0 0 0 0 0 0 -6.4724 2.2934 3.3538 C 0 0 0 0 0 0 -5.2814 2.9842 2.1530 S 0 0 0 0 0 0 -4.1728 3.7430 3.2923 C 0 0 0 0 0 0 -4.2524 3.7617 4.6362 N 0 0 0 0 0 0 -3.1337 4.4938 5.1320 N 0 0 0 0 0 0 -2.4593 4.8656 4.0751 C 0 0 0 0 0 0 -3.0790 4.4179 2.9784 N 0 0 0 0 0 0 -2.4121 4.7821 1.8654 C 0 0 0 0 0 0 -2.6362 4.5709 0.5085 C 0 0 0 0 0 0 -1.6794 5.1304 -0.3655 C 0 0 0 0 0 0 -0.5689 5.8569 0.1201 C 0 0 0 0 0 0 -0.3598 6.0599 1.5021 C 0 0 0 0 0 0 -1.3063 5.5059 2.3577 C 0 0 0 0 0 0 -1.3540 5.5461 3.7284 N 0 0 0 0 0 0 -0.6706 6.0075 4.3077 H 0 0 0 0 0 0 -7.1339 1.6419 -1.1982 O 0 0 0 0 0 0 -6.8069 1.7780 -2.5732 C 0 0 0 0 0 0 -12.1148 -2.5544 -1.2706 H 0 0 0 0 0 0 -13.5593 -2.3710 -0.2963 H 0 0 0 0 0 0 -13.0576 -1.0620 -1.3472 H 0 0 0 0 0 0 -10.8723 -2.0700 2.2658 H 0 0 0 0 0 0 -12.2640 -2.9905 1.7314 H 0 0 0 0 0 0 -10.7463 -3.1003 0.8487 H 0 0 0 0 0 0 -13.0584 0.5597 0.6610 H 0 0 0 0 0 0 -13.6538 -0.7906 1.6185 H 0 0 0 0 0 0 -12.2496 0.1101 2.1540 H 0 0 0 0 0 0 -10.9123 -0.7944 -2.1607 H 0 0 0 0 0 0 -8.9499 0.4088 -2.8722 H 0 0 0 0 0 0 -9.9698 0.0127 1.9650 H 0 0 0 0 0 0 -6.8924 1.9038 0.9318 H 0 0 0 0 0 0 -5.9459 1.6236 4.0345 H 0 0 0 0 0 0 -6.8809 3.1037 3.9586 H 0 0 0 0 0 0 -3.4844 4.0159 0.1357 H 0 0 0 0 0 0 -1.7998 4.9997 -1.4315 H 0 0 0 0 0 0 0.1398 6.2685 -0.5843 H 0 0 0 0 0 0 0.4926 6.6169 1.8628 H 0 0 0 0 0 0 -5.8867 2.3544 -2.6683 H 0 0 0 0 0 0 -6.6370 0.8071 -3.0406 H 0 0 0 0 0 0 -7.5872 2.3113 -3.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02616931 > 1.88242 > 7.52639e-05 > 1 > ZINC02616931-2389 $$$$ ZINC02617208 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7599 -1.6205 -2.5280 C 0 0 0 0 0 0 4.5284 -0.7355 -1.5620 C 0 0 0 0 0 0 5.8820 -1.0272 -1.2901 C 0 0 0 0 0 0 6.6180 -0.2263 -0.3973 C 0 0 0 0 0 0 6.0026 0.8741 0.2262 C 0 0 0 0 0 0 4.6533 1.1710 -0.0422 C 0 0 0 0 0 0 3.9026 0.3675 -0.9298 C 0 0 0 0 0 0 2.6163 0.6522 -1.2185 N 0 0 0 0 0 0 1.5221 1.0627 -0.4970 C 0 0 0 0 0 0 0.4072 1.0621 -1.1983 N 0 0 0 0 0 0 -0.6418 1.4458 -0.4727 C 0 0 0 0 0 0 -0.6498 1.8267 0.8001 N 0 0 0 0 0 0 0.5496 1.7636 1.3316 C 0 0 0 0 0 0 1.6821 1.3969 0.7751 N 0 0 0 0 0 0 0.6250 2.1348 2.6351 N 0 0 0 0 0 0 -1.9863 1.4647 -1.1831 C 0 0 0 0 0 0 -2.1763 0.3584 -2.0549 O 0 0 0 0 0 0 -2.3364 -0.8617 -1.5286 C 0 0 0 0 0 0 -2.4125 -1.1100 -0.3252 O 0 0 0 0 0 0 -2.4346 -1.9339 -2.5864 C 0 0 0 0 0 0 -3.7436 -1.9827 -3.3519 C 0 0 0 0 0 0 -3.4365 -3.0460 -2.3302 C 0 0 0 0 0 0 -1.1607 -2.2621 -3.3155 C 0 0 0 0 0 0 -0.3287 -3.3104 -2.8644 C 0 0 0 0 0 0 0.8575 -3.6298 -3.5533 C 0 0 0 0 0 0 1.2263 -2.8981 -4.6973 C 0 0 0 0 0 0 0.4095 -1.8452 -5.1492 C 0 0 0 0 0 0 -0.7789 -1.5303 -4.4617 C 0 0 0 0 0 0 2.6811 -3.2852 -5.5383 Cl 0 0 0 0 0 0 3.4674 -1.0538 -3.4120 H 0 0 0 0 0 0 4.3579 -2.4706 -2.8566 H 0 0 0 0 0 0 2.8603 -2.0098 -2.0505 H 0 0 0 0 0 0 6.3641 -1.8686 -1.7658 H 0 0 0 0 0 0 7.6540 -0.4549 -0.1925 H 0 0 0 0 0 0 6.5633 1.4942 0.9097 H 0 0 0 0 0 0 4.1998 2.0246 0.4401 H 0 0 0 0 0 0 2.3261 0.3169 -2.1201 H 0 0 0 0 0 0 -0.2436 2.1458 3.1418 H 0 0 0 0 0 0 1.4577 1.8489 3.1224 H 0 0 0 0 0 0 -2.7944 1.5043 -0.4507 H 0 0 0 0 0 0 -2.0494 2.3808 -1.7695 H 0 0 0 0 0 0 -4.5236 -1.2685 -3.0937 H 0 0 0 0 0 0 -3.7083 -2.2728 -4.4000 H 0 0 0 0 0 0 -3.1991 -4.0406 -2.7017 H 0 0 0 0 0 0 -4.0168 -3.0224 -1.4092 H 0 0 0 0 0 0 -0.6020 -3.8761 -1.9848 H 0 0 0 0 0 0 1.4867 -4.4352 -3.2038 H 0 0 0 0 0 0 0.6948 -1.2809 -6.0248 H 0 0 0 0 0 0 -1.3998 -0.7198 -4.8158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02617208 > -217.498 > 8.32663e-05 > 1 > ZINC02617208-2390 $$$$ ZINC02617859 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7856 -0.5789 0.0563 C 0 0 0 0 0 0 0.5491 -0.0252 0.7739 C 0 0 0 0 0 0 0.3705 1.4846 0.5583 C 0 0 0 0 0 0 -0.8673 2.0402 1.2763 C 0 0 0 0 0 0 -1.0298 3.5316 1.0532 C 0 0 0 0 0 0 -1.8648 4.0069 0.0213 C 0 0 0 0 0 0 -2.0122 5.3917 -0.1876 C 0 0 0 0 0 0 -1.3380 6.3308 0.6197 C 0 0 0 0 0 0 -0.4960 5.8293 1.6559 C 0 0 0 0 0 0 -0.3410 4.4477 1.8729 C 0 0 0 0 0 0 0.2427 7.1746 2.5214 S 0 0 0 0 0 0 -0.6389 8.2780 1.4610 C 0 0 0 0 0 0 -1.3960 7.7156 0.5104 N 0 0 0 0 0 0 -0.4810 9.6777 1.6026 N 0 0 0 0 0 0 -1.2328 10.6761 1.1114 C 0 0 0 0 0 0 -2.3158 10.5448 0.5449 O 0 0 0 0 0 0 -0.7038 12.0472 1.4229 C 0 0 0 0 0 0 0.6802 12.3295 1.3570 C 0 0 0 0 0 0 1.1575 13.6247 1.6395 C 0 0 0 0 0 0 0.2644 14.6573 1.9956 C 0 0 0 0 0 0 -1.1229 14.3817 2.0350 C 0 0 0 0 0 0 -1.5995 13.0880 1.7468 C 0 0 0 0 0 0 0.8140 15.9438 2.2469 N 0 0 0 0 0 0 0.2939 16.9573 2.9600 C 0 0 0 0 0 0 -0.7751 16.9153 3.5623 O 0 0 0 0 0 0 1.1350 18.2248 3.0240 C 0 0 0 0 0 0 1.8867 -1.6512 0.2261 H 0 0 0 0 0 0 1.7222 -0.4189 -1.0206 H 0 0 0 0 0 0 2.6978 -0.0996 0.4130 H 0 0 0 0 0 0 0.6284 -0.2368 1.8411 H 0 0 0 0 0 0 -0.3376 -0.5535 0.4206 H 0 0 0 0 0 0 1.2599 2.0100 0.9088 H 0 0 0 0 0 0 0.2917 1.6932 -0.5097 H 0 0 0 0 0 0 -1.7642 1.5243 0.9299 H 0 0 0 0 0 0 -0.8002 1.8453 2.3476 H 0 0 0 0 0 0 -2.3939 3.3115 -0.6153 H 0 0 0 0 0 0 -2.6515 5.7580 -0.9761 H 0 0 0 0 0 0 0.3057 4.0993 2.6643 H 0 0 0 0 0 0 0.2872 9.9755 2.1790 H 0 0 0 0 0 0 1.3850 11.5621 1.0716 H 0 0 0 0 0 0 2.2191 13.8163 1.5805 H 0 0 0 0 0 0 -1.8423 15.1519 2.2723 H 0 0 0 0 0 0 -2.6630 12.8933 1.7744 H 0 0 0 0 0 0 1.7373 16.1036 1.8791 H 0 0 0 0 0 0 1.3249 18.6110 2.0226 H 0 0 0 0 0 0 0.6133 18.9965 3.5910 H 0 0 0 0 0 0 2.0875 18.0285 3.5158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02617859 > -6.99315 > 8.83804e-05 > 1 > ZINC02617859-2391 $$$$ ZINC02618237 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.1570 -2.1185 0.2604 C 0 0 0 0 0 0 6.7419 -1.6675 -0.0367 C 0 0 0 0 0 0 5.9701 -1.0494 0.9674 C 0 0 0 0 0 0 4.6561 -0.6255 0.6906 C 0 0 0 0 0 0 4.1026 -0.8094 -0.5951 C 0 0 0 0 0 0 4.8765 -1.4331 -1.5957 C 0 0 0 0 0 0 6.1908 -1.8573 -1.3198 C 0 0 0 0 0 0 2.8454 -0.4274 -0.8870 N 0 0 0 0 0 0 2.0295 0.6225 -0.4798 C 0 0 0 0 0 0 2.3512 1.5330 0.4448 N 0 0 0 0 0 0 1.3364 2.4584 0.6409 N 0 0 0 0 0 0 0.2776 2.2237 -0.1442 C 0 0 0 0 0 0 0.4417 0.8269 -1.1998 S 0 0 0 0 0 0 -1.1929 3.1855 -0.1721 S 0 0 0 0 0 0 -0.7048 4.4773 1.0119 C 0 0 0 0 0 0 -1.8302 5.4772 1.1608 C 0 0 0 0 0 0 -1.7885 6.5461 0.3753 N 0 0 0 0 0 0 -3.5573 9.0007 -0.3104 H 0 0 0 0 0 0 -2.7990 7.4166 0.4685 C 0 0 0 0 0 0 -2.7574 8.5090 -0.3453 O 0 0 0 0 0 0 -3.8669 7.2173 1.3640 C 0 0 0 0 0 0 -4.9499 8.1176 1.4975 C 0 0 0 0 0 0 -5.9790 7.8413 2.4183 C 0 0 0 0 0 0 -5.9267 6.6740 3.2020 C 0 0 0 0 0 0 -4.8429 5.7863 3.0641 C 0 0 0 0 0 0 -3.8034 6.0420 2.1506 C 0 0 0 0 0 0 -2.7802 5.1836 2.0408 N 0 0 0 0 0 0 8.2607 -2.4106 1.3058 H 0 0 0 0 0 0 8.4316 -2.9748 -0.3562 H 0 0 0 0 0 0 8.8592 -1.3095 0.0584 H 0 0 0 0 0 0 6.3791 -0.8959 1.9553 H 0 0 0 0 0 0 4.0808 -0.1614 1.4782 H 0 0 0 0 0 0 4.4761 -1.5865 -2.5868 H 0 0 0 0 0 0 6.7732 -2.3271 -2.0989 H 0 0 0 0 0 0 2.4639 -0.9101 -1.6843 H 0 0 0 0 0 0 -0.4788 4.0314 1.9812 H 0 0 0 0 0 0 0.1971 4.9822 0.6632 H 0 0 0 0 0 0 -5.0074 9.0210 0.9112 H 0 0 0 0 0 0 -6.8109 8.5253 2.5268 H 0 0 0 0 0 0 -6.7149 6.4594 3.9094 H 0 0 0 0 0 0 -4.7916 4.8888 3.6606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02618237 > -109.744 > 9.44052e-05 > 1 > ZINC02618237-2392 $$$$ ZINC02618327 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -11.2263 2.9233 -3.7188 C 0 0 0 0 0 0 -9.9476 2.2720 -3.2238 C 0 0 0 0 0 0 -9.4124 2.6569 -1.9773 C 0 0 0 0 0 0 -8.2283 2.0669 -1.4961 C 0 0 0 0 0 0 -7.5566 1.0877 -2.2630 C 0 0 0 0 0 0 -8.1039 0.6932 -3.5023 C 0 0 0 0 0 0 -9.2907 1.2805 -3.9902 C 0 0 0 0 0 0 -9.8444 0.8330 -5.3308 C 0 0 0 0 0 0 -6.2989 0.4371 -1.7637 C 0 0 0 0 0 0 -5.9944 -0.7113 -2.0799 O 0 0 0 0 0 0 -5.5053 1.2067 -1.0196 N 0 0 0 0 0 0 -4.2287 0.7704 -0.4818 C 0 0 0 0 0 0 -3.5483 1.9362 0.2290 C 0 0 0 0 0 0 -4.1000 3.0310 0.3517 O 0 0 0 0 0 0 -2.3237 1.6181 0.6796 O 0 0 0 0 0 0 -1.5336 2.5832 1.3847 C 0 0 1 0 0 0 -1.6903 3.5845 0.9771 H 0 0 0 0 0 0 -1.9093 2.5780 2.8788 C 0 0 0 0 0 0 -0.0394 2.2761 1.1875 C 0 0 0 0 0 0 0.7896 2.9322 1.8144 O 0 0 0 0 0 0 0.2490 1.2811 0.3294 N 0 0 0 0 0 0 1.4994 0.7719 -0.0911 C 0 0 0 0 0 0 1.4339 -0.3631 -0.9272 C 0 0 0 0 0 0 2.6254 -0.9419 -1.4043 C 0 0 0 0 0 0 3.8531 -0.3701 -1.0363 C 0 0 0 0 0 0 3.8309 0.7615 -0.2040 C 0 0 0 0 0 0 2.6877 1.3135 0.2496 N 0 0 0 0 0 0 5.3423 -1.0398 -1.5931 Cl 0 0 0 0 0 0 -12.0077 2.1752 -3.8535 H 0 0 0 0 0 0 -11.5944 3.6676 -3.0124 H 0 0 0 0 0 0 -11.0556 3.4235 -4.6722 H 0 0 0 0 0 0 -9.9113 3.4053 -1.3785 H 0 0 0 0 0 0 -7.8501 2.3684 -0.5303 H 0 0 0 0 0 0 -7.6006 -0.0697 -4.0801 H 0 0 0 0 0 0 -10.8474 0.4230 -5.2116 H 0 0 0 0 0 0 -9.8913 1.6728 -6.0243 H 0 0 0 0 0 0 -9.2202 0.0614 -5.7819 H 0 0 0 0 0 0 -5.7717 2.1636 -0.8339 H 0 0 0 0 0 0 -3.5919 0.4059 -1.2884 H 0 0 0 0 0 0 -4.3840 -0.0497 0.2200 H 0 0 0 0 0 0 -2.9548 2.8485 3.0254 H 0 0 0 0 0 0 -1.7487 1.5967 3.3260 H 0 0 0 0 0 0 -1.3090 3.2977 3.4373 H 0 0 0 0 0 0 -0.5674 0.8346 -0.0533 H 0 0 0 0 0 0 0.4886 -0.8024 -1.2085 H 0 0 0 0 0 0 2.5974 -1.8120 -2.0435 H 0 0 0 0 0 0 4.7501 1.2372 0.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC02618327 > 16_S_15_19_18_17 > -61.9963 > 8.31436e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC02618327-2393 $$$$ ZINC02618640 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.3854 12.0662 -2.4944 C 0 0 0 0 0 0 -6.4948 12.2002 -1.2553 C 0 0 0 0 0 0 -6.9175 11.3016 -0.1405 C 0 0 0 0 0 0 -6.3694 10.0798 0.1721 C 0 0 0 0 0 0 -7.0311 9.4719 1.3083 C 0 0 0 0 0 0 -8.0849 10.2800 1.8208 C 0 0 0 0 0 0 -8.2408 11.7650 0.8979 S 0 0 0 0 0 0 -8.8854 9.9757 2.8797 N 0 0 0 0 0 0 -8.5830 8.7988 3.4208 C 0 0 0 0 0 0 -7.6358 7.9380 3.0567 N 0 0 0 0 0 0 -6.8562 8.2587 2.0085 C 0 0 0 0 0 0 -5.6124 7.0917 1.5548 S 0 0 0 0 0 0 -5.7600 5.7227 2.7533 C 0 0 0 0 0 0 -4.7648 4.5796 2.5549 C 0 0 0 0 0 0 -4.7265 3.6760 3.3862 O 0 0 0 0 0 0 -3.9794 4.6485 1.4656 N 0 0 0 0 0 0 -2.9686 3.7619 1.0057 C 0 0 0 0 0 0 -2.1002 4.2408 0.0035 C 0 0 0 0 0 0 -1.0806 3.4216 -0.5169 C 0 0 0 0 0 0 -0.9197 2.0955 -0.0503 C 0 0 0 0 0 0 -1.7880 1.6171 0.9527 C 0 0 0 0 0 0 -2.8076 2.4365 1.4733 C 0 0 0 0 0 0 0.0935 1.2098 -0.5104 N 0 0 0 0 0 0 0.8505 1.2797 -1.6190 C 0 0 0 0 0 0 0.7738 2.1604 -2.4710 O 0 0 0 0 0 0 1.8561 0.1518 -1.8055 C 0 0 0 0 0 0 -7.0497 12.7315 -3.2901 H 0 0 0 0 0 0 -7.3681 11.0470 -2.8815 H 0 0 0 0 0 0 -8.4210 12.3187 -2.2643 H 0 0 0 0 0 0 -6.5069 13.2354 -0.9115 H 0 0 0 0 0 0 -5.4603 11.9880 -1.5276 H 0 0 0 0 0 0 -5.5483 9.6122 -0.3525 H 0 0 0 0 0 0 -9.1860 8.5028 4.2669 H 0 0 0 0 0 0 -6.7690 5.3129 2.7011 H 0 0 0 0 0 0 -5.6323 6.1206 3.7605 H 0 0 0 0 0 0 -4.1159 5.4910 0.9258 H 0 0 0 0 0 0 -2.2002 5.2476 -0.3746 H 0 0 0 0 0 0 -0.4296 3.8384 -1.2704 H 0 0 0 0 0 0 -1.6894 0.6106 1.3315 H 0 0 0 0 0 0 -3.4578 2.0201 2.2274 H 0 0 0 0 0 0 0.2387 0.3900 0.0558 H 0 0 0 0 0 0 1.3450 -0.8067 -1.8937 H 0 0 0 0 0 0 2.4384 0.3101 -2.7139 H 0 0 0 0 0 0 2.5470 0.1097 -0.9637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02618640 > -66.5813 > 9.96654e-05 > 1 > ZINC02618640-2394 $$$$ ZINC02619411 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0487 -0.3305 0.5641 C 0 0 0 0 0 0 -0.4575 1.0712 0.6255 C 0 0 0 0 0 0 0.6938 1.2193 1.0245 O 0 0 0 0 0 0 -1.2745 2.0685 0.2454 N 0 0 0 0 0 0 -1.0126 3.4644 0.1808 C 0 0 0 0 0 0 0.2870 4.0127 0.0734 C 0 0 0 0 0 0 0.4694 5.4062 -0.0120 C 0 0 0 0 0 0 -0.6450 6.2774 -0.0046 C 0 0 0 0 0 0 -1.9394 5.7288 0.1053 C 0 0 0 0 0 0 -2.1220 4.3351 0.1866 C 0 0 0 0 0 0 -0.5352 7.6936 -0.0610 N 0 0 0 0 0 0 0.4720 8.4444 -0.5399 C 0 0 0 0 0 0 1.4860 7.9955 -1.0671 O 0 0 0 0 0 0 0.2923 9.9601 -0.4369 C 0 0 0 0 0 0 1.5174 10.6493 0.1898 C 0 0 0 0 0 0 1.3575 12.1724 0.2732 C 0 0 0 0 0 0 2.7937 12.9393 1.0756 S 0 0 0 0 0 0 2.4386 14.6482 0.8169 C 0 0 0 0 0 0 3.4099 15.5653 0.7716 N 0 0 0 0 0 0 2.8646 16.8275 0.5718 C 0 0 0 0 0 0 3.5728 18.0434 0.4639 C 0 0 0 0 0 0 2.9036 19.2663 0.2603 C 0 0 0 0 0 0 1.4994 19.2925 0.1606 C 0 0 0 0 0 0 0.7642 18.0965 0.2646 C 0 0 0 0 0 0 1.4436 16.8805 0.4675 C 0 0 0 0 0 0 0.7835 15.2578 0.6333 S 0 0 0 0 0 0 -0.3017 -1.0690 0.8573 H 0 0 0 0 0 0 -1.8970 -0.4190 1.2426 H 0 0 0 0 0 0 -1.3770 -0.5652 -0.4483 H 0 0 0 0 0 0 -2.2147 1.7905 0.0176 H 0 0 0 0 0 0 1.1640 3.3830 0.0488 H 0 0 0 0 0 0 1.4792 5.7839 -0.0769 H 0 0 0 0 0 0 -2.8075 6.3711 0.1195 H 0 0 0 0 0 0 -3.1254 3.9429 0.2624 H 0 0 0 0 0 0 -1.3374 8.2051 0.2667 H 0 0 0 0 0 0 0.1269 10.3442 -1.4440 H 0 0 0 0 0 0 -0.6010 10.1961 0.1419 H 0 0 0 0 0 0 1.6908 10.2460 1.1887 H 0 0 0 0 0 0 2.4117 10.4144 -0.3907 H 0 0 0 0 0 0 1.2443 12.5909 -0.7278 H 0 0 0 0 0 0 0.4596 12.4201 0.8398 H 0 0 0 0 0 0 4.6491 18.0202 0.5410 H 0 0 0 0 0 0 3.4693 20.1844 0.1810 H 0 0 0 0 0 0 0.9878 20.2334 0.0047 H 0 0 0 0 0 0 -0.3134 18.1065 0.1905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC02619411 > -13.2461 > 8.296e-05 > 1 > ZINC02619411-2395 $$$$ ZINC02619809 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 11.8453 -0.7414 7.4114 C 0 0 0 0 0 0 11.3533 -1.9297 6.8044 O 0 0 0 0 0 0 12.0300 -3.1178 7.0142 C 0 0 0 0 0 0 13.1967 -3.1912 7.8203 C 0 0 0 0 0 0 13.8650 -4.4128 8.0167 C 0 0 0 0 0 0 13.3807 -5.5827 7.4122 C 0 0 0 0 0 0 12.2284 -5.5289 6.6119 C 0 0 0 0 0 0 11.5417 -4.3097 6.4019 C 0 0 0 0 0 0 10.3405 -4.3271 5.5512 C 0 0 0 0 0 0 9.5837 -3.2585 5.2623 N 0 0 0 0 0 0 9.7407 -2.3176 5.5869 H 0 0 0 0 0 0 8.6179 -3.7283 4.4725 C 0 0 0 0 0 0 8.7318 -5.0368 4.2546 N 0 0 0 0 0 0 9.8556 -5.4281 4.9579 N 0 0 0 0 0 0 7.3661 -2.6732 3.8336 S 0 0 0 0 0 0 6.4906 -3.8843 2.7805 C 0 0 0 0 0 0 5.2952 -3.3210 2.0112 C 0 0 0 0 0 0 4.7713 -4.0097 1.1399 O 0 0 0 0 0 0 4.8963 -2.0812 2.3462 N 0 0 0 0 0 0 3.8370 -1.2868 1.8277 C 0 0 0 0 0 0 2.7606 -1.8136 1.0560 C 0 0 0 0 0 0 1.7280 -0.9727 0.5819 C 0 0 0 0 0 0 1.7935 0.3915 0.9004 C 0 0 0 0 0 0 2.8256 0.9077 1.6537 C 0 0 0 0 0 0 3.8634 0.0956 2.1372 C 0 0 0 0 0 0 2.6457 2.2431 1.8179 O 0 0 0 0 0 0 1.4583 2.5565 1.1351 C 0 0 0 0 0 0 0.9319 1.3850 0.5667 O 0 0 0 0 0 0 14.2002 -7.0803 7.6534 Cl 0 0 0 0 0 0 12.8518 -0.5021 7.0650 H 0 0 0 0 0 0 11.1996 0.0943 7.1416 H 0 0 0 0 0 0 11.8438 -0.8177 8.4997 H 0 0 0 0 0 0 13.6093 -2.3211 8.3069 H 0 0 0 0 0 0 14.7516 -4.4548 8.6324 H 0 0 0 0 0 0 11.8727 -6.4418 6.1558 H 0 0 0 0 0 0 6.1370 -4.7105 3.3984 H 0 0 0 0 0 0 7.1934 -4.3046 2.0600 H 0 0 0 0 0 0 5.4860 -1.6458 3.0407 H 0 0 0 0 0 0 2.6999 -2.8649 0.8188 H 0 0 0 0 0 0 0.9120 -1.3672 -0.0048 H 0 0 0 0 0 0 4.6573 0.5317 2.7246 H 0 0 0 0 0 0 1.6689 3.2815 0.3479 H 0 0 0 0 0 0 0.7353 2.9812 1.8325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02619809 > -7.73851 > 0.000144159 > 1 > ZINC02619809-2396 $$$$ ZINC02620278 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.6289 -0.3968 2.9915 C 0 0 0 0 0 0 8.2029 -0.9843 1.6888 C 0 0 0 0 0 0 8.4090 -2.4983 1.8559 C 0 0 0 0 0 0 7.3127 -0.6876 0.4554 C 0 0 0 0 0 0 7.5744 0.6539 -0.2818 C 0 0 1 0 0 0 6.4056 0.9997 -1.2005 C 0 0 0 0 0 0 6.1097 0.3640 -2.2114 O 0 0 0 0 0 0 5.8118 2.1015 -0.7411 N 0 0 0 0 0 0 6.4659 2.6051 0.3109 C 0 0 0 0 0 0 6.1881 3.6401 0.9111 O 0 0 0 0 0 0 7.4912 1.8028 0.6007 N 0 0 0 0 0 0 4.6792 2.7667 -1.3834 C 0 0 0 0 0 0 3.4002 2.4853 -0.5930 C 0 0 0 0 0 0 3.2221 1.3745 -0.0962 O 0 0 0 0 0 0 2.5418 3.5091 -0.4828 N 0 0 0 0 0 0 1.3535 3.5878 0.2896 C 0 0 0 0 0 0 0.5485 2.4684 0.6115 C 0 0 0 0 0 0 -0.6229 2.6358 1.3752 C 0 0 0 0 0 0 -1.0023 3.9181 1.8144 C 0 0 0 0 0 0 -0.2124 5.0362 1.4862 C 0 0 0 0 0 0 0.9633 4.8729 0.7253 C 0 0 0 0 0 0 1.7271 5.9629 0.3944 O 0 0 0 0 0 0 2.4726 6.5270 1.3966 C 0 0 0 0 0 0 2.1674 7.8311 1.8346 C 0 0 0 0 0 0 2.9320 8.4341 2.8528 C 0 0 0 0 0 0 4.0098 7.7359 3.4317 C 0 0 0 0 0 0 4.3227 6.4352 2.9911 C 0 0 0 0 0 0 3.5565 5.8318 1.9756 C 0 0 0 0 0 0 -1.6005 1.2705 1.7685 Cl 0 0 0 0 0 0 8.9062 0.6572 -1.0604 C 0 0 0 0 0 0 6.6395 -0.8027 3.2066 H 0 0 0 0 0 0 8.2693 -0.6322 3.8422 H 0 0 0 0 0 0 7.5359 0.6870 2.9568 H 0 0 0 0 0 0 9.1894 -0.5499 1.5261 H 0 0 0 0 0 0 7.4609 -3.0140 2.0142 H 0 0 0 0 0 0 8.8806 -2.9346 0.9746 H 0 0 0 0 0 0 9.0524 -2.7191 2.7084 H 0 0 0 0 0 0 6.2626 -0.7639 0.7468 H 0 0 0 0 0 0 7.4455 -1.4836 -0.2799 H 0 0 0 0 0 0 8.1166 1.9638 1.3730 H 0 0 0 0 0 0 4.5405 2.4120 -2.4059 H 0 0 0 0 0 0 4.8674 3.8398 -1.4458 H 0 0 0 0 0 0 2.8518 4.3908 -0.8628 H 0 0 0 0 0 0 0.8101 1.4750 0.2785 H 0 0 0 0 0 0 -1.9019 4.0419 2.3993 H 0 0 0 0 0 0 -0.5056 6.0207 1.8193 H 0 0 0 0 0 0 1.3447 8.3692 1.3872 H 0 0 0 0 0 0 2.6935 9.4333 3.1873 H 0 0 0 0 0 0 4.5987 8.1982 4.2110 H 0 0 0 0 0 0 5.1522 5.8972 3.4272 H 0 0 0 0 0 0 3.8095 4.8346 1.6460 H 0 0 0 0 0 0 9.0097 1.5499 -1.6792 H 0 0 0 0 0 0 9.7671 0.6217 -0.3937 H 0 0 0 0 0 0 8.9702 -0.2041 -1.7270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02620278 > 5_S_11_6_4_30 > -30.5985 > 0.000104512 > 1 > 5_S_11_6_4_30 > 5_S_11_6_4_30 > ZINC02620278-2397 $$$$ ZINC02620279 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8823 14.5923 -0.3731 C 0 0 0 0 0 0 2.8736 13.1895 0.2621 C 0 0 0 0 0 0 4.2724 12.8704 0.8134 C 0 0 0 0 0 0 1.8050 13.0320 1.3792 C 0 0 0 0 0 0 0.3428 12.7042 0.9625 C 0 0 2 0 0 0 0.2296 11.4080 0.1671 C 0 0 0 0 0 0 0.6019 10.3056 0.5707 O 0 0 0 0 0 0 -0.3180 11.6793 -1.0178 N 0 0 0 0 0 0 -0.5275 12.9922 -1.1696 C 0 0 0 0 0 0 -0.9356 13.5574 -2.1792 O 0 0 0 0 0 0 -0.1819 13.6129 -0.0385 N 0 0 0 0 0 0 -0.5058 10.6809 -2.0692 C 0 0 0 0 0 0 -1.7930 9.8968 -1.8112 C 0 0 0 0 0 0 -2.7887 10.4805 -1.3870 O 0 0 0 0 0 0 -1.7370 8.5808 -2.0609 N 0 0 0 0 0 0 -2.7131 7.5865 -1.7903 C 0 0 0 0 0 0 -4.1057 7.8392 -1.7561 C 0 0 0 0 0 0 -5.0083 6.7915 -1.4894 C 0 0 0 0 0 0 -4.5296 5.4872 -1.2639 C 0 0 0 0 0 0 -3.1466 5.2279 -1.3095 C 0 0 0 0 0 0 -2.2391 6.2744 -1.5722 C 0 0 0 0 0 0 -0.8925 6.0204 -1.6299 O 0 0 0 0 0 0 -0.2519 5.7887 -0.4406 C 0 0 0 0 0 0 -0.0917 6.8195 0.5106 C 0 0 0 0 0 0 0.5867 6.5685 1.7186 C 0 0 0 0 0 0 1.1080 5.2867 1.9810 C 0 0 0 0 0 0 0.9536 4.2570 1.0321 C 0 0 0 0 0 0 0.2776 4.5096 -0.1780 C 0 0 0 0 0 0 -6.7042 7.1020 -1.4455 Cl 0 0 0 0 0 0 -0.5886 12.6644 2.1895 C 0 0 0 0 0 0 3.0463 15.3680 0.3756 H 0 0 0 0 0 0 3.6790 14.6800 -1.1128 H 0 0 0 0 0 0 1.9534 14.8223 -0.8915 H 0 0 0 0 0 0 2.6835 12.4631 -0.5286 H 0 0 0 0 0 0 4.3220 11.8533 1.2045 H 0 0 0 0 0 0 5.0330 12.9523 0.0359 H 0 0 0 0 0 0 4.5487 13.5505 1.6200 H 0 0 0 0 0 0 1.8135 13.9251 2.0051 H 0 0 0 0 0 0 2.1232 12.2272 2.0451 H 0 0 0 0 0 0 -0.2394 14.6113 0.0775 H 0 0 0 0 0 0 0.3556 10.0119 -2.1043 H 0 0 0 0 0 0 -0.5772 11.1512 -3.0512 H 0 0 0 0 0 0 -0.8326 8.2176 -2.3216 H 0 0 0 0 0 0 -4.5010 8.8278 -1.9361 H 0 0 0 0 0 0 -5.2255 4.6866 -1.0604 H 0 0 0 0 0 0 -2.7795 4.2264 -1.1412 H 0 0 0 0 0 0 -0.4841 7.8080 0.3220 H 0 0 0 0 0 0 0.7077 7.3642 2.4397 H 0 0 0 0 0 0 1.6288 5.0951 2.9083 H 0 0 0 0 0 0 1.3565 3.2745 1.2307 H 0 0 0 0 0 0 0.1649 3.7213 -0.9077 H 0 0 0 0 0 0 -0.2272 11.9520 2.9326 H 0 0 0 0 0 0 -0.6543 13.6396 2.6721 H 0 0 0 0 0 0 -1.6021 12.3616 1.9192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02620279 > 5_R_11_6_4_30 > -31.9081 > 0.000121716 > 1 > 5_R_11_6_4_30 > 5_R_11_6_4_30 > ZINC02620279-2398 $$$$ ZINC02620858 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7121 -1.5905 3.6107 C 0 0 0 0 0 0 0.0211 -0.8162 2.5091 C 0 0 0 0 0 0 -0.6697 -0.9541 1.1335 C 0 0 0 0 0 0 -0.0177 -0.1784 -0.0448 C 0 0 1 0 0 0 -0.0238 1.3390 0.1744 C 0 0 0 0 0 0 -1.0368 2.0326 0.2859 O 0 0 0 0 0 0 1.2368 1.7706 0.2255 N 0 0 0 0 0 0 2.1016 0.7725 0.0200 C 0 0 0 0 0 0 3.3214 0.8715 -0.0744 O 0 0 0 0 0 0 1.4229 -0.3720 -0.0647 N 0 0 0 0 0 0 1.6168 3.1785 0.3387 C 0 0 0 0 0 0 1.8066 3.5754 1.8065 C 0 0 0 0 0 0 1.7495 2.7199 2.6901 O 0 0 0 0 0 0 2.0151 4.8841 2.0287 N 0 0 0 0 0 0 2.2329 5.5618 3.2610 C 0 0 0 0 0 0 2.7041 4.9237 4.4334 C 0 0 0 0 0 0 2.9156 5.6648 5.6117 C 0 0 0 0 0 0 2.6691 7.0528 5.6367 C 0 0 0 0 0 0 2.2111 7.6971 4.4664 C 0 0 0 0 0 0 2.0004 6.9535 3.2889 C 0 0 0 0 0 0 1.9044 9.3975 4.4513 Cl 0 0 0 0 0 0 2.9001 7.8386 6.9140 C 0 0 0 0 0 0 -0.6863 -0.5231 -1.3896 C 0 0 0 0 0 0 -2.0759 -0.3135 -1.5609 C 0 0 0 0 0 0 -2.7115 -0.6312 -2.7763 C 0 0 0 0 0 0 -1.9665 -1.1694 -3.8407 C 0 0 0 0 0 0 -0.5858 -1.3883 -3.6867 C 0 0 0 0 0 0 0.0503 -1.0698 -2.4711 C 0 0 0 0 0 0 -0.7567 -2.6564 3.3851 H 0 0 0 0 0 0 -0.2038 -1.4755 4.5687 H 0 0 0 0 0 0 -1.7337 -1.2297 3.7346 H 0 0 0 0 0 0 1.0496 -1.1747 2.4549 H 0 0 0 0 0 0 0.0796 0.2343 2.7995 H 0 0 0 0 0 0 -1.7095 -0.6405 1.2363 H 0 0 0 0 0 0 -0.7074 -2.0122 0.8720 H 0 0 0 0 0 0 1.8620 -1.2662 -0.2015 H 0 0 0 0 0 0 2.5444 3.3684 -0.2036 H 0 0 0 0 0 0 0.8536 3.8137 -0.1141 H 0 0 0 0 0 0 1.9559 5.4718 1.2130 H 0 0 0 0 0 0 2.9179 3.8650 4.4521 H 0 0 0 0 0 0 3.2714 5.1566 6.4962 H 0 0 0 0 0 0 1.6490 7.4692 2.4078 H 0 0 0 0 0 0 3.6491 8.6141 6.7515 H 0 0 0 0 0 0 1.9749 8.3169 7.2367 H 0 0 0 0 0 0 3.2483 7.1960 7.7229 H 0 0 0 0 0 0 -2.6664 0.1068 -0.7588 H 0 0 0 0 0 0 -3.7720 -0.4592 -2.8912 H 0 0 0 0 0 0 -2.4537 -1.4132 -4.7739 H 0 0 0 0 0 0 -0.0124 -1.8024 -4.5036 H 0 0 0 0 0 0 1.1112 -1.2540 -2.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02620858 > 4_R_10_5_23_3 > -24.082 > 0.000110258 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC02620858-2399 $$$$ ZINC02620859 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2475 8.7501 -1.1352 C 0 0 0 0 0 0 1.5394 8.0551 -0.6896 C 0 0 0 0 0 0 2.7867 8.6121 -1.4123 C 0 0 0 0 0 0 4.1450 7.9492 -1.0504 C 0 0 2 0 0 0 4.1902 6.4613 -1.4175 C 0 0 0 0 0 0 4.0909 6.0124 -2.5614 O 0 0 0 0 0 0 4.3508 5.7485 -0.3022 N 0 0 0 0 0 0 4.4757 6.5399 0.7675 C 0 0 0 0 0 0 4.7190 6.1816 1.9160 O 0 0 0 0 0 0 4.2891 7.8046 0.3889 N 0 0 0 0 0 0 4.5196 4.2958 -0.2757 C 0 0 0 0 0 0 3.1681 3.5945 -0.1041 C 0 0 0 0 0 0 2.1521 4.2549 0.1128 O 0 0 0 0 0 0 3.1909 2.2565 -0.2237 N 0 0 0 0 0 0 2.1170 1.3300 -0.1121 C 0 0 0 0 0 0 2.2923 0.0613 -0.7036 C 0 0 0 0 0 0 1.2808 -0.9142 -0.6182 C 0 0 0 0 0 0 0.0814 -0.6377 0.0693 C 0 0 0 0 0 0 -0.0970 0.6254 0.6767 C 0 0 0 0 0 0 0.9163 1.5997 0.5889 C 0 0 0 0 0 0 -1.5482 0.9941 1.5394 Cl 0 0 0 0 0 0 -1.0024 -1.6963 0.1541 C 0 0 0 0 0 0 5.3292 8.6920 -1.6986 C 0 0 0 0 0 0 5.3803 8.8471 -3.1048 C 0 0 0 0 0 0 6.4460 9.5316 -3.7194 C 0 0 0 0 0 0 7.4779 10.0773 -2.9351 C 0 0 0 0 0 0 7.4412 9.9364 -1.5361 C 0 0 0 0 0 0 6.3754 9.2510 -0.9213 C 0 0 0 0 0 0 0.0760 8.6185 -2.2041 H 0 0 0 0 0 0 -0.6148 8.3375 -0.6103 H 0 0 0 0 0 0 0.2801 9.8203 -0.9287 H 0 0 0 0 0 0 1.4417 6.9838 -0.8744 H 0 0 0 0 0 0 1.6434 8.1693 0.3899 H 0 0 0 0 0 0 2.8568 9.6802 -1.2036 H 0 0 0 0 0 0 2.6259 8.5338 -2.4885 H 0 0 0 0 0 0 4.3164 8.5821 1.0261 H 0 0 0 0 0 0 5.1785 4.0025 0.5432 H 0 0 0 0 0 0 4.9934 3.9536 -1.1972 H 0 0 0 0 0 0 4.0809 1.8629 -0.4823 H 0 0 0 0 0 0 3.2014 -0.1752 -1.2375 H 0 0 0 0 0 0 1.4315 -1.8769 -1.0848 H 0 0 0 0 0 0 0.7502 2.5481 1.0770 H 0 0 0 0 0 0 -1.9265 -1.3277 -0.2923 H 0 0 0 0 0 0 -0.7152 -2.6090 -0.3680 H 0 0 0 0 0 0 -1.2026 -1.9504 1.1955 H 0 0 0 0 0 0 4.6020 8.4287 -3.7276 H 0 0 0 0 0 0 6.4714 9.6356 -4.7946 H 0 0 0 0 0 0 8.2962 10.6027 -3.4061 H 0 0 0 0 0 0 8.2330 10.3559 -0.9323 H 0 0 0 0 0 0 6.3842 9.1659 0.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02620859 > 4_S_10_5_23_3 > -23.9987 > 0.000106443 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC02620859-2400 $$$$ ZINC02620860 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.2613 8.7018 0.4974 C 0 0 0 0 0 0 1.5277 7.9979 -0.0041 C 0 0 0 0 0 0 2.8182 8.6474 0.5446 C 0 0 0 0 0 0 4.1575 7.9846 0.1174 C 0 0 1 0 0 0 4.2827 6.5387 0.6117 C 0 0 0 0 0 0 4.3012 6.1957 1.7957 O 0 0 0 0 0 0 4.3637 5.7292 -0.4446 N 0 0 0 0 0 0 4.3646 6.4203 -1.5886 C 0 0 0 0 0 0 4.5124 5.9626 -2.7178 O 0 0 0 0 0 0 4.1730 7.7100 -1.3100 N 0 0 0 0 0 0 4.5782 4.2851 -0.3546 C 0 0 0 0 0 0 3.2411 3.5372 -0.3275 C 0 0 0 0 0 0 2.1894 4.1444 -0.5301 O 0 0 0 0 0 0 3.3188 2.2229 -0.0588 N 0 0 0 0 0 0 2.2733 1.2639 0.0286 C 0 0 0 0 0 0 2.5413 0.0757 0.7429 C 0 0 0 0 0 0 1.5588 -0.9276 0.8545 C 0 0 0 0 0 0 0.3029 -0.7559 0.2452 C 0 0 0 0 0 0 0.0303 0.4179 -0.4796 C 0 0 0 0 0 0 1.0103 1.4234 -0.5931 C 0 0 0 0 0 0 -0.6389 -1.7216 0.3523 F 0 0 0 0 0 0 5.3725 8.8110 0.5811 C 0 0 0 0 0 0 5.5480 9.0971 1.9564 C 0 0 0 0 0 0 6.6438 9.8595 2.4031 C 0 0 0 0 0 0 7.5816 10.3533 1.4788 C 0 0 0 0 0 0 7.4207 10.0824 0.1080 C 0 0 0 0 0 0 6.3248 9.3189 -0.3389 C 0 0 0 0 0 0 0.2417 9.7489 0.1937 H 0 0 0 0 0 0 -0.6326 8.2235 0.0954 H 0 0 0 0 0 0 0.1931 8.6655 1.5852 H 0 0 0 0 0 0 1.5284 8.0146 -1.0945 H 0 0 0 0 0 0 1.4810 6.9464 0.2844 H 0 0 0 0 0 0 2.7595 8.6655 1.6338 H 0 0 0 0 0 0 2.8357 9.6929 0.2349 H 0 0 0 0 0 0 4.1182 8.4255 -2.0146 H 0 0 0 0 0 0 5.1500 4.0437 0.5429 H 0 0 0 0 0 0 5.1649 3.9318 -1.2041 H 0 0 0 0 0 0 4.2403 1.8845 0.1653 H 0 0 0 0 0 0 3.4983 -0.0763 1.2199 H 0 0 0 0 0 0 1.7637 -1.8322 1.4073 H 0 0 0 0 0 0 -0.9325 0.5447 -0.9515 H 0 0 0 0 0 0 0.7715 2.3053 -1.1688 H 0 0 0 0 0 0 4.8437 8.7209 2.6853 H 0 0 0 0 0 0 6.7649 10.0635 3.4574 H 0 0 0 0 0 0 8.4231 10.9384 1.8210 H 0 0 0 0 0 0 8.1402 10.4618 -0.6033 H 0 0 0 0 0 0 6.2372 9.1346 -1.3990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02620860 > 4_R_10_5_22_3 > -28.7719 > 0.000116014 > 1 > 4_R_10_5_22_3 > 4_R_10_5_22_3 > ZINC02620860-2401 $$$$ ZINC02620861 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.3594 -2.0002 3.6783 C 0 0 0 0 0 0 1.8671 -1.0650 2.5675 C 0 0 0 0 0 0 2.4252 -1.4547 1.1801 C 0 0 0 0 0 0 2.0077 -0.5459 -0.0096 C 0 0 2 0 0 0 2.5030 0.8963 0.1493 C 0 0 0 0 0 0 3.6871 1.2347 0.2056 O 0 0 0 0 0 0 1.4473 1.7078 0.2182 N 0 0 0 0 0 0 0.3034 1.0314 0.0762 C 0 0 0 0 0 0 -0.8248 1.5107 0.0112 O 0 0 0 0 0 0 0.5805 -0.2715 0.0179 N 0 0 0 0 0 0 1.5389 3.1660 0.2864 C 0 0 0 0 0 0 1.5564 3.6426 1.7425 C 0 0 0 0 0 0 1.3462 2.8446 2.6562 O 0 0 0 0 0 0 1.8256 4.9468 1.9211 N 0 0 0 0 0 0 1.9055 5.6868 3.1321 C 0 0 0 0 0 0 1.2759 5.2875 4.3369 C 0 0 0 0 0 0 1.3830 6.0852 5.4930 C 0 0 0 0 0 0 2.1095 7.2887 5.4563 C 0 0 0 0 0 0 2.7269 7.6983 4.2609 C 0 0 0 0 0 0 2.6217 6.9033 3.1028 C 0 0 0 0 0 0 2.2105 8.0546 6.5672 F 0 0 0 0 0 0 2.4801 -1.1237 -1.3577 C 0 0 0 0 0 0 3.8567 -1.3726 -1.5751 C 0 0 0 0 0 0 4.3113 -1.9105 -2.7941 C 0 0 0 0 0 0 3.3937 -2.2132 -3.8159 C 0 0 0 0 0 0 2.0218 -1.9763 -3.6156 C 0 0 0 0 0 0 1.5670 -1.4375 -2.3964 C 0 0 0 0 0 0 1.9510 -1.7023 4.6446 H 0 0 0 0 0 0 2.0556 -3.0310 3.4938 H 0 0 0 0 0 0 3.4467 -1.9793 3.7599 H 0 0 0 0 0 0 2.1554 -0.0425 2.8178 H 0 0 0 0 0 0 0.7768 -1.0797 2.5558 H 0 0 0 0 0 0 2.1155 -2.4769 0.9594 H 0 0 0 0 0 0 3.5139 -1.4854 1.2419 H 0 0 0 0 0 0 -0.1245 -0.9831 -0.0711 H 0 0 0 0 0 0 2.4406 3.5117 -0.2220 H 0 0 0 0 0 0 0.6937 3.6269 -0.2274 H 0 0 0 0 0 0 2.0563 5.4559 1.0835 H 0 0 0 0 0 0 0.6990 4.3767 4.3977 H 0 0 0 0 0 0 0.9050 5.7757 6.4103 H 0 0 0 0 0 0 3.2810 8.6248 4.2377 H 0 0 0 0 0 0 3.1050 7.2363 2.1961 H 0 0 0 0 0 0 4.5804 -1.1400 -0.8065 H 0 0 0 0 0 0 5.3663 -2.0889 -2.9446 H 0 0 0 0 0 0 3.7420 -2.6259 -4.7518 H 0 0 0 0 0 0 1.3157 -2.2092 -4.3996 H 0 0 0 0 0 0 0.5063 -1.2719 -2.2824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02620861 > 4_S_10_5_22_3 > -28.7707 > 6.62326e-05 > 1 > 4_S_10_5_22_3 > 4_S_10_5_22_3 > ZINC02620861-2402 $$$$ ZINC02621366 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2581 2.7777 0.6067 C 0 0 0 0 0 0 0.5786 1.5978 0.2025 O 0 0 0 0 0 0 1.0958 0.3808 0.5999 C 0 0 0 0 0 0 2.2459 0.2329 1.4139 C 0 0 0 0 0 0 2.6957 -1.0462 1.7957 C 0 0 0 0 0 0 2.0067 -2.2018 1.3628 C 0 0 0 0 0 0 0.8833 -2.0556 0.5270 C 0 0 0 0 0 0 0.4147 -0.7757 0.1660 C 0 0 0 0 0 0 -0.6863 -0.6175 -0.5864 N 0 0 0 0 0 0 -2.1101 -1.5813 -0.6217 S 0 0 0 0 0 0 -3.1476 -0.7040 -1.1803 O 0 0 0 0 0 0 -1.7300 -2.8433 -1.2738 O 0 0 0 0 0 0 -2.4569 -1.8763 1.1129 C 0 0 0 0 0 0 -2.1631 -3.1299 1.6878 C 0 0 0 0 0 0 -2.4121 -3.3428 3.0591 C 0 0 0 0 0 0 -2.9552 -2.3072 3.8456 C 0 0 0 0 0 0 -3.2503 -1.0570 3.2655 C 0 0 0 0 0 0 -3.0002 -0.8384 1.8950 C 0 0 0 0 0 0 -3.1946 -2.5141 5.1604 F 0 0 0 0 0 0 2.3759 -3.5271 1.7097 N 0 0 0 0 0 0 3.1210 -3.9783 2.7338 C 0 0 0 0 0 0 3.7555 -3.2602 3.5024 O 0 0 0 0 0 0 3.1753 -5.5017 2.9136 C 0 0 0 0 0 0 2.0364 -6.2115 2.2361 C 0 0 0 0 0 0 2.0697 -6.9303 1.0672 C 0 0 0 0 0 0 0.7935 -7.4391 0.6879 C 0 0 0 0 0 0 -0.1951 -7.1080 1.5765 C 0 0 0 0 0 0 0.4232 -6.1717 2.9071 S 0 0 0 0 0 0 0.7383 3.6478 0.2056 H 0 0 0 0 0 0 1.2746 2.8763 1.6930 H 0 0 0 0 0 0 2.2800 2.8004 0.2255 H 0 0 0 0 0 0 2.8011 1.0864 1.7700 H 0 0 0 0 0 0 3.5743 -1.1164 2.4199 H 0 0 0 0 0 0 0.3691 -2.9356 0.1705 H 0 0 0 0 0 0 -0.8486 0.3444 -0.8455 H 0 0 0 0 0 0 -1.7456 -3.9177 1.0777 H 0 0 0 0 0 0 -2.1872 -4.2973 3.5122 H 0 0 0 0 0 0 -3.6666 -0.2691 3.8759 H 0 0 0 0 0 0 -3.2186 0.1158 1.4378 H 0 0 0 0 0 0 1.9066 -4.2678 1.2076 H 0 0 0 0 0 0 4.1304 -5.8605 2.5297 H 0 0 0 0 0 0 3.1667 -5.7251 3.9810 H 0 0 0 0 0 0 2.9547 -7.1031 0.4707 H 0 0 0 0 0 0 0.6488 -8.0239 -0.2099 H 0 0 0 0 0 0 -1.2441 -7.3685 1.5380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02621366 > -19.9313 > 7.27089e-05 > 1 > ZINC02621366-2403 $$$$ ZINC02621806 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.9427 -7.7322 -8.5841 C 0 0 0 0 0 0 2.6636 -7.3018 -7.1430 C 0 0 0 0 0 0 2.9554 -5.9172 -7.0263 O 0 0 0 0 0 0 2.7595 -5.3068 -5.8068 C 0 0 0 0 0 0 3.0349 -3.9282 -5.7326 C 0 0 0 0 0 0 2.8642 -3.2183 -4.5291 C 0 0 0 0 0 0 2.4031 -3.8827 -3.3685 C 0 0 0 0 0 0 2.1385 -5.2664 -3.4356 C 0 0 0 0 0 0 2.3094 -5.9738 -4.6415 C 0 0 0 0 0 0 2.2267 -3.2432 -2.1112 N 0 0 0 0 0 0 2.0537 -1.9385 -1.8404 C 0 0 0 0 0 0 2.0001 -1.0511 -2.6910 O 0 0 0 0 0 0 1.9044 -1.5857 -0.3575 C 0 0 0 0 0 0 1.3359 -0.2466 -0.1984 N 0 0 0 0 0 0 0.0342 -0.0019 -0.0464 C 0 0 0 0 0 0 -0.8699 -0.8391 -0.0186 O 0 0 0 0 0 0 -0.1650 1.5010 0.1602 C 0 0 2 0 0 0 1.2344 1.8715 0.2703 N 0 0 0 0 0 0 2.0620 0.8547 0.0219 C 0 0 0 0 0 0 3.2865 0.9298 0.0521 O 0 0 0 0 0 0 -0.8969 1.8076 1.4822 C 0 0 0 0 0 0 -0.8726 2.1228 -1.0564 C 0 0 0 0 0 0 -2.2279 1.8162 -1.3171 C 0 0 0 0 0 0 -2.9007 2.3781 -2.4191 C 0 0 0 0 0 0 -2.2312 3.2673 -3.2942 C 0 0 0 0 0 0 -0.8809 3.5719 -3.0357 C 0 0 0 0 0 0 -0.2064 3.0118 -1.9339 C 0 0 0 0 0 0 -2.8026 3.8685 -4.3960 O 0 0 0 0 0 0 -4.1038 3.6453 -4.7236 C 0 0 0 0 0 0 -4.3358 2.3372 -4.9974 F 0 0 0 0 0 0 -4.9447 4.0529 -3.7402 F 0 0 0 0 0 0 2.7325 -8.7925 -8.7236 H 0 0 0 0 0 0 2.3235 -7.1715 -9.2845 H 0 0 0 0 0 0 3.9864 -7.5587 -8.8471 H 0 0 0 0 0 0 3.2868 -7.8812 -6.4601 H 0 0 0 0 0 0 1.6173 -7.4927 -6.8994 H 0 0 0 0 0 0 3.3838 -3.4076 -6.6122 H 0 0 0 0 0 0 3.1008 -2.1648 -4.5210 H 0 0 0 0 0 0 1.7926 -5.8012 -2.5635 H 0 0 0 0 0 0 2.0879 -7.0295 -4.6459 H 0 0 0 0 0 0 2.1678 -3.8586 -1.3169 H 0 0 0 0 0 0 2.8853 -1.6466 0.1166 H 0 0 0 0 0 0 1.2733 -2.3263 0.1364 H 0 0 0 0 0 0 1.5534 2.8064 0.4616 H 0 0 0 0 0 0 -0.3877 1.3600 2.3367 H 0 0 0 0 0 0 -0.9591 2.8818 1.6568 H 0 0 0 0 0 0 -1.9147 1.4164 1.4781 H 0 0 0 0 0 0 -2.7643 1.1314 -0.6757 H 0 0 0 0 0 0 -3.9338 2.1065 -2.5747 H 0 0 0 0 0 0 -0.3545 4.2442 -3.6971 H 0 0 0 0 0 0 0.8302 3.2751 -1.7875 H 0 0 0 0 0 0 -4.3402 4.2175 -5.6194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 52 1 0 0 0 M END > ZINC02621806 > 17_S_18_15_22_21 > -35.2388 > 0.000119412 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC02621806-2404 $$$$ ZINC02621807 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 11.6085 5.9883 4.7000 C 0 0 0 0 0 0 10.4134 6.9103 4.4525 C 0 0 0 0 0 0 9.3028 6.1100 4.0757 O 0 0 0 0 0 0 8.1037 6.7353 3.8123 C 0 0 0 0 0 0 7.0195 5.9107 3.4567 C 0 0 0 0 0 0 5.7550 6.4588 3.1699 C 0 0 0 0 0 0 5.5506 7.8567 3.2421 C 0 0 0 0 0 0 6.6377 8.6870 3.5854 C 0 0 0 0 0 0 7.9015 8.1356 3.8726 C 0 0 0 0 0 0 4.3122 8.4896 2.9466 N 0 0 0 0 0 0 3.0739 7.9681 2.9357 C 0 0 0 0 0 0 2.8060 6.8023 3.2250 O 0 0 0 0 0 0 1.9536 8.9404 2.5537 C 0 0 0 0 0 0 0.6683 8.2463 2.4613 N 0 0 0 0 0 0 0.1507 7.7764 1.3259 C 0 0 0 0 0 0 0.6551 7.8502 0.2039 O 0 0 0 0 0 0 -1.2276 7.1809 1.6216 C 0 0 1 0 0 0 -1.3393 7.6183 3.0015 N 0 0 0 0 0 0 -0.2222 8.1879 3.4571 C 0 0 0 0 0 0 -0.0771 8.6288 4.5932 O 0 0 0 0 0 0 -2.3323 7.8371 0.7694 C 0 0 0 0 0 0 -1.1992 5.6508 1.4614 C 0 0 0 0 0 0 -1.3327 4.7813 2.5705 C 0 0 0 0 0 0 -1.3105 3.3845 2.3936 C 0 0 0 0 0 0 -1.1579 2.8150 1.1149 C 0 0 0 0 0 0 -1.0237 3.6815 0.0031 C 0 0 0 0 0 0 -1.0450 5.0786 0.1778 C 0 0 0 0 0 0 -1.1511 1.4377 1.0463 O 0 0 0 0 0 0 -1.0182 0.7933 -0.1443 C 0 0 0 0 0 0 0.1628 1.0847 -0.7443 F 0 0 0 0 0 0 -2.0359 1.0902 -0.9908 F 0 0 0 0 0 0 11.3910 5.2739 5.4943 H 0 0 0 0 0 0 11.8573 5.4237 3.8012 H 0 0 0 0 0 0 12.4894 6.5592 4.9932 H 0 0 0 0 0 0 10.6564 7.6212 3.6613 H 0 0 0 0 0 0 10.1884 7.4709 5.3612 H 0 0 0 0 0 0 7.1605 4.8414 3.4010 H 0 0 0 0 0 0 4.9598 5.7845 2.8890 H 0 0 0 0 0 0 6.5133 9.7583 3.6401 H 0 0 0 0 0 0 8.7010 8.8100 4.1366 H 0 0 0 0 0 0 4.3648 9.4772 2.7594 H 0 0 0 0 0 0 2.1990 9.4166 1.6031 H 0 0 0 0 0 0 1.9052 9.7365 3.2984 H 0 0 0 0 0 0 -2.1511 7.4619 3.5748 H 0 0 0 0 0 0 -3.3177 7.4636 1.0483 H 0 0 0 0 0 0 -2.3408 8.9214 0.8882 H 0 0 0 0 0 0 -2.1933 7.6350 -0.2930 H 0 0 0 0 0 0 -1.4457 5.1628 3.5740 H 0 0 0 0 0 0 -1.4086 2.7370 3.2526 H 0 0 0 0 0 0 -0.8983 3.2976 -0.9980 H 0 0 0 0 0 0 -0.9275 5.7120 -0.6900 H 0 0 0 0 0 0 -1.0409 -0.2803 0.0367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 52 1 0 0 0 M END > ZINC02621807 > 17_R_18_15_22_21 > -35.2325 > 9.57818e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC02621807-2405 $$$$ ZINC02622099 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.2229 -6.9130 0.5303 C 0 0 0 0 0 0 4.9883 -7.6864 0.0274 C 0 0 1 0 0 0 3.6847 -7.0254 0.4842 C 0 0 0 0 0 0 3.3311 -6.9056 1.6586 O 0 0 0 0 0 0 3.0094 -6.6175 -0.5904 N 0 0 0 0 0 0 3.6466 -6.9469 -1.7182 C 0 0 0 0 0 0 3.2348 -6.7878 -2.8634 O 0 0 0 0 0 0 4.8233 -7.4895 -1.4019 N 0 0 0 0 0 0 1.6675 -6.0361 -0.5427 C 0 0 0 0 0 0 1.7360 -4.5076 -0.4634 C 0 0 0 0 0 0 2.8160 -3.9314 -0.5940 O 0 0 0 0 0 0 0.5661 -3.8883 -0.2328 N 0 0 0 0 0 0 0.2951 -2.4977 -0.1162 C 0 0 0 0 0 0 1.1268 -1.4886 -0.6555 C 0 0 0 0 0 0 0.7772 -0.1319 -0.5175 C 0 0 0 0 0 0 -0.4029 0.2486 0.1492 C 0 0 0 0 0 0 -1.2412 -0.7627 0.6782 C 0 0 0 0 0 0 -0.8946 -2.1209 0.5409 C 0 0 0 0 0 0 -0.6633 1.5983 0.2364 O 0 0 0 0 0 0 -1.8362 2.0123 0.9210 C 0 0 0 0 0 0 5.0239 -9.1702 0.4372 C 0 0 0 0 0 0 5.1159 -9.5241 1.8030 C 0 0 0 0 0 0 5.1597 -10.8734 2.2032 C 0 0 0 0 0 0 5.1169 -11.9111 1.2409 C 0 0 0 0 0 0 5.0288 -11.5597 -0.1198 C 0 0 0 0 0 0 4.9840 -10.2110 -0.5220 C 0 0 0 0 0 0 5.1547 -13.2586 1.5318 O 0 0 0 0 0 0 5.2406 -13.6986 2.8162 C 0 0 0 0 0 0 6.3794 -13.2715 3.4169 F 0 0 0 0 0 0 4.1712 -13.3065 3.5528 F 0 0 0 0 0 0 6.2970 -6.9385 1.6179 H 0 0 0 0 0 0 7.1437 -7.3346 0.1273 H 0 0 0 0 0 0 6.1823 -5.8620 0.2394 H 0 0 0 0 0 0 5.4853 -7.8058 -2.0901 H 0 0 0 0 0 0 1.1194 -6.4213 0.3188 H 0 0 0 0 0 0 1.0966 -6.3191 -1.4286 H 0 0 0 0 0 0 -0.2181 -4.4979 -0.0688 H 0 0 0 0 0 0 2.0355 -1.7293 -1.1867 H 0 0 0 0 0 0 1.4233 0.6284 -0.9310 H 0 0 0 0 0 0 -2.1575 -0.5226 1.1945 H 0 0 0 0 0 0 -1.5527 -2.8701 0.9554 H 0 0 0 0 0 0 -2.7361 1.6322 0.4356 H 0 0 0 0 0 0 -1.8236 1.6915 1.9636 H 0 0 0 0 0 0 -1.8923 3.1008 0.9122 H 0 0 0 0 0 0 5.1425 -8.7559 2.5631 H 0 0 0 0 0 0 5.2248 -11.0868 3.2595 H 0 0 0 0 0 0 4.9956 -12.3402 -0.8658 H 0 0 0 0 0 0 4.9169 -10.0005 -1.5786 H 0 0 0 0 0 0 5.2576 -14.7874 2.8110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC02622099 > 2_R_8_3_21_1 > -33.837 > 8.06727e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC02622099-2406 $$$$ ZINC02622100 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.5245 -0.4745 -9.5326 C 0 0 0 0 0 0 5.3518 0.0676 -8.6909 C 0 0 2 0 0 0 5.0607 -0.8206 -7.4794 C 0 0 0 0 0 0 5.8941 -1.1453 -6.6314 O 0 0 0 0 0 0 3.7895 -1.2188 -7.5334 N 0 0 0 0 0 0 3.2175 -0.8493 -8.6844 C 0 0 0 0 0 0 2.0915 -1.1478 -9.0706 O 0 0 0 0 0 0 4.0985 -0.1412 -9.3933 N 0 0 0 0 0 0 3.1763 -2.1314 -6.5675 C 0 0 0 0 0 0 2.4881 -1.3493 -5.4448 C 0 0 0 0 0 0 2.2364 -0.1542 -5.5942 O 0 0 0 0 0 0 2.2106 -2.0527 -4.3340 N 0 0 0 0 0 0 1.5763 -1.6240 -3.1361 C 0 0 0 0 0 0 0.7288 -0.4942 -3.0580 C 0 0 0 0 0 0 0.1189 -0.1477 -1.8375 C 0 0 0 0 0 0 0.3311 -0.9158 -0.6769 C 0 0 0 0 0 0 1.1702 -2.0536 -0.7587 C 0 0 0 0 0 0 1.7811 -2.4034 -1.9786 C 0 0 0 0 0 0 -0.3063 -0.5012 0.4716 O 0 0 0 0 0 0 -0.0897 -1.2417 1.6635 C 0 0 0 0 0 0 5.5749 1.5246 -8.2493 C 0 0 0 0 0 0 6.7331 1.8702 -7.5160 C 0 0 0 0 0 0 6.9647 3.1975 -7.1069 C 0 0 0 0 0 0 6.0381 4.2202 -7.4234 C 0 0 0 0 0 0 4.8837 3.8763 -8.1526 C 0 0 0 0 0 0 4.6505 2.5498 -8.5633 C 0 0 0 0 0 0 6.1762 5.5461 -7.0700 O 0 0 0 0 0 0 7.2611 5.9791 -6.3730 C 0 0 0 0 0 0 7.3503 5.3806 -5.1591 F 0 0 0 0 0 0 8.4127 5.7722 -7.0598 F 0 0 0 0 0 0 6.3562 -1.5082 -9.8375 H 0 0 0 0 0 0 6.6679 0.1199 -10.4350 H 0 0 0 0 0 0 7.4614 -0.4562 -8.9751 H 0 0 0 0 0 0 3.8910 0.2487 -10.2973 H 0 0 0 0 0 0 3.9297 -2.7984 -6.1453 H 0 0 0 0 0 0 2.4355 -2.7673 -7.0549 H 0 0 0 0 0 0 2.5495 -3.0004 -4.3294 H 0 0 0 0 0 0 0.5245 0.1200 -3.9221 H 0 0 0 0 0 0 -0.5227 0.7199 -1.7913 H 0 0 0 0 0 0 1.3616 -2.6759 0.1015 H 0 0 0 0 0 0 2.4170 -3.2756 -2.0106 H 0 0 0 0 0 0 -0.4402 -2.2697 1.5631 H 0 0 0 0 0 0 0.9640 -1.2436 1.9458 H 0 0 0 0 0 0 -0.6481 -0.7817 2.4788 H 0 0 0 0 0 0 7.4541 1.1111 -7.2474 H 0 0 0 0 0 0 7.8627 3.4056 -6.5452 H 0 0 0 0 0 0 4.1644 4.6440 -8.3972 H 0 0 0 0 0 0 3.7456 2.3419 -9.1142 H 0 0 0 0 0 0 7.1630 7.0508 -6.2068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC02622100 > 2_S_8_3_21_1 > -33.5292 > 0.000135946 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC02622100-2407 $$$$ ZINC02622867 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.9628 -4.4127 0.9179 C 0 0 0 0 0 0 9.8112 -5.2113 0.6761 O 0 0 0 0 0 0 9.9533 -6.5852 0.6015 C 0 0 0 0 0 0 11.2107 -7.2251 0.7631 C 0 0 0 0 0 0 11.3263 -8.6242 0.6824 C 0 0 0 0 0 0 10.1893 -9.4095 0.4391 C 0 0 0 0 0 0 8.9380 -8.7939 0.2768 C 0 0 0 0 0 0 8.8005 -7.3878 0.3544 C 0 0 0 0 0 0 7.4585 -6.8104 0.1744 C 0 0 0 0 0 0 7.1683 -5.5021 0.2227 N 0 0 0 0 0 0 7.8257 -4.7561 0.3857 H 0 0 0 0 0 0 5.8541 -5.4364 0.0087 C 0 0 0 0 0 0 5.3080 -6.6375 -0.1694 N 0 0 0 0 0 0 6.3543 -7.5344 -0.0617 N 0 0 0 0 0 0 5.0086 -3.8959 -0.0165 S 0 0 0 0 0 0 3.3386 -4.5005 -0.4501 C 0 0 0 0 0 0 2.2750 -3.4102 -0.5853 C 0 0 0 0 0 0 1.1732 -3.7084 -1.0381 O 0 0 0 0 0 0 2.6308 -2.1733 -0.1952 N 0 0 0 0 0 0 1.8879 -0.9605 -0.1933 C 0 0 0 0 0 0 0.4812 -0.8956 -0.3419 C 0 0 0 0 0 0 -0.1808 0.3467 -0.3083 C 0 0 0 0 0 0 0.5451 1.5364 -0.1191 C 0 0 0 0 0 0 1.9560 1.4821 0.0162 C 0 0 0 0 0 0 2.6121 0.2367 -0.0064 C 0 0 0 0 0 0 2.7041 2.6262 0.1799 O 0 0 0 0 0 0 2.0207 3.8277 -0.1604 C 0 0 0 0 0 0 0.6170 3.8148 0.4646 C 0 0 0 0 0 0 -0.1334 2.7328 -0.0751 O 0 0 0 0 0 0 10.3315 -11.1248 0.3403 Cl 0 0 0 0 0 0 10.6732 -3.3622 0.9434 H 0 0 0 0 0 0 11.4192 -4.6495 1.8801 H 0 0 0 0 0 0 11.7038 -4.5285 0.1256 H 0 0 0 0 0 0 12.1145 -6.6670 0.9519 H 0 0 0 0 0 0 12.2889 -9.0984 0.8072 H 0 0 0 0 0 0 8.0753 -9.4175 0.0901 H 0 0 0 0 0 0 3.0033 -5.2086 0.3084 H 0 0 0 0 0 0 3.3902 -5.0459 -1.3933 H 0 0 0 0 0 0 3.5952 -2.1091 0.0973 H 0 0 0 0 0 0 -0.1175 -1.7842 -0.4730 H 0 0 0 0 0 0 -1.2543 0.3860 -0.4179 H 0 0 0 0 0 0 3.6854 0.2157 0.1090 H 0 0 0 0 0 0 2.5942 4.6774 0.2101 H 0 0 0 0 0 0 1.9612 3.9258 -1.2454 H 0 0 0 0 0 0 0.6761 3.7199 1.5499 H 0 0 0 0 0 0 0.0960 4.7477 0.2494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02622867 > -12.7062 > 0.000104478 > 1 > ZINC02622867-2408 $$$$ ZINC02622927 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.2254 2.1058 1.0850 C 0 0 0 0 0 0 -0.2241 1.5501 0.0527 C 0 0 1 0 0 0 -0.5251 2.0513 -1.3614 C 0 0 0 0 0 0 -1.6145 1.9431 -1.9282 O 0 0 0 0 0 0 0.5561 2.6688 -1.8386 N 0 0 0 0 0 0 1.4984 2.7858 -0.8969 C 0 0 0 0 0 0 2.5638 3.3864 -0.9999 O 0 0 0 0 0 0 1.0675 2.1925 0.2176 N 0 0 0 0 0 0 0.6108 3.3341 -3.1410 C 0 0 0 0 0 0 1.1454 2.3829 -4.2155 C 0 0 0 0 0 0 1.7296 1.3509 -3.8884 O 0 0 0 0 0 0 0.9490 2.7737 -5.4862 N 0 0 0 0 0 0 1.3100 2.1138 -6.6925 C 0 0 0 0 0 0 1.3800 2.8984 -7.8645 C 0 0 0 0 0 0 1.7128 2.3091 -9.0999 C 0 0 0 0 0 0 1.9696 0.9285 -9.1766 C 0 0 0 0 0 0 1.8896 0.1357 -8.0180 C 0 0 0 0 0 0 1.5573 0.7215 -6.7808 C 0 0 0 0 0 0 2.2877 0.3644 -10.3647 F 0 0 0 0 0 0 -0.1546 0.0140 0.0772 C 0 0 0 0 0 0 -1.3259 -0.7485 -0.1286 C 0 0 0 0 0 0 -1.2901 -2.1555 -0.1057 C 0 0 0 0 0 0 -0.0772 -2.8466 0.1266 C 0 0 0 0 0 0 1.0930 -2.0816 0.3342 C 0 0 0 0 0 0 1.0587 -0.6746 0.3117 C 0 0 0 0 0 0 0.0059 -4.3835 0.1524 C 0 0 0 0 0 0 0.5266 -4.8488 1.5266 C 0 0 0 0 0 0 -1.3594 -5.0640 -0.0872 C 0 0 0 0 0 0 0.9694 -4.8647 -0.9503 C 0 0 0 0 0 0 -0.9500 1.8095 2.0972 H 0 0 0 0 0 0 -1.2698 3.1952 1.0563 H 0 0 0 0 0 0 -2.2360 1.7406 0.9000 H 0 0 0 0 0 0 1.6129 2.1420 1.0615 H 0 0 0 0 0 0 -0.3806 3.6902 -3.4262 H 0 0 0 0 0 0 1.2568 4.2124 -3.0975 H 0 0 0 0 0 0 0.5210 3.6783 -5.5962 H 0 0 0 0 0 0 1.1874 3.9605 -7.8285 H 0 0 0 0 0 0 1.7723 2.9125 -9.9934 H 0 0 0 0 0 0 2.0810 -0.9252 -8.0802 H 0 0 0 0 0 0 1.4910 0.0797 -5.9149 H 0 0 0 0 0 0 -2.2682 -0.2555 -0.3213 H 0 0 0 0 0 0 -2.2162 -2.6814 -0.2767 H 0 0 0 0 0 0 2.0386 -2.5725 0.5091 H 0 0 0 0 0 0 1.9848 -0.1430 0.4695 H 0 0 0 0 0 0 -0.1257 -4.5042 2.3299 H 0 0 0 0 0 0 0.5754 -5.9364 1.5874 H 0 0 0 0 0 0 1.5276 -4.4726 1.7364 H 0 0 0 0 0 0 -1.7737 -4.8030 -1.0618 H 0 0 0 0 0 0 -1.2702 -6.1505 -0.0617 H 0 0 0 0 0 0 -2.0871 -4.7871 0.6765 H 0 0 0 0 0 0 1.9817 -4.4875 -0.8059 H 0 0 0 0 0 0 1.0347 -5.9528 -0.9772 H 0 0 0 0 0 0 0.6364 -4.5313 -1.9340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02622927 > 2_R_8_3_20_1 > -39.0308 > 0.000147601 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC02622927-2409 $$$$ ZINC02623580 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.4653 10.4941 1.9647 C 0 0 0 0 0 0 -12.3187 10.0332 1.0890 C 0 0 0 0 0 0 -10.9909 10.3575 1.4319 C 0 0 0 0 0 0 -9.9244 9.9305 0.6176 C 0 0 0 0 0 0 -10.1745 9.1715 -0.5463 C 0 0 0 0 0 0 -11.5055 8.8571 -0.8911 C 0 0 0 0 0 0 -12.5727 9.2837 -0.0772 C 0 0 0 0 0 0 -9.1781 8.7603 -1.3525 N 0 0 0 0 0 0 -7.8623 8.3604 -1.1455 C 0 0 0 0 0 0 -7.2317 8.3696 0.0333 N 0 0 0 0 0 0 -5.9244 7.9164 -0.0710 N 0 0 0 0 0 0 -5.6064 7.5720 -1.3249 C 0 0 0 0 0 0 -6.9004 7.7842 -2.4961 S 0 0 0 0 0 0 -4.0357 6.9561 -1.8364 S 0 0 0 0 0 0 -3.2290 6.8052 -0.2170 C 0 0 0 0 0 0 -1.8334 6.2348 -0.3489 C 0 0 0 0 0 0 -0.7605 7.0191 -0.5717 C 0 0 0 0 0 0 0.5726 6.4431 -0.6943 C 0 0 0 0 0 0 1.5587 7.1562 -0.8983 O 0 0 0 0 0 0 0.6441 5.0810 -0.5665 N 0 0 0 0 0 0 1.9080 4.4524 -0.6798 C 0 0 0 0 0 0 2.0812 3.1238 -0.5650 C 0 0 0 0 0 0 0.9074 2.3169 -0.3106 C 0 0 0 0 0 0 -0.3167 2.8662 -0.1944 C 0 0 0 0 0 0 -0.5251 4.2968 -0.3182 C 0 0 0 0 0 0 -1.6888 4.8563 -0.2116 N 0 0 0 0 0 0 3.4540 2.5010 -0.6930 C 0 0 0 0 0 0 -13.8091 11.4786 1.6469 H 0 0 0 0 0 0 -14.3047 9.8006 1.9059 H 0 0 0 0 0 0 -13.1559 10.5583 3.0083 H 0 0 0 0 0 0 -10.7808 10.9360 2.3196 H 0 0 0 0 0 0 -8.9157 10.1972 0.8968 H 0 0 0 0 0 0 -11.7239 8.2809 -1.7779 H 0 0 0 0 0 0 -13.5863 9.0318 -0.3529 H 0 0 0 0 0 0 -9.4909 8.5491 -2.2862 H 0 0 0 0 0 0 -3.8278 6.1599 0.4279 H 0 0 0 0 0 0 -3.1840 7.7838 0.2633 H 0 0 0 0 0 0 -0.8784 8.0875 -0.6746 H 0 0 0 0 0 0 2.7445 5.1123 -0.8686 H 0 0 0 0 0 0 1.0119 1.2462 -0.2102 H 0 0 0 0 0 0 -1.1497 2.2061 -0.0048 H 0 0 0 0 0 0 3.3886 1.4178 -0.7986 H 0 0 0 0 0 0 3.9734 2.8944 -1.5676 H 0 0 0 0 0 0 4.0534 2.7230 0.1904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02623580 > -3.62305 > 0.000118766 > 1 > ZINC02623580-2410 $$$$ ZINC02623758 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4821 1.5420 -1.4963 C 0 0 0 0 0 0 -1.2271 1.9052 -0.7292 C 0 0 0 0 0 0 -0.3730 0.8913 -0.2504 C 0 0 0 0 0 0 0.7903 1.2324 0.4648 C 0 0 0 0 0 0 1.1037 2.5842 0.7029 C 0 0 0 0 0 0 0.2567 3.6068 0.2231 C 0 0 0 0 0 0 -0.9119 3.2587 -0.4872 C 0 0 0 0 0 0 0.5197 4.9078 0.4469 N 0 0 0 0 0 0 1.6845 5.6606 0.5490 C 0 0 0 0 0 0 2.9261 5.1667 0.5063 N 0 0 0 0 0 0 3.8870 6.1593 0.6356 N 0 0 0 0 0 0 3.3439 7.3759 0.7665 C 0 0 0 0 0 0 1.5859 7.4020 0.7472 S 0 0 0 0 0 0 4.2537 8.8740 0.9551 S 0 0 0 0 0 0 5.9380 8.2343 0.7310 C 0 0 0 0 0 0 6.9622 9.3465 0.7985 C 0 0 0 0 0 0 7.5000 9.7508 1.9661 C 0 0 0 0 0 0 8.4849 10.8243 2.0022 C 0 0 0 0 0 0 8.9807 11.1988 3.0683 O 0 0 0 0 0 0 8.8110 11.3709 0.7891 N 0 0 0 0 0 0 9.7582 12.4229 0.7494 C 0 0 0 0 0 0 10.1463 13.0199 -0.3914 C 0 0 0 0 0 0 9.5580 12.5475 -1.6260 C 0 0 0 0 0 0 8.6531 11.5502 -1.6419 C 0 0 0 0 0 0 8.2189 10.8955 -0.4221 C 0 0 0 0 0 0 7.3509 9.9337 -0.4031 N 0 0 0 0 0 0 11.1635 14.1397 -0.3799 C 0 0 0 0 0 0 -3.3318 1.4727 -0.8167 H 0 0 0 0 0 0 -2.7066 2.2942 -2.2532 H 0 0 0 0 0 0 -2.3675 0.5825 -2.0016 H 0 0 0 0 0 0 -0.6051 -0.1493 -0.4272 H 0 0 0 0 0 0 1.4453 0.4572 0.8342 H 0 0 0 0 0 0 1.9972 2.8230 1.2607 H 0 0 0 0 0 0 -1.5731 4.0280 -0.8579 H 0 0 0 0 0 0 -0.2978 5.4910 0.3718 H 0 0 0 0 0 0 6.1522 7.4880 1.4975 H 0 0 0 0 0 0 6.0092 7.7304 -0.2343 H 0 0 0 0 0 0 7.1968 9.2898 2.8944 H 0 0 0 0 0 0 10.1607 12.7275 1.7064 H 0 0 0 0 0 0 9.8499 13.0038 -2.5608 H 0 0 0 0 0 0 8.2536 11.2470 -2.5980 H 0 0 0 0 0 0 12.1569 13.7455 -0.1636 H 0 0 0 0 0 0 11.2005 14.6504 -1.3426 H 0 0 0 0 0 0 10.9134 14.8770 0.3838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02623758 > -1.05259 > 0.00011269 > 1 > ZINC02623758-2411 $$$$ ZINC02624930 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7825 -7.8625 -8.2827 C 0 0 0 0 0 0 -2.0156 -6.3648 -8.1740 C 0 0 0 0 0 0 -2.9620 -5.7731 -9.0347 C 0 0 0 0 0 0 -3.2237 -4.3955 -8.9646 C 0 0 0 0 0 0 -2.5408 -3.5964 -8.0331 C 0 0 0 0 0 0 -1.5770 -4.1667 -7.1675 C 0 0 0 0 0 0 -1.3134 -5.5615 -7.2360 C 0 0 0 0 0 0 -0.2782 -6.1782 -6.2986 C 0 0 0 0 0 0 -0.8826 -3.4020 -6.1875 N 0 0 0 0 0 0 -0.6641 -2.0776 -6.1200 C 0 0 0 0 0 0 -1.1244 -1.2379 -6.8884 O 0 0 0 0 0 0 0.1610 -1.6437 -4.9425 C 0 0 0 0 0 0 1.2569 -2.4132 -4.4906 C 0 0 0 0 0 0 2.0262 -1.9745 -3.3956 C 0 0 0 0 0 0 1.7261 -0.7624 -2.7408 C 0 0 0 0 0 0 0.6396 0.0252 -3.2027 C 0 0 0 0 0 0 -0.1287 -0.4204 -4.2996 C 0 0 0 0 0 0 0.1650 1.6021 -2.4587 S 0 0 0 0 0 0 -0.7620 2.2943 -3.3646 O 0 0 0 0 0 0 1.3566 2.2990 -1.9558 O 0 0 0 0 0 0 -0.7727 1.1374 -1.1030 N 0 0 1 0 0 0 -0.1223 0.6872 0.1238 C 0 0 0 0 0 0 -1.0048 0.9329 1.3052 C 0 0 0 0 0 0 -0.9870 0.4810 2.5954 C 0 0 0 0 0 0 -2.0952 1.0864 3.2510 C 0 0 0 0 0 0 -2.7079 1.8677 2.3131 C 0 0 0 0 0 0 -2.0554 1.7871 1.1218 O 0 0 0 0 0 0 2.7133 -0.3269 -1.3901 Cl 0 0 0 0 0 0 -0.7669 -8.0677 -8.6218 H 0 0 0 0 0 0 -1.9385 -8.3474 -7.3188 H 0 0 0 0 0 0 -2.4679 -8.3221 -8.9953 H 0 0 0 0 0 0 -3.4999 -6.3737 -9.7543 H 0 0 0 0 0 0 -3.9551 -3.9487 -9.6222 H 0 0 0 0 0 0 -2.7858 -2.5457 -7.9979 H 0 0 0 0 0 0 -0.6626 -6.1980 -5.2787 H 0 0 0 0 0 0 -0.0022 -7.1958 -6.5670 H 0 0 0 0 0 0 0.6445 -5.5978 -6.3127 H 0 0 0 0 0 0 -0.4365 -3.9379 -5.4642 H 0 0 0 0 0 0 1.5287 -3.3342 -4.9867 H 0 0 0 0 0 0 2.8616 -2.5689 -3.0541 H 0 0 0 0 0 0 -0.9519 0.1861 -4.6523 H 0 0 0 0 0 0 -1.4989 1.8248 -0.9022 H 0 0 0 0 0 0 0.1216 -0.3715 0.0399 H 0 0 0 0 0 0 0.8143 1.2280 0.2659 H 0 0 0 0 0 0 -0.2630 -0.2012 3.0169 H 0 0 0 0 0 0 -2.4045 0.9684 4.2795 H 0 0 0 0 0 0 -3.5730 2.5157 2.3233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC02624930 > -9.70916 > 0.000145482 > 1 > 21_R_18_22_42 > 21_R_18_22_42 > ZINC02624930-2412 $$$$ ZINC02624946 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.9838 -0.3949 -1.4904 C 0 0 0 0 0 0 3.1173 1.0092 -1.6552 O 0 0 0 0 0 0 2.6483 1.8302 -0.6544 C 0 0 0 0 0 0 2.0136 1.3702 0.5236 C 0 0 0 0 0 0 1.5723 2.2859 1.4965 C 0 0 0 0 0 0 1.7482 3.6713 1.3088 C 0 0 0 0 0 0 2.3669 4.1472 0.1231 C 0 0 0 0 0 0 2.8205 3.2152 -0.8353 C 0 0 0 0 0 0 2.6041 5.5898 -0.1650 C 0 0 0 0 0 0 3.7220 6.0065 -0.4723 O 0 0 0 0 0 0 1.4343 6.4992 -0.1668 C 0 0 0 0 0 0 0.0610 6.1659 -0.0395 C 0 0 0 0 0 0 -0.7048 7.2471 -0.1081 N 0 0 0 0 0 0 0.1576 8.2932 -0.2758 N 0 0 0 0 0 0 1.4736 7.8539 -0.3197 C 0 0 0 0 0 0 -0.2861 9.6692 -0.3926 C 0 0 0 0 0 0 0.7390 10.9732 -0.6117 S 0 0 0 0 0 0 -1.6334 9.7548 -0.3009 N 0 0 0 0 0 0 -2.4240 10.9763 -0.3826 C 0 0 0 0 0 0 -3.9144 10.6913 -0.3658 C 0 0 0 0 0 0 -4.4576 9.6496 -1.1659 C 0 0 0 0 0 0 -5.8452 9.3792 -1.1562 C 0 0 0 0 0 0 -6.6610 10.1737 -0.3360 C 0 0 0 0 0 0 -6.1389 11.1890 0.4379 C 0 0 0 0 0 0 -4.7653 11.4786 0.4467 C 0 0 0 0 0 0 -7.1383 11.7958 1.1264 O 0 0 0 0 0 0 -8.3180 11.1275 0.7590 C 0 0 0 0 0 0 -8.0047 10.1107 -0.1581 O 0 0 0 0 0 0 1.3238 4.5180 2.2938 O 0 0 0 0 0 0 3.4115 -0.9006 -2.3560 H 0 0 0 0 0 0 3.5186 -0.7455 -0.6067 H 0 0 0 0 0 0 1.9360 -0.6903 -1.4210 H 0 0 0 0 0 0 1.8590 0.3184 0.7081 H 0 0 0 0 0 0 1.1002 1.9077 2.3912 H 0 0 0 0 0 0 3.3116 3.5675 -1.7319 H 0 0 0 0 0 0 -0.3988 5.1969 0.0929 H 0 0 0 0 0 0 2.3185 8.5154 -0.4523 H 0 0 0 0 0 0 -2.1018 8.8704 -0.1493 H 0 0 0 0 0 0 -2.1619 11.6319 0.4494 H 0 0 0 0 0 0 -2.1862 11.5121 -1.3031 H 0 0 0 0 0 0 -3.8124 9.0555 -1.7975 H 0 0 0 0 0 0 -6.2685 8.5905 -1.7603 H 0 0 0 0 0 0 -4.3805 12.2795 1.0608 H 0 0 0 0 0 0 -9.0104 11.8338 0.2994 H 0 0 0 0 0 0 -8.7822 10.6913 1.6443 H 0 0 0 0 0 0 1.0131 4.0842 3.0749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02624946 > 18.3028 > 6.35334e-05 > 1 > ZINC02624946-2413 $$$$ ZINC02625185 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.1593 4.5149 -0.4126 C 0 0 0 0 0 0 1.2336 3.5327 -0.0102 C 0 0 0 0 0 0 1.6501 2.2007 0.1896 C 0 0 0 0 0 0 3.0082 1.8668 -0.0037 C 0 0 0 0 0 0 3.9346 2.8491 -0.4046 C 0 0 0 0 0 0 3.5187 4.1862 -0.6025 C 0 0 0 0 0 0 4.4873 5.2456 -1.0469 C 0 0 0 0 0 0 4.1113 6.1599 -1.7776 O 0 0 0 0 0 0 5.7141 5.1369 -0.5098 N 0 0 0 0 0 0 6.8706 5.9349 -0.7225 C 0 0 0 0 0 0 7.0286 6.8094 -1.8340 C 0 0 0 0 0 0 8.2120 7.5616 -1.9997 C 0 0 0 0 0 0 9.2320 7.4211 -1.0449 C 0 0 0 0 0 0 9.0898 6.5634 0.0367 C 0 0 0 0 0 0 7.9202 5.8062 0.2188 C 0 0 0 0 0 0 10.3090 6.5777 0.9177 C 0 0 0 0 0 0 11.1646 7.7331 0.3441 C 0 0 0 0 0 0 10.5631 8.1205 -1.0284 C 0 0 0 0 0 0 0.7418 1.2831 0.5642 N 0 0 0 0 0 0 0.6995 -0.4088 0.2414 S 0 0 0 0 0 0 1.8330 -0.9939 0.9720 O 0 0 0 0 0 0 -0.6872 -0.8048 0.5214 O 0 0 0 0 0 0 0.9927 -0.5051 -1.5209 C 0 0 0 0 0 0 -0.0408 -0.1607 -2.4139 C 0 0 0 0 0 0 0.1932 -0.2176 -3.8031 C 0 0 0 0 0 0 1.4552 -0.6165 -4.2887 C 0 0 0 0 0 0 2.4845 -0.9613 -3.3873 C 0 0 0 0 0 0 2.2540 -0.9075 -1.9998 C 0 0 0 0 0 0 3.6971 -1.3439 -3.8527 F 0 0 0 0 0 0 1.6755 -0.6679 -5.6234 F 0 0 0 0 0 0 1.8258 5.5307 -0.5763 H 0 0 0 0 0 0 0.2003 3.8153 0.1307 H 0 0 0 0 0 0 3.3584 0.8583 0.1606 H 0 0 0 0 0 0 4.9630 2.5603 -0.5668 H 0 0 0 0 0 0 5.8058 4.4013 0.1703 H 0 0 0 0 0 0 6.2555 6.9159 -2.5800 H 0 0 0 0 0 0 8.3273 8.2265 -2.8431 H 0 0 0 0 0 0 7.8349 5.1463 1.0695 H 0 0 0 0 0 0 10.0446 6.7402 1.9632 H 0 0 0 0 0 0 10.8267 5.6217 0.8322 H 0 0 0 0 0 0 11.0692 8.5908 1.0111 H 0 0 0 0 0 0 12.2260 7.4897 0.2894 H 0 0 0 0 0 0 11.1758 7.7476 -1.8498 H 0 0 0 0 0 0 10.4482 9.1993 -1.1397 H 0 0 0 0 0 0 -0.1459 1.6344 0.8835 H 0 0 0 0 0 0 -1.0028 0.1430 -2.0265 H 0 0 0 0 0 0 -0.5908 0.0438 -4.4987 H 0 0 0 0 0 0 3.0375 -1.1718 -1.3054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02625185 > -1.91596 > 7.07708e-05 > 1 > ZINC02625185-2414 $$$$ ZINC02627184 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -14.6471 3.3722 3.0120 C 0 0 0 0 0 0 -13.3169 3.8594 2.9137 O 0 0 0 0 0 0 -12.5481 3.4409 1.8502 C 0 0 0 0 0 0 -11.2349 3.9424 1.7758 C 0 0 0 0 0 0 -10.3774 3.5683 0.7233 C 0 0 0 0 0 0 -10.8167 2.6794 -0.2830 C 0 0 0 0 0 0 -12.1346 2.1769 -0.2099 C 0 0 0 0 0 0 -12.9933 2.5501 0.8433 C 0 0 0 0 0 0 -9.9280 2.2888 -1.3887 C 0 0 0 0 0 0 -10.2577 1.6384 -2.5569 C 0 0 0 0 0 0 -8.8861 1.3640 -3.5973 S 0 0 0 0 0 0 -7.8819 2.1566 -2.3920 C 0 0 0 0 0 0 -8.5556 2.5751 -1.3220 N 0 0 0 0 0 0 -6.4940 2.3862 -2.4372 N 0 0 0 0 0 0 -5.6163 2.0192 -3.3828 C 0 0 0 0 0 0 -5.9158 1.4140 -4.4092 O 0 0 0 0 0 0 -4.1560 2.4050 -3.1385 C 0 0 0 0 0 0 -3.9530 2.6732 -1.7529 O 0 0 0 0 0 0 -2.7415 3.0668 -1.3235 C 0 0 0 0 0 0 -1.7790 3.2046 -2.0754 O 0 0 0 0 0 0 -2.7199 3.2897 0.1509 C 0 0 0 0 0 0 -3.5510 2.5054 0.9814 C 0 0 0 0 0 0 -3.5279 2.6963 2.3737 C 0 0 0 0 0 0 -2.6681 3.6708 2.9004 C 0 0 0 0 0 0 -1.8721 4.4336 2.1321 N 0 0 0 0 0 0 -1.8946 4.2480 0.7947 C 0 0 0 0 0 0 -0.8414 5.3798 -0.0773 S 0 0 0 0 0 0 0.0808 6.3230 1.1685 C 0 0 0 0 0 0 -15.1198 3.7940 3.8988 H 0 0 0 0 0 0 -15.2445 3.6672 2.1483 H 0 0 0 0 0 0 -14.6674 2.2862 3.1128 H 0 0 0 0 0 0 -10.8824 4.6236 2.5364 H 0 0 0 0 0 0 -9.3766 3.9731 0.6928 H 0 0 0 0 0 0 -12.4995 1.4923 -0.9598 H 0 0 0 0 0 0 -13.9900 2.1372 0.8560 H 0 0 0 0 0 0 -11.2315 1.3049 -2.8774 H 0 0 0 0 0 0 -6.1041 2.8710 -1.6450 H 0 0 0 0 0 0 -3.9198 3.2833 -3.7420 H 0 0 0 0 0 0 -3.5098 1.5890 -3.4676 H 0 0 0 0 0 0 -4.2007 1.7480 0.5669 H 0 0 0 0 0 0 -4.1522 2.1047 3.0277 H 0 0 0 0 0 0 -2.6211 3.8452 3.9652 H 0 0 0 0 0 0 0.6603 5.6493 1.7997 H 0 0 0 0 0 0 0.7633 7.0211 0.6850 H 0 0 0 0 0 0 -0.6043 6.8875 1.8011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02627184 > -57.6796 > 8.22895e-05 > 1 > ZINC02627184-2415 $$$$ ZINC02627529 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1065 3.6391 -0.3837 C 0 0 0 0 0 0 0.7511 3.7339 0.9752 C 0 0 0 0 0 0 -0.3820 3.0506 1.4583 C 0 0 0 0 0 0 -1.1713 2.2717 0.5858 C 0 0 0 0 0 0 -0.8055 2.1744 -0.7749 C 0 0 0 0 0 0 0.3274 2.8577 -1.2578 C 0 0 0 0 0 0 -2.2403 1.6206 1.0809 N 0 0 0 0 0 0 -3.4881 1.2761 0.5730 C 0 0 0 0 0 0 -3.8961 1.4965 -0.6808 N 0 0 0 0 0 0 -5.1892 1.0428 -0.8969 N 0 0 0 0 0 0 -5.7232 0.4951 0.2006 C 0 0 0 0 0 0 -4.6695 0.4918 1.6082 S 0 0 0 0 0 0 -7.3467 -0.1847 0.3015 S 0 0 0 0 0 0 -7.8801 0.0636 -1.4302 C 0 0 0 0 0 0 -9.2924 -0.4312 -1.7470 C 0 0 0 0 0 0 -9.6810 -0.4061 -2.9115 O 0 0 0 0 0 0 -10.0215 -0.8748 -0.7076 N 0 0 0 0 0 0 -11.3447 -1.3922 -0.6692 C 0 0 0 0 0 0 -11.7440 -2.0507 0.5116 C 0 0 0 0 0 0 -13.0425 -2.5804 0.6330 C 0 0 0 0 0 0 -13.9747 -2.4560 -0.4201 C 0 0 0 0 0 0 -13.5762 -1.7869 -1.5986 C 0 0 0 0 0 0 -12.2773 -1.2582 -1.7244 C 0 0 0 0 0 0 -15.2206 -2.9698 -0.2933 N 0 0 0 0 0 0 -16.4072 -2.4424 -0.9693 C 0 0 0 0 0 0 -16.9612 -3.4636 -1.9806 C 0 0 0 0 0 0 -17.2527 -4.6868 -1.3099 O 0 0 0 0 0 0 -16.0892 -5.2483 -0.7079 C 0 0 0 0 0 0 -15.4973 -4.2675 0.3251 C 0 0 0 0 0 0 1.9752 4.1637 -0.7554 H 0 0 0 0 0 0 1.3475 4.3324 1.6481 H 0 0 0 0 0 0 -0.6387 3.1394 2.5036 H 0 0 0 0 0 0 -1.3848 1.5744 -1.4614 H 0 0 0 0 0 0 0.5968 2.7796 -2.3008 H 0 0 0 0 0 0 -2.1897 1.4858 2.0777 H 0 0 0 0 0 0 -7.8322 1.1256 -1.6740 H 0 0 0 0 0 0 -7.1847 -0.4483 -2.0966 H 0 0 0 0 0 0 -9.5170 -0.8687 0.1672 H 0 0 0 0 0 0 -11.0580 -2.1585 1.3386 H 0 0 0 0 0 0 -13.3214 -3.0672 1.5551 H 0 0 0 0 0 0 -14.2526 -1.6834 -2.4327 H 0 0 0 0 0 0 -12.0254 -0.7513 -2.6431 H 0 0 0 0 0 0 -17.1681 -2.2318 -0.2166 H 0 0 0 0 0 0 -16.2046 -1.4898 -1.4587 H 0 0 0 0 0 0 -16.2492 -3.6361 -2.7895 H 0 0 0 0 0 0 -17.8755 -3.0832 -2.4363 H 0 0 0 0 0 0 -15.3521 -5.4896 -1.4756 H 0 0 0 0 0 0 -16.3594 -6.1862 -0.2225 H 0 0 0 0 0 0 -14.5967 -4.7083 0.7522 H 0 0 0 0 0 0 -16.1989 -4.1268 1.1484 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02627529 > 7.04229 > 8.36746e-05 > 1 > ZINC02627529-2416 $$$$ ZINC02627533 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.2578 8.6865 0.5047 C 0 0 0 0 0 0 1.5266 7.9904 -0.0014 C 0 0 0 0 0 0 2.8149 8.6400 0.5525 C 0 0 0 0 0 0 4.1564 7.9845 0.1211 C 0 0 1 0 0 0 4.2859 6.5355 0.6050 C 0 0 0 0 0 0 4.3041 6.1831 1.7863 O 0 0 0 0 0 0 4.3701 5.7337 -0.4569 N 0 0 0 0 0 0 4.3688 6.4329 -1.5960 C 0 0 0 0 0 0 4.5179 5.9829 -2.7281 O 0 0 0 0 0 0 4.1732 7.7200 -1.3083 N 0 0 0 0 0 0 4.5886 4.2898 -0.3767 C 0 0 0 0 0 0 3.2528 3.5399 -0.3456 C 0 0 0 0 0 0 2.1992 4.1432 -0.5476 O 0 0 0 0 0 0 3.3293 2.2265 -0.0729 N 0 0 0 0 0 0 2.2767 1.2744 0.0200 C 0 0 0 0 0 0 2.5260 0.1019 0.7654 C 0 0 0 0 0 0 1.5344 -0.8912 0.8848 C 0 0 0 0 0 0 0.2882 -0.7277 0.2526 C 0 0 0 0 0 0 0.0330 0.4321 -0.5064 C 0 0 0 0 0 0 1.0241 1.4263 -0.6256 C 0 0 0 0 0 0 -1.4864 0.6392 -1.3003 Cl 0 0 0 0 0 0 -0.6541 -1.6926 0.3749 F 0 0 0 0 0 0 5.3688 8.8109 0.5912 C 0 0 0 0 0 0 5.5428 9.0877 1.9687 C 0 0 0 0 0 0 6.6363 9.8500 2.4214 C 0 0 0 0 0 0 7.5732 10.3529 1.5010 C 0 0 0 0 0 0 7.4137 10.0913 0.1283 C 0 0 0 0 0 0 6.3201 9.3281 -0.3247 C 0 0 0 0 0 0 0.1892 8.6422 1.5922 H 0 0 0 0 0 0 0.2349 9.7357 0.2086 H 0 0 0 0 0 0 -0.6344 8.2083 0.0989 H 0 0 0 0 0 0 1.5276 8.0151 -1.0916 H 0 0 0 0 0 0 1.4830 6.9367 0.2794 H 0 0 0 0 0 0 2.7557 8.6504 1.6417 H 0 0 0 0 0 0 2.8292 9.6878 0.2501 H 0 0 0 0 0 0 4.1155 8.4403 -2.0078 H 0 0 0 0 0 0 5.1669 4.0450 0.5157 H 0 0 0 0 0 0 5.1705 3.9424 -1.2320 H 0 0 0 0 0 0 4.2505 1.8884 0.1553 H 0 0 0 0 0 0 3.4747 -0.0449 1.2613 H 0 0 0 0 0 0 1.7241 -1.7839 1.4619 H 0 0 0 0 0 0 0.8005 2.2955 -1.2258 H 0 0 0 0 0 0 4.8391 8.7046 2.6945 H 0 0 0 0 0 0 6.7562 10.0470 3.4770 H 0 0 0 0 0 0 8.4128 10.9380 1.8478 H 0 0 0 0 0 0 8.1323 10.4780 -0.5800 H 0 0 0 0 0 0 6.2334 9.1513 -1.3861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02627533 > 4_R_10_5_23_3 > -21.9073 > 8.91733e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC02627533-2417 $$$$ ZINC02627534 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3797 7.3433 -1.4026 C 0 0 0 0 0 0 -2.0061 7.0250 -0.8005 C 0 0 0 0 0 0 -1.8959 5.5572 -0.3297 C 0 0 0 0 0 0 -0.5485 5.1441 0.3255 C 0 0 2 0 0 0 -0.2565 5.9238 1.6129 C 0 0 0 0 0 0 -0.9502 5.8926 2.6316 O 0 0 0 0 0 0 0.8586 6.6342 1.4413 N 0 0 0 0 0 0 1.3981 6.4106 0.2391 C 0 0 0 0 0 0 2.4652 6.8534 -0.1752 O 0 0 0 0 0 0 0.5808 5.6196 -0.4566 N 0 0 0 0 0 0 1.4882 7.4351 2.4908 C 0 0 0 0 0 0 0.9725 8.8774 2.4555 C 0 0 0 0 0 0 0.2649 9.2593 1.5236 O 0 0 0 0 0 0 1.3312 9.6490 3.4953 N 0 0 0 0 0 0 1.0159 11.0142 3.7406 C 0 0 0 0 0 0 1.0852 11.4665 5.0759 C 0 0 0 0 0 0 0.8026 12.8103 5.3890 C 0 0 0 0 0 0 0.4583 13.7177 4.3704 C 0 0 0 0 0 0 0.4002 13.2811 3.0316 C 0 0 0 0 0 0 0.6819 11.9367 2.7178 C 0 0 0 0 0 0 -0.0061 14.3871 1.7693 Cl 0 0 0 0 0 0 0.1917 15.0071 4.6871 F 0 0 0 0 0 0 -0.4915 3.6288 0.5989 C 0 0 0 0 0 0 0.5183 2.8064 0.0375 C 0 0 0 0 0 0 0.5423 1.4214 0.2923 C 0 0 0 0 0 0 -0.4421 0.8354 1.1082 C 0 0 0 0 0 0 -1.4522 1.6370 1.6693 C 0 0 0 0 0 0 -1.4767 3.0213 1.4141 C 0 0 0 0 0 0 -4.1767 7.1862 -0.6750 H 0 0 0 0 0 0 -3.4292 8.3837 -1.7256 H 0 0 0 0 0 0 -3.5882 6.7168 -2.2705 H 0 0 0 0 0 0 -1.8240 7.7049 0.0336 H 0 0 0 0 0 0 -1.2393 7.2437 -1.5444 H 0 0 0 0 0 0 -2.0775 4.9067 -1.1861 H 0 0 0 0 0 0 -2.7097 5.3563 0.3684 H 0 0 0 0 0 0 0.7662 5.3267 -1.4007 H 0 0 0 0 0 0 1.2869 6.9981 3.4703 H 0 0 0 0 0 0 2.5725 7.4429 2.3681 H 0 0 0 0 0 0 1.8400 9.1764 4.2252 H 0 0 0 0 0 0 1.3455 10.7876 5.8752 H 0 0 0 0 0 0 0.8484 13.1527 6.4120 H 0 0 0 0 0 0 0.6417 11.6392 1.6807 H 0 0 0 0 0 0 1.2912 3.2165 -0.5948 H 0 0 0 0 0 0 1.3184 0.8064 -0.1402 H 0 0 0 0 0 0 -0.4227 -0.2271 1.3037 H 0 0 0 0 0 0 -2.2093 1.1911 2.2983 H 0 0 0 0 0 0 -2.2579 3.6195 1.8621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02627534 > 4_S_10_5_23_3 > -21.9072 > 0.000101615 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC02627534-2418 $$$$ ZINC02627559 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.8626 -0.2857 -6.0699 C 0 0 0 0 0 0 7.7418 0.3123 -5.2401 C 0 0 0 0 0 0 6.5400 -0.4034 -5.0634 C 0 0 0 0 0 0 5.4925 0.1395 -4.2950 C 0 0 0 0 0 0 5.6363 1.4077 -3.6829 C 0 0 0 0 0 0 6.8368 2.1246 -3.8744 C 0 0 0 0 0 0 7.8862 1.5837 -4.6425 C 0 0 0 0 0 0 9.3390 2.4978 -4.8402 Cl 0 0 0 0 0 0 4.6163 2.0300 -2.9096 N 0 0 0 0 0 0 3.5628 1.4724 -2.2890 C 0 0 0 0 0 0 3.3239 0.2651 -2.2723 O 0 0 0 0 0 0 2.6444 2.4475 -1.5463 C 0 0 0 0 0 0 1.4507 1.7647 -1.0454 N 0 0 0 0 0 0 1.3112 1.3202 0.2042 C 0 0 0 0 0 0 2.1399 1.3820 1.1115 O 0 0 0 0 0 0 -0.0909 0.7655 0.3625 C 0 0 2 0 0 0 -0.0552 -0.3198 0.4648 H 0 0 0 0 0 0 -0.6195 1.1132 -0.9425 N 0 0 0 0 0 0 0.2955 1.6945 -1.7191 C 0 0 0 0 0 0 0.0873 2.1208 -2.8508 O 0 0 0 0 0 0 -0.8737 1.4141 1.5218 C 0 0 0 0 0 0 -2.3682 1.1542 1.4375 C 0 0 0 0 0 0 -3.2377 2.1509 0.9452 C 0 0 0 0 0 0 -4.6208 1.9012 0.8563 C 0 0 0 0 0 0 -5.1398 0.6558 1.2598 C 0 0 0 0 0 0 -4.2750 -0.3402 1.7530 C 0 0 0 0 0 0 -2.8915 -0.0918 1.8420 C 0 0 0 0 0 0 9.0920 0.3598 -6.9182 H 0 0 0 0 0 0 9.7644 -0.3934 -5.4665 H 0 0 0 0 0 0 8.5949 -1.2695 -6.4559 H 0 0 0 0 0 0 6.4100 -1.3748 -5.5181 H 0 0 0 0 0 0 4.5831 -0.4349 -4.1958 H 0 0 0 0 0 0 6.9722 3.0981 -3.4275 H 0 0 0 0 0 0 4.7203 3.0219 -2.7701 H 0 0 0 0 0 0 2.3614 3.2601 -2.2175 H 0 0 0 0 0 0 3.2005 2.9013 -0.7243 H 0 0 0 0 0 0 -1.5798 0.9662 -1.2125 H 0 0 0 0 0 0 -0.5011 1.0313 2.4734 H 0 0 0 0 0 0 -0.6986 2.4912 1.5481 H 0 0 0 0 0 0 -2.8493 3.1092 0.6312 H 0 0 0 0 0 0 -5.2847 2.6657 0.4790 H 0 0 0 0 0 0 -6.2012 0.4650 1.1924 H 0 0 0 0 0 0 -4.6733 -1.2953 2.0638 H 0 0 0 0 0 0 -2.2352 -0.8623 2.2209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02627559 > 16_R_18_14_21_17 > -35.2044 > 0.000136551 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC02627559-2419 $$$$ ZINC02627560 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0246 3.4351 0.2944 C 0 0 0 0 0 0 1.5859 2.9558 0.2373 C 0 0 0 0 0 0 1.2996 1.6427 -0.1887 C 0 0 0 0 0 0 -0.0316 1.1883 -0.2459 C 0 0 0 0 0 0 -1.0967 2.0414 0.1122 C 0 0 0 0 0 0 -0.8045 3.3556 0.5517 C 0 0 0 0 0 0 0.5265 3.8126 0.6109 C 0 0 0 0 0 0 0.8413 5.4235 1.1512 Cl 0 0 0 0 0 0 -2.4130 1.5050 0.0465 N 0 0 0 0 0 0 -3.5874 2.1532 -0.0293 C 0 0 0 0 0 0 -3.7026 3.3774 -0.0860 O 0 0 0 0 0 0 -4.8324 1.2612 -0.0723 C 0 0 0 0 0 0 -6.0514 2.0643 0.0246 N 0 0 0 0 0 0 -6.7736 2.4614 -1.0238 C 0 0 0 0 0 0 -6.5323 2.2580 -2.2128 O 0 0 0 0 0 0 -7.9954 3.1985 -0.5130 C 0 0 1 0 0 0 -8.9050 2.6783 -0.8147 H 0 0 0 0 0 0 -7.7834 3.0284 0.9120 N 0 0 0 0 0 0 -6.6611 2.3597 1.1794 C 0 0 0 0 0 0 -6.2735 2.0573 2.3037 O 0 0 0 0 0 0 -8.0239 4.6783 -0.9442 C 0 0 0 0 0 0 -9.0193 5.5011 -0.1441 C 0 0 0 0 0 0 -10.3925 5.4563 -0.4640 C 0 0 0 0 0 0 -11.3176 6.2091 0.2850 C 0 0 0 0 0 0 -10.8733 7.0089 1.3557 C 0 0 0 0 0 0 -9.5030 7.0567 1.6767 C 0 0 0 0 0 0 -8.5770 6.3049 0.9280 C 0 0 0 0 0 0 3.2878 3.7217 1.3130 H 0 0 0 0 0 0 3.7198 2.6609 -0.0300 H 0 0 0 0 0 0 3.1597 4.3033 -0.3515 H 0 0 0 0 0 0 2.1005 0.9762 -0.4743 H 0 0 0 0 0 0 -0.2241 0.1780 -0.5768 H 0 0 0 0 0 0 -1.5863 4.0338 0.8584 H 0 0 0 0 0 0 -2.4722 0.5006 0.0065 H 0 0 0 0 0 0 -4.8251 0.6855 -0.9991 H 0 0 0 0 0 0 -4.7905 0.5399 0.7456 H 0 0 0 0 0 0 -8.4001 3.4017 1.6168 H 0 0 0 0 0 0 -7.0317 5.1242 -0.8474 H 0 0 0 0 0 0 -8.2760 4.7471 -2.0036 H 0 0 0 0 0 0 -10.7419 4.8457 -1.2843 H 0 0 0 0 0 0 -12.3687 6.1746 0.0374 H 0 0 0 0 0 0 -11.5830 7.5875 1.9293 H 0 0 0 0 0 0 -9.1611 7.6717 2.4967 H 0 0 0 0 0 0 -7.5270 6.3466 1.1824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02627560 > 16_S_18_14_21_17 > -35.2288 > 9.50432e-05 > 1 > 16_S_18_14_21_17 > 16_S_18_14_21_17 > ZINC02627560-2420 $$$$ ZINC02627789 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.9006 6.2018 3.9191 C 0 0 0 0 0 0 6.0969 5.4642 2.8685 C 0 0 0 0 0 0 6.3508 5.6881 1.5004 C 0 0 0 0 0 0 5.6045 5.0064 0.5208 C 0 0 0 0 0 0 4.5953 4.0975 0.9026 C 0 0 0 0 0 0 4.3440 3.8730 2.2741 C 0 0 0 0 0 0 5.0922 4.5537 3.2530 C 0 0 0 0 0 0 3.7402 3.4094 -0.1560 C 0 0 1 0 0 0 4.1818 3.6077 -1.1345 H 0 0 0 0 0 0 3.7381 1.8932 0.0005 C 0 0 0 0 0 0 2.6139 1.1421 0.1335 C 0 0 0 0 0 0 1.3344 1.7775 0.1196 N 0 0 0 0 0 0 0.1380 1.1316 0.2490 C 0 0 0 0 0 0 -0.0208 -0.0787 0.4390 O 0 0 0 0 0 0 -1.0866 2.0276 0.1385 C 0 0 0 0 0 0 -0.4485 3.6735 -0.1229 S 0 0 0 0 0 0 1.2426 3.1683 -0.0696 C 0 0 0 0 0 0 2.3238 3.9692 -0.1975 C 0 0 0 0 0 0 2.1509 5.3782 -0.5243 C 0 0 0 0 0 0 1.8970 5.7988 -1.6512 O 0 0 0 0 0 0 2.3210 6.1494 0.5621 N 0 0 0 0 0 0 2.2909 7.5628 0.6621 C 0 0 0 0 0 0 3.0531 8.1579 1.6898 C 0 0 0 0 0 0 3.0510 9.5560 1.8593 C 0 0 0 0 0 0 2.2787 10.3682 1.0072 C 0 0 0 0 0 0 1.5067 9.7803 -0.0129 C 0 0 0 0 0 0 1.5080 8.3823 -0.1848 C 0 0 0 0 0 0 2.7078 -0.2414 0.2733 N 0 0 0 0 0 0 5.0362 1.2913 -0.0198 C 0 0 0 0 0 0 6.0637 0.7576 -0.0477 N 0 0 0 0 0 0 6.4510 7.1734 4.1243 H 0 0 0 0 0 0 6.9402 5.6366 4.8508 H 0 0 0 0 0 0 7.9250 6.3614 3.5810 H 0 0 0 0 0 0 7.1176 6.3860 1.1951 H 0 0 0 0 0 0 5.8034 5.1996 -0.5241 H 0 0 0 0 0 0 3.5728 3.1814 2.5832 H 0 0 0 0 0 0 4.8924 4.3732 4.2997 H 0 0 0 0 0 0 -1.7094 1.7193 -0.7010 H 0 0 0 0 0 0 -1.6757 1.9834 1.0542 H 0 0 0 0 0 0 2.6574 5.6578 1.3758 H 0 0 0 0 0 0 3.6559 7.5473 2.3475 H 0 0 0 0 0 0 3.6436 10.0054 2.6426 H 0 0 0 0 0 0 2.2771 11.4411 1.1360 H 0 0 0 0 0 0 0.9103 10.4004 -0.6662 H 0 0 0 0 0 0 0.8996 7.9541 -0.9682 H 0 0 0 0 0 0 1.8601 -0.7989 0.3773 H 0 0 0 0 0 0 3.5758 -0.7648 0.2772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC02627789 > 8_S_18_10_5_9 > 74.1912 > 6.99516e-05 > 1 > 8_S_18_10_5_9 > 8_S_18_10_5_9 > ZINC02627789-2421 $$$$ ZINC02628034 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.8827 -0.1645 -6.1388 C 0 0 0 0 0 0 7.7562 0.3705 -5.2784 C 0 0 0 0 0 0 6.6672 -0.4579 -4.9428 C 0 0 0 0 0 0 5.6193 0.0344 -4.1407 C 0 0 0 0 0 0 5.6520 1.3661 -3.6583 C 0 0 0 0 0 0 6.7449 2.1921 -4.0031 C 0 0 0 0 0 0 7.7910 1.6973 -4.8050 C 0 0 0 0 0 0 6.8175 3.9946 -3.3846 Br 0 0 0 0 0 0 4.6397 1.9543 -2.8499 N 0 0 0 0 0 0 3.5726 1.4003 -2.2544 C 0 0 0 0 0 0 3.2812 0.2063 -2.3124 O 0 0 0 0 0 0 2.6989 2.3656 -1.4479 C 0 0 0 0 0 0 1.4653 1.7128 -1.0074 N 0 0 0 0 0 0 1.2876 1.1880 0.2058 C 0 0 0 0 0 0 2.1078 1.1373 1.1214 O 0 0 0 0 0 0 -0.1442 0.7011 0.3129 C 0 0 2 0 0 0 -0.1684 -0.3890 0.3383 H 0 0 0 0 0 0 -0.6377 1.1683 -0.9683 N 0 0 0 0 0 0 0.3162 1.7530 -1.6938 C 0 0 0 0 0 0 0.1444 2.2682 -2.7941 O 0 0 0 0 0 0 -0.9044 1.3085 1.5089 C 0 0 0 0 0 0 -2.4096 1.1363 1.3951 C 0 0 0 0 0 0 -3.2187 2.2100 0.9659 C 0 0 0 0 0 0 -4.6121 2.0423 0.8492 C 0 0 0 0 0 0 -5.2016 0.8022 1.1618 C 0 0 0 0 0 0 -4.3971 -0.2706 1.5919 C 0 0 0 0 0 0 -3.0035 -0.1043 1.7086 C 0 0 0 0 0 0 9.6333 -0.6521 -5.5161 H 0 0 0 0 0 0 8.5090 -0.8930 -6.8592 H 0 0 0 0 0 0 9.3671 0.6386 -6.6951 H 0 0 0 0 0 0 6.6266 -1.4776 -5.2990 H 0 0 0 0 0 0 4.8015 -0.6326 -3.9158 H 0 0 0 0 0 0 8.6189 2.3448 -5.0533 H 0 0 0 0 0 0 4.7731 2.9404 -2.6807 H 0 0 0 0 0 0 2.4667 3.2402 -2.0580 H 0 0 0 0 0 0 3.2702 2.7269 -0.5913 H 0 0 0 0 0 0 -1.6012 1.0936 -1.2559 H 0 0 0 0 0 0 -0.5635 0.8408 2.4340 H 0 0 0 0 0 0 -0.6723 2.3701 1.6121 H 0 0 0 0 0 0 -2.7759 3.1651 0.7217 H 0 0 0 0 0 0 -5.2297 2.8657 0.5202 H 0 0 0 0 0 0 -6.2709 0.6743 1.0730 H 0 0 0 0 0 0 -4.8496 -1.2217 1.8330 H 0 0 0 0 0 0 -2.3937 -0.9332 2.0387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02628034 > 16_R_18_14_21_17 > -41.3617 > 9.34057e-05 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC02628034-2422 $$$$ ZINC02628155 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.6019 1.0101 -1.6420 C 0 0 0 0 0 0 -6.5819 2.0253 -2.2710 C 0 0 1 0 0 0 -6.0590 2.4985 -3.1037 H 0 0 0 0 0 0 -7.7991 1.2767 -2.8573 C 0 0 0 0 0 0 -8.7927 2.2297 -3.5393 C 0 0 0 0 0 0 -9.2613 3.3280 -2.5751 C 0 0 0 0 0 0 -8.0604 4.1006 -2.0065 C 0 0 0 0 0 0 -7.0426 3.1656 -1.3115 C 0 0 2 0 0 0 -5.8845 3.9701 -0.7292 C 0 0 0 0 0 0 -5.1342 4.6981 -1.3788 O 0 0 0 0 0 0 -5.8286 3.7529 0.5846 N 0 0 0 0 0 0 -6.8573 3.0002 0.9962 C 0 0 0 0 0 0 -7.1302 2.6998 2.1528 O 0 0 0 0 0 0 -7.5745 2.6365 -0.0693 N 0 0 0 0 0 0 -4.8865 4.4308 1.4731 C 0 0 0 0 0 0 -3.5769 3.6479 1.5089 C 0 0 0 0 0 0 -3.3880 2.8367 2.4098 O 0 0 0 0 0 0 -2.7268 3.8880 0.4975 N 0 0 0 0 0 0 -1.4219 3.3784 0.2473 C 0 0 0 0 0 0 -0.7031 2.5575 1.1517 C 0 0 0 0 0 0 0.5938 2.1097 0.8328 C 0 0 0 0 0 0 1.1921 2.4802 -0.3857 C 0 0 0 0 0 0 0.4897 3.2994 -1.2883 C 0 0 0 0 0 0 -0.8110 3.7408 -0.9769 C 0 0 0 0 0 0 -1.6669 4.7641 -2.1395 S 0 0 0 0 0 0 -2.5065 3.6121 -3.1975 C 0 0 0 0 0 0 -2.3181 2.2142 -3.1002 C 0 0 0 0 0 0 -2.9951 1.3472 -3.9808 C 0 0 0 0 0 0 -3.8663 1.8675 -4.9569 C 0 0 0 0 0 0 -4.0612 3.2585 -5.0525 C 0 0 0 0 0 0 -3.3820 4.1257 -4.1747 C 0 0 0 0 0 0 -6.0466 0.4820 -0.7980 H 0 0 0 0 0 0 -5.3016 0.2583 -2.3720 H 0 0 0 0 0 0 -4.6875 1.4893 -1.2907 H 0 0 0 0 0 0 -8.3102 0.7222 -2.0692 H 0 0 0 0 0 0 -7.4628 0.5332 -3.5812 H 0 0 0 0 0 0 -9.6517 1.6683 -3.9093 H 0 0 0 0 0 0 -8.3235 2.6835 -4.4137 H 0 0 0 0 0 0 -9.8417 2.8875 -1.7635 H 0 0 0 0 0 0 -9.9318 4.0147 -3.0933 H 0 0 0 0 0 0 -8.4094 4.8714 -1.3171 H 0 0 0 0 0 0 -7.5635 4.6325 -2.8203 H 0 0 0 0 0 0 -8.3955 2.0573 -0.0123 H 0 0 0 0 0 0 -5.2849 4.5015 2.4870 H 0 0 0 0 0 0 -4.7047 5.4556 1.1453 H 0 0 0 0 0 0 -3.0681 4.5149 -0.2229 H 0 0 0 0 0 0 -1.1177 2.2598 2.1023 H 0 0 0 0 0 0 1.1314 1.4847 1.5315 H 0 0 0 0 0 0 2.1892 2.1401 -0.6260 H 0 0 0 0 0 0 0.9462 3.5884 -2.2237 H 0 0 0 0 0 0 -1.6577 1.7813 -2.3656 H 0 0 0 0 0 0 -2.8455 0.2801 -3.9046 H 0 0 0 0 0 0 -4.3860 1.2005 -5.6300 H 0 0 0 0 0 0 -4.7308 3.6628 -5.7974 H 0 0 0 0 0 0 -3.5350 5.1926 -4.2471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02628155 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > -30.8995 > 0.000123009 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC02628155-2423 $$$$ ZINC02628156 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0256 4.1055 1.3203 C 0 0 0 0 0 0 -3.2487 3.7584 0.0329 C 0 0 2 0 0 0 -2.3668 4.4010 0.0366 H 0 0 0 0 0 0 -4.0590 4.1448 -1.2227 C 0 0 0 0 0 0 -3.2519 3.9104 -2.5096 C 0 0 0 0 0 0 -2.7653 2.4575 -2.6100 C 0 0 0 0 0 0 -1.9566 2.0506 -1.3647 C 0 0 0 0 0 0 -2.7275 2.2875 -0.0410 C 0 0 2 0 0 0 -3.7881 1.2050 0.2042 C 0 0 0 0 0 0 -4.8238 1.0668 -0.4477 O 0 0 0 0 0 0 -3.4126 0.4704 1.2518 N 0 0 0 0 0 0 -2.3037 0.9580 1.8169 C 0 0 0 0 0 0 -1.7718 0.5561 2.8475 O 0 0 0 0 0 0 -1.8700 1.9899 1.0914 N 0 0 0 0 0 0 -4.2197 -0.6045 1.8298 C 0 0 0 0 0 0 -3.8154 -1.9656 1.2553 C 0 0 0 0 0 0 -2.8955 -2.0445 0.4412 O 0 0 0 0 0 0 -4.5293 -3.0082 1.7061 N 0 0 0 0 0 0 -4.4470 -4.3967 1.4039 C 0 0 0 0 0 0 -3.4932 -4.9590 0.5197 C 0 0 0 0 0 0 -3.4785 -6.3444 0.2749 C 0 0 0 0 0 0 -4.4125 -7.1820 0.9088 C 0 0 0 0 0 0 -5.3632 -6.6349 1.7897 C 0 0 0 0 0 0 -5.3870 -5.2437 2.0430 C 0 0 0 0 0 0 -6.5794 -4.5175 3.1569 S 0 0 0 0 0 0 -7.5512 -5.8799 3.7106 C 0 0 0 0 0 0 -8.7046 -6.2558 2.9948 C 0 0 0 0 0 0 -9.4772 -7.3491 3.4339 C 0 0 0 0 0 0 -9.0975 -8.0617 4.5889 C 0 0 0 0 0 0 -7.9463 -7.6801 5.3067 C 0 0 0 0 0 0 -7.1730 -6.5870 4.8686 C 0 0 0 0 0 0 -4.9563 3.5420 1.3956 H 0 0 0 0 0 0 -3.4383 3.9037 2.2163 H 0 0 0 0 0 0 -4.2869 5.1639 1.3419 H 0 0 0 0 0 0 -4.3507 5.1945 -1.1696 H 0 0 0 0 0 0 -4.9892 3.5764 -1.2646 H 0 0 0 0 0 0 -2.3962 4.5866 -2.5349 H 0 0 0 0 0 0 -3.8627 4.1565 -3.3792 H 0 0 0 0 0 0 -2.1547 2.3317 -3.5049 H 0 0 0 0 0 0 -3.6213 1.7925 -2.7341 H 0 0 0 0 0 0 -1.6704 1.0006 -1.4543 H 0 0 0 0 0 0 -1.0232 2.6144 -1.3495 H 0 0 0 0 0 0 -1.0502 2.5215 1.3318 H 0 0 0 0 0 0 -4.1037 -0.6272 2.9147 H 0 0 0 0 0 0 -5.2796 -0.4337 1.6344 H 0 0 0 0 0 0 -5.2607 -2.7904 2.3679 H 0 0 0 0 0 0 -2.7580 -4.3534 0.0134 H 0 0 0 0 0 0 -2.7467 -6.7621 -0.4017 H 0 0 0 0 0 0 -4.4000 -8.2458 0.7199 H 0 0 0 0 0 0 -6.0630 -7.3084 2.2582 H 0 0 0 0 0 0 -8.9942 -5.7084 2.1095 H 0 0 0 0 0 0 -10.3614 -7.6395 2.8851 H 0 0 0 0 0 0 -9.6913 -8.8995 4.9262 H 0 0 0 0 0 0 -7.6568 -8.2242 6.1941 H 0 0 0 0 0 0 -6.2902 -6.2930 5.4176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02628156 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > -28.8572 > 0.000100301 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC02628156-2424 $$$$ ZINC02628237 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8963 1.8717 -11.9193 C 0 0 0 0 0 0 -2.2136 1.9214 -10.5651 C 0 0 0 0 0 0 -0.8221 1.7150 -10.4722 C 0 0 0 0 0 0 -0.1790 1.7584 -9.2206 C 0 0 0 0 0 0 -0.9174 1.9988 -8.0427 C 0 0 0 0 0 0 -2.3131 2.2182 -8.1412 C 0 0 0 0 0 0 -2.9589 2.1764 -9.3922 C 0 0 0 0 0 0 -4.6638 2.4479 -9.4703 Cl 0 0 0 0 0 0 -0.1949 2.0466 -6.8179 N 0 0 0 0 0 0 -0.6476 1.8923 -5.5622 C 0 0 0 0 0 0 -1.8177 1.6452 -5.2718 O 0 0 0 0 0 0 0.4096 2.0173 -4.4609 C 0 0 0 0 0 0 -0.2010 1.9258 -3.1342 N 0 0 0 0 0 0 -0.2555 0.8079 -2.4099 C 0 0 0 0 0 0 0.1587 -0.3043 -2.7342 O 0 0 0 0 0 0 -0.8802 1.1260 -1.0636 C 0 0 2 0 0 0 -1.8799 0.6933 -1.0082 H 0 0 0 0 0 0 -0.9722 2.5675 -1.2112 N 0 0 0 0 0 0 -0.5931 2.9859 -2.4192 C 0 0 0 0 0 0 -0.5707 4.1580 -2.7824 O 0 0 0 0 0 0 -0.0237 0.7258 0.1523 C 0 0 0 0 0 0 -0.4684 1.2960 1.4650 C 0 0 0 0 0 0 0.2054 2.2175 2.1900 C 0 0 0 0 0 0 -0.5110 2.5207 3.3303 N 0 0 0 0 0 0 -0.1889 3.1854 4.0200 H 0 0 0 0 0 0 -1.6879 1.8056 3.4010 C 0 0 0 0 0 0 -1.6875 1.0080 2.2161 C 0 0 0 0 0 0 -2.7983 0.1538 2.0183 C 0 0 0 0 0 0 -3.8548 0.0984 2.9508 C 0 0 0 0 0 0 -3.8243 0.8995 4.1092 C 0 0 0 0 0 0 -2.7345 1.7594 4.3385 C 0 0 0 0 0 0 -3.3768 2.8263 -12.1361 H 0 0 0 0 0 0 -2.1875 1.6598 -12.7198 H 0 0 0 0 0 0 -3.6603 1.0936 -11.9292 H 0 0 0 0 0 0 -0.2397 1.5219 -11.3614 H 0 0 0 0 0 0 0.8882 1.5958 -9.1765 H 0 0 0 0 0 0 -2.9128 2.4295 -7.2688 H 0 0 0 0 0 0 0.8011 2.1659 -6.9041 H 0 0 0 0 0 0 0.9335 2.9682 -4.5713 H 0 0 0 0 0 0 1.1559 1.2324 -4.5933 H 0 0 0 0 0 0 -1.3091 3.1841 -0.4883 H 0 0 0 0 0 0 -0.0131 -0.3610 0.2447 H 0 0 0 0 0 0 1.0140 1.0187 -0.0152 H 0 0 0 0 0 0 1.1560 2.6441 1.9012 H 0 0 0 0 0 0 -2.8352 -0.4682 1.1364 H 0 0 0 0 0 0 -4.6914 -0.5628 2.7758 H 0 0 0 0 0 0 -4.6357 0.8533 4.8208 H 0 0 0 0 0 0 -2.7058 2.3750 5.2251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02628237 > 16_R_18_14_21_17 > -38.9126 > 6.9651e-05 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC02628237-2425 $$$$ ZINC02628267 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7733 7.5310 15.5200 C 0 0 0 0 0 0 -7.3564 6.7666 14.2828 C 0 0 0 0 0 0 -6.7040 5.4785 14.3758 C 0 0 0 0 0 0 -6.3322 4.7932 13.2776 C 0 0 0 0 0 0 -6.5653 5.3094 11.9418 C 0 0 0 0 0 0 -6.2204 4.6754 10.8658 N 0 0 0 0 0 0 -6.4593 5.2224 9.6074 C 0 0 0 0 0 0 -7.0777 6.4131 9.4822 C 0 0 0 0 0 0 -7.4930 7.1659 10.6589 C 0 0 0 0 0 0 -8.0600 8.2565 10.5505 O 0 0 0 0 0 0 -7.2132 6.5815 11.8660 N 0 0 0 0 0 0 -7.5835 7.2599 13.0525 C 0 0 0 0 0 0 -6.0172 4.4190 8.4034 C 0 0 0 0 0 0 -4.3538 4.9039 7.8614 S 0 0 0 0 0 0 -4.1386 3.7716 6.5273 C 0 0 0 0 0 0 -5.0803 2.9371 6.0698 N 0 0 0 0 0 0 -4.6276 2.1666 5.0085 N 0 0 0 0 0 0 -3.3575 2.4410 4.6940 C 0 0 0 0 0 0 -2.6014 3.6818 5.6789 S 0 0 0 0 0 0 -2.6355 1.8312 3.6773 N 0 0 0 0 0 0 -2.9123 0.9884 2.6670 C 0 0 0 0 0 0 -3.9770 0.0632 2.7229 C 0 0 0 0 0 0 -4.2197 -0.8015 1.6401 C 0 0 0 0 0 0 -3.3963 -0.7487 0.5010 C 0 0 0 0 0 0 -2.3269 0.1658 0.4453 C 0 0 0 0 0 0 -2.0731 1.0417 1.5307 C 0 0 0 0 0 0 -1.0404 1.9603 1.5573 O 0 0 0 0 0 0 -0.1969 2.0524 0.4188 C 0 0 0 0 0 0 -8.8572 7.5020 15.6347 H 0 0 0 0 0 0 -7.3229 7.1064 16.4176 H 0 0 0 0 0 0 -7.4637 8.5743 15.4485 H 0 0 0 0 0 0 -6.5089 5.0523 15.3492 H 0 0 0 0 0 0 -5.8494 3.8379 13.4188 H 0 0 0 0 0 0 -7.2625 6.8309 8.5037 H 0 0 0 0 0 0 -8.0686 8.2171 12.9132 H 0 0 0 0 0 0 -6.7253 4.5596 7.5854 H 0 0 0 0 0 0 -6.0224 3.3563 8.6514 H 0 0 0 0 0 0 -1.7456 2.2776 3.5026 H 0 0 0 0 0 0 -4.6142 0.0029 3.5924 H 0 0 0 0 0 0 -5.0380 -1.5053 1.6875 H 0 0 0 0 0 0 -3.5830 -1.4131 -0.3304 H 0 0 0 0 0 0 -1.7144 0.1735 -0.4424 H 0 0 0 0 0 0 0.3298 1.1148 0.2359 H 0 0 0 0 0 0 0.5543 2.8235 0.5890 H 0 0 0 0 0 0 -0.7594 2.3322 -0.4729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02628267 > -5.71319 > 0.000112666 > 1 > ZINC02628267-2426 $$$$ ZINC02629051 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.8035 8.1850 -0.5168 C 0 0 0 0 0 0 7.5423 8.9814 -0.1288 C 0 0 1 0 0 0 6.2693 8.3096 -0.6517 C 0 0 0 0 0 0 5.9957 8.1549 -1.8432 O 0 0 0 0 0 0 5.5207 7.9391 0.3875 N 0 0 0 0 0 0 6.0805 8.3053 1.5445 C 0 0 0 0 0 0 5.5909 8.1842 2.6634 O 0 0 0 0 0 0 7.2777 8.8362 1.2916 N 0 0 0 0 0 0 4.1838 7.3557 0.2701 C 0 0 0 0 0 0 4.2514 5.8251 0.2820 C 0 0 0 0 0 0 5.3349 5.2564 0.4156 O 0 0 0 0 0 0 3.0762 5.1941 0.1216 N 0 0 0 0 0 0 2.8034 3.7973 0.0959 C 0 0 0 0 0 0 1.5991 3.3842 -0.5089 C 0 0 0 0 0 0 1.2371 2.0248 -0.5629 C 0 0 0 0 0 0 2.1003 1.0600 0.0128 C 0 0 0 0 0 0 3.3090 1.4542 0.6390 C 0 0 0 0 0 0 3.6464 2.8212 0.6772 C 0 0 0 0 0 0 4.1964 0.5811 1.2318 O 0 0 0 0 0 0 3.9089 -0.8086 1.1902 C 0 0 0 0 0 0 0.0421 1.7290 -1.1837 O 0 0 0 0 0 0 -0.3500 0.3672 -1.2775 C 0 0 0 0 0 0 7.6164 10.4495 -0.5880 C 0 0 0 0 0 0 7.8073 10.7511 -1.9579 C 0 0 0 0 0 0 7.8875 12.0857 -2.4004 C 0 0 0 0 0 0 7.7820 13.1412 -1.4776 C 0 0 0 0 0 0 7.5958 12.8592 -0.1124 C 0 0 0 0 0 0 7.5147 11.5244 0.3312 C 0 0 0 0 0 0 7.8799 14.7761 -2.0172 Cl 0 0 0 0 0 0 8.9529 8.1701 -1.5968 H 0 0 0 0 0 0 9.6971 8.6167 -0.0662 H 0 0 0 0 0 0 8.7355 7.1454 -0.1918 H 0 0 0 0 0 0 7.8932 9.1724 2.0129 H 0 0 0 0 0 0 3.7038 7.6881 -0.6518 H 0 0 0 0 0 0 3.5491 7.6910 1.0920 H 0 0 0 0 0 0 2.2866 5.7929 -0.0570 H 0 0 0 0 0 0 0.9337 4.1107 -0.9514 H 0 0 0 0 0 0 1.8333 0.0173 -0.0209 H 0 0 0 0 0 0 4.5654 3.0991 1.1716 H 0 0 0 0 0 0 3.8470 -1.1726 0.1638 H 0 0 0 0 0 0 4.7110 -1.3558 1.6855 H 0 0 0 0 0 0 2.9806 -1.0394 1.7144 H 0 0 0 0 0 0 -0.4854 -0.0776 -0.2908 H 0 0 0 0 0 0 -1.3040 0.3032 -1.8007 H 0 0 0 0 0 0 0.3756 -0.2188 -1.8434 H 0 0 0 0 0 0 7.8824 9.9553 -2.6858 H 0 0 0 0 0 0 8.0279 12.3009 -3.4496 H 0 0 0 0 0 0 7.5153 13.6714 0.5952 H 0 0 0 0 0 0 7.3715 11.3504 1.3870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02629051 > 2_R_8_3_23_1 > -20.8584 > 9.87317e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC02629051-2427 $$$$ ZINC02629052 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8760 -0.4030 -1.5728 C 0 0 0 0 0 0 -0.1600 -0.0651 -0.2498 C 0 0 2 0 0 0 -0.0849 1.4446 -0.0111 C 0 0 0 0 0 0 -1.0562 2.2032 -0.0151 O 0 0 0 0 0 0 1.1932 1.7928 0.1398 N 0 0 0 0 0 0 2.0062 0.7610 -0.1099 C 0 0 0 0 0 0 3.2326 0.7890 -0.1460 O 0 0 0 0 0 0 1.2644 -0.3151 -0.3782 N 0 0 0 0 0 0 1.6520 3.1694 0.3308 C 0 0 0 0 0 0 1.8161 3.4879 1.8201 C 0 0 0 0 0 0 1.7067 2.5927 2.6573 O 0 0 0 0 0 0 2.0626 4.7759 2.1124 N 0 0 0 0 0 0 2.2694 5.3840 3.3826 C 0 0 0 0 0 0 2.0726 6.7768 3.4730 C 0 0 0 0 0 0 2.2726 7.4662 4.6841 C 0 0 0 0 0 0 2.6897 6.7407 5.8274 C 0 0 0 0 0 0 2.9079 5.3423 5.7556 C 0 0 0 0 0 0 2.6987 4.6784 4.5310 C 0 0 0 0 0 0 3.3247 4.5666 6.8166 O 0 0 0 0 0 0 3.5072 5.1887 8.0796 C 0 0 0 0 0 0 2.0449 8.8259 4.6648 O 0 0 0 0 0 0 2.2112 9.5545 5.8724 C 0 0 0 0 0 0 -0.8028 -0.7703 0.9576 C 0 0 0 0 0 0 -2.1763 -0.5738 1.2385 C 0 0 0 0 0 0 -2.7884 -1.2135 2.3337 C 0 0 0 0 0 0 -2.0356 -2.0616 3.1651 C 0 0 0 0 0 0 -0.6699 -2.2671 2.8999 C 0 0 0 0 0 0 -0.0565 -1.6281 1.8045 C 0 0 0 0 0 0 -2.7848 -2.8476 4.5050 Cl 0 0 0 0 0 0 -0.4145 0.1051 -2.4206 H 0 0 0 0 0 0 -0.8489 -1.4744 -1.7717 H 0 0 0 0 0 0 -1.9230 -0.0993 -1.5519 H 0 0 0 0 0 0 1.6586 -1.2154 -0.5933 H 0 0 0 0 0 0 2.6079 3.3277 -0.1711 H 0 0 0 0 0 0 0.9456 3.8716 -0.1148 H 0 0 0 0 0 0 2.0435 5.4070 1.3281 H 0 0 0 0 0 0 1.7539 7.3399 2.6082 H 0 0 0 0 0 0 2.8481 7.2573 6.7589 H 0 0 0 0 0 0 2.8841 3.6151 4.4971 H 0 0 0 0 0 0 4.2891 5.9482 8.0404 H 0 0 0 0 0 0 2.5812 5.6384 8.4404 H 0 0 0 0 0 0 3.8140 4.4382 8.8081 H 0 0 0 0 0 0 1.9824 10.6049 5.6929 H 0 0 0 0 0 0 1.5338 9.1984 6.6498 H 0 0 0 0 0 0 3.2391 9.4987 6.2333 H 0 0 0 0 0 0 -2.7709 0.0837 0.6202 H 0 0 0 0 0 0 -3.8360 -1.0504 2.5403 H 0 0 0 0 0 0 -0.0913 -2.9145 3.5425 H 0 0 0 0 0 0 0.9954 -1.8058 1.6387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02629052 > 2_S_8_3_23_1 > -20.6212 > 0.000134719 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC02629052-2428 $$$$ ZINC02630395 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.0262 11.8812 -0.3319 C 0 0 0 0 0 0 4.7945 11.0261 -0.0675 C 0 0 0 0 0 0 3.7657 11.5653 0.3295 O 0 0 0 0 0 0 4.9336 9.7111 -0.3100 N 0 0 0 0 0 0 3.9880 8.6585 -0.1640 C 0 0 0 0 0 0 2.7942 8.7666 0.5895 C 0 0 0 0 0 0 1.9174 7.6696 0.6974 C 0 0 0 0 0 0 2.2160 6.4454 0.0639 C 0 0 0 0 0 0 3.4123 6.3344 -0.6799 C 0 0 0 0 0 0 4.2901 7.4303 -0.7889 C 0 0 0 0 0 0 1.2802 5.3190 0.1985 C 0 0 0 0 0 0 1.4801 4.1852 -0.3858 N 0 0 0 0 0 0 0.5920 3.1381 -0.2508 N 0 0 0 0 0 0 -0.7523 3.1880 -0.3406 C 0 0 0 0 0 0 -1.4552 4.1822 -0.5426 O 0 0 0 0 0 0 -1.3096 1.7705 -0.1884 C 0 0 2 0 0 0 -0.0486 1.0547 -0.1903 N 0 0 0 0 0 0 1.0126 1.8637 -0.1697 C 0 0 0 0 0 0 2.1745 1.4699 -0.1002 O 0 0 0 0 0 0 -2.1585 1.3524 -1.4053 C 0 0 0 0 0 0 -2.0853 1.6353 1.1342 C 0 0 0 0 0 0 -3.2957 2.3423 1.3181 C 0 0 0 0 0 0 -4.0283 2.2300 2.5153 C 0 0 0 0 0 0 -3.5683 1.3989 3.5652 C 0 0 0 0 0 0 -2.3647 0.6915 3.3814 C 0 0 0 0 0 0 -1.6302 0.8029 2.1852 C 0 0 0 0 0 0 -4.2126 1.2228 4.7717 O 0 0 0 0 0 0 -5.3820 1.8621 5.0443 C 0 0 0 0 0 0 -5.2322 3.2101 5.0259 F 0 0 0 0 0 0 -6.3608 1.5082 4.1743 F 0 0 0 0 0 0 6.3084 11.8325 -1.3835 H 0 0 0 0 0 0 5.8237 12.9236 -0.0835 H 0 0 0 0 0 0 6.8654 11.5452 0.2770 H 0 0 0 0 0 0 5.8270 9.4398 -0.6865 H 0 0 0 0 0 0 2.5285 9.6793 1.1012 H 0 0 0 0 0 0 1.0103 7.7792 1.2745 H 0 0 0 0 0 0 3.6663 5.4057 -1.1712 H 0 0 0 0 0 0 5.1968 7.3144 -1.3645 H 0 0 0 0 0 0 0.3969 5.4688 0.8217 H 0 0 0 0 0 0 0.0258 0.0525 -0.1432 H 0 0 0 0 0 0 -2.4777 0.3133 -1.3245 H 0 0 0 0 0 0 -3.0559 1.9650 -1.4976 H 0 0 0 0 0 0 -1.6033 1.4588 -2.3384 H 0 0 0 0 0 0 -3.6703 2.9912 0.5387 H 0 0 0 0 0 0 -4.9434 2.7960 2.6045 H 0 0 0 0 0 0 -2.0007 0.0533 4.1733 H 0 0 0 0 0 0 -0.7143 0.2378 2.0992 H 0 0 0 0 0 0 -5.7092 1.5790 6.0437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 48 1 0 0 0 M END > ZINC02630395 > 16_S_17_14_21_20 > 23.3789 > 5.10445e-05 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC02630395-2429 $$$$ ZINC02630397 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.0092 -4.5364 4.5629 C 0 0 0 0 0 0 -10.1417 -3.4799 3.8926 C 0 0 0 0 0 0 -10.6510 -2.7170 3.0769 O 0 0 0 0 0 0 -8.8456 -3.4761 4.2496 N 0 0 0 0 0 0 -7.7893 -2.6282 3.8152 C 0 0 0 0 0 0 -7.9881 -1.3948 3.1491 C 0 0 0 0 0 0 -6.8861 -0.6056 2.7660 C 0 0 0 0 0 0 -5.5691 -1.0262 3.0446 C 0 0 0 0 0 0 -5.3709 -2.2524 3.7182 C 0 0 0 0 0 0 -6.4716 -3.0428 4.1020 C 0 0 0 0 0 0 -4.4409 -0.1773 2.6330 C 0 0 0 0 0 0 -3.2126 -0.5237 2.8282 N 0 0 0 0 0 0 -2.1649 0.2832 2.4351 N 0 0 0 0 0 0 -2.0200 0.9203 1.2558 C 0 0 0 0 0 0 -2.8037 0.9232 0.3023 O 0 0 0 0 0 0 -0.6699 1.6417 1.2478 C 0 0 1 0 0 0 -0.1499 1.1143 2.4943 N 0 0 0 0 0 0 -1.0450 0.3919 3.1709 C 0 0 0 0 0 0 -0.8382 -0.0917 4.2816 O 0 0 0 0 0 0 0.2165 1.1903 0.0701 C 0 0 0 0 0 0 -0.8737 3.1673 1.2690 C 0 0 0 0 0 0 -1.4502 3.8181 0.1542 C 0 0 0 0 0 0 -1.6404 5.2133 0.1453 C 0 0 0 0 0 0 -1.2527 5.9995 1.2572 C 0 0 0 0 0 0 -0.6752 5.3524 2.3666 C 0 0 0 0 0 0 -0.4846 3.9573 2.3777 C 0 0 0 0 0 0 -1.3968 7.3682 1.3439 O 0 0 0 0 0 0 -1.9431 8.0838 0.3240 C 0 0 0 0 0 0 -1.2126 7.9721 -0.8135 F 0 0 0 0 0 0 -3.2214 7.7049 0.0746 F 0 0 0 0 0 0 -10.9910 -4.4181 5.6462 H 0 0 0 0 0 0 -12.0435 -4.4439 4.2297 H 0 0 0 0 0 0 -10.6600 -5.5370 4.3088 H 0 0 0 0 0 0 -8.5781 -4.2060 4.8893 H 0 0 0 0 0 0 -8.9776 -1.0260 2.9243 H 0 0 0 0 0 0 -7.0645 0.3295 2.2546 H 0 0 0 0 0 0 -4.3716 -2.5949 3.9474 H 0 0 0 0 0 0 -6.2878 -3.9752 4.6153 H 0 0 0 0 0 0 -4.6747 0.7743 2.1527 H 0 0 0 0 0 0 0.7673 1.3238 2.8509 H 0 0 0 0 0 0 0.3489 0.1075 0.0587 H 0 0 0 0 0 0 1.2052 1.6461 0.1241 H 0 0 0 0 0 0 -0.2205 1.4674 -0.8898 H 0 0 0 0 0 0 -1.7639 3.2455 -0.7075 H 0 0 0 0 0 0 -2.0897 5.6579 -0.7299 H 0 0 0 0 0 0 -0.3743 5.9386 3.2225 H 0 0 0 0 0 0 -0.0373 3.5146 3.2549 H 0 0 0 0 0 0 -1.9585 9.1357 0.6055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 48 1 0 0 0 M END > ZINC02630397 > 16_R_17_14_21_20 > 23.3789 > 0.000123764 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC02630397-2430 $$$$ ZINC02630451 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.0765 5.2812 0.4182 C 0 0 0 0 0 0 5.1217 3.9085 0.0593 O 0 0 0 0 0 0 3.9562 3.1730 0.1170 C 0 0 0 0 0 0 2.7013 3.7151 0.4901 C 0 0 0 0 0 0 1.5512 2.9036 0.5250 C 0 0 0 0 0 0 1.6277 1.5344 0.1983 C 0 0 0 0 0 0 2.8774 0.9925 -0.1850 C 0 0 0 0 0 0 4.0283 1.8035 -0.2220 C 0 0 0 0 0 0 5.5343 1.1022 -0.6958 Cl 0 0 0 0 0 0 0.4209 0.7828 0.2395 N 0 0 0 0 0 0 0.2518 -0.5490 0.2970 C 0 0 0 0 0 0 1.1586 -1.3665 0.4346 O 0 0 0 0 0 0 -1.1831 -0.9950 0.2977 C 0 0 0 0 0 0 -2.1562 -0.3376 -0.4905 C 0 0 0 0 0 0 -3.4942 -0.7794 -0.4865 C 0 0 0 0 0 0 -3.8814 -1.8840 0.3007 C 0 0 0 0 0 0 -2.9049 -2.5590 1.0646 C 0 0 0 0 0 0 -1.5674 -2.1186 1.0602 C 0 0 0 0 0 0 -5.1680 -2.2743 0.2844 N 0 0 0 0 0 0 -6.0708 -3.1395 1.4693 S 0 0 0 0 0 0 -7.4758 -2.9290 1.0926 O 0 0 0 0 0 0 -5.4803 -4.4829 1.5489 O 0 0 0 0 0 0 -5.8081 -2.3063 3.0228 C 0 0 0 0 0 0 -6.4537 -1.1783 3.4561 C 0 0 0 0 0 0 -6.0182 -0.7506 4.7469 C 0 0 0 0 0 0 -5.0474 -1.5626 5.2765 C 0 0 0 0 0 0 -4.6514 -2.8771 4.1972 S 0 0 0 0 0 0 4.4192 5.8455 -0.2446 H 0 0 0 0 0 0 4.7518 5.4134 1.4511 H 0 0 0 0 0 0 6.0759 5.7075 0.3307 H 0 0 0 0 0 0 2.5939 4.7555 0.7544 H 0 0 0 0 0 0 0.6095 3.3471 0.8146 H 0 0 0 0 0 0 2.9821 -0.0453 -0.4636 H 0 0 0 0 0 0 -0.4357 1.3099 0.2743 H 0 0 0 0 0 0 -1.8845 0.4989 -1.1179 H 0 0 0 0 0 0 -4.2195 -0.2603 -1.0964 H 0 0 0 0 0 0 -3.1606 -3.4299 1.6504 H 0 0 0 0 0 0 -0.8293 -2.6514 1.6441 H 0 0 0 0 0 0 -5.7587 -1.8688 -0.4210 H 0 0 0 0 0 0 -7.2162 -0.6631 2.8904 H 0 0 0 0 0 0 -6.4294 0.1222 5.2344 H 0 0 0 0 0 0 -4.5452 -1.4792 6.2304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC02630451 > 5.38251 > 0.000110475 > 1 > ZINC02630451-2431 $$$$ ZINC02631237 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.6305 4.2220 -1.7615 C 0 0 0 0 0 0 -0.5689 3.6489 -0.9940 C 0 0 0 0 0 0 -1.9008 4.2519 -1.4590 C 0 0 0 0 0 0 -0.6155 2.1928 -1.1494 N 0 0 2 0 0 0 0.0247 1.1924 0.0913 S 0 0 0 0 0 0 -0.0463 -0.1878 -0.4051 O 0 0 0 0 0 0 1.3050 1.7832 0.5070 O 0 0 0 0 0 0 -1.1588 1.3940 1.4210 C 0 0 0 0 0 0 -0.7081 1.6642 2.7262 C 0 0 0 0 0 0 -1.6442 1.8489 3.7633 C 0 0 0 0 0 0 -3.0302 1.7795 3.4982 C 0 0 0 0 0 0 -3.4712 1.5012 2.1800 C 0 0 0 0 0 0 -2.5355 1.3137 1.1433 C 0 0 0 0 0 0 -3.9118 1.9646 4.5961 N 0 0 0 0 0 0 -5.2185 2.2787 4.6088 C 0 0 0 0 0 0 -5.9007 2.4773 3.6060 O 0 0 0 0 0 0 -5.8621 2.4062 5.9918 C 0 0 0 0 0 0 -4.8713 2.2243 7.0046 O 0 0 0 0 0 0 -5.2670 2.3018 8.3213 C 0 0 0 0 0 0 -6.5968 2.5570 8.7419 C 0 0 0 0 0 0 -6.9093 2.6189 10.1145 C 0 0 0 0 0 0 -5.9031 2.4276 11.0789 C 0 0 0 0 0 0 -4.5814 2.1739 10.6701 C 0 0 0 0 0 0 -4.2685 2.1120 9.2983 C 0 0 0 0 0 0 -6.2891 2.5042 12.7575 Cl 0 0 0 0 0 0 0.6970 5.3026 -1.6305 H 0 0 0 0 0 0 1.5690 3.7955 -1.4037 H 0 0 0 0 0 0 0.5590 4.0235 -2.8314 H 0 0 0 0 0 0 -0.4436 3.8835 0.0651 H 0 0 0 0 0 0 -2.7366 3.8491 -0.8855 H 0 0 0 0 0 0 -1.9081 5.3345 -1.3279 H 0 0 0 0 0 0 -2.0900 4.0446 -2.5128 H 0 0 0 0 0 0 -0.2515 1.8755 -2.0459 H 0 0 0 0 0 0 0.3526 1.7277 2.9218 H 0 0 0 0 0 0 -1.2851 2.0536 4.7615 H 0 0 0 0 0 0 -4.5210 1.4199 1.9402 H 0 0 0 0 0 0 -2.8630 1.1068 0.1349 H 0 0 0 0 0 0 -3.5129 1.9046 5.5224 H 0 0 0 0 0 0 -6.3183 3.3941 6.0716 H 0 0 0 0 0 0 -6.6464 1.6528 6.0784 H 0 0 0 0 0 0 -7.3983 2.7095 8.0354 H 0 0 0 0 0 0 -7.9237 2.8135 10.4304 H 0 0 0 0 0 0 -3.8085 2.0268 11.4101 H 0 0 0 0 0 0 -3.2508 1.9165 8.9940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02631237 > -7.66796 > 7.91007e-05 > 1 > 4_R_5_2_33 > 4_R_5_2_33 > ZINC02631237-2432 $$$$ ZINC02631908 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.4655 -5.8519 0.3665 C 0 0 0 0 0 0 -1.4170 -4.6058 -0.5191 C 0 0 0 0 0 0 -2.0666 -3.5452 0.1667 O 0 0 0 0 0 0 -2.1218 -2.3099 -0.4391 C 0 0 0 0 0 0 -2.7421 -1.2736 0.2897 C 0 0 0 0 0 0 -2.8322 0.0279 -0.2422 C 0 0 0 0 0 0 -2.2961 0.2966 -1.5144 C 0 0 0 0 0 0 -1.6824 -0.7271 -2.2610 C 0 0 0 0 0 0 -1.5960 -2.0282 -1.7264 C 0 0 0 0 0 0 -2.3402 1.9716 -2.1534 S 0 0 0 0 0 0 -3.6787 2.5386 -1.9441 O 0 0 0 0 0 0 -1.6989 1.9965 -3.4769 O 0 0 0 0 0 0 -1.2758 2.8013 -1.0958 N 0 0 1 0 0 0 0.0386 2.3646 -1.1806 N 0 0 0 0 0 0 0.5900 1.6352 -0.1377 C 0 0 0 0 0 0 0.0826 1.6087 1.1143 C 0 0 0 0 0 0 0.6141 0.8155 2.2929 C 0 0 0 0 0 0 1.7387 0.8229 -0.5626 C 0 0 0 0 0 0 2.8926 1.4359 -1.0914 C 0 0 0 0 0 0 3.9821 0.6556 -1.5260 C 0 0 0 0 0 0 3.9327 -0.7588 -1.4442 C 0 0 0 0 0 0 2.7725 -1.3638 -0.9205 C 0 0 0 0 0 0 1.6843 -0.5838 -0.4860 C 0 0 0 0 0 0 4.9441 -1.6063 -1.8447 O 0 0 0 0 0 0 6.1024 -1.1213 -2.3680 C 0 0 0 0 0 0 5.8816 -0.4233 -3.5100 F 0 0 0 0 0 0 6.7613 -0.3335 -1.4820 F 0 0 0 0 0 0 -0.9623 -5.6744 1.3172 H 0 0 0 0 0 0 -2.4955 -6.1373 0.5813 H 0 0 0 0 0 0 -0.9773 -6.6966 -0.1195 H 0 0 0 0 0 0 -1.9176 -4.8097 -1.4669 H 0 0 0 0 0 0 -0.3781 -4.3454 -0.7282 H 0 0 0 0 0 0 -3.1450 -1.4803 1.2706 H 0 0 0 0 0 0 -3.2932 0.8259 0.3210 H 0 0 0 0 0 0 -1.2686 -0.5073 -3.2342 H 0 0 0 0 0 0 -1.1144 -2.7890 -2.3212 H 0 0 0 0 0 0 -1.3634 3.8038 -1.2592 H 0 0 0 0 0 0 0.4311 2.1828 -2.0998 H 0 0 0 0 0 0 -0.7931 2.1992 1.3417 H 0 0 0 0 0 0 -0.0919 0.0301 2.5627 H 0 0 0 0 0 0 1.5804 0.3555 2.0892 H 0 0 0 0 0 0 0.7378 1.4734 3.1530 H 0 0 0 0 0 0 2.9479 2.5130 -1.1567 H 0 0 0 0 0 0 4.8476 1.1674 -1.9186 H 0 0 0 0 0 0 2.7181 -2.4401 -0.8518 H 0 0 0 0 0 0 0.8017 -1.0666 -0.0911 H 0 0 0 0 0 0 6.7525 -1.9600 -2.6128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 M END > ZINC02631908 > 1.78753 > 0.000113822 > 1 > 13_R_10_14_37 > 13_R_10_14_37 > ZINC02631908-2433 $$$$ ZINC02632474 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4368 3.2551 -0.2055 C 0 0 0 0 0 0 -0.5858 1.9814 -0.3641 C 0 0 1 0 0 0 -0.9531 1.4236 -1.2260 H 0 0 0 0 0 0 0.8646 2.3405 -0.7286 C 0 0 0 0 0 0 1.0779 3.0600 -1.7016 O 0 0 0 0 0 0 1.8295 1.8152 0.0457 N 0 0 0 0 0 0 3.2392 1.9602 -0.0426 C 0 0 0 0 0 0 4.0316 0.9562 0.5503 C 0 0 0 0 0 0 5.4351 1.0453 0.5175 C 0 0 0 0 0 0 6.0596 2.1456 -0.0993 C 0 0 0 0 0 0 5.2818 3.1716 -0.6867 C 0 0 0 0 0 0 3.8720 3.0721 -0.6480 C 0 0 0 0 0 0 5.9074 4.3624 -1.3299 C 0 0 0 0 0 0 5.2696 5.3247 -1.7522 O 0 0 0 0 0 0 7.4258 4.3779 -1.4689 C 0 0 0 0 0 0 -0.7295 0.9073 1.1161 S 0 0 0 0 0 0 -2.3686 0.2883 0.9114 C 0 0 0 0 0 0 -3.0165 0.1985 -0.2566 N 0 0 0 0 0 0 -4.2908 -0.3315 -0.1122 N 0 0 0 0 0 0 -4.5609 -0.6354 1.1591 C 0 0 0 0 0 0 -3.2730 -0.2983 2.3013 S 0 0 0 0 0 0 -5.7607 -1.1805 1.5790 N 0 0 0 0 0 0 -6.9617 -1.5372 0.8553 C 0 0 0 0 0 0 -8.0060 -2.1323 1.7733 C 0 0 0 0 0 0 -7.8794 -3.4666 2.2113 C 0 0 0 0 0 0 -8.8409 -4.0196 3.0796 C 0 0 0 0 0 0 -9.9287 -3.2378 3.5152 C 0 0 0 0 0 0 -10.0537 -1.9028 3.0837 C 0 0 0 0 0 0 -9.0922 -1.3496 2.2152 C 0 0 0 0 0 0 -1.1173 3.8389 0.6581 H 0 0 0 0 0 0 -1.3575 3.8971 -1.0842 H 0 0 0 0 0 0 -2.4928 3.0186 -0.0796 H 0 0 0 0 0 0 1.4809 1.1911 0.7586 H 0 0 0 0 0 0 3.5701 0.1042 1.0280 H 0 0 0 0 0 0 6.0342 0.2674 0.9684 H 0 0 0 0 0 0 7.1388 2.1873 -0.1044 H 0 0 0 0 0 0 3.2840 3.8671 -1.0856 H 0 0 0 0 0 0 7.7669 3.4949 -2.0084 H 0 0 0 0 0 0 7.7407 5.2616 -2.0235 H 0 0 0 0 0 0 7.8964 4.4028 -0.4868 H 0 0 0 0 0 0 -5.8364 -1.3513 2.5706 H 0 0 0 0 0 0 -7.3604 -0.6526 0.3561 H 0 0 0 0 0 0 -6.7135 -2.2549 0.0717 H 0 0 0 0 0 0 -7.0443 -4.0670 1.8795 H 0 0 0 0 0 0 -8.7445 -5.0434 3.4110 H 0 0 0 0 0 0 -10.6669 -3.6620 4.1804 H 0 0 0 0 0 0 -10.8871 -1.3025 3.4192 H 0 0 0 0 0 0 -9.1900 -0.3237 1.8903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02632474 > 2_S_16_4_1_3 > -12.4493 > 6.29493e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02632474-2434 $$$$ ZINC02632478 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9798 10.4949 0.5866 C 0 0 0 0 0 0 0.2746 9.7586 0.1016 C 0 0 0 0 0 0 1.5772 10.4281 0.5947 C 0 0 0 0 0 0 2.9060 9.7371 0.1795 C 0 0 1 0 0 0 3.0326 8.3171 0.7438 C 0 0 0 0 0 0 3.0666 8.0356 1.9433 O 0 0 0 0 0 0 3.0947 7.4557 -0.2723 N 0 0 0 0 0 0 3.0785 8.0890 -1.4490 C 0 0 0 0 0 0 3.2009 7.5732 -2.5561 O 0 0 0 0 0 0 2.8966 9.3919 -1.2325 N 0 0 0 0 0 0 3.3069 6.0166 -0.1191 C 0 0 0 0 0 0 1.9716 5.2656 -0.1216 C 0 0 0 0 0 0 0.9098 5.8867 -0.1755 O 0 0 0 0 0 0 2.0600 3.9284 -0.0498 N 0 0 0 0 0 0 1.0129 2.9611 -0.0093 C 0 0 0 0 0 0 -0.2494 3.1981 -0.6092 C 0 0 0 0 0 0 -1.2584 2.2186 -0.5718 C 0 0 0 0 0 0 -1.0181 0.9851 0.0569 C 0 0 0 0 0 0 0.2364 0.7316 0.6414 C 0 0 0 0 0 0 1.2614 1.7052 0.6098 C 0 0 0 0 0 0 2.6149 1.3935 1.2508 C 0 0 0 0 0 0 2.6914 0.1329 1.6794 F 0 0 0 0 0 0 3.5946 1.5903 0.3664 F 0 0 0 0 0 0 2.8184 2.2033 2.2891 F 0 0 0 0 0 0 4.1320 10.5798 0.5808 C 0 0 0 0 0 0 4.3336 10.9306 1.9375 C 0 0 0 0 0 0 5.4399 11.7092 2.3272 C 0 0 0 0 0 0 6.3620 12.1545 1.3634 C 0 0 0 0 0 0 6.1751 11.8191 0.0104 C 0 0 0 0 0 0 5.0688 11.0395 -0.3796 C 0 0 0 0 0 0 -1.0296 10.5155 1.6758 H 0 0 0 0 0 0 -0.9992 11.5249 0.2294 H 0 0 0 0 0 0 -1.8826 10.0015 0.2250 H 0 0 0 0 0 0 0.2573 9.7186 -0.9880 H 0 0 0 0 0 0 0.2278 8.7238 0.4455 H 0 0 0 0 0 0 1.5374 10.5017 1.6824 H 0 0 0 0 0 0 1.5944 11.4564 0.2321 H 0 0 0 0 0 0 2.8331 10.0718 -1.9707 H 0 0 0 0 0 0 3.8346 5.8045 0.8124 H 0 0 0 0 0 0 3.9352 5.6386 -0.9273 H 0 0 0 0 0 0 2.9927 3.5630 0.0804 H 0 0 0 0 0 0 -0.4640 4.1295 -1.1128 H 0 0 0 0 0 0 -2.2175 2.4172 -1.0289 H 0 0 0 0 0 0 -1.7935 0.2327 0.0876 H 0 0 0 0 0 0 0.4096 -0.2218 1.1182 H 0 0 0 0 0 0 3.6418 10.5921 2.6963 H 0 0 0 0 0 0 5.5811 11.9622 3.3682 H 0 0 0 0 0 0 7.2117 12.7516 1.6621 H 0 0 0 0 0 0 6.8828 12.1610 -0.7312 H 0 0 0 0 0 0 4.9614 10.8049 -1.4278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02632478 > 4_R_10_5_25_3 > -12.3835 > 4.7774e-05 > 1 > 4_R_10_5_25_3 > 4_R_10_5_25_3 > ZINC02632478-2435 $$$$ ZINC02632479 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.6929 7.5216 -2.1108 C 0 0 0 0 0 0 -1.4233 7.2112 -1.3093 C 0 0 0 0 0 0 -1.3148 5.7158 -0.9349 C 0 0 0 0 0 0 -0.0740 5.3050 -0.0939 C 0 0 2 0 0 0 -0.0393 5.9901 1.2774 C 0 0 0 0 0 0 -0.8906 5.8496 2.1575 O 0 0 0 0 0 0 1.0518 6.7536 1.3479 N 0 0 0 0 0 0 1.7918 6.6485 0.2401 C 0 0 0 0 0 0 2.8864 7.1679 0.0426 O 0 0 0 0 0 0 1.1422 5.8852 -0.6390 N 0 0 0 0 0 0 1.4641 7.4912 2.5418 C 0 0 0 0 0 0 0.9728 8.9411 2.4832 C 0 0 0 0 0 0 0.2672 9.3205 1.5482 O 0 0 0 0 0 0 1.3537 9.7227 3.5056 N 0 0 0 0 0 0 1.0452 11.0932 3.7503 C 0 0 0 0 0 0 0.7782 12.0009 2.6947 C 0 0 0 0 0 0 0.4961 13.3527 2.9631 C 0 0 0 0 0 0 0.4859 13.8193 4.2885 C 0 0 0 0 0 0 0.7659 12.9317 5.3437 C 0 0 0 0 0 0 1.0537 11.5707 5.0898 C 0 0 0 0 0 0 1.3587 10.6353 6.2610 C 0 0 0 0 0 0 1.4277 11.2873 7.4223 F 0 0 0 0 0 0 0.4068 9.7078 6.3560 F 0 0 0 0 0 0 2.5259 10.0200 6.0615 F 0 0 0 0 0 0 0.0157 3.7759 0.0735 C 0 0 0 0 0 0 1.1436 3.0410 -0.3725 C 0 0 0 0 0 0 1.1971 1.6419 -0.2194 C 0 0 0 0 0 0 0.1252 0.9545 0.3779 C 0 0 0 0 0 0 -1.0018 1.6688 0.8222 C 0 0 0 0 0 0 -1.0557 3.0671 0.6685 C 0 0 0 0 0 0 -3.5898 7.2739 -1.5419 H 0 0 0 0 0 0 -2.7438 8.5819 -2.3605 H 0 0 0 0 0 0 -2.7208 6.9593 -3.0446 H 0 0 0 0 0 0 -1.4187 7.8276 -0.4086 H 0 0 0 0 0 0 -0.5562 7.5199 -1.8941 H 0 0 0 0 0 0 -1.3184 5.1296 -1.8546 H 0 0 0 0 0 0 -2.2206 5.4270 -0.3999 H 0 0 0 0 0 0 1.4954 5.6754 -1.5569 H 0 0 0 0 0 0 1.0687 7.0157 3.4411 H 0 0 0 0 0 0 2.5513 7.4820 2.6356 H 0 0 0 0 0 0 1.8551 9.2524 4.2459 H 0 0 0 0 0 0 0.7910 11.6797 1.6634 H 0 0 0 0 0 0 0.2887 14.0308 2.1473 H 0 0 0 0 0 0 0.2675 14.8575 4.4956 H 0 0 0 0 0 0 0.7586 13.3037 6.3575 H 0 0 0 0 0 0 1.9866 3.5302 -0.8366 H 0 0 0 0 0 0 2.0634 1.0941 -0.5614 H 0 0 0 0 0 0 0.1674 -0.1187 0.4962 H 0 0 0 0 0 0 -1.8264 1.1451 1.2841 H 0 0 0 0 0 0 -1.9281 3.5970 1.0248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02632479 > 4_S_10_5_25_3 > -12.3834 > 0.000118133 > 1 > 4_S_10_5_25_3 > 4_S_10_5_25_3 > ZINC02632479-2436 $$$$ ZINC02632496 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.5147 -0.2545 0.5677 C 0 0 0 0 0 0 -2.8569 0.7586 1.3170 O 0 0 0 0 0 0 -2.8143 2.0342 0.7926 C 0 0 0 0 0 0 -3.2400 2.3656 -0.5175 C 0 0 0 0 0 0 -3.2006 3.7020 -0.9606 C 0 0 0 0 0 0 -2.7345 4.7177 -0.1056 C 0 0 0 0 0 0 -2.2997 4.3971 1.1934 C 0 0 0 0 0 0 -2.3357 3.0597 1.6383 C 0 0 0 0 0 0 -1.9448 2.7322 2.8797 N 0 0 0 0 0 0 -2.5960 3.3489 4.3466 S 0 0 0 0 0 0 -2.3074 2.3178 5.3519 O 0 0 0 0 0 0 -2.0873 4.7228 4.4689 O 0 0 0 0 0 0 -4.3527 3.3756 4.0065 C 0 0 0 0 0 0 -5.0808 4.5765 4.1054 C 0 0 0 0 0 0 -6.4442 4.5929 3.7463 C 0 0 0 0 0 0 -7.0586 3.4213 3.2556 C 0 0 0 0 0 0 -6.3145 2.2245 3.1308 C 0 0 0 0 0 0 -4.9711 2.1965 3.5547 C 0 0 0 0 0 0 -6.9152 0.9793 2.5465 C 0 0 0 0 0 0 -6.9910 -0.0197 3.2591 O 0 0 0 0 0 0 -7.2730 1.0225 1.2362 N 0 0 0 0 0 0 -7.0145 2.1697 0.3448 C 0 0 0 0 0 0 -7.3074 1.6824 -1.0910 C 0 0 0 0 0 0 -7.8386 0.2973 -0.8722 C 0 0 0 0 0 0 -7.8047 -0.0504 0.4750 C 0 0 0 0 0 0 -8.2668 -1.3168 0.8966 C 0 0 0 0 0 0 -8.7536 -2.2164 -0.0771 C 0 0 0 0 0 0 -8.7796 -1.8542 -1.4438 C 0 0 0 0 0 0 -8.3198 -0.5850 -1.8547 C 0 0 0 0 0 0 -2.7030 6.3528 -0.6513 Cl 0 0 0 0 0 0 -3.5449 -1.1732 1.1537 H 0 0 0 0 0 0 -2.9828 -0.4726 -0.3592 H 0 0 0 0 0 0 -4.5451 0.0198 0.3369 H 0 0 0 0 0 0 -3.6032 1.6135 -1.2008 H 0 0 0 0 0 0 -3.5275 3.9521 -1.9595 H 0 0 0 0 0 0 -1.9371 5.1800 1.8448 H 0 0 0 0 0 0 -1.7875 1.7391 2.9689 H 0 0 0 0 0 0 -4.5876 5.4744 4.4500 H 0 0 0 0 0 0 -7.0123 5.5087 3.8313 H 0 0 0 0 0 0 -8.1006 3.4454 2.9672 H 0 0 0 0 0 0 -4.3910 1.2873 3.4800 H 0 0 0 0 0 0 -7.6852 2.9907 0.5987 H 0 0 0 0 0 0 -5.9885 2.5290 0.4329 H 0 0 0 0 0 0 -8.0454 2.3077 -1.5950 H 0 0 0 0 0 0 -6.4023 1.6442 -1.6981 H 0 0 0 0 0 0 -8.2610 -1.6126 1.9355 H 0 0 0 0 0 0 -9.1112 -3.1895 0.2271 H 0 0 0 0 0 0 -9.1564 -2.5529 -2.1769 H 0 0 0 0 0 0 -8.3401 -0.3018 -2.8971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02632496 > 25.2898 > 0.000102411 > 1 > ZINC02632496-2437 $$$$ ZINC02632590 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1641 -4.7927 0.0901 C 0 0 0 0 0 0 0.4895 -4.2349 -1.1617 C 0 0 0 0 0 0 0.9380 -2.9019 -1.2444 C 0 0 0 0 0 0 1.0653 -2.1255 -0.0745 C 0 0 0 0 0 0 0.7336 -2.6841 1.1770 C 0 0 0 0 0 0 0.2853 -4.0170 1.2595 C 0 0 0 0 0 0 1.5301 -0.6886 -0.1596 C 0 0 0 0 0 0 0.4295 0.2365 0.0028 N 0 0 0 0 0 0 0.3834 1.6187 0.0216 C 0 0 0 0 0 0 1.4603 2.3968 -0.1106 N 0 0 0 0 0 0 1.1331 3.7443 -0.0547 N 0 0 0 0 0 0 -0.1807 3.9410 0.1164 C 0 0 0 0 0 0 -1.1372 2.4689 0.2279 S 0 0 0 0 0 0 -0.9584 5.5185 0.2357 S 0 0 0 0 0 0 0.4818 6.5864 -0.0624 C 0 0 0 0 0 0 0.0471 8.0405 -0.0136 C 0 0 0 0 0 0 -0.1607 8.6592 1.2382 C 0 0 0 0 0 0 -0.5753 10.0087 1.3256 C 0 0 0 0 0 0 -0.7758 10.7374 0.1311 C 0 0 0 0 0 0 -0.5661 10.1244 -1.1191 C 0 0 0 0 0 0 -0.1679 8.7737 -1.2015 C 0 0 0 0 0 0 0.0301 8.1770 -2.4261 O 0 0 0 0 0 0 -0.4766 8.8635 -3.5319 C 0 0 0 0 0 0 -0.1618 10.2198 -3.5043 O 0 0 0 0 0 0 -0.7770 10.8839 -2.4106 C 0 0 0 0 0 0 -0.7950 10.6456 2.6403 N 0 3 0 0 0 0 -0.5881 9.9793 3.6494 O 0 0 0 0 0 0 -1.1747 11.8122 2.6611 O 0 5 0 0 0 0 -0.1789 -5.8154 0.1532 H 0 0 0 0 0 0 0.3948 -4.8294 -2.0589 H 0 0 0 0 0 0 1.1823 -2.4772 -2.2075 H 0 0 0 0 0 0 0.8245 -2.0895 2.0749 H 0 0 0 0 0 0 0.0351 -4.4445 2.2198 H 0 0 0 0 0 0 2.0174 -0.5068 -1.1188 H 0 0 0 0 0 0 2.2776 -0.5019 0.6131 H 0 0 0 0 0 0 -0.4610 -0.2276 0.1026 H 0 0 0 0 0 0 1.2408 6.4065 0.7000 H 0 0 0 0 0 0 0.9327 6.3449 -1.0257 H 0 0 0 0 0 0 -0.0067 8.0874 2.1424 H 0 0 0 0 0 0 -1.0886 11.7707 0.1733 H 0 0 0 0 0 0 -0.0305 8.4301 -4.4275 H 0 0 0 0 0 0 -1.5575 8.7195 -3.5923 H 0 0 0 0 0 0 -1.8475 10.9864 -2.5942 H 0 0 0 0 0 0 -0.3631 11.8891 -2.3260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02632590 > -4.18463 > 7.07393e-05 > 1 > ZINC02632590-2438 $$$$ ZINC02633375 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.2349 2.8311 -7.1866 C 0 0 0 0 0 0 4.1984 1.7781 -6.7457 C 0 0 1 0 0 0 4.6981 0.3685 -7.0458 C 0 0 0 0 0 0 4.8397 -0.0892 -8.1794 O 0 0 0 0 0 0 4.9115 -0.2662 -5.8931 N 0 0 0 0 0 0 4.5360 0.4810 -4.8495 C 0 0 0 0 0 0 4.5230 0.1369 -3.6716 O 0 0 0 0 0 0 4.1417 1.6751 -5.2980 N 0 0 0 0 0 0 5.3194 -1.6675 -5.7916 C 0 0 0 0 0 0 6.8406 -1.7839 -5.6566 C 0 0 0 0 0 0 7.5543 -0.7836 -5.7317 O 0 0 0 0 0 0 7.3216 -3.0228 -5.4938 N 0 0 0 0 0 0 8.6892 -3.3691 -5.3801 C 0 0 0 0 0 0 9.1698 -4.4159 -6.1919 C 0 0 0 0 0 0 10.5199 -4.8083 -6.1205 C 0 0 0 0 0 0 11.3939 -4.1652 -5.2222 C 0 0 0 0 0 0 10.9093 -3.1415 -4.3841 C 0 0 0 0 0 0 9.5587 -2.7477 -4.4510 C 0 0 0 0 0 0 9.1041 -1.8077 -3.5884 F 0 0 0 0 0 0 8.3270 -5.0489 -7.0439 F 0 0 0 0 0 0 2.7977 2.0146 -7.3608 C 0 0 0 0 0 0 2.0845 3.2864 -6.8687 C 0 0 0 0 0 0 0.7141 3.4414 -7.4978 C 0 0 0 0 0 0 -0.4259 2.9187 -6.8518 C 0 0 0 0 0 0 -1.6980 3.0583 -7.4403 C 0 0 0 0 0 0 -1.8343 3.7190 -8.6765 C 0 0 0 0 0 0 -0.6976 4.2395 -9.3248 C 0 0 0 0 0 0 0.5748 4.1006 -8.7371 C 0 0 0 0 0 0 5.0136 3.8159 -6.7762 H 0 0 0 0 0 0 6.2425 2.5631 -6.8626 H 0 0 0 0 0 0 5.2611 2.9217 -8.2735 H 0 0 0 0 0 0 3.8274 2.4099 -4.6861 H 0 0 0 0 0 0 4.8457 -2.1400 -4.9295 H 0 0 0 0 0 0 4.9950 -2.2251 -6.6717 H 0 0 0 0 0 0 6.6829 -3.7881 -5.6371 H 0 0 0 0 0 0 10.8801 -5.6041 -6.7560 H 0 0 0 0 0 0 12.4306 -4.4647 -5.1661 H 0 0 0 0 0 0 11.5677 -2.6588 -3.6767 H 0 0 0 0 0 0 2.1567 1.1547 -7.1563 H 0 0 0 0 0 0 2.8887 2.0547 -8.4479 H 0 0 0 0 0 0 2.6779 4.1712 -7.1008 H 0 0 0 0 0 0 1.9721 3.2687 -5.7843 H 0 0 0 0 0 0 -0.3302 2.4076 -5.9047 H 0 0 0 0 0 0 -2.5696 2.6573 -6.9436 H 0 0 0 0 0 0 -2.8101 3.8254 -9.1279 H 0 0 0 0 0 0 -0.8014 4.7446 -10.2742 H 0 0 0 0 0 0 1.4424 4.4997 -9.2426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02633375 > 2_R_8_3_21_1 > -39.897 > 8.14113e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC02633375-2439 $$$$ ZINC02633376 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1952 0.8943 6.4026 C 0 0 0 0 0 0 0.9957 1.8564 6.5174 C 0 0 2 0 0 0 0.8545 2.6980 5.2530 C 0 0 0 0 0 0 0.5245 2.2489 4.1560 O 0 0 0 0 0 0 1.1088 3.9714 5.5538 N 0 0 0 0 0 0 1.3098 4.1305 6.8664 C 0 0 0 0 0 0 1.4745 5.1939 7.4567 O 0 0 0 0 0 0 1.2760 2.9316 7.4529 N 0 0 0 0 0 0 0.9905 5.0777 4.6038 C 0 0 0 0 0 0 2.3458 5.3956 3.9654 C 0 0 0 0 0 0 3.3623 4.8016 4.3252 O 0 0 0 0 0 0 2.3456 6.3641 3.0409 N 0 0 0 0 0 0 3.4823 6.8434 2.3470 C 0 0 0 0 0 0 3.6803 8.2377 2.2978 C 0 0 0 0 0 0 4.7906 8.7744 1.6187 C 0 0 0 0 0 0 5.7010 7.9177 0.9695 C 0 0 0 0 0 0 5.4878 6.5251 0.9870 C 0 0 0 0 0 0 4.3770 5.9844 1.6634 C 0 0 0 0 0 0 4.1597 4.6488 1.6085 F 0 0 0 0 0 0 2.7961 9.0655 2.9059 F 0 0 0 0 0 0 -0.3299 1.1317 6.8544 C 0 0 0 0 0 0 -0.3809 0.5018 8.2577 C 0 0 0 0 0 0 -1.7129 -0.1712 8.5236 C 0 0 0 0 0 0 -2.7589 0.5459 9.1413 C 0 0 0 0 0 0 -3.9980 -0.0789 9.3825 C 0 0 0 0 0 0 -4.1958 -1.4214 9.0058 C 0 0 0 0 0 0 -3.1542 -2.1389 8.3865 C 0 0 0 0 0 0 -1.9147 -1.5150 8.1451 C 0 0 0 0 0 0 2.4596 0.4574 7.3651 H 0 0 0 0 0 0 3.0832 1.4029 6.0218 H 0 0 0 0 0 0 1.9750 0.0764 5.7151 H 0 0 0 0 0 0 1.4171 2.8045 8.4414 H 0 0 0 0 0 0 0.2735 4.8319 3.8187 H 0 0 0 0 0 0 0.6126 5.9707 5.1043 H 0 0 0 0 0 0 1.5087 6.9170 2.9520 H 0 0 0 0 0 0 4.9388 9.8442 1.5975 H 0 0 0 0 0 0 6.5540 8.3277 0.4481 H 0 0 0 0 0 0 6.1689 5.8629 0.4727 H 0 0 0 0 0 0 -1.1649 1.8281 6.7548 H 0 0 0 0 0 0 -0.5107 0.3556 6.1084 H 0 0 0 0 0 0 0.4132 -0.2362 8.3741 H 0 0 0 0 0 0 -0.2112 1.2579 9.0246 H 0 0 0 0 0 0 -2.6169 1.5771 9.4309 H 0 0 0 0 0 0 -4.7976 0.4722 9.8560 H 0 0 0 0 0 0 -5.1466 -1.9002 9.1903 H 0 0 0 0 0 0 -3.3062 -3.1681 8.0952 H 0 0 0 0 0 0 -1.1217 -2.0713 7.6662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02633376 > 2_S_8_3_21_1 > -39.9013 > 6.87189e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC02633376-2440 $$$$ ZINC02633702 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1562 1.9659 3.7819 C 0 0 0 0 0 0 -0.9695 1.8740 2.9403 C 0 0 0 0 0 0 -0.8579 1.3240 1.6406 C 0 0 0 0 0 0 0.4083 0.8554 1.2107 C 0 0 0 0 0 0 1.5333 0.9503 2.0507 C 0 0 0 0 0 0 1.4091 1.5053 3.3362 C 0 0 0 0 0 0 2.7331 0.4949 1.6227 F 0 0 0 0 0 0 -2.1019 1.2110 0.7414 C 0 0 0 0 0 0 -1.7673 1.1543 -0.7681 C 0 0 0 0 0 0 -3.0169 1.6423 -1.5118 C 0 0 0 0 0 0 -3.7550 2.5586 -0.5289 C 0 0 0 0 0 0 -2.9665 2.4945 0.7883 C 0 0 0 0 0 0 -2.9047 -0.0483 1.1585 C 0 0 0 0 0 0 -4.0856 -0.0013 1.5047 O 0 0 0 0 0 0 -2.1697 -1.1697 1.1053 O 0 0 0 0 0 0 -2.7540 -2.4146 1.4728 C 0 0 0 0 0 0 -1.6591 -3.4757 1.6035 C 0 0 0 0 0 0 -1.9500 -4.6604 1.4530 O 0 0 0 0 0 0 -0.4234 -3.0205 1.8804 N 0 0 0 0 0 0 0.7882 -3.7360 2.0748 C 0 0 0 0 0 0 0.8441 -5.1157 2.3862 C 0 0 0 0 0 0 2.0856 -5.7516 2.5838 C 0 0 0 0 0 0 3.2909 -5.0223 2.4718 C 0 0 0 0 0 0 3.2317 -3.6419 2.1889 C 0 0 0 0 0 0 1.9916 -3.0052 1.9901 C 0 0 0 0 0 0 4.6204 -5.6820 2.6917 C 0 0 0 0 0 0 5.5779 -5.0811 3.1630 O 0 0 0 0 0 0 4.7240 -6.9379 2.2774 N 0 0 0 0 0 0 0.0586 2.3888 4.7715 H 0 0 0 0 0 0 -1.9242 2.2257 3.3058 H 0 0 0 0 0 0 0.5391 0.4132 0.2347 H 0 0 0 0 0 0 2.2757 1.5725 3.9775 H 0 0 0 0 0 0 -0.9560 1.8496 -0.9888 H 0 0 0 0 0 0 -1.4451 0.1692 -1.1093 H 0 0 0 0 0 0 -3.6533 0.7952 -1.7730 H 0 0 0 0 0 0 -2.7611 2.1543 -2.4404 H 0 0 0 0 0 0 -4.7747 2.1996 -0.3794 H 0 0 0 0 0 0 -3.8229 3.5826 -0.8986 H 0 0 0 0 0 0 -3.6200 2.5496 1.6603 H 0 0 0 0 0 0 -2.3120 3.3663 0.8354 H 0 0 0 0 0 0 -3.2743 -2.3421 2.4299 H 0 0 0 0 0 0 -3.4801 -2.7254 0.7198 H 0 0 0 0 0 0 -0.3553 -2.0136 1.8940 H 0 0 0 0 0 0 -0.0538 -5.7057 2.4932 H 0 0 0 0 0 0 2.0989 -6.8008 2.8389 H 0 0 0 0 0 0 4.1459 -3.0679 2.1230 H 0 0 0 0 0 0 1.9803 -1.9482 1.7694 H 0 0 0 0 0 0 3.9394 -7.3816 1.8314 H 0 0 0 0 0 0 5.6138 -7.3964 2.3821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02633702 > 1.1152 > 0.000137583 > 1 > ZINC02633702-2441 $$$$ ZINC02633765 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7160 -1.5920 3.6101 C 0 0 0 0 0 0 0.0178 -0.8176 2.5091 C 0 0 0 0 0 0 -0.6717 -0.9561 1.1329 C 0 0 0 0 0 0 -0.0190 -0.1803 -0.0450 C 0 0 1 0 0 0 -0.0262 1.3372 0.1738 C 0 0 0 0 0 0 -1.0398 2.0301 0.2841 O 0 0 0 0 0 0 1.2341 1.7694 0.2260 N 0 0 0 0 0 0 2.0996 0.7718 0.0215 C 0 0 0 0 0 0 3.3195 0.8715 -0.0718 O 0 0 0 0 0 0 1.4216 -0.3731 -0.0635 N 0 0 0 0 0 0 1.6132 3.1776 0.3391 C 0 0 0 0 0 0 1.8034 3.5746 1.8069 C 0 0 0 0 0 0 1.7425 2.7199 2.6909 O 0 0 0 0 0 0 2.0163 4.8828 2.0284 N 0 0 0 0 0 0 2.2359 5.5608 3.2605 C 0 0 0 0 0 0 2.7023 4.9209 4.4349 C 0 0 0 0 0 0 2.9162 5.6616 5.6137 C 0 0 0 0 0 0 2.6760 7.0504 5.6335 C 0 0 0 0 0 0 2.2242 7.6945 4.4649 C 0 0 0 0 0 0 2.0104 6.9542 3.2866 C 0 0 0 0 0 0 1.9962 9.0294 4.4691 F 0 0 0 0 0 0 2.9033 7.8530 6.8985 C 0 0 0 0 0 0 -0.6862 -0.5258 -1.3903 C 0 0 0 0 0 0 -2.0757 -0.3169 -1.5631 C 0 0 0 0 0 0 -2.7100 -0.6353 -2.7789 C 0 0 0 0 0 0 -1.9638 -1.1734 -3.8425 C 0 0 0 0 0 0 -0.5830 -1.3915 -3.6871 C 0 0 0 0 0 0 0.0518 -1.0723 -2.4710 C 0 0 0 0 0 0 -0.7598 -2.6580 3.3847 H 0 0 0 0 0 0 -0.2088 -1.4765 4.5686 H 0 0 0 0 0 0 -1.7380 -1.2317 3.7330 H 0 0 0 0 0 0 1.0465 -1.1755 2.4559 H 0 0 0 0 0 0 0.0754 0.2330 2.7993 H 0 0 0 0 0 0 -1.7118 -0.6431 1.2346 H 0 0 0 0 0 0 -0.7085 -2.0143 0.8715 H 0 0 0 0 0 0 1.8614 -1.2671 -0.1997 H 0 0 0 0 0 0 2.5405 3.3680 -0.2037 H 0 0 0 0 0 0 0.8496 3.8125 -0.1133 H 0 0 0 0 0 0 1.9599 5.4701 1.2123 H 0 0 0 0 0 0 2.9106 3.8611 4.4546 H 0 0 0 0 0 0 3.2682 5.1543 6.5001 H 0 0 0 0 0 0 1.6631 7.4750 2.4072 H 0 0 0 0 0 0 3.6646 8.6147 6.7282 H 0 0 0 0 0 0 1.9814 8.3532 7.1965 H 0 0 0 0 0 0 3.2305 7.2198 7.7232 H 0 0 0 0 0 0 -2.6673 0.1032 -0.7616 H 0 0 0 0 0 0 -3.7705 -0.4639 -2.8948 H 0 0 0 0 0 0 -2.4499 -1.4177 -4.7761 H 0 0 0 0 0 0 -0.0086 -1.8055 -4.5034 H 0 0 0 0 0 0 1.1127 -1.2560 -2.3923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02633765 > 4_R_10_5_23_3 > -24.2563 > 0.000114482 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC02633765-2442 $$$$ ZINC02633766 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2476 8.7470 -1.1332 C 0 0 0 0 0 0 1.5403 8.0532 -0.6879 C 0 0 0 0 0 0 2.7864 8.6091 -1.4136 C 0 0 0 0 0 0 4.1455 7.9474 -1.0522 C 0 0 2 0 0 0 4.1907 6.4589 -1.4166 C 0 0 0 0 0 0 4.0899 6.0078 -2.5595 O 0 0 0 0 0 0 4.3534 5.7482 -0.3002 N 0 0 0 0 0 0 4.4795 6.5417 0.7678 C 0 0 0 0 0 0 4.7249 6.1858 1.9166 O 0 0 0 0 0 0 4.2916 7.8056 0.3871 N 0 0 0 0 0 0 4.5234 4.2957 -0.2715 C 0 0 0 0 0 0 3.1724 3.5933 -0.0998 C 0 0 0 0 0 0 2.1573 4.2525 0.1242 O 0 0 0 0 0 0 3.1950 2.2561 -0.2274 N 0 0 0 0 0 0 2.1218 1.3281 -0.1177 C 0 0 0 0 0 0 2.3000 0.0599 -0.7114 C 0 0 0 0 0 0 1.2903 -0.9184 -0.6287 C 0 0 0 0 0 0 0.0916 -0.6418 0.0592 C 0 0 0 0 0 0 -0.0894 0.6168 0.6667 C 0 0 0 0 0 0 0.9196 1.5952 0.5829 C 0 0 0 0 0 0 -1.2343 0.8845 1.3390 F 0 0 0 0 0 0 -1.0009 -1.6876 0.1539 C 0 0 0 0 0 0 5.3285 8.6894 -1.7035 C 0 0 0 0 0 0 5.3776 8.8419 -3.1101 C 0 0 0 0 0 0 6.4422 9.5256 -3.7274 C 0 0 0 0 0 0 7.4750 10.0732 -2.9456 C 0 0 0 0 0 0 7.4403 9.9348 -1.5463 C 0 0 0 0 0 0 6.3756 9.2502 -0.9287 C 0 0 0 0 0 0 -0.6139 8.3352 -0.6062 H 0 0 0 0 0 0 0.2802 9.8176 -0.9290 H 0 0 0 0 0 0 0.0747 8.6131 -2.2016 H 0 0 0 0 0 0 1.4427 6.9816 -0.8703 H 0 0 0 0 0 0 1.6458 8.1698 0.3912 H 0 0 0 0 0 0 2.8565 9.6777 -1.2071 H 0 0 0 0 0 0 2.6242 8.5286 -2.4893 H 0 0 0 0 0 0 4.3196 8.5843 1.0228 H 0 0 0 0 0 0 5.1819 4.0040 0.5483 H 0 0 0 0 0 0 4.9984 3.9528 -1.1922 H 0 0 0 0 0 0 4.0846 1.8644 -0.4903 H 0 0 0 0 0 0 3.2100 -0.1738 -1.2449 H 0 0 0 0 0 0 1.4411 -1.8808 -1.0958 H 0 0 0 0 0 0 0.7471 2.5411 1.0733 H 0 0 0 0 0 0 -1.9268 -1.3021 -0.2740 H 0 0 0 0 0 0 -0.7326 -2.6007 -0.3774 H 0 0 0 0 0 0 -1.1886 -1.9403 1.1978 H 0 0 0 0 0 0 4.5985 8.4222 -3.7310 H 0 0 0 0 0 0 6.4661 9.6277 -4.8028 H 0 0 0 0 0 0 8.2925 10.5979 -3.4187 H 0 0 0 0 0 0 8.2328 10.3557 -0.9443 H 0 0 0 0 0 0 6.3859 9.1671 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02633766 > 4_S_10_5_23_3 > -24.086 > 0.000108369 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC02633766-2443 $$$$ ZINC02634010 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 13.7558 4.4580 -4.5627 C 0 0 0 0 0 0 12.3724 3.9964 -4.1256 C 0 0 0 0 0 0 11.3808 4.5550 -4.5855 O 0 0 0 0 0 0 12.3445 2.9696 -3.2586 N 0 0 0 0 0 0 11.2226 2.3286 -2.6653 C 0 0 0 0 0 0 11.4151 1.0321 -2.1448 C 0 0 0 0 0 0 10.3545 0.3435 -1.5259 C 0 0 0 0 0 0 9.0861 0.9463 -1.3975 C 0 0 0 0 0 0 8.8905 2.2474 -1.9170 C 0 0 0 0 0 0 9.9505 2.9345 -2.5388 C 0 0 0 0 0 0 8.0583 0.1841 -0.7798 N 0 0 0 0 0 0 6.9244 0.6083 -0.1968 C 0 0 0 0 0 0 6.5963 1.7896 -0.0749 O 0 0 0 0 0 0 6.0130 -0.4812 0.3779 C 0 0 1 0 0 0 6.0040 -1.2939 -0.3520 H 0 0 0 0 0 0 6.5130 -1.0342 1.7314 C 0 0 0 0 0 0 5.8065 -2.3183 2.1887 C 0 0 0 0 0 0 6.5696 -3.0760 3.6469 S 0 0 0 0 0 0 5.4424 -4.4749 3.8888 C 0 0 0 0 0 0 4.6652 0.0621 0.4874 N 0 0 0 0 0 0 3.5279 -0.5850 0.2238 C 0 0 0 0 0 0 3.4878 -1.7911 -0.0139 O 0 0 0 0 0 0 2.2777 0.2418 0.3060 C 0 0 0 0 0 0 1.0650 -0.3604 0.7079 C 0 0 0 0 0 0 -0.1207 0.3972 0.7781 C 0 0 0 0 0 0 -0.1046 1.7630 0.4370 C 0 0 0 0 0 0 1.0957 2.3689 0.0195 C 0 0 0 0 0 0 2.2819 1.6117 -0.0508 C 0 0 0 0 0 0 14.2778 3.6597 -5.0899 H 0 0 0 0 0 0 13.6743 5.3120 -5.2362 H 0 0 0 0 0 0 14.3496 4.7625 -3.7010 H 0 0 0 0 0 0 13.2420 2.5727 -3.0345 H 0 0 0 0 0 0 12.3775 0.5480 -2.2226 H 0 0 0 0 0 0 10.5309 -0.6511 -1.1433 H 0 0 0 0 0 0 7.9323 2.7415 -1.8570 H 0 0 0 0 0 0 9.7622 3.9318 -2.9077 H 0 0 0 0 0 0 8.2221 -0.8085 -0.7285 H 0 0 0 0 0 0 7.5793 -1.2506 1.6547 H 0 0 0 0 0 0 6.4228 -0.2694 2.5044 H 0 0 0 0 0 0 4.7628 -2.1062 2.4224 H 0 0 0 0 0 0 5.8034 -3.0528 1.3824 H 0 0 0 0 0 0 5.7550 -5.0651 4.7503 H 0 0 0 0 0 0 4.4260 -4.1216 4.0643 H 0 0 0 0 0 0 5.4391 -5.1214 3.0109 H 0 0 0 0 0 0 4.6233 1.0601 0.6440 H 0 0 0 0 0 0 1.0458 -1.4107 0.9641 H 0 0 0 0 0 0 -1.0428 -0.0714 1.0903 H 0 0 0 0 0 0 -1.0142 2.3437 0.4886 H 0 0 0 0 0 0 1.1056 3.4147 -0.2527 H 0 0 0 0 0 0 3.1887 2.0923 -0.3903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02634010 > 14_R_20_12_16_15 > -23.2417 > 3.89587e-05 > 1 > 14_R_20_12_16_15 > 14_R_20_12_16_15 > ZINC02634010-2444 $$$$ ZINC02634353 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2757 4.2131 0.3323 C 0 0 0 0 0 0 -1.2900 3.2367 0.3145 C 0 0 0 0 0 0 -0.9544 1.8795 0.1446 C 0 0 0 0 0 0 0.3932 1.4965 0.0002 C 0 0 0 0 0 0 1.4141 2.4723 0.0256 C 0 0 0 0 0 0 1.0718 3.8330 0.1820 C 0 0 0 0 0 0 2.6955 2.0863 -0.0965 N 0 0 0 0 0 0 4.0266 2.5610 0.8801 S 0 0 0 0 0 0 5.0447 1.5257 0.6534 O 0 0 0 0 0 0 4.2800 3.9746 0.5668 O 0 0 0 0 0 0 3.3836 2.4088 2.5457 C 0 0 0 0 0 0 3.4946 1.1813 3.2260 C 0 0 0 0 0 0 2.9509 1.0509 4.5194 C 0 0 0 0 0 0 2.2985 2.1457 5.1238 C 0 0 0 0 0 0 2.1954 3.3835 4.4439 C 0 0 0 0 0 0 2.7392 3.5056 3.1472 C 0 0 0 0 0 0 1.4733 4.5485 5.0514 C 0 0 0 0 0 0 0.8386 5.3333 4.3506 O 0 0 0 0 0 0 1.6272 4.6932 6.3734 N 0 0 0 0 0 0 1.0460 5.7646 7.1732 C 0 0 0 0 0 0 1.9778 6.9935 7.1880 C 0 0 0 0 0 0 1.4228 8.1092 8.0880 C 0 0 0 0 0 0 1.1602 7.5999 9.5140 C 0 0 0 0 0 0 0.2270 6.3788 9.5014 C 0 0 0 0 0 0 0.7835 5.2603 8.6054 C 0 0 0 0 0 0 0.7858 -0.1771 -0.1859 Cl 0 0 0 0 0 0 -0.5282 5.2561 0.4623 H 0 0 0 0 0 0 -2.3239 3.5294 0.4303 H 0 0 0 0 0 0 -1.7303 1.1285 0.1299 H 0 0 0 0 0 0 1.8378 4.5955 0.1882 H 0 0 0 0 0 0 2.7965 1.1303 -0.4020 H 0 0 0 0 0 0 3.9886 0.3475 2.7478 H 0 0 0 0 0 0 3.0248 0.1074 5.0416 H 0 0 0 0 0 0 1.8629 2.0204 6.1051 H 0 0 0 0 0 0 2.6551 4.4368 2.6040 H 0 0 0 0 0 0 2.2171 4.0245 6.8406 H 0 0 0 0 0 0 0.0885 6.0574 6.7353 H 0 0 0 0 0 0 2.9702 6.7068 7.5387 H 0 0 0 0 0 0 2.1077 7.3762 6.1742 H 0 0 0 0 0 0 0.4961 8.4944 7.6599 H 0 0 0 0 0 0 2.1202 8.9473 8.1136 H 0 0 0 0 0 0 0.7238 8.3960 10.1187 H 0 0 0 0 0 0 2.1058 7.3362 9.9900 H 0 0 0 0 0 0 -0.7598 6.6766 9.1437 H 0 0 0 0 0 0 0.0865 6.0074 10.5172 H 0 0 0 0 0 0 0.0803 4.4265 8.5861 H 0 0 0 0 0 0 1.7069 4.8786 9.0435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02634353 > -19.6131 > 7.93328e-05 > 1 > ZINC02634353-2445 $$$$ ZINC02634768 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2874 4.3529 -1.5172 C 0 0 0 0 0 0 0.0075 5.8049 -1.8691 C 0 0 0 0 0 0 0.3195 6.8025 -0.9226 C 0 0 0 0 0 0 0.0574 8.1556 -1.2008 C 0 0 0 0 0 0 -0.5201 8.5200 -2.4299 C 0 0 0 0 0 0 -0.8332 7.5353 -3.3894 C 0 0 0 0 0 0 -0.5629 6.1720 -3.1147 C 0 0 0 0 0 0 -0.8794 5.2422 -4.0344 N 0 0 0 0 0 0 -0.0936 4.4373 -4.8472 C 0 0 0 0 0 0 1.2335 4.3166 -4.7460 N 0 0 0 0 0 0 1.7497 3.4387 -5.6882 N 0 0 0 0 0 0 0.7984 2.9265 -6.4770 C 0 0 0 0 0 0 -0.8311 3.4850 -6.1233 S 0 0 0 0 0 0 1.0817 1.7779 -7.7841 S 0 0 0 0 0 0 2.9046 1.6636 -7.6878 C 0 0 0 0 0 0 3.5465 0.7296 -8.7151 C 0 0 0 0 0 0 4.7704 0.7068 -8.8110 O 0 0 0 0 0 0 2.7076 -0.0104 -9.4614 N 0 0 0 0 0 0 2.9848 -0.9577 -10.4842 C 0 0 0 0 0 0 1.9111 -1.3429 -11.3136 C 0 0 0 0 0 0 2.0984 -2.2876 -12.3418 C 0 0 0 0 0 0 3.3683 -2.8732 -12.5562 C 0 0 0 0 0 0 4.4397 -2.4943 -11.7172 C 0 0 0 0 0 0 4.2534 -1.5492 -10.6896 C 0 0 0 0 0 0 3.6069 -3.8773 -13.6334 C 0 0 0 0 0 0 4.6938 -4.4176 -13.8305 O 0 0 0 0 0 0 2.4331 -4.2463 -14.5340 C 0 0 0 0 0 0 -1.4430 7.9628 -4.7141 C 0 0 0 0 0 0 1.2127 4.0242 -1.9899 H 0 0 0 0 0 0 0.3915 4.2205 -0.4406 H 0 0 0 0 0 0 -0.5223 3.7054 -1.8532 H 0 0 0 0 0 0 0.7611 6.5326 0.0254 H 0 0 0 0 0 0 0.2996 8.9140 -0.4704 H 0 0 0 0 0 0 -0.7160 9.5626 -2.6327 H 0 0 0 0 0 0 -1.8089 5.3665 -4.3997 H 0 0 0 0 0 0 3.3336 2.6578 -7.8190 H 0 0 0 0 0 0 3.1932 1.3204 -6.6937 H 0 0 0 0 0 0 1.7334 0.1850 -9.2826 H 0 0 0 0 0 0 0.9307 -0.9115 -11.1722 H 0 0 0 0 0 0 1.2508 -2.5505 -12.9567 H 0 0 0 0 0 0 5.4191 -2.9312 -11.8572 H 0 0 0 0 0 0 5.1013 -1.3013 -10.0688 H 0 0 0 0 0 0 2.0594 -3.3634 -15.0513 H 0 0 0 0 0 0 2.7500 -4.9736 -15.2812 H 0 0 0 0 0 0 1.6278 -4.6860 -13.9467 H 0 0 0 0 0 0 -2.4489 7.5569 -4.8186 H 0 0 0 0 0 0 -1.5068 9.0482 -4.7923 H 0 0 0 0 0 0 -0.8331 7.6040 -5.5437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02634768 > -16.3869 > 8.10762e-05 > 1 > ZINC02634768-2446 $$$$ ZINC02635121 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3181 1.3916 0.2286 C 0 0 0 0 0 0 -0.1704 -0.0952 0.1645 C 0 0 0 0 0 0 -0.1224 -1.0017 1.1817 C 0 0 0 0 0 0 0.0281 -2.3024 0.6249 C 0 0 0 0 0 0 0.0756 -2.1575 -0.7427 C 0 0 0 0 0 0 -0.0524 -0.7964 -1.0303 N 0 0 0 0 0 0 -0.0679 -0.1976 -2.3630 C 0 0 0 0 0 0 1.3453 0.0132 -2.9376 C 0 0 1 0 0 0 1.8850 -0.9350 -2.9230 H 0 0 0 0 0 0 1.3071 0.5500 -4.3802 C 0 0 0 0 0 0 2.6303 0.6447 -4.8957 O 0 0 0 0 0 0 3.5353 1.2238 -4.0361 C 0 0 0 0 0 0 4.7763 1.6576 -4.5409 C 0 0 0 0 0 0 5.7159 2.2673 -3.6867 C 0 0 0 0 0 0 5.4168 2.4433 -2.3215 C 0 0 0 0 0 0 4.1816 2.0015 -1.8088 C 0 0 0 0 0 0 3.2436 1.3815 -2.6560 C 0 0 0 0 0 0 2.0512 0.9481 -2.1257 O 0 0 0 0 0 0 0.2313 -3.1992 -1.8171 C 0 0 0 0 0 0 0.1192 -3.6087 1.3329 C 0 0 0 0 0 0 0.2019 -4.6898 0.7466 O 0 0 0 0 0 0 0.0991 -3.5333 2.8608 C 0 0 0 0 0 0 0.2364 -5.1604 3.6747 S 0 0 0 0 0 0 0.1690 -4.6274 5.3494 C 0 0 0 0 0 0 0.0589 -3.3503 5.7409 N 0 0 0 0 0 0 0.0282 -3.2239 7.1228 N 0 0 0 0 0 0 0.1184 -4.4079 7.7287 C 0 0 0 0 0 0 0.2501 -5.7952 6.6627 S 0 0 0 0 0 0 0.1108 -4.5511 9.1016 N 0 0 0 0 0 0 0.5004 1.8931 -0.2873 H 0 0 0 0 0 0 -1.2577 1.7118 -0.2211 H 0 0 0 0 0 0 -0.3128 1.7366 1.2626 H 0 0 0 0 0 0 -0.1913 -0.7495 2.2303 H 0 0 0 0 0 0 -0.6617 -0.8307 -3.0215 H 0 0 0 0 0 0 -0.5982 0.7532 -2.3279 H 0 0 0 0 0 0 0.7340 -0.1191 -5.0223 H 0 0 0 0 0 0 0.8251 1.5280 -4.4203 H 0 0 0 0 0 0 5.0024 1.5276 -5.5889 H 0 0 0 0 0 0 6.6649 2.6019 -4.0802 H 0 0 0 0 0 0 6.1360 2.9124 -1.6657 H 0 0 0 0 0 0 3.9537 2.1269 -0.7605 H 0 0 0 0 0 0 -0.6506 -3.8389 -1.8584 H 0 0 0 0 0 0 0.3862 -2.7843 -2.8101 H 0 0 0 0 0 0 1.0898 -3.8380 -1.6079 H 0 0 0 0 0 0 0.9224 -2.8982 3.1872 H 0 0 0 0 0 0 -0.8290 -3.0543 3.1719 H 0 0 0 0 0 0 0.3772 -5.4259 9.5260 H 0 0 0 0 0 0 0.1935 -3.7228 9.6719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02635121 > 8_S_18_10_7_9 > 14.9693 > 0.000113741 > 1 > 8_S_18_10_7_9 > 8_S_18_10_7_9 > ZINC02635121-2447 $$$$ ZINC02635122 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.7906 2.6536 2.8077 C 0 0 0 0 0 0 4.1316 3.7552 2.0404 C 0 0 0 0 0 0 3.9579 5.0624 2.3858 C 0 0 0 0 0 0 3.2765 5.7256 1.3273 C 0 0 0 0 0 0 3.0371 4.7899 0.3467 C 0 0 0 0 0 0 3.5726 3.5742 0.7804 N 0 0 0 0 0 0 3.5643 2.3086 0.0493 C 0 0 0 0 0 0 2.3356 1.4383 0.3752 C 0 0 2 0 0 0 2.2967 1.2702 1.4525 H 0 0 0 0 0 0 2.3841 0.0786 -0.3456 C 0 0 0 0 0 0 1.2837 -0.7252 0.0653 O 0 0 0 0 0 0 0.0745 -0.0686 0.0786 C 0 0 0 0 0 0 -1.1125 -0.8227 0.1513 C 0 0 0 0 0 0 -2.3646 -0.1771 0.1509 C 0 0 0 0 0 0 -2.4327 1.2280 0.0797 C 0 0 0 0 0 0 -1.2485 1.9881 0.0181 C 0 0 0 0 0 0 0.0054 1.3482 0.0296 C 0 0 0 0 0 0 1.1451 2.1157 -0.0181 O 0 0 0 0 0 0 2.3400 4.9396 -0.9785 C 0 0 0 0 0 0 2.8759 7.1567 1.2377 C 0 0 0 0 0 0 2.3459 7.6500 0.2404 O 0 0 0 0 0 0 3.1739 8.0022 2.4775 C 0 0 0 0 0 0 2.6174 9.7337 2.3333 S 0 0 0 0 0 0 3.1399 10.3137 3.9093 C 0 0 0 0 0 0 3.7836 9.5720 4.8214 N 0 0 0 0 0 0 4.0731 10.2891 5.9741 N 0 0 0 0 0 0 3.6411 11.5476 5.8936 C 0 0 0 0 0 0 2.8368 11.9773 4.3946 S 0 0 0 0 0 0 3.8078 12.4650 6.9116 N 0 0 0 0 0 0 5.6928 2.3094 2.3021 H 0 0 0 0 0 0 5.0809 2.9954 3.8015 H 0 0 0 0 0 0 4.1201 1.8045 2.9369 H 0 0 0 0 0 0 4.2947 5.5010 3.3143 H 0 0 0 0 0 0 4.4757 1.7629 0.2908 H 0 0 0 0 0 0 3.6297 2.5043 -1.0199 H 0 0 0 0 0 0 3.3063 -0.4503 -0.1040 H 0 0 0 0 0 0 2.3611 0.2098 -1.4286 H 0 0 0 0 0 0 -1.0597 -1.9003 0.1992 H 0 0 0 0 0 0 -3.2723 -0.7608 0.2021 H 0 0 0 0 0 0 -3.3923 1.7245 0.0768 H 0 0 0 0 0 0 -1.2975 3.0662 -0.0279 H 0 0 0 0 0 0 1.3959 5.4708 -0.8566 H 0 0 0 0 0 0 2.9544 5.5138 -1.6719 H 0 0 0 0 0 0 2.0955 3.9927 -1.4533 H 0 0 0 0 0 0 2.6889 7.5404 3.3373 H 0 0 0 0 0 0 4.2486 7.9849 2.6575 H 0 0 0 0 0 0 3.6466 13.4467 6.7483 H 0 0 0 0 0 0 4.4075 12.2224 7.6858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02635122 > 8_R_18_10_7_9 > 15.2227 > 7.6382e-05 > 1 > 8_R_18_10_7_9 > 8_R_18_10_7_9 > ZINC02635122-2448 $$$$ ZINC02635207 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.9665 1.7455 -1.2004 C 0 0 0 0 0 0 -0.1102 1.1285 -0.0938 C 0 0 0 0 0 0 -0.6243 1.5596 1.1582 O 0 0 0 0 0 0 -0.0063 1.1219 2.3072 C 0 0 0 0 0 0 1.1223 0.2657 2.3337 C 0 0 0 0 0 0 1.6887 -0.1303 3.5616 C 0 0 0 0 0 0 1.1544 0.3087 4.7902 C 0 0 0 0 0 0 0.0206 1.1679 4.7467 C 0 0 0 0 0 0 -0.5509 1.5687 3.5255 C 0 0 0 0 0 0 -0.4659 1.5813 6.3871 S 0 0 0 0 0 0 0.8648 0.5846 6.9870 C 0 0 0 0 0 0 1.6244 -0.0118 6.0586 N 0 0 0 0 0 0 1.1261 0.4321 8.7194 S 0 0 0 0 0 0 2.4993 -0.7674 8.7072 C 0 0 0 0 0 0 2.9898 -1.2086 10.0956 C 0 0 0 0 0 0 2.2453 -1.0138 11.0577 O 0 0 0 0 0 0 4.2106 -1.8011 10.2186 N 0 0 0 0 0 0 4.9426 -2.3113 9.0376 C 0 0 0 0 0 0 5.4315 -3.7533 9.2158 C 0 0 0 0 0 0 5.6138 -4.4728 8.2398 O 0 0 0 0 0 0 5.6588 -4.1836 10.4597 N 0 0 0 0 0 0 5.4903 -3.3680 11.5998 C 0 0 0 0 0 0 4.7680 -2.1532 11.4973 C 0 0 0 0 0 0 4.6465 -1.3339 12.6469 C 0 0 0 0 0 0 5.2046 -1.7389 13.8748 C 0 0 0 0 0 0 5.8953 -2.9615 13.9691 C 0 0 0 0 0 0 6.0394 -3.7773 12.8315 C 0 0 0 0 0 0 -0.9391 2.8342 -1.1525 H 0 0 0 0 0 0 -0.6105 1.4432 -2.1852 H 0 0 0 0 0 0 -2.0066 1.4324 -1.1080 H 0 0 0 0 0 0 -0.1454 0.0403 -0.1667 H 0 0 0 0 0 0 0.9265 1.4479 -0.2113 H 0 0 0 0 0 0 1.5725 -0.1016 1.4239 H 0 0 0 0 0 0 2.5474 -0.7829 3.5728 H 0 0 0 0 0 0 -1.4111 2.2211 3.5194 H 0 0 0 0 0 0 2.1766 -1.6527 8.1588 H 0 0 0 0 0 0 3.3233 -0.3071 8.1617 H 0 0 0 0 0 0 4.3709 -2.3064 8.1115 H 0 0 0 0 0 0 5.8115 -1.6754 8.8675 H 0 0 0 0 0 0 6.0211 -5.1172 10.5737 H 0 0 0 0 0 0 4.1185 -0.3918 12.6027 H 0 0 0 0 0 0 5.0960 -1.1102 14.7471 H 0 0 0 0 0 0 6.3179 -3.2709 14.9142 H 0 0 0 0 0 0 6.5800 -4.7091 12.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02635207 > -16.2225 > 7.09614e-05 > 1 > ZINC02635207-2449 $$$$ ZINC02635381 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.6928 0.0822 -1.9211 C 0 0 0 0 0 0 -1.7184 1.0664 -0.7459 C 0 0 0 0 0 0 -0.7937 0.6351 0.4015 C 0 0 0 0 0 0 -0.8594 1.5934 1.6067 C 0 0 0 0 0 0 0.0060 1.1494 2.7068 N 0 0 0 0 0 0 1.0815 1.8807 3.1069 C 0 0 0 0 0 0 1.4242 2.9371 2.5777 O 0 0 0 0 0 0 1.8591 1.3083 4.2642 C 0 0 0 0 0 0 3.0055 1.9855 4.7394 C 0 0 0 0 0 0 3.7574 1.4573 5.8029 C 0 0 0 0 0 0 3.3699 0.2429 6.3926 C 0 0 0 0 0 0 2.2293 -0.4383 5.9267 C 0 0 0 0 0 0 1.4448 0.0862 4.8650 C 0 0 0 0 0 0 0.2229 -0.5680 4.2993 C 0 0 0 0 0 0 -0.3987 -0.0352 3.2914 N 0 0 0 0 0 0 -0.3304 -1.8475 4.8637 C 0 0 0 0 0 0 -0.1091 -2.2725 5.9975 O 0 0 0 0 0 0 -1.1590 -2.5027 4.0413 N 0 0 0 0 0 0 -1.9329 -3.5672 4.5316 N 0 0 2 0 0 0 -3.6328 -3.3780 4.4521 S 0 0 0 0 0 0 -4.2333 -4.6388 4.9071 O 0 0 0 0 0 0 -3.9521 -2.0992 5.1023 O 0 0 0 0 0 0 -3.9091 -3.2022 2.6895 C 0 0 0 0 0 0 -3.9752 -1.9139 2.1200 C 0 0 0 0 0 0 -4.1550 -1.7752 0.7287 C 0 0 0 0 0 0 -4.2705 -2.9208 -0.0845 C 0 0 0 0 0 0 -4.2091 -4.2068 0.4905 C 0 0 0 0 0 0 -4.0274 -4.3501 1.8817 C 0 0 0 0 0 0 -4.4833 -2.7468 -1.7858 Cl 0 0 0 0 0 0 -2.0055 -0.9156 -1.6121 H 0 0 0 0 0 0 -2.3655 0.4064 -2.7159 H 0 0 0 0 0 0 -0.6925 0.0016 -2.3481 H 0 0 0 0 0 0 -2.7415 1.1598 -0.3799 H 0 0 0 0 0 0 -1.4278 2.0571 -1.0990 H 0 0 0 0 0 0 -1.0648 -0.3743 0.7123 H 0 0 0 0 0 0 0.2342 0.5806 0.0398 H 0 0 0 0 0 0 -0.6171 2.6055 1.2765 H 0 0 0 0 0 0 -1.8836 1.6501 1.9784 H 0 0 0 0 0 0 3.3139 2.9162 4.2825 H 0 0 0 0 0 0 4.6331 1.9804 6.1607 H 0 0 0 0 0 0 3.9494 -0.1712 7.2056 H 0 0 0 0 0 0 1.9895 -1.3707 6.4118 H 0 0 0 0 0 0 -1.4082 -2.1183 3.1407 H 0 0 0 0 0 0 -1.6617 -3.7157 5.5080 H 0 0 0 0 0 0 -3.8876 -1.0415 2.7522 H 0 0 0 0 0 0 -4.2070 -0.7926 0.2825 H 0 0 0 0 0 0 -4.3000 -5.0818 -0.1370 H 0 0 0 0 0 0 -3.9741 -5.3301 2.3347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02635381 > 43.4078 > 0.000116461 > 1 > 19_R_20_18_44 > 19_R_20_18_44 > ZINC02635381-2450 $$$$ ZINC02635930 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.7497 -2.2475 3.3163 C 0 0 0 0 0 0 -1.5036 -1.4350 2.0338 C 0 0 1 0 0 0 -2.3698 -0.7863 1.8858 H 0 0 0 0 0 0 -0.2415 -0.5488 2.1233 C 0 0 0 0 0 0 0.6028 -0.7656 2.9919 O 0 0 0 0 0 0 -0.1479 0.4305 1.2072 N 0 0 0 0 0 0 0.8695 1.4020 1.0165 C 0 0 0 0 0 0 0.9284 2.0343 -0.2419 C 0 0 0 0 0 0 1.8979 3.0203 -0.5055 C 0 0 0 0 0 0 2.8207 3.4030 0.4968 C 0 0 0 0 0 0 2.7593 2.7707 1.7561 C 0 0 0 0 0 0 1.7897 1.7847 2.0199 C 0 0 0 0 0 0 3.8406 4.3760 0.3071 N 0 0 0 0 0 0 3.9598 5.3140 -0.6484 C 0 0 0 0 0 0 3.1531 5.5050 -1.5539 O 0 0 0 0 0 0 5.1951 6.1993 -0.5557 C 0 0 0 0 0 0 -1.3929 -2.3635 0.9534 O 0 0 0 0 0 0 -1.6243 -1.9922 -0.3217 C 0 0 0 0 0 0 -1.8959 -0.8487 -0.6921 O 0 0 0 0 0 0 -1.4988 -3.1479 -1.3125 C 0 0 0 0 0 0 -2.5705 -4.2053 -1.1073 C 0 0 0 0 0 0 -2.3273 -5.3084 -0.2605 C 0 0 0 0 0 0 -3.3225 -6.2874 -0.0719 C 0 0 0 0 0 0 -4.5613 -6.1698 -0.7301 C 0 0 0 0 0 0 -4.8058 -5.0730 -1.5780 C 0 0 0 0 0 0 -3.8126 -4.0922 -1.7681 C 0 0 0 0 0 0 -5.9044 -7.4918 -0.4729 Br 0 0 0 0 0 0 -1.8305 -1.5945 4.1859 H 0 0 0 0 0 0 -2.6731 -2.8217 3.2439 H 0 0 0 0 0 0 -0.9351 -2.9483 3.5031 H 0 0 0 0 0 0 -0.8695 0.3992 0.4959 H 0 0 0 0 0 0 0.2342 1.7641 -1.0247 H 0 0 0 0 0 0 1.9158 3.4635 -1.4897 H 0 0 0 0 0 0 3.4506 3.0398 2.5409 H 0 0 0 0 0 0 1.7680 1.3400 3.0034 H 0 0 0 0 0 0 4.5588 4.3908 1.0125 H 0 0 0 0 0 0 6.1031 5.5981 -0.6002 H 0 0 0 0 0 0 5.2167 6.9071 -1.3852 H 0 0 0 0 0 0 5.1905 6.7676 0.3742 H 0 0 0 0 0 0 -1.5622 -2.7561 -2.3278 H 0 0 0 0 0 0 -0.5122 -3.5990 -1.2069 H 0 0 0 0 0 0 -1.3808 -5.4050 0.2524 H 0 0 0 0 0 0 -3.1389 -7.1302 0.5781 H 0 0 0 0 0 0 -5.7575 -4.9869 -2.0814 H 0 0 0 0 0 0 -4.0105 -3.2528 -2.4198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02635930 > 2_S_17_4_1_3 > -12.4808 > 7.63228e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02635930-2451 $$$$ ZINC02635931 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -7.0604 6.2158 2.7412 C 0 0 0 0 0 0 -6.3884 5.8378 1.4104 C 0 0 2 0 0 0 -7.0621 5.1570 0.8852 H 0 0 0 0 0 0 -5.0331 5.1239 1.6093 C 0 0 0 0 0 0 -4.4578 5.1864 2.6954 O 0 0 0 0 0 0 -4.5564 4.4644 0.5393 N 0 0 0 0 0 0 -3.3572 3.7192 0.3915 C 0 0 0 0 0 0 -2.9037 3.4828 -0.9220 C 0 0 0 0 0 0 -1.7315 2.7387 -1.1541 C 0 0 0 0 0 0 -0.9973 2.2026 -0.0695 C 0 0 0 0 0 0 -1.4534 2.4385 1.2442 C 0 0 0 0 0 0 -2.6256 3.1826 1.4764 C 0 0 0 0 0 0 0.2043 1.4560 -0.2162 N 0 0 0 0 0 0 0.7065 0.8502 -1.3061 C 0 0 0 0 0 0 0.1704 0.8272 -2.4103 O 0 0 0 0 0 0 2.0353 0.1330 -1.1110 C 0 0 0 0 0 0 -6.2196 7.0412 0.6590 O 0 0 0 0 0 0 -6.0896 7.0223 -0.6827 C 0 0 0 0 0 0 -6.0517 6.0069 -1.3800 O 0 0 0 0 0 0 -5.9694 8.4182 -1.2909 C 0 0 0 0 0 0 -7.2399 9.2344 -1.1228 C 0 0 0 0 0 0 -8.2614 9.1627 -2.0943 C 0 0 0 0 0 0 -9.4390 9.9200 -1.9384 C 0 0 0 0 0 0 -9.5993 10.7519 -0.8141 C 0 0 0 0 0 0 -8.5813 10.8281 0.1552 C 0 0 0 0 0 0 -7.4025 10.0724 0.0016 C 0 0 0 0 0 0 -11.1911 11.7716 -0.6042 Br 0 0 0 0 0 0 -6.4545 6.9287 3.3018 H 0 0 0 0 0 0 -8.0365 6.6695 2.5710 H 0 0 0 0 0 0 -7.2061 5.3378 3.3713 H 0 0 0 0 0 0 -5.0958 4.6081 -0.3068 H 0 0 0 0 0 0 -3.4464 3.8773 -1.7691 H 0 0 0 0 0 0 -1.4136 2.5991 -2.1762 H 0 0 0 0 0 0 -0.9141 2.0442 2.0927 H 0 0 0 0 0 0 -2.9474 3.3234 2.4973 H 0 0 0 0 0 0 0.7388 1.3293 0.6276 H 0 0 0 0 0 0 1.9332 -0.6722 -0.3838 H 0 0 0 0 0 0 2.3726 -0.3016 -2.0526 H 0 0 0 0 0 0 2.8003 0.8284 -0.7660 H 0 0 0 0 0 0 -5.1338 8.9378 -0.8219 H 0 0 0 0 0 0 -5.7320 8.3264 -2.3509 H 0 0 0 0 0 0 -8.1484 8.5255 -2.9601 H 0 0 0 0 0 0 -10.2224 9.8648 -2.6799 H 0 0 0 0 0 0 -8.7083 11.4672 1.0165 H 0 0 0 0 0 0 -6.6281 10.1342 0.7531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02635931 > 2_R_17_4_1_3 > -12.4808 > 7.8623e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC02635931-2452 $$$$ ZINC02636069 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.4833 4.3082 1.3351 C 0 0 0 0 0 0 0.4155 3.8503 0.1919 C 0 0 0 0 0 0 0.8038 4.6825 -0.6254 O 0 0 0 0 0 0 0.7797 2.4045 0.1267 C 0 0 0 0 0 0 1.6614 1.9637 -0.8858 C 0 0 0 0 0 0 2.0296 0.6080 -0.9793 C 0 0 0 0 0 0 1.5304 -0.3301 -0.0489 C 0 0 0 0 0 0 0.6295 0.0979 0.9472 C 0 0 0 0 0 0 0.2631 1.4556 1.0412 C 0 0 0 0 0 0 1.8327 -1.7155 -0.1425 N 0 0 0 0 0 0 3.0537 -2.3077 -0.2190 C 0 0 0 0 0 0 4.5380 -1.5506 -0.0690 S 0 0 0 0 0 0 2.8845 -3.6436 -0.4147 N 0 0 0 0 0 0 3.9733 -4.6236 -0.5132 C 0 0 0 0 0 0 4.5392 -4.7033 -1.9434 C 0 0 0 0 0 0 5.6939 -5.7166 -2.0162 C 0 0 0 0 0 0 4.6743 -7.0287 -0.1822 C 0 0 0 0 0 0 3.5085 -6.0237 -0.0877 C 0 0 0 0 0 0 6.3304 -8.0945 -1.6733 C 0 0 0 0 0 0 6.5959 -8.4272 -3.1287 C 0 0 0 0 0 0 5.7153 -9.2802 -3.8301 C 0 0 0 0 0 0 5.9500 -9.5749 -5.1869 C 0 0 0 0 0 0 7.0643 -9.0226 -5.8462 C 0 0 0 0 0 0 7.9492 -8.1796 -5.1481 C 0 0 0 0 0 0 7.7185 -7.8834 -3.7912 C 0 0 0 0 0 0 -1.4581 3.8263 1.2691 H 0 0 0 0 0 0 -0.0287 4.0689 2.2959 H 0 0 0 0 0 0 -0.6301 5.3870 1.2851 H 0 0 0 0 0 0 2.0631 2.6703 -1.5997 H 0 0 0 0 0 0 2.7013 0.2995 -1.7675 H 0 0 0 0 0 0 0.2213 -0.6068 1.6570 H 0 0 0 0 0 0 -0.4193 1.7510 1.8244 H 0 0 0 0 0 0 1.0294 -2.3150 -0.0558 H 0 0 0 0 0 0 1.9397 -3.9855 -0.5002 H 0 0 0 0 0 0 4.7733 -4.3335 0.1713 H 0 0 0 0 0 0 3.7531 -4.9722 -2.6510 H 0 0 0 0 0 0 4.9057 -3.7254 -2.2617 H 0 0 0 0 0 0 6.5321 -5.3634 -1.4119 H 0 0 0 0 0 0 6.0503 -5.7631 -3.0462 H 0 0 0 0 0 0 5.4477 -6.7644 0.5423 H 0 0 0 0 0 0 4.3140 -8.0212 0.0947 H 0 0 0 0 0 0 3.1371 -5.9947 0.9388 H 0 0 0 0 0 0 2.6734 -6.3551 -0.7075 H 0 0 0 0 0 0 7.2471 -7.7632 -1.1810 H 0 0 0 0 0 0 6.0287 -9.0168 -1.1730 H 0 0 0 0 0 0 4.8606 -9.7275 -3.3423 H 0 0 0 0 0 0 5.2815 -10.2323 -5.7264 H 0 0 0 0 0 0 7.2467 -9.2540 -6.8870 H 0 0 0 0 0 0 8.8099 -7.7669 -5.6571 H 0 0 0 0 0 0 8.4159 -7.2398 -3.2727 H 0 0 0 0 0 0 5.2659 -7.0661 -1.5490 N 0 3 0 0 0 0 4.5378 -7.3675 -2.1821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 51 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02636069 > 47.2605 > 7.32943e-05 > 1 > ZINC02636069-2453 $$$$ ZINC02636377 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2958 1.2980 5.5142 C 0 0 0 0 0 0 -1.2837 1.8796 4.1102 S 0 0 0 0 0 0 -0.2972 1.2311 2.7362 C 0 0 0 0 0 0 -0.8934 1.5473 1.3585 C 0 0 0 0 0 0 -0.0660 0.9824 0.1866 C 0 0 1 0 0 0 0.0319 -0.1023 0.2490 H 0 0 0 0 0 0 -0.6360 1.3570 -1.1702 C 0 0 0 0 0 0 -1.7974 1.1478 -1.5170 O 0 0 0 0 0 0 0.3148 1.9734 -1.8728 N 0 0 0 0 0 0 1.4156 2.1677 -1.1375 C 0 0 0 0 0 0 2.4210 2.7820 -1.4803 O 0 0 0 0 0 0 1.2391 1.6051 0.0599 N 0 0 0 0 0 0 0.1125 2.5500 -3.2023 C 0 0 0 0 0 0 0.5948 1.5890 -4.2929 C 0 0 0 0 0 0 0.8696 0.4222 -4.0118 O 0 0 0 0 0 0 0.6972 2.1147 -5.5241 N 0 0 0 0 0 0 1.1150 1.4831 -6.7301 C 0 0 0 0 0 0 0.8689 0.1089 -6.9675 C 0 0 0 0 0 0 1.2478 -0.4894 -8.1822 C 0 0 0 0 0 0 1.8673 0.2788 -9.1826 C 0 0 0 0 0 0 2.1099 1.6501 -8.9707 C 0 0 0 0 0 0 1.7358 2.2627 -7.7440 C 0 0 0 0 0 0 2.0041 3.6429 -7.5645 C 0 0 0 0 0 0 2.6214 4.3941 -8.5834 C 0 0 0 0 0 0 2.9816 3.7781 -9.7952 C 0 0 0 0 0 0 2.7275 2.4080 -9.9873 C 0 0 0 0 0 0 -0.2262 0.2100 5.5100 H 0 0 0 0 0 0 0.7113 1.7134 5.4737 H 0 0 0 0 0 0 -0.7581 1.6087 6.4514 H 0 0 0 0 0 0 -0.2039 0.1513 2.8585 H 0 0 0 0 0 0 0.7074 1.6474 2.8150 H 0 0 0 0 0 0 -1.0082 2.6272 1.2507 H 0 0 0 0 0 0 -1.9031 1.1351 1.3108 H 0 0 0 0 0 0 1.9453 1.6101 0.7773 H 0 0 0 0 0 0 -0.9428 2.7711 -3.3703 H 0 0 0 0 0 0 0.6470 3.4977 -3.2868 H 0 0 0 0 0 0 0.5263 3.1035 -5.5950 H 0 0 0 0 0 0 0.3783 -0.5051 -6.2264 H 0 0 0 0 0 0 1.0571 -1.5399 -8.3462 H 0 0 0 0 0 0 2.1526 -0.1901 -10.1132 H 0 0 0 0 0 0 1.7557 4.1489 -6.6451 H 0 0 0 0 0 0 2.8234 5.4449 -8.4333 H 0 0 0 0 0 0 3.4567 4.3543 -10.5759 H 0 0 0 0 0 0 3.0108 1.9410 -10.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02636377 > 5_S_12_7_4_6 > -31.2643 > 0.000110981 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC02636377-2454 $$$$ ZINC02636378 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5184 1.3829 -0.3128 C 0 0 0 0 0 0 -0.2451 1.6676 1.3061 S 0 0 0 0 0 0 -0.5020 3.4591 1.2277 C 0 0 0 0 0 0 -1.1669 4.0354 2.4845 C 0 0 0 0 0 0 -1.3236 5.5688 2.4500 C 0 0 2 0 0 0 -0.3577 6.0686 2.3692 H 0 0 0 0 0 0 -2.0711 6.1032 3.6584 C 0 0 0 0 0 0 -1.6608 6.0293 4.8154 O 0 0 0 0 0 0 -3.1969 6.6814 3.2390 N 0 0 0 0 0 0 -3.2740 6.6876 1.9032 C 0 0 0 0 0 0 -4.1423 7.2287 1.2258 O 0 0 0 0 0 0 -2.2237 6.0291 1.4083 N 0 0 0 0 0 0 -4.1342 7.3868 4.1137 C 0 0 0 0 0 0 -5.2905 6.4720 4.5291 C 0 0 0 0 0 0 -5.2755 5.2787 4.2269 O 0 0 0 0 0 0 -6.2829 7.0674 5.2098 N 0 0 0 0 0 0 -7.4796 6.4927 5.7255 C 0 0 0 0 0 0 -7.5236 5.1471 6.1646 C 0 0 0 0 0 0 -8.7012 4.6080 6.7121 C 0 0 0 0 0 0 -9.8489 5.4085 6.8404 C 0 0 0 0 0 0 -9.8221 6.7529 6.4210 C 0 0 0 0 0 0 -8.6383 7.3054 5.8610 C 0 0 0 0 0 0 -8.6528 8.6597 5.4429 C 0 0 0 0 0 0 -9.8135 9.4444 5.5863 C 0 0 0 0 0 0 -10.9769 8.8882 6.1471 C 0 0 0 0 0 0 -10.9811 7.5441 6.5621 C 0 0 0 0 0 0 0.7471 0.3243 -0.4374 H 0 0 0 0 0 0 1.4462 1.9480 -0.4045 H 0 0 0 0 0 0 -0.1566 1.6850 -1.1138 H 0 0 0 0 0 0 0.4654 3.9369 1.0693 H 0 0 0 0 0 0 -1.1118 3.6764 0.3503 H 0 0 0 0 0 0 -2.1394 3.5613 2.6314 H 0 0 0 0 0 0 -0.5695 3.7617 3.3561 H 0 0 0 0 0 0 -2.0662 5.9126 0.4208 H 0 0 0 0 0 0 -3.6266 7.7444 5.0110 H 0 0 0 0 0 0 -4.5328 8.2676 3.6077 H 0 0 0 0 0 0 -6.2084 8.0652 5.3121 H 0 0 0 0 0 0 -6.6537 4.5101 6.0970 H 0 0 0 0 0 0 -8.7196 3.5783 7.0381 H 0 0 0 0 0 0 -10.7479 4.9850 7.2643 H 0 0 0 0 0 0 -7.7857 9.1192 4.9960 H 0 0 0 0 0 0 -9.8129 10.4747 5.2609 H 0 0 0 0 0 0 -11.8678 9.4900 6.2553 H 0 0 0 0 0 0 -11.8800 7.1228 6.9884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02636378 > 5_R_12_7_4_6 > -30.7717 > 0.000115882 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC02636378-2455 $$$$ ZINC02636605 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.1903 -3.9938 2.7811 C 0 0 0 0 0 0 -9.2110 -3.4417 1.7995 C 0 0 0 0 0 0 -10.5107 -3.9888 1.7961 C 0 0 0 0 0 0 -11.4786 -3.5204 0.8901 C 0 0 0 0 0 0 -11.1518 -2.5000 -0.0203 C 0 0 0 0 0 0 -9.8583 -1.9385 -0.0263 C 0 0 0 0 0 0 -8.8836 -2.4032 0.8907 C 0 0 0 0 0 0 -7.6496 -1.8672 0.8641 N 0 0 0 0 0 0 -6.9779 -1.0419 1.7551 C 0 0 0 0 0 0 -7.4125 -0.7279 2.9792 N 0 0 0 0 0 0 -6.5313 0.1119 3.6449 N 0 0 0 0 0 0 -5.4593 0.4112 2.9027 C 0 0 0 0 0 0 -5.4433 -0.3205 1.3037 S 0 0 0 0 0 0 -4.1335 1.4524 3.4180 S 0 0 0 0 0 0 -4.6822 1.8071 5.1262 C 0 0 0 0 0 0 -3.7390 2.7023 5.9311 C 0 0 0 0 0 0 -3.9318 2.8374 7.1361 O 0 0 0 0 0 0 -2.7331 3.2820 5.2534 N 0 0 0 0 0 0 -1.7142 4.1528 5.7221 C 0 0 0 0 0 0 -0.5251 4.2237 4.9682 C 0 0 0 0 0 0 0.5182 5.0802 5.3638 C 0 0 0 0 0 0 0.3778 5.8824 6.5118 C 0 0 0 0 0 0 -0.8139 5.8370 7.2737 C 0 0 0 0 0 0 -1.8563 4.9727 6.8670 C 0 0 0 0 0 0 -1.0070 6.6871 8.4832 C 0 0 0 0 0 0 -2.0634 6.7565 9.1080 O 0 0 0 0 0 0 0.1800 7.5134 8.9666 C 0 0 0 0 0 0 -9.5407 -0.8268 -1.0127 C 0 0 0 0 0 0 -8.0991 -3.3298 3.6404 H 0 0 0 0 0 0 -8.4837 -4.9786 3.1438 H 0 0 0 0 0 0 -7.2107 -4.0921 2.3138 H 0 0 0 0 0 0 -10.7710 -4.7745 2.4900 H 0 0 0 0 0 0 -12.4723 -3.9445 0.8940 H 0 0 0 0 0 0 -11.9038 -2.1476 -0.7108 H 0 0 0 0 0 0 -7.2781 -1.8081 -0.0693 H 0 0 0 0 0 0 -4.8015 0.8674 5.6669 H 0 0 0 0 0 0 -5.6615 2.2864 5.0998 H 0 0 0 0 0 0 -2.6726 2.9921 4.2883 H 0 0 0 0 0 0 -0.3991 3.6152 4.0844 H 0 0 0 0 0 0 1.4287 5.1227 4.7836 H 0 0 0 0 0 0 1.1950 6.5326 6.7872 H 0 0 0 0 0 0 -2.7698 4.9536 7.4454 H 0 0 0 0 0 0 1.0401 6.8707 9.1513 H 0 0 0 0 0 0 0.4461 8.2653 8.2246 H 0 0 0 0 0 0 -0.0737 8.0225 9.8962 H 0 0 0 0 0 0 -8.7736 -1.1500 -1.7161 H 0 0 0 0 0 0 -10.4223 -0.5362 -1.5841 H 0 0 0 0 0 0 -9.1803 0.0558 -0.4834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02636605 > -19.7684 > 7.55512e-05 > 1 > ZINC02636605-2456 $$$$ ZINC02636793 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.1105 -2.0960 1.9580 C 0 0 0 0 0 0 3.7325 -1.9485 0.5820 C 0 0 0 0 0 0 4.0146 -3.0095 -0.1900 C 0 0 0 0 0 0 4.0261 -0.5308 0.1311 C 0 0 0 0 0 0 2.7960 0.2497 0.0751 N 0 0 0 0 0 0 2.7299 1.5598 -0.2689 C 0 0 0 0 0 0 4.0047 2.5424 -0.6654 S 0 0 0 0 0 0 1.4631 2.0268 -0.2587 N 0 0 0 0 0 0 0.2826 1.2845 -0.0571 N 0 0 0 0 0 0 -0.7654 1.8553 0.5471 C 0 0 0 0 0 0 -0.7370 3.0163 0.9567 O 0 0 0 0 0 0 -2.0226 1.0223 0.6116 C 0 0 0 0 0 0 -1.9061 -0.3735 0.8283 C 0 0 0 0 0 0 -3.0447 -1.1963 0.8921 C 0 0 0 0 0 0 -4.3211 -0.6320 0.7417 C 0 0 0 0 0 0 -4.4575 0.7531 0.5466 C 0 0 0 0 0 0 -3.3249 1.5991 0.4996 C 0 0 0 0 0 0 -3.4926 2.9284 0.3297 N 0 0 0 0 0 0 -4.7771 3.9419 0.8683 S 0 0 0 0 0 0 -4.2390 5.3073 0.7963 O 0 0 0 0 0 0 -5.9764 3.5411 0.1183 O 0 0 0 0 0 0 -5.0236 3.5583 2.5899 C 0 0 0 0 0 0 -4.2640 4.0114 3.6358 C 0 0 0 0 0 0 -4.7082 3.5159 4.8990 C 0 0 0 0 0 0 -5.8002 2.6919 4.7927 C 0 0 0 0 0 0 -6.3072 2.5092 3.1314 S 0 0 0 0 0 0 2.1296 -1.6234 2.0002 H 0 0 0 0 0 0 2.9900 -3.1452 2.2300 H 0 0 0 0 0 0 3.7475 -1.6269 2.7088 H 0 0 0 0 0 0 3.8073 -4.0176 0.1384 H 0 0 0 0 0 0 4.4612 -2.8885 -1.1668 H 0 0 0 0 0 0 4.5048 -0.5367 -0.8499 H 0 0 0 0 0 0 4.7277 -0.0721 0.8303 H 0 0 0 0 0 0 1.9568 -0.2085 0.3849 H 0 0 0 0 0 0 1.2606 3.0134 -0.3786 H 0 0 0 0 0 0 0.2663 0.4133 -0.5644 H 0 0 0 0 0 0 -0.9375 -0.8327 0.9604 H 0 0 0 0 0 0 -2.9415 -2.2599 1.0559 H 0 0 0 0 0 0 -5.2009 -1.2581 0.7812 H 0 0 0 0 0 0 -5.4544 1.1526 0.4323 H 0 0 0 0 0 0 -2.6268 3.4535 0.3434 H 0 0 0 0 0 0 -3.4181 4.6748 3.5260 H 0 0 0 0 0 0 -4.2184 3.7802 5.8257 H 0 0 0 0 0 0 -6.3405 2.1858 5.5805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02636793 > -26.8444 > 0.00013695 > 1 > ZINC02636793-2457 $$$$ ZINC02636940 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8360 12.5043 -1.2333 C 0 0 0 0 0 0 0.1405 11.7507 -0.3116 C 0 0 0 0 0 0 0.1714 12.4065 1.0814 C 0 0 0 0 0 0 1.5529 11.8370 -0.9228 C 0 0 0 0 0 0 -0.2937 10.3024 -0.1840 C 0 0 0 0 0 0 0.4212 9.1202 -0.5356 C 0 0 0 0 0 0 -0.4470 8.1202 -0.2006 C 0 0 0 0 0 0 -1.6055 8.6780 0.3037 N 0 0 0 0 0 0 -1.4906 10.0237 0.3251 N 0 0 0 0 0 0 -2.7826 8.0531 0.7840 C 0 0 0 0 0 0 -3.3637 6.9733 0.0818 C 0 0 0 0 0 0 -4.5258 6.3489 0.5761 C 0 0 0 0 0 0 -5.1179 6.8054 1.7696 C 0 0 0 0 0 0 -4.5518 7.8912 2.4655 C 0 0 0 0 0 0 -3.3892 8.5153 1.9720 C 0 0 0 0 0 0 -0.2574 6.7791 -0.2798 N 0 0 0 0 0 0 0.7254 6.0834 -0.8726 C 0 0 0 0 0 0 1.6788 6.5874 -1.4612 O 0 0 0 0 0 0 0.6246 4.5599 -0.7879 C 0 0 0 0 0 0 -0.9946 3.9360 -0.2105 S 0 0 0 0 0 0 -0.6739 2.2038 -0.2721 C 0 0 0 0 0 0 0.4989 1.6534 -0.6110 N 0 0 0 0 0 0 0.4606 0.2665 -0.5721 N 0 0 0 0 0 0 -0.7377 -0.1846 -0.2022 C 0 0 0 0 0 0 -1.9380 1.0500 0.1355 S 0 0 0 0 0 0 -1.0321 -1.5282 -0.0876 N 0 0 0 0 0 0 -1.8490 12.4947 -0.8289 H 0 0 0 0 0 0 -0.5444 13.5468 -1.3610 H 0 0 0 0 0 0 -0.8775 12.0456 -2.2217 H 0 0 0 0 0 0 0.8508 11.8776 1.7504 H 0 0 0 0 0 0 0.4961 13.4456 1.0286 H 0 0 0 0 0 0 -0.8155 12.3950 1.5457 H 0 0 0 0 0 0 1.5847 11.3868 -1.9158 H 0 0 0 0 0 0 1.8808 12.8718 -1.0236 H 0 0 0 0 0 0 2.2872 11.3212 -0.3030 H 0 0 0 0 0 0 1.4123 9.0296 -0.9546 H 0 0 0 0 0 0 -2.9325 6.6296 -0.8470 H 0 0 0 0 0 0 -4.9682 5.5251 0.0346 H 0 0 0 0 0 0 -6.0120 6.3297 2.1468 H 0 0 0 0 0 0 -5.0098 8.2497 3.3760 H 0 0 0 0 0 0 -2.9567 9.3511 2.5038 H 0 0 0 0 0 0 -0.9787 6.2120 0.1423 H 0 0 0 0 0 0 1.4098 4.2055 -0.1191 H 0 0 0 0 0 0 0.8361 4.1481 -1.7756 H 0 0 0 0 0 0 -0.2791 -2.1967 -0.1550 H 0 0 0 0 0 0 -1.8794 -1.8366 0.3633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02636940 > -31.392 > 9.19433e-05 > 1 > ZINC02636940-2458 $$$$ ZINC02637061 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2172 0.4186 -0.2079 C 0 0 0 0 0 0 -0.9767 1.0193 0.9923 C 0 0 0 0 0 0 -1.5343 2.4017 0.5988 C 0 0 0 0 0 0 -0.1147 1.0613 2.2886 C 0 0 1 0 0 0 0.7185 1.7503 2.1329 H 0 0 0 0 0 0 -0.8857 1.5197 3.5364 C 0 0 0 0 0 0 -1.5229 0.6854 4.1823 O 0 0 0 0 0 0 -0.7886 2.8222 3.8523 N 0 0 0 0 0 0 -1.3893 3.5365 4.9248 C 0 0 0 0 0 0 -2.5444 3.0788 5.6233 C 0 0 0 0 0 0 -3.1100 3.8430 6.6693 C 0 0 0 0 0 0 -2.5040 5.0661 6.9908 C 0 0 0 0 0 0 -1.3938 5.5214 6.3130 C 0 0 0 0 0 0 -0.8118 4.7834 5.2704 C 0 0 0 0 0 0 -1.0152 6.7239 6.8157 O 0 0 0 0 0 0 -1.9270 7.0138 7.8447 C 0 0 0 0 0 0 -2.8588 5.9671 7.9409 O 0 0 0 0 0 0 0.4053 -0.2637 2.6008 N 0 0 0 0 0 0 1.6679 -0.6696 2.4510 C 0 0 0 0 0 0 2.5320 0.0060 1.8983 O 0 0 0 0 0 0 1.9670 -2.0528 2.9506 C 0 0 0 0 0 0 1.3177 -2.5772 4.0907 C 0 0 0 0 0 0 1.6283 -3.8725 4.5466 C 0 0 0 0 0 0 2.5964 -4.6549 3.8854 C 0 0 0 0 0 0 3.2756 -4.1294 2.7566 C 0 0 0 0 0 0 2.9471 -2.8329 2.3004 C 0 0 0 0 0 0 4.3083 -4.8942 2.0379 N 0 3 0 0 0 0 4.2646 -4.8834 0.8117 O 0 0 0 0 0 0 5.1826 -5.4559 2.6883 O 0 5 0 0 0 0 2.8841 -6.2537 4.4787 Cl 0 0 0 0 0 0 0.0529 -0.6237 -0.0381 H 0 0 0 0 0 0 0.7027 0.9685 -0.4111 H 0 0 0 0 0 0 -0.8240 0.4406 -1.1136 H 0 0 0 0 0 0 -1.8355 0.3727 1.1838 H 0 0 0 0 0 0 -2.1234 2.3396 -0.3171 H 0 0 0 0 0 0 -2.1933 2.8109 1.3649 H 0 0 0 0 0 0 -0.7326 3.1200 0.4240 H 0 0 0 0 0 0 -0.1627 3.3556 3.2696 H 0 0 0 0 0 0 -3.0219 2.1446 5.3688 H 0 0 0 0 0 0 -3.9834 3.4998 7.2036 H 0 0 0 0 0 0 0.0581 5.1706 4.7614 H 0 0 0 0 0 0 -2.4464 7.9469 7.6226 H 0 0 0 0 0 0 -1.3925 7.1153 8.7901 H 0 0 0 0 0 0 -0.2385 -0.8589 3.1013 H 0 0 0 0 0 0 0.5831 -1.9933 4.6284 H 0 0 0 0 0 0 1.1195 -4.2736 5.4115 H 0 0 0 0 0 0 3.4634 -2.4315 1.4387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02637061 > 4_S_18_6_2_5 > 10.6436 > 9.60983e-05 > 1 > 4_S_18_6_2_5 > 4_S_18_6_2_5 > ZINC02637061-2459 $$$$ ZINC02637062 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.1885 1.4411 -0.8358 C 0 0 0 0 0 0 -0.9860 1.0916 0.6494 C 0 0 0 0 0 0 -2.0797 0.1125 1.1221 C 0 0 0 0 0 0 -0.8550 2.3562 1.5456 C 0 0 2 0 0 0 -0.1228 3.0254 1.0879 H 0 0 0 0 0 0 -0.3422 2.0767 2.9666 C 0 0 0 0 0 0 -1.1492 2.0346 3.8975 O 0 0 0 0 0 0 0.9844 1.9039 3.0938 N 0 0 0 0 0 0 1.7482 1.6250 4.2605 C 0 0 0 0 0 0 1.1942 1.0570 5.4446 C 0 0 0 0 0 0 2.0079 0.7829 6.5674 C 0 0 0 0 0 0 3.3754 1.0798 6.4754 C 0 0 0 0 0 0 3.9213 1.6185 5.3305 C 0 0 0 0 0 0 3.1369 1.9003 4.2010 C 0 0 0 0 0 0 5.2548 1.8015 5.5046 O 0 0 0 0 0 0 5.5352 1.3615 6.8093 C 0 0 0 0 0 0 4.3475 0.9070 7.4058 O 0 0 0 0 0 0 -2.1231 3.0663 1.6520 N 0 0 0 0 0 0 -2.5043 4.1228 0.9321 C 0 0 0 0 0 0 -1.8507 4.5714 -0.0062 O 0 0 0 0 0 0 -3.8353 4.7104 1.3003 C 0 0 0 0 0 0 -4.2874 4.7209 2.6390 C 0 0 0 0 0 0 -5.5341 5.2917 2.9585 C 0 0 0 0 0 0 -6.3381 5.8709 1.9562 C 0 0 0 0 0 0 -5.8832 5.8919 0.6129 C 0 0 0 0 0 0 -4.6358 5.3053 0.3017 C 0 0 0 0 0 0 -6.6724 6.4989 -0.4718 N 0 3 0 0 0 0 -6.7583 5.8722 -1.5233 O 0 0 0 0 0 0 -7.1573 7.6108 -0.2943 O 0 5 0 0 0 0 -7.8774 6.5060 2.4234 Cl 0 0 0 0 0 0 -2.1556 1.9130 -1.0111 H 0 0 0 0 0 0 -0.4201 2.1285 -1.1914 H 0 0 0 0 0 0 -1.1439 0.5488 -1.4608 H 0 0 0 0 0 0 -0.0365 0.5568 0.7095 H 0 0 0 0 0 0 -2.0854 -0.7912 0.5119 H 0 0 0 0 0 0 -1.9249 -0.1989 2.1557 H 0 0 0 0 0 0 -3.0737 0.5558 1.0552 H 0 0 0 0 0 0 1.5162 2.0437 2.2493 H 0 0 0 0 0 0 0.1446 0.8139 5.5138 H 0 0 0 0 0 0 1.5929 0.3552 7.4678 H 0 0 0 0 0 0 3.5985 2.3227 3.3212 H 0 0 0 0 0 0 5.9453 2.1860 7.3938 H 0 0 0 0 0 0 6.2615 0.5485 6.7743 H 0 0 0 0 0 0 -2.6937 2.7804 2.4343 H 0 0 0 0 0 0 -3.6842 4.2990 3.4313 H 0 0 0 0 0 0 -5.8808 5.2856 3.9820 H 0 0 0 0 0 0 -4.2883 5.3193 -0.7226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02637062 > 4_R_18_6_2_5 > 9.61416 > 6.24302e-05 > 1 > 4_R_18_6_2_5 > 4_R_18_6_2_5 > ZINC02637062-2460 $$$$ ZINC02637241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -12.2381 -4.2741 1.9712 C 0 0 0 0 0 0 -10.8347 -4.0083 1.4572 C 0 0 0 0 0 0 -9.8582 -3.5045 2.3410 C 0 0 0 0 0 0 -8.5506 -3.2479 1.8895 C 0 0 0 0 0 0 -8.2029 -3.4875 0.5439 C 0 0 0 0 0 0 -9.1773 -3.9981 -0.3384 C 0 0 0 0 0 0 -10.4910 -4.2578 0.1075 C 0 0 0 0 0 0 -11.5175 -4.8006 -0.8712 C 0 0 0 0 0 0 -6.9576 -3.2661 0.0827 N 0 0 0 0 0 0 -5.9659 -2.3352 0.3711 C 0 0 0 0 0 0 -6.0383 -1.4037 1.3273 N 0 0 0 0 0 0 -4.8954 -0.6191 1.3802 N 0 0 0 0 0 0 -3.9927 -0.9778 0.4604 C 0 0 0 0 0 0 -4.4776 -2.3251 -0.5601 S 0 0 0 0 0 0 -2.4249 -0.2055 0.2299 S 0 0 0 0 0 0 -2.5000 1.0272 1.5787 C 0 0 0 0 0 0 -1.2621 1.9164 1.7097 C 0 0 0 0 0 0 -1.1949 2.7008 2.6522 O 0 0 0 0 0 0 -0.3136 1.7686 0.7679 N 0 0 0 0 0 0 0.9361 2.4288 0.6067 C 0 0 0 0 0 0 1.3099 3.5983 1.3099 C 0 0 0 0 0 0 2.5644 4.1919 1.0776 C 0 0 0 0 0 0 3.4550 3.6328 0.1422 C 0 0 0 0 0 0 3.0938 2.4675 -0.5766 C 0 0 0 0 0 0 1.8347 1.8823 -0.3349 C 0 0 0 0 0 0 3.8969 1.8527 -1.5127 O 0 0 0 0 0 0 5.1754 2.4146 -1.7704 C 0 0 0 0 0 0 -12.9650 -3.6726 1.4252 H 0 0 0 0 0 0 -12.4962 -5.3263 1.8513 H 0 0 0 0 0 0 -12.3281 -4.0267 3.0293 H 0 0 0 0 0 0 -10.1031 -3.3105 3.3748 H 0 0 0 0 0 0 -7.8212 -2.8695 2.5903 H 0 0 0 0 0 0 -8.9232 -4.1881 -1.3706 H 0 0 0 0 0 0 -12.3596 -4.1139 -0.9601 H 0 0 0 0 0 0 -11.0907 -4.9353 -1.8653 H 0 0 0 0 0 0 -11.8918 -5.7675 -0.5346 H 0 0 0 0 0 0 -6.7546 -3.7859 -0.7553 H 0 0 0 0 0 0 -2.6480 0.5113 2.5282 H 0 0 0 0 0 0 -3.3654 1.6737 1.4287 H 0 0 0 0 0 0 -0.5236 1.0422 0.0984 H 0 0 0 0 0 0 0.6528 4.0645 2.0284 H 0 0 0 0 0 0 2.8422 5.0833 1.6207 H 0 0 0 0 0 0 4.4070 4.1189 -0.0062 H 0 0 0 0 0 0 1.5680 0.9936 -0.8875 H 0 0 0 0 0 0 5.0935 3.4315 -2.1565 H 0 0 0 0 0 0 5.7981 2.4163 -0.8747 H 0 0 0 0 0 0 5.6858 1.8162 -2.5249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02637241 > -9.005 > 7.5687e-05 > 1 > ZINC02637241-2461 $$$$ ZINC02638693 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.1559 -4.4078 2.7985 C 0 0 0 0 0 0 3.2100 -4.1797 1.6046 C 0 0 1 0 0 0 2.3306 -4.8181 1.7134 H 0 0 0 0 0 0 2.6806 -2.7350 1.5758 C 0 0 0 0 0 0 2.2246 -2.2378 2.6036 O 0 0 0 0 0 0 2.7343 -2.1048 0.3886 N 0 0 0 0 0 0 2.3268 -0.7918 0.0308 C 0 0 0 0 0 0 2.1245 0.2505 0.9655 C 0 0 0 0 0 0 1.7406 1.5338 0.5314 C 0 0 0 0 0 0 1.5631 1.8026 -0.8461 C 0 0 0 0 0 0 1.7622 0.7608 -1.7754 C 0 0 0 0 0 0 2.1495 -0.5214 -1.3418 C 0 0 0 0 0 0 1.1534 3.0653 -1.3552 N 0 0 0 0 0 0 1.2467 4.2788 -0.7849 C 0 0 0 0 0 0 1.7533 4.5037 0.3103 O 0 0 0 0 0 0 0.6939 5.4393 -1.6009 C 0 0 0 0 0 0 3.9011 -4.4591 0.3816 O 0 0 0 0 0 0 3.9391 -5.7053 -0.1212 C 0 0 0 0 0 0 3.3874 -6.6806 0.3876 O 0 0 0 0 0 0 4.7241 -5.7479 -1.3629 C 0 0 0 0 0 0 4.8810 -6.8886 -2.0610 C 0 0 0 0 0 0 5.6058 -7.0963 -3.2759 C 0 0 0 0 0 0 5.7461 -8.2783 -3.9563 C 0 0 0 0 0 0 6.5347 -8.1489 -5.1377 C 0 0 0 0 0 0 6.9836 -6.8696 -5.3397 C 0 0 0 0 0 0 6.4465 -5.7924 -4.0800 S 0 0 0 0 0 0 5.0344 -3.7652 2.7366 H 0 0 0 0 0 0 3.6550 -4.1951 3.7438 H 0 0 0 0 0 0 4.4971 -5.4421 2.8381 H 0 0 0 0 0 0 3.0994 -2.6843 -0.3515 H 0 0 0 0 0 0 2.2629 0.0954 2.0249 H 0 0 0 0 0 0 1.5827 2.2967 1.2793 H 0 0 0 0 0 0 1.6280 0.9364 -2.8325 H 0 0 0 0 0 0 2.3017 -1.2979 -2.0770 H 0 0 0 0 0 0 0.7812 3.0577 -2.2905 H 0 0 0 0 0 0 -0.3603 5.2815 -1.8283 H 0 0 0 0 0 0 0.7836 6.3712 -1.0416 H 0 0 0 0 0 0 1.2463 5.5496 -2.5338 H 0 0 0 0 0 0 5.1777 -4.8291 -1.7026 H 0 0 0 0 0 0 4.4055 -7.7793 -1.6723 H 0 0 0 0 0 0 5.3164 -9.2219 -3.6518 H 0 0 0 0 0 0 6.7414 -8.9880 -5.7866 H 0 0 0 0 0 0 7.5958 -6.4926 -6.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC02638693 > 2_S_17_4_1_3 > -18.7042 > 7.63784e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02638693-2462 $$$$ ZINC02638695 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.7790 1.4262 2.6208 C 0 0 0 0 0 0 -1.7501 1.4904 1.4790 C 0 0 2 0 0 0 -0.9975 2.2308 1.7591 H 0 0 0 0 0 0 -2.3780 1.9248 0.1353 C 0 0 0 0 0 0 -3.6012 1.9451 0.0051 O 0 0 0 0 0 0 -1.5097 2.2659 -0.8324 N 0 0 0 0 0 0 -1.7506 2.6990 -2.1627 C 0 0 0 0 0 0 -2.9782 3.2455 -2.6036 C 0 0 0 0 0 0 -3.1318 3.6711 -3.9372 C 0 0 0 0 0 0 -2.0604 3.5594 -4.8555 C 0 0 0 0 0 0 -0.8324 3.0305 -4.4061 C 0 0 0 0 0 0 -0.6785 2.6056 -3.0730 C 0 0 0 0 0 0 -2.1264 3.9784 -6.2137 N 0 0 0 0 0 0 -3.1954 4.2992 -6.9632 C 0 0 0 0 0 0 -4.3615 4.2696 -6.5820 O 0 0 0 0 0 0 -2.8953 4.7131 -8.3974 C 0 0 0 0 0 0 -1.1519 0.1957 1.3668 O 0 0 0 0 0 0 0.0615 0.0206 0.8086 C 0 0 0 0 0 0 0.7396 0.9316 0.3262 O 0 0 0 0 0 0 0.4614 -1.3925 0.8365 C 0 0 0 0 0 0 1.6435 -1.8027 0.3385 C 0 0 0 0 0 0 2.1762 -3.1287 0.2880 C 0 0 0 0 0 0 3.3908 -3.5074 -0.2232 C 0 0 0 0 0 0 3.6230 -4.9110 -0.1212 C 0 0 0 0 0 0 2.5815 -5.5808 0.4666 C 0 0 0 0 0 0 1.2889 -4.4997 0.9096 S 0 0 0 0 0 0 -2.3003 1.1701 3.5656 H 0 0 0 0 0 0 -3.2816 2.3851 2.7512 H 0 0 0 0 0 0 -3.5451 0.6761 2.4201 H 0 0 0 0 0 0 -0.5409 2.0910 -0.5888 H 0 0 0 0 0 0 -3.8188 3.3574 -1.9355 H 0 0 0 0 0 0 -4.0849 4.0882 -4.2244 H 0 0 0 0 0 0 0.0060 2.9403 -5.0807 H 0 0 0 0 0 0 0.2719 2.2003 -2.7565 H 0 0 0 0 0 0 -1.2448 4.0089 -6.6981 H 0 0 0 0 0 0 -2.4207 3.8963 -8.9409 H 0 0 0 0 0 0 -3.8181 4.9743 -8.9167 H 0 0 0 0 0 0 -2.2383 5.5825 -8.4171 H 0 0 0 0 0 0 -0.2293 -2.0990 1.2725 H 0 0 0 0 0 0 2.2943 -1.0497 -0.0850 H 0 0 0 0 0 0 4.1140 -2.8355 -0.6622 H 0 0 0 0 0 0 4.5331 -5.3718 -0.4780 H 0 0 0 0 0 0 2.4905 -6.6387 0.6675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC02638695 > 2_R_17_4_1_3 > -21.9204 > 0.000100052 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC02638695-2463 $$$$ ZINC02638697 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.8500 -4.5317 3.4161 C 0 0 0 0 0 0 3.3544 -4.1991 1.9984 C 0 0 1 0 0 0 2.3696 -4.6568 1.8812 H 0 0 0 0 0 0 3.2131 -2.6790 1.7588 C 0 0 0 0 0 0 3.7274 -1.8823 2.5424 O 0 0 0 0 0 0 2.5116 -2.3218 0.6692 N 0 0 0 0 0 0 2.2026 -1.0304 0.1669 C 0 0 0 0 0 0 2.2387 0.1483 0.9477 C 0 0 0 0 0 0 1.8988 1.3911 0.3796 C 0 0 0 0 0 0 1.5156 1.4794 -0.9800 C 0 0 0 0 0 0 1.4627 0.2984 -1.7496 C 0 0 0 0 0 0 1.8020 -0.9441 -1.1817 C 0 0 0 0 0 0 1.1424 2.6911 -1.6257 N 0 0 0 0 0 0 1.3243 3.9640 -1.2330 C 0 0 0 0 0 0 1.8879 4.3113 -0.1997 O 0 0 0 0 0 0 0.7887 5.0298 -2.1792 C 0 0 0 0 0 0 4.2806 -4.7752 1.0727 O 0 0 0 0 0 0 3.9306 -5.0592 -0.1963 C 0 0 0 0 0 0 2.8155 -4.8354 -0.6743 O 0 0 0 0 0 0 5.0512 -5.6544 -0.9365 C 0 0 0 0 0 0 4.9191 -6.0256 -2.2254 C 0 0 0 0 0 0 5.9642 -6.6269 -3.0721 C 0 0 0 0 0 0 7.2801 -6.8613 -2.6071 C 0 0 0 0 0 0 8.2450 -7.4418 -3.4543 C 0 0 0 0 0 0 7.9067 -7.7949 -4.7728 C 0 0 0 0 0 0 6.6019 -7.5671 -5.2447 C 0 0 0 0 0 0 5.6371 -6.9866 -4.3981 C 0 0 0 0 0 0 8.8342 -8.3525 -5.5850 F 0 0 0 0 0 0 3.1900 -4.1059 4.1728 H 0 0 0 0 0 0 3.8876 -5.6089 3.5756 H 0 0 0 0 0 0 4.8505 -4.1329 3.5886 H 0 0 0 0 0 0 2.2525 -3.1035 0.0778 H 0 0 0 0 0 0 2.5167 0.1268 1.9907 H 0 0 0 0 0 0 1.9337 2.2616 1.0170 H 0 0 0 0 0 0 1.1655 0.3326 -2.7872 H 0 0 0 0 0 0 1.7572 -1.8323 -1.7955 H 0 0 0 0 0 0 0.7081 2.5834 -2.5273 H 0 0 0 0 0 0 -0.2838 4.9070 -2.3291 H 0 0 0 0 0 0 0.9611 6.0240 -1.7655 H 0 0 0 0 0 0 1.2915 4.9732 -3.1446 H 0 0 0 0 0 0 5.9803 -5.7794 -0.4030 H 0 0 0 0 0 0 3.9612 -5.8753 -2.7054 H 0 0 0 0 0 0 7.5739 -6.6016 -1.6021 H 0 0 0 0 0 0 9.2483 -7.6180 -3.0959 H 0 0 0 0 0 0 6.3450 -7.8396 -6.2575 H 0 0 0 0 0 0 4.6392 -6.8196 -4.7772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02638697 > 2_S_17_4_1_3 > -21.684 > 9.37175e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02638697-2464 $$$$ ZINC02638699 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.0409 5.5312 3.9795 C 0 0 0 0 0 0 -6.5297 5.4986 2.5290 C 0 0 2 0 0 0 -7.2651 4.9502 1.9362 H 0 0 0 0 0 0 -5.1674 4.7814 2.3936 C 0 0 0 0 0 0 -4.4981 4.5371 3.3971 O 0 0 0 0 0 0 -4.7974 4.4598 1.1419 N 0 0 0 0 0 0 -3.6209 3.8176 0.6735 C 0 0 0 0 0 0 -3.3271 3.9385 -0.6997 C 0 0 0 0 0 0 -2.1867 3.3218 -1.2480 C 0 0 0 0 0 0 -1.3151 2.5681 -0.4262 C 0 0 0 0 0 0 -1.6216 2.4315 0.9439 C 0 0 0 0 0 0 -2.7627 3.0471 1.4921 C 0 0 0 0 0 0 -0.1486 1.9039 -0.8978 N 0 0 0 0 0 0 0.4975 2.0293 -2.0701 C 0 0 0 0 0 0 0.1740 2.7893 -2.9783 O 0 0 0 0 0 0 1.7300 1.1520 -2.2416 C 0 0 0 0 0 0 -6.4379 6.8523 2.0752 O 0 0 0 0 0 0 -6.4662 7.1629 0.7650 C 0 0 0 0 0 0 -6.5510 6.3307 -0.1415 O 0 0 0 0 0 0 -6.3696 8.6142 0.5593 C 0 0 0 0 0 0 -6.3773 9.1466 -0.6787 C 0 0 0 0 0 0 -6.2856 10.5783 -1.0141 C 0 0 0 0 0 0 -6.1700 11.5861 -0.0273 C 0 0 0 0 0 0 -6.0860 12.9431 -0.3977 C 0 0 0 0 0 0 -6.1165 13.3080 -1.7554 C 0 0 0 0 0 0 -6.2307 12.3147 -2.7440 C 0 0 0 0 0 0 -6.3147 10.9580 -2.3741 C 0 0 0 0 0 0 -6.0363 14.6116 -2.1094 F 0 0 0 0 0 0 -8.0257 5.9938 4.0374 H 0 0 0 0 0 0 -7.1215 4.5242 4.3903 H 0 0 0 0 0 0 -6.3670 6.0979 4.6233 H 0 0 0 0 0 0 -5.4182 4.8231 0.4269 H 0 0 0 0 0 0 -3.9727 4.5112 -1.3500 H 0 0 0 0 0 0 -2.0086 3.4403 -2.3059 H 0 0 0 0 0 0 -0.9827 1.8540 1.5954 H 0 0 0 0 0 0 -2.9604 2.9088 2.5443 H 0 0 0 0 0 0 0.2784 1.2694 -0.2433 H 0 0 0 0 0 0 2.4816 1.3958 -1.4910 H 0 0 0 0 0 0 1.4671 0.0981 -2.1519 H 0 0 0 0 0 0 2.1718 1.3081 -3.2264 H 0 0 0 0 0 0 -6.2917 9.2307 1.4409 H 0 0 0 0 0 0 -6.4574 8.4755 -1.5237 H 0 0 0 0 0 0 -6.1429 11.3415 1.0230 H 0 0 0 0 0 0 -5.9976 13.7091 0.3583 H 0 0 0 0 0 0 -6.2533 12.5977 -3.7859 H 0 0 0 0 0 0 -6.4017 10.2080 -3.1470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02638699 > 2_R_17_4_1_3 > -22.5511 > 0.000101149 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC02638699-2465 $$$$ ZINC02639852 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5434 9.8243 0.6917 C 0 0 0 0 0 0 -0.8988 10.2053 0.3263 C 0 0 0 0 0 0 -1.8686 9.3620 1.0307 N 0 0 0 0 0 0 -2.4270 9.7637 2.2036 C 0 0 0 0 0 0 -2.1575 10.8284 2.7606 O 0 0 0 0 0 0 -3.4349 8.8134 2.7950 C 0 0 0 0 0 0 -4.1325 9.1762 3.9696 C 0 0 0 0 0 0 -5.1059 8.3217 4.5147 C 0 0 0 0 0 0 -5.3950 7.1034 3.8788 C 0 0 0 0 0 0 -4.7029 6.7327 2.7101 C 0 0 0 0 0 0 -3.6941 7.5678 2.1581 C 0 0 0 0 0 0 -2.9057 7.2575 0.9222 C 0 0 0 0 0 0 -2.0900 8.1371 0.4285 N 0 0 0 0 0 0 -3.0031 5.9242 0.2495 C 0 0 0 0 0 0 -3.4163 4.8933 0.7871 O 0 0 0 0 0 0 -2.5183 5.9624 -1.0186 O 0 0 0 0 0 0 -2.4676 4.7974 -1.8442 C 0 0 1 0 0 0 -3.3749 4.2033 -1.7158 H 0 0 0 0 0 0 -2.4295 5.2716 -3.3068 C 0 0 0 0 0 0 -1.2533 3.9171 -1.4719 C 0 0 0 0 0 0 -0.2724 3.8740 -2.2130 O 0 0 0 0 0 0 -1.3587 3.2310 -0.3205 N 0 0 0 0 0 0 -0.4287 2.3594 0.3081 C 0 0 0 0 0 0 0.6297 1.7137 -0.3768 C 0 0 0 0 0 0 1.5012 0.8499 0.3151 C 0 0 0 0 0 0 1.3210 0.6167 1.6917 C 0 0 0 0 0 0 0.2648 1.2454 2.3762 C 0 0 0 0 0 0 -0.6075 2.1092 1.6859 C 0 0 0 0 0 0 0.0360 0.9569 4.0612 Cl 0 0 0 0 0 0 1.2574 10.4468 0.1526 H 0 0 0 0 0 0 0.7265 9.9571 1.7585 H 0 0 0 0 0 0 0.7535 8.7841 0.4408 H 0 0 0 0 0 0 -1.0430 10.0986 -0.7500 H 0 0 0 0 0 0 -1.0678 11.2632 0.5373 H 0 0 0 0 0 0 -3.9250 10.1219 4.4517 H 0 0 0 0 0 0 -5.6370 8.6074 5.4118 H 0 0 0 0 0 0 -6.1536 6.4506 4.2865 H 0 0 0 0 0 0 -4.9855 5.7951 2.2604 H 0 0 0 0 0 0 -3.3213 5.8459 -3.5559 H 0 0 0 0 0 0 -1.5618 5.9058 -3.4933 H 0 0 0 0 0 0 -2.3748 4.4261 -3.9934 H 0 0 0 0 0 0 -2.1896 3.4572 0.2145 H 0 0 0 0 0 0 0.7902 1.8610 -1.4348 H 0 0 0 0 0 0 2.3085 0.3646 -0.2139 H 0 0 0 0 0 0 1.9892 -0.0455 2.2227 H 0 0 0 0 0 0 -1.4120 2.5824 2.2301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC02639852 > 17_S_16_20_19_18 > 45.1441 > 8.22259e-05 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC02639852-2466 $$$$ ZINC02641332 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0376 -5.1443 0.2723 C 0 0 0 0 0 0 -1.0390 -3.9766 1.2793 C 0 0 0 0 0 0 -0.4983 -4.4062 2.6536 C 0 0 0 0 0 0 -0.2832 -2.8158 0.7715 N 0 0 0 0 0 0 -0.8069 -1.5589 0.8213 C 0 0 0 0 0 0 -1.9112 -1.2921 1.2972 O 0 0 0 0 0 0 0.0572 -0.4728 0.2351 C 0 0 0 0 0 0 -0.4370 0.8498 0.1640 C 0 0 0 0 0 0 0.3368 1.8723 -0.4107 C 0 0 0 0 0 0 1.6076 1.5733 -0.9278 C 0 0 0 0 0 0 2.1090 0.2596 -0.8589 C 0 0 0 0 0 0 1.3544 -0.7847 -0.2588 C 0 0 0 0 0 0 1.8025 -2.2089 -0.1404 C 0 0 0 0 0 0 0.9975 -3.1110 0.3301 N 0 0 0 0 0 0 3.1836 -2.6319 -0.5346 C 0 0 0 0 0 0 4.1446 -1.8728 -0.6574 O 0 0 0 0 0 0 3.2626 -3.9679 -0.7048 O 0 0 0 0 0 0 4.4938 -4.5579 -1.1064 C 0 0 0 0 0 0 4.3099 -6.0674 -1.2807 C 0 0 0 0 0 0 5.0899 -6.6886 -1.9990 O 0 0 0 0 0 0 3.2952 -6.6289 -0.6018 N 0 0 0 0 0 0 2.8887 -7.9895 -0.5397 C 0 0 0 0 0 0 3.1922 -8.9387 -1.5463 C 0 0 0 0 0 0 2.7373 -10.2668 -1.4325 C 0 0 0 0 0 0 1.9702 -10.6586 -0.3195 C 0 0 0 0 0 0 1.6554 -9.7180 0.6792 C 0 0 0 0 0 0 2.1088 -8.3893 0.5697 C 0 0 0 0 0 0 1.7061 -7.2586 1.8135 Cl 0 0 0 0 0 0 -0.0388 -5.5510 0.1142 H 0 0 0 0 0 0 -1.6685 -5.9610 0.6234 H 0 0 0 0 0 0 -1.4239 -4.8245 -0.6958 H 0 0 0 0 0 0 -2.0885 -3.7094 1.4190 H 0 0 0 0 0 0 -1.0561 -5.2557 3.0480 H 0 0 0 0 0 0 0.5516 -4.6935 2.6016 H 0 0 0 0 0 0 -0.5829 -3.5939 3.3762 H 0 0 0 0 0 0 -1.4217 1.0812 0.5470 H 0 0 0 0 0 0 -0.0492 2.8805 -0.4633 H 0 0 0 0 0 0 2.2013 2.3534 -1.3826 H 0 0 0 0 0 0 3.0831 0.0950 -1.2893 H 0 0 0 0 0 0 4.8344 -4.1287 -2.0507 H 0 0 0 0 0 0 5.2681 -4.3794 -0.3585 H 0 0 0 0 0 0 2.7877 -5.9930 -0.0014 H 0 0 0 0 0 0 3.7670 -8.6678 -2.4195 H 0 0 0 0 0 0 2.9773 -10.9844 -2.2043 H 0 0 0 0 0 0 1.6219 -11.6779 -0.2331 H 0 0 0 0 0 0 1.0649 -10.0147 1.5335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC02641332 > 40.6005 > 0.000112377 > 1 > ZINC02641332-2467 $$$$ ZINC02641342 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.2713 -5.8251 0.1202 C 0 0 0 0 0 0 -1.4849 -4.5754 -0.3034 C 0 0 0 0 0 0 -2.2953 -3.7424 -1.3118 C 0 0 0 0 0 0 -1.0529 -3.7522 0.9335 C 0 0 0 0 0 0 -0.2393 -2.5789 0.5868 N 0 0 0 0 0 0 -0.7126 -1.3166 0.7631 C 0 0 0 0 0 0 -1.8429 -1.0586 1.1785 O 0 0 0 0 0 0 0.2557 -0.2126 0.4286 C 0 0 0 0 0 0 -0.1156 1.1316 0.6609 C 0 0 0 0 0 0 0.7819 2.1781 0.3912 C 0 0 0 0 0 0 2.0619 1.8826 -0.1035 C 0 0 0 0 0 0 2.4393 0.5473 -0.3407 C 0 0 0 0 0 0 1.5399 -0.5272 -0.0993 C 0 0 0 0 0 0 1.8459 -1.9789 -0.3237 C 0 0 0 0 0 0 0.9940 -2.8878 0.0422 N 0 0 0 0 0 0 3.1052 -2.4287 -1.0055 C 0 0 0 0 0 0 3.9216 -1.6877 -1.5511 O 0 0 0 0 0 0 3.2208 -3.7731 -0.9934 O 0 0 0 0 0 0 4.3015 -4.4036 -1.6743 C 0 0 0 0 0 0 4.1045 -5.9230 -1.6685 C 0 0 0 0 0 0 4.8912 -6.6323 -2.2912 O 0 0 0 0 0 0 3.0654 -6.3887 -0.9552 N 0 0 0 0 0 0 2.6238 -7.7219 -0.7406 C 0 0 0 0 0 0 2.9777 -8.8083 -1.5775 C 0 0 0 0 0 0 2.4813 -10.0998 -1.3137 C 0 0 0 0 0 0 1.6236 -10.3182 -0.2194 C 0 0 0 0 0 0 1.2601 -9.2412 0.6107 C 0 0 0 0 0 0 1.7550 -7.9487 0.3513 C 0 0 0 0 0 0 1.2922 -6.6455 1.3886 Cl 0 0 0 0 0 0 -3.1993 -5.5581 0.6271 H 0 0 0 0 0 0 -2.5290 -6.4403 -0.7424 H 0 0 0 0 0 0 -1.6886 -6.4467 0.8008 H 0 0 0 0 0 0 -0.5846 -4.9238 -0.8119 H 0 0 0 0 0 0 -1.7081 -2.9146 -1.7101 H 0 0 0 0 0 0 -2.6126 -4.3483 -2.1608 H 0 0 0 0 0 0 -3.1889 -3.3209 -0.8497 H 0 0 0 0 0 0 -0.4659 -4.3773 1.6068 H 0 0 0 0 0 0 -1.9376 -3.4768 1.5109 H 0 0 0 0 0 0 -1.0954 1.3619 1.0569 H 0 0 0 0 0 0 0.4914 3.2031 0.5740 H 0 0 0 0 0 0 2.7611 2.6828 -0.3002 H 0 0 0 0 0 0 3.4417 0.3960 -0.7041 H 0 0 0 0 0 0 4.3587 -4.0649 -2.7106 H 0 0 0 0 0 0 5.2488 -4.1618 -1.1897 H 0 0 0 0 0 0 2.5606 -5.6744 -0.4463 H 0 0 0 0 0 0 3.6229 -8.6739 -2.4329 H 0 0 0 0 0 0 2.7592 -10.9231 -1.9565 H 0 0 0 0 0 0 1.2435 -11.3097 -0.0184 H 0 0 0 0 0 0 0.6004 -9.4048 1.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02641342 > 41.2367 > 9.1373e-05 > 1 > ZINC02641342-2468 $$$$ ZINC02641931 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.8874 0.7462 -1.1919 C 0 0 0 0 0 0 -0.6106 0.9610 -0.3543 C 0 0 0 0 0 0 0.2848 -0.2892 -0.4142 C 0 0 0 0 0 0 -0.8959 1.4197 1.1044 C 0 0 1 0 0 0 0.0551 1.4667 1.6403 H 0 0 0 0 0 0 -1.5119 2.8227 1.2193 C 0 0 0 0 0 0 -2.7178 2.9337 1.4539 O 0 0 0 0 0 0 -0.6613 3.8482 1.0536 N 0 0 0 0 0 0 -0.8906 5.1898 1.0631 C 0 0 0 0 0 0 0.0837 6.1706 1.0007 C 0 0 0 0 0 0 -0.4568 7.4968 0.9727 C 0 0 0 0 0 0 -1.8221 7.5274 1.0482 C 0 0 0 0 0 0 -2.4851 5.9257 1.1335 S 0 0 0 0 0 0 1.5504 5.8758 0.9261 C 0 0 0 0 0 0 2.0036 4.8143 0.5080 O 0 0 0 0 0 0 2.3524 6.8095 1.4240 N 0 0 0 0 0 0 -1.7676 0.4806 1.7982 N 0 0 0 0 0 0 -1.3913 -0.5024 2.6181 C 0 0 0 0 0 0 -0.2165 -0.8138 2.8033 O 0 0 0 0 0 0 -2.5129 -1.2601 3.2682 C 0 0 0 0 0 0 -3.7207 -0.6172 3.6253 C 0 0 0 0 0 0 -4.7588 -1.3395 4.2473 C 0 0 0 0 0 0 -4.6039 -2.7188 4.5324 C 0 0 0 0 0 0 -3.3925 -3.3498 4.1886 C 0 0 0 0 0 0 -2.3538 -2.6293 3.5676 C 0 0 0 0 0 0 -5.5650 -3.5000 5.1357 O 0 0 0 0 0 0 -6.7942 -2.8886 5.4978 C 0 0 0 0 0 0 -1.6403 0.4994 -2.2248 H 0 0 0 0 0 0 -2.4942 -0.0696 -0.7978 H 0 0 0 0 0 0 -2.5103 1.6410 -1.2147 H 0 0 0 0 0 0 -0.0467 1.7619 -0.8362 H 0 0 0 0 0 0 0.5816 -0.5133 -1.4390 H 0 0 0 0 0 0 1.1965 -0.1520 0.1685 H 0 0 0 0 0 0 -0.2250 -1.1694 -0.0217 H 0 0 0 0 0 0 0.3043 3.5925 0.8836 H 0 0 0 0 0 0 0.1647 8.3763 0.8925 H 0 0 0 0 0 0 -2.4847 8.3813 1.0489 H 0 0 0 0 0 0 1.9655 7.6425 1.8337 H 0 0 0 0 0 0 3.3434 6.6292 1.4214 H 0 0 0 0 0 0 -2.7506 0.7004 1.7335 H 0 0 0 0 0 0 -3.8597 0.4377 3.4355 H 0 0 0 0 0 0 -5.6636 -0.8089 4.5003 H 0 0 0 0 0 0 -3.2586 -4.3990 4.4075 H 0 0 0 0 0 0 -1.4288 -3.1301 3.3178 H 0 0 0 0 0 0 -6.6426 -2.0883 6.2234 H 0 0 0 0 0 0 -7.3148 -2.4926 4.6248 H 0 0 0 0 0 0 -7.4437 -3.6325 5.9590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02641931 > 4_S_17_6_2_5 > -28.8082 > 6.98544e-05 > 1 > 4_S_17_6_2_5 > 4_S_17_6_2_5 > ZINC02641931-2469 $$$$ ZINC02641932 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.9600 2.9758 0.9243 C 0 0 0 0 0 0 -1.1464 1.4919 1.2873 C 0 0 0 0 0 0 -2.6114 1.2169 1.6823 C 0 0 0 0 0 0 -0.1167 1.0041 2.3463 C 0 0 2 0 0 0 0.8799 1.3120 2.0213 H 0 0 0 0 0 0 -0.0513 -0.5222 2.5114 C 0 0 0 0 0 0 -0.5896 -1.0459 3.4898 O 0 0 0 0 0 0 0.6107 -1.1847 1.5493 N 0 0 0 0 0 0 0.8198 -2.5199 1.3869 C 0 0 0 0 0 0 1.6234 -3.0938 0.4175 C 0 0 0 0 0 0 1.6091 -4.5258 0.4532 C 0 0 0 0 0 0 0.8335 -5.0352 1.4580 C 0 0 0 0 0 0 0.0796 -3.7699 2.3762 S 0 0 0 0 0 0 2.3946 -2.3015 -0.5930 C 0 0 0 0 0 0 2.0902 -1.1609 -0.9292 O 0 0 0 0 0 0 3.4981 -2.8763 -1.0565 N 0 0 0 0 0 0 -0.3757 1.5936 3.6534 N 0 0 0 0 0 0 0.2158 2.6693 4.1759 C 0 0 0 0 0 0 0.9971 3.3814 3.5481 O 0 0 0 0 0 0 -0.1830 2.9996 5.5854 C 0 0 0 0 0 0 -0.4953 1.9815 6.5158 C 0 0 0 0 0 0 -0.8547 2.3073 7.8390 C 0 0 0 0 0 0 -0.8995 3.6598 8.2592 C 0 0 0 0 0 0 -0.5721 4.6684 7.3321 C 0 0 0 0 0 0 -0.2120 4.3445 6.0096 C 0 0 0 0 0 0 -1.2405 4.0675 9.5302 O 0 0 0 0 0 0 -1.5703 3.0714 10.4867 C 0 0 0 0 0 0 0.0704 3.1868 0.6360 H 0 0 0 0 0 0 -1.2060 3.6296 1.7614 H 0 0 0 0 0 0 -1.5990 3.2608 0.0883 H 0 0 0 0 0 0 -0.9541 0.9288 0.3721 H 0 0 0 0 0 0 -3.2929 1.5054 0.8815 H 0 0 0 0 0 0 -2.7828 0.1593 1.8858 H 0 0 0 0 0 0 -2.8994 1.7763 2.5729 H 0 0 0 0 0 0 1.0125 -0.6090 0.8188 H 0 0 0 0 0 0 2.1566 -5.1304 -0.2545 H 0 0 0 0 0 0 0.6447 -6.0679 1.7151 H 0 0 0 0 0 0 3.7786 -3.7802 -0.7162 H 0 0 0 0 0 0 4.0597 -2.3573 -1.7121 H 0 0 0 0 0 0 -0.9724 1.0385 4.2488 H 0 0 0 0 0 0 -0.4525 0.9406 6.2277 H 0 0 0 0 0 0 -1.0869 1.4984 8.5143 H 0 0 0 0 0 0 -0.5947 5.7030 7.6418 H 0 0 0 0 0 0 0.0427 5.1327 5.3148 H 0 0 0 0 0 0 -2.4403 2.4919 10.1750 H 0 0 0 0 0 0 -0.7312 2.3977 10.6658 H 0 0 0 0 0 0 -1.8160 3.5503 11.4344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02641932 > 4_R_17_6_2_5 > -28.8082 > 5.06962e-05 > 1 > 4_R_17_6_2_5 > 4_R_17_6_2_5 > ZINC02641932-2470 $$$$ ZINC02643081 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4112 -0.4074 -5.1243 C 0 0 0 0 0 0 6.9138 0.1323 -3.9246 C 0 0 0 0 0 0 6.1582 0.0414 -2.7394 C 0 0 0 0 0 0 4.8973 -0.5910 -2.7505 C 0 0 0 0 0 0 4.3952 -1.1284 -3.9543 C 0 0 0 0 0 0 5.1517 -1.0372 -5.1389 C 0 0 0 0 0 0 4.0813 -0.6835 -1.4765 C 0 0 0 0 0 0 3.1770 0.5441 -1.2863 C 0 0 0 0 0 0 2.3549 0.5026 0.0170 C 0 0 1 0 0 0 2.9978 0.4645 0.8975 H 0 0 0 0 0 0 1.3935 1.6712 0.1447 C 0 0 0 0 0 0 1.7218 2.8536 0.0588 O 0 0 0 0 0 0 0.1624 1.1894 0.3173 N 0 0 0 0 0 0 0.1424 -0.1446 0.2134 C 0 0 0 0 0 0 -0.8528 -0.8618 0.2396 O 0 0 0 0 0 0 1.3918 -0.5824 0.0440 N 0 0 0 0 0 0 -1.0409 2.0185 0.3958 C 0 0 0 0 0 0 -1.4346 2.2771 1.8533 C 0 0 0 0 0 0 -0.6885 1.9249 2.7668 O 0 0 0 0 0 0 -2.6208 2.8826 2.0332 N 0 0 0 0 0 0 -3.2583 3.2633 3.2473 C 0 0 0 0 0 0 -2.5632 3.4769 4.4633 C 0 0 0 0 0 0 -3.2596 3.8729 5.6221 C 0 0 0 0 0 0 -4.6529 4.0678 5.5778 C 0 0 0 0 0 0 -5.3488 3.8705 4.3715 C 0 0 0 0 0 0 -4.6541 3.4748 3.2121 C 0 0 0 0 0 0 -7.2304 4.1419 4.3033 Br 0 0 0 0 0 0 6.9910 -0.3370 -6.0333 H 0 0 0 0 0 0 7.8791 0.6174 -3.9135 H 0 0 0 0 0 0 6.5498 0.4612 -1.8240 H 0 0 0 0 0 0 3.4286 -1.6107 -3.9753 H 0 0 0 0 0 0 4.7653 -1.4497 -6.0596 H 0 0 0 0 0 0 4.7580 -0.7868 -0.6271 H 0 0 0 0 0 0 3.4856 -1.5965 -1.5055 H 0 0 0 0 0 0 2.5122 0.6446 -2.1461 H 0 0 0 0 0 0 3.7965 1.4430 -1.2831 H 0 0 0 0 0 0 1.6263 -1.5581 -0.0390 H 0 0 0 0 0 0 -0.8804 2.9761 -0.1022 H 0 0 0 0 0 0 -1.8685 1.5321 -0.1233 H 0 0 0 0 0 0 -3.1533 3.0391 1.1927 H 0 0 0 0 0 0 -1.4924 3.3499 4.5303 H 0 0 0 0 0 0 -2.7208 4.0292 6.5453 H 0 0 0 0 0 0 -5.1886 4.3715 6.4654 H 0 0 0 0 0 0 -5.2115 3.3290 2.2989 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02643081 > 9_S_16_11_8_10 > -32.262 > 4.69716e-05 > 1 > 9_S_16_11_8_10 > 9_S_16_11_8_10 > ZINC02643081-2471 $$$$ ZINC02643083 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.4888 11.9819 5.6535 C 0 0 0 0 0 0 -0.4035 11.8814 4.7646 C 0 0 0 0 0 0 -0.5633 11.2184 3.5335 C 0 0 0 0 0 0 -1.8062 10.6516 3.1797 C 0 0 0 0 0 0 -2.8992 10.7556 4.0759 C 0 0 0 0 0 0 -2.7319 11.4191 5.3095 C 0 0 0 0 0 0 -4.2515 10.1508 3.7469 C 0 0 0 0 0 0 -4.4681 9.9692 2.2392 C 0 0 0 0 0 0 -3.2843 9.2673 1.5400 C 0 0 1 0 0 0 -1.9232 9.9510 1.8309 C 0 0 0 0 0 0 -3.2302 7.7642 1.8243 C 0 0 0 0 0 0 -3.1507 7.2599 2.9440 O 0 0 0 0 0 0 -3.3201 7.1042 0.6693 N 0 0 0 0 0 0 -3.5379 7.9374 -0.3520 C 0 0 0 0 0 0 -3.7521 7.6237 -1.5188 O 0 0 0 0 0 0 -3.5176 9.1890 0.1074 N 0 0 0 0 0 0 -3.3670 5.6456 0.5601 C 0 0 0 0 0 0 -1.9669 5.0700 0.3244 C 0 0 0 0 0 0 -1.0069 5.8257 0.1751 O 0 0 0 0 0 0 -1.8960 3.7307 0.2969 N 0 0 0 0 0 0 -0.7857 2.8647 0.1060 C 0 0 0 0 0 0 0.5429 3.3015 -0.1175 C 0 0 0 0 0 0 1.5760 2.3637 -0.2960 C 0 0 0 0 0 0 1.2915 0.9878 -0.2532 C 0 0 0 0 0 0 -0.0268 0.5480 -0.0319 C 0 0 0 0 0 0 -1.0781 1.4821 0.1498 C 0 0 0 0 0 0 -2.4000 1.1387 0.3718 O 0 0 0 0 0 0 -2.7839 -0.1650 0.4340 C 0 0 0 0 0 0 -2.5407 -0.8140 -0.7314 F 0 0 0 0 0 0 -2.1696 -0.8195 1.4504 F 0 0 0 0 0 0 -1.3674 12.4870 6.6006 H 0 0 0 0 0 0 0.5525 12.3101 5.0276 H 0 0 0 0 0 0 0.2776 11.1446 2.8589 H 0 0 0 0 0 0 -3.5581 11.4955 6.0015 H 0 0 0 0 0 0 -5.0414 10.7825 4.1548 H 0 0 0 0 0 0 -4.3281 9.1935 4.2637 H 0 0 0 0 0 0 -4.6056 10.9542 1.7918 H 0 0 0 0 0 0 -5.3990 9.4255 2.0708 H 0 0 0 0 0 0 -1.1037 9.2339 1.7447 H 0 0 0 0 0 0 -1.7289 10.7109 1.0733 H 0 0 0 0 0 0 -3.6522 9.9909 -0.4865 H 0 0 0 0 0 0 -4.0180 5.3448 -0.2624 H 0 0 0 0 0 0 -3.7881 5.2085 1.4670 H 0 0 0 0 0 0 -2.7619 3.2330 0.4384 H 0 0 0 0 0 0 0.8007 4.3483 -0.1572 H 0 0 0 0 0 0 2.5876 2.7039 -0.4658 H 0 0 0 0 0 0 2.0852 0.2674 -0.3902 H 0 0 0 0 0 0 -0.2055 -0.5160 -0.0059 H 0 0 0 0 0 0 -3.8568 -0.2043 0.6164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC02643083 > 9_R_16_11_10_8 > -44.9872 > 0.000104187 > 1 > 9_R_16_11_10_8 > 9_R_16_11_10_8 > ZINC02643083-2472 $$$$ ZINC02643084 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.1376 4.6590 -2.8415 C 0 0 0 0 0 0 -2.2821 5.4808 -1.7089 C 0 0 0 0 0 0 -1.8415 5.0280 -0.4513 C 0 0 0 0 0 0 -1.2559 3.7517 -0.3164 C 0 0 0 0 0 0 -1.1078 2.9234 -1.4590 C 0 0 0 0 0 0 -1.5530 3.3849 -2.7154 C 0 0 0 0 0 0 -0.4998 1.5301 -1.3664 C 0 0 0 0 0 0 0.2195 1.2545 -0.0370 C 0 0 0 0 0 0 -0.5786 1.7820 1.1695 C 0 0 2 0 0 0 -0.7789 3.3056 1.0597 C 0 0 0 0 0 0 0.0492 1.3866 2.4981 C 0 0 0 0 0 0 1.2059 1.6490 2.8266 O 0 0 0 0 0 0 -0.8455 0.6890 3.1992 N 0 0 0 0 0 0 -1.9604 0.4723 2.4914 C 0 0 0 0 0 0 -2.9258 -0.1991 2.8424 O 0 0 0 0 0 0 -1.8477 1.0910 1.3152 N 0 0 0 0 0 0 -0.5756 0.0809 4.5024 C 0 0 0 0 0 0 -1.0512 0.9918 5.6386 C 0 0 0 0 0 0 -1.4234 2.1389 5.3929 O 0 0 0 0 0 0 -1.0191 0.4449 6.8631 N 0 0 0 0 0 0 -1.3808 0.9821 8.1279 C 0 0 0 0 0 0 -1.8373 2.3066 8.3357 C 0 0 0 0 0 0 -2.1701 2.7460 9.6298 C 0 0 0 0 0 0 -2.0493 1.8700 10.7224 C 0 0 0 0 0 0 -1.5948 0.5533 10.5221 C 0 0 0 0 0 0 -1.2558 0.0968 9.2231 C 0 0 0 0 0 0 -0.8007 -1.1780 8.9359 O 0 0 0 0 0 0 -0.6513 -2.1064 9.9192 C 0 0 0 0 0 0 0.2571 -1.7117 10.8454 F 0 0 0 0 0 0 -1.8294 -2.3798 10.5322 F 0 0 0 0 0 0 -2.4754 5.0058 -3.8072 H 0 0 0 0 0 0 -2.7295 6.4595 -1.8043 H 0 0 0 0 0 0 -1.9533 5.6683 0.4120 H 0 0 0 0 0 0 -1.4491 2.7604 -3.5910 H 0 0 0 0 0 0 0.1913 1.3793 -2.1966 H 0 0 0 0 0 0 -1.3064 0.8088 -1.5015 H 0 0 0 0 0 0 0.4411 0.1906 0.0602 H 0 0 0 0 0 0 1.1862 1.7614 -0.0546 H 0 0 0 0 0 0 0.1663 3.8152 1.2562 H 0 0 0 0 0 0 -1.4760 3.6567 1.8229 H 0 0 0 0 0 0 -2.5805 1.1198 0.6244 H 0 0 0 0 0 0 -1.0757 -0.8861 4.5786 H 0 0 0 0 0 0 0.4920 -0.1089 4.6245 H 0 0 0 0 0 0 -0.7004 -0.5105 6.9194 H 0 0 0 0 0 0 -1.9417 3.0086 7.5232 H 0 0 0 0 0 0 -2.5183 3.7579 9.7812 H 0 0 0 0 0 0 -2.3051 2.2075 11.7165 H 0 0 0 0 0 0 -1.5148 -0.0891 11.3857 H 0 0 0 0 0 0 -0.2883 -3.0313 9.4734 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC02643084 > 9_S_16_11_10_8 > -43.9504 > 9.65605e-05 > 1 > 9_S_16_11_10_8 > 9_S_16_11_10_8 > ZINC02643084-2473 $$$$ ZINC02643297 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.2804 0.6448 -0.8799 C 0 0 0 0 0 0 -5.8628 0.5711 -0.3515 C 0 0 0 0 0 0 -5.1439 -0.6391 -0.4193 C 0 0 0 0 0 0 -3.8264 -0.7089 0.0726 C 0 0 0 0 0 0 -3.2126 0.4319 0.6341 C 0 0 0 0 0 0 -3.9389 1.6386 0.7087 C 0 0 0 0 0 0 -5.2567 1.7093 0.2169 C 0 0 0 0 0 0 -1.9597 0.3942 1.1248 N 0 0 0 0 0 0 -0.8017 -0.2937 0.7796 C 0 0 0 0 0 0 -0.7120 -1.2147 -0.1850 N 0 0 0 0 0 0 0.5708 -1.7309 -0.2966 N 0 0 0 0 0 0 1.4182 -1.1753 0.5767 C 0 0 0 0 0 0 0.6964 0.0282 1.6360 S 0 0 0 0 0 0 3.1286 -1.5805 0.7308 S 0 0 0 0 0 0 3.4580 -2.3106 -0.9199 C 0 0 1 0 0 0 2.6496 -3.0043 -1.1526 H 0 0 0 0 0 0 3.4958 -1.2188 -2.0057 C 0 0 0 0 0 0 4.7304 -3.1740 -0.9714 C 0 0 0 0 0 0 5.0683 -3.6767 -2.0407 O 0 0 0 0 0 0 5.3950 -3.3309 0.1870 N 0 0 0 0 0 0 6.5805 -4.0574 0.4846 C 0 0 0 0 0 0 6.9248 -4.1871 1.8473 C 0 0 0 0 0 0 8.0869 -4.8829 2.2318 C 0 0 0 0 0 0 8.9234 -5.4568 1.2545 C 0 0 0 0 0 0 8.5922 -5.3247 -0.1084 C 0 0 0 0 0 0 7.4301 -4.6290 -0.4937 C 0 0 0 0 0 0 10.1754 -6.2041 1.6646 C 0 0 0 0 0 0 -7.9889 0.3818 -0.0942 H 0 0 0 0 0 0 -7.5140 1.6500 -1.2320 H 0 0 0 0 0 0 -7.4206 -0.0436 -1.7139 H 0 0 0 0 0 0 -5.5970 -1.5213 -0.8474 H 0 0 0 0 0 0 -3.2980 -1.6492 0.0159 H 0 0 0 0 0 0 -3.4940 2.5247 1.1365 H 0 0 0 0 0 0 -5.7987 2.6417 0.2779 H 0 0 0 0 0 0 -1.7762 1.1320 1.7853 H 0 0 0 0 0 0 2.5512 -0.6791 -2.0646 H 0 0 0 0 0 0 4.2858 -0.4936 -1.8093 H 0 0 0 0 0 0 3.6791 -1.6465 -2.9926 H 0 0 0 0 0 0 4.9530 -2.8616 0.9639 H 0 0 0 0 0 0 6.2978 -3.7560 2.6139 H 0 0 0 0 0 0 8.3325 -4.9732 3.2800 H 0 0 0 0 0 0 9.2280 -5.7544 -0.8689 H 0 0 0 0 0 0 7.2190 -4.5458 -1.5486 H 0 0 0 0 0 0 10.0553 -6.6566 2.6493 H 0 0 0 0 0 0 10.4026 -7.0003 0.9550 H 0 0 0 0 0 0 11.0255 -5.5224 1.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02643297 > 15_S_14_18_17_16 > -11.6257 > 0.000101209 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC02643297-2474 $$$$ ZINC02643298 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2424 -3.5265 -9.1773 C 0 0 0 0 0 0 4.8667 -2.9827 -7.8145 C 0 0 0 0 0 0 4.0610 -1.8313 -7.7091 C 0 0 0 0 0 0 3.7074 -1.3276 -6.4426 C 0 0 0 0 0 0 4.1504 -1.9740 -5.2682 C 0 0 0 0 0 0 4.9609 -3.1231 -5.3780 C 0 0 0 0 0 0 5.3150 -3.6275 -6.6444 C 0 0 0 0 0 0 3.8409 -1.5098 -4.0431 N 0 0 0 0 0 0 2.7360 -0.8639 -3.4995 C 0 0 0 0 0 0 1.6575 -0.4739 -4.1861 N 0 0 0 0 0 0 0.7176 0.1448 -3.3748 N 0 0 0 0 0 0 1.1149 0.2117 -2.0992 C 0 0 0 0 0 0 2.6879 -0.5068 -1.7815 S 0 0 0 0 0 0 0.1823 0.9235 -0.7815 S 0 0 0 0 0 0 -0.9331 2.0403 -1.7168 C 0 0 2 0 0 0 -1.3351 1.4879 -2.5665 H 0 0 0 0 0 0 -0.1618 3.2640 -2.2471 C 0 0 0 0 0 0 -2.1759 2.4770 -0.9210 C 0 0 0 0 0 0 -2.9240 3.3293 -1.3954 O 0 0 0 0 0 0 -2.3608 1.8862 0.2725 N 0 0 0 0 0 0 -3.3904 2.0619 1.2365 C 0 0 0 0 0 0 -3.1589 1.5380 2.5263 C 0 0 0 0 0 0 -4.1344 1.6569 3.5348 C 0 0 0 0 0 0 -5.3597 2.2960 3.2618 C 0 0 0 0 0 0 -5.6018 2.8150 1.9746 C 0 0 0 0 0 0 -4.6267 2.6966 0.9656 C 0 0 0 0 0 0 -6.4095 2.4290 4.3456 C 0 0 0 0 0 0 5.3170 -2.7223 -9.9100 H 0 0 0 0 0 0 6.2043 -4.0387 -9.1420 H 0 0 0 0 0 0 4.4878 -4.2347 -9.5203 H 0 0 0 0 0 0 3.7089 -1.3268 -8.5970 H 0 0 0 0 0 0 3.0958 -0.4392 -6.3873 H 0 0 0 0 0 0 5.3140 -3.6355 -4.4955 H 0 0 0 0 0 0 5.9307 -4.5125 -6.7120 H 0 0 0 0 0 0 4.4770 -1.8308 -3.3313 H 0 0 0 0 0 0 0.6564 2.9690 -2.9032 H 0 0 0 0 0 0 -0.8109 3.9228 -2.8260 H 0 0 0 0 0 0 0.2577 3.8509 -1.4296 H 0 0 0 0 0 0 -1.6135 1.2563 0.5253 H 0 0 0 0 0 0 -2.2267 1.0438 2.7574 H 0 0 0 0 0 0 -3.9366 1.2557 4.5182 H 0 0 0 0 0 0 -6.5375 3.3064 1.7508 H 0 0 0 0 0 0 -4.8557 3.0966 -0.0105 H 0 0 0 0 0 0 -7.4127 2.4139 3.9186 H 0 0 0 0 0 0 -6.3373 1.6104 5.0622 H 0 0 0 0 0 0 -6.2785 3.3689 4.8821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02643298 > 15_R_14_18_17_16 > -11.657 > 0.000100259 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC02643298-2475 $$$$ ZINC02643465 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.8588 1.5126 1.4080 C 0 0 0 0 0 0 1.4907 1.7579 0.7976 C 0 0 0 0 0 0 0.6283 0.6655 0.5714 C 0 0 0 0 0 0 -0.6456 0.8658 0.0086 C 0 0 0 0 0 0 -1.0766 2.1648 -0.3315 C 0 0 0 0 0 0 -0.2115 3.2566 -0.1122 C 0 0 0 0 0 0 1.0677 3.0632 0.4521 C 0 0 0 0 0 0 1.9710 4.2622 0.6816 C 0 0 0 0 0 0 -2.2834 2.3897 -0.8841 N 0 0 0 0 0 0 -3.5373 1.8041 -0.7505 C 0 0 0 0 0 0 -3.8090 0.7269 -0.0071 N 0 0 0 0 0 0 -5.1484 0.3717 -0.0720 N 0 0 0 0 0 0 -5.8544 1.1989 -0.8508 C 0 0 0 0 0 0 -4.9166 2.4861 -1.5956 S 0 0 0 0 0 0 -7.5836 1.0599 -1.1730 S 0 0 0 0 0 0 -8.1256 0.0910 0.2877 C 0 0 1 0 0 0 -7.4280 -0.7352 0.4277 H 0 0 0 0 0 0 -8.1138 0.9639 1.5571 C 0 0 0 0 0 0 -9.4933 -0.5891 0.1001 C 0 0 0 0 0 0 -10.0288 -1.1398 1.0594 O 0 0 0 0 0 0 -10.0293 -0.5280 -1.1314 N 0 0 0 0 0 0 -11.2573 -1.0485 -1.6243 C 0 0 0 0 0 0 -11.7094 -0.5473 -2.8741 C 0 0 0 0 0 0 -12.9102 -1.0123 -3.4562 C 0 0 0 0 0 0 -13.6375 -1.9902 -2.7625 C 0 0 0 0 0 0 -13.2043 -2.4909 -1.5534 C 0 0 0 0 0 0 -12.0155 -2.0464 -0.9526 C 0 0 0 0 0 0 -14.0845 -3.4231 -1.1074 O 0 0 0 0 0 0 -15.0977 -3.4908 -2.0773 C 0 0 0 0 0 0 -14.8034 -2.5888 -3.1133 O 0 0 0 0 0 0 3.6450 1.8453 0.7302 H 0 0 0 0 0 0 2.9590 2.0526 2.3497 H 0 0 0 0 0 0 3.0197 0.4538 1.6120 H 0 0 0 0 0 0 0.9363 -0.3376 0.8274 H 0 0 0 0 0 0 -1.2821 0.0098 -0.1603 H 0 0 0 0 0 0 -0.5286 4.2560 -0.3703 H 0 0 0 0 0 0 2.8997 4.1531 0.1214 H 0 0 0 0 0 0 1.4948 5.1892 0.3616 H 0 0 0 0 0 0 2.2132 4.3597 1.7400 H 0 0 0 0 0 0 -2.3262 3.2632 -1.3832 H 0 0 0 0 0 0 -8.8018 1.8047 1.4648 H 0 0 0 0 0 0 -8.4108 0.3905 2.4366 H 0 0 0 0 0 0 -7.1206 1.3631 1.7602 H 0 0 0 0 0 0 -9.4795 0.0197 -1.7777 H 0 0 0 0 0 0 -11.1385 0.2057 -3.3974 H 0 0 0 0 0 0 -13.2602 -0.6314 -4.4040 H 0 0 0 0 0 0 -11.7119 -2.4765 -0.0105 H 0 0 0 0 0 0 -16.0546 -3.2288 -1.6242 H 0 0 0 0 0 0 -15.1532 -4.5038 -2.4776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02643465 > 16_S_15_19_18_17 > 1.34589 > 0.000102217 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC02643465-2476 $$$$ ZINC02643466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.5510 -3.6934 0.5240 C 0 0 0 0 0 0 -3.7987 -2.4203 0.8670 C 0 0 0 0 0 0 -2.4779 -2.5051 1.3534 C 0 0 0 0 0 0 -1.7596 -1.3387 1.6759 C 0 0 0 0 0 0 -2.3512 -0.0706 1.5120 C 0 0 0 0 0 0 -3.6761 0.0147 1.0328 C 0 0 0 0 0 0 -4.4021 -1.1506 0.7065 C 0 0 0 0 0 0 -5.8228 -1.0196 0.1869 C 0 0 0 0 0 0 -1.6429 1.0261 1.8414 N 0 0 0 0 0 0 -1.5825 2.3263 1.3526 C 0 0 0 0 0 0 -2.3597 2.8226 0.3847 N 0 0 0 0 0 0 -2.0708 4.1517 0.1126 N 0 0 0 0 0 0 -1.0734 4.6190 0.8718 C 0 0 0 0 0 0 -0.4125 3.4561 2.0131 S 0 0 0 0 0 0 -0.4330 6.2621 0.8092 S 0 0 0 0 0 0 -0.9848 6.7824 -0.8614 C 0 0 2 0 0 0 -2.0285 6.4906 -0.9816 H 0 0 0 0 0 0 -0.1520 6.0895 -1.9562 C 0 0 0 0 0 0 -0.9874 8.3074 -1.0636 C 0 0 0 0 0 0 -1.3119 8.7658 -2.1567 O 0 0 0 0 0 0 -0.6379 9.0544 -0.0015 N 0 0 0 0 0 0 -0.5480 10.4663 0.1456 C 0 0 0 0 0 0 -0.5597 11.3797 -0.9488 C 0 0 0 0 0 0 -0.4537 12.7727 -0.7329 C 0 0 0 0 0 0 -0.3312 13.2253 0.5887 C 0 0 0 0 0 0 -0.3110 12.3492 1.6521 C 0 0 0 0 0 0 -0.4143 10.9617 1.4664 C 0 0 0 0 0 0 -0.1807 13.0433 2.8113 O 0 0 0 0 0 0 -0.1221 14.3977 2.4424 C 0 0 0 0 0 0 -0.2144 14.4978 1.0445 O 0 0 0 0 0 0 -5.4560 -3.7761 1.1262 H 0 0 0 0 0 0 -4.8327 -3.6976 -0.5291 H 0 0 0 0 0 0 -3.9431 -4.5789 0.7108 H 0 0 0 0 0 0 -2.0049 -3.4676 1.4811 H 0 0 0 0 0 0 -0.7486 -1.4332 2.0431 H 0 0 0 0 0 0 -4.1469 0.9795 0.9154 H 0 0 0 0 0 0 -6.5216 -1.5264 0.8524 H 0 0 0 0 0 0 -6.1264 0.0253 0.1162 H 0 0 0 0 0 0 -5.9076 -1.4583 -0.8074 H 0 0 0 0 0 0 -0.8855 0.8256 2.4738 H 0 0 0 0 0 0 0.9046 6.3435 -1.8692 H 0 0 0 0 0 0 -0.2422 5.0051 -1.9022 H 0 0 0 0 0 0 -0.4814 6.3863 -2.9532 H 0 0 0 0 0 0 -0.4380 8.5039 0.8214 H 0 0 0 0 0 0 -0.6427 11.0374 -1.9690 H 0 0 0 0 0 0 -0.4639 13.4679 -1.5589 H 0 0 0 0 0 0 -0.3950 10.3030 2.3216 H 0 0 0 0 0 0 0.8219 14.8287 2.7783 H 0 0 0 0 0 0 -0.9497 14.9388 2.9028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02643466 > 16_R_15_19_18_17 > 1.06296 > 8.72433e-05 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC02643466-2477 $$$$ ZINC02643832 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9032 8.8481 6.9844 C 0 0 0 0 0 0 2.1146 7.6698 6.9156 O 0 0 0 0 0 0 2.0306 7.0023 5.7112 C 0 0 0 0 0 0 2.6609 7.4438 4.5215 C 0 0 0 0 0 0 2.5301 6.7114 3.3261 C 0 0 0 0 0 0 1.7783 5.5195 3.2926 C 0 0 0 0 0 0 1.1368 5.0832 4.4758 C 0 0 0 0 0 0 1.2653 5.8155 5.6718 C 0 0 0 0 0 0 0.4666 5.2471 7.0945 Cl 0 0 0 0 0 0 1.6753 4.8434 2.0454 N 0 0 0 0 0 0 1.3941 3.5508 1.8106 C 0 0 0 0 0 0 1.1932 2.7152 2.6914 O 0 0 0 0 0 0 1.3521 3.1377 0.3360 C 0 0 0 0 0 0 1.3723 1.6804 0.2080 N 0 0 0 0 0 0 2.4855 0.9599 0.0637 C 0 0 0 0 0 0 3.6371 1.3964 0.0196 O 0 0 0 0 0 0 2.0957 -0.5128 -0.0954 C 0 0 1 0 0 0 2.6329 -1.0727 -1.4333 C 0 0 0 0 0 0 2.5231 -2.5969 -1.5043 C 0 0 0 0 0 0 3.3539 -3.2391 -0.3897 C 0 0 0 0 0 0 3.0703 -2.6459 0.9816 C 0 0 0 0 0 0 2.4875 -1.3577 1.1337 C 0 0 0 0 0 0 2.2132 -0.8897 2.4443 C 0 0 0 0 0 0 2.5441 -1.6607 3.5732 C 0 0 0 0 0 0 3.1435 -2.9210 3.4118 C 0 0 0 0 0 0 3.4016 -3.4114 2.1196 C 0 0 0 0 0 0 0.6578 -0.3391 -0.1541 N 0 0 0 0 0 0 0.2802 0.9249 0.0431 C 0 0 0 0 0 0 -0.8824 1.3180 0.0347 O 0 0 0 0 0 0 3.9462 8.6456 6.7372 H 0 0 0 0 0 0 2.5174 9.6255 6.3237 H 0 0 0 0 0 0 2.8763 9.2384 8.0017 H 0 0 0 0 0 0 3.2527 8.3455 4.4989 H 0 0 0 0 0 0 3.0243 7.0733 2.4362 H 0 0 0 0 0 0 0.5312 4.1896 4.4916 H 0 0 0 0 0 0 1.9034 5.3893 1.2305 H 0 0 0 0 0 0 2.1997 3.5756 -0.1936 H 0 0 0 0 0 0 0.4510 3.5518 -0.1195 H 0 0 0 0 0 0 2.1243 -0.6105 -2.2806 H 0 0 0 0 0 0 3.6871 -0.8084 -1.5405 H 0 0 0 0 0 0 2.8577 -2.9609 -2.4761 H 0 0 0 0 0 0 1.4783 -2.8929 -1.4019 H 0 0 0 0 0 0 4.4169 -3.1084 -0.5973 H 0 0 0 0 0 0 3.1706 -4.3143 -0.3691 H 0 0 0 0 0 0 1.7463 0.0721 2.6057 H 0 0 0 0 0 0 2.3356 -1.2817 4.5635 H 0 0 0 0 0 0 3.3992 -3.5134 4.2782 H 0 0 0 0 0 0 3.8546 -4.3856 2.0057 H 0 0 0 0 0 0 0.0101 -1.1039 -0.2412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 M END > ZINC02643832 > 17_R_27_15_22_18 > -15.7045 > 9.38892e-05 > 1 > 17_R_27_15_22_18 > 17_R_27_15_22_18 > ZINC02643832-2478 $$$$ ZINC02643833 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.1684 -1.4860 -3.2978 C 0 0 0 0 0 0 -9.5460 -0.5019 -4.1102 O 0 0 0 0 0 0 -8.4420 0.1581 -3.6119 C 0 0 0 0 0 0 -7.9094 -0.0630 -2.3178 C 0 0 0 0 0 0 -6.7784 0.6488 -1.8741 C 0 0 0 0 0 0 -6.1474 1.5926 -2.7179 C 0 0 0 0 0 0 -6.6853 1.8222 -4.0007 C 0 0 0 0 0 0 -7.8168 1.1115 -4.4455 C 0 0 0 0 0 0 -8.4317 1.4260 -6.0289 Cl 0 0 0 0 0 0 -5.0141 2.3619 -2.3321 N 0 0 0 0 0 0 -4.1092 2.1124 -1.3705 C 0 0 0 0 0 0 -4.1192 1.1157 -0.6482 O 0 0 0 0 0 0 -3.0050 3.1621 -1.2103 C 0 0 0 0 0 0 -1.8625 2.5951 -0.4943 N 0 0 0 0 0 0 -0.8152 2.0253 -1.0923 C 0 0 0 0 0 0 -0.6567 1.8960 -2.3076 O 0 0 0 0 0 0 0.1914 1.5963 -0.0178 C 0 0 2 0 0 0 1.5731 2.2639 -0.2150 C 0 0 0 0 0 0 2.4459 1.5172 -1.2293 C 0 0 0 0 0 0 2.6916 0.0732 -0.7821 C 0 0 0 0 0 0 1.4354 -0.6453 -0.3110 C 0 0 0 0 0 0 0.2600 0.0606 0.0655 C 0 0 0 0 0 0 -0.8623 -0.6787 0.5171 C 0 0 0 0 0 0 -0.8218 -2.0828 0.5899 C 0 0 0 0 0 0 0.3442 -2.7717 0.2159 C 0 0 0 0 0 0 1.4675 -2.0536 -0.2311 C 0 0 0 0 0 0 -0.4808 2.1827 1.1272 N 0 0 0 0 0 0 -1.6540 2.7362 0.8189 C 0 0 0 0 0 0 -2.3929 3.3017 1.6191 O 0 0 0 0 0 0 -11.0072 -1.9212 -3.8409 H 0 0 0 0 0 0 -9.4795 -2.2956 -3.0527 H 0 0 0 0 0 0 -10.5617 -1.0528 -2.3773 H 0 0 0 0 0 0 -8.3518 -0.7744 -1.6381 H 0 0 0 0 0 0 -6.4167 0.4563 -0.8748 H 0 0 0 0 0 0 -6.2329 2.5416 -4.6666 H 0 0 0 0 0 0 -4.8262 3.1754 -2.8956 H 0 0 0 0 0 0 -3.4117 4.0193 -0.6714 H 0 0 0 0 0 0 -2.6939 3.5282 -2.1902 H 0 0 0 0 0 0 1.4579 3.3047 -0.5221 H 0 0 0 0 0 0 2.1030 2.2880 0.7379 H 0 0 0 0 0 0 3.3970 2.0310 -1.3713 H 0 0 0 0 0 0 1.9537 1.5133 -2.2027 H 0 0 0 0 0 0 3.4062 0.0624 0.0419 H 0 0 0 0 0 0 3.1496 -0.4890 -1.5972 H 0 0 0 0 0 0 -1.7782 -0.1782 0.7986 H 0 0 0 0 0 0 -1.6898 -2.6301 0.9284 H 0 0 0 0 0 0 0.3766 -3.8501 0.2701 H 0 0 0 0 0 0 2.3604 -2.5925 -0.5136 H 0 0 0 0 0 0 -0.1309 2.1189 2.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 M END > ZINC02643833 > 17_S_27_15_22_18 > -18.42 > 0.000105189 > 1 > 17_S_27_15_22_18 > 17_S_27_15_22_18 > ZINC02643833-2479 $$$$ ZINC02643925 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4696 2.4789 0.2341 C 0 0 0 0 0 0 2.3281 1.5947 0.0712 N 0 0 0 0 0 0 2.5884 0.2468 -0.2380 C 0 0 0 0 0 0 3.7556 -0.1263 -0.3861 O 0 0 0 0 0 0 1.4094 -0.6292 -0.3856 C 0 0 0 0 0 0 0.1487 -0.0857 -0.2551 C 0 0 0 0 0 0 -0.0526 1.2776 -0.0091 N 0 0 0 0 0 0 1.0455 2.1496 0.1757 C 0 0 0 0 0 0 0.8872 3.3549 0.3872 O 0 0 0 0 0 0 -1.3572 1.8989 0.1755 C 0 0 0 0 0 0 -1.7194 2.2193 1.6200 C 0 0 0 0 0 0 -1.5843 1.2362 2.6242 C 0 0 0 0 0 0 -1.9250 1.5334 3.9580 C 0 0 0 0 0 0 -2.4033 2.8145 4.2940 C 0 0 0 0 0 0 -2.5411 3.7977 3.2953 C 0 0 0 0 0 0 -2.2015 3.5003 1.9611 C 0 0 0 0 0 0 -1.0017 -0.8694 -0.3234 N 0 0 0 0 0 0 1.5891 -2.1069 -0.6349 C 0 0 0 0 0 0 0.7034 -2.8257 -1.1178 O 0 0 0 0 0 0 2.9120 -2.7895 -0.2510 C 0 0 0 0 0 0 2.7398 -4.1981 -0.1938 O 0 0 0 0 0 0 3.7708 -4.9706 0.1619 C 0 0 0 0 0 0 4.8782 -4.5256 0.4656 O 0 0 0 0 0 0 3.4359 -6.4246 0.1587 C 0 0 0 0 0 0 2.1530 -6.8960 -0.2152 C 0 0 0 0 0 0 1.8688 -8.2765 -0.2074 C 0 0 0 0 0 0 2.8601 -9.2001 0.1726 C 0 0 0 0 0 0 4.1377 -8.7429 0.5451 C 0 0 0 0 0 0 4.4238 -7.3630 0.5379 C 0 0 0 0 0 0 2.5098 -10.8886 0.1817 Cl 0 0 0 0 0 0 4.2724 1.9387 0.7385 H 0 0 0 0 0 0 3.7681 2.7985 -0.7650 H 0 0 0 0 0 0 3.2025 3.3316 0.8597 H 0 0 0 0 0 0 -1.3595 2.8002 -0.4419 H 0 0 0 0 0 0 -2.1188 1.2638 -0.2694 H 0 0 0 0 0 0 -1.2199 0.2504 2.3743 H 0 0 0 0 0 0 -1.8191 0.7790 4.7239 H 0 0 0 0 0 0 -2.6627 3.0440 5.3173 H 0 0 0 0 0 0 -2.9040 4.7822 3.5527 H 0 0 0 0 0 0 -2.3023 4.2635 1.2028 H 0 0 0 0 0 0 -1.9369 -0.4902 -0.3104 H 0 0 0 0 0 0 -0.9224 -1.8315 -0.6516 H 0 0 0 0 0 0 3.6743 -2.5504 -0.9937 H 0 0 0 0 0 0 3.2487 -2.4209 0.7191 H 0 0 0 0 0 0 1.3741 -6.2079 -0.5131 H 0 0 0 0 0 0 0.8889 -8.6292 -0.4941 H 0 0 0 0 0 0 4.8984 -9.4525 0.8362 H 0 0 0 0 0 0 5.4102 -7.0263 0.8261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02643925 > 33.7683 > 8.91961e-05 > 1 > ZINC02643925-2480 $$$$ ZINC02644440 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2063 3.0060 0.3367 C 0 0 0 0 0 0 5.1274 1.9062 0.3482 C 0 0 1 0 0 0 5.3761 1.1836 1.1257 H 0 0 0 0 0 0 3.7637 2.4761 0.7772 C 0 0 0 0 0 0 3.7012 3.2231 1.7509 O 0 0 0 0 0 0 2.7018 2.1095 0.0418 N 0 0 0 0 0 0 1.3275 2.4505 0.1507 C 0 0 0 0 0 0 0.7643 3.1554 1.2421 C 0 0 0 0 0 0 -0.6167 3.4515 1.2760 C 0 0 0 0 0 0 -1.4294 3.0277 0.2011 C 0 0 0 0 0 0 -0.8779 2.3196 -0.8831 C 0 0 0 0 0 0 0.5059 2.0228 -0.9158 C 0 0 0 0 0 0 1.1196 1.3293 -1.9401 O 0 0 0 0 0 0 0.3234 0.8978 -3.0342 C 0 0 0 0 0 0 -1.2032 4.1882 2.4146 N 0 3 0 0 0 0 -0.4679 4.5169 3.3391 O 0 0 0 0 0 0 -2.4048 4.4358 2.3826 O 0 5 0 0 0 0 5.0801 1.0262 -1.2605 S 0 0 0 0 0 0 6.5550 0.0646 -1.1543 C 0 0 0 0 0 0 7.1763 -0.2695 -0.0177 N 0 0 0 0 0 0 8.3114 -1.0339 -0.2445 N 0 0 0 0 0 0 8.5084 -1.2683 -1.5456 C 0 0 0 0 0 0 7.3109 -0.5579 -2.6146 S 0 0 0 0 0 0 9.5610 -2.0065 -2.0755 N 0 0 0 0 0 0 10.6479 -2.6026 -1.5512 C 0 0 0 0 0 0 11.8310 -2.6612 -2.3178 C 0 0 0 0 0 0 12.9823 -3.2897 -1.8041 C 0 0 0 0 0 0 12.9574 -3.8691 -0.5213 C 0 0 0 0 0 0 11.7778 -3.8206 0.2455 C 0 0 0 0 0 0 10.6267 -3.1923 -0.2680 C 0 0 0 0 0 0 5.9960 3.7572 -0.4250 H 0 0 0 0 0 0 6.2622 3.5184 1.2983 H 0 0 0 0 0 0 7.1956 2.5949 0.1389 H 0 0 0 0 0 0 2.9262 1.5312 -0.7579 H 0 0 0 0 0 0 1.3741 3.4778 2.0719 H 0 0 0 0 0 0 -2.4882 3.2440 0.2078 H 0 0 0 0 0 0 -1.5418 2.0146 -1.6772 H 0 0 0 0 0 0 0.9541 0.3756 -3.7536 H 0 0 0 0 0 0 -0.4537 0.2029 -2.7128 H 0 0 0 0 0 0 -0.1358 1.7416 -3.5511 H 0 0 0 0 0 0 9.5923 -1.9460 -3.0803 H 0 0 0 0 0 0 11.8727 -2.2202 -3.3028 H 0 0 0 0 0 0 13.8860 -3.3259 -2.3947 H 0 0 0 0 0 0 13.8404 -4.3506 -0.1260 H 0 0 0 0 0 0 11.7524 -4.2655 1.2294 H 0 0 0 0 0 0 9.7302 -3.1729 0.3342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02644440 > 2_S_18_4_1_3 > -10.9162 > 0.000189834 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC02644440-2481 $$$$ ZINC02645556 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.6502 -5.6182 -0.0439 C 0 0 0 0 0 0 8.1740 -6.6742 0.7566 C 0 0 0 0 0 0 6.8551 -7.1417 0.5940 C 0 0 0 0 0 0 6.0018 -6.5551 -0.3650 C 0 0 0 0 0 0 6.4894 -5.5023 -1.1704 C 0 0 0 0 0 0 7.8084 -5.0339 -1.0097 C 0 0 0 0 0 0 4.6281 -7.0431 -0.5201 C 0 0 0 0 0 0 3.4454 -6.3326 -0.5346 C 0 0 0 0 0 0 2.0625 -7.3752 -0.7807 S 0 0 0 0 0 0 3.1472 -8.7553 -0.8259 C 0 0 0 0 0 0 4.4267 -8.4204 -0.6708 N 0 0 0 0 0 0 2.7020 -10.0634 -0.9976 N 0 0 0 0 0 0 3.5563 -11.2515 -1.0022 C 0 0 0 0 0 0 3.1834 -12.2050 0.1488 C 0 0 0 0 0 0 1.8186 -12.5925 0.0233 O 0 0 0 0 0 0 0.9482 -11.4658 0.0472 C 0 0 0 0 0 0 1.3116 -10.5083 -1.1043 C 0 0 0 0 0 0 3.2546 -4.9129 -0.3579 C 0 0 0 0 0 0 2.1071 -4.3432 -0.4483 N 0 0 0 0 0 0 2.0627 -3.0036 -0.2525 N 0 0 0 0 0 0 0.9402 -2.2707 -0.2979 C 0 0 0 0 0 0 -0.1835 -2.7430 -0.4642 O 0 0 0 0 0 0 1.1309 -0.8026 -0.0427 C 0 0 0 0 0 0 0.1424 -0.0800 0.6605 C 0 0 0 0 0 0 0.2984 1.2990 0.9021 C 0 0 0 0 0 0 1.4410 1.9724 0.4291 C 0 0 0 0 0 0 2.4243 1.2646 -0.2888 C 0 0 0 0 0 0 2.2685 -0.1151 -0.5286 C 0 0 0 0 0 0 1.5898 3.2833 0.6567 N 0 0 0 0 0 0 9.6633 -5.2623 0.0780 H 0 0 0 0 0 0 8.8208 -7.1292 1.4931 H 0 0 0 0 0 0 6.4935 -7.9560 1.2060 H 0 0 0 0 0 0 5.8551 -5.0594 -1.9244 H 0 0 0 0 0 0 8.1776 -4.2313 -1.6319 H 0 0 0 0 0 0 3.4577 -11.7645 -1.9598 H 0 0 0 0 0 0 4.6062 -10.9697 -0.9148 H 0 0 0 0 0 0 3.3536 -11.7304 1.1166 H 0 0 0 0 0 0 3.8091 -13.0972 0.1166 H 0 0 0 0 0 0 1.0150 -10.9579 1.0108 H 0 0 0 0 0 0 -0.0802 -11.8114 -0.0605 H 0 0 0 0 0 0 0.6259 -9.6617 -1.1000 H 0 0 0 0 0 0 1.1674 -11.0096 -2.0625 H 0 0 0 0 0 0 4.1489 -4.3288 -0.1358 H 0 0 0 0 0 0 2.9346 -2.5453 -0.0426 H 0 0 0 0 0 0 -0.7414 -0.5893 1.0192 H 0 0 0 0 0 0 -0.4678 1.8286 1.4492 H 0 0 0 0 0 0 3.3002 1.7728 -0.6651 H 0 0 0 0 0 0 3.0238 -0.6325 -1.1012 H 0 0 0 0 0 0 0.8240 3.8258 1.0294 H 0 0 0 0 0 0 2.3090 3.8099 0.1832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02645556 > 22.248 > 5.14128e-05 > 1 > ZINC02645556-2482 $$$$ ZINC02645590 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.7446 6.5105 -1.5144 C 0 0 0 0 0 0 4.4264 5.7499 -1.3612 C 0 0 0 0 0 0 4.7100 4.4719 -0.8111 O 0 0 0 0 0 0 3.6622 3.6037 -0.5958 C 0 0 0 0 0 0 3.9814 2.3389 -0.0665 C 0 0 0 0 0 0 2.9783 1.3845 0.1875 C 0 0 0 0 0 0 1.6241 1.6820 -0.0935 C 0 0 0 0 0 0 1.2991 2.9521 -0.6136 C 0 0 0 0 0 0 2.3053 3.9044 -0.8671 C 0 0 0 0 0 0 0.5520 0.7822 0.1529 N 0 0 0 0 0 0 0.5812 -0.5460 0.3554 C 0 0 0 0 0 0 1.5803 -1.2534 0.2462 O 0 0 0 0 0 0 -0.7633 -1.1631 0.6216 C 0 0 0 0 0 0 -1.7437 -0.4855 1.3847 C 0 0 0 0 0 0 -2.9930 -1.0867 1.6371 C 0 0 0 0 0 0 -3.2701 -2.3828 1.1563 C 0 0 0 0 0 0 -2.2956 -3.0605 0.3900 C 0 0 0 0 0 0 -1.0475 -2.4586 0.1379 C 0 0 0 0 0 0 -4.5617 -2.9279 1.3871 N 0 0 0 0 0 0 -4.8928 -4.1471 1.8897 C 0 0 0 0 0 0 -3.8315 -5.2898 2.4948 S 0 0 0 0 0 0 -6.2448 -4.2716 1.8482 N 0 0 0 0 0 0 -6.9996 -5.3984 2.3135 C 0 0 0 0 0 0 -8.2606 -5.7579 1.5563 C 0 0 0 0 0 0 -8.3612 -5.1281 2.9183 C 0 0 0 0 0 0 6.2380 6.6328 -0.5500 H 0 0 0 0 0 0 6.4281 5.9759 -2.1744 H 0 0 0 0 0 0 5.5778 7.5021 -1.9350 H 0 0 0 0 0 0 3.9467 5.6474 -2.3359 H 0 0 0 0 0 0 3.7559 6.3068 -0.7049 H 0 0 0 0 0 0 5.0119 2.0978 0.1495 H 0 0 0 0 0 0 3.2749 0.4335 0.6041 H 0 0 0 0 0 0 0.2730 3.2093 -0.8314 H 0 0 0 0 0 0 2.0094 4.8602 -1.2705 H 0 0 0 0 0 0 -0.3727 1.1777 0.1428 H 0 0 0 0 0 0 -1.5423 0.4921 1.7979 H 0 0 0 0 0 0 -3.7283 -0.5540 2.2225 H 0 0 0 0 0 0 -2.4939 -4.0488 -0.0001 H 0 0 0 0 0 0 -0.3017 -2.9965 -0.4314 H 0 0 0 0 0 0 -5.3179 -2.2821 1.2387 H 0 0 0 0 0 0 -6.7812 -3.5257 1.4385 H 0 0 0 0 0 0 -6.4556 -6.2386 2.7420 H 0 0 0 0 0 0 -8.5360 -5.1496 0.6970 H 0 0 0 0 0 0 -8.5063 -6.8151 1.4722 H 0 0 0 0 0 0 -8.6742 -5.7644 3.7442 H 0 0 0 0 0 0 -8.7044 -4.0968 2.9734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02645590 > 22.8111 > 0.000100953 > 1 > ZINC02645590-2483 $$$$ ZINC02645655 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9832 8.9569 2.9753 C 0 0 0 0 0 0 4.8530 10.3258 2.6710 C 0 0 0 0 0 0 4.1731 10.7211 1.5039 C 0 0 0 0 0 0 3.6313 9.7404 0.6550 C 0 0 0 0 0 0 3.7469 8.3473 0.9362 C 0 0 0 0 0 0 4.4356 7.9811 2.1164 C 0 0 0 0 0 0 3.0893 7.6213 -0.1183 C 0 0 0 0 0 0 2.6023 8.5579 -0.9941 C 0 0 0 0 0 0 2.9279 9.8214 -0.5287 N 0 0 0 0 0 0 2.6756 10.6740 -1.0057 H 0 0 0 0 0 0 2.9477 6.1370 -0.2465 C 0 0 0 0 0 0 1.6722 5.6260 0.4416 C 0 0 0 0 0 0 1.5506 4.1769 0.3365 N 0 0 0 0 0 0 1.0707 3.5308 -0.7344 C 0 0 0 0 0 0 0.6890 4.1030 -1.7517 O 0 0 0 0 0 0 1.0581 2.0354 -0.6186 C 0 0 0 0 0 0 2.2411 1.3755 -0.2134 C 0 0 0 0 0 0 2.2835 -0.0282 -0.1408 C 0 0 0 0 0 0 1.1454 -0.7949 -0.4477 C 0 0 0 0 0 0 -0.0381 -0.1459 -0.8496 C 0 0 0 0 0 0 -0.0895 1.2613 -0.9422 C 0 0 0 0 0 0 -1.5896 1.9804 -1.4155 Cl 0 0 0 0 0 0 3.8021 -0.8365 0.3571 S 0 0 0 0 0 0 4.5680 0.1050 1.1873 O 0 0 0 0 0 0 3.4702 -2.1794 0.8544 O 0 0 0 0 0 0 4.6601 -1.0305 -1.1381 N 0 0 0 0 0 0 4.2609 -2.0967 -2.0781 C 0 0 0 0 0 0 3.4575 -1.5310 -3.2632 C 0 0 0 0 0 0 4.2177 -0.3941 -3.9564 C 0 0 0 0 0 0 4.5611 0.6979 -2.9364 C 0 0 0 0 0 0 5.3527 0.1235 -1.7466 C 0 0 0 0 0 0 5.5068 8.6536 3.8715 H 0 0 0 0 0 0 5.2749 11.0699 3.3323 H 0 0 0 0 0 0 4.0704 11.7686 1.2659 H 0 0 0 0 0 0 4.5435 6.9353 2.3588 H 0 0 0 0 0 0 2.0463 8.4197 -1.9125 H 0 0 0 0 0 0 3.8217 5.6446 0.1812 H 0 0 0 0 0 0 2.9339 5.8594 -1.3016 H 0 0 0 0 0 0 0.7911 6.1065 0.0104 H 0 0 0 0 0 0 1.6850 5.8966 1.4980 H 0 0 0 0 0 0 1.8200 3.6258 1.1364 H 0 0 0 0 0 0 3.1358 1.9352 0.0197 H 0 0 0 0 0 0 1.1896 -1.8722 -0.3759 H 0 0 0 0 0 0 -0.9166 -0.7288 -1.0865 H 0 0 0 0 0 0 5.1629 -2.5891 -2.4436 H 0 0 0 0 0 0 3.6874 -2.8648 -1.5578 H 0 0 0 0 0 0 2.4883 -1.1689 -2.9206 H 0 0 0 0 0 0 3.2479 -2.3271 -3.9787 H 0 0 0 0 0 0 3.6190 0.0217 -4.7675 H 0 0 0 0 0 0 5.1327 -0.7810 -4.4070 H 0 0 0 0 0 0 3.6445 1.1718 -2.5868 H 0 0 0 0 0 0 5.1420 1.4853 -3.4183 H 0 0 0 0 0 0 5.5334 0.8952 -0.9973 H 0 0 0 0 0 0 6.3366 -0.2054 -2.0830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02645655 > -4.16724 > 8.84481e-05 > 1 > ZINC02645655-2484 $$$$ ZINC02645680 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9862 3.9087 0.4331 C 0 0 0 0 0 0 -2.6400 3.2261 0.2771 C 0 0 0 0 0 0 -1.5010 3.7674 0.9077 C 0 0 0 0 0 0 -0.2475 3.1420 0.7688 C 0 0 0 0 0 0 -0.1121 1.9728 -0.0082 C 0 0 0 0 0 0 -1.2595 1.4251 -0.6315 C 0 0 0 0 0 0 -2.5152 2.0481 -0.4932 C 0 0 0 0 0 0 -3.8923 1.3498 -1.2690 Cl 0 0 0 0 0 0 1.1835 1.3937 -0.0855 N 0 0 0 0 0 0 1.6831 0.5216 -0.9788 C 0 0 0 0 0 0 1.0499 0.0600 -1.9251 O 0 0 0 0 0 0 3.1450 0.0936 -0.7695 C 0 0 0 0 0 0 4.0574 1.1332 -1.1276 O 0 0 0 0 0 0 4.2913 2.1775 -0.3133 C 0 0 0 0 0 0 3.7329 2.3733 0.7690 O 0 0 0 0 0 0 5.3315 3.1519 -0.8591 C 0 0 0 0 0 0 6.7379 2.5788 -0.8191 C 0 0 0 0 0 0 7.4973 2.4824 0.3746 C 0 0 0 0 0 0 7.0190 2.9020 1.6403 C 0 0 0 0 0 0 7.8356 2.7758 2.7815 C 0 0 0 0 0 0 9.1319 2.2380 2.6696 C 0 0 0 0 0 0 9.6193 1.8181 1.4158 C 0 0 0 0 0 0 8.8014 1.9365 0.2646 C 0 0 0 0 0 0 9.2332 1.5319 -1.0223 C 0 0 0 0 0 0 10.4614 0.9671 -1.1917 O 0 0 0 0 0 0 8.4524 1.6655 -2.1156 N 0 0 0 0 0 0 10.8166 0.6771 -0.3714 H 0 0 0 0 0 0 7.2254 2.1851 -2.0183 N 0 0 0 0 0 0 -4.7018 3.2318 0.9008 H 0 0 0 0 0 0 -3.9141 4.8044 1.0501 H 0 0 0 0 0 0 -4.3775 4.2003 -0.5421 H 0 0 0 0 0 0 -1.5825 4.6657 1.5022 H 0 0 0 0 0 0 0.6119 3.5745 1.2615 H 0 0 0 0 0 0 -1.2053 0.5207 -1.2183 H 0 0 0 0 0 0 1.8709 1.7511 0.5681 H 0 0 0 0 0 0 3.2989 -0.2327 0.2608 H 0 0 0 0 0 0 3.3529 -0.7713 -1.4002 H 0 0 0 0 0 0 5.0707 3.4012 -1.8880 H 0 0 0 0 0 0 5.2989 4.0815 -0.2926 H 0 0 0 0 0 0 6.0304 3.3200 1.7566 H 0 0 0 0 0 0 7.4692 3.0965 3.7473 H 0 0 0 0 0 0 9.7539 2.1535 3.5504 H 0 0 0 0 0 0 10.6227 1.4295 1.3566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 M END > ZINC02645680 > 9.14113 > 0.000218342 > 1 > ZINC02645680-2485 $$$$ ZINC02645715 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.5902 -9.2210 0.1199 C 0 0 0 0 0 0 6.6478 -8.8046 -0.8584 O 0 0 0 0 0 0 6.0506 -7.5703 -0.7012 C 0 0 0 0 0 0 6.3072 -6.6867 0.3762 C 0 0 0 0 0 0 5.6498 -5.4375 0.4621 C 0 0 0 0 0 0 4.7282 -5.0751 -0.5483 C 0 0 0 0 0 0 4.4657 -5.9448 -1.6207 C 0 0 0 0 0 0 5.1267 -7.1883 -1.6932 C 0 0 0 0 0 0 4.8950 -8.0554 -2.7191 O 0 0 0 0 0 0 3.2143 -5.4177 -2.9563 Br 0 0 0 0 0 0 5.9451 -4.5379 1.6114 C 0 0 0 0 0 0 6.7611 -4.8066 2.4922 O 0 0 0 0 0 0 5.2224 -3.4065 1.5894 O 0 0 0 0 0 0 5.4020 -2.4387 2.6215 C 0 0 0 0 0 0 4.4733 -1.2425 2.3930 C 0 0 0 0 0 0 4.6468 -0.2209 3.0521 O 0 0 0 0 0 0 3.5126 -1.3988 1.4636 N 0 0 0 0 0 0 2.5129 -0.4935 1.0131 C 0 0 0 0 0 0 2.1506 0.6897 1.7016 C 0 0 0 0 0 0 1.1424 1.5291 1.1901 C 0 0 0 0 0 0 0.4811 1.2014 -0.0072 C 0 0 0 0 0 0 0.8156 0.0019 -0.6861 C 0 0 0 0 0 0 1.8320 -0.8287 -0.1774 C 0 0 0 0 0 0 0.1711 -0.3689 -1.8443 O 0 0 0 0 0 0 -1.0480 0.3246 -2.0873 C 0 0 0 0 0 0 -0.8398 1.8286 -1.8502 C 0 0 0 0 0 0 -0.4884 2.0505 -0.4889 O 0 0 0 0 0 0 7.9722 -10.2071 -0.1444 H 0 0 0 0 0 0 8.4418 -8.5409 0.1691 H 0 0 0 0 0 0 7.1326 -9.2996 1.1071 H 0 0 0 0 0 0 7.0098 -6.9515 1.1529 H 0 0 0 0 0 0 4.2092 -4.1293 -0.5238 H 0 0 0 0 0 0 5.4300 -8.8265 -2.5928 H 0 0 0 0 0 0 6.4350 -2.0859 2.6388 H 0 0 0 0 0 0 5.1806 -2.8717 3.5986 H 0 0 0 0 0 0 3.5548 -2.2874 0.9894 H 0 0 0 0 0 0 2.6272 0.9785 2.6260 H 0 0 0 0 0 0 0.8789 2.4346 1.7162 H 0 0 0 0 0 0 2.0771 -1.7310 -0.7177 H 0 0 0 0 0 0 -1.3596 0.1412 -3.1157 H 0 0 0 0 0 0 -1.8323 -0.0656 -1.4371 H 0 0 0 0 0 0 -0.0586 2.2200 -2.5035 H 0 0 0 0 0 0 -1.7538 2.3790 -2.0733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02645715 > -4.09053 > 9.5558e-05 > 1 > ZINC02645715-2486 $$$$ ZINC02645730 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.1657 6.3154 -0.4600 C 0 0 0 0 0 0 4.6125 4.8881 -0.3526 C 0 0 0 0 0 0 3.9843 4.6328 1.0320 C 0 0 0 0 0 0 3.4156 3.2062 1.1413 C 0 0 0 0 0 0 2.3967 2.9125 0.0190 C 0 0 0 0 0 0 3.0309 3.1662 -1.3661 C 0 0 0 0 0 0 3.5993 4.5930 -1.4766 C 0 0 0 0 0 0 1.8028 1.5144 0.1366 C 0 0 0 0 0 0 2.4391 0.4690 -0.0018 O 0 0 0 0 0 0 0.4997 1.6260 0.3963 N 0 0 0 0 0 0 0.1079 2.9061 0.3946 C 0 0 0 0 0 0 -1.0396 3.3208 0.5226 O 0 0 0 0 0 0 1.1774 3.6794 0.1937 N 0 0 0 0 0 0 -0.4031 0.4813 0.5100 C 0 0 0 0 0 0 -0.3105 -0.1102 1.9172 C 0 0 0 0 0 0 -0.1975 0.6372 2.8872 O 0 0 0 0 0 0 -0.3447 -1.4481 1.9940 N 0 0 0 0 0 0 -0.1439 -2.2737 3.1310 C 0 0 0 0 0 0 -0.4520 -1.8777 4.4548 C 0 0 0 0 0 0 -0.2316 -2.7634 5.5274 C 0 0 0 0 0 0 0.2882 -4.0490 5.2862 C 0 0 0 0 0 0 0.5842 -4.4524 3.9703 C 0 0 0 0 0 0 0.3690 -3.5677 2.8939 C 0 0 0 0 0 0 0.6451 -3.9642 1.6102 O 0 0 0 0 0 0 1.9664 -4.0456 1.2555 C 0 0 0 0 0 0 2.7623 -2.8846 1.1481 C 0 0 0 0 0 0 4.1130 -2.9856 0.7634 C 0 0 0 0 0 0 4.6739 -4.2470 0.4841 C 0 0 0 0 0 0 3.8812 -5.4071 0.5860 C 0 0 0 0 0 0 2.5289 -5.3052 0.9678 C 0 0 0 0 0 0 -0.6050 -2.2780 7.1396 Cl 0 0 0 0 0 0 5.9117 6.5074 0.3119 H 0 0 0 0 0 0 5.6453 6.4804 -1.4254 H 0 0 0 0 0 0 4.3759 7.0594 -0.3503 H 0 0 0 0 0 0 5.4533 4.2019 -0.4705 H 0 0 0 0 0 0 3.1939 5.3597 1.2232 H 0 0 0 0 0 0 4.7307 4.7846 1.8128 H 0 0 0 0 0 0 2.9596 3.0612 2.1226 H 0 0 0 0 0 0 4.2355 2.4876 1.0842 H 0 0 0 0 0 0 3.8349 2.4468 -1.5334 H 0 0 0 0 0 0 2.3038 2.9924 -2.1610 H 0 0 0 0 0 0 2.7850 5.3179 -1.4438 H 0 0 0 0 0 0 4.0771 4.7174 -2.4493 H 0 0 0 0 0 0 1.1346 4.6843 0.1568 H 0 0 0 0 0 0 -1.4376 0.7750 0.3248 H 0 0 0 0 0 0 -0.1504 -0.2674 -0.2426 H 0 0 0 0 0 0 -0.3496 -1.9426 1.1145 H 0 0 0 0 0 0 -0.8618 -0.9014 4.6671 H 0 0 0 0 0 0 0.4550 -4.7253 6.1117 H 0 0 0 0 0 0 0.9787 -5.4404 3.7846 H 0 0 0 0 0 0 2.3451 -1.9104 1.3569 H 0 0 0 0 0 0 4.7142 -2.0915 0.6805 H 0 0 0 0 0 0 5.7105 -4.3235 0.1885 H 0 0 0 0 0 0 4.3094 -6.3747 0.3681 H 0 0 0 0 0 0 1.9202 -6.1945 1.0400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02645730 > -28.8004 > 0.000136003 > 1 > ZINC02645730-2487 $$$$ ZINC02645785 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.9780 -6.3976 0.1223 C 0 0 0 0 0 0 -4.7397 -7.0020 0.4614 O 0 0 0 0 0 0 -3.5867 -6.2538 0.3414 C 0 0 0 0 0 0 -3.5702 -4.9004 -0.0742 C 0 0 0 0 0 0 -2.3555 -4.1977 -0.1727 C 0 0 0 0 0 0 -1.1284 -4.8214 0.1376 C 0 0 0 0 0 0 -1.1528 -6.1717 0.5498 C 0 0 0 0 0 0 -2.3670 -6.8948 0.6548 C 0 0 0 0 0 0 -2.4372 -8.2139 1.0543 O 0 0 0 0 0 0 -1.2264 -8.9026 1.3281 C 0 0 0 0 0 0 0.1448 -4.0768 0.0435 C 0 0 0 0 0 0 0.2292 -2.7105 0.3464 C 0 0 0 0 0 0 1.4632 -2.0352 0.2183 C 0 0 0 0 0 0 2.5953 -2.7816 -0.2144 C 0 0 0 0 0 0 3.8811 -2.2085 -0.3986 C 0 0 0 0 0 0 4.9654 -2.9936 -0.8314 C 0 0 0 0 0 0 4.7811 -4.3609 -1.0906 C 0 0 0 0 0 0 3.5085 -4.9324 -0.9177 C 0 0 0 0 0 0 2.4096 -4.1648 -0.4857 C 0 0 0 0 0 0 1.2186 -4.7794 -0.3568 N 0 0 0 0 0 0 1.5090 -0.5696 0.5533 C 0 0 0 0 0 0 2.4300 -0.0758 1.2015 O 0 0 0 0 0 0 0.4492 0.1028 0.0812 N 0 0 0 0 0 0 0.1249 1.4176 0.1871 C 0 0 0 0 0 0 -1.1371 1.9541 0.0049 C 0 0 0 0 0 0 -1.1524 3.3833 0.1047 C 0 0 0 0 0 0 0.0721 3.9199 0.3956 C 0 0 0 0 0 0 1.2867 2.6872 0.5337 S 0 0 0 0 0 0 -2.3524 1.1287 -0.2968 C 0 0 0 0 0 0 -2.3018 -0.0051 -0.7672 O 0 0 0 0 0 0 -3.5145 1.6641 0.0582 N 0 0 0 0 0 0 -5.9945 -6.0805 -0.9212 H 0 0 0 0 0 0 -6.7798 -7.1231 0.2585 H 0 0 0 0 0 0 -6.1939 -5.5436 0.7655 H 0 0 0 0 0 0 -4.4781 -4.3761 -0.3272 H 0 0 0 0 0 0 -2.3693 -3.1693 -0.5040 H 0 0 0 0 0 0 -0.2073 -6.6348 0.7850 H 0 0 0 0 0 0 -1.4538 -9.9324 1.6031 H 0 0 0 0 0 0 -0.5766 -8.9315 0.4523 H 0 0 0 0 0 0 -0.6903 -8.4497 2.1631 H 0 0 0 0 0 0 -0.6510 -2.1939 0.7030 H 0 0 0 0 0 0 4.0667 -1.1618 -0.2108 H 0 0 0 0 0 0 5.9404 -2.5432 -0.9621 H 0 0 0 0 0 0 5.6105 -4.9688 -1.4228 H 0 0 0 0 0 0 3.3567 -5.9808 -1.1205 H 0 0 0 0 0 0 -0.2370 -0.4785 -0.3830 H 0 0 0 0 0 0 -2.0485 3.9678 -0.0411 H 0 0 0 0 0 0 0.3459 4.9569 0.5300 H 0 0 0 0 0 0 -3.5393 2.5616 0.5115 H 0 0 0 0 0 0 -4.3513 1.1270 -0.1010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02645785 > -39.5531 > 0.000105946 > 1 > ZINC02645785-2488 $$$$ ZINC02645977 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.9301 -1.5534 4.6378 C 0 0 0 0 0 0 -5.9940 -2.1949 3.9354 C 0 0 0 0 0 0 -6.2928 -1.5801 2.7472 C 0 0 0 0 0 0 -5.2412 -0.2182 2.4489 S 0 0 0 0 0 0 -4.4252 -0.4702 3.9658 C 0 0 0 0 0 0 -7.2804 -1.9725 1.7893 C 0 0 0 0 0 0 -8.2305 -1.2674 1.1383 C 0 0 0 0 0 0 -8.6133 0.1305 1.3815 C 0 0 0 0 0 0 -8.2424 0.8279 2.3277 O 0 0 0 0 0 0 -9.4684 0.5978 0.4438 N 0 0 0 0 0 0 -9.8822 -0.3246 -0.4274 C 0 0 0 0 0 0 -10.6834 -0.1098 -1.3365 O 0 0 0 0 0 0 -9.2146 -1.9032 -0.1741 S 0 0 0 0 0 0 -9.9077 2.0077 0.3846 C 0 0 0 0 0 0 -9.0789 2.8896 -0.5885 C 0 0 0 0 0 0 -7.5657 2.8242 -0.3602 C 0 0 0 0 0 0 -6.8610 2.2492 -1.1859 O 0 0 0 0 0 0 -7.1157 3.3884 0.7726 N 0 0 0 0 0 0 -5.8182 3.3039 1.3440 C 0 0 0 0 0 0 -5.7248 3.4115 2.7474 C 0 0 0 0 0 0 -4.4778 3.3024 3.3905 C 0 0 0 0 0 0 -3.3090 3.0879 2.6383 C 0 0 0 0 0 0 -3.3853 3.0287 1.2222 C 0 0 0 0 0 0 -4.6366 3.1311 0.5838 C 0 0 0 0 0 0 -2.2565 2.8552 0.4533 O 0 0 0 0 0 0 -1.0330 3.0900 1.1402 C 0 0 0 0 0 0 -1.0692 2.3843 2.5045 C 0 0 0 0 0 0 -2.1109 2.9406 3.2991 O 0 0 0 0 0 0 -4.5783 -1.9049 5.5971 H 0 0 0 0 0 0 -6.4987 -3.0667 4.3256 H 0 0 0 0 0 0 -3.6283 0.1996 4.2575 H 0 0 0 0 0 0 -7.1542 -2.9925 1.4582 H 0 0 0 0 0 0 -9.8918 2.4514 1.3813 H 0 0 0 0 0 0 -10.9568 2.0452 0.0859 H 0 0 0 0 0 0 -9.4038 3.9284 -0.5247 H 0 0 0 0 0 0 -9.2787 2.5779 -1.6151 H 0 0 0 0 0 0 -7.8337 3.7419 1.3836 H 0 0 0 0 0 0 -6.6137 3.5409 3.3475 H 0 0 0 0 0 0 -4.4205 3.3575 4.4671 H 0 0 0 0 0 0 -4.6689 3.0710 -0.4936 H 0 0 0 0 0 0 -0.2104 2.7080 0.5356 H 0 0 0 0 0 0 -0.8754 4.1627 1.2614 H 0 0 0 0 0 0 -1.2288 1.3118 2.3821 H 0 0 0 0 0 0 -0.1203 2.5134 3.0250 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02645977 > 17.5718 > 0.000106655 > 1 > ZINC02645977-2489 $$$$ ZINC02646458 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2030 2.4963 1.9074 C 0 0 0 0 0 0 -3.4628 3.7248 2.3292 C 0 0 0 0 0 0 -3.4871 4.3879 3.5199 C 0 0 0 0 0 0 -2.6023 5.5000 3.4396 C 0 0 0 0 0 0 -2.0337 5.4781 2.1851 C 0 0 0 0 0 0 -2.5848 4.3988 1.4898 N 0 0 0 0 0 0 -2.2999 4.0173 0.1074 C 0 0 0 0 0 0 -1.3490 2.8650 -0.0070 C 0 0 0 0 0 0 -1.5277 1.7055 -0.7193 C 0 0 0 0 0 0 -0.4245 0.8078 -0.6203 C 0 0 0 0 0 0 0.5855 1.2953 0.1659 C 0 0 0 0 0 0 0.1995 2.8700 0.8019 S 0 0 0 0 0 0 -1.0102 6.3807 1.5517 C 0 0 0 0 0 0 -2.3167 6.5230 4.4828 C 0 0 0 0 0 0 -1.6101 7.5135 4.2877 O 0 0 0 0 0 0 -2.9705 6.2763 5.8435 C 0 0 0 0 0 0 -2.5710 7.5520 7.0843 S 0 0 0 0 0 0 -3.4545 6.8711 8.4527 C 0 0 0 0 0 0 -4.1650 5.7477 8.4199 N 0 0 0 0 0 0 -4.7092 5.6432 9.6904 N 0 0 0 0 0 0 -4.3535 6.6431 10.4434 N 0 0 0 0 0 0 -3.5433 7.4120 9.6800 N 0 0 0 0 0 0 -2.9493 8.6284 10.0962 C 0 0 0 0 0 0 -1.5679 8.8723 9.9187 C 0 0 0 0 0 0 -0.9976 10.0840 10.3559 C 0 0 0 0 0 0 -1.8029 11.0534 10.9854 C 0 0 0 0 0 0 -3.1746 10.8087 11.1817 C 0 0 0 0 0 0 -3.7457 9.5985 10.7430 C 0 0 0 0 0 0 -1.2646 12.2295 11.4126 O 0 0 0 0 0 0 -3.5121 1.7094 1.6040 H 0 0 0 0 0 0 -4.8058 2.1062 2.7276 H 0 0 0 0 0 0 -4.8737 2.7072 1.0748 H 0 0 0 0 0 0 -4.0906 4.0988 4.3685 H 0 0 0 0 0 0 -1.9194 4.8742 -0.4458 H 0 0 0 0 0 0 -3.2440 3.7694 -0.3774 H 0 0 0 0 0 0 -2.4063 1.4705 -1.3024 H 0 0 0 0 0 0 -0.4120 -0.1496 -1.1216 H 0 0 0 0 0 0 1.5294 0.8314 0.4150 H 0 0 0 0 0 0 -1.4913 7.2224 1.0540 H 0 0 0 0 0 0 -0.3169 6.7809 2.2900 H 0 0 0 0 0 0 -0.3918 5.8582 0.8238 H 0 0 0 0 0 0 -4.0512 6.2334 5.7097 H 0 0 0 0 0 0 -2.6463 5.3027 6.2108 H 0 0 0 0 0 0 -0.9378 8.1324 9.4466 H 0 0 0 0 0 0 0.0580 10.2561 10.2047 H 0 0 0 0 0 0 -3.7896 11.5502 11.6713 H 0 0 0 0 0 0 -4.7989 9.4159 10.9026 H 0 0 0 0 0 0 -0.3427 12.3233 11.2284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02646458 > 29.4443 > 8.37111e-05 > 1 > ZINC02646458-2490 $$$$ ZINC02646628 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.4449 0.8125 3.7830 C 0 0 0 0 0 0 -0.8064 1.1007 3.1773 O 0 0 0 0 0 0 -1.5378 0.0543 2.6534 C 0 0 0 0 0 0 -1.0543 -1.2743 2.5567 C 0 0 0 0 0 0 -1.8576 -2.2851 1.9965 C 0 0 0 0 0 0 -3.1459 -1.9809 1.5236 C 0 0 0 0 0 0 -3.6365 -0.6656 1.6144 C 0 0 0 0 0 0 -2.8380 0.3545 2.1872 C 0 0 0 0 0 0 -3.2441 1.7101 2.3182 N 0 0 0 0 0 0 -4.4549 2.2694 2.1649 C 0 0 0 0 0 0 -5.4831 1.6525 1.9012 O 0 0 0 0 0 0 -4.5335 3.7828 2.3511 C 0 0 0 0 0 0 -4.8099 4.1567 3.8222 C 0 0 1 0 0 0 -5.3548 3.3661 4.3411 H 0 0 0 0 0 0 -3.5161 4.4398 4.5810 C 0 0 0 0 0 0 -2.5665 3.6607 4.5589 O 0 0 0 0 0 0 -3.4952 5.6009 5.2361 N 0 0 0 0 0 0 -4.5664 6.4578 5.0994 C 0 0 0 0 0 0 -4.5537 7.5902 5.7184 N 0 0 0 0 0 0 -5.6688 8.4067 5.5365 C 0 0 0 0 0 0 -5.6071 9.4841 4.6282 C 0 0 0 0 0 0 -6.7255 10.3183 4.4393 C 0 0 0 0 0 0 -7.9122 10.0896 5.1606 C 0 0 0 0 0 0 -7.9682 9.0315 6.1051 C 0 0 0 0 0 0 -6.8501 8.1942 6.2820 C 0 0 0 0 0 0 -9.1009 8.7976 6.8516 O 0 0 0 0 0 0 -10.0271 9.8780 6.8673 C 0 0 0 0 0 0 -10.2273 10.4030 5.4371 C 0 0 0 0 0 0 -8.9941 10.9111 4.9405 O 0 0 0 0 0 0 -5.7637 5.6776 3.9810 S 0 0 0 0 0 0 -4.1201 -3.2226 0.8280 Cl 0 0 0 0 0 0 0.3390 0.0946 4.5975 H 0 0 0 0 0 0 0.8585 1.7288 4.2041 H 0 0 0 0 0 0 1.1618 0.4317 3.0545 H 0 0 0 0 0 0 -0.0682 -1.5442 2.9007 H 0 0 0 0 0 0 -1.4849 -3.2962 1.9236 H 0 0 0 0 0 0 -4.6261 -0.4671 1.2335 H 0 0 0 0 0 0 -2.5125 2.3143 2.6749 H 0 0 0 0 0 0 -3.6272 4.2573 1.9714 H 0 0 0 0 0 0 -5.3460 4.1442 1.7199 H 0 0 0 0 0 0 -2.6913 5.8678 5.7801 H 0 0 0 0 0 0 -4.7028 9.6716 4.0676 H 0 0 0 0 0 0 -6.6775 11.1340 3.7336 H 0 0 0 0 0 0 -6.9043 7.3893 6.9998 H 0 0 0 0 0 0 -9.6625 10.6694 7.5238 H 0 0 0 0 0 0 -10.9730 9.5260 7.2793 H 0 0 0 0 0 0 -10.9686 11.2022 5.4256 H 0 0 0 0 0 0 -10.5936 9.6120 4.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02646628 > 13_S_30_15_12_14 > -23.6435 > 0.00010641 > 1 > 13_S_30_15_12_14 > 13_S_30_15_12_14 > ZINC02646628-2491 $$$$ ZINC02646630 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.3823 5.8602 -3.9643 C 0 0 0 0 0 0 3.1304 6.1103 -3.3433 O 0 0 0 0 0 0 2.9544 7.3088 -2.6819 C 0 0 0 0 0 0 3.8979 8.3660 -2.7025 C 0 0 0 0 0 0 3.6387 9.5648 -2.0121 C 0 0 0 0 0 0 2.4369 9.7230 -1.3004 C 0 0 0 0 0 0 1.4930 8.6803 -1.2728 C 0 0 0 0 0 0 1.7519 7.4668 -1.9559 C 0 0 0 0 0 0 0.8598 6.3610 -1.9894 N 0 0 0 0 0 0 -0.2416 6.1155 -1.2622 C 0 0 0 0 0 0 -0.6659 6.8403 -0.3668 O 0 0 0 0 0 0 -0.9945 4.8265 -1.5827 C 0 0 0 0 0 0 -0.4804 3.6468 -0.7317 C 0 0 2 0 0 0 -0.0680 3.9885 0.2193 H 0 0 0 0 0 0 0.5891 2.8469 -1.4708 C 0 0 0 0 0 0 1.5601 3.3884 -1.9934 O 0 0 0 0 0 0 0.3670 1.5333 -1.5240 N 0 0 0 0 0 0 -0.8135 1.0398 -1.0109 C 0 0 0 0 0 0 -1.0462 -0.2284 -1.0659 N 0 0 0 0 0 0 -2.2660 -0.6549 -0.5435 C 0 0 0 0 0 0 -2.3224 -1.1904 0.7604 C 0 0 0 0 0 0 -3.5491 -1.6275 1.2956 C 0 0 0 0 0 0 -4.7283 -1.5413 0.5321 C 0 0 0 0 0 0 -4.6720 -1.0399 -0.7946 C 0 0 0 0 0 0 -3.4442 -0.5946 -1.3207 C 0 0 0 0 0 0 -5.7991 -0.9700 -1.5820 O 0 0 0 0 0 0 -6.8927 -1.7501 -1.1118 C 0 0 0 0 0 0 -7.0768 -1.5193 0.3962 C 0 0 0 0 0 0 -5.9148 -1.9599 1.0896 O 0 0 0 0 0 0 -1.7710 2.4419 -0.3703 S 0 0 0 0 0 0 2.1214 11.1992 -0.4662 Cl 0 0 0 0 0 0 4.5652 6.5540 -4.7858 H 0 0 0 0 0 0 5.2032 5.9210 -3.2484 H 0 0 0 0 0 0 4.3816 4.8520 -4.3787 H 0 0 0 0 0 0 4.8270 8.2850 -3.2446 H 0 0 0 0 0 0 4.3599 10.3686 -2.0314 H 0 0 0 0 0 0 0.5782 8.8401 -0.7237 H 0 0 0 0 0 0 1.1746 5.6114 -2.5944 H 0 0 0 0 0 0 -0.9417 4.6136 -2.6517 H 0 0 0 0 0 0 -2.0482 5.0057 -1.3662 H 0 0 0 0 0 0 1.0251 0.9205 -1.9768 H 0 0 0 0 0 0 -1.4253 -1.2622 1.3581 H 0 0 0 0 0 0 -3.5894 -2.0249 2.2987 H 0 0 0 0 0 0 -3.4124 -0.2106 -2.3294 H 0 0 0 0 0 0 -6.7137 -2.8052 -1.3239 H 0 0 0 0 0 0 -7.7926 -1.4593 -1.6538 H 0 0 0 0 0 0 -7.9393 -2.0755 0.7637 H 0 0 0 0 0 0 -7.2575 -0.4644 0.6081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02646630 > 13_R_30_15_12_14 > -23.6649 > 8.68306e-05 > 1 > 13_R_30_15_12_14 > 13_R_30_15_12_14 > ZINC02646630-2492 $$$$ ZINC02647319 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 7.0982 -1.3128 2.5961 C 0 0 0 0 0 0 5.7889 -0.6522 2.4940 N 0 0 0 0 0 0 4.9807 -0.6982 3.7191 C 0 0 0 0 0 0 5.3617 -0.0359 1.3440 C 0 0 0 0 0 0 6.2710 0.0313 -0.0608 S 0 0 0 0 0 0 3.7386 0.6792 1.4636 S 0 0 0 0 0 0 3.4773 1.4973 -0.1494 C 0 0 0 0 0 0 2.1249 2.1961 -0.2517 C 0 0 0 0 0 0 2.0691 3.3245 -0.7342 O 0 0 0 0 0 0 1.0622 1.5089 0.2053 N 0 0 0 0 0 0 -0.3066 1.8881 0.2411 C 0 0 0 0 0 0 -0.8677 2.8766 -0.6021 C 0 0 0 0 0 0 -2.2397 3.1857 -0.5229 C 0 0 0 0 0 0 -3.0748 2.5155 0.4010 C 0 0 0 0 0 0 -2.5180 1.5100 1.2195 C 0 0 0 0 0 0 -1.1466 1.1995 1.1410 C 0 0 0 0 0 0 -4.5431 2.8243 0.4912 C 0 0 0 0 0 0 -5.3431 1.9440 0.8027 O 0 0 0 0 0 0 -4.8511 4.1139 0.2871 N 0 0 0 0 0 0 -6.1057 4.7769 0.2591 C 0 0 0 0 0 0 -7.3530 4.1372 0.4593 C 0 0 0 0 0 0 -8.5452 4.8824 0.4113 C 0 0 0 0 0 0 -8.5011 6.2656 0.1630 C 0 0 0 0 0 0 -7.2643 6.9064 -0.0389 C 0 0 0 0 0 0 -6.0560 6.1668 0.0068 C 0 0 0 0 0 0 -4.8055 6.7222 -0.1847 O 0 0 0 0 0 0 -4.7210 8.1189 -0.4289 C 0 0 0 0 0 0 7.9040 -0.6000 2.4138 H 0 0 0 0 0 0 7.2728 -1.7531 3.5775 H 0 0 0 0 0 0 7.1830 -2.1161 1.8625 H 0 0 0 0 0 0 4.0403 -1.2228 3.5443 H 0 0 0 0 0 0 5.4884 -1.2160 4.5328 H 0 0 0 0 0 0 4.7565 0.3088 4.0740 H 0 0 0 0 0 0 3.5371 0.7686 -0.9581 H 0 0 0 0 0 0 4.2597 2.2400 -0.3129 H 0 0 0 0 0 0 1.2832 0.6301 0.6461 H 0 0 0 0 0 0 -0.2664 3.4032 -1.3284 H 0 0 0 0 0 0 -2.6418 3.9337 -1.1912 H 0 0 0 0 0 0 -3.1502 0.9740 1.9142 H 0 0 0 0 0 0 -0.7495 0.4284 1.7849 H 0 0 0 0 0 0 -4.0669 4.7243 0.1159 H 0 0 0 0 0 0 -7.4257 3.0778 0.6509 H 0 0 0 0 0 0 -9.4940 4.3888 0.5656 H 0 0 0 0 0 0 -9.4179 6.8362 0.1265 H 0 0 0 0 0 0 -7.2715 7.9684 -0.2283 H 0 0 0 0 0 0 -5.2456 8.3963 -1.3442 H 0 0 0 0 0 0 -5.1206 8.6950 0.4068 H 0 0 0 0 0 0 -3.6751 8.4001 -0.5516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02647319 > -2.27689 > 0.000125476 > 1 > ZINC02647319-2493 $$$$ ZINC02647951 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.9198 -2.2200 -5.6684 C 0 0 0 0 0 0 -4.4472 -3.5114 -5.4779 C 0 0 0 0 0 0 -4.8621 -3.9175 -4.1956 C 0 0 0 0 0 0 -4.7448 -3.0361 -3.1034 C 0 0 0 0 0 0 -4.2103 -1.7395 -3.2847 C 0 0 0 0 0 0 -3.8056 -1.3343 -4.5791 C 0 0 0 0 0 0 -4.1509 -0.8862 -2.1518 N 0 0 0 0 0 0 -3.2875 0.1066 -1.8952 C 0 0 0 0 0 0 -2.4055 0.4745 -2.6702 O 0 0 0 0 0 0 -3.4380 0.7848 -0.5314 C 0 0 0 0 0 0 -2.1452 1.2944 -0.0742 N 0 0 0 0 0 0 -1.7751 2.5743 -0.1360 C 0 0 0 0 0 0 -2.4284 3.5114 -0.5945 O 0 0 0 0 0 0 -0.3987 2.7069 0.5168 C 0 0 0 0 0 0 -0.3520 3.7309 1.6605 C 0 0 0 0 0 0 0.0465 5.0594 1.0003 C 0 0 0 0 0 0 0.6778 4.7086 -0.3588 C 0 0 0 0 0 0 0.6945 3.1770 -0.4526 C 0 0 0 0 0 0 -0.2311 1.3372 0.9584 N 0 0 0 0 0 0 -1.2593 0.5613 0.6102 C 0 0 0 0 0 0 -1.3691 -0.6282 0.8955 O 0 0 0 0 0 0 -5.2604 -3.5779 -1.5003 S 0 0 0 0 0 0 -3.7578 -4.2887 -0.9168 C 0 0 0 0 0 0 -2.8460 -3.5043 -0.1839 C 0 0 0 0 0 0 -1.6391 -4.0691 0.2709 C 0 0 0 0 0 0 -1.3467 -5.4195 -0.0020 C 0 0 0 0 0 0 -2.2624 -6.2055 -0.7293 C 0 0 0 0 0 0 -3.4696 -5.6407 -1.1872 C 0 0 0 0 0 0 0.1308 -6.1121 0.5549 Cl 0 0 0 0 0 0 -3.6046 -1.9033 -6.6523 H 0 0 0 0 0 0 -4.5357 -4.1886 -6.3152 H 0 0 0 0 0 0 -5.2693 -4.9069 -4.0489 H 0 0 0 0 0 0 -3.4111 -0.3442 -4.7551 H 0 0 0 0 0 0 -4.7594 -1.1629 -1.3957 H 0 0 0 0 0 0 -3.8424 0.0829 0.1997 H 0 0 0 0 0 0 -4.1665 1.5919 -0.6241 H 0 0 0 0 0 0 -1.3003 3.8164 2.1941 H 0 0 0 0 0 0 0.4057 3.4447 2.3909 H 0 0 0 0 0 0 0.7321 5.6252 1.6324 H 0 0 0 0 0 0 -0.8361 5.6821 0.8439 H 0 0 0 0 0 0 1.6783 5.1287 -0.4685 H 0 0 0 0 0 0 0.0648 5.1219 -1.1618 H 0 0 0 0 0 0 1.6674 2.8002 -0.1347 H 0 0 0 0 0 0 0.5321 2.8337 -1.4764 H 0 0 0 0 0 0 0.5647 1.0022 1.4761 H 0 0 0 0 0 0 -3.0607 -2.4691 0.0312 H 0 0 0 0 0 0 -0.9390 -3.4624 0.8274 H 0 0 0 0 0 0 -2.0360 -7.2410 -0.9359 H 0 0 0 0 0 0 -4.1705 -6.2430 -1.7461 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02647951 > -26.349 > 0.00010057 > 1 > ZINC02647951-2494 $$$$ ZINC02648043 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.0587 4.8670 3.6797 C 0 0 0 0 0 0 -5.8930 4.5473 2.7323 C 0 0 1 0 0 0 -5.4290 5.4911 2.4406 H 0 0 0 0 0 0 -4.8305 3.7004 3.4359 C 0 0 0 0 0 0 -4.7608 2.4852 3.2433 O 0 0 0 0 0 0 -4.0225 4.4165 4.2182 O 0 0 0 0 0 0 -2.9180 3.7775 4.8359 C 0 0 0 0 0 0 -2.1188 4.7442 5.6876 C 0 0 0 0 0 0 -0.7222 4.8478 5.5210 C 0 0 0 0 0 0 0.0218 5.7392 6.3192 C 0 0 0 0 0 0 -0.6271 6.5268 7.2894 C 0 0 0 0 0 0 -2.0207 6.4223 7.4621 C 0 0 0 0 0 0 -2.7656 5.5312 6.6640 C 0 0 0 0 0 0 0.2838 7.6171 8.2668 Cl 0 0 0 0 0 0 -6.4039 3.8841 1.5296 N 0 0 1 0 0 0 -5.6312 4.1767 0.0245 S 0 0 0 0 0 0 -5.4876 5.6328 -0.1146 O 0 0 0 0 0 0 -6.3578 3.3861 -0.9778 O 0 0 0 0 0 0 -4.0074 3.4514 0.2455 C 0 0 0 0 0 0 -3.8315 2.0682 0.0549 C 0 0 0 0 0 0 -2.5753 1.4833 0.3105 C 0 0 0 0 0 0 -1.5015 2.2764 0.7717 C 0 0 0 0 0 0 -1.6787 3.6738 0.9204 C 0 0 0 0 0 0 -2.9308 4.2611 0.6547 C 0 0 0 0 0 0 -0.2642 1.6333 1.0325 N 0 0 0 0 0 0 0.6469 1.9590 1.9643 C 0 0 0 0 0 0 0.5194 2.8828 2.7643 O 0 0 0 0 0 0 1.8920 1.0851 2.0201 C 0 0 0 0 0 0 -7.7923 5.5081 3.1898 H 0 0 0 0 0 0 -7.5718 3.9612 4.0050 H 0 0 0 0 0 0 -6.7111 5.3913 4.5708 H 0 0 0 0 0 0 -3.2675 2.9593 5.4674 H 0 0 0 0 0 0 -2.2712 3.3438 4.0708 H 0 0 0 0 0 0 -0.2158 4.2474 4.7788 H 0 0 0 0 0 0 1.0910 5.8189 6.1871 H 0 0 0 0 0 0 -2.5161 7.0272 8.2073 H 0 0 0 0 0 0 -3.8348 5.4544 6.7986 H 0 0 0 0 0 0 -6.4969 2.8799 1.6792 H 0 0 0 0 0 0 -4.6672 1.4634 -0.2662 H 0 0 0 0 0 0 -2.4562 0.4178 0.1774 H 0 0 0 0 0 0 -0.8651 4.3069 1.2449 H 0 0 0 0 0 0 -3.0774 5.3233 0.7875 H 0 0 0 0 0 0 -0.0831 0.7888 0.5134 H 0 0 0 0 0 0 2.4057 1.0855 1.0588 H 0 0 0 0 0 0 2.5848 1.4603 2.7741 H 0 0 0 0 0 0 1.6296 0.0600 2.2813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02648043 > 2_S_15_4_1_3 > -39.7327 > 8.8711e-05 > 1 > 2_S_15_4_1_3 > 15_S_16_2_38 > 2_S_15_4_1_3 > 15_S_16_2_38 > ZINC02648043-2495 $$$$ ZINC02649209 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.9129 8.6546 -1.0885 C 0 0 0 0 0 0 8.8505 9.4875 -0.6571 O 0 0 0 0 0 0 7.6308 8.9553 -0.4537 C 0 0 0 0 0 0 7.4056 7.7559 -0.6346 O 0 0 0 0 0 0 6.6284 9.9338 -0.0039 C 0 0 0 0 0 0 6.8746 11.3381 0.1616 C 0 0 0 0 0 0 5.8040 12.0311 0.5871 C 0 0 0 0 0 0 4.4085 11.0430 0.8112 S 0 0 0 0 0 0 5.3119 9.6036 0.3138 C 0 0 0 0 0 0 4.7663 8.3545 0.2632 N 0 0 0 0 0 0 3.5165 7.9326 0.5276 C 0 0 0 0 0 0 2.5868 8.6596 0.8700 O 0 0 0 0 0 0 3.2523 6.4386 0.3639 C 0 0 0 0 0 0 4.7502 5.4001 0.2994 S 0 0 0 0 0 0 4.0496 3.7678 0.2354 C 0 0 0 0 0 0 2.7494 3.6704 -0.0040 N 0 0 0 0 0 0 2.2391 2.4305 -0.0574 C 0 0 0 0 0 0 0.8655 2.2425 -0.3066 C 0 0 0 0 0 0 0.3077 0.9511 -0.3689 C 0 0 0 0 0 0 1.1282 -0.1765 -0.1816 C 0 0 0 0 0 0 2.5040 -0.0110 0.0695 C 0 0 0 0 0 0 3.0557 1.2891 0.1340 C 0 0 0 0 0 0 4.4180 1.5429 0.3807 C 0 0 0 0 0 0 4.9129 2.7802 0.4300 N 0 0 0 0 0 0 5.3139 0.5697 0.5855 N 0 0 0 0 0 0 6.0081 13.4788 0.7706 C 0 0 0 0 0 0 7.4543 13.6723 0.2503 C 0 0 0 0 0 0 8.0390 12.2558 -0.0209 C 0 0 0 0 0 0 10.8235 9.2423 -1.2020 H 0 0 0 0 0 0 10.1056 7.8633 -0.3627 H 0 0 0 0 0 0 9.6808 8.1955 -2.0504 H 0 0 0 0 0 0 5.4017 7.6100 -0.0044 H 0 0 0 0 0 0 2.6735 6.2923 -0.5481 H 0 0 0 0 0 0 2.6299 6.1075 1.1957 H 0 0 0 0 0 0 0.2421 3.1115 -0.4510 H 0 0 0 0 0 0 -0.7483 0.8265 -0.5619 H 0 0 0 0 0 0 0.7009 -1.1697 -0.2326 H 0 0 0 0 0 0 3.1268 -0.8816 0.2061 H 0 0 0 0 0 0 5.0330 -0.3819 0.7491 H 0 0 0 0 0 0 6.2479 0.8320 0.8613 H 0 0 0 0 0 0 5.2829 14.0609 0.2009 H 0 0 0 0 0 0 5.9202 13.7462 1.8242 H 0 0 0 0 0 0 7.4232 14.2308 -0.6860 H 0 0 0 0 0 0 8.0682 14.2457 0.9454 H 0 0 0 0 0 0 8.4579 12.1863 -1.0253 H 0 0 0 0 0 0 8.8313 12.0202 0.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02649209 > -96.7246 > 0.000178149 > 1 > ZINC02649209-2496 $$$$ ZINC02650057 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2874 0.8657 -0.6896 C 0 0 0 0 0 0 2.3171 1.3033 0.7868 C 0 0 0 0 0 0 3.4854 2.2714 1.0345 C 0 0 0 0 0 0 0.9794 1.9239 1.2540 C 0 0 0 0 0 0 -0.1901 0.9327 1.2772 C 0 0 0 0 0 0 -0.0765 -0.1138 1.9102 O 0 0 0 0 0 0 -1.2895 1.3032 0.5969 N 0 0 0 0 0 0 -2.5225 0.6169 0.4170 C 0 0 0 0 0 0 -2.7144 -0.7566 0.7035 C 0 0 0 0 0 0 -3.9661 -1.3630 0.4835 C 0 0 0 0 0 0 -5.0413 -0.6123 -0.0368 C 0 0 0 0 0 0 -4.8522 0.7552 -0.3282 C 0 0 0 0 0 0 -3.6011 1.3617 -0.1063 C 0 0 0 0 0 0 -6.3563 -1.2389 -0.2668 C 0 0 0 0 0 0 -6.8526 -2.1545 0.5940 C 0 0 0 0 0 0 -8.3838 -3.0237 0.3754 S 0 0 0 0 0 0 -8.8963 -2.4337 -1.1965 C 0 0 0 0 0 0 -9.9937 -2.8276 -1.8461 N 0 0 0 0 0 0 -9.9937 -2.1156 -3.0289 N 0 0 0 0 0 0 -8.8965 -1.3555 -2.9849 C 0 0 0 0 0 0 -8.1724 -1.5152 -1.8584 N 0 0 0 0 0 0 -6.9834 -0.9086 -1.4617 N 0 0 0 0 0 0 -8.5099 -0.4078 -4.0767 C 0 0 0 0 0 0 -7.2894 -0.8694 -4.8552 C 0 0 0 0 0 0 -7.4288 -1.8189 -5.8901 C 0 0 0 0 0 0 -6.2979 -2.2523 -6.6095 C 0 0 0 0 0 0 -5.0240 -1.7391 -6.2965 C 0 0 0 0 0 0 -4.8816 -0.7937 -5.2621 C 0 0 0 0 0 0 -6.0113 -0.3599 -4.5436 C 0 0 0 0 0 0 -5.8656 0.5362 -3.5375 F 0 0 0 0 0 0 1.5221 0.1095 -0.8694 H 0 0 0 0 0 0 2.0882 1.7076 -1.3532 H 0 0 0 0 0 0 3.2413 0.4287 -0.9871 H 0 0 0 0 0 0 2.5046 0.4124 1.3900 H 0 0 0 0 0 0 3.5565 2.5425 2.0885 H 0 0 0 0 0 0 4.4373 1.8200 0.7522 H 0 0 0 0 0 0 3.3715 3.1917 0.4608 H 0 0 0 0 0 0 0.7351 2.7896 0.6376 H 0 0 0 0 0 0 1.0895 2.2974 2.2728 H 0 0 0 0 0 0 -1.2382 2.2159 0.1761 H 0 0 0 0 0 0 -1.9158 -1.3732 1.0871 H 0 0 0 0 0 0 -4.0861 -2.4136 0.7042 H 0 0 0 0 0 0 -5.6676 1.3501 -0.7128 H 0 0 0 0 0 0 -3.4836 2.4106 -0.3354 H 0 0 0 0 0 0 -6.3205 -2.4034 1.5006 H 0 0 0 0 0 0 -6.5220 -0.3033 -2.1336 H 0 0 0 0 0 0 -9.3505 -0.2980 -4.7628 H 0 0 0 0 0 0 -8.3405 0.5792 -3.6461 H 0 0 0 0 0 0 -8.4027 -2.2235 -6.1296 H 0 0 0 0 0 0 -6.4077 -2.9823 -7.3994 H 0 0 0 0 0 0 -4.1560 -2.0740 -6.8461 H 0 0 0 0 0 0 -3.9053 -0.4034 -5.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC02650057 > 16.4296 > 9.09102e-05 > 1 > ZINC02650057-2497 $$$$ ZINC02651463 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 9.1765 -3.8442 -4.2871 C 0 0 0 0 0 0 10.3416 -4.3143 -3.4318 C 0 0 0 0 0 0 11.0263 -5.4946 -3.7920 C 0 0 0 0 0 0 12.1071 -5.9563 -3.0180 C 0 0 0 0 0 0 12.5107 -5.2360 -1.8794 C 0 0 0 0 0 0 11.8330 -4.0575 -1.5156 C 0 0 0 0 0 0 10.7404 -3.5904 -2.2804 C 0 0 0 0 0 0 10.0960 -2.4497 -1.9607 N 0 0 0 0 0 0 9.6522 -1.8727 -0.7952 C 0 0 0 0 0 0 8.8874 -0.8177 -0.9976 N 0 0 0 0 0 0 8.4682 -0.2775 0.1432 C 0 0 0 0 0 0 8.7368 -0.6851 1.3796 N 0 0 0 0 0 0 9.5025 -1.7531 1.3825 C 0 0 0 0 0 0 10.0148 -2.4058 0.3626 N 0 0 0 0 0 0 9.8171 -2.2365 2.6119 N 0 0 0 0 0 0 7.5347 0.9038 0.0179 C 0 0 0 0 0 0 5.8238 0.3045 -0.1146 S 0 0 0 0 0 0 5.0125 1.8636 -0.2017 C 0 0 0 0 0 0 5.6280 3.0543 -0.2398 N 0 0 0 0 0 0 4.6360 4.0545 -0.3101 N 0 0 0 0 0 0 3.4722 3.4508 -0.3132 C 0 0 0 0 0 0 3.6988 2.1003 -0.2466 N 0 0 0 0 0 0 2.6429 1.3042 -0.2378 C 0 0 0 0 0 0 2.5541 -0.1075 -0.1752 C 0 0 0 0 0 0 1.2672 -0.7027 -0.1814 C 0 0 0 0 0 0 0.0798 0.0741 -0.2482 C 0 0 0 0 0 0 0.1336 1.4843 -0.3113 C 0 0 0 0 0 0 1.4199 2.0436 -0.3033 C 0 0 0 0 0 0 1.7209 3.7920 -0.3746 S 0 0 0 0 0 0 9.4119 -2.8893 -4.7573 H 0 0 0 0 0 0 8.9458 -4.5606 -5.0756 H 0 0 0 0 0 0 8.2817 -3.7213 -3.6759 H 0 0 0 0 0 0 10.7257 -6.0544 -4.6654 H 0 0 0 0 0 0 12.6268 -6.8612 -3.2982 H 0 0 0 0 0 0 13.3411 -5.5839 -1.2832 H 0 0 0 0 0 0 12.1613 -3.5136 -0.6421 H 0 0 0 0 0 0 9.6587 -2.0048 -2.7478 H 0 0 0 0 0 0 10.5670 -2.9051 2.6598 H 0 0 0 0 0 0 9.6392 -1.6367 3.3991 H 0 0 0 0 0 0 7.7953 1.4917 -0.8631 H 0 0 0 0 0 0 7.6371 1.5531 0.8885 H 0 0 0 0 0 0 3.4187 -0.7484 -0.1224 H 0 0 0 0 0 0 1.1884 -1.7796 -0.1335 H 0 0 0 0 0 0 -0.8807 -0.4217 -0.2502 H 0 0 0 0 0 0 -0.7582 2.0922 -0.3621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02651463 > -193.26 > 0.000105266 > 1 > ZINC02651463-2498 $$$$ ZINC02652059 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2860 0.5120 -2.5960 C 0 0 0 0 0 0 -0.5808 1.2767 -3.5973 C 0 0 0 0 0 0 -1.1957 2.4984 -3.2095 C 0 0 0 0 0 0 -1.9651 3.2251 -4.1481 C 0 0 0 0 0 0 -2.1121 2.7600 -5.4643 C 0 0 0 0 0 0 -1.5134 1.5490 -5.8475 C 0 0 0 0 0 0 -0.7616 0.7891 -4.9254 C 0 0 0 0 0 0 -0.1973 -0.4956 -5.3835 N 0 3 0 0 0 0 0.3009 -0.5296 -6.5038 O 0 0 0 0 0 0 -0.2848 -1.4706 -4.6436 O 0 5 0 0 0 0 -1.0660 2.9326 -1.8606 N 0 0 0 0 0 0 -1.1108 4.1754 -1.3500 C 0 0 0 0 0 0 -1.2993 5.1915 -2.0137 O 0 0 0 0 0 0 -0.9035 4.2972 0.1594 C 0 0 0 0 0 0 -0.1781 2.8161 0.9486 S 0 0 0 0 0 0 -0.1102 3.4017 2.6043 C 0 0 0 0 0 0 0.4574 2.6816 3.5722 N 0 0 0 0 0 0 0.8997 1.7777 3.5198 H 0 0 0 0 0 0 0.3227 3.4278 4.6782 C 0 0 0 0 0 0 -0.3125 4.5766 4.4027 N 0 0 0 0 0 0 -0.5950 4.5587 3.0498 N 0 0 0 0 0 0 0.8009 3.0503 6.0182 C 0 0 0 0 0 0 0.5779 3.9525 7.0850 C 0 0 0 0 0 0 1.0082 3.6544 8.3878 C 0 0 0 0 0 0 1.6708 2.4444 8.6434 C 0 0 0 0 0 0 1.9021 1.5344 7.5966 C 0 0 0 0 0 0 1.4740 1.8190 6.2729 C 0 0 0 0 0 0 1.6884 0.9418 5.2249 O 0 0 0 0 0 0 2.3636 -0.2834 5.4808 C 0 0 0 0 0 0 0.7246 4.7699 9.6714 Cl 0 0 0 0 0 0 -0.3110 -0.2364 -2.0741 H 0 0 0 0 0 0 1.1134 0.0042 -3.0915 H 0 0 0 0 0 0 0.7476 1.1642 -1.8552 H 0 0 0 0 0 0 -2.4590 4.1465 -3.8748 H 0 0 0 0 0 0 -2.6950 3.3281 -6.1750 H 0 0 0 0 0 0 -1.6414 1.1872 -6.8580 H 0 0 0 0 0 0 -0.8182 2.2268 -1.1829 H 0 0 0 0 0 0 -0.2580 5.1556 0.3502 H 0 0 0 0 0 0 -1.8684 4.5166 0.6178 H 0 0 0 0 0 0 0.0696 4.8901 6.9103 H 0 0 0 0 0 0 2.0017 2.2156 9.6460 H 0 0 0 0 0 0 2.4154 0.6187 7.8456 H 0 0 0 0 0 0 1.8137 -0.9028 6.1909 H 0 0 0 0 0 0 2.4487 -0.8481 4.5523 H 0 0 0 0 0 0 3.3746 -0.1131 5.8537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02652059 > -7.77553 > 0.000110768 > 1 > ZINC02652059-2499 $$$$ ZINC02652314 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.8338 -12.2833 0.8291 C 0 0 0 0 0 0 3.8864 -12.5118 -0.3368 C 0 0 0 0 0 0 3.9327 -13.7412 -1.0285 C 0 0 0 0 0 0 3.0710 -13.9808 -2.1150 C 0 0 0 0 0 0 2.1549 -12.9909 -2.5138 C 0 0 0 0 0 0 2.1023 -11.7632 -1.8277 C 0 0 0 0 0 0 2.9685 -11.5114 -0.7411 C 0 0 0 0 0 0 2.9148 -10.3466 -0.0677 N 0 0 0 0 0 0 2.6841 -9.0245 -0.4295 C 0 0 0 0 0 0 2.3423 -8.6096 -1.6535 N 0 0 0 0 0 0 2.1786 -7.2332 -1.7116 N 0 0 0 0 0 0 2.4047 -6.6466 -0.5308 C 0 0 0 0 0 0 2.8438 -7.7495 0.7664 S 0 0 0 0 0 0 2.2938 -4.9136 -0.2269 S 0 0 0 0 0 0 1.7742 -4.3539 -1.8888 C 0 0 0 0 0 0 1.5582 -2.8455 -2.0234 C 0 0 0 0 0 0 1.1182 -2.4034 -3.0811 O 0 0 0 0 0 0 1.8655 -2.0962 -0.9497 N 0 0 0 0 0 0 1.7798 -0.6910 -0.7530 C 0 0 0 0 0 0 1.5805 0.2449 -1.7939 C 0 0 0 0 0 0 1.5217 1.6231 -1.5117 C 0 0 0 0 0 0 1.6634 2.1056 -0.1896 C 0 0 0 0 0 0 1.8696 1.1622 0.8439 C 0 0 0 0 0 0 1.9302 -0.2164 0.5652 C 0 0 0 0 0 0 1.6060 3.4362 0.0803 N 0 0 0 0 0 0 1.7021 4.4592 -0.9587 C 0 0 0 0 0 0 1.4333 3.9658 1.4310 C 0 0 0 0 0 0 4.2738 -12.1710 1.7575 H 0 0 0 0 0 0 5.5231 -13.1190 0.9514 H 0 0 0 0 0 0 5.4277 -11.3836 0.6653 H 0 0 0 0 0 0 4.6315 -14.5091 -0.7308 H 0 0 0 0 0 0 3.1119 -14.9235 -2.6417 H 0 0 0 0 0 0 1.4897 -13.1704 -3.3455 H 0 0 0 0 0 0 1.3856 -11.0200 -2.1450 H 0 0 0 0 0 0 3.2952 -10.4257 0.8604 H 0 0 0 0 0 0 0.8442 -4.8543 -2.1615 H 0 0 0 0 0 0 2.5244 -4.6538 -2.6214 H 0 0 0 0 0 0 2.1700 -2.6410 -0.1559 H 0 0 0 0 0 0 1.4730 -0.0637 -2.8221 H 0 0 0 0 0 0 1.3563 2.2990 -2.3359 H 0 0 0 0 0 0 1.9958 1.4798 1.8670 H 0 0 0 0 0 0 2.0917 -0.9052 1.3809 H 0 0 0 0 0 0 0.7619 4.5357 -1.5064 H 0 0 0 0 0 0 1.9325 5.4424 -0.5467 H 0 0 0 0 0 0 2.4952 4.2181 -1.6679 H 0 0 0 0 0 0 2.3708 3.9093 1.9855 H 0 0 0 0 0 0 1.1085 5.0070 1.4246 H 0 0 0 0 0 0 0.6756 3.4003 1.9751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02652314 > -19.842 > 8.87568e-05 > 1 > ZINC02652314-2500 $$$$ ZINC02652866 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3149 -5.8302 0.0326 C 0 0 0 0 0 0 -1.5479 -4.5608 -0.3675 C 0 0 0 0 0 0 -2.4263 -3.6553 -1.2486 C 0 0 0 0 0 0 -1.0035 -3.8315 0.8837 C 0 0 0 0 0 0 -0.2084 -2.6418 0.5515 N 0 0 0 0 0 0 -0.6852 -1.3882 0.7742 C 0 0 0 0 0 0 -1.8020 -1.1509 1.2357 O 0 0 0 0 0 0 0.2595 -0.2676 0.4257 C 0 0 0 0 0 0 -0.1222 1.0691 0.6824 C 0 0 0 0 0 0 0.7531 2.1301 0.3962 C 0 0 0 0 0 0 2.0212 1.8568 -0.1406 C 0 0 0 0 0 0 2.4091 0.5290 -0.4019 C 0 0 0 0 0 0 1.5322 -0.5592 -0.1420 C 0 0 0 0 0 0 1.8519 -2.0039 -0.3877 C 0 0 0 0 0 0 1.0153 -2.9275 -0.0237 N 0 0 0 0 0 0 3.1124 -2.4333 -1.0789 C 0 0 0 0 0 0 3.8944 -1.6853 -1.6640 O 0 0 0 0 0 0 3.2686 -3.7709 -1.0216 O 0 0 0 0 0 0 4.3608 -4.4006 -1.6827 C 0 0 0 0 0 0 4.2041 -5.9230 -1.5977 C 0 0 0 0 0 0 5.0669 -6.6433 -2.0935 O 0 0 0 0 0 0 3.1064 -6.3740 -0.9668 N 0 0 0 0 0 0 2.6559 -7.6960 -0.7174 C 0 0 0 0 0 0 3.2440 -8.8645 -1.2600 C 0 0 0 0 0 0 2.7075 -10.1315 -0.9555 C 0 0 0 0 0 0 1.5836 -10.2422 -0.1141 C 0 0 0 0 0 0 0.9939 -9.0820 0.4234 C 0 0 0 0 0 0 1.5290 -7.8162 0.1211 C 0 0 0 0 0 0 0.9593 -6.7015 0.6400 F 0 0 0 0 0 0 -3.1960 -5.5908 0.6290 H 0 0 0 0 0 0 -2.6484 -6.3831 -0.8460 H 0 0 0 0 0 0 -1.6883 -6.5012 0.6209 H 0 0 0 0 0 0 -0.6953 -4.8791 -0.9696 H 0 0 0 0 0 0 -1.8610 -2.8113 -1.6442 H 0 0 0 0 0 0 -2.8253 -4.2020 -2.1033 H 0 0 0 0 0 0 -3.2699 -3.2533 -0.6861 H 0 0 0 0 0 0 -0.3699 -4.5115 1.4552 H 0 0 0 0 0 0 -1.8301 -3.5886 1.5544 H 0 0 0 0 0 0 -1.0929 1.2825 1.1091 H 0 0 0 0 0 0 0.4546 3.1493 0.5974 H 0 0 0 0 0 0 2.7029 2.6684 -0.3515 H 0 0 0 0 0 0 3.4011 0.3934 -0.7989 H 0 0 0 0 0 0 4.3976 -4.1117 -2.7348 H 0 0 0 0 0 0 5.3048 -4.1081 -1.2204 H 0 0 0 0 0 0 2.5189 -5.6438 -0.5841 H 0 0 0 0 0 0 4.1014 -8.8175 -1.9139 H 0 0 0 0 0 0 3.1611 -11.0199 -1.3718 H 0 0 0 0 0 0 1.1740 -11.2150 0.1175 H 0 0 0 0 0 0 0.1312 -9.1584 1.0683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02652866 > 40.3342 > 9.16222e-05 > 1 > ZINC02652866-2501 $$$$ ZINC02653631 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.0646 -7.9914 1.3016 C 0 0 0 0 0 0 11.8717 -7.7856 2.0201 C 0 0 0 0 0 0 10.7819 -7.1358 1.4087 C 0 0 0 0 0 0 10.8788 -6.6819 0.0747 C 0 0 0 0 0 0 12.0746 -6.8979 -0.6423 C 0 0 0 0 0 0 13.1645 -7.5478 -0.0307 C 0 0 0 0 0 0 9.8510 -6.0694 -0.5421 N 0 0 0 0 0 0 8.8384 -5.2133 -0.1235 C 0 0 0 0 0 0 8.6238 -4.8355 1.1408 N 0 0 0 0 0 0 7.5396 -3.9772 1.2527 N 0 0 0 0 0 0 6.9680 -3.7272 0.0694 C 0 0 0 0 0 0 7.7219 -4.5369 -1.2973 S 0 0 0 0 0 0 5.5687 -2.6831 -0.1752 S 0 0 0 0 0 0 5.3128 -2.1219 1.5465 C 0 0 0 0 0 0 4.1454 -1.1528 1.7417 C 0 0 0 0 0 0 3.9780 -0.6428 2.8460 O 0 0 0 0 0 0 3.3727 -0.9177 0.6664 N 0 0 0 0 0 0 2.2324 -0.0804 0.5194 C 0 0 0 0 0 0 1.5034 0.4594 1.6068 C 0 0 0 0 0 0 0.3790 1.2745 1.3741 C 0 0 0 0 0 0 -0.0358 1.5589 0.0606 C 0 0 0 0 0 0 0.6691 0.9959 -1.0339 C 0 0 0 0 0 0 1.7997 0.1911 -0.7965 C 0 0 0 0 0 0 0.2764 1.2261 -2.3332 O 0 0 0 0 0 0 -1.0438 1.7419 -2.4656 C 0 0 0 0 0 0 -1.2545 2.8811 -1.4561 C 0 0 0 0 0 0 -1.1291 2.3717 -0.1332 O 0 0 0 0 0 0 13.9006 -8.4893 1.7719 H 0 0 0 0 0 0 11.7888 -8.1259 3.0418 H 0 0 0 0 0 0 9.8735 -6.9948 1.9759 H 0 0 0 0 0 0 12.1734 -6.5627 -1.6642 H 0 0 0 0 0 0 14.0785 -7.7049 -0.5844 H 0 0 0 0 0 0 9.9138 -6.1143 -1.5463 H 0 0 0 0 0 0 6.2208 -1.6343 1.9035 H 0 0 0 0 0 0 5.1428 -2.9880 2.1871 H 0 0 0 0 0 0 3.6950 -1.3859 -0.1685 H 0 0 0 0 0 0 1.7825 0.2633 2.6309 H 0 0 0 0 0 0 -0.1651 1.6898 2.2093 H 0 0 0 0 0 0 2.3292 -0.2188 -1.6435 H 0 0 0 0 0 0 -1.1801 2.1061 -3.4839 H 0 0 0 0 0 0 -1.7710 0.9441 -2.3072 H 0 0 0 0 0 0 -0.5297 3.6807 -1.6159 H 0 0 0 0 0 0 -2.2472 3.3157 -1.5744 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02653631 > -3.43727 > 0.000138077 > 1 > ZINC02653631-2502 $$$$ ZINC02653785 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6464 11.2569 -2.3005 C 0 0 0 0 0 0 0.3092 11.2432 -0.8365 C 0 0 0 0 0 0 0.1030 10.1363 0.0389 C 0 0 0 0 0 0 -0.1425 10.7106 1.2493 C 0 0 0 0 0 0 -0.1195 12.0787 1.0992 N 0 0 0 0 0 0 0.1595 12.4017 -0.1911 N 0 0 0 0 0 0 -0.3498 13.1234 2.0808 C 0 0 0 0 0 0 -1.8309 13.2706 2.3867 C 0 0 0 0 0 0 -2.7102 13.7525 1.3941 C 0 0 0 0 0 0 -4.0848 13.8865 1.6694 C 0 0 0 0 0 0 -4.5856 13.5400 2.9391 C 0 0 0 0 0 0 -3.7114 13.0590 3.9330 C 0 0 0 0 0 0 -2.3364 12.9246 3.6582 C 0 0 0 0 0 0 -0.4518 9.9590 2.7716 Cl 0 0 0 0 0 0 0.2093 8.6809 -0.3079 C 0 0 0 0 0 0 0.8926 8.3306 -1.2675 O 0 0 0 0 0 0 -0.5490 7.8522 0.4323 N 0 0 0 0 0 0 -0.6688 6.4373 0.3677 C 0 0 0 0 0 0 -1.7792 5.8544 1.0126 C 0 0 0 0 0 0 -1.9591 4.4582 1.0088 C 0 0 0 0 0 0 -1.0221 3.6155 0.3760 C 0 0 0 0 0 0 0.0934 4.1976 -0.2709 C 0 0 0 0 0 0 0.2721 5.5942 -0.2696 C 0 0 0 0 0 0 -1.2804 2.2174 0.3971 N 0 0 0 0 0 0 -0.4296 1.1948 0.2043 C 0 0 0 0 0 0 0.7742 1.3113 -0.0052 O 0 0 0 0 0 0 -1.0389 -0.1983 0.2830 C 0 0 0 0 0 0 -0.0529 10.6435 -2.8685 H 0 0 0 0 0 0 0.6140 12.2657 -2.7129 H 0 0 0 0 0 0 1.6470 10.8598 -2.4715 H 0 0 0 0 0 0 0.2125 12.8855 2.9842 H 0 0 0 0 0 0 0.0412 14.0686 1.7015 H 0 0 0 0 0 0 -2.3284 14.0145 0.4166 H 0 0 0 0 0 0 -4.7541 14.2551 0.9055 H 0 0 0 0 0 0 -5.6401 13.6439 3.1505 H 0 0 0 0 0 0 -4.0958 12.7936 4.9072 H 0 0 0 0 0 0 -1.6747 12.5522 4.4271 H 0 0 0 0 0 0 -1.1212 8.3031 1.1283 H 0 0 0 0 0 0 -2.5096 6.4736 1.5126 H 0 0 0 0 0 0 -2.8225 4.0416 1.5063 H 0 0 0 0 0 0 0.8277 3.5927 -0.7818 H 0 0 0 0 0 0 1.1470 5.9909 -0.7623 H 0 0 0 0 0 0 -2.2228 1.9526 0.6318 H 0 0 0 0 0 0 -1.4454 -0.3835 1.2771 H 0 0 0 0 0 0 -1.8344 -0.3121 -0.4533 H 0 0 0 0 0 0 -0.2800 -0.9549 0.0809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02653785 > 9.9196 > 6.21266e-05 > 1 > ZINC02653785-2503 $$$$ ZINC02654424 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2146 5.3940 1.7104 C 0 0 0 0 0 0 0.0830 5.0660 0.2102 C 0 0 1 0 0 0 -1.0860 5.8191 -0.4313 C 0 0 0 0 0 0 -2.2706 5.6754 -0.1231 O 0 0 0 0 0 0 -0.6074 6.6417 -1.3650 N 0 0 0 0 0 0 0.7192 6.5264 -1.4797 C 0 0 0 0 0 0 1.4316 7.0854 -2.3084 O 0 0 0 0 0 0 1.1597 5.6946 -0.5348 N 0 0 0 0 0 0 -1.4446 7.4381 -2.2626 C 0 0 0 0 0 0 -1.6779 8.8414 -1.6941 C 0 0 0 0 0 0 -1.0901 9.2007 -0.6739 O 0 0 0 0 0 0 -2.5540 9.6018 -2.3724 N 0 0 0 0 0 0 -2.9753 10.9354 -2.1099 C 0 0 0 0 0 0 -2.2257 11.8575 -1.3425 C 0 0 0 0 0 0 -2.6969 13.1689 -1.1403 C 0 0 0 0 0 0 -3.9242 13.5925 -1.7076 C 0 0 0 0 0 0 -4.6622 12.6723 -2.4844 C 0 0 0 0 0 0 -4.1899 11.3610 -2.6855 C 0 0 0 0 0 0 -6.1603 13.1405 -3.2059 Cl 0 0 0 0 0 0 -4.4446 14.8603 -1.5510 O 0 0 0 0 0 0 -3.7290 15.7906 -0.7522 C 0 0 0 0 0 0 -0.0324 3.5527 -0.0473 C 0 0 0 0 0 0 0.8961 2.8628 -0.8671 C 0 0 0 0 0 0 0.7754 1.4756 -1.0794 C 0 0 0 0 0 0 -0.2713 0.7563 -0.4748 C 0 0 0 0 0 0 -1.1982 1.4265 0.3434 C 0 0 0 0 0 0 -1.0773 2.8129 0.5562 C 0 0 0 0 0 0 1.1010 4.9268 2.1394 H 0 0 0 0 0 0 0.2889 6.4693 1.8799 H 0 0 0 0 0 0 -0.6492 5.0421 2.2750 H 0 0 0 0 0 0 2.1300 5.4547 -0.4216 H 0 0 0 0 0 0 -0.9749 7.5262 -3.2436 H 0 0 0 0 0 0 -2.4055 6.9453 -2.4196 H 0 0 0 0 0 0 -3.0142 9.1418 -3.1414 H 0 0 0 0 0 0 -1.2780 11.5845 -0.9022 H 0 0 0 0 0 0 -2.0903 13.8328 -0.5446 H 0 0 0 0 0 0 -4.7820 10.6852 -3.2839 H 0 0 0 0 0 0 -3.6207 15.4358 0.2737 H 0 0 0 0 0 0 -2.7433 15.9998 -1.1698 H 0 0 0 0 0 0 -4.2781 16.7315 -0.7184 H 0 0 0 0 0 0 1.7131 3.3787 -1.3485 H 0 0 0 0 0 0 1.4884 0.9617 -1.7080 H 0 0 0 0 0 0 -0.3637 -0.3077 -0.6388 H 0 0 0 0 0 0 -2.0052 0.8781 0.8077 H 0 0 0 0 0 0 -1.8051 3.3102 1.1822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02654424 > 2_R_8_3_22_1 > -23.894 > 0.000120872 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC02654424-2504 $$$$ ZINC02654425 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.4206 4.4403 -1.4166 C 0 0 0 0 0 0 3.4033 3.0315 -0.7905 C 0 0 2 0 0 0 2.0872 2.3010 -1.0669 C 0 0 0 0 0 0 1.6042 2.1224 -2.1868 O 0 0 0 0 0 0 1.5351 1.9531 0.0958 N 0 0 0 0 0 0 2.2158 2.4685 1.1252 C 0 0 0 0 0 0 1.9064 2.4055 2.3112 O 0 0 0 0 0 0 3.2729 3.1307 0.6521 N 0 0 0 0 0 0 0.2315 1.2993 0.2180 C 0 0 0 0 0 0 0.3911 -0.2228 0.2640 C 0 0 0 0 0 0 1.4787 -0.7181 0.5556 O 0 0 0 0 0 0 -0.7097 -0.9324 -0.0375 N 0 0 0 0 0 0 -0.8842 -2.3442 -0.0782 C 0 0 0 0 0 0 -0.0493 -3.2581 0.6064 C 0 0 0 0 0 0 -0.2946 -4.6428 0.5343 C 0 0 0 0 0 0 -1.3854 -5.1464 -0.2165 C 0 0 0 0 0 0 -2.2242 -4.2292 -0.8871 C 0 0 0 0 0 0 -1.9773 -2.8447 -0.8147 C 0 0 0 0 0 0 -3.5733 -4.7901 -1.8089 Cl 0 0 0 0 0 0 -1.6844 -6.4883 -0.3296 O 0 0 0 0 0 0 -0.8342 -7.4263 0.3131 C 0 0 0 0 0 0 4.6009 2.1788 -1.2432 C 0 0 0 0 0 0 4.8160 1.9434 -2.6221 C 0 0 0 0 0 0 5.9096 1.1733 -3.0616 C 0 0 0 0 0 0 6.8076 0.6279 -2.1267 C 0 0 0 0 0 0 6.6085 0.8531 -0.7525 C 0 0 0 0 0 0 5.5146 1.6234 -0.3126 C 0 0 0 0 0 0 2.5653 5.0349 -1.0932 H 0 0 0 0 0 0 4.3261 4.9810 -1.1410 H 0 0 0 0 0 0 3.3841 4.3957 -2.5055 H 0 0 0 0 0 0 3.9400 3.5978 1.2429 H 0 0 0 0 0 0 -0.4123 1.5804 -0.6171 H 0 0 0 0 0 0 -0.2788 1.6237 1.1263 H 0 0 0 0 0 0 -1.5026 -0.3861 -0.3331 H 0 0 0 0 0 0 0.7862 -2.9209 1.2020 H 0 0 0 0 0 0 0.3732 -5.2982 1.0711 H 0 0 0 0 0 0 -2.6388 -2.1741 -1.3422 H 0 0 0 0 0 0 -0.8314 -7.2864 1.3949 H 0 0 0 0 0 0 -1.1964 -8.4347 0.1131 H 0 0 0 0 0 0 0.1876 -7.3629 -0.0638 H 0 0 0 0 0 0 4.1314 2.3441 -3.3564 H 0 0 0 0 0 0 6.0560 0.9973 -4.1176 H 0 0 0 0 0 0 7.6452 0.0338 -2.4627 H 0 0 0 0 0 0 7.2945 0.4303 -0.0327 H 0 0 0 0 0 0 5.3921 1.7691 0.7501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02654425 > 2_S_8_3_22_1 > -23.5062 > 0.000113534 > 1 > 2_S_8_3_22_1 > 2_S_8_3_22_1 > ZINC02654425-2505 $$$$ ZINC02654976 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.6926 1.9377 3.0768 C 0 0 0 0 0 0 -0.0231 1.7906 1.7188 C 0 0 0 0 0 0 -0.0383 3.1381 0.9752 C 0 0 0 0 0 0 -1.4397 1.1570 1.8292 C 0 0 1 0 0 0 -1.8987 1.1729 0.8380 H 0 0 0 0 0 0 -1.4460 -0.3144 2.2700 C 0 0 0 0 0 0 -1.6895 -0.5877 3.4468 O 0 0 0 0 0 0 -1.1544 -1.2170 1.3178 N 0 0 0 0 0 0 -1.0798 -2.6330 1.4129 C 0 0 0 0 0 0 -1.7052 -3.3857 2.4346 C 0 0 0 0 0 0 -1.6050 -4.7900 2.4504 C 0 0 0 0 0 0 -0.8890 -5.4704 1.4375 C 0 0 0 0 0 0 -0.2654 -4.7175 0.4211 C 0 0 0 0 0 0 -0.3675 -3.3135 0.4038 C 0 0 0 0 0 0 -0.7267 -6.8826 1.3990 N 0 0 0 0 0 0 -1.4600 -7.8377 1.9964 C 0 0 0 0 0 0 -2.4544 -7.6327 2.6862 O 0 0 0 0 0 0 -1.0044 -9.2705 1.7565 C 0 0 0 0 0 0 -2.2898 1.9118 2.7407 N 0 0 0 0 0 0 -3.1822 2.8470 2.4029 C 0 0 0 0 0 0 -3.3365 3.2350 1.2468 O 0 0 0 0 0 0 -3.9866 3.3956 3.5451 C 0 0 0 0 0 0 -4.5179 2.5165 4.5194 C 0 0 0 0 0 0 -5.2918 3.0133 5.5866 C 0 0 0 0 0 0 -5.5459 4.3937 5.6867 C 0 0 0 0 0 0 -5.0265 5.2742 4.7188 C 0 0 0 0 0 0 -4.2515 4.7826 3.6499 C 0 0 0 0 0 0 -3.7515 5.6642 2.7508 F 0 0 0 0 0 0 0.1698 2.6338 3.7335 H 0 0 0 0 0 0 1.7072 2.3146 2.9456 H 0 0 0 0 0 0 0.7685 0.9837 3.5998 H 0 0 0 0 0 0 0.5841 1.1155 1.1136 H 0 0 0 0 0 0 0.9736 3.5007 0.7929 H 0 0 0 0 0 0 -0.5358 3.0540 0.0084 H 0 0 0 0 0 0 -0.5617 3.9070 1.5445 H 0 0 0 0 0 0 -0.9174 -0.8268 0.4200 H 0 0 0 0 0 0 -2.2761 -2.9114 3.2186 H 0 0 0 0 0 0 -2.0853 -5.3234 3.2570 H 0 0 0 0 0 0 0.2916 -5.2104 -0.3620 H 0 0 0 0 0 0 0.1150 -2.7654 -0.3920 H 0 0 0 0 0 0 0.0147 -7.2195 0.8072 H 0 0 0 0 0 0 0.0222 -9.4094 2.0952 H 0 0 0 0 0 0 -1.6392 -9.9663 2.3063 H 0 0 0 0 0 0 -1.0662 -9.5204 0.6975 H 0 0 0 0 0 0 -2.2580 1.5988 3.7003 H 0 0 0 0 0 0 -4.3453 1.4517 4.4462 H 0 0 0 0 0 0 -5.6951 2.3341 6.3246 H 0 0 0 0 0 0 -6.1406 4.7780 6.5028 H 0 0 0 0 0 0 -5.2181 6.3345 4.7914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC02654976 > 4_S_19_6_2_5 > -11.9889 > 5.35975e-05 > 1 > 4_S_19_6_2_5 > 4_S_19_6_2_5 > ZINC02654976-2506 $$$$ ZINC02654977 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.3840 -4.5496 -3.5703 C 0 0 0 0 0 0 1.5707 -4.8567 -2.2967 C 0 0 0 0 0 0 1.2918 -6.3668 -2.1929 C 0 0 0 0 0 0 2.2072 -4.2797 -0.9998 C 0 0 2 0 0 0 1.6113 -4.6168 -0.1484 H 0 0 0 0 0 0 2.2151 -2.7454 -0.9230 C 0 0 0 0 0 0 3.2550 -2.1356 -1.1816 O 0 0 0 0 0 0 1.0493 -2.1658 -0.5898 N 0 0 0 0 0 0 0.7348 -0.7872 -0.4476 C 0 0 0 0 0 0 -0.6293 -0.4312 -0.4662 C 0 0 0 0 0 0 -1.0243 0.9114 -0.3151 C 0 0 0 0 0 0 -0.0563 1.9259 -0.1260 C 0 0 0 0 0 0 1.3079 1.5692 -0.1063 C 0 0 0 0 0 0 1.7032 0.2266 -0.2578 C 0 0 0 0 0 0 -0.3706 3.3056 0.0181 N 0 0 0 0 0 0 -1.5443 3.8871 0.3205 C 0 0 0 0 0 0 -2.5899 3.2862 0.5501 O 0 0 0 0 0 0 -1.5307 5.4079 0.3914 C 0 0 0 0 0 0 3.5730 -4.7560 -0.8220 N 0 0 0 0 0 0 3.9627 -5.7853 -0.0643 C 0 0 0 0 0 0 3.1713 -6.5103 0.5345 O 0 0 0 0 0 0 5.4473 -5.9955 0.0014 C 0 0 0 0 0 0 6.3096 -4.8858 0.1728 C 0 0 0 0 0 0 7.7040 -5.0682 0.2565 C 0 0 0 0 0 0 8.2490 -6.3631 0.1746 C 0 0 0 0 0 0 7.3982 -7.4726 0.0104 C 0 0 0 0 0 0 6.0032 -7.2956 -0.0744 C 0 0 0 0 0 0 5.2198 -8.3863 -0.2540 F 0 0 0 0 0 0 3.3618 -5.0320 -3.5493 H 0 0 0 0 0 0 1.8653 -4.9057 -4.4608 H 0 0 0 0 0 0 2.5460 -3.4788 -3.6987 H 0 0 0 0 0 0 0.5989 -4.3756 -2.4192 H 0 0 0 0 0 0 0.7115 -6.6042 -1.3006 H 0 0 0 0 0 0 0.7287 -6.7252 -3.0550 H 0 0 0 0 0 0 2.2150 -6.9454 -2.1441 H 0 0 0 0 0 0 0.2777 -2.8017 -0.4652 H 0 0 0 0 0 0 -1.3933 -1.1819 -0.6053 H 0 0 0 0 0 0 -2.0792 1.1373 -0.3545 H 0 0 0 0 0 0 2.0705 2.3208 0.0349 H 0 0 0 0 0 0 2.7578 0.0002 -0.2162 H 0 0 0 0 0 0 0.4064 3.9382 -0.0815 H 0 0 0 0 0 0 -1.2126 5.8343 -0.5599 H 0 0 0 0 0 0 -2.5291 5.7854 0.6147 H 0 0 0 0 0 0 -0.8563 5.7491 1.1767 H 0 0 0 0 0 0 4.2805 -4.1674 -1.2372 H 0 0 0 0 0 0 5.9039 -3.8870 0.2543 H 0 0 0 0 0 0 8.3546 -4.2152 0.3894 H 0 0 0 0 0 0 9.3178 -6.5071 0.2403 H 0 0 0 0 0 0 7.8113 -8.4684 -0.0536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC02654977 > 4_R_19_6_2_5 > -12.8583 > 7.058e-05 > 1 > 4_R_19_6_2_5 > 4_R_19_6_2_5 > ZINC02654977-2507 $$$$ ZINC02655415 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.0384 2.7375 0.4053 C 0 0 0 0 0 0 -5.5330 2.7681 0.7069 C 0 0 0 0 0 0 -4.6935 3.4935 -0.3646 C 0 0 1 0 0 0 -4.9665 3.0736 -1.3340 H 0 0 0 0 0 0 -4.9807 5.0033 -0.4237 C 0 0 0 0 0 0 -3.2065 3.2323 -0.1620 C 0 0 0 0 0 0 -2.4628 2.5593 -1.1529 C 0 0 0 0 0 0 -1.0885 2.3151 -0.9682 C 0 0 0 0 0 0 -0.4350 2.7339 0.2102 C 0 0 0 0 0 0 -1.1811 3.4158 1.2011 C 0 0 0 0 0 0 -2.5552 3.6594 1.0145 C 0 0 0 0 0 0 0.9559 2.4575 0.3098 N 0 0 0 0 0 0 1.7937 2.5606 1.3580 C 0 0 0 0 0 0 1.4640 2.9156 2.4867 O 0 0 0 0 0 0 3.2511 2.1719 1.0980 C 0 0 0 0 0 0 3.5306 2.2407 -0.2980 O 0 0 0 0 0 0 4.7434 1.8818 -0.7482 C 0 0 0 0 0 0 5.6393 1.4568 -0.0194 O 0 0 0 0 0 0 4.8817 2.0377 -2.2233 C 0 0 0 0 0 0 3.8688 2.6339 -3.0142 C 0 0 0 0 0 0 4.0369 2.7624 -4.4070 C 0 0 0 0 0 0 5.2128 2.2999 -5.0259 C 0 0 0 0 0 0 6.2296 1.7058 -4.2448 C 0 0 0 0 0 0 6.0615 1.5794 -2.8522 C 0 0 0 0 0 0 7.3562 1.2599 -4.8202 N 0 0 0 0 0 0 5.3964 2.4741 -6.7367 Cl 0 0 0 0 0 0 -7.5685 2.1475 1.1534 H 0 0 0 0 0 0 -7.4721 3.7372 0.4141 H 0 0 0 0 0 0 -7.2385 2.2909 -0.5690 H 0 0 0 0 0 0 -5.1865 1.7360 0.7809 H 0 0 0 0 0 0 -5.3627 3.2121 1.6884 H 0 0 0 0 0 0 -4.3729 5.4825 -1.1918 H 0 0 0 0 0 0 -6.0234 5.2053 -0.6662 H 0 0 0 0 0 0 -4.7601 5.4929 0.5249 H 0 0 0 0 0 0 -2.9426 2.2255 -2.0614 H 0 0 0 0 0 0 -0.5442 1.7964 -1.7436 H 0 0 0 0 0 0 -0.7257 3.7698 2.1133 H 0 0 0 0 0 0 -3.1070 4.1798 1.7836 H 0 0 0 0 0 0 1.4011 2.1162 -0.5275 H 0 0 0 0 0 0 3.9068 2.8477 1.6504 H 0 0 0 0 0 0 3.4147 1.1620 1.4784 H 0 0 0 0 0 0 2.9585 3.0058 -2.5672 H 0 0 0 0 0 0 3.2643 3.2200 -5.0069 H 0 0 0 0 0 0 6.8399 1.1224 -2.2568 H 0 0 0 0 0 0 8.1709 1.0281 -4.2720 H 0 0 0 0 0 0 7.5170 1.4667 -5.7976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02655415 > 3_R_6_2_5_4 > -9.08611 > 0.00011624 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02655415-2508 $$$$ ZINC02655416 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 10.3686 6.0873 2.1286 C 0 0 0 0 0 0 9.3549 4.9572 1.8981 C 0 0 0 0 0 0 8.4752 5.1500 0.6458 C 0 0 2 0 0 0 9.1412 5.3561 -0.1938 H 0 0 0 0 0 0 7.5155 6.3453 0.7707 C 0 0 0 0 0 0 7.7120 3.8743 0.3131 C 0 0 0 0 0 0 7.9495 3.2041 -0.9047 C 0 0 0 0 0 0 7.2484 2.0245 -1.2208 C 0 0 0 0 0 0 6.2912 1.4977 -0.3205 C 0 0 0 0 0 0 6.0615 2.1678 0.8998 C 0 0 0 0 0 0 6.7633 3.3470 1.2140 C 0 0 0 0 0 0 5.5482 0.3082 -0.5527 N 0 0 0 0 0 0 5.4189 -0.4382 -1.6651 C 0 0 0 0 0 0 5.9436 -0.1830 -2.7459 O 0 0 0 0 0 0 4.5228 -1.6735 -1.5482 C 0 0 0 0 0 0 4.3941 -2.0528 -0.1803 O 0 0 0 0 0 0 3.5999 -3.0840 0.1484 C 0 0 0 0 0 0 2.9355 -3.7170 -0.6715 O 0 0 0 0 0 0 3.5972 -3.3681 1.6109 C 0 0 0 0 0 0 4.4582 -2.6913 2.5094 C 0 0 0 0 0 0 4.4249 -2.9878 3.8863 C 0 0 0 0 0 0 3.5361 -3.9593 4.3820 C 0 0 0 0 0 0 2.6750 -4.6411 3.4929 C 0 0 0 0 0 0 2.7103 -4.3455 2.1163 C 0 0 0 0 0 0 1.8220 -5.5697 3.9504 N 0 0 0 0 0 0 3.5185 -4.3080 6.0758 Cl 0 0 0 0 0 0 9.8749 7.0355 2.3407 H 0 0 0 0 0 0 11.0125 5.8594 2.9784 H 0 0 0 0 0 0 11.0097 6.2279 1.2579 H 0 0 0 0 0 0 8.7325 4.8338 2.7850 H 0 0 0 0 0 0 9.9129 4.0256 1.7909 H 0 0 0 0 0 0 6.8326 6.2287 1.6122 H 0 0 0 0 0 0 8.0552 7.2815 0.9090 H 0 0 0 0 0 0 6.9128 6.4521 -0.1318 H 0 0 0 0 0 0 8.6739 3.5884 -1.6079 H 0 0 0 0 0 0 7.4711 1.5427 -2.1605 H 0 0 0 0 0 0 5.3403 1.7879 1.6083 H 0 0 0 0 0 0 6.5696 3.8469 2.1517 H 0 0 0 0 0 0 5.0167 -0.0418 0.2288 H 0 0 0 0 0 0 4.9580 -2.4889 -2.1291 H 0 0 0 0 0 0 3.5483 -1.4383 -1.9802 H 0 0 0 0 0 0 5.1571 -1.9463 2.1581 H 0 0 0 0 0 0 5.0846 -2.4723 4.5685 H 0 0 0 0 0 0 2.0489 -4.8668 1.4382 H 0 0 0 0 0 0 1.3543 -6.2084 3.3247 H 0 0 0 0 0 0 1.8921 -5.8593 4.9174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02655416 > 3_S_6_2_5_4 > -9.11017 > 0.000122433 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC02655416-2509 $$$$ ZINC02656076 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 15.6538 -2.4302 11.6246 C 0 0 0 0 0 0 14.1231 -2.3971 11.7642 C 0 0 0 0 0 0 13.3998 -2.4269 10.4147 C 0 0 0 0 0 0 13.9201 -2.9961 9.4580 O 0 0 0 0 0 0 12.2133 -1.7960 10.3755 N 0 0 0 0 0 0 11.3052 -1.6468 9.2912 C 0 0 0 0 0 0 11.3093 -2.4731 8.1413 C 0 0 0 0 0 0 10.3650 -2.2723 7.1160 C 0 0 0 0 0 0 9.3955 -1.2535 7.2290 C 0 0 0 0 0 0 9.3841 -0.4333 8.3768 C 0 0 0 0 0 0 10.3293 -0.6331 9.4014 C 0 0 0 0 0 0 8.4108 -1.0266 6.1547 C 0 0 0 0 0 0 8.7662 -1.1036 4.8610 C 0 0 0 0 0 0 7.6674 -0.9064 3.5005 S 0 0 0 0 0 0 6.1491 -0.6457 4.4872 C 0 0 0 0 0 0 5.9815 -0.6299 5.7687 N 0 0 0 0 0 0 7.0832 -0.8286 6.5617 N 0 0 0 0 0 0 5.0329 -0.4404 3.7002 N 0 0 0 0 0 0 4.9583 -0.4011 2.2507 C 0 0 0 0 0 0 3.5371 -0.2148 1.7670 C 0 0 0 0 0 0 2.5953 -1.2637 1.9320 C 0 0 0 0 0 0 1.2586 -1.1074 1.4990 C 0 0 0 0 0 0 0.9015 0.1143 0.9071 C 0 0 0 0 0 0 1.8145 1.1363 0.7479 C 0 0 0 0 0 0 3.1476 1.0074 1.1690 C 0 0 0 0 0 0 1.2107 2.1972 0.1554 O 0 0 0 0 0 0 -0.1223 1.8094 -0.0591 C 0 0 0 0 0 0 -0.3040 0.5011 0.4190 O 0 0 0 0 0 0 16.0134 -1.5971 11.0194 H 0 0 0 0 0 0 16.1371 -2.3689 12.5994 H 0 0 0 0 0 0 15.9867 -3.3532 11.1476 H 0 0 0 0 0 0 13.8338 -1.5022 12.3159 H 0 0 0 0 0 0 13.7888 -3.2536 12.3501 H 0 0 0 0 0 0 11.9538 -1.3231 11.2252 H 0 0 0 0 0 0 12.0228 -3.2750 8.0247 H 0 0 0 0 0 0 10.3823 -2.9173 6.2498 H 0 0 0 0 0 0 8.6583 0.3619 8.4675 H 0 0 0 0 0 0 10.3017 0.0108 10.2681 H 0 0 0 0 0 0 9.7941 -1.2844 4.5858 H 0 0 0 0 0 0 6.8815 -0.8598 7.5558 H 0 0 0 0 0 0 4.1512 -0.2705 4.1579 H 0 0 0 0 0 0 5.3477 -1.3318 1.8348 H 0 0 0 0 0 0 5.5857 0.4081 1.8734 H 0 0 0 0 0 0 2.8995 -2.1940 2.3908 H 0 0 0 0 0 0 0.5331 -1.8985 1.6170 H 0 0 0 0 0 0 3.8447 1.8218 1.0380 H 0 0 0 0 0 0 -0.3456 1.8430 -1.1261 H 0 0 0 0 0 0 -0.7909 2.4888 0.4709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02656076 > 4.63491 > 0.00010757 > 1 > ZINC02656076-2510 $$$$ ZINC02656194 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.3560 5.7014 -1.1230 C 0 0 0 0 0 0 -8.2941 5.8904 -0.2006 O 0 0 0 0 0 0 -7.2008 5.0522 -0.2759 C 0 0 0 0 0 0 -7.0530 4.0448 -1.2611 C 0 0 0 0 0 0 -5.9116 3.2240 -1.2812 C 0 0 0 0 0 0 -4.9058 3.3825 -0.3052 C 0 0 0 0 0 0 -5.0371 4.4005 0.6599 C 0 0 0 0 0 0 -6.1829 5.2351 0.6885 C 0 0 0 0 0 0 -6.3727 6.2398 1.6160 O 0 0 0 0 0 0 -5.3792 6.4422 2.6091 C 0 0 0 0 0 0 -3.7103 2.6147 -0.3012 N 0 0 0 0 0 0 -3.5251 1.2761 -0.4626 C 0 0 0 0 0 0 -4.6615 0.0922 -0.7235 S 0 0 0 0 0 0 -2.2190 0.9357 -0.3518 N 0 0 0 0 0 0 -1.2055 1.7977 -0.0678 N 0 0 0 0 0 0 -0.0131 1.3216 0.0082 C 0 0 0 0 0 0 1.2370 2.0189 0.3095 C 0 0 0 0 0 0 2.4107 1.3493 0.3314 C 0 0 0 0 0 0 3.6623 2.0470 0.6260 C 0 0 0 0 0 0 4.9085 1.3913 0.6620 C 0 0 0 0 0 0 6.0762 2.1254 0.9519 C 0 0 0 0 0 0 5.9975 3.5102 1.2048 C 0 0 0 0 0 0 4.7512 4.1671 1.1693 C 0 0 0 0 0 0 3.5845 3.4317 0.8794 C 0 0 0 0 0 0 2.3179 4.0692 0.8387 N 0 0 0 0 0 0 2.2790 5.0582 1.0243 H 0 0 0 0 0 0 1.1374 3.4729 0.5789 C 0 0 0 0 0 0 0.1226 4.1665 0.5960 O 0 0 0 0 0 0 -9.0265 5.8675 -2.1494 H 0 0 0 0 0 0 -9.7870 4.7031 -1.0365 H 0 0 0 0 0 0 -10.1470 6.4207 -0.9111 H 0 0 0 0 0 0 -7.8011 3.8813 -2.0204 H 0 0 0 0 0 0 -5.8168 2.4758 -2.0544 H 0 0 0 0 0 0 -4.2446 4.5218 1.3814 H 0 0 0 0 0 0 -5.2509 5.5557 3.2315 H 0 0 0 0 0 0 -4.4214 6.7165 2.1650 H 0 0 0 0 0 0 -5.6856 7.2601 3.2610 H 0 0 0 0 0 0 -2.8673 3.1106 -0.0407 H 0 0 0 0 0 0 -1.9797 -0.0403 -0.4584 H 0 0 0 0 0 0 0.1505 0.2572 -0.1685 H 0 0 0 0 0 0 2.4658 0.2890 0.1313 H 0 0 0 0 0 0 4.9747 0.3306 0.4688 H 0 0 0 0 0 0 7.0341 1.6257 0.9802 H 0 0 0 0 0 0 6.8952 4.0694 1.4266 H 0 0 0 0 0 0 4.7010 5.2284 1.3646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02656194 > 17.206 > 0.000110037 > 1 > ZINC02656194-2511 $$$$ ZINC02656194 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.3217 5.7456 -1.1013 C 0 0 0 0 0 0 -8.3122 5.8709 -0.1115 O 0 0 0 0 0 0 -7.2062 5.0503 -0.1923 C 0 0 0 0 0 0 -6.9950 4.1220 -1.2415 C 0 0 0 0 0 0 -5.8437 3.3153 -1.2631 C 0 0 0 0 0 0 -4.8918 3.4089 -0.2268 C 0 0 0 0 0 0 -5.0858 4.3483 0.8054 C 0 0 0 0 0 0 -6.2428 5.1675 0.8362 C 0 0 0 0 0 0 -6.4948 6.0962 1.8258 O 0 0 0 0 0 0 -5.5664 6.2227 2.8917 C 0 0 0 0 0 0 -3.6892 2.6518 -0.2264 N 0 0 0 0 0 0 -3.4986 1.3245 -0.4562 C 0 0 0 0 0 0 -4.6396 0.1534 -0.7487 S 0 0 0 0 0 0 -2.1910 0.9782 -0.3784 N 0 0 0 0 0 0 -1.1456 1.8260 -0.1764 N 0 0 0 0 0 0 0.0141 1.2855 -0.0470 C 0 0 0 0 0 0 1.2513 2.0647 0.1604 C 0 0 0 0 0 0 2.4111 1.3587 0.5437 C 0 0 0 0 0 0 3.6133 2.0576 0.7597 C 0 0 0 0 0 0 4.7814 1.3677 1.1481 C 0 0 0 0 0 0 5.9765 2.0800 1.3623 C 0 0 0 0 0 0 6.0018 3.4762 1.1886 C 0 0 0 0 0 0 4.8305 4.1554 0.8007 C 0 0 0 0 0 0 3.6240 3.4641 0.5808 C 0 0 0 0 0 0 2.5194 4.1375 0.2088 N 0 0 0 0 0 0 -0.4331 3.6670 -0.5682 H 0 0 0 0 0 0 1.3704 3.4706 0.0009 C 0 0 0 0 0 0 0.3098 4.2256 -0.3944 O 0 0 0 0 0 0 -8.9404 5.9923 -2.0929 H 0 0 0 0 0 0 -9.7454 4.7404 -1.1144 H 0 0 0 0 0 0 -10.1309 6.4407 -0.8779 H 0 0 0 0 0 0 -7.7013 4.0097 -2.0487 H 0 0 0 0 0 0 -5.7002 2.6258 -2.0823 H 0 0 0 0 0 0 -4.3363 4.4212 1.5771 H 0 0 0 0 0 0 -5.4659 5.2888 3.4463 H 0 0 0 0 0 0 -4.5868 6.5395 2.5316 H 0 0 0 0 0 0 -5.9220 6.9820 3.5880 H 0 0 0 0 0 0 -2.8645 3.1371 0.0901 H 0 0 0 0 0 0 -1.9673 -0.0014 -0.4946 H 0 0 0 0 0 0 0.1096 0.1981 -0.0791 H 0 0 0 0 0 0 2.3848 0.2877 0.6790 H 0 0 0 0 0 0 4.7701 0.2961 1.2840 H 0 0 0 0 0 0 6.8759 1.5571 1.6604 H 0 0 0 0 0 0 6.9174 4.0271 1.3520 H 0 0 0 0 0 0 4.8431 5.2261 0.6652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 28 1 0 0 0 M END > ZINC02656194 > -14.1792 > 0.000129194 > 1 > ZINC02656194-2512 $$$$ ZINC02656296 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8533 3.2200 -6.3890 C 0 0 0 0 0 0 -4.2025 2.3824 -5.2870 C 0 0 0 0 0 0 -3.1868 3.1633 -4.6738 O 0 0 0 0 0 0 -2.4546 2.6025 -3.6514 C 0 0 0 0 0 0 -1.4415 3.4040 -3.0849 C 0 0 0 0 0 0 -0.6398 2.9179 -2.0333 C 0 0 0 0 0 0 -0.8557 1.6177 -1.5407 C 0 0 0 0 0 0 -1.8584 0.8009 -2.0963 C 0 0 0 0 0 0 -2.6576 1.2912 -3.1489 C 0 0 0 0 0 0 0.1522 1.0017 -0.1936 S 0 0 0 0 0 0 0.0288 -0.4615 -0.1265 O 0 0 0 0 0 0 1.4641 1.6592 -0.2450 O 0 0 0 0 0 0 -0.6484 1.6220 1.1924 N 0 0 2 0 0 0 -1.9257 1.1585 1.6018 N 0 0 2 0 0 0 -2.1248 0.5412 2.9327 C 0 0 1 0 0 0 -3.1677 0.2422 3.0421 H 0 0 0 0 0 0 -1.1722 -0.6156 3.2683 C 0 0 0 0 0 0 -0.3172 -0.0475 4.3905 C 0 0 0 0 0 0 0.6105 -0.6800 4.8936 O 0 0 0 0 0 0 -0.7374 1.1727 4.7505 N 0 0 0 0 0 0 -1.7819 1.5736 4.0126 C 0 0 0 0 0 0 -2.3955 2.6358 4.1285 O 0 0 0 0 0 0 -0.1512 1.9454 5.7925 C 0 0 0 0 0 0 -0.4879 1.6403 7.1304 C 0 0 0 0 0 0 0.0506 2.3938 8.1879 C 0 0 0 0 0 0 0.9246 3.4603 7.9135 C 0 0 0 0 0 0 1.2732 3.7727 6.5860 C 0 0 0 0 0 0 0.7490 3.0101 5.5119 C 0 0 0 0 0 0 1.1432 3.3389 4.0761 C 0 0 0 0 0 0 2.3385 5.1066 6.3123 Cl 0 0 0 0 0 0 -5.2943 4.1288 -5.9791 H 0 0 0 0 0 0 -4.1199 3.5133 -7.1403 H 0 0 0 0 0 0 -5.6428 2.6606 -6.8910 H 0 0 0 0 0 0 -3.7774 1.4750 -5.7191 H 0 0 0 0 0 0 -4.9563 2.0930 -4.5532 H 0 0 0 0 0 0 -1.2781 4.4015 -3.4673 H 0 0 0 0 0 0 0.1409 3.5328 -1.6093 H 0 0 0 0 0 0 -2.0071 -0.1993 -1.7159 H 0 0 0 0 0 0 -3.4175 0.6413 -3.5553 H 0 0 0 0 0 0 -0.5868 2.6415 1.2060 H 0 0 0 0 0 0 -2.2989 0.5367 0.8850 H 0 0 0 0 0 0 -1.7091 -1.4944 3.6244 H 0 0 0 0 0 0 -0.5409 -0.9114 2.4308 H 0 0 0 0 0 0 -1.1638 0.8270 7.3534 H 0 0 0 0 0 0 -0.2103 2.1578 9.2091 H 0 0 0 0 0 0 1.3322 4.0452 8.7246 H 0 0 0 0 0 0 0.4287 4.0410 3.6466 H 0 0 0 0 0 0 2.1363 3.7826 4.0172 H 0 0 0 0 0 0 1.1740 2.4471 3.4513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02656296 > 15_S_14_21_17_16 > 48.0475 > 5.68584e-05 > 1 > 13_S_10_14_40 > 14_S_13_15_41 > 15_S_14_21_17_16 > 13_S_10_14_40 > 14_S_13_15_41 > 15_S_14_21_17_16 > ZINC02656296-2513 $$$$ ZINC02656963 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.4887 9.0815 -7.9561 C 0 0 0 0 0 0 -5.9287 7.8462 -8.6144 N 0 0 0 0 0 0 -7.2201 7.3215 -8.1566 C 0 0 0 0 0 0 -4.7207 6.7142 -9.1162 S 0 0 0 0 0 0 -3.6100 7.4887 -9.6885 O 0 0 0 0 0 0 -5.4003 5.6723 -9.8997 O 0 0 0 0 0 0 -4.1772 5.9984 -7.5648 C 0 0 0 0 0 0 -4.8073 4.8415 -7.0700 C 0 0 0 0 0 0 -4.3861 4.2875 -5.8443 C 0 0 0 0 0 0 -3.3307 4.8786 -5.1110 C 0 0 0 0 0 0 -2.7086 6.0424 -5.6226 C 0 0 0 0 0 0 -3.1264 6.6000 -6.8478 C 0 0 0 0 0 0 -2.8988 4.3058 -3.8217 C 0 0 0 0 0 0 -3.7787 3.7917 -2.9409 C 0 0 0 0 0 0 -1.5266 4.2981 -3.6259 N 0 0 0 0 0 0 -0.9222 3.7674 -2.4931 N 0 0 0 0 0 0 0.4106 3.7238 -2.3776 C 0 0 0 0 0 0 1.1500 4.1581 -3.2605 O 0 0 0 0 0 0 1.0091 3.1174 -1.1014 C 0 0 0 0 0 0 -0.0045 2.4211 -0.2394 C 0 0 0 0 0 0 -0.3839 1.1029 -0.2860 C 0 0 0 0 0 0 -1.3930 0.7780 0.6666 C 0 0 0 0 0 0 -1.7662 1.8526 1.4298 C 0 0 0 0 0 0 -0.8785 3.2868 0.9997 S 0 0 0 0 0 0 -4.6522 9.5225 -8.5002 H 0 0 0 0 0 0 -6.2937 9.8162 -7.9325 H 0 0 0 0 0 0 -5.1665 8.8771 -6.9348 H 0 0 0 0 0 0 -7.5795 6.5523 -8.8416 H 0 0 0 0 0 0 -7.1238 6.8817 -7.1637 H 0 0 0 0 0 0 -7.9697 8.1123 -8.1222 H 0 0 0 0 0 0 -5.6065 4.3857 -7.6363 H 0 0 0 0 0 0 -4.8690 3.3939 -5.4766 H 0 0 0 0 0 0 -1.9116 6.5214 -5.0719 H 0 0 0 0 0 0 -2.6504 7.4861 -7.2424 H 0 0 0 0 0 0 -4.8403 3.8078 -3.1399 H 0 0 0 0 0 0 -3.4717 3.3489 -2.0057 H 0 0 0 0 0 0 -0.8853 4.5936 -4.3560 H 0 0 0 0 0 0 -1.5333 3.4044 -1.7753 H 0 0 0 0 0 0 1.4938 3.9157 -0.5392 H 0 0 0 0 0 0 1.7967 2.4204 -1.3886 H 0 0 0 0 0 0 0.0203 0.3669 -0.9671 H 0 0 0 0 0 0 -1.8005 -0.2191 0.7579 H 0 0 0 0 0 0 -2.4979 1.8894 2.2252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC02656963 > -15.4744 > 0.000124614 > 1 > ZINC02656963-2514 $$$$ ZINC02657261 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.5863 -1.9050 1.1629 C 0 0 0 0 0 0 6.6369 -2.6067 0.5136 C 0 0 0 0 0 0 6.3974 -3.8350 -0.1419 C 0 0 0 0 0 0 5.0735 -4.2962 -0.1019 C 0 0 0 0 0 0 3.9835 -3.6269 0.5388 C 0 0 0 0 0 0 4.2569 -2.3977 1.1861 C 0 0 0 0 0 0 2.8518 -4.2991 0.4120 N 0 0 0 0 0 0 2.8923 -5.4799 -0.2836 C 0 0 0 0 0 0 4.5485 -5.8132 -0.8606 S 0 0 0 0 0 0 1.6814 -5.9817 -0.2944 N 0 0 0 0 0 0 0.8508 -5.0905 0.4170 N 0 0 0 0 0 0 1.6069 -4.0667 0.8359 C 0 0 0 0 0 0 1.0226 -2.6933 1.7805 S 0 0 0 0 0 0 -0.7723 -3.0209 1.6742 C 0 0 0 0 0 0 -1.6529 -1.9799 2.3655 C 0 0 0 0 0 0 -2.8496 -1.9382 2.0932 O 0 0 0 0 0 0 -1.0396 -1.1643 3.2413 N 0 0 0 0 0 0 -1.5674 -0.1104 4.0354 C 0 0 0 0 0 0 -0.6437 0.7755 4.6265 C 0 0 0 0 0 0 -1.0870 1.8366 5.4386 C 0 0 0 0 0 0 -2.4639 2.0338 5.6811 C 0 0 0 0 0 0 -3.3872 1.1394 5.0958 C 0 0 0 0 0 0 -2.9471 0.0756 4.2853 C 0 0 0 0 0 0 -2.8809 3.0568 6.4630 N 0 0 0 0 0 0 -4.1693 3.7370 6.3192 C 0 0 0 0 0 0 -5.0393 3.5358 7.5742 C 0 0 0 0 0 0 -4.3349 4.0030 8.7216 O 0 0 0 0 0 0 -3.1134 3.2947 8.9145 C 0 0 0 0 0 0 -2.1947 3.4710 7.6880 C 0 0 0 0 0 0 5.8068 -0.9674 1.6531 H 0 0 0 0 0 0 7.6361 -2.1943 0.5200 H 0 0 0 0 0 0 7.1830 -4.3830 -0.6419 H 0 0 0 0 0 0 3.5013 -1.8212 1.6928 H 0 0 0 0 0 0 -1.0633 -3.0738 0.6242 H 0 0 0 0 0 0 -0.9903 -3.9945 2.1143 H 0 0 0 0 0 0 -0.0411 -1.3040 3.2881 H 0 0 0 0 0 0 0.4161 0.6575 4.4564 H 0 0 0 0 0 0 -0.3560 2.5111 5.8576 H 0 0 0 0 0 0 -4.4462 1.2403 5.2762 H 0 0 0 0 0 0 -3.6919 -0.5891 3.8752 H 0 0 0 0 0 0 -3.9826 4.8024 6.1775 H 0 0 0 0 0 0 -4.7035 3.4098 5.4273 H 0 0 0 0 0 0 -5.3080 2.4853 7.6970 H 0 0 0 0 0 0 -5.9707 4.0942 7.4791 H 0 0 0 0 0 0 -3.3198 2.2379 9.0917 H 0 0 0 0 0 0 -2.6211 3.6754 9.8095 H 0 0 0 0 0 0 -1.2815 2.8982 7.8484 H 0 0 0 0 0 0 -1.8980 4.5164 7.5931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02657261 > 41.7804 > 8.80681e-05 > 1 > ZINC02657261-2515 $$$$ ZINC02657266 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5566 3.1585 0.5446 C 0 0 0 0 0 0 2.4402 1.6696 0.2926 C 0 0 0 0 0 0 2.8247 1.1294 -0.9514 C 0 0 0 0 0 0 2.7133 -0.2545 -1.1864 C 0 0 0 0 0 0 2.2213 -1.1101 -0.1784 C 0 0 0 0 0 0 1.8261 -0.5665 1.0606 C 0 0 0 0 0 0 1.9376 0.8174 1.2968 C 0 0 0 0 0 0 2.0968 -2.4313 -0.3888 N 0 0 0 0 0 0 2.9488 -3.4071 -0.8731 C 0 0 0 0 0 0 2.6215 -4.6967 -0.8825 N 0 0 0 0 0 0 3.6438 -5.4988 -1.3989 C 0 0 0 0 0 0 4.7585 -4.7876 -1.7676 C 0 0 0 0 0 0 4.5691 -3.0804 -1.4822 S 0 0 0 0 0 0 3.4676 -6.9818 -1.4870 C 0 0 0 0 0 0 4.4098 -7.6383 -0.6586 O 0 0 0 0 0 0 4.7086 -8.9169 -0.8884 C 0 0 0 0 0 0 4.1812 -9.6410 -1.7305 O 0 0 0 0 0 0 5.8280 -9.4274 0.0158 C 0 0 0 0 0 0 7.2352 -9.2356 -0.5890 C 0 0 1 0 0 0 7.2377 -9.6396 -1.6027 H 0 0 0 0 0 0 7.6088 -7.7434 -0.6792 C 0 0 0 0 0 0 7.3043 -7.0985 -1.6788 O 0 0 0 0 0 0 8.2419 -7.1418 0.3385 N 0 0 0 0 0 0 8.7012 -7.7340 1.5429 C 0 0 0 0 0 0 9.0537 -6.8872 2.6149 C 0 0 0 0 0 0 9.5374 -7.4327 3.8206 C 0 0 0 0 0 0 9.6810 -8.8271 3.9586 C 0 0 0 0 0 0 9.3410 -9.6779 2.8892 C 0 0 0 0 0 0 8.8516 -9.1335 1.6871 C 0 0 0 0 0 0 8.4481 -10.2039 0.3532 S 0 0 0 0 0 0 1.6371 3.6631 0.2472 H 0 0 0 0 0 0 2.7349 3.3625 1.6008 H 0 0 0 0 0 0 3.3830 3.5863 -0.0239 H 0 0 0 0 0 0 3.2026 1.7719 -1.7331 H 0 0 0 0 0 0 3.0006 -0.6521 -2.1487 H 0 0 0 0 0 0 1.4422 -1.2053 1.8424 H 0 0 0 0 0 0 1.6344 1.2198 2.2523 H 0 0 0 0 0 0 1.3156 -2.8515 0.0891 H 0 0 0 0 0 0 5.6799 -5.1753 -2.1783 H 0 0 0 0 0 0 2.4619 -7.2741 -1.1825 H 0 0 0 0 0 0 3.5885 -7.3002 -2.5239 H 0 0 0 0 0 0 5.7602 -8.9300 0.9833 H 0 0 0 0 0 0 5.6496 -10.4870 0.1966 H 0 0 0 0 0 0 8.3866 -6.1520 0.2257 H 0 0 0 0 0 0 8.9538 -5.8152 2.5239 H 0 0 0 0 0 0 9.8024 -6.7799 4.6403 H 0 0 0 0 0 0 10.0556 -9.2449 4.8822 H 0 0 0 0 0 0 9.4566 -10.7473 2.9894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC02657266 > 19_S_30_21_18_20 > -35.4243 > 5.51931e-05 > 1 > 19_S_30_21_18_20 > 19_S_30_21_18_20 > ZINC02657266-2516 $$$$ ZINC02657267 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.7556 3.3674 -13.4429 C 0 0 0 0 0 0 3.9325 3.5801 -12.1894 C 0 0 0 0 0 0 3.8465 2.5633 -11.2169 C 0 0 0 0 0 0 3.0794 2.7611 -10.0526 C 0 0 0 0 0 0 2.3960 3.9784 -9.8491 C 0 0 0 0 0 0 2.4734 4.9893 -10.8283 C 0 0 0 0 0 0 3.2408 4.7926 -11.9928 C 0 0 0 0 0 0 1.6500 4.1802 -8.7501 N 0 0 0 0 0 0 1.8854 4.0328 -7.3952 C 0 0 0 0 0 0 1.0072 4.4209 -6.4741 N 0 0 0 0 0 0 1.4667 4.1900 -5.1738 C 0 0 0 0 0 0 2.7177 3.6266 -5.1318 C 0 0 0 0 0 0 3.3710 3.3650 -6.7245 S 0 0 0 0 0 0 0.6101 4.5397 -3.9980 C 0 0 0 0 0 0 0.2949 3.3761 -3.2552 O 0 0 0 0 0 0 -0.0989 3.4934 -1.9871 C 0 0 0 0 0 0 -0.2931 4.5487 -1.3869 O 0 0 0 0 0 0 -0.2820 2.1405 -1.3036 C 0 0 0 0 0 0 1.0003 1.6297 -0.6131 C 0 0 2 0 0 0 1.4017 2.4273 0.0142 H 0 0 0 0 0 0 2.0812 1.2569 -1.6459 C 0 0 0 0 0 0 2.8674 2.1134 -2.0409 O 0 0 0 0 0 0 2.1505 0.0092 -2.1324 N 0 0 0 0 0 0 1.3561 -1.1077 -1.7665 C 0 0 0 0 0 0 1.3640 -2.2409 -2.6069 C 0 0 0 0 0 0 0.6082 -3.3808 -2.2683 C 0 0 0 0 0 0 -0.1522 -3.3985 -1.0828 C 0 0 0 0 0 0 -0.1566 -2.2751 -0.2337 C 0 0 0 0 0 0 0.5931 -1.1340 -0.5752 C 0 0 0 0 0 0 0.5946 0.2548 0.5013 S 0 0 0 0 0 0 4.1394 2.9273 -14.2272 H 0 0 0 0 0 0 5.1573 4.3122 -13.8103 H 0 0 0 0 0 0 5.5949 2.6989 -13.2490 H 0 0 0 0 0 0 4.3644 1.6262 -11.3589 H 0 0 0 0 0 0 3.0139 1.9690 -9.3216 H 0 0 0 0 0 0 1.9534 5.9261 -10.6919 H 0 0 0 0 0 0 3.2947 5.5778 -12.7327 H 0 0 0 0 0 0 0.8410 4.7605 -8.9048 H 0 0 0 0 0 0 3.2840 3.3472 -4.2546 H 0 0 0 0 0 0 -0.3160 5.0181 -4.3188 H 0 0 0 0 0 0 1.1356 5.2594 -3.3681 H 0 0 0 0 0 0 -0.6337 1.4144 -2.0366 H 0 0 0 0 0 0 -1.0763 2.2484 -0.5655 H 0 0 0 0 0 0 2.8411 -0.1307 -2.8513 H 0 0 0 0 0 0 1.9453 -2.2453 -3.5176 H 0 0 0 0 0 0 0.6144 -4.2449 -2.9176 H 0 0 0 0 0 0 -0.7288 -4.2744 -0.8215 H 0 0 0 0 0 0 -0.7332 -2.2882 0.6798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC02657267 > 19_R_30_21_18_20 > -35.3821 > 9.82602e-05 > 1 > 19_R_30_21_18_20 > 19_R_30_21_18_20 > ZINC02657267-2517 $$$$ ZINC02657524 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.0691 8.8962 0.8735 C 0 0 0 0 0 0 -3.6762 9.2046 0.3548 C 0 0 0 0 0 0 -2.7261 8.1695 0.2411 C 0 0 0 0 0 0 -1.4227 8.4410 -0.2410 C 0 0 0 0 0 0 -1.0670 9.7568 -0.6120 C 0 0 0 0 0 0 -2.0272 10.7913 -0.4949 C 0 0 0 0 0 0 -3.3216 10.5190 -0.0155 C 0 0 0 0 0 0 -4.4587 11.8136 0.1097 Cl 0 0 0 0 0 0 0.2214 9.9494 -1.0740 O 0 0 0 0 0 0 0.6083 11.2627 -1.4548 C 0 0 0 0 0 0 -0.3995 7.4673 -0.3906 N 0 0 0 0 0 0 -0.3988 6.1484 -0.1365 C 0 0 0 0 0 0 -1.3616 5.5195 0.3022 O 0 0 0 0 0 0 0.9185 5.4260 -0.4316 C 0 0 0 0 0 0 0.7853 4.0465 -0.1216 O 0 0 0 0 0 0 1.8199 3.2199 -0.3033 C 0 0 0 0 0 0 2.9197 3.5706 -0.7336 O 0 0 0 0 0 0 1.4885 1.8455 0.0710 C 0 0 0 0 0 0 2.2847 0.7088 0.0277 C 0 0 0 0 0 0 3.6171 0.4780 -0.3671 C 0 0 0 0 0 0 4.1180 -0.8401 -0.2781 C 0 0 0 0 0 0 3.2947 -1.8900 0.1959 C 0 0 0 0 0 0 1.9608 -1.6341 0.5864 C 0 0 0 0 0 0 1.4783 -0.3186 0.4918 C 0 0 0 0 0 0 0.2337 0.0856 0.8242 N 0 0 0 0 0 0 0.2555 1.4402 0.5557 N 0 0 0 0 0 0 -0.5398 2.0505 0.7003 H 0 0 0 0 0 0 -5.2738 9.4725 1.7763 H 0 0 0 0 0 0 -5.8184 9.1539 0.1245 H 0 0 0 0 0 0 -5.1837 7.8392 1.1152 H 0 0 0 0 0 0 -3.0217 7.1733 0.5307 H 0 0 0 0 0 0 -1.7991 11.8098 -0.7665 H 0 0 0 0 0 0 0.5463 11.9565 -0.6152 H 0 0 0 0 0 0 1.6441 11.2494 -1.7938 H 0 0 0 0 0 0 -0.0021 11.6358 -2.2784 H 0 0 0 0 0 0 0.4611 7.8549 -0.7491 H 0 0 0 0 0 0 1.7149 5.8742 0.1656 H 0 0 0 0 0 0 1.1704 5.5557 -1.4858 H 0 0 0 0 0 0 4.2416 1.2823 -0.7282 H 0 0 0 0 0 0 5.1364 -1.0476 -0.5739 H 0 0 0 0 0 0 3.6866 -2.8942 0.2603 H 0 0 0 0 0 0 1.3221 -2.4251 0.9495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC02657524 > 12.8651 > 0.00013687 > 1 > ZINC02657524-2518 $$$$ ZINC02657852 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.9507 -9.6514 -0.9005 C 0 0 0 0 0 0 -4.6869 -9.3812 -0.1014 C 0 0 0 0 0 0 -4.1574 -10.4252 0.6840 C 0 0 0 0 0 0 -2.9837 -10.2293 1.4296 C 0 0 0 0 0 0 -2.3287 -8.9872 1.3964 C 0 0 0 0 0 0 -2.8496 -7.9213 0.6250 C 0 0 0 0 0 0 -4.0361 -8.1190 -0.1313 C 0 0 0 0 0 0 -4.5949 -6.9705 -0.9676 C 0 0 0 0 0 0 -2.2007 -6.6575 0.5350 N 0 0 0 0 0 0 -1.3006 -6.0841 1.3542 C 0 0 0 0 0 0 -0.8794 -6.5862 2.3933 O 0 0 0 0 0 0 -0.8210 -4.6908 0.9544 C 0 0 0 0 0 0 -0.5328 -4.4962 -0.8333 S 0 0 0 0 0 0 -0.1319 -2.7340 -0.9145 C 0 0 0 0 0 0 -0.1406 -1.8848 0.0636 N 0 0 0 0 0 0 0.2137 -0.5101 -0.2325 C 0 0 0 0 0 0 0.2119 0.3471 0.7164 N 0 0 0 0 0 0 0.5292 1.7129 0.6031 C 0 0 0 0 0 0 0.4617 2.4706 1.7916 C 0 0 0 0 0 0 0.7587 3.8470 1.7953 C 0 0 0 0 0 0 1.1303 4.4894 0.6005 C 0 0 0 0 0 0 1.2032 3.7504 -0.5945 C 0 0 0 0 0 0 0.9059 2.3729 -0.5978 C 0 0 0 0 0 0 1.0135 1.5007 -2.1193 S 0 0 0 0 0 0 0.5667 -0.1521 -1.6478 C 0 0 0 0 0 0 0.5397 -1.0916 -2.5471 N 0 0 0 0 0 0 0.2032 -2.3558 -2.2141 N 0 0 0 0 0 0 -6.7751 -9.0430 -0.5280 H 0 0 0 0 0 0 -5.7944 -9.4268 -1.9559 H 0 0 0 0 0 0 -6.2521 -10.6968 -0.8288 H 0 0 0 0 0 0 -4.6462 -11.3883 0.7173 H 0 0 0 0 0 0 -2.5788 -11.0346 2.0248 H 0 0 0 0 0 0 -1.4183 -8.8807 1.9664 H 0 0 0 0 0 0 -3.9696 -6.8094 -1.8459 H 0 0 0 0 0 0 -5.6129 -7.1418 -1.3114 H 0 0 0 0 0 0 -4.6212 -6.0488 -0.3858 H 0 0 0 0 0 0 -2.4812 -6.0868 -0.2454 H 0 0 0 0 0 0 0.1028 -4.4616 1.4872 H 0 0 0 0 0 0 -1.5642 -3.9646 1.2845 H 0 0 0 0 0 0 0.1778 1.9879 2.7160 H 0 0 0 0 0 0 0.7008 4.4076 2.7173 H 0 0 0 0 0 0 1.3590 5.5454 0.6005 H 0 0 0 0 0 0 1.4886 4.2418 -1.5130 H 0 0 0 0 0 0 0.2131 -3.0551 -2.9451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC02657852 > 31.0484 > 0.000122755 > 1 > ZINC02657852-2519 $$$$ ZINC02658104 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5154 -2.2510 1.4586 C 0 0 0 0 0 0 1.1218 -2.7933 1.4540 C 0 0 0 0 0 0 0.6953 -4.0883 1.4588 C 0 0 0 0 0 0 -0.7281 -4.0982 1.4540 C 0 0 0 0 0 0 -1.1446 -2.7864 1.4318 C 0 0 0 0 0 0 -0.0048 -1.9808 1.4499 N 0 0 0 0 0 0 0.0174 -0.5225 1.4548 C 0 0 0 0 0 0 -0.0349 0.0456 0.0287 C 0 0 0 0 0 0 -0.0163 1.5622 0.0182 C 0 0 0 0 0 0 -1.2262 2.2857 0.0805 C 0 0 0 0 0 0 -1.2076 3.6945 0.0768 C 0 0 0 0 0 0 0.0178 4.3838 0.0112 C 0 0 0 0 0 0 1.2262 3.6648 -0.0506 C 0 0 0 0 0 0 1.2109 2.2559 -0.0469 C 0 0 0 0 0 0 0.0344 5.7370 0.0084 F 0 0 0 0 0 0 -2.5321 -2.2050 1.4036 C 0 0 0 0 0 0 -1.6451 -5.2708 1.4746 C 0 0 0 0 0 0 -2.8724 -5.1683 1.5176 O 0 0 0 0 0 0 -0.9657 -6.6392 1.4451 C 0 0 0 0 0 0 -2.1413 -8.0258 1.4366 S 0 0 0 0 0 0 -0.9762 -9.4059 1.4009 C 0 0 0 0 0 0 -1.6610 -10.6215 1.3898 N 0 0 0 0 0 0 -2.6673 -10.6192 1.4023 H 0 0 0 0 0 0 -1.0561 -11.8259 1.3632 C 0 0 0 0 0 0 -1.7162 -12.8618 1.3546 O 0 0 0 0 0 0 0.4063 -11.7735 1.3464 C 0 0 0 0 0 0 1.0294 -10.5731 1.3580 C 0 0 0 0 0 0 0.3219 -9.3723 1.3856 N 0 0 0 0 0 0 2.3937 -10.3832 1.3446 N 0 0 0 0 0 0 2.7324 -1.7413 2.3975 H 0 0 0 0 0 0 3.2441 -3.0534 1.3423 H 0 0 0 0 0 0 2.6679 -1.5467 0.6409 H 0 0 0 0 0 0 1.3495 -4.9483 1.4708 H 0 0 0 0 0 0 0.9161 -0.1771 1.9649 H 0 0 0 0 0 0 -0.8133 -0.1518 2.0549 H 0 0 0 0 0 0 -0.9302 -0.3060 -0.4850 H 0 0 0 0 0 0 0.8086 -0.3287 -0.5524 H 0 0 0 0 0 0 -2.1723 1.7662 0.1313 H 0 0 0 0 0 0 -2.1314 4.2518 0.1237 H 0 0 0 0 0 0 2.1630 4.1996 -0.1011 H 0 0 0 0 0 0 2.1442 1.7135 -0.0946 H 0 0 0 0 0 0 -3.1669 -2.7475 0.7030 H 0 0 0 0 0 0 -2.9951 -2.2707 2.3883 H 0 0 0 0 0 0 -2.5551 -1.1638 1.0893 H 0 0 0 0 0 0 -0.3357 -6.7024 0.5582 H 0 0 0 0 0 0 -0.3161 -6.7299 2.3153 H 0 0 0 0 0 0 0.9647 -12.6974 1.3249 H 0 0 0 0 0 0 2.7932 -9.4561 1.3576 H 0 0 0 0 0 0 3.0513 -11.1498 1.3277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 28 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02658104 > -13.1559 > 8.98741e-05 > 1 > ZINC02658104-2520 $$$$ ZINC02658104 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5079 -2.3417 1.4352 C 0 0 0 0 0 0 1.1074 -2.8656 1.4444 C 0 0 0 0 0 0 0.6636 -4.1548 1.4531 C 0 0 0 0 0 0 -0.7597 -4.1462 1.4615 C 0 0 0 0 0 0 -1.1588 -2.8288 1.4441 C 0 0 0 0 0 0 -0.0084 -2.0382 1.4513 N 0 0 0 0 0 0 0.0324 -0.5805 1.4557 C 0 0 0 0 0 0 -0.0322 -0.0122 0.0303 C 0 0 0 0 0 0 0.0071 1.5041 0.0186 C 0 0 0 0 0 0 -1.1917 2.2440 0.1004 C 0 0 0 0 0 0 -1.1539 3.6524 0.0955 C 0 0 0 0 0 0 0.0795 4.3249 0.0093 C 0 0 0 0 0 0 1.2768 3.5894 -0.0719 C 0 0 0 0 0 0 1.2424 2.1809 -0.0672 C 0 0 0 0 0 0 0.1146 5.6777 0.0054 F 0 0 0 0 0 0 -2.5396 -2.2313 1.4293 C 0 0 0 0 0 0 -1.6932 -5.3065 1.4897 C 0 0 0 0 0 0 -2.9180 -5.1843 1.5464 O 0 0 0 0 0 0 -1.0318 -6.6814 1.4517 C 0 0 0 0 0 0 -2.2203 -8.0594 1.4279 S 0 0 0 0 0 0 -1.1145 -9.4472 1.3866 C 0 0 0 0 0 0 -1.6975 -10.6355 1.3504 N 0 0 0 0 0 0 -0.8320 -13.6367 1.2613 H 0 0 0 0 0 0 -0.8909 -11.7000 1.3189 C 0 0 0 0 0 0 -1.4600 -12.9360 1.2812 O 0 0 0 0 0 0 0.5048 -11.5665 1.3239 C 0 0 0 0 0 0 0.9920 -10.2573 1.3635 C 0 0 0 0 0 0 0.1923 -9.1923 1.3948 N 0 0 0 0 0 0 2.3008 -10.0042 1.3719 N 0 0 0 0 0 0 2.7408 -1.8356 2.3723 H 0 0 0 0 0 0 3.2246 -3.1536 1.3110 H 0 0 0 0 0 0 2.6610 -1.6387 0.6165 H 0 0 0 0 0 0 1.3048 -5.0246 1.4585 H 0 0 0 0 0 0 0.9423 -0.2466 1.9533 H 0 0 0 0 0 0 -0.7853 -0.1995 2.0672 H 0 0 0 0 0 0 -0.9395 -0.3518 -0.4703 H 0 0 0 0 0 0 0.7976 -0.3986 -0.5623 H 0 0 0 0 0 0 -2.1438 1.7372 0.1671 H 0 0 0 0 0 0 -2.0693 4.2221 0.1574 H 0 0 0 0 0 0 2.2199 4.1113 -0.1382 H 0 0 0 0 0 0 2.1671 1.6256 -0.1298 H 0 0 0 0 0 0 -3.1826 -2.7583 0.7243 H 0 0 0 0 0 0 -2.9996 -2.3061 2.4147 H 0 0 0 0 0 0 -2.5530 -1.1857 1.1295 H 0 0 0 0 0 0 -0.4003 -6.7438 0.5661 H 0 0 0 0 0 0 -0.3872 -6.7845 2.3239 H 0 0 0 0 0 0 1.1665 -12.4177 1.2985 H 0 0 0 0 0 0 2.6225 -9.0494 1.4103 H 0 0 0 0 0 0 2.9988 -10.7301 1.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 28 2 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02658104 > -133.603 > 0.00012684 > 1 > ZINC02658104-2521 $$$$ ZINC02658104 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5049 -2.3314 1.3878 C 0 0 0 0 0 0 1.1025 -2.8497 1.4275 C 0 0 0 0 0 0 0.6526 -4.1366 1.4507 C 0 0 0 0 0 0 -0.7708 -4.1204 1.4872 C 0 0 0 0 0 0 -1.1628 -2.8010 1.4712 C 0 0 0 0 0 0 -0.0085 -2.0166 1.4527 N 0 0 0 0 0 0 0.0399 -0.5587 1.4504 C 0 0 0 0 0 0 -0.0494 0.0052 0.0244 C 0 0 0 0 0 0 -0.0021 1.5211 0.0072 C 0 0 0 0 0 0 -1.1950 2.2679 0.1111 C 0 0 0 0 0 0 -1.1497 3.6760 0.1012 C 0 0 0 0 0 0 0.0853 4.3415 -0.0120 C 0 0 0 0 0 0 1.2767 3.5993 -0.1155 C 0 0 0 0 0 0 1.2348 2.1910 -0.1058 C 0 0 0 0 0 0 0.1276 5.6941 -0.0205 F 0 0 0 0 0 0 -2.5402 -2.1945 1.4799 C 0 0 0 0 0 0 -1.7125 -5.2729 1.5388 C 0 0 0 0 0 0 -2.9342 -5.1425 1.6192 O 0 0 0 0 0 0 -1.0587 -6.6565 1.5040 C 0 0 0 0 0 0 -2.2657 -8.0180 1.4290 S 0 0 0 0 0 0 -1.2422 -9.5253 1.3328 C 0 0 0 0 0 0 -1.7342 -10.7141 1.1617 N 0 0 0 0 0 0 0.4717 -8.3482 1.6297 H 0 0 0 0 0 0 -0.8820 -11.8231 1.0958 C 0 0 0 0 0 0 -1.3139 -12.9625 0.9333 O 0 0 0 0 0 0 0.5584 -11.5730 1.2289 C 0 0 0 0 0 0 1.0277 -10.3205 1.4095 C 0 0 0 0 0 0 0.1221 -9.2740 1.4650 N 0 0 0 0 0 0 2.3903 -10.1263 1.5333 N 0 0 0 0 0 0 2.7589 -1.8223 2.3178 H 0 0 0 0 0 0 3.2165 -3.1458 1.2518 H 0 0 0 0 0 0 2.6439 -1.6317 0.5637 H 0 0 0 0 0 0 1.2933 -5.0057 1.4464 H 0 0 0 0 0 0 0.9609 -0.2272 1.9290 H 0 0 0 0 0 0 -0.7636 -0.1706 2.0761 H 0 0 0 0 0 0 -0.9681 -0.3306 -0.4576 H 0 0 0 0 0 0 0.7667 -0.3872 -0.5832 H 0 0 0 0 0 0 -2.1485 1.7668 0.1985 H 0 0 0 0 0 0 -2.0605 4.2510 0.1799 H 0 0 0 0 0 0 2.2209 4.1160 -0.2026 H 0 0 0 0 0 0 2.1552 1.6309 -0.1859 H 0 0 0 0 0 0 -3.2005 -2.7202 0.7901 H 0 0 0 0 0 0 -2.9818 -2.2604 2.4744 H 0 0 0 0 0 0 -2.5528 -1.1503 1.1747 H 0 0 0 0 0 0 -0.4100 -6.7076 0.6300 H 0 0 0 0 0 0 -0.4457 -6.7654 2.3978 H 0 0 0 0 0 0 1.2286 -12.4187 1.1797 H 0 0 0 0 0 0 2.8294 -9.2294 1.6783 H 0 0 0 0 0 0 3.0314 -10.9084 1.4935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02658104 > 24.2343 > 0.000110065 > 1 > ZINC02658104-2522 $$$$ ZINC02658201 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.7013 -5.1153 -0.0189 C 0 0 0 0 0 0 -2.0017 -5.3000 0.4870 C 0 0 0 0 0 0 -3.1183 -5.0804 -0.3436 C 0 0 0 0 0 0 -2.9438 -4.6674 -1.6842 C 0 0 0 0 0 0 -1.6315 -4.5168 -2.1927 C 0 0 0 0 0 0 -0.5166 -4.7289 -1.3592 C 0 0 0 0 0 0 -4.1448 -4.3985 -2.5278 C 0 0 0 0 0 0 -5.1871 -5.0326 -2.3631 O 0 0 0 0 0 0 -4.0586 -3.3231 -3.5651 C 0 0 0 0 0 0 -4.6513 -3.6160 -4.8150 C 0 0 0 0 0 0 -4.6367 -2.6796 -5.8621 C 0 0 0 0 0 0 -4.0377 -1.4250 -5.6694 C 0 0 0 0 0 0 -3.4582 -1.1071 -4.4285 C 0 0 0 0 0 0 -3.4523 -2.0437 -3.3653 C 0 0 0 0 0 0 -2.9023 -1.6718 -2.1021 N 0 0 0 0 0 0 -1.7610 -1.0003 -1.8758 C 0 0 0 0 0 0 -1.0794 -0.4870 -2.7634 O 0 0 0 0 0 0 -1.3256 -0.9110 -0.4106 C 0 0 0 0 0 0 -0.0238 -0.2539 -0.2922 N 0 0 0 0 0 0 0.1348 1.0401 -0.0135 C 0 0 0 0 0 0 -0.7573 1.8738 0.1460 O 0 0 0 0 0 0 1.6308 1.3229 0.1235 C 0 0 0 0 0 0 2.0205 1.9568 1.4670 C 0 0 0 0 0 0 1.9498 3.4737 1.2357 C 0 0 0 0 0 0 2.0077 3.6943 -0.2865 C 0 0 0 0 0 0 2.1654 2.3078 -0.9252 C 0 0 0 0 0 0 2.1251 -0.0280 -0.0452 N 0 0 0 0 0 0 1.1451 -0.9061 -0.2692 C 0 0 0 0 0 0 1.3096 -2.1149 -0.4057 O 0 0 0 0 0 0 -5.3578 -3.0696 -7.3786 Cl 0 0 0 0 0 0 0.1581 -5.2722 0.6175 H 0 0 0 0 0 0 -2.1421 -5.6094 1.5130 H 0 0 0 0 0 0 -4.1139 -5.2235 0.0546 H 0 0 0 0 0 0 -1.4680 -4.2134 -3.2178 H 0 0 0 0 0 0 0.4837 -4.5835 -1.7437 H 0 0 0 0 0 0 -5.1246 -4.5743 -4.9796 H 0 0 0 0 0 0 -4.0298 -0.7014 -6.4713 H 0 0 0 0 0 0 -3.0225 -0.1259 -4.3026 H 0 0 0 0 0 0 -3.3050 -2.1024 -1.2844 H 0 0 0 0 0 0 -1.2807 -1.9166 0.0118 H 0 0 0 0 0 0 -2.0844 -0.3682 0.1552 H 0 0 0 0 0 0 1.3729 1.6451 2.2886 H 0 0 0 0 0 0 3.0399 1.6754 1.7338 H 0 0 0 0 0 0 2.7596 3.9908 1.7521 H 0 0 0 0 0 0 1.0119 3.8712 1.6276 H 0 0 0 0 0 0 2.8193 4.3635 -0.5744 H 0 0 0 0 0 0 1.0765 4.1536 -0.6230 H 0 0 0 0 0 0 3.2201 2.1122 -1.1222 H 0 0 0 0 0 0 1.6392 2.2407 -1.8797 H 0 0 0 0 0 0 3.0963 -0.2875 0.0076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 M END > ZINC02658201 > 7.57123 > 4.67126e-05 > 1 > ZINC02658201-2523 $$$$ ZINC02660538 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.2079 -9.9979 -2.3683 C 0 0 0 0 0 0 8.4404 -8.7334 -1.9789 C 0 0 0 0 0 0 9.1268 -8.1077 -0.9047 O 0 0 0 0 0 0 8.6095 -6.9406 -0.3872 C 0 0 0 0 0 0 9.3167 -6.3484 0.6771 C 0 0 0 0 0 0 8.8632 -5.1538 1.2696 C 0 0 0 0 0 0 7.6875 -4.5272 0.8049 C 0 0 0 0 0 0 6.9742 -5.1167 -0.2624 C 0 0 0 0 0 0 7.4287 -6.3122 -0.8546 C 0 0 0 0 0 0 7.2252 -3.2863 1.4275 C 0 0 0 0 0 0 7.7814 -2.6079 2.4368 N 0 0 0 0 0 0 6.9752 -1.5136 2.6564 N 0 0 0 0 0 0 5.9896 -1.6114 1.7623 C 0 0 0 0 0 0 6.0870 -2.7013 0.9602 O 0 0 0 0 0 0 4.9081 -0.7271 1.5841 N 0 0 0 0 0 0 4.6116 0.3978 2.2499 C 0 0 0 0 0 0 5.2678 0.8695 3.1745 O 0 0 0 0 0 0 3.3450 1.1201 1.7876 C 0 0 0 0 0 0 2.7491 0.3972 0.7094 O 0 0 0 0 0 0 1.5900 0.8916 0.1514 C 0 0 0 0 0 0 0.9499 2.0804 0.5849 C 0 0 0 0 0 0 -0.2341 2.5214 -0.0370 C 0 0 0 0 0 0 -0.7923 1.7840 -1.0957 C 0 0 0 0 0 0 -0.1654 0.6036 -1.5333 C 0 0 0 0 0 0 1.0211 0.1568 -0.9141 C 0 0 0 0 0 0 1.6863 -1.1184 -1.3967 C 0 0 0 0 0 0 -2.2421 2.3254 -1.8560 Cl 0 0 0 0 0 0 9.2714 -10.6894 -1.5278 H 0 0 0 0 0 0 8.7175 -10.5153 -3.1928 H 0 0 0 0 0 0 10.2242 -9.7562 -2.6801 H 0 0 0 0 0 0 7.4251 -8.9984 -1.6797 H 0 0 0 0 0 0 8.3817 -8.0615 -2.8366 H 0 0 0 0 0 0 10.2185 -6.8181 1.0425 H 0 0 0 0 0 0 9.4223 -4.7172 2.0854 H 0 0 0 0 0 0 6.0716 -4.6551 -0.6348 H 0 0 0 0 0 0 6.8527 -6.7274 -1.6672 H 0 0 0 0 0 0 4.2530 -0.9589 0.8547 H 0 0 0 0 0 0 3.6164 2.1292 1.4737 H 0 0 0 0 0 0 2.6583 1.1908 2.6325 H 0 0 0 0 0 0 1.3433 2.6772 1.3934 H 0 0 0 0 0 0 -0.7167 3.4278 0.2979 H 0 0 0 0 0 0 -0.6034 0.0453 -2.3476 H 0 0 0 0 0 0 1.7421 -1.8447 -0.5856 H 0 0 0 0 0 0 1.1347 -1.5722 -2.2204 H 0 0 0 0 0 0 2.6986 -0.9079 -1.7424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02660538 > -8.67424 > 9.98355e-05 > 1 > ZINC02660538-2524 $$$$ ZINC02661308 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3171 1.3891 -0.1548 C 0 0 0 0 0 0 -0.1431 -0.0957 -0.1330 C 0 0 0 0 0 0 -0.0786 -0.9804 -1.1686 C 0 0 0 0 0 0 0.0781 -2.2921 -0.6374 C 0 0 0 0 0 0 0.0882 -2.1761 0.7346 C 0 0 0 0 0 0 -0.0149 -0.8194 1.0454 N 0 0 0 0 0 0 -0.0126 -0.2427 2.3888 C 0 0 0 0 0 0 -1.3710 -0.1850 3.0194 C 0 0 0 0 0 0 -2.5756 -0.5968 2.5037 C 0 0 0 0 0 0 -3.6699 -0.3872 3.3927 C 0 0 0 0 0 0 -3.2866 0.1833 4.5775 C 0 0 0 0 0 0 -1.5697 0.4735 4.6227 S 0 0 0 0 0 0 0.1894 -3.2203 1.8123 C 0 0 0 0 0 0 0.2124 -3.5774 -1.3766 C 0 0 0 0 0 0 0.4116 -4.6597 -0.8221 O 0 0 0 0 0 0 0.0935 -3.4775 -2.8981 C 0 0 0 0 0 0 0.2432 -5.0835 -3.7483 S 0 0 0 0 0 0 0.0553 -4.5101 -5.4009 C 0 0 0 0 0 0 -0.1924 -3.2517 -5.7713 N 0 0 0 0 0 0 -0.2743 -3.2743 -7.1593 N 0 0 0 0 0 0 -0.0758 -4.5451 -7.5411 C 0 0 0 0 0 0 0.1362 -5.3224 -6.4616 N 0 0 0 0 0 0 0.3890 -6.7146 -6.4186 N 0 0 0 0 0 0 -0.1039 -4.9575 -8.9453 C 0 0 0 0 0 0 -0.2325 -4.2392 -10.1033 C 0 0 0 0 0 0 -0.1936 -5.1763 -11.1735 C 0 0 0 0 0 0 -0.0452 -6.4029 -10.5917 C 0 0 0 0 0 0 0.0084 -6.2874 -9.2364 O 0 0 0 0 0 0 0.5932 1.8938 0.1686 H 0 0 0 0 0 0 -0.5507 1.7378 -1.1609 H 0 0 0 0 0 0 -1.1333 1.6979 0.4992 H 0 0 0 0 0 0 -0.1374 -0.7066 -2.2125 H 0 0 0 0 0 0 0.6695 -0.8132 3.0188 H 0 0 0 0 0 0 0.4137 0.7590 2.3453 H 0 0 0 0 0 0 -2.7037 -1.0390 1.5252 H 0 0 0 0 0 0 -4.6830 -0.6597 3.1329 H 0 0 0 0 0 0 -3.9023 0.4499 5.4248 H 0 0 0 0 0 0 -0.3373 -4.1317 1.5312 H 0 0 0 0 0 0 1.2307 -3.4812 2.0011 H 0 0 0 0 0 0 -0.2578 -2.8946 2.7505 H 0 0 0 0 0 0 -0.8699 -3.0307 -3.1428 H 0 0 0 0 0 0 0.8692 -2.8057 -3.2652 H 0 0 0 0 0 0 0.3108 -6.9947 -5.4495 H 0 0 0 0 0 0 -0.3522 -7.1687 -6.9331 H 0 0 0 0 0 0 -0.3401 -3.1655 -10.1604 H 0 0 0 0 0 0 -0.2644 -4.9778 -12.2334 H 0 0 0 0 0 0 0.0359 -7.4108 -10.9739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC02661308 > 39.2328 > 7.24156e-05 > 1 > ZINC02661308-2525 $$$$ ZINC02661801 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7483 -5.1837 -0.8170 C 0 0 0 0 0 0 4.3419 -3.7625 -0.8511 C 0 0 1 0 0 0 5.0763 -3.7116 -1.6553 H 0 0 0 0 0 0 3.2707 -2.7298 -1.2441 C 0 0 0 0 0 0 2.5510 -2.9501 -2.2158 O 0 0 0 0 0 0 3.1868 -1.6301 -0.4751 N 0 0 0 0 0 0 2.3176 -0.5084 -0.5675 C 0 0 0 0 0 0 1.5690 -0.1843 -1.7248 C 0 0 0 0 0 0 0.7371 0.9516 -1.7383 C 0 0 0 0 0 0 0.6432 1.7797 -0.6053 C 0 0 0 0 0 0 1.4151 1.4810 0.5466 C 0 0 0 0 0 0 2.2366 0.3377 0.5594 C 0 0 0 0 0 0 1.3739 2.2839 1.6642 O 0 0 0 0 0 0 0.8093 3.5718 1.4422 C 0 0 0 0 0 0 -0.4877 3.4316 0.6301 C 0 0 0 0 0 0 -0.1909 2.8734 -0.6448 O 0 0 0 0 0 0 5.1910 -3.3734 0.7279 S 0 0 0 0 0 0 6.6433 -4.3635 0.5742 C 0 0 0 0 0 0 7.1496 -4.8139 -0.5804 N 0 0 0 0 0 0 8.3019 -5.5639 -0.3931 N 0 0 0 0 0 0 8.6356 -5.6474 0.8966 C 0 0 0 0 0 0 7.5631 -4.8118 2.0050 S 0 0 0 0 0 0 9.7430 -6.3349 1.3593 N 0 0 0 0 0 0 10.7595 -7.0991 0.6692 C 0 0 0 0 0 0 11.7926 -7.6429 1.6307 C 0 0 0 0 0 0 12.7850 -6.7887 2.1539 C 0 0 0 0 0 0 13.7392 -7.2872 3.0623 C 0 0 0 0 0 0 13.7002 -8.6401 3.4527 C 0 0 0 0 0 0 12.7060 -9.4936 2.9359 C 0 0 0 0 0 0 11.7517 -8.9953 2.0272 C 0 0 0 0 0 0 4.5182 -5.9360 -0.6491 H 0 0 0 0 0 0 3.0042 -5.2820 -0.0261 H 0 0 0 0 0 0 3.2608 -5.4337 -1.7605 H 0 0 0 0 0 0 3.8146 -1.6487 0.3159 H 0 0 0 0 0 0 1.6160 -0.7885 -2.6182 H 0 0 0 0 0 0 0.1621 1.1856 -2.6218 H 0 0 0 0 0 0 2.8078 0.1213 1.4498 H 0 0 0 0 0 0 0.6060 4.0390 2.4058 H 0 0 0 0 0 0 1.5271 4.2061 0.9200 H 0 0 0 0 0 0 -1.2071 2.7999 1.1532 H 0 0 0 0 0 0 -0.9554 4.4060 0.4887 H 0 0 0 0 0 0 9.8723 -6.3260 2.3600 H 0 0 0 0 0 0 10.2888 -7.9168 0.1212 H 0 0 0 0 0 0 11.2493 -6.4653 -0.0718 H 0 0 0 0 0 0 12.8150 -5.7501 1.8568 H 0 0 0 0 0 0 14.5013 -6.6322 3.4592 H 0 0 0 0 0 0 14.4326 -9.0230 4.1488 H 0 0 0 0 0 0 12.6750 -10.5309 3.2367 H 0 0 0 0 0 0 10.9883 -9.6529 1.6367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02661801 > 2_S_17_4_1_3 > -6.98066 > 0.000104556 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02661801-2526 $$$$ ZINC02661802 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.0688 -4.8245 1.5864 C 0 0 0 0 0 0 4.5449 -3.5016 0.9577 C 0 0 2 0 0 0 5.3163 -3.0709 1.5967 H 0 0 0 0 0 0 3.4140 -2.4589 0.9653 C 0 0 0 0 0 0 2.8438 -2.2025 2.0230 O 0 0 0 0 0 0 3.1280 -1.8736 -0.2109 N 0 0 0 0 0 0 2.1595 -0.8840 -0.5348 C 0 0 0 0 0 0 2.2932 -0.2435 -1.7851 C 0 0 0 0 0 0 1.3658 0.7342 -2.1917 C 0 0 0 0 0 0 0.2865 1.0788 -1.3586 C 0 0 0 0 0 0 0.1480 0.4511 -0.0939 C 0 0 0 0 0 0 1.0728 -0.5340 0.3042 C 0 0 0 0 0 0 -0.8856 0.7773 0.7549 O 0 0 0 0 0 0 -1.5376 2.0028 0.4432 C 0 0 0 0 0 0 -1.8348 2.0539 -1.0634 C 0 0 0 0 0 0 -0.6120 2.0269 -1.7915 O 0 0 0 0 0 0 5.2712 -3.7888 -0.7024 S 0 0 0 0 0 0 6.8020 -4.5491 -0.2647 C 0 0 0 0 0 0 7.4099 -4.4286 0.9219 N 0 0 0 0 0 0 8.6031 -5.1349 0.9763 N 0 0 0 0 0 0 8.8641 -5.7580 -0.1749 C 0 0 0 0 0 0 7.6658 -5.5361 -1.4367 S 0 0 0 0 0 0 9.9912 -6.5301 -0.3907 N 0 0 0 0 0 0 11.1030 -6.8722 0.4695 C 0 0 0 0 0 0 12.1145 -7.7369 -0.2493 C 0 0 0 0 0 0 12.1471 -9.1283 -0.0241 C 0 0 0 0 0 0 13.0797 -9.9325 -0.7084 C 0 0 0 0 0 0 13.9785 -9.3477 -1.6219 C 0 0 0 0 0 0 13.9435 -7.9586 -1.8527 C 0 0 0 0 0 0 13.0109 -7.1544 -1.1687 C 0 0 0 0 0 0 3.6424 -4.6620 2.5776 H 0 0 0 0 0 0 3.3036 -5.3007 0.9730 H 0 0 0 0 0 0 4.8904 -5.5299 1.7063 H 0 0 0 0 0 0 3.7282 -2.1795 -0.9633 H 0 0 0 0 0 0 3.1102 -0.4941 -2.4457 H 0 0 0 0 0 0 1.4750 1.2180 -3.1508 H 0 0 0 0 0 0 0.9229 -1.0049 1.2633 H 0 0 0 0 0 0 -2.4627 2.0663 1.0163 H 0 0 0 0 0 0 -0.9112 2.8436 0.7447 H 0 0 0 0 0 0 -2.4632 1.2140 -1.3631 H 0 0 0 0 0 0 -2.3747 2.9672 -1.3136 H 0 0 0 0 0 0 10.0592 -6.9528 -1.3045 H 0 0 0 0 0 0 11.5868 -5.9583 0.8179 H 0 0 0 0 0 0 10.7303 -7.3879 1.3560 H 0 0 0 0 0 0 11.4568 -9.5820 0.6726 H 0 0 0 0 0 0 13.1054 -10.9982 -0.5326 H 0 0 0 0 0 0 14.6943 -9.9647 -2.1456 H 0 0 0 0 0 0 14.6322 -7.5100 -2.5540 H 0 0 0 0 0 0 12.9839 -6.0890 -1.3484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02661802 > 2_R_17_4_1_3 > -6.49671 > 9.50306e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC02661802-2527 $$$$ ZINC02661900 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8505 2.5322 2.9796 C 0 0 0 0 0 0 0.6301 2.3797 2.6138 C 0 0 0 0 0 0 0.8212 1.5798 1.3324 C 0 0 0 0 0 0 0.9926 0.1837 1.4316 C 0 0 0 0 0 0 1.1531 -0.5991 0.2751 C 0 0 0 0 0 0 1.1485 0.0106 -0.9916 C 0 0 0 0 0 0 0.9793 1.4052 -1.1129 C 0 0 0 0 0 0 0.7965 2.1944 0.0537 C 0 0 0 0 0 0 0.6525 3.6013 -0.0297 N 0 0 0 0 0 0 -0.4200 4.2508 -0.5030 C 0 0 0 0 0 0 -1.3975 3.6976 -0.9999 O 0 0 0 0 0 0 -0.3957 5.7708 -0.3823 C 0 0 0 0 0 0 -1.3646 6.1754 0.6337 N 0 0 0 0 0 0 -1.0689 6.2870 1.9289 C 0 0 0 0 0 0 0.0150 6.0222 2.4538 O 0 0 0 0 0 0 -2.2926 6.8229 2.6722 C 0 0 2 0 0 0 -3.1329 7.0733 1.5156 N 0 0 0 0 0 0 -2.5757 6.6789 0.3690 C 0 0 0 0 0 0 -3.0920 6.8130 -0.7348 O 0 0 0 0 0 0 -1.9885 8.1546 3.3903 C 0 0 0 0 0 0 -2.8490 5.7408 3.6151 C 0 0 0 0 0 0 -2.2336 5.5076 4.8688 C 0 0 0 0 0 0 -2.7263 4.5188 5.7425 C 0 0 0 0 0 0 -3.8377 3.7413 5.3724 C 0 0 0 0 0 0 -4.4569 3.9562 4.1285 C 0 0 0 0 0 0 -3.9688 4.9485 3.2561 C 0 0 0 0 0 0 -4.4343 2.5241 6.4380 Cl 0 0 0 0 0 0 1.0039 2.0229 -2.5012 C 0 0 0 0 0 0 -0.9626 3.0950 3.9049 H 0 0 0 0 0 0 -1.4006 3.0586 2.1993 H 0 0 0 0 0 0 -1.3243 1.5606 3.1209 H 0 0 0 0 0 0 1.1541 1.8777 3.4278 H 0 0 0 0 0 0 1.0982 3.3603 2.5283 H 0 0 0 0 0 0 0.9938 -0.2954 2.3998 H 0 0 0 0 0 0 1.2797 -1.6687 0.3594 H 0 0 0 0 0 0 1.2763 -0.6008 -1.8729 H 0 0 0 0 0 0 1.3128 4.1503 0.4973 H 0 0 0 0 0 0 0.6047 6.1301 -0.1358 H 0 0 0 0 0 0 -0.6445 6.1988 -1.3550 H 0 0 0 0 0 0 -4.0503 7.4844 1.5670 H 0 0 0 0 0 0 -1.6360 8.9142 2.6912 H 0 0 0 0 0 0 -2.8779 8.5468 3.8839 H 0 0 0 0 0 0 -1.2117 8.0437 4.1469 H 0 0 0 0 0 0 -1.3647 6.0740 5.1695 H 0 0 0 0 0 0 -2.2459 4.3483 6.6949 H 0 0 0 0 0 0 -5.3069 3.3540 3.8419 H 0 0 0 0 0 0 -4.4660 5.0756 2.3056 H 0 0 0 0 0 0 -0.0097 2.2646 -2.8220 H 0 0 0 0 0 0 1.5989 2.9357 -2.5130 H 0 0 0 0 0 0 1.4337 1.3383 -3.2322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02661900 > 16_S_17_14_21_20 > -35.7303 > 0.000111744 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC02661900-2528 $$$$ ZINC02661901 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.2040 -3.4386 0.8302 C 0 0 0 0 0 0 -2.1739 -2.3929 0.3860 C 0 0 0 0 0 0 -2.6104 -0.9769 0.7372 C 0 0 0 0 0 0 -3.3363 -0.2407 -0.2217 C 0 0 0 0 0 0 -3.7754 1.0638 0.0637 C 0 0 0 0 0 0 -3.4861 1.6449 1.3105 C 0 0 0 0 0 0 -2.7605 0.9266 2.2830 C 0 0 0 0 0 0 -2.3349 -0.3996 2.0042 C 0 0 0 0 0 0 -1.5803 -1.1407 2.9475 N 0 0 0 0 0 0 -2.0429 -1.6409 4.1019 C 0 0 0 0 0 0 -3.1788 -1.4516 4.5291 O 0 0 0 0 0 0 -1.0771 -2.5172 4.8942 C 0 0 0 0 0 0 -1.5367 -3.9023 4.8244 N 0 0 0 0 0 0 -1.2242 -4.7307 3.8282 C 0 0 0 0 0 0 -0.6092 -4.4317 2.8020 O 0 0 0 0 0 0 -1.7699 -6.1237 4.1491 C 0 0 1 0 0 0 -2.4057 -5.8001 5.4137 N 0 0 0 0 0 0 -2.1803 -4.5445 5.8052 C 0 0 0 0 0 0 -2.5126 -4.0848 6.8920 O 0 0 0 0 0 0 -2.8287 -6.5691 3.1213 C 0 0 0 0 0 0 -0.6220 -7.1407 4.2830 C 0 0 0 0 0 0 0.1292 -7.5104 3.1413 C 0 0 0 0 0 0 1.1783 -8.4450 3.2380 C 0 0 0 0 0 0 1.4906 -9.0279 4.4788 C 0 0 0 0 0 0 0.7521 -8.6739 5.6221 C 0 0 0 0 0 0 -0.2973 -7.7387 5.5269 C 0 0 0 0 0 0 2.7748 -10.1723 4.5986 Cl 0 0 0 0 0 0 -2.4500 1.6061 3.6065 C 0 0 0 0 0 0 -3.3692 -3.3951 1.9068 H 0 0 0 0 0 0 -2.8682 -4.4455 0.5830 H 0 0 0 0 0 0 -4.1649 -3.2744 0.3419 H 0 0 0 0 0 0 -1.2008 -2.6118 0.8251 H 0 0 0 0 0 0 -2.0272 -2.4638 -0.6922 H 0 0 0 0 0 0 -3.5661 -0.6784 -1.1821 H 0 0 0 0 0 0 -4.3343 1.6201 -0.6748 H 0 0 0 0 0 0 -3.8247 2.6498 1.5166 H 0 0 0 0 0 0 -0.6962 -1.5027 2.6270 H 0 0 0 0 0 0 -0.0587 -2.4259 4.5132 H 0 0 0 0 0 0 -1.0536 -2.1623 5.9261 H 0 0 0 0 0 0 -2.8824 -6.4739 5.9895 H 0 0 0 0 0 0 -2.3995 -6.6863 2.1259 H 0 0 0 0 0 0 -3.2729 -7.5239 3.4027 H 0 0 0 0 0 0 -3.6362 -5.8401 3.0358 H 0 0 0 0 0 0 -0.0878 -7.0691 2.1788 H 0 0 0 0 0 0 1.7467 -8.7147 2.3598 H 0 0 0 0 0 0 0.9934 -9.1227 6.5747 H 0 0 0 0 0 0 -0.8393 -7.4939 6.4281 H 0 0 0 0 0 0 -3.1195 1.2372 4.3839 H 0 0 0 0 0 0 -1.4222 1.4147 3.9138 H 0 0 0 0 0 0 -2.5784 2.6862 3.5371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02661901 > 16_R_17_14_21_20 > -34.8718 > 0.000132138 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC02661901-2529 $$$$ ZINC02662042 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 11.1879 2.2856 8.1331 C 0 0 0 0 0 0 9.8076 2.4557 7.5331 C 0 0 0 0 0 0 9.2755 1.4623 6.6863 C 0 0 0 0 0 0 7.9931 1.6222 6.1270 C 0 0 0 0 0 0 7.2306 2.7740 6.4133 C 0 0 0 0 0 0 7.7691 3.7718 7.2505 C 0 0 0 0 0 0 9.0514 3.6126 7.8109 C 0 0 0 0 0 0 6.0103 2.9489 5.8791 N 0 0 0 0 0 0 4.8781 2.1583 5.8021 C 0 0 0 0 0 0 3.7273 2.6079 5.3083 N 0 0 0 0 0 0 2.7165 1.6428 5.3474 C 0 0 0 0 0 0 3.1270 0.4524 5.8961 C 0 0 0 0 0 0 4.7987 0.4982 6.3839 S 0 0 0 0 0 0 1.3547 1.9667 4.8152 C 0 0 0 0 0 0 0.9620 0.8336 3.4496 S 0 0 0 0 0 0 -0.5895 1.5126 2.9617 C 0 0 0 0 0 0 -1.2923 2.3837 3.6854 N 0 0 0 0 0 0 -2.4263 2.6368 2.9512 N 0 0 0 0 0 0 -2.3297 1.8881 1.8467 C 0 0 0 0 0 0 -1.1809 1.1749 1.7996 N 0 0 0 0 0 0 -0.6858 0.2783 0.7656 C 0 0 0 0 0 0 -3.3749 1.8832 0.8257 C 0 0 0 0 0 0 -3.8550 0.6800 0.2721 C 0 0 0 0 0 0 -4.8596 0.7457 -0.7062 C 0 0 0 0 0 0 -5.3834 1.9046 -1.1454 N 0 0 0 0 0 0 -4.9300 3.0533 -0.6092 C 0 0 0 0 0 0 -3.9293 3.0947 0.3730 C 0 0 0 0 0 0 11.9412 2.7104 7.4694 H 0 0 0 0 0 0 11.2576 2.7872 9.0987 H 0 0 0 0 0 0 11.4190 1.2309 8.2855 H 0 0 0 0 0 0 9.8476 0.5750 6.4579 H 0 0 0 0 0 0 7.6032 0.8580 5.4710 H 0 0 0 0 0 0 7.2018 4.6626 7.4772 H 0 0 0 0 0 0 9.4498 4.3834 8.4543 H 0 0 0 0 0 0 5.7808 3.9102 5.6836 H 0 0 0 0 0 0 2.5480 -0.4473 6.0335 H 0 0 0 0 0 0 1.3117 2.9953 4.4540 H 0 0 0 0 0 0 0.6039 1.8697 5.6000 H 0 0 0 0 0 0 -0.9598 -0.7484 1.0085 H 0 0 0 0 0 0 0.3998 0.3482 0.6932 H 0 0 0 0 0 0 -1.1035 0.5458 -0.2049 H 0 0 0 0 0 0 -3.4765 -0.2768 0.5983 H 0 0 0 0 0 0 -5.2528 -0.1574 -1.1492 H 0 0 0 0 0 0 -5.3765 3.9656 -0.9766 H 0 0 0 0 0 0 -3.5971 4.0387 0.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02662042 > -63.6909 > 6.36383e-05 > 1 > ZINC02662042-2530 $$$$ ZINC02662045 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.8697 -10.7307 -7.6794 C 0 0 0 0 0 0 7.4744 -10.4177 -6.4467 C 0 0 0 0 0 0 7.4852 -9.0869 -5.9846 C 0 0 0 0 0 0 6.8860 -8.0632 -6.7500 C 0 0 0 0 0 0 6.2886 -8.3811 -7.9882 C 0 0 0 0 0 0 6.2778 -9.7119 -8.4507 C 0 0 0 0 0 0 6.9106 -6.6229 -6.2696 C 0 0 0 0 0 0 7.0081 -6.5276 -4.8537 O 0 0 0 0 0 0 7.0448 -5.2756 -4.2808 C 0 0 0 0 0 0 7.1229 -5.2208 -2.8762 C 0 0 0 0 0 0 7.1660 -3.9872 -2.1995 C 0 0 0 0 0 0 7.1246 -2.7741 -2.9257 C 0 0 0 0 0 0 7.0575 -2.8250 -4.3335 C 0 0 0 0 0 0 7.0140 -4.0608 -5.0078 C 0 0 0 0 0 0 7.1828 -1.4879 -2.3232 N 0 0 0 0 0 0 6.9414 -1.1240 -1.0502 C 0 0 0 0 0 0 6.6134 -1.8979 -0.1551 O 0 0 0 0 0 0 7.0994 0.3588 -0.7179 C 0 0 0 0 0 0 6.7588 1.4828 -2.1077 S 0 0 0 0 0 0 7.0745 3.0853 -1.3053 C 0 0 0 0 0 0 7.4516 3.3775 -0.1073 N 0 0 0 0 0 0 7.4897 4.7286 -0.1389 N 0 0 0 0 0 0 7.7110 5.2561 0.6919 H 0 0 0 0 0 0 7.1168 5.2608 -1.2975 C 0 0 0 0 0 0 6.9651 6.4530 -1.5416 O 0 0 0 0 0 0 6.9049 4.2138 -2.0935 N 0 0 0 0 0 0 6.2557 4.2027 -3.3761 C 0 0 0 0 0 0 6.5466 5.2714 -4.4094 C 0 0 0 0 0 0 7.0544 3.8600 -4.6142 C 0 0 0 0 0 0 6.8613 -11.7516 -8.0333 H 0 0 0 0 0 0 7.9308 -11.1975 -5.8544 H 0 0 0 0 0 0 7.9530 -8.8528 -5.0390 H 0 0 0 0 0 0 5.8348 -7.6045 -8.5865 H 0 0 0 0 0 0 5.8158 -9.9514 -9.3976 H 0 0 0 0 0 0 6.0006 -6.1254 -6.6094 H 0 0 0 0 0 0 7.7630 -6.1294 -6.7387 H 0 0 0 0 0 0 7.1516 -6.1398 -2.3093 H 0 0 0 0 0 0 7.2376 -4.0018 -1.1225 H 0 0 0 0 0 0 7.0321 -1.9147 -4.9142 H 0 0 0 0 0 0 6.9576 -4.0484 -6.0850 H 0 0 0 0 0 0 7.3719 -0.7198 -2.9480 H 0 0 0 0 0 0 8.1156 0.5261 -0.3600 H 0 0 0 0 0 0 6.4294 0.6072 0.1063 H 0 0 0 0 0 0 5.2236 3.8560 -3.3614 H 0 0 0 0 0 0 5.7180 5.6049 -5.0312 H 0 0 0 0 0 0 7.2860 6.0364 -4.1785 H 0 0 0 0 0 0 8.1246 3.6951 -4.5037 H 0 0 0 0 0 0 6.5664 3.2559 -5.3766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02662045 > 36.6056 > 0.000110062 > 1 > ZINC02662045-2531 $$$$ ZINC02662267 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.2782 -1.8683 1.6614 C 0 0 0 0 0 0 7.6684 -0.7649 0.8790 C 0 0 0 0 0 0 7.9257 -0.9326 -0.4952 C 0 0 0 0 0 0 7.7984 -2.2001 -1.0976 C 0 0 0 0 0 0 7.4162 -3.3078 -0.3044 C 0 0 0 0 0 0 7.1519 -3.1392 1.0689 C 0 0 0 0 0 0 8.0578 -2.2998 -2.4451 O 0 0 0 0 0 0 7.4468 -3.2807 -3.1887 C 0 0 0 0 0 0 8.2366 -4.3342 -3.6894 C 0 0 0 0 0 0 7.6537 -5.3499 -4.4694 C 0 0 0 0 0 0 6.2766 -5.3125 -4.7535 C 0 0 0 0 0 0 5.4822 -4.2585 -4.2629 C 0 0 0 0 0 0 6.0623 -3.2272 -3.4830 C 0 0 0 0 0 0 5.3274 -2.1419 -2.9324 N 0 0 0 0 0 0 4.0796 -1.7170 -3.1900 C 0 0 0 0 0 0 3.3517 -2.1830 -4.0620 O 0 0 0 0 0 0 3.5813 -0.5446 -2.3503 C 0 0 0 0 0 0 4.0079 -0.6883 -0.5895 S 0 0 0 0 0 0 3.2684 0.8457 0.0477 C 0 0 0 0 0 0 2.6525 1.8071 -0.5518 N 0 0 0 0 0 0 2.3724 2.6497 0.4680 N 0 0 0 0 0 0 1.9200 3.5343 0.2944 H 0 0 0 0 0 0 2.8277 2.2500 1.6502 C 0 0 0 0 0 0 2.8018 2.8848 2.6993 O 0 0 0 0 0 0 3.3559 1.0501 1.4165 N 0 0 0 0 0 0 4.1970 0.2771 2.2880 C 0 0 0 0 0 0 3.8753 0.1333 3.7607 C 0 0 0 0 0 0 3.7003 -1.0458 2.8272 C 0 0 0 0 0 0 5.5624 -6.5645 -5.7001 Cl 0 0 0 0 0 0 7.0817 -1.7413 2.7167 H 0 0 0 0 0 0 7.7744 0.2098 1.3333 H 0 0 0 0 0 0 8.2295 -0.0840 -1.0912 H 0 0 0 0 0 0 7.3221 -4.2922 -0.7396 H 0 0 0 0 0 0 6.8579 -3.9881 1.6694 H 0 0 0 0 0 0 9.2943 -4.3610 -3.4725 H 0 0 0 0 0 0 8.2603 -6.1585 -4.8504 H 0 0 0 0 0 0 4.4283 -4.2710 -4.4946 H 0 0 0 0 0 0 5.8258 -1.6181 -2.2273 H 0 0 0 0 0 0 2.4970 -0.4731 -2.4455 H 0 0 0 0 0 0 3.9978 0.3793 -2.7520 H 0 0 0 0 0 0 5.2594 0.3357 2.0623 H 0 0 0 0 0 0 4.7121 0.1063 4.4559 H 0 0 0 0 0 0 2.9705 0.6004 4.1462 H 0 0 0 0 0 0 2.6819 -1.3453 2.5861 H 0 0 0 0 0 0 4.4187 -1.8599 2.8998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02662267 > 25.8857 > 0.000108675 > 1 > ZINC02662267-2532 $$$$ ZINC02662787 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.7972 0.3070 -3.7704 C 0 0 0 0 0 0 4.6410 -0.7602 -2.7759 N 0 0 0 0 0 0 3.9642 -1.9690 -3.2599 C 0 0 0 0 0 0 4.4183 -0.3066 -1.1216 S 0 0 0 0 0 0 5.3351 0.8100 -0.8492 O 0 0 0 0 0 0 4.4670 -1.5384 -0.3211 O 0 0 0 0 0 0 2.7385 0.3193 -1.1024 C 0 0 0 0 0 0 1.6651 -0.5678 -0.8973 C 0 0 0 0 0 0 0.3442 -0.0754 -0.8942 C 0 0 0 0 0 0 0.0927 1.3034 -1.0791 C 0 0 0 0 0 0 1.1814 2.1851 -1.2931 C 0 0 0 0 0 0 2.5028 1.6936 -1.2993 C 0 0 0 0 0 0 -1.3233 1.8052 -1.0895 C 0 0 0 0 0 0 -2.2297 1.1020 -1.5289 O 0 0 0 0 0 0 -1.4870 3.0156 -0.5365 N 0 0 0 0 0 0 -2.6484 3.8291 -0.4599 C 0 0 0 0 0 0 -3.9727 3.3449 -0.5919 C 0 0 0 0 0 0 -5.0628 4.2316 -0.4927 C 0 0 0 0 0 0 -4.8409 5.6013 -0.2563 C 0 0 0 0 0 0 -3.5271 6.0867 -0.1153 C 0 0 0 0 0 0 -2.4335 5.2033 -0.2177 C 0 0 0 0 0 0 -1.1516 5.6710 -0.0749 O 0 0 0 0 0 0 -0.6296 6.4253 -1.0952 C 0 0 0 0 0 0 -0.6820 5.9919 -2.4396 C 0 0 0 0 0 0 -0.1199 6.7825 -3.4609 C 0 0 0 0 0 0 0.5020 8.0055 -3.1439 C 0 0 0 0 0 0 0.5629 8.4369 -1.8047 C 0 0 0 0 0 0 0.0001 7.6464 -0.7836 C 0 0 0 0 0 0 -6.6742 3.6398 -0.6560 Cl 0 0 0 0 0 0 5.5018 1.0582 -3.4109 H 0 0 0 0 0 0 5.1854 -0.0908 -4.7083 H 0 0 0 0 0 0 3.8408 0.7941 -3.9616 H 0 0 0 0 0 0 2.8983 -1.7837 -3.3936 H 0 0 0 0 0 0 4.3877 -2.2963 -4.2097 H 0 0 0 0 0 0 4.0860 -2.7831 -2.5439 H 0 0 0 0 0 0 1.8633 -1.6194 -0.7461 H 0 0 0 0 0 0 -0.4819 -0.7579 -0.7454 H 0 0 0 0 0 0 1.0166 3.2396 -1.4657 H 0 0 0 0 0 0 3.3396 2.3591 -1.4578 H 0 0 0 0 0 0 -0.6411 3.4558 -0.2089 H 0 0 0 0 0 0 -4.1795 2.2991 -0.7620 H 0 0 0 0 0 0 -5.6803 6.2770 -0.1799 H 0 0 0 0 0 0 -3.3559 7.1370 0.0694 H 0 0 0 0 0 0 -1.1560 5.0556 -2.6954 H 0 0 0 0 0 0 -0.1668 6.4508 -4.4882 H 0 0 0 0 0 0 0.9331 8.6125 -3.9275 H 0 0 0 0 0 0 1.0423 9.3738 -1.5598 H 0 0 0 0 0 0 0.0510 7.9776 0.2435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02662787 > 2.02865 > 8.14034e-05 > 1 > ZINC02662787-2533 $$$$ ZINC02662872 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.5469 5.4724 2.2358 C 0 0 0 0 0 0 3.6084 5.8776 0.7500 C 0 0 0 0 0 0 4.2406 7.2727 0.5925 C 0 0 0 0 0 0 4.2618 4.7943 -0.1579 C 0 0 1 0 0 0 4.2207 5.1685 -1.1825 H 0 0 0 0 0 0 5.7326 4.4470 0.1241 C 0 0 0 0 0 0 6.1008 3.4133 0.6834 O 0 0 0 0 0 0 6.5444 5.4180 -0.3072 O 0 0 0 0 0 0 7.9521 5.2946 -0.1163 C 0 0 0 0 0 0 8.6558 6.5878 -0.5410 C 0 0 0 0 0 0 9.8828 6.6330 -0.5250 O 0 0 0 0 0 0 7.8597 7.6058 -0.9165 N 0 0 0 0 0 0 8.1876 8.9201 -1.3498 C 0 0 0 0 0 0 7.1484 9.6809 -1.9287 C 0 0 0 0 0 0 7.3854 10.9962 -2.3729 C 0 0 0 0 0 0 8.6650 11.5659 -2.2361 C 0 0 0 0 0 0 9.7062 10.8210 -1.6522 C 0 0 0 0 0 0 9.4708 9.5050 -1.2082 C 0 0 0 0 0 0 11.2706 11.5256 -1.4762 Cl 0 0 0 0 0 0 3.4771 3.5689 -0.1348 N 0 0 0 0 0 0 2.4174 3.3143 -0.9031 C 0 0 0 0 0 0 1.9561 4.1314 -1.6977 O 0 0 0 0 0 0 1.8261 1.9722 -0.7440 C 0 0 0 0 0 0 0.7536 1.3933 -1.3654 C 0 0 0 0 0 0 0.6291 0.0812 -0.8281 C 0 0 0 0 0 0 1.6367 -0.0475 0.0851 C 0 0 0 0 0 0 2.3754 1.0948 0.1496 O 0 0 0 0 0 0 4.5423 5.3548 2.6653 H 0 0 0 0 0 0 3.0217 6.2248 2.8251 H 0 0 0 0 0 0 3.0140 4.5309 2.3723 H 0 0 0 0 0 0 2.5760 5.9846 0.4117 H 0 0 0 0 0 0 3.6490 8.0266 1.1133 H 0 0 0 0 0 0 5.2489 7.3141 1.0048 H 0 0 0 0 0 0 4.2883 7.5672 -0.4563 H 0 0 0 0 0 0 8.1874 5.1019 0.9323 H 0 0 0 0 0 0 8.3435 4.4630 -0.7048 H 0 0 0 0 0 0 6.8804 7.3626 -0.9166 H 0 0 0 0 0 0 6.1587 9.2621 -2.0434 H 0 0 0 0 0 0 6.5858 11.5694 -2.8192 H 0 0 0 0 0 0 8.8508 12.5748 -2.5752 H 0 0 0 0 0 0 10.2932 8.9715 -0.7571 H 0 0 0 0 0 0 3.8211 2.8195 0.4503 H 0 0 0 0 0 0 0.1399 1.8695 -2.1167 H 0 0 0 0 0 0 -0.1041 -0.6721 -1.0784 H 0 0 0 0 0 0 1.9560 -0.8433 0.7434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02662872 > 4_S_20_6_2_5 > -13.7703 > 5.1195e-05 > 1 > 4_S_20_6_2_5 > 4_S_20_6_2_5 > ZINC02662872-2534 $$$$ ZINC02662875 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.1329 1.3934 -1.2716 C 0 0 0 0 0 0 7.7103 2.2741 -0.0771 C 0 0 0 0 0 0 8.3363 3.6689 -0.2426 C 0 0 0 0 0 0 8.1745 1.6758 1.2674 C 0 0 0 0 0 0 6.3000 2.5261 -0.0819 O 0 0 0 0 0 0 5.3507 1.5658 0.0379 C 0 0 0 0 0 0 5.5524 0.3584 0.1727 O 0 0 0 0 0 0 3.9464 2.1615 -0.0031 C 0 0 0 0 0 0 2.6414 0.8953 0.0084 S 0 0 0 0 0 0 1.1513 1.9538 0.0124 C 0 0 0 0 0 0 1.1927 3.2571 0.0249 N 0 0 0 0 0 0 -0.0407 3.8661 0.0389 C 0 0 0 0 0 0 -1.2782 3.2745 0.0413 C 0 0 0 0 0 0 -2.3650 4.2167 0.0555 C 0 0 0 0 0 0 -1.9048 5.5094 0.0813 C 0 0 0 0 0 0 -0.1670 5.6011 0.0663 S 0 0 0 0 0 0 -3.7788 3.8417 0.0527 C 0 0 0 0 0 0 -4.3406 3.1498 -1.0410 C 0 0 0 0 0 0 -5.7090 2.8152 -1.0433 C 0 0 0 0 0 0 -6.5250 3.1791 0.0452 C 0 0 0 0 0 0 -5.9716 3.8784 1.1351 C 0 0 0 0 0 0 -4.6026 4.2111 1.1364 C 0 0 0 0 0 0 -1.2926 1.7804 0.0434 C 0 0 0 0 0 0 -2.3290 1.1107 0.0748 O 0 0 0 0 0 0 -0.0620 1.2041 0.0105 N 0 0 0 0 0 0 -0.0309 -0.1993 -0.0187 N 0 0 0 0 0 0 7.7794 1.8088 -2.2157 H 0 0 0 0 0 0 9.2183 1.3111 -1.3344 H 0 0 0 0 0 0 7.7432 0.3784 -1.1925 H 0 0 0 0 0 0 8.0476 4.3333 0.5728 H 0 0 0 0 0 0 9.4256 3.6187 -0.2549 H 0 0 0 0 0 0 8.0189 4.1388 -1.1742 H 0 0 0 0 0 0 7.7863 0.6696 1.4258 H 0 0 0 0 0 0 9.2617 1.6056 1.3115 H 0 0 0 0 0 0 7.8502 2.2898 2.1081 H 0 0 0 0 0 0 3.8442 2.7737 -0.8989 H 0 0 0 0 0 0 3.8181 2.8174 0.8576 H 0 0 0 0 0 0 -2.4912 6.4161 0.0963 H 0 0 0 0 0 0 -3.7179 2.8662 -1.8767 H 0 0 0 0 0 0 -6.1300 2.2763 -1.8794 H 0 0 0 0 0 0 -7.5739 2.9200 0.0445 H 0 0 0 0 0 0 -6.5959 4.1578 1.9711 H 0 0 0 0 0 0 -4.1809 4.7462 1.9747 H 0 0 0 0 0 0 0.3644 -0.5397 0.8549 H 0 0 0 0 0 0 -0.9995 -0.5183 -0.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02662875 > 9.17858 > 6.08593e-05 > 1 > ZINC02662875-2535 $$$$ ZINC02663138 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -10.5566 -6.6634 -1.9815 C 0 0 0 0 0 0 -10.9202 -7.6196 -1.0154 C 0 0 0 0 0 0 -10.2246 -7.6752 0.2058 C 0 0 0 0 0 0 -9.1734 -6.7736 0.4462 C 0 0 0 0 0 0 -8.7775 -5.7902 -0.5117 C 0 0 0 0 0 0 -9.5006 -5.7631 -1.7311 C 0 0 0 0 0 0 -7.6797 -5.0469 0.0623 C 0 0 0 0 0 0 -7.4437 -5.5751 1.3061 C 0 0 0 0 0 0 -8.3389 -6.6078 1.5328 N 0 0 0 0 0 0 -8.3645 -7.1544 2.3816 H 0 0 0 0 0 0 -7.0125 -3.9499 -0.6399 C 0 0 0 0 0 0 -7.2443 -3.4360 -1.8523 N 0 0 0 0 0 0 -6.3285 -2.4222 -2.0158 N 0 0 0 0 0 0 -5.6138 -2.4008 -0.8899 C 0 0 0 0 0 0 -5.9923 -3.3357 0.0155 O 0 0 0 0 0 0 -4.2804 -1.3463 -0.4460 S 0 0 0 0 0 0 -4.2416 -0.3250 -1.9592 C 0 0 0 0 0 0 -3.1736 0.7686 -1.9727 C 0 0 0 0 0 0 -3.1603 1.5668 -2.9056 O 0 0 0 0 0 0 -2.3133 0.7830 -0.9392 N 0 0 0 0 0 0 -1.2263 1.6553 -0.6594 C 0 0 0 0 0 0 -0.6504 2.5349 -1.6184 C 0 0 0 0 0 0 0.4396 3.3649 -1.2760 C 0 0 0 0 0 0 0.9457 3.2977 0.0321 C 0 0 0 0 0 0 0.3955 2.4368 0.9710 C 0 0 0 0 0 0 -0.6889 1.6030 0.6492 C 0 0 0 0 0 0 1.1032 2.5367 2.2945 C 0 0 0 0 0 0 2.0537 3.7450 2.1138 C 0 0 0 0 0 0 2.0917 4.0854 0.6043 C 0 0 0 0 0 0 -11.0896 -6.6182 -2.9215 H 0 0 0 0 0 0 -11.7308 -8.3075 -1.2127 H 0 0 0 0 0 0 -10.5004 -8.4071 0.9495 H 0 0 0 0 0 0 -9.2394 -5.0376 -2.4879 H 0 0 0 0 0 0 -6.7032 -5.2862 2.0396 H 0 0 0 0 0 0 -5.2149 0.1479 -2.0957 H 0 0 0 0 0 0 -4.0782 -0.9697 -2.8235 H 0 0 0 0 0 0 -2.5102 0.0823 -0.2398 H 0 0 0 0 0 0 -1.0232 2.5879 -2.6297 H 0 0 0 0 0 0 0.8722 4.0325 -2.0066 H 0 0 0 0 0 0 -1.0994 0.9414 1.3976 H 0 0 0 0 0 0 0.3988 2.6848 3.1137 H 0 0 0 0 0 0 1.6614 1.6173 2.4745 H 0 0 0 0 0 0 1.6254 4.5970 2.6433 H 0 0 0 0 0 0 3.0443 3.5737 2.5357 H 0 0 0 0 0 0 3.0226 3.7511 0.1451 H 0 0 0 0 0 0 1.9735 5.1534 0.4181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02663138 > 4.9422 > 0.000113844 > 1 > ZINC02663138-2536 $$$$ ZINC02663745 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.3148 7.4428 -4.3425 C 0 0 0 0 0 0 -2.1859 8.2142 -3.0397 C 0 0 0 0 0 0 -2.3288 9.6180 -3.0598 C 0 0 0 0 0 0 -2.2169 10.3632 -1.8722 C 0 0 0 0 0 0 -1.9559 9.7073 -0.6564 C 0 0 0 0 0 0 -1.8109 8.3078 -0.6269 C 0 0 0 0 0 0 -1.9348 7.5459 -1.8146 C 0 0 0 0 0 0 -1.7712 6.1324 -1.8439 N 0 0 0 0 0 0 -1.8965 5.2378 -0.8478 C 0 0 0 0 0 0 -2.2226 5.5166 0.3033 O 0 0 0 0 0 0 -1.6342 3.7802 -1.2229 C 0 0 0 0 0 0 -0.8594 3.0097 -0.1302 C 0 0 1 0 0 0 -1.1907 3.2928 0.8699 H 0 0 0 0 0 0 -1.0540 1.5021 -0.2385 C 0 0 0 0 0 0 -2.1657 0.9840 -0.2903 O 0 0 0 0 0 0 0.0803 0.8013 -0.2826 N 0 0 0 0 0 0 1.2822 1.4779 -0.2883 C 0 0 0 0 0 0 2.3847 0.8088 -0.3424 N 0 0 0 0 0 0 3.5639 1.5527 -0.3447 C 0 0 0 0 0 0 4.2747 1.7283 -1.5502 C 0 0 0 0 0 0 5.4697 2.4726 -1.5683 C 0 0 0 0 0 0 5.9703 3.0414 -0.3823 C 0 0 0 0 0 0 5.2820 2.8349 0.8417 C 0 0 0 0 0 0 4.0820 2.0984 0.8517 C 0 0 0 0 0 0 5.7589 3.3484 2.0265 O 0 0 0 0 0 0 7.1208 3.7586 1.9825 C 0 0 0 0 0 0 7.3658 4.5875 0.7120 C 0 0 0 0 0 0 7.1308 3.7792 -0.4357 O 0 0 0 0 0 0 0.9229 3.2564 -0.2335 S 0 0 0 0 0 0 -3.1004 6.6906 -4.2652 H 0 0 0 0 0 0 -2.5704 8.1035 -5.1714 H 0 0 0 0 0 0 -1.3749 6.9482 -4.5884 H 0 0 0 0 0 0 -2.5263 10.1345 -3.9880 H 0 0 0 0 0 0 -2.3281 11.4378 -1.8938 H 0 0 0 0 0 0 -1.8632 10.2760 0.2573 H 0 0 0 0 0 0 -1.5959 7.8402 0.3222 H 0 0 0 0 0 0 -1.5833 5.7485 -2.7545 H 0 0 0 0 0 0 -1.1061 3.7136 -2.1743 H 0 0 0 0 0 0 -2.6132 3.3254 -1.3820 H 0 0 0 0 0 0 0.0554 -0.2037 -0.3361 H 0 0 0 0 0 0 3.9026 1.2965 -2.4679 H 0 0 0 0 0 0 6.0035 2.6144 -2.4959 H 0 0 0 0 0 0 3.5636 1.9508 1.7875 H 0 0 0 0 0 0 7.7725 2.8840 2.0071 H 0 0 0 0 0 0 7.3400 4.3506 2.8712 H 0 0 0 0 0 0 8.3942 4.9478 0.6854 H 0 0 0 0 0 0 6.7152 5.4629 0.6885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02663745 > 12_S_29_14_11_13 > -16.7723 > 7.51007e-05 > 1 > 12_S_29_14_11_13 > 12_S_29_14_11_13 > ZINC02663745-2537 $$$$ ZINC02664260 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.7834 6.3847 2.1078 C 0 0 0 0 0 0 6.6749 5.8163 1.4581 C 0 0 0 0 0 0 5.5577 6.6123 1.1475 C 0 0 0 0 0 0 5.5216 7.9876 1.4923 C 0 0 0 0 0 0 6.6594 8.5579 2.1267 C 0 0 0 0 0 0 7.7748 7.7515 2.4370 C 0 0 0 0 0 0 6.7177 10.0336 2.4902 C 0 0 0 0 0 0 5.7331 10.8889 1.6879 C 0 0 0 0 0 0 4.3342 10.2720 1.7392 C 0 0 0 0 0 0 4.3012 8.8546 1.1216 C 0 0 2 0 0 0 2.9739 8.1611 1.4439 C 0 0 0 0 0 0 2.5278 7.9814 2.5782 O 0 0 0 0 0 0 2.3761 7.8354 0.2966 N 0 0 0 0 0 0 3.0485 8.3173 -0.7550 C 0 0 0 0 0 0 2.7061 8.2463 -1.9317 O 0 0 0 0 0 0 4.1508 8.9278 -0.3183 N 0 0 0 0 0 0 1.0567 7.2092 0.2071 C 0 0 0 0 0 0 1.1825 5.6870 0.0922 C 0 0 0 0 0 0 2.2910 5.1569 0.0322 O 0 0 0 0 0 0 0.0267 5.0076 0.0742 N 0 0 0 0 0 0 -0.1829 3.6003 -0.0068 C 0 0 0 0 0 0 0.7923 2.6805 -0.4577 C 0 0 0 0 0 0 0.4635 1.3161 -0.5063 C 0 0 0 0 0 0 -0.8215 0.9180 -0.1092 C 0 0 0 0 0 0 -1.7608 1.7843 0.3087 N 0 0 0 0 0 0 -1.4490 3.0920 0.3579 C 0 0 0 0 0 0 -2.6804 4.1836 0.8886 Cl 0 0 0 0 0 0 8.6415 5.7741 2.3484 H 0 0 0 0 0 0 6.6786 4.7681 1.1960 H 0 0 0 0 0 0 4.7248 6.1440 0.6415 H 0 0 0 0 0 0 8.6353 8.1813 2.9293 H 0 0 0 0 0 0 6.5036 10.1239 3.5561 H 0 0 0 0 0 0 7.7320 10.4076 2.3438 H 0 0 0 0 0 0 5.7182 11.9066 2.0789 H 0 0 0 0 0 0 6.0644 10.9569 0.6510 H 0 0 0 0 0 0 3.6076 10.9249 1.2534 H 0 0 0 0 0 0 4.0303 10.2186 2.7869 H 0 0 0 0 0 0 4.8482 9.3182 -0.9291 H 0 0 0 0 0 0 0.5124 7.5879 -0.6596 H 0 0 0 0 0 0 0.4563 7.4554 1.0845 H 0 0 0 0 0 0 -0.8107 5.5557 0.2112 H 0 0 0 0 0 0 1.7754 2.9852 -0.7806 H 0 0 0 0 0 0 1.1854 0.5872 -0.8442 H 0 0 0 0 0 0 -1.1056 -0.1238 -0.1351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC02664260 > 10_R_16_11_4_9 > -67.2919 > 9.4348e-05 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC02664260-2538 $$$$ ZINC02664438 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5690 4.5687 1.1243 C 0 0 0 0 0 0 -1.2075 3.9063 1.0633 C 0 0 0 0 0 0 -0.7676 3.0747 2.1137 C 0 0 0 0 0 0 0.4996 2.4630 2.0488 C 0 0 0 0 0 0 1.3419 2.6804 0.9382 C 0 0 0 0 0 0 0.8929 3.5073 -0.1160 C 0 0 0 0 0 0 -0.3735 4.1197 -0.0528 C 0 0 0 0 0 0 -0.7905 4.9126 -1.0690 F 0 0 0 0 0 0 2.5433 2.0711 0.9022 N 0 0 0 0 0 0 3.8127 2.4364 0.4890 C 0 0 0 0 0 0 4.9308 1.7293 0.6599 N 0 0 0 0 0 0 5.8833 2.5450 0.0793 C 0 0 0 0 0 0 7.2744 2.4039 -0.0875 C 0 0 0 0 0 0 8.0057 3.4268 -0.7279 C 0 0 0 0 0 0 7.3719 4.5950 -1.2130 C 0 0 0 0 0 0 5.9770 4.7512 -1.0551 C 0 0 0 0 0 0 5.2661 3.7234 -0.4114 C 0 0 0 0 0 0 3.9150 3.6459 -0.1377 O 0 0 0 0 0 0 9.7766 3.2292 -0.8855 S 0 0 0 0 0 0 10.0701 1.8360 -1.2463 O 0 0 0 0 0 0 10.3460 4.3650 -1.6242 O 0 0 0 0 0 0 10.3204 3.3815 0.7391 N 0 0 0 0 0 0 10.0209 4.3148 1.6597 C 0 0 0 0 0 0 9.6372 5.6243 1.2990 C 0 0 0 0 0 0 9.3242 6.5759 2.2885 C 0 0 0 0 0 0 9.3958 6.2337 3.6609 C 0 0 0 0 0 0 9.7905 4.9289 4.0136 C 0 0 0 0 0 0 10.1044 3.9767 3.0254 C 0 0 0 0 0 0 9.1063 7.0978 4.6933 O 0 0 0 0 0 0 8.7091 8.4218 4.3675 C 0 0 0 0 0 0 -2.4617 5.6526 1.0720 H 0 0 0 0 0 0 -3.1810 4.2466 0.2814 H 0 0 0 0 0 0 -3.0969 4.3212 2.0453 H 0 0 0 0 0 0 -1.3978 2.9016 2.9736 H 0 0 0 0 0 0 0.8186 1.8317 2.8657 H 0 0 0 0 0 0 1.5080 3.6788 -0.9862 H 0 0 0 0 0 0 2.5907 1.2272 1.4514 H 0 0 0 0 0 0 7.7850 1.5213 0.2658 H 0 0 0 0 0 0 7.9665 5.3566 -1.7013 H 0 0 0 0 0 0 5.4616 5.6296 -1.4143 H 0 0 0 0 0 0 10.7386 2.5321 1.0780 H 0 0 0 0 0 0 9.5870 5.9210 0.2621 H 0 0 0 0 0 0 9.0355 7.5640 1.9659 H 0 0 0 0 0 0 9.8524 4.6577 5.0573 H 0 0 0 0 0 0 10.4017 2.9848 3.3325 H 0 0 0 0 0 0 9.4925 8.9503 3.8224 H 0 0 0 0 0 0 7.7904 8.4292 3.7794 H 0 0 0 0 0 0 8.5164 8.9758 5.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02664438 > -38.0302 > 0.000151358 > 1 > ZINC02664438-2539 $$$$ ZINC02664530 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.9422 5.9098 -2.0719 C 0 0 0 0 0 0 7.7413 6.7145 -1.6203 C 0 0 0 0 0 0 7.4775 6.8844 -0.2476 C 0 0 0 0 0 0 6.3570 7.6261 0.1735 C 0 0 0 0 0 0 5.4778 8.2085 -0.7729 C 0 0 0 0 0 0 5.7546 8.0291 -2.1487 C 0 0 0 0 0 0 6.8745 7.2878 -2.5703 C 0 0 0 0 0 0 4.2526 9.0315 -0.3400 C 0 0 1 0 0 0 2.9569 8.3042 -0.7066 C 0 0 0 0 0 0 2.5265 8.1720 -1.8540 O 0 0 0 0 0 0 2.3561 7.9036 0.4145 N 0 0 0 0 0 0 2.9862 8.3781 1.4943 C 0 0 0 0 0 0 2.6261 8.2585 2.6616 O 0 0 0 0 0 0 4.0568 9.0685 1.0982 N 0 0 0 0 0 0 1.0525 7.2394 0.4530 C 0 0 0 0 0 0 1.2155 5.7173 0.4777 C 0 0 0 0 0 0 2.3171 5.2143 0.6898 O 0 0 0 0 0 0 0.0997 5.0083 0.2527 N 0 0 0 0 0 0 -0.0671 3.5941 0.1930 C 0 0 0 0 0 0 0.8632 2.6644 0.7137 C 0 0 0 0 0 0 0.5809 1.2930 0.6058 C 0 0 0 0 0 0 -0.6148 0.8974 -0.0115 C 0 0 0 0 0 0 -1.5121 1.7718 -0.4989 N 0 0 0 0 0 0 -1.2445 3.0863 -0.3987 C 0 0 0 0 0 0 -2.4220 4.1869 -1.0248 Cl 0 0 0 0 0 0 4.2853 10.4657 -0.9048 C 0 0 0 0 0 0 8.6710 4.8593 -2.1784 H 0 0 0 0 0 0 9.3129 6.2686 -3.0325 H 0 0 0 0 0 0 9.7551 5.9839 -1.3490 H 0 0 0 0 0 0 8.1313 6.4424 0.4905 H 0 0 0 0 0 0 6.1874 7.7285 1.2346 H 0 0 0 0 0 0 5.0974 8.4510 -2.8959 H 0 0 0 0 0 0 7.0602 7.1577 -3.6269 H 0 0 0 0 0 0 4.6938 9.5130 1.7374 H 0 0 0 0 0 0 0.4529 7.5281 -0.4120 H 0 0 0 0 0 0 0.4908 7.5467 1.3366 H 0 0 0 0 0 0 -0.7235 5.5440 0.0171 H 0 0 0 0 0 0 1.7759 2.9645 1.2040 H 0 0 0 0 0 0 1.2709 0.5570 0.9915 H 0 0 0 0 0 0 -0.8610 -0.1496 -0.1099 H 0 0 0 0 0 0 3.4102 11.0395 -0.5971 H 0 0 0 0 0 0 5.1719 11.0011 -0.5650 H 0 0 0 0 0 0 4.2997 10.4666 -1.9951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02664530 > 8_S_14_9_5_26 > -76.5556 > 0.000142595 > 1 > 8_S_14_9_5_26 > 8_S_14_9_5_26 > ZINC02664530-2540 $$$$ ZINC02664753 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.2605 3.0504 -0.5653 C 0 0 0 0 0 0 -9.2812 1.5811 -0.1003 C 0 0 1 0 0 0 -8.0305 0.8270 -0.5609 C 0 0 0 0 0 0 -7.7319 0.6143 -1.7373 O 0 0 0 0 0 0 -7.3414 0.4404 0.5130 N 0 0 0 0 0 0 -7.9690 0.7833 1.6421 C 0 0 0 0 0 0 -7.6299 0.4895 2.7844 O 0 0 0 0 0 0 -9.0452 1.5071 1.3307 N 0 0 0 0 0 0 -6.1406 -0.3941 0.4608 C 0 0 0 0 0 0 -4.8749 0.4689 0.4393 C 0 0 0 0 0 0 -4.9610 1.6930 0.5353 O 0 0 0 0 0 0 -3.7201 -0.2023 0.2941 N 0 0 0 0 0 0 -2.3912 0.3023 0.2473 C 0 0 0 0 0 0 -1.4084 -0.5190 -0.3451 C 0 0 0 0 0 0 -0.0684 -0.0933 -0.4149 C 0 0 0 0 0 0 0.3090 1.1543 0.1134 C 0 0 0 0 0 0 -0.6632 1.9724 0.7446 C 0 0 0 0 0 0 -2.0050 1.5481 0.8002 C 0 0 0 0 0 0 -0.3227 3.1834 1.3041 O 0 0 0 0 0 0 1.0731 3.3654 1.5124 C 0 0 0 0 0 0 1.8396 2.9351 0.2522 C 0 0 0 0 0 0 1.6239 1.5482 0.0160 O 0 0 0 0 0 0 -10.5597 0.8471 -0.5459 C 0 0 0 0 0 0 -10.8908 0.7791 -1.9207 C 0 0 0 0 0 0 -12.0592 0.1213 -2.3515 C 0 0 0 0 0 0 -12.9181 -0.4761 -1.4123 C 0 0 0 0 0 0 -12.6060 -0.4146 -0.0424 C 0 0 0 0 0 0 -11.4371 0.2425 0.3897 C 0 0 0 0 0 0 -14.3492 -1.2821 -1.9377 Cl 0 0 0 0 0 0 -9.3060 3.1286 -1.6519 H 0 0 0 0 0 0 -10.1063 3.6050 -0.1591 H 0 0 0 0 0 0 -8.3471 3.5570 -0.2489 H 0 0 0 0 0 0 -9.6685 1.8901 2.0213 H 0 0 0 0 0 0 -6.1595 -1.0307 -0.4254 H 0 0 0 0 0 0 -6.1021 -1.0605 1.3241 H 0 0 0 0 0 0 -3.8139 -1.1937 0.1459 H 0 0 0 0 0 0 -1.6723 -1.4788 -0.7641 H 0 0 0 0 0 0 0.6753 -0.7210 -0.8830 H 0 0 0 0 0 0 -2.7197 2.1927 1.2891 H 0 0 0 0 0 0 1.2628 4.4159 1.7331 H 0 0 0 0 0 0 1.3968 2.7885 2.3799 H 0 0 0 0 0 0 1.5170 3.5138 -0.6146 H 0 0 0 0 0 0 2.9081 3.1100 0.3786 H 0 0 0 0 0 0 -10.2403 1.2242 -2.6606 H 0 0 0 0 0 0 -12.2964 0.0727 -3.4042 H 0 0 0 0 0 0 -13.2673 -0.8738 0.6778 H 0 0 0 0 0 0 -11.2336 0.2676 1.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02664753 > 2_R_8_3_23_1 > -23.7655 > 4.6307e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC02664753-2541 $$$$ ZINC02667855 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.6639 2.3033 -3.9067 C 0 0 0 0 0 0 -8.9215 2.3986 -2.7003 O 0 0 0 0 0 0 -7.6641 2.9591 -2.7545 C 0 0 0 0 0 0 -7.0430 3.4130 -3.9447 C 0 0 0 0 0 0 -5.7524 3.9750 -3.9040 C 0 0 0 0 0 0 -5.0678 4.0875 -2.6802 C 0 0 0 0 0 0 -5.6724 3.6366 -1.4877 C 0 0 0 0 0 0 -6.9673 3.0780 -1.5356 C 0 0 0 0 0 0 -4.9378 3.7551 -0.1579 C 0 0 1 0 0 0 -5.5012 3.2202 0.6070 H 0 0 0 0 0 0 -3.5453 3.1277 -0.2004 C 0 0 0 0 0 0 -2.4218 3.8041 0.1321 C 0 0 0 0 0 0 -2.5203 5.1224 0.5659 N 0 0 0 0 0 0 -3.7327 5.7940 0.6303 C 0 0 0 0 0 0 -4.8390 5.1414 0.2775 N 0 0 0 0 0 0 -5.8962 5.9674 0.4566 N 0 0 0 0 0 0 -5.3041 7.0828 0.8875 C 0 0 0 0 0 0 -3.9415 7.0394 1.0207 N 0 0 0 0 0 0 -6.0951 8.3190 1.1427 C 0 0 0 0 0 0 -6.2018 9.1951 -0.1125 C 0 0 0 0 0 0 -7.0196 10.4682 0.1279 C 0 0 0 0 0 0 -7.0587 11.2236 -1.0635 O 0 0 0 0 0 0 -1.0887 3.1762 0.1468 C 0 0 0 0 0 0 -0.9319 1.8247 0.5267 C 0 0 0 0 0 0 0.3469 1.2331 0.5241 C 0 0 0 0 0 0 1.4718 1.9854 0.1368 C 0 0 0 0 0 0 1.3194 3.3302 -0.2498 C 0 0 0 0 0 0 0.0423 3.9252 -0.2469 C 0 0 0 0 0 0 3.1966 1.1841 0.1331 Br 0 0 0 0 0 0 -9.8389 3.2864 -4.3458 H 0 0 0 0 0 0 -9.1609 1.6654 -4.6346 H 0 0 0 0 0 0 -10.6366 1.8589 -3.6961 H 0 0 0 0 0 0 -7.5362 3.3445 -4.9017 H 0 0 0 0 0 0 -5.2877 4.3238 -4.8146 H 0 0 0 0 0 0 -4.0801 4.5260 -2.6567 H 0 0 0 0 0 0 -7.4438 2.7398 -0.6273 H 0 0 0 0 0 0 -3.4998 2.0962 -0.5186 H 0 0 0 0 0 0 -1.7034 5.6267 0.8738 H 0 0 0 0 0 0 -7.0893 8.0374 1.4915 H 0 0 0 0 0 0 -5.6243 8.8763 1.9529 H 0 0 0 0 0 0 -5.1992 9.4606 -0.4511 H 0 0 0 0 0 0 -6.6546 8.6152 -0.9184 H 0 0 0 0 0 0 -8.0374 10.2201 0.4332 H 0 0 0 0 0 0 -6.5738 11.0690 0.9221 H 0 0 0 0 0 0 -7.5747 12.0039 -0.9217 H 0 0 0 0 0 0 -1.7840 1.2368 0.8344 H 0 0 0 0 0 0 0.4684 0.2015 0.8200 H 0 0 0 0 0 0 2.1842 3.9019 -0.5528 H 0 0 0 0 0 0 -0.0635 4.9529 -0.5620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02667855 > 9_R_15_7_11_10 > -6.45477 > 4.87411e-05 > 1 > 9_R_15_7_11_10 > 9_R_15_7_11_10 > ZINC02667855-2542 $$$$ ZINC02667856 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.7609 3.1928 0.6112 C 0 0 0 0 0 0 -2.5055 3.8382 0.4596 O 0 0 0 0 0 0 -1.3881 3.0515 0.2849 C 0 0 0 0 0 0 -1.4120 1.6367 0.2066 C 0 0 0 0 0 0 -0.2170 0.9136 0.0279 C 0 0 0 0 0 0 1.0113 1.5915 -0.0774 C 0 0 0 0 0 0 1.0501 3.0001 -0.0046 C 0 0 0 0 0 0 -0.1511 3.7177 0.1783 C 0 0 0 0 0 0 2.3762 3.7420 -0.1175 C 0 0 2 0 0 0 2.1787 4.8117 -0.1896 H 0 0 0 0 0 0 3.1605 3.3522 -1.3695 C 0 0 0 0 0 0 4.4341 2.8979 -1.3297 C 0 0 0 0 0 0 5.0888 2.8042 -0.1056 N 0 0 0 0 0 0 4.4677 3.1193 1.0945 C 0 0 0 0 0 0 3.2044 3.5407 1.0636 N 0 0 0 0 0 0 2.8198 3.8269 2.3292 N 0 0 0 0 0 0 3.9136 3.5146 3.0266 C 0 0 0 0 0 0 4.9889 3.0638 2.3078 N 0 0 0 0 0 0 3.9220 3.5974 4.5139 C 0 0 0 0 0 0 3.4749 2.2790 5.1595 C 0 0 0 0 0 0 3.4688 2.3472 6.6900 C 0 0 0 0 0 0 3.0628 1.0981 7.2061 O 0 0 0 0 0 0 5.2053 2.5807 -2.5446 C 0 0 0 0 0 0 5.0306 3.3334 -3.7272 C 0 0 0 0 0 0 5.7652 3.0113 -4.8856 C 0 0 0 0 0 0 6.6710 1.9341 -4.8701 C 0 0 0 0 0 0 6.8428 1.1764 -3.6964 C 0 0 0 0 0 0 6.1110 1.4968 -2.5359 C 0 0 0 0 0 0 7.6605 1.5007 -6.4355 Br 0 0 0 0 0 0 -4.0232 2.6179 -0.2779 H 0 0 0 0 0 0 -3.7691 2.5366 1.4826 H 0 0 0 0 0 0 -4.5363 3.9445 0.7578 H 0 0 0 0 0 0 -2.3338 1.0815 0.2839 H 0 0 0 0 0 0 -0.2425 -0.1649 -0.0253 H 0 0 0 0 0 0 1.9249 1.0287 -0.2079 H 0 0 0 0 0 0 -0.1316 4.7955 0.2463 H 0 0 0 0 0 0 2.6363 3.4564 -2.3085 H 0 0 0 0 0 0 6.0560 2.5238 -0.0578 H 0 0 0 0 0 0 4.9273 3.8580 4.8456 H 0 0 0 0 0 0 3.2670 4.4114 4.8268 H 0 0 0 0 0 0 2.4770 2.0228 4.7999 H 0 0 0 0 0 0 4.1358 1.4759 4.8298 H 0 0 0 0 0 0 4.4628 2.5890 7.0695 H 0 0 0 0 0 0 2.7847 3.1228 7.0381 H 0 0 0 0 0 0 3.0449 1.1416 8.1511 H 0 0 0 0 0 0 4.3457 4.1680 -3.7524 H 0 0 0 0 0 0 5.6364 3.5900 -5.7884 H 0 0 0 0 0 0 7.5339 0.3464 -3.6908 H 0 0 0 0 0 0 6.2394 0.8971 -1.6467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02667856 > 9_S_15_7_11_10 > -6.45477 > 5.03298e-05 > 1 > 9_S_15_7_11_10 > 9_S_15_7_11_10 > ZINC02667856-2543 $$$$ ZINC02669031 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.4472 -7.0171 -5.5116 C 0 0 0 0 0 0 6.3081 -6.1927 -6.2832 O 0 0 0 0 0 0 6.7317 -5.0023 -5.7346 C 0 0 0 0 0 0 7.5875 -4.2065 -6.5201 C 0 0 0 0 0 0 8.0704 -2.9739 -6.0400 C 0 0 0 0 0 0 7.6999 -2.5055 -4.7613 C 0 0 0 0 0 0 6.8478 -3.3060 -3.9686 C 0 0 0 0 0 0 6.3654 -4.5404 -4.4468 C 0 0 0 0 0 0 8.2100 -1.2180 -4.2527 C 0 0 0 0 0 0 9.4769 -0.8153 -4.4658 C 0 0 0 0 0 0 7.2625 -0.4369 -3.5868 N 0 0 0 0 0 0 7.5598 0.7808 -3.0700 N 0 0 0 0 0 0 6.5218 1.3186 -2.5278 C 0 0 0 0 0 0 6.6323 2.5622 -1.9497 N 0 0 0 0 0 0 5.5545 3.1056 -1.3826 C 0 0 0 0 0 0 5.5668 4.1949 -0.8163 O 0 0 0 0 0 0 4.2872 2.2622 -1.4913 C 0 0 1 0 0 0 3.5858 2.7975 -2.1316 H 0 0 0 0 0 0 4.8072 0.7535 -2.3302 S 0 0 0 0 0 0 3.6544 1.9940 -0.1113 C 0 0 0 0 0 0 2.3279 1.2584 -0.1999 C 0 0 0 0 0 0 1.1514 1.9623 -0.5345 C 0 0 0 0 0 0 -0.0789 1.2817 -0.6216 C 0 0 0 0 0 0 -0.1383 -0.1027 -0.3738 C 0 0 0 0 0 0 1.0327 -0.8075 -0.0371 C 0 0 0 0 0 0 2.2641 -0.1291 0.0512 C 0 0 0 0 0 0 -1.7997 -1.0209 -0.4942 Br 0 0 0 0 0 0 5.9254 -7.3348 -4.5841 H 0 0 0 0 0 0 4.5100 -6.5089 -5.2807 H 0 0 0 0 0 0 5.2036 -7.9143 -6.0805 H 0 0 0 0 0 0 7.8756 -4.5475 -7.5036 H 0 0 0 0 0 0 8.7197 -2.3807 -6.6669 H 0 0 0 0 0 0 6.5711 -2.9810 -2.9766 H 0 0 0 0 0 0 5.7193 -5.1164 -3.8028 H 0 0 0 0 0 0 10.1812 -1.4374 -4.9972 H 0 0 0 0 0 0 9.8362 0.1392 -4.1115 H 0 0 0 0 0 0 6.2951 -0.7444 -3.5241 H 0 0 0 0 0 0 7.5166 3.0432 -1.9406 H 0 0 0 0 0 0 3.4840 2.9387 0.4084 H 0 0 0 0 0 0 4.3460 1.4306 0.5168 H 0 0 0 0 0 0 1.1853 3.0256 -0.7249 H 0 0 0 0 0 0 -0.9802 1.8189 -0.8779 H 0 0 0 0 0 0 0.9824 -1.8695 0.1529 H 0 0 0 0 0 0 3.1570 -0.6808 0.3080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02669031 > 17_S_19_15_20_18 > -18.8495 > 0.000107415 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC02669031-2544 $$$$ ZINC02685277 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.2400 4.2702 0.2376 C 0 0 0 0 0 0 3.1169 3.8035 -0.6784 C 0 0 0 0 0 0 3.1581 4.0956 -1.8700 O 0 0 0 0 0 0 2.1398 3.0953 -0.0861 N 0 0 0 0 0 0 0.9612 2.5197 -0.6400 C 0 0 0 0 0 0 0.6998 2.4223 -2.0277 C 0 0 0 0 0 0 -0.4894 1.8243 -2.4835 C 0 0 0 0 0 0 -1.4265 1.3178 -1.5649 C 0 0 0 0 0 0 -1.1855 1.4039 -0.1785 C 0 0 0 0 0 0 0.0175 2.0006 0.2732 C 0 0 0 0 0 0 -2.1793 0.8574 0.6798 N 0 0 0 0 0 0 -2.3055 0.9211 2.0173 C 0 0 0 0 0 0 -1.5449 1.5250 2.7704 O 0 0 0 0 0 0 -3.5222 0.2076 2.6055 C 0 0 0 0 0 0 -3.7372 -1.4915 1.9902 S 0 0 0 0 0 0 -5.4824 -1.6762 1.7820 C 0 0 0 0 0 0 -6.2406 -2.0338 2.9148 C 0 0 0 0 0 0 -7.6296 -2.2334 2.8115 C 0 0 0 0 0 0 -8.2678 -2.0813 1.5646 C 0 0 0 0 0 0 -7.5140 -1.7229 0.4326 C 0 0 0 0 0 0 -6.1212 -1.5077 0.5232 C 0 0 0 0 0 0 -5.3920 -1.1152 -0.6954 N 0 3 0 0 0 0 -5.6743 -1.6978 -1.7362 O 0 0 0 0 0 0 -4.5810 -0.1949 -0.6260 O 0 5 0 0 0 0 -10.0083 -2.3228 1.3802 S 0 0 0 0 0 0 -10.6743 -2.9595 2.9432 C 0 0 0 0 0 0 4.7321 3.4180 0.7061 H 0 0 0 0 0 0 4.9881 4.8231 -0.3314 H 0 0 0 0 0 0 3.8518 4.9275 1.0155 H 0 0 0 0 0 0 2.2420 2.9793 0.9093 H 0 0 0 0 0 0 1.3956 2.7909 -2.7659 H 0 0 0 0 0 0 -0.6807 1.7537 -3.5442 H 0 0 0 0 0 0 -2.3333 0.8626 -1.9377 H 0 0 0 0 0 0 0.2363 2.0675 1.3269 H 0 0 0 0 0 0 -2.9233 0.3516 0.2134 H 0 0 0 0 0 0 -3.4449 0.1845 3.6930 H 0 0 0 0 0 0 -4.4075 0.7961 2.3637 H 0 0 0 0 0 0 -5.7519 -2.1661 3.8695 H 0 0 0 0 0 0 -8.1851 -2.5066 3.6950 H 0 0 0 0 0 0 -8.0093 -1.6046 -0.5206 H 0 0 0 0 0 0 -11.7407 -3.1596 2.8377 H 0 0 0 0 0 0 -10.1791 -3.8898 3.2223 H 0 0 0 0 0 0 -10.5434 -2.2319 3.7443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02685277 > 4.50031 > 0.000107025 > 1 > ZINC02685277-2545 $$$$ ZINC02686601 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.5577 4.0914 -0.3896 C 0 0 0 0 0 0 2.2490 4.3558 0.0946 O 0 0 0 0 0 0 1.3091 3.3518 0.0101 C 0 0 0 0 0 0 1.5606 2.0693 -0.5315 C 0 0 0 0 0 0 0.5391 1.1034 -0.5778 C 0 0 0 0 0 0 -0.7516 1.4035 -0.0832 C 0 0 0 0 0 0 -1.0167 2.6794 0.4602 C 0 0 0 0 0 0 0.0215 3.6427 0.5004 C 0 0 0 0 0 0 -2.2974 2.9073 0.9254 O 0 0 0 0 0 0 -2.5933 4.1782 1.4858 C 0 0 0 0 0 0 -1.8407 0.4936 -0.0886 N 0 0 0 0 0 0 -1.9359 -0.7732 -0.5197 C 0 0 0 0 0 0 -1.0162 -1.4179 -1.0265 O 0 0 0 0 0 0 -3.3074 -1.3411 -0.3153 C 0 0 0 0 0 0 -3.7655 -2.6040 -0.6088 C 0 0 0 0 0 0 -5.0917 -2.5745 -0.2116 N 0 0 0 0 0 0 -5.4259 -1.3635 0.2936 N 0 0 0 0 0 0 -4.3710 -0.6145 0.2349 N 0 0 0 0 0 0 -6.1010 -3.6187 -0.2629 C 0 0 0 0 0 0 -6.2952 -4.2783 1.0938 C 0 0 0 0 0 0 -5.2396 -5.0051 1.6861 C 0 0 0 0 0 0 -5.4171 -5.6153 2.9432 C 0 0 0 0 0 0 -6.6500 -5.5033 3.6135 C 0 0 0 0 0 0 -7.7053 -4.7795 3.0265 C 0 0 0 0 0 0 -7.5296 -4.1676 1.7696 C 0 0 0 0 0 0 -6.8675 -6.2511 5.1521 Cl 0 0 0 0 0 0 -3.1766 -3.7414 -1.1645 N 0 0 0 0 0 0 4.0272 3.2723 0.1569 H 0 0 0 0 0 0 3.5492 3.8579 -1.4551 H 0 0 0 0 0 0 4.1780 4.9770 -0.2518 H 0 0 0 0 0 0 2.5299 1.7973 -0.9198 H 0 0 0 0 0 0 0.7764 0.1392 -0.9993 H 0 0 0 0 0 0 -0.1421 4.6279 0.9075 H 0 0 0 0 0 0 -1.9757 4.3816 2.3618 H 0 0 0 0 0 0 -2.4604 4.9772 0.7551 H 0 0 0 0 0 0 -3.6348 4.1959 1.8066 H 0 0 0 0 0 0 -2.7039 0.8534 0.2996 H 0 0 0 0 0 0 -7.0357 -3.1845 -0.6198 H 0 0 0 0 0 0 -5.8057 -4.3692 -0.9957 H 0 0 0 0 0 0 -4.2865 -5.0890 1.1826 H 0 0 0 0 0 0 -4.6071 -6.1675 3.3966 H 0 0 0 0 0 0 -8.6494 -4.6936 3.5443 H 0 0 0 0 0 0 -8.3465 -3.6119 1.3321 H 0 0 0 0 0 0 -2.2013 -3.7069 -1.4431 H 0 0 0 0 0 0 -3.6227 -4.6283 -1.3445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02686601 > 42.3032 > 5.94775e-05 > 1 > ZINC02686601-2546 $$$$ ZINC02687903 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.5602 8.4012 0.6529 C 0 0 0 0 0 0 2.0636 7.0749 0.7218 O 0 0 0 0 0 0 1.2083 6.0370 0.4296 C 0 0 0 0 0 0 -0.1540 6.2026 0.0719 C 0 0 0 0 0 0 -0.9587 5.0823 -0.2110 C 0 0 0 0 0 0 -0.4025 3.7956 -0.1370 C 0 0 0 0 0 0 0.9720 3.5950 0.2214 C 0 0 0 0 0 0 1.7520 4.7382 0.4995 C 0 0 0 0 0 0 1.1757 2.1814 0.1925 C 0 0 0 0 0 0 0.0327 1.5738 -0.1514 C 0 0 0 0 0 0 -0.9411 2.5313 -0.3555 N 0 0 0 0 0 0 -1.8825 2.2858 -0.6287 H 0 0 0 0 0 0 -0.0965 0.1256 -0.2693 C 0 0 0 0 0 0 -1.1933 -0.3592 -0.5600 O 0 0 0 0 0 0 1.0578 -0.5748 -0.0115 N 0 0 0 0 0 0 2.2750 0.0125 0.3525 C 0 0 0 0 0 0 3.7165 -0.7547 0.6952 S 0 0 0 0 0 0 2.2970 1.3770 0.4477 N 0 0 0 0 0 0 3.1704 1.8147 0.7061 H 0 0 0 0 0 0 0.9694 -2.0382 -0.2547 C 0 0 0 0 0 0 0.9365 -2.4054 -1.7344 C 0 0 0 0 0 0 -0.2567 -2.8685 -2.3264 C 0 0 0 0 0 0 -0.2926 -3.1898 -3.6973 C 0 0 0 0 0 0 0.8705 -3.0620 -4.4922 C 0 0 0 0 0 0 2.0582 -2.5842 -3.8983 C 0 0 0 0 0 0 2.0936 -2.2633 -2.5277 C 0 0 0 0 0 0 0.8486 -3.3854 -5.9582 C 0 0 0 0 0 0 1.5445 -2.7631 -6.7584 O 0 0 0 0 0 0 0.0767 -4.4249 -6.2996 N 0 0 0 0 0 0 -0.0813 -4.9399 -7.6205 C 0 0 0 0 0 0 -1.4367 -5.4942 -8.0060 C 0 0 0 0 0 0 -0.2830 -6.4323 -7.7785 C 0 0 0 0 0 0 1.2143 8.6446 -0.3526 H 0 0 0 0 0 0 0.7475 8.5565 1.3636 H 0 0 0 0 0 0 2.3564 9.1015 0.9054 H 0 0 0 0 0 0 -0.6048 7.1817 0.0078 H 0 0 0 0 0 0 -1.9946 5.2168 -0.4829 H 0 0 0 0 0 0 2.7891 4.6206 0.7713 H 0 0 0 0 0 0 1.7533 -2.6260 0.2198 H 0 0 0 0 0 0 0.0661 -2.4241 0.2226 H 0 0 0 0 0 0 -1.1564 -2.9592 -1.7339 H 0 0 0 0 0 0 -1.2257 -3.5167 -4.1323 H 0 0 0 0 0 0 2.9492 -2.4654 -4.4997 H 0 0 0 0 0 0 3.0163 -1.9081 -2.0922 H 0 0 0 0 0 0 -0.4013 -4.8922 -5.5469 H 0 0 0 0 0 0 0.4780 -4.4455 -8.4151 H 0 0 0 0 0 0 -2.2293 -5.4804 -7.2602 H 0 0 0 0 0 0 -1.7651 -5.3421 -9.0327 H 0 0 0 0 0 0 0.1590 -6.9061 -8.6533 H 0 0 0 0 0 0 -0.3023 -7.0468 -6.8803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02687903 > 7.18171 > 0.00010914 > 1 > ZINC02687903-2547 $$$$ ZINC02689530 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2415 -0.1516 0.3897 C 0 0 0 0 0 0 0.2490 1.2682 0.3796 O 0 0 0 0 0 0 1.4517 1.9103 0.1825 C 0 0 0 0 0 0 2.6846 1.2475 -0.0380 C 0 0 0 0 0 0 3.8670 1.9886 -0.2288 C 0 0 0 0 0 0 3.8339 3.3952 -0.2037 C 0 0 0 0 0 0 2.6133 4.0663 0.0130 C 0 0 0 0 0 0 1.4322 3.3188 0.2049 C 0 0 0 0 0 0 2.5658 5.5850 0.0423 C 0 0 0 0 0 0 2.2727 6.0850 1.3750 N 0 0 0 0 0 0 1.0843 6.5636 1.9004 C 0 0 0 0 0 0 1.4067 6.8867 3.1972 C 0 0 0 0 0 0 2.7639 6.5977 3.3902 N 0 0 0 0 0 0 3.2648 6.1169 2.2965 N 0 0 0 0 0 0 0.5267 7.4510 4.2698 C 0 0 0 0 0 0 -0.6530 7.7503 4.0811 O 0 0 0 0 0 0 1.1806 7.5862 5.4358 N 0 0 0 0 0 0 0.7443 8.0785 6.6952 C 0 0 0 0 0 0 1.7304 8.2544 7.6904 C 0 0 0 0 0 0 1.3809 8.7320 8.9684 C 0 0 0 0 0 0 0.0398 9.0349 9.2649 C 0 0 0 0 0 0 -0.9517 8.8579 8.2833 C 0 0 0 0 0 0 -0.6054 8.3804 7.0041 C 0 0 0 0 0 0 -0.4312 9.6794 10.9912 Br 0 0 0 0 0 0 -0.0903 6.6352 1.1499 N 0 0 0 0 0 0 0.8726 -0.5479 1.1863 H 0 0 0 0 0 0 -0.7742 -0.5044 0.5680 H 0 0 0 0 0 0 0.5683 -0.5585 -0.5681 H 0 0 0 0 0 0 2.7506 0.1708 -0.0640 H 0 0 0 0 0 0 4.8028 1.4747 -0.3938 H 0 0 0 0 0 0 4.7486 3.9523 -0.3484 H 0 0 0 0 0 0 0.4950 3.8274 0.3812 H 0 0 0 0 0 0 3.5144 6.0078 -0.2904 H 0 0 0 0 0 0 1.8050 5.9412 -0.6518 H 0 0 0 0 0 0 2.1475 7.3010 5.3561 H 0 0 0 0 0 0 2.7662 8.0274 7.4830 H 0 0 0 0 0 0 2.1401 8.8670 9.7244 H 0 0 0 0 0 0 -1.9816 9.0876 8.5132 H 0 0 0 0 0 0 -1.3984 8.2522 6.2833 H 0 0 0 0 0 0 -0.2140 6.3323 0.1951 H 0 0 0 0 0 0 -0.9389 6.9850 1.5821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02689530 > 45.7051 > 0.000119072 > 1 > ZINC02689530-2548 $$$$ ZINC02689531 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.0719 7.4990 -4.4865 C 0 0 0 0 0 0 -1.8417 5.9871 -4.3861 C 0 0 0 0 0 0 -1.5271 5.5368 -2.9511 C 0 0 0 0 0 0 -1.2938 4.0180 -2.8425 C 0 0 0 0 0 0 -0.9932 3.5492 -1.4155 C 0 0 0 0 0 0 -0.8423 4.3393 -0.4876 O 0 0 0 0 0 0 -0.9021 2.1711 -1.2597 N 0 0 0 0 0 0 -0.1503 1.3726 0.0532 S 0 0 0 0 0 0 -0.5163 -0.0453 -0.0791 O 0 0 0 0 0 0 1.2641 1.7735 0.0611 O 0 0 0 0 0 0 -0.9679 2.0432 1.5029 C 0 0 0 0 0 0 -0.2919 2.9429 2.3479 C 0 0 0 0 0 0 -0.9433 3.4586 3.4862 C 0 0 0 0 0 0 -2.2766 3.0772 3.7818 C 0 0 0 0 0 0 -2.9375 2.1629 2.9307 C 0 0 0 0 0 0 -2.2872 1.6486 1.7913 C 0 0 0 0 0 0 -2.9923 3.5371 4.9203 N 0 0 0 0 0 0 -2.7424 4.5876 5.7205 C 0 0 0 0 0 0 -1.8657 5.4273 5.5309 O 0 0 0 0 0 0 -3.7132 4.7483 6.8562 C 0 0 0 0 0 0 -4.2291 3.6235 7.5441 C 0 0 0 0 0 0 -5.1272 3.7961 8.6168 C 0 0 0 0 0 0 -5.5095 5.0903 9.0176 C 0 0 0 0 0 0 -4.9880 6.2141 8.3500 C 0 0 0 0 0 0 -4.0894 6.0433 7.2779 C 0 0 0 0 0 0 -6.6095 5.2972 10.3293 Cl 0 0 0 0 0 0 -2.9108 7.8141 -3.8650 H 0 0 0 0 0 0 -1.1906 8.0554 -4.1653 H 0 0 0 0 0 0 -2.2921 7.7926 -5.5133 H 0 0 0 0 0 0 -1.0221 5.7055 -5.0488 H 0 0 0 0 0 0 -2.7274 5.4653 -4.7514 H 0 0 0 0 0 0 -2.3455 5.8275 -2.2900 H 0 0 0 0 0 0 -0.6435 6.0665 -2.5898 H 0 0 0 0 0 0 -0.4580 3.7284 -3.4801 H 0 0 0 0 0 0 -2.1737 3.4857 -3.2044 H 0 0 0 0 0 0 -0.9588 1.5503 -2.0602 H 0 0 0 0 0 0 0.7202 3.2400 2.1139 H 0 0 0 0 0 0 -0.3950 4.1426 4.1171 H 0 0 0 0 0 0 -3.9503 1.8501 3.1393 H 0 0 0 0 0 0 -2.7869 0.9492 1.1373 H 0 0 0 0 0 0 -3.8328 3.0344 5.1517 H 0 0 0 0 0 0 -3.9303 2.6222 7.2696 H 0 0 0 0 0 0 -5.5194 2.9369 9.1412 H 0 0 0 0 0 0 -5.2740 7.2074 8.6638 H 0 0 0 0 0 0 -3.6851 6.9113 6.7749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02689531 > -19.8602 > 9.18707e-05 > 1 > ZINC02689531-2549 $$$$ ZINC02689539 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -10.3369 -2.2387 4.8215 C 0 0 0 0 0 0 -9.7602 -2.0791 3.5340 O 0 0 0 0 0 0 -9.6582 -0.8047 3.0211 C 0 0 0 0 0 0 -10.1202 0.3613 3.6807 C 0 0 0 0 0 0 -9.9717 1.6259 3.0785 C 0 0 0 0 0 0 -9.3643 1.7422 1.8145 C 0 0 0 0 0 0 -8.9023 0.5895 1.1473 C 0 0 0 0 0 0 -9.0522 -0.6745 1.7559 C 0 0 0 0 0 0 -8.2450 0.7033 -0.2182 C 0 0 0 0 0 0 -6.8263 0.3951 -0.1564 N 0 0 0 0 0 0 -6.1543 -0.7617 -0.5138 C 0 0 0 0 0 0 -4.8385 -0.4752 -0.2359 C 0 0 0 0 0 0 -4.7782 0.8314 0.2654 N 0 0 0 0 0 0 -5.9706 1.3351 0.3107 N 0 0 0 0 0 0 -3.6337 -1.3482 -0.4118 C 0 0 0 0 0 0 -3.6931 -2.4831 -0.8868 O 0 0 0 0 0 0 -2.5079 -0.7508 0.0072 N 0 0 0 0 0 0 -1.1603 -1.1996 0.0299 C 0 0 0 0 0 0 -0.7352 -2.4712 -0.4276 C 0 0 0 0 0 0 0.6241 -2.8277 -0.3650 C 0 0 0 0 0 0 1.5655 -1.9215 0.1526 C 0 0 0 0 0 0 1.1508 -0.6565 0.6090 C 0 0 0 0 0 0 -0.2159 -0.2856 0.5512 C 0 0 0 0 0 0 -0.6987 0.9351 0.9786 O 0 0 0 0 0 0 0.2211 1.8747 1.5152 C 0 0 0 0 0 0 1.1397 -4.3761 -0.9226 Cl 0 0 0 0 0 0 -6.8128 -1.8811 -1.0255 N 0 0 0 0 0 0 -9.7676 -1.7033 5.5825 H 0 0 0 0 0 0 -11.3735 -1.8995 4.8385 H 0 0 0 0 0 0 -10.3318 -3.2953 5.0891 H 0 0 0 0 0 0 -10.5908 0.3130 4.6504 H 0 0 0 0 0 0 -10.3244 2.5096 3.5899 H 0 0 0 0 0 0 -9.2530 2.7184 1.3644 H 0 0 0 0 0 0 -8.6907 -1.5606 1.2539 H 0 0 0 0 0 0 -8.3683 1.7081 -0.6237 H 0 0 0 0 0 0 -8.7314 0.0233 -0.9170 H 0 0 0 0 0 0 -2.6603 0.1831 0.3682 H 0 0 0 0 0 0 -1.4269 -3.1939 -0.8310 H 0 0 0 0 0 0 2.6082 -2.1998 0.1987 H 0 0 0 0 0 0 1.9032 0.0109 0.9992 H 0 0 0 0 0 0 0.9728 2.1626 0.7789 H 0 0 0 0 0 0 -0.3163 2.7772 1.8063 H 0 0 0 0 0 0 0.7161 1.4850 2.4057 H 0 0 0 0 0 0 -6.2761 -2.7094 -1.2609 H 0 0 0 0 0 0 -7.8076 -1.9877 -1.1566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02689539 > 42.1126 > 0.000201005 > 1 > ZINC02689539-2550 $$$$ ZINC02689549 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3991 -1.4578 0.9347 C 0 0 0 0 0 0 2.1411 -1.5997 0.3054 C 0 0 0 0 0 0 1.2632 -0.5055 0.3437 C 0 0 0 0 0 0 1.6038 0.6735 0.9731 C 0 0 0 0 0 0 2.8458 0.8407 1.6056 C 0 0 0 0 0 0 3.7572 -0.2427 1.5798 C 0 0 0 0 0 0 5.1106 -0.1013 2.2542 C 0 0 0 0 0 0 6.1868 -0.6270 1.4330 N 0 0 0 0 0 0 7.4418 -0.8213 1.8477 C 0 0 0 0 0 0 7.8128 -0.5622 2.9927 O 0 0 0 0 0 0 8.3361 -1.3784 0.7834 C 0 0 0 0 0 0 9.6754 -1.6796 0.8547 C 0 0 0 0 0 0 9.9746 -2.1552 -0.4097 N 0 0 0 0 0 0 8.8824 -2.1430 -1.2101 N 0 0 0 0 0 0 7.8943 -1.6829 -0.5107 N 0 0 0 0 0 0 11.2385 -2.6357 -0.9409 C 0 0 0 0 0 0 12.1484 -1.4817 -1.3294 C 0 0 0 0 0 0 11.9514 -0.8081 -2.5545 C 0 0 0 0 0 0 12.7880 0.2675 -2.9120 C 0 0 0 0 0 0 13.8227 0.6730 -2.0476 C 0 0 0 0 0 0 14.0216 0.0039 -0.8254 C 0 0 0 0 0 0 13.1870 -1.0708 -0.4656 C 0 0 0 0 0 0 13.3858 -1.7066 0.7143 F 0 0 0 0 0 0 14.9515 2.1250 -2.5335 Br 0 0 0 0 0 0 10.6406 -1.5894 1.8571 N 0 0 0 0 0 0 0.5812 1.5587 0.8647 O 0 0 0 0 0 0 -0.4246 0.8962 0.1416 C 0 0 0 0 0 0 0.0160 -0.3983 -0.1798 O 0 0 0 0 0 0 4.0872 -2.2911 0.9255 H 0 0 0 0 0 0 1.8592 -2.5185 -0.1871 H 0 0 0 0 0 0 3.0882 1.7739 2.0922 H 0 0 0 0 0 0 5.3160 0.9468 2.4785 H 0 0 0 0 0 0 5.0807 -0.6298 3.2090 H 0 0 0 0 0 0 6.0001 -0.8606 0.4678 H 0 0 0 0 0 0 11.7116 -3.2692 -0.1902 H 0 0 0 0 0 0 11.0518 -3.2693 -1.8088 H 0 0 0 0 0 0 11.1548 -1.1090 -3.2198 H 0 0 0 0 0 0 12.6372 0.7860 -3.8479 H 0 0 0 0 0 0 14.8137 0.3158 -0.1616 H 0 0 0 0 0 0 10.3991 -1.2239 2.7715 H 0 0 0 0 0 0 11.6311 -1.7677 1.7351 H 0 0 0 0 0 0 -0.6399 1.4473 -0.7746 H 0 0 0 0 0 0 -1.3299 0.8346 0.7467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02689549 > 35.9926 > 7.47112e-05 > 1 > ZINC02689549-2551 $$$$ ZINC02689563 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1447 2.1229 1.2320 C 0 0 0 0 0 0 -0.7348 1.0900 0.8118 O 0 0 0 0 0 0 -0.1957 -0.1377 0.4828 C 0 0 0 0 0 0 1.1897 -0.4309 0.5405 C 0 0 0 0 0 0 1.6627 -1.7088 0.1886 C 0 0 0 0 0 0 0.7612 -2.7053 -0.2236 C 0 0 0 0 0 0 -0.6162 -2.4264 -0.2849 C 0 0 0 0 0 0 -1.0997 -1.1424 0.0679 C 0 0 0 0 0 0 -2.4696 -0.7673 0.0376 N 0 0 0 0 0 0 -3.5698 -1.4579 -0.2976 C 0 0 0 0 0 0 -3.5778 -2.6328 -0.6672 O 0 0 0 0 0 0 -4.8159 -0.6354 -0.1737 C 0 0 0 0 0 0 -6.1158 -1.0015 -0.4306 C 0 0 0 0 0 0 -6.8426 0.1405 -0.1502 N 0 0 0 0 0 0 -6.0376 1.1484 0.2604 N 0 0 0 0 0 0 -4.8223 0.7002 0.2500 N 0 0 0 0 0 0 -8.2750 0.3588 -0.2250 C 0 0 0 0 0 0 -8.9749 -0.0612 1.0752 C 0 0 0 0 0 0 -10.4748 0.1478 1.0037 C 0 0 0 0 0 0 -11.0328 1.3962 1.3506 C 0 0 0 0 0 0 -12.4256 1.5928 1.2772 C 0 0 0 0 0 0 -13.2646 0.5428 0.8566 C 0 0 0 0 0 0 -12.7103 -0.7044 0.5092 C 0 0 0 0 0 0 -11.3176 -0.9020 0.5821 C 0 0 0 0 0 0 -6.7296 -2.1764 -0.8637 N 0 0 0 0 0 0 1.3478 -4.2690 -0.6535 Cl 0 0 0 0 0 0 0.6803 1.8459 2.1411 H 0 0 0 0 0 0 0.8627 2.3779 0.4514 H 0 0 0 0 0 0 -0.4340 3.0200 1.4520 H 0 0 0 0 0 0 1.9129 0.3067 0.8517 H 0 0 0 0 0 0 2.7194 -1.9277 0.2341 H 0 0 0 0 0 0 -1.2758 -3.2171 -0.6061 H 0 0 0 0 0 0 -2.6639 0.1867 0.3164 H 0 0 0 0 0 0 -8.4627 1.4122 -0.4371 H 0 0 0 0 0 0 -8.6680 -0.2043 -1.0716 H 0 0 0 0 0 0 -8.7668 -1.1107 1.2893 H 0 0 0 0 0 0 -8.5745 0.5052 1.9172 H 0 0 0 0 0 0 -10.3964 2.2075 1.6738 H 0 0 0 0 0 0 -12.8508 2.5495 1.5442 H 0 0 0 0 0 0 -14.3330 0.6937 0.8010 H 0 0 0 0 0 0 -13.3539 -1.5101 0.1871 H 0 0 0 0 0 0 -10.9013 -1.8623 0.3136 H 0 0 0 0 0 0 -6.1651 -2.9945 -1.0664 H 0 0 0 0 0 0 -7.7164 -2.3045 -1.0315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02689563 > 33.3668 > 9.72187e-05 > 1 > ZINC02689563-2552 $$$$ ZINC02690042 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0212 3.7096 -0.8809 C 0 0 0 0 0 0 1.8524 3.2805 -0.1985 O 0 0 0 0 0 0 1.5882 1.9293 -0.1493 C 0 0 0 0 0 0 0.4227 1.5321 0.5349 C 0 0 0 0 0 0 0.0717 0.1722 0.6365 C 0 0 0 0 0 0 0.8854 -0.8162 0.0473 C 0 0 0 0 0 0 2.0585 -0.4281 -0.6347 C 0 0 0 0 0 0 2.4081 0.9329 -0.7348 C 0 0 0 0 0 0 0.5036 -2.2824 0.1610 C 0 0 0 0 0 0 0.6813 -2.9920 -1.0936 N 0 0 0 0 0 0 0.6443 -4.3197 -1.2363 C 0 0 0 0 0 0 0.4423 -5.0871 -0.2947 O 0 0 0 0 0 0 0.8745 -4.7692 -2.6460 C 0 0 0 0 0 0 0.9153 -6.0498 -3.1444 C 0 0 0 0 0 0 1.1648 -5.8691 -4.4944 N 0 0 0 0 0 0 1.2688 -4.5545 -4.8030 N 0 0 0 0 0 0 1.0945 -3.8840 -3.7085 N 0 0 0 0 0 0 1.3228 -6.8544 -5.5508 C 0 0 0 0 0 0 2.7875 -7.0788 -5.8925 C 0 0 0 0 0 0 3.2876 -6.7154 -7.1610 C 0 0 0 0 0 0 4.6452 -6.9232 -7.4754 C 0 0 0 0 0 0 5.5122 -7.4961 -6.5208 C 0 0 0 0 0 0 5.0138 -7.8594 -5.2552 C 0 0 0 0 0 0 3.6570 -7.6521 -4.9406 C 0 0 0 0 0 0 7.2232 -7.7756 -6.8716 S 0 0 0 0 0 0 7.6033 -7.0553 -8.4921 C 0 0 0 0 0 0 0.7659 -7.3151 -2.5736 N 0 0 0 0 0 0 3.0875 4.7964 -0.8321 H 0 0 0 0 0 0 3.9231 3.3036 -0.4208 H 0 0 0 0 0 0 2.9937 3.4282 -1.9345 H 0 0 0 0 0 0 -0.2082 2.2833 0.9872 H 0 0 0 0 0 0 -0.8274 -0.1046 1.1678 H 0 0 0 0 0 0 2.7022 -1.1729 -1.0803 H 0 0 0 0 0 0 3.3131 1.1858 -1.2651 H 0 0 0 0 0 0 1.1178 -2.7419 0.9379 H 0 0 0 0 0 0 -0.5357 -2.3808 0.4786 H 0 0 0 0 0 0 0.8405 -2.4619 -1.9391 H 0 0 0 0 0 0 0.8722 -7.7953 -5.2362 H 0 0 0 0 0 0 0.7674 -6.5198 -6.4277 H 0 0 0 0 0 0 2.6351 -6.2729 -7.8997 H 0 0 0 0 0 0 5.0028 -6.6380 -8.4518 H 0 0 0 0 0 0 5.6764 -8.2955 -4.5220 H 0 0 0 0 0 0 3.2891 -7.9267 -3.9619 H 0 0 0 0 0 0 8.6635 -7.1780 -8.7135 H 0 0 0 0 0 0 7.0319 -7.5505 -9.2772 H 0 0 0 0 0 0 7.3730 -5.9898 -8.5019 H 0 0 0 0 0 0 0.5859 -7.3934 -1.5781 H 0 0 0 0 0 0 0.8198 -8.2029 -3.0503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02690042 > 33.6118 > 8.1021e-05 > 1 > ZINC02690042-2553 $$$$ ZINC02690275 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.8149 -6.4024 0.2121 C 0 0 0 0 0 0 -1.4658 -4.9388 0.0392 C 0 0 0 0 0 0 -0.1173 -4.5345 -0.0153 C 0 0 0 0 0 0 0.2111 -3.1744 -0.1742 C 0 0 0 0 0 0 -0.8099 -2.1997 -0.2865 C 0 0 0 0 0 0 -2.1582 -2.6119 -0.2180 C 0 0 0 0 0 0 -2.4858 -3.9722 -0.0592 C 0 0 0 0 0 0 -0.5637 -0.8061 -0.4303 N 0 0 0 0 0 0 0.5608 -0.1682 -0.7997 C 0 0 0 0 0 0 1.6102 -0.7245 -1.1140 O 0 0 0 0 0 0 0.4763 1.3605 -0.8416 C 0 0 0 0 0 0 1.7625 2.0416 -0.3394 C 0 0 0 0 0 0 1.6545 3.5735 -0.3274 C 0 0 0 0 0 0 2.9405 4.2446 0.1925 C 0 0 0 0 0 0 2.8289 5.7195 0.2110 N 0 0 0 0 0 0 2.3273 6.3084 1.3413 C 0 0 0 0 0 0 1.9436 5.6956 2.3411 O 0 0 0 0 0 0 2.2625 7.7733 1.2865 C 0 0 0 0 0 0 2.6531 8.4915 0.2132 C 0 0 0 0 0 0 2.5153 9.9009 0.3440 C 0 0 0 0 0 0 1.9963 10.2218 1.5783 C 0 0 0 0 0 0 1.6816 8.7975 2.5656 S 0 0 0 0 0 0 3.1412 7.7699 -0.8907 N 0 0 0 0 0 0 3.4384 8.2684 -1.7158 H 0 0 0 0 0 0 3.2275 6.4183 -0.9102 C 0 0 0 0 0 0 3.6518 5.8741 -1.9276 O 0 0 0 0 0 0 -1.8731 -6.6525 1.2716 H 0 0 0 0 0 0 -2.7757 -6.6319 -0.2494 H 0 0 0 0 0 0 -1.0600 -7.0390 -0.2505 H 0 0 0 0 0 0 0.6755 -5.2639 0.0669 H 0 0 0 0 0 0 1.2559 -2.9042 -0.1993 H 0 0 0 0 0 0 -2.9573 -1.8893 -0.2922 H 0 0 0 0 0 0 -3.5234 -4.2694 -0.0129 H 0 0 0 0 0 0 -1.3572 -0.2099 -0.2650 H 0 0 0 0 0 0 0.2768 1.6591 -1.8712 H 0 0 0 0 0 0 -0.3706 1.6983 -0.2436 H 0 0 0 0 0 0 1.9939 1.6838 0.6652 H 0 0 0 0 0 0 2.6029 1.7435 -0.9691 H 0 0 0 0 0 0 1.4384 3.9270 -1.3369 H 0 0 0 0 0 0 0.8090 3.8703 0.2952 H 0 0 0 0 0 0 3.1743 3.8643 1.1891 H 0 0 0 0 0 0 3.7901 3.9270 -0.4154 H 0 0 0 0 0 0 2.7860 10.6058 -0.4296 H 0 0 0 0 0 0 1.7771 11.2035 1.9748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC02690275 > 0.552729 > 8.52139e-05 > 1 > ZINC02690275-2554 $$$$ ZINC02690719 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.3541 1.4755 3.6467 C 0 0 0 0 0 0 -1.9981 1.6114 2.1804 C 0 0 0 0 0 0 -2.6997 0.8637 1.2101 C 0 0 0 0 0 0 -2.3662 0.9868 -0.1536 C 0 0 0 0 0 0 -1.3297 1.8587 -0.5400 C 0 0 0 0 0 0 -0.6189 2.6006 0.4235 C 0 0 0 0 0 0 -0.9559 2.4775 1.7857 C 0 0 0 0 0 0 -0.9165 2.0444 -2.2735 S 0 0 0 0 0 0 -1.5032 0.9302 -3.0295 O 0 0 0 0 0 0 0.5088 2.3764 -2.4002 O 0 0 0 0 0 0 -1.7956 3.4467 -2.7335 N 0 0 2 0 0 0 -1.5923 4.6571 -2.0151 N 0 0 0 0 0 0 -0.6219 5.5613 -2.2867 C 0 0 0 0 0 0 -0.5282 6.9237 -1.3391 S 0 0 0 0 0 0 0.1471 5.1598 -3.3332 N 0 0 0 0 0 0 1.1939 5.7185 -3.9683 C 0 0 0 0 0 0 1.6737 6.8302 -3.7504 O 0 0 0 0 0 0 1.8073 4.8485 -5.0683 C 0 0 0 0 0 0 0.9856 3.6997 -5.2824 O 0 0 0 0 0 0 1.4808 2.6872 -6.0708 C 0 0 0 0 0 0 2.5992 2.8255 -6.9297 C 0 0 0 0 0 0 3.0367 1.7356 -7.7080 C 0 0 0 0 0 0 2.3640 0.5011 -7.6385 C 0 0 0 0 0 0 1.2505 0.3579 -6.7899 C 0 0 0 0 0 0 0.8125 1.4478 -6.0135 C 0 0 0 0 0 0 -1.7530 0.6920 4.1090 H 0 0 0 0 0 0 -2.1701 2.4083 4.1809 H 0 0 0 0 0 0 -3.4066 1.2196 3.7726 H 0 0 0 0 0 0 -3.4919 0.1911 1.5081 H 0 0 0 0 0 0 -2.8961 0.4135 -0.9008 H 0 0 0 0 0 0 0.1792 3.2606 0.1122 H 0 0 0 0 0 0 -0.4089 3.0476 2.5239 H 0 0 0 0 0 0 -2.7861 3.2265 -2.8300 H 0 0 0 0 0 0 -2.2067 4.8366 -1.2311 H 0 0 0 0 0 0 -0.0665 4.2403 -3.6959 H 0 0 0 0 0 0 1.8866 5.4377 -5.9826 H 0 0 0 0 0 0 2.8107 4.5571 -4.7538 H 0 0 0 0 0 0 3.1353 3.7584 -7.0138 H 0 0 0 0 0 0 3.8904 1.8477 -8.3605 H 0 0 0 0 0 0 2.7015 -0.3348 -8.2345 H 0 0 0 0 0 0 0.7315 -0.5878 -6.7303 H 0 0 0 0 0 0 -0.0392 1.3279 -5.3593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02690719 > -23.7439 > 0.000128488 > 1 > 11_S_8_12_33 > 11_S_8_12_33 > ZINC02690719-2555 $$$$ ZINC02690758 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -10.7824 -4.0568 4.0398 C 0 0 0 0 0 0 -9.8472 -3.3868 3.0260 C 0 0 0 0 0 0 -9.3205 -4.3635 1.9693 C 0 0 0 0 0 0 -8.4698 -3.6434 1.0898 O 0 0 0 0 0 0 -7.7682 -4.3362 0.1240 C 0 0 0 0 0 0 -8.0150 -5.7004 -0.1774 C 0 0 0 0 0 0 -7.2920 -6.3568 -1.1907 C 0 0 0 0 0 0 -6.3113 -5.6631 -1.9192 C 0 0 0 0 0 0 -6.0563 -4.3101 -1.6327 C 0 0 0 0 0 0 -6.7798 -3.6389 -0.6190 C 0 0 0 0 0 0 -6.4624 -2.2013 -0.3255 C 0 0 0 0 0 0 -6.1850 -1.8065 0.8065 O 0 0 0 0 0 0 -6.4427 -1.3946 -1.3962 N 0 0 0 0 0 0 -6.3458 0.0223 -1.2943 N 0 0 0 0 0 0 -5.2327 0.7615 -1.0691 C 0 0 0 0 0 0 -5.2173 2.3472 -1.5694 S 0 0 0 0 0 0 -4.2913 0.0433 -0.3997 N 0 0 0 0 0 0 -3.0097 0.3088 -0.0875 C 0 0 0 0 0 0 -2.3365 1.2612 -0.4750 O 0 0 0 0 0 0 -2.3875 -0.7371 0.7915 C 0 0 0 0 0 0 -3.0487 -1.1311 1.9798 C 0 0 0 0 0 0 -2.4560 -2.0602 2.8553 C 0 0 0 0 0 0 -1.1910 -2.5973 2.5575 C 0 0 0 0 0 0 -0.5284 -2.2161 1.3754 C 0 0 0 0 0 0 -1.1204 -1.2988 0.4783 C 0 0 0 0 0 0 -0.4230 -0.9919 -0.7825 N 0 3 0 0 0 0 0.7616 -0.6847 -0.7149 O 0 0 0 0 0 0 -1.0435 -1.1531 -1.8295 O 0 5 0 0 0 0 -11.6558 -4.4859 3.5480 H 0 0 0 0 0 0 -10.2726 -4.8564 4.5781 H 0 0 0 0 0 0 -11.1372 -3.3353 4.7763 H 0 0 0 0 0 0 -9.0040 -2.9362 3.5513 H 0 0 0 0 0 0 -10.3725 -2.5686 2.5321 H 0 0 0 0 0 0 -10.1553 -4.7968 1.4165 H 0 0 0 0 0 0 -8.7705 -5.1719 2.4542 H 0 0 0 0 0 0 -8.7627 -6.2699 0.3529 H 0 0 0 0 0 0 -7.4907 -7.3967 -1.4071 H 0 0 0 0 0 0 -5.7511 -6.1710 -2.6918 H 0 0 0 0 0 0 -5.2848 -3.7955 -2.1878 H 0 0 0 0 0 0 -6.6664 -1.7004 -2.3318 H 0 0 0 0 0 0 -7.1588 0.4731 -1.6930 H 0 0 0 0 0 0 -4.6313 -0.8260 -0.0137 H 0 0 0 0 0 0 -4.0109 -0.7084 2.2380 H 0 0 0 0 0 0 -2.9684 -2.3509 3.7620 H 0 0 0 0 0 0 -0.7305 -3.3045 3.2330 H 0 0 0 0 0 0 0.4382 -2.6392 1.1404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02690758 > -4.38311 > 0.000112776 > 1 > ZINC02690758-2556 $$$$ ZINC02692975 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6761 5.3517 3.6207 C 0 0 0 0 0 0 4.6065 4.0158 3.1551 O 0 0 0 0 0 0 5.4004 3.7941 1.9999 C 0 0 0 0 0 0 5.1706 2.3678 1.4800 C 0 0 0 0 0 0 3.9196 2.2626 0.7211 N 0 0 0 0 0 0 2.6713 2.1594 1.3500 C 0 0 0 0 0 0 1.5497 2.6914 0.7854 C 0 0 0 0 0 0 0.1790 2.2435 1.3092 C 0 0 0 0 0 0 0.2216 0.9010 2.0463 C 0 0 0 0 0 0 1.2584 0.9847 3.1631 C 0 0 0 0 0 0 2.6553 1.2648 2.5939 C 0 0 0 0 0 0 1.7040 3.4147 -0.5019 C 0 0 0 0 0 0 0.8490 4.3838 -0.9877 C 0 0 0 0 0 0 0.9353 4.9438 -2.3646 C 0 0 0 0 0 0 1.8968 4.8739 -3.1286 O 0 0 0 0 0 0 -0.1670 5.5496 -2.8400 N 0 0 0 0 0 0 -1.2891 5.8610 -2.1538 C 0 0 0 0 0 0 -2.6099 6.5575 -2.8661 S 0 0 0 0 0 0 -1.2226 5.6050 -0.8287 N 0 0 0 0 0 0 -0.2020 5.0342 -0.1671 C 0 0 0 0 0 0 -0.2081 5.1261 1.0572 O 0 0 0 0 0 0 2.8402 2.9135 -1.2829 C 0 0 0 0 0 0 3.8934 2.3337 -0.6756 C 0 0 0 0 0 0 5.0389 1.8491 -1.4695 C 0 0 0 0 0 0 5.6104 2.6649 -2.4696 C 0 0 0 0 0 0 6.6954 2.1897 -3.2322 C 0 0 0 0 0 0 7.2068 0.8973 -3.0027 C 0 0 0 0 0 0 6.6309 0.0771 -2.0128 C 0 0 0 0 0 0 5.5459 0.5506 -1.2494 C 0 0 0 0 0 0 4.0580 5.4607 4.5119 H 0 0 0 0 0 0 5.6983 5.6270 3.8836 H 0 0 0 0 0 0 4.3060 6.0504 2.8692 H 0 0 0 0 0 0 6.4504 3.9185 2.2679 H 0 0 0 0 0 0 5.1767 4.5221 1.2179 H 0 0 0 0 0 0 5.2072 1.6515 2.2992 H 0 0 0 0 0 0 6.0164 2.1098 0.8458 H 0 0 0 0 0 0 -0.5379 2.1900 0.4902 H 0 0 0 0 0 0 -0.1908 2.9725 2.0271 H 0 0 0 0 0 0 -0.7606 0.6681 2.4591 H 0 0 0 0 0 0 0.4738 0.0954 1.3551 H 0 0 0 0 0 0 0.9810 1.7850 3.8510 H 0 0 0 0 0 0 1.2695 0.0661 3.7507 H 0 0 0 0 0 0 3.2632 1.7119 3.3808 H 0 0 0 0 0 0 3.1260 0.3179 2.3269 H 0 0 0 0 0 0 -0.1374 5.8262 -3.8101 H 0 0 0 0 0 0 -1.9856 5.9441 -0.2618 H 0 0 0 0 0 0 2.8382 2.9069 -2.3612 H 0 0 0 0 0 0 5.2214 3.6569 -2.6508 H 0 0 0 0 0 0 7.1332 2.8168 -3.9953 H 0 0 0 0 0 0 8.0375 0.5331 -3.5900 H 0 0 0 0 0 0 7.0177 -0.9170 -1.8418 H 0 0 0 0 0 0 5.0980 -0.0820 -0.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02692975 > 14.1466 > 5.5018e-05 > 1 > ZINC02692975-2557 $$$$ ZINC02694845 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.1830 -0.3681 -3.4021 C 0 0 0 0 0 0 0.6025 0.2812 -2.2838 O 0 0 0 0 0 0 -0.4526 1.0769 -2.4732 C 0 0 0 0 0 0 -0.9664 1.3002 -3.5678 O 0 0 0 0 0 0 -0.8240 1.5840 -1.2403 N 0 0 0 0 0 0 -1.8757 2.4868 -0.9369 C 0 0 0 0 0 0 -1.8339 3.1326 0.3178 C 0 0 0 0 0 0 -2.8462 4.0385 0.6892 C 0 0 0 0 0 0 -3.9131 4.2955 -0.1904 C 0 0 0 0 0 0 -3.9742 3.6458 -1.4364 C 0 0 0 0 0 0 -2.9608 2.7426 -1.8104 C 0 0 0 0 0 0 -5.1631 5.4499 0.2559 S 0 0 0 0 0 0 -4.4063 7.2546 -0.3092 S 0 0 0 0 0 0 -4.6047 7.2838 -2.0572 C 0 0 0 0 0 0 -5.8037 7.7530 -2.6226 C 0 0 0 0 0 0 -5.9689 7.7571 -4.0215 C 0 0 0 0 0 0 -4.9305 7.2902 -4.8650 C 0 0 0 0 0 0 -3.7334 6.8182 -4.2842 C 0 0 0 0 0 0 -3.5685 6.8172 -2.8861 C 0 0 0 0 0 0 -5.0185 7.2496 -6.2816 N 0 0 0 0 0 0 -6.0083 7.7489 -7.1106 C 0 0 0 0 0 0 -7.0381 8.3398 -6.7920 O 0 0 0 0 0 0 -5.6539 7.4810 -8.3697 O 0 0 0 0 0 0 -6.5057 7.8921 -9.4255 C 0 0 0 0 0 0 2.0278 -0.9776 -3.0820 H 0 0 0 0 0 0 0.4579 -1.0193 -3.8921 H 0 0 0 0 0 0 1.5432 0.3603 -4.1299 H 0 0 0 0 0 0 -0.2184 1.3012 -0.4872 H 0 0 0 0 0 0 -1.0200 2.9477 1.0033 H 0 0 0 0 0 0 -2.8028 4.5414 1.6440 H 0 0 0 0 0 0 -4.7949 3.8460 -2.1096 H 0 0 0 0 0 0 -3.0426 2.2559 -2.7704 H 0 0 0 0 0 0 -6.6006 8.1036 -1.9835 H 0 0 0 0 0 0 -6.9059 8.1177 -4.4164 H 0 0 0 0 0 0 -2.9293 6.4509 -4.9048 H 0 0 0 0 0 0 -2.6523 6.4488 -2.4484 H 0 0 0 0 0 0 -4.2565 6.8206 -6.7808 H 0 0 0 0 0 0 -7.4886 7.4279 -9.3340 H 0 0 0 0 0 0 -6.6318 8.9756 -9.4228 H 0 0 0 0 0 0 -6.0780 7.6003 -10.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02694845 > -41.4379 > 0.000101419 > 1 > ZINC02694845-2558 $$$$ ZINC02696893 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8149 1.6594 -1.2755 C 0 0 0 0 0 0 -0.0861 1.1299 -0.0361 C 0 0 0 0 0 0 -0.7529 1.5883 1.2755 C 0 0 0 0 0 0 -0.0422 1.0765 2.4681 N 0 0 0 0 0 0 0.9636 1.7920 3.0222 C 0 0 0 0 0 0 1.3475 2.8789 2.5879 O 0 0 0 0 0 0 1.5367 1.1266 4.1808 C 0 0 0 0 0 0 2.5506 1.6417 4.9073 C 0 0 0 0 0 0 3.2230 1.1248 6.0586 C 0 0 0 0 0 0 4.2517 1.6109 6.8159 C 0 0 0 0 0 0 4.4904 0.6484 7.8366 C 0 0 0 0 0 0 3.5919 -0.3624 7.6361 C 0 0 0 0 0 0 2.8164 -0.0775 6.5521 O 0 0 0 0 0 0 3.3300 -1.6201 8.3349 C 0 0 0 0 0 0 4.1141 -1.9963 9.4514 C 0 0 0 0 0 0 3.8623 -3.2049 10.1306 C 0 0 0 0 0 0 2.8199 -4.0433 9.6981 C 0 0 0 0 0 0 2.0327 -3.6891 8.5877 C 0 0 0 0 0 0 2.2882 -2.4801 7.9105 C 0 0 0 0 0 0 2.5252 -5.5854 10.5577 S 0 0 0 0 0 0 2.3132 -5.3203 11.9863 O 0 0 0 0 0 0 1.5744 -6.3914 9.7806 O 0 0 0 0 0 0 4.0226 -6.3788 10.4296 N 0 0 0 0 0 0 0.6852 -0.3878 4.4102 S 0 0 0 0 0 0 -0.3487 -0.1188 3.0444 C 0 0 0 0 0 0 -1.5054 -1.2365 2.5959 S 0 0 0 0 0 0 -0.3234 1.3235 -2.1890 H 0 0 0 0 0 0 -1.8470 1.3083 -1.3071 H 0 0 0 0 0 0 -0.8303 2.7497 -1.2897 H 0 0 0 0 0 0 -0.0571 0.0403 -0.0814 H 0 0 0 0 0 0 0.9509 1.4686 -0.0618 H 0 0 0 0 0 0 -0.7839 2.6796 1.2984 H 0 0 0 0 0 0 -1.8045 1.2987 1.2833 H 0 0 0 0 0 0 2.9326 2.6016 4.5846 H 0 0 0 0 0 0 4.7699 2.5455 6.6563 H 0 0 0 0 0 0 5.2278 0.6885 8.6234 H 0 0 0 0 0 0 4.9165 -1.3625 9.8007 H 0 0 0 0 0 0 4.4564 -3.4986 10.9841 H 0 0 0 0 0 0 1.2367 -4.3440 8.2635 H 0 0 0 0 0 0 1.6713 -2.2204 7.0615 H 0 0 0 0 0 0 4.1331 -6.7006 9.4710 H 0 0 0 0 0 0 4.0151 -7.1660 11.0736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC02696893 > -13.953 > 5.579e-05 > 1 > ZINC02696893-2559 $$$$ ZINC02699207 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0510 7.3358 0.5707 C 0 0 0 0 0 0 -1.3553 5.8736 0.2405 C 0 0 0 0 0 0 -0.1524 5.1312 0.3658 O 0 0 0 0 0 0 -0.1815 3.7767 0.1067 C 0 0 0 0 0 0 -1.3508 3.0689 -0.2696 C 0 0 0 0 0 0 -1.2995 1.6843 -0.5178 C 0 0 0 0 0 0 -0.0833 0.9899 -0.3942 C 0 0 0 0 0 0 1.0850 1.6816 -0.0211 C 0 0 0 0 0 0 1.0386 3.0752 0.2304 C 0 0 0 0 0 0 2.1608 3.7871 0.5980 O 0 0 0 0 0 0 3.3647 3.1447 0.7224 C 0 0 0 0 0 0 3.5544 1.8235 0.5126 C 0 0 0 0 0 0 4.9216 1.3081 0.6870 C 0 0 0 0 0 0 5.3327 -0.2909 0.4690 S 0 0 0 0 0 0 5.8504 2.2349 1.0421 N 0 0 0 0 0 0 6.7951 1.8988 1.1363 H 0 0 0 0 0 0 5.5924 3.5980 1.2617 C 0 0 0 0 0 0 4.3777 4.0275 1.0936 N 0 0 0 0 0 0 6.7018 4.5314 1.6587 C 0 0 0 0 0 0 7.8071 3.9909 2.3561 C 0 0 0 0 0 0 8.8804 4.8119 2.7426 C 0 0 0 0 0 0 8.8630 6.1839 2.4392 C 0 0 0 0 0 0 7.7649 6.7540 1.7505 C 0 0 0 0 0 0 6.6832 5.9262 1.3665 C 0 0 0 0 0 0 5.6368 6.5146 0.7063 O 0 0 0 0 0 0 7.6825 8.0933 1.4274 O 0 0 0 0 0 0 8.7473 8.9519 1.8046 C 0 0 0 0 0 0 2.3940 0.9281 0.1095 C 0 0 0 0 0 0 -0.6672 7.4335 1.5863 H 0 0 0 0 0 0 -0.3012 7.7401 -0.1097 H 0 0 0 0 0 0 -1.9470 7.9509 0.4885 H 0 0 0 0 0 0 -1.7446 5.8005 -0.7761 H 0 0 0 0 0 0 -2.1121 5.4922 0.9277 H 0 0 0 0 0 0 -2.3021 3.5661 -0.3750 H 0 0 0 0 0 0 -2.1963 1.1542 -0.8042 H 0 0 0 0 0 0 -0.0493 -0.0731 -0.5865 H 0 0 0 0 0 0 7.8446 2.9434 2.6167 H 0 0 0 0 0 0 9.7205 4.3907 3.2767 H 0 0 0 0 0 0 9.7050 6.7820 2.7513 H 0 0 0 0 0 0 4.8712 5.9516 0.6643 H 0 0 0 0 0 0 8.8752 8.9769 2.8876 H 0 0 0 0 0 0 9.6853 8.6549 1.3339 H 0 0 0 0 0 0 8.5218 9.9666 1.4768 H 0 0 0 0 0 0 2.2710 0.1390 0.8523 H 0 0 0 0 0 0 2.6191 0.4523 -0.8458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02699207 > 23.9786 > 6.7178e-05 > 1 > ZINC02699207-2560 $$$$ ZINC02702134 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9902 15.9435 -5.7737 C 0 0 0 0 0 0 0.3235 14.8544 -4.9444 C 0 0 0 0 0 0 -0.8896 14.6909 -5.0374 O 0 0 0 0 0 0 1.1414 14.1474 -4.1453 N 0 0 0 0 0 0 0.8415 13.0767 -3.2578 C 0 0 0 0 0 0 1.8384 12.7170 -2.3255 C 0 0 0 0 0 0 1.6286 11.6595 -1.4204 C 0 0 0 0 0 0 0.4119 10.9433 -1.4384 C 0 0 0 0 0 0 -0.5843 11.2881 -2.3776 C 0 0 0 0 0 0 -0.3707 12.3451 -3.2822 C 0 0 0 0 0 0 0.1934 9.8688 -0.5242 N 0 0 0 0 0 0 0.4466 8.5938 -0.9027 C 0 0 0 0 0 0 0.8754 8.2813 -2.0155 O 0 0 0 0 0 0 0.1587 7.6384 0.1570 C 0 0 0 0 0 0 0.3016 6.3039 0.0017 C 0 0 0 0 0 0 0.0819 5.2364 0.9938 C 0 0 0 0 0 0 0.3135 5.4167 2.3762 C 0 0 0 0 0 0 0.0630 4.3709 3.2833 C 0 0 0 0 0 0 -0.4236 3.1396 2.8139 C 0 0 0 0 0 0 -0.6637 2.9324 1.4430 C 0 0 0 0 0 0 -0.4071 3.9921 0.5379 C 0 0 0 0 0 0 -1.1415 1.6891 1.0819 O 0 0 0 0 0 0 -1.3908 1.4449 -0.2947 C 0 0 0 0 0 0 -0.6706 2.1205 3.6802 O 0 0 0 0 0 0 -0.4331 8.5354 1.5422 S 0 0 0 0 0 0 -0.2770 10.0628 0.7380 C 0 0 0 0 0 0 -0.6725 11.4953 1.5018 S 0 0 0 0 0 0 1.7567 15.5182 -6.4214 H 0 0 0 0 0 0 0.2538 16.4437 -6.4036 H 0 0 0 0 0 0 1.4468 16.6924 -5.1268 H 0 0 0 0 0 0 2.1028 14.4454 -4.1505 H 0 0 0 0 0 0 2.7753 13.2532 -2.2908 H 0 0 0 0 0 0 2.4046 11.4052 -0.7130 H 0 0 0 0 0 0 -1.5173 10.7448 -2.4154 H 0 0 0 0 0 0 -1.1532 12.5693 -3.9911 H 0 0 0 0 0 0 0.6707 5.9545 -0.9543 H 0 0 0 0 0 0 0.7075 6.3447 2.7594 H 0 0 0 0 0 0 0.2471 4.5096 4.3387 H 0 0 0 0 0 0 -0.5859 3.8706 -0.5192 H 0 0 0 0 0 0 -1.7579 0.4262 -0.4193 H 0 0 0 0 0 0 -0.4807 1.5416 -0.8883 H 0 0 0 0 0 0 -2.1527 2.1195 -0.6878 H 0 0 0 0 0 0 -0.9893 1.3778 3.1850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02702134 > 20.9107 > 0.000106253 > 1 > ZINC02702134-2561 $$$$ ZINC02703740 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0533 0.9633 0.8981 C 0 0 0 0 0 0 1.0268 1.8274 0.6354 C 0 0 0 0 0 0 2.2775 1.2995 0.2573 C 0 0 0 0 0 0 2.4585 -0.0998 0.1479 C 0 0 0 0 0 0 1.3645 -0.9571 0.3967 C 0 0 0 0 0 0 0.1145 -0.4291 0.7754 C 0 0 0 0 0 0 3.7785 -0.6813 -0.2665 C 0 0 0 0 0 0 3.8397 -1.7135 -0.9311 O 0 0 0 0 0 0 4.8557 -0.0295 0.1865 N 0 0 0 0 0 0 6.2455 -0.3957 -0.0612 C 0 0 1 0 0 0 6.3463 -1.3500 -0.5810 H 0 0 0 0 0 0 6.9102 0.7313 -0.8842 C 0 0 0 0 0 0 7.5220 1.6298 -0.2978 O 0 0 0 0 0 0 6.7942 0.7631 -2.3447 C 0 0 0 0 0 0 7.2607 1.7227 -3.2082 C 0 0 0 0 0 0 6.9764 1.4320 -4.5758 C 0 0 0 0 0 0 6.3001 0.2510 -4.7378 C 0 0 0 0 0 0 6.0001 -0.5324 -3.2101 S 0 0 0 0 0 0 6.9003 -0.4773 1.2446 N 0 0 0 0 0 0 6.7880 -1.5803 2.1061 C 0 0 0 0 0 0 7.3871 -1.7686 3.3412 C 0 0 0 0 0 0 6.9837 -2.9986 3.9692 C 0 0 0 0 0 0 6.1386 -3.7401 3.1836 C 0 0 0 0 0 0 5.7970 -2.9570 1.6749 S 0 0 0 0 0 0 5.5633 -5.0728 3.5318 C 0 0 0 0 0 0 6.3352 -5.7368 4.6836 C 0 0 0 0 0 0 6.6317 -4.7282 5.8093 C 0 0 0 0 0 0 7.4396 -3.5081 5.3168 C 0 0 0 0 0 0 8.3371 -0.8009 3.9810 C 0 0 0 0 0 0 8.3259 -0.5143 5.1727 O 0 0 0 0 0 0 9.2710 -0.3044 3.1768 N 0 0 0 0 0 0 -1.0127 1.3682 1.1863 H 0 0 0 0 0 0 0.8935 2.8964 0.7185 H 0 0 0 0 0 0 3.0886 1.9793 0.0410 H 0 0 0 0 0 0 1.4885 -2.0269 0.2977 H 0 0 0 0 0 0 -0.7153 -1.0937 0.9683 H 0 0 0 0 0 0 4.6875 0.7892 0.7467 H 0 0 0 0 0 0 7.7893 2.6147 -2.9022 H 0 0 0 0 0 0 7.2741 2.0908 -5.3794 H 0 0 0 0 0 0 5.9583 -0.2098 -5.6545 H 0 0 0 0 0 0 7.3948 0.3783 1.4805 H 0 0 0 0 0 0 5.5601 -5.7244 2.6573 H 0 0 0 0 0 0 4.5202 -4.9398 3.8209 H 0 0 0 0 0 0 7.2819 -6.1238 4.3042 H 0 0 0 0 0 0 5.7804 -6.5947 5.0648 H 0 0 0 0 0 0 7.1502 -5.2114 6.6379 H 0 0 0 0 0 0 5.6796 -4.3771 6.2097 H 0 0 0 0 0 0 8.4933 -3.7818 5.2558 H 0 0 0 0 0 0 7.3764 -2.7240 6.0718 H 0 0 0 0 0 0 9.2935 -0.5994 2.2133 H 0 0 0 0 0 0 9.9549 0.3229 3.5669 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02703740 > 10_R_19_9_12_11 > 1.69267 > 0.000109113 > 1 > 10_R_19_9_12_11 > 10_R_19_9_12_11 > ZINC02703740-2562 $$$$ ZINC02703742 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.3030 9.5442 1.9526 C 0 0 0 0 0 0 -5.6474 10.0261 0.8035 C 0 0 0 0 0 0 -4.6667 9.2380 0.1696 C 0 0 0 0 0 0 -4.3259 7.9683 0.6844 C 0 0 0 0 0 0 -5.0013 7.4835 1.8299 C 0 0 0 0 0 0 -5.9828 8.2717 2.4631 C 0 0 0 0 0 0 -3.2877 7.1375 -0.0114 C 0 0 0 0 0 0 -3.1463 7.1835 -1.2317 O 0 0 0 0 0 0 -2.5211 6.3969 0.7958 N 0 0 0 0 0 0 -1.5115 5.4331 0.3745 C 0 0 2 0 0 0 -1.4197 5.4224 -0.7125 H 0 0 0 0 0 0 -1.9401 4.0267 0.8492 C 0 0 0 0 0 0 -2.7403 3.8950 1.7783 O 0 0 0 0 0 0 -1.3208 2.8431 0.2461 C 0 0 0 0 0 0 -1.5684 1.5224 0.5249 C 0 0 0 0 0 0 -0.7716 0.6281 -0.2505 C 0 0 0 0 0 0 0.0754 1.2791 -1.1096 C 0 0 0 0 0 0 -0.0887 3.0099 -0.9859 S 0 0 0 0 0 0 -0.2566 5.8217 1.0223 N 0 0 0 0 0 0 0.6168 6.7721 0.4666 C 0 0 0 0 0 0 1.8317 7.2122 0.9684 C 0 0 0 0 0 0 2.4913 8.1389 0.0867 C 0 0 0 0 0 0 1.7515 8.4194 -1.0336 C 0 0 0 0 0 0 0.2508 7.5524 -1.0573 S 0 0 0 0 0 0 2.1372 9.3621 -2.1248 C 0 0 0 0 0 0 3.2581 10.3140 -1.6771 C 0 0 0 0 0 0 4.3611 9.5550 -0.9161 C 0 0 0 0 0 0 3.8234 8.8117 0.3259 C 0 0 0 0 0 0 2.4184 6.7751 2.2783 C 0 0 0 0 0 0 3.6124 6.5695 2.4630 O 0 0 0 0 0 0 1.5545 6.6808 3.2823 N 0 0 0 0 0 0 -7.0579 10.1472 2.4363 H 0 0 0 0 0 0 -5.8988 10.9981 0.4042 H 0 0 0 0 0 0 -4.1700 9.6076 -0.7172 H 0 0 0 0 0 0 -4.7842 6.5003 2.2228 H 0 0 0 0 0 0 -6.4964 7.8967 3.3367 H 0 0 0 0 0 0 -2.7716 6.3835 1.7706 H 0 0 0 0 0 0 -2.2893 1.1764 1.2527 H 0 0 0 0 0 0 -0.8483 -0.4456 -0.1510 H 0 0 0 0 0 0 0.7826 0.8525 -1.8079 H 0 0 0 0 0 0 0.1738 5.0671 1.5444 H 0 0 0 0 0 0 2.4720 8.7839 -2.9867 H 0 0 0 0 0 0 1.2692 9.9340 -2.4553 H 0 0 0 0 0 0 3.6704 10.8428 -2.5370 H 0 0 0 0 0 0 2.8394 11.0749 -1.0170 H 0 0 0 0 0 0 4.8010 8.8243 -1.5963 H 0 0 0 0 0 0 5.1694 10.2282 -0.6291 H 0 0 0 0 0 0 4.5738 8.0887 0.6464 H 0 0 0 0 0 0 3.7207 9.5218 1.1469 H 0 0 0 0 0 0 0.5829 6.8852 3.0993 H 0 0 0 0 0 0 1.8978 6.4386 4.1968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02703742 > 10_S_19_9_12_11 > 2.53868 > 4.9206e-05 > 1 > 10_S_19_9_12_11 > 10_S_19_9_12_11 > ZINC02703742-2563 $$$$ ZINC02705125 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.1369 3.2934 -2.4804 C 0 0 0 0 0 0 -1.7810 2.4933 -1.3338 C 0 0 0 0 0 0 -2.8105 1.5114 -1.9193 C 0 0 0 0 0 0 -2.4937 3.4363 -0.3463 C 0 0 0 0 0 0 -0.7454 1.6879 -0.6598 N 0 0 1 0 0 0 0.4385 2.2775 0.4546 S 0 0 0 0 0 0 1.4118 1.1906 0.6253 O 0 0 0 0 0 0 0.8657 3.6149 0.0185 O 0 0 0 0 0 0 -0.4746 2.4191 1.9899 C 0 0 0 0 0 0 -0.5329 3.6535 2.6634 C 0 0 0 0 0 0 -1.2784 3.7645 3.8539 C 0 0 0 0 0 0 -1.9753 2.6487 4.3685 C 0 0 0 0 0 0 -1.8960 1.4071 3.6895 C 0 0 0 0 0 0 -1.1495 1.2948 2.4999 C 0 0 0 0 0 0 -2.6963 2.8326 5.5777 N 0 0 0 0 0 0 -3.7122 2.1144 6.0875 C 0 0 0 0 0 0 -4.2054 1.1290 5.5440 O 0 0 0 0 0 0 -4.2800 2.5865 7.4264 C 0 0 0 0 0 0 -3.6285 4.1911 8.0120 S 0 0 0 0 0 0 -4.5256 4.3339 9.5203 C 0 0 0 0 0 0 -5.3840 3.4123 9.9719 N 0 0 0 0 0 0 -5.9230 3.8248 11.1858 C 0 0 0 0 0 0 -6.8638 3.1244 11.9704 C 0 0 0 0 0 0 -7.3366 3.6498 13.1893 C 0 0 0 0 0 0 -6.8705 4.8971 13.6467 C 0 0 0 0 0 0 -5.9317 5.6198 12.8862 C 0 0 0 0 0 0 -5.4664 5.0854 11.6703 C 0 0 0 0 0 0 -4.3079 5.7659 10.5332 S 0 0 0 0 0 0 -0.5971 2.6414 -3.1682 H 0 0 0 0 0 0 -1.8880 3.8310 -3.0601 H 0 0 0 0 0 0 -0.4276 4.0354 -2.1143 H 0 0 0 0 0 0 -3.2901 0.9172 -1.1404 H 0 0 0 0 0 0 -3.6006 2.0393 -2.4553 H 0 0 0 0 0 0 -2.3485 0.8204 -2.6262 H 0 0 0 0 0 0 -1.8169 4.1922 0.0527 H 0 0 0 0 0 0 -3.3060 3.9738 -0.8370 H 0 0 0 0 0 0 -2.9285 2.8933 0.4936 H 0 0 0 0 0 0 -0.9599 0.7036 -0.5172 H 0 0 0 0 0 0 -0.0085 4.5076 2.2597 H 0 0 0 0 0 0 -1.3167 4.7178 4.3612 H 0 0 0 0 0 0 -2.3934 0.5259 4.0675 H 0 0 0 0 0 0 -1.0851 0.3513 1.9793 H 0 0 0 0 0 0 -2.4706 3.6529 6.1234 H 0 0 0 0 0 0 -5.3644 2.6540 7.3321 H 0 0 0 0 0 0 -4.0711 1.8192 8.1724 H 0 0 0 0 0 0 -7.2210 2.1683 11.6199 H 0 0 0 0 0 0 -8.0576 3.0947 13.7735 H 0 0 0 0 0 0 -7.2351 5.2985 14.5834 H 0 0 0 0 0 0 -5.5678 6.5778 13.2286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC02705125 > -24.1037 > 0.000116304 > 1 > 5_S_6_2_38 > 5_S_6_2_38 > ZINC02705125-2564 $$$$ ZINC02706811 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0608 6.3164 -2.5791 C 0 0 0 0 0 0 -1.0957 5.3739 -2.3174 C 0 0 0 0 0 0 -2.4073 5.7495 -2.6704 C 0 0 0 0 0 0 -3.4829 4.8735 -2.4268 C 0 0 0 0 0 0 -3.2624 3.6196 -1.8170 C 0 0 0 0 0 0 -1.9414 3.2413 -1.4782 C 0 0 0 0 0 0 -0.8653 4.1171 -1.7226 C 0 0 0 0 0 0 -4.4217 2.6970 -1.5770 C 0 0 0 0 0 0 -5.3644 2.6500 -2.3685 O 0 0 0 0 0 0 -4.3444 1.9744 -0.4446 N 0 0 0 0 0 0 -5.3268 1.1123 0.0572 C 0 0 0 0 0 0 -4.9481 -0.0953 0.5441 C 0 0 0 0 0 0 -5.7492 -1.1472 1.2070 C 0 0 0 0 0 0 -6.7802 -0.8533 2.1309 C 0 0 0 0 0 0 -7.5340 -1.8883 2.7177 C 0 0 0 0 0 0 -7.2631 -3.2300 2.3903 C 0 0 0 0 0 0 -6.2347 -3.5331 1.4783 C 0 0 0 0 0 0 -5.4824 -2.4982 0.8913 C 0 0 0 0 0 0 -4.5034 -2.8059 0.0074 F 0 0 0 0 0 0 -6.7134 1.5707 0.0553 C 0 0 0 0 0 0 -7.1002 2.6252 0.5514 O 0 0 0 0 0 0 -7.5250 0.7345 -0.6018 N 0 0 0 0 0 0 -8.9351 0.9957 -0.8606 C 0 0 1 0 0 0 -9.4040 1.3835 0.0472 H 0 0 0 0 0 0 -9.1327 2.0323 -1.9867 C 0 0 0 0 0 0 -10.5869 1.9647 -2.4749 C 0 0 0 0 0 0 -11.1897 0.2939 -2.0912 S 0 0 0 0 0 0 -11.3679 -0.4634 -3.3353 O 0 0 0 0 0 0 -12.2591 0.4035 -1.0924 O 0 0 0 0 0 0 -9.6793 -0.2812 -1.2658 C 0 0 0 0 0 0 0.2105 6.9748 -1.7232 H 0 0 0 0 0 0 0.9840 5.7630 -2.7536 H 0 0 0 0 0 0 -0.1312 6.9331 -3.4576 H 0 0 0 0 0 0 -2.5956 6.7084 -3.1319 H 0 0 0 0 0 0 -4.4857 5.1659 -2.7067 H 0 0 0 0 0 0 -1.7362 2.2745 -1.0428 H 0 0 0 0 0 0 0.1389 3.8178 -1.4582 H 0 0 0 0 0 0 -3.5071 2.0829 0.1019 H 0 0 0 0 0 0 -3.8985 -0.3453 0.4767 H 0 0 0 0 0 0 -6.9958 0.1684 2.4092 H 0 0 0 0 0 0 -8.3180 -1.6516 3.4236 H 0 0 0 0 0 0 -7.8395 -4.0256 2.8407 H 0 0 0 0 0 0 -6.0195 -4.5605 1.2237 H 0 0 0 0 0 0 -7.0941 -0.0803 -1.0093 H 0 0 0 0 0 0 -8.8653 3.0390 -1.6618 H 0 0 0 0 0 0 -8.4714 1.7879 -2.8197 H 0 0 0 0 0 0 -10.6924 2.1439 -3.5437 H 0 0 0 0 0 0 -11.2271 2.6623 -1.9366 H 0 0 0 0 0 0 -9.1382 -0.8746 -2.0005 H 0 0 0 0 0 0 -9.9615 -0.9143 -0.4257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02706811 > 23_S_22_30_25_24 > -49.0711 > 6.64254e-05 > 1 > 23_S_22_30_25_24 > 23_S_22_30_25_24 > ZINC02706811-2565 $$$$ ZINC02706814 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -12.4334 5.9576 -2.2663 C 0 0 0 0 0 0 -10.9645 5.8087 -1.9282 C 0 0 0 0 0 0 -10.5763 5.2219 -0.7072 C 0 0 0 0 0 0 -9.2105 5.0882 -0.3902 C 0 0 0 0 0 0 -8.2186 5.5291 -1.2927 C 0 0 0 0 0 0 -8.6142 6.1350 -2.5089 C 0 0 0 0 0 0 -9.9804 6.2697 -2.8256 C 0 0 0 0 0 0 -6.7691 5.3871 -0.9297 C 0 0 0 0 0 0 -6.3969 5.5073 0.2383 O 0 0 0 0 0 0 -5.9534 5.1017 -1.9610 N 0 0 0 0 0 0 -4.5818 4.8316 -1.8827 C 0 0 0 0 0 0 -3.7521 5.3993 -2.7927 C 0 0 0 0 0 0 -2.2985 5.2180 -2.9977 C 0 0 0 0 0 0 -1.6615 3.9601 -2.8770 C 0 0 0 0 0 0 -0.2695 3.8409 -3.0559 C 0 0 0 0 0 0 0.5014 4.9779 -3.3616 C 0 0 0 0 0 0 -0.1239 6.2323 -3.4913 C 0 0 0 0 0 0 -1.5149 6.3510 -3.3112 C 0 0 0 0 0 0 -2.0999 7.5669 -3.4288 F 0 0 0 0 0 0 -4.1156 3.9261 -0.8362 C 0 0 0 0 0 0 -4.5535 2.7947 -0.6464 O 0 0 0 0 0 0 -3.1832 4.4859 -0.0571 N 0 0 0 0 0 0 -2.6238 3.8567 1.1324 C 0 0 2 0 0 0 -2.3931 2.8109 0.9143 H 0 0 0 0 0 0 -3.6059 3.8964 2.3222 C 0 0 0 0 0 0 -2.8336 3.5940 3.6144 C 0 0 0 0 0 0 -1.1028 4.0560 3.3089 S 0 0 0 0 0 0 -0.2823 2.8403 3.3546 O 0 0 0 0 0 0 -0.7646 5.2475 4.0957 O 0 0 0 0 0 0 -1.3265 4.5422 1.5749 C 0 0 0 0 0 0 -12.8121 6.9067 -1.8862 H 0 0 0 0 0 0 -12.5909 5.9312 -3.3448 H 0 0 0 0 0 0 -13.0184 5.1517 -1.8220 H 0 0 0 0 0 0 -11.3221 4.8755 -0.0060 H 0 0 0 0 0 0 -8.9204 4.6421 0.5512 H 0 0 0 0 0 0 -7.8797 6.5161 -3.2029 H 0 0 0 0 0 0 -10.2705 6.7357 -3.7566 H 0 0 0 0 0 0 -6.3779 5.0589 -2.8717 H 0 0 0 0 0 0 -4.1978 6.0726 -3.5115 H 0 0 0 0 0 0 -2.2351 3.0708 -2.6581 H 0 0 0 0 0 0 0.2058 2.8742 -2.9629 H 0 0 0 0 0 0 1.5695 4.8881 -3.5008 H 0 0 0 0 0 0 0.4609 7.1091 -3.7278 H 0 0 0 0 0 0 -2.9291 5.4364 -0.2748 H 0 0 0 0 0 0 -4.0382 4.8957 2.3976 H 0 0 0 0 0 0 -4.4393 3.2062 2.1825 H 0 0 0 0 0 0 -2.8395 2.5307 3.8497 H 0 0 0 0 0 0 -3.2021 4.1469 4.4771 H 0 0 0 0 0 0 -1.3957 5.6284 1.5700 H 0 0 0 0 0 0 -0.4479 4.2326 1.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02706814 > 23_R_22_30_25_24 > -49.0776 > 5.57203e-05 > 1 > 23_R_22_30_25_24 > 23_R_22_30_25_24 > ZINC02706814-2566 $$$$ ZINC02710359 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4017 8.2328 1.5729 C 0 0 0 0 0 0 -0.5706 7.1267 1.2186 C 0 0 0 0 0 0 -1.9524 7.3951 1.1505 C 0 0 0 0 0 0 -2.8565 6.3671 0.8196 C 0 0 0 0 0 0 -2.3927 5.0579 0.5664 C 0 0 0 0 0 0 -1.0025 4.7980 0.6206 C 0 0 0 0 0 0 -0.0978 5.8262 0.9508 C 0 0 0 0 0 0 -3.3721 3.9765 0.2076 C 0 0 0 0 0 0 -4.3975 4.2475 -0.4145 O 0 0 0 0 0 0 -3.0678 2.7727 0.7188 N 0 0 0 0 0 0 -3.7250 1.5306 0.5494 C 0 0 0 0 0 0 -4.5756 1.2795 -0.4545 N 0 0 0 0 0 0 -5.0421 -0.0257 -0.3642 C 0 0 0 0 0 0 -5.9678 -0.6526 -1.2273 C 0 0 0 0 0 0 -6.3631 -1.9939 -1.0267 C 0 0 0 0 0 0 -5.8256 -2.7252 0.0502 C 0 0 0 0 0 0 -4.9021 -2.1314 0.9282 C 0 0 0 0 0 0 -4.5157 -0.7934 0.7196 C 0 0 0 0 0 0 -3.3882 0.1902 1.6495 S 0 0 0 0 0 0 -6.3380 -4.4158 0.3445 S 0 0 0 0 0 0 -7.5625 -4.6790 -0.4234 O 0 0 0 0 0 0 -5.1576 -5.2783 0.2092 O 0 0 0 0 0 0 -6.7346 -4.4105 2.0258 N 0 0 1 0 0 0 -8.0039 -3.9063 2.5905 C 0 0 0 0 0 0 -9.1252 -4.9363 2.3559 C 0 0 0 0 0 0 -7.7834 -3.7378 4.1042 C 0 0 0 0 0 0 -8.3912 -2.5389 1.9943 C 0 0 0 0 0 0 0.5387 8.2818 2.6533 H 0 0 0 0 0 0 1.3738 8.0616 1.1097 H 0 0 0 0 0 0 0.0325 9.1996 1.2289 H 0 0 0 0 0 0 -2.3262 8.3900 1.3461 H 0 0 0 0 0 0 -3.9146 6.5828 0.7597 H 0 0 0 0 0 0 -0.6146 3.8155 0.3941 H 0 0 0 0 0 0 0.9614 5.6149 0.9889 H 0 0 0 0 0 0 -2.2713 2.7694 1.3331 H 0 0 0 0 0 0 -6.3735 -0.0822 -2.0493 H 0 0 0 0 0 0 -7.0770 -2.4648 -1.6885 H 0 0 0 0 0 0 -4.5082 -2.7119 1.7491 H 0 0 0 0 0 0 -6.4653 -5.3123 2.4148 H 0 0 0 0 0 0 -8.8625 -5.9183 2.7507 H 0 0 0 0 0 0 -10.0504 -4.6278 2.8445 H 0 0 0 0 0 0 -9.3566 -5.0603 1.2982 H 0 0 0 0 0 0 -6.9841 -3.0253 4.3137 H 0 0 0 0 0 0 -8.6833 -3.3692 4.5987 H 0 0 0 0 0 0 -7.5156 -4.6811 4.5819 H 0 0 0 0 0 0 -8.6104 -2.6030 0.9283 H 0 0 0 0 0 0 -9.2879 -2.1429 2.4725 H 0 0 0 0 0 0 -7.6022 -1.7988 2.1313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02710359 > -10.1582 > 0.0001101 > 1 > 23_R_20_24_39 > 23_R_20_24_39 > ZINC02710359-2567 $$$$ ZINC02711352 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2564 -1.5876 8.7742 C 0 0 0 0 0 0 0.0661 -0.9434 7.4167 C 0 0 0 0 0 0 0.5069 -1.6029 6.2524 C 0 0 0 0 0 0 0.3277 -1.0089 4.9883 C 0 0 0 0 0 0 -0.3052 0.2525 4.8735 C 0 0 0 0 0 0 -0.7353 0.9109 6.0456 C 0 0 0 0 0 0 -0.5559 0.3160 7.3092 C 0 0 0 0 0 0 -0.5042 0.9278 3.6378 N 0 0 0 0 0 0 -0.4975 0.4346 2.3866 C 0 0 0 0 0 0 -0.3469 -0.7517 2.1055 O 0 0 0 0 0 0 -0.7256 1.4500 1.2677 C 0 0 0 0 0 0 0.1328 1.1678 0.0136 C 0 0 1 0 0 0 0.2068 0.0984 -0.1886 H 0 0 0 0 0 0 -0.4522 1.8031 -1.2420 C 0 0 0 0 0 0 -1.6175 1.6286 -1.5862 O 0 0 0 0 0 0 0.4032 2.5672 -1.9233 N 0 0 0 0 0 0 1.6733 2.7579 -1.4203 C 0 0 0 0 0 0 2.5043 3.5034 -2.0681 N 0 0 0 0 0 0 3.7704 3.6558 -1.5063 C 0 0 0 0 0 0 4.0923 4.8424 -0.8170 C 0 0 0 0 0 0 5.3718 5.0171 -0.2550 C 0 0 0 0 0 0 6.3562 4.0060 -0.3839 C 0 0 0 0 0 0 6.0321 2.8299 -1.0880 C 0 0 0 0 0 0 4.7541 2.6542 -1.6514 C 0 0 0 0 0 0 7.6298 4.0914 0.1339 O 0 0 0 0 0 0 7.9876 5.2695 0.8410 C 0 0 0 0 0 0 1.7993 1.8419 0.1418 S 0 0 0 0 0 0 0.3533 -0.8329 9.5551 H 0 0 0 0 0 0 -0.5981 -2.2215 9.0123 H 0 0 0 0 0 0 1.1559 -2.2038 8.7894 H 0 0 0 0 0 0 0.9871 -2.5684 6.3202 H 0 0 0 0 0 0 0.6915 -1.5395 4.1214 H 0 0 0 0 0 0 -1.2149 1.8768 5.9887 H 0 0 0 0 0 0 -0.8988 0.8308 8.1951 H 0 0 0 0 0 0 -0.7187 1.9081 3.7165 H 0 0 0 0 0 0 -0.5455 2.4647 1.6235 H 0 0 0 0 0 0 -1.7863 1.3953 1.0181 H 0 0 0 0 0 0 0.1155 3.0159 -2.7772 H 0 0 0 0 0 0 3.3555 5.6258 -0.7159 H 0 0 0 0 0 0 5.5733 5.9388 0.2678 H 0 0 0 0 0 0 6.7762 2.0551 -1.1990 H 0 0 0 0 0 0 4.5333 1.7461 -2.1931 H 0 0 0 0 0 0 7.9243 6.1520 0.2030 H 0 0 0 0 0 0 7.3589 5.4126 1.7209 H 0 0 0 0 0 0 9.0188 5.1841 1.1835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02711352 > 12_S_27_14_11_13 > -23.2862 > 0.000111763 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC02711352-2568 $$$$ ZINC02711358 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.8124 6.2661 -0.2297 C 0 0 0 0 0 0 5.5463 5.4448 -0.1005 C 0 0 0 0 0 0 5.5107 4.1195 -0.5769 C 0 0 0 0 0 0 4.3340 3.3546 -0.4622 C 0 0 0 0 0 0 3.1722 3.9121 0.1246 C 0 0 0 0 0 0 3.2192 5.2376 0.6076 C 0 0 0 0 0 0 4.3962 6.0017 0.4924 C 0 0 0 0 0 0 1.9526 3.2007 0.2963 N 0 0 0 0 0 0 1.5231 2.0835 -0.3172 C 0 0 0 0 0 0 2.1401 1.4900 -1.1982 O 0 0 0 0 0 0 0.1547 1.5646 0.1222 C 0 0 0 0 0 0 0.0943 0.0224 0.2038 C 0 0 2 0 0 0 0.6497 -0.4435 -0.6113 H 0 0 0 0 0 0 -1.3320 -0.5061 0.1096 C 0 0 0 0 0 0 -2.0922 -0.1898 -0.8009 O 0 0 0 0 0 0 -1.6821 -1.3284 1.0999 N 0 0 0 0 0 0 -0.7803 -1.5711 2.1151 C 0 0 0 0 0 0 -1.1133 -2.3574 3.0827 N 0 0 0 0 0 0 -0.1567 -2.5517 4.0767 C 0 0 0 0 0 0 0.8764 -3.4983 3.9091 C 0 0 0 0 0 0 1.8344 -3.6951 4.9225 C 0 0 0 0 0 0 1.7665 -2.9529 6.1277 C 0 0 0 0 0 0 0.7219 -2.0226 6.2934 C 0 0 0 0 0 0 -0.2363 -1.8244 5.2814 C 0 0 0 0 0 0 2.6596 -3.0790 7.1689 O 0 0 0 0 0 0 3.7228 -4.0098 7.0296 C 0 0 0 0 0 0 0.7251 -0.6190 1.7654 S 0 0 0 0 0 0 6.8244 6.7901 -1.1856 H 0 0 0 0 0 0 6.8822 7.0051 0.5689 H 0 0 0 0 0 0 7.6960 5.6294 -0.1759 H 0 0 0 0 0 0 6.3859 3.6792 -1.0323 H 0 0 0 0 0 0 4.3513 2.3386 -0.8268 H 0 0 0 0 0 0 2.3504 5.6864 1.0660 H 0 0 0 0 0 0 4.4114 7.0174 0.8606 H 0 0 0 0 0 0 1.3036 3.6166 0.9435 H 0 0 0 0 0 0 -0.5615 1.9311 -0.6149 H 0 0 0 0 0 0 -0.1369 2.0016 1.0776 H 0 0 0 0 0 0 -2.5996 -1.7423 1.1172 H 0 0 0 0 0 0 0.9399 -4.0772 2.9992 H 0 0 0 0 0 0 2.6104 -4.4243 4.7502 H 0 0 0 0 0 0 0.6554 -1.4569 7.2109 H 0 0 0 0 0 0 -1.0320 -1.1100 5.4341 H 0 0 0 0 0 0 4.3382 -3.9901 7.9289 H 0 0 0 0 0 0 3.3484 -5.0272 6.9088 H 0 0 0 0 0 0 4.3654 -3.7575 6.1850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02711358 > 12_R_27_14_11_13 > -23.4056 > 8.46265e-05 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC02711358-2569 $$$$ ZINC02713734 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.5603 6.4161 4.8639 C 0 0 0 0 0 0 -0.5570 5.0029 4.2977 C 0 0 0 0 0 0 -0.5630 4.8456 3.0798 O 0 0 0 0 0 0 -0.5611 4.0101 5.2042 N 0 0 0 0 0 0 -0.5580 2.6010 5.0022 C 0 0 0 0 0 0 -0.9116 1.7922 6.1021 C 0 0 0 0 0 0 -0.9216 0.3904 5.9815 C 0 0 0 0 0 0 -0.5689 -0.2198 4.7639 C 0 0 0 0 0 0 -0.1910 0.5735 3.6550 C 0 0 0 0 0 0 -0.1919 1.9792 3.7830 C 0 0 0 0 0 0 0.1692 0.0417 2.3867 N 0 0 0 0 0 0 0.5151 -1.2093 2.0356 C 0 0 0 0 0 0 0.5837 -2.1576 2.8134 O 0 0 0 0 0 0 0.8514 -1.4372 0.5612 C 0 0 0 0 0 0 0.8560 0.0735 -0.4679 S 0 0 0 0 0 0 1.2546 -0.6462 -2.0281 C 0 0 0 0 0 0 1.4907 -1.9461 -2.2236 N 0 0 0 0 0 0 1.7440 -2.0813 -3.5685 N 0 0 0 0 0 0 1.6347 -0.8508 -4.0750 C 0 0 0 0 0 0 1.3422 0.0911 -3.1528 N 0 0 0 0 0 0 1.1457 1.5217 -3.3262 C 0 0 0 0 0 0 1.8038 -0.5510 -5.5354 C 0 0 0 0 0 0 0.5656 0.0008 -6.1833 C 0 0 0 0 0 0 0.3577 1.2173 -6.7754 C 0 0 0 0 0 0 -0.9868 1.2636 -7.2316 C 0 0 0 0 0 0 -1.5676 0.0705 -6.9140 C 0 0 0 0 0 0 -0.6243 -0.7152 -6.2760 N 0 0 0 0 0 0 -0.8686 -2.0616 -5.7884 C 0 0 0 0 0 0 0.3107 6.5779 5.4988 H 0 0 0 0 0 0 -0.5309 7.1480 4.0559 H 0 0 0 0 0 0 -1.4633 6.5930 5.4481 H 0 0 0 0 0 0 -0.6162 4.3081 6.1644 H 0 0 0 0 0 0 -1.1879 2.2367 7.0471 H 0 0 0 0 0 0 -1.2035 -0.2233 6.8245 H 0 0 0 0 0 0 -0.6002 -1.2974 4.7048 H 0 0 0 0 0 0 0.1055 2.5716 2.9316 H 0 0 0 0 0 0 0.2194 0.7033 1.6245 H 0 0 0 0 0 0 0.1294 -2.1466 0.1555 H 0 0 0 0 0 0 1.8317 -1.9120 0.5051 H 0 0 0 0 0 0 1.4127 2.0591 -2.4163 H 0 0 0 0 0 0 1.7699 1.8956 -4.1370 H 0 0 0 0 0 0 0.0995 1.7176 -3.5634 H 0 0 0 0 0 0 2.6303 0.1500 -5.6495 H 0 0 0 0 0 0 2.1121 -1.4619 -6.0495 H 0 0 0 0 0 0 1.0962 2.0006 -6.8703 H 0 0 0 0 0 0 -1.4763 2.0819 -7.7403 H 0 0 0 0 0 0 -2.5715 -0.2913 -7.0883 H 0 0 0 0 0 0 -0.9906 -2.0453 -4.7050 H 0 0 0 0 0 0 -1.7750 -2.4679 -6.2377 H 0 0 0 0 0 0 -0.0337 -2.7139 -6.0446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02713734 > -12.5362 > 0.000121582 > 1 > ZINC02713734-2570 $$$$ ZINC02713762 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3880 -2.2920 -0.6694 C 0 0 0 0 0 0 0.5223 -2.2575 -1.8009 N 0 0 0 0 0 0 0.1697 -2.5757 -3.1004 C 0 0 0 0 0 0 1.2737 -2.4357 -3.8899 C 0 0 0 0 0 0 2.3437 -2.0164 -3.0549 C 0 0 0 0 0 0 1.8678 -1.9024 -1.7766 C 0 0 0 0 0 0 2.5814 -1.4875 -0.5212 C 0 0 0 0 0 0 2.0324 -0.2345 0.0951 C 0 0 0 0 0 0 1.4803 -0.2041 1.3104 N 0 0 0 0 0 0 1.0740 1.0966 1.4942 N 0 0 0 0 0 0 1.4172 1.7448 0.3782 C 0 0 0 0 0 0 2.0325 0.9622 -0.5302 N 0 0 0 0 0 0 2.5377 1.3137 -1.8479 C 0 0 0 0 0 0 1.1072 3.4560 0.0817 S 0 0 0 0 0 0 0.2175 3.8647 1.6249 C 0 0 0 0 0 0 -0.2509 5.3163 1.7339 C 0 0 0 0 0 0 -0.8721 5.6650 2.7343 O 0 0 0 0 0 0 0.0544 6.1275 0.7092 N 0 0 0 0 0 0 -0.2445 7.4962 0.5402 C 0 0 0 0 0 0 0.1826 8.0689 -0.5903 N 0 0 0 0 0 0 -0.1914 9.4107 -0.6006 C 0 0 0 0 0 0 0.0747 10.3490 -1.6208 C 0 0 0 0 0 0 -0.3573 11.6862 -1.5172 C 0 0 0 0 0 0 -1.0698 12.1105 -0.3794 C 0 0 0 0 0 0 -1.3507 11.1981 0.6553 C 0 0 0 0 0 0 -0.9149 9.8649 0.5421 C 0 0 0 0 0 0 -1.1287 8.5338 1.6750 S 0 0 0 0 0 0 -0.6848 -1.2770 -0.4033 H 0 0 0 0 0 0 -1.2812 -2.8647 -0.9198 H 0 0 0 0 0 0 0.0934 -2.7606 0.1891 H 0 0 0 0 0 0 -0.8385 -2.8774 -3.3485 H 0 0 0 0 0 0 1.3087 -2.6185 -4.9545 H 0 0 0 0 0 0 3.3598 -1.8160 -3.3639 H 0 0 0 0 0 0 3.6410 -1.3350 -0.7256 H 0 0 0 0 0 0 2.5321 -2.2929 0.2123 H 0 0 0 0 0 0 1.7566 1.1497 -2.5909 H 0 0 0 0 0 0 2.8441 2.3592 -1.8754 H 0 0 0 0 0 0 3.4018 0.6997 -2.0995 H 0 0 0 0 0 0 -0.6568 3.2192 1.7163 H 0 0 0 0 0 0 0.8619 3.6509 2.4784 H 0 0 0 0 0 0 0.5680 5.6945 -0.0435 H 0 0 0 0 0 0 0.6206 10.0229 -2.4923 H 0 0 0 0 0 0 -0.1415 12.3867 -2.3120 H 0 0 0 0 0 0 -1.4008 13.1378 -0.3014 H 0 0 0 0 0 0 -1.8966 11.5108 1.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC02713762 > -22.6713 > 8.0321e-05 > 1 > ZINC02713762-2571 $$$$ ZINC02715007 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4228 0.9080 0.6123 C 0 0 0 0 0 0 -0.1872 2.2868 0.7773 C 0 0 0 0 0 0 1.1156 2.8007 0.6356 C 0 0 0 0 0 0 2.1890 1.9396 0.3281 C 0 0 0 0 0 0 1.9507 0.5596 0.1681 C 0 0 0 0 0 0 0.6468 0.0447 0.3061 C 0 0 0 0 0 0 3.5441 2.4648 0.2066 C 0 0 0 0 0 0 4.6754 2.1136 0.8953 C 0 0 0 0 0 0 5.7528 2.8888 0.4821 N 0 0 0 0 0 0 5.3183 3.7593 -0.5150 C 0 0 0 0 0 0 3.9360 3.4996 -0.7157 C 0 0 0 0 0 0 3.3343 4.2815 -1.7274 C 0 0 0 0 0 0 4.0723 5.1964 -2.3808 N 0 0 0 0 0 0 5.3561 5.3438 -2.0725 C 0 0 0 0 0 0 6.0732 4.6788 -1.1742 N 0 0 0 0 0 0 2.0478 4.1412 -2.0859 N 0 0 0 0 0 0 1.3120 4.8993 -3.0841 C 0 0 0 0 0 0 0.2343 4.0263 -3.7277 C 0 0 0 0 0 0 -0.6711 3.6061 -2.7191 O 0 0 0 0 0 0 -1.6689 2.7337 -3.2266 C 0 0 0 0 0 0 -2.7234 2.4854 -2.1414 C 0 0 0 0 0 0 -3.6995 3.5088 -2.1687 O 0 0 0 0 0 0 7.0601 2.7868 1.0113 C 0 0 0 0 0 0 8.1820 2.7189 0.1558 C 0 0 0 0 0 0 9.4782 2.6016 0.6945 C 0 0 0 0 0 0 9.6600 2.5481 2.0893 C 0 0 0 0 0 0 8.5452 2.6126 2.9466 C 0 0 0 0 0 0 7.2478 2.7304 2.4104 C 0 0 0 0 0 0 11.2467 2.4026 2.7481 Cl 0 0 0 0 0 0 -1.4221 0.5126 0.7233 H 0 0 0 0 0 0 -1.0036 2.9542 1.0129 H 0 0 0 0 0 0 1.2894 3.8594 0.7694 H 0 0 0 0 0 0 2.7677 -0.1076 -0.0657 H 0 0 0 0 0 0 0.4689 -1.0135 0.1802 H 0 0 0 0 0 0 4.7938 1.3660 1.6670 H 0 0 0 0 0 0 5.8893 6.0959 -2.6352 H 0 0 0 0 0 0 1.5003 3.4501 -1.5863 H 0 0 0 0 0 0 0.8625 5.7728 -2.6110 H 0 0 0 0 0 0 1.9889 5.2677 -3.8562 H 0 0 0 0 0 0 -0.2957 4.5977 -4.4914 H 0 0 0 0 0 0 0.6910 3.1652 -4.2190 H 0 0 0 0 0 0 -2.1344 3.1288 -4.1317 H 0 0 0 0 0 0 -1.1920 1.7895 -3.4942 H 0 0 0 0 0 0 -3.2257 1.5347 -2.3239 H 0 0 0 0 0 0 -2.2599 2.4219 -1.1578 H 0 0 0 0 0 0 -4.2321 3.4458 -1.3910 H 0 0 0 0 0 0 8.0549 2.7631 -0.9165 H 0 0 0 0 0 0 10.3343 2.5550 0.0376 H 0 0 0 0 0 0 8.6883 2.5746 4.0165 H 0 0 0 0 0 0 6.4015 2.7876 3.0792 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02715007 > -62.6534 > 8.45697e-05 > 1 > ZINC02715007-2572 $$$$ ZINC02717728 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.5101 -2.3237 0.1981 C 0 0 0 0 0 0 -0.9643 -0.8687 0.0707 C 0 0 0 0 0 0 0.1899 -0.0417 0.0440 O 0 0 0 0 0 0 0.0065 1.3232 -0.0477 C 0 0 0 0 0 0 -1.2538 1.9618 -0.1491 C 0 0 0 0 0 0 -1.3440 3.3686 -0.2322 C 0 0 0 0 0 0 -0.1625 4.1438 -0.2073 C 0 0 0 0 0 0 1.0934 3.5169 -0.1120 C 0 0 0 0 0 0 1.1699 2.1155 -0.0331 C 0 0 0 0 0 0 2.3757 1.4931 0.0650 O 0 0 0 0 0 0 -2.7186 4.0353 -0.3140 C 0 0 1 0 0 0 -3.4534 3.2821 -0.6023 H 0 0 0 0 0 0 -3.1086 4.6592 1.0653 C 0 0 2 0 0 0 -2.1819 4.8740 1.5979 H 0 0 0 0 0 0 -3.8860 3.6764 1.9692 C 0 0 0 0 0 0 -3.9739 2.4764 1.7121 O 0 0 0 0 0 0 -4.5467 4.2354 3.2372 C 0 0 0 0 0 0 -4.3894 5.7613 3.4372 C 0 0 0 0 0 0 -4.3903 6.5279 2.1309 C 0 0 0 0 0 0 -3.8357 6.0183 1.0191 C 0 0 0 0 0 0 -3.8400 6.7164 -0.1814 N 0 0 0 0 0 0 -3.2941 6.2407 -1.3585 C 0 0 0 0 0 0 -2.7605 5.0203 -1.3832 N 0 0 0 0 0 0 -2.3585 4.7604 -2.6517 N 0 0 0 0 0 0 -2.6536 5.9075 -3.2602 C 0 0 0 0 0 0 -3.2527 6.8838 -2.5134 N 0 0 0 0 0 0 -2.3702 6.1259 -4.6772 C 0 0 0 0 0 0 -2.6283 7.2411 -5.4337 C 0 0 0 0 0 0 -2.2137 7.1076 -6.7929 C 0 0 0 0 0 0 -1.6428 5.8894 -7.0569 C 0 0 0 0 0 0 -1.6034 4.8790 -5.6350 S 0 0 0 0 0 0 -1.3661 -2.9981 0.2225 H 0 0 0 0 0 0 0.1196 -2.6112 -0.6440 H 0 0 0 0 0 0 0.0622 -2.4751 1.1134 H 0 0 0 0 0 0 -1.6018 -0.6077 0.9172 H 0 0 0 0 0 0 -1.5436 -0.7441 -0.8457 H 0 0 0 0 0 0 -2.1694 1.3903 -0.1554 H 0 0 0 0 0 0 -0.2135 5.2210 -0.2691 H 0 0 0 0 0 0 1.9975 4.1075 -0.0997 H 0 0 0 0 0 0 2.2145 0.5595 0.0970 H 0 0 0 0 0 0 -4.1673 3.6969 4.1057 H 0 0 0 0 0 0 -5.6072 3.9940 3.1649 H 0 0 0 0 0 0 -3.4653 5.9850 3.9715 H 0 0 0 0 0 0 -5.2070 6.1275 4.0587 H 0 0 0 0 0 0 -4.8552 7.5046 2.1338 H 0 0 0 0 0 0 -4.2627 7.6308 -0.2407 H 0 0 0 0 0 0 -3.0970 8.1363 -5.0515 H 0 0 0 0 0 0 -2.3473 7.8994 -7.5164 H 0 0 0 0 0 0 -1.2428 5.5202 -7.9906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02717728 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > 14.7087 > 6.31869e-05 > 1 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > 11_R_23_6_13_12 > 13_S_15_20_11_14 > ZINC02717728-2573 $$$$ ZINC02718349 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3907 5.6448 9.7819 C 0 0 0 0 0 0 0.7370 4.7196 8.6680 C 0 0 0 0 0 0 0.4278 3.4194 8.6977 N 0 0 0 0 0 0 0.8476 2.7522 7.5551 N 0 0 0 0 0 0 1.4642 3.5710 6.6942 C 0 0 0 0 0 0 1.5796 5.2444 7.2150 S 0 0 0 0 0 0 1.9910 3.1635 5.4468 N 0 0 0 0 0 0 2.0329 1.9447 4.8860 C 0 0 0 0 0 0 1.6009 0.9158 5.3976 O 0 0 0 0 0 0 2.6778 1.8645 3.4999 C 0 0 0 0 0 0 3.3601 3.4415 2.8761 S 0 0 0 0 0 0 4.1101 3.0459 1.3357 C 0 0 0 0 0 0 5.4463 3.4710 1.0129 C 0 0 0 0 0 0 6.4428 4.2234 1.6789 C 0 0 0 0 0 0 7.6945 4.4731 1.0781 C 0 0 0 0 0 0 7.9782 3.9726 -0.2074 C 0 0 0 0 0 0 7.0084 3.2195 -0.8951 C 0 0 0 0 0 0 5.7640 2.9760 -0.2865 C 0 0 0 0 0 0 4.6447 2.2880 -0.7060 N 0 0 0 0 0 0 4.5195 1.8353 -1.5977 H 0 0 0 0 0 0 3.6495 2.3322 0.2549 C 0 0 0 0 0 0 2.3651 1.6935 -0.0004 C 0 0 0 0 0 0 1.1603 2.3787 0.2663 C 0 0 0 0 0 0 -0.0833 1.7638 0.0236 C 0 0 0 0 0 0 -0.1319 0.4556 -0.4936 C 0 0 0 0 0 0 1.0639 -0.2344 -0.7683 C 0 0 0 0 0 0 2.3061 0.3837 -0.5243 C 0 0 0 0 0 0 -0.6895 5.6625 9.9269 H 0 0 0 0 0 0 0.8630 5.3075 10.7045 H 0 0 0 0 0 0 0.7331 6.6552 9.5596 H 0 0 0 0 0 0 2.4078 3.8877 4.8813 H 0 0 0 0 0 0 1.9307 1.4854 2.8038 H 0 0 0 0 0 0 3.4780 1.1248 3.5352 H 0 0 0 0 0 0 6.2311 4.6090 2.6648 H 0 0 0 0 0 0 8.4403 5.0511 1.6066 H 0 0 0 0 0 0 8.9394 4.1670 -0.6634 H 0 0 0 0 0 0 7.2231 2.8342 -1.8804 H 0 0 0 0 0 0 1.1901 3.3836 0.6629 H 0 0 0 0 0 0 -0.9996 2.2956 0.2357 H 0 0 0 0 0 0 -1.0855 -0.0186 -0.6772 H 0 0 0 0 0 0 1.0281 -1.2403 -1.1612 H 0 0 0 0 0 0 3.2176 -0.1599 -0.7263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02718349 > -7.80105 > 0.000148811 > 1 > ZINC02718349-2574 $$$$ ZINC02718388 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -10.1308 -0.5302 2.7330 C 0 0 0 0 0 0 -11.1154 0.4467 2.4898 C 0 0 0 0 0 0 -10.7952 1.5945 1.7389 C 0 0 0 0 0 0 -9.4934 1.7689 1.2313 C 0 0 0 0 0 0 -8.5017 0.7929 1.4749 C 0 0 0 0 0 0 -8.8281 -0.3578 2.2255 C 0 0 0 0 0 0 -7.0948 0.9674 0.9283 C 0 0 0 0 0 0 -5.8925 1.0486 2.2864 S 0 0 0 0 0 0 -4.3261 1.2590 1.5144 C 0 0 0 0 0 0 -4.2158 1.3207 0.1572 N 0 0 0 0 0 0 -2.9034 1.4866 0.0982 C 0 0 0 0 0 0 -2.2884 1.4963 1.2833 N 0 0 0 0 0 0 -3.2301 1.3731 2.2528 N 0 0 0 0 0 0 -0.8781 1.7158 1.5638 C 0 0 2 0 0 0 -0.8374 2.7058 2.0205 H 0 0 0 0 0 0 -0.0130 1.6909 0.2616 C 0 0 2 0 0 0 0.4588 0.7096 0.2048 H 0 0 0 0 0 0 1.1533 2.7037 0.2964 C 0 0 0 0 0 0 1.4845 3.2883 1.3269 O 0 0 0 0 0 0 1.9231 2.9580 -1.0072 C 0 0 0 0 0 0 1.3965 2.1827 -2.2379 C 0 0 0 0 0 0 -0.1076 2.0050 -2.2204 C 0 0 0 0 0 0 -0.7771 1.8138 -1.0720 C 0 0 0 0 0 0 -2.1569 1.6580 -1.0526 N 0 0 0 0 0 0 -0.3518 0.6954 2.5740 C 0 0 0 0 0 0 -0.5861 -0.6880 2.3991 C 0 0 0 0 0 0 -0.0776 -1.6166 3.3276 C 0 0 0 0 0 0 0.6746 -1.1702 4.4306 C 0 0 0 0 0 0 0.9195 0.2040 4.6054 C 0 0 0 0 0 0 0.4075 1.1346 3.6800 C 0 0 0 0 0 0 1.6579 0.6259 5.6704 O 0 0 0 0 0 0 -9.2058 2.8755 0.5052 F 0 0 0 0 0 0 -10.3729 -1.4105 3.3115 H 0 0 0 0 0 0 -12.1147 0.3174 2.8795 H 0 0 0 0 0 0 -11.5465 2.3465 1.5491 H 0 0 0 0 0 0 -8.0740 -1.1071 2.4197 H 0 0 0 0 0 0 -7.0141 1.8742 0.3283 H 0 0 0 0 0 0 -6.8495 0.1285 0.2769 H 0 0 0 0 0 0 1.8526 4.0278 -1.2040 H 0 0 0 0 0 0 2.9798 2.7442 -0.8465 H 0 0 0 0 0 0 1.6752 2.7192 -3.1453 H 0 0 0 0 0 0 1.8631 1.1988 -2.3000 H 0 0 0 0 0 0 -0.6176 2.0379 -3.1738 H 0 0 0 0 0 0 -2.6831 1.6866 -1.9138 H 0 0 0 0 0 0 -1.1618 -1.0422 1.5562 H 0 0 0 0 0 0 -0.2640 -2.6723 3.1963 H 0 0 0 0 0 0 1.0661 -1.8818 5.1430 H 0 0 0 0 0 0 0.6014 2.1901 3.8063 H 0 0 0 0 0 0 1.7697 1.5635 5.6972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02718388 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 10.253 > 7.31975e-05 > 1 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > ZINC02718388-2575 $$$$ ZINC02718389 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.0427 1.0752 -0.4823 C 0 0 0 0 0 0 -1.2475 1.6229 -0.0014 C 0 0 0 0 0 0 -1.2750 2.9474 0.4770 C 0 0 0 0 0 0 -0.1019 3.7262 0.4750 C 0 0 0 0 0 0 1.1085 3.1819 -0.0089 C 0 0 0 0 0 0 1.1322 1.8525 -0.4846 C 0 0 0 0 0 0 2.3821 4.0106 -0.0117 C 0 0 0 0 0 0 2.9942 4.2267 -1.7073 S 0 0 0 0 0 0 4.4503 5.2024 -1.5597 C 0 0 0 0 0 0 4.8934 5.6208 -0.3405 N 0 0 0 0 0 0 5.9550 6.2901 -0.7632 C 0 0 0 0 0 0 6.1462 6.2562 -2.0842 N 0 0 0 0 0 0 5.1292 5.5532 -2.6439 N 0 0 0 0 0 0 7.1733 6.9308 -2.8626 C 0 0 1 0 0 0 6.6425 7.7211 -3.3956 H 0 0 0 0 0 0 8.2829 7.5509 -1.9521 C 0 0 1 0 0 0 9.1358 6.8720 -1.9728 H 0 0 0 0 0 0 8.8185 8.8965 -2.4906 C 0 0 0 0 0 0 8.5559 9.3020 -3.6220 O 0 0 0 0 0 0 9.7236 9.7289 -1.5716 C 0 0 0 0 0 0 9.9597 9.1252 -0.1671 C 0 0 0 0 0 0 8.7515 8.3811 0.3628 C 0 0 0 0 0 0 7.9470 7.6804 -0.4529 C 0 0 0 0 0 0 6.8345 7.0035 0.0295 N 0 0 0 0 0 0 7.7940 5.9859 -3.8924 C 0 0 0 0 0 0 8.2560 4.7035 -3.5166 C 0 0 0 0 0 0 8.8434 3.8527 -4.4727 C 0 0 0 0 0 0 8.9809 4.2806 -5.8067 C 0 0 0 0 0 0 8.5320 5.5591 -6.1853 C 0 0 0 0 0 0 7.9398 6.4094 -5.2310 C 0 0 0 0 0 0 8.6791 5.9688 -7.4767 O 0 0 0 0 0 0 -0.1459 4.9955 0.9455 F 0 0 0 0 0 0 -0.0193 0.0601 -0.8528 H 0 0 0 0 0 0 -2.1501 1.0292 -0.0003 H 0 0 0 0 0 0 -2.1961 3.3722 0.8473 H 0 0 0 0 0 0 2.0532 1.4302 -0.8602 H 0 0 0 0 0 0 2.2153 4.9920 0.4331 H 0 0 0 0 0 0 3.1436 3.5116 0.5876 H 0 0 0 0 0 0 9.2439 10.7019 -1.4644 H 0 0 0 0 0 0 10.6745 9.9088 -2.0732 H 0 0 0 0 0 0 10.2111 9.9257 0.5292 H 0 0 0 0 0 0 10.8107 8.4432 -0.1807 H 0 0 0 0 0 0 8.5666 8.4388 1.4271 H 0 0 0 0 0 0 6.6122 7.0292 1.0140 H 0 0 0 0 0 0 8.1560 4.3644 -2.4956 H 0 0 0 0 0 0 9.1889 2.8706 -4.1852 H 0 0 0 0 0 0 9.4324 3.6293 -6.5408 H 0 0 0 0 0 0 7.6022 7.3955 -5.5164 H 0 0 0 0 0 0 8.3513 6.8415 -7.6295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02718389 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 10.253 > 8.41052e-05 > 1 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > ZINC02718389-2576 $$$$ ZINC02718815 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.6284 -3.0081 -3.1840 C 0 0 0 0 0 0 6.5189 -2.1459 -2.2878 C 0 0 0 0 0 0 5.6983 -1.1887 -1.6334 O 0 0 0 0 0 0 6.2985 -0.3052 -0.7561 C 0 0 0 0 0 0 7.6884 -0.2723 -0.4815 C 0 0 0 0 0 0 8.2124 0.6715 0.4224 C 0 0 0 0 0 0 7.3573 1.5909 1.0565 C 0 0 0 0 0 0 5.9761 1.5660 0.7905 C 0 0 0 0 0 0 5.4450 0.6150 -0.1102 C 0 0 0 0 0 0 4.1381 0.5267 -0.4232 N 0 0 0 0 0 0 2.9529 1.0375 0.0811 C 0 0 0 0 0 0 1.8334 0.6022 -0.6347 N 0 0 0 0 0 0 1.9320 -0.0067 -1.4262 H 0 0 0 0 0 0 0.5691 0.9572 -0.3387 C 0 0 0 0 0 0 -0.4023 0.5477 -0.9757 O 0 0 0 0 0 0 0.4581 1.8942 0.8479 C 0 0 0 0 0 0 1.4909 2.2859 1.5017 N 0 0 0 0 0 0 2.8436 1.8345 1.1078 N 0 0 0 0 0 0 -0.9334 2.3622 1.2447 C 0 0 0 0 0 0 -1.3878 3.6051 0.4945 C 0 0 0 0 0 0 -0.9753 4.8845 0.9254 C 0 0 0 0 0 0 -1.3944 6.0349 0.2288 C 0 0 0 0 0 0 -2.2267 5.9120 -0.9000 C 0 0 0 0 0 0 -2.6392 4.6376 -1.3335 C 0 0 0 0 0 0 -2.2214 3.4858 -0.6386 C 0 0 0 0 0 0 -2.7384 7.3210 -1.7529 Cl 0 0 0 0 0 0 4.8688 -3.5267 -2.5987 H 0 0 0 0 0 0 5.1204 -2.4003 -3.9329 H 0 0 0 0 0 0 6.2171 -3.7610 -3.7085 H 0 0 0 0 0 0 7.2771 -1.6479 -2.8943 H 0 0 0 0 0 0 7.0254 -2.7784 -1.5567 H 0 0 0 0 0 0 8.3759 -0.9582 -0.9515 H 0 0 0 0 0 0 9.2730 0.6924 0.6280 H 0 0 0 0 0 0 7.7580 2.3182 1.7480 H 0 0 0 0 0 0 5.3401 2.2850 1.2856 H 0 0 0 0 0 0 4.1073 -0.1702 -1.1542 H 0 0 0 0 0 0 -1.6506 1.5546 1.0931 H 0 0 0 0 0 0 -0.9443 2.5702 2.3149 H 0 0 0 0 0 0 -0.3294 4.9865 1.7866 H 0 0 0 0 0 0 -1.0756 7.0130 0.5579 H 0 0 0 0 0 0 -3.2749 4.5450 -2.2018 H 0 0 0 0 0 0 -2.5367 2.5108 -0.9840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02718815 > 15.1055 > 0.000128488 > 1 > ZINC02718815-2577 $$$$ ZINC02718966 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.9511 2.2844 0.8567 C 0 0 0 0 0 0 9.3777 1.2728 0.0409 O 0 0 0 0 0 0 8.0055 1.2309 -0.0741 C 0 0 0 0 0 0 7.1251 2.1405 0.5591 C 0 0 0 0 0 0 5.7344 2.0216 0.3849 C 0 0 0 0 0 0 5.2033 0.9897 -0.4194 C 0 0 0 0 0 0 6.0674 0.0812 -1.0642 C 0 0 0 0 0 0 7.4662 0.2105 -0.8818 C 0 0 0 0 0 0 5.4704 -0.8880 -1.8486 O 0 0 0 0 0 0 6.3129 -1.8340 -2.4930 C 0 0 0 0 0 0 3.8862 0.8136 -0.6379 N 0 0 0 0 0 0 2.7113 1.2717 -0.0632 C 0 0 0 0 0 0 1.5709 0.7516 -0.6828 N 0 0 0 0 0 0 1.6475 0.1251 -1.4632 H 0 0 0 0 0 0 0.3124 1.0441 -0.3049 C 0 0 0 0 0 0 -0.6765 0.5612 -0.8577 O 0 0 0 0 0 0 0.2320 2.0104 0.8606 C 0 0 0 0 0 0 1.2845 2.4802 1.4258 N 0 0 0 0 0 0 2.6295 2.0936 0.9463 N 0 0 0 0 0 0 -1.1525 2.4115 1.3454 C 0 0 0 0 0 0 -1.7298 3.6047 0.5991 C 0 0 0 0 0 0 -1.3655 4.9172 0.9694 C 0 0 0 0 0 0 -1.8986 6.0216 0.2762 C 0 0 0 0 0 0 -2.7971 5.8194 -0.7886 C 0 0 0 0 0 0 -3.1620 4.5117 -1.1615 C 0 0 0 0 0 0 -2.6302 3.4058 -0.4699 C 0 0 0 0 0 0 -3.4484 7.1722 -1.6374 Cl 0 0 0 0 0 0 11.0361 2.1802 0.8499 H 0 0 0 0 0 0 9.7138 3.2810 0.4821 H 0 0 0 0 0 0 9.6186 2.1981 1.8921 H 0 0 0 0 0 0 7.4883 2.9415 1.1844 H 0 0 0 0 0 0 5.0898 2.7347 0.8769 H 0 0 0 0 0 0 8.1605 -0.4654 -1.3558 H 0 0 0 0 0 0 5.7011 -2.5353 -3.0602 H 0 0 0 0 0 0 6.9935 -1.3494 -3.1945 H 0 0 0 0 0 0 6.8905 -2.4118 -1.7699 H 0 0 0 0 0 0 3.8440 0.0820 -1.3334 H 0 0 0 0 0 0 -1.8310 1.5612 1.2667 H 0 0 0 0 0 0 -1.0993 2.6497 2.4081 H 0 0 0 0 0 0 -0.6697 5.0804 1.7808 H 0 0 0 0 0 0 -1.6168 7.0253 0.5586 H 0 0 0 0 0 0 -3.8488 4.3584 -1.9809 H 0 0 0 0 0 0 -2.9101 2.4050 -0.7689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02718966 > 17.348 > 0.000122707 > 1 > ZINC02718966-2578 $$$$ ZINC02718966 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.9383 1.5851 1.4308 C 0 0 0 0 0 0 9.3379 1.2509 0.1879 O 0 0 0 0 0 0 7.9707 1.0842 0.1504 C 0 0 0 0 0 0 7.1228 1.2075 1.2767 C 0 0 0 0 0 0 5.7355 1.0199 1.1435 C 0 0 0 0 0 0 5.1734 0.7168 -0.1147 C 0 0 0 0 0 0 6.0064 0.5749 -1.2455 C 0 0 0 0 0 0 7.4027 0.7658 -1.0989 C 0 0 0 0 0 0 5.3923 0.2496 -2.4404 O 0 0 0 0 0 0 6.2030 0.1259 -3.5993 C 0 0 0 0 0 0 3.8546 0.5170 -0.2902 N 0 0 0 0 0 0 2.7104 1.1031 0.1803 C 0 0 0 0 0 0 1.6059 0.7663 -0.4806 N 0 0 0 0 0 0 -1.3233 1.7415 -0.6247 H 0 0 0 0 0 0 0.4669 1.3338 -0.0412 C 0 0 0 0 0 0 -0.6933 1.0394 -0.6982 O 0 0 0 0 0 0 0.4929 2.2214 1.0617 C 0 0 0 0 0 0 1.6642 2.5116 1.6763 N 0 0 0 0 0 0 2.7912 1.9443 1.2224 N 0 0 0 0 0 0 -0.7566 2.8683 1.6417 C 0 0 0 0 0 0 -1.5811 3.6259 0.6123 C 0 0 0 0 0 0 -1.0007 4.6880 -0.1139 C 0 0 0 0 0 0 -1.7572 5.3827 -1.0779 C 0 0 0 0 0 0 -3.0964 5.0215 -1.3183 C 0 0 0 0 0 0 -3.6793 3.9643 -0.5937 C 0 0 0 0 0 0 -2.9252 3.2675 0.3711 C 0 0 0 0 0 0 -4.0221 5.8721 -2.4981 Cl 0 0 0 0 0 0 11.0145 1.6902 1.2937 H 0 0 0 0 0 0 9.5609 2.5342 1.8138 H 0 0 0 0 0 0 9.7759 0.8040 2.1748 H 0 0 0 0 0 0 7.5083 1.4433 2.2562 H 0 0 0 0 0 0 5.1103 1.1104 2.0194 H 0 0 0 0 0 0 8.0727 0.6709 -1.9383 H 0 0 0 0 0 0 5.5731 -0.1197 -4.4542 H 0 0 0 0 0 0 6.7180 1.0601 -3.8276 H 0 0 0 0 0 0 6.9359 -0.6746 -3.4897 H 0 0 0 0 0 0 3.6757 0.0501 -1.1657 H 0 0 0 0 0 0 -1.3570 2.0863 2.1077 H 0 0 0 0 0 0 -0.4804 3.5594 2.4397 H 0 0 0 0 0 0 0.0275 4.9739 0.0636 H 0 0 0 0 0 0 -1.3119 6.1949 -1.6343 H 0 0 0 0 0 0 -4.7087 3.6929 -0.7788 H 0 0 0 0 0 0 -3.3901 2.4624 0.9235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02718966 > -22.6136 > 0.000201546 > 1 > ZINC02718966-2579 $$$$ ZINC02718966 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.9383 1.5851 1.4308 C 0 0 0 0 0 0 9.3379 1.2509 0.1879 O 0 0 0 0 0 0 7.9707 1.0842 0.1504 C 0 0 0 0 0 0 7.1228 1.2075 1.2767 C 0 0 0 0 0 0 5.7355 1.0199 1.1435 C 0 0 0 0 0 0 5.1734 0.7168 -0.1147 C 0 0 0 0 0 0 6.0064 0.5749 -1.2455 C 0 0 0 0 0 0 7.4027 0.7658 -1.0989 C 0 0 0 0 0 0 5.3923 0.2496 -2.4404 O 0 0 0 0 0 0 6.2030 0.1259 -3.5993 C 0 0 0 0 0 0 3.8546 0.5170 -0.2902 N 0 0 0 0 0 0 2.7104 1.1031 0.1803 C 0 0 0 0 0 0 1.6059 0.7663 -0.4806 N 0 0 0 0 0 0 -1.3233 1.7415 -0.6247 H 0 0 0 0 0 0 0.4669 1.3338 -0.0412 C 0 0 0 0 0 0 -0.6933 1.0394 -0.6982 O 0 0 0 0 0 0 0.4929 2.2214 1.0617 C 0 0 0 0 0 0 1.6642 2.5116 1.6763 N 0 0 0 0 0 0 2.7912 1.9443 1.2224 N 0 0 0 0 0 0 -0.7566 2.8683 1.6417 C 0 0 0 0 0 0 -1.5811 3.6259 0.6123 C 0 0 0 0 0 0 -1.0007 4.6880 -0.1139 C 0 0 0 0 0 0 -1.7572 5.3827 -1.0779 C 0 0 0 0 0 0 -3.0964 5.0215 -1.3183 C 0 0 0 0 0 0 -3.6793 3.9643 -0.5937 C 0 0 0 0 0 0 -2.9252 3.2675 0.3711 C 0 0 0 0 0 0 -4.0221 5.8721 -2.4981 Cl 0 0 0 0 0 0 11.0145 1.6902 1.2937 H 0 0 0 0 0 0 9.5609 2.5342 1.8138 H 0 0 0 0 0 0 9.7759 0.8040 2.1748 H 0 0 0 0 0 0 7.5083 1.4433 2.2562 H 0 0 0 0 0 0 5.1103 1.1104 2.0194 H 0 0 0 0 0 0 8.0727 0.6709 -1.9383 H 0 0 0 0 0 0 5.5731 -0.1197 -4.4542 H 0 0 0 0 0 0 6.7180 1.0601 -3.8276 H 0 0 0 0 0 0 6.9359 -0.6746 -3.4897 H 0 0 0 0 0 0 3.6757 0.0501 -1.1657 H 0 0 0 0 0 0 -1.3570 2.0863 2.1077 H 0 0 0 0 0 0 -0.4804 3.5594 2.4397 H 0 0 0 0 0 0 0.0275 4.9739 0.0636 H 0 0 0 0 0 0 -1.3119 6.1949 -1.6343 H 0 0 0 0 0 0 -4.7087 3.6929 -0.7788 H 0 0 0 0 0 0 -3.3901 2.4624 0.9235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02718966 > -22.6136 > 0.000201546 > 1 > ZINC02718966-2580 $$$$ ZINC02718977 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9290 -1.7411 -0.6376 C 0 0 0 0 0 0 -0.0258 -0.6950 -0.6708 O 0 0 0 0 0 0 -0.1856 0.0827 0.4158 C 0 0 0 0 0 0 0.4556 -0.0675 1.4570 O 0 0 0 0 0 0 -1.2203 1.1420 0.2290 C 0 0 0 0 0 0 -1.9510 1.2737 -0.9761 C 0 0 0 0 0 0 -2.9199 2.2864 -1.1208 C 0 0 0 0 0 0 -3.1733 3.1894 -0.0673 C 0 0 0 0 0 0 -2.4500 3.0586 1.1384 C 0 0 0 0 0 0 -1.4823 2.0457 1.2829 C 0 0 0 0 0 0 -4.1205 4.1356 -0.2278 N 0 0 0 0 0 0 -4.1916 5.4659 0.1590 C 0 0 0 0 0 0 -5.3925 6.0776 -0.2119 N 0 0 0 0 0 0 -6.1175 5.5629 -0.6767 H 0 0 0 0 0 0 -5.6905 7.3638 0.0502 C 0 0 0 0 0 0 -6.7721 7.8636 -0.2588 O 0 0 0 0 0 0 -4.5878 8.1165 0.7730 C 0 0 0 0 0 0 -3.4973 7.5365 1.1255 N 0 0 0 0 0 0 -3.2630 6.1111 0.8078 N 0 0 0 0 0 0 -4.8214 9.5904 1.0901 C 0 0 0 0 0 0 -3.6684 10.5030 0.6844 C 0 0 0 0 0 0 -2.7681 10.9636 1.6709 C 0 0 0 0 0 0 -1.6954 11.8058 1.3208 C 0 0 0 0 0 0 -1.5151 12.1949 -0.0195 C 0 0 0 0 0 0 -2.4078 11.7387 -1.0080 C 0 0 0 0 0 0 -3.4819 10.8951 -0.6634 C 0 0 0 0 0 0 -4.5513 10.3609 -1.9116 Cl 0 0 0 0 0 0 0.6930 -2.4577 0.1503 H 0 0 0 0 0 0 0.9342 -2.2706 -1.5901 H 0 0 0 0 0 0 1.9307 -1.3471 -0.4606 H 0 0 0 0 0 0 -1.7749 0.6017 -1.8036 H 0 0 0 0 0 0 -3.4545 2.3626 -2.0565 H 0 0 0 0 0 0 -2.6273 3.7357 1.9625 H 0 0 0 0 0 0 -0.9366 1.9685 2.2131 H 0 0 0 0 0 0 -4.8038 3.8075 -0.8871 H 0 0 0 0 0 0 -5.7323 9.9525 0.6131 H 0 0 0 0 0 0 -4.9984 9.6801 2.1614 H 0 0 0 0 0 0 -2.8901 10.6623 2.7014 H 0 0 0 0 0 0 -1.0079 12.1486 2.0810 H 0 0 0 0 0 0 -0.6912 12.8388 -0.2906 H 0 0 0 0 0 0 -2.2688 12.0341 -2.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718977 > 21.664 > 0.000137635 > 1 > ZINC02718977-2581 $$$$ ZINC02718977 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9906 -1.5237 -0.6453 C 0 0 0 0 0 0 0.0144 -0.4975 -0.6754 O 0 0 0 0 0 0 -0.1661 0.2694 0.4156 C 0 0 0 0 0 0 0.4757 0.1272 1.4578 O 0 0 0 0 0 0 -1.2234 1.3065 0.2323 C 0 0 0 0 0 0 -1.9503 1.4325 -0.9756 C 0 0 0 0 0 0 -2.9414 2.4240 -1.1160 C 0 0 0 0 0 0 -3.2208 3.3132 -0.0579 C 0 0 0 0 0 0 -2.5049 3.1844 1.1522 C 0 0 0 0 0 0 -1.5144 2.1931 1.2932 C 0 0 0 0 0 0 -4.1897 4.2346 -0.2230 N 0 0 0 0 0 0 -4.3372 5.5528 0.1318 C 0 0 0 0 0 0 -5.4399 6.1274 -0.3493 N 0 0 0 0 0 0 -7.2083 7.4749 -1.0450 H 0 0 0 0 0 0 -5.6027 7.4232 -0.0220 C 0 0 0 0 0 0 -6.7290 8.0469 -0.4670 O 0 0 0 0 0 0 -4.6397 8.0907 0.7708 C 0 0 0 0 0 0 -3.5511 7.4217 1.2237 N 0 0 0 0 0 0 -3.3992 6.1307 0.8941 N 0 0 0 0 0 0 -4.7682 9.5529 1.1745 C 0 0 0 0 0 0 -3.5849 10.4069 0.7359 C 0 0 0 0 0 0 -2.5655 10.7078 1.6661 C 0 0 0 0 0 0 -1.4604 11.4927 1.2849 C 0 0 0 0 0 0 -1.3665 11.9825 -0.0311 C 0 0 0 0 0 0 -2.3774 11.6834 -0.9643 C 0 0 0 0 0 0 -3.4843 10.8975 -0.5881 C 0 0 0 0 0 0 -4.6971 10.5520 -1.7694 Cl 0 0 0 0 0 0 0.7665 -2.2502 0.1369 H 0 0 0 0 0 0 1.0102 -2.0466 -1.6013 H 0 0 0 0 0 0 1.9832 -1.1102 -0.4620 H 0 0 0 0 0 0 -1.7567 0.7722 -1.8083 H 0 0 0 0 0 0 -3.4777 2.4969 -2.0509 H 0 0 0 0 0 0 -2.7064 3.8425 1.9854 H 0 0 0 0 0 0 -0.9756 2.1178 2.2274 H 0 0 0 0 0 0 -4.8966 3.9745 -0.8870 H 0 0 0 0 0 0 -5.6882 9.9845 0.7810 H 0 0 0 0 0 0 -4.8670 9.5949 2.2591 H 0 0 0 0 0 0 -2.6223 10.3266 2.6757 H 0 0 0 0 0 0 -0.6822 11.7139 2.0015 H 0 0 0 0 0 0 -0.5182 12.5826 -0.3265 H 0 0 0 0 0 0 -2.3042 12.0550 -1.9758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718977 > -18.2841 > 7.47775e-05 > 1 > ZINC02718977-2582 $$$$ ZINC02718977 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9906 -1.5237 -0.6453 C 0 0 0 0 0 0 0.0144 -0.4975 -0.6754 O 0 0 0 0 0 0 -0.1661 0.2694 0.4156 C 0 0 0 0 0 0 0.4757 0.1272 1.4578 O 0 0 0 0 0 0 -1.2234 1.3065 0.2323 C 0 0 0 0 0 0 -1.9503 1.4325 -0.9756 C 0 0 0 0 0 0 -2.9414 2.4240 -1.1160 C 0 0 0 0 0 0 -3.2208 3.3132 -0.0579 C 0 0 0 0 0 0 -2.5049 3.1844 1.1522 C 0 0 0 0 0 0 -1.5144 2.1931 1.2932 C 0 0 0 0 0 0 -4.1897 4.2346 -0.2230 N 0 0 0 0 0 0 -4.3372 5.5528 0.1318 C 0 0 0 0 0 0 -5.4399 6.1274 -0.3493 N 0 0 0 0 0 0 -7.2083 7.4749 -1.0450 H 0 0 0 0 0 0 -5.6027 7.4232 -0.0220 C 0 0 0 0 0 0 -6.7290 8.0469 -0.4670 O 0 0 0 0 0 0 -4.6397 8.0907 0.7708 C 0 0 0 0 0 0 -3.5511 7.4217 1.2237 N 0 0 0 0 0 0 -3.3992 6.1307 0.8941 N 0 0 0 0 0 0 -4.7682 9.5529 1.1745 C 0 0 0 0 0 0 -3.5849 10.4069 0.7359 C 0 0 0 0 0 0 -2.5655 10.7078 1.6661 C 0 0 0 0 0 0 -1.4604 11.4927 1.2849 C 0 0 0 0 0 0 -1.3665 11.9825 -0.0311 C 0 0 0 0 0 0 -2.3774 11.6834 -0.9643 C 0 0 0 0 0 0 -3.4843 10.8975 -0.5881 C 0 0 0 0 0 0 -4.6971 10.5520 -1.7694 Cl 0 0 0 0 0 0 0.7665 -2.2502 0.1369 H 0 0 0 0 0 0 1.0102 -2.0466 -1.6013 H 0 0 0 0 0 0 1.9832 -1.1102 -0.4620 H 0 0 0 0 0 0 -1.7567 0.7722 -1.8083 H 0 0 0 0 0 0 -3.4777 2.4969 -2.0509 H 0 0 0 0 0 0 -2.7064 3.8425 1.9854 H 0 0 0 0 0 0 -0.9756 2.1178 2.2274 H 0 0 0 0 0 0 -4.8966 3.9745 -0.8870 H 0 0 0 0 0 0 -5.6882 9.9845 0.7810 H 0 0 0 0 0 0 -4.8670 9.5949 2.2591 H 0 0 0 0 0 0 -2.6223 10.3266 2.6757 H 0 0 0 0 0 0 -0.6822 11.7139 2.0015 H 0 0 0 0 0 0 -0.5182 12.5826 -0.3265 H 0 0 0 0 0 0 -2.3042 12.0550 -1.9758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718977 > -18.2841 > 7.47775e-05 > 1 > ZINC02718977-2583 $$$$ ZINC02718998 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3609 3.0147 1.0212 C 0 0 0 0 0 0 -0.4813 2.6561 2.1073 O 0 0 0 0 0 0 -1.5832 1.8722 1.8437 C 0 0 0 0 0 0 -1.9268 1.3877 0.5591 C 0 0 0 0 0 0 -3.0733 0.5919 0.3829 C 0 0 0 0 0 0 -3.8953 0.2733 1.4858 C 0 0 0 0 0 0 -3.5615 0.7407 2.7735 C 0 0 0 0 0 0 -2.4047 1.5413 2.9393 C 0 0 0 0 0 0 -4.4061 0.3699 3.8032 O 0 0 0 0 0 0 -4.1100 0.8439 5.1098 C 0 0 0 0 0 0 -5.0044 -0.4855 1.3983 N 0 0 0 0 0 0 -5.8196 -0.9437 0.3755 C 0 0 0 0 0 0 -6.8910 -1.7090 0.8441 N 0 0 0 0 0 0 -7.0123 -1.8827 1.8250 H 0 0 0 0 0 0 -7.8233 -2.2629 0.0470 C 0 0 0 0 0 0 -8.7748 -2.9038 0.4932 O 0 0 0 0 0 0 -7.5985 -2.0062 -1.4323 C 0 0 0 0 0 0 -6.6174 -1.2895 -1.8495 N 0 0 0 0 0 0 -5.6490 -0.7076 -0.8953 N 0 0 0 0 0 0 -8.5920 -2.6138 -2.4181 C 0 0 0 0 0 0 -7.9401 -3.3381 -3.5917 C 0 0 0 0 0 0 -7.8728 -2.7000 -4.8503 C 0 0 0 0 0 0 -7.2749 -3.3481 -5.9481 C 0 0 0 0 0 0 -6.7399 -4.6408 -5.7955 C 0 0 0 0 0 0 -6.8025 -5.2822 -4.5438 C 0 0 0 0 0 0 -7.3986 -4.6379 -3.4422 C 0 0 0 0 0 0 -7.4529 -5.4656 -1.9260 Cl 0 0 0 0 0 0 0.8024 2.1347 0.5515 H 0 0 0 0 0 0 1.1776 3.6358 1.3890 H 0 0 0 0 0 0 -0.1801 3.5927 0.2708 H 0 0 0 0 0 0 -1.3287 1.6094 -0.3112 H 0 0 0 0 0 0 -3.3050 0.2329 -0.6089 H 0 0 0 0 0 0 -2.1164 1.9201 3.9072 H 0 0 0 0 0 0 -3.1417 0.4800 5.4563 H 0 0 0 0 0 0 -4.1223 1.9340 5.1513 H 0 0 0 0 0 0 -4.8659 0.4802 5.8059 H 0 0 0 0 0 0 -5.2915 -0.6217 2.3573 H 0 0 0 0 0 0 -9.2641 -3.3092 -1.9151 H 0 0 0 0 0 0 -9.2283 -1.8121 -2.7915 H 0 0 0 0 0 0 -8.2706 -1.7032 -4.9763 H 0 0 0 0 0 0 -7.2228 -2.8505 -6.9060 H 0 0 0 0 0 0 -6.2786 -5.1389 -6.6358 H 0 0 0 0 0 0 -6.3900 -6.2732 -4.4245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718998 > 14.1202 > 0.000107477 > 1 > ZINC02718998-2584 $$$$ ZINC02718998 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2216 3.0024 0.8648 C 0 0 0 0 0 0 -0.6499 2.6992 1.9445 O 0 0 0 0 0 0 -1.6544 1.7807 1.7306 C 0 0 0 0 0 0 -1.8638 1.1008 0.5073 C 0 0 0 0 0 0 -2.9174 0.1781 0.3803 C 0 0 0 0 0 0 -3.7823 -0.0721 1.4667 C 0 0 0 0 0 0 -3.5781 0.5856 2.6990 C 0 0 0 0 0 0 -2.5129 1.5128 2.8149 C 0 0 0 0 0 0 -4.4449 0.2714 3.7293 O 0 0 0 0 0 0 -4.2823 0.9433 4.9696 C 0 0 0 0 0 0 -4.7965 -0.9536 1.3995 N 0 0 0 0 0 0 -5.7254 -1.2989 0.4540 C 0 0 0 0 0 0 -6.7211 -2.0577 0.9126 N 0 0 0 0 0 0 -8.5514 -3.4314 1.3228 H 0 0 0 0 0 0 -7.6448 -2.4101 -0.0003 C 0 0 0 0 0 0 -8.6930 -3.1676 0.4275 O 0 0 0 0 0 0 -7.5259 -1.9843 -1.3441 C 0 0 0 0 0 0 -6.4851 -1.2005 -1.7187 N 0 0 0 0 0 0 -5.5706 -0.8542 -0.8008 N 0 0 0 0 0 0 -8.5395 -2.3468 -2.4205 C 0 0 0 0 0 0 -7.9225 -3.0638 -3.6151 C 0 0 0 0 0 0 -7.6226 -2.3300 -4.7841 C 0 0 0 0 0 0 -7.0499 -2.9691 -5.9006 C 0 0 0 0 0 0 -6.7724 -4.3480 -5.8556 C 0 0 0 0 0 0 -7.0657 -5.0847 -4.6921 C 0 0 0 0 0 0 -7.6376 -4.4497 -3.5723 C 0 0 0 0 0 0 -7.9756 -5.3936 -2.1651 Cl 0 0 0 0 0 0 0.7757 2.1207 0.5401 H 0 0 0 0 0 0 0.9486 3.7474 1.1877 H 0 0 0 0 0 0 -0.3236 3.4200 0.0172 H 0 0 0 0 0 0 -1.2311 1.2651 -0.3510 H 0 0 0 0 0 0 -3.0507 -0.3345 -0.5610 H 0 0 0 0 0 0 -2.3255 2.0395 3.7370 H 0 0 0 0 0 0 -3.3095 0.7294 5.4145 H 0 0 0 0 0 0 -4.4003 2.0220 4.8576 H 0 0 0 0 0 0 -5.0456 0.5998 5.6676 H 0 0 0 0 0 0 -5.1173 -1.1964 2.3229 H 0 0 0 0 0 0 -9.3403 -2.9601 -2.0080 H 0 0 0 0 0 0 -9.0192 -1.4267 -2.7540 H 0 0 0 0 0 0 -7.8215 -1.2686 -4.8245 H 0 0 0 0 0 0 -6.8193 -2.3993 -6.7896 H 0 0 0 0 0 0 -6.3307 -4.8400 -6.7100 H 0 0 0 0 0 0 -6.8492 -6.1421 -4.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718998 > -26.1658 > 9.57569e-05 > 1 > ZINC02718998-2585 $$$$ ZINC02718998 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2216 3.0024 0.8648 C 0 0 0 0 0 0 -0.6499 2.6992 1.9445 O 0 0 0 0 0 0 -1.6544 1.7807 1.7306 C 0 0 0 0 0 0 -1.8638 1.1008 0.5073 C 0 0 0 0 0 0 -2.9174 0.1781 0.3803 C 0 0 0 0 0 0 -3.7823 -0.0721 1.4667 C 0 0 0 0 0 0 -3.5781 0.5856 2.6990 C 0 0 0 0 0 0 -2.5129 1.5128 2.8149 C 0 0 0 0 0 0 -4.4449 0.2714 3.7293 O 0 0 0 0 0 0 -4.2823 0.9433 4.9696 C 0 0 0 0 0 0 -4.7965 -0.9536 1.3995 N 0 0 0 0 0 0 -5.7254 -1.2989 0.4540 C 0 0 0 0 0 0 -6.7211 -2.0577 0.9126 N 0 0 0 0 0 0 -8.5514 -3.4314 1.3228 H 0 0 0 0 0 0 -7.6448 -2.4101 -0.0003 C 0 0 0 0 0 0 -8.6930 -3.1676 0.4275 O 0 0 0 0 0 0 -7.5259 -1.9843 -1.3441 C 0 0 0 0 0 0 -6.4851 -1.2005 -1.7187 N 0 0 0 0 0 0 -5.5706 -0.8542 -0.8008 N 0 0 0 0 0 0 -8.5395 -2.3468 -2.4205 C 0 0 0 0 0 0 -7.9225 -3.0638 -3.6151 C 0 0 0 0 0 0 -7.6226 -2.3300 -4.7841 C 0 0 0 0 0 0 -7.0499 -2.9691 -5.9006 C 0 0 0 0 0 0 -6.7724 -4.3480 -5.8556 C 0 0 0 0 0 0 -7.0657 -5.0847 -4.6921 C 0 0 0 0 0 0 -7.6376 -4.4497 -3.5723 C 0 0 0 0 0 0 -7.9756 -5.3936 -2.1651 Cl 0 0 0 0 0 0 0.7757 2.1207 0.5401 H 0 0 0 0 0 0 0.9486 3.7474 1.1877 H 0 0 0 0 0 0 -0.3236 3.4200 0.0172 H 0 0 0 0 0 0 -1.2311 1.2651 -0.3510 H 0 0 0 0 0 0 -3.0507 -0.3345 -0.5610 H 0 0 0 0 0 0 -2.3255 2.0395 3.7370 H 0 0 0 0 0 0 -3.3095 0.7294 5.4145 H 0 0 0 0 0 0 -4.4003 2.0220 4.8576 H 0 0 0 0 0 0 -5.0456 0.5998 5.6676 H 0 0 0 0 0 0 -5.1173 -1.1964 2.3229 H 0 0 0 0 0 0 -9.3403 -2.9601 -2.0080 H 0 0 0 0 0 0 -9.0192 -1.4267 -2.7540 H 0 0 0 0 0 0 -7.8215 -1.2686 -4.8245 H 0 0 0 0 0 0 -6.8193 -2.3993 -6.7896 H 0 0 0 0 0 0 -6.3307 -4.8400 -6.7100 H 0 0 0 0 0 0 -6.8492 -6.1421 -4.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC02718998 > -26.1658 > 9.57569e-05 > 1 > ZINC02718998-2586 $$$$ ZINC02719674 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2581 4.4009 7.6118 C 0 0 0 0 0 0 -3.5921 3.1469 7.6135 O 0 0 0 0 0 0 -3.0211 2.7117 6.4380 C 0 0 0 0 0 0 -2.3567 1.4710 6.4722 C 0 0 0 0 0 0 -1.7427 0.9446 5.3199 C 0 0 0 0 0 0 -1.7792 1.6629 4.1017 C 0 0 0 0 0 0 -2.4529 2.9013 4.0613 C 0 0 0 0 0 0 -3.0657 3.4254 5.2159 C 0 0 0 0 0 0 -1.2017 1.1995 2.8883 N 0 0 0 0 0 0 -0.2922 0.2295 2.6789 C 0 0 0 0 0 0 0.2165 -0.4494 3.5666 O 0 0 0 0 0 0 0.1292 -0.0293 1.2317 C 0 0 0 0 0 0 -0.4382 1.2163 0.0295 S 0 0 0 0 0 0 0.2673 0.5529 -1.5229 C 0 0 0 0 0 0 0.9719 -0.5387 -1.6013 N 0 0 0 0 0 0 1.4567 -0.9481 -2.8384 C 0 0 0 0 0 0 1.2050 -0.2368 -3.9322 C 0 0 0 0 0 0 0.4245 0.9943 -3.9285 C 0 0 0 0 0 0 0.1889 1.6554 -4.9441 O 0 0 0 0 0 0 -0.0254 1.3478 -2.6794 N 0 0 0 0 0 0 -0.7987 2.5427 -2.5728 C 0 0 0 0 0 0 -2.2034 2.4943 -2.7221 C 0 0 0 0 0 0 -2.9662 3.6716 -2.5990 C 0 0 0 0 0 0 -2.3309 4.8992 -2.3289 C 0 0 0 0 0 0 -0.9309 4.9522 -2.1850 C 0 0 0 0 0 0 -0.1640 3.7775 -2.3075 C 0 0 0 0 0 0 1.8690 -0.8572 -5.4186 S 0 0 0 0 0 0 2.6229 -2.2844 -4.5712 C 0 0 0 0 0 0 2.2868 -2.1959 -3.0541 C 0 0 0 0 0 0 -4.6453 4.6035 8.6103 H 0 0 0 0 0 0 -3.5782 5.2131 7.3510 H 0 0 0 0 0 0 -5.1046 4.4016 6.9239 H 0 0 0 0 0 0 -2.3191 0.9136 7.3966 H 0 0 0 0 0 0 -1.2569 -0.0159 5.3991 H 0 0 0 0 0 0 -2.5029 3.4679 3.1430 H 0 0 0 0 0 0 -3.5650 4.3785 5.1372 H 0 0 0 0 0 0 -1.4725 1.7001 2.0553 H 0 0 0 0 0 0 -0.2471 -1.0088 0.9355 H 0 0 0 0 0 0 1.2178 -0.0843 1.1958 H 0 0 0 0 0 0 -2.6985 1.5580 -2.9368 H 0 0 0 0 0 0 -4.0392 3.6341 -2.7192 H 0 0 0 0 0 0 -2.9171 5.8027 -2.2413 H 0 0 0 0 0 0 -0.4439 5.8961 -1.9874 H 0 0 0 0 0 0 0.9103 3.8287 -2.2021 H 0 0 0 0 0 0 3.7010 -2.2717 -4.7337 H 0 0 0 0 0 0 2.2358 -3.2073 -5.0042 H 0 0 0 0 0 0 3.1960 -2.1401 -2.4546 H 0 0 0 0 0 0 1.7251 -3.0711 -2.7263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02719674 > 41.0448 > 5.82582e-05 > 1 > ZINC02719674-2587 $$$$ ZINC02720110 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.2400 -6.1055 0.8376 C 0 0 0 0 0 0 4.1650 -6.9918 0.3529 N 0 0 0 0 0 0 4.3162 -8.3429 0.4831 C 0 0 0 0 0 0 5.2831 -8.9192 0.9856 O 0 0 0 0 0 0 3.1909 -9.1061 -0.0421 C 0 0 0 0 0 0 2.1057 -8.5286 -0.6005 C 0 0 0 0 0 0 1.2076 -9.5687 -1.0038 C 0 0 0 0 0 0 -0.0583 -9.6300 -1.6274 C 0 0 0 0 0 0 -0.6802 -10.8697 -1.8859 C 0 0 0 0 0 0 -0.0455 -12.0748 -1.5245 C 0 0 0 0 0 0 1.2169 -12.0467 -0.9015 C 0 0 0 0 0 0 1.8339 -10.8097 -0.6455 C 0 0 0 0 0 0 3.0485 -10.4780 -0.0584 N 0 0 0 0 0 0 3.7566 -11.0936 0.3137 H 0 0 0 0 0 0 1.9929 -7.1382 -0.7093 N 0 0 0 0 0 0 2.9850 -6.4193 -0.2486 C 0 0 0 0 0 0 3.0013 -4.5897 -0.2997 S 0 0 0 0 0 0 1.4230 -4.2517 -1.1441 C 0 0 0 0 0 0 1.1217 -2.7679 -1.3472 C 0 0 0 0 0 0 0.4597 -2.4285 -2.3239 O 0 0 0 0 0 0 1.5846 -1.9237 -0.4064 N 0 0 0 0 0 0 1.4681 -0.5095 -0.3111 C 0 0 0 0 0 0 1.0599 0.3262 -1.3774 C 0 0 0 0 0 0 0.9872 1.7207 -1.1986 C 0 0 0 0 0 0 1.3214 2.3127 0.0340 C 0 0 0 0 0 0 1.7383 1.4771 1.0983 C 0 0 0 0 0 0 1.8125 0.0818 0.9223 C 0 0 0 0 0 0 1.2201 3.6839 0.1160 O 0 0 0 0 0 0 1.5389 4.3077 1.3511 C 0 0 0 0 0 0 4.8748 -5.4448 1.6246 H 0 0 0 0 0 0 6.0903 -6.6412 1.2626 H 0 0 0 0 0 0 5.6420 -5.5003 0.0241 H 0 0 0 0 0 0 -0.5458 -8.7082 -1.9061 H 0 0 0 0 0 0 -1.6493 -10.8955 -2.3648 H 0 0 0 0 0 0 -0.5288 -13.0207 -1.7265 H 0 0 0 0 0 0 1.7048 -12.9686 -0.6245 H 0 0 0 0 0 0 0.6049 -4.6942 -0.5752 H 0 0 0 0 0 0 1.4332 -4.7424 -2.1184 H 0 0 0 0 0 0 2.0762 -2.3716 0.3505 H 0 0 0 0 0 0 0.8025 -0.0718 -2.3470 H 0 0 0 0 0 0 0.6719 2.3464 -2.0206 H 0 0 0 0 0 0 2.0075 1.8827 2.0611 H 0 0 0 0 0 0 2.1337 -0.5296 1.7526 H 0 0 0 0 0 0 0.8843 3.9629 2.1526 H 0 0 0 0 0 0 2.5784 4.1306 1.6304 H 0 0 0 0 0 0 1.4028 5.3848 1.2553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02720110 > -1.41964 > 0.000119785 > 1 > ZINC02720110-2588 $$$$ ZINC02720114 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.1004 5.8057 1.0756 C 0 0 0 0 0 0 1.3030 4.3007 1.2590 C 0 0 0 0 0 0 1.0713 3.6639 0.0112 O 0 0 0 0 0 0 1.1907 2.2931 -0.0573 C 0 0 0 0 0 0 0.9427 1.6935 -1.3064 C 0 0 0 0 0 0 1.0399 0.2991 -1.4745 C 0 0 0 0 0 0 1.3859 -0.5288 -0.3805 C 0 0 0 0 0 0 1.6441 0.0701 0.8701 C 0 0 0 0 0 0 1.5457 1.4652 1.0351 C 0 0 0 0 0 0 1.5218 -1.9421 -0.4623 N 0 0 0 0 0 0 1.1292 -2.7938 -1.4279 C 0 0 0 0 0 0 0.5255 -2.4648 -2.4452 O 0 0 0 0 0 0 1.4312 -4.2738 -1.2000 C 0 0 0 0 0 0 2.9567 -4.5931 -0.2570 S 0 0 0 0 0 0 2.9548 -6.4226 -0.1991 C 0 0 0 0 0 0 2.0007 -7.1529 -0.7180 N 0 0 0 0 0 0 2.1198 -8.5417 -0.5964 C 0 0 0 0 0 0 1.2590 -9.5922 -1.0508 C 0 0 0 0 0 0 0.0353 -9.6683 -1.7522 C 0 0 0 0 0 0 -0.5571 -10.9151 -2.0438 C 0 0 0 0 0 0 0.0652 -12.1125 -1.6382 C 0 0 0 0 0 0 1.2858 -12.0695 -0.9374 C 0 0 0 0 0 0 1.8735 -10.8256 -0.6485 C 0 0 0 0 0 0 3.0456 -10.4797 0.0121 N 0 0 0 0 0 0 3.7349 -11.0868 0.4306 H 0 0 0 0 0 0 3.1734 -9.1064 0.0314 C 0 0 0 0 0 0 4.2561 -8.3301 0.6229 C 0 0 0 0 0 0 5.1951 -8.8949 1.1875 O 0 0 0 0 0 0 4.1003 -6.9810 0.4777 N 0 0 0 0 0 0 5.1341 -6.0823 1.0251 C 0 0 0 0 0 0 1.7913 6.2039 0.3322 H 0 0 0 0 0 0 0.0862 6.0241 0.7407 H 0 0 0 0 0 0 1.2680 6.3401 2.0107 H 0 0 0 0 0 0 0.6084 3.9264 2.0127 H 0 0 0 0 0 0 2.3203 4.1068 1.6025 H 0 0 0 0 0 0 0.6754 2.3134 -2.1495 H 0 0 0 0 0 0 0.8496 -0.1047 -2.4571 H 0 0 0 0 0 0 1.9167 -0.5352 1.7220 H 0 0 0 0 0 0 1.7482 1.8765 2.0117 H 0 0 0 0 0 0 1.9683 -2.3825 0.3263 H 0 0 0 0 0 0 0.5833 -4.7222 -0.6816 H 0 0 0 0 0 0 1.5073 -4.7679 -2.1696 H 0 0 0 0 0 0 -0.4426 -8.7525 -2.0649 H 0 0 0 0 0 0 -1.4939 -10.9523 -2.5825 H 0 0 0 0 0 0 -0.3952 -13.0639 -1.8660 H 0 0 0 0 0 0 1.7642 -12.9856 -0.6263 H 0 0 0 0 0 0 4.7138 -5.4224 1.7847 H 0 0 0 0 0 0 5.9612 -6.6081 1.5048 H 0 0 0 0 0 0 5.5805 -5.4762 0.2358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02720114 > -3.13733 > 0.000107265 > 1 > ZINC02720114-2589 $$$$ ZINC02720119 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.4418 1.3058 1.7723 C 0 0 0 0 0 0 -6.7176 2.5174 0.9773 N 0 0 0 0 0 0 -7.9047 3.1680 1.1581 C 0 0 0 0 0 0 -8.7976 2.8431 1.9435 O 0 0 0 0 0 0 -8.0568 4.3443 0.3109 C 0 0 0 0 0 0 -7.1123 4.7484 -0.5652 C 0 0 0 0 0 0 -7.5920 5.9267 -1.2228 C 0 0 0 0 0 0 -7.1009 6.8065 -2.2128 C 0 0 0 0 0 0 -7.8646 7.9114 -2.6445 C 0 0 0 0 0 0 -9.1375 8.1577 -2.0924 C 0 0 0 0 0 0 -9.6547 7.2985 -1.1039 C 0 0 0 0 0 0 -8.8912 6.1983 -0.6760 C 0 0 0 0 0 0 -9.1356 5.2024 0.2611 N 0 0 0 0 0 0 -9.9503 5.0710 0.8423 H 0 0 0 0 0 0 -5.9087 4.0507 -0.7148 N 0 0 0 0 0 0 -5.7364 2.9877 0.0295 C 0 0 0 0 0 0 -4.2233 1.9606 -0.0292 S 0 0 0 0 0 0 -3.2646 2.8244 -1.3142 C 0 0 0 0 0 0 -1.8931 2.2105 -1.5871 C 0 0 0 0 0 0 -1.4481 2.2356 -2.7316 O 0 0 0 0 0 0 -1.2500 1.6908 -0.5281 N 0 0 0 0 0 0 0.0110 1.0469 -0.4317 C 0 0 0 0 0 0 0.9434 0.9512 -1.4908 C 0 0 0 0 0 0 2.1727 0.2955 -1.2977 C 0 0 0 0 0 0 2.4915 -0.2726 -0.0418 C 0 0 0 0 0 0 1.5596 -0.1682 1.0088 C 0 0 0 0 0 0 0.3175 0.4892 0.8285 C 0 0 0 0 0 0 -0.6349 0.6258 1.8209 O 0 0 0 0 0 0 -0.3606 0.0604 3.0949 C 0 0 0 0 0 0 3.6697 -0.9312 0.2347 O 0 0 0 0 0 0 4.6272 -1.0578 -0.8067 C 0 0 0 0 0 0 -5.5571 1.4420 2.3953 H 0 0 0 0 0 0 -7.2514 1.0344 2.4515 H 0 0 0 0 0 0 -6.2894 0.4417 1.1245 H 0 0 0 0 0 0 -6.1266 6.6190 -2.6375 H 0 0 0 0 0 0 -7.4712 8.5729 -3.4039 H 0 0 0 0 0 0 -9.7165 9.0065 -2.4291 H 0 0 0 0 0 0 -10.6295 7.4852 -0.6802 H 0 0 0 0 0 0 -3.1232 3.8655 -1.0231 H 0 0 0 0 0 0 -3.8400 2.8283 -2.2409 H 0 0 0 0 0 0 -1.7559 1.7087 0.3459 H 0 0 0 0 0 0 0.7442 1.3740 -2.4631 H 0 0 0 0 0 0 2.8537 0.2446 -2.1332 H 0 0 0 0 0 0 1.8306 -0.6085 1.9554 H 0 0 0 0 0 0 -0.2223 -1.0198 3.0309 H 0 0 0 0 0 0 0.5220 0.5120 3.5502 H 0 0 0 0 0 0 -1.2042 0.2448 3.7600 H 0 0 0 0 0 0 4.9735 -0.0822 -1.1507 H 0 0 0 0 0 0 5.4947 -1.6020 -0.4336 H 0 0 0 0 0 0 4.2255 -1.6183 -1.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02720119 > -6.07514 > 0.00014301 > 1 > ZINC02720119-2590 $$$$ ZINC02720588 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.3378 9.2847 -1.5867 C 0 0 0 0 0 0 2.4130 10.1612 -0.8434 N 0 0 0 0 0 0 2.5183 11.5139 -1.0001 C 0 0 0 0 0 0 3.3258 12.0994 -1.7244 O 0 0 0 0 0 0 1.5544 12.2667 -0.2071 C 0 0 0 0 0 0 0.6465 11.6791 0.6013 C 0 0 0 0 0 0 -0.1295 12.7111 1.2209 C 0 0 0 0 0 0 -1.2004 12.7607 2.1407 C 0 0 0 0 0 0 -1.7464 13.9948 2.5522 C 0 0 0 0 0 0 -1.2300 15.2059 2.0498 C 0 0 0 0 0 0 -0.1626 15.1893 1.1317 C 0 0 0 0 0 0 0.3794 13.9579 0.7238 C 0 0 0 0 0 0 1.4114 13.6374 -0.1491 N 0 0 0 0 0 0 2.0002 14.2594 -0.6832 H 0 0 0 0 0 0 0.5739 10.2876 0.7280 N 0 0 0 0 0 0 1.4245 9.5778 0.0309 C 0 0 0 0 0 0 1.4664 7.7483 0.0685 S 0 0 0 0 0 0 0.1481 7.3955 1.2745 C 0 0 0 0 0 0 -0.0807 5.9079 1.5339 C 0 0 0 0 0 0 -0.4107 5.5465 2.6603 O 0 0 0 0 0 0 0.0920 5.0811 0.4863 N 0 0 0 0 0 0 -0.0460 3.6673 0.4112 C 0 0 0 0 0 0 -0.7523 2.8926 1.3613 C 0 0 0 0 0 0 -0.8541 1.4984 1.2006 C 0 0 0 0 0 0 -0.2620 0.8638 0.0927 C 0 0 0 0 0 0 0.4392 1.6254 -0.8735 C 0 0 0 0 0 0 0.5343 3.0209 -0.7015 C 0 0 0 0 0 0 1.0455 1.0936 -1.9907 O 0 0 0 0 0 0 0.9769 -0.3116 -2.1848 C 0 0 0 0 0 0 2.7912 8.6233 -2.2597 H 0 0 0 0 0 0 4.0502 9.8282 -2.2094 H 0 0 0 0 0 0 3.9354 8.6803 -0.9032 H 0 0 0 0 0 0 -1.5967 11.8343 2.5275 H 0 0 0 0 0 0 -2.5656 14.0116 3.2577 H 0 0 0 0 0 0 -1.6539 16.1474 2.3706 H 0 0 0 0 0 0 0.2346 16.1158 0.7462 H 0 0 0 0 0 0 -0.7884 7.8329 0.9275 H 0 0 0 0 0 0 0.3951 7.8824 2.2189 H 0 0 0 0 0 0 0.4306 5.5301 -0.3503 H 0 0 0 0 0 0 -1.2305 3.3427 2.2184 H 0 0 0 0 0 0 -1.3923 0.9140 1.9325 H 0 0 0 0 0 0 -0.3633 -0.2072 0.0066 H 0 0 0 0 0 0 1.0718 3.5921 -1.4439 H 0 0 0 0 0 0 1.4527 -0.8512 -1.3648 H 0 0 0 0 0 0 -0.0549 -0.6496 -2.2904 H 0 0 0 0 0 0 1.5046 -0.5744 -3.1016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02720588 > 3.16142 > 0.000129382 > 1 > ZINC02720588-2591 $$$$ ZINC02720589 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.2002 4.9109 -3.0405 C 0 0 0 0 0 0 0.2598 4.3046 -4.0837 C 0 0 0 0 0 0 -0.0783 2.9925 -3.6607 O 0 0 0 0 0 0 -0.9507 2.2536 -4.4368 C 0 0 0 0 0 0 -1.5002 2.7056 -5.6624 C 0 0 0 0 0 0 -2.3810 1.8861 -6.3933 C 0 0 0 0 0 0 -2.7198 0.6091 -5.9111 C 0 0 0 0 0 0 -2.1802 0.1491 -4.6959 C 0 0 0 0 0 0 -1.2986 0.9717 -3.9550 C 0 0 0 0 0 0 -0.6973 0.6002 -2.7254 N 0 0 0 0 0 0 -0.9143 -0.4522 -1.9199 C 0 0 0 0 0 0 -1.7112 -1.3571 -2.1534 O 0 0 0 0 0 0 -0.0826 -0.5126 -0.6391 C 0 0 0 0 0 0 0.4950 1.1084 -0.0372 S 0 0 0 0 0 0 1.4693 0.6148 1.4303 C 0 0 0 0 0 0 1.6144 -0.6301 1.8077 N 0 0 0 0 0 0 2.3899 -0.8665 2.9481 C 0 0 0 0 0 0 2.7298 -2.0938 3.6033 C 0 0 0 0 0 0 2.4526 -3.4635 3.3978 C 0 0 0 0 0 0 2.9680 -4.4464 4.2688 C 0 0 0 0 0 0 3.7726 -4.0765 5.3650 C 0 0 0 0 0 0 4.0666 -2.7191 5.5965 C 0 0 0 0 0 0 3.5515 -1.7421 4.7266 C 0 0 0 0 0 0 3.6702 -0.3582 4.7047 N 0 0 0 0 0 0 4.1739 0.2407 5.3422 H 0 0 0 0 0 0 2.9662 0.1458 3.6308 C 0 0 0 0 0 0 2.8305 1.5446 3.2441 C 0 0 0 0 0 0 3.3791 2.4316 3.9013 O 0 0 0 0 0 0 2.0652 1.7285 2.1281 N 0 0 0 0 0 0 1.8483 3.1009 1.6319 C 0 0 0 0 0 0 0.7212 4.9560 -2.0622 H 0 0 0 0 0 0 2.1095 4.3175 -2.9423 H 0 0 0 0 0 0 1.4899 5.9243 -3.3187 H 0 0 0 0 0 0 0.7560 4.2766 -5.0550 H 0 0 0 0 0 0 -0.6365 4.9207 -4.1727 H 0 0 0 0 0 0 -1.2613 3.6773 -6.0657 H 0 0 0 0 0 0 -2.7963 2.2370 -7.3271 H 0 0 0 0 0 0 -3.3936 -0.0219 -6.4727 H 0 0 0 0 0 0 -2.4556 -0.8379 -4.3571 H 0 0 0 0 0 0 -0.0389 1.2855 -2.3828 H 0 0 0 0 0 0 -0.6768 -0.9882 0.1422 H 0 0 0 0 0 0 0.7774 -1.1573 -0.8214 H 0 0 0 0 0 0 1.8359 -3.7487 2.5592 H 0 0 0 0 0 0 2.7439 -5.4897 4.0946 H 0 0 0 0 0 0 4.1634 -4.8361 6.0279 H 0 0 0 0 0 0 4.6824 -2.4338 6.4356 H 0 0 0 0 0 0 0.7869 3.3517 1.6328 H 0 0 0 0 0 0 2.3398 3.8666 2.2342 H 0 0 0 0 0 0 2.2386 3.2157 0.6199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02720589 > -8.66787 > 0.000132208 > 1 > ZINC02720589-2592 $$$$ ZINC02720603 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3705 3.2491 1.2246 C 0 0 0 0 0 0 2.9638 3.1585 0.7897 N 0 0 0 0 0 0 2.3084 1.9677 0.9229 C 0 0 0 0 0 0 2.7800 0.9289 1.3895 O 0 0 0 0 0 0 0.9304 2.0076 0.4493 C 0 0 0 0 0 0 0.3613 3.1171 -0.0686 C 0 0 0 0 0 0 -0.9877 2.7975 -0.4277 C 0 0 0 0 0 0 -2.0768 3.4925 -0.9989 C 0 0 0 0 0 0 -3.3113 2.8476 -1.2231 C 0 0 0 0 0 0 -3.4802 1.4915 -0.8793 C 0 0 0 0 0 0 -2.4132 0.7715 -0.3085 C 0 0 0 0 0 0 -1.1842 1.4170 -0.0864 C 0 0 0 0 0 0 0.0184 0.9728 0.4484 N 0 0 0 0 0 0 0.2514 0.0541 0.7958 H 0 0 0 0 0 0 1.0717 4.3171 -0.1825 N 0 0 0 0 0 0 2.3131 4.3195 0.2324 C 0 0 0 0 0 0 3.3853 5.8016 0.1671 S 0 0 0 0 0 0 2.2642 7.0067 -0.6135 C 0 0 0 0 0 0 2.8709 8.3940 -0.8175 C 0 0 0 0 0 0 2.4755 9.0798 -1.7559 O 0 0 0 0 0 0 3.7915 8.7907 0.0811 N 0 0 0 0 0 0 4.5209 10.0087 0.1601 C 0 0 0 0 0 0 5.1882 10.2802 1.3746 C 0 0 0 0 0 0 5.9436 11.4590 1.5281 C 0 0 0 0 0 0 6.0450 12.3750 0.4655 C 0 0 0 0 0 0 5.3931 12.1098 -0.7521 C 0 0 0 0 0 0 4.6368 10.9318 -0.9088 C 0 0 0 0 0 0 7.0668 13.9652 0.6745 Br 0 0 0 0 0 0 4.7674 2.3123 1.6191 H 0 0 0 0 0 0 5.0188 3.5231 0.3914 H 0 0 0 0 0 0 4.4853 3.9852 2.0209 H 0 0 0 0 0 0 -1.9496 4.5310 -1.2639 H 0 0 0 0 0 0 -4.1329 3.3967 -1.6620 H 0 0 0 0 0 0 -4.4295 1.0046 -1.0549 H 0 0 0 0 0 0 -2.5405 -0.2673 -0.0450 H 0 0 0 0 0 0 1.9497 6.6178 -1.5830 H 0 0 0 0 0 0 1.3641 7.1106 -0.0070 H 0 0 0 0 0 0 3.9705 8.1248 0.8164 H 0 0 0 0 0 0 5.1240 9.5915 2.2042 H 0 0 0 0 0 0 6.4478 11.6645 2.4608 H 0 0 0 0 0 0 5.4756 12.8111 -1.5693 H 0 0 0 0 0 0 4.1623 10.7599 -1.8630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02720603 > -4.05029 > 0.000168508 > 1 > ZINC02720603-2593 $$$$ ZINC02720604 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3791 3.2489 1.2071 C 0 0 0 0 0 0 2.9702 3.1582 0.7792 N 0 0 0 0 0 0 2.3162 1.9668 0.9139 C 0 0 0 0 0 0 2.7908 0.9275 1.3764 O 0 0 0 0 0 0 0.9358 2.0066 0.4474 C 0 0 0 0 0 0 0.3633 3.1165 -0.0657 C 0 0 0 0 0 0 -0.9873 2.7966 -0.4184 C 0 0 0 0 0 0 -2.0797 3.4919 -0.9828 C 0 0 0 0 0 0 -3.3150 2.8465 -1.2018 C 0 0 0 0 0 0 -3.4813 1.4898 -0.8594 C 0 0 0 0 0 0 -2.4109 0.7696 -0.2952 C 0 0 0 0 0 0 -1.1812 1.4155 -0.0784 C 0 0 0 0 0 0 0.0244 0.9712 0.4496 N 0 0 0 0 0 0 0.2599 0.0521 0.7943 H 0 0 0 0 0 0 1.0724 4.3172 -0.1813 N 0 0 0 0 0 0 2.3159 4.3196 0.2272 C 0 0 0 0 0 0 3.3869 5.8025 0.1588 S 0 0 0 0 0 0 2.2612 7.0083 -0.6141 C 0 0 0 0 0 0 2.8662 8.3961 -0.8188 C 0 0 0 0 0 0 2.4679 9.0819 -1.7560 O 0 0 0 0 0 0 3.7885 8.7928 0.0780 N 0 0 0 0 0 0 4.5175 10.0111 0.1568 C 0 0 0 0 0 0 5.1921 10.2785 1.3681 C 0 0 0 0 0 0 5.9477 11.4572 1.5217 C 0 0 0 0 0 0 6.0420 12.3776 0.4622 C 0 0 0 0 0 0 5.3826 12.1165 -0.7525 C 0 0 0 0 0 0 4.6260 10.9386 -0.9090 C 0 0 0 0 0 0 6.9685 13.8194 0.6514 Cl 0 0 0 0 0 0 4.7786 2.3118 1.5980 H 0 0 0 0 0 0 5.0228 3.5247 0.3710 H 0 0 0 0 0 0 4.4975 3.9839 2.0039 H 0 0 0 0 0 0 -1.9545 4.5309 -1.2469 H 0 0 0 0 0 0 -4.1392 3.3959 -1.6355 H 0 0 0 0 0 0 -4.4312 1.0025 -1.0308 H 0 0 0 0 0 0 -2.5362 -0.2698 -0.0327 H 0 0 0 0 0 0 1.9420 6.6208 -1.5826 H 0 0 0 0 0 0 1.3641 7.1106 -0.0028 H 0 0 0 0 0 0 3.9703 8.1262 0.8119 H 0 0 0 0 0 0 5.1335 9.5865 2.1954 H 0 0 0 0 0 0 6.4571 11.6582 2.4527 H 0 0 0 0 0 0 5.4587 12.8203 -1.5681 H 0 0 0 0 0 0 4.1456 10.7703 -1.8609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02720604 > -3.85377 > 0.000148149 > 1 > ZINC02720604-2594 $$$$ ZINC02720606 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.6749 -0.5615 2.5751 C 0 0 0 0 0 0 -0.2174 -0.5463 2.8027 N 0 0 0 0 0 0 0.2801 -1.1408 3.9270 C 0 0 0 0 0 0 -0.3796 -1.7122 4.7976 O 0 0 0 0 0 0 1.7308 -1.0514 4.0374 C 0 0 0 0 0 0 2.5036 -0.4404 3.1141 C 0 0 0 0 0 0 3.8671 -0.5403 3.5403 C 0 0 0 0 0 0 5.1194 -0.1201 3.0397 C 0 0 0 0 0 0 6.3112 -0.3972 3.7420 C 0 0 0 0 0 0 6.2727 -1.1017 4.9617 C 0 0 0 0 0 0 5.0396 -1.5337 5.4869 C 0 0 0 0 0 0 3.8538 -1.2559 4.7846 C 0 0 0 0 0 0 2.5225 -1.5496 5.0511 N 0 0 0 0 0 0 2.1324 -2.0422 5.8411 H 0 0 0 0 0 0 1.9490 0.1533 1.9748 N 0 0 0 0 0 0 0.6482 0.0935 1.8417 C 0 0 0 0 0 0 -0.2444 0.8079 0.4130 S 0 0 0 0 0 0 1.1338 1.5285 -0.5347 C 0 0 0 0 0 0 0.7100 2.1948 -1.8418 C 0 0 0 0 0 0 1.3193 3.1882 -2.2282 O 0 0 0 0 0 0 -0.3132 1.6250 -2.5002 N 0 0 0 0 0 0 -0.9522 1.9908 -3.7151 C 0 0 0 0 0 0 -0.4868 3.0008 -4.5923 C 0 0 0 0 0 0 -1.1887 3.2861 -5.7775 C 0 0 0 0 0 0 -2.3533 2.5661 -6.0956 C 0 0 0 0 0 0 -2.8181 1.5571 -5.2315 C 0 0 0 0 0 0 -2.1196 1.2601 -4.0345 C 0 0 0 0 0 0 -2.5092 0.2838 -3.1384 O 0 0 0 0 0 0 -3.6888 -0.4559 -3.4208 C 0 0 0 0 0 0 -0.6220 4.5164 -6.8449 Cl 0 0 0 0 0 0 -1.9192 -1.0870 1.6513 H 0 0 0 0 0 0 -2.2359 -1.0622 3.3657 H 0 0 0 0 0 0 -2.0708 0.4533 2.5212 H 0 0 0 0 0 0 5.1510 0.4206 2.1061 H 0 0 0 0 0 0 7.2599 -0.0664 3.3423 H 0 0 0 0 0 0 7.1906 -1.3096 5.4939 H 0 0 0 0 0 0 5.0080 -2.0730 6.4212 H 0 0 0 0 0 0 1.8616 0.7503 -0.7660 H 0 0 0 0 0 0 1.6431 2.2653 0.0880 H 0 0 0 0 0 0 -0.7462 0.8367 -2.0401 H 0 0 0 0 0 0 0.4057 3.5703 -4.3852 H 0 0 0 0 0 0 -2.8884 2.7889 -7.0071 H 0 0 0 0 0 0 -3.7137 1.0256 -5.5129 H 0 0 0 0 0 0 -4.5638 0.1933 -3.4752 H 0 0 0 0 0 0 -3.5951 -1.0166 -4.3518 H 0 0 0 0 0 0 -3.8628 -1.1751 -2.6204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02720606 > -7.94375 > 0.000104996 > 1 > ZINC02720606-2595 $$$$ ZINC02720607 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.3705 0.3600 0.3912 C 0 0 0 0 0 0 1.0673 1.1137 0.2004 C 0 0 0 0 0 0 0.1132 1.1405 1.2378 C 0 0 0 0 0 0 -1.0987 1.8371 1.0709 C 0 0 0 0 0 0 -1.3730 2.5235 -0.1308 C 0 0 0 0 0 0 -0.4162 2.4858 -1.1747 C 0 0 0 0 0 0 0.7968 1.7887 -1.0107 C 0 0 0 0 0 0 1.9378 1.7669 -2.3082 Cl 0 0 0 0 0 0 -2.6270 3.1901 -0.2240 N 0 0 0 0 0 0 -3.0417 4.1226 -1.1015 C 0 0 0 0 0 0 -2.3445 4.5932 -1.9956 O 0 0 0 0 0 0 -4.4660 4.6464 -0.9262 C 0 0 0 0 0 0 -5.6383 3.4258 -0.2524 S 0 0 0 0 0 0 -7.1767 4.4159 -0.1921 C 0 0 0 0 0 0 -7.2295 5.6760 -0.5419 N 0 0 0 0 0 0 -8.4689 6.3171 -0.4397 C 0 0 0 0 0 0 -8.8461 7.6654 -0.7411 C 0 0 0 0 0 0 -8.1890 8.8177 -1.2266 C 0 0 0 0 0 0 -8.8897 10.0280 -1.4123 C 0 0 0 0 0 0 -10.2647 10.1087 -1.1150 C 0 0 0 0 0 0 -10.9479 8.9772 -0.6296 C 0 0 0 0 0 0 -10.2468 7.7726 -0.4458 C 0 0 0 0 0 0 -10.6463 6.5218 0.0078 N 0 0 0 0 0 0 -11.5636 6.2237 0.3053 H 0 0 0 0 0 0 -9.5652 5.6650 0.0029 C 0 0 0 0 0 0 -9.5496 4.2633 0.4025 C 0 0 0 0 0 0 -10.5787 3.7150 0.8022 O 0 0 0 0 0 0 -8.3216 3.6775 0.2832 N 0 0 0 0 0 0 -8.1731 2.2557 0.6473 C 0 0 0 0 0 0 2.4648 -0.4282 -0.3563 H 0 0 0 0 0 0 3.2183 1.0373 0.2835 H 0 0 0 0 0 0 2.4286 -0.1001 1.3777 H 0 0 0 0 0 0 0.3061 0.6264 2.1683 H 0 0 0 0 0 0 -1.8124 1.8420 1.8820 H 0 0 0 0 0 0 -0.5887 2.9776 -2.1196 H 0 0 0 0 0 0 -3.3053 2.9472 0.4808 H 0 0 0 0 0 0 -4.4341 5.5184 -0.2725 H 0 0 0 0 0 0 -4.8332 4.9896 -1.8945 H 0 0 0 0 0 0 -7.1360 8.7580 -1.4561 H 0 0 0 0 0 0 -8.3688 10.8989 -1.7857 H 0 0 0 0 0 0 -10.7944 11.0400 -1.2606 H 0 0 0 0 0 0 -12.0012 9.0369 -0.4018 H 0 0 0 0 0 0 -7.4626 2.1355 1.4658 H 0 0 0 0 0 0 -9.1017 1.7906 0.9818 H 0 0 0 0 0 0 -7.8334 1.6687 -0.2069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02720607 > 0.256753 > 0.00015243 > 1 > ZINC02720607-2596 $$$$ ZINC02721043 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5479 -3.1379 8.7859 C 0 0 0 0 0 0 1.8738 -1.7981 9.2871 N 0 0 0 0 0 0 0.8128 -1.1500 10.0667 C 0 0 0 0 0 0 2.9086 -0.7985 8.3270 S 0 0 0 0 0 0 3.9825 -1.6568 7.8059 O 0 0 0 0 0 0 3.2161 0.4004 9.1200 O 0 0 0 0 0 0 1.8494 -0.3219 6.9616 C 0 0 0 0 0 0 1.0183 0.8076 7.0836 C 0 0 0 0 0 0 0.1788 1.1742 6.0121 C 0 0 0 0 0 0 0.1796 0.4262 4.8127 C 0 0 0 0 0 0 1.0140 -0.7130 4.7052 C 0 0 0 0 0 0 1.8516 -1.0838 5.7773 C 0 0 0 0 0 0 -0.7331 0.8258 3.6894 C 0 0 0 0 0 0 -1.8324 1.3258 3.9108 O 0 0 0 0 0 0 -0.2376 0.6571 2.4591 N 0 0 0 0 0 0 -0.9553 1.0082 1.2408 C 0 0 0 0 0 0 -0.0463 0.8871 0.0120 C 0 0 0 0 0 0 -0.9469 1.2785 -1.5083 S 0 0 0 0 0 0 0.2106 1.1201 -2.8189 C 0 0 0 0 0 0 1.5514 0.8316 -2.8054 C 0 0 0 0 0 0 2.0182 0.8214 -4.1108 N 0 0 0 0 0 0 2.9775 0.6357 -4.3627 H 0 0 0 0 0 0 0.9976 1.1021 -4.9972 C 0 0 0 0 0 0 -0.1660 1.2970 -4.1961 C 0 0 0 0 0 0 -1.3711 1.6032 -4.8708 C 0 0 0 0 0 0 -1.4156 1.7101 -6.2768 C 0 0 0 0 0 0 -0.2495 1.5120 -7.0414 C 0 0 0 0 0 0 0.9651 1.2061 -6.3992 C 0 0 0 0 0 0 2.4496 -3.6371 8.4283 H 0 0 0 0 0 0 1.1183 -3.7537 9.5763 H 0 0 0 0 0 0 0.8377 -3.0750 7.9611 H 0 0 0 0 0 0 -0.0025 -0.8338 9.4156 H 0 0 0 0 0 0 0.4176 -1.8287 10.8228 H 0 0 0 0 0 0 1.2042 -0.2713 10.5814 H 0 0 0 0 0 0 1.0297 1.3825 7.9986 H 0 0 0 0 0 0 -0.4676 2.0365 6.1068 H 0 0 0 0 0 0 1.0089 -1.3174 3.8097 H 0 0 0 0 0 0 2.4936 -1.9500 5.7038 H 0 0 0 0 0 0 0.6964 0.2900 2.3815 H 0 0 0 0 0 0 -1.3385 2.0278 1.3200 H 0 0 0 0 0 0 -1.8222 0.3534 1.1358 H 0 0 0 0 0 0 0.3491 -0.1257 -0.0735 H 0 0 0 0 0 0 0.8020 1.5671 0.0989 H 0 0 0 0 0 0 2.2102 0.6348 -1.9723 H 0 0 0 0 0 0 -2.2662 1.7559 -4.2862 H 0 0 0 0 0 0 -2.3492 1.9456 -6.7692 H 0 0 0 0 0 0 -0.2891 1.5954 -8.1188 H 0 0 0 0 0 0 1.8604 1.0542 -6.9825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02721043 > -5.73185 > 0.000117586 > 1 > ZINC02721043-2597 $$$$ ZINC02721117 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3397 6.7120 1.1832 C 0 0 0 0 0 0 1.7465 5.4724 0.6007 C 0 0 0 0 0 0 2.3696 4.3335 0.1582 C 0 0 0 0 0 0 1.3411 3.4366 -0.2987 C 0 0 0 0 0 0 1.3187 2.1284 -0.8388 C 0 0 0 0 0 0 0.1059 1.5102 -1.2088 C 0 0 0 0 0 0 -1.1167 2.1892 -1.0426 C 0 0 0 0 0 0 -1.1281 3.4880 -0.5006 C 0 0 0 0 0 0 0.0868 4.0944 -0.1339 C 0 0 0 0 0 0 0.3808 5.3266 0.4152 N 0 0 0 0 0 0 -0.2934 6.0340 0.6641 H 0 0 0 0 0 0 4.0761 3.9310 0.1084 S 0 0 0 0 0 0 4.4693 3.8301 -1.6558 C 0 0 0 0 0 0 5.9479 3.4944 -1.8796 C 0 0 0 0 0 0 6.2524 3.4106 -3.3015 N 0 0 0 0 0 0 7.4642 3.1208 -3.7857 C 0 0 0 0 0 0 8.4449 2.9241 -3.0733 O 0 0 0 0 0 0 7.5795 3.1225 -5.2831 C 0 0 0 0 0 0 6.5237 2.6454 -6.0976 C 0 0 0 0 0 0 6.6573 2.6371 -7.5013 C 0 0 0 0 0 0 7.8500 3.0964 -8.0925 C 0 0 0 0 0 0 8.9095 3.5656 -7.2934 C 0 0 0 0 0 0 8.7752 3.5698 -5.8901 C 0 0 0 0 0 0 8.0236 3.0758 -9.8766 S 0 0 0 0 0 0 6.6815 3.0287 -10.4752 O 0 0 0 0 0 0 8.9887 4.1145 -10.2643 O 0 0 0 0 0 0 8.7708 1.5442 -10.1733 N 0 0 0 0 0 0 7.9535 0.3356 -10.0202 C 0 0 0 0 0 0 10.1876 1.3859 -9.8253 C 0 0 0 0 0 0 1.7471 7.0772 2.0221 H 0 0 0 0 0 0 3.3497 6.5243 1.5497 H 0 0 0 0 0 0 2.3991 7.5023 0.4349 H 0 0 0 0 0 0 2.2512 1.5976 -0.9551 H 0 0 0 0 0 0 0.1131 0.5084 -1.6160 H 0 0 0 0 0 0 -2.0443 1.7104 -1.3252 H 0 0 0 0 0 0 -2.0638 4.0089 -0.3659 H 0 0 0 0 0 0 3.8333 3.0737 -2.1159 H 0 0 0 0 0 0 4.2199 4.7865 -2.1171 H 0 0 0 0 0 0 6.5800 4.2553 -1.4178 H 0 0 0 0 0 0 6.1943 2.5454 -1.3996 H 0 0 0 0 0 0 5.5233 3.6184 -3.9640 H 0 0 0 0 0 0 5.6116 2.2715 -5.6553 H 0 0 0 0 0 0 5.8560 2.2777 -8.1312 H 0 0 0 0 0 0 9.8175 3.9162 -7.7627 H 0 0 0 0 0 0 9.5916 3.9215 -5.2736 H 0 0 0 0 0 0 6.9882 0.4675 -10.5111 H 0 0 0 0 0 0 8.4438 -0.5245 -10.4767 H 0 0 0 0 0 0 7.7782 0.1239 -8.9651 H 0 0 0 0 0 0 10.3096 1.3015 -8.7452 H 0 0 0 0 0 0 10.6059 0.4973 -10.2983 H 0 0 0 0 0 0 10.7607 2.2474 -10.1712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02721117 > -7.6783 > 5.83304e-05 > 1 > ZINC02721117-2598 $$$$ ZINC02722842 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.7521 -14.0983 1.1880 C 0 0 0 0 0 0 -6.2881 -13.5166 -0.0203 O 0 0 0 0 0 0 -5.5029 -12.3842 0.0526 C 0 0 0 0 0 0 -5.1144 -11.7774 1.2732 C 0 0 0 0 0 0 -4.3111 -10.6229 1.2759 C 0 0 0 0 0 0 -3.8828 -10.0585 0.0601 C 0 0 0 0 0 0 -4.2668 -10.6544 -1.1577 C 0 0 0 0 0 0 -5.0773 -11.8177 -1.1716 C 0 0 0 0 0 0 -5.4868 -12.4483 -2.3287 O 0 0 0 0 0 0 -5.1223 -11.8793 -3.5766 C 0 0 0 0 0 0 -3.0182 -8.8124 0.0600 C 0 0 0 0 0 0 -3.8554 -7.5296 -0.0386 C 0 0 0 0 0 0 -3.0023 -6.3486 -0.0383 N 0 0 0 0 0 0 -3.4632 -5.0977 -0.1583 C 0 0 0 0 0 0 -4.6607 -4.8471 -0.2646 O 0 0 0 0 0 0 -2.4747 -4.0000 -0.1160 C 0 0 0 0 0 0 -2.6683 -2.6494 0.0253 C 0 0 0 0 0 0 -1.4451 -1.9182 0.0009 C 0 0 0 0 0 0 -0.3357 -2.6942 -0.1637 C 0 0 0 0 0 0 -0.7704 -4.3773 -0.2989 S 0 0 0 0 0 0 0.9710 -2.2790 -0.2276 N 0 0 0 0 0 0 1.1382 -0.9880 -0.1176 C 0 0 0 0 0 0 2.4688 -0.4027 -0.1688 C 0 0 0 0 0 0 2.6772 0.9238 -0.0581 C 0 0 0 0 0 0 1.5742 1.8358 0.1186 C 0 0 0 0 0 0 0.3280 1.3406 0.1715 C 0 0 0 0 0 0 0.0574 -0.0453 0.0602 N 0 0 0 0 0 0 -1.2457 -0.4564 0.1268 C 0 0 0 0 0 0 -2.2118 0.2968 0.2802 O 0 0 0 0 0 0 -5.9234 -14.4329 1.8133 H 0 0 0 0 0 0 -7.3757 -13.4032 1.7516 H 0 0 0 0 0 0 -7.3612 -14.9714 0.9545 H 0 0 0 0 0 0 -5.4216 -12.1797 2.2256 H 0 0 0 0 0 0 -4.0284 -10.1737 2.2172 H 0 0 0 0 0 0 -3.9290 -10.2005 -2.0761 H 0 0 0 0 0 0 -4.0395 -11.8655 -3.7072 H 0 0 0 0 0 0 -5.5430 -12.4817 -4.3815 H 0 0 0 0 0 0 -5.5146 -10.8670 -3.6835 H 0 0 0 0 0 0 -2.3173 -8.8702 -0.7740 H 0 0 0 0 0 0 -2.4149 -8.7996 0.9688 H 0 0 0 0 0 0 -4.5540 -7.4691 0.7980 H 0 0 0 0 0 0 -4.4562 -7.5411 -0.9502 H 0 0 0 0 0 0 -2.0073 -6.4730 0.0615 H 0 0 0 0 0 0 -3.6315 -2.1729 0.1425 H 0 0 0 0 0 0 3.3352 -1.0340 -0.2996 H 0 0 0 0 0 0 3.6853 1.3110 -0.1024 H 0 0 0 0 0 0 1.7472 2.9001 0.2066 H 0 0 0 0 0 0 -0.5324 1.9842 0.3024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02722842 > 34.1008 > 7.57683e-05 > 1 > ZINC02722842-2599 $$$$ ZINC02724033 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.5634 5.3612 0.2670 C 0 0 0 0 0 0 -11.2326 4.3474 -0.8313 C 0 0 0 0 0 0 -10.1246 3.5640 -0.4235 O 0 0 0 0 0 0 -9.6631 2.6088 -1.2436 C 0 0 0 0 0 0 -10.1329 2.3391 -2.3502 O 0 0 0 0 0 0 -8.4701 1.8680 -0.6436 C 0 0 0 0 0 0 -7.7505 0.6386 -1.7775 S 0 0 0 0 0 0 -6.4348 0.0834 -0.7472 C 0 0 0 0 0 0 -6.2778 0.3976 0.5456 N 0 0 0 0 0 0 -5.1276 -0.2598 0.9684 N 0 0 0 0 0 0 -4.6689 -0.9206 -0.1019 C 0 0 0 0 0 0 -5.4663 -0.7427 -1.1666 N 0 0 0 0 0 0 -5.3243 -1.3062 -2.4503 C 0 0 0 0 0 0 -4.5867 -0.6308 -3.4442 C 0 0 0 0 0 0 -4.4371 -1.2054 -4.7211 C 0 0 0 0 0 0 -5.0259 -2.4530 -5.0067 C 0 0 0 0 0 0 -5.7656 -3.1269 -4.0150 C 0 0 0 0 0 0 -5.9150 -2.5550 -2.7364 C 0 0 0 0 0 0 -3.4275 -1.7717 -0.0920 C 0 0 0 0 0 0 -2.2399 -0.9777 0.2235 N 0 0 0 0 0 0 -1.9000 0.1983 -0.3217 C 0 0 0 0 0 0 -2.4456 0.6448 -1.3277 O 0 0 0 0 0 0 -0.7675 0.9246 0.2923 C 0 0 0 0 0 0 -0.0061 1.9488 -0.2091 C 0 0 0 0 0 0 0.9929 2.4070 0.7013 C 0 0 0 0 0 0 0.9757 1.7314 1.8941 C 0 0 0 0 0 0 -0.2778 0.5193 1.9250 S 0 0 0 0 0 0 -11.8147 4.8585 1.2012 H 0 0 0 0 0 0 -10.7178 6.0225 0.4571 H 0 0 0 0 0 0 -12.4140 5.9794 -0.0200 H 0 0 0 0 0 0 -10.9980 4.8645 -1.7631 H 0 0 0 0 0 0 -12.0924 3.7031 -1.0210 H 0 0 0 0 0 0 -8.7898 1.3703 0.2718 H 0 0 0 0 0 0 -7.7044 2.5939 -0.3700 H 0 0 0 0 0 0 -4.1342 0.3275 -3.2296 H 0 0 0 0 0 0 -3.8720 -0.6851 -5.4809 H 0 0 0 0 0 0 -4.9137 -2.8902 -5.9887 H 0 0 0 0 0 0 -6.2226 -4.0804 -4.2370 H 0 0 0 0 0 0 -6.4889 -3.0722 -1.9810 H 0 0 0 0 0 0 -3.2847 -2.2600 -1.0559 H 0 0 0 0 0 0 -3.5478 -2.5564 0.6544 H 0 0 0 0 0 0 -1.7207 -1.2508 1.0416 H 0 0 0 0 0 0 -0.1416 2.3756 -1.1926 H 0 0 0 0 0 0 1.6741 3.2082 0.4516 H 0 0 0 0 0 0 1.6111 1.8759 2.7567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02724033 > -12.904 > 6.58593e-05 > 1 > ZINC02724033-2600 $$$$ ZINC02724059 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.1692 5.3817 -1.5791 C 0 0 0 0 0 0 5.8307 5.7327 -0.9242 C 0 0 0 0 0 0 5.0377 4.5623 -0.8290 O 0 0 0 0 0 0 3.8154 4.6442 -0.2839 C 0 0 0 0 0 0 3.3056 5.6748 0.1585 O 0 0 0 0 0 0 3.1065 3.2918 -0.2643 C 0 0 0 0 0 0 1.4143 3.3844 0.4018 S 0 0 0 0 0 0 0.9680 1.6936 0.1981 C 0 0 0 0 0 0 1.8035 0.7072 -0.1522 N 0 0 0 0 0 0 1.0409 -0.4551 -0.1852 N 0 0 0 0 0 0 -0.2023 -0.0870 0.1454 C 0 0 0 0 0 0 -0.2719 1.2282 0.4061 N 0 0 0 0 0 0 -1.4028 1.9687 0.8052 C 0 0 0 0 0 0 -2.1600 2.6778 -0.1506 C 0 0 0 0 0 0 -3.2942 3.4090 0.2529 C 0 0 0 0 0 0 -3.6706 3.4348 1.6091 C 0 0 0 0 0 0 -2.9130 2.7304 2.5645 C 0 0 0 0 0 0 -1.7787 1.9965 2.1650 C 0 0 0 0 0 0 -4.7619 4.1345 1.9957 F 0 0 0 0 0 0 -1.3632 -1.0415 0.2209 C 0 0 0 0 0 0 -1.7387 -1.5527 -1.0979 N 0 0 0 0 0 0 -1.7926 -0.8815 -2.2544 C 0 0 0 0 0 0 -1.7156 0.3421 -2.3390 O 0 0 0 0 0 0 -1.9861 -1.7198 -3.4527 C 0 0 0 0 0 0 -2.0835 -1.3751 -4.7728 C 0 0 0 0 0 0 -2.2644 -2.5856 -5.4991 C 0 0 0 0 0 0 -2.2649 -3.5854 -4.5684 C 0 0 0 0 0 0 -2.0978 -3.0763 -3.3160 O 0 0 0 0 0 0 7.0210 4.9766 -2.5803 H 0 0 0 0 0 0 7.8015 6.2653 -1.6657 H 0 0 0 0 0 0 7.7098 4.6392 -0.9918 H 0 0 0 0 0 0 5.3086 6.4872 -1.5148 H 0 0 0 0 0 0 5.9957 6.1507 0.0701 H 0 0 0 0 0 0 3.6927 2.5959 0.3357 H 0 0 0 0 0 0 3.0708 2.8974 -1.2798 H 0 0 0 0 0 0 -1.8747 2.6616 -1.1934 H 0 0 0 0 0 0 -3.8767 3.9520 -0.4765 H 0 0 0 0 0 0 -3.2049 2.7600 3.6038 H 0 0 0 0 0 0 -1.1970 1.4648 2.9040 H 0 0 0 0 0 0 -1.0845 -1.8771 0.8627 H 0 0 0 0 0 0 -2.2285 -0.5614 0.6771 H 0 0 0 0 0 0 -1.8122 -2.5532 -1.1986 H 0 0 0 0 0 0 -2.0270 -0.3665 -5.1570 H 0 0 0 0 0 0 -2.3778 -2.7084 -6.5667 H 0 0 0 0 0 0 -2.3665 -4.6602 -4.6230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02724059 > -22.3153 > 6.20116e-05 > 1 > ZINC02724059-2601 $$$$ ZINC02726224 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.7264 -2.3878 0.7779 C 0 0 0 0 0 0 -6.6788 -0.9586 0.2248 C 0 0 0 0 0 0 -7.8668 -0.0991 0.7127 C 0 0 0 0 0 0 -7.8917 1.3780 0.2297 C 0 0 1 0 0 0 -6.6819 2.1795 0.7244 C 0 0 0 0 0 0 -6.4158 2.3965 1.9083 O 0 0 0 0 0 0 -5.9780 2.5894 -0.3314 N 0 0 0 0 0 0 -6.5625 2.2261 -1.4769 C 0 0 0 0 0 0 -6.1978 2.5264 -2.6098 O 0 0 0 0 0 0 -7.6215 1.4664 -1.1958 N 0 0 0 0 0 0 -4.8025 3.4561 -0.2478 C 0 0 0 0 0 0 -3.5150 2.6271 -0.1963 C 0 0 0 0 0 0 -3.5681 1.3989 -0.2578 O 0 0 0 0 0 0 -2.3814 3.3365 -0.0894 N 0 0 0 0 0 0 -1.0272 2.9051 -0.0226 C 0 0 0 0 0 0 -0.6216 1.5535 0.1034 C 0 0 0 0 0 0 0.7462 1.2239 0.1684 C 0 0 0 0 0 0 1.7254 2.2354 0.1142 C 0 0 0 0 0 0 1.3270 3.5815 -0.0067 C 0 0 0 0 0 0 -0.0395 3.9139 -0.0720 C 0 0 0 0 0 0 -0.5465 5.7457 -0.2277 Br 0 0 0 0 0 0 3.1957 1.8758 0.1812 C 0 0 0 0 0 0 -9.1993 2.0849 0.6357 C 0 0 0 0 0 0 -9.5667 2.1593 2.0008 C 0 0 0 0 0 0 -10.7619 2.7900 2.3955 C 0 0 0 0 0 0 -11.6131 3.3537 1.4284 C 0 0 0 0 0 0 -11.2659 3.2854 0.0671 C 0 0 0 0 0 0 -10.0699 2.6551 -0.3277 C 0 0 0 0 0 0 -6.6902 -2.3913 1.8678 H 0 0 0 0 0 0 -7.6366 -2.9030 0.4698 H 0 0 0 0 0 0 -5.8777 -2.9707 0.4183 H 0 0 0 0 0 0 -6.6663 -1.0054 -0.8646 H 0 0 0 0 0 0 -5.7336 -0.5001 0.5209 H 0 0 0 0 0 0 -7.8827 -0.1189 1.8033 H 0 0 0 0 0 0 -8.7928 -0.5814 0.3974 H 0 0 0 0 0 0 -8.2125 1.0595 -1.9003 H 0 0 0 0 0 0 -4.8588 4.0887 0.6396 H 0 0 0 0 0 0 -4.7624 4.1269 -1.1076 H 0 0 0 0 0 0 -2.4917 4.3400 -0.0852 H 0 0 0 0 0 0 -1.3364 0.7469 0.1563 H 0 0 0 0 0 0 1.0368 0.1869 0.2612 H 0 0 0 0 0 0 2.0655 4.3685 -0.0500 H 0 0 0 0 0 0 3.5759 1.6575 -0.8171 H 0 0 0 0 0 0 3.7812 2.6948 0.6002 H 0 0 0 0 0 0 3.3526 0.9971 0.8077 H 0 0 0 0 0 0 -8.9233 1.7401 2.7618 H 0 0 0 0 0 0 -11.0234 2.8426 3.4426 H 0 0 0 0 0 0 -12.5303 3.8385 1.7307 H 0 0 0 0 0 0 -11.9192 3.7179 -0.6770 H 0 0 0 0 0 0 -9.8406 2.6234 -1.3822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02726224 > 4_R_10_5_23_3 > -30.1983 > 7.34938e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC02726224-2602 $$$$ ZINC02726886 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.1909 3.0135 -13.4207 C 0 0 0 0 0 0 -0.7032 4.0842 -12.4497 C 0 0 0 0 0 0 -0.5672 5.3650 -12.8432 C 0 0 0 0 0 0 -0.3695 3.7500 -11.0620 C 0 0 0 0 0 0 0.0172 4.5646 -10.2254 O 0 0 0 0 0 0 -0.5500 2.4433 -10.8004 N 0 0 0 0 0 0 -0.3467 1.7153 -9.5962 C 0 0 0 0 0 0 -0.9535 0.4459 -9.4987 C 0 0 0 0 0 0 -0.7852 -0.3424 -8.3441 C 0 0 0 0 0 0 -0.0056 0.1206 -7.2623 C 0 0 0 0 0 0 0.6176 1.3835 -7.3693 C 0 0 0 0 0 0 0.4529 2.1741 -8.5228 C 0 0 0 0 0 0 0.1776 -0.7062 -6.0547 C 0 0 0 0 0 0 0.3418 -2.0410 -6.1261 C 0 0 0 0 0 0 0.1117 -0.0009 -4.8634 N 0 0 0 0 0 0 0.1983 -0.6049 -3.6134 N 0 0 0 0 0 0 -0.0510 0.0925 -2.4980 C 0 0 0 0 0 0 -0.4039 1.2740 -2.5273 O 0 0 0 0 0 0 0.0350 -0.6664 -1.1999 C 0 0 0 0 0 0 0.9637 -1.7268 -1.0657 C 0 0 0 0 0 0 1.0609 -2.4515 0.1361 C 0 0 0 0 0 0 0.2382 -2.1216 1.2267 C 0 0 0 0 0 0 -0.6736 -1.0566 1.1171 C 0 0 0 0 0 0 -0.7733 -0.3226 -0.0810 C 0 0 0 0 0 0 -1.6626 0.7135 -0.1144 O 0 0 0 0 0 0 2.1917 -3.7460 0.2672 Cl 0 0 0 0 0 0 -2.1214 2.5648 -13.0705 H 0 0 0 0 0 0 -1.3848 3.4390 -14.4059 H 0 0 0 0 0 0 -0.4415 2.2307 -13.5456 H 0 0 0 0 0 0 -0.7980 5.6705 -13.8524 H 0 0 0 0 0 0 -0.2227 6.1353 -12.1656 H 0 0 0 0 0 0 -0.9290 1.9241 -11.5746 H 0 0 0 0 0 0 -1.5625 0.0653 -10.3055 H 0 0 0 0 0 0 -1.2722 -1.3047 -8.2876 H 0 0 0 0 0 0 1.2434 1.7522 -6.5698 H 0 0 0 0 0 0 0.9609 3.1259 -8.5628 H 0 0 0 0 0 0 0.3737 -2.5444 -7.0818 H 0 0 0 0 0 0 0.4516 -2.6631 -5.2521 H 0 0 0 0 0 0 -0.1547 0.9799 -4.8581 H 0 0 0 0 0 0 0.4321 -1.5849 -3.6094 H 0 0 0 0 0 0 1.6214 -1.9943 -1.8791 H 0 0 0 0 0 0 0.3127 -2.6781 2.1493 H 0 0 0 0 0 0 -1.2969 -0.7944 1.9600 H 0 0 0 0 0 0 -1.5385 1.2649 -0.8821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC02726886 > -0.983783 > 9.35198e-05 > 1 > ZINC02726886-2603 $$$$ ZINC02728210 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.8719 7.9007 2.1794 C 0 0 0 0 0 0 4.3970 7.9113 1.7437 C 0 0 0 0 0 0 4.0592 6.7493 0.9021 N 0 0 0 0 0 0 4.1509 6.7659 -0.4337 C 0 0 0 0 0 0 4.5357 7.6995 -1.1379 O 0 0 0 0 0 0 3.7668 5.4092 -0.9852 C 0 0 2 0 0 0 2.9012 5.5146 -1.6413 H 0 0 0 0 0 0 3.4337 4.7690 0.2858 N 0 0 0 0 0 0 3.6351 5.5480 1.3789 C 0 0 0 0 0 0 3.4190 5.0692 2.9677 S 0 0 0 0 0 0 2.7683 3.5162 0.2943 N 0 0 0 0 0 0 1.4770 3.4080 -0.0433 C 0 0 0 0 0 0 0.8091 4.3578 -0.4536 O 0 0 0 0 0 0 0.8926 2.0630 0.1153 C 0 0 0 0 0 0 -0.3718 1.6072 -0.1397 C 0 0 0 0 0 0 -0.3823 0.2236 0.1934 C 0 0 0 0 0 0 0.8790 -0.0675 0.6292 C 0 0 0 0 0 0 1.6692 1.0412 0.5887 O 0 0 0 0 0 0 4.9855 4.7553 -1.6856 C 0 0 0 0 0 0 4.6683 3.4410 -2.3958 C 0 0 0 0 0 0 3.5113 3.1890 -2.7166 O 0 0 0 0 0 0 5.7130 2.6205 -2.6069 N 0 0 0 0 0 0 5.7378 1.3288 -3.2027 C 0 0 0 0 0 0 6.8863 0.5386 -2.9765 C 0 0 0 0 0 0 6.9923 -0.7477 -3.5405 C 0 0 0 0 0 0 5.9543 -1.2539 -4.3427 C 0 0 0 0 0 0 4.8115 -0.4714 -4.5847 C 0 0 0 0 0 0 4.7019 0.8155 -4.0225 C 0 0 0 0 0 0 6.0580 -2.4897 -4.8834 F 0 0 0 0 0 0 6.0989 8.7764 2.7882 H 0 0 0 0 0 0 6.1072 7.0186 2.7759 H 0 0 0 0 0 0 6.5415 7.9172 1.3188 H 0 0 0 0 0 0 4.1942 8.8330 1.1946 H 0 0 0 0 0 0 3.7483 7.9622 2.6195 H 0 0 0 0 0 0 3.2933 2.7767 0.7360 H 0 0 0 0 0 0 -1.1838 2.2094 -0.5220 H 0 0 0 0 0 0 -1.2081 -0.4698 0.1226 H 0 0 0 0 0 0 1.3595 -0.9672 0.9869 H 0 0 0 0 0 0 5.3664 5.4354 -2.4493 H 0 0 0 0 0 0 5.7961 4.6070 -0.9707 H 0 0 0 0 0 0 6.5999 2.9469 -2.2576 H 0 0 0 0 0 0 7.6966 0.9051 -2.3636 H 0 0 0 0 0 0 7.8694 -1.3517 -3.3611 H 0 0 0 0 0 0 4.0185 -0.8600 -5.2063 H 0 0 0 0 0 0 3.8141 1.3882 -4.2446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02728210 > 6_R_8_4_19_7 > -2.23093 > 0.000118249 > 1 > 6_R_8_4_19_7 > 6_R_8_4_19_7 > ZINC02728210-2604 $$$$ ZINC02728591 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.6491 0.1370 0.0606 C 0 0 0 0 0 0 1.4957 -0.6420 -0.1523 C 0 0 0 0 0 0 0.2312 -0.0256 -0.2198 C 0 0 0 0 0 0 0.1132 1.3726 -0.0741 C 0 0 0 0 0 0 1.2723 2.1494 0.1370 C 0 0 0 0 0 0 2.5368 1.5332 0.2047 C 0 0 0 0 0 0 -1.2560 2.0356 -0.1309 C 0 0 0 0 0 0 -1.8592 2.2272 1.1993 N 0 0 0 0 0 0 -1.4991 3.2258 2.0138 C 0 0 0 0 0 0 -0.7623 4.1752 1.7461 O 0 0 0 0 0 0 -2.1535 3.0322 3.3626 C 0 0 2 0 0 0 -1.3695 2.7902 4.0820 H 0 0 0 0 0 0 -2.9398 1.8429 3.0438 N 0 0 0 0 0 0 -2.6891 1.3358 1.8066 C 0 0 0 0 0 0 -3.3004 -0.1030 1.2037 S 0 0 0 0 0 0 -3.6842 1.1767 4.0557 N 0 0 0 0 0 0 -4.9953 1.4038 4.2203 C 0 0 0 0 0 0 -5.5707 2.3615 3.6991 O 0 0 0 0 0 0 -5.6874 0.4109 5.0931 C 0 0 0 0 0 0 -7.0833 -0.0138 4.6859 C 0 0 0 0 0 0 -6.8914 0.8835 5.8825 C 0 0 0 0 0 0 -2.9914 4.2558 3.8024 C 0 0 0 0 0 0 -3.2907 4.2594 5.2984 C 0 0 0 0 0 0 -2.3767 4.0367 6.0886 O 0 0 0 0 0 0 -4.5704 4.4786 5.6447 N 0 0 0 0 0 0 -5.1624 4.5488 6.9345 C 0 0 0 0 0 0 -6.5700 4.4672 6.9976 C 0 0 0 0 0 0 -7.2373 4.5337 8.2358 C 0 0 0 0 0 0 -6.5015 4.6930 9.4247 C 0 0 0 0 0 0 -5.0984 4.7899 9.3717 C 0 0 0 0 0 0 -4.4295 4.7221 8.1340 C 0 0 0 0 0 0 3.6193 -0.3356 0.1111 H 0 0 0 0 0 0 1.5796 -1.7132 -0.2652 H 0 0 0 0 0 0 -0.6478 -0.6328 -0.3837 H 0 0 0 0 0 0 1.1967 3.2219 0.2491 H 0 0 0 0 0 0 3.4206 2.1332 0.3664 H 0 0 0 0 0 0 -1.1471 3.0065 -0.6181 H 0 0 0 0 0 0 -1.9095 1.4714 -0.7975 H 0 0 0 0 0 0 -3.2148 0.3459 4.3855 H 0 0 0 0 0 0 -5.0639 -0.3517 5.5567 H 0 0 0 0 0 0 -7.5149 0.4308 3.7900 H 0 0 0 0 0 0 -7.3551 -1.0528 4.8601 H 0 0 0 0 0 0 -7.0300 0.4583 6.8743 H 0 0 0 0 0 0 -7.2066 1.9195 5.7786 H 0 0 0 0 0 0 -2.4289 5.1706 3.6101 H 0 0 0 0 0 0 -3.9033 4.3350 3.2097 H 0 0 0 0 0 0 -5.2204 4.5010 4.8715 H 0 0 0 0 0 0 -7.1518 4.3460 6.0950 H 0 0 0 0 0 0 -8.3148 4.4642 8.2728 H 0 0 0 0 0 0 -7.0122 4.7458 10.3756 H 0 0 0 0 0 0 -4.5308 4.9199 10.2816 H 0 0 0 0 0 0 -3.3538 4.8126 8.1322 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02728591 > 11_R_13_9_22_12 > -19.7264 > 7.1888e-05 > 1 > 11_R_13_9_22_12 > 11_R_13_9_22_12 > ZINC02728591-2605 $$$$ ZINC02728712 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.6385 0.1221 0.0626 C 0 0 0 0 0 0 1.4799 -0.6458 -0.1620 C 0 0 0 0 0 0 0.2207 -0.0189 -0.2293 C 0 0 0 0 0 0 0.1130 1.3789 -0.0716 C 0 0 0 0 0 0 1.2773 2.1445 0.1511 C 0 0 0 0 0 0 2.5366 1.5178 0.2186 C 0 0 0 0 0 0 -1.2507 2.0532 -0.1283 C 0 0 0 0 0 0 -1.8569 2.2396 1.2014 N 0 0 0 0 0 0 -1.4924 3.2297 2.0241 C 0 0 0 0 0 0 -0.7481 4.1757 1.7657 O 0 0 0 0 0 0 -2.1534 3.0320 3.3693 C 0 0 2 0 0 0 -1.3741 2.7849 4.0921 H 0 0 0 0 0 0 -2.9432 1.8474 3.0411 N 0 0 0 0 0 0 -2.6939 1.3490 1.8001 C 0 0 0 0 0 0 -3.3134 -0.0811 1.1852 S 0 0 0 0 0 0 -3.6823 1.1703 4.0497 N 0 0 0 0 0 0 -4.9919 1.3971 4.2254 C 0 0 0 0 0 0 -5.5676 2.3679 3.7292 O 0 0 0 0 0 0 -5.6825 0.3861 5.0785 C 0 0 0 0 0 0 -7.0812 -0.0256 4.6677 C 0 0 0 0 0 0 -6.8818 0.8427 5.8844 C 0 0 0 0 0 0 -2.9899 4.2574 3.8067 C 0 0 0 0 0 0 -3.2932 4.2634 5.3017 C 0 0 0 0 0 0 -2.3825 4.0424 6.0961 O 0 0 0 0 0 0 -4.5734 4.4835 5.6454 N 0 0 0 0 0 0 -5.1642 4.5578 6.9350 C 0 0 0 0 0 0 -6.5698 4.4485 7.0031 C 0 0 0 0 0 0 -7.2331 4.5173 8.2435 C 0 0 0 0 0 0 -6.4968 4.7068 9.4266 C 0 0 0 0 0 0 -5.0972 4.8323 9.3685 C 0 0 0 0 0 0 -4.4305 4.7626 8.1295 C 0 0 0 0 0 0 -7.1348 4.7723 10.6179 F 0 0 0 0 0 0 3.6048 -0.3586 0.1129 H 0 0 0 0 0 0 1.5559 -1.7166 -0.2842 H 0 0 0 0 0 0 -0.6624 -0.6177 -0.4025 H 0 0 0 0 0 0 1.2098 3.2167 0.2721 H 0 0 0 0 0 0 3.4245 2.1093 0.3891 H 0 0 0 0 0 0 -1.1323 3.0267 -0.6080 H 0 0 0 0 0 0 -1.9064 1.4991 -0.8011 H 0 0 0 0 0 0 -3.2171 0.3281 4.3559 H 0 0 0 0 0 0 -5.0589 -0.3892 5.5204 H 0 0 0 0 0 0 -7.5158 0.4409 3.7845 H 0 0 0 0 0 0 -7.3547 -1.0678 4.8186 H 0 0 0 0 0 0 -7.0182 0.3936 6.8659 H 0 0 0 0 0 0 -7.1961 1.8811 5.8061 H 0 0 0 0 0 0 -2.4253 5.1711 3.6153 H 0 0 0 0 0 0 -3.9001 4.3382 3.2115 H 0 0 0 0 0 0 -5.2221 4.4954 4.8701 H 0 0 0 0 0 0 -7.1526 4.3037 6.1048 H 0 0 0 0 0 0 -8.3080 4.4263 8.2923 H 0 0 0 0 0 0 -4.5355 4.9850 10.2779 H 0 0 0 0 0 0 -3.3569 4.8756 8.1231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02728712 > 11_R_13_9_22_12 > -24.4159 > 5.66302e-05 > 1 > 11_R_13_9_22_12 > 11_R_13_9_22_12 > ZINC02728712-2606 $$$$ ZINC02728986 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.3290 0.8359 4.0065 C 0 0 0 0 0 0 2.5621 1.0012 2.5638 N 0 0 0 0 0 0 1.7570 0.4963 1.6270 C 0 0 0 0 0 0 0.7203 -0.1386 1.8119 O 0 0 0 0 0 0 2.3026 0.8552 0.2595 C 0 0 2 0 0 0 2.6226 -0.0488 -0.2614 H 0 0 0 0 0 0 3.4691 1.6228 0.6871 N 0 0 0 0 0 0 3.6135 1.6872 2.0424 C 0 0 0 0 0 0 4.8484 2.4271 2.9006 S 0 0 0 0 0 0 4.3154 2.3059 -0.3025 C 0 0 0 0 0 0 4.1925 3.7990 -0.2732 C 0 0 0 0 0 0 5.0433 4.8149 -0.6077 C 0 0 0 0 0 0 4.3389 6.0263 -0.3641 C 0 0 0 0 0 0 3.1060 5.6604 0.0952 C 0 0 0 0 0 0 2.9974 4.3053 0.1496 O 0 0 0 0 0 0 1.3034 1.6927 -0.5800 C 0 0 0 0 0 0 0.1700 0.8363 -1.1464 C 0 0 0 0 0 0 0.4586 -0.1791 -1.7748 O 0 0 0 0 0 0 -1.0814 1.2821 -0.9398 N 0 0 0 0 0 0 -2.3148 0.6912 -1.3261 C 0 0 0 0 0 0 -2.4683 -0.6867 -1.6077 C 0 0 0 0 0 0 -3.7285 -1.2062 -1.9634 C 0 0 0 0 0 0 -4.8623 -0.3628 -2.0369 C 0 0 0 0 0 0 -4.7061 1.0098 -1.7418 C 0 0 0 0 0 0 -3.4467 1.5303 -1.3855 C 0 0 0 0 0 0 -6.2106 -0.8813 -2.4114 C 0 0 0 0 0 0 -7.2162 -0.1723 -2.4808 O 0 0 0 0 0 0 -6.2164 -2.2023 -2.6654 O 0 0 0 0 0 0 -7.4308 -2.8314 -3.0340 C 0 0 0 0 0 0 2.2232 1.8061 4.4940 H 0 0 0 0 0 0 1.4236 0.2657 4.2213 H 0 0 0 0 0 0 3.1615 0.3076 4.4734 H 0 0 0 0 0 0 5.3559 2.0272 -0.1277 H 0 0 0 0 0 0 4.0893 1.9422 -1.3050 H 0 0 0 0 0 0 6.0529 4.7005 -0.9753 H 0 0 0 0 0 0 4.6910 7.0381 -0.5043 H 0 0 0 0 0 0 2.2315 6.2096 0.4135 H 0 0 0 0 0 0 1.8024 2.1500 -1.4334 H 0 0 0 0 0 0 0.9004 2.5137 0.0148 H 0 0 0 0 0 0 -1.1590 2.1703 -0.4726 H 0 0 0 0 0 0 -1.6329 -1.3686 -1.5474 H 0 0 0 0 0 0 -3.8091 -2.2627 -2.1746 H 0 0 0 0 0 0 -5.5590 1.6728 -1.7876 H 0 0 0 0 0 0 -3.3617 2.5844 -1.1657 H 0 0 0 0 0 0 -8.1780 -2.7251 -2.2464 H 0 0 0 0 0 0 -7.8293 -2.3985 -3.9525 H 0 0 0 0 0 0 -7.2623 -3.8947 -3.2032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02728986 > 5_R_7_3_16_6 > -8.65701 > 7.73638e-05 > 1 > 5_R_7_3_16_6 > 5_R_7_3_16_6 > ZINC02728986-2607 $$$$ ZINC02728987 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7496 7.2763 -2.8640 C 0 0 0 0 0 0 4.2629 7.1751 -1.4801 N 0 0 0 0 0 0 4.0910 6.0153 -0.8444 C 0 0 0 0 0 0 4.2675 4.8882 -1.3033 O 0 0 0 0 0 0 3.5728 6.2924 0.5505 C 0 0 1 0 0 0 4.3202 5.9906 1.2872 H 0 0 0 0 0 0 3.4976 7.7471 0.4788 N 0 0 0 0 0 0 3.9224 8.2484 -0.7182 C 0 0 0 0 0 0 3.9671 9.8587 -1.1811 S 0 0 0 0 0 0 3.3890 8.5137 1.7295 C 0 0 0 0 0 0 4.6757 9.1474 2.1604 C 0 0 0 0 0 0 4.9828 10.3178 2.7959 C 0 0 0 0 0 0 6.3987 10.3411 2.9306 C 0 0 0 0 0 0 6.8505 9.1788 2.3737 C 0 0 0 0 0 0 5.8116 8.4370 1.9035 O 0 0 0 0 0 0 2.1902 5.6519 0.8212 C 0 0 0 0 0 0 2.3047 4.1510 1.0934 C 0 0 0 0 0 0 2.9995 3.7798 2.0352 O 0 0 0 0 0 0 1.6009 3.3352 0.2887 N 0 0 0 0 0 0 1.5274 1.9155 0.2970 C 0 0 0 0 0 0 0.4314 1.3198 -0.3610 C 0 0 0 0 0 0 0.3012 -0.0818 -0.4111 C 0 0 0 0 0 0 1.2693 -0.9182 0.1877 C 0 0 0 0 0 0 2.3757 -0.3198 0.8357 C 0 0 0 0 0 0 2.5068 1.0819 0.8869 C 0 0 0 0 0 0 1.1007 -2.3992 0.1166 C 0 0 0 0 0 0 0.1495 -2.9489 -0.4419 O 0 0 0 0 0 0 2.0934 -3.0734 0.7244 O 0 0 0 0 0 0 2.0637 -4.4896 0.7351 C 0 0 0 0 0 0 5.6564 7.8812 -2.9100 H 0 0 0 0 0 0 4.9905 6.3027 -3.2943 H 0 0 0 0 0 0 3.9976 7.7381 -3.5051 H 0 0 0 0 0 0 2.6256 9.2834 1.6071 H 0 0 0 0 0 0 3.0333 7.8685 2.5330 H 0 0 0 0 0 0 4.2760 11.0687 3.1181 H 0 0 0 0 0 0 7.0102 11.1113 3.3781 H 0 0 0 0 0 0 7.8299 8.7431 2.2361 H 0 0 0 0 0 0 1.5078 5.8405 -0.0088 H 0 0 0 0 0 0 1.7324 6.0989 1.7031 H 0 0 0 0 0 0 1.0287 3.7872 -0.4048 H 0 0 0 0 0 0 -0.3264 1.9301 -0.8299 H 0 0 0 0 0 0 -0.5507 -0.5165 -0.9155 H 0 0 0 0 0 0 3.1408 -0.9258 1.2989 H 0 0 0 0 0 0 3.3759 1.4947 1.3772 H 0 0 0 0 0 0 1.1680 -4.8555 1.2389 H 0 0 0 0 0 0 2.0780 -4.8860 -0.2811 H 0 0 0 0 0 0 2.9346 -4.8758 1.2642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02728987 > 5_S_7_3_16_6 > -8.20005 > 0.000153594 > 1 > 5_S_7_3_16_6 > 5_S_7_3_16_6 > ZINC02728987-2608 $$$$ ZINC02729263 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2521 1.0793 -0.9282 C 0 0 0 0 0 0 -1.0615 1.9808 -0.6729 C 0 0 0 0 0 0 -1.2404 3.3750 -0.5725 C 0 0 0 0 0 0 -0.1327 4.2110 -0.3400 C 0 0 0 0 0 0 1.1546 3.6589 -0.2039 C 0 0 0 0 0 0 1.3442 2.2587 -0.2944 C 0 0 0 0 0 0 0.2294 1.4286 -0.5408 C 0 0 0 0 0 0 2.6210 1.6396 -0.2146 N 0 0 0 0 0 0 3.7412 2.1097 0.3605 C 0 0 0 0 0 0 3.7933 3.1192 1.0557 O 0 0 0 0 0 0 5.0224 1.3246 0.0998 C 0 0 0 0 0 0 6.1809 2.2362 -0.3765 C 0 0 1 0 0 0 6.3537 3.0814 0.2923 H 0 0 0 0 0 0 7.4678 1.4532 -0.5328 C 0 0 0 0 0 0 8.0125 0.8465 0.3888 O 0 0 0 0 0 0 7.8621 1.4999 -1.8106 N 0 0 0 0 0 0 7.0169 2.2172 -2.5951 C 0 0 0 0 0 0 7.1091 2.4833 -4.2432 S 0 0 0 0 0 0 6.0359 2.6601 -1.7696 N 0 0 0 0 0 0 5.0073 3.5666 -2.1367 N 0 0 0 0 0 0 5.0275 4.8502 -1.7582 C 0 0 0 0 0 0 5.9397 5.3404 -1.0937 O 0 0 0 0 0 0 3.8566 5.6442 -2.1748 C 0 0 0 0 0 0 3.5476 6.9588 -1.9571 C 0 0 0 0 0 0 2.2796 7.1857 -2.5625 C 0 0 0 0 0 0 1.9039 5.9909 -3.1076 C 0 0 0 0 0 0 2.8535 5.0413 -2.8826 O 0 0 0 0 0 0 9.0678 0.8315 -2.3182 C 0 0 0 0 0 0 -2.1204 0.1125 -0.4414 H 0 0 0 0 0 0 -3.1693 1.5253 -0.5421 H 0 0 0 0 0 0 -2.3762 0.9124 -1.9984 H 0 0 0 0 0 0 -2.2247 3.8096 -0.6743 H 0 0 0 0 0 0 -0.2665 5.2805 -0.2673 H 0 0 0 0 0 0 1.9836 4.3322 -0.0413 H 0 0 0 0 0 0 0.3559 0.3590 -0.6241 H 0 0 0 0 0 0 2.6822 0.7252 -0.6320 H 0 0 0 0 0 0 5.3000 0.8495 1.0420 H 0 0 0 0 0 0 4.8487 0.5184 -0.6140 H 0 0 0 0 0 0 4.3220 3.1764 -2.7662 H 0 0 0 0 0 0 4.1673 7.6617 -1.4184 H 0 0 0 0 0 0 1.7138 8.1058 -2.5923 H 0 0 0 0 0 0 1.0362 5.6570 -3.6590 H 0 0 0 0 0 0 8.8071 0.0786 -3.0633 H 0 0 0 0 0 0 9.7406 1.5533 -2.7837 H 0 0 0 0 0 0 9.6293 0.3293 -1.5286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02729263 > 12_S_19_14_11_13 > -4.24271 > 0.000100401 > 1 > 12_S_19_14_11_13 > 12_S_19_14_11_13 > ZINC02729263-2609 $$$$ ZINC02729369 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9685 -6.3000 -2.5386 C 0 0 0 0 0 0 4.5144 -6.3455 -2.0396 C 0 0 0 0 0 0 4.2303 -5.2809 -1.0606 N 0 0 0 0 0 0 4.3871 -5.4452 0.2595 C 0 0 0 0 0 0 4.7967 -6.4522 0.8366 O 0 0 0 0 0 0 4.0332 -4.1587 0.9738 C 0 0 2 0 0 0 3.1765 -4.3338 1.6270 H 0 0 0 0 0 0 3.6738 -3.3704 -0.2046 N 0 0 0 0 0 0 3.8041 -4.0297 -1.3833 C 0 0 0 0 0 0 3.5265 -3.3756 -2.8981 S 0 0 0 0 0 0 3.1247 -2.0699 -0.0533 N 0 0 0 0 0 0 1.8941 -1.8737 0.4355 C 0 0 0 0 0 0 1.1565 -2.7933 0.7877 O 0 0 0 0 0 0 1.4802 -0.4622 0.5428 C 0 0 0 0 0 0 0.3145 0.0935 0.9940 C 0 0 0 0 0 0 0.4680 1.5047 0.8905 C 0 0 0 0 0 0 1.7201 1.7104 0.3849 C 0 0 0 0 0 0 2.3503 0.5235 0.1663 O 0 0 0 0 0 0 5.2566 -3.5850 1.7316 C 0 0 0 0 0 0 4.8979 -2.3458 2.5443 C 0 0 0 0 0 0 3.9279 -2.3870 3.2945 O 0 0 0 0 0 0 5.6782 -1.2653 2.3703 N 0 0 0 0 0 0 5.4622 0.0582 2.8401 C 0 0 0 0 0 0 6.5842 0.9065 2.9517 C 0 0 0 0 0 0 6.4286 2.2421 3.3697 C 0 0 0 0 0 0 5.1484 2.7448 3.6685 C 0 0 0 0 0 0 4.0189 1.9119 3.5467 C 0 0 0 0 0 0 4.1757 0.5740 3.1307 C 0 0 0 0 0 0 2.6410 2.4567 3.8624 C 0 0 0 0 0 0 6.1895 -5.3596 -3.0447 H 0 0 0 0 0 0 6.6754 -6.4173 -1.7164 H 0 0 0 0 0 0 6.1561 -7.1053 -3.2495 H 0 0 0 0 0 0 4.3237 -7.3204 -1.5864 H 0 0 0 0 0 0 3.8268 -6.2936 -2.8851 H 0 0 0 0 0 0 3.6941 -1.3369 -0.4495 H 0 0 0 0 0 0 -0.5391 -0.4621 1.3559 H 0 0 0 0 0 0 -0.2464 2.2711 1.1550 H 0 0 0 0 0 0 2.2937 2.5920 0.1348 H 0 0 0 0 0 0 5.6277 -4.3300 2.4371 H 0 0 0 0 0 0 6.0750 -3.3773 1.0412 H 0 0 0 0 0 0 6.5307 -1.4058 1.8530 H 0 0 0 0 0 0 7.5754 0.5416 2.7259 H 0 0 0 0 0 0 7.2930 2.8835 3.4618 H 0 0 0 0 0 0 5.0361 3.7706 3.9899 H 0 0 0 0 0 0 3.2947 -0.0431 3.0300 H 0 0 0 0 0 0 2.5935 2.7874 4.9002 H 0 0 0 0 0 0 2.4116 3.3057 3.2183 H 0 0 0 0 0 0 1.8693 1.7006 3.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729369 > 6_R_8_4_19_7 > 0.354065 > 9.16951e-05 > 1 > 6_R_8_4_19_7 > 6_R_8_4_19_7 > ZINC02729369-2610 $$$$ ZINC02729370 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.7496 7.1623 -2.5004 C 0 0 0 0 0 0 1.3362 6.6045 -2.2623 C 0 0 0 0 0 0 1.3383 5.4728 -1.3179 N 0 0 0 0 0 0 1.1900 5.6277 0.0043 C 0 0 0 0 0 0 1.0601 6.6882 0.6154 O 0 0 0 0 0 0 1.2628 4.2766 0.6823 C 0 0 1 0 0 0 0.3104 4.0678 1.1727 H 0 0 0 0 0 0 1.4529 3.4631 -0.5182 N 0 0 0 0 0 0 1.5077 4.1707 -1.6746 C 0 0 0 0 0 0 1.7758 3.5274 -3.1957 S 0 0 0 0 0 0 1.4480 2.0465 -0.4267 N 0 0 0 0 0 0 0.3338 1.3595 -0.1475 C 0 0 0 0 0 0 -0.7603 1.8953 0.0253 O 0 0 0 0 0 0 0.5101 -0.1004 -0.0353 C 0 0 0 0 0 0 -0.3933 -1.0888 0.2437 C 0 0 0 0 0 0 0.3314 -2.3137 0.2523 C 0 0 0 0 0 0 1.6284 -1.9852 -0.0224 C 0 0 0 0 0 0 1.7552 -0.6415 -0.2023 O 0 0 0 0 0 0 2.4661 4.2036 1.6555 C 0 0 0 0 0 0 2.5058 2.8871 2.4242 C 0 0 0 0 0 0 1.4888 2.4967 2.9883 O 0 0 0 0 0 0 3.6747 2.2234 2.4189 N 0 0 0 0 0 0 3.9440 0.9085 2.8859 C 0 0 0 0 0 0 2.9496 -0.0931 2.9984 C 0 0 0 0 0 0 3.2934 -1.3903 3.4222 C 0 0 0 0 0 0 4.6299 -1.7025 3.7324 C 0 0 0 0 0 0 5.6288 -0.7154 3.6156 C 0 0 0 0 0 0 5.2843 0.5830 3.1866 C 0 0 0 0 0 0 7.0693 -1.0508 3.9443 C 0 0 0 0 0 0 3.4096 6.4103 -2.9341 H 0 0 0 0 0 0 2.7184 8.0062 -3.1903 H 0 0 0 0 0 0 3.2002 7.5146 -1.5718 H 0 0 0 0 0 0 0.8808 6.3209 -3.2123 H 0 0 0 0 0 0 0.6986 7.4025 -1.8763 H 0 0 0 0 0 0 2.3267 1.6167 -0.6743 H 0 0 0 0 0 0 -1.4476 -0.9338 0.4246 H 0 0 0 0 0 0 -0.0484 -3.3080 0.4386 H 0 0 0 0 0 0 2.5425 -2.5540 -0.1199 H 0 0 0 0 0 0 3.4026 4.3743 1.1232 H 0 0 0 0 0 0 2.3811 5.0003 2.3962 H 0 0 0 0 0 0 4.4696 2.7203 2.0511 H 0 0 0 0 0 0 1.9163 0.1064 2.7543 H 0 0 0 0 0 0 2.5264 -2.1464 3.5065 H 0 0 0 0 0 0 4.8826 -2.7017 4.0580 H 0 0 0 0 0 0 6.0586 1.3308 3.0962 H 0 0 0 0 0 0 7.5971 -1.3690 3.0450 H 0 0 0 0 0 0 7.5861 -0.1850 4.3593 H 0 0 0 0 0 0 7.1250 -1.8561 4.6775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729370 > 6_S_8_4_19_7 > 1.01424 > 0.000145411 > 1 > 6_S_8_4_19_7 > 6_S_8_4_19_7 > ZINC02729370-2611 $$$$ ZINC02729728 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9237 1.6655 -0.2135 C 0 0 0 0 0 0 -1.5672 2.3169 -0.4322 C 0 0 0 0 0 0 -1.4716 3.3277 -1.1281 O 0 0 0 0 0 0 -0.5085 1.7180 0.1318 N 0 0 0 0 0 0 0.7597 2.3596 0.1916 N 0 0 0 0 0 0 1.7871 2.0698 -0.8072 C 0 0 2 0 0 0 2.0696 1.0163 -0.7705 H 0 0 0 0 0 0 2.9133 2.8736 -0.1980 C 0 0 0 0 0 0 4.0189 3.0016 -0.7241 O 0 0 0 0 0 0 2.5034 3.4023 0.9608 N 0 0 0 0 0 0 1.2189 3.0660 1.2597 C 0 0 0 0 0 0 0.3401 3.4185 2.6420 S 0 0 0 0 0 0 3.4209 4.0980 1.8798 C 0 0 0 0 0 0 4.2570 3.1444 2.7220 C 0 0 0 0 0 0 3.8295 2.7793 4.0160 C 0 0 0 0 0 0 4.5943 1.8856 4.7903 C 0 0 0 0 0 0 5.7914 1.3527 4.2749 C 0 0 0 0 0 0 6.2234 1.7156 2.9849 C 0 0 0 0 0 0 5.4586 2.6094 2.2108 C 0 0 0 0 0 0 1.4344 2.5262 -2.2425 C 0 0 0 0 0 0 0.6516 1.4684 -3.0128 C 0 0 0 0 0 0 1.1085 0.3310 -3.0954 O 0 0 0 0 0 0 -0.5253 1.8594 -3.5281 N 0 0 0 0 0 0 -1.4898 1.0908 -4.2295 C 0 0 0 0 0 0 -1.1694 -0.0645 -4.9817 C 0 0 0 0 0 0 -2.1807 -0.7685 -5.6640 C 0 0 0 0 0 0 -3.5147 -0.3222 -5.6077 C 0 0 0 0 0 0 -3.8370 0.8332 -4.8712 C 0 0 0 0 0 0 -2.8273 1.5388 -4.1888 C 0 0 0 0 0 0 -2.9682 0.7021 -0.7219 H 0 0 0 0 0 0 -3.1116 1.5144 0.8496 H 0 0 0 0 0 0 -3.7174 2.2978 -0.6120 H 0 0 0 0 0 0 -0.5734 0.9460 0.7798 H 0 0 0 0 0 0 4.0988 4.7284 1.3009 H 0 0 0 0 0 0 2.8932 4.7963 2.5306 H 0 0 0 0 0 0 2.9123 3.1827 4.4212 H 0 0 0 0 0 0 4.2618 1.6103 5.7807 H 0 0 0 0 0 0 6.3788 0.6681 4.8694 H 0 0 0 0 0 0 7.1426 1.3095 2.5880 H 0 0 0 0 0 0 5.7992 2.8818 1.2215 H 0 0 0 0 0 0 0.9155 3.4853 -2.2321 H 0 0 0 0 0 0 2.3518 2.6894 -2.8102 H 0 0 0 0 0 0 -0.8285 2.7825 -3.2452 H 0 0 0 0 0 0 -0.1528 -0.4227 -5.0523 H 0 0 0 0 0 0 -1.9290 -1.6511 -6.2340 H 0 0 0 0 0 0 -4.2886 -0.8636 -6.1331 H 0 0 0 0 0 0 -4.8594 1.1800 -4.8311 H 0 0 0 0 0 0 -3.0908 2.4240 -3.6269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729728 > 6_S_5_8_20_7 > -27.724 > 9.6423e-05 > 1 > 6_S_5_8_20_7 > 6_S_5_8_20_7 > ZINC02729728-2612 $$$$ ZINC02729729 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.7142 1.6546 4.6901 C 0 0 0 0 0 0 -6.6163 1.1195 3.7840 C 0 0 0 0 0 0 -6.8408 0.1806 3.0221 O 0 0 0 0 0 0 -5.4196 1.7170 3.8637 N 0 0 0 0 0 0 -4.3450 1.3055 3.0350 N 0 0 0 0 0 0 -3.6727 0.0363 3.3015 C 0 0 1 0 0 0 -4.3666 -0.7951 3.4358 H 0 0 0 0 0 0 -2.9565 -0.0895 1.9740 C 0 0 0 0 0 0 -2.2425 -1.0498 1.6821 O 0 0 0 0 0 0 -3.1869 1.0002 1.2314 N 0 0 0 0 0 0 -4.0068 1.8873 1.8562 C 0 0 0 0 0 0 -4.5209 3.3945 1.3378 S 0 0 0 0 0 0 -2.4615 1.2714 -0.0204 C 0 0 0 0 0 0 -1.0469 1.7798 0.2200 C 0 0 0 0 0 0 0.0261 0.8710 0.3377 C 0 0 0 0 0 0 1.3312 1.3417 0.5794 C 0 0 0 0 0 0 1.5699 2.7239 0.7044 C 0 0 0 0 0 0 0.5022 3.6345 0.5872 C 0 0 0 0 0 0 -0.8028 3.1635 0.3459 C 0 0 0 0 0 0 -2.6157 0.1452 4.4315 C 0 0 0 0 0 0 -3.1874 0.1690 5.8475 C 0 0 0 0 0 0 -4.3748 -0.0801 6.0351 O 0 0 0 0 0 0 -2.3170 0.4971 6.8184 N 0 0 0 0 0 0 -2.5376 0.6209 8.2178 C 0 0 0 0 0 0 -1.5927 1.3655 8.9570 C 0 0 0 0 0 0 -1.7333 1.5193 10.3498 C 0 0 0 0 0 0 -2.8171 0.9216 11.0194 C 0 0 0 0 0 0 -3.7570 0.1661 10.2941 C 0 0 0 0 0 0 -3.6184 0.0113 8.9012 C 0 0 0 0 0 0 -7.9010 2.7085 4.4850 H 0 0 0 0 0 0 -8.6415 1.1047 4.5276 H 0 0 0 0 0 0 -7.4295 1.5412 5.7363 H 0 0 0 0 0 0 -5.1987 2.5228 4.4282 H 0 0 0 0 0 0 -2.9963 1.9706 -0.6643 H 0 0 0 0 0 0 -2.4063 0.3515 -0.6058 H 0 0 0 0 0 0 -0.1492 -0.1919 0.2451 H 0 0 0 0 0 0 2.1491 0.6412 0.6658 H 0 0 0 0 0 0 2.5716 3.0856 0.8857 H 0 0 0 0 0 0 0.6834 4.6957 0.6786 H 0 0 0 0 0 0 -1.6157 3.8702 0.2552 H 0 0 0 0 0 0 -1.9511 -0.7190 4.3810 H 0 0 0 0 0 0 -1.9890 1.0254 4.2782 H 0 0 0 0 0 0 -1.3859 0.7290 6.5113 H 0 0 0 0 0 0 -0.7529 1.8329 8.4641 H 0 0 0 0 0 0 -1.0084 2.0959 10.9062 H 0 0 0 0 0 0 -2.9256 1.0382 12.0884 H 0 0 0 0 0 0 -4.5861 -0.3008 10.8060 H 0 0 0 0 0 0 -4.3504 -0.5887 8.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729729 > 6_R_5_8_20_7 > -24.2933 > 0.000118771 > 1 > 6_R_5_8_20_7 > 6_R_5_8_20_7 > ZINC02729729-2613 $$$$ ZINC02729748 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.6412 1.9070 4.9721 C 0 0 0 0 0 0 -6.7062 1.0822 4.1016 C 0 0 0 0 0 0 -7.0700 -0.0102 3.6660 O 0 0 0 0 0 0 -5.4850 1.5873 3.8758 N 0 0 0 0 0 0 -4.6271 1.0348 2.8848 N 0 0 0 0 0 0 -3.5899 0.0724 3.2526 C 0 0 2 0 0 0 -2.8799 0.5210 3.9495 H 0 0 0 0 0 0 -2.9123 -0.0400 1.9057 C 0 0 0 0 0 0 -1.9759 -0.8062 1.6782 O 0 0 0 0 0 0 -3.4963 0.8008 1.0444 N 0 0 0 0 0 0 -4.5060 1.5118 1.6165 C 0 0 0 0 0 0 -5.4348 2.7345 0.9462 S 0 0 0 0 0 0 -2.9572 1.0510 -0.3036 C 0 0 0 0 0 0 -1.7833 2.0204 -0.3053 C 0 0 0 0 0 0 -0.4743 1.5540 -0.0593 C 0 0 0 0 0 0 0.6089 2.4538 -0.0460 C 0 0 0 0 0 0 0.3891 3.8248 -0.2797 C 0 0 0 0 0 0 -0.9148 4.2947 -0.5280 C 0 0 0 0 0 0 -1.9979 3.3947 -0.5412 C 0 0 0 0 0 0 -4.1277 -1.2852 3.7629 C 0 0 0 0 0 0 -4.3825 -1.2834 5.2663 C 0 0 0 0 0 0 -3.4780 -0.9447 6.0254 O 0 0 0 0 0 0 -5.6190 -1.6291 5.6601 N 0 0 0 0 0 0 -6.1555 -1.6671 6.9726 C 0 0 0 0 0 0 -5.3688 -1.8854 8.1292 C 0 0 0 0 0 0 -5.9749 -1.9242 9.4002 C 0 0 0 0 0 0 -7.3657 -1.7543 9.5254 C 0 0 0 0 0 0 -8.1540 -1.5498 8.3783 C 0 0 0 0 0 0 -7.5518 -1.5109 7.1057 C 0 0 0 0 0 0 -7.9459 -1.7908 10.7471 F 0 0 0 0 0 0 -7.2564 1.9702 5.9901 H 0 0 0 0 0 0 -7.7498 2.9149 4.5713 H 0 0 0 0 0 0 -8.6297 1.4485 5.0092 H 0 0 0 0 0 0 -5.2035 2.5208 4.1403 H 0 0 0 0 0 0 -3.7270 1.4054 -0.9904 H 0 0 0 0 0 0 -2.6226 0.1066 -0.7374 H 0 0 0 0 0 0 -0.2948 0.5032 0.1209 H 0 0 0 0 0 0 1.6088 2.0907 0.1426 H 0 0 0 0 0 0 1.2202 4.5150 -0.2711 H 0 0 0 0 0 0 -1.0855 5.3458 -0.7100 H 0 0 0 0 0 0 -2.9947 3.7658 -0.7331 H 0 0 0 0 0 0 -5.0124 -1.5911 3.2035 H 0 0 0 0 0 0 -3.3820 -2.0625 3.5896 H 0 0 0 0 0 0 -6.2919 -1.7250 4.9097 H 0 0 0 0 0 0 -4.3006 -2.0306 8.0620 H 0 0 0 0 0 0 -5.3738 -2.0871 10.2823 H 0 0 0 0 0 0 -9.2217 -1.4246 8.4797 H 0 0 0 0 0 0 -8.1714 -1.3521 6.2343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729748 > 6_S_5_8_20_7 > -32.3844 > 9.29745e-05 > 1 > 6_S_5_8_20_7 > 6_S_5_8_20_7 > ZINC02729748-2614 $$$$ ZINC02729749 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5629 1.5894 -0.5283 C 0 0 0 0 0 0 -1.0985 1.9799 -0.6530 C 0 0 0 0 0 0 -0.7110 2.6445 -1.6122 O 0 0 0 0 0 0 -0.2740 1.5498 0.3100 N 0 0 0 0 0 0 1.1047 1.8811 0.3057 N 0 0 0 0 0 0 1.9880 1.3265 -0.7161 C 0 0 1 0 0 0 1.6574 1.5670 -1.7273 H 0 0 0 0 0 0 3.2164 2.1441 -0.3869 C 0 0 0 0 0 0 4.2752 2.0413 -1.0081 O 0 0 0 0 0 0 2.9599 2.9438 0.6551 N 0 0 0 0 0 0 1.6900 2.7955 1.1207 C 0 0 0 0 0 0 0.9522 3.5445 2.4239 S 0 0 0 0 0 0 4.0090 3.7321 1.3227 C 0 0 0 0 0 0 4.9199 2.8791 2.1936 C 0 0 0 0 0 0 4.5653 2.6040 3.5310 C 0 0 0 0 0 0 5.3968 1.7993 4.3337 C 0 0 0 0 0 0 6.5864 1.2650 3.8024 C 0 0 0 0 0 0 6.9439 1.5364 2.4677 C 0 0 0 0 0 0 6.1126 2.3414 1.6651 C 0 0 0 0 0 0 2.2775 -0.1825 -0.5257 C 0 0 0 0 0 0 1.1644 -1.0709 -1.0711 C 0 0 0 0 0 0 0.1703 -1.2700 -0.3766 O 0 0 0 0 0 0 1.3681 -1.6156 -2.2835 N 0 0 0 0 0 0 0.4951 -2.4389 -3.0451 C 0 0 0 0 0 0 1.0733 -3.2453 -4.0496 C 0 0 0 0 0 0 0.2646 -4.0692 -4.8567 C 0 0 0 0 0 0 -1.1297 -4.0865 -4.6734 C 0 0 0 0 0 0 -1.7168 -3.2761 -3.6854 C 0 0 0 0 0 0 -0.9115 -2.4512 -2.8761 C 0 0 0 0 0 0 -1.9048 -4.8779 -5.4503 F 0 0 0 0 0 0 -2.6656 0.5043 -0.5022 H 0 0 0 0 0 0 -2.9924 2.0068 0.3823 H 0 0 0 0 0 0 -3.1312 1.9667 -1.3788 H 0 0 0 0 0 0 -0.5403 1.0023 1.1161 H 0 0 0 0 0 0 4.6161 4.2268 0.5621 H 0 0 0 0 0 0 3.6016 4.5498 1.9181 H 0 0 0 0 0 0 3.6549 3.0109 3.9479 H 0 0 0 0 0 0 5.1217 1.5942 5.3582 H 0 0 0 0 0 0 7.2251 0.6493 4.4190 H 0 0 0 0 0 0 7.8564 1.1277 2.0584 H 0 0 0 0 0 0 6.3912 2.5405 0.6397 H 0 0 0 0 0 0 3.2110 -0.4501 -1.0236 H 0 0 0 0 0 0 2.4286 -0.4129 0.5301 H 0 0 0 0 0 0 2.2736 -1.4514 -2.6948 H 0 0 0 0 0 0 2.1417 -3.2479 -4.2081 H 0 0 0 0 0 0 0.7093 -4.6905 -5.6198 H 0 0 0 0 0 0 -2.7884 -3.2866 -3.5525 H 0 0 0 0 0 0 -1.3969 -1.8307 -2.1379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02729749 > 6_R_5_8_20_7 > -29.8297 > 0.000119508 > 1 > 6_R_5_8_20_7 > 6_R_5_8_20_7 > ZINC02729749-2615 $$$$ ZINC02729789 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.7298 4.6506 4.1665 C 0 0 0 0 0 0 -6.9338 5.2468 3.0238 C 0 0 0 0 0 0 -7.5723 6.0577 2.0642 C 0 0 0 0 0 0 -6.8285 6.6167 1.0079 C 0 0 0 0 0 0 -5.4470 6.3655 0.9032 C 0 0 0 0 0 0 -4.8005 5.5442 1.8566 C 0 0 0 0 0 0 -5.5498 4.9991 2.9208 C 0 0 0 0 0 0 -3.4123 5.2548 1.8257 N 0 0 0 0 0 0 -2.5869 5.2037 0.7678 C 0 0 0 0 0 0 -2.9147 5.4553 -0.3892 O 0 0 0 0 0 0 -1.1570 4.7564 1.0512 C 0 0 0 0 0 0 -0.7379 3.5442 0.1864 C 0 0 1 0 0 0 -1.1138 3.6215 -0.8352 H 0 0 0 0 0 0 0.7616 3.3650 0.1161 C 0 0 0 0 0 0 1.5350 4.2481 -0.2549 O 0 0 0 0 0 0 1.0792 2.1296 0.5199 N 0 0 0 0 0 0 -0.0156 1.3981 0.8647 C 0 0 0 0 0 0 -0.0955 -0.2107 1.3260 S 0 0 0 0 0 0 -1.0771 2.2425 0.7592 N 0 0 0 0 0 0 -2.4364 1.8578 0.9263 N 0 0 0 0 0 0 -3.0616 1.9994 2.1040 C 0 0 0 0 0 0 -2.5979 2.6626 3.0315 O 0 0 0 0 0 0 -4.4218 1.3345 2.2461 C 0 0 0 0 0 0 2.4444 1.5879 0.4053 C 0 0 0 0 0 0 2.7802 1.1113 -1.0010 C 0 0 0 0 0 0 2.6088 -0.2447 -1.3507 C 0 0 0 0 0 0 2.9048 -0.6840 -2.6555 C 0 0 0 0 0 0 3.3746 0.2304 -3.6176 C 0 0 0 0 0 0 3.5493 1.5844 -3.2730 C 0 0 0 0 0 0 3.2535 2.0235 -1.9681 C 0 0 0 0 0 0 -7.7288 5.3293 5.0197 H 0 0 0 0 0 0 -8.7641 4.4729 3.8702 H 0 0 0 0 0 0 -7.3036 3.6985 4.4841 H 0 0 0 0 0 0 -8.6318 6.2587 2.1356 H 0 0 0 0 0 0 -7.3165 7.2432 0.2757 H 0 0 0 0 0 0 -4.8987 6.8159 0.0888 H 0 0 0 0 0 0 -5.0640 4.3785 3.6609 H 0 0 0 0 0 0 -3.0297 4.8790 2.6837 H 0 0 0 0 0 0 -0.9996 4.5541 2.1111 H 0 0 0 0 0 0 -0.5239 5.6124 0.8127 H 0 0 0 0 0 0 -2.7526 1.2485 0.1855 H 0 0 0 0 0 0 -5.1528 1.8268 1.6044 H 0 0 0 0 0 0 -4.3658 0.2798 1.9762 H 0 0 0 0 0 0 -4.7724 1.4035 3.2762 H 0 0 0 0 0 0 3.1619 2.3616 0.6857 H 0 0 0 0 0 0 2.6241 0.7825 1.1186 H 0 0 0 0 0 0 2.2489 -0.9549 -0.6197 H 0 0 0 0 0 0 2.7719 -1.7238 -2.9170 H 0 0 0 0 0 0 3.6029 -0.1067 -4.6183 H 0 0 0 0 0 0 3.9115 2.2876 -4.0090 H 0 0 0 0 0 0 3.3911 3.0652 -1.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02729789 > 12_S_19_14_11_13 > -28.3664 > 8.16125e-05 > 1 > 12_S_19_14_11_13 > 12_S_19_14_11_13 > ZINC02729789-2616 $$$$ ZINC02729790 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0774 4.0505 6.4676 C 0 0 0 0 0 0 -0.8541 3.0699 5.6131 C 0 0 0 0 0 0 -2.0778 2.5445 6.0740 C 0 0 0 0 0 0 -2.7934 1.6275 5.2811 C 0 0 0 0 0 0 -2.2929 1.2353 4.0248 C 0 0 0 0 0 0 -1.0704 1.7660 3.5504 C 0 0 0 0 0 0 -0.3515 2.6736 4.3570 C 0 0 0 0 0 0 -0.4960 1.4112 2.3030 N 0 0 0 0 0 0 -1.1090 1.0036 1.1800 C 0 0 0 0 0 0 -2.3193 0.8245 1.0682 O 0 0 0 0 0 0 -0.2149 0.7982 -0.0379 C 0 0 0 0 0 0 -0.6854 1.6238 -1.2586 C 0 0 2 0 0 0 -1.7728 1.6332 -1.3510 H 0 0 0 0 0 0 -0.1137 1.1181 -2.5635 C 0 0 0 0 0 0 -0.2345 -0.0432 -2.9538 O 0 0 0 0 0 0 0.5247 2.1171 -3.1838 N 0 0 0 0 0 0 0.4724 3.2821 -2.4820 C 0 0 0 0 0 0 1.0431 4.7947 -2.9223 S 0 0 0 0 0 0 -0.1557 2.9854 -1.3123 N 0 0 0 0 0 0 -0.5171 3.9417 -0.3230 N 0 0 0 0 0 0 0.2759 4.1906 0.7291 C 0 0 0 0 0 0 1.2285 3.4726 1.0328 O 0 0 0 0 0 0 -0.0762 5.3956 1.5873 C 0 0 0 0 0 0 1.0432 1.9908 -4.5569 C 0 0 0 0 0 0 -0.0364 2.1493 -5.6185 C 0 0 0 0 0 0 -0.8228 1.0431 -6.0051 C 0 0 0 0 0 0 -1.8314 1.1943 -6.9762 C 0 0 0 0 0 0 -2.0583 2.4522 -7.5668 C 0 0 0 0 0 0 -1.2748 3.5584 -7.1860 C 0 0 0 0 0 0 -0.2663 3.4070 -6.2147 C 0 0 0 0 0 0 0.6181 3.5160 7.1151 H 0 0 0 0 0 0 0.4931 4.7423 5.8471 H 0 0 0 0 0 0 -0.7485 4.6378 7.0950 H 0 0 0 0 0 0 -2.4706 2.8371 7.0374 H 0 0 0 0 0 0 -3.7284 1.2200 5.6369 H 0 0 0 0 0 0 -2.8572 0.5220 3.4421 H 0 0 0 0 0 0 0.5890 3.0775 4.0089 H 0 0 0 0 0 0 0.4806 1.6517 2.1925 H 0 0 0 0 0 0 -0.2702 -0.2659 -0.2725 H 0 0 0 0 0 0 0.8320 1.0000 0.1909 H 0 0 0 0 0 0 -1.2466 4.5625 -0.6434 H 0 0 0 0 0 0 -1.0133 5.2225 2.1169 H 0 0 0 0 0 0 0.7041 5.5759 2.3271 H 0 0 0 0 0 0 -0.1757 6.2908 0.9732 H 0 0 0 0 0 0 1.8554 2.6924 -4.7516 H 0 0 0 0 0 0 1.5016 1.0073 -4.6781 H 0 0 0 0 0 0 -0.6565 0.0731 -5.5578 H 0 0 0 0 0 0 -2.4301 0.3436 -7.2682 H 0 0 0 0 0 0 -2.8311 2.5679 -8.3128 H 0 0 0 0 0 0 -1.4457 4.5241 -7.6392 H 0 0 0 0 0 0 0.3295 4.2626 -5.9296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02729790 > 12_R_19_14_11_13 > -28.3664 > 6.69572e-05 > 1 > 12_R_19_14_11_13 > 12_R_19_14_11_13 > ZINC02729790-2617 $$$$ ZINC02730059 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.2389 4.6116 -2.2306 C 0 0 0 0 0 0 6.2093 3.4973 -1.8712 C 0 0 0 0 0 0 6.7637 3.4859 -0.7742 O 0 0 0 0 0 0 6.4007 2.5432 -2.7908 N 0 0 0 0 0 0 7.3074 1.4731 -2.5748 N 0 0 0 0 0 0 7.0272 0.4688 -1.5515 C 0 0 2 0 0 0 6.9159 0.9104 -0.5603 H 0 0 0 0 0 0 8.3490 -0.2624 -1.6146 C 0 0 0 0 0 0 8.6050 -1.2468 -0.9198 O 0 0 0 0 0 0 9.1261 0.2942 -2.5514 N 0 0 0 0 0 0 8.5334 1.3637 -3.1484 C 0 0 0 0 0 0 9.1298 2.3563 -4.3578 S 0 0 0 0 0 0 10.5239 -0.1172 -2.7649 C 0 0 0 0 0 0 11.4482 0.3367 -1.6456 C 0 0 0 0 0 0 11.9399 1.6587 -1.6299 C 0 0 0 0 0 0 12.7823 2.0887 -0.5866 C 0 0 0 0 0 0 13.1350 1.1992 0.4466 C 0 0 0 0 0 0 12.6434 -0.1204 0.4363 C 0 0 0 0 0 0 11.8012 -0.5508 -0.6072 C 0 0 0 0 0 0 5.8547 -0.4753 -1.9119 C 0 0 0 0 0 0 4.4891 0.1556 -1.6618 C 0 0 0 0 0 0 3.9942 0.8594 -2.5397 O 0 0 0 0 0 0 3.8959 -0.1364 -0.4911 N 0 0 0 0 0 0 2.6595 0.3401 0.0227 C 0 0 0 0 0 0 2.0452 -0.4150 1.0426 C 0 0 0 0 0 0 0.8309 0.0113 1.6129 C 0 0 0 0 0 0 0.2102 1.2009 1.1867 C 0 0 0 0 0 0 0.8334 1.9680 0.1726 C 0 0 0 0 0 0 2.0481 1.5440 -0.4003 C 0 0 0 0 0 0 -0.9753 1.5399 1.8003 O 0 0 0 0 0 0 -1.6259 2.7327 1.3873 C 0 0 0 0 0 0 4.2534 4.2004 -2.4502 H 0 0 0 0 0 0 5.1404 5.3123 -1.4011 H 0 0 0 0 0 0 5.5951 5.1609 -3.1019 H 0 0 0 0 0 0 5.9703 2.5098 -3.7040 H 0 0 0 0 0 0 10.5607 -1.2061 -2.8310 H 0 0 0 0 0 0 10.9268 0.2266 -3.7177 H 0 0 0 0 0 0 11.6729 2.3486 -2.4181 H 0 0 0 0 0 0 13.1565 3.1022 -0.5794 H 0 0 0 0 0 0 13.7802 1.5299 1.2475 H 0 0 0 0 0 0 12.9092 -0.8025 1.2307 H 0 0 0 0 0 0 11.4186 -1.5617 -0.6019 H 0 0 0 0 0 0 5.9234 -1.3954 -1.3294 H 0 0 0 0 0 0 5.9165 -0.7797 -2.9577 H 0 0 0 0 0 0 4.3714 -0.8069 0.0920 H 0 0 0 0 0 0 2.4920 -1.3326 1.3958 H 0 0 0 0 0 0 0.3665 -0.5793 2.3889 H 0 0 0 0 0 0 0.4025 2.8907 -0.1837 H 0 0 0 0 0 0 2.4971 2.1665 -1.1593 H 0 0 0 0 0 0 -1.0034 3.6098 1.5695 H 0 0 0 0 0 0 -1.8972 2.6939 0.3315 H 0 0 0 0 0 0 -2.5454 2.8573 1.9591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02730059 > 6_S_5_8_20_7 > -26.3561 > 7.90116e-05 > 1 > 6_S_5_8_20_7 > 6_S_5_8_20_7 > ZINC02730059-2618 $$$$ ZINC02731558 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.2703 -6.7897 3.7131 C 0 0 0 0 0 0 6.7688 -5.8154 2.6841 C 0 0 0 0 0 0 8.0701 -5.2494 2.5765 C 0 0 0 0 0 0 8.1845 -4.4285 1.5462 N 0 0 0 0 0 0 6.9624 -4.4194 0.9685 N 0 0 0 0 0 0 6.0940 -5.2676 1.6291 C 0 0 0 0 0 0 6.7562 -3.6236 -0.2379 C 0 0 1 0 0 0 7.5967 -2.9307 -0.3042 H 0 0 0 0 0 0 6.8040 -4.5005 -1.4971 C 0 0 0 0 0 0 5.5189 -2.7744 -0.1800 C 0 0 0 0 0 0 4.2880 -3.2622 0.0326 N 0 0 0 0 0 0 3.3155 -2.2754 0.0080 N 0 0 0 0 0 0 3.8299 -1.0686 -0.2470 C 0 0 0 0 0 0 5.5679 -1.0410 -0.4855 S 0 0 0 0 0 0 3.1030 0.1085 -0.3384 N 0 0 0 0 0 0 1.8173 0.4470 -0.2188 C 0 0 0 0 0 0 0.7440 -0.4384 0.0657 C 0 0 0 0 0 0 -0.3418 0.3901 0.0843 C 0 0 0 0 0 0 0.1094 1.6685 -0.1813 N 0 0 0 0 0 0 1.4481 1.7018 -0.3689 N 0 0 0 0 0 0 -0.6565 2.8978 -0.2604 C 0 0 0 0 0 0 -0.9623 3.4380 1.1288 C 0 0 0 0 0 0 0.0062 4.2327 1.7797 C 0 0 0 0 0 0 -0.2402 4.7488 3.0662 C 0 0 0 0 0 0 -1.4592 4.4715 3.7124 C 0 0 0 0 0 0 -2.4273 3.6749 3.0716 C 0 0 0 0 0 0 -2.1848 3.1551 1.7848 C 0 0 0 0 0 0 -3.3990 2.1711 1.0467 Cl 0 0 0 0 0 0 6.3674 -7.8202 3.3707 H 0 0 0 0 0 0 6.8239 -6.7086 4.6488 H 0 0 0 0 0 0 5.2187 -6.6263 3.9499 H 0 0 0 0 0 0 8.9313 -5.4140 3.2083 H 0 0 0 0 0 0 5.0753 -5.4116 1.2984 H 0 0 0 0 0 0 7.7306 -5.0739 -1.5356 H 0 0 0 0 0 0 5.9727 -5.2058 -1.5167 H 0 0 0 0 0 0 6.7484 -3.8928 -2.4002 H 0 0 0 0 0 0 3.6688 0.9164 -0.5361 H 0 0 0 0 0 0 0.7638 -1.5049 0.2337 H 0 0 0 0 0 0 -1.3858 0.1809 0.2655 H 0 0 0 0 0 0 -0.0876 3.6385 -0.8244 H 0 0 0 0 0 0 -1.5649 2.7145 -0.8334 H 0 0 0 0 0 0 0.9485 4.4390 1.2915 H 0 0 0 0 0 0 0.5084 5.3540 3.5578 H 0 0 0 0 0 0 -1.6502 4.8650 4.7003 H 0 0 0 0 0 0 -3.3608 3.4574 3.5696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC02731558 > 7_S_5_10_9_8 > -26.6415 > 0.000121352 > 1 > 7_S_5_10_9_8 > 7_S_5_10_9_8 > ZINC02731558-2619 $$$$ ZINC02732218 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.9776 1.1821 -1.1798 C 0 0 0 0 0 0 -3.8834 1.8509 -0.5718 O 0 0 0 0 0 0 -2.6785 1.1867 -0.4735 C 0 0 0 0 0 0 -2.4541 -0.1178 -1.0023 C 0 0 0 0 0 0 -1.2026 -0.7561 -0.8595 C 0 0 0 0 0 0 -0.1816 -0.0698 -0.1830 C 0 0 0 0 0 0 -0.3866 1.1920 0.3321 C 0 0 0 0 0 0 -1.6230 1.8550 0.2009 C 0 0 0 0 0 0 -1.8092 3.1001 0.7432 O 0 0 0 0 0 0 -1.7829 4.1471 -0.2126 C 0 0 0 0 0 0 0.8611 1.6063 0.9768 C 0 0 0 0 0 0 1.0976 2.6806 1.5263 O 0 0 0 0 0 0 1.7511 0.5732 0.8550 O 0 0 0 0 0 0 1.2197 -0.4977 0.1090 C 0 0 1 0 0 0 1.7970 -0.6045 -0.8107 H 0 0 0 0 0 0 1.2416 -1.7670 0.8080 N 0 0 0 0 0 0 2.3775 -2.3729 1.1671 C 0 0 0 0 0 0 3.6260 -2.2399 0.5017 C 0 0 0 0 0 0 4.4464 -3.0547 1.2302 C 0 0 0 0 0 0 3.6885 -3.6094 2.2450 N 0 0 0 0 0 0 2.4017 -3.2013 2.1882 N 0 0 0 0 0 0 4.0914 -4.5595 3.2682 C 0 0 0 0 0 0 5.4570 -4.2206 3.8440 C 0 0 0 0 0 0 6.5693 -5.0492 3.5815 C 0 0 0 0 0 0 7.8328 -4.7250 4.1142 C 0 0 0 0 0 0 7.9898 -3.5742 4.9101 C 0 0 0 0 0 0 6.8822 -2.7464 5.1747 C 0 0 0 0 0 0 5.6179 -3.0689 4.6439 C 0 0 0 0 0 0 9.5380 -3.1790 5.5585 Cl 0 0 0 0 0 0 -4.7729 0.9529 -2.2263 H 0 0 0 0 0 0 -5.2289 0.2631 -0.6486 H 0 0 0 0 0 0 -5.8542 1.8291 -1.1503 H 0 0 0 0 0 0 -3.2329 -0.6545 -1.5210 H 0 0 0 0 0 0 -1.0329 -1.7468 -1.2565 H 0 0 0 0 0 0 -0.8453 4.1450 -0.7703 H 0 0 0 0 0 0 -2.6097 4.0725 -0.9193 H 0 0 0 0 0 0 -1.8657 5.1063 0.2979 H 0 0 0 0 0 0 0.4686 -1.9381 1.4337 H 0 0 0 0 0 0 3.8879 -1.6464 -0.3604 H 0 0 0 0 0 0 5.4965 -3.2826 1.1185 H 0 0 0 0 0 0 3.3530 -4.5612 4.0719 H 0 0 0 0 0 0 4.0910 -5.5585 2.8312 H 0 0 0 0 0 0 6.4612 -5.9356 2.9731 H 0 0 0 0 0 0 8.6847 -5.3586 3.9148 H 0 0 0 0 0 0 7.0043 -1.8636 5.7853 H 0 0 0 0 0 0 4.7713 -2.4277 4.8478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02732218 > 14_R_13_16_6_15 > 10.6409 > 0.000104958 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC02732218-2620 $$$$ ZINC02734687 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.6469 0.3193 0.0196 C 0 0 0 0 0 0 3.6497 1.4826 -0.0421 C 0 0 0 0 0 0 2.2221 1.0566 0.3285 C 0 0 0 0 0 0 1.2291 2.2250 0.2644 C 0 0 0 0 0 0 -0.1127 1.7729 0.6279 N 0 0 1 0 0 0 -1.3788 2.9212 0.7633 S 0 0 0 0 0 0 -2.5686 2.1814 1.2040 O 0 0 0 0 0 0 -0.8580 4.0618 1.5304 O 0 0 0 0 0 0 -1.6304 3.4237 -0.9374 C 0 0 0 0 0 0 -1.1390 4.6648 -1.3839 C 0 0 0 0 0 0 -1.3250 5.0468 -2.7275 C 0 0 0 0 0 0 -1.9904 4.1871 -3.6299 C 0 0 0 0 0 0 -2.4948 2.9470 -3.1637 C 0 0 0 0 0 0 -2.3116 2.5656 -1.8197 C 0 0 0 0 0 0 -2.1548 4.6402 -4.9658 N 0 0 0 0 0 0 -2.3340 3.9159 -6.0843 C 0 0 0 0 0 0 -2.3846 2.6889 -6.1256 O 0 0 0 0 0 0 -2.4699 4.7421 -7.3294 C 0 0 0 0 0 0 -3.4501 5.7617 -7.3753 C 0 0 0 0 0 0 -3.6221 6.5417 -8.5350 C 0 0 0 0 0 0 -2.8152 6.3076 -9.6630 C 0 0 0 0 0 0 -1.8379 5.2954 -9.6275 C 0 0 0 0 0 0 -1.6585 4.5105 -8.4707 C 0 0 0 0 0 0 -0.2714 3.2003 -8.4926 Br 0 0 0 0 0 0 4.3695 -0.4778 -0.6709 H 0 0 0 0 0 0 5.6506 0.6525 -0.2459 H 0 0 0 0 0 0 4.6950 -0.1075 1.0221 H 0 0 0 0 0 0 3.6572 1.9087 -1.0462 H 0 0 0 0 0 0 3.9809 2.2748 0.6310 H 0 0 0 0 0 0 2.2205 0.6348 1.3352 H 0 0 0 0 0 0 1.8982 0.2595 -0.3421 H 0 0 0 0 0 0 1.2073 2.6558 -0.7374 H 0 0 0 0 0 0 1.5332 3.0185 0.9498 H 0 0 0 0 0 0 -0.4297 0.9319 0.1505 H 0 0 0 0 0 0 -0.6228 5.3152 -0.6923 H 0 0 0 0 0 0 -0.9419 6.0019 -3.0569 H 0 0 0 0 0 0 -3.0322 2.2755 -3.8179 H 0 0 0 0 0 0 -2.6964 1.6229 -1.4584 H 0 0 0 0 0 0 -2.0464 5.6294 -5.1209 H 0 0 0 0 0 0 -4.0922 5.9370 -6.5234 H 0 0 0 0 0 0 -4.3790 7.3133 -8.5632 H 0 0 0 0 0 0 -2.9456 6.9014 -10.5564 H 0 0 0 0 0 0 -1.2147 5.1183 -10.4920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 M END > ZINC02734687 > 5.06191 > 0.000103255 > 1 > 5_S_6_4_34 > 5_S_6_4_34 > ZINC02734687-2621 $$$$ ZINC02734690 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.0209 -11.0678 1.9400 C 0 0 0 0 0 0 0.8107 -10.1427 2.8763 C 0 0 0 0 0 0 1.3594 -8.8897 2.1708 C 0 0 1 0 0 0 0.5276 -8.3657 1.6954 H 0 0 0 0 0 0 2.0281 -7.9210 3.1558 C 0 0 0 0 0 0 2.3308 -9.2822 1.1460 N 0 0 2 0 0 0 2.0292 -8.8887 -0.4982 S 0 0 0 0 0 0 0.6172 -9.1957 -0.7689 O 0 0 0 0 0 0 3.1027 -9.5151 -1.2801 O 0 0 0 0 0 0 2.2500 -7.1117 -0.5266 C 0 0 0 0 0 0 3.4633 -6.5608 -0.0771 C 0 0 0 0 0 0 3.6386 -5.1626 -0.0701 C 0 0 0 0 0 0 2.5990 -4.3094 -0.5208 C 0 0 0 0 0 0 1.3820 -4.8785 -0.9596 C 0 0 0 0 0 0 1.2054 -6.2766 -0.9637 C 0 0 0 0 0 0 2.6903 -2.8906 -0.5335 N 0 0 0 0 0 0 3.7666 -2.0974 -0.3956 C 0 0 0 0 0 0 4.9292 -2.4890 -0.3268 O 0 0 0 0 0 0 3.4639 -0.6261 -0.4381 C 0 0 0 0 0 0 4.3811 0.2601 -1.0460 C 0 0 0 0 0 0 4.1214 1.6447 -1.0829 C 0 0 0 0 0 0 2.9467 2.1567 -0.5011 C 0 0 0 0 0 0 2.0349 1.2843 0.1225 C 0 0 0 0 0 0 2.2926 -0.1011 0.1596 C 0 0 0 0 0 0 2.6273 3.8506 -0.5450 Cl 0 0 0 0 0 0 0.6476 -11.4686 1.1430 H 0 0 0 0 0 0 -0.3955 -11.9135 2.4874 H 0 0 0 0 0 0 -0.8073 -10.5368 1.4694 H 0 0 0 0 0 0 1.6228 -10.7001 3.3456 H 0 0 0 0 0 0 0.1513 -9.8339 3.6889 H 0 0 0 0 0 0 2.3877 -7.0252 2.6491 H 0 0 0 0 0 0 1.3268 -7.5985 3.9261 H 0 0 0 0 0 0 2.8797 -8.3837 3.6560 H 0 0 0 0 0 0 2.5675 -10.2711 1.1996 H 0 0 0 0 0 0 4.2494 -7.2190 0.2636 H 0 0 0 0 0 0 4.5791 -4.7735 0.2907 H 0 0 0 0 0 0 0.5720 -4.2511 -1.3025 H 0 0 0 0 0 0 0.2765 -6.7142 -1.3000 H 0 0 0 0 0 0 1.8332 -2.3914 -0.7048 H 0 0 0 0 0 0 5.2902 -0.1256 -1.4873 H 0 0 0 0 0 0 4.8256 2.3155 -1.5534 H 0 0 0 0 0 0 1.1410 1.6836 0.5794 H 0 0 0 0 0 0 1.5909 -0.7487 0.6649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02734690 > 3_R_6_2_5_4 > -5.36776 > 9.32601e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_34 > 3_R_6_2_5_4 > 6_R_7_3_34 > ZINC02734690-2622 $$$$ ZINC02734691 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.3896 2.1765 3.4589 C 0 0 0 0 0 0 -0.6695 3.2837 3.5585 C 0 0 0 0 0 0 -1.2594 3.6908 2.1968 C 0 0 2 0 0 0 -0.4428 3.9761 1.5315 H 0 0 0 0 0 0 -2.2088 4.8902 2.3124 C 0 0 0 0 0 0 -1.9839 2.5625 1.6079 N 0 0 1 0 0 0 -1.7396 2.1289 -0.0361 S 0 0 0 0 0 0 -1.7217 3.3705 -0.8225 O 0 0 0 0 0 0 -2.6940 1.0511 -0.3297 O 0 0 0 0 0 0 -0.0926 1.4248 -0.0114 C 0 0 0 0 0 0 1.0221 2.2378 -0.2877 C 0 0 0 0 0 0 2.3181 1.6877 -0.2383 C 0 0 0 0 0 0 2.5019 0.3209 0.0890 C 0 0 0 0 0 0 1.3722 -0.4898 0.3382 C 0 0 0 0 0 0 0.0760 0.0612 0.2937 C 0 0 0 0 0 0 3.7786 -0.2983 0.1391 N 0 0 0 0 0 0 4.9776 0.2670 0.3585 C 0 0 0 0 0 0 5.1500 1.4446 0.6664 O 0 0 0 0 0 0 6.1369 -0.6881 0.3194 C 0 0 0 0 0 0 6.1754 -1.7559 -0.6095 C 0 0 0 0 0 0 7.2791 -2.6323 -0.6405 C 0 0 0 0 0 0 8.3558 -2.4449 0.2467 C 0 0 0 0 0 0 8.3328 -1.3758 1.1616 C 0 0 0 0 0 0 7.2306 -0.4983 1.1934 C 0 0 0 0 0 0 9.7034 -3.5199 0.2068 Cl 0 0 0 0 0 0 0.8211 1.9667 4.4379 H 0 0 0 0 0 0 -0.0322 1.2453 3.0822 H 0 0 0 0 0 0 1.2057 2.4683 2.7968 H 0 0 0 0 0 0 -0.2082 4.1585 4.0197 H 0 0 0 0 0 0 -1.4654 2.9741 4.2377 H 0 0 0 0 0 0 -2.6031 5.1708 1.3344 H 0 0 0 0 0 0 -3.0579 4.6695 2.9601 H 0 0 0 0 0 0 -1.6961 5.7623 2.7191 H 0 0 0 0 0 0 -2.0745 1.7442 2.2053 H 0 0 0 0 0 0 0.8764 3.2799 -0.5336 H 0 0 0 0 0 0 3.1576 2.3309 -0.4605 H 0 0 0 0 0 0 1.4873 -1.5377 0.5755 H 0 0 0 0 0 0 -0.7916 -0.5521 0.4906 H 0 0 0 0 0 0 3.7980 -1.3011 0.0526 H 0 0 0 0 0 0 5.3716 -1.9043 -1.3162 H 0 0 0 0 0 0 7.3073 -3.4462 -1.3504 H 0 0 0 0 0 0 9.1637 -1.2267 1.8358 H 0 0 0 0 0 0 7.2240 0.3267 1.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02734691 > 3_S_6_2_5_4 > -6.17019 > 5.72578e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_34 > 3_S_6_2_5_4 > 6_S_7_3_34 > ZINC02734691-2623 $$$$ ZINC02734698 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8182 -5.2720 2.6751 C 0 0 0 0 0 0 -4.5626 -3.8757 2.6587 O 0 0 0 0 0 0 -5.6391 -3.0110 2.6137 C 0 0 0 0 0 0 -6.9931 -3.4272 2.6389 C 0 0 0 0 0 0 -8.0306 -2.4766 2.5901 C 0 0 0 0 0 0 -7.7278 -1.1047 2.5173 C 0 0 0 0 0 0 -6.3868 -0.6794 2.4922 C 0 0 0 0 0 0 -5.3419 -1.6320 2.5383 C 0 0 0 0 0 0 -3.9617 -1.3138 2.5208 N 0 0 0 0 0 0 -3.3218 -0.1463 2.3425 C 0 0 0 0 0 0 -3.8789 0.9423 2.2145 O 0 0 0 0 0 0 -1.7831 -0.2274 2.3377 C 0 0 2 0 0 0 -1.4471 0.8098 2.3943 H 0 0 0 0 0 0 -1.2617 -0.8256 1.0040 C 0 0 2 0 0 0 -1.9971 -0.6239 0.2229 H 0 0 0 0 0 0 -1.1705 -2.2900 1.0809 N 0 0 0 0 0 0 -0.8073 -2.9921 2.1794 C 0 0 0 0 0 0 -0.4858 -4.6098 2.1343 S 0 0 0 0 0 0 -0.7527 -2.2710 3.3249 N 0 0 0 0 0 0 -1.1963 -0.9609 3.5439 C 0 0 0 0 0 0 -1.0534 -0.4000 4.7569 C 0 0 0 0 0 0 0.0306 -0.1384 0.5433 C 0 0 0 0 0 0 1.3031 -0.7135 0.7665 C 0 0 0 0 0 0 2.4705 -0.0528 0.3408 C 0 0 0 0 0 0 2.3848 1.1913 -0.3112 C 0 0 0 0 0 0 1.1215 1.7857 -0.5431 C 0 0 0 0 0 0 -0.0391 1.1123 -0.1134 C 0 0 0 0 0 0 -1.2372 1.7127 -0.3537 O 0 0 0 0 0 0 0.9320 3.0002 -1.1704 O 0 0 0 0 0 0 2.0809 3.7056 -1.6167 C 0 0 0 0 0 0 -5.3691 -5.5874 1.7880 H 0 0 0 0 0 0 -3.8699 -5.8098 2.6823 H 0 0 0 0 0 0 -5.3707 -5.5655 3.5686 H 0 0 0 0 0 0 -7.2625 -4.4703 2.6962 H 0 0 0 0 0 0 -9.0611 -2.8005 2.6095 H 0 0 0 0 0 0 -8.5233 -0.3745 2.4810 H 0 0 0 0 0 0 -6.1862 0.3797 2.4391 H 0 0 0 0 0 0 -3.3708 -2.1283 2.6117 H 0 0 0 0 0 0 -1.2430 -2.8051 0.2149 H 0 0 0 0 0 0 -0.4170 -2.7735 4.1345 H 0 0 0 0 0 0 -1.3758 0.6164 4.9369 H 0 0 0 0 0 0 -0.6183 -0.9348 5.5887 H 0 0 0 0 0 0 1.4050 -1.6632 1.2685 H 0 0 0 0 0 0 3.4368 -0.5032 0.5172 H 0 0 0 0 0 0 3.3012 1.6680 -0.6223 H 0 0 0 0 0 0 -1.0777 2.5469 -0.7759 H 0 0 0 0 0 0 2.7403 3.9601 -0.7857 H 0 0 0 0 0 0 2.6383 3.1316 -2.3582 H 0 0 0 0 0 0 1.7707 4.6382 -2.0879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02734698 > 12_R_10_20_14_13 > 14_S_16_22_12_15 > 8.80016 > 0.000118315 > 1 > 12_R_10_20_14_13 > 14_S_16_22_12_15 > 12_R_10_20_14_13 > 14_S_16_22_12_15 > ZINC02734698-2624 $$$$ ZINC02735029 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9292 6.9456 -2.4051 C 0 0 0 0 0 0 -0.5857 5.8515 -1.3871 C 0 0 0 0 0 0 -0.9239 4.4435 -1.8971 C 0 0 0 0 0 0 -0.5781 3.3534 -0.8736 C 0 0 0 0 0 0 -0.9129 2.0329 -1.4041 N 0 0 1 0 0 0 -0.4917 0.6344 -0.5058 S 0 0 0 0 0 0 -0.8866 -0.5207 -1.3225 O 0 0 0 0 0 0 0.8930 0.8093 -0.0445 O 0 0 0 0 0 0 -1.5959 0.7303 0.9013 C 0 0 0 0 0 0 -1.1124 1.1785 2.1448 C 0 0 0 0 0 0 -1.9900 1.2671 3.2438 C 0 0 0 0 0 0 -3.3518 0.9194 3.1016 C 0 0 0 0 0 0 -3.8229 0.4547 1.8482 C 0 0 0 0 0 0 -2.9456 0.3636 0.7493 C 0 0 0 0 0 0 -4.1729 1.0191 4.2554 N 0 0 0 0 0 0 -5.5104 1.1403 4.3451 C 0 0 0 0 0 0 -6.2635 1.1941 3.3760 O 0 0 0 0 0 0 -6.1149 1.2258 5.7548 C 0 0 0 0 0 0 -5.0792 1.4931 6.8428 C 0 0 0 0 0 0 -4.5135 0.4199 7.5656 C 0 0 0 0 0 0 -3.5494 0.6689 8.5621 C 0 0 0 0 0 0 -3.1493 1.9890 8.8437 C 0 0 0 0 0 0 -3.7149 3.0618 8.1289 C 0 0 0 0 0 0 -4.6791 2.8161 7.1318 C 0 0 0 0 0 0 -1.9662 2.2912 10.0607 Cl 0 0 0 0 0 0 -1.9935 6.9466 -2.6424 H 0 0 0 0 0 0 -0.6760 7.9324 -2.0163 H 0 0 0 0 0 0 -0.3785 6.8062 -3.3361 H 0 0 0 0 0 0 -1.1228 6.0446 -0.4575 H 0 0 0 0 0 0 0.4769 5.9071 -1.1459 H 0 0 0 0 0 0 -0.3802 4.2548 -2.8245 H 0 0 0 0 0 0 -1.9852 4.3946 -2.1445 H 0 0 0 0 0 0 -1.1189 3.5167 0.0594 H 0 0 0 0 0 0 0.4874 3.3802 -0.6374 H 0 0 0 0 0 0 -1.8481 1.9483 -1.7966 H 0 0 0 0 0 0 -0.0715 1.4498 2.2474 H 0 0 0 0 0 0 -1.6067 1.6113 4.1938 H 0 0 0 0 0 0 -4.8510 0.1535 1.7096 H 0 0 0 0 0 0 -3.2983 0.0062 -0.2073 H 0 0 0 0 0 0 -3.6963 1.0749 5.1442 H 0 0 0 0 0 0 -6.8664 2.0163 5.7661 H 0 0 0 0 0 0 -6.6436 0.2952 5.9631 H 0 0 0 0 0 0 -4.8147 -0.5984 7.3619 H 0 0 0 0 0 0 -3.1164 -0.1519 9.1155 H 0 0 0 0 0 0 -3.4088 4.0741 8.3499 H 0 0 0 0 0 0 -5.1083 3.6481 6.5908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02735029 > -3.65558 > 9.5413e-05 > 1 > 5_S_6_4_35 > 5_S_6_4_35 > ZINC02735029-2625 $$$$ ZINC02735160 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.8401 6.9605 -2.3493 C 0 0 0 0 0 0 -0.5197 5.8434 -1.3489 C 0 0 0 0 0 0 -0.8965 4.4521 -1.8770 C 0 0 0 0 0 0 -0.5736 3.3388 -0.8711 C 0 0 0 0 0 0 -0.9449 2.0352 -1.4184 N 0 0 1 0 0 0 -0.5549 0.6135 -0.5427 S 0 0 0 0 0 0 -0.9834 -0.5192 -1.3737 O 0 0 0 0 0 0 0.8360 0.7463 -0.0865 O 0 0 0 0 0 0 -1.6492 0.7169 0.8717 C 0 0 0 0 0 0 -1.1483 1.1359 2.1185 C 0 0 0 0 0 0 -2.0176 1.2305 3.2235 C 0 0 0 0 0 0 -3.3883 0.9181 3.0842 C 0 0 0 0 0 0 -3.8771 0.4825 1.8271 C 0 0 0 0 0 0 -3.0082 0.3854 0.7221 C 0 0 0 0 0 0 -4.2008 1.0214 4.2438 N 0 0 0 0 0 0 -5.5342 1.1758 4.3420 C 0 0 0 0 0 0 -6.2901 1.2636 3.3776 O 0 0 0 0 0 0 -6.1299 1.2549 5.7558 C 0 0 0 0 0 0 -5.0851 1.4989 6.8407 C 0 0 0 0 0 0 -4.5345 0.4124 7.5555 C 0 0 0 0 0 0 -3.5631 0.6402 8.5499 C 0 0 0 0 0 0 -3.1407 1.9519 8.8373 C 0 0 0 0 0 0 -3.6907 3.0378 8.1305 C 0 0 0 0 0 0 -4.6622 2.8136 7.1354 C 0 0 0 0 0 0 -1.8253 2.2563 10.1763 Br 0 0 0 0 0 0 -1.9053 6.9921 -2.5808 H 0 0 0 0 0 0 -0.5597 7.9348 -1.9480 H 0 0 0 0 0 0 -0.2979 6.8204 -3.2852 H 0 0 0 0 0 0 -1.0469 6.0369 -0.4138 H 0 0 0 0 0 0 0.5452 5.8684 -1.1127 H 0 0 0 0 0 0 -0.3626 4.2628 -2.8100 H 0 0 0 0 0 0 -1.9599 4.4339 -2.1193 H 0 0 0 0 0 0 -1.1052 3.5025 0.0671 H 0 0 0 0 0 0 0.4935 3.3350 -0.6403 H 0 0 0 0 0 0 -1.8838 1.9801 -1.8072 H 0 0 0 0 0 0 -0.1005 1.3802 2.2190 H 0 0 0 0 0 0 -1.6210 1.5521 4.1760 H 0 0 0 0 0 0 -4.9130 0.2084 1.6902 H 0 0 0 0 0 0 -3.3745 0.0501 -0.2373 H 0 0 0 0 0 0 -3.7182 1.0521 5.1304 H 0 0 0 0 0 0 -6.8714 2.0545 5.7791 H 0 0 0 0 0 0 -6.6691 0.3289 5.9578 H 0 0 0 0 0 0 -4.8533 -0.5996 7.3475 H 0 0 0 0 0 0 -3.1411 -0.1898 9.0980 H 0 0 0 0 0 0 -3.3664 4.0432 8.3567 H 0 0 0 0 0 0 -5.0796 3.6555 6.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02735160 > -3.60501 > 8.31764e-05 > 1 > 5_S_6_4_35 > 5_S_6_4_35 > ZINC02735160-2626 $$$$ ZINC02736189 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2718 -3.0671 5.5780 C 0 0 0 0 0 0 0.3158 -4.4529 5.3324 C 0 0 0 0 0 0 0.3287 -4.9288 4.0074 C 0 0 0 0 0 0 0.2986 -4.0203 2.9330 C 0 0 0 0 0 0 0.2567 -2.6309 3.1681 C 0 0 0 0 0 0 0.2417 -2.1563 4.5032 C 0 0 0 0 0 0 0.2269 -1.8091 2.0095 N 0 0 0 0 0 0 0.2266 -0.4728 1.8930 C 0 0 0 0 0 0 0.2573 0.3126 2.8400 O 0 0 0 0 0 0 0.1891 0.0606 0.4573 C 0 0 0 0 0 0 0.1315 1.5298 0.4423 N 0 0 0 0 0 0 1.2336 2.2994 0.3417 C 0 0 0 0 0 0 2.3738 1.8347 0.2867 O 0 0 0 0 0 0 0.9131 3.7269 0.2871 C 0 0 0 0 0 0 1.8586 4.6882 0.2356 C 0 0 0 0 0 0 1.7339 6.1110 0.1719 C 0 0 0 0 0 0 2.6699 7.1108 0.1158 C 0 0 0 0 0 0 1.9585 8.3430 0.0610 C 0 0 0 0 0 0 0.6419 7.9883 0.1018 C 0 0 0 0 0 0 0.4778 6.6426 0.1552 O 0 0 0 0 0 0 -0.4617 8.8391 0.0488 N 0 0 0 0 0 0 -0.3971 10.1015 0.7836 C 0 0 0 0 0 0 -1.5570 11.0395 0.3989 C 0 0 0 0 0 0 -2.8020 10.3644 0.5412 O 0 0 0 0 0 0 -2.8820 9.2430 -0.3322 C 0 0 0 0 0 0 -1.7855 8.2204 0.0189 C 0 0 0 0 0 0 -0.8409 3.9196 0.2858 S 0 0 0 0 0 0 -1.0187 2.1991 0.3712 C 0 0 0 0 0 0 -2.1300 1.6705 0.3472 O 0 0 0 0 0 0 0.3098 -4.4817 1.6584 F 0 0 0 0 0 0 0.2604 -2.6977 6.5937 H 0 0 0 0 0 0 0.3386 -5.1492 6.1584 H 0 0 0 0 0 0 0.3613 -5.9899 3.8103 H 0 0 0 0 0 0 0.2056 -1.1027 4.7331 H 0 0 0 0 0 0 0.2119 -2.3296 1.1451 H 0 0 0 0 0 0 -0.6718 -0.3676 -0.0591 H 0 0 0 0 0 0 1.0692 -0.3005 -0.0774 H 0 0 0 0 0 0 2.8864 4.3506 0.2443 H 0 0 0 0 0 0 3.7410 6.9721 0.1085 H 0 0 0 0 0 0 2.3604 9.3426 -0.0043 H 0 0 0 0 0 0 -0.4383 9.8866 1.8524 H 0 0 0 0 0 0 0.5492 10.6095 0.5983 H 0 0 0 0 0 0 -1.4402 11.3980 -0.6253 H 0 0 0 0 0 0 -1.5549 11.9194 1.0425 H 0 0 0 0 0 0 -2.7888 9.5681 -1.3698 H 0 0 0 0 0 0 -3.8659 8.7842 -0.2329 H 0 0 0 0 0 0 -1.8027 7.4053 -0.7060 H 0 0 0 0 0 0 -1.9909 7.7806 0.9960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02736189 > -28.1076 > 7.28025e-05 > 1 > ZINC02736189-2627 $$$$ ZINC02738231 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4399 6.5604 -0.3012 C 0 0 0 0 0 0 4.1854 5.8876 0.9233 O 0 0 0 0 0 0 3.4593 4.7182 0.8840 C 0 0 0 0 0 0 3.2225 4.0732 2.1132 C 0 0 0 0 0 0 2.4899 2.8719 2.1689 C 0 0 0 0 0 0 1.9745 2.2916 0.9909 C 0 0 0 0 0 0 2.2120 2.9342 -0.2419 C 0 0 0 0 0 0 2.9458 4.1354 -0.3004 C 0 0 0 0 0 0 1.2179 1.0450 1.0444 C 0 0 0 0 0 0 0.0442 0.6581 0.4494 C 0 0 0 0 0 0 -0.1070 -0.6957 0.8906 C 0 0 0 0 0 0 0.8575 -1.0900 1.7081 N 0 0 0 0 0 0 1.6668 -0.0202 1.7890 N 0 0 0 0 0 0 2.5228 -0.0360 2.3270 H 0 0 0 0 0 0 -0.7838 1.4713 -0.4125 C 0 0 0 0 0 0 -1.6816 1.1508 -1.3754 C 0 0 0 0 0 0 -2.4087 2.2041 -2.0053 C 0 0 0 0 0 0 -3.0489 3.0274 -2.5069 N 0 0 0 0 0 0 -1.9558 -0.2062 -1.8522 C 0 0 0 0 0 0 -1.1301 -1.1166 -1.8512 O 0 0 0 0 0 0 -3.2030 -0.3582 -2.3486 N 0 0 0 0 0 0 -3.8148 -1.5248 -2.8837 C 0 0 0 0 0 0 -3.4122 -2.8432 -2.5564 C 0 0 0 0 0 0 -4.0850 -3.9496 -3.1105 C 0 0 0 0 0 0 -5.1684 -3.7527 -3.9859 C 0 0 0 0 0 0 -5.5829 -2.4465 -4.3045 C 0 0 0 0 0 0 -4.9123 -1.3380 -3.7520 C 0 0 0 0 0 0 -5.9916 -5.1084 -4.6622 Cl 0 0 0 0 0 0 5.0203 7.4614 -0.1025 H 0 0 0 0 0 0 5.0203 5.9390 -0.9845 H 0 0 0 0 0 0 3.5131 6.8665 -0.7883 H 0 0 0 0 0 0 3.6072 4.5096 3.0237 H 0 0 0 0 0 0 2.3136 2.4038 3.1264 H 0 0 0 0 0 0 1.8359 2.4963 -1.1552 H 0 0 0 0 0 0 3.1032 4.5878 -1.2674 H 0 0 0 0 0 0 -0.8982 -1.3972 0.6690 H 0 0 0 0 0 0 -0.7047 2.5347 -0.2354 H 0 0 0 0 0 0 -3.7746 0.4720 -2.3945 H 0 0 0 0 0 0 -2.5942 -3.0332 -1.8773 H 0 0 0 0 0 0 -3.7704 -4.9523 -2.8608 H 0 0 0 0 0 0 -6.4172 -2.2974 -4.9741 H 0 0 0 0 0 0 -5.2472 -0.3439 -4.0114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02738231 > 33.0616 > 7.40482e-05 > 1 > ZINC02738231-2628 $$$$ ZINC02738255 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7714 4.4462 -1.4902 C 0 0 0 0 0 0 -0.7101 4.8508 -0.6388 O 0 0 0 0 0 0 0.3396 3.9800 -0.4338 C 0 0 0 0 0 0 0.4199 2.6959 -1.0263 C 0 0 0 0 0 0 1.5217 1.8599 -0.7717 C 0 0 0 0 0 0 2.5629 2.2854 0.0753 C 0 0 0 0 0 0 2.4850 3.5643 0.6642 C 0 0 0 0 0 0 1.3794 4.4167 0.4191 C 0 0 0 0 0 0 1.2488 5.6744 0.9712 O 0 0 0 0 0 0 2.2502 6.1330 1.8666 C 0 0 0 0 0 0 3.7070 1.4183 0.3329 C 0 0 0 0 0 0 3.7928 0.0930 0.6748 C 0 0 0 0 0 0 5.2057 -0.1306 0.7356 C 0 0 0 0 0 0 5.9181 0.9592 0.4921 N 0 0 0 0 0 0 4.9918 1.8987 0.2376 N 0 0 0 0 0 0 5.2454 2.8423 -0.0229 H 0 0 0 0 0 0 2.6808 -0.8042 0.8943 C 0 0 0 0 0 0 2.5722 -2.1525 0.8125 C 0 0 0 0 0 0 1.3323 -2.7582 1.1741 C 0 0 0 0 0 0 0.3573 -3.2885 1.5014 N 0 0 0 0 0 0 3.6287 -3.0555 0.3512 C 0 0 0 0 0 0 4.4999 -2.7403 -0.4564 O 0 0 0 0 0 0 3.5299 -4.3020 0.8624 N 0 0 0 0 0 0 4.3756 -5.4246 0.6477 C 0 0 0 0 0 0 5.7324 -5.3217 0.2529 C 0 0 0 0 0 0 6.5130 -6.4819 0.0835 C 0 0 0 0 0 0 5.9525 -7.7512 0.3148 C 0 0 0 0 0 0 4.6099 -7.8607 0.7207 C 0 0 0 0 0 0 3.8267 -6.7025 0.8911 C 0 0 0 0 0 0 6.9101 -9.1702 0.1082 Cl 0 0 0 0 0 0 -1.4189 4.2566 -2.5049 H 0 0 0 0 0 0 -2.2731 3.5565 -1.1073 H 0 0 0 0 0 0 -2.5122 5.2439 -1.5433 H 0 0 0 0 0 0 -0.3518 2.3283 -1.6845 H 0 0 0 0 0 0 1.5728 0.8869 -1.2390 H 0 0 0 0 0 0 3.2869 3.8697 1.3178 H 0 0 0 0 0 0 3.2210 6.2078 1.3750 H 0 0 0 0 0 0 1.9843 7.1285 2.2218 H 0 0 0 0 0 0 2.3333 5.4838 2.7393 H 0 0 0 0 0 0 5.7394 -1.0390 0.9750 H 0 0 0 0 0 0 1.7719 -0.3192 1.2213 H 0 0 0 0 0 0 2.7250 -4.4900 1.4411 H 0 0 0 0 0 0 6.2007 -4.3640 0.0799 H 0 0 0 0 0 0 7.5454 -6.3971 -0.2222 H 0 0 0 0 0 0 4.1825 -8.8360 0.9012 H 0 0 0 0 0 0 2.7977 -6.8104 1.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02738255 > 37.7586 > 0.00010033 > 1 > ZINC02738255-2629 $$$$ ZINC02739613 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.3711 9.1716 0.3323 C 0 0 0 0 0 0 -3.9437 7.8449 0.2591 N 0 0 0 0 0 0 -5.2754 7.4807 0.2462 C 0 0 0 0 0 0 -5.2911 6.1211 0.1677 C 0 0 0 0 0 0 -3.9231 5.7127 0.1356 C 0 0 0 0 0 0 -3.1162 6.7751 0.1921 N 0 0 0 0 0 0 -3.4669 4.2810 0.0500 C 0 0 0 0 0 0 -4.2428 3.3284 -0.0001 O 0 0 0 0 0 0 -2.1304 4.1920 0.0362 N 0 0 0 0 0 0 -1.3316 3.1009 -0.0323 C 0 0 0 0 0 0 -1.6827 1.7830 -0.1040 C 0 0 0 0 0 0 -0.4194 1.1259 -0.1521 C 0 0 0 0 0 0 0.6073 1.9774 -0.1114 N 0 0 0 0 0 0 0.0424 3.2002 -0.0377 N 0 0 0 0 0 0 0.8822 4.3793 0.0221 C 0 0 0 0 0 0 -0.3292 -0.3693 -0.2373 C 0 0 0 0 0 0 -1.3230 -1.0940 -0.2521 O 0 0 0 0 0 0 0.9230 -0.8221 -0.2958 N 0 0 0 0 0 0 1.3003 -2.2215 -0.3780 C 0 0 0 0 0 0 2.7915 -2.4262 -0.1710 C 0 0 0 0 0 0 3.5013 -3.3203 -1.0004 C 0 0 0 0 0 0 4.8835 -3.5170 -0.8129 C 0 0 0 0 0 0 5.5624 -2.8238 0.2074 C 0 0 0 0 0 0 4.8581 -1.9353 1.0424 C 0 0 0 0 0 0 3.4761 -1.7379 0.8553 C 0 0 0 0 0 0 -6.7218 5.1520 0.1204 Cl 0 0 0 0 0 0 -2.7481 9.2552 1.2232 H 0 0 0 0 0 0 -2.7589 9.3577 -0.5506 H 0 0 0 0 0 0 -4.1611 9.9214 0.3804 H 0 0 0 0 0 0 -6.0807 8.1987 0.2927 H 0 0 0 0 0 0 -1.6834 5.0967 0.0852 H 0 0 0 0 0 0 -2.6674 1.3369 -0.1209 H 0 0 0 0 0 0 0.6682 5.0254 -0.8292 H 0 0 0 0 0 0 0.6860 4.9225 0.9465 H 0 0 0 0 0 0 1.9359 4.0987 -0.0048 H 0 0 0 0 0 0 1.6421 -0.1123 -0.2889 H 0 0 0 0 0 0 0.7619 -2.7950 0.3790 H 0 0 0 0 0 0 0.9945 -2.6135 -1.3495 H 0 0 0 0 0 0 2.9900 -3.8583 -1.7858 H 0 0 0 0 0 0 5.4231 -4.2010 -1.4520 H 0 0 0 0 0 0 6.6224 -2.9757 0.3515 H 0 0 0 0 0 0 5.3774 -1.4069 1.8288 H 0 0 0 0 0 0 2.9440 -1.0607 1.5083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02739613 > -7.88526 > 9.47541e-05 > 1 > ZINC02739613-2630 $$$$ ZINC02740905 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.6797 1.8573 2.2834 C 0 0 0 0 0 0 9.2147 1.7855 2.0104 C 0 0 0 0 0 0 8.3636 2.7173 1.4872 C 0 0 0 0 0 0 7.0986 2.0658 1.4723 C 0 0 0 0 0 0 7.1630 0.8278 1.9490 N 0 0 0 0 0 0 8.4601 0.6582 2.2781 N 0 0 0 0 0 0 8.8866 -0.6072 2.8394 C 0 0 0 0 0 0 5.8704 2.7607 0.9607 C 0 0 0 0 0 0 5.8884 3.9145 0.5322 O 0 0 0 0 0 0 4.7709 2.0074 1.0181 N 0 0 0 0 0 0 3.4519 2.4340 0.5880 C 0 0 0 0 0 0 2.4234 1.3212 0.8144 C 0 0 0 0 0 0 1.0955 1.7523 0.3850 N 0 0 0 0 0 0 -0.0217 0.9878 0.4652 C 0 0 0 0 0 0 -0.0667 -0.5728 1.0635 S 0 0 0 0 0 0 -1.0761 1.7113 0.0078 N 0 0 0 0 0 0 -2.4337 1.3059 -0.1294 C 0 0 0 0 0 0 -2.7657 0.1918 -0.9341 C 0 0 0 0 0 0 -4.1095 -0.1724 -1.1326 C 0 0 0 0 0 0 -5.1377 0.5859 -0.5455 C 0 0 0 0 0 0 -4.8248 1.7117 0.2425 C 0 0 0 0 0 0 -3.4696 2.0814 0.4550 C 0 0 0 0 0 0 -3.1878 3.2139 1.2574 C 0 0 0 0 0 0 -4.2326 3.9658 1.8287 C 0 0 0 0 0 0 -5.5715 3.5950 1.6079 C 0 0 0 0 0 0 -5.8666 2.4688 0.8176 C 0 0 0 0 0 0 10.8842 1.7041 3.3430 H 0 0 0 0 0 0 11.2168 1.0954 1.7184 H 0 0 0 0 0 0 11.0811 2.8304 2.0009 H 0 0 0 0 0 0 8.5917 3.7204 1.1582 H 0 0 0 0 0 0 9.3085 -0.4444 3.8310 H 0 0 0 0 0 0 8.0426 -1.2930 2.9239 H 0 0 0 0 0 0 9.6426 -1.0570 2.1960 H 0 0 0 0 0 0 4.9175 1.0798 1.3956 H 0 0 0 0 0 0 3.4952 2.7064 -0.4683 H 0 0 0 0 0 0 3.1720 3.3319 1.1424 H 0 0 0 0 0 0 2.3912 1.0502 1.8715 H 0 0 0 0 0 0 2.7104 0.4265 0.2585 H 0 0 0 0 0 0 1.0275 2.6746 -0.0132 H 0 0 0 0 0 0 -0.9224 2.6909 -0.1592 H 0 0 0 0 0 0 -1.9869 -0.3941 -1.4012 H 0 0 0 0 0 0 -4.3500 -1.0335 -1.7389 H 0 0 0 0 0 0 -6.1672 0.2995 -0.7049 H 0 0 0 0 0 0 -2.1715 3.5140 1.4603 H 0 0 0 0 0 0 -4.0064 4.8251 2.4435 H 0 0 0 0 0 0 -6.3726 4.1704 2.0489 H 0 0 0 0 0 0 -6.8974 2.1880 0.6568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02740905 > -9.367 > 8.46289e-05 > 1 > ZINC02740905-2631 $$$$ ZINC02741017 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1380 0.9431 -2.0102 C 0 0 0 0 0 0 -0.2593 1.2784 -0.5886 C 0 0 0 0 0 0 -1.6044 1.3103 -0.1961 C 0 0 0 0 0 0 -1.9237 1.6056 1.1508 C 0 0 0 0 0 0 -0.8513 1.8715 2.0543 C 0 0 0 0 0 0 -1.0445 2.2044 3.4228 C 0 0 0 0 0 0 0.0516 2.4605 4.2668 C 0 0 0 0 0 0 1.3587 2.3937 3.7605 C 0 0 0 0 0 0 1.5587 2.0741 2.4074 C 0 0 0 0 0 0 0.4785 1.8137 1.5451 C 0 0 0 0 0 0 0.7466 1.5256 0.2580 N 0 0 0 0 0 0 -3.3637 1.6099 1.5421 C 0 0 0 0 0 0 -3.8060 1.2690 2.6447 O 0 0 0 0 0 0 -4.1697 2.0327 0.5326 O 0 0 0 0 0 0 -5.4802 2.0267 0.9575 N 0 0 0 0 0 0 -6.4379 2.5894 0.1941 C 0 0 0 0 0 0 -6.9082 3.5098 -1.5439 H 0 0 0 0 0 0 -7.8709 2.5972 0.6810 C 0 0 0 0 0 0 -8.8681 2.4138 -0.3712 N 0 0 0 0 0 0 -9.8714 1.4595 -0.4766 C 0 0 0 0 0 0 -10.5384 1.7681 -1.6243 C 0 0 0 0 0 0 -9.9179 2.9207 -2.1681 C 0 0 0 0 0 0 -8.8990 3.2996 -1.4047 N 0 0 0 0 0 0 -10.2626 3.6848 -3.4122 C 0 0 0 0 0 0 -12.0274 0.8356 -2.3517 Br 0 0 0 0 0 0 -10.1001 0.3635 0.5145 C 0 0 0 0 0 0 0.2994 -0.1303 -2.1106 H 0 0 0 0 0 0 1.0638 1.4514 -2.2837 H 0 0 0 0 0 0 -0.6329 1.2463 -2.7179 H 0 0 0 0 0 0 -2.3637 1.0757 -0.9275 H 0 0 0 0 0 0 -2.0216 2.2741 3.8711 H 0 0 0 0 0 0 -0.1068 2.7077 5.3087 H 0 0 0 0 0 0 2.2054 2.5879 4.4045 H 0 0 0 0 0 0 2.5610 2.0241 2.0093 H 0 0 0 0 0 0 -5.5839 1.6332 1.8931 H 0 0 0 0 0 0 -8.0073 1.8243 1.4382 H 0 0 0 0 0 0 -8.0731 3.5500 1.1736 H 0 0 0 0 0 0 -10.0570 4.7494 -3.2988 H 0 0 0 0 0 0 -9.6934 3.3201 -4.2670 H 0 0 0 0 0 0 -11.3209 3.5804 -3.6540 H 0 0 0 0 0 0 -10.3285 0.7665 1.5012 H 0 0 0 0 0 0 -10.9447 -0.2586 0.2148 H 0 0 0 0 0 0 -9.2290 -0.2864 0.5940 H 0 0 0 0 0 0 -6.1213 3.1593 -0.9865 N 0 3 0 0 0 0 -5.1792 3.2162 -1.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 18 1 0 0 0 16 44 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02741017 > -1.52001 > 9.67239e-05 > 1 > ZINC02741017-2632 $$$$ ZINC02741278 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.1750 -3.7219 -1.8981 C 0 0 0 0 0 0 3.0271 -3.7941 -0.8801 C 0 0 0 0 0 0 2.6451 -2.4551 -0.4082 N 0 0 0 0 0 0 3.3349 -2.0291 0.8207 C 0 0 0 0 0 0 2.5084 -2.3445 2.0770 C 0 0 0 0 0 0 1.6802 -1.7418 -1.0458 C 0 0 0 0 0 0 1.0271 -2.1969 -1.9848 O 0 0 0 0 0 0 1.3582 -0.3782 -0.5727 C 0 0 0 0 0 0 0.2436 0.1362 0.0451 C 0 0 0 0 0 0 0.3417 1.5635 0.2416 C 0 0 0 0 0 0 1.5491 2.0943 -0.1808 C 0 0 0 0 0 0 2.5219 0.8562 -0.9472 S 0 0 0 0 0 0 1.9434 3.3897 -0.0316 N 0 0 0 0 0 0 2.9852 4.0481 -0.5658 C 0 0 0 0 0 0 3.8429 3.5474 -1.2907 O 0 0 0 0 0 0 3.0932 5.4891 -0.1478 C 0 0 0 0 0 0 1.9403 6.2632 0.1331 C 0 0 0 0 0 0 2.0651 7.6158 0.5094 C 0 0 0 0 0 0 3.3376 8.2105 0.5990 C 0 0 0 0 0 0 4.4874 7.4535 0.3074 C 0 0 0 0 0 0 4.3646 6.1008 -0.0684 C 0 0 0 0 0 0 3.4862 9.8658 1.0593 Cl 0 0 0 0 0 0 -0.7186 2.4236 0.8655 C 0 0 0 0 0 0 -0.4668 3.4026 1.5614 O 0 0 0 0 0 0 -1.9697 2.1364 0.5296 N 0 0 0 0 0 0 -0.9152 -0.7367 0.4578 C 0 0 0 0 0 0 3.8827 -3.1496 -2.7795 H 0 0 0 0 0 0 5.0598 -3.2498 -1.4703 H 0 0 0 0 0 0 4.4596 -4.7194 -2.2333 H 0 0 0 0 0 0 3.3244 -4.4176 -0.0360 H 0 0 0 0 0 0 2.1738 -4.3103 -1.3246 H 0 0 0 0 0 0 4.2988 -2.5350 0.8918 H 0 0 0 0 0 0 3.5875 -0.9707 0.7992 H 0 0 0 0 0 0 1.5651 -1.7987 2.0839 H 0 0 0 0 0 0 2.2813 -3.4088 2.1458 H 0 0 0 0 0 0 3.0548 -2.0647 2.9781 H 0 0 0 0 0 0 1.3559 3.9456 0.5764 H 0 0 0 0 0 0 0.9508 5.8354 0.0574 H 0 0 0 0 0 0 1.1839 8.2018 0.7261 H 0 0 0 0 0 0 5.4636 7.9118 0.3690 H 0 0 0 0 0 0 5.2523 5.5273 -0.2977 H 0 0 0 0 0 0 -2.1531 1.3809 -0.1102 H 0 0 0 0 0 0 -2.7070 2.7196 0.8912 H 0 0 0 0 0 0 -1.7012 -0.7337 -0.2974 H 0 0 0 0 0 0 -0.6134 -1.7755 0.5963 H 0 0 0 0 0 0 -1.3488 -0.4161 1.4053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02741278 > 16.0566 > 8.8175e-05 > 1 > ZINC02741278-2633 $$$$ ZINC02742832 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.3557 3.6163 -0.2472 C 0 0 0 0 0 0 1.5461 2.0998 -0.3001 C 0 0 0 0 0 0 0.2624 1.4935 -0.2748 O 0 0 0 0 0 0 0.1654 0.1166 -0.2539 C 0 0 0 0 0 0 1.2978 -0.7323 -0.3578 C 0 0 0 0 0 0 1.1557 -2.1326 -0.3621 C 0 0 0 0 0 0 -0.1235 -2.7192 -0.2582 C 0 0 0 0 0 0 -1.2525 -1.8790 -0.1723 C 0 0 0 0 0 0 -1.1246 -0.4715 -0.1548 C 0 0 0 0 0 0 -2.3466 0.3493 -0.0370 N 0 3 0 0 0 0 -3.3523 -0.0459 -0.6194 O 0 0 0 0 0 0 -2.3205 1.3519 0.6697 O 0 5 0 0 0 0 -0.3043 -4.2097 -0.2850 C 0 0 0 0 0 0 -1.3097 -4.7030 -0.7893 O 0 0 0 0 0 0 0.6549 -4.9027 0.3517 N 0 0 0 0 0 0 0.8014 -6.3099 0.4980 C 0 0 0 0 0 0 1.6758 -6.7680 1.5047 C 0 0 0 0 0 0 1.8870 -8.1457 1.7008 C 0 0 0 0 0 0 1.2329 -9.0954 0.8799 C 0 0 0 0 0 0 0.3593 -8.6381 -0.1318 C 0 0 0 0 0 0 0.1497 -7.2593 -0.3254 C 0 0 0 0 0 0 -0.4609 -9.7665 -1.1545 Cl 0 0 0 0 0 0 1.3860 -10.5024 1.0156 N 0 0 0 0 0 0 2.2495 -11.2207 1.7478 C 0 0 0 0 0 0 3.1148 -10.7512 2.4848 O 0 0 0 0 0 0 2.0983 -12.6818 1.6036 C 0 0 0 0 0 0 2.7889 -13.7100 2.1849 C 0 0 0 0 0 0 2.2222 -14.9167 1.6863 C 0 0 0 0 0 0 1.2239 -14.5389 0.8341 C 0 0 0 0 0 0 1.1344 -13.1814 0.7715 O 0 0 0 0 0 0 0.7718 3.9659 -1.0990 H 0 0 0 0 0 0 0.8289 3.9108 0.6609 H 0 0 0 0 0 0 2.3151 4.1332 -0.2622 H 0 0 0 0 0 0 2.1403 1.7754 0.5556 H 0 0 0 0 0 0 2.0783 1.8294 -1.2133 H 0 0 0 0 0 0 2.2955 -0.3316 -0.4510 H 0 0 0 0 0 0 2.0387 -2.7468 -0.4684 H 0 0 0 0 0 0 -2.2390 -2.3187 -0.1111 H 0 0 0 0 0 0 1.3364 -4.3325 0.8250 H 0 0 0 0 0 0 2.1906 -6.0688 2.1479 H 0 0 0 0 0 0 2.5544 -8.4454 2.4942 H 0 0 0 0 0 0 -0.5151 -6.9566 -1.1204 H 0 0 0 0 0 0 0.7737 -11.0645 0.4400 H 0 0 0 0 0 0 3.6040 -13.5935 2.8849 H 0 0 0 0 0 0 2.5089 -15.9317 1.9216 H 0 0 0 0 0 0 0.5159 -15.0792 0.2212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02742832 > 28.4305 > 6.50124e-05 > 1 > ZINC02742832-2634 $$$$ ZINC02744400 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.2096 -8.3596 3.9914 C 0 0 0 0 0 0 3.9961 -7.5885 2.6886 C 0 0 0 0 0 0 2.6059 -7.3264 2.5475 O 0 0 0 0 0 0 2.3162 -6.3854 1.5902 C 0 0 0 0 0 0 2.2347 -6.7938 0.2456 C 0 0 0 0 0 0 1.9510 -5.8618 -0.7640 C 0 0 0 0 0 0 1.7252 -4.5150 -0.4293 C 0 0 0 0 0 0 1.7639 -4.0856 0.9197 C 0 0 0 0 0 0 2.0671 -5.0339 1.9362 C 0 0 0 0 0 0 2.1323 -4.6192 3.3460 N 0 3 0 0 0 0 1.1158 -4.1548 3.8537 O 0 0 0 0 0 0 3.2030 -4.7376 3.9334 O 0 5 0 0 0 0 1.5392 -2.6147 1.2719 C 0 0 1 0 0 0 0.7815 -2.5178 2.0526 H 0 0 0 0 0 0 2.7649 -2.0321 1.8046 N 0 0 0 0 0 0 3.7415 -1.6182 0.9790 C 0 0 0 0 0 0 4.9892 -2.2709 1.0187 C 0 0 0 0 0 0 6.0431 -1.8296 0.1980 C 0 0 0 0 0 0 5.8502 -0.7308 -0.6592 C 0 0 0 0 0 0 4.6014 -0.0808 -0.6994 C 0 0 0 0 0 0 3.5296 -0.5171 0.1131 C 0 0 0 0 0 0 2.2062 0.1328 0.0463 C 0 0 0 0 0 0 0.9995 -0.6044 0.1091 C 0 0 0 0 0 0 -0.1994 0.0014 0.0067 N 0 0 0 0 0 0 -0.1415 1.3255 -0.1237 C 0 0 0 0 0 0 0.9625 2.0887 -0.1681 N 0 0 0 0 0 0 2.1581 1.4828 -0.0871 N 0 0 0 0 0 0 -1.7197 2.1457 -0.2378 S 0 0 0 0 0 0 -1.2432 3.8841 -0.4643 C 0 0 0 0 0 0 0.9757 -1.9772 0.1569 O 0 0 0 0 0 0 2.4200 -8.1063 -0.0682 O 0 0 0 0 0 0 3.8698 -7.7751 4.8471 H 0 0 0 0 0 0 3.6588 -9.3001 3.9871 H 0 0 0 0 0 0 5.2648 -8.5882 4.1413 H 0 0 0 0 0 0 4.3596 -8.1745 1.8437 H 0 0 0 0 0 0 4.5720 -6.6615 2.7097 H 0 0 0 0 0 0 1.9007 -6.1806 -1.7953 H 0 0 0 0 0 0 1.5178 -3.8169 -1.2271 H 0 0 0 0 0 0 2.6014 -1.3804 2.5625 H 0 0 0 0 0 0 5.1440 -3.1092 1.6835 H 0 0 0 0 0 0 6.9995 -2.3311 0.2306 H 0 0 0 0 0 0 6.6586 -0.3873 -1.2892 H 0 0 0 0 0 0 4.4622 0.7567 -1.3683 H 0 0 0 0 0 0 -0.6655 4.2379 0.3900 H 0 0 0 0 0 0 -0.6408 4.0017 -1.3655 H 0 0 0 0 0 0 -2.1319 4.5067 -0.5604 H 0 0 0 0 0 0 2.4624 -8.6262 0.7223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02744400 > 13_S_30_15_8_14 > 28.5409 > 0.000170841 > 1 > 13_S_30_15_8_14 > 13_S_30_15_8_14 > ZINC02744400-2635 $$$$ ZINC02744401 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.4514 -0.2182 -6.4736 C 0 0 0 0 0 0 1.8965 0.8889 -5.5770 C 0 0 0 0 0 0 2.9167 1.2806 -4.6676 O 0 0 0 0 0 0 2.4591 2.0394 -3.6185 C 0 0 0 0 0 0 2.2907 3.4237 -3.8101 C 0 0 0 0 0 0 1.8158 4.2327 -2.7668 C 0 0 0 0 0 0 1.5265 3.6617 -1.5150 C 0 0 0 0 0 0 1.7234 2.2782 -1.2849 C 0 0 0 0 0 0 2.1910 1.4619 -2.3523 C 0 0 0 0 0 0 2.3906 0.0182 -2.1536 N 0 3 0 0 0 0 1.7163 -0.7556 -2.8258 O 0 0 0 0 0 0 3.2067 -0.3357 -1.3077 O 0 5 0 0 0 0 1.3849 1.6621 0.0730 C 0 0 2 0 0 0 2.2251 1.0741 0.4486 H 0 0 0 0 0 0 0.2586 0.7456 -0.0572 N 0 0 0 0 0 0 -1.0023 1.2101 -0.0883 C 0 0 0 0 0 0 -1.7639 1.0357 -1.2605 C 0 0 0 0 0 0 -3.1006 1.4718 -1.3052 C 0 0 0 0 0 0 -3.6777 2.0779 -0.1743 C 0 0 0 0 0 0 -2.9142 2.2536 0.9961 C 0 0 0 0 0 0 -1.5670 1.8283 1.0545 C 0 0 0 0 0 0 -0.7485 2.0463 2.2631 C 0 0 0 0 0 0 0.6122 2.4299 2.1939 C 0 0 0 0 0 0 1.3334 2.6631 3.3076 N 0 0 0 0 0 0 0.6704 2.4727 4.4468 C 0 0 0 0 0 0 -0.6090 2.0893 4.5863 N 0 0 0 0 0 0 -1.3339 1.8771 3.4761 N 0 0 0 0 0 0 1.6163 2.7550 5.9307 S 0 0 0 0 0 0 0.3895 2.4660 7.2391 C 0 0 0 0 0 0 1.2421 2.7017 1.0036 O 0 0 0 0 0 0 2.6058 3.9764 -5.0145 O 0 0 0 0 0 0 1.7031 -0.5492 -7.1938 H 0 0 0 0 0 0 3.3242 0.1253 -7.0289 H 0 0 0 0 0 0 2.7497 -1.0833 -5.8804 H 0 0 0 0 0 0 1.0136 0.5270 -5.0471 H 0 0 0 0 0 0 1.5822 1.7389 -6.1838 H 0 0 0 0 0 0 1.6786 5.2930 -2.9246 H 0 0 0 0 0 0 1.1536 4.3059 -0.7322 H 0 0 0 0 0 0 0.3482 -0.0825 0.5190 H 0 0 0 0 0 0 -1.3267 0.5613 -2.1280 H 0 0 0 0 0 0 -3.6831 1.3363 -2.2050 H 0 0 0 0 0 0 -4.7053 2.4117 -0.2043 H 0 0 0 0 0 0 -3.3655 2.7285 1.8558 H 0 0 0 0 0 0 0.8427 2.6186 8.2180 H 0 0 0 0 0 0 -0.4494 3.1549 7.1364 H 0 0 0 0 0 0 0.0102 1.4449 7.1906 H 0 0 0 0 0 0 3.0389 3.3364 -5.5621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02744401 > 13_R_30_15_8_14 > 28.5409 > 0.000110898 > 1 > 13_R_30_15_8_14 > 13_R_30_15_8_14 > ZINC02744401-2636 $$$$ ZINC02746289 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9995 -3.3165 0.3485 C 0 0 0 0 0 0 2.1637 -2.3801 -0.7060 O 0 0 0 0 0 0 2.0751 -1.0361 -0.4099 C 0 0 0 0 0 0 1.8499 -0.5277 0.8929 C 0 0 0 0 0 0 1.7713 0.8599 1.1201 C 0 0 0 0 0 0 1.9096 1.7727 0.0477 C 0 0 0 0 0 0 2.1442 1.2655 -1.2468 C 0 0 0 0 0 0 2.2231 -0.1216 -1.4749 C 0 0 0 0 0 0 2.5353 -0.7474 -3.2466 Br 0 0 0 0 0 0 1.8564 3.1878 0.1943 N 0 0 0 0 0 0 1.4154 3.9312 1.2263 C 0 0 0 0 0 0 0.9357 3.4723 2.2592 O 0 0 0 0 0 0 1.4940 5.4465 1.0567 C 0 0 0 0 0 0 2.9928 6.0192 0.1970 S 0 0 0 0 0 0 2.7005 7.8051 0.1979 C 0 0 0 0 0 0 1.6619 8.4362 0.6498 N 0 0 0 0 0 0 1.5953 9.8820 0.4423 C 0 0 2 0 0 0 1.2429 10.0554 -0.5770 H 0 0 0 0 0 0 2.9751 10.5611 0.5842 C 0 0 0 0 0 0 4.0064 9.7764 -0.2237 C 0 0 0 0 0 0 4.9917 10.3291 -0.7035 O 0 0 0 0 0 0 3.7937 8.4614 -0.3617 N 0 0 0 0 0 0 0.5693 10.5025 1.3804 C 0 0 0 0 0 0 0.6000 10.2202 2.7641 C 0 0 0 0 0 0 -0.3443 10.8038 3.6309 C 0 0 0 0 0 0 -1.3247 11.6755 3.1198 C 0 0 0 0 0 0 -1.3599 11.9626 1.7418 C 0 0 0 0 0 0 -0.4156 11.3784 0.8748 C 0 0 0 0 0 0 2.0867 -4.3265 -0.0520 H 0 0 0 0 0 0 2.7700 -3.1975 1.1114 H 0 0 0 0 0 0 1.0151 -3.2296 0.8102 H 0 0 0 0 0 0 1.7354 -1.1822 1.7429 H 0 0 0 0 0 0 1.6102 1.1954 2.1337 H 0 0 0 0 0 0 2.2620 1.9321 -2.0877 H 0 0 0 0 0 0 2.1797 3.7233 -0.5965 H 0 0 0 0 0 0 0.6114 5.7828 0.5119 H 0 0 0 0 0 0 1.4533 5.9151 2.0411 H 0 0 0 0 0 0 2.9364 11.5957 0.2418 H 0 0 0 0 0 0 3.2976 10.5782 1.6256 H 0 0 0 0 0 0 4.5080 7.9311 -0.8341 H 0 0 0 0 0 0 1.3485 9.5500 3.1612 H 0 0 0 0 0 0 -0.3167 10.5812 4.6877 H 0 0 0 0 0 0 -2.0495 12.1230 3.7843 H 0 0 0 0 0 0 -2.1120 12.6316 1.3493 H 0 0 0 0 0 0 -0.4523 11.6078 -0.1802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02746289 > 17_R_16_23_19_18 > -22.7672 > 0.000100302 > 1 > 17_R_16_23_19_18 > 17_R_16_23_19_18 > ZINC02746289-2637 $$$$ ZINC02746367 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 8.0928 3.6647 0.0580 C 0 0 0 0 0 0 7.5179 4.9250 0.3074 C 0 0 0 0 0 0 6.1182 5.0653 0.3438 C 0 0 0 0 0 0 5.2944 3.9426 0.1304 C 0 0 0 0 0 0 5.8607 2.6551 -0.1242 C 0 0 0 0 0 0 7.2698 2.5416 -0.1555 C 0 0 0 0 0 0 4.7572 1.7440 -0.2945 C 0 0 0 0 0 0 3.5738 2.5144 -0.1364 C 0 0 0 0 0 0 3.9049 3.8375 0.1190 N 0 0 0 0 0 0 3.2448 4.5852 0.2687 H 0 0 0 0 0 0 2.3116 2.0060 -0.2266 N 0 0 0 0 0 0 2.3611 0.6918 -0.4807 C 0 0 0 0 0 0 3.4342 -0.0966 -0.6449 N 0 0 0 0 0 0 4.6682 0.4314 -0.5498 N 0 0 0 0 0 0 0.8038 -0.1492 -0.6479 S 0 0 0 0 0 0 -0.3420 1.0435 0.1248 C 0 0 0 0 0 0 -1.7757 0.5448 0.2859 C 0 0 0 0 0 0 -2.5967 1.2901 0.8140 O 0 0 0 0 0 0 -2.0340 -0.6925 -0.1699 N 0 0 0 0 0 0 -3.2421 -1.4275 -0.1671 C 0 0 0 0 0 0 -4.4035 -0.9813 0.3229 N 0 0 0 0 0 0 -5.4212 -1.9253 0.1867 C 0 0 0 0 0 0 -5.0216 -3.0907 -0.4132 C 0 0 0 0 0 0 -3.3297 -3.0573 -0.8283 S 0 0 0 0 0 0 -5.9170 -4.2556 -0.6748 C 0 0 0 0 0 0 -7.2203 -4.1585 0.1461 C 0 0 0 0 0 0 -7.8048 -2.7265 0.1480 C 0 0 0 0 0 0 -6.8106 -1.6731 0.6880 C 0 0 0 0 0 0 9.1678 3.5574 0.0301 H 0 0 0 0 0 0 8.1521 5.7846 0.4708 H 0 0 0 0 0 0 5.6831 6.0355 0.5358 H 0 0 0 0 0 0 7.7166 1.5764 -0.3466 H 0 0 0 0 0 0 0.0348 1.3100 1.1128 H 0 0 0 0 0 0 -0.3633 1.9584 -0.4679 H 0 0 0 0 0 0 -1.2378 -1.1623 -0.5738 H 0 0 0 0 0 0 -6.1585 -4.2805 -1.7380 H 0 0 0 0 0 0 -5.4004 -5.1898 -0.4521 H 0 0 0 0 0 0 -7.9527 -4.8760 -0.2255 H 0 0 0 0 0 0 -7.0099 -4.4438 1.1779 H 0 0 0 0 0 0 -8.0617 -2.4654 -0.8794 H 0 0 0 0 0 0 -8.7356 -2.6871 0.7143 H 0 0 0 0 0 0 -7.1421 -0.6702 0.4169 H 0 0 0 0 0 0 -6.8065 -1.7073 1.7777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02746367 > -8.69861 > 0.000111446 > 1 > ZINC02746367-2638 $$$$ ZINC02747454 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.0694 -0.9711 0.1472 C 0 0 0 0 0 0 -5.1185 -0.1323 -0.2729 C 0 0 0 0 0 0 -4.8429 1.1947 -0.6518 C 0 0 0 0 0 0 -3.5224 1.6816 -0.6141 C 0 0 0 0 0 0 -2.4606 0.8457 -0.2006 C 0 0 0 0 0 0 -2.7469 -0.4874 0.1862 C 0 0 0 0 0 0 -1.1604 1.4241 -0.1877 N 0 0 0 0 0 0 0.0400 0.8586 0.0115 C 0 0 0 0 0 0 0.2234 -0.3369 0.2324 O 0 0 0 0 0 0 1.2301 1.8128 -0.0592 C 0 0 0 0 0 0 2.5863 1.1019 0.1292 C 0 0 0 0 0 0 3.7768 2.0517 0.0253 C 0 0 0 0 0 0 3.6011 3.2572 -0.1502 O 0 0 0 0 0 0 4.9886 1.4882 0.1366 N 0 0 0 0 0 0 6.1518 2.1785 0.0682 N 0 0 0 0 0 0 7.2438 1.5123 0.1909 C 0 0 0 0 0 0 8.5647 2.1574 0.1329 C 0 0 0 0 0 0 8.6983 3.5612 -0.0632 C 0 0 0 0 0 0 9.9732 4.1703 -0.1173 C 0 0 0 0 0 0 11.0984 3.3453 0.0287 C 0 0 0 0 0 0 10.9776 1.9850 0.2189 C 0 0 0 0 0 0 9.7241 1.3556 0.2764 C 0 0 0 0 0 0 12.2110 1.4299 0.3293 O 0 0 0 0 0 0 13.1225 2.4915 0.2016 C 0 0 0 0 0 0 12.4110 3.6878 0.0135 O 0 0 0 0 0 0 -3.1811 3.4858 -1.1274 Br 0 0 0 0 0 0 -4.2765 -1.9899 0.4427 H 0 0 0 0 0 0 -6.1324 -0.5051 -0.3020 H 0 0 0 0 0 0 -5.6442 1.8441 -0.9721 H 0 0 0 0 0 0 -1.9736 -1.1611 0.5216 H 0 0 0 0 0 0 -1.1461 2.4124 -0.3964 H 0 0 0 0 0 0 1.2113 2.3209 -1.0247 H 0 0 0 0 0 0 1.1066 2.5809 0.7057 H 0 0 0 0 0 0 2.6164 0.6142 1.1044 H 0 0 0 0 0 0 2.7015 0.3201 -0.6228 H 0 0 0 0 0 0 5.0670 0.4934 0.2801 H 0 0 0 0 0 0 7.2135 0.4321 0.3437 H 0 0 0 0 0 0 7.8190 4.1810 -0.1737 H 0 0 0 0 0 0 10.0799 5.2347 -0.2658 H 0 0 0 0 0 0 9.6611 0.2881 0.4265 H 0 0 0 0 0 0 13.7287 2.5650 1.1054 H 0 0 0 0 0 0 13.7736 2.3147 -0.6555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02747454 > -3.84279 > 6.99456e-05 > 1 > ZINC02747454-2639 $$$$ ZINC02747705 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.3413 7.9291 1.2013 C 0 0 0 0 0 0 -4.5175 7.0984 -0.0763 C 0 0 0 0 0 0 -3.9465 5.7689 0.0684 N 0 0 0 0 0 0 -2.6865 5.2676 -0.2386 C 0 0 0 0 0 0 -2.7029 3.9336 0.0674 C 0 0 0 0 0 0 -4.0056 3.6892 0.5873 C 0 0 0 0 0 0 -4.7371 4.7975 0.5882 N 0 0 0 0 0 0 -1.6359 3.0101 -0.1035 N 0 0 0 0 0 0 -1.6321 1.7015 0.1845 C 0 0 0 0 0 0 -2.5535 1.1168 0.7518 O 0 0 0 0 0 0 -0.3546 0.9835 -0.1494 C 0 0 0 0 0 0 0.4371 1.3703 -1.2572 C 0 0 0 0 0 0 1.6254 0.6770 -1.5608 C 0 0 0 0 0 0 2.0364 -0.4149 -0.7669 C 0 0 0 0 0 0 1.2387 -0.8164 0.3239 C 0 0 0 0 0 0 0.0507 -0.1232 0.6285 C 0 0 0 0 0 0 3.3062 -1.1815 -1.0929 C 0 0 0 0 0 0 4.1768 -0.4474 -1.9434 O 0 0 0 0 0 0 5.3602 -1.0297 -2.3451 C 0 0 0 0 0 0 5.7916 -2.3156 -1.9303 C 0 0 0 0 0 0 7.0172 -2.8400 -2.3862 C 0 0 0 0 0 0 7.8260 -2.0898 -3.2597 C 0 0 0 0 0 0 7.4059 -0.8131 -3.6766 C 0 0 0 0 0 0 6.1815 -0.2866 -3.2225 C 0 0 0 0 0 0 5.6410 1.4435 -3.8084 Br 0 0 0 0 0 0 -1.5163 6.0055 -0.7979 C 0 0 0 0 0 0 -0.5754 5.4139 -1.3209 O 0 0 0 0 0 0 -1.4688 7.3255 -0.6560 N 0 0 0 0 0 0 -3.2931 8.0444 1.4748 H 0 0 0 0 0 0 -4.7724 8.9234 1.0828 H 0 0 0 0 0 0 -4.8475 7.4496 2.0406 H 0 0 0 0 0 0 -4.0824 7.5936 -0.9437 H 0 0 0 0 0 0 -5.5810 6.9936 -0.2994 H 0 0 0 0 0 0 -4.4452 2.7729 0.9551 H 0 0 0 0 0 0 -0.7918 3.3788 -0.5219 H 0 0 0 0 0 0 0.1414 2.1943 -1.8911 H 0 0 0 0 0 0 2.2197 0.9861 -2.4096 H 0 0 0 0 0 0 1.5339 -1.6599 0.9308 H 0 0 0 0 0 0 -0.5560 -0.4415 1.4652 H 0 0 0 0 0 0 3.8164 -1.4163 -0.1573 H 0 0 0 0 0 0 3.0188 -2.1201 -1.5693 H 0 0 0 0 0 0 5.2005 -2.9213 -1.2611 H 0 0 0 0 0 0 7.3370 -3.8209 -2.0642 H 0 0 0 0 0 0 8.7661 -2.4914 -3.6099 H 0 0 0 0 0 0 8.0206 -0.2312 -4.3472 H 0 0 0 0 0 0 -2.2077 7.8095 -0.1734 H 0 0 0 0 0 0 -0.6576 7.8071 -1.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02747705 > 18.791 > 0.000135406 > 1 > ZINC02747705-2640 $$$$ ZINC02748038 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7249 7.0465 0.7718 C 0 0 0 0 0 0 -4.0743 5.7843 0.4683 N 0 0 0 0 0 0 -2.7292 5.4478 0.3716 C 0 0 0 0 0 0 -2.6729 4.1085 0.0937 C 0 0 0 0 0 0 -4.0315 3.6886 0.0176 C 0 0 0 0 0 0 -4.8595 4.7028 0.2418 N 0 0 0 0 0 0 -1.4994 3.3253 -0.0779 N 0 0 0 0 0 0 -1.4216 2.0140 -0.3420 C 0 0 0 0 0 0 -2.3935 1.2974 -0.5743 O 0 0 0 0 0 0 -0.0235 1.4705 -0.4301 C 0 0 0 0 0 0 1.0141 1.9802 0.3866 C 0 0 0 0 0 0 2.3162 1.4490 0.2986 C 0 0 0 0 0 0 2.5992 0.4017 -0.6021 C 0 0 0 0 0 0 1.5626 -0.1234 -1.4022 C 0 0 0 0 0 0 0.2602 0.4063 -1.3137 C 0 0 0 0 0 0 4.0020 -0.1751 -0.6738 C 0 0 0 0 0 0 4.2507 -0.8312 -1.9097 O 0 0 0 0 0 0 5.4760 -1.4311 -2.1086 C 0 0 0 0 0 0 6.5334 -1.4060 -1.1634 C 0 0 0 0 0 0 7.7580 -2.0441 -1.4431 C 0 0 0 0 0 0 7.9428 -2.7139 -2.6667 C 0 0 0 0 0 0 6.8994 -2.7441 -3.6104 C 0 0 0 0 0 0 5.6746 -2.1072 -3.3334 C 0 0 0 0 0 0 4.2824 -2.1698 -4.6319 Br 0 0 0 0 0 0 -1.5464 6.3432 0.5390 C 0 0 0 0 0 0 -0.4137 5.8907 0.6874 O 0 0 0 0 0 0 -1.7273 7.6578 0.4683 N 0 0 0 0 0 0 -4.2817 7.4906 1.6632 H 0 0 0 0 0 0 -4.6269 7.7266 -0.0740 H 0 0 0 0 0 0 -5.7874 6.8867 0.9641 H 0 0 0 0 0 0 -4.4454 2.7107 -0.1839 H 0 0 0 0 0 0 -0.6201 3.8117 0.0376 H 0 0 0 0 0 0 0.8212 2.7743 1.0940 H 0 0 0 0 0 0 3.0986 1.8467 0.9286 H 0 0 0 0 0 0 1.7621 -0.9356 -2.0873 H 0 0 0 0 0 0 -0.5272 -0.0062 -1.9296 H 0 0 0 0 0 0 4.7187 0.6363 -0.5373 H 0 0 0 0 0 0 4.1188 -0.8759 0.1542 H 0 0 0 0 0 0 6.4311 -0.9030 -0.2145 H 0 0 0 0 0 0 8.5573 -2.0193 -0.7161 H 0 0 0 0 0 0 8.8816 -3.2038 -2.8820 H 0 0 0 0 0 0 7.0330 -3.2564 -4.5516 H 0 0 0 0 0 0 -2.6425 8.0366 0.2951 H 0 0 0 0 0 0 -0.9158 8.2482 0.5564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02748038 > 19.5414 > 0.000101254 > 1 > ZINC02748038-2641 $$$$ ZINC02748766 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.7168 3.6921 -1.4430 C 0 0 0 0 0 0 5.9353 2.5210 -0.8150 C 0 0 0 0 0 0 7.2910 1.9611 -0.6632 C 0 0 0 0 0 0 7.5173 0.5780 -0.8357 C 0 0 0 0 0 0 8.8120 0.0445 -0.6978 C 0 0 0 0 0 0 9.8965 0.8873 -0.3926 C 0 0 0 0 0 0 9.6930 2.2783 -0.2322 C 0 0 0 0 0 0 8.3877 2.7998 -0.3638 C 0 0 0 0 0 0 10.7302 3.1933 0.0989 N 0 0 0 0 0 0 12.0607 3.0609 -0.0399 C 0 0 0 0 0 0 12.6177 2.0782 -0.5247 O 0 0 0 0 0 0 12.9077 4.2518 0.4337 C 0 0 0 0 0 0 13.7041 4.8626 -0.7395 C 0 0 0 0 0 0 14.5763 6.0422 -0.2760 C 0 0 0 0 0 0 15.5214 5.6205 0.8604 C 0 0 0 0 0 0 14.7427 5.0044 2.0336 C 0 0 0 0 0 0 13.8699 3.8275 1.5640 C 0 0 0 0 0 0 4.9358 1.7708 -0.2160 N 0 0 0 0 0 0 3.6016 2.1584 -0.1895 N 0 0 0 0 0 0 2.7278 1.5332 0.6088 C 0 0 0 0 0 0 3.0678 0.5956 1.3314 O 0 0 0 0 0 0 1.3184 1.9823 0.5724 C 0 0 0 0 0 0 0.2023 1.4156 1.1328 C 0 0 0 0 0 0 -0.9917 2.1570 0.8851 C 0 0 0 0 0 0 -0.7716 3.2872 0.1410 C 0 0 0 0 0 0 0.9139 3.4654 -0.2689 S 0 0 0 0 0 0 6.5329 4.2453 -1.8848 H 0 0 0 0 0 0 4.7335 4.1252 -1.5380 H 0 0 0 0 0 0 6.6983 -0.0814 -1.0850 H 0 0 0 0 0 0 8.9765 -1.0152 -0.8277 H 0 0 0 0 0 0 10.8742 0.4425 -0.2808 H 0 0 0 0 0 0 8.2164 3.8571 -0.2276 H 0 0 0 0 0 0 10.4261 4.0867 0.4484 H 0 0 0 0 0 0 12.2413 5.0202 0.8278 H 0 0 0 0 0 0 14.3396 4.0991 -1.1928 H 0 0 0 0 0 0 13.0225 5.1939 -1.5241 H 0 0 0 0 0 0 13.9396 6.8614 0.0607 H 0 0 0 0 0 0 15.1555 6.4278 -1.1160 H 0 0 0 0 0 0 16.0979 6.4799 1.2051 H 0 0 0 0 0 0 16.2452 4.8965 0.4829 H 0 0 0 0 0 0 14.1152 5.7659 2.4985 H 0 0 0 0 0 0 15.4378 4.6666 2.8033 H 0 0 0 0 0 0 13.3052 3.4279 2.4075 H 0 0 0 0 0 0 14.5129 3.0158 1.2179 H 0 0 0 0 0 0 5.1631 0.9815 0.3822 H 0 0 0 0 0 0 3.3402 2.9104 -0.8076 H 0 0 0 0 0 0 0.2137 0.4998 1.7068 H 0 0 0 0 0 0 -1.9544 1.8380 1.2593 H 0 0 0 0 0 0 -1.4908 4.0246 -0.1875 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 M END > ZINC02748766 > 13.8833 > 5.37793e-05 > 1 > ZINC02748766-2642 $$$$ ZINC02749739 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.0784 1.3413 1.1158 C 0 0 0 0 0 0 6.9006 0.8286 0.5121 O 0 0 0 0 0 0 6.9173 -0.4665 0.0358 C 0 0 0 0 0 0 8.0066 -1.3576 0.2078 C 0 0 0 0 0 0 7.9484 -2.6796 -0.2802 C 0 0 0 0 0 0 6.7944 -3.1115 -0.9665 C 0 0 0 0 0 0 5.7064 -2.2384 -1.1429 C 0 0 0 0 0 0 5.7707 -0.9169 -0.6588 C 0 0 0 0 0 0 4.6888 -0.0892 -0.8203 O 0 0 0 0 0 0 4.7041 0.8458 -1.7994 C 0 0 0 0 0 0 5.6084 0.9623 -2.6313 O 0 0 0 0 0 0 3.4926 1.7184 -1.7837 C 0 0 0 0 0 0 3.3485 2.7175 -2.7743 C 0 0 0 0 0 0 2.2175 3.5574 -2.7887 C 0 0 0 0 0 0 1.2168 3.4078 -1.8107 C 0 0 0 0 0 0 1.3484 2.4186 -0.8182 C 0 0 0 0 0 0 2.4792 1.5781 -0.8034 C 0 0 0 0 0 0 9.1159 -3.5583 -0.0995 C 0 0 0 0 0 0 9.1935 -4.8072 0.4292 C 0 0 0 0 0 0 8.0685 -5.5177 1.0727 C 0 0 0 0 0 0 6.9383 -5.0657 1.2385 O 0 0 0 0 0 0 8.3181 -6.7604 1.5186 N 0 0 0 0 0 0 9.4927 -7.4311 1.4750 C 0 0 0 0 0 0 9.6622 -8.9673 2.0646 S 0 0 0 0 0 0 10.5200 -6.7488 0.9182 N 0 0 0 0 0 0 10.4893 -5.5080 0.4052 C 0 0 0 0 0 0 11.5259 -5.0339 -0.0585 O 0 0 0 0 0 0 8.3281 0.7970 2.0275 H 0 0 0 0 0 0 8.9256 1.3088 0.4294 H 0 0 0 0 0 0 7.9164 2.3839 1.3891 H 0 0 0 0 0 0 8.9007 -1.0469 0.7254 H 0 0 0 0 0 0 6.7329 -4.1172 -1.3555 H 0 0 0 0 0 0 4.8213 -2.5802 -1.6585 H 0 0 0 0 0 0 4.1105 2.8437 -3.5312 H 0 0 0 0 0 0 2.1193 4.3168 -3.5510 H 0 0 0 0 0 0 0.3496 4.0522 -1.8211 H 0 0 0 0 0 0 0.5814 2.3043 -0.0658 H 0 0 0 0 0 0 2.5567 0.8289 -0.0285 H 0 0 0 0 0 0 10.0176 -3.1417 -0.5284 H 0 0 0 0 0 0 7.5392 -7.2397 1.9457 H 0 0 0 0 0 0 11.4111 -7.2217 0.8830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 M END > ZINC02749739 > -14.405 > 7.6086e-05 > 1 > ZINC02749739-2643 $$$$ ZINC02750818 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2347 -6.2055 -0.1294 C 0 0 0 0 0 0 3.1792 -4.8128 -0.3313 C 0 0 0 0 0 0 1.9856 -4.1010 -0.0888 C 0 0 0 0 0 0 0.8519 -4.8031 0.3860 C 0 0 0 0 0 0 0.9090 -6.1960 0.5874 C 0 0 0 0 0 0 2.0974 -6.9121 0.3158 C 0 0 0 0 0 0 2.1802 -8.3953 0.5370 C 0 0 0 0 0 0 3.2344 -8.9397 0.8667 O 0 0 0 0 0 0 1.0634 -9.0877 0.2861 N 0 0 0 0 0 0 1.0405 -10.4716 0.4271 N 0 0 0 0 0 0 -0.0980 -11.2385 0.2420 C 0 0 0 0 0 0 -1.3071 -10.7431 -0.0953 C 0 0 0 0 0 0 -2.5519 -11.5936 -0.2835 C 0 0 0 0 0 0 -2.2383 -13.0978 -0.3551 C 0 0 0 0 0 0 -1.1879 -13.4955 0.6895 C 0 0 0 0 0 0 0.1256 -12.7261 0.4694 C 0 0 0 0 0 0 2.0079 -2.6958 -0.2977 N 0 0 0 0 0 0 0.9813 -1.8431 -0.4540 C 0 0 0 0 0 0 -0.1997 -2.1713 -0.5492 O 0 0 0 0 0 0 1.3851 -0.4057 -0.6256 C 0 0 0 0 0 0 0.6443 0.4315 -1.4899 C 0 0 0 0 0 0 0.9988 1.7857 -1.6520 C 0 0 0 0 0 0 2.0909 2.3175 -0.9418 C 0 0 0 0 0 0 2.8248 1.4966 -0.0651 C 0 0 0 0 0 0 2.4722 0.1415 0.0978 C 0 0 0 0 0 0 2.5711 4.1448 -1.1594 Br 0 0 0 0 0 0 4.1566 -6.7383 -0.3188 H 0 0 0 0 0 0 4.0651 -4.3012 -0.6788 H 0 0 0 0 0 0 -0.0714 -4.2912 0.6151 H 0 0 0 0 0 0 0.0329 -6.7018 0.9665 H 0 0 0 0 0 0 0.2171 -8.6529 -0.0447 H 0 0 0 0 0 0 1.9261 -10.8899 0.6960 H 0 0 0 0 0 0 -1.4545 -9.6828 -0.2308 H 0 0 0 0 0 0 -3.2229 -11.3914 0.5521 H 0 0 0 0 0 0 -3.0712 -11.2789 -1.1892 H 0 0 0 0 0 0 -3.1522 -13.6771 -0.2180 H 0 0 0 0 0 0 -1.8642 -13.3450 -1.3498 H 0 0 0 0 0 0 -1.5727 -13.2845 1.6884 H 0 0 0 0 0 0 -1.0017 -14.5693 0.6505 H 0 0 0 0 0 0 0.6277 -13.1242 -0.4135 H 0 0 0 0 0 0 0.7982 -12.8869 1.3132 H 0 0 0 0 0 0 2.9175 -2.2740 -0.3839 H 0 0 0 0 0 0 -0.2017 0.0312 -2.0320 H 0 0 0 0 0 0 0.4310 2.4193 -2.3176 H 0 0 0 0 0 0 3.6541 1.9137 0.4875 H 0 0 0 0 0 0 3.0342 -0.4641 0.7941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02750818 > 12.9799 > 7.03139e-05 > 1 > ZINC02750818-2644 $$$$ ZINC02751103 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7784 0.6262 -1.0297 C 0 0 0 0 0 0 0.3353 1.1393 -0.9646 C 0 0 0 0 0 0 0.1825 2.3447 -0.0245 C 0 0 0 0 0 0 -1.2608 2.8646 0.0458 C 0 0 0 0 0 0 -1.3990 4.0335 0.9642 C 0 0 0 0 0 0 -1.2809 5.2986 0.5396 N 0 0 0 0 0 0 -1.1110 5.6420 -0.3902 H 0 0 0 0 0 0 -1.4343 6.0137 1.6582 C 0 0 0 0 0 0 -1.6333 5.2502 2.7350 N 0 0 0 0 0 0 -1.6027 3.9446 2.2792 N 0 0 0 0 0 0 -1.3641 7.7689 1.6301 S 0 0 0 0 0 0 -1.6526 8.0896 3.4064 C 0 0 0 0 0 0 -1.6675 9.5669 3.8011 C 0 0 0 0 0 0 -1.8766 9.8679 4.9734 O 0 0 0 0 0 0 -1.4457 10.4558 2.8218 N 0 0 0 0 0 0 -1.4054 11.8613 2.9054 C 0 0 0 0 0 0 -1.1634 12.5556 1.7943 N 0 0 0 0 0 0 -1.1505 13.9437 2.0030 C 0 0 0 0 0 0 -1.3911 14.2638 3.3206 C 0 0 0 0 0 0 -1.6401 12.8646 4.3298 S 0 0 0 0 0 0 -0.9013 14.8573 0.8764 C 0 0 0 0 0 0 -1.1211 16.2467 1.0187 C 0 0 0 0 0 0 -0.8788 17.1271 -0.0545 C 0 0 0 0 0 0 -0.4116 16.6277 -1.2844 C 0 0 0 0 0 0 -0.1879 15.2470 -1.4391 C 0 0 0 0 0 0 -0.4313 14.3685 -0.3649 C 0 0 0 0 0 0 1.8574 -0.2300 -1.7004 H 0 0 0 0 0 0 2.4577 1.3968 -1.3955 H 0 0 0 0 0 0 2.1298 0.3091 -0.0472 H 0 0 0 0 0 0 -0.3173 0.3303 -0.6325 H 0 0 0 0 0 0 0.0048 1.4090 -1.9685 H 0 0 0 0 0 0 0.5103 2.0687 0.9794 H 0 0 0 0 0 0 0.8423 3.1496 -0.3511 H 0 0 0 0 0 0 -1.6145 3.1459 -0.9464 H 0 0 0 0 0 0 -1.9242 2.0736 0.3990 H 0 0 0 0 0 0 -2.6067 7.6496 3.6993 H 0 0 0 0 0 0 -0.8797 7.5893 3.9912 H 0 0 0 0 0 0 -1.2895 10.0651 1.9056 H 0 0 0 0 0 0 -1.4331 15.2439 3.7671 H 0 0 0 0 0 0 -1.4841 16.6501 1.9513 H 0 0 0 0 0 0 -1.0528 18.1866 0.0662 H 0 0 0 0 0 0 -0.2256 17.3022 -2.1079 H 0 0 0 0 0 0 0.1711 14.8595 -2.3815 H 0 0 0 0 0 0 -0.2522 13.3117 -0.4989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02751103 > -42.1851 > 0.000132108 > 1 > ZINC02751103-2645 $$$$ ZINC02751865 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.0466 -1.7285 -0.6485 C 0 0 0 0 0 0 2.7332 -0.9951 -0.9584 C 0 0 0 0 0 0 1.5100 -1.7965 -0.4885 C 0 0 0 0 0 0 2.7322 0.4140 -0.3812 C 0 0 0 0 0 0 2.6487 1.5300 -1.2386 C 0 0 0 0 0 0 2.6477 2.8337 -0.7079 C 0 0 0 0 0 0 2.7346 3.0478 0.6816 C 0 0 0 0 0 0 2.8114 1.9261 1.5427 C 0 0 0 0 0 0 2.8116 0.6215 1.0122 C 0 0 0 0 0 0 2.7375 4.3557 1.1096 O 0 0 0 0 0 0 2.9538 4.6160 2.4965 C 0 0 0 0 0 0 3.1461 6.1212 2.6865 C 0 0 0 0 0 0 3.7202 6.5626 3.6781 O 0 0 0 0 0 0 2.6862 6.9077 1.7067 N 0 0 0 0 0 0 3.0451 8.2732 1.6318 N 0 0 0 0 0 0 3.8877 8.8371 0.7344 C 0 0 0 0 0 0 4.0654 10.4901 0.7121 S 0 0 0 0 0 0 4.4804 7.8791 -0.0302 N 0 0 0 0 0 0 5.3382 7.9378 -1.0641 C 0 0 0 0 0 0 5.7649 8.9486 -1.6196 O 0 0 0 0 0 0 5.7480 6.5993 -1.5368 C 0 0 0 0 0 0 6.5919 6.2260 -2.5470 C 0 0 0 0 0 0 6.6195 4.8026 -2.5525 C 0 0 0 0 0 0 5.7888 4.4049 -1.5437 C 0 0 0 0 0 0 5.2459 5.4854 -0.9172 O 0 0 0 0 0 0 4.1900 -1.8663 0.4234 H 0 0 0 0 0 0 4.0648 -2.7147 -1.1129 H 0 0 0 0 0 0 4.9032 -1.1709 -1.0285 H 0 0 0 0 0 0 2.6622 -0.9097 -2.0439 H 0 0 0 0 0 0 0.5841 -1.2858 -0.7554 H 0 0 0 0 0 0 1.4855 -2.7834 -0.9512 H 0 0 0 0 0 0 1.5100 -1.9390 0.5922 H 0 0 0 0 0 0 2.5836 1.3936 -2.3084 H 0 0 0 0 0 0 2.5855 3.6794 -1.3771 H 0 0 0 0 0 0 2.8694 2.0353 2.6148 H 0 0 0 0 0 0 2.8724 -0.2230 1.6830 H 0 0 0 0 0 0 2.1032 4.2814 3.0917 H 0 0 0 0 0 0 3.8521 4.1100 2.8541 H 0 0 0 0 0 0 2.2024 6.5693 0.8861 H 0 0 0 0 0 0 2.6168 8.8211 2.3678 H 0 0 0 0 0 0 4.2798 6.9285 0.2313 H 0 0 0 0 0 0 7.1232 6.9078 -3.1964 H 0 0 0 0 0 0 7.1792 4.1523 -3.2099 H 0 0 0 0 0 0 5.4866 3.4413 -1.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC02751865 > -13.1243 > 0.000131341 > 1 > ZINC02751865-2646 $$$$ ZINC02755198 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.6913 -2.5198 0.2940 C 0 0 0 0 0 0 -3.5990 -1.0990 0.5492 N 0 0 0 0 0 0 -4.5382 -0.2592 1.1122 C 0 0 0 0 0 0 -3.9691 0.9781 1.1350 C 0 0 0 0 0 0 -2.6688 0.8247 0.5634 C 0 0 0 0 0 0 -2.4627 -0.4461 0.2146 N 0 0 0 0 0 0 -1.6845 1.9505 0.3905 C 0 0 0 0 0 0 -1.9933 3.1302 0.5509 O 0 0 0 0 0 0 -0.4649 1.5090 0.0421 N 0 0 0 0 0 0 0.6905 2.1927 -0.1858 C 0 0 0 0 0 0 1.8722 1.6571 -0.6650 C 0 0 0 0 0 0 2.9273 2.6189 -0.7553 C 0 0 0 0 0 0 2.5542 3.8850 -0.3925 C 0 0 0 0 0 0 0.8903 3.9142 0.1069 S 0 0 0 0 0 0 3.3826 5.1307 -0.3795 C 0 0 0 0 0 0 4.4673 5.1207 -1.4431 C 0 0 0 0 0 0 5.8083 4.8561 -1.0921 C 0 0 0 0 0 0 6.8081 4.8367 -2.0842 C 0 0 0 0 0 0 6.4711 5.0806 -3.4298 C 0 0 0 0 0 0 5.1335 5.3436 -3.7836 C 0 0 0 0 0 0 4.1334 5.3633 -2.7922 C 0 0 0 0 0 0 2.0573 0.2165 -1.0203 C 0 0 0 0 0 0 1.4026 -0.6932 -0.5235 O 0 0 0 0 0 0 2.9397 -0.0260 -1.9827 N 0 0 0 0 0 0 -4.8097 2.5443 1.8266 Br 0 0 0 0 0 0 -3.6066 -2.7066 -0.7770 H 0 0 0 0 0 0 -2.8836 -3.0393 0.8107 H 0 0 0 0 0 0 -4.6469 -2.9064 0.6486 H 0 0 0 0 0 0 -5.5069 -0.6014 1.4443 H 0 0 0 0 0 0 -0.4262 0.4990 -0.0607 H 0 0 0 0 0 0 3.9222 2.3581 -1.0847 H 0 0 0 0 0 0 2.7462 6.0024 -0.5388 H 0 0 0 0 0 0 3.8318 5.2611 0.6056 H 0 0 0 0 0 0 6.0745 4.6665 -0.0621 H 0 0 0 0 0 0 7.8346 4.6368 -1.8124 H 0 0 0 0 0 0 7.2388 5.0686 -4.1901 H 0 0 0 0 0 0 4.8742 5.5324 -4.8154 H 0 0 0 0 0 0 3.1072 5.5621 -3.0678 H 0 0 0 0 0 0 3.4218 0.7362 -2.4294 H 0 0 0 0 0 0 3.0688 -0.9816 -2.2724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02755198 > 4.72737 > 0.000131842 > 1 > ZINC02755198-2647 $$$$ ZINC02755791 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.5961 3.6715 12.5412 C 0 0 0 0 0 0 7.5088 3.7952 11.4826 C 0 0 0 0 0 0 6.3408 3.9311 11.8360 O 0 0 0 0 0 0 7.9284 3.7601 10.2060 N 0 0 0 0 0 0 7.1695 3.8452 9.0066 C 0 0 0 0 0 0 7.8646 4.1665 7.8224 C 0 0 0 0 0 0 7.1870 4.2533 6.5916 C 0 0 0 0 0 0 5.7961 4.0032 6.5215 C 0 0 0 0 0 0 5.1011 3.6798 7.7051 C 0 0 0 0 0 0 5.7790 3.5935 8.9357 C 0 0 0 0 0 0 5.0380 4.0891 5.3228 N 0 0 0 0 0 0 5.4552 4.0973 4.0455 C 0 0 0 0 0 0 6.6158 3.9176 3.6813 O 0 0 0 0 0 0 4.3536 4.2347 3.0330 C 0 0 0 0 0 0 4.4490 3.5559 1.7987 C 0 0 0 0 0 0 3.4346 3.6851 0.8305 C 0 0 0 0 0 0 2.3150 4.5041 1.0826 C 0 0 0 0 0 0 2.2211 5.1990 2.3064 C 0 0 0 0 0 0 3.2366 5.0694 3.2744 C 0 0 0 0 0 0 1.2193 4.6359 0.0369 C 0 0 0 0 0 0 0.3625 3.4619 -0.0129 N 0 0 0 0 0 0 0.0700 2.5526 0.9885 C 0 0 0 0 0 0 -0.8054 1.6690 0.4364 C 0 0 0 0 0 0 -1.0183 2.0970 -0.8985 C 0 0 0 0 0 0 -0.3137 3.1905 -1.1585 N 0 0 0 0 0 0 -1.5912 0.1631 1.2939 Br 0 0 0 0 0 0 9.2952 4.5047 12.4718 H 0 0 0 0 0 0 8.1559 3.6808 13.5389 H 0 0 0 0 0 0 9.1443 2.7371 12.4218 H 0 0 0 0 0 0 8.9266 3.7102 10.0839 H 0 0 0 0 0 0 8.9269 4.3603 7.8437 H 0 0 0 0 0 0 7.7577 4.5203 5.7147 H 0 0 0 0 0 0 4.0390 3.4845 7.6848 H 0 0 0 0 0 0 5.2096 3.3247 9.8127 H 0 0 0 0 0 0 4.0379 4.1137 5.4310 H 0 0 0 0 0 0 5.3086 2.9321 1.5938 H 0 0 0 0 0 0 3.5202 3.1546 -0.1077 H 0 0 0 0 0 0 1.3745 5.8413 2.5045 H 0 0 0 0 0 0 3.1563 5.6312 4.1941 H 0 0 0 0 0 0 1.6734 4.7871 -0.9439 H 0 0 0 0 0 0 0.5983 5.5094 0.2384 H 0 0 0 0 0 0 0.5011 2.6091 1.9770 H 0 0 0 0 0 0 -1.6468 1.6661 -1.6644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 M END > ZINC02755791 > 9.6711 > 0.00011444 > 1 > ZINC02755791-2648 $$$$ ZINC02756446 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6363 0.3025 2.2392 C 0 0 0 0 0 0 1.0668 1.4637 1.5446 O 0 0 0 0 0 0 0.3145 1.9166 0.4804 C 0 0 0 0 0 0 -0.9933 1.4372 0.2091 C 0 0 0 0 0 0 -1.7394 1.9506 -0.8679 C 0 0 0 0 0 0 -1.1920 2.9490 -1.6898 C 0 0 0 0 0 0 0.1010 3.4344 -1.4339 C 0 0 0 0 0 0 0.8597 2.9294 -0.3534 C 0 0 0 0 0 0 2.2483 3.4586 -0.1355 C 0 0 0 0 0 0 3.2176 2.7074 -0.0288 O 0 0 0 0 0 0 2.3265 4.7966 -0.0638 N 0 0 0 0 0 0 3.4867 5.4750 0.0879 N 0 0 0 0 0 0 3.4223 6.7390 0.2978 C 0 0 0 0 0 0 4.6258 7.5568 0.4825 C 0 0 0 0 0 0 4.6488 8.9533 0.7743 C 0 0 0 0 0 0 5.8723 9.4479 0.8790 N 0 0 0 0 0 0 6.6644 8.3833 0.6558 N 0 0 0 0 0 0 7.6736 8.4483 0.6894 H 0 0 0 0 0 0 5.9589 7.2267 0.4110 C 0 0 0 0 0 0 6.6739 5.9819 0.1407 C 0 0 0 0 0 0 6.4102 4.8159 0.8843 C 0 0 0 0 0 0 7.0964 3.6201 0.6099 C 0 0 0 0 0 0 8.0785 3.5719 -0.4091 C 0 0 0 0 0 0 8.3656 4.7411 -1.1503 C 0 0 0 0 0 0 7.6582 5.9367 -0.8683 C 0 0 0 0 0 0 9.3360 4.6414 -2.1267 O 0 0 0 0 0 0 9.5820 5.7650 -2.9579 C 0 0 0 0 0 0 8.7886 2.4336 -0.7290 O 0 0 0 0 0 0 8.3956 1.2070 -0.1320 C 0 0 0 0 0 0 -2.1039 3.5801 -3.0097 Cl 0 0 0 0 0 0 -0.2846 0.4883 2.7929 H 0 0 0 0 0 0 0.4897 -0.5392 1.5608 H 0 0 0 0 0 0 1.4006 0.0137 2.9607 H 0 0 0 0 0 0 -1.4540 0.6765 0.8200 H 0 0 0 0 0 0 -2.7340 1.5779 -1.0644 H 0 0 0 0 0 0 0.5173 4.1867 -2.0883 H 0 0 0 0 0 0 1.4815 5.3434 -0.1007 H 0 0 0 0 0 0 2.4564 7.2436 0.3515 H 0 0 0 0 0 0 3.8117 9.6228 0.9120 H 0 0 0 0 0 0 5.6585 4.8283 1.6603 H 0 0 0 0 0 0 6.8424 2.7500 1.1949 H 0 0 0 0 0 0 7.8465 6.8380 -1.4295 H 0 0 0 0 0 0 10.3402 5.5048 -3.6964 H 0 0 0 0 0 0 8.6842 6.0652 -3.4998 H 0 0 0 0 0 0 9.9599 6.6111 -2.3827 H 0 0 0 0 0 0 8.5634 1.2173 0.9456 H 0 0 0 0 0 0 7.3473 0.9815 -0.3338 H 0 0 0 0 0 0 8.9928 0.3969 -0.5500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02756446 > 28.4409 > 5.15787e-05 > 1 > ZINC02756446-2649 $$$$ ZINC02756446 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6246 0.3454 2.3176 C 0 0 0 0 0 0 1.0455 1.5085 1.6205 O 0 0 0 0 0 0 0.2966 1.9442 0.5469 C 0 0 0 0 0 0 -1.0128 1.4647 0.2839 C 0 0 0 0 0 0 -1.7566 1.9613 -0.8026 C 0 0 0 0 0 0 -1.2051 2.9427 -1.6422 C 0 0 0 0 0 0 0.0898 3.4277 -1.3946 C 0 0 0 0 0 0 0.8460 2.9396 -0.3047 C 0 0 0 0 0 0 2.2367 3.4671 -0.0960 C 0 0 0 0 0 0 3.2024 2.7139 0.0246 O 0 0 0 0 0 0 2.3186 4.8060 -0.0463 N 0 0 0 0 0 0 3.4807 5.4862 0.0850 N 0 0 0 0 0 0 3.4180 6.7492 0.2968 C 0 0 0 0 0 0 4.6171 7.5812 0.4551 C 0 0 0 0 0 0 4.5980 8.9228 0.7242 C 0 0 0 0 0 0 5.9017 9.3490 0.7697 N 0 0 0 0 0 0 6.7714 8.3522 0.5418 N 0 0 0 0 0 0 6.2125 10.2957 0.9486 H 0 0 0 0 0 0 6.0186 7.2700 0.3606 C 0 0 0 0 0 0 6.7083 6.0020 0.0894 C 0 0 0 0 0 0 6.3892 4.8297 0.8012 C 0 0 0 0 0 0 7.0357 3.6165 0.5065 C 0 0 0 0 0 0 8.0357 3.5577 -0.4952 C 0 0 0 0 0 0 8.3872 4.7361 -1.1934 C 0 0 0 0 0 0 7.7161 5.9487 -0.8957 C 0 0 0 0 0 0 9.3774 4.6276 -2.1489 O 0 0 0 0 0 0 9.7873 5.8018 -2.8322 C 0 0 0 0 0 0 8.7060 2.4004 -0.8347 O 0 0 0 0 0 0 8.2622 1.1773 -0.2676 C 0 0 0 0 0 0 -2.1145 3.5541 -2.9730 Cl 0 0 0 0 0 0 -0.2970 0.5255 2.8722 H 0 0 0 0 0 0 0.4831 -0.4987 1.6411 H 0 0 0 0 0 0 1.3919 0.0636 3.0386 H 0 0 0 0 0 0 -1.4763 0.7173 0.9090 H 0 0 0 0 0 0 -2.7525 1.5889 -0.9927 H 0 0 0 0 0 0 0.5097 4.1658 -2.0626 H 0 0 0 0 0 0 1.4739 5.3525 -0.0892 H 0 0 0 0 0 0 2.4492 7.2454 0.3706 H 0 0 0 0 0 0 3.7724 9.6022 0.8790 H 0 0 0 0 0 0 5.6282 4.8507 1.5672 H 0 0 0 0 0 0 6.7379 2.7420 1.0633 H 0 0 0 0 0 0 7.9526 6.8639 -1.4151 H 0 0 0 0 0 0 10.5899 5.5512 -3.5256 H 0 0 0 0 0 0 8.9702 6.2292 -3.4147 H 0 0 0 0 0 0 10.1719 6.5524 -2.1403 H 0 0 0 0 0 0 8.4150 1.1612 0.8122 H 0 0 0 0 0 0 7.2096 0.9929 -0.4879 H 0 0 0 0 0 0 8.8368 0.3551 -0.6934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 39 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02756446 > 31.3756 > 7.19429e-05 > 1 > ZINC02756446-2650 $$$$ ZINC02756921 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.7311 -0.9019 0.5708 C 0 0 0 0 0 0 -4.6093 0.0929 0.3089 C 0 0 0 0 0 0 -3.3227 -0.2344 0.5731 C 0 0 0 0 0 0 -2.1876 0.6604 0.3605 C 0 0 0 0 0 0 -2.2661 1.8105 -0.0727 O 0 0 0 0 0 0 -1.0328 0.0663 0.7004 N 0 0 0 0 0 0 0.2978 0.5670 0.6742 C 0 0 0 0 0 0 0.6342 1.9322 0.4991 C 0 0 0 0 0 0 1.9812 2.3359 0.5006 C 0 0 0 0 0 0 2.9997 1.3841 0.6800 C 0 0 0 0 0 0 2.6733 0.0274 0.8644 C 0 0 0 0 0 0 1.3191 -0.3914 0.8671 C 0 0 0 0 0 0 0.9195 -1.7005 1.0512 O 0 0 0 0 0 0 1.9227 -2.6923 1.2208 C 0 0 0 0 0 0 2.3843 3.9993 0.2894 Cl 0 0 0 0 0 0 -4.9975 1.3140 -0.2279 N 0 0 0 0 0 0 -6.2727 1.8474 -0.0521 N 0 0 0 0 0 0 -6.5194 3.2062 0.0396 C 0 0 0 0 0 0 -7.6204 3.7131 0.2325 O 0 0 0 0 0 0 -5.3742 3.8940 -0.1097 O 0 0 0 0 0 0 -5.3919 5.3087 -0.0230 C 0 0 0 0 0 0 -4.0336 5.9213 -0.3183 C 0 0 0 0 0 0 -2.8445 5.2494 0.0350 C 0 0 0 0 0 0 -1.5891 5.8272 -0.2383 C 0 0 0 0 0 0 -1.5058 7.0972 -0.8616 C 0 0 0 0 0 0 -2.6987 7.7680 -1.1971 C 0 0 0 0 0 0 -3.9540 7.1887 -0.9282 C 0 0 0 0 0 0 -0.3245 7.7367 -1.1663 O 0 0 0 0 0 0 0.8919 7.0573 -0.8923 C 0 0 0 0 0 0 -6.0756 -0.8199 1.6022 H 0 0 0 0 0 0 -6.5825 -0.7552 -0.0943 H 0 0 0 0 0 0 -5.3822 -1.9229 0.4123 H 0 0 0 0 0 0 -3.1347 -1.2195 0.9751 H 0 0 0 0 0 0 -1.0894 -0.9019 0.9776 H 0 0 0 0 0 0 -0.1183 2.6937 0.3687 H 0 0 0 0 0 0 4.0332 1.6984 0.6806 H 0 0 0 0 0 0 3.4835 -0.6710 1.0046 H 0 0 0 0 0 0 1.4491 -3.6667 1.3409 H 0 0 0 0 0 0 2.5779 -2.7505 0.3505 H 0 0 0 0 0 0 2.5215 -2.5058 2.1134 H 0 0 0 0 0 0 -4.2649 2.0095 -0.3805 H 0 0 0 0 0 0 -7.0401 1.2015 0.0513 H 0 0 0 0 0 0 -6.1242 5.7073 -0.7270 H 0 0 0 0 0 0 -5.7055 5.6093 0.9775 H 0 0 0 0 0 0 -2.8901 4.2813 0.5123 H 0 0 0 0 0 0 -0.7059 5.2735 0.0409 H 0 0 0 0 0 0 -2.6463 8.7380 -1.6693 H 0 0 0 0 0 0 -4.8558 7.7199 -1.1957 H 0 0 0 0 0 0 0.9534 6.1156 -1.4397 H 0 0 0 0 0 0 1.7307 7.6769 -1.2087 H 0 0 0 0 0 0 1.0094 6.8642 0.1748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02756921 > -8.19666 > 8.58168e-05 > 1 > ZINC02756921-2651 $$$$ ZINC02757082 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.6112 1.7114 1.0469 C 0 0 0 0 0 0 3.5618 2.2731 0.4169 C 0 0 0 0 0 0 2.2675 1.5780 0.2907 C 0 0 0 0 0 0 1.0567 2.2843 0.4611 C 0 0 0 0 0 0 -0.1782 1.6185 0.3546 C 0 0 0 0 0 0 -0.2182 0.2401 0.0758 C 0 0 0 0 0 0 0.9838 -0.4852 -0.1034 C 0 0 0 0 0 0 2.2164 0.1925 0.0189 C 0 0 0 0 0 0 1.0343 -1.8816 -0.3718 N 0 0 0 0 0 0 0.0667 -2.7067 -0.8086 C 0 0 0 0 0 0 -1.0817 -2.3593 -1.0747 O 0 0 0 0 0 0 0.4709 -4.1777 -0.9903 C 0 0 0 0 0 0 0.3243 -4.6109 -2.4650 C 0 0 0 0 0 0 0.7030 -6.0894 -2.6592 C 0 0 0 0 0 0 -0.1274 -7.0001 -1.7408 C 0 0 0 0 0 0 0.0037 -6.5766 -0.2690 C 0 0 0 0 0 0 -0.3731 -5.0968 -0.0812 C 0 0 0 0 0 0 3.6097 3.5095 -0.2073 N 0 0 0 0 0 0 4.7516 4.3025 -0.2484 N 0 0 0 0 0 0 4.7785 5.4205 -0.9827 C 0 0 0 0 0 0 3.8247 5.7795 -1.6731 O 0 0 0 0 0 0 6.0749 6.1798 -0.9790 C 0 0 0 0 0 0 6.8854 6.2416 0.1802 C 0 0 0 0 0 0 8.0904 6.9734 0.1671 C 0 0 0 0 0 0 8.4905 7.6558 -0.9967 C 0 0 0 0 0 0 7.6827 7.6128 -2.1478 C 0 0 0 0 0 0 6.4774 6.8825 -2.1369 C 0 0 0 0 0 0 9.6481 8.3564 -1.0060 F 0 0 0 0 0 0 5.5711 2.1967 1.1254 H 0 0 0 0 0 0 4.5242 0.7383 1.5083 H 0 0 0 0 0 0 1.0679 3.3402 0.6906 H 0 0 0 0 0 0 -1.1003 2.1641 0.4926 H 0 0 0 0 0 0 -1.1842 -0.2382 0.0132 H 0 0 0 0 0 0 3.1409 -0.3487 -0.1164 H 0 0 0 0 0 0 1.9367 -2.3124 -0.2597 H 0 0 0 0 0 0 1.5181 -4.2907 -0.7064 H 0 0 0 0 0 0 -0.7042 -4.4545 -2.7964 H 0 0 0 0 0 0 0.9470 -3.9838 -3.1046 H 0 0 0 0 0 0 1.7648 -6.2283 -2.4518 H 0 0 0 0 0 0 0.5527 -6.3770 -3.7006 H 0 0 0 0 0 0 0.1869 -8.0377 -1.8603 H 0 0 0 0 0 0 -1.1761 -6.9605 -2.0395 H 0 0 0 0 0 0 1.0266 -6.7426 0.0713 H 0 0 0 0 0 0 -0.6339 -7.2038 0.3553 H 0 0 0 0 0 0 -0.2431 -4.8131 0.9641 H 0 0 0 0 0 0 -1.4340 -4.9629 -0.3018 H 0 0 0 0 0 0 2.8367 3.8332 -0.7827 H 0 0 0 0 0 0 5.5449 3.9745 0.2779 H 0 0 0 0 0 0 6.5870 5.7434 1.0911 H 0 0 0 0 0 0 8.7097 7.0212 1.0507 H 0 0 0 0 0 0 7.9886 8.1449 -3.0365 H 0 0 0 0 0 0 5.8571 6.8607 -3.0226 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02757082 > 13.8815 > 6.87296e-05 > 1 > ZINC02757082-2652 $$$$ ZINC02760015 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.9310 -5.0674 -0.3490 C 0 0 0 0 0 0 0.2258 -4.3961 -0.1916 C 0 0 0 0 0 0 0.2610 -2.9280 -0.0511 C 0 0 0 0 0 0 -0.7287 -2.2489 0.6917 C 0 0 0 0 0 0 -0.6978 -0.8467 0.8183 C 0 0 0 0 0 0 0.3244 -0.0927 0.2052 C 0 0 0 0 0 0 1.3069 -0.7678 -0.5570 C 0 0 0 0 0 0 1.2733 -2.1702 -0.6800 C 0 0 0 0 0 0 0.2775 1.3196 0.3649 N 0 0 0 0 0 0 1.2412 2.2348 0.1660 C 0 0 0 0 0 0 2.3888 1.9749 -0.1904 O 0 0 0 0 0 0 0.8335 3.6911 0.4337 C 0 0 0 0 0 0 1.2107 4.6761 -0.6877 C 0 0 0 0 0 0 1.6849 5.6572 0.3895 C 0 0 0 0 0 0 1.7985 4.4672 1.3482 C 0 0 0 0 0 0 1.4643 -5.0107 -0.0943 N 0 0 0 0 0 0 1.6378 -6.3907 -0.1408 N 0 0 0 0 0 0 2.8202 -6.9451 0.1444 C 0 0 0 0 0 0 3.8060 -6.2779 0.4579 O 0 0 0 0 0 0 2.8825 -8.4158 0.0609 C 0 0 0 0 0 0 3.9301 -9.2730 0.2829 C 0 0 0 0 0 0 3.4399 -10.5918 0.0625 C 0 0 0 0 0 0 2.1312 -10.4214 -0.2757 C 0 0 0 0 0 0 1.7600 -9.1168 -0.2866 O 0 0 0 0 0 0 0.9235 -11.8291 -0.6930 Br 0 0 0 0 0 0 -0.9739 -6.1424 -0.4278 H 0 0 0 0 0 0 -1.8735 -4.5424 -0.4072 H 0 0 0 0 0 0 -1.5136 -2.8052 1.1824 H 0 0 0 0 0 0 -1.4661 -0.3593 1.4000 H 0 0 0 0 0 0 2.0929 -0.2319 -1.0676 H 0 0 0 0 0 0 2.0281 -2.6593 -1.2782 H 0 0 0 0 0 0 -0.5893 1.6877 0.7195 H 0 0 0 0 0 0 -0.2059 3.8080 0.7449 H 0 0 0 0 0 0 2.0236 4.3275 -1.3286 H 0 0 0 0 0 0 0.3668 5.0332 -1.2782 H 0 0 0 0 0 0 0.9124 6.3689 0.6856 H 0 0 0 0 0 0 2.6301 6.1545 0.1677 H 0 0 0 0 0 0 1.4145 4.6611 2.3498 H 0 0 0 0 0 0 2.8070 4.0491 1.3845 H 0 0 0 0 0 0 2.2897 -4.4765 0.1632 H 0 0 0 0 0 0 0.8347 -6.9407 -0.4052 H 0 0 0 0 0 0 4.9276 -8.9715 0.5701 H 0 0 0 0 0 0 3.9666 -11.5316 0.1397 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC02760015 > 4.67759 > 0.000100425 > 1 > ZINC02760015-2653 $$$$ ZINC02760890 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1978 7.5424 -0.2397 C 0 0 0 0 0 0 -0.7035 6.1373 -0.1943 C 0 0 0 0 0 0 -2.0006 5.7111 -0.0605 C 0 0 0 0 0 0 -2.1187 4.2691 -0.0642 C 0 0 0 0 0 0 -0.8919 3.6302 -0.1575 C 0 0 0 0 0 0 0.4005 4.8043 -0.2973 S 0 0 0 0 0 0 -0.6889 2.2831 -0.1292 N 0 0 0 0 0 0 0.4014 1.5611 -0.4366 C 0 0 0 0 0 0 1.4896 2.0270 -0.7701 O 0 0 0 0 0 0 0.2295 0.0784 -0.2792 C 0 0 0 0 0 0 -1.0096 -0.5469 -0.5448 C 0 0 0 0 0 0 -1.1610 -1.9396 -0.4112 C 0 0 0 0 0 0 -0.0465 -2.7187 -0.0111 C 0 0 0 0 0 0 1.2078 -2.1101 0.2446 C 0 0 0 0 0 0 1.3305 -0.7155 0.1018 C 0 0 0 0 0 0 2.3405 -2.7940 0.6305 O 0 0 0 0 0 0 2.2630 -4.2047 0.7695 C 0 0 0 0 0 0 -2.4099 -2.4521 -0.6888 O 0 0 0 0 0 0 -2.6083 -3.8520 -0.5590 C 0 0 0 0 0 0 -3.4027 3.4852 0.0459 C 0 0 0 0 0 0 -3.4554 2.3502 0.5122 O 0 0 0 0 0 0 -4.4905 4.0333 -0.4818 N 0 0 0 0 0 0 -3.1485 6.6110 0.0679 C 0 0 0 0 0 0 -3.8361 6.7210 1.2947 C 0 0 0 0 0 0 -4.9499 7.5757 1.4079 C 0 0 0 0 0 0 -5.3771 8.3271 0.2959 C 0 0 0 0 0 0 -4.6880 8.2265 -0.9282 C 0 0 0 0 0 0 -3.5746 7.3712 -1.0411 C 0 0 0 0 0 0 0.8818 7.5781 -0.0913 H 0 0 0 0 0 0 -0.4197 8.0020 -1.2027 H 0 0 0 0 0 0 -0.6609 8.1486 0.5393 H 0 0 0 0 0 0 -1.4967 1.7383 0.1469 H 0 0 0 0 0 0 -1.8638 0.0335 -0.8635 H 0 0 0 0 0 0 -0.1520 -3.7850 0.0948 H 0 0 0 0 0 0 2.2870 -0.2471 0.2896 H 0 0 0 0 0 0 1.9959 -4.6840 -0.1732 H 0 0 0 0 0 0 3.2373 -4.5898 1.0699 H 0 0 0 0 0 0 1.5445 -4.4904 1.5389 H 0 0 0 0 0 0 -1.9663 -4.4105 -1.2414 H 0 0 0 0 0 0 -2.4295 -4.1868 0.4637 H 0 0 0 0 0 0 -3.6416 -4.0929 -0.8080 H 0 0 0 0 0 0 -4.4501 4.9764 -0.8390 H 0 0 0 0 0 0 -5.3525 3.5150 -0.4478 H 0 0 0 0 0 0 -3.5091 6.1470 2.1505 H 0 0 0 0 0 0 -5.4739 7.6572 2.3496 H 0 0 0 0 0 0 -6.2292 8.9862 0.3845 H 0 0 0 0 0 0 -5.0102 8.8099 -1.7790 H 0 0 0 0 0 0 -3.0432 7.3001 -1.9799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02760890 > -3.02608 > 6.84318e-05 > 1 > ZINC02760890-2654 $$$$ ZINC02760947 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.9345 -5.4757 0.7816 C 0 0 0 0 0 0 -12.6526 -4.3168 0.1551 C 0 0 0 0 0 0 -14.0372 -4.3557 -0.1989 C 0 0 0 0 0 0 -14.4922 -3.1876 -0.7498 C 0 0 0 0 0 0 -13.2293 -1.9957 -0.8451 S 0 0 0 0 0 0 -12.0668 -3.1059 -0.1456 C 0 0 0 0 0 0 -10.6832 -2.6080 0.0580 C 0 0 0 0 0 0 -9.9345 -3.1241 0.8895 O 0 0 0 0 0 0 -10.2652 -1.6160 -0.7378 N 0 0 0 0 0 0 -8.9729 -1.1172 -0.6272 N 0 0 0 0 0 0 -8.5652 0.0747 -1.2053 C 0 0 0 0 0 0 -9.3698 0.8581 -1.9487 C 0 0 0 0 0 0 -7.1758 0.4604 -0.8936 C 0 0 0 0 0 0 -6.8450 1.8023 -0.6069 C 0 0 0 0 0 0 -5.5167 2.1699 -0.3186 C 0 0 0 0 0 0 -4.4874 1.2057 -0.3229 C 0 0 0 0 0 0 -4.8142 -0.1407 -0.6110 C 0 0 0 0 0 0 -6.1444 -0.5043 -0.8965 C 0 0 0 0 0 0 -3.1758 1.6561 -0.0110 N 0 0 0 0 0 0 -1.9914 1.0365 -0.1360 C 0 0 0 0 0 0 -1.8237 -0.0995 -0.5765 O 0 0 0 0 0 0 -0.8381 1.8482 0.2983 C 0 0 0 0 0 0 0.4982 1.5589 0.3166 C 0 0 0 0 0 0 1.1570 2.7087 0.8350 C 0 0 0 0 0 0 0.1766 3.6236 1.0982 C 0 0 0 0 0 0 -1.0444 3.1132 0.7755 O 0 0 0 0 0 0 0.1825 5.0092 1.6451 C 0 0 0 0 0 0 -11.6095 -5.2336 1.7940 H 0 0 0 0 0 0 -12.5676 -6.3608 0.8417 H 0 0 0 0 0 0 -11.0461 -5.7451 0.2097 H 0 0 0 0 0 0 -14.6475 -5.2326 -0.0345 H 0 0 0 0 0 0 -15.4884 -2.9522 -1.0968 H 0 0 0 0 0 0 -10.8470 -1.2019 -1.4489 H 0 0 0 0 0 0 -8.3931 -1.5853 0.0636 H 0 0 0 0 0 0 -10.3954 0.6004 -2.1613 H 0 0 0 0 0 0 -9.0082 1.7858 -2.3678 H 0 0 0 0 0 0 -7.6162 2.5581 -0.5931 H 0 0 0 0 0 0 -5.2985 3.2041 -0.0968 H 0 0 0 0 0 0 -4.0654 -0.9181 -0.6179 H 0 0 0 0 0 0 -6.3653 -1.5358 -1.1299 H 0 0 0 0 0 0 -3.0904 2.5996 0.3342 H 0 0 0 0 0 0 0.9361 0.6256 -0.0076 H 0 0 0 0 0 0 2.2167 2.8468 0.9947 H 0 0 0 0 0 0 -0.2342 5.7113 0.9230 H 0 0 0 0 0 0 -0.4118 5.0670 2.5571 H 0 0 0 0 0 0 1.1967 5.3307 1.8822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02760947 > 7.6756 > 8.87023e-05 > 1 > ZINC02760947-2655 $$$$ ZINC02761401 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5025 7.6383 -1.4944 C 0 0 0 0 0 0 3.8073 6.2125 -1.9652 C 0 0 0 0 0 0 2.9944 5.1796 -1.2096 C 0 0 0 0 0 0 1.7190 4.8047 -1.6766 C 0 0 0 0 0 0 0.9691 3.8352 -0.9840 C 0 0 0 0 0 0 1.4817 3.2310 0.1834 C 0 0 0 0 0 0 2.7523 3.6241 0.6557 C 0 0 0 0 0 0 3.5067 4.5915 -0.0359 C 0 0 0 0 0 0 0.7138 2.2024 0.8748 C 0 0 0 0 0 0 1.0340 0.9269 1.2569 C 0 0 0 0 0 0 -0.1731 0.4399 1.8417 C 0 0 0 0 0 0 -1.1485 1.3394 1.8369 N 0 0 0 0 0 0 -0.5960 2.4128 1.2395 N 0 0 0 0 0 0 -1.1106 3.2721 1.0961 H 0 0 0 0 0 0 2.3043 0.2321 1.0659 C 0 0 0 0 0 0 2.4012 -1.0441 1.1786 N 0 0 0 0 0 0 3.6976 -1.4743 0.8866 N 0 0 2 0 0 0 4.0568 -2.0824 -0.6878 S 0 0 0 0 0 0 5.5081 -2.3093 -0.7254 O 0 0 0 0 0 0 3.1165 -3.1797 -0.9561 O 0 0 0 0 0 0 3.6657 -0.7019 -1.7665 C 0 0 0 0 0 0 2.4527 -0.6889 -2.4840 C 0 0 0 0 0 0 2.1382 0.4160 -3.3018 C 0 0 0 0 0 0 3.0343 1.5000 -3.3987 C 0 0 0 0 0 0 4.2449 1.4841 -2.6767 C 0 0 0 0 0 0 4.5646 0.3794 -1.8605 C 0 0 0 0 0 0 2.6516 2.8450 -4.4072 Cl 0 0 0 0 0 0 2.4503 7.8842 -1.6409 H 0 0 0 0 0 0 3.7295 7.7597 -0.4349 H 0 0 0 0 0 0 4.0950 8.3667 -2.0482 H 0 0 0 0 0 0 4.8696 5.9984 -1.8411 H 0 0 0 0 0 0 3.6014 6.1201 -3.0328 H 0 0 0 0 0 0 1.3180 5.2487 -2.5768 H 0 0 0 0 0 0 0.0030 3.5395 -1.3671 H 0 0 0 0 0 0 3.1534 3.1814 1.5559 H 0 0 0 0 0 0 4.4787 4.8803 0.3377 H 0 0 0 0 0 0 -0.3658 -0.5352 2.2663 H 0 0 0 0 0 0 3.1718 0.8370 0.7949 H 0 0 0 0 0 0 3.9981 -2.1686 1.5696 H 0 0 0 0 0 0 1.7690 -1.5212 -2.3950 H 0 0 0 0 0 0 1.2102 0.4330 -3.8546 H 0 0 0 0 0 0 4.9257 2.3195 -2.7516 H 0 0 0 0 0 0 5.4888 0.3537 -1.3014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02761401 > 13.2397 > 7.03372e-05 > 1 > 17_R_18_16_39 > 17_R_18_16_39 > ZINC02761401-2656 $$$$ ZINC02761401 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6372 7.4975 -1.6957 C 0 0 0 0 0 0 3.8654 6.0443 -2.1239 C 0 0 0 0 0 0 2.9854 5.0809 -1.3524 C 0 0 0 0 0 0 1.6996 4.7601 -1.8326 C 0 0 0 0 0 0 0.8865 3.8541 -1.1252 C 0 0 0 0 0 0 1.3472 3.2607 0.0688 C 0 0 0 0 0 0 2.6263 3.6040 0.5583 C 0 0 0 0 0 0 3.4434 4.5073 -0.1491 C 0 0 0 0 0 0 0.5129 2.2769 0.7662 C 0 0 0 0 0 0 0.8635 0.9659 1.2195 C 0 0 0 0 0 0 -0.2974 0.4740 1.7499 C 0 0 0 0 0 0 -1.2475 1.4568 1.6071 N 0 0 0 0 0 0 -0.7646 2.5570 1.0006 N 0 0 0 0 0 0 -2.2135 1.3905 1.9025 H 0 0 0 0 0 0 2.1510 0.2858 1.1003 C 0 0 0 0 0 0 2.2667 -0.9796 1.2939 N 0 0 0 0 0 0 3.5775 -1.4050 1.0651 N 0 0 2 0 0 0 4.0041 -2.0603 -0.4734 S 0 0 0 0 0 0 5.4434 -2.3500 -0.4167 O 0 0 0 0 0 0 3.0345 -3.1226 -0.7767 O 0 0 0 0 0 0 3.7395 -0.6890 -1.6018 C 0 0 0 0 0 0 2.5848 -0.6506 -2.4091 C 0 0 0 0 0 0 2.3750 0.4435 -3.2739 C 0 0 0 0 0 0 3.3172 1.4908 -3.3290 C 0 0 0 0 0 0 4.4673 1.4509 -2.5149 C 0 0 0 0 0 0 4.6821 0.3575 -1.6506 C 0 0 0 0 0 0 3.0699 2.8156 -4.4043 Cl 0 0 0 0 0 0 2.6022 7.7974 -1.8625 H 0 0 0 0 0 0 3.8572 7.6343 -0.6366 H 0 0 0 0 0 0 4.2764 8.1761 -2.2606 H 0 0 0 0 0 0 4.9117 5.7724 -1.9792 H 0 0 0 0 0 0 3.6674 5.9341 -3.1911 H 0 0 0 0 0 0 1.3357 5.1996 -2.7502 H 0 0 0 0 0 0 -0.0947 3.6030 -1.5020 H 0 0 0 0 0 0 2.9833 3.1758 1.4831 H 0 0 0 0 0 0 4.4206 4.7604 0.2358 H 0 0 0 0 0 0 -0.5158 -0.4834 2.2013 H 0 0 0 0 0 0 3.0143 0.8889 0.8133 H 0 0 0 0 0 0 3.8613 -2.0714 1.7821 H 0 0 0 0 0 0 1.8664 -1.4559 -2.3555 H 0 0 0 0 0 0 1.4933 0.4806 -3.8969 H 0 0 0 0 0 0 5.1828 2.2591 -2.5578 H 0 0 0 0 0 0 5.5604 0.3135 -1.0229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 37 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02761401 > 13.8688 > 0.000112402 > 1 > 17_R_18_16_39 > 17_R_18_16_39 > ZINC02761401-2657 $$$$ ZINC02761615 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.3683 -3.2564 -0.7476 C 0 0 0 0 0 0 -9.9085 -3.5619 -0.7607 C 0 0 0 0 0 0 -9.2987 -4.7495 -1.0759 C 0 0 0 0 0 0 -7.8766 -4.6914 -0.9814 C 0 0 0 0 0 0 -7.4094 -3.4592 -0.6047 C 0 0 0 0 0 0 -8.7329 -2.3446 -0.3341 S 0 0 0 0 0 0 -6.0205 -3.0014 -0.3808 C 0 0 0 0 0 0 -5.1240 -3.8361 -0.2791 O 0 0 0 0 0 0 -5.8264 -1.6701 -0.3689 N 0 0 0 0 0 0 -4.6311 -0.9258 -0.1720 C 0 0 0 0 0 0 -4.6605 0.4425 -0.5125 C 0 0 0 0 0 0 -3.5220 1.2511 -0.3314 C 0 0 0 0 0 0 -2.3290 0.7096 0.1941 C 0 0 0 0 0 0 -2.3063 -0.6568 0.5504 C 0 0 0 0 0 0 -3.4432 -1.4684 0.3725 C 0 0 0 0 0 0 -1.1379 1.5571 0.3935 C 0 0 0 0 0 0 -1.2346 2.8280 0.8284 C 0 0 0 0 0 0 0.0604 0.9526 0.0472 N 0 0 0 0 0 0 1.2872 1.6033 0.1011 N 0 0 0 0 0 0 2.3728 1.0575 -0.4604 C 0 0 0 0 0 0 2.3295 -0.0351 -1.0268 O 0 0 0 0 0 0 3.6496 1.7953 -0.3501 C 0 0 0 0 0 0 4.9231 1.3971 -0.6627 C 0 0 0 0 0 0 5.9024 2.4067 -0.4254 C 0 0 0 0 0 0 5.3675 3.5721 0.0619 C 0 0 0 0 0 0 3.6355 3.4455 0.2353 S 0 0 0 0 0 0 6.0842 4.8299 0.4206 C 0 0 0 0 0 0 -11.6902 -2.9501 0.2480 H 0 0 0 0 0 0 -11.6008 -2.4481 -1.4412 H 0 0 0 0 0 0 -11.9569 -4.1273 -1.0374 H 0 0 0 0 0 0 -9.8159 -5.6530 -1.3655 H 0 0 0 0 0 0 -7.2411 -5.5407 -1.1882 H 0 0 0 0 0 0 -6.6546 -1.1281 -0.5522 H 0 0 0 0 0 0 -5.5551 0.8862 -0.9237 H 0 0 0 0 0 0 -3.5652 2.2927 -0.6129 H 0 0 0 0 0 0 -1.4157 -1.0927 0.9792 H 0 0 0 0 0 0 -3.3799 -2.5036 0.6721 H 0 0 0 0 0 0 -2.1943 3.2586 1.0747 H 0 0 0 0 0 0 -0.3740 3.4659 0.9536 H 0 0 0 0 0 0 0.0730 0.0522 -0.4239 H 0 0 0 0 0 0 1.3050 2.4851 0.5887 H 0 0 0 0 0 0 5.1726 0.4197 -1.0505 H 0 0 0 0 0 0 6.9524 2.2422 -0.6211 H 0 0 0 0 0 0 5.7212 5.6659 -0.1776 H 0 0 0 0 0 0 5.9317 5.0756 1.4718 H 0 0 0 0 0 0 7.1570 4.7359 0.2501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02761615 > 4.02038 > 0.00011151 > 1 > ZINC02761615-2658 $$$$ ZINC02761979 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.3953 4.8211 12.5664 C 0 0 0 0 0 0 7.5707 4.8669 11.2778 C 0 0 0 0 0 0 6.5779 5.5945 11.2717 O 0 0 0 0 0 0 7.9610 4.1164 10.2112 N 0 0 0 0 0 0 9.2057 3.3386 10.2691 C 0 0 0 0 0 0 7.2565 4.1360 8.9639 C 0 0 0 0 0 0 7.9720 4.2689 7.7516 C 0 0 0 0 0 0 7.2996 4.2700 6.5146 C 0 0 0 0 0 0 5.8931 4.1266 6.4646 C 0 0 0 0 0 0 5.1764 3.9984 7.6721 C 0 0 0 0 0 0 5.8497 3.9956 8.9081 C 0 0 0 0 0 0 5.1434 4.1428 5.2580 N 0 0 0 0 0 0 5.5560 3.9437 3.9950 C 0 0 0 0 0 0 6.6879 3.5894 3.6702 O 0 0 0 0 0 0 4.4742 4.0745 2.9604 C 0 0 0 0 0 0 4.4886 3.2380 1.8232 C 0 0 0 0 0 0 3.4924 3.3564 0.8350 C 0 0 0 0 0 0 2.4734 4.3216 0.9685 C 0 0 0 0 0 0 2.4626 5.1728 2.0932 C 0 0 0 0 0 0 3.4598 5.0537 3.0813 C 0 0 0 0 0 0 1.3960 4.4417 -0.0974 C 0 0 0 0 0 0 0.4049 3.3818 0.0002 N 0 0 0 0 0 0 0.0211 2.6455 1.1073 C 0 0 0 0 0 0 -0.9613 1.8115 0.6699 C 0 0 0 0 0 0 -1.1413 2.0928 -0.7082 C 0 0 0 0 0 0 -0.3155 3.0532 -1.1026 N 0 0 0 0 0 0 -1.9080 0.5289 1.7086 Br 0 0 0 0 0 0 9.4340 5.0913 12.3787 H 0 0 0 0 0 0 7.9958 5.5298 13.2923 H 0 0 0 0 0 0 8.3555 3.8293 13.0157 H 0 0 0 0 0 0 10.0738 3.9983 10.2444 H 0 0 0 0 0 0 9.2588 2.7237 11.1678 H 0 0 0 0 0 0 9.2882 2.6466 9.4303 H 0 0 0 0 0 0 9.0456 4.3871 7.7569 H 0 0 0 0 0 0 7.8858 4.3925 5.6160 H 0 0 0 0 0 0 4.1013 3.8951 7.6663 H 0 0 0 0 0 0 5.2745 3.8877 9.8167 H 0 0 0 0 0 0 4.1527 4.2896 5.3531 H 0 0 0 0 0 0 5.2717 2.5005 1.7089 H 0 0 0 0 0 0 3.5146 2.7046 -0.0275 H 0 0 0 0 0 0 1.6948 5.9263 2.1987 H 0 0 0 0 0 0 3.4467 5.7332 3.9216 H 0 0 0 0 0 0 1.8596 4.4053 -1.0846 H 0 0 0 0 0 0 0.8849 5.4019 -0.0208 H 0 0 0 0 0 0 0.4702 2.7721 2.0812 H 0 0 0 0 0 0 -1.8277 1.6487 -1.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 M END > ZINC02761979 > 33.8077 > 0.000130869 > 1 > ZINC02761979-2659 $$$$ ZINC02762533 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.0119 8.3893 -0.3040 C 0 0 0 0 0 0 4.5758 8.7767 -0.1070 C 0 0 0 0 0 0 4.1510 10.1286 0.0825 C 0 0 0 0 0 0 2.7965 10.2585 0.2349 C 0 0 0 0 0 0 1.9962 8.7171 0.1432 S 0 0 0 0 0 0 3.5233 7.8870 -0.0857 C 0 0 0 0 0 0 3.4810 6.4131 -0.2580 C 0 0 0 0 0 0 4.3958 5.8093 -0.8207 O 0 0 0 0 0 0 2.4384 5.7631 0.2735 N 0 0 0 0 0 0 2.3434 4.3799 0.1777 N 0 0 0 0 0 0 1.1848 3.6749 0.4632 C 0 0 0 0 0 0 0.0420 4.2534 0.8795 C 0 0 0 0 0 0 1.2779 2.2230 0.2182 C 0 0 0 0 0 0 0.2038 1.5178 -0.3663 C 0 0 0 0 0 0 0.2914 0.1304 -0.5911 C 0 0 0 0 0 0 1.4559 -0.5820 -0.2367 C 0 0 0 0 0 0 2.5275 0.1174 0.3672 C 0 0 0 0 0 0 2.4363 1.5051 0.5887 C 0 0 0 0 0 0 1.4619 -1.9829 -0.4781 N 0 0 0 0 0 0 2.4922 -2.8431 -0.5237 C 0 0 0 0 0 0 3.6721 -2.5114 -0.4251 O 0 0 0 0 0 0 2.1026 -4.2474 -0.7858 C 0 0 0 0 0 0 0.8999 -4.9484 -0.4743 C 0 0 0 0 0 0 1.0719 -6.2265 -0.9227 C 0 0 0 0 0 0 2.3001 -6.3736 -1.4839 O 0 0 0 0 0 0 2.9262 -5.1659 -1.3893 C 0 0 0 0 0 0 4.3118 -5.1190 -1.9459 C 0 0 0 0 0 0 6.1722 7.9741 -1.2995 H 0 0 0 0 0 0 6.6812 9.2420 -0.1910 H 0 0 0 0 0 0 6.3190 7.6324 0.4183 H 0 0 0 0 0 0 4.8497 10.9534 0.0965 H 0 0 0 0 0 0 2.2214 11.1609 0.3867 H 0 0 0 0 0 0 1.6953 6.2312 0.7678 H 0 0 0 0 0 0 3.1237 3.9308 -0.2936 H 0 0 0 0 0 0 -0.0460 5.3169 1.0366 H 0 0 0 0 0 0 -0.8400 3.6618 1.0773 H 0 0 0 0 0 0 -0.6925 2.0439 -0.6597 H 0 0 0 0 0 0 -0.5456 -0.3771 -1.0475 H 0 0 0 0 0 0 3.4285 -0.3887 0.6800 H 0 0 0 0 0 0 3.2634 2.0142 1.0618 H 0 0 0 0 0 0 0.5716 -2.4017 -0.6871 H 0 0 0 0 0 0 0.0202 -4.5702 0.0248 H 0 0 0 0 0 0 0.4591 -7.1168 -0.9173 H 0 0 0 0 0 0 5.0391 -4.9546 -1.1507 H 0 0 0 0 0 0 4.5675 -6.0504 -2.4510 H 0 0 0 0 0 0 4.4126 -4.3058 -2.6647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02762533 > 6.80613 > 5.23783e-05 > 1 > ZINC02762533-2660 $$$$ ZINC02762830 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.7231 11.8848 1.2816 C 0 0 0 0 0 0 -5.6260 12.4785 0.6053 O 0 0 0 0 0 0 -5.1729 11.8886 -0.5569 C 0 0 0 0 0 0 -5.7787 10.7502 -1.1450 C 0 0 0 0 0 0 -5.2658 10.1968 -2.3313 C 0 0 0 0 0 0 -4.1346 10.7680 -2.9458 C 0 0 0 0 0 0 -3.5302 11.9035 -2.3691 C 0 0 0 0 0 0 -4.0413 12.4703 -1.1744 C 0 0 0 0 0 0 -3.4914 13.5766 -0.5595 O 0 0 0 0 0 0 -2.3215 14.1515 -1.1208 C 0 0 0 0 0 0 -3.5606 10.1602 -4.2199 C 0 0 0 0 0 0 -2.3818 9.2212 -3.9367 C 0 0 0 0 0 0 -1.4227 9.2215 -4.7058 O 0 0 0 0 0 0 -2.5063 8.4164 -2.8666 N 0 0 0 0 0 0 -1.6390 7.5098 -2.3378 C 0 0 0 0 0 0 -1.9443 6.5542 -1.3799 C 0 0 0 0 0 0 -0.7942 5.7830 -0.9592 C 0 0 0 0 0 0 0.3337 6.1382 -1.6496 C 0 0 0 0 0 0 0.0557 7.4275 -2.7689 S 0 0 0 0 0 0 -0.7492 4.7306 0.0480 C 0 0 0 0 0 0 -0.4435 3.4045 -0.1151 C 0 0 0 0 0 0 -0.4932 2.6724 1.1078 C 0 0 0 0 0 0 -0.8233 3.4566 2.1830 C 0 0 0 0 0 0 -1.0676 5.1190 1.7199 S 0 0 0 0 0 0 -3.3477 6.3862 -0.8512 C 0 0 0 0 0 0 -4.1953 7.2752 -0.8850 O 0 0 0 0 0 0 -3.6803 5.1743 -0.4232 N 0 0 0 0 0 0 -6.9357 12.4527 2.1871 H 0 0 0 0 0 0 -7.6237 11.8965 0.6665 H 0 0 0 0 0 0 -6.5000 10.8596 1.5804 H 0 0 0 0 0 0 -6.6401 10.2764 -0.7014 H 0 0 0 0 0 0 -5.7410 9.3235 -2.7553 H 0 0 0 0 0 0 -2.6645 12.3219 -2.8591 H 0 0 0 0 0 0 -1.4985 13.4359 -1.1476 H 0 0 0 0 0 0 -2.5068 14.5303 -2.1267 H 0 0 0 0 0 0 -2.0053 14.9935 -0.5054 H 0 0 0 0 0 0 -3.2311 10.9583 -4.8864 H 0 0 0 0 0 0 -4.3317 9.6060 -4.7553 H 0 0 0 0 0 0 -3.3775 8.5133 -2.3559 H 0 0 0 0 0 0 1.3286 5.7312 -1.5487 H 0 0 0 0 0 0 -0.1913 2.9416 -1.0588 H 0 0 0 0 0 0 -0.2817 1.6133 1.1553 H 0 0 0 0 0 0 -0.9222 3.1679 3.2205 H 0 0 0 0 0 0 -2.9679 4.4615 -0.3663 H 0 0 0 0 0 0 -4.6159 5.0231 -0.0860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02762830 > 8.81816 > 8.67642e-05 > 1 > ZINC02762830-2661 $$$$ ZINC02762897 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1878 3.2792 0.1394 C 0 0 0 0 0 0 0.9722 1.8433 0.4801 C 0 0 0 0 0 0 -0.0687 1.2903 1.1818 C 0 0 0 0 0 0 0.0423 -0.1245 1.3266 C 0 0 0 0 0 0 1.1630 -0.6425 0.7315 C 0 0 0 0 0 0 2.1162 0.6221 -0.0158 S 0 0 0 0 0 0 1.6390 -2.0410 0.6644 C 0 0 0 0 0 0 1.0675 -2.9274 1.3010 O 0 0 0 0 0 0 2.6864 -2.3065 -0.1256 N 0 0 0 0 0 0 3.1764 -3.6017 -0.2360 N 0 0 0 0 0 0 4.3398 -3.9209 -0.9187 C 0 0 0 0 0 0 5.1066 -3.0127 -1.5522 C 0 0 0 0 0 0 4.7168 -5.3463 -0.8528 C 0 0 0 0 0 0 3.7333 -6.3544 -0.9635 C 0 0 0 0 0 0 4.0930 -7.7136 -0.9060 C 0 0 0 0 0 0 5.4419 -8.0807 -0.7478 C 0 0 0 0 0 0 6.4431 -7.0915 -0.6577 C 0 0 0 0 0 0 6.0693 -5.7266 -0.7012 C 0 0 0 0 0 0 7.7837 -7.5307 -0.4834 N 0 0 0 0 0 0 8.9320 -6.8841 -0.7414 C 0 0 0 0 0 0 8.9921 -5.7740 -1.2680 O 0 0 0 0 0 0 10.1537 -7.6541 -0.4148 C 0 0 0 0 0 0 10.3774 -8.6617 0.5698 C 0 0 0 0 0 0 11.6882 -9.0265 0.4566 C 0 0 0 0 0 0 12.2993 -8.3112 -0.5233 O 0 0 0 0 0 0 11.3605 -7.4706 -1.0442 C 0 0 0 0 0 0 11.8407 -6.5778 -2.1416 C 0 0 0 0 0 0 2.1241 3.6411 0.5649 H 0 0 0 0 0 0 1.2322 3.4180 -0.9410 H 0 0 0 0 0 0 0.3807 3.9025 0.5252 H 0 0 0 0 0 0 -0.8993 1.8442 1.5955 H 0 0 0 0 0 0 -0.6903 -0.7175 1.8551 H 0 0 0 0 0 0 3.1631 -1.6004 -0.6646 H 0 0 0 0 0 0 2.7002 -4.2899 0.3392 H 0 0 0 0 0 0 6.0142 -3.3097 -2.0591 H 0 0 0 0 0 0 4.8577 -1.9641 -1.5878 H 0 0 0 0 0 0 2.6952 -6.0889 -1.1036 H 0 0 0 0 0 0 3.3316 -8.4754 -0.9894 H 0 0 0 0 0 0 5.6985 -9.1293 -0.7089 H 0 0 0 0 0 0 6.8136 -4.9513 -0.5995 H 0 0 0 0 0 0 7.9063 -8.4781 -0.1682 H 0 0 0 0 0 0 9.6717 -9.0645 1.2809 H 0 0 0 0 0 0 12.3211 -9.7353 0.9716 H 0 0 0 0 0 0 11.8208 -5.5352 -1.8239 H 0 0 0 0 0 0 12.8619 -6.8231 -2.4333 H 0 0 0 0 0 0 11.2055 -6.6715 -3.0224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02762897 > 1.37216 > 7.19309e-05 > 1 > ZINC02762897-2662 $$$$ ZINC02763126 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.8992 8.4190 -0.4232 C 0 0 0 0 0 0 4.4562 8.7550 -0.1867 C 0 0 0 0 0 0 3.9878 10.0916 0.0087 C 0 0 0 0 0 0 2.6344 10.1728 0.1996 C 0 0 0 0 0 0 1.8888 8.6028 0.1384 S 0 0 0 0 0 0 3.4380 7.8277 -0.1307 C 0 0 0 0 0 0 3.4449 6.3522 -0.2947 C 0 0 0 0 0 0 4.3641 5.7793 -0.8819 O 0 0 0 0 0 0 2.4431 5.6678 0.2711 N 0 0 0 0 0 0 2.3957 4.2814 0.1857 N 0 0 0 0 0 0 1.2719 3.5371 0.5083 C 0 0 0 0 0 0 0.1209 4.0769 0.9530 C 0 0 0 0 0 0 1.4107 2.0878 0.2700 C 0 0 0 0 0 0 0.3473 1.3401 -0.2801 C 0 0 0 0 0 0 0.4789 -0.0449 -0.4981 C 0 0 0 0 0 0 1.6770 -0.7128 -0.1704 C 0 0 0 0 0 0 2.7390 0.0294 0.3983 C 0 0 0 0 0 0 2.6039 1.4146 0.6130 C 0 0 0 0 0 0 1.7248 -2.1141 -0.4057 N 0 0 0 0 0 0 2.7800 -2.9484 -0.4306 C 0 0 0 0 0 0 3.9512 -2.5933 -0.3162 O 0 0 0 0 0 0 2.4822 -4.3729 -0.6956 C 0 0 0 0 0 0 3.3143 -5.3815 -1.1061 C 0 0 0 0 0 0 2.6539 -6.6395 -1.2333 C 0 0 0 0 0 0 1.3225 -6.5843 -0.9080 C 0 0 0 0 0 0 0.8575 -4.9711 -0.4312 S 0 0 0 0 0 0 0.3290 -7.6965 -0.9212 C 0 0 0 0 0 0 6.0459 8.0043 -1.4211 H 0 0 0 0 0 0 6.5400 9.2960 -0.3335 H 0 0 0 0 0 0 6.2543 7.6778 0.2932 H 0 0 0 0 0 0 4.6560 10.9413 -0.0015 H 0 0 0 0 0 0 2.0311 11.0545 0.3637 H 0 0 0 0 0 0 1.6987 6.1114 0.7855 H 0 0 0 0 0 0 3.1782 3.8567 -0.3042 H 0 0 0 0 0 0 -0.0015 5.1376 1.1057 H 0 0 0 0 0 0 -0.7329 3.4549 1.1793 H 0 0 0 0 0 0 -0.5751 1.8312 -0.5522 H 0 0 0 0 0 0 -0.3510 -0.5862 -0.9276 H 0 0 0 0 0 0 3.6660 -0.4413 0.6887 H 0 0 0 0 0 0 3.4250 1.9562 1.0596 H 0 0 0 0 0 0 0.8423 -2.5547 -0.6068 H 0 0 0 0 0 0 4.3663 -5.2490 -1.3151 H 0 0 0 0 0 0 3.1767 -7.5300 -1.5520 H 0 0 0 0 0 0 -0.0947 -7.8483 0.0718 H 0 0 0 0 0 0 -0.4892 -7.4765 -1.6073 H 0 0 0 0 0 0 0.7888 -8.6335 -1.2366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02763126 > 10.8323 > 0.000154336 > 1 > ZINC02763126-2663 $$$$ ZINC02763412 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.2937 8.9969 12.1749 C 0 0 0 0 0 0 1.4858 8.0370 12.2181 C 0 0 0 0 0 0 1.7371 7.5470 10.9124 O 0 0 0 0 0 0 2.7499 6.6805 10.7149 C 0 0 0 0 0 0 3.4856 6.2789 11.6179 O 0 0 0 0 0 0 2.8865 6.2586 9.2899 C 0 0 0 0 0 0 3.9093 5.3528 8.9313 C 0 0 0 0 0 0 4.0679 4.9335 7.5960 C 0 0 0 0 0 0 3.2032 5.4194 6.5864 C 0 0 0 0 0 0 2.1762 6.3180 6.9437 C 0 0 0 0 0 0 2.0191 6.7367 8.2795 C 0 0 0 0 0 0 3.2843 5.0387 5.2193 N 0 0 0 0 0 0 4.2512 4.3835 4.5569 C 0 0 0 0 0 0 5.3070 3.9862 5.0455 O 0 0 0 0 0 0 3.9655 4.1682 3.1247 C 0 0 0 0 0 0 4.7228 3.5893 2.1443 C 0 0 0 0 0 0 3.9564 3.6491 0.9471 C 0 0 0 0 0 0 2.7791 4.2598 1.2772 C 0 0 0 0 0 0 2.7707 4.5810 2.6028 O 0 0 0 0 0 0 1.5497 4.6147 0.5030 C 0 0 0 0 0 0 0.5462 3.5630 0.5038 N 0 0 0 0 0 0 0.3641 2.5298 1.4069 C 0 0 0 0 0 0 -0.7322 1.8515 0.9705 C 0 0 0 0 0 0 -1.1816 2.5226 -0.1950 C 0 0 0 0 0 0 -0.4058 3.5645 -0.4646 N 0 0 0 0 0 0 -1.4370 0.4560 1.6989 Cl 0 0 0 0 0 0 -0.6023 8.4929 11.8122 H 0 0 0 0 0 0 0.0773 9.3903 13.1682 H 0 0 0 0 0 0 0.4950 9.8424 11.5168 H 0 0 0 0 0 0 1.2755 7.2050 12.8919 H 0 0 0 0 0 0 2.3702 8.5514 12.5973 H 0 0 0 0 0 0 4.5830 4.9699 9.6855 H 0 0 0 0 0 0 4.8596 4.2327 7.3778 H 0 0 0 0 0 0 1.4981 6.7012 6.1952 H 0 0 0 0 0 0 1.2243 7.4290 8.5169 H 0 0 0 0 0 0 2.5197 5.3227 4.6275 H 0 0 0 0 0 0 5.7117 3.1760 2.2861 H 0 0 0 0 0 0 4.2315 3.2868 -0.0335 H 0 0 0 0 0 0 1.8188 4.8376 -0.5304 H 0 0 0 0 0 0 1.0957 5.5183 0.9106 H 0 0 0 0 0 0 1.0114 2.3686 2.2565 H 0 0 0 0 0 0 -2.0238 2.2984 -0.8335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 M END > ZINC02763412 > 19.2269 > 9.84384e-05 > 1 > ZINC02763412-2664 $$$$ ZINC02763623 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.0051 -12.1007 -7.7124 C 0 0 0 0 0 0 2.4979 -11.9413 -7.6313 C 0 0 0 0 0 0 1.9399 -10.9483 -6.7986 C 0 0 0 0 0 0 0.5440 -10.7782 -6.7035 C 0 0 0 0 0 0 -0.3018 -11.6248 -7.4618 C 0 0 0 0 0 0 0.2501 -12.6171 -8.2945 C 0 0 0 0 0 0 1.6449 -12.7791 -8.3827 C 0 0 0 0 0 0 2.2870 -14.0066 -9.4144 Cl 0 0 0 0 0 0 0.0949 -9.7827 -5.8649 O 0 0 0 0 0 0 -1.3144 -9.5919 -5.7394 C 0 0 0 0 0 0 -1.5989 -8.4471 -4.7633 C 0 0 0 0 0 0 -2.7568 -8.1156 -4.5084 O 0 0 0 0 0 0 -0.5472 -7.8348 -4.2086 N 0 0 0 0 0 0 -0.7171 -6.7872 -3.3089 N 0 0 0 0 0 0 0.3241 -5.9841 -2.8714 C 0 0 0 0 0 0 1.6029 -6.1367 -3.2648 C 0 0 0 0 0 0 -0.0865 -4.8917 -1.9700 C 0 0 0 0 0 0 -1.0152 -5.1305 -0.9334 C 0 0 0 0 0 0 -1.4021 -4.0900 -0.0689 C 0 0 0 0 0 0 -0.8609 -2.8007 -0.2256 C 0 0 0 0 0 0 0.0836 -2.5450 -1.2478 C 0 0 0 0 0 0 0.4565 -3.5954 -2.1143 C 0 0 0 0 0 0 0.6618 -1.2671 -1.4866 N 0 0 0 0 0 0 0.7449 -0.2033 -0.6690 C 0 0 0 0 0 0 0.3318 -0.1683 0.4864 O 0 0 0 0 0 0 1.4290 1.0263 -1.2506 C 0 0 0 0 0 0 4.2971 -13.1029 -7.3970 H 0 0 0 0 0 0 4.3471 -11.9507 -8.7369 H 0 0 0 0 0 0 4.5205 -11.3821 -7.0751 H 0 0 0 0 0 0 2.5869 -10.3045 -6.2211 H 0 0 0 0 0 0 -1.3767 -11.5369 -7.4257 H 0 0 0 0 0 0 -0.3991 -13.2598 -8.8705 H 0 0 0 0 0 0 -1.7941 -10.4956 -5.3609 H 0 0 0 0 0 0 -1.7573 -9.3404 -6.7042 H 0 0 0 0 0 0 0.4000 -8.1186 -4.4127 H 0 0 0 0 0 0 -1.6821 -6.5466 -3.1016 H 0 0 0 0 0 0 1.9118 -6.9156 -3.9443 H 0 0 0 0 0 0 2.3774 -5.4758 -2.9034 H 0 0 0 0 0 0 -1.4289 -6.1183 -0.7888 H 0 0 0 0 0 0 -2.1155 -4.2796 0.7198 H 0 0 0 0 0 0 -1.1902 -2.0234 0.4478 H 0 0 0 0 0 0 1.1643 -3.4100 -2.9083 H 0 0 0 0 0 0 1.1089 -1.1554 -2.3815 H 0 0 0 0 0 0 2.4668 0.8058 -1.4998 H 0 0 0 0 0 0 0.9122 1.3651 -2.1484 H 0 0 0 0 0 0 1.4202 1.8420 -0.5268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02763623 > -5.70054 > 0.000109544 > 1 > ZINC02763623-2665 $$$$ ZINC02763998 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6750 3.1972 -0.2135 C 0 0 0 0 0 0 1.3305 1.7954 0.1617 C 0 0 0 0 0 0 0.2050 1.3475 0.8053 C 0 0 0 0 0 0 0.2002 -0.0645 1.0081 C 0 0 0 0 0 0 1.3177 -0.6852 0.5141 C 0 0 0 0 0 0 2.4127 0.4764 -0.2056 S 0 0 0 0 0 0 1.6927 -2.1155 0.5323 C 0 0 0 0 0 0 1.0274 -2.9284 1.1751 O 0 0 0 0 0 0 2.7527 -2.4916 -0.1935 N 0 0 0 0 0 0 3.1444 -3.8243 -0.2322 N 0 0 0 0 0 0 4.3592 -4.2463 -0.7486 C 0 0 0 0 0 0 5.2775 -3.4146 -1.2763 C 0 0 0 0 0 0 4.6036 -5.6951 -0.6238 C 0 0 0 0 0 0 3.5773 -6.6211 -0.9122 C 0 0 0 0 0 0 3.8121 -8.0040 -0.8000 C 0 0 0 0 0 0 5.0766 -8.4778 -0.4048 C 0 0 0 0 0 0 6.1229 -7.5664 -0.1275 C 0 0 0 0 0 0 5.8717 -6.1814 -0.2345 C 0 0 0 0 0 0 7.4206 -7.9627 0.2991 N 0 0 0 0 0 0 8.0345 -9.1509 0.1693 C 0 0 0 0 0 0 7.5479 -10.1304 -0.3924 O 0 0 0 0 0 0 9.4485 -9.2317 0.7632 C 0 0 0 0 0 0 10.5115 -9.8036 -0.1923 C 0 0 0 0 0 0 11.0509 -10.6391 0.9735 C 0 0 0 0 0 0 9.6942 -10.4570 1.6622 C 0 0 0 0 0 0 2.6012 3.5102 0.2690 H 0 0 0 0 0 0 1.8088 3.2874 -1.2917 H 0 0 0 0 0 0 0.8893 3.8911 0.0864 H 0 0 0 0 0 0 -0.6091 1.9758 1.1376 H 0 0 0 0 0 0 -0.6094 -0.5814 1.5033 H 0 0 0 0 0 0 3.2964 -1.8481 -0.7469 H 0 0 0 0 0 0 2.5541 -4.4589 0.2983 H 0 0 0 0 0 0 6.2158 -3.7929 -1.6554 H 0 0 0 0 0 0 5.1223 -2.3496 -1.3491 H 0 0 0 0 0 0 2.6047 -6.2749 -1.2314 H 0 0 0 0 0 0 3.0209 -8.7060 -1.0188 H 0 0 0 0 0 0 5.2182 -9.5447 -0.3161 H 0 0 0 0 0 0 6.6567 -5.4750 -0.0099 H 0 0 0 0 0 0 7.9787 -7.2396 0.7212 H 0 0 0 0 0 0 9.7812 -8.3067 1.2370 H 0 0 0 0 0 0 10.0997 -10.4173 -0.9966 H 0 0 0 0 0 0 11.2158 -9.0664 -0.5782 H 0 0 0 0 0 0 11.8669 -10.1480 1.5063 H 0 0 0 0 0 0 11.2967 -11.6708 0.7184 H 0 0 0 0 0 0 9.7592 -10.2307 2.7266 H 0 0 0 0 0 0 9.0106 -11.2881 1.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02763998 > 8.51806 > 0.000137891 > 1 > ZINC02763998-2666 $$$$ ZINC02764135 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.5938 -4.9910 0.3142 C 0 0 0 0 0 0 8.2395 -5.1915 0.7821 N 0 0 0 0 0 0 7.7206 -6.2561 1.4908 C 0 0 0 0 0 0 6.4037 -5.9693 1.6870 C 0 0 0 0 0 0 6.1790 -4.7022 1.0676 C 0 0 0 0 0 0 7.3080 -4.2445 0.5219 N 0 0 0 0 0 0 4.8463 -4.0009 1.0458 C 0 0 0 0 0 0 3.8267 -4.4413 1.5771 O 0 0 0 0 0 0 4.8628 -2.8383 0.3863 N 0 0 0 0 0 0 3.7189 -2.0520 0.2624 N 0 0 0 0 0 0 3.7276 -0.7786 -0.2839 C 0 0 0 0 0 0 4.8367 -0.1720 -0.7481 C 0 0 0 0 0 0 2.4186 -0.0998 -0.2678 C 0 0 0 0 0 0 1.2452 -0.8000 -0.6239 C 0 0 0 0 0 0 -0.0018 -0.1485 -0.6223 C 0 0 0 0 0 0 -0.0916 1.2093 -0.2646 C 0 0 0 0 0 0 1.0719 1.9279 0.1000 C 0 0 0 0 0 0 2.3185 1.2652 0.0823 C 0 0 0 0 0 0 1.0745 3.3047 0.4598 N 0 0 0 0 0 0 0.0524 4.1015 0.8157 C 0 0 0 0 0 0 -1.1192 3.7400 0.9050 O 0 0 0 0 0 0 0.4316 5.5544 1.1384 C 0 0 0 0 0 0 -0.1218 6.0772 2.4765 C 0 0 0 0 0 0 -0.4968 7.3814 1.7650 C 0 0 0 0 0 0 -0.4421 6.6126 0.4406 C 0 0 0 0 0 0 5.1753 -7.0948 2.6147 Br 0 0 0 0 0 0 9.5978 -4.8971 -0.7721 H 0 0 0 0 0 0 10.0036 -4.0806 0.7526 H 0 0 0 0 0 0 10.2210 -5.8358 0.5997 H 0 0 0 0 0 0 8.3141 -7.1075 1.7892 H 0 0 0 0 0 0 5.7129 -2.5039 -0.0448 H 0 0 0 0 0 0 2.8862 -2.4189 0.7146 H 0 0 0 0 0 0 5.8047 -0.6486 -0.7418 H 0 0 0 0 0 0 4.7941 0.8281 -1.1543 H 0 0 0 0 0 0 1.2969 -1.8390 -0.9165 H 0 0 0 0 0 0 -0.8943 -0.6890 -0.9020 H 0 0 0 0 0 0 -1.0644 1.6771 -0.2866 H 0 0 0 0 0 0 3.2142 1.8008 0.3592 H 0 0 0 0 0 0 1.9804 3.7413 0.4931 H 0 0 0 0 0 0 1.4959 5.7677 1.0264 H 0 0 0 0 0 0 -0.9936 5.5286 2.8399 H 0 0 0 0 0 0 0.6268 6.1941 3.2604 H 0 0 0 0 0 0 0.2774 8.1464 1.8444 H 0 0 0 0 0 0 -1.4814 7.7735 2.0231 H 0 0 0 0 0 0 0.0560 7.1482 -0.3677 H 0 0 0 0 0 0 -1.4206 6.2422 0.1268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02764135 > 27.185 > 9.72559e-05 > 1 > ZINC02764135-2667 $$$$ ZINC02764261 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 13.1003 -1.7576 4.6173 C 0 0 0 0 0 0 12.9766 -2.9241 3.6302 C 0 0 0 0 0 0 11.8198 -2.7679 2.7670 N 0 0 0 0 0 0 10.5492 -3.3097 2.8966 C 0 0 0 0 0 0 9.8530 -2.8351 1.8192 C 0 0 0 0 0 0 10.7610 -2.0401 1.0719 C 0 0 0 0 0 0 11.9399 -1.9844 1.6675 N 0 0 0 0 0 0 8.4361 -3.1461 1.4503 C 0 0 0 0 0 0 7.9282 -4.2181 1.7731 O 0 0 0 0 0 0 7.7839 -2.1430 0.8380 N 0 0 0 0 0 0 6.4506 -2.1169 0.3478 C 0 0 0 0 0 0 5.7267 -3.2853 0.0010 C 0 0 0 0 0 0 4.4115 -3.1858 -0.4946 C 0 0 0 0 0 0 3.8181 -1.9194 -0.6504 C 0 0 0 0 0 0 4.5325 -0.7514 -0.3265 C 0 0 0 0 0 0 5.8487 -0.8514 0.1669 C 0 0 0 0 0 0 2.1354 -1.7808 -1.2513 S 0 0 0 0 0 0 1.6425 -3.0969 -1.6821 O 0 0 0 0 0 0 2.0275 -0.5959 -2.1134 O 0 0 0 0 0 0 1.2323 -1.3705 0.1591 N 0 0 0 0 0 0 1.2324 -1.9421 1.3761 C 0 0 0 0 0 0 0.8592 -1.1648 2.4931 C 0 0 0 0 0 0 0.8557 -1.7295 3.7836 C 0 0 0 0 0 0 1.2187 -3.0769 3.9650 C 0 0 0 0 0 0 1.5796 -3.8613 2.8541 C 0 0 0 0 0 0 1.5829 -3.2979 1.5635 C 0 0 0 0 0 0 1.2163 -3.7656 5.5454 Cl 0 0 0 0 0 0 10.1613 -4.2061 4.0313 C 0 0 0 0 0 0 13.9747 -1.8785 5.2565 H 0 0 0 0 0 0 13.2030 -0.8102 4.0869 H 0 0 0 0 0 0 12.2214 -1.6882 5.2582 H 0 0 0 0 0 0 12.9044 -3.8732 4.1612 H 0 0 0 0 0 0 13.8698 -2.9855 3.0067 H 0 0 0 0 0 0 10.6100 -1.5104 0.1424 H 0 0 0 0 0 0 8.2974 -1.2799 0.7710 H 0 0 0 0 0 0 6.1624 -4.2690 0.1011 H 0 0 0 0 0 0 3.8571 -4.0751 -0.7570 H 0 0 0 0 0 0 4.0634 0.2125 -0.4604 H 0 0 0 0 0 0 6.3853 0.0536 0.4130 H 0 0 0 0 0 0 0.7804 -0.4748 0.0773 H 0 0 0 0 0 0 0.5786 -0.1283 2.3750 H 0 0 0 0 0 0 0.5741 -1.1304 4.6370 H 0 0 0 0 0 0 1.8490 -4.8981 2.9918 H 0 0 0 0 0 0 1.8438 -3.9260 0.7248 H 0 0 0 0 0 0 10.5114 -5.2227 3.8537 H 0 0 0 0 0 0 10.5862 -3.8575 4.9724 H 0 0 0 0 0 0 9.0795 -4.2429 4.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02764261 > -15.5667 > 6.75385e-05 > 1 > ZINC02764261-2668 $$$$ ZINC02764493 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 13.9349 3.6930 2.6875 C 0 0 0 0 0 0 13.6777 3.4211 1.1959 C 0 0 0 0 0 0 14.9942 3.4012 0.4013 C 0 0 0 0 0 0 12.9208 2.0981 1.0140 C 0 0 0 0 0 0 13.4444 1.0515 1.3886 O 0 0 0 0 0 0 11.7024 2.1897 0.4536 N 0 0 0 0 0 0 10.7618 1.1657 0.1507 C 0 0 0 0 0 0 11.0842 -0.2113 0.0966 C 0 0 0 0 0 0 10.0944 -1.1577 -0.2261 C 0 0 0 0 0 0 8.7788 -0.7416 -0.5009 C 0 0 0 0 0 0 8.4375 0.6279 -0.4569 C 0 0 0 0 0 0 9.4407 1.5708 -0.1393 C 0 0 0 0 0 0 7.0620 1.0651 -0.7598 C 0 0 0 0 0 0 6.8117 2.1684 -1.4905 C 0 0 0 0 0 0 6.0734 0.2796 -0.1886 N 0 0 0 0 0 0 4.7162 0.5527 -0.3076 N 0 0 0 0 0 0 3.8212 -0.1285 0.4185 C 0 0 0 0 0 0 4.1615 -1.0200 1.1961 O 0 0 0 0 0 0 2.3914 0.1954 0.2360 C 0 0 0 0 0 0 1.2787 -0.4616 0.7019 C 0 0 0 0 0 0 0.0537 0.1676 0.3272 C 0 0 0 0 0 0 0.2645 1.2978 -0.4139 C 0 0 0 0 0 0 1.9519 1.6285 -0.6738 S 0 0 0 0 0 0 -0.9024 2.3684 -1.0766 Cl 0 0 0 0 0 0 14.5780 2.9274 3.1246 H 0 0 0 0 0 0 14.4204 4.6576 2.8350 H 0 0 0 0 0 0 13.0036 3.7015 3.2552 H 0 0 0 0 0 0 13.0636 4.2343 0.8069 H 0 0 0 0 0 0 14.8157 3.2022 -0.6561 H 0 0 0 0 0 0 15.5139 4.3565 0.4745 H 0 0 0 0 0 0 15.6686 2.6272 0.7713 H 0 0 0 0 0 0 11.3982 3.1285 0.2579 H 0 0 0 0 0 0 12.0846 -0.5682 0.2901 H 0 0 0 0 0 0 10.3493 -2.2066 -0.2677 H 0 0 0 0 0 0 8.0352 -1.4811 -0.7613 H 0 0 0 0 0 0 9.1806 2.6179 -0.1003 H 0 0 0 0 0 0 7.6193 2.7539 -1.9053 H 0 0 0 0 0 0 5.8110 2.5134 -1.6979 H 0 0 0 0 0 0 6.3077 -0.4578 0.4705 H 0 0 0 0 0 0 4.4628 1.2714 -0.9673 H 0 0 0 0 0 0 1.3140 -1.3649 1.2944 H 0 0 0 0 0 0 -0.9151 -0.2187 0.6084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC02764493 > -8.97076 > 0.000102868 > 1 > ZINC02764493-2669 $$$$ ZINC02764599 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.0173 1.7011 7.3420 C 0 0 0 0 0 0 -9.3707 2.5957 8.3837 C 0 0 0 0 0 0 -8.0353 3.0188 8.2153 C 0 0 0 0 0 0 -7.4085 3.8486 9.1666 C 0 0 0 0 0 0 -8.1432 4.2581 10.3069 C 0 0 0 0 0 0 -9.4764 3.8389 10.4795 C 0 0 0 0 0 0 -10.0929 3.0104 9.5240 C 0 0 0 0 0 0 -11.7297 2.5160 9.7687 Cl 0 0 0 0 0 0 -6.1036 4.2075 8.9124 O 0 0 0 0 0 0 -5.4299 5.0258 9.8627 C 0 0 0 0 0 0 -4.0385 5.2611 9.3603 C 0 0 0 0 0 0 -2.9624 5.9319 9.8722 C 0 0 0 0 0 0 -1.9142 5.7990 8.9182 C 0 0 0 0 0 0 -2.4178 5.0567 7.8865 C 0 0 0 0 0 0 -3.7163 4.7246 8.1477 O 0 0 0 0 0 0 -1.7974 4.6039 6.6274 C 0 0 0 0 0 0 -0.6357 4.9038 6.3568 O 0 0 0 0 0 0 -2.6126 3.8774 5.8466 N 0 0 0 0 0 0 -2.3726 3.2891 4.5766 C 0 0 0 0 0 0 -3.5023 2.9047 3.8201 C 0 0 0 0 0 0 -3.3437 2.3037 2.5556 C 0 0 0 0 0 0 -2.0516 2.0752 2.0492 C 0 0 0 0 0 0 -0.9162 2.4413 2.7956 C 0 0 0 0 0 0 -1.0754 3.0448 4.0592 C 0 0 0 0 0 0 -1.8676 1.3244 0.4332 S 0 0 0 0 0 0 -2.8270 0.2198 0.3066 O 0 0 0 0 0 0 -0.4380 1.1263 0.1557 O 0 0 0 0 0 0 -2.4101 2.5591 -0.6212 N 0 0 1 0 0 0 -1.5475 3.7258 -0.8116 C 0 0 0 0 0 0 -10.3331 0.7605 7.7943 H 0 0 0 0 0 0 -10.8949 2.1886 6.9164 H 0 0 0 0 0 0 -9.3302 1.4706 6.5278 H 0 0 0 0 0 0 -7.4753 2.7058 7.3464 H 0 0 0 0 0 0 -7.7120 4.8929 11.0652 H 0 0 0 0 0 0 -10.0325 4.1535 11.3502 H 0 0 0 0 0 0 -5.3906 4.5322 10.8347 H 0 0 0 0 0 0 -5.9435 5.9811 9.9790 H 0 0 0 0 0 0 -2.9317 6.4543 10.8174 H 0 0 0 0 0 0 -0.9090 6.1932 8.9673 H 0 0 0 0 0 0 -3.5444 3.7896 6.2253 H 0 0 0 0 0 0 -4.5004 3.0732 4.1983 H 0 0 0 0 0 0 -4.2013 2.0128 1.9663 H 0 0 0 0 0 0 0.0711 2.2558 2.3980 H 0 0 0 0 0 0 -0.1864 3.3035 4.6153 H 0 0 0 0 0 0 -2.6701 2.1260 -1.5058 H 0 0 0 0 0 0 -1.3466 4.2121 0.1436 H 0 0 0 0 0 0 -0.5961 3.4241 -1.2529 H 0 0 0 0 0 0 -2.0272 4.4457 -1.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02764599 > 1.2547 > 0.000138717 > 1 > 28_R_25_29_45 > 28_R_25_29_45 > ZINC02764599-2670 $$$$ ZINC02764839 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1879 -2.1563 -0.6953 C 0 0 0 0 0 0 1.4724 -1.2616 0.3252 C 0 0 0 0 0 0 1.2528 0.0781 -0.1973 N 0 0 0 0 0 0 0.1297 0.6616 -0.7690 C 0 0 0 0 0 0 0.4511 1.9591 -1.0459 C 0 0 0 0 0 0 1.8016 2.1017 -0.6347 C 0 0 0 0 0 0 2.2784 0.9649 -0.1359 N 0 0 0 0 0 0 -0.5239 3.1831 -1.7803 Cl 0 0 0 0 0 0 -1.1780 0.0122 -1.0320 C 0 0 0 0 0 0 -2.2312 0.6246 -0.8696 O 0 0 0 0 0 0 -1.1050 -1.2503 -1.4921 N 0 0 0 0 0 0 -2.1495 -2.1593 -1.8086 C 0 0 0 0 0 0 -3.4689 -1.7553 -2.1345 C 0 0 0 0 0 0 -4.4483 -2.7171 -2.4519 C 0 0 0 0 0 0 -4.1124 -4.0835 -2.4506 C 0 0 0 0 0 0 -2.8026 -4.4961 -2.1447 C 0 0 0 0 0 0 -1.8226 -3.5339 -1.8296 C 0 0 0 0 0 0 -5.3569 -5.3179 -2.8243 S 0 0 0 0 0 0 -6.5816 -4.6691 -3.3141 O 0 0 0 0 0 0 -4.7280 -6.4294 -3.5515 O 0 0 0 0 0 0 -5.7465 -5.9782 -1.2825 N 0 0 0 0 0 0 -5.9656 -5.3440 -0.1169 C 0 0 0 0 0 0 -6.5907 -4.0781 -0.0861 C 0 0 0 0 0 0 -6.8069 -3.4181 1.1377 C 0 0 0 0 0 0 -6.4072 -4.0232 2.3428 C 0 0 0 0 0 0 -5.7964 -5.2910 2.3224 C 0 0 0 0 0 0 -5.5751 -5.9576 1.0984 C 0 0 0 0 0 0 -4.9121 -7.3248 1.1070 C 0 0 0 0 0 0 2.3539 -3.1538 -0.2879 H 0 0 0 0 0 0 1.6205 -2.2610 -1.6192 H 0 0 0 0 0 0 3.1635 -1.7410 -0.9528 H 0 0 0 0 0 0 2.0759 -1.1815 1.2313 H 0 0 0 0 0 0 0.5224 -1.6969 0.6359 H 0 0 0 0 0 0 2.4416 2.9706 -0.6889 H 0 0 0 0 0 0 -0.1680 -1.6133 -1.5615 H 0 0 0 0 0 0 -3.7552 -0.7139 -2.1561 H 0 0 0 0 0 0 -5.4557 -2.4128 -2.6966 H 0 0 0 0 0 0 -2.5624 -5.5492 -2.1553 H 0 0 0 0 0 0 -0.8214 -3.8668 -1.5967 H 0 0 0 0 0 0 -5.5180 -6.9547 -1.2146 H 0 0 0 0 0 0 -6.9236 -3.6047 -0.9982 H 0 0 0 0 0 0 -7.2860 -2.4499 1.1501 H 0 0 0 0 0 0 -6.5758 -3.5179 3.2832 H 0 0 0 0 0 0 -5.5004 -5.7485 3.2553 H 0 0 0 0 0 0 -4.0038 -7.3130 0.5039 H 0 0 0 0 0 0 -4.6381 -7.6282 2.1177 H 0 0 0 0 0 0 -5.5902 -8.0778 0.7044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02764839 > 7.997 > 0.000106586 > 1 > ZINC02764839-2671 $$$$ ZINC02767487 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9613 -1.9630 -0.8246 C 0 0 0 0 0 0 -0.1197 -0.7995 -0.3278 C 0 0 0 0 0 0 1.2867 -0.8812 -0.4102 C 0 0 0 0 0 0 2.0897 0.1828 0.0411 C 0 0 0 0 0 0 1.4893 1.3327 0.5847 C 0 0 0 0 0 0 0.0875 1.4199 0.6714 C 0 0 0 0 0 0 -0.7262 0.3630 0.2077 C 0 0 0 0 0 0 -2.0670 0.4413 0.2779 N 0 0 0 0 0 0 -3.0873 1.8178 0.1061 S 0 0 0 0 0 0 -4.3996 1.2599 -0.2497 O 0 0 0 0 0 0 -2.8946 2.6252 1.3193 O 0 0 0 0 0 0 -2.4076 2.6701 -1.3164 C 0 0 0 0 0 0 -1.6288 3.8288 -1.1414 C 0 0 0 0 0 0 -1.0798 4.4793 -2.2642 C 0 0 0 0 0 0 -1.3039 3.9679 -3.5676 C 0 0 0 0 0 0 -2.1039 2.8142 -3.7285 C 0 0 0 0 0 0 -2.6510 2.1621 -2.6055 C 0 0 0 0 0 0 -0.7970 4.5754 -4.7479 N 0 0 0 0 0 0 0.2542 5.4024 -4.9006 C 0 0 0 0 0 0 0.9340 5.8279 -3.9688 O 0 0 0 0 0 0 0.5253 5.8235 -6.2975 C 0 0 0 0 0 0 0.9167 7.0674 -6.7012 C 0 0 0 0 0 0 1.0388 6.9789 -8.1136 C 0 0 0 0 0 0 0.7410 5.7571 -8.5458 N 0 0 0 0 0 0 0.4400 5.0359 -7.4370 N 0 0 0 0 0 0 0.1117 3.6303 -7.5963 C 0 0 0 0 0 0 1.4277 8.0425 -9.0960 C 0 0 0 0 0 0 1.1747 8.4832 -5.7425 Cl 0 0 0 0 0 0 -1.6496 -1.6322 -1.6028 H 0 0 0 0 0 0 -0.3391 -2.7544 -1.2433 H 0 0 0 0 0 0 -1.5390 -2.3908 -0.0047 H 0 0 0 0 0 0 1.7601 -1.7620 -0.8193 H 0 0 0 0 0 0 3.1664 0.1143 -0.0230 H 0 0 0 0 0 0 2.1027 2.1470 0.9422 H 0 0 0 0 0 0 -0.3523 2.3032 1.1107 H 0 0 0 0 0 0 -2.5642 -0.4229 0.1501 H 0 0 0 0 0 0 -1.4562 4.2138 -0.1468 H 0 0 0 0 0 0 -0.4971 5.3734 -2.0971 H 0 0 0 0 0 0 -2.3003 2.4113 -4.7115 H 0 0 0 0 0 0 -3.2571 1.2752 -2.7202 H 0 0 0 0 0 0 -1.2510 4.3157 -5.6081 H 0 0 0 0 0 0 -0.9702 3.4992 -7.5926 H 0 0 0 0 0 0 0.5042 3.2587 -8.5444 H 0 0 0 0 0 0 0.5568 3.0454 -6.7908 H 0 0 0 0 0 0 0.5467 8.5512 -9.4861 H 0 0 0 0 0 0 2.0668 8.7922 -8.6295 H 0 0 0 0 0 0 1.9736 7.6213 -9.9403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02767487 > 2.92295 > 7.91858e-05 > 1 > ZINC02767487-2672 $$$$ ZINC02769566 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.1427 -2.7707 6.6427 C 0 0 0 0 0 0 4.2328 -3.8024 6.3457 C 0 0 0 0 0 0 3.4620 -3.7374 5.1700 C 0 0 0 0 0 0 3.5994 -2.6449 4.2925 C 0 0 0 0 0 0 4.5098 -1.6035 4.5800 C 0 0 0 0 0 0 5.2826 -1.6761 5.7666 C 0 0 0 0 0 0 4.5859 -0.5700 3.6736 O 0 0 0 0 0 0 5.5141 0.4827 3.9008 C 0 0 0 0 0 0 5.3923 1.4342 2.7519 C 0 0 0 0 0 0 5.8583 2.6983 2.5177 C 0 0 0 0 0 0 5.3874 3.0695 1.2265 C 0 0 0 0 0 0 4.6703 2.0036 0.7609 C 0 0 0 0 0 0 4.6811 0.9989 1.6757 O 0 0 0 0 0 0 3.9105 1.7182 -0.4966 C 0 0 1 0 0 0 3.7996 2.6412 -1.0668 H 0 0 0 0 0 0 4.6860 0.7377 -1.3597 C 0 0 0 0 0 0 4.1942 -0.4740 -1.7083 C 0 0 0 0 0 0 2.9520 -0.9030 -1.3067 O 0 0 0 0 0 0 2.1277 -0.0591 -0.6013 C 0 0 0 0 0 0 2.5155 1.1745 -0.2098 C 0 0 0 0 0 0 1.5556 2.0570 0.5008 C 0 0 0 0 0 0 1.8056 3.2243 0.7992 O 0 0 0 0 0 0 0.1537 1.5192 0.8104 C 0 0 0 0 0 0 0.1284 -0.0142 0.9243 C 0 0 0 0 0 0 0.7763 -0.6803 -0.2986 C 0 0 0 0 0 0 4.8399 -1.4200 -2.4812 N 0 0 0 0 0 0 5.9749 1.1758 -1.7894 C 0 0 0 0 0 0 7.0156 1.5136 -2.1715 N 0 0 0 0 0 0 2.5424 -2.5859 2.7077 Br 0 0 0 0 0 0 5.7355 -2.8183 7.5452 H 0 0 0 0 0 0 4.1253 -4.6420 7.0175 H 0 0 0 0 0 0 2.7618 -4.5253 4.9353 H 0 0 0 0 0 0 5.9897 -0.9046 6.0290 H 0 0 0 0 0 0 6.5325 0.0954 3.9520 H 0 0 0 0 0 0 5.2890 0.9995 4.8346 H 0 0 0 0 0 0 6.4565 3.2887 3.1959 H 0 0 0 0 0 0 5.5461 4.0032 0.7062 H 0 0 0 0 0 0 -0.5165 1.8482 0.0165 H 0 0 0 0 0 0 -0.2023 1.9724 1.7357 H 0 0 0 0 0 0 0.6638 -0.3143 1.8269 H 0 0 0 0 0 0 -0.8960 -0.3669 1.0452 H 0 0 0 0 0 0 0.8976 -1.7507 -0.1255 H 0 0 0 0 0 0 0.1397 -0.5680 -1.1768 H 0 0 0 0 0 0 5.8087 -1.3320 -2.7596 H 0 0 0 0 0 0 4.4399 -2.3414 -2.5953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 M END > ZINC02769566 > 14_S_12_20_16_15 > 29.739 > 7.74839e-05 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC02769566-2673 $$$$ ZINC02769784 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.4026 -0.0677 2.1011 C 0 0 0 0 0 0 -2.4407 1.8738 0.9795 C 0 0 0 0 0 0 -2.1309 3.1657 0.2006 C 0 0 0 0 0 0 -1.2874 2.8973 -1.0329 C 0 0 0 0 0 0 -0.6096 1.7401 -1.1689 C 0 0 0 0 0 0 -0.6227 0.6228 -0.1372 C 0 0 0 0 0 0 -1.3584 3.8879 -2.0029 N 0 0 0 0 0 0 -0.9540 3.6659 -3.3272 N 0 0 0 0 0 0 -1.7545 3.0729 -4.2262 C 0 0 0 0 0 0 -2.8516 2.6061 -3.9233 O 0 0 0 0 0 0 -1.2039 3.0180 -5.6229 C 0 0 0 0 0 0 0.1377 2.6141 -5.8012 C 0 0 0 0 0 0 0.6673 2.5201 -7.0985 C 0 0 0 0 0 0 -0.0669 2.8133 -8.1834 N 0 0 0 0 0 0 -1.3466 3.2056 -8.0468 C 0 0 0 0 0 0 -1.9761 3.3273 -6.7775 C 0 0 0 0 0 0 -3.3277 3.7581 -6.7152 C 0 0 0 0 0 0 -4.0427 4.0572 -7.8893 C 0 0 0 0 0 0 -3.4192 3.9333 -9.1410 C 0 0 0 0 0 0 -2.0803 3.5108 -9.2082 C 0 0 0 0 0 0 2.0592 2.0900 -7.3524 C 0 0 0 0 0 0 3.1044 2.4505 -6.4699 C 0 0 0 0 0 0 4.4294 2.0300 -6.7030 C 0 0 0 0 0 0 4.7297 1.2381 -7.8260 C 0 0 0 0 0 0 3.7045 0.8722 -8.7161 C 0 0 0 0 0 0 2.3819 1.2969 -8.4788 C 0 0 0 0 0 0 6.3492 0.7185 -8.1069 Cl 0 0 0 0 0 0 -0.4672 -0.6075 2.2579 H 0 0 0 0 0 0 -1.7421 0.2894 3.0748 H 0 0 0 0 0 0 -2.1426 -0.7767 1.7252 H 0 0 0 0 0 0 -2.8750 2.1306 1.9474 H 0 0 0 0 0 0 -3.1909 1.2875 0.4442 H 0 0 0 0 0 0 -1.5839 3.8610 0.8398 H 0 0 0 0 0 0 -3.0619 3.6648 -0.0764 H 0 0 0 0 0 0 -0.0518 1.5354 -2.0729 H 0 0 0 0 0 0 -1.1921 -0.2106 -0.5531 H 0 0 0 0 0 0 0.3982 0.2713 0.0211 H 0 0 0 0 0 0 -2.0445 4.6271 -1.8893 H 0 0 0 0 0 0 -0.0882 4.0979 -3.6196 H 0 0 0 0 0 0 0.7513 2.3290 -4.9606 H 0 0 0 0 0 0 -3.8496 3.8648 -5.7767 H 0 0 0 0 0 0 -5.0741 4.3803 -7.8313 H 0 0 0 0 0 0 -3.9639 4.1610 -10.0468 H 0 0 0 0 0 0 -1.5947 3.4157 -10.1675 H 0 0 0 0 0 0 2.8954 3.0713 -5.6125 H 0 0 0 0 0 0 5.2204 2.3177 -6.0260 H 0 0 0 0 0 0 3.9327 0.2681 -9.5823 H 0 0 0 0 0 0 1.6014 1.0128 -9.1706 H 0 0 0 0 0 0 -1.2113 1.0599 1.1586 N 0 3 2 0 0 0 -0.5317 1.6783 1.5812 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02769784 > 49_R_6_2_1_50 > 9.91662 > 0.000107378 > 1 > 49_R_6_2_1_50 > 49_R_6_2_1_50 > ZINC02769784-2674 $$$$ ZINC02771948 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.5693 2.3657 1.0689 C 0 0 0 0 0 0 -4.5734 3.5272 1.1531 C 0 0 0 0 0 0 -3.2228 3.0717 0.8367 N 0 0 0 0 0 0 -2.1284 3.8744 0.8122 C 0 0 0 0 0 0 -2.0830 5.4969 1.1514 S 0 0 0 0 0 0 -1.0089 3.2010 0.4704 N 0 0 0 0 0 0 -0.9197 1.8624 0.0403 N 0 0 0 0 0 0 0.1208 1.1061 0.4019 C 0 0 0 0 0 0 1.0228 1.5213 1.1266 O 0 0 0 0 0 0 0.1077 -0.2835 -0.1701 C 0 0 0 0 0 0 -1.1038 -1.0058 -0.1391 C 0 0 0 0 0 0 -1.1531 -2.3193 -0.6307 C 0 0 0 0 0 0 -0.0663 -2.9086 -1.1625 N 0 0 0 0 0 0 1.1047 -2.2462 -1.2079 C 0 0 0 0 0 0 1.2549 -0.9184 -0.7222 C 0 0 0 0 0 0 2.5219 -0.2853 -0.8205 C 0 0 0 0 0 0 3.6213 -0.9584 -1.3839 C 0 0 0 0 0 0 3.4713 -2.2707 -1.8596 C 0 0 0 0 0 0 2.2179 -2.9005 -1.7692 C 0 0 0 0 0 0 -2.3937 -3.1304 -0.6136 C 0 0 0 0 0 0 -2.7089 -3.9372 -1.7330 C 0 0 0 0 0 0 -3.8908 -4.7009 -1.7808 C 0 0 0 0 0 0 -4.7890 -4.6674 -0.7006 C 0 0 0 0 0 0 -4.4951 -3.8766 0.4241 C 0 0 0 0 0 0 -3.3060 -3.1205 0.4784 C 0 0 0 0 0 0 -3.0742 -2.3814 1.6098 O 0 0 0 0 0 0 -2.2204 -3.0332 2.5384 C 0 0 0 0 0 0 -6.5767 2.7081 1.3079 H 0 0 0 0 0 0 -5.5982 1.9363 0.0670 H 0 0 0 0 0 0 -5.3174 1.5721 1.7733 H 0 0 0 0 0 0 -4.5876 3.9576 2.1562 H 0 0 0 0 0 0 -4.8652 4.3190 0.4608 H 0 0 0 0 0 0 -3.0863 2.0831 0.7102 H 0 0 0 0 0 0 -0.0921 3.6287 0.5347 H 0 0 0 0 0 0 -1.6155 1.6051 -0.6423 H 0 0 0 0 0 0 -1.9967 -0.5824 0.2971 H 0 0 0 0 0 0 2.6839 0.7210 -0.4654 H 0 0 0 0 0 0 4.5830 -0.4662 -1.4476 H 0 0 0 0 0 0 4.3132 -2.7929 -2.2917 H 0 0 0 0 0 0 2.0945 -3.9086 -2.1331 H 0 0 0 0 0 0 -2.0279 -3.9653 -2.5716 H 0 0 0 0 0 0 -4.1068 -5.3089 -2.6478 H 0 0 0 0 0 0 -5.6991 -5.2489 -0.7324 H 0 0 0 0 0 0 -5.1822 -3.8532 1.2573 H 0 0 0 0 0 0 -2.0902 -2.4048 3.4192 H 0 0 0 0 0 0 -2.6453 -3.9839 2.8638 H 0 0 0 0 0 0 -1.2332 -3.2216 2.1140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02771948 > -33.0265 > 0.000100475 > 1 > ZINC02771948-2675 $$$$ ZINC02772831 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.6420 2.2062 -0.4447 C 0 0 0 0 0 0 7.3464 1.4195 -0.3615 C 0 0 0 0 0 0 6.1697 2.0639 0.0692 C 0 0 0 0 0 0 4.9581 1.3519 0.1536 C 0 0 0 0 0 0 4.8916 -0.0174 -0.1879 C 0 0 0 0 0 0 6.0797 -0.6523 -0.6162 C 0 0 0 0 0 0 7.3010 0.0492 -0.7063 C 0 0 0 0 0 0 8.5468 -0.6828 -1.1721 C 0 0 0 0 0 0 3.6140 -0.7595 -0.1123 C 0 0 0 0 0 0 2.3783 -0.1507 -0.3841 C 0 0 0 0 0 0 1.1900 -0.9084 -0.3052 C 0 0 0 0 0 0 1.2880 -2.2797 0.0595 C 0 0 0 0 0 0 0.1592 -3.1319 0.1869 C 0 0 0 0 0 0 0.3131 -4.4794 0.5571 C 0 0 0 0 0 0 1.5944 -4.9953 0.8070 C 0 0 0 0 0 0 2.7170 -4.1562 0.6873 C 0 0 0 0 0 0 2.5835 -2.8038 0.3180 C 0 0 0 0 0 0 3.6974 -2.0568 0.2339 N 0 0 0 0 0 0 -1.2117 -5.6016 0.7251 Br 0 0 0 0 0 0 -0.1113 -0.2319 -0.6271 C 0 0 0 0 0 0 -0.9273 -0.7553 -1.3827 O 0 0 0 0 0 0 -0.2507 0.9435 0.0018 N 0 0 0 0 0 0 -1.3038 1.8721 -0.0403 C 0 0 0 0 0 0 -2.4592 1.7250 -0.7548 N 0 0 0 0 0 0 -3.0667 2.8584 -0.4327 C 0 0 0 0 0 0 -2.3512 3.6202 0.3951 N 0 0 0 0 0 0 -2.6066 4.5210 0.7760 H 0 0 0 0 0 0 -1.1835 2.9930 0.6692 N 0 0 0 0 0 0 9.3947 1.7716 0.2132 H 0 0 0 0 0 0 9.0268 2.2009 -1.4646 H 0 0 0 0 0 0 8.4978 3.2451 -0.1473 H 0 0 0 0 0 0 6.1892 3.1094 0.3408 H 0 0 0 0 0 0 4.0735 1.8654 0.4974 H 0 0 0 0 0 0 6.0419 -1.6995 -0.8804 H 0 0 0 0 0 0 9.3173 -0.6536 -0.4016 H 0 0 0 0 0 0 8.3348 -1.7295 -1.3921 H 0 0 0 0 0 0 8.9427 -0.2246 -2.0785 H 0 0 0 0 0 0 2.3558 0.8809 -0.7057 H 0 0 0 0 0 0 -0.8447 -2.7810 0.0015 H 0 0 0 0 0 0 1.7111 -6.0308 1.0912 H 0 0 0 0 0 0 3.7043 -4.5450 0.8813 H 0 0 0 0 0 0 0.5172 1.1996 0.5967 H 0 0 0 0 0 0 -4.0435 3.1325 -0.8060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END > ZINC02772831 > -51.2918 > 6.02282e-05 > 1 > ZINC02772831-2676 $$$$ ZINC02773030 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8023 -2.2887 5.7685 C 0 0 0 0 0 0 1.2830 -1.3433 4.6611 C 0 0 0 0 0 0 2.4318 -1.9383 3.8343 C 0 0 0 0 0 0 2.8964 -0.9893 2.7465 C 0 0 0 0 0 0 4.0197 -0.2435 2.8707 C 0 0 0 0 0 0 4.4310 0.6477 1.7899 C 0 0 0 0 0 0 5.4280 1.3633 1.8183 O 0 0 0 0 0 0 3.6197 0.6403 0.7152 N 0 0 0 0 0 0 3.8807 1.2399 -0.0497 H 0 0 0 0 0 0 2.4731 -0.1444 0.6134 C 0 0 0 0 0 0 2.1213 -0.9287 1.5819 N 0 0 0 0 0 0 1.6547 0.1283 -0.9776 S 0 0 0 0 0 0 0.2666 -1.0400 -0.8274 C 0 0 0 0 0 0 -0.6756 -1.0441 -2.0285 C 0 0 0 0 0 0 -1.1791 -2.1047 -2.3895 O 0 0 0 0 0 0 -0.9001 0.1432 -2.6181 N 0 0 0 0 0 0 -1.6997 0.4464 -3.7564 C 0 0 0 0 0 0 -2.8503 -0.3133 -4.0788 C 0 0 0 0 0 0 -3.6487 0.0274 -5.1851 C 0 0 0 0 0 0 -3.3160 1.1383 -5.9787 C 0 0 0 0 0 0 -2.1821 1.9137 -5.6673 C 0 0 0 0 0 0 -1.3659 1.5747 -4.5544 C 0 0 0 0 0 0 -0.2289 2.3748 -4.2770 C 0 0 0 0 0 0 0.0818 3.4870 -5.0832 C 0 0 0 0 0 0 -0.7363 3.8153 -6.1788 C 0 0 0 0 0 0 -1.8653 3.0288 -6.4708 C 0 0 0 0 0 0 1.6060 -2.5188 6.4686 H 0 0 0 0 0 0 -0.0135 -1.8402 6.3360 H 0 0 0 0 0 0 0.4392 -3.2295 5.3536 H 0 0 0 0 0 0 1.6027 -0.3996 5.1049 H 0 0 0 0 0 0 0.4464 -1.1046 4.0027 H 0 0 0 0 0 0 2.1142 -2.8735 3.3708 H 0 0 0 0 0 0 3.2720 -2.1883 4.4838 H 0 0 0 0 0 0 4.6209 -0.2959 3.7664 H 0 0 0 0 0 0 -0.3116 -0.8030 0.0661 H 0 0 0 0 0 0 0.6667 -2.0451 -0.6871 H 0 0 0 0 0 0 -0.3520 0.9078 -2.2594 H 0 0 0 0 0 0 -3.1451 -1.1627 -3.4804 H 0 0 0 0 0 0 -4.5211 -0.5645 -5.4210 H 0 0 0 0 0 0 -3.9372 1.3923 -6.8254 H 0 0 0 0 0 0 0.4304 2.1501 -3.4537 H 0 0 0 0 0 0 0.9523 4.0881 -4.8632 H 0 0 0 0 0 0 -0.4968 4.6679 -6.7980 H 0 0 0 0 0 0 -2.4870 3.2857 -7.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773030 > -30.0714 > 0.00012708 > 1 > ZINC02773030-2677 $$$$ ZINC02773030 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.4823 -4.1922 2.8801 C 0 0 0 0 0 0 3.3030 -3.2126 2.8025 C 0 0 0 0 0 0 3.7320 -1.7445 2.9475 C 0 0 0 0 0 0 2.5496 -0.7974 2.8777 C 0 0 0 0 0 0 1.9636 -0.2648 4.0365 C 0 0 0 0 0 0 0.8653 0.5795 3.8401 C 0 0 0 0 0 0 0.2381 1.1407 4.9071 O 0 0 0 0 0 0 0.4004 0.8576 2.6184 N 0 0 0 0 0 0 0.6185 0.8901 5.7307 H 0 0 0 0 0 0 1.0295 0.2896 1.6005 C 0 0 0 0 0 0 2.0756 -0.5195 1.6553 N 0 0 0 0 0 0 0.4398 0.6442 -0.0369 S 0 0 0 0 0 0 -1.1620 1.4397 0.3284 C 0 0 0 0 0 0 -1.9950 1.7759 -0.9052 C 0 0 0 0 0 0 -3.1766 2.0815 -0.7640 O 0 0 0 0 0 0 -1.3624 1.7094 -2.0888 N 0 0 0 0 0 0 -1.8584 1.9255 -3.4055 C 0 0 0 0 0 0 -2.9656 2.7720 -3.6561 C 0 0 0 0 0 0 -3.4160 2.9954 -4.9694 C 0 0 0 0 0 0 -2.7611 2.3850 -6.0525 C 0 0 0 0 0 0 -1.6504 1.5491 -5.8252 C 0 0 0 0 0 0 -1.1900 1.3138 -4.5013 C 0 0 0 0 0 0 -0.0722 0.4626 -4.3121 C 0 0 0 0 0 0 0.5725 -0.1334 -5.4132 C 0 0 0 0 0 0 0.1099 0.1098 -6.7187 C 0 0 0 0 0 0 -1.0004 0.9489 -6.9237 C 0 0 0 0 0 0 5.0000 -4.1165 3.8368 H 0 0 0 0 0 0 4.1397 -5.2216 2.7696 H 0 0 0 0 0 0 5.2080 -3.9998 2.0890 H 0 0 0 0 0 0 2.5770 -3.4560 3.5790 H 0 0 0 0 0 0 2.7866 -3.3421 1.8500 H 0 0 0 0 0 0 4.4367 -1.4810 2.1574 H 0 0 0 0 0 0 4.2578 -1.5959 3.8910 H 0 0 0 0 0 0 2.3482 -0.5053 5.0160 H 0 0 0 0 0 0 -0.9895 2.3584 0.8897 H 0 0 0 0 0 0 -1.7475 0.7793 0.9689 H 0 0 0 0 0 0 -0.4144 1.3699 -2.0222 H 0 0 0 0 0 0 -3.4820 3.2709 -2.8497 H 0 0 0 0 0 0 -4.2643 3.6409 -5.1435 H 0 0 0 0 0 0 -3.1143 2.5646 -7.0575 H 0 0 0 0 0 0 0.3082 0.2430 -3.3264 H 0 0 0 0 0 0 1.4225 -0.7812 -5.2541 H 0 0 0 0 0 0 0.6044 -0.3487 -7.5629 H 0 0 0 0 0 0 -1.3513 1.1290 -7.9294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773030 > -131.566 > 0.00010009 > 1 > ZINC02773030-2678 $$$$ ZINC02773030 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.4823 -4.1922 2.8801 C 0 0 0 0 0 0 3.3030 -3.2126 2.8025 C 0 0 0 0 0 0 3.7320 -1.7445 2.9475 C 0 0 0 0 0 0 2.5496 -0.7974 2.8777 C 0 0 0 0 0 0 1.9636 -0.2648 4.0365 C 0 0 0 0 0 0 0.8653 0.5795 3.8401 C 0 0 0 0 0 0 0.2381 1.1407 4.9071 O 0 0 0 0 0 0 0.4004 0.8576 2.6184 N 0 0 0 0 0 0 0.6185 0.8901 5.7307 H 0 0 0 0 0 0 1.0295 0.2896 1.6005 C 0 0 0 0 0 0 2.0756 -0.5195 1.6553 N 0 0 0 0 0 0 0.4398 0.6442 -0.0369 S 0 0 0 0 0 0 -1.1620 1.4397 0.3284 C 0 0 0 0 0 0 -1.9950 1.7759 -0.9052 C 0 0 0 0 0 0 -3.1766 2.0815 -0.7640 O 0 0 0 0 0 0 -1.3624 1.7094 -2.0888 N 0 0 0 0 0 0 -1.8584 1.9255 -3.4055 C 0 0 0 0 0 0 -2.9656 2.7720 -3.6561 C 0 0 0 0 0 0 -3.4160 2.9954 -4.9694 C 0 0 0 0 0 0 -2.7611 2.3850 -6.0525 C 0 0 0 0 0 0 -1.6504 1.5491 -5.8252 C 0 0 0 0 0 0 -1.1900 1.3138 -4.5013 C 0 0 0 0 0 0 -0.0722 0.4626 -4.3121 C 0 0 0 0 0 0 0.5725 -0.1334 -5.4132 C 0 0 0 0 0 0 0.1099 0.1098 -6.7187 C 0 0 0 0 0 0 -1.0004 0.9489 -6.9237 C 0 0 0 0 0 0 5.0000 -4.1165 3.8368 H 0 0 0 0 0 0 4.1397 -5.2216 2.7696 H 0 0 0 0 0 0 5.2080 -3.9998 2.0890 H 0 0 0 0 0 0 2.5770 -3.4560 3.5790 H 0 0 0 0 0 0 2.7866 -3.3421 1.8500 H 0 0 0 0 0 0 4.4367 -1.4810 2.1574 H 0 0 0 0 0 0 4.2578 -1.5959 3.8910 H 0 0 0 0 0 0 2.3482 -0.5053 5.0160 H 0 0 0 0 0 0 -0.9895 2.3584 0.8897 H 0 0 0 0 0 0 -1.7475 0.7793 0.9689 H 0 0 0 0 0 0 -0.4144 1.3699 -2.0222 H 0 0 0 0 0 0 -3.4820 3.2709 -2.8497 H 0 0 0 0 0 0 -4.2643 3.6409 -5.1435 H 0 0 0 0 0 0 -3.1143 2.5646 -7.0575 H 0 0 0 0 0 0 0.3082 0.2430 -3.3264 H 0 0 0 0 0 0 1.4225 -0.7812 -5.2541 H 0 0 0 0 0 0 0.6044 -0.3487 -7.5629 H 0 0 0 0 0 0 -1.3513 1.1290 -7.9294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773030 > -131.566 > 0.00010009 > 1 > ZINC02773030-2679 $$$$ ZINC02773087 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0583 15.9386 -2.0793 C 0 0 0 0 0 0 1.0373 15.0116 -1.3489 C 0 0 0 0 0 0 0.5730 14.6646 0.0729 C 0 0 0 0 0 0 1.5545 13.7511 0.7814 C 0 0 0 0 0 0 2.4195 14.2080 1.7176 C 0 0 0 0 0 0 3.3393 13.2862 2.3778 C 0 0 0 0 0 0 4.1567 13.6118 3.2337 O 0 0 0 0 0 0 3.2345 12.0045 1.9784 N 0 0 0 0 0 0 3.8606 11.3455 2.4102 H 0 0 0 0 0 0 2.3276 11.5624 1.0176 C 0 0 0 0 0 0 1.5171 12.3928 0.4427 N 0 0 0 0 0 0 2.4876 9.7775 0.7654 S 0 0 0 0 0 0 1.2525 9.5279 -0.5482 C 0 0 0 0 0 0 1.1078 8.0779 -1.0049 C 0 0 0 0 0 0 0.8569 7.8513 -2.1854 O 0 0 0 0 0 0 1.2368 7.1333 -0.0546 N 0 0 0 0 0 0 1.1532 5.7166 -0.1565 C 0 0 0 0 0 0 1.1934 5.0079 -1.3821 C 0 0 0 0 0 0 1.1197 3.6018 -1.3953 C 0 0 0 0 0 0 1.0113 2.8846 -0.1881 C 0 0 0 0 0 0 0.9373 1.4765 -0.1988 C 0 0 0 0 0 0 0.8312 0.7661 1.0128 C 0 0 0 0 0 0 0.7993 1.4608 2.2375 C 0 0 0 0 0 0 0.8732 2.8675 2.2533 C 0 0 0 0 0 0 0.9791 3.5839 1.0426 C 0 0 0 0 0 0 1.0532 4.9919 1.0513 C 0 0 0 0 0 0 0.4139 16.1647 -3.0849 H 0 0 0 0 0 0 -0.9260 15.4784 -2.1719 H 0 0 0 0 0 0 -0.0615 16.8840 -1.5495 H 0 0 0 0 0 0 2.0198 15.4835 -1.3076 H 0 0 0 0 0 0 1.1625 14.0936 -1.9253 H 0 0 0 0 0 0 -0.4006 14.1734 0.0392 H 0 0 0 0 0 0 0.4362 15.5764 0.6562 H 0 0 0 0 0 0 2.4436 15.2546 1.9831 H 0 0 0 0 0 0 1.5250 10.1431 -1.4068 H 0 0 0 0 0 0 0.2805 9.8816 -0.2034 H 0 0 0 0 0 0 1.4033 7.4930 0.8717 H 0 0 0 0 0 0 1.2875 5.5160 -2.3296 H 0 0 0 0 0 0 1.1495 3.0789 -2.3400 H 0 0 0 0 0 0 0.9613 0.9363 -1.1340 H 0 0 0 0 0 0 0.7742 -0.3128 1.0019 H 0 0 0 0 0 0 0.7177 0.9141 3.1659 H 0 0 0 0 0 0 0.8473 3.3904 3.1981 H 0 0 0 0 0 0 1.0274 5.5138 1.9963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773087 > -30.5178 > 0.000117583 > 1 > ZINC02773087-2680 $$$$ ZINC02773087 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6883 15.5482 2.7743 C 0 0 0 0 0 0 0.6308 14.6593 1.5242 C 0 0 0 0 0 0 1.9929 14.5137 0.8286 C 0 0 0 0 0 0 1.9094 13.6375 -0.4064 C 0 0 0 0 0 0 1.8449 14.1860 -1.6963 C 0 0 0 0 0 0 1.7490 13.2717 -2.7518 C 0 0 0 0 0 0 1.6838 13.7187 -4.0338 O 0 0 0 0 0 0 1.7163 11.9531 -2.5393 N 0 0 0 0 0 0 1.7118 14.6571 -4.0978 H 0 0 0 0 0 0 1.7758 11.5520 -1.2806 C 0 0 0 0 0 0 1.8710 12.3135 -0.1992 N 0 0 0 0 0 0 1.7294 9.7920 -1.0425 S 0 0 0 0 0 0 1.4718 9.6836 0.7606 C 0 0 0 0 0 0 1.2677 8.2680 1.2930 C 0 0 0 0 0 0 1.0010 8.1170 2.4826 O 0 0 0 0 0 0 1.3895 7.2675 0.4026 N 0 0 0 0 0 0 1.2566 5.8618 0.5711 C 0 0 0 0 0 0 1.2283 5.2159 1.8310 C 0 0 0 0 0 0 1.1069 3.8153 1.9112 C 0 0 0 0 0 0 1.0181 3.0416 0.7375 C 0 0 0 0 0 0 0.8963 1.6388 0.8148 C 0 0 0 0 0 0 0.8100 0.8718 -0.3635 C 0 0 0 0 0 0 0.8456 1.5044 -1.6214 C 0 0 0 0 0 0 0.9673 2.9055 -1.7036 C 0 0 0 0 0 0 1.0537 3.6783 -0.5266 C 0 0 0 0 0 0 1.1753 5.0809 -0.6022 C 0 0 0 0 0 0 -0.2941 15.6247 3.2416 H 0 0 0 0 0 0 1.3754 15.1411 3.5171 H 0 0 0 0 0 0 1.0179 16.5583 2.5294 H 0 0 0 0 0 0 -0.0936 15.0696 0.8197 H 0 0 0 0 0 0 0.2617 13.6703 1.8006 H 0 0 0 0 0 0 2.7195 14.0785 1.5163 H 0 0 0 0 0 0 2.3813 15.4937 0.5502 H 0 0 0 0 0 0 1.8659 15.2543 -1.8493 H 0 0 0 0 0 0 0.5980 10.2776 1.0299 H 0 0 0 0 0 0 2.3281 10.1238 1.2721 H 0 0 0 0 0 0 1.5660 7.5912 -0.5383 H 0 0 0 0 0 0 1.3041 5.7702 2.7539 H 0 0 0 0 0 0 1.0847 3.3406 2.8810 H 0 0 0 0 0 0 0.8685 1.1463 1.7758 H 0 0 0 0 0 0 0.7165 -0.2028 -0.3017 H 0 0 0 0 0 0 0.7792 0.9149 -2.5243 H 0 0 0 0 0 0 0.9934 3.3817 -2.6728 H 0 0 0 0 0 0 1.2016 5.5574 -1.5712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773087 > -131.896 > 8.93264e-05 > 1 > ZINC02773087-2681 $$$$ ZINC02773087 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6883 15.5482 2.7743 C 0 0 0 0 0 0 0.6308 14.6593 1.5242 C 0 0 0 0 0 0 1.9929 14.5137 0.8286 C 0 0 0 0 0 0 1.9094 13.6375 -0.4064 C 0 0 0 0 0 0 1.8449 14.1860 -1.6963 C 0 0 0 0 0 0 1.7490 13.2717 -2.7518 C 0 0 0 0 0 0 1.6838 13.7187 -4.0338 O 0 0 0 0 0 0 1.7163 11.9531 -2.5393 N 0 0 0 0 0 0 1.7118 14.6571 -4.0978 H 0 0 0 0 0 0 1.7758 11.5520 -1.2806 C 0 0 0 0 0 0 1.8710 12.3135 -0.1992 N 0 0 0 0 0 0 1.7294 9.7920 -1.0425 S 0 0 0 0 0 0 1.4718 9.6836 0.7606 C 0 0 0 0 0 0 1.2677 8.2680 1.2930 C 0 0 0 0 0 0 1.0010 8.1170 2.4826 O 0 0 0 0 0 0 1.3895 7.2675 0.4026 N 0 0 0 0 0 0 1.2566 5.8618 0.5711 C 0 0 0 0 0 0 1.2283 5.2159 1.8310 C 0 0 0 0 0 0 1.1069 3.8153 1.9112 C 0 0 0 0 0 0 1.0181 3.0416 0.7375 C 0 0 0 0 0 0 0.8963 1.6388 0.8148 C 0 0 0 0 0 0 0.8100 0.8718 -0.3635 C 0 0 0 0 0 0 0.8456 1.5044 -1.6214 C 0 0 0 0 0 0 0.9673 2.9055 -1.7036 C 0 0 0 0 0 0 1.0537 3.6783 -0.5266 C 0 0 0 0 0 0 1.1753 5.0809 -0.6022 C 0 0 0 0 0 0 -0.2941 15.6247 3.2416 H 0 0 0 0 0 0 1.3754 15.1411 3.5171 H 0 0 0 0 0 0 1.0179 16.5583 2.5294 H 0 0 0 0 0 0 -0.0936 15.0696 0.8197 H 0 0 0 0 0 0 0.2617 13.6703 1.8006 H 0 0 0 0 0 0 2.7195 14.0785 1.5163 H 0 0 0 0 0 0 2.3813 15.4937 0.5502 H 0 0 0 0 0 0 1.8659 15.2543 -1.8493 H 0 0 0 0 0 0 0.5980 10.2776 1.0299 H 0 0 0 0 0 0 2.3281 10.1238 1.2721 H 0 0 0 0 0 0 1.5660 7.5912 -0.5383 H 0 0 0 0 0 0 1.3041 5.7702 2.7539 H 0 0 0 0 0 0 1.0847 3.3406 2.8810 H 0 0 0 0 0 0 0.8685 1.1463 1.7758 H 0 0 0 0 0 0 0.7165 -0.2028 -0.3017 H 0 0 0 0 0 0 0.7792 0.9149 -2.5243 H 0 0 0 0 0 0 0.9934 3.3817 -2.6728 H 0 0 0 0 0 0 1.2016 5.5574 -1.5712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 34 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC02773087 > -131.896 > 8.93264e-05 > 1 > ZINC02773087-2682 $$$$ ZINC02773559 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7513 0.9079 -0.8264 C 0 0 0 0 0 0 -0.9687 1.3897 0.3958 C 0 0 0 0 0 0 -0.5924 0.2523 1.1591 O 0 0 0 0 0 0 0.1274 0.4472 2.3156 C 0 0 0 0 0 0 0.5263 1.7148 2.8073 C 0 0 0 0 0 0 1.2631 1.8159 4.0040 C 0 0 0 0 0 0 1.6228 0.6701 4.7419 C 0 0 0 0 0 0 1.2147 -0.5959 4.2349 C 0 0 0 0 0 0 0.4788 -0.7063 3.0411 C 0 0 0 0 0 0 1.7730 -1.8687 5.3155 S 0 0 0 0 0 0 2.4953 -0.6226 6.3397 C 0 0 0 0 0 0 2.3440 0.6420 5.9298 N 0 0 0 0 0 0 3.3511 -1.0897 7.8057 S 0 0 0 0 0 0 3.8784 0.5629 8.3841 C 0 0 0 0 0 0 4.6850 0.5619 9.6832 C 0 0 0 0 0 0 5.2020 1.6095 10.0626 O 0 0 0 0 0 0 4.7816 -0.6142 10.3276 N 0 0 0 0 0 0 5.4506 -0.9401 11.5395 C 0 0 0 0 0 0 5.8312 0.0203 12.5058 C 0 0 0 0 0 0 6.4766 -0.3847 13.6886 C 0 0 0 0 0 0 6.7400 -1.7464 13.9255 C 0 0 0 0 0 0 6.3474 -2.7221 12.9793 C 0 0 0 0 0 0 5.7100 -2.3054 11.7900 C 0 0 0 0 0 0 6.5952 -4.1148 13.1374 N 0 0 0 0 0 0 6.8455 -4.8099 14.2604 C 0 0 0 0 0 0 6.8762 -4.3329 15.3910 O 0 0 0 0 0 0 7.0809 -6.3029 14.0769 C 0 0 0 0 0 0 -2.6451 0.3611 -0.5257 H 0 0 0 0 0 0 -2.0638 1.7478 -1.4468 H 0 0 0 0 0 0 -1.1433 0.2438 -1.4410 H 0 0 0 0 0 0 -0.0849 1.9411 0.0712 H 0 0 0 0 0 0 -1.5927 2.0589 0.9902 H 0 0 0 0 0 0 0.2789 2.6260 2.2838 H 0 0 0 0 0 0 1.5633 2.7846 4.3720 H 0 0 0 0 0 0 0.1805 -1.6776 2.6766 H 0 0 0 0 0 0 4.4820 1.0371 7.6094 H 0 0 0 0 0 0 2.9989 1.1900 8.5328 H 0 0 0 0 0 0 4.3437 -1.3771 9.8313 H 0 0 0 0 0 0 5.6353 1.0730 12.3657 H 0 0 0 0 0 0 6.7717 0.3540 14.4193 H 0 0 0 0 0 0 7.2488 -2.0173 14.8389 H 0 0 0 0 0 0 5.4139 -3.0428 11.0586 H 0 0 0 0 0 0 6.5343 -4.6662 12.2975 H 0 0 0 0 0 0 7.9222 -6.4800 13.4070 H 0 0 0 0 0 0 7.3075 -6.7706 15.0357 H 0 0 0 0 0 0 6.1928 -6.7836 13.6672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02773559 > -24.1185 > 0.000133455 > 1 > ZINC02773559-2683 $$$$ ZINC02773566 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8647 -0.9946 -1.9921 C 0 0 0 0 0 0 -1.0666 -0.1632 -0.8600 O 0 0 0 0 0 0 0.0280 0.1922 -0.0983 C 0 0 0 0 0 0 1.3508 -0.2434 -0.3656 C 0 0 0 0 0 0 2.4293 0.1622 0.4485 C 0 0 0 0 0 0 2.1780 0.9923 1.5616 C 0 0 0 0 0 0 0.8726 1.4346 1.8374 C 0 0 0 0 0 0 -0.1977 1.0377 1.0107 C 0 0 0 0 0 0 -1.4601 1.4752 1.2962 O 0 0 0 0 0 0 0.5830 2.4595 3.1981 Cl 0 0 0 0 0 0 3.7821 -0.3346 0.1403 C 0 0 0 0 0 0 4.9458 0.3476 -0.0304 C 0 0 0 0 0 0 5.0480 1.8162 -0.0568 C 0 0 0 0 0 0 4.1077 2.6005 0.0417 O 0 0 0 0 0 0 6.2715 2.3285 -0.2133 N 0 0 0 0 0 0 7.4167 1.6583 -0.3677 C 0 0 0 0 0 0 8.4601 2.2909 -0.5126 O 0 0 0 0 0 0 7.3552 0.2999 -0.3669 N 0 0 0 0 0 0 6.1943 -0.4078 -0.2473 C 0 0 0 0 0 0 6.2019 -1.6422 -0.3143 O 0 0 0 0 0 0 8.6250 -0.4463 -0.5315 C 0 0 0 0 0 0 8.9349 -0.7329 -2.0120 C 0 0 0 0 0 0 10.2338 -1.4956 -2.1749 C 0 0 0 0 0 0 11.4502 -0.7981 -2.3280 C 0 0 0 0 0 0 12.6580 -1.5078 -2.4735 C 0 0 0 0 0 0 12.6537 -2.9162 -2.4645 C 0 0 0 0 0 0 11.4408 -3.6150 -2.3082 C 0 0 0 0 0 0 10.2325 -2.9061 -2.1626 C 0 0 0 0 0 0 -0.2016 -0.5243 -2.7194 H 0 0 0 0 0 0 -0.4603 -1.9664 -1.7061 H 0 0 0 0 0 0 -1.8217 -1.1685 -2.4838 H 0 0 0 0 0 0 1.5611 -0.8910 -1.2027 H 0 0 0 0 0 0 2.9850 1.3045 2.2073 H 0 0 0 0 0 0 -1.4601 2.0453 2.0508 H 0 0 0 0 0 0 3.8297 -1.4151 0.1230 H 0 0 0 0 0 0 6.3384 3.3339 -0.2276 H 0 0 0 0 0 0 9.4619 0.0955 -0.0857 H 0 0 0 0 0 0 8.6045 -1.3857 0.0246 H 0 0 0 0 0 0 8.1288 -1.3112 -2.4661 H 0 0 0 0 0 0 9.0011 0.1990 -2.5757 H 0 0 0 0 0 0 11.4612 0.2827 -2.3313 H 0 0 0 0 0 0 13.5883 -0.9712 -2.5907 H 0 0 0 0 0 0 13.5804 -3.4602 -2.5755 H 0 0 0 0 0 0 11.4371 -4.6953 -2.2985 H 0 0 0 0 0 0 9.3057 -3.4481 -2.0385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02773566 > -16.5008 > 9.56331e-05 > 1 > ZINC02773566-2684 $$$$ ZINC02774711 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4698 2.4527 4.5655 C 0 0 0 0 0 0 -1.1783 2.8135 3.2543 C 0 0 0 0 0 0 -0.2165 2.9254 2.0627 C 0 0 0 0 0 0 -0.9253 3.2787 0.7993 C 0 0 0 0 0 0 -1.1742 4.5458 0.4451 N 0 0 0 0 0 0 -1.8943 4.6316 -0.7363 N 0 0 0 0 0 0 -2.1739 3.4260 -1.2356 C 0 0 0 0 0 0 -1.5814 2.0631 -0.2898 S 0 0 0 0 0 0 -2.9832 3.3758 -2.3859 N 0 0 0 0 0 0 -3.3842 2.2904 -3.0619 C 0 0 0 0 0 0 -2.8716 1.1798 -2.9431 O 0 0 0 0 0 0 -4.5594 2.4956 -4.0376 C 0 0 1 0 0 0 -4.6816 3.5659 -4.2099 H 0 0 0 0 0 0 -4.3308 1.8161 -5.4063 C 0 0 0 0 0 0 -3.1754 2.4122 -6.2275 C 0 0 0 0 0 0 -6.1304 1.9219 -3.3070 S 0 0 0 0 0 0 -6.0017 2.6467 -1.6941 C 0 0 0 0 0 0 -5.8754 1.7750 -0.6897 N 0 0 0 0 0 0 -5.5639 2.4307 0.4632 C 0 0 0 0 0 0 -5.4057 3.8395 0.5623 C 0 0 0 0 0 0 -5.0401 4.1092 1.9299 C 0 0 0 0 0 0 -4.7248 5.2692 2.6740 C 0 0 0 0 0 0 -4.4058 5.1882 4.0435 C 0 0 0 0 0 0 -4.3980 3.9407 4.6952 C 0 0 0 0 0 0 -4.7023 2.7698 3.9765 C 0 0 0 0 0 0 -5.0161 2.8496 2.6055 C 0 0 0 0 0 0 -5.3345 1.8421 1.6975 N 0 0 0 0 0 0 -5.3888 0.8527 1.8865 H 0 0 0 0 0 0 -5.5906 4.6085 -0.5210 N 0 0 0 0 0 0 -5.8915 3.9870 -1.6759 N 0 0 0 0 0 0 0.2726 3.2055 4.8330 H 0 0 0 0 0 0 -1.1847 2.3875 5.3863 H 0 0 0 0 0 0 0.0385 1.4909 4.4903 H 0 0 0 0 0 0 -1.7069 3.7601 3.3781 H 0 0 0 0 0 0 -1.9404 2.0644 3.0370 H 0 0 0 0 0 0 0.3127 1.9842 1.9118 H 0 0 0 0 0 0 0.5418 3.6845 2.2588 H 0 0 0 0 0 0 -3.4313 4.2513 -2.6104 H 0 0 0 0 0 0 -4.1598 0.7477 -5.2627 H 0 0 0 0 0 0 -5.2455 1.8919 -5.9951 H 0 0 0 0 0 0 -3.0984 1.9187 -7.1968 H 0 0 0 0 0 0 -3.3248 3.4766 -6.4101 H 0 0 0 0 0 0 -2.2167 2.2864 -5.7228 H 0 0 0 0 0 0 -4.7270 6.2294 2.1780 H 0 0 0 0 0 0 -4.1665 6.0871 4.5935 H 0 0 0 0 0 0 -4.1533 3.8825 5.7461 H 0 0 0 0 0 0 -4.6889 1.8143 4.4806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 30 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END > ZINC02774711 > 12_R_16_10_14_13 > -23.8243 > 0.00014197 > 1 > 12_R_16_10_14_13 > 12_R_16_10_14_13 > ZINC02774711-2685 $$$$ ZINC02775567 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1325 -7.0466 -2.2006 C 0 0 0 0 0 0 0.5581 -5.6253 -2.0871 C 0 0 0 0 0 0 0.5807 -5.0594 -0.6498 C 0 0 1 0 0 0 1.5807 -5.2167 -0.2436 H 0 0 0 0 0 0 0.3039 -3.5437 -0.6272 C 0 0 0 0 0 0 -0.4916 -3.0548 -1.4255 O 0 0 0 0 0 0 1.0133 -2.8282 0.2601 N 0 0 0 0 0 0 0.7380 -1.5329 0.7506 C 0 0 0 0 0 0 -0.4843 -0.9884 0.7312 N 0 0 0 0 0 0 -0.5128 0.2404 1.3727 N 0 0 0 0 0 0 0.6840 0.5864 1.8635 C 0 0 0 0 0 0 1.9544 -0.6050 1.6087 S 0 0 0 0 0 0 0.9207 1.8773 2.5825 C 0 0 0 0 0 0 0.6875 3.0934 1.6741 C 0 0 0 0 0 0 0.1364 1.9527 3.8993 C 0 0 0 0 0 0 -0.5786 -5.9695 0.4291 S 0 0 0 0 0 0 -0.4684 -4.9852 1.8976 C 0 0 0 0 0 0 -1.5696 -4.2973 2.2059 N 0 0 0 0 0 0 -1.3109 -3.4248 3.2205 C 0 0 0 0 0 0 -0.0507 -3.3069 3.8671 C 0 0 0 0 0 0 -0.2058 -2.2931 4.8787 C 0 0 0 0 0 0 0.6328 -1.7205 5.8631 C 0 0 0 0 0 0 0.1550 -0.7161 6.7275 C 0 0 0 0 0 0 -1.1709 -0.2571 6.6125 C 0 0 0 0 0 0 -2.0228 -0.8041 5.6351 C 0 0 0 0 0 0 -1.5497 -1.8178 4.7792 C 0 0 0 0 0 0 -2.2011 -2.5083 3.7589 N 0 0 0 0 0 0 -3.1443 -2.3592 3.4330 H 0 0 0 0 0 0 0.9761 -4.0757 3.4749 N 0 0 0 0 0 0 0.7572 -4.9220 2.4523 N 0 0 0 0 0 0 0.5537 -7.7599 -1.6131 H 0 0 0 0 0 0 1.1161 -7.3877 -3.2360 H 0 0 0 0 0 0 2.1655 -7.0871 -1.8545 H 0 0 0 0 0 0 -0.4655 -5.6157 -2.4657 H 0 0 0 0 0 0 1.1244 -4.9672 -2.7483 H 0 0 0 0 0 0 1.7336 -3.3247 0.7621 H 0 0 0 0 0 0 1.9777 1.8901 2.8509 H 0 0 0 0 0 0 -0.3501 3.1412 1.3409 H 0 0 0 0 0 0 0.9149 4.0252 2.1920 H 0 0 0 0 0 0 1.3168 3.0447 0.7849 H 0 0 0 0 0 0 0.3985 1.1201 4.5509 H 0 0 0 0 0 0 0.3487 2.8761 4.4378 H 0 0 0 0 0 0 -0.9389 1.9066 3.7220 H 0 0 0 0 0 0 1.6516 -2.0679 5.9550 H 0 0 0 0 0 0 0.8082 -0.2953 7.4784 H 0 0 0 0 0 0 -1.5346 0.5165 7.2735 H 0 0 0 0 0 0 -3.0390 -0.4473 5.5487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 30 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END > ZINC02775567 > 3_S_16_5_2_4 > -22.8386 > 0.000125047 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC02775567-2686 $$$$ ZINC02776494 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0023 6.0742 -0.5367 C 0 0 0 0 0 0 1.8630 4.8402 -1.2252 O 0 0 0 0 0 0 0.8618 3.9825 -0.8259 C 0 0 0 0 0 0 0.7452 2.7678 -1.5289 C 0 0 0 0 0 0 -0.2487 1.8297 -1.1902 C 0 0 0 0 0 0 -1.1470 2.0917 -0.1337 C 0 0 0 0 0 0 -1.0376 3.3097 0.5732 C 0 0 0 0 0 0 -0.0417 4.2467 0.2329 C 0 0 0 0 0 0 -2.1978 1.1056 0.2002 C 0 0 0 0 0 0 -3.3896 1.4662 0.7396 C 0 0 0 0 0 0 -4.3745 0.4523 1.1026 C 0 0 0 0 0 0 -5.4784 0.6950 1.5813 O 0 0 0 0 0 0 -3.9863 -0.8165 0.8782 N 0 0 0 0 0 0 -4.6467 -1.5386 1.1137 H 0 0 0 0 0 0 -2.7473 -1.1648 0.3484 C 0 0 0 0 0 0 -1.8880 -0.2524 0.0260 N 0 0 0 0 0 0 -2.5900 -2.9630 0.2218 S 0 0 0 0 0 0 -0.9389 -3.0863 -0.5334 C 0 0 0 0 0 0 -0.4669 -4.5194 -0.7661 C 0 0 0 0 0 0 0.1769 -4.7753 -1.7798 O 0 0 0 0 0 0 -0.7693 -5.4141 0.1931 N 0 0 0 0 0 0 -0.4710 -6.8024 0.2688 C 0 0 0 0 0 0 -0.6373 -7.4277 1.5239 C 0 0 0 0 0 0 -0.3762 -8.8030 1.6787 C 0 0 0 0 0 0 0.0473 -9.5689 0.5774 C 0 0 0 0 0 0 0.2062 -8.9585 -0.6798 C 0 0 0 0 0 0 -0.0540 -7.5832 -0.8377 C 0 0 0 0 0 0 0.3653 -11.2528 0.7683 Cl 0 0 0 0 0 0 2.2259 5.9183 0.5195 H 0 0 0 0 0 0 2.8304 6.6356 -0.9691 H 0 0 0 0 0 0 1.1045 6.6867 -0.6306 H 0 0 0 0 0 0 1.4269 2.5552 -2.3393 H 0 0 0 0 0 0 -0.3196 0.9085 -1.7497 H 0 0 0 0 0 0 -1.7045 3.5337 1.3919 H 0 0 0 0 0 0 0.0086 5.1615 0.8027 H 0 0 0 0 0 0 -3.6407 2.5037 0.8992 H 0 0 0 0 0 0 -0.9492 -2.5572 -1.4874 H 0 0 0 0 0 0 -0.2110 -2.5787 0.1002 H 0 0 0 0 0 0 -1.2653 -5.0302 0.9819 H 0 0 0 0 0 0 -0.9609 -6.8595 2.3837 H 0 0 0 0 0 0 -0.5002 -9.2741 2.6427 H 0 0 0 0 0 0 0.5264 -9.5470 -1.5270 H 0 0 0 0 0 0 0.0682 -7.1560 -1.8215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02776494 > -36.2164 > 8.72983e-05 > 1 > ZINC02776494-2687 $$$$ ZINC02782723 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.3938 6.3602 -6.2930 C 0 0 0 0 0 0 -6.3025 5.4552 -6.3707 O 0 0 0 0 0 0 -5.7576 4.9822 -5.1968 C 0 0 0 0 0 0 -4.7005 4.0612 -5.3191 C 0 0 0 0 0 0 -4.0664 3.5256 -4.1798 C 0 0 0 0 0 0 -4.5224 3.9024 -2.8975 C 0 0 0 0 0 0 -5.5768 4.8212 -2.7454 C 0 0 0 0 0 0 -6.1906 5.3638 -3.9021 C 0 0 0 0 0 0 -5.9391 5.1293 -1.4522 O 0 0 0 0 0 0 -7.0243 6.0237 -1.2519 C 0 0 0 0 0 0 -2.9509 2.5380 -4.3451 C 0 0 0 0 0 0 -2.8956 1.7840 -5.3144 O 0 0 0 0 0 0 -1.9874 2.5923 -3.4201 N 0 0 0 0 0 0 -0.8286 1.8081 -3.5782 N 0 0 0 0 0 0 -0.0319 1.3185 -2.6043 C 0 0 0 0 0 0 1.4041 0.5724 -2.9647 S 0 0 0 0 0 0 -0.5537 1.5151 -1.3672 N 0 0 0 0 0 0 0.0997 1.1098 -0.1242 C 0 0 0 0 0 0 -0.7544 1.4873 1.0931 C 0 0 0 0 0 0 -0.0946 1.0781 2.3946 C 0 0 0 0 0 0 -0.3360 -0.2005 2.9400 C 0 0 0 0 0 0 0.2807 -0.5822 4.1474 C 0 0 0 0 0 0 1.1412 0.3120 4.8130 C 0 0 0 0 0 0 1.3860 1.5881 4.2701 C 0 0 0 0 0 0 0.7699 1.9709 3.0628 C 0 0 0 0 0 0 -7.1102 7.2843 -5.7877 H 0 0 0 0 0 0 -7.7155 6.6221 -7.3010 H 0 0 0 0 0 0 -8.2471 5.9133 -5.7809 H 0 0 0 0 0 0 -4.3723 3.7632 -6.3057 H 0 0 0 0 0 0 -4.0779 3.4819 -2.0078 H 0 0 0 0 0 0 -6.9973 6.0696 -3.7971 H 0 0 0 0 0 0 -7.1951 6.1483 -0.1827 H 0 0 0 0 0 0 -6.8107 7.0092 -1.6679 H 0 0 0 0 0 0 -7.9459 5.6374 -1.6895 H 0 0 0 0 0 0 -1.8949 3.3107 -2.7195 H 0 0 0 0 0 0 -0.6416 1.6314 -4.5597 H 0 0 0 0 0 0 -1.4870 1.8847 -1.3030 H 0 0 0 0 0 0 0.2710 0.0319 -0.1371 H 0 0 0 0 0 0 1.0787 1.5871 -0.0536 H 0 0 0 0 0 0 -0.9330 2.5632 1.1117 H 0 0 0 0 0 0 -1.7340 1.0111 1.0304 H 0 0 0 0 0 0 -0.9910 -0.8954 2.4342 H 0 0 0 0 0 0 0.0956 -1.5626 4.5619 H 0 0 0 0 0 0 1.6155 0.0180 5.7382 H 0 0 0 0 0 0 2.0489 2.2728 4.7790 H 0 0 0 0 0 0 0.9676 2.9504 2.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02782723 > -19.7093 > 0.000154046 > 1 > ZINC02782723-2688 $$$$ ZINC02782835 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.8155 5.2620 -7.5865 C 0 0 0 0 0 0 -6.2556 5.6097 -6.2822 O 0 0 0 0 0 0 -5.6585 4.9956 -5.2005 C 0 0 0 0 0 0 -4.6196 4.0412 -5.3142 C 0 0 0 0 0 0 -4.0401 3.4643 -4.1656 C 0 0 0 0 0 0 -4.5264 3.8185 -2.8874 C 0 0 0 0 0 0 -5.5670 4.7683 -2.7511 C 0 0 0 0 0 0 -6.1209 5.3512 -3.9126 C 0 0 0 0 0 0 -7.1144 6.2858 -3.7772 O 0 0 0 0 0 0 -8.4146 5.7495 -3.9524 C 0 0 0 0 0 0 -6.0910 5.1641 -1.5376 O 0 0 0 0 0 0 -5.5923 4.5671 -0.3508 C 0 0 0 0 0 0 -2.9446 2.4530 -4.3221 C 0 0 0 0 0 0 -2.9063 1.6930 -5.2872 O 0 0 0 0 0 0 -1.9794 2.4941 -3.3982 N 0 0 0 0 0 0 -0.8347 1.6895 -3.5592 N 0 0 0 0 0 0 -0.0256 1.2113 -2.5900 C 0 0 0 0 0 0 1.3921 0.4373 -2.9616 S 0 0 0 0 0 0 -0.5198 1.4432 -1.3478 N 0 0 0 0 0 0 0.1537 1.0585 -0.1089 C 0 0 0 0 0 0 -0.6712 1.4752 1.1157 C 0 0 0 0 0 0 0.0085 1.0880 2.4135 C 0 0 0 0 0 0 -0.2345 -0.1763 2.9908 C 0 0 0 0 0 0 0.4003 -0.5374 4.1952 C 0 0 0 0 0 0 1.2804 0.3630 4.8259 C 0 0 0 0 0 0 1.5270 1.6246 4.2509 C 0 0 0 0 0 0 0.8929 1.9869 3.0466 C 0 0 0 0 0 0 -4.7621 5.5059 -7.7304 H 0 0 0 0 0 0 -5.9743 4.2025 -7.7921 H 0 0 0 0 0 0 -6.3874 5.8288 -8.3210 H 0 0 0 0 0 0 -4.2430 3.7374 -6.2799 H 0 0 0 0 0 0 -4.1016 3.3448 -2.0170 H 0 0 0 0 0 0 -8.5529 5.3508 -4.9581 H 0 0 0 0 0 0 -8.6121 4.9548 -3.2315 H 0 0 0 0 0 0 -9.1558 6.5334 -3.7987 H 0 0 0 0 0 0 -5.7527 3.4882 -0.3490 H 0 0 0 0 0 0 -4.5311 4.7782 -0.2138 H 0 0 0 0 0 0 -6.1229 4.9796 0.5074 H 0 0 0 0 0 0 -1.8628 3.2243 -2.7135 H 0 0 0 0 0 0 -0.6657 1.4912 -4.5400 H 0 0 0 0 0 0 -1.4461 1.8268 -1.2734 H 0 0 0 0 0 0 0.3117 -0.0216 -0.0997 H 0 0 0 0 0 0 1.1399 1.5247 -0.0689 H 0 0 0 0 0 0 -0.8354 2.5535 1.1125 H 0 0 0 0 0 0 -1.6575 1.0102 1.0836 H 0 0 0 0 0 0 -0.9044 -0.8761 2.5122 H 0 0 0 0 0 0 0.2141 -1.5068 4.6343 H 0 0 0 0 0 0 1.7687 0.0847 5.7487 H 0 0 0 0 0 0 2.2052 2.3138 4.7330 H 0 0 0 0 0 0 1.0926 2.9555 2.6113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02782835 > -7.72263 > 0.000109008 > 1 > ZINC02782835-2689 $$$$ ZINC02784094 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.9704 -1.5817 -1.9962 C 0 0 0 0 0 0 1.1021 -0.7080 -0.7457 C 0 0 0 0 0 0 0.0071 0.1895 -0.6868 O 0 0 0 0 0 0 -0.0783 1.0622 0.3361 C 0 0 0 0 0 0 0.7487 1.1233 1.2473 O 0 0 0 0 0 0 -1.2800 1.9433 0.2519 C 0 0 0 0 0 0 -2.2263 1.8229 -0.7942 C 0 0 0 0 0 0 -3.3488 2.6728 -0.8466 C 0 0 0 0 0 0 -3.5359 3.6676 0.1340 C 0 0 0 0 0 0 -2.6069 3.7791 1.1921 C 0 0 0 0 0 0 -1.4857 2.9282 1.2443 C 0 0 0 0 0 0 -4.7091 4.4645 0.0679 N 0 0 0 0 0 0 -4.8379 5.8113 0.2101 C 0 0 0 0 0 0 -3.6359 6.9478 0.3441 S 0 0 0 0 0 0 -6.1342 6.1893 0.1917 N 0 0 0 0 0 0 -7.2669 5.3555 0.2761 N 0 0 0 0 0 0 -8.4341 5.7802 -0.2175 C 0 0 0 0 0 0 -8.5500 6.8494 -0.8137 O 0 0 0 0 0 0 -9.6236 4.9157 0.0862 C 0 0 0 0 0 0 -9.5072 3.5066 0.1601 C 0 0 0 0 0 0 -10.6384 2.7124 0.4347 C 0 0 0 0 0 0 -11.8948 3.3171 0.6281 C 0 0 0 0 0 0 -12.0226 4.7160 0.5391 C 0 0 0 0 0 0 -10.8923 5.5106 0.2642 C 0 0 0 0 0 0 0.0460 -2.1593 -1.9754 H 0 0 0 0 0 0 0.9676 -0.9731 -2.9007 H 0 0 0 0 0 0 1.8017 -2.2831 -2.0677 H 0 0 0 0 0 0 2.0384 -0.1485 -0.7742 H 0 0 0 0 0 0 1.1189 -1.3313 0.1496 H 0 0 0 0 0 0 -2.1016 1.0792 -1.5681 H 0 0 0 0 0 0 -4.0556 2.5620 -1.6560 H 0 0 0 0 0 0 -2.7430 4.5185 1.9683 H 0 0 0 0 0 0 -0.7789 3.0377 2.0552 H 0 0 0 0 0 0 -5.5294 3.9917 -0.2720 H 0 0 0 0 0 0 -6.4055 7.1664 0.1585 H 0 0 0 0 0 0 -7.1570 4.5935 0.9273 H 0 0 0 0 0 0 -8.5580 3.0187 -0.0045 H 0 0 0 0 0 0 -10.5458 1.6371 0.4905 H 0 0 0 0 0 0 -12.7630 2.7079 0.8358 H 0 0 0 0 0 0 -12.9884 5.1810 0.6772 H 0 0 0 0 0 0 -10.9995 6.5843 0.1894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02784094 > -4.83999 > 8.874e-05 > 1 > ZINC02784094-2690 $$$$ ZINC02786274 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.9379 -8.4219 -0.2586 C 0 0 0 0 0 0 -7.3076 -8.7373 -0.1875 C 0 0 0 0 0 0 -8.2547 -7.7067 -0.0412 C 0 0 0 0 0 0 -7.8348 -6.3652 0.0338 C 0 0 0 0 0 0 -6.4635 -6.0343 -0.0362 C 0 0 0 0 0 0 -5.5154 -7.0798 -0.1836 C 0 0 0 0 0 0 -6.1362 -4.6966 0.0448 O 0 0 0 0 0 0 -4.7902 -4.3443 -0.0202 C 0 0 0 0 0 0 -4.6853 -2.9016 0.0783 N 0 0 0 0 0 0 -5.6853 -1.9550 0.1782 C 0 0 0 0 0 0 -5.0810 -0.7312 0.2375 C 0 0 0 0 0 0 -3.6902 -1.0295 0.1645 C 0 0 0 0 0 0 -3.4599 -2.3360 0.0723 N 0 0 0 0 0 0 -2.6581 0.0619 0.1963 C 0 0 0 0 0 0 -2.9797 1.2455 0.3114 O 0 0 0 0 0 0 -1.4066 -0.4119 0.1080 N 0 0 0 0 0 0 -0.2139 0.2449 0.0795 C 0 0 0 0 0 0 1.0395 -0.3327 0.1964 C 0 0 0 0 0 0 2.1167 0.6153 0.0612 C 0 0 0 0 0 0 1.6657 1.8982 -0.1097 C 0 0 0 0 0 0 -0.0659 1.9801 -0.1295 S 0 0 0 0 0 0 2.5132 3.1151 -0.2880 C 0 0 0 0 0 0 3.9851 2.8468 0.0679 C 0 0 0 0 0 0 4.4515 1.4797 -0.4661 C 0 0 0 0 0 0 3.5982 0.3188 0.0858 C 0 0 0 0 0 0 1.2248 -1.8049 0.4067 C 0 0 0 0 0 0 0.5207 -2.6590 -0.1203 O 0 0 0 0 0 0 2.1573 -2.1456 1.2874 N 0 0 0 0 0 0 -8.7606 -5.3864 0.1746 F 0 0 0 0 0 0 -5.2083 -9.2114 -0.3713 H 0 0 0 0 0 0 -7.6323 -9.7663 -0.2451 H 0 0 0 0 0 0 -9.3078 -7.9382 0.0141 H 0 0 0 0 0 0 -4.4564 -6.8810 -0.2424 H 0 0 0 0 0 0 -4.3529 -4.6467 -0.9731 H 0 0 0 0 0 0 -4.2329 -4.7792 0.8110 H 0 0 0 0 0 0 -6.7302 -2.2319 0.1971 H 0 0 0 0 0 0 -5.5472 0.2397 0.3185 H 0 0 0 0 0 0 -1.3781 -1.4246 0.0453 H 0 0 0 0 0 0 2.4451 3.4369 -1.3279 H 0 0 0 0 0 0 2.1248 3.9380 0.3133 H 0 0 0 0 0 0 4.6171 3.6516 -0.3092 H 0 0 0 0 0 0 4.0953 2.8515 1.1531 H 0 0 0 0 0 0 4.3725 1.4906 -1.5542 H 0 0 0 0 0 0 5.5048 1.3145 -0.2375 H 0 0 0 0 0 0 3.9097 0.1236 1.1119 H 0 0 0 0 0 0 3.8209 -0.5859 -0.4815 H 0 0 0 0 0 0 2.6660 -1.4259 1.7721 H 0 0 0 0 0 0 2.2812 -3.1237 1.4910 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02786274 > 11.5409 > 8.88482e-05 > 1 > ZINC02786274-2691 $$$$ ZINC02787752 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.3279 -2.2083 5.9489 C 0 0 0 0 0 0 4.5232 -1.4023 5.0481 N 0 0 0 0 0 0 3.1970 -0.9924 5.1230 C 0 0 0 0 0 0 2.9561 -0.2205 4.0179 C 0 0 0 0 0 0 4.1849 -0.2109 3.2985 C 0 0 0 0 0 0 5.1127 -0.9254 3.9243 N 0 0 0 0 0 0 1.7344 0.4239 3.6811 N 0 0 0 0 0 0 1.4785 1.1858 2.6089 C 0 0 0 0 0 0 2.2832 1.3861 1.7003 O 0 0 0 0 0 0 0.0803 1.7443 2.5624 C 0 0 0 0 0 0 -0.4865 2.2728 3.7483 C 0 0 0 0 0 0 -1.7827 2.8196 3.7491 C 0 0 0 0 0 0 -2.5280 2.8532 2.5588 C 0 0 0 0 0 0 -1.9757 2.3412 1.3709 C 0 0 0 0 0 0 -0.6769 1.7816 1.3560 C 0 0 0 0 0 0 -0.1200 1.2409 0.0405 C 0 0 0 0 0 0 -1.1148 1.0909 -0.9651 O 0 0 0 0 0 0 -0.7304 0.6266 -2.2051 C 0 0 0 0 0 0 0.6044 0.2898 -2.5481 C 0 0 0 0 0 0 0.9109 -0.1785 -3.8409 C 0 0 0 0 0 0 -0.1064 -0.3154 -4.8022 C 0 0 0 0 0 0 -1.4319 0.0162 -4.4722 C 0 0 0 0 0 0 -1.7412 0.4844 -3.1816 C 0 0 0 0 0 0 -3.0238 0.7997 -2.8797 F 0 0 0 0 0 0 0.1917 -0.7662 -6.0430 F 0 0 0 0 0 0 2.1989 -1.3063 6.1885 C 0 0 0 0 0 0 1.1321 -0.7021 6.2659 O 0 0 0 0 0 0 2.4577 -2.2973 7.0350 N 0 0 0 0 0 0 5.2432 -1.8279 6.9671 H 0 0 0 0 0 0 5.0014 -3.2473 5.9086 H 0 0 0 0 0 0 6.3787 -2.1662 5.6568 H 0 0 0 0 0 0 4.4408 0.2749 2.3676 H 0 0 0 0 0 0 0.9751 0.3083 4.3408 H 0 0 0 0 0 0 0.0762 2.2748 4.6714 H 0 0 0 0 0 0 -2.2024 3.2198 4.6610 H 0 0 0 0 0 0 -3.5223 3.2760 2.5526 H 0 0 0 0 0 0 -2.5627 2.3817 0.4642 H 0 0 0 0 0 0 0.3387 0.2678 0.2230 H 0 0 0 0 0 0 0.6505 1.9309 -0.3072 H 0 0 0 0 0 0 1.4129 0.3823 -1.8388 H 0 0 0 0 0 0 1.9283 -0.4336 -4.0991 H 0 0 0 0 0 0 -2.2141 -0.0877 -5.2082 H 0 0 0 0 0 0 3.3070 -2.8294 6.9533 H 0 0 0 0 0 0 1.7629 -2.5103 7.7328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02787752 > 10.9245 > 6.15231e-05 > 1 > ZINC02787752-2692 $$$$ ZINC02787928 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.0580 -2.3298 3.6779 C 0 0 0 0 0 0 4.7404 -1.7999 3.9517 N 0 0 0 0 0 0 4.0112 -0.8859 3.2170 C 0 0 0 0 0 0 2.8347 -0.7156 3.8921 C 0 0 0 0 0 0 2.9243 -1.5627 5.0373 C 0 0 0 0 0 0 4.0824 -2.2156 5.0600 N 0 0 0 0 0 0 1.8372 -1.6794 6.0707 C 0 0 0 0 0 0 0.7901 -1.0368 6.0258 O 0 0 0 0 0 0 2.1132 -2.5418 7.0383 N 0 0 0 0 0 0 1.7362 0.1200 3.5503 N 0 0 0 0 0 0 1.6314 0.9649 2.5151 C 0 0 0 0 0 0 2.4931 1.0934 1.6450 O 0 0 0 0 0 0 0.3313 1.7237 2.4583 C 0 0 0 0 0 0 -0.2014 2.2610 3.6561 C 0 0 0 0 0 0 -1.4039 2.9911 3.6496 C 0 0 0 0 0 0 -2.0871 3.2020 2.4406 C 0 0 0 0 0 0 -1.5667 2.6833 1.2414 C 0 0 0 0 0 0 -0.3629 1.9407 1.2329 C 0 0 0 0 0 0 0.1621 1.3993 -0.0952 C 0 0 0 0 0 0 -0.7996 1.4629 -1.1414 O 0 0 0 0 0 0 -0.4376 1.0188 -2.3953 C 0 0 0 0 0 0 0.8435 0.4995 -2.7143 C 0 0 0 0 0 0 1.1304 0.0666 -4.0239 C 0 0 0 0 0 0 0.1468 0.1466 -5.0258 C 0 0 0 0 0 0 -1.1254 0.6601 -4.7197 C 0 0 0 0 0 0 -1.4150 1.0935 -3.4125 C 0 0 0 0 0 0 -2.6459 1.5864 -3.1341 F 0 0 0 0 0 0 0.4262 -0.2707 -6.2825 F 0 0 0 0 0 0 6.0025 -3.4126 3.5637 H 0 0 0 0 0 0 6.4551 -1.8956 2.7601 H 0 0 0 0 0 0 6.7293 -2.0908 4.5031 H 0 0 0 0 0 0 4.3865 -0.4503 2.3015 H 0 0 0 0 0 0 3.0089 -3.0054 6.9641 H 0 0 0 0 0 0 1.4604 -2.7037 7.7842 H 0 0 0 0 0 0 0.9423 0.0801 4.1791 H 0 0 0 0 0 0 0.3163 2.1267 4.5956 H 0 0 0 0 0 0 -1.7986 3.3946 4.5711 H 0 0 0 0 0 0 -3.0092 3.7652 2.4293 H 0 0 0 0 0 0 -2.1048 2.8610 0.3210 H 0 0 0 0 0 0 0.4607 0.3586 0.0402 H 0 0 0 0 0 0 1.0418 1.9825 -0.3722 H 0 0 0 0 0 0 1.6247 0.4231 -1.9734 H 0 0 0 0 0 0 2.1069 -0.3279 -4.2640 H 0 0 0 0 0 0 -1.8817 0.7229 -5.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02787928 > -2.21692 > 9.93425e-05 > 1 > ZINC02787928-2693 $$$$ ZINC02787936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6412 2.0488 1.4688 C 0 0 0 0 0 0 -1.0333 2.5451 0.1505 C 0 0 0 0 0 0 0.0692 1.7004 -0.2804 N 0 0 0 0 0 0 1.4393 1.7883 -0.0608 C 0 0 0 0 0 0 2.0184 0.7451 -0.7319 C 0 0 0 0 0 0 0.9331 0.0383 -1.3234 C 0 0 0 0 0 0 -0.2276 0.6163 -1.0389 N 0 0 0 0 0 0 3.4070 0.4491 -0.8066 N 0 0 0 0 0 0 3.9931 -0.5717 -1.4468 C 0 0 0 0 0 0 3.3764 -1.4662 -2.0236 O 0 0 0 0 0 0 5.4965 -0.5821 -1.3545 C 0 0 0 0 0 0 6.2019 0.6351 -1.5207 C 0 0 0 0 0 0 7.6068 0.6712 -1.4587 C 0 0 0 0 0 0 8.3275 -0.5141 -1.2377 C 0 0 0 0 0 0 7.6424 -1.7323 -1.0802 C 0 0 0 0 0 0 6.2300 -1.7834 -1.1326 C 0 0 0 0 0 0 5.5320 -3.1307 -0.9587 C 0 0 0 0 0 0 6.3942 -4.1430 -0.4534 O 0 0 0 0 0 0 5.8828 -5.4101 -0.2700 C 0 0 0 0 0 0 4.5426 -5.7749 -0.5594 C 0 0 0 0 0 0 4.1012 -7.0950 -0.3419 C 0 0 0 0 0 0 4.9878 -8.0620 0.1645 C 0 0 0 0 0 0 6.3177 -7.7104 0.4539 C 0 0 0 0 0 0 6.7617 -6.3926 0.2376 C 0 0 0 0 0 0 8.0466 -6.0701 0.5217 F 0 0 0 0 0 0 4.5601 -9.3289 0.3729 F 0 0 0 0 0 0 2.1764 2.8077 0.7417 C 0 0 0 0 0 0 3.3856 2.9771 0.6077 O 0 0 0 0 0 0 1.5129 3.4895 1.6690 N 0 0 0 0 0 0 -2.0357 1.0384 1.3502 H 0 0 0 0 0 0 -0.9083 2.0210 2.2743 H 0 0 0 0 0 0 -2.4663 2.6883 1.7830 H 0 0 0 0 0 0 -0.6983 3.5791 0.2239 H 0 0 0 0 0 0 -1.7976 2.5375 -0.6290 H 0 0 0 0 0 0 0.9360 -0.8514 -1.9369 H 0 0 0 0 0 0 4.0259 1.0999 -0.3395 H 0 0 0 0 0 0 5.6687 1.5562 -1.7110 H 0 0 0 0 0 0 8.1319 1.6069 -1.5880 H 0 0 0 0 0 0 9.4069 -0.4930 -1.1935 H 0 0 0 0 0 0 8.2152 -2.6344 -0.9172 H 0 0 0 0 0 0 4.6959 -3.0105 -0.2680 H 0 0 0 0 0 0 5.1412 -3.4349 -1.9311 H 0 0 0 0 0 0 3.8323 -5.0621 -0.9502 H 0 0 0 0 0 0 3.0803 -7.3697 -0.5638 H 0 0 0 0 0 0 7.0000 -8.4507 0.8422 H 0 0 0 0 0 0 0.5345 3.3115 1.8253 H 0 0 0 0 0 0 2.0291 4.1513 2.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02787936 > 10.6158 > 3.71076e-05 > 1 > ZINC02787936-2694 $$$$ ZINC02788454 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.1277 -1.9826 4.4254 C 0 0 0 0 0 0 6.0496 -2.4468 3.4377 C 0 0 0 0 0 0 4.7514 -1.8867 3.7576 N 0 0 0 0 0 0 4.0191 -0.9592 3.0429 C 0 0 0 0 0 0 2.8678 -0.7611 3.7527 C 0 0 0 0 0 0 2.9727 -1.6084 4.8963 C 0 0 0 0 0 0 4.1147 -2.2886 4.8848 N 0 0 0 0 0 0 1.9155 -1.6985 5.9627 C 0 0 0 0 0 0 0.8820 -1.0330 5.9481 O 0 0 0 0 0 0 2.2023 -2.5645 6.9240 N 0 0 0 0 0 0 1.7790 0.0991 3.4427 N 0 0 0 0 0 0 1.6623 0.9442 2.4088 C 0 0 0 0 0 0 2.4994 1.0503 1.5122 O 0 0 0 0 0 0 0.3793 1.7334 2.3901 C 0 0 0 0 0 0 -0.1034 2.2854 3.6023 C 0 0 0 0 0 0 -1.2880 3.0437 3.6309 C 0 0 0 0 0 0 -2.0030 3.2684 2.4429 C 0 0 0 0 0 0 -1.5322 2.7352 1.2296 C 0 0 0 0 0 0 -0.3471 1.9644 1.1861 C 0 0 0 0 0 0 0.1238 1.4082 -0.1561 C 0 0 0 0 0 0 -0.8680 1.4924 -1.1723 O 0 0 0 0 0 0 -0.5554 1.0375 -2.4356 C 0 0 0 0 0 0 0.7028 0.4877 -2.7926 C 0 0 0 0 0 0 0.9389 0.0456 -4.1092 C 0 0 0 0 0 0 -0.0731 0.1466 -5.0805 C 0 0 0 0 0 0 -1.3229 0.6904 -4.7367 C 0 0 0 0 0 0 -1.5617 1.1330 -3.4224 C 0 0 0 0 0 0 -2.7717 1.6551 -3.1075 F 0 0 0 0 0 0 0.1575 -0.2795 -6.3442 F 0 0 0 0 0 0 7.2178 -0.8961 4.4262 H 0 0 0 0 0 0 6.8910 -2.2983 5.4420 H 0 0 0 0 0 0 8.1003 -2.3999 4.1656 H 0 0 0 0 0 0 5.9687 -3.5345 3.4458 H 0 0 0 0 0 0 6.3179 -2.1557 2.4215 H 0 0 0 0 0 0 4.3771 -0.5336 2.1161 H 0 0 0 0 0 0 3.0851 -3.0476 6.8233 H 0 0 0 0 0 0 1.5697 -2.7103 7.6903 H 0 0 0 0 0 0 1.0041 0.0790 4.0956 H 0 0 0 0 0 0 0.4398 2.1408 4.5257 H 0 0 0 0 0 0 -1.6445 3.4583 4.5631 H 0 0 0 0 0 0 -2.9115 3.8532 2.4585 H 0 0 0 0 0 0 -2.0941 2.9238 0.3258 H 0 0 0 0 0 0 0.4019 0.3610 -0.0272 H 0 0 0 0 0 0 1.0080 1.9699 -0.4616 H 0 0 0 0 0 0 1.5045 0.3945 -2.0759 H 0 0 0 0 0 0 1.8980 -0.3721 -4.3784 H 0 0 0 0 0 0 -2.1009 0.7693 -5.4803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC02788454 > -1.0635 > 7.29829e-05 > 1 > ZINC02788454-2695 $$$$ ZINC02788659 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.0621 0.9475 1.7952 C 0 0 0 0 0 0 -4.2663 2.2391 2.0125 C 0 0 0 0 0 0 -2.9664 2.1599 1.3531 N 0 0 0 0 0 0 -2.0537 3.1648 1.3269 C 0 0 0 0 0 0 -2.2019 4.6541 2.0405 S 0 0 0 0 0 0 -0.9464 2.8293 0.6296 N 0 0 0 0 0 0 -0.7290 1.6346 -0.0851 N 0 0 0 0 0 0 0.3871 0.9227 0.0972 C 0 0 0 0 0 0 1.3137 1.3088 0.8064 O 0 0 0 0 0 0 0.4108 -0.3854 -0.6420 C 0 0 0 0 0 0 -0.7566 -1.1769 -0.6246 C 0 0 0 0 0 0 -0.7694 -2.4333 -1.2501 C 0 0 0 0 0 0 0.3085 -2.8896 -1.9162 N 0 0 0 0 0 0 1.4373 -2.1568 -1.9558 C 0 0 0 0 0 0 1.5503 -0.8844 -1.3311 C 0 0 0 0 0 0 2.7726 -0.1696 -1.4310 C 0 0 0 0 0 0 3.8656 -0.7081 -2.1342 C 0 0 0 0 0 0 3.7530 -1.9653 -2.7490 C 0 0 0 0 0 0 2.5433 -2.6754 -2.6563 C 0 0 0 0 0 0 -1.9646 -3.3143 -1.2524 C 0 0 0 0 0 0 -2.2964 -4.0076 -2.4408 C 0 0 0 0 0 0 -3.4249 -4.8428 -2.5165 C 0 0 0 0 0 0 -4.2496 -4.9985 -1.3919 C 0 0 0 0 0 0 -3.9407 -4.3225 -0.1985 C 0 0 0 0 0 0 -2.8021 -3.4791 -0.1114 C 0 0 0 0 0 0 -2.4650 -2.8090 1.0492 O 0 0 0 0 0 0 -3.2317 -3.0215 2.2251 C 0 0 0 0 0 0 -2.5964 -2.2079 3.3543 C 0 0 0 0 0 0 -5.2437 0.7645 0.7356 H 0 0 0 0 0 0 -4.5409 0.0826 2.2058 H 0 0 0 0 0 0 -6.0328 1.0094 2.2882 H 0 0 0 0 0 0 -4.1229 2.4149 3.0802 H 0 0 0 0 0 0 -4.8258 3.0904 1.6203 H 0 0 0 0 0 0 -2.7026 1.2749 0.9547 H 0 0 0 0 0 0 -0.1198 3.4153 0.6355 H 0 0 0 0 0 0 -1.4740 1.3988 -0.7220 H 0 0 0 0 0 0 -1.6386 -0.8584 -0.0909 H 0 0 0 0 0 0 2.9037 0.7982 -0.9712 H 0 0 0 0 0 0 4.7939 -0.1556 -2.1979 H 0 0 0 0 0 0 4.5903 -2.3848 -3.2884 H 0 0 0 0 0 0 2.4489 -3.6425 -3.1250 H 0 0 0 0 0 0 -1.6668 -3.8938 -3.3116 H 0 0 0 0 0 0 -3.6534 -5.3626 -3.4359 H 0 0 0 0 0 0 -5.1176 -5.6401 -1.4425 H 0 0 0 0 0 0 -4.5995 -4.4745 0.6421 H 0 0 0 0 0 0 -4.2622 -2.6968 2.0730 H 0 0 0 0 0 0 -3.2381 -4.0791 2.4937 H 0 0 0 0 0 0 -1.5704 -2.5298 3.5349 H 0 0 0 0 0 0 -2.5733 -1.1457 3.1111 H 0 0 0 0 0 0 -3.1528 -2.3278 4.2839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02788659 > -36.6043 > 0.000128092 > 1 > ZINC02788659-2696 $$$$ ZINC02792281 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.6120 5.6837 4.2674 C 0 0 0 0 0 0 -2.4347 5.3109 3.4194 C 0 0 0 0 0 0 -1.0687 5.1989 3.7977 C 0 0 0 0 0 0 -0.4262 4.8322 2.6485 C 0 0 0 0 0 0 -1.3943 4.7368 1.6621 N 0 0 0 0 0 0 -2.6207 5.0394 2.1402 N 0 0 0 0 0 0 -1.2530 4.3922 0.2563 C 0 0 0 0 0 0 -0.7430 3.0017 0.0573 C 0 0 0 0 0 0 -1.3136 1.7632 0.1506 C 0 0 0 0 0 0 -0.2753 0.8250 -0.1092 C 0 0 0 0 0 0 0.8573 1.5539 -0.3442 C 0 0 0 0 0 0 0.5754 2.8876 -0.2654 O 0 0 0 0 0 0 2.2416 1.1295 -0.6171 C 0 0 0 0 0 0 2.5707 -0.0555 -0.5927 O 0 0 0 0 0 0 3.0979 2.1277 -0.8686 N 0 0 0 0 0 0 4.4877 1.9586 -0.6463 N 0 0 0 0 0 0 4.9408 2.4384 0.5357 C 0 0 0 0 0 0 4.2237 3.0507 1.3355 O 0 0 0 0 0 0 6.3956 2.1928 0.8196 C 0 0 0 0 0 0 6.9833 2.5881 2.0404 C 0 0 0 0 0 0 8.3497 2.3410 2.2755 C 0 0 0 0 0 0 9.1275 1.7003 1.2918 C 0 0 0 0 0 0 8.5426 1.3062 0.0725 C 0 0 0 0 0 0 7.1757 1.5482 -0.1732 C 0 0 0 0 0 0 6.6217 1.1507 -1.4004 N 0 0 0 0 0 0 5.3555 1.3632 -1.5854 C 0 0 0 0 0 0 4.6479 0.9121 -3.1975 S 0 0 0 0 0 0 1.0239 4.5615 2.4087 C 0 0 0 0 0 0 -4.0994 6.5805 3.8851 H 0 0 0 0 0 0 -4.3508 4.8825 4.2817 H 0 0 0 0 0 0 -3.3119 5.8795 5.2965 H 0 0 0 0 0 0 -0.6276 5.3621 4.7694 H 0 0 0 0 0 0 -0.5810 5.1152 -0.2057 H 0 0 0 0 0 0 -2.2180 4.5047 -0.2397 H 0 0 0 0 0 0 -2.3462 1.5616 0.3986 H 0 0 0 0 0 0 -0.3336 -0.2542 -0.1069 H 0 0 0 0 0 0 2.8202 3.0831 -0.7023 H 0 0 0 0 0 0 6.3862 3.0782 2.7968 H 0 0 0 0 0 0 8.8003 2.6416 3.2106 H 0 0 0 0 0 0 10.1755 1.5097 1.4721 H 0 0 0 0 0 0 9.1483 0.8155 -0.6761 H 0 0 0 0 0 0 5.7709 0.3999 -3.7068 H 0 0 0 0 0 0 1.3673 5.0309 1.4874 H 0 0 0 0 0 0 1.6332 4.9482 3.2253 H 0 0 0 0 0 0 1.2108 3.4899 2.3346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02792281 > -21.6907 > 9.06838e-05 > 1 > ZINC02792281-2697 $$$$ ZINC02793918 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.6525 -12.4428 3.1033 C 0 0 0 0 0 0 -4.1952 -11.0307 3.3056 C 0 0 0 0 0 0 -4.9785 -9.8460 3.3797 C 0 0 0 0 0 0 -4.0646 -8.8473 3.5685 C 0 0 0 0 0 0 -2.8176 -9.4458 3.6005 N 0 0 0 0 0 0 -2.9048 -10.7839 3.4406 N 0 0 0 0 0 0 -1.5079 -8.8380 3.7786 C 0 0 0 0 0 0 -1.0955 -8.0274 2.5605 C 0 0 0 0 0 0 -0.8895 -8.6708 1.3232 C 0 0 0 0 0 0 -0.4932 -7.9272 0.1960 C 0 0 0 0 0 0 -0.3117 -6.5342 0.2977 C 0 0 0 0 0 0 -0.5371 -5.8743 1.5289 C 0 0 0 0 0 0 -0.9103 -6.6320 2.6602 C 0 0 0 0 0 0 -0.3453 -4.3922 1.6585 C 0 0 0 0 0 0 0.0576 -3.8874 2.7054 O 0 0 0 0 0 0 -0.7191 -3.6704 0.5933 N 0 0 0 0 0 0 -0.3149 -2.3182 0.4535 N 0 0 0 0 0 0 0.7624 -2.1178 -0.3406 C 0 0 0 0 0 0 1.3123 -3.0253 -0.9735 O 0 0 0 0 0 0 1.2503 -0.6991 -0.4252 C 0 0 0 0 0 0 2.3984 -0.3600 -1.1728 C 0 0 0 0 0 0 2.8300 0.9794 -1.2300 C 0 0 0 0 0 0 2.1149 1.9783 -0.5416 C 0 0 0 0 0 0 0.9683 1.6416 0.2041 C 0 0 0 0 0 0 0.5277 0.3040 0.2686 C 0 0 0 0 0 0 -0.6221 -0.0011 1.0140 N 0 0 0 0 0 0 -0.9862 -1.2445 1.0750 C 0 0 0 0 0 0 -2.5102 -1.6355 1.9852 S 0 0 0 0 0 0 -4.2644 -7.3754 3.7168 C 0 0 0 0 0 0 -4.3574 -13.0718 3.9431 H 0 0 0 0 0 0 -5.7366 -12.4980 3.0092 H 0 0 0 0 0 0 -4.2164 -12.8675 2.1992 H 0 0 0 0 0 0 -6.0506 -9.7466 3.3026 H 0 0 0 0 0 0 -0.7669 -9.6183 3.9590 H 0 0 0 0 0 0 -1.5314 -8.2143 4.6723 H 0 0 0 0 0 0 -1.0326 -9.7401 1.2438 H 0 0 0 0 0 0 -0.3220 -8.4296 -0.7453 H 0 0 0 0 0 0 0.0170 -5.9854 -0.5735 H 0 0 0 0 0 0 -1.0578 -6.1322 3.6078 H 0 0 0 0 0 0 -0.9339 -4.0850 -0.2990 H 0 0 0 0 0 0 2.9490 -1.1270 -1.6998 H 0 0 0 0 0 0 3.7101 1.2395 -1.8007 H 0 0 0 0 0 0 2.4463 3.0056 -0.5844 H 0 0 0 0 0 0 0.4265 2.4157 0.7287 H 0 0 0 0 0 0 -2.7594 -0.3861 2.3855 H 0 0 0 0 0 0 -3.8843 -6.8460 2.8431 H 0 0 0 0 0 0 -5.3221 -7.1347 3.8212 H 0 0 0 0 0 0 -3.7462 -6.9965 4.5975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02793918 > -21.7636 > 8.29123e-05 > 1 > ZINC02793918-2698 $$$$ ZINC02794279 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7043 -4.3588 0.7663 C 0 0 0 0 0 0 -1.9142 -2.8587 0.7673 C 0 0 0 0 0 0 -2.5089 -2.2290 1.8790 C 0 0 0 0 0 0 -2.7111 -0.8351 1.8771 C 0 0 0 0 0 0 -2.3125 -0.0544 0.7704 C 0 0 0 0 0 0 -1.7339 -0.6946 -0.3512 C 0 0 0 0 0 0 -1.5324 -2.0889 -0.3498 C 0 0 0 0 0 0 -2.5445 1.4287 0.7828 C 0 0 0 0 0 0 -3.5064 1.9135 1.3777 O 0 0 0 0 0 0 -1.5787 2.1515 0.1911 N 0 0 0 0 0 0 -1.5156 3.5624 0.0345 C 0 0 0 0 0 0 -0.2425 4.1707 -0.0426 C 0 0 0 0 0 0 -0.1140 5.5764 -0.1924 C 0 0 0 0 0 0 -1.2790 6.3628 -0.2760 C 0 0 0 0 0 0 -2.5468 5.7556 -0.2266 C 0 0 0 0 0 0 -2.6736 4.3641 -0.0782 C 0 0 0 0 0 0 -4.0230 6.7565 -0.2982 S 0 0 0 0 0 0 -3.6478 8.0955 -0.7804 O 0 0 0 0 0 0 -5.0629 5.9808 -0.9921 O 0 0 0 0 0 0 -4.4913 6.8964 1.4253 C 0 0 0 0 0 0 -5.2632 5.8788 2.0219 C 0 0 0 0 0 0 -5.6028 5.9708 3.3871 C 0 0 0 0 0 0 -5.1692 7.0748 4.1488 C 0 0 0 0 0 0 -4.3945 8.0883 3.5488 C 0 0 0 0 0 0 -4.0507 7.9994 2.1842 C 0 0 0 0 0 0 -5.5837 7.1846 5.8185 Cl 0 0 0 0 0 0 1.0894 6.2439 -0.2573 O 0 0 0 0 0 0 2.2877 5.4852 -0.1845 C 0 0 0 0 0 0 -2.5844 -4.8608 0.3637 H 0 0 0 0 0 0 -0.8430 -4.6325 0.1563 H 0 0 0 0 0 0 -1.5307 -4.7282 1.7774 H 0 0 0 0 0 0 -2.8184 -2.8110 2.7354 H 0 0 0 0 0 0 -3.1755 -0.3607 2.7308 H 0 0 0 0 0 0 -1.4553 -0.1285 -1.2282 H 0 0 0 0 0 0 -1.0927 -2.5669 -1.2138 H 0 0 0 0 0 0 -0.7800 1.6170 -0.1104 H 0 0 0 0 0 0 0.6331 3.5442 0.0322 H 0 0 0 0 0 0 -1.2029 7.4351 -0.3878 H 0 0 0 0 0 0 -3.6660 3.9363 -0.0526 H 0 0 0 0 0 0 -5.5904 5.0347 1.4310 H 0 0 0 0 0 0 -6.1946 5.1947 3.8507 H 0 0 0 0 0 0 -4.0654 8.9328 4.1369 H 0 0 0 0 0 0 -3.4580 8.7721 1.7154 H 0 0 0 0 0 0 2.3592 4.7721 -1.0068 H 0 0 0 0 0 0 3.1430 6.1571 -0.2568 H 0 0 0 0 0 0 2.3664 4.9538 0.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02794279 > 18.0194 > 6.66711e-05 > 1 > ZINC02794279-2699 $$$$ ZINC02794943 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0509 6.0928 -0.0731 C 0 0 0 0 0 0 0.3537 5.5395 1.1165 C 0 0 0 0 0 0 0.3408 4.0801 1.3211 C 0 0 0 0 0 0 1.3610 3.4544 2.0713 C 0 0 0 0 0 0 1.3590 2.0591 2.2513 C 0 0 0 0 0 0 0.3384 1.2735 1.6851 C 0 0 0 0 0 0 -0.6952 1.8820 0.9340 C 0 0 0 0 0 0 -0.6741 3.2814 0.7492 C 0 0 0 0 0 0 -1.7516 1.1591 0.3130 N 0 0 0 0 0 0 -2.1999 -0.0832 0.5630 C 0 0 0 0 0 0 -1.7476 -0.8239 1.4340 O 0 0 0 0 0 0 -3.3368 -0.4940 -0.3159 C 0 0 0 0 0 0 -4.4069 -1.3780 0.2929 C 0 0 0 0 0 0 -3.4301 -1.9573 -0.6997 C 0 0 0 0 0 0 0.6664 6.2730 2.2507 N 0 0 0 0 0 0 0.9694 7.6227 2.1537 N 0 0 2 0 0 0 2.6080 7.9847 2.4978 S 0 0 0 0 0 0 2.7336 9.4478 2.4826 O 0 0 0 0 0 0 2.9595 7.2001 3.6916 O 0 0 0 0 0 0 3.4632 7.3026 1.0774 C 0 0 0 0 0 0 4.2105 6.1143 1.2044 C 0 0 0 0 0 0 4.8537 5.5720 0.0729 C 0 0 0 0 0 0 4.7493 6.2191 -1.1752 C 0 0 0 0 0 0 4.0048 7.4101 -1.2958 C 0 0 0 0 0 0 3.3590 7.9546 -0.1669 C 0 0 0 0 0 0 5.5335 5.5522 -2.5577 Cl 0 0 0 0 0 0 0.0406 7.1628 -0.2189 H 0 0 0 0 0 0 -0.1909 5.4822 -0.9304 H 0 0 0 0 0 0 2.1626 4.0377 2.5004 H 0 0 0 0 0 0 2.1454 1.5853 2.8205 H 0 0 0 0 0 0 0.3761 0.2045 1.8334 H 0 0 0 0 0 0 -1.4556 3.7592 0.1773 H 0 0 0 0 0 0 -2.2712 1.6645 -0.3852 H 0 0 0 0 0 0 -3.6659 0.2266 -1.0624 H 0 0 0 0 0 0 -4.2968 -1.6779 1.3343 H 0 0 0 0 0 0 -5.4316 -1.2114 -0.0319 H 0 0 0 0 0 0 -3.7892 -2.1852 -1.7009 H 0 0 0 0 0 0 -2.6740 -2.6406 -0.3150 H 0 0 0 0 0 0 0.9552 5.7553 3.0754 H 0 0 0 0 0 0 0.3724 8.1957 2.7493 H 0 0 0 0 0 0 4.2815 5.6232 2.1637 H 0 0 0 0 0 0 5.4252 4.6593 0.1594 H 0 0 0 0 0 0 3.9285 7.9023 -2.2544 H 0 0 0 0 0 0 2.7803 8.8636 -0.2445 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02794943 > 1.1994 > 0.0001156 > 1 > 16_R_17_15_40 > 16_R_17_15_40 > ZINC02794943-2700 $$$$ ZINC02794956 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 13.2056 -4.8861 -1.8233 C 0 0 0 0 0 0 12.0763 -4.0208 -2.3442 C 0 0 0 0 0 0 12.2548 -3.2529 -3.5099 C 0 0 0 0 0 0 11.2046 -2.4486 -3.9906 C 0 0 0 0 0 0 9.9519 -2.3774 -3.3366 C 0 0 0 0 0 0 9.8020 -3.1675 -2.1523 C 0 0 0 0 0 0 10.8454 -3.9757 -1.6633 C 0 0 0 0 0 0 8.1968 -2.9669 -1.4660 S 0 0 0 0 0 0 7.7463 -1.8454 -2.7294 C 0 0 0 0 0 0 8.7517 -1.6305 -3.6448 C 0 0 0 0 0 0 8.7144 -0.6157 -5.0136 Cl 0 0 0 0 0 0 6.3641 -1.3205 -2.6781 C 0 0 0 0 0 0 5.7468 -1.0281 -3.7014 O 0 0 0 0 0 0 5.8337 -1.1319 -1.4627 N 0 0 0 0 0 0 4.5629 -0.5817 -1.3147 N 0 0 0 0 0 0 3.8254 -0.6520 -0.1392 C 0 0 0 0 0 0 4.2954 -1.2941 0.9509 C 0 0 0 0 0 0 2.4975 -0.0353 -0.0831 C 0 0 0 0 0 0 1.3757 -0.7574 0.1546 C 0 0 0 0 0 0 0.0904 -0.1084 0.2263 C 0 0 0 0 0 0 0.0128 1.2203 0.0621 C 0 0 0 0 0 0 1.1264 1.9924 -0.1771 O 0 0 0 0 0 0 2.3903 1.4529 -0.2652 C 0 0 0 0 0 0 3.3658 2.1699 -0.4885 O 0 0 0 0 0 0 -1.2713 2.0193 0.1146 C 0 0 0 0 0 0 1.4267 -2.0902 0.3027 O 0 0 0 0 0 0 13.8181 -4.3230 -1.1186 H 0 0 0 0 0 0 12.8195 -5.7697 -1.3141 H 0 0 0 0 0 0 13.8461 -5.2244 -2.6387 H 0 0 0 0 0 0 13.1967 -3.2769 -4.0407 H 0 0 0 0 0 0 11.3477 -1.8631 -4.8865 H 0 0 0 0 0 0 10.6926 -4.5576 -0.7663 H 0 0 0 0 0 0 6.3488 -1.3106 -0.6148 H 0 0 0 0 0 0 4.2082 -0.1002 -2.1381 H 0 0 0 0 0 0 5.2580 -1.7815 0.9772 H 0 0 0 0 0 0 3.7113 -1.3397 1.8605 H 0 0 0 0 0 0 -0.8027 -0.6887 0.4114 H 0 0 0 0 0 0 -1.7617 1.8888 1.0795 H 0 0 0 0 0 0 -1.0734 3.0823 -0.0272 H 0 0 0 0 0 0 -1.9550 1.6916 -0.6689 H 0 0 0 0 0 0 2.3273 -2.3516 0.1666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02794956 > 39.3404 > 0.000158911 > 1 > ZINC02794956-2701 $$$$ ZINC02795043 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.8831 0.0797 -0.2629 C 0 0 0 0 0 0 9.6289 1.5581 -0.3709 C 0 0 0 0 0 0 10.6310 2.5024 -0.3605 C 0 0 0 0 0 0 10.0003 4.1196 -0.5137 S 0 0 0 0 0 0 8.3744 3.5181 -0.5976 C 0 0 0 0 0 0 8.3246 2.1485 -0.4944 C 0 0 0 0 0 0 7.0363 1.3951 -0.5533 C 0 0 0 0 0 0 6.9111 0.3006 -1.1031 O 0 0 0 0 0 0 6.0250 1.9822 0.0961 N 0 0 0 0 0 0 4.7701 1.3836 0.1505 N 0 0 0 0 0 0 3.6538 1.9982 0.6948 C 0 0 0 0 0 0 3.6634 3.2385 1.2193 C 0 0 0 0 0 0 2.4163 1.2010 0.6054 C 0 0 0 0 0 0 2.4336 -0.1811 0.8946 C 0 0 0 0 0 0 1.2509 -0.9399 0.8227 C 0 0 0 0 0 0 0.0372 -0.3275 0.4605 C 0 0 0 0 0 0 -0.0001 1.0554 0.1622 C 0 0 0 0 0 0 1.1910 1.8083 0.2507 C 0 0 0 0 0 0 -1.1869 1.7529 -0.1939 N 0 0 0 0 0 0 -2.3661 1.2773 -0.6313 C 0 0 0 0 0 0 -2.5854 0.0941 -0.8855 O 0 0 0 0 0 0 -3.3933 2.3181 -0.8879 C 0 0 0 0 0 0 -3.4467 3.5363 -0.2657 C 0 0 0 0 0 0 -4.6156 4.1253 -0.8260 C 0 0 0 0 0 0 -5.2226 3.3349 -1.6996 N 0 0 0 0 0 0 -4.4817 2.2041 -1.7329 N 0 0 0 0 0 0 -4.8942 1.1099 -2.5916 C 0 0 0 0 0 0 12.1038 2.2828 -0.2463 C 0 0 0 0 0 0 9.6958 -0.4174 -1.2151 H 0 0 0 0 0 0 10.9080 -0.1469 0.0282 H 0 0 0 0 0 0 9.2313 -0.3811 0.4795 H 0 0 0 0 0 0 7.5605 4.2125 -0.7431 H 0 0 0 0 0 0 6.1437 2.8367 0.6154 H 0 0 0 0 0 0 4.6947 0.4953 -0.3375 H 0 0 0 0 0 0 4.5562 3.8418 1.2683 H 0 0 0 0 0 0 2.7622 3.6782 1.6213 H 0 0 0 0 0 0 3.3535 -0.6657 1.1893 H 0 0 0 0 0 0 1.2719 -1.9955 1.0518 H 0 0 0 0 0 0 -0.8517 -0.9399 0.4274 H 0 0 0 0 0 0 1.1767 2.8641 0.0246 H 0 0 0 0 0 0 -1.1436 2.7576 -0.1539 H 0 0 0 0 0 0 -2.7821 3.9466 0.4785 H 0 0 0 0 0 0 -5.0456 5.0955 -0.6207 H 0 0 0 0 0 0 -5.1890 0.2568 -1.9801 H 0 0 0 0 0 0 -5.7389 1.4081 -3.2138 H 0 0 0 0 0 0 -4.0670 0.8154 -3.2375 H 0 0 0 0 0 0 12.4575 1.6130 -1.0303 H 0 0 0 0 0 0 12.6516 3.2208 -0.3385 H 0 0 0 0 0 0 12.3561 1.8424 0.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02795043 > 5.21516 > 0.000107442 > 1 > ZINC02795043-2702 $$$$ ZINC02795651 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.2487 8.0492 -2.9580 C 0 0 0 0 0 0 6.6841 6.6688 -3.0337 C 0 0 0 0 0 0 6.0913 6.0236 -4.0835 C 0 0 0 0 0 0 5.7554 4.7450 -3.5554 C 0 0 0 0 0 0 6.1045 4.6114 -2.2837 N 0 0 0 0 0 0 6.6897 5.7886 -1.9616 N 0 0 0 0 0 0 7.1883 5.9923 -0.6044 C 0 0 0 0 0 0 8.1374 4.8736 -0.1738 C 0 0 0 0 0 0 9.5079 4.9987 -0.4937 C 0 0 0 0 0 0 10.4192 3.9795 -0.1606 C 0 0 0 0 0 0 9.9677 2.8198 0.4937 C 0 0 0 0 0 0 8.6046 2.6827 0.8161 C 0 0 0 0 0 0 7.6818 3.7026 0.4932 C 0 0 0 0 0 0 6.2385 3.5109 0.8569 C 0 0 0 0 0 0 5.7033 4.2463 1.6855 O 0 0 0 0 0 0 5.6486 2.5188 0.1747 N 0 0 0 0 0 0 4.3163 2.0482 0.2386 C 0 0 0 0 0 0 3.4892 2.3128 1.2595 N 0 0 0 0 0 0 2.2589 1.7076 1.0362 C 0 0 0 0 0 0 1.1257 1.7701 1.8720 C 0 0 0 0 0 0 -0.0704 1.1060 1.5359 C 0 0 0 0 0 0 -0.1604 0.3521 0.3394 C 0 0 0 0 0 0 0.9633 0.2783 -0.5052 C 0 0 0 0 0 0 2.1535 0.9450 -0.1621 C 0 0 0 0 0 0 3.6817 1.0044 -1.0366 S 0 0 0 0 0 0 -1.2854 -0.3278 -0.0680 O 0 0 0 0 0 0 -2.4402 -0.2719 0.7571 C 0 0 0 0 0 0 5.0936 3.6920 -4.3531 N 0 3 0 0 0 0 4.8936 2.6023 -3.8234 O 0 0 0 0 0 0 4.7847 3.9608 -5.5108 O 0 5 0 0 0 0 8.3161 8.0213 -2.7379 H 0 0 0 0 0 0 7.1166 8.5771 -3.9026 H 0 0 0 0 0 0 6.7535 8.6304 -2.1797 H 0 0 0 0 0 0 5.9158 6.3923 -5.0829 H 0 0 0 0 0 0 6.3388 6.1051 0.0679 H 0 0 0 0 0 0 7.7229 6.9402 -0.5535 H 0 0 0 0 0 0 9.8664 5.8783 -1.0081 H 0 0 0 0 0 0 11.4651 4.0860 -0.4101 H 0 0 0 0 0 0 10.6665 2.0370 0.7516 H 0 0 0 0 0 0 8.2673 1.7929 1.3290 H 0 0 0 0 0 0 6.2165 2.1329 -0.5621 H 0 0 0 0 0 0 1.1927 2.3441 2.7829 H 0 0 0 0 0 0 -0.9060 1.1906 2.2138 H 0 0 0 0 0 0 0.9096 -0.2918 -1.4201 H 0 0 0 0 0 0 -2.2473 -0.6977 1.7427 H 0 0 0 0 0 0 -2.8019 0.7512 0.8685 H 0 0 0 0 0 0 -3.2386 -0.8547 0.2978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02795651 > 24.9733 > 9.46468e-05 > 1 > ZINC02795651-2703 $$$$ ZINC02796194 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.4821 -2.9511 -0.6964 C 0 0 0 0 0 0 -1.7161 -2.6684 0.1095 C 0 0 0 0 0 0 -2.1892 -1.4332 0.6308 C 0 0 0 0 0 0 -3.3508 -1.7278 1.2891 C 0 0 0 0 0 0 -3.5320 -3.0868 1.1344 N 0 0 0 0 0 0 -2.5354 -3.6592 0.4201 N 0 0 0 0 0 0 -4.6075 -3.9171 1.6294 C 0 0 0 0 0 0 -1.5010 -0.1979 0.4827 N 0 0 0 0 0 0 -1.8700 1.0764 0.7868 C 0 0 0 0 0 0 -3.3570 1.6441 1.2553 S 0 0 0 0 0 0 -0.8293 1.9273 0.6446 N 0 0 0 0 0 0 0.5144 1.5694 0.4209 N 0 0 0 0 0 0 1.2821 2.2463 -0.4346 C 0 0 0 0 0 0 0.9439 3.3091 -0.9511 O 0 0 0 0 0 0 2.5775 1.6050 -0.7198 C 0 0 0 0 0 0 3.6780 2.0346 -1.4075 C 0 0 0 0 0 0 4.6149 0.9612 -1.3803 C 0 0 0 0 0 0 4.0199 -0.0558 -0.6851 C 0 0 0 0 0 0 2.7832 0.3345 -0.2692 O 0 0 0 0 0 0 4.4418 -1.4459 -0.3187 C 0 0 0 0 0 0 3.3388 -2.0676 0.3350 O 0 0 0 0 0 0 3.4743 -3.3718 0.7555 C 0 0 0 0 0 0 4.6308 -4.1630 0.5495 C 0 0 0 0 0 0 4.6781 -5.4941 1.0091 C 0 0 0 0 0 0 3.5705 -6.0625 1.6842 C 0 0 0 0 0 0 2.4247 -5.2709 1.8879 C 0 0 0 0 0 0 2.3776 -3.9410 1.4308 C 0 0 0 0 0 0 3.5313 -7.3526 2.1647 O 0 0 0 0 0 0 4.6689 -8.1784 1.9649 C 0 0 0 0 0 0 0.3438 -2.3042 -0.4022 H 0 0 0 0 0 0 -0.1525 -3.9825 -0.5671 H 0 0 0 0 0 0 -0.6698 -2.7943 -1.7582 H 0 0 0 0 0 0 -4.0499 -1.1188 1.8429 H 0 0 0 0 0 0 -5.1011 -4.4142 0.7940 H 0 0 0 0 0 0 -4.2068 -4.6708 2.3077 H 0 0 0 0 0 0 -5.3379 -3.3088 2.1631 H 0 0 0 0 0 0 -0.5997 -0.2817 0.0429 H 0 0 0 0 0 0 -0.9419 2.9321 0.7113 H 0 0 0 0 0 0 0.8046 0.7391 0.9168 H 0 0 0 0 0 0 3.7817 3.0030 -1.8763 H 0 0 0 0 0 0 5.5987 0.9332 -1.8263 H 0 0 0 0 0 0 4.7141 -1.9946 -1.2213 H 0 0 0 0 0 0 5.3093 -1.4092 0.3416 H 0 0 0 0 0 0 5.4995 -3.7764 0.0398 H 0 0 0 0 0 0 5.5788 -6.0603 0.8300 H 0 0 0 0 0 0 1.5717 -5.6904 2.4013 H 0 0 0 0 0 0 1.4876 -3.3542 1.6029 H 0 0 0 0 0 0 4.8789 -8.3178 0.9036 H 0 0 0 0 0 0 5.5510 -7.7679 2.4581 H 0 0 0 0 0 0 4.4792 -9.1618 2.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02796194 > -15.5961 > 0.000101893 > 1 > ZINC02796194-2704 $$$$ ZINC02797677 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5613 -4.4887 5.8948 C 0 0 0 0 0 0 0.0219 -3.4974 4.8809 C 0 0 0 0 0 0 -0.3878 -2.0464 5.1691 C 0 0 0 0 0 0 0.1712 -1.0786 4.1799 C 0 0 0 0 0 0 -0.4742 -0.4994 3.1162 C 0 0 0 0 0 0 0.3750 0.3729 2.3776 C 0 0 0 0 0 0 1.6499 0.4559 2.8631 C 0 0 0 0 0 0 1.8381 -0.5525 4.2721 S 0 0 0 0 0 0 2.6918 1.1981 2.3554 N 0 0 0 0 0 0 2.3629 1.9074 1.3111 C 0 0 0 0 0 0 1.0566 1.9941 0.7486 N 0 0 0 0 0 0 0.0540 1.1731 1.1717 C 0 0 0 0 0 0 -1.0420 1.0906 0.6088 O 0 0 0 0 0 0 0.8267 2.8451 -0.4478 C 0 0 1 0 0 0 -0.2335 3.0898 -0.5411 H 0 0 0 0 0 0 1.5699 4.2081 -0.3999 C 0 0 0 0 0 0 1.2472 2.0419 -1.6869 C 0 0 0 0 0 0 2.3913 2.1187 -2.1339 O 0 0 0 0 0 0 0.3275 1.2225 -2.2048 N 0 0 0 0 0 0 0.6486 0.3546 -3.2417 N 0 0 0 0 0 0 0.1525 -0.9375 -3.3259 C 0 0 0 0 0 0 -0.8213 -1.4015 -2.5124 C 0 0 0 0 0 0 -1.4098 -2.7986 -2.5266 C 0 0 0 0 0 0 0.7815 -1.6631 -4.3864 C 0 0 0 0 0 0 2.1207 -1.9200 -4.5379 C 0 0 0 0 0 0 2.4145 -2.6506 -5.7273 C 0 0 0 0 0 0 1.2959 -2.9311 -6.4687 C 0 0 0 0 0 0 -0.1475 -2.3011 -5.7210 S 0 0 0 0 0 0 -1.6514 -4.4637 5.8902 H 0 0 0 0 0 0 -0.2522 -5.5083 5.6627 H 0 0 0 0 0 0 -0.2241 -4.2626 6.9068 H 0 0 0 0 0 0 -0.3031 -3.7746 3.8772 H 0 0 0 0 0 0 1.1098 -3.5777 4.8840 H 0 0 0 0 0 0 -0.0578 -1.7651 6.1700 H 0 0 0 0 0 0 -1.4757 -1.9679 5.1785 H 0 0 0 0 0 0 -1.5057 -0.6654 2.8403 H 0 0 0 0 0 0 3.1198 2.4893 0.7872 H 0 0 0 0 0 0 2.6518 4.1293 -0.5112 H 0 0 0 0 0 0 1.2299 4.8471 -1.2159 H 0 0 0 0 0 0 1.3617 4.7405 0.5285 H 0 0 0 0 0 0 -0.5974 1.1200 -1.8063 H 0 0 0 0 0 0 1.4853 0.5955 -3.7624 H 0 0 0 0 0 0 -1.2544 -0.7575 -1.7615 H 0 0 0 0 0 0 -1.3908 -3.2165 -1.5202 H 0 0 0 0 0 0 -2.4454 -2.7659 -2.8645 H 0 0 0 0 0 0 -0.8559 -3.4760 -3.1755 H 0 0 0 0 0 0 2.8876 -1.6173 -3.8396 H 0 0 0 0 0 0 3.4219 -2.9389 -5.9917 H 0 0 0 0 0 0 1.2265 -3.4654 -7.4052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC02797677 > 14_S_11_17_16_15 > -14.0422 > 5.87562e-05 > 1 > 14_S_11_17_16_15 > 14_S_11_17_16_15 > ZINC02797677-2705 $$$$ ZINC02797678 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.6465 6.6028 1.7270 C 0 0 0 0 0 0 -6.7614 5.4526 1.2325 C 0 0 0 0 0 0 -5.7753 4.9629 2.3022 C 0 0 0 0 0 0 -4.9060 3.8481 1.8236 C 0 0 0 0 0 0 -3.5990 3.9210 1.4112 C 0 0 0 0 0 0 -3.0853 2.6537 1.0141 C 0 0 0 0 0 0 -3.9810 1.6274 1.1247 C 0 0 0 0 0 0 -5.5107 2.2085 1.7247 S 0 0 0 0 0 0 -3.7713 0.2988 0.8334 N 0 0 0 0 0 0 -2.5759 0.0511 0.3731 C 0 0 0 0 0 0 -1.5710 1.0276 0.1144 N 0 0 0 0 0 0 -1.7297 2.3210 0.5145 C 0 0 0 0 0 0 -0.8280 3.1636 0.4687 O 0 0 0 0 0 0 -0.2510 0.6008 -0.4179 C 0 0 2 0 0 0 0.2595 1.4445 -0.8871 H 0 0 0 0 0 0 -0.3421 -0.4970 -1.5130 C 0 0 0 0 0 0 0.6020 0.1179 0.7638 C 0 0 0 0 0 0 0.6127 -1.0670 1.0957 O 0 0 0 0 0 0 1.2739 1.0573 1.4356 N 0 0 0 0 0 0 1.9567 0.7454 2.6054 N 0 0 0 0 0 0 2.0209 1.6067 3.6906 C 0 0 0 0 0 0 1.5251 2.8634 3.6588 C 0 0 0 0 0 0 1.5565 3.8682 4.7936 C 0 0 0 0 0 0 2.6185 0.9647 4.8213 C 0 0 0 0 0 0 3.8635 0.3928 4.8920 C 0 0 0 0 0 0 4.1363 -0.1889 6.1655 C 0 0 0 0 0 0 3.0910 -0.0603 7.0432 C 0 0 0 0 0 0 1.7440 0.7791 6.3223 S 0 0 0 0 0 0 -8.2425 6.2999 2.5885 H 0 0 0 0 0 0 -7.0471 7.4653 2.0198 H 0 0 0 0 0 0 -8.3345 6.9270 0.9458 H 0 0 0 0 0 0 -6.2090 5.7763 0.3494 H 0 0 0 0 0 0 -7.3943 4.6239 0.9120 H 0 0 0 0 0 0 -6.3263 4.6327 3.1839 H 0 0 0 0 0 0 -5.1507 5.7938 2.6326 H 0 0 0 0 0 0 -2.9995 4.8193 1.3775 H 0 0 0 0 0 0 -2.2738 -0.9741 0.1642 H 0 0 0 0 0 0 -0.6465 -1.4749 -1.1386 H 0 0 0 0 0 0 0.6345 -0.6435 -1.9763 H 0 0 0 0 0 0 -1.0306 -0.2079 -2.3074 H 0 0 0 0 0 0 1.2221 2.0395 1.1964 H 0 0 0 0 0 0 2.0710 -0.2491 2.7759 H 0 0 0 0 0 0 1.0493 3.2380 2.7647 H 0 0 0 0 0 0 1.9523 4.8181 4.4346 H 0 0 0 0 0 0 0.5484 4.0381 5.1714 H 0 0 0 0 0 0 2.1852 3.5408 5.6208 H 0 0 0 0 0 0 4.5787 0.3785 4.0825 H 0 0 0 0 0 0 5.0756 -0.6750 6.3873 H 0 0 0 0 0 0 3.0240 -0.4057 8.0648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC02797678 > 14_R_11_17_16_15 > -14.1197 > 8.21447e-05 > 1 > 14_R_11_17_16_15 > 14_R_11_17_16_15 > ZINC02797678-2706 $$$$ ZINC02797718 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.3340 -0.8388 -9.5244 C 0 0 0 0 0 0 -3.2331 -0.7148 -10.9227 C 0 0 0 0 0 0 -2.1710 0.0186 -11.4837 C 0 0 0 0 0 0 -1.2127 0.6261 -10.6507 C 0 0 0 0 0 0 -1.3016 0.5098 -9.2459 C 0 0 0 0 0 0 -2.3758 -0.2315 -8.6887 C 0 0 0 0 0 0 -0.3225 1.1345 -8.5015 O 0 0 0 0 0 0 -0.3885 1.0357 -7.1137 C 0 0 0 0 0 0 0.7333 1.7572 -6.5455 N 0 0 0 0 0 0 1.7580 2.4274 -7.1831 C 0 0 0 0 0 0 2.5730 2.9393 -6.2135 C 0 0 0 0 0 0 1.9618 2.5257 -4.9954 C 0 0 0 0 0 0 0.8552 1.8180 -5.2029 N 0 0 0 0 0 0 2.5574 2.8881 -3.6643 C 0 0 0 0 0 0 3.5797 3.5708 -3.5845 O 0 0 0 0 0 0 1.8472 2.4050 -2.6344 N 0 0 0 0 0 0 2.0628 2.4970 -1.2933 C 0 0 0 0 0 0 1.1700 2.1119 -0.2994 C 0 0 0 0 0 0 1.7206 2.2951 1.0107 C 0 0 0 0 0 0 2.9587 2.8199 1.0074 C 0 0 0 0 0 0 3.5626 3.1131 -0.5837 S 0 0 0 0 0 0 3.5761 3.0053 2.3326 C 0 0 0 0 0 0 2.5463 2.3193 3.2652 C 0 0 0 0 0 0 1.2791 2.0244 2.4112 C 0 0 0 0 0 0 -0.1840 1.5363 -0.5742 C 0 0 0 0 0 0 -0.4564 0.8906 -1.5804 O 0 0 0 0 0 0 -1.1237 1.8382 0.3129 N 0 0 0 0 0 0 -0.1973 1.3280 -11.2085 F 0 0 0 0 0 0 -4.1484 -1.4017 -9.0907 H 0 0 0 0 0 0 -3.9674 -1.1804 -11.5642 H 0 0 0 0 0 0 -2.0847 0.1195 -12.5553 H 0 0 0 0 0 0 -2.4894 -0.3509 -7.6222 H 0 0 0 0 0 0 -0.3142 -0.0044 -6.7923 H 0 0 0 0 0 0 -1.3059 1.4883 -6.7339 H 0 0 0 0 0 0 1.8181 2.4806 -8.2613 H 0 0 0 0 0 0 3.4741 3.5216 -6.3385 H 0 0 0 0 0 0 1.0268 1.8881 -2.9352 H 0 0 0 0 0 0 4.5607 2.5393 2.3881 H 0 0 0 0 0 0 3.6789 4.0671 2.5587 H 0 0 0 0 0 0 2.9655 1.3713 3.6053 H 0 0 0 0 0 0 2.3281 2.9094 4.1558 H 0 0 0 0 0 0 0.9391 0.9962 2.5416 H 0 0 0 0 0 0 0.4658 2.6910 2.6981 H 0 0 0 0 0 0 -2.0581 1.5038 0.1450 H 0 0 0 0 0 0 -0.8946 2.4292 1.0934 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02797718 > 24.7198 > 5.08012e-05 > 1 > ZINC02797718-2707 $$$$ ZINC02797813 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.4197 -0.5351 -0.9575 C 0 0 0 0 0 0 -5.7083 0.9569 -0.9775 C 0 0 0 0 0 0 -6.3875 1.5091 -2.0843 C 0 0 0 0 0 0 -6.6693 2.8869 -2.1340 C 0 0 0 0 0 0 -6.2740 3.7236 -1.0749 C 0 0 0 0 0 0 -5.5962 3.1811 0.0326 C 0 0 0 0 0 0 -5.3077 1.8000 0.0905 C 0 0 0 0 0 0 -4.5574 1.2536 1.3001 C 0 0 0 0 0 0 -3.1601 0.9792 1.0054 N 0 0 0 0 0 0 -2.3515 1.5260 0.0269 C 0 0 0 0 0 0 -1.1286 0.9421 0.1771 C 0 0 0 0 0 0 -1.2543 0.0675 1.2947 C 0 0 0 0 0 0 -2.4833 0.1066 1.7895 N 0 0 0 0 0 0 0.0128 1.2468 -0.6141 N 0 0 0 0 0 0 1.1376 0.5138 -0.8329 C 0 0 0 0 0 0 1.4390 -1.0617 -0.4090 S 0 0 0 0 0 0 2.0622 1.2226 -1.5164 N 0 0 0 0 0 0 2.0525 2.6068 -1.7659 N 0 0 0 0 0 0 2.9905 3.1578 -2.5400 C 0 0 0 0 0 0 3.7974 2.4840 -3.1784 O 0 0 0 0 0 0 3.0200 4.6889 -2.6022 C 0 0 0 0 0 0 2.7829 5.3026 -1.3016 N 0 0 0 0 0 0 3.6990 5.8708 -0.4426 C 0 0 0 0 0 0 3.0102 6.2995 0.6561 C 0 0 0 0 0 0 1.6588 5.9509 0.3807 C 0 0 0 0 0 0 1.5282 5.3487 -0.7909 N 0 0 0 0 0 0 0.4449 6.1740 1.2305 C 0 0 0 0 0 0 -5.9226 -1.0117 -0.1159 H 0 0 0 0 0 0 -5.7675 -1.0208 -1.8694 H 0 0 0 0 0 0 -4.3492 -0.7236 -0.8716 H 0 0 0 0 0 0 -6.6989 0.8772 -2.9038 H 0 0 0 0 0 0 -7.1917 3.3007 -2.9845 H 0 0 0 0 0 0 -6.4931 4.7809 -1.1113 H 0 0 0 0 0 0 -5.2976 3.8340 0.8402 H 0 0 0 0 0 0 -5.0352 0.3397 1.6550 H 0 0 0 0 0 0 -4.5979 1.9639 2.1263 H 0 0 0 0 0 0 -2.7205 2.2571 -0.6781 H 0 0 0 0 0 0 -0.5188 -0.5654 1.7699 H 0 0 0 0 0 0 -0.0485 2.1012 -1.1431 H 0 0 0 0 0 0 2.9339 0.8088 -1.8298 H 0 0 0 0 0 0 1.5105 3.1524 -1.1047 H 0 0 0 0 0 0 3.9877 5.0196 -2.9808 H 0 0 0 0 0 0 2.2623 5.0380 -3.3042 H 0 0 0 0 0 0 4.7525 5.9209 -0.6796 H 0 0 0 0 0 0 3.4132 6.7922 1.5289 H 0 0 0 0 0 0 0.0157 5.2265 1.5564 H 0 0 0 0 0 0 0.6876 6.7529 2.1215 H 0 0 0 0 0 0 -0.3233 6.7181 0.6808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02797813 > -16.4439 > 5.9605e-05 > 1 > ZINC02797813-2708 $$$$ ZINC02797984 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2678 3.2615 0.0356 C 0 0 0 0 0 0 1.1529 1.8156 0.0204 N 0 0 0 0 0 0 2.1337 0.8415 -0.0411 C 0 0 0 0 0 0 1.5318 -0.3868 -0.0481 C 0 0 0 0 0 0 0.1469 -0.0636 0.0340 C 0 0 0 0 0 0 -0.0753 1.2494 0.0765 N 0 0 0 0 0 0 -0.8959 -1.1429 0.0572 C 0 0 0 0 0 0 -0.6069 -2.3382 0.0007 O 0 0 0 0 0 0 -2.1411 -0.6757 0.1445 N 0 0 0 0 0 0 -3.3425 -1.4901 0.1804 C 0 0 0 0 0 0 -4.5726 -0.6737 -0.0549 C 0 0 0 0 0 0 -4.7346 0.3890 -0.9093 C 0 0 0 0 0 0 -6.0497 0.9386 -0.8790 C 0 0 0 0 0 0 -6.8757 0.2864 -0.0022 C 0 0 0 0 0 0 -6.0521 -1.0195 0.8041 S 0 0 0 0 0 0 3.5984 1.0688 -0.1366 C 0 0 0 0 0 0 4.0698 2.1706 -0.4122 O 0 0 0 0 0 0 4.3688 0.0113 0.1402 N 0 0 0 0 0 0 5.8216 0.0241 0.1295 C 0 0 0 0 0 0 6.3738 -1.3620 0.1997 C 0 0 0 0 0 0 6.0178 -2.4500 -0.5580 C 0 0 0 0 0 0 6.7440 -3.6298 -0.2215 C 0 0 0 0 0 0 7.6458 -3.4257 0.7894 C 0 0 0 0 0 0 7.6221 -1.7758 1.3472 S 0 0 0 0 0 0 1.9266 3.5697 0.8477 H 0 0 0 0 0 0 1.6863 3.6048 -0.9107 H 0 0 0 0 0 0 0.2905 3.7235 0.1793 H 0 0 0 0 0 0 1.9773 -1.3680 -0.1088 H 0 0 0 0 0 0 -2.2183 0.3305 0.2003 H 0 0 0 0 0 0 -3.2786 -2.2762 -0.5744 H 0 0 0 0 0 0 -3.3994 -1.9902 1.1485 H 0 0 0 0 0 0 -3.9617 0.7867 -1.5518 H 0 0 0 0 0 0 -6.3376 1.7798 -1.4936 H 0 0 0 0 0 0 -7.9139 0.4886 0.2205 H 0 0 0 0 0 0 3.9099 -0.8462 0.4013 H 0 0 0 0 0 0 6.1823 0.5146 -0.7767 H 0 0 0 0 0 0 6.1784 0.6205 0.9709 H 0 0 0 0 0 0 5.2701 -2.4395 -1.3383 H 0 0 0 0 0 0 6.5819 -4.5716 -0.7267 H 0 0 0 0 0 0 8.3233 -4.1376 1.2398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC02797984 > -13.4036 > 0.000166639 > 1 > ZINC02797984-2709 $$$$ ZINC02797985 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2663 -13.3677 -0.9471 C 0 0 0 0 0 0 0.5891 -12.0253 -0.7381 C 0 0 0 0 0 0 1.3560 -10.8430 -0.7820 C 0 0 0 0 0 0 0.7595 -9.5820 -0.5922 C 0 0 0 0 0 0 -0.6358 -9.5149 -0.3541 C 0 0 0 0 0 0 -1.4139 -10.6909 -0.3079 C 0 0 0 0 0 0 -0.8013 -11.9499 -0.5001 C 0 0 0 0 0 0 -1.7519 -13.3956 -0.4443 Cl 0 0 0 0 0 0 -2.9073 -10.5935 -0.0511 C 0 0 0 0 0 0 1.5948 -8.4879 -0.6539 O 0 0 0 0 0 0 1.0339 -7.2256 -0.4700 C 0 0 0 0 0 0 2.0848 -6.2310 -0.5748 N 0 0 0 0 0 0 3.4334 -6.4072 -0.8129 C 0 0 0 0 0 0 4.0105 -5.1694 -0.8211 C 0 0 0 0 0 0 2.9244 -4.2821 -0.5762 C 0 0 0 0 0 0 1.7684 -4.9256 -0.4287 N 0 0 0 0 0 0 3.1349 -2.7965 -0.5053 C 0 0 0 0 0 0 4.2490 -2.2952 -0.6559 O 0 0 0 0 0 0 1.9924 -2.1368 -0.2672 N 0 0 0 0 0 0 1.7311 -0.7475 -0.1243 C 0 0 0 0 0 0 2.7214 0.2590 -0.2181 C 0 0 0 0 0 0 2.3737 1.6151 -0.0631 C 0 0 0 0 0 0 1.0372 1.9970 0.1876 C 0 0 0 0 0 0 0.0494 0.9887 0.2808 C 0 0 0 0 0 0 0.3959 -0.3679 0.1260 C 0 0 0 0 0 0 0.7106 3.4441 0.3455 C 0 0 0 0 0 0 1.5476 4.3418 0.2696 O 0 0 0 0 0 0 -0.7423 3.8200 0.6153 C 0 0 0 0 0 0 1.1290 -14.0018 -0.0707 H 0 0 0 0 0 0 0.8380 -13.8777 -1.8105 H 0 0 0 0 0 0 2.3370 -13.2556 -1.1182 H 0 0 0 0 0 0 2.4195 -10.8955 -0.9636 H 0 0 0 0 0 0 -1.1321 -8.5689 -0.2036 H 0 0 0 0 0 0 -3.1724 -11.1435 0.8524 H 0 0 0 0 0 0 -3.2295 -9.5601 0.0765 H 0 0 0 0 0 0 -3.4633 -11.0194 -0.8869 H 0 0 0 0 0 0 0.5878 -7.1410 0.5222 H 0 0 0 0 0 0 0.2927 -7.0151 -1.2425 H 0 0 0 0 0 0 3.8623 -7.3891 -0.9547 H 0 0 0 0 0 0 5.0498 -4.9187 -0.9771 H 0 0 0 0 0 0 1.2134 -2.7752 -0.1824 H 0 0 0 0 0 0 3.7576 0.0237 -0.4081 H 0 0 0 0 0 0 3.1473 2.3673 -0.1388 H 0 0 0 0 0 0 -0.9845 1.2348 0.4713 H 0 0 0 0 0 0 -0.3788 -1.1173 0.2021 H 0 0 0 0 0 0 -1.0863 3.3642 1.5430 H 0 0 0 0 0 0 -0.8371 4.9017 0.7083 H 0 0 0 0 0 0 -1.3785 3.4889 -0.2048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02797985 > 18.6973 > 0.000141924 > 1 > ZINC02797985-2710 $$$$ ZINC02798066 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.1220 1.4035 0.5667 C 0 0 0 0 0 0 0.0858 -0.1038 0.2762 C 0 0 1 0 0 0 0.5196 -0.2650 -0.7121 H 0 0 0 0 0 0 0.9470 -0.8983 1.2814 C 0 0 0 0 0 0 0.9819 -2.4067 0.9654 C 0 0 0 0 0 0 -0.3854 -2.9679 0.6615 C 0 0 0 0 0 0 -1.4213 -2.1317 0.3389 C 0 0 0 0 0 0 -2.8955 -3.0024 0.0663 S 0 0 0 0 0 0 -2.1244 -4.5413 0.4037 C 0 0 0 0 0 0 -0.7788 -4.3543 0.6724 C 0 0 0 0 0 0 0.1427 -5.4965 0.9756 C 0 0 0 0 0 0 -0.1874 -6.4786 1.6312 O 0 0 0 0 0 0 1.3403 -5.4336 0.4071 N 0 0 0 0 0 0 -2.7855 -5.7320 0.4031 N 0 0 0 0 0 0 -4.0186 -6.0414 -0.0237 C 0 0 0 0 0 0 -4.8154 -5.2707 -0.5610 O 0 0 0 0 0 0 -4.3573 -7.4887 0.1960 C 0 0 0 0 0 0 -5.6249 -8.0151 -0.1845 C 0 0 0 0 0 0 -5.5557 -9.3326 0.1697 C 0 0 0 0 0 0 -4.3084 -9.5435 0.7227 N 0 0 0 0 0 0 -3.5702 -8.4138 0.7374 N 0 0 0 0 0 0 -3.7344 -10.7611 1.2614 C 0 0 0 0 0 0 -4.6563 -11.7933 1.1045 O 0 0 0 0 0 0 -4.3107 -13.0493 1.5585 C 0 0 0 0 0 0 -3.0730 -13.3603 2.1792 C 0 0 0 0 0 0 -2.8019 -14.6728 2.6143 C 0 0 0 0 0 0 -3.7592 -15.6888 2.4361 C 0 0 0 0 0 0 -4.9892 -15.3893 1.8215 C 0 0 0 0 0 0 -5.2622 -14.0788 1.3862 C 0 0 0 0 0 0 -6.4515 -13.8089 0.7966 F 0 0 0 0 0 0 -1.3601 -0.6424 0.2398 C 0 0 0 0 0 0 1.1420 1.7876 0.5335 H 0 0 0 0 0 0 -0.4613 1.9586 -0.1687 H 0 0 0 0 0 0 -0.2860 1.6293 1.5526 H 0 0 0 0 0 0 1.9638 -0.5057 1.3153 H 0 0 0 0 0 0 0.5322 -0.7590 2.2810 H 0 0 0 0 0 0 1.6369 -2.5644 0.1085 H 0 0 0 0 0 0 1.4383 -2.9328 1.8048 H 0 0 0 0 0 0 1.5611 -4.6596 -0.1962 H 0 0 0 0 0 0 1.9725 -6.2040 0.5489 H 0 0 0 0 0 0 -2.2960 -6.5325 0.7904 H 0 0 0 0 0 0 -6.4493 -7.4904 -0.6446 H 0 0 0 0 0 0 -6.2791 -10.1308 0.0782 H 0 0 0 0 0 0 -2.8160 -10.9717 0.7111 H 0 0 0 0 0 0 -3.5165 -10.5891 2.3167 H 0 0 0 0 0 0 -2.3125 -12.6107 2.3350 H 0 0 0 0 0 0 -1.8565 -14.8999 3.0864 H 0 0 0 0 0 0 -3.5521 -16.6956 2.7697 H 0 0 0 0 0 0 -5.7304 -16.1617 1.6803 H 0 0 0 0 0 0 -1.9277 -0.2244 1.0722 H 0 0 0 0 0 0 -1.8625 -0.3068 -0.6684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02798066 > 2_S_31_4_1_3 > 11.2666 > 7.80538e-05 > 1 > 2_S_31_4_1_3 > 2_S_31_4_1_3 > ZINC02798066-2711 $$$$ ZINC02798067 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.8330 -1.0188 -0.4758 C 0 0 0 0 0 0 10.4153 -1.2580 0.0635 C 0 0 2 0 0 0 10.4812 -1.3514 1.1488 H 0 0 0 0 0 0 9.8198 -2.5796 -0.4672 C 0 0 0 0 0 0 8.4244 -2.8749 0.1177 C 0 0 0 0 0 0 7.5165 -1.6700 0.0901 C 0 0 0 0 0 0 8.0373 -0.4141 -0.0778 C 0 0 0 0 0 0 6.8006 0.8005 -0.1100 S 0 0 0 0 0 0 5.5323 -0.3937 0.0937 C 0 0 0 0 0 0 6.0810 -1.6593 0.2168 C 0 0 0 0 0 0 5.2374 -2.8803 0.4247 C 0 0 0 0 0 0 4.1454 -3.0485 -0.1066 O 0 0 0 0 0 0 5.7022 -3.7547 1.3083 N 0 0 0 0 0 0 4.2052 -0.0882 0.1136 N 0 0 0 0 0 0 3.5878 1.0994 0.1951 C 0 0 0 0 0 0 4.1363 2.1962 0.3126 O 0 0 0 0 0 0 2.0911 0.9739 0.1546 C 0 0 0 0 0 0 1.2528 2.1233 0.2225 C 0 0 0 0 0 0 -0.0131 1.6139 0.1562 C 0 0 0 0 0 0 0.1019 0.2417 0.0573 N 0 0 0 0 0 0 1.3923 -0.1536 0.0589 N 0 0 0 0 0 0 -0.9374 -0.7639 -0.0465 C 0 0 0 0 0 0 -2.1759 -0.1292 0.0109 O 0 0 0 0 0 0 -3.3111 -0.9083 -0.0760 C 0 0 0 0 0 0 -3.3004 -2.3197 -0.2225 C 0 0 0 0 0 0 -4.5096 -3.0386 -0.3040 C 0 0 0 0 0 0 -5.7412 -2.3606 -0.2404 C 0 0 0 0 0 0 -5.7610 -0.9610 -0.0951 C 0 0 0 0 0 0 -4.5543 -0.2408 -0.0136 C 0 0 0 0 0 0 -4.5928 1.1060 0.1261 F 0 0 0 0 0 0 9.4812 -0.0681 -0.2421 C 0 0 0 0 0 0 12.2576 -0.1006 -0.0684 H 0 0 0 0 0 0 12.5014 -1.8369 -0.2058 H 0 0 0 0 0 0 11.8364 -0.9319 -1.5630 H 0 0 0 0 0 0 9.7376 -2.5127 -1.5533 H 0 0 0 0 0 0 10.4892 -3.4159 -0.2627 H 0 0 0 0 0 0 7.9804 -3.7066 -0.4308 H 0 0 0 0 0 0 8.5465 -3.2130 1.1467 H 0 0 0 0 0 0 6.5593 -3.5567 1.7961 H 0 0 0 0 0 0 5.1421 -4.5664 1.5104 H 0 0 0 0 0 0 3.5518 -0.8623 0.0485 H 0 0 0 0 0 0 1.5520 3.1579 0.3049 H 0 0 0 0 0 0 -0.9766 2.1040 0.1695 H 0 0 0 0 0 0 -0.8075 -1.2814 -0.9984 H 0 0 0 0 0 0 -0.8167 -1.4591 0.7858 H 0 0 0 0 0 0 -2.3782 -2.8775 -0.2757 H 0 0 0 0 0 0 -4.4913 -4.1135 -0.4159 H 0 0 0 0 0 0 -6.6688 -2.9113 -0.3031 H 0 0 0 0 0 0 -6.7007 -0.4315 -0.0455 H 0 0 0 0 0 0 9.6347 0.2635 -1.2698 H 0 0 0 0 0 0 9.7368 0.7819 0.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02798067 > 2_R_31_4_1_3 > 11.2666 > 9.34934e-05 > 1 > 2_R_31_4_1_3 > 2_R_31_4_1_3 > ZINC02798067-2712 $$$$ ZINC02798087 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9275 9.9202 -1.2261 C 0 0 0 0 0 0 3.0545 9.5459 -2.1747 C 0 0 0 0 0 0 2.8761 9.7386 -3.5612 C 0 0 0 0 0 0 3.9000 9.4023 -4.4661 C 0 0 0 0 0 0 5.1120 8.8709 -3.9899 C 0 0 0 0 0 0 5.2980 8.6753 -2.6088 C 0 0 0 0 0 0 4.2757 9.0083 -1.6934 C 0 0 0 0 0 0 4.5105 8.7676 -0.2062 C 0 0 0 0 0 0 3.7965 7.5987 0.2815 N 0 0 0 0 0 0 3.4015 6.4688 -0.4095 C 0 0 0 0 0 0 2.7753 5.6684 0.4998 C 0 0 0 0 0 0 2.8604 6.3604 1.7427 C 0 0 0 0 0 0 3.4837 7.5209 1.5967 N 0 0 0 0 0 0 2.2395 4.3821 0.2107 N 0 0 0 0 0 0 1.2488 3.6984 0.8405 C 0 0 0 0 0 0 0.2648 4.2515 2.0732 S 0 0 0 0 0 0 1.1565 2.4683 0.2768 N 0 0 0 0 0 0 0.1966 1.4409 0.6759 C 0 0 0 0 0 0 0.2745 0.2314 -0.2636 C 0 0 0 0 0 0 -0.6978 -0.8870 0.1437 C 0 0 0 0 0 0 -0.6726 -1.9961 -0.7958 N 0 0 0 0 0 0 -1.6941 -2.5230 -1.5676 C 0 0 0 0 0 0 -1.1625 -3.5700 -2.2668 C 0 0 0 0 0 0 0.1962 -3.6146 -1.8513 C 0 0 0 0 0 0 0.4824 -2.6722 -0.9707 N 0 0 0 0 0 0 -3.0834 -1.9767 -1.5666 C 0 0 0 0 0 0 2.2511 10.6966 -0.5327 H 0 0 0 0 0 0 1.0605 10.2999 -1.7669 H 0 0 0 0 0 0 1.6024 9.0549 -0.6477 H 0 0 0 0 0 0 1.9509 10.1486 -3.9402 H 0 0 0 0 0 0 3.7557 9.5557 -5.5258 H 0 0 0 0 0 0 5.8998 8.6161 -4.6840 H 0 0 0 0 0 0 6.2339 8.2669 -2.2551 H 0 0 0 0 0 0 4.2019 9.6428 0.3668 H 0 0 0 0 0 0 5.5727 8.6258 -0.0054 H 0 0 0 0 0 0 3.5890 6.3519 -1.4671 H 0 0 0 0 0 0 2.5209 6.0692 2.7263 H 0 0 0 0 0 0 2.6284 3.9458 -0.6079 H 0 0 0 0 0 0 1.8091 2.2121 -0.4460 H 0 0 0 0 0 0 -0.8139 1.8533 0.6611 H 0 0 0 0 0 0 0.4050 1.1345 1.7026 H 0 0 0 0 0 0 0.0531 0.5427 -1.2852 H 0 0 0 0 0 0 1.2915 -0.1638 -0.2715 H 0 0 0 0 0 0 -0.4409 -1.2726 1.1312 H 0 0 0 0 0 0 -1.7123 -0.4959 0.2145 H 0 0 0 0 0 0 -1.6663 -4.2154 -2.9702 H 0 0 0 0 0 0 0.9754 -4.2972 -2.1589 H 0 0 0 0 0 0 -3.0879 -0.9266 -1.8590 H 0 0 0 0 0 0 -3.7169 -2.5216 -2.2664 H 0 0 0 0 0 0 -3.5315 -2.0585 -0.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02798087 > -0.657814 > 7.12554e-05 > 1 > ZINC02798087-2713 $$$$ ZINC02798134 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.7998 11.6379 -0.7923 C 0 0 0 0 0 0 -8.6357 10.3833 -0.6388 C 0 0 0 0 0 0 -10.0416 10.4691 -0.6220 C 0 0 0 0 0 0 -10.8134 9.3014 -0.4820 C 0 0 0 0 0 0 -10.1862 8.0472 -0.3600 C 0 0 0 0 0 0 -8.7772 7.9430 -0.3772 C 0 0 0 0 0 0 -8.0068 9.1264 -0.5188 C 0 0 0 0 0 0 -8.2368 6.6794 -0.2537 O 0 0 0 0 0 0 -6.8509 6.5490 -0.2669 C 0 0 0 0 0 0 -6.5217 5.1437 -0.1228 N 0 0 0 0 0 0 -7.3668 4.0598 0.0123 C 0 0 0 0 0 0 -6.5845 2.9450 0.1156 C 0 0 0 0 0 0 -5.2556 3.4487 0.0329 C 0 0 0 0 0 0 -5.2226 4.7718 -0.1108 N 0 0 0 0 0 0 -4.0696 2.5302 0.1062 C 0 0 0 0 0 0 -4.2004 1.3134 0.2346 O 0 0 0 0 0 0 -2.9097 3.1959 0.0126 N 0 0 0 0 0 0 -1.5662 2.7315 0.0304 C 0 0 0 0 0 0 -0.5546 3.6905 -0.1833 C 0 0 0 0 0 0 0.8019 3.3152 -0.1784 C 0 0 0 0 0 0 1.1681 1.9699 0.0435 C 0 0 0 0 0 0 2.5643 1.5067 0.0623 C 0 0 0 0 0 0 2.8252 0.2041 0.2834 C 0 0 0 0 0 0 1.7570 -0.7955 0.5116 C 0 0 0 0 0 0 2.0081 -1.9809 0.7132 O 0 0 0 0 0 0 0.4743 -0.3220 0.4851 O 0 0 0 0 0 0 0.1624 1.0021 0.2619 C 0 0 0 0 0 0 -1.1949 1.3834 0.2555 C 0 0 0 0 0 0 3.6781 2.5148 -0.1696 C 0 0 0 0 0 0 -11.1609 6.6311 -0.1895 Cl 0 0 0 0 0 0 -7.5127 11.7744 -1.8352 H 0 0 0 0 0 0 -8.3533 12.5211 -0.4716 H 0 0 0 0 0 0 -6.8922 11.5758 -0.1909 H 0 0 0 0 0 0 -10.5347 11.4262 -0.7164 H 0 0 0 0 0 0 -11.8915 9.3636 -0.4681 H 0 0 0 0 0 0 -6.9285 9.0949 -0.5388 H 0 0 0 0 0 0 -6.4023 7.0877 0.5692 H 0 0 0 0 0 0 -6.4373 6.8967 -1.2148 H 0 0 0 0 0 0 -8.4421 4.1744 0.0231 H 0 0 0 0 0 0 -6.8998 1.9183 0.2330 H 0 0 0 0 0 0 -3.0683 4.1882 -0.1003 H 0 0 0 0 0 0 -0.8098 4.7265 -0.3554 H 0 0 0 0 0 0 1.5523 4.0727 -0.3467 H 0 0 0 0 0 0 3.8416 -0.1591 0.3017 H 0 0 0 0 0 0 -1.9312 0.6137 0.4299 H 0 0 0 0 0 0 3.6549 3.2936 0.5933 H 0 0 0 0 0 0 4.6590 2.0399 -0.1300 H 0 0 0 0 0 0 3.5742 2.9818 -1.1495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 28 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02798134 > 25.8057 > 0.000101676 > 1 > ZINC02798134-2714 $$$$ ZINC02798196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5481 3.4398 -2.1327 C 0 0 0 0 0 0 -2.7833 2.8299 -3.2039 N 0 0 0 0 0 0 -1.5705 2.1645 -3.1625 C 0 0 0 0 0 0 -1.2495 1.8044 -4.4477 C 0 0 0 0 0 0 -2.3620 2.2617 -5.2196 C 0 0 0 0 0 0 -3.2704 2.8687 -4.4693 N 0 0 0 0 0 0 -0.0743 1.1607 -4.8714 N 0 0 0 0 0 0 0.2189 1.0524 -6.1022 C 0 0 0 0 0 0 1.4844 0.4610 -6.5852 C 0 0 0 0 0 0 1.6713 0.2203 -7.9644 C 0 0 0 0 0 0 2.8810 -0.3373 -8.4510 C 0 0 0 0 0 0 3.9069 -0.6465 -7.5302 C 0 0 0 0 0 0 3.7297 -0.4045 -6.1540 C 0 0 0 0 0 0 2.5253 0.1434 -5.6838 C 0 0 0 0 0 0 5.1283 -0.8152 -4.9278 Br 0 0 0 0 0 0 5.0855 -1.1822 -7.9653 O 0 0 0 0 0 0 3.1245 -0.5992 -9.7836 O 0 0 0 0 0 0 2.1151 -0.2947 -10.7336 C 0 0 0 0 0 0 -0.7344 1.9488 -1.9491 C 0 0 0 0 0 0 -0.7865 2.7008 -0.9756 O 0 0 0 0 0 0 0.0220 0.8463 -1.9664 N 0 0 0 0 0 0 1.1242 0.5512 -1.0668 C 0 0 0 0 0 0 2.3034 1.4306 -1.3290 C 0 0 0 0 0 0 2.6040 2.7296 -1.0269 C 0 0 0 0 0 0 3.8827 2.9882 -1.5947 C 0 0 0 0 0 0 4.2642 1.8286 -2.2079 C 0 0 0 0 0 0 3.3086 0.8713 -2.0599 O 0 0 0 0 0 0 -3.0064 4.3018 -1.7428 H 0 0 0 0 0 0 -4.5227 3.7683 -2.4957 H 0 0 0 0 0 0 -3.6956 2.7194 -1.3280 H 0 0 0 0 0 0 -2.5413 2.1899 -6.2826 H 0 0 0 0 0 0 -0.4627 1.4091 -6.8791 H 0 0 0 0 0 0 0.8691 0.4704 -8.6418 H 0 0 0 0 0 0 2.4136 0.3282 -4.6244 H 0 0 0 0 0 0 5.6818 -1.3395 -7.2474 H 0 0 0 0 0 0 1.2046 -0.8650 -10.5454 H 0 0 0 0 0 0 1.8823 0.7709 -10.7410 H 0 0 0 0 0 0 2.4692 -0.5604 -11.7296 H 0 0 0 0 0 0 -0.0019 0.3551 -2.8497 H 0 0 0 0 0 0 0.7954 0.6713 -0.0332 H 0 0 0 0 0 0 1.4038 -0.4959 -1.1844 H 0 0 0 0 0 0 1.9709 3.4077 -0.4715 H 0 0 0 0 0 0 4.4490 3.9077 -1.5624 H 0 0 0 0 0 0 5.1374 1.5263 -2.7691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02798196 > 11.0689 > 9.88838e-05 > 1 > ZINC02798196-2715 $$$$ ZINC02798238 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 11.8936 5.1100 -5.5808 C 0 0 0 0 0 0 10.8573 6.2007 -5.3650 C 0 0 0 0 0 0 10.9552 7.0230 -4.2225 C 0 0 0 0 0 0 10.0114 8.0412 -3.9929 C 0 0 0 0 0 0 8.9619 8.2454 -4.9066 C 0 0 0 0 0 0 8.8568 7.4298 -6.0486 C 0 0 0 0 0 0 9.7981 6.4044 -6.2862 C 0 0 0 0 0 0 9.6401 5.5314 -7.5263 C 0 0 0 0 0 0 9.1083 4.2156 -7.2096 N 0 0 0 0 0 0 8.3287 3.8259 -6.1367 C 0 0 0 0 0 0 8.0919 2.4938 -6.3059 C 0 0 0 0 0 0 8.7335 2.1409 -7.5281 C 0 0 0 0 0 0 9.3349 3.1919 -8.0668 N 0 0 0 0 0 0 7.2998 1.6958 -5.4354 N 0 0 0 0 0 0 7.3252 0.3511 -5.2349 C 0 0 0 0 0 0 8.4166 -0.7562 -5.8133 S 0 0 0 0 0 0 6.3216 -0.0458 -4.4226 N 0 0 0 0 0 0 5.2266 0.7220 -3.9776 N 0 0 0 0 0 0 4.7094 0.4934 -2.7664 C 0 0 0 0 0 0 5.1927 -0.3287 -1.9910 O 0 0 0 0 0 0 3.4704 1.2927 -2.3773 C 0 0 0 0 0 0 3.5426 1.7945 -0.9239 C 0 0 0 0 0 0 2.3922 2.6036 -0.5736 N 0 0 0 0 0 0 1.5128 2.4425 0.4754 C 0 0 0 0 0 0 0.6076 3.4649 0.4123 C 0 0 0 0 0 0 1.0318 4.2164 -0.7208 C 0 0 0 0 0 0 2.1014 3.7003 -1.3039 N 0 0 0 0 0 0 -0.5568 3.7459 1.3191 C 0 0 0 0 0 0 12.4450 5.2821 -6.5053 H 0 0 0 0 0 0 12.6163 5.0797 -4.7651 H 0 0 0 0 0 0 11.4205 4.1294 -5.6385 H 0 0 0 0 0 0 11.7579 6.8785 -3.5135 H 0 0 0 0 0 0 10.0952 8.6674 -3.1164 H 0 0 0 0 0 0 8.2389 9.0292 -4.7323 H 0 0 0 0 0 0 8.0460 7.5966 -6.7432 H 0 0 0 0 0 0 10.6013 5.4189 -8.0289 H 0 0 0 0 0 0 8.9700 6.0058 -8.2437 H 0 0 0 0 0 0 8.0341 4.5197 -5.3625 H 0 0 0 0 0 0 8.7721 1.1930 -8.0453 H 0 0 0 0 0 0 6.6960 2.2060 -4.8122 H 0 0 0 0 0 0 6.2794 -0.9887 -4.0520 H 0 0 0 0 0 0 4.8177 1.2912 -4.7042 H 0 0 0 0 0 0 2.5925 0.6599 -2.5080 H 0 0 0 0 0 0 3.3540 2.1373 -3.0575 H 0 0 0 0 0 0 4.4398 2.3954 -0.7684 H 0 0 0 0 0 0 3.6021 0.9530 -0.2318 H 0 0 0 0 0 0 1.6036 1.6213 1.1717 H 0 0 0 0 0 0 0.5989 5.1168 -1.1329 H 0 0 0 0 0 0 -0.2414 4.2482 2.2339 H 0 0 0 0 0 0 -1.2973 4.3875 0.8406 H 0 0 0 0 0 0 -1.0713 2.8311 1.6142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02798238 > -21.8167 > 6.5692e-05 > 1 > ZINC02798238-2716 $$$$ ZINC02798272 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.3266 -8.9029 6.8383 C 0 0 0 0 0 0 10.6479 -9.3524 7.0184 C 0 0 0 0 0 0 11.6997 -8.7245 6.3256 C 0 0 0 0 0 0 11.4323 -7.6508 5.4554 C 0 0 0 0 0 0 10.1111 -7.1892 5.2652 C 0 0 0 0 0 0 9.0566 -7.8282 5.9679 C 0 0 0 0 0 0 9.9348 -6.1329 4.3955 O 0 0 0 0 0 0 8.6414 -5.6581 4.1919 C 0 0 0 0 0 0 8.6958 -4.5617 3.2447 N 0 0 0 0 0 0 9.7820 -4.0369 2.5732 C 0 0 0 0 0 0 9.3204 -3.0184 1.7885 C 0 0 0 0 0 0 7.9198 -2.9923 2.0460 C 0 0 0 0 0 0 7.5523 -3.9204 2.9247 N 0 0 0 0 0 0 7.0224 -1.9977 1.3658 C 0 0 0 0 0 0 7.4716 -1.1576 0.5846 O 0 0 0 0 0 0 5.7381 -2.1338 1.7274 N 0 0 0 0 0 0 4.6298 -1.4522 1.3241 C 0 0 0 0 0 0 3.3761 -1.5105 1.9050 C 0 0 0 0 0 0 2.3755 -0.7347 1.2075 C 0 0 0 0 0 0 2.9111 -0.0410 0.1433 C 0 0 0 0 0 0 4.6088 -0.3588 -0.0389 S 0 0 0 0 0 0 2.2541 0.9137 -0.8069 C 0 0 0 0 0 0 1.1781 1.7865 -0.1495 C 0 0 0 0 0 0 -0.1678 1.0646 0.0292 C 0 0 0 0 0 0 -0.0591 -0.4163 0.4349 C 0 0 0 0 0 0 0.9103 -0.6891 1.5960 C 0 0 0 0 0 0 3.1176 -2.3360 3.1296 C 0 0 0 0 0 0 3.5863 -3.4551 3.3050 O 0 0 0 0 0 0 2.4119 -1.7393 4.0824 N 0 0 0 0 0 0 12.4572 -7.0585 4.7969 F 0 0 0 0 0 0 8.5168 -9.3835 7.3688 H 0 0 0 0 0 0 10.8556 -10.1767 7.6856 H 0 0 0 0 0 0 12.7169 -9.0621 6.4568 H 0 0 0 0 0 0 8.0300 -7.5147 5.8578 H 0 0 0 0 0 0 8.2148 -5.2781 5.1216 H 0 0 0 0 0 0 8.0026 -6.4345 3.7678 H 0 0 0 0 0 0 10.7794 -4.4310 2.7101 H 0 0 0 0 0 0 9.8841 -2.3805 1.1237 H 0 0 0 0 0 0 5.6025 -2.8785 2.4036 H 0 0 0 0 0 0 3.0190 1.5719 -1.2213 H 0 0 0 0 0 0 1.8429 0.3721 -1.6594 H 0 0 0 0 0 0 1.0079 2.6712 -0.7645 H 0 0 0 0 0 0 1.5464 2.1590 0.8075 H 0 0 0 0 0 0 -0.7306 1.1209 -0.9036 H 0 0 0 0 0 0 -0.7616 1.6072 0.7658 H 0 0 0 0 0 0 -1.0562 -0.7490 0.7261 H 0 0 0 0 0 0 0.2114 -1.0353 -0.4221 H 0 0 0 0 0 0 0.7484 0.0460 2.3846 H 0 0 0 0 0 0 0.6191 -1.6509 2.0192 H 0 0 0 0 0 0 2.1084 -0.7890 3.9506 H 0 0 0 0 0 0 2.2564 -2.2404 4.9415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02798272 > 14.8125 > 9.5956e-05 > 1 > ZINC02798272-2717 $$$$ ZINC02798368 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9006 -0.2534 6.6196 C 0 0 0 0 0 0 -4.4417 -0.3115 5.2749 N 0 0 0 0 0 0 -5.6141 -0.8780 4.8066 C 0 0 0 0 0 0 -5.6988 -0.6598 3.4588 C 0 0 0 0 0 0 -4.4962 0.0491 3.1750 C 0 0 0 0 0 0 -3.7479 0.2516 4.2583 N 0 0 0 0 0 0 -4.1740 0.4925 1.7780 C 0 0 0 0 0 0 -4.9066 0.2408 0.8216 O 0 0 0 0 0 0 -3.0330 1.1749 1.6874 N 0 0 0 0 0 0 -2.4764 1.7139 0.4596 C 0 0 0 0 0 0 -1.0333 2.1588 0.6263 C 0 0 0 0 0 0 -0.1198 1.3848 1.3776 C 0 0 0 0 0 0 1.2166 1.8070 1.5216 C 0 0 0 0 0 0 1.6476 3.0016 0.9125 C 0 0 0 0 0 0 0.7438 3.7721 0.1577 C 0 0 0 0 0 0 -0.5917 3.3509 0.0134 C 0 0 0 0 0 0 1.1583 4.9181 -0.4306 F 0 0 0 0 0 0 -6.6473 -1.5681 5.6204 C 0 0 0 0 0 0 -6.6649 -1.4978 6.8477 O 0 0 0 0 0 0 -7.5288 -2.3055 4.9370 N 0 0 0 0 0 0 -8.6038 -3.0715 5.5445 C 0 0 0 0 0 0 -9.5798 -3.5867 4.5027 C 0 0 0 0 0 0 -10.1188 -2.7115 3.5337 C 0 0 0 0 0 0 -11.0224 -3.1950 2.5668 C 0 0 0 0 0 0 -11.3923 -4.5542 2.5662 C 0 0 0 0 0 0 -10.8616 -5.4286 3.5329 C 0 0 0 0 0 0 -9.9589 -4.9461 4.4994 C 0 0 0 0 0 0 -11.2184 -6.7338 3.5336 F 0 0 0 0 0 0 -4.5591 0.3412 7.2532 H 0 0 0 0 0 0 -3.8268 -1.2603 7.0306 H 0 0 0 0 0 0 -2.9088 0.2001 6.6160 H 0 0 0 0 0 0 -6.4779 -0.9392 2.7661 H 0 0 0 0 0 0 -2.5468 1.3164 2.5625 H 0 0 0 0 0 0 -3.0952 2.5505 0.1307 H 0 0 0 0 0 0 -2.5182 0.9598 -0.3289 H 0 0 0 0 0 0 -0.4361 0.4611 1.8422 H 0 0 0 0 0 0 1.9125 1.2137 2.0971 H 0 0 0 0 0 0 2.6709 3.3298 1.0191 H 0 0 0 0 0 0 -1.2718 3.9538 -0.5702 H 0 0 0 0 0 0 -7.4270 -2.3487 3.9358 H 0 0 0 0 0 0 -8.1759 -3.8996 6.1123 H 0 0 0 0 0 0 -9.1495 -2.4485 6.2562 H 0 0 0 0 0 0 -9.8482 -1.6646 3.5324 H 0 0 0 0 0 0 -11.4349 -2.5242 1.8269 H 0 0 0 0 0 0 -12.0850 -4.9305 1.8280 H 0 0 0 0 0 0 -9.5613 -5.6311 5.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC02798368 > -12.9145 > 0.000100826 > 1 > ZINC02798368-2718 $$$$ ZINC02798371 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1571 0.9705 -2.2869 C 0 0 0 0 0 0 -2.8692 0.5810 -1.0179 C 0 0 0 0 0 0 -4.1393 0.0592 -1.0310 C 0 0 0 0 0 0 -4.7288 -0.2299 0.5762 S 0 0 0 0 0 0 -3.2453 0.3489 1.3037 C 0 0 0 0 0 0 -2.3425 0.7126 0.3199 C 0 0 0 0 0 0 -0.9712 1.2213 0.6522 C 0 0 0 0 0 0 -0.7316 1.9546 1.6052 O 0 0 0 0 0 0 0.0126 0.7503 -0.1039 N 0 0 0 0 0 0 -3.0453 0.4263 2.6488 N 0 0 0 0 0 0 -3.7656 -0.0707 3.6651 C 0 0 0 0 0 0 -4.7803 -0.7622 3.5658 O 0 0 0 0 0 0 -3.1884 0.2829 5.0065 C 0 0 0 0 0 0 -3.8112 -0.1464 6.2133 C 0 0 0 0 0 0 -3.0114 0.3619 7.1973 C 0 0 0 0 0 0 -1.9836 1.0449 6.5782 N 0 0 0 0 0 0 -2.0888 0.9955 5.2336 N 0 0 0 0 0 0 -0.8742 1.7693 7.1668 C 0 0 0 0 0 0 -0.9521 1.6505 8.5524 O 0 0 0 0 0 0 0.0134 2.2752 9.3145 C 0 0 0 0 0 0 1.0846 3.0356 8.7778 C 0 0 0 0 0 0 2.0283 3.6414 9.6309 C 0 0 0 0 0 0 1.9159 3.4965 11.0263 C 0 0 0 0 0 0 0.8568 2.7440 11.5671 C 0 0 0 0 0 0 -0.0872 2.1381 10.7166 C 0 0 0 0 0 0 -1.1000 1.4175 11.2550 F 0 0 0 0 0 0 -5.0063 -0.2450 -2.2094 C 0 0 0 0 0 0 -1.5244 0.1614 -2.6511 H 0 0 0 0 0 0 -2.8577 1.2178 -3.0845 H 0 0 0 0 0 0 -1.5330 1.8533 -2.1464 H 0 0 0 0 0 0 -0.1988 0.0902 -0.8330 H 0 0 0 0 0 0 0.9546 1.0298 0.1147 H 0 0 0 0 0 0 -2.2326 0.9453 2.9658 H 0 0 0 0 0 0 -4.7099 -0.7357 6.3221 H 0 0 0 0 0 0 -3.0841 0.2985 8.2741 H 0 0 0 0 0 0 0.0512 1.3312 6.7894 H 0 0 0 0 0 0 -0.9560 2.8130 6.8591 H 0 0 0 0 0 0 1.2066 3.1714 7.7142 H 0 0 0 0 0 0 2.8405 4.2190 9.2128 H 0 0 0 0 0 0 2.6392 3.9609 11.6811 H 0 0 0 0 0 0 0.7617 2.6270 12.6362 H 0 0 0 0 0 0 -4.4697 -0.8436 -2.9455 H 0 0 0 0 0 0 -5.8936 -0.8044 -1.9111 H 0 0 0 0 0 0 -5.3394 0.6737 -2.6923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02798371 > 7.38396 > 5.72183e-05 > 1 > ZINC02798371-2719 $$$$ ZINC02798384 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.6000 4.0926 11.1209 C 0 0 0 0 0 0 -9.5365 3.4325 11.9381 C 0 0 0 0 0 0 -9.7820 2.0595 11.7500 C 0 0 0 0 0 0 -9.0943 1.3483 10.7487 C 0 0 0 0 0 0 -8.1518 1.9981 9.9214 C 0 0 0 0 0 0 -7.9103 3.3827 10.1181 C 0 0 0 0 0 0 -7.5218 1.2295 8.9646 O 0 0 0 0 0 0 -6.5869 1.8466 8.1369 C 0 0 0 0 0 0 -6.0635 0.8582 7.2143 N 0 0 0 0 0 0 -6.4020 -0.4725 7.0708 C 0 0 0 0 0 0 -5.6350 -0.9796 6.0605 C 0 0 0 0 0 0 -4.8468 0.1283 5.6366 C 0 0 0 0 0 0 -5.1071 1.2285 6.3369 N 0 0 0 0 0 0 -3.8518 -0.0073 4.5191 C 0 0 0 0 0 0 -3.6658 -1.0855 3.9529 O 0 0 0 0 0 0 -3.2142 1.1430 4.2571 N 0 0 0 0 0 0 -2.2732 1.4365 3.3169 C 0 0 0 0 0 0 -1.5004 2.5813 3.2593 C 0 0 0 0 0 0 -0.6395 2.6537 2.0975 C 0 0 0 0 0 0 -0.7205 1.5026 1.3374 C 0 0 0 0 0 0 -1.8909 0.3889 1.9754 S 0 0 0 0 0 0 -0.0334 1.1312 0.0606 C 0 0 0 0 0 0 -0.6550 1.7691 -1.2003 C 0 0 0 0 0 0 -1.2770 3.1699 -1.0146 C 0 0 0 0 0 0 -0.2803 4.3150 -0.7622 C 0 0 0 0 0 0 0.7540 4.1106 0.3633 C 0 0 0 0 0 0 0.2105 3.8820 1.7921 C 0 0 0 0 0 0 -1.6086 3.6440 4.3123 C 0 0 0 0 0 0 -2.6740 4.0264 4.7828 O 0 0 0 0 0 0 -0.4560 4.0972 4.7896 N 0 0 0 0 0 0 -9.3435 0.0273 10.5821 F 0 0 0 0 0 0 -8.4097 5.1471 11.2628 H 0 0 0 0 0 0 -10.0659 3.9764 12.7072 H 0 0 0 0 0 0 -10.4987 1.5439 12.3716 H 0 0 0 0 0 0 -7.2011 3.9262 9.5132 H 0 0 0 0 0 0 -5.7512 2.2396 8.7182 H 0 0 0 0 0 0 -7.0499 2.6405 7.5486 H 0 0 0 0 0 0 -7.1531 -0.9382 7.6936 H 0 0 0 0 0 0 -5.6277 -1.9865 5.6695 H 0 0 0 0 0 0 -3.5090 1.8979 4.8681 H 0 0 0 0 0 0 -0.0669 0.0475 -0.0604 H 0 0 0 0 0 0 1.0310 1.3373 0.1339 H 0 0 0 0 0 0 0.0663 1.7666 -2.0180 H 0 0 0 0 0 0 -1.4654 1.1144 -1.5238 H 0 0 0 0 0 0 -1.8378 3.4125 -1.9181 H 0 0 0 0 0 0 -2.0316 3.1506 -0.2277 H 0 0 0 0 0 0 0.2628 4.5072 -1.6884 H 0 0 0 0 0 0 -0.8463 5.2259 -0.5625 H 0 0 0 0 0 0 1.4820 3.3541 0.0876 H 0 0 0 0 0 0 1.3511 5.0226 0.4002 H 0 0 0 0 0 0 1.0709 3.8822 2.4609 H 0 0 0 0 0 0 -0.3559 4.7781 2.0486 H 0 0 0 0 0 0 0.4072 3.7062 4.4515 H 0 0 0 0 0 0 -0.4854 4.7768 5.5317 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02798384 > 17.8378 > 6.31989e-05 > 1 > ZINC02798384-2720 $$$$ ZINC02798401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.1651 5.0248 -0.3281 C 0 0 0 0 0 0 2.6888 3.6733 -0.1030 N 0 0 0 0 0 0 3.3890 2.4844 0.0028 C 0 0 0 0 0 0 2.4999 1.4710 0.2350 C 0 0 0 0 0 0 1.2443 2.1436 0.2372 C 0 0 0 0 0 0 1.3600 3.4547 0.0319 N 0 0 0 0 0 0 -0.0342 1.3891 0.4572 C 0 0 0 0 0 0 -0.0602 0.1687 0.6138 O 0 0 0 0 0 0 -1.1156 2.1678 0.4655 N 0 0 0 0 0 0 -2.4788 1.7032 0.6489 C 0 0 0 0 0 0 -3.5048 2.7702 0.3026 C 0 0 0 0 0 0 -4.6529 2.9286 1.1081 C 0 0 0 0 0 0 -5.6112 3.9124 0.7926 C 0 0 0 0 0 0 -5.4297 4.7397 -0.3312 C 0 0 0 0 0 0 -4.2905 4.5823 -1.1420 C 0 0 0 0 0 0 -3.3307 3.5994 -0.8287 C 0 0 0 0 0 0 -6.3511 5.6838 -0.6332 F 0 0 0 0 0 0 4.8633 2.3192 -0.0697 C 0 0 0 0 0 0 5.6310 3.2772 -0.0023 O 0 0 0 0 0 0 5.2999 1.0695 -0.2581 N 0 0 0 0 0 0 6.7001 0.6992 -0.3763 C 0 0 0 0 0 0 6.8854 -0.8074 -0.3364 C 0 0 0 0 0 0 6.2865 -1.5731 0.6887 C 0 0 0 0 0 0 6.4593 -2.9712 0.7217 C 0 0 0 0 0 0 7.2318 -3.6100 -0.2660 C 0 0 0 0 0 0 7.8340 -2.8507 -1.2866 C 0 0 0 0 0 0 7.6631 -1.4523 -1.3219 C 0 0 0 0 0 0 7.3970 -4.9526 -0.2335 F 0 0 0 0 0 0 3.7754 5.3430 0.5174 H 0 0 0 0 0 0 3.7703 5.0559 -1.2343 H 0 0 0 0 0 0 2.3276 5.7144 -0.4392 H 0 0 0 0 0 0 2.6840 0.4187 0.3894 H 0 0 0 0 0 0 -0.9351 3.1547 0.3397 H 0 0 0 0 0 0 -2.6606 0.8297 0.0196 H 0 0 0 0 0 0 -2.6037 1.3796 1.6836 H 0 0 0 0 0 0 -4.8048 2.2990 1.9730 H 0 0 0 0 0 0 -6.4888 4.0362 1.4098 H 0 0 0 0 0 0 -4.1582 5.2169 -2.0058 H 0 0 0 0 0 0 -2.4657 3.4838 -1.4661 H 0 0 0 0 0 0 4.6106 0.3403 -0.3459 H 0 0 0 0 0 0 7.1015 1.1103 -1.3043 H 0 0 0 0 0 0 7.2732 1.1432 0.4403 H 0 0 0 0 0 0 5.6994 -1.0926 1.4583 H 0 0 0 0 0 0 6.0035 -3.5587 1.5051 H 0 0 0 0 0 0 8.4273 -3.3465 -2.0406 H 0 0 0 0 0 0 8.1313 -0.8811 -2.1108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02798401 > -10.9483 > 0.000117206 > 1 > ZINC02798401-2721 $$$$ ZINC02798552 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.6685 10.3013 -0.6404 C 0 0 0 0 0 0 3.6203 9.1668 -0.3006 C 0 0 0 0 0 0 4.9625 9.4851 -0.0105 C 0 0 0 0 0 0 5.8788 8.4730 0.3179 C 0 0 0 0 0 0 5.4615 7.1323 0.3591 C 0 0 0 0 0 0 4.1206 6.7893 0.0639 C 0 0 0 0 0 0 3.1926 7.8126 -0.2673 C 0 0 0 0 0 0 1.7465 7.4363 -0.5812 C 0 0 0 0 0 0 3.6452 5.4493 0.1093 N 0 0 0 0 0 0 4.2968 4.2812 0.1909 C 0 0 0 0 0 0 5.5162 4.1272 0.2621 O 0 0 0 0 0 0 3.3546 3.1112 0.1807 C 0 0 0 0 0 0 3.8382 1.7754 0.2739 C 0 0 0 0 0 0 2.7075 1.0107 0.2317 C 0 0 0 0 0 0 1.6336 1.8717 0.1194 N 0 0 0 0 0 0 2.0271 3.1635 0.0869 N 0 0 0 0 0 0 0.2182 1.5665 0.0376 C 0 0 0 0 0 0 0.0622 0.1834 0.0865 O 0 0 0 0 0 0 -1.2139 -0.3358 0.0238 C 0 0 0 0 0 0 -2.3870 0.4518 -0.0877 C 0 0 0 0 0 0 -3.6544 -0.1608 -0.1458 C 0 0 0 0 0 0 -3.7811 -1.5676 -0.0942 C 0 0 0 0 0 0 -2.6108 -2.3496 0.0169 C 0 0 0 0 0 0 -1.3436 -1.7415 0.0752 C 0 0 0 0 0 0 0.0606 -2.7376 0.2110 Cl 0 0 0 0 0 0 -5.1096 -2.2088 -0.1552 N 0 3 0 0 0 0 -6.0954 -1.4853 -0.2518 O 0 0 0 0 0 0 -5.1636 -3.4329 -0.1064 O 0 5 0 0 0 0 2.3001 10.1983 -1.6613 H 0 0 0 0 0 0 1.8192 10.3077 0.0431 H 0 0 0 0 0 0 3.1600 11.2715 -0.5629 H 0 0 0 0 0 0 5.2999 10.5114 -0.0346 H 0 0 0 0 0 0 6.9049 8.7236 0.5435 H 0 0 0 0 0 0 6.1935 6.3865 0.6281 H 0 0 0 0 0 0 1.2579 7.0536 0.3152 H 0 0 0 0 0 0 1.1485 8.2660 -0.9517 H 0 0 0 0 0 0 1.7144 6.6619 -1.3482 H 0 0 0 0 0 0 2.6484 5.3096 0.0307 H 0 0 0 0 0 0 4.8636 1.4455 0.3583 H 0 0 0 0 0 0 2.5764 -0.0619 0.2717 H 0 0 0 0 0 0 -0.1579 1.9680 -0.9047 H 0 0 0 0 0 0 -0.2775 2.0448 0.8839 H 0 0 0 0 0 0 -2.3459 1.5295 -0.1309 H 0 0 0 0 0 0 -4.5378 0.4567 -0.2308 H 0 0 0 0 0 0 -2.6796 -3.4270 0.0583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02798552 > 14.5263 > 7.33891e-05 > 1 > ZINC02798552-2722 $$$$ ZINC02798635 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3175 3.8801 -4.7485 C 0 0 0 0 0 0 -0.7089 3.8477 -3.3608 C 0 0 0 0 0 0 -0.3796 2.6196 -2.7543 C 0 0 0 0 0 0 0.1991 2.6028 -1.4707 C 0 0 0 0 0 0 0.4624 3.8102 -0.7936 C 0 0 0 0 0 0 0.1434 5.0494 -1.4003 C 0 0 0 0 0 0 -0.4551 5.0519 -2.6759 C 0 0 0 0 0 0 0.3836 6.2786 -0.8329 O 0 0 0 0 0 0 1.1564 6.3517 0.3619 C 0 0 0 0 0 0 1.4791 7.8006 0.5710 C 0 0 0 0 0 0 2.1251 8.5138 1.5441 C 0 0 0 0 0 0 2.1322 9.8739 1.1124 C 0 0 0 0 0 0 1.4842 9.9006 -0.0913 C 0 0 0 0 0 0 1.0805 8.6430 -0.4189 O 0 0 0 0 0 0 1.1881 10.9815 -1.0480 C 0 0 0 0 0 0 1.6706 12.1078 -0.9543 O 0 0 0 0 0 0 0.3571 10.6120 -2.0236 N 0 0 0 0 0 0 0.1136 11.4190 -3.1498 N 0 0 0 0 0 0 -0.1746 10.9664 -4.3906 C 0 0 0 0 0 0 -0.7930 11.9872 -5.5432 S 0 0 0 0 0 0 0.1290 9.6447 -4.5088 N 0 0 0 0 0 0 -0.2204 8.7017 -5.5129 C 0 0 0 0 0 0 -1.2106 8.7518 -6.4537 C 0 0 0 0 0 0 -1.1519 7.5448 -7.1198 N 0 0 0 0 0 0 -0.1807 6.7371 -6.6340 N 0 0 0 0 0 0 0.3932 7.4281 -5.6622 C 0 0 0 0 0 0 1.5348 6.8266 -4.8965 C 0 0 0 0 0 0 -1.9746 7.0745 -8.2119 C 0 0 0 0 0 0 -1.9219 4.7767 -4.8915 H 0 0 0 0 0 0 -0.5314 3.8828 -5.5044 H 0 0 0 0 0 0 -1.9555 3.0123 -4.9169 H 0 0 0 0 0 0 -0.5688 1.6888 -3.2701 H 0 0 0 0 0 0 0.4465 1.6594 -1.0061 H 0 0 0 0 0 0 0.9081 3.7586 0.1877 H 0 0 0 0 0 0 -0.7086 5.9938 -3.1400 H 0 0 0 0 0 0 0.5909 5.9598 1.2081 H 0 0 0 0 0 0 2.0826 5.7833 0.2667 H 0 0 0 0 0 0 2.5528 8.1066 2.4490 H 0 0 0 0 0 0 2.5622 10.7324 1.6087 H 0 0 0 0 0 0 -0.1013 9.7127 -2.0639 H 0 0 0 0 0 0 0.0446 12.3985 -2.8993 H 0 0 0 0 0 0 0.7221 9.2779 -3.7821 H 0 0 0 0 0 0 -1.9390 9.5104 -6.7007 H 0 0 0 0 0 0 1.5234 5.7378 -4.9573 H 0 0 0 0 0 0 2.4897 7.1708 -5.2926 H 0 0 0 0 0 0 1.4917 7.0957 -3.8415 H 0 0 0 0 0 0 -1.3438 6.8299 -9.0670 H 0 0 0 0 0 0 -2.5198 6.1825 -7.9029 H 0 0 0 0 0 0 -2.6874 7.8453 -8.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02798635 > -15.6149 > 9.32205e-05 > 1 > ZINC02798635-2723 $$$$ ZINC02798801 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.5762 -2.2196 1.9521 C 0 0 0 0 0 0 -6.6111 -3.3515 2.2641 C 0 0 0 0 0 0 -6.3073 -3.6415 3.6113 C 0 0 0 0 0 0 -5.4182 -4.6835 3.9341 C 0 0 0 0 0 0 -4.8267 -5.4449 2.9103 C 0 0 0 0 0 0 -5.1239 -5.1622 1.5642 C 0 0 0 0 0 0 -6.0134 -4.1174 1.2306 C 0 0 0 0 0 0 -6.2968 -3.8318 -0.2401 C 0 0 0 0 0 0 -5.5879 -2.6568 -0.7219 N 0 0 0 0 0 0 -4.4512 -2.0542 -0.2161 C 0 0 0 0 0 0 -4.1915 -0.9927 -1.0317 C 0 0 0 0 0 0 -5.1979 -1.0263 -2.0396 C 0 0 0 0 0 0 -6.0276 -2.0411 -1.8450 N 0 0 0 0 0 0 -3.0848 -0.1116 -0.8872 N 0 0 0 0 0 0 -2.9443 1.1720 -1.3134 C 0 0 0 0 0 0 -4.0935 2.1698 -1.9723 S 0 0 0 0 0 0 -1.6900 1.6269 -1.1053 N 0 0 0 0 0 0 -0.5594 0.8755 -0.7242 N 0 0 0 0 0 0 0.4112 1.4535 -0.0111 C 0 0 0 0 0 0 0.3109 2.6110 0.3924 O 0 0 0 0 0 0 1.6263 0.6360 0.1992 C 0 0 0 0 0 0 1.8049 -0.7795 0.1973 C 0 0 0 0 0 0 3.1261 -1.0012 0.4605 C 0 0 0 0 0 0 3.7811 0.1756 0.6349 O 0 0 0 0 0 0 2.8602 1.1690 0.4820 C 0 0 0 0 0 0 3.3863 2.5575 0.6492 C 0 0 0 0 0 0 -8.4611 -2.6002 1.4418 H 0 0 0 0 0 0 -7.9085 -1.7171 2.8608 H 0 0 0 0 0 0 -7.1056 -1.4705 1.3148 H 0 0 0 0 0 0 -6.7572 -3.0665 4.4080 H 0 0 0 0 0 0 -5.1938 -4.9004 4.9686 H 0 0 0 0 0 0 -4.1475 -6.2479 3.1581 H 0 0 0 0 0 0 -4.6639 -5.7546 0.7863 H 0 0 0 0 0 0 -7.3673 -3.6924 -0.3948 H 0 0 0 0 0 0 -6.0043 -4.6825 -0.8563 H 0 0 0 0 0 0 -3.9532 -2.4245 0.6684 H 0 0 0 0 0 0 -5.3475 -0.3833 -2.8951 H 0 0 0 0 0 0 -2.3345 -0.4515 -0.3091 H 0 0 0 0 0 0 -1.4500 2.6040 -1.2328 H 0 0 0 0 0 0 -0.4724 0.0017 -1.2192 H 0 0 0 0 0 0 1.0629 -1.5457 0.0307 H 0 0 0 0 0 0 3.7377 -1.8868 0.5621 H 0 0 0 0 0 0 2.9360 3.0372 1.5184 H 0 0 0 0 0 0 4.4677 2.5569 0.7870 H 0 0 0 0 0 0 3.1582 3.1664 -0.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02798801 > -9.20274 > 9.75149e-05 > 1 > ZINC02798801-2724 $$$$ ZINC02799058 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5651 -2.7730 -0.7727 C 0 0 0 0 0 0 -1.7398 -2.4754 0.1125 C 0 0 0 0 0 0 -2.1703 -1.2313 0.6477 C 0 0 0 0 0 0 -3.2893 -1.5073 1.3826 C 0 0 0 0 0 0 -3.4869 -2.8676 1.2605 N 0 0 0 0 0 0 -2.5398 -3.4572 0.4938 N 0 0 0 0 0 0 -4.5330 -3.6837 1.8356 C 0 0 0 0 0 0 -1.4803 -0.0052 0.4509 N 0 0 0 0 0 0 -1.8482 1.2795 0.7080 C 0 0 0 0 0 0 -3.3421 1.8637 1.1314 S 0 0 0 0 0 0 -0.7992 2.1192 0.5566 N 0 0 0 0 0 0 0.5476 1.7351 0.4048 N 0 0 0 0 0 0 1.2974 2.2044 -0.5938 C 0 0 0 0 0 0 0.9979 3.1913 -1.2615 O 0 0 0 0 0 0 2.5163 1.4168 -0.8471 C 0 0 0 0 0 0 3.6111 1.6498 -1.6317 C 0 0 0 0 0 0 4.4465 0.5016 -1.5093 C 0 0 0 0 0 0 3.7993 -0.3616 -0.6681 C 0 0 0 0 0 0 2.6307 0.1970 -0.2481 O 0 0 0 0 0 0 4.1087 -1.7321 -0.1479 C 0 0 0 0 0 0 2.9385 -2.2084 0.5118 O 0 0 0 0 0 0 2.9588 -3.4710 1.0603 C 0 0 0 0 0 0 4.0732 -4.3462 1.0097 C 0 0 0 0 0 0 3.9985 -5.6259 1.5952 C 0 0 0 0 0 0 2.8174 -6.0451 2.2336 C 0 0 0 0 0 0 1.7082 -5.1830 2.2893 C 0 0 0 0 0 0 1.7825 -3.9029 1.7076 C 0 0 0 0 0 0 2.7504 -7.2750 2.7932 F 0 0 0 0 0 0 -0.2651 -3.8185 -0.6961 H 0 0 0 0 0 0 -0.8079 -2.5737 -1.8161 H 0 0 0 0 0 0 0.2979 -2.1634 -0.5068 H 0 0 0 0 0 0 -3.9456 -0.8833 1.9714 H 0 0 0 0 0 0 -5.0771 -4.1955 1.0414 H 0 0 0 0 0 0 -4.0946 -4.4252 2.5038 H 0 0 0 0 0 0 -5.2287 -3.0620 2.3993 H 0 0 0 0 0 0 -0.5796 -0.1063 0.0124 H 0 0 0 0 0 0 -0.9048 3.1259 0.5880 H 0 0 0 0 0 0 0.8068 0.9506 0.9857 H 0 0 0 0 0 0 3.7757 2.5382 -2.2252 H 0 0 0 0 0 0 5.3972 0.3235 -1.9912 H 0 0 0 0 0 0 4.3777 -2.3875 -0.9775 H 0 0 0 0 0 0 4.9494 -1.6846 0.5455 H 0 0 0 0 0 0 4.9973 -4.0651 0.5291 H 0 0 0 0 0 0 4.8470 -6.2928 1.5562 H 0 0 0 0 0 0 0.8006 -5.5059 2.7780 H 0 0 0 0 0 0 0.9239 -3.2495 1.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02799058 > -18.5092 > 8.75868e-05 > 1 > ZINC02799058-2725 $$$$ ZINC02799782 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.6111 0.9496 -0.1373 C 0 0 0 0 0 0 1.5890 1.9155 -0.1965 C 0 0 0 0 0 0 0.2445 1.5198 -0.3115 C 0 0 0 0 0 0 -0.0804 0.1392 -0.3416 C 0 0 0 0 0 0 0.9467 -0.8236 -0.2939 C 0 0 0 0 0 0 2.3030 -0.4265 -0.1914 C 0 0 0 0 0 0 3.3960 -1.3335 -0.1294 N 0 0 0 0 0 0 3.4324 -2.6717 -0.2021 C 0 0 0 0 0 0 2.4659 -3.4201 -0.3443 O 0 0 0 0 0 0 4.8320 -3.2058 -0.0909 C 0 0 0 0 0 0 5.0931 -4.6044 -0.1425 C 0 0 0 0 0 0 6.4496 -4.6924 -0.0110 C 0 0 0 0 0 0 6.9347 -3.4050 0.1093 N 0 0 0 0 0 0 5.9434 -2.4885 0.0605 N 0 0 0 0 0 0 8.3028 -2.9520 0.2722 C 0 0 0 0 0 0 9.1365 -4.0674 0.2938 O 0 0 0 0 0 0 10.4934 -3.8699 0.4414 C 0 0 0 0 0 0 11.1006 -2.5960 0.5736 C 0 0 0 0 0 0 12.4974 -2.4836 0.7204 C 0 0 0 0 0 0 13.3179 -3.6344 0.7388 C 0 0 0 0 0 0 12.7102 -4.9020 0.6069 C 0 0 0 0 0 0 11.3159 -5.0181 0.4601 C 0 0 0 0 0 0 10.6160 -6.5890 0.3019 Cl 0 0 0 0 0 0 14.7814 -3.5157 0.8927 N 0 3 0 0 0 0 15.2606 -2.3921 1.0036 O 0 0 0 0 0 0 15.4472 -4.5456 0.9022 O 0 5 0 0 0 0 -1.3875 -0.2845 -0.4257 O 0 0 0 0 0 0 -2.3518 0.7142 -0.1135 C 0 0 0 0 0 0 -1.9928 2.0178 -0.8431 C 0 0 0 0 0 0 -0.7306 2.4881 -0.3829 O 0 0 0 0 0 0 3.6364 1.2798 -0.0546 H 0 0 0 0 0 0 1.8349 2.9664 -0.1625 H 0 0 0 0 0 0 0.6585 -1.8627 -0.3282 H 0 0 0 0 0 0 4.3241 -0.9481 -0.0205 H 0 0 0 0 0 0 4.3809 -5.4085 -0.2589 H 0 0 0 0 0 0 7.1048 -5.5524 0.0070 H 0 0 0 0 0 0 8.5436 -2.3017 -0.5703 H 0 0 0 0 0 0 8.3643 -2.4011 1.2121 H 0 0 0 0 0 0 10.5200 -1.6862 0.5660 H 0 0 0 0 0 0 12.9423 -1.5033 0.8199 H 0 0 0 0 0 0 13.3144 -5.7976 0.6177 H 0 0 0 0 0 0 -3.3363 0.3633 -0.4231 H 0 0 0 0 0 0 -2.3881 0.8702 0.9657 H 0 0 0 0 0 0 -1.9592 1.8615 -1.9224 H 0 0 0 0 0 0 -2.7461 2.7816 -0.6501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02799782 > 25.5999 > 7.4558e-05 > 1 > ZINC02799782-2726 $$$$ ZINC02799788 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.8854 1.4611 4.5443 C 0 0 0 0 0 0 -3.3258 2.2735 3.3211 C 0 0 0 0 0 0 -2.3279 2.2278 2.2649 N 0 0 0 0 0 0 -2.0611 1.2636 1.3077 C 0 0 0 0 0 0 -1.0167 1.6927 0.5329 C 0 0 0 0 0 0 -0.6784 2.9431 1.1224 C 0 0 0 0 0 0 -1.4511 3.2519 2.1532 N 0 0 0 0 0 0 -2.7985 -0.0092 1.1010 C 0 0 0 0 0 0 -3.9506 -0.1531 1.5059 O 0 0 0 0 0 0 -2.0849 -0.9737 0.4941 N 0 0 0 0 0 0 -2.4628 -2.2933 0.1227 C 0 0 0 0 0 0 -3.5659 -2.9833 0.6792 C 0 0 0 0 0 0 -3.8615 -4.2949 0.2648 C 0 0 0 0 0 0 -3.0575 -4.9342 -0.6966 C 0 0 0 0 0 0 -1.9416 -4.2711 -1.2476 C 0 0 0 0 0 0 -1.6567 -2.9460 -0.8348 C 0 0 0 0 0 0 -1.1800 -4.9759 -2.2207 N 0 0 0 0 0 0 0.0500 -4.7159 -2.6959 C 0 0 0 0 0 0 0.7964 -3.8336 -2.2758 O 0 0 0 0 0 0 0.5276 -5.6763 -3.7482 C 0 0 0 0 0 0 -0.3585 -6.1953 -4.7229 C 0 0 0 0 0 0 0.1124 -7.0829 -5.7116 C 0 0 0 0 0 0 1.4706 -7.4516 -5.7417 C 0 0 0 0 0 0 2.3611 -6.9273 -4.7865 C 0 0 0 0 0 0 1.8922 -6.0391 -3.7979 C 0 0 0 0 0 0 2.0426 -8.5384 -6.9520 Cl 0 0 0 0 0 0 -1.9390 1.8332 4.9379 H 0 0 0 0 0 0 -3.6275 1.5250 5.3398 H 0 0 0 0 0 0 -2.7561 0.4083 4.2927 H 0 0 0 0 0 0 -4.2791 1.9133 2.9352 H 0 0 0 0 0 0 -3.4877 3.3142 3.6061 H 0 0 0 0 0 0 -0.5626 1.2131 -0.3203 H 0 0 0 0 0 0 0.0987 3.6361 0.8325 H 0 0 0 0 0 0 -1.1591 -0.6849 0.2224 H 0 0 0 0 0 0 -4.1979 -2.5326 1.4301 H 0 0 0 0 0 0 -4.7085 -4.8123 0.6917 H 0 0 0 0 0 0 -3.3042 -5.9426 -0.9962 H 0 0 0 0 0 0 -0.8219 -2.4077 -1.2565 H 0 0 0 0 0 0 -1.5961 -5.8161 -2.5869 H 0 0 0 0 0 0 -1.3999 -5.9075 -4.7338 H 0 0 0 0 0 0 -0.5649 -7.4777 -6.4550 H 0 0 0 0 0 0 3.4051 -7.2036 -4.8154 H 0 0 0 0 0 0 2.5840 -5.6334 -3.0722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02799788 > 21.4298 > 0.000116337 > 1 > ZINC02799788-2727 $$$$ ZINC02800231 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.5997 -2.8176 1.0803 C 0 0 0 0 0 0 3.3561 -2.0189 0.7491 C 0 0 0 0 0 0 2.1118 -2.6670 0.6164 C 0 0 0 0 0 0 0.9609 -1.9241 0.2929 C 0 0 0 0 0 0 1.0480 -0.5302 0.1087 C 0 0 0 0 0 0 2.2898 0.1326 0.2558 C 0 0 0 0 0 0 3.4421 -0.6239 0.5614 C 0 0 0 0 0 0 2.4082 1.6152 0.0516 C 0 0 0 0 0 0 3.4192 2.1027 -0.4522 O 0 0 0 0 0 0 1.3640 2.3293 0.5057 N 0 0 0 0 0 0 1.1706 3.7359 0.4424 C 0 0 0 0 0 0 -0.1531 4.2251 0.3658 C 0 0 0 0 0 0 -0.4127 5.6187 0.2935 C 0 0 0 0 0 0 0.6718 6.5164 0.3112 C 0 0 0 0 0 0 1.9882 6.0325 0.4167 C 0 0 0 0 0 0 2.2447 4.6528 0.4883 C 0 0 0 0 0 0 3.3642 7.1696 0.4069 S 0 0 0 0 0 0 2.8439 8.5234 0.6572 O 0 0 0 0 0 0 4.4215 6.6095 1.2631 O 0 0 0 0 0 0 3.9280 7.0953 -1.2918 C 0 0 0 0 0 0 4.8208 6.0779 -1.6853 C 0 0 0 0 0 0 5.2378 5.9975 -3.0296 C 0 0 0 0 0 0 4.7609 6.9302 -3.9729 C 0 0 0 0 0 0 3.8653 7.9439 -3.5756 C 0 0 0 0 0 0 3.4438 8.0267 -2.2326 C 0 0 0 0 0 0 5.2705 6.8294 -5.6166 Cl 0 0 0 0 0 0 -1.6714 6.1705 0.1986 O 0 0 0 0 0 0 -2.7932 5.2995 0.2000 C 0 0 0 0 0 0 5.0956 -3.1374 0.1636 H 0 0 0 0 0 0 5.3031 -2.2192 1.6602 H 0 0 0 0 0 0 4.3513 -3.7039 1.6646 H 0 0 0 0 0 0 2.0373 -3.7366 0.7519 H 0 0 0 0 0 0 0.0119 -2.4279 0.1781 H 0 0 0 0 0 0 0.1567 0.0161 -0.1622 H 0 0 0 0 0 0 4.3972 -0.1243 0.6523 H 0 0 0 0 0 0 0.6060 1.7770 0.8722 H 0 0 0 0 0 0 -0.9647 3.5141 0.3465 H 0 0 0 0 0 0 0.4957 7.5813 0.2546 H 0 0 0 0 0 0 3.2705 4.3245 0.5792 H 0 0 0 0 0 0 5.1807 5.3657 -0.9558 H 0 0 0 0 0 0 5.9225 5.2206 -3.3380 H 0 0 0 0 0 0 3.5034 8.6567 -4.3023 H 0 0 0 0 0 0 2.7583 8.8010 -1.9186 H 0 0 0 0 0 0 -2.7749 4.6243 -0.6564 H 0 0 0 0 0 0 -2.8450 4.7169 1.1208 H 0 0 0 0 0 0 -3.7067 5.8904 0.1332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02800231 > 18.3438 > 0.000124241 > 1 > ZINC02800231-2728 $$$$ ZINC02801994 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.4908 6.3271 -0.4889 C 0 0 0 0 0 0 7.5188 7.2917 -0.5079 C 0 0 0 0 0 0 7.2611 8.6315 -0.1349 C 0 0 0 0 0 0 5.9485 8.9871 0.2522 C 0 0 0 0 0 0 4.9193 8.0245 0.2712 C 0 0 0 0 0 0 5.1833 6.6846 -0.0853 C 0 0 0 0 0 0 4.0681 5.6774 -0.0758 C 0 0 0 0 0 0 2.9180 6.0222 -0.3396 O 0 0 0 0 0 0 4.4322 4.4431 0.3146 N 0 0 0 0 0 0 3.6566 3.2553 0.4222 C 0 0 0 0 0 0 4.2566 2.1511 1.0640 C 0 0 0 0 0 0 3.5596 0.9364 1.2006 C 0 0 0 0 0 0 2.2506 0.7824 0.7022 C 0 0 0 0 0 0 1.6568 1.9016 0.0513 C 0 0 0 0 0 0 2.3439 3.1211 -0.0917 C 0 0 0 0 0 0 0.0331 1.4778 -0.4867 S 0 0 0 0 0 0 0.2806 -0.1359 0.1879 C 0 0 0 0 0 0 1.4634 -0.3587 0.7755 N 0 0 0 0 0 0 -0.7511 -1.1045 0.0999 N 0 0 0 0 0 0 -0.7551 -2.3969 0.4703 C 0 0 0 0 0 0 0.1994 -2.9959 0.9613 O 0 0 0 0 0 0 -2.0726 -3.1522 0.2351 C 0 0 0 0 0 0 -2.6538 -3.6727 1.5673 C 0 0 0 0 0 0 -3.9619 -4.4519 1.3462 C 0 0 0 0 0 0 -3.7581 -5.6082 0.3543 C 0 0 0 0 0 0 -3.1732 -5.1059 -0.9753 C 0 0 0 0 0 0 -1.8672 -4.3250 -0.7478 C 0 0 0 0 0 0 8.3407 9.6405 -0.1554 N 0 3 0 0 0 0 8.0660 10.7904 0.1721 O 0 0 0 0 0 0 9.4629 9.2795 -0.4960 O 0 5 0 0 0 0 6.7152 5.3178 -0.8036 H 0 0 0 0 0 0 8.5125 7.0023 -0.8197 H 0 0 0 0 0 0 5.7251 10.0067 0.5331 H 0 0 0 0 0 0 3.9186 8.3160 0.5613 H 0 0 0 0 0 0 5.3970 4.3714 0.5944 H 0 0 0 0 0 0 5.2582 2.2228 1.4637 H 0 0 0 0 0 0 4.0192 0.0940 1.6947 H 0 0 0 0 0 0 1.8398 3.9301 -0.5993 H 0 0 0 0 0 0 -1.6085 -0.7735 -0.3092 H 0 0 0 0 0 0 -2.7976 -2.4657 -0.2043 H 0 0 0 0 0 0 -1.9261 -4.3201 2.0608 H 0 0 0 0 0 0 -2.8309 -2.8411 2.2507 H 0 0 0 0 0 0 -4.7336 -3.7781 0.9717 H 0 0 0 0 0 0 -4.3276 -4.8400 2.2978 H 0 0 0 0 0 0 -4.7051 -6.1192 0.1766 H 0 0 0 0 0 0 -3.0866 -6.3490 0.7912 H 0 0 0 0 0 0 -3.9009 -4.4686 -1.4794 H 0 0 0 0 0 0 -2.9894 -5.9498 -1.6416 H 0 0 0 0 0 0 -1.4881 -3.9547 -1.7013 H 0 0 0 0 0 0 -1.1034 -5.0026 -0.3610 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02801994 > 17.7967 > 0.000106987 > 1 > ZINC02801994-2729 $$$$ ZINC02802002 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.4347 1.4667 -0.1602 C 0 0 0 0 0 0 2.4973 0.0623 -0.1302 C 0 0 0 0 0 0 1.3113 -0.6956 -0.0478 C 0 0 0 0 0 0 0.0668 -0.0349 -0.0016 C 0 0 0 0 0 0 -0.0149 1.3808 -0.0392 C 0 0 0 0 0 0 1.1900 2.1216 -0.1111 C 0 0 0 0 0 0 -1.2702 2.0730 0.0253 N 0 0 0 0 0 0 -1.3598 3.4663 0.4562 C 0 0 0 0 0 0 -2.8515 3.7490 0.6610 C 0 0 0 0 0 0 -3.5675 2.6516 -0.1225 C 0 0 0 0 0 0 -2.4810 1.6165 -0.3564 C 0 0 0 0 0 0 -2.7431 0.5236 -0.8545 O 0 0 0 0 0 0 1.3395 -2.0392 -0.0061 N 0 0 0 0 0 0 2.4848 -2.9332 -0.0339 C 0 0 0 0 0 0 2.0673 -4.4028 0.0502 C 0 0 0 0 0 0 0.8739 -4.6899 0.1612 O 0 0 0 0 0 0 3.0543 -5.3075 -0.0036 N 0 0 0 0 0 0 2.8597 -6.6468 0.0596 N 0 0 0 0 0 0 3.8998 -7.3974 -0.0094 C 0 0 0 0 0 0 3.8397 -8.8376 0.0453 C 0 0 0 0 0 0 4.8869 -9.7220 -0.0205 C 0 0 0 0 0 0 4.4751 -11.0856 0.0637 C 0 0 0 0 0 0 3.1177 -11.2235 0.1928 C 0 0 0 0 0 0 2.3142 -9.6768 0.2137 S 0 0 0 0 0 0 3.3458 2.0430 -0.2216 H 0 0 0 0 0 0 3.4615 -0.4210 -0.1679 H 0 0 0 0 0 0 -0.8287 -0.6333 0.0761 H 0 0 0 0 0 0 1.1815 3.2007 -0.1404 H 0 0 0 0 0 0 -0.7908 3.6411 1.3705 H 0 0 0 0 0 0 -0.9580 4.1103 -0.3276 H 0 0 0 0 0 0 -3.1064 3.6726 1.7192 H 0 0 0 0 0 0 -3.1295 4.7483 0.3241 H 0 0 0 0 0 0 -4.4072 2.2253 0.4268 H 0 0 0 0 0 0 -3.9256 3.0128 -1.0867 H 0 0 0 0 0 0 0.4655 -2.5579 0.0481 H 0 0 0 0 0 0 3.0442 -2.7743 -0.9566 H 0 0 0 0 0 0 3.1437 -2.7040 0.8044 H 0 0 0 0 0 0 4.0079 -4.9978 -0.0978 H 0 0 0 0 0 0 4.8951 -6.9634 -0.1150 H 0 0 0 0 0 0 5.9253 -9.4432 -0.1253 H 0 0 0 0 0 0 5.1792 -11.9048 0.0269 H 0 0 0 0 0 0 2.5361 -12.1307 0.2768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC02802002 > 30.2404 > 9.74326e-05 > 1 > ZINC02802002-2730 $$$$ ZINC02802119 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.9033 0.0524 -0.3689 C 0 0 0 0 0 0 6.7535 0.9253 -0.2802 N 0 0 0 0 0 0 5.4271 0.5845 -0.1035 C 0 0 0 0 0 0 4.7361 1.7636 -0.0859 C 0 0 0 0 0 0 5.7175 2.7855 -0.2591 C 0 0 0 0 0 0 6.9357 2.2639 -0.3755 N 0 0 0 0 0 0 5.3933 4.2543 -0.3015 C 0 0 0 0 0 0 4.2533 4.7028 -0.1992 O 0 0 0 0 0 0 6.4586 5.0267 -0.4603 N 0 0 0 0 0 0 3.3365 1.9571 0.0717 N 0 0 0 0 0 0 2.3844 1.0278 0.2284 C 0 0 0 0 0 0 2.5977 -0.1844 0.2569 O 0 0 0 0 0 0 1.0161 1.5626 0.3678 C 0 0 0 0 0 0 -0.1785 0.9214 0.5469 C 0 0 0 0 0 0 -1.1760 1.9341 0.6173 C 0 0 0 0 0 0 -0.5227 3.1270 0.4789 C 0 0 0 0 0 0 0.8141 2.9138 0.3222 O 0 0 0 0 0 0 -0.9704 4.5512 0.4530 C 0 0 0 0 0 0 -2.1069 4.6362 1.3000 O 0 0 0 0 0 0 -2.7360 5.8550 1.4393 C 0 0 0 0 0 0 -2.2814 7.0553 0.8349 C 0 0 0 0 0 0 -2.9815 8.2625 1.0281 C 0 0 0 0 0 0 -4.1409 8.2878 1.8249 C 0 0 0 0 0 0 -4.5992 7.1022 2.4284 C 0 0 0 0 0 0 -3.9015 5.8942 2.2370 C 0 0 0 0 0 0 -4.5516 4.3066 3.0647 Br 0 0 0 0 0 0 8.6052 0.2863 0.4319 H 0 0 0 0 0 0 7.5931 -0.9887 -0.2764 H 0 0 0 0 0 0 8.3974 0.1917 -1.3307 H 0 0 0 0 0 0 5.1015 -0.4420 -0.0078 H 0 0 0 0 0 0 7.3402 4.5362 -0.5320 H 0 0 0 0 0 0 6.3686 6.0258 -0.5021 H 0 0 0 0 0 0 3.0113 2.9176 0.0656 H 0 0 0 0 0 0 -0.3060 -0.1491 0.6193 H 0 0 0 0 0 0 -2.2407 1.8135 0.7587 H 0 0 0 0 0 0 -0.1707 5.1996 0.8141 H 0 0 0 0 0 0 -1.2227 4.8413 -0.5678 H 0 0 0 0 0 0 -1.3960 7.0794 0.2185 H 0 0 0 0 0 0 -2.6267 9.1718 0.5639 H 0 0 0 0 0 0 -4.6782 9.2136 1.9737 H 0 0 0 0 0 0 -5.4884 7.1132 3.0411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC02802119 > 5.7256 > 9.95187e-05 > 1 > ZINC02802119-2731 $$$$ ZINC02802440 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.0462 5.1209 -0.7238 C 0 0 0 0 0 0 -0.6959 4.2171 0.3537 N 0 0 0 0 0 0 -1.4132 3.1525 0.8679 C 0 0 0 0 0 0 -0.6544 2.6137 1.8714 C 0 0 0 0 0 0 0.5146 3.4232 1.8974 C 0 0 0 0 0 0 0.4803 4.3838 0.9914 N 0 0 0 0 0 0 -2.7583 2.7580 0.3487 C 0 0 0 0 0 0 -3.5767 2.1558 1.3980 N 0 0 0 0 0 0 -4.8210 1.6529 1.2132 C 0 0 0 0 0 0 -5.6210 1.6344 -0.2536 S 0 0 0 0 0 0 -5.2887 1.2139 2.4111 N 0 0 0 0 0 0 -6.4976 0.5249 2.7111 C 0 0 0 0 0 0 -7.2700 -0.3540 1.8969 C 0 0 0 0 0 0 -8.3013 -0.8407 2.5719 N 0 0 0 0 0 0 -8.2093 -0.2962 3.8083 N 0 0 0 0 0 0 -7.1096 0.5290 3.9301 C 0 0 0 0 0 0 -9.2080 -0.6218 4.8095 C 0 0 0 0 0 0 -10.0944 0.5793 5.1036 C 0 0 0 0 0 0 -11.1935 0.8374 4.2560 C 0 0 0 0 0 0 -12.0363 1.9396 4.4945 C 0 0 0 0 0 0 -11.7842 2.7937 5.5842 C 0 0 0 0 0 0 -10.6862 2.5460 6.4301 C 0 0 0 0 0 0 -9.8389 1.4453 6.1944 C 0 0 0 0 0 0 -8.4922 1.1958 7.2490 Cl 0 0 0 0 0 0 -1.3511 4.5502 -1.6011 H 0 0 0 0 0 0 -1.8670 5.7655 -0.4095 H 0 0 0 0 0 0 -0.1917 5.7438 -0.9923 H 0 0 0 0 0 0 -0.8828 1.7603 2.4907 H 0 0 0 0 0 0 1.3799 3.3426 2.5400 H 0 0 0 0 0 0 -3.2784 3.6296 -0.0515 H 0 0 0 0 0 0 -2.6343 2.0530 -0.4748 H 0 0 0 0 0 0 -3.1587 2.1324 2.3133 H 0 0 0 0 0 0 -4.7322 1.4416 3.2176 H 0 0 0 0 0 0 -7.1213 -0.6665 0.8733 H 0 0 0 0 0 0 -6.8770 1.0380 4.8538 H 0 0 0 0 0 0 -9.8233 -1.4480 4.4492 H 0 0 0 0 0 0 -8.7067 -0.9868 5.7053 H 0 0 0 0 0 0 -11.3857 0.1897 3.4116 H 0 0 0 0 0 0 -12.8741 2.1303 3.8385 H 0 0 0 0 0 0 -12.4294 3.6405 5.7685 H 0 0 0 0 0 0 -10.4900 3.2049 7.2632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 M END > ZINC02802440 > -9.34076 > 4.37712e-05 > 1 > ZINC02802440-2732 $$$$ ZINC02804447 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7601 5.3702 6.0569 C 0 0 0 0 0 0 1.1729 3.9903 6.1094 C 0 0 0 0 0 0 -0.1802 3.5826 6.2337 C 0 0 0 0 0 0 -0.1875 2.2170 6.2375 C 0 0 0 0 0 0 1.1437 1.8517 6.0949 N 0 0 0 0 0 0 1.9644 2.9323 6.0145 N 0 0 0 0 0 0 1.7106 0.5101 6.0401 C 0 0 0 0 0 0 3.0018 0.5382 5.7028 F 0 0 0 0 0 0 1.5685 -0.0919 7.2211 F 0 0 0 0 0 0 -1.3039 1.2281 6.3604 C 0 0 0 0 0 0 -1.6174 4.6842 6.3552 S 0 0 0 0 0 0 -1.3876 5.5598 7.5127 O 0 0 0 0 0 0 -2.8236 3.8552 6.2125 O 0 0 0 0 0 0 -1.5280 5.6898 4.9652 N 0 0 0 0 0 0 -1.3268 5.3561 3.6885 C 0 0 0 0 0 0 -1.4462 4.0469 3.1493 C 0 0 0 0 0 0 -1.1373 4.2269 1.8307 C 0 0 0 0 0 0 -0.8768 5.5723 1.6441 N 0 0 0 0 0 0 -0.9864 6.2674 2.7980 N 0 0 0 0 0 0 -0.4830 6.2708 0.4305 C 0 0 0 0 0 0 -1.0476 5.6141 -0.8249 C 0 0 0 0 0 0 -0.1596 4.9198 -1.6756 C 0 0 0 0 0 0 -0.6286 4.2919 -2.8432 C 0 0 0 0 0 0 -1.9938 4.3520 -3.1726 C 0 0 0 0 0 0 -2.8943 5.0400 -2.3354 C 0 0 0 0 0 0 -2.4290 5.6778 -1.1541 C 0 0 0 0 0 0 -3.3629 6.3567 -0.3341 C 0 0 0 0 0 0 -4.7264 6.4001 -0.6823 C 0 0 0 0 0 0 -5.1764 5.7673 -1.8549 C 0 0 0 0 0 0 -4.2611 5.0885 -2.6798 C 0 0 0 0 0 0 1.3354 6.0060 6.8337 H 0 0 0 0 0 0 2.8405 5.3499 6.2028 H 0 0 0 0 0 0 1.5635 5.8404 5.0935 H 0 0 0 0 0 0 1.1896 -0.0804 5.2875 H 0 0 0 0 0 0 -0.9410 0.2149 6.5274 H 0 0 0 0 0 0 -1.9503 1.4839 7.2003 H 0 0 0 0 0 0 -1.9168 1.2244 5.4592 H 0 0 0 0 0 0 -1.4733 6.6741 5.1616 H 0 0 0 0 0 0 -1.7192 3.1269 3.6431 H 0 0 0 0 0 0 -1.0920 3.5216 1.0131 H 0 0 0 0 0 0 0.6064 6.2947 0.3930 H 0 0 0 0 0 0 -0.8110 7.3099 0.4833 H 0 0 0 0 0 0 0.8930 4.8648 -1.4371 H 0 0 0 0 0 0 0.0593 3.7648 -3.4885 H 0 0 0 0 0 0 -2.3462 3.8679 -4.0718 H 0 0 0 0 0 0 -3.0569 6.8511 0.5756 H 0 0 0 0 0 0 -5.4279 6.9204 -0.0462 H 0 0 0 0 0 0 -6.2229 5.8019 -2.1212 H 0 0 0 0 0 0 -4.6146 4.6045 -3.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02804447 > -7.83715 > 8.8709e-05 > 1 > ZINC02804447-2733 $$$$ ZINC02805610 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.3897 0.5101 -2.0491 C 0 0 0 0 0 0 3.5594 1.6081 -0.9907 C 0 0 0 0 0 0 2.5443 1.5177 0.0472 N 0 0 0 0 0 0 1.4909 2.3695 0.3469 C 0 0 0 0 0 0 0.8354 1.8187 1.4164 C 0 0 0 0 0 0 1.5672 0.6355 1.7068 C 0 0 0 0 0 0 2.5871 0.4630 0.8884 N 0 0 0 0 0 0 1.1997 3.6257 -0.4212 C 0 0 1 0 0 0 2.1552 4.0909 -0.6626 H 0 0 0 0 0 0 0.4517 3.3282 -1.7316 C 0 0 0 0 0 0 0.4192 4.5537 0.4032 N 0 0 0 0 0 0 0.4798 5.9093 0.3664 C 0 0 0 0 0 0 1.4274 6.8011 -0.6829 S 0 0 0 0 0 0 -0.3321 6.3961 1.3418 N 0 0 0 0 0 0 -0.6842 7.7445 1.6312 C 0 0 0 0 0 0 -0.8090 8.8578 0.7504 C 0 0 0 0 0 0 -1.2259 9.9328 1.4033 N 0 0 0 0 0 0 -1.3642 9.5418 2.6919 N 0 0 0 0 0 0 -1.0706 8.2012 2.8569 C 0 0 0 0 0 0 -1.8342 10.5050 3.6742 C 0 0 0 0 0 0 -1.3089 10.2016 5.0688 C 0 0 0 0 0 0 -2.1745 9.6997 6.0645 C 0 0 0 0 0 0 -1.6789 9.4125 7.3517 C 0 0 0 0 0 0 -0.3192 9.6256 7.6489 C 0 0 0 0 0 0 0.5463 10.1278 6.6585 C 0 0 0 0 0 0 0.0528 10.4166 5.3711 C 0 0 0 0 0 0 0.2852 9.2687 9.2239 Cl 0 0 0 0 0 0 3.4804 -0.4808 -1.6024 H 0 0 0 0 0 0 2.4126 0.5702 -2.5281 H 0 0 0 0 0 0 4.1507 0.5952 -2.8245 H 0 0 0 0 0 0 3.5258 2.5889 -1.4621 H 0 0 0 0 0 0 4.5391 1.5246 -0.5184 H 0 0 0 0 0 0 -0.0401 2.1889 1.9244 H 0 0 0 0 0 0 1.3890 -0.0985 2.4797 H 0 0 0 0 0 0 0.2598 4.2405 -2.2971 H 0 0 0 0 0 0 1.0345 2.6678 -2.3735 H 0 0 0 0 0 0 -0.5062 2.8430 -1.5429 H 0 0 0 0 0 0 -0.1804 4.1127 1.0789 H 0 0 0 0 0 0 -0.7069 5.7232 1.9885 H 0 0 0 0 0 0 -0.6379 8.9250 -0.3146 H 0 0 0 0 0 0 -1.1522 7.7124 3.8168 H 0 0 0 0 0 0 -1.5101 11.5040 3.3776 H 0 0 0 0 0 0 -2.9246 10.5066 3.6623 H 0 0 0 0 0 0 -3.2203 9.5340 5.8484 H 0 0 0 0 0 0 -2.3405 9.0300 8.1153 H 0 0 0 0 0 0 1.5891 10.2915 6.8884 H 0 0 0 0 0 0 0.7227 10.7999 4.6137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02805610 > 8_R_11_4_10_9 > -1.29416 > 8.99862e-05 > 1 > 8_R_11_4_10_9 > 8_R_11_4_10_9 > ZINC02805610-2734 $$$$ ZINC02805892 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.3354 9.9878 -1.2874 C 0 0 0 0 0 0 -2.9504 9.8374 -0.6660 C 0 0 0 0 0 0 -2.0858 10.8696 -0.6441 C 0 0 0 0 0 0 -2.5218 8.5663 -0.0751 C 0 0 0 0 0 0 -1.4269 8.3799 0.4543 O 0 0 0 0 0 0 -3.4753 7.6219 -0.1609 N 0 0 0 0 0 0 -3.4587 6.2725 0.2866 C 0 0 0 0 0 0 -4.7037 5.6399 0.4831 C 0 0 0 0 0 0 -4.7611 4.3012 0.9123 C 0 0 0 0 0 0 -3.5737 3.5804 1.1372 C 0 0 0 0 0 0 -2.3156 4.1867 0.9247 C 0 0 0 0 0 0 -2.2699 5.5335 0.4998 C 0 0 0 0 0 0 -1.0699 3.4334 1.1652 C 0 0 0 0 0 0 0.0103 4.0103 1.7261 C 0 0 0 0 0 0 -1.0971 2.1214 0.7192 N 0 0 0 0 0 0 0.0028 1.2729 0.7825 N 0 0 0 0 0 0 -0.0054 0.0951 0.1462 C 0 0 0 0 0 0 -0.9920 -0.3082 -0.4754 O 0 0 0 0 0 0 1.2242 -0.7606 0.3028 C 0 0 0 0 0 0 2.4930 -0.1485 0.4464 C 0 0 0 0 0 0 3.6554 -0.9265 0.5958 C 0 0 0 0 0 0 3.5698 -2.3292 0.5945 C 0 0 0 0 0 0 2.3200 -2.9529 0.4304 C 0 0 0 0 0 0 1.1521 -2.1810 0.2745 C 0 0 0 0 0 0 -0.0264 -2.8479 0.0961 O 0 0 0 0 0 0 5.1857 -0.1547 0.7805 Cl 0 0 0 0 0 0 -5.1161 9.8140 -0.5457 H 0 0 0 0 0 0 -4.4791 10.9942 -1.6822 H 0 0 0 0 0 0 -4.4682 9.2907 -2.1159 H 0 0 0 0 0 0 -1.1002 10.7778 -0.2066 H 0 0 0 0 0 0 -2.3458 11.8295 -1.0638 H 0 0 0 0 0 0 -4.3410 7.9504 -0.5552 H 0 0 0 0 0 0 -5.6261 6.1777 0.3191 H 0 0 0 0 0 0 -5.7180 3.8272 1.0762 H 0 0 0 0 0 0 -3.6348 2.5595 1.4857 H 0 0 0 0 0 0 -1.3052 5.9839 0.3224 H 0 0 0 0 0 0 -0.0168 5.0437 2.0436 H 0 0 0 0 0 0 0.9374 3.4839 1.8874 H 0 0 0 0 0 0 -1.8789 1.7816 0.1670 H 0 0 0 0 0 0 0.7738 1.5891 1.3493 H 0 0 0 0 0 0 2.5946 0.9265 0.4352 H 0 0 0 0 0 0 4.4623 -2.9263 0.7096 H 0 0 0 0 0 0 2.2560 -4.0315 0.4162 H 0 0 0 0 0 0 -0.7261 -2.2632 -0.1815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC02805892 > 0.421731 > 0.000111622 > 1 > ZINC02805892-2735 $$$$ ZINC02806624 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2367 -2.6945 -0.9405 C 0 0 0 0 0 0 2.4536 -2.5783 0.3735 C 0 0 0 0 0 0 1.1019 -2.1031 0.1530 N 0 0 0 0 0 0 -0.0840 -2.7878 0.3220 C 0 0 0 0 0 0 -1.0841 -1.9110 -0.0024 C 0 0 0 0 0 0 -0.4136 -0.7033 -0.3749 C 0 0 0 0 0 0 0.9056 -0.8316 -0.2671 N 0 0 0 0 0 0 -1.1346 0.5392 -0.8293 C 0 0 0 0 0 0 -2.3631 0.5688 -0.9461 O 0 0 0 0 0 0 -0.2919 1.5518 -1.0793 N 0 0 0 0 0 0 -0.5367 2.8782 -1.5253 C 0 0 0 0 0 0 0.5923 3.6794 -1.8023 C 0 0 0 0 0 0 0.4380 5.0074 -2.2446 C 0 0 0 0 0 0 -0.8498 5.5491 -2.4123 C 0 0 0 0 0 0 -1.9820 4.7605 -2.1355 C 0 0 0 0 0 0 -1.8299 3.4319 -1.6930 C 0 0 0 0 0 0 -2.5031 -2.0899 -0.0195 N 0 0 0 0 0 0 -3.3069 -3.1025 0.4086 C 0 0 0 0 0 0 -2.7965 -4.5139 1.1562 S 0 0 0 0 0 0 -4.5829 -2.7328 0.1192 N 0 0 0 0 0 0 -5.7744 -3.3288 0.3107 C 0 0 0 0 0 0 -6.0087 -4.4219 0.8279 O 0 0 0 0 0 0 -6.8881 -2.4658 -0.2088 C 0 0 0 0 0 0 -8.2503 -2.8726 -0.1188 C 0 0 0 0 0 0 -8.9419 -1.8408 -0.6871 C 0 0 0 0 0 0 -8.0157 -0.8967 -1.0795 N 0 0 0 0 0 0 -6.7542 -1.2754 -0.7887 N 0 0 0 0 0 0 -8.2370 0.3764 -1.7288 C 0 0 0 0 0 0 2.7444 -3.3792 -1.6315 H 0 0 0 0 0 0 3.3222 -1.7261 -1.4343 H 0 0 0 0 0 0 4.2453 -3.0666 -0.7612 H 0 0 0 0 0 0 2.9549 -1.8916 1.0567 H 0 0 0 0 0 0 2.4089 -3.5468 0.8733 H 0 0 0 0 0 0 -0.0909 -3.8171 0.6488 H 0 0 0 0 0 0 0.6704 1.2774 -0.9283 H 0 0 0 0 0 0 1.5897 3.2822 -1.6797 H 0 0 0 0 0 0 1.3089 5.6110 -2.4552 H 0 0 0 0 0 0 -0.9694 6.5682 -2.7515 H 0 0 0 0 0 0 -2.9719 5.1745 -2.2610 H 0 0 0 0 0 0 -2.7243 2.8643 -1.4875 H 0 0 0 0 0 0 -2.9727 -1.2756 -0.4005 H 0 0 0 0 0 0 -4.7325 -1.8421 -0.3334 H 0 0 0 0 0 0 -8.6425 -3.7871 0.3027 H 0 0 0 0 0 0 -10.0024 -1.7022 -0.8425 H 0 0 0 0 0 0 -7.7271 0.3911 -2.6925 H 0 0 0 0 0 0 -9.3032 0.5380 -1.8883 H 0 0 0 0 0 0 -7.8450 1.1803 -1.1051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02806624 > 20.5144 > 9.28051e-05 > 1 > ZINC02806624-2736 $$$$ ZINC02806786 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.4379 -6.8131 -0.5657 C 0 0 0 0 0 0 -4.1158 -6.0510 0.4596 N 0 0 0 0 0 0 -4.8976 -6.5059 1.5010 C 0 0 0 0 0 0 -5.3154 -5.4097 2.2005 C 0 0 0 0 0 0 -4.7313 -4.3127 1.5043 C 0 0 0 0 0 0 -4.0114 -4.7061 0.4560 N 0 0 0 0 0 0 -4.9429 -2.8955 1.9537 C 0 0 0 0 0 0 -5.6455 -2.6399 2.9327 O 0 0 0 0 0 0 -4.2789 -2.0391 1.1559 N 0 0 0 0 0 0 -4.1662 -0.6842 1.1491 C 0 0 0 0 0 0 -4.8456 0.4143 2.2204 S 0 0 0 0 0 0 -3.3477 -0.3553 0.1119 N 0 0 0 0 0 0 -2.9007 0.9289 -0.3182 C 0 0 0 0 0 0 -3.8378 1.9363 -0.6487 C 0 0 0 0 0 0 -3.4090 3.1907 -1.1177 C 0 0 0 0 0 0 -2.0374 3.4451 -1.2869 C 0 0 0 0 0 0 -1.0963 2.4421 -0.9891 C 0 0 0 0 0 0 -1.5103 1.1779 -0.5038 C 0 0 0 0 0 0 -0.4704 0.1232 -0.2263 C 0 0 0 0 0 0 -0.6707 -1.0514 -0.5423 O 0 0 0 0 0 0 0.6093 0.5698 0.4371 N 0 0 0 0 0 0 1.7720 -0.1378 0.8441 C 0 0 0 0 0 0 2.1876 -1.3604 0.2656 C 0 0 0 0 0 0 3.3643 -1.9958 0.7076 C 0 0 0 0 0 0 4.1529 -1.4176 1.7319 C 0 0 0 0 0 0 3.7399 -0.1952 2.2949 C 0 0 0 0 0 0 2.5645 0.4425 1.8556 C 0 0 0 0 0 0 5.3152 -1.9693 2.2232 O 0 0 0 0 0 0 5.7441 -3.2132 1.6890 C 0 0 0 0 0 0 -2.3679 -6.6066 -0.5305 H 0 0 0 0 0 0 -3.5990 -7.8800 -0.4108 H 0 0 0 0 0 0 -3.8237 -6.5339 -1.5466 H 0 0 0 0 0 0 -5.0895 -7.5580 1.6565 H 0 0 0 0 0 0 -5.9432 -5.3779 3.0796 H 0 0 0 0 0 0 -3.7969 -2.5629 0.4395 H 0 0 0 0 0 0 -2.8206 -1.1121 -0.3054 H 0 0 0 0 0 0 -4.8972 1.7528 -0.5370 H 0 0 0 0 0 0 -4.1366 3.9539 -1.3533 H 0 0 0 0 0 0 -1.7094 4.4061 -1.6575 H 0 0 0 0 0 0 -0.0488 2.6481 -1.1566 H 0 0 0 0 0 0 0.5468 1.5307 0.7330 H 0 0 0 0 0 0 1.6236 -1.8297 -0.5264 H 0 0 0 0 0 0 3.6403 -2.9279 0.2396 H 0 0 0 0 0 0 4.3347 0.2563 3.0754 H 0 0 0 0 0 0 2.2776 1.3783 2.3125 H 0 0 0 0 0 0 6.6644 -3.5198 2.1859 H 0 0 0 0 0 0 5.0029 -3.9959 1.8562 H 0 0 0 0 0 0 5.9558 -3.1367 0.6217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02806786 > 23.2784 > 8.43372e-05 > 1 > ZINC02806786-2737 $$$$ ZINC02809051 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2166 -5.0861 1.7622 C 0 0 0 0 0 0 3.0563 -5.0626 0.6319 C 0 0 0 0 0 0 3.5808 -3.8402 0.1679 C 0 0 0 0 0 0 3.2655 -2.6358 0.8316 C 0 0 0 0 0 0 2.4261 -2.6643 1.9666 C 0 0 0 0 0 0 1.9026 -3.8869 2.4301 C 0 0 0 0 0 0 3.8249 -1.3173 0.3298 C 0 0 0 0 0 0 2.7698 -0.3426 0.1149 N 0 0 0 0 0 0 2.9854 0.9389 -0.1919 C 0 0 0 0 0 0 4.1086 1.4232 -0.3098 O 0 0 0 0 0 0 1.7523 1.7801 -0.3242 C 0 0 0 0 0 0 0.5903 1.2774 -0.9543 C 0 0 0 0 0 0 -0.5513 2.0915 -1.0888 C 0 0 0 0 0 0 -0.5410 3.4093 -0.5933 C 0 0 0 0 0 0 0.6077 3.9149 0.0484 C 0 0 0 0 0 0 1.7606 3.1064 0.1554 C 0 0 0 0 0 0 0.6024 5.2611 0.4960 N 0 0 0 0 0 0 0.8783 5.7296 1.7409 C 0 0 0 0 0 0 1.1876 4.8123 3.1049 S 0 0 0 0 0 0 0.8383 7.0832 1.7128 N 0 0 0 0 0 0 1.0949 7.9592 2.8494 C 0 0 0 0 0 0 0.5342 9.3492 2.5333 C 0 0 1 0 0 0 -0.5560 9.3109 2.4823 H 0 0 0 0 0 0 0.9669 10.4457 3.5079 C 0 0 0 0 0 0 1.1105 11.6859 2.6331 C 0 0 0 0 0 0 0.7791 11.1972 1.2232 C 0 0 0 0 0 0 1.0235 9.8005 1.2788 O 0 0 0 0 0 0 1.8162 -6.0242 2.1188 H 0 0 0 0 0 0 3.2994 -5.9832 0.1212 H 0 0 0 0 0 0 4.2243 -3.8333 -0.7002 H 0 0 0 0 0 0 2.1874 -1.7491 2.4903 H 0 0 0 0 0 0 1.2627 -3.9050 3.3008 H 0 0 0 0 0 0 4.3762 -1.4626 -0.6007 H 0 0 0 0 0 0 4.5372 -0.9356 1.0640 H 0 0 0 0 0 0 1.8184 -0.6467 0.2426 H 0 0 0 0 0 0 0.5726 0.2729 -1.3524 H 0 0 0 0 0 0 -1.4356 1.7063 -1.5755 H 0 0 0 0 0 0 -1.4228 4.0242 -0.6990 H 0 0 0 0 0 0 2.6558 3.4970 0.6204 H 0 0 0 0 0 0 0.2783 5.9298 -0.1826 H 0 0 0 0 0 0 0.7019 7.5696 0.8392 H 0 0 0 0 0 0 0.6335 7.5777 3.7614 H 0 0 0 0 0 0 2.1715 8.0043 3.0187 H 0 0 0 0 0 0 0.2424 10.5794 4.3118 H 0 0 0 0 0 0 1.9286 10.2059 3.9639 H 0 0 0 0 0 0 0.4513 12.4974 2.9430 H 0 0 0 0 0 0 2.1363 12.0543 2.6748 H 0 0 0 0 0 0 -0.2727 11.3717 0.9901 H 0 0 0 0 0 0 1.3835 11.6818 0.4557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02809051 > 22_R_27_21_24_23 > -5.9678 > 8.09082e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC02809051-2738 $$$$ ZINC02809052 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6831 -5.0334 -1.7316 C 0 0 0 0 0 0 -3.3151 -4.9626 -0.4751 C 0 0 0 0 0 0 -3.6649 -3.7113 0.0693 C 0 0 0 0 0 0 -3.3818 -2.5251 -0.6402 C 0 0 0 0 0 0 -2.7512 -2.6008 -1.9013 C 0 0 0 0 0 0 -2.4023 -3.8523 -2.4451 C 0 0 0 0 0 0 -3.7526 -1.1759 -0.0528 C 0 0 0 0 0 0 -2.6103 -0.2794 -0.0238 N 0 0 0 0 0 0 -2.6794 1.0111 0.3120 C 0 0 0 0 0 0 -3.7290 1.5718 0.6190 O 0 0 0 0 0 0 -1.3857 1.7628 0.2293 C 0 0 0 0 0 0 -0.1713 1.1739 0.6514 C 0 0 0 0 0 0 1.0310 1.9051 0.5864 C 0 0 0 0 0 0 1.0287 3.2255 0.0977 C 0 0 0 0 0 0 -0.1745 3.8165 -0.3380 C 0 0 0 0 0 0 -1.3826 3.0913 -0.2442 C 0 0 0 0 0 0 -0.1511 5.1639 -0.7817 N 0 0 0 0 0 0 -0.6103 5.6656 -1.9576 C 0 0 0 0 0 0 -1.2109 4.7879 -3.2486 S 0 0 0 0 0 0 -0.4705 7.0126 -1.9378 N 0 0 0 0 0 0 -0.8022 7.9120 -3.0359 C 0 0 0 0 0 0 -0.9189 9.3360 -2.4839 C 0 0 2 0 0 0 -1.7789 9.4100 -1.8147 H 0 0 0 0 0 0 -0.9989 10.4269 -3.5515 C 0 0 0 0 0 0 -0.2881 11.6171 -2.9176 C 0 0 0 0 0 0 0.2311 11.0839 -1.5814 C 0 0 0 0 0 0 0.2498 9.6749 -1.7518 O 0 0 0 0 0 0 -2.4168 -5.9935 -2.1496 H 0 0 0 0 0 0 -3.5330 -5.8692 0.0710 H 0 0 0 0 0 0 -4.1497 -3.6682 1.0341 H 0 0 0 0 0 0 -2.5402 -1.6993 -2.4595 H 0 0 0 0 0 0 -1.9223 -3.9062 -3.4117 H 0 0 0 0 0 0 -4.1454 -1.2917 0.9588 H 0 0 0 0 0 0 -4.5513 -0.7381 -0.6548 H 0 0 0 0 0 0 -1.7185 -0.6481 -0.3116 H 0 0 0 0 0 0 -0.1562 0.1665 1.0422 H 0 0 0 0 0 0 1.9564 1.4543 0.9145 H 0 0 0 0 0 0 1.9567 3.7763 0.0492 H 0 0 0 0 0 0 -2.3146 3.5478 -0.5494 H 0 0 0 0 0 0 0.3416 5.7986 -0.1758 H 0 0 0 0 0 0 -0.0770 7.4721 -1.1303 H 0 0 0 0 0 0 -0.0156 7.8505 -3.7890 H 0 0 0 0 0 0 -1.7405 7.6279 -3.5147 H 0 0 0 0 0 0 -0.4679 10.1235 -4.4549 H 0 0 0 0 0 0 -2.0296 10.6490 -3.8300 H 0 0 0 0 0 0 0.5404 11.9391 -3.5497 H 0 0 0 0 0 0 -0.9509 12.4712 -2.7749 H 0 0 0 0 0 0 1.2185 11.4710 -1.3278 H 0 0 0 0 0 0 -0.4536 11.3403 -0.7711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02809052 > 22_S_27_21_24_23 > -6.11481 > 5.55079e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC02809052-2739 $$$$ ZINC02809065 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.2017 12.6979 -3.9565 C 0 0 0 0 0 0 -0.9238 11.7166 -2.9716 O 0 0 0 0 0 0 -1.1416 10.3971 -3.4402 C 0 0 0 0 0 0 -0.8176 9.4228 -2.3031 C 0 0 0 0 0 0 -1.0184 7.9583 -2.7148 C 0 0 0 0 0 0 -0.7033 7.0549 -1.6090 N 0 0 0 0 0 0 -0.7784 5.7022 -1.6779 C 0 0 0 0 0 0 -1.2357 4.8391 -3.0361 S 0 0 0 0 0 0 -0.3947 5.1836 -0.4824 N 0 0 0 0 0 0 -0.3941 3.8228 -0.0809 C 0 0 0 0 0 0 0.7966 3.2671 0.4298 C 0 0 0 0 0 0 0.8176 1.9333 0.8800 C 0 0 0 0 0 0 -0.3541 1.1529 0.8321 C 0 0 0 0 0 0 -1.5569 1.7055 0.3344 C 0 0 0 0 0 0 -1.5740 3.0471 -0.1005 C 0 0 0 0 0 0 -2.8210 0.9013 0.2980 C 0 0 0 0 0 0 -3.9132 1.4127 0.5333 O 0 0 0 0 0 0 -2.6734 -0.3770 -0.0587 N 0 0 0 0 0 0 -3.7726 -1.3165 -0.1951 C 0 0 0 0 0 0 -3.3016 -2.6367 -0.7767 C 0 0 0 0 0 0 -2.5769 -2.6599 -1.9882 C 0 0 0 0 0 0 -2.1349 -3.8842 -2.5262 C 0 0 0 0 0 0 -2.4162 -5.0904 -1.8563 C 0 0 0 0 0 0 -3.1417 -5.0721 -0.6494 C 0 0 0 0 0 0 -3.5846 -3.8480 -0.1109 C 0 0 0 0 0 0 -1.0184 13.6911 -3.5462 H 0 0 0 0 0 0 -0.5619 12.5728 -4.8311 H 0 0 0 0 0 0 -2.2439 12.6538 -4.2757 H 0 0 0 0 0 0 -0.5054 10.1946 -4.3036 H 0 0 0 0 0 0 -2.1792 10.2760 -3.7563 H 0 0 0 0 0 0 -1.4496 9.6569 -1.4456 H 0 0 0 0 0 0 0.2139 9.5801 -1.9852 H 0 0 0 0 0 0 -0.3819 7.7227 -3.5697 H 0 0 0 0 0 0 -2.0514 7.7990 -3.0297 H 0 0 0 0 0 0 -0.4402 7.4842 -0.7370 H 0 0 0 0 0 0 0.0185 5.8180 0.1799 H 0 0 0 0 0 0 1.7020 3.8550 0.4692 H 0 0 0 0 0 0 1.7336 1.5097 1.2659 H 0 0 0 0 0 0 -0.3260 0.1354 1.1952 H 0 0 0 0 0 0 -2.4995 3.4743 -0.4626 H 0 0 0 0 0 0 -1.7479 -0.7046 -0.2823 H 0 0 0 0 0 0 -4.2388 -1.4701 0.7796 H 0 0 0 0 0 0 -4.5387 -0.8972 -0.8503 H 0 0 0 0 0 0 -2.3646 -1.7390 -2.5133 H 0 0 0 0 0 0 -1.5831 -3.8982 -3.4552 H 0 0 0 0 0 0 -2.0785 -6.0298 -2.2699 H 0 0 0 0 0 0 -3.3598 -5.9981 -0.1370 H 0 0 0 0 0 0 -4.1407 -3.8452 0.8156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC02809065 > -9.17668 > 6.57071e-05 > 1 > ZINC02809065-2740 $$$$ ZINC02809213 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1560 -2.1392 -1.2000 C 0 0 0 0 0 0 2.3202 -1.8250 -0.2511 C 0 0 0 0 0 0 2.1851 -0.5077 0.3500 N 0 0 0 0 0 0 2.9274 0.6496 0.1566 C 0 0 0 0 0 0 2.3714 1.6057 0.9635 C 0 0 0 0 0 0 1.3095 0.9364 1.6281 C 0 0 0 0 0 0 1.1951 -0.3225 1.2490 N 0 0 0 0 0 0 4.0820 0.7534 -0.8077 C 0 0 1 0 0 0 4.6480 -0.1782 -0.7701 H 0 0 0 0 0 0 3.6077 0.9618 -2.2525 C 0 0 0 0 0 0 5.0449 1.7972 -0.4604 N 0 0 0 0 0 0 5.6922 1.9116 0.7067 C 0 0 0 0 0 0 5.6802 1.0423 1.5739 O 0 0 0 0 0 0 6.5306 3.1485 0.8568 C 0 0 0 0 0 0 6.1202 4.3835 0.3018 C 0 0 0 0 0 0 6.9103 5.5379 0.4702 C 0 0 0 0 0 0 8.1138 5.4730 1.2031 C 0 0 0 0 0 0 8.5174 4.2482 1.7729 C 0 0 0 0 0 0 7.7274 3.0949 1.6034 C 0 0 0 0 0 0 8.9735 6.7137 1.3814 C 0 0 0 0 0 0 10.1382 6.7042 0.5095 N 0 0 0 0 0 0 10.3193 6.0523 -0.6978 C 0 0 0 0 0 0 11.5663 6.3888 -1.1298 C 0 0 0 0 0 0 12.0956 7.2669 -0.1370 C 0 0 0 0 0 0 11.2141 7.4566 0.8461 N 0 0 0 0 0 0 13.4348 7.8985 -0.1758 N 0 3 0 0 0 0 13.7430 8.6424 0.7514 O 0 0 0 0 0 0 14.1785 7.6599 -1.1211 O 0 5 0 0 0 0 12.2902 5.8310 -2.5974 Cl 0 0 0 0 0 0 0.2048 -2.1278 -0.6663 H 0 0 0 0 0 0 1.0927 -1.4083 -2.0057 H 0 0 0 0 0 0 1.2728 -3.1260 -1.6474 H 0 0 0 0 0 0 3.2671 -1.8998 -0.7820 H 0 0 0 0 0 0 2.3577 -2.5626 0.5518 H 0 0 0 0 0 0 2.6847 2.6315 1.0762 H 0 0 0 0 0 0 0.6188 1.3260 2.3621 H 0 0 0 0 0 0 2.9627 0.1427 -2.5714 H 0 0 0 0 0 0 3.0355 1.8848 -2.3531 H 0 0 0 0 0 0 4.4468 1.0036 -2.9475 H 0 0 0 0 0 0 5.1843 2.5397 -1.1240 H 0 0 0 0 0 0 5.1897 4.4612 -0.2415 H 0 0 0 0 0 0 6.5827 6.4748 0.0418 H 0 0 0 0 0 0 9.4325 4.1884 2.3458 H 0 0 0 0 0 0 8.0384 2.1611 2.0524 H 0 0 0 0 0 0 8.3939 7.6148 1.1775 H 0 0 0 0 0 0 9.3054 6.7768 2.4192 H 0 0 0 0 0 0 9.5642 5.4150 -1.1346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02809213 > 8_R_11_4_10_9 > 20.213 > 7.8312e-05 > 1 > 8_R_11_4_10_9 > 8_R_11_4_10_9 > ZINC02809213-2741 $$$$ ZINC02810519 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2727 1.7961 4.4726 C 0 0 0 0 0 0 2.4742 0.8403 4.5334 C 0 0 0 0 0 0 2.4111 -0.1721 3.4642 N 0 0 0 0 0 0 1.6588 -1.3307 3.5534 C 0 0 0 0 0 0 0.8835 -1.7250 4.5905 C 0 0 0 0 0 0 0.0032 -2.8469 4.7257 C 0 0 0 0 0 0 0.0125 -3.8644 5.6388 C 0 0 0 0 0 0 -1.0827 -4.7234 5.3496 C 0 0 0 0 0 0 -1.7501 -4.1928 4.2828 C 0 0 0 0 0 0 -1.1077 -3.0272 3.9022 N 0 0 0 0 0 0 -1.5448 -2.1879 2.8529 C 0 0 0 0 0 0 -1.8276 -0.8267 3.1020 C 0 0 0 0 0 0 -2.2327 0.0136 2.0456 C 0 0 0 0 0 0 -2.3568 -0.5126 0.7454 C 0 0 0 0 0 0 -2.0951 -1.8731 0.4921 C 0 0 0 0 0 0 -1.6904 -2.7120 1.5502 C 0 0 0 0 0 0 -2.8706 0.5672 -0.5866 S 0 0 0 0 0 0 -1.9059 1.6654 -0.7196 O 0 0 0 0 0 0 -3.2588 -0.2580 -1.7373 O 0 0 0 0 0 0 -4.3079 1.2477 0.0114 N 0 0 0 0 0 0 1.8657 -2.0410 2.3137 C 0 0 0 0 0 0 1.4317 -3.1376 1.9587 O 0 0 0 0 0 0 2.6697 -1.2392 1.5949 N 0 0 0 0 0 0 3.0245 -0.0944 2.2507 C 0 0 0 0 0 0 4.0029 1.1461 1.6905 S 0 0 0 0 0 0 3.1098 -1.5880 0.2292 C 0 0 0 0 0 0 4.4397 -2.3614 0.2265 C 0 0 0 0 0 0 1.2490 2.3416 3.5281 H 0 0 0 0 0 0 0.3266 1.2645 4.5758 H 0 0 0 0 0 0 1.3254 2.5339 5.2739 H 0 0 0 0 0 0 2.5150 0.3514 5.5068 H 0 0 0 0 0 0 3.3996 1.4161 4.4868 H 0 0 0 0 0 0 0.8394 -1.0741 5.4489 H 0 0 0 0 0 0 0.7424 -3.9898 6.4257 H 0 0 0 0 0 0 -1.3555 -5.6300 5.8706 H 0 0 0 0 0 0 -2.6357 -4.5317 3.7644 H 0 0 0 0 0 0 -1.7270 -0.4273 4.1008 H 0 0 0 0 0 0 -2.4443 1.0594 2.2173 H 0 0 0 0 0 0 -2.1939 -2.2632 -0.5108 H 0 0 0 0 0 0 -1.4621 -3.7514 1.3594 H 0 0 0 0 0 0 -5.0492 0.5548 -0.0634 H 0 0 0 0 0 0 -4.5268 2.0645 -0.5550 H 0 0 0 0 0 0 3.1923 -0.7000 -0.3990 H 0 0 0 0 0 0 2.3459 -2.1962 -0.2594 H 0 0 0 0 0 0 4.3608 -3.2910 0.7917 H 0 0 0 0 0 0 5.2490 -1.7712 0.6581 H 0 0 0 0 0 0 4.7321 -2.6211 -0.7914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02810519 > 23.7345 > 9.83691e-05 > 1 > ZINC02810519-2742 $$$$ ZINC02814391 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1241 -0.8446 -3.6059 C 0 0 0 0 0 0 -0.9488 -0.7442 -2.4555 O 0 0 0 0 0 0 -0.4107 -1.0800 -1.2296 C 0 0 0 0 0 0 0.8910 -1.6098 -1.0597 C 0 0 0 0 0 0 1.3706 -1.9317 0.2291 C 0 0 0 0 0 0 0.5450 -1.7297 1.3571 C 0 0 0 0 0 0 -0.7593 -1.2005 1.2065 C 0 0 0 0 0 0 -1.2242 -0.8852 -0.0904 C 0 0 0 0 0 0 -2.4822 -0.3644 -0.2455 O 0 0 0 0 0 0 -3.4746 -1.3596 -0.4241 C 0 0 0 0 0 0 -1.6231 -0.9770 2.2596 O 0 0 0 0 0 0 -1.1497 -1.1944 3.5797 C 0 0 0 0 0 0 2.6868 -2.4805 0.3906 N 0 0 0 0 0 0 2.7896 -3.8435 0.3243 C 0 0 0 0 0 0 1.7825 -4.5366 0.1394 O 0 0 0 0 0 0 4.1269 -4.4519 0.4669 C 0 0 0 0 0 0 4.2385 -5.8058 0.3666 C 0 0 0 0 0 0 5.4018 -6.7157 0.3811 C 0 0 0 0 0 0 6.6703 -6.5010 -0.0943 C 0 0 0 0 0 0 7.4184 -7.6438 0.1447 N 0 0 0 0 0 0 8.3923 -7.7317 -0.1034 H 0 0 0 0 0 0 6.6583 -8.6120 0.7727 C 0 0 0 0 0 0 5.3610 -8.0417 0.9342 C 0 0 0 0 0 0 4.3751 -8.8398 1.5614 C 0 0 0 0 0 0 4.6686 -10.1460 2.0061 C 0 0 0 0 0 0 5.9591 -10.6830 1.8329 C 0 0 0 0 0 0 6.9605 -9.9125 1.2130 C 0 0 0 0 0 0 5.2380 -3.5334 0.7542 C 0 0 0 0 0 0 6.4025 -3.8506 0.9797 O 0 0 0 0 0 0 4.9479 -2.2308 0.7754 N 0 0 0 0 0 0 3.7506 -1.6330 0.6019 C 0 0 0 0 0 0 3.7199 0.0359 0.6726 S 0 0 0 0 0 0 0.7650 -0.2188 -3.5157 H 0 0 0 0 0 0 0.1751 -1.8768 -3.7924 H 0 0 0 0 0 0 -0.6812 -0.5011 -4.4774 H 0 0 0 0 0 0 1.5375 -1.7783 -1.9062 H 0 0 0 0 0 0 0.9310 -1.9884 2.3302 H 0 0 0 0 0 0 -4.4489 -0.8863 -0.5435 H 0 0 0 0 0 0 -3.2795 -1.9571 -1.3157 H 0 0 0 0 0 0 -3.5277 -2.0253 0.4385 H 0 0 0 0 0 0 -1.9322 -0.9268 4.2897 H 0 0 0 0 0 0 -0.8996 -2.2430 3.7452 H 0 0 0 0 0 0 -0.2797 -0.5739 3.7992 H 0 0 0 0 0 0 3.3278 -6.3568 0.1747 H 0 0 0 0 0 0 7.1073 -5.6398 -0.5808 H 0 0 0 0 0 0 3.3830 -8.4384 1.7005 H 0 0 0 0 0 0 3.8997 -10.7385 2.4826 H 0 0 0 0 0 0 6.1787 -11.6846 2.1760 H 0 0 0 0 0 0 7.9508 -10.3197 1.0787 H 0 0 0 0 0 0 5.7250 -1.6146 0.9573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 M END > ZINC02814391 > 30.3317 > 7.4799e-05 > 1 > ZINC02814391-2743 $$$$ ZINC02815394 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.9122 4.8434 -2.4505 C 0 0 0 0 0 0 2.8921 3.6708 -2.2552 C 0 0 0 0 0 0 4.2097 4.1738 -1.6430 C 0 0 0 0 0 0 2.2990 2.5159 -1.4121 C 0 0 0 0 0 0 1.1107 1.8022 -2.0714 C 0 0 0 0 0 0 1.2179 1.4460 -3.2415 O 0 0 0 0 0 0 0.0370 1.6215 -1.2705 N 0 0 0 0 0 0 -1.1992 1.0995 -1.5124 C 0 0 0 0 0 0 -1.8493 0.5606 -2.9598 S 0 0 0 0 0 0 -1.8805 1.1031 -0.3355 N 0 0 0 0 0 0 -3.2406 0.7627 -0.1019 C 0 0 0 0 0 0 -3.5145 -0.3524 0.7169 C 0 0 0 0 0 0 -4.8410 -0.6656 1.0701 C 0 0 0 0 0 0 -5.8985 0.1500 0.6253 C 0 0 0 0 0 0 -5.6301 1.2758 -0.1758 C 0 0 0 0 0 0 -4.3063 1.5877 -0.5445 C 0 0 0 0 0 0 -4.0782 2.6646 -1.3098 N 0 0 0 0 0 0 -3.8804 4.2749 -0.7589 S 0 0 0 0 0 0 -3.5828 5.0695 -1.9583 O 0 0 0 0 0 0 -5.0317 4.5640 0.1075 O 0 0 0 0 0 0 -2.4124 4.2816 0.2512 C 0 0 0 0 0 0 -1.1625 4.6869 -0.1373 C 0 0 0 0 0 0 -0.1884 4.5504 0.8980 C 0 0 0 0 0 0 -0.7127 4.0328 2.0555 C 0 0 0 0 0 0 -2.4273 3.7321 1.9062 S 0 0 0 0 0 0 2.3555 5.6189 -3.0766 H 0 0 0 0 0 0 0.9942 4.5263 -2.9473 H 0 0 0 0 0 0 1.6414 5.3061 -1.5021 H 0 0 0 0 0 0 3.1297 3.2765 -3.2458 H 0 0 0 0 0 0 4.9401 3.3681 -1.5593 H 0 0 0 0 0 0 4.6587 4.9517 -2.2621 H 0 0 0 0 0 0 4.0573 4.5908 -0.6471 H 0 0 0 0 0 0 2.0248 2.8836 -0.4234 H 0 0 0 0 0 0 3.0657 1.7566 -1.2529 H 0 0 0 0 0 0 0.1912 1.9653 -0.3400 H 0 0 0 0 0 0 -1.3727 1.3324 0.5028 H 0 0 0 0 0 0 -2.7101 -0.9776 1.0756 H 0 0 0 0 0 0 -5.0478 -1.5277 1.6879 H 0 0 0 0 0 0 -6.9173 -0.0841 0.8993 H 0 0 0 0 0 0 -6.4451 1.9035 -0.5082 H 0 0 0 0 0 0 -3.4556 2.4638 -2.0804 H 0 0 0 0 0 0 -0.9355 5.0795 -1.1190 H 0 0 0 0 0 0 0.8427 4.8474 0.7635 H 0 0 0 0 0 0 -0.2158 3.8511 3.0001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC02815394 > -13.9148 > 0.000215537 > 1 > ZINC02815394-2744 $$$$ ZINC02825540 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0848 -5.4679 4.4574 C 0 0 0 0 0 0 4.8399 -5.6706 3.1543 C 0 0 0 0 0 0 6.0711 -6.3602 3.1777 C 0 0 0 0 0 0 6.7949 -6.5661 1.9891 C 0 0 0 0 0 0 6.2944 -6.0787 0.7694 C 0 0 0 0 0 0 5.0675 -5.3901 0.7370 C 0 0 0 0 0 0 4.3224 -5.1883 1.9255 C 0 0 0 0 0 0 3.0901 -4.4748 1.9493 N 0 0 0 0 0 0 2.2048 -4.2807 0.9562 C 0 0 0 0 0 0 2.3189 -4.7463 -0.1745 O 0 0 0 0 0 0 0.9751 -3.4453 1.3081 C 0 0 0 0 0 0 0.5474 -2.4962 0.1660 C 0 0 1 0 0 0 0.6512 -2.9727 -0.8098 H 0 0 0 0 0 0 -0.9108 -2.0701 0.2850 C 0 0 0 0 0 0 -1.8244 -2.8802 0.4114 O 0 0 0 0 0 0 -1.1044 -0.7507 0.2515 N 0 0 0 0 0 0 -0.0074 0.0825 0.1790 C 0 0 0 0 0 0 -0.1848 1.3606 0.1574 N 0 0 0 0 0 0 0.9655 2.1442 0.0873 C 0 0 0 0 0 0 1.4638 2.7627 1.2536 C 0 0 0 0 0 0 2.6189 3.5665 1.1936 C 0 0 0 0 0 0 3.2770 3.7648 -0.0354 C 0 0 0 0 0 0 2.7751 3.1637 -1.2057 C 0 0 0 0 0 0 1.6198 2.3605 -1.1463 C 0 0 0 0 0 0 1.4818 -0.9553 0.1526 S 0 0 0 0 0 0 7.1913 -6.3181 -0.6845 Cl 0 0 0 0 0 0 3.0808 -5.8877 4.3871 H 0 0 0 0 0 0 4.5900 -5.9585 5.2900 H 0 0 0 0 0 0 4.0075 -4.4065 4.6938 H 0 0 0 0 0 0 6.4704 -6.7373 4.1081 H 0 0 0 0 0 0 7.7371 -7.0940 2.0105 H 0 0 0 0 0 0 4.7216 -5.0169 -0.2151 H 0 0 0 0 0 0 2.8230 -4.1137 2.8499 H 0 0 0 0 0 0 1.1416 -2.8777 2.2239 H 0 0 0 0 0 0 0.1758 -4.1551 1.5267 H 0 0 0 0 0 0 -2.0352 -0.3711 0.3051 H 0 0 0 0 0 0 0.9608 2.6217 2.1992 H 0 0 0 0 0 0 2.9974 4.0343 2.0906 H 0 0 0 0 0 0 4.1622 4.3827 -0.0819 H 0 0 0 0 0 0 3.2739 3.3210 -2.1508 H 0 0 0 0 0 0 1.2386 1.9095 -2.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02825540 > 12_S_25_14_11_13 > -23.0532 > 0.000119145 > 1 > 12_S_25_14_11_13 > 12_S_25_14_11_13 > ZINC02825540-2745 $$$$ ZINC02825542 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2646 -4.3474 1.5722 C 0 0 0 0 0 0 1.4529 -3.6496 2.9090 C 0 0 0 0 0 0 1.8443 -4.4131 4.0296 C 0 0 0 0 0 0 2.0262 -3.7985 5.2819 C 0 0 0 0 0 0 1.8228 -2.4146 5.4206 C 0 0 0 0 0 0 1.4323 -1.6459 4.3084 C 0 0 0 0 0 0 1.2327 -2.2555 3.0447 C 0 0 0 0 0 0 0.8643 -1.5174 1.8838 N 0 0 0 0 0 0 0.2220 -0.3394 1.7980 C 0 0 0 0 0 0 -0.1962 0.2938 2.7637 O 0 0 0 0 0 0 -0.0090 0.1969 0.3863 C 0 0 0 0 0 0 0.1712 1.7286 0.2892 C 0 0 2 0 0 0 -0.2378 2.2356 1.1642 H 0 0 0 0 0 0 -0.5407 2.3180 -0.9226 C 0 0 0 0 0 0 -1.7256 2.1013 -1.1589 O 0 0 0 0 0 0 0.2331 3.0741 -1.7030 N 0 0 0 0 0 0 1.5714 3.2003 -1.3935 C 0 0 0 0 0 0 2.3297 3.9207 -2.1494 N 0 0 0 0 0 0 3.6715 4.0028 -1.7820 C 0 0 0 0 0 0 4.0904 4.8897 -0.7649 C 0 0 0 0 0 0 5.4510 4.9714 -0.4104 C 0 0 0 0 0 0 6.4025 4.1761 -1.0774 C 0 0 0 0 0 0 5.9927 3.3032 -2.1036 C 0 0 0 0 0 0 4.6320 3.2206 -2.4579 C 0 0 0 0 0 0 1.8951 2.2176 0.0982 S 0 0 0 0 0 0 2.0620 -1.6604 6.9533 Cl 0 0 0 0 0 0 1.9831 -3.9752 0.8416 H 0 0 0 0 0 0 1.4090 -5.4246 1.6623 H 0 0 0 0 0 0 0.2563 -4.1803 1.1920 H 0 0 0 0 0 0 2.0082 -5.4770 3.9377 H 0 0 0 0 0 0 2.3262 -4.3857 6.1376 H 0 0 0 0 0 0 1.3001 -0.5837 4.4487 H 0 0 0 0 0 0 1.0667 -1.9699 1.0080 H 0 0 0 0 0 0 -1.0297 -0.0797 0.1175 H 0 0 0 0 0 0 0.6439 -0.3029 -0.3296 H 0 0 0 0 0 0 -0.1502 3.5226 -2.5187 H 0 0 0 0 0 0 3.3691 5.5093 -0.2518 H 0 0 0 0 0 0 5.7643 5.6475 0.3716 H 0 0 0 0 0 0 7.4465 4.2407 -0.8066 H 0 0 0 0 0 0 6.7225 2.6991 -2.6223 H 0 0 0 0 0 0 4.3270 2.5536 -3.2512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02825542 > 12_R_25_14_11_13 > -23.053 > 0.00014997 > 1 > 12_R_25_14_11_13 > 12_R_25_14_11_13 > ZINC02825542-2746 $$$$ ZINC02825583 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4789 4.7625 -1.0939 C 0 0 0 0 0 0 1.2465 3.8780 -1.1871 C 0 0 0 0 0 0 0.3477 4.0663 -2.2590 C 0 0 0 0 0 0 -0.8010 3.2631 -2.3772 C 0 0 0 0 0 0 -1.0608 2.2677 -1.4197 C 0 0 0 0 0 0 -0.1712 2.0728 -0.3467 C 0 0 0 0 0 0 0.9956 2.8667 -0.2257 C 0 0 0 0 0 0 1.9060 2.7195 0.8570 N 0 0 0 0 0 0 2.1688 1.6259 1.5941 C 0 0 0 0 0 0 1.6593 0.5234 1.4109 O 0 0 0 0 0 0 3.1862 1.7891 2.7226 C 0 0 0 0 0 0 4.6338 1.8486 2.1868 C 0 0 1 0 0 0 4.7281 1.3271 1.2328 H 0 0 0 0 0 0 5.1107 3.2843 1.9968 C 0 0 0 0 0 0 4.3808 4.1075 1.4382 O 0 0 0 0 0 0 6.3333 3.5511 2.4949 N 0 0 0 0 0 0 6.9396 2.5535 3.2669 C 0 0 0 0 0 0 8.0987 2.7356 3.8158 N 0 0 0 0 0 0 8.6105 1.6771 4.5623 C 0 0 0 0 0 0 8.4373 1.6524 5.9627 C 0 0 0 0 0 0 8.9623 0.5901 6.7239 C 0 0 0 0 0 0 9.6720 -0.4481 6.0904 C 0 0 0 0 0 0 9.8615 -0.4202 4.6953 C 0 0 0 0 0 0 9.3370 0.6419 3.9336 C 0 0 0 0 0 0 5.8210 1.1236 3.3196 S 0 0 0 0 0 0 7.0189 4.8328 2.2498 C 0 0 0 0 0 0 8.1205 4.6922 1.1840 C 0 0 0 0 0 0 7.5437 4.3208 -0.0517 O 0 0 0 0 0 0 -1.8914 3.5040 -3.6915 Cl 0 0 0 0 0 0 3.3861 4.1575 -1.1167 H 0 0 0 0 0 0 2.5304 5.4670 -1.9241 H 0 0 0 0 0 0 2.4696 5.3392 -0.1687 H 0 0 0 0 0 0 0.5326 4.8293 -3.0006 H 0 0 0 0 0 0 -1.9452 1.6542 -1.5060 H 0 0 0 0 0 0 -0.4063 1.3092 0.3798 H 0 0 0 0 0 0 2.5162 3.5126 1.0256 H 0 0 0 0 0 0 2.9337 2.6660 3.3208 H 0 0 0 0 0 0 3.0747 0.9331 3.3892 H 0 0 0 0 0 0 7.8994 2.4479 6.4578 H 0 0 0 0 0 0 8.8226 0.5737 7.7949 H 0 0 0 0 0 0 10.0755 -1.2626 6.6748 H 0 0 0 0 0 0 10.4116 -1.2124 4.2090 H 0 0 0 0 0 0 9.4924 0.6576 2.8645 H 0 0 0 0 0 0 6.3136 5.6061 1.9405 H 0 0 0 0 0 0 7.4508 5.2052 3.1801 H 0 0 0 0 0 0 8.6359 5.6458 1.0606 H 0 0 0 0 0 0 8.8763 3.9612 1.4754 H 0 0 0 0 0 0 8.2149 4.3269 -0.7191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02825583 > 12_S_25_14_11_13 > -16.1352 > 0.00015589 > 1 > 12_S_25_14_11_13 > 12_S_25_14_11_13 > ZINC02825583-2747 $$$$ ZINC02826372 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6776 3.2803 -0.2381 C 0 0 0 0 0 0 1.4763 1.8778 -0.1970 O 0 0 0 0 0 0 0.1062 1.5246 -0.1274 C 0 0 0 0 0 0 0.0040 -0.0036 -0.0834 C 0 0 0 0 0 0 -1.4527 -0.4980 -0.0117 C 0 0 0 0 0 0 -1.5333 -1.9620 0.0327 N 0 0 0 0 0 0 -1.6091 -2.7466 -1.0712 C 0 0 0 0 0 0 -1.6284 -2.4028 -2.2523 O 0 0 0 0 0 0 -1.6659 -4.1479 -0.5870 C 0 0 0 0 0 0 -1.7602 -5.3533 -1.3001 C 0 0 0 0 0 0 -1.8044 -6.5474 -0.5394 C 0 0 0 0 0 0 -1.7453 -6.5178 0.8868 C 0 0 0 0 0 0 -1.6653 -5.2736 1.5662 C 0 0 0 0 0 0 -1.6222 -4.1091 0.7821 C 0 0 0 0 0 0 -1.5362 -2.6825 1.1823 C 0 0 0 0 0 0 -1.4773 -2.2697 2.3395 O 0 0 0 0 0 0 -1.8113 -7.7880 1.6862 C 0 0 0 0 0 0 -2.3664 -7.8036 2.7824 O 0 0 0 0 0 0 -1.1516 -8.8241 1.1412 N 0 0 0 0 0 0 -1.0253 -10.1600 1.6095 C 0 0 0 0 0 0 0.0035 -10.9482 1.0488 C 0 0 0 0 0 0 0.1787 -12.2864 1.4519 C 0 0 0 0 0 0 -0.6781 -12.8513 2.4139 C 0 0 0 0 0 0 -1.7129 -12.0783 2.9705 C 0 0 0 0 0 0 -1.8910 -10.7397 2.5698 C 0 0 0 0 0 0 -0.4407 -14.6589 2.9548 Br 0 0 0 0 0 0 2.7448 3.4958 -0.2913 H 0 0 0 0 0 0 1.2018 3.7226 -1.1144 H 0 0 0 0 0 0 1.2820 3.7629 0.6566 H 0 0 0 0 0 0 -0.4267 1.9135 -0.9968 H 0 0 0 0 0 0 -0.3495 1.9587 0.7643 H 0 0 0 0 0 0 0.4925 -0.4156 -0.9677 H 0 0 0 0 0 0 0.5631 -0.3700 0.7789 H 0 0 0 0 0 0 -1.9433 -0.0771 0.8682 H 0 0 0 0 0 0 -2.0126 -0.1264 -0.8720 H 0 0 0 0 0 0 -1.8071 -5.3594 -2.3806 H 0 0 0 0 0 0 -1.9030 -7.4881 -1.0626 H 0 0 0 0 0 0 -1.6395 -5.2186 2.6468 H 0 0 0 0 0 0 -0.6439 -8.5951 0.3029 H 0 0 0 0 0 0 0.6739 -10.5346 0.3096 H 0 0 0 0 0 0 0.9706 -12.8838 1.0249 H 0 0 0 0 0 0 -2.3732 -12.5143 3.7056 H 0 0 0 0 0 0 -2.7034 -10.1813 3.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02826372 > 38.4466 > 7.7062e-05 > 1 > ZINC02826372-2748 $$$$ ZINC02826927 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.5778 1.2561 -5.8410 C 0 0 0 0 0 0 5.5067 1.1931 -4.3105 C 0 0 0 0 0 0 4.8209 -0.0833 -3.8032 C 0 0 0 0 0 0 4.7520 -0.1388 -2.2711 C 0 0 0 0 0 0 4.0817 -1.3638 -1.8360 N 0 0 2 0 0 0 3.7152 -1.5304 -0.1716 S 0 0 0 0 0 0 4.8883 -1.0529 0.5738 O 0 0 0 0 0 0 3.2045 -2.8958 0.0073 O 0 0 0 0 0 0 2.3683 -0.3711 0.0514 C 0 0 0 0 0 0 1.1241 -0.6439 -0.5450 C 0 0 0 0 0 0 0.0602 0.2671 -0.3909 C 0 0 0 0 0 0 0.2398 1.4583 0.3475 C 0 0 0 0 0 0 1.4958 1.7163 0.9530 C 0 0 0 0 0 0 2.5591 0.8041 0.8015 C 0 0 0 0 0 0 -0.8812 2.3220 0.4726 N 0 0 0 0 0 0 -0.9175 3.6322 0.7758 C 0 0 0 0 0 0 0.0815 4.3283 0.9382 O 0 0 0 0 0 0 -2.2665 4.2367 0.8285 C 0 0 0 0 0 0 -2.7003 5.4910 0.4627 C 0 0 0 0 0 0 -4.1089 5.6899 0.7265 C 0 0 0 0 0 0 -4.9558 6.8025 0.5063 C 0 0 0 0 0 0 -6.3232 6.7800 0.8416 C 0 0 0 0 0 0 -6.8857 5.6255 1.4135 C 0 0 0 0 0 0 -6.0797 4.4976 1.6489 C 0 0 0 0 0 0 -4.7137 4.5302 1.3095 C 0 0 0 0 0 0 -3.5321 3.2459 1.5158 S 0 0 0 0 0 0 -1.7857 6.7440 -0.2430 Cl 0 0 0 0 0 0 6.0685 2.1727 -6.1700 H 0 0 0 0 0 0 6.1418 0.4154 -6.2464 H 0 0 0 0 0 0 4.5818 1.2370 -6.2847 H 0 0 0 0 0 0 4.9715 2.0686 -3.9401 H 0 0 0 0 0 0 6.5162 1.2545 -3.9013 H 0 0 0 0 0 0 5.3576 -0.9555 -4.1793 H 0 0 0 0 0 0 3.8117 -0.1393 -4.2146 H 0 0 0 0 0 0 4.2101 0.7263 -1.8862 H 0 0 0 0 0 0 5.7529 -0.1064 -1.8364 H 0 0 0 0 0 0 4.5798 -2.2004 -2.1344 H 0 0 0 0 0 0 1.0005 -1.5529 -1.1159 H 0 0 0 0 0 0 -0.8898 0.0435 -0.8545 H 0 0 0 0 0 0 1.6666 2.6044 1.5441 H 0 0 0 0 0 0 3.5185 1.0006 1.2579 H 0 0 0 0 0 0 -1.7817 1.9162 0.2754 H 0 0 0 0 0 0 -4.5274 7.6922 0.0688 H 0 0 0 0 0 0 -6.9396 7.6499 0.6606 H 0 0 0 0 0 0 -7.9359 5.6080 1.6730 H 0 0 0 0 0 0 -6.5041 3.6079 2.0908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC02826927 > 1.62128 > 0.000156881 > 1 > 5_R_6_4_37 > 5_R_6_4_37 > ZINC02826927-2749 $$$$ ZINC02827552 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.3683 -9.9439 5.5373 C 0 0 0 0 0 0 0.1209 -9.3156 4.1606 C 0 0 0 0 0 0 1.1981 -9.6974 3.1355 C 0 0 0 0 0 0 0.9451 -9.0653 1.7600 C 0 0 0 0 0 0 1.9914 -9.4599 0.8186 N 0 0 1 0 0 0 1.8625 -8.9951 -0.8269 S 0 0 0 0 0 0 0.4813 -9.2634 -1.2523 O 0 0 0 0 0 0 3.0085 -9.5960 -1.5214 O 0 0 0 0 0 0 2.1196 -7.2240 -0.7517 C 0 0 0 0 0 0 3.4193 -6.7198 -0.5644 C 0 0 0 0 0 0 3.6253 -5.3279 -0.4869 C 0 0 0 0 0 0 2.5284 -4.4355 -0.5913 C 0 0 0 0 0 0 1.2312 -4.9568 -0.7969 C 0 0 0 0 0 0 1.0241 -6.3487 -0.8714 C 0 0 0 0 0 0 2.6621 -3.0218 -0.5405 N 0 0 0 0 0 0 3.6374 -2.2803 0.0125 C 0 0 0 0 0 0 4.6585 -2.7297 0.5278 O 0 0 0 0 0 0 3.4355 -0.7955 -0.1007 C 0 0 0 0 0 0 4.5527 0.0495 -0.2859 C 0 0 0 0 0 0 4.3865 1.4458 -0.3790 C 0 0 0 0 0 0 3.1018 2.0103 -0.2758 C 0 0 0 0 0 0 1.9842 1.1790 -0.0736 C 0 0 0 0 0 0 2.1482 -0.2180 0.0191 C 0 0 0 0 0 0 2.8750 3.8944 -0.4009 Br 0 0 0 0 0 0 0.3770 -11.0329 5.4791 H 0 0 0 0 0 0 1.3237 -9.6232 5.9540 H 0 0 0 0 0 0 -0.4128 -9.6573 6.2421 H 0 0 0 0 0 0 0.0794 -8.2305 4.2635 H 0 0 0 0 0 0 -0.8584 -9.6279 3.7949 H 0 0 0 0 0 0 1.2315 -10.7836 3.0340 H 0 0 0 0 0 0 2.1762 -9.3908 3.5087 H 0 0 0 0 0 0 0.9176 -7.9775 1.8360 H 0 0 0 0 0 0 -0.0224 -9.3855 1.3685 H 0 0 0 0 0 0 2.9446 -9.3512 1.1581 H 0 0 0 0 0 0 4.2525 -7.4037 -0.4910 H 0 0 0 0 0 0 4.6363 -4.9694 -0.3590 H 0 0 0 0 0 0 0.3807 -4.2974 -0.8926 H 0 0 0 0 0 0 0.0326 -6.7513 -1.0220 H 0 0 0 0 0 0 1.8993 -2.4870 -0.9216 H 0 0 0 0 0 0 5.5442 -0.3768 -0.3570 H 0 0 0 0 0 0 5.2443 2.0860 -0.5251 H 0 0 0 0 0 0 1.0021 1.6197 0.0180 H 0 0 0 0 0 0 1.2788 -0.8333 0.1992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02827552 > -1.37844 > 7.70369e-05 > 1 > 5_S_6_4_34 > 5_S_6_4_34 > ZINC02827552-2750 $$$$ ZINC02828602 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.8902 1.3668 0.5235 C 0 0 0 0 0 0 3.5519 2.0879 0.7245 C 0 0 0 0 0 0 2.3466 1.2051 0.3715 C 0 0 0 0 0 0 1.0109 1.9335 0.5734 C 0 0 0 0 0 0 -0.1049 1.0588 0.2146 N 0 0 2 0 0 0 -1.6748 1.7411 0.1636 S 0 0 0 0 0 0 -2.6057 0.6262 -0.0535 O 0 0 0 0 0 0 -1.7974 2.6183 1.3363 O 0 0 0 0 0 0 -1.6177 2.7477 -1.3167 C 0 0 0 0 0 0 -1.7037 4.1494 -1.2266 C 0 0 0 0 0 0 -1.6384 4.9297 -2.3983 C 0 0 0 0 0 0 -1.4784 4.3092 -3.6631 C 0 0 0 0 0 0 -1.4056 2.9001 -3.7380 C 0 0 0 0 0 0 -1.4685 2.1198 -2.5664 C 0 0 0 0 0 0 -1.4244 5.0314 -4.8851 N 0 0 0 0 0 0 -1.1139 6.3225 -5.0920 C 0 0 0 0 0 0 -0.7066 7.0938 -4.2259 O 0 0 0 0 0 0 -1.1855 6.7613 -6.5255 C 0 0 0 0 0 0 -0.2618 7.7113 -7.0160 C 0 0 0 0 0 0 -0.3250 8.1442 -8.3554 C 0 0 0 0 0 0 -1.3206 7.6367 -9.2119 C 0 0 0 0 0 0 -2.2564 6.7041 -8.7266 C 0 0 0 0 0 0 -2.1937 6.2709 -7.3886 C 0 0 0 0 0 0 -3.4839 6.0900 -9.7698 Cl 0 0 0 0 0 0 4.9590 0.4774 1.1508 H 0 0 0 0 0 0 5.0210 1.0565 -0.5137 H 0 0 0 0 0 0 5.7257 2.0184 0.7814 H 0 0 0 0 0 0 3.5359 2.9914 0.1132 H 0 0 0 0 0 0 3.4738 2.4174 1.7616 H 0 0 0 0 0 0 2.3691 0.3019 0.9830 H 0 0 0 0 0 0 2.4291 0.8786 -0.6665 H 0 0 0 0 0 0 0.9757 2.8348 -0.0405 H 0 0 0 0 0 0 0.8953 2.2511 1.6115 H 0 0 0 0 0 0 -0.1424 0.2254 0.7988 H 0 0 0 0 0 0 -1.8211 4.6197 -0.2610 H 0 0 0 0 0 0 -1.7196 6.0028 -2.3022 H 0 0 0 0 0 0 -1.2921 2.4031 -4.6907 H 0 0 0 0 0 0 -1.4046 1.0420 -2.6108 H 0 0 0 0 0 0 -1.5972 4.5034 -5.7246 H 0 0 0 0 0 0 0.4997 8.1103 -6.3589 H 0 0 0 0 0 0 0.3874 8.8685 -8.7235 H 0 0 0 0 0 0 -1.3733 7.9680 -10.2388 H 0 0 0 0 0 0 -2.9370 5.5720 -7.0338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC02828602 > -8.14523 > 7.91378e-05 > 1 > 5_R_6_4_34 > 5_R_6_4_34 > ZINC02828602-2751 $$$$ ZINC02829446 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.8447 3.5387 1.9357 C 0 0 0 0 0 0 1.9654 2.7552 1.2925 C 0 0 0 0 0 0 2.1944 2.1608 -0.0802 C 0 0 0 0 0 0 2.1700 0.7479 -0.0155 O 0 0 0 0 0 0 2.3564 0.0338 -1.1415 C 0 0 0 0 0 0 2.5495 0.5491 -2.2455 O 0 0 0 0 0 0 2.3044 -1.4414 -0.9125 C 0 0 0 0 0 0 2.1166 -1.9912 0.3775 C 0 0 0 0 0 0 2.0712 -3.3866 0.5566 C 0 0 0 0 0 0 2.2129 -4.2475 -0.5474 C 0 0 0 0 0 0 2.4025 -3.7239 -1.8448 C 0 0 0 0 0 0 2.4457 -2.3193 -2.0115 C 0 0 0 0 0 0 2.5528 -4.6106 -2.9954 C 0 0 0 0 0 0 2.3781 -5.9553 -3.1702 C 0 0 0 0 0 0 2.6872 -6.2304 -4.5325 C 0 0 0 0 0 0 3.0293 -5.0343 -5.0987 C 0 0 0 0 0 0 2.9631 -4.0475 -4.1654 O 0 0 0 0 0 0 3.4270 -4.6704 -6.4241 C 0 0 0 0 0 0 3.2068 -3.5615 -7.1750 C 0 0 0 0 0 0 2.2919 -2.4676 -6.7891 C 0 0 0 0 0 0 1.5320 -2.4809 -5.8244 O 0 0 0 0 0 0 2.2774 -1.3878 -7.5887 N 0 0 0 0 0 0 2.9518 -1.2143 -8.7495 C 0 0 0 0 0 0 2.8368 0.1687 -9.6500 S 0 0 0 0 0 0 3.7170 -2.2647 -9.1284 N 0 0 0 0 0 0 3.8945 -3.4213 -8.4689 C 0 0 0 0 0 0 4.6249 -4.2804 -8.9619 O 0 0 0 0 0 0 3.7968 3.7962 1.4939 H 0 0 0 0 0 0 2.6243 3.9336 2.9169 H 0 0 0 0 0 0 1.0225 2.5146 1.7623 H 0 0 0 0 0 0 3.1547 2.4984 -0.4734 H 0 0 0 0 0 0 1.4161 2.5166 -0.7568 H 0 0 0 0 0 0 2.0060 -1.3521 1.2411 H 0 0 0 0 0 0 1.9277 -3.7969 1.5457 H 0 0 0 0 0 0 2.1772 -5.3151 -0.3854 H 0 0 0 0 0 0 2.5810 -1.9020 -3.0009 H 0 0 0 0 0 0 2.0607 -6.6503 -2.4085 H 0 0 0 0 0 0 2.6560 -7.1852 -5.0365 H 0 0 0 0 0 0 4.1078 -5.4005 -6.8399 H 0 0 0 0 0 0 1.6739 -0.6330 -7.2964 H 0 0 0 0 0 0 4.2143 -2.1695 -10.0015 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 M END > ZINC02829446 > -34.4194 > 0.000156598 > 1 > ZINC02829446-2752 $$$$ ZINC02830522 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.1181 7.5358 -0.3645 C 0 0 0 0 0 0 3.9962 6.0391 -0.6748 C 0 0 0 0 0 0 2.9591 5.3351 0.2132 C 0 0 0 0 0 0 2.8343 3.8384 -0.0941 C 0 0 0 0 0 0 1.8573 3.2837 0.7744 O 0 0 0 0 0 0 1.5744 1.9396 0.6696 C 0 0 0 0 0 0 0.5852 1.4286 1.5318 C 0 0 0 0 0 0 0.2299 0.0663 1.4967 C 0 0 0 0 0 0 0.8701 -0.8177 0.6025 C 0 0 0 0 0 0 1.8518 -0.3062 -0.2788 C 0 0 0 0 0 0 2.2046 1.0579 -0.2431 C 0 0 0 0 0 0 0.4732 -2.2678 0.5730 C 0 0 0 0 0 0 -0.6975 -2.5788 0.7836 O 0 0 0 0 0 0 1.5172 -3.1001 0.3725 N 0 0 0 0 0 0 1.5987 -4.4550 0.2542 C 0 0 0 0 0 0 0.3537 -5.5789 0.3024 S 0 0 0 0 0 0 2.9191 -4.7581 0.1126 N 0 0 0 0 0 0 3.5658 -6.0208 -0.0396 C 0 0 0 0 0 0 3.1475 -6.9342 -1.0368 C 0 0 0 0 0 0 3.8196 -8.1555 -1.2211 C 0 0 0 0 0 0 4.9380 -8.4673 -0.4298 C 0 0 0 0 0 0 5.3850 -7.5538 0.5428 C 0 0 0 0 0 0 4.7116 -6.3263 0.7523 C 0 0 0 0 0 0 5.2499 -5.3617 1.7785 C 0 0 0 0 0 0 5.2220 -4.1447 1.6091 O 0 0 0 0 0 0 5.7017 -5.8948 2.9073 N 0 0 0 0 0 0 3.1692 8.0504 -0.5197 H 0 0 0 0 0 0 4.4238 7.7020 0.6690 H 0 0 0 0 0 0 4.8599 8.0083 -1.0091 H 0 0 0 0 0 0 4.9702 5.5650 -0.5463 H 0 0 0 0 0 0 3.7270 5.9106 -1.7241 H 0 0 0 0 0 0 1.9845 5.8080 0.0850 H 0 0 0 0 0 0 3.2269 5.4629 1.2628 H 0 0 0 0 0 0 3.7971 3.3480 0.0584 H 0 0 0 0 0 0 2.5376 3.6981 -1.1348 H 0 0 0 0 0 0 0.0901 2.0929 2.2253 H 0 0 0 0 0 0 -0.5390 -0.3028 2.1620 H 0 0 0 0 0 0 2.3333 -0.9473 -1.0030 H 0 0 0 0 0 0 2.9583 1.4063 -0.9326 H 0 0 0 0 0 0 2.3828 -2.5966 0.3033 H 0 0 0 0 0 0 3.5774 -4.0278 0.3524 H 0 0 0 0 0 0 2.3018 -6.7052 -1.6694 H 0 0 0 0 0 0 3.4789 -8.8477 -1.9775 H 0 0 0 0 0 0 5.4609 -9.4013 -0.5802 H 0 0 0 0 0 0 6.2675 -7.7982 1.1157 H 0 0 0 0 0 0 5.6403 -6.8900 3.0472 H 0 0 0 0 0 0 6.0398 -5.2771 3.6271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02830522 > 8.25011 > 0.000105437 > 1 > ZINC02830522-2753 $$$$ ZINC02831091 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.7945 -2.8227 -2.5126 C 0 0 0 0 0 0 2.7038 -1.7942 -2.8530 C 0 0 0 0 0 0 1.3332 -2.1805 -2.2870 C 0 0 0 0 0 0 0.9742 -3.3515 -2.3774 O 0 0 0 0 0 0 0.6406 -1.1618 -1.7297 N 0 0 0 0 0 0 -0.5956 -1.1043 -1.1544 C 0 0 0 0 0 0 -1.7115 -2.3419 -0.9581 S 0 0 0 0 0 0 -0.7797 0.1749 -0.7199 N 0 0 0 0 0 0 -1.9420 0.7708 -0.1592 C 0 0 0 0 0 0 -3.1981 0.7219 -0.8035 C 0 0 0 0 0 0 -4.3092 1.3784 -0.2419 C 0 0 0 0 0 0 -4.1797 2.1141 0.9546 C 0 0 0 0 0 0 -2.9162 2.1737 1.5902 C 0 0 0 0 0 0 -1.8053 1.5153 1.0293 C 0 0 0 0 0 0 -5.3523 2.7356 1.4612 N 0 0 0 0 0 0 -5.4955 3.6684 2.4202 C 0 0 0 0 0 0 -4.5689 4.1960 3.0322 O 0 0 0 0 0 0 -6.9310 4.1103 2.7186 C 0 0 0 0 0 0 -7.8414 3.2001 2.1053 O 0 0 0 0 0 0 -9.0799 3.6804 1.7473 C 0 0 0 0 0 0 -9.7576 4.6255 2.5558 C 0 0 0 0 0 0 -11.0403 5.0830 2.2038 C 0 0 0 0 0 0 -11.6652 4.5951 1.0437 C 0 0 0 0 0 0 -11.0029 3.6506 0.2376 C 0 0 0 0 0 0 -9.7092 3.1843 0.5718 C 0 0 0 0 0 0 -9.0446 2.2048 -0.3184 N 0 3 0 0 0 0 -9.7574 1.5135 -1.0394 O 0 0 0 0 0 0 -7.8170 2.1416 -0.3272 O 0 5 0 0 0 0 3.5630 -3.8002 -2.9390 H 0 0 0 0 0 0 4.7619 -2.5126 -2.9073 H 0 0 0 0 0 0 3.8977 -2.9495 -1.4342 H 0 0 0 0 0 0 2.6089 -1.7069 -3.9358 H 0 0 0 0 0 0 3.0056 -0.8142 -2.4829 H 0 0 0 0 0 0 1.1406 -0.2938 -1.7729 H 0 0 0 0 0 0 0.0283 0.7730 -0.6957 H 0 0 0 0 0 0 -3.3206 0.1742 -1.7269 H 0 0 0 0 0 0 -5.2632 1.3127 -0.7453 H 0 0 0 0 0 0 -2.7733 2.7114 2.5149 H 0 0 0 0 0 0 -0.8520 1.5767 1.5329 H 0 0 0 0 0 0 -6.2252 2.4590 1.0264 H 0 0 0 0 0 0 -7.0881 4.1286 3.7977 H 0 0 0 0 0 0 -7.0566 5.1252 2.3372 H 0 0 0 0 0 0 -9.3097 4.9980 3.4654 H 0 0 0 0 0 0 -11.5487 5.8025 2.8302 H 0 0 0 0 0 0 -12.6528 4.9415 0.7729 H 0 0 0 0 0 0 -11.4916 3.2823 -0.6533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02831091 > 29.6404 > 0.000118503 > 1 > ZINC02831091-2754 $$$$ ZINC02835179 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.2425 -6.1379 -0.0081 C 0 0 0 0 0 0 -0.5405 -4.7505 -0.0462 O 0 0 0 0 0 0 -1.8642 -4.3660 -0.1146 C 0 0 0 0 0 0 -2.9426 -5.2815 -0.2002 C 0 0 0 0 0 0 -4.2759 -4.8281 -0.2608 C 0 0 0 0 0 0 -4.5342 -3.4422 -0.2271 C 0 0 0 0 0 0 -3.4716 -2.5244 -0.1498 C 0 0 0 0 0 0 -2.1303 -2.9778 -0.0940 C 0 0 0 0 0 0 -1.0405 -2.1361 -0.0135 O 0 0 0 0 0 0 -1.2592 -0.7312 -0.0094 C 0 0 0 0 0 0 0.0340 0.0672 0.0689 C 0 0 0 0 0 0 1.2837 -0.5925 0.1044 C 0 0 0 0 0 0 2.4801 0.1474 0.1757 C 0 0 0 0 0 0 2.4366 1.5538 0.2117 C 0 0 0 0 0 0 1.1954 2.2177 0.1760 C 0 0 0 0 0 0 -0.0035 1.4810 0.1047 C 0 0 0 0 0 0 -1.5063 2.3343 0.0621 Cl 0 0 0 0 0 0 -5.4201 -5.8419 -0.3242 C 0 0 1 0 0 0 -5.0134 -6.8034 -0.6413 H 0 0 0 0 0 0 -6.1015 -5.9855 1.0759 C 0 0 2 0 0 0 -5.9163 -5.0606 1.6226 H 0 0 0 0 0 0 -5.4761 -7.1052 1.9375 C 0 0 0 0 0 0 -4.4223 -7.6607 1.6301 O 0 0 0 0 0 0 -6.2038 -7.5086 3.2278 C 0 0 0 0 0 0 -7.5375 -6.7679 3.4845 C 0 0 0 0 0 0 -8.2867 -6.4464 2.2078 C 0 0 0 0 0 0 -7.6377 -6.1191 1.0786 C 0 0 0 0 0 0 -8.3203 -5.8313 -0.0960 N 0 0 0 0 0 0 -7.7065 -5.5040 -1.2894 C 0 0 0 0 0 0 -6.3803 -5.4877 -1.3585 N 0 0 0 0 0 0 -6.0328 -5.2064 -2.6381 N 0 0 0 0 0 0 -7.2171 -5.0229 -3.2228 C 0 0 0 0 0 0 -8.3136 -5.2047 -2.4237 N 0 0 0 0 0 0 0.8362 -6.2710 0.0725 H 0 0 0 0 0 0 -0.6995 -6.6211 0.8567 H 0 0 0 0 0 0 -0.5690 -6.6405 -0.9194 H 0 0 0 0 0 0 -2.7689 -6.3466 -0.2115 H 0 0 0 0 0 0 -5.5496 -3.0758 -0.2684 H 0 0 0 0 0 0 -3.7146 -1.4736 -0.1344 H 0 0 0 0 0 0 -1.8782 -0.4594 0.8471 H 0 0 0 0 0 0 -1.7846 -0.4374 -0.9195 H 0 0 0 0 0 0 1.3310 -1.6722 0.0768 H 0 0 0 0 0 0 3.4303 -0.3669 0.2024 H 0 0 0 0 0 0 3.3534 2.1227 0.2662 H 0 0 0 0 0 0 1.1601 3.2969 0.2031 H 0 0 0 0 0 0 -5.5288 -7.3815 4.0741 H 0 0 0 0 0 0 -6.4005 -8.5779 3.1496 H 0 0 0 0 0 0 -7.3619 -5.8389 4.0284 H 0 0 0 0 0 0 -8.1744 -7.3859 4.1180 H 0 0 0 0 0 0 -9.3668 -6.4909 2.2463 H 0 0 0 0 0 0 -9.3286 -5.8630 -0.1239 H 0 0 0 0 0 0 -7.2949 -4.7631 -4.2687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC02835179 > 18_R_30_5_20_19 > 20_S_22_27_18_21 > 32.1395 > 4.36772e-05 > 1 > 18_R_30_5_20_19 > 20_S_22_27_18_21 > 18_R_30_5_20_19 > 20_S_22_27_18_21 > ZINC02835179-2755 $$$$ ZINC02835320 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7604 0.6742 0.1369 C 0 0 0 0 0 0 -0.8509 1.8328 -0.2164 C 0 0 0 0 0 0 0.1532 1.6741 -1.1923 C 0 0 0 0 0 0 1.0052 2.7489 -1.5083 C 0 0 0 0 0 0 0.8495 3.9890 -0.8584 C 0 0 0 0 0 0 -0.1700 4.1655 0.1074 C 0 0 0 0 0 0 -1.0066 3.0754 0.4319 C 0 0 0 0 0 0 -0.3495 5.4771 0.8169 C 0 0 0 0 0 0 -0.7276 5.5071 1.9852 O 0 0 0 0 0 0 -0.1615 6.5508 0.0352 N 0 0 0 0 0 0 -0.2071 7.9231 0.3792 C 0 0 0 0 0 0 -0.2390 8.3788 1.6375 N 0 0 0 0 0 0 -0.2589 9.7654 1.6870 N 0 0 0 0 0 0 -0.2341 10.3181 0.4693 C 0 0 0 0 0 0 -0.1720 9.1675 -0.8595 S 0 0 0 0 0 0 -0.2457 12.0498 0.1453 S 0 0 0 0 0 0 -0.4501 12.6688 1.8548 C 0 0 0 0 0 0 -0.5337 14.1908 1.9805 C 0 0 0 0 0 0 -0.8772 14.6803 3.0532 O 0 0 0 0 0 0 -0.2225 14.8982 0.8807 N 0 0 0 0 0 0 -0.2178 16.3037 0.6597 C 0 0 0 0 0 0 -0.1132 17.2354 1.7193 C 0 0 0 0 0 0 -0.0787 18.6144 1.4541 C 0 0 0 0 0 0 -0.1354 19.0770 0.1294 C 0 0 0 0 0 0 -0.2273 18.1655 -0.9422 C 0 0 0 0 0 0 -0.2734 16.7701 -0.6810 C 0 0 0 0 0 0 -0.3809 15.7619 -1.8223 C 0 0 0 0 0 0 -0.2709 18.7185 -2.3567 C 0 0 0 0 0 0 -2.0663 0.7259 1.1824 H 0 0 0 0 0 0 -2.6558 0.6949 -0.4846 H 0 0 0 0 0 0 -1.2557 -0.2799 -0.0174 H 0 0 0 0 0 0 0.2809 0.7251 -1.6934 H 0 0 0 0 0 0 1.7852 2.6167 -2.2444 H 0 0 0 0 0 0 1.5312 4.7919 -1.0983 H 0 0 0 0 0 0 -1.7728 3.1997 1.1857 H 0 0 0 0 0 0 0.0226 6.3403 -0.9303 H 0 0 0 0 0 0 -1.3578 12.2425 2.2841 H 0 0 0 0 0 0 0.3842 12.3251 2.4673 H 0 0 0 0 0 0 -0.0317 14.3261 0.0723 H 0 0 0 0 0 0 -0.0482 16.9148 2.7480 H 0 0 0 0 0 0 -0.0022 19.3168 2.2710 H 0 0 0 0 0 0 -0.1034 20.1408 -0.0572 H 0 0 0 0 0 0 -1.1551 15.0239 -1.6103 H 0 0 0 0 0 0 -0.6432 16.2142 -2.7764 H 0 0 0 0 0 0 0.5678 15.2403 -1.9502 H 0 0 0 0 0 0 0.5217 18.2821 -2.9649 H 0 0 0 0 0 0 -1.2330 18.5019 -2.8215 H 0 0 0 0 0 0 -0.1344 19.8002 -2.3665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02835320 > -14.9902 > 6.80188e-05 > 1 > ZINC02835320-2756 $$$$ ZINC02835549 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.2912 1.6071 -1.5408 C 0 0 0 0 0 0 0.8708 1.8607 -1.0708 C 0 0 0 0 0 0 -0.0855 2.3739 -1.9706 C 0 0 0 0 0 0 -1.4056 2.6130 -1.5442 C 0 0 0 0 0 0 -1.7884 2.3507 -0.2120 C 0 0 0 0 0 0 -0.8278 1.8258 0.6866 C 0 0 0 0 0 0 0.4937 1.5846 0.2625 C 0 0 0 0 0 0 1.6367 0.9438 1.3890 Cl 0 0 0 0 0 0 -3.1440 2.6055 0.1351 N 0 0 0 0 0 0 -3.7175 2.7282 1.3452 C 0 0 0 0 0 0 -3.1154 2.6394 2.4114 O 0 0 0 0 0 0 -5.2209 3.0062 1.3647 C 0 0 0 0 0 0 -5.9517 3.3916 -0.2666 S 0 0 0 0 0 0 -7.6236 3.6606 0.2310 C 0 0 0 0 0 0 -8.0800 3.4844 1.4701 N 0 0 0 0 0 0 -9.4182 3.7931 1.4151 N 0 0 0 0 0 0 -9.6720 4.1211 0.1440 C 0 0 0 0 0 0 -8.5691 4.0692 -0.6374 N 0 0 0 0 0 0 -8.4232 4.3819 -2.0505 C 0 0 0 0 0 0 -11.0108 4.4988 -0.3036 C 0 0 0 0 0 0 -11.7486 5.4566 0.4239 C 0 0 0 0 0 0 -13.0372 5.8359 -0.0001 C 0 0 0 0 0 0 -13.5988 5.2540 -1.1533 C 0 0 0 0 0 0 -12.8709 4.2917 -1.8800 C 0 0 0 0 0 0 -11.5822 3.9139 -1.4549 C 0 0 0 0 0 0 -14.8230 5.6139 -1.5572 N 0 0 0 0 0 0 2.9952 2.1950 -0.9510 H 0 0 0 0 0 0 2.5450 0.5528 -1.4262 H 0 0 0 0 0 0 2.4219 1.8749 -2.5893 H 0 0 0 0 0 0 0.1884 2.5871 -2.9936 H 0 0 0 0 0 0 -2.1204 3.0070 -2.2522 H 0 0 0 0 0 0 -1.0796 1.5910 1.7094 H 0 0 0 0 0 0 -3.7817 2.7727 -0.6297 H 0 0 0 0 0 0 -5.7205 2.1341 1.7879 H 0 0 0 0 0 0 -5.4041 3.8393 2.0446 H 0 0 0 0 0 0 -8.5103 3.4684 -2.6387 H 0 0 0 0 0 0 -9.1903 5.0897 -2.3650 H 0 0 0 0 0 0 -7.4503 4.8362 -2.2381 H 0 0 0 0 0 0 -11.3227 5.9009 1.3122 H 0 0 0 0 0 0 -13.5847 6.5732 0.5688 H 0 0 0 0 0 0 -13.2926 3.8354 -2.7638 H 0 0 0 0 0 0 -11.0363 3.1671 -2.0117 H 0 0 0 0 0 0 -15.3008 5.0980 -2.2819 H 0 0 0 0 0 0 -15.4110 6.1852 -0.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02835549 > -6.94176 > 0.000118792 > 1 > ZINC02835549-2757 $$$$ ZINC02835571 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.9415 0.7699 0.1001 C 0 0 0 0 0 0 2.6460 0.9003 0.9122 C 0 0 0 0 0 0 1.4934 1.5205 0.0993 C 0 0 0 0 0 0 0.1770 1.6078 0.8794 C 0 0 0 0 0 0 0.1903 1.6116 2.1084 O 0 0 0 0 0 0 -0.9360 1.6967 0.1310 N 0 0 0 0 0 0 -2.2951 1.7831 0.5417 C 0 0 0 0 0 0 -2.7562 1.3926 1.8213 C 0 0 0 0 0 0 -4.1224 1.4949 2.1425 C 0 0 0 0 0 0 -5.0437 1.9726 1.1930 C 0 0 0 0 0 0 -4.6036 2.3466 -0.0959 C 0 0 0 0 0 0 -3.2257 2.2546 -0.4088 C 0 0 0 0 0 0 -5.5731 2.8375 -1.0115 N 0 0 0 0 0 0 -5.5627 2.8118 -2.3544 C 0 0 0 0 0 0 -4.6307 2.3833 -3.0331 O 0 0 0 0 0 0 -6.8080 3.3640 -3.0536 C 0 0 0 0 0 0 -7.8316 3.5884 -2.0869 O 0 0 0 0 0 0 -8.8043 4.5106 -2.3973 C 0 0 0 0 0 0 -9.3100 4.6240 -3.7156 C 0 0 0 0 0 0 -10.3353 5.5397 -4.0149 C 0 0 0 0 0 0 -10.8736 6.3476 -2.9989 C 0 0 0 0 0 0 -10.3813 6.2388 -1.6850 C 0 0 0 0 0 0 -9.3446 5.3296 -1.3680 C 0 0 0 0 0 0 -8.8420 5.2684 0.0222 N 0 3 0 0 0 0 -9.6111 5.5943 0.9213 O 0 0 0 0 0 0 -7.6766 4.9325 0.2170 O 0 5 0 0 0 0 -6.7164 2.0719 1.6183 Cl 0 0 0 0 0 0 4.2900 1.7429 -0.2476 H 0 0 0 0 0 0 4.7355 0.3319 0.7058 H 0 0 0 0 0 0 3.8006 0.1309 -0.7722 H 0 0 0 0 0 0 2.8387 1.5080 1.7981 H 0 0 0 0 0 0 2.3484 -0.0832 1.2793 H 0 0 0 0 0 0 1.3319 0.9318 -0.8044 H 0 0 0 0 0 0 1.7664 2.5266 -0.2202 H 0 0 0 0 0 0 -0.7807 1.7525 -0.8630 H 0 0 0 0 0 0 -2.0829 1.0068 2.5723 H 0 0 0 0 0 0 -4.4666 1.2004 3.1228 H 0 0 0 0 0 0 -2.8696 2.5593 -1.3811 H 0 0 0 0 0 0 -6.4402 3.1668 -0.6009 H 0 0 0 0 0 0 -6.5318 4.2882 -3.5643 H 0 0 0 0 0 0 -7.1458 2.6463 -3.8020 H 0 0 0 0 0 0 -8.9319 3.9978 -4.5100 H 0 0 0 0 0 0 -10.7155 5.6151 -5.0241 H 0 0 0 0 0 0 -11.6647 7.0488 -3.2250 H 0 0 0 0 0 0 -10.7983 6.8655 -0.9095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02835571 > 23.242 > 0.000131331 > 1 > ZINC02835571-2758 $$$$ ZINC02836049 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0822 3.2750 2.7234 C 0 0 0 0 0 0 -0.1833 2.8952 1.2813 C 0 0 0 0 0 0 0.3987 3.6368 0.2329 C 0 0 0 0 0 0 0.1487 3.2794 -1.1058 C 0 0 0 0 0 0 -0.6813 2.1802 -1.3999 C 0 0 0 0 0 0 -1.2624 1.4262 -0.3599 C 0 0 0 0 0 0 -1.0172 1.7976 0.9828 C 0 0 0 0 0 0 -2.0928 0.3794 -0.6882 O 0 0 0 0 0 0 -1.8701 -0.8653 -0.2205 C 0 0 0 0 0 0 -0.9360 -1.2133 0.4997 O 0 0 0 0 0 0 -2.8717 -1.6855 -0.6905 N 0 0 0 0 0 0 -2.9603 -3.1061 -0.3855 C 0 0 0 0 0 0 -4.4234 -3.5092 -0.1860 C 0 0 0 0 0 0 -5.1593 -3.1508 -1.3438 O 0 0 0 0 0 0 -6.4721 -3.4421 -1.4116 C 0 0 0 0 0 0 -7.0704 -4.0611 -0.5322 O 0 0 0 0 0 0 -7.0292 -2.9731 -2.6107 N 0 0 0 0 0 0 -8.4092 -2.9536 -2.9619 C 0 0 0 0 0 0 -9.2294 -4.0799 -2.7187 C 0 0 0 0 0 0 -10.5884 -4.0678 -3.0899 C 0 0 0 0 0 0 -11.1396 -2.9319 -3.7109 C 0 0 0 0 0 0 -10.3313 -1.8071 -3.9603 C 0 0 0 0 0 0 -8.9716 -1.8167 -3.5906 C 0 0 0 0 0 0 -12.8023 -2.9172 -4.1663 Cl 0 0 0 0 0 0 -6.1847 -2.1849 -3.4401 O 0 0 0 0 0 0 -0.7041 3.9350 3.0902 H 0 0 0 0 0 0 0.1108 2.3880 3.3573 H 0 0 0 0 0 0 1.0384 3.7891 2.8236 H 0 0 0 0 0 0 1.0379 4.4806 0.4504 H 0 0 0 0 0 0 0.5941 3.8486 -1.9085 H 0 0 0 0 0 0 -0.8721 1.9113 -2.4282 H 0 0 0 0 0 0 -1.4655 1.2281 1.7842 H 0 0 0 0 0 0 -3.5771 -1.2616 -1.2748 H 0 0 0 0 0 0 -2.5202 -3.6699 -1.2084 H 0 0 0 0 0 0 -2.3885 -3.3535 0.5108 H 0 0 0 0 0 0 -4.4977 -4.5837 -0.0119 H 0 0 0 0 0 0 -4.8411 -3.0058 0.6874 H 0 0 0 0 0 0 -8.8215 -4.9612 -2.2438 H 0 0 0 0 0 0 -11.2094 -4.9304 -2.8970 H 0 0 0 0 0 0 -10.7595 -0.9343 -4.4314 H 0 0 0 0 0 0 -8.3772 -0.9335 -3.7744 H 0 0 0 0 0 0 -6.6758 -2.1247 -4.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02836049 > -1.41027 > 7.9708e-05 > 1 > ZINC02836049-2759 $$$$ ZINC02836351 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.5875 5.5553 0.3415 C 0 0 0 0 0 0 -1.2171 6.0255 0.2101 N 0 0 0 0 0 0 -0.0578 5.3374 0.3180 C 0 0 0 0 0 0 1.0179 6.1017 0.0980 N 0 0 0 0 0 0 0.5431 7.3682 -0.1448 N 0 0 0 0 0 0 -0.7845 7.2710 -0.0639 C 0 0 0 0 0 0 -1.8960 8.6194 -0.2867 S 0 0 0 0 0 0 -0.6778 9.9272 -0.6452 C 0 0 0 0 0 0 -1.2706 11.3070 -0.9242 C 0 0 0 0 0 0 -2.4916 11.4511 -0.9942 O 0 0 0 0 0 0 -0.3943 12.4548 -1.1223 N 0 0 0 0 0 0 1.0090 12.5090 -1.1858 C 0 0 0 0 0 0 2.0310 11.5324 -1.0744 C 0 0 0 0 0 0 3.3838 11.8992 -1.1927 C 0 0 0 0 0 0 3.7300 13.2397 -1.4263 C 0 0 0 0 0 0 2.7220 14.2136 -1.5423 C 0 0 0 0 0 0 1.3541 13.8746 -1.4257 C 0 0 0 0 0 0 0.1540 14.6360 -1.5023 C 0 0 0 0 0 0 -0.8841 13.7700 -1.2903 C 0 0 0 0 0 0 -2.3240 14.2204 -1.2753 C 0 0 0 0 0 0 -2.4772 15.7554 -1.2730 C 0 0 0 0 0 0 -1.4408 16.4565 -2.1703 C 0 0 0 0 0 0 -0.0008 16.1070 -1.7533 C 0 0 0 0 0 0 0.0559 3.9160 0.6288 C 0 0 0 0 0 0 -0.6335 3.3573 1.7273 C 0 0 0 0 0 0 -0.5191 1.9818 2.0085 C 0 0 0 0 0 0 0.2870 1.1608 1.1968 C 0 0 0 0 0 0 0.9846 1.7153 0.1058 C 0 0 0 0 0 0 0.8692 3.0903 -0.1760 C 0 0 0 0 0 0 1.7549 0.9351 -0.6633 N 0 0 0 0 0 0 -2.9377 5.7275 1.3592 H 0 0 0 0 0 0 -3.2371 6.0885 -0.3530 H 0 0 0 0 0 0 -2.6496 4.4918 0.1112 H 0 0 0 0 0 0 -0.0112 10.0079 0.2130 H 0 0 0 0 0 0 -0.1010 9.6228 -1.5181 H 0 0 0 0 0 0 1.8274 10.4901 -0.8998 H 0 0 0 0 0 0 4.1583 11.1491 -1.1054 H 0 0 0 0 0 0 4.7701 13.5216 -1.5183 H 0 0 0 0 0 0 2.9921 15.2429 -1.7238 H 0 0 0 0 0 0 -2.8299 13.8155 -2.1528 H 0 0 0 0 0 0 -2.8451 13.8275 -0.4017 H 0 0 0 0 0 0 -3.4927 16.0319 -1.5580 H 0 0 0 0 0 0 -2.3383 16.1171 -0.2533 H 0 0 0 0 0 0 -1.6020 16.1377 -3.2012 H 0 0 0 0 0 0 -1.5850 17.5373 -2.1564 H 0 0 0 0 0 0 0.2560 16.6560 -0.8467 H 0 0 0 0 0 0 0.6975 16.4420 -2.5210 H 0 0 0 0 0 0 -1.2456 3.9839 2.3597 H 0 0 0 0 0 0 -1.0469 1.5548 2.8487 H 0 0 0 0 0 0 0.3653 0.1070 1.4221 H 0 0 0 0 0 0 1.3998 3.5271 -1.0101 H 0 0 0 0 0 0 1.9755 -0.0083 -0.3787 H 0 0 0 0 0 0 2.3874 1.3458 -1.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02836351 > 10.0998 > 7.79715e-05 > 1 > ZINC02836351-2760 $$$$ ZINC02836579 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.3511 -2.2087 -2.5650 C 0 0 0 0 0 0 3.0964 -3.2067 -1.4197 C 0 0 0 0 0 0 4.2560 -4.2108 -1.3172 C 0 0 0 0 0 0 2.8509 -2.5089 -0.0613 C 0 0 0 0 0 0 1.5578 -1.6873 -0.0105 C 0 0 0 0 0 0 0.4890 -2.2244 -0.2923 O 0 0 0 0 0 0 1.6887 -0.3947 0.3347 N 0 0 0 0 0 0 0.6753 0.5942 0.4652 C 0 0 0 0 0 0 1.0564 1.9440 0.3135 C 0 0 0 0 0 0 0.1023 2.9713 0.4397 C 0 0 0 0 0 0 -1.2376 2.6592 0.7346 C 0 0 0 0 0 0 -1.6278 1.3169 0.9216 C 0 0 0 0 0 0 -0.6719 0.2894 0.7800 C 0 0 0 0 0 0 -2.9018 0.9994 1.2068 N 0 0 0 0 0 0 -3.7288 1.2634 2.6951 S 0 0 0 0 0 0 -5.1355 0.9530 2.4060 O 0 0 0 0 0 0 -2.9682 0.5102 3.7021 O 0 0 0 0 0 0 -3.5600 3.0193 3.0037 C 0 0 0 0 0 0 -2.5260 3.4879 3.8384 C 0 0 0 0 0 0 -2.3830 4.8732 4.0588 C 0 0 0 0 0 0 -3.2719 5.7798 3.4459 C 0 0 0 0 0 0 -4.3057 5.3052 2.6130 C 0 0 0 0 0 0 -4.4515 3.9206 2.3897 C 0 0 0 0 0 0 -3.0911 7.4732 3.7121 Cl 0 0 0 0 0 0 4.2289 -1.5917 -2.3712 H 0 0 0 0 0 0 3.5159 -2.7306 -3.5084 H 0 0 0 0 0 0 2.5001 -1.5433 -2.7153 H 0 0 0 0 0 0 2.1997 -3.7762 -1.6733 H 0 0 0 0 0 0 4.0613 -4.9615 -0.5504 H 0 0 0 0 0 0 4.4018 -4.7414 -2.2589 H 0 0 0 0 0 0 5.1944 -3.7149 -1.0670 H 0 0 0 0 0 0 3.7087 -1.8890 0.2014 H 0 0 0 0 0 0 2.7699 -3.2622 0.7234 H 0 0 0 0 0 0 2.6359 -0.0731 0.4494 H 0 0 0 0 0 0 2.0796 2.2037 0.0826 H 0 0 0 0 0 0 0.3968 4.0016 0.3029 H 0 0 0 0 0 0 -1.9599 3.4588 0.8067 H 0 0 0 0 0 0 -0.9789 -0.7347 0.9347 H 0 0 0 0 0 0 -3.1581 0.0845 0.8701 H 0 0 0 0 0 0 -1.8488 2.7824 4.2984 H 0 0 0 0 0 0 -1.5928 5.2416 4.6967 H 0 0 0 0 0 0 -4.9852 6.0039 2.1466 H 0 0 0 0 0 0 -5.2378 3.5418 1.7523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02836579 > -0.62482 > 0.000127503 > 1 > ZINC02836579-2761 $$$$ ZINC02836692 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.4213 4.4842 3.1939 C 0 0 0 0 0 0 -3.9143 3.8730 1.8725 C 0 0 0 0 0 0 -4.0105 2.3324 1.9006 C 0 0 1 0 0 0 -4.5517 2.0437 2.8028 H 0 0 0 0 0 0 -4.7954 1.7965 0.6878 C 0 0 0 0 0 0 -4.5684 2.2528 -0.4308 O 0 0 0 0 0 0 -5.6633 0.7979 0.9364 N 0 0 0 0 0 0 -6.3481 -0.0391 0.0157 C 0 0 0 0 0 0 -6.6238 0.3217 -1.3257 C 0 0 0 0 0 0 -7.2701 -0.5876 -2.1857 C 0 0 0 0 0 0 -7.6541 -1.8562 -1.7146 C 0 0 0 0 0 0 -7.4091 -2.2104 -0.3758 C 0 0 0 0 0 0 -6.7655 -1.3027 0.4867 C 0 0 0 0 0 0 -8.4956 -3.0936 -2.8878 Br 0 0 0 0 0 0 -2.3480 1.5787 2.0052 S 0 0 0 0 0 0 -2.8440 -0.1051 1.9080 C 0 0 0 0 0 0 -3.5700 -0.7052 2.8506 N 0 0 0 0 0 0 -3.8689 -1.9455 2.3381 N 0 0 0 0 0 0 -3.3162 -1.9886 1.1192 C 0 0 0 0 0 0 -2.6327 -0.8629 0.8166 N 0 0 0 0 0 0 -1.9030 -0.5165 -0.3918 C 0 0 0 0 0 0 -3.5065 -3.1281 0.2274 C 0 0 0 0 0 0 -3.2555 -4.4372 0.6887 C 0 0 0 0 0 0 -3.4646 -5.5416 -0.1605 C 0 0 0 0 0 0 -3.9350 -5.3422 -1.4734 C 0 0 0 0 0 0 -4.1911 -4.0375 -1.9379 C 0 0 0 0 0 0 -3.9761 -2.9343 -1.0900 C 0 0 0 0 0 0 -4.1427 -6.3912 -2.2779 N 0 0 0 0 0 0 -3.3953 5.5723 3.1305 H 0 0 0 0 0 0 -4.0750 4.2163 4.0242 H 0 0 0 0 0 0 -2.4136 4.1474 3.4392 H 0 0 0 0 0 0 -3.2543 4.1829 1.0606 H 0 0 0 0 0 0 -4.8926 4.2958 1.6378 H 0 0 0 0 0 0 -5.6873 0.4879 1.8984 H 0 0 0 0 0 0 -6.3459 1.2878 -1.7201 H 0 0 0 0 0 0 -7.4679 -0.3133 -3.2114 H 0 0 0 0 0 0 -7.7042 -3.1848 -0.0151 H 0 0 0 0 0 0 -6.5704 -1.6020 1.5073 H 0 0 0 0 0 0 -2.5526 0.0496 -1.0604 H 0 0 0 0 0 0 -1.5559 -1.4166 -0.8992 H 0 0 0 0 0 0 -1.0341 0.0930 -0.1425 H 0 0 0 0 0 0 -2.9076 -4.5935 1.6997 H 0 0 0 0 0 0 -3.2660 -6.5373 0.2086 H 0 0 0 0 0 0 -4.5585 -3.8712 -2.9404 H 0 0 0 0 0 0 -4.1930 -1.9383 -1.4480 H 0 0 0 0 0 0 -4.6305 -6.2776 -3.1551 H 0 0 0 0 0 0 -4.1097 -7.3332 -1.9157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02836692 > 3_S_15_5_2_4 > -11.5898 > 0.000131083 > 1 > 3_S_15_5_2_4 > 3_S_15_5_2_4 > ZINC02836692-2762 $$$$ ZINC02836693 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4718 4.9486 2.3604 C 0 0 0 0 0 0 -3.6316 3.9944 2.0328 C 0 0 0 0 0 0 -3.5880 3.4361 0.5936 C 0 0 2 0 0 0 -3.4401 4.2776 -0.0849 H 0 0 0 0 0 0 -4.9179 2.7555 0.2156 C 0 0 0 0 0 0 -5.4941 2.0461 1.0378 O 0 0 0 0 0 0 -5.3503 2.9617 -1.0414 N 0 0 0 0 0 0 -6.4643 2.3988 -1.7162 C 0 0 0 0 0 0 -6.4310 2.4139 -3.1271 C 0 0 0 0 0 0 -7.4964 1.8732 -3.8721 C 0 0 0 0 0 0 -8.6088 1.3212 -3.2114 C 0 0 0 0 0 0 -8.6585 1.3162 -1.8054 C 0 0 0 0 0 0 -7.5940 1.8560 -1.0573 C 0 0 0 0 0 0 -10.0442 0.5866 -4.2196 Br 0 0 0 0 0 0 -2.1674 2.3078 0.3810 S 0 0 0 0 0 0 -2.4280 1.8740 -1.3040 C 0 0 0 0 0 0 -2.5720 2.7724 -2.2792 N 0 0 0 0 0 0 -2.8390 2.0372 -3.4095 N 0 0 0 0 0 0 -2.8083 0.7518 -3.0344 C 0 0 0 0 0 0 -2.5694 0.6002 -1.7126 N 0 0 0 0 0 0 -2.5164 -0.6132 -0.9127 C 0 0 0 0 0 0 -3.0431 -0.3370 -3.9788 C 0 0 0 0 0 0 -4.1730 -0.3029 -4.8231 C 0 0 0 0 0 0 -4.4174 -1.3535 -5.7287 C 0 0 0 0 0 0 -3.5280 -2.4435 -5.7989 C 0 0 0 0 0 0 -2.3942 -2.4801 -4.9638 C 0 0 0 0 0 0 -2.1522 -1.4293 -4.0574 C 0 0 0 0 0 0 -3.7598 -3.4429 -6.6583 N 0 0 0 0 0 0 -1.5070 4.4459 2.2881 H 0 0 0 0 0 0 -2.4562 5.8023 1.6824 H 0 0 0 0 0 0 -2.5638 5.3340 3.3761 H 0 0 0 0 0 0 -4.5723 4.5247 2.1903 H 0 0 0 0 0 0 -3.6341 3.1678 2.7453 H 0 0 0 0 0 0 -4.7083 3.4797 -1.6277 H 0 0 0 0 0 0 -5.5822 2.8313 -3.6510 H 0 0 0 0 0 0 -7.4630 1.8810 -4.9515 H 0 0 0 0 0 0 -9.5161 0.8978 -1.2997 H 0 0 0 0 0 0 -7.6683 1.8451 0.0200 H 0 0 0 0 0 0 -1.4794 -0.9232 -0.7843 H 0 0 0 0 0 0 -2.9599 -0.4360 0.0678 H 0 0 0 0 0 0 -3.0778 -1.4138 -1.3941 H 0 0 0 0 0 0 -4.8565 0.5316 -4.7741 H 0 0 0 0 0 0 -5.2901 -1.3121 -6.3641 H 0 0 0 0 0 0 -1.7031 -3.3090 -5.0109 H 0 0 0 0 0 0 -1.2771 -1.4616 -3.4256 H 0 0 0 0 0 0 -3.1025 -4.1994 -6.7817 H 0 0 0 0 0 0 -4.5282 -3.4088 -7.3129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02836693 > 3_R_15_5_2_4 > -10.4755 > 5.03214e-05 > 1 > 3_R_15_5_2_4 > 3_R_15_5_2_4 > ZINC02836693-2763 $$$$ ZINC02836701 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9057 -2.5401 0.9794 C 0 0 0 0 0 0 -0.4791 -2.0437 0.6947 C 0 0 0 0 0 0 -0.2580 -1.7411 -0.7151 N 0 0 0 0 0 0 -0.1704 -0.5397 -1.3323 C 0 0 0 0 0 0 0.0919 -0.6458 -2.6387 N 0 0 0 0 0 0 0.1796 -1.9915 -2.9014 N 0 0 0 0 0 0 -0.0262 -2.5965 -1.7319 C 0 0 0 0 0 0 0.0099 -4.3448 -1.4943 S 0 0 0 0 0 0 0.3070 -4.8727 -3.2193 C 0 0 0 0 0 0 0.3773 -6.3862 -3.4285 C 0 0 0 0 0 0 0.5842 -6.8182 -4.5595 O 0 0 0 0 0 0 0.2030 -7.1514 -2.3387 N 0 0 0 0 0 0 0.2026 -8.5615 -2.1748 C 0 0 0 0 0 0 0.4191 -9.4869 -3.2242 C 0 0 0 0 0 0 0.4007 -10.8692 -2.9636 C 0 0 0 0 0 0 0.1673 -11.3360 -1.6582 C 0 0 0 0 0 0 -0.0481 -10.4210 -0.6107 C 0 0 0 0 0 0 -0.0321 -9.0257 -0.8601 C 0 0 0 0 0 0 -0.2349 -8.0679 0.1150 O 0 0 0 0 0 0 -0.4715 -8.5031 1.4457 C 0 0 0 0 0 0 -0.3100 0.7597 -0.6813 C 0 0 0 0 0 0 -1.4713 1.0825 0.0530 C 0 0 0 0 0 0 -1.5880 2.3367 0.6836 C 0 0 0 0 0 0 -0.5455 3.2781 0.5784 C 0 0 0 0 0 0 0.6122 2.9645 -0.1602 C 0 0 0 0 0 0 0.7269 1.7099 -0.7903 C 0 0 0 0 0 0 -0.6556 4.4696 1.1779 N 0 0 0 0 0 0 -2.0408 -2.7332 2.0440 H 0 0 0 0 0 0 -2.6571 -1.8106 0.6796 H 0 0 0 0 0 0 -2.1186 -3.4695 0.4506 H 0 0 0 0 0 0 0.2471 -2.7970 1.0027 H 0 0 0 0 0 0 -0.2617 -1.1571 1.2907 H 0 0 0 0 0 0 -0.4868 -4.4807 -3.8561 H 0 0 0 0 0 0 1.2428 -4.4375 -3.5717 H 0 0 0 0 0 0 0.0407 -6.6377 -1.4826 H 0 0 0 0 0 0 0.6019 -9.1651 -4.2376 H 0 0 0 0 0 0 0.5666 -11.5697 -3.7694 H 0 0 0 0 0 0 0.1536 -12.3981 -1.4600 H 0 0 0 0 0 0 -0.2236 -10.8178 0.3769 H 0 0 0 0 0 0 0.3746 -9.0702 1.8363 H 0 0 0 0 0 0 -0.6098 -7.6340 2.0887 H 0 0 0 0 0 0 -1.3761 -9.1091 1.5123 H 0 0 0 0 0 0 -2.2804 0.3729 0.1269 H 0 0 0 0 0 0 -2.4830 2.5670 1.2430 H 0 0 0 0 0 0 1.4183 3.6777 -0.2524 H 0 0 0 0 0 0 1.6133 1.4735 -1.3616 H 0 0 0 0 0 0 0.0074 5.2053 0.9802 H 0 0 0 0 0 0 -1.5372 4.7703 1.5675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02836701 > -3.82751 > 0.000141869 > 1 > ZINC02836701-2764 $$$$ ZINC02836909 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1965 4.1658 -1.5082 C 0 0 0 0 0 0 4.4192 2.8356 -0.9299 N 0 0 0 0 0 0 4.5279 1.7410 -1.9014 C 0 0 0 0 0 0 3.7774 2.4851 0.6402 S 0 0 0 0 0 0 3.9510 3.6817 1.4739 O 0 0 0 0 0 0 4.3748 1.2079 1.0594 O 0 0 0 0 0 0 2.0214 2.1953 0.3297 C 0 0 0 0 0 0 1.6168 0.8507 0.1966 C 0 0 0 0 0 0 0.2662 0.5116 -0.0405 C 0 0 0 0 0 0 -0.6936 1.5504 -0.1481 C 0 0 0 0 0 0 -0.2876 2.8930 -0.0162 C 0 0 0 0 0 0 1.0596 3.2309 0.2204 C 0 0 0 0 0 0 1.4492 4.9102 0.3470 Cl 0 0 0 0 0 0 -2.3758 1.2386 -0.4022 Cl 0 0 0 0 0 0 -0.0984 -0.9342 -0.2134 C 0 0 0 0 0 0 -0.7522 -1.3215 -1.1775 O 0 0 0 0 0 0 0.3615 -1.7543 0.7410 N 0 0 0 0 0 0 0.1410 -3.1954 0.7617 C 0 0 0 0 0 0 1.1649 -3.9336 -0.1157 C 0 0 0 0 0 0 0.9199 -5.4098 -0.1324 C 0 0 0 0 0 0 1.6544 -6.3722 0.5132 C 0 0 0 0 0 0 1.0994 -7.6138 0.2478 N 0 0 0 0 0 0 1.4667 -8.4807 0.6106 H 0 0 0 0 0 0 -0.0021 -7.4925 -0.5741 C 0 0 0 0 0 0 -0.1343 -6.0967 -0.8303 C 0 0 0 0 0 0 -1.2037 -5.6891 -1.6615 C 0 0 0 0 0 0 -2.1001 -6.6296 -2.2106 C 0 0 0 0 0 0 -1.9447 -8.0030 -1.9394 C 0 0 0 0 0 0 -0.8893 -8.4386 -1.1162 C 0 0 0 0 0 0 4.9184 4.3684 -2.2996 H 0 0 0 0 0 0 3.1913 4.2423 -1.9224 H 0 0 0 0 0 0 4.3170 4.9370 -0.7457 H 0 0 0 0 0 0 3.5465 1.4843 -2.3009 H 0 0 0 0 0 0 5.1828 2.0195 -2.7274 H 0 0 0 0 0 0 4.9513 0.8544 -1.4274 H 0 0 0 0 0 0 2.3624 0.0712 0.2606 H 0 0 0 0 0 0 -1.0251 3.6784 -0.0963 H 0 0 0 0 0 0 0.8727 -1.3497 1.5097 H 0 0 0 0 0 0 0.2111 -3.5462 1.7918 H 0 0 0 0 0 0 -0.8755 -3.4191 0.4302 H 0 0 0 0 0 0 1.1160 -3.5519 -1.1368 H 0 0 0 0 0 0 2.1754 -3.7230 0.2359 H 0 0 0 0 0 0 2.5299 -6.2708 1.1406 H 0 0 0 0 0 0 -1.3306 -4.6376 -1.8761 H 0 0 0 0 0 0 -2.9102 -6.2935 -2.8433 H 0 0 0 0 0 0 -2.6348 -8.7192 -2.3635 H 0 0 0 0 0 0 -0.7659 -9.4896 -0.9060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02836909 > -1.93305 > 0.000129484 > 1 > ZINC02836909-2765 $$$$ ZINC02838647 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.2817 -1.8946 -1.9466 C 0 0 0 0 0 0 2.8166 -0.8379 -1.1849 C 0 0 0 0 0 0 1.9932 -0.1275 -0.2899 C 0 0 0 0 0 0 0.6304 -0.4709 -0.1536 C 0 0 0 0 0 0 0.0996 -1.5325 -0.9163 C 0 0 0 0 0 0 0.9238 -2.2421 -1.8115 C 0 0 0 0 0 0 -0.2581 0.3024 0.8023 C 0 0 0 0 0 0 -0.2110 1.7257 0.5210 N 0 0 0 0 0 0 -0.8905 2.6552 1.1965 C 0 0 0 0 0 0 -1.5913 2.3802 2.1708 O 0 0 0 0 0 0 -0.6555 4.0622 0.7344 C 0 0 0 0 0 0 -0.5573 4.4658 -0.6466 C 0 0 0 0 0 0 -0.3287 5.8104 -0.7821 C 0 0 0 0 0 0 -0.2475 6.6138 0.7521 S 0 0 0 0 0 0 -0.5408 5.1193 1.6216 C 0 0 0 0 0 0 -0.6538 5.0400 2.9767 N 0 0 0 0 0 0 -0.3246 5.9306 3.9285 C 0 0 0 0 0 0 0.2125 7.0149 3.7153 O 0 0 0 0 0 0 -0.6395 5.5318 5.3702 C 0 0 0 0 0 0 -0.9244 3.7450 5.6201 S 0 0 0 0 0 0 -1.3284 3.7682 7.3282 C 0 0 0 0 0 0 -1.7016 2.6512 7.9607 N 0 0 0 0 0 0 -1.7957 1.7262 7.5771 H 0 0 0 0 0 0 -1.9172 3.0763 9.2101 C 0 0 0 0 0 0 -1.6990 4.3794 9.3792 N 0 0 0 0 0 0 -1.3084 4.8372 8.1316 N 0 0 0 0 0 0 -0.1801 6.5551 -2.0683 C 0 0 0 0 0 0 0.0269 5.6058 -3.2603 C 0 0 0 0 0 0 -0.9000 4.3797 -3.1682 C 0 0 0 0 0 0 -0.6792 3.5814 -1.8670 C 0 0 0 0 0 0 2.9138 -2.4405 -2.6323 H 0 0 0 0 0 0 3.8599 -0.5746 -1.2853 H 0 0 0 0 0 0 2.4142 0.6771 0.2964 H 0 0 0 0 0 0 -0.9414 -1.8070 -0.8218 H 0 0 0 0 0 0 0.5145 -3.0545 -2.3948 H 0 0 0 0 0 0 0.0746 0.1183 1.8255 H 0 0 0 0 0 0 -1.2896 -0.0484 0.7351 H 0 0 0 0 0 0 0.3821 2.0325 -0.2331 H 0 0 0 0 0 0 -1.0322 4.1690 3.3327 H 0 0 0 0 0 0 0.1841 5.8546 6.0082 H 0 0 0 0 0 0 -1.5237 6.0862 5.6862 H 0 0 0 0 0 0 -2.2393 2.4279 10.0123 H 0 0 0 0 0 0 -1.0789 7.1508 -2.2315 H 0 0 0 0 0 0 0.6480 7.2618 -2.0025 H 0 0 0 0 0 0 -0.1221 6.1407 -4.1989 H 0 0 0 0 0 0 1.0613 5.2594 -3.2640 H 0 0 0 0 0 0 -1.9338 4.7271 -3.1997 H 0 0 0 0 0 0 -0.7688 3.7305 -4.0345 H 0 0 0 0 0 0 -1.4945 2.8664 -1.7484 H 0 0 0 0 0 0 0.2318 2.9926 -1.9788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02838647 > -21.8107 > 7.3744e-05 > 1 > ZINC02838647-2766 $$$$ ZINC02840021 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.9131 3.2696 -0.3085 C 0 0 0 0 0 0 -3.6162 2.7528 -0.0508 O 0 0 0 0 0 0 -3.3784 1.4119 -0.2785 C 0 0 0 0 0 0 -4.4190 0.4863 -0.5525 C 0 0 0 0 0 0 -4.1390 -0.8784 -0.7506 C 0 0 0 0 0 0 -2.8154 -1.3430 -0.6787 C 0 0 0 0 0 0 -1.7733 -0.4386 -0.4076 C 0 0 0 0 0 0 -2.0416 0.9356 -0.2028 C 0 0 0 0 0 0 -0.8909 1.8671 0.0597 C 0 0 0 0 0 0 -0.7509 2.9297 -0.5431 O 0 0 0 0 0 0 -0.0288 1.4417 0.9868 N 0 0 0 0 0 0 1.2449 2.0718 1.3019 C 0 0 0 0 0 0 2.3637 1.0488 1.1172 C 0 0 0 0 0 0 2.1443 -0.1522 1.2948 O 0 0 0 0 0 0 3.5713 1.5084 0.7741 N 0 0 0 0 0 0 4.6324 0.6277 0.5945 N 0 0 0 0 0 0 5.8458 1.0010 0.0379 C 0 0 0 0 0 0 6.1297 2.2539 -0.3662 C 0 0 0 0 0 0 6.8031 -0.1076 -0.1374 C 0 0 0 0 0 0 6.9661 -1.0820 0.8745 C 0 0 0 0 0 0 7.8880 -2.1354 0.7147 C 0 0 0 0 0 0 8.6603 -2.2237 -0.4577 C 0 0 0 0 0 0 8.5119 -1.2568 -1.4687 C 0 0 0 0 0 0 7.5906 -0.2031 -1.3073 C 0 0 0 0 0 0 9.9049 -3.6455 -0.6741 Br 0 0 0 0 0 0 -4.8991 4.3516 -0.1780 H 0 0 0 0 0 0 -5.2292 3.0658 -1.3325 H 0 0 0 0 0 0 -5.6485 2.8641 0.3872 H 0 0 0 0 0 0 -5.4502 0.7977 -0.6101 H 0 0 0 0 0 0 -4.9430 -1.5692 -0.9590 H 0 0 0 0 0 0 -2.5982 -2.3898 -0.8370 H 0 0 0 0 0 0 -0.7566 -0.8049 -0.3725 H 0 0 0 0 0 0 -0.1814 0.5272 1.3854 H 0 0 0 0 0 0 1.4338 2.9498 0.6813 H 0 0 0 0 0 0 1.2315 2.4042 2.3397 H 0 0 0 0 0 0 3.7709 2.4839 0.6125 H 0 0 0 0 0 0 4.4050 -0.3532 0.7306 H 0 0 0 0 0 0 7.0873 2.4911 -0.8072 H 0 0 0 0 0 0 5.4310 3.0698 -0.2693 H 0 0 0 0 0 0 6.3928 -1.0197 1.7881 H 0 0 0 0 0 0 8.0078 -2.8750 1.4926 H 0 0 0 0 0 0 9.1055 -1.3261 -2.3682 H 0 0 0 0 0 0 7.4826 0.5268 -2.0961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02840021 > -17.8889 > 0.000118016 > 1 > ZINC02840021-2767 $$$$ ZINC02840749 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.4384 2.5441 -1.3634 C 0 0 0 0 0 0 0.7862 1.5788 -0.2180 C 0 0 0 0 0 0 0.5660 2.2418 1.1520 C 0 0 0 0 0 0 -0.0415 0.2912 -0.3307 C 0 0 0 0 0 0 -1.2666 0.3577 -0.2621 O 0 0 0 0 0 0 0.6576 -0.8428 -0.4944 N 0 0 0 0 0 0 0.2213 -2.1877 -0.6281 C 0 0 0 0 0 0 -1.1318 -2.5803 -0.7512 C 0 0 0 0 0 0 -1.4691 -3.9389 -0.8854 C 0 0 0 0 0 0 -0.4588 -4.9268 -0.9067 C 0 0 0 0 0 0 0.8894 -4.5314 -0.7787 C 0 0 0 0 0 0 1.2411 -3.1646 -0.6458 C 0 0 0 0 0 0 2.5417 -2.7113 -0.5283 O 0 0 0 0 0 0 3.5936 -3.6653 -0.5517 C 0 0 0 0 0 0 -0.7234 -6.3196 -1.0192 N 0 0 0 0 0 0 -1.8268 -6.9598 -1.4426 C 0 0 0 0 0 0 -2.8512 -6.4086 -1.8377 O 0 0 0 0 0 0 -1.7556 -8.4888 -1.4327 C 0 0 0 0 0 0 -0.4565 -8.9107 -1.0135 O 0 0 0 0 0 0 -0.2060 -10.2627 -0.9388 C 0 0 0 0 0 0 -1.1518 -11.2691 -1.2604 C 0 0 0 0 0 0 -0.8054 -12.6307 -1.1541 C 0 0 0 0 0 0 0.4826 -13.0020 -0.7278 C 0 0 0 0 0 0 1.4267 -12.0103 -0.4068 C 0 0 0 0 0 0 1.0812 -10.6491 -0.5128 C 0 0 0 0 0 0 0.9466 -14.8408 -0.5858 Br 0 0 0 0 0 0 -0.6038 2.8632 -1.3101 H 0 0 0 0 0 0 1.0613 3.4378 -1.3293 H 0 0 0 0 0 0 0.5879 2.0740 -2.3362 H 0 0 0 0 0 0 1.8437 1.3246 -0.3025 H 0 0 0 0 0 0 0.8066 1.5571 1.9662 H 0 0 0 0 0 0 1.1928 3.1260 1.2678 H 0 0 0 0 0 0 -0.4725 2.5515 1.2799 H 0 0 0 0 0 0 1.6615 -0.7475 -0.4976 H 0 0 0 0 0 0 -1.9358 -1.8610 -0.7475 H 0 0 0 0 0 0 -2.5151 -4.1950 -0.9636 H 0 0 0 0 0 0 1.6496 -5.2961 -0.7915 H 0 0 0 0 0 0 4.5490 -3.1497 -0.4549 H 0 0 0 0 0 0 3.5137 -4.3677 0.2791 H 0 0 0 0 0 0 3.6116 -4.2167 -1.4928 H 0 0 0 0 0 0 0.0306 -6.9514 -0.7916 H 0 0 0 0 0 0 -2.5222 -8.8655 -0.7539 H 0 0 0 0 0 0 -1.9730 -8.8514 -2.4385 H 0 0 0 0 0 0 -2.1503 -11.0276 -1.5914 H 0 0 0 0 0 0 -1.5281 -13.3948 -1.3999 H 0 0 0 0 0 0 2.4153 -12.2966 -0.0794 H 0 0 0 0 0 0 1.8125 -9.8944 -0.2640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02840749 > -3.0656 > 6.11359e-05 > 1 > ZINC02840749-2768 $$$$ ZINC02840825 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2714 2.0915 -0.3008 C 0 0 0 0 0 0 -0.9493 1.5338 1.0957 C 0 0 0 0 0 0 -1.8338 2.1866 2.1711 C 0 0 0 0 0 0 -1.1161 0.0082 1.1164 C 0 0 0 0 0 0 -2.2208 -0.4782 0.8845 O 0 0 0 0 0 0 -0.0092 -0.6993 1.3912 N 0 0 0 0 0 0 0.1941 -2.1014 1.4878 C 0 0 0 0 0 0 -0.8320 -3.0680 1.3721 C 0 0 0 0 0 0 -0.5331 -4.4368 1.4864 C 0 0 0 0 0 0 0.7877 -4.8641 1.7246 C 0 0 0 0 0 0 1.8154 -3.8959 1.8297 C 0 0 0 0 0 0 1.5250 -2.5127 1.7207 C 0 0 0 0 0 0 2.4767 -1.5154 1.8237 O 0 0 0 0 0 0 3.8148 -1.8906 2.1213 C 0 0 0 0 0 0 1.0102 -6.2661 1.8108 N 0 0 0 0 0 0 2.0517 -6.9380 2.3308 C 0 0 0 0 0 0 3.0260 -6.4194 2.8731 O 0 0 0 0 0 0 1.9210 -8.4343 2.2251 C 0 0 0 0 0 0 1.6431 -8.9832 0.9521 C 0 0 0 0 0 0 1.5244 -10.3705 0.7739 C 0 0 0 0 0 0 1.6862 -11.2321 1.8698 C 0 0 0 0 0 0 1.9683 -10.7178 3.1551 C 0 0 0 0 0 0 2.0890 -9.3086 3.3425 C 0 0 0 0 0 0 2.3576 -8.8239 4.6494 C 0 0 0 0 0 0 2.5142 -9.7048 5.7339 C 0 0 0 0 0 0 2.4010 -11.0897 5.5352 C 0 0 0 0 0 0 2.1281 -11.6000 4.2543 C 0 0 0 0 0 0 1.9794 -13.4927 4.0611 Br 0 0 0 0 0 0 -2.3132 1.9097 -0.5697 H 0 0 0 0 0 0 -1.0999 3.1670 -0.3451 H 0 0 0 0 0 0 -0.6489 1.6260 -1.0659 H 0 0 0 0 0 0 0.0898 1.7761 1.3229 H 0 0 0 0 0 0 -1.6108 1.7885 3.1618 H 0 0 0 0 0 0 -1.6803 3.2651 2.2066 H 0 0 0 0 0 0 -2.8924 2.0078 1.9760 H 0 0 0 0 0 0 0.8334 -0.1652 1.5419 H 0 0 0 0 0 0 -1.8593 -2.7884 1.1981 H 0 0 0 0 0 0 -1.3376 -5.1521 1.3949 H 0 0 0 0 0 0 2.8316 -4.2174 1.9856 H 0 0 0 0 0 0 4.4297 -0.9948 2.2067 H 0 0 0 0 0 0 3.8791 -2.4251 3.0703 H 0 0 0 0 0 0 4.2416 -2.5074 1.3292 H 0 0 0 0 0 0 0.2591 -6.8561 1.4905 H 0 0 0 0 0 0 1.5378 -8.3376 0.0912 H 0 0 0 0 0 0 1.3179 -10.7774 -0.2059 H 0 0 0 0 0 0 1.5928 -12.2947 1.7032 H 0 0 0 0 0 0 2.4528 -7.7680 4.8548 H 0 0 0 0 0 0 2.7231 -9.3152 6.7198 H 0 0 0 0 0 0 2.5219 -11.7678 6.3670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC02840825 > 14.1839 > 6.17456e-05 > 1 > ZINC02840825-2769 $$$$ ZINC02841541 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.4655 4.3143 -3.2607 C 0 0 0 0 0 0 -1.9190 2.9494 -2.8201 C 0 0 0 0 0 0 -1.3790 2.1683 -4.0302 C 0 0 0 0 0 0 -0.8523 3.1206 -1.7247 C 0 0 0 0 0 0 -0.4606 1.8212 -1.1816 N 0 0 2 0 0 0 0.6325 1.7979 0.1361 S 0 0 0 0 0 0 0.9686 0.3881 0.3729 O 0 0 0 0 0 0 1.6780 2.7883 -0.1580 O 0 0 0 0 0 0 -0.3667 2.3938 1.4978 C 0 0 0 0 0 0 0.0710 3.4886 2.2677 C 0 0 0 0 0 0 -0.7323 3.9622 3.3245 C 0 0 0 0 0 0 -1.9704 3.3438 3.6044 C 0 0 0 0 0 0 -2.4044 2.2501 2.8242 C 0 0 0 0 0 0 -1.6023 1.7755 1.7672 C 0 0 0 0 0 0 -2.8285 3.8471 4.7497 C 0 0 0 0 0 0 -2.4919 3.1338 6.0717 C 0 0 0 0 0 0 -3.3401 3.6092 7.2539 C 0 0 0 0 0 0 -4.1670 4.5049 7.0981 O 0 0 0 0 0 0 -3.0943 2.9949 8.4245 N 0 0 0 0 0 0 -3.7026 3.1981 9.6937 C 0 0 0 0 0 0 -3.0107 2.7155 10.8261 C 0 0 0 0 0 0 -3.5575 2.8645 12.1156 C 0 0 0 0 0 0 -4.8059 3.4903 12.2842 C 0 0 0 0 0 0 -5.5094 3.9636 11.1622 C 0 0 0 0 0 0 -4.9651 3.8162 9.8714 C 0 0 0 0 0 0 -5.5430 3.6888 14.0261 Br 0 0 0 0 0 0 -1.6813 4.9367 -3.6932 H 0 0 0 0 0 0 -3.2511 4.2020 -4.0087 H 0 0 0 0 0 0 -2.8942 4.8580 -2.4182 H 0 0 0 0 0 0 -2.7540 2.3864 -2.3987 H 0 0 0 0 0 0 -0.5164 2.6673 -4.4733 H 0 0 0 0 0 0 -1.0753 1.1582 -3.7553 H 0 0 0 0 0 0 -2.1397 2.0724 -4.8056 H 0 0 0 0 0 0 -1.2390 3.7391 -0.9131 H 0 0 0 0 0 0 0.0307 3.6303 -2.1154 H 0 0 0 0 0 0 -0.0988 1.2041 -1.9058 H 0 0 0 0 0 0 1.0186 3.9565 2.0429 H 0 0 0 0 0 0 -0.3944 4.8003 3.9175 H 0 0 0 0 0 0 -3.3511 1.7721 3.0324 H 0 0 0 0 0 0 -1.9205 0.9415 1.1585 H 0 0 0 0 0 0 -2.6894 4.9244 4.8562 H 0 0 0 0 0 0 -3.8813 3.7029 4.5006 H 0 0 0 0 0 0 -2.6351 2.0594 5.9520 H 0 0 0 0 0 0 -1.4404 3.2919 6.3133 H 0 0 0 0 0 0 -2.3396 2.3280 8.4069 H 0 0 0 0 0 0 -2.0503 2.2325 10.7202 H 0 0 0 0 0 0 -3.0215 2.4993 12.9791 H 0 0 0 0 0 0 -6.4705 4.4389 11.2919 H 0 0 0 0 0 0 -5.5405 4.1802 9.0335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02841541 > -20.2368 > 7.53378e-05 > 1 > 5_R_6_4_36 > 5_R_6_4_36 > ZINC02841541-2770 $$$$ ZINC02841630 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.4387 4.7775 -0.0906 C 0 0 0 0 0 0 -6.9178 4.3305 1.2865 C 0 0 0 0 0 0 -7.8798 4.7782 2.3987 C 0 0 0 0 0 0 -6.6591 2.8097 1.3570 C 0 0 0 0 0 0 -5.5404 2.3442 0.4789 C 0 0 0 0 0 0 -4.2572 2.4081 0.8595 N 0 0 0 0 0 0 -3.8691 2.7370 1.7268 H 0 0 0 0 0 0 -3.5970 1.9374 -0.2029 C 0 0 0 0 0 0 -4.4097 1.5948 -1.2049 N 0 0 0 0 0 0 -5.6898 1.8681 -0.7585 N 0 0 0 0 0 0 -1.8444 1.8166 -0.2019 S 0 0 0 0 0 0 -1.6070 1.1688 -1.8946 C 0 0 0 0 0 0 -0.1509 0.9281 -2.2948 C 0 0 0 0 0 0 0.0957 0.5193 -3.4265 O 0 0 0 0 0 0 0.7809 1.1831 -1.3648 N 0 0 0 0 0 0 2.1797 1.0510 -1.4651 C 0 0 0 0 0 0 2.9234 1.3619 -0.4042 N 0 0 0 0 0 0 4.2990 1.1924 -0.6261 C 0 0 0 0 0 0 4.5583 0.7381 -1.9000 C 0 0 0 0 0 0 3.1157 0.5116 -2.8520 S 0 0 0 0 0 0 5.2624 1.4959 0.4444 C 0 0 0 0 0 0 6.6467 1.5621 0.1647 C 0 0 0 0 0 0 7.5744 1.8465 1.1865 C 0 0 0 0 0 0 7.1279 2.0672 2.5026 C 0 0 0 0 0 0 5.7528 2.0035 2.7948 C 0 0 0 0 0 0 4.8270 1.7194 1.7715 C 0 0 0 0 0 0 -6.7284 4.5407 -0.8840 H 0 0 0 0 0 0 -8.3812 4.2880 -0.3385 H 0 0 0 0 0 0 -7.6062 5.8546 -0.1206 H 0 0 0 0 0 0 -5.9685 4.8388 1.4620 H 0 0 0 0 0 0 -7.4946 4.5215 3.3860 H 0 0 0 0 0 0 -8.0294 5.8584 2.3792 H 0 0 0 0 0 0 -8.8580 4.3077 2.2910 H 0 0 0 0 0 0 -7.5631 2.2632 1.0840 H 0 0 0 0 0 0 -6.4284 2.5152 2.3813 H 0 0 0 0 0 0 -2.0454 1.8663 -2.6094 H 0 0 0 0 0 0 -2.1480 0.2274 -1.9974 H 0 0 0 0 0 0 0.4330 1.5154 -0.4787 H 0 0 0 0 0 0 5.5158 0.5151 -2.3417 H 0 0 0 0 0 0 7.0101 1.4014 -0.8385 H 0 0 0 0 0 0 8.6295 1.8965 0.9595 H 0 0 0 0 0 0 7.8386 2.2854 3.2868 H 0 0 0 0 0 0 5.4059 2.1718 3.8039 H 0 0 0 0 0 0 3.7751 1.6714 2.0124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02841630 > -36.4137 > 8.9828e-05 > 1 > ZINC02841630-2771 $$$$ ZINC02842863 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3193 4.2992 -1.7641 C 0 0 0 0 0 0 -0.0412 2.8522 -1.4122 C 0 0 0 0 0 0 -1.1111 1.9436 -1.2621 C 0 0 0 0 0 0 -0.8535 0.5986 -0.9292 C 0 0 0 0 0 0 0.4748 0.1685 -0.7468 C 0 0 0 0 0 0 1.5469 1.0704 -0.8887 C 0 0 0 0 0 0 1.2875 2.4147 -1.2224 C 0 0 0 0 0 0 0.8023 -1.5461 -0.3440 S 0 0 0 0 0 0 2.1573 -1.6617 0.2136 O 0 0 0 0 0 0 -0.3650 -2.0882 0.3639 O 0 0 0 0 0 0 0.8217 -2.2930 -1.8859 N 0 0 2 0 0 0 1.9192 -2.0004 -2.8073 C 0 0 0 0 0 0 1.8692 -2.9375 -4.0176 C 0 0 0 0 0 0 3.2111 -2.5663 -5.1821 S 0 0 0 0 0 0 2.8941 -3.8031 -6.3987 C 0 0 0 0 0 0 1.7986 -4.5707 -6.4418 N 0 0 0 0 0 0 1.8177 -5.4525 -7.5127 N 0 0 0 0 0 0 2.9245 -5.3227 -8.2514 C 0 0 0 0 0 0 4.0504 -4.0984 -7.6899 S 0 0 0 0 0 0 3.2208 -6.0694 -9.3865 N 0 0 0 0 0 0 2.6242 -7.0985 -10.0163 C 0 0 0 0 0 0 3.4272 -8.0610 -10.6639 C 0 0 0 0 0 0 2.8340 -9.1428 -11.3437 C 0 0 0 0 0 0 1.4323 -9.2671 -11.3853 C 0 0 0 0 0 0 0.6253 -8.3061 -10.7474 C 0 0 0 0 0 0 1.2184 -7.2244 -10.0678 C 0 0 0 0 0 0 -0.4452 4.8896 -0.8561 H 0 0 0 0 0 0 0.5026 4.7261 -2.3397 H 0 0 0 0 0 0 -1.2279 4.3889 -2.3603 H 0 0 0 0 0 0 -2.1314 2.2740 -1.3967 H 0 0 0 0 0 0 -1.6649 -0.1041 -0.8057 H 0 0 0 0 0 0 2.5597 0.7246 -0.7389 H 0 0 0 0 0 0 2.1112 3.1066 -1.3277 H 0 0 0 0 0 0 -0.1065 -2.2872 -2.3036 H 0 0 0 0 0 0 1.8571 -0.9594 -3.1265 H 0 0 0 0 0 0 2.8687 -2.1205 -2.2824 H 0 0 0 0 0 0 1.9564 -3.9760 -3.6935 H 0 0 0 0 0 0 0.9141 -2.8367 -4.5348 H 0 0 0 0 0 0 4.1612 -5.9041 -9.7071 H 0 0 0 0 0 0 4.5044 -7.9862 -10.6413 H 0 0 0 0 0 0 3.4555 -9.8786 -11.8325 H 0 0 0 0 0 0 0.9764 -10.0974 -11.9056 H 0 0 0 0 0 0 -0.4506 -8.3955 -10.7781 H 0 0 0 0 0 0 0.5807 -6.4943 -9.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02842863 > -20.0019 > 8.43882e-05 > 1 > 11_S_8_12_34 > 11_S_8_12_34 > ZINC02842863-2772 $$$$ ZINC02843105 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8600 3.1034 0.2834 C 0 0 0 0 0 0 -3.2350 3.4088 0.2737 C 0 0 0 0 0 0 -4.1808 2.4035 0.0030 C 0 0 0 0 0 0 -3.7511 1.0889 -0.2548 C 0 0 0 0 0 0 -2.3767 0.7807 -0.2456 C 0 0 0 0 0 0 -1.4182 1.7846 0.0134 C 0 0 0 0 0 0 -0.0516 1.3918 0.0212 N 0 0 0 0 0 0 1.0547 2.1483 -0.0772 C 0 0 0 0 0 0 1.0570 3.3706 -0.2116 O 0 0 0 0 0 0 2.3750 1.3827 -0.0307 C 0 0 0 0 0 0 3.6090 2.2942 -0.1939 C 0 0 0 0 0 0 4.9257 1.5221 -0.1673 C 0 0 0 0 0 0 4.9294 0.2988 -0.0308 O 0 0 0 0 0 0 6.0398 2.2563 -0.3001 N 0 0 0 0 0 0 7.2909 1.7375 -0.2988 N 0 0 0 0 0 0 8.2716 2.5568 -0.4349 C 0 0 0 0 0 0 9.6718 2.1058 -0.4477 C 0 0 0 0 0 0 10.0111 0.7301 -0.3089 C 0 0 0 0 0 0 11.3606 0.3084 -0.3227 C 0 0 0 0 0 0 12.3506 1.2902 -0.4775 C 0 0 0 0 0 0 12.0304 2.6246 -0.6125 C 0 0 0 0 0 0 10.6991 3.0696 -0.6022 C 0 0 0 0 0 0 13.1671 3.3538 -0.7456 O 0 0 0 0 0 0 14.2245 2.4301 -0.6899 C 0 0 0 0 0 0 13.6980 1.1389 -0.5214 O 0 0 0 0 0 0 -5.8637 2.7791 -0.0075 Cl 0 0 0 0 0 0 -1.1649 3.8984 0.5081 H 0 0 0 0 0 0 -3.5645 4.4170 0.4772 H 0 0 0 0 0 0 -4.4788 0.3176 -0.4594 H 0 0 0 0 0 0 -2.0688 -0.2350 -0.4468 H 0 0 0 0 0 0 0.1165 0.3992 0.0622 H 0 0 0 0 0 0 2.4345 0.8488 0.9188 H 0 0 0 0 0 0 2.3678 0.6291 -0.8196 H 0 0 0 0 0 0 3.5461 2.8374 -1.1377 H 0 0 0 0 0 0 3.6271 3.0390 0.6029 H 0 0 0 0 0 0 5.9709 3.2563 -0.4090 H 0 0 0 0 0 0 8.0824 3.6258 -0.5461 H 0 0 0 0 0 0 9.2338 -0.0124 -0.1905 H 0 0 0 0 0 0 11.6233 -0.7338 -0.2177 H 0 0 0 0 0 0 10.4793 4.1213 -0.7101 H 0 0 0 0 0 0 14.7981 2.4731 -1.6167 H 0 0 0 0 0 0 14.8779 2.6710 0.1496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02843105 > -2.05019 > 0.000144324 > 1 > ZINC02843105-2773 $$$$ ZINC02843317 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3187 5.9737 -12.5735 C 0 0 0 0 0 0 -1.4176 6.6709 -11.3545 C 0 0 0 0 0 0 -0.7985 6.1609 -10.1967 C 0 0 0 0 0 0 -0.0796 4.9463 -10.2483 C 0 0 0 0 0 0 0.0220 4.2562 -11.4747 C 0 0 0 0 0 0 -0.5973 4.7663 -12.6325 C 0 0 0 0 0 0 0.5340 4.4396 -9.1629 N 0 0 0 0 0 0 0.2524 4.4331 -7.8011 C 0 0 0 0 0 0 -0.7750 5.0658 -7.2255 N 0 0 0 0 0 0 -0.7976 4.8792 -5.8512 N 0 0 0 0 0 0 0.2038 4.0968 -5.4283 C 0 0 0 0 0 0 1.2820 3.5359 -6.6988 S 0 0 0 0 0 0 0.4976 3.6340 -3.7526 S 0 0 0 0 0 0 -1.0998 4.0585 -2.9802 C 0 0 1 0 0 0 -1.3764 5.0551 -3.3271 H 0 0 0 0 0 0 -2.2161 3.0734 -3.3887 C 0 0 0 0 0 0 -3.5584 3.4324 -2.7330 C 0 0 0 0 0 0 -3.4327 3.4869 -1.2035 C 0 0 0 0 0 0 -2.3247 4.4592 -0.7653 C 0 0 0 0 0 0 -0.9730 4.1486 -1.4416 C 0 0 1 0 0 0 -0.2875 4.9691 -1.2208 H 0 0 0 0 0 0 -0.3883 2.9186 -0.8922 N 0 0 1 0 0 0 0.8566 2.9653 0.2856 S 0 0 0 0 0 0 1.2657 1.5722 0.5105 O 0 0 0 0 0 0 1.8261 3.9905 -0.1268 O 0 0 0 0 0 0 -0.0111 3.5293 1.7463 C 0 0 0 0 0 0 0.0923 4.8755 2.1483 C 0 0 0 0 0 0 -0.6140 5.3191 3.2847 C 0 0 0 0 0 0 -1.4169 4.4160 4.0115 C 0 0 0 0 0 0 -1.5144 3.0686 3.6069 C 0 0 0 0 0 0 -0.8095 2.6227 2.4705 C 0 0 0 0 0 0 -1.7944 6.3655 -13.4612 H 0 0 0 0 0 0 -1.9673 7.5992 -11.3041 H 0 0 0 0 0 0 -0.8797 6.7155 -9.2734 H 0 0 0 0 0 0 0.5684 3.3269 -11.5408 H 0 0 0 0 0 0 -0.5189 4.2297 -13.5667 H 0 0 0 0 0 0 1.2765 3.7990 -9.3931 H 0 0 0 0 0 0 -2.3395 3.0648 -4.4715 H 0 0 0 0 0 0 -1.9296 2.0588 -3.1096 H 0 0 0 0 0 0 -3.9023 4.3968 -3.1102 H 0 0 0 0 0 0 -4.3175 2.7032 -3.0189 H 0 0 0 0 0 0 -4.3843 3.7893 -0.7645 H 0 0 0 0 0 0 -3.2234 2.4889 -0.8168 H 0 0 0 0 0 0 -2.2322 4.4597 0.3204 H 0 0 0 0 0 0 -2.6239 5.4734 -1.0346 H 0 0 0 0 0 0 -1.0295 2.1410 -0.7633 H 0 0 0 0 0 0 0.7110 5.5569 1.5818 H 0 0 0 0 0 0 -0.5373 6.3502 3.5994 H 0 0 0 0 0 0 -1.9555 4.7567 4.8848 H 0 0 0 0 0 0 -2.1256 2.3774 4.1696 H 0 0 0 0 0 0 -0.8697 1.5924 2.1508 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02843317 > 14_S_13_20_16_15 > 20_R_22_14_19_21 > -13.4117 > 9.32414e-05 > 1 > 14_S_13_20_16_15 > 20_R_22_14_19_21 > 22_S_23_20_46 > 14_S_13_20_16_15 > 20_R_22_14_19_21 > 22_S_23_20_46 > ZINC02843317-2774 $$$$ ZINC02843319 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.7771 -4.2462 -9.9116 C 0 0 0 0 0 0 10.7892 -3.2443 -9.8663 C 0 0 0 0 0 0 10.5497 -2.5420 -8.6692 C 0 0 0 0 0 0 11.2933 -2.8402 -7.5061 C 0 0 0 0 0 0 12.2869 -3.8404 -7.5600 C 0 0 0 0 0 0 12.5265 -4.5428 -8.7573 C 0 0 0 0 0 0 11.0974 -2.1780 -6.3509 N 0 0 0 0 0 0 9.9856 -1.6248 -5.7252 C 0 0 0 0 0 0 8.7545 -1.5789 -6.2444 N 0 0 0 0 0 0 7.8499 -0.9686 -5.3882 N 0 0 0 0 0 0 8.4247 -0.5609 -4.2502 C 0 0 0 0 0 0 10.1422 -0.9164 -4.1270 S 0 0 0 0 0 0 7.5898 0.2517 -2.9254 S 0 0 0 0 0 0 6.0763 0.8267 -3.7647 C 0 0 2 0 0 0 5.6667 -0.0075 -4.3368 H 0 0 0 0 0 0 6.3720 1.9935 -4.7287 C 0 0 0 0 0 0 5.0918 2.4805 -5.4274 C 0 0 0 0 0 0 4.0131 2.8743 -4.4060 C 0 0 0 0 0 0 3.7244 1.7263 -3.4262 C 0 0 0 0 0 0 5.0156 1.2551 -2.7285 C 0 0 1 0 0 0 5.4228 2.0838 -2.1460 H 0 0 0 0 0 0 4.7319 0.1323 -1.8286 N 0 0 2 0 0 0 4.5928 0.4236 -0.1439 S 0 0 0 0 0 0 5.6919 1.3215 0.2388 O 0 0 0 0 0 0 4.4366 -0.8917 0.4912 O 0 0 0 0 0 0 3.0437 1.3115 -0.0171 C 0 0 0 0 0 0 1.8420 0.6387 -0.3100 C 0 0 0 0 0 0 0.6179 1.3339 -0.2379 C 0 0 0 0 0 0 0.6034 2.6965 0.1251 C 0 0 0 0 0 0 1.8097 3.3663 0.4168 C 0 0 0 0 0 0 3.0352 2.6730 0.3454 C 0 0 0 0 0 0 11.9596 -4.7853 -10.8303 H 0 0 0 0 0 0 10.2130 -3.0113 -10.7496 H 0 0 0 0 0 0 9.7922 -1.7721 -8.6580 H 0 0 0 0 0 0 12.8707 -4.0857 -6.6850 H 0 0 0 0 0 0 13.2853 -5.3108 -8.7893 H 0 0 0 0 0 0 11.8886 -2.2295 -5.7296 H 0 0 0 0 0 0 7.0987 1.6937 -5.4838 H 0 0 0 0 0 0 6.8257 2.8186 -4.1780 H 0 0 0 0 0 0 4.7103 1.6925 -6.0788 H 0 0 0 0 0 0 5.3204 3.3286 -6.0740 H 0 0 0 0 0 0 3.0966 3.1607 -4.9233 H 0 0 0 0 0 0 4.3393 3.7545 -3.8498 H 0 0 0 0 0 0 3.2676 0.8938 -3.9634 H 0 0 0 0 0 0 2.9893 2.0590 -2.6941 H 0 0 0 0 0 0 5.4419 -0.5902 -1.9455 H 0 0 0 0 0 0 1.8749 -0.4048 -0.5889 H 0 0 0 0 0 0 -0.3075 0.8220 -0.4599 H 0 0 0 0 0 0 -0.3358 3.2288 0.1818 H 0 0 0 0 0 0 1.7956 4.4101 0.6962 H 0 0 0 0 0 0 3.9663 3.1754 0.5645 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02843319 > 14_R_13_20_16_15 > 20_R_22_14_19_21 > -15.8206 > 6.89363e-05 > 1 > 14_R_13_20_16_15 > 20_R_22_14_19_21 > 22_R_23_20_46 > 14_R_13_20_16_15 > 20_R_22_14_19_21 > 22_R_23_20_46 > ZINC02843319-2775 $$$$ ZINC02843323 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.0251 6.4163 -5.1034 C 0 0 0 0 0 0 -9.7686 6.0982 -5.6527 C 0 0 0 0 0 0 -8.9532 5.1291 -5.0366 C 0 0 0 0 0 0 -9.3863 4.4739 -3.8627 C 0 0 0 0 0 0 -10.6498 4.7920 -3.3213 C 0 0 0 0 0 0 -11.4653 5.7613 -3.9376 C 0 0 0 0 0 0 -8.6364 3.5340 -3.2579 N 0 0 0 0 0 0 -7.2697 3.3438 -3.0872 C 0 0 0 0 0 0 -6.3141 4.1192 -3.6093 N 0 0 0 0 0 0 -5.0429 3.6829 -3.2669 N 0 0 0 0 0 0 -5.0726 2.5856 -2.5015 C 0 0 0 0 0 0 -6.6860 2.0015 -2.1181 S 0 0 0 0 0 0 -3.6544 1.7481 -1.8679 S 0 0 0 0 0 0 -2.3392 2.4202 -2.9410 C 0 0 2 0 0 0 -2.4731 3.5010 -3.0072 H 0 0 0 0 0 0 -2.4201 1.8319 -4.3657 C 0 0 0 0 0 0 -1.2870 2.3504 -5.2629 C 0 0 0 0 0 0 0.0834 2.0369 -4.6469 C 0 0 0 0 0 0 0.2098 2.6243 -3.2325 C 0 0 0 0 0 0 -0.9464 2.1880 -2.3111 C 0 0 2 0 0 0 -0.8898 2.7971 -1.4078 H 0 0 0 0 0 0 -0.7830 0.7853 -1.9142 N 0 0 1 0 0 0 -0.0591 0.4007 -0.4086 S 0 0 0 0 0 0 0.0729 -1.0621 -0.3714 O 0 0 0 0 0 0 1.1114 1.2760 -0.2498 O 0 0 0 0 0 0 -1.3176 0.8843 0.7724 C 0 0 0 0 0 0 -1.2547 2.1501 1.3877 C 0 0 0 0 0 0 -2.2580 2.5318 2.3013 C 0 0 0 0 0 0 -3.3145 1.6460 2.5974 C 0 0 0 0 0 0 -3.3692 0.3770 1.9850 C 0 0 0 0 0 0 -2.3672 -0.0066 1.0706 C 0 0 0 0 0 0 -11.6498 7.1606 -5.5764 H 0 0 0 0 0 0 -9.4272 6.5959 -6.5484 H 0 0 0 0 0 0 -7.9961 4.8947 -5.4791 H 0 0 0 0 0 0 -11.0054 4.3037 -2.4261 H 0 0 0 0 0 0 -12.4293 6.0031 -3.5145 H 0 0 0 0 0 0 -9.1775 2.9178 -2.6730 H 0 0 0 0 0 0 -3.3785 2.0749 -4.8245 H 0 0 0 0 0 0 -2.3715 0.7434 -4.3185 H 0 0 0 0 0 0 -1.3922 3.4267 -5.4073 H 0 0 0 0 0 0 -1.3606 1.8977 -6.2524 H 0 0 0 0 0 0 0.8785 2.4277 -5.2828 H 0 0 0 0 0 0 0.2296 0.9563 -4.6041 H 0 0 0 0 0 0 0.2151 3.7128 -3.3027 H 0 0 0 0 0 0 1.1707 2.3485 -2.7949 H 0 0 0 0 0 0 -1.6267 0.2328 -2.0556 H 0 0 0 0 0 0 -0.4382 2.8180 1.1538 H 0 0 0 0 0 0 -2.2153 3.5017 2.7759 H 0 0 0 0 0 0 -4.0820 1.9389 3.2999 H 0 0 0 0 0 0 -4.1767 -0.3023 2.2173 H 0 0 0 0 0 0 -2.3951 -0.9764 0.5950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02843323 > 14_R_13_20_16_15 > 20_S_22_14_19_21 > -17.3107 > 5.52522e-05 > 1 > 14_R_13_20_16_15 > 20_S_22_14_19_21 > 22_S_23_20_46 > 14_R_13_20_16_15 > 20_S_22_14_19_21 > 22_S_23_20_46 > ZINC02843323-2776 $$$$ ZINC02843477 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.4904 -0.0356 2.6528 C 0 0 0 0 0 0 -2.7025 0.0417 1.7279 C 0 0 0 0 0 0 -3.7775 -0.9428 1.9490 C 0 0 0 0 0 0 -3.7437 -1.9166 2.9732 C 0 0 0 0 0 0 -4.8037 -2.8305 3.1294 C 0 0 0 0 0 0 -5.9207 -2.7866 2.2607 C 0 0 0 0 0 0 -5.9475 -1.8132 1.2437 C 0 0 0 0 0 0 -4.8896 -0.8965 1.0834 C 0 0 0 0 0 0 -4.9756 0.0316 0.0735 O 0 0 0 0 0 0 -4.0145 0.9679 -0.1700 C 0 0 0 0 0 0 -4.1492 1.7795 -1.0849 O 0 0 0 0 0 0 -2.8199 0.9504 0.7275 C 0 0 0 0 0 0 -1.7713 2.0127 0.3994 C 0 0 0 0 0 0 -0.6868 1.4634 -0.5277 C 0 0 0 0 0 0 -0.6254 0.2757 -0.8496 O 0 0 0 0 0 0 0.1704 2.4138 -0.9159 O 0 0 0 0 0 0 1.2299 2.0676 -1.7904 C 0 0 0 0 0 0 -6.9998 -3.6393 2.3388 O 0 0 0 0 0 0 -6.9978 -4.6371 3.3610 C 0 0 0 0 0 0 -8.2769 -5.4734 3.2722 C 0 0 0 0 0 0 -8.4834 -6.3448 4.1135 O 0 0 0 0 0 0 -9.1021 -5.1743 2.2541 N 0 0 0 0 0 0 -10.3535 -5.7380 1.8849 C 0 0 0 0 0 0 -11.1033 -5.0503 0.9060 C 0 0 0 0 0 0 -12.3493 -5.5483 0.4779 C 0 0 0 0 0 0 -12.8555 -6.7429 1.0214 C 0 0 0 0 0 0 -12.1132 -7.4404 1.9914 C 0 0 0 0 0 0 -10.8667 -6.9447 2.4216 C 0 0 0 0 0 0 -14.3808 -7.3521 0.4962 Cl 0 0 0 0 0 0 -1.7915 0.1240 3.6884 H 0 0 0 0 0 0 -1.0243 -1.0184 2.5745 H 0 0 0 0 0 0 -0.7171 0.6941 2.4236 H 0 0 0 0 0 0 -2.9075 -1.9803 3.6527 H 0 0 0 0 0 0 -4.7310 -3.5559 3.9257 H 0 0 0 0 0 0 -6.7925 -1.7662 0.5728 H 0 0 0 0 0 0 -1.3100 2.3864 1.3113 H 0 0 0 0 0 0 -2.2349 2.8786 -0.0736 H 0 0 0 0 0 0 1.8779 1.3158 -1.3377 H 0 0 0 0 0 0 0.8434 1.6724 -2.7309 H 0 0 0 0 0 0 1.8322 2.9483 -2.0125 H 0 0 0 0 0 0 -6.1413 -5.3035 3.2487 H 0 0 0 0 0 0 -6.9531 -4.1767 4.3492 H 0 0 0 0 0 0 -8.7696 -4.3989 1.6985 H 0 0 0 0 0 0 -10.7331 -4.1312 0.4758 H 0 0 0 0 0 0 -12.9193 -5.0150 -0.2686 H 0 0 0 0 0 0 -12.4994 -8.3598 2.4061 H 0 0 0 0 0 0 -10.3245 -7.5148 3.1603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02843477 > -9.29154 > 0.000103621 > 1 > ZINC02843477-2777 $$$$ ZINC02845153 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.0056 6.9738 2.3407 C 0 0 0 0 0 0 -5.2122 6.0844 3.2874 C 0 0 0 0 0 0 -5.6278 5.8972 4.4275 O 0 0 0 0 0 0 -4.0854 5.5539 2.7832 N 0 0 0 0 0 0 -3.1046 4.7543 3.4450 C 0 0 0 0 0 0 -3.4763 3.8517 4.4730 C 0 0 0 0 0 0 -2.5219 3.0223 5.0897 C 0 0 0 0 0 0 -1.1793 3.0676 4.6791 C 0 0 0 0 0 0 -0.7937 3.9470 3.6518 C 0 0 0 0 0 0 -1.7403 4.7963 3.0328 C 0 0 0 0 0 0 -1.2375 5.6963 1.9587 C 0 0 0 0 0 0 -1.3379 7.2128 2.0777 C 0 0 0 0 0 0 -1.8779 7.7811 3.0244 O 0 0 0 0 0 0 -0.8040 7.8922 1.0492 N 0 0 0 0 0 0 -0.8387 8.8960 1.0998 H 0 0 0 0 0 0 -0.2088 7.2913 -0.0543 C 0 0 0 0 0 0 -0.1313 5.9968 -0.1717 N 0 0 0 0 0 0 -0.6802 5.1697 0.9237 N 0 0 0 0 0 0 0.3758 8.5597 -1.2057 S 0 0 0 0 0 0 1.1455 7.5227 -2.4819 C 0 0 0 0 0 0 1.7191 8.4025 -3.5802 C 0 0 0 0 0 0 0.9307 8.6902 -4.7159 C 0 0 0 0 0 0 1.4364 9.5055 -5.7468 C 0 0 0 0 0 0 2.7343 10.0407 -5.6472 C 0 0 0 0 0 0 3.5236 9.7614 -4.5152 C 0 0 0 0 0 0 3.0224 8.9467 -3.4811 C 0 0 0 0 0 0 4.0225 8.6388 -2.1057 Cl 0 0 0 0 0 0 -6.9146 7.3284 2.8276 H 0 0 0 0 0 0 -6.2925 6.4239 1.4446 H 0 0 0 0 0 0 -5.4150 7.8432 2.0517 H 0 0 0 0 0 0 -3.8605 5.8494 1.8482 H 0 0 0 0 0 0 -4.5030 3.7718 4.7992 H 0 0 0 0 0 0 -2.8264 2.3447 5.8743 H 0 0 0 0 0 0 -0.4470 2.4258 5.1479 H 0 0 0 0 0 0 0.2404 3.9691 3.3369 H 0 0 0 0 0 0 1.9199 6.8961 -2.0382 H 0 0 0 0 0 0 0.3978 6.8458 -2.8966 H 0 0 0 0 0 0 -0.0682 8.2869 -4.8005 H 0 0 0 0 0 0 0.8282 9.7212 -6.6140 H 0 0 0 0 0 0 3.1244 10.6669 -6.4366 H 0 0 0 0 0 0 4.5186 10.1747 -4.4364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02845153 > 36.8666 > 0.000106835 > 1 > ZINC02845153-2778 $$$$ ZINC02845153 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9915 6.9936 2.4359 C 0 0 0 0 0 0 -4.9963 6.2450 3.3101 C 0 0 0 0 0 0 -5.0395 6.3623 4.5312 O 0 0 0 0 0 0 -4.0734 5.5073 2.6754 N 0 0 0 0 0 0 -3.0641 4.7238 3.2952 C 0 0 0 0 0 0 -3.4081 3.7924 4.3019 C 0 0 0 0 0 0 -2.4239 2.9689 4.8770 C 0 0 0 0 0 0 -1.0906 3.0642 4.4422 C 0 0 0 0 0 0 -0.7445 3.9911 3.4413 C 0 0 0 0 0 0 -1.7178 4.8358 2.8620 C 0 0 0 0 0 0 -1.3023 5.8261 1.8521 C 0 0 0 0 0 0 -1.4085 7.2295 2.0297 C 0 0 0 0 0 0 -1.9156 7.7708 3.1768 O 0 0 0 0 0 0 -1.0194 8.0722 1.0554 N 0 0 0 0 0 0 -2.2383 7.1257 3.7914 H 0 0 0 0 0 0 -0.5263 7.4943 -0.0385 C 0 0 0 0 0 0 -0.4072 6.1778 -0.2688 N 0 0 0 0 0 0 -0.7976 5.3297 0.6947 N 0 0 0 0 0 0 -0.0234 8.6057 -1.3337 S 0 0 0 0 0 0 0.9925 7.5217 -2.3799 C 0 0 0 0 0 0 1.6433 8.3392 -3.4843 C 0 0 0 0 0 0 0.9268 8.5683 -4.6793 C 0 0 0 0 0 0 1.4984 9.3240 -5.7210 C 0 0 0 0 0 0 2.7918 9.8587 -5.5729 C 0 0 0 0 0 0 3.5096 9.6390 -4.3817 C 0 0 0 0 0 0 2.9422 8.8841 -3.3362 C 0 0 0 0 0 0 3.8602 8.6499 -1.8906 Cl 0 0 0 0 0 0 -6.7375 7.4931 3.0549 H 0 0 0 0 0 0 -6.5104 6.3080 1.7661 H 0 0 0 0 0 0 -5.4816 7.7523 1.8418 H 0 0 0 0 0 0 -4.0604 5.5576 1.6674 H 0 0 0 0 0 0 -4.4321 3.7020 4.6372 H 0 0 0 0 0 0 -2.6948 2.2607 5.6471 H 0 0 0 0 0 0 -0.3324 2.4289 4.8781 H 0 0 0 0 0 0 0.2850 4.0604 3.1185 H 0 0 0 0 0 0 1.7400 7.0096 -1.7741 H 0 0 0 0 0 0 0.3626 6.7471 -2.8185 H 0 0 0 0 0 0 -0.0697 8.1674 -4.7974 H 0 0 0 0 0 0 0.9430 9.4961 -6.6321 H 0 0 0 0 0 0 3.2321 10.4407 -6.3696 H 0 0 0 0 0 0 4.5002 10.0535 -4.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02845153 > 7.6335 > 7.23249e-05 > 1 > ZINC02845153-2779 $$$$ ZINC02845153 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9850 6.8402 2.0220 C 0 0 0 0 0 0 -5.2132 5.6283 2.5240 C 0 0 0 0 0 0 -5.7498 4.5236 2.5271 O 0 0 0 0 0 0 -3.9535 5.8566 2.9246 N 0 0 0 0 0 0 -3.0126 4.9143 3.4347 C 0 0 0 0 0 0 -3.4321 3.8874 4.3156 C 0 0 0 0 0 0 -2.5067 2.9711 4.8521 C 0 0 0 0 0 0 -1.1417 3.0659 4.5244 C 0 0 0 0 0 0 -0.6986 4.0819 3.6575 C 0 0 0 0 0 0 -1.6258 5.0046 3.1221 C 0 0 0 0 0 0 -1.0964 6.0299 2.1903 C 0 0 0 0 0 0 -1.2881 7.5239 2.3582 C 0 0 0 0 0 0 -1.9104 7.9427 3.3335 O 0 0 0 0 0 0 -0.7586 8.3802 1.3809 N 0 0 0 0 0 0 0.6939 6.1102 -0.4402 H 0 0 0 0 0 0 -0.0989 7.8624 0.3890 C 0 0 0 0 0 0 0.1028 6.4828 0.2854 N 0 0 0 0 0 0 -0.4024 5.6060 1.1742 N 0 0 0 0 0 0 0.6497 8.8248 -0.9689 S 0 0 0 0 0 0 0.9751 7.6033 -2.2746 C 0 0 0 0 0 0 1.5365 8.3054 -3.4996 C 0 0 0 0 0 0 0.6434 8.8582 -4.4436 C 0 0 0 0 0 0 1.1326 9.5194 -5.5865 C 0 0 0 0 0 0 2.5201 9.6346 -5.7919 C 0 0 0 0 0 0 3.4162 9.0906 -4.8520 C 0 0 0 0 0 0 2.9321 8.4287 -3.7066 C 0 0 0 0 0 0 4.0704 7.7822 -2.5780 Cl 0 0 0 0 0 0 -6.9931 6.5516 1.7230 H 0 0 0 0 0 0 -5.4867 7.2812 1.1587 H 0 0 0 0 0 0 -6.0652 7.5939 2.8054 H 0 0 0 0 0 0 -3.6117 6.8012 2.8041 H 0 0 0 0 0 0 -4.4728 3.7923 4.5920 H 0 0 0 0 0 0 -2.8497 2.1926 5.5186 H 0 0 0 0 0 0 -0.4361 2.3590 4.9372 H 0 0 0 0 0 0 0.3508 4.1488 3.4069 H 0 0 0 0 0 0 1.6622 6.8358 -1.9218 H 0 0 0 0 0 0 0.0421 7.1037 -2.5384 H 0 0 0 0 0 0 -0.4238 8.7831 -4.2904 H 0 0 0 0 0 0 0.4431 9.9421 -6.3038 H 0 0 0 0 0 0 2.8979 10.1437 -6.6669 H 0 0 0 0 0 0 4.4812 9.1835 -5.0068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02845153 > 52.205 > 8.56311e-05 > 1 > ZINC02845153-2780 $$$$ ZINC02845153 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9915 6.9936 2.4359 C 0 0 0 0 0 0 -4.9963 6.2450 3.3101 C 0 0 0 0 0 0 -5.0395 6.3623 4.5312 O 0 0 0 0 0 0 -4.0734 5.5073 2.6754 N 0 0 0 0 0 0 -3.0641 4.7238 3.2952 C 0 0 0 0 0 0 -3.4081 3.7924 4.3019 C 0 0 0 0 0 0 -2.4239 2.9689 4.8770 C 0 0 0 0 0 0 -1.0906 3.0642 4.4422 C 0 0 0 0 0 0 -0.7445 3.9911 3.4413 C 0 0 0 0 0 0 -1.7178 4.8358 2.8620 C 0 0 0 0 0 0 -1.3023 5.8261 1.8521 C 0 0 0 0 0 0 -1.4085 7.2295 2.0297 C 0 0 0 0 0 0 -1.9156 7.7708 3.1768 O 0 0 0 0 0 0 -1.0194 8.0722 1.0554 N 0 0 0 0 0 0 -2.2383 7.1257 3.7914 H 0 0 0 0 0 0 -0.5263 7.4943 -0.0385 C 0 0 0 0 0 0 -0.4072 6.1778 -0.2688 N 0 0 0 0 0 0 -0.7976 5.3297 0.6947 N 0 0 0 0 0 0 -0.0234 8.6057 -1.3337 S 0 0 0 0 0 0 0.9925 7.5217 -2.3799 C 0 0 0 0 0 0 1.6433 8.3392 -3.4843 C 0 0 0 0 0 0 0.9268 8.5683 -4.6793 C 0 0 0 0 0 0 1.4984 9.3240 -5.7210 C 0 0 0 0 0 0 2.7918 9.8587 -5.5729 C 0 0 0 0 0 0 3.5096 9.6390 -4.3817 C 0 0 0 0 0 0 2.9422 8.8841 -3.3362 C 0 0 0 0 0 0 3.8602 8.6499 -1.8906 Cl 0 0 0 0 0 0 -6.7375 7.4931 3.0549 H 0 0 0 0 0 0 -6.5104 6.3080 1.7661 H 0 0 0 0 0 0 -5.4816 7.7523 1.8418 H 0 0 0 0 0 0 -4.0604 5.5576 1.6674 H 0 0 0 0 0 0 -4.4321 3.7020 4.6372 H 0 0 0 0 0 0 -2.6948 2.2607 5.6471 H 0 0 0 0 0 0 -0.3324 2.4289 4.8781 H 0 0 0 0 0 0 0.2850 4.0604 3.1185 H 0 0 0 0 0 0 1.7400 7.0096 -1.7741 H 0 0 0 0 0 0 0.3626 6.7471 -2.8185 H 0 0 0 0 0 0 -0.0697 8.1674 -4.7974 H 0 0 0 0 0 0 0.9430 9.4961 -6.6321 H 0 0 0 0 0 0 3.2321 10.4407 -6.3696 H 0 0 0 0 0 0 4.5002 10.0535 -4.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02845153 > 7.6335 > 7.23249e-05 > 1 > ZINC02845153-2781 $$$$ ZINC02847515 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5165 -3.1555 1.3981 C 0 0 0 0 0 0 1.3654 -2.5030 0.8839 O 0 0 0 0 0 0 1.4904 -1.1923 0.4682 C 0 0 0 0 0 0 2.6939 -0.4474 0.5452 C 0 0 0 0 0 0 2.7385 0.8883 0.1002 C 0 0 0 0 0 0 1.5854 1.4986 -0.4263 C 0 0 0 0 0 0 0.3840 0.7719 -0.5089 C 0 0 0 0 0 0 0.3368 -0.5681 -0.0638 C 0 0 0 0 0 0 -0.8786 -1.3070 -0.1478 N 0 0 0 0 0 0 -1.7180 -1.2887 0.9254 C 0 0 0 0 0 0 -1.4974 -0.5435 1.8885 O 0 0 0 0 0 0 -2.9098 -2.1572 0.8776 C 0 0 0 0 0 0 -3.7775 -2.1459 1.9243 C 0 0 0 0 0 0 -5.0647 -2.8429 2.0950 C 0 0 0 0 0 0 -5.2774 -3.6088 3.2608 C 0 0 0 0 0 0 -6.5056 -4.2833 3.4796 C 0 0 0 0 0 0 -7.5255 -4.1678 2.5091 C 0 0 0 0 0 0 -7.3252 -3.3927 1.3501 C 0 0 0 0 0 0 -6.1042 -2.7270 1.1479 C 0 0 0 0 0 0 -8.7171 -3.2378 0.0586 Br 0 0 0 0 0 0 -8.7221 -4.8029 2.6856 O 0 0 0 0 0 0 -6.7723 -5.0521 4.5942 O 0 0 0 0 0 0 -5.7550 -5.2054 5.5715 C 0 0 0 0 0 0 -3.0526 -3.0213 -0.3064 C 0 0 0 0 0 0 -3.9392 -3.8545 -0.4803 O 0 0 0 0 0 0 -2.1364 -2.8768 -1.2675 N 0 0 0 0 0 0 -1.0715 -2.0687 -1.2549 C 0 0 0 0 0 0 -0.3359 -2.0402 -2.2402 O 0 0 0 0 0 0 2.8871 -2.6604 2.2967 H 0 0 0 0 0 0 2.2585 -4.1791 1.6692 H 0 0 0 0 0 0 3.3135 -3.2027 0.6548 H 0 0 0 0 0 0 3.5999 -0.8773 0.9428 H 0 0 0 0 0 0 3.6615 1.4464 0.1638 H 0 0 0 0 0 0 1.6219 2.5234 -0.7667 H 0 0 0 0 0 0 -0.4987 1.2447 -0.9136 H 0 0 0 0 0 0 -3.5558 -1.4813 2.7483 H 0 0 0 0 0 0 -4.4754 -3.6723 3.9801 H 0 0 0 0 0 0 -5.9711 -2.1359 0.2543 H 0 0 0 0 0 0 -9.2996 -4.6531 1.9512 H 0 0 0 0 0 0 -6.1216 -5.8476 6.3723 H 0 0 0 0 0 0 -4.8661 -5.6779 5.1516 H 0 0 0 0 0 0 -5.4821 -4.2478 6.0167 H 0 0 0 0 0 0 -2.2481 -3.4513 -2.0873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 M END > ZINC02847515 > -8.69592 > 8.86549e-05 > 1 > ZINC02847515-2782 $$$$ ZINC02848518 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.6562 -9.8398 -0.5783 C 0 0 0 0 0 0 0.7600 -8.7287 0.4889 C 0 0 0 0 0 0 2.2403 -8.6147 0.9035 C 0 0 0 0 0 0 -0.0794 -9.1676 1.7048 C 0 0 0 0 0 0 0.2597 -7.3630 -0.0157 C 0 0 0 0 0 0 -0.2419 -7.1760 -1.3279 C 0 0 0 0 0 0 -0.6954 -5.9128 -1.7555 C 0 0 0 0 0 0 -0.6536 -4.8096 -0.8783 C 0 0 0 0 0 0 -0.1592 -4.9842 0.4287 C 0 0 0 0 0 0 0.2931 -6.2467 0.8532 C 0 0 0 0 0 0 -0.0610 -3.4892 1.6084 Br 0 0 0 0 0 0 -1.1016 -3.5682 -1.2517 O 0 0 0 0 0 0 -0.5766 -3.0740 -2.4759 C 0 0 0 0 0 0 -0.2815 -1.5868 -2.2886 C 0 0 0 0 0 0 -0.5466 -0.7445 -3.1493 O 0 0 0 0 0 0 0.2750 -1.3143 -1.0902 O 0 0 0 0 0 0 0.3371 0.0482 -0.9147 N 0 0 0 0 0 0 0.2589 0.5674 0.3238 C 0 0 0 0 0 0 0.1612 0.1751 2.3213 H 0 0 0 0 0 0 0.2521 2.0118 0.5158 C 0 0 0 0 0 0 1.1144 2.8428 -0.2213 C 0 0 0 0 0 0 1.0708 4.2265 0.0243 C 0 0 0 0 0 0 0.2373 4.7765 0.9235 N 0 0 0 0 0 0 -0.5864 3.9818 1.6279 C 0 0 0 0 0 0 -0.6130 2.5861 1.4649 C 0 0 0 0 0 0 1.2535 -9.6110 -1.4617 H 0 0 0 0 0 0 1.0179 -10.7938 -0.1923 H 0 0 0 0 0 0 -0.3746 -10.0006 -0.8968 H 0 0 0 0 0 0 2.3895 -7.9052 1.7171 H 0 0 0 0 0 0 2.6320 -9.5740 1.2445 H 0 0 0 0 0 0 2.8601 -8.2896 0.0670 H 0 0 0 0 0 0 -1.1368 -9.2417 1.4475 H 0 0 0 0 0 0 0.2344 -10.1453 2.0728 H 0 0 0 0 0 0 0.0053 -8.4729 2.5402 H 0 0 0 0 0 0 -0.2982 -7.9927 -2.0318 H 0 0 0 0 0 0 -1.0893 -5.8053 -2.7556 H 0 0 0 0 0 0 0.6701 -6.3518 1.8593 H 0 0 0 0 0 0 -1.3022 -3.2156 -3.2775 H 0 0 0 0 0 0 0.3458 -3.5841 -2.7581 H 0 0 0 0 0 0 0.2050 0.5783 -1.7736 H 0 0 0 0 0 0 1.8204 2.4592 -0.9436 H 0 0 0 0 0 0 1.7201 4.9035 -0.5112 H 0 0 0 0 0 0 -1.2404 4.4684 2.3367 H 0 0 0 0 0 0 -1.3070 1.9975 2.0473 H 0 0 0 0 0 0 0.1822 -0.2370 1.3981 N 0 3 0 0 0 0 0.1516 -1.2486 1.3062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 20 1 0 0 0 18 45 2 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02848518 > -52.8677 > 0.000104238 > 1 > ZINC02848518-2783 $$$$ ZINC02849455 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.7369 5.2165 1.0554 C 0 0 0 0 0 0 -2.3030 3.7847 0.9831 C 0 0 0 0 0 0 -3.4951 3.7997 0.0018 C 0 0 0 0 0 0 -2.8411 3.3766 2.3686 C 0 0 0 0 0 0 -1.1886 2.8123 0.5578 C 0 0 0 0 0 0 -1.2727 2.0248 -0.6162 C 0 0 0 0 0 0 -0.2327 1.1447 -0.9746 C 0 0 0 0 0 0 0.9222 1.0292 -0.1651 C 0 0 0 0 0 0 1.0099 1.8113 1.0040 C 0 0 0 0 0 0 -0.0303 2.6891 1.3591 C 0 0 0 0 0 0 2.5500 1.6829 2.1181 Br 0 0 0 0 0 0 1.9818 0.1941 -0.4431 O 0 0 0 0 0 0 1.9344 -0.6063 -1.6220 C 0 0 0 0 0 0 3.2150 -1.4396 -1.7194 C 0 0 0 0 0 0 3.3980 -2.1474 -2.7079 O 0 0 0 0 0 0 4.0672 -1.3197 -0.6865 N 0 0 0 0 0 0 5.3288 -1.9299 -0.4550 C 0 0 0 0 0 0 5.8246 -3.0272 -1.1993 C 0 0 0 0 0 0 7.0845 -3.5810 -0.8979 C 0 0 0 0 0 0 7.8720 -3.0465 0.1470 C 0 0 0 0 0 0 7.3648 -1.9702 0.9041 C 0 0 0 0 0 0 6.1055 -1.4152 0.6042 C 0 0 0 0 0 0 9.2111 -3.6318 0.4873 C 0 0 0 0 0 0 9.6562 -3.6253 1.6284 O 0 0 0 0 0 0 9.9233 -4.0917 -0.5329 N 0 0 0 0 0 0 -1.3300 5.5276 0.0924 H 0 0 0 0 0 0 -2.5078 5.9365 1.3322 H 0 0 0 0 0 0 -0.9380 5.3081 1.7911 H 0 0 0 0 0 0 -3.9665 2.8192 -0.0761 H 0 0 0 0 0 0 -4.2676 4.4966 0.3286 H 0 0 0 0 0 0 -3.1911 4.1112 -0.9983 H 0 0 0 0 0 0 -2.0717 3.4190 3.1394 H 0 0 0 0 0 0 -3.6504 4.0326 2.6911 H 0 0 0 0 0 0 -3.2319 2.3583 2.3544 H 0 0 0 0 0 0 -2.1312 2.0747 -1.2681 H 0 0 0 0 0 0 -0.3483 0.5680 -1.8793 H 0 0 0 0 0 0 0.0752 3.2705 2.2622 H 0 0 0 0 0 0 1.0794 -1.2833 -1.5962 H 0 0 0 0 0 0 1.8569 0.0203 -2.5118 H 0 0 0 0 0 0 3.7530 -0.6547 0.0075 H 0 0 0 0 0 0 5.2524 -3.4717 -1.9993 H 0 0 0 0 0 0 7.4298 -4.4301 -1.4685 H 0 0 0 0 0 0 7.9483 -1.5678 1.7206 H 0 0 0 0 0 0 5.7440 -0.5880 1.1984 H 0 0 0 0 0 0 9.5582 -4.0202 -1.4672 H 0 0 0 0 0 0 10.8392 -4.4610 -0.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02849455 > -19.0846 > 0.000138712 > 1 > ZINC02849455-2784 $$$$ ZINC02849817 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6753 2.5027 -4.6612 C 0 0 0 0 0 0 -2.6138 2.0396 -3.6501 C 0 0 0 0 0 0 -3.1798 1.1228 -2.5622 C 0 0 0 0 0 0 -4.3723 1.1799 -2.2702 O 0 0 0 0 0 0 -2.2954 0.2914 -1.9863 N 0 0 0 0 0 0 -2.5026 -0.6132 -0.9014 C 0 0 0 0 0 0 -3.7419 -1.2825 -0.7422 C 0 0 0 0 0 0 -3.9334 -2.2172 0.2915 C 0 0 0 0 0 0 -2.8834 -2.5131 1.1766 C 0 0 0 0 0 0 -1.6424 -1.8689 1.0264 C 0 0 0 0 0 0 -1.4406 -0.9168 0.0002 C 0 0 0 0 0 0 -0.0957 -0.2830 -0.0775 C 0 0 0 0 0 0 0.0859 1.2231 0.0746 C 0 0 0 0 0 0 -0.8517 2.0048 0.2174 O 0 0 0 0 0 0 1.3611 1.6419 0.0217 N 0 0 0 0 0 0 1.5209 2.6290 0.1292 H 0 0 0 0 0 0 2.4498 0.7977 -0.1660 C 0 0 0 0 0 0 2.3037 -0.4881 -0.3099 N 0 0 0 0 0 0 0.9332 -1.0390 -0.2476 N 0 0 0 0 0 0 3.9812 1.7625 -0.1793 S 0 0 0 0 0 0 5.2051 0.4451 -0.4221 C 0 0 0 0 0 0 6.5956 1.0482 -0.4680 C 0 0 0 0 0 0 7.1509 1.4571 -1.6991 C 0 0 0 0 0 0 8.4404 2.0226 -1.7402 C 0 0 0 0 0 0 9.1779 2.1831 -0.5513 C 0 0 0 0 0 0 8.6251 1.7797 0.6795 C 0 0 0 0 0 0 7.3358 1.2141 0.7217 C 0 0 0 0 0 0 -3.2307 3.1228 -5.4392 H 0 0 0 0 0 0 -4.1575 1.6524 -5.1449 H 0 0 0 0 0 0 -4.4540 3.0909 -4.1733 H 0 0 0 0 0 0 -2.1647 2.9066 -3.1647 H 0 0 0 0 0 0 -1.8150 1.5217 -4.1816 H 0 0 0 0 0 0 -1.3452 0.4045 -2.2964 H 0 0 0 0 0 0 -4.5643 -1.0976 -1.4180 H 0 0 0 0 0 0 -4.8878 -2.7127 0.3974 H 0 0 0 0 0 0 -3.0279 -3.2362 1.9666 H 0 0 0 0 0 0 -0.8378 -2.1091 1.7074 H 0 0 0 0 0 0 5.1340 -0.2789 0.3907 H 0 0 0 0 0 0 4.9939 -0.0890 -1.3494 H 0 0 0 0 0 0 6.5902 1.3408 -2.6154 H 0 0 0 0 0 0 8.8639 2.3345 -2.6841 H 0 0 0 0 0 0 10.1668 2.6174 -0.5832 H 0 0 0 0 0 0 9.1902 1.9053 1.5919 H 0 0 0 0 0 0 6.9172 0.9107 1.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02849817 > 40.1055 > 8.9591e-05 > 1 > ZINC02849817-2785 $$$$ ZINC02849817 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2164 2.6603 -3.8044 C 0 0 0 0 0 0 -2.1525 1.4429 -3.8522 C 0 0 0 0 0 0 -2.4160 0.8731 -2.4593 C 0 0 0 0 0 0 -2.7259 1.6221 -1.5323 O 0 0 0 0 0 0 -2.2732 -0.4493 -2.3012 N 0 0 0 0 0 0 -2.4868 -1.1405 -1.0843 C 0 0 0 0 0 0 -3.5948 -2.0107 -1.0075 C 0 0 0 0 0 0 -3.8530 -2.7286 0.1741 C 0 0 0 0 0 0 -2.9952 -2.5885 1.2792 C 0 0 0 0 0 0 -1.8764 -1.7383 1.1960 C 0 0 0 0 0 0 -1.6003 -1.0083 0.0187 C 0 0 0 0 0 0 -0.3845 -0.1753 -0.0293 C 0 0 0 0 0 0 -0.3225 1.1760 0.3950 C 0 0 0 0 0 0 -1.4354 1.8336 0.8272 O 0 0 0 0 0 0 0.8390 1.8558 0.3497 N 0 0 0 0 0 0 -2.1003 1.8060 0.1385 H 0 0 0 0 0 0 1.8812 1.1717 -0.1177 C 0 0 0 0 0 0 1.8846 -0.0990 -0.5497 N 0 0 0 0 0 0 0.7331 -0.7857 -0.4981 N 0 0 0 0 0 0 3.4135 2.0750 -0.1973 S 0 0 0 0 0 0 4.6035 0.7689 -0.6161 C 0 0 0 0 0 0 6.0026 1.3528 -0.6632 C 0 0 0 0 0 0 6.5191 1.8597 -1.8743 C 0 0 0 0 0 0 7.8174 2.4047 -1.9167 C 0 0 0 0 0 0 8.6022 2.4475 -0.7481 C 0 0 0 0 0 0 8.0874 1.9480 0.4639 C 0 0 0 0 0 0 6.7892 1.4029 0.5069 C 0 0 0 0 0 0 -1.0220 3.0429 -4.8062 H 0 0 0 0 0 0 -1.6517 3.4726 -3.2202 H 0 0 0 0 0 0 -0.2566 2.4057 -3.3526 H 0 0 0 0 0 0 -1.7228 0.6768 -4.4984 H 0 0 0 0 0 0 -3.1083 1.7284 -4.2924 H 0 0 0 0 0 0 -2.0877 -1.0072 -3.1204 H 0 0 0 0 0 0 -4.2640 -2.1205 -1.8486 H 0 0 0 0 0 0 -4.7097 -3.3846 0.2337 H 0 0 0 0 0 0 -3.1895 -3.1385 2.1891 H 0 0 0 0 0 0 -1.2137 -1.6508 2.0452 H 0 0 0 0 0 0 4.5555 -0.0269 0.1282 H 0 0 0 0 0 0 4.3490 0.3294 -1.5812 H 0 0 0 0 0 0 5.9192 1.8365 -2.7726 H 0 0 0 0 0 0 8.2097 2.7933 -2.8452 H 0 0 0 0 0 0 9.5969 2.8679 -0.7801 H 0 0 0 0 0 0 8.6867 1.9864 1.3620 H 0 0 0 0 0 0 6.3970 1.0284 1.4415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02849817 > 6.31349 > 8.75722e-05 > 1 > ZINC02849817-2786 $$$$ ZINC02849817 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7438 2.3417 -4.7128 C 0 0 0 0 0 0 -2.6672 2.0611 -3.6520 C 0 0 0 0 0 0 -2.8749 0.7278 -2.9295 C 0 0 0 0 0 0 -3.4376 -0.2043 -3.5003 O 0 0 0 0 0 0 -2.3917 0.6563 -1.6802 N 0 0 0 0 0 0 -2.4435 -0.4496 -0.7816 C 0 0 0 0 0 0 -3.6034 -1.2592 -0.7064 C 0 0 0 0 0 0 -3.6783 -2.3341 0.2008 C 0 0 0 0 0 0 -2.5979 -2.6182 1.0562 C 0 0 0 0 0 0 -1.4376 -1.8237 1.0066 C 0 0 0 0 0 0 -1.3634 -0.7421 0.0997 C 0 0 0 0 0 0 -0.1004 0.0349 0.0777 C 0 0 0 0 0 0 -0.0129 1.5363 0.2625 C 0 0 0 0 0 0 -1.0450 2.1782 0.4538 O 0 0 0 0 0 0 1.2488 2.1459 0.1945 N 0 0 0 0 0 0 3.0086 -0.5524 -0.2689 H 0 0 0 0 0 0 2.2949 1.3988 0.0082 C 0 0 0 0 0 0 2.1863 0.0111 -0.1286 N 0 0 0 0 0 0 1.0037 -0.6325 -0.0935 N 0 0 0 0 0 0 4.0052 2.0311 -0.1021 S 0 0 0 0 0 0 5.0358 0.5613 -0.3777 C 0 0 0 0 0 0 6.4899 0.9738 -0.4908 C 0 0 0 0 0 0 7.0421 1.2882 -1.7508 C 0 0 0 0 0 0 8.3931 1.6729 -1.8549 C 0 0 0 0 0 0 9.1958 1.7475 -0.7002 C 0 0 0 0 0 0 8.6464 1.4406 0.5596 C 0 0 0 0 0 0 7.2956 1.0557 0.6649 C 0 0 0 0 0 0 -3.5875 3.3138 -5.1799 H 0 0 0 0 0 0 -3.7270 1.5883 -5.5015 H 0 0 0 0 0 0 -4.7417 2.3385 -4.2727 H 0 0 0 0 0 0 -2.6612 2.8721 -2.9228 H 0 0 0 0 0 0 -1.6825 2.0485 -4.1199 H 0 0 0 0 0 0 -1.8853 1.4685 -1.3530 H 0 0 0 0 0 0 -4.4527 -1.0623 -1.3455 H 0 0 0 0 0 0 -4.5712 -2.9416 0.2375 H 0 0 0 0 0 0 -2.6599 -3.4456 1.7488 H 0 0 0 0 0 0 -0.6095 -2.0476 1.6642 H 0 0 0 0 0 0 4.9183 -0.1369 0.4518 H 0 0 0 0 0 0 4.7268 0.0563 -1.2935 H 0 0 0 0 0 0 6.4321 1.2419 -2.6415 H 0 0 0 0 0 0 8.8133 1.9151 -2.8205 H 0 0 0 0 0 0 10.2313 2.0457 -0.7802 H 0 0 0 0 0 0 9.2609 1.5048 1.4461 H 0 0 0 0 0 0 6.8807 0.8304 1.6369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02849817 > 55.5487 > 5.49804e-05 > 1 > ZINC02849817-2787 $$$$ ZINC02849817 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2164 2.6603 -3.8044 C 0 0 0 0 0 0 -2.1525 1.4429 -3.8522 C 0 0 0 0 0 0 -2.4160 0.8731 -2.4593 C 0 0 0 0 0 0 -2.7259 1.6221 -1.5323 O 0 0 0 0 0 0 -2.2732 -0.4493 -2.3012 N 0 0 0 0 0 0 -2.4868 -1.1405 -1.0843 C 0 0 0 0 0 0 -3.5948 -2.0107 -1.0075 C 0 0 0 0 0 0 -3.8530 -2.7286 0.1741 C 0 0 0 0 0 0 -2.9952 -2.5885 1.2792 C 0 0 0 0 0 0 -1.8764 -1.7383 1.1960 C 0 0 0 0 0 0 -1.6003 -1.0083 0.0187 C 0 0 0 0 0 0 -0.3845 -0.1753 -0.0293 C 0 0 0 0 0 0 -0.3225 1.1760 0.3950 C 0 0 0 0 0 0 -1.4354 1.8336 0.8272 O 0 0 0 0 0 0 0.8390 1.8558 0.3497 N 0 0 0 0 0 0 -2.1003 1.8060 0.1385 H 0 0 0 0 0 0 1.8812 1.1717 -0.1177 C 0 0 0 0 0 0 1.8846 -0.0990 -0.5497 N 0 0 0 0 0 0 0.7331 -0.7857 -0.4981 N 0 0 0 0 0 0 3.4135 2.0750 -0.1973 S 0 0 0 0 0 0 4.6035 0.7689 -0.6161 C 0 0 0 0 0 0 6.0026 1.3528 -0.6632 C 0 0 0 0 0 0 6.5191 1.8597 -1.8743 C 0 0 0 0 0 0 7.8174 2.4047 -1.9167 C 0 0 0 0 0 0 8.6022 2.4475 -0.7481 C 0 0 0 0 0 0 8.0874 1.9480 0.4639 C 0 0 0 0 0 0 6.7892 1.4029 0.5069 C 0 0 0 0 0 0 -1.0220 3.0429 -4.8062 H 0 0 0 0 0 0 -1.6517 3.4726 -3.2202 H 0 0 0 0 0 0 -0.2566 2.4057 -3.3526 H 0 0 0 0 0 0 -1.7228 0.6768 -4.4984 H 0 0 0 0 0 0 -3.1083 1.7284 -4.2924 H 0 0 0 0 0 0 -2.0877 -1.0072 -3.1204 H 0 0 0 0 0 0 -4.2640 -2.1205 -1.8486 H 0 0 0 0 0 0 -4.7097 -3.3846 0.2337 H 0 0 0 0 0 0 -3.1895 -3.1385 2.1891 H 0 0 0 0 0 0 -1.2137 -1.6508 2.0452 H 0 0 0 0 0 0 4.5555 -0.0269 0.1282 H 0 0 0 0 0 0 4.3490 0.3294 -1.5812 H 0 0 0 0 0 0 5.9192 1.8365 -2.7726 H 0 0 0 0 0 0 8.2097 2.7933 -2.8452 H 0 0 0 0 0 0 9.5969 2.8679 -0.7801 H 0 0 0 0 0 0 8.6867 1.9864 1.3620 H 0 0 0 0 0 0 6.3970 1.0284 1.4415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 2 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02849817 > 6.31349 > 8.75722e-05 > 1 > ZINC02849817-2788 $$$$ ZINC02850311 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.0477 3.4584 0.3120 C 0 0 0 0 0 0 -3.6789 2.8241 0.1780 C 0 0 0 0 0 0 -2.6525 3.4977 -0.5115 C 0 0 0 0 0 0 -1.3824 2.9064 -0.6384 C 0 0 0 0 0 0 -1.1217 1.6400 -0.0721 C 0 0 0 0 0 0 -2.1571 0.9552 0.6085 C 0 0 0 0 0 0 -3.4294 1.5525 0.7312 C 0 0 0 0 0 0 -1.9180 -0.4150 1.2201 C 0 0 0 0 0 0 0.0933 1.0736 -0.1798 N 0 0 0 0 0 0 1.6433 1.8220 -0.1455 S 0 0 0 0 0 0 2.5641 0.7425 0.2379 O 0 0 0 0 0 0 1.7819 2.5375 -1.4222 O 0 0 0 0 0 0 1.5141 2.9917 1.2062 C 0 0 0 0 0 0 1.3404 4.3625 0.9406 C 0 0 0 0 0 0 1.2171 5.2725 2.0093 C 0 0 0 0 0 0 1.2625 4.8121 3.3496 C 0 0 0 0 0 0 1.4527 3.4344 3.5999 C 0 0 0 0 0 0 1.5742 2.5238 2.5315 C 0 0 0 0 0 0 1.1581 5.6670 4.4798 N 0 0 0 0 0 0 0.6977 6.9258 4.5664 C 0 0 0 0 0 0 0.2603 7.5875 3.6276 O 0 0 0 0 0 0 0.7332 7.4981 5.9247 C 0 0 0 0 0 0 0.3557 8.7370 6.3765 C 0 0 0 0 0 0 0.6018 8.7593 7.7790 C 0 0 0 0 0 0 1.1093 7.5266 8.0599 C 0 0 0 0 0 0 1.2025 6.7369 6.9607 O 0 0 0 0 0 0 1.6392 6.9354 9.7872 Br 0 0 0 0 0 0 -5.6789 3.1717 -0.5294 H 0 0 0 0 0 0 -5.5368 3.1404 1.2332 H 0 0 0 0 0 0 -4.9728 4.5461 0.3305 H 0 0 0 0 0 0 -2.8339 4.4675 -0.9517 H 0 0 0 0 0 0 -0.6154 3.4333 -1.1868 H 0 0 0 0 0 0 -4.2213 1.0337 1.2520 H 0 0 0 0 0 0 -1.1003 -0.3743 1.9403 H 0 0 0 0 0 0 -2.8039 -0.7788 1.7410 H 0 0 0 0 0 0 -1.6659 -1.1383 0.4441 H 0 0 0 0 0 0 0.1385 0.0939 0.0399 H 0 0 0 0 0 0 1.3016 4.7096 -0.0817 H 0 0 0 0 0 0 1.0943 6.3187 1.7718 H 0 0 0 0 0 0 1.5001 3.0606 4.6125 H 0 0 0 0 0 0 1.7131 1.4686 2.7163 H 0 0 0 0 0 0 1.4251 5.2739 5.3694 H 0 0 0 0 0 0 -0.0489 9.5255 5.7577 H 0 0 0 0 0 0 0.4326 9.5605 8.4834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END > ZINC02850311 > -18.0846 > 9.90373e-05 > 1 > ZINC02850311-2789 $$$$ ZINC02850979 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.1184 -7.5636 -10.2740 C 0 0 0 0 0 0 -0.9729 -6.9937 -8.8674 C 0 0 0 0 0 0 -1.8939 -6.3253 -8.4008 O 0 0 0 0 0 0 0.2875 -7.2798 -8.1267 C 0 0 0 0 0 0 1.3739 -7.9588 -8.7280 C 0 0 0 0 0 0 2.5545 -8.1959 -7.9981 C 0 0 0 0 0 0 2.6600 -7.7645 -6.6632 C 0 0 0 0 0 0 1.5747 -7.1069 -6.0421 C 0 0 0 0 0 0 0.4050 -6.8501 -6.7854 C 0 0 0 0 0 0 1.6415 -6.6071 -4.7142 N 0 0 0 0 0 0 2.1107 -7.2107 -3.5886 C 0 0 0 0 0 0 2.6120 -8.7819 -3.3974 S 0 0 0 0 0 0 2.0967 -6.3676 -2.5332 N 0 0 0 0 0 0 1.8775 -4.9759 -2.5522 N 0 0 0 0 0 0 1.4589 -4.3666 -1.4387 C 0 0 0 0 0 0 1.1838 -4.9935 -0.4176 O 0 0 0 0 0 0 1.3529 -2.8421 -1.4846 C 0 0 0 0 0 0 0.5164 -2.2581 -0.3328 C 0 0 0 0 0 0 0.4078 -0.7484 -0.4294 C 0 0 0 0 0 0 -0.6434 -0.1583 -1.1586 C 0 0 0 0 0 0 -0.7353 1.2433 -1.2550 C 0 0 0 0 0 0 0.2141 2.0751 -0.6290 C 0 0 0 0 0 0 1.2694 1.4757 0.1029 C 0 0 0 0 0 0 1.3637 0.0735 0.2000 C 0 0 0 0 0 0 0.0455 3.4344 -0.7770 O 0 0 0 0 0 0 0.9707 4.2977 -0.1330 C 0 0 0 0 0 0 -0.9953 -8.6461 -10.2597 H 0 0 0 0 0 0 -2.1083 -7.3362 -10.6692 H 0 0 0 0 0 0 -0.3741 -7.1275 -10.9393 H 0 0 0 0 0 0 1.3249 -8.3019 -9.7511 H 0 0 0 0 0 0 3.3845 -8.7097 -8.4615 H 0 0 0 0 0 0 3.5775 -7.9461 -6.1220 H 0 0 0 0 0 0 -0.4221 -6.3307 -6.3210 H 0 0 0 0 0 0 1.1303 -5.7551 -4.5550 H 0 0 0 0 0 0 2.2866 -6.6889 -1.5895 H 0 0 0 0 0 0 2.2437 -4.5264 -3.3781 H 0 0 0 0 0 0 0.9119 -2.5472 -2.4373 H 0 0 0 0 0 0 2.3599 -2.4249 -1.4565 H 0 0 0 0 0 0 0.9583 -2.5234 0.6293 H 0 0 0 0 0 0 -0.4851 -2.6917 -0.3341 H 0 0 0 0 0 0 -1.3845 -0.7749 -1.6462 H 0 0 0 0 0 0 -1.5444 1.6898 -1.8142 H 0 0 0 0 0 0 2.0204 2.0697 0.6002 H 0 0 0 0 0 0 2.1744 -0.3677 0.7617 H 0 0 0 0 0 0 0.9602 4.1578 0.9487 H 0 0 0 0 0 0 1.9838 4.1472 -0.5082 H 0 0 0 0 0 0 0.6958 5.3332 -0.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02850979 > -16.2097 > 9.55025e-05 > 1 > ZINC02850979-2790 $$$$ ZINC02851181 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.4706 -5.7321 0.2704 C 0 0 0 0 0 0 -5.2675 -4.5918 -0.0157 O 0 0 0 0 0 0 -6.5231 -4.7891 -0.5561 C 0 0 0 0 0 0 -7.0659 -6.0666 -0.8429 C 0 0 0 0 0 0 -8.3558 -6.1854 -1.3929 C 0 0 0 0 0 0 -9.1167 -5.0346 -1.6615 C 0 0 0 0 0 0 -8.5891 -3.7611 -1.3815 C 0 0 0 0 0 0 -7.2907 -3.6335 -0.8296 C 0 0 0 0 0 0 -6.6724 -2.3946 -0.5110 N 0 0 0 0 0 0 -7.0932 -1.1299 -0.6746 C 0 0 0 0 0 0 -8.1737 -0.8140 -1.1645 O 0 0 0 0 0 0 -6.1441 -0.0265 -0.2051 C 0 0 0 0 0 0 -4.4785 -0.6009 0.2826 S 0 0 0 0 0 0 -3.7511 0.9514 0.7018 C 0 0 0 0 0 0 -4.4126 2.1090 0.7201 N 0 0 0 0 0 0 -3.4974 3.0514 1.1192 N 0 0 0 0 0 0 -2.3470 2.3944 1.3043 C 0 0 0 0 0 0 -2.4565 1.0672 1.0628 N 0 0 0 0 0 0 -1.4462 0.0262 1.2021 C 0 0 0 0 0 0 -1.2059 -0.3378 2.6529 C 0 0 0 0 0 0 -0.0595 -0.1075 3.3107 C 0 0 0 0 0 0 -1.1395 3.0755 1.7691 C 0 0 0 0 0 0 0.0407 3.0130 0.9954 C 0 0 0 0 0 0 1.2242 3.6304 1.4445 C 0 0 0 0 0 0 1.2332 4.3202 2.6713 C 0 0 0 0 0 0 0.0567 4.4035 3.4397 C 0 0 0 0 0 0 -1.1316 3.7951 2.9907 C 0 0 0 0 0 0 -2.2569 3.9238 3.7555 O 0 0 0 0 0 0 -10.6974 -5.1890 -2.3339 Cl 0 0 0 0 0 0 -3.5173 -5.4086 0.6884 H 0 0 0 0 0 0 -4.9496 -6.3794 1.0063 H 0 0 0 0 0 0 -4.2561 -6.3058 -0.6322 H 0 0 0 0 0 0 -6.5145 -6.9736 -0.6505 H 0 0 0 0 0 0 -8.7656 -7.1610 -1.6097 H 0 0 0 0 0 0 -9.2038 -2.9020 -1.5996 H 0 0 0 0 0 0 -5.7490 -2.4842 -0.1073 H 0 0 0 0 0 0 -6.6111 0.4842 0.6376 H 0 0 0 0 0 0 -6.0491 0.7049 -1.0086 H 0 0 0 0 0 0 -0.5205 0.3584 0.7349 H 0 0 0 0 0 0 -1.7519 -0.8668 0.6575 H 0 0 0 0 0 0 -2.0283 -0.8095 3.1732 H 0 0 0 0 0 0 0.7837 0.3670 2.8292 H 0 0 0 0 0 0 0.0518 -0.3880 4.3484 H 0 0 0 0 0 0 0.0387 2.4923 0.0494 H 0 0 0 0 0 0 2.1240 3.5775 0.8481 H 0 0 0 0 0 0 2.1384 4.7958 3.0203 H 0 0 0 0 0 0 0.0612 4.9451 4.3747 H 0 0 0 0 0 0 -3.0530 3.7642 3.2615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 M END > ZINC02851181 > 4.12581 > 5.40995e-05 > 1 > ZINC02851181-2791 $$$$ ZINC02851225 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.0068 -1.2283 -1.9483 C 0 0 0 0 0 0 -3.7522 -1.8287 -1.6791 O 0 0 0 0 0 0 -2.9421 -2.1449 -2.7059 C 0 0 0 0 0 0 -3.2399 -1.9540 -3.8859 O 0 0 0 0 0 0 -1.6544 -2.7555 -2.2674 C 0 0 0 0 0 0 -1.3894 -3.0560 -0.9088 C 0 0 0 0 0 0 -0.1625 -3.6484 -0.5213 C 0 0 0 0 0 0 0.8053 -3.9291 -1.5103 C 0 0 0 0 0 0 0.5674 -3.6091 -2.8605 C 0 0 0 0 0 0 -0.6703 -3.0451 -3.2371 C 0 0 0 0 0 0 1.5558 -3.9528 -3.8196 N 0 0 0 0 0 0 2.1283 -3.1610 -4.7649 C 0 0 0 0 0 0 1.8866 -1.5149 -4.9484 S 0 0 0 0 0 0 2.9359 -3.9396 -5.5317 N 0 0 0 0 0 0 3.7891 -3.5474 -6.6013 C 0 0 0 0 0 0 4.8214 -2.6075 -6.3785 C 0 0 0 0 0 0 5.7151 -2.2687 -7.4102 C 0 0 0 0 0 0 5.5993 -2.8817 -8.6705 C 0 0 0 0 0 0 4.5883 -3.8358 -8.9029 C 0 0 0 0 0 0 3.6760 -4.1771 -7.8687 C 0 0 0 0 0 0 2.6664 -5.1337 -8.1358 C 0 0 0 0 0 0 2.5727 -5.7426 -9.4022 C 0 0 0 0 0 0 3.4845 -5.4024 -10.4180 C 0 0 0 0 0 0 4.4892 -4.4492 -10.1690 C 0 0 0 0 0 0 0.1392 -3.9854 0.8993 C 0 0 0 0 0 0 1.1812 -4.5357 1.2598 O 0 0 0 0 0 0 -0.8430 -3.6315 1.7471 O 0 0 0 0 0 0 -0.6875 -3.8853 3.1322 C 0 0 0 0 0 0 -4.8788 -0.2796 -2.4714 H 0 0 0 0 0 0 -5.6272 -1.8829 -2.5618 H 0 0 0 0 0 0 -5.5345 -1.0344 -1.0147 H 0 0 0 0 0 0 -2.1365 -2.8367 -0.1594 H 0 0 0 0 0 0 1.7459 -4.3785 -1.2236 H 0 0 0 0 0 0 -0.8636 -2.8225 -4.2780 H 0 0 0 0 0 0 1.9559 -4.8677 -3.6959 H 0 0 0 0 0 0 2.8364 -4.9352 -5.4304 H 0 0 0 0 0 0 4.9289 -2.1361 -5.4120 H 0 0 0 0 0 0 6.4914 -1.5391 -7.2319 H 0 0 0 0 0 0 6.2913 -2.6161 -9.4565 H 0 0 0 0 0 0 1.9407 -5.4024 -7.3838 H 0 0 0 0 0 0 1.7950 -6.4669 -9.5969 H 0 0 0 0 0 0 3.4100 -5.8673 -11.3905 H 0 0 0 0 0 0 5.1821 -4.1896 -10.9562 H 0 0 0 0 0 0 -1.5667 -3.5385 3.6748 H 0 0 0 0 0 0 -0.5692 -4.9532 3.3207 H 0 0 0 0 0 0 0.1852 -3.3634 3.5270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02851225 > 11.2406 > 9.03033e-05 > 1 > ZINC02851225-2792 $$$$ ZINC02851292 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.5071 2.6984 -2.6311 C 0 0 0 0 0 0 -1.5740 2.4253 -1.5554 C 0 0 0 0 0 0 -2.9020 2.0627 -2.2424 C 0 0 0 0 0 0 -1.7891 3.6703 -0.6748 C 0 0 0 0 0 0 -1.1671 1.2583 -0.7506 N 0 0 1 0 0 0 0.0424 1.2446 0.4857 S 0 0 0 0 0 0 0.3035 -0.1709 0.7799 O 0 0 0 0 0 0 1.1312 2.1473 0.0843 O 0 0 0 0 0 0 -0.8095 1.9328 1.9038 C 0 0 0 0 0 0 -0.3334 3.1117 2.5097 C 0 0 0 0 0 0 -1.0227 3.6565 3.6114 C 0 0 0 0 0 0 -2.1834 3.0215 4.1040 C 0 0 0 0 0 0 -2.6527 1.8383 3.4935 C 0 0 0 0 0 0 -1.9654 1.2931 2.3907 C 0 0 0 0 0 0 -2.9174 3.6025 5.2978 C 0 0 0 0 0 0 -2.3700 3.0543 6.6280 C 0 0 0 0 0 0 -3.0885 3.6138 7.8583 C 0 0 0 0 0 0 -4.0090 4.4162 7.7221 O 0 0 0 0 0 0 -2.6270 3.1805 9.0442 N 0 0 0 0 0 0 -3.0819 3.5009 10.3537 C 0 0 0 0 0 0 -2.1836 3.2869 11.4210 C 0 0 0 0 0 0 -2.5711 3.5605 12.7467 C 0 0 0 0 0 0 -3.8647 4.0428 13.0206 C 0 0 0 0 0 0 -4.7758 4.2493 11.9643 C 0 0 0 0 0 0 -4.3867 3.9743 10.6383 C 0 0 0 0 0 0 -6.4170 4.8356 12.2679 S 0 0 0 0 0 0 -6.4826 5.4960 13.9557 C 0 0 0 0 0 0 -0.3181 1.8135 -3.2399 H 0 0 0 0 0 0 -0.8174 3.4987 -3.3037 H 0 0 0 0 0 0 0.4451 3.0011 -2.1959 H 0 0 0 0 0 0 -3.6889 1.8554 -1.5160 H 0 0 0 0 0 0 -3.2546 2.8772 -2.8768 H 0 0 0 0 0 0 -2.7971 1.1822 -2.8782 H 0 0 0 0 0 0 -0.8590 4.0080 -0.2172 H 0 0 0 0 0 0 -2.1662 4.5061 -1.2652 H 0 0 0 0 0 0 -2.5110 3.4864 0.1216 H 0 0 0 0 0 0 -1.8685 0.5334 -0.6184 H 0 0 0 0 0 0 0.5543 3.5912 2.1229 H 0 0 0 0 0 0 -0.6568 4.5614 4.0756 H 0 0 0 0 0 0 -3.5376 1.3449 3.8699 H 0 0 0 0 0 0 -2.3106 0.3854 1.9185 H 0 0 0 0 0 0 -2.8342 4.6906 5.2758 H 0 0 0 0 0 0 -3.9824 3.3808 5.2082 H 0 0 0 0 0 0 -2.4605 1.9677 6.6393 H 0 0 0 0 0 0 -1.3081 3.2884 6.7089 H 0 0 0 0 0 0 -1.8167 2.5842 8.9992 H 0 0 0 0 0 0 -1.1858 2.9172 11.2339 H 0 0 0 0 0 0 -1.8753 3.3981 13.5569 H 0 0 0 0 0 0 -4.1447 4.2397 14.0433 H 0 0 0 0 0 0 -5.1119 4.1280 9.8532 H 0 0 0 0 0 0 -6.3395 4.7012 14.6876 H 0 0 0 0 0 0 -5.7142 6.2557 14.0998 H 0 0 0 0 0 0 -7.4552 5.9534 14.1373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02851292 > -5.98032 > 7.41145e-05 > 1 > 5_S_6_2_37 > 5_S_6_2_37 > ZINC02851292-2793 $$$$ ZINC02851529 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.5201 1.4048 -1.5754 C 0 0 0 0 0 0 1.7700 1.6434 -0.0774 C 0 0 1 0 0 0 1.9640 0.6837 0.4042 H 0 0 0 0 0 0 2.9984 2.5153 0.1295 C 0 0 0 0 0 0 2.9591 3.8964 -0.1682 C 0 0 0 0 0 0 4.1010 4.6971 0.0278 C 0 0 0 0 0 0 5.2885 4.1224 0.5201 C 0 0 0 0 0 0 5.3343 2.7458 0.8136 C 0 0 0 0 0 0 4.1926 1.9443 0.6173 C 0 0 0 0 0 0 0.6033 2.2626 0.5452 N 0 0 0 0 0 0 -0.4874 1.6264 1.0365 C 0 0 0 0 0 0 -0.7889 -0.0045 1.0410 S 0 0 0 0 0 0 -1.3934 2.4854 1.5557 N 0 0 0 0 0 0 -1.2328 3.8968 1.6194 N 0 0 1 0 0 0 -1.6427 4.8556 0.2533 S 0 0 0 0 0 0 -1.7468 6.2363 0.7430 O 0 0 0 0 0 0 -0.7012 4.5045 -0.8188 O 0 0 0 0 0 0 -3.2797 4.2691 -0.1799 C 0 0 0 0 0 0 -3.4145 3.1270 -0.9892 C 0 0 0 0 0 0 -4.6980 2.6443 -1.3114 C 0 0 0 0 0 0 -5.8606 3.3015 -0.8334 C 0 0 0 0 0 0 -5.7000 4.4557 -0.0276 C 0 0 0 0 0 0 -4.4184 4.9404 0.2998 C 0 0 0 0 0 0 -7.2797 2.8044 -1.1659 C 0 0 0 0 0 0 -8.0457 3.9047 -1.9264 C 0 0 0 0 0 0 -7.2827 1.5361 -2.0468 C 0 0 0 0 0 0 -8.0274 2.4686 0.1396 C 0 0 0 0 0 0 2.3885 0.9412 -2.0439 H 0 0 0 0 0 0 0.6696 0.7425 -1.7367 H 0 0 0 0 0 0 1.3178 2.3389 -2.1005 H 0 0 0 0 0 0 2.0561 4.3456 -0.5579 H 0 0 0 0 0 0 4.0655 5.7519 -0.2034 H 0 0 0 0 0 0 6.1646 4.7366 0.6695 H 0 0 0 0 0 0 6.2458 2.3038 1.1890 H 0 0 0 0 0 0 4.2365 0.8890 0.8452 H 0 0 0 0 0 0 0.5979 3.2721 0.5864 H 0 0 0 0 0 0 -2.2572 2.1060 1.9203 H 0 0 0 0 0 0 -1.6644 4.2831 2.4574 H 0 0 0 0 0 0 -2.5304 2.6227 -1.3546 H 0 0 0 0 0 0 -4.7584 1.7631 -1.9316 H 0 0 0 0 0 0 -6.5652 4.9834 0.3461 H 0 0 0 0 0 0 -4.3062 5.8240 0.9114 H 0 0 0 0 0 0 -7.5296 4.1770 -2.8479 H 0 0 0 0 0 0 -9.0492 3.5762 -2.1989 H 0 0 0 0 0 0 -8.1580 4.8136 -1.3357 H 0 0 0 0 0 0 -6.7787 0.7021 -1.5567 H 0 0 0 0 0 0 -8.2996 1.2071 -2.2637 H 0 0 0 0 0 0 -6.7959 1.7100 -3.0073 H 0 0 0 0 0 0 -8.1404 3.3382 0.7866 H 0 0 0 0 0 0 -9.0302 2.0903 -0.0621 H 0 0 0 0 0 0 -7.4987 1.7036 0.7096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02851529 > 2_S_10_4_1_3 > -33.8463 > 5.83171e-05 > 1 > 2_S_10_4_1_3 > 14_S_15_13_38 > 2_S_10_4_1_3 > 14_S_15_13_38 > ZINC02851529-2794 $$$$ ZINC02851927 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.5730 -1.4972 -2.4147 C 0 0 0 0 0 0 0.7465 -0.7992 -1.0630 C 0 0 0 0 0 0 -0.2897 0.1525 -0.8936 O 0 0 0 0 0 0 -0.3308 0.8921 0.2318 C 0 0 0 0 0 0 0.4886 0.7839 1.1456 O 0 0 0 0 0 0 -1.4731 1.8522 0.2572 C 0 0 0 0 0 0 -2.4134 1.9267 -0.7987 C 0 0 0 0 0 0 -3.4793 2.8466 -0.7455 C 0 0 0 0 0 0 -3.6142 3.7187 0.3534 C 0 0 0 0 0 0 -2.6920 3.6344 1.4201 C 0 0 0 0 0 0 -1.6275 2.7138 1.3667 C 0 0 0 0 0 0 -4.7340 4.5910 0.3850 N 0 0 0 0 0 0 -4.7809 5.9134 0.7015 C 0 0 0 0 0 0 -3.5133 6.9435 0.9969 S 0 0 0 0 0 0 -6.0501 6.3750 0.7194 N 0 0 0 0 0 0 -7.2350 5.6143 0.6508 N 0 0 0 0 0 0 -8.3602 6.1613 0.1833 C 0 0 0 0 0 0 -8.3947 7.3004 -0.2797 O 0 0 0 0 0 0 -9.5696 5.3089 0.2721 C 0 0 0 0 0 0 -10.8842 5.5334 -0.0939 C 0 0 0 0 0 0 -11.6036 4.3362 0.2363 C 0 0 0 0 0 0 -12.9370 3.8751 0.1419 C 0 0 0 0 0 0 -13.2902 2.5816 0.5878 C 0 0 0 0 0 0 -12.3158 1.7216 1.1379 C 0 0 0 0 0 0 -10.9800 2.1556 1.2435 C 0 0 0 0 0 0 -10.6554 3.4453 0.7932 C 0 0 0 0 0 0 -9.4181 4.0479 0.8097 O 0 0 0 0 0 0 -11.4492 6.7788 -0.7127 C 0 0 0 0 0 0 -0.3865 -2.0117 -2.4700 H 0 0 0 0 0 0 0.6189 -0.7800 -3.2345 H 0 0 0 0 0 0 1.3586 -2.2362 -2.5725 H 0 0 0 0 0 0 1.7168 -0.3022 -1.0176 H 0 0 0 0 0 0 0.7137 -1.5306 -0.2540 H 0 0 0 0 0 0 -2.3277 1.2809 -1.6606 H 0 0 0 0 0 0 -4.1832 2.8848 -1.5640 H 0 0 0 0 0 0 -2.7904 4.2756 2.2844 H 0 0 0 0 0 0 -0.9246 2.6734 2.1873 H 0 0 0 0 0 0 -5.5787 4.2159 -0.0131 H 0 0 0 0 0 0 -6.2564 7.3633 0.8164 H 0 0 0 0 0 0 -7.1979 4.7385 1.1511 H 0 0 0 0 0 0 -13.6903 4.5249 -0.2768 H 0 0 0 0 0 0 -14.3161 2.2473 0.5075 H 0 0 0 0 0 0 -12.5953 0.7332 1.4774 H 0 0 0 0 0 0 -10.2182 1.5160 1.6614 H 0 0 0 0 0 0 -10.9635 7.0027 -1.6632 H 0 0 0 0 0 0 -12.5181 6.6857 -0.9049 H 0 0 0 0 0 0 -11.3070 7.6423 -0.0620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02851927 > 1.92968 > 0.000105247 > 1 > ZINC02851927-2795 $$$$ ZINC02852303 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2072 18.2355 -2.8749 C 0 0 0 0 0 0 0.3531 17.7640 -1.5302 C 0 0 0 0 0 0 0.0091 16.4036 -1.3339 O 0 0 0 0 0 0 0.3964 15.7787 -0.2054 C 0 0 0 0 0 0 1.0538 16.3243 0.6827 O 0 0 0 0 0 0 -0.0497 14.3560 -0.1431 C 0 0 0 0 0 0 0.2683 13.5803 0.9947 C 0 0 0 0 0 0 -0.1428 12.2361 1.0871 C 0 0 0 0 0 0 -0.8925 11.6483 0.0485 C 0 0 0 0 0 0 -1.1940 12.4101 -1.1025 C 0 0 0 0 0 0 -0.7840 13.7547 -1.1933 C 0 0 0 0 0 0 -1.2380 10.2758 0.1650 N 0 0 0 0 0 0 -2.4226 9.6624 -0.1018 C 0 0 0 0 0 0 -3.8766 10.3620 -0.4911 S 0 0 0 0 0 0 -2.3243 8.3218 0.0265 N 0 0 0 0 0 0 -1.1465 7.5601 0.1516 N 0 0 0 0 0 0 -1.2208 6.3271 0.6610 C 0 0 0 0 0 0 -2.2665 5.8688 1.1141 O 0 0 0 0 0 0 0.0416 5.5518 0.5658 C 0 0 0 0 0 0 1.3073 6.0611 0.7443 C 0 0 0 0 0 0 2.5713 4.8856 0.5723 S 0 0 0 0 0 0 1.3957 3.6099 0.2808 C 0 0 0 0 0 0 0.0533 4.1167 0.3191 C 0 0 0 0 0 0 -0.9761 3.1658 0.1023 C 0 0 0 0 0 0 -0.7084 1.8044 -0.1366 C 0 0 0 0 0 0 0.6188 1.3458 -0.1706 C 0 0 0 0 0 0 1.6729 2.2512 0.0394 C 0 0 0 0 0 0 0.2021 17.6489 -3.6976 H 0 0 0 0 0 0 -1.2931 18.1410 -2.9014 H 0 0 0 0 0 0 0.0418 19.2816 -3.0532 H 0 0 0 0 0 0 -0.0543 18.3699 -0.7193 H 0 0 0 0 0 0 1.4380 17.8782 -1.5129 H 0 0 0 0 0 0 0.8304 14.0188 1.8077 H 0 0 0 0 0 0 0.1115 11.6681 1.9700 H 0 0 0 0 0 0 -1.7450 11.9725 -1.9225 H 0 0 0 0 0 0 -1.0421 14.3148 -2.0805 H 0 0 0 0 0 0 -0.5649 9.7053 0.6479 H 0 0 0 0 0 0 -3.1393 7.7185 -0.0135 H 0 0 0 0 0 0 -0.3833 7.9132 -0.4044 H 0 0 0 0 0 0 1.5847 7.0771 0.9834 H 0 0 0 0 0 0 -2.0042 3.4963 0.1320 H 0 0 0 0 0 0 -1.5243 1.1122 -0.2920 H 0 0 0 0 0 0 0.8265 0.3001 -0.3534 H 0 0 0 0 0 0 2.6973 1.9100 0.0202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02852303 > -12.8873 > 8.59906e-05 > 1 > ZINC02852303-2796 $$$$ ZINC02852316 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4027 0.2286 -6.3420 C 0 0 0 0 0 0 0.9759 0.1079 -4.8936 C 0 0 0 0 0 0 1.8712 -0.4119 -3.9338 C 0 0 0 0 0 0 1.4722 -0.5299 -2.5873 C 0 0 0 0 0 0 0.1772 -0.1280 -2.2066 C 0 0 0 0 0 0 -0.7222 0.3881 -3.1588 C 0 0 0 0 0 0 -0.3217 0.5055 -4.5049 C 0 0 0 0 0 0 -0.3345 -0.2529 -0.4941 S 0 0 0 0 0 0 0.6809 -0.9777 0.2841 O 0 0 0 0 0 0 -1.7560 -0.6211 -0.4387 O 0 0 0 0 0 0 -0.2888 1.3787 0.0600 N 0 0 0 0 0 0 0.6813 2.2989 -0.0769 C 0 0 0 0 0 0 2.0443 1.9373 -0.1390 C 0 0 0 0 0 0 3.0372 2.9246 -0.2842 C 0 0 0 0 0 0 2.6825 4.2872 -0.3492 C 0 0 0 0 0 0 1.3170 4.6484 -0.3040 C 0 0 0 0 0 0 0.3253 3.6608 -0.1536 C 0 0 0 0 0 0 3.7160 5.2419 -0.5494 N 0 0 0 0 0 0 3.9354 6.4150 0.1018 C 0 0 0 0 0 0 3.0816 7.0012 1.4156 S 0 0 0 0 0 0 4.9964 7.0324 -0.4792 N 0 0 0 0 0 0 5.5781 8.3104 -0.0608 C 0 0 0 0 0 0 4.8594 9.5012 -0.7311 C 0 0 0 0 0 0 5.9131 10.2410 -1.5625 C 0 0 0 0 0 0 7.0147 9.2141 -1.8099 C 0 0 0 0 0 0 7.0416 8.3936 -0.5219 C 0 0 0 0 0 0 1.1408 -0.6781 -6.8880 H 0 0 0 0 0 0 0.9106 1.0738 -6.8244 H 0 0 0 0 0 0 2.4799 0.3779 -6.4215 H 0 0 0 0 0 0 2.8636 -0.7251 -4.2252 H 0 0 0 0 0 0 2.1489 -0.9283 -1.8453 H 0 0 0 0 0 0 -1.7128 0.6867 -2.8482 H 0 0 0 0 0 0 -1.0147 0.8982 -5.2354 H 0 0 0 0 0 0 -1.1997 1.7203 0.3180 H 0 0 0 0 0 0 2.3458 0.9034 -0.0604 H 0 0 0 0 0 0 4.0739 2.6248 -0.3256 H 0 0 0 0 0 0 1.0210 5.6850 -0.3773 H 0 0 0 0 0 0 -0.7103 3.9645 -0.1077 H 0 0 0 0 0 0 4.4292 4.9505 -1.1959 H 0 0 0 0 0 0 5.4212 6.6064 -1.2856 H 0 0 0 0 0 0 5.5499 8.4012 1.0267 H 0 0 0 0 0 0 4.0477 9.1605 -1.3761 H 0 0 0 0 0 0 4.4097 10.1610 0.0123 H 0 0 0 0 0 0 6.3148 11.0739 -0.9832 H 0 0 0 0 0 0 5.5051 10.6511 -2.4870 H 0 0 0 0 0 0 7.9767 9.6765 -2.0344 H 0 0 0 0 0 0 6.7451 8.5770 -2.6532 H 0 0 0 0 0 0 7.6191 8.9338 0.2304 H 0 0 0 0 0 0 7.5197 7.4213 -0.6483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02852316 > 1.06958 > 0.000105678 > 1 > ZINC02852316-2797 $$$$ ZINC02852485 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.9046 6.0651 -6.7481 C 0 0 0 0 0 0 -1.4326 6.4257 -6.8661 C 0 0 0 0 0 0 -1.0755 7.6895 -7.3825 C 0 0 0 0 0 0 0.2784 8.0522 -7.5034 C 0 0 0 0 0 0 1.2842 7.1509 -7.1130 C 0 0 0 0 0 0 0.9369 5.8884 -6.5972 C 0 0 0 0 0 0 -0.4235 5.5168 -6.4596 C 0 0 0 0 0 0 -0.8315 4.2473 -5.9636 N 0 0 0 0 0 0 -0.1670 3.3678 -5.1952 C 0 0 0 0 0 0 0.9784 3.5249 -4.7816 O 0 0 0 0 0 0 -0.9277 2.0994 -4.8192 C 0 0 0 0 0 0 -2.7252 2.3412 -4.6608 S 0 0 0 0 0 0 -3.0421 0.8407 -3.8076 C 0 0 0 0 0 0 -3.0560 -0.3481 -4.4057 N 0 0 0 0 0 0 -3.2962 -1.2551 -3.4012 N 0 0 0 0 0 0 -3.4126 -0.5411 -2.2747 C 0 0 0 0 0 0 -3.2470 0.7863 -2.4776 N 0 0 0 0 0 0 -3.2232 1.8807 -1.5175 C 0 0 0 0 0 0 -1.8222 2.1436 -1.0036 C 0 0 0 0 0 0 -1.1234 3.2622 -1.2493 C 0 0 0 0 0 0 -3.6376 -1.1805 -0.9799 C 0 0 0 0 0 0 -4.7670 -0.8229 -0.2107 C 0 0 0 0 0 0 -4.9845 -1.4048 1.0532 C 0 0 0 0 0 0 -4.0735 -2.3533 1.5547 C 0 0 0 0 0 0 -2.9544 -2.7280 0.7872 C 0 0 0 0 0 0 -2.7377 -2.1557 -0.4813 C 0 0 0 0 0 0 -1.6531 -2.5668 -1.2040 O 0 0 0 0 0 0 2.9437 7.5934 -7.2743 Cl 0 0 0 0 0 0 -3.1555 5.8116 -5.7174 H 0 0 0 0 0 0 -3.5437 6.8952 -7.0502 H 0 0 0 0 0 0 -3.1416 5.2127 -7.3853 H 0 0 0 0 0 0 -1.8376 8.3906 -7.6904 H 0 0 0 0 0 0 0.5488 9.0201 -7.8996 H 0 0 0 0 0 0 1.7360 5.2175 -6.3208 H 0 0 0 0 0 0 -1.7929 3.9936 -6.1352 H 0 0 0 0 0 0 -0.5330 1.7337 -3.8702 H 0 0 0 0 0 0 -0.7297 1.3263 -5.5620 H 0 0 0 0 0 0 -3.8740 1.6554 -0.6749 H 0 0 0 0 0 0 -3.6313 2.7764 -1.9873 H 0 0 0 0 0 0 -1.3743 1.3619 -0.4042 H 0 0 0 0 0 0 -0.1242 3.3915 -0.8574 H 0 0 0 0 0 0 -1.5308 4.0661 -1.8458 H 0 0 0 0 0 0 -5.4727 -0.0999 -0.5928 H 0 0 0 0 0 0 -5.8497 -1.1256 1.6378 H 0 0 0 0 0 0 -4.2357 -2.8022 2.5240 H 0 0 0 0 0 0 -2.2628 -3.4658 1.1681 H 0 0 0 0 0 0 -1.7512 -2.4040 -2.1354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC02852485 > 8.78331 > 8.53201e-05 > 1 > ZINC02852485-2798 $$$$ ZINC02852633 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -5.1617 0.0827 -1.2525 C 0 0 0 0 0 0 -4.0579 0.9270 -1.8799 C 0 0 0 0 0 0 -4.2535 1.4260 -2.9866 O 0 0 0 0 0 0 -2.7930 1.1026 -1.1086 C 0 0 0 0 0 0 -1.7838 1.9470 -1.6239 C 0 0 0 0 0 0 -0.5775 2.1375 -0.9225 C 0 0 0 0 0 0 -0.3657 1.4926 0.3159 C 0 0 0 0 0 0 -1.3571 0.6285 0.8223 C 0 0 0 0 0 0 -2.5651 0.4405 0.1216 C 0 0 0 0 0 0 0.8542 1.6112 1.0320 N 0 0 0 0 0 0 1.5456 2.7355 1.3617 C 0 0 0 0 0 0 1.0873 4.3175 1.1538 S 0 0 0 0 0 0 2.7192 2.4376 1.9608 N 0 0 0 0 0 0 3.3222 1.1684 2.0687 N 0 0 0 0 0 0 4.1646 0.9061 3.0727 C 0 0 0 0 0 0 4.3883 1.7161 3.9697 O 0 0 0 0 0 0 4.8631 -0.4557 3.0601 C 0 0 0 0 0 0 4.4038 -1.2170 1.9435 O 0 0 0 0 0 0 4.9215 -2.4803 1.7626 C 0 0 0 0 0 0 5.8750 -3.0837 2.6169 C 0 0 0 0 0 0 6.3501 -4.3836 2.3549 C 0 0 0 0 0 0 5.8883 -5.1168 1.2352 C 0 0 0 0 0 0 4.9360 -4.5051 0.3880 C 0 0 0 0 0 0 4.4607 -3.2064 0.6491 C 0 0 0 0 0 0 6.3851 -6.5388 0.9167 C 0 0 0 0 0 0 7.0517 -6.5522 -0.4731 C 0 0 0 0 0 0 7.4199 -7.0579 1.9385 C 0 0 0 0 0 0 5.1919 -7.5145 0.9215 C 0 0 0 0 0 0 -4.8294 -0.9477 -1.1318 H 0 0 0 0 0 0 -5.4415 0.4859 -0.2798 H 0 0 0 0 0 0 -6.0441 0.0867 -1.8922 H 0 0 0 0 0 0 -1.9319 2.4586 -2.5652 H 0 0 0 0 0 0 0.1796 2.7847 -1.3419 H 0 0 0 0 0 0 -1.2047 0.1140 1.7600 H 0 0 0 0 0 0 -3.3065 -0.2193 0.5469 H 0 0 0 0 0 0 1.1786 0.7667 1.4731 H 0 0 0 0 0 0 3.3006 3.1540 2.3818 H 0 0 0 0 0 0 3.2082 0.5835 1.2528 H 0 0 0 0 0 0 5.9403 -0.2935 3.0011 H 0 0 0 0 0 0 4.6387 -0.9688 3.9965 H 0 0 0 0 0 0 6.2632 -2.5732 3.4848 H 0 0 0 0 0 0 7.0763 -4.7960 3.0376 H 0 0 0 0 0 0 4.5593 -5.0304 -0.4767 H 0 0 0 0 0 0 3.7340 -2.7640 -0.0159 H 0 0 0 0 0 0 7.8896 -5.8552 -0.5130 H 0 0 0 0 0 0 7.4369 -7.5417 -0.7214 H 0 0 0 0 0 0 6.3580 -6.2723 -1.2657 H 0 0 0 0 0 0 7.0043 -7.1036 2.9459 H 0 0 0 0 0 0 7.7529 -8.0656 1.6876 H 0 0 0 0 0 0 8.3102 -6.4283 1.9664 H 0 0 0 0 0 0 4.4487 -7.2604 0.1659 H 0 0 0 0 0 0 5.5123 -8.5376 0.7218 H 0 0 0 0 0 0 4.6871 -7.5123 1.8883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02852633 > -6.6234 > 0.000110915 > 1 > ZINC02852633-2799 $$$$ ZINC02852683 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.3746 5.4435 -2.8714 C 0 0 0 0 0 0 -1.2368 4.1885 -2.7008 C 0 0 0 0 0 0 -0.8282 3.3628 -1.4740 C 0 0 0 0 0 0 -1.6758 2.1781 -1.3556 N 0 0 1 0 0 0 -1.3102 0.9927 -0.1714 S 0 0 0 0 0 0 -2.2812 -0.0938 -0.3560 O 0 0 0 0 0 0 0.1374 0.7453 -0.2306 O 0 0 0 0 0 0 -1.6981 1.8389 1.3593 C 0 0 0 0 0 0 -0.6717 2.4542 2.0999 C 0 0 0 0 0 0 -0.9803 3.1304 3.2977 C 0 0 0 0 0 0 -2.3205 3.1918 3.7590 C 0 0 0 0 0 0 -3.3359 2.5667 3.0049 C 0 0 0 0 0 0 -3.0306 1.8898 1.8075 C 0 0 0 0 0 0 -2.7133 3.8291 4.9134 O 0 0 0 0 0 0 -1.7141 4.4597 5.7157 C 0 0 0 0 0 0 -2.3694 5.0945 6.9451 C 0 0 0 0 0 0 -1.6786 5.7329 7.7355 O 0 0 0 0 0 0 -3.6915 4.8987 7.0639 N 0 0 0 0 0 0 -4.6172 5.3365 8.0487 C 0 0 0 0 0 0 -4.2576 6.0407 9.2242 C 0 0 0 0 0 0 -5.2469 6.4313 10.1480 C 0 0 0 0 0 0 -6.5995 6.1229 9.9104 C 0 0 0 0 0 0 -6.9628 5.4208 8.7459 C 0 0 0 0 0 0 -5.9772 5.0287 7.8202 C 0 0 0 0 0 0 -6.4960 4.0769 6.2508 Br 0 0 0 0 0 0 -0.6815 6.0089 -3.7518 H 0 0 0 0 0 0 -0.4588 6.1031 -2.0073 H 0 0 0 0 0 0 0.6775 5.1846 -2.9952 H 0 0 0 0 0 0 -1.1550 3.5739 -3.5989 H 0 0 0 0 0 0 -2.2840 4.4829 -2.6215 H 0 0 0 0 0 0 -0.9087 3.9587 -0.5640 H 0 0 0 0 0 0 0.2131 3.0465 -1.5612 H 0 0 0 0 0 0 -2.6770 2.3533 -1.4038 H 0 0 0 0 0 0 0.3474 2.4014 1.7444 H 0 0 0 0 0 0 -0.1696 3.5902 3.8424 H 0 0 0 0 0 0 -4.3590 2.6039 3.3514 H 0 0 0 0 0 0 -3.8073 1.4043 1.2346 H 0 0 0 0 0 0 -0.9738 3.7328 6.0534 H 0 0 0 0 0 0 -1.2029 5.2415 5.1520 H 0 0 0 0 0 0 -4.0888 4.3624 6.3026 H 0 0 0 0 0 0 -3.2315 6.2924 9.4445 H 0 0 0 0 0 0 -4.9634 6.9687 11.0420 H 0 0 0 0 0 0 -7.3567 6.4233 10.6206 H 0 0 0 0 0 0 -7.9991 5.1803 8.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC02852683 > -12.0013 > 8.65068e-05 > 1 > 4_S_5_3_33 > 4_S_5_3_33 > ZINC02852683-2800 $$$$ ZINC02852725 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.3310 -5.5386 -0.4305 C 0 0 0 0 0 0 4.2405 -4.6331 -0.3964 O 0 0 0 0 0 0 4.6480 -3.2982 -0.1520 C 0 0 0 0 0 0 3.3992 -2.4109 -0.1411 C 0 0 0 0 0 0 3.7314 -0.9369 0.1250 C 0 0 0 0 0 0 2.5186 -0.1221 0.1274 N 0 0 0 0 0 0 2.4931 1.2109 0.3803 C 0 0 0 0 0 0 3.8002 2.1807 0.6980 S 0 0 0 0 0 0 1.2402 1.7129 0.3471 N 0 0 0 0 0 0 0.0338 0.9938 0.2439 N 0 0 0 0 0 0 -1.0462 1.5945 -0.2648 C 0 0 0 0 0 0 -1.0193 2.7423 -0.7052 O 0 0 0 0 0 0 -2.3274 0.8169 -0.1744 C 0 0 0 0 0 0 -2.3441 -0.5903 -0.3088 C 0 0 0 0 0 0 -3.5602 -1.2978 -0.2329 C 0 0 0 0 0 0 -4.7846 -0.6225 -0.0335 C 0 0 0 0 0 0 -4.7613 0.7849 0.0825 C 0 0 0 0 0 0 -3.5490 1.4982 0.0081 C 0 0 0 0 0 0 -6.0558 -1.3675 0.0431 C 0 0 0 0 0 0 -7.2165 -0.8878 -0.6054 C 0 0 0 0 0 0 -8.4314 -1.5972 -0.5350 C 0 0 0 0 0 0 -8.5024 -2.8012 0.1894 C 0 0 0 0 0 0 -7.3561 -3.2919 0.8409 C 0 0 0 0 0 0 -6.1435 -2.5789 0.7662 C 0 0 0 0 0 0 4.9641 -6.5474 -0.6205 H 0 0 0 0 0 0 6.0336 -5.2821 -1.2246 H 0 0 0 0 0 0 5.8659 -5.5496 0.5202 H 0 0 0 0 0 0 5.3398 -2.9667 -0.9284 H 0 0 0 0 0 0 5.1668 -3.2323 0.8059 H 0 0 0 0 0 0 2.7111 -2.7786 0.6210 H 0 0 0 0 0 0 2.8880 -2.5086 -1.0996 H 0 0 0 0 0 0 4.4160 -0.5639 -0.6390 H 0 0 0 0 0 0 4.2391 -0.8379 1.0863 H 0 0 0 0 0 0 1.6624 -0.5641 -0.1616 H 0 0 0 0 0 0 1.0621 2.7106 0.3989 H 0 0 0 0 0 0 0.0236 0.1430 0.7836 H 0 0 0 0 0 0 -1.4328 -1.1415 -0.4871 H 0 0 0 0 0 0 -3.5546 -2.3723 -0.3472 H 0 0 0 0 0 0 -5.6824 1.3285 0.2359 H 0 0 0 0 0 0 -3.5576 2.5764 0.0937 H 0 0 0 0 0 0 -7.1762 0.0304 -1.1733 H 0 0 0 0 0 0 -9.3082 -1.2172 -1.0392 H 0 0 0 0 0 0 -9.4336 -3.3466 0.2450 H 0 0 0 0 0 0 -7.4065 -4.2147 1.4005 H 0 0 0 0 0 0 -5.2751 -2.9643 1.2798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02852725 > -11.1591 > 6.51325e-05 > 1 > ZINC02852725-2801 $$$$ ZINC02852839 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.0054 5.3359 2.0372 C 0 0 0 0 0 0 -0.0007 3.8096 2.1372 C 0 0 0 0 0 0 0.8634 3.2934 1.1357 O 0 0 0 0 0 0 1.0400 1.9292 1.0617 C 0 0 0 0 0 0 1.9468 1.4564 0.0933 C 0 0 0 0 0 0 2.1919 0.0784 -0.0556 C 0 0 0 0 0 0 1.5378 -0.8527 0.7802 C 0 0 0 0 0 0 0.6111 -0.3896 1.7355 C 0 0 0 0 0 0 0.3686 0.9901 1.8834 C 0 0 0 0 0 0 1.7093 -2.2540 0.6298 N 0 0 0 0 0 0 2.8641 -2.9719 0.5768 C 0 0 0 0 0 0 4.4219 -2.4165 0.7150 S 0 0 0 0 0 0 2.6294 -4.2931 0.4182 N 0 0 0 0 0 0 1.3810 -4.9457 0.3557 N 0 0 0 0 0 0 1.2098 -5.9473 -0.5130 C 0 0 0 0 0 0 2.0596 -6.2736 -1.3369 O 0 0 0 0 0 0 -0.0903 -6.6851 -0.3976 C 0 0 0 0 0 0 -1.3045 -5.9582 -0.4158 C 0 0 0 0 0 0 -2.5415 -6.6292 -0.3803 C 0 0 0 0 0 0 -2.5768 -8.0342 -0.3359 C 0 0 0 0 0 0 -1.3741 -8.7655 -0.3174 C 0 0 0 0 0 0 -0.1248 -8.1055 -0.3378 C 0 0 0 0 0 0 1.1045 -8.9158 -0.2584 N 0 3 0 0 0 0 1.1956 -9.8807 -1.0088 O 0 0 0 0 0 0 1.9250 -8.6280 0.6082 O 0 5 0 0 0 0 1.0102 5.7316 2.1871 H 0 0 0 0 0 0 -0.3402 5.6636 1.0566 H 0 0 0 0 0 0 -0.6463 5.7802 2.7894 H 0 0 0 0 0 0 -1.0159 3.4369 1.9931 H 0 0 0 0 0 0 0.3397 3.5056 3.1284 H 0 0 0 0 0 0 2.4613 2.1612 -0.5433 H 0 0 0 0 0 0 2.8867 -0.2547 -0.8132 H 0 0 0 0 0 0 0.0881 -1.0864 2.3732 H 0 0 0 0 0 0 -0.3388 1.3035 2.6353 H 0 0 0 0 0 0 0.8583 -2.7860 0.5938 H 0 0 0 0 0 0 3.3886 -4.9416 0.2369 H 0 0 0 0 0 0 0.7921 -4.7646 1.1535 H 0 0 0 0 0 0 -1.2958 -4.8798 -0.4887 H 0 0 0 0 0 0 -3.4654 -6.0678 -0.4048 H 0 0 0 0 0 0 -3.5252 -8.5527 -0.3182 H 0 0 0 0 0 0 -1.4024 -9.8455 -0.2771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02852839 > -10.7646 > 7.71416e-05 > 1 > ZINC02852839-2802 $$$$ ZINC02852924 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.8560 -3.8154 1.2677 C 0 0 0 0 0 0 9.6713 -3.5303 0.3674 C 0 0 0 0 0 0 9.6753 -3.9671 -0.9705 C 0 0 0 0 0 0 8.5749 -3.6976 -1.8051 C 0 0 0 0 0 0 7.4537 -2.9853 -1.3111 C 0 0 0 0 0 0 7.4520 -2.5470 0.0327 C 0 0 0 0 0 0 8.5627 -2.8196 0.8673 C 0 0 0 0 0 0 6.2934 -1.8391 0.4481 N 0 0 0 0 0 0 5.9529 -1.3181 1.6382 C 0 0 0 0 0 0 6.6482 -1.3706 2.6493 O 0 0 0 0 0 0 4.5982 -0.6119 1.7136 C 0 0 0 0 0 0 3.5962 -0.6899 0.1863 S 0 0 0 0 0 0 2.1920 0.2096 0.7375 C 0 0 0 0 0 0 1.1370 0.3946 -0.0590 N 0 0 0 0 0 0 1.0231 0.0669 -1.0010 H 0 0 0 0 0 0 0.2804 1.1105 0.6871 C 0 0 0 0 0 0 0.7859 1.3607 1.9018 N 0 0 0 0 0 0 2.0354 0.7718 1.9344 N 0 0 0 0 0 0 -1.0394 1.5645 0.2391 C 0 0 0 0 0 0 -1.5125 1.2529 -1.0576 C 0 0 0 0 0 0 -2.7830 1.6943 -1.4794 C 0 0 0 0 0 0 -3.5927 2.4504 -0.6115 C 0 0 0 0 0 0 -3.1317 2.7656 0.6798 C 0 0 0 0 0 0 -1.8618 2.3248 1.1025 C 0 0 0 0 0 0 -5.1461 2.9885 -1.1311 Cl 0 0 0 0 0 0 6.3393 -2.6833 -2.0703 O 0 0 0 0 0 0 6.3124 -3.1131 -3.4234 C 0 0 0 0 0 0 11.5400 -2.9665 1.2689 H 0 0 0 0 0 0 10.5284 -3.9928 2.2926 H 0 0 0 0 0 0 11.4020 -4.6975 0.9324 H 0 0 0 0 0 0 10.5227 -4.5101 -1.3636 H 0 0 0 0 0 0 8.6182 -4.0497 -2.8236 H 0 0 0 0 0 0 8.5875 -2.4919 1.8949 H 0 0 0 0 0 0 5.6027 -1.7191 -0.2806 H 0 0 0 0 0 0 4.7754 0.4323 1.9734 H 0 0 0 0 0 0 4.0318 -1.0519 2.5352 H 0 0 0 0 0 0 -0.9117 0.6746 -1.7421 H 0 0 0 0 0 0 -3.1408 1.4543 -2.4701 H 0 0 0 0 0 0 -3.7527 3.3459 1.3467 H 0 0 0 0 0 0 -1.5200 2.5742 2.0975 H 0 0 0 0 0 0 5.3739 -2.8009 -3.8812 H 0 0 0 0 0 0 7.1240 -2.6669 -3.9998 H 0 0 0 0 0 0 6.3694 -4.1999 -3.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02852924 > -25.0986 > 0.000228807 > 1 > ZINC02852924-2803 $$$$ ZINC02852973 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4920 -1.1716 4.2264 C 0 0 0 0 0 0 6.3032 -1.2643 3.0798 C 0 0 0 0 0 0 5.7316 -1.1418 1.7987 C 0 0 0 0 0 0 4.3441 -0.9196 1.6541 C 0 0 0 0 0 0 3.5349 -0.8402 2.8074 C 0 0 0 0 0 0 4.1067 -0.9623 4.0890 C 0 0 0 0 0 0 3.7674 -0.7936 0.4458 N 0 0 0 0 0 0 4.4411 -0.2475 -1.0441 S 0 0 0 0 0 0 5.4307 -1.2602 -1.4389 O 0 0 0 0 0 0 3.2734 0.0597 -1.8815 O 0 0 0 0 0 0 5.2646 1.2804 -0.5971 C 0 0 0 0 0 0 4.4908 2.4235 -0.3208 C 0 0 0 0 0 0 5.1259 3.6243 0.0548 C 0 0 0 0 0 0 6.5341 3.6861 0.1376 C 0 0 0 0 0 0 7.3024 2.5259 -0.1217 C 0 0 0 0 0 0 6.6684 1.3257 -0.4996 C 0 0 0 0 0 0 7.1319 4.8993 0.5746 N 0 0 0 0 0 0 8.1393 5.6112 -0.0065 C 0 0 0 0 0 0 8.7985 5.2581 -1.5082 S 0 0 0 0 0 0 8.4594 6.6310 0.8420 N 0 0 0 0 0 0 9.3549 7.6394 0.7481 C 0 0 0 0 0 0 10.0988 7.8709 -0.2026 O 0 0 0 0 0 0 9.3661 8.5091 1.9660 C 0 0 0 0 0 0 9.6292 9.9890 1.7685 C 0 0 0 0 0 0 10.6922 9.1136 2.3838 C 0 0 0 0 0 0 5.9307 -1.2706 5.2093 H 0 0 0 0 0 0 7.3647 -1.4389 3.1802 H 0 0 0 0 0 0 6.3704 -1.2390 0.9333 H 0 0 0 0 0 0 2.4698 -0.6809 2.7221 H 0 0 0 0 0 0 3.4809 -0.8990 4.9673 H 0 0 0 0 0 0 2.7637 -0.8559 0.4139 H 0 0 0 0 0 0 3.4150 2.3678 -0.4010 H 0 0 0 0 0 0 4.5241 4.4971 0.2626 H 0 0 0 0 0 0 8.3803 2.5522 -0.0433 H 0 0 0 0 0 0 7.2509 0.4414 -0.7138 H 0 0 0 0 0 0 6.6730 5.3159 1.3669 H 0 0 0 0 0 0 7.9640 6.6473 1.7134 H 0 0 0 0 0 0 8.6819 8.2411 2.7689 H 0 0 0 0 0 0 9.8072 10.3521 0.7568 H 0 0 0 0 0 0 9.0949 10.6800 2.4170 H 0 0 0 0 0 0 10.8811 9.2087 3.4509 H 0 0 0 0 0 0 11.5722 8.8985 1.7784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02852973 > -0.135426 > 0.000100133 > 1 > ZINC02852973-2804 $$$$ ZINC02852993 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.3456 -3.6756 -2.2662 C 0 0 0 0 0 0 -3.3616 -2.6081 -1.8262 C 0 0 0 0 0 0 -1.9883 -2.9144 -1.7284 C 0 0 0 0 0 0 -1.0681 -1.9293 -1.3196 C 0 0 0 0 0 0 -1.5123 -0.6216 -1.0130 C 0 0 0 0 0 0 -2.8899 -0.3265 -1.0955 C 0 0 0 0 0 0 -3.8112 -1.3083 -1.5039 C 0 0 0 0 0 0 -5.6590 -0.8586 -1.6143 Br 0 0 0 0 0 0 -0.5541 0.4404 -0.5603 C 0 0 0 0 0 0 -0.9094 1.2887 0.2542 O 0 0 0 0 0 0 0.6404 0.4098 -1.1762 N 0 0 0 0 0 0 1.7854 1.2335 -0.9939 C 0 0 0 0 0 0 2.8401 1.0756 -1.9213 C 0 0 0 0 0 0 4.0160 1.8432 -1.8069 C 0 0 0 0 0 0 4.1417 2.7748 -0.7600 C 0 0 0 0 0 0 3.1033 2.9408 0.1744 C 0 0 0 0 0 0 1.9287 2.1707 0.0613 C 0 0 0 0 0 0 5.6492 3.7285 -0.5876 S 0 0 0 0 0 0 6.6699 3.1884 -1.4973 O 0 0 0 0 0 0 5.2734 5.1477 -0.6282 O 0 0 0 0 0 0 6.1401 3.4103 1.0398 N 0 0 2 0 0 0 6.8399 2.2035 1.5176 C 0 0 0 0 0 0 8.3230 2.2819 1.1125 C 0 0 0 0 0 0 6.7354 2.1948 3.0526 C 0 0 0 0 0 0 6.1920 0.9208 0.9634 C 0 0 0 0 0 0 -4.8706 -3.3581 -3.1677 H 0 0 0 0 0 0 -3.8458 -4.6203 -2.4804 H 0 0 0 0 0 0 -5.0849 -3.8533 -1.4845 H 0 0 0 0 0 0 -1.6357 -3.9097 -1.9590 H 0 0 0 0 0 0 -0.0245 -2.1950 -1.2291 H 0 0 0 0 0 0 -3.2461 0.6629 -0.8443 H 0 0 0 0 0 0 0.7105 -0.2943 -1.8922 H 0 0 0 0 0 0 2.7594 0.3670 -2.7330 H 0 0 0 0 0 0 4.8243 1.7234 -2.5140 H 0 0 0 0 0 0 3.2124 3.6608 0.9715 H 0 0 0 0 0 0 1.1563 2.3211 0.8005 H 0 0 0 0 0 0 5.5876 3.9200 1.7257 H 0 0 0 0 0 0 8.7856 3.2038 1.4670 H 0 0 0 0 0 0 8.8925 1.4495 1.5271 H 0 0 0 0 0 0 8.4546 2.2493 0.0311 H 0 0 0 0 0 0 5.6982 2.1467 3.3867 H 0 0 0 0 0 0 7.2528 1.3345 3.4797 H 0 0 0 0 0 0 7.1832 3.0887 3.4898 H 0 0 0 0 0 0 6.2893 0.8531 -0.1204 H 0 0 0 0 0 0 6.6718 0.0322 1.3754 H 0 0 0 0 0 0 5.1323 0.8597 1.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02852993 > -7.08718 > 8.75066e-05 > 1 > 21_S_18_22_37 > 21_S_18_22_37 > ZINC02852993-2805 $$$$ ZINC02853216 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.6165 2.8761 -2.4301 C 0 0 0 0 0 0 2.8249 2.6315 -2.2857 S 0 0 0 0 0 0 2.4015 2.5879 -0.5682 C 0 0 0 0 0 0 3.3659 2.8071 0.4367 C 0 0 0 0 0 0 2.9854 2.7687 1.7913 C 0 0 0 0 0 0 1.6478 2.5096 2.1477 C 0 0 0 0 0 0 0.6736 2.2799 1.1458 C 0 0 0 0 0 0 1.0640 2.3296 -0.2099 C 0 0 0 0 0 0 -0.6995 2.0243 1.4162 N 0 0 0 0 0 0 -1.3131 1.6953 2.5668 C 0 0 0 0 0 0 -0.7430 1.5507 3.6447 O 0 0 0 0 0 0 -2.8263 1.4850 2.4983 C 0 0 0 0 0 0 -3.5326 1.5248 0.8121 S 0 0 0 0 0 0 -5.2273 1.2235 1.2046 C 0 0 0 0 0 0 -5.6980 1.0987 2.4458 N 0 0 0 0 0 0 -7.0418 0.8539 2.3088 N 0 0 0 0 0 0 -7.2865 0.8591 0.9937 C 0 0 0 0 0 0 -6.1742 1.0797 0.2545 N 0 0 0 0 0 0 -6.0314 1.1080 -1.1956 C 0 0 0 0 0 0 -6.0661 -0.2832 -1.7946 C 0 0 0 0 0 0 -7.0412 -0.7376 -2.5961 C 0 0 0 0 0 0 -8.6227 0.5984 0.4599 C 0 0 0 0 0 0 -9.2401 1.5538 -0.3776 C 0 0 0 0 0 0 -10.5104 1.3045 -0.9323 C 0 0 0 0 0 0 -11.1749 0.0969 -0.6479 C 0 0 0 0 0 0 -10.5753 -0.8525 0.2009 C 0 0 0 0 0 0 -9.3090 -0.6041 0.7650 C 0 0 0 0 0 0 -8.7764 -1.5418 1.6047 O 0 0 0 0 0 0 4.9075 2.8806 -3.4806 H 0 0 0 0 0 0 4.9117 3.8291 -1.9909 H 0 0 0 0 0 0 5.1557 2.0714 -1.9299 H 0 0 0 0 0 0 4.3961 3.0089 0.1902 H 0 0 0 0 0 0 3.7208 2.9407 2.5636 H 0 0 0 0 0 0 1.3956 2.4992 3.1975 H 0 0 0 0 0 0 0.3394 2.1645 -0.9936 H 0 0 0 0 0 0 -1.3237 2.0472 0.6225 H 0 0 0 0 0 0 -3.0563 0.5242 2.9604 H 0 0 0 0 0 0 -3.3025 2.2540 3.1075 H 0 0 0 0 0 0 -6.8197 1.7257 -1.6228 H 0 0 0 0 0 0 -5.0931 1.5892 -1.4700 H 0 0 0 0 0 0 -5.2421 -0.9368 -1.5424 H 0 0 0 0 0 0 -7.8850 -0.1192 -2.8677 H 0 0 0 0 0 0 -7.0119 -1.7428 -2.9919 H 0 0 0 0 0 0 -8.7396 2.4859 -0.5937 H 0 0 0 0 0 0 -10.9763 2.0393 -1.5736 H 0 0 0 0 0 0 -12.1496 -0.0993 -1.0709 H 0 0 0 0 0 0 -11.0925 -1.7733 0.4295 H 0 0 0 0 0 0 -8.0967 -1.1850 2.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 M END > ZINC02853216 > 12.2437 > 6.39909e-05 > 1 > ZINC02853216-2806 $$$$ ZINC02853402 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2914 16.3880 -1.5271 C 0 0 0 0 0 0 0.6768 15.5784 -0.4268 O 0 0 0 0 0 0 0.2108 14.2813 -0.3693 C 0 0 0 0 0 0 -0.5674 13.6830 -1.3909 C 0 0 0 0 0 0 -1.0080 12.3535 -1.2695 C 0 0 0 0 0 0 -0.6915 11.6039 -0.1177 C 0 0 0 0 0 0 0.0990 12.1879 0.8920 C 0 0 0 0 0 0 0.5468 13.5285 0.7797 C 0 0 0 0 0 0 1.3139 14.1589 1.7382 O 0 0 0 0 0 0 1.5421 13.4937 2.9709 C 0 0 0 0 0 0 -1.0662 10.2404 0.0222 N 0 0 0 0 0 0 -2.2830 9.6643 -0.1719 C 0 0 0 0 0 0 -3.7308 10.4114 -0.4882 S 0 0 0 0 0 0 -2.2223 8.3223 -0.0358 N 0 0 0 0 0 0 -1.0650 7.5235 0.0460 N 0 0 0 0 0 0 -1.1356 6.3337 0.6503 C 0 0 0 0 0 0 -2.1514 5.9517 1.2251 O 0 0 0 0 0 0 0.0863 5.5031 0.5044 C 0 0 0 0 0 0 1.3796 5.9726 0.5279 C 0 0 0 0 0 0 2.5821 4.7371 0.3377 S 0 0 0 0 0 0 1.3427 3.4918 0.2542 C 0 0 0 0 0 0 0.0272 4.0540 0.3718 C 0 0 0 0 0 0 -1.0490 3.1318 0.3236 C 0 0 0 0 0 0 -0.8501 1.7465 0.1703 C 0 0 0 0 0 0 0.4523 1.2333 0.0545 C 0 0 0 0 0 0 1.5509 2.1086 0.0974 C 0 0 0 0 0 0 0.6733 15.9898 -2.4679 H 0 0 0 0 0 0 -0.7931 16.4885 -1.5886 H 0 0 0 0 0 0 0.7076 17.3872 -1.4000 H 0 0 0 0 0 0 -0.8400 14.2228 -2.2839 H 0 0 0 0 0 0 -1.5925 11.9172 -2.0668 H 0 0 0 0 0 0 0.3471 11.5947 1.7574 H 0 0 0 0 0 0 2.1404 12.5925 2.8321 H 0 0 0 0 0 0 2.0947 14.1554 3.6378 H 0 0 0 0 0 0 0.6047 13.2356 3.4658 H 0 0 0 0 0 0 -0.3830 9.6481 0.4635 H 0 0 0 0 0 0 -3.0586 7.7483 -0.0150 H 0 0 0 0 0 0 -0.3410 7.8057 -0.5965 H 0 0 0 0 0 0 1.7126 6.9914 0.6592 H 0 0 0 0 0 0 -2.0584 3.5046 0.4186 H 0 0 0 0 0 0 -1.6995 1.0780 0.1435 H 0 0 0 0 0 0 0.6071 0.1692 -0.0627 H 0 0 0 0 0 0 2.5571 1.7256 0.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02853402 > -6.11971 > 0.00013367 > 1 > ZINC02853402-2807 $$$$ ZINC02853482 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.9454 -3.7125 -1.3613 C 0 0 0 0 0 0 1.5203 -3.2939 -0.9849 C 0 0 0 0 0 0 1.3750 -1.7867 -0.9018 C 0 0 0 0 0 0 1.0124 -1.0446 -2.0429 C 0 0 0 0 0 0 0.8798 0.3557 -1.9685 C 0 0 0 0 0 0 1.1107 1.0353 -0.7460 C 0 0 0 0 0 0 1.4741 0.2820 0.3884 C 0 0 0 0 0 0 1.6072 -1.1176 0.3156 C 0 0 0 0 0 0 1.0143 2.4002 -0.5720 O 0 0 0 0 0 0 0.6287 3.2367 -1.6677 C 0 0 1 0 0 0 1.1372 2.9400 -2.5852 H 0 0 0 0 0 0 -0.8996 3.1969 -1.8553 C 0 0 0 0 0 0 1.1112 4.6673 -1.3803 C 0 0 0 0 0 0 0.7534 5.6100 -2.0846 O 0 0 0 0 0 0 1.9271 4.8322 -0.3349 N 0 0 0 0 0 0 2.3115 6.1276 0.0652 N 0 0 0 0 0 0 3.4210 6.4749 0.7529 C 0 0 0 0 0 0 3.6192 8.0277 1.3053 S 0 0 0 0 0 0 4.2862 5.4314 0.8683 N 0 0 0 0 0 0 5.5150 5.3753 1.5774 C 0 0 0 0 0 0 6.6432 4.8456 0.9194 C 0 0 0 0 0 0 7.8709 4.7371 1.5985 C 0 0 0 0 0 0 7.9707 5.1413 2.9440 C 0 0 0 0 0 0 6.8421 5.6502 3.6282 C 0 0 0 0 0 0 5.6143 5.7550 2.9352 C 0 0 0 0 0 0 6.9412 6.0561 5.0443 N 0 3 0 0 0 0 5.9151 6.3946 5.6251 O 0 0 0 0 0 0 8.0449 6.0200 5.5795 O 0 5 0 0 0 0 3.6668 -3.3577 -0.6246 H 0 0 0 0 0 0 3.0314 -4.7978 -1.4164 H 0 0 0 0 0 0 3.2314 -3.3055 -2.3316 H 0 0 0 0 0 0 1.2430 -3.7363 -0.0271 H 0 0 0 0 0 0 0.8119 -3.6846 -1.7167 H 0 0 0 0 0 0 0.8342 -1.5478 -2.9823 H 0 0 0 0 0 0 0.5949 0.8776 -2.8682 H 0 0 0 0 0 0 1.6514 0.7825 1.3287 H 0 0 0 0 0 0 1.8881 -1.6746 1.1978 H 0 0 0 0 0 0 -1.2101 3.8299 -2.6876 H 0 0 0 0 0 0 -1.2577 2.1893 -2.0610 H 0 0 0 0 0 0 -1.4132 3.5513 -0.9612 H 0 0 0 0 0 0 2.1139 4.1121 0.3486 H 0 0 0 0 0 0 1.6195 6.8142 -0.2154 H 0 0 0 0 0 0 4.1036 4.6561 0.2519 H 0 0 0 0 0 0 6.5804 4.5355 -0.1140 H 0 0 0 0 0 0 8.7386 4.3455 1.0871 H 0 0 0 0 0 0 8.9188 5.0549 3.4559 H 0 0 0 0 0 0 4.7455 6.1377 3.4520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02853482 > 10_S_9_13_12_11 > -6.6232 > 0.000142989 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC02853482-2808 $$$$ ZINC02853483 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 5.3709 -0.6146 5.6469 C 0 0 0 0 0 0 6.0353 0.4617 4.7820 C 0 0 0 0 0 0 5.3003 0.6703 3.4721 C 0 0 0 0 0 0 4.2628 1.6187 3.3837 C 0 0 0 0 0 0 3.5808 1.8072 2.1666 C 0 0 0 0 0 0 3.9185 1.0565 1.0226 C 0 0 0 0 0 0 4.9629 0.1028 1.1190 C 0 0 0 0 0 0 5.6463 -0.0871 2.3358 C 0 0 0 0 0 0 3.1854 1.3108 -0.1178 O 0 0 0 0 0 0 3.4900 0.6197 -1.3341 C 0 0 2 0 0 0 3.6646 -0.4403 -1.1499 H 0 0 0 0 0 0 4.7117 1.2615 -2.0185 C 0 0 0 0 0 0 2.2540 0.6745 -2.2459 C 0 0 0 0 0 0 2.3217 0.3340 -3.4257 O 0 0 0 0 0 0 1.1175 1.1125 -1.6956 N 0 0 0 0 0 0 -0.0314 1.2990 -2.4916 N 0 0 0 0 0 0 -1.3181 1.0752 -2.1450 C 0 0 0 0 0 0 -2.5475 1.4855 -3.1823 S 0 0 0 0 0 0 -1.4205 0.5309 -0.9020 N 0 0 0 0 0 0 -2.5931 0.1646 -0.1904 C 0 0 0 0 0 0 -2.7400 0.6181 1.1359 C 0 0 0 0 0 0 -3.8688 0.2454 1.8889 C 0 0 0 0 0 0 -4.8461 -0.5972 1.3245 C 0 0 0 0 0 0 -4.7013 -1.0844 0.0043 C 0 0 0 0 0 0 -3.5630 -0.7028 -0.7423 C 0 0 0 0 0 0 -5.7164 -1.9826 -0.5810 N 0 3 0 0 0 0 -5.5044 -2.4537 -1.6935 O 0 0 0 0 0 0 -6.7206 -2.2276 0.0806 O 0 5 0 0 0 0 5.3489 -1.5751 5.1312 H 0 0 0 0 0 0 5.9119 -0.7512 6.5834 H 0 0 0 0 0 0 4.3435 -0.3435 5.8916 H 0 0 0 0 0 0 7.0703 0.1863 4.5748 H 0 0 0 0 0 0 6.0752 1.4055 5.3276 H 0 0 0 0 0 0 3.9863 2.2046 4.2483 H 0 0 0 0 0 0 2.7899 2.5404 2.1112 H 0 0 0 0 0 0 5.2689 -0.4979 0.2771 H 0 0 0 0 0 0 6.4391 -0.8190 2.3934 H 0 0 0 0 0 0 5.5963 1.2293 -1.3841 H 0 0 0 0 0 0 4.9579 0.7458 -2.9476 H 0 0 0 0 0 0 4.5202 2.3069 -2.2617 H 0 0 0 0 0 0 1.0722 1.5466 -0.7851 H 0 0 0 0 0 0 0.2202 1.5788 -3.4333 H 0 0 0 0 0 0 -0.5551 0.4093 -0.4038 H 0 0 0 0 0 0 -1.9984 1.2670 1.5792 H 0 0 0 0 0 0 -3.9874 0.6065 2.9005 H 0 0 0 0 0 0 -5.7099 -0.8767 1.9112 H 0 0 0 0 0 0 -3.4399 -1.0759 -1.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02853483 > 10_R_9_13_12_11 > -5.72209 > 0.000117417 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC02853483-2809 $$$$ ZINC02853883 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6732 4.4150 -1.3722 C 0 0 0 0 0 0 0.6895 3.4422 -0.7894 C 0 0 0 0 0 0 0.8575 2.0224 -0.6644 C 0 0 0 0 0 0 1.8537 1.0700 -0.9804 C 0 0 0 0 0 0 1.6610 -0.3014 -0.6993 C 0 0 0 0 0 0 0.4665 -0.7488 -0.0956 C 0 0 0 0 0 0 -0.5425 0.1787 0.2296 C 0 0 0 0 0 0 -0.3260 1.5353 -0.0602 C 0 0 0 0 0 0 -1.1824 2.5862 0.1778 O 0 0 0 0 0 0 -0.5573 3.7325 -0.2665 C 0 0 0 0 0 0 -1.2921 5.0108 -0.1158 C 0 0 0 0 0 0 -0.8205 6.0849 -0.4854 O 0 0 0 0 0 0 -2.4944 4.9190 0.4589 N 0 0 0 0 0 0 -3.2344 6.0833 0.7502 N 0 0 0 0 0 0 -4.5777 6.2000 0.8281 C 0 0 0 0 0 0 -5.2645 7.6119 1.3663 S 0 0 0 0 0 0 -5.2042 5.0737 0.3921 N 0 0 0 0 0 0 -6.5914 4.7650 0.3918 C 0 0 0 0 0 0 -7.3983 4.9326 1.5363 C 0 0 0 0 0 0 -8.7540 4.5614 1.5064 C 0 0 0 0 0 0 -9.3230 4.0006 0.3365 C 0 0 0 0 0 0 -8.5139 3.8112 -0.8078 C 0 0 0 0 0 0 -7.1477 4.1882 -0.7672 C 0 0 0 0 0 0 -9.1183 3.2520 -1.9154 O 0 0 0 0 0 0 -8.3764 3.1629 -3.1219 C 0 0 0 0 0 0 -10.6435 3.6132 0.2413 O 0 0 0 0 0 0 -11.5026 3.8607 1.3437 C 0 0 0 0 0 0 1.2471 4.9440 -2.2254 H 0 0 0 0 0 0 1.9692 5.1648 -0.6377 H 0 0 0 0 0 0 2.5798 3.9165 -1.7153 H 0 0 0 0 0 0 2.7714 1.4013 -1.4421 H 0 0 0 0 0 0 2.4354 -1.0147 -0.9484 H 0 0 0 0 0 0 0.3278 -1.8006 0.1164 H 0 0 0 0 0 0 -1.4635 -0.1405 0.6921 H 0 0 0 0 0 0 -2.8527 4.0782 0.8871 H 0 0 0 0 0 0 -2.6207 6.8737 0.9160 H 0 0 0 0 0 0 -4.6229 4.4353 -0.1253 H 0 0 0 0 0 0 -6.9863 5.3485 2.4445 H 0 0 0 0 0 0 -9.3367 4.7161 2.4007 H 0 0 0 0 0 0 -6.5115 4.0492 -1.6266 H 0 0 0 0 0 0 -9.0165 2.7604 -3.9069 H 0 0 0 0 0 0 -8.0289 4.1432 -3.4510 H 0 0 0 0 0 0 -7.5237 2.4912 -3.0163 H 0 0 0 0 0 0 -11.1872 3.3046 2.2274 H 0 0 0 0 0 0 -11.5509 4.9242 1.5815 H 0 0 0 0 0 0 -12.5115 3.5338 1.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02853883 > 8.35914 > 0.00011494 > 1 > ZINC02853883-2810 $$$$ ZINC02853898 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.6336 0.4157 -3.2097 C 0 0 0 0 0 0 -1.6772 1.4201 -2.9658 C 0 0 0 0 0 0 -0.8282 1.3282 -1.8459 C 0 0 0 0 0 0 -0.9331 0.2308 -0.9654 C 0 0 0 0 0 0 -1.8931 -0.7737 -1.2120 C 0 0 0 0 0 0 -2.7411 -0.6810 -2.3329 C 0 0 0 0 0 0 -0.0224 0.1388 0.2438 C 0 0 0 0 0 0 -0.5443 0.9839 1.4130 C 0 0 0 0 0 0 0.3348 0.8562 2.5761 N 0 0 1 0 0 0 0.2012 1.9868 3.8571 S 0 0 0 0 0 0 1.2168 1.6085 4.8479 O 0 0 0 0 0 0 0.1771 3.3274 3.2552 O 0 0 0 0 0 0 -1.4158 1.6147 4.5334 C 0 0 0 0 0 0 -2.5141 2.4360 4.2142 C 0 0 0 0 0 0 -3.7894 2.1295 4.7300 C 0 0 0 0 0 0 -3.9643 1.0125 5.5758 C 0 0 0 0 0 0 -2.8582 0.1787 5.8699 C 0 0 0 0 0 0 -1.5817 0.4865 5.3583 C 0 0 0 0 0 0 -5.2784 0.7121 6.0287 N 0 0 0 0 0 0 -5.7084 0.4453 7.2953 C 0 0 0 0 0 0 -4.7472 0.5677 8.6647 S 0 0 0 0 0 0 -7.0271 0.1029 7.2134 N 0 0 0 0 0 0 -7.9356 -0.2331 8.1566 C 0 0 0 0 0 0 -7.7444 -0.2884 9.3695 O 0 0 0 0 0 0 -9.2760 -0.5506 7.5717 C 0 0 0 0 0 0 -10.5013 -0.1737 8.3810 C 0 0 0 0 0 0 -10.1028 -1.6228 8.2540 C 0 0 0 0 0 0 -3.2829 0.4859 -4.0706 H 0 0 0 0 0 0 -1.5932 2.2613 -3.6388 H 0 0 0 0 0 0 -0.0969 2.1035 -1.6653 H 0 0 0 0 0 0 -1.9828 -1.6198 -0.5461 H 0 0 0 0 0 0 -3.4734 -1.4526 -2.5221 H 0 0 0 0 0 0 0.0751 -0.9061 0.5406 H 0 0 0 0 0 0 0.9773 0.4710 -0.0414 H 0 0 0 0 0 0 -0.5964 2.0328 1.1150 H 0 0 0 0 0 0 -1.5546 0.6786 1.6873 H 0 0 0 0 0 0 0.4467 -0.0897 2.9344 H 0 0 0 0 0 0 -2.3700 3.2969 3.5771 H 0 0 0 0 0 0 -4.6246 2.7689 4.4830 H 0 0 0 0 0 0 -2.9787 -0.6914 6.5001 H 0 0 0 0 0 0 -0.7287 -0.1314 5.5985 H 0 0 0 0 0 0 -5.9842 0.8135 5.3192 H 0 0 0 0 0 0 -7.4155 0.0715 6.2898 H 0 0 0 0 0 0 -9.3701 -0.4818 6.4895 H 0 0 0 0 0 0 -10.3547 0.3000 9.3512 H 0 0 0 0 0 0 -11.3751 0.1684 7.8305 H 0 0 0 0 0 0 -10.7054 -2.2667 7.6170 H 0 0 0 0 0 0 -9.6930 -2.1061 9.1403 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02853898 > 4.19496 > 5.42765e-05 > 1 > 9_S_10_8_37 > 9_S_10_8_37 > ZINC02853898-2811 $$$$ ZINC02855010 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.9040 3.1834 12.5690 C 0 0 0 0 0 0 -1.5225 3.7329 11.3000 C 0 0 0 0 0 0 -1.4452 5.1084 11.0088 C 0 0 0 0 0 0 -2.0099 5.6136 9.8224 C 0 0 0 0 0 0 -2.6705 4.7485 8.9155 C 0 0 0 0 0 0 -2.7713 3.3741 9.2259 C 0 0 0 0 0 0 -2.1746 2.8658 10.4022 C 0 0 0 0 0 0 -3.4020 2.5570 8.2522 N 0 0 0 0 0 0 -4.2301 1.4870 8.3832 C 0 0 0 0 0 0 -4.7852 0.7656 9.7724 S 0 0 0 0 0 0 -4.6384 1.0383 7.1753 N 0 0 0 0 0 0 -4.2454 1.5279 5.9127 N 0 0 0 0 0 0 -5.1441 1.7333 4.9462 C 0 0 0 0 0 0 -6.3348 1.4586 5.0891 O 0 0 0 0 0 0 -4.6276 2.3365 3.6278 C 0 0 2 0 0 0 -5.0294 3.3487 3.5625 H 0 0 0 0 0 0 -5.1128 1.5401 2.4089 C 0 0 0 0 0 0 -3.1979 2.3214 3.6201 O 0 0 0 0 0 0 -2.5703 3.5035 3.9342 C 0 0 0 0 0 0 -2.7827 4.6681 3.1653 C 0 0 0 0 0 0 -2.1038 5.8593 3.4809 C 0 0 0 0 0 0 -1.2038 5.8870 4.5616 C 0 0 0 0 0 0 -0.9824 4.7255 5.3264 C 0 0 0 0 0 0 -1.6622 3.5217 5.0164 C 0 0 0 0 0 0 -1.5140 2.3512 5.7308 O 0 0 0 0 0 0 -0.4166 2.2550 6.6297 C 0 0 0 0 0 0 -3.2235 5.1627 7.7197 O 0 0 0 0 0 0 -3.2612 6.5544 7.4435 C 0 0 0 0 0 0 -1.4909 2.3483 12.9535 H 0 0 0 0 0 0 0.1086 2.8302 12.3736 H 0 0 0 0 0 0 -0.8593 3.9466 13.3464 H 0 0 0 0 0 0 -0.9460 5.7816 11.6909 H 0 0 0 0 0 0 -1.9181 6.6709 9.6296 H 0 0 0 0 0 0 -2.2099 1.8091 10.6216 H 0 0 0 0 0 0 -3.3756 2.9608 7.3285 H 0 0 0 0 0 0 -5.3700 0.3435 7.0872 H 0 0 0 0 0 0 -3.2452 1.6795 5.8146 H 0 0 0 0 0 0 -4.7662 0.5072 2.4497 H 0 0 0 0 0 0 -6.2021 1.5249 2.3552 H 0 0 0 0 0 0 -4.7408 1.9811 1.4846 H 0 0 0 0 0 0 -3.4568 4.6464 2.3217 H 0 0 0 0 0 0 -2.2680 6.7482 2.8888 H 0 0 0 0 0 0 -0.6806 6.8004 4.8051 H 0 0 0 0 0 0 -0.2934 4.7868 6.1547 H 0 0 0 0 0 0 -0.3774 1.2468 7.0421 H 0 0 0 0 0 0 -0.5184 2.9451 7.4675 H 0 0 0 0 0 0 0.5311 2.4434 6.1233 H 0 0 0 0 0 0 -3.8090 7.0998 8.2132 H 0 0 0 0 0 0 -2.2569 6.9692 7.3498 H 0 0 0 0 0 0 -3.7728 6.7172 6.4949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02855010 > 15_S_18_13_17_16 > -13.9001 > 0.000127433 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC02855010-2812 $$$$ ZINC02855419 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.1625 -7.2699 -2.7441 C 0 0 0 0 0 0 6.6644 -6.2723 -1.9983 C 0 0 0 0 0 0 5.8615 -6.4732 -0.7292 C 0 0 0 0 0 0 6.5712 -5.9854 0.4464 N 0 0 0 0 0 0 7.6177 -6.5438 1.0984 C 0 0 0 0 0 0 8.0578 -5.7906 2.1124 N 0 0 0 0 0 0 7.2502 -4.6809 2.1394 N 0 0 0 0 0 0 6.3887 -4.8392 1.1342 C 0 0 0 0 0 0 5.1356 -3.6707 0.7080 S 0 0 0 0 0 0 5.5225 -2.3640 1.9273 C 0 0 0 0 0 0 4.6253 -1.1279 1.8524 C 0 0 0 0 0 0 4.9021 -0.1522 2.5445 O 0 0 0 0 0 0 3.5780 -1.1953 1.0114 N 0 0 0 0 0 0 2.5749 -0.2318 0.7141 C 0 0 0 0 0 0 2.3224 0.9152 1.5052 C 0 0 0 0 0 0 1.3031 1.8171 1.1445 C 0 0 0 0 0 0 0.5215 1.5882 -0.0021 C 0 0 0 0 0 0 0.7460 0.4250 -0.7821 C 0 0 0 0 0 0 1.7740 -0.4679 -0.4240 C 0 0 0 0 0 0 -0.0175 0.1500 -1.8942 O 0 0 0 0 0 0 -1.2265 0.8971 -1.9766 C 0 0 0 0 0 0 -0.9399 2.3751 -1.6691 C 0 0 0 0 0 0 -0.4562 2.4969 -0.3363 O 0 0 0 0 0 0 8.2652 -7.8052 0.7407 C 0 0 0 0 0 0 7.5082 -8.9975 0.7149 C 0 0 0 0 0 0 8.1047 -10.2158 0.3362 C 0 0 0 0 0 0 9.4670 -10.2499 -0.0154 C 0 0 0 0 0 0 10.2336 -9.0699 0.0258 C 0 0 0 0 0 0 9.6437 -7.8508 0.4123 C 0 0 0 0 0 0 10.4316 -6.7352 0.4638 O 0 0 0 0 0 0 7.0169 -8.3061 -2.4737 H 0 0 0 0 0 0 7.7307 -7.0637 -3.6400 H 0 0 0 0 0 0 6.8383 -5.2487 -2.3012 H 0 0 0 0 0 0 5.6222 -7.5267 -0.5937 H 0 0 0 0 0 0 4.9055 -5.9601 -0.8287 H 0 0 0 0 0 0 6.5556 -2.0416 1.7912 H 0 0 0 0 0 0 5.4470 -2.7759 2.9343 H 0 0 0 0 0 0 3.5414 -2.0566 0.4856 H 0 0 0 0 0 0 2.8939 1.1276 2.3959 H 0 0 0 0 0 0 1.1242 2.6944 1.7483 H 0 0 0 0 0 0 1.9363 -1.3416 -1.0373 H 0 0 0 0 0 0 -1.6397 0.7906 -2.9796 H 0 0 0 0 0 0 -1.9611 0.4915 -1.2793 H 0 0 0 0 0 0 -0.2079 2.7825 -2.3680 H 0 0 0 0 0 0 -1.8489 2.9682 -1.7704 H 0 0 0 0 0 0 6.4644 -8.9800 0.9911 H 0 0 0 0 0 0 7.5191 -11.1240 0.3172 H 0 0 0 0 0 0 9.9295 -11.1819 -0.3066 H 0 0 0 0 0 0 11.2827 -9.1000 -0.2311 H 0 0 0 0 0 0 10.0586 -6.0503 1.0068 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC02855419 > 17.8946 > 8.40494e-05 > 1 > ZINC02855419-2813 $$$$ ZINC02855649 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1560 -8.9123 1.1678 C 0 0 0 0 0 0 2.9776 -8.2083 -0.0514 O 0 0 0 0 0 0 2.8664 -6.8336 -0.0085 C 0 0 0 0 0 0 2.9496 -6.0777 1.1876 C 0 0 0 0 0 0 2.8288 -4.6767 1.1601 C 0 0 0 0 0 0 2.6253 -4.0100 -0.0625 C 0 0 0 0 0 0 2.5381 -4.7547 -1.2556 C 0 0 0 0 0 0 2.6570 -6.1674 -1.2385 C 0 0 0 0 0 0 2.5815 -6.9528 -2.3705 O 0 0 0 0 0 0 2.2981 -6.3273 -3.6124 C 0 0 0 0 0 0 2.4939 -2.5001 -0.0961 C 0 0 0 0 0 0 1.0278 -2.0522 -0.0389 C 0 0 0 0 0 0 0.9235 -0.5947 -0.0736 N 0 0 0 0 0 0 -0.2496 0.0870 -0.0558 C 0 0 0 0 0 0 -1.7722 -0.5672 -0.0175 S 0 0 0 0 0 0 -0.0640 1.4241 -0.0765 N 0 0 0 0 0 0 1.1543 2.1208 0.0429 N 0 0 0 0 0 0 1.2842 3.3187 -0.5361 C 0 0 0 0 0 0 0.4023 3.8169 -1.2323 O 0 0 0 0 0 0 2.5396 4.0700 -0.2039 C 0 0 0 0 0 0 3.7767 3.3881 -0.0197 C 0 0 0 0 0 0 4.9605 4.1013 0.2804 C 0 0 0 0 0 0 4.8760 5.4982 0.3804 C 0 0 0 0 0 0 3.6853 6.1663 0.1884 C 0 0 0 0 0 0 2.4966 5.4834 -0.1114 C 0 0 0 0 0 0 3.8843 7.5003 0.3336 O 0 0 0 0 0 0 5.2506 7.6562 0.6202 C 0 0 0 0 0 0 5.8607 6.3909 0.6520 O 0 0 0 0 0 0 3.2108 -9.9807 0.9598 H 0 0 0 0 0 0 4.0851 -8.6250 1.6617 H 0 0 0 0 0 0 2.3180 -8.7518 1.8474 H 0 0 0 0 0 0 3.1056 -6.5515 2.1439 H 0 0 0 0 0 0 2.8915 -4.1198 2.0838 H 0 0 0 0 0 0 2.3771 -4.2213 -2.1792 H 0 0 0 0 0 0 2.2384 -7.0876 -4.3911 H 0 0 0 0 0 0 1.3403 -5.8058 -3.5875 H 0 0 0 0 0 0 3.0859 -5.6281 -3.8952 H 0 0 0 0 0 0 2.9682 -2.1273 -1.0052 H 0 0 0 0 0 0 3.0516 -2.0768 0.7404 H 0 0 0 0 0 0 0.5581 -2.4298 0.8711 H 0 0 0 0 0 0 0.4777 -2.4769 -0.8807 H 0 0 0 0 0 0 1.7705 -0.0688 -0.2063 H 0 0 0 0 0 0 -0.8396 2.0678 -0.1943 H 0 0 0 0 0 0 1.7532 1.7607 0.7687 H 0 0 0 0 0 0 3.8345 2.3147 -0.1211 H 0 0 0 0 0 0 5.9046 3.5956 0.4210 H 0 0 0 0 0 0 1.5752 6.0271 -0.2668 H 0 0 0 0 0 0 5.3682 8.1449 1.5881 H 0 0 0 0 0 0 5.7180 8.2687 -0.1518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02855649 > -0.86297 > 9.71197e-05 > 1 > ZINC02855649-2814 $$$$ ZINC02855758 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.5726 0.9081 -0.5742 C 0 0 0 0 0 0 -0.9043 1.5958 0.7050 C 0 0 0 0 0 0 -0.1469 2.1399 1.7037 C 0 0 0 0 0 0 -1.0648 2.6426 2.6671 C 0 0 0 0 0 0 -2.3189 2.3730 2.1923 C 0 0 0 0 0 0 -2.2303 1.7362 0.9867 O 0 0 0 0 0 0 -3.6547 2.6341 2.7257 C 0 0 0 0 0 0 -4.8186 2.2618 2.0376 C 0 0 0 0 0 0 -6.0801 2.5274 2.6118 C 0 0 0 0 0 0 -6.1215 3.1713 3.8804 C 0 0 0 0 0 0 -7.3330 3.4961 4.5454 C 0 0 0 0 0 0 -7.3178 4.1414 5.7953 C 0 0 0 0 0 0 -6.0941 4.4744 6.3975 C 0 0 0 0 0 0 -4.8914 4.1595 5.7415 C 0 0 0 0 0 0 -4.8828 3.5126 4.4909 C 0 0 0 0 0 0 -3.6931 3.2515 3.9187 N 0 0 0 0 0 0 -7.3088 2.1046 1.8580 C 0 0 0 0 0 0 -8.2522 1.5227 2.3903 O 0 0 0 0 0 0 -7.3011 2.4367 0.5647 N 0 0 0 0 0 0 -8.4111 2.1433 -0.2524 N 0 0 0 0 0 0 -8.4025 1.9454 -1.5883 C 0 0 0 0 0 0 -9.8078 1.7966 -2.4543 S 0 0 0 0 0 0 -7.1430 1.8965 -2.0837 N 0 0 0 0 0 0 -6.7819 1.7874 -3.4886 C 0 0 0 0 0 0 -5.3130 1.3567 -3.5602 C 0 0 1 0 0 0 -5.2131 0.3186 -3.2359 H 0 0 0 0 0 0 -4.6565 1.5330 -4.9315 C 0 0 0 0 0 0 -3.2440 2.0095 -4.6102 C 0 0 0 0 0 0 -3.1772 1.9919 -3.0844 C 0 0 0 0 0 0 -4.5285 2.1654 -2.6917 O 0 0 0 0 0 0 -1.3249 0.1583 -0.8197 H 0 0 0 0 0 0 0.3919 0.4051 -0.5049 H 0 0 0 0 0 0 -0.5226 1.6237 -1.3944 H 0 0 0 0 0 0 0.9325 2.1700 1.7409 H 0 0 0 0 0 0 -0.8516 3.1408 3.6015 H 0 0 0 0 0 0 -4.7263 1.7463 1.0920 H 0 0 0 0 0 0 -8.2960 3.2553 4.1210 H 0 0 0 0 0 0 -8.2486 4.3779 6.2939 H 0 0 0 0 0 0 -6.0768 4.9688 7.3585 H 0 0 0 0 0 0 -3.9473 4.4135 6.1976 H 0 0 0 0 0 0 -6.6072 3.0180 0.1206 H 0 0 0 0 0 0 -9.2655 2.0994 0.2926 H 0 0 0 0 0 0 -6.3576 1.9358 -1.4535 H 0 0 0 0 0 0 -7.4119 1.0663 -4.0117 H 0 0 0 0 0 0 -6.9267 2.7593 -3.9618 H 0 0 0 0 0 0 -4.6630 0.6007 -5.4972 H 0 0 0 0 0 0 -5.1745 2.2860 -5.5271 H 0 0 0 0 0 0 -2.4730 1.3832 -5.0602 H 0 0 0 0 0 0 -3.1046 3.0270 -4.9777 H 0 0 0 0 0 0 -2.8153 1.0281 -2.7229 H 0 0 0 0 0 0 -2.5345 2.7740 -2.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02855758 > 25_R_30_24_27_26 > -50.0447 > 0.000104785 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC02855758-2815 $$$$ ZINC02856006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.9163 1.6333 2.3990 C 0 0 0 0 0 0 4.7957 0.9129 1.6412 C 0 0 0 0 0 0 3.5809 1.8195 1.3901 C 0 0 0 0 0 0 2.4525 1.1016 0.6263 C 0 0 0 0 0 0 1.2121 1.9774 0.4195 C 0 0 0 0 0 0 1.3299 3.1991 0.3551 O 0 0 0 0 0 0 0.0428 1.3199 0.3319 N 0 0 0 0 0 0 -1.2672 1.8379 0.1400 C 0 0 0 0 0 0 -1.5335 3.1083 -0.4243 C 0 0 0 0 0 0 -2.8603 3.5467 -0.6015 C 0 0 0 0 0 0 -3.9451 2.7254 -0.2159 C 0 0 0 0 0 0 -3.6773 1.4471 0.3183 C 0 0 0 0 0 0 -2.3510 1.0078 0.4955 C 0 0 0 0 0 0 -5.3672 3.1714 -0.4079 C 0 0 0 0 0 0 -6.2478 2.3482 -0.6503 O 0 0 0 0 0 0 -5.5709 4.4824 -0.2130 N 0 0 0 0 0 0 -6.7693 5.2160 -0.3416 C 0 0 0 0 0 0 -6.7008 6.5267 -0.0855 N 0 0 0 0 0 0 -7.9585 7.1005 -0.2598 C 0 0 0 0 0 0 -8.2938 8.4598 -0.0819 C 0 0 0 0 0 0 -9.6081 8.9233 -0.2902 C 0 0 0 0 0 0 -10.6179 8.0249 -0.6842 C 0 0 0 0 0 0 -10.3147 6.6627 -0.8702 C 0 0 0 0 0 0 -8.9991 6.2099 -0.6594 C 0 0 0 0 0 0 -8.3542 4.5789 -0.8196 S 0 0 0 0 0 0 5.5741 1.9811 3.3742 H 0 0 0 0 0 0 6.7657 0.9695 2.5630 H 0 0 0 0 0 0 6.2756 2.4996 1.8424 H 0 0 0 0 0 0 4.4885 0.0328 2.2078 H 0 0 0 0 0 0 5.1841 0.5476 0.6895 H 0 0 0 0 0 0 3.8973 2.7003 0.8282 H 0 0 0 0 0 0 3.1971 2.1898 2.3423 H 0 0 0 0 0 0 2.1695 0.1975 1.1662 H 0 0 0 0 0 0 2.8113 0.7871 -0.3541 H 0 0 0 0 0 0 0.0986 0.3245 0.4715 H 0 0 0 0 0 0 -0.7332 3.7603 -0.7421 H 0 0 0 0 0 0 -3.0290 4.5146 -1.0509 H 0 0 0 0 0 0 -4.4977 0.7991 0.5952 H 0 0 0 0 0 0 -2.1787 0.0262 0.9123 H 0 0 0 0 0 0 -4.7624 5.0176 0.0546 H 0 0 0 0 0 0 -7.5196 9.1478 0.2200 H 0 0 0 0 0 0 -9.8409 9.9694 -0.1474 H 0 0 0 0 0 0 -11.6267 8.3828 -0.8437 H 0 0 0 0 0 0 -11.0808 5.9635 -1.1724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC02856006 > -5.8379 > 0.00011685 > 1 > ZINC02856006-2816 $$$$ ZINC02856024 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.6117 3.4243 10.0607 C 0 0 0 0 0 0 -5.6724 2.3562 10.0356 C 0 0 0 0 0 0 -5.0712 2.3965 8.8086 C 0 0 0 0 0 0 -5.5814 3.4269 8.0690 O 0 0 0 0 0 0 -6.5161 4.0403 8.8456 C 0 0 0 0 0 0 -4.0119 1.5601 8.1644 C 0 0 0 0 0 0 -3.7106 2.0265 6.8153 N 0 0 0 0 0 0 -2.7959 1.4709 5.9852 C 0 0 0 0 0 0 -1.8495 0.1467 6.3676 S 0 0 0 0 0 0 -2.7684 2.1874 4.8304 N 0 0 0 0 0 0 -2.0069 1.9531 3.6539 C 0 0 0 0 0 0 -1.9920 0.6961 3.0031 C 0 0 0 0 0 0 -1.2603 0.5226 1.8115 C 0 0 0 0 0 0 -0.5639 1.6123 1.2552 C 0 0 0 0 0 0 -0.5876 2.8712 1.8857 C 0 0 0 0 0 0 -1.3169 3.0428 3.0794 C 0 0 0 0 0 0 0.3551 1.3995 -0.2706 S 0 0 0 0 0 0 0.7327 -0.0151 -0.3998 O 0 0 0 0 0 0 1.3591 2.4693 -0.3656 O 0 0 0 0 0 0 -0.8316 1.7167 -1.4837 N 0 0 0 0 0 0 -1.8756 0.7379 -1.7959 C 0 0 0 0 0 0 -3.1300 1.5726 -2.0658 C 0 0 0 0 0 0 -2.5772 2.9097 -2.5534 C 0 0 0 0 0 0 -1.2887 3.0817 -1.7472 C 0 0 0 0 0 0 -7.2741 3.7065 10.8665 H 0 0 0 0 0 0 -5.4610 1.6437 10.8201 H 0 0 0 0 0 0 -7.0145 4.8857 8.3927 H 0 0 0 0 0 0 -4.3406 0.5204 8.1263 H 0 0 0 0 0 0 -3.1055 1.5879 8.7712 H 0 0 0 0 0 0 -4.2585 2.8177 6.5155 H 0 0 0 0 0 0 -3.2746 3.0573 4.8357 H 0 0 0 0 0 0 -2.5318 -0.1439 3.4172 H 0 0 0 0 0 0 -1.2267 -0.4398 1.3219 H 0 0 0 0 0 0 -0.0424 3.6954 1.4489 H 0 0 0 0 0 0 -1.3271 4.0120 3.5568 H 0 0 0 0 0 0 -1.5715 0.1731 -2.6783 H 0 0 0 0 0 0 -2.0183 0.0301 -0.9789 H 0 0 0 0 0 0 -3.6831 1.7175 -1.1368 H 0 0 0 0 0 0 -3.8009 1.1030 -2.7859 H 0 0 0 0 0 0 -3.2760 3.7355 -2.4163 H 0 0 0 0 0 0 -2.3388 2.8449 -3.6162 H 0 0 0 0 0 0 -1.4883 3.5874 -0.8022 H 0 0 0 0 0 0 -0.5236 3.6476 -2.2811 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02856024 > -2.68411 > 0.00010524 > 1 > ZINC02856024-2817 $$$$ ZINC02856263 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.0452 11.0248 4.7684 C 0 0 0 0 0 0 -1.4700 10.6992 3.3361 C 0 0 0 0 0 0 -0.5589 11.3219 2.4427 O 0 0 0 0 0 0 -0.7440 11.1427 1.0897 C 0 0 0 0 0 0 0.1901 11.7593 0.2345 C 0 0 0 0 0 0 0.0910 11.6254 -1.1632 C 0 0 0 0 0 0 -0.9499 10.8590 -1.7272 C 0 0 0 0 0 0 -1.8991 10.2496 -0.8794 C 0 0 0 0 0 0 -1.7991 10.3891 0.5185 C 0 0 0 0 0 0 -1.0309 10.6608 -3.2369 C 0 0 0 0 0 0 -0.5047 9.2768 -3.6304 C 0 0 0 0 0 0 -1.0886 8.6016 -4.4735 O 0 0 0 0 0 0 0.5902 8.8439 -2.9943 N 0 0 0 0 0 0 0.9443 7.4805 -3.0283 N 0 0 0 0 0 0 0.9914 6.6374 -1.9720 C 0 0 0 0 0 0 1.4948 5.0682 -2.1700 S 0 0 0 0 0 0 0.5562 7.2436 -0.8331 N 0 0 0 0 0 0 0.4670 6.7269 0.4860 C 0 0 0 0 0 0 1.5383 6.0536 1.1142 C 0 0 0 0 0 0 1.4111 5.6114 2.4442 C 0 0 0 0 0 0 0.2223 5.8560 3.1589 C 0 0 0 0 0 0 -0.8501 6.5494 2.5516 C 0 0 0 0 0 0 -0.7115 6.9844 1.2138 C 0 0 0 0 0 0 -2.0916 6.8257 3.3007 N 0 3 0 0 0 0 -2.1717 6.4292 4.4584 O 0 0 0 0 0 0 -2.9792 7.4583 2.7356 O 0 5 0 0 0 0 -0.0362 10.6637 4.9680 H 0 0 0 0 0 0 -1.0575 12.1007 4.9438 H 0 0 0 0 0 0 -1.7172 10.5591 5.4894 H 0 0 0 0 0 0 -2.4855 11.0582 3.1616 H 0 0 0 0 0 0 -1.4574 9.6195 3.1920 H 0 0 0 0 0 0 0.9914 12.3446 0.6624 H 0 0 0 0 0 0 0.8217 12.1127 -1.7932 H 0 0 0 0 0 0 -2.7085 9.6662 -1.2972 H 0 0 0 0 0 0 -2.5460 9.9072 1.1323 H 0 0 0 0 0 0 -0.4580 11.4270 -3.7598 H 0 0 0 0 0 0 -2.0668 10.7612 -3.5638 H 0 0 0 0 0 0 1.0968 9.3633 -2.2914 H 0 0 0 0 0 0 1.0847 7.1511 -3.9756 H 0 0 0 0 0 0 0.0951 8.1287 -0.9740 H 0 0 0 0 0 0 2.4613 5.8703 0.5821 H 0 0 0 0 0 0 2.2290 5.0862 2.9163 H 0 0 0 0 0 0 0.1367 5.5132 4.1805 H 0 0 0 0 0 0 -1.5257 7.5131 0.7407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02856263 > -7.68957 > 0.000188352 > 1 > ZINC02856263-2818 $$$$ ZINC02856846 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.7110 -7.4844 -1.3549 C 0 0 0 0 0 0 -3.8102 -8.0031 -0.6155 C 0 0 0 0 0 0 -4.1809 -7.0264 0.2660 C 0 0 0 0 0 0 -3.3768 -5.9296 0.1174 O 0 0 0 0 0 0 -2.4894 -6.2266 -0.8712 C 0 0 0 0 0 0 -5.2507 -6.9453 1.3083 C 0 0 0 0 0 0 -5.2181 -5.6613 1.9949 N 0 0 0 0 0 0 -6.0839 -5.2678 2.9598 C 0 0 0 0 0 0 -7.3251 -6.1660 3.5936 S 0 0 0 0 0 0 -5.8338 -4.0103 3.3838 N 0 0 0 0 0 0 -4.9007 -3.1022 2.8470 N 0 0 0 0 0 0 -4.3926 -2.1407 3.6228 C 0 0 0 0 0 0 -4.6943 -2.0181 4.8088 O 0 0 0 0 0 0 -3.4986 -1.1519 2.9317 C 0 0 0 0 0 0 -3.4689 0.1901 3.3665 C 0 0 0 0 0 0 -2.6283 1.1307 2.7392 C 0 0 0 0 0 0 -1.7872 0.7399 1.6684 C 0 0 0 0 0 0 -1.8105 -0.6036 1.2464 C 0 0 0 0 0 0 -2.6499 -1.5461 1.8717 C 0 0 0 0 0 0 -0.9347 1.5848 0.9904 O 0 0 0 0 0 0 -0.7441 2.9133 1.4624 C 0 0 0 0 0 0 0.1314 2.9810 2.7183 C 0 0 0 0 0 0 0.7533 4.3829 2.6980 C 0 0 0 0 0 0 0.6774 4.8659 1.2406 C 0 0 0 0 0 0 0.0661 3.7097 0.4417 C 0 0 0 0 0 0 -2.1521 -7.9708 -2.1415 H 0 0 0 0 0 0 -4.2741 -8.9741 -0.7152 H 0 0 0 0 0 0 -1.7769 -5.4487 -1.1068 H 0 0 0 0 0 0 -5.1198 -7.7493 2.0342 H 0 0 0 0 0 0 -6.2276 -7.0880 0.8439 H 0 0 0 0 0 0 -4.4413 -5.0677 1.7555 H 0 0 0 0 0 0 -6.3168 -3.6048 4.1787 H 0 0 0 0 0 0 -4.8202 -3.1488 1.8436 H 0 0 0 0 0 0 -4.0982 0.5026 4.1886 H 0 0 0 0 0 0 -2.6490 2.1459 3.1032 H 0 0 0 0 0 0 -1.1661 -0.9123 0.4361 H 0 0 0 0 0 0 -2.6213 -2.5715 1.5338 H 0 0 0 0 0 0 -1.6932 3.4294 1.6153 H 0 0 0 0 0 0 -0.4198 2.7824 3.6374 H 0 0 0 0 0 0 0.9227 2.2333 2.6465 H 0 0 0 0 0 0 1.7792 4.3639 3.0678 H 0 0 0 0 0 0 0.1884 5.0580 3.3424 H 0 0 0 0 0 0 1.6554 5.1496 0.8497 H 0 0 0 0 0 0 0.0344 5.7449 1.1770 H 0 0 0 0 0 0 0.8645 3.0833 0.0409 H 0 0 0 0 0 0 -0.5386 4.0490 -0.3998 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02856846 > -9.61679 > 5.61733e-05 > 1 > ZINC02856846-2819 $$$$ ZINC02857090 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0266 0.0372 -3.0369 C 0 0 0 0 0 0 -0.7646 0.0549 -1.9539 C 0 0 0 0 0 0 -0.9868 1.2707 -1.0776 C 0 0 0 0 0 0 -2.3735 1.7152 -1.1083 N 0 0 0 0 0 0 -3.4362 1.2469 -0.4143 C 0 0 0 0 0 0 -4.5800 1.8569 -0.7428 N 0 0 0 0 0 0 -4.2526 2.7870 -1.6984 N 0 0 0 0 0 0 -2.9382 2.6622 -1.8851 C 0 0 0 0 0 0 -2.0035 3.6171 -3.0394 S 0 0 0 0 0 0 -3.3753 4.4893 -3.8763 C 0 0 0 0 0 0 -2.9485 5.4101 -5.0201 C 0 0 0 0 0 0 -3.8143 5.9216 -5.7247 O 0 0 0 0 0 0 -1.6262 5.5937 -5.1829 N 0 0 0 0 0 0 -0.9204 6.3736 -6.1385 C 0 0 0 0 0 0 0.4637 6.1291 -6.2719 C 0 0 0 0 0 0 1.2361 6.8696 -7.1878 C 0 0 0 0 0 0 0.6324 7.8673 -7.9746 C 0 0 0 0 0 0 -0.7440 8.1260 -7.8424 C 0 0 0 0 0 0 -1.5190 7.3868 -6.9274 C 0 0 0 0 0 0 1.5796 8.7739 -9.0945 Cl 0 0 0 0 0 0 -3.3984 0.1578 0.5592 C 0 0 0 0 0 0 -2.5947 0.2799 1.7140 C 0 0 0 0 0 0 -2.5202 -0.7721 2.6475 C 0 0 0 0 0 0 -3.2541 -1.9537 2.4323 C 0 0 0 0 0 0 -4.0704 -2.0770 1.2920 C 0 0 0 0 0 0 -4.1552 -1.0241 0.3604 C 0 0 0 0 0 0 -4.9778 -1.1756 -0.7203 O 0 0 0 0 0 0 0.1445 -0.8629 -3.6235 H 0 0 0 0 0 0 0.5670 0.9166 -3.3567 H 0 0 0 0 0 0 -1.2903 -0.8471 -1.6691 H 0 0 0 0 0 0 -0.6995 1.0306 -0.0555 H 0 0 0 0 0 0 -0.3359 2.0881 -1.3887 H 0 0 0 0 0 0 -4.0752 3.7546 -4.2762 H 0 0 0 0 0 0 -3.9227 5.0868 -3.1465 H 0 0 0 0 0 0 -1.0656 5.0470 -4.5452 H 0 0 0 0 0 0 0.9464 5.3672 -5.6776 H 0 0 0 0 0 0 2.2935 6.6743 -7.2887 H 0 0 0 0 0 0 -1.2074 8.8950 -8.4427 H 0 0 0 0 0 0 -2.5693 7.6225 -6.8466 H 0 0 0 0 0 0 -2.0343 1.1869 1.8877 H 0 0 0 0 0 0 -1.9024 -0.6731 3.5288 H 0 0 0 0 0 0 -3.2002 -2.7637 3.1454 H 0 0 0 0 0 0 -4.6430 -2.9799 1.1347 H 0 0 0 0 0 0 -5.2348 -0.3454 -1.1050 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC02857090 > 7.67699 > 0.00021561 > 1 > ZINC02857090-2820 $$$$ ZINC02857122 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.0416 16.2903 1.2782 C 0 0 0 0 0 0 0.0584 15.5488 0.0683 O 0 0 0 0 0 0 0.2343 14.1818 0.1358 C 0 0 0 0 0 0 0.3742 13.4689 1.3528 C 0 0 0 0 0 0 0.5497 12.0734 1.3500 C 0 0 0 0 0 0 0.5862 11.3694 0.1321 C 0 0 0 0 0 0 0.4511 12.0713 -1.0823 C 0 0 0 0 0 0 0.2750 13.4782 -1.0905 C 0 0 0 0 0 0 0.1362 14.2228 -2.2439 O 0 0 0 0 0 0 0.2356 13.5608 -3.4951 C 0 0 0 0 0 0 0.7769 9.8654 0.1263 C 0 0 0 0 0 0 2.2555 9.4775 -0.0040 C 0 0 0 0 0 0 2.4183 8.0249 -0.0079 N 0 0 0 0 0 0 3.6124 7.3917 -0.1293 C 0 0 0 0 0 0 5.1008 8.1079 -0.2698 S 0 0 0 0 0 0 3.4828 6.0479 -0.1223 N 0 0 0 0 0 0 2.2899 5.3030 -0.1652 N 0 0 0 0 0 0 2.2642 4.0859 0.3904 C 0 0 0 0 0 0 3.2334 3.6105 0.9781 O 0 0 0 0 0 0 1.0206 3.2784 0.1773 C 0 0 0 0 0 0 1.0914 1.8748 0.0747 C 0 0 0 0 0 0 -0.0977 1.1441 -0.1055 C 0 0 0 0 0 0 -1.3157 1.8419 -0.1620 C 0 0 0 0 0 0 -1.3977 3.1818 -0.0471 N 0 0 0 0 0 0 -0.2563 3.8740 0.1334 C 0 0 0 0 0 0 -0.0927 17.3472 1.0487 H 0 0 0 0 0 0 -0.7851 15.9854 1.9211 H 0 0 0 0 0 0 0.9818 16.1883 1.8217 H 0 0 0 0 0 0 0.3511 13.9719 2.3066 H 0 0 0 0 0 0 0.6581 11.5495 2.2887 H 0 0 0 0 0 0 0.4871 11.5101 -2.0027 H 0 0 0 0 0 0 1.2049 13.0746 -3.6135 H 0 0 0 0 0 0 -0.5588 12.8240 -3.6201 H 0 0 0 0 0 0 0.1345 14.2925 -4.2965 H 0 0 0 0 0 0 0.1998 9.4411 -0.6964 H 0 0 0 0 0 0 0.3572 9.4520 1.0446 H 0 0 0 0 0 0 2.8255 9.9051 0.8230 H 0 0 0 0 0 0 2.6691 9.8939 -0.9244 H 0 0 0 0 0 0 1.6047 7.4650 0.1829 H 0 0 0 0 0 0 4.2901 5.4347 -0.0762 H 0 0 0 0 0 0 1.6156 5.6792 -0.8135 H 0 0 0 0 0 0 2.0421 1.3628 0.1278 H 0 0 0 0 0 0 -0.0783 0.0677 -0.1938 H 0 0 0 0 0 0 -2.2467 1.3120 -0.2998 H 0 0 0 0 0 0 -0.3745 4.9431 0.2351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC02857122 > -42.0027 > 0.000109421 > 1 > ZINC02857122-2821 $$$$ ZINC02857209 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -10.9795 0.4464 -2.9465 C 0 0 0 0 0 0 -9.5623 0.4037 -2.8705 O 0 0 0 0 0 0 -8.8555 1.5488 -3.1708 C 0 0 0 0 0 0 -7.4513 1.4514 -3.1353 C 0 0 0 0 0 0 -6.6391 2.5615 -3.4385 C 0 0 0 0 0 0 -7.2470 3.7996 -3.7413 C 0 0 0 0 0 0 -8.6486 3.9269 -3.7835 C 0 0 0 0 0 0 -9.4507 2.7928 -3.4998 C 0 0 0 0 0 0 -9.1481 5.1737 -4.0943 O 0 0 0 0 0 0 -10.5528 5.3219 -4.2373 C 0 0 0 0 0 0 -5.2290 2.4129 -3.3374 N 0 0 0 0 0 0 -4.2644 2.8265 -4.2047 C 0 0 0 0 0 0 -4.4626 3.4532 -5.7292 S 0 0 0 0 0 0 -3.0229 2.6373 -3.7062 N 0 0 0 0 0 0 -2.6795 2.3018 -2.3841 N 0 0 0 0 0 0 -1.5474 1.6353 -2.1365 C 0 0 0 0 0 0 -0.7625 1.3213 -3.0278 O 0 0 0 0 0 0 -1.2578 1.2621 -0.6793 C 0 0 0 0 0 0 -1.6193 -0.1964 -0.3836 C 0 0 0 0 0 0 -0.5543 -1.1039 -0.1772 C 0 0 0 0 0 0 -0.8016 -2.4649 0.0768 C 0 0 0 0 0 0 -2.1223 -2.9406 0.1239 C 0 0 0 0 0 0 -3.1922 -2.0503 -0.0798 C 0 0 0 0 0 0 -2.9634 -0.6772 -0.3256 C 0 0 0 0 0 0 -4.1373 0.1928 -0.5369 N 0 3 0 0 0 0 -5.0457 -0.2328 -1.2396 O 0 0 0 0 0 0 -4.1433 1.3153 -0.0418 O 0 5 0 0 0 0 -11.3959 1.1542 -2.2286 H 0 0 0 0 0 0 -11.3176 0.7063 -3.9506 H 0 0 0 0 0 0 -11.3818 -0.5383 -2.7086 H 0 0 0 0 0 0 -7.0023 0.5020 -2.8822 H 0 0 0 0 0 0 -6.6396 4.6686 -3.9490 H 0 0 0 0 0 0 -10.5237 2.8801 -3.5263 H 0 0 0 0 0 0 -10.9464 4.6655 -5.0147 H 0 0 0 0 0 0 -11.0716 5.1247 -3.2983 H 0 0 0 0 0 0 -10.7778 6.3479 -4.5281 H 0 0 0 0 0 0 -4.9230 1.7939 -2.6040 H 0 0 0 0 0 0 -2.1938 2.7746 -4.2740 H 0 0 0 0 0 0 -3.3367 2.6515 -1.6987 H 0 0 0 0 0 0 -1.7610 1.9382 0.0110 H 0 0 0 0 0 0 -0.1927 1.4206 -0.5066 H 0 0 0 0 0 0 0.4706 -0.7628 -0.2255 H 0 0 0 0 0 0 0.0246 -3.1459 0.2266 H 0 0 0 0 0 0 -2.3149 -3.9875 0.3112 H 0 0 0 0 0 0 -4.2061 -2.4236 -0.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02857209 > 14.1387 > 0.000156723 > 1 > ZINC02857209-2822 $$$$ ZINC02857624 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1700 12.1410 13.5465 C 0 0 0 0 0 0 2.3275 10.6201 13.4663 C 0 0 0 0 0 0 2.2107 10.2107 12.1150 O 0 0 0 0 0 0 2.3113 8.9032 11.8078 C 0 0 0 0 0 0 2.5121 8.0216 12.6452 O 0 0 0 0 0 0 2.1579 8.6327 10.3483 C 0 0 0 0 0 0 2.2231 7.3004 9.8808 C 0 0 0 0 0 0 2.0762 7.0106 8.5101 C 0 0 0 0 0 0 1.8453 8.0482 7.5847 C 0 0 0 0 0 0 1.8049 9.3848 8.0406 C 0 0 0 0 0 0 1.9500 9.6735 9.4116 C 0 0 0 0 0 0 1.7592 7.7150 6.2059 N 0 0 0 0 0 0 0.8280 8.0959 5.2907 C 0 0 0 0 0 0 -0.5607 8.9714 5.6128 S 0 0 0 0 0 0 1.1955 7.5848 4.0851 N 0 0 0 0 0 0 0.6042 7.7721 2.8038 C 0 0 0 0 0 0 -0.1104 8.8920 2.2876 C 0 0 0 0 0 0 -0.4418 8.6984 1.0189 N 0 0 0 0 0 0 0.0608 7.4828 0.6978 N 0 0 0 0 0 0 0.7063 6.8923 1.7668 C 0 0 0 0 0 0 -0.1548 6.9528 -0.6377 C 0 0 0 0 0 0 1.0717 6.2170 -1.1507 C 0 0 0 0 0 0 2.1903 6.9437 -1.6050 C 0 0 0 0 0 0 3.3298 6.2615 -2.0695 C 0 0 0 0 0 0 3.3570 4.8533 -2.0815 C 0 0 0 0 0 0 2.2381 4.1114 -1.6271 C 0 0 0 0 0 0 1.1027 4.8066 -1.1656 C 0 0 0 0 0 0 2.1782 2.7356 -1.5987 O 0 0 0 0 0 0 3.2850 2.0067 -2.1090 C 0 0 0 0 0 0 2.9379 12.6461 12.9602 H 0 0 0 0 0 0 1.1968 12.4544 13.1678 H 0 0 0 0 0 0 2.2547 12.4858 14.5770 H 0 0 0 0 0 0 1.5615 10.1300 14.0693 H 0 0 0 0 0 0 3.2991 10.3203 13.8618 H 0 0 0 0 0 0 2.3848 6.4903 10.5785 H 0 0 0 0 0 0 2.1287 5.9833 8.1806 H 0 0 0 0 0 0 1.6559 10.1970 7.3434 H 0 0 0 0 0 0 1.8992 10.7046 9.7307 H 0 0 0 0 0 0 2.4467 7.0468 5.9030 H 0 0 0 0 0 0 1.9850 6.9620 4.0851 H 0 0 0 0 0 0 -0.3839 9.8226 2.7640 H 0 0 0 0 0 0 1.1702 5.9201 1.6856 H 0 0 0 0 0 0 -0.3987 7.7712 -1.3172 H 0 0 0 0 0 0 -1.0207 6.2904 -0.6119 H 0 0 0 0 0 0 2.1756 8.0250 -1.5940 H 0 0 0 0 0 0 4.1863 6.8202 -2.4182 H 0 0 0 0 0 0 4.2489 4.3664 -2.4446 H 0 0 0 0 0 0 0.2487 4.2420 -0.8201 H 0 0 0 0 0 0 4.1902 2.2014 -1.5325 H 0 0 0 0 0 0 3.0748 0.9394 -2.0411 H 0 0 0 0 0 0 3.4668 2.2404 -3.1589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02857624 > 22.3491 > 0.000145656 > 1 > ZINC02857624-2823 $$$$ ZINC02857950 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.6201 1.3454 0.2971 C 0 0 0 0 0 0 2.1146 1.2043 0.0538 C 0 0 0 0 0 0 1.2764 2.3585 -0.0265 C 0 0 0 0 0 0 -0.1185 2.1955 -0.1967 C 0 0 0 0 0 0 -0.6906 0.9166 -0.2809 C 0 0 0 0 0 0 0.1340 -0.2173 -0.2196 C 0 0 0 0 0 0 1.5319 -0.0925 -0.0710 C 0 0 0 0 0 0 2.3338 -1.3327 -0.0550 N 0 3 0 0 0 0 1.9202 -2.2633 0.6290 O 0 0 0 0 0 0 3.3436 -1.3862 -0.7490 O 0 5 0 0 0 0 1.8268 3.7595 0.0220 C 0 0 0 0 0 0 2.8356 4.0896 -0.5980 O 0 0 0 0 0 0 1.1659 4.6005 0.8221 N 0 0 0 0 0 0 1.6536 5.9085 1.0230 N 0 0 0 0 0 0 0.9363 6.9994 1.3700 C 0 0 0 0 0 0 1.7156 8.3719 1.8819 S 0 0 0 0 0 0 -0.3972 6.7598 1.2531 N 0 0 0 0 0 0 -1.5286 7.4907 1.7009 C 0 0 0 0 0 0 -1.6374 8.8979 1.6449 C 0 0 0 0 0 0 -2.8116 9.5377 2.0808 C 0 0 0 0 0 0 -3.9034 8.7766 2.5611 C 0 0 0 0 0 0 -3.7984 7.3720 2.5826 C 0 0 0 0 0 0 -2.6209 6.7152 2.1467 C 0 0 0 0 0 0 -2.4654 5.3407 2.1236 O 0 0 0 0 0 0 -3.5315 4.5404 2.6155 C 0 0 0 0 0 0 -5.0890 9.3181 3.0074 O 0 0 0 0 0 0 -5.2125 10.7330 3.0307 C 0 0 0 0 0 0 4.1458 1.4526 -0.6527 H 0 0 0 0 0 0 3.8618 2.2069 0.9187 H 0 0 0 0 0 0 4.0365 0.4861 0.8219 H 0 0 0 0 0 0 -0.7656 3.0574 -0.2829 H 0 0 0 0 0 0 -1.7575 0.8036 -0.4125 H 0 0 0 0 0 0 -0.3045 -1.2019 -0.3033 H 0 0 0 0 0 0 0.4350 4.3390 1.4667 H 0 0 0 0 0 0 2.6640 5.9375 0.9417 H 0 0 0 0 0 0 -0.6410 5.8374 0.9357 H 0 0 0 0 0 0 -0.8325 9.5052 1.2604 H 0 0 0 0 0 0 -2.8481 10.6150 2.0296 H 0 0 0 0 0 0 -4.6521 6.8186 2.9406 H 0 0 0 0 0 0 -3.2519 3.4888 2.5527 H 0 0 0 0 0 0 -3.7466 4.7615 3.6621 H 0 0 0 0 0 0 -4.4379 4.6756 2.0237 H 0 0 0 0 0 0 -6.1914 11.0023 3.4270 H 0 0 0 0 0 0 -4.4595 11.1889 3.6751 H 0 0 0 0 0 0 -5.1355 11.1563 2.0283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02857950 > 12.4076 > 0.000102682 > 1 > ZINC02857950-2824 $$$$ ZINC02858034 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.7411 -11.4483 4.8490 C 0 0 0 0 0 0 9.4373 -11.0747 5.5596 C 0 0 0 0 0 0 9.0605 -9.7624 5.1810 O 0 0 0 0 0 0 7.9382 -9.2217 5.6927 C 0 0 0 0 0 0 7.1974 -9.8116 6.4813 O 0 0 0 0 0 0 7.6824 -7.8351 5.2040 C 0 0 0 0 0 0 6.5450 -7.1365 5.6682 C 0 0 0 0 0 0 6.2777 -5.8246 5.2300 C 0 0 0 0 0 0 7.1532 -5.1825 4.3314 C 0 0 0 0 0 0 8.2784 -5.8833 3.8434 C 0 0 0 0 0 0 8.5458 -7.1946 4.2830 C 0 0 0 0 0 0 6.8137 -3.8804 3.8778 N 0 0 0 0 0 0 7.5967 -2.7708 3.7899 C 0 0 0 0 0 0 9.1945 -2.6043 4.2084 S 0 0 0 0 0 0 6.9092 -1.7066 3.3205 N 0 0 0 0 0 0 5.5338 -1.6324 3.0193 N 0 0 0 0 0 0 5.1285 -0.8983 1.9779 C 0 0 0 0 0 0 5.9127 -0.3260 1.2243 O 0 0 0 0 0 0 3.6443 -0.7287 1.8406 C 0 0 0 0 0 0 2.7509 -1.7885 2.1688 C 0 0 0 0 0 0 1.3529 -1.6293 2.0258 C 0 0 0 0 0 0 0.8799 -0.4000 1.5425 C 0 0 0 0 0 0 1.7395 0.6248 1.2081 C 0 0 0 0 0 0 3.1304 0.4931 1.3391 C 0 0 0 0 0 0 1.0259 1.6896 0.7637 O 0 0 0 0 0 0 -0.3224 1.3002 0.8225 C 0 0 0 0 0 0 -0.4006 -0.0120 1.3186 O 0 0 0 0 0 0 11.0568 -12.4552 5.1221 H 0 0 0 0 0 0 10.6200 -11.4175 3.7660 H 0 0 0 0 0 0 11.5442 -10.7615 5.1176 H 0 0 0 0 0 0 9.5705 -11.1244 6.6414 H 0 0 0 0 0 0 8.6475 -11.7786 5.2928 H 0 0 0 0 0 0 5.8701 -7.6085 6.3688 H 0 0 0 0 0 0 5.4019 -5.3143 5.6024 H 0 0 0 0 0 0 8.9464 -5.4209 3.1308 H 0 0 0 0 0 0 9.4218 -7.6988 3.9012 H 0 0 0 0 0 0 5.8498 -3.7586 3.6228 H 0 0 0 0 0 0 7.3813 -0.8435 3.0734 H 0 0 0 0 0 0 4.9378 -1.9448 3.7694 H 0 0 0 0 0 0 3.1276 -2.7384 2.5180 H 0 0 0 0 0 0 0.6658 -2.4261 2.2701 H 0 0 0 0 0 0 3.7876 1.3057 1.0629 H 0 0 0 0 0 0 -0.7579 1.3403 -0.1767 H 0 0 0 0 0 0 -0.8700 1.9751 1.4815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02858034 > 2.29764 > 0.000100851 > 1 > ZINC02858034-2825 $$$$ ZINC02858428 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 11.7091 -5.2759 -4.8436 C 0 0 0 0 0 0 11.2588 -4.9465 -3.4177 C 0 0 0 0 0 0 10.3193 -3.8868 -3.4595 O 0 0 0 0 0 0 9.7899 -3.4250 -2.3104 C 0 0 0 0 0 0 10.0689 -3.8828 -1.2007 O 0 0 0 0 0 0 8.8272 -2.3044 -2.5198 C 0 0 0 0 0 0 8.2132 -1.7014 -1.3988 C 0 0 0 0 0 0 7.3037 -0.6387 -1.5628 C 0 0 0 0 0 0 7.0022 -0.1502 -2.8495 C 0 0 0 0 0 0 7.5929 -0.7642 -3.9765 C 0 0 0 0 0 0 8.5047 -1.8253 -3.8122 C 0 0 0 0 0 0 6.0348 0.8835 -2.9534 N 0 0 0 0 0 0 6.0154 1.9851 -3.7542 C 0 0 0 0 0 0 7.2059 2.5440 -4.7676 S 0 0 0 0 0 0 4.8582 2.6712 -3.6178 N 0 0 0 0 0 0 3.7346 2.2680 -2.8718 N 0 0 0 0 0 0 3.2946 3.0149 -1.8542 C 0 0 0 0 0 0 3.6232 4.1885 -1.7018 O 0 0 0 0 0 0 2.3783 2.3190 -0.8474 C 0 0 0 0 0 0 3.0034 1.0430 -0.3657 C 0 0 0 0 0 0 3.9064 0.8890 0.6564 C 0 0 0 0 0 0 4.3380 -0.4588 0.8231 C 0 0 0 0 0 0 3.7584 -1.3153 -0.0750 C 0 0 0 0 0 0 2.6503 -0.4872 -1.1310 S 0 0 0 0 0 0 12.4347 -6.0893 -4.8428 H 0 0 0 0 0 0 10.8641 -5.5815 -5.4609 H 0 0 0 0 0 0 12.1761 -4.4114 -5.3162 H 0 0 0 0 0 0 12.1170 -4.6569 -2.8093 H 0 0 0 0 0 0 10.8072 -5.8241 -2.9527 H 0 0 0 0 0 0 8.4417 -2.0532 -0.4024 H 0 0 0 0 0 0 6.8472 -0.1953 -0.6899 H 0 0 0 0 0 0 7.3534 -0.4289 -4.9753 H 0 0 0 0 0 0 8.9492 -2.2651 -4.6933 H 0 0 0 0 0 0 5.3270 0.8676 -2.2361 H 0 0 0 0 0 0 4.7335 3.5921 -4.0199 H 0 0 0 0 0 0 3.4934 1.2994 -3.0243 H 0 0 0 0 0 0 1.4125 2.1244 -1.3141 H 0 0 0 0 0 0 2.1929 2.9889 -0.0069 H 0 0 0 0 0 0 4.2765 1.6916 1.2799 H 0 0 0 0 0 0 5.0500 -0.7470 1.5842 H 0 0 0 0 0 0 3.9034 -2.3832 -0.1717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC02858428 > -16.0114 > 0.00011833 > 1 > ZINC02858428-2826 $$$$ ZINC02858672 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3572 -4.1346 -5.4165 C 0 0 0 0 0 0 -3.8102 -3.2067 -4.4590 C 0 0 0 0 0 0 -3.1295 -3.0685 -3.2337 C 0 0 0 0 0 0 -1.9920 -3.8579 -2.9624 C 0 0 0 0 0 0 -1.5420 -4.7884 -3.9229 C 0 0 0 0 0 0 -2.2235 -4.9256 -5.1479 C 0 0 0 0 0 0 -1.2621 -3.7130 -1.6421 C 0 0 0 0 0 0 -1.8322 -4.6490 -0.5684 C 0 0 0 0 0 0 -1.1141 -4.4948 0.6970 N 0 0 0 0 0 0 -1.3953 -5.1883 1.8283 C 0 0 0 0 0 0 -2.6070 -6.3313 1.9685 S 0 0 0 0 0 0 -0.5538 -4.7731 2.8120 N 0 0 0 0 0 0 -0.4342 -5.2585 4.1419 C 0 0 0 0 0 0 -0.4014 -4.3184 5.1949 C 0 0 0 0 0 0 -0.2325 -4.7496 6.5260 C 0 0 0 0 0 0 -0.0714 -6.1213 6.8013 C 0 0 0 0 0 0 -0.0956 -7.0667 5.7585 C 0 0 0 0 0 0 -0.2614 -6.6340 4.4280 C 0 0 0 0 0 0 0.1571 -6.6676 8.4939 S 0 0 0 0 0 0 -0.3924 -5.6396 9.3896 O 0 0 0 0 0 0 -0.2839 -8.0661 8.5942 O 0 0 0 0 0 0 1.8738 -6.6609 8.7080 N 0 0 0 0 0 0 2.6848 -7.7195 8.0820 C 0 0 0 0 0 0 3.3771 -7.2041 6.8060 C 0 0 0 0 0 0 4.1079 -6.0161 7.0851 O 0 0 0 0 0 0 3.2700 -4.9656 7.5505 C 0 0 0 0 0 0 2.5786 -5.3772 8.8633 C 0 0 0 0 0 0 -3.8808 -4.2416 -6.3555 H 0 0 0 0 0 0 -4.6821 -2.6024 -4.6636 H 0 0 0 0 0 0 -3.4877 -2.3571 -2.5035 H 0 0 0 0 0 0 -0.6759 -5.4032 -3.7244 H 0 0 0 0 0 0 -1.8780 -5.6400 -5.8811 H 0 0 0 0 0 0 -0.2027 -3.9193 -1.8009 H 0 0 0 0 0 0 -1.3306 -2.6746 -1.3147 H 0 0 0 0 0 0 -2.8918 -4.4349 -0.4163 H 0 0 0 0 0 0 -1.7611 -5.6848 -0.9053 H 0 0 0 0 0 0 -0.3509 -3.8388 0.7029 H 0 0 0 0 0 0 -0.0084 -3.9506 2.6166 H 0 0 0 0 0 0 -0.5230 -3.2640 4.9929 H 0 0 0 0 0 0 -0.2247 -4.0384 7.3391 H 0 0 0 0 0 0 0.0165 -8.1171 5.9850 H 0 0 0 0 0 0 -0.2656 -7.3653 3.6318 H 0 0 0 0 0 0 3.4399 -8.0436 8.7986 H 0 0 0 0 0 0 2.0721 -8.5952 7.8647 H 0 0 0 0 0 0 2.6563 -7.0163 6.0107 H 0 0 0 0 0 0 4.0665 -7.9593 6.4276 H 0 0 0 0 0 0 2.5419 -4.7046 6.7827 H 0 0 0 0 0 0 3.8803 -4.0773 7.7154 H 0 0 0 0 0 0 1.8922 -4.6002 9.2014 H 0 0 0 0 0 0 3.3271 -5.4882 9.6484 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02858672 > 0.135063 > 9.76945e-05 > 1 > ZINC02858672-2827 $$$$ ZINC02858905 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6609 0.7577 2.5047 C 0 0 0 0 0 0 -0.5077 0.3091 2.0221 C 0 0 0 0 0 0 -1.1907 0.8616 0.7877 C 0 0 0 0 0 0 -2.4464 1.5260 1.1122 N 0 0 0 0 0 0 -2.6426 2.7368 1.6846 C 0 0 0 0 0 0 -3.9361 3.0102 1.8879 N 0 0 0 0 0 0 -4.6323 1.9268 1.4125 N 0 0 0 0 0 0 -3.7093 1.0742 0.9666 C 0 0 0 0 0 0 -4.0730 -0.5068 0.2697 S 0 0 0 0 0 0 -5.8913 -0.5046 0.4648 C 0 0 0 0 0 0 -6.5936 -1.7689 -0.0319 C 0 0 0 0 0 0 -7.7955 -1.9013 0.1806 O 0 0 0 0 0 0 -5.8283 -2.6698 -0.6731 N 0 0 0 0 0 0 -6.1744 -3.9246 -1.2459 C 0 0 0 0 0 0 -5.1008 -4.7907 -1.5853 C 0 0 0 0 0 0 -5.3389 -6.0539 -2.1726 C 0 0 0 0 0 0 -6.6701 -6.4216 -2.4156 C 0 0 0 0 0 0 -7.7198 -5.5863 -2.0987 C 0 0 0 0 0 0 -7.5117 -4.3267 -1.5142 C 0 0 0 0 0 0 -8.8911 -6.1800 -2.4429 O 0 0 0 0 0 0 -8.5452 -7.4284 -2.9848 C 0 0 0 0 0 0 -7.1473 -7.5662 -2.9661 O 0 0 0 0 0 0 -1.5875 3.6597 2.1008 C 0 0 0 0 0 0 -0.6638 4.1423 1.1473 C 0 0 0 0 0 0 0.3823 5.0016 1.5355 C 0 0 0 0 0 0 0.5084 5.3884 2.8828 C 0 0 0 0 0 0 -0.4188 4.9273 3.8364 C 0 0 0 0 0 0 -1.4717 4.0749 3.4515 C 0 0 0 0 0 0 -2.3643 3.6730 4.4054 O 0 0 0 0 0 0 1.0984 0.3243 3.3928 H 0 0 0 0 0 0 1.1981 1.5649 2.0273 H 0 0 0 0 0 0 -1.0161 -0.4967 2.5340 H 0 0 0 0 0 0 -0.5357 1.5623 0.2724 H 0 0 0 0 0 0 -1.3687 0.0475 0.0858 H 0 0 0 0 0 0 -6.1386 -0.3715 1.5187 H 0 0 0 0 0 0 -6.3110 0.3475 -0.0711 H 0 0 0 0 0 0 -4.8518 -2.4153 -0.7051 H 0 0 0 0 0 0 -4.0802 -4.4945 -1.3926 H 0 0 0 0 0 0 -4.5266 -6.7174 -2.4287 H 0 0 0 0 0 0 -8.3656 -3.7046 -1.2939 H 0 0 0 0 0 0 -8.9067 -7.4939 -4.0117 H 0 0 0 0 0 0 -8.9996 -8.2224 -2.3909 H 0 0 0 0 0 0 -0.7593 3.8560 0.1105 H 0 0 0 0 0 0 1.0863 5.3660 0.8009 H 0 0 0 0 0 0 1.3090 6.0476 3.1859 H 0 0 0 0 0 0 -0.3290 5.2361 4.8680 H 0 0 0 0 0 0 -3.1851 3.3719 4.0329 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC02858905 > 23.1885 > 7.21211e-05 > 1 > ZINC02858905-2828 $$$$ ZINC02859293 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 12.5589 -7.7882 7.4249 C 0 0 0 0 0 0 11.0700 -7.5520 7.1216 C 0 0 0 0 0 0 10.1747 -8.3120 8.1144 C 0 0 0 0 0 0 10.7489 -6.0515 7.1482 C 0 0 0 0 0 0 10.9084 -5.4182 8.1899 O 0 0 0 0 0 0 10.2820 -5.5253 6.0039 N 0 0 0 0 0 0 9.9239 -4.1788 5.7247 C 0 0 0 0 0 0 10.4733 -3.0704 6.4112 C 0 0 0 0 0 0 10.0930 -1.7610 6.0615 C 0 0 0 0 0 0 9.1757 -1.5439 5.0165 C 0 0 0 0 0 0 8.6445 -2.6368 4.3020 C 0 0 0 0 0 0 9.0081 -3.9520 4.6757 C 0 0 0 0 0 0 7.6814 -2.3703 3.2882 N 0 0 0 0 0 0 7.5988 -2.8715 2.0223 C 0 0 0 0 0 0 8.7591 -3.8496 1.3057 S 0 0 0 0 0 0 6.4293 -2.4228 1.4844 N 0 0 0 0 0 0 5.8916 -2.5532 0.2520 C 0 0 0 0 0 0 6.4219 -3.0382 -0.7447 O 0 0 0 0 0 0 4.5291 -1.9326 0.1359 C 0 0 0 0 0 0 3.5730 -2.0611 1.1848 C 0 0 0 0 0 0 2.2874 -1.4833 1.0691 C 0 0 0 0 0 0 1.9845 -0.7913 -0.1133 C 0 0 0 0 0 0 2.8986 -0.6775 -1.1392 C 0 0 0 0 0 0 4.1802 -1.2420 -1.0514 C 0 0 0 0 0 0 2.3503 0.0277 -2.1600 O 0 0 0 0 0 0 1.0469 0.3507 -1.7478 C 0 0 0 0 0 0 0.8331 -0.1620 -0.4571 O 0 0 0 0 0 0 12.8169 -7.4530 8.4308 H 0 0 0 0 0 0 12.8136 -8.8455 7.3518 H 0 0 0 0 0 0 13.1962 -7.2462 6.7249 H 0 0 0 0 0 0 10.8666 -7.9370 6.1213 H 0 0 0 0 0 0 9.1178 -8.1423 7.9051 H 0 0 0 0 0 0 10.3529 -9.3861 8.0636 H 0 0 0 0 0 0 10.3614 -7.9926 9.1410 H 0 0 0 0 0 0 10.1281 -6.1824 5.2560 H 0 0 0 0 0 0 11.1931 -3.2050 7.2058 H 0 0 0 0 0 0 10.5135 -0.9218 6.5962 H 0 0 0 0 0 0 8.8990 -0.5313 4.7613 H 0 0 0 0 0 0 8.5802 -4.7939 4.1512 H 0 0 0 0 0 0 7.0433 -1.6303 3.5289 H 0 0 0 0 0 0 5.8259 -1.9025 2.0936 H 0 0 0 0 0 0 3.8075 -2.6209 2.0788 H 0 0 0 0 0 0 1.5528 -1.5768 1.8557 H 0 0 0 0 0 0 4.8795 -1.1495 -1.8709 H 0 0 0 0 0 0 0.3263 -0.0875 -2.4396 H 0 0 0 0 0 0 0.9234 1.4343 -1.7380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02859293 > 25.0648 > 7.1345e-05 > 1 > ZINC02859293-2829 $$$$ ZINC02859728 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5164 -0.2023 0.5368 C 0 0 0 0 0 0 0.1388 -0.4993 0.5122 C 0 0 0 0 0 0 -0.7626 0.4281 -0.0456 C 0 0 0 0 0 0 -0.3068 1.6509 -0.5725 C 0 0 0 0 0 0 1.0691 1.9445 -0.5455 C 0 0 0 0 0 0 1.9790 1.0201 0.0074 C 0 0 0 0 0 0 1.6430 3.4390 -1.1853 Cl 0 0 0 0 0 0 -2.5096 0.0537 -0.0473 S 0 0 0 0 0 0 -3.2502 1.2443 -0.4873 O 0 0 0 0 0 0 -2.7158 -1.2501 -0.6902 O 0 0 0 0 0 0 -2.8451 -0.1636 1.6152 N 0 0 1 0 0 0 -2.8166 0.9936 2.5026 C 0 0 0 0 0 0 -3.6281 0.7396 3.7557 C 0 0 0 0 0 0 -4.8453 1.4184 3.9686 C 0 0 0 0 0 0 -5.5980 1.1707 5.1333 C 0 0 0 0 0 0 -5.1522 0.2270 6.0857 C 0 0 0 0 0 0 -3.9224 -0.4335 5.8775 C 0 0 0 0 0 0 -3.1685 -0.1868 4.7136 C 0 0 0 0 0 0 -5.9320 -0.0388 7.3448 C 0 0 0 0 0 0 -5.3733 0.1639 8.4237 O 0 0 0 0 0 0 -7.2076 -0.5073 7.2551 N 0 0 0 0 0 0 -7.8081 -1.0274 6.0114 C 0 0 0 0 0 0 -8.8834 -0.0867 5.4345 C 0 0 0 0 0 0 -10.2611 -0.2412 6.0890 C 0 0 0 0 0 0 -10.2675 0.0400 7.5965 C 0 0 0 0 0 0 -9.4665 -0.9933 8.4036 C 0 0 0 0 0 0 -7.9569 -0.6930 8.5148 C 0 0 0 0 0 0 2.2161 -0.9093 0.9593 H 0 0 0 0 0 0 -0.2375 -1.4303 0.9127 H 0 0 0 0 0 0 -1.0094 2.3550 -0.9938 H 0 0 0 0 0 0 3.0346 1.2520 0.0240 H 0 0 0 0 0 0 -3.6817 -0.7297 1.7439 H 0 0 0 0 0 0 -1.7843 1.2265 2.7666 H 0 0 0 0 0 0 -3.2140 1.8674 1.9831 H 0 0 0 0 0 0 -5.2043 2.1369 3.2451 H 0 0 0 0 0 0 -6.5125 1.7192 5.2992 H 0 0 0 0 0 0 -3.5587 -1.1349 6.6156 H 0 0 0 0 0 0 -2.2342 -0.7076 4.5588 H 0 0 0 0 0 0 -7.0516 -1.2078 5.2475 H 0 0 0 0 0 0 -8.2255 -2.0184 6.1904 H 0 0 0 0 0 0 -8.9917 -0.2959 4.3693 H 0 0 0 0 0 0 -8.5651 0.9527 5.5007 H 0 0 0 0 0 0 -10.6485 -1.2434 5.9002 H 0 0 0 0 0 0 -10.9578 0.4416 5.6008 H 0 0 0 0 0 0 -11.3036 0.0137 7.9368 H 0 0 0 0 0 0 -9.9112 1.0500 7.8043 H 0 0 0 0 0 0 -9.6368 -1.9978 8.0150 H 0 0 0 0 0 0 -9.8662 -1.0142 9.4185 H 0 0 0 0 0 0 -7.4783 -1.4919 9.0841 H 0 0 0 0 0 0 -7.8464 0.2095 9.1203 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02859728 > 6.18682 > 8.267e-05 > 1 > 11_R_8_12_32 > 11_R_8_12_32 > ZINC02859728-2830 $$$$ ZINC02861173 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8086 7.2208 -1.6890 C 0 0 0 0 0 0 1.5245 5.7323 -1.6123 C 0 0 0 0 0 0 2.5601 4.8103 -1.8640 C 0 0 0 0 0 0 2.3019 3.4301 -1.8159 C 0 0 0 0 0 0 1.0100 2.9654 -1.5173 C 0 0 0 0 0 0 -0.0398 3.8743 -1.2506 C 0 0 0 0 0 0 0.2258 5.2705 -1.2931 C 0 0 0 0 0 0 -0.7521 6.1999 -1.0447 O 0 0 0 0 0 0 -0.9509 6.4738 0.3336 C 0 0 0 0 0 0 -1.4159 3.3381 -0.9717 C 0 0 0 0 0 0 -2.4065 3.8135 -1.5217 O 0 0 0 0 0 0 -1.4383 2.3376 -0.0725 N 0 0 0 0 0 0 -2.5377 1.5873 0.4311 C 0 0 0 0 0 0 -2.2351 0.4119 1.1495 C 0 0 0 0 0 0 -3.2662 -0.3807 1.6859 C 0 0 0 0 0 0 -4.6112 -0.0038 1.5189 C 0 0 0 0 0 0 -4.9355 1.1816 0.8177 C 0 0 0 0 0 0 -3.8945 1.9661 0.2756 C 0 0 0 0 0 0 -6.2663 1.6305 0.5955 N 0 0 0 0 0 0 -7.4156 1.2557 1.1793 C 0 0 0 0 0 0 -7.5193 0.4101 2.0667 O 0 0 0 0 0 0 -8.6094 1.9649 0.6780 C 0 0 0 0 0 0 -9.9262 1.8506 1.0315 C 0 0 0 0 0 0 -10.6480 2.7765 0.2269 C 0 0 0 0 0 0 -9.7187 3.3922 -0.5625 C 0 0 0 0 0 0 -8.4718 2.9107 -0.3009 O 0 0 0 0 0 0 3.6980 2.1864 -2.1613 Br 0 0 0 0 0 0 1.0290 7.7278 -2.2589 H 0 0 0 0 0 0 1.8370 7.6531 -0.6890 H 0 0 0 0 0 0 2.7628 7.4213 -2.1765 H 0 0 0 0 0 0 3.5554 5.1545 -2.1037 H 0 0 0 0 0 0 0.8295 1.9005 -1.5180 H 0 0 0 0 0 0 -1.3240 5.5992 0.8670 H 0 0 0 0 0 0 -0.0274 6.8037 0.8110 H 0 0 0 0 0 0 -1.6877 7.2694 0.4430 H 0 0 0 0 0 0 -0.5306 2.0672 0.2679 H 0 0 0 0 0 0 -1.2106 0.0994 1.2912 H 0 0 0 0 0 0 -3.0280 -1.2850 2.2268 H 0 0 0 0 0 0 -5.3749 -0.6440 1.9347 H 0 0 0 0 0 0 -4.1593 2.8698 -0.2510 H 0 0 0 0 0 0 -6.3862 2.3729 -0.0776 H 0 0 0 0 0 0 -10.3107 1.1754 1.7828 H 0 0 0 0 0 0 -11.7116 2.9672 0.2261 H 0 0 0 0 0 0 -9.7701 4.1566 -1.3253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02861173 > 24.2115 > 5.89821e-05 > 1 > ZINC02861173-2831 $$$$ ZINC02861308 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.0909 -0.5161 -7.7732 C 0 0 0 0 0 0 5.5762 -0.7258 -6.3482 C 0 0 0 0 0 0 5.6083 0.5236 -5.6734 O 0 0 0 0 0 0 5.1802 0.5731 -4.3655 C 0 0 0 0 0 0 5.2192 1.8337 -3.7337 C 0 0 0 0 0 0 4.7995 1.9852 -2.3971 C 0 0 0 0 0 0 4.3357 0.8633 -1.6837 C 0 0 0 0 0 0 4.2933 -0.4028 -2.2973 C 0 0 0 0 0 0 4.7124 -0.5495 -3.6349 C 0 0 0 0 0 0 3.7939 1.0384 0.0153 S 0 0 0 0 0 0 4.1337 2.3867 0.5007 O 0 0 0 0 0 0 4.1652 -0.1644 0.7777 O 0 0 0 0 0 0 2.0776 1.0176 -0.0971 N 0 0 0 0 0 0 1.2214 2.0716 0.1477 C 0 0 0 0 0 0 -0.0380 1.6021 -0.0940 C 0 0 0 0 0 0 0.1707 0.2449 -0.4708 C 0 0 0 0 0 0 1.4337 -0.1118 -0.4872 N 0 0 0 0 0 0 -0.7895 -0.6246 -0.7734 N 0 0 0 0 0 0 -1.3015 2.3550 0.0232 C 0 0 0 0 0 0 -1.4788 3.2920 1.0661 C 0 0 0 0 0 0 -2.6767 4.0232 1.1872 C 0 0 0 0 0 0 -3.7190 3.8308 0.2587 C 0 0 0 0 0 0 -3.5519 2.9054 -0.7901 C 0 0 0 0 0 0 -2.3527 2.1775 -0.9047 C 0 0 0 0 0 0 -4.5439 2.7143 -1.6919 F 0 0 0 0 0 0 -5.0124 4.6110 0.3784 C 0 0 0 0 0 0 7.1124 -0.1352 -7.7666 H 0 0 0 0 0 0 6.0849 -1.4515 -8.3328 H 0 0 0 0 0 0 5.4696 0.2007 -8.3105 H 0 0 0 0 0 0 6.2065 -1.4532 -5.8342 H 0 0 0 0 0 0 4.5576 -1.1160 -6.3803 H 0 0 0 0 0 0 5.5762 2.6920 -4.2844 H 0 0 0 0 0 0 4.8345 2.9536 -1.9196 H 0 0 0 0 0 0 3.9298 -1.2522 -1.7357 H 0 0 0 0 0 0 4.6630 -1.5332 -4.0761 H 0 0 0 0 0 0 1.5845 3.0393 0.4603 H 0 0 0 0 0 0 -1.7323 -0.4223 -0.4782 H 0 0 0 0 0 0 -0.5337 -1.5995 -0.8064 H 0 0 0 0 0 0 -0.6938 3.4497 1.7918 H 0 0 0 0 0 0 -2.7898 4.7298 1.9966 H 0 0 0 0 0 0 -2.2430 1.4846 -1.7259 H 0 0 0 0 0 0 -5.8547 3.9271 0.4862 H 0 0 0 0 0 0 -5.0016 5.2791 1.2396 H 0 0 0 0 0 0 -5.1733 5.2102 -0.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02861308 > -2.19783 > 0.00013355 > 1 > ZINC02861308-2832 $$$$ ZINC02861616 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0666 -6.6250 1.0991 C 0 0 0 0 0 0 1.8956 -5.5515 0.4245 C 0 0 0 0 0 0 2.9547 -5.9106 -0.4328 C 0 0 0 0 0 0 3.7223 -4.9110 -1.0593 C 0 0 0 0 0 0 3.4324 -3.5512 -0.8376 C 0 0 0 0 0 0 2.3618 -3.1814 0.0107 C 0 0 0 0 0 0 1.6052 -4.1897 0.6454 C 0 0 0 0 0 0 2.0127 -1.8360 0.2968 N 0 0 0 0 0 0 2.2321 -0.7283 -0.4372 C 0 0 0 0 0 0 2.8659 -0.7053 -1.4900 O 0 0 0 0 0 0 1.6147 0.5762 0.1104 C 0 0 2 0 0 0 1.2853 0.3606 1.1263 H 0 0 0 0 0 0 0.3530 1.0410 -0.6831 C 0 0 1 0 0 0 -0.2564 1.6207 0.0115 H 0 0 0 0 0 0 0.6801 2.0063 -1.7318 N 0 0 0 0 0 0 1.6575 2.9356 -1.6532 C 0 0 0 0 0 0 1.8051 4.1546 -2.7563 S 0 0 0 0 0 0 2.5013 2.7963 -0.6046 N 0 0 0 0 0 0 2.6257 1.7112 0.2685 C 0 0 0 0 0 0 3.5615 1.7433 1.2338 C 0 0 0 0 0 0 -0.5455 -0.0984 -1.1987 C 0 0 0 0 0 0 -0.5407 -0.4468 -2.5721 C 0 0 0 0 0 0 -1.3384 -1.5028 -3.0483 C 0 0 0 0 0 0 -2.1476 -2.2259 -2.1579 C 0 0 0 0 0 0 -2.1693 -1.8991 -0.7903 C 0 0 0 0 0 0 -1.3580 -0.8463 -0.3038 C 0 0 0 0 0 0 -1.3303 -0.5661 1.1339 N 0 3 0 0 0 0 -1.9949 0.3774 1.5442 O 0 0 0 0 0 0 -0.5874 -1.2567 1.8257 O 0 5 0 0 0 0 -2.9682 -2.6379 0.0464 O 0 0 0 0 0 0 -4.2608 -2.0774 0.2283 C 0 0 0 0 0 0 -2.9097 -3.2612 -2.6071 O 0 0 0 0 0 0 0.2072 -6.8809 0.4789 H 0 0 0 0 0 0 1.6551 -7.5288 1.2601 H 0 0 0 0 0 0 0.7022 -6.2848 2.0688 H 0 0 0 0 0 0 3.1844 -6.9511 -0.6132 H 0 0 0 0 0 0 4.5373 -5.1855 -1.7129 H 0 0 0 0 0 0 4.0469 -2.8089 -1.3253 H 0 0 0 0 0 0 0.7876 -3.9226 1.2999 H 0 0 0 0 0 0 1.4243 -1.7160 1.1089 H 0 0 0 0 0 0 0.0612 2.0740 -2.5265 H 0 0 0 0 0 0 3.2036 3.5179 -0.5263 H 0 0 0 0 0 0 3.6663 0.9305 1.9383 H 0 0 0 0 0 0 4.2465 2.5730 1.3352 H 0 0 0 0 0 0 0.0989 0.0665 -3.2763 H 0 0 0 0 0 0 -1.3165 -1.7691 -4.0957 H 0 0 0 0 0 0 -4.8481 -2.7182 0.8861 H 0 0 0 0 0 0 -4.2091 -1.0887 0.6859 H 0 0 0 0 0 0 -4.7943 -1.9922 -0.7197 H 0 0 0 0 0 0 -3.2888 -3.7336 -1.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02861616 > 11_R_9_19_13_12 > 13_R_15_21_11_14 > 32.8285 > 0.000106996 > 1 > 11_R_9_19_13_12 > 13_R_15_21_11_14 > 11_R_9_19_13_12 > 13_R_15_21_11_14 > ZINC02861616-2833 $$$$ ZINC02864282 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.2461 6.8474 1.9101 C 0 0 0 0 0 0 -2.4105 5.5937 1.7551 C 0 0 0 0 0 0 -1.4166 5.5234 0.7601 C 0 0 0 0 0 0 -0.6372 4.3604 0.6232 C 0 0 0 0 0 0 -0.8448 3.2532 1.4748 C 0 0 0 0 0 0 -1.8338 3.3288 2.4849 C 0 0 0 0 0 0 -2.6127 4.4978 2.6170 C 0 0 0 0 0 0 -2.0757 2.1651 3.4318 C 0 0 0 0 0 0 -0.1142 2.1318 1.3401 N 0 0 0 0 0 0 0.5336 1.4318 -0.0957 S 0 0 0 0 0 0 0.7822 0.0240 0.2447 O 0 0 0 0 0 0 1.6376 2.3155 -0.4998 O 0 0 0 0 0 0 -0.8131 1.5520 -1.2856 C 0 0 0 0 0 0 -0.6307 2.3869 -2.4075 C 0 0 0 0 0 0 -1.6608 2.5506 -3.3589 C 0 0 0 0 0 0 -2.8720 1.8410 -3.1902 C 0 0 0 0 0 0 -3.0561 1.0067 -2.0698 C 0 0 0 0 0 0 -2.0361 0.8603 -1.1081 C 0 0 0 0 0 0 -2.3466 -0.1527 0.2585 Cl 0 0 0 0 0 0 -1.4360 3.4368 -4.5489 C 0 0 0 0 0 0 -0.3165 3.5759 -5.0329 O 0 0 0 0 0 0 -2.5110 4.1013 -4.9868 N 0 0 0 0 0 0 -2.4817 5.0510 -6.0871 C 0 0 0 0 0 0 -3.8854 5.4993 -6.4325 C 0 0 0 0 0 0 -4.3182 6.7657 -6.3425 C 0 0 0 0 0 0 -4.2544 6.6035 2.2458 H 0 0 0 0 0 0 -2.7910 7.5132 2.6439 H 0 0 0 0 0 0 -3.3272 7.3834 0.9641 H 0 0 0 0 0 0 -1.2391 6.3621 0.1027 H 0 0 0 0 0 0 0.1313 4.3375 -0.1356 H 0 0 0 0 0 0 -3.3687 4.5576 3.3867 H 0 0 0 0 0 0 -1.1706 1.9397 3.9965 H 0 0 0 0 0 0 -2.8671 2.3906 4.1468 H 0 0 0 0 0 0 -2.3717 1.2748 2.8768 H 0 0 0 0 0 0 -0.2308 1.4475 2.0681 H 0 0 0 0 0 0 0.3075 2.9096 -2.5348 H 0 0 0 0 0 0 -3.6644 1.9216 -3.9207 H 0 0 0 0 0 0 -3.9867 0.4725 -1.9432 H 0 0 0 0 0 0 -3.3760 3.9816 -4.4858 H 0 0 0 0 0 0 -1.8609 5.9067 -5.8146 H 0 0 0 0 0 0 -2.0271 4.5913 -6.9670 H 0 0 0 0 0 0 -4.5644 4.7330 -6.7802 H 0 0 0 0 0 0 -5.3321 7.0283 -6.6083 H 0 0 0 0 0 0 -3.6683 7.5600 -6.0035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02864282 > -20.1247 > 7.28143e-05 > 1 > ZINC02864282-2834 $$$$ ZINC02866361 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.0691 -0.2188 10.0025 C 0 0 0 0 0 0 4.0298 0.1146 8.6228 O 0 0 0 0 0 0 2.8211 0.0448 7.9643 C 0 0 0 0 0 0 2.8264 0.3835 6.5981 C 0 0 0 0 0 0 1.6426 0.3453 5.8312 C 0 0 0 0 0 0 0.4365 -0.0408 6.4548 C 0 0 0 0 0 0 0.4009 -0.3848 7.8188 C 0 0 0 0 0 0 1.6002 -0.3403 8.5723 C 0 0 0 0 0 0 -0.8271 -0.7471 8.3288 O 0 0 0 0 0 0 -0.9088 -1.1021 9.7016 C 0 0 0 0 0 0 1.6689 0.7011 4.4118 C 0 0 0 0 0 0 0.5962 0.6943 3.6041 N 0 0 0 0 0 0 -0.3527 0.4557 3.8307 H 0 0 0 0 0 0 1.0738 1.0791 2.4189 C 0 0 0 0 0 0 2.3824 1.3237 2.4480 N 0 0 0 0 0 0 2.7716 1.0767 3.7507 N 0 0 0 0 0 0 0.0215 1.2225 1.0196 S 0 0 0 0 0 0 1.2598 1.7648 -0.2110 C 0 0 0 0 0 0 0.7097 2.0066 -1.6175 C 0 0 0 0 0 0 1.4802 2.3730 -2.5005 O 0 0 0 0 0 0 -0.6049 1.7974 -1.7947 N 0 0 0 0 0 0 -1.4177 1.9271 -2.9520 C 0 0 0 0 0 0 -0.9523 2.3318 -4.2275 C 0 0 0 0 0 0 -1.8490 2.4268 -5.3103 C 0 0 0 0 0 0 -3.2117 2.1205 -5.1314 C 0 0 0 0 0 0 -3.6782 1.7179 -3.8655 C 0 0 0 0 0 0 -2.7839 1.6224 -2.7830 C 0 0 0 0 0 0 -3.2380 1.2344 -1.5661 F 0 0 0 0 0 0 5.0904 -0.1128 10.3683 H 0 0 0 0 0 0 3.4376 0.4473 10.5919 H 0 0 0 0 0 0 3.7646 -1.2524 10.1718 H 0 0 0 0 0 0 3.7589 0.6770 6.1364 H 0 0 0 0 0 0 -0.4849 -0.0798 5.8952 H 0 0 0 0 0 0 1.5847 -0.6015 9.6171 H 0 0 0 0 0 0 -1.9392 -1.3605 9.9455 H 0 0 0 0 0 0 -0.2896 -1.9715 9.9264 H 0 0 0 0 0 0 -0.6165 -0.2721 10.3464 H 0 0 0 0 0 0 2.0491 1.0153 -0.2791 H 0 0 0 0 0 0 1.7273 2.6877 0.1342 H 0 0 0 0 0 0 -1.0975 1.4973 -0.9635 H 0 0 0 0 0 0 0.0841 2.5749 -4.4044 H 0 0 0 0 0 0 -1.4866 2.7363 -6.2804 H 0 0 0 0 0 0 -3.8973 2.1941 -5.9633 H 0 0 0 0 0 0 -4.7216 1.4812 -3.7199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC02866361 > -26.6945 > 9.95687e-05 > 1 > ZINC02866361-2835 $$$$ ZINC02866385 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.4502 -3.4963 -1.5503 C 0 0 0 0 0 0 -11.0938 -3.1849 -1.8319 O 0 0 0 0 0 0 -10.4097 -2.3735 -0.9527 C 0 0 0 0 0 0 -9.0673 -2.0916 -1.2684 C 0 0 0 0 0 0 -8.2774 -1.2714 -0.4351 C 0 0 0 0 0 0 -8.8533 -0.7287 0.7337 C 0 0 0 0 0 0 -10.1926 -0.9932 1.0747 C 0 0 0 0 0 0 -10.9698 -1.8192 0.2252 C 0 0 0 0 0 0 -10.6561 -0.4144 2.2364 O 0 0 0 0 0 0 -12.0022 -0.6568 2.6197 C 0 0 0 0 0 0 -6.8834 -0.9900 -0.7809 C 0 0 0 0 0 0 -6.0583 -0.2189 -0.0542 N 0 0 0 0 0 0 -6.2550 0.2653 0.8032 H 0 0 0 0 0 0 -4.9072 -0.2409 -0.7294 C 0 0 0 0 0 0 -4.9746 -0.9809 -1.8340 N 0 0 0 0 0 0 -6.2660 -1.4710 -1.8677 N 0 0 0 0 0 0 -3.5001 0.6437 -0.1580 S 0 0 0 0 0 0 -2.2910 0.0829 -1.4097 C 0 0 0 0 0 0 -0.8795 0.6439 -1.2350 C 0 0 0 0 0 0 0.0401 0.1559 -1.8856 O 0 0 0 0 0 0 -0.7376 1.6520 -0.3564 N 0 0 0 0 0 0 0.4271 2.3752 0.0225 C 0 0 0 0 0 0 0.3554 3.1330 1.2117 C 0 0 0 0 0 0 1.4615 3.8884 1.6473 C 0 0 0 0 0 0 2.6488 3.8988 0.8915 C 0 0 0 0 0 0 2.7282 3.1566 -0.3013 C 0 0 0 0 0 0 1.6230 2.4000 -0.7375 C 0 0 0 0 0 0 4.1806 3.1817 -1.2315 Cl 0 0 0 0 0 0 -13.0687 -2.5981 -1.5255 H 0 0 0 0 0 0 -12.8406 -4.1428 -2.3362 H 0 0 0 0 0 0 -12.5486 -4.0314 -0.6049 H 0 0 0 0 0 0 -8.6422 -2.5156 -2.1676 H 0 0 0 0 0 0 -8.2753 -0.0983 1.3911 H 0 0 0 0 0 0 -11.9962 -2.0284 0.4763 H 0 0 0 0 0 0 -12.2102 -0.1336 3.5530 H 0 0 0 0 0 0 -12.7033 -0.2854 1.8711 H 0 0 0 0 0 0 -12.1832 -1.7189 2.7908 H 0 0 0 0 0 0 -2.6448 0.3597 -2.4035 H 0 0 0 0 0 0 -2.2317 -1.0061 -1.3858 H 0 0 0 0 0 0 -1.5898 1.8777 0.1359 H 0 0 0 0 0 0 -0.5475 3.1370 1.8054 H 0 0 0 0 0 0 1.4000 4.4608 2.5614 H 0 0 0 0 0 0 3.4993 4.4774 1.2217 H 0 0 0 0 0 0 1.7176 1.8533 -1.6634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC02866385 > -18.9769 > 0.000106089 > 1 > ZINC02866385-2836 $$$$ ZINC02868208 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.7470 1.4131 -4.3566 C 0 0 0 0 0 0 -7.4178 0.9425 -3.0201 N 0 0 0 0 0 0 -8.2404 0.5336 -2.0305 C 0 0 0 0 0 0 -7.6004 0.1559 -0.9212 N 0 0 0 0 0 0 -6.2649 0.3284 -1.1965 N 0 0 0 0 0 0 -6.2062 0.8009 -2.4448 C 0 0 0 0 0 0 -4.7141 1.2136 -3.2906 S 0 0 0 0 0 0 -3.5069 0.7152 -2.0111 C 0 0 0 0 0 0 -2.0406 0.9082 -2.3994 C 0 0 0 0 0 0 -1.1670 0.4924 -1.6438 O 0 0 0 0 0 0 -1.8033 1.5247 -3.5707 N 0 0 0 0 0 0 -0.5693 1.8452 -4.2019 C 0 0 0 0 0 0 -0.6187 2.1927 -5.5697 C 0 0 0 0 0 0 0.5573 2.5366 -6.2644 C 0 0 0 0 0 0 1.7948 2.5434 -5.5936 C 0 0 0 0 0 0 1.8551 2.2097 -4.2285 C 0 0 0 0 0 0 0.6803 1.8645 -3.5329 C 0 0 0 0 0 0 3.0454 2.2266 -3.5841 F 0 0 0 0 0 0 -9.7343 0.4958 -2.1542 C 0 0 0 0 0 0 -10.1481 -0.8634 -2.7237 C 0 0 0 0 0 0 -10.7696 -0.8949 -3.7844 O 0 0 0 0 0 0 -9.7943 -1.9495 -2.0101 N 0 0 0 0 0 0 -10.0223 -3.3237 -2.2878 C 0 0 0 0 0 0 -9.1950 -4.2600 -1.6309 C 0 0 0 0 0 0 -9.3710 -5.6414 -1.8412 C 0 0 0 0 0 0 -10.3829 -6.0997 -2.7053 C 0 0 0 0 0 0 -11.2208 -5.1742 -3.3553 C 0 0 0 0 0 0 -11.0462 -3.7923 -3.1465 C 0 0 0 0 0 0 -6.9541 1.1513 -5.0573 H 0 0 0 0 0 0 -8.6699 0.9522 -4.7092 H 0 0 0 0 0 0 -7.8678 2.4964 -4.3438 H 0 0 0 0 0 0 -3.6570 -0.3373 -1.7676 H 0 0 0 0 0 0 -3.6931 1.2831 -1.0988 H 0 0 0 0 0 0 -2.6440 1.7443 -4.0855 H 0 0 0 0 0 0 -1.5595 2.1928 -6.1016 H 0 0 0 0 0 0 0.5113 2.7958 -7.3121 H 0 0 0 0 0 0 2.7005 2.8069 -6.1197 H 0 0 0 0 0 0 0.7686 1.6260 -2.4842 H 0 0 0 0 0 0 -10.1889 0.6384 -1.1737 H 0 0 0 0 0 0 -10.0849 1.3055 -2.7941 H 0 0 0 0 0 0 -9.2081 -1.7606 -1.2079 H 0 0 0 0 0 0 -8.4120 -3.9277 -0.9643 H 0 0 0 0 0 0 -8.7287 -6.3499 -1.3386 H 0 0 0 0 0 0 -10.5187 -7.1595 -2.8671 H 0 0 0 0 0 0 -12.0023 -5.5228 -4.0147 H 0 0 0 0 0 0 -11.7151 -3.1111 -3.6509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02868208 > -4.91294 > 8.49683e-05 > 1 > ZINC02868208-2837 $$$$ ZINC02868739 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.5290 -0.5632 0.4221 C 0 0 0 0 0 0 0.2839 -0.8785 -0.1529 C 0 0 0 0 0 0 -0.5476 0.1524 -0.6287 C 0 0 0 0 0 0 -0.1381 1.4960 -0.5284 C 0 0 0 0 0 0 1.1084 1.8232 0.0536 C 0 0 0 0 0 0 1.9429 0.7792 0.5246 C 0 0 0 0 0 0 1.4488 3.2028 0.1088 N 0 0 0 0 0 0 2.4439 3.8291 0.7548 C 0 0 0 0 0 0 3.3425 3.2737 1.3825 O 0 0 0 0 0 0 2.4327 5.3214 0.5999 C 0 0 0 0 0 0 1.2193 6.0474 0.6264 C 0 0 0 0 0 0 1.2314 7.4499 0.5070 C 0 0 0 0 0 0 2.4518 8.1356 0.3621 C 0 0 0 0 0 0 3.6703 7.4261 0.3298 C 0 0 0 0 0 0 3.6533 6.0179 0.4676 C 0 0 0 0 0 0 4.8667 8.1815 0.2095 N 0 0 0 0 0 0 6.0628 7.7909 -0.2635 C 0 0 0 0 0 0 6.2908 6.6842 -0.7467 O 0 0 0 0 0 0 7.1637 8.8593 -0.2225 C 0 0 2 0 0 0 6.7493 9.7500 -0.7004 H 0 0 0 0 0 0 8.4997 8.4851 -0.9219 C 0 0 2 0 0 0 8.3758 7.9875 -1.8852 H 0 0 0 0 0 0 9.2197 7.6521 0.1339 C 0 0 0 0 0 0 9.1228 8.7424 1.1923 C 0 0 2 0 0 0 9.5496 8.5021 2.1671 H 0 0 0 0 0 0 7.6396 9.1316 1.2304 C 0 0 1 0 0 0 7.0715 8.6028 1.9966 H 0 0 0 0 0 0 7.7263 10.6237 1.4814 C 0 0 0 0 0 0 6.8120 11.2966 1.9480 O 0 0 0 0 0 0 8.9135 11.0483 1.0477 O 0 0 0 0 0 0 9.7145 9.9957 0.5229 C 0 0 2 0 0 0 10.7774 10.1389 0.7199 H 0 0 0 0 0 0 9.4097 9.7350 -0.9742 C 0 0 0 0 0 0 -1.1816 2.7413 -1.1223 Cl 0 0 0 0 0 0 2.1728 -1.3519 0.7850 H 0 0 0 0 0 0 -0.0315 -1.9091 -0.2311 H 0 0 0 0 0 0 -1.5028 -0.0858 -1.0729 H 0 0 0 0 0 0 2.9089 0.9771 0.9636 H 0 0 0 0 0 0 0.8147 3.8150 -0.3809 H 0 0 0 0 0 0 0.2739 5.5401 0.7580 H 0 0 0 0 0 0 0.3032 8.0026 0.5339 H 0 0 0 0 0 0 2.4412 9.2124 0.2740 H 0 0 0 0 0 0 4.5733 5.4498 0.4790 H 0 0 0 0 0 0 4.8026 9.1490 0.4862 H 0 0 0 0 0 0 8.6945 6.7358 0.4094 H 0 0 0 0 0 0 10.2474 7.4026 -0.1359 H 0 0 0 0 0 0 10.3310 9.5077 -1.5125 H 0 0 0 0 0 0 8.9418 10.5869 -1.4698 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC02868739 > 19_R_17_26_21_20 > 21_R_19_33_23_22 > 24_R_31_26_23_25 > 26_R_28_19_24_27 > 31_R_30_24_33_32 > 42.6785 > 0.00011412 > 1 > 19_R_17_26_21_20 > 21_R_19_33_23_22 > 24_R_31_26_23_25 > 26_R_28_19_24_27 > 31_R_30_24_33_32 > 19_R_17_26_21_20 > 21_R_19_33_23_22 > 24_R_31_26_23_25 > 26_R_28_19_24_27 > 31_R_30_24_33_32 > ZINC02868739-2838 $$$$ ZINC02868962 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.0800 2.4000 0.5902 C 0 0 0 0 0 0 -0.7153 1.9629 0.0911 C 0 0 0 0 0 0 0.3711 2.8613 0.1473 C 0 0 0 0 0 0 1.6359 2.4597 -0.3190 C 0 0 0 0 0 0 1.8297 1.1651 -0.8327 C 0 0 0 0 0 0 0.7467 0.2654 -0.8862 C 0 0 0 0 0 0 -0.5366 0.6587 -0.4263 C 0 0 0 0 0 0 -1.6432 -0.1602 -0.4502 O 0 0 0 0 0 0 -1.5012 -1.4896 -0.9506 C 0 0 0 0 0 0 -2.8499 -2.2099 -0.8745 C 0 0 0 0 0 0 -2.9483 -3.3548 -1.3094 O 0 0 0 0 0 0 -3.8523 -1.5097 -0.3218 N 0 0 0 0 0 0 -5.2111 -1.8493 -0.0950 C 0 0 0 0 0 0 -5.7880 -3.1096 -0.3864 C 0 0 0 0 0 0 -7.1518 -3.3412 -0.1178 C 0 0 0 0 0 0 -7.9471 -2.3226 0.4420 C 0 0 0 0 0 0 -7.3763 -1.0691 0.7345 C 0 0 0 0 0 0 -6.0144 -0.8360 0.4668 C 0 0 0 0 0 0 -5.4677 0.3720 0.7499 F 0 0 0 0 0 0 3.0042 3.6144 -0.2827 S 0 0 0 0 0 0 2.7008 4.6947 0.6667 O 0 0 0 0 0 0 4.2529 2.8457 -0.1919 O 0 0 0 0 0 0 2.9633 4.2880 -1.8619 N 0 0 2 0 0 0 1.8556 5.1505 -2.2756 C 0 0 0 0 0 0 0.9158 4.3966 -3.2372 C 0 0 0 0 0 0 -0.2187 5.3091 -3.7290 C 0 0 0 0 0 0 0.3349 6.5859 -4.3830 C 0 0 0 0 0 0 1.2773 7.3364 -3.4274 C 0 0 0 0 0 0 2.4124 6.4266 -2.9306 C 0 0 0 0 0 0 -2.8152 2.3370 -0.2126 H 0 0 0 0 0 0 -2.4087 1.7547 1.4054 H 0 0 0 0 0 0 -2.0650 3.4268 0.9566 H 0 0 0 0 0 0 0.2485 3.8607 0.5398 H 0 0 0 0 0 0 2.8095 0.8702 -1.1796 H 0 0 0 0 0 0 0.9301 -0.7209 -1.2844 H 0 0 0 0 0 0 -1.1716 -1.4778 -1.9905 H 0 0 0 0 0 0 -0.7745 -2.0496 -0.3603 H 0 0 0 0 0 0 -3.5873 -0.5773 -0.0318 H 0 0 0 0 0 0 -5.2092 -3.9143 -0.8132 H 0 0 0 0 0 0 -7.5863 -4.3050 -0.3424 H 0 0 0 0 0 0 -8.9926 -2.5028 0.6474 H 0 0 0 0 0 0 -7.9793 -0.2834 1.1646 H 0 0 0 0 0 0 3.2887 3.6266 -2.5628 H 0 0 0 0 0 0 1.2920 5.4463 -1.3884 H 0 0 0 0 0 0 1.4771 4.0289 -4.0973 H 0 0 0 0 0 0 0.4874 3.5206 -2.7496 H 0 0 0 0 0 0 -0.8615 5.5771 -2.8892 H 0 0 0 0 0 0 -0.8482 4.7707 -4.4384 H 0 0 0 0 0 0 -0.4870 7.2377 -4.6825 H 0 0 0 0 0 0 0.8707 6.3276 -5.2976 H 0 0 0 0 0 0 0.7114 7.7109 -2.5731 H 0 0 0 0 0 0 1.6951 8.2117 -3.9260 H 0 0 0 0 0 0 3.0335 6.9702 -2.2167 H 0 0 0 0 0 0 3.0616 6.1663 -3.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02868962 > -8.79469 > 5.39854e-05 > 1 > 23_S_20_24_43 > 23_S_20_24_43 > ZINC02868962-2839 $$$$ ZINC02869320 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.5613 -0.7371 -2.3032 C 0 0 0 0 0 0 -4.2755 -0.3152 -1.6165 C 0 0 0 0 0 0 -3.7667 0.9844 -1.8160 C 0 0 0 0 0 0 -2.5743 1.3856 -1.1842 C 0 0 0 0 0 0 -1.8678 0.4923 -0.3516 C 0 0 0 0 0 0 -2.3880 -0.8087 -0.1445 C 0 0 0 0 0 0 -3.5815 -1.2123 -0.7742 C 0 0 0 0 0 0 -4.1833 -2.8079 -0.4956 Cl 0 0 0 0 0 0 -0.6811 0.9770 0.2657 N 0 0 0 0 0 0 0.3444 0.2846 0.7898 C 0 0 0 0 0 0 0.4247 -0.9423 0.8100 O 0 0 0 0 0 0 1.4799 1.1111 1.3919 C 0 0 0 0 0 0 2.7549 0.4789 1.0875 N 0 0 0 0 0 0 3.7666 1.0409 0.4241 C 0 0 0 0 0 0 3.7839 2.2137 0.0415 O 0 0 0 0 0 0 4.9586 0.0957 0.1390 C 0 0 0 0 0 0 4.9455 -1.0641 0.5559 O 0 0 0 0 0 0 5.9313 0.6886 -0.5696 N 0 0 0 0 0 0 7.1757 0.1850 -1.0338 C 0 0 0 0 0 0 8.0357 1.0943 -1.6838 C 0 0 0 0 0 0 9.2863 0.6754 -2.1774 C 0 0 0 0 0 0 9.7007 -0.6706 -2.0303 C 0 0 0 0 0 0 8.8383 -1.5763 -1.3837 C 0 0 0 0 0 0 7.5875 -1.1606 -0.8891 C 0 0 0 0 0 0 10.9038 -1.1672 -2.4811 O 0 0 0 0 0 0 11.7939 -0.2759 -3.1362 C 0 0 0 0 0 0 -6.3137 -1.0107 -1.5628 H 0 0 0 0 0 0 -5.9692 0.0632 -2.9207 H 0 0 0 0 0 0 -5.3817 -1.6008 -2.9442 H 0 0 0 0 0 0 -4.2888 1.6812 -2.4556 H 0 0 0 0 0 0 -2.2055 2.3868 -1.3550 H 0 0 0 0 0 0 -1.8931 -1.5181 0.5013 H 0 0 0 0 0 0 -0.5596 1.9768 0.2517 H 0 0 0 0 0 0 1.4421 2.1403 1.0302 H 0 0 0 0 0 0 1.3529 1.1454 2.4740 H 0 0 0 0 0 0 2.8383 -0.5166 1.2629 H 0 0 0 0 0 0 5.7096 1.6539 -0.7757 H 0 0 0 0 0 0 7.7450 2.1270 -1.8098 H 0 0 0 0 0 0 9.9100 1.4076 -2.6659 H 0 0 0 0 0 0 9.1409 -2.6065 -1.2662 H 0 0 0 0 0 0 6.9657 -1.8984 -0.4058 H 0 0 0 0 0 0 12.0989 0.5385 -2.4778 H 0 0 0 0 0 0 12.6936 -0.8171 -3.4289 H 0 0 0 0 0 0 11.3488 0.1375 -4.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02869320 > -16.5827 > 0.000103547 > 1 > ZINC02869320-2840 $$$$ ZINC02869597 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.1051 16.1789 -0.3503 C 0 0 0 0 0 0 4.5870 14.9239 -0.7658 O 0 0 0 0 0 0 4.7198 13.8452 0.0815 C 0 0 0 0 0 0 4.1907 12.6208 -0.3681 C 0 0 0 0 0 0 4.2738 11.4547 0.4220 C 0 0 0 0 0 0 4.9007 11.5279 1.6846 C 0 0 0 0 0 0 5.4387 12.7381 2.1602 C 0 0 0 0 0 0 5.3455 13.8985 1.3520 C 0 0 0 0 0 0 6.0288 12.7004 3.4050 O 0 0 0 0 0 0 6.5832 13.9004 3.9248 C 0 0 0 0 0 0 3.7176 10.1910 -0.0634 C 0 0 0 0 0 0 3.7538 9.0319 0.6138 N 0 0 0 0 0 0 4.1487 8.8538 1.5197 H 0 0 0 0 0 0 3.1405 8.1612 -0.1908 C 0 0 0 0 0 0 2.7286 8.7165 -1.3285 N 0 0 0 0 0 0 3.1053 10.0432 -1.2455 N 0 0 0 0 0 0 2.9425 6.4775 0.2725 S 0 0 0 0 0 0 1.9420 5.9128 -1.1499 C 0 0 0 0 0 0 1.5345 4.4397 -1.1042 C 0 0 0 0 0 0 0.6933 4.0304 -1.8996 O 0 0 0 0 0 0 2.1352 3.6791 -0.1719 N 0 0 0 0 0 0 1.9773 2.2976 0.1222 C 0 0 0 0 0 0 1.3782 1.3668 -0.7620 C 0 0 0 0 0 0 1.2738 0.0092 -0.4005 C 0 0 0 0 0 0 1.7700 -0.4326 0.8388 C 0 0 0 0 0 0 2.3751 0.4832 1.7180 C 0 0 0 0 0 0 2.4812 1.8413 1.3597 C 0 0 0 0 0 0 1.6698 -1.7371 1.1842 F 0 0 0 0 0 0 4.9187 16.9194 -1.1281 H 0 0 0 0 0 0 4.6187 16.5293 0.5610 H 0 0 0 0 0 0 6.1834 16.1325 -0.1919 H 0 0 0 0 0 0 3.7139 12.5827 -1.3377 H 0 0 0 0 0 0 4.9797 10.6541 2.3120 H 0 0 0 0 0 0 5.7539 14.8302 1.7059 H 0 0 0 0 0 0 7.3869 14.2763 3.2902 H 0 0 0 0 0 0 5.8223 14.6733 4.0423 H 0 0 0 0 0 0 7.0067 13.7039 4.9097 H 0 0 0 0 0 0 2.4983 6.0817 -2.0726 H 0 0 0 0 0 0 1.0356 6.5166 -1.2107 H 0 0 0 0 0 0 2.7518 4.2013 0.4335 H 0 0 0 0 0 0 0.9961 1.6655 -1.7265 H 0 0 0 0 0 0 0.8140 -0.6967 -1.0759 H 0 0 0 0 0 0 2.7568 0.1383 2.6673 H 0 0 0 0 0 0 2.9489 2.5285 2.0494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02869597 > -24.7454 > 0.000107391 > 1 > ZINC02869597-2841 $$$$ ZINC02870582 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9630 -0.4765 -0.3760 C 0 0 0 0 0 0 0.2784 0.3920 -0.3928 C 0 0 0 0 0 0 0.2420 1.6660 -0.9945 C 0 0 0 0 0 0 1.3964 2.4725 -1.0129 C 0 0 0 0 0 0 2.6073 2.0328 -0.4379 C 0 0 0 0 0 0 2.6223 0.7398 0.1634 C 0 0 0 0 0 0 1.4750 -0.0738 0.1872 C 0 0 0 0 0 0 4.2262 0.4050 0.8087 S 0 0 0 0 0 0 4.7345 2.0021 0.2281 C 0 0 0 0 0 0 3.8081 2.7377 -0.3952 N 0 0 0 0 0 0 6.0177 2.5754 0.3564 N 0 0 0 0 0 0 7.1166 2.0644 0.9333 C 0 0 0 0 0 0 7.1717 0.9591 1.4654 O 0 0 0 0 0 0 8.3740 2.9332 0.9133 C 0 0 0 0 0 0 8.1543 4.5897 0.1798 S 0 0 0 0 0 0 9.8029 5.1663 0.3644 C 0 0 0 0 0 0 10.8511 4.5527 0.9181 N 0 0 0 0 0 0 11.9014 5.4353 0.8060 N 0 0 0 0 0 0 11.4047 6.5134 0.1926 C 0 0 0 0 0 0 10.0822 6.4083 -0.1008 O 0 0 0 0 0 0 12.1369 7.7607 -0.1775 C 0 0 0 0 0 0 12.3543 7.8875 -1.6754 C 0 0 0 0 0 0 13.4423 7.2310 -2.2899 C 0 0 0 0 0 0 13.6443 7.3449 -3.6790 C 0 0 0 0 0 0 12.7605 8.1150 -4.4591 C 0 0 0 0 0 0 11.6731 8.7706 -3.8501 C 0 0 0 0 0 0 11.4696 8.6575 -2.4610 C 0 0 0 0 0 0 -0.9811 -1.1255 -1.2520 H 0 0 0 0 0 0 -0.9901 -1.1028 0.5162 H 0 0 0 0 0 0 -1.8673 0.1332 -0.3830 H 0 0 0 0 0 0 -0.6710 2.0298 -1.4450 H 0 0 0 0 0 0 1.3670 3.4474 -1.4733 H 0 0 0 0 0 0 1.5256 -1.0483 0.6504 H 0 0 0 0 0 0 6.1248 3.4986 -0.0366 H 0 0 0 0 0 0 8.7307 3.0410 1.9384 H 0 0 0 0 0 0 9.1485 2.3980 0.3627 H 0 0 0 0 0 0 11.5780 8.6194 0.1945 H 0 0 0 0 0 0 13.1005 7.7700 0.3330 H 0 0 0 0 0 0 14.1231 6.6330 -1.7001 H 0 0 0 0 0 0 14.4769 6.8394 -4.1468 H 0 0 0 0 0 0 12.9155 8.2010 -5.5251 H 0 0 0 0 0 0 10.9936 9.3589 -4.4498 H 0 0 0 0 0 0 10.6286 9.1605 -2.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02870582 > -23.8698 > 0.000104938 > 1 > ZINC02870582-2842 $$$$ ZINC02871333 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.6301 -6.7200 -2.2152 C 0 0 0 0 0 0 -7.2956 -5.5862 -1.5029 C 0 0 0 0 0 0 -8.6349 -5.4477 -1.2322 C 0 0 0 0 0 0 -8.9829 -3.9677 -0.3780 S 0 0 0 0 0 0 -7.2614 -3.5913 -0.4251 C 0 0 0 0 0 0 -6.5227 -4.5189 -1.0366 N 0 0 0 0 0 0 -6.6104 -2.4568 0.0961 N 0 0 0 0 0 0 -7.1453 -1.4092 0.7398 C 0 0 0 0 0 0 -8.3431 -1.2819 0.9801 O 0 0 0 0 0 0 -6.1799 -0.3148 1.1970 C 0 0 0 0 0 0 -4.4366 -0.5727 0.7115 S 0 0 0 0 0 0 -3.7248 0.8827 1.4124 C 0 0 0 0 0 0 -4.4082 1.7882 2.1130 N 0 0 0 0 0 0 -3.4883 2.7346 2.4908 N 0 0 0 0 0 0 -2.3172 2.3357 1.9821 C 0 0 0 0 0 0 -2.4113 1.1696 1.3013 N 0 0 0 0 0 0 -1.3555 0.4009 0.6546 C 0 0 0 0 0 0 -0.4981 -0.3398 1.6603 C 0 0 0 0 0 0 0.7953 -0.0715 1.8950 C 0 0 0 0 0 0 -1.0845 3.0890 2.2091 C 0 0 0 0 0 0 -0.3327 3.5497 1.1056 C 0 0 0 0 0 0 0.8766 4.2439 1.3032 C 0 0 0 0 0 0 1.3402 4.4865 2.6097 C 0 0 0 0 0 0 0.5878 4.0477 3.7156 C 0 0 0 0 0 0 -0.6265 3.3607 3.5232 C 0 0 0 0 0 0 -1.3376 2.9766 4.6254 O 0 0 0 0 0 0 -6.1153 -6.3717 -3.1108 H 0 0 0 0 0 0 -5.8912 -7.2042 -1.5765 H 0 0 0 0 0 0 -7.3495 -7.4791 -2.5220 H 0 0 0 0 0 0 -9.4409 -6.1215 -1.4800 H 0 0 0 0 0 0 -5.6113 -2.4281 -0.0350 H 0 0 0 0 0 0 -6.2437 -0.2400 2.2832 H 0 0 0 0 0 0 -6.5283 0.6357 0.7911 H 0 0 0 0 0 0 -0.7426 1.0683 0.0509 H 0 0 0 0 0 0 -1.7881 -0.3179 -0.0408 H 0 0 0 0 0 0 -0.9831 -1.1303 2.2167 H 0 0 0 0 0 0 1.3156 0.7138 1.3652 H 0 0 0 0 0 0 1.3553 -0.6343 2.6281 H 0 0 0 0 0 0 -0.6865 3.3740 0.1005 H 0 0 0 0 0 0 1.4475 4.5921 0.4542 H 0 0 0 0 0 0 2.2673 5.0187 2.7669 H 0 0 0 0 0 0 0.9379 4.2468 4.7183 H 0 0 0 0 0 0 -2.2510 2.8043 4.4274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC02871333 > -14.6203 > 8.99663e-05 > 1 > ZINC02871333-2843 $$$$ ZINC02871597 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -2.0541 3.4611 -2.7639 C 0 0 0 0 0 0 -2.1968 2.6881 -1.4453 C 0 0 0 0 0 0 -3.3849 1.7176 -1.4660 C 0 0 0 0 0 0 -0.9674 1.9429 -1.1641 N 0 0 2 0 0 0 0.2038 2.6133 -0.1006 S 0 0 0 0 0 0 1.3729 1.7270 -0.1535 O 0 0 0 0 0 0 0.3195 4.0414 -0.4300 O 0 0 0 0 0 0 -0.5725 2.4614 1.5076 C 0 0 0 0 0 0 -0.5401 3.5475 2.4027 C 0 0 0 0 0 0 -1.1761 3.4403 3.6559 C 0 0 0 0 0 0 -1.8356 2.2453 4.0182 C 0 0 0 0 0 0 -1.8902 1.1706 3.0982 C 0 0 0 0 0 0 -1.2507 1.2755 1.8470 C 0 0 0 0 0 0 -2.5115 2.2036 5.2683 N 0 0 0 0 0 0 -2.4490 1.2531 6.2447 C 0 0 0 0 0 0 -1.3947 -0.0515 6.2316 S 0 0 0 0 0 0 -3.3443 1.5998 7.2127 N 0 0 0 0 0 0 -3.7295 0.9816 8.3505 C 0 0 0 0 0 0 -3.4144 -0.1437 8.7307 O 0 0 0 0 0 0 -4.7302 1.7769 9.1410 C 0 0 0 0 0 0 -4.5965 3.1767 9.2961 C 0 0 0 0 0 0 -5.5388 3.9063 10.0489 C 0 0 0 0 0 0 -6.6291 3.2468 10.6683 C 0 0 0 0 0 0 -6.7472 1.8508 10.5245 C 0 0 0 0 0 0 -5.8050 1.1194 9.7758 C 0 0 0 0 0 0 -7.5955 3.8797 11.4181 O 0 0 0 0 0 0 -7.4758 5.2793 11.6259 C 0 0 0 0 0 0 -2.9508 4.0454 -2.9729 H 0 0 0 0 0 0 -1.2164 4.1592 -2.7247 H 0 0 0 0 0 0 -1.8921 2.7922 -3.6098 H 0 0 0 0 0 0 -2.3605 3.4071 -0.6400 H 0 0 0 0 0 0 -3.4824 1.1939 -0.5143 H 0 0 0 0 0 0 -4.3211 2.2476 -1.6442 H 0 0 0 0 0 0 -3.2758 0.9662 -2.2488 H 0 0 0 0 0 0 -0.4952 1.6165 -2.0055 H 0 0 0 0 0 0 -0.0261 4.4549 2.1198 H 0 0 0 0 0 0 -1.1407 4.2780 4.3371 H 0 0 0 0 0 0 -2.4127 0.2580 3.3485 H 0 0 0 0 0 0 -1.2753 0.4558 1.1438 H 0 0 0 0 0 0 -3.0428 3.0344 5.4674 H 0 0 0 0 0 0 -3.8468 2.4570 7.0783 H 0 0 0 0 0 0 -3.7603 3.7033 8.8594 H 0 0 0 0 0 0 -5.3994 4.9723 10.1451 H 0 0 0 0 0 0 -7.5684 1.3351 11.0014 H 0 0 0 0 0 0 -5.9090 0.0463 9.6881 H 0 0 0 0 0 0 -7.5252 5.8278 10.6843 H 0 0 0 0 0 0 -8.3013 5.6217 12.2498 H 0 0 0 0 0 0 -6.5477 5.5279 12.1423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02871597 > 9.26899 > 0.000108486 > 1 > 4_R_5_2_35 > 4_R_5_2_35 > ZINC02871597-2844 $$$$ ZINC02871777 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1671 2.9680 4.8305 C 0 0 0 0 0 0 -3.2852 2.6956 3.6034 C 0 0 0 0 0 0 -2.4154 1.4426 3.8063 C 0 0 0 0 0 0 -4.1289 2.6140 2.3314 C 0 0 0 0 0 0 -5.0030 1.5189 2.1484 C 0 0 0 0 0 0 -5.8086 1.4276 0.9994 C 0 0 0 0 0 0 -5.7492 2.4338 0.0205 C 0 0 0 0 0 0 -4.8874 3.5321 0.1946 C 0 0 0 0 0 0 -4.0658 3.6284 1.3417 C 0 0 0 0 0 0 -3.2281 4.7049 1.5313 O 0 0 0 0 0 0 -2.3464 5.0533 0.4627 C 0 0 0 0 0 0 -1.0022 4.3277 0.6249 C 0 0 0 0 0 0 -1.2101 2.8882 0.6420 N 0 0 0 0 0 0 -0.4049 1.9702 0.1017 C 0 0 0 0 0 0 0.6382 2.2488 -0.4820 O 0 0 0 0 0 0 -0.8846 0.5566 0.2572 C 0 0 0 0 0 0 -2.2238 0.2509 -0.0790 C 0 0 0 0 0 0 -2.7188 -1.0637 0.0447 C 0 0 0 0 0 0 -1.8673 -2.0876 0.5070 C 0 0 0 0 0 0 -0.5322 -1.7933 0.8393 C 0 0 0 0 0 0 -0.0330 -0.4811 0.7190 C 0 0 0 0 0 0 1.6047 -0.1976 1.1979 Cl 0 0 0 0 0 0 -4.0586 -1.3484 -0.2902 N 0 0 0 0 0 0 -4.7700 -0.8681 -1.3167 C 0 0 0 0 0 0 -6.0264 -1.3253 -1.3257 N 0 0 0 0 0 0 -6.1241 -2.1681 -0.2175 N 0 0 0 0 0 0 -4.9172 -2.1439 0.3572 C 0 0 0 0 0 0 -3.5653 3.0764 5.7331 H 0 0 0 0 0 0 -4.7347 3.8905 4.7022 H 0 0 0 0 0 0 -4.8809 2.1620 5.0019 H 0 0 0 0 0 0 -2.5979 3.5373 3.5162 H 0 0 0 0 0 0 -1.7573 1.2725 2.9556 H 0 0 0 0 0 0 -1.7814 1.5493 4.6870 H 0 0 0 0 0 0 -3.0157 0.5439 3.9466 H 0 0 0 0 0 0 -5.0744 0.7463 2.8996 H 0 0 0 0 0 0 -6.4811 0.5896 0.8713 H 0 0 0 0 0 0 -6.3804 2.3698 -0.8545 H 0 0 0 0 0 0 -4.8850 4.3122 -0.5518 H 0 0 0 0 0 0 -2.1792 6.1298 0.5083 H 0 0 0 0 0 0 -2.7601 4.8579 -0.5261 H 0 0 0 0 0 0 -0.5246 4.6233 1.5595 H 0 0 0 0 0 0 -0.3274 4.6190 -0.1825 H 0 0 0 0 0 0 -2.0488 2.5702 1.1078 H 0 0 0 0 0 0 -2.8774 1.0373 -0.4310 H 0 0 0 0 0 0 -2.2245 -3.1031 0.6011 H 0 0 0 0 0 0 0.1187 -2.5791 1.1947 H 0 0 0 0 0 0 -4.3825 -0.1820 -2.0559 H 0 0 0 0 0 0 -4.6759 -2.6954 1.2544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 48 1 0 0 0 M END > ZINC02871777 > 5.60059 > 0.000125388 > 1 > ZINC02871777-2845 $$$$ ZINC02872135 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.6544 -5.7235 -1.4229 C 0 0 0 0 0 0 -6.5616 -4.9770 -2.2035 C 0 0 1 0 0 0 -6.8475 -4.9443 -3.2563 H 0 0 0 0 0 0 -6.4166 -3.5422 -1.7217 C 0 0 0 0 0 0 -5.9053 -3.2646 -0.4334 C 0 0 0 0 0 0 -5.7543 -1.9332 -0.0021 C 0 0 0 0 0 0 -6.1097 -0.8714 -0.8552 C 0 0 0 0 0 0 -6.6212 -1.1420 -2.1389 C 0 0 0 0 0 0 -6.7754 -2.4741 -2.5704 C 0 0 0 0 0 0 -5.2755 -5.6530 -2.0717 N 0 0 0 0 0 0 -4.7633 -6.5919 -2.9069 C 0 0 0 0 0 0 -5.5541 -7.3873 -4.1285 S 0 0 0 0 0 0 -3.4575 -6.8150 -2.6443 N 0 0 0 0 0 0 -2.6155 -5.9760 -1.8902 N 0 0 0 0 0 0 -1.4371 -6.4129 -1.4368 C 0 0 0 0 0 0 -1.0715 -7.5753 -1.5968 O 0 0 0 0 0 0 -0.5334 -5.4085 -0.7056 C 0 0 0 0 0 0 -1.1510 -4.0861 -0.4821 N 0 0 0 0 0 0 -1.5330 -3.7148 0.7722 C 0 0 0 0 0 0 -1.4929 -4.4604 1.7492 O 0 0 0 0 0 0 -2.0526 -2.3071 0.8938 C 0 0 0 0 0 0 -2.4732 -1.7877 2.1382 C 0 0 0 0 0 0 -2.9501 -0.4646 2.2272 C 0 0 0 0 0 0 -3.0102 0.3433 1.0747 C 0 0 0 0 0 0 -2.5942 -0.1695 -0.1701 C 0 0 0 0 0 0 -2.1159 -1.4935 -0.2608 C 0 0 0 0 0 0 -1.6718 -2.0587 -1.5412 C 0 0 0 0 0 0 -1.2231 -3.2703 -1.6100 N 0 0 0 0 0 0 -8.6151 -5.2180 -1.5240 H 0 0 0 0 0 0 -7.7807 -6.7400 -1.7970 H 0 0 0 0 0 0 -7.4233 -5.7875 -0.3596 H 0 0 0 0 0 0 -5.6376 -4.0700 0.2352 H 0 0 0 0 0 0 -5.3658 -1.7254 0.9848 H 0 0 0 0 0 0 -5.9938 0.1498 -0.5220 H 0 0 0 0 0 0 -6.8986 -0.3278 -2.7929 H 0 0 0 0 0 0 -7.1675 -2.6722 -3.5580 H 0 0 0 0 0 0 -4.6957 -5.3490 -1.3082 H 0 0 0 0 0 0 -2.9264 -7.5437 -3.1089 H 0 0 0 0 0 0 -2.8756 -5.0004 -1.9319 H 0 0 0 0 0 0 0.3678 -5.2764 -1.3053 H 0 0 0 0 0 0 -0.1924 -5.8732 0.2213 H 0 0 0 0 0 0 -2.4259 -2.4038 3.0259 H 0 0 0 0 0 0 -3.2682 -0.0697 3.1819 H 0 0 0 0 0 0 -3.3761 1.3577 1.1461 H 0 0 0 0 0 0 -2.6462 0.4560 -1.0499 H 0 0 0 0 0 0 -1.7204 -1.4459 -2.4421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 M END > ZINC02872135 > 2_S_10_4_1_3 > -14.0986 > 0.000124882 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC02872135-2846 $$$$ ZINC02872155 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.1709 -0.4760 -1.9394 C 0 0 0 0 0 0 -0.0048 0.0727 -0.5135 C 0 0 0 0 0 0 0.8116 -0.7468 0.4998 C 0 0 0 0 0 0 0.3967 1.5529 -0.4547 C 0 0 0 0 0 0 1.5522 1.8738 -0.7247 O 0 0 0 0 0 0 -0.5695 2.4129 -0.0889 N 0 0 0 0 0 0 -0.5097 3.8257 0.0588 C 0 0 0 0 0 0 0.4876 4.6362 -0.5341 C 0 0 0 0 0 0 0.4766 6.0321 -0.3491 C 0 0 0 0 0 0 -0.5415 6.6471 0.4163 C 0 0 0 0 0 0 -1.5358 5.8374 1.0052 C 0 0 0 0 0 0 -1.5251 4.4411 0.8206 C 0 0 0 0 0 0 -0.5491 8.1297 0.6551 C 0 0 0 0 0 0 -1.0193 8.6096 1.6828 O 0 0 0 0 0 0 -0.0554 8.8793 -0.3377 N 0 0 0 0 0 0 -0.0020 10.2885 -0.2263 N 0 0 0 0 0 0 1.1017 11.0520 -0.0525 C 0 0 0 0 0 0 0.9495 12.7069 -0.1029 S 0 0 0 0 0 0 2.1974 10.2700 0.1551 N 0 0 0 0 0 0 3.5038 10.5603 0.3219 C 0 0 0 0 0 0 4.0166 11.6731 0.2257 O 0 0 0 0 0 0 4.3796 9.3900 0.5692 C 0 0 0 0 0 0 5.7459 9.2863 0.5077 C 0 0 0 0 0 0 6.2281 7.9800 0.8213 C 0 0 0 0 0 0 5.2227 7.0998 1.1280 C 0 0 0 0 0 0 3.6582 7.8634 1.0479 S 0 0 0 0 0 0 1.2166 -0.4461 -2.2499 H 0 0 0 0 0 0 -0.1656 -1.5105 -2.0081 H 0 0 0 0 0 0 -0.4026 0.1062 -2.6617 H 0 0 0 0 0 0 -1.0588 -0.0170 -0.2473 H 0 0 0 0 0 0 1.8763 -0.7248 0.2616 H 0 0 0 0 0 0 0.6940 -0.3570 1.5117 H 0 0 0 0 0 0 0.4957 -1.7899 0.5093 H 0 0 0 0 0 0 -1.4441 1.9847 0.1659 H 0 0 0 0 0 0 1.2758 4.2084 -1.1359 H 0 0 0 0 0 0 1.2702 6.6128 -0.7948 H 0 0 0 0 0 0 -2.3103 6.2906 1.6092 H 0 0 0 0 0 0 -2.2996 3.8482 1.2853 H 0 0 0 0 0 0 0.2379 8.5394 -1.2415 H 0 0 0 0 0 0 -0.9234 10.7073 -0.2555 H 0 0 0 0 0 0 2.0010 9.2894 0.2398 H 0 0 0 0 0 0 6.4025 10.1050 0.2477 H 0 0 0 0 0 0 7.2820 7.7388 0.8131 H 0 0 0 0 0 0 5.3048 6.0567 1.4044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02872155 > -8.53689 > 7.26095e-05 > 1 > ZINC02872155-2847 $$$$ ZINC02873674 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.6984 5.7449 2.7674 C 0 0 0 0 0 0 2.5137 5.3362 1.8846 C 0 0 0 0 0 0 2.1035 3.8707 2.0934 C 0 0 0 0 0 0 0.9169 3.4553 1.2109 C 0 0 0 0 0 0 0.5245 2.0304 1.4144 C 0 0 0 0 0 0 -0.3437 1.6517 2.3587 N 0 0 0 0 0 0 -0.5364 0.2776 2.3774 N 0 0 0 0 0 0 0.2006 -0.3429 1.4485 C 0 0 0 0 0 0 1.2278 0.7091 0.4886 S 0 0 0 0 0 0 0.2270 -1.7451 1.2748 N 0 0 0 0 0 0 -0.6694 -2.6562 1.6791 C 0 0 0 0 0 0 -1.7716 -2.4084 2.1608 O 0 0 0 0 0 0 -0.2706 -4.0720 1.3850 C 0 0 0 0 0 0 1.0466 -4.5216 1.6332 C 0 0 0 0 0 0 1.3958 -5.8618 1.3805 C 0 0 0 0 0 0 0.4347 -6.7590 0.8779 C 0 0 0 0 0 0 -0.8811 -6.3227 0.6174 C 0 0 0 0 0 0 -1.2321 -4.9801 0.8929 C 0 0 0 0 0 0 -1.8117 -7.2782 0.1332 N 0 0 0 0 0 0 -2.8748 -7.0793 -0.6637 C 0 0 0 0 0 0 -3.2531 -5.9819 -1.0692 O 0 0 0 0 0 0 -3.6450 -8.3243 -1.0000 C 0 0 0 0 0 0 -2.9849 -9.5550 -1.2319 C 0 0 0 0 0 0 -3.7250 -10.7090 -1.5582 C 0 0 0 0 0 0 -5.1272 -10.6412 -1.6647 C 0 0 0 0 0 0 -5.7896 -9.4172 -1.4533 C 0 0 0 0 0 0 -5.0501 -8.2631 -1.1280 C 0 0 0 0 0 0 3.4609 5.6300 3.8256 H 0 0 0 0 0 0 4.5797 5.1391 2.5542 H 0 0 0 0 0 0 3.9661 6.7888 2.6007 H 0 0 0 0 0 0 2.7724 5.5014 0.8377 H 0 0 0 0 0 0 1.6657 5.9884 2.0988 H 0 0 0 0 0 0 1.8425 3.7103 3.1409 H 0 0 0 0 0 0 2.9542 3.2202 1.8856 H 0 0 0 0 0 0 1.1585 3.6005 0.1578 H 0 0 0 0 0 0 0.0518 4.0852 1.4226 H 0 0 0 0 0 0 1.0042 -2.1116 0.7544 H 0 0 0 0 0 0 1.7894 -3.8517 2.0427 H 0 0 0 0 0 0 2.4004 -6.2058 1.5808 H 0 0 0 0 0 0 0.7203 -7.7841 0.6911 H 0 0 0 0 0 0 -2.2430 -4.6278 0.7365 H 0 0 0 0 0 0 -1.6284 -8.2418 0.3569 H 0 0 0 0 0 0 -1.9083 -9.6239 -1.1783 H 0 0 0 0 0 0 -3.2173 -11.6464 -1.7351 H 0 0 0 0 0 0 -5.6947 -11.5252 -1.9176 H 0 0 0 0 0 0 -6.8649 -9.3603 -1.5444 H 0 0 0 0 0 0 -5.5627 -7.3232 -0.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02873674 > -2.80036 > 9.26122e-05 > 1 > ZINC02873674-2848 $$$$ ZINC02874291 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.3393 4.1158 10.8727 C 0 0 0 0 0 0 1.7300 3.0167 10.0010 C 0 0 0 0 0 0 0.7365 2.3436 10.7605 O 0 0 0 0 0 0 0.0730 1.2891 10.1668 C 0 0 0 0 0 0 0.2865 0.8506 8.8376 C 0 0 0 0 0 0 -0.4335 -0.2459 8.3140 C 0 0 0 0 0 0 -1.3695 -0.9146 9.1300 C 0 0 0 0 0 0 -1.5947 -0.4818 10.4504 C 0 0 0 0 0 0 -0.8748 0.6138 10.9588 C 0 0 0 0 0 0 -1.0759 1.0417 12.2345 O 0 0 0 0 0 0 -0.1680 -0.7330 6.9048 C 0 0 2 0 0 0 -0.9798 -1.3803 6.5658 H 0 0 0 0 0 0 1.0475 -1.5388 6.8723 N 0 0 0 0 0 0 2.2587 -0.9564 6.8113 C 0 0 0 0 0 0 3.1516 -1.1289 7.8874 C 0 0 0 0 0 0 4.4387 -0.5635 7.8370 C 0 0 0 0 0 0 4.8367 0.1710 6.7052 C 0 0 0 0 0 0 3.9426 0.3467 5.6314 C 0 0 0 0 0 0 2.6420 -0.2067 5.6711 C 0 0 0 0 0 0 1.6852 0.0180 4.5705 C 0 0 0 0 0 0 0.3134 0.2707 4.8065 C 0 0 0 0 0 0 -0.5410 0.5121 3.7930 N 0 0 0 0 0 0 0.0101 0.4660 2.5812 C 0 0 0 0 0 0 1.2949 0.2108 2.2843 N 0 0 0 0 0 0 2.1499 -0.0115 3.2955 N 0 0 0 0 0 0 -1.1126 0.7548 1.2266 S 0 0 0 0 0 0 0.0014 0.8125 -0.2061 C 0 0 0 0 0 0 -0.7518 1.1052 -1.4861 C 0 0 0 0 0 0 -0.6173 2.2289 -2.2070 C 0 0 0 0 0 0 -0.2016 0.3933 6.0732 O 0 0 0 0 0 0 3.1101 4.6621 10.3291 H 0 0 0 0 0 0 1.5791 4.8315 11.1862 H 0 0 0 0 0 0 2.7952 3.6953 11.7693 H 0 0 0 0 0 0 2.5105 2.3200 9.6901 H 0 0 0 0 0 0 1.2900 3.4597 9.1060 H 0 0 0 0 0 0 1.0058 1.3336 8.1953 H 0 0 0 0 0 0 -1.9170 -1.7633 8.7479 H 0 0 0 0 0 0 -2.3136 -0.9905 11.0756 H 0 0 0 0 0 0 -0.5070 1.7851 12.3830 H 0 0 0 0 0 0 0.9784 -2.3353 6.2538 H 0 0 0 0 0 0 2.8499 -1.6959 8.7569 H 0 0 0 0 0 0 5.1199 -0.6980 8.6648 H 0 0 0 0 0 0 5.8262 0.6038 6.6612 H 0 0 0 0 0 0 4.2552 0.9220 4.7715 H 0 0 0 0 0 0 0.5189 -0.1421 -0.3071 H 0 0 0 0 0 0 0.7601 1.5777 -0.0358 H 0 0 0 0 0 0 -1.4443 0.3434 -1.8155 H 0 0 0 0 0 0 0.0609 3.0139 -1.9052 H 0 0 0 0 0 0 -1.1880 2.3802 -3.1118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02874291 > 11_R_30_13_6_12 > 15.0679 > 0.000141969 > 1 > 11_R_30_13_6_12 > 11_R_30_13_6_12 > ZINC02874291-2849 $$$$ ZINC02874490 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8566 1.7479 7.1046 C 0 0 0 0 0 0 -2.6019 2.4026 6.9955 O 0 0 0 0 0 0 -1.9657 2.4088 5.7714 C 0 0 0 0 0 0 -2.5018 1.8125 4.6033 C 0 0 0 0 0 0 -1.7957 1.8590 3.3861 C 0 0 0 0 0 0 -0.5387 2.4919 3.3077 C 0 0 0 0 0 0 -0.0055 3.0973 4.4701 C 0 0 0 0 0 0 -0.7112 3.0529 5.6881 C 0 0 0 0 0 0 -0.0247 3.8043 7.0842 Cl 0 0 0 0 0 0 0.1033 2.5090 2.0387 N 0 0 0 0 0 0 1.3890 2.7502 1.7275 C 0 0 0 0 0 0 2.2661 3.0021 2.5485 O 0 0 0 0 0 0 1.7557 2.6923 0.2445 C 0 0 0 0 0 0 0.4962 1.9072 -0.8229 S 0 0 0 0 0 0 1.3419 1.9974 -2.3702 C 0 0 0 0 0 0 2.4721 2.6768 -2.5658 N 0 0 0 0 0 0 2.7764 2.5132 -3.8944 N 0 0 0 0 0 0 1.8109 1.7395 -4.4025 C 0 0 0 0 0 0 0.8773 1.3956 -3.4846 N 0 0 0 0 0 0 -0.3381 0.6125 -3.6670 C 0 0 0 0 0 0 -1.4180 1.4010 -4.3794 C 0 0 0 0 0 0 -1.8853 1.1093 -5.6027 C 0 0 0 0 0 0 1.7840 1.3740 -5.8181 C 0 0 0 0 0 0 1.7700 0.0110 -6.1886 C 0 0 0 0 0 0 1.7054 -0.3609 -7.5455 C 0 0 0 0 0 0 1.6589 0.6310 -8.5428 C 0 0 0 0 0 0 1.6913 1.9916 -8.1834 C 0 0 0 0 0 0 1.7649 2.3685 -6.8284 C 0 0 0 0 0 0 1.8212 3.7002 -6.5262 O 0 0 0 0 0 0 -4.2143 1.8277 8.1311 H 0 0 0 0 0 0 -4.6049 2.2091 6.4588 H 0 0 0 0 0 0 -3.7751 0.6865 6.8663 H 0 0 0 0 0 0 -3.4573 1.3120 4.6140 H 0 0 0 0 0 0 -2.2303 1.3952 2.5124 H 0 0 0 0 0 0 0.9432 3.6116 4.4559 H 0 0 0 0 0 0 -0.4607 2.2486 1.2425 H 0 0 0 0 0 0 2.6965 2.1490 0.1463 H 0 0 0 0 0 0 1.9388 3.7112 -0.0986 H 0 0 0 0 0 0 -0.1011 -0.2945 -4.2210 H 0 0 0 0 0 0 -0.7187 0.2818 -2.7011 H 0 0 0 0 0 0 -1.8211 2.2533 -3.8497 H 0 0 0 0 0 0 -1.5055 0.2705 -6.1686 H 0 0 0 0 0 0 -2.6565 1.7117 -6.0613 H 0 0 0 0 0 0 1.8136 -0.7553 -5.4291 H 0 0 0 0 0 0 1.6938 -1.4057 -7.8220 H 0 0 0 0 0 0 1.6095 0.3510 -9.5853 H 0 0 0 0 0 0 1.6696 2.7521 -8.9509 H 0 0 0 0 0 0 2.1739 3.8622 -5.6587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC02874490 > 17.5289 > 9.79209e-05 > 1 > ZINC02874490-2850 $$$$ ZINC02874593 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9145 -3.5553 -1.6526 C 0 0 0 0 0 0 1.5073 -3.7234 -1.0634 C 0 0 0 0 0 0 1.5205 -3.6834 0.3946 N 0 0 0 0 0 0 1.5419 -2.6110 1.2202 C 0 0 0 0 0 0 1.6012 -2.9519 2.5121 N 0 0 0 0 0 0 1.6039 -4.3244 2.5426 N 0 0 0 0 0 0 1.5548 -4.7114 1.2678 C 0 0 0 0 0 0 1.5677 -6.3956 0.7403 S 0 0 0 0 0 0 1.3479 -7.2111 2.3619 C 0 0 0 0 0 0 1.2551 -8.7355 2.2991 C 0 0 0 0 0 0 0.7917 -9.3438 3.2601 O 0 0 0 0 0 0 1.6970 -9.3109 1.1676 N 0 0 0 0 0 0 1.7395 -10.6797 0.7840 C 0 0 0 0 0 0 1.6582 -11.7444 1.7143 C 0 0 0 0 0 0 1.7255 -13.0808 1.2783 C 0 0 0 0 0 0 1.8820 -13.3695 -0.0888 C 0 0 0 0 0 0 1.9746 -12.3195 -1.0202 C 0 0 0 0 0 0 1.9073 -10.9765 -0.5921 C 0 0 0 0 0 0 2.0104 -9.8666 -1.6254 C 0 0 0 0 0 0 1.5544 -1.2128 0.7947 C 0 0 0 0 0 0 0.4841 -0.7061 0.0248 C 0 0 0 0 0 0 0.4937 0.6299 -0.4208 C 0 0 0 0 0 0 1.5747 1.4701 -0.0947 C 0 0 0 0 0 0 2.6372 0.9781 0.6869 C 0 0 0 0 0 0 2.6276 -0.3544 1.1427 C 0 0 0 0 0 0 3.6659 -0.7836 1.9209 O 0 0 0 0 0 0 3.3547 -2.5993 -1.3654 H 0 0 0 0 0 0 3.5834 -4.3471 -1.3132 H 0 0 0 0 0 0 2.8865 -3.5907 -2.7421 H 0 0 0 0 0 0 1.0708 -4.6654 -1.3957 H 0 0 0 0 0 0 0.8480 -2.9438 -1.4409 H 0 0 0 0 0 0 2.1799 -6.9495 3.0166 H 0 0 0 0 0 0 0.4399 -6.8316 2.8324 H 0 0 0 0 0 0 1.9775 -8.6483 0.4610 H 0 0 0 0 0 0 1.5510 -11.5620 2.7729 H 0 0 0 0 0 0 1.6592 -13.8839 1.9977 H 0 0 0 0 0 0 1.9337 -14.3960 -0.4221 H 0 0 0 0 0 0 2.0978 -12.5541 -2.0675 H 0 0 0 0 0 0 2.8934 -9.2543 -1.4409 H 0 0 0 0 0 0 2.0881 -10.2694 -2.6355 H 0 0 0 0 0 0 1.1270 -9.2281 -1.5893 H 0 0 0 0 0 0 -0.3521 -1.3435 -0.2221 H 0 0 0 0 0 0 -0.3279 1.0113 -1.0105 H 0 0 0 0 0 0 1.5868 2.4958 -0.4343 H 0 0 0 0 0 0 3.4600 1.6283 0.9477 H 0 0 0 0 0 0 3.4413 -1.5458 2.4424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 M END > ZINC02874593 > 11.6348 > 8.82001e-05 > 1 > ZINC02874593-2851 $$$$ ZINC02874719 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.5213 2.8952 -6.0252 C 0 0 0 0 0 0 -6.7365 2.2805 -4.6578 C 0 0 0 0 0 0 -7.5857 1.1659 -4.5064 C 0 0 0 0 0 0 -7.7879 0.5978 -3.2338 C 0 0 0 0 0 0 -7.1404 1.1353 -2.1022 C 0 0 0 0 0 0 -6.3011 2.2606 -2.2554 C 0 0 0 0 0 0 -6.0981 2.8284 -3.5273 C 0 0 0 0 0 0 -7.3377 0.5610 -0.9028 N 0 0 0 0 0 0 -6.2520 0.4557 0.4321 S 0 0 0 0 0 0 -6.7596 -0.6521 1.2533 O 0 0 0 0 0 0 -6.1649 1.8183 0.9787 O 0 0 0 0 0 0 -4.6797 -0.0035 -0.3163 C 0 0 0 0 0 0 -3.6160 0.9189 -0.2371 C 0 0 0 0 0 0 -2.3604 0.6222 -0.8105 C 0 0 0 0 0 0 -2.1859 -0.6090 -1.4844 C 0 0 0 0 0 0 -3.2493 -1.5297 -1.5682 C 0 0 0 0 0 0 -4.5007 -1.2362 -0.9898 C 0 0 0 0 0 0 -5.7708 -2.3969 -1.1645 Cl 0 0 0 0 0 0 -1.2554 1.6364 -0.7413 C 0 0 0 0 0 0 -1.5222 2.8353 -0.7627 O 0 0 0 0 0 0 -0.0293 1.1133 -0.5922 N 0 0 0 0 0 0 1.2434 1.7373 -0.5208 C 0 0 0 0 0 0 1.4520 3.1373 -0.5545 C 0 0 0 0 0 0 2.7564 3.6632 -0.4767 C 0 0 0 0 0 0 3.8555 2.7914 -0.3619 C 0 0 0 0 0 0 3.6534 1.3993 -0.3281 C 0 0 0 0 0 0 2.3455 0.8602 -0.4075 C 0 0 0 0 0 0 2.0670 -0.4932 -0.3833 O 0 0 0 0 0 0 3.1524 -1.3981 -0.2384 C 0 0 0 0 0 0 2.9714 5.1626 -0.5086 C 0 0 0 0 0 0 -7.2601 3.6763 -6.2065 H 0 0 0 0 0 0 -5.5277 3.3382 -6.1008 H 0 0 0 0 0 0 -6.6148 2.1443 -6.8102 H 0 0 0 0 0 0 -8.0865 0.7417 -5.3646 H 0 0 0 0 0 0 -8.4385 -0.2595 -3.1396 H 0 0 0 0 0 0 -5.8121 2.7086 -1.4024 H 0 0 0 0 0 0 -5.4536 3.6902 -3.6263 H 0 0 0 0 0 0 -8.0494 -0.1498 -0.8614 H 0 0 0 0 0 0 -3.7684 1.8645 0.2653 H 0 0 0 0 0 0 -1.2454 -0.8499 -1.9601 H 0 0 0 0 0 0 -3.1118 -2.4644 -2.0925 H 0 0 0 0 0 0 0.0154 0.1082 -0.5311 H 0 0 0 0 0 0 0.6275 3.8286 -0.6367 H 0 0 0 0 0 0 4.8594 3.1864 -0.2980 H 0 0 0 0 0 0 4.5228 0.7667 -0.2403 H 0 0 0 0 0 0 3.8499 -1.3214 -1.0736 H 0 0 0 0 0 0 3.6881 -1.2323 0.6974 H 0 0 0 0 0 0 2.7707 -2.4189 -0.2218 H 0 0 0 0 0 0 2.8660 5.5789 0.4935 H 0 0 0 0 0 0 3.9658 5.4099 -0.8813 H 0 0 0 0 0 0 2.2401 5.6448 -1.1583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02874719 > -6.68813 > 0.000108828 > 1 > ZINC02874719-2852 $$$$ ZINC02875341 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0239 5.0044 -0.9726 C 0 0 0 0 0 0 0.0013 3.6864 -0.1917 C 0 0 0 0 0 0 -0.6278 2.6205 -0.9710 N 0 0 1 0 0 0 -0.5856 1.0088 -0.3843 S 0 0 0 0 0 0 -1.2207 0.1738 -1.4122 O 0 0 0 0 0 0 0.7846 0.7453 0.0780 O 0 0 0 0 0 0 -1.6793 1.0826 1.0323 C 0 0 0 0 0 0 -1.1429 1.1350 2.3326 C 0 0 0 0 0 0 -2.0086 1.2078 3.4420 C 0 0 0 0 0 0 -3.4086 1.2395 3.2561 C 0 0 0 0 0 0 -3.9366 1.1707 1.9426 C 0 0 0 0 0 0 -3.0718 1.0955 0.8326 C 0 0 0 0 0 0 -4.2188 1.2975 4.4205 N 0 0 0 0 0 0 -5.4892 1.7201 4.5579 C 0 0 0 0 0 0 -6.1742 2.1540 3.6351 O 0 0 0 0 0 0 -6.1016 1.6588 5.9655 C 0 0 0 0 0 0 -5.0692 1.4327 7.0660 C 0 0 0 0 0 0 -4.8065 0.1278 7.5379 C 0 0 0 0 0 0 -3.8450 -0.0792 8.5463 C 0 0 0 0 0 0 -3.1453 1.0147 9.0903 C 0 0 0 0 0 0 -3.4082 2.3175 8.6262 C 0 0 0 0 0 0 -4.3689 2.5277 7.6178 C 0 0 0 0 0 0 -1.9659 0.7588 10.3215 Cl 0 0 0 0 0 0 0.4604 5.7994 -0.4047 H 0 0 0 0 0 0 0.5059 4.9098 -1.9215 H 0 0 0 0 0 0 -1.0437 5.3256 -1.1861 H 0 0 0 0 0 0 -0.5167 3.7967 0.7618 H 0 0 0 0 0 0 1.0316 3.4034 0.0325 H 0 0 0 0 0 0 -1.5423 2.8457 -1.3568 H 0 0 0 0 0 0 -0.0712 1.1169 2.4699 H 0 0 0 0 0 0 -1.5849 1.2459 4.4355 H 0 0 0 0 0 0 -5.0020 1.1642 1.7637 H 0 0 0 0 0 0 -3.4688 1.0384 -0.1705 H 0 0 0 0 0 0 -3.7726 1.0514 5.2926 H 0 0 0 0 0 0 -6.6372 2.5899 6.1551 H 0 0 0 0 0 0 -6.8483 0.8644 5.9853 H 0 0 0 0 0 0 -5.3396 -0.7205 7.1313 H 0 0 0 0 0 0 -3.6439 -1.0773 8.9078 H 0 0 0 0 0 0 -2.8724 3.1554 9.0483 H 0 0 0 0 0 0 -4.5641 3.5330 7.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02875341 > -3.52675 > 0.00014128 > 1 > 3_S_4_2_29 > 3_S_4_2_29 > ZINC02875341-2853 $$$$ ZINC02875679 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 8.0228 1.3431 -0.2342 C 0 0 0 0 0 0 6.5638 1.6464 -0.1811 C 0 0 0 0 0 0 5.9614 2.8765 -0.0934 C 0 0 0 0 0 0 4.5405 2.7825 -0.0648 C 0 0 0 0 0 0 4.0656 1.5063 -0.1279 C 0 0 0 0 0 0 5.3769 0.3627 -0.2278 S 0 0 0 0 0 0 2.7535 1.1043 -0.1109 N 0 0 0 0 0 0 1.8862 2.0787 -0.0412 C 0 0 0 0 0 0 2.2427 3.4726 -0.0262 N 0 0 0 0 0 0 3.5465 3.8757 0.0208 C 0 0 0 0 0 0 3.9062 5.0528 0.1033 O 0 0 0 0 0 0 1.1975 4.5172 0.0547 C 0 0 0 0 0 0 0.8701 4.8923 1.4664 C 0 0 0 0 0 0 1.5760 5.4812 2.4790 C 0 0 0 0 0 0 0.7004 5.5392 3.5983 C 0 0 0 0 0 0 -0.4749 4.9788 3.1861 C 0 0 0 0 0 0 -0.3858 4.5780 1.8890 O 0 0 0 0 0 0 0.0859 1.7533 0.0559 S 0 0 0 0 0 0 0.0515 -0.0581 0.1351 C 0 0 0 0 0 0 -1.3646 -0.5176 0.2325 C 0 0 0 0 0 0 -2.2026 -0.6207 1.3080 C 0 0 0 0 0 0 -3.4079 -1.1107 0.7418 C 0 0 0 0 0 0 -3.3519 -1.3016 -0.5589 N 0 0 0 0 0 0 -1.7517 -0.9584 -1.8174 H 0 0 0 0 0 0 -2.0926 -0.9307 -0.8654 N 0 0 0 0 0 0 -4.5745 -1.3972 1.3617 O 0 0 0 0 0 0 8.3179 0.7169 0.6080 H 0 0 0 0 0 0 8.2741 0.8129 -1.1531 H 0 0 0 0 0 0 8.6178 2.2560 -0.1991 H 0 0 0 0 0 0 6.4724 3.8278 -0.0495 H 0 0 0 0 0 0 1.5381 5.4177 -0.4594 H 0 0 0 0 0 0 0.2946 4.2759 -0.5035 H 0 0 0 0 0 0 2.5981 5.8285 2.4176 H 0 0 0 0 0 0 0.9042 5.9405 4.5805 H 0 0 0 0 0 0 -1.4279 4.7947 3.6616 H 0 0 0 0 0 0 0.5357 -0.4763 -0.7481 H 0 0 0 0 0 0 0.6166 -0.3937 1.0054 H 0 0 0 0 0 0 -1.9943 -0.3812 2.3398 H 0 0 0 0 0 0 -5.1896 -1.6968 0.7114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 38 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 26 39 1 0 0 0 M END > ZINC02875679 > -33.33 > 8.36312e-05 > 1 > ZINC02875679-2854 $$$$ ZINC02875776 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 1.9464 1.1004 0.0504 C 0 0 0 0 0 0 1.3167 -0.1469 0.3164 C 0 0 0 0 0 0 0.0025 0.0016 -0.0321 C 0 0 0 0 0 0 -0.2221 1.2630 -0.4937 O 0 0 0 0 0 0 0.9686 1.9187 -0.4391 C 0 0 0 0 0 0 -1.1918 -0.8996 0.0141 C 0 0 0 0 0 0 -1.5493 -1.2975 1.3941 N 0 0 0 0 0 0 -0.8998 -2.3715 1.9317 C 0 0 0 0 0 0 -0.0514 -3.0386 1.3333 O 0 0 0 0 0 0 -1.3102 -2.7179 3.3114 C 0 0 0 0 0 0 -0.8847 -3.7899 4.1450 C 0 0 0 0 0 0 -1.4896 -3.7842 5.3483 C 0 0 0 0 0 0 -2.6090 -2.4686 5.5440 S 0 0 0 0 0 0 -2.2386 -1.9131 3.9180 C 0 0 0 0 0 0 -2.8357 -0.7966 3.3886 N 0 0 0 0 0 0 -2.4692 -0.5070 2.1687 C 0 0 0 0 0 0 -3.1026 0.9814 1.3083 S 0 0 0 0 0 0 -4.0984 1.7540 2.6123 C 0 0 0 0 0 0 -4.7002 3.0143 2.0876 C 0 0 0 0 0 0 -4.1815 4.2735 1.9652 C 0 0 0 0 0 0 -5.2468 5.0153 1.3924 C 0 0 0 0 0 0 -6.3343 4.3091 1.1691 N 0 0 0 0 0 0 -5.9887 3.0780 1.5960 N 0 0 0 0 0 0 -6.6328 2.3000 1.5396 H 0 0 0 0 0 0 -5.2775 6.3248 1.0581 O 0 0 0 0 0 0 -1.0805 -4.8729 6.2542 C 0 0 0 0 0 0 0.0456 -5.5698 5.4425 C 0 0 0 0 0 0 0.0690 -4.9252 4.0244 C 0 0 0 0 0 0 2.9834 1.3654 0.1979 H 0 0 0 0 0 0 1.7673 -1.0462 0.7130 H 0 0 0 0 0 0 0.9469 2.9440 -0.7803 H 0 0 0 0 0 0 -2.0228 -0.4744 -0.5459 H 0 0 0 0 0 0 -0.9624 -1.7880 -0.5770 H 0 0 0 0 0 0 -4.8734 1.0625 2.9446 H 0 0 0 0 0 0 -3.4641 1.9697 3.4729 H 0 0 0 0 0 0 -3.1945 4.6163 2.2370 H 0 0 0 0 0 0 -6.1258 6.5170 0.6917 H 0 0 0 0 0 0 -0.7213 -4.4866 7.2086 H 0 0 0 0 0 0 -1.9160 -5.5478 6.4424 H 0 0 0 0 0 0 1.0026 -5.3851 5.9320 H 0 0 0 0 0 0 -0.0874 -6.6512 5.3997 H 0 0 0 0 0 0 1.0686 -4.5867 3.7494 H 0 0 0 0 0 0 -0.2660 -5.6317 3.2644 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02875776 > -11.1734 > 7.53191e-05 > 1 > ZINC02875776-2855 $$$$ ZINC02875776 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 1.9112 1.1252 0.0281 C 0 0 0 0 0 0 1.2936 -0.1154 0.3482 C 0 0 0 0 0 0 -0.0094 -0.0142 -0.0554 C 0 0 0 0 0 0 -0.2381 1.2116 -0.6033 O 0 0 0 0 0 0 0.9382 1.8926 -0.5461 C 0 0 0 0 0 0 -1.1894 -0.9339 0.0036 C 0 0 0 0 0 0 -1.5438 -1.3191 1.3879 N 0 0 0 0 0 0 -0.8867 -2.3817 1.9381 C 0 0 0 0 0 0 -0.0257 -3.0432 1.3511 O 0 0 0 0 0 0 -1.3060 -2.7252 3.3158 C 0 0 0 0 0 0 -0.8770 -3.7882 4.1591 C 0 0 0 0 0 0 -1.4937 -3.7828 5.3565 C 0 0 0 0 0 0 -2.6291 -2.4783 5.5342 S 0 0 0 0 0 0 -2.2488 -1.9273 3.9090 C 0 0 0 0 0 0 -2.8519 -0.8194 3.3680 N 0 0 0 0 0 0 -2.4762 -0.5317 2.1504 C 0 0 0 0 0 0 -3.1082 0.9509 1.2748 S 0 0 0 0 0 0 -4.1338 1.7246 2.5541 C 0 0 0 0 0 0 -4.7526 3.0144 2.0626 C 0 0 0 0 0 0 -4.2367 4.2495 2.0441 C 0 0 0 0 0 0 -5.2172 5.1314 1.4337 C 0 0 0 0 0 0 -6.2598 4.3459 1.1306 N 0 0 0 0 0 0 -6.0141 3.0509 1.5385 N 0 0 0 0 0 0 -6.5006 2.2563 1.1434 H 0 0 0 0 0 0 -5.1457 6.3369 1.2234 O 0 0 0 0 0 0 -1.0817 -4.8622 6.2721 C 0 0 0 0 0 0 0.0599 -5.5509 5.4752 C 0 0 0 0 0 0 0.0899 -4.9136 4.0539 C 0 0 0 0 0 0 2.9372 1.4189 0.1964 H 0 0 0 0 0 0 1.7450 -0.9796 0.8154 H 0 0 0 0 0 0 0.9117 2.8946 -0.9502 H 0 0 0 0 0 0 -2.0275 -0.5298 -0.5615 H 0 0 0 0 0 0 -0.9455 -1.8262 -0.5758 H 0 0 0 0 0 0 -4.9177 1.0283 2.8547 H 0 0 0 0 0 0 -3.5281 1.9274 3.4385 H 0 0 0 0 0 0 -3.2566 4.5446 2.3871 H 0 0 0 0 0 0 -7.1428 4.6087 0.7175 H 0 0 0 0 0 0 -0.7363 -4.4668 7.2279 H 0 0 0 0 0 0 -1.9118 -5.5450 6.4557 H 0 0 0 0 0 0 1.0099 -5.3528 5.9729 H 0 0 0 0 0 0 -0.0607 -6.6339 5.4371 H 0 0 0 0 0 0 1.0884 -4.5657 3.7866 H 0 0 0 0 0 0 -0.2302 -5.6277 3.2945 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 36 1 0 0 0 20 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02875776 > 31.4009 > 5.38839e-05 > 1 > ZINC02875776-2856 $$$$ ZINC02876560 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5052 0.1227 -0.3819 C 0 0 0 0 0 0 4.3252 1.5137 -0.5189 C 0 0 0 0 0 0 3.0323 2.0654 -0.4587 C 0 0 0 0 0 0 1.9201 1.2270 -0.2557 C 0 0 0 0 0 0 2.0980 -0.1647 -0.1191 C 0 0 0 0 0 0 3.3941 -0.7299 -0.1952 C 0 0 0 0 0 0 3.6105 -2.2083 -0.0350 C 0 0 0 0 0 0 4.6242 -2.6311 0.5163 O 0 0 0 0 0 0 2.6545 -2.9777 -0.5834 N 0 0 0 0 0 0 2.5409 -4.3937 -0.5924 C 0 0 0 0 0 0 1.2516 -4.9402 -0.7803 C 0 0 0 0 0 0 1.0657 -6.3366 -0.8111 C 0 0 0 0 0 0 2.1747 -7.1908 -0.6661 C 0 0 0 0 0 0 3.4672 -6.6617 -0.4988 C 0 0 0 0 0 0 3.6519 -5.2653 -0.4647 C 0 0 0 0 0 0 1.9412 -8.9659 -0.6674 S 0 0 0 0 0 0 0.5650 -9.2721 -1.0838 O 0 0 0 0 0 0 3.0963 -9.5787 -1.3364 O 0 0 0 0 0 0 2.0786 -9.3598 0.9981 N 0 0 2 0 0 0 1.0600 -8.9232 1.9540 C 0 0 0 0 0 0 1.5812 -7.7410 2.7951 C 0 0 0 0 0 0 0.5487 -7.3146 3.8505 C 0 0 0 0 0 0 0.1439 -8.4968 4.7464 C 0 0 0 0 0 0 -0.3738 -9.6773 3.9082 C 0 0 0 0 0 0 0.6557 -10.1067 2.8506 C 0 0 0 0 0 0 2.7868 3.9423 -0.6431 Br 0 0 0 0 0 0 5.5027 -0.2937 -0.4200 H 0 0 0 0 0 0 5.1786 2.1596 -0.6658 H 0 0 0 0 0 0 0.9314 1.6584 -0.1973 H 0 0 0 0 0 0 1.2320 -0.7848 0.0607 H 0 0 0 0 0 0 1.8912 -2.4650 -0.9930 H 0 0 0 0 0 0 0.3907 -4.2971 -0.8930 H 0 0 0 0 0 0 0.0799 -6.7593 -0.9428 H 0 0 0 0 0 0 4.3100 -7.3308 -0.4028 H 0 0 0 0 0 0 4.6570 -4.8864 -0.3492 H 0 0 0 0 0 0 3.0405 -9.2966 1.3236 H 0 0 0 0 0 0 0.1754 -8.6019 1.4003 H 0 0 0 0 0 0 2.5100 -8.0186 3.2958 H 0 0 0 0 0 0 1.8166 -6.8884 2.1577 H 0 0 0 0 0 0 -0.3357 -6.9121 3.3545 H 0 0 0 0 0 0 0.9533 -6.5067 4.4613 H 0 0 0 0 0 0 -0.6214 -8.1813 5.4569 H 0 0 0 0 0 0 1.0007 -8.8175 5.3409 H 0 0 0 0 0 0 -1.3060 -9.3970 3.4157 H 0 0 0 0 0 0 -0.6114 -10.5204 4.5579 H 0 0 0 0 0 0 0.2419 -10.9112 2.2402 H 0 0 0 0 0 0 1.5352 -10.5188 3.3474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02876560 > 1.76199 > 9.43096e-05 > 1 > 19_S_16_20_36 > 19_S_16_20_36 > ZINC02876560-2857 $$$$ ZINC02876637 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.9622 7.4761 4.2979 C 0 0 0 0 0 0 -11.6541 6.0041 4.1140 C 0 0 0 0 0 0 -11.3316 5.5030 2.8366 C 0 0 0 0 0 0 -11.0541 4.1335 2.6677 C 0 0 0 0 0 0 -11.0945 3.2627 3.7729 C 0 0 0 0 0 0 -11.4079 3.7577 5.0577 C 0 0 0 0 0 0 -11.6959 5.1293 5.2195 C 0 0 0 0 0 0 -11.4371 2.9533 6.1343 N 0 0 0 0 0 0 -10.4857 1.5525 6.4557 S 0 0 0 0 0 0 -10.9870 0.5154 5.5415 O 0 0 0 0 0 0 -10.5536 1.3673 7.9118 O 0 0 0 0 0 0 -8.8186 2.0350 5.9751 C 0 0 0 0 0 0 -8.2229 1.3613 4.8888 C 0 0 0 0 0 0 -6.9202 1.6963 4.4600 C 0 0 0 0 0 0 -6.2230 2.7330 5.1222 C 0 0 0 0 0 0 -6.8192 3.4109 6.2042 C 0 0 0 0 0 0 -8.1169 3.0715 6.6375 C 0 0 0 0 0 0 -8.7992 3.9713 7.9473 Cl 0 0 0 0 0 0 -6.3236 0.9880 3.2789 C 0 0 0 0 0 0 -7.0431 0.6228 2.3532 O 0 0 0 0 0 0 -5.0080 0.7362 3.3831 N 0 0 0 0 0 0 -4.1363 0.1161 2.4464 C 0 0 0 0 0 0 -2.9171 -0.3954 2.9367 C 0 0 0 0 0 0 -1.9986 -1.0034 2.0615 C 0 0 0 0 0 0 -2.2844 -1.0978 0.6867 C 0 0 0 0 0 0 -3.4975 -0.5783 0.1724 C 0 0 0 0 0 0 -4.4109 0.0271 1.0596 C 0 0 0 0 0 0 -3.8537 -0.6174 -1.1581 O 0 0 0 0 0 0 -2.9754 -1.2592 -2.0706 C 0 0 0 0 0 0 -13.0358 7.6483 4.2168 H 0 0 0 0 0 0 -11.6309 7.8239 5.2768 H 0 0 0 0 0 0 -11.4601 8.0787 3.5404 H 0 0 0 0 0 0 -11.3019 6.1628 1.9809 H 0 0 0 0 0 0 -10.8152 3.7459 1.6879 H 0 0 0 0 0 0 -10.8933 2.2127 3.6160 H 0 0 0 0 0 0 -11.9428 5.5209 6.1959 H 0 0 0 0 0 0 -11.8040 3.3570 6.9804 H 0 0 0 0 0 0 -8.7745 0.5835 4.3782 H 0 0 0 0 0 0 -5.2387 3.0347 4.7924 H 0 0 0 0 0 0 -6.2859 4.2099 6.6991 H 0 0 0 0 0 0 -4.6015 0.9821 4.2699 H 0 0 0 0 0 0 -2.6766 -0.3353 3.9882 H 0 0 0 0 0 0 -1.0698 -1.3999 2.4451 H 0 0 0 0 0 0 -1.5551 -1.5700 0.0466 H 0 0 0 0 0 0 -5.3243 0.4257 0.6437 H 0 0 0 0 0 0 -2.0079 -0.7573 -2.1125 H 0 0 0 0 0 0 -3.4079 -1.2241 -3.0704 H 0 0 0 0 0 0 -2.8288 -2.3088 -1.8120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02876637 > 7.74551 > 0.00010389 > 1 > ZINC02876637-2858 $$$$ ZINC02876671 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3907 -8.9318 -2.2347 C 0 0 0 0 0 0 0.0712 -9.9571 -1.1395 C 0 0 0 0 0 0 1.2322 -10.9075 -0.8776 C 0 0 0 0 0 0 1.2394 -12.1590 -1.5272 C 0 0 0 0 0 0 2.2875 -13.0695 -1.3073 C 0 0 0 0 0 0 3.3440 -12.7286 -0.4451 C 0 0 0 0 0 0 3.3614 -11.4783 0.2067 C 0 0 0 0 0 0 2.2878 -10.5688 0.0081 C 0 0 0 0 0 0 2.2791 -9.2858 0.6094 N 0 0 0 0 0 0 2.1584 -9.0120 1.9175 C 0 0 0 0 0 0 2.1926 -9.8625 2.8036 O 0 0 0 0 0 0 1.9990 -7.5402 2.2907 C 0 0 0 0 0 0 1.2374 -6.5190 0.9817 S 0 0 0 0 0 0 1.2237 -4.9757 1.8202 C 0 0 0 0 0 0 0.6070 -3.9124 1.3025 N 0 0 0 0 0 0 0.1225 -3.8468 0.4224 H 0 0 0 0 0 0 0.8201 -2.9301 2.1931 C 0 0 0 0 0 0 1.5350 -3.3778 3.2356 N 0 0 0 0 0 0 1.7997 -4.7115 2.9909 N 0 0 0 0 0 0 0.3243 -1.5495 2.0896 C 0 0 0 0 0 0 0.1290 -0.8226 3.2886 C 0 0 0 0 0 0 -0.3563 0.4986 3.2688 C 0 0 0 0 0 0 -0.6568 1.1157 2.0425 C 0 0 0 0 0 0 -0.4693 0.4081 0.8414 C 0 0 0 0 0 0 0.0168 -0.9154 0.8528 C 0 0 0 0 0 0 0.2239 -1.6945 -0.6794 Cl 0 0 0 0 0 0 4.5497 -11.1422 1.0927 C 0 0 0 0 0 0 1.2443 -8.3105 -1.9642 H 0 0 0 0 0 0 0.6256 -9.4277 -3.1770 H 0 0 0 0 0 0 -0.4591 -8.2717 -2.4085 H 0 0 0 0 0 0 -0.8050 -10.5376 -1.4306 H 0 0 0 0 0 0 -0.2119 -9.4515 -0.2157 H 0 0 0 0 0 0 0.4364 -12.4285 -2.1975 H 0 0 0 0 0 0 2.2843 -14.0286 -1.8046 H 0 0 0 0 0 0 4.1490 -13.4324 -0.2915 H 0 0 0 0 0 0 2.1092 -8.5017 -0.0017 H 0 0 0 0 0 0 2.9837 -7.1427 2.5380 H 0 0 0 0 0 0 1.3913 -7.4744 3.1941 H 0 0 0 0 0 0 0.3533 -1.2834 4.2407 H 0 0 0 0 0 0 -0.4966 1.0366 4.1961 H 0 0 0 0 0 0 -1.0283 2.1304 2.0224 H 0 0 0 0 0 0 -0.6974 0.8856 -0.1006 H 0 0 0 0 0 0 4.3000 -11.3178 2.1392 H 0 0 0 0 0 0 5.4131 -11.7595 0.8450 H 0 0 0 0 0 0 4.8469 -10.1003 0.9766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02876671 > -15.6195 > 7.41715e-05 > 1 > ZINC02876671-2859 $$$$ ZINC02876884 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.8829 -1.6262 -7.7077 C 0 0 0 0 0 0 -1.4164 -1.9792 -7.4388 C 0 0 0 0 0 0 -0.5767 -0.7468 -7.0788 C 0 0 0 0 0 0 0.8090 -1.1357 -6.8217 N 0 0 2 0 0 0 1.8694 0.0451 -6.1781 S 0 0 0 0 0 0 1.5781 1.3070 -6.8721 O 0 0 0 0 0 0 3.2137 -0.5442 -6.1991 O 0 0 0 0 0 0 1.3270 0.1817 -4.4808 C 0 0 0 0 0 0 1.2587 -0.9750 -3.6834 C 0 0 0 0 0 0 0.8126 -0.8800 -2.3502 C 0 0 0 0 0 0 0.4288 0.3761 -1.8136 C 0 0 0 0 0 0 0.5009 1.5259 -2.6346 C 0 0 0 0 0 0 0.9470 1.4324 -3.9652 C 0 0 0 0 0 0 0.0337 3.0654 -2.0058 Cl 0 0 0 0 0 0 -0.0199 0.5545 -0.5233 O 0 0 0 0 0 0 -0.1094 -0.5806 0.3365 C 0 0 0 0 0 0 -0.6326 -0.1432 1.7073 C 0 0 0 0 0 0 -0.8284 -0.9944 2.5715 O 0 0 0 0 0 0 -0.8450 1.1762 1.8555 N 0 0 0 0 0 0 -1.3206 1.9217 2.9683 C 0 0 0 0 0 0 -1.5363 3.3022 2.7652 C 0 0 0 0 0 0 -2.0021 4.1177 3.8146 C 0 0 0 0 0 0 -2.2552 3.5597 5.0813 C 0 0 0 0 0 0 -2.0401 2.1856 5.2959 C 0 0 0 0 0 0 -1.5742 1.3684 4.2475 C 0 0 0 0 0 0 -2.9750 -0.9260 -8.5385 H 0 0 0 0 0 0 -3.4572 -2.5178 -7.9610 H 0 0 0 0 0 0 -3.3471 -1.1710 -6.8323 H 0 0 0 0 0 0 -0.9999 -2.4685 -8.3204 H 0 0 0 0 0 0 -1.3667 -2.7081 -6.6284 H 0 0 0 0 0 0 -0.9850 -0.2557 -6.1943 H 0 0 0 0 0 0 -0.5967 -0.0134 -7.8874 H 0 0 0 0 0 0 1.2518 -1.5423 -7.6443 H 0 0 0 0 0 0 1.5518 -1.9260 -4.1053 H 0 0 0 0 0 0 0.7745 -1.7851 -1.7631 H 0 0 0 0 0 0 0.9983 2.3123 -4.5895 H 0 0 0 0 0 0 -0.7933 -1.3244 -0.0750 H 0 0 0 0 0 0 0.8696 -1.0431 0.4699 H 0 0 0 0 0 0 -0.6404 1.7022 1.0172 H 0 0 0 0 0 0 -1.3476 3.7500 1.8000 H 0 0 0 0 0 0 -2.1650 5.1724 3.6471 H 0 0 0 0 0 0 -2.6125 4.1841 5.8876 H 0 0 0 0 0 0 -2.2312 1.7538 6.2675 H 0 0 0 0 0 0 -1.4181 0.3212 4.4560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02876884 > -15.1516 > 5.64841e-05 > 1 > 4_R_5_3_33 > 4_R_5_3_33 > ZINC02876884-2860 $$$$ ZINC02877194 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.5058 3.0848 -5.3326 C 0 0 0 0 0 0 -1.1087 3.3322 -3.9630 C 0 0 0 0 0 0 -1.0233 2.3316 -2.9716 C 0 0 0 0 0 0 -1.5834 2.5540 -1.7013 C 0 0 0 0 0 0 -2.2213 3.7717 -1.4060 C 0 0 0 0 0 0 -2.3083 4.7720 -2.3945 C 0 0 0 0 0 0 -1.7528 4.5605 -3.6834 C 0 0 0 0 0 0 -1.7994 5.4902 -4.6995 O 0 0 0 0 0 0 -2.4315 6.7451 -4.4433 C 0 0 0 0 0 0 -2.3678 7.6172 -5.6993 C 0 0 0 0 0 0 -2.7594 8.7803 -5.6478 O 0 0 0 0 0 0 -1.8632 7.0261 -6.7959 N 0 0 0 0 0 0 -1.6592 7.5413 -8.1055 C 0 0 0 0 0 0 -0.8433 6.7841 -8.9735 C 0 0 0 0 0 0 -0.6019 7.2221 -10.2900 C 0 0 0 0 0 0 -1.1787 8.4179 -10.7551 C 0 0 0 0 0 0 -2.0032 9.1778 -9.9012 C 0 0 0 0 0 0 -2.2445 8.7405 -8.5837 C 0 0 0 0 0 0 -2.7261 10.6421 -10.4622 Cl 0 0 0 0 0 0 -0.9384 8.8258 -12.0239 F 0 0 0 0 0 0 -1.4377 1.2869 -0.4441 S 0 0 0 0 0 0 -2.1146 0.0708 -0.9124 O 0 0 0 0 0 0 -1.7557 1.8776 0.8638 O 0 0 0 0 0 0 0.2445 0.9409 -0.4474 N 0 0 1 0 0 0 1.1811 1.9336 0.0853 C 0 0 0 0 0 0 1.5682 1.5717 1.5259 C 0 0 0 0 0 0 2.4006 2.0283 -0.8405 C 0 0 0 0 0 0 -1.2794 3.1359 -6.0992 H 0 0 0 0 0 0 0.2502 3.8384 -5.5541 H 0 0 0 0 0 0 -0.0342 2.1035 -5.3921 H 0 0 0 0 0 0 -0.5334 1.3883 -3.1658 H 0 0 0 0 0 0 -2.6401 3.9307 -0.4228 H 0 0 0 0 0 0 -2.8077 5.6925 -2.1333 H 0 0 0 0 0 0 -3.4793 6.6034 -4.1744 H 0 0 0 0 0 0 -1.9304 7.2708 -3.6290 H 0 0 0 0 0 0 -1.5520 6.0816 -6.6170 H 0 0 0 0 0 0 -0.3896 5.8627 -8.6377 H 0 0 0 0 0 0 0.0264 6.6434 -10.9505 H 0 0 0 0 0 0 -2.8898 9.3443 -7.9644 H 0 0 0 0 0 0 0.3850 0.0122 -0.0538 H 0 0 0 0 0 0 0.6889 2.9083 0.0965 H 0 0 0 0 0 0 2.2417 2.3183 1.9481 H 0 0 0 0 0 0 0.6899 1.5281 2.1718 H 0 0 0 0 0 0 2.0715 0.6059 1.5798 H 0 0 0 0 0 0 2.1051 2.3077 -1.8525 H 0 0 0 0 0 0 3.1040 2.7826 -0.4861 H 0 0 0 0 0 0 2.9347 1.0793 -0.8997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02877194 > -2.81773 > 6.74171e-05 > 1 > 24_R_21_25_40 > 24_R_21_25_40 > ZINC02877194-2861 $$$$ ZINC02877221 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.6841 -5.9807 -2.1189 C 0 0 0 0 0 0 5.9435 -6.3817 -0.8358 C 0 0 0 0 0 0 6.6408 -5.9217 0.3601 N 0 0 0 0 0 0 7.6920 -6.4802 1.0045 C 0 0 0 0 0 0 8.1082 -5.7521 2.0462 N 0 0 0 0 0 0 7.2774 -4.6607 2.1025 N 0 0 0 0 0 0 6.4277 -4.8039 1.0851 C 0 0 0 0 0 0 5.1525 -3.6503 0.6852 S 0 0 0 0 0 0 5.4774 -2.3924 1.9721 C 0 0 0 0 0 0 4.5464 -1.1796 1.9375 C 0 0 0 0 0 0 4.7466 -0.2571 2.7226 O 0 0 0 0 0 0 3.5584 -1.2055 1.0254 N 0 0 0 0 0 0 2.5456 -0.2489 0.7390 C 0 0 0 0 0 0 2.2133 0.8302 1.5936 C 0 0 0 0 0 0 1.1900 1.7297 1.2380 C 0 0 0 0 0 0 0.4837 1.5656 0.0328 C 0 0 0 0 0 0 0.7881 0.4691 -0.8137 C 0 0 0 0 0 0 1.8198 -0.4210 -0.4595 C 0 0 0 0 0 0 0.0993 0.2570 -1.9867 O 0 0 0 0 0 0 -1.1247 0.9770 -2.0881 C 0 0 0 0 0 0 -0.9010 2.4353 -1.6584 C 0 0 0 0 0 0 -0.4998 2.4710 -0.2935 O 0 0 0 0 0 0 8.3682 -7.7156 0.6134 C 0 0 0 0 0 0 7.6421 -8.9262 0.5674 C 0 0 0 0 0 0 8.2689 -10.1209 0.1629 C 0 0 0 0 0 0 9.6301 -10.1123 -0.1948 C 0 0 0 0 0 0 10.3655 -8.9134 -0.1350 C 0 0 0 0 0 0 9.7455 -7.7181 0.2777 C 0 0 0 0 0 0 10.5028 -6.5825 0.3467 O 0 0 0 0 0 0 6.7817 -4.8973 -2.1980 H 0 0 0 0 0 0 7.6865 -6.4103 -2.1511 H 0 0 0 0 0 0 6.1481 -6.3293 -3.0021 H 0 0 0 0 0 0 5.8270 -7.4631 -0.7934 H 0 0 0 0 0 0 4.9319 -5.9760 -0.8438 H 0 0 0 0 0 0 6.5028 -2.0343 1.8729 H 0 0 0 0 0 0 5.3948 -2.8543 2.9566 H 0 0 0 0 0 0 3.5811 -2.0240 0.4343 H 0 0 0 0 0 0 2.7252 0.9917 2.5301 H 0 0 0 0 0 0 0.9500 2.5553 1.8912 H 0 0 0 0 0 0 2.0438 -1.2427 -1.1231 H 0 0 0 0 0 0 -1.4753 0.9341 -3.1193 H 0 0 0 0 0 0 -1.8862 0.5025 -1.4674 H 0 0 0 0 0 0 -0.1420 2.9115 -2.2807 H 0 0 0 0 0 0 -1.8198 3.0107 -1.7715 H 0 0 0 0 0 0 6.5994 -8.9410 0.8482 H 0 0 0 0 0 0 7.7074 -11.0438 0.1287 H 0 0 0 0 0 0 10.1154 -11.0261 -0.5061 H 0 0 0 0 0 0 11.4138 -8.9110 -0.3973 H 0 0 0 0 0 0 10.1251 -5.9248 0.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 M END > ZINC02877221 > 21.9172 > 8.61549e-05 > 1 > ZINC02877221-2862 $$$$ ZINC02877365 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.8248 -10.4198 6.2024 C 0 0 0 0 0 0 -1.4357 -11.0946 5.1278 C 0 0 0 0 0 0 -1.7099 -10.4068 3.9295 C 0 0 0 0 0 0 -1.3756 -9.0444 3.8001 C 0 0 0 0 0 0 -0.7630 -8.3690 4.8782 C 0 0 0 0 0 0 -0.4890 -9.0577 6.0767 C 0 0 0 0 0 0 -1.7401 -8.2237 2.2751 S 0 0 0 0 0 0 -1.2109 -6.4918 2.4125 C 0 0 0 0 0 0 -1.5047 -5.7171 1.1178 C 0 0 0 0 0 0 -1.0806 -4.2476 1.1804 C 0 0 0 0 0 0 -0.5150 -3.8079 2.1800 O 0 0 0 0 0 0 -1.3500 -3.5185 0.0835 N 0 0 0 0 0 0 -1.0848 -2.1430 -0.1522 C 0 0 0 0 0 0 -0.9956 -1.1825 0.8863 C 0 0 0 0 0 0 -0.7470 0.1708 0.5832 C 0 0 0 0 0 0 -0.5936 0.5682 -0.7575 C 0 0 0 0 0 0 -0.6985 -0.3726 -1.7991 C 0 0 0 0 0 0 -0.9502 -1.7252 -1.4950 C 0 0 0 0 0 0 -0.2332 2.2809 -1.1340 S 0 0 0 0 0 0 -0.3560 2.4941 -2.5833 O 0 0 0 0 0 0 -0.9585 3.1235 -0.1738 O 0 0 0 0 0 0 1.4311 2.4067 -0.7308 N 0 0 2 0 0 0 2.4430 1.7022 -1.5193 C 0 0 0 0 0 0 2.9577 0.4661 -0.7553 C 0 0 0 0 0 0 4.0701 -0.2465 -1.5405 C 0 0 0 0 0 0 5.2209 0.7156 -1.8779 C 0 0 0 0 0 0 4.7082 1.9501 -2.6377 C 0 0 0 0 0 0 3.5946 2.6657 -1.8563 C 0 0 0 0 0 0 -0.6140 -10.9464 7.1223 H 0 0 0 0 0 0 -1.6944 -12.1393 5.2213 H 0 0 0 0 0 0 -2.1786 -10.9253 3.1059 H 0 0 0 0 0 0 -0.4961 -7.3265 4.8073 H 0 0 0 0 0 0 -0.0204 -8.5391 6.9005 H 0 0 0 0 0 0 -0.1425 -6.4645 2.6319 H 0 0 0 0 0 0 -1.7293 -6.0279 3.2529 H 0 0 0 0 0 0 -2.5726 -5.7634 0.9024 H 0 0 0 0 0 0 -0.9882 -6.1940 0.2843 H 0 0 0 0 0 0 -1.7392 -4.0312 -0.6918 H 0 0 0 0 0 0 -1.1221 -1.4627 1.9221 H 0 0 0 0 0 0 -0.6768 0.9072 1.3705 H 0 0 0 0 0 0 -0.5815 -0.0501 -2.8238 H 0 0 0 0 0 0 -1.0267 -2.4375 -2.3039 H 0 0 0 0 0 0 1.5764 2.3949 0.2760 H 0 0 0 0 0 0 1.9907 1.3759 -2.4581 H 0 0 0 0 0 0 3.3436 0.7631 0.2210 H 0 0 0 0 0 0 2.1454 -0.2362 -0.5658 H 0 0 0 0 0 0 3.6584 -0.6618 -2.4614 H 0 0 0 0 0 0 4.4486 -1.0918 -0.9644 H 0 0 0 0 0 0 5.9758 0.1997 -2.4729 H 0 0 0 0 0 0 5.7173 1.0311 -0.9590 H 0 0 0 0 0 0 4.3301 1.6484 -3.6156 H 0 0 0 0 0 0 5.5310 2.6405 -2.8266 H 0 0 0 0 0 0 3.2171 3.5063 -2.4409 H 0 0 0 0 0 0 4.0093 3.0894 -0.9405 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02877365 > -6.0321 > 9.50948e-05 > 1 > 22_S_19_23_43 > 22_S_19_23_43 > ZINC02877365-2863 $$$$ ZINC02877526 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4445 4.2593 -1.1923 C 0 0 0 0 0 0 1.5990 3.6897 -0.0637 C 0 0 0 0 0 0 0.4525 4.3941 0.3607 C 0 0 0 0 0 0 -0.3455 3.8926 1.4054 C 0 0 0 0 0 0 -0.0028 2.6796 2.0296 C 0 0 0 0 0 0 1.1385 1.9695 1.6122 C 0 0 0 0 0 0 1.9530 2.4726 0.5697 C 0 0 0 0 0 0 3.1005 1.7860 0.0932 N 0 0 0 0 0 0 3.9171 0.9328 0.7386 C 0 0 0 0 0 0 3.7444 0.5331 1.8888 O 0 0 0 0 0 0 5.1375 0.4364 -0.0418 C 0 0 0 0 0 0 5.9124 1.6253 -0.5295 C 0 0 0 0 0 0 5.6649 2.2154 -1.7021 N 0 0 0 0 0 0 6.5519 3.2623 -1.7756 N 0 0 0 0 0 0 7.2689 3.2148 -0.6490 C 0 0 0 0 0 0 6.9033 2.2117 0.1753 N 0 0 0 0 0 0 7.4360 1.8585 1.4820 C 0 0 0 0 0 0 8.5694 4.3340 -0.2424 S 0 0 0 0 0 0 8.4669 5.4427 -1.6916 C 0 0 0 0 0 0 9.4624 6.6035 -1.6878 C 0 0 0 0 0 0 9.4071 7.4329 -2.5915 O 0 0 0 0 0 0 10.3469 6.6364 -0.6779 N 0 0 0 0 0 0 11.3851 7.5595 -0.3837 C 0 0 0 0 0 0 11.7152 8.6869 -1.1757 C 0 0 0 0 0 0 12.7688 9.5390 -0.7889 C 0 0 0 0 0 0 13.4994 9.2751 0.3856 C 0 0 0 0 0 0 13.1752 8.1553 1.1749 C 0 0 0 0 0 0 12.1233 7.3032 0.7899 C 0 0 0 0 0 0 11.8153 6.2257 1.5526 F 0 0 0 0 0 0 2.4348 3.5910 -2.0538 H 0 0 0 0 0 0 2.0714 5.2301 -1.5190 H 0 0 0 0 0 0 3.4779 4.3933 -0.8697 H 0 0 0 0 0 0 0.1776 5.3255 -0.1128 H 0 0 0 0 0 0 -1.2220 4.4369 1.7262 H 0 0 0 0 0 0 -0.6163 2.2893 2.8283 H 0 0 0 0 0 0 1.3684 1.0345 2.1010 H 0 0 0 0 0 0 3.4244 2.0783 -0.8190 H 0 0 0 0 0 0 5.7639 -0.1995 0.5837 H 0 0 0 0 0 0 4.8110 -0.1639 -0.8912 H 0 0 0 0 0 0 8.2408 1.1327 1.3654 H 0 0 0 0 0 0 7.8251 2.7426 1.9872 H 0 0 0 0 0 0 6.6540 1.4317 2.1106 H 0 0 0 0 0 0 8.6270 4.8619 -2.6007 H 0 0 0 0 0 0 7.4611 5.8599 -1.7524 H 0 0 0 0 0 0 10.2515 5.8816 -0.0108 H 0 0 0 0 0 0 11.1796 8.9220 -2.0825 H 0 0 0 0 0 0 13.0147 10.3974 -1.3978 H 0 0 0 0 0 0 14.3068 9.9301 0.6802 H 0 0 0 0 0 0 13.7307 7.9455 2.0767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC02877526 > -17.5597 > 8.4601e-05 > 1 > ZINC02877526-2864 $$$$ ZINC02877647 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -8.7951 4.0983 3.0583 C 0 0 0 0 0 0 -7.7138 3.3772 2.4858 O 0 0 0 0 0 0 -7.9956 2.2040 1.8208 C 0 0 0 0 0 0 -9.2790 1.6103 1.7608 C 0 0 0 0 0 0 -9.4677 0.4027 1.0639 C 0 0 0 0 0 0 -8.3846 -0.2249 0.4215 C 0 0 0 0 0 0 -7.0943 0.3538 0.4607 C 0 0 0 0 0 0 -6.9197 1.5670 1.1719 C 0 0 0 0 0 0 -5.9727 -0.2910 -0.1656 N 0 0 0 0 0 0 -5.9502 -1.7594 -0.2960 C 0 0 0 0 0 0 -5.8458 -2.4532 1.0743 C 0 0 0 0 0 0 -5.7577 -3.9792 0.9447 C 0 0 0 0 0 0 -5.6893 -4.6845 2.3048 C 0 0 0 0 0 0 -5.5822 -6.0743 2.0907 O 0 0 0 0 0 0 -5.0205 0.4060 -0.8512 C 0 0 0 0 0 0 -5.3821 1.4833 -2.0829 S 0 0 0 0 0 0 -3.8224 0.1231 -0.2754 N 0 0 0 0 0 0 -2.5671 0.4953 -0.5820 C 0 0 0 0 0 0 -2.2028 1.1784 -1.5352 O 0 0 0 0 0 0 -1.5462 -0.0353 0.3809 C 0 0 0 0 0 0 -1.6986 0.2188 1.7651 C 0 0 0 0 0 0 -0.7210 -0.2094 2.6830 C 0 0 0 0 0 0 0.4224 -0.8879 2.2248 C 0 0 0 0 0 0 0.5812 -1.1465 0.8500 C 0 0 0 0 0 0 -0.3991 -0.7358 -0.0811 C 0 0 0 0 0 0 -0.2195 -1.0864 -1.5013 N 0 3 0 0 0 0 0.8738 -0.8599 -2.0064 O 0 0 0 0 0 0 -1.1449 -1.6601 -2.0675 O 0 5 0 0 0 0 -9.5354 4.3722 2.3053 H 0 0 0 0 0 0 -9.2792 3.5272 3.8514 H 0 0 0 0 0 0 -8.4183 5.0208 3.5000 H 0 0 0 0 0 0 -10.1346 2.0602 2.2407 H 0 0 0 0 0 0 -10.4502 -0.0438 1.0187 H 0 0 0 0 0 0 -8.5715 -1.1451 -0.1098 H 0 0 0 0 0 0 -5.9480 2.0342 1.2292 H 0 0 0 0 0 0 -6.8363 -2.0986 -0.8319 H 0 0 0 0 0 0 -5.1159 -2.0821 -0.9234 H 0 0 0 0 0 0 -4.9701 -2.0874 1.6111 H 0 0 0 0 0 0 -6.7111 -2.1969 1.6873 H 0 0 0 0 0 0 -6.6224 -4.3489 0.3912 H 0 0 0 0 0 0 -4.8800 -4.2454 0.3537 H 0 0 0 0 0 0 -4.8277 -4.3395 2.8783 H 0 0 0 0 0 0 -6.5838 -4.4749 2.8936 H 0 0 0 0 0 0 -5.5709 -6.5195 2.9256 H 0 0 0 0 0 0 -3.8885 -0.5017 0.5083 H 0 0 0 0 0 0 -2.5533 0.7724 2.1296 H 0 0 0 0 0 0 -0.8383 -0.0024 3.7379 H 0 0 0 0 0 0 1.1796 -1.2096 2.9262 H 0 0 0 0 0 0 1.4568 -1.6753 0.4999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02877647 > 28.1154 > 0.000133243 > 1 > ZINC02877647-2865 $$$$ ZINC02877927 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.6317 3.3159 -2.9693 C 0 0 0 0 0 0 -0.9079 3.1689 -1.6268 C 0 0 0 0 0 0 -0.7255 1.7553 -1.2986 N 0 0 1 0 0 0 0.2212 1.3206 0.0652 S 0 0 0 0 0 0 0.2848 -0.1471 0.0770 O 0 0 0 0 0 0 1.4417 2.1390 0.0304 O 0 0 0 0 0 0 -0.8035 1.8513 1.4352 C 0 0 0 0 0 0 -0.5805 3.1079 2.0304 C 0 0 0 0 0 0 -1.3969 3.5274 3.0997 C 0 0 0 0 0 0 -2.4313 2.6899 3.5706 C 0 0 0 0 0 0 -2.6453 1.4294 2.9719 C 0 0 0 0 0 0 -1.8305 1.0085 1.9019 C 0 0 0 0 0 0 -3.3024 3.1376 4.7292 C 0 0 0 0 0 0 -2.7129 2.7138 6.0865 C 0 0 0 0 0 0 -3.5567 3.1655 7.2808 C 0 0 0 0 0 0 -4.6816 3.6278 7.1032 O 0 0 0 0 0 0 -2.9790 3.0268 8.4851 N 0 0 0 0 0 0 -3.4870 3.3832 9.7691 C 0 0 0 0 0 0 -4.8765 3.3867 10.0496 C 0 0 0 0 0 0 -5.3501 3.7215 11.3313 C 0 0 0 0 0 0 -4.4426 4.0485 12.3531 C 0 0 0 0 0 0 -3.0602 4.0334 12.0911 C 0 0 0 0 0 0 -2.5688 3.6971 10.8086 C 0 0 0 0 0 0 -1.0597 3.6882 10.5593 C 0 0 0 0 0 0 -0.3629 3.9087 11.6748 F 0 0 0 0 0 0 -0.6867 2.5068 10.0638 F 0 0 0 0 0 0 -0.7447 4.6330 9.6737 F 0 0 0 0 0 0 -1.7546 4.3678 -3.2288 H 0 0 0 0 0 0 -1.0673 2.8432 -3.7742 H 0 0 0 0 0 0 -2.6238 2.8644 -2.9425 H 0 0 0 0 0 0 -1.4721 3.6592 -0.8324 H 0 0 0 0 0 0 0.0693 3.6534 -1.6738 H 0 0 0 0 0 0 -1.5667 1.1854 -1.3539 H 0 0 0 0 0 0 0.2158 3.7393 1.6632 H 0 0 0 0 0 0 -1.2237 4.4911 3.5577 H 0 0 0 0 0 0 -3.4310 0.7806 3.3328 H 0 0 0 0 0 0 -1.9809 0.0433 1.4401 H 0 0 0 0 0 0 -3.4214 4.2218 4.6925 H 0 0 0 0 0 0 -4.3036 2.7207 4.6059 H 0 0 0 0 0 0 -2.6171 1.6282 6.1234 H 0 0 0 0 0 0 -1.7088 3.1266 6.1901 H 0 0 0 0 0 0 -2.0191 2.7115 8.4717 H 0 0 0 0 0 0 -5.6011 3.1279 9.2913 H 0 0 0 0 0 0 -6.4129 3.7253 11.5279 H 0 0 0 0 0 0 -4.8057 4.3074 13.3378 H 0 0 0 0 0 0 -2.3732 4.2836 12.8860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC02877927 > 2.33712 > 0.000106415 > 1 > 3_S_4_2_33 > 3_S_4_2_33 > ZINC02877927-2866 $$$$ ZINC02878116 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1265 -8.5069 2.0317 C 0 0 0 0 0 0 0.0425 -7.1178 2.1959 C 0 0 0 0 0 0 0.1558 -6.2716 1.0703 C 0 0 0 0 0 0 0.1266 -6.8399 -0.2250 C 0 0 0 0 0 0 -0.0415 -8.2281 -0.3883 C 0 0 0 0 0 0 -0.1726 -9.0614 0.7383 C 0 0 0 0 0 0 -0.0837 -8.9051 -1.9733 Cl 0 0 0 0 0 0 0.3513 -4.7963 1.2645 C 0 0 0 0 0 0 0.9836 -4.3763 2.2310 O 0 0 0 0 0 0 -0.2576 -4.0239 0.3481 N 0 0 0 0 0 0 -0.2546 -2.6087 0.2251 C 0 0 0 0 0 0 -0.0209 -1.7316 1.3143 C 0 0 0 0 0 0 -0.0478 -0.3361 1.1214 C 0 0 0 0 0 0 -0.3134 0.1868 -0.1571 C 0 0 0 0 0 0 -0.5637 -0.6726 -1.2431 C 0 0 0 0 0 0 -0.5396 -2.0679 -1.0488 C 0 0 0 0 0 0 -0.3055 1.9600 -0.4047 S 0 0 0 0 0 0 -0.8447 2.2644 -1.7379 O 0 0 0 0 0 0 -0.8511 2.5932 0.8031 O 0 0 0 0 0 0 1.3724 2.3238 -0.4288 N 0 0 2 0 0 0 2.2194 1.8617 -1.5292 C 0 0 0 0 0 0 3.0864 0.6694 -1.0783 C 0 0 0 0 0 0 4.0309 0.2153 -2.2024 C 0 0 0 0 0 0 4.9039 1.3778 -2.7030 C 0 0 0 0 0 0 4.0402 2.5686 -3.1504 C 0 0 0 0 0 0 3.0931 3.0256 -2.0292 C 0 0 0 0 0 0 -0.2164 -9.1467 2.8979 H 0 0 0 0 0 0 0.0859 -6.6970 3.1919 H 0 0 0 0 0 0 0.2479 -6.2259 -1.1050 H 0 0 0 0 0 0 -0.3000 -10.1263 0.6088 H 0 0 0 0 0 0 -0.7316 -4.5338 -0.3791 H 0 0 0 0 0 0 0.1717 -2.1050 2.3095 H 0 0 0 0 0 0 0.1288 0.3371 1.9477 H 0 0 0 0 0 0 -0.7699 -0.2547 -2.2181 H 0 0 0 0 0 0 -0.7333 -2.7152 -1.8922 H 0 0 0 0 0 0 1.7862 2.2601 0.4985 H 0 0 0 0 0 0 1.5786 1.5426 -2.3539 H 0 0 0 0 0 0 3.6782 0.9461 -0.2045 H 0 0 0 0 0 0 2.4601 -0.1697 -0.7743 H 0 0 0 0 0 0 3.4458 -0.1859 -3.0312 H 0 0 0 0 0 0 4.6638 -0.5999 -1.8496 H 0 0 0 0 0 0 5.5324 1.0430 -3.5293 H 0 0 0 0 0 0 5.5829 1.6952 -1.9101 H 0 0 0 0 0 0 3.4562 2.2891 -4.0284 H 0 0 0 0 0 0 4.6783 3.3979 -3.4576 H 0 0 0 0 0 0 2.4596 3.8372 -2.3912 H 0 0 0 0 0 0 3.6784 3.4363 -1.2053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02878116 > -4.53319 > 7.10542e-05 > 1 > 20_S_17_21_36 > 20_S_17_21_36 > ZINC02878116-2867 $$$$ ZINC02879253 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7536 2.8796 1.3081 C 0 0 0 0 0 0 2.3075 1.7380 1.9200 C 0 0 0 0 0 0 1.8827 0.4522 1.5314 C 0 0 0 0 0 0 0.8955 0.3080 0.5341 C 0 0 0 0 0 0 0.3508 1.4499 -0.0850 C 0 0 0 0 0 0 0.7773 2.7352 0.3032 C 0 0 0 0 0 0 0.3023 -1.2900 0.0599 S 0 0 0 0 0 0 0.2818 -2.3366 1.5590 C 0 0 0 0 0 0 -0.4257 -1.7039 2.7602 C 0 0 0 0 0 0 -0.0619 -1.9951 3.8969 O 0 0 0 0 0 0 -1.4202 -0.8478 2.4721 N 0 0 0 0 0 0 -2.0735 0.0694 3.3319 C 0 0 0 0 0 0 -2.5597 1.2605 2.7503 C 0 0 0 0 0 0 -3.1735 2.2427 3.5506 C 0 0 0 0 0 0 -3.3069 2.0283 4.9351 C 0 0 0 0 0 0 -2.8667 0.8271 5.5210 C 0 0 0 0 0 0 -2.2542 -0.1562 4.7187 C 0 0 0 0 0 0 -3.9707 3.3287 5.9690 S 0 0 0 0 0 0 -4.6566 4.3160 5.1230 O 0 0 0 0 0 0 -4.6404 2.7103 7.1210 O 0 0 0 0 0 0 -2.5422 4.0685 6.5724 N 0 0 2 0 0 0 -1.6286 4.7614 5.6612 C 0 0 0 0 0 0 -0.3742 3.9038 5.3958 C 0 0 0 0 0 0 0.6154 4.6407 4.4802 C 0 0 0 0 0 0 0.9968 6.0123 5.0610 C 0 0 0 0 0 0 -0.2516 6.8670 5.3380 C 0 0 0 0 0 0 -1.2463 6.1302 6.2503 C 0 0 0 0 0 0 2.0822 3.8655 1.6056 H 0 0 0 0 0 0 3.0600 1.8472 2.6877 H 0 0 0 0 0 0 2.3160 -0.4143 2.0083 H 0 0 0 0 0 0 -0.3982 1.3416 -0.8560 H 0 0 0 0 0 0 0.3571 3.6101 -0.1718 H 0 0 0 0 0 0 -0.2043 -3.2836 1.3249 H 0 0 0 0 0 0 1.3085 -2.5738 1.8387 H 0 0 0 0 0 0 -1.5506 -0.7068 1.4805 H 0 0 0 0 0 0 -2.4384 1.4459 1.6926 H 0 0 0 0 0 0 -3.5187 3.1704 3.1174 H 0 0 0 0 0 0 -2.9866 0.6741 6.5837 H 0 0 0 0 0 0 -1.9163 -1.0698 5.1864 H 0 0 0 0 0 0 -2.0916 3.4855 7.2740 H 0 0 0 0 0 0 -2.1457 4.9362 4.7155 H 0 0 0 0 0 0 0.1207 3.6631 6.3379 H 0 0 0 0 0 0 -0.6429 2.9519 4.9375 H 0 0 0 0 0 0 0.1709 4.7701 3.4924 H 0 0 0 0 0 0 1.5104 4.0340 4.3374 H 0 0 0 0 0 0 1.6616 6.5368 4.3734 H 0 0 0 0 0 0 1.5584 5.8754 5.9863 H 0 0 0 0 0 0 -0.7406 7.1182 4.3957 H 0 0 0 0 0 0 0.0383 7.8140 5.7948 H 0 0 0 0 0 0 -2.1413 6.7396 6.3866 H 0 0 0 0 0 0 -0.8064 6.0032 7.2404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02879253 > -8.30375 > 0.000108838 > 1 > 21_S_18_22_40 > 21_S_18_22_40 > ZINC02879253-2868 $$$$ ZINC02879499 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.7090 -0.1189 2.2415 C 0 0 0 0 0 0 -0.5553 -0.3634 1.8651 C 0 0 0 0 0 0 -1.2603 0.3465 0.7275 C 0 0 0 0 0 0 -2.3584 1.1785 1.2027 N 0 0 0 0 0 0 -2.3059 2.3772 1.8292 C 0 0 0 0 0 0 -3.5143 2.8337 2.1764 N 0 0 0 0 0 0 -4.4145 1.8914 1.7447 N 0 0 0 0 0 0 -3.6843 0.9309 1.1772 C 0 0 0 0 0 0 -4.3567 -0.5435 0.4770 S 0 0 0 0 0 0 -6.1348 -0.2175 0.7479 C 0 0 0 0 0 0 -7.0753 -1.3126 0.2431 C 0 0 0 0 0 0 -8.2876 -1.1448 0.3437 O 0 0 0 0 0 0 -6.5016 -2.4050 -0.2848 N 0 0 0 0 0 0 -7.1130 -3.5584 -0.8206 C 0 0 0 0 0 0 -6.2960 -4.5080 -1.2887 N 0 0 0 0 0 0 -7.0525 -5.5707 -1.7779 C 0 0 0 0 0 0 -6.5562 -6.7601 -2.3533 C 0 0 0 0 0 0 -7.4252 -7.7688 -2.8146 C 0 0 0 0 0 0 -8.8190 -7.6019 -2.7065 C 0 0 0 0 0 0 -9.3447 -6.4265 -2.1372 C 0 0 0 0 0 0 -8.4683 -5.4252 -1.6795 C 0 0 0 0 0 0 -8.8542 -3.8764 -0.9356 S 0 0 0 0 0 0 -1.0839 3.1094 2.1596 C 0 0 0 0 0 0 -0.1950 3.4882 1.1293 C 0 0 0 0 0 0 1.0053 4.1604 1.4309 C 0 0 0 0 0 0 1.3223 4.4630 2.7683 C 0 0 0 0 0 0 0.4333 4.1061 3.7997 C 0 0 0 0 0 0 -0.7723 3.4415 3.5023 C 0 0 0 0 0 0 -1.6181 3.1379 4.5321 O 0 0 0 0 0 0 1.3153 0.6225 1.7408 H 0 0 0 0 0 0 1.1578 -0.6573 3.0640 H 0 0 0 0 0 0 -1.1300 -1.1096 2.3967 H 0 0 0 0 0 0 -0.5570 0.9629 0.1699 H 0 0 0 0 0 0 -1.6318 -0.3957 0.0214 H 0 0 0 0 0 0 -6.3171 -0.0804 1.8144 H 0 0 0 0 0 0 -6.4073 0.7168 0.2554 H 0 0 0 0 0 0 -5.4931 -2.3963 -0.3018 H 0 0 0 0 0 0 -5.4881 -6.8872 -2.4357 H 0 0 0 0 0 0 -7.0214 -8.6715 -3.2517 H 0 0 0 0 0 0 -9.4850 -8.3776 -3.0612 H 0 0 0 0 0 0 -10.4123 -6.2861 -2.0483 H 0 0 0 0 0 0 -0.4357 3.2663 0.1002 H 0 0 0 0 0 0 1.6816 4.4459 0.6376 H 0 0 0 0 0 0 2.2419 4.9786 3.0051 H 0 0 0 0 0 0 0.6714 4.3513 4.8248 H 0 0 0 0 0 0 -2.5077 2.9791 4.2378 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02879499 > -4.22234 > 0.000179263 > 1 > ZINC02879499-2869 $$$$ ZINC02879625 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7404 -2.7531 -0.1518 C 0 0 0 0 0 0 1.7005 -1.8210 -0.8716 C 0 0 0 0 0 0 2.6591 -2.3668 -1.7520 C 0 0 0 0 0 0 3.5621 -1.5279 -2.4313 C 0 0 0 0 0 0 3.5162 -0.1374 -2.2263 C 0 0 0 0 0 0 2.5647 0.4128 -1.3482 C 0 0 0 0 0 0 1.6429 -0.4193 -0.6750 C 0 0 0 0 0 0 0.7201 0.0972 0.1573 N 0 0 0 0 0 0 -0.0463 1.6409 0.1228 S 0 0 0 0 0 0 0.9900 2.6083 0.5122 O 0 0 0 0 0 0 -1.2612 1.4706 0.9326 O 0 0 0 0 0 0 -0.4860 1.8709 -1.6159 C 0 0 0 0 0 0 0.2806 2.7880 -2.3632 C 0 0 0 0 0 0 0.0124 3.0100 -3.7300 C 0 0 0 0 0 0 -1.0321 2.2894 -4.3520 C 0 0 0 0 0 0 -1.8039 1.3741 -3.6106 C 0 0 0 0 0 0 -1.5403 1.1531 -2.2411 C 0 0 0 0 0 0 -2.3939 0.1457 -1.4896 C 0 0 0 0 0 0 0.8708 3.9625 -4.5077 C 0 0 0 0 0 0 2.0665 4.0732 -4.2489 O 0 0 0 0 0 0 0.2061 4.7037 -5.4099 N 0 0 0 0 0 0 0.7106 5.6743 -6.3187 C 0 0 0 0 0 0 -0.2086 6.5927 -6.8652 C 0 0 0 0 0 0 0.2152 7.5702 -7.7858 C 0 0 0 0 0 0 1.5719 7.6430 -8.1881 C 0 0 0 0 0 0 2.4887 6.7130 -7.6493 C 0 0 0 0 0 0 2.0640 5.7374 -6.7267 C 0 0 0 0 0 0 4.1498 6.7539 -8.1221 Cl 0 0 0 0 0 0 2.0557 8.5712 -9.0864 O 0 0 0 0 0 0 1.1589 9.5376 -9.6126 C 0 0 0 0 0 0 -0.2909 -2.5143 -0.4116 H 0 0 0 0 0 0 0.9199 -3.7944 -0.4206 H 0 0 0 0 0 0 0.8601 -2.6624 0.9281 H 0 0 0 0 0 0 2.7094 -3.4340 -1.9118 H 0 0 0 0 0 0 4.2949 -1.9509 -3.1035 H 0 0 0 0 0 0 4.2136 0.5110 -2.7370 H 0 0 0 0 0 0 2.5642 1.4814 -1.1919 H 0 0 0 0 0 0 0.2486 -0.5576 0.7556 H 0 0 0 0 0 0 1.0891 3.3212 -1.8821 H 0 0 0 0 0 0 -1.2371 2.4147 -5.4059 H 0 0 0 0 0 0 -2.5958 0.8299 -4.1057 H 0 0 0 0 0 0 -3.0544 0.6560 -0.7878 H 0 0 0 0 0 0 -3.0164 -0.4359 -2.1697 H 0 0 0 0 0 0 -1.7737 -0.5561 -0.9337 H 0 0 0 0 0 0 -0.7927 4.5792 -5.3943 H 0 0 0 0 0 0 -1.2499 6.5642 -6.5780 H 0 0 0 0 0 0 -0.5237 8.2552 -8.1712 H 0 0 0 0 0 0 2.8001 5.0424 -6.3515 H 0 0 0 0 0 0 0.3591 9.0686 -10.1872 H 0 0 0 0 0 0 0.7263 10.1530 -8.8227 H 0 0 0 0 0 0 1.7017 10.2010 -10.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02879625 > 4.74611 > 7.46087e-05 > 1 > ZINC02879625-2870 $$$$ ZINC02879976 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.0841 0.8556 -0.1129 C 0 0 0 0 0 0 -1.7130 0.5763 0.5051 C 0 0 0 0 0 0 -1.5793 1.3856 1.6656 O 0 0 0 0 0 0 -0.4138 1.3132 2.4081 C 0 0 0 0 0 0 0.6602 0.4552 2.0515 C 0 0 0 0 0 0 1.8336 0.4019 2.8248 C 0 0 0 0 0 0 1.9566 1.2049 3.9693 C 0 0 0 0 0 0 0.9032 2.0600 4.3367 C 0 0 0 0 0 0 -0.2854 2.1277 3.5716 C 0 0 0 0 0 0 -1.3496 3.0453 4.0136 C 0 0 0 0 0 0 -2.5253 3.2152 3.3920 N 0 0 0 0 0 0 -2.8198 2.7390 2.5541 H 0 0 0 0 0 0 -3.1703 4.1238 4.1234 C 0 0 0 0 0 0 -2.4574 4.5311 5.1715 N 0 0 0 0 0 0 -1.2690 3.8279 5.1007 N 0 0 0 0 0 0 -4.7822 4.6716 3.6854 S 0 0 0 0 0 0 -5.0549 5.8583 5.0501 C 0 0 0 0 0 0 -6.4056 6.5749 5.0217 C 0 0 0 0 0 0 -6.6605 7.3871 5.9067 O 0 0 0 0 0 0 -7.2276 6.2539 4.0088 N 0 0 0 0 0 0 -8.5232 6.7300 3.7038 C 0 0 0 0 0 0 -9.1909 7.6390 4.4195 N 0 0 0 0 0 0 -10.4489 7.9191 3.8837 C 0 0 0 0 0 0 -10.7263 7.2048 2.7449 C 0 0 0 0 0 0 -9.4109 6.1493 2.3023 S 0 0 0 0 0 0 -3.2350 0.2556 -1.0106 H 0 0 0 0 0 0 -3.8855 0.6165 0.5864 H 0 0 0 0 0 0 -3.1816 1.9047 -0.3930 H 0 0 0 0 0 0 -1.6371 -0.4810 0.7645 H 0 0 0 0 0 0 -0.9307 0.8117 -0.2183 H 0 0 0 0 0 0 0.6149 -0.1814 1.1818 H 0 0 0 0 0 0 2.6411 -0.2568 2.5389 H 0 0 0 0 0 0 2.8565 1.1675 4.5669 H 0 0 0 0 0 0 1.0144 2.6716 5.2211 H 0 0 0 0 0 0 -4.9681 5.3354 6.0033 H 0 0 0 0 0 0 -4.2691 6.6145 5.0307 H 0 0 0 0 0 0 -6.8513 5.5661 3.3748 H 0 0 0 0 0 0 -11.0805 8.6420 4.3805 H 0 0 0 0 0 0 -11.6221 7.2374 2.1440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC02879976 > -27.3027 > 0.0001041 > 1 > ZINC02879976-2871 $$$$ ZINC02880776 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4320 -2.2272 -4.0593 C 0 0 0 0 0 0 1.0671 -1.5692 -4.0510 C 0 0 0 0 0 0 0.6536 -0.7601 -5.1268 C 0 0 0 0 0 0 -0.6165 -0.1539 -5.1027 C 0 0 0 0 0 0 -1.4772 -0.3372 -3.9994 C 0 0 0 0 0 0 -1.0595 -1.1382 -2.9091 C 0 0 0 0 0 0 0.2036 -1.7678 -2.9570 C 0 0 0 0 0 0 -1.8659 -1.2896 -1.8423 N 0 0 0 0 0 0 -1.4406 -1.4993 -0.1842 S 0 0 0 0 0 0 -0.9654 -2.8860 -0.0694 O 0 0 0 0 0 0 -2.6211 -1.0430 0.5638 O 0 0 0 0 0 0 -0.0637 -0.3509 0.0554 C 0 0 0 0 0 0 1.2330 -0.9008 0.1082 C 0 0 0 0 0 0 2.3656 -0.0711 0.2326 C 0 0 0 0 0 0 2.1890 1.3283 0.3111 C 0 0 0 0 0 0 0.8953 1.8840 0.2746 C 0 0 0 0 0 0 -0.2407 1.0559 0.1399 C 0 0 0 0 0 0 -1.6117 1.7068 0.0747 C 0 0 0 0 0 0 3.7342 -0.6809 0.2070 C 0 0 0 0 0 0 3.9650 -1.6790 -0.4706 O 0 0 0 0 0 0 4.6294 -0.0995 1.0152 N 0 0 0 0 0 0 6.0734 -0.3289 1.0537 C 0 0 0 0 0 0 6.7483 -0.5417 -0.2981 C 0 0 0 0 0 0 7.2075 -1.8285 -0.6549 C 0 0 0 0 0 0 7.8288 -2.0441 -1.9001 C 0 0 0 0 0 0 7.9964 -0.9730 -2.7978 C 0 0 0 0 0 0 7.5390 0.3123 -2.4495 C 0 0 0 0 0 0 6.9154 0.5321 -1.2057 C 0 0 0 0 0 0 6.3657 2.1245 -0.8158 Cl 0 0 0 0 0 0 -2.8374 0.3396 -3.9982 C 0 0 0 0 0 0 2.9122 -2.1232 -3.0850 H 0 0 0 0 0 0 2.3373 -3.2902 -4.2815 H 0 0 0 0 0 0 3.0870 -1.7764 -4.8050 H 0 0 0 0 0 0 1.3047 -0.6046 -5.9750 H 0 0 0 0 0 0 -0.9226 0.4590 -5.9377 H 0 0 0 0 0 0 0.5247 -2.4119 -2.1519 H 0 0 0 0 0 0 -2.8149 -0.9831 -1.9612 H 0 0 0 0 0 0 1.3609 -1.9711 0.0262 H 0 0 0 0 0 0 3.0435 1.9879 0.3716 H 0 0 0 0 0 0 0.7821 2.9575 0.3292 H 0 0 0 0 0 0 -2.1735 1.5011 0.9864 H 0 0 0 0 0 0 -1.5350 2.7889 -0.0326 H 0 0 0 0 0 0 -2.1813 1.3331 -0.7754 H 0 0 0 0 0 0 4.2815 0.6671 1.5676 H 0 0 0 0 0 0 6.5489 0.5150 1.5540 H 0 0 0 0 0 0 6.2584 -1.1960 1.6889 H 0 0 0 0 0 0 7.0677 -2.6608 0.0195 H 0 0 0 0 0 0 8.1694 -3.0340 -2.1689 H 0 0 0 0 0 0 8.4696 -1.1379 -3.7548 H 0 0 0 0 0 0 7.6630 1.1338 -3.1395 H 0 0 0 0 0 0 -2.9211 1.0263 -3.1558 H 0 0 0 0 0 0 -2.9983 0.9108 -4.9127 H 0 0 0 0 0 0 -3.6317 -0.4038 -3.9250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02880776 > -18.4915 > 0.000102755 > 1 > ZINC02880776-2872 $$$$ ZINC02881122 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.0001 5.1552 -2.8436 C 0 0 0 0 0 0 5.7106 5.9386 -2.7068 C 0 0 0 0 0 0 5.5411 7.1486 -3.4096 C 0 0 0 0 0 0 4.3465 7.8799 -3.2723 C 0 0 0 0 0 0 3.3183 7.4037 -2.4375 C 0 0 0 0 0 0 3.4734 6.1862 -1.7392 C 0 0 0 0 0 0 4.6786 5.4640 -1.8705 C 0 0 0 0 0 0 2.5058 5.6978 -0.9431 N 0 0 0 0 0 0 0.7987 5.9226 -1.0317 S 0 0 0 0 0 0 0.2366 4.8210 -0.2373 O 0 0 0 0 0 0 0.5631 7.3234 -0.6529 O 0 0 0 0 0 0 0.4175 5.6821 -2.7825 C 0 0 0 0 0 0 0.0772 6.8240 -3.5356 C 0 0 0 0 0 0 -0.2157 6.7217 -4.9115 C 0 0 0 0 0 0 -0.1498 5.4559 -5.5365 C 0 0 0 0 0 0 0.1867 4.3106 -4.7893 C 0 0 0 0 0 0 0.4747 4.4094 -3.4105 C 0 0 0 0 0 0 0.8451 3.1461 -2.6517 C 0 0 0 0 0 0 -0.5383 7.9606 -5.6928 C 0 0 0 0 0 0 0.0202 9.0218 -5.4256 O 0 0 0 0 0 0 -1.4922 7.7966 -6.6249 N 0 0 0 0 0 0 -2.0187 8.7309 -7.5628 C 0 0 0 0 0 0 -1.9733 10.1292 -7.3416 C 0 0 0 0 0 0 -2.5364 11.0197 -8.2720 C 0 0 0 0 0 0 -3.1639 10.5236 -9.4267 C 0 0 0 0 0 0 -3.2302 9.1378 -9.6580 C 0 0 0 0 0 0 -2.6534 8.2306 -8.7317 C 0 0 0 0 0 0 -2.7184 6.7269 -8.9843 C 0 0 0 0 0 0 -4.0395 8.5896 -11.0842 Cl 0 0 0 0 0 0 7.7028 5.4489 -2.0634 H 0 0 0 0 0 0 6.8168 4.0839 -2.7563 H 0 0 0 0 0 0 7.4672 5.3375 -3.8119 H 0 0 0 0 0 0 6.3261 7.5251 -4.0501 H 0 0 0 0 0 0 4.2172 8.8122 -3.8030 H 0 0 0 0 0 0 2.4193 7.9933 -2.3338 H 0 0 0 0 0 0 4.8169 4.5362 -1.3348 H 0 0 0 0 0 0 2.7668 4.9540 -0.3191 H 0 0 0 0 0 0 0.0477 7.7907 -3.0518 H 0 0 0 0 0 0 -0.3345 5.3529 -6.5963 H 0 0 0 0 0 0 0.2352 3.3521 -5.2864 H 0 0 0 0 0 0 0.0518 2.8740 -1.9548 H 0 0 0 0 0 0 0.9953 2.3043 -3.3279 H 0 0 0 0 0 0 1.7689 3.2825 -2.0905 H 0 0 0 0 0 0 -1.8384 6.8554 -6.7025 H 0 0 0 0 0 0 -1.5206 10.5472 -6.4544 H 0 0 0 0 0 0 -2.4940 12.0842 -8.0930 H 0 0 0 0 0 0 -3.6039 11.2080 -10.1374 H 0 0 0 0 0 0 -3.5275 6.2842 -8.4034 H 0 0 0 0 0 0 -2.8874 6.4853 -10.0325 H 0 0 0 0 0 0 -1.7831 6.2388 -8.7116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02881122 > 3.30164 > 0.000101649 > 1 > ZINC02881122-2873 $$$$ ZINC02881190 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 11.7006 -0.1842 -3.2516 C 0 0 0 0 0 0 10.8280 -1.0970 -2.6026 O 0 0 0 0 0 0 9.6293 -0.6200 -2.1202 C 0 0 0 0 0 0 8.7846 -1.5468 -1.4803 C 0 0 0 0 0 0 7.5395 -1.1520 -0.9551 C 0 0 0 0 0 0 7.1155 0.1934 -1.0619 C 0 0 0 0 0 0 7.9577 1.1238 -1.7051 C 0 0 0 0 0 0 9.2028 0.7258 -2.2293 C 0 0 0 0 0 0 5.8757 0.6767 -0.5652 N 0 0 0 0 0 0 4.9207 0.0607 0.1478 C 0 0 0 0 0 0 4.9247 -1.1074 0.5409 O 0 0 0 0 0 0 3.7262 0.9893 0.4742 C 0 0 0 0 0 0 3.7240 2.1685 0.1116 O 0 0 0 0 0 0 2.7345 0.4065 1.1498 N 0 0 0 0 0 0 1.4631 1.0233 1.4974 C 0 0 0 0 0 0 0.3200 0.2052 0.8990 C 0 0 0 0 0 0 0.3980 -1.0218 0.9046 O 0 0 0 0 0 0 -0.7103 0.9036 0.3923 N 0 0 0 0 0 0 -1.9027 0.4223 -0.2161 C 0 0 0 0 0 0 -2.6085 1.3109 -1.0524 C 0 0 0 0 0 0 -3.8070 0.9122 -1.6746 C 0 0 0 0 0 0 -4.3322 -0.3868 -1.4637 C 0 0 0 0 0 0 -3.6308 -1.2710 -0.6141 C 0 0 0 0 0 0 -2.4310 -0.8714 0.0058 C 0 0 0 0 0 0 -4.2415 -2.8592 -0.3156 Cl 0 0 0 0 0 0 -5.5005 -0.8432 -2.0381 O 0 0 0 0 0 0 -6.2059 0.0190 -2.9179 C 0 0 0 0 0 0 12.0108 0.6171 -2.5797 H 0 0 0 0 0 0 12.5991 -0.7117 -3.5717 H 0 0 0 0 0 0 11.2375 0.2467 -4.1403 H 0 0 0 0 0 0 9.0966 -2.5771 -1.3916 H 0 0 0 0 0 0 6.9313 -1.9054 -0.4786 H 0 0 0 0 0 0 7.6576 2.1569 -1.8025 H 0 0 0 0 0 0 9.8128 1.4738 -2.7113 H 0 0 0 0 0 0 5.6427 1.6442 -0.7470 H 0 0 0 0 0 0 2.8315 -0.5908 1.3075 H 0 0 0 0 0 0 1.4120 2.0615 1.1641 H 0 0 0 0 0 0 1.3594 1.0288 2.5826 H 0 0 0 0 0 0 -0.5862 1.9034 0.3840 H 0 0 0 0 0 0 -2.2341 2.3080 -1.2343 H 0 0 0 0 0 0 -4.3071 1.6252 -2.3111 H 0 0 0 0 0 0 -1.9385 -1.5789 0.6556 H 0 0 0 0 0 0 -7.0893 -0.4971 -3.2935 H 0 0 0 0 0 0 -6.5446 0.9208 -2.4063 H 0 0 0 0 0 0 -5.5963 0.2967 -3.7788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02881190 > -10.7193 > 0.000114984 > 1 > ZINC02881190-2874 $$$$ ZINC02881737 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9819 1.9144 -0.1874 C 0 0 0 0 0 0 2.7680 1.0767 0.2366 C 0 0 0 0 0 0 1.4358 1.8323 0.0718 C 0 0 0 0 0 0 0.2121 0.9828 0.4356 C 0 0 0 0 0 0 0.3163 0.1105 1.2948 O 0 0 0 0 0 0 -0.9136 1.2739 -0.2399 N 0 0 0 0 0 0 -2.2054 0.6949 -0.1498 C 0 0 0 0 0 0 -2.5335 -0.2637 0.7263 N 0 0 0 0 0 0 -3.8672 -0.6148 0.5656 C 0 0 0 0 0 0 -4.5768 -1.5862 1.2993 C 0 0 0 0 0 0 -5.9343 -1.8512 1.0402 C 0 0 0 0 0 0 -6.6250 -1.1459 0.0319 C 0 0 0 0 0 0 -5.9306 -0.1665 -0.7190 C 0 0 0 0 0 0 -4.5734 0.0904 -0.4506 C 0 0 0 0 0 0 -3.4922 1.2446 -1.2278 S 0 0 0 0 0 0 -7.9938 -1.4800 -0.1676 N 0 0 0 0 0 0 -8.9114 -0.9362 -0.9879 C 0 0 0 0 0 0 -8.7087 0.0100 -1.7473 O 0 0 0 0 0 0 -10.2580 -1.5995 -0.9078 C 0 0 0 0 0 0 -10.3395 -3.0027 -1.0683 C 0 0 0 0 0 0 -11.5812 -3.6611 -1.0198 C 0 0 0 0 0 0 -12.7552 -2.9183 -0.8119 C 0 0 0 0 0 0 -12.6877 -1.5216 -0.6542 C 0 0 0 0 0 0 -11.4424 -0.8427 -0.7017 C 0 0 0 0 0 0 -11.3298 0.5214 -0.5221 O 0 0 0 0 0 0 -12.5118 1.3079 -0.5106 C 0 0 0 0 0 0 4.9062 1.3517 -0.0528 H 0 0 0 0 0 0 3.9196 2.2014 -1.2374 H 0 0 0 0 0 0 4.0606 2.8251 0.4071 H 0 0 0 0 0 0 2.8903 0.7715 1.2775 H 0 0 0 0 0 0 2.7421 0.1549 -0.3467 H 0 0 0 0 0 0 1.3435 2.1798 -0.9577 H 0 0 0 0 0 0 1.4327 2.7182 0.7076 H 0 0 0 0 0 0 -0.8299 2.0109 -0.9196 H 0 0 0 0 0 0 -4.0516 -2.1263 2.0720 H 0 0 0 0 0 0 -6.4386 -2.6040 1.6292 H 0 0 0 0 0 0 -6.4073 0.4028 -1.5029 H 0 0 0 0 0 0 -8.3621 -2.2201 0.4079 H 0 0 0 0 0 0 -9.4449 -3.5811 -1.2509 H 0 0 0 0 0 0 -11.6341 -4.7328 -1.1499 H 0 0 0 0 0 0 -13.7118 -3.4191 -0.7750 H 0 0 0 0 0 0 -13.6131 -0.9916 -0.4906 H 0 0 0 0 0 0 -13.1019 1.1572 -1.4157 H 0 0 0 0 0 0 -13.1254 1.0913 0.3645 H 0 0 0 0 0 0 -12.2391 2.3623 -0.4677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02881737 > 12.0926 > 0.000130607 > 1 > ZINC02881737-2875 $$$$ ZINC02881785 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8516 8.1961 -1.4648 C 0 0 0 0 0 0 0.6764 7.6865 -0.0317 C 0 0 0 0 0 0 0.0289 6.4243 -0.0613 O 0 0 0 0 0 0 -0.2310 5.7816 1.0946 C 0 0 0 0 0 0 0.0706 6.2426 2.1974 O 0 0 0 0 0 0 -0.9163 4.4655 0.8913 C 0 0 0 0 0 0 -1.2255 4.0092 -0.4063 C 0 0 0 0 0 0 -1.8395 2.8366 -0.6444 N 0 0 0 0 0 0 -2.1457 2.1169 0.4218 C 0 0 0 0 0 0 -1.9152 2.4224 1.6880 N 0 0 0 0 0 0 -1.3049 3.5878 1.9271 C 0 0 0 0 0 0 -1.1090 3.8226 3.2274 N 0 0 0 0 0 0 -2.9574 0.5571 0.1589 S 0 0 0 0 0 0 -3.1201 0.5300 -1.6579 C 0 0 0 0 0 0 -3.8079 -0.7109 -2.2208 C 0 0 0 0 0 0 -3.9714 -0.7975 -3.4354 O 0 0 0 0 0 0 -4.1958 -1.6431 -1.3381 N 0 0 0 0 0 0 -4.8443 -2.8689 -1.5858 C 0 0 0 0 0 0 -5.1419 -3.6504 -0.5488 N 0 0 0 0 0 0 -5.7836 -4.8420 -0.9205 C 0 0 0 0 0 0 -5.9581 -4.9227 -2.2842 C 0 0 0 0 0 0 -5.3349 -3.5357 -3.1367 S 0 0 0 0 0 0 -6.1781 -5.8196 0.1070 C 0 0 0 0 0 0 -6.6418 -7.1027 -0.2646 C 0 0 0 0 0 0 -7.0253 -8.0409 0.7143 C 0 0 0 0 0 0 -6.9506 -7.7062 2.0791 C 0 0 0 0 0 0 -6.4915 -6.4327 2.4628 C 0 0 0 0 0 0 -6.1083 -5.4963 1.4824 C 0 0 0 0 0 0 1.4563 7.5073 -2.0551 H 0 0 0 0 0 0 -0.1122 8.3096 -1.9616 H 0 0 0 0 0 0 1.3477 9.1667 -1.4726 H 0 0 0 0 0 0 0.0829 8.3937 0.5498 H 0 0 0 0 0 0 1.6477 7.5933 0.4565 H 0 0 0 0 0 0 -0.9848 4.5805 -1.2907 H 0 0 0 0 0 0 -1.4082 3.1544 3.9200 H 0 0 0 0 0 0 -0.6547 4.6711 3.5410 H 0 0 0 0 0 0 -3.6829 1.4072 -1.9783 H 0 0 0 0 0 0 -2.1289 0.6040 -2.1060 H 0 0 0 0 0 0 -3.9972 -1.4385 -0.3702 H 0 0 0 0 0 0 -6.4223 -5.7161 -2.8469 H 0 0 0 0 0 0 -6.7027 -7.3823 -1.3049 H 0 0 0 0 0 0 -7.3761 -9.0187 0.4173 H 0 0 0 0 0 0 -7.2443 -8.4250 2.8306 H 0 0 0 0 0 0 -6.4325 -6.1712 3.5094 H 0 0 0 0 0 0 -5.7599 -4.5224 1.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02881785 > -140.299 > 9.78501e-05 > 1 > ZINC02881785-2876 $$$$ ZINC02881919 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0416 -2.6406 -8.9415 C 0 0 0 0 0 0 1.6179 -1.2400 -8.6931 C 0 0 0 0 0 0 0.5796 -0.2178 -8.6688 N 0 0 0 0 0 0 0.0732 0.5174 -9.6828 C 0 0 0 0 0 0 -0.8775 1.3739 -9.3036 N 0 0 0 0 0 0 -1.0080 1.1967 -7.9464 N 0 0 0 0 0 0 -0.1281 0.2473 -7.6183 C 0 0 0 0 0 0 0.1094 -0.3704 -5.9829 S 0 0 0 0 0 0 -1.2329 0.5303 -5.1314 C 0 0 0 0 0 0 -1.3669 0.2240 -3.6393 C 0 0 0 0 0 0 -2.3718 0.6024 -3.0431 O 0 0 0 0 0 0 -0.3535 -0.4449 -3.0673 N 0 0 0 0 0 0 -0.1614 -0.8759 -1.7292 C 0 0 0 0 0 0 -1.0640 -0.6416 -0.6635 C 0 0 0 0 0 0 -0.7680 -1.1171 0.6286 C 0 0 0 0 0 0 0.4249 -1.8256 0.8655 C 0 0 0 0 0 0 1.3269 -2.0609 -0.1893 C 0 0 0 0 0 0 1.0329 -1.5863 -1.4828 C 0 0 0 0 0 0 1.9049 -1.8104 -2.5116 O 0 0 0 0 0 0 -1.8664 -0.8329 1.9274 Cl 0 0 0 0 0 0 0.5313 0.3857 -11.1051 C 0 0 0 0 0 0 1.9018 0.9938 -11.3644 C 0 0 0 0 0 0 2.1706 2.3284 -10.9893 C 0 0 0 0 0 0 3.4395 2.8902 -11.2279 C 0 0 0 0 0 0 4.4449 2.1230 -11.8469 C 0 0 0 0 0 0 4.1799 0.7942 -12.2296 C 0 0 0 0 0 0 2.9112 0.2309 -11.9913 C 0 0 0 0 0 0 0.5188 -2.6961 -9.8965 H 0 0 0 0 0 0 1.8346 -3.3888 -8.9541 H 0 0 0 0 0 0 0.3370 -2.9212 -8.1575 H 0 0 0 0 0 0 2.3505 -0.9893 -9.4589 H 0 0 0 0 0 0 2.1598 -1.2177 -7.7472 H 0 0 0 0 0 0 -2.1821 0.2954 -5.6145 H 0 0 0 0 0 0 -1.0750 1.6034 -5.2432 H 0 0 0 0 0 0 0.4033 -0.7063 -3.6874 H 0 0 0 0 0 0 -1.9870 -0.1020 -0.8070 H 0 0 0 0 0 0 0.6450 -2.1870 1.8593 H 0 0 0 0 0 0 2.2382 -2.6053 0.0077 H 0 0 0 0 0 0 2.6772 -2.2899 -2.2534 H 0 0 0 0 0 0 0.5217 -0.6682 -11.3821 H 0 0 0 0 0 0 -0.1928 0.8795 -11.7543 H 0 0 0 0 0 0 1.4041 2.9263 -10.5144 H 0 0 0 0 0 0 3.6403 3.9113 -10.9368 H 0 0 0 0 0 0 5.4178 2.5557 -12.0310 H 0 0 0 0 0 0 4.9508 0.2078 -12.7087 H 0 0 0 0 0 0 2.7206 -0.7892 -12.2923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02881919 > -13.5806 > 0.000116453 > 1 > ZINC02881919-2877 $$$$ ZINC02883221 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.0221 1.2792 1.2168 C 0 0 0 0 0 0 1.1466 1.9332 0.1404 C 0 0 0 0 0 0 1.9568 2.8474 -0.7906 C 0 0 0 0 0 0 0.4741 0.8875 -0.6345 N 0 0 1 0 0 0 -1.2163 0.9511 -0.9380 S 0 0 0 0 0 0 -1.5540 -0.2746 -1.6730 O 0 0 0 0 0 0 -1.8830 1.2957 0.3257 O 0 0 0 0 0 0 -1.3557 2.3269 -2.0689 C 0 0 0 0 0 0 -1.8230 3.5725 -1.6108 C 0 0 0 0 0 0 -1.9097 4.6576 -2.5057 C 0 0 0 0 0 0 -1.5265 4.4985 -3.8628 C 0 0 0 0 0 0 -1.0613 3.2366 -4.3015 C 0 0 0 0 0 0 -0.9767 2.1521 -3.4101 C 0 0 0 0 0 0 -0.5829 3.0141 -5.9454 Cl 0 0 0 0 0 0 -1.5761 5.5101 -4.7972 O 0 0 0 0 0 0 -2.0680 6.7880 -4.3981 C 0 0 0 0 0 0 -2.0475 7.7449 -5.5933 C 0 0 0 0 0 0 -2.4005 8.9105 -5.4313 O 0 0 0 0 0 0 -1.6306 7.2242 -6.7585 N 0 0 0 0 0 0 -1.4863 7.8185 -8.0399 C 0 0 0 0 0 0 -1.8634 9.1456 -8.3621 C 0 0 0 0 0 0 -1.6797 9.6353 -9.6706 C 0 0 0 0 0 0 -1.1225 8.8088 -10.6652 C 0 0 0 0 0 0 -0.7492 7.4885 -10.3498 C 0 0 0 0 0 0 -0.9318 6.9979 -9.0435 C 0 0 0 0 0 0 -0.5717 5.7261 -8.7452 F 0 0 0 0 0 0 2.8009 0.6539 0.7791 H 0 0 0 0 0 0 2.5093 2.0311 1.8385 H 0 0 0 0 0 0 1.4233 0.6498 1.8768 H 0 0 0 0 0 0 0.3887 2.5335 0.6480 H 0 0 0 0 0 0 1.3226 3.3341 -1.5316 H 0 0 0 0 0 0 2.4512 3.6369 -0.2231 H 0 0 0 0 0 0 2.7315 2.2946 -1.3233 H 0 0 0 0 0 0 0.9954 0.5030 -1.4196 H 0 0 0 0 0 0 -2.1115 3.6877 -0.5753 H 0 0 0 0 0 0 -2.2725 5.5998 -2.1238 H 0 0 0 0 0 0 -0.6261 1.1882 -3.7481 H 0 0 0 0 0 0 -3.0935 6.7109 -4.0337 H 0 0 0 0 0 0 -1.4477 7.2102 -3.6062 H 0 0 0 0 0 0 -1.3589 6.2501 -6.7058 H 0 0 0 0 0 0 -2.2970 9.8077 -7.6285 H 0 0 0 0 0 0 -1.9693 10.6489 -9.9093 H 0 0 0 0 0 0 -0.9829 9.1861 -11.6681 H 0 0 0 0 0 0 -0.3224 6.8473 -11.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC02883221 > -18.1982 > 8.03739e-05 > 1 > 4_S_5_2_34 > 4_S_5_2_34 > ZINC02883221-2878 $$$$ ZINC02883223 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.3810 0.6229 -2.4726 C 0 0 0 0 0 0 -8.0282 -0.6341 -1.8159 N 0 0 0 0 0 0 -8.9856 -1.7262 -1.9756 C 0 0 0 0 0 0 -6.8494 -0.7828 -1.0870 C 0 0 0 0 0 0 -6.6467 -1.9698 -0.5284 N 0 0 0 0 0 0 -5.5125 -2.0269 0.1376 C 0 0 0 0 0 0 -4.6158 -1.0730 0.2979 N 0 0 0 0 0 0 -4.9723 0.0382 -0.3197 C 0 0 0 0 0 0 -6.0588 0.2759 -1.0277 N 0 0 0 0 0 0 -3.8615 1.4230 -0.1873 S 0 0 0 0 0 0 -2.4198 0.6562 0.6301 C 0 0 0 0 0 0 -1.2271 1.5865 0.8273 C 0 0 0 0 0 0 -0.1585 1.1059 1.1960 O 0 0 0 0 0 0 -1.4325 2.8909 0.5725 N 0 0 0 0 0 0 -0.5408 3.9945 0.6578 C 0 0 0 0 0 0 -0.9476 5.1979 0.0418 C 0 0 0 0 0 0 -0.1280 6.3420 0.0926 C 0 0 0 0 0 0 1.1063 6.2953 0.7668 C 0 0 0 0 0 0 1.5170 5.1035 1.3926 C 0 0 0 0 0 0 0.6985 3.9583 1.3427 C 0 0 0 0 0 0 -5.2776 -3.2442 0.7350 N 0 0 0 0 0 0 -4.3534 -3.7203 1.5942 C 0 0 0 0 0 0 -2.9823 -3.3969 1.4772 C 0 0 0 0 0 0 -2.0443 -3.9242 2.3855 C 0 0 0 0 0 0 -2.4667 -4.7879 3.4136 C 0 0 0 0 0 0 -3.8286 -5.1249 3.5290 C 0 0 0 0 0 0 -4.7669 -4.5960 2.6211 C 0 0 0 0 0 0 -7.6218 0.8840 -3.2109 H 0 0 0 0 0 0 -9.3443 0.5813 -2.9800 H 0 0 0 0 0 0 -8.4232 1.4289 -1.7389 H 0 0 0 0 0 0 -9.3613 -2.0384 -1.0005 H 0 0 0 0 0 0 -9.8401 -1.4541 -2.5945 H 0 0 0 0 0 0 -8.4980 -2.5859 -2.4369 H 0 0 0 0 0 0 -2.0896 -0.1982 0.0385 H 0 0 0 0 0 0 -2.7195 0.2727 1.6060 H 0 0 0 0 0 0 -2.3584 3.0914 0.2226 H 0 0 0 0 0 0 -1.8915 5.2537 -0.4809 H 0 0 0 0 0 0 -0.4467 7.2563 -0.3864 H 0 0 0 0 0 0 1.7364 7.1723 0.8066 H 0 0 0 0 0 0 2.4616 5.0646 1.9152 H 0 0 0 0 0 0 1.0425 3.0663 1.8439 H 0 0 0 0 0 0 -6.0794 -3.8418 0.6238 H 0 0 0 0 0 0 -2.6362 -2.7430 0.6905 H 0 0 0 0 0 0 -0.9999 -3.6649 2.2902 H 0 0 0 0 0 0 -1.7464 -5.1922 4.1106 H 0 0 0 0 0 0 -4.1551 -5.7892 4.3157 H 0 0 0 0 0 0 -5.8076 -4.8647 2.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02883223 > -225.55 > 6.54353e-05 > 1 > ZINC02883223-2879 $$$$ ZINC02883429 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.6496 0.9958 -8.5095 C 0 0 0 0 0 0 -7.1999 2.3206 -8.2668 O 0 0 0 0 0 0 -6.4546 2.5563 -7.1327 C 0 0 0 0 0 0 -6.0292 3.8795 -6.9114 C 0 0 0 0 0 0 -5.2622 4.2109 -5.7785 C 0 0 0 0 0 0 -4.8968 3.2243 -4.8375 C 0 0 0 0 0 0 -5.3316 1.8991 -5.0558 C 0 0 0 0 0 0 -6.0983 1.5631 -6.1888 C 0 0 0 0 0 0 -4.0989 3.5623 -3.6445 C 0 0 0 0 0 0 -4.2664 3.0750 -2.3800 C 0 0 0 0 0 0 -3.3010 3.6837 -1.6044 N 0 0 0 0 0 0 -2.5029 4.5249 -2.3089 N 0 0 0 0 0 0 -2.9906 4.4480 -3.5257 C 0 0 0 0 0 0 -2.4407 5.1268 -4.5288 N 0 0 0 0 0 0 -3.0217 3.4372 0.0737 S 0 0 0 0 0 0 -3.8813 2.3018 0.4476 O 0 0 0 0 0 0 -3.1745 4.7555 0.7083 O 0 0 0 0 0 0 -1.3089 2.9286 0.1567 C 0 0 0 0 0 0 -0.9802 1.5635 0.2608 C 0 0 0 0 0 0 0.3727 1.1743 0.3234 C 0 0 0 0 0 0 1.4033 2.1493 0.2819 C 0 0 0 0 0 0 1.0503 3.5156 0.1784 C 0 0 0 0 0 0 -0.2993 3.9056 0.1186 C 0 0 0 0 0 0 2.4027 4.8548 0.1173 Br 0 0 0 0 0 0 2.7467 1.8446 0.3370 O 0 0 0 0 0 0 3.1308 0.4820 0.4445 C 0 0 0 0 0 0 -6.8127 0.3056 -8.6242 H 0 0 0 0 0 0 -8.3028 0.6439 -7.7099 H 0 0 0 0 0 0 -8.2229 0.9748 -9.4362 H 0 0 0 0 0 0 -6.2999 4.6499 -7.6185 H 0 0 0 0 0 0 -4.9657 5.2391 -5.6283 H 0 0 0 0 0 0 -5.0696 1.1220 -4.3532 H 0 0 0 0 0 0 -6.4003 0.5346 -6.3104 H 0 0 0 0 0 0 -4.9756 2.3758 -1.9628 H 0 0 0 0 0 0 -2.7063 4.9388 -5.4834 H 0 0 0 0 0 0 -1.5940 5.6520 -4.3738 H 0 0 0 0 0 0 -1.7655 0.8216 0.2945 H 0 0 0 0 0 0 0.5942 0.1211 0.4036 H 0 0 0 0 0 0 -0.5654 4.9495 0.0332 H 0 0 0 0 0 0 2.7932 -0.0972 -0.4159 H 0 0 0 0 0 0 4.2184 0.4179 0.4773 H 0 0 0 0 0 0 2.7471 0.0299 1.3601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02883429 > -8.27989 > 8.79261e-05 > 1 > ZINC02883429-2880 $$$$ ZINC02883502 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.0328 4.4786 3.6518 C 0 0 0 0 0 0 8.1213 3.4594 3.3836 C 0 0 0 0 0 0 8.8123 2.8532 4.4520 C 0 0 0 0 0 0 9.8250 1.9074 4.1926 C 0 0 0 0 0 0 10.1420 1.5652 2.8617 C 0 0 0 0 0 0 9.4481 2.1598 1.7876 C 0 0 0 0 0 0 8.4482 3.1198 2.0564 C 0 0 0 0 0 0 9.7444 1.7909 0.5292 N 0 0 0 0 0 0 8.6859 1.6878 -0.8275 S 0 0 0 0 0 0 9.3363 0.7520 -1.7551 O 0 0 0 0 0 0 8.4192 3.0781 -1.2264 O 0 0 0 0 0 0 7.1885 0.9512 -0.1484 C 0 0 0 0 0 0 6.0344 1.7581 -0.0725 C 0 0 0 0 0 0 4.8370 1.2549 0.4798 C 0 0 0 0 0 0 4.8082 -0.0734 0.9641 C 0 0 0 0 0 0 5.9608 -0.8808 0.8903 C 0 0 0 0 0 0 7.1579 -0.3767 0.3427 C 0 0 0 0 0 0 8.5474 -1.4059 0.3383 Cl 0 0 0 0 0 0 3.6421 2.1552 0.5989 C 0 0 0 0 0 0 3.7968 3.3539 0.8174 O 0 0 0 0 0 0 2.4634 1.5508 0.3887 N 0 0 0 0 0 0 1.1429 2.0697 0.4423 C 0 0 0 0 0 0 0.8115 3.4266 0.6801 C 0 0 0 0 0 0 -0.5387 3.8289 0.7088 C 0 0 0 0 0 0 -1.5644 2.8866 0.5013 C 0 0 0 0 0 0 -1.2386 1.5375 0.2640 C 0 0 0 0 0 0 0.1093 1.1343 0.2350 C 0 0 0 0 0 0 0.4225 -0.1650 0.0087 F 0 0 0 0 0 0 10.5735 1.2625 5.3411 C 0 0 0 0 0 0 7.4212 5.4882 3.5162 H 0 0 0 0 0 0 6.1968 4.3381 2.9649 H 0 0 0 0 0 0 6.6501 4.3912 4.6689 H 0 0 0 0 0 0 8.5690 3.1182 5.4713 H 0 0 0 0 0 0 10.9145 0.8342 2.6713 H 0 0 0 0 0 0 7.9244 3.6077 1.2470 H 0 0 0 0 0 0 10.5537 1.2030 0.4173 H 0 0 0 0 0 0 6.0757 2.7786 -0.4280 H 0 0 0 0 0 0 3.9149 -0.4772 1.4201 H 0 0 0 0 0 0 5.9365 -1.8901 1.2754 H 0 0 0 0 0 0 2.5108 0.5675 0.1697 H 0 0 0 0 0 0 1.5679 4.1796 0.8407 H 0 0 0 0 0 0 -0.7856 4.8656 0.8897 H 0 0 0 0 0 0 -2.5989 3.1982 0.5232 H 0 0 0 0 0 0 -2.0195 0.8091 0.1035 H 0 0 0 0 0 0 11.4696 1.8375 5.5754 H 0 0 0 0 0 0 9.9518 1.2162 6.2358 H 0 0 0 0 0 0 10.8737 0.2451 5.0886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02883502 > -5.18686 > 7.26373e-05 > 1 > ZINC02883502-2881 $$$$ ZINC02884185 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.8531 2.0350 0.3670 C 0 0 0 0 0 0 2.6289 1.1299 0.5599 C 0 0 0 0 0 0 1.2969 1.8837 0.3844 C 0 0 0 0 0 0 0.0677 0.9763 0.5147 C 0 0 0 0 0 0 0.1276 -0.0294 1.2187 O 0 0 0 0 0 0 -1.0265 1.3876 -0.1489 N 0 0 0 0 0 0 -2.2946 0.7653 -0.2675 C 0 0 0 0 0 0 -2.5090 -0.5305 -0.0046 N 0 0 0 0 0 0 -3.8417 -0.8444 -0.2356 C 0 0 0 0 0 0 -4.4548 -2.1012 -0.0546 C 0 0 0 0 0 0 -5.8215 -2.2956 -0.3297 C 0 0 0 0 0 0 -6.6113 -1.2284 -0.8051 C 0 0 0 0 0 0 -6.0253 0.0472 -0.9708 C 0 0 0 0 0 0 -4.6574 0.2288 -0.6980 C 0 0 0 0 0 0 -3.6837 1.6897 -0.8470 S 0 0 0 0 0 0 -7.9979 -1.4629 -1.0156 N 0 0 0 0 0 0 -8.7800 -1.1255 -2.0810 C 0 0 0 0 0 0 -8.2128 -0.4335 -3.5005 S 0 0 0 0 0 0 -10.0583 -1.4782 -1.7705 N 0 0 0 0 0 0 -11.2188 -1.3860 -2.4523 C 0 0 0 0 0 0 -11.3873 -0.9378 -3.5849 O 0 0 0 0 0 0 -12.3753 -1.8995 -1.6906 C 0 0 0 0 0 0 -13.6993 -1.9787 -2.0269 C 0 0 0 0 0 0 -14.3707 -2.5589 -0.9143 C 0 0 0 0 0 0 -13.4081 -2.7940 0.0256 C 0 0 0 0 0 0 -12.1860 -2.3990 -0.4296 O 0 0 0 0 0 0 3.8574 2.8532 1.0878 H 0 0 0 0 0 0 4.7764 1.4708 0.5027 H 0 0 0 0 0 0 3.8739 2.4670 -0.6339 H 0 0 0 0 0 0 2.6686 0.6815 1.5543 H 0 0 0 0 0 0 2.6768 0.2999 -0.1470 H 0 0 0 0 0 0 1.2839 2.3684 -0.5924 H 0 0 0 0 0 0 1.2175 2.6724 1.1330 H 0 0 0 0 0 0 -0.9460 2.2776 -0.6111 H 0 0 0 0 0 0 -3.8460 -2.9195 0.2980 H 0 0 0 0 0 0 -6.2522 -3.2758 -0.1828 H 0 0 0 0 0 0 -6.6082 0.8868 -1.3213 H 0 0 0 0 0 0 -8.4220 -2.0408 -0.3083 H 0 0 0 0 0 0 -10.2176 -1.8756 -0.8611 H 0 0 0 0 0 0 -14.1219 -1.6533 -2.9674 H 0 0 0 0 0 0 -15.4250 -2.7762 -0.8153 H 0 0 0 0 0 0 -13.4219 -3.2153 1.0214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02884185 > 3.49726 > 9.86365e-05 > 1 > ZINC02884185-2882 $$$$ ZINC02884196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.4583 4.2419 -1.9506 C 0 0 0 0 0 0 -4.1825 4.0667 -0.5688 O 0 0 0 0 0 0 -3.0330 3.3965 -0.2135 C 0 0 0 0 0 0 -2.7842 3.2433 1.1638 C 0 0 0 0 0 0 -1.6333 2.5719 1.6196 C 0 0 0 0 0 0 -0.7034 2.0374 0.7015 C 0 0 0 0 0 0 -0.9498 2.1888 -0.6820 C 0 0 0 0 0 0 -2.1018 2.8614 -1.1371 C 0 0 0 0 0 0 0.4906 1.3363 1.1816 C 0 0 0 0 0 0 1.3801 0.7145 0.3910 N 0 0 0 0 0 0 1.3725 0.6284 -0.6090 H 0 0 0 0 0 0 2.2865 0.2228 1.2383 C 0 0 0 0 0 0 2.0071 0.5055 2.5092 N 0 0 0 0 0 0 0.8329 1.2331 2.4725 N 0 0 0 0 0 0 3.6691 -0.6909 0.6561 S 0 0 0 0 0 0 4.5034 -0.9886 2.2554 C 0 0 0 0 0 0 5.8097 -1.7794 2.1680 C 0 0 0 0 0 0 6.4775 -1.9322 3.1873 O 0 0 0 0 0 0 6.1395 -2.2633 0.9593 N 0 0 0 0 0 0 7.2575 -3.0262 0.5303 C 0 0 0 0 0 0 8.2969 -3.4682 1.3842 C 0 0 0 0 0 0 9.3660 -4.2219 0.8668 C 0 0 0 0 0 0 9.4051 -4.5395 -0.5021 C 0 0 0 0 0 0 8.3746 -4.1041 -1.3560 C 0 0 0 0 0 0 7.2917 -3.3439 -0.8471 C 0 0 0 0 0 0 6.2450 -2.8827 -1.6224 O 0 0 0 0 0 0 6.2513 -3.1878 -3.0092 C 0 0 0 0 0 0 -3.6767 4.8223 -2.4426 H 0 0 0 0 0 0 -4.5729 3.2836 -2.4589 H 0 0 0 0 0 0 -5.3945 4.7885 -2.0636 H 0 0 0 0 0 0 -3.4859 3.6467 1.8795 H 0 0 0 0 0 0 -1.4677 2.4687 2.6829 H 0 0 0 0 0 0 -0.2592 1.7956 -1.4113 H 0 0 0 0 0 0 -2.2491 2.9548 -2.2020 H 0 0 0 0 0 0 4.7177 -0.0303 2.7300 H 0 0 0 0 0 0 3.8259 -1.5272 2.9189 H 0 0 0 0 0 0 5.4861 -2.0398 0.2207 H 0 0 0 0 0 0 8.3000 -3.2446 2.4397 H 0 0 0 0 0 0 10.1556 -4.5555 1.5246 H 0 0 0 0 0 0 10.2271 -5.1186 -0.8977 H 0 0 0 0 0 0 8.4402 -4.3683 -2.3998 H 0 0 0 0 0 0 6.2232 -4.2647 -3.1809 H 0 0 0 0 0 0 5.3654 -2.7573 -3.4760 H 0 0 0 0 0 0 7.1244 -2.7637 -3.5070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02884196 > -22.7103 > 0.000180773 > 1 > ZINC02884196-2883 $$$$ ZINC02884292 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.8063 4.5583 1.9635 C 0 0 0 0 0 0 -0.1714 3.6475 0.9167 C 0 0 0 0 0 0 -0.9505 3.1299 -0.1530 C 0 0 0 0 0 0 -0.3404 2.2867 -1.1133 C 0 0 0 0 0 0 1.0206 1.9509 -1.0088 C 0 0 0 0 0 0 1.7908 2.4663 0.0470 C 0 0 0 0 0 0 1.2048 3.3146 1.0040 C 0 0 0 0 0 0 2.2107 3.9407 2.2632 Cl 0 0 0 0 0 0 -2.3150 3.5232 -0.2561 N 0 0 0 0 0 0 -3.3360 2.9078 -0.8749 C 0 0 0 0 0 0 -3.2723 1.8083 -1.4208 O 0 0 0 0 0 0 -4.6426 3.6377 -0.7760 C 0 0 0 0 0 0 -4.7041 5.0420 -0.9290 C 0 0 0 0 0 0 -5.9428 5.7072 -0.8609 C 0 0 0 0 0 0 -7.1253 4.9764 -0.6401 C 0 0 0 0 0 0 -7.0796 3.5759 -0.4800 C 0 0 0 0 0 0 -5.8340 2.9105 -0.5681 C 0 0 0 0 0 0 -8.3103 2.8946 -0.2878 N 0 0 0 0 0 0 -8.5278 1.7155 0.3197 C 0 0 0 0 0 0 -7.6581 1.0566 0.8853 O 0 0 0 0 0 0 -9.9868 1.2397 0.3249 C 0 0 2 0 0 0 -10.5818 2.0688 0.7148 H 0 0 0 0 0 0 -10.2827 -0.0341 1.1638 C 0 0 2 0 0 0 -9.7880 -0.0538 2.1365 H 0 0 0 0 0 0 -9.8792 -1.1663 0.2246 C 0 0 0 0 0 0 -10.7945 -0.6876 -0.8940 C 0 0 2 0 0 0 -10.7784 -1.2784 -1.8111 H 0 0 0 0 0 0 -10.4453 0.7931 -1.0899 C 0 0 1 0 0 0 -9.7100 0.9651 -1.8768 H 0 0 0 0 0 0 -11.8040 1.3832 -1.4097 C 0 0 0 0 0 0 -11.9698 2.4504 -1.9931 O 0 0 0 0 0 0 -12.7357 0.5829 -0.8910 O 0 0 0 0 0 0 -12.1813 -0.5545 -0.2396 C 0 0 2 0 0 0 -12.8041 -1.4434 -0.3446 H 0 0 0 0 0 0 -11.8131 -0.2482 1.2344 C 0 0 0 0 0 0 -0.7982 5.5916 1.6168 H 0 0 0 0 0 0 -1.8347 4.2694 2.1794 H 0 0 0 0 0 0 -0.2801 4.5179 2.9163 H 0 0 0 0 0 0 -0.8988 1.8904 -1.9491 H 0 0 0 0 0 0 1.4742 1.3038 -1.7453 H 0 0 0 0 0 0 2.8388 2.2154 0.1226 H 0 0 0 0 0 0 -2.5805 4.3452 0.2596 H 0 0 0 0 0 0 -3.8083 5.6150 -1.1222 H 0 0 0 0 0 0 -5.9887 6.7794 -0.9867 H 0 0 0 0 0 0 -8.0673 5.5035 -0.5931 H 0 0 0 0 0 0 -5.7723 1.8341 -0.4822 H 0 0 0 0 0 0 -9.1331 3.3724 -0.6218 H 0 0 0 0 0 0 -8.8228 -1.1592 -0.0497 H 0 0 0 0 0 0 -10.1396 -2.1570 0.6012 H 0 0 0 0 0 0 -12.0444 -1.1065 1.8668 H 0 0 0 0 0 0 -12.3493 0.6115 1.6391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC02884292 > 21_R_19_28_23_22 > 23_R_21_35_25_24 > 26_R_33_28_25_27 > 28_R_30_21_26_29 > 33_R_32_26_35_34 > 48.7561 > 8.07625e-05 > 1 > 21_R_19_28_23_22 > 23_R_21_35_25_24 > 26_R_33_28_25_27 > 28_R_30_21_26_29 > 33_R_32_26_35_34 > 21_R_19_28_23_22 > 23_R_21_35_25_24 > 26_R_33_28_25_27 > 28_R_30_21_26_29 > 33_R_32_26_35_34 > ZINC02884292-2884 $$$$ ZINC02884650 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4721 5.7295 0.2593 C 0 0 0 0 0 0 4.5536 4.7260 -0.3559 C 0 0 0 0 0 0 3.2345 4.7232 -0.7192 C 0 0 0 0 0 0 2.9924 3.4174 -1.2477 C 0 0 0 0 0 0 4.1014 2.6980 -1.1973 N 0 0 0 0 0 0 5.0935 3.5159 -0.6438 O 0 0 0 0 0 0 1.7755 2.7734 -1.7525 C 0 0 0 0 0 0 1.1767 1.7631 -0.9693 C 0 0 0 0 0 0 0.0154 1.1024 -1.4143 C 0 0 0 0 0 0 -0.5538 1.4441 -2.6549 C 0 0 0 0 0 0 0.0396 2.4454 -3.4469 C 0 0 0 0 0 0 1.2003 3.1104 -3.0022 C 0 0 0 0 0 0 1.8758 4.3493 -4.0020 Cl 0 0 0 0 0 0 2.2966 5.8495 -0.5520 C 0 0 0 0 0 0 2.5545 6.8723 0.0922 O 0 0 0 0 0 0 1.1206 5.6664 -1.1984 O 0 0 0 0 0 0 0.3293 6.7858 -1.0401 N 0 0 0 0 0 0 -0.3255 7.3082 -2.0865 C 0 0 0 0 0 0 -0.7113 7.0758 -4.0823 H 0 0 0 0 0 0 -1.0631 8.5642 -1.9544 C 0 0 0 0 0 0 -0.4752 9.6781 -1.3169 C 0 0 0 0 0 0 -1.1925 10.8848 -1.2015 C 0 0 0 0 0 0 -2.5076 10.9971 -1.7177 C 0 0 0 0 0 0 -3.1008 9.8811 -2.3548 C 0 0 0 0 0 0 -2.3725 8.6705 -2.4722 C 0 0 0 0 0 0 -4.3823 10.0471 -2.8352 O 0 0 0 0 0 0 -5.0492 8.9438 -3.4311 C 0 0 0 0 0 0 -3.2640 12.1467 -1.6380 O 0 0 0 0 0 0 -2.7070 13.2949 -1.0141 C 0 0 0 0 0 0 6.4834 5.3310 0.3467 H 0 0 0 0 0 0 5.5202 6.6349 -0.3452 H 0 0 0 0 0 0 5.1333 6.0036 1.2582 H 0 0 0 0 0 0 1.6246 1.4838 -0.0254 H 0 0 0 0 0 0 -0.4285 0.3224 -0.8104 H 0 0 0 0 0 0 -1.4367 0.9265 -3.0042 H 0 0 0 0 0 0 -0.3921 2.6919 -4.4062 H 0 0 0 0 0 0 0.5738 7.3128 -0.2041 H 0 0 0 0 0 0 0.5332 9.6344 -0.9265 H 0 0 0 0 0 0 -0.7125 11.7210 -0.7145 H 0 0 0 0 0 0 -2.8174 7.8096 -2.9490 H 0 0 0 0 0 0 -4.5351 8.6035 -4.3308 H 0 0 0 0 0 0 -5.1515 8.1121 -2.7326 H 0 0 0 0 0 0 -6.0537 9.2497 -3.7246 H 0 0 0 0 0 0 -1.8126 13.6397 -1.5349 H 0 0 0 0 0 0 -3.4349 14.1060 -1.0420 H 0 0 0 0 0 0 -2.4679 13.1055 0.0332 H 0 0 0 0 0 0 -0.2976 6.6652 -3.2581 N 0 3 0 0 0 0 0.2656 5.8282 -3.3523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 20 1 0 0 0 18 47 2 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02884650 > -4.42617 > 7.77718e-05 > 1 > ZINC02884650-2885 $$$$ ZINC02884948 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.0534 5.5322 -0.4585 C 0 0 0 0 0 0 -9.0644 4.5401 -0.2279 O 0 0 0 0 0 0 -7.7854 4.9487 0.0828 C 0 0 0 0 0 0 -6.8467 3.9348 0.3499 C 0 0 0 0 0 0 -5.5088 4.2462 0.6660 C 0 0 0 0 0 0 -5.1167 5.6009 0.7417 C 0 0 0 0 0 0 -6.0338 6.6353 0.4793 C 0 0 0 0 0 0 -7.3705 6.3028 0.1444 C 0 0 0 0 0 0 -5.5500 7.9224 0.5695 O 0 0 0 0 0 0 -6.4556 8.9979 0.3688 C 0 0 0 0 0 0 -4.5362 3.1420 0.9562 C 0 0 0 0 0 0 -4.9165 2.0965 1.4781 O 0 0 0 0 0 0 -3.2876 3.3728 0.5158 N 0 0 0 0 0 0 -2.1244 2.5638 0.6382 C 0 0 0 0 0 0 -1.9831 1.5468 1.6094 C 0 0 0 0 0 0 -0.7934 0.8012 1.6893 C 0 0 0 0 0 0 0.2774 1.0663 0.8045 C 0 0 0 0 0 0 0.1510 2.0814 -0.1691 C 0 0 0 0 0 0 -1.0514 2.8291 -0.2389 C 0 0 0 0 0 0 1.2337 2.2829 -1.0044 O 0 0 0 0 0 0 1.1355 3.2821 -2.0088 C 0 0 0 0 0 0 1.5114 0.3644 0.8059 N 0 0 0 0 0 0 2.0033 -0.5494 1.6590 C 0 0 0 0 0 0 1.3936 -0.9988 2.6271 O 0 0 0 0 0 0 3.3582 -1.0652 1.3569 C 0 0 0 0 0 0 4.0123 -2.1587 1.8637 C 0 0 0 0 0 0 5.3275 -2.3256 1.3354 C 0 0 0 0 0 0 5.6667 -1.3500 0.4341 C 0 0 0 0 0 0 4.3737 -0.1997 0.2195 S 0 0 0 0 0 0 -9.8036 6.1508 -1.3214 H 0 0 0 0 0 0 -11.0069 5.0470 -0.6667 H 0 0 0 0 0 0 -10.1920 6.1684 0.4167 H 0 0 0 0 0 0 -7.1599 2.9003 0.3102 H 0 0 0 0 0 0 -4.1068 5.8667 1.0185 H 0 0 0 0 0 0 -8.0798 7.0865 -0.0611 H 0 0 0 0 0 0 -7.2712 8.9733 1.0928 H 0 0 0 0 0 0 -5.9273 9.9421 0.5006 H 0 0 0 0 0 0 -6.8669 8.9892 -0.6414 H 0 0 0 0 0 0 -3.1875 4.2273 -0.0063 H 0 0 0 0 0 0 -2.7718 1.3210 2.3120 H 0 0 0 0 0 0 -0.7325 0.0296 2.4409 H 0 0 0 0 0 0 -1.1695 3.6114 -0.9715 H 0 0 0 0 0 0 0.9931 4.2722 -1.5738 H 0 0 0 0 0 0 2.0614 3.3060 -2.5835 H 0 0 0 0 0 0 0.3223 3.0704 -2.7043 H 0 0 0 0 0 0 2.1316 0.6379 0.0587 H 0 0 0 0 0 0 3.5839 -2.8333 2.5915 H 0 0 0 0 0 0 5.9676 -3.1433 1.6354 H 0 0 0 0 0 0 6.5929 -1.2324 -0.1108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02884948 > 11.76 > 0.000146887 > 1 > ZINC02884948-2886 $$$$ ZINC02886256 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.4773 8.2406 1.3590 C 0 0 0 0 0 0 -0.0871 7.6104 1.5835 C 0 0 0 0 0 0 0.7371 8.5320 2.5061 C 0 0 0 0 0 0 0.6352 7.4969 0.2174 C 0 0 0 0 0 0 -0.2734 6.2418 2.2900 C 0 0 0 0 0 0 -0.8368 6.2296 3.3820 O 0 0 0 0 0 0 0.2100 5.1630 1.6340 N 0 0 0 0 0 0 0.2117 3.8314 1.9285 C 0 0 0 0 0 0 -0.4212 3.0620 3.2781 S 0 0 0 0 0 0 0.8658 3.1943 0.9159 N 0 0 0 0 0 0 1.0390 1.7998 0.7028 C 0 0 0 0 0 0 -0.0570 0.9044 0.6692 C 0 0 0 0 0 0 0.1524 -0.4620 0.3965 C 0 0 0 0 0 0 1.4542 -0.9288 0.1362 C 0 0 0 0 0 0 2.5484 -0.0425 0.1467 C 0 0 0 0 0 0 2.3382 1.3236 0.4215 C 0 0 0 0 0 0 1.7082 -2.6659 -0.2257 S 0 0 0 0 0 0 3.1435 -2.9512 -0.3702 O 0 0 0 0 0 0 0.8599 -3.4734 0.6623 O 0 0 0 0 0 0 1.0275 -2.8946 -1.7871 N 0 0 0 0 0 0 1.4314 -2.2037 -2.9154 C 0 0 0 0 0 0 1.9648 -0.9799 -2.9492 N 0 0 0 0 0 0 2.2522 -0.5578 -4.2491 C 0 0 0 0 0 0 1.9050 -1.4751 -5.2079 C 0 0 0 0 0 0 1.2090 -2.9115 -4.5091 S 0 0 0 0 0 0 -2.0117 8.3797 2.3008 H 0 0 0 0 0 0 -1.4019 9.2193 0.8845 H 0 0 0 0 0 0 -2.1037 7.6132 0.7234 H 0 0 0 0 0 0 1.7257 8.1171 2.7075 H 0 0 0 0 0 0 0.8775 9.5191 2.0651 H 0 0 0 0 0 0 0.2464 8.6772 3.4705 H 0 0 0 0 0 0 0.0789 6.8794 -0.4895 H 0 0 0 0 0 0 0.7429 8.4796 -0.2437 H 0 0 0 0 0 0 1.6416 7.0879 0.3195 H 0 0 0 0 0 0 0.6236 5.4274 0.7597 H 0 0 0 0 0 0 1.3819 3.7686 0.2716 H 0 0 0 0 0 0 -1.0607 1.2569 0.8606 H 0 0 0 0 0 0 -0.6748 -1.1565 0.3833 H 0 0 0 0 0 0 3.5390 -0.4175 -0.0656 H 0 0 0 0 0 0 3.1839 1.9954 0.4247 H 0 0 0 0 0 0 0.6745 -3.8233 -1.9379 H 0 0 0 0 0 0 2.7016 0.4135 -4.3996 H 0 0 0 0 0 0 2.0180 -1.3949 -6.2785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC02886256 > -21.5129 > 0.000101849 > 1 > ZINC02886256-2887 $$$$ ZINC02886274 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1918 -8.2033 -0.0833 C 0 0 0 0 0 0 2.2063 -8.6294 0.8264 C 0 0 0 0 0 0 1.3350 -7.6879 1.4052 C 0 0 0 0 0 0 1.4481 -6.3230 1.0779 C 0 0 0 0 0 0 2.4380 -5.8847 0.1680 C 0 0 0 0 0 0 3.3088 -6.8391 -0.4139 C 0 0 0 0 0 0 2.4820 -4.4916 -0.1125 N 0 0 0 0 0 0 3.3488 -3.7631 -0.8330 C 0 0 0 0 0 0 4.3264 -4.2145 -1.4248 O 0 0 0 0 0 0 3.0640 -2.2601 -0.8922 C 0 0 0 0 0 0 1.9345 -1.9528 -0.0742 O 0 0 0 0 0 0 1.5237 -0.6419 0.0071 C 0 0 0 0 0 0 0.4024 -0.3795 0.8218 C 0 0 0 0 0 0 -0.0895 0.9324 0.9689 C 0 0 0 0 0 0 0.5497 1.9935 0.3018 C 0 0 0 0 0 0 1.6619 1.7482 -0.5249 C 0 0 0 0 0 0 2.1515 0.4346 -0.6710 C 0 0 0 0 0 0 -0.0657 3.6657 0.4935 S 0 0 0 0 0 0 0.3573 4.4514 -0.6752 O 0 0 0 0 0 0 -1.4830 3.5968 0.8784 O 0 0 0 0 0 0 0.8145 4.2632 1.8646 N 0 0 0 0 0 0 0.4241 3.8468 3.2263 C 0 0 0 0 0 0 1.3856 2.7844 3.7896 C 0 0 0 0 0 0 2.8427 3.2555 3.7113 C 0 0 0 0 0 0 3.1909 3.6227 2.2638 C 0 0 0 0 0 0 2.2216 4.6821 1.7084 C 0 0 0 0 0 0 0.3607 -5.1903 1.8044 Cl 0 0 0 0 0 0 3.8615 -8.9232 -0.5321 H 0 0 0 0 0 0 2.1179 -9.6765 1.0785 H 0 0 0 0 0 0 0.5761 -8.0114 2.1023 H 0 0 0 0 0 0 4.0740 -6.5545 -1.1197 H 0 0 0 0 0 0 1.7547 -3.9382 0.3224 H 0 0 0 0 0 0 2.8757 -1.9835 -1.9307 H 0 0 0 0 0 0 3.9494 -1.7256 -0.5445 H 0 0 0 0 0 0 -0.0871 -1.1934 1.3373 H 0 0 0 0 0 0 -0.9502 1.1339 1.5900 H 0 0 0 0 0 0 2.1327 2.5730 -1.0400 H 0 0 0 0 0 0 3.0076 0.2825 -1.3108 H 0 0 0 0 0 0 0.4278 4.7276 3.8694 H 0 0 0 0 0 0 -0.6015 3.4755 3.2290 H 0 0 0 0 0 0 1.2732 1.8492 3.2418 H 0 0 0 0 0 0 1.1224 2.5626 4.8245 H 0 0 0 0 0 0 3.5122 2.4756 4.0751 H 0 0 0 0 0 0 2.9872 4.1218 4.3582 H 0 0 0 0 0 0 3.1640 2.7280 1.6423 H 0 0 0 0 0 0 4.2138 3.9974 2.2118 H 0 0 0 0 0 0 2.4403 4.8900 0.6603 H 0 0 0 0 0 0 2.3605 5.6251 2.2384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02886274 > -0.402081 > 5.45617e-05 > 1 > ZINC02886274-2888 $$$$ ZINC02886293 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.0190 -2.2974 -3.5265 C 0 0 0 0 0 0 2.4393 -2.0034 -2.1274 C 0 0 0 0 0 0 2.9804 -0.6356 -1.6406 C 0 0 0 0 0 0 2.9104 -3.1000 -1.1499 C 0 0 0 0 0 0 0.8910 -2.0505 -2.2138 C 0 0 0 0 0 0 0.3667 -3.0959 -2.5909 O 0 0 0 0 0 0 0.2407 -0.9185 -1.8623 N 0 0 0 0 0 0 -1.0839 -0.6003 -1.7987 C 0 0 0 0 0 0 -2.4063 -1.5659 -2.1633 S 0 0 0 0 0 0 -1.1691 0.7005 -1.3991 N 0 0 0 0 0 0 -2.3260 1.4635 -1.0829 C 0 0 0 0 0 0 -2.4620 2.7421 -1.6662 C 0 0 0 0 0 0 -3.5617 3.5590 -1.3357 C 0 0 0 0 0 0 -4.5173 3.1015 -0.4079 C 0 0 0 0 0 0 -4.3826 1.8364 0.1932 C 0 0 0 0 0 0 -3.2809 1.0218 -0.1357 C 0 0 0 0 0 0 -5.8967 4.1503 0.0496 S 0 0 0 0 0 0 -5.8872 5.3772 -0.7604 O 0 0 0 0 0 0 -7.1062 3.3290 0.1945 O 0 0 0 0 0 0 -5.5131 4.6387 1.6576 N 0 0 0 0 0 0 -4.3567 5.1126 2.1528 C 0 0 0 0 0 0 -4.0544 4.8951 3.5122 C 0 0 0 0 0 0 -2.8460 5.3672 4.0605 C 0 0 0 0 0 0 -1.9204 6.0741 3.2543 C 0 0 0 0 0 0 -2.2353 6.2994 1.9005 C 0 0 0 0 0 0 -3.4426 5.8285 1.3515 C 0 0 0 0 0 0 -0.7159 6.5672 3.7044 O 0 0 0 0 0 0 -0.3981 6.4079 5.0794 C 0 0 0 0 0 0 2.6976 -1.5545 -4.2578 H 0 0 0 0 0 0 4.1092 -2.2998 -3.5163 H 0 0 0 0 0 0 2.6985 -3.2732 -3.8968 H 0 0 0 0 0 0 2.6272 -0.3890 -0.6381 H 0 0 0 0 0 0 4.0702 -0.6477 -1.5934 H 0 0 0 0 0 0 2.7062 0.1767 -2.3155 H 0 0 0 0 0 0 2.5876 -4.0916 -1.4732 H 0 0 0 0 0 0 3.9974 -3.1260 -1.0703 H 0 0 0 0 0 0 2.5101 -2.9422 -0.1475 H 0 0 0 0 0 0 0.8863 -0.2031 -1.5849 H 0 0 0 0 0 0 -0.3195 1.2389 -1.4111 H 0 0 0 0 0 0 -1.7342 3.1018 -2.3790 H 0 0 0 0 0 0 -3.6777 4.5343 -1.7858 H 0 0 0 0 0 0 -5.1233 1.5017 0.9046 H 0 0 0 0 0 0 -3.1793 0.0546 0.3364 H 0 0 0 0 0 0 -6.1960 4.3197 2.3247 H 0 0 0 0 0 0 -4.7419 4.3569 4.1482 H 0 0 0 0 0 0 -2.6531 5.1729 5.1041 H 0 0 0 0 0 0 -1.5442 6.8482 1.2779 H 0 0 0 0 0 0 -3.6597 6.0384 0.3148 H 0 0 0 0 0 0 0.5681 6.8702 5.2810 H 0 0 0 0 0 0 -1.1359 6.8949 5.7185 H 0 0 0 0 0 0 -0.3222 5.3543 5.3515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02886293 > -4.02516 > 5.00691e-05 > 1 > ZINC02886293-2889 $$$$ ZINC02886738 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -11.0821 -3.9671 0.4951 C 0 0 0 0 0 0 -10.8814 -4.3183 1.9719 C 0 0 0 0 0 0 -9.7422 -3.6305 2.4644 O 0 0 0 0 0 0 -9.3734 -3.7902 3.7514 C 0 0 0 0 0 0 -9.9868 -4.5166 4.5360 O 0 0 0 0 0 0 -8.1548 -2.9985 4.1134 C 0 0 0 0 0 0 -7.5050 -2.1991 3.1518 C 0 0 0 0 0 0 -6.4085 -1.4688 3.4212 N 0 0 0 0 0 0 -5.9575 -1.5395 4.6650 C 0 0 0 0 0 0 -6.4690 -2.2459 5.6602 N 0 0 0 0 0 0 -7.5585 -2.9719 5.3932 C 0 0 0 0 0 0 -8.0101 -3.6526 6.4499 N 0 0 0 0 0 0 -4.5137 -0.5886 5.0723 S 0 0 0 0 0 0 -4.2207 0.3048 3.5138 C 0 0 0 0 0 0 -3.0188 1.2587 3.5337 C 0 0 0 0 0 0 -2.1419 1.0403 4.3716 O 0 0 0 0 0 0 -2.9278 2.2776 2.6255 N 0 0 0 0 0 0 -2.0198 3.3707 2.8517 C 0 0 0 0 0 0 -0.6397 3.1396 3.0775 C 0 0 0 0 0 0 0.2466 4.2121 3.2911 C 0 0 0 0 0 0 -0.2300 5.5349 3.2704 C 0 0 0 0 0 0 -1.5929 5.7844 3.0273 C 0 0 0 0 0 0 -2.4876 4.7181 2.8124 C 0 0 0 0 0 0 -4.1873 5.1194 2.4644 S 0 0 0 0 0 0 -4.9919 3.5221 2.2096 C 0 0 2 0 0 0 -5.2963 3.1667 3.1946 H 0 0 0 0 0 0 -3.9407 2.5757 1.5954 C 0 0 2 0 0 0 -3.4186 3.1299 0.8118 H 0 0 0 0 0 0 -4.5173 1.4300 0.7696 C 0 0 0 0 0 0 -5.7623 1.4858 0.2659 C 0 0 0 0 0 0 -6.6038 2.6479 0.4893 C 0 0 0 0 0 0 -6.2631 3.5966 1.3810 C 0 0 0 0 0 0 -11.9528 -4.4828 0.0898 H 0 0 0 0 0 0 -11.2375 -2.8960 0.3641 H 0 0 0 0 0 0 -10.2153 -4.2578 -0.0987 H 0 0 0 0 0 0 -10.7434 -5.3943 2.0879 H 0 0 0 0 0 0 -11.7630 -4.0360 2.5495 H 0 0 0 0 0 0 -7.8545 -2.1266 2.1324 H 0 0 0 0 0 0 -7.5284 -3.5997 7.3340 H 0 0 0 0 0 0 -8.8225 -4.2517 6.3783 H 0 0 0 0 0 0 -5.1353 0.8524 3.2952 H 0 0 0 0 0 0 -4.0645 -0.4325 2.7275 H 0 0 0 0 0 0 -0.2496 2.1318 3.0967 H 0 0 0 0 0 0 1.2936 4.0167 3.4737 H 0 0 0 0 0 0 0.4493 6.3585 3.4355 H 0 0 0 0 0 0 -1.9554 6.8015 2.9996 H 0 0 0 0 0 0 -3.8813 0.5805 0.5645 H 0 0 0 0 0 0 -6.1369 0.6624 -0.3260 H 0 0 0 0 0 0 -7.5203 2.7558 -0.0733 H 0 0 0 0 0 0 -6.9048 4.4511 1.5426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02886738 > 25_S_24_27_32_26 > 27_S_17_25_29_28 > -84.3494 > 7.96306e-05 > 1 > 25_S_24_27_32_26 > 27_S_17_25_29_28 > 25_S_24_27_32_26 > 27_S_17_25_29_28 > ZINC02886738-2890 $$$$ ZINC02887701 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.9341 4.2675 0.1502 C 0 0 0 0 0 0 -5.8361 3.3699 0.1013 O 0 0 0 0 0 0 -6.0979 2.0149 0.0373 C 0 0 0 0 0 0 -7.4037 1.4631 0.0162 C 0 0 0 0 0 0 -7.5901 0.0687 -0.0500 C 0 0 0 0 0 0 -6.4769 -0.7901 -0.0959 C 0 0 0 0 0 0 -5.1762 -0.2539 -0.0756 C 0 0 0 0 0 0 -4.9851 1.1430 -0.0093 C 0 0 0 0 0 0 -3.7538 1.6809 0.0114 N 0 0 0 0 0 0 -2.4535 1.0360 -0.0220 C 0 0 0 0 0 0 -1.3038 2.0460 0.0228 C 0 0 0 0 0 0 -1.5650 3.2475 0.0845 O 0 0 0 0 0 0 -0.0722 1.5159 -0.0145 N 0 0 0 0 0 0 1.1866 2.1625 0.0163 C 0 0 0 0 0 0 1.3673 3.4799 0.1331 N 0 0 0 0 0 0 2.7184 3.8318 0.1417 C 0 0 0 0 0 0 3.5692 2.7591 0.0245 C 0 0 0 0 0 0 2.6881 1.2565 -0.0935 S 0 0 0 0 0 0 5.0621 2.7885 0.0008 C 0 0 0 0 0 0 5.6477 2.9491 1.3919 C 0 0 0 0 0 0 5.7650 1.8267 2.2396 C 0 0 0 0 0 0 6.3039 1.9684 3.5336 C 0 0 0 0 0 0 6.7266 3.2337 3.9853 C 0 0 0 0 0 0 6.6085 4.3563 3.1426 C 0 0 0 0 0 0 6.0700 4.2165 1.8493 C 0 0 0 0 0 0 5.9572 5.3046 1.0509 F 0 0 0 0 0 0 -7.5557 4.1862 -0.7424 H 0 0 0 0 0 0 -7.5472 4.0996 1.0366 H 0 0 0 0 0 0 -6.5594 5.2899 0.1982 H 0 0 0 0 0 0 -8.2808 2.0898 0.0500 H 0 0 0 0 0 0 -8.5895 -0.3416 -0.0655 H 0 0 0 0 0 0 -6.6191 -1.8596 -0.1467 H 0 0 0 0 0 0 -4.3313 -0.9240 -0.1113 H 0 0 0 0 0 0 -3.6989 2.6969 0.0620 H 0 0 0 0 0 0 -2.3721 0.4423 -0.9333 H 0 0 0 0 0 0 -2.3676 0.3599 0.8297 H 0 0 0 0 0 0 -0.0360 0.5134 -0.0755 H 0 0 0 0 0 0 2.9879 4.8742 0.2378 H 0 0 0 0 0 0 5.4502 1.8718 -0.4441 H 0 0 0 0 0 0 5.4058 3.5998 -0.6423 H 0 0 0 0 0 0 5.4366 0.8553 1.8994 H 0 0 0 0 0 0 6.3904 1.1071 4.1806 H 0 0 0 0 0 0 7.1384 3.3450 4.9779 H 0 0 0 0 0 0 6.9278 5.3294 3.4850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC02887701 > -8.4683 > 0.00010167 > 1 > ZINC02887701-2891 $$$$ ZINC02887966 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1331 15.6007 4.4137 C 0 0 0 0 0 0 -2.5623 15.5697 3.8625 C 0 0 0 0 0 0 -2.6821 14.7774 2.6032 C 0 0 0 0 0 0 -3.1595 13.4988 2.4586 C 0 0 0 0 0 0 -3.1212 13.0562 1.1057 C 0 0 0 0 0 0 -2.6204 13.9794 0.2288 C 0 0 0 0 0 0 -2.1771 15.4429 1.0650 S 0 0 0 0 0 0 -2.4569 13.8418 -1.1325 N 0 0 0 0 0 0 -2.8428 12.6810 -1.5861 C 0 0 0 0 0 0 -3.3927 11.6373 -0.7958 N 0 0 0 0 0 0 -3.5434 11.7481 0.5485 C 0 0 0 0 0 0 -3.9774 10.8369 1.2586 O 0 0 0 0 0 0 -3.8518 10.4276 -1.4924 C 0 0 0 0 0 0 -2.6639 9.5370 -1.8377 C 0 0 0 0 0 0 -1.9991 9.7754 -2.8432 O 0 0 0 0 0 0 -2.3986 8.5374 -0.9854 N 0 0 0 0 0 0 -1.3799 7.6634 -1.1524 N 0 0 0 0 0 0 -1.1535 6.8221 -0.2061 C 0 0 0 0 0 0 -0.0590 5.8136 -0.2567 C 0 0 0 0 0 0 -0.1165 4.6306 0.5491 C 0 0 0 0 0 0 -1.2228 4.3171 1.3871 C 0 0 0 0 0 0 -1.2410 3.1460 2.1683 C 0 0 0 0 0 0 -0.1569 2.2545 2.1302 C 0 0 0 0 0 0 0.9432 2.5344 1.3030 C 0 0 0 0 0 0 0.9657 3.7055 0.5172 C 0 0 0 0 0 0 2.0826 3.9384 -0.3037 C 0 0 0 0 0 0 2.1366 5.0865 -1.1046 C 0 0 0 0 0 0 1.0840 6.0164 -1.0894 C 0 0 0 0 0 0 1.2327 7.1098 -1.8975 O 0 0 0 0 0 0 -0.4444 16.0481 3.6963 H 0 0 0 0 0 0 -1.0816 16.1844 5.3329 H 0 0 0 0 0 0 -0.7763 14.5946 4.6360 H 0 0 0 0 0 0 -2.9020 16.5900 3.6801 H 0 0 0 0 0 0 -3.2336 15.1605 4.6183 H 0 0 0 0 0 0 -3.5279 12.8712 3.2573 H 0 0 0 0 0 0 -2.7664 12.4362 -2.6474 H 0 0 0 0 0 0 -4.3596 10.6995 -2.4193 H 0 0 0 0 0 0 -4.5916 9.8640 -0.9210 H 0 0 0 0 0 0 -2.9518 8.4334 -0.1457 H 0 0 0 0 0 0 -1.7812 6.8545 0.6836 H 0 0 0 0 0 0 -2.0936 4.9484 1.4532 H 0 0 0 0 0 0 -2.0927 2.9294 2.7972 H 0 0 0 0 0 0 -0.1706 1.3551 2.7291 H 0 0 0 0 0 0 1.7715 1.8410 1.2730 H 0 0 0 0 0 0 2.9035 3.2366 -0.3291 H 0 0 0 0 0 0 2.9955 5.2600 -1.7369 H 0 0 0 0 0 0 0.4355 7.6304 -1.9376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC02887966 > -4.60732 > 9.963e-05 > 1 > ZINC02887966-2892 $$$$ ZINC02890504 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.4177 6.6803 -8.0582 C 0 0 0 0 0 0 -0.4853 7.8051 -8.5389 C 0 0 0 0 0 0 -0.1144 8.5361 -9.6875 C 0 0 0 0 0 0 -0.9276 9.5821 -10.1596 C 0 0 0 0 0 0 -2.1187 9.9012 -9.4845 C 0 0 0 0 0 0 -2.4969 9.1776 -8.3381 C 0 0 0 0 0 0 -1.6835 8.1247 -7.8513 C 0 0 0 0 0 0 -2.0088 7.3502 -6.7032 N 0 0 0 0 0 0 -3.0013 7.4678 -5.8047 C 0 0 0 0 0 0 -3.8755 8.3312 -5.8189 O 0 0 0 0 0 0 -3.0031 6.4224 -4.6861 C 0 0 0 0 0 0 -1.8606 5.5780 -4.8230 O 0 0 0 0 0 0 -1.6677 4.5676 -3.9068 C 0 0 0 0 0 0 -2.5462 4.3044 -2.8240 C 0 0 0 0 0 0 -2.2732 3.2513 -1.9280 C 0 0 0 0 0 0 -1.1277 2.4563 -2.1156 C 0 0 0 0 0 0 -0.2471 2.7068 -3.1811 C 0 0 0 0 0 0 -0.5187 3.7595 -4.0727 C 0 0 0 0 0 0 0.5719 4.0647 -5.3771 Cl 0 0 0 0 0 0 -0.7504 1.1400 -0.9678 S 0 0 0 0 0 0 -0.8019 -0.1404 -1.6842 O 0 0 0 0 0 0 -1.5222 1.3550 0.2642 O 0 0 0 0 0 0 0.9002 1.4261 -0.5914 N 0 0 1 0 0 0 1.2591 2.5757 0.2433 C 0 0 0 0 0 0 1.4591 2.1277 1.6978 C 0 0 0 0 0 0 2.5090 3.2520 -0.3349 C 0 0 0 0 0 0 -0.1136 5.7282 -8.0766 H 0 0 0 0 0 0 1.3007 6.5799 -8.6897 H 0 0 0 0 0 0 0.7581 6.8703 -7.0398 H 0 0 0 0 0 0 0.7978 8.2986 -10.2154 H 0 0 0 0 0 0 -0.6387 10.1383 -11.0397 H 0 0 0 0 0 0 -2.7474 10.7023 -9.8450 H 0 0 0 0 0 0 -3.4212 9.4526 -7.8545 H 0 0 0 0 0 0 -1.3837 6.5843 -6.4976 H 0 0 0 0 0 0 -3.9241 5.8418 -4.7548 H 0 0 0 0 0 0 -2.9882 6.9407 -3.7261 H 0 0 0 0 0 0 -3.4342 4.8947 -2.6559 H 0 0 0 0 0 0 -2.9347 3.0477 -1.0976 H 0 0 0 0 0 0 0.6311 2.0904 -3.3042 H 0 0 0 0 0 0 1.3159 0.5549 -0.2656 H 0 0 0 0 0 0 0.4403 3.2975 0.2160 H 0 0 0 0 0 0 2.2718 1.4065 1.7916 H 0 0 0 0 0 0 1.6974 2.9774 2.3386 H 0 0 0 0 0 0 0.5546 1.6664 2.0976 H 0 0 0 0 0 0 2.3406 3.5818 -1.3608 H 0 0 0 0 0 0 2.7845 4.1311 0.2489 H 0 0 0 0 0 0 3.3654 2.5768 -0.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02890504 > -17.1408 > 7.3407e-05 > 1 > 23_R_20_24_40 > 23_R_20_24_40 > ZINC02890504-2893 $$$$ ZINC02891039 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.9901 4.3605 1.8735 C 0 0 0 0 0 0 -4.5746 4.2671 0.5189 O 0 0 0 0 0 0 -3.3914 3.6185 0.2433 C 0 0 0 0 0 0 -3.0100 3.5357 -1.1095 C 0 0 0 0 0 0 -1.8159 2.8906 -1.4851 C 0 0 0 0 0 0 -0.9750 2.3125 -0.5094 C 0 0 0 0 0 0 -1.3543 2.3939 0.8498 C 0 0 0 0 0 0 -2.5499 3.0393 1.2246 C 0 0 0 0 0 0 0.2687 1.6466 -0.9058 C 0 0 0 0 0 0 1.1869 1.1717 -0.0488 N 0 0 0 0 0 0 1.1734 1.1975 0.9545 H 0 0 0 0 0 0 2.1356 0.6577 -0.8347 C 0 0 0 0 0 0 1.8561 0.7897 -2.1296 N 0 0 0 0 0 0 0.6360 1.4363 -2.1765 N 0 0 0 0 0 0 3.5733 -0.0897 -0.1545 S 0 0 0 0 0 0 4.3193 -0.7169 -1.7014 C 0 0 0 0 0 0 5.6297 -1.4821 -1.5158 C 0 0 0 0 0 0 6.0539 -2.1699 -2.4400 O 0 0 0 0 0 0 6.2371 -1.3526 -0.3234 N 0 0 0 0 0 0 7.4514 -1.9257 0.1444 C 0 0 0 0 0 0 7.6502 -1.9656 1.5409 C 0 0 0 0 0 0 8.8364 -2.5007 2.0786 C 0 0 0 0 0 0 9.8401 -2.9947 1.2245 C 0 0 0 0 0 0 9.6580 -2.9507 -0.1731 C 0 0 0 0 0 0 8.4709 -2.4138 -0.7097 C 0 0 0 0 0 0 10.9034 -3.5448 -1.2800 S 0 0 0 0 0 0 12.0610 -4.5716 -0.3342 C 0 0 0 0 0 0 -5.1453 3.3738 2.3118 H 0 0 0 0 0 0 -4.2682 4.9150 2.4745 H 0 0 0 0 0 0 -5.9386 4.8953 1.9223 H 0 0 0 0 0 0 -3.6426 3.9729 -1.8685 H 0 0 0 0 0 0 -1.5477 2.8421 -2.5312 H 0 0 0 0 0 0 -0.7377 1.9600 1.6212 H 0 0 0 0 0 0 -2.8010 3.0765 2.2734 H 0 0 0 0 0 0 3.6061 -1.3745 -2.2003 H 0 0 0 0 0 0 4.5076 0.1181 -2.3772 H 0 0 0 0 0 0 5.7060 -0.8120 0.3433 H 0 0 0 0 0 0 6.8920 -1.5911 2.2134 H 0 0 0 0 0 0 8.9784 -2.5305 3.1489 H 0 0 0 0 0 0 10.7448 -3.3940 1.6548 H 0 0 0 0 0 0 8.3674 -2.3806 -1.7840 H 0 0 0 0 0 0 11.5275 -5.3610 0.1955 H 0 0 0 0 0 0 12.7802 -5.0366 -1.0086 H 0 0 0 0 0 0 12.6126 -3.9686 0.3868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02891039 > -15.5369 > 0.000117543 > 1 > ZINC02891039-2894 $$$$ ZINC02897891 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.7077 -0.3566 -2.2415 C 0 0 0 0 0 0 5.7616 0.8503 -2.2568 C 0 0 0 0 0 0 4.3384 0.4912 -1.8064 C 0 0 0 0 0 0 3.3965 1.7018 -1.8235 C 0 0 0 0 0 0 2.1055 1.2984 -1.3980 O 0 0 0 0 0 0 1.1265 2.2059 -1.3410 C 0 0 0 0 0 0 1.2609 3.3933 -1.6298 O 0 0 0 0 0 0 -0.0173 1.5635 -0.8991 N 0 0 0 0 0 0 -1.3038 2.1123 -0.6613 C 0 0 0 0 0 0 -1.7260 3.3638 -1.1752 C 0 0 0 0 0 0 -3.0239 3.8407 -0.9051 C 0 0 0 0 0 0 -3.9038 3.0682 -0.1245 C 0 0 0 0 0 0 -3.5010 1.8180 0.3794 C 0 0 0 0 0 0 -2.2037 1.3406 0.1067 C 0 0 0 0 0 0 -5.5457 3.6791 0.2530 S 0 0 0 0 0 0 -5.8227 4.8980 -0.5207 O 0 0 0 0 0 0 -6.4871 2.5514 0.2796 O 0 0 0 0 0 0 -5.4235 4.1761 1.8998 N 0 0 0 0 0 0 -4.4978 4.9513 2.4955 C 0 0 0 0 0 0 -3.7863 5.9416 1.7815 C 0 0 0 0 0 0 -2.8183 6.7319 2.4314 C 0 0 0 0 0 0 -2.5583 6.5432 3.8020 C 0 0 0 0 0 0 -3.2718 5.5677 4.5223 C 0 0 0 0 0 0 -4.2402 4.7777 3.8724 C 0 0 0 0 0 0 -2.9261 5.3119 6.3754 Br 0 0 0 0 0 0 6.7934 -0.7802 -1.2403 H 0 0 0 0 0 0 6.3566 -1.1437 -2.9097 H 0 0 0 0 0 0 7.7087 -0.0703 -2.5658 H 0 0 0 0 0 0 5.7317 1.2710 -3.2631 H 0 0 0 0 0 0 6.1642 1.6311 -1.6098 H 0 0 0 0 0 0 4.3681 0.0724 -0.7996 H 0 0 0 0 0 0 3.9352 -0.2878 -2.4547 H 0 0 0 0 0 0 3.3380 2.1215 -2.8291 H 0 0 0 0 0 0 3.7738 2.4843 -1.1632 H 0 0 0 0 0 0 0.1271 0.5921 -0.6760 H 0 0 0 0 0 0 -1.0770 3.9742 -1.7853 H 0 0 0 0 0 0 -3.3480 4.7947 -1.2948 H 0 0 0 0 0 0 -4.1916 1.2347 0.9707 H 0 0 0 0 0 0 -1.9050 0.3792 0.4990 H 0 0 0 0 0 0 -6.0287 3.6432 2.5028 H 0 0 0 0 0 0 -3.9815 6.1182 0.7338 H 0 0 0 0 0 0 -2.2791 7.4867 1.8776 H 0 0 0 0 0 0 -1.8167 7.1480 4.3038 H 0 0 0 0 0 0 -4.7739 4.0340 4.4453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC02897891 > -19.8252 > 5.16345e-05 > 1 > ZINC02897891-2895 $$$$ ZINC02899299 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.7180 -0.3661 -2.2173 C 0 0 0 0 0 0 5.7661 0.8353 -2.2682 C 0 0 0 0 0 0 4.3489 0.4868 -1.7914 C 0 0 0 0 0 0 3.4012 1.6919 -1.8444 C 0 0 0 0 0 0 2.1160 1.2990 -1.3920 O 0 0 0 0 0 0 1.1336 2.2040 -1.3592 C 0 0 0 0 0 0 1.2601 3.3800 -1.6941 O 0 0 0 0 0 0 -0.0029 1.5735 -0.8825 N 0 0 0 0 0 0 -1.2909 2.1225 -0.6519 C 0 0 0 0 0 0 -1.7170 3.3670 -1.1799 C 0 0 0 0 0 0 -3.0164 3.8431 -0.9150 C 0 0 0 0 0 0 -3.8938 3.0770 -0.1254 C 0 0 0 0 0 0 -3.4869 1.8344 0.3935 C 0 0 0 0 0 0 -2.1881 1.3580 0.1264 C 0 0 0 0 0 0 -5.5395 3.6846 0.2412 S 0 0 0 0 0 0 -5.8114 4.9064 -0.5296 O 0 0 0 0 0 0 -6.4796 2.5555 0.2539 O 0 0 0 0 0 0 -5.4345 4.1746 1.8913 N 0 0 0 0 0 0 -4.5276 4.9586 2.5001 C 0 0 0 0 0 0 -4.3217 4.8086 3.8882 C 0 0 0 0 0 0 -3.3758 5.6097 4.5574 C 0 0 0 0 0 0 -2.6348 6.5700 3.8450 C 0 0 0 0 0 0 -2.8429 6.7331 2.4636 C 0 0 0 0 0 0 -3.7884 5.9333 1.7929 C 0 0 0 0 0 0 -1.7262 7.3378 4.4893 F 0 0 0 0 0 0 6.8149 -0.7521 -1.2020 H 0 0 0 0 0 0 6.3645 -1.1789 -2.8527 H 0 0 0 0 0 0 7.7146 -0.0876 -2.5613 H 0 0 0 0 0 0 5.7249 1.2184 -3.2889 H 0 0 0 0 0 0 6.1710 1.6411 -1.6542 H 0 0 0 0 0 0 4.3898 0.1057 -0.7703 H 0 0 0 0 0 0 3.9433 -0.3173 -2.4068 H 0 0 0 0 0 0 3.3314 2.0739 -2.8642 H 0 0 0 0 0 0 3.7810 2.4999 -1.2170 H 0 0 0 0 0 0 0.1481 0.6104 -0.6296 H 0 0 0 0 0 0 -1.0709 3.9731 -1.7970 H 0 0 0 0 0 0 -3.3435 4.7911 -1.3165 H 0 0 0 0 0 0 -4.1759 1.2560 0.9914 H 0 0 0 0 0 0 -1.8864 0.4023 0.5300 H 0 0 0 0 0 0 -6.0537 3.6492 2.4859 H 0 0 0 0 0 0 -4.8800 4.0765 4.4530 H 0 0 0 0 0 0 -3.2154 5.4918 5.6187 H 0 0 0 0 0 0 -2.2791 7.4773 1.9212 H 0 0 0 0 0 0 -3.9443 6.0919 0.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02899299 > -27.6723 > 8.54936e-05 > 1 > ZINC02899299-2896 $$$$ ZINC02905647 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.7542 0.1542 -2.0479 C 0 0 0 0 0 0 -11.7787 1.3096 -1.9612 C 0 0 0 0 0 0 -11.4507 1.8665 -0.7095 C 0 0 0 0 0 0 -10.5472 2.9433 -0.6255 C 0 0 0 0 0 0 -9.9657 3.4832 -1.7983 C 0 0 0 0 0 0 -10.2930 2.9134 -3.0476 C 0 0 0 0 0 0 -11.1966 1.8368 -3.1307 C 0 0 0 0 0 0 -9.0314 4.5557 -1.7990 N 0 0 0 0 0 0 -8.7616 5.4554 -0.8363 C 0 0 0 0 0 0 -9.3356 5.5137 0.2480 O 0 0 0 0 0 0 -7.6760 6.4789 -1.1610 C 0 0 0 0 0 0 -6.6308 6.6068 -0.0309 C 0 0 2 0 0 0 -7.0909 6.4995 0.9525 H 0 0 0 0 0 0 -5.9309 7.9607 -0.0382 C 0 0 0 0 0 0 -6.5489 9.0217 -0.0284 O 0 0 0 0 0 0 -4.5994 7.8934 -0.0651 N 0 0 0 0 0 0 -3.9959 6.6572 -0.1395 C 0 0 0 0 0 0 -2.7079 6.5910 -0.1792 N 0 0 0 0 0 0 -2.2830 5.2387 -0.2715 N 0 0 0 0 0 0 -1.0360 5.0924 -0.0851 C 0 0 0 0 0 0 -0.3273 3.8183 -0.1179 C 0 0 0 0 0 0 1.0162 3.5760 0.0704 C 0 0 0 0 0 0 1.3355 2.1865 -0.0372 C 0 0 0 0 0 0 0.2484 1.3972 -0.3019 C 0 0 0 0 0 0 -1.2082 2.3395 -0.4283 S 0 0 0 0 0 0 2.0448 4.6308 0.3567 C 0 0 0 0 0 0 -5.3047 5.3966 -0.1748 S 0 0 0 0 0 0 -13.7739 0.5295 -2.1373 H 0 0 0 0 0 0 -12.5411 -0.4733 -2.9137 H 0 0 0 0 0 0 -12.6954 -0.4718 -1.1570 H 0 0 0 0 0 0 -11.8882 1.4711 0.1958 H 0 0 0 0 0 0 -10.3119 3.3325 0.3535 H 0 0 0 0 0 0 -9.8595 3.3002 -3.9579 H 0 0 0 0 0 0 -11.4409 1.4184 -4.0964 H 0 0 0 0 0 0 -8.5207 4.6762 -2.6580 H 0 0 0 0 0 0 -8.1898 7.4298 -1.3109 H 0 0 0 0 0 0 -7.1850 6.2457 -2.1061 H 0 0 0 0 0 0 -4.0457 8.7330 -0.0597 H 0 0 0 0 0 0 -0.4056 5.9636 0.1196 H 0 0 0 0 0 0 2.3437 1.8156 0.0828 H 0 0 0 0 0 0 0.2086 0.3250 -0.4301 H 0 0 0 0 0 0 2.0939 5.3641 -0.4487 H 0 0 0 0 0 0 1.8177 5.1639 1.2803 H 0 0 0 0 0 0 3.0409 4.2013 0.4662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02905647 > 12_R_27_14_11_13 > -21.8167 > 7.02461e-05 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC02905647-2897 $$$$ ZINC02907641 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.8526 0.0087 -2.4724 C 0 0 0 0 0 0 4.3933 -1.1634 -1.7186 N 0 0 0 0 0 0 3.5329 -2.0876 -2.4660 C 0 0 0 0 0 0 4.1193 -0.9852 -0.0201 S 0 0 0 0 0 0 5.2136 -0.1613 0.5134 O 0 0 0 0 0 0 3.8469 -2.3249 0.5200 O 0 0 0 0 0 0 2.6042 -0.0281 0.0401 C 0 0 0 0 0 0 1.3613 -0.6873 0.0535 C 0 0 0 0 0 0 0.1723 0.0680 0.0890 C 0 0 0 0 0 0 0.2174 1.4790 0.1158 C 0 0 0 0 0 0 1.4752 2.1303 0.1078 C 0 0 0 0 0 0 2.6661 1.3773 0.0716 C 0 0 0 0 0 0 -0.9562 2.1416 0.1443 N 0 0 0 0 0 0 -1.1940 3.5110 0.1992 C 0 0 0 0 0 0 -2.4057 4.1092 0.1684 C 0 0 0 0 0 0 -2.6937 5.5196 0.2297 C 0 0 0 0 0 0 -1.8134 6.5225 0.3874 C 0 0 0 0 0 0 -4.0497 5.6522 0.1273 N 0 0 0 0 0 0 -4.5196 6.3533 0.6818 H 0 0 0 0 0 0 -4.6341 4.3908 0.0566 N 0 0 0 0 0 0 -3.6890 3.4183 0.0666 C 0 0 0 0 0 0 -3.8863 2.2018 -0.0007 O 0 0 0 0 0 0 -6.0491 4.2526 -0.0489 C 0 0 0 0 0 0 -6.7280 3.1446 0.5125 C 0 0 0 0 0 0 -8.1294 3.0404 0.4145 C 0 0 0 0 0 0 -8.8677 4.0431 -0.2404 C 0 0 0 0 0 0 -8.2039 5.1519 -0.7968 C 0 0 0 0 0 0 -6.8025 5.2583 -0.6993 C 0 0 0 0 0 0 -10.5830 3.9155 -0.3590 Cl 0 0 0 0 0 0 5.6573 0.5123 -1.9348 H 0 0 0 0 0 0 5.2386 -0.2850 -3.4487 H 0 0 0 0 0 0 4.0358 0.7169 -2.6137 H 0 0 0 0 0 0 2.5416 -1.6571 -2.6089 H 0 0 0 0 0 0 3.9634 -2.3150 -3.4415 H 0 0 0 0 0 0 3.4262 -3.0277 -1.9229 H 0 0 0 0 0 0 1.3291 -1.7670 0.0380 H 0 0 0 0 0 0 -0.7773 -0.4478 0.0988 H 0 0 0 0 0 0 1.5563 3.2051 0.1278 H 0 0 0 0 0 0 3.6282 1.8686 0.0687 H 0 0 0 0 0 0 -1.7954 1.5690 0.0988 H 0 0 0 0 0 0 -0.3080 4.1173 0.2820 H 0 0 0 0 0 0 -0.7527 6.3372 0.4736 H 0 0 0 0 0 0 -2.1360 7.5527 0.4287 H 0 0 0 0 0 0 -6.1835 2.3654 1.0262 H 0 0 0 0 0 0 -8.6392 2.1899 0.8429 H 0 0 0 0 0 0 -8.7722 5.9190 -1.3020 H 0 0 0 0 0 0 -6.3108 6.1108 -1.1446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02907641 > 44.2356 > 0.000120303 > 1 > ZINC02907641-2898 $$$$ ZINC02908988 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3147 -1.1274 3.9482 C 0 0 0 0 0 0 1.7661 -0.1570 2.9001 C 0 0 0 0 0 0 1.0428 0.3176 1.7657 C 0 0 0 0 0 0 1.9296 1.1713 1.1731 C 0 0 0 0 0 0 3.0811 1.1793 1.9178 N 0 0 0 0 0 0 3.9104 1.7286 1.7305 H 0 0 0 0 0 0 2.9868 0.3621 2.9840 N 0 0 0 0 0 0 1.7938 1.9119 0.0460 N 0 0 0 0 0 0 0.6970 2.1274 -0.7031 C 0 0 0 0 0 0 -0.3959 1.6037 -0.5002 O 0 0 0 0 0 0 0.8449 3.0698 -1.9036 C 0 0 0 0 0 0 2.3367 4.1223 -1.8966 S 0 0 0 0 0 0 1.9840 5.2888 -0.5246 C 0 0 0 0 0 0 0.8113 5.3500 0.0491 N 0 0 0 0 0 0 0.6144 6.2830 1.0718 C 0 0 0 0 0 0 -0.5900 6.4685 1.8070 C 0 0 0 0 0 0 -0.4584 7.4733 2.7384 C 0 0 0 0 0 0 1.1436 8.1959 2.7169 S 0 0 0 0 0 0 1.6181 7.1166 1.4391 C 0 0 0 0 0 0 2.9441 7.0910 0.8223 C 0 0 0 0 0 0 3.8225 7.8870 1.1615 O 0 0 0 0 0 0 3.0937 6.1268 -0.1362 N 0 0 0 0 0 0 4.4661 5.8981 -0.6575 C 0 0 0 0 0 0 5.4511 5.3611 0.3792 C 0 0 0 0 0 0 6.4768 6.1922 0.8801 C 0 0 0 0 0 0 7.3856 5.7032 1.8383 C 0 0 0 0 0 0 7.2771 4.3778 2.3001 C 0 0 0 0 0 0 6.2577 3.5430 1.8038 C 0 0 0 0 0 0 5.3476 4.0321 0.8469 C 0 0 0 0 0 0 4.3717 3.2157 0.3796 F 0 0 0 0 0 0 0.2971 -1.4682 3.7589 H 0 0 0 0 0 0 1.9618 -2.0041 3.9724 H 0 0 0 0 0 0 1.3349 -0.6697 4.9372 H 0 0 0 0 0 0 0.0399 0.0679 1.4503 H 0 0 0 0 0 0 2.6217 2.4112 -0.2445 H 0 0 0 0 0 0 0.8614 2.4587 -2.8055 H 0 0 0 0 0 0 -0.0429 3.6994 -1.9740 H 0 0 0 0 0 0 -1.4802 5.8797 1.6351 H 0 0 0 0 0 0 -1.1989 7.8348 3.4372 H 0 0 0 0 0 0 4.5578 5.2757 -1.5416 H 0 0 0 0 0 0 4.8388 6.8616 -1.0107 H 0 0 0 0 0 0 6.5577 7.2171 0.5459 H 0 0 0 0 0 0 8.1615 6.3496 2.2240 H 0 0 0 0 0 0 7.9723 4.0035 3.0378 H 0 0 0 0 0 0 6.1763 2.5271 2.1615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC02908988 > -7.60734 > 0.00010297 > 1 > ZINC02908988-2899 $$$$ ZINC02908988 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4393 -3.0916 2.4351 C 0 0 0 0 0 0 2.4605 -1.6262 2.1620 C 0 0 0 0 0 0 1.4871 -0.7826 1.7058 C 0 0 0 0 0 0 2.1337 0.4879 1.6579 C 0 0 0 0 0 0 3.3951 0.4458 2.0495 N 0 0 0 0 0 0 4.4775 -1.1924 2.6884 H 0 0 0 0 0 0 3.5851 -0.8528 2.3548 N 0 0 0 0 0 0 1.5595 1.7075 1.2479 N 0 0 0 0 0 0 0.3080 1.9579 0.8246 C 0 0 0 0 0 0 -0.5863 1.1178 0.7386 O 0 0 0 0 0 0 -0.0010 3.4052 0.4537 C 0 0 0 0 0 0 1.2161 4.1011 -0.7054 S 0 0 0 0 0 0 1.4763 5.7789 -0.0226 C 0 0 0 0 0 0 0.5659 6.3927 0.6885 N 0 0 0 0 0 0 0.8355 7.6887 1.1417 C 0 0 0 0 0 0 -0.0420 8.4972 1.9181 C 0 0 0 0 0 0 0.5184 9.7238 2.1936 C 0 0 0 0 0 0 2.1247 9.8927 1.5011 S 0 0 0 0 0 0 2.0149 8.2872 0.8429 C 0 0 0 0 0 0 3.0670 7.6364 0.0620 C 0 0 0 0 0 0 4.1254 8.2155 -0.1944 O 0 0 0 0 0 0 2.7584 6.3650 -0.3335 N 0 0 0 0 0 0 3.8554 5.5615 -0.9296 C 0 0 0 0 0 0 4.9593 5.1814 0.0557 C 0 0 0 0 0 0 6.2564 5.7184 -0.0947 C 0 0 0 0 0 0 7.2832 5.3619 0.8014 C 0 0 0 0 0 0 7.0207 4.4624 1.8524 C 0 0 0 0 0 0 5.7284 3.9259 2.0098 C 0 0 0 0 0 0 4.7004 4.2866 1.1192 C 0 0 0 0 0 0 3.4616 3.7689 1.2951 F 0 0 0 0 0 0 3.1699 -3.6135 1.8168 H 0 0 0 0 0 0 2.6669 -3.2961 3.4814 H 0 0 0 0 0 0 1.4570 -3.5121 2.2184 H 0 0 0 0 0 0 0.4694 -1.0356 1.4450 H 0 0 0 0 0 0 2.2015 2.4895 1.2664 H 0 0 0 0 0 0 -0.9955 3.4773 0.0131 H 0 0 0 0 0 0 -0.0244 3.9710 1.3845 H 0 0 0 0 0 0 -1.0199 8.1650 2.2364 H 0 0 0 0 0 0 0.0917 10.5400 2.7584 H 0 0 0 0 0 0 3.5644 4.6623 -1.4634 H 0 0 0 0 0 0 4.3021 6.1619 -1.7245 H 0 0 0 0 0 0 6.4656 6.4180 -0.8916 H 0 0 0 0 0 0 8.2717 5.7822 0.6825 H 0 0 0 0 0 0 7.8076 4.1870 2.5393 H 0 0 0 0 0 0 5.5185 3.2352 2.8134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC02908988 > -9.48012 > 0.000107478 > 1 > ZINC02908988-2900 $$$$ ZINC02908988 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4393 -3.0916 2.4351 C 0 0 0 0 0 0 2.4605 -1.6262 2.1620 C 0 0 0 0 0 0 1.4871 -0.7826 1.7058 C 0 0 0 0 0 0 2.1337 0.4879 1.6579 C 0 0 0 0 0 0 3.3951 0.4458 2.0495 N 0 0 0 0 0 0 4.4775 -1.1924 2.6884 H 0 0 0 0 0 0 3.5851 -0.8528 2.3548 N 0 0 0 0 0 0 1.5595 1.7075 1.2479 N 0 0 0 0 0 0 0.3080 1.9579 0.8246 C 0 0 0 0 0 0 -0.5863 1.1178 0.7386 O 0 0 0 0 0 0 -0.0010 3.4052 0.4537 C 0 0 0 0 0 0 1.2161 4.1011 -0.7054 S 0 0 0 0 0 0 1.4763 5.7789 -0.0226 C 0 0 0 0 0 0 0.5659 6.3927 0.6885 N 0 0 0 0 0 0 0.8355 7.6887 1.1417 C 0 0 0 0 0 0 -0.0420 8.4972 1.9181 C 0 0 0 0 0 0 0.5184 9.7238 2.1936 C 0 0 0 0 0 0 2.1247 9.8927 1.5011 S 0 0 0 0 0 0 2.0149 8.2872 0.8429 C 0 0 0 0 0 0 3.0670 7.6364 0.0620 C 0 0 0 0 0 0 4.1254 8.2155 -0.1944 O 0 0 0 0 0 0 2.7584 6.3650 -0.3335 N 0 0 0 0 0 0 3.8554 5.5615 -0.9296 C 0 0 0 0 0 0 4.9593 5.1814 0.0557 C 0 0 0 0 0 0 6.2564 5.7184 -0.0947 C 0 0 0 0 0 0 7.2832 5.3619 0.8014 C 0 0 0 0 0 0 7.0207 4.4624 1.8524 C 0 0 0 0 0 0 5.7284 3.9259 2.0098 C 0 0 0 0 0 0 4.7004 4.2866 1.1192 C 0 0 0 0 0 0 3.4616 3.7689 1.2951 F 0 0 0 0 0 0 3.1699 -3.6135 1.8168 H 0 0 0 0 0 0 2.6669 -3.2961 3.4814 H 0 0 0 0 0 0 1.4570 -3.5121 2.2184 H 0 0 0 0 0 0 0.4694 -1.0356 1.4450 H 0 0 0 0 0 0 2.2015 2.4895 1.2664 H 0 0 0 0 0 0 -0.9955 3.4773 0.0131 H 0 0 0 0 0 0 -0.0244 3.9710 1.3845 H 0 0 0 0 0 0 -1.0199 8.1650 2.2364 H 0 0 0 0 0 0 0.0917 10.5400 2.7584 H 0 0 0 0 0 0 3.5644 4.6623 -1.4634 H 0 0 0 0 0 0 4.3021 6.1619 -1.7245 H 0 0 0 0 0 0 6.4656 6.4180 -0.8916 H 0 0 0 0 0 0 8.2717 5.7822 0.6825 H 0 0 0 0 0 0 7.8076 4.1870 2.5393 H 0 0 0 0 0 0 5.5185 3.2352 2.8134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC02908988 > -9.48012 > 0.000107478 > 1 > ZINC02908988-2901 $$$$ ZINC02909137 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2822 -2.7158 -4.1076 C 0 0 0 0 0 0 1.7159 -1.3768 -3.5946 C 0 0 0 0 0 0 0.9252 -0.3753 -2.9584 C 0 0 0 0 0 0 1.8284 0.6198 -2.7086 C 0 0 0 0 0 0 3.0553 0.2110 -3.1736 N 0 0 0 0 0 0 3.9263 0.7230 -3.1377 H 0 0 0 0 0 0 2.9885 -1.0186 -3.7193 N 0 0 0 0 0 0 1.6335 1.8247 -2.1146 N 0 0 0 0 0 0 0.5029 2.3506 -1.6067 C 0 0 0 0 0 0 -0.5886 1.7869 -1.6095 O 0 0 0 0 0 0 0.5973 3.7487 -0.9932 C 0 0 0 0 0 0 2.2837 4.4304 -0.8879 S 0 0 0 0 0 0 1.9665 6.0667 -0.1286 C 0 0 0 0 0 0 0.7742 6.4862 0.2068 N 0 0 0 0 0 0 0.6644 7.7459 0.8074 C 0 0 0 0 0 0 -0.5466 8.3582 1.2375 C 0 0 0 0 0 0 -0.3129 9.5955 1.7930 C 0 0 0 0 0 0 1.3935 10.0153 1.7919 S 0 0 0 0 0 0 1.7713 8.4977 1.0324 C 0 0 0 0 0 0 3.1222 8.0658 0.6668 C 0 0 0 0 0 0 4.1036 8.7778 0.8943 O 0 0 0 0 0 0 3.1665 6.8354 0.0716 N 0 0 0 0 0 0 4.4397 6.3610 -0.3651 C 0 0 0 0 0 0 5.3164 5.7357 0.5481 C 0 0 0 0 0 0 6.5628 5.2462 0.1121 C 0 0 0 0 0 0 6.9512 5.3766 -1.2446 C 0 0 0 0 0 0 6.0724 6.0088 -2.1463 C 0 0 0 0 0 0 4.8268 6.5029 -1.7156 C 0 0 0 0 0 0 8.1457 4.9210 -1.7568 O 0 0 0 0 0 0 9.0921 4.3654 -0.8554 C 0 0 0 0 0 0 1.4685 -2.8021 -5.1780 H 0 0 0 0 0 0 1.8245 -3.5188 -3.6084 H 0 0 0 0 0 0 0.2177 -2.8773 -3.9398 H 0 0 0 0 0 0 -0.1306 -0.3974 -2.7294 H 0 0 0 0 0 0 2.4447 2.4166 -2.0288 H 0 0 0 0 0 0 -0.0244 4.4230 -1.5831 H 0 0 0 0 0 0 0.1656 3.7134 0.0077 H 0 0 0 0 0 0 -1.5142 7.8885 1.1303 H 0 0 0 0 0 0 -1.0329 10.2888 2.2039 H 0 0 0 0 0 0 5.0386 5.6334 1.5873 H 0 0 0 0 0 0 7.2048 4.7760 0.8408 H 0 0 0 0 0 0 6.3643 6.1207 -3.1803 H 0 0 0 0 0 0 4.1741 6.9907 -2.4251 H 0 0 0 0 0 0 9.9941 4.0936 -1.4035 H 0 0 0 0 0 0 9.3784 5.0829 -0.0851 H 0 0 0 0 0 0 8.7085 3.4603 -0.3828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC02909137 > 25.5559 > 7.48252e-05 > 1 > ZINC02909137-2902 $$$$ ZINC02909137 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1679 -2.7517 -4.1386 C 0 0 0 0 0 0 1.5752 -1.3838 -3.7081 C 0 0 0 0 0 0 0.9207 -0.4432 -2.9634 C 0 0 0 0 0 0 1.8414 0.6446 -2.9067 C 0 0 0 0 0 0 2.9672 0.4102 -3.5555 N 0 0 0 0 0 0 3.5100 -1.2901 -4.5939 H 0 0 0 0 0 0 2.7947 -0.8345 -4.0421 N 0 0 0 0 0 0 1.6499 1.8769 -2.2514 N 0 0 0 0 0 0 0.5941 2.3084 -1.5410 C 0 0 0 0 0 0 -0.4305 1.6562 -1.3500 O 0 0 0 0 0 0 0.6796 3.7166 -0.9519 C 0 0 0 0 0 0 2.3621 4.4055 -0.8432 S 0 0 0 0 0 0 2.0293 6.0431 -0.0940 C 0 0 0 0 0 0 0.8309 6.4562 0.2287 N 0 0 0 0 0 0 0.7061 7.7173 0.8227 C 0 0 0 0 0 0 -0.5132 8.3222 1.2394 C 0 0 0 0 0 0 -0.2939 9.5637 1.7916 C 0 0 0 0 0 0 1.4093 9.9963 1.8038 S 0 0 0 0 0 0 1.8052 8.4782 1.0542 C 0 0 0 0 0 0 3.1624 8.0548 0.7026 C 0 0 0 0 0 0 4.1356 8.7765 0.9359 O 0 0 0 0 0 0 3.2215 6.8220 0.1134 N 0 0 0 0 0 0 4.5027 6.3577 -0.3096 C 0 0 0 0 0 0 5.3724 5.7346 0.6115 C 0 0 0 0 0 0 6.6305 5.2623 0.1904 C 0 0 0 0 0 0 7.0379 5.4083 -1.1592 C 0 0 0 0 0 0 6.1650 6.0369 -2.0690 C 0 0 0 0 0 0 4.9072 6.5127 -1.6535 C 0 0 0 0 0 0 8.2470 4.9739 -1.6562 O 0 0 0 0 0 0 9.1625 4.3688 -0.7553 C 0 0 0 0 0 0 1.8574 -3.5028 -3.7529 H 0 0 0 0 0 0 0.1705 -2.9933 -3.7702 H 0 0 0 0 0 0 1.1502 -2.8287 -5.2258 H 0 0 0 0 0 0 -0.0645 -0.5218 -2.5265 H 0 0 0 0 0 0 2.4309 2.5099 -2.3219 H 0 0 0 0 0 0 0.0600 4.3784 -1.5575 H 0 0 0 0 0 0 0.2421 3.6976 0.0469 H 0 0 0 0 0 0 -1.4760 7.8443 1.1257 H 0 0 0 0 0 0 -1.0227 10.2531 2.1932 H 0 0 0 0 0 0 5.0803 5.6206 1.6455 H 0 0 0 0 0 0 7.2664 4.7933 0.9250 H 0 0 0 0 0 0 6.4697 6.1578 -3.0982 H 0 0 0 0 0 0 4.2589 6.9966 -2.3694 H 0 0 0 0 0 0 10.0698 4.0959 -1.2940 H 0 0 0 0 0 0 9.4474 5.0544 0.0439 H 0 0 0 0 0 0 8.7503 3.4570 -0.3211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC02909137 > 18.6645 > 0.000103552 > 1 > ZINC02909137-2903 $$$$ ZINC02909137 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1679 -2.7517 -4.1386 C 0 0 0 0 0 0 1.5752 -1.3838 -3.7081 C 0 0 0 0 0 0 0.9207 -0.4432 -2.9634 C 0 0 0 0 0 0 1.8414 0.6446 -2.9067 C 0 0 0 0 0 0 2.9672 0.4102 -3.5555 N 0 0 0 0 0 0 3.5100 -1.2901 -4.5939 H 0 0 0 0 0 0 2.7947 -0.8345 -4.0421 N 0 0 0 0 0 0 1.6499 1.8769 -2.2514 N 0 0 0 0 0 0 0.5941 2.3084 -1.5410 C 0 0 0 0 0 0 -0.4305 1.6562 -1.3500 O 0 0 0 0 0 0 0.6796 3.7166 -0.9519 C 0 0 0 0 0 0 2.3621 4.4055 -0.8432 S 0 0 0 0 0 0 2.0293 6.0431 -0.0940 C 0 0 0 0 0 0 0.8309 6.4562 0.2287 N 0 0 0 0 0 0 0.7061 7.7173 0.8227 C 0 0 0 0 0 0 -0.5132 8.3222 1.2394 C 0 0 0 0 0 0 -0.2939 9.5637 1.7916 C 0 0 0 0 0 0 1.4093 9.9963 1.8038 S 0 0 0 0 0 0 1.8052 8.4782 1.0542 C 0 0 0 0 0 0 3.1624 8.0548 0.7026 C 0 0 0 0 0 0 4.1356 8.7765 0.9359 O 0 0 0 0 0 0 3.2215 6.8220 0.1134 N 0 0 0 0 0 0 4.5027 6.3577 -0.3096 C 0 0 0 0 0 0 5.3724 5.7346 0.6115 C 0 0 0 0 0 0 6.6305 5.2623 0.1904 C 0 0 0 0 0 0 7.0379 5.4083 -1.1592 C 0 0 0 0 0 0 6.1650 6.0369 -2.0690 C 0 0 0 0 0 0 4.9072 6.5127 -1.6535 C 0 0 0 0 0 0 8.2470 4.9739 -1.6562 O 0 0 0 0 0 0 9.1625 4.3688 -0.7553 C 0 0 0 0 0 0 1.8574 -3.5028 -3.7529 H 0 0 0 0 0 0 0.1705 -2.9933 -3.7702 H 0 0 0 0 0 0 1.1502 -2.8287 -5.2258 H 0 0 0 0 0 0 -0.0645 -0.5218 -2.5265 H 0 0 0 0 0 0 2.4309 2.5099 -2.3219 H 0 0 0 0 0 0 0.0600 4.3784 -1.5575 H 0 0 0 0 0 0 0.2421 3.6976 0.0469 H 0 0 0 0 0 0 -1.4760 7.8443 1.1257 H 0 0 0 0 0 0 -1.0227 10.2531 2.1932 H 0 0 0 0 0 0 5.0803 5.6206 1.6455 H 0 0 0 0 0 0 7.2664 4.7933 0.9250 H 0 0 0 0 0 0 6.4697 6.1578 -3.0982 H 0 0 0 0 0 0 4.2589 6.9966 -2.3694 H 0 0 0 0 0 0 10.0698 4.0959 -1.2940 H 0 0 0 0 0 0 9.4474 5.0544 0.0439 H 0 0 0 0 0 0 8.7503 3.4570 -0.3211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC02909137 > 18.6645 > 0.000103552 > 1 > ZINC02909137-2904 $$$$ ZINC02909329 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0156 -1.6639 -6.3300 C 0 0 0 0 0 0 3.6737 -2.0539 -5.7001 C 0 0 0 0 0 0 3.8387 -2.6861 -4.3114 C 0 0 0 0 0 0 2.4875 -3.0773 -3.6803 C 0 0 0 0 0 0 2.6536 -3.6708 -2.3331 N 0 0 0 0 0 0 2.7750 -5.0290 -2.2432 C 0 0 0 0 0 0 2.7910 -5.8009 -3.2046 O 0 0 0 0 0 0 2.8793 -5.5227 -0.8694 C 0 0 0 0 0 0 2.8747 -4.7076 0.2147 C 0 0 0 0 0 0 2.9838 -5.3968 1.4556 C 0 0 0 0 0 0 3.0704 -6.7576 1.2678 C 0 0 0 0 0 0 3.0200 -7.1997 -0.4323 S 0 0 0 0 0 0 2.7764 -3.3202 0.0569 N 0 0 0 0 0 0 2.6834 -2.8383 -1.1556 C 0 0 0 0 0 0 2.5951 -1.0391 -1.4975 S 0 0 0 0 0 0 2.6794 -0.3425 0.1783 C 0 0 0 0 0 0 2.6006 1.1765 0.1797 C 0 0 0 0 0 0 3.6902 1.9282 0.4282 C 0 0 0 0 0 0 3.6598 3.4067 0.4209 C 0 0 0 0 0 0 4.6610 4.0776 0.6556 O 0 0 0 0 0 0 2.4537 3.9820 0.1382 O 0 0 0 0 0 0 1.3119 3.2547 -0.1198 C 0 0 0 0 0 0 1.3167 1.8404 -0.1126 C 0 0 0 0 0 0 0.1149 1.1411 -0.3733 C 0 0 0 0 0 0 -1.0751 1.8431 -0.6447 C 0 0 0 0 0 0 -1.0740 3.2506 -0.6543 C 0 0 0 0 0 0 0.1172 3.9517 -0.3913 C 0 0 0 0 0 0 -2.2198 3.9423 -0.9153 O 0 0 0 0 0 0 5.6618 -2.5339 -6.4522 H 0 0 0 0 0 0 4.8687 -1.2203 -7.3152 H 0 0 0 0 0 0 5.5456 -0.9363 -5.7146 H 0 0 0 0 0 0 3.1563 -2.7513 -6.3606 H 0 0 0 0 0 0 3.0400 -1.1689 -5.6284 H 0 0 0 0 0 0 4.3713 -1.9910 -3.6618 H 0 0 0 0 0 0 4.4694 -3.5733 -4.3921 H 0 0 0 0 0 0 1.9913 -3.7869 -4.3457 H 0 0 0 0 0 0 1.7944 -2.2372 -3.6797 H 0 0 0 0 0 0 2.9964 -4.8908 2.4104 H 0 0 0 0 0 0 3.1623 -7.5303 2.0174 H 0 0 0 0 0 0 3.6282 -0.6594 0.6137 H 0 0 0 0 0 0 1.8970 -0.7604 0.8127 H 0 0 0 0 0 0 4.6432 1.4656 0.6369 H 0 0 0 0 0 0 0.0861 0.0623 -0.3740 H 0 0 0 0 0 0 -1.9818 1.2907 -0.8443 H 0 0 0 0 0 0 0.1161 5.0321 -0.3969 H 0 0 0 0 0 0 -2.9736 3.4000 -1.0897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02909329 > 18.9433 > 5.92382e-05 > 1 > ZINC02909329-2905 $$$$ ZINC02911458 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.5512 6.1195 1.5334 C 0 0 0 0 0 0 10.4409 5.1905 0.3639 C 0 0 0 0 0 0 11.4489 4.8577 -0.5066 C 0 0 0 0 0 0 10.9487 3.9761 -1.4505 N 0 0 0 0 0 0 11.5030 3.5915 -2.2000 H 0 0 0 0 0 0 9.6161 3.7099 -1.2187 C 0 0 0 0 0 0 9.2702 4.4721 -0.0660 C 0 0 0 0 0 0 7.9368 4.3782 0.3949 C 0 0 0 0 0 0 6.9812 3.5649 -0.2562 C 0 0 0 0 0 0 7.3618 2.8235 -1.3983 C 0 0 0 0 0 0 8.6828 2.8951 -1.8823 C 0 0 0 0 0 0 5.6137 3.5024 0.2607 C 0 0 0 0 0 0 5.0993 4.1379 1.3202 N 0 0 0 0 0 0 3.7802 3.7533 1.3932 N 0 0 0 0 0 0 3.5969 2.9151 0.3728 C 0 0 0 0 0 0 4.7073 2.7139 -0.3766 O 0 0 0 0 0 0 2.1380 2.0607 -0.1068 S 0 0 0 0 0 0 1.0198 2.7118 1.1812 C 0 0 0 0 0 0 -0.4162 2.1932 1.1085 C 0 0 0 0 0 0 -1.2553 2.6680 1.8685 O 0 0 0 0 0 0 -0.6681 1.2396 0.1940 N 0 0 0 0 0 0 -1.8806 0.5665 -0.1174 C 0 0 0 0 0 0 -1.9201 -0.1591 -1.3280 C 0 0 0 0 0 0 -3.0808 -0.8641 -1.7018 C 0 0 0 0 0 0 -4.2110 -0.8556 -0.8650 C 0 0 0 0 0 0 -4.1793 -0.1444 0.3476 C 0 0 0 0 0 0 -3.0202 0.5619 0.7247 C 0 0 0 0 0 0 -5.3248 -1.5342 -1.2251 F 0 0 0 0 0 0 12.8708 5.3128 -0.5257 C 0 0 0 0 0 0 11.0303 5.6280 2.3801 H 0 0 0 0 0 0 11.1399 7.0025 1.2844 H 0 0 0 0 0 0 9.5713 6.4647 1.8633 H 0 0 0 0 0 0 7.6465 4.9444 1.2676 H 0 0 0 0 0 0 6.6415 2.1975 -1.9064 H 0 0 0 0 0 0 8.9733 2.3287 -2.7540 H 0 0 0 0 0 0 0.9933 3.8002 1.1142 H 0 0 0 0 0 0 1.4215 2.4643 2.1645 H 0 0 0 0 0 0 0.1315 1.0118 -0.3796 H 0 0 0 0 0 0 -1.0630 -0.1783 -1.9852 H 0 0 0 0 0 0 -3.1091 -1.4139 -2.6307 H 0 0 0 0 0 0 -5.0467 -0.1434 0.9907 H 0 0 0 0 0 0 -3.0312 1.0860 1.6683 H 0 0 0 0 0 0 13.2740 5.3643 0.4862 H 0 0 0 0 0 0 13.5016 4.6337 -1.0994 H 0 0 0 0 0 0 12.9512 6.3060 -0.9680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02911458 > -18.6341 > 0.00010296 > 1 > ZINC02911458-2906 $$$$ ZINC02915859 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.9572 0.5377 -0.0552 C 0 0 0 0 0 0 7.5288 1.0925 -0.0058 C 0 0 0 0 0 0 6.4671 0.0060 -0.2310 C 0 0 0 0 0 0 5.0368 0.5608 -0.1816 C 0 0 0 0 0 0 3.8085 -0.7514 -0.4508 S 0 0 0 0 0 0 2.2620 0.1250 -0.3072 C 0 0 0 0 0 0 1.1718 -0.6380 -0.3667 N 0 0 0 0 0 0 0.0098 0.0381 -0.2741 C 0 0 0 0 0 0 -0.0151 1.4421 -0.1037 C 0 0 0 0 0 0 1.1534 2.1316 -0.0594 N 0 0 0 0 0 0 2.3111 1.4601 -0.1685 N 0 0 0 0 0 0 -1.2790 2.1899 0.0362 C 0 0 0 0 0 0 -1.3985 3.2562 0.9570 C 0 0 0 0 0 0 -2.6211 3.9353 1.1218 C 0 0 0 0 0 0 -3.7438 3.5530 0.3652 C 0 0 0 0 0 0 -3.6382 2.5000 -0.5618 C 0 0 0 0 0 0 -2.4135 1.8241 -0.7306 C 0 0 0 0 0 0 -2.3241 0.8576 -1.6626 N 0 0 0 0 0 0 -2.0756 -0.5287 -1.2711 C 0 0 1 0 0 0 -1.6597 -1.0222 -2.1520 H 0 0 0 0 0 0 -1.1324 -0.7232 -0.2515 O 0 0 0 0 0 0 -3.3664 -1.2404 -0.8644 C 0 0 0 0 0 0 -3.3774 -2.2093 0.1669 C 0 0 0 0 0 0 -4.5683 -2.8739 0.5189 C 0 0 0 0 0 0 -5.7647 -2.5873 -0.1614 C 0 0 0 0 0 0 -5.7680 -1.6368 -1.1995 C 0 0 0 0 0 0 -4.5752 -0.9742 -1.5496 C 0 0 0 0 0 0 -6.9114 -3.2366 0.1876 O 0 0 0 0 0 0 9.1139 -0.2203 0.7131 H 0 0 0 0 0 0 9.1718 0.0830 -1.0229 H 0 0 0 0 0 0 9.6885 1.3300 0.1077 H 0 0 0 0 0 0 7.4204 1.8732 -0.7600 H 0 0 0 0 0 0 7.3631 1.5726 0.9597 H 0 0 0 0 0 0 6.5774 -0.7741 0.5236 H 0 0 0 0 0 0 6.6347 -0.4738 -1.1963 H 0 0 0 0 0 0 4.9057 1.3300 -0.9438 H 0 0 0 0 0 0 4.8470 1.0278 0.7857 H 0 0 0 0 0 0 -0.5460 3.5491 1.5532 H 0 0 0 0 0 0 -2.6982 4.7445 1.8342 H 0 0 0 0 0 0 -4.6850 4.0677 0.4929 H 0 0 0 0 0 0 -4.5016 2.2139 -1.1450 H 0 0 0 0 0 0 -1.7599 1.1479 -2.4492 H 0 0 0 0 0 0 -2.4721 -2.4548 0.7023 H 0 0 0 0 0 0 -4.5620 -3.6071 1.3122 H 0 0 0 0 0 0 -6.6764 -1.4081 -1.7363 H 0 0 0 0 0 0 -4.5926 -0.2513 -2.3515 H 0 0 0 0 0 0 -7.6630 -2.9766 -0.3208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02915859 > 19_S_21_18_22_20 > 25.5731 > 7.68182e-05 > 1 > 19_S_21_18_22_20 > 19_S_21_18_22_20 > ZINC02915859-2907 $$$$ ZINC02917473 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6799 0.1058 -9.6978 C 0 0 0 0 0 0 -0.1367 0.0422 -8.2853 C 0 0 0 0 0 0 1.1457 -0.4851 -8.0410 C 0 0 0 0 0 0 1.6461 -0.5452 -6.7255 C 0 0 0 0 0 0 0.8816 -0.0838 -5.6273 C 0 0 0 0 0 0 -0.4060 0.4407 -5.8928 C 0 0 0 0 0 0 -0.9130 0.5041 -7.2055 C 0 0 0 0 0 0 1.4100 -0.1480 -4.2448 C 0 0 0 0 0 0 0.6800 0.2964 -3.2018 N 0 0 0 0 0 0 1.3581 0.1361 -2.0723 C 0 0 0 0 0 0 2.9213 -0.5765 -2.3246 S 0 0 0 0 0 0 2.6356 -0.6520 -3.9888 N 0 0 0 0 0 0 0.7484 0.5934 -0.4862 S 0 0 0 0 0 0 -0.9139 1.2693 -0.8175 C 0 0 0 0 0 0 -1.6788 1.7491 0.4172 C 0 0 0 0 0 0 -2.8371 2.1346 0.2825 O 0 0 0 0 0 0 -1.0172 1.7057 1.5869 N 0 0 0 0 0 0 -1.4382 2.0713 2.8943 C 0 0 0 0 0 0 -0.6370 1.6407 3.9722 C 0 0 0 0 0 0 -0.9763 1.9713 5.2989 C 0 0 0 0 0 0 -2.1260 2.7486 5.5735 C 0 0 0 0 0 0 -2.9214 3.1877 4.4920 C 0 0 0 0 0 0 -2.5833 2.8569 3.1653 C 0 0 0 0 0 0 -2.5184 3.1200 6.9641 C 0 0 0 0 0 0 -3.5012 3.8088 7.2320 O 0 0 0 0 0 0 -1.6475 2.6126 8.1082 C 0 0 0 0 0 0 -1.2232 -0.8096 -9.9333 H 0 0 0 0 0 0 -1.3603 0.9496 -9.8158 H 0 0 0 0 0 0 0.1275 0.2223 -10.4213 H 0 0 0 0 0 0 1.7519 -0.8465 -8.8593 H 0 0 0 0 0 0 2.6330 -0.9533 -6.5621 H 0 0 0 0 0 0 -1.0189 0.8013 -5.0795 H 0 0 0 0 0 0 -1.9005 0.9084 -7.3766 H 0 0 0 0 0 0 -0.8236 2.1044 -1.5126 H 0 0 0 0 0 0 -1.5105 0.5062 -1.3181 H 0 0 0 0 0 0 -0.0912 1.3108 1.5063 H 0 0 0 0 0 0 0.2466 1.0457 3.7910 H 0 0 0 0 0 0 -0.3377 1.6172 6.0943 H 0 0 0 0 0 0 -3.8027 3.7873 4.6751 H 0 0 0 0 0 0 -3.2180 3.2256 2.3736 H 0 0 0 0 0 0 -0.6336 2.9998 8.0139 H 0 0 0 0 0 0 -2.0546 2.9446 9.0630 H 0 0 0 0 0 0 -1.6173 1.5235 8.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02917473 > 5.78429 > 0.000142189 > 1 > ZINC02917473-2908 $$$$ ZINC02925351 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2002 3.6132 0.4902 C 0 0 0 0 0 0 -5.6232 2.3274 0.3159 O 0 0 0 0 0 0 -4.2498 2.2345 0.2663 C 0 0 0 0 0 0 -3.7040 0.9513 0.0739 C 0 0 0 0 0 0 -2.3107 0.7608 0.0097 C 0 0 0 0 0 0 -1.4316 1.8568 0.1304 C 0 0 0 0 0 0 -1.9744 3.1474 0.3357 C 0 0 0 0 0 0 -3.3688 3.3350 0.3993 C 0 0 0 0 0 0 -0.0373 1.5822 0.0719 N 0 0 0 0 0 0 0.9924 2.4212 -0.1355 C 0 0 0 0 0 0 0.8790 3.6286 -0.3363 O 0 0 0 0 0 0 2.3788 1.7677 -0.1274 C 0 0 0 0 0 0 3.5347 2.7620 -0.3472 C 0 0 0 0 0 0 4.9120 2.0814 -0.3261 C 0 0 0 0 0 0 6.0586 3.0758 -0.5503 C 0 0 0 0 0 0 7.4411 2.3926 -0.5268 C 0 0 0 0 0 0 8.5455 3.3615 -0.7544 N 0 0 0 0 0 0 9.0598 3.9562 0.3732 C 0 0 0 0 0 0 8.6706 3.7453 1.5242 O 0 0 0 0 0 0 10.1472 4.9043 0.1217 C 0 0 0 0 0 0 10.6110 5.1887 -1.1108 C 0 0 0 0 0 0 11.6706 6.1370 -1.1574 C 0 0 0 0 0 0 11.9927 6.5636 0.1116 C 0 0 0 0 0 0 10.9954 5.8008 1.3470 S 0 0 0 0 0 0 9.9995 4.5254 -2.1886 N 0 0 0 0 0 0 10.3162 4.7202 -3.1269 H 0 0 0 0 0 0 8.9804 3.6261 -2.0551 C 0 0 0 0 0 0 8.3967 2.9739 -3.4764 S 0 0 0 0 0 0 -5.9004 4.0592 1.4394 H 0 0 0 0 0 0 -5.9316 4.2849 -0.3264 H 0 0 0 0 0 0 -7.2863 3.5221 0.4978 H 0 0 0 0 0 0 -4.3660 0.1038 -0.0260 H 0 0 0 0 0 0 -1.9284 -0.2379 -0.1402 H 0 0 0 0 0 0 -1.3412 4.0134 0.4550 H 0 0 0 0 0 0 -3.7347 4.3380 0.5541 H 0 0 0 0 0 0 0.2159 0.6117 0.1572 H 0 0 0 0 0 0 2.5135 1.2588 0.8276 H 0 0 0 0 0 0 2.4036 1.0032 -0.9044 H 0 0 0 0 0 0 3.3965 3.2742 -1.3011 H 0 0 0 0 0 0 3.4994 3.5364 0.4211 H 0 0 0 0 0 0 5.0541 1.5751 0.6298 H 0 0 0 0 0 0 4.9485 1.3090 -1.0956 H 0 0 0 0 0 0 5.9104 3.5828 -1.5048 H 0 0 0 0 0 0 6.0189 3.8492 0.2185 H 0 0 0 0 0 0 7.5647 1.8779 0.4284 H 0 0 0 0 0 0 7.4647 1.5687 -1.2401 H 0 0 0 0 0 0 12.1440 6.4651 -2.0722 H 0 0 0 0 0 0 12.7501 7.2776 0.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02925351 > 16.1678 > 9.85199e-05 > 1 > ZINC02925351-2909 $$$$ ZINC02925451 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1244 5.6813 1.0831 C 0 0 0 0 0 0 -0.0383 4.1609 1.2266 C 0 0 0 0 0 0 0.7341 3.6539 0.1484 O 0 0 0 0 0 0 0.9534 2.2953 0.0817 C 0 0 0 0 0 0 1.7370 1.8280 -0.9904 C 0 0 0 0 0 0 2.0154 0.4563 -1.1416 C 0 0 0 0 0 0 1.5140 -0.4805 -0.2078 C 0 0 0 0 0 0 0.7186 -0.0171 0.8608 C 0 0 0 0 0 0 0.4423 1.3558 1.0100 C 0 0 0 0 0 0 1.7312 -1.8827 -0.2995 N 0 0 0 0 0 0 2.6750 -2.5568 -0.9794 C 0 0 0 0 0 0 3.5590 -2.0317 -1.6524 O 0 0 0 0 0 0 2.6151 -4.0829 -0.8637 C 0 0 0 0 0 0 4.0075 -4.7371 -0.8774 C 0 0 0 0 0 0 3.9458 -6.2635 -0.6625 C 0 0 0 0 0 0 5.2996 -6.8772 -0.6698 N 0 0 0 0 0 0 5.9378 -6.9259 0.5466 C 0 0 0 0 0 0 5.4665 -6.5113 1.6085 O 0 0 0 0 0 0 7.2745 -7.5228 0.5117 C 0 0 0 0 0 0 7.8496 -7.9844 -0.6159 C 0 0 0 0 0 0 9.1547 -8.5272 -0.4539 C 0 0 0 0 0 0 9.5473 -8.4552 0.8639 C 0 0 0 0 0 0 8.3164 -7.7234 1.8896 S 0 0 0 0 0 0 7.1022 -7.8748 -1.8013 N 0 0 0 0 0 0 7.5050 -8.2032 -2.6666 H 0 0 0 0 0 0 5.8492 -7.3358 -1.8692 C 0 0 0 0 0 0 5.1537 -7.3026 -3.3859 S 0 0 0 0 0 0 -0.7104 6.1182 1.8916 H 0 0 0 0 0 0 0.8683 6.1312 1.1061 H 0 0 0 0 0 0 -0.5951 5.9572 0.1393 H 0 0 0 0 0 0 -1.0421 3.7335 1.2100 H 0 0 0 0 0 0 0.4270 3.9083 2.1807 H 0 0 0 0 0 0 2.1292 2.5324 -1.7091 H 0 0 0 0 0 0 2.6109 0.1482 -1.9878 H 0 0 0 0 0 0 0.3163 -0.7105 1.5844 H 0 0 0 0 0 0 -0.1656 1.6628 1.8465 H 0 0 0 0 0 0 1.1215 -2.4537 0.2620 H 0 0 0 0 0 0 2.0954 -4.3585 0.0544 H 0 0 0 0 0 0 2.0192 -4.4639 -1.6936 H 0 0 0 0 0 0 4.4981 -4.5166 -1.8272 H 0 0 0 0 0 0 4.6263 -4.2802 -0.1029 H 0 0 0 0 0 0 3.4317 -6.4702 0.2785 H 0 0 0 0 0 0 3.2807 -6.7185 -1.3965 H 0 0 0 0 0 0 9.7414 -8.9343 -1.2656 H 0 0 0 0 0 0 10.4803 -8.7820 1.3023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02925451 > 12.7244 > 0.000240065 > 1 > ZINC02925451-2910 $$$$ ZINC02925597 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.4967 -2.3483 0.7245 C 0 0 0 0 0 0 -9.1243 -2.5872 0.4494 O 0 0 0 0 0 0 -8.1935 -1.7419 1.0121 C 0 0 0 0 0 0 -6.8417 -1.9838 0.7012 C 0 0 0 0 0 0 -5.8220 -1.1707 1.2305 C 0 0 0 0 0 0 -6.1387 -0.0909 2.0798 C 0 0 0 0 0 0 -7.4933 0.1516 2.4055 C 0 0 0 0 0 0 -8.5113 -0.6638 1.8741 C 0 0 0 0 0 0 -5.0561 0.6735 2.5882 N 0 0 0 0 0 0 -5.0406 1.9135 3.1038 C 0 0 0 0 0 0 -6.0392 2.6159 3.2435 O 0 0 0 0 0 0 -3.6703 2.4830 3.5245 C 0 0 0 0 0 0 -3.1734 3.5660 2.5457 C 0 0 0 0 0 0 -2.5988 2.9652 1.2507 C 0 0 0 0 0 0 -1.4474 1.9790 1.5312 C 0 0 0 0 0 0 -1.9029 0.8743 2.5079 C 0 0 0 0 0 0 -2.5535 1.4404 3.7878 C 0 0 0 0 0 0 -0.8882 1.4232 0.1946 C 0 0 0 0 0 0 0.2163 0.4372 0.3578 N 0 0 0 0 0 0 1.4463 0.9793 0.6459 C 0 0 0 0 0 0 1.6730 2.1841 0.7774 O 0 0 0 0 0 0 2.5258 0.0021 0.7976 C 0 0 0 0 0 0 2.3466 -1.3257 0.6590 C 0 0 0 0 0 0 3.5139 -2.1186 0.8412 C 0 0 0 0 0 0 4.5990 -1.3210 1.1277 C 0 0 0 0 0 0 4.1796 0.3893 1.1705 S 0 0 0 0 0 0 1.0459 -1.7628 0.3555 N 0 0 0 0 0 0 0.8773 -2.7515 0.2410 H 0 0 0 0 0 0 -0.0259 -0.9306 0.2011 C 0 0 0 0 0 0 -1.4762 -1.6834 -0.1447 S 0 0 0 0 0 0 -10.7119 -2.4430 1.7896 H 0 0 0 0 0 0 -10.8069 -1.3613 0.3786 H 0 0 0 0 0 0 -11.1026 -3.0866 0.1993 H 0 0 0 0 0 0 -6.5855 -2.8033 0.0461 H 0 0 0 0 0 0 -4.7954 -1.3831 0.9675 H 0 0 0 0 0 0 -7.7761 0.9563 3.0674 H 0 0 0 0 0 0 -9.5302 -0.4388 2.1478 H 0 0 0 0 0 0 -4.1409 0.2691 2.4733 H 0 0 0 0 0 0 -3.8705 2.9780 4.4762 H 0 0 0 0 0 0 -2.4085 4.1700 3.0349 H 0 0 0 0 0 0 -3.9845 4.2548 2.3022 H 0 0 0 0 0 0 -2.2434 3.7737 0.6101 H 0 0 0 0 0 0 -3.3926 2.4660 0.6928 H 0 0 0 0 0 0 -0.6546 2.5445 2.0242 H 0 0 0 0 0 0 -2.5860 0.2012 1.9951 H 0 0 0 0 0 0 -1.0496 0.2609 2.7987 H 0 0 0 0 0 0 -1.7764 1.9199 4.3845 H 0 0 0 0 0 0 -2.9315 0.6259 4.4078 H 0 0 0 0 0 0 -0.5282 2.2624 -0.4052 H 0 0 0 0 0 0 -1.7107 1.0486 -0.4129 H 0 0 0 0 0 0 3.5273 -3.1967 0.7614 H 0 0 0 0 0 0 5.6202 -1.6233 1.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02925597 > 23.1303 > 0.000101032 > 1 > ZINC02925597-2911 $$$$ ZINC02927911 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.6181 -5.4296 3.4374 C 0 0 0 0 0 0 -10.3580 -4.8822 4.0814 C 0 0 0 0 0 0 -9.4071 -4.1988 3.2937 C 0 0 0 0 0 0 -8.2222 -3.6867 3.8770 C 0 0 0 0 0 0 -8.0128 -3.8519 5.2623 C 0 0 0 0 0 0 -8.9600 -4.5330 6.0497 C 0 0 0 0 0 0 -10.1300 -5.0502 5.4646 C 0 0 0 0 0 0 -11.3897 -5.9655 6.5618 Br 0 0 0 0 0 0 -7.2312 -2.9743 3.1490 N 0 0 0 0 0 0 -7.0145 -2.9248 1.8237 C 0 0 0 0 0 0 -7.6051 -3.6036 0.9858 O 0 0 0 0 0 0 -5.8765 -2.0336 1.4145 C 0 0 0 0 0 0 -5.0655 -2.3902 0.3161 C 0 0 0 0 0 0 -3.9999 -1.5619 -0.0863 C 0 0 0 0 0 0 -3.7277 -0.3605 0.6004 C 0 0 0 0 0 0 -4.5576 0.0146 1.6835 C 0 0 0 0 0 0 -5.6238 -0.8141 2.0845 C 0 0 0 0 0 0 -2.6438 0.4278 0.1313 N 0 0 0 0 0 0 -1.9750 1.4255 0.7299 C 0 0 0 0 0 0 -2.2086 1.8544 1.8589 O 0 0 0 0 0 0 -0.8348 2.0301 -0.1079 C 0 0 1 0 0 0 -1.1824 2.9704 -0.5375 H 0 0 0 0 0 0 0.4715 2.2386 0.6828 C 0 0 0 0 0 0 1.5177 1.4889 -0.1241 C 0 0 0 0 0 0 0.6885 0.4282 -0.8313 C 0 0 0 0 0 0 -0.4943 1.1353 -1.1766 O 0 0 0 0 0 0 -12.5017 -4.9779 3.8892 H 0 0 0 0 0 0 -11.6436 -5.2256 2.3667 H 0 0 0 0 0 0 -11.6756 -6.5096 3.5762 H 0 0 0 0 0 0 -9.6074 -4.0709 2.2404 H 0 0 0 0 0 0 -7.1219 -3.4651 5.7353 H 0 0 0 0 0 0 -8.7921 -4.6619 7.1087 H 0 0 0 0 0 0 -6.5624 -2.4555 3.6940 H 0 0 0 0 0 0 -5.2630 -3.3078 -0.2210 H 0 0 0 0 0 0 -3.3926 -1.8626 -0.9279 H 0 0 0 0 0 0 -4.4039 0.9426 2.2138 H 0 0 0 0 0 0 -6.2521 -0.4904 2.9014 H 0 0 0 0 0 0 -2.2494 0.1894 -0.7687 H 0 0 0 0 0 0 0.7191 3.2948 0.7907 H 0 0 0 0 0 0 0.4057 1.8165 1.6873 H 0 0 0 0 0 0 1.9697 2.1545 -0.8607 H 0 0 0 0 0 0 2.3144 1.0686 0.4905 H 0 0 0 0 0 0 0.4466 -0.3945 -0.1560 H 0 0 0 0 0 0 1.1859 0.0189 -1.7110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02927911 > 21_R_26_19_23_22 > 22.3386 > 0.000118256 > 1 > 21_R_26_19_23_22 > 21_R_26_19_23_22 > ZINC02927911-2912 $$$$ ZINC02928060 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.9233 2.0589 1.2894 C 0 0 0 0 0 0 6.4297 1.9057 1.0902 C 0 0 0 0 0 0 5.9305 1.2788 -0.0668 C 0 0 0 0 0 0 4.5429 1.1412 -0.2542 C 0 0 0 0 0 0 3.6329 1.6383 0.7098 C 0 0 0 0 0 0 4.1391 2.2597 1.8791 C 0 0 0 0 0 0 5.5321 2.3936 2.0593 C 0 0 0 0 0 0 3.2046 2.8013 2.9480 C 0 0 0 0 0 0 2.2223 1.5047 0.5806 N 0 0 0 0 0 0 1.4691 1.3133 -0.5168 C 0 0 0 0 0 0 1.9257 1.2096 -1.6529 O 0 0 0 0 0 0 -0.0612 1.2185 -0.3139 C 0 0 0 0 0 0 -0.5815 1.6863 1.0706 C 0 0 0 0 0 0 -0.5460 3.2192 1.2371 C 0 0 0 0 0 0 -1.3231 3.9352 0.1108 C 0 0 0 0 0 0 -0.7992 3.4830 -1.2661 C 0 0 0 0 0 0 -0.8508 1.9517 -1.4237 C 0 0 0 0 0 0 -1.2502 5.4670 0.2434 C 0 0 0 0 0 0 -1.9348 5.9161 1.4558 N 0 0 2 0 0 0 -2.0419 7.6021 1.7297 S 0 0 0 0 0 0 -2.6548 7.7806 3.0521 O 0 0 0 0 0 0 -0.7323 8.1817 1.4012 O 0 0 0 0 0 0 -3.2081 8.1708 0.5105 C 0 0 0 0 0 0 -4.3231 7.5040 0.0751 C 0 0 0 0 0 0 -5.0368 8.2177 -0.9347 C 0 0 0 0 0 0 -4.4467 9.4135 -1.2577 C 0 0 0 0 0 0 -2.9954 9.6862 -0.3246 S 0 0 0 0 0 0 8.4689 1.2660 0.7770 H 0 0 0 0 0 0 8.2583 3.0177 0.8933 H 0 0 0 0 0 0 8.1814 2.0141 2.3478 H 0 0 0 0 0 0 6.6069 0.8978 -0.8181 H 0 0 0 0 0 0 4.1997 0.6414 -1.1473 H 0 0 0 0 0 0 5.9185 2.8756 2.9457 H 0 0 0 0 0 0 2.5654 2.0095 3.3386 H 0 0 0 0 0 0 3.7613 3.2217 3.7859 H 0 0 0 0 0 0 2.5775 3.5924 2.5368 H 0 0 0 0 0 0 1.6988 1.6441 1.4272 H 0 0 0 0 0 0 -0.2806 0.1539 -0.4065 H 0 0 0 0 0 0 -1.6132 1.3492 1.1815 H 0 0 0 0 0 0 -0.0407 1.2004 1.8834 H 0 0 0 0 0 0 0.4841 3.5758 1.2488 H 0 0 0 0 0 0 -0.9686 3.4778 2.2084 H 0 0 0 0 0 0 -2.3723 3.6399 0.1747 H 0 0 0 0 0 0 0.2246 3.8327 -1.4106 H 0 0 0 0 0 0 -1.3897 3.9450 -2.0585 H 0 0 0 0 0 0 -0.4775 1.6721 -2.4105 H 0 0 0 0 0 0 -1.8897 1.6214 -1.4025 H 0 0 0 0 0 0 -0.2133 5.8085 0.2631 H 0 0 0 0 0 0 -1.7184 5.9442 -0.6191 H 0 0 0 0 0 0 -1.5468 5.4905 2.2940 H 0 0 0 0 0 0 -4.6367 6.5415 0.4518 H 0 0 0 0 0 0 -5.9429 7.8332 -1.3815 H 0 0 0 0 0 0 -4.7681 10.1499 -1.9811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 M END > ZINC02928060 > -4.0906 > 8.73324e-05 > 1 > 19_R_20_18_50 > 19_R_20_18_50 > ZINC02928060-2913 $$$$ ZINC02932318 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.5639 -0.6385 -0.0139 C 0 0 0 0 0 0 -0.4841 0.2973 0.0791 C 0 0 0 0 0 0 -0.2337 1.6686 -0.1079 C 0 0 0 0 0 0 1.0809 2.1051 -0.4135 C 0 0 0 0 0 0 2.1275 1.1669 -0.4939 C 0 0 0 0 0 0 1.8817 -0.2106 -0.3065 C 0 0 0 0 0 0 2.9983 -1.0885 -0.3937 N 0 0 0 0 0 0 3.0271 -2.4223 -0.5599 C 0 0 0 0 0 0 2.0313 -3.1304 -0.6919 O 0 0 0 0 0 0 4.4224 -3.0529 -0.6021 C 0 0 0 0 0 0 4.4308 -4.5282 -0.1649 C 0 0 0 0 0 0 5.8535 -5.1241 -0.1227 C 0 0 0 0 0 0 5.8460 -6.5438 0.3177 N 0 0 0 0 0 0 5.7360 -7.4796 -0.6833 C 0 0 0 0 0 0 5.6570 -7.2221 -1.8866 O 0 0 0 0 0 0 5.7167 -8.8690 -0.2208 C 0 0 0 0 0 0 5.7947 -9.2179 1.0782 C 0 0 0 0 0 0 5.7582 -10.6170 1.3347 C 0 0 0 0 0 0 5.6479 -11.3210 0.1565 C 0 0 0 0 0 0 5.5891 -10.2641 -1.2514 S 0 0 0 0 0 0 5.9001 -8.1726 2.0118 N 0 0 0 0 0 0 5.9536 -8.3973 2.9944 H 0 0 0 0 0 0 5.9254 -6.8485 1.6785 C 0 0 0 0 0 0 6.0460 -5.7786 2.9546 S 0 0 0 0 0 0 1.3620 3.4360 -0.6252 O 0 0 0 0 0 0 0.2175 4.2450 -0.8742 C 0 0 0 0 0 0 -0.8763 3.9170 0.1540 C 0 0 0 0 0 0 -1.2764 2.5594 0.0055 O 0 0 0 0 0 0 0.3309 -1.6791 0.1549 H 0 0 0 0 0 0 -1.4848 -0.0385 0.3064 H 0 0 0 0 0 0 3.1224 1.5218 -0.7171 H 0 0 0 0 0 0 3.9014 -0.6442 -0.3664 H 0 0 0 0 0 0 4.8072 -2.9660 -1.6186 H 0 0 0 0 0 0 5.0912 -2.4828 0.0437 H 0 0 0 0 0 0 3.9599 -4.6132 0.8157 H 0 0 0 0 0 0 3.8114 -5.1100 -0.8503 H 0 0 0 0 0 0 6.3087 -5.0209 -1.1099 H 0 0 0 0 0 0 6.5028 -4.5079 0.4993 H 0 0 0 0 0 0 5.8103 -11.0482 2.3246 H 0 0 0 0 0 0 5.5952 -12.3925 0.0200 H 0 0 0 0 0 0 0.5043 5.2943 -0.8029 H 0 0 0 0 0 0 -0.1421 4.0761 -1.8903 H 0 0 0 0 0 0 -0.5181 4.0888 1.1700 H 0 0 0 0 0 0 -1.7443 4.5591 0.0040 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02932318 > 22.2144 > 0.000131322 > 1 > ZINC02932318-2914 $$$$ ZINC02932474 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.3840 0.5575 -3.2858 C 0 0 0 0 0 0 -5.0484 0.9808 -3.4293 C 0 0 0 0 0 0 -4.0984 0.7117 -2.4210 C 0 0 0 0 0 0 -4.5014 -0.0095 -1.2730 C 0 0 0 0 0 0 -5.8373 -0.4321 -1.1301 C 0 0 0 0 0 0 -6.7862 -0.1519 -2.1353 C 0 0 0 0 0 0 -8.2281 -0.6276 -1.9868 C 0 0 0 0 0 0 -8.5092 -1.8948 -2.7127 N 0 0 0 0 0 0 -8.0529 -3.0372 -2.0993 C 0 0 0 0 0 0 -7.5674 -3.0894 -0.9665 O 0 0 0 0 0 0 -8.2002 -4.2593 -2.8925 C 0 0 0 0 0 0 -8.7511 -4.2820 -4.1212 C 0 0 0 0 0 0 -8.8083 -5.5627 -4.7384 C 0 0 0 0 0 0 -8.2692 -6.5217 -3.9104 C 0 0 0 0 0 0 -7.6992 -5.8460 -2.3868 S 0 0 0 0 0 0 -9.2002 -3.0550 -4.6375 N 0 0 0 0 0 0 -9.6223 -3.0352 -5.5542 H 0 0 0 0 0 0 -9.1027 -1.8635 -3.9766 C 0 0 0 0 0 0 -9.7286 -0.5448 -4.7857 S 0 0 0 0 0 0 -2.6752 1.1561 -2.5996 C 0 0 0 0 0 0 -2.1696 1.2543 -3.7161 O 0 0 0 0 0 0 -2.0336 1.4900 -1.4770 N 0 0 0 0 0 0 -0.6620 1.9618 -1.3968 C 0 0 0 0 0 0 -0.0278 1.4108 -0.1159 C 0 0 1 0 0 0 0.0306 0.3210 -0.1609 H 0 0 0 0 0 0 1.3451 1.9910 0.2177 C 0 0 0 0 0 0 1.4009 1.9416 1.7399 C 0 0 0 0 0 0 -0.0155 1.5414 2.1609 C 0 0 0 0 0 0 -0.8107 1.7787 1.0090 O 0 0 0 0 0 0 -7.0950 0.7834 -4.0667 H 0 0 0 0 0 0 -4.7495 1.5182 -4.3187 H 0 0 0 0 0 0 -3.7904 -0.2569 -0.4983 H 0 0 0 0 0 0 -6.1283 -0.9879 -0.2496 H 0 0 0 0 0 0 -8.4407 -0.7570 -0.9235 H 0 0 0 0 0 0 -8.8910 0.1942 -2.2536 H 0 0 0 0 0 0 -9.2212 -5.7382 -5.7219 H 0 0 0 0 0 0 -8.1671 -7.5826 -4.0936 H 0 0 0 0 0 0 -2.5328 1.4259 -0.6024 H 0 0 0 0 0 0 -0.6713 3.0523 -1.3877 H 0 0 0 0 0 0 -0.0798 1.6503 -2.2663 H 0 0 0 0 0 0 2.1543 1.4344 -0.2561 H 0 0 0 0 0 0 1.4127 3.0277 -0.1149 H 0 0 0 0 0 0 2.1351 1.2212 2.1020 H 0 0 0 0 0 0 1.6658 2.9201 2.1422 H 0 0 0 0 0 0 -0.0569 0.4807 2.4138 H 0 0 0 0 0 0 -0.3766 2.1094 3.0189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02932474 > 24_R_29_23_26_25 > 6.23462 > 5.75389e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC02932474-2915 $$$$ ZINC02938449 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3511 -1.0654 -1.0897 C 0 0 0 0 0 0 -2.1670 -0.3081 -1.0068 C 0 0 0 0 0 0 -2.2102 1.0284 -0.5469 C 0 0 0 0 0 0 -3.4530 1.6013 -0.2027 C 0 0 0 0 0 0 -4.6431 0.8526 -0.2971 C 0 0 0 0 0 0 -4.5839 -0.4895 -0.7304 C 0 0 0 0 0 0 -5.8069 1.4364 0.0361 N 0 0 0 0 0 0 -7.3799 1.1705 -0.6136 S 0 0 0 0 0 0 -7.7735 -0.1827 -0.1945 O 0 0 0 0 0 0 -8.1509 2.3564 -0.2163 O 0 0 0 0 0 0 -7.1097 1.2096 -2.3850 C 0 0 0 0 0 0 -6.8772 2.4451 -3.0204 C 0 0 0 0 0 0 -6.6432 2.4809 -4.4104 C 0 0 0 0 0 0 -6.6430 1.2844 -5.1561 C 0 0 0 0 0 0 -6.8783 0.0507 -4.5157 C 0 0 0 0 0 0 -7.1125 0.0110 -3.1259 C 0 0 0 0 0 0 -6.3541 1.3296 -6.8549 Cl 0 0 0 0 0 0 -0.9663 1.8620 -0.4624 C 0 0 0 0 0 0 -1.0016 3.0763 -0.6463 O 0 0 0 0 0 0 0.1455 1.2068 -0.1112 N 0 0 0 0 0 0 1.4439 1.8445 0.0579 C 0 0 0 0 0 0 2.5098 0.8150 0.4661 C 0 0 0 0 0 0 3.8706 1.4444 0.7125 C 0 0 0 0 0 0 4.3833 1.5669 1.9524 C 0 0 0 0 0 0 5.7535 2.1469 2.2561 C 0 0 0 0 0 0 6.6397 2.2401 1.0031 C 0 0 0 0 0 0 5.8485 2.7851 -0.1920 C 0 0 0 0 0 0 4.6435 1.8871 -0.5255 C 0 0 0 0 0 0 -3.3168 -2.0901 -1.4306 H 0 0 0 0 0 0 -1.2321 -0.7597 -1.3066 H 0 0 0 0 0 0 -3.4795 2.6308 0.1278 H 0 0 0 0 0 0 -5.4783 -1.0927 -0.7859 H 0 0 0 0 0 0 -5.7401 2.3181 0.5175 H 0 0 0 0 0 0 -6.8794 3.3541 -2.4366 H 0 0 0 0 0 0 -6.4629 3.4239 -4.9059 H 0 0 0 0 0 0 -6.8784 -0.8631 -5.0920 H 0 0 0 0 0 0 -7.2932 -0.9290 -2.6249 H 0 0 0 0 0 0 0.0645 0.2204 0.0742 H 0 0 0 0 0 0 1.7178 2.3403 -0.8745 H 0 0 0 0 0 0 1.3646 2.6244 0.8180 H 0 0 0 0 0 0 2.1884 0.3007 1.3731 H 0 0 0 0 0 0 2.6170 0.0479 -0.3021 H 0 0 0 0 0 0 3.8052 1.2502 2.8088 H 0 0 0 0 0 0 5.6120 3.1360 2.6934 H 0 0 0 0 0 0 6.2449 1.5339 3.0125 H 0 0 0 0 0 0 7.5074 2.8693 1.2051 H 0 0 0 0 0 0 7.0281 1.2510 0.7552 H 0 0 0 0 0 0 5.4980 3.7918 0.0408 H 0 0 0 0 0 0 6.4954 2.8798 -1.0649 H 0 0 0 0 0 0 4.9828 0.9910 -1.0463 H 0 0 0 0 0 0 3.9859 2.4170 -1.2141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02938449 > -18.2584 > 5.93689e-05 > 1 > ZINC02938449-2916 $$$$ ZINC02940208 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.9489 -6.6212 5.0905 C 0 0 0 0 0 0 -8.9709 -5.3179 4.5553 C 0 0 0 0 0 0 -8.0015 -4.3726 4.9530 C 0 0 0 0 0 0 -7.0050 -4.7425 5.8812 C 0 0 0 0 0 0 -6.9830 -6.0448 6.4149 C 0 0 0 0 0 0 -7.9555 -6.9834 6.0216 C 0 0 0 0 0 0 -6.0267 -6.3944 7.3067 F 0 0 0 0 0 0 -8.0184 -2.9726 4.3734 C 0 0 0 0 0 0 -7.0102 -2.9348 2.8684 S 0 0 0 0 0 0 -7.1850 -1.1761 2.4274 C 0 0 0 0 0 0 -6.4061 -0.8833 1.1300 C 0 0 1 0 0 0 -6.8148 -1.5173 0.3419 H 0 0 0 0 0 0 -6.6425 0.5704 0.6585 C 0 0 0 0 0 0 -7.7786 1.0254 0.5706 O 0 0 0 0 0 0 -5.5696 1.3122 0.3496 N 0 0 0 0 0 0 -4.2340 0.8506 0.4630 C 0 0 0 0 0 0 -3.1675 1.6999 0.1088 C 0 0 0 0 0 0 -1.8324 1.2533 0.2200 C 0 0 0 0 0 0 -1.5757 -0.0470 0.7182 C 0 0 0 0 0 0 -2.6407 -0.8991 1.0731 C 0 0 0 0 0 0 -3.9694 -0.4550 0.9413 C 0 0 0 0 0 0 -4.9976 -1.2553 1.2738 N 0 0 0 0 0 0 -0.7109 2.1815 -0.1470 C 0 0 0 0 0 0 -0.8274 3.3971 -0.0082 O 0 0 0 0 0 0 0.3661 1.5964 -0.6862 N 0 0 0 0 0 0 1.5353 2.2770 -1.1395 C 0 0 0 0 0 0 2.2601 1.7131 -2.3435 C 0 0 0 0 0 0 2.8687 1.5784 -0.9745 C 0 0 0 0 0 0 -9.6908 -7.3442 4.7842 H 0 0 0 0 0 0 -9.7291 -5.0472 3.8339 H 0 0 0 0 0 0 -6.2494 -4.0330 6.1843 H 0 0 0 0 0 0 -7.9327 -7.9812 6.4337 H 0 0 0 0 0 0 -7.6258 -2.2595 5.0993 H 0 0 0 0 0 0 -9.0408 -2.6720 4.1410 H 0 0 0 0 0 0 -6.8157 -0.5560 3.2453 H 0 0 0 0 0 0 -8.2446 -0.9474 2.3007 H 0 0 0 0 0 0 -5.7336 2.2536 0.0356 H 0 0 0 0 0 0 -3.3634 2.7010 -0.2498 H 0 0 0 0 0 0 -0.5626 -0.3993 0.8472 H 0 0 0 0 0 0 -2.4322 -1.8896 1.4507 H 0 0 0 0 0 0 -4.8213 -2.1636 1.6795 H 0 0 0 0 0 0 0.3278 0.5974 -0.8042 H 0 0 0 0 0 0 1.5479 3.3625 -1.0382 H 0 0 0 0 0 0 1.8630 0.8130 -2.8092 H 0 0 0 0 0 0 2.7189 2.4239 -3.0288 H 0 0 0 0 0 0 3.7334 2.1993 -0.7466 H 0 0 0 0 0 0 2.8792 0.5879 -0.5234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02940208 > 11_R_22_10_13_12 > 15.1762 > 5.86054e-05 > 1 > 11_R_22_10_13_12 > 11_R_22_10_13_12 > ZINC02940208-2917 $$$$ ZINC02940209 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5697 -0.4458 0.8055 C 0 0 0 0 0 0 -0.6166 0.9613 0.7491 C 0 0 0 0 0 0 0.4160 1.6793 0.1092 C 0 0 0 0 0 0 1.4998 0.9813 -0.4648 C 0 0 0 0 0 0 1.5466 -0.4244 -0.4077 C 0 0 0 0 0 0 0.5116 -1.1381 0.2253 C 0 0 0 0 0 0 2.5870 -1.0897 -0.9619 F 0 0 0 0 0 0 0.3718 3.1930 0.0537 C 0 0 0 0 0 0 1.1951 3.8708 1.5185 S 0 0 0 0 0 0 1.0298 5.6503 1.1664 C 0 0 0 0 0 0 1.6459 6.4705 2.3168 C 0 0 2 0 0 0 1.1130 6.2155 3.2339 H 0 0 0 0 0 0 1.4102 7.9845 2.1075 C 0 0 0 0 0 0 0.2952 8.4144 1.8291 O 0 0 0 0 0 0 2.4606 8.8068 2.2389 N 0 0 0 0 0 0 3.7774 8.3635 2.5209 C 0 0 0 0 0 0 4.8194 9.3023 2.6508 C 0 0 0 0 0 0 6.1385 8.8727 2.9150 C 0 0 0 0 0 0 6.3982 7.4897 3.0735 C 0 0 0 0 0 0 5.3580 6.5479 2.9420 C 0 0 0 0 0 0 4.0486 6.9817 2.6640 C 0 0 0 0 0 0 3.0447 6.0968 2.5330 N 0 0 0 0 0 0 7.2301 9.8924 3.0671 C 0 0 0 0 0 0 6.9873 11.0161 3.5017 O 0 0 0 0 0 0 8.4388 9.5094 2.6366 N 0 0 0 0 0 0 9.6145 10.3177 2.6506 C 0 0 0 0 0 0 10.6118 10.1356 1.5257 C 0 0 0 0 0 0 10.9406 9.6323 2.9046 C 0 0 0 0 0 0 -1.3601 -0.9941 1.2970 H 0 0 0 0 0 0 -1.4431 1.4889 1.2042 H 0 0 0 0 0 0 2.3033 1.5187 -0.9462 H 0 0 0 0 0 0 0.5537 -2.2163 0.2670 H 0 0 0 0 0 0 0.8684 3.5517 -0.8486 H 0 0 0 0 0 0 -0.6617 3.5397 0.0170 H 0 0 0 0 0 0 1.5231 5.8828 0.2217 H 0 0 0 0 0 0 -0.0282 5.8899 1.0467 H 0 0 0 0 0 0 2.2939 9.7918 2.1213 H 0 0 0 0 0 0 4.6167 10.3595 2.5487 H 0 0 0 0 0 0 7.3914 7.1374 3.3112 H 0 0 0 0 0 0 5.5689 5.4954 3.0643 H 0 0 0 0 0 0 3.2317 5.1058 2.5934 H 0 0 0 0 0 0 8.5091 8.5838 2.2473 H 0 0 0 0 0 0 9.5158 11.3299 3.0438 H 0 0 0 0 0 0 10.3933 9.3956 0.7581 H 0 0 0 0 0 0 11.1385 11.0221 1.1764 H 0 0 0 0 0 0 11.6867 10.1830 3.4749 H 0 0 0 0 0 0 10.9426 8.5551 3.0603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02940209 > 11_S_22_10_13_12 > 15.2568 > 0.00010672 > 1 > 11_S_22_10_13_12 > 11_S_22_10_13_12 > ZINC02940209-2918 $$$$ ZINC02940211 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.9642 -5.3422 4.4658 C 0 0 0 0 0 0 -8.9492 -6.6454 5.0015 C 0 0 0 0 0 0 -8.0184 -6.9863 6.0009 C 0 0 0 0 0 0 -7.1004 -6.0250 6.4639 C 0 0 0 0 0 0 -7.1133 -4.7212 5.9295 C 0 0 0 0 0 0 -8.0490 -4.3744 4.9316 C 0 0 0 0 0 0 -8.0606 -2.9741 4.3503 C 0 0 0 0 0 0 -7.0185 -2.9300 2.8685 S 0 0 0 0 0 0 -7.1964 -1.1729 2.4223 C 0 0 0 0 0 0 -6.4077 -0.8789 1.1311 C 0 0 1 0 0 0 -6.8100 -1.5130 0.3398 H 0 0 0 0 0 0 -6.6414 0.5748 0.6581 C 0 0 0 0 0 0 -7.7768 1.0313 0.5681 O 0 0 0 0 0 0 -5.5670 1.3148 0.3503 N 0 0 0 0 0 0 -4.2322 0.8513 0.4659 C 0 0 0 0 0 0 -3.1641 1.6974 0.1091 C 0 0 0 0 0 0 -1.8299 1.2487 0.2219 C 0 0 0 0 0 0 -1.5756 -0.0504 0.7246 C 0 0 0 0 0 0 -2.6423 -0.8992 1.0825 C 0 0 0 0 0 0 -3.9702 -0.4530 0.9491 C 0 0 0 0 0 0 -4.9999 -1.2500 1.2847 N 0 0 0 0 0 0 -0.7067 2.1734 -0.1482 C 0 0 0 0 0 0 -0.8198 3.3895 -0.0109 O 0 0 0 0 0 0 0.3680 1.5847 -0.6880 N 0 0 0 0 0 0 1.5383 2.2615 -1.1441 C 0 0 0 0 0 0 2.2599 1.6939 -2.3483 C 0 0 0 0 0 0 2.8701 1.5598 -0.9799 C 0 0 0 0 0 0 -8.0047 -8.2382 6.5151 F 0 0 0 0 0 0 -9.6748 -5.0897 3.6920 H 0 0 0 0 0 0 -9.6476 -7.3883 4.6460 H 0 0 0 0 0 0 -6.3855 -6.2937 7.2272 H 0 0 0 0 0 0 -6.4000 -3.9913 6.2838 H 0 0 0 0 0 0 -7.6902 -2.2571 5.0839 H 0 0 0 0 0 0 -9.0797 -2.6817 4.0943 H 0 0 0 0 0 0 -6.8375 -0.5499 3.2425 H 0 0 0 0 0 0 -8.2557 -0.9488 2.2853 H 0 0 0 0 0 0 -5.7293 2.2560 0.0347 H 0 0 0 0 0 0 -3.3581 2.6976 -0.2531 H 0 0 0 0 0 0 -0.5631 -0.4040 0.8545 H 0 0 0 0 0 0 -2.4357 -1.8887 1.4635 H 0 0 0 0 0 0 -4.8259 -2.1585 1.6908 H 0 0 0 0 0 0 0.3268 0.5857 -0.8049 H 0 0 0 0 0 0 1.5538 3.3472 -1.0447 H 0 0 0 0 0 0 1.8598 0.7940 -2.8119 H 0 0 0 0 0 0 2.7194 2.4024 -3.0354 H 0 0 0 0 0 0 3.7368 2.1789 -0.7545 H 0 0 0 0 0 0 2.8789 0.5701 -0.5273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02940211 > 10_R_21_9_12_11 > 15.7688 > 5.61877e-05 > 1 > 10_R_21_9_12_11 > 10_R_21_9_12_11 > ZINC02940211-2919 $$$$ ZINC02940212 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.4004 -3.3906 -4.7218 C 0 0 0 0 0 0 6.5516 -4.1723 -4.9438 C 0 0 0 0 0 0 6.6526 -5.4564 -4.3761 C 0 0 0 0 0 0 5.6035 -5.9594 -3.5840 C 0 0 0 0 0 0 4.4512 -5.1796 -3.3607 C 0 0 0 0 0 0 4.3440 -3.8941 -3.9330 C 0 0 0 0 0 0 3.1070 -3.0526 -3.6871 C 0 0 0 0 0 0 3.3109 -2.1197 -2.1471 S 0 0 0 0 0 0 1.7351 -1.2060 -2.1326 C 0 0 0 0 0 0 1.6379 -0.3506 -0.8540 C 0 0 2 0 0 0 1.6923 -1.0223 0.0038 H 0 0 0 0 0 0 0.2586 0.3414 -0.7516 C 0 0 0 0 0 0 -0.7774 -0.2928 -0.9252 O 0 0 0 0 0 0 0.2338 1.6514 -0.4689 N 0 0 0 0 0 0 1.3981 2.4419 -0.2965 C 0 0 0 0 0 0 1.2754 3.8105 0.0134 C 0 0 0 0 0 0 2.4270 4.6126 0.1717 C 0 0 0 0 0 0 3.7068 4.0211 0.0405 C 0 0 0 0 0 0 3.8326 2.6525 -0.2719 C 0 0 0 0 0 0 2.6810 1.8622 -0.4427 C 0 0 0 0 0 0 2.7824 0.5554 -0.7432 N 0 0 0 0 0 0 2.2722 6.0650 0.5201 C 0 0 0 0 0 0 1.3106 6.4569 1.1774 O 0 0 0 0 0 0 3.2033 6.8810 0.0100 N 0 0 0 0 0 0 3.2421 8.2973 0.1794 C 0 0 0 0 0 0 3.7714 9.1328 -0.9672 C 0 0 0 0 0 0 4.5998 8.9608 0.2766 C 0 0 0 0 0 0 7.7589 -6.2060 -4.5904 F 0 0 0 0 0 0 5.3338 -2.4027 -5.1537 H 0 0 0 0 0 0 7.3618 -3.7899 -5.5465 H 0 0 0 0 0 0 5.6885 -6.9428 -3.1462 H 0 0 0 0 0 0 3.6536 -5.5676 -2.7437 H 0 0 0 0 0 0 2.2255 -3.6913 -3.6184 H 0 0 0 0 0 0 2.9468 -2.3641 -4.5177 H 0 0 0 0 0 0 0.9120 -1.9210 -2.1796 H 0 0 0 0 0 0 1.6692 -0.5779 -3.0219 H 0 0 0 0 0 0 -0.6679 2.0887 -0.3829 H 0 0 0 0 0 0 0.2979 4.2572 0.1324 H 0 0 0 0 0 0 4.6035 4.6043 0.1919 H 0 0 0 0 0 0 4.8146 2.2129 -0.3700 H 0 0 0 0 0 0 3.6909 0.1367 -0.8843 H 0 0 0 0 0 0 3.9151 6.4561 -0.5609 H 0 0 0 0 0 0 2.4457 8.7478 0.7723 H 0 0 0 0 0 0 4.1031 8.6202 -1.8683 H 0 0 0 0 0 0 3.3097 10.1049 -1.1320 H 0 0 0 0 0 0 4.6906 9.8181 0.9414 H 0 0 0 0 0 0 5.4863 8.3330 0.2085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02940212 > 10_S_21_9_12_11 > 15.8836 > 7.68324e-05 > 1 > 10_S_21_9_12_11 > 10_S_21_9_12_11 > ZINC02940212-2920 $$$$ ZINC02940959 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.6228 0.6437 -0.9330 C 0 0 0 0 0 0 -2.9507 1.9641 -0.5014 C 0 0 1 0 0 0 -2.7640 2.5424 -1.4062 H 0 0 0 0 0 0 -3.8842 2.8294 0.3704 C 0 0 0 0 0 0 -5.0918 2.8728 0.1304 O 0 0 0 0 0 0 -3.3515 3.5426 1.3726 N 0 0 0 0 0 0 -4.1524 4.3254 2.1942 N 0 0 0 0 0 0 -3.7209 4.8222 3.4142 C 0 0 0 0 0 0 -2.4810 4.6260 3.9031 C 0 0 0 0 0 0 -4.7543 5.5443 4.1804 C 0 0 0 0 0 0 -5.6403 6.4337 3.5294 C 0 0 0 0 0 0 -6.6203 7.1338 4.2604 C 0 0 0 0 0 0 -6.7225 6.9551 5.6520 C 0 0 0 0 0 0 -5.8428 6.0779 6.3120 C 0 0 0 0 0 0 -4.8624 5.3792 5.5801 C 0 0 0 0 0 0 -8.0449 7.9002 6.6395 Br 0 0 0 0 0 0 -1.6551 1.7392 0.1356 N 0 0 0 0 0 0 -0.4740 2.4338 -0.0552 C 0 0 0 0 0 0 -0.0396 3.4852 -0.8829 C 0 0 0 0 0 0 1.2926 3.9296 -0.7689 C 0 0 0 0 0 0 2.1628 3.3234 0.1630 C 0 0 0 0 0 0 1.7084 2.2725 0.9890 C 0 0 0 0 0 0 0.3762 1.8158 0.8888 C 0 0 0 0 0 0 -0.3159 0.8369 1.5783 N 0 0 0 0 0 0 -1.5301 0.8016 1.1206 N 0 0 0 0 0 0 -4.5174 0.8349 -1.5270 H 0 0 0 0 0 0 -2.9490 0.0401 -1.5414 H 0 0 0 0 0 0 -3.9257 0.0456 -0.0727 H 0 0 0 0 0 0 -2.3682 3.5210 1.6030 H 0 0 0 0 0 0 -5.1412 4.3200 1.9601 H 0 0 0 0 0 0 -2.1945 5.0221 4.8666 H 0 0 0 0 0 0 -1.7232 4.0757 3.3668 H 0 0 0 0 0 0 -5.5647 6.5945 2.4637 H 0 0 0 0 0 0 -7.2925 7.8122 3.7562 H 0 0 0 0 0 0 -5.9225 5.9415 7.3803 H 0 0 0 0 0 0 -4.1997 4.7031 6.1001 H 0 0 0 0 0 0 -0.7093 3.9437 -1.5956 H 0 0 0 0 0 0 1.6498 4.7340 -1.3965 H 0 0 0 0 0 0 3.1840 3.6660 0.2469 H 0 0 0 0 0 0 2.3760 1.8145 1.7038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC02940959 > 2_S_17_4_1_3 > 0.404803 > 0.000144889 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02940959-2921 $$$$ ZINC02940979 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.3203 3.0193 1.0262 C 0 0 0 0 0 0 -3.5572 1.6345 0.4469 C 0 0 0 0 0 0 -4.8653 1.1048 0.4554 C 0 0 0 0 0 0 -5.1201 -0.1739 -0.0721 C 0 0 0 0 0 0 -4.0664 -0.9290 -0.6162 C 0 0 0 0 0 0 -2.7590 -0.4085 -0.6297 C 0 0 0 0 0 0 -2.4883 0.8729 -0.0900 C 0 0 0 0 0 0 -1.1903 1.4568 -0.0985 N 0 0 0 0 0 0 0.0138 0.8713 -0.2096 C 0 0 0 0 0 0 0.1994 -0.3393 -0.3220 O 0 0 0 0 0 0 1.2066 1.8239 -0.1700 C 0 0 0 0 0 0 2.5643 1.0921 -0.2031 C 0 0 0 0 0 0 3.7548 2.0427 -0.1133 C 0 0 0 0 0 0 3.5831 3.2573 -0.0115 O 0 0 0 0 0 0 4.9689 1.4756 -0.1520 N 0 0 0 0 0 0 6.1229 2.1792 -0.0829 N 0 0 0 0 0 0 7.2293 1.5273 -0.1299 C 0 0 0 0 0 0 8.5520 2.1847 -0.0634 C 0 0 0 0 0 0 9.6898 1.3494 -0.1260 C 0 0 0 0 0 0 10.9876 1.8896 -0.0696 C 0 0 0 0 0 0 11.1684 3.2778 0.0506 C 0 0 0 0 0 0 10.0472 4.1243 0.1142 C 0 0 0 0 0 0 8.7444 3.5914 0.0585 C 0 0 0 0 0 0 7.7057 4.4755 0.1260 O 0 0 0 0 0 0 12.4976 0.7370 -0.1564 Br 0 0 0 0 0 0 -2.9665 3.7016 0.2531 H 0 0 0 0 0 0 -4.2362 3.4368 1.4454 H 0 0 0 0 0 0 -2.5797 2.9777 1.8256 H 0 0 0 0 0 0 -5.6840 1.6767 0.8675 H 0 0 0 0 0 0 -6.1237 -0.5742 -0.0624 H 0 0 0 0 0 0 -4.2585 -1.9091 -1.0279 H 0 0 0 0 0 0 -1.9786 -1.0110 -1.0693 H 0 0 0 0 0 0 -1.1700 2.4513 0.0547 H 0 0 0 0 0 0 1.1347 2.5077 -1.0169 H 0 0 0 0 0 0 1.1365 2.4293 0.7350 H 0 0 0 0 0 0 2.6243 0.3856 0.6260 H 0 0 0 0 0 0 2.6492 0.5125 -1.1232 H 0 0 0 0 0 0 5.0529 0.4736 -0.2365 H 0 0 0 0 0 0 7.2125 0.4399 -0.2229 H 0 0 0 0 0 0 9.5812 0.2788 -0.2184 H 0 0 0 0 0 0 12.1649 3.6921 0.0938 H 0 0 0 0 0 0 10.1852 5.1921 0.2067 H 0 0 0 0 0 0 6.8579 4.0410 0.0816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 M END > ZINC02940979 > -17.7501 > 0.000139044 > 1 > ZINC02940979-2922 $$$$ ZINC02941561 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.6130 -7.0049 0.4582 C 0 0 0 0 0 0 2.3728 -6.1081 0.3632 C 0 0 0 0 0 0 2.7276 -4.6214 0.2275 C 0 0 0 0 0 0 1.4780 -3.7367 0.1336 C 0 0 0 0 0 0 1.8227 -2.3291 0.0051 N 0 0 0 0 0 0 0.9575 -1.2992 -0.0989 C 0 0 0 0 0 0 1.4009 0.0332 -0.2194 C 0 0 0 0 0 0 2.7667 0.4036 -0.2417 C 0 0 0 0 0 0 3.1248 1.7597 -0.3652 C 0 0 0 0 0 0 2.1251 2.7440 -0.4662 C 0 0 0 0 0 0 0.7686 2.3687 -0.4434 C 0 0 0 0 0 0 0.3874 1.0183 -0.3206 C 0 0 0 0 0 0 -0.9122 0.6895 -0.3016 N 0 0 0 0 0 0 -1.1963 -0.5956 -0.1841 C 0 0 0 0 0 0 -0.3464 -1.6056 -0.0820 N 0 0 0 0 0 0 -2.9334 -0.9772 -0.1640 S 0 0 0 0 0 0 -2.9094 -2.7958 0.0061 C 0 0 0 0 0 0 -4.2867 -3.4517 0.0550 C 0 0 0 0 0 0 -4.3522 -4.6732 0.1686 O 0 0 0 0 0 0 -5.3429 -2.6261 -0.0317 N 0 0 0 0 0 0 -6.7263 -2.9148 -0.0171 C 0 0 0 0 0 0 -7.2497 -4.1392 0.0926 N 0 0 0 0 0 0 -8.6453 -4.1243 0.0786 C 0 0 0 0 0 0 -9.1747 -2.8639 -0.0439 C 0 0 0 0 0 0 -7.9333 -1.6438 -0.1468 S 0 0 0 0 0 0 4.2377 -6.9119 -0.4307 H 0 0 0 0 0 0 4.2220 -6.7478 1.3254 H 0 0 0 0 0 0 3.3277 -8.0531 0.5535 H 0 0 0 0 0 0 1.7525 -6.2569 1.2483 H 0 0 0 0 0 0 1.7681 -6.4193 -0.4899 H 0 0 0 0 0 0 3.3460 -4.4789 -0.6600 H 0 0 0 0 0 0 3.3303 -4.3160 1.0841 H 0 0 0 0 0 0 0.8548 -3.8681 1.0198 H 0 0 0 0 0 0 0.8705 -4.0311 -0.7240 H 0 0 0 0 0 0 2.8027 -2.1033 -0.0072 H 0 0 0 0 0 0 3.5466 -0.3379 -0.1654 H 0 0 0 0 0 0 4.1683 2.0471 -0.3827 H 0 0 0 0 0 0 2.3974 3.7856 -0.5611 H 0 0 0 0 0 0 -0.0047 3.1176 -0.5203 H 0 0 0 0 0 0 -2.3564 -3.2262 -0.8294 H 0 0 0 0 0 0 -2.3722 -3.0630 0.9166 H 0 0 0 0 0 0 -5.0973 -1.6513 -0.1205 H 0 0 0 0 0 0 -9.1798 -5.0601 0.1612 H 0 0 0 0 0 0 -10.2159 -2.5825 -0.0796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC02941561 > -133.25 > 0.000108866 > 1 > ZINC02941561-2923 $$$$ ZINC02946798 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.2085 12.4207 9.1084 C 0 0 0 0 0 0 1.2832 11.5786 7.8515 C 0 0 0 0 0 0 2.1208 10.4454 7.8072 C 0 0 0 0 0 0 2.1923 9.6660 6.6363 C 0 0 0 0 0 0 1.4286 10.0124 5.5050 C 0 0 0 0 0 0 0.5939 11.1497 5.5463 C 0 0 0 0 0 0 0.5226 11.9297 6.7173 C 0 0 0 0 0 0 1.5504 9.0029 4.0576 S 0 0 0 0 0 0 0.1955 9.4466 2.9386 C 0 0 0 0 0 0 0.1801 8.5329 1.7098 C 0 0 0 0 0 0 -0.9681 8.8409 0.8568 N 0 0 1 0 0 0 -0.9669 8.3105 -0.7722 S 0 0 0 0 0 0 0.3363 8.6685 -1.3496 O 0 0 0 0 0 0 -2.2228 8.7889 -1.3646 O 0 0 0 0 0 0 -1.0640 6.5301 -0.5999 C 0 0 0 0 0 0 -2.3141 5.9172 -0.3987 C 0 0 0 0 0 0 -2.3896 4.5188 -0.2435 C 0 0 0 0 0 0 -1.2123 3.7299 -0.2824 C 0 0 0 0 0 0 0.0336 4.3580 -0.5045 C 0 0 0 0 0 0 0.1104 5.7567 -0.6581 C 0 0 0 0 0 0 -1.2176 2.3149 -0.1511 N 0 0 0 0 0 0 -2.1281 1.5302 0.4504 C 0 0 0 0 0 0 -3.1314 1.9398 1.0276 O 0 0 0 0 0 0 -1.8471 0.0344 0.4129 C 0 0 0 0 0 0 1.9604 13.2096 9.0778 H 0 0 0 0 0 0 0.2270 12.8849 9.2091 H 0 0 0 0 0 0 1.3844 11.8125 9.9962 H 0 0 0 0 0 0 2.7126 10.1691 8.6678 H 0 0 0 0 0 0 2.8354 8.7988 6.6059 H 0 0 0 0 0 0 0.0068 11.4442 4.6914 H 0 0 0 0 0 0 -0.1168 12.8004 6.7388 H 0 0 0 0 0 0 0.3132 10.4851 2.6263 H 0 0 0 0 0 0 -0.7448 9.3694 3.4855 H 0 0 0 0 0 0 0.1372 7.4847 2.0085 H 0 0 0 0 0 0 1.1025 8.6685 1.1420 H 0 0 0 0 0 0 -1.8753 8.6757 1.2881 H 0 0 0 0 0 0 -3.2094 6.5214 -0.3715 H 0 0 0 0 0 0 -3.3624 4.0700 -0.1039 H 0 0 0 0 0 0 0.9430 3.7765 -0.5502 H 0 0 0 0 0 0 1.0620 6.2425 -0.8200 H 0 0 0 0 0 0 -0.4062 1.8374 -0.5091 H 0 0 0 0 0 0 -2.6579 -0.5150 0.8927 H 0 0 0 0 0 0 -1.7639 -0.3158 -0.6158 H 0 0 0 0 0 0 -0.9227 -0.1957 0.9423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02946798 > -20.563 > 8.8044e-05 > 1 > 11_S_12_10_36 > 11_S_12_10_36 > ZINC02946798-2924 $$$$ ZINC02947615 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1002 11.4062 4.7397 C 0 0 0 0 0 0 -0.9925 10.7528 5.7831 C 0 0 0 0 0 0 -0.8035 10.9495 7.1096 C 0 0 0 0 0 0 -1.7616 10.3961 8.0896 C 0 0 0 0 0 0 -1.5328 10.4620 9.2949 O 0 0 0 0 0 0 -2.9594 9.8431 7.5994 N 0 0 0 0 0 0 -3.0366 9.6877 6.3142 C 0 0 0 0 0 0 -2.0709 9.9696 5.3704 N 0 0 0 0 0 0 -2.5255 9.7230 4.0402 N 0 0 0 0 0 0 -3.8186 9.3432 4.1872 C 0 0 0 0 0 0 -4.1951 9.2678 5.5315 C 0 0 0 0 0 0 -5.4773 8.8596 5.9340 C 0 0 0 0 0 0 -6.3997 8.5060 4.9239 C 0 0 0 0 0 0 -6.0279 8.5646 3.5578 C 0 0 0 0 0 0 -4.7304 8.9797 3.1773 C 0 0 0 0 0 0 -1.6107 8.9679 3.1710 C 0 0 0 0 0 0 -1.5725 7.4394 3.3467 C 0 0 0 0 0 0 -1.7995 6.9406 4.4461 O 0 0 0 0 0 0 -1.2555 6.7380 2.2469 N 0 0 0 0 0 0 -1.1432 5.3349 2.0492 C 0 0 0 0 0 0 -1.5176 4.3593 3.0021 C 0 0 0 0 0 0 -1.3767 2.9907 2.7121 C 0 0 0 0 0 0 -0.8633 2.5688 1.4672 C 0 0 0 0 0 0 -0.4962 3.5498 0.5123 C 0 0 0 0 0 0 -0.6358 4.9318 0.7951 C 0 0 0 0 0 0 -0.3041 5.9383 -0.0923 O 0 0 0 0 0 0 0.2368 5.5766 -1.3553 C 0 0 0 0 0 0 -0.7535 1.2096 1.2536 O 0 0 0 0 0 0 -0.2221 0.7518 0.0195 C 0 0 0 0 0 0 -1.8448 1.8271 3.8999 Cl 0 0 0 0 0 0 -0.6194 11.5690 3.7957 H 0 0 0 0 0 0 0.2317 12.3837 5.0902 H 0 0 0 0 0 0 0.7841 10.7947 4.5610 H 0 0 0 0 0 0 0.0200 11.5515 7.4628 H 0 0 0 0 0 0 -5.7364 8.8154 6.9819 H 0 0 0 0 0 0 -7.3939 8.1829 5.1979 H 0 0 0 0 0 0 -6.7429 8.2838 2.7982 H 0 0 0 0 0 0 -4.4478 9.0164 2.1364 H 0 0 0 0 0 0 -0.5863 9.3121 3.2882 H 0 0 0 0 0 0 -1.8813 9.1998 2.1406 H 0 0 0 0 0 0 -1.0318 7.2760 1.4232 H 0 0 0 0 0 0 -1.9214 4.6279 3.9657 H 0 0 0 0 0 0 -0.1082 3.2387 -0.4423 H 0 0 0 0 0 0 0.4554 6.4797 -1.9251 H 0 0 0 0 0 0 1.1706 5.0232 -1.2464 H 0 0 0 0 0 0 -0.4704 4.9842 -1.9376 H 0 0 0 0 0 0 -0.1952 -0.3379 0.0236 H 0 0 0 0 0 0 0.7987 1.1051 -0.1315 H 0 0 0 0 0 0 -0.8431 1.0619 -0.8219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02947615 > 38.4686 > 0.000128129 > 1 > ZINC02947615-2925 $$$$ ZINC02948940 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.4699 0.7295 0.3971 C 0 0 0 0 0 0 2.3088 1.2873 0.7710 C 0 0 0 0 0 0 1.3218 1.9246 -0.1831 C 0 0 0 0 0 0 0.0502 1.2223 -0.1386 N 0 0 0 0 0 0 -1.0475 1.6194 -0.7913 C 0 0 0 0 0 0 -1.0968 2.6489 -1.4609 O 0 0 0 0 0 0 -2.2609 0.7574 -0.5960 C 0 0 0 0 0 0 -2.1488 -0.6487 -0.4858 C 0 0 0 0 0 0 -3.2999 -1.4440 -0.3197 C 0 0 0 0 0 0 -4.5730 -0.8425 -0.2676 C 0 0 0 0 0 0 -4.6924 0.5561 -0.3922 C 0 0 0 0 0 0 -3.5416 1.3503 -0.5609 C 0 0 0 0 0 0 -5.8138 -1.6945 -0.1193 C 0 0 0 0 0 0 -6.5532 -1.7687 -1.3643 N 0 0 0 0 0 0 -7.7351 -2.4748 -1.5237 C 0 0 0 0 0 0 -8.3656 -2.4294 -2.8869 C 0 0 0 0 0 0 -7.8289 -1.7186 -3.9854 C 0 0 0 0 0 0 -8.4960 -1.7365 -5.2276 C 0 0 0 0 0 0 -9.6961 -2.4599 -5.3790 C 0 0 0 0 0 0 -10.2363 -3.1695 -4.2889 C 0 0 0 0 0 0 -9.5673 -3.1496 -3.0490 C 0 0 0 0 0 0 -10.0792 -3.8479 -1.9347 N 0 0 0 0 0 0 -10.9369 -4.3696 -2.0265 H 0 0 0 0 0 0 -9.4743 -3.8600 -0.7198 C 0 0 0 0 0 0 -10.1160 -4.6967 0.5556 S 0 0 0 0 0 0 -8.2997 -3.1536 -0.5678 N 0 0 0 0 0 0 3.7722 0.7001 -0.6400 H 0 0 0 0 0 0 4.1380 0.2929 1.1256 H 0 0 0 0 0 0 2.0428 1.3008 1.8191 H 0 0 0 0 0 0 1.7104 1.9133 -1.2032 H 0 0 0 0 0 0 1.1801 2.9706 0.0960 H 0 0 0 0 0 0 -0.0186 0.3883 0.4215 H 0 0 0 0 0 0 -1.1829 -1.1295 -0.5422 H 0 0 0 0 0 0 -3.2029 -2.5177 -0.2407 H 0 0 0 0 0 0 -5.6663 1.0241 -0.3595 H 0 0 0 0 0 0 -3.6384 2.4229 -0.6611 H 0 0 0 0 0 0 -5.5434 -2.7005 0.2061 H 0 0 0 0 0 0 -6.4510 -1.2728 0.6601 H 0 0 0 0 0 0 -6.1180 -1.2591 -2.1164 H 0 0 0 0 0 0 -6.9126 -1.1562 -3.8975 H 0 0 0 0 0 0 -8.0866 -1.1932 -6.0677 H 0 0 0 0 0 0 -10.2034 -2.4700 -6.3333 H 0 0 0 0 0 0 -11.1569 -3.7217 -4.4116 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M END > ZINC02948940 > -25.4931 > 0.000132883 > 1 > ZINC02948940-2926 $$$$ ZINC02948941 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1365 14.4923 1.6469 C 0 0 0 0 0 0 -2.8494 13.8486 1.1136 C 0 0 0 0 0 0 -1.6349 14.2061 1.9836 C 0 0 0 0 0 0 -3.0169 12.4009 1.0474 N 0 0 0 0 0 0 -2.4455 11.5929 0.1440 C 0 0 0 0 0 0 -1.7189 11.9943 -0.7627 O 0 0 0 0 0 0 -2.8098 10.1414 0.2623 C 0 0 0 0 0 0 -2.9376 9.3551 -0.9032 C 0 0 0 0 0 0 -3.2653 7.9885 -0.8108 C 0 0 0 0 0 0 -3.4580 7.3925 0.4515 C 0 0 0 0 0 0 -3.3144 8.1660 1.6204 C 0 0 0 0 0 0 -2.9891 9.5337 1.5272 C 0 0 0 0 0 0 -3.7778 5.9173 0.5474 C 0 0 0 0 0 0 -2.6194 5.1057 0.2287 N 0 0 0 0 0 0 -2.6194 3.7198 0.2291 C 0 0 0 0 0 0 -1.3259 3.0483 -0.1370 C 0 0 0 0 0 0 -0.1408 3.7416 -0.4759 C 0 0 0 0 0 0 1.0251 3.0206 -0.8061 C 0 0 0 0 0 0 1.0144 1.6112 -0.8000 C 0 0 0 0 0 0 -0.1626 0.9146 -0.4639 C 0 0 0 0 0 0 -1.3261 1.6380 -0.1345 C 0 0 0 0 0 0 -2.5236 0.9740 0.2064 N 0 0 0 0 0 0 -2.5479 -0.0337 0.2147 H 0 0 0 0 0 0 -3.6705 1.6235 0.5303 C 0 0 0 0 0 0 -5.0490 0.7969 0.9242 S 0 0 0 0 0 0 -3.6638 3.0025 0.5258 N 0 0 0 0 0 0 -4.3666 14.1579 2.6591 H 0 0 0 0 0 0 -4.0468 15.5790 1.6715 H 0 0 0 0 0 0 -4.9901 14.2526 1.0114 H 0 0 0 0 0 0 -2.6768 14.2341 0.1058 H 0 0 0 0 0 0 -0.7197 13.7744 1.5759 H 0 0 0 0 0 0 -1.4903 15.2860 2.0289 H 0 0 0 0 0 0 -1.7493 13.8429 3.0053 H 0 0 0 0 0 0 -3.6420 11.9650 1.7058 H 0 0 0 0 0 0 -2.7855 9.8073 -1.8739 H 0 0 0 0 0 0 -3.3675 7.4000 -1.7118 H 0 0 0 0 0 0 -3.4450 7.7109 2.5922 H 0 0 0 0 0 0 -2.8643 10.1062 2.4350 H 0 0 0 0 0 0 -4.5919 5.6785 -0.1393 H 0 0 0 0 0 0 -4.1310 5.6728 1.5507 H 0 0 0 0 0 0 -1.7999 5.6499 0.0117 H 0 0 0 0 0 0 -0.1045 4.8197 -0.4892 H 0 0 0 0 0 0 1.9314 3.5498 -1.0654 H 0 0 0 0 0 0 1.9108 1.0636 -1.0541 H 0 0 0 0 0 0 -0.1643 -0.1659 -0.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M END > ZINC02948941 > -22.3166 > 8.87872e-05 > 1 > ZINC02948941-2927 $$$$ ZINC02948942 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0561 13.6266 4.8233 C 0 0 0 0 0 0 -1.8854 13.2736 3.4608 O 0 0 0 0 0 0 -2.5590 14.1619 2.5798 C 0 0 0 0 0 0 -2.3019 13.7022 1.1425 C 0 0 0 0 0 0 -2.6186 12.2875 1.0320 N 0 0 0 0 0 0 -3.1109 11.6860 -0.0541 C 0 0 0 0 0 0 -3.3151 12.2772 -1.1123 O 0 0 0 0 0 0 -3.3312 10.2045 0.0685 C 0 0 0 0 0 0 -3.2243 9.3846 -1.0762 C 0 0 0 0 0 0 -3.4431 7.9961 -0.9855 C 0 0 0 0 0 0 -3.7811 7.4138 0.2525 C 0 0 0 0 0 0 -3.9036 8.2260 1.3971 C 0 0 0 0 0 0 -3.6867 9.6151 1.3053 C 0 0 0 0 0 0 -3.9938 5.9191 0.3504 C 0 0 0 0 0 0 -2.7504 5.1947 0.1710 N 0 0 0 0 0 0 -2.6448 3.8133 0.2070 C 0 0 0 0 0 0 -1.2735 3.2390 -0.0123 C 0 0 0 0 0 0 -0.1169 4.0171 -0.2506 C 0 0 0 0 0 0 1.1280 3.3842 -0.4456 C 0 0 0 0 0 0 1.2245 1.9787 -0.4042 C 0 0 0 0 0 0 0.0764 1.1979 -0.1680 C 0 0 0 0 0 0 -1.1660 1.8334 0.0264 C 0 0 0 0 0 0 -2.3374 1.0835 0.2645 N 0 0 0 0 0 0 -2.2854 0.0773 0.2963 H 0 0 0 0 0 0 -3.5573 1.6464 0.4570 C 0 0 0 0 0 0 -4.9005 0.7207 0.7349 S 0 0 0 0 0 0 -3.6557 3.0214 0.4175 N 0 0 0 0 0 0 -1.6586 14.6219 5.0269 H 0 0 0 0 0 0 -3.1088 13.6050 5.1088 H 0 0 0 0 0 0 -1.5226 12.9170 5.4559 H 0 0 0 0 0 0 -2.2028 15.1845 2.7156 H 0 0 0 0 0 0 -3.6303 14.1556 2.7893 H 0 0 0 0 0 0 -1.2533 13.8463 0.8800 H 0 0 0 0 0 0 -2.8929 14.3011 0.4467 H 0 0 0 0 0 0 -2.4298 11.7290 1.8506 H 0 0 0 0 0 0 -2.9762 9.8273 -2.0313 H 0 0 0 0 0 0 -3.3601 7.3820 -1.8711 H 0 0 0 0 0 0 -4.1703 7.7877 2.3485 H 0 0 0 0 0 0 -3.8064 10.2217 2.1912 H 0 0 0 0 0 0 -4.7117 5.6071 -0.4102 H 0 0 0 0 0 0 -4.4295 5.6625 1.3176 H 0 0 0 0 0 0 -1.9569 5.7976 0.0259 H 0 0 0 0 0 0 -0.1622 5.0942 -0.2882 H 0 0 0 0 0 0 2.0126 3.9781 -0.6280 H 0 0 0 0 0 0 2.1811 1.4987 -0.5546 H 0 0 0 0 0 0 0.1570 0.1208 -0.1381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02948942 > -29.985 > 9.196e-05 > 1 > ZINC02948942-2928 $$$$ ZINC02948946 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2741 3.3228 3.5649 C 0 0 0 0 0 0 -0.2895 1.9228 3.7274 C 0 0 0 0 0 0 -1.2343 1.1410 3.0347 C 0 0 0 0 0 0 -2.1615 1.7699 2.1803 C 0 0 0 0 0 0 -2.1552 3.1700 2.0111 C 0 0 0 0 0 0 -1.2035 3.9491 2.7092 C 0 0 0 0 0 0 -3.1865 3.7375 1.0768 C 0 0 0 0 0 0 -4.0235 2.9450 0.4729 N 0 0 0 0 0 0 -4.0350 1.5754 0.6342 C 0 0 0 0 0 0 -5.1413 0.6486 -0.1754 S 0 0 0 0 0 0 -3.1215 1.0188 1.4694 N 0 0 0 0 0 0 -3.1452 0.0164 1.5740 H 0 0 0 0 0 0 -3.1824 5.1137 0.9120 N 0 0 0 0 0 0 -4.0982 5.8296 0.0448 C 0 0 0 0 0 0 -3.8366 7.3198 0.0710 C 0 0 0 0 0 0 -4.7744 8.1958 0.6529 C 0 0 0 0 0 0 -4.5206 9.5811 0.6857 C 0 0 0 0 0 0 -3.3162 10.1009 0.1570 C 0 0 0 0 0 0 -2.3927 9.2199 -0.4460 C 0 0 0 0 0 0 -2.6466 7.8348 -0.4820 C 0 0 0 0 0 0 -3.0454 11.5815 0.1510 C 0 0 0 0 0 0 -2.7453 12.1145 -0.9172 O 0 0 0 0 0 0 -3.1537 12.2745 1.3152 N 0 0 0 0 0 0 -3.1746 11.6767 2.6649 C 0 0 0 0 0 0 -1.9986 12.1870 3.5191 C 0 0 0 0 0 0 -1.9488 13.7189 3.5604 C 0 0 0 0 0 0 -1.9545 14.2928 2.1389 C 0 0 0 0 0 0 -3.1430 13.7483 1.3282 C 0 0 0 0 0 0 0.4540 3.9172 4.0988 H 0 0 0 0 0 0 0.4252 1.4477 4.3843 H 0 0 0 0 0 0 -1.2404 0.0682 3.1631 H 0 0 0 0 0 0 -1.1688 5.0219 2.6027 H 0 0 0 0 0 0 -2.5416 5.7176 1.4001 H 0 0 0 0 0 0 -3.9934 5.4644 -0.9785 H 0 0 0 0 0 0 -5.1257 5.6215 0.3484 H 0 0 0 0 0 0 -5.6951 7.8102 1.0679 H 0 0 0 0 0 0 -5.2554 10.2467 1.1160 H 0 0 0 0 0 0 -1.4880 9.6131 -0.8892 H 0 0 0 0 0 0 -1.9322 7.1710 -0.9483 H 0 0 0 0 0 0 -4.1220 11.9324 3.1410 H 0 0 0 0 0 0 -3.1231 10.5890 2.6573 H 0 0 0 0 0 0 -1.0622 11.8055 3.1089 H 0 0 0 0 0 0 -2.0730 11.7899 4.5322 H 0 0 0 0 0 0 -1.0621 14.0545 4.0997 H 0 0 0 0 0 0 -2.8099 14.0990 4.1121 H 0 0 0 0 0 0 -1.0221 14.0370 1.6331 H 0 0 0 0 0 0 -1.9953 15.3821 2.1758 H 0 0 0 0 0 0 -3.1222 14.1782 0.3250 H 0 0 0 0 0 0 -4.0790 14.0913 1.7704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02948946 > 12.9899 > 7.02958e-05 > 1 > ZINC02948946-2929 $$$$ ZINC02950155 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.1742 5.0542 -2.2198 C 0 0 0 0 0 0 9.1340 4.0109 -2.1416 O 0 0 0 0 0 0 8.7296 2.7807 -1.6651 C 0 0 0 0 0 0 7.4007 2.4874 -1.2768 C 0 0 0 0 0 0 7.0503 1.2020 -0.8162 C 0 0 0 0 0 0 8.0456 0.2058 -0.7054 C 0 0 0 0 0 0 9.3820 0.4791 -1.0836 C 0 0 0 0 0 0 9.7092 1.7658 -1.5666 C 0 0 0 0 0 0 10.9993 2.0221 -1.9526 O 0 0 0 0 0 0 11.7637 2.6696 -0.9500 C 0 0 0 0 0 0 10.4053 -0.4431 -1.0049 O 0 0 0 0 0 0 10.1355 -1.7124 -0.4308 C 0 0 0 0 0 0 5.6332 0.9246 -0.4130 C 0 0 0 0 0 0 4.9483 1.7928 0.1234 O 0 0 0 0 0 0 5.1719 -0.2861 -0.7592 N 0 0 0 0 0 0 3.9242 -0.7307 -0.4685 N 0 0 0 0 0 0 3.5437 -1.8367 -0.9967 C 0 0 0 0 0 0 2.2549 -2.4847 -0.8023 C 0 0 0 0 0 0 1.9602 -3.6774 -1.3277 C 0 0 0 0 0 0 0.7022 -4.0223 -0.9009 N 0 0 0 0 0 0 0.2335 -4.8805 -1.1396 H 0 0 0 0 0 0 0.2116 -3.0682 -0.1092 C 0 0 0 0 0 0 -0.8839 -3.1069 0.4389 O 0 0 0 0 0 0 1.1450 -2.0945 -0.0384 N 0 0 0 0 0 0 0.9708 -0.8482 0.6304 C 0 0 0 0 0 0 0.6182 -0.8219 1.9988 C 0 0 0 0 0 0 0.4464 0.4059 2.6668 C 0 0 0 0 0 0 0.6223 1.6175 1.9718 C 0 0 0 0 0 0 0.9596 1.5998 0.6052 C 0 0 0 0 0 0 1.1241 0.3726 -0.0652 C 0 0 0 0 0 0 2.9375 -4.6873 -2.3348 Cl 0 0 0 0 0 0 7.3641 4.8003 -2.9047 H 0 0 0 0 0 0 7.7596 5.2897 -1.2386 H 0 0 0 0 0 0 8.6547 5.9560 -2.5988 H 0 0 0 0 0 0 6.6227 3.2348 -1.3299 H 0 0 0 0 0 0 7.7730 -0.7615 -0.3139 H 0 0 0 0 0 0 11.3533 3.6491 -0.7018 H 0 0 0 0 0 0 11.8079 2.0688 -0.0405 H 0 0 0 0 0 0 12.7835 2.8146 -1.3060 H 0 0 0 0 0 0 11.0549 -2.2974 -0.4073 H 0 0 0 0 0 0 9.7788 -1.6188 0.5958 H 0 0 0 0 0 0 9.4064 -2.2695 -1.0203 H 0 0 0 0 0 0 5.7699 -0.9037 -1.2849 H 0 0 0 0 0 0 4.2105 -2.3903 -1.6593 H 0 0 0 0 0 0 0.4757 -1.7449 2.5422 H 0 0 0 0 0 0 0.1799 0.4167 3.7134 H 0 0 0 0 0 0 0.4971 2.5598 2.4854 H 0 0 0 0 0 0 1.0971 2.5282 0.0706 H 0 0 0 0 0 0 1.3793 0.3764 -1.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02950155 > 49.5208 > 5.88326e-05 > 1 > ZINC02950155-2930 $$$$ ZINC02953838 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5995 -2.9201 -5.8608 C 0 0 0 0 0 0 -3.7538 -3.3231 -4.4087 C 0 0 0 0 0 0 -4.5583 -4.4264 -4.0611 C 0 0 0 0 0 0 -4.7044 -4.7910 -2.7100 C 0 0 0 0 0 0 -4.0458 -4.0573 -1.7049 C 0 0 0 0 0 0 -3.2286 -2.9564 -2.0401 C 0 0 0 0 0 0 -3.0963 -2.5875 -3.4010 C 0 0 0 0 0 0 -2.6138 -2.2515 -0.9695 N 0 0 0 0 0 0 -1.5510 -1.4300 -0.9914 C 0 0 0 0 0 0 -0.8933 -1.1623 -1.9973 O 0 0 0 0 0 0 -1.1613 -0.8235 0.3606 C 0 0 0 0 0 0 0.1129 -0.0963 0.2627 N 0 0 0 0 0 0 0.1784 1.2318 0.0413 C 0 0 0 0 0 0 -0.8213 1.9331 -0.1264 O 0 0 0 0 0 0 1.5558 1.7326 0.0456 C 0 0 0 0 0 0 1.8602 3.0174 -0.2409 C 0 0 0 0 0 0 3.1809 3.6710 -0.2314 C 0 0 0 0 0 0 3.4292 4.6937 -1.1711 C 0 0 0 0 0 0 4.6815 5.3374 -1.2275 C 0 0 0 0 0 0 5.7165 4.9644 -0.3367 C 0 0 0 0 0 0 5.4653 3.9447 0.6000 C 0 0 0 0 0 0 4.2160 3.3008 0.6558 C 0 0 0 0 0 0 6.4602 3.5922 1.4589 O 0 0 0 0 0 0 6.9738 5.5318 -0.3115 O 0 0 0 0 0 0 7.2580 6.5595 -1.2496 C 0 0 0 0 0 0 2.6445 0.3949 0.4220 S 0 0 0 0 0 0 1.2840 -0.6701 0.5347 C 0 0 0 0 0 0 1.4203 -1.8495 0.8598 O 0 0 0 0 0 0 -4.3268 -2.1493 -6.1166 H 0 0 0 0 0 0 -2.6003 -2.5252 -6.0477 H 0 0 0 0 0 0 -3.7527 -3.7724 -6.5233 H 0 0 0 0 0 0 -5.0674 -4.9942 -4.8269 H 0 0 0 0 0 0 -5.3229 -5.6358 -2.4444 H 0 0 0 0 0 0 -4.1704 -4.3552 -0.6743 H 0 0 0 0 0 0 -2.4992 -1.7358 -3.6911 H 0 0 0 0 0 0 -2.9974 -2.4323 -0.0568 H 0 0 0 0 0 0 -1.0971 -1.6178 1.1063 H 0 0 0 0 0 0 -1.9640 -0.1635 0.6934 H 0 0 0 0 0 0 1.0350 3.6819 -0.4624 H 0 0 0 0 0 0 2.6548 4.9886 -1.8651 H 0 0 0 0 0 0 4.8224 6.1122 -1.9648 H 0 0 0 0 0 0 4.0644 2.5392 1.4042 H 0 0 0 0 0 0 7.2195 4.1279 1.2712 H 0 0 0 0 0 0 7.1696 6.1988 -2.2753 H 0 0 0 0 0 0 6.6009 7.4191 -1.1106 H 0 0 0 0 0 0 8.2829 6.9027 -1.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02953838 > -31.9912 > 7.14491e-05 > 1 > ZINC02953838-2931 $$$$ ZINC02954635 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.6252 4.8133 -1.0099 C 0 0 0 0 0 0 -0.3712 3.4364 -0.4191 C 0 0 0 0 0 0 0.9507 2.9439 -0.3788 C 0 0 0 0 0 0 1.2220 1.6733 0.1598 C 0 0 0 0 0 0 0.1695 0.8851 0.6571 C 0 0 0 0 0 0 -1.1519 1.3677 0.6204 C 0 0 0 0 0 0 -1.4356 2.6513 0.0923 C 0 0 0 0 0 0 -2.7545 3.1803 0.0097 N 0 0 0 0 0 0 -3.8649 2.8252 0.6802 C 0 0 0 0 0 0 -3.9158 1.9534 1.5440 O 0 0 0 0 0 0 -5.1343 3.6012 0.3407 C 0 0 0 0 0 0 -6.3043 2.6687 -0.0372 C 0 0 1 0 0 0 -6.4482 1.8900 0.7133 H 0 0 0 0 0 0 -7.6015 3.4260 -0.2055 C 0 0 0 0 0 0 -8.2378 3.4331 -1.2915 N 0 0 0 0 0 0 -7.5790 2.6343 -2.2866 C 0 0 0 0 0 0 -8.0070 2.4733 -3.4744 N 0 0 0 0 0 0 -7.2059 1.6525 -4.3254 N 0 0 0 0 0 0 -7.8004 1.3269 -5.3985 C 0 0 0 0 0 0 -7.2323 0.4956 -6.4496 C 0 0 0 0 0 0 -7.6862 0.0362 -7.6557 C 0 0 0 0 0 0 -6.6363 -0.7437 -8.2167 C 0 0 0 0 0 0 -5.6111 -0.7079 -7.3142 C 0 0 0 0 0 0 -5.9611 0.0438 -6.2347 O 0 0 0 0 0 0 -4.2458 -1.3026 -7.2783 C 0 0 0 0 0 0 -6.0633 1.8979 -1.6451 S 0 0 0 0 0 0 -8.0589 4.1162 0.8825 O 0 0 0 0 0 0 -1.2550 4.7382 -1.8965 H 0 0 0 0 0 0 -1.1170 5.4576 -0.2804 H 0 0 0 0 0 0 0.3066 5.2975 -1.3036 H 0 0 0 0 0 0 1.7677 3.5382 -0.7617 H 0 0 0 0 0 0 2.2362 1.3015 0.1882 H 0 0 0 0 0 0 0.3721 -0.0942 1.0656 H 0 0 0 0 0 0 -1.9344 0.7267 0.9972 H 0 0 0 0 0 0 -2.8563 3.9584 -0.6198 H 0 0 0 0 0 0 -5.3929 4.1808 1.2278 H 0 0 0 0 0 0 -4.9512 4.3218 -0.4571 H 0 0 0 0 0 0 -8.8204 1.6728 -5.5948 H 0 0 0 0 0 0 -8.6583 0.2384 -8.0804 H 0 0 0 0 0 0 -6.6320 -1.2664 -9.1624 H 0 0 0 0 0 0 -4.1295 -1.9472 -6.4069 H 0 0 0 0 0 0 -4.0551 -1.9001 -8.1697 H 0 0 0 0 0 0 -3.4870 -0.5219 -7.2243 H 0 0 0 0 0 0 -8.8732 4.4880 0.5779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02954635 > 12_S_26_14_11_13 > -11.2357 > 0.000137197 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC02954635-2932 $$$$ ZINC02954675 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.5460 -5.2383 -0.2602 C 0 0 0 0 0 0 6.2890 -3.8771 -0.0200 C 0 0 0 0 0 0 4.9620 -3.4166 0.0781 C 0 0 0 0 0 0 3.8707 -4.3085 -0.0702 C 0 0 0 0 0 0 4.1432 -5.6818 -0.2968 C 0 0 0 0 0 0 5.4741 -6.1385 -0.3965 C 0 0 0 0 0 0 3.0045 -6.6781 -0.4614 C 0 0 0 0 0 0 1.6924 -6.2521 0.2234 C 0 0 0 0 0 0 1.4691 -4.7540 0.1879 C 0 0 0 0 0 0 2.4640 -3.8555 0.0529 C 0 0 0 0 0 0 2.2400 -2.4773 -0.0189 N 0 0 0 0 0 0 0.9994 -1.9340 0.0707 N 0 0 0 0 0 0 0.8925 -0.6568 -0.0209 C 0 0 0 0 0 0 -0.4019 -0.0501 0.0637 N 0 0 0 0 0 0 -0.2753 1.1985 -0.0485 C 0 0 0 0 0 0 1.0761 1.8636 -0.2223 C 0 0 2 0 0 0 1.0949 2.3570 -1.1952 H 0 0 0 0 0 0 2.2464 0.4888 -0.2426 S 0 0 0 0 0 0 1.3736 2.8657 0.9148 C 0 0 0 0 0 0 2.6588 3.6579 0.6847 C 0 0 0 0 0 0 2.9033 4.0905 -0.4383 O 0 0 0 0 0 0 3.4446 3.8340 1.7594 N 0 0 0 0 0 0 4.6937 4.4999 1.8842 C 0 0 0 0 0 0 5.3847 5.1409 0.8262 C 0 0 0 0 0 0 6.6221 5.7701 1.0688 C 0 0 0 0 0 0 7.1789 5.7653 2.3622 C 0 0 0 0 0 0 6.4958 5.1291 3.4160 C 0 0 0 0 0 0 5.2600 4.5004 3.1751 C 0 0 0 0 0 0 4.6041 3.8877 4.1910 F 0 0 0 0 0 0 -1.3662 2.0227 -0.0137 O 0 0 0 0 0 0 7.5637 -5.5931 -0.3357 H 0 0 0 0 0 0 7.1109 -3.1855 0.0946 H 0 0 0 0 0 0 4.8013 -2.3699 0.2828 H 0 0 0 0 0 0 5.6772 -7.1838 -0.5794 H 0 0 0 0 0 0 2.8284 -6.7809 -1.5329 H 0 0 0 0 0 0 3.3081 -7.6622 -0.1025 H 0 0 0 0 0 0 0.8456 -6.7678 -0.2300 H 0 0 0 0 0 0 1.7134 -6.5415 1.2743 H 0 0 0 0 0 0 0.4451 -4.4252 0.2923 H 0 0 0 0 0 0 3.0033 -1.8346 -0.2017 H 0 0 0 0 0 0 0.5654 3.5944 0.9884 H 0 0 0 0 0 0 1.4093 2.3438 1.8719 H 0 0 0 0 0 0 3.1166 3.4333 2.6261 H 0 0 0 0 0 0 4.9927 5.1669 -0.1788 H 0 0 0 0 0 0 7.1437 6.2576 0.2573 H 0 0 0 0 0 0 8.1279 6.2486 2.5455 H 0 0 0 0 0 0 6.9159 5.1207 4.4108 H 0 0 0 0 0 0 -2.0899 1.4204 0.0756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 30 48 1 0 0 0 M END > ZINC02954675 > 16_R_18_15_19_17 > -24.1945 > 9.78422e-05 > 1 > 16_R_18_15_19_17 > 16_R_18_15_19_17 > ZINC02954675-2933 $$$$ ZINC02955491 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.4148 -13.3138 2.9827 C 0 0 0 0 0 0 6.2516 -12.1479 3.3816 C 0 0 0 0 0 0 7.4625 -12.0188 4.0012 C 0 0 0 0 0 0 7.7140 -10.6211 4.0926 C 0 0 0 0 0 0 6.6412 -9.9909 3.5233 C 0 0 0 0 0 0 5.7416 -10.9210 3.0859 O 0 0 0 0 0 0 6.2823 -8.5979 3.3002 C 0 0 0 0 0 0 5.2166 -8.1961 2.7392 N 0 0 0 0 0 0 5.1256 -6.7693 2.6491 N 0 0 0 0 0 0 4.8511 -6.3201 1.4913 C 0 0 0 0 0 0 4.6558 -7.0468 0.2637 N 0 0 0 0 0 0 4.3974 -6.2657 -0.6865 C 0 0 0 0 0 0 4.3056 -4.7698 -0.4900 C 0 0 2 0 0 0 5.0931 -4.2927 -1.0751 H 0 0 0 0 0 0 4.6648 -4.5583 1.2635 S 0 0 0 0 0 0 2.9134 -4.2224 -0.8724 C 0 0 0 0 0 0 2.8517 -2.6975 -0.8296 C 0 0 0 0 0 0 3.7495 -2.0491 -1.3613 O 0 0 0 0 0 0 1.7956 -2.1637 -0.1902 N 0 0 0 0 0 0 1.4667 -0.7961 0.0187 C 0 0 0 0 0 0 1.9856 0.2666 -0.7609 C 0 0 0 0 0 0 1.5946 1.5949 -0.5028 C 0 0 0 0 0 0 0.6785 1.8756 0.5279 C 0 0 0 0 0 0 0.1497 0.8243 1.2994 C 0 0 0 0 0 0 0.5394 -0.5046 1.0427 C 0 0 0 0 0 0 4.1812 -6.7406 -1.9499 O 0 0 0 0 0 0 4.4480 -13.2832 3.4851 H 0 0 0 0 0 0 5.2365 -13.3092 1.9073 H 0 0 0 0 0 0 5.9026 -14.2533 3.2419 H 0 0 0 0 0 0 8.0892 -12.8287 4.3458 H 0 0 0 0 0 0 8.5753 -10.1318 4.5225 H 0 0 0 0 0 0 7.0217 -7.8765 3.6620 H 0 0 0 0 0 0 2.1477 -4.6611 -0.2317 H 0 0 0 0 0 0 2.6678 -4.5162 -1.8937 H 0 0 0 0 0 0 1.1764 -2.8244 0.2503 H 0 0 0 0 0 0 2.6804 0.0886 -1.5679 H 0 0 0 0 0 0 1.9991 2.3986 -1.1008 H 0 0 0 0 0 0 0.3808 2.8957 0.7241 H 0 0 0 0 0 0 -0.5555 1.0376 2.0896 H 0 0 0 0 0 0 0.1221 -1.2960 1.6480 H 0 0 0 0 0 0 4.2956 -7.6743 -1.8503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02955491 > 13_R_15_12_16_14 > -8.17487 > 0.000136079 > 1 > 13_R_15_12_16_14 > 13_R_15_12_16_14 > ZINC02955491-2934 $$$$ ZINC02956134 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.8223 6.8849 -1.6370 C 0 0 0 0 0 0 -11.5932 6.5837 -0.1503 C 0 0 0 0 0 0 -10.9899 5.2653 0.0553 N 0 0 0 0 0 0 -11.9873 4.2211 0.3001 C 0 0 0 0 0 0 -12.2347 4.0027 1.7983 C 0 0 0 0 0 0 -9.6449 5.0342 0.0261 C 0 0 0 0 0 0 -8.7358 6.0483 -0.3689 C 0 0 0 0 0 0 -7.3479 5.8129 -0.4005 C 0 0 0 0 0 0 -6.8447 4.5527 -0.0344 C 0 0 0 0 0 0 -5.4237 4.2387 -0.0488 C 0 0 0 0 0 0 -4.9404 3.0216 0.2844 C 0 0 0 0 0 0 -5.9040 1.9692 0.7458 C 0 0 0 0 0 0 -5.5470 0.8579 1.1314 O 0 0 0 0 0 0 -7.2395 2.2940 0.7301 O 0 0 0 0 0 0 -7.7201 3.5304 0.3617 C 0 0 0 0 0 0 -9.1077 3.7728 0.3897 C 0 0 0 0 0 0 -3.4870 2.7990 0.2863 C 0 0 0 0 0 0 -2.6193 3.8006 0.5015 N 0 0 0 0 0 0 -1.3001 3.3800 0.4075 N 0 0 0 0 0 0 -1.2105 2.0840 0.0975 C 0 0 0 0 0 0 -2.7390 1.2530 -0.1226 S 0 0 0 0 0 0 -0.0117 1.4170 -0.0610 N 0 0 0 0 0 0 1.3663 1.8461 0.0522 C 0 0 0 0 0 0 2.3174 0.7232 -0.2172 C 0 0 0 0 0 0 3.6817 0.6405 -0.2339 C 0 0 0 0 0 0 4.0019 -0.7073 -0.5584 C 0 0 0 0 0 0 2.8078 -1.3512 -0.7166 C 0 0 0 0 0 0 1.7702 -0.4946 -0.5127 O 0 0 0 0 0 0 -12.4945 6.1541 -2.0870 H 0 0 0 0 0 0 -12.2710 7.8698 -1.7666 H 0 0 0 0 0 0 -10.8906 6.8685 -2.2018 H 0 0 0 0 0 0 -12.5471 6.6396 0.3770 H 0 0 0 0 0 0 -10.9783 7.3587 0.3081 H 0 0 0 0 0 0 -12.9287 4.4892 -0.1825 H 0 0 0 0 0 0 -11.6868 3.2887 -0.1789 H 0 0 0 0 0 0 -12.9791 3.2225 1.9568 H 0 0 0 0 0 0 -11.3259 3.7033 2.3198 H 0 0 0 0 0 0 -12.6036 4.9122 2.2727 H 0 0 0 0 0 0 -9.0808 7.0265 -0.6641 H 0 0 0 0 0 0 -6.6778 6.6025 -0.7075 H 0 0 0 0 0 0 -4.7509 5.0296 -0.3484 H 0 0 0 0 0 0 -9.7452 2.9636 0.7077 H 0 0 0 0 0 0 -0.0782 0.4339 -0.2860 H 0 0 0 0 0 0 1.5439 2.6624 -0.6490 H 0 0 0 0 0 0 1.5336 2.2450 1.0535 H 0 0 0 0 0 0 4.3655 1.4531 -0.0357 H 0 0 0 0 0 0 4.9817 -1.1504 -0.6626 H 0 0 0 0 0 0 2.5287 -2.3660 -0.9618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02956134 > -13.0246 > 6.93478e-05 > 1 > ZINC02956134-2935 $$$$ ZINC02957700 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.5657 -1.9992 -2.4930 C 0 0 0 0 0 0 5.8964 -1.0608 -1.6643 O 0 0 0 0 0 0 6.6440 -0.2942 -0.7927 C 0 0 0 0 0 0 8.0566 -0.3856 -0.6925 C 0 0 0 0 0 0 8.7699 0.4340 0.2034 C 0 0 0 0 0 0 8.0861 1.3584 1.0124 C 0 0 0 0 0 0 6.6861 1.4591 0.9247 C 0 0 0 0 0 0 5.9635 0.6388 0.0311 C 0 0 0 0 0 0 4.5543 0.7668 -0.0200 N 0 0 0 0 0 0 3.7853 1.8972 -0.2559 C 0 0 0 0 0 0 2.4915 1.4418 -0.1643 C 0 0 0 0 0 0 2.5331 0.0722 0.1212 N 0 0 0 0 0 0 3.7671 -0.3158 0.1991 N 0 0 0 0 0 0 1.2138 2.2051 -0.3293 C 0 0 0 0 0 0 1.1564 3.4115 -0.5689 O 0 0 0 0 0 0 0.1247 1.4416 -0.1914 N 0 0 0 0 0 0 -1.2456 1.9187 -0.3033 C 0 0 0 0 0 0 -2.2453 0.7723 -0.0969 C 0 0 0 0 0 0 -3.6824 1.2441 -0.2088 C 0 0 0 0 0 0 -4.3713 1.6962 0.9368 C 0 0 0 0 0 0 -5.7048 2.1382 0.8309 C 0 0 0 0 0 0 -6.3536 2.1307 -0.4186 C 0 0 0 0 0 0 -5.6683 1.6817 -1.5635 C 0 0 0 0 0 0 -4.3348 1.2392 -1.4600 C 0 0 0 0 0 0 -7.9862 2.6718 -0.5467 Cl 0 0 0 0 0 0 4.3507 3.1458 -0.5221 N 0 0 0 0 0 0 7.2706 -1.5073 -3.1645 H 0 0 0 0 0 0 7.0903 -2.7511 -1.9020 H 0 0 0 0 0 0 5.8326 -2.5190 -3.1098 H 0 0 0 0 0 0 8.6220 -1.0777 -1.2969 H 0 0 0 0 0 0 9.8456 0.3533 0.2681 H 0 0 0 0 0 0 8.6324 1.9881 1.7000 H 0 0 0 0 0 0 6.1567 2.1662 1.5474 H 0 0 0 0 0 0 0.3122 0.4671 0.0023 H 0 0 0 0 0 0 -1.4140 2.7045 0.4354 H 0 0 0 0 0 0 -1.3891 2.3726 -1.2857 H 0 0 0 0 0 0 -2.0731 -0.0152 -0.8323 H 0 0 0 0 0 0 -2.0979 0.3152 0.8827 H 0 0 0 0 0 0 -3.8818 1.7083 1.9001 H 0 0 0 0 0 0 -6.2324 2.4846 1.7074 H 0 0 0 0 0 0 -6.1678 1.6783 -2.5211 H 0 0 0 0 0 0 -3.8169 0.8988 -2.3453 H 0 0 0 0 0 0 3.7571 3.9435 -0.7203 H 0 0 0 0 0 0 5.3381 3.3189 -0.6429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02957700 > 50.6699 > 0.000146086 > 1 > ZINC02957700-2936 $$$$ ZINC02957713 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.3413 -3.5681 -1.3730 C 0 0 0 0 0 0 -11.6348 -3.5515 -0.8209 C 0 0 0 0 0 0 -11.8226 -3.8961 0.5306 C 0 0 0 0 0 0 -10.7233 -4.2500 1.3377 C 0 0 0 0 0 0 -9.4135 -4.2492 0.7942 C 0 0 0 0 0 0 -9.2394 -3.9213 -0.5710 C 0 0 0 0 0 0 -8.2024 -4.6463 1.6424 C 0 0 0 0 0 0 -6.9542 -3.9275 1.3881 N 0 0 0 0 0 0 -6.7759 -2.6091 1.2294 C 0 0 0 0 0 0 -7.6701 -1.7778 1.3833 O 0 0 0 0 0 0 -5.3691 -2.2554 0.8578 C 0 0 0 0 0 0 -4.8249 -1.0139 0.6292 C 0 0 0 0 0 0 -3.4972 -1.2814 0.3208 N 0 0 0 0 0 0 -3.2505 -2.6143 0.3809 N 0 0 0 0 0 0 -4.3582 -3.2086 0.6921 N 0 0 0 0 0 0 -2.4491 -0.3906 -0.0182 C 0 0 0 0 0 0 -2.6651 0.6347 -0.9646 C 0 0 0 0 0 0 -1.6238 1.5202 -1.3029 C 0 0 0 0 0 0 -0.3586 1.3895 -0.7003 C 0 0 0 0 0 0 -0.1266 0.3433 0.2307 C 0 0 0 0 0 0 -1.1742 -0.5324 0.5736 C 0 0 0 0 0 0 1.1057 0.1689 0.8182 O 0 0 0 0 0 0 2.1706 0.8530 0.1666 C 0 0 0 0 0 0 1.7406 2.2953 -0.1431 C 0 0 0 0 0 0 0.6343 2.2796 -1.0387 O 0 0 0 0 0 0 -5.3429 0.2817 0.6760 N 0 0 0 0 0 0 -11.0253 -4.6978 2.9801 Cl 0 0 0 0 0 0 -10.1925 -3.3079 -2.4113 H 0 0 0 0 0 0 -12.4823 -3.2789 -1.4328 H 0 0 0 0 0 0 -12.8164 -3.8927 0.9533 H 0 0 0 0 0 0 -8.2529 -3.9316 -1.0105 H 0 0 0 0 0 0 -8.0255 -5.7129 1.5038 H 0 0 0 0 0 0 -8.4204 -4.5061 2.7006 H 0 0 0 0 0 0 -6.1109 -4.4673 1.2480 H 0 0 0 0 0 0 -3.6320 0.7393 -1.4360 H 0 0 0 0 0 0 -1.7954 2.3070 -2.0226 H 0 0 0 0 0 0 -0.9925 -1.3163 1.2939 H 0 0 0 0 0 0 3.0445 0.8481 0.8182 H 0 0 0 0 0 0 2.4458 0.3253 -0.7478 H 0 0 0 0 0 0 1.4697 2.8245 0.7717 H 0 0 0 0 0 0 2.5606 2.8459 -0.6044 H 0 0 0 0 0 0 -4.8045 1.1306 0.5817 H 0 0 0 0 0 0 -6.3128 0.4289 0.9350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02957713 > 43.8361 > 7.9279e-05 > 1 > ZINC02957713-2937 $$$$ ZINC02957715 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.5410 -3.9701 -0.8586 C 0 0 0 0 0 0 -10.0374 -5.0572 -1.6047 C 0 0 0 0 0 0 -10.7565 -6.0834 -0.9632 C 0 0 0 0 0 0 -10.9815 -6.0209 0.4250 C 0 0 0 0 0 0 -10.4859 -4.9344 1.1728 C 0 0 0 0 0 0 -9.7588 -3.9060 0.5362 C 0 0 0 0 0 0 -9.2301 -2.7360 1.3496 C 0 0 0 0 0 0 -7.8768 -2.3705 0.9698 N 0 0 0 0 0 0 -7.2432 -1.2624 1.3637 C 0 0 0 0 0 0 -7.7589 -0.4293 2.1096 O 0 0 0 0 0 0 -5.8573 -1.1460 0.8082 C 0 0 0 0 0 0 -4.9261 -0.1563 1.0163 C 0 0 0 0 0 0 -3.8337 -0.5595 0.2585 N 0 0 0 0 0 0 -4.0874 -1.7416 -0.3569 N 0 0 0 0 0 0 -5.2920 -2.0998 -0.0449 N 0 0 0 0 0 0 -2.5785 0.0704 0.0730 C 0 0 0 0 0 0 -2.5110 1.4515 -0.2127 C 0 0 0 0 0 0 -1.2638 2.0784 -0.3979 C 0 0 0 0 0 0 -0.0742 1.3326 -0.3006 C 0 0 0 0 0 0 -0.1365 -0.0619 -0.0418 C 0 0 0 0 0 0 -1.3854 -0.6816 0.1534 C 0 0 0 0 0 0 1.0051 -0.8271 0.0324 O 0 0 0 0 0 0 2.1642 -0.2098 -0.5167 C 0 0 0 0 0 0 2.2599 1.2396 -0.0152 C 0 0 0 0 0 0 1.1299 1.9759 -0.4704 O 0 0 0 0 0 0 -4.9229 1.0106 1.7830 N 0 0 0 0 0 0 -11.3638 -7.4137 -1.8773 Cl 0 0 0 0 0 0 -8.9988 -3.1844 -1.3653 H 0 0 0 0 0 0 -9.8697 -5.1049 -2.6707 H 0 0 0 0 0 0 -11.5356 -6.8085 0.9144 H 0 0 0 0 0 0 -10.6661 -4.8975 2.2377 H 0 0 0 0 0 0 -9.2452 -2.9759 2.4141 H 0 0 0 0 0 0 -9.8975 -1.8838 1.2073 H 0 0 0 0 0 0 -7.3475 -2.9893 0.3714 H 0 0 0 0 0 0 -3.4196 2.0309 -0.2946 H 0 0 0 0 0 0 -1.2165 3.1363 -0.6102 H 0 0 0 0 0 0 -1.4222 -1.7402 0.3641 H 0 0 0 0 0 0 3.0441 -0.7766 -0.2122 H 0 0 0 0 0 0 2.1202 -0.2412 -1.6064 H 0 0 0 0 0 0 2.3086 1.2708 1.0742 H 0 0 0 0 0 0 3.1659 1.7137 -0.3930 H 0 0 0 0 0 0 -4.1244 1.6127 1.9230 H 0 0 0 0 0 0 -5.7330 1.2559 2.3416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02957715 > 42.2947 > 0.000110433 > 1 > ZINC02957715-2938 $$$$ ZINC02957719 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -11.5336 -4.7237 1.9799 C 0 0 0 0 0 0 -12.8701 -5.0236 2.3094 C 0 0 0 0 0 0 -13.9212 -4.5269 1.5154 C 0 0 0 0 0 0 -13.6360 -3.7288 0.3912 C 0 0 0 0 0 0 -12.3003 -3.4275 0.0596 C 0 0 0 0 0 0 -11.2445 -3.9253 0.8528 C 0 0 0 0 0 0 -9.8064 -3.5979 0.4996 C 0 0 0 0 0 0 -9.3264 -2.3080 1.1794 C 0 0 0 0 0 0 -7.9453 -2.0149 0.8258 N 0 0 0 0 0 0 -7.2525 -0.9586 1.2644 C 0 0 0 0 0 0 -7.7305 -0.1170 2.0252 O 0 0 0 0 0 0 -5.8517 -0.9116 0.7360 C 0 0 0 0 0 0 -4.8727 0.0241 0.9729 C 0 0 0 0 0 0 -3.7888 -0.4302 0.2323 N 0 0 0 0 0 0 -4.0933 -1.5913 -0.4002 N 0 0 0 0 0 0 -5.3214 -1.8872 -0.1154 N 0 0 0 0 0 0 -2.4981 0.1329 0.0779 C 0 0 0 0 0 0 -2.3509 1.5112 -0.1908 C 0 0 0 0 0 0 -1.0683 2.0718 -0.3451 C 0 0 0 0 0 0 0.0773 1.2618 -0.2337 C 0 0 0 0 0 0 -0.0649 -0.1298 0.0080 C 0 0 0 0 0 0 -1.3489 -0.6832 0.1724 C 0 0 0 0 0 0 1.0322 -0.9563 0.0952 O 0 0 0 0 0 0 2.2336 -0.3965 -0.4240 C 0 0 0 0 0 0 2.3969 1.0403 0.0957 C 0 0 0 0 0 0 1.3174 1.8410 -0.3732 O 0 0 0 0 0 0 -4.8222 1.1813 1.7523 N 0 0 0 0 0 0 -15.5568 -4.8951 1.9198 Cl 0 0 0 0 0 0 -10.7344 -5.1080 2.5974 H 0 0 0 0 0 0 -13.0918 -5.6344 3.1722 H 0 0 0 0 0 0 -14.4443 -3.3478 -0.2155 H 0 0 0 0 0 0 -12.0924 -2.8121 -0.8040 H 0 0 0 0 0 0 -9.7199 -3.5078 -0.5843 H 0 0 0 0 0 0 -9.1711 -4.4362 0.7898 H 0 0 0 0 0 0 -9.4081 -2.4000 2.2640 H 0 0 0 0 0 0 -9.9588 -1.4683 0.8851 H 0 0 0 0 0 0 -7.4360 -2.6309 0.2067 H 0 0 0 0 0 0 -3.2252 2.1396 -0.2832 H 0 0 0 0 0 0 -0.9602 3.1278 -0.5444 H 0 0 0 0 0 0 -1.4467 -1.7404 0.3705 H 0 0 0 0 0 0 3.0755 -1.0130 -0.1088 H 0 0 0 0 0 0 2.2099 -0.4143 -1.5146 H 0 0 0 0 0 0 2.4251 1.0577 1.1862 H 0 0 0 0 0 0 3.3344 1.4688 -0.2589 H 0 0 0 0 0 0 -3.9959 1.7380 1.9170 H 0 0 0 0 0 0 -5.6293 1.4607 2.2995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02957719 > 49.4506 > 7.84922e-05 > 1 > ZINC02957719-2939 $$$$ ZINC02958649 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.7000 12.4716 0.7462 C 0 0 0 0 0 0 -5.3524 11.0271 1.1258 C 0 0 0 0 0 0 -6.0794 9.9958 0.2497 C 0 0 0 0 0 0 -5.7345 8.5504 0.6261 C 0 0 0 0 0 0 -6.4522 7.6802 -0.2368 O 0 0 0 0 0 0 -6.3070 6.3212 -0.0670 C 0 0 0 0 0 0 -7.0651 5.4902 -0.9155 C 0 0 0 0 0 0 -6.9815 4.0879 -0.8162 C 0 0 0 0 0 0 -6.1282 3.4938 0.1352 C 0 0 0 0 0 0 -5.3705 4.3187 0.9942 C 0 0 0 0 0 0 -5.4569 5.7216 0.8955 C 0 0 0 0 0 0 -6.0303 2.0392 0.2198 C 0 0 0 0 0 0 -7.1047 1.2432 0.2659 N 0 0 0 0 0 0 -6.6209 -0.0464 0.3530 N 0 0 0 0 0 0 -5.2949 0.0792 0.3403 C 0 0 0 0 0 0 -4.8699 1.3498 0.2498 N 0 0 0 0 0 0 -3.5587 1.8161 0.1850 N 0 0 0 0 0 0 -2.4717 0.9511 0.2164 C 0 0 0 0 0 0 -2.6040 -0.3915 0.2881 C 0 0 0 0 0 0 -4.1511 -1.2509 0.4121 S 0 0 0 0 0 0 -1.1460 1.5749 0.0563 C 0 0 0 0 0 0 -0.1792 1.0016 -0.7971 C 0 0 0 0 0 0 1.0874 1.6029 -0.9376 C 0 0 0 0 0 0 1.4111 2.7814 -0.2254 C 0 0 0 0 0 0 0.4383 3.3451 0.6332 C 0 0 0 0 0 0 -0.8299 2.7474 0.7752 C 0 0 0 0 0 0 2.7401 3.4107 -0.3736 N 0 3 0 0 0 0 3.5527 2.8784 -1.1229 O 0 0 0 0 0 0 2.9672 4.4375 0.2585 O 0 5 0 0 0 0 -5.4249 12.6865 -0.2869 H 0 0 0 0 0 0 -6.7681 12.6631 0.8549 H 0 0 0 0 0 0 -5.1705 13.1802 1.3838 H 0 0 0 0 0 0 -5.6054 10.8605 2.1738 H 0 0 0 0 0 0 -4.2742 10.8835 1.0425 H 0 0 0 0 0 0 -5.8276 10.1619 -0.7985 H 0 0 0 0 0 0 -7.1576 10.1386 0.3330 H 0 0 0 0 0 0 -6.0094 8.3632 1.6654 H 0 0 0 0 0 0 -4.6609 8.3869 0.5194 H 0 0 0 0 0 0 -7.7214 5.9365 -1.6487 H 0 0 0 0 0 0 -7.5741 3.4651 -1.4718 H 0 0 0 0 0 0 -4.7323 3.8762 1.7454 H 0 0 0 0 0 0 -4.8658 6.3172 1.5742 H 0 0 0 0 0 0 -3.4361 2.8038 0.0120 H 0 0 0 0 0 0 -1.7344 -1.0326 0.2836 H 0 0 0 0 0 0 -0.4053 0.1057 -1.3578 H 0 0 0 0 0 0 1.8155 1.1548 -1.5989 H 0 0 0 0 0 0 0.6682 4.2407 1.1927 H 0 0 0 0 0 0 -1.5491 3.1863 1.4514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02958649 > 39.3714 > 7.7769e-05 > 1 > ZINC02958649-2940 $$$$ ZINC02959583 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.9855 -9.3375 0.9883 C 0 0 0 0 0 0 8.5825 -8.8899 -0.4244 C 0 0 0 0 0 0 8.1557 -10.0803 -1.2879 C 0 0 0 0 0 0 7.4685 -8.0102 -0.3648 O 0 0 0 0 0 0 7.7903 -6.6649 -0.0460 C 0 0 0 0 0 0 6.4912 -5.8518 -0.0516 C 0 0 0 0 0 0 6.7225 -4.3704 0.2788 C 0 0 0 0 0 0 5.4684 -3.6290 0.2660 N 0 0 0 0 0 0 5.3723 -2.3257 0.5507 C 0 0 0 0 0 0 6.3447 -1.6239 0.8176 O 0 0 0 0 0 0 3.9967 -1.7348 0.4441 C 0 0 0 0 0 0 2.8452 -2.4923 0.7705 C 0 0 0 0 0 0 1.5623 -1.9142 0.6800 C 0 0 0 0 0 0 1.4246 -0.5709 0.2733 C 0 0 0 0 0 0 2.5660 0.1873 -0.0333 C 0 0 0 0 0 0 3.8498 -0.3855 0.0532 C 0 0 0 0 0 0 2.3978 1.5309 -0.4258 N 0 0 0 0 0 0 3.2198 2.0767 -0.6396 H 0 0 0 0 0 0 1.2035 2.1630 -0.5368 C 0 0 0 0 0 0 1.1960 3.7526 -1.0163 S 0 0 0 0 0 0 -0.0030 1.3995 -0.2272 N 0 0 0 0 0 0 0.1319 0.0971 0.1569 C 0 0 0 0 0 0 -1.0127 -0.5389 0.4218 N 0 0 0 0 0 0 -1.9633 0.4317 0.1925 C 0 0 0 0 0 0 -1.3756 1.6636 -0.2166 C 0 0 0 0 0 0 -2.1803 2.7880 -0.5023 C 0 0 0 0 0 0 -3.5806 2.6902 -0.3813 C 0 0 0 0 0 0 -4.1726 1.4766 0.0224 C 0 0 0 0 0 0 -3.3670 0.3549 0.3072 C 0 0 0 0 0 0 9.7908 -10.0714 0.9497 H 0 0 0 0 0 0 9.3390 -8.5038 1.5938 H 0 0 0 0 0 0 8.1440 -9.7945 1.5097 H 0 0 0 0 0 0 9.4266 -8.3999 -0.9133 H 0 0 0 0 0 0 7.8696 -9.7515 -2.2872 H 0 0 0 0 0 0 8.9658 -10.8018 -1.3957 H 0 0 0 0 0 0 7.3004 -10.5974 -0.8523 H 0 0 0 0 0 0 8.4883 -6.2612 -0.7812 H 0 0 0 0 0 0 8.2653 -6.6008 0.9332 H 0 0 0 0 0 0 5.7987 -6.2883 0.6693 H 0 0 0 0 0 0 6.0209 -5.9441 -1.0314 H 0 0 0 0 0 0 7.4096 -3.9253 -0.4434 H 0 0 0 0 0 0 7.1887 -4.2720 1.2612 H 0 0 0 0 0 0 4.6254 -4.1136 0.0027 H 0 0 0 0 0 0 2.9330 -3.5162 1.1049 H 0 0 0 0 0 0 0.6846 -2.4946 0.9283 H 0 0 0 0 0 0 4.7298 0.2000 -0.1765 H 0 0 0 0 0 0 -1.7328 3.7207 -0.8120 H 0 0 0 0 0 0 -4.2028 3.5487 -0.5987 H 0 0 0 0 0 0 -5.2481 1.4062 0.1141 H 0 0 0 0 0 0 -3.8152 -0.5764 0.6169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02959583 > -11.7047 > 0.000114217 > 1 > ZINC02959583-2941 $$$$ ZINC02959856 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.1890 1.9836 1.9215 C 0 0 0 0 0 0 1.5380 0.8050 1.0330 C 0 0 0 0 0 0 1.9807 -0.4015 1.6145 C 0 0 0 0 0 0 2.3057 -1.5021 0.8011 C 0 0 0 0 0 0 2.1823 -1.4004 -0.5962 C 0 0 0 0 0 0 1.7398 -0.1983 -1.1808 C 0 0 0 0 0 0 1.4216 0.9202 -0.3711 C 0 0 0 0 0 0 0.9919 2.1288 -0.8738 O 0 0 0 0 0 0 1.1476 2.3755 -2.2720 C 0 0 0 0 0 0 1.0640 3.8813 -2.5329 C 0 0 0 0 0 0 0.9938 4.3189 -3.6791 O 0 0 0 0 0 0 1.0987 4.6766 -1.4595 N 0 0 0 0 0 0 1.2340 6.0782 -1.5862 N 0 0 0 0 0 0 2.2012 6.8518 -1.0393 C 0 0 0 0 0 0 2.1256 8.5009 -1.2245 S 0 0 0 0 0 0 3.1265 6.0762 -0.4086 N 0 0 0 0 0 0 4.2919 6.3461 0.3699 C 0 0 0 0 0 0 5.0767 5.2234 0.7896 C 0 0 0 0 0 0 6.2338 5.4860 1.5636 C 0 0 0 0 0 0 6.5721 6.8044 1.9028 C 0 0 0 0 0 0 5.7370 7.8342 1.4590 C 0 0 0 0 0 0 4.6370 7.6033 0.7272 N 0 0 0 0 0 0 4.7332 3.7951 0.4551 C 0 0 0 0 0 0 3.7538 3.4612 -0.2168 O 0 0 0 0 0 0 5.5903 2.8977 0.9736 O 0 0 0 0 0 0 5.3675 1.5137 0.7528 C 0 0 0 0 0 0 0.1685 2.3135 1.7252 H 0 0 0 0 0 0 1.2632 1.7261 2.9781 H 0 0 0 0 0 0 1.8635 2.8168 1.7261 H 0 0 0 0 0 0 2.0694 -0.4905 2.6877 H 0 0 0 0 0 0 2.6404 -2.4268 1.2493 H 0 0 0 0 0 0 2.4211 -2.2481 -1.2221 H 0 0 0 0 0 0 1.6445 -0.1627 -2.2553 H 0 0 0 0 0 0 2.1232 2.0420 -2.6287 H 0 0 0 0 0 0 0.3732 1.8586 -2.8399 H 0 0 0 0 0 0 1.1266 4.3392 -0.5073 H 0 0 0 0 0 0 0.5383 6.4668 -2.2110 H 0 0 0 0 0 0 2.9941 5.0858 -0.5601 H 0 0 0 0 0 0 6.8783 4.6922 1.9116 H 0 0 0 0 0 0 7.4503 7.0246 2.4916 H 0 0 0 0 0 0 5.9531 8.8650 1.6983 H 0 0 0 0 0 0 4.4168 1.2005 1.1853 H 0 0 0 0 0 0 5.3551 1.2848 -0.3137 H 0 0 0 0 0 0 6.1614 0.9295 1.2176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02959856 > -35.1123 > 0.000107956 > 1 > ZINC02959856-2942 $$$$ ZINC02959858 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -7.3054 3.6589 -2.1544 C 0 0 0 0 0 0 -6.1892 2.6220 -1.9570 C 0 0 1 0 0 0 -6.4719 1.7033 -2.4698 H 0 0 0 0 0 0 -4.8608 3.0780 -2.5808 C 0 0 0 0 0 0 -4.8130 3.5434 -3.7186 O 0 0 0 0 0 0 -3.7720 2.9333 -1.8229 N 0 0 0 0 0 0 -2.5038 3.3576 -2.2828 N 0 0 0 0 0 0 -1.2938 2.9755 -1.8110 C 0 0 0 0 0 0 0.0758 3.7537 -2.3379 S 0 0 0 0 0 0 -1.4370 1.9559 -0.9212 N 0 0 0 0 0 0 -0.5576 1.2928 -0.0162 C 0 0 0 0 0 0 -1.1603 0.5063 1.0177 C 0 0 0 0 0 0 -0.2968 -0.1605 1.9205 C 0 0 0 0 0 0 1.0944 -0.0440 1.7812 C 0 0 0 0 0 0 1.5898 0.7406 0.7344 C 0 0 0 0 0 0 0.7865 1.3775 -0.1308 N 0 0 0 0 0 0 -2.6501 0.3626 1.1900 C 0 0 0 0 0 0 -3.4806 0.7962 0.3859 O 0 0 0 0 0 0 -3.0042 -0.2824 2.3156 O 0 0 0 0 0 0 -4.3811 -0.4651 2.6075 C 0 0 0 0 0 0 -5.9890 2.4282 -0.5543 O 0 0 0 0 0 0 -6.7358 1.4547 0.0652 C 0 0 0 0 0 0 -6.7721 0.1261 -0.4157 C 0 0 0 0 0 0 -7.5174 -0.8553 0.2625 C 0 0 0 0 0 0 -8.2212 -0.5161 1.4316 C 0 0 0 0 0 0 -8.1733 0.8012 1.9264 C 0 0 0 0 0 0 -7.4244 1.7969 1.2501 C 0 0 0 0 0 0 -7.3202 3.1038 1.6775 O 0 0 0 0 0 0 -8.0406 3.4945 2.8364 C 0 0 0 0 0 0 -7.4864 3.8489 -3.2130 H 0 0 0 0 0 0 -8.2405 3.3131 -1.7145 H 0 0 0 0 0 0 -7.0474 4.6078 -1.6833 H 0 0 0 0 0 0 -3.8084 2.6555 -0.8499 H 0 0 0 0 0 0 -2.5987 4.0501 -3.0179 H 0 0 0 0 0 0 -2.3861 1.6270 -0.8280 H 0 0 0 0 0 0 -0.6786 -0.7707 2.7258 H 0 0 0 0 0 0 1.7698 -0.5448 2.4589 H 0 0 0 0 0 0 2.6530 0.8578 0.5854 H 0 0 0 0 0 0 -4.8945 0.4946 2.6837 H 0 0 0 0 0 0 -4.8679 -1.0568 1.8311 H 0 0 0 0 0 0 -4.4950 -0.9886 3.5565 H 0 0 0 0 0 0 -6.2139 -0.1554 -1.2958 H 0 0 0 0 0 0 -7.5449 -1.8684 -0.1126 H 0 0 0 0 0 0 -8.7965 -1.2678 1.9529 H 0 0 0 0 0 0 -8.7208 1.0229 2.8293 H 0 0 0 0 0 0 -7.8692 4.5542 3.0250 H 0 0 0 0 0 0 -9.1143 3.3530 2.7054 H 0 0 0 0 0 0 -7.7067 2.9451 3.7175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02959858 > 2_S_21_4_1_3 > -28.4771 > 0.000128061 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC02959858-2943 $$$$ ZINC02960229 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.6866 11.3388 0.9728 C 0 0 0 0 0 0 -8.3401 10.1271 0.8839 S 0 0 0 0 0 0 -6.8923 10.8563 1.5916 C 0 0 0 0 0 0 -6.9755 12.0014 2.4102 C 0 0 0 0 0 0 -5.8065 12.5487 2.9715 C 0 0 0 0 0 0 -4.5545 11.9574 2.7154 C 0 0 0 0 0 0 -4.4566 10.8180 1.8882 C 0 0 0 0 0 0 -5.6389 10.2652 1.3370 C 0 0 0 0 0 0 -3.1614 10.2625 1.6928 N 0 0 0 0 0 0 -2.7262 9.4615 0.7050 C 0 0 0 0 0 0 -3.4090 9.0991 -0.2493 O 0 0 0 0 0 0 -1.2637 9.0159 0.7933 C 0 0 0 0 0 0 -1.0624 7.5539 0.3482 C 0 0 0 0 0 0 0.4096 7.1081 0.4169 C 0 0 0 0 0 0 0.6046 5.6549 0.0223 C 0 0 0 0 0 0 0.9115 4.8030 0.9511 N 0 0 0 0 0 0 1.0777 3.4362 0.6502 C 0 0 0 0 0 0 1.1014 2.5209 1.7248 C 0 0 0 0 0 0 1.2586 1.1387 1.4926 C 0 0 0 0 0 0 1.3965 0.6482 0.1788 C 0 0 0 0 0 0 1.3843 1.5454 -0.9066 C 0 0 0 0 0 0 1.2362 2.9232 -0.6633 C 0 0 0 0 0 0 1.2203 4.0620 -2.0301 S 0 0 0 0 0 0 2.5960 4.5068 -2.2974 O 0 0 0 0 0 0 0.3764 3.5312 -3.1108 O 0 0 0 0 0 0 0.3947 5.3715 -1.3288 N 0 0 0 0 0 0 -10.5629 10.9583 0.4479 H 0 0 0 0 0 0 -9.9677 11.5295 2.0083 H 0 0 0 0 0 0 -9.3880 12.2776 0.5059 H 0 0 0 0 0 0 -7.9261 12.4638 2.6241 H 0 0 0 0 0 0 -5.8716 13.4232 3.6022 H 0 0 0 0 0 0 -3.6702 12.3940 3.1565 H 0 0 0 0 0 0 -5.6095 9.3802 0.7188 H 0 0 0 0 0 0 -2.4628 10.5428 2.3612 H 0 0 0 0 0 0 -0.8996 9.1411 1.8136 H 0 0 0 0 0 0 -0.6742 9.6816 0.1621 H 0 0 0 0 0 0 -1.4369 7.4282 -0.6695 H 0 0 0 0 0 0 -1.6715 6.8998 0.9751 H 0 0 0 0 0 0 0.7908 7.2573 1.4288 H 0 0 0 0 0 0 1.0243 7.7347 -0.2304 H 0 0 0 0 0 0 0.9929 2.8799 2.7384 H 0 0 0 0 0 0 1.2703 0.4525 2.3275 H 0 0 0 0 0 0 1.5127 -0.4120 0.0041 H 0 0 0 0 0 0 1.4889 1.1925 -1.9224 H 0 0 0 0 0 0 0.3084 6.1727 -1.9466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC02960229 > -0.631786 > 0.000132962 > 1 > ZINC02960229-2944 $$$$ ZINC02960293 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6930 6.4542 0.5394 C 0 0 0 0 0 0 -1.5183 7.3692 0.9672 C 0 0 0 0 0 0 -1.1412 7.0791 2.4417 C 0 0 0 0 0 0 -0.2857 7.1308 0.0357 C 0 0 0 0 0 0 0.2952 5.7178 -0.0188 C 0 0 0 0 0 0 -0.1355 4.9136 -0.9418 N 0 0 0 0 0 0 0.3419 3.5912 -1.0316 C 0 0 0 0 0 0 -0.3799 2.6817 -1.8343 C 0 0 0 0 0 0 0.0402 1.3415 -1.9628 C 0 0 0 0 0 0 1.1927 0.8886 -1.2901 C 0 0 0 0 0 0 1.9316 1.7825 -0.4912 C 0 0 0 0 0 0 1.5089 3.1196 -0.3773 C 0 0 0 0 0 0 2.4371 4.2537 0.6306 S 0 0 0 0 0 0 2.7927 3.6116 1.9047 O 0 0 0 0 0 0 3.4636 4.9025 -0.1982 O 0 0 0 0 0 0 1.2461 5.4193 0.9611 N 0 0 0 0 0 0 -1.8972 8.8736 0.7805 C 0 0 0 0 0 0 -3.0927 9.4649 1.5477 C 0 0 0 0 0 0 -3.7753 8.8251 2.3469 O 0 0 0 0 0 0 -3.2871 10.7516 1.2372 O 0 0 0 0 0 0 -4.3518 11.4569 1.8536 C 0 0 0 0 0 0 -4.4143 12.9029 1.4007 C 0 0 0 0 0 0 -4.6641 13.9272 2.3381 C 0 0 0 0 0 0 -4.7376 15.2698 1.9165 C 0 0 0 0 0 0 -4.5665 15.5909 0.5555 C 0 0 0 0 0 0 -4.3247 14.5702 -0.3839 C 0 0 0 0 0 0 -4.2521 13.2289 0.0373 C 0 0 0 0 0 0 -4.1195 14.9625 -2.0506 Cl 0 0 0 0 0 0 -2.4429 5.3973 0.6362 H 0 0 0 0 0 0 -3.5836 6.6075 1.1480 H 0 0 0 0 0 0 -2.9752 6.6273 -0.4997 H 0 0 0 0 0 0 -0.3080 7.6995 2.7729 H 0 0 0 0 0 0 -1.9701 7.2620 3.1248 H 0 0 0 0 0 0 -0.8607 6.0366 2.5935 H 0 0 0 0 0 0 0.5167 7.8169 0.3101 H 0 0 0 0 0 0 -0.5530 7.4144 -0.9842 H 0 0 0 0 0 0 -1.2682 3.0121 -2.3539 H 0 0 0 0 0 0 -0.5272 0.6584 -2.5789 H 0 0 0 0 0 0 1.5096 -0.1400 -1.3879 H 0 0 0 0 0 0 2.8188 1.4581 0.0332 H 0 0 0 0 0 0 1.5912 6.2062 1.5013 H 0 0 0 0 0 0 -1.0351 9.4909 1.0338 H 0 0 0 0 0 0 -2.0916 9.0595 -0.2761 H 0 0 0 0 0 0 -5.3004 10.9737 1.6148 H 0 0 0 0 0 0 -4.2333 11.4211 2.9378 H 0 0 0 0 0 0 -4.7982 13.6866 3.3833 H 0 0 0 0 0 0 -4.9258 16.0538 2.6358 H 0 0 0 0 0 0 -4.6222 16.6192 0.2290 H 0 0 0 0 0 0 -4.0682 12.4504 -0.6888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC02960293 > 15.462 > 0.000124025 > 1 > ZINC02960293-2945 $$$$ ZINC02960567 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6859 -0.3050 2.9616 C 0 0 0 0 0 0 -0.5484 -1.6600 2.2989 C 0 0 0 0 0 0 0.1857 -2.6858 2.9261 C 0 0 0 0 0 0 0.3106 -3.9453 2.3088 C 0 0 0 0 0 0 -0.2892 -4.1942 1.0557 C 0 0 0 0 0 0 -1.0374 -3.1639 0.4365 C 0 0 0 0 0 0 -1.1621 -1.9048 1.0546 C 0 0 0 0 0 0 -0.1346 -5.4966 0.5067 N 0 0 0 0 0 0 -0.2912 -5.9095 -0.7620 C 0 0 0 0 0 0 -0.5882 -5.1765 -1.7057 O 0 0 0 0 0 0 -0.0519 -7.4040 -1.0011 C 0 0 0 0 0 0 -0.1970 -7.7378 -2.4258 N 0 0 0 0 0 0 0.8482 -7.7574 -3.2766 C 0 0 0 0 0 0 1.9969 -7.4731 -2.9321 O 0 0 0 0 0 0 0.4623 -8.1713 -4.6288 C 0 0 0 0 0 0 1.3343 -8.1773 -5.6611 C 0 0 0 0 0 0 1.1092 -8.6037 -7.0540 C 0 0 0 0 0 0 1.8114 -7.9326 -8.0787 C 0 0 0 0 0 0 1.6186 -8.2785 -9.4303 C 0 0 0 0 0 0 0.7170 -9.3019 -9.7721 C 0 0 0 0 0 0 0.0096 -9.9800 -8.7596 C 0 0 0 0 0 0 0.2042 -9.6308 -7.4095 C 0 0 0 0 0 0 -1.0941 -11.2428 -9.1724 Cl 0 0 0 0 0 0 0.5312 -9.6360 -11.0811 O 0 0 0 0 0 0 -1.2563 -8.5744 -4.6288 S 0 0 0 0 0 0 -1.3400 -8.1856 -2.9434 C 0 0 0 0 0 0 -2.3797 -8.3425 -2.3040 O 0 0 0 0 0 0 -1.5768 -0.2821 3.5895 H 0 0 0 0 0 0 0.1811 -0.0856 3.5854 H 0 0 0 0 0 0 -0.7708 0.4856 2.2153 H 0 0 0 0 0 0 0.6559 -2.5116 3.8831 H 0 0 0 0 0 0 0.8795 -4.7158 2.8079 H 0 0 0 0 0 0 -1.5328 -3.3179 -0.5103 H 0 0 0 0 0 0 -1.7353 -1.1301 0.5663 H 0 0 0 0 0 0 0.1807 -6.2017 1.1519 H 0 0 0 0 0 0 0.9432 -7.6687 -0.6399 H 0 0 0 0 0 0 -0.7547 -7.9757 -0.3925 H 0 0 0 0 0 0 2.3515 -7.8746 -5.4468 H 0 0 0 0 0 0 2.5028 -7.1385 -7.8340 H 0 0 0 0 0 0 2.1606 -7.7571 -10.2060 H 0 0 0 0 0 0 -0.3358 -10.1822 -6.6566 H 0 0 0 0 0 0 -0.1013 -10.3359 -11.1698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02960567 > -31.7321 > 7.86443e-05 > 1 > ZINC02960567-2946 $$$$ ZINC02962018 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.0542 -11.3568 -0.4042 C 0 0 0 0 0 0 1.2141 -10.0432 -1.1768 C 0 0 0 0 0 0 0.1862 -9.0107 -0.7570 C 0 0 0 0 0 0 0.4706 -8.1152 0.2938 C 0 0 0 0 0 0 -0.4851 -7.1605 0.6910 C 0 0 0 0 0 0 -1.7411 -7.0984 0.0441 C 0 0 0 0 0 0 -2.0181 -7.9911 -1.0124 C 0 0 0 0 0 0 -1.0623 -8.9464 -1.4081 C 0 0 0 0 0 0 -2.7275 -6.1337 0.3729 N 0 0 0 0 0 0 -2.9850 -5.5871 1.5763 C 0 0 0 0 0 0 -2.3959 -5.8971 2.6097 O 0 0 0 0 0 0 -4.1150 -4.5551 1.6604 C 0 0 0 0 0 0 -4.5442 -3.7573 0.0816 S 0 0 0 0 0 0 -3.0290 -2.7847 -0.2628 C 0 0 0 0 0 0 -2.1666 -2.4792 0.6694 N 0 0 0 0 0 0 -1.0542 -1.7041 0.3192 C 0 0 0 0 0 0 0.0046 -1.2783 1.2012 C 0 0 0 0 0 0 0.2283 -1.5012 2.5776 C 0 0 0 0 0 0 1.3532 -0.9740 3.2408 C 0 0 0 0 0 0 2.2898 -0.2011 2.5305 C 0 0 0 0 0 0 2.1026 0.0419 1.1571 C 0 0 0 0 0 0 0.9775 -0.4889 0.4988 C 0 0 0 0 0 0 0.5490 -0.3162 -1.2105 S 0 0 0 0 0 0 -0.8786 -1.2725 -0.9578 C 0 0 0 0 0 0 -1.8146 -1.6133 -2.0319 C 0 0 0 0 0 0 -1.6147 -1.2510 -3.1942 O 0 0 0 0 0 0 -2.8715 -2.3821 -1.6361 N 0 0 0 0 0 0 -3.7671 -2.9085 -2.6926 C 0 0 0 0 0 0 -3.1566 -4.1471 -3.3742 C 0 0 0 0 0 0 -3.2812 -5.2824 -2.5394 O 0 0 0 0 0 0 1.8008 -12.0871 -0.7164 H 0 0 0 0 0 0 1.1711 -11.1976 0.6683 H 0 0 0 0 0 0 0.0692 -11.7936 -0.5706 H 0 0 0 0 0 0 1.1240 -10.2275 -2.2480 H 0 0 0 0 0 0 2.2152 -9.6392 -1.0200 H 0 0 0 0 0 0 1.4229 -8.1553 0.8023 H 0 0 0 0 0 0 -0.2383 -6.4771 1.4909 H 0 0 0 0 0 0 -2.9732 -7.9596 -1.5158 H 0 0 0 0 0 0 -1.2922 -9.6341 -2.2089 H 0 0 0 0 0 0 -3.3185 -5.8329 -0.3943 H 0 0 0 0 0 0 -3.8483 -3.7913 2.3915 H 0 0 0 0 0 0 -5.0014 -5.0580 2.0453 H 0 0 0 0 0 0 -0.4897 -2.0987 3.1191 H 0 0 0 0 0 0 1.4970 -1.1648 4.2952 H 0 0 0 0 0 0 3.1536 0.2033 3.0405 H 0 0 0 0 0 0 2.8173 0.6318 0.6027 H 0 0 0 0 0 0 -4.7944 -3.0914 -2.3861 H 0 0 0 0 0 0 -3.8959 -2.1379 -3.4554 H 0 0 0 0 0 0 -3.6853 -4.3490 -4.3070 H 0 0 0 0 0 0 -2.1096 -3.9884 -3.6394 H 0 0 0 0 0 0 -2.8145 -5.9969 -2.9540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02962018 > -7.94194 > 9.20264e-05 > 1 > ZINC02962018-2947 $$$$ ZINC02969737 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.0738 -10.1099 -3.7748 C 0 0 0 0 0 0 -8.4274 -8.8156 -3.3192 O 0 0 0 0 0 0 -9.5556 -8.2868 -3.9957 C 0 0 0 0 0 0 -9.8795 -6.8908 -3.4316 C 0 0 0 0 0 0 -8.6908 -5.9953 -3.4547 N 0 0 0 0 0 0 -7.9809 -5.9079 -2.2854 C 0 0 0 0 0 0 -8.3219 -6.4311 -1.2200 O 0 0 0 0 0 0 -6.7146 -5.1013 -2.3110 C 0 0 0 0 0 0 -5.8778 -4.9830 -1.1804 C 0 0 0 0 0 0 -4.6993 -4.2121 -1.2535 C 0 0 0 0 0 0 -4.3548 -3.5438 -2.4536 C 0 0 0 0 0 0 -5.1892 -3.6803 -3.5845 C 0 0 0 0 0 0 -6.3621 -4.4551 -3.5017 C 0 0 0 0 0 0 -7.2130 -4.6063 -4.6082 N 0 0 0 0 0 0 -6.9635 -4.1419 -5.4696 H 0 0 0 0 0 0 -8.3509 -5.3468 -4.6326 C 0 0 0 0 0 0 -9.1811 -5.3596 -6.0822 S 0 0 0 0 0 0 -3.0970 -2.7319 -2.5591 C 0 0 0 0 0 0 -2.5021 -2.6200 -3.6281 O 0 0 0 0 0 0 -2.7236 -2.0958 -1.4436 N 0 0 0 0 0 0 -1.5580 -1.2276 -1.3557 C 0 0 0 0 0 0 -1.3318 -0.7615 0.0889 C 0 0 0 0 0 0 -0.1463 0.1454 0.2030 C 0 0 0 0 0 0 1.1174 -0.2123 0.6003 C 0 0 0 0 0 0 1.9322 0.9077 0.5711 N 0 0 0 0 0 0 2.9100 0.8952 0.8201 H 0 0 0 0 0 0 1.2252 2.0167 0.1558 C 0 0 0 0 0 0 -0.1018 1.5550 -0.0854 C 0 0 0 0 0 0 -1.0468 2.5084 -0.5316 C 0 0 0 0 0 0 -0.6863 3.8581 -0.7269 C 0 0 0 0 0 0 0.6328 4.2849 -0.4791 C 0 0 0 0 0 0 1.5954 3.3593 -0.0351 C 0 0 0 0 0 0 -8.8867 -10.8200 -3.6177 H 0 0 0 0 0 0 -7.8173 -10.0991 -4.8350 H 0 0 0 0 0 0 -7.2046 -10.4671 -3.2226 H 0 0 0 0 0 0 -10.4163 -8.9441 -3.8623 H 0 0 0 0 0 0 -9.3550 -8.2390 -5.0666 H 0 0 0 0 0 0 -10.2831 -7.0162 -2.4257 H 0 0 0 0 0 0 -10.7223 -6.4569 -3.9701 H 0 0 0 0 0 0 -6.1364 -5.4907 -0.2610 H 0 0 0 0 0 0 -4.0598 -4.1524 -0.3844 H 0 0 0 0 0 0 -4.9175 -3.1881 -4.5086 H 0 0 0 0 0 0 -3.3059 -2.2020 -0.6293 H 0 0 0 0 0 0 -1.7013 -0.3685 -2.0141 H 0 0 0 0 0 0 -0.6775 -1.7605 -1.7206 H 0 0 0 0 0 0 -1.1998 -1.6274 0.7390 H 0 0 0 0 0 0 -2.2204 -0.2435 0.4521 H 0 0 0 0 0 0 1.5017 -1.1782 0.9003 H 0 0 0 0 0 0 -2.0601 2.1929 -0.7262 H 0 0 0 0 0 0 -1.4253 4.5694 -1.0695 H 0 0 0 0 0 0 0.9042 5.3204 -0.6310 H 0 0 0 0 0 0 2.6078 3.6809 0.1550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02969737 > -11.082 > 0.000115484 > 1 > ZINC02969737-2948 $$$$ ZINC02969738 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1074 9.2119 -1.2708 C 0 0 0 0 0 0 -2.5647 7.8740 -1.1652 O 0 0 0 0 0 0 -3.5229 7.7059 -0.1296 C 0 0 0 0 0 0 -3.9642 6.2400 -0.1164 C 0 0 0 0 0 0 -2.7850 5.3895 -0.0981 N 0 0 0 0 0 0 -2.7039 4.1919 0.4866 C 0 0 0 0 0 0 -3.6522 3.6558 1.0553 O 0 0 0 0 0 0 -1.3875 3.4847 0.3425 C 0 0 0 0 0 0 -0.1699 4.2050 0.2762 C 0 0 0 0 0 0 1.0577 3.5210 0.1586 C 0 0 0 0 0 0 1.0773 2.1102 0.1181 C 0 0 0 0 0 0 -0.1262 1.3998 0.1996 C 0 0 0 0 0 0 -1.3574 2.0732 0.3149 C 0 0 0 0 0 0 -0.0651 -0.0026 0.1643 N 0 0 0 0 0 0 -0.9311 -0.5203 0.2194 H 0 0 0 0 0 0 1.0703 -0.7409 0.0651 C 0 0 0 0 0 0 0.8612 -2.3966 0.0340 S 0 0 0 0 0 0 2.2624 -0.0329 0.0018 N 0 0 0 0 0 0 2.3555 1.3335 -0.0088 C 0 0 0 0 0 0 3.4160 1.9549 -0.1184 O 0 0 0 0 0 0 3.5456 -0.7719 -0.1637 C 0 0 0 0 0 0 3.9315 -1.1676 -1.5948 C 0 0 0 0 0 0 3.1828 -0.7348 -2.7167 C 0 0 0 0 0 0 3.5595 -1.1120 -4.0199 C 0 0 0 0 0 0 4.6910 -1.9231 -4.2196 C 0 0 0 0 0 0 5.4458 -2.3536 -3.1132 C 0 0 0 0 0 0 5.0731 -1.9792 -1.8077 C 0 0 0 0 0 0 6.0396 -2.5261 -0.4831 Cl 0 0 0 0 0 0 -1.3761 9.2873 -2.0758 H 0 0 0 0 0 0 -2.9280 9.8936 -1.4987 H 0 0 0 0 0 0 -1.6261 9.5397 -0.3484 H 0 0 0 0 0 0 -4.3850 8.3555 -0.2905 H 0 0 0 0 0 0 -3.0832 7.9740 0.8328 H 0 0 0 0 0 0 -4.5447 6.0113 -1.0108 H 0 0 0 0 0 0 -4.6097 6.0503 0.7435 H 0 0 0 0 0 0 -1.9813 5.7472 -0.5926 H 0 0 0 0 0 0 -0.1638 5.2848 0.3245 H 0 0 0 0 0 0 1.9833 4.0781 0.1053 H 0 0 0 0 0 0 -2.2844 1.5199 0.3841 H 0 0 0 0 0 0 4.3854 -0.2083 0.2476 H 0 0 0 0 0 0 3.5510 -1.6675 0.4584 H 0 0 0 0 0 0 2.3102 -0.1116 -2.6005 H 0 0 0 0 0 0 2.9786 -0.7786 -4.8679 H 0 0 0 0 0 0 4.9812 -2.2141 -5.2187 H 0 0 0 0 0 0 6.3169 -2.9744 -3.2629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC02969738 > -11.5427 > 0.000103643 > 1 > ZINC02969738-2949 $$$$ ZINC02969754 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4606 0.4402 -3.6246 C 0 0 0 0 0 0 4.0624 0.3923 -2.2656 O 0 0 0 0 0 0 4.0665 -0.9250 -1.7410 C 0 0 0 0 0 0 3.6477 -0.8860 -0.2594 C 0 0 0 0 0 0 2.3639 -0.1582 -0.0656 N 0 0 0 0 0 0 2.4685 1.1576 0.3037 C 0 0 0 0 0 0 3.5315 1.7256 0.5729 O 0 0 0 0 0 0 1.1943 1.9464 0.3981 C 0 0 0 0 0 0 1.1835 3.3155 0.7418 C 0 0 0 0 0 0 -0.0397 4.0126 0.8209 C 0 0 0 0 0 0 -1.2603 3.3491 0.5463 C 0 0 0 0 0 0 -1.2420 1.9756 0.2196 C 0 0 0 0 0 0 -0.0150 1.2885 0.1445 C 0 0 0 0 0 0 0.0352 -0.0758 -0.1830 N 0 0 0 0 0 0 -0.8353 -0.5588 -0.3532 H 0 0 0 0 0 0 1.1665 -0.8176 -0.3000 C 0 0 0 0 0 0 0.9465 -2.4230 -0.7059 S 0 0 0 0 0 0 -2.5745 4.0671 0.6402 C 0 0 0 0 0 0 -3.6006 3.4734 0.9615 O 0 0 0 0 0 0 -2.5567 5.3559 0.2846 N 0 0 0 0 0 0 -3.7379 6.2089 0.2728 C 0 0 0 0 0 0 -3.3803 7.6411 -0.1487 C 0 0 0 0 0 0 -4.5960 8.5467 -0.1687 C 0 0 0 0 0 0 -5.3619 8.6795 -1.3462 C 0 0 0 0 0 0 -6.4940 9.5172 -1.3626 C 0 0 0 0 0 0 -6.8649 10.2242 -0.2026 C 0 0 0 0 0 0 -6.1034 10.0928 0.9746 C 0 0 0 0 0 0 -4.9710 9.2555 0.9923 C 0 0 0 0 0 0 4.4398 1.4718 -3.9758 H 0 0 0 0 0 0 5.4759 0.0624 -3.7525 H 0 0 0 0 0 0 3.7875 -0.1430 -4.2545 H 0 0 0 0 0 0 5.0628 -1.3615 -1.8277 H 0 0 0 0 0 0 3.3920 -1.5551 -2.3217 H 0 0 0 0 0 0 4.4643 -0.4429 0.3127 H 0 0 0 0 0 0 3.6022 -1.8985 0.1425 H 0 0 0 0 0 0 2.1130 3.8276 0.9510 H 0 0 0 0 0 0 -0.0289 5.0546 1.1070 H 0 0 0 0 0 0 -2.1744 1.4613 0.0293 H 0 0 0 0 0 0 -1.6780 5.7428 -0.0189 H 0 0 0 0 0 0 -4.4788 5.7894 -0.4106 H 0 0 0 0 0 0 -4.1921 6.2118 1.2657 H 0 0 0 0 0 0 -2.6391 8.0621 0.5322 H 0 0 0 0 0 0 -2.9246 7.6415 -1.1399 H 0 0 0 0 0 0 -5.0874 8.1390 -2.2408 H 0 0 0 0 0 0 -7.0794 9.6167 -2.2653 H 0 0 0 0 0 0 -7.7340 10.8661 -0.2154 H 0 0 0 0 0 0 -6.3890 10.6339 1.8651 H 0 0 0 0 0 0 -4.3951 9.1592 1.9016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02969754 > -9.45691 > 6.53799e-05 > 1 > ZINC02969754-2950 $$$$ ZINC02969760 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 12.7781 -7.0656 -2.9126 C 0 0 0 0 0 0 12.4358 -5.7044 -3.1068 O 0 0 0 0 0 0 13.5721 -4.8731 -3.2743 C 0 0 0 0 0 0 13.1120 -3.4201 -3.4961 C 0 0 0 0 0 0 12.1832 -2.9643 -2.4260 N 0 0 0 0 0 0 10.8458 -3.0517 -2.7131 C 0 0 0 0 0 0 10.3868 -3.3781 -3.8121 O 0 0 0 0 0 0 9.8845 -2.7053 -1.6127 C 0 0 0 0 0 0 8.4865 -2.8059 -1.7789 C 0 0 0 0 0 0 7.6241 -2.4674 -0.7158 C 0 0 0 0 0 0 8.1525 -2.0141 0.5176 C 0 0 0 0 0 0 9.5526 -1.9307 0.6804 C 0 0 0 0 0 0 10.4049 -2.2742 -0.3867 C 0 0 0 0 0 0 11.8007 -2.1979 -0.2558 N 0 0 0 0 0 0 12.1818 -1.8868 0.6263 H 0 0 0 0 0 0 12.7021 -2.5259 -1.2169 C 0 0 0 0 0 0 14.3096 -2.3436 -0.8006 S 0 0 0 0 0 0 7.2540 -1.6650 1.6680 C 0 0 0 0 0 0 7.6293 -1.7964 2.8305 O 0 0 0 0 0 0 6.0684 -1.1445 1.3397 N 0 0 0 0 0 0 5.0732 -0.7108 2.3056 C 0 0 0 0 0 0 3.7365 -0.4468 1.6389 C 0 0 0 0 0 0 3.1312 -1.4526 0.8386 C 0 0 0 0 0 0 1.8886 -1.2222 0.2049 C 0 0 0 0 0 0 1.2793 0.0277 0.3955 C 0 0 0 0 0 0 1.8619 1.0058 1.1741 C 0 0 0 0 0 0 3.0945 0.8030 1.8147 C 0 0 0 0 0 0 1.0685 2.1063 1.1907 O 0 0 0 0 0 0 -0.0446 1.7891 0.3945 C 0 0 0 0 0 0 0.1015 0.4827 -0.1010 O 0 0 0 0 0 0 13.3246 -7.4619 -3.7694 H 0 0 0 0 0 0 13.3873 -7.1959 -2.0171 H 0 0 0 0 0 0 11.8707 -7.6570 -2.7906 H 0 0 0 0 0 0 14.1587 -5.2061 -4.1320 H 0 0 0 0 0 0 14.2176 -4.9495 -2.3986 H 0 0 0 0 0 0 12.6635 -3.3537 -4.4885 H 0 0 0 0 0 0 13.9780 -2.7638 -3.5857 H 0 0 0 0 0 0 8.0773 -3.1504 -2.7191 H 0 0 0 0 0 0 6.5577 -2.5719 -0.8566 H 0 0 0 0 0 0 9.9602 -1.6044 1.6277 H 0 0 0 0 0 0 5.8590 -1.0108 0.3638 H 0 0 0 0 0 0 5.4334 0.1853 2.8141 H 0 0 0 0 0 0 4.9365 -1.4762 3.0724 H 0 0 0 0 0 0 3.6170 -2.4100 0.7147 H 0 0 0 0 0 0 1.4177 -1.9799 -0.4038 H 0 0 0 0 0 0 3.5300 1.5853 2.4188 H 0 0 0 0 0 0 -0.1117 2.4909 -0.4377 H 0 0 0 0 0 0 -0.9534 1.8532 0.9941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02969760 > -6.30561 > 0.000131902 > 1 > ZINC02969760-2951 $$$$ ZINC02970347 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.6821 -9.0590 0.3032 C 0 0 0 0 0 0 7.3975 -8.2233 0.3330 C 0 0 0 0 0 0 7.6430 -6.7559 -0.0474 C 0 0 0 0 0 0 6.3579 -5.9167 -0.0183 C 0 0 0 0 0 0 6.6092 -4.4506 -0.3995 C 0 0 0 0 0 0 5.3709 -3.6864 -0.3616 N 0 0 0 0 0 0 5.2876 -2.3881 -0.6721 C 0 0 0 0 0 0 6.2612 -1.7086 -0.9876 O 0 0 0 0 0 0 3.9264 -1.7714 -0.5316 C 0 0 0 0 0 0 2.7521 -2.5149 -0.8046 C 0 0 0 0 0 0 1.4829 -1.9129 -0.6828 C 0 0 0 0 0 0 1.3814 -0.5600 -0.2980 C 0 0 0 0 0 0 2.5450 0.1841 -0.0447 C 0 0 0 0 0 0 3.8154 -0.4125 -0.1627 C 0 0 0 0 0 0 2.4126 1.5377 0.3265 N 0 0 0 0 0 0 3.2504 2.0732 0.5016 H 0 0 0 0 0 0 1.2334 2.1923 0.4650 C 0 0 0 0 0 0 1.2684 3.7906 0.9131 S 0 0 0 0 0 0 0.0046 1.4439 0.2112 N 0 0 0 0 0 0 0.1047 0.1323 -0.1515 C 0 0 0 0 0 0 -1.0586 -0.4890 -0.3649 N 0 0 0 0 0 0 -1.9847 0.5022 -0.1232 C 0 0 0 0 0 0 -1.3631 1.7315 0.2414 C 0 0 0 0 0 0 -2.1388 2.8748 0.5316 C 0 0 0 0 0 0 -3.5439 2.7988 0.4596 C 0 0 0 0 0 0 -4.1693 1.5881 0.1001 C 0 0 0 0 0 0 -3.3925 0.4474 -0.1892 C 0 0 0 0 0 0 9.1298 -9.0615 -0.6912 H 0 0 0 0 0 0 9.4230 -8.6713 1.0032 H 0 0 0 0 0 0 8.4790 -10.0948 0.5769 H 0 0 0 0 0 0 6.9586 -8.2768 1.3304 H 0 0 0 0 0 0 6.6681 -8.6635 -0.3484 H 0 0 0 0 0 0 8.0853 -6.7084 -1.0438 H 0 0 0 0 0 0 8.3758 -6.3219 0.6347 H 0 0 0 0 0 0 5.9194 -5.9656 0.9796 H 0 0 0 0 0 0 5.6284 -6.3528 -0.7024 H 0 0 0 0 0 0 7.0402 -4.3879 -1.4007 H 0 0 0 0 0 0 7.3306 -3.9989 0.2844 H 0 0 0 0 0 0 4.5295 -4.1492 -0.0588 H 0 0 0 0 0 0 2.8119 -3.5461 -1.1220 H 0 0 0 0 0 0 0.5877 -2.4825 -0.8905 H 0 0 0 0 0 0 4.7124 0.1618 0.0259 H 0 0 0 0 0 0 -1.6657 3.8055 0.8074 H 0 0 0 0 0 0 -4.1440 3.6720 0.6806 H 0 0 0 0 0 0 -5.2483 1.5345 0.0460 H 0 0 0 0 0 0 -3.8664 -0.4818 -0.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02970347 > -7.25785 > 7.68515e-05 > 1 > ZINC02970347-2952 $$$$ ZINC02970350 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.4601 -8.9395 0.4201 C 0 0 0 0 0 0 7.3315 -8.0813 0.4128 O 0 0 0 0 0 0 7.6540 -6.7574 0.0245 C 0 0 0 0 0 0 6.3693 -5.9218 0.0511 C 0 0 0 0 0 0 6.6089 -4.4610 -0.3563 C 0 0 0 0 0 0 5.3688 -3.6970 -0.3211 N 0 0 0 0 0 0 5.2818 -2.4053 -0.6572 C 0 0 0 0 0 0 6.2531 -1.7335 -0.9958 O 0 0 0 0 0 0 3.9222 -1.7852 -0.5167 C 0 0 0 0 0 0 2.7451 -2.5344 -0.7601 C 0 0 0 0 0 0 1.4772 -1.9294 -0.6393 C 0 0 0 0 0 0 1.3798 -0.5678 -0.2852 C 0 0 0 0 0 0 2.5460 0.1815 -0.0612 C 0 0 0 0 0 0 3.8151 -0.4181 -0.1783 C 0 0 0 0 0 0 2.4176 1.5434 0.2800 N 0 0 0 0 0 0 3.2571 2.0825 0.4344 H 0 0 0 0 0 0 1.2400 2.2015 0.4152 C 0 0 0 0 0 0 1.2800 3.8098 0.8257 S 0 0 0 0 0 0 0.0085 1.4480 0.1912 N 0 0 0 0 0 0 0.1048 0.1283 -0.1419 C 0 0 0 0 0 0 -1.0608 -0.4971 -0.3295 N 0 0 0 0 0 0 -1.9842 0.4997 -0.1013 C 0 0 0 0 0 0 -1.3587 1.7368 0.2286 C 0 0 0 0 0 0 -2.1312 2.8868 0.5002 C 0 0 0 0 0 0 -3.5370 2.8099 0.4441 C 0 0 0 0 0 0 -4.1662 1.5915 0.1189 C 0 0 0 0 0 0 -3.3926 0.4440 -0.1518 C 0 0 0 0 0 0 8.1567 -9.9412 0.7247 H 0 0 0 0 0 0 8.9085 -9.0119 -0.5717 H 0 0 0 0 0 0 9.2180 -8.5904 1.1226 H 0 0 0 0 0 0 8.0860 -6.7541 -0.9777 H 0 0 0 0 0 0 8.3935 -6.3349 0.7069 H 0 0 0 0 0 0 5.9427 -5.9615 1.0542 H 0 0 0 0 0 0 5.6376 -6.3773 -0.6175 H 0 0 0 0 0 0 7.0314 -4.4148 -1.3620 H 0 0 0 0 0 0 7.3352 -3.9965 0.3135 H 0 0 0 0 0 0 4.5302 -4.1544 -0.0010 H 0 0 0 0 0 0 2.8011 -3.5729 -1.0537 H 0 0 0 0 0 0 0.5799 -2.5034 -0.8243 H 0 0 0 0 0 0 4.7139 0.1603 -0.0122 H 0 0 0 0 0 0 -1.6552 3.8234 0.7497 H 0 0 0 0 0 0 -4.1346 3.6882 0.6510 H 0 0 0 0 0 0 -5.2457 1.5371 0.0769 H 0 0 0 0 0 0 -3.8694 -0.4911 -0.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02970350 > -6.26692 > 0.000125672 > 1 > ZINC02970350-2953 $$$$ ZINC02970841 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.6614 4.2297 0.0922 C 0 0 0 0 0 0 3.5997 3.3962 0.5515 C 0 0 0 0 0 0 3.4266 2.2708 -0.2150 C 0 0 0 0 0 0 4.5790 2.2175 -1.5246 S 0 0 0 0 0 0 5.2841 3.7283 -1.0202 C 0 0 0 0 0 0 2.4139 1.1880 -0.0344 C 0 0 0 0 0 0 1.0714 1.7374 0.0528 N 0 0 0 0 0 0 0.0044 1.0527 0.4743 C 0 0 0 0 0 0 0.0519 -0.1289 0.8079 O 0 0 0 0 0 0 -1.2987 1.7963 0.4410 C 0 0 0 0 0 0 -1.3556 3.1891 0.6912 C 0 0 0 0 0 0 -2.5921 3.8667 0.6713 C 0 0 0 0 0 0 -3.7825 3.1544 0.4112 C 0 0 0 0 0 0 -3.7256 1.7748 0.1803 C 0 0 0 0 0 0 -2.4959 1.0886 0.1972 C 0 0 0 0 0 0 -4.9316 1.0990 -0.0654 N 0 0 0 0 0 0 -4.8972 0.1022 -0.2241 H 0 0 0 0 0 0 -6.1605 1.6739 -0.1212 C 0 0 0 0 0 0 -7.4352 0.6415 -0.4379 S 0 0 0 0 0 0 -6.2111 3.0428 0.0948 N 0 0 0 0 0 0 -5.1246 3.8271 0.3821 C 0 0 0 0 0 0 -5.1818 5.0363 0.6286 O 0 0 0 0 0 0 -7.5097 3.7549 -0.0368 C 0 0 0 0 0 0 -7.8148 4.0947 -1.5094 C 0 0 1 0 0 0 -7.9286 3.1857 -2.1009 H 0 0 0 0 0 0 -9.0625 4.9599 -1.6980 C 0 0 0 0 0 0 -8.6952 5.7937 -2.9055 C 0 0 0 0 0 0 -7.2137 6.0424 -2.6564 C 0 0 0 0 0 0 -6.7373 4.8297 -2.0865 O 0 0 0 0 0 0 4.9275 5.1525 0.5883 H 0 0 0 0 0 0 3.0088 3.6451 1.4213 H 0 0 0 0 0 0 6.1133 4.1474 -1.5731 H 0 0 0 0 0 0 2.6445 0.6205 0.8694 H 0 0 0 0 0 0 2.4559 0.4821 -0.8655 H 0 0 0 0 0 0 0.9348 2.6818 -0.2683 H 0 0 0 0 0 0 -0.4574 3.7484 0.9111 H 0 0 0 0 0 0 -2.6291 4.9310 0.8605 H 0 0 0 0 0 0 -2.4579 0.0215 0.0245 H 0 0 0 0 0 0 -8.3323 3.1838 0.3939 H 0 0 0 0 0 0 -7.5299 4.6744 0.5503 H 0 0 0 0 0 0 -9.9678 4.3694 -1.8424 H 0 0 0 0 0 0 -9.2169 5.6117 -0.8370 H 0 0 0 0 0 0 -9.2744 6.7137 -2.9877 H 0 0 0 0 0 0 -8.8307 5.2160 -3.8208 H 0 0 0 0 0 0 -7.0762 6.8480 -1.9334 H 0 0 0 0 0 0 -6.6687 6.3016 -3.5643 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02970841 > 24_R_29_23_26_25 > -9.942 > 6.83722e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC02970841-2954 $$$$ ZINC02970843 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0467 0.9359 -0.3683 C 0 0 0 0 0 0 0.3457 0.6610 -0.5042 C 0 0 0 0 0 0 1.1444 1.6572 -0.0005 C 0 0 0 0 0 0 0.1869 2.9602 0.6564 S 0 0 0 0 0 0 -1.2915 2.1400 0.2373 C 0 0 0 0 0 0 2.6368 1.7107 0.0208 C 0 0 0 0 0 0 3.1866 1.4879 -1.3056 N 0 0 0 0 0 0 4.4848 1.2975 -1.5578 C 0 0 0 0 0 0 5.3402 1.2476 -0.6772 O 0 0 0 0 0 0 4.8391 1.0607 -2.9970 C 0 0 0 0 0 0 4.1180 1.6861 -4.0434 C 0 0 0 0 0 0 4.4767 1.4627 -5.3888 C 0 0 0 0 0 0 5.5666 0.6206 -5.6969 C 0 0 0 0 0 0 6.2894 0.0178 -4.6607 C 0 0 0 0 0 0 5.9382 0.2328 -3.3140 C 0 0 0 0 0 0 7.3725 -0.8060 -5.0077 N 0 0 0 0 0 0 7.9042 -1.2364 -4.2648 H 0 0 0 0 0 0 7.7850 -1.0791 -6.2727 C 0 0 0 0 0 0 9.0831 -2.1239 -6.3964 S 0 0 0 0 0 0 7.0702 -0.4713 -7.2955 N 0 0 0 0 0 0 5.9936 0.3521 -7.1104 C 0 0 0 0 0 0 5.3591 0.8747 -8.0329 O 0 0 0 0 0 0 7.4997 -0.6449 -8.7084 C 0 0 0 0 0 0 8.3141 0.5698 -9.1978 C 0 0 2 0 0 0 7.6888 1.4632 -9.2293 H 0 0 0 0 0 0 8.9583 0.3704 -10.5729 C 0 0 0 0 0 0 10.2786 1.0952 -10.4252 C 0 0 0 0 0 0 10.6298 0.7834 -8.9772 C 0 0 0 0 0 0 9.3838 0.8470 -8.2966 O 0 0 0 0 0 0 -1.8074 0.2495 -0.7128 H 0 0 0 0 0 0 0.7099 -0.2500 -0.9573 H 0 0 0 0 0 0 -2.2446 2.5956 0.4674 H 0 0 0 0 0 0 2.9796 2.6782 0.3916 H 0 0 0 0 0 0 3.0198 0.9576 0.7121 H 0 0 0 0 0 0 2.5430 1.4766 -2.0793 H 0 0 0 0 0 0 3.2944 2.3515 -3.8265 H 0 0 0 0 0 0 3.9223 1.9435 -6.1833 H 0 0 0 0 0 0 6.5041 -0.2300 -2.5167 H 0 0 0 0 0 0 8.0630 -1.5600 -8.8801 H 0 0 0 0 0 0 6.6318 -0.7763 -9.3578 H 0 0 0 0 0 0 9.1448 -0.6870 -10.7656 H 0 0 0 0 0 0 8.3452 0.7584 -11.3868 H 0 0 0 0 0 0 10.1390 2.1693 -10.5543 H 0 0 0 0 0 0 11.0380 0.7570 -11.1304 H 0 0 0 0 0 0 11.3548 1.4800 -8.5557 H 0 0 0 0 0 0 11.0321 -0.2269 -8.8867 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02970843 > 24_S_29_23_26_25 > -9.67788 > 5.98346e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC02970843-2955 $$$$ ZINC02970854 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.7033 3.5376 -0.4929 C 0 0 0 0 0 0 1.5734 2.0345 -0.3580 C 0 0 0 0 0 0 0.5082 1.3568 -0.9851 C 0 0 0 0 0 0 0.3859 -0.0401 -0.8560 C 0 0 0 0 0 0 1.3276 -0.7692 -0.0986 C 0 0 0 0 0 0 2.3892 -0.0885 0.5329 C 0 0 0 0 0 0 2.5118 1.3085 0.4033 C 0 0 0 0 0 0 1.1987 -2.2751 0.0329 C 0 0 0 0 0 0 1.1245 -2.9121 -1.2708 N 0 0 0 0 0 0 0.8000 -4.1932 -1.4625 C 0 0 0 0 0 0 0.5644 -4.9713 -0.5412 O 0 0 0 0 0 0 0.8175 -4.6619 -2.8881 C 0 0 0 0 0 0 0.4600 -3.7956 -3.9500 C 0 0 0 0 0 0 0.4671 -4.2600 -5.2814 C 0 0 0 0 0 0 0.8220 -5.5974 -5.5601 C 0 0 0 0 0 0 1.1593 -6.4562 -4.5073 C 0 0 0 0 0 0 1.1561 -6.0025 -3.1742 C 0 0 0 0 0 0 1.4974 -7.7820 -4.8230 N 0 0 0 0 0 0 1.7331 -8.4082 -4.0665 H 0 0 0 0 0 0 1.5481 -8.3062 -6.0745 C 0 0 0 0 0 0 1.9875 -9.9150 -6.1742 S 0 0 0 0 0 0 1.2264 -7.4487 -7.1157 N 0 0 0 0 0 0 0.8423 -6.1425 -6.9591 C 0 0 0 0 0 0 0.5031 -5.3985 -7.8852 O 0 0 0 0 0 0 1.3441 -7.9274 -8.5184 C 0 0 0 0 0 0 2.7945 -7.8134 -9.0288 C 0 0 1 0 0 0 3.4592 -8.4584 -8.4532 H 0 0 0 0 0 0 2.9548 -8.1466 -10.5136 C 0 0 0 0 0 0 4.0749 -7.2198 -10.9320 C 0 0 0 0 0 0 3.7550 -5.9770 -10.1125 C 0 0 0 0 0 0 3.2763 -6.4802 -8.8716 O 0 0 0 0 0 0 1.1641 4.0352 0.3134 H 0 0 0 0 0 0 2.7488 3.8439 -0.4476 H 0 0 0 0 0 0 1.2941 3.8808 -1.4435 H 0 0 0 0 0 0 -0.2209 1.9056 -1.5640 H 0 0 0 0 0 0 -0.4385 -0.5492 -1.3344 H 0 0 0 0 0 0 3.1162 -0.6327 1.1185 H 0 0 0 0 0 0 3.3288 1.8198 0.8922 H 0 0 0 0 0 0 2.0440 -2.6869 0.5867 H 0 0 0 0 0 0 0.3006 -2.5007 0.6114 H 0 0 0 0 0 0 1.3663 -2.3530 -2.0728 H 0 0 0 0 0 0 0.1670 -2.7737 -3.7555 H 0 0 0 0 0 0 0.1958 -3.5930 -6.0885 H 0 0 0 0 0 0 1.4113 -6.6719 -2.3637 H 0 0 0 0 0 0 0.9872 -8.9514 -8.6301 H 0 0 0 0 0 0 0.6872 -7.3753 -9.1923 H 0 0 0 0 0 0 3.1798 -9.1991 -10.6882 H 0 0 0 0 0 0 2.0486 -7.8975 -11.0675 H 0 0 0 0 0 0 4.0995 -7.0288 -12.0051 H 0 0 0 0 0 0 5.0395 -7.6306 -10.6309 H 0 0 0 0 0 0 2.9609 -5.3983 -10.5869 H 0 0 0 0 0 0 4.6181 -5.3250 -9.9762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02970854 > 26_R_31_25_28_27 > -9.43228 > 9.56882e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC02970854-2956 $$$$ ZINC02970856 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2436 -8.4609 0.2221 C 0 0 0 0 0 0 -1.5987 -6.9892 0.1738 C 0 0 0 0 0 0 -2.4148 -6.4248 1.1753 C 0 0 0 0 0 0 -2.7494 -5.0576 1.1286 C 0 0 0 0 0 0 -2.2696 -4.2452 0.0803 C 0 0 0 0 0 0 -1.4569 -4.8129 -0.9243 C 0 0 0 0 0 0 -1.1228 -6.1801 -0.8779 C 0 0 0 0 0 0 -2.6215 -2.7703 0.0327 C 0 0 0 0 0 0 -1.4265 -1.9480 -0.0457 N 0 0 0 0 0 0 -1.4333 -0.6375 -0.3029 C 0 0 0 0 0 0 -2.4655 0.0090 -0.4642 O 0 0 0 0 0 0 -0.0900 0.0324 -0.3034 C 0 0 0 0 0 0 1.0725 -0.6534 -0.7329 C 0 0 0 0 0 0 2.3227 -0.0010 -0.7415 C 0 0 0 0 0 0 2.4173 1.3460 -0.3308 C 0 0 0 0 0 0 1.2644 2.0274 0.0768 C 0 0 0 0 0 0 0.0116 1.3845 0.0909 C 0 0 0 0 0 0 1.3986 3.3688 0.4703 N 0 0 0 0 0 0 0.5695 3.8690 0.7573 H 0 0 0 0 0 0 2.5597 4.0730 0.4968 C 0 0 0 0 0 0 2.4345 5.6468 1.0441 S 0 0 0 0 0 0 3.6978 3.3949 0.0828 N 0 0 0 0 0 0 3.7212 2.0892 -0.3248 C 0 0 0 0 0 0 4.7456 1.4959 -0.6786 O 0 0 0 0 0 0 4.9998 4.1081 -0.0009 C 0 0 0 0 0 0 5.3078 4.5405 -1.4488 C 0 0 2 0 0 0 5.4540 3.6677 -2.0868 H 0 0 0 0 0 0 6.5305 5.4541 -1.5756 C 0 0 0 0 0 0 6.1178 6.4041 -2.6790 C 0 0 0 0 0 0 4.6320 6.5680 -2.3915 C 0 0 0 0 0 0 4.2107 5.2702 -1.9940 O 0 0 0 0 0 0 -1.9931 -9.0459 -0.3112 H 0 0 0 0 0 0 -0.2727 -8.6433 -0.2393 H 0 0 0 0 0 0 -1.1980 -8.8171 1.2517 H 0 0 0 0 0 0 -2.7888 -7.0382 1.9827 H 0 0 0 0 0 0 -3.3750 -4.6378 1.9033 H 0 0 0 0 0 0 -1.0935 -4.2029 -1.7389 H 0 0 0 0 0 0 -0.5036 -6.6054 -1.6548 H 0 0 0 0 0 0 -3.1987 -2.4835 0.9134 H 0 0 0 0 0 0 -3.2579 -2.5894 -0.8359 H 0 0 0 0 0 0 -0.5439 -2.3971 0.1370 H 0 0 0 0 0 0 1.0169 -1.6786 -1.0706 H 0 0 0 0 0 0 3.2067 -0.5302 -1.0703 H 0 0 0 0 0 0 -0.8773 1.9176 0.4004 H 0 0 0 0 0 0 5.0653 4.9681 0.6628 H 0 0 0 0 0 0 5.8087 3.4695 0.3594 H 0 0 0 0 0 0 6.6933 6.0164 -0.6551 H 0 0 0 0 0 0 7.4455 4.9061 -1.8021 H 0 0 0 0 0 0 6.2618 5.9388 -3.6549 H 0 0 0 0 0 0 6.6621 7.3486 -2.6615 H 0 0 0 0 0 0 4.0690 6.9279 -3.2529 H 0 0 0 0 0 0 4.4733 7.2614 -1.5639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02970856 > 26_S_31_25_28_27 > -9.16694 > 8.61639e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC02970856-2957 $$$$ ZINC02970884 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.9123 10.8541 0.6502 C 0 0 0 0 0 0 -4.6280 10.0188 0.6024 C 0 0 0 0 0 0 -4.8952 8.5521 0.2341 C 0 0 0 0 0 0 -3.6105 7.7132 0.1854 C 0 0 0 0 0 0 -3.8836 6.2479 -0.1833 C 0 0 0 0 0 0 -2.6451 5.4840 -0.2202 N 0 0 0 0 0 0 -2.5799 4.1863 -0.5379 C 0 0 0 0 0 0 -3.5707 3.5074 -0.7966 O 0 0 0 0 0 0 -1.2126 3.5702 -0.4794 C 0 0 0 0 0 0 -0.0564 4.3150 -0.8171 C 0 0 0 0 0 0 1.2178 3.7125 -0.7721 C 0 0 0 0 0 0 1.3439 2.3569 -0.3993 C 0 0 0 0 0 0 0.1977 1.6176 -0.0838 C 0 0 0 0 0 0 -1.0790 2.2103 -0.1238 C 0 0 0 0 0 0 0.3627 0.2690 0.2707 N 0 0 0 0 0 0 -0.4621 -0.2748 0.4812 H 0 0 0 0 0 0 1.5491 -0.3881 0.3442 C 0 0 0 0 0 0 1.4653 -1.9927 0.8003 S 0 0 0 0 0 0 2.6835 0.3533 0.0475 N 0 0 0 0 0 0 2.6756 1.6658 -0.3409 C 0 0 0 0 0 0 3.6883 2.3113 -0.6283 O 0 0 0 0 0 0 4.0012 -0.3311 -0.0249 C 0 0 0 0 0 0 4.2446 -1.0205 -1.3363 C 0 0 0 0 0 0 5.1830 -1.9226 -1.7537 C 0 0 0 0 0 0 4.8935 -2.2046 -3.1175 C 0 0 0 0 0 0 3.8001 -1.4505 -3.4346 C 0 0 0 0 0 0 3.3936 -0.7211 -2.3611 O 0 0 0 0 0 0 -5.6936 11.8894 0.9136 H 0 0 0 0 0 0 -6.4179 10.8585 -0.3159 H 0 0 0 0 0 0 -6.6104 10.4647 1.3920 H 0 0 0 0 0 0 -4.1309 10.0705 1.5721 H 0 0 0 0 0 0 -3.9402 10.4606 -0.1201 H 0 0 0 0 0 0 -5.3956 8.5065 -0.7345 H 0 0 0 0 0 0 -5.5863 8.1164 0.9574 H 0 0 0 0 0 0 -3.1137 7.7602 1.1557 H 0 0 0 0 0 0 -2.9228 8.1510 -0.5397 H 0 0 0 0 0 0 -4.3730 6.1871 -1.1574 H 0 0 0 0 0 0 -4.5632 5.7945 0.5410 H 0 0 0 0 0 0 -1.7871 5.9460 0.0327 H 0 0 0 0 0 0 -0.1353 5.3473 -1.1270 H 0 0 0 0 0 0 2.0968 4.2865 -1.0324 H 0 0 0 0 0 0 -1.9624 1.6331 0.1141 H 0 0 0 0 0 0 4.8271 0.3580 0.1586 H 0 0 0 0 0 0 4.1219 -1.0466 0.7884 H 0 0 0 0 0 0 5.9788 -2.3324 -1.1489 H 0 0 0 0 0 0 5.4182 -2.8750 -3.7826 H 0 0 0 0 0 0 3.2124 -1.3191 -4.3317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC02970884 > -18.7223 > 9.92742e-05 > 1 > ZINC02970884-2958 $$$$ ZINC02970891 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.8289 8.2326 1.4558 C 0 0 0 0 0 0 -4.8172 8.6271 0.3663 C 0 0 0 0 0 0 -4.4160 10.1020 0.5222 C 0 0 0 0 0 0 -3.5696 7.7201 0.3624 C 0 0 0 0 0 0 -3.8567 6.2647 -0.0446 C 0 0 0 0 0 0 -2.6252 5.4895 -0.0959 N 0 0 0 0 0 0 -2.5678 4.2064 -0.4693 C 0 0 0 0 0 0 -3.5607 3.5503 -0.7743 O 0 0 0 0 0 0 -1.2080 3.5735 -0.4146 C 0 0 0 0 0 0 -0.0385 4.3197 -0.6992 C 0 0 0 0 0 0 1.2285 3.7019 -0.6590 C 0 0 0 0 0 0 1.3343 2.3300 -0.3443 C 0 0 0 0 0 0 0.1753 1.5901 -0.0813 C 0 0 0 0 0 0 -1.0944 2.1978 -0.1170 C 0 0 0 0 0 0 0.3203 0.2255 0.2162 N 0 0 0 0 0 0 -0.5136 -0.3180 0.3884 H 0 0 0 0 0 0 1.4985 -0.4470 0.2810 C 0 0 0 0 0 0 1.3904 -2.0691 0.6645 S 0 0 0 0 0 0 2.6454 0.2942 0.0367 N 0 0 0 0 0 0 2.6576 1.6225 -0.2935 C 0 0 0 0 0 0 3.6818 2.2689 -0.5349 O 0 0 0 0 0 0 3.9572 -0.4006 -0.0431 C 0 0 0 0 0 0 4.2167 -1.0345 -1.3792 C 0 0 0 0 0 0 5.1531 -1.9276 -1.8198 C 0 0 0 0 0 0 4.8848 -2.1463 -3.1995 C 0 0 0 0 0 0 3.8048 -1.3672 -3.5017 C 0 0 0 0 0 0 3.3869 -0.6812 -2.4043 O 0 0 0 0 0 0 -5.3811 8.2704 2.4495 H 0 0 0 0 0 0 -6.6867 8.9062 1.4560 H 0 0 0 0 0 0 -6.2185 7.2262 1.3034 H 0 0 0 0 0 0 -5.3116 8.5280 -0.6017 H 0 0 0 0 0 0 -3.7425 10.4167 -0.2758 H 0 0 0 0 0 0 -5.2891 10.7546 0.4839 H 0 0 0 0 0 0 -3.9114 10.2802 1.4725 H 0 0 0 0 0 0 -3.0980 7.7444 1.3461 H 0 0 0 0 0 0 -2.8397 8.1343 -0.3351 H 0 0 0 0 0 0 -4.3427 6.2340 -1.0218 H 0 0 0 0 0 0 -4.5377 5.7904 0.6636 H 0 0 0 0 0 0 -1.7673 5.9301 0.1933 H 0 0 0 0 0 0 -0.1015 5.3654 -0.9645 H 0 0 0 0 0 0 2.1178 4.2772 -0.8786 H 0 0 0 0 0 0 -1.9878 1.6204 0.0800 H 0 0 0 0 0 0 4.7867 0.2707 0.1847 H 0 0 0 0 0 0 4.0562 -1.1524 0.7399 H 0 0 0 0 0 0 5.9339 -2.3722 -1.2201 H 0 0 0 0 0 0 5.4143 -2.7926 -3.8843 H 0 0 0 0 0 0 3.2343 -1.1902 -4.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC02970891 > -16.6645 > 0.000112415 > 1 > ZINC02970891-2959 $$$$ ZINC02970894 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7257 10.7093 0.7557 C 0 0 0 0 0 0 -4.5980 9.8527 0.6871 O 0 0 0 0 0 0 -4.9373 8.5324 0.3009 C 0 0 0 0 0 0 -3.6522 7.6982 0.2586 C 0 0 0 0 0 0 -3.9095 6.2412 -0.1515 C 0 0 0 0 0 0 -2.6686 5.4785 -0.1824 N 0 0 0 0 0 0 -2.5967 4.1895 -0.5324 C 0 0 0 0 0 0 -3.5830 3.5193 -0.8284 O 0 0 0 0 0 0 -1.2312 3.5706 -0.4628 C 0 0 0 0 0 0 -0.0678 4.3233 -0.7552 C 0 0 0 0 0 0 1.2048 3.7183 -0.7009 C 0 0 0 0 0 0 1.3225 2.3526 -0.3642 C 0 0 0 0 0 0 0.1697 1.6060 -0.0933 C 0 0 0 0 0 0 -1.1056 2.2010 -0.1430 C 0 0 0 0 0 0 0.3266 0.2478 0.2266 N 0 0 0 0 0 0 -0.5027 -0.3008 0.4050 H 0 0 0 0 0 0 1.5108 -0.4123 0.3063 C 0 0 0 0 0 0 1.4166 -2.0290 0.7155 S 0 0 0 0 0 0 2.6515 0.3357 0.0538 N 0 0 0 0 0 0 2.6523 1.6585 -0.2980 C 0 0 0 0 0 0 3.6711 2.3104 -0.5471 O 0 0 0 0 0 0 3.9700 -0.3478 -0.0104 C 0 0 0 0 0 0 4.2402 -1.0007 -1.3352 C 0 0 0 0 0 0 5.1874 -1.8908 -1.7584 C 0 0 0 0 0 0 4.9257 -2.1350 -3.1351 C 0 0 0 0 0 0 3.8383 -1.3726 -3.4532 C 0 0 0 0 0 0 3.4097 -0.6733 -2.3683 O 0 0 0 0 0 0 -5.4093 11.7083 1.0560 H 0 0 0 0 0 0 -6.2200 10.7911 -0.2133 H 0 0 0 0 0 0 -6.4498 10.3521 1.4893 H 0 0 0 0 0 0 -5.4159 8.5386 -0.6799 H 0 0 0 0 0 0 -5.6437 8.1020 1.0129 H 0 0 0 0 0 0 -3.1788 7.7284 1.2409 H 0 0 0 0 0 0 -2.9532 8.1612 -0.4391 H 0 0 0 0 0 0 -4.3789 6.2043 -1.1366 H 0 0 0 0 0 0 -4.6031 5.7692 0.5472 H 0 0 0 0 0 0 -1.8155 5.9341 0.0995 H 0 0 0 0 0 0 -0.1394 5.3642 -1.0370 H 0 0 0 0 0 0 2.0894 4.2986 -0.9265 H 0 0 0 0 0 0 -1.9940 1.6182 0.0604 H 0 0 0 0 0 0 4.7923 0.3349 0.2092 H 0 0 0 0 0 0 4.0734 -1.0859 0.7849 H 0 0 0 0 0 0 5.9712 -2.3170 -1.1493 H 0 0 0 0 0 0 5.4642 -2.7865 -3.8078 H 0 0 0 0 0 0 3.2688 -1.2164 -4.3580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02970894 > -17.7428 > 8.4971e-05 > 1 > ZINC02970894-2960 $$$$ ZINC02970905 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.5917 -2.1154 -0.1829 C 0 0 0 0 0 0 1.4895 -0.6042 -0.1673 C 0 0 0 0 0 0 0.4194 0.0263 0.4994 C 0 0 0 0 0 0 0.3229 1.4311 0.5098 C 0 0 0 0 0 0 1.2954 2.2154 -0.1468 C 0 0 0 0 0 0 2.3621 1.5825 -0.8182 C 0 0 0 0 0 0 2.4590 0.1775 -0.8281 C 0 0 0 0 0 0 1.1940 3.7289 -0.1274 C 0 0 0 0 0 0 1.1064 4.2315 1.2329 N 0 0 0 0 0 0 0.8075 5.4943 1.5482 C 0 0 0 0 0 0 0.6111 6.3674 0.7065 O 0 0 0 0 0 0 0.8045 5.8158 3.0144 C 0 0 0 0 0 0 0.4136 4.8529 3.9767 C 0 0 0 0 0 0 0.4008 5.1803 5.3482 C 0 0 0 0 0 0 0.7690 6.4769 5.7671 C 0 0 0 0 0 0 1.1383 7.4324 4.8128 C 0 0 0 0 0 0 1.1560 7.1152 3.4409 C 0 0 0 0 0 0 1.4875 8.7141 5.2674 N 0 0 0 0 0 0 1.7373 9.4134 4.5826 H 0 0 0 0 0 0 1.5081 9.1124 6.5657 C 0 0 0 0 0 0 1.9711 10.6946 6.8342 S 0 0 0 0 0 0 1.1577 8.1573 7.5089 N 0 0 0 0 0 0 0.7670 6.8791 7.2137 C 0 0 0 0 0 0 0.4306 6.0431 8.0580 O 0 0 0 0 0 0 1.0263 8.5571 8.9346 C 0 0 0 0 0 0 -0.2933 9.1970 9.2561 C 0 0 0 0 0 0 -0.7517 9.8908 10.3410 C 0 0 0 0 0 0 -2.0999 10.2429 10.0551 C 0 0 0 0 0 0 -2.3676 9.7349 8.8161 C 0 0 0 0 0 0 -1.2781 9.0924 8.3162 O 0 0 0 0 0 0 1.0658 -2.5186 -1.0485 H 0 0 0 0 0 0 2.6330 -2.4350 -0.2335 H 0 0 0 0 0 0 1.1522 -2.5455 0.7176 H 0 0 0 0 0 0 -0.3333 -0.5646 1.0015 H 0 0 0 0 0 0 -0.5055 1.9045 1.0171 H 0 0 0 0 0 0 3.1127 2.1695 -1.3278 H 0 0 0 0 0 0 3.2800 -0.2969 -1.3465 H 0 0 0 0 0 0 2.0560 4.1789 -0.6227 H 0 0 0 0 0 0 0.3105 4.0286 -0.6946 H 0 0 0 0 0 0 1.3156 3.5867 1.9776 H 0 0 0 0 0 0 0.1083 3.8611 3.6745 H 0 0 0 0 0 0 0.1007 4.4404 6.0779 H 0 0 0 0 0 0 1.4355 7.8592 2.7071 H 0 0 0 0 0 0 1.1700 7.7109 9.6084 H 0 0 0 0 0 0 1.8348 9.2230 9.2361 H 0 0 0 0 0 0 -0.1836 10.1200 11.2309 H 0 0 0 0 0 0 -2.7870 10.7983 10.6766 H 0 0 0 0 0 0 -3.2367 9.7386 8.1741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02970905 > -24.2897 > 0.0001001 > 1 > ZINC02970905-2961 $$$$ ZINC02971113 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0135 6.6564 0.5747 C 0 0 0 0 0 0 -0.1591 5.9910 0.1294 O 0 0 0 0 0 0 -0.1565 4.6138 0.1058 C 0 0 0 0 0 0 -1.3273 3.9810 -0.3532 C 0 0 0 0 0 0 -1.4174 2.5773 -0.4129 C 0 0 0 0 0 0 -0.3223 1.7746 -0.0157 C 0 0 0 0 0 0 0.8480 2.4053 0.4554 C 0 0 0 0 0 0 0.9355 3.8098 0.5134 C 0 0 0 0 0 0 -0.3369 0.3529 -0.0264 N 0 0 0 0 0 0 -1.1559 -0.4893 -0.6803 C 0 0 0 0 0 0 -2.0623 -0.1395 -1.4330 O 0 0 0 0 0 0 -0.8934 -1.9865 -0.4599 C 0 0 0 0 0 0 -0.5375 -2.6857 -1.7869 C 0 0 0 0 0 0 -0.2873 -4.1890 -1.5818 C 0 0 0 0 0 0 -1.4982 -4.8875 -0.9266 C 0 0 0 0 0 0 -1.8698 -4.1769 0.3899 C 0 0 0 0 0 0 -2.1169 -2.6734 0.1788 C 0 0 0 0 0 0 -1.2799 -6.4039 -0.6810 C 0 0 0 0 0 0 -0.9742 -7.1782 -1.9186 N 0 0 0 0 0 0 -2.0535 -7.4562 -2.7168 C 0 0 0 0 0 0 -3.2125 -7.1271 -2.4474 O 0 0 0 0 0 0 -1.7944 -8.2037 -3.9922 C 0 0 0 0 0 0 -2.8289 -8.5172 -4.9013 C 0 0 0 0 0 0 -2.5340 -9.2224 -6.0859 C 0 0 0 0 0 0 -1.2086 -9.6147 -6.3628 C 0 0 0 0 0 0 -0.1753 -9.3030 -5.4571 C 0 0 0 0 0 0 -0.4805 -8.5971 -4.2758 C 0 0 0 0 0 0 0.5186 -8.2656 -3.3466 N 0 0 0 0 0 0 1.4670 -8.5527 -3.5410 H 0 0 0 0 0 0 0.3271 -7.5804 -2.1900 C 0 0 0 0 0 0 1.6988 -7.3269 -1.2720 S 0 0 0 0 0 0 0.8555 7.7338 0.5266 H 0 0 0 0 0 0 1.2463 6.4036 1.6099 H 0 0 0 0 0 0 1.8703 6.4205 -0.0578 H 0 0 0 0 0 0 -2.1701 4.5813 -0.6626 H 0 0 0 0 0 0 -2.3420 2.1421 -0.7609 H 0 0 0 0 0 0 1.6969 1.8177 0.7724 H 0 0 0 0 0 0 1.8531 4.2464 0.8757 H 0 0 0 0 0 0 0.3965 -0.0936 0.4986 H 0 0 0 0 0 0 -0.0478 -2.0977 0.2205 H 0 0 0 0 0 0 -1.3457 -2.5479 -2.5079 H 0 0 0 0 0 0 0.3458 -2.2231 -2.2293 H 0 0 0 0 0 0 0.5993 -4.3281 -0.9617 H 0 0 0 0 0 0 -0.0633 -4.6410 -2.5479 H 0 0 0 0 0 0 -2.3480 -4.7692 -1.6013 H 0 0 0 0 0 0 -1.0746 -4.3160 1.1237 H 0 0 0 0 0 0 -2.7646 -4.6318 0.8171 H 0 0 0 0 0 0 -2.3564 -2.2023 1.1330 H 0 0 0 0 0 0 -2.9943 -2.5357 -0.4564 H 0 0 0 0 0 0 -0.5421 -6.5360 0.1086 H 0 0 0 0 0 0 -2.1802 -6.8147 -0.2185 H 0 0 0 0 0 0 -3.8465 -8.2170 -4.6910 H 0 0 0 0 0 0 -3.3258 -9.4618 -6.7820 H 0 0 0 0 0 0 -0.9856 -10.1551 -7.2717 H 0 0 0 0 0 0 0.8381 -9.6070 -5.6770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02971113 > 19.7506 > 9.89274e-05 > 1 > ZINC02971113-2962 $$$$ ZINC02971277 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 16.5486 5.3254 0.9944 C 0 0 0 0 0 0 15.5549 6.3980 0.5472 C 0 0 0 0 0 0 14.2572 5.8283 0.5346 O 0 0 0 0 0 0 13.2561 6.7468 0.1310 C 0 0 0 0 0 0 11.9030 6.0275 0.1567 C 0 0 0 0 0 0 10.7443 6.9397 -0.2707 C 0 0 0 0 0 0 9.4749 6.2264 -0.2356 N 0 0 0 0 0 0 8.3079 6.7636 -0.6082 C 0 0 0 0 0 0 8.1972 7.9269 -0.9889 O 0 0 0 0 0 0 7.1093 5.8721 -0.4556 C 0 0 0 0 0 0 5.8608 6.4322 -0.1090 C 0 0 0 0 0 0 4.7234 5.6144 0.0334 C 0 0 0 0 0 0 4.8214 4.2209 -0.1793 C 0 0 0 0 0 0 6.0634 3.6585 -0.5512 C 0 0 0 0 0 0 7.1989 4.4800 -0.6909 C 0 0 0 0 0 0 3.6676 3.3881 -0.0347 N 0 0 0 0 0 0 2.9112 3.2208 -1.1627 C 0 0 0 0 0 0 3.1841 3.7236 -2.2570 O 0 0 0 0 0 0 1.6820 2.3668 -1.0440 C 0 0 0 0 0 0 0.8246 2.1306 -2.1411 C 0 0 0 0 0 0 -0.3181 1.3209 -1.9787 C 0 0 0 0 0 0 -0.6049 0.7475 -0.7232 C 0 0 0 0 0 0 0.2492 0.9818 0.3727 C 0 0 0 0 0 0 1.3892 1.7927 0.2006 C 0 0 0 0 0 0 2.2670 2.0512 1.2666 N 0 0 0 0 0 0 2.0640 1.6398 2.1663 H 0 0 0 0 0 0 3.3855 2.8184 1.1971 C 0 0 0 0 0 0 4.2700 2.9669 2.6064 S 0 0 0 0 0 0 16.3050 4.9605 1.9924 H 0 0 0 0 0 0 16.5351 4.4738 0.3141 H 0 0 0 0 0 0 17.5646 5.7195 1.0194 H 0 0 0 0 0 0 15.8194 6.7609 -0.4473 H 0 0 0 0 0 0 15.5894 7.2476 1.2310 H 0 0 0 0 0 0 13.4680 7.1162 -0.8738 H 0 0 0 0 0 0 13.2396 7.6054 0.8044 H 0 0 0 0 0 0 11.7234 5.6474 1.1633 H 0 0 0 0 0 0 11.9516 5.1586 -0.5009 H 0 0 0 0 0 0 10.9161 7.3189 -1.2800 H 0 0 0 0 0 0 10.6840 7.8083 0.3878 H 0 0 0 0 0 0 9.4562 5.2857 0.1243 H 0 0 0 0 0 0 5.7776 7.4982 0.0520 H 0 0 0 0 0 0 3.7787 6.0617 0.3066 H 0 0 0 0 0 0 6.1482 2.5966 -0.7312 H 0 0 0 0 0 0 8.1344 4.0315 -0.9911 H 0 0 0 0 0 0 1.0428 2.5698 -3.1051 H 0 0 0 0 0 0 -0.9745 1.1404 -2.8186 H 0 0 0 0 0 0 -1.4816 0.1275 -0.6019 H 0 0 0 0 0 0 0.0221 0.5386 1.3318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02971277 > 19.5539 > 9.79994e-05 > 1 > ZINC02971277-2963 $$$$ ZINC02971412 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3074 -1.4798 9.1119 C 0 0 0 0 0 0 1.9332 -0.1864 8.6628 O 0 0 0 0 0 0 1.3916 -0.0597 7.4003 C 0 0 0 0 0 0 1.1598 -1.1555 6.5337 C 0 0 0 0 0 0 0.6038 -0.9572 5.2576 C 0 0 0 0 0 0 0.2741 0.3441 4.8180 C 0 0 0 0 0 0 0.4931 1.4346 5.6852 C 0 0 0 0 0 0 1.0548 1.2450 6.9733 C 0 0 0 0 0 0 1.2977 2.2745 7.8602 O 0 0 0 0 0 0 1.0244 3.6053 7.4501 C 0 0 0 0 0 0 -0.3115 0.6198 3.5510 N 0 0 0 0 0 0 -0.2932 -0.1199 2.4286 C 0 0 0 0 0 0 0.2800 -1.2003 2.3136 O 0 0 0 0 0 0 -1.0304 0.4677 1.2239 C 0 0 0 0 0 0 -0.1275 0.5537 -0.0173 C 0 0 0 0 0 0 -0.8324 1.2261 -1.2142 C 0 0 0 0 0 0 0.0732 1.3682 -2.3868 N 0 0 0 0 0 0 0.0640 0.3292 -3.2806 C 0 0 0 0 0 0 -0.6351 -0.6805 -3.1566 O 0 0 0 0 0 0 0.9621 0.4435 -4.4780 C 0 0 0 0 0 0 1.0247 -0.5628 -5.4671 C 0 0 0 0 0 0 1.8853 -0.4088 -6.5732 C 0 0 0 0 0 0 2.6825 0.7476 -6.6921 C 0 0 0 0 0 0 2.6220 1.7524 -5.7063 C 0 0 0 0 0 0 1.7584 1.5894 -4.6043 C 0 0 0 0 0 0 1.6688 2.5659 -3.5987 N 0 0 0 0 0 0 2.2469 3.3899 -3.6788 H 0 0 0 0 0 0 0.8696 2.4992 -2.5030 C 0 0 0 0 0 0 0.9667 3.7920 -1.4492 S 0 0 0 0 0 0 1.4465 -2.1473 9.1666 H 0 0 0 0 0 0 3.0691 -1.9211 8.4678 H 0 0 0 0 0 0 2.7283 -1.4032 10.1143 H 0 0 0 0 0 0 1.3978 -2.1665 6.8239 H 0 0 0 0 0 0 0.4323 -1.8228 4.6351 H 0 0 0 0 0 0 0.2294 2.4224 5.3431 H 0 0 0 0 0 0 1.2964 4.2902 8.2531 H 0 0 0 0 0 0 1.6089 3.8802 6.5710 H 0 0 0 0 0 0 -0.0365 3.7480 7.2414 H 0 0 0 0 0 0 -0.7529 1.5202 3.4607 H 0 0 0 0 0 0 -1.4187 1.4570 1.4681 H 0 0 0 0 0 0 -1.8930 -0.1650 1.0125 H 0 0 0 0 0 0 0.1961 -0.4505 -0.2986 H 0 0 0 0 0 0 0.7797 1.1025 0.2401 H 0 0 0 0 0 0 -1.7240 0.6487 -1.4675 H 0 0 0 0 0 0 -1.2580 2.1834 -0.9129 H 0 0 0 0 0 0 0.4149 -1.4515 -5.3773 H 0 0 0 0 0 0 1.9336 -1.1795 -7.3299 H 0 0 0 0 0 0 3.3417 0.8624 -7.5408 H 0 0 0 0 0 0 3.2373 2.6354 -5.8046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02971412 > 19.0512 > 0.000140957 > 1 > ZINC02971412-2964 $$$$ ZINC02971421 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6197 3.7481 6.5951 C 0 0 0 0 0 0 -0.4514 2.7084 5.6422 O 0 0 0 0 0 0 0.2392 1.5751 6.0270 C 0 0 0 0 0 0 0.7708 1.3786 7.3264 C 0 0 0 0 0 0 1.4618 0.1942 7.6435 C 0 0 0 0 0 0 1.6285 -0.8055 6.6692 C 0 0 0 0 0 0 1.1056 -0.6226 5.3762 C 0 0 0 0 0 0 0.4111 0.5676 5.0499 C 0 0 0 0 0 0 -0.1534 0.8451 3.7762 N 0 0 0 0 0 0 -0.1346 0.1372 2.6356 C 0 0 0 0 0 0 0.4122 -0.9545 2.4957 O 0 0 0 0 0 0 -0.8621 0.7739 1.4480 C 0 0 0 0 0 0 -0.1453 0.5243 0.1098 C 0 0 0 0 0 0 -0.8382 1.2335 -1.0728 C 0 0 0 0 0 0 -0.1174 1.0099 -2.3557 N 0 0 0 0 0 0 -0.5119 -0.0840 -3.0812 C 0 0 0 0 0 0 -1.4073 -0.8581 -2.7303 O 0 0 0 0 0 0 0.1958 -0.3405 -4.3800 C 0 0 0 0 0 0 -0.1350 -1.4334 -5.2111 C 0 0 0 0 0 0 0.5602 -1.6320 -6.4216 C 0 0 0 0 0 0 1.5844 -0.7412 -6.8020 C 0 0 0 0 0 0 1.9163 0.3495 -5.9741 C 0 0 0 0 0 0 1.2154 0.5395 -4.7660 C 0 0 0 0 0 0 1.5152 1.6129 -3.9113 N 0 0 0 0 0 0 2.2547 2.2462 -4.1788 H 0 0 0 0 0 0 0.8982 1.8784 -2.7312 C 0 0 0 0 0 0 1.4579 3.2162 -1.9025 S 0 0 0 0 0 0 -1.1929 3.4085 7.4588 H 0 0 0 0 0 0 0.3409 4.1423 6.9296 H 0 0 0 0 0 0 -1.1706 4.5698 6.1376 H 0 0 0 0 0 0 0.6624 2.1214 8.1010 H 0 0 0 0 0 0 1.8641 0.0520 8.6361 H 0 0 0 0 0 0 2.1577 -1.7161 6.9103 H 0 0 0 0 0 0 1.2515 -1.4122 4.6557 H 0 0 0 0 0 0 -0.6291 1.7340 3.7422 H 0 0 0 0 0 0 -0.9587 1.8477 1.6127 H 0 0 0 0 0 0 -1.8725 0.3659 1.4105 H 0 0 0 0 0 0 -0.1032 -0.5498 -0.0815 H 0 0 0 0 0 0 0.8902 0.8581 0.1930 H 0 0 0 0 0 0 -1.8722 0.8880 -1.1342 H 0 0 0 0 0 0 -0.9637 2.2940 -0.8544 H 0 0 0 0 0 0 -0.9194 -2.1189 -4.9205 H 0 0 0 0 0 0 0.3074 -2.4691 -7.0572 H 0 0 0 0 0 0 2.1160 -0.8964 -7.7300 H 0 0 0 0 0 0 2.7034 1.0272 -6.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02971421 > 6.46323 > 0.000151361 > 1 > ZINC02971421-2965 $$$$ ZINC02971422 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.0508 8.6540 -8.4371 C 0 0 0 0 0 0 10.0543 7.6427 -8.4277 O 0 0 0 0 0 0 9.5767 7.2113 -7.2098 C 0 0 0 0 0 0 8.5980 6.1996 -7.2299 C 0 0 0 0 0 0 8.0510 5.6955 -6.0346 C 0 0 0 0 0 0 8.4842 6.1966 -4.7845 C 0 0 0 0 0 0 9.4567 7.2181 -4.7615 C 0 0 0 0 0 0 10.0024 7.7202 -5.9589 C 0 0 0 0 0 0 7.9720 5.7575 -3.5323 N 0 0 0 0 0 0 7.2801 4.6440 -3.2335 C 0 0 0 0 0 0 6.9825 3.7673 -4.0411 O 0 0 0 0 0 0 6.8711 4.4857 -1.7666 C 0 0 0 0 0 0 5.4453 3.9299 -1.6104 C 0 0 0 0 0 0 5.0026 3.8456 -0.1344 C 0 0 0 0 0 0 3.6063 3.3480 0.0006 N 0 0 0 0 0 0 3.4638 1.9906 0.1259 C 0 0 0 0 0 0 4.4085 1.1960 0.1341 O 0 0 0 0 0 0 2.0683 1.4548 0.2632 C 0 0 0 0 0 0 1.8058 0.0744 0.4065 C 0 0 0 0 0 0 0.4767 -0.3794 0.5311 C 0 0 0 0 0 0 -0.5891 0.5431 0.5125 C 0 0 0 0 0 0 -0.3294 1.9205 0.3692 C 0 0 0 0 0 0 1.0026 2.3642 0.2454 C 0 0 0 0 0 0 1.3053 3.7280 0.0994 N 0 0 0 0 0 0 0.5416 4.3882 0.0769 H 0 0 0 0 0 0 2.5521 4.2507 -0.0267 C 0 0 0 0 0 0 2.6324 5.9101 -0.1999 S 0 0 0 0 0 0 10.6856 9.5775 -7.9860 H 0 0 0 0 0 0 11.9535 8.3291 -7.9180 H 0 0 0 0 0 0 11.3262 8.8775 -9.4678 H 0 0 0 0 0 0 8.2598 5.8054 -8.1768 H 0 0 0 0 0 0 7.2946 4.9289 -6.1069 H 0 0 0 0 0 0 9.8007 7.6254 -3.8224 H 0 0 0 0 0 0 10.7471 8.4977 -5.8902 H 0 0 0 0 0 0 8.1854 6.3491 -2.7465 H 0 0 0 0 0 0 6.9434 5.4477 -1.2583 H 0 0 0 0 0 0 7.5852 3.8170 -1.2851 H 0 0 0 0 0 0 5.3926 2.9388 -2.0653 H 0 0 0 0 0 0 4.7544 4.5588 -2.1741 H 0 0 0 0 0 0 5.1408 4.8091 0.3564 H 0 0 0 0 0 0 5.7046 3.2091 0.4083 H 0 0 0 0 0 0 2.6218 -0.6353 0.4195 H 0 0 0 0 0 0 0.2759 -1.4360 0.6399 H 0 0 0 0 0 0 -1.6068 0.1922 0.6074 H 0 0 0 0 0 0 -1.1523 2.6209 0.3548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02971422 > 10.7786 > 8.49933e-05 > 1 > ZINC02971422-2966 $$$$ ZINC02971472 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 12.0307 9.7241 -2.8325 C 0 0 0 0 0 0 10.8664 9.2429 -3.4861 O 0 0 0 0 0 0 10.1293 8.2517 -2.8716 C 0 0 0 0 0 0 10.4849 7.6652 -1.6321 C 0 0 0 0 0 0 9.6891 6.6576 -1.0587 C 0 0 0 0 0 0 8.5161 6.2207 -1.7124 C 0 0 0 0 0 0 8.1669 6.7956 -2.9513 C 0 0 0 0 0 0 8.9619 7.8126 -3.5369 C 0 0 0 0 0 0 8.6641 8.4144 -4.7430 O 0 0 0 0 0 0 7.4799 8.0247 -5.4218 C 0 0 0 0 0 0 7.6678 5.1971 -1.2109 N 0 0 0 0 0 0 7.5473 4.7201 0.0396 C 0 0 0 0 0 0 8.1955 5.1060 1.0083 O 0 0 0 0 0 0 6.5035 3.6183 0.2242 C 0 0 0 0 0 0 5.0644 4.1867 0.3048 C 0 0 0 0 0 0 4.0474 3.2723 -0.2886 N 0 0 0 0 0 0 3.4200 2.4231 0.5850 C 0 0 0 0 0 0 3.6881 2.3516 1.7870 O 0 0 0 0 0 0 2.3466 1.5343 0.0275 C 0 0 0 0 0 0 1.6141 0.6427 0.8417 C 0 0 0 0 0 0 0.6149 -0.1715 0.2705 C 0 0 0 0 0 0 0.3472 -0.0964 -1.1114 C 0 0 0 0 0 0 1.0772 0.7919 -1.9258 C 0 0 0 0 0 0 2.0740 1.6021 -1.3455 C 0 0 0 0 0 0 2.8272 2.4984 -2.1221 N 0 0 0 0 0 0 2.6447 2.5391 -3.1147 H 0 0 0 0 0 0 3.8030 3.3183 -1.6542 C 0 0 0 0 0 0 4.5887 4.2571 -2.7934 S 0 0 0 0 0 0 11.7923 10.1574 -1.8603 H 0 0 0 0 0 0 12.7723 8.9342 -2.7064 H 0 0 0 0 0 0 12.4846 10.5074 -3.4394 H 0 0 0 0 0 0 11.3700 7.9688 -1.0960 H 0 0 0 0 0 0 10.0031 6.2300 -0.1183 H 0 0 0 0 0 0 7.2722 6.4455 -3.4421 H 0 0 0 0 0 0 7.3860 8.6045 -6.3399 H 0 0 0 0 0 0 7.5083 6.9704 -5.7000 H 0 0 0 0 0 0 6.5918 8.2176 -4.8185 H 0 0 0 0 0 0 6.9934 4.8319 -1.8693 H 0 0 0 0 0 0 6.7324 3.0513 1.1279 H 0 0 0 0 0 0 6.6089 2.9162 -0.6035 H 0 0 0 0 0 0 5.0009 5.1765 -0.1509 H 0 0 0 0 0 0 4.8482 4.4169 1.3503 H 0 0 0 0 0 0 1.8174 0.5830 1.9024 H 0 0 0 0 0 0 0.0539 -0.8539 0.8939 H 0 0 0 0 0 0 -0.4194 -0.7220 -1.5461 H 0 0 0 0 0 0 0.8655 0.8422 -2.9844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02971472 > 21.8229 > 0.000157207 > 1 > ZINC02971472-2967 $$$$ ZINC02971474 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.5893 11.5386 -3.9632 C 0 0 0 0 0 0 10.4265 10.5828 -3.6910 C 0 0 0 0 0 0 10.9550 9.3766 -3.1602 O 0 0 0 0 0 0 10.0774 8.3677 -2.8284 C 0 0 0 0 0 0 10.6329 7.1912 -2.2898 C 0 0 0 0 0 0 9.8155 6.1060 -1.9206 C 0 0 0 0 0 0 8.4126 6.1852 -2.0809 C 0 0 0 0 0 0 7.8530 7.3571 -2.6298 C 0 0 0 0 0 0 8.6732 8.4411 -2.9976 C 0 0 0 0 0 0 7.5179 5.1323 -1.7525 N 0 0 0 0 0 0 7.7026 4.0718 -0.9476 C 0 0 0 0 0 0 8.7323 3.8273 -0.3252 O 0 0 0 0 0 0 6.5066 3.1285 -0.8173 C 0 0 0 0 0 0 5.4493 3.6649 0.1796 C 0 0 0 0 0 0 4.0585 3.2738 -0.1878 N 0 0 0 0 0 0 3.5736 2.1410 0.4116 C 0 0 0 0 0 0 4.2324 1.4307 1.1753 O 0 0 0 0 0 0 2.1546 1.7571 0.1080 C 0 0 0 0 0 0 1.5425 0.6267 0.6929 C 0 0 0 0 0 0 0.2063 0.3078 0.3759 C 0 0 0 0 0 0 -0.5182 1.1157 -0.5238 C 0 0 0 0 0 0 0.0906 2.2436 -1.1091 C 0 0 0 0 0 0 1.4269 2.5544 -0.7857 C 0 0 0 0 0 0 2.0724 3.6675 -1.3496 N 0 0 0 0 0 0 1.5569 4.2361 -2.0062 H 0 0 0 0 0 0 3.3516 4.0470 -1.0983 C 0 0 0 0 0 0 3.9040 5.3841 -1.9366 S 0 0 0 0 0 0 12.1370 11.7561 -3.0460 H 0 0 0 0 0 0 12.2903 11.1055 -4.6769 H 0 0 0 0 0 0 11.2318 12.4830 -4.3734 H 0 0 0 0 0 0 9.8880 10.3866 -4.6195 H 0 0 0 0 0 0 9.7341 11.0399 -2.9823 H 0 0 0 0 0 0 11.7025 7.1195 -2.1594 H 0 0 0 0 0 0 10.2895 5.2216 -1.5223 H 0 0 0 0 0 0 6.7843 7.4385 -2.7682 H 0 0 0 0 0 0 8.1985 9.3184 -3.4082 H 0 0 0 0 0 0 6.5792 5.2340 -2.1120 H 0 0 0 0 0 0 6.8556 2.1451 -0.4984 H 0 0 0 0 0 0 6.0821 2.9868 -1.8116 H 0 0 0 0 0 0 5.5241 4.7479 0.2934 H 0 0 0 0 0 0 5.7215 3.3230 1.1804 H 0 0 0 0 0 0 2.0963 0.0051 1.3835 H 0 0 0 0 0 0 -0.2622 -0.5575 0.8239 H 0 0 0 0 0 0 -1.5423 0.8684 -0.7647 H 0 0 0 0 0 0 -0.4723 2.8568 -1.7983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02971474 > 12.1205 > 0.000138692 > 1 > ZINC02971474-2968 $$$$ ZINC02971612 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2339 12.1616 0.8573 C 0 0 0 0 0 0 -5.7191 10.7548 0.5059 C 0 0 0 0 0 0 -4.5939 9.8950 0.4475 O 0 0 0 0 0 0 -4.9378 8.5582 0.1266 C 0 0 0 0 0 0 -3.6509 7.7266 0.0914 C 0 0 0 0 0 0 -3.9117 6.2524 -0.2493 C 0 0 0 0 0 0 -2.6688 5.4929 -0.2753 N 0 0 0 0 0 0 -2.5995 4.1901 -0.5707 C 0 0 0 0 0 0 -3.5894 3.5047 -0.8151 O 0 0 0 0 0 0 -1.2303 3.5791 -0.5052 C 0 0 0 0 0 0 -0.0769 4.3222 -0.8561 C 0 0 0 0 0 0 1.1992 3.7241 -0.8045 C 0 0 0 0 0 0 1.3300 2.3747 -0.4117 C 0 0 0 0 0 0 0.1867 1.6369 -0.0828 C 0 0 0 0 0 0 -1.0919 2.2251 -0.1293 C 0 0 0 0 0 0 0.3563 0.2944 0.2920 N 0 0 0 0 0 0 -0.4665 -0.2486 0.5126 H 0 0 0 0 0 0 1.5447 -0.3580 0.3734 C 0 0 0 0 0 0 1.4664 -1.9556 0.8543 S 0 0 0 0 0 0 2.6764 0.3820 0.0631 N 0 0 0 0 0 0 2.6638 1.6883 -0.3456 C 0 0 0 0 0 0 3.6741 2.3320 -0.6456 O 0 0 0 0 0 0 3.9959 -0.2995 -0.0012 C 0 0 0 0 0 0 4.2391 -1.0084 -1.3022 C 0 0 0 0 0 0 5.1802 -1.9131 -1.7078 C 0 0 0 0 0 0 4.8887 -2.2175 -3.0663 C 0 0 0 0 0 0 3.7914 -1.4730 -3.3926 C 0 0 0 0 0 0 3.3843 -0.7286 -2.3296 O 0 0 0 0 0 0 -4.7242 12.1689 1.8209 H 0 0 0 0 0 0 -4.5357 12.5320 0.1065 H 0 0 0 0 0 0 -6.0684 12.8606 0.9135 H 0 0 0 0 0 0 -6.2371 10.7674 -0.4544 H 0 0 0 0 0 0 -6.4256 10.4043 1.2600 H 0 0 0 0 0 0 -5.4383 8.5207 -0.8424 H 0 0 0 0 0 0 -5.6262 8.1573 0.8726 H 0 0 0 0 0 0 -3.1556 7.8009 1.0604 H 0 0 0 0 0 0 -2.9696 8.1610 -0.6414 H 0 0 0 0 0 0 -4.4030 6.1715 -1.2210 H 0 0 0 0 0 0 -4.5876 5.8093 0.4847 H 0 0 0 0 0 0 -1.8115 5.9629 -0.0326 H 0 0 0 0 0 0 -0.1590 5.3497 -1.1810 H 0 0 0 0 0 0 2.0760 4.2968 -1.0749 H 0 0 0 0 0 0 -1.9731 1.6489 0.1190 H 0 0 0 0 0 0 4.8201 0.3947 0.1701 H 0 0 0 0 0 0 4.1202 -1.0021 0.8228 H 0 0 0 0 0 0 5.9791 -2.3101 -1.0986 H 0 0 0 0 0 0 5.4146 -2.8960 -3.7222 H 0 0 0 0 0 0 3.2011 -1.3580 -4.2902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02971612 > -20.7714 > 8.86994e-05 > 1 > ZINC02971612-2969 $$$$ ZINC02971621 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.9828 -5.9808 3.1120 C 0 0 0 0 0 0 2.6050 -6.0855 1.7446 C 0 0 0 0 0 0 2.3312 -4.8156 1.3193 C 0 0 0 0 0 0 2.5108 -3.9295 2.3425 O 0 0 0 0 0 0 2.9088 -4.6532 3.4230 C 0 0 0 0 0 0 1.8845 -4.2527 0.0010 C 0 0 0 0 0 0 1.9922 -2.7721 -0.0765 N 0 0 0 0 0 0 0.8742 -2.0765 0.2973 C 0 0 0 0 0 0 -0.2091 -2.6000 0.5754 O 0 0 0 0 0 0 0.9817 -0.5798 0.3493 C 0 0 0 0 0 0 -0.1112 0.2391 0.7065 C 0 0 0 0 0 0 0.0419 1.6403 0.7459 C 0 0 0 0 0 0 1.2852 2.2339 0.4179 C 0 0 0 0 0 0 2.3777 1.4066 0.0779 C 0 0 0 0 0 0 2.2148 0.0083 0.0435 C 0 0 0 0 0 0 3.2812 -0.8399 -0.2957 N 0 0 0 0 0 0 4.1784 -0.4227 -0.4991 H 0 0 0 0 0 0 3.2209 -2.1951 -0.3626 C 0 0 0 0 0 0 4.6363 -2.9657 -0.8017 S 0 0 0 0 0 0 1.4750 3.7216 0.4709 C 0 0 0 0 0 0 2.5682 4.2106 0.7459 O 0 0 0 0 0 0 0.4038 4.4515 0.1365 N 0 0 0 0 0 0 0.3612 5.9087 0.0970 C 0 0 0 0 0 0 -0.0624 6.4885 1.4630 C 0 0 0 0 0 0 -1.3884 7.2251 1.2368 C 0 0 0 0 0 0 -1.9486 6.6535 -0.0634 C 0 0 0 0 0 0 -0.7050 6.3758 -0.9052 C 0 0 0 0 0 0 3.2729 -6.7760 3.7832 H 0 0 0 0 0 0 2.5443 -6.9805 1.1427 H 0 0 0 0 0 0 3.0950 -4.0800 4.3198 H 0 0 0 0 0 0 0.8669 -4.5964 -0.1913 H 0 0 0 0 0 0 2.4391 -4.7336 -0.8048 H 0 0 0 0 0 0 -1.0630 -0.2082 0.9593 H 0 0 0 0 0 0 -0.7994 2.2496 1.0441 H 0 0 0 0 0 0 3.3343 1.8562 -0.1523 H 0 0 0 0 0 0 -0.4324 3.9525 -0.1182 H 0 0 0 0 0 0 1.3380 6.2968 -0.2017 H 0 0 0 0 0 0 -0.1927 5.7010 2.2070 H 0 0 0 0 0 0 0.6964 7.1661 1.8573 H 0 0 0 0 0 0 -1.1956 8.2918 1.1119 H 0 0 0 0 0 0 -2.0775 7.1132 2.0747 H 0 0 0 0 0 0 -2.6463 7.3330 -0.5546 H 0 0 0 0 0 0 -2.4775 5.7211 0.1387 H 0 0 0 0 0 0 -0.3752 7.3069 -1.3695 H 0 0 0 0 0 0 -0.8894 5.6665 -1.7134 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02971621 > -5.64124 > 7.92735e-05 > 1 > ZINC02971621-2970 $$$$ ZINC02971796 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.3284 5.8155 -9.6100 C 0 0 0 0 0 0 8.8172 5.3203 -8.3815 O 0 0 0 0 0 0 8.8857 6.1322 -7.2703 C 0 0 0 0 0 0 9.4424 7.4329 -7.2696 C 0 0 0 0 0 0 9.4749 8.1941 -6.0865 C 0 0 0 0 0 0 8.9507 7.6733 -4.8789 C 0 0 0 0 0 0 8.3902 6.3771 -4.8745 C 0 0 0 0 0 0 8.3645 5.6158 -6.0682 C 0 0 0 0 0 0 7.8891 5.9303 -3.6216 N 0 0 0 0 0 0 7.2371 4.8048 -3.2895 C 0 0 0 0 0 0 6.9483 3.9038 -4.0732 O 0 0 0 0 0 0 6.8425 4.6760 -1.8157 C 0 0 0 0 0 0 5.4503 4.0484 -1.6293 C 0 0 0 0 0 0 5.0198 3.9944 -0.1484 C 0 0 0 0 0 0 3.6578 3.4167 0.0144 N 0 0 0 0 0 0 3.6007 2.0586 0.1901 C 0 0 0 0 0 0 4.5929 1.3250 0.2238 O 0 0 0 0 0 0 2.2416 1.4422 0.3532 C 0 0 0 0 0 0 2.0661 0.0543 0.5471 C 0 0 0 0 0 0 0.7683 -0.4766 0.6941 C 0 0 0 0 0 0 -0.3531 0.3763 0.6474 C 0 0 0 0 0 0 -0.1802 1.7612 0.4535 C 0 0 0 0 0 0 1.1213 2.2823 0.3077 C 0 0 0 0 0 0 1.3379 3.6560 0.1116 N 0 0 0 0 0 0 0.5347 4.2664 0.0692 H 0 0 0 0 0 0 2.5494 4.2505 -0.0391 C 0 0 0 0 0 0 2.5244 5.9046 -0.2697 S 0 0 0 0 0 0 8.9511 8.3604 -3.6801 O 0 0 0 0 0 0 9.4820 9.6776 -3.6604 C 0 0 0 0 0 0 8.7962 6.7121 -9.9307 H 0 0 0 0 0 0 10.3951 6.0322 -9.5394 H 0 0 0 0 0 0 9.1965 5.0598 -10.3843 H 0 0 0 0 0 0 9.8538 7.8708 -8.1657 H 0 0 0 0 0 0 9.9112 9.1792 -6.1348 H 0 0 0 0 0 0 7.9487 4.6208 -6.0935 H 0 0 0 0 0 0 8.0369 6.5953 -2.8776 H 0 0 0 0 0 0 6.8640 5.6589 -1.3436 H 0 0 0 0 0 0 7.5952 4.0666 -1.3149 H 0 0 0 0 0 0 5.4510 3.0399 -2.0474 H 0 0 0 0 0 0 4.7230 4.6170 -2.2111 H 0 0 0 0 0 0 5.1005 4.9831 0.3035 H 0 0 0 0 0 0 5.7621 3.4240 0.4139 H 0 0 0 0 0 0 2.9249 -0.6022 0.5816 H 0 0 0 0 0 0 0.6341 -1.5392 0.8416 H 0 0 0 0 0 0 -1.3467 -0.0336 0.7595 H 0 0 0 0 0 0 -1.0452 2.4081 0.4178 H 0 0 0 0 0 0 9.3975 10.0846 -2.6528 H 0 0 0 0 0 0 10.5387 9.6859 -3.9309 H 0 0 0 0 0 0 8.9312 10.3400 -4.3297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02971796 > 8.53249 > 0.000112582 > 1 > ZINC02971796-2971 $$$$ ZINC02971846 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2671 -1.4996 4.4874 C 0 0 0 0 0 0 -2.3956 -0.1412 4.0953 O 0 0 0 0 0 0 -2.7693 0.1354 2.7962 C 0 0 0 0 0 0 -3.1082 -0.8655 1.8508 C 0 0 0 0 0 0 -3.4922 -0.5162 0.5432 C 0 0 0 0 0 0 -3.5469 0.8356 0.1644 C 0 0 0 0 0 0 -3.2134 1.8373 1.0931 C 0 0 0 0 0 0 -2.8161 1.4966 2.4081 C 0 0 0 0 0 0 -2.4490 2.5700 3.4395 C 0 0 0 0 0 0 -2.2217 3.9453 2.9148 N 0 0 0 0 0 0 -3.2919 4.7969 2.9844 C 0 0 0 0 0 0 -4.3818 4.5054 3.4846 O 0 0 0 0 0 0 -3.1144 6.1718 2.4081 C 0 0 0 0 0 0 -4.1451 7.1358 2.4362 C 0 0 0 0 0 0 -3.9315 8.4120 1.8756 C 0 0 0 0 0 0 -2.6828 8.7374 1.2924 C 0 0 0 0 0 0 -1.6627 7.7620 1.2540 C 0 0 0 0 0 0 -1.8868 6.4902 1.8153 C 0 0 0 0 0 0 -0.8903 5.5016 1.7969 N 0 0 0 0 0 0 -0.0052 5.7219 1.3621 H 0 0 0 0 0 0 -1.0060 4.2538 2.3203 C 0 0 0 0 0 0 0.3434 3.2812 2.1783 S 0 0 0 0 0 0 -2.4398 10.0832 0.6742 C 0 0 0 0 0 0 -1.6668 10.2140 -0.2719 O 0 0 0 0 0 0 -3.0586 11.1108 1.2683 N 0 0 0 0 0 0 -2.9375 12.5074 0.8663 C 0 0 0 0 0 0 -1.7867 13.2045 1.6220 C 0 0 0 0 0 0 -2.4226 14.3212 2.4589 C 0 0 0 0 0 0 -3.8963 13.9414 2.5814 C 0 0 0 0 0 0 -4.2132 13.2750 1.2442 C 0 0 0 0 0 0 -3.2221 -2.0233 4.4282 H 0 0 0 0 0 0 -1.9317 -1.5437 5.5235 H 0 0 0 0 0 0 -1.5274 -2.0221 3.8794 H 0 0 0 0 0 0 -3.0843 -1.9138 2.1040 H 0 0 0 0 0 0 -3.7478 -1.2874 -0.1686 H 0 0 0 0 0 0 -3.8453 1.1049 -0.8385 H 0 0 0 0 0 0 -3.2685 2.8664 0.7751 H 0 0 0 0 0 0 -3.2246 2.5439 4.2069 H 0 0 0 0 0 0 -1.5717 2.2361 3.9951 H 0 0 0 0 0 0 -5.1016 6.8936 2.8796 H 0 0 0 0 0 0 -4.7397 9.1296 1.8865 H 0 0 0 0 0 0 -0.7147 8.0014 0.7910 H 0 0 0 0 0 0 -3.6228 10.9045 2.0760 H 0 0 0 0 0 0 -2.7824 12.5671 -0.2138 H 0 0 0 0 0 0 -1.2556 12.5059 2.2706 H 0 0 0 0 0 0 -1.0472 13.6099 0.9299 H 0 0 0 0 0 0 -2.3345 15.2699 1.9272 H 0 0 0 0 0 0 -1.9397 14.4439 3.4292 H 0 0 0 0 0 0 -4.5360 14.8010 2.7854 H 0 0 0 0 0 0 -4.0288 13.2265 3.3946 H 0 0 0 0 0 0 -4.3991 14.0486 0.4971 H 0 0 0 0 0 0 -5.1069 12.6503 1.2829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02971846 > 9.61484 > 0.000170688 > 1 > ZINC02971846-2972 $$$$ ZINC02971873 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3216 0.2626 0.3529 C 0 0 0 0 0 0 -0.3323 0.8737 -0.7362 C 0 0 0 0 0 0 0.2798 1.9438 -1.4184 C 0 0 0 0 0 0 1.5481 2.3954 -1.0011 C 0 0 0 0 0 0 2.2054 1.7941 0.0808 C 0 0 0 0 0 0 1.5902 0.7211 0.7627 C 0 0 0 0 0 0 3.5541 2.3208 0.4765 C 0 0 0 0 0 0 4.1537 1.7811 1.4099 O 0 0 0 0 0 0 4.0450 3.3845 -0.2343 N 0 0 0 0 0 0 3.4115 3.9613 -1.3263 C 0 0 0 0 0 0 3.9857 5.1967 -2.2955 S 0 0 0 0 0 0 2.1948 3.4568 -1.6559 N 0 0 0 0 0 0 1.7321 3.8832 -2.4459 H 0 0 0 0 0 0 5.3581 3.9251 0.2189 C 0 0 0 0 0 0 6.5547 3.3245 -0.5597 C 0 0 0 0 0 0 7.7098 4.3174 -0.6897 C 0 0 0 0 0 0 8.6633 4.2337 0.0795 O 0 0 0 0 0 0 7.5759 5.2350 -1.6626 N 0 0 0 0 0 0 8.4493 6.2889 -2.0411 C 0 0 0 0 0 0 9.8305 6.3280 -1.7027 C 0 0 0 0 0 0 10.6483 7.3981 -2.1274 C 0 0 0 0 0 0 10.0668 8.4184 -2.8977 C 0 0 0 0 0 0 8.7223 8.3821 -3.2397 C 0 0 0 0 0 0 7.8925 7.3261 -2.8266 C 0 0 0 0 0 0 8.3286 9.5762 -4.0648 C 0 0 0 0 0 0 9.6767 10.2722 -4.3721 C 0 0 0 0 0 0 10.7471 9.6407 -3.4492 C 0 0 0 0 0 0 -0.1493 -0.5586 0.8751 H 0 0 0 0 0 0 -1.3047 0.5197 -1.0479 H 0 0 0 0 0 0 -0.2286 2.4058 -2.2527 H 0 0 0 0 0 0 2.0899 0.2505 1.5986 H 0 0 0 0 0 0 5.3599 5.0155 0.1699 H 0 0 0 0 0 0 5.5265 3.7559 1.2846 H 0 0 0 0 0 0 6.9096 2.4212 -0.0611 H 0 0 0 0 0 0 6.2633 3.0166 -1.5643 H 0 0 0 0 0 0 6.6869 5.2208 -2.1420 H 0 0 0 0 0 0 10.2868 5.5415 -1.1210 H 0 0 0 0 0 0 11.6957 7.4263 -1.8655 H 0 0 0 0 0 0 6.8479 7.3190 -3.1033 H 0 0 0 0 0 0 7.8010 9.2784 -4.9716 H 0 0 0 0 0 0 7.6752 10.2203 -3.4754 H 0 0 0 0 0 0 9.9459 10.0509 -5.4056 H 0 0 0 0 0 0 9.6250 11.3574 -4.2820 H 0 0 0 0 0 0 11.0066 10.3087 -2.6272 H 0 0 0 0 0 0 11.6579 9.3805 -3.9895 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02971873 > 25.0968 > 0.000108939 > 1 > ZINC02971873-2973 $$$$ ZINC02971881 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 12.0363 9.6434 -1.2856 C 0 0 0 0 0 0 11.2131 8.5816 -0.8269 O 0 0 0 0 0 0 10.2183 8.1189 -1.6607 C 0 0 0 0 0 0 9.9726 8.6223 -2.9603 C 0 0 0 0 0 0 8.9381 8.0859 -3.7496 C 0 0 0 0 0 0 8.1249 7.0382 -3.2555 C 0 0 0 0 0 0 8.3600 6.5383 -1.9567 C 0 0 0 0 0 0 9.4074 7.0766 -1.1712 C 0 0 0 0 0 0 7.5026 5.4855 -1.5398 N 0 0 0 0 0 0 7.3329 4.9273 -0.3312 C 0 0 0 0 0 0 7.9338 5.2516 0.6891 O 0 0 0 0 0 0 6.2927 3.8101 -0.2614 C 0 0 0 0 0 0 4.8801 4.3641 0.0398 C 0 0 0 0 0 0 3.7957 3.4440 -0.4054 N 0 0 0 0 0 0 3.3199 2.5730 0.5391 C 0 0 0 0 0 0 3.7653 2.4903 1.6866 O 0 0 0 0 0 0 2.1892 1.6720 0.1351 C 0 0 0 0 0 0 1.6022 0.7560 1.0356 C 0 0 0 0 0 0 0.5420 -0.0691 0.6080 C 0 0 0 0 0 0 0.0683 0.0195 -0.7168 C 0 0 0 0 0 0 0.6529 0.9321 -1.6171 C 0 0 0 0 0 0 1.7121 1.7530 -1.1800 C 0 0 0 0 0 0 2.3249 2.6738 -2.0461 N 0 0 0 0 0 0 1.9954 2.7263 -2.9992 H 0 0 0 0 0 0 3.3459 3.5061 -1.7170 C 0 0 0 0 0 0 3.9279 4.4775 -2.9459 S 0 0 0 0 0 0 7.0990 6.4558 -3.9725 O 0 0 0 0 0 0 6.7493 7.0174 -5.2282 C 0 0 0 0 0 0 12.5939 9.3581 -2.1786 H 0 0 0 0 0 0 11.4512 10.5400 -1.4940 H 0 0 0 0 0 0 12.7610 9.8958 -0.5117 H 0 0 0 0 0 0 10.5678 9.4191 -3.3785 H 0 0 0 0 0 0 8.7914 8.4955 -4.7365 H 0 0 0 0 0 0 9.6155 6.7022 -0.1809 H 0 0 0 0 0 0 6.8779 5.1683 -2.2689 H 0 0 0 0 0 0 6.5871 3.0957 0.5089 H 0 0 0 0 0 0 6.3130 3.2632 -1.2045 H 0 0 0 0 0 0 4.7495 5.3562 -0.3958 H 0 0 0 0 0 0 4.8187 4.5824 1.1082 H 0 0 0 0 0 0 1.9641 0.6861 2.0526 H 0 0 0 0 0 0 0.0927 -0.7701 1.2975 H 0 0 0 0 0 0 -0.7444 -0.6145 -1.0415 H 0 0 0 0 0 0 0.2840 0.9930 -2.6310 H 0 0 0 0 0 0 7.5628 6.9206 -5.9482 H 0 0 0 0 0 0 5.8875 6.4848 -5.6305 H 0 0 0 0 0 0 6.4719 8.0681 -5.1327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02971881 > 12.3522 > 0.00013125 > 1 > ZINC02971881-2974 $$$$ ZINC02972089 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8918 -1.0171 7.7139 C 0 0 0 0 0 0 3.2848 -0.8615 6.4401 O 0 0 0 0 0 0 2.1667 -0.0615 6.3431 C 0 0 0 0 0 0 1.5975 0.6440 7.4314 C 0 0 0 0 0 0 0.4591 1.4484 7.2377 C 0 0 0 0 0 0 -0.1249 1.5548 5.9622 C 0 0 0 0 0 0 0.4181 0.8501 4.8681 C 0 0 0 0 0 0 1.5709 0.0520 5.0701 C 0 0 0 0 0 0 -0.2145 1.0225 3.6054 N 0 0 0 0 0 0 -0.1439 0.2530 2.5053 C 0 0 0 0 0 0 0.4934 -0.7942 2.4255 O 0 0 0 0 0 0 -0.9490 0.7387 1.2971 C 0 0 0 0 0 0 -0.1958 0.5412 -0.0295 C 0 0 0 0 0 0 -0.9721 1.1027 -1.2394 C 0 0 0 0 0 0 -0.2136 0.9431 -2.5100 N 0 0 0 0 0 0 -0.4413 -0.2181 -3.2016 C 0 0 0 0 0 0 -1.2226 -1.0992 -2.8314 O 0 0 0 0 0 0 0.3106 -0.4129 -4.4862 C 0 0 0 0 0 0 0.1478 -1.5680 -5.2825 C 0 0 0 0 0 0 0.8780 -1.7046 -6.4808 C 0 0 0 0 0 0 1.7698 -0.6899 -6.8839 C 0 0 0 0 0 0 1.9340 0.4629 -6.0907 C 0 0 0 0 0 0 1.1994 0.5902 -4.8945 C 0 0 0 0 0 0 1.3342 1.7222 -4.0741 N 0 0 0 0 0 0 1.9795 2.4452 -4.3578 H 0 0 0 0 0 0 0.6726 1.9349 -2.9076 C 0 0 0 0 0 0 1.0269 3.3643 -2.1194 S 0 0 0 0 0 0 4.2561 -0.0645 8.1007 H 0 0 0 0 0 0 3.2017 -1.4606 8.4329 H 0 0 0 0 0 0 4.7482 -1.6852 7.6243 H 0 0 0 0 0 0 2.0180 0.5882 8.4236 H 0 0 0 0 0 0 0.0331 1.9863 8.0718 H 0 0 0 0 0 0 -0.9983 2.1779 5.8363 H 0 0 0 0 0 0 2.0289 -0.4841 4.2526 H 0 0 0 0 0 0 -0.8342 1.8124 3.5350 H 0 0 0 0 0 0 -1.1967 1.7935 1.4202 H 0 0 0 0 0 0 -1.8915 0.1909 1.2742 H 0 0 0 0 0 0 -0.0036 -0.5230 -0.1802 H 0 0 0 0 0 0 0.7830 1.0181 0.0425 H 0 0 0 0 0 0 -1.9449 0.6096 -1.2936 H 0 0 0 0 0 0 -1.2515 2.1409 -1.0592 H 0 0 0 0 0 0 -0.5346 -2.3485 -4.9744 H 0 0 0 0 0 0 0.7540 -2.5892 -7.0897 H 0 0 0 0 0 0 2.3288 -0.7978 -7.8024 H 0 0 0 0 0 0 2.6206 1.2356 -6.4063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02972089 > 16.4489 > 0.000147091 > 1 > ZINC02972089-2975 $$$$ ZINC02972110 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0963 -0.0950 0.2970 C 0 0 0 0 0 0 -0.7848 0.9722 0.5654 C 0 0 0 0 0 0 -0.2995 2.2940 0.6151 C 0 0 0 0 0 0 1.0713 2.5366 0.3946 C 0 0 0 0 0 0 1.9544 1.4821 0.1276 C 0 0 0 0 0 0 1.4658 0.1579 0.0777 C 0 0 0 0 0 0 3.4024 1.8064 -0.0993 C 0 0 0 0 0 0 4.1867 0.8842 -0.3410 O 0 0 0 0 0 0 3.7711 3.1242 -0.0209 N 0 0 0 0 0 0 2.8972 4.1719 0.2347 C 0 0 0 0 0 0 3.2539 5.8012 0.3248 S 0 0 0 0 0 0 1.5960 3.8388 0.4339 N 0 0 0 0 0 0 0.9638 4.6045 0.6173 H 0 0 0 0 0 0 5.2130 3.4110 -0.2534 C 0 0 0 0 0 0 5.5134 3.6899 -1.7413 C 0 0 0 0 0 0 6.9925 4.0316 -1.9892 C 0 0 0 0 0 0 7.2748 4.3838 -3.4521 C 0 0 0 0 0 0 6.7463 3.7256 -4.3453 O 0 0 0 0 0 0 8.1206 5.4086 -3.6549 N 0 0 0 0 0 0 8.5834 5.9709 -4.8786 C 0 0 0 0 0 0 7.8316 5.8862 -6.0747 C 0 0 0 0 0 0 8.2968 6.4891 -7.2554 C 0 0 0 0 0 0 9.5111 7.1942 -7.2525 C 0 0 0 0 0 0 10.2686 7.3032 -6.0697 C 0 0 0 0 0 0 9.8112 6.6865 -4.8741 C 0 0 0 0 0 0 10.6229 6.8037 -3.5823 C 0 0 0 0 0 0 12.0606 7.3032 -3.7803 C 0 0 0 0 0 0 12.1076 8.4865 -4.7473 C 0 0 0 0 0 0 11.5785 8.0769 -6.1257 C 0 0 0 0 0 0 -0.2777 -1.1086 0.2579 H 0 0 0 0 0 0 -1.8342 0.7753 0.7322 H 0 0 0 0 0 0 -0.9818 3.1066 0.8204 H 0 0 0 0 0 0 2.1397 -0.6623 -0.1296 H 0 0 0 0 0 0 5.5692 4.2357 0.3640 H 0 0 0 0 0 0 5.8412 2.5841 0.0840 H 0 0 0 0 0 0 5.2393 2.8187 -2.3395 H 0 0 0 0 0 0 4.8931 4.5120 -2.1018 H 0 0 0 0 0 0 7.2857 4.8631 -1.3475 H 0 0 0 0 0 0 7.6206 3.1828 -1.7172 H 0 0 0 0 0 0 8.5271 5.8021 -2.8236 H 0 0 0 0 0 0 6.8840 5.3698 -6.1070 H 0 0 0 0 0 0 7.7155 6.4131 -8.1626 H 0 0 0 0 0 0 9.8591 7.6548 -8.1660 H 0 0 0 0 0 0 10.6584 5.8384 -3.0760 H 0 0 0 0 0 0 10.0922 7.4910 -2.9225 H 0 0 0 0 0 0 12.6700 6.4941 -4.1858 H 0 0 0 0 0 0 12.5016 7.5699 -2.8194 H 0 0 0 0 0 0 13.1229 8.8743 -4.8357 H 0 0 0 0 0 0 11.4972 9.2985 -4.3496 H 0 0 0 0 0 0 12.3135 7.4453 -6.6264 H 0 0 0 0 0 0 11.4538 8.9631 -6.7495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02972110 > 14.8429 > 0.000118318 > 1 > ZINC02972110-2976 $$$$ ZINC02973370 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.5559 2.2276 9.6193 C 0 0 0 0 0 0 -5.4546 1.1812 9.3785 C 0 0 0 0 0 0 -5.9402 -0.2111 9.8105 C 0 0 0 0 0 0 -4.9702 1.1596 7.9143 C 0 0 0 0 0 0 -4.2322 2.4379 7.4812 C 0 0 0 0 0 0 -3.7434 2.3152 6.1157 N 0 0 0 0 0 0 -3.0647 3.2736 5.4753 C 0 0 0 0 0 0 -2.7599 4.3433 5.9985 O 0 0 0 0 0 0 -2.6195 2.9266 4.0841 C 0 0 0 0 0 0 -1.4053 3.4459 3.5866 C 0 0 0 0 0 0 -0.9741 3.1337 2.2828 C 0 0 0 0 0 0 -1.7568 2.3019 1.4542 C 0 0 0 0 0 0 -2.9852 1.8057 1.9375 C 0 0 0 0 0 0 -3.4158 2.1160 3.2420 C 0 0 0 0 0 0 -1.2914 1.9526 0.0432 C 0 0 0 0 0 0 -0.0005 1.2122 -0.0041 N 0 0 0 0 0 0 1.1195 1.9667 -0.2345 C 0 0 0 0 0 0 1.1023 3.1780 -0.4714 O 0 0 0 0 0 0 2.4458 1.2647 -0.1896 C 0 0 0 0 0 0 3.6620 1.9433 -0.4253 C 0 0 0 0 0 0 4.8826 1.2403 -0.3653 C 0 0 0 0 0 0 4.8900 -0.1380 -0.0697 C 0 0 0 0 0 0 3.6780 -0.8167 0.1662 C 0 0 0 0 0 0 2.4631 -0.1048 0.1035 C 0 0 0 0 0 0 1.2328 -0.7426 0.3282 N 0 0 0 0 0 0 1.2365 -1.7308 0.5362 H 0 0 0 0 0 0 0.0132 -0.1474 0.2755 C 0 0 0 0 0 0 -1.2916 -1.1590 0.5290 S 0 0 0 0 0 0 -7.4214 2.0509 8.9797 H 0 0 0 0 0 0 -6.9006 2.2028 10.6537 H 0 0 0 0 0 0 -6.2020 3.2408 9.4290 H 0 0 0 0 0 0 -4.6042 1.4375 10.0129 H 0 0 0 0 0 0 -5.1528 -0.9577 9.7003 H 0 0 0 0 0 0 -6.2454 -0.2153 10.8576 H 0 0 0 0 0 0 -6.7937 -0.5382 9.2156 H 0 0 0 0 0 0 -5.8181 0.9788 7.2517 H 0 0 0 0 0 0 -4.2955 0.3122 7.7822 H 0 0 0 0 0 0 -3.3895 2.6337 8.1471 H 0 0 0 0 0 0 -4.8911 3.3054 7.5392 H 0 0 0 0 0 0 -3.8940 1.4506 5.6217 H 0 0 0 0 0 0 -0.8014 4.0895 4.2115 H 0 0 0 0 0 0 -0.0441 3.5494 1.9233 H 0 0 0 0 0 0 -3.6007 1.1758 1.3108 H 0 0 0 0 0 0 -4.3661 1.7323 3.5828 H 0 0 0 0 0 0 -1.2617 2.8857 -0.5221 H 0 0 0 0 0 0 -2.0723 1.3968 -0.4773 H 0 0 0 0 0 0 3.6598 3.0012 -0.6502 H 0 0 0 0 0 0 5.8135 1.7599 -0.5452 H 0 0 0 0 0 0 5.8272 -0.6741 -0.0237 H 0 0 0 0 0 0 3.6922 -1.8734 0.3922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02973370 > 0.630301 > 8.37379e-05 > 1 > ZINC02973370-2977 $$$$ ZINC02973501 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8925 0.8797 -2.0929 C 0 0 0 0 0 0 2.5497 1.0118 -0.6028 C 0 0 0 0 0 0 3.5845 1.8682 0.1427 C 0 0 0 0 0 0 1.2168 1.5858 -0.4558 N 0 0 0 0 0 0 0.3579 1.3153 0.5366 C 0 0 0 0 0 0 0.5957 0.5142 1.4384 O 0 0 0 0 0 0 -0.9713 2.0065 0.4385 C 0 0 0 0 0 0 -1.0774 3.3185 -0.0785 C 0 0 0 0 0 0 -2.3310 3.9566 -0.1498 C 0 0 0 0 0 0 -3.4929 3.3023 0.3097 C 0 0 0 0 0 0 -3.3875 1.9962 0.8330 C 0 0 0 0 0 0 -2.1347 1.3569 0.9027 C 0 0 0 0 0 0 -4.8471 4.0036 0.2444 C 0 0 0 0 0 0 -5.4153 4.3408 1.5789 N 0 0 0 0 0 0 -6.2768 3.4209 2.1157 C 0 0 0 0 0 0 -6.6682 2.4101 1.5245 O 0 0 0 0 0 0 -6.7700 3.6692 3.5118 C 0 0 0 0 0 0 -7.6598 2.7876 4.1615 C 0 0 0 0 0 0 -8.0893 3.0620 5.4762 C 0 0 0 0 0 0 -7.6341 4.2198 6.1553 C 0 0 0 0 0 0 -6.7428 5.0961 5.4948 C 0 0 0 0 0 0 -6.3201 4.8122 4.1817 C 0 0 0 0 0 0 -5.4382 5.6663 3.5012 N 0 0 0 0 0 0 -5.1128 6.4958 3.9771 H 0 0 0 0 0 0 -4.9812 5.4844 2.2353 C 0 0 0 0 0 0 -3.9844 6.6902 1.6507 S 0 0 0 0 0 0 -8.0666 4.5409 7.5456 C 0 0 0 0 0 0 -7.6928 5.5431 8.1566 O 0 0 0 0 0 0 -8.9055 3.6260 8.0621 O 0 0 0 0 0 0 -9.3962 3.8019 9.3796 C 0 0 0 0 0 0 2.9134 1.8500 -2.5903 H 0 0 0 0 0 0 3.8719 0.4192 -2.2276 H 0 0 0 0 0 0 2.1657 0.2521 -2.6104 H 0 0 0 0 0 0 2.5557 0.0089 -0.1690 H 0 0 0 0 0 0 3.3517 1.9258 1.2070 H 0 0 0 0 0 0 4.5838 1.4412 0.0530 H 0 0 0 0 0 0 3.6212 2.8861 -0.2464 H 0 0 0 0 0 0 0.8883 2.2152 -1.1701 H 0 0 0 0 0 0 -0.1998 3.8539 -0.4096 H 0 0 0 0 0 0 -2.3931 4.9619 -0.5422 H 0 0 0 0 0 0 -4.2646 1.4710 1.1818 H 0 0 0 0 0 0 -2.0641 0.3589 1.3129 H 0 0 0 0 0 0 -4.7742 4.8879 -0.3894 H 0 0 0 0 0 0 -5.5126 3.3645 -0.3386 H 0 0 0 0 0 0 -8.0121 1.8998 3.6541 H 0 0 0 0 0 0 -8.7704 2.3715 5.9541 H 0 0 0 0 0 0 -6.3870 5.9833 6.0011 H 0 0 0 0 0 0 -10.0585 2.9774 9.6431 H 0 0 0 0 0 0 -8.5769 3.8248 10.0995 H 0 0 0 0 0 0 -9.9593 4.7323 9.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02973501 > -7.59406 > 0.000125351 > 1 > ZINC02973501-2978 $$$$ ZINC02973625 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2499 -1.3145 -0.4092 C 0 0 0 0 0 0 2.2916 -0.3261 -0.7473 O 0 0 0 0 0 0 2.4519 0.8689 0.0041 C 0 0 0 0 0 0 1.3754 1.8634 -0.4377 C 0 0 0 0 0 0 0.0745 1.2176 -0.3714 N 0 0 0 0 0 0 -1.0770 1.8227 -0.0691 C 0 0 0 0 0 0 -1.1624 3.0289 0.1528 O 0 0 0 0 0 0 -2.2940 0.9427 -0.0909 C 0 0 0 0 0 0 -2.2191 -0.4202 0.2797 C 0 0 0 0 0 0 -3.3729 -1.2276 0.2634 C 0 0 0 0 0 0 -4.6177 -0.6868 -0.1200 C 0 0 0 0 0 0 -4.6996 0.6789 -0.4652 C 0 0 0 0 0 0 -3.5464 1.4870 -0.4472 C 0 0 0 0 0 0 -5.8627 -1.5690 -0.1465 C 0 0 0 0 0 0 -6.4366 -1.7602 -1.5070 N 0 0 0 0 0 0 -7.4533 -0.9114 -1.8561 C 0 0 0 0 0 0 -7.9611 -0.0850 -1.0936 O 0 0 0 0 0 0 -7.9743 -0.9999 -3.2595 C 0 0 0 0 0 0 -9.0238 -0.1752 -3.7197 C 0 0 0 0 0 0 -9.4745 -0.2909 -5.0485 C 0 0 0 0 0 0 -8.8798 -1.2266 -5.9184 C 0 0 0 0 0 0 -7.8320 -2.0508 -5.4621 C 0 0 0 0 0 0 -7.3883 -1.9278 -4.1300 C 0 0 0 0 0 0 -6.3508 -2.7297 -3.6295 N 0 0 0 0 0 0 -5.9242 -3.4059 -4.2472 H 0 0 0 0 0 0 -5.8638 -2.6918 -2.3620 C 0 0 0 0 0 0 -4.6633 -3.8010 -2.0215 S 0 0 0 0 0 0 -10.8882 0.8170 -5.6717 Br 0 0 0 0 0 0 3.0838 -2.2076 -1.0118 H 0 0 0 0 0 0 4.2647 -0.9638 -0.6019 H 0 0 0 0 0 0 3.1712 -1.5989 0.6410 H 0 0 0 0 0 0 3.4440 1.2944 -0.1557 H 0 0 0 0 0 0 2.3517 0.6574 1.0703 H 0 0 0 0 0 0 1.5536 2.1843 -1.4646 H 0 0 0 0 0 0 1.4114 2.7565 0.1893 H 0 0 0 0 0 0 0.0571 0.2334 -0.5934 H 0 0 0 0 0 0 -1.2804 -0.8582 0.5862 H 0 0 0 0 0 0 -3.2950 -2.2696 0.5401 H 0 0 0 0 0 0 -5.6471 1.1224 -0.7342 H 0 0 0 0 0 0 -3.6216 2.5341 -0.7067 H 0 0 0 0 0 0 -5.6461 -2.5282 0.3250 H 0 0 0 0 0 0 -6.5798 -1.1319 0.5506 H 0 0 0 0 0 0 -9.4838 0.5466 -3.0591 H 0 0 0 0 0 0 -9.2315 -1.3084 -6.9366 H 0 0 0 0 0 0 -7.3817 -2.7658 -6.1359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02973625 > -20.669 > 0.000102323 > 1 > ZINC02973625-2979 $$$$ ZINC02975390 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.1641 -0.0392 8.8821 C 0 0 0 0 0 0 -7.4931 0.8304 7.9153 C 0 0 0 0 0 0 -6.6955 2.0709 7.5756 C 0 0 0 0 0 0 -6.2120 2.0016 6.2069 N 0 0 0 0 0 0 -5.5932 3.0076 5.5790 C 0 0 0 0 0 0 -5.3607 4.0900 6.1135 O 0 0 0 0 0 0 -5.1180 2.7032 4.1876 C 0 0 0 0 0 0 -3.9401 3.3090 3.7008 C 0 0 0 0 0 0 -3.4823 3.0387 2.3967 C 0 0 0 0 0 0 -4.2018 2.1623 1.5570 C 0 0 0 0 0 0 -5.3953 1.5784 2.0297 C 0 0 0 0 0 0 -5.8523 1.8469 3.3345 C 0 0 0 0 0 0 -3.7066 1.8585 0.1456 C 0 0 0 0 0 0 -2.3775 1.1884 0.1013 N 0 0 0 0 0 0 -1.2972 2.0063 -0.0991 C 0 0 0 0 0 0 -1.3770 3.2185 -0.3161 O 0 0 0 0 0 0 0.0646 1.3792 -0.0461 C 0 0 0 0 0 0 1.2416 2.1410 -0.2525 C 0 0 0 0 0 0 2.4737 1.4717 -0.1776 C 0 0 0 0 0 0 2.5522 0.1191 0.0877 C 0 0 0 0 0 0 1.4028 -0.6603 0.2966 C 0 0 0 0 0 0 0.1528 -0.0014 0.2243 C 0 0 0 0 0 0 -1.0473 -0.7050 0.4166 N 0 0 0 0 0 0 -0.9966 -1.6960 0.6066 H 0 0 0 0 0 0 -2.2956 -0.1738 0.3553 C 0 0 0 0 0 0 -3.5478 -1.2580 0.5685 S 0 0 0 0 0 0 3.8530 -0.2665 0.1033 O 0 0 0 0 0 0 4.6010 0.8936 -0.1603 C 0 0 0 0 0 0 3.7227 1.9758 -0.3362 O 0 0 0 0 0 0 -6.2803 0.1011 9.4881 H 0 0 0 0 0 0 -7.7758 -0.9070 9.0825 H 0 0 0 0 0 0 -8.3871 0.6583 7.3319 H 0 0 0 0 0 0 -5.8493 2.1832 8.2560 H 0 0 0 0 0 0 -7.3304 2.9499 7.7033 H 0 0 0 0 0 0 -6.2906 1.1277 5.7126 H 0 0 0 0 0 0 -3.3850 3.9873 4.3342 H 0 0 0 0 0 0 -2.5817 3.5210 2.0458 H 0 0 0 0 0 0 -5.9632 0.9132 1.3945 H 0 0 0 0 0 0 -6.7754 1.3955 3.6673 H 0 0 0 0 0 0 -3.7209 2.7999 -0.4065 H 0 0 0 0 0 0 -4.4530 1.2709 -0.3902 H 0 0 0 0 0 0 1.1991 3.2011 -0.4591 H 0 0 0 0 0 0 1.4869 -1.7172 0.5025 H 0 0 0 0 0 0 5.2693 1.0975 0.6774 H 0 0 0 0 0 0 5.1925 0.7513 -1.0657 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02975390 > 1.94063 > 5.44695e-05 > 1 > ZINC02975390-2980 $$$$ ZINC02975391 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.6478 -0.3903 9.8284 C 0 0 0 0 0 0 -7.9485 0.9097 9.4133 C 0 0 0 0 0 0 -7.4054 0.8550 7.9783 C 0 0 0 0 0 0 -6.7063 2.1591 7.5677 C 0 0 0 0 0 0 -6.2057 2.0706 6.2043 N 0 0 0 0 0 0 -5.5746 3.0672 5.5734 C 0 0 0 0 0 0 -5.3294 4.1482 6.1048 O 0 0 0 0 0 0 -5.1035 2.7526 4.1830 C 0 0 0 0 0 0 -3.9163 3.3395 3.6956 C 0 0 0 0 0 0 -3.4617 3.0588 2.3925 C 0 0 0 0 0 0 -4.1937 2.1910 1.5547 C 0 0 0 0 0 0 -5.3963 1.6266 2.0280 C 0 0 0 0 0 0 -5.8502 1.9054 3.3317 C 0 0 0 0 0 0 -3.7022 1.8757 0.1445 C 0 0 0 0 0 0 -2.3787 1.1946 0.1022 N 0 0 0 0 0 0 -1.2924 2.0022 -0.1076 C 0 0 0 0 0 0 -1.3629 3.2135 -0.3326 O 0 0 0 0 0 0 0.0644 1.3641 -0.0549 C 0 0 0 0 0 0 1.2469 2.1144 -0.2714 C 0 0 0 0 0 0 2.4737 1.4355 -0.1960 C 0 0 0 0 0 0 2.5420 0.0844 0.0793 C 0 0 0 0 0 0 1.3868 -0.6838 0.2984 C 0 0 0 0 0 0 0.1421 -0.0151 0.2256 C 0 0 0 0 0 0 -1.0631 -0.7072 0.4277 N 0 0 0 0 0 0 -1.0199 -1.6970 0.6252 H 0 0 0 0 0 0 -2.3072 -0.1661 0.3667 C 0 0 0 0 0 0 -3.5675 -1.2381 0.5932 S 0 0 0 0 0 0 3.8395 -0.3119 0.0931 O 0 0 0 0 0 0 4.5961 0.8398 -0.1821 C 0 0 0 0 0 0 3.7263 1.9279 -0.3630 O 0 0 0 0 0 0 -9.0220 -0.3210 10.8503 H 0 0 0 0 0 0 -9.4970 -0.6080 9.1798 H 0 0 0 0 0 0 -7.9649 -1.2393 9.7836 H 0 0 0 0 0 0 -7.1320 1.1156 10.1069 H 0 0 0 0 0 0 -8.6490 1.7406 9.5089 H 0 0 0 0 0 0 -8.2267 0.6484 7.2903 H 0 0 0 0 0 0 -6.7065 0.0219 7.8895 H 0 0 0 0 0 0 -5.8742 2.3728 8.2413 H 0 0 0 0 0 0 -7.3982 3.0004 7.6422 H 0 0 0 0 0 0 -6.3067 1.2018 5.7052 H 0 0 0 0 0 0 -3.3515 4.0111 4.3275 H 0 0 0 0 0 0 -2.5537 3.5266 2.0410 H 0 0 0 0 0 0 -5.9737 0.9684 1.3940 H 0 0 0 0 0 0 -6.7804 1.4691 3.6646 H 0 0 0 0 0 0 -3.7100 2.8143 -0.4125 H 0 0 0 0 0 0 -4.4536 1.2908 -0.3873 H 0 0 0 0 0 0 1.2125 3.1733 -0.4860 H 0 0 0 0 0 0 1.4629 -1.7398 0.5121 H 0 0 0 0 0 0 5.2693 1.0445 0.6515 H 0 0 0 0 0 0 5.1829 0.6857 -1.0886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 30 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02975391 > 5.24671 > 0.000111592 > 1 > ZINC02975391-2981 $$$$ ZINC02975392 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.0552 1.9675 9.6469 C 0 0 0 0 0 0 -7.9081 0.9680 9.4204 C 0 0 0 0 0 0 -8.3383 -0.4423 9.8524 C 0 0 0 0 0 0 -7.4089 0.9627 7.9609 C 0 0 0 0 0 0 -6.7217 2.2699 7.5307 C 0 0 0 0 0 0 -6.2148 2.1639 6.1703 N 0 0 0 0 0 0 -5.5711 3.1484 5.5333 C 0 0 0 0 0 0 -5.3169 4.2316 6.0560 O 0 0 0 0 0 0 -5.0979 2.8167 4.1476 C 0 0 0 0 0 0 -3.9027 3.3867 3.6598 C 0 0 0 0 0 0 -3.4460 3.0898 2.3611 C 0 0 0 0 0 0 -4.1838 2.2223 1.5280 C 0 0 0 0 0 0 -5.3941 1.6747 2.0014 C 0 0 0 0 0 0 -5.8501 1.9699 3.3008 C 0 0 0 0 0 0 -3.6901 1.8893 0.1227 C 0 0 0 0 0 0 -2.3731 1.1950 0.0918 N 0 0 0 0 0 0 -1.2782 1.9899 -0.1218 C 0 0 0 0 0 0 -1.3361 3.1997 -0.3584 O 0 0 0 0 0 0 0.0721 1.3393 -0.0580 C 0 0 0 0 0 0 1.2626 2.0760 -0.2774 C 0 0 0 0 0 0 2.4824 1.3858 -0.1910 C 0 0 0 0 0 0 2.5366 0.0368 0.0973 C 0 0 0 0 0 0 1.3732 -0.7179 0.3195 C 0 0 0 0 0 0 0.1353 -0.0379 0.2359 C 0 0 0 0 0 0 -1.0772 -0.7163 0.4401 N 0 0 0 0 0 0 -1.0444 -1.7046 0.6472 H 0 0 0 0 0 0 -2.3157 -0.1638 0.3694 C 0 0 0 0 0 0 -3.5873 -1.2213 0.6015 S 0 0 0 0 0 0 3.8302 -0.3719 0.1196 O 0 0 0 0 0 0 4.5989 0.7698 -0.1637 C 0 0 0 0 0 0 3.7403 1.8645 -0.3581 O 0 0 0 0 0 0 -9.9061 1.7522 8.9996 H 0 0 0 0 0 0 -9.4086 1.9311 10.6780 H 0 0 0 0 0 0 -8.7428 2.9941 9.4565 H 0 0 0 0 0 0 -7.0756 1.2622 10.0620 H 0 0 0 0 0 0 -7.5189 -1.1551 9.7524 H 0 0 0 0 0 0 -8.6533 -0.4563 10.8965 H 0 0 0 0 0 0 -9.1713 -0.8072 9.2505 H 0 0 0 0 0 0 -8.2419 0.7440 7.2909 H 0 0 0 0 0 0 -6.6976 0.1443 7.8382 H 0 0 0 0 0 0 -5.8947 2.5033 8.2040 H 0 0 0 0 0 0 -7.4174 3.1088 7.5793 H 0 0 0 0 0 0 -6.3242 1.2924 5.6778 H 0 0 0 0 0 0 -3.3334 4.0580 4.2880 H 0 0 0 0 0 0 -2.5318 3.5449 2.0090 H 0 0 0 0 0 0 -5.9759 1.0170 1.3710 H 0 0 0 0 0 0 -6.7862 1.5464 3.6338 H 0 0 0 0 0 0 -3.6867 2.8226 -0.4429 H 0 0 0 0 0 0 -4.4450 1.3067 -0.4066 H 0 0 0 0 0 0 1.2392 3.1330 -0.5021 H 0 0 0 0 0 0 1.4383 -1.7726 0.5434 H 0 0 0 0 0 0 5.2711 0.9758 0.6703 H 0 0 0 0 0 0 5.1874 0.6014 -1.0666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 31 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02975392 > 7.13547 > 8.05044e-05 > 1 > ZINC02975392-2982 $$$$ ZINC02975446 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -8.3776 -1.0074 8.9373 C 0 0 0 0 0 0 -7.8805 0.2983 9.2064 C 0 0 0 0 0 0 -7.2729 0.7271 8.0591 C 0 0 0 0 0 0 -7.3635 -0.2355 7.0930 O 0 0 0 0 0 0 -8.0371 -1.2819 7.6435 C 0 0 0 0 0 0 -6.5646 1.9919 7.6894 C 0 0 0 0 0 0 -6.0895 1.9596 6.3180 N 0 0 0 0 0 0 -5.4535 2.9661 5.7152 C 0 0 0 0 0 0 -5.1743 4.0175 6.2880 O 0 0 0 0 0 0 -5.0225 2.7041 4.3007 C 0 0 0 0 0 0 -3.8499 3.3101 3.8013 C 0 0 0 0 0 0 -3.4340 3.0800 2.4756 C 0 0 0 0 0 0 -4.1903 2.2442 1.6269 C 0 0 0 0 0 0 -5.3779 1.6600 2.1139 C 0 0 0 0 0 0 -5.7932 1.8881 3.4401 C 0 0 0 0 0 0 -3.7401 1.9841 0.1920 C 0 0 0 0 0 0 -2.4364 1.2722 0.0870 N 0 0 0 0 0 0 -1.3322 2.0622 -0.0942 C 0 0 0 0 0 0 -1.3739 3.2855 -0.2519 O 0 0 0 0 0 0 0.0081 1.3880 -0.0968 C 0 0 0 0 0 0 1.2069 2.1193 -0.2869 C 0 0 0 0 0 0 2.4164 1.4062 -0.2674 C 0 0 0 0 0 0 2.4528 0.0403 -0.0704 C 0 0 0 0 0 0 1.2809 -0.7096 0.1208 C 0 0 0 0 0 0 0.0532 -0.0065 0.1037 C 0 0 0 0 0 0 -1.1670 -0.6782 0.2828 N 0 0 0 0 0 0 -1.1473 -1.6786 0.4228 H 0 0 0 0 0 0 -2.3971 -0.1030 0.2710 C 0 0 0 0 0 0 -3.6818 -1.1544 0.4525 S 0 0 0 0 0 0 3.7397 -0.3889 -0.0973 O 0 0 0 0 0 0 4.5226 0.7571 -0.3171 C 0 0 0 0 0 0 3.6792 1.8755 -0.4237 O 0 0 0 0 0 0 -8.9163 -1.6637 9.6056 H 0 0 0 0 0 0 -7.9577 0.8574 10.1279 H 0 0 0 0 0 0 -8.1881 -2.1303 6.9909 H 0 0 0 0 0 0 -5.7185 2.1512 8.3597 H 0 0 0 0 0 0 -7.2359 2.8423 7.8195 H 0 0 0 0 0 0 -6.2415 1.1046 5.8061 H 0 0 0 0 0 0 -3.2663 3.9576 4.4411 H 0 0 0 0 0 0 -2.5366 3.5616 2.1157 H 0 0 0 0 0 0 -5.9736 1.0250 1.4732 H 0 0 0 0 0 0 -6.7120 1.4356 3.7838 H 0 0 0 0 0 0 -3.7333 2.9480 -0.3200 H 0 0 0 0 0 0 -4.5201 1.4471 -0.3489 H 0 0 0 0 0 0 1.1974 3.1892 -0.4403 H 0 0 0 0 0 0 1.3319 -1.7777 0.2730 H 0 0 0 0 0 0 5.2112 0.8966 0.5173 H 0 0 0 0 0 0 5.0938 0.6403 -1.2391 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 32 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02975446 > -7.22489 > 8.30512e-05 > 1 > ZINC02975446-2983 $$$$ ZINC02975448 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -10.2043 -0.9513 9.4096 C 0 0 0 0 0 0 -8.9323 -0.6773 8.6846 C 0 0 0 0 0 0 -7.9233 -1.4692 8.2130 C 0 0 0 0 0 0 -6.9805 -0.5936 7.6070 C 0 0 0 0 0 0 -7.4803 0.6708 7.7543 C 0 0 0 0 0 0 -8.6732 0.6304 8.4088 O 0 0 0 0 0 0 -7.0022 2.0218 7.3397 C 0 0 0 0 0 0 -6.4334 1.9836 6.0039 N 0 0 0 0 0 0 -5.7368 2.9816 5.4548 C 0 0 0 0 0 0 -5.4790 4.0256 6.0500 O 0 0 0 0 0 0 -5.2081 2.7145 4.0751 C 0 0 0 0 0 0 -3.9820 3.2853 3.6718 C 0 0 0 0 0 0 -3.4721 3.0477 2.3808 C 0 0 0 0 0 0 -4.1864 2.2396 1.4709 C 0 0 0 0 0 0 -5.4264 1.6923 1.8603 C 0 0 0 0 0 0 -5.9359 1.9283 3.1518 C 0 0 0 0 0 0 -3.6354 1.9702 0.0733 C 0 0 0 0 0 0 -2.3216 1.2694 0.0635 N 0 0 0 0 0 0 -1.2153 2.0655 -0.0729 C 0 0 0 0 0 0 -1.2580 3.2851 -0.2563 O 0 0 0 0 0 0 0.1282 1.4034 0.0120 C 0 0 0 0 0 0 1.3299 2.1407 -0.1306 C 0 0 0 0 0 0 2.5420 1.4391 -0.0296 C 0 0 0 0 0 0 2.5782 0.0784 0.2010 C 0 0 0 0 0 0 1.4035 -0.6773 0.3466 C 0 0 0 0 0 0 0.1732 0.0143 0.2472 C 0 0 0 0 0 0 -1.0497 -0.6640 0.3766 N 0 0 0 0 0 0 -1.0299 -1.6606 0.5412 H 0 0 0 0 0 0 -2.2818 -0.1004 0.2840 C 0 0 0 0 0 0 -3.5668 -1.1580 0.4229 S 0 0 0 0 0 0 3.8679 -0.3399 0.2531 O 0 0 0 0 0 0 4.6527 0.8077 0.0487 C 0 0 0 0 0 0 3.8078 1.9159 -0.1289 O 0 0 0 0 0 0 -10.2135 -0.4464 10.3755 H 0 0 0 0 0 0 -11.0597 -0.5972 8.8343 H 0 0 0 0 0 0 -10.3324 -2.0194 9.5845 H 0 0 0 0 0 0 -7.8697 -2.5453 8.2946 H 0 0 0 0 0 0 -6.0490 -0.8552 7.1265 H 0 0 0 0 0 0 -6.2565 2.3789 8.0523 H 0 0 0 0 0 0 -7.8250 2.7382 7.3581 H 0 0 0 0 0 0 -6.5631 1.1434 5.4648 H 0 0 0 0 0 0 -3.4297 3.9112 4.3592 H 0 0 0 0 0 0 -2.5351 3.5024 2.0943 H 0 0 0 0 0 0 -5.9902 1.0798 1.1708 H 0 0 0 0 0 0 -6.8933 1.5056 3.4192 H 0 0 0 0 0 0 -3.6050 2.9293 -0.4468 H 0 0 0 0 0 0 -4.3697 1.4173 -0.5139 H 0 0 0 0 0 0 1.3206 3.2067 -0.3094 H 0 0 0 0 0 0 1.4545 -1.7411 0.5263 H 0 0 0 0 0 0 5.2946 0.9724 0.9152 H 0 0 0 0 0 0 5.2734 0.6748 -0.8385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 33 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC02975448 > -10.6791 > 8.27298e-05 > 1 > ZINC02975448-2984 $$$$ ZINC02975451 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.4173 1.6054 2.0832 C 0 0 0 0 0 0 -5.8668 1.9148 3.3815 C 0 0 0 0 0 0 -5.1238 2.7917 4.2055 C 0 0 0 0 0 0 -3.9450 3.3767 3.6960 C 0 0 0 0 0 0 -3.4948 3.0655 2.3983 C 0 0 0 0 0 0 -4.2228 2.1685 1.5882 C 0 0 0 0 0 0 -3.7353 1.8196 0.1846 C 0 0 0 0 0 0 -2.4065 1.1483 0.1542 N 0 0 0 0 0 0 -1.3277 1.9587 -0.0818 C 0 0 0 0 0 0 -1.4091 3.1630 -0.3388 O 0 0 0 0 0 0 0.0345 1.3334 -0.0178 C 0 0 0 0 0 0 1.2098 2.0873 -0.2591 C 0 0 0 0 0 0 2.4425 1.4206 -0.1708 C 0 0 0 0 0 0 2.5230 0.0779 0.1400 C 0 0 0 0 0 0 1.3752 -0.6935 0.3842 C 0 0 0 0 0 0 0.1247 -0.0372 0.2990 C 0 0 0 0 0 0 -1.0739 -0.7335 0.5244 N 0 0 0 0 0 0 -1.0218 -1.7173 0.7479 H 0 0 0 0 0 0 -2.3227 -0.2043 0.4544 C 0 0 0 0 0 0 -3.5732 -1.2802 0.7145 S 0 0 0 0 0 0 3.8239 -0.3073 0.1590 O 0 0 0 0 0 0 4.5698 0.8429 -0.1499 C 0 0 0 0 0 0 3.6903 1.9187 -0.3560 O 0 0 0 0 0 0 -5.5898 3.1377 5.5902 C 0 0 0 0 0 0 -5.3526 4.2356 6.0899 O 0 0 0 0 0 0 -6.2058 2.1480 6.2484 N 0 0 0 0 0 0 -6.7082 2.2320 7.6143 C 0 0 0 0 0 0 -5.6362 1.7812 8.6286 C 0 0 0 0 0 0 -6.1986 0.5466 9.3435 C 0 0 0 0 0 0 -7.2896 0.0113 8.4194 C 0 0 0 0 0 0 -7.8917 1.2703 7.7988 C 0 0 0 0 0 0 -5.9915 0.9248 1.4705 H 0 0 0 0 0 0 -6.7907 1.4784 3.7314 H 0 0 0 0 0 0 -3.3834 4.0702 4.3067 H 0 0 0 0 0 0 -2.5932 3.5323 2.0293 H 0 0 0 0 0 0 -3.7533 2.7429 -0.3972 H 0 0 0 0 0 0 -4.4844 1.2147 -0.3278 H 0 0 0 0 0 0 1.1658 3.1398 -0.5015 H 0 0 0 0 0 0 1.4608 -1.7428 0.6256 H 0 0 0 0 0 0 5.2446 1.0751 0.6751 H 0 0 0 0 0 0 5.1543 0.6695 -1.0545 H 0 0 0 0 0 0 -6.2907 1.2676 5.7675 H 0 0 0 0 0 0 -7.0325 3.2544 7.8235 H 0 0 0 0 0 0 -4.6984 1.5306 8.1299 H 0 0 0 0 0 0 -5.4071 2.5746 9.3415 H 0 0 0 0 0 0 -6.6419 0.8467 10.2943 H 0 0 0 0 0 0 -5.4309 -0.1972 9.5601 H 0 0 0 0 0 0 -8.0286 -0.5929 8.9471 H 0 0 0 0 0 0 -6.8443 -0.6103 7.6413 H 0 0 0 0 0 0 -8.6020 1.7087 8.5019 H 0 0 0 0 0 0 -8.4405 1.0680 6.8778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02975451 > 18.1843 > 0.000105843 > 1 > ZINC02975451-2985 $$$$ ZINC02976023 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.1983 -2.1143 -0.2016 C 0 0 0 0 0 0 4.1164 -1.0491 -0.1187 C 0 0 0 0 0 0 3.6475 0.2676 0.0487 C 0 0 0 0 0 0 2.2636 0.5020 0.1297 C 0 0 0 0 0 0 1.3112 -0.5549 0.0454 C 0 0 0 0 0 0 1.8119 -1.8672 -0.1199 C 0 0 0 0 0 0 -0.0040 0.0161 0.1604 C 0 0 0 0 0 0 0.1671 1.3679 0.3157 C 0 0 0 0 0 0 1.5228 1.6544 0.2938 N 0 0 0 0 0 0 1.8979 2.5857 0.3914 H 0 0 0 0 0 0 -1.3062 -0.7182 0.1273 C 0 0 0 0 0 0 -1.6132 -1.3876 1.4811 C 0 0 0 0 0 0 -2.8677 -2.1850 1.4391 N 0 0 0 0 0 0 -2.7290 -3.4904 1.0468 C 0 0 0 0 0 0 -1.6565 -3.9985 0.7054 O 0 0 0 0 0 0 -3.9658 -4.3371 1.0329 C 0 0 0 0 0 0 -3.9299 -5.7015 0.6761 C 0 0 0 0 0 0 -5.1142 -6.4732 0.6752 C 0 0 0 0 0 0 -6.3333 -5.8541 1.0374 C 0 0 0 0 0 0 -6.3732 -4.4918 1.3920 C 0 0 0 0 0 0 -5.1820 -3.7426 1.3867 C 0 0 0 0 0 0 -5.1732 -2.3812 1.7319 N 0 0 0 0 0 0 -6.0494 -1.9408 1.9737 H 0 0 0 0 0 0 -4.0747 -1.5835 1.7647 C 0 0 0 0 0 0 -4.3434 0.0098 2.1850 S 0 0 0 0 0 0 -5.0905 -7.7825 0.3374 N 0 0 0 0 0 0 -4.1157 -8.3860 -0.5738 C 0 0 0 0 0 0 -3.2008 -9.3716 0.1775 C 0 0 0 0 0 0 -3.9974 -10.3693 0.8111 O 0 0 0 0 0 0 -4.9056 -9.8028 1.7520 C 0 0 0 0 0 0 -5.8537 -8.8115 1.0464 C 0 0 0 0 0 0 3.5571 -3.1264 -0.3273 H 0 0 0 0 0 0 5.1779 -1.2440 -0.1816 H 0 0 0 0 0 0 4.3463 1.0869 0.1152 H 0 0 0 0 0 0 1.1129 -2.6889 -0.1799 H 0 0 0 0 0 0 -0.5743 2.1459 0.4418 H 0 0 0 0 0 0 -2.1115 -0.0352 -0.1454 H 0 0 0 0 0 0 -1.2734 -1.4715 -0.6610 H 0 0 0 0 0 0 -0.7651 -2.0136 1.7673 H 0 0 0 0 0 0 -1.6222 -0.6384 2.2730 H 0 0 0 0 0 0 -2.9800 -6.1492 0.4231 H 0 0 0 0 0 0 -7.2554 -6.4158 1.0267 H 0 0 0 0 0 0 -7.3162 -4.0375 1.6592 H 0 0 0 0 0 0 -4.6576 -8.9219 -1.3543 H 0 0 0 0 0 0 -3.5229 -7.6318 -1.0915 H 0 0 0 0 0 0 -2.5893 -8.8503 0.9158 H 0 0 0 0 0 0 -2.5162 -9.8552 -0.5196 H 0 0 0 0 0 0 -4.3524 -9.3050 2.5502 H 0 0 0 0 0 0 -5.4794 -10.6048 2.2167 H 0 0 0 0 0 0 -6.5230 -8.3762 1.7882 H 0 0 0 0 0 0 -6.4822 -9.3443 0.3314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02976023 > 20.162 > 6.11142e-05 > 1 > ZINC02976023-2986 $$$$ ZINC02977865 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.2798 7.2599 -10.9477 C 0 0 0 0 0 0 4.4488 6.2237 -10.1821 C 0 0 0 0 0 0 4.8583 6.1125 -8.7073 C 0 0 0 0 0 0 3.8518 4.8774 -7.8337 S 0 0 0 0 0 0 4.4749 4.9750 -6.1654 C 0 0 0 0 0 0 3.8112 4.2457 -5.2703 N 0 0 0 0 0 0 4.3025 4.3141 -4.0172 C 0 0 0 0 0 0 5.4227 5.1208 -3.7072 C 0 0 0 0 0 0 6.0344 5.8235 -4.6947 N 0 0 0 0 0 0 5.5537 5.7441 -5.9460 N 0 0 0 0 0 0 5.9532 5.2324 -2.3349 C 0 0 0 0 0 0 6.3951 6.4741 -1.8229 C 0 0 0 0 0 0 6.8557 6.5870 -0.4969 C 0 0 0 0 0 0 6.8789 5.4543 0.3368 C 0 0 0 0 0 0 6.4520 4.2097 -0.1608 C 0 0 0 0 0 0 5.9958 4.0959 -1.4888 C 0 0 0 0 0 0 5.6355 2.8848 -1.9514 N 0 0 0 0 0 0 4.2582 2.6215 -2.3518 C 0 0 2 0 0 0 4.2910 1.7660 -3.0297 H 0 0 0 0 0 0 3.5971 3.6368 -3.0538 O 0 0 0 0 0 0 3.4123 2.2984 -1.1381 C 0 0 0 0 0 0 3.1758 0.9562 -0.7758 C 0 0 0 0 0 0 2.4122 0.6463 0.3677 C 0 0 0 0 0 0 1.8805 1.6825 1.1742 C 0 0 0 0 0 0 2.1329 3.0197 0.8122 C 0 0 0 0 0 0 2.8915 3.3306 -0.3297 C 0 0 0 0 0 0 1.6269 4.0100 1.5964 O 0 0 0 0 0 0 1.1244 1.4823 2.3111 O 0 0 0 0 0 0 0.8403 0.1445 2.6927 C 0 0 0 0 0 0 5.1682 8.2542 -10.5140 H 0 0 0 0 0 0 6.3399 7.0047 -10.9336 H 0 0 0 0 0 0 4.9661 7.3160 -11.9904 H 0 0 0 0 0 0 4.5525 5.2504 -10.6636 H 0 0 0 0 0 0 3.3925 6.4880 -10.2480 H 0 0 0 0 0 0 4.7427 7.0765 -8.2099 H 0 0 0 0 0 0 5.9096 5.8321 -8.6291 H 0 0 0 0 0 0 6.3683 7.3539 -2.4501 H 0 0 0 0 0 0 7.1828 7.5448 -0.1179 H 0 0 0 0 0 0 7.2238 5.5379 1.3572 H 0 0 0 0 0 0 6.4728 3.3412 0.4821 H 0 0 0 0 0 0 6.3133 2.5173 -2.6044 H 0 0 0 0 0 0 3.5832 0.1563 -1.3764 H 0 0 0 0 0 0 2.2523 -0.3934 0.6063 H 0 0 0 0 0 0 3.0788 4.3634 -0.5843 H 0 0 0 0 0 0 1.1439 3.6048 2.3036 H 0 0 0 0 0 0 0.2776 -0.3799 1.9191 H 0 0 0 0 0 0 1.7538 -0.4093 2.9140 H 0 0 0 0 0 0 0.2313 0.1491 3.5966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02977865 > 18_R_20_17_21_19 > 19.6523 > 0.000110269 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC02977865-2987 $$$$ ZINC02977866 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.2666 8.2132 -0.0101 C 0 0 0 0 0 0 -3.5335 6.7626 0.4079 C 0 0 0 0 0 0 -2.2961 5.8677 0.2552 C 0 0 0 0 0 0 -2.6512 4.1582 0.7584 S 0 0 0 0 0 0 -1.1038 3.3290 0.4438 C 0 0 0 0 0 0 -1.1254 2.0082 0.6132 N 0 0 0 0 0 0 0.0542 1.3957 0.3896 C 0 0 0 0 0 0 1.1992 2.1240 -0.0109 C 0 0 0 0 0 0 1.1192 3.4721 -0.1502 N 0 0 0 0 0 0 -0.0523 4.0842 0.0865 N 0 0 0 0 0 0 2.4893 1.4652 -0.2912 C 0 0 0 0 0 0 3.2950 1.8733 -1.3790 C 0 0 0 0 0 0 4.5025 1.2111 -1.6731 C 0 0 0 0 0 0 4.9199 0.1272 -0.8795 C 0 0 0 0 0 0 4.1343 -0.2845 0.2125 C 0 0 0 0 0 0 2.9288 0.3812 0.5094 C 0 0 0 0 0 0 2.2203 -0.0056 1.5860 N 0 0 0 0 0 0 0.8841 -0.5695 1.4333 C 0 0 1 0 0 0 0.3797 -0.4348 2.3924 H 0 0 0 0 0 0 0.0502 0.0259 0.4790 O 0 0 0 0 0 0 0.9729 -2.0412 1.0881 C 0 0 0 0 0 0 0.8681 -3.0149 2.1028 C 0 0 0 0 0 0 0.9765 -4.3860 1.7945 C 0 0 0 0 0 0 1.2027 -4.8024 0.4595 C 0 0 0 0 0 0 1.3192 -3.8226 -0.5451 C 0 0 0 0 0 0 1.2081 -2.4549 -0.2400 C 0 0 0 0 0 0 1.5456 -4.2292 -1.8238 O 0 0 0 0 0 0 1.3253 -6.1169 0.0577 O 0 0 0 0 0 0 1.1970 -7.1282 1.0462 C 0 0 0 0 0 0 -2.9616 8.2733 -1.0554 H 0 0 0 0 0 0 -4.1625 8.8231 0.1093 H 0 0 0 0 0 0 -2.4778 8.6603 0.5958 H 0 0 0 0 0 0 -4.3512 6.3590 -0.1907 H 0 0 0 0 0 0 -3.8724 6.7420 1.4445 H 0 0 0 0 0 0 -1.4763 6.2528 0.8631 H 0 0 0 0 0 0 -1.9572 5.8664 -0.7817 H 0 0 0 0 0 0 2.9772 2.6958 -2.0040 H 0 0 0 0 0 0 5.1035 1.5300 -2.5129 H 0 0 0 0 0 0 5.8414 -0.3890 -1.1063 H 0 0 0 0 0 0 4.4589 -1.1166 0.8210 H 0 0 0 0 0 0 2.2802 0.6698 2.3352 H 0 0 0 0 0 0 0.7052 -2.7110 3.1263 H 0 0 0 0 0 0 0.8864 -5.0974 2.6003 H 0 0 0 0 0 0 1.3081 -1.7203 -1.0254 H 0 0 0 0 0 0 1.5798 -5.1760 -1.8278 H 0 0 0 0 0 0 1.9711 -7.0396 1.8097 H 0 0 0 0 0 0 0.2153 -7.0993 1.5211 H 0 0 0 0 0 0 1.3073 -8.1061 0.5777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02977866 > 18_S_20_17_21_19 > 19.6523 > 9.61707e-05 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC02977866-2988 $$$$ ZINC02979026 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.4136 -4.7909 -0.5206 C 0 0 0 0 0 0 7.8652 -3.3637 -0.4793 C 0 0 0 0 0 0 8.9559 -2.4718 -0.3033 O 0 0 0 0 0 0 8.6975 -1.1166 -0.3507 C 0 0 0 0 0 0 7.4017 -0.5469 -0.3819 C 0 0 0 0 0 0 7.2298 0.8532 -0.4571 C 0 0 0 0 0 0 8.3668 1.6863 -0.4631 C 0 0 0 0 0 0 9.6637 1.1374 -0.4150 C 0 0 0 0 0 0 9.8179 -0.2645 -0.3640 C 0 0 0 0 0 0 11.0505 -0.8424 -0.3322 O 0 0 0 0 0 0 10.8695 2.0614 -0.4307 C 0 0 0 0 0 0 11.4153 2.2885 -1.8250 C 0 0 0 0 0 0 11.8349 3.4731 -2.2957 C 0 0 0 0 0 0 5.8975 1.4831 -0.4854 C 0 0 0 0 0 0 4.8095 1.2236 -1.2591 C 0 0 0 0 0 0 4.7906 0.2657 -2.3786 C 0 0 0 0 0 0 5.7415 -0.4076 -2.7674 O 0 0 0 0 0 0 3.6306 0.1238 -3.0256 N 0 0 0 0 0 0 2.4870 0.7736 -2.7914 C 0 0 0 0 0 0 1.5042 0.5173 -3.4837 O 0 0 0 0 0 0 2.4804 1.6912 -1.7893 N 0 0 0 0 0 0 3.5622 1.9716 -1.0064 C 0 0 0 0 0 0 3.4822 2.8206 -0.1107 O 0 0 0 0 0 0 1.2661 2.4059 -1.5517 C 0 0 0 0 0 0 0.2653 1.8496 -0.7217 C 0 0 0 0 0 0 -0.9311 2.5554 -0.4878 C 0 0 0 0 0 0 -1.1329 3.8176 -1.0798 C 0 0 0 0 0 0 -0.1396 4.3759 -1.9060 C 0 0 0 0 0 0 1.0574 3.6737 -2.1427 C 0 0 0 0 0 0 -0.3356 5.5888 -2.4738 F 0 0 0 0 0 0 9.1155 -4.9150 -1.3456 H 0 0 0 0 0 0 8.9356 -5.0359 0.4045 H 0 0 0 0 0 0 7.6092 -5.5143 -0.6538 H 0 0 0 0 0 0 7.1583 -3.2665 0.3460 H 0 0 0 0 0 0 7.3380 -3.1454 -1.4100 H 0 0 0 0 0 0 6.5244 -1.1727 -0.3571 H 0 0 0 0 0 0 8.2475 2.7592 -0.5108 H 0 0 0 0 0 0 10.9262 -1.7817 -0.3074 H 0 0 0 0 0 0 10.6171 3.0141 0.0358 H 0 0 0 0 0 0 11.6598 1.6237 0.1806 H 0 0 0 0 0 0 11.4761 1.4115 -2.4546 H 0 0 0 0 0 0 11.7976 4.3657 -1.6885 H 0 0 0 0 0 0 12.2235 3.5644 -3.2996 H 0 0 0 0 0 0 5.7862 2.2248 0.2938 H 0 0 0 0 0 0 3.6192 -0.5386 -3.7847 H 0 0 0 0 0 0 0.4093 0.8818 -0.2629 H 0 0 0 0 0 0 -1.6951 2.1291 0.1458 H 0 0 0 0 0 0 -2.0487 4.3623 -0.9031 H 0 0 0 0 0 0 1.8095 4.1176 -2.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC02979026 > -7.1452 > 0.000109262 > 1 > ZINC02979026-2989 $$$$ ZINC02984552 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8383 -8.5167 -0.3752 C 0 0 0 0 0 0 -5.0897 -7.6332 0.8511 C 0 0 0 0 0 0 -4.4740 -6.2564 0.6934 C 0 0 0 0 0 0 -5.2148 -5.2110 0.1076 C 0 0 0 0 0 0 -4.6403 -3.9344 -0.0450 C 0 0 0 0 0 0 -3.3138 -3.6872 0.3806 C 0 0 0 0 0 0 -2.5775 -4.7421 0.9691 C 0 0 0 0 0 0 -3.1531 -6.0180 1.1217 C 0 0 0 0 0 0 -2.7587 -2.3819 0.2379 N 0 0 0 0 0 0 -1.4812 -2.0094 0.0391 C 0 0 0 0 0 0 -0.5088 -2.7588 -0.0545 O 0 0 0 0 0 0 -1.4794 -0.5605 -0.0553 C 0 0 0 0 0 0 -0.3621 0.1817 -0.2341 C 0 0 0 0 0 0 -0.2209 1.6382 -0.4095 C 0 0 0 0 0 0 0.8354 2.2973 0.2545 C 0 0 0 0 0 0 1.0209 3.6977 0.1304 C 0 0 0 0 0 0 0.1257 4.4314 -0.6788 C 0 0 0 0 0 0 -0.9284 3.7806 -1.3507 C 0 0 0 0 0 0 -1.0981 2.3917 -1.2182 C 0 0 0 0 0 0 -2.0104 4.6881 -2.3470 Cl 0 0 0 0 0 0 0.2751 5.7820 -0.8216 O 0 0 0 0 0 0 2.0319 4.3989 0.7564 O 0 0 0 0 0 0 2.9380 3.6920 1.5885 C 0 0 0 0 0 0 3.9426 4.6930 2.1611 C 0 0 0 0 0 0 -2.8543 -0.1324 0.1312 C 0 0 0 0 0 0 -3.3309 0.9973 0.1853 O 0 0 0 0 0 0 -3.5603 -1.2465 0.2720 N 0 0 0 0 0 0 -3.7705 -8.6560 -0.5468 H 0 0 0 0 0 0 -5.2863 -9.5020 -0.2450 H 0 0 0 0 0 0 -5.2652 -8.0722 -1.2747 H 0 0 0 0 0 0 -4.6819 -8.1106 1.7432 H 0 0 0 0 0 0 -6.1621 -7.5317 1.0234 H 0 0 0 0 0 0 -6.2251 -5.3876 -0.2326 H 0 0 0 0 0 0 -5.2280 -3.1575 -0.5108 H 0 0 0 0 0 0 -1.5650 -4.5869 1.3132 H 0 0 0 0 0 0 -2.5735 -6.8135 1.5677 H 0 0 0 0 0 0 0.5670 -0.3642 -0.3290 H 0 0 0 0 0 0 1.4967 1.7040 0.8667 H 0 0 0 0 0 0 -1.9068 1.9125 -1.7488 H 0 0 0 0 0 0 -0.4031 6.1387 -1.3759 H 0 0 0 0 0 0 2.4039 3.2017 2.4039 H 0 0 0 0 0 0 3.4669 2.9293 1.0149 H 0 0 0 0 0 0 4.4937 5.1903 1.3626 H 0 0 0 0 0 0 3.4356 5.4614 2.7450 H 0 0 0 0 0 0 4.6640 4.1972 2.8104 H 0 0 0 0 0 0 -4.5308 -1.3829 0.5030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC02984552 > 14.5786 > 8.6952e-05 > 1 > ZINC02984552-2990 $$$$ ZINC02994596 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 8.7741 -5.8924 2.1559 C 0 0 0 0 0 0 8.0607 -5.0519 1.2804 C 0 0 0 0 0 0 7.1764 -4.0893 1.8014 C 0 0 0 0 0 0 7.0122 -3.9747 3.1950 C 0 0 0 0 0 0 7.7226 -4.8154 4.1025 C 0 0 0 0 0 0 8.6061 -5.7736 3.5510 C 0 0 0 0 0 0 7.3280 -4.4416 5.4282 C 0 0 0 0 0 0 6.4184 -3.4232 5.3142 C 0 0 0 0 0 0 6.2209 -3.1338 3.9687 N 0 0 0 0 0 0 5.3243 -2.1107 3.4635 C 0 0 0 0 0 0 3.9924 -2.7085 2.9962 C 0 0 0 0 0 0 3.1696 -1.6534 2.5208 O 0 0 0 0 0 0 1.9151 -1.9661 2.0440 C 0 0 0 0 0 0 1.3863 -3.2903 1.9929 C 0 0 0 0 0 0 0.0881 -3.5356 1.4895 C 0 0 0 0 0 0 -0.6614 -2.4376 1.0432 C 0 0 0 0 0 0 -0.1593 -1.1551 1.0885 C 0 0 0 0 0 0 1.1261 -0.8857 1.5835 C 0 0 0 0 0 0 -1.0822 -0.2879 0.5997 O 0 0 0 0 0 0 -2.1920 -1.0708 0.2409 C 0 0 0 0 0 0 -1.9151 -2.4185 0.5249 O 0 0 0 0 0 0 7.8539 -5.0842 6.6497 C 0 0 0 0 0 0 8.1134 -4.6068 7.8974 C 0 0 0 0 0 0 8.0278 -3.1885 8.3088 C 0 0 0 0 0 0 7.7361 -2.2429 7.5817 O 0 0 0 0 0 0 8.3028 -2.9151 9.5954 N 0 0 0 0 0 0 8.6808 -3.7839 10.5609 C 0 0 0 0 0 0 8.9883 -3.3083 12.1152 S 0 0 0 0 0 0 8.7932 -5.0701 10.1581 N 0 0 0 0 0 0 8.5603 -5.5614 8.9304 C 0 0 0 0 0 0 8.7203 -6.7672 8.7416 O 0 0 0 0 0 0 9.4548 -6.6313 1.7555 H 0 0 0 0 0 0 8.1935 -5.1453 0.2113 H 0 0 0 0 0 0 6.6280 -3.4405 1.1357 H 0 0 0 0 0 0 9.1601 -6.4224 4.2121 H 0 0 0 0 0 0 5.8860 -2.8731 6.0771 H 0 0 0 0 0 0 5.8158 -1.5893 2.6412 H 0 0 0 0 0 0 5.1526 -1.3699 4.2453 H 0 0 0 0 0 0 3.5064 -3.2214 3.8280 H 0 0 0 0 0 0 4.1701 -3.4354 2.2020 H 0 0 0 0 0 0 1.9584 -4.1390 2.3344 H 0 0 0 0 0 0 -0.3176 -4.5353 1.4478 H 0 0 0 0 0 0 1.5028 0.1256 1.6112 H 0 0 0 0 0 0 -2.3919 -0.9549 -0.8250 H 0 0 0 0 0 0 -3.0657 -0.7489 0.8088 H 0 0 0 0 0 0 7.9860 -6.1478 6.5030 H 0 0 0 0 0 0 8.2305 -1.9450 9.8641 H 0 0 0 0 0 0 9.0855 -5.7389 10.8552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 M END > ZINC02994596 > 0.381331 > 7.747e-05 > 1 > ZINC02994596-2991 $$$$ ZINC02995153 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.7730 -4.2489 -1.1609 C 0 0 0 0 0 0 1.6584 -4.0518 0.2279 C 0 0 0 0 0 0 1.4970 -2.7511 0.7443 C 0 0 0 0 0 0 1.4485 -1.6342 -0.1211 C 0 0 0 0 0 0 1.5647 -1.8434 -1.5156 C 0 0 0 0 0 0 1.7262 -3.1445 -2.0323 C 0 0 0 0 0 0 1.2803 -0.2846 0.4247 C 0 0 0 0 0 0 1.2212 0.8352 -0.3140 N 0 0 0 0 0 0 1.2798 0.9243 -1.3121 H 0 0 0 0 0 0 1.0656 1.8127 0.5815 C 0 0 0 0 0 0 1.0252 1.3602 1.8329 N 0 0 0 0 0 0 1.1655 -0.0106 1.7309 N 0 0 0 0 0 0 0.9358 3.4923 0.0801 S 0 0 0 0 0 0 0.7583 4.2644 1.7289 C 0 0 0 0 0 0 0.6142 5.7868 1.7178 C 0 0 0 0 0 0 0.5012 6.3748 2.7899 O 0 0 0 0 0 0 0.6226 6.3765 0.5107 N 0 0 0 0 0 0 0.5103 7.7432 0.1656 C 0 0 0 0 0 0 0.3581 8.7404 1.0430 N 0 0 0 0 0 0 0.2767 9.9809 0.4110 C 0 0 0 0 0 0 0.3702 9.9159 -0.9546 C 0 0 0 0 0 0 0.5562 8.2757 -1.5125 S 0 0 0 0 0 0 0.3116 11.0996 -1.8616 C 0 0 0 0 0 0 -0.2532 12.3380 -1.1340 C 0 0 0 0 0 0 0.3249 12.4925 0.2923 C 0 0 0 0 0 0 0.0743 11.2515 1.1791 C 0 0 0 0 0 0 1.8968 -5.2470 -1.5564 H 0 0 0 0 0 0 1.6940 -4.8975 0.8998 H 0 0 0 0 0 0 1.4101 -2.6128 1.8131 H 0 0 0 0 0 0 1.5319 -1.0136 -2.2042 H 0 0 0 0 0 0 1.8144 -3.2973 -3.0984 H 0 0 0 0 0 0 -0.1151 3.8451 2.2297 H 0 0 0 0 0 0 1.6258 4.0106 2.3393 H 0 0 0 0 0 0 0.7268 5.7365 -0.2612 H 0 0 0 0 0 0 1.3183 11.3171 -2.2200 H 0 0 0 0 0 0 -0.2898 10.8740 -2.7428 H 0 0 0 0 0 0 -0.0721 13.2363 -1.7253 H 0 0 0 0 0 0 -1.3368 12.2379 -1.0551 H 0 0 0 0 0 0 1.4016 12.6443 0.2056 H 0 0 0 0 0 0 -0.0705 13.3850 0.7778 H 0 0 0 0 0 0 0.7224 11.2793 2.0558 H 0 0 0 0 0 0 -0.9481 11.2791 1.5567 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02995153 > -26.26 > 0.000101796 > 1 > ZINC02995153-2992 $$$$ ZINC02997581 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3523 -6.6884 -7.5836 C 0 0 0 0 0 0 -0.0749 -5.8748 -7.3430 C 0 0 0 0 0 0 -0.0946 -5.1275 -6.0029 C 0 0 0 0 0 0 1.1876 -4.3182 -5.7735 C 0 0 0 0 0 0 1.1564 -3.6194 -4.4983 N 0 0 0 0 0 0 2.1520 -2.8672 -3.9860 C 0 0 0 0 0 0 2.0378 -2.2790 -2.6998 C 0 0 0 0 0 0 2.9992 -1.4681 -2.2095 N 0 0 0 0 0 0 4.0974 -1.2679 -2.9753 C 0 0 0 0 0 0 5.1335 -0.4361 -2.5043 C 0 0 0 0 0 0 6.2905 -0.2119 -3.2746 C 0 0 0 0 0 0 6.4205 -0.8238 -4.5342 C 0 0 0 0 0 0 5.3918 -1.6551 -5.0177 C 0 0 0 0 0 0 4.2273 -1.8880 -4.2582 C 0 0 0 0 0 0 3.2484 -2.6830 -4.7514 N 0 0 0 0 0 0 0.9528 -2.5382 -1.9527 N 0 0 0 0 0 0 0.7072 -2.3588 -0.2639 S 0 0 0 0 0 0 1.6399 -3.2979 0.3754 O 0 0 0 0 0 0 -0.7461 -2.4973 -0.0939 O 0 0 0 0 0 0 1.1810 -0.6683 0.1020 C 0 0 0 0 0 0 0.3495 0.3878 -0.3184 C 0 0 0 0 0 0 0.7259 1.7200 -0.0499 C 0 0 0 0 0 0 1.9280 1.9880 0.6364 C 0 0 0 0 0 0 2.7545 0.9271 1.0593 C 0 0 0 0 0 0 2.3809 -0.4060 0.7932 C 0 0 0 0 0 0 2.3898 3.6174 0.9577 Cl 0 0 0 0 0 0 -1.3078 -7.2076 -8.5415 H 0 0 0 0 0 0 -1.4947 -7.4401 -6.8065 H 0 0 0 0 0 0 -2.2340 -6.0470 -7.5956 H 0 0 0 0 0 0 0.0564 -5.1615 -8.1579 H 0 0 0 0 0 0 0.7879 -6.5416 -7.3767 H 0 0 0 0 0 0 -0.2234 -5.8465 -5.1922 H 0 0 0 0 0 0 -0.9597 -4.4635 -5.9747 H 0 0 0 0 0 0 1.3229 -3.5905 -6.5757 H 0 0 0 0 0 0 2.0568 -4.9781 -5.7963 H 0 0 0 0 0 0 0.2464 -3.5181 -4.0797 H 0 0 0 0 0 0 5.0320 0.0308 -1.5363 H 0 0 0 0 0 0 7.0777 0.4280 -2.8984 H 0 0 0 0 0 0 7.3076 -0.6562 -5.1306 H 0 0 0 0 0 0 5.4867 -2.1250 -5.9851 H 0 0 0 0 0 0 0.4161 -3.3029 -2.3183 H 0 0 0 0 0 0 -0.5672 0.1657 -0.8450 H 0 0 0 0 0 0 0.0956 2.5366 -0.3705 H 0 0 0 0 0 0 3.6744 1.1371 1.5850 H 0 0 0 0 0 0 3.0094 -1.2286 1.1027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02997581 > -13.2575 > 8.2492e-05 > 1 > ZINC02997581-2993 $$$$ ZINC02997641 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.0048 3.6200 -0.7816 C 0 0 0 0 0 0 -0.8298 3.0321 -1.5384 C 0 0 0 0 0 0 -0.5005 3.5379 -2.8135 C 0 0 0 0 0 0 0.5864 3.0044 -3.5285 C 0 0 0 0 0 0 1.3462 1.9617 -2.9702 C 0 0 0 0 0 0 1.0214 1.4528 -1.6980 C 0 0 0 0 0 0 -0.0711 1.9848 -0.9667 C 0 0 0 0 0 0 -0.4485 1.5356 0.2813 O 0 0 0 0 0 0 0.3902 0.5955 0.9412 C 0 0 0 0 0 0 -0.1877 0.3537 2.3360 C 0 0 0 0 0 0 -1.5480 -0.1657 2.2190 N 0 0 1 0 0 0 -2.6841 0.2149 3.4388 S 0 0 0 0 0 0 -3.8884 -0.5765 3.1554 O 0 0 0 0 0 0 -1.9844 0.1093 4.7274 O 0 0 0 0 0 0 -3.0461 1.9378 3.1079 C 0 0 0 0 0 0 -2.3936 2.9488 3.8386 C 0 0 0 0 0 0 -2.6640 4.3021 3.5528 C 0 0 0 0 0 0 -3.5786 4.6465 2.5330 C 0 0 0 0 0 0 -4.2542 3.6199 1.8281 C 0 0 0 0 0 0 -3.9821 2.2670 2.1108 C 0 0 0 0 0 0 -3.8088 6.0255 2.2873 N 0 0 0 0 0 0 -4.1577 6.6107 1.1291 C 0 0 0 0 0 0 -4.3104 6.0122 0.0675 O 0 0 0 0 0 0 -4.3388 8.1215 1.1700 C 0 0 0 0 0 0 0.9870 3.6264 -5.0862 Cl 0 0 0 0 0 0 -1.6935 3.9481 0.2102 H 0 0 0 0 0 0 -2.4321 4.4792 -1.2994 H 0 0 0 0 0 0 -2.7888 2.8723 -0.6658 H 0 0 0 0 0 0 -1.0803 4.3379 -3.2505 H 0 0 0 0 0 0 2.1791 1.5514 -3.5217 H 0 0 0 0 0 0 1.6275 0.6493 -1.3098 H 0 0 0 0 0 0 0.4303 -0.3428 0.3852 H 0 0 0 0 0 0 1.4062 0.9841 1.0293 H 0 0 0 0 0 0 0.4187 -0.3571 2.8987 H 0 0 0 0 0 0 -0.1903 1.2864 2.9006 H 0 0 0 0 0 0 -1.9499 -0.0105 1.2951 H 0 0 0 0 0 0 -1.6872 2.6788 4.6103 H 0 0 0 0 0 0 -2.1506 5.0694 4.1140 H 0 0 0 0 0 0 -4.9807 3.8531 1.0626 H 0 0 0 0 0 0 -4.4874 1.4802 1.5695 H 0 0 0 0 0 0 -3.6232 6.6506 3.0553 H 0 0 0 0 0 0 -3.3999 8.6138 1.4226 H 0 0 0 0 0 0 -4.6633 8.4901 0.1962 H 0 0 0 0 0 0 -5.0941 8.3989 1.9053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02997641 > -27.6164 > 7.15974e-05 > 1 > 11_S_12_10_36 > 11_S_12_10_36 > ZINC02997641-2994 $$$$ ZINC02997916 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7035 1.4289 1.0843 C 0 0 0 0 0 0 -0.4359 1.9108 1.7831 O 0 0 0 0 0 0 -0.9514 3.1408 1.4234 C 0 0 0 0 0 0 -0.4097 3.9529 0.3957 C 0 0 0 0 0 0 -0.9933 5.1961 0.0881 C 0 0 0 0 0 0 -2.1202 5.6415 0.8002 C 0 0 0 0 0 0 -2.6669 4.8446 1.8222 C 0 0 0 0 0 0 -2.0852 3.5919 2.1378 C 0 0 0 0 0 0 -2.5603 2.7139 3.1499 N 0 0 0 0 0 0 -3.5953 2.8350 3.9962 C 0 0 0 0 0 0 -4.3574 3.7975 4.0361 O 0 0 0 0 0 0 -3.8100 1.6688 4.9676 C 0 0 0 0 0 0 -5.1951 1.0322 4.7575 C 0 0 0 0 0 0 -5.4441 -0.1151 5.7519 C 0 0 0 0 0 0 -5.2379 0.3230 7.1457 N 0 0 0 0 0 0 -3.9532 0.9965 7.4161 C 0 0 0 0 0 0 -3.7002 2.1467 6.4261 C 0 0 0 0 0 0 -6.6128 0.6603 8.1521 S 0 0 0 0 0 0 -7.6448 -0.3353 7.8262 O 0 0 0 0 0 0 -6.1187 0.8026 9.5297 O 0 0 0 0 0 0 -7.1681 2.2650 7.5776 C 0 0 0 0 0 0 -6.6561 3.4350 8.1722 C 0 0 0 0 0 0 -7.0806 4.6964 7.7083 C 0 0 0 0 0 0 -8.0196 4.7810 6.6599 C 0 0 0 0 0 0 -8.5411 3.6074 6.0779 C 0 0 0 0 0 0 -8.1180 2.3450 6.5404 C 0 0 0 0 0 0 -2.8298 7.1660 0.4176 Cl 0 0 0 0 0 0 0.9851 0.4543 1.4831 H 0 0 0 0 0 0 1.5591 2.0942 1.2085 H 0 0 0 0 0 0 0.4953 1.3011 0.0211 H 0 0 0 0 0 0 0.4540 3.6473 -0.1739 H 0 0 0 0 0 0 -0.5772 5.8118 -0.6959 H 0 0 0 0 0 0 -3.5316 5.2222 2.3447 H 0 0 0 0 0 0 -2.0151 1.8681 3.2264 H 0 0 0 0 0 0 -3.0474 0.9088 4.7920 H 0 0 0 0 0 0 -5.9729 1.7891 4.8631 H 0 0 0 0 0 0 -5.2827 0.6549 3.7377 H 0 0 0 0 0 0 -4.7631 -0.9415 5.5459 H 0 0 0 0 0 0 -6.4509 -0.5158 5.6272 H 0 0 0 0 0 0 -3.1544 0.2580 7.3416 H 0 0 0 0 0 0 -3.9288 1.3647 8.4425 H 0 0 0 0 0 0 -2.7120 2.5716 6.6073 H 0 0 0 0 0 0 -4.4098 2.9545 6.6079 H 0 0 0 0 0 0 -5.9366 3.3547 8.9741 H 0 0 0 0 0 0 -6.6853 5.5978 8.1542 H 0 0 0 0 0 0 -8.3415 5.7488 6.3018 H 0 0 0 0 0 0 -9.2631 3.6758 5.2768 H 0 0 0 0 0 0 -8.5082 1.4373 6.1035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02997916 > -9.18809 > 7.33089e-05 > 1 > ZINC02997916-2995 $$$$ ZINC02999012 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.2134 2.1744 -7.5833 C 0 0 0 0 0 0 -6.1993 3.2892 -7.3127 C 0 0 0 0 0 0 -5.4361 2.9561 -6.1665 O 0 0 0 0 0 0 -4.4787 3.8019 -5.7395 C 0 0 0 0 0 0 -4.2157 4.8683 -6.2984 O 0 0 0 0 0 0 -3.7688 3.3134 -4.5213 C 0 0 0 0 0 0 -2.7458 4.1042 -3.9523 C 0 0 0 0 0 0 -2.0588 3.6719 -2.8014 C 0 0 0 0 0 0 -2.3852 2.4432 -2.1917 C 0 0 0 0 0 0 -3.4010 1.6415 -2.7630 C 0 0 0 0 0 0 -4.0876 2.0755 -3.9140 C 0 0 0 0 0 0 -1.6344 2.0688 -1.0466 N 0 0 0 0 0 0 -1.9244 1.1749 -0.0834 C 0 0 0 0 0 0 -2.9550 0.5072 -0.0440 O 0 0 0 0 0 0 -0.8969 1.0089 1.0489 C 0 0 2 0 0 0 -0.9269 -0.0462 1.3221 H 0 0 0 0 0 0 -1.2774 1.8275 2.2896 C 0 0 0 0 0 0 -1.1538 3.3481 2.0807 C 0 0 0 0 0 0 -2.0888 4.0545 2.4480 O 0 0 0 0 0 0 0.0208 3.8679 1.5471 N 0 0 0 0 0 0 0.8960 3.1135 0.9636 C 0 0 0 0 0 0 0.8180 1.3445 0.5744 S 0 0 0 0 0 0 2.0987 3.6071 0.4855 N 0 0 0 0 0 0 2.6852 4.8218 0.4939 C 0 0 0 0 0 0 1.9451 6.0091 0.2921 C 0 0 0 0 0 0 2.5925 7.2596 0.2843 C 0 0 0 0 0 0 3.9854 7.3340 0.4726 C 0 0 0 0 0 0 4.7297 6.1554 0.6685 C 0 0 0 0 0 0 4.0825 4.9043 0.6768 C 0 0 0 0 0 0 -6.7117 1.2229 -7.7609 H 0 0 0 0 0 0 -7.8891 2.0460 -6.7374 H 0 0 0 0 0 0 -7.8167 2.4040 -8.4616 H 0 0 0 0 0 0 -6.7154 4.2369 -7.1516 H 0 0 0 0 0 0 -5.5400 3.4159 -8.1728 H 0 0 0 0 0 0 -2.4842 5.0535 -4.3989 H 0 0 0 0 0 0 -1.2839 4.3013 -2.3877 H 0 0 0 0 0 0 -3.6689 0.6852 -2.3392 H 0 0 0 0 0 0 -4.8612 1.4415 -4.3225 H 0 0 0 0 0 0 -0.7944 2.6027 -0.8844 H 0 0 0 0 0 0 -2.3022 1.5936 2.5840 H 0 0 0 0 0 0 -0.6502 1.5435 3.1347 H 0 0 0 0 0 0 2.7605 2.9060 0.1905 H 0 0 0 0 0 0 0.8751 5.9719 0.1452 H 0 0 0 0 0 0 2.0169 8.1616 0.1354 H 0 0 0 0 0 0 4.4810 8.2944 0.4686 H 0 0 0 0 0 0 5.7985 6.2118 0.8153 H 0 0 0 0 0 0 4.6735 4.0138 0.8345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02999012 > 15_S_22_13_17_16 > -17.3269 > 0.000131913 > 1 > 15_S_22_13_17_16 > 15_S_22_13_17_16 > ZINC02999012-2996 $$$$ ZINC03005257 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0670 -1.2331 -0.3310 C 0 0 0 0 0 0 4.3055 -0.1045 0.0653 O 0 0 0 0 0 0 4.3523 0.1183 1.4683 C 0 0 0 0 0 0 3.5445 1.3781 1.7911 C 0 0 0 0 0 0 2.2509 1.3002 1.1205 N 0 0 0 0 0 0 1.1619 2.0478 1.4219 C 0 0 0 0 0 0 1.0999 3.1794 2.6518 S 0 0 0 0 0 0 0.1524 1.6983 0.5803 N 0 0 0 0 0 0 -1.1550 2.2462 0.4716 C 0 0 0 0 0 0 -1.3820 3.6348 0.3600 C 0 0 0 0 0 0 -2.6916 4.1248 0.2011 C 0 0 0 0 0 0 -3.7911 3.2480 0.1365 C 0 0 0 0 0 0 -3.5656 1.8406 0.2264 C 0 0 0 0 0 0 -2.2487 1.3614 0.3805 C 0 0 0 0 0 0 -4.5942 0.9644 0.1666 N 0 0 0 0 0 0 -5.8472 1.4650 0.0304 C 0 0 0 0 0 0 -6.0672 2.8668 -0.0996 C 0 0 0 0 0 0 -5.0371 3.7450 -0.0251 N 0 0 0 0 0 0 -7.3602 3.5036 -0.3550 C 0 0 0 0 0 0 -7.8697 4.7215 0.0076 C 0 0 0 0 0 0 -9.1783 4.7995 -0.5455 C 0 0 0 0 0 0 -9.3706 3.6261 -1.2169 C 0 0 0 0 0 0 -8.2711 2.8308 -1.1173 O 0 0 0 0 0 0 -6.8927 0.4411 0.0675 C 0 0 0 0 0 0 -6.9113 -0.8658 -0.3406 C 0 0 0 0 0 0 -8.2044 -1.3732 -0.0322 C 0 0 0 0 0 0 -8.8807 -0.3413 0.5530 C 0 0 0 0 0 0 -8.0941 0.7662 0.6278 O 0 0 0 0 0 0 6.1205 -1.1084 -0.0767 H 0 0 0 0 0 0 4.6988 -2.1450 0.1411 H 0 0 0 0 0 0 4.9967 -1.3625 -1.4112 H 0 0 0 0 0 0 5.3819 0.2388 1.8090 H 0 0 0 0 0 0 3.9304 -0.7403 1.9937 H 0 0 0 0 0 0 4.0698 2.2663 1.4377 H 0 0 0 0 0 0 3.4322 1.4727 2.8723 H 0 0 0 0 0 0 2.2362 0.6730 0.3298 H 0 0 0 0 0 0 0.3143 0.8874 0.0063 H 0 0 0 0 0 0 -0.5554 4.3315 0.4034 H 0 0 0 0 0 0 -2.8618 5.1878 0.1287 H 0 0 0 0 0 0 -2.1005 0.2956 0.4518 H 0 0 0 0 0 0 -7.3511 5.4605 0.6008 H 0 0 0 0 0 0 -9.8858 5.6120 -0.4660 H 0 0 0 0 0 0 -10.1859 3.2141 -1.7940 H 0 0 0 0 0 0 -6.0850 -1.3843 -0.8040 H 0 0 0 0 0 0 -8.5886 -2.3669 -0.2109 H 0 0 0 0 0 0 -9.8758 -0.2270 0.9586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03005257 > 45.2212 > 0.000128171 > 1 > ZINC03005257-2997 $$$$ ZINC03007381 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.3120 -12.1635 1.1498 C 0 0 0 0 0 0 9.4000 -11.2736 0.9480 O 0 0 0 0 0 0 9.1213 -9.9360 0.7748 C 0 0 0 0 0 0 10.2165 -9.0750 0.5775 C 0 0 0 0 0 0 10.0239 -7.6922 0.3920 C 0 0 0 0 0 0 8.7278 -7.1266 0.3980 C 0 0 0 0 0 0 7.6317 -7.9984 0.5969 C 0 0 0 0 0 0 7.8188 -9.3825 0.7830 C 0 0 0 0 0 0 8.5236 -5.6721 0.2030 C 0 0 0 0 0 0 7.2848 -5.1401 0.2043 N 0 0 0 0 0 0 7.3546 -3.8285 0.0131 C 0 0 0 0 0 0 8.9865 -3.2638 -0.1696 S 0 0 0 0 0 0 9.5692 -4.8393 0.0186 N 0 0 0 0 0 0 5.9515 -2.7685 -0.0506 S 0 0 0 0 0 0 4.5293 -3.8825 0.2043 C 0 0 0 0 0 0 3.1596 -3.2015 0.1968 C 0 0 0 0 0 0 2.1618 -3.8784 0.4306 O 0 0 0 0 0 0 3.1465 -1.8823 -0.0634 N 0 0 0 0 0 0 2.0585 -0.9692 -0.1379 C 0 0 0 0 0 0 0.7003 -1.3623 -0.2160 C 0 0 0 0 0 0 -0.3173 -0.3922 -0.2939 C 0 0 0 0 0 0 0.0024 0.9775 -0.2988 C 0 0 0 0 0 0 1.3618 1.3795 -0.2530 C 0 0 0 0 0 0 2.3751 0.4062 -0.1635 C 0 0 0 0 0 0 1.7167 2.7093 -0.2859 O 0 0 0 0 0 0 0.6814 3.5833 -0.7228 C 0 0 0 0 0 0 -0.6303 3.2244 -0.0074 C 0 0 0 0 0 0 -1.0161 1.9007 -0.3598 O 0 0 0 0 0 0 7.7540 -11.9126 2.0530 H 0 0 0 0 0 0 7.6349 -12.1658 0.2946 H 0 0 0 0 0 0 8.6940 -13.1772 1.2699 H 0 0 0 0 0 0 11.2171 -9.4823 0.5686 H 0 0 0 0 0 0 10.8884 -7.0617 0.2433 H 0 0 0 0 0 0 6.6262 -7.6035 0.6080 H 0 0 0 0 0 0 6.9442 -9.9972 0.9301 H 0 0 0 0 0 0 4.6528 -4.3980 1.1572 H 0 0 0 0 0 0 4.5373 -4.6484 -0.5716 H 0 0 0 0 0 0 4.0700 -1.4908 -0.1847 H 0 0 0 0 0 0 0.4089 -2.4015 -0.2201 H 0 0 0 0 0 0 -1.3508 -0.7009 -0.3435 H 0 0 0 0 0 0 3.4032 0.7331 -0.1184 H 0 0 0 0 0 0 0.9683 4.6106 -0.4980 H 0 0 0 0 0 0 0.5657 3.5089 -1.8051 H 0 0 0 0 0 0 -0.5162 3.3017 1.0749 H 0 0 0 0 0 0 -1.4236 3.9128 -0.2990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03007381 > 9.26128 > 0.000100293 > 1 > ZINC03007381-2998 $$$$ ZINC03007382 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.4190 4.0706 7.2045 C 0 0 0 0 0 0 -2.0976 3.3725 6.9025 C 0 0 0 0 0 0 -1.3180 3.1566 7.8291 O 0 0 0 0 0 0 -1.8205 2.9871 5.4886 C 0 0 0 0 0 0 -0.6001 2.3497 5.1733 C 0 0 0 0 0 0 -0.3067 1.9735 3.8484 C 0 0 0 0 0 0 -1.2242 2.2302 2.8088 C 0 0 0 0 0 0 -2.4521 2.8605 3.1216 C 0 0 0 0 0 0 -2.7449 3.2368 4.4473 C 0 0 0 0 0 0 -0.8552 1.8093 1.5022 N 0 0 0 0 0 0 -1.4057 2.0902 0.3080 C 0 0 0 0 0 0 -2.3870 2.8100 0.1412 O 0 0 0 0 0 0 -0.7375 1.4621 -0.9163 C 0 0 0 0 0 0 0.7670 0.4907 -0.5673 S 0 0 0 0 0 0 1.2910 -0.0864 -2.1448 C 0 0 0 0 0 0 0.6566 0.1796 -3.2799 N 0 0 0 0 0 0 1.2994 -0.4003 -4.3135 C 0 0 0 0 0 0 2.4132 -1.1133 -4.0455 N 0 0 0 0 0 0 2.7019 -1.0710 -2.3805 S 0 0 0 0 0 0 0.7961 -0.2578 -5.6997 C 0 0 0 0 0 0 -0.3682 0.4947 -5.9809 C 0 0 0 0 0 0 -0.8522 0.6343 -7.2969 C 0 0 0 0 0 0 -0.1764 0.0181 -8.3769 C 0 0 0 0 0 0 0.9824 -0.7321 -8.1049 C 0 0 0 0 0 0 1.4619 -0.8684 -6.7877 C 0 0 0 0 0 0 -0.5748 0.0994 -9.6928 O 0 0 0 0 0 0 -1.7410 0.8516 -9.9940 C 0 0 0 0 0 0 -4.2573 3.4267 6.9405 H 0 0 0 0 0 0 -3.4853 4.3029 8.2672 H 0 0 0 0 0 0 -3.4928 5.0020 6.6440 H 0 0 0 0 0 0 0.1210 2.1461 5.9532 H 0 0 0 0 0 0 0.6361 1.4883 3.6406 H 0 0 0 0 0 0 -3.1930 3.0632 2.3632 H 0 0 0 0 0 0 -3.6922 3.7171 4.6417 H 0 0 0 0 0 0 -0.0277 1.2339 1.4343 H 0 0 0 0 0 0 -0.4872 2.2577 -1.6187 H 0 0 0 0 0 0 -1.4645 0.8198 -1.4140 H 0 0 0 0 0 0 -0.9042 0.9762 -5.1759 H 0 0 0 0 0 0 -1.7451 1.2207 -7.4493 H 0 0 0 0 0 0 1.5095 -1.2086 -8.9187 H 0 0 0 0 0 0 2.3548 -1.4519 -6.6167 H 0 0 0 0 0 0 -2.6210 0.4379 -9.4996 H 0 0 0 0 0 0 -1.6246 1.8984 -9.7102 H 0 0 0 0 0 0 -1.9218 0.8199 -11.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03007382 > 6.48368 > 4.603e-05 > 1 > ZINC03007382-2999 $$$$ ZINC03008876 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.9461 6.1148 2.2222 C 0 0 0 0 0 0 -7.6143 4.7928 1.5101 C 0 0 0 0 0 0 -6.1359 4.6693 1.0699 C 0 0 1 0 0 0 -5.9568 5.4698 0.3505 H 0 0 0 0 0 0 -5.1425 4.8635 2.2238 C 0 0 0 0 0 0 -5.2546 4.1107 3.4165 C 0 0 0 0 0 0 -4.3243 4.2856 4.4585 C 0 0 0 0 0 0 -3.2814 5.2207 4.3226 C 0 0 0 0 0 0 -3.1678 5.9796 3.1426 C 0 0 0 0 0 0 -4.0932 5.8006 2.0965 C 0 0 0 0 0 0 -5.8820 3.3623 0.2838 C 0 0 0 0 0 0 -6.6157 3.0856 -0.6624 O 0 0 0 0 0 0 -4.8445 2.6079 0.6823 N 0 0 0 0 0 0 -4.3717 1.4170 0.2346 C 0 0 0 0 0 0 -4.8999 0.5476 -0.6795 C 0 0 0 0 0 0 -3.9985 -0.5277 -0.6555 C 0 0 0 0 0 0 -2.9907 -0.3745 0.1858 N 0 0 0 0 0 0 -3.2066 0.8481 0.7384 N 0 0 0 0 0 0 -2.3066 1.3476 1.7095 C 0 0 0 0 0 0 -1.8469 2.6818 1.6461 C 0 0 0 0 0 0 -0.9539 3.1690 2.6205 C 0 0 0 0 0 0 -0.5178 2.3257 3.6607 C 0 0 0 0 0 0 -0.9656 0.9922 3.7214 C 0 0 0 0 0 0 -1.8540 0.5027 2.7456 C 0 0 0 0 0 0 -0.4282 -0.0387 4.9950 Cl 0 0 0 0 0 0 -4.2484 -1.7071 -1.5230 C 0 0 0 0 0 0 -5.8345 -1.2431 -2.3446 S 0 0 0 0 0 0 -6.8933 -2.1395 -1.8591 O 0 0 0 0 0 0 -5.5902 -1.0848 -3.7852 O 0 0 0 0 0 0 -6.0802 0.4266 -1.5925 C 0 0 0 0 0 0 -7.7117 6.9724 1.5911 H 0 0 0 0 0 0 -9.0070 6.1661 2.4685 H 0 0 0 0 0 0 -7.3890 6.2230 3.1534 H 0 0 0 0 0 0 -8.2607 4.6990 0.6357 H 0 0 0 0 0 0 -7.8806 3.9601 2.1617 H 0 0 0 0 0 0 -6.0530 3.3925 3.5398 H 0 0 0 0 0 0 -4.4138 3.7061 5.3665 H 0 0 0 0 0 0 -2.5712 5.3580 5.1255 H 0 0 0 0 0 0 -2.3707 6.7022 3.0412 H 0 0 0 0 0 0 -3.9932 6.3929 1.1977 H 0 0 0 0 0 0 -4.3412 3.0008 1.4664 H 0 0 0 0 0 0 -2.1638 3.3332 0.8443 H 0 0 0 0 0 0 -0.6041 4.1899 2.5709 H 0 0 0 0 0 0 0.1653 2.6973 4.4107 H 0 0 0 0 0 0 -2.1922 -0.5224 2.7920 H 0 0 0 0 0 0 -4.3959 -2.6248 -0.9588 H 0 0 0 0 0 0 -3.4819 -1.8417 -2.2824 H 0 0 0 0 0 0 -7.0385 0.4427 -1.0770 H 0 0 0 0 0 0 -6.0929 1.1686 -2.3891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03008876 > 3_S_11_5_2_4 > -14.4387 > 0.00011875 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC03008876-3000 $$$$ ZINC03017522 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.4228 5.2968 1.5913 C 0 0 0 0 0 0 -3.4412 6.1302 0.7929 C 0 0 0 0 0 0 -3.9035 7.1896 -0.0140 C 0 0 0 0 0 0 -2.9877 7.9636 -0.7513 C 0 0 0 0 0 0 -1.6106 7.6778 -0.6902 C 0 0 0 0 0 0 -1.1403 6.6111 0.1064 C 0 0 0 0 0 0 -2.0612 5.8453 0.8519 C 0 0 0 0 0 0 0.1668 6.3053 0.1707 N 0 0 0 0 0 0 1.3591 6.4265 -1.0684 S 0 0 0 0 0 0 1.5950 7.8672 -1.2462 O 0 0 0 0 0 0 2.4440 5.5311 -0.6436 O 0 0 0 0 0 0 0.5425 5.7562 -2.5267 C 0 0 0 0 0 0 0.3306 6.6195 -3.6214 C 0 0 0 0 0 0 -0.3306 6.1620 -4.7819 C 0 0 0 0 0 0 -0.7542 4.8145 -4.8461 C 0 0 0 0 0 0 -0.5447 3.9511 -3.7525 C 0 0 0 0 0 0 0.0965 4.4134 -2.5855 C 0 0 0 0 0 0 0.2868 3.3082 -1.2688 Cl 0 0 0 0 0 0 -0.5308 7.0980 -5.9378 C 0 0 0 0 0 0 0.2704 7.9986 -6.1697 O 0 0 0 0 0 0 -1.6582 6.9229 -6.6360 N 0 0 0 0 0 0 -2.0579 7.7661 -7.7508 C 0 0 0 0 0 0 -3.2916 7.2015 -8.4215 C 0 0 0 0 0 0 -4.4700 7.8381 -8.4956 C 0 0 0 0 0 0 -4.7012 4.4035 1.0318 H 0 0 0 0 0 0 -3.9853 4.9857 2.5405 H 0 0 0 0 0 0 -5.3296 5.8616 1.8102 H 0 0 0 0 0 0 -4.9587 7.4178 -0.0658 H 0 0 0 0 0 0 -3.3394 8.7837 -1.3601 H 0 0 0 0 0 0 -0.9231 8.2945 -1.2510 H 0 0 0 0 0 0 -1.7147 5.0274 1.4672 H 0 0 0 0 0 0 0.4305 5.6317 0.8710 H 0 0 0 0 0 0 0.6770 7.6426 -3.5669 H 0 0 0 0 0 0 -1.2326 4.4289 -5.7352 H 0 0 0 0 0 0 -0.8771 2.9244 -3.8053 H 0 0 0 0 0 0 -2.2942 6.2038 -6.3330 H 0 0 0 0 0 0 -2.2449 8.7804 -7.3930 H 0 0 0 0 0 0 -1.2501 7.8273 -8.4830 H 0 0 0 0 0 0 -3.1912 6.2230 -8.8705 H 0 0 0 0 0 0 -5.3167 7.3870 -8.9926 H 0 0 0 0 0 0 -4.6083 8.8188 -8.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03017522 > -12.452 > 5.55583e-05 > 1 > ZINC03017522-3001 $$$$ ZINC03018547 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2194 4.8369 2.6283 C 0 0 0 0 0 0 -2.7310 5.3287 1.2851 C 0 0 0 0 0 0 -3.8546 6.1823 1.2532 C 0 0 0 0 0 0 -4.3605 6.6517 0.0268 C 0 0 0 0 0 0 -3.7463 6.2688 -1.1789 C 0 0 0 0 0 0 -2.6246 5.4192 -1.1559 C 0 0 0 0 0 0 -2.1067 4.9474 0.0697 C 0 0 0 0 0 0 -0.8941 4.0295 0.0448 C 0 0 0 0 0 0 -1.4371 2.2979 0.0280 S 0 0 0 0 0 0 0.1716 1.4225 0.0084 C 0 0 0 0 0 0 1.3260 2.0284 -0.0128 N 0 0 0 0 0 0 2.4126 1.1849 -0.0332 C 0 0 0 0 0 0 2.4239 -0.1845 -0.0355 C 0 0 0 0 0 0 3.7432 -0.7615 -0.0464 C 0 0 0 0 0 0 4.7199 0.2175 -0.0883 C 0 0 0 0 0 0 4.0245 1.8257 -0.0678 S 0 0 0 0 0 0 6.1862 0.1063 -0.1604 C 0 0 0 0 0 0 6.7697 -0.9646 -0.3320 O 0 0 0 0 0 0 6.8236 1.2827 -0.0204 O 0 0 0 0 0 0 8.2386 1.3144 -0.0712 C 0 0 0 0 0 0 4.0259 -2.2434 -0.0261 C 0 0 0 0 0 0 1.0857 -0.8495 -0.0304 C 0 0 0 0 0 0 0.9421 -2.0753 -0.0665 O 0 0 0 0 0 0 0.0286 0.0034 0.0099 N 0 0 0 0 0 0 -1.2464 -0.5836 0.0439 N 0 0 0 0 0 0 -1.2358 5.2567 2.8396 H 0 0 0 0 0 0 -2.8875 5.1293 3.4388 H 0 0 0 0 0 0 -2.1457 3.7494 2.6398 H 0 0 0 0 0 0 -4.3388 6.4820 2.1715 H 0 0 0 0 0 0 -5.2220 7.3034 0.0117 H 0 0 0 0 0 0 -4.1360 6.6255 -2.1213 H 0 0 0 0 0 0 -2.1630 5.1283 -2.0885 H 0 0 0 0 0 0 -0.2472 4.2116 0.9027 H 0 0 0 0 0 0 -0.2949 4.2276 -0.8446 H 0 0 0 0 0 0 8.5922 2.3371 0.0581 H 0 0 0 0 0 0 8.6693 0.7012 0.7214 H 0 0 0 0 0 0 8.6009 0.9464 -1.0320 H 0 0 0 0 0 0 4.1177 -2.6404 -1.0370 H 0 0 0 0 0 0 4.9456 -2.4796 0.5074 H 0 0 0 0 0 0 3.2460 -2.8084 0.4815 H 0 0 0 0 0 0 -1.7229 -0.3904 -0.8341 H 0 0 0 0 0 0 -1.1093 -1.5931 0.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03018547 > 19.0927 > 4.75571e-05 > 1 > ZINC03018547-3002 $$$$ ZINC03018658 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1853 2.5986 -13.4978 C 0 0 0 0 0 0 0.8027 1.9865 -13.2569 C 0 0 0 0 0 0 0.5137 2.0201 -11.8702 O 0 0 0 0 0 0 -0.6614 1.5319 -11.4270 C 0 0 0 0 0 0 -1.5155 1.0420 -12.1681 O 0 0 0 0 0 0 -0.8187 1.6433 -9.9474 C 0 0 0 0 0 0 -2.0115 1.1848 -9.3433 C 0 0 0 0 0 0 -2.1942 1.2778 -7.9500 C 0 0 0 0 0 0 -1.1848 1.8384 -7.1374 C 0 0 0 0 0 0 0.0128 2.2901 -7.7328 C 0 0 0 0 0 0 0.1937 2.1963 -9.1264 C 0 0 0 0 0 0 -1.3510 1.9190 -5.7217 N 0 0 0 0 0 0 -0.5259 1.1580 -4.8780 C 0 0 0 0 0 0 -0.7907 1.3944 -3.5832 C 0 0 0 0 0 0 -2.0689 2.5736 -3.3508 S 0 0 0 0 0 0 -2.2361 2.7500 -5.0854 C 0 0 0 0 0 0 -3.3300 3.8230 -5.7494 S 0 0 0 0 0 0 -0.1696 0.7942 -2.3970 C 0 0 0 0 0 0 0.7125 -0.0638 -2.4309 O 0 0 0 0 0 0 -0.6374 1.2519 -1.2301 N 0 0 0 0 0 0 -0.1802 0.8097 0.0756 C 0 0 0 0 0 0 -0.9065 1.5142 1.1774 C 0 0 0 0 0 0 -0.8318 1.4425 2.5407 C 0 0 0 0 0 0 -1.7863 2.3680 3.0472 C 0 0 0 0 0 0 -2.3757 2.9388 1.9553 C 0 0 0 0 0 0 -1.8515 2.4301 0.8071 O 0 0 0 0 0 0 0.4145 0.2635 -5.3718 N 0 0 0 0 0 0 2.2198 3.6339 -13.1577 H 0 0 0 0 0 0 2.9579 2.0432 -12.9658 H 0 0 0 0 0 0 2.4348 2.5865 -14.5588 H 0 0 0 0 0 0 0.7789 0.9563 -13.6154 H 0 0 0 0 0 0 0.0429 2.5437 -13.8071 H 0 0 0 0 0 0 -2.7977 0.7589 -9.9514 H 0 0 0 0 0 0 -3.1140 0.9198 -7.5096 H 0 0 0 0 0 0 0.7960 2.7114 -7.1182 H 0 0 0 0 0 0 1.1185 2.5554 -9.5547 H 0 0 0 0 0 0 -1.3603 1.9552 -1.2269 H 0 0 0 0 0 0 -0.3281 -0.2677 0.1653 H 0 0 0 0 0 0 0.8920 0.9913 0.1643 H 0 0 0 0 0 0 -0.1700 0.8012 3.1050 H 0 0 0 0 0 0 -2.0138 2.5889 4.0802 H 0 0 0 0 0 0 -3.1460 3.6854 1.8226 H 0 0 0 0 0 0 0.9584 -0.3198 -4.7421 H 0 0 0 0 0 0 0.5058 0.0647 -6.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03018658 > 44.67 > 0.000146623 > 1 > ZINC03018658-3003 $$$$ ZINC03020942 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.0338 -5.0722 -1.7487 C 0 0 0 0 0 0 6.6302 -4.7973 -1.2507 C 0 0 0 0 0 0 6.3656 -4.7599 0.1337 C 0 0 0 0 0 0 5.0610 -4.5031 0.5981 C 0 0 0 0 0 0 4.0129 -4.2852 -0.3198 C 0 0 0 0 0 0 4.2785 -4.3229 -1.7044 C 0 0 0 0 0 0 5.5821 -4.5829 -2.1689 C 0 0 0 0 0 0 2.6131 -3.9779 0.1724 C 0 0 0 0 0 0 2.2917 -2.5843 -0.0712 N 0 0 0 0 0 0 1.1059 -2.0255 0.1943 C 0 0 0 0 0 0 0.1574 -2.6536 0.6560 O 0 0 0 0 0 0 1.0165 -0.5642 -0.1291 C 0 0 0 0 0 0 2.0751 0.2943 0.2450 C 0 0 0 0 0 0 2.0321 1.6610 -0.0832 C 0 0 0 0 0 0 0.9175 2.1992 -0.7531 C 0 0 0 0 0 0 -0.1582 1.3559 -1.0968 C 0 0 0 0 0 0 -0.1114 -0.0207 -0.7923 C 0 0 0 0 0 0 -1.1450 -0.8059 -1.1764 F 0 0 0 0 0 0 3.4371 2.7044 0.3037 S 0 0 0 0 0 0 3.0420 4.1165 0.1878 O 0 0 0 0 0 0 4.1129 2.1900 1.5036 O 0 0 0 0 0 0 4.5080 2.3986 -1.0315 N 0 0 0 0 0 0 4.4980 3.3115 -2.1757 C 0 0 0 0 0 0 5.0903 2.5360 -3.3699 C 0 0 0 0 0 0 5.4501 1.2329 -2.7232 C 0 0 0 0 0 0 5.1007 1.2416 -1.3766 C 0 0 0 0 0 0 5.3869 0.1292 -0.5607 C 0 0 0 0 0 0 5.9957 -1.0023 -1.1464 C 0 0 0 0 0 0 6.3255 -1.0103 -2.5216 C 0 0 0 0 0 0 6.0602 0.1190 -3.3262 C 0 0 0 0 0 0 8.1912 -6.1457 -1.8552 H 0 0 0 0 0 0 8.2041 -4.6018 -2.7176 H 0 0 0 0 0 0 8.7769 -4.6832 -1.0519 H 0 0 0 0 0 0 7.1617 -4.9272 0.8453 H 0 0 0 0 0 0 4.8711 -4.4711 1.6615 H 0 0 0 0 0 0 3.4813 -4.1538 -2.4143 H 0 0 0 0 0 0 5.7729 -4.6143 -3.2321 H 0 0 0 0 0 0 2.5236 -4.1968 1.2380 H 0 0 0 0 0 0 1.8977 -4.6208 -0.3442 H 0 0 0 0 0 0 3.0156 -2.0152 -0.4811 H 0 0 0 0 0 0 2.9314 -0.0877 0.7795 H 0 0 0 0 0 0 0.8948 3.2511 -0.9988 H 0 0 0 0 0 0 -1.0202 1.7575 -1.6092 H 0 0 0 0 0 0 3.4848 3.6538 -2.3904 H 0 0 0 0 0 0 5.0993 4.1888 -1.9336 H 0 0 0 0 0 0 4.3579 2.3808 -4.1625 H 0 0 0 0 0 0 5.9728 3.0258 -3.7824 H 0 0 0 0 0 0 5.1670 0.1366 0.4961 H 0 0 0 0 0 0 6.2201 -1.8672 -0.5383 H 0 0 0 0 0 0 6.7943 -1.8834 -2.9528 H 0 0 0 0 0 0 6.3225 0.1265 -4.3741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03020942 > -0.206918 > 0.000136705 > 1 > ZINC03020942-3004 $$$$ ZINC03021718 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.9516 5.9079 2.2649 C 0 0 0 0 0 0 7.8563 4.8356 2.2557 C 0 0 0 0 0 0 6.6713 5.3235 1.5340 N 0 0 0 0 0 0 5.5848 5.9193 2.3306 C 0 0 0 0 0 0 4.7759 4.8618 3.0982 C 0 0 0 0 0 0 6.4524 4.9469 -0.1460 S 0 0 0 0 0 0 7.7898 4.7616 -0.7283 O 0 0 0 0 0 0 5.5161 5.9334 -0.7040 O 0 0 0 0 0 0 5.6391 3.3520 -0.0985 C 0 0 0 0 0 0 6.4113 2.1827 0.0339 C 0 0 0 0 0 0 5.7750 0.9275 0.0742 C 0 0 0 0 0 0 4.3703 0.8508 -0.0181 C 0 0 0 0 0 0 3.5752 2.0320 -0.1575 C 0 0 0 0 0 0 4.2368 3.2807 -0.2022 C 0 0 0 0 0 0 2.2017 1.6018 -0.2188 C 0 0 0 0 0 0 2.2208 0.1849 -0.1184 C 0 0 0 0 0 0 3.5295 -0.2604 -0.0006 N 0 0 0 0 0 0 3.8048 -1.2278 0.0817 H 0 0 0 0 0 0 1.1064 -0.5984 -0.1361 N 0 0 0 0 0 0 0.0089 0.1583 -0.2561 C 0 0 0 0 0 0 -0.0837 1.4965 -0.3588 N 0 0 0 0 0 0 1.0331 2.2459 -0.3391 N 0 0 0 0 0 0 -1.5137 -0.7622 -0.3044 S 0 0 0 0 0 0 -2.7537 0.5404 -0.0328 C 0 0 0 0 0 0 -4.1397 -0.0741 0.0556 C 0 0 0 0 0 0 -4.7372 -0.6260 -1.0983 C 0 0 0 0 0 0 -6.0230 -1.1972 -1.0286 C 0 0 0 0 0 0 -6.7179 -1.2185 0.1962 C 0 0 0 0 0 0 -6.1249 -0.6690 1.3497 C 0 0 0 0 0 0 -4.8396 -0.0981 1.2821 C 0 0 0 0 0 0 -4.2850 0.4273 2.4004 F 0 0 0 0 0 0 9.2479 6.1739 1.2493 H 0 0 0 0 0 0 8.6137 6.8172 2.7623 H 0 0 0 0 0 0 9.8407 5.5531 2.7862 H 0 0 0 0 0 0 7.5980 4.5580 3.2770 H 0 0 0 0 0 0 8.2300 3.9324 1.7725 H 0 0 0 0 0 0 6.0099 6.6428 3.0271 H 0 0 0 0 0 0 4.9237 6.4887 1.6758 H 0 0 0 0 0 0 5.3899 4.3114 3.8101 H 0 0 0 0 0 0 3.9730 5.3357 3.6635 H 0 0 0 0 0 0 4.3139 4.1403 2.4268 H 0 0 0 0 0 0 7.4872 2.2598 0.0968 H 0 0 0 0 0 0 6.3684 0.0298 0.1735 H 0 0 0 0 0 0 3.6643 4.1908 -0.3100 H 0 0 0 0 0 0 -2.5125 1.0887 0.8786 H 0 0 0 0 0 0 -2.7268 1.2547 -0.8563 H 0 0 0 0 0 0 -4.2048 -0.6163 -2.0386 H 0 0 0 0 0 0 -6.4747 -1.6208 -1.9145 H 0 0 0 0 0 0 -7.7036 -1.6569 0.2522 H 0 0 0 0 0 0 -6.6528 -0.6836 2.2916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03021718 > 5.55729 > 6.85876e-05 > 1 > ZINC03021718-3005 $$$$ ZINC03021862 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.4905 0.2119 2.0527 C 0 0 0 0 0 0 -1.9011 1.3603 1.1460 C 0 0 0 0 0 0 -3.1963 1.9049 1.2774 C 0 0 0 0 0 0 -3.6087 2.9697 0.4561 C 0 0 0 0 0 0 -2.7274 3.4936 -0.5059 C 0 0 0 0 0 0 -1.4343 2.9563 -0.6451 C 0 0 0 0 0 0 -1.0045 1.8914 0.1844 C 0 0 0 0 0 0 0.2825 1.2963 0.0701 N 0 0 0 0 0 0 1.4007 1.7748 -0.5007 C 0 0 0 0 0 0 1.5345 2.9061 -0.9592 O 0 0 0 0 0 0 2.5754 0.8404 -0.4488 C 0 0 0 0 0 0 2.4106 -0.5558 -0.6102 C 0 0 0 0 0 0 3.5294 -1.4123 -0.5764 C 0 0 0 0 0 0 4.8243 -0.8889 -0.3930 C 0 0 0 0 0 0 4.9967 0.5064 -0.2507 C 0 0 0 0 0 0 3.8775 1.3636 -0.2833 C 0 0 0 0 0 0 6.6279 1.2338 -0.0316 S 0 0 0 0 0 0 7.6112 0.4714 -0.8131 O 0 0 0 0 0 0 6.5277 2.6917 -0.1867 O 0 0 0 0 0 0 6.9734 0.9607 1.6256 N 0 0 1 0 0 0 7.3089 -0.3892 2.0717 C 0 0 0 0 0 0 7.9516 -0.3412 3.4184 C 0 0 0 0 0 0 7.5140 0.3245 4.5358 C 0 0 0 0 0 0 8.3726 0.1566 5.6617 C 0 0 0 0 0 0 9.4542 -0.6385 5.3880 C 0 0 0 0 0 0 9.4384 -1.1977 3.7382 S 0 0 0 0 0 0 5.8726 -1.7450 -0.3424 F 0 0 0 0 0 0 -0.5977 0.4740 2.6213 H 0 0 0 0 0 0 -2.2777 -0.0303 2.7674 H 0 0 0 0 0 0 -1.2860 -0.6842 1.4666 H 0 0 0 0 0 0 -3.8842 1.5102 2.0111 H 0 0 0 0 0 0 -4.6013 3.3834 0.5622 H 0 0 0 0 0 0 -3.0419 4.3084 -1.1418 H 0 0 0 0 0 0 -0.7911 3.3769 -1.4037 H 0 0 0 0 0 0 0.3871 0.4036 0.5197 H 0 0 0 0 0 0 1.4308 -0.9809 -0.7774 H 0 0 0 0 0 0 3.4016 -2.4783 -0.6973 H 0 0 0 0 0 0 4.0233 2.4306 -0.1817 H 0 0 0 0 0 0 7.6508 1.6454 1.9556 H 0 0 0 0 0 0 6.4080 -1.0013 2.1046 H 0 0 0 0 0 0 7.9861 -0.8538 1.3524 H 0 0 0 0 0 0 6.6151 0.9228 4.5797 H 0 0 0 0 0 0 8.1688 0.6190 6.6171 H 0 0 0 0 0 0 10.2588 -0.9304 6.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03021862 > -2.61562 > 6.18574e-05 > 1 > 20_R_17_21_39 > 20_R_17_21_39 > ZINC03021862-3006 $$$$ ZINC03022020 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3293 4.2163 0.3581 C 0 0 0 0 0 0 -1.1762 3.2353 0.9065 C 0 0 0 0 0 0 -0.7151 1.9133 1.0480 C 0 0 0 0 0 0 0.5900 1.5719 0.6447 C 0 0 0 0 0 0 1.4505 2.5513 0.0972 C 0 0 0 0 0 0 0.9771 3.8794 -0.0467 C 0 0 0 0 0 0 2.7501 2.1181 -0.2860 N 0 0 0 0 0 0 3.7918 2.8102 -0.7719 C 0 0 0 0 0 0 3.8357 4.0308 -0.8948 O 0 0 0 0 0 0 5.0030 1.9777 -1.0820 C 0 0 0 0 0 0 4.8821 0.6666 -1.6011 C 0 0 0 0 0 0 6.0340 -0.0900 -1.8964 C 0 0 0 0 0 0 7.3183 0.4508 -1.6900 C 0 0 0 0 0 0 7.4444 1.7678 -1.1914 C 0 0 0 0 0 0 6.2923 2.5238 -0.8941 C 0 0 0 0 0 0 9.0456 2.5358 -0.9014 S 0 0 0 0 0 0 10.0905 1.8387 -1.6637 O 0 0 0 0 0 0 8.9006 3.9946 -1.0028 O 0 0 0 0 0 0 9.3304 2.2074 0.7601 N 0 0 1 0 0 0 9.6844 0.8466 1.1708 C 0 0 0 0 0 0 8.8373 0.4635 2.4005 C 0 0 0 0 0 0 8.8548 -1.0459 2.6932 C 0 0 0 0 0 0 10.0129 -1.5363 3.5808 C 0 0 0 0 0 0 11.3910 -0.8990 3.3280 C 0 0 0 0 0 0 11.7214 -0.6055 1.8552 C 0 0 0 0 0 0 11.2064 0.7668 1.3889 C 0 0 0 0 0 0 8.3971 -0.3200 -1.9647 F 0 0 0 0 0 0 1.1277 -0.0626 0.8239 Cl 0 0 0 0 0 0 -0.6803 5.2324 0.2457 H 0 0 0 0 0 0 -2.1781 3.4963 1.2164 H 0 0 0 0 0 0 -1.3634 1.1573 1.4662 H 0 0 0 0 0 0 1.5908 4.6623 -0.4656 H 0 0 0 0 0 0 2.9131 1.1309 -0.1615 H 0 0 0 0 0 0 3.9104 0.2318 -1.7894 H 0 0 0 0 0 0 5.9394 -1.0926 -2.2875 H 0 0 0 0 0 0 6.4077 3.5309 -0.5167 H 0 0 0 0 0 0 9.9763 2.9058 1.1227 H 0 0 0 0 0 0 9.4267 0.1686 0.3558 H 0 0 0 0 0 0 9.1345 1.0344 3.2812 H 0 0 0 0 0 0 7.8021 0.7447 2.2003 H 0 0 0 0 0 0 8.8546 -1.5987 1.7527 H 0 0 0 0 0 0 7.9200 -1.3212 3.1831 H 0 0 0 0 0 0 10.0938 -2.6178 3.4628 H 0 0 0 0 0 0 9.7534 -1.3791 4.6287 H 0 0 0 0 0 0 12.1496 -1.5690 3.7352 H 0 0 0 0 0 0 11.4823 0.0190 3.9103 H 0 0 0 0 0 0 11.3644 -1.4032 1.2024 H 0 0 0 0 0 0 12.8069 -0.6012 1.7485 H 0 0 0 0 0 0 11.7006 1.0084 0.4459 H 0 0 0 0 0 0 11.5291 1.5330 2.0949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03022020 > 10.0689 > 0.000117606 > 1 > 19_R_16_20_37 > 19_R_16_20_37 > ZINC03022020-3007 $$$$ ZINC03022033 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.3565 3.7900 0.0566 C 0 0 0 0 0 0 -3.3131 3.1036 0.8273 C 0 0 0 0 0 0 -3.0063 1.8360 1.3561 C 0 0 0 0 0 0 -1.7454 1.2562 1.1181 C 0 0 0 0 0 0 -0.7751 1.9407 0.3505 C 0 0 0 0 0 0 -1.0938 3.2139 -0.1842 C 0 0 0 0 0 0 0.4692 1.2795 0.1557 N 0 0 0 0 0 0 1.5971 1.7034 -0.4347 C 0 0 0 0 0 0 1.7907 2.8405 -0.8544 O 0 0 0 0 0 0 2.7081 0.6920 -0.4614 C 0 0 0 0 0 0 2.4425 -0.6904 -0.6095 C 0 0 0 0 0 0 3.5027 -1.6183 -0.6467 C 0 0 0 0 0 0 4.8384 -1.1823 -0.5492 C 0 0 0 0 0 0 5.1109 0.1987 -0.4221 C 0 0 0 0 0 0 4.0502 1.1273 -0.3828 C 0 0 0 0 0 0 6.7950 0.8219 -0.3047 S 0 0 0 0 0 0 7.7207 -0.0849 -0.9975 O 0 0 0 0 0 0 6.7732 2.2554 -0.6287 O 0 0 0 0 0 0 7.1410 0.7311 1.3780 N 0 0 2 0 0 0 7.3237 -0.5601 2.0446 C 0 0 0 0 0 0 6.0127 -1.0384 2.7023 C 0 0 0 0 0 0 6.3124 -1.1958 4.1965 C 0 0 0 0 0 0 7.5161 -0.2933 4.4556 C 0 0 0 0 0 0 8.3472 -0.4154 3.1801 C 0 0 0 0 0 0 5.8260 -2.1084 -0.5573 F 0 0 0 0 0 0 -1.3978 -0.3064 1.7739 Cl 0 0 0 0 0 0 -2.5895 4.7625 -0.3540 H 0 0 0 0 0 0 -4.2812 3.5477 1.0105 H 0 0 0 0 0 0 -3.7394 1.3051 1.9455 H 0 0 0 0 0 0 -0.3927 3.7725 -0.7855 H 0 0 0 0 0 0 0.5086 0.3475 0.5380 H 0 0 0 0 0 0 1.4293 -1.0541 -0.7088 H 0 0 0 0 0 0 3.2974 -2.6736 -0.7540 H 0 0 0 0 0 0 4.2731 2.1821 -0.2959 H 0 0 0 0 0 0 6.6529 1.4437 1.9153 H 0 0 0 0 0 0 7.6883 -1.2881 1.3162 H 0 0 0 0 0 0 5.2083 -0.3148 2.5637 H 0 0 0 0 0 0 5.6708 -1.9815 2.2733 H 0 0 0 0 0 0 6.5841 -2.2314 4.4070 H 0 0 0 0 0 0 5.4574 -0.9458 4.8256 H 0 0 0 0 0 0 8.0735 -0.5791 5.3483 H 0 0 0 0 0 0 7.1875 0.7390 4.5838 H 0 0 0 0 0 0 8.9540 -1.3209 3.2329 H 0 0 0 0 0 0 9.0360 0.4199 3.0423 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03022033 > 14.2342 > 0.000122216 > 1 > 19_S_16_20_35 > 19_S_16_20_35 > ZINC03022033-3008 $$$$ ZINC03022128 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.6124 13.0667 8.2441 C 0 0 0 0 0 0 3.2975 11.7095 8.8844 C 0 0 0 0 0 0 3.1034 10.5973 7.8441 C 0 0 0 0 0 0 2.7883 9.2405 8.4906 C 0 0 0 0 0 0 2.6115 8.2124 7.4760 N 0 0 0 0 0 0 2.3543 6.9287 7.7508 C 0 0 0 0 0 0 2.2120 6.5032 8.8950 O 0 0 0 0 0 0 2.1669 6.0371 6.5569 C 0 0 0 0 0 0 1.2643 4.9536 6.6280 C 0 0 0 0 0 0 1.0842 4.0976 5.5237 C 0 0 0 0 0 0 1.8188 4.3099 4.3399 C 0 0 0 0 0 0 2.7291 5.3833 4.2644 C 0 0 0 0 0 0 2.9086 6.2388 5.3690 C 0 0 0 0 0 0 1.6262 3.4071 3.1410 C 0 0 0 0 0 0 0.8529 4.0820 2.1039 N 0 0 2 0 0 0 1.5170 4.1920 0.5314 S 0 0 0 0 0 0 2.9199 4.6040 0.6831 O 0 0 0 0 0 0 0.5754 4.9873 -0.2663 O 0 0 0 0 0 0 1.4659 2.4943 -0.0373 C 0 0 0 0 0 0 0.2343 1.8114 -0.0516 C 0 0 0 0 0 0 0.1866 0.4682 -0.4780 C 0 0 0 0 0 0 1.3688 -0.1843 -0.8836 C 0 0 0 0 0 0 2.5998 0.5029 -0.8637 C 0 0 0 0 0 0 2.6512 1.8464 -0.4379 C 0 0 0 0 0 0 1.3095 -1.8270 -1.4021 Cl 0 0 0 0 0 0 3.7446 13.8349 9.0068 H 0 0 0 0 0 0 4.5297 13.0241 7.6559 H 0 0 0 0 0 0 2.8060 13.3908 7.5854 H 0 0 0 0 0 0 2.3985 11.8009 9.4958 H 0 0 0 0 0 0 4.1052 11.4378 9.5657 H 0 0 0 0 0 0 4.0054 10.5120 7.2362 H 0 0 0 0 0 0 2.2951 10.8761 7.1662 H 0 0 0 0 0 0 1.8807 9.3086 9.0935 H 0 0 0 0 0 0 3.5948 8.9452 9.1647 H 0 0 0 0 0 0 2.6531 8.4779 6.5056 H 0 0 0 0 0 0 0.7054 4.7814 7.5378 H 0 0 0 0 0 0 0.3816 3.2795 5.5937 H 0 0 0 0 0 0 3.2962 5.5476 3.3576 H 0 0 0 0 0 0 3.6285 7.0411 5.2972 H 0 0 0 0 0 0 1.1116 2.4904 3.4312 H 0 0 0 0 0 0 2.6042 3.1079 2.7595 H 0 0 0 0 0 0 0.5876 5.0166 2.4097 H 0 0 0 0 0 0 -0.6622 2.3268 0.2623 H 0 0 0 0 0 0 -0.7544 -0.0624 -0.4955 H 0 0 0 0 0 0 3.5026 -0.0019 -1.1756 H 0 0 0 0 0 0 3.5898 2.3816 -0.4187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03022128 > -20.5285 > 0.000111842 > 1 > 15_R_16_14_42 > 15_R_16_14_42 > ZINC03022128-3009 $$$$ ZINC03022129 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.1715 11.8671 8.6316 C 0 0 0 0 0 0 2.9887 10.7278 7.6232 C 0 0 0 0 0 0 2.7415 9.3760 8.3075 C 0 0 0 0 0 0 2.5734 8.3207 7.3202 N 0 0 0 0 0 0 2.3698 7.0350 7.6289 C 0 0 0 0 0 0 2.2746 6.6295 8.7852 O 0 0 0 0 0 0 2.1812 6.1117 6.4595 C 0 0 0 0 0 0 1.3198 4.9993 6.5786 C 0 0 0 0 0 0 1.1396 4.1137 5.4979 C 0 0 0 0 0 0 1.8334 4.3256 4.2896 C 0 0 0 0 0 0 2.7027 5.4281 4.1660 C 0 0 0 0 0 0 2.8823 6.3132 5.2471 C 0 0 0 0 0 0 1.6399 3.3908 3.1156 C 0 0 0 0 0 0 0.8147 4.0155 2.0872 N 0 0 2 0 0 0 1.4309 4.1148 0.4946 S 0 0 0 0 0 0 2.8218 4.5789 0.5979 O 0 0 0 0 0 0 0.4398 4.8592 -0.2924 O 0 0 0 0 0 0 1.4247 2.4045 -0.0373 C 0 0 0 0 0 0 0.2182 1.6786 -0.0026 C 0 0 0 0 0 0 0.2068 0.3257 -0.3998 C 0 0 0 0 0 0 1.3998 -0.2935 -0.8252 C 0 0 0 0 0 0 2.6056 0.4367 -0.8544 C 0 0 0 0 0 0 2.6208 1.7900 -0.4580 C 0 0 0 0 0 0 1.3849 -1.9481 -1.3079 Cl 0 0 0 0 0 0 2.2871 11.9856 9.2586 H 0 0 0 0 0 0 4.0236 11.6822 9.2867 H 0 0 0 0 0 0 3.3454 12.8151 8.1216 H 0 0 0 0 0 0 3.8763 10.6657 6.9918 H 0 0 0 0 0 0 2.1530 10.9670 6.9639 H 0 0 0 0 0 0 1.8494 9.4250 8.9351 H 0 0 0 0 0 0 3.5769 9.1245 8.9641 H 0 0 0 0 0 0 2.5785 8.5663 6.3438 H 0 0 0 0 0 0 0.7926 4.8275 7.5072 H 0 0 0 0 0 0 0.4687 3.2734 5.6047 H 0 0 0 0 0 0 3.2385 5.5922 3.2404 H 0 0 0 0 0 0 3.5712 7.1382 5.1384 H 0 0 0 0 0 0 1.1664 2.4632 3.4393 H 0 0 0 0 0 0 2.6169 3.1177 2.7128 H 0 0 0 0 0 0 0.5248 4.9467 2.3811 H 0 0 0 0 0 0 -0.6870 2.1688 0.3259 H 0 0 0 0 0 0 -0.7148 -0.2379 -0.3797 H 0 0 0 0 0 0 3.5169 -0.0428 -1.1813 H 0 0 0 0 0 0 3.5398 2.3581 -0.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03022129 > -22.4044 > 0.000107911 > 1 > 14_R_15_13_39 > 14_R_15_13_39 > ZINC03022129-3010 $$$$ ZINC03022137 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8654 5.8464 4.0417 C 0 0 0 0 0 0 1.8134 6.7774 5.0975 C 0 0 0 0 0 0 1.4018 6.3711 6.3889 C 0 0 0 0 0 0 1.0174 5.0285 6.5968 C 0 0 0 0 0 0 1.0681 4.0970 5.5412 C 0 0 0 0 0 0 1.4996 4.5032 4.2625 C 0 0 0 0 0 0 1.5421 3.5184 3.1141 C 0 0 0 0 0 0 0.4822 3.7977 2.1510 N 0 0 2 0 0 0 0.9061 4.0136 0.5078 S 0 0 0 0 0 0 2.0799 4.8980 0.4771 O 0 0 0 0 0 0 -0.3294 4.3682 -0.2017 O 0 0 0 0 0 0 1.4049 2.3667 0.0108 C 0 0 0 0 0 0 0.5065 1.2956 0.1817 C 0 0 0 0 0 0 0.8975 -0.0080 -0.1869 C 0 0 0 0 0 0 2.1831 -0.2335 -0.7199 C 0 0 0 0 0 0 3.0799 0.8418 -0.8853 C 0 0 0 0 0 0 2.6924 2.1470 -0.5179 C 0 0 0 0 0 0 2.6609 -1.8281 -1.1671 Cl 0 0 0 0 0 0 1.3250 7.3514 7.5239 C 0 0 0 0 0 0 0.4913 7.2273 8.4187 O 0 0 0 0 0 0 2.2590 8.3106 7.5162 N 0 0 0 0 0 0 2.3954 9.3585 8.5207 C 0 0 0 0 0 0 1.5641 10.6022 8.1417 C 0 0 0 0 0 0 2.5581 11.7537 7.9474 C 0 0 0 0 0 0 3.9084 11.0820 7.7099 C 0 0 0 0 0 0 3.8544 9.8342 8.5890 C 0 0 0 0 0 0 2.1791 6.1657 3.0566 H 0 0 0 0 0 0 2.0782 7.8062 4.9009 H 0 0 0 0 0 0 0.6789 4.7140 7.5748 H 0 0 0 0 0 0 0.7672 3.0745 5.7194 H 0 0 0 0 0 0 1.4319 2.4970 3.4799 H 0 0 0 0 0 0 2.5216 3.5745 2.6358 H 0 0 0 0 0 0 -0.0751 4.5954 2.4530 H 0 0 0 0 0 0 -0.4751 1.4863 0.5913 H 0 0 0 0 0 0 0.2135 -0.8351 -0.0625 H 0 0 0 0 0 0 4.0639 0.6634 -1.2945 H 0 0 0 0 0 0 3.3724 2.9778 -0.6404 H 0 0 0 0 0 0 2.9245 8.2929 6.7612 H 0 0 0 0 0 0 2.0911 8.9726 9.4968 H 0 0 0 0 0 0 0.9973 10.4372 7.2239 H 0 0 0 0 0 0 0.8359 10.8428 8.9177 H 0 0 0 0 0 0 2.6047 12.3522 8.8585 H 0 0 0 0 0 0 2.2725 12.4198 7.1323 H 0 0 0 0 0 0 4.7497 11.7322 7.9529 H 0 0 0 0 0 0 4.0004 10.7948 6.6615 H 0 0 0 0 0 0 4.0913 10.1133 9.6171 H 0 0 0 0 0 0 4.5785 9.0742 8.2917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03022137 > -7.54794 > 0.00013977 > 1 > 8_R_9_7_33 > 8_R_9_7_33 > ZINC03022137-3011 $$$$ ZINC03022259 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3373 5.7994 -0.6508 C 0 0 0 0 0 0 4.5902 4.5962 0.2637 C 0 0 0 0 0 0 3.4693 3.5781 0.1846 C 0 0 0 0 0 0 3.5262 2.5335 -0.7593 C 0 0 0 0 0 0 2.4859 1.5879 -0.8370 C 0 0 0 0 0 0 1.3744 1.6741 0.0362 C 0 0 0 0 0 0 1.3185 2.7305 0.9707 C 0 0 0 0 0 0 2.3597 3.6753 1.0473 C 0 0 0 0 0 0 0.2765 0.7716 0.0077 N 0 0 0 0 0 0 0.1838 -0.4428 -0.5602 C 0 0 0 0 0 0 1.1110 -1.0509 -1.0878 O 0 0 0 0 0 0 -1.1589 -1.1000 -0.4139 C 0 0 0 0 0 0 -2.3561 -0.3496 -0.4911 C 0 0 0 0 0 0 -3.6058 -0.9902 -0.3704 C 0 0 0 0 0 0 -3.6784 -2.3844 -0.1829 C 0 0 0 0 0 0 -2.4867 -3.1414 -0.1244 C 0 0 0 0 0 0 -1.2362 -2.5006 -0.2439 C 0 0 0 0 0 0 -2.5178 -4.9270 0.0951 S 0 0 0 0 0 0 -3.6803 -5.4852 -0.6091 O 0 0 0 0 0 0 -1.1727 -5.4644 -0.1536 O 0 0 0 0 0 0 -2.7985 -5.1234 1.7753 N 0 0 1 0 0 0 -4.1272 -4.8451 2.3145 C 0 0 0 0 0 0 -4.2686 -5.4506 3.6718 C 0 0 0 0 0 0 -3.4077 -5.3416 4.7349 C 0 0 0 0 0 0 -3.8502 -6.0497 5.8906 C 0 0 0 0 0 0 -5.0461 -6.6885 5.6937 C 0 0 0 0 0 0 -5.6531 -6.4315 4.0812 S 0 0 0 0 0 0 -4.8962 -2.9618 -0.0480 F 0 0 0 0 0 0 3.4143 6.3125 -0.3794 H 0 0 0 0 0 0 5.1525 6.5197 -0.5821 H 0 0 0 0 0 0 4.2529 5.4894 -1.6928 H 0 0 0 0 0 0 4.7024 4.9297 1.2962 H 0 0 0 0 0 0 5.5322 4.1161 -0.0050 H 0 0 0 0 0 0 4.3676 2.4532 -1.4324 H 0 0 0 0 0 0 2.5628 0.8094 -1.5814 H 0 0 0 0 0 0 0.4794 2.8261 1.6439 H 0 0 0 0 0 0 2.3035 4.4764 1.7700 H 0 0 0 0 0 0 -0.5431 1.0631 0.5124 H 0 0 0 0 0 0 -2.3296 0.7180 -0.6594 H 0 0 0 0 0 0 -4.5188 -0.4154 -0.4270 H 0 0 0 0 0 0 -0.3313 -3.0921 -0.2061 H 0 0 0 0 0 0 -2.4502 -6.0298 2.0815 H 0 0 0 0 0 0 -4.2875 -3.7683 2.3625 H 0 0 0 0 0 0 -4.8863 -5.2527 1.6441 H 0 0 0 0 0 0 -2.4824 -4.7835 4.7191 H 0 0 0 0 0 0 -3.2830 -6.0650 6.8105 H 0 0 0 0 0 0 -5.6083 -7.2937 6.3909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03022259 > -1.89381 > 6.49766e-05 > 1 > 21_R_18_22_42 > 21_R_18_22_42 > ZINC03022259-3012 $$$$ ZINC03022269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -12.3940 0.6364 -1.0592 C 0 0 0 0 0 0 -11.2620 0.1327 -1.9693 C 0 0 1 0 0 0 -11.5379 -0.8783 -2.2745 H 0 0 0 0 0 0 -11.1326 0.9710 -3.2561 C 0 0 0 0 0 0 -10.0240 0.4332 -4.1743 C 0 0 0 0 0 0 -8.6765 0.3719 -3.4400 C 0 0 0 0 0 0 -8.7747 -0.4623 -2.1511 C 0 0 0 0 0 0 -9.9106 0.0210 -1.2267 C 0 0 1 0 0 0 -10.0347 -0.7141 -0.4288 H 0 0 0 0 0 0 -9.5562 1.3018 -0.6073 N 0 0 1 0 0 0 -9.1089 1.4082 1.0477 S 0 0 0 0 0 0 -10.0596 0.5945 1.8182 O 0 0 0 0 0 0 -8.9567 2.8430 1.3269 O 0 0 0 0 0 0 -7.4736 0.6581 1.0828 C 0 0 0 0 0 0 -6.3507 1.4981 0.9333 C 0 0 0 0 0 0 -5.0432 0.9623 0.9433 C 0 0 0 0 0 0 -4.8731 -0.4293 1.1360 C 0 0 0 0 0 0 -5.9955 -1.2691 1.2821 C 0 0 0 0 0 0 -7.2982 -0.7343 1.2513 C 0 0 0 0 0 0 -8.3491 -1.5802 1.3640 F 0 0 0 0 0 0 -3.8635 1.8820 0.8019 C 0 0 0 0 0 0 -3.9357 3.0423 1.1957 O 0 0 0 0 0 0 -2.8151 1.3575 0.1445 N 0 0 0 0 0 0 -1.5497 1.9420 -0.1412 C 0 0 0 0 0 0 -0.7695 1.3342 -1.1492 C 0 0 0 0 0 0 0.5014 1.8456 -1.4765 C 0 0 0 0 0 0 1.0080 2.9661 -0.7917 C 0 0 0 0 0 0 0.2450 3.5728 0.2229 C 0 0 0 0 0 0 -1.0267 3.0632 0.5507 C 0 0 0 0 0 0 0.8737 4.9374 1.0696 Cl 0 0 0 0 0 0 -12.2283 1.6672 -0.7442 H 0 0 0 0 0 0 -13.3575 0.5967 -1.5670 H 0 0 0 0 0 0 -12.4692 0.0290 -0.1564 H 0 0 0 0 0 0 -10.9259 2.0110 -2.9997 H 0 0 0 0 0 0 -12.0816 0.9736 -3.7935 H 0 0 0 0 0 0 -9.9374 1.0646 -5.0595 H 0 0 0 0 0 0 -10.2947 -0.5614 -4.5319 H 0 0 0 0 0 0 -8.3450 1.3832 -3.2020 H 0 0 0 0 0 0 -7.9163 -0.0512 -4.0976 H 0 0 0 0 0 0 -7.8186 -0.4619 -1.6281 H 0 0 0 0 0 0 -8.9644 -1.5024 -2.4208 H 0 0 0 0 0 0 -9.0713 1.9693 -1.2013 H 0 0 0 0 0 0 -6.4986 2.5632 0.8154 H 0 0 0 0 0 0 -3.8854 -0.8653 1.1899 H 0 0 0 0 0 0 -5.8643 -2.3321 1.4244 H 0 0 0 0 0 0 -2.9700 0.4353 -0.2266 H 0 0 0 0 0 0 -1.1391 0.4737 -1.6883 H 0 0 0 0 0 0 1.0898 1.3791 -2.2533 H 0 0 0 0 0 0 1.9827 3.3609 -1.0395 H 0 0 0 0 0 0 -1.5770 3.5486 1.3429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022269 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 9.40439 > 7.68996e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 > ZINC03022269-3013 $$$$ ZINC03022270 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4468 -9.1954 0.4908 C 0 0 0 0 0 0 -6.3036 -8.1946 1.6504 C 0 0 2 0 0 0 -5.6760 -8.6543 2.4161 H 0 0 0 0 0 0 -7.6793 -7.9106 2.2861 C 0 0 0 0 0 0 -7.5835 -6.8974 3.4376 C 0 0 0 0 0 0 -6.9324 -5.5887 2.9675 C 0 0 0 0 0 0 -5.5531 -5.8540 2.3485 C 0 0 0 0 0 0 -5.6398 -6.8732 1.1969 C 0 0 1 0 0 0 -6.2452 -6.4408 0.3973 H 0 0 0 0 0 0 -4.2905 -7.1353 0.6925 N 0 0 2 0 0 0 -3.8926 -6.6586 -0.9072 S 0 0 0 0 0 0 -4.9884 -7.1046 -1.7785 O 0 0 0 0 0 0 -2.5212 -7.1318 -1.1423 O 0 0 0 0 0 0 -3.8744 -4.8639 -0.7964 C 0 0 0 0 0 0 -2.6926 -4.2498 -0.3349 C 0 0 0 0 0 0 -2.6053 -2.8441 -0.2316 C 0 0 0 0 0 0 -3.7299 -2.0577 -0.5748 C 0 0 0 0 0 0 -4.9142 -2.6725 -1.0291 C 0 0 0 0 0 0 -4.9949 -4.0745 -1.1431 C 0 0 0 0 0 0 -6.1591 -4.6238 -1.5619 F 0 0 0 0 0 0 -1.3451 -2.2158 0.2875 C 0 0 0 0 0 0 -0.6827 -2.7844 1.1508 O 0 0 0 0 0 0 -0.9981 -1.0697 -0.3220 N 0 0 0 0 0 0 0.1100 -0.2160 -0.0636 C 0 0 0 0 0 0 0.4706 0.7014 -1.0747 C 0 0 0 0 0 0 1.5458 1.5909 -0.8833 C 0 0 0 0 0 0 2.2654 1.5770 0.3263 C 0 0 0 0 0 0 1.9073 0.6758 1.3458 C 0 0 0 0 0 0 0.8332 -0.2154 1.1554 C 0 0 0 0 0 0 2.7814 0.6703 2.8326 Cl 0 0 0 0 0 0 -5.4797 -9.4809 0.0769 H 0 0 0 0 0 0 -6.9404 -10.1108 0.8175 H 0 0 0 0 0 0 -7.0356 -8.7728 -0.3245 H 0 0 0 0 0 0 -8.3634 -7.5299 1.5260 H 0 0 0 0 0 0 -8.1184 -8.8385 2.6548 H 0 0 0 0 0 0 -8.5776 -6.6954 3.8385 H 0 0 0 0 0 0 -7.0025 -7.3248 4.2562 H 0 0 0 0 0 0 -7.5754 -5.1003 2.2338 H 0 0 0 0 0 0 -6.8376 -4.8969 3.8052 H 0 0 0 0 0 0 -4.8764 -6.2236 3.1207 H 0 0 0 0 0 0 -5.1265 -4.9158 1.9918 H 0 0 0 0 0 0 -4.0278 -8.1116 0.8104 H 0 0 0 0 0 0 -1.8509 -4.8705 -0.0584 H 0 0 0 0 0 0 -3.7037 -0.9818 -0.4722 H 0 0 0 0 0 0 -5.7754 -2.0717 -1.2830 H 0 0 0 0 0 0 -1.5825 -0.8152 -1.1010 H 0 0 0 0 0 0 -0.0673 0.7278 -2.0116 H 0 0 0 0 0 0 1.8204 2.2849 -1.6646 H 0 0 0 0 0 0 3.0904 2.2582 0.4767 H 0 0 0 0 0 0 0.5808 -0.8846 1.9644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022270 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 7.73275 > 0.00010338 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 10_R_11_8_42 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 10_R_11_8_42 > ZINC03022270-3014 $$$$ ZINC03022272 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.0546 -0.3131 -3.1913 C 0 0 0 0 0 0 6.4493 1.0107 -3.6890 C 0 0 1 0 0 0 7.2690 1.7107 -3.8608 H 0 0 0 0 0 0 5.7302 0.7980 -5.0361 C 0 0 0 0 0 0 5.0945 2.0951 -5.5607 C 0 0 0 0 0 0 4.1276 2.6919 -4.5281 C 0 0 0 0 0 0 4.8346 2.9260 -3.1859 C 0 0 0 0 0 0 5.4801 1.6320 -2.6556 C 0 0 2 0 0 0 4.6855 0.9122 -2.4477 H 0 0 0 0 0 0 6.1931 1.9336 -1.4131 N 0 0 1 0 0 0 5.6765 1.2033 0.0519 S 0 0 0 0 0 0 6.6518 1.5828 1.0825 O 0 0 0 0 0 0 5.4289 -0.2145 -0.2501 O 0 0 0 0 0 0 4.1036 2.0073 0.3780 C 0 0 0 0 0 0 2.9192 1.2465 0.2951 C 0 0 0 0 0 0 1.6614 1.8507 0.5172 C 0 0 0 0 0 0 1.6080 3.2247 0.8528 C 0 0 0 0 0 0 2.7931 3.9840 0.9324 C 0 0 0 0 0 0 4.0438 3.3831 0.6903 C 0 0 0 0 0 0 5.1603 4.1467 0.7556 F 0 0 0 0 0 0 0.4146 1.0168 0.4410 C 0 0 0 0 0 0 0.4482 -0.1729 0.7418 O 0 0 0 0 0 0 -0.6586 1.6546 -0.0566 N 0 0 0 0 0 0 -1.9839 1.1724 -0.2444 C 0 0 0 0 0 0 -2.8215 1.9053 -1.1136 C 0 0 0 0 0 0 -4.1517 1.4995 -1.3366 C 0 0 0 0 0 0 -4.6596 0.3601 -0.6849 C 0 0 0 0 0 0 -3.8383 -0.3712 0.1928 C 0 0 0 0 0 0 -2.5074 0.0328 0.4162 C 0 0 0 0 0 0 -4.4673 -1.7591 1.0005 Cl 0 0 0 0 0 0 6.2766 -1.0442 -2.9678 H 0 0 0 0 0 0 7.7168 -0.7506 -3.9386 H 0 0 0 0 0 0 7.6407 -0.1763 -2.2824 H 0 0 0 0 0 0 6.4326 0.4131 -5.7766 H 0 0 0 0 0 0 4.9573 0.0360 -4.9239 H 0 0 0 0 0 0 5.8766 2.8189 -5.7949 H 0 0 0 0 0 0 4.5672 1.8990 -6.4951 H 0 0 0 0 0 0 3.7169 3.6308 -4.9012 H 0 0 0 0 0 0 3.2813 2.0187 -4.3848 H 0 0 0 0 0 0 4.1209 3.3162 -2.4597 H 0 0 0 0 0 0 5.5975 3.6964 -3.3095 H 0 0 0 0 0 0 7.1997 1.8109 -1.5016 H 0 0 0 0 0 0 2.9800 0.1929 0.0585 H 0 0 0 0 0 0 0.6644 3.7062 1.0675 H 0 0 0 0 0 0 2.7514 5.0335 1.1855 H 0 0 0 0 0 0 -0.4789 2.5917 -0.3758 H 0 0 0 0 0 0 -2.4518 2.7825 -1.6251 H 0 0 0 0 0 0 -4.7845 2.0617 -2.0081 H 0 0 0 0 0 0 -5.6797 0.0460 -0.8530 H 0 0 0 0 0 0 -1.9118 -0.5471 1.1053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022272 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 8.33547 > 0.000104454 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > ZINC03022272-3015 $$$$ ZINC03022273 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9287 5.4155 0.0068 C 0 0 0 0 0 0 2.7247 4.8620 -1.1856 C 0 0 2 0 0 0 3.7460 5.2306 -1.0711 H 0 0 0 0 0 0 2.2065 5.4047 -2.5320 C 0 0 0 0 0 0 3.0484 4.8905 -3.7098 C 0 0 0 0 0 0 3.0860 3.3555 -3.7310 C 0 0 0 0 0 0 3.6049 2.7840 -2.4008 C 0 0 0 0 0 0 2.8146 3.3176 -1.1900 C 0 0 2 0 0 0 3.3449 3.0057 -0.2879 H 0 0 0 0 0 0 1.4810 2.7091 -1.1593 N 0 0 1 0 0 0 1.1661 1.3551 -0.1522 S 0 0 0 0 0 0 -0.1901 0.8908 -0.4737 O 0 0 0 0 0 0 2.3168 0.4475 -0.2747 O 0 0 0 0 0 0 1.1510 2.0603 1.4986 C 0 0 0 0 0 0 2.1539 1.6810 2.4135 C 0 0 0 0 0 0 2.1660 2.2133 3.7219 C 0 0 0 0 0 0 1.1724 3.1489 4.0957 C 0 0 0 0 0 0 0.1753 3.5328 3.1759 C 0 0 0 0 0 0 0.1600 2.9921 1.8753 C 0 0 0 0 0 0 -0.7910 3.4027 1.0023 F 0 0 0 0 0 0 3.2592 1.8196 4.6715 C 0 0 0 0 0 0 4.3939 1.6123 4.2513 O 0 0 0 0 0 0 2.8629 1.6500 5.9441 N 0 0 0 0 0 0 3.6378 1.3048 7.0860 C 0 0 0 0 0 0 2.9457 0.8098 8.2130 C 0 0 0 0 0 0 3.6440 0.4640 9.3863 C 0 0 0 0 0 0 5.0418 0.6188 9.4463 C 0 0 0 0 0 0 5.7406 1.1228 8.3338 C 0 0 0 0 0 0 5.0439 1.4676 7.1592 C 0 0 0 0 0 0 7.4514 1.3253 8.4145 Cl 0 0 0 0 0 0 2.3086 5.0221 0.9500 H 0 0 0 0 0 0 2.0049 6.5022 0.0525 H 0 0 0 0 0 0 0.8697 5.1681 -0.0623 H 0 0 0 0 0 0 1.1655 5.1129 -2.6764 H 0 0 0 0 0 0 2.2206 6.4952 -2.5253 H 0 0 0 0 0 0 2.6396 5.2636 -4.6496 H 0 0 0 0 0 0 4.0638 5.2828 -3.6382 H 0 0 0 0 0 0 2.0852 2.9667 -3.9248 H 0 0 0 0 0 0 3.7127 3.0076 -4.5527 H 0 0 0 0 0 0 4.6558 3.0525 -2.2860 H 0 0 0 0 0 0 3.5760 1.6933 -2.4234 H 0 0 0 0 0 0 0.7021 3.3646 -1.1728 H 0 0 0 0 0 0 2.9161 0.9776 2.1062 H 0 0 0 0 0 0 1.1789 3.5973 5.0794 H 0 0 0 0 0 0 -0.5771 4.2548 3.4586 H 0 0 0 0 0 0 1.8703 1.7311 6.0896 H 0 0 0 0 0 0 1.8730 0.6814 8.1880 H 0 0 0 0 0 0 3.1084 0.0789 10.2419 H 0 0 0 0 0 0 5.5806 0.3550 10.3448 H 0 0 0 0 0 0 5.6128 1.8613 6.3302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022273 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 6.97652 > 8.88683e-05 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > ZINC03022273-3016 $$$$ ZINC03022277 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 12.2957 -1.5527 3.0027 C 0 0 0 0 0 0 10.8953 -1.0373 2.6311 C 0 0 1 0 0 0 10.3986 -1.8627 2.1176 H 0 0 0 0 0 0 10.0548 -0.7167 3.8845 C 0 0 0 0 0 0 8.6237 -0.2950 3.5129 C 0 0 0 0 0 0 8.6166 0.8723 2.5148 C 0 0 0 0 0 0 9.4601 0.5367 1.2697 C 0 0 2 0 0 0 8.9975 -0.3263 0.7863 H 0 0 0 0 0 0 10.9172 0.1535 1.6363 C 0 0 1 0 0 0 11.4051 -0.2008 0.7265 H 0 0 0 0 0 0 11.7461 1.3568 2.1425 C 0 0 0 0 0 0 9.4271 1.6535 0.3213 N 0 0 2 0 0 0 9.3587 1.3230 -1.3662 S 0 0 0 0 0 0 10.3054 0.2266 -1.6130 O 0 0 0 0 0 0 9.5125 2.6196 -2.0395 O 0 0 0 0 0 0 7.6804 0.7305 -1.6289 C 0 0 0 0 0 0 6.6619 1.1317 -0.7396 C 0 0 0 0 0 0 5.3405 0.6616 -0.8992 C 0 0 0 0 0 0 5.0492 -0.2267 -1.9611 C 0 0 0 0 0 0 6.0644 -0.6168 -2.8583 C 0 0 0 0 0 0 7.3814 -0.1416 -2.6988 C 0 0 0 0 0 0 8.3293 -0.5336 -3.5825 F 0 0 0 0 0 0 4.2894 1.0682 0.0915 C 0 0 0 0 0 0 4.5928 1.2548 1.2673 O 0 0 0 0 0 0 3.0712 1.2780 -0.4349 N 0 0 0 0 0 0 1.8628 1.6468 0.2189 C 0 0 0 0 0 0 0.8277 2.1754 -0.5831 C 0 0 0 0 0 0 -0.4036 2.5468 -0.0087 C 0 0 0 0 0 0 -0.6141 2.3846 1.3736 C 0 0 0 0 0 0 0.4057 1.8474 2.1806 C 0 0 0 0 0 0 1.6379 1.4765 1.6079 C 0 0 0 0 0 0 0.1411 1.6369 3.8718 Cl 0 0 0 0 0 0 12.2302 -2.4829 3.5677 H 0 0 0 0 0 0 12.8909 -1.7540 2.1113 H 0 0 0 0 0 0 12.8430 -0.8391 3.6185 H 0 0 0 0 0 0 10.5318 0.0722 4.4671 H 0 0 0 0 0 0 10.0138 -1.5897 4.5373 H 0 0 0 0 0 0 8.0707 -0.0182 4.4112 H 0 0 0 0 0 0 8.0952 -1.1448 3.0788 H 0 0 0 0 0 0 8.9925 1.7733 3.0003 H 0 0 0 0 0 0 7.5870 1.0906 2.2282 H 0 0 0 0 0 0 11.3415 1.7801 3.0609 H 0 0 0 0 0 0 12.7789 1.0726 2.3395 H 0 0 0 0 0 0 11.7916 2.1551 1.4028 H 0 0 0 0 0 0 10.1850 2.3114 0.4912 H 0 0 0 0 0 0 6.8961 1.8060 0.0713 H 0 0 0 0 0 0 4.0542 -0.6296 -2.0885 H 0 0 0 0 0 0 5.8422 -1.2932 -3.6709 H 0 0 0 0 0 0 3.0297 1.2085 -1.4382 H 0 0 0 0 0 0 0.9686 2.3098 -1.6461 H 0 0 0 0 0 0 -1.1882 2.9571 -0.6278 H 0 0 0 0 0 0 -1.5575 2.6681 1.8174 H 0 0 0 0 0 0 2.3919 1.0572 2.2571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 M END > ZINC03022277 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 9.64899 > 0.000136179 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 12_R_13_7_45 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 12_R_13_7_45 > ZINC03022277-3017 $$$$ ZINC03022368 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5600 0.6037 1.2277 C 0 0 0 0 0 0 0.8243 1.6465 0.4111 C 0 0 0 0 0 0 -0.0534 1.2513 -0.6178 C 0 0 0 0 0 0 -0.7348 2.2242 -1.3719 C 0 0 0 0 0 0 -0.5376 3.5921 -1.1035 C 0 0 0 0 0 0 0.3485 4.0021 -0.0841 C 0 0 0 0 0 0 1.0230 3.0168 0.6780 C 0 0 0 0 0 0 0.4820 5.3998 0.1381 N 0 0 0 0 0 0 1.4261 6.0701 0.8204 C 0 0 0 0 0 0 2.4394 5.5725 1.3036 O 0 0 0 0 0 0 1.2219 7.5573 0.8720 C 0 0 0 0 0 0 -0.0713 8.1169 1.0024 C 0 0 0 0 0 0 -0.2376 9.5150 1.0685 C 0 0 0 0 0 0 0.8804 10.3705 1.0169 C 0 0 0 0 0 0 2.1755 9.8164 0.9061 C 0 0 0 0 0 0 2.3422 8.4178 0.8387 C 0 0 0 0 0 0 3.6417 10.8582 0.8544 S 0 0 0 0 0 0 3.4406 12.0272 1.7215 O 0 0 0 0 0 0 4.8350 10.0151 1.0124 O 0 0 0 0 0 0 3.6783 11.4252 -0.7635 N 0 0 1 0 0 0 2.7141 12.4373 -1.1873 C 0 0 0 0 0 0 3.1619 13.0722 -2.4622 C 0 0 0 0 0 0 3.5726 12.4480 -3.6133 C 0 0 0 0 0 0 3.9333 13.3599 -4.6484 C 0 0 0 0 0 0 3.7903 14.6696 -4.2728 C 0 0 0 0 0 0 3.2081 14.8082 -2.6368 S 0 0 0 0 0 0 0.6797 11.7092 1.0600 F 0 0 0 0 0 0 2.5622 0.4514 0.8263 H 0 0 0 0 0 0 1.6518 0.9207 2.2670 H 0 0 0 0 0 0 1.0348 -0.3516 1.2129 H 0 0 0 0 0 0 -0.2081 0.2032 -0.8317 H 0 0 0 0 0 0 -1.4092 1.9195 -2.1588 H 0 0 0 0 0 0 -1.0703 4.3210 -1.6964 H 0 0 0 0 0 0 1.6954 3.2905 1.4776 H 0 0 0 0 0 0 -0.2085 5.9815 -0.3049 H 0 0 0 0 0 0 -0.9441 7.4826 1.0694 H 0 0 0 0 0 0 -1.2259 9.9407 1.1654 H 0 0 0 0 0 0 3.3393 8.0054 0.7628 H 0 0 0 0 0 0 4.6299 11.6810 -1.0199 H 0 0 0 0 0 0 1.7331 11.9807 -1.3167 H 0 0 0 0 0 0 2.6145 13.1959 -0.4086 H 0 0 0 0 0 0 3.6272 11.3766 -3.7432 H 0 0 0 0 0 0 4.2801 13.0266 -5.6163 H 0 0 0 0 0 0 3.9903 15.5609 -4.8508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03022368 > 0.781882 > 0.000131494 > 1 > 20_R_17_21_39 > 20_R_17_21_39 > ZINC03022368-3018 $$$$ ZINC03022428 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3577 -1.9250 -2.2097 C 0 0 0 0 0 0 -2.9974 -0.6317 -1.7020 C 0 0 0 0 0 0 -2.0045 0.1136 -1.0124 O 0 0 0 0 0 0 -2.3553 1.3388 -0.4780 C 0 0 0 0 0 0 -3.6595 1.8894 -0.5472 C 0 0 0 0 0 0 -3.9347 3.1448 0.0266 C 0 0 0 0 0 0 -2.9136 3.8624 0.6743 C 0 0 0 0 0 0 -1.6150 3.3267 0.7498 C 0 0 0 0 0 0 -1.3328 2.0644 0.1740 C 0 0 0 0 0 0 -0.0594 1.4388 0.1941 N 0 0 0 0 0 0 1.0971 1.8228 0.7544 C 0 0 0 0 0 0 1.2966 2.8993 1.3110 O 0 0 0 0 0 0 2.2250 0.8463 0.5827 C 0 0 0 0 0 0 2.0021 -0.5500 0.6406 C 0 0 0 0 0 0 3.0797 -1.4482 0.5041 C 0 0 0 0 0 0 4.3901 -0.9676 0.3142 C 0 0 0 0 0 0 4.6190 0.4259 0.2633 C 0 0 0 0 0 0 3.5422 1.3250 0.4047 C 0 0 0 0 0 0 6.2680 1.0993 0.0113 S 0 0 0 0 0 0 7.0319 0.2034 -0.8679 O 0 0 0 0 0 0 6.1573 2.5298 -0.3079 O 0 0 0 0 0 0 6.9803 1.0142 1.5679 N 0 0 1 0 0 0 7.3792 -0.2863 2.0994 C 0 0 0 0 0 0 8.3034 -0.1059 3.2577 C 0 0 0 0 0 0 8.1197 0.6868 4.3626 C 0 0 0 0 0 0 9.2057 0.6254 5.2844 C 0 0 0 0 0 0 10.2040 -0.2167 4.8702 C 0 0 0 0 0 0 9.8278 -0.9523 3.3365 S 0 0 0 0 0 0 5.4035 -1.8601 0.2093 F 0 0 0 0 0 0 -1.5309 -1.7121 -2.8877 H 0 0 0 0 0 0 -1.9704 -2.5208 -1.3831 H 0 0 0 0 0 0 -3.0840 -2.5332 -2.7491 H 0 0 0 0 0 0 -3.8276 -0.8702 -1.0353 H 0 0 0 0 0 0 -3.3874 -0.0596 -2.5455 H 0 0 0 0 0 0 -4.4692 1.3694 -1.0349 H 0 0 0 0 0 0 -4.9313 3.5586 -0.0305 H 0 0 0 0 0 0 -3.1235 4.8267 1.1145 H 0 0 0 0 0 0 -0.8567 3.9066 1.2530 H 0 0 0 0 0 0 -0.0434 0.5522 -0.2855 H 0 0 0 0 0 0 1.0092 -0.9444 0.8067 H 0 0 0 0 0 0 2.9079 -2.5136 0.5539 H 0 0 0 0 0 0 3.7320 2.3893 0.3739 H 0 0 0 0 0 0 7.7240 1.7041 1.6524 H 0 0 0 0 0 0 6.4954 -0.8467 2.4038 H 0 0 0 0 0 0 7.8717 -0.8654 1.3159 H 0 0 0 0 0 0 7.2496 1.3042 4.5355 H 0 0 0 0 0 0 9.2147 1.1932 6.2040 H 0 0 0 0 0 0 11.1351 -0.4512 5.3666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03022428 > -8.73209 > 0.000119398 > 1 > 22_R_19_23_43 > 22_R_19_23_43 > ZINC03022428-3019 $$$$ ZINC03022670 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.2070 6.1100 -0.2761 C 0 0 0 0 0 0 4.7080 4.6816 -0.0164 C 0 0 0 0 0 0 5.5330 4.5943 1.2762 C 0 0 0 0 0 0 3.5612 3.6799 -0.0146 C 0 0 0 0 0 0 3.5165 2.6543 -0.9813 C 0 0 0 0 0 0 2.4613 1.7221 -0.9864 C 0 0 0 0 0 0 1.4341 1.7988 -0.0153 C 0 0 0 0 0 0 1.4768 2.8325 0.9442 C 0 0 0 0 0 0 2.5329 3.7636 0.9474 C 0 0 0 0 0 0 0.3268 0.9089 0.0353 N 0 0 0 0 0 0 0.1672 -0.2900 -0.5504 C 0 0 0 0 0 0 1.0338 -0.8942 -1.1765 O 0 0 0 0 0 0 -1.1650 -0.9359 -0.2977 C 0 0 0 0 0 0 -2.3553 -0.1719 -0.2591 C 0 0 0 0 0 0 -3.5974 -0.8018 -0.0421 C 0 0 0 0 0 0 -3.6699 -2.1982 0.1285 C 0 0 0 0 0 0 -2.4864 -2.9682 0.0732 C 0 0 0 0 0 0 -1.2434 -2.3382 -0.1435 C 0 0 0 0 0 0 -2.5207 -4.7567 0.2695 S 0 0 0 0 0 0 -3.6886 -5.2970 -0.4401 O 0 0 0 0 0 0 -1.1785 -5.2934 0.0043 O 0 0 0 0 0 0 -2.7929 -4.9745 1.9466 N 0 0 1 0 0 0 -4.1294 -4.7713 2.4996 C 0 0 0 0 0 0 -4.3333 -5.6312 3.7058 C 0 0 0 0 0 0 -5.2778 -5.6462 4.6943 C 0 0 0 0 0 0 -4.9353 -6.7186 5.5643 C 0 0 0 0 0 0 -3.8070 -7.2833 5.0415 C 0 0 0 0 0 0 -3.4271 -6.6337 3.9079 O 0 0 0 0 0 0 -4.8791 -2.7656 0.3541 F 0 0 0 0 0 0 3.5384 6.4542 0.5130 H 0 0 0 0 0 0 5.0382 6.8131 -0.3346 H 0 0 0 0 0 0 3.6630 6.1656 -1.2196 H 0 0 0 0 0 0 5.3748 4.4209 -0.8400 H 0 0 0 0 0 0 5.9196 3.5852 1.4229 H 0 0 0 0 0 0 6.3868 5.2714 1.2439 H 0 0 0 0 0 0 4.9397 4.8524 2.1535 H 0 0 0 0 0 0 4.2918 2.5741 -1.7293 H 0 0 0 0 0 0 2.4618 0.9600 -1.7514 H 0 0 0 0 0 0 0.7043 2.9204 1.6938 H 0 0 0 0 0 0 2.5513 4.5440 1.6939 H 0 0 0 0 0 0 -0.4390 1.1956 0.6207 H 0 0 0 0 0 0 -2.3303 0.8980 -0.4121 H 0 0 0 0 0 0 -4.5050 -0.2165 -0.0119 H 0 0 0 0 0 0 -0.3450 -2.9384 -0.1929 H 0 0 0 0 0 0 -2.4011 -5.8595 2.2681 H 0 0 0 0 0 0 -4.2635 -3.7195 2.7511 H 0 0 0 0 0 0 -4.8841 -5.0243 1.7537 H 0 0 0 0 0 0 -6.1149 -4.9686 4.7795 H 0 0 0 0 0 0 -5.4503 -7.0393 6.4584 H 0 0 0 0 0 0 -3.1773 -8.1124 5.3322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03022670 > -10.3595 > 7.874e-05 > 1 > 22_R_19_23_45 > 22_R_19_23_45 > ZINC03022670-3020 $$$$ ZINC03022766 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.2257 7.8340 0.5588 C 0 0 0 0 0 0 3.6114 7.2640 0.2667 C 0 0 0 0 0 0 3.7822 5.8737 0.0270 C 0 0 0 0 0 0 5.0784 5.3673 -0.2360 C 0 0 0 0 0 0 6.1885 6.2286 -0.2752 C 0 0 0 0 0 0 6.0188 7.6025 -0.0367 C 0 0 0 0 0 0 4.7410 8.1219 0.2390 C 0 0 0 0 0 0 4.6006 9.8162 0.5527 Cl 0 0 0 0 0 0 2.6431 5.0238 0.1144 N 0 0 0 0 0 0 2.4283 3.8235 -0.4540 C 0 0 0 0 0 0 3.2309 3.2238 -1.1645 O 0 0 0 0 0 0 1.0739 3.2462 -0.1705 C 0 0 0 0 0 0 -0.0787 4.0471 -0.3451 C 0 0 0 0 0 0 -1.3559 3.5093 -0.1012 C 0 0 0 0 0 0 -1.5049 2.1739 0.3166 C 0 0 0 0 0 0 -0.3604 1.3688 0.4816 C 0 0 0 0 0 0 0.9240 1.8975 0.2374 C 0 0 0 0 0 0 2.0014 1.1007 0.4271 F 0 0 0 0 0 0 -2.7980 4.5478 -0.3215 S 0 0 0 0 0 0 -3.9227 3.9667 0.4241 O 0 0 0 0 0 0 -2.3826 5.9424 -0.1188 O 0 0 0 0 0 0 -3.1387 4.3733 -1.9928 N 0 0 2 0 0 0 -3.6308 3.0941 -2.4938 C 0 0 0 0 0 0 -4.1120 3.1221 -3.9267 C 0 0 0 0 0 0 -3.6473 2.3236 -4.8994 C 0 0 0 0 0 0 2.0004 7.7473 1.6218 H 0 0 0 0 0 0 2.1476 8.8852 0.2838 H 0 0 0 0 0 0 1.4477 7.3214 -0.0061 H 0 0 0 0 0 0 5.2496 4.3131 -0.3999 H 0 0 0 0 0 0 7.1723 5.8313 -0.4789 H 0 0 0 0 0 0 6.8734 8.2632 -0.0578 H 0 0 0 0 0 0 1.8655 5.3958 0.6339 H 0 0 0 0 0 0 0.0017 5.0728 -0.6760 H 0 0 0 0 0 0 -2.4920 1.7779 0.5084 H 0 0 0 0 0 0 -0.4606 0.3420 0.8026 H 0 0 0 0 0 0 -2.4021 4.7872 -2.5601 H 0 0 0 0 0 0 -2.8522 2.3390 -2.3783 H 0 0 0 0 0 0 -4.4680 2.7752 -1.8700 H 0 0 0 0 0 0 -4.8896 3.8385 -4.1549 H 0 0 0 0 0 0 -2.8744 1.5924 -4.7115 H 0 0 0 0 0 0 -4.0373 2.3912 -5.9049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03022766 > -6.90384 > 0.000112311 > 1 > 22_S_19_23_36 > 22_S_19_23_36 > ZINC03022766-3021 $$$$ ZINC03022845 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.8700 -1.3697 -1.0340 C 0 0 0 0 0 0 -3.8823 -0.8933 -0.1599 O 0 0 0 0 0 0 -3.5027 -0.3849 1.0632 C 0 0 0 0 0 0 -2.1648 -0.3420 1.5259 C 0 0 0 0 0 0 -1.8700 0.1862 2.7965 C 0 0 0 0 0 0 -2.9017 0.6792 3.6159 C 0 0 0 0 0 0 -4.2390 0.6570 3.1684 C 0 0 0 0 0 0 -4.5280 0.1137 1.8928 C 0 0 0 0 0 0 -5.2308 1.1517 4.0588 N 0 0 0 0 0 0 -6.4810 1.5750 3.7958 C 0 0 0 0 0 0 -6.9956 1.6044 2.6817 O 0 0 0 0 0 0 -7.2396 2.0257 5.0099 C 0 0 0 0 0 0 -6.6098 2.8613 5.9620 C 0 0 0 0 0 0 -7.3056 3.2724 7.1142 C 0 0 0 0 0 0 -8.6445 2.8913 7.3179 C 0 0 0 0 0 0 -9.2857 2.0815 6.3598 C 0 0 0 0 0 0 -8.5898 1.6452 5.2134 C 0 0 0 0 0 0 -9.2288 0.8340 4.3386 F 0 0 0 0 0 0 -6.4513 4.2516 8.3468 S 0 0 0 0 0 0 -5.3891 5.0234 7.6867 O 0 0 0 0 0 0 -7.4535 4.8991 9.2030 O 0 0 0 0 0 0 -5.6884 3.0476 9.3082 N 0 0 2 0 0 0 -4.5822 2.2469 8.7779 C 0 0 0 0 0 0 -5.0725 0.8161 8.4655 C 0 0 0 0 0 0 -4.1103 0.0509 7.5420 C 0 0 0 0 0 0 -2.9719 -0.7024 8.2530 C 0 0 0 0 0 0 -2.3365 -0.0028 9.4686 C 0 0 0 0 0 0 -2.1602 1.5195 9.3392 C 0 0 0 0 0 0 -3.4090 2.3087 9.7699 C 0 0 0 0 0 0 -2.1636 -0.5802 -1.2941 H 0 0 0 0 0 0 -3.3291 -1.7183 -1.9590 H 0 0 0 0 0 0 -2.3297 -2.2106 -0.5972 H 0 0 0 0 0 0 -1.3471 -0.7113 0.9261 H 0 0 0 0 0 0 -0.8470 0.2134 3.1423 H 0 0 0 0 0 0 -2.6494 1.0821 4.5858 H 0 0 0 0 0 0 -5.5415 0.0588 1.5238 H 0 0 0 0 0 0 -4.9495 1.2378 5.0198 H 0 0 0 0 0 0 -5.5909 3.1941 5.8254 H 0 0 0 0 0 0 -9.1696 3.2202 8.2033 H 0 0 0 0 0 0 -10.3136 1.7814 6.5035 H 0 0 0 0 0 0 -6.3478 2.5579 9.9095 H 0 0 0 0 0 0 -4.2466 2.7174 7.8524 H 0 0 0 0 0 0 -5.2577 0.2532 9.3817 H 0 0 0 0 0 0 -6.0355 0.8706 7.9581 H 0 0 0 0 0 0 -3.6858 0.7367 6.8091 H 0 0 0 0 0 0 -4.6778 -0.6763 6.9592 H 0 0 0 0 0 0 -2.1949 -0.9165 7.5176 H 0 0 0 0 0 0 -3.3361 -1.6783 8.5777 H 0 0 0 0 0 0 -1.3607 -0.4583 9.6439 H 0 0 0 0 0 0 -2.9164 -0.2255 10.3655 H 0 0 0 0 0 0 -1.8454 1.7967 8.3324 H 0 0 0 0 0 0 -1.3426 1.8193 9.9962 H 0 0 0 0 0 0 -3.1239 3.3550 9.8948 H 0 0 0 0 0 0 -3.7307 1.9747 10.7574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03022845 > 11.4936 > 8.56113e-05 > 1 > 22_S_19_23_41 > 22_S_19_23_41 > ZINC03022845-3022 $$$$ ZINC03022863 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.4366 -3.8807 4.6025 C 0 0 0 0 0 0 6.5688 -5.1765 5.1393 C 0 0 0 0 0 0 7.5558 -6.0590 4.6409 C 0 0 0 0 0 0 8.3889 -5.6318 3.5844 C 0 0 0 0 0 0 8.2585 -4.3356 3.0488 C 0 0 0 0 0 0 7.2821 -3.4546 3.5565 C 0 0 0 0 0 0 7.1308 -2.0619 2.9741 C 0 0 0 0 0 0 5.7761 -1.8348 2.5014 N 0 0 0 0 0 0 5.2994 -0.6415 2.1368 C 0 0 0 0 0 0 5.9607 0.3920 2.2008 O 0 0 0 0 0 0 3.8603 -0.6236 1.7126 C 0 0 0 0 0 0 3.2905 -1.7213 1.0063 C 0 0 0 0 0 0 1.9372 -1.6966 0.5962 C 0 0 0 0 0 0 1.1819 -0.5538 0.9000 C 0 0 0 0 0 0 1.7309 0.5189 1.5706 C 0 0 0 0 0 0 3.0708 0.5203 1.9878 C 0 0 0 0 0 0 0.7920 1.4858 1.7267 O 0 0 0 0 0 0 -0.3751 0.9888 1.1236 C 0 0 0 0 0 0 -0.1187 -0.2948 0.6134 O 0 0 0 0 0 0 7.7026 -7.4496 5.1881 C 0 0 0 0 0 0 8.0786 -8.3805 4.4796 O 0 0 0 0 0 0 7.4632 -7.5813 6.4958 N 0 0 0 0 0 0 7.5865 -8.8324 7.2245 C 0 0 0 0 0 0 6.9559 -8.7381 8.6024 C 0 0 0 0 0 0 7.6938 -9.1049 9.7482 C 0 0 0 0 0 0 7.1079 -9.0138 11.0266 C 0 0 0 0 0 0 5.7833 -8.5589 11.1654 C 0 0 0 0 0 0 5.0422 -8.1959 10.0254 C 0 0 0 0 0 0 5.6258 -8.2854 8.7460 C 0 0 0 0 0 0 5.2223 -8.4715 12.3937 F 0 0 0 0 0 0 5.6832 -3.2126 4.9957 H 0 0 0 0 0 0 5.8990 -5.4870 5.9279 H 0 0 0 0 0 0 9.1344 -6.3052 3.1834 H 0 0 0 0 0 0 8.9087 -4.0269 2.2424 H 0 0 0 0 0 0 7.8296 -1.9105 2.1497 H 0 0 0 0 0 0 7.3863 -1.3304 3.7435 H 0 0 0 0 0 0 5.1573 -2.6280 2.4615 H 0 0 0 0 0 0 3.8897 -2.5860 0.7610 H 0 0 0 0 0 0 1.4959 -2.5235 0.0597 H 0 0 0 0 0 0 3.4860 1.3735 2.5053 H 0 0 0 0 0 0 -0.6767 1.6516 0.3116 H 0 0 0 0 0 0 -1.1752 0.9366 1.8628 H 0 0 0 0 0 0 7.2252 -6.7544 7.0188 H 0 0 0 0 0 0 7.0981 -9.6375 6.6716 H 0 0 0 0 0 0 8.6423 -9.0979 7.3016 H 0 0 0 0 0 0 8.7116 -9.4560 9.6550 H 0 0 0 0 0 0 7.6709 -9.2926 11.9051 H 0 0 0 0 0 0 4.0245 -7.8523 10.1382 H 0 0 0 0 0 0 5.0458 -8.0132 7.8757 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03022863 > -8.24418 > 6.81425e-05 > 1 > ZINC03022863-3023 $$$$ ZINC03022914 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 10.2718 8.1809 4.5366 C 0 0 0 0 0 0 9.9715 7.6785 3.2452 O 0 0 0 0 0 0 10.3851 8.5583 2.2090 C 0 0 0 0 0 0 10.0346 7.9172 0.8637 C 0 0 0 0 0 0 8.6381 7.5126 0.8788 N 0 0 0 0 0 0 7.8194 7.5138 -0.1763 C 0 0 0 0 0 0 8.1827 7.8323 -1.3066 O 0 0 0 0 0 0 6.4241 7.0221 0.0856 C 0 0 0 0 0 0 5.7076 6.3711 -0.9419 C 0 0 0 0 0 0 4.3930 5.9165 -0.7210 C 0 0 0 0 0 0 3.7746 6.1146 0.5317 C 0 0 0 0 0 0 4.4778 6.7820 1.5554 C 0 0 0 0 0 0 5.7929 7.2367 1.3336 C 0 0 0 0 0 0 2.3600 5.6207 0.7726 C 0 0 0 0 0 0 2.2209 4.2181 0.4204 N 0 0 0 0 0 0 1.0709 3.5420 0.4851 C 0 0 0 0 0 0 0.0079 4.0592 0.8202 O 0 0 0 0 0 0 1.1357 2.1072 0.0443 C 0 0 0 0 0 0 0.0130 1.5147 -0.5757 C 0 0 0 0 0 0 0.0489 0.1658 -0.9823 C 0 0 0 0 0 0 1.2054 -0.6051 -0.7625 C 0 0 0 0 0 0 2.3237 -0.0289 -0.1314 C 0 0 0 0 0 0 2.2895 1.3202 0.2757 C 0 0 0 0 0 0 1.2557 -2.4258 -1.3104 Br 0 0 0 0 0 0 11.3456 8.3238 4.6655 H 0 0 0 0 0 0 9.7680 9.1312 4.7186 H 0 0 0 0 0 0 9.9350 7.4723 5.2934 H 0 0 0 0 0 0 11.4588 8.7452 2.2663 H 0 0 0 0 0 0 9.8776 9.5194 2.3098 H 0 0 0 0 0 0 10.6511 7.0342 0.6926 H 0 0 0 0 0 0 10.2414 8.6162 0.0508 H 0 0 0 0 0 0 8.2831 7.1904 1.7664 H 0 0 0 0 0 0 6.1715 6.2237 -1.9078 H 0 0 0 0 0 0 3.8591 5.4260 -1.5226 H 0 0 0 0 0 0 4.0113 6.9524 2.5153 H 0 0 0 0 0 0 6.3061 7.7605 2.1272 H 0 0 0 0 0 0 1.6701 6.2206 0.1760 H 0 0 0 0 0 0 2.0787 5.7606 1.8180 H 0 0 0 0 0 0 3.0428 3.7365 0.0948 H 0 0 0 0 0 0 -0.8815 2.0998 -0.7400 H 0 0 0 0 0 0 -0.8114 -0.2801 -1.4596 H 0 0 0 0 0 0 3.2050 -0.6283 0.0447 H 0 0 0 0 0 0 3.1514 1.7368 0.7764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03022914 > -18.8335 > 0.000122251 > 1 > ZINC03022914-3024 $$$$ ZINC03022917 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.2899 -0.0242 -3.1854 C 0 0 0 0 0 0 -4.9606 0.4261 -3.3034 C 0 0 0 0 0 0 -4.1917 0.6977 -2.1516 C 0 0 0 0 0 0 -4.7646 0.4886 -0.8753 C 0 0 0 0 0 0 -6.0941 0.0373 -0.7566 C 0 0 0 0 0 0 -6.8619 -0.2208 -1.9107 C 0 0 0 0 0 0 -8.2893 -0.7198 -1.7844 C 0 0 0 0 0 0 -8.4853 -1.9498 -2.5317 N 0 0 0 0 0 0 -9.6616 -2.5703 -2.6548 C 0 0 0 0 0 0 -10.7029 -2.1331 -2.1708 O 0 0 0 0 0 0 -9.6549 -3.8138 -3.4981 C 0 0 0 0 0 0 -8.5321 -4.6757 -3.5252 C 0 0 0 0 0 0 -8.5525 -5.8459 -4.3109 C 0 0 0 0 0 0 -9.6948 -6.1699 -5.0666 C 0 0 0 0 0 0 -10.8207 -5.3265 -5.0332 C 0 0 0 0 0 0 -10.8021 -4.1564 -4.2481 C 0 0 0 0 0 0 -9.7183 -7.7496 -6.1256 Br 0 0 0 0 0 0 -2.7708 1.1596 -2.2967 C 0 0 0 0 0 0 -2.0720 0.7914 -3.2388 O 0 0 0 0 0 0 -2.3518 2.0258 -1.3697 N 0 0 0 0 0 0 -0.9937 2.5366 -1.2634 C 0 0 0 0 0 0 -0.1697 1.6203 -0.3508 C 0 0 1 0 0 0 -0.1411 0.6041 -0.7507 H 0 0 0 0 0 0 1.2506 2.1087 -0.0762 C 0 0 0 0 0 0 1.5668 1.5418 1.3022 C 0 0 0 0 0 0 0.2228 1.0162 1.8138 C 0 0 0 0 0 0 -0.7424 1.5941 0.9474 O 0 0 0 0 0 0 -6.8677 -0.2155 -4.0786 H 0 0 0 0 0 0 -4.5255 0.5680 -4.2834 H 0 0 0 0 0 0 -4.1853 0.6583 0.0214 H 0 0 0 0 0 0 -6.5166 -0.1190 0.2259 H 0 0 0 0 0 0 -8.5457 -0.8879 -0.7368 H 0 0 0 0 0 0 -8.9672 0.0507 -2.1567 H 0 0 0 0 0 0 -7.6829 -2.3462 -2.9931 H 0 0 0 0 0 0 -7.6525 -4.4565 -2.9375 H 0 0 0 0 0 0 -7.6947 -6.5022 -4.3317 H 0 0 0 0 0 0 -11.6996 -5.5807 -5.6075 H 0 0 0 0 0 0 -11.6735 -3.5164 -4.2202 H 0 0 0 0 0 0 -2.9914 2.2642 -0.6293 H 0 0 0 0 0 0 -1.0337 3.5454 -0.8522 H 0 0 0 0 0 0 -0.5277 2.6158 -2.2476 H 0 0 0 0 0 0 1.9552 1.7840 -0.8425 H 0 0 0 0 0 0 1.2768 3.1984 -0.0363 H 0 0 0 0 0 0 2.3044 0.7399 1.2547 H 0 0 0 0 0 0 1.9606 2.3209 1.9558 H 0 0 0 0 0 0 0.1768 -0.0708 1.7283 H 0 0 0 0 0 0 0.0342 1.2834 2.8540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03022917 > 22_R_27_21_24_23 > -8.30488 > 8.74933e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC03022917-3025 $$$$ ZINC03022919 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8729 1.7821 -5.8463 C 0 0 0 0 0 0 -1.0494 1.2113 -4.8565 C 0 0 0 0 0 0 -1.0938 1.6827 -3.5266 C 0 0 0 0 0 0 -1.9579 2.7565 -3.2067 C 0 0 0 0 0 0 -2.7822 3.3279 -4.1963 C 0 0 0 0 0 0 -2.7479 2.8393 -5.5185 C 0 0 0 0 0 0 -3.6396 3.4516 -6.5830 C 0 0 0 0 0 0 -4.4085 2.4346 -7.2794 N 0 0 0 0 0 0 -5.2316 2.6884 -8.3001 C 0 0 0 0 0 0 -5.3892 3.8127 -8.7698 O 0 0 0 0 0 0 -5.9078 1.4894 -8.9023 C 0 0 0 0 0 0 -6.2915 0.3855 -8.1033 C 0 0 0 0 0 0 -6.9394 -0.7228 -8.6855 C 0 0 0 0 0 0 -7.2178 -0.7341 -10.0651 C 0 0 0 0 0 0 -6.8536 0.3658 -10.8636 C 0 0 0 0 0 0 -6.2061 1.4747 -10.2831 C 0 0 0 0 0 0 -8.0920 -2.2316 -10.8466 Br 0 0 0 0 0 0 -0.1953 1.0706 -2.4897 C 0 0 0 0 0 0 0.8838 0.5675 -2.7956 O 0 0 0 0 0 0 -0.6791 1.0554 -1.2452 N 0 0 0 0 0 0 -0.0041 0.4996 -0.0849 C 0 0 0 0 0 0 -0.3594 1.3479 1.1402 C 0 0 2 0 0 0 0.0396 2.3585 1.0289 H 0 0 0 0 0 0 0.0876 0.7584 2.4771 C 0 0 0 0 0 0 -0.9697 1.2425 3.4623 C 0 0 0 0 0 0 -2.0260 1.9201 2.5865 C 0 0 0 0 0 0 -1.7696 1.4300 1.2790 O 0 0 0 0 0 0 -1.8197 1.4112 -6.8601 H 0 0 0 0 0 0 -0.3747 0.4073 -5.1174 H 0 0 0 0 0 0 -1.9889 3.1584 -2.2042 H 0 0 0 0 0 0 -3.4380 4.1460 -3.9343 H 0 0 0 0 0 0 -4.3212 4.1795 -6.1390 H 0 0 0 0 0 0 -3.0163 3.9951 -7.2957 H 0 0 0 0 0 0 -4.2983 1.4804 -6.9779 H 0 0 0 0 0 0 -6.1054 0.3823 -7.0392 H 0 0 0 0 0 0 -7.2309 -1.5651 -8.0751 H 0 0 0 0 0 0 -7.0752 0.3590 -11.9208 H 0 0 0 0 0 0 -5.9359 2.3206 -10.9005 H 0 0 0 0 0 0 -1.5943 1.4451 -1.0775 H 0 0 0 0 0 0 -0.3352 -0.5311 0.0468 H 0 0 0 0 0 0 1.0786 0.4770 -0.2237 H 0 0 0 0 0 0 0.0770 -0.3318 2.4390 H 0 0 0 0 0 0 1.0960 1.0730 2.7479 H 0 0 0 0 0 0 -1.3980 0.3974 4.0027 H 0 0 0 0 0 0 -0.5629 1.9376 4.1976 H 0 0 0 0 0 0 -3.0446 1.6962 2.9051 H 0 0 0 0 0 0 -1.8971 3.0037 2.5962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03022919 > 22_S_27_21_24_23 > -8.1065 > 6.57018e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC03022919-3026 $$$$ ZINC03022981 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.5470 5.5715 -1.0637 C 0 0 0 0 0 0 7.1434 5.0955 -0.7483 C 0 0 0 0 0 0 6.6889 3.8455 -1.2148 C 0 0 0 0 0 0 5.3827 3.4117 -0.9165 C 0 0 0 0 0 0 4.5122 4.2230 -0.1568 C 0 0 0 0 0 0 4.9788 5.4741 0.3175 C 0 0 0 0 0 0 6.2852 5.9070 0.0204 C 0 0 0 0 0 0 6.7193 7.1043 0.4804 F 0 0 0 0 0 0 3.2146 3.7075 0.1175 N 0 0 0 0 0 0 2.1138 4.3554 0.5349 C 0 0 0 0 0 0 2.0167 5.5732 0.6552 O 0 0 0 0 0 0 0.9144 3.4779 0.7515 C 0 0 0 0 0 0 1.0433 2.1774 1.2939 C 0 0 0 0 0 0 -0.0988 1.3782 1.5025 C 0 0 0 0 0 0 -1.3819 1.8660 1.1853 C 0 0 0 0 0 0 -1.5178 3.1730 0.6636 C 0 0 0 0 0 0 -0.3752 3.9715 0.4530 C 0 0 0 0 0 0 -3.1192 3.8748 0.2381 S 0 0 0 0 0 0 -4.1924 3.1497 0.9318 O 0 0 0 0 0 0 -3.0364 5.3394 0.3237 O 0 0 0 0 0 0 -3.2637 3.5108 -1.4343 N 0 0 1 0 0 0 -3.5480 2.1343 -1.8468 C 0 0 0 0 0 0 -2.6100 1.7622 -3.0122 C 0 0 0 0 0 0 -2.5622 0.2494 -3.2830 C 0 0 0 0 0 0 -3.6429 -0.2880 -4.2384 C 0 0 0 0 0 0 -5.0536 0.3087 -4.0866 C 0 0 0 0 0 0 -5.4899 0.6104 -2.6433 C 0 0 0 0 0 0 -5.0491 2.0040 -2.1643 C 0 0 0 0 0 0 -2.4485 1.0550 1.3795 F 0 0 0 0 0 0 9.1076 5.7243 -0.1410 H 0 0 0 0 0 0 9.0884 4.8527 -1.6789 H 0 0 0 0 0 0 8.5097 6.5206 -1.5993 H 0 0 0 0 0 0 7.3393 3.2145 -1.8029 H 0 0 0 0 0 0 5.0567 2.4501 -1.2859 H 0 0 0 0 0 0 4.3592 6.1224 0.9184 H 0 0 0 0 0 0 3.0817 2.7260 -0.0594 H 0 0 0 0 0 0 2.0125 1.7860 1.5692 H 0 0 0 0 0 0 0.0014 0.3840 1.9132 H 0 0 0 0 0 0 -0.4977 4.9710 0.0578 H 0 0 0 0 0 0 -3.8971 4.1854 -1.8591 H 0 0 0 0 0 0 -3.3245 1.4757 -1.0063 H 0 0 0 0 0 0 -2.8656 2.3122 -3.9189 H 0 0 0 0 0 0 -1.5995 2.0785 -2.7485 H 0 0 0 0 0 0 -2.6085 -0.2911 -2.3366 H 0 0 0 0 0 0 -1.5889 -0.0029 -3.7057 H 0 0 0 0 0 0 -3.6985 -1.3700 -4.1107 H 0 0 0 0 0 0 -3.3192 -0.1355 -5.2690 H 0 0 0 0 0 0 -5.7627 -0.3900 -4.5329 H 0 0 0 0 0 0 -5.1342 1.2158 -4.6872 H 0 0 0 0 0 0 -5.1533 -0.1673 -1.9566 H 0 0 0 0 0 0 -6.5798 0.5823 -2.6087 H 0 0 0 0 0 0 -5.6126 2.2421 -1.2602 H 0 0 0 0 0 0 -5.3470 2.7506 -2.9015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03022981 > 17.4778 > 9.30709e-05 > 1 > 21_R_18_22_40 > 21_R_18_22_40 > ZINC03022981-3027 $$$$ ZINC03022989 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.9179 -0.7695 10.5249 C 0 0 0 0 0 0 5.1886 -0.1288 9.3613 C 0 0 0 0 0 0 3.7969 0.0866 9.4193 C 0 0 0 0 0 0 3.1275 0.6824 8.3329 C 0 0 0 0 0 0 3.8371 1.0620 7.1730 C 0 0 0 0 0 0 5.2376 0.8517 7.1252 C 0 0 0 0 0 0 5.9068 0.2577 8.2122 C 0 0 0 0 0 0 7.2458 0.0639 8.1544 F 0 0 0 0 0 0 3.0946 1.6745 6.1253 N 0 0 0 0 0 0 3.4271 1.8372 4.8337 C 0 0 0 0 0 0 4.4339 1.3809 4.2995 O 0 0 0 0 0 0 2.4038 2.5631 4.0105 C 0 0 0 0 0 0 1.7136 3.6867 4.5238 C 0 0 0 0 0 0 0.7826 4.3770 3.7212 C 0 0 0 0 0 0 0.5328 3.9580 2.3998 C 0 0 0 0 0 0 1.2212 2.8389 1.8840 C 0 0 0 0 0 0 2.1584 2.1519 2.6815 C 0 0 0 0 0 0 0.9325 2.2804 0.2024 S 0 0 0 0 0 0 -0.5173 2.1984 -0.0198 O 0 0 0 0 0 0 1.7988 1.1245 -0.0737 O 0 0 0 0 0 0 1.5100 3.5842 -0.7533 N 0 0 2 0 0 0 2.9492 3.8381 -0.8709 C 0 0 1 0 0 0 3.4463 3.3347 -0.0391 H 0 0 0 0 0 0 3.4845 3.2172 -2.1759 C 0 0 0 0 0 0 3.0339 4.0009 -3.4201 C 0 0 0 0 0 0 3.3939 5.4897 -3.3107 C 0 0 0 0 0 0 2.8014 6.1075 -2.0349 C 0 0 0 0 0 0 3.2600 5.3504 -0.7730 C 0 0 1 0 0 0 4.3472 5.4403 -0.7312 H 0 0 0 0 0 0 2.7228 5.9934 0.5153 C 0 0 0 0 0 0 -0.3432 4.6592 1.6408 F 0 0 0 0 0 0 6.4231 -1.6782 10.1962 H 0 0 0 0 0 0 6.6708 -0.0859 10.9183 H 0 0 0 0 0 0 5.2360 -1.0311 11.3341 H 0 0 0 0 0 0 3.2367 -0.2044 10.2962 H 0 0 0 0 0 0 2.0600 0.8359 8.4002 H 0 0 0 0 0 0 5.8277 1.1419 6.2692 H 0 0 0 0 0 0 2.1700 1.9919 6.3646 H 0 0 0 0 0 0 1.9079 4.0428 5.5259 H 0 0 0 0 0 0 0.2635 5.2409 4.1104 H 0 0 0 0 0 0 2.6900 1.3053 2.2680 H 0 0 0 0 0 0 0.9271 4.4137 -0.6597 H 0 0 0 0 0 0 4.5747 3.2029 -2.1421 H 0 0 0 0 0 0 3.1746 2.1739 -2.2561 H 0 0 0 0 0 0 1.9553 3.8925 -3.5436 H 0 0 0 0 0 0 3.4879 3.5704 -4.3131 H 0 0 0 0 0 0 3.0268 6.0245 -4.1876 H 0 0 0 0 0 0 4.4784 5.6073 -3.3097 H 0 0 0 0 0 0 1.7126 6.0989 -2.1004 H 0 0 0 0 0 0 3.0958 7.1555 -1.9692 H 0 0 0 0 0 0 3.0572 5.4462 1.3971 H 0 0 0 0 0 0 3.0790 7.0192 0.6139 H 0 0 0 0 0 0 1.6338 6.0264 0.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03022989 > 22_S_21_28_24_23 > 28_R_22_27_30_29 > 5.85447 > 8.01883e-05 > 1 > 21_S_18_22_42 > 22_S_21_28_24_23 > 28_R_22_27_30_29 > 21_S_18_22_42 > 22_S_21_28_24_23 > 28_R_22_27_30_29 > ZINC03022989-3028 $$$$ ZINC03023146 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6393 0.3882 0.6295 C 0 0 0 0 0 0 3.4573 1.3427 0.6582 C 0 0 0 0 0 0 3.7084 2.7104 0.8899 C 0 0 0 0 0 0 2.6514 3.6345 0.9100 C 0 0 0 0 0 0 1.3329 3.1991 0.6984 C 0 0 0 0 0 0 1.0569 1.8289 0.4775 C 0 0 0 0 0 0 2.1255 0.8928 0.4552 C 0 0 0 0 0 0 1.8288 -0.5853 0.2114 C 0 0 0 0 0 0 -0.2586 1.3503 0.2247 N 0 0 0 0 0 0 -1.4473 1.8868 0.5540 C 0 0 0 0 0 0 -1.6075 2.9573 1.1349 O 0 0 0 0 0 0 -2.6237 1.0439 0.1611 C 0 0 0 0 0 0 -2.6283 -0.3365 0.4685 C 0 0 0 0 0 0 -3.7343 -1.1337 0.1237 C 0 0 0 0 0 0 -4.8534 -0.5721 -0.5183 C 0 0 0 0 0 0 -4.8576 0.8046 -0.8192 C 0 0 0 0 0 0 -3.7517 1.6122 -0.4813 C 0 0 0 0 0 0 -3.7847 2.9259 -0.8054 F 0 0 0 0 0 0 -3.7027 -2.8729 0.5426 S 0 0 0 0 0 0 -5.0071 -3.4661 0.2176 O 0 0 0 0 0 0 -2.4523 -3.4516 0.0341 O 0 0 0 0 0 0 -3.5675 -2.8373 2.2461 N 0 0 1 0 0 0 -4.6958 -2.3617 3.0382 C 0 0 0 0 0 0 -4.6730 -2.9679 4.4244 C 0 0 0 0 0 0 -5.3163 -4.1994 4.6673 C 0 0 0 0 0 0 -5.2800 -4.7734 5.9532 C 0 0 0 0 0 0 -4.5960 -4.1207 6.9971 C 0 0 0 0 0 0 -3.9454 -2.8953 6.7546 C 0 0 0 0 0 0 -3.9812 -2.3206 5.4690 C 0 0 0 0 0 0 4.5883 -0.3080 1.4670 H 0 0 0 0 0 0 4.6536 -0.1794 -0.3012 H 0 0 0 0 0 0 5.5863 0.9237 0.7014 H 0 0 0 0 0 0 4.7175 3.0629 1.0489 H 0 0 0 0 0 0 2.8507 4.6824 1.0804 H 0 0 0 0 0 0 0.5484 3.9412 0.6990 H 0 0 0 0 0 0 1.5870 -0.7506 -0.8387 H 0 0 0 0 0 0 2.6602 -1.2392 0.4671 H 0 0 0 0 0 0 0.9860 -0.9170 0.8182 H 0 0 0 0 0 0 -0.3058 0.4495 -0.2197 H 0 0 0 0 0 0 -1.7981 -0.7995 0.9831 H 0 0 0 0 0 0 -5.6979 -1.1954 -0.7755 H 0 0 0 0 0 0 -5.7088 1.2492 -1.3142 H 0 0 0 0 0 0 -3.1988 -3.7186 2.5996 H 0 0 0 0 0 0 -4.6711 -1.2726 3.0944 H 0 0 0 0 0 0 -5.6345 -2.6306 2.5504 H 0 0 0 0 0 0 -5.8387 -4.7078 3.8690 H 0 0 0 0 0 0 -5.7758 -5.7155 6.1386 H 0 0 0 0 0 0 -4.5680 -4.5614 7.9833 H 0 0 0 0 0 0 -3.4169 -2.3970 7.5547 H 0 0 0 0 0 0 -3.4740 -1.3837 5.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03023146 > -11.4478 > 0.000137166 > 1 > 22_R_19_23_43 > 22_R_19_23_43 > ZINC03023146-3029 $$$$ ZINC03023148 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.7667 -0.4049 2.0629 C 0 0 0 0 0 0 2.7882 0.6974 1.6941 C 0 0 0 0 0 0 3.2115 2.0367 1.8172 C 0 0 0 0 0 0 2.3482 3.0906 1.4757 C 0 0 0 0 0 0 1.0536 2.8142 1.0062 C 0 0 0 0 0 0 0.6054 1.4780 0.8877 C 0 0 0 0 0 0 1.4764 0.4102 1.2320 C 0 0 0 0 0 0 0.9896 -1.0313 1.1049 C 0 0 0 0 0 0 -0.6827 1.1611 0.3775 N 0 0 0 0 0 0 -1.8263 1.8638 0.4656 C 0 0 0 0 0 0 -1.9233 2.9867 0.9550 O 0 0 0 0 0 0 -3.0271 1.1621 -0.1036 C 0 0 0 0 0 0 -3.2063 -0.2229 0.1274 C 0 0 0 0 0 0 -4.3542 -0.8822 -0.3518 C 0 0 0 0 0 0 -5.3398 -0.1741 -1.0622 C 0 0 0 0 0 0 -5.1654 1.2028 -1.3035 C 0 0 0 0 0 0 -4.0186 1.8715 -0.8274 C 0 0 0 0 0 0 -3.8850 3.1918 -1.0939 F 0 0 0 0 0 0 -4.5904 -2.6296 -0.0218 S 0 0 0 0 0 0 -6.0235 -2.8744 0.1891 O 0 0 0 0 0 0 -3.8263 -3.4003 -1.0102 O 0 0 0 0 0 0 -3.8163 -2.8712 1.4848 N 0 0 1 0 0 0 -4.4470 -2.3262 2.6851 C 0 0 0 0 0 0 -3.6460 -2.6481 3.9346 C 0 0 0 0 0 0 -3.9374 -3.8301 4.6495 C 0 0 0 0 0 0 -3.2078 -4.1610 5.8077 C 0 0 0 0 0 0 -2.1782 -3.3128 6.2566 C 0 0 0 0 0 0 -1.8775 -2.1361 5.5443 C 0 0 0 0 0 0 -2.6039 -1.8006 4.3850 C 0 0 0 0 0 0 -2.1861 -0.3564 3.5333 Cl 0 0 0 0 0 0 3.4187 -0.9446 2.9439 H 0 0 0 0 0 0 3.8812 -1.1099 1.2392 H 0 0 0 0 0 0 4.7542 -0.0020 2.2895 H 0 0 0 0 0 0 4.2060 2.2665 2.1718 H 0 0 0 0 0 0 2.6799 4.1146 1.5665 H 0 0 0 0 0 0 0.4198 3.6449 0.7322 H 0 0 0 0 0 0 0.9687 -1.3291 0.0565 H 0 0 0 0 0 0 1.6128 -1.7436 1.6418 H 0 0 0 0 0 0 -0.0140 -1.1385 1.5168 H 0 0 0 0 0 0 -0.7733 0.2414 -0.0174 H 0 0 0 0 0 0 -2.4797 -0.7880 0.6916 H 0 0 0 0 0 0 -6.2200 -0.6913 -1.4165 H 0 0 0 0 0 0 -5.9128 1.7562 -1.8533 H 0 0 0 0 0 0 -3.5867 -3.8576 1.5896 H 0 0 0 0 0 0 -4.5822 -1.2493 2.5803 H 0 0 0 0 0 0 -5.4505 -2.7447 2.7813 H 0 0 0 0 0 0 -4.7256 -4.4886 4.3129 H 0 0 0 0 0 0 -3.4384 -5.0658 6.3527 H 0 0 0 0 0 0 -1.6176 -3.5642 7.1454 H 0 0 0 0 0 0 -1.0847 -1.4865 5.8857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03023148 > -7.92957 > 0.000154457 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03023148-3030 $$$$ ZINC03023155 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.5703 6.8350 7.2331 C 0 0 0 0 0 0 -5.6091 7.3018 5.7876 C 0 0 0 0 0 0 -6.8405 7.7406 5.2600 C 0 0 0 0 0 0 -6.9248 8.1964 3.9345 C 0 0 0 0 0 0 -5.7777 8.2176 3.1242 C 0 0 0 0 0 0 -4.5345 7.7689 3.6294 C 0 0 0 0 0 0 -4.4470 7.3090 4.9709 C 0 0 0 0 0 0 -3.1044 6.8297 5.5183 C 0 0 0 0 0 0 -3.3420 7.8058 2.8545 N 0 0 0 0 0 0 -3.1841 7.8085 1.5187 C 0 0 0 0 0 0 -4.0957 7.8106 0.6953 O 0 0 0 0 0 0 -1.7513 7.7917 1.0764 C 0 0 0 0 0 0 -0.8515 6.8670 1.6557 C 0 0 0 0 0 0 0.4897 6.8275 1.2346 C 0 0 0 0 0 0 0.9532 7.6939 0.2275 C 0 0 0 0 0 0 0.0588 8.6114 -0.3590 C 0 0 0 0 0 0 -1.2874 8.6620 0.0588 C 0 0 0 0 0 0 -2.1107 9.5710 -0.5139 F 0 0 0 0 0 0 1.5909 5.6342 1.9862 S 0 0 0 0 0 0 1.4962 5.7676 3.4457 O 0 0 0 0 0 0 2.8881 5.6804 1.2975 O 0 0 0 0 0 0 0.8519 4.1466 1.5828 N 0 0 1 0 0 0 0.8403 3.7142 0.1900 C 0 0 0 0 0 0 0.8628 2.2041 0.0965 C 0 0 0 0 0 0 -0.3413 1.4794 0.0023 C 0 0 0 0 0 0 -0.3139 0.0731 -0.0654 C 0 0 0 0 0 0 0.9075 -0.6289 -0.0347 C 0 0 0 0 0 0 2.1151 0.1060 0.0688 C 0 0 0 0 0 0 2.0900 1.5129 0.1367 C 0 0 0 0 0 0 0.8381 -2.0028 -0.1057 O 0 0 0 0 0 0 2.0532 -2.7371 -0.0826 C 0 0 0 0 0 0 -5.3462 5.7692 7.2843 H 0 0 0 0 0 0 -4.8128 7.3824 7.7946 H 0 0 0 0 0 0 -6.5272 6.9964 7.7303 H 0 0 0 0 0 0 -7.7314 7.7360 5.8716 H 0 0 0 0 0 0 -7.8696 8.5384 3.5380 H 0 0 0 0 0 0 -5.8762 8.5950 2.1173 H 0 0 0 0 0 0 -2.4518 7.6820 5.7090 H 0 0 0 0 0 0 -3.1938 6.2666 6.4452 H 0 0 0 0 0 0 -2.6106 6.1661 4.8082 H 0 0 0 0 0 0 -2.4884 7.7706 3.3850 H 0 0 0 0 0 0 -1.1758 6.1687 2.4143 H 0 0 0 0 0 0 1.9858 7.6518 -0.0885 H 0 0 0 0 0 0 0.4010 9.2847 -1.1316 H 0 0 0 0 0 0 1.1684 3.4068 2.2075 H 0 0 0 0 0 0 1.7112 4.1119 -0.3343 H 0 0 0 0 0 0 -0.0399 4.1193 -0.3111 H 0 0 0 0 0 0 -1.2901 1.9960 -0.0157 H 0 0 0 0 0 0 -1.2402 -0.4778 -0.1399 H 0 0 0 0 0 0 3.0749 -0.3862 0.0998 H 0 0 0 0 0 0 3.0184 2.0602 0.2207 H 0 0 0 0 0 0 1.8312 -3.8020 -0.1502 H 0 0 0 0 0 0 2.6911 -2.4792 -0.9290 H 0 0 0 0 0 0 2.6004 -2.5731 0.8468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03023155 > -11.0884 > 0.000121959 > 1 > 22_R_19_23_45 > 22_R_19_23_45 > ZINC03023155-3031 $$$$ ZINC03023161 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6420 0.3946 0.6174 C 0 0 0 0 0 0 3.4568 1.3442 0.6676 C 0 0 0 0 0 0 3.7037 2.7077 0.9268 C 0 0 0 0 0 0 2.6436 3.6276 0.9673 C 0 0 0 0 0 0 1.3262 3.1922 0.7488 C 0 0 0 0 0 0 1.0545 1.8259 0.5004 C 0 0 0 0 0 0 2.1262 0.8940 0.4574 C 0 0 0 0 0 0 1.8344 -0.5798 0.1836 C 0 0 0 0 0 0 -0.2599 1.3479 0.2401 N 0 0 0 0 0 0 -1.4499 1.8752 0.5794 C 0 0 0 0 0 0 -1.6133 2.9339 1.1805 O 0 0 0 0 0 0 -2.6241 1.0357 0.1733 C 0 0 0 0 0 0 -2.6287 -0.3478 0.4664 C 0 0 0 0 0 0 -3.7338 -1.1416 0.1110 C 0 0 0 0 0 0 -4.8510 -0.5739 -0.5291 C 0 0 0 0 0 0 -4.8547 0.8057 -0.8165 C 0 0 0 0 0 0 -3.7502 1.6103 -0.4667 C 0 0 0 0 0 0 -3.7826 2.9273 -0.7768 F 0 0 0 0 0 0 -3.7042 -2.8843 0.5150 S 0 0 0 0 0 0 -5.0054 -3.4758 0.1745 O 0 0 0 0 0 0 -2.4489 -3.4584 0.0137 O 0 0 0 0 0 0 -3.5847 -2.8643 2.2202 N 0 0 1 0 0 0 -4.7239 -2.4041 3.0055 C 0 0 0 0 0 0 -4.6819 -2.9788 4.4055 C 0 0 0 0 0 0 -5.3362 -4.1956 4.6917 C 0 0 0 0 0 0 -5.2814 -4.7377 5.9913 C 0 0 0 0 0 0 -4.5691 -4.0696 7.0051 C 0 0 0 0 0 0 -3.9083 -2.8599 6.7197 C 0 0 0 0 0 0 -3.9614 -2.3156 5.4210 C 0 0 0 0 0 0 -4.5165 -4.5919 8.2524 F 0 0 0 0 0 0 4.5953 -0.3183 1.4409 H 0 0 0 0 0 0 4.6563 -0.1544 -0.3245 H 0 0 0 0 0 0 5.5873 0.9319 0.6978 H 0 0 0 0 0 0 4.7118 3.0603 1.0915 H 0 0 0 0 0 0 2.8397 4.6725 1.1588 H 0 0 0 0 0 0 0.5395 3.9316 0.7658 H 0 0 0 0 0 0 1.5946 -0.7247 -0.8699 H 0 0 0 0 0 0 2.6677 -1.2359 0.4273 H 0 0 0 0 0 0 0.9921 -0.9266 0.7826 H 0 0 0 0 0 0 -0.3046 0.4556 -0.2216 H 0 0 0 0 0 0 -1.7995 -0.8151 0.9785 H 0 0 0 0 0 0 -5.6947 -1.1946 -0.7952 H 0 0 0 0 0 0 -5.7044 1.2551 -1.3097 H 0 0 0 0 0 0 -3.2065 -3.7444 2.5663 H 0 0 0 0 0 0 -4.7295 -1.3137 3.0387 H 0 0 0 0 0 0 -5.6552 -2.7086 2.5242 H 0 0 0 0 0 0 -5.8812 -4.7178 3.9179 H 0 0 0 0 0 0 -5.7831 -5.6675 6.2156 H 0 0 0 0 0 0 -3.3597 -2.3542 7.5006 H 0 0 0 0 0 0 -3.4457 -1.3901 5.2077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03023161 > -12.7543 > 7.65254e-05 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03023161-3032 $$$$ ZINC03023388 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3497 -0.9910 -0.5525 C 0 0 0 0 0 0 1.8225 0.4573 -0.4587 C 0 0 0 0 0 0 0.9177 1.5267 -0.2136 C 0 0 0 0 0 0 1.4139 2.8509 -0.1356 C 0 0 0 0 0 0 2.7877 3.1112 -0.2826 C 0 0 0 0 0 0 3.6804 2.0534 -0.5231 C 0 0 0 0 0 0 3.2033 0.7337 -0.6155 C 0 0 0 0 0 0 4.3351 -0.5336 -0.9333 Cl 0 0 0 0 0 0 -0.4722 1.2417 -0.1104 N 0 0 0 0 0 0 -1.4394 1.9170 0.5377 C 0 0 0 0 0 0 -1.2754 2.9700 1.1477 O 0 0 0 0 0 0 -2.7911 1.2704 0.4505 C 0 0 0 0 0 0 -2.9093 -0.1274 0.6292 C 0 0 0 0 0 0 -4.1645 -0.7532 0.5220 C 0 0 0 0 0 0 -5.3249 0.0036 0.2783 C 0 0 0 0 0 0 -5.2184 1.4010 0.1295 C 0 0 0 0 0 0 -3.9603 2.0344 0.2089 C 0 0 0 0 0 0 -3.8955 3.3724 0.0163 F 0 0 0 0 0 0 -4.2554 -2.5370 0.6477 S 0 0 0 0 0 0 -3.1085 -3.0148 1.4327 O 0 0 0 0 0 0 -5.6336 -2.9117 0.9892 O 0 0 0 0 0 0 -3.9994 -3.0274 -0.9788 N 0 0 2 0 0 0 -2.7106 -2.7970 -1.6334 C 0 0 0 0 0 0 -2.8333 -1.6787 -2.6871 C 0 0 0 0 0 0 -1.4939 -1.4462 -3.4037 C 0 0 0 0 0 0 -0.9607 -2.7474 -4.0268 C 0 0 0 0 0 0 -0.8568 -3.8713 -2.9816 C 0 0 0 0 0 0 -2.1994 -4.1007 -2.2679 C 0 0 0 0 0 0 1.4354 -1.3450 -1.5801 H 0 0 0 0 0 0 1.9747 -1.6294 0.0730 H 0 0 0 0 0 0 0.3249 -1.1468 -0.2218 H 0 0 0 0 0 0 0.7535 3.6905 0.0275 H 0 0 0 0 0 0 3.1542 4.1254 -0.2172 H 0 0 0 0 0 0 4.7355 2.2530 -0.6419 H 0 0 0 0 0 0 -0.7661 0.3739 -0.5230 H 0 0 0 0 0 0 -2.0439 -0.7374 0.8447 H 0 0 0 0 0 0 -6.2840 -0.4893 0.2063 H 0 0 0 0 0 0 -6.1011 1.9951 -0.0582 H 0 0 0 0 0 0 -4.8238 -2.8772 -1.5569 H 0 0 0 0 0 0 -1.9853 -2.4961 -0.8758 H 0 0 0 0 0 0 -3.5909 -1.9456 -3.4258 H 0 0 0 0 0 0 -3.1663 -0.7472 -2.2291 H 0 0 0 0 0 0 -0.7629 -1.0504 -2.6991 H 0 0 0 0 0 0 -1.6136 -0.6875 -4.1783 H 0 0 0 0 0 0 0.0152 -2.5708 -4.4814 H 0 0 0 0 0 0 -1.6215 -3.0630 -4.8358 H 0 0 0 0 0 0 -0.0908 -3.6205 -2.2465 H 0 0 0 0 0 0 -0.5299 -4.7953 -3.4602 H 0 0 0 0 0 0 -2.0822 -4.8683 -1.5009 H 0 0 0 0 0 0 -2.9310 -4.4858 -2.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03023388 > 0.958636 > 5.06678e-05 > 1 > 22_S_19_23_39 > 22_S_19_23_39 > ZINC03023388-3033 $$$$ ZINC03023391 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.3012 -0.6427 -0.1813 C 0 0 0 0 0 0 7.1099 -1.1963 0.9891 C 0 0 0 0 0 0 6.4773 -1.4791 2.2296 C 0 0 0 0 0 0 7.2463 -1.9911 3.3027 C 0 0 0 0 0 0 8.6221 -2.2327 3.1448 C 0 0 0 0 0 0 9.2475 -1.9503 1.9189 C 0 0 0 0 0 0 8.5020 -1.4294 0.8457 C 0 0 0 0 0 0 9.3338 -1.0740 -0.6277 Cl 0 0 0 0 0 0 5.0924 -1.1814 2.3699 N 0 0 0 0 0 0 4.1820 -1.7279 3.1965 C 0 0 0 0 0 0 4.4231 -2.5980 4.0291 O 0 0 0 0 0 0 2.7944 -1.1805 3.0284 C 0 0 0 0 0 0 2.2655 -0.9933 1.7291 C 0 0 0 0 0 0 0.9585 -0.4988 1.5621 C 0 0 0 0 0 0 0.1580 -0.1962 2.6777 C 0 0 0 0 0 0 0.6749 -0.3884 3.9738 C 0 0 0 0 0 0 1.9855 -0.8773 4.1525 C 0 0 0 0 0 0 2.4562 -1.0204 5.4135 F 0 0 0 0 0 0 0.3177 -0.2120 -0.0848 S 0 0 0 0 0 0 -0.9816 -0.8826 -0.2150 O 0 0 0 0 0 0 1.3998 -0.4471 -1.0521 O 0 0 0 0 0 0 0.0024 1.4724 -0.0724 N 0 0 1 0 0 0 1.1173 2.4221 -0.1592 C 0 0 1 0 0 0 2.0112 1.9234 0.2198 H 0 0 0 0 0 0 1.3776 2.8071 -1.6302 C 0 0 0 0 0 0 0.2772 3.7191 -2.1994 C 0 0 0 0 0 0 0.0578 4.9564 -1.3169 C 0 0 0 0 0 0 -0.2545 4.5553 0.1330 C 0 0 0 0 0 0 0.8528 3.6625 0.7264 C 0 0 1 0 0 0 1.7707 4.2533 0.7211 H 0 0 0 0 0 0 0.5782 3.2996 2.1945 C 0 0 0 0 0 0 6.2162 0.4409 -0.1003 H 0 0 0 0 0 0 6.7578 -0.8733 -1.1429 H 0 0 0 0 0 0 5.2999 -1.0710 -0.2186 H 0 0 0 0 0 0 6.8020 -2.1971 4.2659 H 0 0 0 0 0 0 9.1983 -2.6265 3.9693 H 0 0 0 0 0 0 10.3066 -2.1274 1.8005 H 0 0 0 0 0 0 4.7245 -0.5143 1.7134 H 0 0 0 0 0 0 2.8457 -1.2385 0.8513 H 0 0 0 0 0 0 -0.8422 0.1840 2.5271 H 0 0 0 0 0 0 0.0704 -0.1572 4.8387 H 0 0 0 0 0 0 -0.7376 1.6837 -0.7388 H 0 0 0 0 0 0 2.3330 3.3301 -1.6933 H 0 0 0 0 0 0 1.4872 1.9172 -2.2517 H 0 0 0 0 0 0 0.5416 4.0279 -3.2115 H 0 0 0 0 0 0 -0.6558 3.1614 -2.2876 H 0 0 0 0 0 0 0.9472 5.5878 -1.3406 H 0 0 0 0 0 0 -0.7571 5.5597 -1.7191 H 0 0 0 0 0 0 -0.3733 5.4536 0.7401 H 0 0 0 0 0 0 -1.2118 4.0337 0.1711 H 0 0 0 0 0 0 1.3739 2.6762 2.6025 H 0 0 0 0 0 0 0.5121 4.1950 2.8129 H 0 0 0 0 0 0 -0.3611 2.7572 2.3034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03023391 > 23_S_22_29_25_24 > 29_R_23_28_31_30 > -3.32935 > 8.57031e-05 > 1 > 22_R_19_23_42 > 23_S_22_29_25_24 > 29_R_23_28_31_30 > 22_R_19_23_42 > 23_S_22_29_25_24 > 29_R_23_28_31_30 > ZINC03023391-3034 $$$$ ZINC03023397 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.7927 1.2369 -1.3322 C 0 0 0 0 0 0 8.7049 0.1153 -1.8224 C 0 0 0 0 0 0 8.2616 -0.7822 -2.8309 C 0 0 0 0 0 0 9.1235 -1.8160 -3.2710 C 0 0 0 0 0 0 10.4132 -1.9508 -2.7285 C 0 0 0 0 0 0 10.8498 -1.0650 -1.7292 C 0 0 0 0 0 0 10.0028 -0.0397 -1.2707 C 0 0 0 0 0 0 10.5856 0.9995 -0.0180 Cl 0 0 0 0 0 0 6.9343 -0.6459 -3.3264 N 0 0 0 0 0 0 6.4271 -1.0119 -4.5179 C 0 0 0 0 0 0 7.0589 -1.5818 -5.4035 O 0 0 0 0 0 0 4.9766 -0.6691 -4.6999 C 0 0 0 0 0 0 4.4963 0.5973 -4.2892 C 0 0 0 0 0 0 3.1423 0.9343 -4.4728 C 0 0 0 0 0 0 2.2526 0.0293 -5.0793 C 0 0 0 0 0 0 2.7264 -1.2291 -5.4992 C 0 0 0 0 0 0 4.0791 -1.5808 -5.3109 C 0 0 0 0 0 0 4.4866 -2.8113 -5.7002 F 0 0 0 0 0 0 2.5368 2.5148 -3.8913 S 0 0 0 0 0 0 1.6329 3.0575 -4.9132 O 0 0 0 0 0 0 3.6658 3.2977 -3.3680 O 0 0 0 0 0 0 1.5542 2.0699 -2.5580 N 0 0 2 0 0 0 2.1313 1.5788 -1.3019 C 0 0 2 0 0 0 3.1877 1.8536 -1.2890 H 0 0 0 0 0 0 2.0343 0.0412 -1.2217 C 0 0 0 0 0 0 0.5896 -0.4400 -1.0048 C 0 0 0 0 0 0 -0.0485 0.2336 0.2192 C 0 0 0 0 0 0 0.0109 1.7651 0.1062 C 0 0 0 0 0 0 1.4549 2.2662 -0.0933 C 0 0 2 0 0 0 2.0185 1.9720 0.7939 H 0 0 0 0 0 0 1.5320 3.7999 -0.1687 C 0 0 0 0 0 0 7.1215 0.8649 -0.5583 H 0 0 0 0 0 0 8.3543 2.0726 -0.9168 H 0 0 0 0 0 0 7.1962 1.6550 -2.1427 H 0 0 0 0 0 0 8.8111 -2.5287 -4.0208 H 0 0 0 0 0 0 11.0636 -2.7411 -3.0741 H 0 0 0 0 0 0 11.8377 -1.1742 -1.3059 H 0 0 0 0 0 0 6.3005 -0.1426 -2.7298 H 0 0 0 0 0 0 5.1575 1.3262 -3.8433 H 0 0 0 0 0 0 1.2183 0.3077 -5.2201 H 0 0 0 0 0 0 2.0543 -1.9342 -5.9665 H 0 0 0 0 0 0 0.6663 1.6560 -2.8311 H 0 0 0 0 0 0 2.6444 -0.3037 -0.3854 H 0 0 0 0 0 0 2.4587 -0.4288 -2.1082 H 0 0 0 0 0 0 0.5757 -1.5233 -0.8792 H 0 0 0 0 0 0 -0.0086 -0.2292 -1.8918 H 0 0 0 0 0 0 0.4660 -0.0871 1.1262 H 0 0 0 0 0 0 -1.0848 -0.0904 0.3244 H 0 0 0 0 0 0 -0.6140 2.0972 -0.7239 H 0 0 0 0 0 0 -0.4158 2.2128 1.0045 H 0 0 0 0 0 0 1.1526 4.2596 0.7438 H 0 0 0 0 0 0 2.5608 4.1347 -0.3053 H 0 0 0 0 0 0 0.9483 4.1918 -1.0024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03023397 > 23_R_22_29_25_24 > 29_S_23_28_31_30 > -2.4757 > 0.000100775 > 1 > 22_S_19_23_42 > 23_R_22_29_25_24 > 29_S_23_28_31_30 > 22_S_19_23_42 > 23_R_22_29_25_24 > 29_S_23_28_31_30 > ZINC03023397-3035 $$$$ ZINC03023409 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3712 -1.0194 -0.4857 C 0 0 0 0 0 0 1.8311 0.4357 -0.4597 C 0 0 0 0 0 0 0.9171 1.5033 -0.2435 C 0 0 0 0 0 0 1.3977 2.8352 -0.2243 C 0 0 0 0 0 0 2.7657 3.1060 -0.4028 C 0 0 0 0 0 0 3.6673 2.0503 -0.6180 C 0 0 0 0 0 0 3.2056 0.7223 -0.6516 C 0 0 0 0 0 0 4.3488 -0.5411 -0.9436 Cl 0 0 0 0 0 0 -0.4688 1.2096 -0.1138 N 0 0 0 0 0 0 -1.4271 1.8915 0.5407 C 0 0 0 0 0 0 -1.2499 2.9467 1.1433 O 0 0 0 0 0 0 -2.7840 1.2528 0.4723 C 0 0 0 0 0 0 -2.9088 -0.1459 0.6406 C 0 0 0 0 0 0 -4.1706 -0.7619 0.5527 C 0 0 0 0 0 0 -5.3302 0.0050 0.3392 C 0 0 0 0 0 0 -5.2166 1.4027 0.2001 C 0 0 0 0 0 0 -3.9527 2.0265 0.2597 C 0 0 0 0 0 0 -3.8830 3.3656 0.0769 F 0 0 0 0 0 0 -4.2722 -2.5466 0.6568 S 0 0 0 0 0 0 -3.1092 -3.0438 1.4053 O 0 0 0 0 0 0 -5.6440 -2.9157 1.0287 O 0 0 0 0 0 0 -4.0621 -3.0159 -0.9830 N 0 0 2 0 0 0 -2.7894 -2.7800 -1.6688 C 0 0 0 0 0 0 -2.9550 -1.6347 -2.6914 C 0 0 0 0 0 0 -1.6109 -1.0387 -3.1399 C 0 0 0 0 0 0 -0.9212 -1.7562 -4.3143 C 0 0 0 0 0 0 -1.0497 -3.2896 -4.3623 C 0 0 0 0 0 0 -0.9469 -4.0064 -3.0060 C 0 0 0 0 0 0 -2.2969 -4.1036 -2.2746 C 0 0 0 0 0 0 1.3720 -1.3934 -1.5098 H 0 0 0 0 0 0 2.0507 -1.6415 0.0976 H 0 0 0 0 0 0 0.3809 -1.1739 -0.0615 H 0 0 0 0 0 0 0.7282 3.6718 -0.0833 H 0 0 0 0 0 0 3.1205 4.1262 -0.3824 H 0 0 0 0 0 0 4.7176 2.2578 -0.7627 H 0 0 0 0 0 0 -0.7649 0.3355 -0.5111 H 0 0 0 0 0 0 -2.0441 -0.7644 0.8328 H 0 0 0 0 0 0 -6.2939 -0.4807 0.2809 H 0 0 0 0 0 0 -6.0985 2.0046 0.0346 H 0 0 0 0 0 0 -4.9005 -2.8534 -1.5372 H 0 0 0 0 0 0 -2.0578 -2.4818 -0.9167 H 0 0 0 0 0 0 -3.5417 -1.9559 -3.5534 H 0 0 0 0 0 0 -3.5272 -0.8283 -2.2319 H 0 0 0 0 0 0 -0.9308 -0.9991 -2.2907 H 0 0 0 0 0 0 -1.7630 0.0022 -3.4294 H 0 0 0 0 0 0 0.1361 -1.4865 -4.3038 H 0 0 0 0 0 0 -1.3087 -1.3575 -5.2532 H 0 0 0 0 0 0 -0.2679 -3.6691 -5.0221 H 0 0 0 0 0 0 -1.9866 -3.5652 -4.8486 H 0 0 0 0 0 0 -0.1862 -3.5474 -2.3735 H 0 0 0 0 0 0 -0.6017 -5.0248 -3.1901 H 0 0 0 0 0 0 -2.1954 -4.8314 -1.4672 H 0 0 0 0 0 0 -3.0507 -4.5166 -2.9464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03023409 > 5.93057 > 8.09971e-05 > 1 > 22_S_19_23_40 > 22_S_19_23_40 > ZINC03023409-3036 $$$$ ZINC03023410 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8208 -0.7435 0.0917 C 0 0 0 0 0 0 2.1672 0.7368 0.2290 C 0 0 0 0 0 0 1.1376 1.7161 0.2480 C 0 0 0 0 0 0 1.4810 3.0845 0.3706 C 0 0 0 0 0 0 2.8258 3.4767 0.4873 C 0 0 0 0 0 0 3.8430 2.5079 0.4675 C 0 0 0 0 0 0 3.5220 1.1450 0.3334 C 0 0 0 0 0 0 4.8198 0.0037 0.2870 Cl 0 0 0 0 0 0 -0.2106 1.2873 0.0870 N 0 0 0 0 0 0 -1.3498 1.8868 0.4781 C 0 0 0 0 0 0 -1.4168 2.9728 1.0482 O 0 0 0 0 0 0 -2.5898 1.1008 0.1733 C 0 0 0 0 0 0 -2.6459 -0.2736 0.5019 C 0 0 0 0 0 0 -3.8109 -1.0161 0.2385 C 0 0 0 0 0 0 -4.9379 -0.4048 -0.3412 C 0 0 0 0 0 0 -4.8904 0.9664 -0.6625 C 0 0 0 0 0 0 -3.7254 1.7191 -0.4067 C 0 0 0 0 0 0 -3.7105 3.0286 -0.7487 F 0 0 0 0 0 0 -3.8414 -2.7500 0.6783 S 0 0 0 0 0 0 -5.1964 -3.2731 0.4569 O 0 0 0 0 0 0 -2.6649 -3.3977 0.0840 O 0 0 0 0 0 0 -3.5755 -2.7039 2.3649 N 0 0 1 0 0 0 -4.6200 -2.1745 3.2371 C 0 0 0 0 0 0 -4.5670 -2.8416 4.5733 C 0 0 0 0 0 0 -5.0743 -2.5200 5.8014 C 0 0 0 0 0 0 -4.6907 -3.5684 6.6835 C 0 0 0 0 0 0 -3.9792 -4.4564 5.9282 C 0 0 0 0 0 0 -3.8952 -4.0295 4.6389 O 0 0 0 0 0 0 1.6879 -1.0023 -0.9588 H 0 0 0 0 0 0 2.5968 -1.3892 0.5007 H 0 0 0 0 0 0 0.9089 -0.9963 0.6320 H 0 0 0 0 0 0 0.7266 3.8580 0.3655 H 0 0 0 0 0 0 3.0759 4.5233 0.5827 H 0 0 0 0 0 0 4.8771 2.8100 0.5483 H 0 0 0 0 0 0 -0.3289 0.3794 -0.3307 H 0 0 0 0 0 0 -1.8105 -0.7739 0.9710 H 0 0 0 0 0 0 -5.8273 -0.9867 -0.5366 H 0 0 0 0 0 0 -5.7470 1.4485 -1.1110 H 0 0 0 0 0 0 -3.2578 -3.6107 2.7079 H 0 0 0 0 0 0 -4.4970 -1.0960 3.3381 H 0 0 0 0 0 0 -5.6008 -2.3480 2.7922 H 0 0 0 0 0 0 -5.6516 -1.6378 6.0376 H 0 0 0 0 0 0 -4.9089 -3.6630 7.7377 H 0 0 0 0 0 0 -3.4878 -5.3962 6.1377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC03023410 > -15.9438 > 5.15924e-05 > 1 > 22_R_19_23_39 > 22_R_19_23_39 > ZINC03023410-3037 $$$$ ZINC03023681 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.9907 8.2092 2.6327 C 0 0 0 0 0 0 3.3887 7.0677 3.4640 C 0 0 0 0 0 0 3.1048 5.8011 2.6375 C 0 0 1 0 0 0 4.0295 5.4969 2.1423 H 0 0 0 0 0 0 2.6305 4.6341 3.5148 C 0 0 0 0 0 0 2.0856 6.0889 1.6239 N 0 0 2 0 0 0 2.4678 5.8721 -0.0347 S 0 0 0 0 0 0 3.7838 6.4828 -0.2682 O 0 0 0 0 0 0 1.2850 6.2973 -0.7946 O 0 0 0 0 0 0 2.6173 4.0941 -0.1661 C 0 0 0 0 0 0 3.8467 3.5039 -0.5126 C 0 0 0 0 0 0 3.9421 2.1000 -0.5856 C 0 0 0 0 0 0 2.8174 1.2938 -0.3132 C 0 0 0 0 0 0 1.5788 1.8899 0.0314 C 0 0 0 0 0 0 1.4899 3.2992 0.1081 C 0 0 0 0 0 0 0.3792 1.0509 0.3559 C 0 0 0 0 0 0 0.4690 0.0985 1.1257 O 0 0 0 0 0 0 -0.7522 1.4508 -0.2530 N 0 0 0 0 0 0 -2.0676 0.9144 -0.1665 C 0 0 0 0 0 0 -3.1202 1.7157 -0.6574 C 0 0 0 0 0 0 -4.4496 1.2544 -0.6198 C 0 0 0 0 0 0 -4.7461 -0.0205 -0.0965 C 0 0 0 0 0 0 -3.6979 -0.8345 0.3874 C 0 0 0 0 0 0 -2.3684 -0.3704 0.3493 C 0 0 0 0 0 0 -4.0232 -2.4068 1.0260 Cl 0 0 0 0 0 0 -6.1829 -0.5075 -0.0609 C 0 0 0 0 0 0 2.9430 -0.0503 -0.4122 F 0 0 0 0 0 0 4.9120 7.8941 2.1413 H 0 0 0 0 0 0 3.3060 8.5511 1.8563 H 0 0 0 0 0 0 4.2279 9.0668 3.2625 H 0 0 0 0 0 0 2.4783 7.4112 3.9578 H 0 0 0 0 0 0 4.0880 6.8212 4.2645 H 0 0 0 0 0 0 3.3742 4.3861 4.2730 H 0 0 0 0 0 0 1.6999 4.8732 4.0308 H 0 0 0 0 0 0 2.4602 3.7341 2.9233 H 0 0 0 0 0 0 1.6920 7.0210 1.7405 H 0 0 0 0 0 0 4.7056 4.1270 -0.7166 H 0 0 0 0 0 0 4.8792 1.6331 -0.8519 H 0 0 0 0 0 0 0.5715 3.7900 0.3977 H 0 0 0 0 0 0 -0.6514 2.2680 -0.8326 H 0 0 0 0 0 0 -2.9216 2.6971 -1.0639 H 0 0 0 0 0 0 -5.2412 1.8861 -0.9962 H 0 0 0 0 0 0 -1.5971 -1.0296 0.7174 H 0 0 0 0 0 0 -6.4836 -0.7242 0.9646 H 0 0 0 0 0 0 -6.8700 0.2362 -0.4649 H 0 0 0 0 0 0 -6.2878 -1.4199 -0.6487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03023681 > 3_R_6_2_5_4 > -5.66891 > 8.08628e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_36 > 3_R_6_2_5_4 > 6_R_7_3_36 > ZINC03023681-3038 $$$$ ZINC03023684 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.8706 4.1857 -3.4524 C 0 0 0 0 0 0 2.2130 5.5149 -3.8496 C 0 0 0 0 0 0 1.3869 6.1524 -2.7186 C 0 0 2 0 0 0 0.6508 5.4266 -2.3697 H 0 0 0 0 0 0 0.6266 7.3988 -3.1895 C 0 0 0 0 0 0 2.2627 6.5201 -1.6036 N 0 0 1 0 0 0 1.8532 6.1069 0.0118 S 0 0 0 0 0 0 0.4191 6.3767 0.1902 O 0 0 0 0 0 0 2.8633 6.7301 0.8768 O 0 0 0 0 0 0 2.1115 4.3354 0.0390 C 0 0 0 0 0 0 3.3902 3.8173 0.3153 C 0 0 0 0 0 0 3.5871 2.4222 0.3107 C 0 0 0 0 0 0 2.5125 1.5520 0.0343 C 0 0 0 0 0 0 1.2223 2.0739 -0.2311 C 0 0 0 0 0 0 1.0303 3.4749 -0.2273 C 0 0 0 0 0 0 0.0736 1.1679 -0.5594 C 0 0 0 0 0 0 0.1992 0.2746 -1.3923 O 0 0 0 0 0 0 -1.0575 1.4453 0.1147 N 0 0 0 0 0 0 -2.3317 0.8160 0.0414 C 0 0 0 0 0 0 -3.4253 1.5140 0.5962 C 0 0 0 0 0 0 -4.7170 0.9550 0.5756 C 0 0 0 0 0 0 -4.9335 -0.3160 0.0057 C 0 0 0 0 0 0 -3.8428 -1.0275 -0.5420 C 0 0 0 0 0 0 -2.5513 -0.4656 -0.5208 C 0 0 0 0 0 0 -4.0691 -2.5925 -1.2387 Cl 0 0 0 0 0 0 -6.3303 -0.9088 -0.0112 C 0 0 0 0 0 0 2.7364 0.2174 0.0538 F 0 0 0 0 0 0 3.3938 3.7462 -4.3021 H 0 0 0 0 0 0 3.6006 4.3173 -2.6544 H 0 0 0 0 0 0 2.1285 3.4612 -3.1156 H 0 0 0 0 0 0 1.5603 5.3314 -4.7047 H 0 0 0 0 0 0 2.9742 6.2131 -4.2015 H 0 0 0 0 0 0 -0.0615 7.1591 -4.0007 H 0 0 0 0 0 0 0.0367 7.8262 -2.3771 H 0 0 0 0 0 0 1.3066 8.1728 -3.5468 H 0 0 0 0 0 0 3.2607 6.4293 -1.7817 H 0 0 0 0 0 0 4.2086 4.4903 0.5273 H 0 0 0 0 0 0 4.5638 2.0110 0.5211 H 0 0 0 0 0 0 0.0644 3.9048 -0.4516 H 0 0 0 0 0 0 -0.9954 2.2331 0.7386 H 0 0 0 0 0 0 -3.2882 2.4902 1.0392 H 0 0 0 0 0 0 -5.5416 1.5087 1.0009 H 0 0 0 0 0 0 -1.7440 -1.0483 -0.9378 H 0 0 0 0 0 0 -6.3487 -1.8499 0.5393 H 0 0 0 0 0 0 -7.0582 -0.2366 0.4433 H 0 0 0 0 0 0 -6.6456 -1.1055 -1.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03023684 > 3_S_6_2_5_4 > -5.99688 > 4.60002e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_36 > 3_S_6_2_5_4 > 6_S_7_3_36 > ZINC03023684-3039 $$$$ ZINC03023690 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.5783 8.3388 0.3629 C 0 0 0 0 0 0 -6.3674 7.4259 0.3053 C 0 0 0 0 0 0 -5.1429 7.8480 0.8619 C 0 0 0 0 0 0 -4.0136 7.0090 0.8137 C 0 0 0 0 0 0 -4.0878 5.7394 0.2025 C 0 0 0 0 0 0 -5.3227 5.3145 -0.3463 C 0 0 0 0 0 0 -6.4544 6.1519 -0.2987 C 0 0 0 0 0 0 -7.9418 5.5973 -0.9811 Cl 0 0 0 0 0 0 -2.9050 4.9483 0.2072 N 0 0 0 0 0 0 -2.5988 3.8634 -0.5275 C 0 0 0 0 0 0 -3.3310 3.3495 -1.3685 O 0 0 0 0 0 0 -1.2323 3.3066 -0.2615 C 0 0 0 0 0 0 -0.1144 4.1723 -0.2459 C 0 0 0 0 0 0 1.1774 3.6541 -0.0383 C 0 0 0 0 0 0 1.3746 2.2759 0.1640 C 0 0 0 0 0 0 0.2641 1.4089 0.1479 C 0 0 0 0 0 0 -1.0335 1.9171 -0.0682 C 0 0 0 0 0 0 -2.0775 1.0558 -0.0617 F 0 0 0 0 0 0 2.5802 4.7661 -0.0477 S 0 0 0 0 0 0 2.0968 6.1352 0.1830 O 0 0 0 0 0 0 3.6349 4.1771 0.7874 O 0 0 0 0 0 0 3.1295 4.6733 -1.6719 N 0 0 2 0 0 0 2.3420 5.2373 -2.7712 C 0 0 0 0 0 0 1.3966 4.1823 -3.3838 C 0 0 0 0 0 0 1.7340 4.1208 -4.8759 C 0 0 0 0 0 0 3.1817 4.5952 -4.9676 C 0 0 0 0 0 0 3.2779 5.6873 -3.9039 C 0 0 0 0 0 0 -8.3878 7.8594 0.9143 H 0 0 0 0 0 0 -7.3469 9.2837 0.8548 H 0 0 0 0 0 0 -7.9337 8.5598 -0.6440 H 0 0 0 0 0 0 -5.0631 8.8187 1.3296 H 0 0 0 0 0 0 -3.0875 7.3582 1.2478 H 0 0 0 0 0 0 -5.4359 4.3440 -0.8051 H 0 0 0 0 0 0 -2.1751 5.2588 0.8276 H 0 0 0 0 0 0 -0.2290 5.2331 -0.4186 H 0 0 0 0 0 0 2.3718 1.8944 0.3310 H 0 0 0 0 0 0 0.4007 0.3485 0.3034 H 0 0 0 0 0 0 3.5889 3.7878 -1.8736 H 0 0 0 0 0 0 1.7822 6.0996 -2.4030 H 0 0 0 0 0 0 1.5543 3.1988 -2.9391 H 0 0 0 0 0 0 0.3469 4.4368 -3.2293 H 0 0 0 0 0 0 1.0897 4.8085 -5.4260 H 0 0 0 0 0 0 1.5896 3.1258 -5.2987 H 0 0 0 0 0 0 3.4453 4.9545 -5.9631 H 0 0 0 0 0 0 3.8582 3.7764 -4.7189 H 0 0 0 0 0 0 2.9097 6.6259 -4.3215 H 0 0 0 0 0 0 4.3037 5.8676 -3.5777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03023690 > 10.9339 > 5.5204e-05 > 1 > 22_S_19_23_38 > 22_S_19_23_38 > ZINC03023690-3040 $$$$ ZINC03023820 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8835 7.9564 -0.3887 C 0 0 0 0 0 0 -3.8111 7.0438 -0.4151 C 0 0 0 0 0 0 -4.0207 5.6817 -0.1069 C 0 0 0 0 0 0 -5.3303 5.2415 0.2091 C 0 0 0 0 0 0 -6.4021 6.1553 0.2336 C 0 0 0 0 0 0 -6.1787 7.5126 -0.0625 C 0 0 0 0 0 0 -7.9930 5.6118 0.6188 Cl 0 0 0 0 0 0 -2.8918 4.8185 -0.1724 N 0 0 0 0 0 0 -2.7095 3.6138 0.3996 C 0 0 0 0 0 0 -3.5408 3.0383 1.0960 O 0 0 0 0 0 0 -1.3728 2.9891 0.1188 C 0 0 0 0 0 0 -0.1985 3.7770 0.1796 C 0 0 0 0 0 0 1.0598 3.1913 -0.0566 C 0 0 0 0 0 0 1.1711 1.8178 -0.3386 C 0 0 0 0 0 0 0.0070 1.0270 -0.3942 C 0 0 0 0 0 0 -1.2592 1.6055 -0.1693 C 0 0 0 0 0 0 -2.3547 0.8162 -0.2614 F 0 0 0 0 0 0 2.5326 4.2095 -0.0301 S 0 0 0 0 0 0 2.1631 5.5737 0.3741 O 0 0 0 0 0 0 3.5883 3.4618 0.6643 O 0 0 0 0 0 0 2.9847 4.2667 -1.6863 N 0 0 2 0 0 0 2.1893 5.0139 -2.6631 C 0 0 0 0 0 0 1.0921 4.1303 -3.2916 C 0 0 0 0 0 0 1.2418 4.2877 -4.8057 C 0 0 0 0 0 0 2.7227 4.5938 -5.0105 C 0 0 0 0 0 0 3.0838 5.4845 -3.8223 C 0 0 0 0 0 0 -4.7137 8.9985 -0.6179 H 0 0 0 0 0 0 -2.8245 7.4066 -0.6660 H 0 0 0 0 0 0 -5.5429 4.2059 0.4292 H 0 0 0 0 0 0 -7.0039 8.2098 -0.0415 H 0 0 0 0 0 0 -2.0957 5.1767 -0.6721 H 0 0 0 0 0 0 -0.2451 4.8292 0.4212 H 0 0 0 0 0 0 2.1455 1.3821 -0.5061 H 0 0 0 0 0 0 0.0774 -0.0292 -0.6106 H 0 0 0 0 0 0 3.3781 3.3872 -2.0137 H 0 0 0 0 0 0 1.7532 5.8872 -2.1737 H 0 0 0 0 0 0 1.2346 3.0803 -3.0331 H 0 0 0 0 0 0 0.0935 4.4116 -2.9551 H 0 0 0 0 0 0 0.6427 5.1320 -5.1505 H 0 0 0 0 0 0 0.9150 3.4040 -5.3552 H 0 0 0 0 0 0 2.9263 5.0713 -5.9697 H 0 0 0 0 0 0 3.3021 3.6703 -4.9692 H 0 0 0 0 0 0 2.8404 6.5203 -4.0646 H 0 0 0 0 0 0 4.1500 5.4585 -3.5905 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03023820 > 13.3218 > 7.86024e-05 > 1 > 21_S_18_22_35 > 21_S_18_22_35 > ZINC03023820-3041 $$$$ ZINC03023827 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.3311 -3.3796 3.2025 C 0 0 0 0 0 0 -4.3388 -2.3883 3.0748 C 0 0 0 0 0 0 -4.6349 -1.0351 3.3500 C 0 0 0 0 0 0 -5.9437 -0.6914 3.7732 C 0 0 0 0 0 0 -6.9349 -1.6841 3.9010 C 0 0 0 0 0 0 -6.6301 -3.0272 3.6139 C 0 0 0 0 0 0 -8.5249 -1.2568 4.4149 Cl 0 0 0 0 0 0 -3.5718 -0.0996 3.2066 N 0 0 0 0 0 0 -3.6123 1.2444 3.1518 C 0 0 0 0 0 0 -4.6318 1.9245 3.2263 O 0 0 0 0 0 0 -2.2716 1.8904 2.9696 C 0 0 0 0 0 0 -1.3993 1.4222 1.9596 C 0 0 0 0 0 0 -0.1502 2.0389 1.7634 C 0 0 0 0 0 0 0.2443 3.1321 2.5564 C 0 0 0 0 0 0 -0.6233 3.6061 3.5605 C 0 0 0 0 0 0 -1.8763 2.9927 3.7676 C 0 0 0 0 0 0 -2.6743 3.4630 4.7545 F 0 0 0 0 0 0 0.9151 1.4380 0.4562 S 0 0 0 0 0 0 1.2040 0.0198 0.7037 O 0 0 0 0 0 0 1.9926 2.4111 0.2317 O 0 0 0 0 0 0 -0.1064 1.4933 -0.9169 N 0 0 1 0 0 0 -0.4655 2.8084 -1.4502 C 0 0 0 0 0 0 -1.5998 2.6771 -2.4779 C 0 0 0 0 0 0 -2.0184 4.0158 -3.0618 C 0 0 0 0 0 0 -1.7086 4.3696 -4.3244 C 0 0 0 0 0 0 -2.1353 5.6741 -4.9743 C 0 0 0 0 0 0 -3.2510 6.3818 -4.1876 C 0 0 0 0 0 0 -2.9641 6.3585 -2.6815 C 0 0 0 0 0 0 -2.8486 4.9172 -2.1536 C 0 0 0 0 0 0 -5.0967 -4.4117 2.9855 H 0 0 0 0 0 0 -3.3482 -2.6817 2.7574 H 0 0 0 0 0 0 -6.2165 0.3245 4.0153 H 0 0 0 0 0 0 -7.3938 -3.7848 3.7137 H 0 0 0 0 0 0 -2.6517 -0.4960 3.1062 H 0 0 0 0 0 0 -1.6790 0.6041 1.3111 H 0 0 0 0 0 0 1.2036 3.6007 2.3891 H 0 0 0 0 0 0 -0.3323 4.4434 4.1780 H 0 0 0 0 0 0 0.2949 0.8897 -1.6329 H 0 0 0 0 0 0 -0.7655 3.4580 -0.6279 H 0 0 0 0 0 0 0.4169 3.2636 -1.9042 H 0 0 0 0 0 0 -1.2848 2.0168 -3.2872 H 0 0 0 0 0 0 -2.4745 2.2089 -2.0240 H 0 0 0 0 0 0 -1.1126 3.7095 -4.9384 H 0 0 0 0 0 0 -1.2580 6.3177 -5.0478 H 0 0 0 0 0 0 -2.4692 5.4767 -5.9935 H 0 0 0 0 0 0 -3.3627 7.4083 -4.5389 H 0 0 0 0 0 0 -4.2041 5.8862 -4.3786 H 0 0 0 0 0 0 -2.0334 6.8934 -2.4864 H 0 0 0 0 0 0 -3.7445 6.8925 -2.1379 H 0 0 0 0 0 0 -3.8421 4.4760 -2.0631 H 0 0 0 0 0 0 -2.4268 4.9389 -1.1493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03023827 > 4.60282 > 8.3211e-05 > 1 > 21_R_18_22_38 > 21_R_18_22_38 > ZINC03023827-3042 $$$$ ZINC03024179 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8785 7.9615 -0.3666 C 0 0 0 0 0 0 -3.8073 7.0474 -0.3975 C 0 0 0 0 0 0 -4.0162 5.6866 -0.0827 C 0 0 0 0 0 0 -5.3244 5.2496 0.2449 C 0 0 0 0 0 0 -6.3945 6.1646 0.2735 C 0 0 0 0 0 0 -6.1719 7.5201 -0.0294 C 0 0 0 0 0 0 -7.6413 5.7411 0.5860 F 0 0 0 0 0 0 -2.8883 4.8221 -0.1534 N 0 0 0 0 0 0 -2.7044 3.6168 0.4168 C 0 0 0 0 0 0 -3.5329 3.0413 1.1165 O 0 0 0 0 0 0 -1.3694 2.9913 0.1296 C 0 0 0 0 0 0 -0.1942 3.7783 0.1856 C 0 0 0 0 0 0 1.0626 3.1918 -0.0566 C 0 0 0 0 0 0 1.1717 1.8184 -0.3399 C 0 0 0 0 0 0 0.0067 1.0285 -0.3907 C 0 0 0 0 0 0 -1.2580 1.6077 -0.1598 C 0 0 0 0 0 0 -2.3545 0.8193 -0.2474 F 0 0 0 0 0 0 2.5362 4.2090 -0.0362 S 0 0 0 0 0 0 2.1693 5.5735 0.3693 O 0 0 0 0 0 0 3.5941 3.4606 0.6542 O 0 0 0 0 0 0 2.9818 4.2656 -1.6941 N 0 0 2 0 0 0 2.1832 5.0132 -2.6678 C 0 0 0 0 0 0 1.0830 4.1303 -3.2920 C 0 0 0 0 0 0 1.2268 4.2876 -4.8067 C 0 0 0 0 0 0 2.7070 4.5927 -5.0173 C 0 0 0 0 0 0 3.0735 5.4831 -3.8305 C 0 0 0 0 0 0 -4.7096 9.0025 -0.6010 H 0 0 0 0 0 0 -2.8221 7.4081 -0.6571 H 0 0 0 0 0 0 -5.5396 4.2161 0.4713 H 0 0 0 0 0 0 -6.9979 8.2157 -0.0044 H 0 0 0 0 0 0 -2.0942 5.1794 -0.6571 H 0 0 0 0 0 0 -0.2390 4.8304 0.4280 H 0 0 0 0 0 0 2.1449 1.3822 -0.5120 H 0 0 0 0 0 0 0.0754 -0.0276 -0.6081 H 0 0 0 0 0 0 3.3734 3.3857 -2.0228 H 0 0 0 0 0 0 1.7496 5.8869 -2.1769 H 0 0 0 0 0 0 1.2259 3.0802 -3.0341 H 0 0 0 0 0 0 0.0859 4.4122 -2.9515 H 0 0 0 0 0 0 0.6269 5.1324 -5.1490 H 0 0 0 0 0 0 0.8971 3.4042 -5.3550 H 0 0 0 0 0 0 2.9071 5.0701 -5.9774 H 0 0 0 0 0 0 3.2859 3.6687 -4.9784 H 0 0 0 0 0 0 2.8300 6.5191 -4.0719 H 0 0 0 0 0 0 4.1406 5.4562 -3.6029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03024179 > 13.5791 > 9.97689e-05 > 1 > 21_S_18_22_35 > 21_S_18_22_35 > ZINC03024179-3043 $$$$ ZINC03024188 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.3400 -3.3845 3.2063 C 0 0 0 0 0 0 -4.3498 -2.3908 3.0811 C 0 0 0 0 0 0 -4.6541 -1.0359 3.3395 C 0 0 0 0 0 0 -5.9698 -0.6933 3.7425 C 0 0 0 0 0 0 -6.9585 -1.6884 3.8678 C 0 0 0 0 0 0 -6.6452 -3.0327 3.5981 C 0 0 0 0 0 0 -8.2125 -1.3542 4.2522 F 0 0 0 0 0 0 -3.5921 -0.0982 3.1995 N 0 0 0 0 0 0 -3.6341 1.2457 3.1431 C 0 0 0 0 0 0 -4.6545 1.9247 3.2129 O 0 0 0 0 0 0 -2.2933 1.8931 2.9660 C 0 0 0 0 0 0 -1.4159 1.4246 1.9606 C 0 0 0 0 0 0 -0.1666 2.0424 1.7693 C 0 0 0 0 0 0 0.2230 3.1372 2.5625 C 0 0 0 0 0 0 -0.6497 3.6115 3.5619 C 0 0 0 0 0 0 -1.9029 2.9970 3.7642 C 0 0 0 0 0 0 -2.7058 3.4678 4.7468 F 0 0 0 0 0 0 0.9054 1.4406 0.4680 S 0 0 0 0 0 0 1.1925 0.0223 0.7176 O 0 0 0 0 0 0 1.9844 2.4132 0.2488 O 0 0 0 0 0 0 -0.1088 1.4956 -0.9105 N 0 0 1 0 0 0 -0.4644 2.8106 -1.4465 C 0 0 0 0 0 0 -1.5925 2.6792 -2.4809 C 0 0 0 0 0 0 -2.0070 4.0177 -3.0681 C 0 0 0 0 0 0 -1.6896 4.3705 -4.3291 C 0 0 0 0 0 0 -2.1117 5.6748 -4.9823 C 0 0 0 0 0 0 -3.2317 6.3836 -4.2027 C 0 0 0 0 0 0 -2.9538 6.3612 -2.6949 C 0 0 0 0 0 0 -2.8422 4.9201 -2.1655 C 0 0 0 0 0 0 -5.0995 -4.4179 3.0026 H 0 0 0 0 0 0 -3.3542 -2.6836 2.7790 H 0 0 0 0 0 0 -6.2529 0.3227 3.9711 H 0 0 0 0 0 0 -7.4094 -3.7898 3.6969 H 0 0 0 0 0 0 -2.6706 -0.4930 3.1055 H 0 0 0 0 0 0 -1.6916 0.6052 1.3120 H 0 0 0 0 0 0 1.1826 3.6065 2.3990 H 0 0 0 0 0 0 -0.3625 4.4500 4.1796 H 0 0 0 0 0 0 0.2959 0.8913 -1.6240 H 0 0 0 0 0 0 -0.7692 3.4606 -0.6262 H 0 0 0 0 0 0 0.4208 3.2654 -1.8953 H 0 0 0 0 0 0 -1.2730 2.0183 -3.2879 H 0 0 0 0 0 0 -2.4701 2.2116 -2.0320 H 0 0 0 0 0 0 -1.0902 3.7098 -4.9391 H 0 0 0 0 0 0 -1.2337 6.3180 -5.0510 H 0 0 0 0 0 0 -2.4397 5.4770 -6.0034 H 0 0 0 0 0 0 -3.3408 7.4100 -4.5553 H 0 0 0 0 0 0 -4.1840 5.8884 -4.3990 H 0 0 0 0 0 0 -2.0240 6.8957 -2.4946 H 0 0 0 0 0 0 -3.7371 6.8959 -2.1563 H 0 0 0 0 0 0 -3.8363 4.4795 -2.0805 H 0 0 0 0 0 0 -2.4263 4.9422 -1.1586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03024188 > 4.85752 > 9.38956e-05 > 1 > 21_R_18_22_38 > 21_R_18_22_38 > ZINC03024188-3044 $$$$ ZINC03024419 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7084 3.4452 -0.0068 C 0 0 0 0 0 0 -3.6939 2.5582 0.4654 C 0 0 0 0 0 0 -3.3268 1.2705 0.8994 C 0 0 0 0 0 0 -1.9784 0.8674 0.8580 C 0 0 0 0 0 0 -0.9834 1.7482 0.3752 C 0 0 0 0 0 0 -1.3582 3.0464 -0.0500 C 0 0 0 0 0 0 0.3551 1.2708 0.3783 N 0 0 0 0 0 0 1.4355 1.7253 -0.2787 C 0 0 0 0 0 0 1.4537 2.7261 -0.9896 O 0 0 0 0 0 0 2.6745 0.9050 -0.0601 C 0 0 0 0 0 0 2.5905 -0.5075 -0.0598 C 0 0 0 0 0 0 3.7439 -1.2869 0.1472 C 0 0 0 0 0 0 4.9990 -0.6779 0.3263 C 0 0 0 0 0 0 5.0930 0.7277 0.3078 C 0 0 0 0 0 0 3.9401 1.5183 0.1201 C 0 0 0 0 0 0 4.0695 2.8653 0.1465 F 0 0 0 0 0 0 3.5907 -3.0692 0.2313 S 0 0 0 0 0 0 2.3416 -3.4714 -0.4301 O 0 0 0 0 0 0 4.8822 -3.6645 -0.1355 O 0 0 0 0 0 0 3.3884 -3.3344 1.9158 N 0 0 2 0 0 0 2.2023 -2.8287 2.6108 C 0 0 0 0 0 0 2.6082 -1.6582 3.5324 C 0 0 0 0 0 0 1.4083 -0.8156 3.9929 C 0 0 0 0 0 0 0.6831 -1.3209 5.2532 C 0 0 0 0 0 0 0.5407 -2.8462 5.4045 C 0 0 0 0 0 0 0.2422 -3.6141 4.1064 C 0 0 0 0 0 0 1.5146 -3.9988 3.3323 C 0 0 0 0 0 0 -1.5539 -0.7191 1.4021 Cl 0 0 0 0 0 0 -2.9858 4.4365 -0.3365 H 0 0 0 0 0 0 -4.7294 2.8660 0.4970 H 0 0 0 0 0 0 -4.0805 0.5886 1.2651 H 0 0 0 0 0 0 -0.6292 3.7583 -0.4077 H 0 0 0 0 0 0 0.4878 0.4128 0.8895 H 0 0 0 0 0 0 1.6473 -1.0117 -0.2170 H 0 0 0 0 0 0 5.8768 -1.2897 0.4772 H 0 0 0 0 0 0 6.0504 1.2091 0.4453 H 0 0 0 0 0 0 4.2662 -3.2435 2.4228 H 0 0 0 0 0 0 1.5039 -2.4604 1.8574 H 0 0 0 0 0 0 3.1829 -2.0110 4.3901 H 0 0 0 0 0 0 3.2752 -0.9930 2.9832 H 0 0 0 0 0 0 0.6942 -0.7252 3.1754 H 0 0 0 0 0 0 1.7444 0.2036 4.1885 H 0 0 0 0 0 0 -0.3087 -0.8667 5.2773 H 0 0 0 0 0 0 1.1953 -0.9403 6.1381 H 0 0 0 0 0 0 -0.2602 -3.0374 6.1203 H 0 0 0 0 0 0 1.4387 -3.2550 5.8699 H 0 0 0 0 0 0 -0.4546 -3.0634 3.4728 H 0 0 0 0 0 0 -0.2703 -4.5393 4.3732 H 0 0 0 0 0 0 1.2453 -4.7475 2.5849 H 0 0 0 0 0 0 2.2169 -4.4956 4.0031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03024419 > -0.495975 > 8.57829e-05 > 1 > 20_S_17_21_37 > 20_S_17_21_37 > ZINC03024419-3045 $$$$ ZINC03024420 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.7141 -1.5584 3.0321 C 0 0 0 0 0 0 9.2372 -2.0202 1.8100 C 0 0 0 0 0 0 8.3705 -2.2818 0.7325 C 0 0 0 0 0 0 6.9844 -2.0790 0.8738 C 0 0 0 0 0 0 6.4501 -1.6066 2.0946 C 0 0 0 0 0 0 7.3281 -1.3540 3.1780 C 0 0 0 0 0 0 5.0391 -1.4373 2.1546 N 0 0 0 0 0 0 4.2789 -0.8240 3.0765 C 0 0 0 0 0 0 4.7011 -0.2868 4.0968 O 0 0 0 0 0 0 2.8127 -0.8232 2.7620 C 0 0 0 0 0 0 2.3716 -0.4409 1.4736 C 0 0 0 0 0 0 0.9950 -0.3931 1.1840 C 0 0 0 0 0 0 0.0431 -0.7347 2.1620 C 0 0 0 0 0 0 0.4773 -1.1177 3.4463 C 0 0 0 0 0 0 1.8537 -1.1577 3.7502 C 0 0 0 0 0 0 2.2332 -1.5426 4.9911 F 0 0 0 0 0 0 0.4542 0.1289 -0.4409 S 0 0 0 0 0 0 -0.8506 -0.4900 -0.7084 O 0 0 0 0 0 0 1.5754 -0.0118 -1.3808 O 0 0 0 0 0 0 0.1649 1.8076 -0.2236 N 0 0 2 0 0 0 1.2706 2.7439 -0.0056 C 0 0 0 0 0 0 1.5512 2.9411 1.4992 C 0 0 0 0 0 0 1.4373 4.4450 1.7619 C 0 0 0 0 0 0 0.5171 4.9641 0.6606 C 0 0 0 0 0 0 0.8972 4.1276 -0.5597 C 0 0 0 0 0 0 5.9421 -2.4133 -0.4651 Cl 0 0 0 0 0 0 9.3759 -1.3615 3.8638 H 0 0 0 0 0 0 10.3009 -2.1768 1.7002 H 0 0 0 0 0 0 8.7677 -2.6399 -0.2059 H 0 0 0 0 0 0 6.9671 -1.0096 4.1352 H 0 0 0 0 0 0 4.5435 -1.8049 1.3561 H 0 0 0 0 0 0 3.0760 -0.1554 0.7048 H 0 0 0 0 0 0 -1.0099 -0.7016 1.9214 H 0 0 0 0 0 0 -0.2431 -1.3841 4.2060 H 0 0 0 0 0 0 -0.6738 1.9864 0.3242 H 0 0 0 0 0 0 2.1575 2.3753 -0.5254 H 0 0 0 0 0 0 0.8212 2.4125 2.1139 H 0 0 0 0 0 0 2.5362 2.5668 1.7823 H 0 0 0 0 0 0 2.4199 4.9094 1.6645 H 0 0 0 0 0 0 1.0651 4.6699 2.7622 H 0 0 0 0 0 0 0.6296 6.0350 0.4869 H 0 0 0 0 0 0 -0.5242 4.7773 0.9268 H 0 0 0 0 0 0 1.7727 4.5703 -1.0376 H 0 0 0 0 0 0 0.1075 4.0984 -1.3124 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03024420 > 3.98939 > 6.8014e-05 > 1 > 20_S_17_21_35 > 20_S_17_21_35 > ZINC03024420-3046 $$$$ ZINC03024428 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3774 3.3464 0.2664 C 0 0 0 0 0 0 1.1492 1.8396 0.0636 C 0 0 1 0 0 0 1.6008 1.3403 0.9228 H 0 0 0 0 0 0 -0.3474 1.4716 0.0669 C 0 0 0 0 0 0 -0.5596 -0.0417 -0.0959 C 0 0 0 0 0 0 0.1156 -0.5629 -1.3731 C 0 0 0 0 0 0 1.6129 -0.2116 -1.4025 C 0 0 0 0 0 0 1.8639 1.2964 -1.1951 C 0 0 1 0 0 0 2.9363 1.4441 -1.0536 H 0 0 0 0 0 0 1.4571 2.0529 -2.3843 N 0 0 1 0 0 0 2.6139 2.6840 -3.4810 S 0 0 0 0 0 0 1.8649 3.4423 -4.4915 O 0 0 0 0 0 0 3.6834 3.3098 -2.6903 O 0 0 0 0 0 0 3.2581 1.2055 -4.2573 C 0 0 0 0 0 0 2.5927 0.6506 -5.3658 C 0 0 0 0 0 0 3.0914 -0.5288 -5.9529 C 0 0 0 0 0 0 4.2467 -1.1491 -5.4343 C 0 0 0 0 0 0 4.9219 -0.5853 -4.3233 C 0 0 0 0 0 0 4.4173 0.5995 -3.7377 C 0 0 0 0 0 0 6.1312 -1.2493 -3.7355 C 0 0 0 0 0 0 6.1363 -2.4565 -3.5105 O 0 0 0 0 0 0 7.1520 -0.4126 -3.4865 N 0 0 0 0 0 0 8.4268 -0.6682 -2.9099 C 0 0 0 0 0 0 8.9672 -1.9642 -2.7185 C 0 0 0 0 0 0 10.2448 -2.1243 -2.1474 C 0 0 0 0 0 0 10.9970 -0.9973 -1.7672 C 0 0 0 0 0 0 10.4706 0.2932 -1.9627 C 0 0 0 0 0 0 9.1940 0.4580 -2.5333 C 0 0 0 0 0 0 8.5739 2.0555 -2.7664 Cl 0 0 0 0 0 0 4.7036 -2.2735 -6.0335 F 0 0 0 0 0 0 0.9634 3.6844 1.2163 H 0 0 0 0 0 0 2.4414 3.5853 0.2646 H 0 0 0 0 0 0 0.9104 3.9339 -0.5249 H 0 0 0 0 0 0 -0.8604 2.0034 -0.7356 H 0 0 0 0 0 0 -0.8093 1.8059 0.9966 H 0 0 0 0 0 0 -0.1569 -0.5642 0.7731 H 0 0 0 0 0 0 -1.6267 -0.2660 -0.1211 H 0 0 0 0 0 0 -0.0112 -1.6439 -1.4435 H 0 0 0 0 0 0 -0.3813 -0.1409 -2.2472 H 0 0 0 0 0 0 2.1158 -0.7623 -0.6058 H 0 0 0 0 0 0 2.0629 -0.5621 -2.3313 H 0 0 0 0 0 0 0.6128 1.7226 -2.8449 H 0 0 0 0 0 0 1.7080 1.1320 -5.7573 H 0 0 0 0 0 0 2.5912 -0.9642 -6.8058 H 0 0 0 0 0 0 4.8944 1.0419 -2.8743 H 0 0 0 0 0 0 6.9812 0.5586 -3.7007 H 0 0 0 0 0 0 8.4281 -2.8540 -3.0064 H 0 0 0 0 0 0 10.6478 -3.1170 -2.0041 H 0 0 0 0 0 0 11.9772 -1.1222 -1.3297 H 0 0 0 0 0 0 11.0464 1.1609 -1.6758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03024428 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -9.45186 > 8.81472e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 > ZINC03024428-3047 $$$$ ZINC03024429 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1478 1.1471 0.2831 C 0 0 0 0 0 0 -0.8006 1.4042 1.4667 C 0 0 2 0 0 0 -1.7387 0.8842 1.2637 H 0 0 0 0 0 0 -1.1204 2.9082 1.5791 C 0 0 0 0 0 0 -2.0563 3.2107 2.7595 C 0 0 0 0 0 0 -1.4656 2.6911 4.0778 C 0 0 0 0 0 0 -1.1564 1.1905 3.9877 C 0 0 0 0 0 0 -0.2240 0.8758 2.8020 C 0 0 1 0 0 0 0.7371 1.3621 2.9829 H 0 0 0 0 0 0 -0.0234 -0.5734 2.7249 N 0 0 2 0 0 0 1.5554 -1.2082 2.9361 S 0 0 0 0 0 0 1.4516 -2.6592 2.7362 O 0 0 0 0 0 0 2.4710 -0.3919 2.1268 O 0 0 0 0 0 0 1.8698 -0.8918 4.6691 C 0 0 0 0 0 0 2.9623 -0.0962 5.0601 C 0 0 0 0 0 0 3.1705 0.1667 6.4284 C 0 0 0 0 0 0 2.2903 -0.3582 7.3971 C 0 0 0 0 0 0 1.1910 -1.1611 7.0027 C 0 0 0 0 0 0 0.9868 -1.4218 5.6273 C 0 0 0 0 0 0 0.2213 -1.6965 8.0138 C 0 0 0 0 0 0 -0.2216 -0.9756 8.9042 O 0 0 0 0 0 0 -0.0971 -2.9896 7.8398 N 0 0 0 0 0 0 -0.9994 -3.8134 8.5672 C 0 0 0 0 0 0 -1.5057 -3.4920 9.8511 C 0 0 0 0 0 0 -2.3872 -4.3725 10.5082 C 0 0 0 0 0 0 -2.7669 -5.5817 9.8964 C 0 0 0 0 0 0 -2.2599 -5.9122 8.6257 C 0 0 0 0 0 0 -1.3785 -5.0350 7.9652 C 0 0 0 0 0 0 -0.7672 -5.4682 6.4064 Cl 0 0 0 0 0 0 2.5325 -0.0963 8.7030 F 0 0 0 0 0 0 0.3236 0.0831 0.1251 H 0 0 0 0 0 0 1.1191 1.6158 0.4461 H 0 0 0 0 0 0 -0.2618 1.5466 -0.6449 H 0 0 0 0 0 0 -0.1946 3.4734 1.6980 H 0 0 0 0 0 0 -1.5776 3.2625 0.6543 H 0 0 0 0 0 0 -3.0299 2.7503 2.5849 H 0 0 0 0 0 0 -2.2323 4.2850 2.8288 H 0 0 0 0 0 0 -2.1597 2.8792 4.8979 H 0 0 0 0 0 0 -0.5531 3.2402 4.3144 H 0 0 0 0 0 0 -2.0905 0.6362 3.8835 H 0 0 0 0 0 0 -0.7055 0.8586 4.9234 H 0 0 0 0 0 0 -0.4117 -0.9601 1.8668 H 0 0 0 0 0 0 3.6288 0.3089 4.3123 H 0 0 0 0 0 0 4.0066 0.7743 6.7428 H 0 0 0 0 0 0 0.1444 -2.0057 5.2837 H 0 0 0 0 0 0 0.3225 -3.4370 7.0387 H 0 0 0 0 0 0 -1.2284 -2.5804 10.3588 H 0 0 0 0 0 0 -2.7695 -4.1176 11.4865 H 0 0 0 0 0 0 -3.4429 -6.2561 10.4024 H 0 0 0 0 0 0 -2.5457 -6.8413 8.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03024429 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > -10.3703 > 9.98113e-05 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 10_R_11_8_42 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 10_R_11_8_42 > ZINC03024429-3048 $$$$ ZINC03024431 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.2417 -6.2419 3.1131 C 0 0 0 0 0 0 -0.2886 -6.2823 3.2686 C 0 0 1 0 0 0 -0.5476 -7.1939 3.8107 H 0 0 0 0 0 0 -0.7696 -5.0887 4.1179 C 0 0 0 0 0 0 -2.2971 -5.0776 4.2845 C 0 0 0 0 0 0 -3.0022 -5.0850 2.9208 C 0 0 0 0 0 0 -2.5476 -6.2812 2.0733 C 0 0 0 0 0 0 -1.0178 -6.3024 1.9040 C 0 0 2 0 0 0 -0.7319 -5.4152 1.3374 H 0 0 0 0 0 0 -0.6414 -7.4966 1.1455 N 0 0 1 0 0 0 -0.2160 -7.3839 -0.5127 S 0 0 0 0 0 0 -1.1850 -6.4845 -1.1544 O 0 0 0 0 0 0 -0.0105 -8.7583 -0.9878 O 0 0 0 0 0 0 1.3773 -6.5683 -0.4447 C 0 0 0 0 0 0 2.5503 -7.3309 -0.2969 C 0 0 0 0 0 0 3.7946 -6.6760 -0.2096 C 0 0 0 0 0 0 3.8653 -5.2686 -0.2634 C 0 0 0 0 0 0 2.6839 -4.4997 -0.4122 C 0 0 0 0 0 0 1.4391 -5.1644 -0.5173 C 0 0 0 0 0 0 2.7354 -3.0014 -0.4849 C 0 0 0 0 0 0 3.5954 -2.4267 -1.1460 O 0 0 0 0 0 0 1.7838 -2.3914 0.2407 N 0 0 0 0 0 0 1.4802 -1.0116 0.3947 C 0 0 0 0 0 0 2.3018 0.0435 -0.0733 C 0 0 0 0 0 0 1.9203 1.3839 0.1320 C 0 0 0 0 0 0 0.7221 1.6844 0.8064 C 0 0 0 0 0 0 -0.0956 0.6409 1.2792 C 0 0 0 0 0 0 0.2816 -0.7003 1.0766 C 0 0 0 0 0 0 -0.7388 -1.9655 1.6703 Cl 0 0 0 0 0 0 5.0760 -4.6764 -0.1398 F 0 0 0 0 0 0 1.5622 -5.3621 2.5549 H 0 0 0 0 0 0 1.7315 -6.2094 4.0868 H 0 0 0 0 0 0 1.6209 -7.1229 2.5962 H 0 0 0 0 0 0 -0.4514 -4.1535 3.6560 H 0 0 0 0 0 0 -0.2999 -5.1173 5.1020 H 0 0 0 0 0 0 -2.6027 -4.1999 4.8554 H 0 0 0 0 0 0 -2.6106 -5.9467 4.8649 H 0 0 0 0 0 0 -2.7890 -4.1569 2.3888 H 0 0 0 0 0 0 -4.0835 -5.1182 3.0591 H 0 0 0 0 0 0 -3.0299 -6.2419 1.0950 H 0 0 0 0 0 0 -2.8838 -7.2067 2.5430 H 0 0 0 0 0 0 -0.0691 -8.1724 1.6463 H 0 0 0 0 0 0 2.4886 -8.4088 -0.2525 H 0 0 0 0 0 0 4.7028 -7.2497 -0.0947 H 0 0 0 0 0 0 0.5206 -4.6117 -0.6572 H 0 0 0 0 0 0 1.1486 -3.0075 0.7229 H 0 0 0 0 0 0 3.2315 -0.1437 -0.5889 H 0 0 0 0 0 0 2.5523 2.1826 -0.2300 H 0 0 0 0 0 0 0.4316 2.7137 0.9619 H 0 0 0 0 0 0 -1.0150 0.8682 1.7987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03024431 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > -11.2414 > 0.000109492 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 > ZINC03024431-3049 $$$$ ZINC03024432 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9479 -1.6898 3.8694 C 0 0 0 0 0 0 2.9972 -2.8379 4.2467 C 0 0 2 0 0 0 2.2892 -2.4273 4.9691 H 0 0 0 0 0 0 3.7311 -3.9957 4.9507 C 0 0 0 0 0 0 2.7597 -5.1117 5.3661 C 0 0 0 0 0 0 1.9690 -5.6378 4.1589 C 0 0 0 0 0 0 1.2260 -4.5033 3.4321 C 0 0 0 0 0 0 2.1650 -3.3435 3.0457 C 0 0 2 0 0 0 1.5437 -2.5160 2.6989 H 0 0 0 0 0 0 3.0397 -3.7501 1.9404 N 0 0 2 0 0 0 2.6304 -3.3177 0.3358 S 0 0 0 0 0 0 1.1783 -3.4952 0.1920 O 0 0 0 0 0 0 3.5742 -4.0179 -0.5449 O 0 0 0 0 0 0 2.9975 -1.5655 0.3111 C 0 0 0 0 0 0 4.3348 -1.1426 0.2080 C 0 0 0 0 0 0 4.6291 0.2348 0.2197 C 0 0 0 0 0 0 3.5918 1.1828 0.3344 C 0 0 0 0 0 0 2.2433 0.7576 0.4309 C 0 0 0 0 0 0 1.9536 -0.6273 0.4202 C 0 0 0 0 0 0 1.1298 1.7498 0.5880 C 0 0 0 0 0 0 1.2183 2.6713 1.3949 O 0 0 0 0 0 0 0.0743 1.5222 -0.2110 N 0 0 0 0 0 0 -1.1612 2.2183 -0.3195 C 0 0 0 0 0 0 -1.4093 3.4912 0.2520 C 0 0 0 0 0 0 -2.6623 4.1129 0.0859 C 0 0 0 0 0 0 -3.6763 3.4764 -0.6538 C 0 0 0 0 0 0 -3.4342 2.2163 -1.2319 C 0 0 0 0 0 0 -2.1832 1.5911 -1.0685 C 0 0 0 0 0 0 -1.9118 0.0447 -1.7938 Cl 0 0 0 0 0 0 3.9115 2.4982 0.3262 F 0 0 0 0 0 0 3.4078 -0.8713 3.3929 H 0 0 0 0 0 0 4.4431 -1.2854 4.7524 H 0 0 0 0 0 0 4.7251 -2.0218 3.1808 H 0 0 0 0 0 0 4.2544 -3.6229 5.8320 H 0 0 0 0 0 0 4.4981 -4.4036 4.2908 H 0 0 0 0 0 0 2.0693 -4.7353 6.1223 H 0 0 0 0 0 0 3.3109 -5.9287 5.8336 H 0 0 0 0 0 0 1.2558 -6.3959 4.4846 H 0 0 0 0 0 0 2.6476 -6.1378 3.4670 H 0 0 0 0 0 0 0.4440 -4.1190 4.0886 H 0 0 0 0 0 0 0.7098 -4.8901 2.5518 H 0 0 0 0 0 0 3.2754 -4.7393 1.9773 H 0 0 0 0 0 0 5.1217 -1.8789 0.1283 H 0 0 0 0 0 0 5.6526 0.5715 0.1421 H 0 0 0 0 0 0 0.9381 -0.9842 0.5191 H 0 0 0 0 0 0 0.1440 0.7065 -0.8007 H 0 0 0 0 0 0 -0.6555 4.0182 0.8172 H 0 0 0 0 0 0 -2.8423 5.0831 0.5270 H 0 0 0 0 0 0 -4.6367 3.9553 -0.7805 H 0 0 0 0 0 0 -4.2086 1.7262 -1.8035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03024432 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > -10.0013 > 8.7152e-05 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_R_11_8_42 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_R_11_8_42 > ZINC03024432-3050 $$$$ ZINC03024434 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.6986 9.7238 -4.6428 C 0 0 0 0 0 0 3.2910 8.5575 -3.8306 C 0 0 1 0 0 0 2.4931 8.1631 -3.1986 H 0 0 0 0 0 0 3.7225 7.4292 -4.7890 C 0 0 0 0 0 0 4.2900 6.2216 -4.0338 C 0 0 0 0 0 0 5.4667 6.6426 -3.1496 C 0 0 0 0 0 0 5.0600 7.7612 -2.1745 C 0 0 2 0 0 0 4.2952 7.3702 -1.5013 H 0 0 0 0 0 0 4.4654 8.9908 -2.9078 C 0 0 2 0 0 0 5.2445 9.4210 -3.5398 H 0 0 0 0 0 0 4.0258 10.0684 -1.8945 C 0 0 0 0 0 0 6.2395 8.1453 -1.3926 N 0 0 2 0 0 0 6.2623 7.8492 0.2962 S 0 0 0 0 0 0 4.9778 8.3189 0.8343 O 0 0 0 0 0 0 7.5371 8.3755 0.8005 O 0 0 0 0 0 0 6.2906 6.0601 0.3649 C 0 0 0 0 0 0 7.5151 5.3738 0.2793 C 0 0 0 0 0 0 7.5205 3.9648 0.2935 C 0 0 0 0 0 0 6.3092 3.2474 0.3808 C 0 0 0 0 0 0 5.0744 3.9391 0.4608 C 0 0 0 0 0 0 5.0782 5.3539 0.4691 C 0 0 0 0 0 0 3.7714 3.2004 0.5574 C 0 0 0 0 0 0 3.6497 2.2137 1.2777 O 0 0 0 0 0 0 2.8008 3.7146 -0.2157 N 0 0 0 0 0 0 1.4377 3.3388 -0.3528 C 0 0 0 0 0 0 0.9042 2.1081 0.1023 C 0 0 0 0 0 0 -0.4603 1.8137 -0.0864 C 0 0 0 0 0 0 -1.3016 2.7384 -0.7331 C 0 0 0 0 0 0 -0.7756 3.9595 -1.1954 C 0 0 0 0 0 0 0.5876 4.2583 -1.0091 C 0 0 0 0 0 0 1.2110 5.7648 -1.5895 Cl 0 0 0 0 0 0 6.3542 1.8949 0.3536 F 0 0 0 0 0 0 3.4642 10.2288 -5.2326 H 0 0 0 0 0 0 1.9307 9.3711 -5.3320 H 0 0 0 0 0 0 2.2225 10.4661 -4.0029 H 0 0 0 0 0 0 2.8730 7.1067 -5.3928 H 0 0 0 0 0 0 4.4701 7.8045 -5.4897 H 0 0 0 0 0 0 3.5100 5.7666 -3.4233 H 0 0 0 0 0 0 4.6122 5.4577 -4.7425 H 0 0 0 0 0 0 6.2895 6.9819 -3.7811 H 0 0 0 0 0 0 5.8392 5.7766 -2.6013 H 0 0 0 0 0 0 4.8380 10.3645 -1.2311 H 0 0 0 0 0 0 3.6908 10.9798 -2.3873 H 0 0 0 0 0 0 3.2112 9.7087 -1.2648 H 0 0 0 0 0 0 6.5082 9.1137 -1.5564 H 0 0 0 0 0 0 8.4366 5.9326 0.1988 H 0 0 0 0 0 0 8.4544 3.4259 0.2267 H 0 0 0 0 0 0 4.1576 5.9139 0.5530 H 0 0 0 0 0 0 3.0555 4.5412 -0.7328 H 0 0 0 0 0 0 1.5198 1.3695 0.5938 H 0 0 0 0 0 0 -0.8597 0.8732 0.2663 H 0 0 0 0 0 0 -2.3482 2.5103 -0.8761 H 0 0 0 0 0 0 -1.4183 4.6700 -1.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03024434 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > -8.93288 > 5.55662e-05 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 12_R_13_7_45 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_R_7_2_11_10 > 12_R_13_7_45 > ZINC03024434-3051 $$$$ ZINC03024436 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.7114 2.4186 -1.3982 C 0 0 0 0 0 0 -5.0044 1.5719 -2.4834 C 0 0 0 0 0 0 -4.0254 0.6794 -2.9582 C 0 0 0 0 0 0 -2.7554 0.6342 -2.3520 C 0 0 0 0 0 0 -2.4492 1.4847 -1.2647 C 0 0 0 0 0 0 -3.4422 2.3768 -0.7886 C 0 0 0 0 0 0 -1.1445 1.3683 -0.7101 N 0 0 0 0 0 0 -0.5283 2.1016 0.2319 C 0 0 0 0 0 0 -1.0166 3.0743 0.8000 O 0 0 0 0 0 0 0.8679 1.6469 0.5407 C 0 0 0 0 0 0 1.1322 0.2702 0.7341 C 0 0 0 0 0 0 2.4357 -0.1639 1.0394 C 0 0 0 0 0 0 3.4907 0.7593 1.1556 C 0 0 0 0 0 0 3.2315 2.1323 0.9758 C 0 0 0 0 0 0 1.9287 2.5779 0.6714 C 0 0 0 0 0 0 1.7263 3.9021 0.4774 F 0 0 0 0 0 0 2.7554 -1.9167 1.2254 S 0 0 0 0 0 0 4.1881 -2.1611 1.0094 O 0 0 0 0 0 0 2.0730 -2.3981 2.4324 O 0 0 0 0 0 0 1.9252 -2.6019 -0.1084 N 0 0 1 0 0 0 2.4832 -2.3922 -1.4452 C 0 0 0 0 0 0 1.5268 -2.9397 -2.5154 C 0 0 0 0 0 0 2.0366 -2.7093 -3.9276 C 0 0 0 0 0 0 2.5337 -3.7122 -4.6775 C 0 0 0 0 0 0 3.0204 -3.5486 -6.1067 C 0 0 0 0 0 0 2.5610 -2.2217 -6.7334 C 0 0 0 0 0 0 2.7302 -1.0583 -5.7489 C 0 0 0 0 0 0 1.9129 -1.2874 -4.4650 C 0 0 0 0 0 0 -1.5734 -0.4763 -2.9533 Cl 0 0 0 0 0 0 -5.4613 3.1038 -1.0288 H 0 0 0 0 0 0 -5.9790 1.6060 -2.9493 H 0 0 0 0 0 0 -4.2478 0.0265 -3.7894 H 0 0 0 0 0 0 -3.2624 3.0398 0.0439 H 0 0 0 0 0 0 -0.5850 0.6360 -1.1192 H 0 0 0 0 0 0 0.3451 -0.4672 0.6643 H 0 0 0 0 0 0 4.4880 0.4096 1.3815 H 0 0 0 0 0 0 4.0327 2.8515 1.0645 H 0 0 0 0 0 0 1.7745 -3.5895 0.0925 H 0 0 0 0 0 0 2.6640 -1.3276 -1.5930 H 0 0 0 0 0 0 3.4537 -2.8881 -1.5106 H 0 0 0 0 0 0 1.3782 -4.0091 -2.3588 H 0 0 0 0 0 0 0.5426 -2.4793 -2.4230 H 0 0 0 0 0 0 2.6138 -4.7069 -4.2625 H 0 0 0 0 0 0 4.1095 -3.6067 -6.1010 H 0 0 0 0 0 0 2.6624 -4.3854 -6.7074 H 0 0 0 0 0 0 3.1183 -2.0292 -7.6511 H 0 0 0 0 0 0 1.5113 -2.2976 -7.0215 H 0 0 0 0 0 0 3.7863 -0.9550 -5.4951 H 0 0 0 0 0 0 2.4334 -0.1189 -6.2168 H 0 0 0 0 0 0 0.8573 -1.0966 -4.6620 H 0 0 0 0 0 0 2.2235 -0.5660 -3.7100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03024436 > -4.21758 > 0.00010935 > 1 > 20_R_17_21_38 > 20_R_17_21_38 > ZINC03024436-3052 $$$$ ZINC03024496 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1497 7.7064 6.1241 C 0 0 0 0 0 0 -3.0541 6.5847 5.5976 C 0 0 0 0 0 0 -4.3667 7.1115 5.0308 C 0 0 0 0 0 0 -5.5152 7.0822 5.8503 C 0 0 0 0 0 0 -6.7508 7.5497 5.3675 C 0 0 0 0 0 0 -6.8448 8.0562 4.0595 C 0 0 0 0 0 0 -5.7054 8.0950 3.2348 C 0 0 0 0 0 0 -4.4588 7.6172 3.7076 C 0 0 0 0 0 0 -3.2734 7.6685 2.9254 N 0 0 0 0 0 0 -3.1257 7.7147 1.5897 C 0 0 0 0 0 0 -4.0450 7.7464 0.7756 O 0 0 0 0 0 0 -1.6955 7.7113 1.1375 C 0 0 0 0 0 0 -0.7863 6.7855 1.7005 C 0 0 0 0 0 0 0.5534 6.7615 1.2739 C 0 0 0 0 0 0 1.0062 7.6434 0.2754 C 0 0 0 0 0 0 0.1024 8.5613 -0.2958 C 0 0 0 0 0 0 -1.2422 8.5976 0.1289 C 0 0 0 0 0 0 -2.0737 9.5086 -0.4284 F 0 0 0 0 0 0 1.6660 5.5685 2.0086 S 0 0 0 0 0 0 1.5757 5.6866 3.4698 O 0 0 0 0 0 0 2.9598 5.6322 1.3151 O 0 0 0 0 0 0 0.9348 4.0808 1.5922 N 0 0 1 0 0 0 0.9281 3.6589 0.1963 C 0 0 0 0 0 0 0.8518 2.1516 0.0914 C 0 0 0 0 0 0 -0.4012 1.5081 0.0319 C 0 0 0 0 0 0 -0.4715 0.1037 -0.0467 C 0 0 0 0 0 0 0.7108 -0.6646 -0.0589 C 0 0 0 0 0 0 1.9637 -0.0212 0.0071 C 0 0 0 0 0 0 2.0339 1.3832 0.0857 C 0 0 0 0 0 0 0.6352 -2.1748 -0.1466 C 0 0 0 0 0 0 -1.8874 8.4177 5.3411 H 0 0 0 0 0 0 -2.6431 8.2617 6.9226 H 0 0 0 0 0 0 -1.2219 7.3002 6.5282 H 0 0 0 0 0 0 -3.2699 5.8872 6.4081 H 0 0 0 0 0 0 -2.5322 5.9950 4.8433 H 0 0 0 0 0 0 -5.4543 6.6989 6.8587 H 0 0 0 0 0 0 -7.6257 7.5228 6.0011 H 0 0 0 0 0 0 -7.7905 8.4219 3.6867 H 0 0 0 0 0 0 -5.8107 8.5083 2.2426 H 0 0 0 0 0 0 -2.4165 7.6107 3.4493 H 0 0 0 0 0 0 -1.1008 6.0755 2.4523 H 0 0 0 0 0 0 2.0377 7.6126 -0.0453 H 0 0 0 0 0 0 0.4364 9.2466 -1.0614 H 0 0 0 0 0 0 1.2477 3.3358 2.2125 H 0 0 0 0 0 0 1.8365 4.0019 -0.3021 H 0 0 0 0 0 0 0.0892 4.1236 -0.3233 H 0 0 0 0 0 0 -1.3124 2.0887 0.0487 H 0 0 0 0 0 0 -1.4365 -0.3802 -0.0961 H 0 0 0 0 0 0 2.8754 -0.6013 -0.0013 H 0 0 0 0 0 0 2.9986 1.8677 0.1418 H 0 0 0 0 0 0 0.6416 -2.4914 -1.1898 H 0 0 0 0 0 0 1.4836 -2.6375 0.3585 H 0 0 0 0 0 0 -0.2771 -2.5472 0.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03024496 > -11.7529 > 9.0181e-05 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03024496-3053 $$$$ ZINC03024523 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.4031 -0.9330 0.8586 C 0 0 0 0 0 0 2.2094 -0.0145 0.6684 C 0 0 0 0 0 0 2.3241 1.3482 1.0099 C 0 0 0 0 0 0 1.2343 2.2227 0.8448 C 0 0 0 0 0 0 0.0046 1.7412 0.3374 C 0 0 0 0 0 0 -0.1030 0.3782 -0.0122 C 0 0 0 0 0 0 0.9868 -0.5026 0.1518 C 0 0 0 0 0 0 0.8292 -1.9639 -0.2301 C 0 0 0 0 0 0 -1.1426 2.5544 0.1265 N 0 0 0 0 0 0 -1.4137 3.7945 0.5728 C 0 0 0 0 0 0 -0.6700 4.4782 1.2712 O 0 0 0 0 0 0 -2.7590 4.3116 0.1589 C 0 0 0 0 0 0 -3.9066 3.5056 0.3429 C 0 0 0 0 0 0 -5.1767 3.9928 -0.0155 C 0 0 0 0 0 0 -5.3261 5.2851 -0.5518 C 0 0 0 0 0 0 -4.1866 6.0940 -0.7321 C 0 0 0 0 0 0 -2.9085 5.6147 -0.3773 C 0 0 0 0 0 0 -1.8359 6.4144 -0.5820 F 0 0 0 0 0 0 -6.6073 2.9524 0.2554 S 0 0 0 0 0 0 -7.8230 3.7398 0.0086 O 0 0 0 0 0 0 -6.3825 1.6647 -0.4134 O 0 0 0 0 0 0 -6.5302 2.6495 1.9364 N 0 0 1 0 0 0 -6.7933 3.7412 2.8666 C 0 0 0 0 0 0 -7.2334 3.2088 4.2138 C 0 0 0 0 0 0 -8.6053 3.0330 4.4927 C 0 0 0 0 0 0 -9.0117 2.5212 5.7412 C 0 0 0 0 0 0 -8.0500 2.1789 6.7104 C 0 0 0 0 0 0 -6.6804 2.3454 6.4312 C 0 0 0 0 0 0 -6.2712 2.8569 5.1835 C 0 0 0 0 0 0 -8.4418 1.6868 7.9085 F 0 0 0 0 0 0 3.7060 -1.3682 -0.0938 H 0 0 0 0 0 0 4.2589 -0.3947 1.2667 H 0 0 0 0 0 0 3.1576 -1.7407 1.5483 H 0 0 0 0 0 0 3.2532 1.7373 1.4007 H 0 0 0 0 0 0 1.3747 3.2598 1.1091 H 0 0 0 0 0 0 -1.0328 -0.0040 -0.4075 H 0 0 0 0 0 0 1.5450 -2.2346 -1.0065 H 0 0 0 0 0 0 0.9976 -2.6047 0.6357 H 0 0 0 0 0 0 -0.1707 -2.1735 -0.6106 H 0 0 0 0 0 0 -1.8746 2.1328 -0.4203 H 0 0 0 0 0 0 -3.8338 2.5173 0.7747 H 0 0 0 0 0 0 -6.3079 5.6483 -0.8202 H 0 0 0 0 0 0 -4.2860 7.0874 -1.1452 H 0 0 0 0 0 0 -7.0444 1.8034 2.1755 H 0 0 0 0 0 0 -5.8987 4.3567 2.9717 H 0 0 0 0 0 0 -7.5756 4.3895 2.4674 H 0 0 0 0 0 0 -9.3502 3.2884 3.7522 H 0 0 0 0 0 0 -10.0609 2.3876 5.9600 H 0 0 0 0 0 0 -5.9470 2.0768 7.1772 H 0 0 0 0 0 0 -5.2177 2.9753 4.9737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03024523 > -11.7017 > 9.34132e-05 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03024523-3054 $$$$ ZINC03025283 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.6215 5.3704 4.2519 C 0 0 0 0 0 0 2.7646 6.2185 5.3674 C 0 0 0 0 0 0 2.0418 5.9628 6.5566 C 0 0 0 0 0 0 1.1958 4.8341 6.6176 C 0 0 0 0 0 0 1.0521 3.9855 5.5023 C 0 0 0 0 0 0 1.7673 4.2512 4.3175 C 0 0 0 0 0 0 1.6129 3.3566 3.1069 C 0 0 0 0 0 0 0.8001 4.0061 2.0839 N 0 0 2 0 0 0 1.4492 4.1742 0.5102 S 0 0 0 0 0 0 2.8301 4.6547 0.6617 O 0 0 0 0 0 0 0.4639 4.9328 -0.2705 O 0 0 0 0 0 0 1.4815 2.4851 -0.0852 C 0 0 0 0 0 0 0.2861 1.7403 -0.1043 C 0 0 0 0 0 0 0.3049 0.4034 -0.5522 C 0 0 0 0 0 0 1.5162 -0.1809 -0.9741 C 0 0 0 0 0 0 2.7103 0.5675 -0.9493 C 0 0 0 0 0 0 2.6961 1.9050 -0.5022 C 0 0 0 0 0 0 1.5331 -1.4639 -1.4012 F 0 0 0 0 0 0 2.1910 6.8466 7.7615 C 0 0 0 0 0 0 2.0830 6.3953 8.8997 O 0 0 0 0 0 0 2.3744 8.1470 7.4975 N 0 0 0 0 0 0 2.5201 9.2032 8.4935 C 0 0 0 0 0 0 1.1347 9.8039 8.8184 C 0 0 0 0 0 0 1.1383 10.6840 10.0793 C 0 0 0 0 0 0 1.4973 12.1637 9.8563 C 0 0 0 0 0 0 2.6422 12.4506 8.8692 C 0 0 0 0 0 0 3.7959 11.4344 8.8876 C 0 0 0 0 0 0 3.5426 10.2282 7.9667 C 0 0 0 0 0 0 3.1737 5.5758 3.3443 H 0 0 0 0 0 0 3.4426 7.0571 5.3030 H 0 0 0 0 0 0 0.6522 4.6212 7.5281 H 0 0 0 0 0 0 0.3923 3.1319 5.5647 H 0 0 0 0 0 0 1.1468 2.4113 3.3870 H 0 0 0 0 0 0 2.6022 3.1123 2.7158 H 0 0 0 0 0 0 0.4887 4.9211 2.4052 H 0 0 0 0 0 0 -0.6338 2.2039 0.2222 H 0 0 0 0 0 0 -0.6059 -0.1768 -0.5747 H 0 0 0 0 0 0 3.6341 0.1117 -1.2744 H 0 0 0 0 0 0 3.6063 2.4868 -0.4792 H 0 0 0 0 0 0 2.3859 8.4114 6.5262 H 0 0 0 0 0 0 2.9301 8.7622 9.4054 H 0 0 0 0 0 0 0.7267 10.3482 7.9659 H 0 0 0 0 0 0 0.4430 8.9803 9.0042 H 0 0 0 0 0 0 1.8083 10.2500 10.8229 H 0 0 0 0 0 0 0.1488 10.6468 10.5369 H 0 0 0 0 0 0 1.7450 12.5994 10.8254 H 0 0 0 0 0 0 0.6110 12.7015 9.5165 H 0 0 0 0 0 0 3.0377 13.4423 9.0939 H 0 0 0 0 0 0 2.2416 12.5282 7.8576 H 0 0 0 0 0 0 4.0253 11.1148 9.9050 H 0 0 0 0 0 0 4.6929 11.9401 8.5279 H 0 0 0 0 0 0 4.4935 9.7139 7.8181 H 0 0 0 0 0 0 3.2445 10.5853 6.9800 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03025283 > -10.8818 > 0.000115187 > 1 > 8_R_9_7_35 > 8_R_9_7_35 > ZINC03025283-3055 $$$$ ZINC03025347 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 3.1746 11.8681 8.6309 C 0 0 0 0 0 0 2.9916 10.7282 7.6231 C 0 0 0 0 0 0 2.7443 9.3769 8.3083 C 0 0 0 0 0 0 2.5760 8.3209 7.3216 N 0 0 0 0 0 0 2.3723 7.0355 7.6310 C 0 0 0 0 0 0 2.2771 6.6307 8.7875 O 0 0 0 0 0 0 2.1836 6.1115 6.4622 C 0 0 0 0 0 0 1.3222 4.9992 6.5821 C 0 0 0 0 0 0 1.1419 4.1129 5.5020 C 0 0 0 0 0 0 1.8357 4.3239 4.2935 C 0 0 0 0 0 0 2.7049 5.4264 4.1691 C 0 0 0 0 0 0 2.8845 6.3122 5.2496 C 0 0 0 0 0 0 1.6420 3.3883 3.1202 C 0 0 0 0 0 0 0.8165 4.0123 2.0916 N 0 0 2 0 0 0 1.4324 4.1119 0.4989 S 0 0 0 0 0 0 2.8239 4.5744 0.6020 O 0 0 0 0 0 0 0.4419 4.8573 -0.2876 O 0 0 0 0 0 0 1.4245 2.4019 -0.0340 C 0 0 0 0 0 0 0.2173 1.6771 0.0004 C 0 0 0 0 0 0 0.2045 0.3246 -0.3981 C 0 0 0 0 0 0 1.3966 -0.2951 -0.8245 C 0 0 0 0 0 0 2.6031 0.4337 -0.8534 C 0 0 0 0 0 0 2.6199 1.7866 -0.4558 C 0 0 0 0 0 0 1.3782 -2.1198 -1.3580 Br 0 0 0 0 0 0 4.0267 11.6834 9.2861 H 0 0 0 0 0 0 3.3485 12.8157 8.1204 H 0 0 0 0 0 0 2.2902 11.9870 9.2579 H 0 0 0 0 0 0 3.8792 10.6657 6.9918 H 0 0 0 0 0 0 2.1559 10.9672 6.9638 H 0 0 0 0 0 0 1.8522 9.4263 8.9358 H 0 0 0 0 0 0 3.5797 9.1256 8.9649 H 0 0 0 0 0 0 2.5811 8.5660 6.3450 H 0 0 0 0 0 0 0.7950 4.8280 7.5109 H 0 0 0 0 0 0 0.4709 3.2727 5.6095 H 0 0 0 0 0 0 3.2407 5.5899 3.2434 H 0 0 0 0 0 0 3.5735 7.1371 5.1403 H 0 0 0 0 0 0 1.1688 2.4609 3.4447 H 0 0 0 0 0 0 2.6190 3.1151 2.7173 H 0 0 0 0 0 0 0.5260 4.9433 2.3854 H 0 0 0 0 0 0 -0.6874 2.1680 0.3297 H 0 0 0 0 0 0 -0.7170 -0.2391 -0.3785 H 0 0 0 0 0 0 3.5131 -0.0475 -1.1813 H 0 0 0 0 0 0 3.5396 2.3538 -0.4741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03025347 > -22.5145 > 9.62862e-05 > 1 > 14_R_15_13_39 > 14_R_15_13_39 > ZINC03025347-3056 $$$$ ZINC03025353 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8684 5.8448 4.0445 C 0 0 0 0 0 0 1.8161 6.7767 5.0996 C 0 0 0 0 0 0 1.4005 6.3722 6.3902 C 0 0 0 0 0 0 1.0124 5.0306 6.5981 C 0 0 0 0 0 0 1.0633 4.0983 5.5433 C 0 0 0 0 0 0 1.4987 4.5026 4.2653 C 0 0 0 0 0 0 1.5414 3.5170 3.1177 C 0 0 0 0 0 0 0.4836 3.7977 2.1525 N 0 0 2 0 0 0 0.9104 4.0126 0.5101 S 0 0 0 0 0 0 2.0873 4.8929 0.4808 O 0 0 0 0 0 0 -0.3228 4.3711 -0.2012 O 0 0 0 0 0 0 1.4045 2.3643 0.0132 C 0 0 0 0 0 0 0.5023 1.2960 0.1827 C 0 0 0 0 0 0 0.8893 -0.0088 -0.1861 C 0 0 0 0 0 0 2.1745 -0.2381 -0.7178 C 0 0 0 0 0 0 3.0752 0.8340 -0.8820 C 0 0 0 0 0 0 2.6917 2.1404 -0.5143 C 0 0 0 0 0 0 2.6964 -1.9985 -1.2108 Br 0 0 0 0 0 0 1.3233 7.3535 7.5244 C 0 0 0 0 0 0 0.4871 7.2320 8.4171 O 0 0 0 0 0 0 2.2597 8.3103 7.5183 N 0 0 0 0 0 0 2.3963 9.3585 8.5226 C 0 0 0 0 0 0 1.5690 10.6040 8.1407 C 0 0 0 0 0 0 2.5663 11.7529 7.9480 C 0 0 0 0 0 0 3.9156 11.0777 7.7144 C 0 0 0 0 0 0 3.8562 9.8307 8.5942 C 0 0 0 0 0 0 2.1851 6.1627 3.0599 H 0 0 0 0 0 0 2.0839 7.8047 4.9029 H 0 0 0 0 0 0 0.6708 4.7177 7.5755 H 0 0 0 0 0 0 0.7594 3.0768 5.7215 H 0 0 0 0 0 0 1.4285 2.4961 3.4841 H 0 0 0 0 0 0 2.5218 3.5709 2.6411 H 0 0 0 0 0 0 -0.0728 4.5964 2.4536 H 0 0 0 0 0 0 -0.4792 1.4898 0.5915 H 0 0 0 0 0 0 0.2033 -0.8343 -0.0632 H 0 0 0 0 0 0 4.0586 0.6512 -1.2903 H 0 0 0 0 0 0 3.3747 2.9689 -0.6359 H 0 0 0 0 0 0 2.9271 8.2905 6.7651 H 0 0 0 0 0 0 2.0885 8.9740 9.4981 H 0 0 0 0 0 0 1.0040 10.4398 7.2216 H 0 0 0 0 0 0 0.8395 10.8470 8.9148 H 0 0 0 0 0 0 2.6121 12.3519 8.8588 H 0 0 0 0 0 0 2.2844 12.4192 7.1318 H 0 0 0 0 0 0 4.7579 11.7259 7.9591 H 0 0 0 0 0 0 4.0095 10.7895 6.6664 H 0 0 0 0 0 0 4.0912 10.1098 9.6228 H 0 0 0 0 0 0 4.5792 9.0687 8.2993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03025353 > -7.66029 > 8.52368e-05 > 1 > 8_R_9_7_33 > 8_R_9_7_33 > ZINC03025353-3057 $$$$ ZINC03025376 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.7791 -0.1998 1.0734 C 0 0 0 0 0 0 2.3197 0.0851 0.7473 C 0 0 0 0 0 0 1.4809 -0.7907 0.9357 O 0 0 0 0 0 0 2.0602 1.3123 0.2748 N 0 0 0 0 0 0 0.8401 1.9129 -0.1299 C 0 0 0 0 0 0 -0.3920 1.2265 -0.2471 C 0 0 0 0 0 0 -1.5622 1.9144 -0.6343 C 0 0 0 0 0 0 -1.4898 3.2951 -0.9287 C 0 0 0 0 0 0 -0.2644 3.9798 -0.8267 C 0 0 0 0 0 0 0.9012 3.2928 -0.4374 C 0 0 0 0 0 0 2.0670 3.9687 -0.3542 N 0 0 0 0 0 0 3.1394 4.0277 -1.1693 C 0 0 0 0 0 0 3.3040 3.1123 -2.2331 C 0 0 0 0 0 0 4.4359 3.1877 -3.0677 C 0 0 0 0 0 0 5.4107 4.1793 -2.8459 C 0 0 0 0 0 0 5.2512 5.0955 -1.7894 C 0 0 0 0 0 0 4.1189 5.0197 -0.9540 C 0 0 0 0 0 0 6.4441 6.3109 -1.5156 Cl 0 0 0 0 0 0 -2.8547 1.1644 -0.7687 C 0 0 0 0 0 0 -2.8848 -0.0012 -1.1549 O 0 0 0 0 0 0 -3.9465 1.8327 -0.3917 N 0 0 0 0 0 0 -5.2906 1.2840 -0.4163 C 0 0 0 0 0 0 -6.3086 2.2969 0.0033 C 0 0 0 0 0 0 -7.6678 2.2504 0.1438 C 0 0 0 0 0 0 -8.0740 3.5428 0.5781 C 0 0 0 0 0 0 -6.9322 4.2861 0.6714 C 0 0 0 0 0 0 -5.8464 3.5427 0.3241 O 0 0 0 0 0 0 4.1253 0.4532 1.8743 H 0 0 0 0 0 0 3.9003 -1.2331 1.3999 H 0 0 0 0 0 0 4.4054 -0.0449 0.1950 H 0 0 0 0 0 0 2.8328 1.9599 0.2126 H 0 0 0 0 0 0 -0.4673 0.1684 -0.0434 H 0 0 0 0 0 0 -2.3677 3.8344 -1.2540 H 0 0 0 0 0 0 -0.2232 5.0316 -1.0694 H 0 0 0 0 0 0 1.9719 4.7931 0.2222 H 0 0 0 0 0 0 2.5636 2.3477 -2.4237 H 0 0 0 0 0 0 4.5537 2.4854 -3.8800 H 0 0 0 0 0 0 6.2795 4.2400 -3.4855 H 0 0 0 0 0 0 4.0185 5.7305 -0.1473 H 0 0 0 0 0 0 -3.8494 2.7719 -0.0397 H 0 0 0 0 0 0 -5.5184 0.9270 -1.4220 H 0 0 0 0 0 0 -5.3368 0.4171 0.2448 H 0 0 0 0 0 0 -8.2936 1.3895 -0.0430 H 0 0 0 0 0 0 -9.0755 3.8858 0.7955 H 0 0 0 0 0 0 -6.7232 5.3080 0.9551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03025376 > -40.3727 > 0.000107208 > 1 > ZINC03025376-3058 $$$$ ZINC03025417 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9757 9.9814 1.7608 C 0 0 0 0 0 0 -0.4057 9.5259 1.3121 C 0 0 0 0 0 0 -1.3904 10.1862 1.6309 O 0 0 0 0 0 0 -0.4405 8.3968 0.5909 N 0 0 0 0 0 0 -1.5498 7.6797 0.0756 C 0 0 0 0 0 0 -2.8264 8.2492 -0.1415 C 0 0 0 0 0 0 -3.8765 7.4723 -0.6755 C 0 0 0 0 0 0 -3.6332 6.1244 -1.0244 C 0 0 0 0 0 0 -2.3593 5.5584 -0.8286 C 0 0 0 0 0 0 -1.3183 6.3286 -0.2756 C 0 0 0 0 0 0 -0.1019 5.7670 -0.1088 N 0 0 0 0 0 0 0.5518 5.3275 0.9854 C 0 0 0 0 0 0 1.7145 4.5466 0.8195 C 0 0 0 0 0 0 2.4231 4.0784 1.9435 C 0 0 0 0 0 0 1.9726 4.3883 3.2412 C 0 0 0 0 0 0 0.8118 5.1652 3.4143 C 0 0 0 0 0 0 0.1027 5.6323 2.2906 C 0 0 0 0 0 0 0.2606 5.5464 5.0034 Cl 0 0 0 0 0 0 -5.2199 8.0980 -0.9073 C 0 0 0 0 0 0 -5.3301 9.2700 -1.2585 O 0 0 0 0 0 0 -6.2672 7.3094 -0.6549 N 0 0 0 0 0 0 -7.6596 7.7027 -0.7808 C 0 0 0 0 0 0 -8.4951 6.8632 0.1904 C 0 0 1 0 0 0 -8.2153 7.0883 1.2221 H 0 0 0 0 0 0 -10.0066 7.0050 0.0205 C 0 0 0 0 0 0 -10.5499 5.6443 0.4403 C 0 0 0 0 0 0 -9.3028 4.7771 0.6289 C 0 0 0 0 0 0 -8.2737 5.4819 -0.0493 O 0 0 0 0 0 0 1.6152 10.1691 0.8985 H 0 0 0 0 0 0 0.9021 10.9039 2.3376 H 0 0 0 0 0 0 1.4419 9.2230 2.3896 H 0 0 0 0 0 0 0.4259 7.8918 0.4758 H 0 0 0 0 0 0 -3.0209 9.2867 0.0900 H 0 0 0 0 0 0 -4.4164 5.5207 -1.4599 H 0 0 0 0 0 0 -2.1911 4.5269 -1.1015 H 0 0 0 0 0 0 0.1998 5.2957 -0.9498 H 0 0 0 0 0 0 2.0781 4.3015 -0.1680 H 0 0 0 0 0 0 3.3137 3.4818 1.8104 H 0 0 0 0 0 0 2.5144 4.0312 4.1052 H 0 0 0 0 0 0 -0.7880 6.2236 2.4458 H 0 0 0 0 0 0 -6.1001 6.3688 -0.3309 H 0 0 0 0 0 0 -7.7907 8.7653 -0.5668 H 0 0 0 0 0 0 -7.9764 7.5373 -1.8111 H 0 0 0 0 0 0 -10.4119 7.8258 0.6131 H 0 0 0 0 0 0 -10.2589 7.1908 -1.0243 H 0 0 0 0 0 0 -11.1330 5.6986 1.3602 H 0 0 0 0 0 0 -11.1934 5.2361 -0.3399 H 0 0 0 0 0 0 -9.0462 4.6962 1.6865 H 0 0 0 0 0 0 -9.4261 3.7693 0.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03025417 > 23_R_28_22_25_24 > -25.6333 > 6.37946e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03025417-3059 $$$$ ZINC03028152 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.1642 -4.8723 -2.7964 C 0 0 0 0 0 0 4.1154 -4.0343 -2.3352 O 0 0 0 0 0 0 3.3994 -4.4278 -1.2244 C 0 0 0 0 0 0 3.6541 -5.6222 -0.5037 C 0 0 0 0 0 0 2.8790 -5.9568 0.6233 C 0 0 0 0 0 0 1.8425 -5.1048 1.0444 C 0 0 0 0 0 0 1.5849 -3.9181 0.3329 C 0 0 0 0 0 0 2.3567 -3.5748 -0.7980 C 0 0 0 0 0 0 2.1262 -2.4166 -1.5153 O 0 0 0 0 0 0 1.1342 -1.5232 -1.1373 C 0 0 0 0 0 0 1.1535 -0.4942 -1.9252 N 0 0 0 0 0 0 0.2910 0.5486 -1.8641 N 0 0 0 0 0 0 0.4478 1.7002 -2.5311 C 0 0 0 0 0 0 1.4257 1.9441 -3.2373 O 0 0 0 0 0 0 -0.6559 2.7508 -2.3816 C 0 0 0 0 0 0 -1.5778 2.3432 -1.3746 O 0 0 0 0 0 0 -2.7217 3.0851 -1.1977 C 0 0 0 0 0 0 -2.9438 4.3583 -1.7791 C 0 0 0 0 0 0 -4.1478 5.0487 -1.5360 C 0 0 0 0 0 0 -5.1372 4.4783 -0.7138 C 0 0 0 0 0 0 -4.9227 3.2152 -0.1326 C 0 0 0 0 0 0 -3.7189 2.5256 -0.3744 C 0 0 0 0 0 0 -6.6092 5.3265 -0.4181 Cl 0 0 0 0 0 0 0.2901 -1.8628 0.0473 C 0 0 0 0 0 0 0.5257 -3.0014 0.7290 C 0 0 0 0 0 0 -0.7754 -0.9473 0.4482 C 0 0 0 0 0 0 -1.6335 -0.4502 -0.2707 O 0 0 0 0 0 0 -0.7975 -0.7112 1.7564 N 0 0 0 0 0 0 5.9443 -4.9864 -2.0426 H 0 0 0 0 0 0 4.7914 -5.8558 -3.0854 H 0 0 0 0 0 0 5.6216 -4.4220 -3.6774 H 0 0 0 0 0 0 4.4403 -6.3007 -0.7964 H 0 0 0 0 0 0 3.0808 -6.8699 1.1645 H 0 0 0 0 0 0 1.2494 -5.3664 1.9087 H 0 0 0 0 0 0 -0.5483 0.4107 -1.2976 H 0 0 0 0 0 0 -0.1963 3.7036 -2.1160 H 0 0 0 0 0 0 -1.1566 2.8628 -3.3444 H 0 0 0 0 0 0 -2.2057 4.8284 -2.4107 H 0 0 0 0 0 0 -4.3139 6.0190 -1.9802 H 0 0 0 0 0 0 -5.6822 2.7750 0.4961 H 0 0 0 0 0 0 -3.5578 1.5523 0.0668 H 0 0 0 0 0 0 -0.0819 -3.2806 1.5779 H 0 0 0 0 0 0 -0.0925 -1.1072 2.3565 H 0 0 0 0 0 0 -1.5164 -0.1043 2.1181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03028152 > 8.85571 > 0.000158655 > 1 > ZINC03028152-3060 $$$$ ZINC03029294 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8833 6.0092 5.3064 C 0 0 0 0 0 0 0.0307 5.8433 4.1100 C 0 0 0 0 0 0 1.1996 5.0589 4.2167 C 0 0 0 0 0 0 2.0458 4.9008 3.1017 C 0 0 0 0 0 0 1.7192 5.5251 1.8834 C 0 0 0 0 0 0 0.5571 6.3114 1.7700 C 0 0 0 0 0 0 -0.2897 6.4686 2.8854 C 0 0 0 0 0 0 2.7820 5.2800 0.4628 S 0 0 0 0 0 0 4.1641 5.0741 0.9238 O 0 0 0 0 0 0 2.4728 6.2617 -0.5882 O 0 0 0 0 0 0 2.2985 3.7414 -0.1347 N 0 0 0 0 0 0 1.0691 3.2089 -0.2161 C 0 0 0 0 0 0 0.8825 1.8184 -0.0832 C 0 0 0 0 0 0 -0.4397 1.3578 -0.1988 C 0 0 0 0 0 0 -1.4674 2.1873 -0.4204 N 0 0 0 0 0 0 -1.1645 3.4691 -0.5343 C 0 0 0 0 0 0 0.0317 4.0260 -0.4484 N 0 0 0 0 0 0 -2.5375 4.5992 -0.8271 S 0 0 0 0 0 0 2.0210 0.8427 0.1811 C 0 0 0 0 0 0 2.7308 1.1380 1.4901 C 0 0 0 0 0 0 4.0915 1.5066 1.5001 C 0 0 0 0 0 0 4.7275 1.8376 2.7122 C 0 0 0 0 0 0 4.0120 1.7944 3.9347 C 0 0 0 0 0 0 2.6583 1.4056 3.9152 C 0 0 0 0 0 0 2.0178 1.0834 2.7041 C 0 0 0 0 0 0 4.5486 2.1192 5.1605 O 0 0 0 0 0 0 5.8826 2.6052 5.1978 C 0 0 0 0 0 0 -1.3579 6.9909 5.2998 H 0 0 0 0 0 0 -1.6650 5.2494 5.2911 H 0 0 0 0 0 0 -0.3278 5.9119 6.2398 H 0 0 0 0 0 0 1.4533 4.5742 5.1490 H 0 0 0 0 0 0 2.9423 4.3024 3.1715 H 0 0 0 0 0 0 0.3189 6.7733 0.8226 H 0 0 0 0 0 0 -1.1853 7.0665 2.7944 H 0 0 0 0 0 0 3.0027 3.0580 0.0778 H 0 0 0 0 0 0 -0.6782 0.3085 -0.1056 H 0 0 0 0 0 0 -1.7507 5.6552 -1.0447 H 0 0 0 0 0 0 1.6417 -0.1798 0.2143 H 0 0 0 0 0 0 2.7231 0.8815 -0.6533 H 0 0 0 0 0 0 4.6588 1.5518 0.5812 H 0 0 0 0 0 0 5.7663 2.1288 2.6758 H 0 0 0 0 0 0 2.1033 1.3685 4.8413 H 0 0 0 0 0 0 0.9734 0.8066 2.7120 H 0 0 0 0 0 0 6.5907 1.8521 4.8498 H 0 0 0 0 0 0 5.9942 3.5111 4.6001 H 0 0 0 0 0 0 6.1461 2.8545 6.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03029294 > -121.186 > 0.000119298 > 1 > ZINC03029294-3061 $$$$ ZINC03030277 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.9285 4.9858 3.1717 C 0 0 0 0 0 0 1.5127 3.7804 2.3540 C 0 0 0 0 0 0 2.4884 2.9157 1.8130 C 0 0 0 0 0 0 2.0950 1.7960 1.0527 C 0 0 0 0 0 0 0.7252 1.5401 0.8413 C 0 0 0 0 0 0 -0.2507 2.4131 1.3595 C 0 0 0 0 0 0 0.1437 3.5312 2.1211 C 0 0 0 0 0 0 0.2189 0.0632 -0.0456 S 0 0 0 0 0 0 -0.9250 0.4045 -0.9035 O 0 0 0 0 0 0 1.4171 -0.5777 -0.6076 O 0 0 0 0 0 0 -0.3706 -0.9741 1.2177 N 0 0 1 0 0 0 0.5908 -1.5622 2.1656 C 0 0 0 0 0 0 0.7948 -0.6469 3.3934 C 0 0 0 0 0 0 -0.5183 -0.0882 3.9378 C 0 0 0 0 0 0 -1.6580 -0.1621 3.2258 C 0 0 0 0 0 0 -1.6921 -0.7039 1.8110 C 0 0 0 0 0 0 -0.5688 0.5066 5.2622 C 0 0 0 0 0 0 -1.4807 0.3678 6.0732 O 0 0 0 0 0 0 0.4988 1.2726 5.5037 N 0 0 0 0 0 0 0.7078 2.0363 6.7218 C 0 0 0 0 0 0 1.8789 2.9946 6.5828 C 0 0 0 0 0 0 3.0993 2.5601 6.0183 C 0 0 0 0 0 0 4.1756 3.4583 5.8795 C 0 0 0 0 0 0 4.0400 4.7926 6.3067 C 0 0 0 0 0 0 2.8299 5.2275 6.8793 C 0 0 0 0 0 0 1.7523 4.3307 7.0191 C 0 0 0 0 0 0 5.3529 5.8944 6.1221 Cl 0 0 0 0 0 0 1.7413 5.9036 2.6137 H 0 0 0 0 0 0 1.3630 5.0289 4.1028 H 0 0 0 0 0 0 2.9889 4.9519 3.4233 H 0 0 0 0 0 0 3.5399 3.1065 1.9759 H 0 0 0 0 0 0 2.8343 1.1229 0.6428 H 0 0 0 0 0 0 -1.2957 2.2109 1.1773 H 0 0 0 0 0 0 -0.6078 4.1963 2.5228 H 0 0 0 0 0 0 0.2036 -2.5295 2.4888 H 0 0 0 0 0 0 1.5389 -1.7654 1.6653 H 0 0 0 0 0 0 1.4590 0.1784 3.1460 H 0 0 0 0 0 0 1.2953 -1.2151 4.1791 H 0 0 0 0 0 0 -2.5926 0.1998 3.6346 H 0 0 0 0 0 0 -2.2521 -0.0144 1.1790 H 0 0 0 0 0 0 -2.2643 -1.6322 1.8179 H 0 0 0 0 0 0 1.1694 1.3945 4.7620 H 0 0 0 0 0 0 -0.2017 2.5883 6.9683 H 0 0 0 0 0 0 0.8989 1.3530 7.5508 H 0 0 0 0 0 0 3.2207 1.5364 5.6953 H 0 0 0 0 0 0 5.1080 3.1261 5.4467 H 0 0 0 0 0 0 2.7299 6.2513 7.2096 H 0 0 0 0 0 0 0.8274 4.6770 7.4581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03030277 > -19.9555 > 0.00010399 > 1 > 11_S_8_16_12 > 11_S_8_16_12 > ZINC03030277-3062 $$$$ ZINC03031150 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.6553 -0.3130 -0.8773 C 0 0 0 0 0 0 2.2786 0.1936 -0.4989 C 0 0 0 0 0 0 2.0642 1.5671 -0.2783 C 0 0 0 0 0 0 0.7849 2.0305 0.0773 C 0 0 0 0 0 0 -0.2921 1.1291 0.2095 C 0 0 0 0 0 0 -0.0881 -0.2540 -0.0243 C 0 0 0 0 0 0 1.2069 -0.7121 -0.3703 C 0 0 0 0 0 0 -1.1998 -1.1260 0.1386 N 0 0 0 0 0 0 -1.3926 -2.3737 -0.3255 C 0 0 0 0 0 0 -0.5837 -3.0212 -0.9852 O 0 0 0 0 0 0 -2.7352 -2.9474 0.0164 C 0 0 0 0 0 0 -3.9014 -2.1796 -0.2088 C 0 0 0 0 0 0 -5.1678 -2.7152 0.0863 C 0 0 0 0 0 0 -5.2956 -4.0198 0.5977 C 0 0 0 0 0 0 -4.1372 -4.7918 0.8168 C 0 0 0 0 0 0 -2.8621 -4.2631 0.5269 C 0 0 0 0 0 0 -1.7722 -5.0281 0.7691 F 0 0 0 0 0 0 -6.6178 -1.7154 -0.2289 S 0 0 0 0 0 0 -7.8189 -2.5262 0.0137 O 0 0 0 0 0 0 -6.4337 -0.4095 0.4171 O 0 0 0 0 0 0 -6.5184 -1.4444 -1.9139 N 0 0 1 0 0 0 -6.7348 -2.5616 -2.8258 C 0 0 0 0 0 0 -7.1756 -2.0693 -4.1879 C 0 0 0 0 0 0 -8.5490 -1.9411 -4.4848 C 0 0 0 0 0 0 -8.9568 -1.4663 -5.7474 C 0 0 0 0 0 0 -7.9951 -1.1135 -6.7129 C 0 0 0 0 0 0 -6.6243 -1.2324 -6.4158 C 0 0 0 0 0 0 -6.2137 -1.7068 -5.1540 C 0 0 0 0 0 0 -8.3882 -0.6569 -7.9246 F 0 0 0 0 0 0 -1.6603 1.6679 0.5949 C 0 0 0 0 0 0 3.7291 -0.4267 -1.9591 H 0 0 0 0 0 0 4.4331 0.3772 -0.5499 H 0 0 0 0 0 0 3.8502 -1.2820 -0.4167 H 0 0 0 0 0 0 2.8789 2.2702 -0.3775 H 0 0 0 0 0 0 0.6376 3.0871 0.2477 H 0 0 0 0 0 0 1.4038 -1.7611 -0.5338 H 0 0 0 0 0 0 -1.9792 -0.7325 0.6374 H 0 0 0 0 0 0 -3.8450 -1.1828 -0.6230 H 0 0 0 0 0 0 -6.2748 -4.4203 0.8184 H 0 0 0 0 0 0 -4.2196 -5.7942 1.2115 H 0 0 0 0 0 0 -7.0528 -0.6190 -2.1795 H 0 0 0 0 0 0 -5.8196 -3.1495 -2.9087 H 0 0 0 0 0 0 -7.5005 -3.2274 -2.4233 H 0 0 0 0 0 0 -9.2941 -2.2048 -3.7474 H 0 0 0 0 0 0 -10.0070 -1.3692 -5.9800 H 0 0 0 0 0 0 -5.8911 -0.9559 -7.1592 H 0 0 0 0 0 0 -5.1595 -1.7886 -4.9308 H 0 0 0 0 0 0 -1.9772 1.2580 1.5542 H 0 0 0 0 0 0 -1.6476 2.7544 0.6864 H 0 0 0 0 0 0 -2.4021 1.4092 -0.1614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03031150 > -12.761 > 9.78654e-05 > 1 > 21_R_18_22_41 > 21_R_18_22_41 > ZINC03031150-3063 $$$$ ZINC03031204 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9128 5.3539 -0.0182 C 0 0 0 0 0 0 -5.9245 6.3022 -0.2658 C 0 0 0 0 0 0 -5.6426 7.4576 -1.0171 C 0 0 0 0 0 0 -4.3469 7.6640 -1.5245 C 0 0 0 0 0 0 -3.3330 6.7179 -1.2789 C 0 0 0 0 0 0 -3.6029 5.5597 -0.5172 C 0 0 0 0 0 0 -2.5342 4.6421 -0.3290 N 0 0 0 0 0 0 -2.4009 3.6572 0.5789 C 0 0 0 0 0 0 -3.2301 3.3759 1.4394 O 0 0 0 0 0 0 -1.1180 2.8875 0.4604 C 0 0 0 0 0 0 0.1033 3.5793 0.2843 C 0 0 0 0 0 0 1.3094 2.8655 0.1544 C 0 0 0 0 0 0 1.3239 1.4609 0.2330 C 0 0 0 0 0 0 0.1140 0.7676 0.4340 C 0 0 0 0 0 0 -1.1026 1.4726 0.5434 C 0 0 0 0 0 0 -2.2480 0.7676 0.6944 F 0 0 0 0 0 0 2.8264 3.7649 -0.1580 S 0 0 0 0 0 0 2.7003 5.1164 0.4052 O 0 0 0 0 0 0 3.9604 2.8943 0.1777 O 0 0 0 0 0 0 2.8156 3.9196 -1.8700 N 0 0 2 0 0 0 1.8406 4.7800 -2.5445 C 0 0 0 0 0 0 0.7593 3.9136 -3.2265 C 0 0 0 0 0 0 -0.4977 4.7194 -3.5937 C 0 0 0 0 0 0 -0.4603 5.4114 -4.9680 C 0 0 0 0 0 0 0.8876 6.0196 -5.3969 C 0 0 0 0 0 0 1.6935 6.6998 -4.2775 C 0 0 0 0 0 0 2.5916 5.7200 -3.5020 C 0 0 0 0 0 0 -6.8828 8.6161 -1.3211 Cl 0 0 0 0 0 0 -5.1720 4.4737 0.5514 H 0 0 0 0 0 0 -6.9204 6.1408 0.1198 H 0 0 0 0 0 0 -4.1334 8.5514 -2.1022 H 0 0 0 0 0 0 -2.3458 6.9007 -1.6767 H 0 0 0 0 0 0 -1.7420 4.7642 -0.9359 H 0 0 0 0 0 0 0.1332 4.6588 0.2447 H 0 0 0 0 0 0 2.2580 0.9256 0.1392 H 0 0 0 0 0 0 0.1107 -0.3110 0.4963 H 0 0 0 0 0 0 3.0431 3.0455 -2.3396 H 0 0 0 0 0 0 1.3685 5.4044 -1.7845 H 0 0 0 0 0 0 1.1589 3.4009 -4.1029 H 0 0 0 0 0 0 0.4505 3.1231 -2.5428 H 0 0 0 0 0 0 -0.6924 5.4629 -2.8210 H 0 0 0 0 0 0 -1.3637 4.0558 -3.5785 H 0 0 0 0 0 0 -1.2230 6.1916 -4.9769 H 0 0 0 0 0 0 -0.7687 4.7001 -5.7358 H 0 0 0 0 0 0 0.6898 6.7492 -6.1837 H 0 0 0 0 0 0 1.5023 5.2534 -5.8716 H 0 0 0 0 0 0 1.0416 7.2565 -3.6033 H 0 0 0 0 0 0 2.3448 7.4439 -4.7381 H 0 0 0 0 0 0 3.3050 6.3032 -2.9164 H 0 0 0 0 0 0 3.1946 5.1422 -4.2039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03031204 > 3.58111 > 8.25949e-05 > 1 > 20_S_17_21_37 > 20_S_17_21_37 > ZINC03031204-3064 $$$$ ZINC03031205 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.0195 -2.0073 0.8769 C 0 0 0 0 0 0 8.4071 -2.2157 0.7545 C 0 0 0 0 0 0 9.2475 -2.0435 1.8695 C 0 0 0 0 0 0 8.6983 -1.6661 3.1083 C 0 0 0 0 0 0 7.3111 -1.4566 3.2341 C 0 0 0 0 0 0 6.4593 -1.6171 2.1131 C 0 0 0 0 0 0 5.0496 -1.4398 2.1592 N 0 0 0 0 0 0 4.2976 -0.8013 3.0745 C 0 0 0 0 0 0 4.7302 -0.2354 4.0749 O 0 0 0 0 0 0 2.8290 -0.8021 2.7724 C 0 0 0 0 0 0 2.3791 -0.4388 1.4820 C 0 0 0 0 0 0 1.0010 -0.3975 1.2000 C 0 0 0 0 0 0 0.0552 -0.7226 2.1895 C 0 0 0 0 0 0 0.4982 -1.0833 3.4774 C 0 0 0 0 0 0 1.8768 -1.1196 3.7725 C 0 0 0 0 0 0 2.2651 -1.4856 5.0163 F 0 0 0 0 0 0 0.4544 0.0881 -0.4340 S 0 0 0 0 0 0 -0.8469 -0.5442 -0.6862 O 0 0 0 0 0 0 1.5760 -0.0693 -1.3711 O 0 0 0 0 0 0 0.1573 1.7695 -0.2529 N 0 0 2 0 0 0 1.2579 2.7162 -0.0548 C 0 0 0 0 0 0 1.5393 2.9443 1.4455 C 0 0 0 0 0 0 1.4193 4.4527 1.6785 C 0 0 0 0 0 0 0.4941 4.9454 0.5693 C 0 0 0 0 0 0 0.8757 4.0868 -0.6351 C 0 0 0 0 0 0 10.9458 -2.2997 1.7180 Cl 0 0 0 0 0 0 6.3942 -2.1451 0.0067 H 0 0 0 0 0 0 8.8302 -2.5086 -0.1952 H 0 0 0 0 0 0 9.3425 -1.5397 3.9660 H 0 0 0 0 0 0 6.9274 -1.1812 4.2051 H 0 0 0 0 0 0 4.5364 -1.8185 1.3800 H 0 0 0 0 0 0 3.0785 -0.1635 0.7052 H 0 0 0 0 0 0 -0.9993 -0.6948 1.9548 H 0 0 0 0 0 0 -0.2170 -1.3369 4.2464 H 0 0 0 0 0 0 -0.6830 1.9568 0.2898 H 0 0 0 0 0 0 2.1462 2.3430 -0.5687 H 0 0 0 0 0 0 0.8121 2.4253 2.0714 H 0 0 0 0 0 0 2.5261 2.5799 1.7352 H 0 0 0 0 0 0 2.3995 4.9196 1.5696 H 0 0 0 0 0 0 1.0483 4.6958 2.6750 H 0 0 0 0 0 0 0.6011 6.0132 0.3743 H 0 0 0 0 0 0 -0.5457 4.7589 0.8415 H 0 0 0 0 0 0 1.7476 4.5248 -1.1239 H 0 0 0 0 0 0 0.0843 4.0387 -1.3851 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03031205 > 6.82299 > 7.25577e-05 > 1 > 20_S_17_21_35 > 20_S_17_21_35 > ZINC03031205-3065 $$$$ ZINC03031237 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5818 10.0980 2.9599 C 0 0 0 0 0 0 -4.7610 9.0241 4.0197 C 0 0 0 0 0 0 -5.6711 9.2449 5.0735 C 0 0 0 0 0 0 -5.8630 8.2642 6.0624 C 0 0 0 0 0 0 -5.1379 7.0607 6.0090 C 0 0 0 0 0 0 -4.2189 6.8244 4.9658 C 0 0 0 0 0 0 -4.0442 7.8037 3.9517 C 0 0 0 0 0 0 -3.1092 7.6269 2.9021 N 0 0 0 0 0 0 -3.1979 6.7289 1.9078 C 0 0 0 0 0 0 -4.0817 5.8803 1.8163 O 0 0 0 0 0 0 -2.1042 6.8220 0.8866 C 0 0 0 0 0 0 -0.7574 6.9055 1.3097 C 0 0 0 0 0 0 0.2792 6.9606 0.3601 C 0 0 0 0 0 0 -0.0054 6.9254 -1.0174 C 0 0 0 0 0 0 -1.3456 6.8397 -1.4440 C 0 0 0 0 0 0 -2.3922 6.7856 -0.5003 C 0 0 0 0 0 0 -3.6676 6.7236 -0.9488 F 0 0 0 0 0 0 1.9732 7.0363 0.9324 S 0 0 0 0 0 0 2.1289 8.2281 1.7757 O 0 0 0 0 0 0 2.8704 6.7821 -0.2032 O 0 0 0 0 0 0 2.0727 5.6834 1.9733 N 0 0 1 0 0 0 2.0320 4.3425 1.4017 C 0 0 0 0 0 0 2.6915 3.3428 2.3267 C 0 0 0 0 0 0 1.9325 2.6794 3.3106 C 0 0 0 0 0 0 2.5535 1.7637 4.1816 C 0 0 0 0 0 0 3.9347 1.5008 4.0895 C 0 0 0 0 0 0 4.6945 2.1779 3.1030 C 0 0 0 0 0 0 4.0752 3.0944 2.2304 C 0 0 0 0 0 0 4.4563 0.5910 4.9827 O 0 0 0 0 0 0 5.8448 0.3025 4.9112 C 0 0 0 0 0 0 -3.4329 5.5235 4.9725 C 0 0 0 0 0 0 -4.7926 9.6927 1.9696 H 0 0 0 0 0 0 -5.2575 10.9375 3.1253 H 0 0 0 0 0 0 -3.5615 10.4810 2.9713 H 0 0 0 0 0 0 -6.2319 10.1666 5.1283 H 0 0 0 0 0 0 -6.5648 8.4364 6.8656 H 0 0 0 0 0 0 -5.2889 6.3188 6.7796 H 0 0 0 0 0 0 -2.4139 8.3466 2.7972 H 0 0 0 0 0 0 -0.5003 6.9109 2.3597 H 0 0 0 0 0 0 0.8008 6.9637 -1.7361 H 0 0 0 0 0 0 -1.5789 6.8154 -2.4987 H 0 0 0 0 0 0 2.8309 5.7950 2.6443 H 0 0 0 0 0 0 2.5506 4.3311 0.4413 H 0 0 0 0 0 0 0.9974 4.0591 1.2038 H 0 0 0 0 0 0 0.8733 2.8709 3.4037 H 0 0 0 0 0 0 1.9662 1.2559 4.9328 H 0 0 0 0 0 0 5.7556 2.0132 2.9957 H 0 0 0 0 0 0 4.6686 3.6070 1.4864 H 0 0 0 0 0 0 6.4469 1.1929 5.0971 H 0 0 0 0 0 0 6.0991 -0.4321 5.6751 H 0 0 0 0 0 0 6.1145 -0.1218 3.9432 H 0 0 0 0 0 0 -2.3911 5.6913 4.7004 H 0 0 0 0 0 0 -3.4446 5.0609 5.9594 H 0 0 0 0 0 0 -3.8687 4.8170 4.2657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03031237 > -11.4804 > 0.000124344 > 1 > 21_R_18_22_42 > 21_R_18_22_42 > ZINC03031237-3066 $$$$ ZINC03031241 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.6485 -2.6704 -1.2802 C 0 0 0 0 0 0 -3.7417 -1.8028 -0.6792 C 0 0 0 0 0 0 -5.0848 -2.2168 -0.7898 C 0 0 0 0 0 0 -6.1152 -1.4379 -0.2349 C 0 0 0 0 0 0 -5.8094 -0.2347 0.4252 C 0 0 0 0 0 0 -4.4723 0.1985 0.5406 C 0 0 0 0 0 0 -3.4285 -0.6014 0.0036 C 0 0 0 0 0 0 -2.0732 -0.1930 0.0650 N 0 0 0 0 0 0 -1.3247 -0.1033 1.1761 C 0 0 0 0 0 0 -1.7460 -0.2947 2.3143 O 0 0 0 0 0 0 0.1055 0.2745 0.9331 C 0 0 0 0 0 0 0.4058 1.3741 0.0963 C 0 0 0 0 0 0 1.7430 1.7584 -0.1121 C 0 0 0 0 0 0 2.7961 1.0632 0.5104 C 0 0 0 0 0 0 2.5018 -0.0319 1.3468 C 0 0 0 0 0 0 1.1647 -0.4256 1.5618 C 0 0 0 0 0 0 0.9226 -1.4940 2.3566 F 0 0 0 0 0 0 2.0828 3.1748 -1.1519 S 0 0 0 0 0 0 3.4938 3.5529 -0.9942 O 0 0 0 0 0 0 1.5005 2.9327 -2.4778 O 0 0 0 0 0 0 1.1429 4.4028 -0.4222 N 0 0 1 0 0 0 1.5469 4.9242 0.8783 C 0 0 0 0 0 0 0.9052 6.2693 1.1452 C 0 0 0 0 0 0 1.5978 7.4601 0.8399 C 0 0 0 0 0 0 0.9904 8.7098 1.0746 C 0 0 0 0 0 0 -0.3105 8.7730 1.6087 C 0 0 0 0 0 0 -1.0066 7.5863 1.9064 C 0 0 0 0 0 0 -0.4016 6.3353 1.6727 C 0 0 0 0 0 0 -0.8928 9.9737 1.8328 F 0 0 0 0 0 0 -4.1969 1.5242 1.2313 C 0 0 0 0 0 0 -1.9238 -2.9517 -0.5154 H 0 0 0 0 0 0 -3.0565 -3.5883 -1.7040 H 0 0 0 0 0 0 -2.1288 -2.1357 -2.0751 H 0 0 0 0 0 0 -5.3338 -3.1373 -1.2975 H 0 0 0 0 0 0 -7.1426 -1.7618 -0.3186 H 0 0 0 0 0 0 -6.6115 0.3583 0.8401 H 0 0 0 0 0 0 -1.5836 -0.1366 -0.8122 H 0 0 0 0 0 0 -0.3790 1.9452 -0.3797 H 0 0 0 0 0 0 3.8186 1.3716 0.3450 H 0 0 0 0 0 0 3.3006 -0.5770 1.8285 H 0 0 0 0 0 0 0.9320 5.1423 -1.0901 H 0 0 0 0 0 0 1.2777 4.2118 1.6594 H 0 0 0 0 0 0 2.6327 5.0324 0.9120 H 0 0 0 0 0 0 2.5951 7.4214 0.4249 H 0 0 0 0 0 0 1.5178 9.6239 0.8449 H 0 0 0 0 0 0 -2.0059 7.6414 2.3123 H 0 0 0 0 0 0 -0.9442 5.4282 1.8972 H 0 0 0 0 0 0 -3.4356 2.0946 0.6998 H 0 0 0 0 0 0 -5.0959 2.1387 1.2775 H 0 0 0 0 0 0 -3.8552 1.3524 2.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03031241 > -13.1193 > 8.50643e-05 > 1 > 21_R_18_22_41 > 21_R_18_22_41 > ZINC03031241-3067 $$$$ ZINC03031279 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0853 2.2943 -2.4385 C 0 0 0 0 0 0 -3.5550 2.6109 -1.0130 C 0 0 0 0 0 0 -4.1941 1.4113 -0.3255 C 0 0 0 0 0 0 -5.5998 1.3027 -0.3244 C 0 0 0 0 0 0 -6.2297 0.2182 0.3107 C 0 0 0 0 0 0 -5.4565 -0.7732 0.9400 C 0 0 0 0 0 0 -4.0490 -0.6891 0.9418 C 0 0 0 0 0 0 -3.4130 0.4201 0.3234 C 0 0 0 0 0 0 -2.0024 0.5260 0.2631 N 0 0 0 0 0 0 -1.1785 0.7649 1.2957 C 0 0 0 0 0 0 -1.5206 0.7244 2.4759 O 0 0 0 0 0 0 0.2381 1.0596 0.8971 C 0 0 0 0 0 0 0.4912 1.9247 -0.1940 C 0 0 0 0 0 0 1.8112 2.2663 -0.5386 C 0 0 0 0 0 0 2.8979 1.7456 0.1875 C 0 0 0 0 0 0 2.6541 0.8754 1.2685 C 0 0 0 0 0 0 1.3332 0.5357 1.6281 C 0 0 0 0 0 0 1.1437 -0.3113 2.6671 F 0 0 0 0 0 0 2.0966 3.4161 -1.8845 S 0 0 0 0 0 0 3.4638 3.9439 -1.7768 O 0 0 0 0 0 0 1.6172 2.8048 -3.1306 O 0 0 0 0 0 0 1.0298 4.7134 -1.5458 N 0 0 1 0 0 0 1.2754 5.5454 -0.3666 C 0 0 0 0 0 0 0.4901 5.0620 0.8367 C 0 0 0 0 0 0 -0.9195 5.0178 0.7875 C 0 0 0 0 0 0 -1.6504 4.5142 1.8810 C 0 0 0 0 0 0 -0.9742 4.0551 3.0272 C 0 0 0 0 0 0 0.4316 4.1073 3.0844 C 0 0 0 0 0 0 1.1634 4.6130 1.9925 C 0 0 0 0 0 0 -3.2571 -1.8075 1.5998 C 0 0 0 0 0 0 -3.9212 1.9768 -3.0628 H 0 0 0 0 0 0 -2.6379 3.1726 -2.9045 H 0 0 0 0 0 0 -2.3414 1.4983 -2.4515 H 0 0 0 0 0 0 -4.2739 3.4306 -1.0421 H 0 0 0 0 0 0 -2.7233 2.9786 -0.4128 H 0 0 0 0 0 0 -6.2047 2.0547 -0.8098 H 0 0 0 0 0 0 -7.3075 0.1434 0.3116 H 0 0 0 0 0 0 -5.9517 -1.6063 1.4173 H 0 0 0 0 0 0 -1.6054 0.6367 -0.6541 H 0 0 0 0 0 0 -0.3164 2.3759 -0.7512 H 0 0 0 0 0 0 3.9071 2.0193 -0.0842 H 0 0 0 0 0 0 3.4796 0.4674 1.8331 H 0 0 0 0 0 0 0.9029 5.2684 -2.3894 H 0 0 0 0 0 0 2.3440 5.5845 -0.1476 H 0 0 0 0 0 0 0.9694 6.5687 -0.5865 H 0 0 0 0 0 0 -1.4406 5.3536 -0.0973 H 0 0 0 0 0 0 -2.7292 4.4658 1.8400 H 0 0 0 0 0 0 -1.5338 3.6490 3.8582 H 0 0 0 0 0 0 0.9466 3.7460 3.9630 H 0 0 0 0 0 0 2.2427 4.6334 2.0410 H 0 0 0 0 0 0 -2.9429 -1.5086 2.6000 H 0 0 0 0 0 0 -3.8564 -2.7130 1.6929 H 0 0 0 0 0 0 -2.3700 -2.0592 1.0191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03031279 > -16.044 > 0.000139911 > 1 > 22_R_19_23_43 > 22_R_19_23_43 > ZINC03031279-3068 $$$$ ZINC03031287 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.9638 2.7301 -2.0557 C 0 0 0 0 0 0 -3.2413 2.8538 -0.5526 C 0 0 0 0 0 0 -3.9506 1.6324 0.0173 C 0 0 0 0 0 0 -5.3520 1.6725 0.1657 C 0 0 0 0 0 0 -6.0428 0.5724 0.7034 C 0 0 0 0 0 0 -5.3372 -0.5814 1.0875 C 0 0 0 0 0 0 -3.9364 -0.6453 0.9397 C 0 0 0 0 0 0 -3.2358 0.4748 0.4193 C 0 0 0 0 0 0 -1.8357 0.4397 0.2154 N 0 0 0 0 0 0 -0.8983 0.4458 1.1753 C 0 0 0 0 0 0 -1.1283 0.3026 2.3740 O 0 0 0 0 0 0 0.4998 0.6467 0.6735 C 0 0 0 0 0 0 0.7628 1.6815 -0.2535 C 0 0 0 0 0 0 2.0818 1.9460 -0.6643 C 0 0 0 0 0 0 3.1514 1.1736 -0.1761 C 0 0 0 0 0 0 2.8931 0.1262 0.7304 C 0 0 0 0 0 0 1.5759 -0.1346 1.1615 C 0 0 0 0 0 0 1.3664 -1.1485 2.0335 F 0 0 0 0 0 0 2.4102 3.3270 -1.7583 S 0 0 0 0 0 0 3.7506 3.8517 -1.4649 O 0 0 0 0 0 0 2.0263 2.9457 -3.1229 O 0 0 0 0 0 0 1.2892 4.5200 -1.2542 N 0 0 1 0 0 0 1.4644 5.1192 0.0690 C 0 0 0 0 0 0 0.2000 5.0031 0.9000 C 0 0 0 0 0 0 -0.9160 5.8111 0.5957 C 0 0 0 0 0 0 -2.0990 5.6992 1.3528 C 0 0 0 0 0 0 -2.1772 4.7702 2.4073 C 0 0 0 0 0 0 -1.0698 3.9553 2.7082 C 0 0 0 0 0 0 0.1196 4.0764 1.9620 C 0 0 0 0 0 0 -3.3187 4.6592 3.1245 F 0 0 0 0 0 0 -3.2214 -1.9266 1.3367 C 0 0 0 0 0 0 -2.4601 3.6213 -2.4309 H 0 0 0 0 0 0 -2.3305 1.8723 -2.2796 H 0 0 0 0 0 0 -3.8925 2.6125 -2.6150 H 0 0 0 0 0 0 -3.8516 3.7386 -0.3674 H 0 0 0 0 0 0 -2.3125 3.0273 -0.0098 H 0 0 0 0 0 0 -5.9055 2.5526 -0.1275 H 0 0 0 0 0 0 -7.1162 0.6126 0.8199 H 0 0 0 0 0 0 -5.8802 -1.4223 1.4938 H 0 0 0 0 0 0 -1.5200 0.6263 -0.7211 H 0 0 0 0 0 0 -0.0331 2.3133 -0.6204 H 0 0 0 0 0 0 4.1606 1.3933 -0.4947 H 0 0 0 0 0 0 3.7058 -0.4761 1.1098 H 0 0 0 0 0 0 1.2817 5.2371 -1.9768 H 0 0 0 0 0 0 2.2972 4.6458 0.5929 H 0 0 0 0 0 0 1.7357 6.1695 -0.0455 H 0 0 0 0 0 0 -0.8689 6.5185 -0.2194 H 0 0 0 0 0 0 -2.9537 6.3188 1.1249 H 0 0 0 0 0 0 -1.1390 3.2339 3.5104 H 0 0 0 0 0 0 0.9609 3.4434 2.2055 H 0 0 0 0 0 0 -2.7563 -1.8103 2.3159 H 0 0 0 0 0 0 -3.9155 -2.7651 1.3924 H 0 0 0 0 0 0 -2.4480 -2.1871 0.6145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03031287 > -16.2063 > 0.000105895 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03031287-3069 $$$$ ZINC03031440 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.5523 -0.4539 -1.3956 C 0 0 0 0 0 0 2.2192 0.0808 -0.9136 C 0 0 0 0 0 0 2.0420 1.4618 -0.7053 C 0 0 0 0 0 0 0.8037 1.9563 -0.2552 C 0 0 0 0 0 0 -0.2769 1.0732 -0.0114 C 0 0 0 0 0 0 -0.0993 -0.3111 -0.2299 C 0 0 0 0 0 0 1.1499 -0.8050 -0.6763 C 0 0 0 0 0 0 -1.2305 -1.1223 0.0437 N 0 0 0 0 0 0 -1.4603 -2.4194 -0.2165 C 0 0 0 0 0 0 -0.6590 -3.1910 -0.7380 O 0 0 0 0 0 0 -2.8266 -2.8892 0.1881 C 0 0 0 0 0 0 -3.9618 -2.1136 -0.1460 C 0 0 0 0 0 0 -5.2498 -2.5573 0.2052 C 0 0 0 0 0 0 -5.4295 -3.7780 0.8813 C 0 0 0 0 0 0 -4.3030 -4.5568 1.2125 C 0 0 0 0 0 0 -3.0072 -4.1197 0.8677 C 0 0 0 0 0 0 -1.9497 -4.8880 1.2194 F 0 0 0 0 0 0 -6.6652 -1.5641 -0.2584 S 0 0 0 0 0 0 -7.8860 -2.3596 -0.0684 O 0 0 0 0 0 0 -6.5220 -0.2326 0.3440 O 0 0 0 0 0 0 -6.4433 -1.3660 -1.9422 N 0 0 1 0 0 0 -6.6063 -2.5182 -2.8209 C 0 0 0 0 0 0 -6.9469 -2.0783 -4.2282 C 0 0 0 0 0 0 -8.2949 -1.9510 -4.6235 C 0 0 0 0 0 0 -8.6107 -1.5243 -5.9283 C 0 0 0 0 0 0 -7.5804 -1.2187 -6.8386 C 0 0 0 0 0 0 -6.2337 -1.3365 -6.4433 C 0 0 0 0 0 0 -5.9171 -1.7631 -5.1387 C 0 0 0 0 0 0 -1.5207 1.4793 0.4324 O 0 0 0 0 0 0 -1.7384 2.8670 0.6434 C 0 0 0 0 0 0 3.5452 -0.5587 -2.4808 H 0 0 0 0 0 0 4.3678 0.2151 -1.1196 H 0 0 0 0 0 0 3.7579 -1.4317 -0.9585 H 0 0 0 0 0 0 2.8560 2.1487 -0.8876 H 0 0 0 0 0 0 0.7103 3.0204 -0.1043 H 0 0 0 0 0 0 1.3121 -1.8598 -0.8383 H 0 0 0 0 0 0 -1.9910 -0.6120 0.4661 H 0 0 0 0 0 0 -3.8647 -1.1815 -0.6852 H 0 0 0 0 0 0 -6.4248 -4.1096 1.1406 H 0 0 0 0 0 0 -4.4262 -5.4945 1.7345 H 0 0 0 0 0 0 -6.9458 -0.5480 -2.2825 H 0 0 0 0 0 0 -5.6932 -3.1148 -2.8168 H 0 0 0 0 0 0 -7.4046 -3.1618 -2.4468 H 0 0 0 0 0 0 -9.0905 -2.1788 -3.9280 H 0 0 0 0 0 0 -9.6439 -1.4299 -6.2305 H 0 0 0 0 0 0 -7.8231 -0.8910 -7.8393 H 0 0 0 0 0 0 -5.4434 -1.0976 -7.1403 H 0 0 0 0 0 0 -4.8821 -1.8448 -4.8383 H 0 0 0 0 0 0 -2.7627 3.0230 0.9821 H 0 0 0 0 0 0 -1.0736 3.2626 1.4124 H 0 0 0 0 0 0 -1.6064 3.4362 -0.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03031440 > -14.8889 > 7.89937e-05 > 1 > 21_R_18_22_41 > 21_R_18_22_41 > ZINC03031440-3070 $$$$ ZINC03031614 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2192 9.2085 -1.0913 C 0 0 0 0 0 0 3.7398 7.8544 -0.6547 C 0 0 0 0 0 0 5.0932 7.7017 -0.2955 C 0 0 0 0 0 0 5.5794 6.4421 0.1065 C 0 0 0 0 0 0 4.7105 5.3328 0.1483 C 0 0 0 0 0 0 3.3463 5.4773 -0.2026 C 0 0 0 0 0 0 2.8739 6.7430 -0.6119 C 0 0 0 0 0 0 2.4105 4.4070 -0.2032 N 0 0 0 0 0 0 2.4816 3.2024 0.3929 C 0 0 0 0 0 0 3.4292 2.7990 1.0621 O 0 0 0 0 0 0 1.2731 2.3389 0.1748 C 0 0 0 0 0 0 -0.0220 2.8921 0.3133 C 0 0 0 0 0 0 -1.1598 2.0844 0.1328 C 0 0 0 0 0 0 -1.0299 0.7193 -0.1818 C 0 0 0 0 0 0 0.2568 0.1604 -0.3111 C 0 0 0 0 0 0 1.4040 0.9615 -0.1343 C 0 0 0 0 0 0 2.6211 0.3918 -0.2959 F 0 0 0 0 0 0 -2.7795 2.8344 0.2656 S 0 0 0 0 0 0 -3.7947 1.8447 -0.1202 O 0 0 0 0 0 0 -2.8619 3.5587 1.5399 O 0 0 0 0 0 0 -2.7257 4.0182 -0.9656 N 0 0 1 0 0 0 -2.7920 3.5987 -2.3624 C 0 0 0 0 0 0 -3.2538 4.7284 -3.2248 C 0 0 0 0 0 0 -3.1764 4.9738 -4.5676 C 0 0 0 0 0 0 -3.8153 6.2260 -4.7865 C 0 0 0 0 0 0 -4.2402 6.6528 -3.5606 C 0 0 0 0 0 0 -3.9070 5.7511 -2.5975 O 0 0 0 0 0 0 7.0365 6.2752 0.4859 C 0 0 0 0 0 0 3.3089 9.3154 -2.1725 H 0 0 0 0 0 0 2.1706 9.3303 -0.8184 H 0 0 0 0 0 0 3.7833 10.0133 -0.6189 H 0 0 0 0 0 0 5.7611 8.5508 -0.3310 H 0 0 0 0 0 0 5.1153 4.3767 0.4448 H 0 0 0 0 0 0 1.8386 6.8725 -0.8918 H 0 0 0 0 0 0 1.5490 4.5885 -0.6889 H 0 0 0 0 0 0 -0.1648 3.9314 0.5737 H 0 0 0 0 0 0 -1.9119 0.1103 -0.3195 H 0 0 0 0 0 0 0.3719 -0.8868 -0.5505 H 0 0 0 0 0 0 -3.3863 4.7731 -0.7805 H 0 0 0 0 0 0 -1.8139 3.2402 -2.6834 H 0 0 0 0 0 0 -3.4908 2.7672 -2.4647 H 0 0 0 0 0 0 -2.7175 4.3303 -5.3044 H 0 0 0 0 0 0 -3.9508 6.7483 -5.7228 H 0 0 0 0 0 0 -4.7700 7.5282 -3.2119 H 0 0 0 0 0 0 7.6186 5.9676 -0.3829 H 0 0 0 0 0 0 7.4519 7.2088 0.8664 H 0 0 0 0 0 0 7.1503 5.5170 1.2615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03031614 > -15.0996 > 9.33302e-05 > 1 > 21_R_18_22_39 > 21_R_18_22_39 > ZINC03031614-3071 $$$$ ZINC03031713 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.1712 -0.0783 0.3448 C 0 0 0 0 0 0 -4.7094 0.3150 0.2759 C 0 0 0 0 0 0 -4.2948 1.6034 0.6693 C 0 0 0 0 0 0 -2.9341 1.9597 0.6016 C 0 0 0 0 0 0 -1.9723 1.0387 0.1326 C 0 0 0 0 0 0 -2.3946 -0.2584 -0.2513 C 0 0 0 0 0 0 -3.7549 -0.6151 -0.1820 C 0 0 0 0 0 0 -4.1456 -1.8580 -0.5513 F 0 0 0 0 0 0 -0.6167 1.4711 0.1101 N 0 0 0 0 0 0 0.4304 0.9608 -0.5642 C 0 0 0 0 0 0 0.3803 -0.0214 -1.2991 O 0 0 0 0 0 0 1.7205 1.6987 -0.3522 C 0 0 0 0 0 0 1.7396 3.1132 -0.3969 C 0 0 0 0 0 0 2.9501 3.8102 -0.2265 C 0 0 0 0 0 0 4.1564 3.1159 -0.0200 C 0 0 0 0 0 0 4.1448 1.7078 0.0189 C 0 0 0 0 0 0 2.9364 0.9996 -0.1457 C 0 0 0 0 0 0 2.9644 -0.3516 -0.0744 F 0 0 0 0 0 0 2.9342 5.6003 -0.2550 S 0 0 0 0 0 0 4.3163 6.0868 -0.3644 O 0 0 0 0 0 0 1.8889 6.0531 -1.1816 O 0 0 0 0 0 0 2.3862 5.9801 1.3193 N 0 0 1 0 0 0 3.2686 5.7456 2.4566 C 0 0 0 0 0 0 2.9113 6.6549 3.6121 C 0 0 0 0 0 0 3.4295 7.9658 3.6625 C 0 0 0 0 0 0 3.0852 8.8210 4.7274 C 0 0 0 0 0 0 2.2182 8.3696 5.7414 C 0 0 0 0 0 0 1.6929 7.0639 5.6890 C 0 0 0 0 0 0 2.0366 6.2080 4.6243 C 0 0 0 0 0 0 -6.3009 -0.9228 1.0222 H 0 0 0 0 0 0 -6.7941 0.7435 0.6979 H 0 0 0 0 0 0 -6.5260 -0.3769 -0.6421 H 0 0 0 0 0 0 -5.0177 2.3236 1.0242 H 0 0 0 0 0 0 -2.6412 2.9538 0.9076 H 0 0 0 0 0 0 -1.6972 -1.0066 -0.5962 H 0 0 0 0 0 0 -0.4142 2.3022 0.6398 H 0 0 0 0 0 0 0.8381 3.6810 -0.5789 H 0 0 0 0 0 0 5.0799 3.6631 0.1038 H 0 0 0 0 0 0 5.0634 1.1613 0.1765 H 0 0 0 0 0 0 1.9732 6.9111 1.3419 H 0 0 0 0 0 0 3.2119 4.6984 2.7559 H 0 0 0 0 0 0 4.3047 5.9357 2.1709 H 0 0 0 0 0 0 4.0925 8.3194 2.8851 H 0 0 0 0 0 0 3.4854 9.8240 4.7661 H 0 0 0 0 0 0 1.9542 9.0262 6.5580 H 0 0 0 0 0 0 1.0247 6.7201 6.4655 H 0 0 0 0 0 0 1.6249 5.2098 4.5871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03031713 > -5.62583 > 0.000128781 > 1 > 22_R_19_23_40 > 22_R_19_23_40 > ZINC03031713-3072 $$$$ ZINC03031861 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.5420 -2.7286 -1.4242 C 0 0 0 0 0 0 -3.6900 -1.9267 -0.8343 C 0 0 0 0 0 0 -5.0105 -2.3893 -1.0073 C 0 0 0 0 0 0 -6.0905 -1.6715 -0.4644 C 0 0 0 0 0 0 -5.8571 -0.4809 0.2462 C 0 0 0 0 0 0 -4.5435 0.0004 0.4246 C 0 0 0 0 0 0 -3.4500 -0.7385 -0.1007 C 0 0 0 0 0 0 -2.1155 -0.2792 0.0239 N 0 0 0 0 0 0 -1.4103 -0.2002 1.1638 C 0 0 0 0 0 0 -1.8622 -0.4533 2.2780 O 0 0 0 0 0 0 0.0112 0.2425 0.9860 C 0 0 0 0 0 0 0.2971 1.3738 0.1870 C 0 0 0 0 0 0 1.6243 1.8163 0.0382 C 0 0 0 0 0 0 2.6809 1.1497 0.6854 C 0 0 0 0 0 0 2.4010 0.0239 1.4851 C 0 0 0 0 0 0 1.0743 -0.4291 1.6391 C 0 0 0 0 0 0 0.8476 -1.5257 2.3992 F 0 0 0 0 0 0 1.9463 3.2671 -0.9591 S 0 0 0 0 0 0 3.3284 3.7065 -0.7230 O 0 0 0 0 0 0 1.4462 3.0173 -2.3169 O 0 0 0 0 0 0 0.9099 4.4319 -0.2602 N 0 0 1 0 0 0 1.2103 4.9459 1.0729 C 0 0 0 0 0 0 0.6821 6.3355 1.2247 C 0 0 0 0 0 0 0.4054 7.1189 2.3104 C 0 0 0 0 0 0 -0.0683 8.3605 1.8019 C 0 0 0 0 0 0 -0.0430 8.2458 0.4411 C 0 0 0 0 0 0 0.4131 7.0180 0.0721 O 0 0 0 0 0 0 -4.3460 1.3110 1.1686 C 0 0 0 0 0 0 -1.8339 -3.0083 -0.6433 H 0 0 0 0 0 0 -2.8971 -3.6461 -1.8940 H 0 0 0 0 0 0 -2.0166 -2.1457 -2.1805 H 0 0 0 0 0 0 -5.2039 -3.3006 -1.5544 H 0 0 0 0 0 0 -7.1003 -2.0324 -0.5962 H 0 0 0 0 0 0 -6.6964 0.0654 0.6514 H 0 0 0 0 0 0 -1.5996 -0.1670 -0.8327 H 0 0 0 0 0 0 -0.4917 1.9245 -0.3062 H 0 0 0 0 0 0 3.6952 1.5029 0.5657 H 0 0 0 0 0 0 3.2030 -0.4998 1.9847 H 0 0 0 0 0 0 0.7354 5.2013 -0.9071 H 0 0 0 0 0 0 0.7790 4.2837 1.8239 H 0 0 0 0 0 0 2.2894 4.9570 1.2327 H 0 0 0 0 0 0 0.5287 6.8342 3.3453 H 0 0 0 0 0 0 -0.3858 9.2295 2.3603 H 0 0 0 0 0 0 -0.3007 8.9079 -0.3735 H 0 0 0 0 0 0 -3.5922 1.9300 0.6827 H 0 0 0 0 0 0 -5.2706 1.8870 1.2051 H 0 0 0 0 0 0 -4.0305 1.1177 2.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03031861 > -20.0587 > 9.66344e-05 > 1 > 21_R_18_22_39 > 21_R_18_22_39 > ZINC03031861-3073 $$$$ ZINC03032099 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.7211 -4.3421 5.2802 C 0 0 0 0 0 0 9.5914 -5.0401 5.5048 C 0 0 0 0 0 0 9.6160 -6.4848 5.8022 C 0 0 0 0 0 0 8.7398 -7.0358 6.7661 C 0 0 0 0 0 0 8.7696 -8.4135 7.0596 C 0 0 0 0 0 0 9.6807 -9.2551 6.3941 C 0 0 0 0 0 0 10.5622 -8.7168 5.4389 C 0 0 0 0 0 0 10.5311 -7.3400 5.1475 C 0 0 0 0 0 0 11.7973 -9.8506 4.5403 Br 0 0 0 0 0 0 8.3204 -4.4925 5.4269 N 0 0 0 0 0 0 8.0790 -3.1632 5.0976 N 0 0 0 0 0 0 6.8287 -2.7348 4.8959 C 0 0 0 0 0 0 5.8530 -3.4827 4.9997 O 0 0 0 0 0 0 6.6340 -1.2617 4.5426 C 0 0 0 0 0 0 5.4168 -1.1230 3.7561 N 0 0 0 0 0 0 5.3415 -0.5702 2.5441 C 0 0 0 0 0 0 6.2721 0.0458 2.0298 O 0 0 0 0 0 0 4.0119 -0.6941 1.8610 C 0 0 0 0 0 0 3.2115 -1.8608 2.0248 C 0 0 0 0 0 0 1.9651 -1.9834 1.3680 C 0 0 0 0 0 0 1.5515 -0.9243 0.5457 C 0 0 0 0 0 0 2.3281 0.2018 0.3709 C 0 0 0 0 0 0 3.5689 0.3485 1.0100 C 0 0 0 0 0 0 1.7014 1.0594 -0.4733 O 0 0 0 0 0 0 0.4967 0.4330 -0.8323 C 0 0 0 0 0 0 0.4127 -0.8099 -0.1830 O 0 0 0 0 0 0 11.6895 -4.8181 5.3404 H 0 0 0 0 0 0 10.7183 -3.2915 5.0367 H 0 0 0 0 0 0 8.0462 -6.4000 7.2979 H 0 0 0 0 0 0 8.0967 -8.8238 7.7987 H 0 0 0 0 0 0 9.7084 -10.3120 6.6156 H 0 0 0 0 0 0 11.2101 -6.9476 4.4053 H 0 0 0 0 0 0 7.4956 -5.0848 5.4646 H 0 0 0 0 0 0 8.8923 -2.5734 5.0078 H 0 0 0 0 0 0 7.5106 -0.8866 4.0109 H 0 0 0 0 0 0 6.5360 -0.6822 5.4605 H 0 0 0 0 0 0 4.6199 -1.6461 4.0875 H 0 0 0 0 0 0 3.5528 -2.6775 2.6453 H 0 0 0 0 0 0 1.3513 -2.8641 1.4858 H 0 0 0 0 0 0 4.1678 1.2346 0.8551 H 0 0 0 0 0 0 0.4707 0.2837 -1.9124 H 0 0 0 0 0 0 -0.3446 1.0597 -0.5342 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03032099 > -23.8509 > 9.95657e-05 > 1 > ZINC03032099-3074 $$$$ ZINC03032100 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3931 1.2254 -0.1919 C 0 0 0 0 0 0 0.0467 0.7553 -0.1859 C 0 0 0 0 0 0 0.9283 1.1905 0.8213 C 0 0 0 0 0 0 2.2705 0.7599 0.8298 C 0 0 0 0 0 0 2.7387 -0.1090 -0.1861 C 0 0 0 0 0 0 1.8434 -0.5721 -1.1863 C 0 0 0 0 0 0 0.5058 -0.1264 -1.1826 C 0 0 0 0 0 0 2.2780 -1.5518 -2.2641 C 0 0 0 0 0 0 4.0823 -0.5546 -0.1277 N 0 0 0 0 0 0 5.0497 -0.2684 -1.0137 C 0 0 0 0 0 0 4.8765 0.3710 -2.0485 O 0 0 0 0 0 0 6.4009 -0.8096 -0.6544 C 0 0 0 0 0 0 6.5297 -2.1599 -0.2547 C 0 0 0 0 0 0 7.7969 -2.6877 0.0532 C 0 0 0 0 0 0 8.9505 -1.8873 -0.0387 C 0 0 0 0 0 0 8.8277 -0.5418 -0.4387 C 0 0 0 0 0 0 7.5618 -0.0026 -0.7482 C 0 0 0 0 0 0 7.4820 1.2992 -1.1099 F 0 0 0 0 0 0 7.9253 -4.4091 0.5258 S 0 0 0 0 0 0 9.3396 -4.8065 0.4921 O 0 0 0 0 0 0 7.0992 -4.6288 1.7196 O 0 0 0 0 0 0 7.1402 -5.2064 -0.7670 N 0 0 1 0 0 0 7.7794 -5.2332 -2.0773 C 0 0 0 0 0 0 7.2417 -6.3721 -2.9161 C 0 0 0 0 0 0 7.8748 -7.6322 -2.8881 C 0 0 0 0 0 0 7.3630 -8.6967 -3.6556 C 0 0 0 0 0 0 6.2143 -8.5057 -4.4480 C 0 0 0 0 0 0 5.5754 -7.2508 -4.4707 C 0 0 0 0 0 0 6.0866 -6.1858 -3.7035 C 0 0 0 0 0 0 3.1992 1.2564 1.9250 C 0 0 0 0 0 0 -2.0160 0.5372 0.3797 H 0 0 0 0 0 0 -1.4809 2.2182 0.2505 H 0 0 0 0 0 0 -1.7811 1.2770 -1.2096 H 0 0 0 0 0 0 0.5713 1.8618 1.5888 H 0 0 0 0 0 0 -0.1763 -0.4672 -1.9480 H 0 0 0 0 0 0 2.8246 -1.0288 -3.0492 H 0 0 0 0 0 0 2.9186 -2.3314 -1.8527 H 0 0 0 0 0 0 1.4183 -2.0405 -2.7224 H 0 0 0 0 0 0 4.3757 -0.9748 0.7381 H 0 0 0 0 0 0 5.6683 -2.8104 -0.1960 H 0 0 0 0 0 0 9.9183 -2.3070 0.1959 H 0 0 0 0 0 0 9.7046 0.0852 -0.5103 H 0 0 0 0 0 0 6.8083 -6.1261 -0.4812 H 0 0 0 0 0 0 7.6232 -4.2789 -2.5821 H 0 0 0 0 0 0 8.8579 -5.3556 -1.9618 H 0 0 0 0 0 0 8.7540 -7.7871 -2.2784 H 0 0 0 0 0 0 7.8507 -9.6608 -3.6354 H 0 0 0 0 0 0 5.8218 -9.3227 -5.0362 H 0 0 0 0 0 0 4.6917 -7.1059 -5.0755 H 0 0 0 0 0 0 5.5884 -5.2270 -3.7194 H 0 0 0 0 0 0 4.0651 1.7570 1.4901 H 0 0 0 0 0 0 2.6980 1.9699 2.5794 H 0 0 0 0 0 0 3.5469 0.4252 2.5382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03032100 > -13.7727 > 7.54584e-05 > 1 > 22_R_19_23_43 > 22_R_19_23_43 > ZINC03032100-3075 $$$$ ZINC03032339 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.8931 -3.4550 5.3587 C 0 0 0 0 0 0 -6.6028 -3.1354 4.0172 C 0 0 0 0 0 0 -6.9454 -4.0349 2.9791 C 0 0 0 0 0 0 -7.6032 -5.2419 3.3019 C 0 0 0 0 0 0 -7.8927 -5.5603 4.6415 C 0 0 0 0 0 0 -7.5347 -4.6691 5.6703 C 0 0 0 0 0 0 -8.7677 -7.1954 5.0637 Br 0 0 0 0 0 0 -6.6616 -3.7102 1.5424 C 0 0 0 0 0 0 -7.3864 -4.1217 0.6398 O 0 0 0 0 0 0 -5.5462 -3.0109 1.3180 N 0 0 0 0 0 0 -5.0814 -2.6231 -0.0025 C 0 0 0 0 0 0 -3.7425 -1.9131 0.0720 C 0 0 0 0 0 0 -2.6538 -2.5201 0.7331 C 0 0 0 0 0 0 -1.4147 -1.8556 0.8144 C 0 0 0 0 0 0 -1.2440 -0.5843 0.2257 C 0 0 0 0 0 0 -2.3407 0.0261 -0.4266 C 0 0 0 0 0 0 -3.5809 -0.6377 -0.5074 C 0 0 0 0 0 0 0.0786 0.1167 0.3378 C 0 0 0 0 0 0 0.7999 -0.0329 1.3221 O 0 0 0 0 0 0 0.4258 0.8584 -0.7179 N 0 0 0 0 0 0 1.6171 1.6901 -0.7933 C 0 0 0 0 0 0 1.2931 3.1000 -0.2847 C 0 0 1 0 0 0 0.9445 3.0649 0.7500 H 0 0 0 0 0 0 2.4404 4.0995 -0.4108 C 0 0 0 0 0 0 1.7349 5.4403 -0.5705 C 0 0 0 0 0 0 0.2660 5.0716 -0.7964 C 0 0 0 0 0 0 0.2858 3.6838 -1.0961 O 0 0 0 0 0 0 -6.6299 -2.7670 6.1494 H 0 0 0 0 0 0 -6.1274 -2.1905 3.7950 H 0 0 0 0 0 0 -7.8878 -5.9294 2.5176 H 0 0 0 0 0 0 -7.7607 -4.9176 6.6969 H 0 0 0 0 0 0 -4.9805 -2.7433 2.1069 H 0 0 0 0 0 0 -5.8288 -1.9840 -0.4761 H 0 0 0 0 0 0 -4.9773 -3.5089 -0.6321 H 0 0 0 0 0 0 -2.7626 -3.4986 1.1791 H 0 0 0 0 0 0 -0.5860 -2.3231 1.3287 H 0 0 0 0 0 0 -2.2440 1.0130 -0.8569 H 0 0 0 0 0 0 -4.4094 -0.1570 -1.0079 H 0 0 0 0 0 0 -0.2329 0.9294 -1.4764 H 0 0 0 0 0 0 2.4354 1.2539 -0.2169 H 0 0 0 0 0 0 1.9486 1.7278 -1.8312 H 0 0 0 0 0 0 3.1109 4.0703 0.4486 H 0 0 0 0 0 0 3.0304 3.8901 -1.3040 H 0 0 0 0 0 0 1.8457 6.0683 0.3141 H 0 0 0 0 0 0 2.1400 5.9874 -1.4226 H 0 0 0 0 0 0 -0.3159 5.2345 0.1123 H 0 0 0 0 0 0 -0.1936 5.6458 -1.6014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03032339 > 22_R_27_21_24_23 > -14.8932 > 9.8973e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC03032339-3076 $$$$ ZINC03032341 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.9318 -0.7331 -8.6956 C 0 0 0 0 0 0 -6.2927 0.3755 -8.1049 C 0 0 0 0 0 0 -5.9217 1.4898 -8.8952 C 0 0 0 0 0 0 -6.2223 1.4874 -10.2748 C 0 0 0 0 0 0 -6.8602 0.3802 -10.8639 C 0 0 0 0 0 0 -7.2118 -0.7314 -10.0757 C 0 0 0 0 0 0 -7.2481 0.3844 -12.7258 Br 0 0 0 0 0 0 -5.2558 2.6883 -8.2869 C 0 0 0 0 0 0 -5.4291 3.8153 -8.7440 O 0 0 0 0 0 0 -4.4243 2.4340 -7.2732 N 0 0 0 0 0 0 -3.6623 3.4529 -6.5719 C 0 0 0 0 0 0 -2.7650 2.8417 -5.5114 C 0 0 0 0 0 0 -1.8854 1.7899 -5.8444 C 0 0 0 0 0 0 -1.0568 1.2202 -4.8582 C 0 0 0 0 0 0 -1.1005 1.6873 -3.5267 C 0 0 0 0 0 0 -1.9692 2.7558 -3.2016 C 0 0 0 0 0 0 -2.7986 3.3260 -4.1877 C 0 0 0 0 0 0 -0.1966 1.0764 -2.4937 C 0 0 0 0 0 0 0.8830 0.5773 -2.8039 O 0 0 0 0 0 0 -0.6763 1.0574 -1.2476 N 0 0 0 0 0 0 0.0047 0.5025 -0.0905 C 0 0 0 0 0 0 -0.3510 1.3465 1.1374 C 0 0 2 0 0 0 0.0425 2.3594 1.0269 H 0 0 0 0 0 0 0.1030 0.7567 2.4717 C 0 0 0 0 0 0 -0.9529 1.2350 3.4613 C 0 0 0 0 0 0 -2.0160 1.9077 2.5899 C 0 0 0 0 0 0 -1.7612 1.4211 1.2808 O 0 0 0 0 0 0 -7.2136 -1.5828 -8.0904 H 0 0 0 0 0 0 -6.1034 0.3654 -7.0409 H 0 0 0 0 0 0 -5.9619 2.3398 -10.8867 H 0 0 0 0 0 0 -7.7029 -1.5781 -10.5325 H 0 0 0 0 0 0 -4.3025 1.4784 -6.9808 H 0 0 0 0 0 0 -4.3488 4.1733 -6.1232 H 0 0 0 0 0 0 -3.0438 4.0048 -7.2823 H 0 0 0 0 0 0 -1.8322 1.4226 -6.8595 H 0 0 0 0 0 0 -0.3785 0.4205 -5.1232 H 0 0 0 0 0 0 -2.0000 3.1547 -2.1979 H 0 0 0 0 0 0 -3.4578 4.1402 -3.9217 H 0 0 0 0 0 0 -1.5922 1.4439 -1.0763 H 0 0 0 0 0 0 -0.3209 -0.5300 0.0400 H 0 0 0 0 0 0 1.0872 0.4855 -0.2325 H 0 0 0 0 0 0 0.0965 -0.3334 2.4318 H 0 0 0 0 0 0 1.1110 1.0748 2.7395 H 0 0 0 0 0 0 -1.3747 0.3877 4.0032 H 0 0 0 0 0 0 -0.5466 1.9320 4.1951 H 0 0 0 0 0 0 -3.0322 1.6775 2.9116 H 0 0 0 0 0 0 -1.8934 2.9921 2.6008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03032341 > 22_S_27_21_24_23 > -14.67 > 7.20417e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC03032341-3077 $$$$ ZINC03032346 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -13.6771 8.3659 4.4356 C 0 0 0 0 0 0 -12.6177 7.4688 4.1474 O 0 0 0 0 0 0 -12.4239 7.2809 2.7564 C 0 0 0 0 0 0 -11.2629 6.2999 2.5596 C 0 0 0 0 0 0 -10.9682 6.0270 1.0777 C 0 0 0 0 0 0 -9.8606 5.0930 0.9267 N 0 0 0 0 0 0 -9.3684 4.7064 -0.2555 C 0 0 0 0 0 0 -9.8306 5.0850 -1.3295 O 0 0 0 0 0 0 -8.2500 3.7063 -0.1951 C 0 0 0 0 0 0 -8.1292 2.7304 -1.2078 C 0 0 0 0 0 0 -7.0792 1.7920 -1.1769 C 0 0 0 0 0 0 -6.1280 1.8277 -0.1370 C 0 0 0 0 0 0 -6.2354 2.8094 0.8708 C 0 0 0 0 0 0 -7.2868 3.7467 0.8402 C 0 0 0 0 0 0 -4.9888 0.8260 -0.1079 C 0 0 0 0 0 0 -3.7014 1.4962 -0.0393 N 0 0 0 0 0 0 -2.5540 0.8875 0.2729 C 0 0 0 0 0 0 -2.4745 -0.3172 0.5003 O 0 0 0 0 0 0 -1.3328 1.7589 0.2580 C 0 0 0 0 0 0 -0.0839 1.2111 -0.1101 C 0 0 0 0 0 0 1.0752 2.0124 -0.1124 C 0 0 0 0 0 0 0.9939 3.3668 0.2642 C 0 0 0 0 0 0 -0.2436 3.9157 0.6488 C 0 0 0 0 0 0 -1.4018 3.1162 0.6503 C 0 0 0 0 0 0 -0.3547 5.7406 1.1719 Br 0 0 0 0 0 0 -13.7824 8.4737 5.5152 H 0 0 0 0 0 0 -13.4833 9.3544 4.0170 H 0 0 0 0 0 0 -14.6252 7.9982 4.0411 H 0 0 0 0 0 0 -12.1978 8.2345 2.2761 H 0 0 0 0 0 0 -13.3332 6.8861 2.2999 H 0 0 0 0 0 0 -11.5001 5.3646 3.0682 H 0 0 0 0 0 0 -10.3733 6.7026 3.0456 H 0 0 0 0 0 0 -10.7250 6.9591 0.5639 H 0 0 0 0 0 0 -11.8521 5.6162 0.5859 H 0 0 0 0 0 0 -9.4565 4.6824 1.7530 H 0 0 0 0 0 0 -8.8498 2.7031 -2.0140 H 0 0 0 0 0 0 -7.0071 1.0512 -1.9605 H 0 0 0 0 0 0 -5.5098 2.8463 1.6711 H 0 0 0 0 0 0 -7.3388 4.5016 1.6112 H 0 0 0 0 0 0 -5.0137 0.1877 -0.9927 H 0 0 0 0 0 0 -5.1203 0.1728 0.7573 H 0 0 0 0 0 0 -3.6765 2.4743 -0.2778 H 0 0 0 0 0 0 -0.0165 0.1686 -0.3920 H 0 0 0 0 0 0 2.0261 1.5867 -0.3990 H 0 0 0 0 0 0 1.8799 3.9847 0.2660 H 0 0 0 0 0 0 -2.3358 3.5561 0.9669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 M END > ZINC03032346 > -16.4871 > 8.63986e-05 > 1 > ZINC03032346-3078 $$$$ ZINC03032701 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.8766 10.1003 2.5481 C 0 0 0 0 0 0 5.6237 9.3761 3.0551 C 0 0 0 0 0 0 5.3631 8.0580 2.3124 C 0 0 0 0 0 0 4.1075 7.3371 2.8241 C 0 0 0 0 0 0 3.8926 6.0937 2.0987 N 0 0 0 0 0 0 2.8886 5.2472 2.3522 C 0 0 0 0 0 0 2.0309 5.4572 3.2066 O 0 0 0 0 0 0 2.8191 4.0401 1.4648 C 0 0 0 0 0 0 3.9932 3.4073 0.9949 C 0 0 0 0 0 0 3.9012 2.2671 0.1740 C 0 0 0 0 0 0 2.6405 1.7437 -0.1685 C 0 0 0 0 0 0 1.4623 2.3499 0.3180 C 0 0 0 0 0 0 1.5601 3.4992 1.1276 C 0 0 0 0 0 0 0.2445 1.8637 0.0233 N 0 0 0 0 0 0 -0.2393 0.2305 -0.2332 S 0 0 0 0 0 0 -1.6991 0.2455 -0.0682 O 0 0 0 0 0 0 0.3913 -0.1912 -1.4926 O 0 0 0 0 0 0 0.5006 -0.6433 1.1457 C 0 0 0 0 0 0 1.6435 -1.4424 0.9433 C 0 0 0 0 0 0 2.2300 -2.1091 2.0386 C 0 0 0 0 0 0 1.6730 -1.9742 3.3266 C 0 0 0 0 0 0 0.5283 -1.1752 3.5232 C 0 0 0 0 0 0 -0.0611 -0.5071 2.4303 C 0 0 0 0 0 0 2.3939 -2.7883 4.6642 Cl 0 0 0 0 0 0 7.0348 11.0312 3.0936 H 0 0 0 0 0 0 7.7688 9.4866 2.6769 H 0 0 0 0 0 0 6.7899 10.3487 1.4898 H 0 0 0 0 0 0 4.7605 10.0346 2.9479 H 0 0 0 0 0 0 5.7295 9.1809 4.1233 H 0 0 0 0 0 0 6.2305 7.4054 2.4233 H 0 0 0 0 0 0 5.2592 8.2611 1.2454 H 0 0 0 0 0 0 3.2296 7.9758 2.7087 H 0 0 0 0 0 0 4.2030 7.1201 3.8899 H 0 0 0 0 0 0 4.5122 5.8660 1.3383 H 0 0 0 0 0 0 4.9697 3.7833 1.2648 H 0 0 0 0 0 0 4.7980 1.7901 -0.1942 H 0 0 0 0 0 0 2.5917 0.8778 -0.8125 H 0 0 0 0 0 0 0.6678 3.9770 1.5086 H 0 0 0 0 0 0 -0.5368 2.4606 0.2398 H 0 0 0 0 0 0 2.0625 -1.5381 -0.0479 H 0 0 0 0 0 0 3.1065 -2.7237 1.8932 H 0 0 0 0 0 0 0.1049 -1.0755 4.5122 H 0 0 0 0 0 0 -0.9380 0.1091 2.5666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03032701 > -22.8668 > 9.04929e-05 > 1 > ZINC03032701-3079 $$$$ ZINC03032804 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6902 9.7668 -1.2496 C 0 0 0 0 0 0 4.5987 8.8804 -0.2470 C 0 0 0 0 0 0 3.2977 8.2948 0.2580 C 0 0 0 0 0 0 3.2873 6.8529 0.0736 N 0 0 0 0 0 0 2.3310 6.0469 0.5478 C 0 0 0 0 0 0 1.3576 6.4564 1.1757 O 0 0 0 0 0 0 2.4700 4.5947 0.1936 C 0 0 0 0 0 0 3.7431 3.9856 0.0791 C 0 0 0 0 0 0 3.8546 2.6171 -0.2389 C 0 0 0 0 0 0 2.6946 1.8444 -0.4323 C 0 0 0 0 0 0 1.4180 2.4418 -0.3036 C 0 0 0 0 0 0 1.3098 3.8103 0.0120 C 0 0 0 0 0 0 0.2454 1.6692 -0.4991 N 0 0 0 0 0 0 0.2559 0.3607 -0.7898 C 0 0 0 0 0 0 -0.7862 -0.2575 -0.9835 O 0 0 0 0 0 0 1.6265 -0.3504 -0.8754 C 0 0 2 0 0 0 1.6570 -1.0300 -0.0226 H 0 0 0 0 0 0 2.7821 0.5377 -0.7382 N 0 0 0 0 0 0 1.7324 -1.1961 -2.1597 C 0 0 0 0 0 0 3.2933 -2.1352 -2.1549 S 0 0 0 0 0 0 3.1032 -3.0479 -3.7088 C 0 0 0 0 0 0 4.3307 -3.9071 -3.9408 C 0 0 0 0 0 0 5.4110 -3.4115 -4.7017 C 0 0 0 0 0 0 6.5532 -4.2097 -4.9110 C 0 0 0 0 0 0 6.6214 -5.5024 -4.3583 C 0 0 0 0 0 0 5.5482 -5.9977 -3.5939 C 0 0 0 0 0 0 4.4049 -5.2014 -3.3835 C 0 0 0 0 0 0 7.7191 -6.2679 -4.5604 F 0 0 0 0 0 0 3.8118 10.1197 -1.7711 H 0 0 0 0 0 0 5.6482 10.1548 -1.5644 H 0 0 0 0 0 0 5.5003 8.5543 0.2531 H 0 0 0 0 0 0 2.4480 8.7361 -0.2664 H 0 0 0 0 0 0 3.1842 8.5380 1.3164 H 0 0 0 0 0 0 4.0098 6.4402 -0.4934 H 0 0 0 0 0 0 4.6444 4.5568 0.2465 H 0 0 0 0 0 0 4.8317 2.1645 -0.3243 H 0 0 0 0 0 0 0.3373 4.2708 0.1175 H 0 0 0 0 0 0 -0.6510 2.1193 -0.4248 H 0 0 0 0 0 0 3.6868 0.1075 -0.8683 H 0 0 0 0 0 0 0.8989 -1.8974 -2.2276 H 0 0 0 0 0 0 1.6923 -0.5592 -3.0442 H 0 0 0 0 0 0 2.2102 -3.6725 -3.6636 H 0 0 0 0 0 0 2.9701 -2.3478 -4.5344 H 0 0 0 0 0 0 5.3696 -2.4171 -5.1218 H 0 0 0 0 0 0 7.3817 -3.8334 -5.4923 H 0 0 0 0 0 0 5.6080 -6.9879 -3.1674 H 0 0 0 0 0 0 3.5886 -5.5837 -2.7875 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03032804 > 16_S_18_19_14_17 > -3.80543 > 8.01402e-05 > 1 > 16_S_18_19_14_17 > 16_S_18_19_14_17 > ZINC03032804-3080 $$$$ ZINC03032806 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.1655 1.4420 1.1260 C 0 0 0 0 0 0 -5.1503 2.0860 0.5311 C 0 0 0 0 0 0 -3.9462 2.6400 1.2618 C 0 0 0 0 0 0 -2.7307 1.9931 0.7959 N 0 0 0 0 0 0 -1.5005 2.3502 1.1808 C 0 0 0 0 0 0 -1.2796 3.2984 1.9302 O 0 0 0 0 0 0 -0.3755 1.5645 0.5721 C 0 0 0 0 0 0 -0.5172 0.1866 0.2788 C 0 0 0 0 0 0 0.5548 -0.5394 -0.2781 C 0 0 0 0 0 0 1.7803 0.1031 -0.5340 C 0 0 0 0 0 0 1.9355 1.4764 -0.2282 C 0 0 0 0 0 0 0.8615 2.1998 0.3261 C 0 0 0 0 0 0 3.1670 2.1301 -0.4852 N 0 0 0 0 0 0 4.2427 1.5165 -0.9983 C 0 0 0 0 0 0 5.2764 2.1339 -1.2345 O 0 0 0 0 0 0 4.1419 0.0004 -1.2864 C 0 0 1 0 0 0 4.8073 -0.4786 -0.5668 H 0 0 0 0 0 0 2.8131 -0.5734 -1.0668 N 0 0 0 0 0 0 4.6568 -0.3301 -2.7011 C 0 0 0 0 0 0 4.6647 -2.1345 -2.9506 S 0 0 0 0 0 0 5.3559 -2.2065 -4.6241 C 0 0 0 0 0 0 5.4373 -3.6525 -5.0729 C 0 0 0 0 0 0 6.5697 -4.4310 -4.7520 C 0 0 0 0 0 0 6.6427 -5.7766 -5.1637 C 0 0 0 0 0 0 5.5842 -6.3490 -5.8937 C 0 0 0 0 0 0 4.4506 -5.5772 -6.2107 C 0 0 0 0 0 0 4.3752 -4.2314 -5.7998 C 0 0 0 0 0 0 5.6551 -7.6415 -6.2892 F 0 0 0 0 0 0 -6.1776 1.2745 2.1936 H 0 0 0 0 0 0 -7.0030 1.0719 0.5523 H 0 0 0 0 0 0 -5.1764 2.2377 -0.5392 H 0 0 0 0 0 0 -4.0489 2.4932 2.3388 H 0 0 0 0 0 0 -3.8873 3.7162 1.0879 H 0 0 0 0 0 0 -2.8161 1.2293 0.1456 H 0 0 0 0 0 0 -1.4423 -0.3297 0.4897 H 0 0 0 0 0 0 0.4337 -1.5901 -0.4982 H 0 0 0 0 0 0 0.9760 3.2475 0.5674 H 0 0 0 0 0 0 3.2480 3.1116 -0.2811 H 0 0 0 0 0 0 2.7048 -1.5449 -1.3216 H 0 0 0 0 0 0 4.0289 0.1405 -3.4588 H 0 0 0 0 0 0 5.6705 0.0496 -2.8393 H 0 0 0 0 0 0 4.7287 -1.6332 -5.3078 H 0 0 0 0 0 0 6.3480 -1.7535 -4.6340 H 0 0 0 0 0 0 7.3814 -4.0003 -4.1834 H 0 0 0 0 0 0 7.5076 -6.3748 -4.9183 H 0 0 0 0 0 0 3.6395 -6.0233 -6.7666 H 0 0 0 0 0 0 3.4982 -3.6478 -6.0393 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03032806 > 16_R_18_19_14_17 > -3.82023 > 5.41071e-05 > 1 > 16_R_18_19_14_17 > 16_R_18_19_14_17 > ZINC03032806-3081 $$$$ ZINC03034113 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2785 4.4367 0.8791 C 0 0 0 0 0 0 0.8928 3.8864 0.5063 C 0 0 0 0 0 0 1.0827 2.4247 0.4515 C 0 0 0 0 0 0 2.2900 1.8415 0.8944 C 0 0 0 0 0 0 2.4694 0.4463 0.8526 C 0 0 0 0 0 0 1.4435 -0.3919 0.3724 C 0 0 0 0 0 0 0.2259 0.1808 -0.0709 C 0 0 0 0 0 0 0.0548 1.5802 -0.0222 C 0 0 0 0 0 0 -0.9195 -0.6820 -0.5815 C 0 0 0 0 0 0 -0.4978 -2.1139 -0.9395 C 0 0 0 0 0 0 0.3962 -2.7146 0.1496 C 0 0 0 0 0 0 1.6818 -1.8945 0.3246 C 0 0 0 0 0 0 1.9936 4.6210 0.0950 N 0 0 0 0 0 0 2.0025 6.0094 0.0201 N 0 0 0 0 0 0 3.0334 6.6503 -0.5400 C 0 0 0 0 0 0 4.0046 6.0519 -1.0104 O 0 0 0 0 0 0 2.9697 8.1755 -0.5973 C 0 0 0 0 0 0 4.3261 8.7012 -0.6568 N 0 0 0 0 0 0 4.8485 9.5854 0.1947 C 0 0 0 0 0 0 4.1763 10.1994 1.0201 O 0 0 0 0 0 0 6.3210 9.8378 0.0418 C 0 0 0 0 0 0 7.2052 8.7998 -0.3396 C 0 0 0 0 0 0 8.5869 9.0516 -0.4610 C 0 0 0 0 0 0 9.0974 10.3355 -0.1939 C 0 0 0 0 0 0 8.2274 11.3684 0.2011 C 0 0 0 0 0 0 6.8457 11.1189 0.3236 C 0 0 0 0 0 0 10.4242 10.5746 -0.3116 F 0 0 0 0 0 0 -0.4418 5.5022 0.9010 H 0 0 0 0 0 0 -1.1097 3.8147 1.1792 H 0 0 0 0 0 0 3.0841 2.4624 1.2823 H 0 0 0 0 0 0 3.4016 0.0205 1.1942 H 0 0 0 0 0 0 -0.8748 2.0110 -0.3632 H 0 0 0 0 0 0 -1.6810 -0.7117 0.1987 H 0 0 0 0 0 0 -1.3793 -0.2050 -1.4479 H 0 0 0 0 0 0 -1.3793 -2.7344 -1.1030 H 0 0 0 0 0 0 0.0525 -2.1026 -1.8814 H 0 0 0 0 0 0 -0.1544 -2.7268 1.0913 H 0 0 0 0 0 0 0.6418 -3.7521 -0.0792 H 0 0 0 0 0 0 2.2023 -2.2118 1.2291 H 0 0 0 0 0 0 2.3563 -2.0935 -0.5091 H 0 0 0 0 0 0 2.8051 4.1555 -0.3015 H 0 0 0 0 0 0 1.2079 6.4784 0.4274 H 0 0 0 0 0 0 2.4269 8.4794 -1.4922 H 0 0 0 0 0 0 2.4202 8.5571 0.2653 H 0 0 0 0 0 0 4.9554 8.2094 -1.2739 H 0 0 0 0 0 0 6.8367 7.8015 -0.5297 H 0 0 0 0 0 0 9.2613 8.2601 -0.7530 H 0 0 0 0 0 0 8.6239 12.3502 0.4134 H 0 0 0 0 0 0 6.1831 11.9144 0.6357 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03034113 > -27.1593 > 9.57726e-05 > 1 > ZINC03034113-3082 $$$$ ZINC03034134 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.5774 -0.2967 -0.1779 C 0 0 0 0 0 0 2.4756 1.0736 0.1793 O 0 0 0 0 0 0 1.2920 1.7276 -0.0835 C 0 0 0 0 0 0 0.1445 1.1090 -0.6395 C 0 0 0 0 0 0 -1.0278 1.8555 -0.8675 C 0 0 0 0 0 0 -1.0686 3.2249 -0.5477 C 0 0 0 0 0 0 0.0697 3.8564 -0.0024 C 0 0 0 0 0 0 1.2394 3.0996 0.2330 C 0 0 0 0 0 0 0.0202 5.2414 0.3396 N 0 0 0 0 0 0 -0.8232 5.6748 1.3751 C 0 0 0 0 0 0 -0.7741 7.0081 1.5299 C 0 0 0 0 0 0 0.3162 7.7850 0.3936 S 0 0 0 0 0 0 0.7042 6.2315 -0.3160 C 0 0 0 0 0 0 1.7456 6.1035 -1.6149 S 0 0 0 0 0 0 -1.4856 7.8441 2.5067 C 0 0 0 0 0 0 -2.2397 7.3855 3.3643 O 0 0 0 0 0 0 -1.2329 9.1589 2.3755 N 0 0 0 0 0 0 -1.7048 10.2835 3.1041 C 0 0 0 0 0 0 -2.6277 10.2233 4.1763 C 0 0 0 0 0 0 -3.0419 11.3927 4.8427 C 0 0 0 0 0 0 -2.5201 12.6391 4.4231 C 0 0 0 0 0 0 -1.6035 12.7064 3.3575 C 0 0 0 0 0 0 -1.1883 11.5299 2.6886 C 0 0 0 0 0 0 -0.2940 11.5163 1.6354 O 0 0 0 0 0 0 0.2463 12.7544 1.1962 C 0 0 0 0 0 0 -3.9423 11.2381 5.8741 O 0 0 0 0 0 0 -4.3776 12.3980 6.5677 C 0 0 0 0 0 0 -1.5762 4.7897 2.1352 N 0 0 0 0 0 0 3.5751 -0.6593 0.0690 H 0 0 0 0 0 0 1.8597 -0.9062 0.3727 H 0 0 0 0 0 0 2.4299 -0.4416 -1.2490 H 0 0 0 0 0 0 0.1369 0.0614 -0.8980 H 0 0 0 0 0 0 -1.8986 1.3755 -1.2895 H 0 0 0 0 0 0 -1.9727 3.7919 -0.7208 H 0 0 0 0 0 0 2.1128 3.5715 0.6592 H 0 0 0 0 0 0 -0.5920 9.4100 1.6383 H 0 0 0 0 0 0 -3.0414 9.2866 4.5149 H 0 0 0 0 0 0 -2.8080 13.5615 4.9031 H 0 0 0 0 0 0 -1.2336 13.6789 3.0729 H 0 0 0 0 0 0 -0.5351 13.4263 0.8386 H 0 0 0 0 0 0 0.8126 13.2461 1.9884 H 0 0 0 0 0 0 0.9301 12.5745 0.3666 H 0 0 0 0 0 0 -5.0806 12.1071 7.3482 H 0 0 0 0 0 0 -3.5441 12.9107 7.0496 H 0 0 0 0 0 0 -4.8934 13.0908 5.9015 H 0 0 0 0 0 0 -1.4910 3.7853 2.0415 H 0 0 0 0 0 0 -2.1258 5.1235 2.9226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03034134 > 64.9219 > 9.04577e-05 > 1 > ZINC03034134-3083 $$$$ ZINC03034371 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1990 17.0368 5.4652 C 0 0 0 0 0 0 -3.0421 15.8638 5.9727 C 0 0 0 0 0 0 -2.6442 14.6798 5.3034 O 0 0 0 0 0 0 -3.2571 13.5164 5.5969 C 0 0 0 0 0 0 -4.1624 13.4164 6.4267 O 0 0 0 0 0 0 -2.7260 12.3635 4.8120 C 0 0 0 0 0 0 -3.2700 11.0764 5.0189 C 0 0 0 0 0 0 -2.7918 9.9657 4.2966 C 0 0 0 0 0 0 -1.7486 10.1216 3.3536 C 0 0 0 0 0 0 -1.2128 11.4080 3.1355 C 0 0 0 0 0 0 -1.6915 12.5178 3.8590 C 0 0 0 0 0 0 -1.2264 9.0575 2.5687 N 0 0 0 0 0 0 -1.2680 7.7278 2.7851 C 0 0 0 0 0 0 -1.7892 7.2278 3.7821 O 0 0 0 0 0 0 -0.6175 6.9345 1.7332 C 0 0 0 0 0 0 -0.4964 5.5997 1.6453 C 0 0 0 0 0 0 0.2122 5.2173 0.4949 N 0 0 0 0 0 0 0.6218 6.2457 -0.3128 C 0 0 0 0 0 0 1.4347 6.1765 -1.7692 S 0 0 0 0 0 0 0.1367 7.7755 0.3896 S 0 0 0 0 0 0 0.4054 3.8325 0.2078 C 0 0 0 0 0 0 -0.7038 3.0157 -0.0991 C 0 0 0 0 0 0 -0.5175 1.6466 -0.3633 C 0 0 0 0 0 0 0.7732 1.0848 -0.3165 C 0 0 0 0 0 0 1.8951 1.8909 -0.0001 C 0 0 0 0 0 0 1.6963 3.2608 0.2628 C 0 0 0 0 0 0 3.1892 1.4247 0.0751 O 0 0 0 0 0 0 3.4289 0.0604 -0.2368 C 0 0 0 0 0 0 -0.9706 4.6724 2.5635 N 0 0 0 0 0 0 -1.1386 16.8678 5.6540 H 0 0 0 0 0 0 -2.3319 17.1799 4.3926 H 0 0 0 0 0 0 -2.4841 17.9630 5.9641 H 0 0 0 0 0 0 -4.1009 16.0542 5.7906 H 0 0 0 0 0 0 -2.9103 15.7430 7.0490 H 0 0 0 0 0 0 -4.0653 10.9331 5.7374 H 0 0 0 0 0 0 -3.2492 9.0048 4.4798 H 0 0 0 0 0 0 -0.4220 11.5583 2.4150 H 0 0 0 0 0 0 -1.2539 13.4879 3.6721 H 0 0 0 0 0 0 -0.7067 9.3357 1.7533 H 0 0 0 0 0 0 -1.6976 3.4402 -0.1323 H 0 0 0 0 0 0 -1.3673 1.0243 -0.6032 H 0 0 0 0 0 0 0.8756 0.0312 -0.5253 H 0 0 0 0 0 0 2.5508 3.8753 0.5066 H 0 0 0 0 0 0 2.9128 -0.6036 0.4577 H 0 0 0 0 0 0 3.1242 -0.1747 -1.2576 H 0 0 0 0 0 0 4.4964 -0.1444 -0.1565 H 0 0 0 0 0 0 -0.7576 3.6848 2.4965 H 0 0 0 0 0 0 -1.4198 4.9780 3.4228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03034371 > 69.9555 > 8.29933e-05 > 1 > ZINC03034371-3084 $$$$ ZINC03037047 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.3872 -0.2455 -1.7869 C 0 0 0 0 0 0 -3.8857 -0.6070 -0.3797 C 0 0 1 0 0 0 -3.7649 -1.6916 -0.3264 H 0 0 0 0 0 0 -2.5339 0.0331 -0.1038 C 0 0 0 0 0 0 -2.4281 1.4231 0.1265 C 0 0 0 0 0 0 -1.1732 2.0056 0.3889 C 0 0 0 0 0 0 -0.0139 1.2086 0.4238 C 0 0 0 0 0 0 -0.1104 -0.1836 0.1650 C 0 0 0 0 0 0 -1.3689 -0.7625 -0.0858 C 0 0 0 0 0 0 1.0047 -0.9899 0.1618 O 0 0 0 0 0 0 2.2381 -0.2858 0.0693 C 0 0 0 0 0 0 2.2309 0.8937 1.0543 C 0 0 0 0 0 0 1.1959 1.8039 0.6990 O 0 0 0 0 0 0 -4.8524 -0.2052 0.6340 N 0 0 0 0 0 0 -5.9520 -0.8903 0.9806 C 0 0 0 0 0 0 -6.2614 -1.9379 0.4186 O 0 0 0 0 0 0 -6.7042 -0.2524 2.0616 C 0 0 0 0 0 0 -6.8473 1.0960 2.0796 C 0 0 0 0 0 0 -7.6464 1.7811 3.0867 C 0 0 0 0 0 0 -7.7628 2.9991 3.1509 O 0 0 0 0 0 0 -8.2683 0.9895 3.9757 N 0 0 0 0 0 0 -8.8310 1.4592 4.6671 H 0 0 0 0 0 0 -8.1699 -0.4212 4.0345 C 0 0 0 0 0 0 -7.3726 -1.1034 3.0854 C 0 0 0 0 0 0 -7.2477 -2.5113 3.2009 C 0 0 0 0 0 0 -7.9258 -3.2118 4.2166 C 0 0 0 0 0 0 -8.7312 -2.5189 5.1380 C 0 0 0 0 0 0 -8.8516 -1.1202 5.0510 C 0 0 0 0 0 0 -7.7483 -5.1006 4.3506 Br 0 0 0 0 0 0 -4.5356 0.8285 -1.9000 H 0 0 0 0 0 0 -3.6715 -0.5628 -2.5459 H 0 0 0 0 0 0 -5.3345 -0.7388 -2.0078 H 0 0 0 0 0 0 -3.3061 2.0517 0.0958 H 0 0 0 0 0 0 -1.0959 3.0677 0.5696 H 0 0 0 0 0 0 -1.4303 -1.8250 -0.2708 H 0 0 0 0 0 0 3.0538 -0.9705 0.3017 H 0 0 0 0 0 0 2.3900 0.0634 -0.9531 H 0 0 0 0 0 0 2.0821 0.5441 2.0770 H 0 0 0 0 0 0 3.1863 1.4176 1.0273 H 0 0 0 0 0 0 -4.6256 0.6124 1.1763 H 0 0 0 0 0 0 -6.4051 1.7131 1.3113 H 0 0 0 0 0 0 -6.6362 -3.0848 2.5213 H 0 0 0 0 0 0 -9.2479 -3.0634 5.9147 H 0 0 0 0 0 0 -9.4621 -0.5945 5.7708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03037047 > 2_S_14_4_1_3 > -18.9816 > 6.44835e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03037047-3085 $$$$ ZINC03037062 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4889 -7.3316 1.6169 C 0 0 0 0 0 0 -3.0090 -7.0279 1.8560 C 0 0 0 0 0 0 -2.5288 -6.2670 0.7586 O 0 0 0 0 0 0 -1.2052 -5.8770 0.7499 C 0 0 0 0 0 0 -0.2893 -6.1845 1.7870 C 0 0 0 0 0 0 1.0471 -5.7514 1.7150 C 0 0 0 0 0 0 1.4891 -5.0040 0.6077 C 0 0 0 0 0 0 0.5850 -4.7021 -0.4318 C 0 0 0 0 0 0 -0.7643 -5.1309 -0.3677 C 0 0 0 0 0 0 -1.6969 -4.8612 -1.3482 O 0 0 0 0 0 0 -1.2947 -4.1055 -2.4804 C 0 0 0 0 0 0 2.9287 -4.5288 0.5326 C 0 0 0 0 0 0 3.0037 -3.1151 0.2009 N 0 0 0 0 0 0 4.1220 -2.4846 -0.1795 C 0 0 0 0 0 0 5.1954 -3.0773 -0.2497 O 0 0 0 0 0 0 3.9051 -1.0725 -0.4968 C 0 0 0 0 0 0 2.7827 -0.6946 -1.1577 C 0 0 0 0 0 0 2.5480 0.6824 -1.5710 C 0 0 0 0 0 0 1.5301 1.0579 -2.1402 O 0 0 0 0 0 0 3.5318 1.5519 -1.2887 N 0 0 0 0 0 0 3.3777 2.5033 -1.5827 H 0 0 0 0 0 0 4.7296 1.2469 -0.5992 C 0 0 0 0 0 0 4.9633 -0.0786 -0.1626 C 0 0 0 0 0 0 6.1461 -0.3448 0.5730 C 0 0 0 0 0 0 7.0759 0.6797 0.8338 C 0 0 0 0 0 0 6.8367 1.9868 0.3733 C 0 0 0 0 0 0 5.6598 2.2740 -0.3414 C 0 0 0 0 0 0 8.6578 0.2997 1.8187 Br 0 0 0 0 0 0 -4.9063 -7.9170 2.4360 H 0 0 0 0 0 0 -5.0660 -6.4105 1.5325 H 0 0 0 0 0 0 -4.6255 -7.8968 0.6948 H 0 0 0 0 0 0 -2.4529 -7.9624 1.9447 H 0 0 0 0 0 0 -2.8953 -6.4692 2.7863 H 0 0 0 0 0 0 -0.5889 -6.7532 2.6532 H 0 0 0 0 0 0 1.7284 -5.9955 2.5176 H 0 0 0 0 0 0 0.9499 -4.1426 -1.2787 H 0 0 0 0 0 0 -2.1473 -3.9785 -3.1474 H 0 0 0 0 0 0 -0.9495 -3.1109 -2.1949 H 0 0 0 0 0 0 -0.5109 -4.6153 -3.0421 H 0 0 0 0 0 0 3.4514 -5.1201 -0.2221 H 0 0 0 0 0 0 3.4409 -4.7007 1.4808 H 0 0 0 0 0 0 2.1551 -2.5780 0.2829 H 0 0 0 0 0 0 2.0343 -1.4184 -1.4452 H 0 0 0 0 0 0 6.3696 -1.3302 0.9519 H 0 0 0 0 0 0 7.5546 2.7675 0.5778 H 0 0 0 0 0 0 5.4781 3.2835 -0.6804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03037062 > -19.0864 > 0.000114062 > 1 > ZINC03037062-3086 $$$$ ZINC03037064 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.0306 7.5719 0.2478 C 0 0 0 0 0 0 10.6054 6.7958 -0.8615 O 0 0 0 0 0 0 9.4862 6.0012 -0.7196 C 0 0 0 0 0 0 8.7245 5.9263 0.4733 C 0 0 0 0 0 0 7.5927 5.0949 0.5501 C 0 0 0 0 0 0 7.2043 4.3272 -0.5635 C 0 0 0 0 0 0 7.9576 4.3946 -1.7526 C 0 0 0 0 0 0 9.1007 5.2288 -1.8401 C 0 0 0 0 0 0 9.8795 5.3392 -2.9738 O 0 0 0 0 0 0 9.5476 4.5493 -4.1050 C 0 0 0 0 0 0 5.9862 3.4275 -0.4823 C 0 0 0 0 0 0 6.3542 1.9978 -0.0613 C 0 0 0 0 0 0 5.1694 1.1519 0.0104 N 0 0 0 0 0 0 5.1978 -0.1479 0.3375 C 0 0 0 0 0 0 6.2547 -0.7170 0.5959 O 0 0 0 0 0 0 3.8719 -0.7669 0.3519 C 0 0 0 0 0 0 2.8125 -0.0820 0.8496 C 0 0 0 0 0 0 1.4853 -0.6727 0.9601 C 0 0 0 0 0 0 0.5016 -0.0654 1.3659 O 0 0 0 0 0 0 1.3841 -1.9561 0.5775 N 0 0 0 0 0 0 0.4704 -2.3720 0.6643 H 0 0 0 0 0 0 2.4321 -2.7422 0.0421 C 0 0 0 0 0 0 3.7207 -2.1767 -0.1055 C 0 0 0 0 0 0 4.7381 -2.9688 -0.6961 C 0 0 0 0 0 0 4.4766 -4.2932 -1.0956 C 0 0 0 0 0 0 3.1952 -4.8454 -0.9208 C 0 0 0 0 0 0 2.1683 -4.0687 -0.3546 C 0 0 0 0 0 0 5.8565 -5.3391 -1.8824 Br 0 0 0 0 0 0 11.9246 8.1311 -0.0278 H 0 0 0 0 0 0 10.2690 8.2942 0.5445 H 0 0 0 0 0 0 11.2864 6.9419 1.1008 H 0 0 0 0 0 0 8.9893 6.4991 1.3480 H 0 0 0 0 0 0 7.0275 5.0503 1.4700 H 0 0 0 0 0 0 7.6418 3.7942 -2.5913 H 0 0 0 0 0 0 9.5888 3.4840 -3.8738 H 0 0 0 0 0 0 8.5584 4.8002 -4.4899 H 0 0 0 0 0 0 10.2681 4.7414 -4.8999 H 0 0 0 0 0 0 5.4894 3.4197 -1.4536 H 0 0 0 0 0 0 5.2747 3.8578 0.2240 H 0 0 0 0 0 0 6.8496 2.0077 0.9116 H 0 0 0 0 0 0 7.0634 1.5672 -0.7710 H 0 0 0 0 0 0 4.2755 1.5587 -0.2139 H 0 0 0 0 0 0 2.9273 0.9224 1.2295 H 0 0 0 0 0 0 5.7347 -2.5865 -0.8556 H 0 0 0 0 0 0 3.0024 -5.8622 -1.2301 H 0 0 0 0 0 0 1.1835 -4.4967 -0.2358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03037064 > -8.98696 > 9.52132e-05 > 1 > ZINC03037064-3087 $$$$ ZINC03037077 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.0386 3.3965 -6.8788 C 0 0 0 0 0 0 -7.7404 3.0433 -6.4244 O 0 0 0 0 0 0 -6.7317 3.1877 -7.3760 C 0 0 0 0 0 0 -5.9121 1.8946 -7.3569 C 0 0 0 0 0 0 -5.3729 1.6902 -6.0250 N 0 0 0 0 0 0 -4.5829 0.6764 -5.6728 C 0 0 0 0 0 0 -4.2683 -0.2258 -6.4460 O 0 0 0 0 0 0 -4.1548 0.6541 -4.2346 C 0 0 0 0 0 0 -3.9455 1.8513 -3.5141 C 0 0 0 0 0 0 -3.5398 1.8006 -2.1679 C 0 0 0 0 0 0 -3.3220 0.5624 -1.5341 C 0 0 0 0 0 0 -3.4844 -0.6502 -2.2577 C 0 0 0 0 0 0 -3.9153 -0.5829 -3.5991 C 0 0 0 0 0 0 -3.2992 -1.8887 -1.7417 N 0 0 0 0 0 0 -2.4475 -2.3338 -0.7352 C 0 0 0 0 0 0 -2.6196 -3.5550 -0.2024 C 0 0 0 0 0 0 -1.2364 -1.5455 -0.4205 C 0 0 0 0 0 0 0.0350 -2.1512 -0.5294 C 0 0 0 0 0 0 1.2049 -1.4295 -0.2244 C 0 0 0 0 0 0 1.1174 -0.0905 0.1995 C 0 0 0 0 0 0 -0.1431 0.5239 0.3197 C 0 0 0 0 0 0 -1.3101 -0.2036 0.0158 C 0 0 0 0 0 0 -2.8720 0.5772 0.1680 S 0 0 0 0 0 0 2.7474 -2.1867 -0.3701 Cl 0 0 0 0 0 0 -5.8640 4.2223 -7.0389 O 0 0 0 0 0 0 -6.4321 5.5201 -7.1043 C 0 0 0 0 0 0 -9.7531 3.2828 -6.0635 H 0 0 0 0 0 0 -9.0831 4.4307 -7.2209 H 0 0 0 0 0 0 -9.3572 2.7458 -7.6943 H 0 0 0 0 0 0 -7.1290 3.3529 -8.3817 H 0 0 0 0 0 0 -5.1060 1.9685 -8.0887 H 0 0 0 0 0 0 -6.5524 1.0579 -7.6402 H 0 0 0 0 0 0 -5.6440 2.3774 -5.3384 H 0 0 0 0 0 0 -4.0929 2.8135 -3.9836 H 0 0 0 0 0 0 -3.4001 2.7165 -1.6128 H 0 0 0 0 0 0 -4.0534 -1.4924 -4.1669 H 0 0 0 0 0 0 -3.8543 -2.6022 -2.1879 H 0 0 0 0 0 0 -1.9285 -3.9474 0.5304 H 0 0 0 0 0 0 -3.4580 -4.1806 -0.4708 H 0 0 0 0 0 0 0.1159 -3.1760 -0.8590 H 0 0 0 0 0 0 2.0156 0.4619 0.4328 H 0 0 0 0 0 0 -0.2171 1.5501 0.6473 H 0 0 0 0 0 0 -5.6611 6.2639 -6.9034 H 0 0 0 0 0 0 -6.8478 5.7266 -8.0914 H 0 0 0 0 0 0 -7.2149 5.6478 -6.3561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03037077 > -11.1505 > 5.53872e-05 > 1 > ZINC03037077-3088 $$$$ ZINC03042932 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.5196 2.4962 -1.8358 C 0 0 0 0 0 0 9.9865 1.0736 -1.4975 C 0 0 0 0 0 0 9.6396 0.6851 -0.1264 N 0 0 0 0 0 0 8.6102 -0.3552 -0.0541 C 0 0 0 0 0 0 7.1922 0.2369 -0.0121 C 0 0 0 0 0 0 6.1141 -0.8455 0.1328 C 0 0 0 0 0 0 4.7840 -0.2531 0.1718 N 0 0 0 0 0 0 3.6595 -0.9585 0.3359 C 0 0 0 0 0 0 3.6442 -2.1828 0.4355 O 0 0 0 0 0 0 2.3847 -0.1662 0.3098 C 0 0 0 0 0 0 2.3282 1.1492 0.8274 C 0 0 0 0 0 0 1.1158 1.8658 0.8113 C 0 0 0 0 0 0 -0.0464 1.2741 0.2839 C 0 0 0 0 0 0 -0.0076 -0.0457 -0.2242 C 0 0 0 0 0 0 1.2082 -0.7594 -0.1978 C 0 0 0 0 0 0 -1.1572 -0.7046 -0.7305 N 0 0 0 0 0 0 -2.3372 -0.1618 -1.0629 C 0 0 0 0 0 0 -3.2495 -0.8732 -1.4705 O 0 0 0 0 0 0 -2.5434 1.3536 -0.9777 C 0 0 0 0 0 0 -1.5508 2.1826 0.2924 S 0 0 0 0 0 0 10.2401 1.2126 0.9803 C 0 0 0 0 0 0 9.6914 1.0229 2.2740 C 0 0 0 0 0 0 10.3102 1.5658 3.4169 C 0 0 0 0 0 0 11.4948 2.3120 3.2917 C 0 0 0 0 0 0 12.0559 2.5127 2.0187 C 0 0 0 0 0 0 11.4348 1.9689 0.8775 C 0 0 0 0 0 0 8.4390 2.5923 -1.7352 H 0 0 0 0 0 0 9.9793 3.2408 -1.1863 H 0 0 0 0 0 0 9.7792 2.7521 -2.8631 H 0 0 0 0 0 0 11.0611 0.9758 -1.6534 H 0 0 0 0 0 0 9.5372 0.3879 -2.2169 H 0 0 0 0 0 0 8.7833 -0.9914 0.8146 H 0 0 0 0 0 0 8.6981 -1.0311 -0.9059 H 0 0 0 0 0 0 7.0149 0.8067 -0.9246 H 0 0 0 0 0 0 7.1136 0.9446 0.8137 H 0 0 0 0 0 0 6.2791 -1.4213 1.0456 H 0 0 0 0 0 0 6.1700 -1.5491 -0.7000 H 0 0 0 0 0 0 4.6974 0.7418 0.0414 H 0 0 0 0 0 0 3.2045 1.6140 1.2554 H 0 0 0 0 0 0 1.0730 2.8683 1.2118 H 0 0 0 0 0 0 1.2512 -1.7741 -0.5697 H 0 0 0 0 0 0 -1.0933 -1.6999 -0.8715 H 0 0 0 0 0 0 -2.2916 1.7806 -1.9481 H 0 0 0 0 0 0 -3.5974 1.5683 -0.7999 H 0 0 0 0 0 0 8.7799 0.4660 2.4201 H 0 0 0 0 0 0 9.8721 1.4089 4.3916 H 0 0 0 0 0 0 11.9708 2.7286 4.1679 H 0 0 0 0 0 0 12.9665 3.0841 1.9142 H 0 0 0 0 0 0 11.9046 2.1462 -0.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03042932 > -4.26937 > 4.91796e-05 > 1 > ZINC03042932-3089 $$$$ ZINC03043520 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 15.5197 6.3727 0.8227 C 0 0 0 0 0 0 14.2203 5.8062 0.7947 O 0 0 0 0 0 0 13.2425 6.7060 0.3028 C 0 0 0 0 0 0 11.8833 5.9979 0.3171 C 0 0 0 0 0 0 10.7494 6.8921 -0.2047 C 0 0 0 0 0 0 9.4733 6.1903 -0.1782 N 0 0 0 0 0 0 8.3261 6.7132 -0.6250 C 0 0 0 0 0 0 8.2403 7.8538 -1.0748 O 0 0 0 0 0 0 7.1148 5.8400 -0.4685 C 0 0 0 0 0 0 5.8590 6.4273 -0.2023 C 0 0 0 0 0 0 4.7097 5.6265 -0.0577 C 0 0 0 0 0 0 4.8033 4.2225 -0.1874 C 0 0 0 0 0 0 6.0535 3.6316 -0.4790 C 0 0 0 0 0 0 7.2008 4.4362 -0.6212 C 0 0 0 0 0 0 3.6376 3.4071 -0.0404 N 0 0 0 0 0 0 2.9231 3.1810 -1.1855 C 0 0 0 0 0 0 3.2419 3.6189 -2.2951 O 0 0 0 0 0 0 1.6828 2.3433 -1.0660 C 0 0 0 0 0 0 0.8657 2.0508 -2.1801 C 0 0 0 0 0 0 -0.2895 1.2594 -2.0163 C 0 0 0 0 0 0 -0.6288 0.7603 -0.7423 C 0 0 0 0 0 0 0.1850 1.0507 0.3707 C 0 0 0 0 0 0 1.3378 1.8429 0.1969 C 0 0 0 0 0 0 2.1768 2.1557 1.2796 N 0 0 0 0 0 0 1.9361 1.7975 2.1926 H 0 0 0 0 0 0 3.3038 2.9103 1.2099 C 0 0 0 0 0 0 4.1354 3.1327 2.6415 S 0 0 0 0 0 0 15.8459 6.6637 -0.1767 H 0 0 0 0 0 0 15.5554 7.2487 1.4717 H 0 0 0 0 0 0 16.2302 5.6410 1.2076 H 0 0 0 0 0 0 13.4951 7.0171 -0.7124 H 0 0 0 0 0 0 13.2078 7.6014 0.9258 H 0 0 0 0 0 0 11.6623 5.6763 1.3358 H 0 0 0 0 0 0 11.9490 5.0931 -0.2884 H 0 0 0 0 0 0 10.9624 7.2128 -1.2264 H 0 0 0 0 0 0 10.6717 7.7969 0.4012 H 0 0 0 0 0 0 9.4326 5.2716 0.2333 H 0 0 0 0 0 0 5.7792 7.5012 -0.1051 H 0 0 0 0 0 0 3.7594 6.0950 0.1533 H 0 0 0 0 0 0 6.1356 2.5607 -0.5954 H 0 0 0 0 0 0 8.1430 3.9651 -0.8594 H 0 0 0 0 0 0 1.1242 2.4331 -3.1582 H 0 0 0 0 0 0 -0.9151 1.0358 -2.8691 H 0 0 0 0 0 0 -1.5151 0.1540 -0.6198 H 0 0 0 0 0 0 -0.0823 0.6643 1.3439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03043520 > 22.5736 > 7.8574e-05 > 1 > ZINC03043520-3090 $$$$ ZINC03043522 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3673 6.7803 8.8477 C 0 0 0 0 0 0 -2.7170 5.4170 8.6839 O 0 0 0 0 0 0 -2.5148 4.6554 9.8627 C 0 0 0 0 0 0 -2.9401 3.1973 9.6075 C 0 0 0 0 0 0 -2.2820 2.6320 8.3980 N 0 0 0 0 0 0 -3.0166 2.6684 7.2413 C 0 0 0 0 0 0 -4.1925 3.0392 7.1716 O 0 0 0 0 0 0 -2.3376 2.2081 5.9835 C 0 0 0 0 0 0 -2.9865 2.2295 4.7301 C 0 0 0 0 0 0 -2.3078 1.7831 3.5775 C 0 0 0 0 0 0 -0.9718 1.3218 3.6673 C 0 0 0 0 0 0 -0.3355 1.2891 4.9274 C 0 0 0 0 0 0 -1.0227 1.7363 6.0724 C 0 0 0 0 0 0 -0.4144 1.7206 7.3376 N 0 0 0 0 0 0 0.5296 1.3689 7.4097 H 0 0 0 0 0 0 -0.9855 2.1490 8.4926 C 0 0 0 0 0 0 -0.0387 2.0246 9.8633 S 0 0 0 0 0 0 -0.2367 0.8260 2.4565 C 0 0 0 0 0 0 0.6347 -0.0351 2.5504 O 0 0 0 0 0 0 -0.5443 1.4291 1.3052 N 0 0 0 0 0 0 0.0775 1.1174 0.0296 C 0 0 0 0 0 0 -0.6627 1.7769 -1.1191 C 0 0 0 0 0 0 -2.0512 1.5754 -1.2772 C 0 0 0 0 0 0 -2.7403 2.1920 -2.3396 C 0 0 0 0 0 0 -2.0444 3.0116 -3.2489 C 0 0 0 0 0 0 -0.6589 3.2125 -3.0969 C 0 0 0 0 0 0 0.0311 2.5958 -2.0349 C 0 0 0 0 0 0 -2.9699 7.2524 9.6248 H 0 0 0 0 0 0 -1.3132 6.8896 9.1063 H 0 0 0 0 0 0 -2.5419 7.3172 7.9153 H 0 0 0 0 0 0 -3.1026 5.0691 10.6837 H 0 0 0 0 0 0 -1.4676 4.7106 10.1622 H 0 0 0 0 0 0 -4.0285 3.1684 9.5372 H 0 0 0 0 0 0 -2.7461 2.5913 10.4928 H 0 0 0 0 0 0 -4.0060 2.5830 4.6549 H 0 0 0 0 0 0 -2.8287 1.7893 2.6306 H 0 0 0 0 0 0 0.6782 0.9192 5.0027 H 0 0 0 0 0 0 -1.2261 2.1702 1.3192 H 0 0 0 0 0 0 0.0816 0.0373 -0.1305 H 0 0 0 0 0 0 1.1203 1.4384 0.0502 H 0 0 0 0 0 0 -2.5908 0.9410 -0.5886 H 0 0 0 0 0 0 -3.8025 2.0339 -2.4599 H 0 0 0 0 0 0 -2.5726 3.4838 -4.0649 H 0 0 0 0 0 0 -0.1249 3.8397 -3.7963 H 0 0 0 0 0 0 1.0943 2.7572 -1.9277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03043522 > -16.0447 > 6.41429e-05 > 1 > ZINC03043522-3091 $$$$ ZINC03043549 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7001 10.5214 -3.5003 C 0 0 0 0 0 0 1.4642 9.9989 -2.2045 O 0 0 0 0 0 0 2.2963 10.5860 -1.2181 C 0 0 0 0 0 0 1.9651 9.9758 0.1566 C 0 0 0 0 0 0 2.0206 8.4886 0.1298 N 0 0 0 0 0 0 0.8227 7.8452 -0.0429 C 0 0 0 0 0 0 -0.2757 8.4089 -0.0716 O 0 0 0 0 0 0 0.8618 6.3509 -0.1863 C 0 0 0 0 0 0 -0.3038 5.5889 -0.4170 C 0 0 0 0 0 0 -0.2159 4.1872 -0.5429 C 0 0 0 0 0 0 1.0360 3.5353 -0.4270 C 0 0 0 0 0 0 2.1990 4.3065 -0.2112 C 0 0 0 0 0 0 2.1005 5.7061 -0.0901 C 0 0 0 0 0 0 3.2386 6.4987 0.1283 N 0 0 0 0 0 0 4.1349 6.0385 0.1995 H 0 0 0 0 0 0 3.2480 7.8520 0.2378 C 0 0 0 0 0 0 4.7428 8.5518 0.4961 S 0 0 0 0 0 0 1.1550 2.0464 -0.5747 C 0 0 0 0 0 0 2.1824 1.5318 -1.0099 O 0 0 0 0 0 0 0.1101 1.3365 -0.1395 N 0 0 0 0 0 0 0.0440 -0.1151 -0.1544 C 0 0 0 0 0 0 -1.3515 -0.5911 0.0829 C 0 0 0 0 0 0 -2.4907 -0.2235 -0.5887 C 0 0 0 0 0 0 -3.6641 -0.8673 -0.0973 C 0 0 0 0 0 0 -3.4037 -1.7178 0.9446 C 0 0 0 0 0 0 -1.7078 -1.7471 1.3410 S 0 0 0 0 0 0 1.5070 11.5944 -3.5350 H 0 0 0 0 0 0 2.7274 10.3393 -3.8188 H 0 0 0 0 0 0 1.0357 10.0375 -4.2162 H 0 0 0 0 0 0 2.1386 11.6652 -1.1870 H 0 0 0 0 0 0 3.3438 10.4249 -1.4753 H 0 0 0 0 0 0 0.9871 10.3474 0.4664 H 0 0 0 0 0 0 2.6257 10.3907 0.9182 H 0 0 0 0 0 0 -1.2628 6.0812 -0.5052 H 0 0 0 0 0 0 -1.1168 3.6239 -0.7405 H 0 0 0 0 0 0 3.1595 3.8137 -0.1425 H 0 0 0 0 0 0 -0.6676 1.8320 0.2644 H 0 0 0 0 0 0 0.4004 -0.4950 -1.1139 H 0 0 0 0 0 0 0.7180 -0.5098 0.6075 H 0 0 0 0 0 0 -2.5209 0.4759 -1.4120 H 0 0 0 0 0 0 -4.6422 -0.6874 -0.5208 H 0 0 0 0 0 0 -4.0982 -2.3313 1.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03043549 > -18.5345 > 6.33225e-05 > 1 > ZINC03043549-3092 $$$$ ZINC03043594 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.7010 2.1557 -3.0586 C 0 0 0 0 0 0 3.6821 1.1211 -2.0870 O 0 0 0 0 0 0 4.1802 -0.1192 -2.4278 C 0 0 0 0 0 0 4.6943 -0.4163 -3.7162 C 0 0 0 0 0 0 5.2016 -1.6947 -4.0126 C 0 0 0 0 0 0 5.2065 -2.6947 -3.0262 C 0 0 0 0 0 0 4.7000 -2.4137 -1.7455 C 0 0 0 0 0 0 4.1776 -1.1381 -1.4386 C 0 0 0 0 0 0 3.6469 -0.8972 -0.0190 C 0 0 0 0 0 0 2.3495 -0.1711 0.0946 N 0 0 0 0 0 0 2.4052 1.0772 0.6572 C 0 0 0 0 0 0 3.3986 1.5469 1.2213 O 0 0 0 0 0 0 1.1709 1.9278 0.5659 C 0 0 0 0 0 0 1.1307 3.2477 1.0649 C 0 0 0 0 0 0 -0.0511 4.0084 0.9505 C 0 0 0 0 0 0 -1.1978 3.4597 0.3263 C 0 0 0 0 0 0 -1.1538 2.1333 -0.1557 C 0 0 0 0 0 0 0.0309 1.3819 -0.0351 C 0 0 0 0 0 0 0.1045 0.0604 -0.5019 N 0 0 0 0 0 0 -0.7259 -0.3539 -0.9005 H 0 0 0 0 0 0 1.2005 -0.7389 -0.4375 C 0 0 0 0 0 0 0.9831 -2.3081 -0.9671 S 0 0 0 0 0 0 -2.4714 4.2451 0.2093 C 0 0 0 0 0 0 -3.5645 3.6841 0.2048 O 0 0 0 0 0 0 -2.3257 5.5639 0.0405 N 0 0 0 0 0 0 -3.4341 6.4850 -0.1493 C 0 0 0 0 0 0 -2.9377 7.9147 -0.1375 C 0 0 0 0 0 0 -3.0456 8.7612 -1.1724 C 0 0 0 0 0 0 3.2841 3.0631 -2.6217 H 0 0 0 0 0 0 4.7183 2.3824 -3.3805 H 0 0 0 0 0 0 3.0926 1.8986 -3.9265 H 0 0 0 0 0 0 4.7138 0.3218 -4.5023 H 0 0 0 0 0 0 5.5885 -1.9075 -4.9984 H 0 0 0 0 0 0 5.5947 -3.6777 -3.2508 H 0 0 0 0 0 0 4.7032 -3.1927 -0.9971 H 0 0 0 0 0 0 4.4677 -0.4199 0.5172 H 0 0 0 0 0 0 3.5398 -1.8541 0.4938 H 0 0 0 0 0 0 2.0042 3.6734 1.5398 H 0 0 0 0 0 0 -0.0696 5.0093 1.3577 H 0 0 0 0 0 0 -2.0346 1.7038 -0.6139 H 0 0 0 0 0 0 -1.3886 5.9285 -0.0125 H 0 0 0 0 0 0 -3.9382 6.2606 -1.0913 H 0 0 0 0 0 0 -4.1690 6.3560 0.6478 H 0 0 0 0 0 0 -2.4762 8.2571 0.7785 H 0 0 0 0 0 0 -2.6764 9.7744 -1.1042 H 0 0 0 0 0 0 -3.5041 8.4576 -2.1029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03043594 > -6.87907 > 8.14967e-05 > 1 > ZINC03043594-3093 $$$$ ZINC03043603 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0949 6.7585 1.7768 C 0 0 0 0 0 0 -3.6217 6.4406 0.3518 C 0 0 0 0 0 0 -3.2274 7.7144 -0.4110 C 0 0 0 0 0 0 -2.4967 5.5129 0.4049 N 0 0 0 0 0 0 -2.2175 4.5788 -0.5144 C 0 0 0 0 0 0 -2.9094 4.3782 -1.5099 O 0 0 0 0 0 0 -1.0273 3.7150 -0.2156 C 0 0 0 0 0 0 0.1095 4.2366 0.4483 C 0 0 0 0 0 0 1.2252 3.4130 0.7042 C 0 0 0 0 0 0 1.2164 2.0642 0.2880 C 0 0 0 0 0 0 0.0986 1.5561 -0.3839 C 0 0 0 0 0 0 -1.0216 2.3692 -0.6424 C 0 0 0 0 0 0 0.1296 0.2116 -0.7854 N 0 0 0 0 0 0 -0.6841 -0.1700 -1.2460 H 0 0 0 0 0 0 1.1644 -0.6460 -0.5899 C 0 0 0 0 0 0 0.8971 -2.2239 -1.0686 S 0 0 0 0 0 0 2.2979 -0.1199 0.0132 N 0 0 0 0 0 0 2.3819 1.1478 0.5265 C 0 0 0 0 0 0 3.3481 1.5832 1.1610 O 0 0 0 0 0 0 3.5556 -0.9205 0.0359 C 0 0 0 0 0 0 4.1821 -1.2550 -1.3246 C 0 0 0 0 0 0 4.6647 -2.5662 -1.5293 C 0 0 0 0 0 0 5.2535 -2.9336 -2.7516 C 0 0 0 0 0 0 5.3722 -1.9854 -3.7811 C 0 0 0 0 0 0 4.9055 -0.6725 -3.5859 C 0 0 0 0 0 0 4.3088 -0.2885 -2.3576 C 0 0 0 0 0 0 3.8470 0.9886 -2.1156 O 0 0 0 0 0 0 3.9413 1.9574 -3.1488 C 0 0 0 0 0 0 -3.3152 7.2466 2.3626 H 0 0 0 0 0 0 -4.9590 7.4239 1.7601 H 0 0 0 0 0 0 -4.3950 5.8523 2.3045 H 0 0 0 0 0 0 -4.4519 5.9658 -0.1768 H 0 0 0 0 0 0 -2.9278 7.4824 -1.4342 H 0 0 0 0 0 0 -4.0650 8.4102 -0.4701 H 0 0 0 0 0 0 -2.3978 8.2331 0.0703 H 0 0 0 0 0 0 -1.8928 5.5501 1.2098 H 0 0 0 0 0 0 0.1436 5.2727 0.7537 H 0 0 0 0 0 0 2.0914 3.8174 1.2103 H 0 0 0 0 0 0 -1.8807 1.9734 -1.1674 H 0 0 0 0 0 0 4.3580 -0.4645 0.6166 H 0 0 0 0 0 0 3.3526 -1.8456 0.5771 H 0 0 0 0 0 0 4.5734 -3.3058 -0.7472 H 0 0 0 0 0 0 5.6104 -3.9427 -2.8987 H 0 0 0 0 0 0 5.8230 -2.2643 -4.7222 H 0 0 0 0 0 0 5.0216 0.0239 -4.4012 H 0 0 0 0 0 0 3.5193 2.8981 -2.7954 H 0 0 0 0 0 0 4.9794 2.1454 -3.4257 H 0 0 0 0 0 0 3.3773 1.6548 -4.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03043603 > -3.76078 > 8.80951e-05 > 1 > ZINC03043603-3094 $$$$ ZINC03043605 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.8304 -2.1559 0.3737 C 0 0 0 0 0 0 0.8991 -0.6471 0.2602 C 0 0 0 0 0 0 -0.0938 0.0550 -0.4531 C 0 0 0 0 0 0 -0.0282 1.4576 -0.5629 C 0 0 0 0 0 0 1.0304 2.1678 0.0406 C 0 0 0 0 0 0 2.0265 1.4628 0.7498 C 0 0 0 0 0 0 1.9612 0.0603 0.8590 C 0 0 0 0 0 0 1.0982 3.6794 -0.0694 C 0 0 0 0 0 0 1.1991 4.2977 1.2414 N 0 0 0 0 0 0 1.4785 5.5880 1.4428 C 0 0 0 0 0 0 1.6439 6.3899 0.5266 O 0 0 0 0 0 0 1.5002 6.0327 2.8760 C 0 0 0 0 0 0 1.9317 5.1639 3.9079 C 0 0 0 0 0 0 1.9603 5.6064 5.2464 C 0 0 0 0 0 0 1.5674 6.9249 5.5621 C 0 0 0 0 0 0 1.1570 7.7869 4.5384 C 0 0 0 0 0 0 1.1238 7.3549 3.1985 C 0 0 0 0 0 0 0.7835 9.0938 4.8902 N 0 0 0 0 0 0 0.4990 9.7240 4.1540 H 0 0 0 0 0 0 0.7620 9.5953 6.1518 C 0 0 0 0 0 0 0.2706 11.1855 6.2954 S 0 0 0 0 0 0 1.1524 8.7331 7.1655 N 0 0 0 0 0 0 1.5834 7.4467 6.9701 C 0 0 0 0 0 0 1.9909 6.7024 7.8674 O 0 0 0 0 0 0 1.0718 9.1870 8.5807 C 0 0 0 0 0 0 -0.3552 9.0544 9.1447 C 0 0 0 0 0 0 -0.8231 7.7327 8.9334 O 0 0 0 0 0 0 -2.1275 7.5262 9.4467 C 0 0 0 0 0 0 1.3577 -2.6198 -0.4601 H 0 0 0 0 0 0 1.2870 -2.4985 1.3027 H 0 0 0 0 0 0 -0.2039 -2.5010 0.3611 H 0 0 0 0 0 0 -0.9090 -0.4790 -0.9201 H 0 0 0 0 0 0 -0.7965 1.9831 -1.1116 H 0 0 0 0 0 0 2.8490 1.9948 1.2059 H 0 0 0 0 0 0 2.7316 -0.4697 1.4008 H 0 0 0 0 0 0 1.9642 3.9481 -0.6775 H 0 0 0 0 0 0 0.2173 4.0677 -0.5834 H 0 0 0 0 0 0 1.0140 3.7159 2.0423 H 0 0 0 0 0 0 2.2548 4.1570 3.6845 H 0 0 0 0 0 0 2.2885 4.9375 6.0306 H 0 0 0 0 0 0 0.8121 8.0271 2.4104 H 0 0 0 0 0 0 1.7474 8.6306 9.2322 H 0 0 0 0 0 0 1.4254 10.2118 8.6966 H 0 0 0 0 0 0 -0.3497 9.2857 10.2111 H 0 0 0 0 0 0 -1.0315 9.7654 8.6689 H 0 0 0 0 0 0 -2.8503 8.1876 8.9671 H 0 0 0 0 0 0 -2.4363 6.4980 9.2581 H 0 0 0 0 0 0 -2.1595 7.6941 10.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03043605 > -18.0606 > 7.50615e-05 > 1 > ZINC03043605-3095 $$$$ ZINC03043607 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2854 11.8291 -1.8847 C 0 0 0 0 0 0 2.3361 10.3082 -1.7076 C 0 0 0 0 0 0 2.1292 9.8832 -0.2393 C 0 0 0 0 0 0 2.1812 8.4055 -0.0684 N 0 0 0 0 0 0 0.9872 7.7466 -0.2022 C 0 0 0 0 0 0 -0.0820 8.3020 -0.4729 O 0 0 0 0 0 0 0.9965 6.2581 -0.0090 C 0 0 0 0 0 0 -0.1800 5.4831 -0.0944 C 0 0 0 0 0 0 -0.1185 4.0871 0.0945 C 0 0 0 0 0 0 1.1208 3.4541 0.3588 C 0 0 0 0 0 0 2.2904 4.2390 0.4571 C 0 0 0 0 0 0 2.2177 5.6327 0.2691 C 0 0 0 0 0 0 3.3643 6.4387 0.3551 N 0 0 0 0 0 0 4.2487 5.9922 0.5523 H 0 0 0 0 0 0 3.3959 7.7866 0.1936 C 0 0 0 0 0 0 4.8995 8.5003 0.3273 S 0 0 0 0 0 0 1.2052 1.9715 0.5784 C 0 0 0 0 0 0 2.0779 1.4846 1.2938 O 0 0 0 0 0 0 0.3232 1.2398 -0.1064 N 0 0 0 0 0 0 0.2013 -0.2085 -0.0692 C 0 0 0 0 0 0 -1.2530 -0.6629 -0.0879 C 0 0 0 0 0 0 -1.6814 -1.6033 0.8736 C 0 0 0 0 0 0 -3.0133 -2.0538 0.8894 C 0 0 0 0 0 0 -3.9263 -1.5664 -0.0612 C 0 0 0 0 0 0 -3.5083 -0.6312 -1.0263 C 0 0 0 0 0 0 -2.1676 -0.1686 -1.0541 C 0 0 0 0 0 0 -1.7026 0.7473 -1.9775 O 0 0 0 0 0 0 -2.5890 1.1953 -2.9936 C 0 0 0 0 0 0 1.3228 12.2318 -1.5680 H 0 0 0 0 0 0 3.0641 12.3199 -1.2998 H 0 0 0 0 0 0 2.4328 12.1043 -2.9293 H 0 0 0 0 0 0 3.2963 9.9418 -2.0733 H 0 0 0 0 0 0 1.5715 9.8520 -2.3382 H 0 0 0 0 0 0 1.1770 10.2847 0.1140 H 0 0 0 0 0 0 2.8456 10.3963 0.4026 H 0 0 0 0 0 0 -1.1294 5.9594 -0.2980 H 0 0 0 0 0 0 -1.0327 3.5118 0.0446 H 0 0 0 0 0 0 3.2353 3.7607 0.6776 H 0 0 0 0 0 0 -0.3269 1.7138 -0.7155 H 0 0 0 0 0 0 0.7064 -0.6226 -0.9423 H 0 0 0 0 0 0 0.7079 -0.6180 0.8069 H 0 0 0 0 0 0 -0.9877 -1.9835 1.6097 H 0 0 0 0 0 0 -3.3336 -2.7723 1.6305 H 0 0 0 0 0 0 -4.9504 -1.9106 -0.0509 H 0 0 0 0 0 0 -4.2429 -0.2842 -1.7363 H 0 0 0 0 0 0 -2.9512 0.3657 -3.6024 H 0 0 0 0 0 0 -3.4385 1.7346 -2.5724 H 0 0 0 0 0 0 -2.0600 1.8815 -3.6550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03043607 > 0.598008 > 0.000102284 > 1 > ZINC03043607-3096 $$$$ ZINC03043618 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1627 2.0568 -0.1084 C 0 0 0 0 0 0 -0.0784 1.3756 -0.1628 O 0 0 0 0 0 0 0.0585 -0.0269 -0.0106 C 0 0 0 0 0 0 -1.3367 -0.6777 -0.0399 C 0 0 0 0 0 0 -2.1186 -0.2498 -1.2317 N 0 0 0 0 0 0 -1.7619 -0.8506 -2.4079 C 0 0 0 0 0 0 -0.9013 -1.7327 -2.4980 O 0 0 0 0 0 0 -2.4696 -0.4028 -3.6534 C 0 0 0 0 0 0 -2.1731 -0.9457 -4.9220 C 0 0 0 0 0 0 -2.8637 -0.4872 -6.0628 C 0 0 0 0 0 0 -3.8630 0.5092 -5.9422 C 0 0 0 0 0 0 -4.1422 1.0576 -4.6712 C 0 0 0 0 0 0 -3.4457 0.5939 -3.5386 C 0 0 0 0 0 0 -3.7066 1.1135 -2.2603 N 0 0 0 0 0 0 -4.4057 1.8367 -2.1700 H 0 0 0 0 0 0 -3.0943 0.7299 -1.1102 C 0 0 0 0 0 0 -3.6326 1.4889 0.2767 S 0 0 0 0 0 0 -4.5976 1.0244 -7.1453 C 0 0 0 0 0 0 -5.0248 2.1755 -7.1850 O 0 0 0 0 0 0 -4.8104 0.1350 -8.1190 N 0 0 0 0 0 0 -5.5334 0.4289 -9.3450 C 0 0 0 0 0 0 -5.3629 -0.6794 -10.3684 C 0 0 0 0 0 0 -4.0705 -1.1148 -10.7356 C 0 0 0 0 0 0 -3.9130 -2.1456 -11.6832 C 0 0 0 0 0 0 -5.0442 -2.7445 -12.2683 C 0 0 0 0 0 0 -6.3339 -2.3115 -11.9076 C 0 0 0 0 0 0 -6.4943 -1.2802 -10.9607 C 0 0 0 0 0 0 -4.8918 -3.7353 -13.1772 F 0 0 0 0 0 0 1.6566 1.9020 0.8517 H 0 0 0 0 0 0 1.8307 1.7253 -0.9044 H 0 0 0 0 0 0 0.9976 3.1272 -0.2319 H 0 0 0 0 0 0 0.6903 -0.4252 -0.8060 H 0 0 0 0 0 0 0.5515 -0.2594 0.9347 H 0 0 0 0 0 0 -1.2229 -1.7635 -0.0318 H 0 0 0 0 0 0 -1.8345 -0.4845 0.9084 H 0 0 0 0 0 0 -1.4112 -1.7070 -5.0204 H 0 0 0 0 0 0 -2.6076 -0.9001 -7.0282 H 0 0 0 0 0 0 -4.8908 1.8329 -4.5777 H 0 0 0 0 0 0 -4.4840 -0.8079 -7.9839 H 0 0 0 0 0 0 -6.5890 0.5778 -9.1112 H 0 0 0 0 0 0 -5.1710 1.3635 -9.7783 H 0 0 0 0 0 0 -3.1955 -0.6547 -10.2990 H 0 0 0 0 0 0 -2.9259 -2.4791 -11.9680 H 0 0 0 0 0 0 -7.1980 -2.7737 -12.3616 H 0 0 0 0 0 0 -7.4899 -0.9566 -10.6928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03043618 > -16.8046 > 8.58485e-05 > 1 > ZINC03043618-3097 $$$$ ZINC03043668 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.5693 1.6673 10.2395 C 0 0 0 0 0 0 -7.2987 1.9485 9.9143 C 0 0 0 0 0 0 -6.2647 0.9098 9.5366 C 0 0 0 0 0 0 -5.7997 1.1309 8.1772 N 0 0 0 0 0 0 -4.7903 0.4573 7.6148 C 0 0 0 0 0 0 -4.1680 -0.4291 8.1949 O 0 0 0 0 0 0 -4.5063 0.7895 6.1788 C 0 0 0 0 0 0 -4.6893 2.1015 5.6780 C 0 0 0 0 0 0 -4.4005 2.3964 4.3296 C 0 0 0 0 0 0 -3.9147 1.3835 3.4751 C 0 0 0 0 0 0 -3.7170 0.0921 3.9768 C 0 0 0 0 0 0 -4.0051 -0.2137 5.3208 C 0 0 0 0 0 0 -3.2202 -0.8843 3.0989 N 0 0 0 0 0 0 -3.0700 -1.8167 3.4579 H 0 0 0 0 0 0 -2.8965 -0.6839 1.7951 C 0 0 0 0 0 0 -2.3157 -2.0230 0.9852 S 0 0 0 0 0 0 -3.0927 0.5980 1.3006 N 0 0 0 0 0 0 -3.5925 1.6431 2.0322 C 0 0 0 0 0 0 -3.8086 2.7689 1.5725 O 0 0 0 0 0 0 -2.6586 0.9427 -0.0807 C 0 0 0 0 0 0 -1.3592 1.7398 -0.1285 C 0 0 0 0 0 0 -1.3800 3.1125 -0.4919 C 0 0 0 0 0 0 -0.1875 3.8706 -0.5297 C 0 0 0 0 0 0 1.0113 3.2212 -0.1980 C 0 0 0 0 0 0 1.0377 1.8883 0.1550 C 0 0 0 0 0 0 -0.1319 1.1137 0.2003 C 0 0 0 0 0 0 2.3138 1.5149 0.4262 O 0 0 0 0 0 0 3.0993 2.6621 0.2274 C 0 0 0 0 0 0 2.2697 3.7274 -0.1597 O 0 0 0 0 0 0 -8.9373 0.6511 10.2459 H 0 0 0 0 0 0 -9.2628 2.4519 10.5058 H 0 0 0 0 0 0 -6.9670 2.9776 9.9234 H 0 0 0 0 0 0 -6.6811 -0.0958 9.6212 H 0 0 0 0 0 0 -5.4267 0.9709 10.2338 H 0 0 0 0 0 0 -6.3003 1.7904 7.6041 H 0 0 0 0 0 0 -5.0389 2.8950 6.3231 H 0 0 0 0 0 0 -4.5433 3.4003 3.9532 H 0 0 0 0 0 0 -3.8442 -1.2117 5.7061 H 0 0 0 0 0 0 -3.4449 1.5223 -0.5691 H 0 0 0 0 0 0 -2.5521 0.0920 -0.7516 H 0 0 0 0 0 0 -2.3175 3.5941 -0.7315 H 0 0 0 0 0 0 -0.1955 4.9156 -0.8009 H 0 0 0 0 0 0 -0.0821 0.0707 0.4747 H 0 0 0 0 0 0 3.8353 2.4694 -0.5541 H 0 0 0 0 0 0 3.6148 2.9174 1.1539 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03043668 > 1.44774 > 6.81601e-05 > 1 > ZINC03043668-3098 $$$$ ZINC03043680 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0217 2.4159 11.5209 C 0 0 0 0 0 0 -3.5563 1.9331 10.1435 C 0 0 0 0 0 0 -4.4043 2.5252 8.9991 C 0 0 0 0 0 0 -3.9525 2.0531 7.6618 N 0 0 0 0 0 0 -2.9897 2.8152 7.0534 C 0 0 0 0 0 0 -2.4853 3.8228 7.5577 O 0 0 0 0 0 0 -2.5319 2.3856 5.6897 C 0 0 0 0 0 0 -1.5527 3.1009 4.9673 C 0 0 0 0 0 0 -1.1551 2.6545 3.6905 C 0 0 0 0 0 0 -1.7482 1.5049 3.1179 C 0 0 0 0 0 0 -2.7043 0.7771 3.8588 C 0 0 0 0 0 0 -3.0931 1.2292 5.1346 C 0 0 0 0 0 0 -4.0503 0.5350 5.8917 N 0 0 0 0 0 0 -4.4440 -0.3122 5.5075 H 0 0 0 0 0 0 -4.4969 0.8959 7.1222 C 0 0 0 0 0 0 -5.6373 -0.1142 7.8050 S 0 0 0 0 0 0 -1.3192 0.9917 1.7717 C 0 0 0 0 0 0 -0.8828 -0.1568 1.7097 O 0 0 0 0 0 0 -1.4334 1.8008 0.6861 N 0 0 0 0 0 0 -2.1724 3.0764 0.6675 C 0 0 0 0 0 0 -3.6933 2.8773 0.7994 C 0 0 0 0 0 0 -4.3272 4.1210 0.5979 O 0 0 0 0 0 0 -0.9889 1.3359 -0.6385 C 0 0 0 0 0 0 -2.0668 0.5796 -1.4007 C 0 0 0 0 0 0 -2.2729 -0.7979 -1.1740 C 0 0 0 0 0 0 -3.2826 -1.4879 -1.8723 C 0 0 0 0 0 0 -4.0904 -0.8046 -2.8014 C 0 0 0 0 0 0 -3.8868 0.5692 -3.0330 C 0 0 0 0 0 0 -2.8767 1.2595 -2.3354 C 0 0 0 0 0 0 -3.9551 3.5012 11.6025 H 0 0 0 0 0 0 -5.0559 2.1270 11.7111 H 0 0 0 0 0 0 -3.4070 1.9856 12.3120 H 0 0 0 0 0 0 -3.5987 0.8434 10.1181 H 0 0 0 0 0 0 -2.5081 2.2040 10.0083 H 0 0 0 0 0 0 -4.3703 3.6150 9.0617 H 0 0 0 0 0 0 -5.4608 2.3192 9.1721 H 0 0 0 0 0 0 -1.1011 3.9858 5.3952 H 0 0 0 0 0 0 -0.3868 3.1958 3.1558 H 0 0 0 0 0 0 -3.1294 -0.1244 3.4385 H 0 0 0 0 0 0 -1.8112 3.7591 1.4339 H 0 0 0 0 0 0 -1.9786 3.6002 -0.2692 H 0 0 0 0 0 0 -4.0624 2.1662 0.0592 H 0 0 0 0 0 0 -3.9670 2.4939 1.7826 H 0 0 0 0 0 0 -5.2655 4.0006 0.6363 H 0 0 0 0 0 0 -0.1138 0.6895 -0.5428 H 0 0 0 0 0 0 -0.6366 2.1733 -1.2418 H 0 0 0 0 0 0 -1.6572 -1.3324 -0.4640 H 0 0 0 0 0 0 -3.4350 -2.5429 -1.6956 H 0 0 0 0 0 0 -4.8636 -1.3352 -3.3382 H 0 0 0 0 0 0 -4.5048 1.0937 -3.7475 H 0 0 0 0 0 0 -2.7312 2.3148 -2.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03043680 > 21.8801 > 9.12585e-05 > 1 > ZINC03043680-3099 $$$$ ZINC03043685 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.0886 7.4013 9.4686 C 0 0 0 0 0 0 -0.7944 7.6346 8.9410 O 0 0 0 0 0 0 -0.3416 8.9588 9.1693 C 0 0 0 0 0 0 1.0756 9.1207 8.5885 C 0 0 0 0 0 0 1.1429 8.6921 7.1647 N 0 0 0 0 0 0 1.5883 7.4152 6.9415 C 0 0 0 0 0 0 2.0189 6.6616 7.8200 O 0 0 0 0 0 0 1.5602 6.9172 5.5251 C 0 0 0 0 0 0 1.9664 5.6098 5.1817 C 0 0 0 0 0 0 1.9256 5.1896 3.8363 C 0 0 0 0 0 0 1.4684 6.0698 2.8253 C 0 0 0 0 0 0 1.0787 7.3811 3.1754 C 0 0 0 0 0 0 1.1243 7.7908 4.5219 C 0 0 0 0 0 0 0.7380 9.0863 4.9011 N 0 0 0 0 0 0 0.4349 9.7250 4.1798 H 0 0 0 0 0 0 0.7268 9.5658 6.1713 C 0 0 0 0 0 0 0.2165 11.1466 6.3488 S 0 0 0 0 0 0 1.4333 5.6493 1.3851 C 0 0 0 0 0 0 1.5783 6.4678 0.4804 O 0 0 0 0 0 0 1.1677 4.3590 1.1653 N 0 0 0 0 0 0 1.0572 3.7621 -0.1549 C 0 0 0 0 0 0 1.0571 2.2468 -0.0749 C 0 0 0 0 0 0 0.0118 1.5032 -0.6580 C 0 0 0 0 0 0 0.0128 0.0975 -0.5750 C 0 0 0 0 0 0 1.0519 -0.5878 0.0849 C 0 0 0 0 0 0 2.1031 0.1636 0.6668 C 0 0 0 0 0 0 2.1034 1.5700 0.5859 C 0 0 0 0 0 0 0.9697 -1.9625 0.1166 O 0 0 0 0 0 0 2.0100 -2.6816 0.7623 C 0 0 0 0 0 0 -2.8269 8.0611 9.0108 H 0 0 0 0 0 0 -2.3861 6.3724 9.2660 H 0 0 0 0 0 0 -2.1077 7.5498 10.5491 H 0 0 0 0 0 0 -0.3244 9.1715 10.2394 H 0 0 0 0 0 0 -1.0338 9.6686 8.7152 H 0 0 0 0 0 0 1.7677 8.5627 9.2211 H 0 0 0 0 0 0 1.4168 10.1482 8.7172 H 0 0 0 0 0 0 2.3142 4.9324 5.9499 H 0 0 0 0 0 0 2.2592 4.1912 3.5916 H 0 0 0 0 0 0 0.7473 8.0623 2.4032 H 0 0 0 0 0 0 0.9985 3.7633 1.9594 H 0 0 0 0 0 0 1.8934 4.0791 -0.7815 H 0 0 0 0 0 0 0.1467 4.1224 -0.6366 H 0 0 0 0 0 0 -0.7976 2.0031 -1.1702 H 0 0 0 0 0 0 -0.7924 -0.4662 -1.0233 H 0 0 0 0 0 0 2.9229 -0.3159 1.1790 H 0 0 0 0 0 0 2.9163 2.1280 1.0280 H 0 0 0 0 0 0 1.8029 -3.7497 0.6970 H 0 0 0 0 0 0 2.9742 -2.5032 0.2842 H 0 0 0 0 0 0 2.0764 -2.4230 1.8199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03043685 > -15.6429 > 7.95353e-05 > 1 > ZINC03043685-3100 $$$$ ZINC03043687 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5210 9.8938 -3.8970 C 0 0 0 0 0 0 1.3462 9.5866 -2.5248 O 0 0 0 0 0 0 2.2000 10.3427 -1.6824 C 0 0 0 0 0 0 1.9328 9.9653 -0.2133 C 0 0 0 0 0 0 2.0151 8.4952 0.0049 N 0 0 0 0 0 0 0.8235 7.8178 -0.0079 C 0 0 0 0 0 0 -0.2852 8.3558 -0.0888 O 0 0 0 0 0 0 0.8847 6.3213 0.1000 C 0 0 0 0 0 0 -0.2763 5.5192 0.0698 C 0 0 0 0 0 0 -0.1672 4.1176 0.1774 C 0 0 0 0 0 0 1.1040 3.5062 0.3055 C 0 0 0 0 0 0 2.2591 4.3170 0.3510 C 0 0 0 0 0 0 2.1387 5.7159 0.2439 C 0 0 0 0 0 0 3.2694 6.5474 0.2808 N 0 0 0 0 0 0 4.1753 6.1165 0.3979 H 0 0 0 0 0 0 3.2575 7.9002 0.1655 C 0 0 0 0 0 0 4.7481 8.6511 0.2397 S 0 0 0 0 0 0 1.2405 2.0170 0.4358 C 0 0 0 0 0 0 2.1799 1.5166 1.0504 O 0 0 0 0 0 0 0.3223 1.2992 -0.2151 N 0 0 0 0 0 0 0.2361 -0.1517 -0.2493 C 0 0 0 0 0 0 -1.2041 -0.6440 -0.1762 C 0 0 0 0 0 0 -1.5287 -1.6518 0.7573 C 0 0 0 0 0 0 -2.8441 -2.1390 0.8556 C 0 0 0 0 0 0 -3.8448 -1.6208 0.0161 C 0 0 0 0 0 0 -3.5309 -0.6183 -0.9205 C 0 0 0 0 0 0 -2.2081 -0.1180 -1.0307 C 0 0 0 0 0 0 -1.8434 0.8636 -1.9314 O 0 0 0 0 0 0 -2.8263 1.3590 -2.8299 C 0 0 0 0 0 0 1.3002 10.9428 -4.0984 H 0 0 0 0 0 0 2.5400 9.6809 -4.2229 H 0 0 0 0 0 0 0.8427 9.2869 -4.4968 H 0 0 0 0 0 0 2.0199 11.4095 -1.8241 H 0 0 0 0 0 0 3.2408 10.1578 -1.9506 H 0 0 0 0 0 0 0.9607 10.3713 0.0703 H 0 0 0 0 0 0 2.6141 10.5089 0.4417 H 0 0 0 0 0 0 -1.2498 5.9797 -0.0304 H 0 0 0 0 0 0 -1.0689 3.5211 0.1706 H 0 0 0 0 0 0 3.2298 3.8542 0.4678 H 0 0 0 0 0 0 -0.3860 1.7879 -0.7423 H 0 0 0 0 0 0 0.6772 -0.5042 -1.1821 H 0 0 0 0 0 0 0.8220 -0.5938 0.5589 H 0 0 0 0 0 0 -0.7670 -2.0561 1.4085 H 0 0 0 0 0 0 -3.0844 -2.9090 1.5748 H 0 0 0 0 0 0 -4.8564 -1.9930 0.0899 H 0 0 0 0 0 0 -4.3303 -0.2501 -1.5445 H 0 0 0 0 0 0 -3.6437 1.8470 -2.2975 H 0 0 0 0 0 0 -2.3720 2.1017 -3.4855 H 0 0 0 0 0 0 -3.2272 0.5647 -3.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03043687 > -12.8495 > 9.9485e-05 > 1 > ZINC03043687-3101 $$$$ ZINC03043698 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7659 0.1965 -2.3860 C 0 0 0 0 0 0 -2.1083 1.3205 -1.5902 O 0 0 0 0 0 0 -1.1309 1.8932 -0.8012 C 0 0 0 0 0 0 0.2012 1.4190 -0.7268 C 0 0 0 0 0 0 1.1519 2.0638 0.0900 C 0 0 0 0 0 0 0.7601 3.1818 0.8618 C 0 0 0 0 0 0 -0.5666 3.6732 0.8024 C 0 0 0 0 0 0 -1.4997 3.0213 -0.0358 C 0 0 0 0 0 0 -2.7929 3.4718 -0.0981 O 0 0 0 0 0 0 -2.9603 4.5656 -0.9836 C 0 0 0 0 0 0 -1.0149 4.7601 1.5263 O 0 0 0 0 0 0 -0.0819 5.4685 2.3288 C 0 0 0 0 0 0 2.4642 1.5164 0.1301 N 0 0 0 0 0 0 3.6230 2.1439 0.3905 C 0 0 0 0 0 0 3.7220 3.3479 0.6233 O 0 0 0 0 0 0 4.8834 1.2697 0.3561 C 0 0 0 0 0 0 6.0698 2.0610 -0.0679 N 0 0 0 0 0 0 6.8429 2.5619 0.9439 C 0 0 0 0 0 0 6.6169 2.3745 2.1429 O 0 0 0 0 0 0 8.0384 3.3797 0.5507 C 0 0 0 0 0 0 8.8695 4.0014 1.5083 C 0 0 0 0 0 0 9.9837 4.7562 1.0879 C 0 0 0 0 0 0 10.2685 4.8895 -0.2864 C 0 0 0 0 0 0 9.4407 4.2696 -1.2434 C 0 0 0 0 0 0 8.3286 3.5178 -0.8133 C 0 0 0 0 0 0 7.4781 2.8826 -1.7338 N 0 0 0 0 0 0 7.6872 2.9712 -2.7177 H 0 0 0 0 0 0 6.3724 2.1615 -1.4168 C 0 0 0 0 0 0 5.5325 1.4982 -2.7004 S 0 0 0 0 0 0 -0.9851 0.4411 -3.1073 H 0 0 0 0 0 0 -1.4425 -0.6440 -1.7706 H 0 0 0 0 0 0 -2.6430 -0.1255 -2.9473 H 0 0 0 0 0 0 0.5126 0.5622 -1.3029 H 0 0 0 0 0 0 1.4829 3.6529 1.5081 H 0 0 0 0 0 0 -2.3843 5.4344 -0.6625 H 0 0 0 0 0 0 -2.6561 4.3002 -1.9971 H 0 0 0 0 0 0 -4.0110 4.8531 -1.0131 H 0 0 0 0 0 0 -0.5831 6.3134 2.8008 H 0 0 0 0 0 0 0.3193 4.8384 3.1236 H 0 0 0 0 0 0 0.7400 5.8653 1.7310 H 0 0 0 0 0 0 2.5487 0.5541 -0.1556 H 0 0 0 0 0 0 4.9971 0.8343 1.3501 H 0 0 0 0 0 0 4.7237 0.3908 -0.2678 H 0 0 0 0 0 0 8.6515 3.9010 2.5627 H 0 0 0 0 0 0 10.6188 5.2335 1.8209 H 0 0 0 0 0 0 11.1225 5.4695 -0.6056 H 0 0 0 0 0 0 9.6651 4.3778 -2.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03043698 > -9.99949 > 9.6645e-05 > 1 > ZINC03043698-3102 $$$$ ZINC03043737 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6256 14.3128 0.0982 C 0 0 0 0 0 0 -0.2750 12.8252 0.2685 C 0 0 0 0 0 0 -1.6970 12.0806 -1.6382 C 0 0 0 0 0 0 -2.1408 10.7071 -2.1322 C 0 0 0 0 0 0 -1.2718 9.7735 -1.3041 C 0 0 0 0 0 0 -1.2177 10.4545 0.0722 C 0 0 1 0 0 0 -2.1312 10.1680 0.5973 H 0 0 0 0 0 0 -0.0241 10.0287 0.9726 C 0 0 0 0 0 0 0.0453 8.5835 1.1714 N 0 0 0 0 0 0 0.7623 7.7515 0.4052 C 0 0 0 0 0 0 1.3956 8.1428 -0.5714 O 0 0 0 0 0 0 0.8007 6.3222 0.8553 C 0 0 0 0 0 0 1.9725 5.5601 0.6592 C 0 0 0 0 0 0 2.0302 4.2167 1.0764 C 0 0 0 0 0 0 0.9073 3.6156 1.6880 C 0 0 0 0 0 0 -0.2781 4.3654 1.8589 C 0 0 0 0 0 0 -0.3314 5.7100 1.4432 C 0 0 0 0 0 0 0.9680 2.2541 2.1210 N 0 0 0 0 0 0 0.6155 1.3180 1.1872 C 0 0 0 0 0 0 0.2292 1.5980 0.0479 O 0 0 0 0 0 0 0.7005 -0.1238 1.5953 C 0 0 0 0 0 0 0.3729 -1.1740 0.7098 C 0 0 0 0 0 0 0.4699 -2.5128 1.1412 C 0 0 0 0 0 0 0.8930 -2.8030 2.4541 C 0 0 0 0 0 0 1.2201 -1.7569 3.3394 C 0 0 0 0 0 0 1.1204 -0.4216 2.8993 C 0 0 0 0 0 0 1.4361 0.6515 3.7504 N 0 0 0 0 0 0 1.7364 0.4425 4.6920 H 0 0 0 0 0 0 1.3732 1.9661 3.4151 C 0 0 0 0 0 0 1.7848 3.0634 4.6067 S 0 0 0 0 0 0 -0.7441 14.5958 -0.9485 H 0 0 0 0 0 0 -1.5423 14.5782 0.6267 H 0 0 0 0 0 0 0.1704 14.9399 0.5038 H 0 0 0 0 0 0 -0.0814 12.6599 1.3288 H 0 0 0 0 0 0 0.6523 12.6013 -0.2631 H 0 0 0 0 0 0 -2.4598 12.8441 -1.8002 H 0 0 0 0 0 0 -0.8078 12.3818 -2.1968 H 0 0 0 0 0 0 -3.1968 10.5394 -1.9120 H 0 0 0 0 0 0 -1.9987 10.5756 -3.2065 H 0 0 0 0 0 0 -0.2757 9.7254 -1.7479 H 0 0 0 0 0 0 -1.6635 8.7555 -1.2636 H 0 0 0 0 0 0 -0.1141 10.4757 1.9632 H 0 0 0 0 0 0 0.9250 10.3790 0.5603 H 0 0 0 0 0 0 -0.3607 8.1761 2.0019 H 0 0 0 0 0 0 2.8377 6.0089 0.1909 H 0 0 0 0 0 0 2.9394 3.6515 0.9279 H 0 0 0 0 0 0 -1.1467 3.9088 2.3117 H 0 0 0 0 0 0 -1.2535 6.2554 1.5741 H 0 0 0 0 0 0 0.0489 -0.9547 -0.2984 H 0 0 0 0 0 0 0.2201 -3.3176 0.4637 H 0 0 0 0 0 0 0.9668 -3.8305 2.7813 H 0 0 0 0 0 0 1.5439 -1.9894 4.3440 H 0 0 0 0 0 0 -1.3660 11.9220 -0.1966 N 0 3 1 0 0 0 -2.1937 12.1970 0.3148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 53 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03043737 > 6_S_53_8_5_7 > 53_S_6_3_2_54 > 67.9809 > 6.46846e-05 > 1 > 6_S_53_8_5_7 > 53_S_6_3_2_54 > 6_S_53_8_5_7 > 53_S_6_3_2_54 > ZINC03043737-3103 $$$$ ZINC03043759 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.8574 2.7038 11.8094 C 0 0 0 0 0 0 -7.7377 1.7290 11.4259 C 0 0 0 0 0 0 -7.2536 1.9254 9.9822 C 0 0 0 0 0 0 -6.1323 0.9468 9.6036 C 0 0 0 0 0 0 -5.6991 1.1622 8.2308 N 0 0 0 0 0 0 -4.7183 0.4688 7.6421 C 0 0 0 0 0 0 -4.1121 -0.4430 8.1994 O 0 0 0 0 0 0 -4.4479 0.8145 6.2068 C 0 0 0 0 0 0 -4.5983 2.1392 5.7292 C 0 0 0 0 0 0 -4.3229 2.4462 4.3807 C 0 0 0 0 0 0 -3.8831 1.4324 3.5027 C 0 0 0 0 0 0 -3.7172 0.1277 3.9814 C 0 0 0 0 0 0 -3.9924 -0.1901 5.3253 C 0 0 0 0 0 0 -3.2654 -0.8496 3.0804 N 0 0 0 0 0 0 -3.1381 -1.7917 3.4226 H 0 0 0 0 0 0 -2.9571 -0.6387 1.7746 C 0 0 0 0 0 0 -2.4314 -1.9821 0.9347 S 0 0 0 0 0 0 -3.1217 0.6562 1.3029 N 0 0 0 0 0 0 -3.5769 1.7045 2.0587 C 0 0 0 0 0 0 -3.7659 2.8434 1.6198 O 0 0 0 0 0 0 -2.6997 1.0091 -0.0800 C 0 0 0 0 0 0 -1.3773 1.7667 -0.1375 C 0 0 0 0 0 0 -1.3616 3.1450 -0.4795 C 0 0 0 0 0 0 -0.1471 3.8667 -0.5258 C 0 0 0 0 0 0 1.0363 3.1757 -0.2242 C 0 0 0 0 0 0 1.0274 1.8372 0.1079 C 0 0 0 0 0 0 -0.1647 1.0982 0.1610 C 0 0 0 0 0 0 2.2955 1.4207 0.3518 O 0 0 0 0 0 0 3.1128 2.5463 0.1574 C 0 0 0 0 0 0 2.3103 3.6425 -0.1993 O 0 0 0 0 0 0 -9.1795 2.5400 12.8384 H 0 0 0 0 0 0 -8.5265 3.7397 11.7282 H 0 0 0 0 0 0 -9.7296 2.5786 11.1669 H 0 0 0 0 0 0 -8.0917 0.7056 11.5584 H 0 0 0 0 0 0 -6.9006 1.8553 12.1141 H 0 0 0 0 0 0 -6.9020 2.9507 9.8575 H 0 0 0 0 0 0 -8.0959 1.7986 9.3004 H 0 0 0 0 0 0 -6.4747 -0.0840 9.7143 H 0 0 0 0 0 0 -5.2792 1.0705 10.2737 H 0 0 0 0 0 0 -6.1788 1.8537 7.6781 H 0 0 0 0 0 0 -4.9117 2.9331 6.3921 H 0 0 0 0 0 0 -4.4404 3.4599 4.0221 H 0 0 0 0 0 0 -3.8560 -1.1985 5.6926 H 0 0 0 0 0 0 -3.4756 1.6201 -0.5463 H 0 0 0 0 0 0 -2.6306 0.1662 -0.7655 H 0 0 0 0 0 0 -2.2876 3.6588 -0.6959 H 0 0 0 0 0 0 -0.1272 4.9156 -0.7807 H 0 0 0 0 0 0 -0.1427 0.0500 0.4185 H 0 0 0 0 0 0 3.8295 2.3436 -0.6392 H 0 0 0 0 0 0 3.6510 2.7711 1.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03043759 > 4.82351 > 7.41558e-05 > 1 > ZINC03043759-3104 $$$$ ZINC03043761 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.6830 3.3023 10.0993 C 0 0 0 0 0 0 -6.7645 2.2113 10.1031 C 0 0 0 0 0 0 -6.2845 0.8655 9.5286 C 0 0 1 0 0 0 -5.4514 0.5163 10.1438 H 0 0 0 0 0 0 -7.3923 -0.1974 9.5788 C 0 0 0 0 0 0 -5.8201 1.0439 8.1567 N 0 0 0 0 0 0 -4.8234 0.3608 7.5793 C 0 0 0 0 0 0 -4.2198 -0.5558 8.1319 O 0 0 0 0 0 0 -4.5286 0.7302 6.1548 C 0 0 0 0 0 0 -4.6702 2.0632 5.6979 C 0 0 0 0 0 0 -4.3718 2.3931 4.3598 C 0 0 0 0 0 0 -3.9177 1.3941 3.4721 C 0 0 0 0 0 0 -3.7606 0.0813 3.9309 C 0 0 0 0 0 0 -4.0586 -0.2595 5.2642 C 0 0 0 0 0 0 -3.2941 -0.8807 3.0210 N 0 0 0 0 0 0 -3.1730 -1.8286 3.3491 H 0 0 0 0 0 0 -2.9635 -0.6476 1.7244 C 0 0 0 0 0 0 -2.4243 -1.9767 0.8706 S 0 0 0 0 0 0 -3.1195 0.6554 1.2725 N 0 0 0 0 0 0 -3.5870 1.6909 2.0384 C 0 0 0 0 0 0 -3.7679 2.8373 1.6161 O 0 0 0 0 0 0 -2.6740 1.0317 -0.0969 C 0 0 0 0 0 0 -1.3505 1.7895 -0.1188 C 0 0 0 0 0 0 -1.3285 3.1733 -0.4373 C 0 0 0 0 0 0 -0.1132 3.8949 -0.4505 C 0 0 0 0 0 0 1.0647 3.1982 -0.1401 C 0 0 0 0 0 0 1.0496 1.8544 0.1693 C 0 0 0 0 0 0 -0.1435 1.1153 0.1893 C 0 0 0 0 0 0 2.3132 1.4331 0.4281 O 0 0 0 0 0 0 3.1341 2.5613 0.2667 C 0 0 0 0 0 0 2.3381 3.6638 -0.0854 O 0 0 0 0 0 0 -6.0512 4.2140 10.5705 H 0 0 0 0 0 0 -4.7990 2.9798 10.6506 H 0 0 0 0 0 0 -5.3688 3.5607 9.0881 H 0 0 0 0 0 0 -7.6366 2.5652 9.5513 H 0 0 0 0 0 0 -7.1018 2.0593 11.1296 H 0 0 0 0 0 0 -8.2558 0.0907 8.9786 H 0 0 0 0 0 0 -7.0320 -1.1575 9.2066 H 0 0 0 0 0 0 -7.7363 -0.3563 10.6014 H 0 0 0 0 0 0 -6.2783 1.7432 7.5959 H 0 0 0 0 0 0 -4.9943 2.8457 6.3693 H 0 0 0 0 0 0 -4.4827 3.4129 4.0167 H 0 0 0 0 0 0 -3.9291 -1.2741 5.6167 H 0 0 0 0 0 0 -3.4416 1.6512 -0.5656 H 0 0 0 0 0 0 -2.5934 0.2008 -0.7955 H 0 0 0 0 0 0 -2.2504 3.6912 -0.6611 H 0 0 0 0 0 0 -0.0885 4.9479 -0.6874 H 0 0 0 0 0 0 -0.1263 0.0629 0.4296 H 0 0 0 0 0 0 3.8644 2.3715 -0.5207 H 0 0 0 0 0 0 3.6563 2.7703 1.2010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03043761 > 3_R_6_2_5_4 > 2.61768 > 7.59243e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03043761-3105 $$$$ ZINC03043762 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.6261 0.5339 8.6838 C 0 0 0 0 0 0 -7.7511 1.3557 9.6423 C 0 0 0 0 0 0 -6.2544 1.0003 9.5687 C 0 0 2 0 0 0 -6.1468 -0.0545 9.8335 H 0 0 0 0 0 0 -5.4284 1.8290 10.5641 C 0 0 0 0 0 0 -5.7578 1.2026 8.2113 N 0 0 0 0 0 0 -4.7853 0.4916 7.6262 C 0 0 0 0 0 0 -4.1986 -0.4371 8.1768 O 0 0 0 0 0 0 -4.4997 0.8438 6.1955 C 0 0 0 0 0 0 -4.6175 2.1760 5.7296 C 0 0 0 0 0 0 -4.3294 2.4888 4.3851 C 0 0 0 0 0 0 -3.9094 1.4731 3.4996 C 0 0 0 0 0 0 -3.7755 0.1607 3.9670 C 0 0 0 0 0 0 -4.0637 -0.1630 5.3067 C 0 0 0 0 0 0 -3.3426 -0.8186 3.0589 N 0 0 0 0 0 0 -3.2383 -1.7664 3.3931 H 0 0 0 0 0 0 -3.0241 -0.6031 1.7563 C 0 0 0 0 0 0 -2.5262 -1.9506 0.9063 S 0 0 0 0 0 0 -3.1569 0.6995 1.2959 N 0 0 0 0 0 0 -3.5910 1.7512 2.0594 C 0 0 0 0 0 0 -3.7519 2.8980 1.6302 O 0 0 0 0 0 0 -2.7212 1.0551 -0.0821 C 0 0 0 0 0 0 -1.3814 1.7824 -0.1274 C 0 0 0 0 0 0 -1.3325 3.1631 -0.4566 C 0 0 0 0 0 0 -0.1015 3.8569 -0.4915 C 0 0 0 0 0 0 1.0644 3.1360 -0.1917 C 0 0 0 0 0 0 1.0232 1.7951 0.1279 C 0 0 0 0 0 0 -0.1858 1.0834 0.1695 C 0 0 0 0 0 0 2.2804 1.3471 0.3730 O 0 0 0 0 0 0 3.1242 2.4553 0.1922 C 0 0 0 0 0 0 2.3487 3.5730 -0.1575 O 0 0 0 0 0 0 -8.3755 0.7235 7.6400 H 0 0 0 0 0 0 -8.5096 -0.5350 8.8657 H 0 0 0 0 0 0 -9.6804 0.7781 8.8166 H 0 0 0 0 0 0 -8.1049 1.1938 10.6618 H 0 0 0 0 0 0 -7.8948 2.4184 9.4415 H 0 0 0 0 0 0 -4.3759 1.5433 10.5343 H 0 0 0 0 0 0 -5.4908 2.8964 10.3504 H 0 0 0 0 0 0 -5.7758 1.6735 11.5860 H 0 0 0 0 0 0 -6.2165 1.8979 7.6459 H 0 0 0 0 0 0 -4.9153 2.9708 6.3988 H 0 0 0 0 0 0 -4.4220 3.5082 4.0354 H 0 0 0 0 0 0 -3.9523 -1.1775 5.6655 H 0 0 0 0 0 0 -3.4809 1.6880 -0.5458 H 0 0 0 0 0 0 -2.6687 0.2171 -0.7750 H 0 0 0 0 0 0 -2.2455 3.7001 -0.6719 H 0 0 0 0 0 0 -0.0564 4.9074 -0.7366 H 0 0 0 0 0 0 -0.1891 0.0326 0.4175 H 0 0 0 0 0 0 3.8394 2.2433 -0.6034 H 0 0 0 0 0 0 3.6635 2.6591 1.1179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03043762 > 3_S_6_2_5_4 > 2.66127 > 8.05809e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03043762-3106 $$$$ ZINC03043766 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8280 9.6398 1.5145 C 0 0 0 0 0 0 -4.8369 8.6064 0.3775 C 0 0 0 0 0 0 -4.9790 9.3120 -0.9819 C 0 0 0 0 0 0 -3.5859 7.7069 0.4484 C 0 0 0 0 0 0 -3.6392 6.4878 -0.4882 C 0 0 0 0 0 0 -2.4611 5.6501 -0.3141 N 0 0 0 0 0 0 -2.2405 4.5230 -0.9998 C 0 0 0 0 0 0 -3.0336 4.0698 -1.8214 O 0 0 0 0 0 0 -0.9841 3.7827 -0.6458 C 0 0 0 0 0 0 0.1929 4.4733 -0.2678 C 0 0 0 0 0 0 1.3685 3.7597 0.0442 C 0 0 0 0 0 0 1.3786 2.3502 -0.0303 C 0 0 0 0 0 0 0.2189 1.6710 -0.4212 C 0 0 0 0 0 0 -0.9610 2.3736 -0.7327 C 0 0 0 0 0 0 0.2699 0.2699 -0.4870 N 0 0 0 0 0 0 -0.5706 -0.2290 -0.7413 H 0 0 0 0 0 0 1.3600 -0.4932 -0.2153 C 0 0 0 0 0 0 1.1174 -2.1451 -0.2635 S 0 0 0 0 0 0 2.5268 0.1870 0.1033 N 0 0 0 0 0 0 2.6062 1.5433 0.2815 C 0 0 0 0 0 0 3.6147 2.1399 0.6721 O 0 0 0 0 0 0 3.8163 -0.5588 0.1686 C 0 0 0 0 0 0 4.3034 -1.2047 -1.1356 C 0 0 0 0 0 0 4.8225 -2.5165 -1.0737 C 0 0 0 0 0 0 5.2893 -3.1611 -2.2324 C 0 0 0 0 0 0 5.2478 -2.4923 -3.4668 C 0 0 0 0 0 0 4.7434 -1.1808 -3.5401 C 0 0 0 0 0 0 4.2687 -0.5188 -2.3787 C 0 0 0 0 0 0 3.7761 0.7694 -2.3989 O 0 0 0 0 0 0 3.7105 1.4574 -3.6388 C 0 0 0 0 0 0 -3.9709 10.3099 1.4383 H 0 0 0 0 0 0 -5.7297 10.2531 1.4974 H 0 0 0 0 0 0 -4.7854 9.1555 2.4908 H 0 0 0 0 0 0 -5.7164 7.9763 0.5214 H 0 0 0 0 0 0 -4.1073 9.9280 -1.2055 H 0 0 0 0 0 0 -5.1030 8.6005 -1.7982 H 0 0 0 0 0 0 -5.8538 9.9632 -0.9956 H 0 0 0 0 0 0 -3.4717 7.3488 1.4728 H 0 0 0 0 0 0 -2.6966 8.3015 0.2333 H 0 0 0 0 0 0 -3.6934 6.8022 -1.5315 H 0 0 0 0 0 0 -4.5340 5.8951 -0.2882 H 0 0 0 0 0 0 -1.7808 5.9147 0.3795 H 0 0 0 0 0 0 0.2108 5.5531 -0.2273 H 0 0 0 0 0 0 2.2650 4.2927 0.3307 H 0 0 0 0 0 0 -1.8530 1.8444 -1.0400 H 0 0 0 0 0 0 4.6552 0.0413 0.5221 H 0 0 0 0 0 0 3.7192 -1.3267 0.9374 H 0 0 0 0 0 0 4.8538 -3.0434 -0.1311 H 0 0 0 0 0 0 5.6754 -4.1684 -2.1729 H 0 0 0 0 0 0 5.6044 -2.9847 -4.3595 H 0 0 0 0 0 0 4.7351 -0.7035 -4.5072 H 0 0 0 0 0 0 4.7018 1.5913 -4.0736 H 0 0 0 0 0 0 3.0674 0.9373 -4.3501 H 0 0 0 0 0 0 3.2862 2.4480 -3.4752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03043766 > -1.68025 > 6.59366e-05 > 1 > ZINC03043766-3107 $$$$ ZINC03043801 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 12.2986 6.8281 -0.3684 C 0 0 0 0 0 0 11.7806 7.6683 -1.3893 O 0 0 0 0 0 0 10.4750 7.4769 -1.7957 C 0 0 0 0 0 0 9.6672 6.3977 -1.3614 C 0 0 0 0 0 0 8.3326 6.2690 -1.8108 C 0 0 0 0 0 0 7.8138 7.2155 -2.7168 C 0 0 0 0 0 0 8.6047 8.2994 -3.1677 C 0 0 0 0 0 0 9.9330 8.4161 -2.7028 C 0 0 0 0 0 0 10.6961 9.4722 -3.1291 O 0 0 0 0 0 0 11.5548 9.1407 -4.2065 C 0 0 0 0 0 0 8.1585 9.2587 -4.0544 O 0 0 0 0 0 0 6.8016 9.2167 -4.4693 C 0 0 0 0 0 0 7.4699 5.2052 -1.4281 N 0 0 0 0 0 0 7.5364 4.3874 -0.3636 C 0 0 0 0 0 0 8.4152 4.4141 0.4934 O 0 0 0 0 0 0 6.4052 3.3653 -0.2492 C 0 0 0 0 0 0 5.1061 3.9947 0.3137 C 0 0 0 0 0 0 3.8722 3.3832 -0.2574 N 0 0 0 0 0 0 3.3152 2.3633 0.4690 C 0 0 0 0 0 0 3.8037 1.9129 1.5083 O 0 0 0 0 0 0 2.0361 1.7714 -0.0471 C 0 0 0 0 0 0 1.3590 0.7379 0.6370 C 0 0 0 0 0 0 0.1598 0.2151 0.1114 C 0 0 0 0 0 0 -0.3629 0.7227 -1.0954 C 0 0 0 0 0 0 0.3113 1.7532 -1.7799 C 0 0 0 0 0 0 1.5094 2.2697 -1.2464 C 0 0 0 0 0 0 2.2148 3.2946 -1.8990 N 0 0 0 0 0 0 1.8467 3.6457 -2.7716 H 0 0 0 0 0 0 3.3715 3.8558 -1.4627 C 0 0 0 0 0 0 4.0437 5.0266 -2.4497 S 0 0 0 0 0 0 11.6915 6.8764 0.5369 H 0 0 0 0 0 0 12.3686 5.7923 -0.7027 H 0 0 0 0 0 0 13.3042 7.1579 -0.1079 H 0 0 0 0 0 0 10.0728 5.6606 -0.6885 H 0 0 0 0 0 0 6.7964 7.0974 -3.0564 H 0 0 0 0 0 0 12.2784 8.3758 -3.9222 H 0 0 0 0 0 0 10.9862 8.7818 -5.0656 H 0 0 0 0 0 0 12.1085 10.0265 -4.5168 H 0 0 0 0 0 0 6.1213 9.2910 -3.6196 H 0 0 0 0 0 0 6.6011 10.0630 -5.1261 H 0 0 0 0 0 0 6.5841 8.3065 -5.0296 H 0 0 0 0 0 0 6.6308 5.1060 -1.9831 H 0 0 0 0 0 0 6.7267 2.5398 0.3878 H 0 0 0 0 0 0 6.2432 2.9339 -1.2376 H 0 0 0 0 0 0 5.0953 5.0773 0.1756 H 0 0 0 0 0 0 5.1354 3.9173 1.4027 H 0 0 0 0 0 0 1.7578 0.3466 1.5632 H 0 0 0 0 0 0 -0.3587 -0.5759 0.6352 H 0 0 0 0 0 0 -1.2824 0.3196 -1.4955 H 0 0 0 0 0 0 -0.0967 2.1356 -2.7047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03043801 > 32.9773 > 9.875e-05 > 1 > ZINC03043801-3108 $$$$ ZINC03043844 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.1392 4.1890 0.2337 C 0 0 0 0 0 0 -3.3447 3.7303 1.3170 O 0 0 0 0 0 0 -2.0431 4.1780 1.4136 C 0 0 0 0 0 0 -1.4785 5.1344 0.5322 C 0 0 0 0 0 0 -0.1465 5.5581 0.6917 C 0 0 0 0 0 0 0.6367 5.0363 1.7349 C 0 0 0 0 0 0 0.0880 4.0873 2.6155 C 0 0 0 0 0 0 -1.2477 3.6465 2.4580 C 0 0 0 0 0 0 -1.8694 2.6141 3.4059 C 0 0 0 0 0 0 -0.9265 1.8635 4.2811 N 0 0 0 0 0 0 -0.7674 2.3546 5.5496 C 0 0 0 0 0 0 -1.3762 3.3291 5.9998 O 0 0 0 0 0 0 0.2212 1.6559 6.4376 C 0 0 0 0 0 0 0.4433 2.0555 7.7730 C 0 0 0 0 0 0 1.3861 1.3695 8.5661 C 0 0 0 0 0 0 2.1224 0.2866 8.0268 C 0 0 0 0 0 0 1.8837 -0.1157 6.6945 C 0 0 0 0 0 0 0.9384 0.5747 5.9118 C 0 0 0 0 0 0 0.6823 0.2007 4.5831 N 0 0 0 0 0 0 1.1945 -0.5806 4.1984 H 0 0 0 0 0 0 -0.2147 0.7946 3.7544 C 0 0 0 0 0 0 -0.3305 0.1387 2.2236 S 0 0 0 0 0 0 3.1181 -0.4685 8.8584 C 0 0 0 0 0 0 3.3557 -1.6550 8.6446 O 0 0 0 0 0 0 3.7639 0.2465 9.7813 N 0 0 0 0 0 0 4.7827 -0.2869 10.6682 C 0 0 0 0 0 0 5.2859 0.7538 11.6175 C 0 0 0 0 0 0 6.2207 0.7336 12.6151 C 0 0 0 0 0 0 6.2538 2.0454 13.1648 C 0 0 0 0 0 0 5.3357 2.7728 12.4625 C 0 0 0 0 0 0 4.7360 2.0011 11.5153 O 0 0 0 0 0 0 -5.1196 3.7155 0.2822 H 0 0 0 0 0 0 -3.6939 3.9264 -0.7269 H 0 0 0 0 0 0 -4.2921 5.2680 0.2808 H 0 0 0 0 0 0 -2.0484 5.5631 -0.2771 H 0 0 0 0 0 0 0.2728 6.2871 0.0139 H 0 0 0 0 0 0 1.6585 5.3641 1.8604 H 0 0 0 0 0 0 0.7111 3.7075 3.4095 H 0 0 0 0 0 0 -2.6364 3.1381 3.9788 H 0 0 0 0 0 0 -2.4657 1.9142 2.8192 H 0 0 0 0 0 0 -0.1131 2.8838 8.1907 H 0 0 0 0 0 0 1.5280 1.6777 9.5924 H 0 0 0 0 0 0 2.4304 -0.9548 6.2855 H 0 0 0 0 0 0 3.5582 1.2288 9.8764 H 0 0 0 0 0 0 4.3715 -1.1287 11.2279 H 0 0 0 0 0 0 5.6107 -0.6763 10.0738 H 0 0 0 0 0 0 6.8096 -0.1220 12.9131 H 0 0 0 0 0 0 6.8714 2.4115 13.9725 H 0 0 0 0 0 0 5.0009 3.7997 12.5048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC03043844 > -15.8608 > 0.000114611 > 1 > ZINC03043844-3109 $$$$ ZINC03043874 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.6700 1.9692 12.5433 C 0 0 0 0 0 0 -7.7080 1.6581 11.4514 C 0 0 0 0 0 0 -8.9826 2.4856 11.6784 C 0 0 0 0 0 0 -7.1559 1.8860 10.0293 C 0 0 0 0 0 0 -6.0372 0.9088 9.6295 C 0 0 0 0 0 0 -5.6177 1.1377 8.2541 N 0 0 0 0 0 0 -4.6602 0.4335 7.6405 C 0 0 0 0 0 0 -4.0674 -0.5012 8.1736 O 0 0 0 0 0 0 -4.4004 0.7989 6.2081 C 0 0 0 0 0 0 -4.5270 2.1351 5.7562 C 0 0 0 0 0 0 -4.2620 2.4602 4.4099 C 0 0 0 0 0 0 -3.8563 1.4528 3.5083 C 0 0 0 0 0 0 -3.7137 0.1364 3.9615 C 0 0 0 0 0 0 -3.9788 -0.1995 5.3030 C 0 0 0 0 0 0 -3.2955 -0.8343 3.0374 N 0 0 0 0 0 0 -3.1851 -1.7850 3.3611 H 0 0 0 0 0 0 -2.9992 -0.6068 1.7316 C 0 0 0 0 0 0 -2.5146 -1.9461 0.8612 S 0 0 0 0 0 0 -3.1407 0.6998 1.2853 N 0 0 0 0 0 0 -3.5626 1.7442 2.0654 C 0 0 0 0 0 0 -3.7315 2.8947 1.6494 O 0 0 0 0 0 0 -2.7285 1.0681 -0.0967 C 0 0 0 0 0 0 -1.3902 1.7971 -0.1580 C 0 0 0 0 0 0 -1.3480 3.1807 -0.4756 C 0 0 0 0 0 0 -0.1183 3.8759 -0.5250 C 0 0 0 0 0 0 1.0531 3.1534 -0.2513 C 0 0 0 0 0 0 1.0183 1.8097 0.0570 C 0 0 0 0 0 0 -0.1893 1.0965 0.1126 C 0 0 0 0 0 0 2.2798 1.3608 0.2769 O 0 0 0 0 0 0 3.1196 2.4712 0.0918 C 0 0 0 0 0 0 2.3374 3.5913 -0.2348 O 0 0 0 0 0 0 -5.8007 1.3154 12.4757 H 0 0 0 0 0 0 -6.3187 2.9996 12.4787 H 0 0 0 0 0 0 -7.0940 1.8282 13.5382 H 0 0 0 0 0 0 -7.9856 0.6066 11.5430 H 0 0 0 0 0 0 -9.7527 2.2371 10.9472 H 0 0 0 0 0 0 -9.4036 2.2986 12.6670 H 0 0 0 0 0 0 -8.7834 3.5551 11.6007 H 0 0 0 0 0 0 -6.8016 2.9138 9.9361 H 0 0 0 0 0 0 -7.9753 1.7810 9.3164 H 0 0 0 0 0 0 -6.3799 -0.1226 9.7336 H 0 0 0 0 0 0 -5.1708 1.0228 10.2827 H 0 0 0 0 0 0 -6.0877 1.8505 7.7204 H 0 0 0 0 0 0 -4.8140 2.9237 6.4372 H 0 0 0 0 0 0 -4.3613 3.4826 4.0709 H 0 0 0 0 0 0 -3.8605 -1.2171 5.6506 H 0 0 0 0 0 0 -3.4964 1.7046 -0.5417 H 0 0 0 0 0 0 -2.6870 0.2364 -0.7979 H 0 0 0 0 0 0 -2.2648 3.7188 -0.6707 H 0 0 0 0 0 0 -0.0780 4.9286 -0.7614 H 0 0 0 0 0 0 -0.1876 0.0436 0.3511 H 0 0 0 0 0 0 3.8214 2.2670 -0.7176 H 0 0 0 0 0 0 3.6744 2.6673 1.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03043874 > 6.70946 > 7.57705e-05 > 1 > ZINC03043874-3110 $$$$ ZINC03043876 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7961 4.0982 4.1768 C 0 0 0 0 0 0 0.5569 3.4124 4.0808 O 0 0 0 0 0 0 0.5745 2.0506 3.8588 C 0 0 0 0 0 0 1.7659 1.2840 3.8010 C 0 0 0 0 0 0 1.7149 -0.1049 3.5826 C 0 0 0 0 0 0 0.4750 -0.7462 3.4237 C 0 0 0 0 0 0 -0.7134 0.0033 3.4791 C 0 0 0 0 0 0 -0.6731 1.4026 3.6880 C 0 0 0 0 0 0 -1.9551 2.2411 3.7539 C 0 0 0 0 0 0 -3.2008 1.5893 3.2622 N 0 0 0 0 0 0 -3.9950 1.0165 4.2197 C 0 0 0 0 0 0 -3.7587 1.0499 5.4305 O 0 0 0 0 0 0 -5.2273 0.2986 3.7506 C 0 0 0 0 0 0 -6.1339 -0.3021 4.6504 C 0 0 0 0 0 0 -7.2758 -0.9685 4.1600 C 0 0 0 0 0 0 -7.5141 -1.0495 2.7662 C 0 0 0 0 0 0 -6.6093 -0.4339 1.8739 C 0 0 0 0 0 0 -5.4733 0.2308 2.3742 C 0 0 0 0 0 0 -4.5539 0.8485 1.5115 N 0 0 0 0 0 0 -4.7271 0.8050 0.5171 H 0 0 0 0 0 0 -3.4386 1.5208 1.8964 C 0 0 0 0 0 0 -2.5245 2.1738 0.6613 S 0 0 0 0 0 0 -8.7326 -1.7379 2.2233 C 0 0 0 0 0 0 -9.2368 -1.3887 1.1584 O 0 0 0 0 0 0 -9.1752 -2.7774 2.9345 N 0 0 0 0 0 0 -10.3180 -3.6065 2.5919 C 0 0 0 0 0 0 -10.9893 -4.0710 3.8881 C 0 0 1 0 0 0 -11.4089 -3.2167 4.4239 H 0 0 0 0 0 0 -12.0603 -5.1452 3.7050 C 0 0 0 0 0 0 -11.9795 -5.9650 4.9874 C 0 0 0 0 0 0 -10.7623 -5.4023 5.7247 C 0 0 0 0 0 0 -10.0342 -4.7053 4.7249 O 0 0 0 0 0 0 2.3877 3.9823 3.2676 H 0 0 0 0 0 0 2.3760 3.7547 5.0343 H 0 0 0 0 0 0 1.6072 5.1629 4.3127 H 0 0 0 0 0 0 2.7366 1.7378 3.9242 H 0 0 0 0 0 0 2.6292 -0.6785 3.5403 H 0 0 0 0 0 0 0.4348 -1.8134 3.2599 H 0 0 0 0 0 0 -1.6507 -0.5162 3.3583 H 0 0 0 0 0 0 -2.0489 2.5877 4.7845 H 0 0 0 0 0 0 -1.7909 3.1758 3.2162 H 0 0 0 0 0 0 -5.9567 -0.2475 5.7160 H 0 0 0 0 0 0 -7.9682 -1.4064 4.8652 H 0 0 0 0 0 0 -6.7985 -0.4779 0.8098 H 0 0 0 0 0 0 -8.6821 -3.0383 3.7754 H 0 0 0 0 0 0 -11.0347 -3.0649 1.9713 H 0 0 0 0 0 0 -9.9647 -4.4587 2.0103 H 0 0 0 0 0 0 -13.0484 -4.7152 3.5379 H 0 0 0 0 0 0 -11.8247 -5.7818 2.8511 H 0 0 0 0 0 0 -12.8823 -5.8771 5.5928 H 0 0 0 0 0 0 -11.8363 -7.0205 4.7526 H 0 0 0 0 0 0 -11.0723 -4.6994 6.4998 H 0 0 0 0 0 0 -10.1567 -6.1789 6.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03043876 > 27_R_32_26_29_28 > -0.970237 > 0.000103548 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC03043876-3111 $$$$ ZINC03045369 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.2845 3.5201 -2.2190 C 0 0 0 0 0 0 0.3170 2.3367 -1.4662 C 0 0 0 0 0 0 0.2258 2.2690 -0.0495 C 0 0 0 0 0 0 0.7722 1.1517 0.6282 C 0 0 0 0 0 0 1.4245 0.1307 -0.0846 C 0 0 0 0 0 0 1.5368 0.2128 -1.4824 C 0 0 0 0 0 0 0.9887 1.3076 -2.1748 C 0 0 0 0 0 0 1.1709 1.3561 -3.8935 Cl 0 0 0 0 0 0 -0.4437 3.3250 0.6337 N 0 0 0 0 0 0 -0.4007 3.6871 1.9285 C 0 0 0 0 0 0 0.2676 3.1267 2.7934 O 0 0 0 0 0 0 -1.2228 4.9228 2.3135 C 0 0 0 0 0 0 -2.4549 5.2343 1.4729 C 0 0 0 0 0 0 -3.5888 4.5175 1.5830 C 0 0 0 0 0 0 -2.2974 6.2998 0.5988 N 0 0 0 0 0 0 -3.2364 6.6035 -0.3829 N 0 0 0 0 0 0 -2.8701 6.7392 -1.6624 C 0 0 0 0 0 0 -1.7102 6.5814 -2.0399 O 0 0 0 0 0 0 -3.9686 7.0872 -2.6220 C 0 0 0 0 0 0 -4.8237 8.1778 -2.3351 C 0 0 0 0 0 0 -5.8160 8.5705 -3.2535 C 0 0 0 0 0 0 -5.9566 7.8829 -4.4722 C 0 0 0 0 0 0 -5.1110 6.7963 -4.7657 C 0 0 0 0 0 0 -4.1214 6.3822 -3.8465 C 0 0 0 0 0 0 -3.3008 5.2037 -4.1738 N 0 3 0 0 0 0 -2.7372 5.1891 -5.2619 O 0 0 0 0 0 0 -3.2901 4.2757 -3.3709 O 0 5 0 0 0 0 -0.5029 3.2884 -3.2605 H 0 0 0 0 0 0 -1.2305 3.8321 -1.7798 H 0 0 0 0 0 0 0.3994 4.3687 -2.1988 H 0 0 0 0 0 0 0.6997 1.0508 1.7007 H 0 0 0 0 0 0 1.8414 -0.7138 0.4442 H 0 0 0 0 0 0 2.0448 -0.5676 -2.0298 H 0 0 0 0 0 0 -1.0050 3.9265 0.0502 H 0 0 0 0 0 0 -1.5397 4.8058 3.3511 H 0 0 0 0 0 0 -0.5424 5.7752 2.3134 H 0 0 0 0 0 0 -4.4691 4.7216 0.9922 H 0 0 0 0 0 0 -3.6533 3.6946 2.2818 H 0 0 0 0 0 0 -1.3799 6.7128 0.4581 H 0 0 0 0 0 0 -4.1901 6.7121 -0.0710 H 0 0 0 0 0 0 -4.7058 8.7390 -1.4186 H 0 0 0 0 0 0 -6.4601 9.4100 -3.0307 H 0 0 0 0 0 0 -6.7119 8.1879 -5.1829 H 0 0 0 0 0 0 -5.2236 6.2630 -5.6992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03045369 > 3.65167 > 9.23363e-05 > 1 > ZINC03045369-3112 $$$$ ZINC03047717 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3237 2.9621 -3.2742 C 0 0 0 0 0 0 -1.0956 3.0986 -1.9568 C 0 0 0 0 0 0 -1.3292 1.7738 -1.3613 N 0 0 0 0 0 0 -2.6107 1.1113 -1.6583 C 0 0 0 0 0 0 -3.7880 1.7498 -0.9036 C 0 0 0 0 0 0 -0.2823 1.1762 -0.1140 S 0 0 0 0 0 0 -0.4188 -0.2870 -0.0773 O 0 0 0 0 0 0 1.0286 1.8150 -0.2992 O 0 0 0 0 0 0 -1.0230 1.8540 1.3710 C 0 0 0 0 0 0 -1.8237 1.0341 2.1966 C 0 0 0 0 0 0 -2.4088 1.5795 3.3587 C 0 0 0 0 0 0 -2.1654 2.9306 3.6584 C 0 0 0 0 0 0 -1.3606 3.7758 2.8551 C 0 0 0 0 0 0 -0.7863 3.2065 1.6977 C 0 0 0 0 0 0 -1.3612 5.0586 3.4965 C 0 0 0 0 0 0 -2.1478 4.9281 4.6270 C 0 0 0 0 0 0 -2.6400 3.6432 4.7351 O 0 0 0 0 0 0 -2.5280 5.8961 5.6843 C 0 0 0 0 0 0 -2.1707 7.0708 5.6234 O 0 0 0 0 0 0 -3.2779 5.3702 6.6661 N 0 0 0 0 0 0 -3.8323 5.9727 7.8295 C 0 0 0 0 0 0 -4.7686 5.2100 8.5615 C 0 0 0 0 0 0 -5.3585 5.7284 9.7306 C 0 0 0 0 0 0 -5.0130 7.0156 10.1825 C 0 0 0 0 0 0 -4.0756 7.7824 9.4665 C 0 0 0 0 0 0 -3.4850 7.2653 8.2968 C 0 0 0 0 0 0 -3.6478 9.3565 10.0272 Cl 0 0 0 0 0 0 -0.6471 6.2942 3.0305 C 0 0 0 0 0 0 -0.1333 3.9399 -3.7170 H 0 0 0 0 0 0 0.6409 2.4784 -3.1144 H 0 0 0 0 0 0 -0.8785 2.3694 -4.0016 H 0 0 0 0 0 0 -2.0389 3.6159 -2.1274 H 0 0 0 0 0 0 -0.5264 3.7162 -1.2620 H 0 0 0 0 0 0 -2.7910 1.1496 -2.7330 H 0 0 0 0 0 0 -2.5386 0.0530 -1.4039 H 0 0 0 0 0 0 -3.9363 2.7932 -1.1792 H 0 0 0 0 0 0 -4.7148 1.2217 -1.1287 H 0 0 0 0 0 0 -3.6458 1.7071 0.1751 H 0 0 0 0 0 0 -1.9792 -0.0021 1.9268 H 0 0 0 0 0 0 -3.0250 0.9774 4.0085 H 0 0 0 0 0 0 -0.1493 3.7965 1.0575 H 0 0 0 0 0 0 -3.4873 4.3958 6.5072 H 0 0 0 0 0 0 -5.0476 4.2193 8.2315 H 0 0 0 0 0 0 -6.0765 5.1389 10.2821 H 0 0 0 0 0 0 -5.4629 7.4168 11.0792 H 0 0 0 0 0 0 -2.7643 7.8832 7.7836 H 0 0 0 0 0 0 -1.3501 7.1021 2.8249 H 0 0 0 0 0 0 0.0512 6.6547 3.7867 H 0 0 0 0 0 0 -0.0776 6.1135 2.1188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03047717 > 2.29374 > 0.000170983 > 1 > ZINC03047717-3113 $$$$ ZINC03047992 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.2654 6.4014 -0.3348 C 0 0 0 0 0 0 0.1965 5.3522 -0.2354 C 0 0 0 0 0 0 0.3919 3.9321 -0.1961 C 0 0 0 0 0 0 1.4900 3.0455 -0.2303 C 0 0 0 0 0 0 1.2854 1.6498 -0.1836 C 0 0 0 0 0 0 -0.0134 1.1058 -0.0784 C 0 0 0 0 0 0 -1.1270 1.9712 -0.0393 C 0 0 0 0 0 0 -0.8992 3.3565 -0.1004 C 0 0 0 0 0 0 -1.8428 4.3571 -0.0793 O 0 0 0 0 0 0 -1.1694 5.5591 -0.1618 C 0 0 0 0 0 0 -1.9828 6.7992 -0.1596 C 0 0 0 0 0 0 -1.4546 7.9012 -0.2918 O 0 0 0 0 0 0 -3.3009 6.5908 -0.0109 N 0 0 0 0 0 0 -4.3835 7.5128 0.0337 C 0 0 0 0 0 0 -5.6872 6.9729 -0.0216 C 0 0 0 0 0 0 -6.8148 7.8153 0.0258 C 0 0 0 0 0 0 -6.6491 9.2086 0.1342 C 0 0 0 0 0 0 -5.3555 9.7583 0.1980 C 0 0 0 0 0 0 -4.2267 8.9170 0.1503 C 0 0 0 0 0 0 -5.1554 11.4657 0.3390 Cl 0 0 0 0 0 0 2.7069 0.5606 -0.2449 S 0 0 0 0 0 0 3.8708 1.2986 0.2666 O 0 0 0 0 0 0 2.3205 -0.7365 0.3287 O 0 0 0 0 0 0 2.9411 0.3320 -1.9477 N 0 0 0 0 0 0 2.0504 -0.5802 -2.6921 C 0 0 0 0 0 0 1.0114 0.1958 -3.5215 C 0 0 0 0 0 0 1.6876 1.2258 -4.4336 C 0 0 0 0 0 0 2.5503 2.1719 -3.5906 C 0 0 0 0 0 0 3.5807 1.3932 -2.7517 C 0 0 0 0 0 0 1.1495 6.9983 -1.2401 H 0 0 0 0 0 0 1.2263 7.0857 0.5136 H 0 0 0 0 0 0 2.2631 5.9627 -0.3555 H 0 0 0 0 0 0 2.4990 3.4243 -0.2926 H 0 0 0 0 0 0 -0.1363 0.0321 -0.0287 H 0 0 0 0 0 0 -2.1315 1.5851 0.0409 H 0 0 0 0 0 0 -3.5288 5.6094 0.0475 H 0 0 0 0 0 0 -5.8364 5.9057 -0.1048 H 0 0 0 0 0 0 -7.8083 7.3934 -0.0206 H 0 0 0 0 0 0 -7.5115 9.8582 0.1714 H 0 0 0 0 0 0 -3.2537 9.3797 0.2114 H 0 0 0 0 0 0 2.6626 -1.1985 -3.3494 H 0 0 0 0 0 0 1.5543 -1.2673 -2.0055 H 0 0 0 0 0 0 0.3061 0.6992 -2.8602 H 0 0 0 0 0 0 0.4231 -0.5009 -4.1198 H 0 0 0 0 0 0 0.9372 1.7914 -4.9867 H 0 0 0 0 0 0 2.3077 0.7172 -5.1729 H 0 0 0 0 0 0 1.9099 2.7668 -2.9401 H 0 0 0 0 0 0 3.0651 2.8820 -4.2388 H 0 0 0 0 0 0 4.1382 2.0727 -2.1059 H 0 0 0 0 0 0 4.3168 0.9291 -3.4088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03047992 > 4.68702 > 5.00284e-05 > 1 > ZINC03047992-3114 $$$$ ZINC03048846 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.4008 -0.9520 -1.1475 C 0 0 0 0 0 0 2.0398 -0.3105 -0.9176 C 0 0 0 0 0 0 1.0406 -0.8103 -1.4270 O 0 0 0 0 0 0 2.0324 0.8027 -0.1702 N 0 0 0 0 0 0 0.9249 1.6210 0.1737 C 0 0 0 0 0 0 -0.3775 1.1058 0.3717 C 0 0 0 0 0 0 -1.4459 1.9617 0.7163 C 0 0 0 0 0 0 -1.1993 3.3427 0.8937 C 0 0 0 0 0 0 0.0981 3.8594 0.7146 C 0 0 0 0 0 0 1.1560 3.0031 0.3570 C 0 0 0 0 0 0 2.7760 3.6819 0.1372 S 0 0 0 0 0 0 2.8599 4.0456 -1.5973 C 0 0 0 0 0 0 1.8642 3.6273 -2.5106 C 0 0 0 0 0 0 1.9884 3.9368 -3.8796 C 0 0 0 0 0 0 3.1013 4.6624 -4.3430 C 0 0 0 0 0 0 4.0948 5.0782 -3.4378 C 0 0 0 0 0 0 3.9741 4.7684 -2.0689 C 0 0 0 0 0 0 3.2169 4.9589 -5.6578 F 0 0 0 0 0 0 -2.8146 1.3871 0.9343 C 0 0 0 0 0 0 -2.9710 0.2649 1.4090 O 0 0 0 0 0 0 -3.8294 2.1530 0.5293 N 0 0 0 0 0 0 -5.2281 1.7742 0.6213 C 0 0 0 0 0 0 -6.1285 2.8673 0.1390 C 0 0 0 0 0 0 -7.4868 2.9755 0.0259 C 0 0 0 0 0 0 -7.7466 4.2699 -0.5043 C 0 0 0 0 0 0 -6.5268 4.8593 -0.6769 C 0 0 0 0 0 0 -5.5291 4.0188 -0.2893 O 0 0 0 0 0 0 3.8623 -1.2221 -0.1978 H 0 0 0 0 0 0 3.2964 -1.8586 -1.7444 H 0 0 0 0 0 0 4.0610 -0.2679 -1.6805 H 0 0 0 0 0 0 2.9319 1.1846 0.0821 H 0 0 0 0 0 0 -0.5733 0.0476 0.2635 H 0 0 0 0 0 0 -1.9963 4.0111 1.1865 H 0 0 0 0 0 0 0.2846 4.9138 0.8577 H 0 0 0 0 0 0 1.0008 3.0631 -2.1941 H 0 0 0 0 0 0 1.2307 3.6157 -4.5790 H 0 0 0 0 0 0 4.9480 5.6339 -3.7974 H 0 0 0 0 0 0 4.7397 5.0892 -1.3777 H 0 0 0 0 0 0 -3.6326 3.0455 0.1048 H 0 0 0 0 0 0 -5.3954 0.8705 0.0331 H 0 0 0 0 0 0 -5.4698 1.5271 1.6564 H 0 0 0 0 0 0 -8.2061 2.2144 0.2923 H 0 0 0 0 0 0 -8.7052 4.7140 -0.7317 H 0 0 0 0 0 0 -6.2047 5.8229 -1.0457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03048846 > -34.0499 > 0.000105516 > 1 > ZINC03048846-3115 $$$$ ZINC03049102 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5814 -0.1463 -0.2156 C 0 0 0 0 0 0 0.1594 1.3150 -0.1544 C 0 0 0 0 0 0 -0.9802 1.5973 0.2039 O 0 0 0 0 0 0 1.1012 2.2095 -0.4911 N 0 0 0 0 0 0 1.0334 3.6295 -0.5169 C 0 0 0 0 0 0 -0.1834 4.3427 -0.6385 C 0 0 0 0 0 0 -0.1944 5.7526 -0.6631 C 0 0 0 0 0 0 1.0295 6.4537 -0.5962 C 0 0 0 0 0 0 2.2458 5.7528 -0.4961 C 0 0 0 0 0 0 2.2571 4.3399 -0.4587 C 0 0 0 0 0 0 3.7835 3.4205 -0.3493 S 0 0 0 0 0 0 5.0287 4.6534 -0.1667 C 0 0 0 0 0 0 5.6776 5.1692 -1.3058 C 0 0 0 0 0 0 6.6703 6.1583 -1.1580 C 0 0 0 0 0 0 7.0140 6.6257 0.1252 C 0 0 0 0 0 0 6.3677 6.1046 1.2628 C 0 0 0 0 0 0 5.3746 5.1154 1.1184 C 0 0 0 0 0 0 7.9655 7.5769 0.2652 F 0 0 0 0 0 0 -1.4966 6.4840 -0.8071 C 0 0 0 0 0 0 -2.4170 6.0260 -1.4793 O 0 0 0 0 0 0 -1.5884 7.6260 -0.1210 N 0 0 0 0 0 0 -2.7456 8.5044 -0.0934 C 0 0 0 0 0 0 -2.2582 9.9564 -0.1194 C 0 0 1 0 0 0 -1.7543 10.1691 -1.0648 H 0 0 0 0 0 0 -3.3455 10.9996 0.1345 C 0 0 0 0 0 0 -2.6088 12.1337 0.8376 C 0 0 0 0 0 0 -1.2003 11.5846 1.0748 C 0 0 0 0 0 0 -1.3424 10.1784 0.9424 O 0 0 0 0 0 0 1.4033 -0.3366 0.4745 H 0 0 0 0 0 0 -0.2517 -0.7933 0.0610 H 0 0 0 0 0 0 0.8971 -0.4118 -1.2244 H 0 0 0 0 0 0 2.0257 1.8415 -0.6614 H 0 0 0 0 0 0 -1.1280 3.8235 -0.7197 H 0 0 0 0 0 0 1.0464 7.5333 -0.6414 H 0 0 0 0 0 0 3.1573 6.3274 -0.4594 H 0 0 0 0 0 0 5.4140 4.8093 -2.2896 H 0 0 0 0 0 0 7.1716 6.5601 -2.0260 H 0 0 0 0 0 0 6.6375 6.4654 2.2442 H 0 0 0 0 0 0 4.8786 4.7144 1.9903 H 0 0 0 0 0 0 -0.8015 7.9186 0.4382 H 0 0 0 0 0 0 -3.4149 8.3190 -0.9359 H 0 0 0 0 0 0 -3.3103 8.3010 0.8171 H 0 0 0 0 0 0 -3.8320 11.3174 -0.7883 H 0 0 0 0 0 0 -4.1148 10.6000 0.7966 H 0 0 0 0 0 0 -2.5816 13.0444 0.2385 H 0 0 0 0 0 0 -3.0962 12.3707 1.7840 H 0 0 0 0 0 0 -0.5107 11.9500 0.3120 H 0 0 0 0 0 0 -0.8010 11.8564 2.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03049102 > 23_R_28_22_25_24 > -17.8008 > 8.9013e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03049102-3116 $$$$ ZINC03049692 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.4028 0.8621 -0.0268 C 0 0 0 0 0 0 1.1769 1.5717 -0.0036 O 0 0 0 0 0 0 0.0214 0.8863 0.0604 C 0 0 0 0 0 0 -0.0371 -0.3439 0.1008 O 0 0 0 0 0 0 -1.1825 1.7683 0.0775 C 0 0 0 0 0 0 -1.0788 3.1791 0.0298 C 0 0 0 0 0 0 -2.2359 3.9834 0.0476 C 0 0 0 0 0 0 -3.5192 3.3946 0.1134 C 0 0 0 0 0 0 -3.6242 1.9884 0.1610 C 0 0 0 0 0 0 -2.4674 1.1837 0.1432 C 0 0 0 0 0 0 -4.7441 4.2098 0.1334 C 0 0 0 0 0 0 -4.7125 5.4941 0.0920 N 0 0 0 0 0 0 -5.8982 6.1480 0.1156 N 0 0 0 0 0 0 -6.0173 7.4830 0.0781 C 0 0 0 0 0 0 -5.0568 8.2506 0.0181 O 0 0 0 0 0 0 -7.4428 8.0282 0.1139 C 0 0 0 0 0 0 -7.4978 9.5691 0.0634 C 0 0 0 0 0 0 -8.9226 10.1180 0.0675 C 0 0 0 0 0 0 -9.8783 9.3475 0.1390 O 0 0 0 0 0 0 -9.0235 11.4549 -0.0255 N 0 0 0 0 0 0 -10.1857 12.2737 -0.0481 C 0 0 0 0 0 0 -10.0355 13.5943 -0.5252 C 0 0 0 0 0 0 -11.1376 14.4708 -0.5629 C 0 0 0 0 0 0 -12.3987 14.0376 -0.1162 C 0 0 0 0 0 0 -12.5571 12.7284 0.3720 C 0 0 0 0 0 0 -11.4572 11.8491 0.4110 C 0 0 0 0 0 0 -13.4561 14.8811 -0.1521 F 0 0 0 0 0 0 2.4542 0.2039 -0.8951 H 0 0 0 0 0 0 3.2366 1.5619 -0.0794 H 0 0 0 0 0 0 2.5196 0.2590 0.8745 H 0 0 0 0 0 0 -0.1138 3.6627 -0.0209 H 0 0 0 0 0 0 -2.1301 5.0591 0.0103 H 0 0 0 0 0 0 -4.5936 1.5138 0.2116 H 0 0 0 0 0 0 -2.5704 0.1078 0.1805 H 0 0 0 0 0 0 -5.7000 3.6859 0.1853 H 0 0 0 0 0 0 -6.7245 5.5722 0.1645 H 0 0 0 0 0 0 -7.9935 7.6100 -0.7298 H 0 0 0 0 0 0 -7.9291 7.6699 1.0222 H 0 0 0 0 0 0 -6.9619 9.9851 0.9178 H 0 0 0 0 0 0 -6.9908 9.9257 -0.8345 H 0 0 0 0 0 0 -8.1469 11.9384 -0.1399 H 0 0 0 0 0 0 -9.0761 13.9477 -0.8737 H 0 0 0 0 0 0 -11.0205 15.4781 -0.9338 H 0 0 0 0 0 0 -13.5252 12.4001 0.7197 H 0 0 0 0 0 0 -11.6146 10.8563 0.8046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03049692 > -11.202 > 0.000136442 > 1 > ZINC03049692-3117 $$$$ ZINC03051428 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.0961 0.1769 1.5064 C 0 0 0 0 0 0 4.7222 -0.1345 1.5145 C 0 0 0 0 0 0 3.7632 0.8393 1.1599 C 0 0 0 0 0 0 4.1977 2.1421 0.8196 C 0 0 0 0 0 0 5.5713 2.4543 0.8113 C 0 0 0 0 0 0 6.5229 1.4737 1.1569 C 0 0 0 0 0 0 7.9959 1.8193 1.1306 C 0 0 0 0 0 0 8.4824 1.9061 -0.2423 N 0 0 2 0 0 0 9.2584 3.3454 -0.7442 S 0 0 0 0 0 0 9.5545 3.1852 -2.1733 O 0 0 0 0 0 0 8.4420 4.4677 -0.2596 O 0 0 0 0 0 0 10.7965 3.3043 0.1727 C 0 0 0 0 0 0 11.1312 4.3626 1.0409 C 0 0 0 0 0 0 12.3358 4.3074 1.7722 C 0 0 0 0 0 0 13.1943 3.1980 1.6350 C 0 0 0 0 0 0 12.8526 2.1407 0.7680 C 0 0 0 0 0 0 11.6491 2.1916 0.0349 C 0 0 0 0 0 0 14.3477 3.1468 2.3391 F 0 0 0 0 0 0 2.3030 0.4902 1.1885 C 0 0 0 0 0 0 1.8625 -0.3407 1.9801 O 0 0 0 0 0 0 1.5524 1.0959 0.2585 N 0 0 0 0 0 0 0.1194 0.8964 0.0579 C 0 0 0 0 0 0 -0.6451 1.8604 0.9963 C 0 0 0 0 0 0 -2.1475 2.0653 0.7309 C 0 0 0 0 0 0 -3.0585 0.8395 0.9247 C 0 0 0 0 0 0 -2.8741 -0.3305 -0.0609 C 0 0 0 0 0 0 -2.6588 0.0696 -1.5343 C 0 0 0 0 0 0 -1.1927 0.0101 -2.0098 C 0 0 0 0 0 0 -0.2177 1.0648 -1.4443 C 0 0 0 0 0 0 6.8158 -0.5844 1.7714 H 0 0 0 0 0 0 4.3982 -1.1283 1.7925 H 0 0 0 0 0 0 3.4843 2.9155 0.5745 H 0 0 0 0 0 0 5.8958 3.4515 0.5448 H 0 0 0 0 0 0 8.1498 2.7643 1.6546 H 0 0 0 0 0 0 8.5746 1.0675 1.6682 H 0 0 0 0 0 0 7.7326 1.6964 -0.8990 H 0 0 0 0 0 0 10.4663 5.2086 1.1395 H 0 0 0 0 0 0 12.6056 5.1134 2.4390 H 0 0 0 0 0 0 13.5162 1.2943 0.6682 H 0 0 0 0 0 0 11.3720 1.3899 -0.6344 H 0 0 0 0 0 0 2.0327 1.7187 -0.3698 H 0 0 0 0 0 0 -0.0990 -0.1315 0.3474 H 0 0 0 0 0 0 -0.5096 1.5307 2.0278 H 0 0 0 0 0 0 -0.1766 2.8442 0.9425 H 0 0 0 0 0 0 -2.3042 2.5081 -0.2511 H 0 0 0 0 0 0 -2.4918 2.8317 1.4265 H 0 0 0 0 0 0 -4.0897 1.1855 0.8405 H 0 0 0 0 0 0 -2.9611 0.4671 1.9454 H 0 0 0 0 0 0 -3.7764 -0.9410 -0.0013 H 0 0 0 0 0 0 -2.0834 -0.9994 0.2757 H 0 0 0 0 0 0 -3.1089 1.0370 -1.7573 H 0 0 0 0 0 0 -3.2155 -0.6408 -2.1473 H 0 0 0 0 0 0 -1.1973 0.1172 -3.0953 H 0 0 0 0 0 0 -0.7918 -0.9876 -1.8249 H 0 0 0 0 0 0 -0.5726 2.0729 -1.6590 H 0 0 0 0 0 0 0.6986 0.9646 -2.0283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03051428 > -5.39614 > 0.000104305 > 1 > 8_R_9_7_36 > 8_R_9_7_36 > ZINC03051428-3118 $$$$ ZINC03051430 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2081 -2.6153 -0.2183 C 0 0 0 0 0 0 0.6943 -1.6724 0.8913 C 0 0 1 0 0 0 0.7403 -2.2519 1.8153 H 0 0 0 0 0 0 2.1082 -1.1434 0.5987 C 0 0 0 0 0 0 2.5713 -0.1599 1.6860 C 0 0 2 0 0 0 2.6445 -0.7052 2.6289 H 0 0 0 0 0 0 1.5298 0.9607 1.8684 C 0 0 0 0 0 0 0.1994 0.4046 2.1645 N 0 0 0 0 0 0 -0.2928 -0.5081 1.1162 C 0 0 0 0 0 0 -0.4026 0.6201 3.3629 C 0 0 0 0 0 0 0.1789 1.1312 4.3201 O 0 0 0 0 0 0 -1.8480 0.2366 3.5299 C 0 0 0 0 0 0 -2.8348 0.7050 2.6317 C 0 0 0 0 0 0 -4.1879 0.3628 2.8196 C 0 0 0 0 0 0 -4.5698 -0.4363 3.9164 C 0 0 0 0 0 0 -3.5948 -0.8792 4.8331 C 0 0 0 0 0 0 -2.2413 -0.5381 4.6425 C 0 0 0 0 0 0 -6.0298 -0.7796 4.1180 C 0 0 0 0 0 0 -6.7865 0.3959 4.5358 N 0 0 2 0 0 0 -8.1967 0.8151 3.6631 S 0 0 0 0 0 0 -8.6913 2.0706 4.2416 O 0 0 0 0 0 0 -7.8661 0.7155 2.2342 O 0 0 0 0 0 0 -9.3305 -0.5038 4.0912 C 0 0 0 0 0 0 -9.9067 -1.2975 3.0795 C 0 0 0 0 0 0 -10.7813 -2.3462 3.4320 C 0 0 0 0 0 0 -11.0714 -2.5971 4.7883 C 0 0 0 0 0 0 -10.4893 -1.8023 5.7962 C 0 0 0 0 0 0 -9.6143 -0.7527 5.4482 C 0 0 0 0 0 0 -11.9083 -3.6051 5.1236 F 0 0 0 0 0 0 3.9621 0.4090 1.3728 C 0 0 0 0 0 0 0.8901 -3.4566 -0.3462 H 0 0 0 0 0 0 -0.7753 -3.0249 0.0152 H 0 0 0 0 0 0 0.1342 -2.0993 -1.1762 H 0 0 0 0 0 0 2.8096 -1.9760 0.5280 H 0 0 0 0 0 0 2.1198 -0.6469 -0.3729 H 0 0 0 0 0 0 1.8686 1.6565 2.6386 H 0 0 0 0 0 0 1.4555 1.5539 0.9561 H 0 0 0 0 0 0 -0.4224 0.0624 0.1955 H 0 0 0 0 0 0 -1.2675 -0.9372 1.3430 H 0 0 0 0 0 0 -2.5548 1.3304 1.7958 H 0 0 0 0 0 0 -4.9360 0.7215 2.1250 H 0 0 0 0 0 0 -3.8786 -1.4724 5.6906 H 0 0 0 0 0 0 -1.4976 -0.8677 5.3550 H 0 0 0 0 0 0 -6.4294 -1.1829 3.1859 H 0 0 0 0 0 0 -6.1411 -1.5619 4.8695 H 0 0 0 0 0 0 -6.1799 1.2125 4.5938 H 0 0 0 0 0 0 -9.6779 -1.0972 2.0426 H 0 0 0 0 0 0 -11.2322 -2.9602 2.6661 H 0 0 0 0 0 0 -10.7174 -2.0005 6.8332 H 0 0 0 0 0 0 -9.1597 -0.1333 6.2081 H 0 0 0 0 0 0 3.9615 0.9752 0.4408 H 0 0 0 0 0 0 4.3010 1.0760 2.1664 H 0 0 0 0 0 0 4.7009 -0.3874 1.2779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03051430 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > 9.30349 > 0.000144156 > 1 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > 19_R_20_18_46 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > 19_R_20_18_46 > ZINC03051430-3119 $$$$ ZINC03051460 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.6075 13.0627 8.2514 C 0 0 0 0 0 0 3.2958 11.7041 8.8903 C 0 0 0 0 0 0 3.1015 10.5932 7.8487 C 0 0 0 0 0 0 2.7897 9.2350 8.4938 C 0 0 0 0 0 0 2.6126 8.2080 7.4780 N 0 0 0 0 0 0 2.3578 6.9236 7.7514 C 0 0 0 0 0 0 2.2183 6.4961 8.8953 O 0 0 0 0 0 0 2.1696 6.0334 6.5566 C 0 0 0 0 0 0 1.2688 4.9484 6.6278 C 0 0 0 0 0 0 1.0879 4.0938 5.5226 C 0 0 0 0 0 0 1.8201 4.3089 4.3377 C 0 0 0 0 0 0 2.7285 5.3838 4.2621 C 0 0 0 0 0 0 2.9088 6.2380 5.3676 C 0 0 0 0 0 0 1.6266 3.4076 3.1378 C 0 0 0 0 0 0 0.8502 4.0828 2.1033 N 0 0 2 0 0 0 1.5112 4.1971 0.5298 S 0 0 0 0 0 0 2.9138 4.6105 0.6797 O 0 0 0 0 0 0 0.5670 4.9929 -0.2644 O 0 0 0 0 0 0 1.4613 2.5006 -0.0427 C 0 0 0 0 0 0 0.2304 1.8159 -0.0561 C 0 0 0 0 0 0 0.1841 0.4737 -0.4859 C 0 0 0 0 0 0 1.3660 -0.1757 -0.8955 C 0 0 0 0 0 0 2.5958 0.5127 -0.8765 C 0 0 0 0 0 0 2.6467 1.8552 -0.4475 C 0 0 0 0 0 0 1.3205 -1.4637 -1.3053 F 0 0 0 0 0 0 4.5238 13.0224 7.6615 H 0 0 0 0 0 0 2.7995 13.3866 7.5946 H 0 0 0 0 0 0 3.7400 13.8300 9.0149 H 0 0 0 0 0 0 2.3978 11.7933 9.5035 H 0 0 0 0 0 0 4.1052 11.4327 9.5697 H 0 0 0 0 0 0 4.0026 10.5101 7.2390 H 0 0 0 0 0 0 2.2915 10.8717 7.1727 H 0 0 0 0 0 0 1.8830 9.3007 9.0984 H 0 0 0 0 0 0 3.5979 8.9399 9.1660 H 0 0 0 0 0 0 2.6520 8.4751 6.5080 H 0 0 0 0 0 0 0.7118 4.7740 7.5383 H 0 0 0 0 0 0 0.3868 3.2745 5.5926 H 0 0 0 0 0 0 3.2937 5.5503 3.3545 H 0 0 0 0 0 0 3.6274 7.0414 5.2957 H 0 0 0 0 0 0 1.1141 2.4897 3.4277 H 0 0 0 0 0 0 2.6043 3.1105 2.7539 H 0 0 0 0 0 0 0.5835 5.0164 2.4113 H 0 0 0 0 0 0 -0.6662 2.3289 0.2609 H 0 0 0 0 0 0 -0.7544 -0.0608 -0.5039 H 0 0 0 0 0 0 3.4968 0.0072 -1.1921 H 0 0 0 0 0 0 3.5847 2.3914 -0.4291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03051460 > -21.2749 > 0.000114002 > 1 > 15_R_16_14_42 > 15_R_16_14_42 > ZINC03051460-3120 $$$$ ZINC03051475 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.4138 11.3996 9.9917 C 0 0 0 0 0 0 3.2153 11.5929 9.0470 C 0 0 0 0 0 0 3.3059 12.9569 8.3454 C 0 0 0 0 0 0 3.0885 10.4553 8.0132 C 0 0 0 0 0 0 2.7352 9.0897 8.6268 C 0 0 0 0 0 0 2.5619 8.0850 7.5877 N 0 0 0 0 0 0 2.2523 6.8063 7.8295 C 0 0 0 0 0 0 2.0523 6.3666 8.9596 O 0 0 0 0 0 0 2.0819 5.9417 6.6135 C 0 0 0 0 0 0 1.1420 4.8881 6.6306 C 0 0 0 0 0 0 0.9764 4.0574 5.5050 C 0 0 0 0 0 0 1.7628 4.2646 4.3540 C 0 0 0 0 0 0 2.7102 5.3079 4.3325 C 0 0 0 0 0 0 2.8751 6.1382 5.4584 C 0 0 0 0 0 0 1.5869 3.3892 3.1324 C 0 0 0 0 0 0 0.8760 4.1069 2.0795 N 0 0 2 0 0 0 1.6032 4.2224 0.5356 S 0 0 0 0 0 0 3.0119 4.5846 0.7478 O 0 0 0 0 0 0 0.7193 5.0628 -0.2819 O 0 0 0 0 0 0 1.5185 2.5377 -0.0669 C 0 0 0 0 0 0 0.2665 1.8965 -0.1406 C 0 0 0 0 0 0 0.1918 0.5635 -0.5944 C 0 0 0 0 0 0 1.3664 -0.1201 -0.9678 C 0 0 0 0 0 0 2.6172 0.5248 -0.8886 C 0 0 0 0 0 0 2.6965 1.8580 -0.4353 C 0 0 0 0 0 0 1.2935 -1.3992 -1.4007 F 0 0 0 0 0 0 4.4978 12.2306 10.6930 H 0 0 0 0 0 0 4.3187 10.4922 10.5880 H 0 0 0 0 0 0 5.3521 11.3391 9.4393 H 0 0 0 0 0 0 2.3082 11.6020 9.6539 H 0 0 0 0 0 0 2.4351 13.1368 7.7139 H 0 0 0 0 0 0 3.3535 13.7709 9.0697 H 0 0 0 0 0 0 4.1931 13.0230 7.7145 H 0 0 0 0 0 0 4.0147 10.3766 7.4417 H 0 0 0 0 0 0 2.3105 10.7211 7.2957 H 0 0 0 0 0 0 1.8163 9.1629 9.2116 H 0 0 0 0 0 0 3.5193 8.7557 9.3080 H 0 0 0 0 0 0 2.6511 8.3648 6.6246 H 0 0 0 0 0 0 0.5429 4.7195 7.5152 H 0 0 0 0 0 0 0.2451 3.2623 5.5334 H 0 0 0 0 0 0 3.3170 5.4683 3.4511 H 0 0 0 0 0 0 3.6234 6.9169 5.4286 H 0 0 0 0 0 0 1.0320 2.4853 3.3864 H 0 0 0 0 0 0 2.5684 3.0642 2.7825 H 0 0 0 0 0 0 0.6293 5.0443 2.3925 H 0 0 0 0 0 0 -0.6241 2.4354 0.1493 H 0 0 0 0 0 0 -0.7629 0.0623 -0.6585 H 0 0 0 0 0 0 3.5123 -0.0067 -1.1768 H 0 0 0 0 0 0 3.6507 2.3609 -0.3708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC03051475 > -19.3856 > 0.000103194 > 1 > 16_R_17_15_45 > 16_R_17_15_45 > ZINC03051475-3121 $$$$ ZINC03051641 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.1070 -5.9512 -2.3847 C 0 0 0 0 0 0 6.6138 -6.0091 -3.6977 C 0 0 0 0 0 0 7.6542 -5.1464 -4.0910 C 0 0 0 0 0 0 8.1889 -4.2266 -3.1696 C 0 0 0 0 0 0 7.6837 -4.1693 -1.8561 C 0 0 0 0 0 0 6.6385 -5.0300 -1.4569 C 0 0 0 0 0 0 6.0835 -4.9593 -0.0374 C 0 0 0 0 0 0 4.7669 -4.2706 0.0537 N 0 0 0 0 0 0 4.8112 -2.9060 -0.0636 C 0 0 0 0 0 0 5.8561 -2.2498 -0.1155 O 0 0 0 0 0 0 3.5016 -2.1742 -0.1087 C 0 0 0 0 0 0 3.4297 -0.7723 -0.2570 C 0 0 0 0 0 0 2.1740 -0.1316 -0.2936 C 0 0 0 0 0 0 0.9815 -0.8857 -0.1704 C 0 0 0 0 0 0 1.0626 -2.2890 -0.0363 C 0 0 0 0 0 0 2.3215 -2.9191 -0.0039 C 0 0 0 0 0 0 2.4343 -4.3118 0.1312 N 0 0 0 0 0 0 1.5847 -4.8540 0.2032 H 0 0 0 0 0 0 3.5979 -5.0118 0.1571 C 0 0 0 0 0 0 3.4374 -6.6656 0.3187 S 0 0 0 0 0 0 -0.3663 -0.2267 -0.2255 C 0 0 0 0 0 0 -1.3514 -0.8319 -0.6419 O 0 0 0 0 0 0 -0.4248 1.0138 0.2645 N 0 0 0 0 0 0 -1.6212 1.8351 0.3365 C 0 0 0 0 0 0 -1.2183 3.3006 0.1451 C 0 0 1 0 0 0 -0.8273 3.4568 -0.8627 H 0 0 0 0 0 0 -2.3265 4.3120 0.4339 C 0 0 0 0 0 0 -1.5803 5.5322 0.9608 C 0 0 0 0 0 0 -0.1282 5.0664 1.0884 C 0 0 0 0 0 0 -0.2095 3.6491 1.0809 O 0 0 0 0 0 0 8.2719 -5.2157 -5.6998 Cl 0 0 0 0 0 0 5.3124 -6.6234 -2.0957 H 0 0 0 0 0 0 6.2059 -6.7165 -4.4046 H 0 0 0 0 0 0 8.9855 -3.5633 -3.4724 H 0 0 0 0 0 0 8.0954 -3.4526 -1.1594 H 0 0 0 0 0 0 6.8080 -4.4409 0.5945 H 0 0 0 0 0 0 6.0981 -5.9642 0.3814 H 0 0 0 0 0 0 4.3361 -0.1895 -0.3498 H 0 0 0 0 0 0 2.1385 0.9405 -0.4272 H 0 0 0 0 0 0 0.1530 -2.8697 0.0385 H 0 0 0 0 0 0 0.4154 1.4323 0.6347 H 0 0 0 0 0 0 -2.3529 1.5451 -0.4203 H 0 0 0 0 0 0 -2.0860 1.6840 1.3114 H 0 0 0 0 0 0 -2.9241 4.5300 -0.4518 H 0 0 0 0 0 0 -2.9992 3.9359 1.2060 H 0 0 0 0 0 0 -1.6621 6.3889 0.2910 H 0 0 0 0 0 0 -1.9787 5.8284 1.9319 H 0 0 0 0 0 0 0.4595 5.3977 0.2306 H 0 0 0 0 0 0 0.3547 5.4350 1.9939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03051641 > 25_R_30_24_27_26 > -5.3654 > 9.38022e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03051641-3122 $$$$ ZINC03051668 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -8.9215 3.1479 10.8162 C 0 0 0 0 0 0 -8.1047 2.0028 11.0298 C 0 0 0 0 0 0 -7.3785 1.8244 9.8852 C 0 0 0 0 0 0 -7.6960 2.7916 8.9729 O 0 0 0 0 0 0 -8.6348 3.5866 9.5551 C 0 0 0 0 0 0 -6.3536 0.8159 9.4726 C 0 0 0 0 0 0 -5.8697 1.0657 8.1264 N 0 0 0 0 0 0 -4.9284 0.3423 7.5173 C 0 0 0 0 0 0 -4.4028 -0.6416 8.0326 O 0 0 0 0 0 0 -4.5971 0.7528 6.1119 C 0 0 0 0 0 0 -4.6665 2.1082 5.7069 C 0 0 0 0 0 0 -4.3351 2.4755 4.3864 C 0 0 0 0 0 0 -3.9204 1.4909 3.4640 C 0 0 0 0 0 0 -3.8357 0.1546 3.8712 C 0 0 0 0 0 0 -4.1670 -0.2233 5.1867 C 0 0 0 0 0 0 -3.4077 -0.7931 2.9280 N 0 0 0 0 0 0 -3.3397 -1.7584 3.2185 H 0 0 0 0 0 0 -3.0506 -0.5260 1.6452 C 0 0 0 0 0 0 -2.5701 -1.8463 0.7439 S 0 0 0 0 0 0 -3.1343 0.8002 1.2446 N 0 0 0 0 0 0 -3.5574 1.8272 2.0469 C 0 0 0 0 0 0 -3.6736 2.9973 1.6695 O 0 0 0 0 0 0 -2.6537 1.2071 -0.1040 C 0 0 0 0 0 0 -1.2918 1.8934 -0.0826 C 0 0 0 0 0 0 -1.1937 3.2870 -0.3381 C 0 0 0 0 0 0 0.0581 3.9428 -0.3104 C 0 0 0 0 0 0 1.1946 3.1712 -0.0239 C 0 0 0 0 0 0 1.1056 1.8176 0.2244 C 0 0 0 0 0 0 -0.1250 1.1429 0.2030 C 0 0 0 0 0 0 2.3428 1.3185 0.4725 O 0 0 0 0 0 0 3.2236 2.4075 0.3679 C 0 0 0 0 0 0 2.4903 3.5654 0.0604 O 0 0 0 0 0 0 -9.6300 3.5949 11.4989 H 0 0 0 0 0 0 -8.0541 1.3838 11.9141 H 0 0 0 0 0 0 -8.9893 4.4074 8.9476 H 0 0 0 0 0 0 -6.7809 -0.1868 9.5223 H 0 0 0 0 0 0 -5.5140 0.8371 10.1694 H 0 0 0 0 0 0 -6.2984 1.8325 7.6322 H 0 0 0 0 0 0 -4.9623 2.8792 6.4045 H 0 0 0 0 0 0 -4.3917 3.5123 4.0836 H 0 0 0 0 0 0 -4.0935 -1.2566 5.4983 H 0 0 0 0 0 0 -3.3819 1.8849 -0.5545 H 0 0 0 0 0 0 -2.6093 0.4016 -0.8350 H 0 0 0 0 0 0 -2.0849 3.8627 -0.5445 H 0 0 0 0 0 0 0.1405 5.0026 -0.4993 H 0 0 0 0 0 0 -0.1656 0.0814 0.3956 H 0 0 0 0 0 0 3.9501 2.2145 -0.4223 H 0 0 0 0 0 0 3.7474 2.5464 1.3142 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03051668 > -7.75174 > 8.24643e-05 > 1 > ZINC03051668-3123 $$$$ ZINC03054032 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.6038 -0.8965 2.0974 C 0 0 0 0 0 0 -8.5039 -1.1978 1.2518 O 0 0 0 0 0 0 -8.7588 -2.1768 0.2922 C 0 0 0 0 0 0 -7.6006 -3.1764 0.3518 C 0 0 0 0 0 0 -6.3549 -2.4893 0.0650 N 0 0 0 0 0 0 -5.1428 -3.0307 0.1851 C 0 0 0 0 0 0 -4.9638 -4.2032 0.5108 O 0 0 0 0 0 0 -3.9945 -2.1325 -0.1739 C 0 0 0 0 0 0 -2.8284 -2.6790 -0.7495 C 0 0 0 0 0 0 -1.7403 -1.8493 -1.0842 C 0 0 0 0 0 0 -1.7907 -0.4610 -0.8403 C 0 0 0 0 0 0 -2.9509 0.0820 -0.2444 C 0 0 0 0 0 0 -4.0421 -0.7443 0.0890 C 0 0 0 0 0 0 -0.6214 0.3598 -1.2113 C 0 0 0 0 0 0 -0.5448 1.6198 -1.6975 C 0 0 0 0 0 0 -1.6929 2.4087 -2.1786 C 0 0 0 0 0 0 -2.7272 1.9261 -2.6289 O 0 0 0 0 0 0 -1.6132 3.7490 -2.1195 N 0 0 0 0 0 0 -0.5422 4.5590 -1.6812 C 0 0 0 0 0 0 -0.7782 5.9170 -1.3813 C 0 0 0 0 0 0 0.2843 6.7387 -0.9540 C 0 0 0 0 0 0 1.5842 6.2079 -0.8331 C 0 0 0 0 0 0 1.8230 4.8548 -1.1445 C 0 0 0 0 0 0 0.7589 4.0378 -1.5710 C 0 0 0 0 0 0 1.0477 2.3604 -1.9859 S 0 0 0 0 0 0 -8.7650 -1.6392 -0.9913 O 0 0 0 0 0 0 -9.8366 -0.7502 -1.2598 C 0 0 0 0 0 0 -10.4706 -0.5546 1.5314 H 0 0 0 0 0 0 -9.8934 -1.7677 2.6865 H 0 0 0 0 0 0 -9.3231 -0.1038 2.7910 H 0 0 0 0 0 0 -9.7014 -2.7009 0.4749 H 0 0 0 0 0 0 -7.7696 -3.9686 -0.3789 H 0 0 0 0 0 0 -7.5698 -3.6305 1.3437 H 0 0 0 0 0 0 -6.4417 -1.5363 -0.2540 H 0 0 0 0 0 0 -2.7723 -3.7416 -0.9405 H 0 0 0 0 0 0 -0.8619 -2.2873 -1.5354 H 0 0 0 0 0 0 -3.0109 1.1383 -0.0305 H 0 0 0 0 0 0 -4.9108 -0.3021 0.5547 H 0 0 0 0 0 0 0.3216 -0.1075 -0.9693 H 0 0 0 0 0 0 -2.4538 4.2180 -2.4128 H 0 0 0 0 0 0 -1.7703 6.3358 -1.4697 H 0 0 0 0 0 0 0.1021 7.7778 -0.7190 H 0 0 0 0 0 0 2.3988 6.8385 -0.5062 H 0 0 0 0 0 0 2.8191 4.4452 -1.0611 H 0 0 0 0 0 0 -9.8007 -0.4450 -2.3055 H 0 0 0 0 0 0 -10.8034 -1.2223 -1.0812 H 0 0 0 0 0 0 -9.7645 0.1518 -0.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03054032 > 0.26218 > 8.52739e-05 > 1 > ZINC03054032-3124 $$$$ ZINC03054129 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.5965 1.0817 3.4002 C 0 0 0 0 0 0 2.6246 0.1066 3.7003 C 0 0 0 0 0 0 1.3080 0.2574 3.2227 C 0 0 0 0 0 0 0.9678 1.3849 2.4513 C 0 0 0 0 0 0 1.9295 2.3659 2.1597 C 0 0 0 0 0 0 3.2511 2.2090 2.6282 C 0 0 0 0 0 0 1.6033 3.5013 1.3888 N 0 0 0 0 0 0 0.3988 4.0183 1.0957 C 0 0 0 0 0 0 0.3802 5.0914 0.4979 O 0 0 0 0 0 0 -0.8190 3.3127 1.5290 C 0 0 0 0 0 0 -1.9793 4.0024 1.6252 C 0 0 0 0 0 0 -3.3286 3.4994 1.9387 C 0 0 0 0 0 0 -3.8213 2.2707 1.4464 C 0 0 0 0 0 0 -5.1150 1.8271 1.7847 C 0 0 0 0 0 0 -5.9457 2.6122 2.6171 C 0 0 0 0 0 0 -5.4493 3.8337 3.1191 C 0 0 0 0 0 0 -4.1558 4.2747 2.7774 C 0 0 0 0 0 0 -7.3218 2.1503 3.0030 C 0 0 0 0 0 0 -7.8250 2.4666 4.0792 O 0 0 0 0 0 0 -7.9687 1.4371 2.0776 N 0 0 0 0 0 0 -9.3106 0.8971 2.2133 C 0 0 0 0 0 0 -9.3640 -0.4644 1.5136 C 0 0 1 0 0 0 -8.7049 -1.1750 2.0173 H 0 0 0 0 0 0 -10.7646 -1.0599 1.3810 C 0 0 0 0 0 0 -10.6944 -1.8743 0.0948 C 0 0 0 0 0 0 -9.3320 -1.5212 -0.5068 C 0 0 0 0 0 0 -8.9438 -0.3321 0.1646 O 0 0 0 0 0 0 -0.6579 1.5573 1.8270 S 0 0 0 0 0 0 4.6078 0.9652 3.7635 H 0 0 0 0 0 0 2.8887 -0.7580 4.2925 H 0 0 0 0 0 0 0.5610 -0.4912 3.4432 H 0 0 0 0 0 0 4.0050 2.9508 2.4076 H 0 0 0 0 0 0 2.3698 4.0739 1.0769 H 0 0 0 0 0 0 -1.9542 5.0602 1.3983 H 0 0 0 0 0 0 -3.2145 1.6629 0.7923 H 0 0 0 0 0 0 -5.4566 0.8761 1.4031 H 0 0 0 0 0 0 -6.0663 4.4361 3.7713 H 0 0 0 0 0 0 -3.7960 5.2135 3.1730 H 0 0 0 0 0 0 -7.5061 1.2572 1.1993 H 0 0 0 0 0 0 -9.5962 0.7904 3.2617 H 0 0 0 0 0 0 -10.0121 1.5962 1.7569 H 0 0 0 0 0 0 -11.0411 -1.6589 2.2492 H 0 0 0 0 0 0 -11.5077 -0.2690 1.2703 H 0 0 0 0 0 0 -10.7757 -2.9459 0.2800 H 0 0 0 0 0 0 -11.5032 -1.5892 -0.5791 H 0 0 0 0 0 0 -8.6034 -2.3062 -0.2976 H 0 0 0 0 0 0 -9.3730 -1.3749 -1.5866 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03054129 > 22_R_27_21_24_23 > 16.3182 > 4.73608e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC03054129-3125 $$$$ ZINC03054133 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.2891 0.8174 3.6340 C 0 0 0 0 0 0 2.2447 -0.1143 3.7963 C 0 0 0 0 0 0 0.9845 0.1360 3.2185 C 0 0 0 0 0 0 0.7729 1.3191 2.4852 C 0 0 0 0 0 0 1.8069 2.2566 2.3306 C 0 0 0 0 0 0 3.0724 2.0005 2.8995 C 0 0 0 0 0 0 1.6101 3.4466 1.5992 N 0 0 0 0 0 0 0.4655 4.0457 1.2321 C 0 0 0 0 0 0 0.5573 5.1475 0.6967 O 0 0 0 0 0 0 -0.8219 3.3895 1.5168 C 0 0 0 0 0 0 -1.9492 4.1376 1.5433 C 0 0 0 0 0 0 -3.3452 3.6947 1.7070 C 0 0 0 0 0 0 -3.8511 2.5222 1.1038 C 0 0 0 0 0 0 -5.1907 2.1328 1.3003 C 0 0 0 0 0 0 -6.0487 2.9071 2.1150 C 0 0 0 0 0 0 -5.5492 4.0892 2.7012 C 0 0 0 0 0 0 -4.2095 4.4760 2.5015 C 0 0 0 0 0 0 -7.4833 2.5163 2.3277 C 0 0 0 0 0 0 -8.3537 3.3604 2.5316 O 0 0 0 0 0 0 -7.7245 1.2029 2.3428 N 0 0 0 0 0 0 -9.0241 0.5855 2.5445 C 0 0 0 0 0 0 -9.1115 -0.6691 1.6701 C 0 0 2 0 0 0 -9.0700 -0.3973 0.6130 H 0 0 0 0 0 0 -10.3340 -1.5465 1.9326 C 0 0 0 0 0 0 -9.8488 -2.9542 1.6077 C 0 0 0 0 0 0 -8.3427 -2.7967 1.3845 C 0 0 0 0 0 0 -8.0270 -1.5376 1.9595 O 0 0 0 0 0 0 -0.7810 1.6156 1.7370 S 0 0 0 0 0 0 4.2574 0.6247 4.0740 H 0 0 0 0 0 0 2.4102 -1.0218 4.3594 H 0 0 0 0 0 0 0.1828 -0.5789 3.3330 H 0 0 0 0 0 0 3.8808 2.7081 2.7847 H 0 0 0 0 0 0 2.4302 3.9900 1.3871 H 0 0 0 0 0 0 -1.8499 5.2017 1.3739 H 0 0 0 0 0 0 -3.2200 1.9229 0.4649 H 0 0 0 0 0 0 -5.5521 1.2416 0.8085 H 0 0 0 0 0 0 -6.1991 4.7022 3.3104 H 0 0 0 0 0 0 -3.8455 5.3804 2.9673 H 0 0 0 0 0 0 -6.9492 0.5705 2.2135 H 0 0 0 0 0 0 -9.1262 0.3315 3.6001 H 0 0 0 0 0 0 -9.8367 1.2714 2.2967 H 0 0 0 0 0 0 -10.6233 -1.4952 2.9832 H 0 0 0 0 0 0 -11.1940 -1.2444 1.3342 H 0 0 0 0 0 0 -10.0509 -3.6271 2.4419 H 0 0 0 0 0 0 -10.3356 -3.3640 0.7221 H 0 0 0 0 0 0 -7.7627 -3.6002 1.8396 H 0 0 0 0 0 0 -8.1118 -2.7728 0.3182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03054133 > 22_S_27_21_24_23 > 16.3155 > 7.80673e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC03054133-3126 $$$$ ZINC03054209 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.3163 0.5888 -6.0961 C 0 0 0 0 0 0 -2.4925 -0.1848 -5.0661 C 0 0 0 0 0 0 -2.7119 0.3945 -3.7914 O 0 0 0 0 0 0 -1.9884 -0.2543 -2.7595 C 0 0 0 0 0 0 -2.2967 0.4530 -1.4353 C 0 0 0 0 0 0 -1.5614 -0.1808 -0.2457 C 0 0 0 0 0 0 -1.8753 0.5135 0.9954 N 0 0 0 0 0 0 -1.4217 0.1374 2.1962 C 0 0 0 0 0 0 -0.6698 -0.8213 2.3590 O 0 0 0 0 0 0 -1.8300 1.0170 3.3416 C 0 0 0 0 0 0 -3.1090 1.6175 3.3823 C 0 0 0 0 0 0 -3.4767 2.4373 4.4671 C 0 0 0 0 0 0 -2.5784 2.6691 5.5324 C 0 0 0 0 0 0 -1.3116 2.0501 5.4986 C 0 0 0 0 0 0 -0.9419 1.2266 4.4172 C 0 0 0 0 0 0 -2.9108 3.5268 6.6866 C 0 0 0 0 0 0 -3.6283 4.6715 6.7578 C 0 0 0 0 0 0 -4.0840 5.4538 5.5946 C 0 0 0 0 0 0 -3.5333 5.4519 4.4978 O 0 0 0 0 0 0 -5.1806 6.2187 5.7313 N 0 0 0 0 0 0 -5.9872 6.4239 6.8726 C 0 0 0 0 0 0 -7.2716 6.9871 6.7208 C 0 0 0 0 0 0 -8.0821 7.2072 7.8527 C 0 0 0 0 0 0 -7.6088 6.8728 9.1373 C 0 0 0 0 0 0 -6.3212 6.3219 9.2907 C 0 0 0 0 0 0 -5.5151 6.1038 8.1574 C 0 0 0 0 0 0 -3.9022 5.4440 8.3378 S 0 0 0 0 0 0 -4.3791 0.5444 -5.8577 H 0 0 0 0 0 0 -3.0224 1.6383 -6.1212 H 0 0 0 0 0 0 -3.1786 0.1773 -7.0960 H 0 0 0 0 0 0 -1.4335 -0.1407 -5.3256 H 0 0 0 0 0 0 -2.7901 -1.2346 -5.0619 H 0 0 0 0 0 0 -0.9179 -0.2142 -2.9680 H 0 0 0 0 0 0 -2.2768 -1.3052 -2.7020 H 0 0 0 0 0 0 -3.3732 0.4257 -1.2615 H 0 0 0 0 0 0 -2.0214 1.5048 -1.5231 H 0 0 0 0 0 0 -1.8376 -1.2327 -0.1494 H 0 0 0 0 0 0 -0.4823 -0.1506 -0.4080 H 0 0 0 0 0 0 -2.4323 1.3524 0.9573 H 0 0 0 0 0 0 -3.8225 1.4494 2.5892 H 0 0 0 0 0 0 -4.4597 2.8833 4.4770 H 0 0 0 0 0 0 -0.6107 2.2088 6.3053 H 0 0 0 0 0 0 0.0326 0.7583 4.4075 H 0 0 0 0 0 0 -2.5904 3.1141 7.6318 H 0 0 0 0 0 0 -5.4610 6.6809 4.8825 H 0 0 0 0 0 0 -7.6462 7.2477 5.7415 H 0 0 0 0 0 0 -9.0683 7.6338 7.7356 H 0 0 0 0 0 0 -8.2303 7.0425 10.0050 H 0 0 0 0 0 0 -5.9507 6.0715 10.2740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 M END > ZINC03054209 > 14.6769 > 6.58826e-05 > 1 > ZINC03054209-3127 $$$$ ZINC03059255 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2566 9.0487 1.6456 C 0 0 0 0 0 0 -4.4266 7.5824 1.3913 C 0 0 0 0 0 0 -5.3808 6.6909 1.9640 C 0 0 0 0 0 0 -5.0729 5.4941 1.3806 C 0 0 0 0 0 0 -4.0151 5.6917 0.5288 N 0 0 0 0 0 0 -3.5499 4.9912 -0.0417 H 0 0 0 0 0 0 -3.6147 6.9782 0.5315 N 0 0 0 0 0 0 -5.6609 4.2831 1.5446 N 0 0 0 0 0 0 -6.5787 3.9044 2.4551 C 0 0 0 0 0 0 -7.1010 4.6594 3.2715 O 0 0 0 0 0 0 -7.0111 2.4338 2.4405 C 0 0 0 0 0 0 -5.8453 1.3033 1.6131 S 0 0 0 0 0 0 -4.4018 1.3579 2.7453 C 0 0 0 0 0 0 -4.4929 1.7665 3.9831 N 0 0 0 0 0 0 -3.3353 1.7710 4.7689 C 0 0 0 0 0 0 -3.2557 2.1854 6.1282 C 0 0 0 0 0 0 -1.9732 2.0679 6.6136 C 0 0 0 0 0 0 -0.8571 1.4506 5.4045 S 0 0 0 0 0 0 -2.1528 1.3579 4.2490 C 0 0 0 0 0 0 -2.0021 0.9034 2.8663 C 0 0 0 0 0 0 -0.9060 0.5548 2.4231 O 0 0 0 0 0 0 -3.1637 0.9276 2.1468 N 0 0 0 0 0 0 -3.1043 0.6137 0.6997 C 0 0 0 0 0 0 -2.9949 1.8444 -0.1987 C 0 0 0 0 0 0 -1.9210 2.7498 -0.0536 C 0 0 0 0 0 0 -1.8098 3.8649 -0.9061 C 0 0 0 0 0 0 -2.7757 4.0875 -1.9057 C 0 0 0 0 0 0 -3.8536 3.1939 -2.0508 C 0 0 0 0 0 0 -3.9588 2.0728 -1.2047 C 0 0 0 0 0 0 -3.2608 9.2638 2.0330 H 0 0 0 0 0 0 -4.3890 9.6215 0.7278 H 0 0 0 0 0 0 -4.9829 9.4103 2.3730 H 0 0 0 0 0 0 -6.1566 6.9063 2.6846 H 0 0 0 0 0 0 -5.3321 3.5530 0.9325 H 0 0 0 0 0 0 -7.9740 2.3706 1.9345 H 0 0 0 0 0 0 -7.1760 2.0989 3.4653 H 0 0 0 0 0 0 -4.1103 2.5450 6.6840 H 0 0 0 0 0 0 -1.6109 2.3075 7.6029 H 0 0 0 0 0 0 -3.9263 -0.0307 0.3895 H 0 0 0 0 0 0 -2.2348 -0.0067 0.4737 H 0 0 0 0 0 0 -1.1591 2.5831 0.6957 H 0 0 0 0 0 0 -0.9779 4.5475 -0.7961 H 0 0 0 0 0 0 -2.6860 4.9426 -2.5621 H 0 0 0 0 0 0 -4.5898 3.3599 -2.8249 H 0 0 0 0 0 0 -4.7786 1.3817 -1.3426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03059255 > -9.13616 > 9.96655e-05 > 1 > ZINC03059255-3128 $$$$ ZINC03059255 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.5545 10.0255 0.1791 C 0 0 0 0 0 0 -6.0007 8.6614 0.4134 C 0 0 0 0 0 0 -6.0459 7.8490 1.5113 C 0 0 0 0 0 0 -5.3344 6.6833 1.1004 C 0 0 0 0 0 0 -4.8828 6.7574 -0.1389 N 0 0 0 0 0 0 -5.0926 8.3140 -1.4807 H 0 0 0 0 0 0 -5.2965 7.9720 -0.5506 N 0 0 0 0 0 0 -5.0896 5.5318 1.8745 N 0 0 0 0 0 0 -5.5164 5.2360 3.1151 C 0 0 0 0 0 0 -6.1925 5.9815 3.8216 O 0 0 0 0 0 0 -5.0938 3.8779 3.6683 C 0 0 0 0 0 0 -5.2516 2.5430 2.4467 S 0 0 0 0 0 0 -4.0530 1.3176 3.0825 C 0 0 0 0 0 0 -3.6629 1.2938 4.3304 N 0 0 0 0 0 0 -2.7655 0.2946 4.7246 C 0 0 0 0 0 0 -2.2504 0.1126 6.0391 C 0 0 0 0 0 0 -1.3934 -0.9628 6.0977 C 0 0 0 0 0 0 -1.2140 -1.7571 4.5403 S 0 0 0 0 0 0 -2.3125 -0.6145 3.8254 C 0 0 0 0 0 0 -2.7024 -0.6092 2.4145 C 0 0 0 0 0 0 -2.2426 -1.4335 1.6217 O 0 0 0 0 0 0 -3.5764 0.3886 2.0880 N 0 0 0 0 0 0 -3.9166 0.5923 0.6592 C 0 0 0 0 0 0 -3.1573 1.7467 0.0092 C 0 0 0 0 0 0 -1.7500 1.8232 0.0961 C 0 0 0 0 0 0 -1.0626 2.9167 -0.4650 C 0 0 0 0 0 0 -1.7772 3.9399 -1.1165 C 0 0 0 0 0 0 -3.1788 3.8622 -1.2187 C 0 0 0 0 0 0 -3.8656 2.7647 -0.6660 C 0 0 0 0 0 0 -5.7594 10.7339 -0.0543 H 0 0 0 0 0 0 -7.2638 10.0211 -0.6487 H 0 0 0 0 0 0 -7.0767 10.3893 1.0645 H 0 0 0 0 0 0 -6.5161 8.0569 2.4618 H 0 0 0 0 0 0 -4.5449 4.8262 1.4032 H 0 0 0 0 0 0 -5.6831 3.6298 4.5516 H 0 0 0 0 0 0 -4.0554 3.9650 3.9892 H 0 0 0 0 0 0 -2.5162 0.7526 6.8685 H 0 0 0 0 0 0 -0.8552 -1.3406 6.9550 H 0 0 0 0 0 0 -4.9926 0.7047 0.5263 H 0 0 0 0 0 0 -3.6948 -0.2950 0.0637 H 0 0 0 0 0 0 -1.1887 1.0436 0.5917 H 0 0 0 0 0 0 0.0142 2.9704 -0.3939 H 0 0 0 0 0 0 -1.2513 4.7826 -1.5417 H 0 0 0 0 0 0 -3.7285 4.6488 -1.7168 H 0 0 0 0 0 0 -4.9423 2.7210 -0.7484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03059255 > -9.94153 > 7.25123e-05 > 1 > ZINC03059255-3129 $$$$ ZINC03059483 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.7788 -1.6247 -10.0205 C 0 0 0 0 0 0 8.0346 -0.9750 -9.0034 O 0 0 0 0 0 0 7.4392 -1.8855 -8.0957 C 0 0 0 0 0 0 6.6641 -1.0809 -7.0464 C 0 0 0 0 0 0 5.9773 -1.9775 -6.0063 C 0 0 0 0 0 0 5.2514 -1.1812 -5.0257 N 0 0 0 0 0 0 4.5926 -1.7036 -3.9854 C 0 0 0 0 0 0 4.5137 -2.9122 -3.7799 O 0 0 0 0 0 0 3.8728 -0.7197 -3.1097 C 0 0 0 0 0 0 4.3993 0.5721 -2.8704 C 0 0 0 0 0 0 3.7165 1.4703 -2.0263 C 0 0 0 0 0 0 2.5108 1.0795 -1.4153 C 0 0 0 0 0 0 1.9814 -0.2002 -1.6409 C 0 0 0 0 0 0 2.6696 -1.1029 -2.4769 C 0 0 0 0 0 0 0.7790 -0.6113 -1.0293 N 0 0 0 0 0 0 -0.1867 0.1280 -0.4592 C 0 0 0 0 0 0 -1.2047 -0.4590 -0.1011 O 0 0 0 0 0 0 -0.0053 1.5839 -0.3291 C 0 0 0 0 0 0 -1.0944 2.3689 -0.1582 C 0 0 0 0 0 0 -1.1575 3.8205 0.0901 C 0 0 0 0 0 0 -0.2415 4.4951 0.9288 C 0 0 0 0 0 0 -0.3383 5.8866 1.1246 C 0 0 0 0 0 0 -1.3537 6.6200 0.4827 C 0 0 0 0 0 0 -2.2732 5.9577 -0.3518 C 0 0 0 0 0 0 -2.1740 4.5658 -0.5447 C 0 0 0 0 0 0 1.6798 2.1816 -0.3404 S 0 0 0 0 0 0 8.1439 -2.2810 -10.6173 H 0 0 0 0 0 0 9.2135 -0.8808 -10.6884 H 0 0 0 0 0 0 9.5940 -2.2143 -9.5990 H 0 0 0 0 0 0 8.2075 -2.4930 -7.6141 H 0 0 0 0 0 0 6.7660 -2.5605 -8.6270 H 0 0 0 0 0 0 5.9204 -0.4641 -7.5527 H 0 0 0 0 0 0 7.3512 -0.3956 -6.5483 H 0 0 0 0 0 0 6.7179 -2.5937 -5.4927 H 0 0 0 0 0 0 5.2825 -2.6616 -6.4974 H 0 0 0 0 0 0 5.2139 -0.1822 -5.1494 H 0 0 0 0 0 0 5.3352 0.8792 -3.3145 H 0 0 0 0 0 0 4.1212 2.4540 -1.8370 H 0 0 0 0 0 0 2.2781 -2.0967 -2.6467 H 0 0 0 0 0 0 0.5488 -1.5892 -1.0959 H 0 0 0 0 0 0 -2.0629 1.8864 -0.1469 H 0 0 0 0 0 0 0.5321 3.9472 1.4452 H 0 0 0 0 0 0 0.3657 6.3894 1.7715 H 0 0 0 0 0 0 -1.4289 7.6873 0.6330 H 0 0 0 0 0 0 -3.0552 6.5163 -0.8452 H 0 0 0 0 0 0 -2.8834 4.0689 -1.1906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03059483 > 10.4433 > 7.74834e-05 > 1 > ZINC03059483-3130 $$$$ ZINC03061520 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 16.4346 -1.4514 -2.4471 C 0 0 0 0 0 0 15.6619 -2.6090 -2.7281 O 0 0 0 0 0 0 14.3243 -2.5938 -2.3995 C 0 0 0 0 0 0 13.5847 -3.7581 -2.6840 C 0 0 0 0 0 0 12.2109 -3.8328 -2.3828 C 0 0 0 0 0 0 11.5461 -2.7342 -1.7984 C 0 0 0 0 0 0 12.2870 -1.5683 -1.4955 C 0 0 0 0 0 0 13.6618 -1.4958 -1.7969 C 0 0 0 0 0 0 10.0842 -2.8354 -1.4705 C 0 0 0 0 0 0 9.5529 -3.9122 -1.1965 O 0 0 0 0 0 0 9.3810 -1.7012 -1.5616 N 0 0 0 0 0 0 8.0079 -1.6930 -1.3128 N 0 0 0 0 0 0 7.3733 -0.7016 -0.5603 C 0 0 0 0 0 0 6.3375 -1.0238 0.2650 C 0 0 0 0 0 0 5.7470 -2.3240 0.5527 C 0 0 0 0 0 0 6.2046 -3.5606 0.2783 C 0 0 0 0 0 0 4.6168 -2.0925 1.2808 N 0 0 0 0 0 0 4.3349 -2.7509 1.9938 H 0 0 0 0 0 0 4.5318 -0.7483 1.5939 N 0 0 0 0 0 0 5.5541 -0.0537 1.0389 C 0 0 0 0 0 0 5.7556 1.1483 1.1964 O 0 0 0 0 0 0 3.4694 -0.2708 2.4168 C 0 0 0 0 0 0 2.2009 -0.8935 2.3454 C 0 0 0 0 0 0 1.1418 -0.4583 3.1657 C 0 0 0 0 0 0 1.3408 0.6003 4.0716 C 0 0 0 0 0 0 2.6002 1.2228 4.1559 C 0 0 0 0 0 0 3.6597 0.7887 3.3356 C 0 0 0 0 0 0 7.8300 0.7542 -0.8089 C 0 0 0 0 0 0 8.3640 1.2745 0.2954 F 0 0 0 0 0 0 8.7642 0.8443 -1.7600 F 0 0 0 0 0 0 6.8187 1.5137 -1.2282 F 0 0 0 0 0 0 16.0613 -0.5816 -2.9892 H 0 0 0 0 0 0 16.4511 -1.2330 -1.3784 H 0 0 0 0 0 0 17.4636 -1.6203 -2.7643 H 0 0 0 0 0 0 14.0802 -4.6050 -3.1360 H 0 0 0 0 0 0 11.6644 -4.7393 -2.6032 H 0 0 0 0 0 0 11.8141 -0.7215 -1.0195 H 0 0 0 0 0 0 14.1883 -0.5867 -1.5503 H 0 0 0 0 0 0 9.7913 -0.8270 -1.8630 H 0 0 0 0 0 0 7.6357 -2.6284 -1.2043 H 0 0 0 0 0 0 5.6477 -4.4301 0.5977 H 0 0 0 0 0 0 7.1302 -3.7688 -0.2321 H 0 0 0 0 0 0 2.0251 -1.6989 1.6473 H 0 0 0 0 0 0 0.1743 -0.9342 3.0967 H 0 0 0 0 0 0 0.5281 0.9365 4.6997 H 0 0 0 0 0 0 2.7565 2.0359 4.8501 H 0 0 0 0 0 0 4.6192 1.2777 3.4238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M END > ZINC03061520 > 66.5706 > 8.73588e-05 > 1 > ZINC03061520-3131 $$$$ ZINC03066998 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9268 -3.2579 4.5780 C 0 0 0 0 0 0 -1.7879 -3.1803 5.2867 C 0 0 0 0 0 0 -0.6003 -2.4385 4.9484 C 0 0 0 0 0 0 -0.4075 -1.6294 3.8843 C 0 0 0 0 0 0 0.7463 -0.9239 3.5818 N 0 0 0 0 0 0 0.8675 -0.1600 2.4278 N 0 0 0 0 0 0 2.0421 0.3759 2.0683 C 0 0 0 0 0 0 3.0630 0.2130 2.7350 O 0 0 0 0 0 0 2.0980 1.2171 0.7847 C 0 0 0 0 0 0 0.7619 1.2939 0.0530 C 0 0 0 0 0 0 0.4273 0.3251 -0.9179 C 0 0 0 0 0 0 -0.8133 0.3874 -1.5812 C 0 0 0 0 0 0 -1.7230 1.4191 -1.2798 C 0 0 0 0 0 0 -1.3909 2.3906 -0.3161 C 0 0 0 0 0 0 -0.1507 2.3299 0.3481 C 0 0 0 0 0 0 0.3892 -2.7238 5.9834 C 0 0 0 0 0 0 1.5419 -2.2944 6.0631 O 0 0 0 0 0 0 -0.2196 -3.5652 6.8558 N 0 0 0 0 0 0 -1.5298 -3.8247 6.4634 N 0 0 0 0 0 0 -1.8806 -4.7616 6.6015 H 0 0 0 0 0 0 0.3033 -4.1312 8.0555 C 0 0 0 0 0 0 1.6739 -4.4620 8.1818 C 0 0 0 0 0 0 2.1633 -5.0408 9.3692 C 0 0 0 0 0 0 1.2892 -5.2997 10.4407 C 0 0 0 0 0 0 -0.0761 -4.9802 10.3243 C 0 0 0 0 0 0 -0.5676 -4.4018 9.1374 C 0 0 0 0 0 0 1.8881 -6.0099 11.8932 Cl 0 0 0 0 0 0 -3.0520 -2.7256 3.6464 H 0 0 0 0 0 0 -3.7617 -3.8524 4.9190 H 0 0 0 0 0 0 -1.2013 -1.4752 3.1691 H 0 0 0 0 0 0 1.5861 -1.0113 4.1559 H 0 0 0 0 0 0 0.0309 -0.0163 1.8784 H 0 0 0 0 0 0 2.8556 0.7941 0.1244 H 0 0 0 0 0 0 2.4364 2.2211 1.0417 H 0 0 0 0 0 0 1.1190 -0.4711 -1.1559 H 0 0 0 0 0 0 -1.0663 -0.3556 -2.3240 H 0 0 0 0 0 0 -2.6737 1.4679 -1.7912 H 0 0 0 0 0 0 -2.0873 3.1849 -0.0881 H 0 0 0 0 0 0 0.0947 3.0806 1.0866 H 0 0 0 0 0 0 2.3641 -4.2785 7.3708 H 0 0 0 0 0 0 3.2114 -5.2864 9.4580 H 0 0 0 0 0 0 -0.7449 -5.1762 11.1494 H 0 0 0 0 0 0 -1.6164 -4.1515 9.0736 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03066998 > 55.8949 > 0.000126773 > 1 > ZINC03066998-3132 $$$$ ZINC03068111 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.8824 -5.4349 -0.5542 C 0 0 0 0 0 0 1.5015 -4.6885 0.7433 C 0 0 0 0 0 0 2.7196 -3.9332 1.3199 C 0 0 0 0 0 0 0.9748 -5.6938 1.7952 C 0 0 0 0 0 0 1.9327 -6.6882 2.0962 O 0 0 0 0 0 0 0.3998 -3.7579 0.4796 N 0 0 0 0 0 0 0.3763 -2.6802 -0.3212 C 0 0 0 0 0 0 1.3317 -2.3068 -0.9960 O 0 0 0 0 0 0 -0.9088 -1.9875 -0.2855 C 0 0 0 0 0 0 -2.0570 -2.6842 -0.4633 C 0 0 0 0 0 0 -3.4408 -2.1754 -0.4341 C 0 0 0 0 0 0 -3.8537 -1.1379 0.4344 C 0 0 0 0 0 0 -5.1814 -0.6681 0.4081 C 0 0 0 0 0 0 -6.1101 -1.2283 -0.4879 C 0 0 0 0 0 0 -5.7096 -2.2607 -1.3557 C 0 0 0 0 0 0 -4.3817 -2.7304 -1.3279 C 0 0 0 0 0 0 -7.7350 -0.6528 -0.5211 Cl 0 0 0 0 0 0 -0.9035 -0.5959 -0.1474 N 0 0 0 0 0 0 -0.2317 0.0952 0.7879 C 0 0 0 0 0 0 0.3423 -0.4235 1.7455 O 0 0 0 0 0 0 -0.3536 1.5871 0.6745 C 0 0 0 0 0 0 -0.3743 2.2234 -0.5895 C 0 0 0 0 0 0 -0.4827 3.6255 -0.6784 C 0 0 0 0 0 0 -0.5615 4.4025 0.4929 C 0 0 0 0 0 0 -0.5225 3.7786 1.7543 C 0 0 0 0 0 0 -0.4134 2.3770 1.8438 C 0 0 0 0 0 0 2.2536 -4.7543 -1.3207 H 0 0 0 0 0 0 2.6732 -6.1635 -0.3729 H 0 0 0 0 0 0 1.0319 -5.9738 -0.9715 H 0 0 0 0 0 0 2.4536 -3.3664 2.2125 H 0 0 0 0 0 0 3.5184 -4.6224 1.5955 H 0 0 0 0 0 0 3.1449 -3.2324 0.6014 H 0 0 0 0 0 0 0.7096 -5.1765 2.7193 H 0 0 0 0 0 0 0.0708 -6.1892 1.4365 H 0 0 0 0 0 0 1.5999 -7.2404 2.7871 H 0 0 0 0 0 0 -0.4343 -3.8913 1.0270 H 0 0 0 0 0 0 -1.9850 -3.7509 -0.6313 H 0 0 0 0 0 0 -3.1663 -0.7063 1.1468 H 0 0 0 0 0 0 -5.4907 0.1203 1.0787 H 0 0 0 0 0 0 -6.4226 -2.6898 -2.0444 H 0 0 0 0 0 0 -4.0878 -3.5185 -2.0065 H 0 0 0 0 0 0 -1.4718 -0.0708 -0.7903 H 0 0 0 0 0 0 -0.2900 1.6460 -1.4992 H 0 0 0 0 0 0 -0.4959 4.1069 -1.6459 H 0 0 0 0 0 0 -0.6401 5.4780 0.4245 H 0 0 0 0 0 0 -0.5701 4.3747 2.6544 H 0 0 0 0 0 0 -0.3743 1.9035 2.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03068111 > -13.092 > 8.18632e-05 > 1 > ZINC03068111-3133 $$$$ ZINC03071458 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4013 2.3973 -0.5555 C 0 0 0 0 0 0 -1.8739 0.9356 -0.5513 C 0 0 0 0 0 0 -2.8327 0.8034 -1.5543 O 0 0 0 0 0 0 -2.3326 -0.1589 -2.4670 C 0 0 0 0 0 0 -0.8310 -0.1226 -2.2199 C 0 0 0 0 0 0 -0.7795 0.1293 -0.8327 O 0 0 0 0 0 0 -2.4787 0.5450 0.8192 C 0 0 0 0 0 0 -3.0016 -0.8893 0.9320 C 0 0 0 0 0 0 -2.4638 -1.7045 1.6835 O 0 0 0 0 0 0 -4.0913 -1.1975 0.2206 N 0 0 0 0 0 0 -4.5871 -2.4939 0.2140 N 0 0 0 0 0 0 -5.3134 -3.0124 -0.8469 C 0 0 0 0 0 0 -5.7019 -2.2850 -1.9122 C 0 0 0 0 0 0 -5.5807 -4.4604 -0.7556 C 0 0 0 0 0 0 -5.9478 -5.0457 0.4763 C 0 0 0 0 0 0 -6.2076 -6.4259 0.5624 C 0 0 0 0 0 0 -6.1122 -7.2350 -0.5846 C 0 0 0 0 0 0 -5.7661 -6.6688 -1.8292 C 0 0 0 0 0 0 -5.4938 -5.2811 -1.9025 C 0 0 0 0 0 0 -5.6731 -7.5470 -2.9431 N 0 0 0 0 0 0 -5.6861 -7.2601 -4.2561 C 0 0 0 0 0 0 -5.8950 -6.1465 -4.7333 O 0 0 0 0 0 0 -5.5348 -8.4518 -5.1559 C 0 0 0 0 0 0 -6.2301 -8.4964 -6.3850 C 0 0 0 0 0 0 -6.0871 -9.6014 -7.2474 C 0 0 0 0 0 0 -5.2379 -10.6663 -6.8904 C 0 0 0 0 0 0 -4.5270 -10.6215 -5.6766 C 0 0 0 0 0 0 -4.6699 -9.5180 -4.8141 C 0 0 0 0 0 0 -3.4770 -11.9185 -5.2429 Cl 0 0 0 0 0 0 -2.2373 3.0604 -0.3322 H 0 0 0 0 0 0 -0.6250 2.5392 0.1968 H 0 0 0 0 0 0 -0.9970 2.6654 -1.5312 H 0 0 0 0 0 0 -2.7334 -1.1425 -2.2193 H 0 0 0 0 0 0 -2.6011 0.0730 -3.4977 H 0 0 0 0 0 0 -0.3304 -1.0532 -2.4882 H 0 0 0 0 0 0 -0.3627 0.6970 -2.7665 H 0 0 0 0 0 0 -1.7144 0.6934 1.5826 H 0 0 0 0 0 0 -3.2929 1.2317 1.0502 H 0 0 0 0 0 0 -4.5226 -0.5477 -0.4211 H 0 0 0 0 0 0 -4.1156 -3.1244 0.8561 H 0 0 0 0 0 0 -6.2527 -2.7395 -2.7238 H 0 0 0 0 0 0 -5.4903 -1.2312 -2.0055 H 0 0 0 0 0 0 -6.0413 -4.4339 1.3623 H 0 0 0 0 0 0 -6.4855 -6.8627 1.5106 H 0 0 0 0 0 0 -6.3177 -8.2920 -0.4976 H 0 0 0 0 0 0 -5.1953 -4.8277 -2.8354 H 0 0 0 0 0 0 -5.6319 -8.5296 -2.7301 H 0 0 0 0 0 0 -6.8774 -7.6763 -6.6665 H 0 0 0 0 0 0 -6.6255 -9.6294 -8.1838 H 0 0 0 0 0 0 -5.1242 -11.5141 -7.5501 H 0 0 0 0 0 0 -4.0968 -9.4960 -3.8987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC03071458 > -0.41195 > 7.92089e-05 > 1 > ZINC03071458-3134 $$$$ ZINC03079535 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.2529 -0.8187 9.2283 C 0 0 0 0 0 0 -1.9069 -0.6178 8.8229 O 0 0 0 0 0 0 -0.9794 -0.2627 9.7819 C 0 0 0 0 0 0 -1.2926 -0.0794 11.1519 C 0 0 0 0 0 0 -0.2909 0.2834 12.0698 C 0 0 0 0 0 0 1.0317 0.4670 11.6329 C 0 0 0 0 0 0 1.3550 0.2879 10.2754 C 0 0 0 0 0 0 0.3520 -0.0775 9.3433 C 0 0 0 0 0 0 0.5893 -0.2713 8.0009 O 0 0 0 0 0 0 1.9108 -0.0865 7.4994 C 0 0 0 0 0 0 1.9165 -0.3468 5.9910 C 0 0 0 0 0 0 2.9509 -0.2249 5.3353 O 0 0 0 0 0 0 0.7572 -0.7082 5.4302 N 0 0 0 0 0 0 0.6556 -0.9424 4.0628 N 0 0 0 0 0 0 -0.5618 -1.0377 3.4052 C 0 0 0 0 0 0 -1.7564 -0.9390 4.0185 C 0 0 0 0 0 0 -0.4636 -1.1960 1.9410 C 0 0 0 0 0 0 -1.1580 -0.3002 1.0983 C 0 0 0 0 0 0 -1.0811 -0.4232 -0.3029 C 0 0 0 0 0 0 -0.3093 -1.4507 -0.8768 C 0 0 0 0 0 0 0.3801 -2.3556 -0.0482 C 0 0 0 0 0 0 0.3019 -2.2340 1.3522 C 0 0 0 0 0 0 0.9615 -3.1394 2.1307 O 0 0 0 0 0 0 -0.7270 0.5260 13.9052 Br 0 0 0 0 0 0 -3.8519 -1.0949 8.3606 H 0 0 0 0 0 0 -3.3345 -1.6280 9.9552 H 0 0 0 0 0 0 -3.6833 0.0912 9.6489 H 0 0 0 0 0 0 -2.2948 -0.2104 11.5280 H 0 0 0 0 0 0 1.7975 0.7455 12.3421 H 0 0 0 0 0 0 2.3809 0.4370 9.9760 H 0 0 0 0 0 0 2.6064 -0.7790 7.9755 H 0 0 0 0 0 0 2.2542 0.9333 7.6783 H 0 0 0 0 0 0 -0.0866 -0.7945 5.9814 H 0 0 0 0 0 0 1.5157 -0.7972 3.5368 H 0 0 0 0 0 0 -1.8557 -0.7965 5.0840 H 0 0 0 0 0 0 -2.6735 -1.0024 3.4501 H 0 0 0 0 0 0 -1.7467 0.4961 1.5295 H 0 0 0 0 0 0 -1.6125 0.2721 -0.9366 H 0 0 0 0 0 0 -0.2473 -1.5484 -1.9508 H 0 0 0 0 0 0 0.9671 -3.1497 -0.4863 H 0 0 0 0 0 0 0.7793 -2.9839 3.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 M END > ZINC03079535 > 8.86919 > 8.55672e-05 > 1 > ZINC03079535-3135 $$$$ ZINC03079629 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 10.8357 7.3678 -0.1890 C 0 0 0 0 0 0 10.7460 6.2826 0.7224 O 0 0 0 0 0 0 9.8319 5.2865 0.4586 C 0 0 0 0 0 0 9.7600 4.2257 1.3814 C 0 0 0 0 0 0 8.8551 3.1636 1.1923 C 0 0 0 0 0 0 7.9940 3.1431 0.0740 C 0 0 0 0 0 0 8.0698 4.2029 -0.8568 C 0 0 0 0 0 0 8.9758 5.2653 -0.6693 C 0 0 0 0 0 0 7.0511 2.0274 -0.1330 C 0 0 0 0 0 0 7.3880 0.7531 0.1430 C 0 0 0 0 0 0 5.7963 2.4136 -0.5773 N 0 0 0 0 0 0 4.7467 1.5226 -0.7724 N 0 0 0 0 0 0 3.5193 1.9746 -1.0487 C 0 0 0 0 0 0 3.2685 3.1784 -1.1502 O 0 0 0 0 0 0 2.4150 0.9398 -1.2562 C 0 0 0 0 0 0 1.1343 1.5461 -0.9218 N 0 0 0 0 0 0 0.2671 1.0709 -0.0261 C 0 0 0 0 0 0 0.3740 -0.0409 0.4862 O 0 0 0 0 0 0 -0.9017 1.9634 0.2783 C 0 0 0 0 0 0 -0.7620 3.3722 0.2909 C 0 0 0 0 0 0 -1.8662 4.1934 0.5959 C 0 0 0 0 0 0 -3.1137 3.6163 0.8998 C 0 0 0 0 0 0 -3.2564 2.2161 0.9050 C 0 0 0 0 0 0 -2.1533 1.3935 0.6007 C 0 0 0 0 0 0 -4.4630 4.6237 1.2720 Cl 0 0 0 0 0 0 11.5946 8.0682 0.1594 H 0 0 0 0 0 0 11.1310 7.0298 -1.1832 H 0 0 0 0 0 0 9.8921 7.9110 -0.2563 H 0 0 0 0 0 0 10.4076 4.2294 2.2459 H 0 0 0 0 0 0 8.8180 2.3686 1.9222 H 0 0 0 0 0 0 7.4388 4.2011 -1.7335 H 0 0 0 0 0 0 8.9966 6.0502 -1.4092 H 0 0 0 0 0 0 8.3780 0.5073 0.4999 H 0 0 0 0 0 0 6.7031 -0.0709 0.0215 H 0 0 0 0 0 0 5.5466 3.3971 -0.6279 H 0 0 0 0 0 0 4.9730 0.5444 -0.6753 H 0 0 0 0 0 0 2.6182 0.0526 -0.6535 H 0 0 0 0 0 0 2.4041 0.6302 -2.3012 H 0 0 0 0 0 0 0.9958 2.4859 -1.2626 H 0 0 0 0 0 0 0.1920 3.8349 0.0805 H 0 0 0 0 0 0 -1.7570 5.2681 0.6038 H 0 0 0 0 0 0 -4.2117 1.7736 1.1465 H 0 0 0 0 0 0 -2.2666 0.3182 0.6145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03079629 > -29.4099 > 0.000119655 > 1 > ZINC03079629-3136 $$$$ ZINC03081080 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 11.9628 6.3412 -0.7179 C 0 0 0 0 0 0 10.9566 6.2649 0.4401 C 0 0 0 0 0 0 10.2577 7.6121 0.6758 C 0 0 0 0 0 0 9.9487 5.1432 0.2297 C 0 0 0 0 0 0 9.8915 4.0636 1.1351 C 0 0 0 0 0 0 8.9610 3.0235 0.9447 C 0 0 0 0 0 0 8.0672 3.0459 -0.1486 C 0 0 0 0 0 0 8.1338 4.1263 -1.0569 C 0 0 0 0 0 0 9.0642 5.1666 -0.8693 C 0 0 0 0 0 0 7.0975 1.9531 -0.3531 C 0 0 0 0 0 0 7.4187 0.6661 -0.1208 C 0 0 0 0 0 0 5.8367 2.3741 -0.7457 N 0 0 0 0 0 0 4.7634 1.5086 -0.9253 N 0 0 0 0 0 0 3.5331 1.9900 -1.1297 C 0 0 0 0 0 0 3.2982 3.2004 -1.1758 O 0 0 0 0 0 0 2.4031 0.9809 -1.3257 C 0 0 0 0 0 0 1.1486 1.5956 -0.9163 N 0 0 0 0 0 0 0.3108 1.1029 -0.0024 C 0 0 0 0 0 0 0.4171 -0.0291 0.4636 O 0 0 0 0 0 0 -0.8262 2.0045 0.3845 C 0 0 0 0 0 0 -0.6582 3.4090 0.4429 C 0 0 0 0 0 0 -1.7321 4.2383 0.8251 C 0 0 0 0 0 0 -2.9767 3.6729 1.1610 C 0 0 0 0 0 0 -3.1469 2.2764 1.1208 C 0 0 0 0 0 0 -2.0741 1.4458 0.7393 C 0 0 0 0 0 0 -4.2888 4.6901 1.6278 Cl 0 0 0 0 0 0 12.7165 7.1071 -0.5339 H 0 0 0 0 0 0 12.4832 5.3912 -0.8438 H 0 0 0 0 0 0 11.4742 6.5788 -1.6629 H 0 0 0 0 0 0 11.5241 6.0358 1.3435 H 0 0 0 0 0 0 9.5805 7.5546 1.5286 H 0 0 0 0 0 0 10.9822 8.3997 0.8840 H 0 0 0 0 0 0 9.6732 7.9215 -0.1907 H 0 0 0 0 0 0 10.5598 4.0260 1.9829 H 0 0 0 0 0 0 8.9284 2.2105 1.6548 H 0 0 0 0 0 0 7.4776 4.1574 -1.9142 H 0 0 0 0 0 0 9.0980 5.9820 -1.5768 H 0 0 0 0 0 0 8.4151 0.3939 0.1969 H 0 0 0 0 0 0 6.7147 -0.1419 -0.2406 H 0 0 0 0 0 0 5.6068 3.3637 -0.7602 H 0 0 0 0 0 0 4.9769 0.5241 -0.8760 H 0 0 0 0 0 0 2.6159 0.0700 -0.7629 H 0 0 0 0 0 0 2.3430 0.7084 -2.3793 H 0 0 0 0 0 0 1.0147 2.5502 -1.2156 H 0 0 0 0 0 0 0.2950 3.8619 0.2088 H 0 0 0 0 0 0 -1.6012 5.3097 0.8678 H 0 0 0 0 0 0 -4.0997 1.8426 1.3868 H 0 0 0 0 0 0 -2.2080 0.3730 0.7184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03081080 > -33.3362 > 0.00012004 > 1 > ZINC03081080-3137 $$$$ ZINC03082050 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.4292 10.9274 -2.1825 C 0 0 0 0 0 0 1.4507 12.3434 -2.7503 C 0 0 0 0 0 0 0.5682 13.3437 -2.2594 C 0 0 0 0 0 0 0.6133 14.6438 -2.8190 C 0 0 0 0 0 0 1.5293 14.9535 -3.8395 C 0 0 0 0 0 0 2.4007 13.9635 -4.3235 C 0 0 0 0 0 0 2.3610 12.6630 -3.7889 C 0 0 0 0 0 0 3.4368 11.4758 -4.4393 Cl 0 0 0 0 0 0 -0.3758 12.9915 -1.2538 N 0 0 0 0 0 0 -0.9688 13.7688 -0.3293 C 0 0 0 0 0 0 -0.8115 14.9832 -0.2291 O 0 0 0 0 0 0 -1.9099 13.0540 0.6461 C 0 0 0 0 0 0 -1.4706 11.6765 1.1231 C 0 0 0 0 0 0 -0.4764 11.5169 2.0161 C 0 0 0 0 0 0 -2.1637 10.6229 0.5471 N 0 0 0 0 0 0 -1.6530 9.3280 0.5428 N 0 0 0 0 0 0 -1.3104 8.7334 -0.6059 C 0 0 0 0 0 0 -1.4679 9.2792 -1.6986 O 0 0 0 0 0 0 -0.7785 7.3342 -0.4952 C 0 0 0 0 0 0 -1.0099 6.4116 -1.5374 C 0 0 0 0 0 0 -0.5045 5.0994 -1.4576 C 0 0 0 0 0 0 0.2430 4.6862 -0.3348 C 0 0 0 0 0 0 0.5023 5.6195 0.6972 C 0 0 0 0 0 0 -0.0030 6.9317 0.6163 C 0 0 0 0 0 0 0.7349 3.3523 -0.3303 N 0 0 0 0 0 0 1.1449 2.6048 0.7088 C 0 0 0 0 0 0 1.1393 2.9690 1.8815 O 0 0 0 0 0 0 1.6245 1.2006 0.3680 C 0 0 0 0 0 0 0.8242 10.2812 -2.8189 H 0 0 0 0 0 0 2.4335 10.5077 -2.1324 H 0 0 0 0 0 0 1.0334 10.8820 -1.1691 H 0 0 0 0 0 0 -0.0581 15.4212 -2.4847 H 0 0 0 0 0 0 1.5556 15.9499 -4.2556 H 0 0 0 0 0 0 3.0992 14.1981 -5.1132 H 0 0 0 0 0 0 -0.5589 12.0035 -1.1586 H 0 0 0 0 0 0 -2.8907 12.9972 0.1725 H 0 0 0 0 0 0 -2.0451 13.6918 1.5211 H 0 0 0 0 0 0 0.0373 12.3753 2.4273 H 0 0 0 0 0 0 -0.1517 10.5458 2.3582 H 0 0 0 0 0 0 -2.8230 10.8163 -0.2004 H 0 0 0 0 0 0 -1.5863 8.8660 1.4377 H 0 0 0 0 0 0 -1.5803 6.7130 -2.4054 H 0 0 0 0 0 0 -0.7029 4.4137 -2.2685 H 0 0 0 0 0 0 1.0996 5.3532 1.5569 H 0 0 0 0 0 0 0.2270 7.6239 1.4129 H 0 0 0 0 0 0 0.7318 2.8851 -1.2222 H 0 0 0 0 0 0 1.9648 0.6878 1.2683 H 0 0 0 0 0 0 0.8164 0.6151 -0.0702 H 0 0 0 0 0 0 2.4568 1.2386 -0.3347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03082050 > -0.760437 > 0.000118078 > 1 > ZINC03082050-3138 $$$$ ZINC03082643 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.4193 2.9315 -5.6234 C 0 0 0 0 0 0 6.2783 2.4265 -4.7644 C 0 0 0 0 0 0 6.2645 1.0922 -4.3155 C 0 0 0 0 0 0 5.2044 0.6253 -3.5161 C 0 0 0 0 0 0 4.1420 1.4899 -3.1540 C 0 0 0 0 0 0 4.1611 2.8298 -3.6030 C 0 0 0 0 0 0 5.2284 3.2952 -4.4070 C 0 0 0 0 0 0 3.0587 3.6236 -3.1978 N 0 0 0 0 0 0 2.7670 4.9163 -3.4147 C 0 0 0 0 0 0 3.4524 5.6967 -4.0708 O 0 0 0 0 0 0 1.4535 5.4069 -2.7949 C 0 0 0 0 0 0 1.0484 4.7565 -1.4782 C 0 0 0 0 0 0 1.6234 5.1000 -0.3107 C 0 0 0 0 0 0 0.0714 3.7796 -1.5965 N 0 0 0 0 0 0 -0.0925 2.7914 -0.6336 N 0 0 0 0 0 0 -0.3513 1.5303 -0.9968 C 0 0 0 0 0 0 -0.5630 1.2127 -2.1669 O 0 0 0 0 0 0 -0.4268 0.5244 0.1151 C 0 0 0 0 0 0 0.4253 0.6157 1.2416 C 0 0 0 0 0 0 0.3589 -0.3529 2.2634 C 0 0 0 0 0 0 -0.5497 -1.4236 2.1643 C 0 0 0 0 0 0 -1.3887 -1.5301 1.0393 C 0 0 0 0 0 0 -1.3228 -0.5632 0.0163 C 0 0 0 0 0 0 -0.6273 -2.6074 3.4155 Cl 0 0 0 0 0 0 3.0705 1.1054 -2.3699 O 0 0 0 0 0 0 2.9256 -0.2748 -2.0666 C 0 0 0 0 0 0 7.8805 2.1171 -6.1828 H 0 0 0 0 0 0 7.0647 3.6727 -6.3406 H 0 0 0 0 0 0 8.1825 3.3966 -4.9992 H 0 0 0 0 0 0 7.0677 0.4201 -4.5814 H 0 0 0 0 0 0 5.2322 -0.4025 -3.1902 H 0 0 0 0 0 0 5.2600 4.3142 -4.7607 H 0 0 0 0 0 0 2.3940 3.1186 -2.6289 H 0 0 0 0 0 0 0.6691 5.2700 -3.5401 H 0 0 0 0 0 0 1.5272 6.4847 -2.6415 H 0 0 0 0 0 0 2.3912 5.8611 -0.2806 H 0 0 0 0 0 0 1.3523 4.6464 0.6301 H 0 0 0 0 0 0 -0.2812 3.5184 -2.5145 H 0 0 0 0 0 0 0.0244 3.0733 0.3271 H 0 0 0 0 0 0 1.1461 1.4162 1.3258 H 0 0 0 0 0 0 1.0096 -0.2818 3.1229 H 0 0 0 0 0 0 -2.0796 -2.3569 0.9599 H 0 0 0 0 0 0 -1.9632 -0.6563 -0.8503 H 0 0 0 0 0 0 1.9933 -0.4314 -1.5248 H 0 0 0 0 0 0 2.8832 -0.8807 -2.9727 H 0 0 0 0 0 0 3.7378 -0.6295 -1.4310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03082643 > 2.39534 > 7.19026e-05 > 1 > ZINC03082643-3139 $$$$ ZINC03082645 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.4633 2.7355 -5.6195 C 0 0 0 0 0 0 6.3089 2.2785 -4.7514 C 0 0 0 0 0 0 6.2586 0.9538 -4.2774 C 0 0 0 0 0 0 5.1831 0.5299 -3.4745 C 0 0 0 0 0 0 4.1408 1.4277 -3.1362 C 0 0 0 0 0 0 4.1944 2.7567 -3.6136 C 0 0 0 0 0 0 5.2768 3.1788 -4.4216 C 0 0 0 0 0 0 3.1084 3.5848 -3.2336 N 0 0 0 0 0 0 2.8525 4.8807 -3.4753 C 0 0 0 0 0 0 3.5655 5.6325 -4.1354 O 0 0 0 0 0 0 1.5453 5.4151 -2.8789 C 0 0 0 0 0 0 1.1205 4.8130 -1.5457 C 0 0 0 0 0 0 1.6982 5.1785 -0.3862 C 0 0 0 0 0 0 0.1224 3.8550 -1.6396 N 0 0 0 0 0 0 -0.0708 2.9029 -0.6462 N 0 0 0 0 0 0 -0.3399 1.6333 -0.9701 C 0 0 0 0 0 0 -0.5343 1.2774 -2.1319 O 0 0 0 0 0 0 -0.4499 0.6689 0.1724 C 0 0 0 0 0 0 0.3785 0.7888 1.3137 C 0 0 0 0 0 0 0.2775 -0.1439 2.3652 C 0 0 0 0 0 0 -0.6430 -1.2060 2.2782 C 0 0 0 0 0 0 -1.4567 -1.3409 1.1378 C 0 0 0 0 0 0 -1.3565 -0.4101 0.0875 C 0 0 0 0 0 0 -2.6892 -2.7839 1.0159 Br 0 0 0 0 0 0 3.0563 1.0859 -2.3502 O 0 0 0 0 0 0 2.8716 -0.2847 -2.0261 C 0 0 0 0 0 0 7.2060 2.6283 -6.6735 H 0 0 0 0 0 0 7.6993 3.7831 -5.4293 H 0 0 0 0 0 0 8.3603 2.1480 -5.4221 H 0 0 0 0 0 0 7.0446 0.2559 -4.5277 H 0 0 0 0 0 0 5.1832 -0.4917 -3.1282 H 0 0 0 0 0 0 5.3326 4.1876 -4.8006 H 0 0 0 0 0 0 2.4260 3.1067 -2.6624 H 0 0 0 0 0 0 0.7625 5.2707 -3.6245 H 0 0 0 0 0 0 1.6388 6.4954 -2.7578 H 0 0 0 0 0 0 2.4825 5.9231 -0.3752 H 0 0 0 0 0 0 1.4135 4.7592 0.5664 H 0 0 0 0 0 0 -0.2297 3.5725 -2.5514 H 0 0 0 0 0 0 0.0324 3.2171 0.3060 H 0 0 0 0 0 0 1.1069 1.5843 1.3866 H 0 0 0 0 0 0 0.9104 -0.0508 3.2363 H 0 0 0 0 0 0 -0.7226 -1.9246 3.0809 H 0 0 0 0 0 0 -1.9796 -0.5268 -0.7885 H 0 0 0 0 0 0 1.9322 -0.4070 -1.4875 H 0 0 0 0 0 0 2.8175 -0.9036 -2.9228 H 0 0 0 0 0 0 3.6700 -0.6515 -1.3800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03082645 > -4.16181 > 6.16524e-05 > 1 > ZINC03082645-3140 $$$$ ZINC03082646 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.3630 2.8530 -5.7193 C 0 0 0 0 0 0 6.2076 2.3690 -4.8673 C 0 0 0 0 0 0 6.0648 0.9986 -4.5778 C 0 0 0 0 0 0 4.9885 0.5502 -3.7896 C 0 0 0 0 0 0 4.0378 1.4693 -3.2809 C 0 0 0 0 0 0 4.1843 2.8441 -3.5734 C 0 0 0 0 0 0 5.2671 3.2909 -4.3674 C 0 0 0 0 0 0 3.1864 3.6921 -3.0304 N 0 0 0 0 0 0 3.0314 5.0251 -3.0773 C 0 0 0 0 0 0 3.7785 5.8050 -3.6628 O 0 0 0 0 0 0 1.7979 5.5695 -2.3477 C 0 0 0 0 0 0 1.3674 4.8102 -1.0991 C 0 0 0 0 0 0 2.0129 4.9495 0.0737 C 0 0 0 0 0 0 0.2878 3.9606 -1.2869 N 0 0 0 0 0 0 0.0488 2.8863 -0.4388 N 0 0 0 0 0 0 -0.3542 1.7109 -0.9342 C 0 0 0 0 0 0 -0.6339 1.5588 -2.1230 O 0 0 0 0 0 0 -0.5032 0.5920 0.0558 C 0 0 0 0 0 0 0.3872 0.4599 1.1482 C 0 0 0 0 0 0 0.2484 -0.6125 2.0523 C 0 0 0 0 0 0 -0.7714 -1.5649 1.8677 C 0 0 0 0 0 0 -1.6504 -1.4494 0.7749 C 0 0 0 0 0 0 -1.5127 -0.3785 -0.1307 C 0 0 0 0 0 0 -0.9539 -3.0112 3.0890 Br 0 0 0 0 0 0 2.9584 1.1052 -2.4979 O 0 0 0 0 0 0 2.6777 -0.2793 -2.3489 C 0 0 0 0 0 0 8.2147 2.1761 -5.6479 H 0 0 0 0 0 0 7.0588 2.9154 -6.7644 H 0 0 0 0 0 0 7.6923 3.8420 -5.3987 H 0 0 0 0 0 0 6.7801 0.2843 -4.9594 H 0 0 0 0 0 0 4.9166 -0.5068 -3.5874 H 0 0 0 0 0 0 5.3926 4.3357 -4.6063 H 0 0 0 0 0 0 2.4886 3.1928 -2.4973 H 0 0 0 0 0 0 0.9803 5.6042 -3.0686 H 0 0 0 0 0 0 1.9910 6.6077 -2.0733 H 0 0 0 0 0 0 2.8587 5.6183 0.1581 H 0 0 0 0 0 0 1.7250 4.4162 0.9664 H 0 0 0 0 0 0 -0.1200 3.8497 -2.2124 H 0 0 0 0 0 0 0.2242 3.0381 0.5422 H 0 0 0 0 0 0 1.1914 1.1666 1.2943 H 0 0 0 0 0 0 0.9279 -0.7131 2.8862 H 0 0 0 0 0 0 -2.4270 -2.1863 0.6302 H 0 0 0 0 0 0 -2.1850 -0.3010 -0.9744 H 0 0 0 0 0 0 1.7532 -0.4036 -1.7858 H 0 0 0 0 0 0 2.5397 -0.7653 -3.3158 H 0 0 0 0 0 0 3.4688 -0.7882 -1.7970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03082646 > 2.40601 > 7.54945e-05 > 1 > ZINC03082646-3141 $$$$ ZINC03083799 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.2279 5.9280 3.9583 C 0 0 0 0 0 0 4.2583 5.2037 5.1652 C 0 0 0 0 0 0 3.7773 3.8802 5.2077 C 0 0 0 0 0 0 3.2576 3.2720 4.0445 C 0 0 0 0 0 0 3.2347 4.0038 2.8357 C 0 0 0 0 0 0 3.7153 5.3267 2.7933 C 0 0 0 0 0 0 2.8252 1.9953 4.1080 N 0 0 0 0 0 0 1.7407 1.3398 3.5281 C 0 0 0 0 0 0 1.6054 -0.0132 3.7916 N 0 0 0 0 0 0 2.2707 -0.5385 4.3298 H 0 0 0 0 0 0 0.5717 -0.7677 3.2772 C 0 0 0 0 0 0 0.5703 -2.0194 3.6202 N 0 0 0 0 0 0 -0.4857 -2.7681 3.0031 N 0 0 0 0 0 0 -1.3733 -3.1754 3.8152 C 0 0 0 0 0 0 -2.5735 -3.9451 3.4251 C 0 0 0 0 0 0 -3.4863 -4.3758 4.4141 C 0 0 0 0 0 0 -4.6363 -5.1081 4.0568 C 0 0 0 0 0 0 -4.8825 -5.4146 2.7048 C 0 0 0 0 0 0 -3.9805 -4.9891 1.7125 C 0 0 0 0 0 0 -2.8326 -4.2586 2.0707 C 0 0 0 0 0 0 -4.2191 -5.2834 0.4133 F 0 0 0 0 0 0 -0.3615 -0.1076 2.4585 N 0 0 0 0 0 0 -0.1850 1.1654 2.2357 C 0 0 0 0 0 0 0.8738 1.9342 2.7673 N 0 0 0 0 0 0 -1.1101 1.8157 1.4145 N 0 0 0 0 0 0 -1.8836 1.0695 0.4157 C 0 0 0 0 0 0 -3.1464 1.8190 -0.0337 C 0 0 0 0 0 0 -2.8074 3.1303 -0.4583 O 0 0 0 0 0 0 -2.2670 3.8819 0.6175 C 0 0 0 0 0 0 -0.9589 3.2402 1.1030 C 0 0 0 0 0 0 4.5945 6.9439 3.9257 H 0 0 0 0 0 0 4.6483 5.6657 6.0604 H 0 0 0 0 0 0 3.8037 3.3468 6.1464 H 0 0 0 0 0 0 2.8422 3.5529 1.9351 H 0 0 0 0 0 0 3.6875 5.8782 1.8650 H 0 0 0 0 0 0 3.3448 1.5268 4.8308 H 0 0 0 0 0 0 -1.2827 -2.9596 4.8846 H 0 0 0 0 0 0 -3.3087 -4.1455 5.4553 H 0 0 0 0 0 0 -5.3300 -5.4342 4.8183 H 0 0 0 0 0 0 -5.7619 -5.9748 2.4229 H 0 0 0 0 0 0 -2.1506 -3.9368 1.2963 H 0 0 0 0 0 0 -2.1809 0.0917 0.7966 H 0 0 0 0 0 0 -1.2376 0.8842 -0.4427 H 0 0 0 0 0 0 -3.6186 1.2891 -0.8611 H 0 0 0 0 0 0 -3.8799 1.8595 0.7734 H 0 0 0 0 0 0 -2.0781 4.9009 0.2792 H 0 0 0 0 0 0 -2.9899 3.9500 1.4323 H 0 0 0 0 0 0 -0.1868 3.3421 0.3401 H 0 0 0 0 0 0 -0.6086 3.7897 1.9780 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 24 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03083799 > -34.979 > 0.000132077 > 1 > ZINC03083799-3142 $$$$ ZINC03084114 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1906 9.1298 6.1165 C 0 0 0 0 0 0 -2.3881 8.7186 4.8895 C 0 0 0 0 0 0 -2.2893 7.4164 4.5329 C 0 0 0 0 0 0 -1.5408 6.9310 3.3759 C 0 0 0 0 0 0 -0.9158 7.6428 2.5894 O 0 0 0 0 0 0 -1.6103 5.5907 3.2880 N 0 0 0 0 0 0 -1.0374 4.7160 2.3221 C 0 0 0 0 0 0 -0.5989 5.1326 1.0427 C 0 0 0 0 0 0 -0.0608 4.1967 0.1404 C 0 0 0 0 0 0 0.0391 2.8390 0.4975 C 0 0 0 0 0 0 -0.4061 2.4024 1.7688 C 0 0 0 0 0 0 -0.9431 3.3495 2.6638 C 0 0 0 0 0 0 -0.3537 1.0958 2.2033 O 0 0 0 0 0 0 0.1967 0.1213 1.3290 C 0 0 0 0 0 0 -1.7821 9.7609 4.1971 N 0 0 0 0 0 0 -1.9730 11.1032 4.5077 N 0 0 0 0 0 0 -1.4426 12.0698 3.7496 C 0 0 0 0 0 0 -0.7922 11.8390 2.7322 O 0 0 0 0 0 0 -1.7530 13.4775 4.1690 C 0 0 0 0 0 0 -1.8709 13.8293 5.5323 C 0 0 0 0 0 0 -2.1418 15.1630 5.8957 C 0 0 0 0 0 0 -2.2853 16.1697 4.9140 C 0 0 0 0 0 0 -2.1640 15.8167 3.5455 C 0 0 0 0 0 0 -1.8907 14.4814 3.1874 C 0 0 0 0 0 0 -2.3790 16.9654 2.2707 Cl 0 0 0 0 0 0 -2.5607 17.5497 5.3488 N 0 3 0 0 0 0 -3.3805 17.7002 6.2497 O 0 0 0 0 0 0 -1.9241 18.4661 4.8418 O 0 5 0 0 0 0 -2.6111 9.7846 6.7682 H 0 0 0 0 0 0 -4.1058 9.6434 5.8198 H 0 0 0 0 0 0 -3.4773 8.2620 6.7116 H 0 0 0 0 0 0 -2.8031 6.6938 5.1497 H 0 0 0 0 0 0 -2.0996 5.1359 4.0401 H 0 0 0 0 0 0 -0.6705 6.1624 0.7254 H 0 0 0 0 0 0 0.2749 4.5245 -0.8325 H 0 0 0 0 0 0 0.4578 2.1537 -0.2235 H 0 0 0 0 0 0 -1.2787 3.0054 3.6308 H 0 0 0 0 0 0 0.1744 -0.8532 1.8167 H 0 0 0 0 0 0 1.2366 0.3446 1.0868 H 0 0 0 0 0 0 -0.3807 0.0413 0.4070 H 0 0 0 0 0 0 -1.2365 9.5648 3.3533 H 0 0 0 0 0 0 -2.5571 11.2914 5.3064 H 0 0 0 0 0 0 -1.7411 13.0882 6.3086 H 0 0 0 0 0 0 -2.2302 15.4272 6.9402 H 0 0 0 0 0 0 -1.7927 14.2231 2.1415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03084114 > 26.8458 > 9.12904e-05 > 1 > ZINC03084114-3143 $$$$ ZINC03084491 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.1592 -1.9554 1.1017 C 0 0 0 0 0 0 -2.1074 -2.8634 0.4709 C 0 0 0 0 0 0 -0.9503 -2.3081 -0.1391 C 0 0 0 0 0 0 0.0094 -3.1707 -0.7222 C 0 0 0 0 0 0 -0.1666 -4.5650 -0.6888 C 0 0 0 0 0 0 -1.3116 -5.1125 -0.0864 C 0 0 0 0 0 0 -2.2825 -4.2711 0.4864 C 0 0 0 0 0 0 -3.6839 -5.0026 1.1866 Cl 0 0 0 0 0 0 -0.8213 -0.8906 -0.1964 N 0 0 0 0 0 0 0.2907 -0.1419 -0.2853 C 0 0 0 0 0 0 1.4342 -0.5926 -0.3291 O 0 0 0 0 0 0 0.0622 1.3675 -0.3112 C 0 0 0 0 0 0 1.3730 2.1778 -0.2404 C 0 0 0 0 0 0 1.1379 3.6848 -0.1755 C 0 0 0 0 0 0 -0.0062 4.1390 -0.1794 O 0 0 0 0 0 0 2.2383 4.4487 -0.1157 N 0 0 0 0 0 0 2.2161 5.8014 -0.0524 N 0 0 0 0 0 0 3.3466 6.4102 0.0006 C 0 0 0 0 0 0 3.4433 7.8764 0.0717 C 0 0 0 0 0 0 2.2809 8.6983 0.0846 C 0 0 0 0 0 0 2.3861 10.1066 0.1532 C 0 0 0 0 0 0 3.6723 10.6640 0.2078 C 0 0 0 0 0 0 4.8031 9.8751 0.1957 C 0 0 0 0 0 0 4.7264 8.4750 0.1282 C 0 0 0 0 0 0 5.9071 10.6618 0.2571 O 0 0 0 0 0 0 5.4341 11.9838 0.3088 C 0 0 0 0 0 0 4.0299 11.9708 0.2772 O 0 0 0 0 0 0 -3.8713 -1.6249 0.3456 H 0 0 0 0 0 0 -3.7150 -2.4586 1.8918 H 0 0 0 0 0 0 -2.7097 -1.0781 1.5661 H 0 0 0 0 0 0 0.8889 -2.7805 -1.2135 H 0 0 0 0 0 0 0.5742 -5.2127 -1.1343 H 0 0 0 0 0 0 -1.4517 -6.1835 -0.0683 H 0 0 0 0 0 0 -1.6791 -0.3732 -0.0917 H 0 0 0 0 0 0 -0.4816 1.6231 -1.2216 H 0 0 0 0 0 0 -0.5808 1.6345 0.5289 H 0 0 0 0 0 0 1.9448 1.8817 0.6401 H 0 0 0 0 0 0 1.9914 1.9576 -1.1116 H 0 0 0 0 0 0 3.1491 4.0162 -0.1163 H 0 0 0 0 0 0 4.2776 5.8406 -0.0061 H 0 0 0 0 0 0 1.2975 8.2501 0.0418 H 0 0 0 0 0 0 1.5075 10.7345 0.1633 H 0 0 0 0 0 0 5.6297 7.8834 0.1203 H 0 0 0 0 0 0 5.7747 12.4594 1.2294 H 0 0 0 0 0 0 5.8139 12.5429 -0.5473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03084491 > 1.25996 > 0.000104392 > 1 > ZINC03084491-3144 $$$$ ZINC03084957 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.9729 2.9022 2.0906 C 0 0 0 0 0 0 4.7868 2.8897 0.7899 C 0 0 0 0 0 0 5.4845 4.2361 0.5552 C 0 0 0 0 0 0 5.8041 1.7590 0.8087 C 0 0 0 0 0 0 5.8675 0.7208 -0.0464 C 0 0 0 0 0 0 6.9334 -0.2888 0.0889 C 0 0 0 0 0 0 8.2890 0.0911 -0.0066 C 0 0 0 0 0 0 9.3096 -0.8728 0.1103 C 0 0 0 0 0 0 8.9805 -2.2247 0.3271 C 0 0 0 0 0 0 7.6304 -2.6109 0.4301 C 0 0 0 0 0 0 6.6117 -1.6454 0.3133 C 0 0 0 0 0 0 4.9785 0.5664 -1.1019 N 0 0 0 0 0 0 5.1650 -0.3605 -2.1232 N 0 0 0 0 0 0 4.3671 -0.3643 -3.1946 C 0 0 0 0 0 0 3.4420 0.4413 -3.3292 O 0 0 0 0 0 0 4.6467 -1.4056 -4.2765 C 0 0 0 0 0 0 3.4162 -1.6667 -5.0101 N 0 0 0 0 0 0 2.8404 -2.8638 -5.1470 C 0 0 0 0 0 0 3.3703 -3.9073 -4.7736 O 0 0 0 0 0 0 1.4747 -2.8377 -5.7688 C 0 0 0 0 0 0 0.5078 -1.9366 -5.2621 C 0 0 0 0 0 0 -0.7928 -1.8986 -5.8004 C 0 0 0 0 0 0 -1.1416 -2.7656 -6.8513 C 0 0 0 0 0 0 -0.1882 -3.6664 -7.3616 C 0 0 0 0 0 0 1.1165 -3.7106 -6.8298 C 0 0 0 0 0 0 2.3537 -4.9289 -7.6221 Br 0 0 0 0 0 0 3.2167 3.6878 2.0752 H 0 0 0 0 0 0 3.4558 1.9532 2.2383 H 0 0 0 0 0 0 4.6096 3.0714 2.9598 H 0 0 0 0 0 0 4.0873 2.7361 -0.0315 H 0 0 0 0 0 0 6.0372 4.2323 -0.3852 H 0 0 0 0 0 0 4.7618 5.0513 0.5065 H 0 0 0 0 0 0 6.1904 4.4658 1.3541 H 0 0 0 0 0 0 6.5396 1.8167 1.5997 H 0 0 0 0 0 0 8.5467 1.1266 -0.1770 H 0 0 0 0 0 0 10.3453 -0.5743 0.0343 H 0 0 0 0 0 0 9.7632 -2.9642 0.4191 H 0 0 0 0 0 0 7.3759 -3.6467 0.6037 H 0 0 0 0 0 0 5.5762 -1.9431 0.4010 H 0 0 0 0 0 0 4.2393 1.2424 -1.2630 H 0 0 0 0 0 0 5.9313 -1.0071 -1.9899 H 0 0 0 0 0 0 5.0565 -2.3108 -3.8241 H 0 0 0 0 0 0 5.3980 -1.0163 -4.9634 H 0 0 0 0 0 0 2.8806 -0.8507 -5.2676 H 0 0 0 0 0 0 0.7572 -1.2769 -4.4421 H 0 0 0 0 0 0 -1.5240 -1.2090 -5.4022 H 0 0 0 0 0 0 -2.1389 -2.7415 -7.2663 H 0 0 0 0 0 0 -0.4538 -4.3291 -8.1721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 M END > ZINC03084957 > -14.7641 > 7.48379e-05 > 1 > ZINC03084957-3145 $$$$ ZINC03087802 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.8511 7.9913 0.1489 C 0 0 0 0 0 0 8.3696 6.6334 -0.0940 N 0 0 0 0 0 0 9.4289 5.6463 -0.2902 C 0 0 0 0 0 0 7.0489 6.3156 -0.1350 C 0 0 0 0 0 0 6.0685 7.2114 0.3526 C 0 0 0 0 0 0 4.7000 6.8814 0.3105 C 0 0 0 0 0 0 4.2715 5.6443 -0.2147 C 0 0 0 0 0 0 5.2449 4.7502 -0.7100 C 0 0 0 0 0 0 6.6134 5.0799 -0.6686 C 0 0 0 0 0 0 2.8380 5.3006 -0.2686 C 0 0 0 0 0 0 1.8997 6.2163 -0.5763 C 0 0 0 0 0 0 2.5511 3.9881 0.0721 N 0 0 0 0 0 0 1.2589 3.4782 0.1327 N 0 0 0 0 0 0 1.0380 2.2536 0.6212 C 0 0 0 0 0 0 1.9517 1.5354 1.0358 O 0 0 0 0 0 0 -0.4075 1.7614 0.6673 C 0 0 0 0 0 0 -0.4110 0.3059 0.6302 N 0 0 0 0 0 0 -1.0589 -0.4406 -0.2658 C 0 0 0 0 0 0 -1.8783 0.0209 -1.0564 O 0 0 0 0 0 0 -0.7698 -1.9108 -0.2102 C 0 0 0 0 0 0 0.5195 -2.3915 0.1231 C 0 0 0 0 0 0 0.7744 -3.7773 0.1526 C 0 0 0 0 0 0 -0.2529 -4.6889 -0.1589 C 0 0 0 0 0 0 -1.5319 -4.2165 -0.5071 C 0 0 0 0 0 0 -1.7873 -2.8334 -0.5373 C 0 0 0 0 0 0 -2.5158 -5.0938 -0.8129 F 0 0 0 0 0 0 8.2697 8.7166 -0.4221 H 0 0 0 0 0 0 8.7701 8.2409 1.2075 H 0 0 0 0 0 0 9.8933 8.1160 -0.1474 H 0 0 0 0 0 0 9.5337 5.4048 -1.3486 H 0 0 0 0 0 0 10.3942 6.0036 0.0706 H 0 0 0 0 0 0 9.2074 4.7266 0.2531 H 0 0 0 0 0 0 6.3483 8.1623 0.7782 H 0 0 0 0 0 0 3.9792 7.5840 0.7008 H 0 0 0 0 0 0 4.9470 3.8065 -1.1423 H 0 0 0 0 0 0 7.3190 4.3690 -1.0694 H 0 0 0 0 0 0 2.1769 7.2312 -0.8231 H 0 0 0 0 0 0 0.8461 5.9876 -0.5961 H 0 0 0 0 0 0 3.2793 3.3727 0.4233 H 0 0 0 0 0 0 0.5305 4.0747 -0.2294 H 0 0 0 0 0 0 -0.9739 2.1937 -0.1598 H 0 0 0 0 0 0 -0.8725 2.0982 1.5937 H 0 0 0 0 0 0 0.2776 -0.1456 1.2138 H 0 0 0 0 0 0 1.3247 -1.7048 0.3456 H 0 0 0 0 0 0 1.7590 -4.1418 0.4078 H 0 0 0 0 0 0 -0.0634 -5.7519 -0.1397 H 0 0 0 0 0 0 -2.7711 -2.4805 -0.8130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC03087802 > -38.2585 > 6.57295e-05 > 1 > ZINC03087802-3146 $$$$ ZINC03089208 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.3467 2.8371 -5.6969 C 0 0 0 0 0 0 6.0629 2.8941 -4.8947 C 0 0 0 0 0 0 5.0106 3.7377 -5.2985 C 0 0 0 0 0 0 3.8205 3.7925 -4.5492 C 0 0 0 0 0 0 3.6685 3.0037 -3.3823 C 0 0 0 0 0 0 4.7264 2.1574 -2.9798 C 0 0 0 0 0 0 5.9218 2.1061 -3.7355 C 0 0 0 0 0 0 4.4929 1.4081 -1.7990 N 0 0 0 0 0 0 5.2504 0.5031 -1.1579 C 0 0 0 0 0 0 6.3783 0.1546 -1.4982 O 0 0 0 0 0 0 4.6250 -0.1012 0.1043 C 0 0 0 0 0 0 3.1196 -0.3280 0.0610 C 0 0 0 0 0 0 2.5765 -1.3569 -0.6158 C 0 0 0 0 0 0 2.3750 0.6191 0.7474 N 0 0 0 0 0 0 1.0400 0.8542 0.4441 N 0 0 0 0 0 0 0.5674 2.1054 0.4042 C 0 0 0 0 0 0 1.2570 3.0787 0.7068 O 0 0 0 0 0 0 -0.8485 2.2415 -0.0696 C 0 0 0 0 0 0 -1.2196 1.6511 -1.3008 C 0 0 0 0 0 0 -2.5320 1.7825 -1.7936 C 0 0 0 0 0 0 -3.4864 2.5094 -1.0593 C 0 0 0 0 0 0 -3.1256 3.1026 0.1651 C 0 0 0 0 0 0 -1.8141 2.9761 0.6655 C 0 0 0 0 0 0 -1.4245 3.7748 2.3538 Br 0 0 0 0 0 0 2.5287 3.0020 -2.6007 O 0 0 0 0 0 0 1.5675 4.0240 -2.8239 C 0 0 0 0 0 0 7.1704 3.0996 -6.7404 H 0 0 0 0 0 0 8.0781 3.5330 -5.2853 H 0 0 0 0 0 0 7.7751 1.8346 -5.6705 H 0 0 0 0 0 0 5.1111 4.3473 -6.1850 H 0 0 0 0 0 0 3.0356 4.4470 -4.8938 H 0 0 0 0 0 0 6.7433 1.4712 -3.4418 H 0 0 0 0 0 0 3.5840 1.5797 -1.3929 H 0 0 0 0 0 0 4.8857 0.5469 0.9418 H 0 0 0 0 0 0 5.1137 -1.0552 0.3084 H 0 0 0 0 0 0 3.2066 -2.0587 -1.1450 H 0 0 0 0 0 0 1.5122 -1.5298 -0.6609 H 0 0 0 0 0 0 2.8374 1.4091 1.1918 H 0 0 0 0 0 0 0.4790 0.0469 0.2200 H 0 0 0 0 0 0 -0.4887 1.1093 -1.8852 H 0 0 0 0 0 0 -2.8049 1.3324 -2.7380 H 0 0 0 0 0 0 -4.4946 2.6144 -1.4340 H 0 0 0 0 0 0 -3.8592 3.6581 0.7311 H 0 0 0 0 0 0 2.0177 5.0162 -2.7680 H 0 0 0 0 0 0 1.0764 3.9029 -3.7900 H 0 0 0 0 0 0 0.7966 3.9725 -2.0556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03089208 > 7.70123 > 0.00015177 > 1 > ZINC03089208-3147 $$$$ ZINC03089989 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.4332 3.6402 -2.5584 C 0 0 0 0 0 0 3.7488 3.4965 -3.3065 C 0 0 0 0 0 0 3.9484 4.2413 -4.4882 C 0 0 0 0 0 0 5.1549 4.1334 -5.2032 C 0 0 0 0 0 0 6.1682 3.2757 -4.7404 C 0 0 0 0 0 0 5.9778 2.5286 -3.5629 C 0 0 0 0 0 0 4.7704 2.6363 -2.8302 C 0 0 0 0 0 0 4.5102 1.8959 -1.6438 N 0 0 0 0 0 0 5.3420 1.2056 -0.8437 C 0 0 0 0 0 0 6.5558 1.1063 -1.0024 O 0 0 0 0 0 0 4.6930 0.5378 0.3739 C 0 0 0 0 0 0 3.2717 0.0192 0.1950 C 0 0 0 0 0 0 3.0095 -1.1057 -0.4961 C 0 0 0 0 0 0 2.2951 0.8047 0.7891 N 0 0 0 0 0 0 0.9419 0.6466 0.5062 N 0 0 0 0 0 0 0.1842 1.7014 0.1840 C 0 0 0 0 0 0 0.6313 2.8472 0.1528 O 0 0 0 0 0 0 -1.2679 1.4234 -0.0721 C 0 0 0 0 0 0 -1.6897 0.2206 -0.6817 C 0 0 0 0 0 0 -3.0583 -0.0016 -0.9311 C 0 0 0 0 0 0 -4.0269 0.9711 -0.5937 C 0 0 0 0 0 0 -3.6026 2.1796 0.0156 C 0 0 0 0 0 0 -2.2322 2.3979 0.2613 C 0 0 0 0 0 0 -4.7150 3.4056 0.5151 Cl 0 0 0 0 0 0 -5.4436 0.6919 -0.8842 N 0 3 0 0 0 0 -5.8549 -0.4366 -0.6326 O 0 0 0 0 0 0 -6.1200 1.5667 -1.4125 O 0 5 0 0 0 0 2.6077 3.9897 -1.5402 H 0 0 0 0 0 0 1.7729 4.3585 -3.0446 H 0 0 0 0 0 0 1.9099 2.6850 -2.5139 H 0 0 0 0 0 0 3.1765 4.9027 -4.8540 H 0 0 0 0 0 0 5.3026 4.7070 -6.1069 H 0 0 0 0 0 0 7.0948 3.1867 -5.2884 H 0 0 0 0 0 0 6.7749 1.8732 -3.2470 H 0 0 0 0 0 0 3.5503 1.9067 -1.3380 H 0 0 0 0 0 0 4.7342 1.2522 1.1969 H 0 0 0 0 0 0 5.3256 -0.2965 0.6813 H 0 0 0 0 0 0 3.8137 -1.6751 -0.9425 H 0 0 0 0 0 0 2.0097 -1.4868 -0.6364 H 0 0 0 0 0 0 2.5404 1.6938 1.2159 H 0 0 0 0 0 0 0.5721 -0.2868 0.6041 H 0 0 0 0 0 0 -0.9736 -0.5338 -0.9761 H 0 0 0 0 0 0 -3.3764 -0.9232 -1.3983 H 0 0 0 0 0 0 -1.9196 3.3264 0.7197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03089989 > 12.2096 > 0.000108293 > 1 > ZINC03089989-3148 $$$$ ZINC03094053 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.7011 8.8478 -0.9733 C 0 0 0 0 0 0 -2.4021 7.3924 -0.6412 C 0 0 0 0 0 0 -3.3989 6.5386 -0.3100 C 0 0 0 0 0 0 -3.2043 5.1294 0.0218 C 0 0 0 0 0 0 -2.1181 4.5501 0.0415 O 0 0 0 0 0 0 -4.3783 4.5400 0.3022 N 0 0 0 0 0 0 -4.6832 3.1996 0.6667 C 0 0 0 0 0 0 -3.7168 2.1964 0.9256 C 0 0 0 0 0 0 -4.1114 0.8843 1.2861 C 0 0 0 0 0 0 -5.4886 0.5958 1.3879 C 0 0 0 0 0 0 -6.4513 1.5902 1.1376 C 0 0 0 0 0 0 -6.0584 2.9005 0.7763 C 0 0 0 0 0 0 -6.9462 3.9278 0.5190 O 0 0 0 0 0 0 -8.3373 3.6521 0.6108 C 0 0 0 0 0 0 -6.0201 -0.9885 1.8255 Cl 0 0 0 0 0 0 -3.2250 -0.1403 1.5492 O 0 0 0 0 0 0 -1.8335 0.1180 1.4260 C 0 0 0 0 0 0 -1.0614 7.0319 -0.7087 N 0 0 0 0 0 0 -0.0376 7.9289 -1.0141 N 0 0 0 0 0 0 1.2507 7.5727 -1.0328 C 0 0 0 0 0 0 1.6329 6.4272 -0.7840 O 0 0 0 0 0 0 2.2079 8.6861 -1.3837 C 0 0 0 0 0 0 3.5946 8.4339 -1.4378 C 0 0 0 0 0 0 4.4698 9.4807 -1.7655 C 0 0 0 0 0 0 3.9292 10.7491 -2.0293 C 0 0 0 0 0 0 2.5373 10.9152 -1.9538 C 0 0 0 0 0 0 1.6916 9.9157 -1.6400 N 0 0 0 0 0 0 -2.3271 9.1058 -1.9650 H 0 0 0 0 0 0 -3.7730 9.0475 -0.9693 H 0 0 0 0 0 0 -2.2402 9.5116 -0.2406 H 0 0 0 0 0 0 -4.4040 6.9340 -0.2915 H 0 0 0 0 0 0 -5.1981 5.1221 0.2216 H 0 0 0 0 0 0 -2.6691 2.4303 0.8527 H 0 0 0 0 0 0 -7.4895 1.3146 1.2323 H 0 0 0 0 0 0 -8.6174 3.3433 1.6189 H 0 0 0 0 0 0 -8.8999 4.5557 0.3760 H 0 0 0 0 0 0 -8.6398 2.8825 -0.1007 H 0 0 0 0 0 0 -1.5711 0.4215 0.4115 H 0 0 0 0 0 0 -1.5057 0.8845 2.1296 H 0 0 0 0 0 0 -1.2781 -0.7925 1.6503 H 0 0 0 0 0 0 -0.7780 6.0731 -0.4954 H 0 0 0 0 0 0 -0.2882 8.8854 -1.2258 H 0 0 0 0 0 0 3.9743 7.4431 -1.2282 H 0 0 0 0 0 0 5.5360 9.3134 -1.8136 H 0 0 0 0 0 0 4.5678 11.5813 -2.2851 H 0 0 0 0 0 0 2.0897 11.8782 -2.1509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC03094053 > -9.98059 > 8.81248e-05 > 1 > ZINC03094053-3149 $$$$ ZINC03094939 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.4888 5.8664 -1.4961 C 0 0 0 0 0 0 -3.0175 5.1650 -0.2167 C 0 0 1 0 0 0 -2.4023 5.8731 0.3414 H 0 0 0 0 0 0 -4.2095 4.6877 0.6417 C 0 0 0 0 0 0 -3.8079 4.5376 2.0401 N 0 0 2 0 0 0 -3.9327 5.9121 3.0527 S 0 0 0 0 0 0 -3.2414 5.5831 4.3053 O 0 0 0 0 0 0 -3.5420 7.0792 2.2480 O 0 0 0 0 0 0 -5.6922 6.0043 3.3751 C 0 0 0 0 0 0 -6.3925 7.2019 3.1304 C 0 0 0 0 0 0 -7.7817 7.2566 3.3649 C 0 0 0 0 0 0 -8.4617 6.1152 3.8377 C 0 0 0 0 0 0 -7.7568 4.9174 4.0764 C 0 0 0 0 0 0 -6.3678 4.8605 3.8426 C 0 0 0 0 0 0 -2.2243 4.0553 -0.6286 O 0 0 0 0 0 0 -1.3074 3.5198 0.1888 C 0 0 0 0 0 0 -1.1421 3.8570 1.3596 O 0 0 0 0 0 0 -0.6395 2.5366 -0.5138 N 0 0 0 0 0 0 0.3964 1.6655 -0.0806 C 0 0 0 0 0 0 1.0583 1.7891 1.1659 C 0 0 0 0 0 0 2.0809 0.8879 1.5207 C 0 0 0 0 0 0 2.4559 -0.1412 0.6372 C 0 0 0 0 0 0 1.8070 -0.2665 -0.6054 C 0 0 0 0 0 0 0.7839 0.6319 -0.9648 C 0 0 0 0 0 0 0.0087 0.4515 -2.5006 Cl 0 0 0 0 0 0 -4.0772 6.7534 -1.2592 H 0 0 0 0 0 0 -2.6390 6.1893 -2.0979 H 0 0 0 0 0 0 -4.1033 5.2072 -2.1097 H 0 0 0 0 0 0 -5.0288 5.4065 0.5904 H 0 0 0 0 0 0 -4.6015 3.7414 0.2680 H 0 0 0 0 0 0 -2.8357 4.2082 2.0945 H 0 0 0 0 0 0 -5.8601 8.0696 2.7680 H 0 0 0 0 0 0 -8.3242 8.1736 3.1838 H 0 0 0 0 0 0 -9.5265 6.1589 4.0191 H 0 0 0 0 0 0 -8.2794 4.0440 4.4397 H 0 0 0 0 0 0 -5.8104 3.9517 4.0195 H 0 0 0 0 0 0 -0.9678 2.4043 -1.4586 H 0 0 0 0 0 0 0.8071 2.5682 1.8691 H 0 0 0 0 0 0 2.5788 0.9905 2.4745 H 0 0 0 0 0 0 3.2410 -0.8315 0.9109 H 0 0 0 0 0 0 2.0933 -1.0532 -1.2876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC03094939 > 2_S_15_4_1_3 > -38.2873 > 7.53858e-05 > 1 > 2_S_15_4_1_3 > 5_R_6_4_31 > 2_S_15_4_1_3 > 5_R_6_4_31 > ZINC03094939-3150 $$$$ ZINC03095901 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.8869 -0.8458 0.5585 C 0 0 0 0 0 0 -0.1213 -0.2531 -0.4124 C 0 0 0 0 0 0 -0.8273 -1.1167 -1.2766 C 0 0 0 0 0 0 -1.7689 -0.6023 -2.1855 C 0 0 0 0 0 0 -2.0089 0.7815 -2.2358 C 0 0 0 0 0 0 -1.3094 1.6515 -1.3782 C 0 0 0 0 0 0 -0.3617 1.1438 -0.4551 C 0 0 0 0 0 0 0.3899 1.9667 0.4294 N 0 0 0 0 0 0 0.3057 3.2826 0.6957 C 0 0 0 0 0 0 -0.5279 4.0487 0.2194 O 0 0 0 0 0 0 1.3249 3.8228 1.7057 C 0 0 0 0 0 0 2.6815 3.1304 1.7378 C 0 0 0 0 0 0 3.6007 3.3235 0.7736 C 0 0 0 0 0 0 2.8695 2.2835 2.8194 N 0 0 0 0 0 0 3.8383 1.2852 2.8070 N 0 0 0 0 0 0 3.5419 0.0299 3.1585 C 0 0 0 0 0 0 2.4260 -0.2793 3.5802 O 0 0 0 0 0 0 4.6473 -1.0237 2.9802 C 0 0 1 0 0 0 4.6822 -1.6145 3.8975 H 0 0 0 0 0 0 4.2846 -1.9258 1.8032 C 0 0 0 0 0 0 4.6433 -1.5647 0.4849 C 0 0 0 0 0 0 4.2830 -2.3865 -0.6007 C 0 0 0 0 0 0 3.5609 -3.5741 -0.3755 C 0 0 0 0 0 0 3.1979 -3.9386 0.9352 C 0 0 0 0 0 0 3.5565 -3.1158 2.0208 C 0 0 0 0 0 0 5.8991 -0.3554 2.7990 O 0 0 0 0 0 0 7.0247 -1.2142 2.9206 C 0 0 0 0 0 0 -2.6240 -1.6677 -3.2381 Cl 0 0 0 0 0 0 0.5857 -0.6507 1.5882 H 0 0 0 0 0 0 0.9730 -1.9257 0.4382 H 0 0 0 0 0 0 1.8760 -0.4169 0.3974 H 0 0 0 0 0 0 -0.6519 -2.1820 -1.2483 H 0 0 0 0 0 0 -2.7299 1.1784 -2.9348 H 0 0 0 0 0 0 -1.5190 2.7069 -1.4562 H 0 0 0 0 0 0 1.1157 1.4903 0.9429 H 0 0 0 0 0 0 1.4846 4.8817 1.4964 H 0 0 0 0 0 0 0.8587 3.7866 2.6909 H 0 0 0 0 0 0 4.5636 2.8353 0.7814 H 0 0 0 0 0 0 3.3985 3.9890 -0.0544 H 0 0 0 0 0 0 2.1113 2.1187 3.4756 H 0 0 0 0 0 0 4.7673 1.5346 2.4948 H 0 0 0 0 0 0 5.1952 -0.6532 0.3049 H 0 0 0 0 0 0 4.5594 -2.1054 -1.6069 H 0 0 0 0 0 0 3.2835 -4.2043 -1.2086 H 0 0 0 0 0 0 2.6393 -4.8475 1.1080 H 0 0 0 0 0 0 3.2620 -3.3951 3.0226 H 0 0 0 0 0 0 7.0656 -1.6734 3.9092 H 0 0 0 0 0 0 7.0160 -2.0056 2.1702 H 0 0 0 0 0 0 7.9395 -0.6377 2.7833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03095901 > 18_R_26_16_20_19 > 13.0185 > 8.26959e-05 > 1 > 18_R_26_16_20_19 > 18_R_26_16_20_19 > ZINC03095901-3151 $$$$ ZINC03095908 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1932 8.3855 3.6560 C 0 0 0 0 0 0 -2.6382 9.8053 3.9696 C 0 0 0 0 0 0 -3.3948 10.0451 5.1366 C 0 0 0 0 0 0 -3.8191 11.3474 5.4565 C 0 0 0 0 0 0 -3.4914 12.4187 4.6080 C 0 0 0 0 0 0 -2.7375 12.1900 3.4415 C 0 0 0 0 0 0 -2.2970 10.8838 3.1149 C 0 0 0 0 0 0 -1.5489 10.5868 1.9428 N 0 0 0 0 0 0 -0.8715 11.3977 1.1110 C 0 0 0 0 0 0 -0.7641 12.6138 1.2459 O 0 0 0 0 0 0 -0.1551 10.7104 -0.0572 C 0 0 0 0 0 0 -0.7551 9.4030 -0.5599 C 0 0 0 0 0 0 -1.8644 9.3775 -1.3218 C 0 0 0 0 0 0 -0.0718 8.2649 -0.1581 N 0 0 0 0 0 0 -0.6056 6.9844 -0.3107 N 0 0 0 0 0 0 -0.6577 6.1048 0.6950 C 0 0 0 0 0 0 -0.2357 6.3650 1.8244 O 0 0 0 0 0 0 -1.2771 4.7745 0.3447 C 0 0 0 0 0 0 -1.3716 3.7602 1.3197 C 0 0 0 0 0 0 -1.9541 2.5309 0.9739 C 0 0 0 0 0 0 -2.4244 2.3573 -0.3373 C 0 0 0 0 0 0 -2.2921 3.4189 -1.2461 C 0 0 0 0 0 0 -1.7343 4.6010 -0.9210 N 0 0 0 0 0 0 -4.7442 11.6272 6.8849 Cl 0 0 0 0 0 0 -1.1050 8.3276 3.6114 H 0 0 0 0 0 0 -2.5300 7.6824 4.4181 H 0 0 0 0 0 0 -2.5981 8.0564 2.6986 H 0 0 0 0 0 0 -3.6557 9.2315 5.7972 H 0 0 0 0 0 0 -3.8205 13.4183 4.8499 H 0 0 0 0 0 0 -2.5168 13.0363 2.8091 H 0 0 0 0 0 0 -1.4907 9.6085 1.7051 H 0 0 0 0 0 0 0.8823 10.5577 0.2425 H 0 0 0 0 0 0 -0.1165 11.4129 -0.8913 H 0 0 0 0 0 0 -2.3611 10.2960 -1.6029 H 0 0 0 0 0 0 -2.3028 8.4585 -1.6822 H 0 0 0 0 0 0 0.7141 8.3319 0.4813 H 0 0 0 0 0 0 -0.9567 6.7141 -1.2212 H 0 0 0 0 0 0 -0.9981 3.9294 2.3205 H 0 0 0 0 0 0 -2.0386 1.7362 1.7009 H 0 0 0 0 0 0 -2.8791 1.4269 -0.6439 H 0 0 0 0 0 0 -2.6440 3.3170 -2.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC03095908 > -21.8022 > 6.72043e-05 > 1 > ZINC03095908-3152 $$$$ ZINC03097241 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.0160 -7.3652 0.4719 C 0 0 0 0 0 0 -1.6333 -5.8869 0.3293 C 0 0 0 0 0 0 -2.3783 -5.2604 -0.7733 N 0 0 0 0 0 0 -1.8309 -5.3987 -2.1344 C 0 0 0 0 0 0 -0.9064 -4.2317 -2.5021 C 0 0 0 0 0 0 -3.8375 -4.3622 -0.4630 S 0 0 0 0 0 0 -4.4770 -4.9922 0.7011 O 0 0 0 0 0 0 -4.5466 -4.2538 -1.7463 O 0 0 0 0 0 0 -3.3023 -2.7094 0.0270 C 0 0 0 0 0 0 -1.9310 -2.4336 0.2197 C 0 0 0 0 0 0 -1.4934 -1.1429 0.5874 C 0 0 0 0 0 0 -2.4533 -0.1265 0.7977 C 0 0 0 0 0 0 -3.8233 -0.3992 0.6154 C 0 0 0 0 0 0 -4.2566 -1.6836 0.2289 C 0 0 0 0 0 0 -6.1302 -1.9663 0.0183 Br 0 0 0 0 0 0 -0.0270 -0.8929 0.7940 C 0 0 0 0 0 0 0.7037 -1.8053 1.1735 O 0 0 0 0 0 0 0.3903 0.3355 0.4437 N 0 0 0 0 0 0 1.6926 0.9034 0.5239 C 0 0 0 0 0 0 1.9274 2.0844 -0.2134 C 0 0 0 0 0 0 3.1862 2.7144 -0.1721 C 0 0 0 0 0 0 4.2210 2.1725 0.6123 C 0 0 0 0 0 0 3.9970 1.0021 1.3590 C 0 0 0 0 0 0 2.7373 0.3703 1.3207 C 0 0 0 0 0 0 5.0064 0.4895 2.1192 O 0 0 0 0 0 0 -3.0843 -7.4748 0.6637 H 0 0 0 0 0 0 -1.7791 -7.9316 -0.4285 H 0 0 0 0 0 0 -1.4831 -7.8257 1.3038 H 0 0 0 0 0 0 -0.5609 -5.7833 0.1602 H 0 0 0 0 0 0 -1.8559 -5.3615 1.2595 H 0 0 0 0 0 0 -1.2887 -6.3411 -2.2167 H 0 0 0 0 0 0 -2.6516 -5.4656 -2.8502 H 0 0 0 0 0 0 -1.4451 -3.2843 -2.5014 H 0 0 0 0 0 0 -0.0664 -4.1517 -1.8118 H 0 0 0 0 0 0 -0.4962 -4.3704 -3.5026 H 0 0 0 0 0 0 -1.1976 -3.2124 0.0876 H 0 0 0 0 0 0 -2.1555 0.8622 1.1177 H 0 0 0 0 0 0 -4.5560 0.3776 0.7812 H 0 0 0 0 0 0 -0.3189 0.9187 0.0315 H 0 0 0 0 0 0 1.1485 2.5180 -0.8238 H 0 0 0 0 0 0 3.3612 3.6148 -0.7425 H 0 0 0 0 0 0 5.1874 2.6553 0.6440 H 0 0 0 0 0 0 2.5860 -0.5180 1.9142 H 0 0 0 0 0 0 4.7815 -0.3182 2.5558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03097241 > 10.2282 > 9.65265e-05 > 1 > ZINC03097241-3153 $$$$ ZINC03105061 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.6026 3.2772 -2.9844 C 0 0 0 0 0 0 -0.8756 3.1788 -1.6393 C 0 0 0 0 0 0 -0.6745 1.7779 -1.2702 N 0 0 1 0 0 0 0.2786 1.3951 0.1045 S 0 0 0 0 0 0 0.3612 -0.0706 0.1594 O 0 0 0 0 0 0 1.4885 2.2277 0.0452 O 0 0 0 0 0 0 -0.7514 1.9518 1.4600 C 0 0 0 0 0 0 -0.5418 3.2265 2.0206 C 0 0 0 0 0 0 -1.3605 3.6651 3.0804 C 0 0 0 0 0 0 -2.3837 2.8285 3.5765 C 0 0 0 0 0 0 -2.5852 1.5503 3.0117 C 0 0 0 0 0 0 -1.7678 1.1103 1.9513 C 0 0 0 0 0 0 -3.2558 3.2962 4.7264 C 0 0 0 0 0 0 -2.6567 2.9123 6.0914 C 0 0 0 0 0 0 -3.5061 3.3712 7.2791 C 0 0 0 0 0 0 -4.5861 3.9259 7.0873 O 0 0 0 0 0 0 -2.9927 3.1068 8.4930 N 0 0 0 0 0 0 -3.5329 3.3955 9.7794 C 0 0 0 0 0 0 -4.4041 4.4908 9.9958 C 0 0 0 0 0 0 -4.8862 4.7792 11.2844 C 0 0 0 0 0 0 -4.4902 3.9866 12.3745 C 0 0 0 0 0 0 -3.6149 2.9025 12.1815 C 0 0 0 0 0 0 -3.1345 2.5936 10.8829 C 0 0 0 0 0 0 -2.1929 1.4100 10.6805 C 0 0 0 0 0 0 -3.1394 1.9818 13.5655 Cl 0 0 0 0 0 0 -1.0330 2.7885 -3.7761 H 0 0 0 0 0 0 -2.5888 2.8140 -2.9431 H 0 0 0 0 0 0 -1.7394 4.3195 -3.2744 H 0 0 0 0 0 0 -1.4452 3.6848 -0.8588 H 0 0 0 0 0 0 0.0952 3.6743 -1.7018 H 0 0 0 0 0 0 -1.5081 1.1954 -1.3091 H 0 0 0 0 0 0 0.2463 3.8570 1.6344 H 0 0 0 0 0 0 -1.1977 4.6428 3.5118 H 0 0 0 0 0 0 -3.3629 0.9028 3.3914 H 0 0 0 0 0 0 -1.9083 0.1315 1.5157 H 0 0 0 0 0 0 -3.3858 4.3780 4.6626 H 0 0 0 0 0 0 -4.2534 2.8666 4.6181 H 0 0 0 0 0 0 -2.5398 1.8297 6.1474 H 0 0 0 0 0 0 -1.6615 3.3475 6.1875 H 0 0 0 0 0 0 -2.1379 2.5748 8.4951 H 0 0 0 0 0 0 -4.7094 5.1340 9.1833 H 0 0 0 0 0 0 -5.5531 5.6154 11.4359 H 0 0 0 0 0 0 -4.8532 4.2132 13.3664 H 0 0 0 0 0 0 -1.1561 1.7414 10.7387 H 0 0 0 0 0 0 -2.3427 0.6365 11.4328 H 0 0 0 0 0 0 -2.3521 0.9238 9.7186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03105061 > -10.091 > 0.000175498 > 1 > 3_S_4_2_31 > 3_S_4_2_31 > ZINC03105061-3154 $$$$ ZINC03105223 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.0472 3.1590 -6.2161 C 0 0 0 0 0 0 5.5953 2.6523 -4.8982 C 0 0 0 0 0 0 6.7927 3.1823 -4.3767 C 0 0 0 0 0 0 7.2979 2.7143 -3.1484 C 0 0 0 0 0 0 6.6072 1.7178 -2.4287 C 0 0 0 0 0 0 5.4178 1.1766 -2.9611 C 0 0 0 0 0 0 4.9117 1.6447 -4.1885 C 0 0 0 0 0 0 7.1052 1.2829 -1.2598 N 0 0 0 0 0 0 6.4651 1.5937 0.3097 S 0 0 0 0 0 0 6.5220 3.0550 0.4571 O 0 0 0 0 0 0 7.2345 0.7227 1.2096 O 0 0 0 0 0 0 4.7441 1.0508 0.2215 C 0 0 0 0 0 0 3.7570 2.0469 0.0776 C 0 0 0 0 0 0 2.3914 1.7029 -0.0102 C 0 0 0 0 0 0 2.0227 0.3384 0.0249 C 0 0 0 0 0 0 3.0049 -0.6614 0.1603 C 0 0 0 0 0 0 4.3712 -0.3193 0.2559 C 0 0 0 0 0 0 5.3949 -1.4358 0.3733 C 0 0 0 0 0 0 1.3634 2.7823 -0.1852 C 0 0 0 0 0 0 1.6372 3.8029 -0.8120 O 0 0 0 0 0 0 0.2022 2.5467 0.4429 N 0 0 0 0 0 0 -1.0061 3.2943 0.4733 C 0 0 0 0 0 0 -1.1361 4.6096 -0.0365 C 0 0 0 0 0 0 -2.3700 5.2825 0.0405 C 0 0 0 0 0 0 -3.4826 4.6527 0.6268 C 0 0 0 0 0 0 -3.3618 3.3482 1.1408 C 0 0 0 0 0 0 -2.1273 2.6677 1.0696 C 0 0 0 0 0 0 -1.9627 1.0178 1.7149 S 0 0 0 0 0 0 -3.4510 0.6222 2.6747 C 0 0 0 0 0 0 5.4104 2.5414 -7.0378 H 0 0 0 0 0 0 3.9571 3.1307 -6.2192 H 0 0 0 0 0 0 5.3556 4.1891 -6.3972 H 0 0 0 0 0 0 7.3264 3.9543 -4.9118 H 0 0 0 0 0 0 8.2097 3.1419 -2.7571 H 0 0 0 0 0 0 4.8850 0.3957 -2.4403 H 0 0 0 0 0 0 3.9962 1.2263 -4.5808 H 0 0 0 0 0 0 8.1050 1.3794 -1.2027 H 0 0 0 0 0 0 4.0543 3.0856 0.0292 H 0 0 0 0 0 0 0.9866 0.0432 -0.0683 H 0 0 0 0 0 0 2.7016 -1.6987 0.1800 H 0 0 0 0 0 0 5.8139 -1.4634 1.3796 H 0 0 0 0 0 0 4.9488 -2.4097 0.1709 H 0 0 0 0 0 0 6.2097 -1.2951 -0.3374 H 0 0 0 0 0 0 0.1503 1.6693 0.9391 H 0 0 0 0 0 0 -0.3050 5.1299 -0.4875 H 0 0 0 0 0 0 -2.4593 6.2856 -0.3518 H 0 0 0 0 0 0 -4.4290 5.1713 0.6830 H 0 0 0 0 0 0 -4.2289 2.8851 1.5833 H 0 0 0 0 0 0 -4.3298 0.5916 2.0305 H 0 0 0 0 0 0 -3.3416 -0.3552 3.1449 H 0 0 0 0 0 0 -3.6107 1.3625 3.4590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03105223 > -5.54877 > 6.67564e-05 > 1 > ZINC03105223-3155 $$$$ ZINC03105569 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.2144 9.5834 -2.1114 C 0 0 0 0 0 0 8.7243 10.4325 -0.9493 C 0 0 0 0 0 0 9.6019 11.3859 -0.3886 C 0 0 0 0 0 0 9.1928 12.1843 0.6957 C 0 0 0 0 0 0 7.9002 12.0357 1.2294 C 0 0 0 0 0 0 7.0181 11.0887 0.6757 C 0 0 0 0 0 0 7.4159 10.2858 -0.4163 C 0 0 0 0 0 0 6.4618 9.3098 -0.9391 C 0 0 0 0 0 0 5.7991 8.4367 -0.1673 N 0 0 0 0 0 0 5.8710 8.3142 0.8273 H 0 0 0 0 0 0 5.0460 7.7483 -1.0277 C 0 0 0 0 0 0 5.2033 8.1548 -2.2869 N 0 0 0 0 0 0 6.1280 9.1808 -2.2288 N 0 0 0 0 0 0 3.9866 6.4595 -0.4773 S 0 0 0 0 0 0 3.3316 5.9228 -2.0976 C 0 0 0 0 0 0 2.3404 4.7595 -2.0417 C 0 0 0 0 0 0 1.9248 4.2836 -3.0944 O 0 0 0 0 0 0 1.9835 4.3305 -0.8201 N 0 0 0 0 0 0 1.1020 3.2919 -0.4154 C 0 0 0 0 0 0 0.3541 2.4848 -1.3075 C 0 0 0 0 0 0 -0.4952 1.4799 -0.8101 C 0 0 0 0 0 0 -0.6046 1.2745 0.5760 C 0 0 0 0 0 0 0.1340 2.0734 1.4686 C 0 0 0 0 0 0 0.9932 3.0892 0.9798 C 0 0 0 0 0 0 1.7479 3.9128 1.7921 O 0 0 0 0 0 0 1.6634 3.7324 3.1983 C 0 0 0 0 0 0 -1.4052 0.4976 -1.8972 Cl 0 0 0 0 0 0 8.7291 9.8947 -3.0372 H 0 0 0 0 0 0 10.2917 9.6770 -2.2494 H 0 0 0 0 0 0 8.9919 8.5289 -1.9457 H 0 0 0 0 0 0 10.5978 11.5110 -0.7891 H 0 0 0 0 0 0 9.8715 12.9129 1.1158 H 0 0 0 0 0 0 7.5842 12.6521 2.0587 H 0 0 0 0 0 0 6.0227 10.9909 1.0835 H 0 0 0 0 0 0 4.1631 5.6299 -2.7398 H 0 0 0 0 0 0 2.8378 6.7657 -2.5823 H 0 0 0 0 0 0 2.4266 4.8211 -0.0542 H 0 0 0 0 0 0 0.4098 2.6128 -2.3771 H 0 0 0 0 0 0 -1.2583 0.5016 0.9529 H 0 0 0 0 0 0 0.0216 1.8846 2.5247 H 0 0 0 0 0 0 1.9925 2.7351 3.4933 H 0 0 0 0 0 0 2.3147 4.4530 3.6929 H 0 0 0 0 0 0 0.6491 3.9020 3.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03105569 > -19.9708 > 0.000105634 > 1 > ZINC03105569-3156 $$$$ ZINC03109570 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.5336 -1.1880 2.1319 C 0 0 0 0 0 0 3.4766 -0.8407 0.9878 C 0 0 0 0 0 0 4.4470 0.0891 1.1491 C 0 0 0 0 0 0 5.3944 0.4852 0.1101 C 0 0 0 0 0 0 5.4304 0.0248 -1.0309 O 0 0 0 0 0 0 6.2244 1.4440 0.5588 N 0 0 0 0 0 0 7.2901 2.0998 -0.1169 C 0 0 0 0 0 0 7.7244 3.3369 0.4075 C 0 0 0 0 0 0 8.7876 4.0359 -0.1969 C 0 0 0 0 0 0 9.4326 3.5002 -1.3260 C 0 0 0 0 0 0 9.0168 2.2628 -1.8487 C 0 0 0 0 0 0 7.9539 1.5610 -1.2470 C 0 0 0 0 0 0 10.4546 4.1725 -1.9039 F 0 0 0 0 0 0 3.2565 -1.5387 -0.1943 N 0 0 0 0 0 0 2.2750 -2.5150 -0.3380 N 0 0 0 0 0 0 2.1221 -3.1946 -1.4798 C 0 0 0 0 0 0 2.8337 -2.9984 -2.4642 O 0 0 0 0 0 0 1.0110 -4.2467 -1.5256 C 0 0 0 0 0 0 0.3330 -4.2918 -0.2698 O 0 0 0 0 0 0 -0.7039 -5.1859 -0.1230 C 0 0 0 0 0 0 -1.1479 -6.0690 -1.1373 C 0 0 0 0 0 0 -2.2193 -6.9523 -0.8985 C 0 0 0 0 0 0 -2.8697 -6.9716 0.3593 C 0 0 0 0 0 0 -2.4241 -6.0917 1.3636 C 0 0 0 0 0 0 -1.3539 -5.2091 1.1255 C 0 0 0 0 0 0 -3.9224 -7.8006 0.6779 O 0 0 0 0 0 0 -4.3929 -8.6987 -0.3163 C 0 0 0 0 0 0 1.4948 -1.0249 1.8421 H 0 0 0 0 0 0 2.6570 -2.2302 2.4290 H 0 0 0 0 0 0 2.7258 -0.5716 3.0106 H 0 0 0 0 0 0 4.5193 0.5644 2.1161 H 0 0 0 0 0 0 6.0299 1.7774 1.4878 H 0 0 0 0 0 0 7.2431 3.7678 1.2731 H 0 0 0 0 0 0 9.1131 4.9849 0.2022 H 0 0 0 0 0 0 9.5172 1.8506 -2.7123 H 0 0 0 0 0 0 7.6718 0.6075 -1.6681 H 0 0 0 0 0 0 3.8485 -1.3698 -1.0111 H 0 0 0 0 0 0 1.6835 -2.6891 0.4619 H 0 0 0 0 0 0 0.3201 -3.9838 -2.3279 H 0 0 0 0 0 0 1.4608 -5.2135 -1.7561 H 0 0 0 0 0 0 -0.6847 -6.0916 -2.1116 H 0 0 0 0 0 0 -2.5233 -7.6069 -1.7005 H 0 0 0 0 0 0 -2.9107 -6.0955 2.3278 H 0 0 0 0 0 0 -1.0291 -4.5429 1.9109 H 0 0 0 0 0 0 -4.7615 -8.1651 -1.1934 H 0 0 0 0 0 0 -3.6150 -9.4007 -0.6196 H 0 0 0 0 0 0 -5.2216 -9.2801 0.0875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03109570 > 10.456 > 8.06808e-05 > 1 > ZINC03109570-3157 $$$$ ZINC03120080 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.0365 -2.1996 -0.5521 C 0 0 0 0 0 0 -4.7314 -2.6353 0.1441 C 0 0 0 0 0 0 -4.3104 -3.9933 -0.4602 C 0 0 0 0 0 0 -5.0044 -2.8576 1.6455 C 0 0 0 0 0 0 -3.6610 -1.5400 -0.0304 C 0 0 0 0 0 0 -3.9068 -0.2404 0.4722 C 0 0 0 0 0 0 -2.9541 0.7883 0.3320 C 0 0 0 0 0 0 -1.7257 0.5342 -0.3157 C 0 0 0 0 0 0 -1.4676 -0.7585 -0.8225 C 0 0 0 0 0 0 -2.4261 -1.7826 -0.6813 C 0 0 0 0 0 0 -0.7340 1.6003 -0.4591 C 0 0 0 0 0 0 -2.0625 3.0043 -1.1183 H 0 0 0 0 0 0 0.5604 1.3715 -0.2040 N 0 0 0 0 0 0 1.5044 2.3703 -0.3338 O 0 0 0 0 0 0 2.7188 1.8793 0.0217 C 0 0 0 0 0 0 2.8877 0.7184 0.4049 O 0 0 0 0 0 0 3.7843 2.8900 -0.0830 C 0 0 0 0 0 0 3.6008 4.2857 -0.2555 C 0 0 0 0 0 0 4.7529 4.9231 -0.2466 N 0 0 0 0 0 0 5.6954 3.9645 -0.0555 N 0 0 0 0 0 0 5.1393 2.6881 -0.0113 C 0 0 0 0 0 0 5.9465 1.4196 0.1121 C 0 0 0 0 0 0 6.0623 1.0478 1.3862 F 0 0 0 0 0 0 5.3850 0.4111 -0.5536 F 0 0 0 0 0 0 7.1727 1.5350 -0.3932 F 0 0 0 0 0 0 7.0482 4.3588 0.0575 C 0 0 0 0 0 0 7.8253 3.9411 1.1600 C 0 0 0 0 0 0 9.1718 4.3416 1.2673 C 0 0 0 0 0 0 9.7430 5.1670 0.2792 C 0 0 0 0 0 0 8.9664 5.5981 -0.8138 C 0 0 0 0 0 0 7.6200 5.1980 -0.9225 C 0 0 0 0 0 0 -5.8775 -2.0204 -1.6163 H 0 0 0 0 0 0 -6.8079 -2.9662 -0.4653 H 0 0 0 0 0 0 -6.4516 -1.2867 -0.1251 H 0 0 0 0 0 0 -3.4082 -4.3866 0.0101 H 0 0 0 0 0 0 -5.0885 -4.7452 -0.3200 H 0 0 0 0 0 0 -4.1337 -3.9240 -1.5344 H 0 0 0 0 0 0 -5.3893 -1.9635 2.1356 H 0 0 0 0 0 0 -5.7432 -3.6450 1.8025 H 0 0 0 0 0 0 -4.0976 -3.1556 2.1735 H 0 0 0 0 0 0 -4.8390 -0.0258 0.9766 H 0 0 0 0 0 0 -3.1753 1.7652 0.7408 H 0 0 0 0 0 0 -0.5433 -0.9819 -1.3386 H 0 0 0 0 0 0 -2.1905 -2.7555 -1.0876 H 0 0 0 0 0 0 0.9606 0.5026 0.1531 H 0 0 0 0 0 0 2.6882 4.8543 -0.3616 H 0 0 0 0 0 0 7.3941 3.3201 1.9309 H 0 0 0 0 0 0 9.7668 4.0204 2.1103 H 0 0 0 0 0 0 10.7754 5.4762 0.3635 H 0 0 0 0 0 0 9.4021 6.2392 -1.5667 H 0 0 0 0 0 0 7.0229 5.5365 -1.7569 H 0 0 0 0 0 0 -1.1064 2.8239 -0.8482 N 0 3 0 0 0 0 -0.4092 3.5479 -0.9446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 13 1 0 0 0 11 52 2 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03120080 > -12.2188 > 7.79956e-05 > 1 > ZINC03120080-3158 $$$$ ZINC03120508 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.8015 -5.2328 -2.8706 C 0 0 0 0 0 0 5.5328 -5.5273 -1.4216 C 0 0 0 0 0 0 4.7882 -4.7945 -0.4539 C 0 0 0 0 0 0 4.8854 -5.5302 0.6975 C 0 0 0 0 0 0 5.6131 -6.6482 0.4540 O 0 0 0 0 0 0 6.0227 -6.6334 -0.8862 N 0 0 0 0 0 0 4.3760 -5.3420 2.0504 C 0 0 0 0 0 0 4.8343 -4.2692 2.8461 C 0 0 0 0 0 0 4.3051 -4.0587 4.1348 C 0 0 0 0 0 0 3.3144 -4.9229 4.6379 C 0 0 0 0 0 0 2.8641 -6.0045 3.8576 C 0 0 0 0 0 0 3.3964 -6.2142 2.5695 C 0 0 0 0 0 0 2.6377 -4.6387 6.1961 Cl 0 0 0 0 0 0 4.0602 -3.5295 -0.6777 C 0 0 0 0 0 0 4.0842 -2.8867 -1.7320 O 0 0 0 0 0 0 3.3365 -3.1473 0.3993 O 0 0 0 0 0 0 2.6632 -1.9785 0.1202 N 0 0 0 0 0 0 1.8372 -1.4373 1.0250 C 0 0 0 0 0 0 2.1956 -2.9075 2.3843 H 0 0 0 0 0 0 1.1104 -0.2012 0.7356 C 0 0 0 0 0 0 -0.2582 -0.0885 1.0630 C 0 0 0 0 0 0 -0.9579 1.1019 0.7824 C 0 0 0 0 0 0 -0.3128 2.2048 0.1747 C 0 0 0 0 0 0 1.0616 2.0815 -0.1469 C 0 0 0 0 0 0 1.7668 0.8923 0.1289 C 0 0 0 0 0 0 -1.1161 3.4885 -0.1131 C 0 0 0 0 0 0 -1.6755 4.0562 1.2070 C 0 0 0 0 0 0 -0.2675 4.5964 -0.7757 C 0 0 0 0 0 0 -2.2855 3.1648 -1.0647 C 0 0 0 0 0 0 6.3280 -4.2858 -2.9868 H 0 0 0 0 0 0 6.4163 -6.0082 -3.3299 H 0 0 0 0 0 0 4.8728 -5.1722 -3.4373 H 0 0 0 0 0 0 5.6028 -3.6097 2.4676 H 0 0 0 0 0 0 4.6648 -3.2420 4.7448 H 0 0 0 0 0 0 2.1135 -6.6764 4.2503 H 0 0 0 0 0 0 3.0512 -7.0493 1.9751 H 0 0 0 0 0 0 2.8170 -1.6546 -0.8351 H 0 0 0 0 0 0 -0.7905 -0.9131 1.5184 H 0 0 0 0 0 0 -2.0070 1.1652 1.0369 H 0 0 0 0 0 0 1.6027 2.8956 -0.6069 H 0 0 0 0 0 0 2.8187 0.8444 -0.1190 H 0 0 0 0 0 0 -0.8745 4.2851 1.9111 H 0 0 0 0 0 0 -2.2311 4.9799 1.0382 H 0 0 0 0 0 0 -2.3580 3.3651 1.7014 H 0 0 0 0 0 0 0.1357 4.2801 -1.7386 H 0 0 0 0 0 0 -0.8649 5.4895 -0.9659 H 0 0 0 0 0 0 0.5641 4.9068 -0.1417 H 0 0 0 0 0 0 -2.9854 2.4479 -0.6357 H 0 0 0 0 0 0 -2.8609 4.0600 -1.3057 H 0 0 0 0 0 0 -1.9266 2.7482 -2.0068 H 0 0 0 0 0 0 1.6893 -2.0511 2.2044 N 0 3 0 0 0 0 1.1294 -1.6339 2.9338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 20 1 0 0 0 18 51 2 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03120508 > -17.0384 > 5.04649e-05 > 1 > ZINC03120508-3159 $$$$ ZINC03135254 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.0207 -7.4263 2.0431 C 0 0 0 0 0 0 3.4043 -7.1098 0.7221 C 0 0 0 0 0 0 3.1937 -5.9478 0.0245 C 0 0 0 0 0 0 2.5285 -6.3841 -1.1680 C 0 0 0 0 0 0 2.3937 -7.6979 -1.1746 N 0 0 0 0 0 0 2.9329 -8.1665 0.0239 O 0 0 0 0 0 0 2.0890 -5.5878 -2.3262 C 0 0 0 0 0 0 2.9721 -4.6146 -2.8504 C 0 0 0 0 0 0 2.6155 -3.8442 -3.9728 C 0 0 0 0 0 0 1.3608 -4.0268 -4.5802 C 0 0 0 0 0 0 0.4583 -4.9662 -4.0493 C 0 0 0 0 0 0 0.8090 -5.7393 -2.9243 C 0 0 0 0 0 0 -0.3874 -6.8028 -2.2727 Cl 0 0 0 0 0 0 4.1617 -4.3826 -2.2419 F 0 0 0 0 0 0 3.5629 -4.5880 0.3982 C 0 0 0 0 0 0 5.5366 -5.0140 0.7919 H 0 0 0 0 0 0 2.6549 -3.5976 0.3131 N 0 0 0 0 0 0 3.0482 -2.2894 0.4766 O 0 0 0 0 0 0 2.3701 -1.5116 -0.4045 C 0 0 0 0 0 0 1.5207 -1.9606 -1.1830 O 0 0 0 0 0 0 2.7663 -0.0791 -0.3467 C 0 0 0 0 0 0 2.2142 0.8248 -1.2797 C 0 0 0 0 0 0 2.5704 2.1863 -1.2556 C 0 0 0 0 0 0 3.4845 2.6853 -0.3000 C 0 0 0 0 0 0 4.0332 1.7767 0.6366 C 0 0 0 0 0 0 3.6797 0.4132 0.6151 C 0 0 0 0 0 0 3.8449 4.1827 -0.3069 C 0 0 0 0 0 0 2.5703 5.0205 -0.0842 C 0 0 0 0 0 0 4.8556 4.5650 0.7961 C 0 0 0 0 0 0 4.4713 4.5563 -1.6650 C 0 0 0 0 0 0 3.4677 -8.2236 2.5422 H 0 0 0 0 0 0 5.0486 -7.7682 1.9194 H 0 0 0 0 0 0 4.0209 -6.5597 2.7034 H 0 0 0 0 0 0 3.3028 -3.1083 -4.3666 H 0 0 0 0 0 0 1.0831 -3.4377 -5.4437 H 0 0 0 0 0 0 -0.5161 -5.0904 -4.5024 H 0 0 0 0 0 0 1.7338 -3.6761 -0.1129 H 0 0 0 0 0 0 1.5093 0.4843 -2.0260 H 0 0 0 0 0 0 2.1291 2.8518 -1.9835 H 0 0 0 0 0 0 4.7313 2.1051 1.3914 H 0 0 0 0 0 0 4.1209 -0.2341 1.3576 H 0 0 0 0 0 0 2.0925 4.7666 0.8628 H 0 0 0 0 0 0 2.7938 6.0877 -0.0609 H 0 0 0 0 0 0 1.8328 4.8684 -0.8722 H 0 0 0 0 0 0 5.7994 4.0303 0.6834 H 0 0 0 0 0 0 5.0909 5.6297 0.7640 H 0 0 0 0 0 0 4.4636 4.3596 1.7929 H 0 0 0 0 0 0 3.7849 4.3924 -2.4956 H 0 0 0 0 0 0 4.7592 5.6079 -1.6948 H 0 0 0 0 0 0 5.3677 3.9669 -1.8610 H 0 0 0 0 0 0 4.8102 -4.3099 0.8264 N 0 3 0 0 0 0 5.0716 -3.3622 1.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 15 17 1 0 0 0 15 51 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03135254 > 17.342 > 5.6167e-05 > 1 > ZINC03135254-3160 $$$$ ZINC03136276 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0847 4.3929 -0.9687 C 0 0 0 0 0 0 -1.1348 3.3273 -0.8698 C 0 0 0 0 0 0 -1.0101 1.9885 -0.3999 C 0 0 0 0 0 0 -2.1835 1.4005 -0.4886 N 0 0 0 0 0 0 -2.9962 2.3650 -0.9988 N 0 0 0 0 0 0 -2.3725 3.5472 -1.2388 N 0 0 0 0 0 0 -4.3801 2.1544 -1.2602 C 0 0 0 0 0 0 -5.1751 3.1901 -1.8060 C 0 0 0 0 0 0 -6.5445 2.9826 -2.0652 C 0 0 0 0 0 0 -7.1346 1.7366 -1.7813 C 0 0 0 0 0 0 -6.3548 0.6984 -1.2379 C 0 0 0 0 0 0 -4.9852 0.9061 -0.9788 C 0 0 0 0 0 0 0.2336 1.3364 0.1110 C 0 0 0 0 0 0 1.3247 1.8995 0.1845 O 0 0 0 0 0 0 0.0529 0.0710 0.4986 N 0 0 0 0 0 0 1.1055 -0.6524 1.0946 N 0 0 0 0 0 0 1.2973 -1.9889 1.0634 C 0 0 0 0 0 0 2.4961 -2.6825 1.9781 S 0 0 0 0 0 0 0.4384 -2.5972 0.2010 N 0 0 0 0 0 0 0.2561 -3.9824 -0.0518 C 0 0 0 0 0 0 0.1438 -4.4065 -1.3910 C 0 0 0 0 0 0 -0.0904 -5.7622 -1.6932 C 0 0 0 0 0 0 -0.2336 -6.7148 -0.6543 C 0 0 0 0 0 0 -0.1436 -6.2793 0.6821 C 0 0 0 0 0 0 0.0915 -4.9253 0.9867 C 0 0 0 0 0 0 -0.4657 -8.0570 -0.8582 O 0 0 0 0 0 0 -0.5019 -8.5358 -2.1945 C 0 0 0 0 0 0 0.7326 4.0792 -1.6182 H 0 0 0 0 0 0 -0.4878 5.3221 -1.3723 H 0 0 0 0 0 0 0.3408 4.6164 0.0097 H 0 0 0 0 0 0 -4.7364 4.1521 -2.0292 H 0 0 0 0 0 0 -7.1413 3.7812 -2.4821 H 0 0 0 0 0 0 -8.1853 1.5779 -1.9798 H 0 0 0 0 0 0 -6.8070 -0.2583 -1.0188 H 0 0 0 0 0 0 -4.4017 0.0994 -0.5610 H 0 0 0 0 0 0 -0.8519 -0.3721 0.5648 H 0 0 0 0 0 0 1.7380 -0.0351 1.5917 H 0 0 0 0 0 0 -0.0331 -1.9797 -0.4389 H 0 0 0 0 0 0 0.2496 -3.6982 -2.1993 H 0 0 0 0 0 0 -0.1571 -6.0461 -2.7319 H 0 0 0 0 0 0 -0.2561 -6.9943 1.4838 H 0 0 0 0 0 0 0.1467 -4.6208 2.0217 H 0 0 0 0 0 0 0.4401 -8.3474 -2.7115 H 0 0 0 0 0 0 -0.6626 -9.6138 -2.1857 H 0 0 0 0 0 0 -1.3206 -8.0853 -2.7569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03136276 > 4.29348 > 5.47944e-05 > 1 > ZINC03136276-3161 $$$$ ZINC03136391 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2458 6.8216 -1.4138 C 0 0 0 0 0 0 4.6230 5.6870 -0.6709 C 0 0 0 0 0 0 3.6374 4.8741 -0.0776 C 0 0 0 0 0 0 2.2676 5.1814 -0.2305 C 0 0 0 0 0 0 1.8971 6.3337 -0.9647 C 0 0 0 0 0 0 2.8837 7.1470 -1.5572 C 0 0 0 0 0 0 1.2347 4.3082 0.4210 C 0 0 0 0 0 0 1.4582 3.7646 1.5034 O 0 0 0 0 0 0 0.0942 4.1589 -0.2758 N 0 0 0 0 0 0 -0.9646 3.3108 0.0662 C 0 0 0 0 0 0 -2.2265 3.8083 0.0621 C 0 0 0 0 0 0 -3.5132 3.1194 0.2849 C 0 0 0 0 0 0 -3.7975 1.8482 -0.2666 C 0 0 0 0 0 0 -5.0289 1.2155 -0.0077 C 0 0 0 0 0 0 -5.9902 1.8486 0.8013 C 0 0 0 0 0 0 -5.7191 3.1161 1.3487 C 0 0 0 0 0 0 -4.4869 3.7480 1.0899 C 0 0 0 0 0 0 -7.4965 1.0738 1.1208 Cl 0 0 0 0 0 0 -0.6423 1.9203 0.3841 C 0 0 0 0 0 0 0.0968 1.2079 -0.2902 O 0 0 0 0 0 0 -1.1919 1.5087 1.5325 N 0 0 0 0 0 0 -0.9506 0.2057 2.1396 C 0 0 1 0 0 0 -1.0051 -0.5678 1.3696 H 0 0 0 0 0 0 0.4399 0.1274 2.8044 C 0 0 0 0 0 0 0.4733 -1.0887 3.7403 C 0 0 0 0 0 0 -1.2437 -1.4064 4.2427 S 0 0 0 0 0 0 -1.4174 -1.0415 5.6533 O 0 0 0 0 0 0 -1.6429 -2.7213 3.7282 O 0 0 0 0 0 0 -1.9997 -0.1199 3.2088 C 0 0 0 0 0 0 5.0026 7.4464 -1.8663 H 0 0 0 0 0 0 5.6685 5.4406 -0.5523 H 0 0 0 0 0 0 3.9328 4.0066 0.4971 H 0 0 0 0 0 0 0.8595 6.6146 -1.0696 H 0 0 0 0 0 0 2.5975 8.0260 -2.1170 H 0 0 0 0 0 0 0.0202 4.6616 -1.1438 H 0 0 0 0 0 0 -2.3386 4.8581 -0.1693 H 0 0 0 0 0 0 -3.0778 1.3492 -0.9001 H 0 0 0 0 0 0 -5.2396 0.2447 -0.4326 H 0 0 0 0 0 0 -6.4590 3.6018 1.9682 H 0 0 0 0 0 0 -4.2923 4.7198 1.5211 H 0 0 0 0 0 0 -1.7610 2.1804 2.0228 H 0 0 0 0 0 0 1.2410 0.0857 2.0649 H 0 0 0 0 0 0 0.6067 1.0293 3.3956 H 0 0 0 0 0 0 1.0816 -0.9345 4.6301 H 0 0 0 0 0 0 0.8219 -1.9838 3.2270 H 0 0 0 0 0 0 -2.2080 0.7180 3.8714 H 0 0 0 0 0 0 -2.9366 -0.5037 2.8069 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03136391 > 22_S_21_29_24_23 > -50.4179 > 5.90057e-05 > 1 > 22_S_21_29_24_23 > 22_S_21_29_24_23 > ZINC03136391-3162 $$$$ ZINC03157759 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.1297 18.2051 -0.3114 C 0 0 0 0 0 0 -3.0394 17.3520 0.3676 O 0 0 0 0 0 0 -2.6699 16.0413 0.5747 C 0 0 0 0 0 0 -3.5897 15.2184 1.2516 C 0 0 0 0 0 0 -3.2948 13.8658 1.5064 C 0 0 0 0 0 0 -2.0730 13.3040 1.0900 C 0 0 0 0 0 0 -1.1437 14.1276 0.4085 C 0 0 0 0 0 0 -1.4391 15.4815 0.1537 C 0 0 0 0 0 0 -1.8669 11.9730 1.3803 O 0 0 0 0 0 0 -0.6439 11.3766 0.9683 C 0 0 0 0 0 0 -0.6592 9.9041 1.4042 C 0 0 0 0 0 0 0.5934 9.1349 0.9823 C 0 0 0 0 0 0 1.5672 9.7122 0.5020 O 0 0 0 0 0 0 0.5801 7.8119 1.1744 N 0 0 0 0 0 0 1.7453 7.0660 0.9068 N 0 0 0 0 0 0 1.8290 5.7467 0.6287 C 0 0 0 0 0 0 3.3082 4.9949 0.5770 S 0 0 0 0 0 0 0.6026 5.2104 0.3841 N 0 0 0 0 0 0 0.2436 3.8547 0.1524 C 0 0 0 0 0 0 0.7119 2.7968 0.9631 C 0 0 0 0 0 0 0.2834 1.4790 0.7198 C 0 0 0 0 0 0 -0.6276 1.2092 -0.3194 C 0 0 0 0 0 0 -1.1247 2.2633 -1.1250 C 0 0 0 0 0 0 -0.6863 3.5787 -0.8718 C 0 0 0 0 0 0 -2.0257 2.0951 -2.1539 O 0 0 0 0 0 0 -2.4423 0.7746 -2.4698 C 0 0 0 0 0 0 -2.5646 19.2009 -0.3949 H 0 0 0 0 0 0 -1.1899 18.3008 0.2342 H 0 0 0 0 0 0 -1.9272 17.8483 -1.3221 H 0 0 0 0 0 0 -4.5323 15.6314 1.5789 H 0 0 0 0 0 0 -4.0142 13.2518 2.0274 H 0 0 0 0 0 0 -0.1931 13.7463 0.0688 H 0 0 0 0 0 0 -0.7009 16.0700 -0.3684 H 0 0 0 0 0 0 0.2003 11.8938 1.4283 H 0 0 0 0 0 0 -0.5391 11.4444 -0.1163 H 0 0 0 0 0 0 -1.5341 9.4129 0.9779 H 0 0 0 0 0 0 -0.7563 9.8473 2.4885 H 0 0 0 0 0 0 -0.1207 7.2870 1.6765 H 0 0 0 0 0 0 2.5724 7.6487 0.9852 H 0 0 0 0 0 0 -0.1217 5.8812 0.1898 H 0 0 0 0 0 0 1.4032 2.9855 1.7720 H 0 0 0 0 0 0 0.6554 0.6725 1.3345 H 0 0 0 0 0 0 -0.9320 0.1854 -0.4744 H 0 0 0 0 0 0 -1.0675 4.3781 -1.4897 H 0 0 0 0 0 0 -1.5967 0.1468 -2.7545 H 0 0 0 0 0 0 -2.9712 0.3131 -1.6349 H 0 0 0 0 0 0 -3.1280 0.8065 -3.3164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03157759 > -9.93934 > 7.70153e-05 > 1 > ZINC03157759-3163 $$$$ ZINC03167606 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.4656 2.1355 -0.2494 C 0 0 0 0 0 0 -0.1913 1.3320 -0.0371 C 0 0 0 0 0 0 -0.2188 0.0004 0.1730 C 0 0 0 0 0 0 0.9954 -0.7490 0.3726 C 0 0 0 0 0 0 2.1680 -0.0984 0.3473 C 0 0 0 0 0 0 2.2625 1.3017 0.1310 N 0 0 0 0 0 0 1.0729 2.0685 -0.0705 C 0 0 0 0 0 0 1.1471 3.3465 -0.2672 N 0 0 0 0 0 0 2.3675 4.0069 -0.2976 C 0 0 0 0 0 0 3.5437 3.3455 -0.1170 C 0 0 0 0 0 0 3.5075 1.8836 0.1267 C 0 0 0 0 0 0 4.5192 1.1993 0.3221 O 0 0 0 0 0 0 4.8371 4.0996 -0.1694 C 0 0 0 0 0 0 6.0101 3.6264 -0.0238 N 0 0 0 0 0 0 7.1316 4.4589 -0.1134 C 0 0 0 0 0 0 8.2002 4.2135 0.7736 C 0 0 0 0 0 0 9.3673 5.0008 0.7309 C 0 0 0 0 0 0 9.4812 6.0401 -0.2117 C 0 0 0 0 0 0 8.4306 6.2842 -1.1153 C 0 0 0 0 0 0 7.2639 5.4959 -1.0718 C 0 0 0 0 0 0 8.5728 7.5492 -2.2796 Cl 0 0 0 0 0 0 2.2128 5.3695 -0.5472 N 0 0 0 0 0 0 1.0162 6.1934 -0.5093 C 0 0 0 0 0 0 1.2536 7.3600 0.4531 C 0 0 0 0 0 0 2.4460 8.0228 0.0630 O 0 0 0 0 0 0 -2.3504 1.5000 -0.2134 H 0 0 0 0 0 0 -1.5666 2.8999 0.5220 H 0 0 0 0 0 0 -1.4454 2.6313 -1.2208 H 0 0 0 0 0 0 -1.1646 -0.5213 0.1930 H 0 0 0 0 0 0 0.9630 -1.8171 0.5388 H 0 0 0 0 0 0 3.1001 -0.6286 0.4914 H 0 0 0 0 0 0 4.7073 5.1699 -0.3470 H 0 0 0 0 0 0 8.1222 3.4120 1.4950 H 0 0 0 0 0 0 10.1755 4.8030 1.4195 H 0 0 0 0 0 0 10.3755 6.6447 -0.2486 H 0 0 0 0 0 0 6.4826 5.6925 -1.7905 H 0 0 0 0 0 0 3.0206 5.9846 -0.5319 H 0 0 0 0 0 0 0.8150 6.5644 -1.5149 H 0 0 0 0 0 0 0.1379 5.6276 -0.1977 H 0 0 0 0 0 0 0.4121 8.0538 0.4266 H 0 0 0 0 0 0 1.3503 6.9995 1.4786 H 0 0 0 0 0 0 2.5721 8.7769 0.6212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03167606 > 59.6479 > 9.362e-05 > 1 > ZINC03167606-3164 $$$$ ZINC03173559 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.5468 5.3164 8.2318 C 0 0 0 0 0 0 -9.8229 5.4646 6.8503 C 0 0 0 0 0 0 -8.8607 5.0973 5.8834 C 0 0 0 0 0 0 -7.6357 4.5859 6.3410 C 0 0 0 0 0 0 -7.3547 4.4364 7.6988 C 0 0 0 0 0 0 -8.3061 4.7993 8.6697 C 0 0 0 0 0 0 -6.1275 3.9311 7.9139 N 0 0 0 0 0 0 -5.8146 3.7848 8.8610 H 0 0 0 0 0 0 -5.3161 3.6304 6.8351 C 0 0 0 0 0 0 -4.1307 3.1461 6.9635 N 0 0 0 0 0 0 -3.5714 2.9587 5.7462 N 0 0 0 0 0 0 -2.3436 2.4636 5.5356 C 0 0 0 0 0 0 -1.5514 2.1776 6.4325 O 0 0 0 0 0 0 -1.9449 2.3439 4.0915 C 0 0 0 0 0 0 -0.6005 2.5702 3.7174 C 0 0 0 0 0 0 -0.2024 2.4467 2.3708 C 0 0 0 0 0 0 -1.1481 2.0774 1.3958 C 0 0 0 0 0 0 -2.4893 1.8421 1.7549 C 0 0 0 0 0 0 -2.8865 1.9692 3.1018 C 0 0 0 0 0 0 -0.6426 1.9005 -0.3158 S 0 0 0 0 0 0 0.5416 2.7408 -0.5455 O 0 0 0 0 0 0 -1.8341 2.0152 -1.1697 O 0 0 0 0 0 0 -0.1205 0.2567 -0.3982 N 0 0 0 0 0 0 1.1507 -0.1597 0.1996 C 0 0 0 0 0 0 0.8619 -1.5232 0.8317 C 0 0 0 0 0 0 -0.2795 -2.0786 -0.0160 C 0 0 0 0 0 0 -1.0949 -0.8358 -0.3772 C 0 0 0 0 0 0 -6.2973 4.0662 5.3554 S 0 0 0 0 0 0 -10.2932 5.6023 8.9594 H 0 0 0 0 0 0 -10.7765 5.8621 6.5329 H 0 0 0 0 0 0 -9.0578 5.2056 4.8270 H 0 0 0 0 0 0 -8.1025 4.6896 9.7250 H 0 0 0 0 0 0 -4.1434 3.2290 4.9600 H 0 0 0 0 0 0 0.1269 2.8439 4.4699 H 0 0 0 0 0 0 0.8217 2.6311 2.0798 H 0 0 0 0 0 0 -3.2019 1.5599 0.9930 H 0 0 0 0 0 0 -3.9141 1.7647 3.3667 H 0 0 0 0 0 0 1.8997 -0.2347 -0.5899 H 0 0 0 0 0 0 1.5076 0.5663 0.9306 H 0 0 0 0 0 0 0.5268 -1.3887 1.8613 H 0 0 0 0 0 0 1.7363 -2.1748 0.8460 H 0 0 0 0 0 0 -0.8681 -2.8344 0.5050 H 0 0 0 0 0 0 0.1211 -2.5319 -0.9240 H 0 0 0 0 0 0 -1.8492 -0.6365 0.3843 H 0 0 0 0 0 0 -1.5991 -0.9212 -1.3409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03173559 > 12.9726 > 0.000117201 > 1 > ZINC03173559-3165 $$$$ ZINC03174198 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4351 -0.7634 -0.1313 C 0 0 0 0 0 0 0.6466 0.5247 0.0614 C 0 0 0 0 0 0 1.2430 1.5494 0.3794 O 0 0 0 0 0 0 -0.6813 0.4298 -0.1250 N 0 0 0 0 0 0 -1.6832 1.4346 -0.0254 C 0 0 0 0 0 0 -1.4136 2.8238 -0.0370 C 0 0 0 0 0 0 -2.4646 3.7578 0.0500 C 0 0 0 0 0 0 -3.8090 3.3247 0.1436 C 0 0 0 0 0 0 -4.0734 1.9367 0.1435 C 0 0 0 0 0 0 -3.0231 1.0029 0.0568 C 0 0 0 0 0 0 -4.9510 4.2827 0.2383 C 0 0 0 0 0 0 -6.1237 3.9103 0.3072 O 0 0 0 0 0 0 -4.6119 5.7769 0.2458 C 0 0 0 0 0 0 -6.0761 6.8574 0.3790 S 0 0 0 0 0 0 -5.2690 8.4293 0.3968 C 0 0 0 0 0 0 -3.9521 8.5291 0.2029 N 0 0 0 0 0 0 -3.6577 9.8602 0.2904 N 0 0 0 0 0 0 -4.8157 10.4747 0.5444 C 0 0 0 0 0 0 -5.8788 9.6317 0.5931 N 0 0 0 0 0 0 -7.2778 10.0530 0.8066 C 0 0 0 0 0 0 -8.1454 9.1664 1.6684 C 0 0 0 0 0 0 -8.3817 9.2425 0.1676 C 0 0 0 0 0 0 -4.8637 11.9242 0.7146 C 0 0 0 0 0 0 -4.4235 12.7597 -0.3349 C 0 0 0 0 0 0 -4.4533 14.1609 -0.1897 C 0 0 0 0 0 0 -4.9192 14.7332 1.0098 C 0 0 0 0 0 0 -5.3506 13.9036 2.0634 C 0 0 0 0 0 0 -5.3209 12.5028 1.9201 C 0 0 0 0 0 0 -5.7407 11.7217 2.9442 F 0 0 0 0 0 0 1.2940 -1.1533 -1.1393 H 0 0 0 0 0 0 2.5002 -0.5806 0.0150 H 0 0 0 0 0 0 1.1190 -1.5178 0.5889 H 0 0 0 0 0 0 -1.0190 -0.4972 -0.3250 H 0 0 0 0 0 0 -0.4054 3.2018 -0.1187 H 0 0 0 0 0 0 -2.2071 4.8067 0.0405 H 0 0 0 0 0 0 -5.0922 1.5797 0.2114 H 0 0 0 0 0 0 -3.2620 -0.0506 0.0608 H 0 0 0 0 0 0 -3.9462 5.9814 1.0843 H 0 0 0 0 0 0 -4.0767 6.0192 -0.6722 H 0 0 0 0 0 0 -7.4038 11.1317 0.8516 H 0 0 0 0 0 0 -7.7238 8.2553 2.0844 H 0 0 0 0 0 0 -8.8716 9.6604 2.3110 H 0 0 0 0 0 0 -9.2658 9.7848 -0.1620 H 0 0 0 0 0 0 -8.1297 8.3864 -0.4507 H 0 0 0 0 0 0 -4.0568 12.3188 -1.2512 H 0 0 0 0 0 0 -4.1137 14.7952 -0.9966 H 0 0 0 0 0 0 -4.9402 15.8075 1.1248 H 0 0 0 0 0 0 -5.7032 14.3382 2.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03174198 > 39.7441 > 0.000127096 > 1 > ZINC03174198-3166 $$$$ ZINC03176507 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6861 2.9929 -0.1642 C 0 0 0 0 0 0 -4.2209 2.6130 -0.1103 C 0 0 0 0 0 0 -3.8257 1.2780 -0.3246 C 0 0 0 0 0 0 -2.4632 0.9266 -0.2718 C 0 0 0 0 0 0 -1.4779 1.9030 -0.0106 C 0 0 0 0 0 0 -1.8823 3.2410 0.2163 C 0 0 0 0 0 0 -3.2452 3.5916 0.1636 C 0 0 0 0 0 0 -0.1265 1.4627 0.0418 N 0 0 0 0 0 0 1.0108 2.1764 -0.0121 C 0 0 0 0 0 0 1.0691 3.3987 -0.1362 O 0 0 0 0 0 0 2.2976 1.3587 0.0748 C 0 0 0 0 0 0 3.5700 2.2224 -0.0476 C 0 0 0 0 0 0 4.8549 1.4002 -0.0002 C 0 0 0 0 0 0 4.8101 0.1796 0.1405 O 0 0 0 0 0 0 5.9971 2.0913 -0.1201 N 0 0 0 0 0 0 7.2303 1.5254 -0.1011 N 0 0 0 0 0 0 8.2441 2.3071 -0.2257 C 0 0 0 0 0 0 9.6721 1.9974 -0.2430 C 0 0 0 0 0 0 10.5913 2.9726 -0.3852 C 0 0 0 0 0 0 11.9444 2.7483 -0.4090 O 0 0 0 0 0 0 12.4116 1.4597 -0.2811 C 0 0 0 0 0 0 13.8050 1.2503 -0.3073 C 0 0 0 0 0 0 14.3317 -0.0495 -0.1803 C 0 0 0 0 0 0 13.4664 -1.1478 -0.0263 C 0 0 0 0 0 0 12.0745 -0.9486 0.0011 C 0 0 0 0 0 0 11.5392 0.3531 -0.1258 C 0 0 0 0 0 0 10.0703 0.5691 -0.0976 C 0 0 0 0 0 0 9.2991 -0.3813 0.0358 O 0 0 0 0 0 0 13.9750 -2.3955 0.0955 F 0 0 0 0 0 0 -6.1332 2.9087 0.8266 H 0 0 0 0 0 0 -5.8091 4.0195 -0.5108 H 0 0 0 0 0 0 -6.2336 2.3411 -0.8455 H 0 0 0 0 0 0 -4.5652 0.5175 -0.5297 H 0 0 0 0 0 0 -2.1842 -0.1031 -0.4402 H 0 0 0 0 0 0 -1.1672 4.0176 0.4409 H 0 0 0 0 0 0 -3.5349 4.6176 0.3380 H 0 0 0 0 0 0 0.0004 0.4645 0.0866 H 0 0 0 0 0 0 2.3059 0.8216 1.0244 H 0 0 0 0 0 0 2.2852 0.6068 -0.7157 H 0 0 0 0 0 0 3.5499 2.7780 -0.9862 H 0 0 0 0 0 0 3.5964 2.9567 0.7585 H 0 0 0 0 0 0 5.9594 3.0925 -0.2324 H 0 0 0 0 0 0 8.0751 3.3791 -0.3398 H 0 0 0 0 0 0 10.3638 4.0233 -0.4945 H 0 0 0 0 0 0 14.4719 2.0916 -0.4255 H 0 0 0 0 0 0 15.3995 -0.2092 -0.2005 H 0 0 0 0 0 0 11.4204 -1.8010 0.1200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03176507 > -16.0484 > 9.03729e-05 > 1 > ZINC03176507-3167 $$$$ ZINC03177504 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.1078 4.9605 -0.6387 C 0 0 0 0 0 0 -3.3375 4.6644 -0.8984 S 0 0 0 0 0 0 -2.9443 3.0478 -0.2953 C 0 0 0 0 0 0 -3.9544 2.1409 0.0866 C 0 0 0 0 0 0 -3.6068 0.8579 0.5495 C 0 0 0 0 0 0 -2.2535 0.4791 0.6354 C 0 0 0 0 0 0 -1.2324 1.3811 0.2675 C 0 0 0 0 0 0 -1.5904 2.6667 -0.2089 C 0 0 0 0 0 0 0.1096 0.9182 0.3636 N 0 0 0 0 0 0 1.2522 1.6242 0.4156 C 0 0 0 0 0 0 1.3123 2.8524 0.4140 O 0 0 0 0 0 0 2.4709 0.7754 0.5070 C 0 0 1 0 0 0 2.3592 -0.2373 0.1222 H 0 0 0 0 0 0 3.8669 1.4854 0.2909 C 0 0 1 0 0 0 3.8594 2.5583 0.1036 H 0 0 0 0 0 0 3.4223 1.0025 1.6152 C 0 0 0 0 0 0 3.6945 0.8651 2.9221 C 0 0 0 0 0 0 4.9138 0.7233 -0.4419 C 0 0 0 0 0 0 4.8072 -0.4815 -0.6644 O 0 0 0 0 0 0 5.9705 1.4726 -0.8006 N 0 0 0 0 0 0 7.1446 1.0941 -1.5097 C 0 0 0 0 0 0 8.2645 1.9464 -1.4042 C 0 0 0 0 0 0 9.4562 1.6491 -2.0924 C 0 0 0 0 0 0 9.5386 0.4999 -2.9009 C 0 0 0 0 0 0 8.4229 -0.3538 -3.0244 C 0 0 0 0 0 0 7.2310 -0.0543 -2.3352 C 0 0 0 0 0 0 8.4776 -1.7996 -4.0435 S 0 0 0 0 0 0 10.1923 -2.0681 -4.5696 C 0 0 0 0 0 0 -5.7057 4.2687 -1.2321 H 0 0 0 0 0 0 -5.3659 4.8427 0.4138 H 0 0 0 0 0 0 -5.3622 5.9761 -0.9420 H 0 0 0 0 0 0 -4.9971 2.4088 0.0240 H 0 0 0 0 0 0 -4.3811 0.1621 0.8376 H 0 0 0 0 0 0 -2.0092 -0.5108 0.9930 H 0 0 0 0 0 0 -0.8417 3.3783 -0.5227 H 0 0 0 0 0 0 0.2234 -0.0790 0.4486 H 0 0 0 0 0 0 2.9905 0.3934 3.5918 H 0 0 0 0 0 0 4.6247 1.2226 3.3386 H 0 0 0 0 0 0 5.9410 2.4274 -0.4811 H 0 0 0 0 0 0 8.2230 2.8341 -0.7895 H 0 0 0 0 0 0 10.3095 2.3052 -2.0017 H 0 0 0 0 0 0 10.4591 0.2935 -3.4232 H 0 0 0 0 0 0 6.3902 -0.7194 -2.4623 H 0 0 0 0 0 0 10.5353 -1.2477 -5.2000 H 0 0 0 0 0 0 10.8501 -2.1522 -3.7044 H 0 0 0 0 0 0 10.2634 -2.9914 -5.1447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03177504 > 12_S_10_16_14_13 > 14_S_18_16_12_15 > 20.7787 > 9.59479e-05 > 1 > 12_S_10_16_14_13 > 14_S_18_16_12_15 > 12_S_10_16_14_13 > 14_S_18_16_12_15 > ZINC03177504-3168 $$$$ ZINC03185981 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.3275 2.4945 0.8790 C 0 0 0 0 0 0 2.2588 1.4755 0.4923 C 0 0 0 0 0 0 0.9745 1.9187 0.0770 C 0 0 0 0 0 0 -0.0082 0.9647 -0.2832 C 0 0 0 0 0 0 0.2762 -0.4107 -0.2250 C 0 0 0 0 0 0 1.5473 -0.8478 0.1831 C 0 0 0 0 0 0 2.5390 0.0850 0.5368 C 0 0 0 0 0 0 4.0889 -0.5184 1.0089 Cl 0 0 0 0 0 0 0.7371 3.3204 0.0072 N 0 0 0 0 0 0 -0.4089 4.0104 -0.0984 C 0 0 0 0 0 0 -1.5499 3.5475 -0.1760 O 0 0 0 0 0 0 -0.1857 5.5419 -0.1049 C 0 0 0 0 0 0 0.9468 6.0218 0.0056 O 0 0 0 0 0 0 -1.2987 6.2688 -0.2354 N 0 0 0 0 0 0 -1.2640 7.6622 -0.2572 N 0 0 0 0 0 0 -2.4005 8.4592 -0.3166 C 0 0 0 0 0 0 -3.6599 7.9545 -0.3656 C 0 0 0 0 0 0 -4.8807 8.7540 -0.4292 C 0 0 0 0 0 0 -4.9632 9.9793 -0.4753 O 0 0 0 0 0 0 -5.9713 7.9806 -0.4358 N 0 0 0 0 0 0 -7.3301 8.4933 -0.5042 C 0 0 0 0 0 0 -8.3185 7.4151 -0.2095 C 0 0 0 0 0 0 -8.4159 6.4716 0.7763 C 0 0 0 0 0 0 -9.5867 5.7147 0.4932 C 0 0 0 0 0 0 -10.1145 6.2504 -0.6471 C 0 0 0 0 0 0 -9.3502 7.2861 -1.0891 O 0 0 0 0 0 0 -2.0549 9.9408 -0.3174 C 0 0 0 0 0 0 3.7497 2.9519 -0.0159 H 0 0 0 0 0 0 2.9098 3.2815 1.5070 H 0 0 0 0 0 0 4.1462 2.0566 1.4476 H 0 0 0 0 0 0 -0.9904 1.2612 -0.6188 H 0 0 0 0 0 0 -0.4807 -1.1303 -0.5013 H 0 0 0 0 0 0 1.7678 -1.9047 0.2209 H 0 0 0 0 0 0 1.5395 3.9306 0.0944 H 0 0 0 0 0 0 -2.1965 5.8143 -0.3250 H 0 0 0 0 0 0 -0.3377 8.0757 -0.2049 H 0 0 0 0 0 0 -3.7811 6.8832 -0.3579 H 0 0 0 0 0 0 -5.8683 6.9799 -0.4075 H 0 0 0 0 0 0 -7.4586 9.3093 0.2093 H 0 0 0 0 0 0 -7.5063 8.9117 -1.4965 H 0 0 0 0 0 0 -7.7309 6.3466 1.6025 H 0 0 0 0 0 0 -9.9932 4.8843 1.0526 H 0 0 0 0 0 0 -10.9842 6.0286 -1.2495 H 0 0 0 0 0 0 -0.9806 10.1210 -0.2663 H 0 0 0 0 0 0 -2.4254 10.4177 -1.2259 H 0 0 0 0 0 0 -2.5132 10.4395 0.5377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03185981 > -0.1483 > 0.000153674 > 1 > ZINC03185981-3169 $$$$ ZINC03186006 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.7539 1.9146 1.3416 C 0 0 0 0 0 0 -4.4230 1.3001 0.9298 C 0 0 0 0 0 0 -4.3176 -0.0291 0.6974 C 0 0 0 0 0 0 -3.0845 -0.6986 0.2962 C 0 0 0 0 0 0 -1.9946 -0.1593 0.1057 O 0 0 0 0 0 0 -3.2573 -2.0142 0.1471 N 0 0 0 0 0 0 -2.2035 -2.9351 -0.2452 C 0 0 0 0 0 0 -2.7022 -4.3431 -0.3296 C 0 0 0 0 0 0 -2.0996 -5.5285 -0.6474 C 0 0 0 0 0 0 -3.1039 -6.5316 -0.5510 C 0 0 0 0 0 0 -4.2487 -5.8854 -0.1808 C 0 0 0 0 0 0 -4.0223 -4.5506 -0.0414 O 0 0 0 0 0 0 -3.3644 2.1939 0.8122 N 0 0 0 0 0 0 -3.4571 3.5415 1.1426 N 0 0 0 0 0 0 -2.3857 4.3418 1.0867 C 0 0 0 0 0 0 -1.2736 3.9437 0.7455 O 0 0 0 0 0 0 -2.6394 5.7745 1.4616 C 0 0 0 0 0 0 -3.6987 6.4720 0.8372 C 0 0 0 0 0 0 -3.9471 7.8243 1.1422 C 0 0 0 0 0 0 -3.1391 8.5093 2.0771 C 0 0 0 0 0 0 -2.0808 7.8112 2.6993 C 0 0 0 0 0 0 -1.8249 6.4586 2.4009 C 0 0 0 0 0 0 -0.5316 5.6812 3.2469 Cl 0 0 0 0 0 0 -3.3959 9.9267 2.4000 N 0 3 0 0 0 0 -4.3317 10.4863 1.8379 O 0 0 0 0 0 0 -2.6653 10.4760 3.2178 O 0 5 0 0 0 0 -6.0081 2.7674 0.7112 H 0 0 0 0 0 0 -6.5678 1.1948 1.2477 H 0 0 0 0 0 0 -5.7192 2.2393 2.3821 H 0 0 0 0 0 0 -5.2069 -0.6302 0.8183 H 0 0 0 0 0 0 -4.1621 -2.4276 0.3107 H 0 0 0 0 0 0 -1.7971 -2.6293 -1.2106 H 0 0 0 0 0 0 -1.3856 -2.8761 0.4749 H 0 0 0 0 0 0 -1.0610 -5.6574 -0.9166 H 0 0 0 0 0 0 -3.0019 -7.5924 -0.7297 H 0 0 0 0 0 0 -5.2614 -6.2073 0.0168 H 0 0 0 0 0 0 -2.4339 1.8548 0.5534 H 0 0 0 0 0 0 -4.3633 3.8580 1.4492 H 0 0 0 0 0 0 -4.3167 5.9757 0.1017 H 0 0 0 0 0 0 -4.7586 8.3411 0.6485 H 0 0 0 0 0 0 -1.4534 8.3152 3.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03186006 > -2.10678 > 0.00012512 > 1 > ZINC03186006-3170 $$$$ ZINC03186069 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.1551 5.7611 -1.6811 C 0 0 0 0 0 0 3.7086 6.7959 -0.7107 C 0 0 0 0 0 0 4.9332 7.3397 -0.9041 C 0 0 0 0 0 0 5.5453 8.3374 -0.0277 C 0 0 0 0 0 0 5.0198 8.7980 0.9856 O 0 0 0 0 0 0 6.7638 8.6813 -0.4843 N 0 0 0 0 0 0 7.7038 9.6028 0.0431 C 0 0 0 0 0 0 8.9006 9.7238 -0.6961 C 0 0 0 0 0 0 9.9004 10.6127 -0.2574 C 0 0 0 0 0 0 9.6810 11.3602 0.9098 C 0 0 0 0 0 0 8.4636 11.1820 1.5878 C 0 0 0 0 0 0 7.5093 10.3298 1.1641 N 0 0 0 0 0 0 10.8739 12.4632 1.4901 Cl 0 0 0 0 0 0 2.8720 7.1186 0.3518 N 0 0 0 0 0 0 1.6146 6.5507 0.5376 N 0 0 0 0 0 0 0.8363 6.8856 1.5726 C 0 0 0 0 0 0 1.1808 7.7099 2.4181 O 0 0 0 0 0 0 -0.5268 6.1964 1.6753 C 0 0 0 0 0 0 -0.6957 5.2888 0.5859 O 0 0 0 0 0 0 -1.8702 4.5739 0.5121 C 0 0 0 0 0 0 -2.9289 4.6767 1.4472 C 0 0 0 0 0 0 -4.0975 3.9049 1.2928 C 0 0 0 0 0 0 -4.2327 3.0140 0.2004 C 0 0 0 0 0 0 -3.1773 2.9160 -0.7258 C 0 0 0 0 0 0 -2.0096 3.6867 -0.5720 C 0 0 0 0 0 0 -5.3377 2.2238 -0.0266 O 0 0 0 0 0 0 -6.4178 2.3022 0.8919 C 0 0 0 0 0 0 2.9577 4.8184 -1.1691 H 0 0 0 0 0 0 2.2292 6.1150 -2.1363 H 0 0 0 0 0 0 3.8568 5.5525 -2.4891 H 0 0 0 0 0 0 5.4874 7.0060 -1.7687 H 0 0 0 0 0 0 7.0505 8.2150 -1.3253 H 0 0 0 0 0 0 9.0691 9.1486 -1.5940 H 0 0 0 0 0 0 10.8227 10.7194 -0.8090 H 0 0 0 0 0 0 8.2487 11.7347 2.4905 H 0 0 0 0 0 0 3.1671 7.8057 1.0507 H 0 0 0 0 0 0 1.3150 5.8716 -0.1471 H 0 0 0 0 0 0 -0.5750 5.6682 2.6286 H 0 0 0 0 0 0 -1.3026 6.9632 1.6624 H 0 0 0 0 0 0 -2.8730 5.3411 2.2957 H 0 0 0 0 0 0 -4.8778 4.0162 2.0295 H 0 0 0 0 0 0 -3.2665 2.2406 -1.5638 H 0 0 0 0 0 0 -1.2127 3.5951 -1.2949 H 0 0 0 0 0 0 -7.2087 1.6221 0.5759 H 0 0 0 0 0 0 -6.1099 2.0057 1.8955 H 0 0 0 0 0 0 -6.8411 3.3071 0.9247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03186069 > -9.21782 > 0.000107265 > 1 > ZINC03186069-3171 $$$$ ZINC03189744 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.7590 5.4025 -2.4862 C 0 0 0 0 0 0 0.5195 5.3442 -3.8729 C 0 0 0 0 0 0 1.1491 4.3550 -4.6514 C 0 0 0 0 0 0 2.0074 3.4316 -4.0307 C 0 0 0 0 0 0 2.2642 3.4627 -2.6295 C 0 0 0 0 0 0 1.6245 4.4732 -1.8735 C 0 0 0 0 0 0 3.1536 2.3777 -2.3102 C 0 0 0 0 0 0 3.4340 1.7404 -3.4924 C 0 0 0 0 0 0 2.7446 2.3713 -4.5156 N 0 0 0 0 0 0 2.7864 2.0804 -5.4815 H 0 0 0 0 0 0 3.6572 2.0078 -0.9441 C 0 0 0 0 0 0 2.7223 1.0371 -0.1906 C 0 0 1 0 0 0 2.8094 0.0581 -0.6638 H 0 0 0 0 0 0 3.0923 0.8888 1.2605 C 0 0 0 0 0 0 3.1450 1.9065 2.1392 N 0 0 0 0 0 0 3.4781 1.3396 3.3671 N 0 0 0 0 0 0 3.5685 0.0407 3.0955 C 0 0 0 0 0 0 3.3549 -0.2924 1.8410 N 0 0 0 0 0 0 3.4222 -1.6855 1.5105 C 0 0 0 0 0 0 3.7800 -2.3195 2.8823 C 0 0 0 0 0 0 3.8529 -1.1571 3.9138 C 0 0 0 0 0 0 1.3183 1.4225 -0.3284 N 0 0 0 0 0 0 0.2662 0.8592 0.2768 C 0 0 0 0 0 0 0.3279 -0.2017 0.8946 O 0 0 0 0 0 0 -1.0199 1.6146 0.1093 C 0 0 0 0 0 0 -1.0450 2.9961 0.4143 C 0 0 0 0 0 0 -2.2323 3.7411 0.2829 C 0 0 0 0 0 0 -3.4112 3.1090 -0.1511 C 0 0 0 0 0 0 -3.3987 1.7343 -0.4530 C 0 0 0 0 0 0 -2.2137 0.9812 -0.3266 C 0 0 0 0 0 0 -2.2724 -0.6931 -0.7620 Cl 0 0 0 0 0 0 0.2801 6.1678 -1.8907 H 0 0 0 0 0 0 -0.1437 6.0607 -4.3380 H 0 0 0 0 0 0 0.9700 4.3084 -5.7147 H 0 0 0 0 0 0 1.8090 4.5389 -0.8112 H 0 0 0 0 0 0 4.0633 0.8818 -3.6871 H 0 0 0 0 0 0 3.7728 2.9195 -0.3558 H 0 0 0 0 0 0 4.6572 1.5770 -1.0036 H 0 0 0 0 0 0 2.4522 -2.0179 1.1370 H 0 0 0 0 0 0 4.1895 -1.8520 0.7542 H 0 0 0 0 0 0 4.7354 -2.8419 2.8261 H 0 0 0 0 0 0 3.0265 -3.0504 3.1777 H 0 0 0 0 0 0 4.8377 -1.0679 4.3725 H 0 0 0 0 0 0 3.1003 -1.2524 4.6968 H 0 0 0 0 0 0 1.1396 2.2572 -0.8638 H 0 0 0 0 0 0 -0.1500 3.4885 0.7686 H 0 0 0 0 0 0 -2.2392 4.7952 0.5223 H 0 0 0 0 0 0 -4.3252 3.6762 -0.2513 H 0 0 0 0 0 0 -4.3037 1.2503 -0.7900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC03189744 > 12_S_22_14_11_13 > 9.6901 > 8.55111e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC03189744-3172 $$$$ ZINC03189745 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -4.2900 -3.0206 4.7739 C 0 0 0 0 0 0 -3.3795 -3.0604 5.8473 C 0 0 0 0 0 0 -2.0638 -3.5101 5.6312 C 0 0 0 0 0 0 -1.6751 -3.9123 4.3420 C 0 0 0 0 0 0 -2.5726 -3.8805 3.2343 C 0 0 0 0 0 0 -3.8896 -3.4272 3.4841 C 0 0 0 0 0 0 -1.8625 -4.3435 2.0697 C 0 0 0 0 0 0 -0.5915 -4.6539 2.4840 C 0 0 0 0 0 0 -0.4827 -4.3878 3.8384 N 0 0 0 0 0 0 0.3594 -4.5405 4.3740 H 0 0 0 0 0 0 -2.3884 -4.4653 0.6672 C 0 0 0 0 0 0 -2.7754 -3.1118 0.0363 C 0 0 2 0 0 0 -3.6785 -2.7540 0.5318 H 0 0 0 0 0 0 -3.0678 -3.2220 -1.4355 C 0 0 0 0 0 0 -2.1871 -3.6554 -2.3560 N 0 0 0 0 0 0 -2.8356 -3.5607 -3.5851 N 0 0 0 0 0 0 -4.0279 -3.0622 -3.2701 C 0 0 0 0 0 0 -4.2305 -2.8439 -1.9889 N 0 0 0 0 0 0 -5.4957 -2.2876 -1.6088 C 0 0 0 0 0 0 -6.2145 -2.1701 -2.9803 C 0 0 0 0 0 0 -5.2148 -2.6734 -4.0610 C 0 0 0 0 0 0 -1.7540 -2.0955 0.2781 N 0 0 0 0 0 0 -1.7692 -0.8374 -0.1785 C 0 0 0 0 0 0 -2.7544 -0.3197 -0.7009 O 0 0 0 0 0 0 -0.4841 -0.0884 0.0173 C 0 0 0 0 0 0 0.7208 -0.6676 -0.4456 C 0 0 0 0 0 0 1.9466 0.0099 -0.3012 C 0 0 0 0 0 0 1.9787 1.2777 0.3071 C 0 0 0 0 0 0 0.7851 1.8643 0.7682 C 0 0 0 0 0 0 -0.4466 1.1931 0.6274 C 0 0 0 0 0 0 -1.8628 1.9641 1.2562 Cl 0 0 0 0 0 0 -5.3011 -2.6755 4.9413 H 0 0 0 0 0 0 -3.6916 -2.7467 6.8339 H 0 0 0 0 0 0 -1.3628 -3.5434 6.4510 H 0 0 0 0 0 0 -4.6018 -3.3927 2.6751 H 0 0 0 0 0 0 0.2464 -5.0439 1.9200 H 0 0 0 0 0 0 -3.2499 -5.1335 0.6432 H 0 0 0 0 0 0 -1.6334 -4.9446 0.0420 H 0 0 0 0 0 0 -5.3389 -1.3174 -1.1345 H 0 0 0 0 0 0 -6.0061 -2.9607 -0.9195 H 0 0 0 0 0 0 -6.5061 -1.1375 -3.1756 H 0 0 0 0 0 0 -7.1237 -2.7720 -2.9898 H 0 0 0 0 0 0 -4.9427 -1.8897 -4.7683 H 0 0 0 0 0 0 -5.5937 -3.5356 -4.6098 H 0 0 0 0 0 0 -0.9195 -2.4074 0.7461 H 0 0 0 0 0 0 0.7032 -1.6311 -0.9368 H 0 0 0 0 0 0 2.8597 -0.4387 -0.6664 H 0 0 0 0 0 0 2.9164 1.8030 0.4170 H 0 0 0 0 0 0 0.8106 2.8371 1.2371 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC03189745 > 12_R_22_14_11_13 > 10.5395 > 5.41507e-05 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC03189745-3173 $$$$ ZINC03189754 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.9423 1.9258 7.3185 C 0 0 0 0 0 0 5.3356 1.7200 7.3058 C 0 0 0 0 0 0 5.9284 1.0061 6.2474 C 0 0 0 0 0 0 5.1191 0.5118 5.2104 C 0 0 0 0 0 0 3.7085 0.7114 5.1927 C 0 0 0 0 0 0 3.1391 1.4235 6.2740 C 0 0 0 0 0 0 3.1840 0.1148 3.9933 C 0 0 0 0 0 0 4.2499 -0.4466 3.3365 C 0 0 0 0 0 0 5.4031 -0.2024 4.0650 N 0 0 0 0 0 0 6.3209 -0.5151 3.7830 H 0 0 0 0 0 0 1.7504 0.1276 3.5447 C 0 0 0 0 0 0 1.4114 1.3177 2.6194 C 0 0 1 0 0 0 1.8917 1.1106 1.6650 H 0 0 0 0 0 0 -0.0761 1.4818 2.4064 C 0 0 0 0 0 0 -0.9172 1.6489 3.4311 N 0 0 0 0 0 0 -2.1662 1.7400 2.8720 N 0 0 0 0 0 0 -1.9755 1.6538 1.5545 C 0 0 0 0 0 0 -0.6781 1.5041 1.1942 N 0 0 0 0 0 0 -0.0618 1.3576 -0.1255 C 0 0 0 0 0 0 -0.8812 1.9352 -1.2908 C 0 0 0 0 0 0 -2.1086 1.1002 -1.6973 C 0 0 0 0 0 0 -3.0056 0.6538 -0.5317 C 0 0 0 0 0 0 -3.1180 1.6988 0.5868 C 0 0 0 0 0 0 2.0155 2.5615 3.0991 N 0 0 0 0 0 0 1.8138 3.7962 2.6260 C 0 0 0 0 0 0 1.2364 4.0317 1.5665 O 0 0 0 0 0 0 2.4681 4.8947 3.4144 C 0 0 0 0 0 0 2.5782 4.8179 4.8234 C 0 0 0 0 0 0 3.1934 5.8583 5.5478 C 0 0 0 0 0 0 3.6910 6.9894 4.8739 C 0 0 0 0 0 0 3.5677 7.0832 3.4750 C 0 0 0 0 0 0 2.9546 6.0421 2.7494 C 0 0 0 0 0 0 4.4450 8.2611 5.7620 Cl 0 0 0 0 0 0 3.4871 2.4660 8.1376 H 0 0 0 0 0 0 5.9468 2.1053 8.1105 H 0 0 0 0 0 0 6.9953 0.8434 6.2362 H 0 0 0 0 0 0 2.0701 1.5776 6.3029 H 0 0 0 0 0 0 4.2820 -0.9937 2.4034 H 0 0 0 0 0 0 1.1100 0.1652 4.4272 H 0 0 0 0 0 0 1.4925 -0.8069 3.0454 H 0 0 0 0 0 0 0.1607 0.3035 -0.2928 H 0 0 0 0 0 0 0.8900 1.8886 -0.1129 H 0 0 0 0 0 0 -1.1782 2.9570 -1.0486 H 0 0 0 0 0 0 -0.2323 2.0296 -2.1625 H 0 0 0 0 0 0 -2.7008 1.6893 -2.3993 H 0 0 0 0 0 0 -1.7871 0.2175 -2.2516 H 0 0 0 0 0 0 -3.9993 0.4469 -0.9305 H 0 0 0 0 0 0 -2.6535 -0.2900 -0.1124 H 0 0 0 0 0 0 -3.2162 2.7083 0.1875 H 0 0 0 0 0 0 -4.0324 1.5100 1.1509 H 0 0 0 0 0 0 2.5808 2.4827 3.9290 H 0 0 0 0 0 0 2.1848 3.9690 5.3626 H 0 0 0 0 0 0 3.2797 5.7922 6.6225 H 0 0 0 0 0 0 3.9415 7.9555 2.9594 H 0 0 0 0 0 0 2.8577 6.1225 1.6755 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03189754 > 12_S_24_14_11_13 > -3.57157 > 8.37906e-05 > 1 > 12_S_24_14_11_13 > 12_S_24_14_11_13 > ZINC03189754-3174 $$$$ ZINC03192060 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 5.5160 -0.8266 -2.4734 C 0 0 0 0 0 0 5.3052 -0.5938 -3.8464 C 0 0 0 0 0 0 4.6542 -1.5655 -4.6295 C 0 0 0 0 0 0 4.2163 -2.7570 -4.0268 C 0 0 0 0 0 0 4.4090 -3.0165 -2.6391 C 0 0 0 0 0 0 5.0747 -2.0267 -1.8790 C 0 0 0 0 0 0 3.8251 -4.2955 -2.3346 C 0 0 0 0 0 0 3.3281 -4.7901 -3.5140 C 0 0 0 0 0 0 3.5603 -3.8657 -4.5199 N 0 0 0 0 0 0 3.2824 -4.0017 -5.4810 H 0 0 0 0 0 0 3.7577 -4.9453 -0.9819 C 0 0 0 0 0 0 2.4666 -4.6063 -0.2058 C 0 0 1 0 0 0 1.6489 -5.1580 -0.6714 H 0 0 0 0 0 0 2.5374 -5.0146 1.2411 C 0 0 0 0 0 0 3.4637 -4.5736 2.1114 N 0 0 0 0 0 0 3.1516 -5.1574 3.3369 N 0 0 0 0 0 0 2.0597 -5.8690 3.0730 C 0 0 0 0 0 0 1.6452 -5.8299 1.8252 N 0 0 0 0 0 0 0.4602 -6.5693 1.5033 C 0 0 0 0 0 0 0.1056 -7.2111 2.8723 C 0 0 0 0 0 0 1.1691 -6.7162 3.8942 C 0 0 0 0 0 0 2.1103 -3.1930 -0.3353 N 0 0 0 0 0 0 1.1241 -2.5487 0.2982 C 0 0 0 0 0 0 0.2419 -3.1194 0.9368 O 0 0 0 0 0 0 1.0797 -1.0653 0.0656 C 0 0 0 0 0 0 -0.1644 -0.3970 0.0329 C 0 0 0 0 0 0 -0.2232 0.9949 -0.1803 C 0 0 0 0 0 0 0.9633 1.7319 -0.3535 C 0 0 0 0 0 0 2.2088 1.0781 -0.3048 C 0 0 0 0 0 0 2.2687 -0.3132 -0.0894 C 0 0 0 0 0 0 0.8919 3.4345 -0.6187 Cl 0 0 0 0 0 0 6.0253 -0.0831 -1.8752 H 0 0 0 0 0 0 5.6477 0.3273 -4.2979 H 0 0 0 0 0 0 4.4940 -1.3921 -5.6827 H 0 0 0 0 0 0 5.2548 -2.1976 -0.8274 H 0 0 0 0 0 0 2.8192 -5.7232 -3.7172 H 0 0 0 0 0 0 4.6197 -4.6223 -0.3960 H 0 0 0 0 0 0 3.8592 -6.0277 -1.0661 H 0 0 0 0 0 0 0.6810 -7.3092 0.7336 H 0 0 0 0 0 0 -0.3116 -5.8833 1.1509 H 0 0 0 0 0 0 0.1209 -8.2991 2.8013 H 0 0 0 0 0 0 -0.8970 -6.9198 3.1874 H 0 0 0 0 0 0 1.7380 -7.5356 4.3338 H 0 0 0 0 0 0 0.7283 -6.1178 4.6918 H 0 0 0 0 0 0 2.7240 -2.6343 -0.9060 H 0 0 0 0 0 0 -1.0791 -0.9568 0.1708 H 0 0 0 0 0 0 -1.1782 1.4986 -0.2088 H 0 0 0 0 0 0 3.1189 1.6466 -0.4279 H 0 0 0 0 0 0 3.2357 -0.7910 -0.0353 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03192060 > 12_S_22_14_11_13 > 1.61234 > 5.44277e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC03192060-3175 $$$$ ZINC03192061 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.1795 3.2232 -4.7544 C 0 0 0 0 0 0 1.7703 2.3982 -5.8196 C 0 0 0 0 0 0 1.5533 1.0259 -5.5972 C 0 0 0 0 0 0 1.7468 0.4963 -4.3100 C 0 0 0 0 0 0 2.1571 1.3062 -3.2104 C 0 0 0 0 0 0 2.3709 2.6814 -3.4663 C 0 0 0 0 0 0 2.2506 0.4647 -2.0452 C 0 0 0 0 0 0 1.9235 -0.8046 -2.4517 C 0 0 0 0 0 0 1.6157 -0.7787 -3.8014 N 0 0 0 0 0 0 1.3489 -1.5958 -4.3315 H 0 0 0 0 0 0 2.6237 0.8766 -0.6489 C 0 0 0 0 0 0 1.6095 1.8434 -0.0034 C 0 0 2 0 0 0 1.7018 2.8093 -0.5010 H 0 0 0 0 0 0 1.8648 2.0549 1.4645 C 0 0 0 0 0 0 1.8706 1.0740 2.3854 N 0 0 0 0 0 0 2.1048 1.6954 3.6099 N 0 0 0 0 0 0 2.1944 2.9838 3.2926 C 0 0 0 0 0 0 2.0659 3.2630 2.0137 N 0 0 0 0 0 0 2.1378 4.6426 1.6317 C 0 0 0 0 0 0 2.3881 5.3367 2.9983 C 0 0 0 0 0 0 2.4034 4.2179 4.0792 C 0 0 0 0 0 0 0.2339 1.4063 -0.2330 N 0 0 0 0 0 0 -0.8734 1.9663 0.2658 C 0 0 0 0 0 0 -0.8902 3.0689 0.8096 O 0 0 0 0 0 0 -2.1416 1.2048 0.0108 C 0 0 0 0 0 0 -2.1629 -0.2094 0.0537 C 0 0 0 0 0 0 -3.3646 -0.9096 -0.1749 C 0 0 0 0 0 0 -4.5539 -0.2040 -0.4384 C 0 0 0 0 0 0 -4.5440 1.2032 -0.4658 C 0 0 0 0 0 0 -3.3434 1.9046 -0.2361 C 0 0 0 0 0 0 -6.0221 -1.0635 -0.7208 Cl 0 0 0 0 0 0 2.3485 4.2773 -4.9273 H 0 0 0 0 0 0 1.6251 2.8186 -6.8053 H 0 0 0 0 0 0 1.2413 0.3892 -6.4110 H 0 0 0 0 0 0 2.6892 3.3274 -2.6636 H 0 0 0 0 0 0 1.8852 -1.7266 -1.8853 H 0 0 0 0 0 0 3.6139 1.3337 -0.6408 H 0 0 0 0 0 0 2.7114 -0.0138 -0.0243 H 0 0 0 0 0 0 2.9552 4.7910 0.9258 H 0 0 0 0 0 0 1.1929 4.9437 1.1767 H 0 0 0 0 0 0 1.6058 6.0666 3.2096 H 0 0 0 0 0 0 3.3380 5.8720 2.9883 H 0 0 0 0 0 0 1.5959 4.3318 4.8028 H 0 0 0 0 0 0 3.3543 4.1635 4.6093 H 0 0 0 0 0 0 0.1234 0.5492 -0.7482 H 0 0 0 0 0 0 -1.2644 -0.7659 0.2789 H 0 0 0 0 0 0 -3.3789 -1.9891 -0.1400 H 0 0 0 0 0 0 -5.4587 1.7442 -0.6588 H 0 0 0 0 0 0 -3.3425 2.9858 -0.2497 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03192061 > 12_R_22_14_11_13 > 2.51604 > 0.000121272 > 1 > 12_R_22_14_11_13 > 12_R_22_14_11_13 > ZINC03192061-3176 $$$$ ZINC03192063 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.8575 4.1320 -3.1867 C 0 0 0 0 0 0 -0.1961 4.4313 -4.0714 C 0 0 0 0 0 0 -1.4670 3.8654 -3.8598 C 0 0 0 0 0 0 -1.6668 3.0092 -2.7628 C 0 0 0 0 0 0 -0.6215 2.6892 -1.8474 C 0 0 0 0 0 0 0.6449 3.2696 -2.0914 C 0 0 0 0 0 0 -1.1589 1.8041 -0.8451 C 0 0 0 0 0 0 -2.4761 1.5985 -1.1728 C 0 0 0 0 0 0 -2.7757 2.3233 -2.3138 N 0 0 0 0 0 0 -3.6837 2.3311 -2.7537 H 0 0 0 0 0 0 -0.4378 1.2088 0.3333 C 0 0 0 0 0 0 -0.7637 1.9239 1.6695 C 0 0 1 0 0 0 -1.8422 1.8798 1.8134 H 0 0 0 0 0 0 -0.1412 1.2645 2.8925 C 0 0 0 0 0 0 0.8177 1.8062 3.6524 N 0 0 0 0 0 0 1.0803 0.8993 4.6462 N 0 0 0 0 0 0 0.2581 -0.1216 4.4199 C 0 0 0 0 0 0 -0.5538 0.0533 3.3489 N 0 0 0 0 0 0 -1.5658 -0.8419 2.7831 C 0 0 0 0 0 0 -2.2676 -1.7353 3.8181 C 0 0 0 0 0 0 -1.4400 -2.9551 4.2591 C 0 0 0 0 0 0 0.0383 -2.6546 4.5544 C 0 0 0 0 0 0 0.2520 -1.3328 5.3043 C 0 0 0 0 0 0 -0.4745 3.3632 1.5968 N 0 0 0 0 0 0 0.7092 3.9616 1.3911 C 0 0 0 0 0 0 1.7395 3.3483 1.1207 O 0 0 0 0 0 0 0.7406 5.4319 1.5280 C 0 0 0 0 0 0 1.7897 6.2661 1.8143 C 0 0 0 0 0 0 1.4240 7.6455 1.8289 C 0 0 0 0 0 0 0.0992 7.8478 1.5388 C 0 0 0 0 0 0 -0.7264 6.3417 1.2340 S 0 0 0 0 0 0 1.8356 4.5655 -3.3436 H 0 0 0 0 0 0 -0.0265 5.0929 -4.9094 H 0 0 0 0 0 0 -2.2772 4.0898 -4.5359 H 0 0 0 0 0 0 1.4613 3.0511 -1.4178 H 0 0 0 0 0 0 -3.2270 0.9928 -0.6844 H 0 0 0 0 0 0 -0.6908 0.1534 0.4016 H 0 0 0 0 0 0 0.6391 1.2222 0.1622 H 0 0 0 0 0 0 -1.0971 -1.4551 2.0126 H 0 0 0 0 0 0 -2.3272 -0.2409 2.2885 H 0 0 0 0 0 0 -3.2072 -2.0975 3.3986 H 0 0 0 0 0 0 -2.5516 -1.1358 4.6846 H 0 0 0 0 0 0 -1.4906 -3.7297 3.4925 H 0 0 0 0 0 0 -1.9069 -3.3861 5.1459 H 0 0 0 0 0 0 0.6270 -2.6515 3.6356 H 0 0 0 0 0 0 0.4348 -3.4739 5.1552 H 0 0 0 0 0 0 1.2191 -1.3719 5.8077 H 0 0 0 0 0 0 -0.4899 -1.1986 6.0915 H 0 0 0 0 0 0 -1.2329 3.9812 1.8277 H 0 0 0 0 0 0 2.7950 5.9220 2.0116 H 0 0 0 0 0 0 2.1393 8.4265 2.0442 H 0 0 0 0 0 0 -0.4386 8.7830 1.4759 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC03192063 > 12_S_24_14_11_13 > 14.0735 > 0.000107186 > 1 > 12_S_24_14_11_13 > 12_S_24_14_11_13 > ZINC03192063-3177 $$$$ ZINC03192065 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 6.0524 1.9318 0.6805 C 0 0 0 0 0 0 7.1644 1.9441 1.5445 C 0 0 0 0 0 0 7.0038 2.3407 2.8850 C 0 0 0 0 0 0 5.7307 2.7189 3.3448 C 0 0 0 0 0 0 4.5855 2.7150 2.4953 C 0 0 0 0 0 0 4.7793 2.3136 1.1524 C 0 0 0 0 0 0 3.4510 3.1426 3.2719 C 0 0 0 0 0 0 3.9173 3.4042 4.5357 C 0 0 0 0 0 0 5.2766 3.1434 4.5759 N 0 0 0 0 0 0 5.8460 3.2662 5.4004 H 0 0 0 0 0 0 2.0256 3.2705 2.8123 C 0 0 0 0 0 0 1.3731 1.9177 2.4566 C 0 0 2 0 0 0 1.8404 1.5600 1.5420 H 0 0 0 0 0 0 -0.1203 2.0294 2.2480 C 0 0 0 0 0 0 -0.9382 2.4544 3.2166 N 0 0 0 0 0 0 -2.2048 2.3617 2.6982 N 0 0 0 0 0 0 -2.0505 1.8761 1.4652 C 0 0 0 0 0 0 -0.7591 1.6786 1.1071 N 0 0 0 0 0 0 -0.1794 1.1391 -0.1240 C 0 0 0 0 0 0 -1.0667 1.2702 -1.3731 C 0 0 0 0 0 0 -2.2551 0.2936 -1.4254 C 0 0 0 0 0 0 -3.0844 0.2116 -0.1339 C 0 0 0 0 0 0 -3.2231 1.5581 0.5894 C 0 0 0 0 0 0 1.6910 0.8987 3.4554 N 0 0 0 0 0 0 1.2227 -0.3543 3.5084 C 0 0 0 0 0 0 0.5541 -0.8558 2.6065 O 0 0 0 0 0 0 1.5363 -1.1337 4.7252 C 0 0 0 0 0 0 0.9712 -2.2901 5.1973 C 0 0 0 0 0 0 1.5645 -2.7535 6.4097 C 0 0 0 0 0 0 2.5848 -1.9477 6.8452 C 0 0 0 0 0 0 2.8400 -0.5998 5.7680 S 0 0 0 0 0 0 6.1771 1.6278 -0.3497 H 0 0 0 0 0 0 8.1383 1.6503 1.1776 H 0 0 0 0 0 0 7.8531 2.3527 3.5507 H 0 0 0 0 0 0 3.9384 2.3013 0.4772 H 0 0 0 0 0 0 3.3855 3.7538 5.4117 H 0 0 0 0 0 0 1.9617 3.9392 1.9534 H 0 0 0 0 0 0 1.4402 3.7514 3.5975 H 0 0 0 0 0 0 0.0916 0.0966 0.0500 H 0 0 0 0 0 0 0.7450 1.6783 -0.3270 H 0 0 0 0 0 0 -1.4165 2.2995 -1.4636 H 0 0 0 0 0 0 -0.4523 1.0994 -2.2581 H 0 0 0 0 0 0 -2.9040 0.5899 -2.2508 H 0 0 0 0 0 0 -1.8980 -0.7067 -1.6747 H 0 0 0 0 0 0 -4.0755 -0.1638 -0.3905 H 0 0 0 0 0 0 -2.6579 -0.5240 0.5509 H 0 0 0 0 0 0 -3.3915 2.3775 -0.1090 H 0 0 0 0 0 0 -4.1068 1.5207 1.2276 H 0 0 0 0 0 0 2.2450 1.2131 4.2350 H 0 0 0 0 0 0 0.1567 -2.8056 4.7088 H 0 0 0 0 0 0 1.2258 -3.6504 6.9086 H 0 0 0 0 0 0 3.2020 -2.0631 7.7248 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC03192065 > 12_R_24_14_11_13 > 4.13966 > 6.03913e-05 > 1 > 12_R_24_14_11_13 > 12_R_24_14_11_13 > ZINC03192065-3178 $$$$ ZINC03194156 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2237 -9.8227 1.6280 C 0 0 0 0 0 0 -1.1432 -9.2803 0.1959 C 0 0 0 0 0 0 -2.1695 -8.2816 -0.0586 N 0 0 0 0 0 0 -3.4045 -8.4642 -0.5880 C 0 0 0 0 0 0 -4.1527 -7.3709 -0.7197 N 0 0 0 0 0 0 -3.3290 -6.3821 -0.2206 C 0 0 0 0 0 0 -2.0787 -6.9180 0.2012 C 0 0 0 0 0 0 -1.0746 -6.0988 0.7506 C 0 0 0 0 0 0 -1.3120 -4.7146 0.8818 C 0 0 0 0 0 0 -2.5425 -4.1549 0.4526 C 0 0 0 0 0 0 -3.5434 -4.9973 -0.0826 C 0 0 0 0 0 0 -2.8229 -2.6863 0.5936 C 0 0 0 0 0 0 -3.9579 -2.2805 0.8336 O 0 0 0 0 0 0 -1.7726 -1.8892 0.3583 N 0 0 0 0 0 0 -1.8094 -0.5354 0.4292 N 0 0 0 0 0 0 -0.7317 0.0997 0.1366 C 0 0 0 0 0 0 -0.5434 1.5557 0.1471 C 0 0 0 0 0 0 -1.4790 2.4860 0.4636 C 0 0 0 0 0 0 -1.1644 3.8389 0.4294 N 0 0 0 0 0 0 0.0170 4.2460 0.0956 C 0 0 0 0 0 0 0.3797 5.6526 0.0477 C 0 0 0 0 0 0 1.6161 6.0561 -0.3024 C 0 0 0 0 0 0 2.6363 5.0962 -0.6465 C 0 0 0 0 0 0 2.3333 3.7884 -0.6119 C 0 0 0 0 0 0 1.0464 3.3121 -0.2496 N 0 0 0 0 0 0 0.8238 1.9569 -0.2390 C 0 0 0 0 0 0 1.7231 1.1568 -0.5340 O 0 0 0 0 0 0 -3.1096 2.1412 0.9299 Cl 0 0 0 0 0 0 -3.8958 -9.8136 -0.9979 C 0 0 0 0 0 0 -0.4444 -10.5636 1.8079 H 0 0 0 0 0 0 -1.0974 -9.0244 2.3603 H 0 0 0 0 0 0 -2.1853 -10.2999 1.8191 H 0 0 0 0 0 0 -1.2362 -10.0913 -0.5267 H 0 0 0 0 0 0 -0.1670 -8.8265 0.0207 H 0 0 0 0 0 0 -0.1443 -6.5349 1.0804 H 0 0 0 0 0 0 -0.5527 -4.0927 1.3360 H 0 0 0 0 0 0 -4.4927 -4.5789 -0.3849 H 0 0 0 0 0 0 -0.8986 -2.3127 0.0907 H 0 0 0 0 0 0 0.1451 -0.4822 -0.1515 H 0 0 0 0 0 0 -0.3465 6.4126 0.2957 H 0 0 0 0 0 0 1.8468 7.1116 -0.3261 H 0 0 0 0 0 0 3.6281 5.4237 -0.9278 H 0 0 0 0 0 0 3.0708 3.0382 -0.8636 H 0 0 0 0 0 0 -3.7997 -10.5189 -0.1729 H 0 0 0 0 0 0 -4.9465 -9.7620 -1.2849 H 0 0 0 0 0 0 -3.3233 -10.1786 -1.8502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03194156 > 27.2647 > 7.17248e-05 > 1 > ZINC03194156-3179 $$$$ ZINC03198298 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.2474 -1.3746 0.6677 C 0 0 0 0 0 0 -2.5647 -0.3224 -0.4027 C 0 0 0 0 0 0 -2.4416 1.0418 0.1157 N 0 0 0 0 0 0 -3.7136 1.5743 0.6084 C 0 0 0 0 0 0 -4.4550 2.3789 -0.4671 C 0 0 0 0 0 0 -1.2681 1.7387 0.1384 C 0 0 0 0 0 0 -0.0388 1.1166 -0.1951 C 0 0 0 0 0 0 1.1717 1.8345 -0.1718 C 0 0 0 0 0 0 1.1747 3.1935 0.1855 C 0 0 0 0 0 0 2.4005 3.9821 0.2240 C 0 0 0 0 0 0 2.3957 5.2853 0.5654 C 0 0 0 0 0 0 1.1022 5.9241 0.9086 C 0 0 0 0 0 0 0.9543 7.1602 1.2492 N 0 0 0 0 0 0 -0.2856 7.6223 1.5387 N 0 0 0 0 0 0 -0.5447 8.8870 1.8950 C 0 0 0 0 0 0 0.3391 9.7360 2.0080 O 0 0 0 0 0 0 -1.9543 9.2344 2.1835 C 0 0 0 0 0 0 -2.4843 10.3871 2.7040 C 0 0 0 0 0 0 -3.9054 10.3490 2.8283 C 0 0 0 0 0 0 -4.4461 9.1657 2.3960 C 0 0 0 0 0 0 -3.2156 8.0715 1.8226 S 0 0 0 0 0 0 -0.0726 5.1742 0.8755 O 0 0 0 0 0 0 -0.0309 3.8400 0.5213 C 0 0 0 0 0 0 -1.2365 3.1105 0.4963 C 0 0 0 0 0 0 3.6665 6.0477 0.5897 C 0 0 0 0 0 0 4.7498 5.5466 0.3068 O 0 0 0 0 0 0 3.6715 7.3340 0.9292 N 0 0 0 0 0 0 -2.3435 -2.3810 0.2600 H 0 0 0 0 0 0 -1.2329 -1.2686 1.0514 H 0 0 0 0 0 0 -2.9306 -1.2943 1.5133 H 0 0 0 0 0 0 -3.5771 -0.4856 -0.7759 H 0 0 0 0 0 0 -1.9237 -0.4567 -1.2746 H 0 0 0 0 0 0 -4.3510 0.7548 0.9448 H 0 0 0 0 0 0 -3.5510 2.1818 1.4991 H 0 0 0 0 0 0 -3.8670 3.2270 -0.8169 H 0 0 0 0 0 0 -4.6853 1.7578 -1.3329 H 0 0 0 0 0 0 -5.3971 2.7660 -0.0789 H 0 0 0 0 0 0 0.0073 0.0745 -0.4684 H 0 0 0 0 0 0 2.0954 1.3366 -0.4282 H 0 0 0 0 0 0 3.3254 3.4836 -0.0330 H 0 0 0 0 0 0 -1.0334 6.9471 1.4661 H 0 0 0 0 0 0 -1.8946 11.2453 2.9943 H 0 0 0 0 0 0 -4.4702 11.1817 3.2237 H 0 0 0 0 0 0 -5.4866 8.8721 2.3756 H 0 0 0 0 0 0 -2.1404 3.6383 0.7524 H 0 0 0 0 0 0 2.8113 7.8116 1.1737 H 0 0 0 0 0 0 4.5547 7.8177 0.9340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 24 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 23 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03198298 > 2.96997 > 9.18942e-05 > 1 > ZINC03198298-3180 $$$$ ZINC03199718 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8929 1.9570 -1.6772 C 0 0 0 0 0 0 0.1796 2.0504 -0.3229 C 0 0 0 0 0 0 -0.0207 3.4323 0.0844 N 0 0 0 0 0 0 -1.1041 4.2201 -0.1270 C 0 0 0 0 0 0 -1.0314 5.4578 0.3587 N 0 0 0 0 0 0 0.2219 5.4801 0.9354 C 0 0 0 0 0 0 0.8821 4.2278 0.7823 C 0 0 0 0 0 0 2.1782 4.0132 1.2873 C 0 0 0 0 0 0 2.8353 5.0621 1.9639 C 0 0 0 0 0 0 2.1917 6.3132 2.1436 C 0 0 0 0 0 0 0.8954 6.5125 1.6162 C 0 0 0 0 0 0 2.8741 7.4494 2.8485 C 0 0 0 0 0 0 2.6374 8.6197 2.5574 O 0 0 0 0 0 0 3.6715 7.1040 3.8623 N 0 0 0 0 0 0 4.1987 8.1065 4.7003 N 0 0 0 0 0 0 5.3098 8.0324 5.4643 C 0 0 0 0 0 0 5.6461 9.2219 6.5722 S 0 0 0 0 0 0 6.0494 6.9317 5.1610 N 0 0 0 0 0 0 7.2231 6.4391 5.7906 C 0 0 0 0 0 0 8.2833 5.9988 4.9705 C 0 0 0 0 0 0 9.4474 5.4528 5.5457 C 0 0 0 0 0 0 9.5519 5.3286 6.9443 C 0 0 0 0 0 0 8.4884 5.7457 7.7673 C 0 0 0 0 0 0 7.3238 6.2914 7.1933 C 0 0 0 0 0 0 -2.3070 3.7275 -0.8624 C 0 0 0 0 0 0 1.0436 0.9167 -1.9665 H 0 0 0 0 0 0 1.8719 2.4362 -1.6421 H 0 0 0 0 0 0 0.3145 2.4395 -2.4655 H 0 0 0 0 0 0 -0.7821 1.5381 -0.3605 H 0 0 0 0 0 0 0.7647 1.5436 0.4454 H 0 0 0 0 0 0 2.6606 3.0589 1.1413 H 0 0 0 0 0 0 3.8415 4.9004 2.3246 H 0 0 0 0 0 0 0.4077 7.4705 1.7254 H 0 0 0 0 0 0 3.7259 6.1785 4.2583 H 0 0 0 0 0 0 3.5989 8.9250 4.7053 H 0 0 0 0 0 0 5.8163 6.4921 4.2867 H 0 0 0 0 0 0 8.2193 6.0897 3.8960 H 0 0 0 0 0 0 10.2624 5.1310 4.9138 H 0 0 0 0 0 0 10.4462 4.9130 7.3863 H 0 0 0 0 0 0 8.5637 5.6487 8.8406 H 0 0 0 0 0 0 6.5130 6.5983 7.8383 H 0 0 0 0 0 0 -2.8092 2.9523 -0.2844 H 0 0 0 0 0 0 -3.0101 4.5445 -1.0273 H 0 0 0 0 0 0 -2.0191 3.3219 -1.8320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03199718 > -10.6818 > 8.06234e-05 > 1 > ZINC03199718-3181 $$$$ ZINC03199719 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8843 11.0223 -1.3163 C 0 0 0 0 0 0 4.2874 10.4035 -1.3267 C 0 0 0 0 0 0 4.4235 9.3643 -0.3182 N 0 0 0 0 0 0 4.8852 9.4833 0.9514 C 0 0 0 0 0 0 4.9096 8.3637 1.6724 N 0 0 0 0 0 0 4.4114 7.4283 0.7894 C 0 0 0 0 0 0 4.0963 8.0206 -0.4665 C 0 0 0 0 0 0 3.5657 7.2601 -1.5253 C 0 0 0 0 0 0 3.3447 5.8797 -1.3384 C 0 0 0 0 0 0 3.6667 5.2643 -0.1017 C 0 0 0 0 0 0 4.1854 6.0480 0.9539 C 0 0 0 0 0 0 3.4201 3.8033 0.1308 C 0 0 0 0 0 0 3.0914 3.3811 1.2362 O 0 0 0 0 0 0 3.5959 3.0070 -0.9309 N 0 0 0 0 0 0 3.5846 1.5893 -0.8273 N 0 0 0 0 0 0 2.5071 0.7684 -0.8134 C 0 0 0 0 0 0 2.7324 -0.8428 -1.1583 S 0 0 0 0 0 0 1.3770 1.4453 -0.4723 N 0 0 0 0 0 0 0.0819 1.0792 -0.4370 C 0 0 0 0 0 0 -0.4000 0.0397 -0.8840 O 0 0 0 0 0 0 -0.8214 2.1519 0.1056 C 0 0 0 0 0 0 -0.4166 2.9752 1.1828 C 0 0 0 0 0 0 -1.2720 3.9792 1.6778 C 0 0 0 0 0 0 -2.5565 4.1716 1.1122 C 0 0 0 0 0 0 -2.9632 3.3354 0.0543 C 0 0 0 0 0 0 -2.1094 2.3311 -0.4422 C 0 0 0 0 0 0 -3.4538 5.1291 1.5311 O 0 0 0 0 0 0 -3.0817 5.9663 2.6161 C 0 0 0 0 0 0 5.3374 10.7935 1.5074 C 0 0 0 0 0 0 2.1190 10.2703 -1.5120 H 0 0 0 0 0 0 2.6597 11.4830 -0.3539 H 0 0 0 0 0 0 2.7937 11.7935 -2.0816 H 0 0 0 0 0 0 5.0452 11.1706 -1.1651 H 0 0 0 0 0 0 4.4984 9.9682 -2.3042 H 0 0 0 0 0 0 3.3193 7.7396 -2.4606 H 0 0 0 0 0 0 2.9079 5.3090 -2.1467 H 0 0 0 0 0 0 4.4092 5.5938 1.9084 H 0 0 0 0 0 0 3.9161 3.3302 -1.8314 H 0 0 0 0 0 0 4.5074 1.1985 -0.9656 H 0 0 0 0 0 0 1.5325 2.3797 -0.1326 H 0 0 0 0 0 0 0.5481 2.8403 1.6520 H 0 0 0 0 0 0 -0.9190 4.5854 2.4982 H 0 0 0 0 0 0 -3.9448 3.4651 -0.3780 H 0 0 0 0 0 0 -2.4448 1.6958 -1.2506 H 0 0 0 0 0 0 -2.8943 5.3866 3.5210 H 0 0 0 0 0 0 -2.1986 6.5602 2.3770 H 0 0 0 0 0 0 -3.8955 6.6586 2.8316 H 0 0 0 0 0 0 4.5598 11.5468 1.3837 H 0 0 0 0 0 0 5.5563 10.6977 2.5713 H 0 0 0 0 0 0 6.2419 11.1254 0.9983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03199719 > -10.8235 > 8.33825e-05 > 1 > ZINC03199719-3182 $$$$ ZINC03199721 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.1471 2.1592 0.6814 C 0 0 0 0 0 0 -10.2417 0.6779 1.0668 C 0 0 0 0 0 0 -9.3999 -0.1522 0.2196 N 0 0 0 0 0 0 -9.7410 -0.8052 -0.9190 C 0 0 0 0 0 0 -8.7715 -1.5057 -1.5045 N 0 0 0 0 0 0 -7.6953 -1.2822 -0.6709 C 0 0 0 0 0 0 -8.0535 -0.4389 0.4190 C 0 0 0 0 0 0 -7.1150 -0.0666 1.3996 C 0 0 0 0 0 0 -5.7910 -0.5432 1.3017 C 0 0 0 0 0 0 -5.4153 -1.3982 0.2342 C 0 0 0 0 0 0 -6.3688 -1.7487 -0.7483 C 0 0 0 0 0 0 -4.0094 -1.9018 0.0953 C 0 0 0 0 0 0 -3.5024 -2.0800 -1.0088 O 0 0 0 0 0 0 -3.3673 -2.1563 1.2420 N 0 0 0 0 0 0 -2.1115 -2.8204 1.2749 N 0 0 0 0 0 0 -0.8816 -2.2763 1.1139 C 0 0 0 0 0 0 0.4419 -3.1422 1.6283 S 0 0 0 0 0 0 -0.9564 -1.0633 0.5017 N 0 0 0 0 0 0 -0.0242 -0.1296 0.2328 C 0 0 0 0 0 0 1.1335 -0.1074 0.6481 O 0 0 0 0 0 0 -0.5596 1.0322 -0.5572 C 0 0 0 0 0 0 -1.5193 0.8412 -1.5813 C 0 0 0 0 0 0 -2.0106 1.9414 -2.3112 C 0 0 0 0 0 0 -1.5395 3.2387 -2.0342 C 0 0 0 0 0 0 -0.5704 3.4356 -1.0323 C 0 0 0 0 0 0 -0.0796 2.3361 -0.3010 C 0 0 0 0 0 0 -11.1225 -0.7403 -1.4826 C 0 0 0 0 0 0 -10.4708 2.3243 -0.3466 H 0 0 0 0 0 0 -10.7763 2.7705 1.3289 H 0 0 0 0 0 0 -9.1242 2.5266 0.7713 H 0 0 0 0 0 0 -11.2739 0.3319 1.0069 H 0 0 0 0 0 0 -9.9339 0.5395 2.1040 H 0 0 0 0 0 0 -7.4104 0.5887 2.2049 H 0 0 0 0 0 0 -5.0687 -0.2278 2.0423 H 0 0 0 0 0 0 -6.0855 -2.3777 -1.5800 H 0 0 0 0 0 0 -3.7877 -2.0699 2.1550 H 0 0 0 0 0 0 -2.1984 -3.7662 1.6234 H 0 0 0 0 0 0 -1.8628 -0.8325 0.1312 H 0 0 0 0 0 0 -1.8788 -0.1480 -1.8299 H 0 0 0 0 0 0 -2.7433 1.7877 -3.0908 H 0 0 0 0 0 0 -1.9131 4.0814 -2.5981 H 0 0 0 0 0 0 -0.1986 4.4294 -0.8274 H 0 0 0 0 0 0 0.6705 2.4928 0.4625 H 0 0 0 0 0 0 -11.4319 0.2967 -1.6101 H 0 0 0 0 0 0 -11.1574 -1.2310 -2.4557 H 0 0 0 0 0 0 -11.8234 -1.2441 -0.8175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03199721 > -11.2025 > 8.19917e-05 > 1 > ZINC03199721-3183 $$$$ ZINC03204482 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.6719 -1.9675 -0.5409 C 0 0 0 0 0 0 7.7935 -2.8107 -0.6613 C 0 0 0 0 0 0 9.1025 -2.2790 -0.6422 C 0 0 0 0 0 0 9.2624 -0.8827 -0.4967 C 0 0 0 0 0 0 8.1416 -0.0380 -0.3741 C 0 0 0 0 0 0 6.8362 -0.5717 -0.3956 C 0 0 0 0 0 0 5.6833 0.3338 -0.2658 C 0 0 0 0 0 0 4.4725 -0.0967 -0.2738 N 0 0 0 0 0 0 3.4817 0.8187 -0.1480 N 0 0 0 0 0 0 2.1775 0.5112 -0.1387 C 0 0 0 0 0 0 1.7392 -0.6366 -0.2432 O 0 0 0 0 0 0 1.1992 1.6780 0.0123 C 0 0 0 0 0 0 -0.1817 1.2250 0.0089 N 0 0 0 0 0 0 -1.3105 1.9443 0.1183 C 0 0 0 0 0 0 -1.2800 3.3491 0.2623 C 0 0 0 0 0 0 -2.4819 4.0750 0.3747 C 0 0 0 0 0 0 -3.7173 3.4024 0.3438 C 0 0 0 0 0 0 -3.7523 2.0033 0.2005 C 0 0 0 0 0 0 -2.5514 1.2757 0.0880 C 0 0 0 0 0 0 -4.8709 4.1012 0.4519 F 0 0 0 0 0 0 10.1791 -3.0909 -0.7570 N 0 0 0 0 0 0 11.4065 -2.7348 -1.4729 C 0 0 0 0 0 0 12.6547 -3.0328 -0.6219 C 0 0 0 0 0 0 12.6558 -4.4039 -0.2381 O 0 0 0 0 0 0 11.5129 -4.7260 0.5482 C 0 0 0 0 0 0 10.2208 -4.4652 -0.2520 C 0 0 0 0 0 0 5.6826 -2.4028 -0.5644 H 0 0 0 0 0 0 7.6305 -3.8703 -0.7874 H 0 0 0 0 0 0 10.2472 -0.4435 -0.4546 H 0 0 0 0 0 0 8.2962 1.0246 -0.2584 H 0 0 0 0 0 0 5.8860 1.4008 -0.1602 H 0 0 0 0 0 0 3.7685 1.7803 -0.0576 H 0 0 0 0 0 0 1.3536 2.3801 -0.8081 H 0 0 0 0 0 0 1.4086 2.1991 0.9473 H 0 0 0 0 0 0 -0.2311 0.2137 -0.0941 H 0 0 0 0 0 0 -0.3425 3.8829 0.2882 H 0 0 0 0 0 0 -2.4603 5.1486 0.4848 H 0 0 0 0 0 0 -4.7022 1.4909 0.1773 H 0 0 0 0 0 0 -2.5934 0.2019 -0.0215 H 0 0 0 0 0 0 11.4492 -3.3232 -2.3906 H 0 0 0 0 0 0 11.4098 -1.6924 -1.7892 H 0 0 0 0 0 0 12.6852 -2.3924 0.2612 H 0 0 0 0 0 0 13.5580 -2.8261 -1.1961 H 0 0 0 0 0 0 11.5185 -4.1418 1.4700 H 0 0 0 0 0 0 11.5674 -5.7751 0.8393 H 0 0 0 0 0 0 9.3657 -4.6738 0.3915 H 0 0 0 0 0 0 10.1597 -5.1550 -1.0949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03204482 > 19.0992 > 5.21149e-05 > 1 > ZINC03204482-3184 $$$$ ZINC03207184 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.4057 -8.5379 -1.8237 C 0 0 0 0 0 0 -4.9252 -8.8988 -0.4128 C 0 0 0 0 0 0 -3.4913 -9.1404 -0.3790 N 0 0 0 0 0 0 -2.8369 -10.3215 -0.5044 C 0 0 0 0 0 0 -1.5086 -10.2653 -0.4305 N 0 0 0 0 0 0 -1.2759 -8.9186 -0.2408 C 0 0 0 0 0 0 -2.4956 -8.1846 -0.2055 C 0 0 0 0 0 0 -2.5091 -6.7893 -0.0217 C 0 0 0 0 0 0 -1.2858 -6.1033 0.1297 C 0 0 0 0 0 0 -0.0572 -6.8107 0.0842 C 0 0 0 0 0 0 -0.0664 -8.2136 -0.0888 C 0 0 0 0 0 0 1.2575 -6.1064 0.2553 C 0 0 0 0 0 0 2.2259 -6.6699 0.7601 O 0 0 0 0 0 0 1.3242 -4.8758 -0.2590 N 0 0 0 0 0 0 2.5682 -4.2167 -0.3189 N 0 0 0 0 0 0 2.7863 -2.8845 -0.3528 C 0 0 0 0 0 0 4.3042 -2.2899 -0.6641 S 0 0 0 0 0 0 1.6522 -2.1871 -0.0737 N 0 0 0 0 0 0 1.4371 -0.7840 -0.1011 C 0 0 0 0 0 0 1.8107 0.0146 -1.2041 C 0 0 0 0 0 0 1.5255 1.3930 -1.2082 C 0 0 0 0 0 0 0.8547 1.9958 -0.1263 C 0 0 0 0 0 0 0.4626 1.1873 0.9692 C 0 0 0 0 0 0 0.7455 -0.1926 0.9750 C 0 0 0 0 0 0 0.6179 3.3496 -0.2159 O 0 0 0 0 0 0 0.0039 3.9976 0.8883 C 0 0 0 0 0 0 -3.5644 -11.6088 -0.7144 C 0 0 0 0 0 0 -5.2025 -9.3424 -2.5309 H 0 0 0 0 0 0 -6.4801 -8.3524 -1.8329 H 0 0 0 0 0 0 -4.9111 -7.6382 -2.1915 H 0 0 0 0 0 0 -5.4522 -9.7784 -0.0422 H 0 0 0 0 0 0 -5.1573 -8.0903 0.2814 H 0 0 0 0 0 0 -3.4494 -6.2606 0.0107 H 0 0 0 0 0 0 -1.3042 -5.0356 0.2977 H 0 0 0 0 0 0 0.8634 -8.7640 -0.1002 H 0 0 0 0 0 0 0.6227 -4.4662 -0.8560 H 0 0 0 0 0 0 3.3293 -4.8852 -0.3768 H 0 0 0 0 0 0 0.9145 -2.7273 0.3462 H 0 0 0 0 0 0 2.3207 -0.4199 -2.0517 H 0 0 0 0 0 0 1.8261 1.9972 -2.0514 H 0 0 0 0 0 0 -0.0575 1.6021 1.8185 H 0 0 0 0 0 0 0.4384 -0.7889 1.8215 H 0 0 0 0 0 0 0.5991 3.8890 1.7960 H 0 0 0 0 0 0 -0.0825 5.0633 0.6769 H 0 0 0 0 0 0 -1.0017 3.6145 1.0661 H 0 0 0 0 0 0 -4.2377 -11.5294 -1.5675 H 0 0 0 0 0 0 -2.8570 -12.4155 -0.9090 H 0 0 0 0 0 0 -4.1408 -11.8634 0.1746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03207184 > -12.4598 > 7.10888e-05 > 1 > ZINC03207184-3185 $$$$ ZINC03207191 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.7864 -3.0914 -0.2252 C 0 0 0 0 0 0 6.3447 -2.3276 -1.4794 C 0 0 0 0 0 0 5.8940 -0.9825 -1.1581 N 0 0 0 0 0 0 6.6148 0.1661 -1.1592 C 0 0 0 0 0 0 5.9531 1.2728 -0.8272 N 0 0 0 0 0 0 4.6812 0.7984 -0.5796 C 0 0 0 0 0 0 4.6088 -0.6100 -0.7777 C 0 0 0 0 0 0 3.4099 -1.3200 -0.5795 C 0 0 0 0 0 0 2.2532 -0.6187 -0.1798 C 0 0 0 0 0 0 2.2964 0.7867 0.0070 C 0 0 0 0 0 0 3.5140 1.4790 -0.1829 C 0 0 0 0 0 0 1.0820 1.5526 0.4448 C 0 0 0 0 0 0 1.1751 2.5640 1.1371 O 0 0 0 0 0 0 -0.0807 1.1135 -0.0418 N 0 0 0 0 0 0 -1.2617 1.8380 0.2145 N 0 0 0 0 0 0 -2.5255 1.3610 0.2348 C 0 0 0 0 0 0 -3.8040 2.4033 0.4223 S 0 0 0 0 0 0 -2.5389 0.0054 0.1266 N 0 0 0 0 0 0 -3.6164 -0.9186 0.0756 C 0 0 0 0 0 0 -4.8306 -0.6726 -0.6065 C 0 0 0 0 0 0 -5.8363 -1.6555 -0.6385 C 0 0 0 0 0 0 -5.6266 -2.8950 -0.0081 C 0 0 0 0 0 0 -4.4066 -3.1576 0.6436 C 0 0 0 0 0 0 -3.3864 -2.1743 0.6824 C 0 0 0 0 0 0 -2.1529 -2.3678 1.2743 O 0 0 0 0 0 0 -1.9518 -3.5555 2.0269 C 0 0 0 0 0 0 8.0660 0.1869 -1.5112 C 0 0 0 0 0 0 7.6155 -2.5898 0.2745 H 0 0 0 0 0 0 5.9697 -3.1791 0.4922 H 0 0 0 0 0 0 7.1139 -4.0999 -0.4791 H 0 0 0 0 0 0 5.5298 -2.8574 -1.9742 H 0 0 0 0 0 0 7.1584 -2.2765 -2.2032 H 0 0 0 0 0 0 3.3884 -2.3898 -0.7201 H 0 0 0 0 0 0 1.3416 -1.1723 0.0000 H 0 0 0 0 0 0 3.5616 2.5455 -0.0166 H 0 0 0 0 0 0 -0.1836 0.4074 -0.7534 H 0 0 0 0 0 0 -1.0526 2.8119 0.4077 H 0 0 0 0 0 0 -1.6576 -0.4428 0.3175 H 0 0 0 0 0 0 -5.0045 0.2649 -1.1130 H 0 0 0 0 0 0 -6.7671 -1.4562 -1.1499 H 0 0 0 0 0 0 -6.3997 -3.6495 -0.0330 H 0 0 0 0 0 0 -4.2770 -4.1262 1.1006 H 0 0 0 0 0 0 -0.9652 -3.5260 2.4893 H 0 0 0 0 0 0 -2.6872 -3.6510 2.8271 H 0 0 0 0 0 0 -1.9910 -4.4411 1.3915 H 0 0 0 0 0 0 8.6150 -0.5285 -0.8994 H 0 0 0 0 0 0 8.2009 -0.0632 -2.5631 H 0 0 0 0 0 0 8.4832 1.1792 -1.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03207191 > -15.1984 > 0.000100383 > 1 > ZINC03207191-3186 $$$$ ZINC03214861 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.2521 0.1054 0.0428 C 0 0 0 0 0 0 -1.3894 1.3764 -0.0898 C 0 0 0 0 0 0 -1.0235 1.5590 -1.5836 C 0 0 0 0 0 0 0.0794 2.6087 -1.8078 C 0 0 0 0 0 0 1.3246 2.1821 -1.0171 C 0 0 0 0 0 0 1.0479 2.0160 0.5006 C 0 0 0 0 0 0 0.9384 3.3878 1.2041 C 0 0 0 0 0 0 2.2499 1.2842 1.1308 C 0 0 0 0 0 0 0.3867 2.7696 -3.2287 N 0 0 0 0 0 0 -0.3628 3.4908 -4.0770 C 0 0 0 0 0 0 -1.4115 4.0304 -3.7261 O 0 0 0 0 0 0 0.2051 3.6783 -5.4606 C 0 0 0 0 0 0 0.8361 2.5793 -6.0927 C 0 0 0 0 0 0 1.3968 2.7068 -7.3763 C 0 0 0 0 0 0 1.3353 3.9401 -8.0443 C 0 0 0 0 0 0 0.6971 5.0366 -7.4389 C 0 0 0 0 0 0 0.1066 4.9204 -6.1588 C 0 0 0 0 0 0 -0.5174 5.9815 -5.6018 N 0 0 0 0 0 0 -1.1680 7.4057 -6.3233 S 0 0 0 0 0 0 -1.9929 8.0049 -5.2655 O 0 0 0 0 0 0 -0.0273 8.1223 -6.9113 O 0 0 0 0 0 0 -2.2361 6.7726 -7.6154 C 0 0 0 0 0 0 -1.8840 6.9372 -8.9701 C 0 0 0 0 0 0 -2.7240 6.4153 -9.9754 C 0 0 0 0 0 0 -3.9071 5.7353 -9.6229 C 0 0 0 0 0 0 -4.2564 5.5774 -8.2668 C 0 0 0 0 0 0 -3.4194 6.0971 -7.2580 C 0 0 0 0 0 0 -4.7087 5.2307 -10.5879 F 0 0 0 0 0 0 -2.2439 2.5563 0.4261 C 0 0 0 0 0 0 -2.5715 -0.0690 1.0720 H 0 0 0 0 0 0 -3.1601 0.1797 -0.5597 H 0 0 0 0 0 0 -1.7261 -0.7896 -0.2938 H 0 0 0 0 0 0 -1.9200 1.8338 -2.1444 H 0 0 0 0 0 0 -0.6968 0.6084 -2.0097 H 0 0 0 0 0 0 -0.2566 3.5800 -1.4400 H 0 0 0 0 0 0 2.1251 2.9101 -1.1676 H 0 0 0 0 0 0 1.7003 1.2441 -1.4313 H 0 0 0 0 0 0 0.6850 3.2881 2.2607 H 0 0 0 0 0 0 1.8890 3.9232 1.1606 H 0 0 0 0 0 0 0.2091 4.0562 0.7533 H 0 0 0 0 0 0 2.4033 0.2929 0.7008 H 0 0 0 0 0 0 3.1774 1.8397 0.9761 H 0 0 0 0 0 0 2.1350 1.1590 2.2092 H 0 0 0 0 0 0 1.2650 2.4305 -3.5941 H 0 0 0 0 0 0 0.8882 1.6182 -5.6031 H 0 0 0 0 0 0 1.8772 1.8619 -7.8502 H 0 0 0 0 0 0 1.7754 4.0486 -9.0256 H 0 0 0 0 0 0 0.6794 5.9719 -7.9779 H 0 0 0 0 0 0 -0.9728 5.7852 -4.7197 H 0 0 0 0 0 0 -0.9762 7.4623 -9.2303 H 0 0 0 0 0 0 -2.4662 6.5351 -11.0177 H 0 0 0 0 0 0 -5.1675 5.0586 -8.0068 H 0 0 0 0 0 0 -3.6751 5.9846 -6.2145 H 0 0 0 0 0 0 -1.7974 3.5319 0.2514 H 0 0 0 0 0 0 -3.2091 2.5863 -0.0836 H 0 0 0 0 0 0 -2.4564 2.4753 1.4932 H 0 0 0 0 0 0 -0.1657 1.1771 0.7449 N 0 3 0 0 0 0 0.1230 0.2238 0.5767 H 0 0 0 0 0 0 -0.4203 1.2401 1.7211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 57 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03214861 > 55.101 > 0.000106537 > 1 > ZINC03214861-3187 $$$$ ZINC03215454 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6606 8.9235 -0.4964 C 0 0 0 0 0 0 2.2960 7.9600 0.5094 C 0 0 0 0 0 0 1.9469 6.6305 0.1652 O 0 0 0 0 0 0 2.3970 5.6201 0.9209 C 0 0 0 0 0 0 3.1162 5.7372 1.9141 O 0 0 0 0 0 0 1.9252 4.2619 0.4105 C 0 0 0 0 0 0 2.3730 3.0925 1.3051 C 0 0 0 0 0 0 1.9519 1.8128 0.7706 N 0 0 0 0 0 0 2.7039 0.6832 0.5508 C 0 0 0 0 0 0 1.8727 -0.2891 0.0608 C 0 0 0 0 0 0 0.5950 0.3596 0.0210 C 0 0 0 0 0 0 0.6577 1.6073 0.4671 N 0 0 0 0 0 0 -0.7021 -0.1675 -0.4265 C 0 0 0 0 0 0 -0.7869 -1.0385 -1.5358 C 0 0 0 0 0 0 -2.0317 -1.5504 -1.9524 C 0 0 0 0 0 0 -3.2063 -1.1928 -1.2638 C 0 0 0 0 0 0 -3.1346 -0.3206 -0.1612 C 0 0 0 0 0 0 -1.8884 0.1891 0.2534 C 0 0 0 0 0 0 2.1687 -1.6519 -0.3206 C 0 0 0 0 0 0 3.2648 -2.2361 -0.8799 C 0 0 0 0 0 0 4.4620 -1.5146 -1.3644 C 0 0 0 0 0 0 4.6185 -0.2962 -1.3525 O 0 0 0 0 0 0 5.4579 -2.2631 -1.8672 N 0 0 0 0 0 0 5.4860 -3.6077 -2.0128 C 0 0 0 0 0 0 6.7868 -4.4059 -2.6507 S 0 0 0 0 0 0 4.3681 -4.2490 -1.6029 N 0 0 0 0 0 0 3.2655 -3.7011 -1.0673 C 0 0 0 0 0 0 2.3337 -4.4431 -0.7587 O 0 0 0 0 0 0 2.0110 8.7201 -1.5085 H 0 0 0 0 0 0 0.5742 8.8336 -0.4918 H 0 0 0 0 0 0 1.9123 9.9564 -0.2560 H 0 0 0 0 0 0 1.9474 8.1851 1.5186 H 0 0 0 0 0 0 3.3813 8.0714 0.5043 H 0 0 0 0 0 0 2.3055 4.1218 -0.6009 H 0 0 0 0 0 0 0.8376 4.2800 0.3391 H 0 0 0 0 0 0 1.9565 3.1977 2.3078 H 0 0 0 0 0 0 3.4590 3.0870 1.4087 H 0 0 0 0 0 0 3.7609 0.6711 0.7711 H 0 0 0 0 0 0 0.1047 -1.3097 -2.0806 H 0 0 0 0 0 0 -2.0858 -2.2148 -2.8026 H 0 0 0 0 0 0 -4.1617 -1.5835 -1.5831 H 0 0 0 0 0 0 -4.0342 -0.0404 0.3672 H 0 0 0 0 0 0 -1.8383 0.8595 1.0997 H 0 0 0 0 0 0 1.3761 -2.3359 -0.0463 H 0 0 0 0 0 0 6.2726 -1.7583 -2.1837 H 0 0 0 0 0 0 4.3563 -5.2526 -1.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03215454 > -29.1873 > 9.23318e-05 > 1 > ZINC03215454-3188 $$$$ ZINC03217286 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 9.0509 13.5227 1.9198 C 0 0 0 0 0 0 8.1107 12.3947 2.3306 C 0 0 0 0 0 0 7.9069 12.2068 3.5282 O 0 0 0 0 0 0 7.4881 11.5805 1.2478 C 0 0 0 0 0 0 7.8400 11.7523 -0.1121 C 0 0 0 0 0 0 7.2459 10.9525 -1.1063 C 0 0 0 0 0 0 6.2939 9.9785 -0.7547 C 0 0 0 0 0 0 5.9190 9.8020 0.5929 C 0 0 0 0 0 0 6.5300 10.5988 1.5903 C 0 0 0 0 0 0 4.9675 8.7877 0.8785 N 0 0 0 0 0 0 4.1389 8.6640 1.9310 C 0 0 0 0 0 0 4.0667 9.4697 2.8551 O 0 0 0 0 0 0 3.2252 7.4350 1.9384 C 0 0 0 0 0 0 3.2249 6.8150 0.6542 O 0 0 0 0 0 0 2.4720 5.7215 0.4549 C 0 0 0 0 0 0 1.7815 5.1818 1.3181 O 0 0 0 0 0 0 2.5875 5.1699 -0.9860 C 0 0 0 0 0 0 3.9915 4.5604 -1.1536 C 0 0 0 0 0 0 2.3886 6.2611 -2.0651 C 0 0 0 0 0 0 1.7206 4.0435 -1.1967 O 0 0 0 0 0 0 0.3556 4.1577 -1.3855 C 0 0 0 0 0 0 -0.2677 3.0731 -2.0362 C 0 0 0 0 0 0 -1.6547 3.0717 -2.2793 C 0 0 0 0 0 0 -2.4412 4.1599 -1.8621 C 0 0 0 0 0 0 -1.8381 5.2435 -1.1989 C 0 0 0 0 0 0 -0.4500 5.2432 -0.9578 C 0 0 0 0 0 0 -4.1400 4.1639 -2.1581 Cl 0 0 0 0 0 0 8.5447 14.2130 1.2458 H 0 0 0 0 0 0 9.3743 14.0781 2.8000 H 0 0 0 0 0 0 9.9336 13.1196 1.4247 H 0 0 0 0 0 0 8.5704 12.4887 -0.4134 H 0 0 0 0 0 0 7.5225 11.0860 -2.1423 H 0 0 0 0 0 0 5.8493 9.3753 -1.5327 H 0 0 0 0 0 0 6.2769 10.4637 2.6329 H 0 0 0 0 0 0 4.8299 8.0821 0.1717 H 0 0 0 0 0 0 2.2155 7.7463 2.2134 H 0 0 0 0 0 0 3.5792 6.7395 2.7015 H 0 0 0 0 0 0 4.1045 4.1046 -2.1375 H 0 0 0 0 0 0 4.7780 5.3076 -1.0436 H 0 0 0 0 0 0 4.1716 3.7793 -0.4133 H 0 0 0 0 0 0 1.4708 6.8300 -1.9290 H 0 0 0 0 0 0 3.2069 6.9812 -2.0570 H 0 0 0 0 0 0 2.3550 5.8183 -3.0606 H 0 0 0 0 0 0 0.3298 2.2318 -2.3552 H 0 0 0 0 0 0 -2.1160 2.2350 -2.7826 H 0 0 0 0 0 0 -2.4442 6.0736 -0.8674 H 0 0 0 0 0 0 -0.0362 6.0840 -0.4267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03217286 > 3.81397 > 0.000120516 > 1 > ZINC03217286-3189 $$$$ ZINC03221810 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.8758 -6.8438 2.0729 C 0 0 0 0 0 0 -4.5735 -6.8583 1.2992 C 0 0 0 0 0 0 -4.1170 -8.0482 0.7014 C 0 0 0 0 0 0 -2.9080 -8.0548 -0.0172 C 0 0 0 0 0 0 -2.1430 -6.8762 -0.1409 C 0 0 0 0 0 0 -2.5904 -5.6761 0.4660 C 0 0 0 0 0 0 -3.8130 -5.6778 1.1809 C 0 0 0 0 0 0 -1.7825 -4.5187 0.2984 N 0 0 0 0 0 0 -1.8336 -3.3051 0.8782 C 0 0 0 0 0 0 -2.6626 -2.9746 1.7243 O 0 0 0 0 0 0 -0.7582 -2.2868 0.4488 C 0 0 1 0 0 0 -0.2268 -2.0377 1.3678 H 0 0 0 0 0 0 0.2407 -2.8644 -0.5639 C 0 0 0 0 0 0 -0.1200 -3.0535 -1.9194 C 0 0 0 0 0 0 0.8024 -3.5992 -2.8322 C 0 0 0 0 0 0 2.0941 -3.9541 -2.4003 C 0 0 0 0 0 0 2.4641 -3.7590 -1.0563 C 0 0 0 0 0 0 1.5418 -3.2150 -0.1420 C 0 0 0 0 0 0 -1.4778 -0.7466 -0.2095 S 0 0 0 0 0 0 -0.0297 0.2521 -0.2015 C 0 0 0 0 0 0 0.9158 0.2213 0.7478 N 0 0 0 0 0 0 1.9505 1.1094 0.4895 N 0 0 0 0 0 0 1.7437 1.7932 -0.6356 C 0 0 0 0 0 0 0.2603 1.4119 -1.4915 S 0 0 0 0 0 0 2.6261 2.7432 -1.1093 N 0 0 0 0 0 0 -0.8416 -6.9191 -0.9265 C 0 0 0 0 0 0 -5.6806 -6.9676 3.1383 H 0 0 0 0 0 0 -6.4001 -5.8987 1.9279 H 0 0 0 0 0 0 -6.5363 -7.6480 1.7478 H 0 0 0 0 0 0 -4.6915 -8.9592 0.7895 H 0 0 0 0 0 0 -2.5722 -8.9747 -0.4731 H 0 0 0 0 0 0 -4.1928 -4.7806 1.6448 H 0 0 0 0 0 0 -1.0124 -4.6198 -0.3463 H 0 0 0 0 0 0 -1.1092 -2.7830 -2.2637 H 0 0 0 0 0 0 0.5206 -3.7412 -3.8660 H 0 0 0 0 0 0 2.8046 -4.3681 -3.1016 H 0 0 0 0 0 0 3.4593 -4.0215 -0.7263 H 0 0 0 0 0 0 1.8423 -3.0631 0.8858 H 0 0 0 0 0 0 2.3310 3.3936 -1.8207 H 0 0 0 0 0 0 3.3617 3.0524 -0.4918 H 0 0 0 0 0 0 -0.0042 -6.6112 -0.2993 H 0 0 0 0 0 0 -0.6302 -7.9242 -1.2920 H 0 0 0 0 0 0 -0.8935 -6.2546 -1.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03221810 > 11_R_19_9_13_12 > -3.59155 > 9.27325e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03221810-3190 $$$$ ZINC03221811 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5341 -3.6165 0.8902 C 0 0 0 0 0 0 0.5816 -2.5804 0.3299 C 0 0 0 0 0 0 -0.4766 -2.0906 1.1186 C 0 0 0 0 0 0 -1.3626 -1.1344 0.5907 C 0 0 0 0 0 0 -1.1985 -0.6576 -0.7267 C 0 0 0 0 0 0 -0.1320 -1.1407 -1.5253 C 0 0 0 0 0 0 0.7494 -2.1103 -0.9880 C 0 0 0 0 0 0 -0.0249 -0.6350 -2.8492 N 0 0 0 0 0 0 0.9618 -0.7300 -3.7597 C 0 0 0 0 0 0 2.0221 -1.3247 -3.5738 O 0 0 0 0 0 0 0.7294 -0.0221 -5.1096 C 0 0 2 0 0 0 1.5546 0.6848 -5.2001 H 0 0 0 0 0 0 -0.5964 0.7507 -5.1581 C 0 0 0 0 0 0 -1.8312 0.0753 -5.3082 C 0 0 0 0 0 0 -3.0393 0.7976 -5.3347 C 0 0 0 0 0 0 -3.0235 2.2001 -5.2183 C 0 0 0 0 0 0 -1.7989 2.8801 -5.0796 C 0 0 0 0 0 0 -0.5901 2.1586 -5.0511 C 0 0 0 0 0 0 0.8246 -1.1684 -6.5239 S 0 0 0 0 0 0 0.9123 0.0139 -7.8235 C 0 0 0 0 0 0 1.5825 1.1727 -7.7600 N 0 0 0 0 0 0 1.4678 1.9121 -8.9288 N 0 0 0 0 0 0 0.7303 1.2801 -9.8414 C 0 0 0 0 0 0 0.1003 -0.2835 -9.3550 S 0 0 0 0 0 0 0.4712 1.8052 -11.0915 N 0 0 0 0 0 0 -2.1755 0.3753 -1.2661 C 0 0 0 0 0 0 1.2029 -4.6184 0.6165 H 0 0 0 0 0 0 2.5406 -3.4683 0.4974 H 0 0 0 0 0 0 1.5858 -3.5553 1.9776 H 0 0 0 0 0 0 -0.6151 -2.4475 2.1291 H 0 0 0 0 0 0 -2.1712 -0.7696 1.2070 H 0 0 0 0 0 0 1.5608 -2.5150 -1.5732 H 0 0 0 0 0 0 -0.8034 -0.0737 -3.1618 H 0 0 0 0 0 0 -1.8563 -1.0022 -5.4004 H 0 0 0 0 0 0 -3.9789 0.2758 -5.4494 H 0 0 0 0 0 0 -3.9501 2.7559 -5.2439 H 0 0 0 0 0 0 -1.7853 3.9579 -5.0007 H 0 0 0 0 0 0 0.3440 2.6947 -4.9521 H 0 0 0 0 0 0 0.1159 1.2100 -11.8234 H 0 0 0 0 0 0 1.0031 2.6115 -11.3833 H 0 0 0 0 0 0 -1.6472 1.2761 -1.5805 H 0 0 0 0 0 0 -2.7218 -0.0245 -2.1210 H 0 0 0 0 0 0 -2.9054 0.6657 -0.5102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03221811 > 11_S_19_9_13_12 > -3.59917 > 0.000130628 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03221811-3191 $$$$ ZINC03225716 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1562 -9.2014 -3.7959 C 0 0 0 0 0 0 -4.5577 -9.4761 -2.4305 N 0 0 0 0 0 0 -4.9260 -10.6407 -1.8751 C 0 0 0 0 0 0 -5.2415 -10.5703 -0.5834 N 0 0 0 0 0 0 -5.0664 -9.2413 -0.2565 N 0 0 0 0 0 0 -4.6627 -8.6380 -1.3814 C 0 0 0 0 0 0 -4.2894 -6.9211 -1.5316 S 0 0 0 0 0 0 -4.6966 -6.3831 0.1543 C 0 0 0 0 0 0 -4.4625 -4.8896 0.2743 C 0 0 0 0 0 0 -5.5157 -3.9850 0.0299 C 0 0 0 0 0 0 -5.2958 -2.5979 0.1372 C 0 0 0 0 0 0 -4.0191 -2.0984 0.4749 C 0 0 0 0 0 0 -2.9683 -3.0109 0.7313 C 0 0 0 0 0 0 -3.1886 -4.3983 0.6251 C 0 0 0 0 0 0 -3.8072 -0.6168 0.5933 C 0 0 0 0 0 0 -4.7116 0.1410 0.9467 O 0 0 0 0 0 0 -2.6018 -0.1681 0.2253 N 0 0 0 0 0 0 -2.3084 1.1900 0.2656 N 0 0 0 0 0 0 -1.0626 1.6961 -0.0579 C 0 0 0 0 0 0 0.0081 0.9949 -0.4499 C 0 0 0 0 0 0 1.4042 1.9949 -0.7674 S 0 0 0 0 0 0 0.5584 3.5475 -0.3715 C 0 0 0 0 0 0 -0.8880 3.1984 0.0436 C 0 0 0 0 0 0 -3.1424 -8.7998 -3.8057 H 0 0 0 0 0 0 -4.1837 -10.1153 -4.3898 H 0 0 0 0 0 0 -4.8334 -8.4690 -4.2364 H 0 0 0 0 0 0 -4.9656 -11.5684 -2.4276 H 0 0 0 0 0 0 -4.0779 -6.9178 0.8763 H 0 0 0 0 0 0 -5.7375 -6.6197 0.3794 H 0 0 0 0 0 0 -6.4957 -4.3513 -0.2404 H 0 0 0 0 0 0 -6.1108 -1.9107 -0.0447 H 0 0 0 0 0 0 -1.9891 -2.6586 1.0210 H 0 0 0 0 0 0 -2.3777 -5.0868 0.8158 H 0 0 0 0 0 0 -1.8791 -0.7771 -0.1240 H 0 0 0 0 0 0 -3.0749 1.7858 0.5645 H 0 0 0 0 0 0 0.0723 -0.0752 -0.5771 H 0 0 0 0 0 0 1.0885 4.0583 0.4328 H 0 0 0 0 0 0 0.5701 4.1994 -1.2454 H 0 0 0 0 0 0 -1.0814 3.5226 1.0669 H 0 0 0 0 0 0 -1.6064 3.7004 -0.6056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03225716 > 5.75927 > 0.0002052 > 1 > ZINC03225716-3192 $$$$ ZINC03227128 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6652 1.2155 -2.2306 C 0 0 0 0 0 0 -1.5389 -0.2885 -2.3595 C 0 0 0 0 0 0 -1.9710 -0.9353 -3.5374 C 0 0 0 0 0 0 -1.8573 -2.3348 -3.6559 C 0 0 0 0 0 0 -1.3130 -3.0827 -2.5941 C 0 0 0 0 0 0 -0.8819 -2.4446 -1.4152 C 0 0 0 0 0 0 -0.9968 -1.0449 -1.2981 C 0 0 0 0 0 0 -1.1337 -4.8573 -2.7685 S 0 0 0 0 0 0 -0.3083 -5.3751 -1.6675 O 0 0 0 0 0 0 -2.4682 -5.4100 -3.0362 O 0 0 0 0 0 0 -0.2448 -5.0273 -4.2378 N 0 0 2 0 0 0 1.2068 -4.8167 -4.3959 C 0 0 0 0 0 0 1.6916 -3.5536 -3.6534 C 0 0 0 0 0 0 1.9550 -6.0557 -3.8704 C 0 0 0 0 0 0 1.4758 -4.6665 -5.9093 C 0 0 0 0 0 0 0.4089 -3.4061 -6.6874 S 0 0 0 0 0 0 1.0041 -3.5020 -8.3446 C 0 0 0 0 0 0 2.0067 -4.2877 -8.7544 N 0 0 0 0 0 0 2.2586 -4.1517 -10.1118 N 0 0 0 0 0 0 1.4367 -3.2702 -10.6903 C 0 0 0 0 0 0 0.2774 -2.5180 -9.6075 S 0 0 0 0 0 0 1.4509 -2.9283 -12.0381 N 0 0 0 0 0 0 2.2318 -3.2590 -13.0833 C 0 0 0 0 0 0 2.4592 -2.3026 -14.0954 C 0 0 0 0 0 0 3.2603 -2.6211 -15.2094 C 0 0 0 0 0 0 3.8361 -3.9009 -15.3221 C 0 0 0 0 0 0 3.6070 -4.8619 -14.3193 C 0 0 0 0 0 0 2.8060 -4.5436 -13.2054 C 0 0 0 0 0 0 -2.6303 1.4759 -1.7951 H 0 0 0 0 0 0 -0.8799 1.6197 -1.5910 H 0 0 0 0 0 0 -1.5862 1.6992 -3.2047 H 0 0 0 0 0 0 -2.3918 -0.3633 -4.3520 H 0 0 0 0 0 0 -2.1851 -2.8402 -4.5520 H 0 0 0 0 0 0 -0.4637 -3.0329 -0.6111 H 0 0 0 0 0 0 -0.6675 -0.5575 -0.3914 H 0 0 0 0 0 0 -0.7922 -4.7281 -5.0436 H 0 0 0 0 0 0 1.5826 -3.6516 -2.5731 H 0 0 0 0 0 0 2.7499 -3.3721 -3.8436 H 0 0 0 0 0 0 1.1538 -2.6578 -3.9643 H 0 0 0 0 0 0 1.6015 -6.9694 -4.3498 H 0 0 0 0 0 0 3.0267 -5.9809 -4.0572 H 0 0 0 0 0 0 1.8260 -6.1849 -2.7959 H 0 0 0 0 0 0 2.5228 -4.4117 -6.0827 H 0 0 0 0 0 0 1.3008 -5.6170 -6.4169 H 0 0 0 0 0 0 0.8390 -2.1528 -12.2346 H 0 0 0 0 0 0 2.0294 -1.3142 -14.0271 H 0 0 0 0 0 0 3.4339 -1.8821 -15.9779 H 0 0 0 0 0 0 4.4513 -4.1459 -16.1761 H 0 0 0 0 0 0 4.0440 -5.8462 -14.4021 H 0 0 0 0 0 0 2.6366 -5.2985 -12.4516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03227128 > -21.7119 > 7.18906e-05 > 1 > 11_S_8_12_36 > 11_S_8_12_36 > ZINC03227128-3193 $$$$ ZINC03227354 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.5891 15.2156 -1.2979 C 0 0 0 0 0 0 8.7627 13.8114 -1.4085 O 0 0 0 0 0 0 7.6410 13.0075 -1.4084 C 0 0 0 0 0 0 6.3193 13.5068 -1.2955 C 0 0 0 0 0 0 5.2196 12.6302 -1.3013 C 0 0 0 0 0 0 5.4236 11.2432 -1.4189 C 0 0 0 0 0 0 6.7342 10.7384 -1.5322 C 0 0 0 0 0 0 7.8498 11.6137 -1.5291 C 0 0 0 0 0 0 9.1567 11.1838 -1.6360 O 0 0 0 0 0 0 9.4029 9.7979 -1.8147 C 0 0 0 0 0 0 4.2359 10.3006 -1.4143 C 0 0 0 0 0 0 3.7178 10.0380 0.0084 C 0 0 0 0 0 0 2.5929 9.1033 -0.0042 N 0 0 0 0 0 0 1.3012 9.4529 -0.1180 C 0 0 0 0 0 0 0.8426 10.5901 -0.2213 O 0 0 0 0 0 0 0.4662 8.1919 -0.1134 C 0 0 0 0 0 0 1.5233 7.1222 0.0039 C 0 0 0 0 0 0 2.7366 7.7136 0.0623 C 0 0 0 0 0 0 3.9820 7.1100 0.1663 N 0 0 0 0 0 0 1.1807 5.6952 0.0387 C 0 0 0 0 0 0 -0.1011 5.3161 -0.0409 N 0 0 0 0 0 0 -0.1856 3.9296 0.0115 C 0 0 0 0 0 0 -1.3647 3.1570 -0.0440 C 0 0 0 0 0 0 -1.3230 1.7501 0.0188 C 0 0 0 0 0 0 -0.0870 1.0868 0.1394 C 0 0 0 0 0 0 1.1074 1.8298 0.1973 C 0 0 0 0 0 0 1.0542 3.2348 0.1338 C 0 0 0 0 0 0 2.3775 4.3949 0.1837 S 0 0 0 0 0 0 9.5652 15.6999 -1.3176 H 0 0 0 0 0 0 8.0079 15.6124 -2.1313 H 0 0 0 0 0 0 8.1069 15.4849 -0.3574 H 0 0 0 0 0 0 6.1203 14.5627 -1.2023 H 0 0 0 0 0 0 4.2182 13.0274 -1.2123 H 0 0 0 0 0 0 6.8647 9.6716 -1.6205 H 0 0 0 0 0 0 10.4763 9.6341 -1.9085 H 0 0 0 0 0 0 9.0550 9.2180 -0.9590 H 0 0 0 0 0 0 8.9319 9.4229 -2.7244 H 0 0 0 0 0 0 4.5136 9.3607 -1.8936 H 0 0 0 0 0 0 3.4427 10.7316 -2.0276 H 0 0 0 0 0 0 3.4021 10.9773 0.4661 H 0 0 0 0 0 0 4.5164 9.6553 0.6432 H 0 0 0 0 0 0 -0.0991 8.0897 -1.0393 H 0 0 0 0 0 0 -0.2149 8.1709 0.7370 H 0 0 0 0 0 0 4.0811 6.1070 0.2626 H 0 0 0 0 0 0 4.8347 7.6411 0.2790 H 0 0 0 0 0 0 -2.3106 3.6679 -0.1364 H 0 0 0 0 0 0 -2.2409 1.1804 -0.0257 H 0 0 0 0 0 0 -0.0577 0.0061 0.1874 H 0 0 0 0 0 0 2.0607 1.3305 0.2898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC03227354 > 35.5197 > 6.83974e-05 > 1 > ZINC03227354-3194 $$$$ ZINC03228149 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.7804 14.1399 0.4014 C 0 0 0 0 0 0 -6.1054 12.9993 -0.1095 O 0 0 0 0 0 0 -6.6301 11.7442 0.1299 C 0 0 0 0 0 0 -7.7581 11.5445 0.9686 C 0 0 0 0 0 0 -8.2633 10.2566 1.2192 C 0 0 0 0 0 0 -7.6432 9.1394 0.6323 C 0 0 0 0 0 0 -6.5250 9.3193 -0.2010 C 0 0 0 0 0 0 -6.0042 10.6118 -0.4654 C 0 0 0 0 0 0 -4.8149 10.7504 -1.3699 C 0 0 0 0 0 0 -4.4961 11.7758 -1.9713 O 0 0 0 0 0 0 -4.1079 9.6087 -1.4611 O 0 0 0 0 0 0 -2.9468 9.5621 -2.2858 C 0 0 0 0 0 0 -2.2988 8.1790 -2.1930 C 0 0 0 0 0 0 -1.4963 7.8333 -3.0565 O 0 0 0 0 0 0 -2.6567 7.4243 -1.1418 N 0 0 0 0 0 0 -2.2393 6.1217 -0.7997 C 0 0 0 0 0 0 -2.7916 5.5851 0.2931 N 0 0 0 0 0 0 -2.2748 4.3065 0.4930 C 0 0 0 0 0 0 -2.6077 3.4203 1.5397 C 0 0 0 0 0 0 -2.0152 2.1455 1.6361 C 0 0 0 0 0 0 -1.0710 1.7328 0.6767 C 0 0 0 0 0 0 -0.7181 2.5943 -0.3793 C 0 0 0 0 0 0 -1.3153 3.8655 -0.4665 C 0 0 0 0 0 0 -1.0578 5.1257 -1.6695 S 0 0 0 0 0 0 -9.6716 10.0863 2.2767 S 0 0 0 0 0 0 -10.1390 8.3347 2.3393 C 0 0 0 0 0 0 -7.8054 14.1972 0.0326 H 0 0 0 0 0 0 -6.7845 14.1458 1.4921 H 0 0 0 0 0 0 -6.2619 15.0397 0.0706 H 0 0 0 0 0 0 -8.2606 12.3715 1.4450 H 0 0 0 0 0 0 -8.0102 8.1402 0.8064 H 0 0 0 0 0 0 -6.0811 8.4413 -0.6466 H 0 0 0 0 0 0 -2.2183 10.3119 -1.9719 H 0 0 0 0 0 0 -3.2094 9.7651 -3.3258 H 0 0 0 0 0 0 -3.3316 7.8445 -0.5224 H 0 0 0 0 0 0 -3.3306 3.7368 2.2752 H 0 0 0 0 0 0 -2.2855 1.4838 2.4475 H 0 0 0 0 0 0 -0.6169 0.7534 0.7525 H 0 0 0 0 0 0 0.0055 2.2894 -1.1214 H 0 0 0 0 0 0 -10.3774 7.9645 1.3420 H 0 0 0 0 0 0 -9.3307 7.7351 2.7581 H 0 0 0 0 0 0 -11.0191 8.2077 2.9698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03228149 > -6.8491 > 9.51582e-05 > 1 > ZINC03228149-3195 $$$$ ZINC03229463 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4104 0.9026 -0.3933 C 0 0 0 0 0 0 -0.2540 1.3975 0.8755 C 0 0 0 0 0 0 -1.5365 1.9785 0.8204 C 0 0 0 0 0 0 -2.1643 2.4406 1.9964 C 0 0 0 0 0 0 -1.5196 2.3290 3.2526 C 0 0 0 0 0 0 -0.2226 1.7345 3.2837 C 0 0 0 0 0 0 0.4053 1.2732 2.1133 C 0 0 0 0 0 0 0.3786 1.6986 4.9387 S 0 0 0 0 0 0 -1.1313 2.4755 5.4465 C 0 0 0 0 0 0 -2.0231 2.7412 4.4880 N 0 0 0 0 0 0 -1.4934 2.8355 6.7621 N 0 0 0 0 0 0 -0.7971 2.6709 7.8976 C 0 0 0 0 0 0 0.3585 2.2499 7.9559 O 0 0 0 0 0 0 -1.5034 3.1424 9.1469 C 0 0 0 0 0 0 -2.8983 2.9221 9.2676 C 0 0 0 0 0 0 -3.6038 3.3406 10.4101 C 0 0 0 0 0 0 -2.9213 3.9850 11.4539 C 0 0 0 0 0 0 -1.5346 4.1944 11.3612 C 0 0 0 0 0 0 -0.8064 3.7646 10.2278 C 0 0 0 0 0 0 0.5274 3.9676 10.1837 N 0 0 0 0 0 0 1.6741 3.8129 11.4576 S 0 0 0 0 0 0 2.9736 3.6634 10.7880 O 0 0 0 0 0 0 1.4110 4.9079 12.4029 O 0 0 0 0 0 0 1.3074 2.2659 12.2588 C 0 0 0 0 0 0 1.6594 1.0202 11.8110 C 0 0 0 0 0 0 1.2032 -0.0260 12.6687 C 0 0 0 0 0 0 0.5085 0.4421 13.7555 C 0 0 0 0 0 0 0.4005 2.1854 13.7460 S 0 0 0 0 0 0 -3.5450 3.0653 1.9182 C 0 0 0 0 0 0 0.1452 -0.1391 -0.5766 H 0 0 0 0 0 0 1.4963 0.9728 -0.3207 H 0 0 0 0 0 0 0.0954 1.4926 -1.2547 H 0 0 0 0 0 0 -2.0416 2.0699 -0.1309 H 0 0 0 0 0 0 1.3877 0.8283 2.1772 H 0 0 0 0 0 0 -2.3976 3.2668 6.8547 H 0 0 0 0 0 0 -3.4463 2.4154 8.4862 H 0 0 0 0 0 0 -4.6681 3.1675 10.4869 H 0 0 0 0 0 0 -3.4573 4.3158 12.3318 H 0 0 0 0 0 0 -1.0386 4.6947 12.1802 H 0 0 0 0 0 0 0.9506 3.6240 9.3300 H 0 0 0 0 0 0 2.2217 0.8402 10.9059 H 0 0 0 0 0 0 1.3991 -1.0683 12.4595 H 0 0 0 0 0 0 0.0562 -0.1218 14.5592 H 0 0 0 0 0 0 -3.5166 4.0870 2.2986 H 0 0 0 0 0 0 -3.9210 3.0924 0.8954 H 0 0 0 0 0 0 -4.2493 2.4966 2.5262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03229463 > -1.87826 > 6.93486e-05 > 1 > ZINC03229463-3196 $$$$ ZINC03229899 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8937 4.9531 -5.0626 C 0 0 0 0 0 0 -1.4477 3.5943 -4.6861 C 0 0 0 0 0 0 -2.3584 2.9424 -5.5404 C 0 0 0 0 0 0 -2.8778 1.6811 -5.1883 C 0 0 0 0 0 0 -2.4866 1.0713 -3.9788 C 0 0 0 0 0 0 -1.5662 1.7147 -3.1165 C 0 0 0 0 0 0 -1.0590 2.9813 -3.4776 C 0 0 0 0 0 0 -1.1327 1.1761 -1.8743 N 0 0 0 0 0 0 -1.2365 -0.0719 -1.3839 C 0 0 0 0 0 0 -1.7545 -1.0154 -1.9748 O 0 0 0 0 0 0 -0.6519 -0.3111 0.0081 C 0 0 0 0 0 0 0.2484 1.1086 0.7208 S 0 0 0 0 0 0 0.7124 0.3705 2.2462 C 0 0 0 0 0 0 0.4392 -0.8517 2.7050 N 0 0 0 0 0 0 1.0326 -0.9218 3.9445 N 0 0 0 0 0 0 1.6188 0.2640 4.1398 C 0 0 0 0 0 0 1.4496 1.1224 3.0996 O 0 0 0 0 0 0 2.3936 0.7561 5.2796 C 0 0 0 0 0 0 2.9961 1.9718 5.4815 C 0 0 0 0 0 0 3.6154 1.9658 6.7208 N 0 0 0 0 0 0 4.1280 2.7501 7.0977 H 0 0 0 0 0 0 3.4302 0.7514 7.3497 C 0 0 0 0 0 0 2.6525 -0.0447 6.4538 C 0 0 0 0 0 0 2.3288 -1.3559 6.8860 C 0 0 0 0 0 0 2.7551 -1.8452 8.1378 C 0 0 0 0 0 0 3.5201 -1.0335 8.9957 C 0 0 0 0 0 0 3.8598 0.2725 8.5996 C 0 0 0 0 0 0 -3.8626 0.9821 -6.1028 C 0 0 0 0 0 0 -1.5278 5.7426 -4.6589 H 0 0 0 0 0 0 0.1147 5.0858 -4.6696 H 0 0 0 0 0 0 -0.8488 5.0688 -6.1459 H 0 0 0 0 0 0 -2.6622 3.4112 -6.4656 H 0 0 0 0 0 0 -2.9118 0.1114 -3.7279 H 0 0 0 0 0 0 -0.3623 3.4906 -2.8279 H 0 0 0 0 0 0 -0.6282 1.8073 -1.2693 H 0 0 0 0 0 0 -1.4679 -0.5906 0.6754 H 0 0 0 0 0 0 0.0202 -1.1684 -0.0476 H 0 0 0 0 0 0 3.0250 2.8345 4.8299 H 0 0 0 0 0 0 1.7424 -1.9974 6.2442 H 0 0 0 0 0 0 2.4924 -2.8499 8.4397 H 0 0 0 0 0 0 3.8443 -1.4139 9.9546 H 0 0 0 0 0 0 4.4464 0.8983 9.2546 H 0 0 0 0 0 0 -4.8843 1.2297 -5.8144 H 0 0 0 0 0 0 -3.7146 1.2819 -7.1405 H 0 0 0 0 0 0 -3.7425 -0.1004 -6.0460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03229899 > -5.35987 > 0.000112377 > 1 > ZINC03229899-3197 $$$$ ZINC03230801 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.0163 8.4445 0.5453 C 0 0 0 0 0 0 -3.3272 9.6717 0.5405 C 0 0 0 0 0 0 -1.9540 9.7045 0.2344 C 0 0 0 0 0 0 -1.2661 8.5120 -0.0683 C 0 0 0 0 0 0 -1.9518 7.2747 -0.0606 C 0 0 0 0 0 0 -3.3314 7.2500 0.2508 C 0 0 0 0 0 0 -1.2134 6.0831 -0.2927 N 0 0 0 0 0 0 -1.6273 4.9747 -0.9270 C 0 0 0 0 0 0 -2.7182 4.8820 -1.4874 O 0 0 0 0 0 0 -0.6613 3.8610 -1.0230 C 0 0 0 0 0 0 -0.6146 2.8176 -1.9214 C 0 0 0 0 0 0 0.4715 1.9369 -1.6530 C 0 0 0 0 0 0 1.2059 2.3007 -0.5848 C 0 0 0 0 0 0 0.6192 3.7403 0.1851 S 0 0 0 0 0 0 2.3345 1.4070 -0.2684 C 0 0 0 0 0 0 2.1377 0.2575 -1.2930 C 0 0 0 0 0 0 0.9989 0.6880 -2.2652 C 0 0 0 0 0 0 0.0374 8.5663 -0.3788 N 0 0 0 0 0 0 1.3216 8.3191 0.7231 S 0 0 0 0 0 0 1.2713 6.8833 1.0373 O 0 0 0 0 0 0 2.5014 8.9380 0.1054 O 0 0 0 0 0 0 0.9050 9.2235 2.1980 C 0 0 0 0 0 0 0.2501 8.7326 3.2966 C 0 0 0 0 0 0 0.0447 9.7214 4.3057 C 0 0 0 0 0 0 0.5454 10.9500 3.9557 C 0 0 0 0 0 0 1.2810 10.9165 2.3719 S 0 0 0 0 0 0 -5.0709 8.4155 0.7792 H 0 0 0 0 0 0 -3.8519 10.5882 0.7686 H 0 0 0 0 0 0 -1.4314 10.6505 0.2282 H 0 0 0 0 0 0 -3.8736 6.3154 0.2747 H 0 0 0 0 0 0 -0.2568 6.0822 0.0435 H 0 0 0 0 0 0 -1.3120 2.6737 -2.7339 H 0 0 0 0 0 0 2.2896 1.0530 0.7621 H 0 0 0 0 0 0 3.2837 1.9222 -0.4200 H 0 0 0 0 0 0 1.8280 -0.6424 -0.7603 H 0 0 0 0 0 0 3.0603 0.0142 -1.8209 H 0 0 0 0 0 0 0.2291 -0.0799 -2.3483 H 0 0 0 0 0 0 1.3905 0.8830 -3.2641 H 0 0 0 0 0 0 0.2468 8.0852 -1.2380 H 0 0 0 0 0 0 -0.0815 7.7092 3.3975 H 0 0 0 0 0 0 -0.4558 9.4984 5.2376 H 0 0 0 0 0 0 0.5310 11.8695 4.5244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03230801 > -4.02941 > 0.000161511 > 1 > ZINC03230801-3198 $$$$ ZINC03230806 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0631 7.1149 -0.3522 C 0 0 0 0 0 0 -0.5516 5.7999 -0.1293 O 0 0 0 0 0 0 -1.9180 5.6020 -0.1223 C 0 0 0 0 0 0 -2.8674 6.6363 -0.3263 C 0 0 0 0 0 0 -4.2471 6.3529 -0.3013 C 0 0 0 0 0 0 -4.6837 5.0390 -0.0508 C 0 0 0 0 0 0 -3.7560 4.0042 0.1557 C 0 0 0 0 0 0 -2.3706 4.2804 0.0978 C 0 0 0 0 0 0 -1.3710 3.2913 0.2837 N 0 0 0 0 0 0 -1.4415 1.9639 0.0898 C 0 0 0 0 0 0 -2.4682 1.3699 -0.2368 O 0 0 0 0 0 0 -0.2008 1.1957 0.3293 C 0 0 0 0 0 0 -0.0314 -0.1611 0.4981 C 0 0 0 0 0 0 1.3373 -0.5042 0.6882 C 0 0 0 0 0 0 2.1664 0.5563 0.6569 C 0 0 0 0 0 0 1.3404 2.0567 0.3815 S 0 0 0 0 0 0 3.5941 0.2383 0.8409 C 0 0 0 0 0 0 3.5809 -1.3136 0.8796 C 0 0 0 0 0 0 2.0908 -1.7675 0.9093 C 0 0 0 0 0 0 -6.4307 4.6579 -0.0338 S 0 0 0 0 0 0 -6.6644 3.6459 1.0083 O 0 0 0 0 0 0 -7.1733 5.9292 -0.0129 O 0 0 0 0 0 0 -6.6862 3.8877 -1.6304 C 0 0 0 0 0 0 -7.1069 4.6683 -2.7259 C 0 0 0 0 0 0 -7.2734 4.0648 -3.9890 C 0 0 0 0 0 0 -7.0128 2.6886 -4.1518 C 0 0 0 0 0 0 -6.5869 1.9127 -3.0543 C 0 0 0 0 0 0 -6.4220 2.5125 -1.7897 C 0 0 0 0 0 0 -0.3646 7.4921 -1.3304 H 0 0 0 0 0 0 -0.4028 7.8037 0.4224 H 0 0 0 0 0 0 1.0265 7.1028 -0.3264 H 0 0 0 0 0 0 -2.5650 7.6565 -0.5053 H 0 0 0 0 0 0 -4.9724 7.1386 -0.4586 H 0 0 0 0 0 0 -4.1318 3.0123 0.3582 H 0 0 0 0 0 0 -0.4509 3.6588 0.4757 H 0 0 0 0 0 0 -0.8320 -0.8866 0.4879 H 0 0 0 0 0 0 3.9621 0.6595 1.7771 H 0 0 0 0 0 0 4.2008 0.6246 0.0212 H 0 0 0 0 0 0 4.1491 -1.7096 1.7218 H 0 0 0 0 0 0 4.0494 -1.6945 -0.0287 H 0 0 0 0 0 0 1.8348 -2.2060 1.8744 H 0 0 0 0 0 0 1.8798 -2.5069 0.1360 H 0 0 0 0 0 0 -7.3049 5.7218 -2.5895 H 0 0 0 0 0 0 -7.6015 4.6565 -4.8315 H 0 0 0 0 0 0 -7.1404 2.2262 -5.1205 H 0 0 0 0 0 0 -6.3855 0.8583 -3.1803 H 0 0 0 0 0 0 -6.0937 1.9265 -0.9424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03230806 > 33.9146 > 5.42408e-05 > 1 > ZINC03230806-3199 $$$$ ZINC03230819 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.8342 -0.8561 -1.9080 C 0 0 0 0 0 0 1.8137 -0.2114 -1.1602 O 0 0 0 0 0 0 2.0408 1.0812 -0.7298 C 0 0 0 0 0 0 3.2206 1.8165 -1.0065 C 0 0 0 0 0 0 3.3650 3.1365 -0.5364 C 0 0 0 0 0 0 2.3384 3.7345 0.2173 C 0 0 0 0 0 0 1.1643 3.0127 0.4985 C 0 0 0 0 0 0 1.0144 1.6942 0.0209 C 0 0 0 0 0 0 -0.0981 0.9857 0.2619 N 0 0 0 0 0 0 -1.7222 1.4872 0.0216 S 0 0 0 0 0 0 -2.4969 0.2398 -0.0435 O 0 0 0 0 0 0 -1.9912 2.5112 1.0419 O 0 0 0 0 0 0 -1.6754 2.2402 -1.6036 C 0 0 0 0 0 0 -1.4894 3.6291 -1.7295 C 0 0 0 0 0 0 -1.4227 4.2123 -3.0103 C 0 0 0 0 0 0 -1.5360 3.4051 -4.1698 C 0 0 0 0 0 0 -1.7387 2.0142 -4.0275 C 0 0 0 0 0 0 -1.8015 1.4297 -2.7469 C 0 0 0 0 0 0 -1.4971 3.9272 -5.4901 N 0 0 0 0 0 0 -0.9598 5.0783 -5.9324 C 0 0 0 0 0 0 -0.3189 5.8559 -5.2280 O 0 0 0 0 0 0 -1.0936 5.3524 -7.3794 C 0 0 0 0 0 0 -0.3921 6.2353 -8.1707 C 0 0 0 0 0 0 -0.8443 6.2110 -9.5206 C 0 0 0 0 0 0 -1.8540 5.3458 -9.7333 C 0 0 0 0 0 0 -2.3400 4.5024 -8.2975 S 0 0 0 0 0 0 -2.3575 5.3024 -11.1183 C 0 0 0 0 0 0 -1.5459 6.4386 -11.7968 C 0 0 0 0 0 0 -0.4774 6.9251 -10.7728 C 0 0 0 0 0 0 3.7570 -0.9419 -1.3326 H 0 0 0 0 0 0 2.5106 -1.8653 -2.1629 H 0 0 0 0 0 0 3.0370 -0.3298 -2.8418 H 0 0 0 0 0 0 4.0301 1.3926 -1.5799 H 0 0 0 0 0 0 4.2668 3.6913 -0.7530 H 0 0 0 0 0 0 2.4503 4.7452 0.5826 H 0 0 0 0 0 0 0.3844 3.4747 1.0869 H 0 0 0 0 0 0 0.0245 0.0175 0.0072 H 0 0 0 0 0 0 -1.3957 4.2392 -0.8429 H 0 0 0 0 0 0 -1.2892 5.2820 -3.0804 H 0 0 0 0 0 0 -1.8372 1.3813 -4.8974 H 0 0 0 0 0 0 -1.9450 0.3651 -2.6317 H 0 0 0 0 0 0 -1.8944 3.3464 -6.2109 H 0 0 0 0 0 0 0.4044 6.8759 -7.8203 H 0 0 0 0 0 0 -3.4323 5.4825 -11.1611 H 0 0 0 0 0 0 -2.1470 4.3334 -11.5720 H 0 0 0 0 0 0 -2.2188 7.2657 -12.0264 H 0 0 0 0 0 0 -1.0991 6.1202 -12.7391 H 0 0 0 0 0 0 -0.5055 8.0079 -10.6459 H 0 0 0 0 0 0 0.5272 6.6491 -11.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03230819 > 6.70814 > 6.55357e-05 > 1 > ZINC03230819-3200 $$$$ ZINC03231887 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.3598 1.4318 -0.4097 C 0 0 0 0 0 0 -4.9812 0.5878 -1.3536 C 0 0 0 0 0 0 -4.5436 -0.7490 -1.5181 C 0 0 0 0 0 0 -3.4649 -1.2223 -0.7397 C 0 0 0 0 0 0 -2.8414 -0.3734 0.1939 C 0 0 0 0 0 0 -3.2868 0.9508 0.3667 C 0 0 0 0 0 0 -1.4472 -0.9661 1.1519 S 0 0 0 0 0 0 -1.3729 -2.4324 1.0822 O 0 0 0 0 0 0 -1.4040 -0.2528 2.4360 O 0 0 0 0 0 0 -0.0795 -0.3743 0.2839 N 0 0 0 0 0 0 0.1916 -0.4445 -1.0309 C 0 0 0 0 0 0 -0.2499 -1.5267 -1.8245 C 0 0 0 0 0 0 0.0377 -1.5624 -3.2024 C 0 0 0 0 0 0 0.7791 -0.5236 -3.7946 C 0 0 0 0 0 0 1.2370 0.5486 -3.0064 C 0 0 0 0 0 0 0.9472 0.5867 -1.6284 C 0 0 0 0 0 0 1.1309 -0.5649 -5.4820 Cl 0 0 0 0 0 0 -5.1653 -1.6534 -2.5404 C 0 0 0 0 0 0 -4.4998 -2.5083 -3.1248 O 0 0 0 0 0 0 -6.4836 -1.5140 -2.7265 N 0 0 0 0 0 0 -7.1580 -2.3252 -3.6313 N 0 0 0 0 0 0 -8.5367 -2.3310 -3.7346 C 0 0 0 0 0 0 -9.2617 -3.1429 -4.5253 C 0 0 0 0 0 0 -8.6612 -4.2065 -5.4353 C 0 0 0 0 0 0 -9.2942 -5.5822 -5.1672 C 0 0 0 0 0 0 -10.8285 -5.5259 -5.2554 C 0 0 0 0 0 0 -11.4008 -4.4584 -4.3080 C 0 0 0 0 0 0 -10.7786 -3.0772 -4.5731 C 0 0 0 0 0 0 -4.6982 2.4511 -0.2878 H 0 0 0 0 0 0 -5.7848 0.9826 -1.9594 H 0 0 0 0 0 0 -3.1071 -2.2354 -0.8606 H 0 0 0 0 0 0 -2.7972 1.5880 1.0891 H 0 0 0 0 0 0 0.4449 0.2985 0.8180 H 0 0 0 0 0 0 -0.8025 -2.3463 -1.3897 H 0 0 0 0 0 0 -0.3081 -2.3902 -3.8042 H 0 0 0 0 0 0 1.8104 1.3423 -3.4620 H 0 0 0 0 0 0 1.3044 1.4200 -1.0411 H 0 0 0 0 0 0 -7.0386 -0.8510 -2.2082 H 0 0 0 0 0 0 -6.5864 -3.0166 -4.1081 H 0 0 0 0 0 0 -9.0263 -1.5953 -3.1118 H 0 0 0 0 0 0 -8.8462 -3.9122 -6.4690 H 0 0 0 0 0 0 -7.5794 -4.2703 -5.3228 H 0 0 0 0 0 0 -8.9995 -5.9292 -4.1757 H 0 0 0 0 0 0 -8.9069 -6.3144 -5.8766 H 0 0 0 0 0 0 -11.2512 -6.5023 -5.0152 H 0 0 0 0 0 0 -11.1284 -5.3045 -6.2807 H 0 0 0 0 0 0 -11.2092 -4.7500 -3.2743 H 0 0 0 0 0 0 -12.4846 -4.4056 -4.4169 H 0 0 0 0 0 0 -11.1544 -2.3505 -3.8519 H 0 0 0 0 0 0 -11.0756 -2.7209 -5.5602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03231887 > -4.70601 > 0.00010814 > 1 > ZINC03231887-3201 $$$$ ZINC03232102 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9008 4.3450 -0.0236 C 0 0 0 0 0 0 1.3631 3.1960 -0.7488 N 0 0 0 0 0 0 0.6137 3.5431 -1.9541 C 0 0 0 0 0 0 1.5381 1.9147 -0.3314 C 0 0 0 0 0 0 1.9922 1.6300 0.9777 C 0 0 0 0 0 0 2.1742 0.3033 1.4126 C 0 0 0 0 0 0 1.9007 -0.7785 0.5444 C 0 0 0 0 0 0 1.4564 -0.5017 -0.7639 C 0 0 0 0 0 0 1.2743 0.8261 -1.1950 C 0 0 0 0 0 0 2.0699 -2.1455 0.8958 N 0 0 0 0 0 0 2.2625 -2.7172 2.0980 C 0 0 0 0 0 0 2.3218 -2.1055 3.1608 O 0 0 0 0 0 0 2.4067 -4.2388 2.1180 C 0 0 0 0 0 0 2.1505 -5.0581 0.5064 S 0 0 0 0 0 0 2.4039 -6.7173 1.0261 C 0 0 0 0 0 0 2.7112 -7.1794 2.2389 N 0 0 0 0 0 0 2.7964 -8.5459 2.1024 N 0 0 0 0 0 0 2.5343 -8.8048 0.8170 C 0 0 0 0 0 0 2.2789 -7.6869 0.0873 O 0 0 0 0 0 0 2.4846 -10.0817 0.1039 C 0 0 0 0 0 0 2.2155 -10.3495 -1.2144 C 0 0 0 0 0 0 2.2863 -11.7180 -1.4183 N 0 0 0 0 0 0 2.1265 -12.1631 -2.3106 H 0 0 0 0 0 0 2.6016 -12.3679 -0.2424 C 0 0 0 0 0 0 2.7350 -11.3491 0.7504 C 0 0 0 0 0 0 3.0616 -11.7783 2.0619 C 0 0 0 0 0 0 3.2446 -13.1429 2.3663 C 0 0 0 0 0 0 3.1055 -14.1201 1.3635 C 0 0 0 0 0 0 2.7821 -13.7306 0.0514 C 0 0 0 0 0 0 2.9255 4.1549 0.2989 H 0 0 0 0 0 0 1.9235 5.2450 -0.6393 H 0 0 0 0 0 0 1.2955 4.5561 0.8588 H 0 0 0 0 0 0 -0.3035 2.9567 -2.0227 H 0 0 0 0 0 0 0.3203 4.5936 -1.9660 H 0 0 0 0 0 0 1.2136 3.3514 -2.8446 H 0 0 0 0 0 0 2.2021 2.4229 1.6784 H 0 0 0 0 0 0 2.5297 0.1478 2.4194 H 0 0 0 0 0 0 1.2468 -1.3056 -1.4536 H 0 0 0 0 0 0 0.9382 0.9902 -2.2068 H 0 0 0 0 0 0 2.0013 -2.8117 0.1402 H 0 0 0 0 0 0 3.4031 -4.4807 2.4895 H 0 0 0 0 0 0 1.6934 -4.6391 2.8396 H 0 0 0 0 0 0 1.9800 -9.6616 -2.0150 H 0 0 0 0 0 0 3.1735 -11.0460 2.8484 H 0 0 0 0 0 0 3.4932 -13.4394 3.3762 H 0 0 0 0 0 0 3.2470 -15.1652 1.6026 H 0 0 0 0 0 0 2.6745 -14.4771 -0.7206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03232102 > -8.58788 > 7.06746e-05 > 1 > ZINC03232102-3202 $$$$ ZINC03233658 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.0781 -1.0541 -6.1938 C 0 0 0 0 0 0 8.0704 0.2372 -5.8089 C 0 0 0 0 0 0 8.8299 1.2760 -6.4559 C 0 0 0 0 0 0 9.4999 1.1952 -7.6528 C 0 0 0 0 0 0 10.1725 2.4019 -8.0081 C 0 0 0 0 0 0 10.0163 3.3931 -7.0758 C 0 0 0 0 0 0 9.0387 2.8627 -5.7361 S 0 0 0 0 0 0 7.2951 0.6847 -4.7488 N 0 0 0 0 0 0 6.4733 -0.1402 -3.9884 N 0 0 0 0 0 0 5.6965 0.3712 -3.0275 C 0 0 0 0 0 0 5.6843 1.5699 -2.7480 O 0 0 0 0 0 0 4.8761 -0.6149 -2.2518 C 0 0 0 0 0 0 4.2777 -1.7318 -2.8838 C 0 0 0 0 0 0 3.4799 -2.6286 -2.1433 C 0 0 0 0 0 0 3.2621 -2.4073 -0.7690 C 0 0 0 0 0 0 3.8411 -1.2861 -0.1438 C 0 0 0 0 0 0 4.6510 -0.3982 -0.8750 C 0 0 0 0 0 0 3.5480 -0.9850 1.5979 S 0 0 0 0 0 0 4.7221 -0.2968 2.1540 O 0 0 0 0 0 0 3.0509 -2.2281 2.2064 O 0 0 0 0 0 0 2.2341 0.1491 1.5928 N 0 0 0 0 0 0 0.8658 -0.3221 1.3040 C 0 0 0 0 0 0 0.4413 0.0334 -0.1318 C 0 0 0 0 0 0 0.6022 1.5347 -0.3982 C 0 0 0 0 0 0 2.0510 1.9560 -0.1257 C 0 0 0 0 0 0 2.4906 1.5749 1.3009 C 0 0 0 0 0 0 8.6840 -1.3839 -7.0244 H 0 0 0 0 0 0 7.4929 -1.8146 -5.7021 H 0 0 0 0 0 0 9.5307 0.3227 -8.2879 H 0 0 0 0 0 0 10.7403 2.4964 -8.9227 H 0 0 0 0 0 0 10.4145 4.3976 -7.0880 H 0 0 0 0 0 0 7.2879 1.6668 -4.4879 H 0 0 0 0 0 0 6.5354 -1.1277 -4.1761 H 0 0 0 0 0 0 4.4129 -1.9017 -3.9429 H 0 0 0 0 0 0 3.0273 -3.4814 -2.6293 H 0 0 0 0 0 0 2.6490 -3.0833 -0.1903 H 0 0 0 0 0 0 5.0854 0.4559 -0.3734 H 0 0 0 0 0 0 0.1838 0.1402 2.0185 H 0 0 0 0 0 0 0.7939 -1.3978 1.4693 H 0 0 0 0 0 0 -0.5956 -0.2634 -0.2932 H 0 0 0 0 0 0 1.0359 -0.5336 -0.8484 H 0 0 0 0 0 0 0.3293 1.7680 -1.4278 H 0 0 0 0 0 0 -0.0748 2.1000 0.2434 H 0 0 0 0 0 0 2.7093 1.4937 -0.8600 H 0 0 0 0 0 0 2.1574 3.0322 -0.2665 H 0 0 0 0 0 0 1.9438 2.1766 2.0275 H 0 0 0 0 0 0 3.5457 1.8082 1.4499 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03233658 > -5.25768 > 6.17931e-05 > 1 > ZINC03233658-3203 $$$$ ZINC03233685 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8985 -0.0068 -0.6420 C 0 0 0 0 0 0 2.7102 1.2312 -0.1442 C 0 0 0 0 0 0 1.4161 1.8245 0.0735 C 0 0 0 0 0 0 0.1939 1.1985 0.0232 C 0 0 0 0 0 0 -0.9028 2.0766 0.2699 C 0 0 0 0 0 0 -0.5097 3.3683 0.5000 C 0 0 0 0 0 0 1.2214 3.5345 0.4158 S 0 0 0 0 0 0 3.7713 2.0437 0.2290 N 0 0 0 0 0 0 5.1069 1.6722 0.1184 N 0 0 0 0 0 0 6.0771 2.4782 0.5631 C 0 0 0 0 0 0 5.8508 3.5819 1.0588 O 0 0 0 0 0 0 7.4805 1.9899 0.3622 C 0 0 0 0 0 0 7.8093 0.6199 0.5045 C 0 0 0 0 0 0 9.1402 0.1842 0.3379 C 0 0 0 0 0 0 10.1544 1.1162 0.0416 C 0 0 0 0 0 0 9.8325 2.4818 -0.0814 C 0 0 0 0 0 0 8.5037 2.9191 0.0730 C 0 0 0 0 0 0 11.1258 3.6733 -0.4350 S 0 0 0 0 0 0 12.3061 2.9495 -0.9299 O 0 0 0 0 0 0 10.5426 4.7868 -1.1972 O 0 0 0 0 0 0 11.5296 4.2840 1.1290 N 0 0 0 0 0 0 10.6451 5.2243 1.8234 C 0 0 0 0 0 0 10.6540 4.7684 3.2838 C 0 0 0 0 0 0 12.0193 4.1048 3.4440 C 0 0 0 0 0 0 12.2615 3.4488 2.0832 C 0 0 0 0 0 0 3.8767 -0.4366 -0.7868 H 0 0 0 0 0 0 2.0606 -0.6272 -0.9227 H 0 0 0 0 0 0 0.0436 0.1481 -0.1758 H 0 0 0 0 0 0 -1.9272 1.7324 0.2680 H 0 0 0 0 0 0 -1.1246 4.2318 0.7100 H 0 0 0 0 0 0 3.6069 2.9666 0.6212 H 0 0 0 0 0 0 5.2901 0.7986 -0.3476 H 0 0 0 0 0 0 7.0476 -0.1053 0.7548 H 0 0 0 0 0 0 9.3859 -0.8630 0.4438 H 0 0 0 0 0 0 11.1784 0.7956 -0.0867 H 0 0 0 0 0 0 8.2751 3.9705 -0.0331 H 0 0 0 0 0 0 11.0531 6.2302 1.7166 H 0 0 0 0 0 0 9.6417 5.2263 1.3975 H 0 0 0 0 0 0 9.8630 4.0344 3.4452 H 0 0 0 0 0 0 10.4962 5.5906 3.9826 H 0 0 0 0 0 0 12.0524 3.3927 4.2691 H 0 0 0 0 0 0 12.7803 4.8652 3.6258 H 0 0 0 0 0 0 11.8560 2.4367 2.0662 H 0 0 0 0 0 0 13.3182 3.3956 1.8170 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03233685 > 2.31689 > 7.80911e-05 > 1 > ZINC03233685-3204 $$$$ ZINC03234083 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9101 9.7833 -2.2598 C 0 0 0 0 0 0 -3.6372 10.4700 -3.4554 C 0 0 0 0 0 0 -3.3450 9.7498 -4.6273 C 0 0 0 0 0 0 -3.3182 8.3393 -4.6177 C 0 0 0 0 0 0 -3.5687 7.6372 -3.4031 C 0 0 0 0 0 0 -3.8769 8.3763 -2.2356 C 0 0 0 0 0 0 -3.5090 6.1340 -3.3279 C 0 0 0 0 0 0 -3.9159 5.4220 -4.2487 O 0 0 0 0 0 0 -2.9001 5.6305 -2.2485 N 0 0 0 0 0 0 -2.6635 4.2640 -2.1394 N 0 0 0 0 0 0 -1.5607 3.7450 -1.4813 C 0 0 0 0 0 0 -0.6996 4.4756 -0.7426 C 0 0 0 0 0 0 0.5337 3.9062 -0.0628 C 0 0 0 0 0 0 0.5484 2.3683 -0.0500 C 0 0 0 0 0 0 0.0743 1.7967 -1.3921 C 0 0 0 0 0 0 -1.3595 2.2545 -1.7085 C 0 0 0 0 0 0 -3.0364 7.7031 -5.7689 N 0 0 0 0 0 0 -1.4804 7.5840 -6.4820 S 0 0 0 0 0 0 -1.6054 6.5624 -7.5309 O 0 0 0 0 0 0 -1.0455 8.9579 -6.7727 O 0 0 0 0 0 0 -0.4346 6.9175 -5.2040 C 0 0 0 0 0 0 -0.1854 5.5913 -4.9681 C 0 0 0 0 0 0 0.6605 5.3793 -3.8382 C 0 0 0 0 0 0 1.0402 6.5494 -3.2308 C 0 0 0 0 0 0 0.3595 7.9412 -4.0370 S 0 0 0 0 0 0 -4.1455 10.3374 -1.3619 H 0 0 0 0 0 0 -3.6575 11.5501 -3.4795 H 0 0 0 0 0 0 -3.1405 10.2873 -5.5435 H 0 0 0 0 0 0 -4.0977 7.8678 -1.3081 H 0 0 0 0 0 0 -2.5085 6.2132 -1.5253 H 0 0 0 0 0 0 -3.1855 3.6873 -2.7921 H 0 0 0 0 0 0 -0.8368 5.5394 -0.6237 H 0 0 0 0 0 0 1.4089 4.2826 -0.5932 H 0 0 0 0 0 0 0.5934 4.2875 0.9571 H 0 0 0 0 0 0 -0.1059 2.0045 0.7437 H 0 0 0 0 0 0 1.5493 2.0056 0.1877 H 0 0 0 0 0 0 0.1222 0.7072 -1.3779 H 0 0 0 0 0 0 0.7479 2.1249 -2.1848 H 0 0 0 0 0 0 -1.6202 1.9839 -2.7328 H 0 0 0 0 0 0 -2.0548 1.7238 -1.0565 H 0 0 0 0 0 0 -3.4696 6.7888 -5.8143 H 0 0 0 0 0 0 -0.5875 4.7844 -5.5639 H 0 0 0 0 0 0 0.9509 4.3895 -3.5139 H 0 0 0 0 0 0 1.6778 6.6813 -2.3678 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC03234083 > 4.95007 > 0.000161254 > 1 > ZINC03234083-3205 $$$$ ZINC03234868 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -11.7145 -4.9084 2.6432 C 0 0 0 0 0 0 -10.5805 -4.3592 1.8027 C 0 0 0 0 0 0 -10.0235 -3.0996 2.1012 C 0 0 0 0 0 0 -8.9661 -2.5902 1.3234 C 0 0 0 0 0 0 -8.4500 -3.3383 0.2429 C 0 0 0 0 0 0 -9.0136 -4.5962 -0.0557 C 0 0 0 0 0 0 -10.0713 -5.1064 0.7217 C 0 0 0 0 0 0 -7.4488 -2.8735 -0.5277 N 0 0 0 0 0 0 -6.3300 -2.0817 -0.2933 C 0 0 0 0 0 0 -6.0269 -1.5033 0.8732 N 0 0 0 0 0 0 -4.8499 -0.7721 0.8036 N 0 0 0 0 0 0 -4.2945 -0.8220 -0.4123 C 0 0 0 0 0 0 -5.1831 -1.7811 -1.5880 S 0 0 0 0 0 0 -2.7964 -0.0143 -0.8720 S 0 0 0 0 0 0 -2.3481 0.7198 0.7419 C 0 0 0 0 0 0 -1.0449 1.5202 0.7438 C 0 0 0 0 0 0 -0.5733 1.8855 1.8170 O 0 0 0 0 0 0 -0.4850 1.7634 -0.4539 N 0 0 0 0 0 0 0.7063 2.4704 -0.7656 C 0 0 0 0 0 0 1.3333 2.1737 -1.9929 C 0 0 0 0 0 0 2.5061 2.8502 -2.3746 C 0 0 0 0 0 0 3.0572 3.8379 -1.5369 C 0 0 0 0 0 0 2.4345 4.1611 -0.3078 C 0 0 0 0 0 0 1.2560 3.4751 0.0661 C 0 0 0 0 0 0 2.9773 5.2157 0.5955 C 0 0 0 0 0 0 2.4100 5.5991 1.6164 O 0 0 0 0 0 0 4.3142 5.8484 0.2245 C 0 0 0 0 0 0 -12.3349 -4.1014 3.0343 H 0 0 0 0 0 0 -12.3532 -5.5677 2.0549 H 0 0 0 0 0 0 -11.3174 -5.4754 3.4854 H 0 0 0 0 0 0 -10.4024 -2.5158 2.9273 H 0 0 0 0 0 0 -8.5610 -1.6190 1.5666 H 0 0 0 0 0 0 -8.6382 -5.1879 -0.8774 H 0 0 0 0 0 0 -10.4878 -6.0745 0.4847 H 0 0 0 0 0 0 -7.4146 -3.3150 -1.4321 H 0 0 0 0 0 0 -2.2599 -0.0740 1.4848 H 0 0 0 0 0 0 -3.1497 1.3803 1.0745 H 0 0 0 0 0 0 -0.9601 1.3150 -1.2236 H 0 0 0 0 0 0 0.9250 1.4184 -2.6487 H 0 0 0 0 0 0 2.9835 2.6111 -3.3139 H 0 0 0 0 0 0 3.9560 4.3422 -1.8598 H 0 0 0 0 0 0 0.7773 3.7371 0.9996 H 0 0 0 0 0 0 4.2262 6.4002 -0.7107 H 0 0 0 0 0 0 4.6280 6.5418 1.0045 H 0 0 0 0 0 0 5.0809 5.0817 0.1185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03234868 > -10.9937 > 7.84049e-05 > 1 > ZINC03234868-3206 $$$$ ZINC03234904 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.4773 3.5103 -1.4062 C 0 0 0 0 0 0 9.2303 2.9367 -0.7659 C 0 0 0 0 0 0 7.9576 3.2695 -1.2713 C 0 0 0 0 0 0 6.7979 2.7331 -0.6796 C 0 0 0 0 0 0 6.8991 1.8528 0.4196 C 0 0 0 0 0 0 8.1745 1.5263 0.9256 C 0 0 0 0 0 0 9.3349 2.0624 0.3345 C 0 0 0 0 0 0 5.8093 1.3338 1.0155 N 0 0 0 0 0 0 4.5550 0.9345 0.5677 C 0 0 0 0 0 0 4.1081 1.0630 -0.6857 N 0 0 0 0 0 0 2.8172 0.5766 -0.8328 N 0 0 0 0 0 0 2.3265 0.0900 0.3126 C 0 0 0 0 0 0 3.4215 0.1928 1.6845 S 0 0 0 0 0 0 0.7198 -0.6089 0.5064 S 0 0 0 0 0 0 0.1449 -0.5146 -1.2278 C 0 0 0 0 0 0 -1.2608 -1.0668 -1.4698 C 0 0 0 0 0 0 -1.6548 -1.2000 -2.6254 O 0 0 0 0 0 0 -1.9763 -1.3770 -0.3750 N 0 0 0 0 0 0 -3.2866 -1.9156 -0.2475 C 0 0 0 0 0 0 -4.2343 -1.9001 -1.2999 C 0 0 0 0 0 0 -5.5231 -2.4323 -1.1089 C 0 0 0 0 0 0 -5.8830 -2.9792 0.1354 C 0 0 0 0 0 0 -4.9530 -2.9904 1.1906 C 0 0 0 0 0 0 -3.6583 -2.4596 1.0079 C 0 0 0 0 0 0 -2.6785 -2.4884 2.1695 C 0 0 0 0 0 0 10.2816 4.4994 -1.8214 H 0 0 0 0 0 0 11.2824 3.6056 -0.6772 H 0 0 0 0 0 0 10.8183 2.8606 -2.2126 H 0 0 0 0 0 0 7.8615 3.9374 -2.1149 H 0 0 0 0 0 0 5.8333 3.0092 -1.0795 H 0 0 0 0 0 0 8.2796 0.8565 1.7661 H 0 0 0 0 0 0 10.3049 1.7973 0.7292 H 0 0 0 0 0 0 5.9888 1.0250 1.9571 H 0 0 0 0 0 0 0.1605 0.5245 -1.5584 H 0 0 0 0 0 0 0.8390 -1.0631 -1.8658 H 0 0 0 0 0 0 -1.4658 -1.2560 0.4867 H 0 0 0 0 0 0 -4.0000 -1.4779 -2.2652 H 0 0 0 0 0 0 -6.2357 -2.4170 -1.9206 H 0 0 0 0 0 0 -6.8728 -3.3874 0.2807 H 0 0 0 0 0 0 -5.2422 -3.4107 2.1428 H 0 0 0 0 0 0 -2.3990 -1.4749 2.4584 H 0 0 0 0 0 0 -3.1108 -2.9774 3.0428 H 0 0 0 0 0 0 -1.7764 -3.0360 1.8947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03234904 > -15.7895 > 9.78657e-05 > 1 > ZINC03234904-3207 $$$$ ZINC03234912 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.4418 -0.9520 -8.8540 C 0 0 0 0 0 0 4.2984 -1.2308 -7.8929 C 0 0 0 0 0 0 3.7239 -2.5187 -7.8898 C 0 0 0 0 0 0 2.6556 -2.8189 -7.0282 C 0 0 0 0 0 0 2.1511 -1.8312 -6.1662 C 0 0 0 0 0 0 2.7175 -0.5392 -6.1493 C 0 0 0 0 0 0 3.8023 -0.2326 -7.0126 C 0 0 0 0 0 0 4.4215 1.1624 -6.9908 C 0 0 0 0 0 0 2.2094 0.4132 -5.3437 N 0 0 0 0 0 0 1.7164 0.4213 -4.0444 C 0 0 0 0 0 0 1.5404 -0.6623 -3.2815 N 0 0 0 0 0 0 1.0324 -0.3431 -2.0306 N 0 0 0 0 0 0 0.8433 0.9728 -1.8822 C 0 0 0 0 0 0 1.2769 1.9413 -3.2843 S 0 0 0 0 0 0 0.2121 1.7443 -0.4281 S 0 0 0 0 0 0 0.0359 0.2684 0.6377 C 0 0 0 0 0 0 -0.4963 0.5485 2.0442 C 0 0 0 0 0 0 -0.5208 -0.3686 2.8605 O 0 0 0 0 0 0 -0.9018 1.8063 2.2935 N 0 0 0 0 0 0 -1.4365 2.3823 3.4781 C 0 0 0 0 0 0 -1.5091 3.7913 3.5302 C 0 0 0 0 0 0 -2.0378 4.4408 4.6625 C 0 0 0 0 0 0 -2.5056 3.6855 5.7537 C 0 0 0 0 0 0 -2.4464 2.2802 5.7085 C 0 0 0 0 0 0 -1.9178 1.6290 4.5769 C 0 0 0 0 0 0 6.3721 -0.8017 -8.3057 H 0 0 0 0 0 0 5.5932 -1.7822 -9.5444 H 0 0 0 0 0 0 5.2366 -0.0627 -9.4504 H 0 0 0 0 0 0 4.0976 -3.2869 -8.5516 H 0 0 0 0 0 0 2.2166 -3.8056 -7.0308 H 0 0 0 0 0 0 1.3196 -2.0767 -5.5220 H 0 0 0 0 0 0 4.4889 1.5452 -5.9724 H 0 0 0 0 0 0 5.4354 1.1793 -7.3860 H 0 0 0 0 0 0 3.8149 1.8490 -7.5810 H 0 0 0 0 0 0 2.3958 1.3402 -5.6879 H 0 0 0 0 0 0 -0.6362 -0.4446 0.1589 H 0 0 0 0 0 0 1.0053 -0.2221 0.7339 H 0 0 0 0 0 0 -0.7583 2.4351 1.5168 H 0 0 0 0 0 0 -1.1550 4.3890 2.7029 H 0 0 0 0 0 0 -2.0845 5.5196 4.6939 H 0 0 0 0 0 0 -2.9115 4.1822 6.6234 H 0 0 0 0 0 0 -2.8084 1.6963 6.5422 H 0 0 0 0 0 0 -1.8993 0.5498 4.5759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03234912 > -15.3161 > 9.63302e-05 > 1 > ZINC03234912-3208 $$$$ ZINC03234936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.6190 2.9034 0.6218 C 0 0 0 0 0 0 1.2882 2.5043 0.0102 C 0 0 0 0 0 0 0.7381 3.2878 -1.0251 C 0 0 0 0 0 0 -0.4954 2.9391 -1.6059 C 0 0 0 0 0 0 -1.1984 1.8041 -1.1557 C 0 0 0 0 0 0 -0.6444 1.0149 -0.1249 C 0 0 0 0 0 0 0.5916 1.3590 0.4628 C 0 0 0 0 0 0 1.1529 0.4903 1.5745 C 0 0 0 0 0 0 -2.3697 1.4891 -1.7401 N 0 0 0 0 0 0 -3.5503 0.9036 -1.2964 C 0 0 0 0 0 0 -3.7560 0.4199 -0.0672 N 0 0 0 0 0 0 -5.0315 -0.1054 0.0810 N 0 0 0 0 0 0 -5.7551 -0.0003 -1.0395 C 0 0 0 0 0 0 -4.9194 0.7611 -2.3860 S 0 0 0 0 0 0 -7.4169 -0.5566 -1.2244 S 0 0 0 0 0 0 -7.6950 -1.2274 0.4539 C 0 0 0 0 0 0 -9.0824 -1.8271 0.6911 C 0 0 0 0 0 0 -9.3390 -2.3026 1.7942 O 0 0 0 0 0 0 -9.9382 -1.7908 -0.3432 N 0 0 0 0 0 0 -11.2765 -2.2484 -0.4668 C 0 0 0 0 0 0 -12.0060 -2.8728 0.5737 C 0 0 0 0 0 0 -13.3307 -3.2931 0.3558 C 0 0 0 0 0 0 -13.9348 -3.0939 -0.8979 C 0 0 0 0 0 0 -13.2151 -2.4737 -1.9362 C 0 0 0 0 0 0 -11.8797 -2.0455 -1.7294 C 0 0 0 0 0 0 -11.1108 -1.4303 -2.6985 O 0 0 0 0 0 0 -11.6879 -1.2137 -3.9776 C 0 0 0 0 0 0 2.5042 3.1030 1.6873 H 0 0 0 0 0 0 3.3520 2.1066 0.4943 H 0 0 0 0 0 0 3.0191 3.8035 0.1545 H 0 0 0 0 0 0 1.2589 4.1646 -1.3806 H 0 0 0 0 0 0 -0.8948 3.5591 -2.3946 H 0 0 0 0 0 0 -1.1658 0.1344 0.2206 H 0 0 0 0 0 0 1.2830 1.0737 2.4861 H 0 0 0 0 0 0 0.4870 -0.3419 1.8045 H 0 0 0 0 0 0 2.1185 0.0755 1.2851 H 0 0 0 0 0 0 -2.4740 1.9016 -2.6526 H 0 0 0 0 0 0 -6.9541 -2.0010 0.6585 H 0 0 0 0 0 0 -7.5403 -0.4352 1.1873 H 0 0 0 0 0 0 -9.5698 -1.3657 -1.1841 H 0 0 0 0 0 0 -11.5752 -3.0419 1.5483 H 0 0 0 0 0 0 -13.8813 -3.7689 1.1545 H 0 0 0 0 0 0 -14.9523 -3.4174 -1.0635 H 0 0 0 0 0 0 -13.7127 -2.3383 -2.8837 H 0 0 0 0 0 0 -12.5619 -0.5639 -3.9161 H 0 0 0 0 0 0 -10.9586 -0.7236 -4.6225 H 0 0 0 0 0 0 -11.9680 -2.1546 -4.4533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03234936 > -17.8024 > 0.000101774 > 1 > ZINC03234936-3209 $$$$ ZINC03235379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.0962 7.6204 -0.9473 C 0 0 0 0 0 0 9.1464 7.0430 0.0472 C 0 0 0 0 0 0 9.3029 6.9505 1.4068 C 0 0 0 0 0 0 8.1899 6.3413 2.0586 C 0 0 0 0 0 0 7.1963 5.9644 1.1932 C 0 0 0 0 0 0 7.6122 6.3809 -0.4562 S 0 0 0 0 0 0 5.8917 5.3247 1.4704 C 0 0 0 0 0 0 5.4717 5.2909 2.6251 O 0 0 0 0 0 0 5.2714 4.7513 0.4233 N 0 0 0 0 0 0 4.0217 4.0770 0.3756 C 0 0 0 0 0 0 3.7895 3.2220 -0.7249 C 0 0 0 0 0 0 2.5672 2.5318 -0.8476 C 0 0 0 0 0 0 1.5682 2.7035 0.1281 C 0 0 0 0 0 0 1.7778 3.5651 1.2207 C 0 0 0 0 0 0 3.0012 4.2533 1.3437 C 0 0 0 0 0 0 0.0247 1.8063 -0.0302 S 0 0 0 0 0 0 -0.3438 1.7297 -1.4508 O 0 0 0 0 0 0 -0.9314 2.2590 0.9905 O 0 0 0 0 0 0 0.4461 0.1887 0.3917 N 0 0 0 0 0 0 1.1280 -0.2730 1.4549 C 0 0 0 0 0 0 1.7993 -1.5080 1.3498 C 0 0 0 0 0 0 2.5294 -2.0210 2.4396 C 0 0 0 0 0 0 2.5939 -1.3051 3.6601 C 0 0 0 0 0 0 1.9110 -0.0780 3.7619 C 0 0 0 0 0 0 1.1804 0.4351 2.6740 C 0 0 0 0 0 0 3.2830 -1.7297 4.7743 O 0 0 0 0 0 0 3.9774 -2.9662 4.7034 C 0 0 0 0 0 0 10.3931 6.8699 -1.6802 H 0 0 0 0 0 0 9.6373 8.4520 -1.4826 H 0 0 0 0 0 0 10.9993 7.9915 -0.4621 H 0 0 0 0 0 0 10.1667 7.2982 1.9554 H 0 0 0 0 0 0 8.1457 6.1975 3.1289 H 0 0 0 0 0 0 5.7934 4.7806 -0.4376 H 0 0 0 0 0 0 4.5485 3.0812 -1.4807 H 0 0 0 0 0 0 2.3853 1.8722 -1.6834 H 0 0 0 0 0 0 0.9998 3.6968 1.9585 H 0 0 0 0 0 0 3.1314 4.9170 2.1858 H 0 0 0 0 0 0 0.2923 -0.4581 -0.3634 H 0 0 0 0 0 0 1.7676 -2.0737 0.4303 H 0 0 0 0 0 0 3.0313 -2.9675 2.3134 H 0 0 0 0 0 0 1.9445 0.4741 4.6897 H 0 0 0 0 0 0 0.6537 1.3692 2.7985 H 0 0 0 0 0 0 4.7506 -2.9457 3.9343 H 0 0 0 0 0 0 4.4674 -3.1583 5.6578 H 0 0 0 0 0 0 3.2957 -3.7956 4.5103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03235379 > -7.48244 > 9.40383e-05 > 1 > ZINC03235379-3210 $$$$ ZINC03235802 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0273 -1.8268 -1.5516 C 0 0 0 0 0 0 -0.7607 -0.9321 -0.4972 C 0 0 0 0 0 0 0.3123 -1.1677 0.3871 C 0 0 0 0 0 0 1.1328 -2.3032 0.1858 C 0 0 0 0 0 0 0.8653 -3.1963 -0.8701 C 0 0 0 0 0 0 -0.2268 -2.9729 -1.7389 C 0 0 0 0 0 0 -0.5169 -3.9061 -2.8775 C 0 0 0 0 0 0 -1.0235 -3.5202 -3.9238 O 0 0 0 0 0 0 -0.2624 -5.1898 -2.6608 N 0 0 0 0 0 0 0.5414 -0.2002 1.4001 N 0 0 0 0 0 0 1.3325 -0.2594 2.4860 C 0 0 0 0 0 0 1.8854 -1.2813 2.8876 O 0 0 0 0 0 0 1.4976 1.0475 3.2785 C 0 0 0 0 0 0 2.2122 2.0150 2.5086 O 0 0 0 0 0 0 1.5945 2.7470 1.5575 C 0 0 0 0 0 0 0.3799 2.7177 1.3428 O 0 0 0 0 0 0 2.5902 3.5579 0.6847 C 0 0 0 0 0 0 3.3878 4.5099 1.6298 C 0 0 0 0 0 0 3.4287 5.8780 0.9487 C 0 0 0 0 0 0 2.0821 5.9523 0.2400 C 0 0 0 0 0 0 1.8753 4.5339 -0.2972 C 0 0 0 0 0 0 3.4658 2.5880 -0.1451 C 0 0 0 0 0 0 2.8693 1.4863 -0.8123 C 0 0 0 0 0 0 3.6418 0.5910 -1.5756 C 0 0 0 0 0 0 5.0257 0.7944 -1.7095 C 0 0 0 0 0 0 5.6302 1.9014 -1.0884 C 0 0 0 0 0 0 4.8574 2.7951 -0.3208 C 0 0 0 0 0 0 5.9755 -0.3000 -2.6444 Cl 0 0 0 0 0 0 -1.8512 -1.6338 -2.2248 H 0 0 0 0 0 0 -1.3900 -0.0617 -0.3782 H 0 0 0 0 0 0 1.9862 -2.5011 0.8173 H 0 0 0 0 0 0 1.5199 -4.0430 -1.0142 H 0 0 0 0 0 0 0.0915 -5.4844 -1.7667 H 0 0 0 0 0 0 -0.4752 -5.8429 -3.3965 H 0 0 0 0 0 0 0.0901 0.6965 1.2643 H 0 0 0 0 0 0 0.5247 1.4207 3.6038 H 0 0 0 0 0 0 2.0695 0.8436 4.1842 H 0 0 0 0 0 0 2.8478 4.6547 2.5681 H 0 0 0 0 0 0 4.3657 4.1392 1.9333 H 0 0 0 0 0 0 4.2382 5.9111 0.2179 H 0 0 0 0 0 0 3.5795 6.6965 1.6537 H 0 0 0 0 0 0 2.0618 6.7064 -0.5478 H 0 0 0 0 0 0 1.2960 6.1972 0.9562 H 0 0 0 0 0 0 2.3455 4.4778 -1.2803 H 0 0 0 0 0 0 0.8203 4.3183 -0.4677 H 0 0 0 0 0 0 1.8054 1.3099 -0.7499 H 0 0 0 0 0 0 3.1703 -0.2503 -2.0629 H 0 0 0 0 0 0 6.6909 2.0671 -1.2063 H 0 0 0 0 0 0 5.3616 3.6429 0.1153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03235802 > 3.02653 > 0.000101008 > 1 > ZINC03235802-3211 $$$$ ZINC03237628 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.2237 3.5232 -3.0168 C 0 0 0 0 0 0 -4.5663 3.2297 -1.6572 C 0 0 1 0 0 0 -5.1539 2.4464 -1.1733 H 0 0 0 0 0 0 -3.1102 2.7339 -1.7983 C 0 0 0 0 0 0 -2.4898 2.9439 -2.8399 O 0 0 0 0 0 0 -2.6006 2.0929 -0.7320 N 0 0 0 0 0 0 -1.3112 1.5292 -0.5448 C 0 0 0 0 0 0 -0.4532 1.1596 -1.6067 C 0 0 0 0 0 0 0.8053 0.5891 -1.3376 C 0 0 0 0 0 0 1.2246 0.3620 -0.0103 C 0 0 0 0 0 0 0.3647 0.7314 1.0511 C 0 0 0 0 0 0 -0.8935 1.3026 0.7823 C 0 0 0 0 0 0 2.5169 -0.2010 0.1773 N 0 0 0 0 0 0 3.0357 -0.8005 1.2628 C 0 0 0 0 0 0 2.4370 -0.9869 2.3183 O 0 0 0 0 0 0 4.4710 -1.2898 1.1265 C 0 0 0 0 0 0 -4.6120 4.4334 -0.8876 O 0 0 0 0 0 0 -4.5188 4.4187 0.4638 C 0 0 0 0 0 0 -4.4036 3.3724 1.1054 O 0 0 0 0 0 0 -4.5648 5.7889 1.0641 C 0 0 0 0 0 0 -4.6878 6.9367 0.2386 C 0 0 0 0 0 0 -4.7301 8.2285 0.7992 C 0 0 0 0 0 0 -4.6499 8.3940 2.1923 C 0 0 0 0 0 0 -4.5268 7.2676 3.0232 C 0 0 0 0 0 0 -4.4836 5.9731 2.4692 C 0 0 0 0 0 0 -4.3630 4.9213 3.3146 F 0 0 0 0 0 0 -4.6911 9.6350 2.7306 F 0 0 0 0 0 0 -6.2658 3.8165 -2.8931 H 0 0 0 0 0 0 -4.7093 4.3306 -3.5396 H 0 0 0 0 0 0 -5.1998 2.6443 -3.6621 H 0 0 0 0 0 0 -3.1980 2.1056 0.0865 H 0 0 0 0 0 0 -0.7413 1.2986 -2.6378 H 0 0 0 0 0 0 1.4405 0.3201 -2.1685 H 0 0 0 0 0 0 0.6502 0.5935 2.0832 H 0 0 0 0 0 0 -1.5306 1.5729 1.6124 H 0 0 0 0 0 0 3.1163 -0.1859 -0.6315 H 0 0 0 0 0 0 5.1374 -0.4627 0.8820 H 0 0 0 0 0 0 4.8105 -1.7326 2.0635 H 0 0 0 0 0 0 4.5452 -2.0480 0.3471 H 0 0 0 0 0 0 -4.7499 6.8460 -0.8364 H 0 0 0 0 0 0 -4.8233 9.0966 0.1626 H 0 0 0 0 0 0 -4.4643 7.3952 4.0933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03237628 > 2_S_17_4_1_3 > -13.5145 > 0.000142041 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03237628-3212 $$$$ ZINC03237629 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.0422 -5.3389 -2.9861 C 0 0 0 0 0 0 2.2080 -4.5921 -1.6514 C 0 0 2 0 0 0 1.3920 -4.9077 -0.9975 H 0 0 0 0 0 0 2.1366 -3.0580 -1.8179 C 0 0 0 0 0 0 2.3066 -2.5536 -2.9265 O 0 0 0 0 0 0 1.8933 -2.3561 -0.6974 N 0 0 0 0 0 0 1.7806 -0.9531 -0.5134 C 0 0 0 0 0 0 1.4643 -0.0470 -1.5520 C 0 0 0 0 0 0 1.3500 1.3311 -1.2859 C 0 0 0 0 0 0 1.5488 1.8293 0.0240 C 0 0 0 0 0 0 1.8454 0.9189 1.0599 C 0 0 0 0 0 0 1.9589 -0.4588 0.7944 C 0 0 0 0 0 0 1.4382 3.2023 0.3809 N 0 0 0 0 0 0 1.3943 4.2931 -0.4037 C 0 0 0 0 0 0 1.4588 4.2861 -1.6292 O 0 0 0 0 0 0 1.2687 5.6247 0.3239 C 0 0 0 0 0 0 3.4674 -4.9779 -1.0953 O 0 0 0 0 0 0 3.7336 -4.8489 0.2267 C 0 0 0 0 0 0 2.9056 -4.4078 1.0269 O 0 0 0 0 0 0 5.1186 -5.2874 0.5860 C 0 0 0 0 0 0 5.9932 -5.8055 -0.4042 C 0 0 0 0 0 0 7.2979 -6.2192 -0.0706 C 0 0 0 0 0 0 7.7493 -6.1216 1.2565 C 0 0 0 0 0 0 6.8959 -5.6092 2.2483 C 0 0 0 0 0 0 5.5903 -5.1932 1.9215 C 0 0 0 0 0 0 4.8098 -4.7028 2.9146 F 0 0 0 0 0 0 9.0023 -6.5198 1.5773 F 0 0 0 0 0 0 1.1043 -5.0690 -3.4729 H 0 0 0 0 0 0 2.8524 -5.1005 -3.6766 H 0 0 0 0 0 0 2.0396 -6.4179 -2.8345 H 0 0 0 0 0 0 1.8937 -2.9136 0.1487 H 0 0 0 0 0 0 1.2961 -0.3849 -2.5637 H 0 0 0 0 0 0 1.0999 1.9825 -2.1093 H 0 0 0 0 0 0 1.9942 1.2676 2.0712 H 0 0 0 0 0 0 2.1919 -1.1327 1.6066 H 0 0 0 0 0 0 1.4239 3.3906 1.3695 H 0 0 0 0 0 0 2.1308 5.7919 0.9692 H 0 0 0 0 0 0 1.2186 6.4446 -0.3935 H 0 0 0 0 0 0 0.3621 5.6484 0.9285 H 0 0 0 0 0 0 5.6792 -5.8932 -1.4345 H 0 0 0 0 0 0 7.9569 -6.6121 -0.8316 H 0 0 0 0 0 0 7.2440 -5.5331 3.2673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03237629 > 2_R_17_4_1_3 > -12.857 > 6.16309e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03237629-3213 $$$$ ZINC03237908 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7040 4.4711 5.5031 C 0 0 0 0 0 0 -1.9829 3.1910 5.1338 C 0 0 0 0 0 0 -1.5551 2.3035 6.1408 C 0 0 0 0 0 0 -0.8791 1.1198 5.7925 C 0 0 0 0 0 0 -0.6318 0.8196 4.4394 C 0 0 0 0 0 0 -1.0626 1.6954 3.4197 C 0 0 0 0 0 0 -1.7327 2.8905 3.7788 C 0 0 0 0 0 0 -0.7583 1.3280 2.0801 N 0 0 0 0 0 0 -1.2613 1.7937 0.9219 C 0 0 0 0 0 0 -2.1384 2.6518 0.8434 O 0 0 0 0 0 0 -0.6926 1.1549 -0.3526 C 0 0 1 0 0 0 -1.0470 0.1231 -0.3679 H 0 0 0 0 0 0 -1.1795 1.8426 -1.6361 C 0 0 0 0 0 0 -0.7825 1.0450 -2.8865 C 0 0 0 0 0 0 -1.6656 0.7471 -3.6874 O 0 0 0 0 0 0 0.5622 0.7654 -3.0959 N 0 0 0 0 0 0 1.4119 0.8115 -2.1174 C 0 0 0 0 0 0 1.1176 1.0976 -0.3479 S 0 0 0 0 0 0 2.7713 0.6138 -2.3054 N 0 0 0 0 0 0 3.3119 0.3474 -3.4886 N 0 0 0 0 0 0 4.5877 0.2005 -3.5408 C 0 0 0 0 0 0 5.2863 -0.0967 -4.8019 C 0 0 0 0 0 0 4.5853 -0.2349 -6.0234 C 0 0 0 0 0 0 5.2790 -0.5199 -7.2164 C 0 0 0 0 0 0 6.6782 -0.6691 -7.1997 C 0 0 0 0 0 0 7.3836 -0.5331 -5.9893 C 0 0 0 0 0 0 6.6908 -0.2481 -4.7954 C 0 0 0 0 0 0 7.5282 -1.0180 -8.6586 Cl 0 0 0 0 0 0 -1.9941 5.2951 5.5773 H 0 0 0 0 0 0 -3.4488 4.7267 4.7485 H 0 0 0 0 0 0 -3.2171 4.3709 6.4599 H 0 0 0 0 0 0 -1.7409 2.5276 7.1816 H 0 0 0 0 0 0 -0.5500 0.4409 6.5656 H 0 0 0 0 0 0 -0.1122 -0.0952 4.1954 H 0 0 0 0 0 0 -2.0578 3.5971 3.0300 H 0 0 0 0 0 0 -0.0767 0.5937 1.9765 H 0 0 0 0 0 0 -2.2666 1.9409 -1.6257 H 0 0 0 0 0 0 -0.7813 2.8552 -1.7118 H 0 0 0 0 0 0 3.3772 0.6877 -1.5024 H 0 0 0 0 0 0 5.1915 0.2947 -2.6367 H 0 0 0 0 0 0 3.5099 -0.1229 -6.0532 H 0 0 0 0 0 0 4.7368 -0.6238 -8.1449 H 0 0 0 0 0 0 8.4576 -0.6479 -5.9797 H 0 0 0 0 0 0 7.2481 -0.1468 -3.8754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03237908 > 11_R_18_9_13_12 > -2.87175 > 0.00010553 > 1 > 11_R_18_9_13_12 > 11_R_18_9_13_12 > ZINC03237908-3214 $$$$ ZINC03238775 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.5042 9.6087 -1.2274 C 0 0 0 0 0 0 3.2601 10.7724 -0.6056 C 0 0 0 0 0 0 4.4149 11.2585 -1.2547 C 0 0 0 0 0 0 5.1413 12.3313 -0.7073 C 0 0 0 0 0 0 4.7192 12.9224 0.4958 C 0 0 0 0 0 0 3.5689 12.4438 1.1506 C 0 0 0 0 0 0 2.8232 11.3687 0.6050 C 0 0 0 0 0 0 1.6591 10.8308 1.2239 N 0 0 0 0 0 0 0.9074 11.2935 2.2398 C 0 0 0 0 0 0 1.1221 12.3376 2.8493 O 0 0 0 0 0 0 -0.3079 10.4445 2.6249 C 0 0 0 0 0 0 -0.2624 9.1924 1.9450 O 0 0 0 0 0 0 -1.3021 8.3480 2.0330 C 0 0 0 0 0 0 -2.3269 8.5934 2.6688 O 0 0 0 0 0 0 -1.0897 7.0932 1.2562 C 0 0 0 0 0 0 -2.1586 6.1830 1.1024 C 0 0 0 0 0 0 -1.9915 4.9967 0.3613 C 0 0 0 0 0 0 -0.7538 4.6986 -0.2460 C 0 0 0 0 0 0 0.3263 5.5962 -0.0750 C 0 0 0 0 0 0 0.1581 6.7817 0.6659 C 0 0 0 0 0 0 -0.6544 3.4785 -0.9690 N 0 0 0 0 0 0 0.2356 3.1239 -1.9119 C 0 0 0 0 0 0 1.1386 3.8430 -2.3314 O 0 0 0 0 0 0 0.0658 1.7271 -2.4933 C 0 0 0 0 0 0 5.6172 14.2316 1.1705 Cl 0 0 0 0 0 0 1.4533 9.8610 -1.3728 H 0 0 0 0 0 0 2.9153 9.3427 -2.2018 H 0 0 0 0 0 0 2.5702 8.7276 -0.5891 H 0 0 0 0 0 0 4.7533 10.8110 -2.1781 H 0 0 0 0 0 0 6.0252 12.7007 -1.2067 H 0 0 0 0 0 0 3.2879 12.9206 2.0766 H 0 0 0 0 0 0 1.3056 9.9743 0.8266 H 0 0 0 0 0 0 -1.2116 10.9986 2.3640 H 0 0 0 0 0 0 -0.3109 10.2889 3.7051 H 0 0 0 0 0 0 -3.1193 6.3960 1.5511 H 0 0 0 0 0 0 -2.8304 4.3239 0.2579 H 0 0 0 0 0 0 1.2989 5.3907 -0.4972 H 0 0 0 0 0 0 1.0067 7.4385 0.7801 H 0 0 0 0 0 0 -1.3803 2.8048 -0.7867 H 0 0 0 0 0 0 0.8507 1.5224 -3.2222 H 0 0 0 0 0 0 0.1282 0.9736 -1.7083 H 0 0 0 0 0 0 -0.8963 1.6360 -2.9972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03238775 > -12.4141 > 0.000106533 > 1 > ZINC03238775-3215 $$$$ ZINC03239909 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.0639 7.1867 5.7012 C 0 0 0 0 0 0 5.2049 7.2953 7.0986 C 0 0 0 0 0 0 4.6316 6.3237 7.9396 C 0 0 0 0 0 0 3.9287 5.2493 7.3671 C 0 0 0 0 0 0 3.7768 5.1032 5.9551 C 0 0 0 0 0 0 4.3553 6.1049 5.1392 C 0 0 0 0 0 0 3.0243 3.8781 5.6950 C 0 0 0 0 0 0 2.7302 3.3573 6.9072 C 0 0 0 0 0 0 3.2635 4.1624 7.8943 N 0 0 0 0 0 0 3.1692 3.9563 8.8791 H 0 0 0 0 0 0 2.6516 3.2827 4.3697 C 0 0 0 0 0 0 3.7141 2.3766 3.7018 C 0 0 1 0 0 0 3.7075 1.3920 4.1737 H 0 0 0 0 0 0 3.3723 2.2552 2.2067 C 0 0 0 0 0 0 3.8455 2.9753 1.3258 O 0 0 0 0 0 0 2.4516 1.2976 2.0112 O 0 0 0 0 0 0 1.8858 1.1212 0.7181 C 0 0 1 0 0 0 2.5860 1.3762 -0.0791 H 0 0 0 0 0 0 1.3584 -0.2925 0.5155 C 0 0 0 0 0 0 0.1542 -0.0865 -0.4055 C 0 0 0 0 0 0 -0.3061 1.2108 -0.0674 O 0 0 0 0 0 0 0.6169 1.9529 0.5480 C 0 0 0 0 0 0 0.4749 3.1036 0.9562 O 0 0 0 0 0 0 5.0412 2.9670 3.8701 N 0 0 0 0 0 0 6.1961 2.3328 3.6476 C 0 0 0 0 0 0 6.2609 1.1498 3.3188 O 0 0 0 0 0 0 7.4327 3.1407 3.9191 C 0 0 0 0 0 0 7.4663 4.5328 3.6657 C 0 0 0 0 0 0 8.6361 5.2752 3.9235 C 0 0 0 0 0 0 9.7840 4.6326 4.4242 C 0 0 0 0 0 0 9.7648 3.2453 4.6611 C 0 0 0 0 0 0 8.5952 2.5021 4.4047 C 0 0 0 0 0 0 11.2137 5.5437 4.7405 Cl 0 0 0 0 0 0 5.4975 7.9387 5.0575 H 0 0 0 0 0 0 5.7478 8.1263 7.5251 H 0 0 0 0 0 0 4.7321 6.4058 9.0116 H 0 0 0 0 0 0 4.2477 6.0419 4.0662 H 0 0 0 0 0 0 2.1768 2.4410 7.0593 H 0 0 0 0 0 0 2.3911 4.1172 3.7153 H 0 0 0 0 0 0 1.7289 2.7139 4.4928 H 0 0 0 0 0 0 1.0306 -0.7148 1.4666 H 0 0 0 0 0 0 2.1029 -0.9625 0.0858 H 0 0 0 0 0 0 -0.6181 -0.8411 -0.2542 H 0 0 0 0 0 0 0.4541 -0.0987 -1.4541 H 0 0 0 0 0 0 5.0880 3.9174 4.1988 H 0 0 0 0 0 0 6.6018 5.0408 3.2638 H 0 0 0 0 0 0 8.6570 6.3381 3.7326 H 0 0 0 0 0 0 10.6484 2.7514 5.0377 H 0 0 0 0 0 0 8.5868 1.4358 4.5842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03239909 > 12_S_24_14_11_13 > 17_S_16_22_19_18 > -20.4914 > 4.07447e-05 > 1 > 12_S_24_14_11_13 > 17_S_16_22_19_18 > 12_S_24_14_11_13 > 17_S_16_22_19_18 > ZINC03239909-3216 $$$$ ZINC03239984 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 16.1765 -1.9935 9.4570 C 0 0 0 0 0 0 15.1588 -2.1621 8.3480 C 0 0 0 0 0 0 13.7893 -2.2856 8.6564 C 0 0 0 0 0 0 12.8419 -2.4377 7.6258 C 0 0 0 0 0 0 13.2536 -2.4613 6.2755 C 0 0 0 0 0 0 14.6257 -2.3425 5.9714 C 0 0 0 0 0 0 15.5739 -2.1904 7.0015 C 0 0 0 0 0 0 12.3743 -2.6185 5.2684 N 0 0 0 0 0 0 11.0576 -2.2242 5.0582 C 0 0 0 0 0 0 10.2922 -1.5891 5.9515 N 0 0 0 0 0 0 9.0221 -1.3267 5.4587 N 0 0 0 0 0 0 8.8649 -1.7672 4.2054 C 0 0 0 0 0 0 10.2803 -2.5524 3.5187 S 0 0 0 0 0 0 7.3861 -1.6100 3.2585 S 0 0 0 0 0 0 6.3617 -0.6866 4.4595 C 0 0 0 0 0 0 4.9530 -0.3414 3.9734 C 0 0 0 0 0 0 4.2470 0.3823 4.6703 O 0 0 0 0 0 0 4.5817 -0.8593 2.7892 N 0 0 0 0 0 0 3.3612 -0.7270 2.0712 C 0 0 0 0 0 0 2.1490 -0.2551 2.6540 C 0 0 0 0 0 0 0.9643 -0.1609 1.8886 C 0 0 0 0 0 0 1.0187 -0.5518 0.5429 C 0 0 0 0 0 0 2.1841 -1.0177 -0.0263 C 0 0 0 0 0 0 3.3744 -1.1216 0.7104 C 0 0 0 0 0 0 1.9618 -1.3287 -1.3287 O 0 0 0 0 0 0 0.6077 -1.0388 -1.5663 C 0 0 0 0 0 0 0.0267 -0.5549 -0.3826 O 0 0 0 0 0 0 15.8511 -2.5034 10.3643 H 0 0 0 0 0 0 17.1425 -2.4078 9.1672 H 0 0 0 0 0 0 16.3104 -0.9361 9.6864 H 0 0 0 0 0 0 13.4558 -2.2646 9.6836 H 0 0 0 0 0 0 11.7989 -2.5385 7.8874 H 0 0 0 0 0 0 14.9671 -2.3588 4.9470 H 0 0 0 0 0 0 16.6205 -2.0938 6.7521 H 0 0 0 0 0 0 12.8042 -2.9601 4.4242 H 0 0 0 0 0 0 6.8671 0.2438 4.7214 H 0 0 0 0 0 0 6.2686 -1.2683 5.3773 H 0 0 0 0 0 0 5.3150 -1.3836 2.3337 H 0 0 0 0 0 0 2.0990 0.0359 3.6922 H 0 0 0 0 0 0 0.0444 0.1980 2.3254 H 0 0 0 0 0 0 4.2701 -1.4907 0.2339 H 0 0 0 0 0 0 0.0892 -1.9440 -1.8845 H 0 0 0 0 0 0 0.5267 -0.2828 -2.3484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03239984 > -0.538481 > 0.000122686 > 1 > ZINC03239984-3217 $$$$ ZINC03240299 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5107 3.1819 0.6865 C 0 0 0 0 0 0 -3.4287 1.9053 0.2653 C 0 0 0 0 0 0 -4.6313 1.0777 0.0528 C 0 0 0 0 0 0 -4.6396 -0.2861 0.4271 C 0 0 0 0 0 0 -5.7904 -1.0760 0.2355 C 0 0 0 0 0 0 -6.9479 -0.5095 -0.3290 C 0 0 0 0 0 0 -6.9540 0.8478 -0.6989 C 0 0 0 0 0 0 -5.8030 1.6371 -0.5058 C 0 0 0 0 0 0 -8.3568 -1.4756 -0.5642 Cl 0 0 0 0 0 0 -2.2359 1.2758 -0.0536 N 0 0 0 0 0 0 -0.9967 1.9026 0.0216 N 0 0 0 0 0 0 0.0901 1.3239 -0.5006 C 0 0 0 0 0 0 0.0583 0.2175 -1.0390 O 0 0 0 0 0 0 1.3791 2.0709 -0.3322 C 0 0 0 0 0 0 1.4267 3.4835 -0.4195 C 0 0 0 0 0 0 2.6533 4.1661 -0.2834 C 0 0 0 0 0 0 3.8429 3.4414 -0.0723 C 0 0 0 0 0 0 3.8002 2.0353 -0.0044 C 0 0 0 0 0 0 2.5768 1.3509 -0.1295 C 0 0 0 0 0 0 5.3159 1.1088 0.2432 S 0 0 0 0 0 0 6.3502 2.0284 0.7396 O 0 0 0 0 0 0 4.9942 -0.1326 0.9617 O 0 0 0 0 0 0 5.7664 0.6644 -1.3634 N 0 0 0 0 0 0 5.0558 -0.3983 -2.0803 C 0 0 0 0 0 0 4.9235 0.1149 -3.5156 C 0 0 0 0 0 0 6.1262 1.0407 -3.6781 C 0 0 0 0 0 0 6.2848 1.6699 -2.2927 C 0 0 0 0 0 0 -4.4675 3.6312 0.9111 H 0 0 0 0 0 0 -2.6427 3.8073 0.8226 H 0 0 0 0 0 0 -3.7654 -0.7332 0.8777 H 0 0 0 0 0 0 -5.7882 -2.1164 0.5257 H 0 0 0 0 0 0 -7.8430 1.2824 -1.1319 H 0 0 0 0 0 0 -5.8217 2.6755 -0.8020 H 0 0 0 0 0 0 -2.2319 0.3638 -0.5020 H 0 0 0 0 0 0 -0.9656 2.7751 0.5244 H 0 0 0 0 0 0 0.5272 4.0540 -0.6039 H 0 0 0 0 0 0 2.6846 5.2447 -0.3468 H 0 0 0 0 0 0 4.7895 3.9521 0.0328 H 0 0 0 0 0 0 2.5640 0.2716 -0.0667 H 0 0 0 0 0 0 5.6539 -1.3094 -2.0353 H 0 0 0 0 0 0 4.0876 -0.6140 -1.6281 H 0 0 0 0 0 0 3.9992 0.6853 -3.6190 H 0 0 0 0 0 0 4.9046 -0.6905 -4.2507 H 0 0 0 0 0 0 5.9899 1.7815 -4.4665 H 0 0 0 0 0 0 7.0140 0.4538 -3.9187 H 0 0 0 0 0 0 5.6897 2.5801 -2.2126 H 0 0 0 0 0 0 7.3197 1.9187 -2.0529 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03240299 > 2.1248 > 7.63543e-05 > 1 > ZINC03240299-3218 $$$$ ZINC03240835 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7750 -0.4825 1.4508 C 0 0 0 0 0 0 -1.5699 0.1069 2.7262 O 0 0 0 0 0 0 -0.4211 0.8502 2.9233 C 0 0 0 0 0 0 0.5791 1.0401 1.9368 C 0 0 0 0 0 0 1.7262 1.8057 2.2213 C 0 0 0 0 0 0 1.8891 2.3853 3.4926 C 0 0 0 0 0 0 0.9028 2.2033 4.4790 C 0 0 0 0 0 0 -0.2535 1.4453 4.1945 C 0 0 0 0 0 0 -1.2211 1.2370 5.1045 N 0 0 0 0 0 0 -1.7170 1.9224 6.2049 C 0 0 0 0 0 0 -1.1611 3.0089 6.7506 N 0 0 0 0 0 0 -1.8826 3.4729 7.8409 N 0 0 0 0 0 0 -2.9643 2.7247 8.0869 C 0 0 0 0 0 0 -3.1890 1.3718 6.9869 S 0 0 0 0 0 0 -4.1156 3.0120 9.3899 S 0 0 0 0 0 0 -3.3598 4.5025 10.1322 C 0 0 0 0 0 0 -4.1045 5.0741 11.3402 C 0 0 0 0 0 0 -3.6612 6.0825 11.8837 O 0 0 0 0 0 0 -5.2113 4.4204 11.7289 N 0 0 0 0 0 0 -6.1229 4.6712 12.7881 C 0 0 0 0 0 0 -6.0112 5.7494 13.6989 C 0 0 0 0 0 0 -6.9659 5.9163 14.7186 C 0 0 0 0 0 0 -8.0353 5.0113 14.8361 C 0 0 0 0 0 0 -8.1519 3.9375 13.9338 C 0 0 0 0 0 0 -7.1965 3.7583 12.9020 C 0 0 0 0 0 0 -7.2440 2.7302 11.9803 O 0 0 0 0 0 0 -8.3098 1.7962 12.0689 C 0 0 0 0 0 0 -0.9886 -1.1999 1.2120 H 0 0 0 0 0 0 -1.8269 0.2731 0.6658 H 0 0 0 0 0 0 -2.7224 -1.0214 1.4515 H 0 0 0 0 0 0 0.4919 0.6074 0.9526 H 0 0 0 0 0 0 2.4841 1.9458 1.4641 H 0 0 0 0 0 0 2.7703 2.9693 3.7152 H 0 0 0 0 0 0 1.0485 2.6488 5.4517 H 0 0 0 0 0 0 -1.8592 0.5373 4.7514 H 0 0 0 0 0 0 -2.3405 4.2711 10.4433 H 0 0 0 0 0 0 -3.2928 5.2853 9.3759 H 0 0 0 0 0 0 -5.4407 3.6068 11.1730 H 0 0 0 0 0 0 -5.2043 6.4631 13.6393 H 0 0 0 0 0 0 -6.8743 6.7414 15.4101 H 0 0 0 0 0 0 -8.7676 5.1410 15.6198 H 0 0 0 0 0 0 -8.9859 3.2644 14.0561 H 0 0 0 0 0 0 -8.2040 1.0542 11.2775 H 0 0 0 0 0 0 -8.2968 1.2652 13.0217 H 0 0 0 0 0 0 -9.2777 2.2818 11.9374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03240835 > -19.4598 > 0.000100603 > 1 > ZINC03240835-3219 $$$$ ZINC03241302 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.7609 2.5632 -1.5081 C 0 0 0 0 0 0 -3.6597 1.9658 -0.6479 C 0 0 0 0 0 0 -2.3501 2.4744 -0.7597 C 0 0 0 0 0 0 -1.3085 1.9428 0.0220 C 0 0 0 0 0 0 -1.5636 0.8938 0.9362 C 0 0 0 0 0 0 -2.8777 0.3871 1.0451 C 0 0 0 0 0 0 -3.9289 0.9060 0.2516 C 0 0 0 0 0 0 -5.2664 0.4351 0.3497 N 0 0 0 0 0 0 -5.7322 -0.7506 0.7712 C 0 0 0 0 0 0 -5.0388 -1.6839 1.1717 O 0 0 0 0 0 0 -7.2010 -0.8816 0.7042 C 0 0 0 0 0 0 -8.0173 -1.9240 1.0489 C 0 0 0 0 0 0 -9.3505 -1.5076 0.7758 C 0 0 0 0 0 0 -9.2538 -0.2378 0.2820 C 0 0 0 0 0 0 -7.9520 0.1598 0.2303 O 0 0 0 0 0 0 -0.4887 0.3122 1.7899 C 0 0 0 0 0 0 -0.6818 -0.5487 2.6477 O 0 0 0 0 0 0 0.7230 0.8262 1.5228 O 0 0 0 0 0 0 1.8578 0.3714 2.2562 C 0 0 0 0 0 0 3.1205 1.0814 1.7590 C 0 0 0 0 0 0 4.1727 0.9399 2.3759 O 0 0 0 0 0 0 2.9878 1.8298 0.6515 N 0 0 0 0 0 0 3.9348 2.6210 -0.0514 C 0 0 0 0 0 0 5.3262 2.6487 0.2160 C 0 0 0 0 0 0 6.1765 3.4690 -0.5513 C 0 0 0 0 0 0 5.6495 4.2623 -1.5876 C 0 0 0 0 0 0 4.2684 4.2350 -1.8604 C 0 0 0 0 0 0 3.4179 3.4158 -1.0948 C 0 0 0 0 0 0 2.0889 3.3885 -1.3588 F 0 0 0 0 0 0 7.5046 3.4948 -0.2954 F 0 0 0 0 0 0 -5.5243 3.0271 -0.8832 H 0 0 0 0 0 0 -4.3705 3.3271 -2.1810 H 0 0 0 0 0 0 -5.2295 1.7910 -2.1192 H 0 0 0 0 0 0 -2.1340 3.2790 -1.4478 H 0 0 0 0 0 0 -0.3184 2.3599 -0.0889 H 0 0 0 0 0 0 -3.0668 -0.4048 1.7561 H 0 0 0 0 0 0 -5.9858 1.0436 -0.0068 H 0 0 0 0 0 0 -7.6802 -2.8695 1.4498 H 0 0 0 0 0 0 -10.2635 -2.0669 0.9227 H 0 0 0 0 0 0 -9.9758 0.4888 -0.0634 H 0 0 0 0 0 0 1.7319 0.5752 3.3212 H 0 0 0 0 0 0 1.9896 -0.7053 2.1346 H 0 0 0 0 0 0 2.0460 1.8627 0.2853 H 0 0 0 0 0 0 5.7709 2.0520 0.9972 H 0 0 0 0 0 0 6.3090 4.8880 -2.1709 H 0 0 0 0 0 0 3.8589 4.8399 -2.6555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03241302 > -12.3854 > 7.10711e-05 > 1 > ZINC03241302-3220 $$$$ ZINC03241582 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0584 -1.4478 2.8165 C 0 0 0 0 0 0 0.3407 -0.8476 1.7641 C 0 0 0 0 0 0 1.0243 -0.2882 0.6632 C 0 0 0 0 0 0 2.4317 -0.3628 0.6168 C 0 0 0 0 0 0 3.1501 -0.9627 1.6701 C 0 0 0 0 0 0 2.4685 -1.4961 2.7886 C 0 0 0 0 0 0 3.2138 -2.1536 3.9151 C 0 0 0 0 0 0 2.7163 -3.0736 4.5595 O 0 0 0 0 0 0 4.4076 -1.6243 4.2017 N 0 0 0 0 0 0 5.2747 -2.1010 5.2695 C 0 0 0 0 0 0 6.6142 -1.3396 5.2900 C 0 0 0 0 0 0 7.3974 -1.4868 3.9655 C 0 0 0 0 0 0 8.7400 -0.7385 4.0117 C 0 0 0 0 0 0 9.5951 -1.1990 5.2016 C 0 0 0 0 0 0 8.8270 -1.0481 6.5231 C 0 0 0 0 0 0 7.4864 -1.7991 6.4754 C 0 0 0 0 0 0 0.3689 0.3033 -0.3508 N 0 0 0 0 0 0 -1.1468 1.1229 -0.3447 S 0 0 0 0 0 0 -1.1348 1.9312 -1.5714 O 0 0 0 0 0 0 -2.1689 0.0941 -0.1063 O 0 0 0 0 0 0 -1.0299 2.2087 1.0722 C 0 0 0 0 0 0 -1.7522 1.9214 2.2475 C 0 0 0 0 0 0 -1.6318 2.7754 3.3627 C 0 0 0 0 0 0 -0.7934 3.9068 3.2962 C 0 0 0 0 0 0 -0.0758 4.1882 2.1143 C 0 0 0 0 0 0 -0.1943 3.3385 0.9985 C 0 0 0 0 0 0 0.7311 5.2737 2.0499 F 0 0 0 0 0 0 -0.6787 4.7220 4.3708 F 0 0 0 0 0 0 0.5230 -1.8813 3.6501 H 0 0 0 0 0 0 -0.7385 -0.8422 1.8083 H 0 0 0 0 0 0 2.9751 0.0405 -0.2256 H 0 0 0 0 0 0 4.2266 -1.0210 1.6028 H 0 0 0 0 0 0 4.7124 -0.8340 3.6584 H 0 0 0 0 0 0 4.7565 -1.9797 6.2227 H 0 0 0 0 0 0 5.4486 -3.1716 5.1428 H 0 0 0 0 0 0 6.3942 -0.2806 5.4372 H 0 0 0 0 0 0 7.5778 -2.5436 3.7623 H 0 0 0 0 0 0 6.8123 -1.1113 3.1260 H 0 0 0 0 0 0 8.5600 0.3350 4.0846 H 0 0 0 0 0 0 9.2860 -0.8959 3.0806 H 0 0 0 0 0 0 10.5211 -0.6239 5.2407 H 0 0 0 0 0 0 9.8861 -2.2414 5.0633 H 0 0 0 0 0 0 8.6492 0.0090 6.7259 H 0 0 0 0 0 0 9.4332 -1.4215 7.3495 H 0 0 0 0 0 0 6.9519 -1.6463 7.4141 H 0 0 0 0 0 0 7.6744 -2.8715 6.4021 H 0 0 0 0 0 0 0.8920 0.4665 -1.1951 H 0 0 0 0 0 0 -2.3907 1.0502 2.2869 H 0 0 0 0 0 0 -2.1794 2.5656 4.2700 H 0 0 0 0 0 0 0.3503 3.5454 0.0893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 M END > ZINC03241582 > -18.3199 > 8.16984e-05 > 1 > ZINC03241582-3221 $$$$ ZINC03242820 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.3880 -5.3042 -0.0135 C 0 0 0 0 0 0 -10.7047 -4.0209 0.4132 C 0 0 0 0 0 0 -11.2882 -3.2052 1.4035 C 0 0 0 0 0 0 -10.6495 -2.0150 1.7993 C 0 0 0 0 0 0 -9.4271 -1.6386 1.2109 C 0 0 0 0 0 0 -8.8303 -2.4541 0.2250 C 0 0 0 0 0 0 -9.4788 -3.6425 -0.1731 C 0 0 0 0 0 0 -7.6687 -2.1167 -0.3658 N 0 0 0 0 0 0 -6.5188 -1.4594 0.0573 C 0 0 0 0 0 0 -6.3468 -0.9076 1.2628 N 0 0 0 0 0 0 -5.0966 -0.3211 1.3954 N 0 0 0 0 0 0 -4.3575 -0.4497 0.2878 C 0 0 0 0 0 0 -5.1461 -1.3107 -1.0269 S 0 0 0 0 0 0 -2.7190 0.1700 0.0900 S 0 0 0 0 0 0 -2.4657 0.8771 1.7575 C 0 0 0 0 0 0 -1.0977 1.5234 1.9831 C 0 0 0 0 0 0 -0.8138 1.9292 3.1069 O 0 0 0 0 0 0 -0.2844 1.5976 0.9146 N 0 0 0 0 0 0 1.0300 2.1276 0.7916 C 0 0 0 0 0 0 1.6507 2.9396 1.7701 C 0 0 0 0 0 0 2.9521 3.4311 1.5585 C 0 0 0 0 0 0 3.6452 3.1252 0.3724 C 0 0 0 0 0 0 3.0359 2.3210 -0.6212 C 0 0 0 0 0 0 1.7321 1.8348 -0.3974 C 0 0 0 0 0 0 3.6342 1.9733 -1.8129 O 0 0 0 0 0 0 4.9514 2.4419 -2.0625 C 0 0 0 0 0 0 -12.4666 -5.2403 0.1334 H 0 0 0 0 0 0 -11.2051 -5.5106 -1.0684 H 0 0 0 0 0 0 -11.0111 -6.1431 0.5719 H 0 0 0 0 0 0 -12.2250 -3.4866 1.8631 H 0 0 0 0 0 0 -11.0961 -1.3870 2.5560 H 0 0 0 0 0 0 -8.9584 -0.7174 1.5246 H 0 0 0 0 0 0 -9.0370 -4.2780 -0.9264 H 0 0 0 0 0 0 -7.5377 -2.5692 -1.2558 H 0 0 0 0 0 0 -2.5963 0.0922 2.5035 H 0 0 0 0 0 0 -3.2304 1.6305 1.9499 H 0 0 0 0 0 0 -0.6718 1.1697 0.0858 H 0 0 0 0 0 0 1.1505 3.2058 2.6890 H 0 0 0 0 0 0 3.4189 4.0483 2.3120 H 0 0 0 0 0 0 4.6411 3.5220 0.2493 H 0 0 0 0 0 0 1.2756 1.2220 -1.1607 H 0 0 0 0 0 0 5.6549 2.0700 -1.3163 H 0 0 0 0 0 0 5.2831 2.0812 -3.0360 H 0 0 0 0 0 0 4.9893 3.5318 -2.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03242820 > -5.97594 > 8.80664e-05 > 1 > ZINC03242820-3222 $$$$ ZINC03243156 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.4080 3.4046 0.7929 C 0 0 0 0 0 0 -1.0806 1.9649 0.5986 C 0 0 0 0 0 0 -0.0176 1.5749 -0.1148 N 0 0 0 0 0 0 0.0542 0.1866 -0.1375 C 0 0 0 0 0 0 1.0328 -0.5937 -0.7845 C 0 0 0 0 0 0 0.9973 -1.9997 -0.7338 C 0 0 0 0 0 0 -0.0270 -2.6695 -0.0312 C 0 0 0 0 0 0 -1.0181 -1.9032 0.6293 C 0 0 0 0 0 0 -0.9722 -0.4983 0.5716 C 0 0 0 0 0 0 -2.0692 0.6740 1.2948 S 0 0 0 0 0 0 0.0182 -4.0925 -0.0270 N 0 0 0 0 0 0 -0.8651 -4.9855 0.4529 C 0 0 0 0 0 0 -1.9276 -4.6946 1.0001 O 0 0 0 0 0 0 -0.4002 -6.3402 0.2346 C 0 0 0 0 0 0 -1.1475 -7.3864 0.6383 C 0 0 0 0 0 0 -0.6827 -8.7412 0.4198 C 0 0 0 0 0 0 0.3817 -9.0321 -0.1237 O 0 0 0 0 0 0 -1.5729 -9.6344 0.8862 N 0 0 0 0 0 0 -1.5312 -11.0575 0.8833 C 0 0 0 0 0 0 -2.6888 -11.7317 1.3269 C 0 0 0 0 0 0 -2.7317 -13.1380 1.3626 C 0 0 0 0 0 0 -1.6264 -13.9141 0.9613 C 0 0 0 0 0 0 -0.4624 -13.2246 0.5195 C 0 0 0 0 0 0 -0.4077 -11.8194 0.4794 C 0 0 0 0 0 0 0.7790 -14.3921 0.0762 S 0 0 0 0 0 0 -0.3444 -15.6875 0.5104 C 0 0 0 0 0 0 -1.5476 -15.3022 0.9517 N 0 0 0 0 0 0 0.0232 -17.1259 0.3934 C 0 0 0 0 0 0 -1.5653 3.8849 -0.1728 H 0 0 0 0 0 0 -2.3138 3.5122 1.3894 H 0 0 0 0 0 0 -0.5884 3.9072 1.3064 H 0 0 0 0 0 0 1.8169 -0.0871 -1.3246 H 0 0 0 0 0 0 1.7685 -2.5575 -1.2455 H 0 0 0 0 0 0 -1.8221 -2.3575 1.1878 H 0 0 0 0 0 0 0.8274 -4.5017 -0.4653 H 0 0 0 0 0 0 0.5485 -6.5191 -0.2531 H 0 0 0 0 0 0 -2.0960 -7.2076 1.1264 H 0 0 0 0 0 0 -2.4040 -9.2260 1.2825 H 0 0 0 0 0 0 -3.5606 -11.1773 1.6437 H 0 0 0 0 0 0 -3.6199 -13.6481 1.7006 H 0 0 0 0 0 0 0.5077 -11.3613 0.1375 H 0 0 0 0 0 0 -0.6420 -17.6243 -0.3116 H 0 0 0 0 0 0 1.0492 -17.2294 0.0405 H 0 0 0 0 0 0 -0.0642 -17.6134 1.3644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03243156 > -43.9761 > 0.000141558 > 1 > ZINC03243156-3223 $$$$ ZINC03243444 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.6781 -5.6560 -0.0536 C 0 0 0 0 0 0 8.2001 -6.7155 0.7412 C 0 0 0 0 0 0 6.8774 -7.1737 0.5826 C 0 0 0 0 0 0 6.0221 -6.5741 -0.3666 C 0 0 0 0 0 0 6.5116 -5.5180 -1.1664 C 0 0 0 0 0 0 7.8343 -5.0589 -1.0097 C 0 0 0 0 0 0 4.6445 -7.0524 -0.5174 C 0 0 0 0 0 0 3.4662 -6.3343 -0.5198 C 0 0 0 0 0 0 2.0754 -7.3664 -0.7656 S 0 0 0 0 0 0 3.1511 -8.7529 -0.8274 C 0 0 0 0 0 0 4.4336 -8.4273 -0.6770 N 0 0 0 0 0 0 2.6967 -10.0569 -1.0062 N 0 0 0 0 0 0 3.5435 -11.2503 -1.0244 C 0 0 0 0 0 0 3.1708 -12.2101 0.1214 C 0 0 0 0 0 0 1.8029 -12.5880 0.0006 O 0 0 0 0 0 0 0.9397 -11.4561 0.0376 C 0 0 0 0 0 0 1.3030 -10.4923 -1.1087 C 0 0 0 0 0 0 3.2854 -4.9149 -0.3315 C 0 0 0 0 0 0 2.1410 -4.3373 -0.4101 N 0 0 0 0 0 0 2.1066 -2.9989 -0.2045 N 0 0 0 0 0 0 0.9893 -2.2577 -0.2444 C 0 0 0 0 0 0 -0.1378 -2.7210 -0.4135 O 0 0 0 0 0 0 1.1882 -0.7924 0.0231 C 0 0 0 0 0 0 0.1909 -0.0648 0.7097 C 0 0 0 0 0 0 0.3521 1.3122 0.9606 C 0 0 0 0 0 0 1.5116 1.9762 0.5155 C 0 0 0 0 0 0 2.5027 1.2645 -0.1849 C 0 0 0 0 0 0 2.3414 -0.1123 -0.4365 C 0 0 0 0 0 0 1.6816 3.3075 0.7514 O 0 0 0 0 0 0 9.6941 -5.3072 0.0652 H 0 0 0 0 0 0 8.8484 -7.1803 1.4702 H 0 0 0 0 0 0 6.5144 -7.9906 1.1902 H 0 0 0 0 0 0 5.8758 -5.0651 -1.9133 H 0 0 0 0 0 0 8.2048 -4.2534 -1.6276 H 0 0 0 0 0 0 3.4365 -11.7554 -1.9853 H 0 0 0 0 0 0 4.5956 -10.9757 -0.9406 H 0 0 0 0 0 0 3.3493 -11.7439 1.0918 H 0 0 0 0 0 0 3.7906 -13.1059 0.0790 H 0 0 0 0 0 0 1.0149 -10.9559 1.0046 H 0 0 0 0 0 0 -0.0913 -11.7944 -0.0671 H 0 0 0 0 0 0 0.6227 -9.6415 -1.0945 H 0 0 0 0 0 0 1.1506 -10.9855 -2.0699 H 0 0 0 0 0 0 4.1849 -4.3380 -0.1112 H 0 0 0 0 0 0 2.9828 -2.5486 0.0049 H 0 0 0 0 0 0 -0.7044 -0.5696 1.0461 H 0 0 0 0 0 0 -0.4224 1.8458 1.4917 H 0 0 0 0 0 0 3.3846 1.7803 -0.5370 H 0 0 0 0 0 0 3.1043 -0.6312 -0.9976 H 0 0 0 0 0 0 0.9536 3.7085 1.2002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03243444 > 23.0396 > 7.54262e-05 > 1 > ZINC03243444-3224 $$$$ ZINC03243818 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6015 3.1881 0.5491 C 0 0 0 0 0 0 -1.7945 3.7403 1.0525 C 0 0 0 0 0 0 -2.9897 3.6833 0.3030 C 0 0 0 0 0 0 -2.9622 3.0604 -0.9645 C 0 0 0 0 0 0 -1.7715 2.5046 -1.4700 C 0 0 0 0 0 0 -0.5784 2.5577 -0.7118 C 0 0 0 0 0 0 0.6674 2.0370 -1.1558 N 0 0 0 0 0 0 0.9428 1.1801 -2.1562 C 0 0 0 0 0 0 0.0980 0.6709 -2.8881 O 0 0 0 0 0 0 2.4182 0.8227 -2.3647 C 0 0 0 0 0 0 3.2327 1.4556 -1.3775 O 0 0 0 0 0 0 4.5589 1.2566 -1.4067 C 0 0 0 0 0 0 5.1499 0.5589 -2.2304 O 0 0 0 0 0 0 5.2844 2.0033 -0.2852 C 0 0 0 0 0 0 6.6824 1.7549 -0.3540 O 0 0 0 0 0 0 7.4895 2.3531 0.5858 C 0 0 0 0 0 0 7.0178 3.2034 1.6177 C 0 0 0 0 0 0 7.9210 3.7726 2.5373 C 0 0 0 0 0 0 9.2981 3.5010 2.4380 C 0 0 0 0 0 0 9.7736 2.6585 1.4169 C 0 0 0 0 0 0 8.8712 2.0895 0.4976 C 0 0 0 0 0 0 10.3992 4.2000 3.5658 Cl 0 0 0 0 0 0 -4.1311 4.2172 0.7966 N 0 0 0 0 0 0 -5.2171 4.7555 -0.0245 C 0 0 0 0 0 0 -6.4960 3.9121 0.1364 C 0 0 0 0 0 0 -6.8654 3.8667 1.5120 O 0 0 0 0 0 0 -5.8446 3.2778 2.3133 C 0 0 0 0 0 0 -4.5396 4.0919 2.1969 C 0 0 0 0 0 0 0.2947 3.2548 1.1475 H 0 0 0 0 0 0 -1.7768 4.2276 2.0155 H 0 0 0 0 0 0 -3.8568 2.9822 -1.5626 H 0 0 0 0 0 0 -1.8039 2.0459 -2.4463 H 0 0 0 0 0 0 1.4827 2.3093 -0.6286 H 0 0 0 0 0 0 2.5267 -0.2624 -2.3120 H 0 0 0 0 0 0 2.7156 1.1378 -3.3667 H 0 0 0 0 0 0 5.0868 3.0707 -0.3871 H 0 0 0 0 0 0 4.8899 1.6683 0.6745 H 0 0 0 0 0 0 5.9703 3.4362 1.7275 H 0 0 0 0 0 0 7.5592 4.4200 3.3224 H 0 0 0 0 0 0 10.8302 2.4489 1.3390 H 0 0 0 0 0 0 9.2404 1.4429 -0.2853 H 0 0 0 0 0 0 -5.4180 5.7786 0.2964 H 0 0 0 0 0 0 -4.9344 4.8258 -1.0747 H 0 0 0 0 0 0 -6.3473 2.9019 -0.2489 H 0 0 0 0 0 0 -7.3123 4.3544 -0.4349 H 0 0 0 0 0 0 -5.6813 2.2430 2.0074 H 0 0 0 0 0 0 -6.1795 3.2522 3.3504 H 0 0 0 0 0 0 -3.7694 3.6086 2.7977 H 0 0 0 0 0 0 -4.6851 5.0886 2.6156 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03243818 > 18.9941 > 0.000117213 > 1 > ZINC03243818-3225 $$$$ ZINC03245419 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.7763 0.3241 -0.8150 C 0 0 0 0 0 0 -0.8208 1.1122 0.5049 C 0 0 1 0 0 0 0.1227 0.9334 1.0255 H 0 0 0 0 0 0 -0.9737 2.6330 0.2812 C 0 0 0 0 0 0 -1.4007 3.0587 -0.7909 O 0 0 0 0 0 0 -0.6293 3.4158 1.3178 N 0 0 0 0 0 0 -0.6490 4.8307 1.4194 C 0 0 0 0 0 0 -0.7632 5.3848 2.7104 C 0 0 0 0 0 0 -0.7683 6.7803 2.8868 C 0 0 0 0 0 0 -0.6482 7.6342 1.7742 C 0 0 0 0 0 0 -0.5170 7.0967 0.4715 C 0 0 0 0 0 0 -0.5130 5.6927 0.3054 C 0 0 0 0 0 0 -0.3664 7.9688 -0.7282 C 0 0 0 0 0 0 -0.1476 7.5411 -1.8599 O 0 0 0 0 0 0 -0.4940 9.4755 -0.5311 C 0 0 0 0 0 0 -1.9098 0.6010 1.2756 O 0 0 0 0 0 0 -1.9685 0.7664 2.6126 C 0 0 0 0 0 0 -1.1460 1.3863 3.2905 O 0 0 0 0 0 0 -3.1993 0.1160 3.2382 C 0 0 0 0 0 0 -3.1725 -1.2811 2.9771 O 0 0 0 0 0 0 -4.2209 -2.0404 3.4429 C 0 0 0 0 0 0 -5.3124 -1.5227 4.1851 C 0 0 0 0 0 0 -6.3433 -2.3779 4.6226 C 0 0 0 0 0 0 -6.2965 -3.7523 4.3258 C 0 0 0 0 0 0 -5.2171 -4.2736 3.5902 C 0 0 0 0 0 0 -4.1864 -3.4194 3.1527 C 0 0 0 0 0 0 -7.6901 -4.9025 4.9190 Br 0 0 0 0 0 0 -0.6093 -0.7370 -0.6318 H 0 0 0 0 0 0 0.0269 0.6822 -1.4598 H 0 0 0 0 0 0 -1.7122 0.4238 -1.3665 H 0 0 0 0 0 0 -0.4350 2.9083 2.1729 H 0 0 0 0 0 0 -0.8550 4.7434 3.5755 H 0 0 0 0 0 0 -0.8625 7.1965 3.8795 H 0 0 0 0 0 0 -0.6511 8.7010 1.9429 H 0 0 0 0 0 0 -0.3985 5.2871 -0.6905 H 0 0 0 0 0 0 0.3131 9.8451 0.1004 H 0 0 0 0 0 0 -0.4377 9.9838 -1.4935 H 0 0 0 0 0 0 -1.4508 9.7186 -0.0702 H 0 0 0 0 0 0 -3.1983 0.3021 4.3127 H 0 0 0 0 0 0 -4.0944 0.5677 2.8094 H 0 0 0 0 0 0 -5.3847 -0.4751 4.4336 H 0 0 0 0 0 0 -7.1738 -1.9814 5.1877 H 0 0 0 0 0 0 -5.1813 -5.3286 3.3622 H 0 0 0 0 0 0 -3.3598 -3.8247 2.5876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03245419 > 2_S_16_4_1_3 > -1.94068 > 9.90975e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03245419-3226 $$$$ ZINC03245975 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6569 -2.9149 -0.1504 C 0 0 0 0 0 0 -2.1303 -3.1261 -0.3127 C 0 0 1 0 0 0 -1.7884 -3.6955 0.5530 H 0 0 0 0 0 0 -1.8129 -3.9515 -1.5717 C 0 0 0 0 0 0 -1.0484 -3.5890 -2.4649 O 0 0 0 0 0 0 -2.4803 -5.1158 -1.5506 O 0 0 0 0 0 0 -2.3446 -6.0629 -2.6144 C 0 0 1 0 0 0 -2.1199 -5.5703 -3.5628 H 0 0 0 0 0 0 -1.2114 -7.0479 -2.2726 C 0 0 0 0 0 0 -3.6905 -6.7803 -2.8205 C 0 0 0 0 0 0 -3.7202 -7.8730 -3.3833 O 0 0 0 0 0 0 -4.7759 -6.1388 -2.3513 N 0 0 0 0 0 0 -6.1477 -6.5135 -2.3741 C 0 0 0 0 0 0 -6.6740 -7.5306 -3.2081 C 0 0 0 0 0 0 -8.0498 -7.8321 -3.1806 C 0 0 0 0 0 0 -8.9138 -7.1198 -2.3276 C 0 0 0 0 0 0 -8.4008 -6.1016 -1.5036 C 0 0 0 0 0 0 -7.0256 -5.7987 -1.5302 C 0 0 0 0 0 0 -9.4553 -5.2216 -0.4605 Cl 0 0 0 0 0 0 -1.3759 -1.8589 -0.3480 N 0 0 0 0 0 0 -1.6921 -0.7490 -1.0681 C 0 0 0 0 0 0 -2.6878 -0.5381 -1.7601 O 0 0 0 0 0 0 -0.5772 0.2105 -0.8757 C 0 0 0 0 0 0 -0.4017 1.5125 -1.3729 C 0 0 0 0 0 0 0.7921 2.1816 -1.0081 C 0 0 0 0 0 0 1.7568 1.5492 -0.1782 C 0 0 0 0 0 0 1.5483 0.2341 0.3044 C 0 0 0 0 0 0 0.3535 -0.3992 -0.0756 C 0 0 0 0 0 0 -0.1626 -1.7510 0.2478 C 0 0 0 0 0 0 0.4231 -2.5892 0.9329 O 0 0 0 0 0 0 -4.1245 -2.5274 -1.0566 H 0 0 0 0 0 0 -4.1562 -3.8534 0.0926 H 0 0 0 0 0 0 -3.8753 -2.2215 0.6622 H 0 0 0 0 0 0 -0.2627 -6.5267 -2.1449 H 0 0 0 0 0 0 -1.4234 -7.5922 -1.3520 H 0 0 0 0 0 0 -1.0745 -7.7818 -3.0678 H 0 0 0 0 0 0 -4.5485 -5.2875 -1.8609 H 0 0 0 0 0 0 -6.0454 -8.0915 -3.8838 H 0 0 0 0 0 0 -8.4416 -8.6112 -3.8183 H 0 0 0 0 0 0 -9.9689 -7.3509 -2.3065 H 0 0 0 0 0 0 -6.6552 -5.0125 -0.8892 H 0 0 0 0 0 0 -1.1463 1.9753 -2.0057 H 0 0 0 0 0 0 0.9725 3.1850 -1.3673 H 0 0 0 0 0 0 2.6620 2.0775 0.0862 H 0 0 0 0 0 0 2.2713 -0.2652 0.9345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03245975 > 2_S_20_4_1_3 > 7_S_6_10_9_8 > 1.43589 > 0.000114263 > 1 > 2_S_20_4_1_3 > 7_S_6_10_9_8 > 2_S_20_4_1_3 > 7_S_6_10_9_8 > ZINC03245975-3227 $$$$ ZINC03246614 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.7226 -0.4438 1.7657 C 0 0 0 0 0 0 -5.3113 -1.6064 1.0634 O 0 0 0 0 0 0 -3.9606 -1.8548 0.9321 C 0 0 0 0 0 0 -2.9534 -1.0018 1.4476 C 0 0 0 0 0 0 -1.5929 -1.3154 1.2747 C 0 0 0 0 0 0 -1.2129 -2.4818 0.5822 C 0 0 0 0 0 0 -2.2136 -3.3365 0.0767 C 0 0 0 0 0 0 -3.5876 -3.0330 0.2448 C 0 0 0 0 0 0 -4.6078 -3.8300 -0.2323 O 0 0 0 0 0 0 -4.2698 -5.0543 -0.8663 C 0 0 0 0 0 0 0.2022 -2.8128 0.3858 C 0 0 0 0 0 0 1.2829 -1.9779 -0.0320 C 0 0 0 0 0 0 2.3636 -2.8160 -0.0145 C 0 0 0 0 0 0 1.9316 -4.0700 0.3689 N 0 0 0 0 0 0 0.6020 -4.0556 0.6114 N 0 0 0 0 0 0 2.6889 -5.2616 0.5242 C 0 0 0 0 0 0 3.9715 -5.3796 -0.0605 C 0 0 0 0 0 0 4.7224 -6.5614 0.0977 C 0 0 0 0 0 0 4.1994 -7.6364 0.8407 C 0 0 0 0 0 0 2.9228 -7.5303 1.4238 C 0 0 0 0 0 0 2.1711 -6.3495 1.2655 C 0 0 0 0 0 0 1.2604 -0.5644 -0.4105 C 0 0 0 0 0 0 2.3424 0.0708 -0.6872 N 0 0 0 0 0 0 2.2008 1.3787 -1.0352 N 0 0 0 0 0 0 3.2153 2.2229 -1.3307 C 0 0 0 0 0 0 2.9992 3.8013 -1.7495 S 0 0 0 0 0 0 4.4255 1.6490 -1.2476 N 0 0 0 0 0 0 -6.8116 -0.4023 1.7830 H 0 0 0 0 0 0 -5.3774 -0.4597 2.8003 H 0 0 0 0 0 0 -5.3664 0.4642 1.2773 H 0 0 0 0 0 0 -3.2000 -0.1000 1.9856 H 0 0 0 0 0 0 -0.8408 -0.6609 1.6899 H 0 0 0 0 0 0 -1.8950 -4.2276 -0.4421 H 0 0 0 0 0 0 -3.6905 -4.8858 -1.7750 H 0 0 0 0 0 0 -3.7121 -5.7103 -0.1965 H 0 0 0 0 0 0 -5.1839 -5.5750 -1.1510 H 0 0 0 0 0 0 3.3967 -2.6125 -0.2497 H 0 0 0 0 0 0 4.3911 -4.5756 -0.6447 H 0 0 0 0 0 0 5.7002 -6.6453 -0.3544 H 0 0 0 0 0 0 4.7750 -8.5432 0.9612 H 0 0 0 0 0 0 2.5171 -8.3541 1.9932 H 0 0 0 0 0 0 1.1931 -6.2818 1.7202 H 0 0 0 0 0 0 0.2925 -0.0619 -0.4542 H 0 0 0 0 0 0 1.2571 1.7426 -1.0755 H 0 0 0 0 0 0 4.4702 0.6782 -0.9812 H 0 0 0 0 0 0 5.2424 2.2038 -1.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03246614 > -17.8388 > 9.21796e-05 > 1 > ZINC03246614-3228 $$$$ ZINC03247009 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.5326 -4.7109 3.1706 C 0 0 0 0 0 0 3.1234 -4.3018 1.7452 C 0 0 1 0 0 0 2.1434 -4.7418 1.5476 H 0 0 0 0 0 0 3.0167 -2.7703 1.5758 C 0 0 0 0 0 0 3.5657 -2.0240 2.3848 O 0 0 0 0 0 0 2.3138 -2.3458 0.5116 N 0 0 0 0 0 0 2.0404 -1.0242 0.0722 C 0 0 0 0 0 0 2.0975 0.1120 0.9122 C 0 0 0 0 0 0 1.7926 1.3898 0.4050 C 0 0 0 0 0 0 1.4241 1.5555 -0.9515 C 0 0 0 0 0 0 1.3495 0.4165 -1.7802 C 0 0 0 0 0 0 1.6539 -0.8609 -1.2734 C 0 0 0 0 0 0 1.0855 2.8070 -1.5375 N 0 0 0 0 0 0 1.3026 4.0533 -1.0827 C 0 0 0 0 0 0 1.8752 4.3332 -0.0339 O 0 0 0 0 0 0 0.7982 5.1791 -1.9751 C 0 0 0 0 0 0 4.0978 -4.8372 0.8457 O 0 0 0 0 0 0 3.8279 -5.0285 -0.4678 C 0 0 0 0 0 0 2.7331 -4.7560 -0.9632 O 0 0 0 0 0 0 5.0036 -5.5659 -1.2163 C 0 0 0 0 0 0 6.3055 -5.3386 -0.7136 C 0 0 0 0 0 0 7.4223 -5.8247 -1.4152 C 0 0 0 0 0 0 7.2079 -6.5301 -2.6072 C 0 0 0 0 0 0 5.9822 -6.7651 -3.1048 N 0 0 0 0 0 0 4.9102 -6.2971 -2.4303 C 0 0 0 0 0 0 3.3718 -6.7402 -3.1993 S 0 0 0 0 0 0 3.7707 -7.6497 -4.7180 C 0 0 0 0 0 0 3.5471 -5.7951 3.2780 H 0 0 0 0 0 0 4.5267 -4.3373 3.4199 H 0 0 0 0 0 0 2.8356 -4.3124 3.9087 H 0 0 0 0 0 0 2.0313 -3.0888 -0.1174 H 0 0 0 0 0 0 2.3654 0.0299 1.9549 H 0 0 0 0 0 0 1.8420 2.2263 1.0854 H 0 0 0 0 0 0 1.0626 0.5099 -2.8172 H 0 0 0 0 0 0 1.5936 -1.7156 -1.9321 H 0 0 0 0 0 0 0.6507 2.7552 -2.4438 H 0 0 0 0 0 0 -0.2771 5.0936 -2.1310 H 0 0 0 0 0 0 0.9974 6.1465 -1.5127 H 0 0 0 0 0 0 1.3005 5.1563 -2.9421 H 0 0 0 0 0 0 6.4672 -4.7842 0.1998 H 0 0 0 0 0 0 8.4248 -5.6568 -1.0492 H 0 0 0 0 0 0 8.0411 -6.9177 -3.1746 H 0 0 0 0 0 0 4.3678 -7.0283 -5.3856 H 0 0 0 0 0 0 4.3383 -8.5501 -4.4826 H 0 0 0 0 0 0 2.8574 -7.9397 -5.2361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03247009 > 2_S_17_4_1_3 > -49.5776 > 8.83816e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03247009-3229 $$$$ ZINC03247299 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1931 16.5448 -1.5562 C 0 0 0 0 0 0 5.5930 15.6427 -2.4532 C 0 0 0 0 0 0 5.2108 14.3596 -2.0158 C 0 0 0 0 0 0 5.4244 13.9605 -0.6756 C 0 0 0 0 0 0 6.0315 14.8762 0.2159 C 0 0 0 0 0 0 6.4119 16.1600 -0.2210 C 0 0 0 0 0 0 5.0589 12.7231 -0.2548 N 0 0 0 0 0 0 5.8228 11.9946 0.7582 C 0 0 0 0 0 0 5.9580 10.5028 0.4070 C 0 0 0 0 0 0 3.9462 10.6268 -0.9917 C 0 0 0 0 0 0 3.7854 12.1154 -0.6423 C 0 0 0 0 0 0 4.7363 8.4295 -0.1284 C 0 0 0 0 0 0 3.3841 7.6783 -0.0329 C 0 0 0 0 0 0 3.5751 6.1617 -0.1340 C 0 0 0 0 0 0 4.7060 5.7097 -0.2955 O 0 0 0 0 0 0 2.4826 5.3878 -0.0402 N 0 0 0 0 0 0 2.5396 4.0379 -0.1136 N 0 0 0 0 0 0 1.4428 3.3731 -0.0175 C 0 0 0 0 0 0 1.3883 1.8962 -0.0839 C 0 0 0 0 0 0 0.1160 1.2935 0.0367 C 0 0 0 0 0 0 -0.0302 -0.1047 -0.0147 C 0 0 0 0 0 0 1.0970 -0.9252 -0.1881 C 0 0 0 0 0 0 2.3713 -0.3430 -0.3100 C 0 0 0 0 0 0 2.5262 1.0564 -0.2596 C 0 0 0 0 0 0 3.7936 1.5494 -0.3852 O 0 0 0 0 0 0 -1.7582 -0.8796 0.1515 Br 0 0 0 0 0 0 6.4858 17.5303 -1.8916 H 0 0 0 0 0 0 5.4295 15.9359 -3.4805 H 0 0 0 0 0 0 4.7713 13.6869 -2.7359 H 0 0 0 0 0 0 6.1995 14.6192 1.2508 H 0 0 0 0 0 0 6.8696 16.8534 0.4702 H 0 0 0 0 0 0 5.3350 12.1203 1.7265 H 0 0 0 0 0 0 6.8239 12.4191 0.8602 H 0 0 0 0 0 0 6.4375 9.9830 1.2385 H 0 0 0 0 0 0 6.6185 10.3886 -0.4553 H 0 0 0 0 0 0 4.5164 10.5261 -1.9176 H 0 0 0 0 0 0 2.9598 10.2046 -1.1833 H 0 0 0 0 0 0 3.0889 12.2320 0.1899 H 0 0 0 0 0 0 3.3233 12.6414 -1.4787 H 0 0 0 0 0 0 5.4122 8.0093 0.6204 H 0 0 0 0 0 0 5.2083 8.2412 -1.0956 H 0 0 0 0 0 0 2.7067 7.9802 -0.8315 H 0 0 0 0 0 0 2.8928 7.8944 0.9165 H 0 0 0 0 0 0 1.5622 5.7819 0.0894 H 0 0 0 0 0 0 0.4985 3.9029 0.1195 H 0 0 0 0 0 0 -0.7700 1.8964 0.1710 H 0 0 0 0 0 0 0.9838 -1.9990 -0.2274 H 0 0 0 0 0 0 3.2380 -0.9748 -0.4434 H 0 0 0 0 0 0 3.8180 2.4996 -0.3443 H 0 0 0 0 0 0 4.6355 9.8953 0.1039 N 0 3 0 0 0 0 4.0855 10.0428 0.9374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03247299 > 45.4055 > 9.60656e-05 > 1 > ZINC03247299-3230 $$$$ ZINC03247650 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.1455 4.3386 0.9696 C 0 0 0 0 0 0 2.8056 3.9570 1.6085 C 0 0 0 0 0 0 1.7151 4.0656 0.6566 N 0 0 0 0 0 0 1.2561 3.0536 -0.1924 C 0 0 0 0 0 0 1.7054 1.7253 -0.3490 C 0 0 0 0 0 0 1.0801 0.8717 -1.2765 C 0 0 0 0 0 0 0.0044 1.3440 -2.0504 C 0 0 0 0 0 0 -0.4439 2.6700 -1.8978 C 0 0 0 0 0 0 0.1701 3.5453 -0.9726 C 0 0 0 0 0 0 -0.0305 4.9134 -0.5869 C 0 0 0 0 0 0 0.9389 5.2034 0.4141 C 0 0 0 0 0 0 1.0006 6.4855 0.9951 C 0 0 0 0 0 0 0.1016 7.4889 0.5917 C 0 0 0 0 0 0 -0.8653 7.2275 -0.4002 C 0 0 0 0 0 0 -0.9255 5.9360 -0.9768 C 0 0 0 0 0 0 -1.7444 8.2925 -0.7399 N 0 0 0 0 0 0 -2.5997 8.4216 -1.7698 C 0 0 0 0 0 0 -2.7666 7.5823 -2.6504 O 0 0 0 0 0 0 -3.4038 9.7214 -1.8311 C 0 0 0 0 0 0 -2.9885 10.9482 -0.5396 S 0 0 0 0 0 0 -4.1096 12.2312 -0.9927 C 0 0 0 0 0 0 -4.9845 12.1637 -2.0045 N 0 0 0 0 0 0 -5.7384 13.3226 -2.1279 N 0 0 0 0 0 0 -5.4110 14.2255 -1.2041 C 0 0 0 0 0 0 -4.1441 13.7416 -0.0908 S 0 0 0 0 0 0 -6.0168 15.4625 -1.1147 N 0 0 0 0 0 0 4.9598 4.2544 1.6889 H 0 0 0 0 0 0 4.3753 3.6880 0.1252 H 0 0 0 0 0 0 4.1262 5.3653 0.6028 H 0 0 0 0 0 0 2.5932 4.5978 2.4644 H 0 0 0 0 0 0 2.8409 2.9368 1.9909 H 0 0 0 0 0 0 2.5318 1.3570 0.2396 H 0 0 0 0 0 0 1.4258 -0.1449 -1.3949 H 0 0 0 0 0 0 -0.4773 0.6914 -2.7638 H 0 0 0 0 0 0 -1.2676 3.0298 -2.4967 H 0 0 0 0 0 0 1.7387 6.7044 1.7515 H 0 0 0 0 0 0 0.1668 8.4644 1.0507 H 0 0 0 0 0 0 -1.6584 5.6890 -1.7286 H 0 0 0 0 0 0 -1.7108 9.1064 -0.1435 H 0 0 0 0 0 0 -3.2490 10.1685 -2.8138 H 0 0 0 0 0 0 -4.4618 9.4667 -1.7596 H 0 0 0 0 0 0 -6.8336 15.6421 -1.6796 H 0 0 0 0 0 0 -5.8846 16.0455 -0.3029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03247650 > -8.81104 > 0.000126726 > 1 > ZINC03247650-3231 $$$$ ZINC03248427 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.3600 5.1587 -2.7207 C 0 0 0 0 0 0 -7.5098 4.1912 -2.4918 C 0 0 0 0 0 0 -8.8268 4.6148 -2.7633 C 0 0 0 0 0 0 -9.9086 3.7394 -2.5647 C 0 0 0 0 0 0 -9.6806 2.4390 -2.0811 C 0 0 0 0 0 0 -8.3709 1.9994 -1.7977 C 0 0 0 0 0 0 -7.2742 2.8730 -2.0279 C 0 0 0 0 0 0 -5.9396 2.4969 -1.7355 N 0 0 0 0 0 0 -5.2211 1.5497 -2.3606 C 0 0 0 0 0 0 -5.6898 0.7609 -3.1769 O 0 0 0 0 0 0 -3.7393 1.4395 -1.9945 C 0 0 0 0 0 0 -3.0239 2.9520 -1.2642 S 0 0 0 0 0 0 -1.2673 2.6927 -1.2155 C 0 0 0 0 0 0 -0.3712 3.6933 -1.0702 C 0 0 0 0 0 0 1.1250 3.4081 -1.0248 C 0 0 2 0 0 0 1.5912 4.1979 -1.6153 H 0 0 0 0 0 0 1.4635 2.0590 -1.7107 C 0 0 0 0 0 0 0.4115 0.9688 -1.4670 C 0 0 0 0 0 0 0.7239 -0.2156 -1.4622 O 0 0 0 0 0 0 -0.8634 1.3553 -1.3101 N 0 0 0 0 0 0 1.6998 3.4829 0.3893 C 0 0 0 0 0 0 1.0486 2.8495 1.4735 C 0 0 0 0 0 0 1.5893 2.9234 2.7719 C 0 0 0 0 0 0 2.7862 3.6287 2.9979 C 0 0 0 0 0 0 3.4432 4.2567 1.9229 C 0 0 0 0 0 0 2.9053 4.1834 0.6243 C 0 0 0 0 0 0 3.5549 4.7883 -0.3981 F 0 0 0 0 0 0 -0.7789 5.0618 -1.0061 C 0 0 0 0 0 0 -1.1267 6.1652 -0.9749 N 0 0 0 0 0 0 -8.1854 0.5995 -1.2359 C 0 0 0 0 0 0 -5.6409 4.7356 -3.4227 H 0 0 0 0 0 0 -6.7109 6.1044 -3.1344 H 0 0 0 0 0 0 -5.8469 5.3734 -1.7832 H 0 0 0 0 0 0 -9.0159 5.6137 -3.1288 H 0 0 0 0 0 0 -10.9157 4.0675 -2.7777 H 0 0 0 0 0 0 -10.5215 1.7797 -1.9223 H 0 0 0 0 0 0 -5.4119 3.1413 -1.1673 H 0 0 0 0 0 0 -3.1891 1.1918 -2.9032 H 0 0 0 0 0 0 -3.6199 0.6053 -1.3034 H 0 0 0 0 0 0 2.4544 1.7054 -1.4224 H 0 0 0 0 0 0 1.4975 2.2068 -2.7904 H 0 0 0 0 0 0 -1.5507 0.6251 -1.2110 H 0 0 0 0 0 0 0.1334 2.2971 1.3211 H 0 0 0 0 0 0 1.0868 2.4362 3.5957 H 0 0 0 0 0 0 3.2027 3.6857 3.9932 H 0 0 0 0 0 0 4.3639 4.7962 2.0892 H 0 0 0 0 0 0 -7.4045 0.5780 -0.4764 H 0 0 0 0 0 0 -9.1033 0.2374 -0.7730 H 0 0 0 0 0 0 -7.9156 -0.0930 -2.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03248427 > 15_R_14_21_17_16 > 14.6411 > 0.000121576 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC03248427-3232 $$$$ ZINC03248428 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.6110 2.7276 -2.0446 C 0 0 0 0 0 0 -8.9888 1.6292 -3.0249 C 0 0 0 0 0 0 -10.3523 1.3508 -3.2507 C 0 0 0 0 0 0 -10.7301 0.3430 -4.1549 C 0 0 0 0 0 0 -9.7460 -0.4010 -4.8292 C 0 0 0 0 0 0 -8.3770 -0.1415 -4.6116 C 0 0 0 0 0 0 -7.9946 0.8980 -3.7215 C 0 0 0 0 0 0 -6.6354 1.1860 -3.4420 N 0 0 0 0 0 0 -5.7331 1.6865 -4.3017 C 0 0 0 0 0 0 -5.9299 1.8180 -5.5070 O 0 0 0 0 0 0 -4.3719 2.0751 -3.7248 C 0 0 0 0 0 0 -4.4561 2.7632 -2.0377 S 0 0 0 0 0 0 -2.7738 2.9804 -1.5108 C 0 0 0 0 0 0 -2.4116 3.1286 -0.2178 C 0 0 0 0 0 0 -0.9508 3.3196 0.1717 C 0 0 1 0 0 0 -0.8067 2.7192 1.0710 H 0 0 0 0 0 0 0.0005 2.7571 -0.9163 C 0 0 0 0 0 0 -0.5037 2.9885 -2.3471 C 0 0 0 0 0 0 0.2829 3.0959 -3.2799 O 0 0 0 0 0 0 -1.8302 3.0168 -2.5447 N 0 0 0 0 0 0 -0.6145 4.7688 0.5215 C 0 0 0 0 0 0 -1.0541 5.8360 -0.2963 C 0 0 0 0 0 0 -0.7352 7.1670 0.0356 C 0 0 0 0 0 0 0.0276 7.4434 1.1858 C 0 0 0 0 0 0 0.4739 6.3863 2.0013 C 0 0 0 0 0 0 0.1572 5.0552 1.6712 C 0 0 0 0 0 0 0.6008 4.0512 2.4639 F 0 0 0 0 0 0 -3.3679 3.0560 0.8419 C 0 0 0 0 0 0 -4.1512 2.9679 1.6893 N 0 0 0 0 0 0 -7.3555 -1.0049 -5.3331 C 0 0 0 0 0 0 -7.9944 3.4808 -2.5362 H 0 0 0 0 0 0 -9.4941 3.2288 -1.6476 H 0 0 0 0 0 0 -8.0533 2.3155 -1.2034 H 0 0 0 0 0 0 -11.1180 1.9106 -2.7335 H 0 0 0 0 0 0 -11.7764 0.1357 -4.3272 H 0 0 0 0 0 0 -10.0494 -1.1803 -5.5131 H 0 0 0 0 0 0 -6.3857 1.2346 -2.4667 H 0 0 0 0 0 0 -3.9144 2.8072 -4.3907 H 0 0 0 0 0 0 -3.7358 1.1897 -3.7260 H 0 0 0 0 0 0 0.0796 1.6763 -0.7967 H 0 0 0 0 0 0 1.0118 3.1493 -0.7995 H 0 0 0 0 0 0 -2.1469 3.1235 -3.4958 H 0 0 0 0 0 0 -1.6341 5.6464 -1.1873 H 0 0 0 0 0 0 -1.0740 7.9775 -0.5944 H 0 0 0 0 0 0 0.2736 8.4640 1.4413 H 0 0 0 0 0 0 1.0627 6.5916 2.8831 H 0 0 0 0 0 0 -6.5040 -1.2303 -4.6917 H 0 0 0 0 0 0 -7.7926 -1.9539 -5.6434 H 0 0 0 0 0 0 -6.9941 -0.4938 -6.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03248428 > 15_S_14_21_17_16 > 14.4837 > 0.000111357 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC03248428-3233 $$$$ ZINC03248471 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.3279 4.3209 2.7352 C 0 0 0 0 0 0 9.8659 3.9994 2.5040 C 0 0 0 0 0 0 9.1200 3.3391 3.5002 C 0 0 0 0 0 0 7.7601 3.0405 3.2892 C 0 0 0 0 0 0 7.1302 3.3962 2.0719 C 0 0 0 0 0 0 7.8815 4.0682 1.0840 C 0 0 0 0 0 0 9.2411 4.3662 1.2960 C 0 0 0 0 0 0 5.7602 3.1476 1.7844 N 0 0 0 0 0 0 4.8891 2.3164 2.3855 C 0 0 0 0 0 0 5.1578 1.5935 3.3408 O 0 0 0 0 0 0 3.4629 2.2843 1.8292 C 0 0 0 0 0 0 3.2917 2.9009 0.1194 S 0 0 0 0 0 0 1.5472 2.9481 -0.2118 C 0 0 0 0 0 0 0.9965 3.6800 -1.2050 C 0 0 0 0 0 0 -0.5082 3.6721 -1.4453 C 0 0 2 0 0 0 -0.7744 4.7061 -1.6686 H 0 0 0 0 0 0 -1.2812 3.2630 -0.1645 C 0 0 0 0 0 0 -0.5754 2.1726 0.6524 C 0 0 0 0 0 0 -1.2178 1.3916 1.3437 O 0 0 0 0 0 0 0.7653 2.1390 0.6217 N 0 0 0 0 0 0 -0.9131 2.8180 -2.6462 C 0 0 0 0 0 0 -0.3747 1.5233 -2.8331 C 0 0 0 0 0 0 -0.7577 0.7450 -3.9426 C 0 0 0 0 0 0 -1.6837 1.2522 -4.8735 C 0 0 0 0 0 0 -2.2284 2.5373 -4.6910 C 0 0 0 0 0 0 -1.8478 3.3167 -3.5825 C 0 0 0 0 0 0 -2.3874 4.5478 -3.4201 F 0 0 0 0 0 0 1.7872 4.5342 -2.0345 C 0 0 0 0 0 0 2.4374 5.2410 -2.6803 N 0 0 0 0 0 0 11.7925 3.5756 3.3814 H 0 0 0 0 0 0 11.8775 4.3377 1.7936 H 0 0 0 0 0 0 11.4278 5.2975 3.2095 H 0 0 0 0 0 0 9.5849 3.0591 4.4344 H 0 0 0 0 0 0 7.2221 2.5437 4.0821 H 0 0 0 0 0 0 7.4246 4.3590 0.1492 H 0 0 0 0 0 0 9.8012 4.8782 0.5268 H 0 0 0 0 0 0 5.3941 3.6228 0.9735 H 0 0 0 0 0 0 2.8320 2.8791 2.4904 H 0 0 0 0 0 0 3.1047 1.2557 1.8775 H 0 0 0 0 0 0 -2.3041 2.9640 -0.3976 H 0 0 0 0 0 0 -1.3617 4.1276 0.4949 H 0 0 0 0 0 0 1.2169 1.4492 1.2018 H 0 0 0 0 0 0 0.3315 1.1116 -2.1274 H 0 0 0 0 0 0 -0.3428 -0.2439 -4.0787 H 0 0 0 0 0 0 -1.9790 0.6559 -5.7248 H 0 0 0 0 0 0 -2.9422 2.9305 -5.3998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC03248471 > 15_R_14_21_17_16 > 17.4202 > 7.2409e-05 > 1 > 15_R_14_21_17_16 > 15_R_14_21_17_16 > ZINC03248471-3234 $$$$ ZINC03248473 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.5265 12.7946 4.9464 C 0 0 0 0 0 0 -2.5638 11.3276 4.5714 C 0 0 0 0 0 0 -3.0779 10.3782 5.4765 C 0 0 0 0 0 0 -3.1121 9.0133 5.1317 C 0 0 0 0 0 0 -2.6350 8.5820 3.8702 C 0 0 0 0 0 0 -2.1105 9.5381 2.9741 C 0 0 0 0 0 0 -2.0768 10.9025 3.3198 C 0 0 0 0 0 0 -2.6177 7.2241 3.4496 N 0 0 0 0 0 0 -3.2731 6.1585 3.9454 C 0 0 0 0 0 0 -4.0406 6.1930 4.9032 O 0 0 0 0 0 0 -3.0307 4.8121 3.2576 C 0 0 0 0 0 0 -2.3808 4.9259 1.5552 S 0 0 0 0 0 0 -2.0018 3.2615 1.0636 C 0 0 0 0 0 0 -1.1719 2.9567 0.0420 C 0 0 0 0 0 0 -0.8931 1.5076 -0.3382 C 0 0 1 0 0 0 0.1742 1.4632 -0.5593 H 0 0 0 0 0 0 -1.1574 0.5515 0.8539 C 0 0 0 0 0 0 -2.3675 0.9577 1.7056 C 0 0 0 0 0 0 -3.0175 0.1163 2.3139 O 0 0 0 0 0 0 -2.6541 2.2648 1.7997 N 0 0 0 0 0 0 -1.6466 1.0676 -1.5928 C 0 0 0 0 0 0 -3.0184 1.3687 -1.7611 C 0 0 0 0 0 0 -3.7023 0.9554 -2.9208 C 0 0 0 0 0 0 -3.0225 0.2355 -3.9212 C 0 0 0 0 0 0 -1.6587 -0.0732 -3.7582 C 0 0 0 0 0 0 -0.9734 0.3380 -2.5996 C 0 0 0 0 0 0 0.3365 0.0261 -2.4574 F 0 0 0 0 0 0 -0.4770 3.9701 -0.6881 C 0 0 0 0 0 0 0.0984 4.8007 -1.2522 N 0 0 0 0 0 0 -3.3508 13.0464 5.6143 H 0 0 0 0 0 0 -1.5900 13.0299 5.4524 H 0 0 0 0 0 0 -2.6075 13.4260 4.0611 H 0 0 0 0 0 0 -3.4475 10.6897 6.4428 H 0 0 0 0 0 0 -3.5036 8.3175 5.8581 H 0 0 0 0 0 0 -1.7319 9.2364 2.0084 H 0 0 0 0 0 0 -1.6747 11.6205 2.6196 H 0 0 0 0 0 0 -2.0761 7.0338 2.6202 H 0 0 0 0 0 0 -3.9731 4.2642 3.2462 H 0 0 0 0 0 0 -2.3319 4.2432 3.8716 H 0 0 0 0 0 0 -1.2556 -0.4820 0.5187 H 0 0 0 0 0 0 -0.2979 0.5714 1.5245 H 0 0 0 0 0 0 -3.4210 2.5206 2.4019 H 0 0 0 0 0 0 -3.5613 1.9135 -1.0030 H 0 0 0 0 0 0 -4.7509 1.1885 -3.0424 H 0 0 0 0 0 0 -3.5460 -0.0829 -4.8111 H 0 0 0 0 0 0 -1.1325 -0.6286 -4.5204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 3 0 0 0 M END > ZINC03248473 > 15_S_14_21_17_16 > 17.4202 > 7.18571e-05 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC03248473-3235 $$$$ ZINC03248509 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.1584 -4.5500 2.6508 C 0 0 0 0 0 0 3.3784 -4.1178 1.3973 C 0 0 1 0 0 0 2.3594 -4.4976 1.4991 H 0 0 0 0 0 0 3.3132 -2.5821 1.2408 C 0 0 0 0 0 0 4.1134 -1.8694 1.8438 O 0 0 0 0 0 0 2.3524 -2.1147 0.4242 N 0 0 0 0 0 0 2.0320 -0.7766 0.0736 C 0 0 0 0 0 0 2.3929 0.3484 0.8508 C 0 0 0 0 0 0 2.0191 1.6445 0.4468 C 0 0 0 0 0 0 1.2759 1.8411 -0.7416 C 0 0 0 0 0 0 0.9024 0.7142 -1.5036 C 0 0 0 0 0 0 1.2754 -0.5816 -1.0996 C 0 0 0 0 0 0 0.8462 3.1130 -1.2137 N 0 0 0 0 0 0 1.2248 4.3450 -0.8309 C 0 0 0 0 0 0 2.0622 4.5918 0.0315 O 0 0 0 0 0 0 0.5483 5.4989 -1.5583 C 0 0 0 0 0 0 4.0151 -4.7151 0.2665 O 0 0 0 0 0 0 3.3670 -4.8852 -0.9036 C 0 0 0 0 0 0 2.1991 -4.5467 -1.1111 O 0 0 0 0 0 0 4.1973 -5.5167 -1.9236 C 0 0 0 0 0 0 3.9070 -5.8401 -3.2253 C 0 0 0 0 0 0 5.0770 -6.4385 -3.7739 C 0 0 0 0 0 0 5.9813 -6.4284 -2.7549 C 0 0 0 0 0 0 5.4814 -5.8781 -1.6215 O 0 0 0 0 0 0 7.7543 -7.1051 -2.8710 Br 0 0 0 0 0 0 5.2027 -4.2398 2.5926 H 0 0 0 0 0 0 3.7324 -4.1071 3.5517 H 0 0 0 0 0 0 4.1396 -5.6329 2.7707 H 0 0 0 0 0 0 1.8522 -2.8354 -0.0811 H 0 0 0 0 0 0 2.9517 0.2449 1.7688 H 0 0 0 0 0 0 2.3121 2.4704 1.0770 H 0 0 0 0 0 0 0.3283 0.8316 -2.4107 H 0 0 0 0 0 0 0.9788 -1.4258 -1.7054 H 0 0 0 0 0 0 0.1823 3.0903 -1.9698 H 0 0 0 0 0 0 -0.5324 5.4579 -1.4231 H 0 0 0 0 0 0 0.9025 6.4528 -1.1660 H 0 0 0 0 0 0 0.7749 5.4662 -2.6238 H 0 0 0 0 0 0 2.9609 -5.6628 -3.7163 H 0 0 0 0 0 0 5.2385 -6.8232 -4.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC03248509 > 2_S_17_4_1_3 > -18.9576 > 0.000103848 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03248509-3236 $$$$ ZINC03248511 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.4357 6.9482 3.1355 C 0 0 0 0 0 0 0.9309 7.0748 1.6845 C 0 0 2 0 0 0 1.9835 7.3636 1.7223 H 0 0 0 0 0 0 0.1586 8.1493 0.8870 C 0 0 0 0 0 0 -0.9365 8.5407 1.2862 O 0 0 0 0 0 0 0.7584 8.5962 -0.2305 N 0 0 0 0 0 0 0.3194 9.5666 -1.1695 C 0 0 0 0 0 0 -0.6439 10.5611 -0.8811 C 0 0 0 0 0 0 -1.0121 11.5034 -1.8606 C 0 0 0 0 0 0 -0.4234 11.4705 -3.1474 C 0 0 0 0 0 0 0.5503 10.4882 -3.4241 C 0 0 0 0 0 0 0.9192 9.5466 -2.4449 C 0 0 0 0 0 0 -0.7275 12.3919 -4.1884 N 0 0 0 0 0 0 -1.7392 13.2716 -4.2897 C 0 0 0 0 0 0 -2.6277 13.4267 -3.4578 O 0 0 0 0 0 0 -1.7566 14.1139 -5.5580 C 0 0 0 0 0 0 0.7945 5.7927 1.0695 O 0 0 0 0 0 0 1.5022 5.4540 -0.0271 C 0 0 0 0 0 0 2.3074 6.1957 -0.5956 O 0 0 0 0 0 0 1.2157 4.1004 -0.4897 C 0 0 0 0 0 0 1.7159 3.4079 -1.5637 C 0 0 0 0 0 0 1.0978 2.1249 -1.5533 C 0 0 0 0 0 0 0.2723 2.1472 -0.4696 C 0 0 0 0 0 0 0.3199 3.3271 0.1960 O 0 0 0 0 0 0 -0.8344 0.7027 0.0811 Br 0 0 0 0 0 0 1.0338 6.2279 3.6928 H 0 0 0 0 0 0 0.4944 7.9046 3.6563 H 0 0 0 0 0 0 -0.6030 6.6164 3.1708 H 0 0 0 0 0 0 1.6009 8.0922 -0.4777 H 0 0 0 0 0 0 -1.1122 10.6293 0.0894 H 0 0 0 0 0 0 -1.7464 12.2468 -1.5904 H 0 0 0 0 0 0 1.0232 10.4429 -4.3940 H 0 0 0 0 0 0 1.6649 8.8029 -2.6865 H 0 0 0 0 0 0 -0.1127 12.3608 -4.9847 H 0 0 0 0 0 0 -1.8617 13.4798 -6.4382 H 0 0 0 0 0 0 -2.5970 14.8087 -5.5391 H 0 0 0 0 0 0 -0.8390 14.6953 -5.6461 H 0 0 0 0 0 0 2.4412 3.7882 -2.2686 H 0 0 0 0 0 0 1.2345 1.3007 -2.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC03248511 > 2_R_17_4_1_3 > -18.9576 > 5.90163e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03248511-3237 $$$$ ZINC03248531 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 14.3825 -8.3783 1.7871 C 0 0 0 0 0 0 13.3180 -7.5150 1.1423 C 0 0 0 0 0 0 12.7117 -6.4741 1.8736 C 0 0 0 0 0 0 11.7187 -5.6740 1.2765 C 0 0 0 0 0 0 11.3169 -5.9107 -0.0561 C 0 0 0 0 0 0 11.9300 -6.9502 -0.7863 C 0 0 0 0 0 0 12.9232 -7.7509 -0.1898 C 0 0 0 0 0 0 10.3803 -5.1553 -0.6596 N 0 0 0 0 0 0 9.2294 -4.5058 -0.2270 C 0 0 0 0 0 0 8.8107 -4.4442 1.0411 N 0 0 0 0 0 0 7.6302 -3.7263 1.1673 N 0 0 0 0 0 0 7.1886 -3.2682 -0.0094 C 0 0 0 0 0 0 8.1976 -3.6865 -1.3873 S 0 0 0 0 0 0 5.7203 -2.3192 -0.2362 S 0 0 0 0 0 0 5.1863 -2.1777 1.5072 C 0 0 0 0 0 0 3.9009 -1.3774 1.7246 C 0 0 0 0 0 0 3.5374 -1.1422 2.8737 O 0 0 0 0 0 0 3.2497 -0.9735 0.6195 N 0 0 0 0 0 0 2.0495 -0.2228 0.4827 C 0 0 0 0 0 0 1.1307 -0.0032 1.5376 C 0 0 0 0 0 0 -0.0404 0.7465 1.3159 C 0 0 0 0 0 0 -0.3137 1.2826 0.0446 C 0 0 0 0 0 0 0.5850 1.0401 -1.0257 C 0 0 0 0 0 0 1.7604 0.2998 -0.7963 C 0 0 0 0 0 0 0.3378 1.5221 -2.2914 O 0 0 0 0 0 0 -1.0048 1.9426 -2.5084 C 0 0 0 0 0 0 -1.4713 2.8048 -1.3252 C 0 0 0 0 0 0 -1.4587 2.0240 -0.1355 O 0 0 0 0 0 0 13.9227 -9.2309 2.2873 H 0 0 0 0 0 0 15.0850 -8.7538 1.0425 H 0 0 0 0 0 0 14.9485 -7.8106 2.5263 H 0 0 0 0 0 0 13.0030 -6.2819 2.8958 H 0 0 0 0 0 0 11.2743 -4.8770 1.8544 H 0 0 0 0 0 0 11.6420 -7.1513 -1.8074 H 0 0 0 0 0 0 13.3785 -8.5476 -0.7599 H 0 0 0 0 0 0 10.4372 -5.1909 -1.6644 H 0 0 0 0 0 0 5.9803 -1.7071 2.0885 H 0 0 0 0 0 0 5.0367 -3.1755 1.9211 H 0 0 0 0 0 0 3.7270 -1.2150 -0.2373 H 0 0 0 0 0 0 1.2973 -0.4000 2.5275 H 0 0 0 0 0 0 -0.7305 0.9172 2.1287 H 0 0 0 0 0 0 2.4371 0.1358 -1.6215 H 0 0 0 0 0 0 -1.0505 2.5133 -3.4360 H 0 0 0 0 0 0 -1.6504 1.0719 -2.6320 H 0 0 0 0 0 0 -0.8280 3.6775 -1.2029 H 0 0 0 0 0 0 -2.4837 3.1707 -1.4966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03248531 > -5.51339 > 6.4105e-05 > 1 > ZINC03248531-3238 $$$$ ZINC03249072 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.2473 6.7818 7.2695 C 0 0 0 0 0 0 -6.8721 6.7166 5.8034 C 0 0 0 0 0 0 -5.6573 6.1203 5.4099 C 0 0 0 0 0 0 -5.3136 6.0613 4.0467 C 0 0 0 0 0 0 -6.1768 6.6025 3.0758 C 0 0 0 0 0 0 -7.3943 7.2077 3.4593 C 0 0 0 0 0 0 -7.7361 7.2549 4.8271 C 0 0 0 0 0 0 -8.3373 7.7518 2.4684 C 0 0 0 0 0 0 -8.0984 8.5510 1.4052 C 0 0 0 0 0 0 -6.8358 9.2144 1.0480 C 0 0 0 0 0 0 -5.8137 9.2487 1.7356 O 0 0 0 0 0 0 -6.9018 9.8258 -0.1566 N 0 0 0 0 0 0 -8.1104 9.7987 -0.7211 C 0 0 0 0 0 0 -8.3836 10.3212 -1.8012 O 0 0 0 0 0 0 -9.3150 8.9679 0.2039 S 0 0 0 0 0 0 -5.7341 10.4573 -0.8045 C 0 0 0 0 0 0 -5.0074 9.5397 -1.8238 C 0 0 0 0 0 0 -4.6152 8.1686 -1.2652 C 0 0 0 0 0 0 -5.2468 7.1750 -1.6170 O 0 0 0 0 0 0 -3.6129 8.1604 -0.3717 N 0 0 0 0 0 0 -3.1138 7.0686 0.3848 C 0 0 0 0 0 0 -3.1528 5.7285 -0.0636 C 0 0 0 0 0 0 -2.6253 4.6970 0.7375 C 0 0 0 0 0 0 -2.0430 4.9817 1.9931 C 0 0 0 0 0 0 -1.9914 6.3266 2.4298 C 0 0 0 0 0 0 -2.5221 7.3580 1.6309 C 0 0 0 0 0 0 -1.5020 3.8618 2.8162 C 0 0 0 0 0 0 -1.5022 2.6878 2.4507 O 0 0 0 0 0 0 -0.9266 4.2011 4.1868 C 0 0 0 0 0 0 -8.3289 6.7288 7.3972 H 0 0 0 0 0 0 -6.8034 5.9541 7.8233 H 0 0 0 0 0 0 -6.8945 7.7163 7.7062 H 0 0 0 0 0 0 -4.9880 5.7037 6.1486 H 0 0 0 0 0 0 -4.3889 5.5973 3.7395 H 0 0 0 0 0 0 -5.8963 6.5416 2.0333 H 0 0 0 0 0 0 -8.6678 7.7104 5.1304 H 0 0 0 0 0 0 -9.3398 7.3615 2.5625 H 0 0 0 0 0 0 -5.0226 10.8024 -0.0527 H 0 0 0 0 0 0 -6.0546 11.3669 -1.3155 H 0 0 0 0 0 0 -4.1161 10.0364 -2.2082 H 0 0 0 0 0 0 -5.6537 9.3787 -2.6884 H 0 0 0 0 0 0 -3.2789 9.0693 -0.0955 H 0 0 0 0 0 0 -3.5816 5.4722 -1.0216 H 0 0 0 0 0 0 -2.6712 3.6777 0.3792 H 0 0 0 0 0 0 -1.5562 6.5911 3.3817 H 0 0 0 0 0 0 -2.4863 8.3752 1.9941 H 0 0 0 0 0 0 -0.0705 4.8671 4.0845 H 0 0 0 0 0 0 -1.6825 4.6814 4.8074 H 0 0 0 0 0 0 -0.5967 3.2919 4.6890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03249072 > 17.2713 > 9.05582e-05 > 1 > ZINC03249072-3239 $$$$ ZINC03249953 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.2329 7.4339 2.1195 C 0 0 0 0 0 0 8.0245 6.5346 1.8976 C 0 0 0 0 0 0 7.8702 5.5509 2.6159 O 0 0 0 0 0 0 7.1907 6.9089 0.9119 N 0 0 0 0 0 0 5.9926 6.2910 0.4585 C 0 0 0 0 0 0 5.1338 7.0636 -0.3504 C 0 0 0 0 0 0 3.9356 6.5211 -0.8525 C 0 0 0 0 0 0 3.5800 5.1831 -0.5617 C 0 0 0 0 0 0 4.4398 4.4091 0.2443 C 0 0 0 0 0 0 5.6379 4.9517 0.7457 C 0 0 0 0 0 0 2.3863 4.5602 -1.0144 N 0 0 0 0 0 0 1.4947 4.9501 -1.9442 C 0 0 0 0 0 0 1.5794 5.9840 -2.6022 O 0 0 0 0 0 0 0.3077 4.0114 -2.1828 C 0 0 0 0 0 0 0.4438 2.8431 -1.3785 O 0 0 0 0 0 0 -0.4905 1.8803 -1.4341 C 0 0 0 0 0 0 -1.4849 1.9420 -2.1545 O 0 0 0 0 0 0 -0.2036 0.7460 -0.5459 C 0 0 0 0 0 0 -0.9324 -0.4074 -0.3501 C 0 0 0 0 0 0 -0.3173 -1.2931 0.6158 C 0 0 0 0 0 0 -0.7142 -2.5587 1.1104 C 0 0 0 0 0 0 0.0457 -3.2611 2.0655 C 0 0 0 0 0 0 1.2398 -2.7058 2.5571 C 0 0 0 0 0 0 1.6706 -1.4506 2.0923 C 0 0 0 0 0 0 0.9037 -0.7568 1.1372 C 0 0 0 0 0 0 1.2520 0.8103 0.4249 S 0 0 0 0 0 0 -2.3992 -0.8653 -1.0898 Cl 0 0 0 0 0 0 8.9169 8.4370 2.4055 H 0 0 0 0 0 0 9.8598 7.0356 2.9179 H 0 0 0 0 0 0 9.8368 7.4965 1.2143 H 0 0 0 0 0 0 7.4287 7.7748 0.4563 H 0 0 0 0 0 0 5.3785 8.0878 -0.5905 H 0 0 0 0 0 0 3.3048 7.1578 -1.4537 H 0 0 0 0 0 0 4.1949 3.3848 0.4841 H 0 0 0 0 0 0 6.2717 4.3153 1.3444 H 0 0 0 0 0 0 2.1706 3.6611 -0.6093 H 0 0 0 0 0 0 0.2732 3.7469 -3.2413 H 0 0 0 0 0 0 -0.6154 4.5404 -1.9392 H 0 0 0 0 0 0 -1.6310 -2.9899 0.7362 H 0 0 0 0 0 0 -0.2889 -4.2262 2.4207 H 0 0 0 0 0 0 1.8244 -3.2443 3.2912 H 0 0 0 0 0 0 2.5872 -1.0172 2.4656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03249953 > -12.457 > 0.000109185 > 1 > ZINC03249953-3240 $$$$ ZINC03250055 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -8.8919 -4.2174 0.2603 C 0 0 0 0 0 0 -7.6386 -3.3897 0.0609 C 0 0 0 0 0 0 -7.7135 -2.1359 -0.5785 C 0 0 0 0 0 0 -6.5484 -1.3674 -0.7666 C 0 0 0 0 0 0 -5.2887 -1.8257 -0.3270 C 0 0 0 0 0 0 -5.2355 -3.0979 0.3153 C 0 0 0 0 0 0 -6.3931 -3.8736 0.5082 C 0 0 0 0 0 0 -3.5744 -3.4615 0.7730 S 0 0 0 0 0 0 -3.0975 -1.9013 0.0768 C 0 0 0 0 0 0 -4.0729 -1.1583 -0.4565 N 0 0 0 0 0 0 -1.7930 -1.3651 0.0271 N 0 0 0 0 0 0 -0.6466 -1.8900 0.4877 C 0 0 0 0 0 0 -0.5583 -2.9766 1.0531 O 0 0 0 0 0 0 0.6216 -1.0657 0.2786 C 0 0 0 0 0 0 0.3375 0.6310 -0.3311 S 0 0 0 0 0 0 1.9728 1.3184 -0.2351 C 0 0 0 0 0 0 2.0048 2.6550 -0.2385 N 0 0 0 0 0 0 3.2938 3.0944 -0.1729 C 0 0 0 0 0 0 4.4265 2.2385 -0.1122 C 0 0 0 0 0 0 5.5819 3.0978 -0.0537 C 0 0 0 0 0 0 6.9797 2.8964 0.0199 C 0 0 0 0 0 0 7.8684 3.9883 0.0639 C 0 0 0 0 0 0 7.3721 5.3051 0.0349 C 0 0 0 0 0 0 5.9854 5.5333 -0.0381 C 0 0 0 0 0 0 5.0959 4.4417 -0.0821 C 0 0 0 0 0 0 3.7044 4.4194 -0.1549 N 0 0 0 0 0 0 3.0899 5.2183 -0.1891 H 0 0 0 0 0 0 4.2577 0.9087 -0.1184 N 0 0 0 0 0 0 2.9956 0.4479 -0.1842 N 0 0 0 0 0 0 -8.8265 -4.8127 1.1717 H 0 0 0 0 0 0 -9.7731 -3.5800 0.3408 H 0 0 0 0 0 0 -9.0348 -4.8943 -0.5826 H 0 0 0 0 0 0 -8.6644 -1.7585 -0.9279 H 0 0 0 0 0 0 -6.6071 -0.4079 -1.2556 H 0 0 0 0 0 0 -6.3127 -4.8332 0.9975 H 0 0 0 0 0 0 -1.7098 -0.4574 -0.4058 H 0 0 0 0 0 0 1.2654 -1.5990 -0.4216 H 0 0 0 0 0 0 1.1545 -1.0165 1.2289 H 0 0 0 0 0 0 7.3663 1.8876 0.0423 H 0 0 0 0 0 0 8.9334 3.8137 0.1200 H 0 0 0 0 0 0 8.0566 6.1407 0.0688 H 0 0 0 0 0 0 5.6107 6.5464 -0.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC03250055 > -18.9126 > 0.000130483 > 1 > ZINC03250055-3241 $$$$ ZINC03250318 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.0230 2.8794 1.6389 C 0 0 0 0 0 0 -3.7677 3.1299 0.1416 C 0 0 1 0 0 0 -3.9137 2.2050 -0.4185 H 0 0 0 0 0 0 -4.7650 4.1639 -0.4032 C 0 0 0 0 0 0 -4.3682 5.3036 -0.6515 O 0 0 0 0 0 0 -6.0280 3.7367 -0.5609 N 0 0 0 0 0 0 -7.1672 4.4440 -1.0356 C 0 0 0 0 0 0 -7.0894 5.6262 -1.8098 C 0 0 0 0 0 0 -8.2633 6.2603 -2.2569 C 0 0 0 0 0 0 -9.5236 5.7181 -1.9430 C 0 0 0 0 0 0 -9.6230 4.5316 -1.1814 C 0 0 0 0 0 0 -8.4360 3.9028 -0.7377 C 0 0 0 0 0 0 -10.9427 3.9555 -0.8545 N 0 3 0 0 0 0 -11.9453 4.5387 -1.2538 O 0 0 0 0 0 0 -10.9742 2.9179 -0.2000 O 0 5 0 0 0 0 -2.4044 3.5865 -0.0779 N 0 0 0 0 0 0 -1.2439 2.9077 -0.0479 C 0 0 0 0 0 0 -1.1981 1.5183 0.2014 C 0 0 0 0 0 0 0.0348 0.8388 0.2229 C 0 0 0 0 0 0 1.2482 1.5200 -0.0022 C 0 0 0 0 0 0 1.1836 2.9200 -0.2536 C 0 0 0 0 0 0 -0.0434 3.6075 -0.2775 C 0 0 0 0 0 0 2.8094 3.5468 -0.5033 S 0 0 0 0 0 0 3.4319 1.9110 -0.2552 C 0 0 0 0 0 0 2.5205 0.9620 -0.0060 N 0 0 0 0 0 0 5.1669 1.6163 -0.3455 S 0 0 0 0 0 0 5.1950 -0.1690 -0.0154 C 0 0 0 0 0 0 -3.3326 2.1430 2.0487 H 0 0 0 0 0 0 -3.8993 3.7967 2.2168 H 0 0 0 0 0 0 -5.0328 2.5108 1.8206 H 0 0 0 0 0 0 -6.1897 2.7944 -0.2449 H 0 0 0 0 0 0 -6.1393 6.0636 -2.0801 H 0 0 0 0 0 0 -8.1942 7.1647 -2.8443 H 0 0 0 0 0 0 -10.4178 6.2150 -2.2922 H 0 0 0 0 0 0 -8.5095 2.9965 -0.1544 H 0 0 0 0 0 0 -2.4134 4.5613 -0.3717 H 0 0 0 0 0 0 -2.1037 0.9579 0.3770 H 0 0 0 0 0 0 0.0628 -0.2219 0.4143 H 0 0 0 0 0 0 -0.0455 4.6697 -0.4696 H 0 0 0 0 0 0 4.7679 -0.3848 0.9642 H 0 0 0 0 0 0 4.6239 -0.7081 -0.7717 H 0 0 0 0 0 0 6.2204 -0.5371 -0.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03250318 > 2_S_16_4_1_3 > -19.8852 > 0.000123626 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03250318-3242 $$$$ ZINC03250321 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.5192 7.7827 1.7303 C 0 0 0 0 0 0 1.1321 7.3765 0.3779 C 0 0 2 0 0 0 0.4376 7.6141 -0.4294 H 0 0 0 0 0 0 1.3847 5.8615 0.3409 C 0 0 0 0 0 0 2.5414 5.4463 0.4290 O 0 0 0 0 0 0 0.2950 5.0860 0.2229 N 0 0 0 0 0 0 0.1985 3.6681 0.1635 C 0 0 0 0 0 0 1.2793 2.8228 -0.1836 C 0 0 0 0 0 0 1.1007 1.4280 -0.2365 C 0 0 0 0 0 0 -0.1572 0.8646 0.0486 C 0 0 0 0 0 0 -1.2525 1.6920 0.3854 C 0 0 0 0 0 0 -1.0610 3.0928 0.4350 C 0 0 0 0 0 0 -2.5756 1.1062 0.6794 N 0 3 0 0 0 0 -2.6936 -0.1139 0.6316 O 0 0 0 0 0 0 -3.4967 1.8687 0.9557 O 0 5 0 0 0 0 2.3732 8.0961 0.1392 N 0 0 0 0 0 0 2.5826 9.3775 -0.2108 C 0 0 0 0 0 0 1.5146 10.2731 -0.4390 C 0 0 0 0 0 0 1.7705 11.6077 -0.8069 C 0 0 0 0 0 0 3.0887 12.0840 -0.9570 C 0 0 0 0 0 0 4.1533 11.1675 -0.7247 C 0 0 0 0 0 0 3.9076 9.8321 -0.3572 C 0 0 0 0 0 0 5.6937 11.9830 -0.9710 S 0 0 0 0 0 0 4.8015 13.4591 -1.3586 C 0 0 0 0 0 0 3.4658 13.3726 -1.3141 N 0 0 0 0 0 0 5.6841 14.9271 -1.7722 S 0 0 0 0 0 0 4.2907 16.0572 -2.0523 C 0 0 0 0 0 0 1.1908 7.5377 2.5548 H 0 0 0 0 0 0 0.3230 8.8532 1.7797 H 0 0 0 0 0 0 -0.4265 7.2727 1.9149 H 0 0 0 0 0 0 -0.5763 5.5909 0.2314 H 0 0 0 0 0 0 2.2551 3.2210 -0.4205 H 0 0 0 0 0 0 1.9327 0.7902 -0.4988 H 0 0 0 0 0 0 -0.2811 -0.2083 0.0047 H 0 0 0 0 0 0 -1.8965 3.7271 0.6934 H 0 0 0 0 0 0 3.1580 7.4490 0.1851 H 0 0 0 0 0 0 0.4901 9.9492 -0.3369 H 0 0 0 0 0 0 0.9506 12.2864 -0.9792 H 0 0 0 0 0 0 4.7451 9.1723 -0.1886 H 0 0 0 0 0 0 3.6870 16.1529 -1.1495 H 0 0 0 0 0 0 4.6590 17.0455 -2.3259 H 0 0 0 0 0 0 3.6560 15.6910 -2.8596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03250321 > 2_R_16_4_1_3 > -19.8852 > 7.72212e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03250321-3243 $$$$ ZINC03250557 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.7399 -4.7212 2.8014 C 0 0 0 0 0 0 3.1480 -4.2171 1.4740 C 0 0 1 0 0 0 2.1197 -4.5804 1.4156 H 0 0 0 0 0 0 3.1270 -2.6750 1.3798 C 0 0 0 0 0 0 3.8012 -2.0014 2.1576 O 0 0 0 0 0 0 2.3493 -2.1552 0.4143 N 0 0 0 0 0 0 2.1350 -0.7976 0.0626 C 0 0 0 0 0 0 2.2940 0.2786 0.9658 C 0 0 0 0 0 0 2.0390 1.5998 0.5510 C 0 0 0 0 0 0 1.6082 1.8667 -0.7703 C 0 0 0 0 0 0 1.4527 0.7901 -1.6682 C 0 0 0 0 0 0 1.7044 -0.5311 -1.2528 C 0 0 0 0 0 0 1.3543 3.1742 -1.2677 N 0 0 0 0 0 0 1.0824 4.3022 -0.5893 C 0 0 0 0 0 0 0.9779 4.3816 0.6312 O 0 0 0 0 0 0 0.8712 5.5499 -1.4359 C 0 0 0 0 0 0 3.9320 -4.7738 0.4164 O 0 0 0 0 0 0 3.4492 -4.9016 -0.8401 C 0 0 0 0 0 0 2.3136 -4.5387 -1.1608 O 0 0 0 0 0 0 4.4413 -5.4767 -1.7886 C 0 0 0 0 0 0 5.3652 -6.4730 -1.3800 C 0 0 0 0 0 0 6.2955 -6.9998 -2.2971 C 0 0 0 0 0 0 6.3153 -6.5484 -3.6290 C 0 0 0 0 0 0 5.3986 -5.5662 -4.0448 C 0 0 0 0 0 0 4.4665 -5.0321 -3.1339 C 0 0 0 0 0 0 3.6162 -4.0718 -3.5726 F 0 0 0 0 0 0 5.3640 -6.9643 -0.1167 F 0 0 0 0 0 0 3.6983 -5.8086 2.8604 H 0 0 0 0 0 0 4.7836 -4.4224 2.9074 H 0 0 0 0 0 0 3.1923 -4.3192 3.6545 H 0 0 0 0 0 0 1.9486 -2.8438 -0.2121 H 0 0 0 0 0 0 2.6074 0.1148 1.9862 H 0 0 0 0 0 0 2.1877 2.3942 1.2670 H 0 0 0 0 0 0 1.1307 0.9646 -2.6841 H 0 0 0 0 0 0 1.5720 -1.3389 -1.9587 H 0 0 0 0 0 0 1.3322 3.2602 -2.2704 H 0 0 0 0 0 0 0.0091 5.4271 -2.0912 H 0 0 0 0 0 0 0.6905 6.4146 -0.7965 H 0 0 0 0 0 0 1.7526 5.7563 -2.0428 H 0 0 0 0 0 0 6.9916 -7.7596 -1.9718 H 0 0 0 0 0 0 7.0299 -6.9556 -4.3296 H 0 0 0 0 0 0 5.4084 -5.2127 -5.0658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03250557 > 2_S_17_4_1_3 > -9.09086 > 0.000143812 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03250557-3244 $$$$ ZINC03250558 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.8175 5.9225 3.5924 C 0 0 0 0 0 0 -6.2766 5.6917 2.1709 C 0 0 2 0 0 0 -7.0061 5.0763 1.6398 H 0 0 0 0 0 0 -4.9187 4.9544 2.1629 C 0 0 0 0 0 0 -4.2621 4.8637 3.1997 O 0 0 0 0 0 0 -4.5317 4.4450 0.9803 N 0 0 0 0 0 0 -3.3465 3.7412 0.6419 C 0 0 0 0 0 0 -2.9764 3.7179 -0.7180 C 0 0 0 0 0 0 -1.8237 3.0262 -1.1360 C 0 0 0 0 0 0 -1.0266 2.3301 -0.1965 C 0 0 0 0 0 0 -1.3990 2.3536 1.1636 C 0 0 0 0 0 0 -2.5519 3.0447 1.5818 C 0 0 0 0 0 0 0.1615 1.6253 -0.5339 N 0 0 0 0 0 0 0.5787 1.1820 -1.7324 C 0 0 0 0 0 0 -0.0429 1.3030 -2.7841 O 0 0 0 0 0 0 1.9204 0.4624 -1.7414 C 0 0 0 0 0 0 -6.1560 6.9714 1.5462 O 0 0 0 0 0 0 -6.1499 7.1111 0.2014 C 0 0 0 0 0 0 -6.2306 6.1507 -0.5699 O 0 0 0 0 0 0 -5.9924 8.5249 -0.2368 C 0 0 0 0 0 0 -5.2620 8.8176 -1.4154 C 0 0 0 0 0 0 -5.1036 10.1494 -1.8451 C 0 0 0 0 0 0 -5.6701 11.2053 -1.1090 C 0 0 0 0 0 0 -6.4009 10.9255 0.0597 C 0 0 0 0 0 0 -6.5662 9.5963 0.4955 C 0 0 0 0 0 0 -7.3065 9.3765 1.6096 F 0 0 0 0 0 0 -4.6808 7.8336 -2.1440 F 0 0 0 0 0 0 -6.1499 6.5633 4.1699 H 0 0 0 0 0 0 -7.7960 6.4014 3.5653 H 0 0 0 0 0 0 -6.9215 4.9805 4.1319 H 0 0 0 0 0 0 -5.1329 4.6941 0.2029 H 0 0 0 0 0 0 -3.5676 4.2401 -1.4569 H 0 0 0 0 0 0 -1.5684 3.0517 -2.1847 H 0 0 0 0 0 0 -0.8096 1.8340 1.9044 H 0 0 0 0 0 0 -2.8107 3.0220 2.6298 H 0 0 0 0 0 0 0.7576 1.3881 0.2419 H 0 0 0 0 0 0 1.8767 -0.4378 -1.1287 H 0 0 0 0 0 0 2.1853 0.1683 -2.7575 H 0 0 0 0 0 0 2.7079 1.1130 -1.3612 H 0 0 0 0 0 0 -4.5393 10.3554 -2.7433 H 0 0 0 0 0 0 -5.5463 12.2261 -1.4408 H 0 0 0 0 0 0 -6.8456 11.7307 0.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03250558 > 2_R_17_4_1_3 > -9.67069 > 6.05538e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03250558-3245 $$$$ ZINC03250818 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.9434 5.1226 -2.1473 C 0 0 0 0 0 0 7.5452 4.5125 -0.8924 C 0 0 0 0 0 0 8.6508 5.1443 -0.2836 C 0 0 0 0 0 0 9.2271 4.6058 0.8818 C 0 0 0 0 0 0 8.7009 3.4285 1.4435 C 0 0 0 0 0 0 7.5995 2.7925 0.8410 C 0 0 0 0 0 0 7.0104 3.3301 -0.3244 C 0 0 0 0 0 0 5.9668 2.7201 -0.9178 N 0 0 0 0 0 0 4.8564 2.0238 -0.4550 C 0 0 0 0 0 0 4.6231 1.7083 0.8230 N 0 0 0 0 0 0 3.4342 1.0106 0.9797 N 0 0 0 0 0 0 2.8011 0.8220 -0.1838 C 0 0 0 0 0 0 3.6229 1.4936 -1.5856 S 0 0 0 0 0 0 1.2650 -0.0205 -0.3729 S 0 0 0 0 0 0 0.9417 -0.4469 1.3757 C 0 0 0 0 0 0 -0.3571 -1.2156 1.6265 C 0 0 0 0 0 0 -0.6493 -1.5199 2.7800 O 0 0 0 0 0 0 -1.1000 -1.5096 0.5471 N 0 0 0 0 0 0 -2.3354 -2.1980 0.4208 C 0 0 0 0 0 0 -3.0605 -2.7427 1.5081 C 0 0 0 0 0 0 -4.2786 -3.4095 1.2833 C 0 0 0 0 0 0 -4.7802 -3.5369 -0.0239 C 0 0 0 0 0 0 -4.0641 -2.9977 -1.1089 C 0 0 0 0 0 0 -2.8355 -2.3236 -0.8957 C 0 0 0 0 0 0 -2.0770 -1.7689 -1.9087 O 0 0 0 0 0 0 -2.5519 -1.8800 -3.2422 C 0 0 0 0 0 0 5.8801 5.3165 -2.0030 H 0 0 0 0 0 0 7.4229 6.0688 -2.3990 H 0 0 0 0 0 0 7.0661 4.4478 -2.9943 H 0 0 0 0 0 0 9.0637 6.0484 -0.7064 H 0 0 0 0 0 0 10.0725 5.0947 1.3443 H 0 0 0 0 0 0 9.1406 3.0096 2.3366 H 0 0 0 0 0 0 7.2162 1.8849 1.2838 H 0 0 0 0 0 0 5.8785 2.9736 -1.8875 H 0 0 0 0 0 0 1.7678 -1.0478 1.7575 H 0 0 0 0 0 0 0.9120 0.4680 1.9685 H 0 0 0 0 0 0 -0.7183 -1.1857 -0.3319 H 0 0 0 0 0 0 -2.7066 -2.6642 2.5242 H 0 0 0 0 0 0 -4.8265 -3.8227 2.1179 H 0 0 0 0 0 0 -5.7159 -4.0494 -0.1946 H 0 0 0 0 0 0 -4.4811 -3.1157 -2.0967 H 0 0 0 0 0 0 -3.5158 -1.3843 -3.3649 H 0 0 0 0 0 0 -1.8453 -1.3965 -3.9167 H 0 0 0 0 0 0 -2.6387 -2.9232 -3.5492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03250818 > -21.3903 > 0.000125907 > 1 > ZINC03250818-3246 $$$$ ZINC03250822 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.5503 -2.5919 -9.9638 C 0 0 0 0 0 0 4.3624 -1.9205 -8.6153 C 0 0 0 0 0 0 4.0293 -2.7054 -7.4922 C 0 0 0 0 0 0 3.8478 -2.1076 -6.2316 C 0 0 0 0 0 0 3.9924 -0.7132 -6.0782 C 0 0 0 0 0 0 4.3326 0.0711 -7.1997 C 0 0 0 0 0 0 4.5161 -0.5217 -8.4675 C 0 0 0 0 0 0 4.8748 0.3535 -9.6555 C 0 0 0 0 0 0 3.8394 -0.1112 -4.8837 N 0 0 0 0 0 0 3.0294 -0.3401 -3.7771 C 0 0 0 0 0 0 2.1866 -1.3686 -3.6389 N 0 0 0 0 0 0 1.5133 -1.3333 -2.4264 N 0 0 0 0 0 0 1.8641 -0.2775 -1.6837 C 0 0 0 0 0 0 3.0645 0.7745 -2.4212 S 0 0 0 0 0 0 1.2145 0.0945 -0.0876 S 0 0 0 0 0 0 0.1079 -1.3461 0.1252 C 0 0 0 0 0 0 -0.6544 -1.3840 1.4509 C 0 0 0 0 0 0 -1.3326 -2.3733 1.7146 O 0 0 0 0 0 0 -0.5193 -0.3127 2.2524 N 0 0 0 0 0 0 -1.0838 -0.0419 3.5288 C 0 0 0 0 0 0 -0.5411 1.0412 4.2537 C 0 0 0 0 0 0 -1.0520 1.3841 5.5206 C 0 0 0 0 0 0 -2.1169 0.6490 6.0734 C 0 0 0 0 0 0 -2.6714 -0.4268 5.3554 C 0 0 0 0 0 0 -2.1616 -0.7711 4.0883 C 0 0 0 0 0 0 3.8399 -2.1961 -10.6897 H 0 0 0 0 0 0 5.5605 -2.4234 -10.3372 H 0 0 0 0 0 0 4.3942 -3.6689 -9.8975 H 0 0 0 0 0 0 3.9103 -3.7746 -7.5872 H 0 0 0 0 0 0 3.6006 -2.7343 -5.3875 H 0 0 0 0 0 0 4.4486 1.1396 -7.0952 H 0 0 0 0 0 0 4.1118 0.2756 -10.4303 H 0 0 0 0 0 0 4.9545 1.4027 -9.3702 H 0 0 0 0 0 0 5.8320 0.0488 -10.0788 H 0 0 0 0 0 0 4.2960 0.7850 -4.8382 H 0 0 0 0 0 0 -0.6227 -1.3626 -0.6844 H 0 0 0 0 0 0 0.6933 -2.2629 0.0453 H 0 0 0 0 0 0 0.1190 0.3808 1.8904 H 0 0 0 0 0 0 0.2769 1.6176 3.8468 H 0 0 0 0 0 0 -0.6262 2.2118 6.0688 H 0 0 0 0 0 0 -2.5100 0.9106 7.0454 H 0 0 0 0 0 0 -3.4919 -0.9911 5.7741 H 0 0 0 0 0 0 -2.6206 -1.5958 3.5645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03250822 > -12.1758 > 0.000148415 > 1 > ZINC03250822-3247 $$$$ ZINC03251977 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4360 1.8489 -1.1215 C 0 0 0 0 0 0 -0.2984 0.9578 -0.0979 C 0 0 0 0 0 0 -1.6170 0.4194 -0.6872 C 0 0 0 0 0 0 -0.5075 1.6330 1.2093 N 0 0 0 0 0 0 -0.7563 3.0395 1.2077 C 0 0 0 0 0 0 -1.9828 3.5497 0.7261 C 0 0 0 0 0 0 -2.2133 4.9390 0.7059 C 0 0 0 0 0 0 -1.2217 5.8261 1.1665 C 0 0 0 0 0 0 0.0008 5.3237 1.6519 C 0 0 0 0 0 0 0.2338 3.9351 1.6730 C 0 0 0 0 0 0 -0.4714 0.9686 2.4007 C 0 0 0 0 0 0 -0.6527 1.5374 3.4796 O 0 0 0 0 0 0 -0.1942 -0.5420 2.4179 C 0 0 0 0 0 0 -0.3913 -1.3401 4.0420 S 0 0 0 0 0 0 -0.0279 -3.0796 3.6111 C 0 0 0 0 0 0 0.2507 -3.4792 2.4002 N 0 0 0 0 0 0 0.4718 -4.8326 2.2849 C 0 0 0 0 0 0 0.4244 -5.7787 3.2742 C 0 0 0 0 0 0 0.7000 -7.1078 2.8192 C 0 0 0 0 0 0 0.9594 -7.1368 1.4712 C 0 0 0 0 0 0 0.8714 -5.5513 0.7493 S 0 0 0 0 0 0 1.2904 -8.3586 0.6799 C 0 0 0 0 0 0 1.7041 -9.5280 1.5910 C 0 0 0 0 0 0 0.7756 -9.6461 2.8162 C 0 0 0 0 0 0 0.7456 -8.3554 3.6631 C 0 0 0 0 0 0 0.1087 -5.2961 4.6459 C 0 0 0 0 0 0 0.0348 -6.0519 5.6200 O 0 0 0 0 0 0 -0.0915 -3.9552 4.7370 N 0 0 0 0 0 0 -0.3650 -3.4504 6.0177 N 0 0 0 0 0 0 -0.1646 2.7070 -1.4262 H 0 0 0 0 0 0 1.3742 2.2283 -0.7147 H 0 0 0 0 0 0 0.6773 1.2884 -2.0252 H 0 0 0 0 0 0 0.3679 0.1065 0.0363 H 0 0 0 0 0 0 -1.4217 -0.2171 -1.5509 H 0 0 0 0 0 0 -2.1802 -0.1748 0.0321 H 0 0 0 0 0 0 -2.2661 1.2250 -1.0286 H 0 0 0 0 0 0 -2.7590 2.8828 0.3842 H 0 0 0 0 0 0 -3.1546 5.3244 0.3419 H 0 0 0 0 0 0 -1.4011 6.8915 1.1541 H 0 0 0 0 0 0 0.7593 6.0031 2.0126 H 0 0 0 0 0 0 1.1730 3.5588 2.0519 H 0 0 0 0 0 0 -0.8648 -1.0434 1.7218 H 0 0 0 0 0 0 0.8287 -0.7156 2.0841 H 0 0 0 0 0 0 0.4158 -8.6450 0.0950 H 0 0 0 0 0 0 2.0839 -8.1423 -0.0364 H 0 0 0 0 0 0 2.7228 -9.3613 1.9439 H 0 0 0 0 0 0 1.7225 -10.4596 1.0246 H 0 0 0 0 0 0 1.0595 -10.4953 3.4383 H 0 0 0 0 0 0 -0.2340 -9.8536 2.4592 H 0 0 0 0 0 0 1.6333 -8.3235 4.2957 H 0 0 0 0 0 0 -0.1053 -8.3931 4.3442 H 0 0 0 0 0 0 -1.3180 -3.0944 6.0381 H 0 0 0 0 0 0 -0.3031 -4.2335 6.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03251977 > 49.964 > 0.000123277 > 1 > ZINC03251977-3248 $$$$ ZINC03253379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2171 -0.5742 1.0360 C 0 0 0 0 0 0 -0.9445 -0.9242 0.4367 N 0 0 0 0 0 0 -0.4547 -2.1373 0.1390 C 0 0 0 0 0 0 0.7581 -2.1322 -0.4111 N 0 0 0 0 0 0 1.0998 -0.7974 -0.4828 N 0 0 0 0 0 0 0.0615 -0.1260 0.0307 C 0 0 0 0 0 0 -0.0344 1.6281 0.1822 S 0 0 0 0 0 0 1.6181 2.0667 -0.4293 C 0 0 0 0 0 0 1.7893 3.5727 -0.3789 C 0 0 0 0 0 0 1.3819 4.3690 -1.4684 C 0 0 0 0 0 0 1.5336 5.7689 -1.4194 C 0 0 0 0 0 0 2.1021 6.3871 -0.2806 C 0 0 0 0 0 0 2.4874 5.5854 0.8158 C 0 0 0 0 0 0 2.3360 4.1858 0.7667 C 0 0 0 0 0 0 2.2589 7.8784 -0.2032 C 0 0 0 0 0 0 2.1871 8.4829 0.8675 O 0 0 0 0 0 0 2.5488 8.4958 -1.3541 N 0 0 0 0 0 0 2.7479 9.8719 -1.3892 N 0 0 0 0 0 0 3.1607 10.5543 -2.5227 C 0 0 0 0 0 0 3.4119 9.9583 -3.7039 C 0 0 0 0 0 0 3.3638 12.0020 -2.3236 C 0 0 0 0 0 0 2.4447 12.7573 -1.5590 C 0 0 0 0 0 0 2.6297 14.1421 -1.3769 C 0 0 0 0 0 0 3.7345 14.7882 -1.9612 C 0 0 0 0 0 0 4.6521 14.0486 -2.7295 C 0 0 0 0 0 0 4.4654 12.6641 -2.9119 C 0 0 0 0 0 0 3.9616 16.4831 -1.7391 Cl 0 0 0 0 0 0 -2.7800 0.0638 0.3539 H 0 0 0 0 0 0 -2.7975 -1.4732 1.2445 H 0 0 0 0 0 0 -2.0469 -0.0351 1.9684 H 0 0 0 0 0 0 -0.9971 -3.0524 0.3281 H 0 0 0 0 0 0 2.3812 1.5813 0.1807 H 0 0 0 0 0 0 1.7436 1.7101 -1.4526 H 0 0 0 0 0 0 0.9408 3.9067 -2.3400 H 0 0 0 0 0 0 1.1945 6.3602 -2.2575 H 0 0 0 0 0 0 2.9008 6.0485 1.7014 H 0 0 0 0 0 0 2.6338 3.5861 1.6149 H 0 0 0 0 0 0 2.6644 8.0006 -2.2233 H 0 0 0 0 0 0 2.6961 10.3364 -0.4870 H 0 0 0 0 0 0 3.7446 10.5335 -4.5561 H 0 0 0 0 0 0 3.2923 8.8975 -3.8577 H 0 0 0 0 0 0 1.5819 12.2803 -1.1170 H 0 0 0 0 0 0 1.9219 14.7112 -0.7923 H 0 0 0 0 0 0 5.5002 14.5448 -3.1779 H 0 0 0 0 0 0 5.1832 12.1091 -3.4978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03253379 > -3.40152 > 6.40814e-05 > 1 > ZINC03253379-3249 $$$$ ZINC03253719 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -14.2772 4.1621 1.7552 C 0 0 0 0 0 0 -12.9092 4.5361 1.7025 O 0 0 0 0 0 0 -12.0380 3.7493 0.9776 C 0 0 0 0 0 0 -12.4327 2.5840 0.2761 C 0 0 0 0 0 0 -11.4901 1.8277 -0.4440 C 0 0 0 0 0 0 -10.1348 2.2147 -0.4793 C 0 0 0 0 0 0 -9.7433 3.3779 0.2197 C 0 0 0 0 0 0 -10.6825 4.1490 0.9489 C 0 0 0 0 0 0 -10.3523 5.2920 1.6485 O 0 0 0 0 0 0 -8.9992 5.7209 1.6470 C 0 0 0 0 0 0 -9.1533 1.4236 -1.2375 C 0 0 0 0 0 0 -9.3901 0.4329 -2.1642 C 0 0 0 0 0 0 -7.9273 -0.2511 -2.8225 S 0 0 0 0 0 0 -7.0164 0.8502 -1.7996 C 0 0 0 0 0 0 -7.7802 1.6419 -1.0492 N 0 0 0 0 0 0 -5.6192 0.9783 -1.6944 N 0 0 0 0 0 0 -4.6628 0.3024 -2.3487 C 0 0 0 0 0 0 -4.8807 -0.5753 -3.1806 O 0 0 0 0 0 0 -3.2156 0.6743 -2.0143 C 0 0 0 0 0 0 -3.1958 1.7029 -1.0297 O 0 0 0 0 0 0 -2.0243 2.1844 -0.5936 C 0 0 0 0 0 0 -0.9255 1.7977 -0.9897 O 0 0 0 0 0 0 -2.1710 3.2327 0.4162 C 0 0 0 0 0 0 -1.1864 3.9333 1.0651 C 0 0 0 0 0 0 -1.7002 4.8867 1.9945 C 0 0 0 0 0 0 -3.0706 4.9002 2.0416 C 0 0 0 0 0 0 -3.7634 3.7382 0.9409 S 0 0 0 0 0 0 -14.7291 4.1617 0.7625 H 0 0 0 0 0 0 -14.4050 3.1806 2.2135 H 0 0 0 0 0 0 -14.8224 4.8829 2.3644 H 0 0 0 0 0 0 -13.4571 2.2465 0.2756 H 0 0 0 0 0 0 -11.8198 0.9411 -0.9635 H 0 0 0 0 0 0 -8.7057 3.6684 0.1827 H 0 0 0 0 0 0 -8.3420 4.9702 2.0880 H 0 0 0 0 0 0 -8.6566 5.9564 0.6386 H 0 0 0 0 0 0 -8.9102 6.6279 2.2447 H 0 0 0 0 0 0 -10.3416 0.0620 -2.5096 H 0 0 0 0 0 0 -5.2875 1.6701 -1.0402 H 0 0 0 0 0 0 -2.7158 1.0057 -2.9264 H 0 0 0 0 0 0 -2.6963 -0.2146 -1.6514 H 0 0 0 0 0 0 -0.1273 3.7906 0.9021 H 0 0 0 0 0 0 -1.0536 5.5188 2.5868 H 0 0 0 0 0 0 -3.7144 5.5174 2.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03253719 > -22.3699 > 0.000115592 > 1 > ZINC03253719-3250 $$$$ ZINC03256759 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.8168 13.8176 1.8648 C 0 0 0 0 0 0 -5.9297 12.4068 1.9760 O 0 0 0 0 0 0 -5.5682 11.6369 0.8917 C 0 0 0 0 0 0 -5.0192 12.1571 -0.3067 C 0 0 0 0 0 0 -4.6621 11.2925 -1.3594 C 0 0 0 0 0 0 -4.8537 9.9042 -1.2324 C 0 0 0 0 0 0 -5.4212 9.3738 -0.0570 C 0 0 0 0 0 0 -5.7565 10.2445 1.0052 C 0 0 0 0 0 0 -5.5513 7.9637 0.0460 N 0 0 0 0 0 0 -6.6148 7.2194 0.4504 C 0 0 0 0 0 0 -8.1211 7.7428 0.9177 S 0 0 0 0 0 0 -6.3445 5.8925 0.4057 N 0 0 0 0 0 0 -5.1657 5.3302 0.0177 N 0 0 0 0 0 0 -5.1022 4.0462 0.0413 C 0 0 0 0 0 0 -3.8890 3.3101 -0.3483 C 0 0 0 0 0 0 -3.8994 1.8996 -0.3167 C 0 0 0 0 0 0 -2.7530 1.1673 -0.6841 C 0 0 0 0 0 0 -1.5727 1.8299 -1.0900 C 0 0 0 0 0 0 -1.5635 3.2449 -1.1208 C 0 0 0 0 0 0 -2.7103 3.9769 -0.7536 C 0 0 0 0 0 0 -0.3766 1.0225 -1.4719 C 0 0 0 0 0 0 -0.3551 -0.2092 -1.4556 O 0 0 0 0 0 0 0.6752 1.7778 -1.8358 O 0 0 0 0 0 0 1.8814 1.1438 -2.2235 C 0 0 0 0 0 0 -4.7799 14.1238 1.7203 H 0 0 0 0 0 0 -6.4265 14.2032 1.0465 H 0 0 0 0 0 0 -6.1714 14.2800 2.7858 H 0 0 0 0 0 0 -4.8561 13.2153 -0.4407 H 0 0 0 0 0 0 -4.2390 11.6964 -2.2672 H 0 0 0 0 0 0 -4.5747 9.2518 -2.0469 H 0 0 0 0 0 0 -6.1647 9.8484 1.9236 H 0 0 0 0 0 0 -4.7849 7.4137 -0.3126 H 0 0 0 0 0 0 -7.0820 5.2592 0.6827 H 0 0 0 0 0 0 -5.9676 3.4610 0.3582 H 0 0 0 0 0 0 -4.7875 1.3654 -0.0103 H 0 0 0 0 0 0 -2.7828 0.0866 -0.6527 H 0 0 0 0 0 0 -0.6786 3.7855 -1.4251 H 0 0 0 0 0 0 -2.6747 5.0565 -0.7851 H 0 0 0 0 0 0 1.7218 0.5025 -3.0913 H 0 0 0 0 0 0 2.6280 1.8931 -2.4859 H 0 0 0 0 0 0 2.2795 0.5356 -1.4101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03256759 > 17.5859 > 8.92377e-05 > 1 > ZINC03256759-3251 $$$$ ZINC03257379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5963 3.5463 2.7645 C 0 0 0 0 0 0 7.7405 3.9375 1.7004 O 0 0 0 0 0 0 8.2284 4.8289 0.7641 C 0 0 0 0 0 0 9.5411 5.3628 0.7904 C 0 0 0 0 0 0 9.9647 6.2642 -0.2041 C 0 0 0 0 0 0 9.0848 6.6410 -1.2340 C 0 0 0 0 0 0 7.7794 6.1182 -1.2713 C 0 0 0 0 0 0 7.3470 5.2127 -0.2722 C 0 0 0 0 0 0 6.0535 4.6309 -0.2228 N 0 0 0 0 0 0 4.9978 4.7675 -1.0390 C 0 0 0 0 0 0 4.9261 5.5508 -1.9838 O 0 0 0 0 0 0 3.8063 3.9340 -0.6580 C 0 0 0 0 0 0 2.5037 4.4304 -0.8793 C 0 0 0 0 0 0 1.3748 3.6581 -0.5433 C 0 0 0 0 0 0 1.5316 2.3677 0.0023 C 0 0 0 0 0 0 2.8325 1.8658 0.2229 C 0 0 0 0 0 0 3.9616 2.6384 -0.1120 C 0 0 0 0 0 0 0.4357 1.6494 0.3030 N 0 0 0 0 0 0 0.2135 -0.0591 0.2963 S 0 0 0 0 0 0 1.0482 -0.5857 1.3856 O 0 0 0 0 0 0 -1.2439 -0.2433 0.2816 O 0 0 0 0 0 0 0.8839 -0.5611 -1.2848 C 0 0 0 0 0 0 0.1457 -0.3143 -2.4589 C 0 0 0 0 0 0 0.6797 -0.6918 -3.7079 C 0 0 0 0 0 0 1.9445 -1.3110 -3.7747 C 0 0 0 0 0 0 2.6767 -1.5559 -2.5937 C 0 0 0 0 0 0 2.1460 -1.1820 -1.3448 C 0 0 0 0 0 0 3.8917 -2.1500 -2.6569 F 0 0 0 0 0 0 2.4536 -1.6702 -4.9765 F 0 0 0 0 0 0 8.8977 4.4024 3.3697 H 0 0 0 0 0 0 8.0656 2.8532 3.4171 H 0 0 0 0 0 0 9.4851 3.0337 2.3937 H 0 0 0 0 0 0 10.2456 5.0968 1.5630 H 0 0 0 0 0 0 10.9671 6.6669 -0.1773 H 0 0 0 0 0 0 9.4090 7.3323 -1.9987 H 0 0 0 0 0 0 7.1326 6.4292 -2.0771 H 0 0 0 0 0 0 5.9226 4.0049 0.5566 H 0 0 0 0 0 0 2.3710 5.4137 -1.3097 H 0 0 0 0 0 0 0.3905 4.0665 -0.7216 H 0 0 0 0 0 0 2.9818 0.8890 0.6589 H 0 0 0 0 0 0 4.9448 2.2204 0.0499 H 0 0 0 0 0 0 -0.4378 2.1495 0.3206 H 0 0 0 0 0 0 -0.8224 0.1611 -2.3915 H 0 0 0 0 0 0 0.1239 -0.5083 -4.6158 H 0 0 0 0 0 0 2.7013 -1.3680 -0.4376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC03257379 > -18.4396 > 0.000112609 > 1 > ZINC03257379-3252 $$$$ ZINC03257386 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3233 2.2500 0.0236 C 0 0 0 0 0 0 -1.3567 3.6481 -0.1441 C 0 0 0 0 0 0 -0.2335 4.4351 0.1898 C 0 0 0 0 0 0 0.9131 3.8095 0.7202 C 0 0 0 0 0 0 0.9474 2.4111 0.8857 C 0 0 0 0 0 0 -0.1621 1.6170 0.5242 C 0 0 0 0 0 0 -0.1099 0.1289 0.7233 C 0 0 0 0 0 0 0.5720 -0.3684 1.6164 O 0 0 0 0 0 0 -0.7951 -0.5944 -0.1723 N 0 0 0 0 0 0 -0.8660 -2.0514 -0.2097 C 0 0 0 0 0 0 -0.9688 -2.5066 -1.6808 C 0 0 0 0 0 0 -0.7140 -4.0116 -1.8679 C 0 0 0 0 0 0 -1.9502 -4.9164 -1.7226 C 0 0 0 0 0 0 -2.9258 -4.5656 -0.5857 C 0 0 0 0 0 0 -2.2711 -4.0427 0.7033 C 0 0 0 0 0 0 -2.0350 -2.5227 0.6790 C 0 0 0 0 0 0 -0.2352 5.7692 0.0270 N 0 0 0 0 0 0 -0.9929 6.7111 -1.2004 S 0 0 0 0 0 0 -2.4405 6.5948 -0.9736 O 0 0 0 0 0 0 -0.3041 8.0079 -1.1529 O 0 0 0 0 0 0 -0.5424 5.8618 -2.7093 C 0 0 0 0 0 0 0.7455 6.0449 -3.2497 C 0 0 0 0 0 0 1.1104 5.3565 -4.4248 C 0 0 0 0 0 0 0.1891 4.4905 -5.0483 C 0 0 0 0 0 0 -1.0994 4.3140 -4.5011 C 0 0 0 0 0 0 -1.4685 5.0025 -3.3304 C 0 0 0 0 0 0 -1.9835 3.4794 -5.0972 F 0 0 0 0 0 0 0.5460 3.8277 -6.1734 F 0 0 0 0 0 0 -2.2050 1.6747 -0.2181 H 0 0 0 0 0 0 -2.2626 4.1083 -0.5109 H 0 0 0 0 0 0 1.7799 4.3905 1.0003 H 0 0 0 0 0 0 1.8314 1.9413 1.2947 H 0 0 0 0 0 0 -1.2786 -0.0844 -0.8928 H 0 0 0 0 0 0 0.0639 -2.4510 0.2021 H 0 0 0 0 0 0 -1.9255 -2.2206 -2.1200 H 0 0 0 0 0 0 -0.2058 -1.9772 -2.2540 H 0 0 0 0 0 0 0.0636 -4.3383 -1.1759 H 0 0 0 0 0 0 -0.2953 -4.1780 -2.8613 H 0 0 0 0 0 0 -1.6029 -5.9420 -1.5896 H 0 0 0 0 0 0 -2.5067 -4.9199 -2.6610 H 0 0 0 0 0 0 -3.5050 -5.4604 -0.3528 H 0 0 0 0 0 0 -3.6578 -3.8394 -0.9419 H 0 0 0 0 0 0 -1.3501 -4.5824 0.9275 H 0 0 0 0 0 0 -2.9467 -4.2561 1.5326 H 0 0 0 0 0 0 -1.8356 -2.1996 1.7024 H 0 0 0 0 0 0 -2.9567 -2.0171 0.3881 H 0 0 0 0 0 0 0.4826 6.2808 0.5134 H 0 0 0 0 0 0 1.4414 6.7106 -2.7593 H 0 0 0 0 0 0 2.0948 5.4886 -4.8496 H 0 0 0 0 0 0 -2.4532 4.8722 -2.9068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 M END > ZINC03257386 > -13.5801 > 7.91835e-05 > 1 > ZINC03257386-3253 $$$$ ZINC03258704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.5791 5.8966 2.8820 C 0 0 0 0 0 0 -5.9264 4.9239 1.8925 C 0 0 0 0 0 0 -5.1711 5.6449 0.7668 C 0 0 0 0 0 0 -4.5358 4.6683 -0.2041 C 0 0 0 0 0 0 -5.0735 4.4048 -1.4185 C 0 0 0 0 0 0 -4.4187 3.4627 -2.3215 C 0 0 0 0 0 0 -4.8356 3.1626 -3.4363 O 0 0 0 0 0 0 -3.2834 2.9203 -1.8416 N 0 0 0 0 0 0 -2.8106 2.2622 -2.4387 H 0 0 0 0 0 0 -2.7499 3.2173 -0.5894 C 0 0 0 0 0 0 -3.3423 4.0566 0.1990 N 0 0 0 0 0 0 -1.2172 2.2953 -0.3157 S 0 0 0 0 0 0 -0.8114 2.8426 1.3712 C 0 0 0 0 0 0 0.4858 2.2524 1.9178 C 0 0 0 0 0 0 0.5382 1.9155 3.0978 O 0 0 0 0 0 0 1.5104 2.1577 1.0567 N 0 0 0 0 0 0 2.8053 1.6563 1.2952 C 0 0 0 0 0 0 3.6715 1.6433 0.2835 N 0 0 0 0 0 0 4.9254 1.1207 0.6379 C 0 0 0 0 0 0 4.9652 0.7442 1.9619 C 0 0 0 0 0 0 3.4612 1.0226 2.7980 S 0 0 0 0 0 0 5.9979 1.0298 -0.3658 C 0 0 0 0 0 0 7.1736 0.2934 -0.0930 C 0 0 0 0 0 0 8.2065 0.2072 -1.0476 C 0 0 0 0 0 0 8.0761 0.8589 -2.2880 C 0 0 0 0 0 0 6.9115 1.5959 -2.5720 C 0 0 0 0 0 0 5.8799 1.6803 -1.6162 C 0 0 0 0 0 0 -7.1052 5.3556 3.6691 H 0 0 0 0 0 0 -5.8334 6.5331 3.3593 H 0 0 0 0 0 0 -7.3023 6.5425 2.3832 H 0 0 0 0 0 0 -6.6924 4.2771 1.4627 H 0 0 0 0 0 0 -5.2395 4.2691 2.4308 H 0 0 0 0 0 0 -4.3891 6.2790 1.1872 H 0 0 0 0 0 0 -5.8471 6.3093 0.2267 H 0 0 0 0 0 0 -5.9906 4.8816 -1.7315 H 0 0 0 0 0 0 -1.6333 2.5716 2.0355 H 0 0 0 0 0 0 -0.7354 3.9301 1.3913 H 0 0 0 0 0 0 1.3386 2.4589 0.1117 H 0 0 0 0 0 0 5.7944 0.3206 2.5052 H 0 0 0 0 0 0 7.2922 -0.2185 0.8495 H 0 0 0 0 0 0 9.0991 -0.3606 -0.8281 H 0 0 0 0 0 0 8.8676 0.7932 -3.0207 H 0 0 0 0 0 0 6.8078 2.0979 -3.5231 H 0 0 0 0 0 0 4.9936 2.2522 -1.8491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03258704 > -53.1038 > 4.76506e-05 > 1 > ZINC03258704-3254 $$$$ ZINC03258704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.3732 6.0991 -1.8387 C 0 0 0 0 0 0 -5.4008 5.7121 -0.7158 C 0 0 0 0 0 0 -5.6428 4.2946 -0.1748 C 0 0 0 0 0 0 -4.6752 3.9380 0.9372 C 0 0 0 0 0 0 -5.0488 4.0030 2.2880 C 0 0 0 0 0 0 -4.0583 3.6694 3.2191 C 0 0 0 0 0 0 -4.3369 3.7046 4.5490 O 0 0 0 0 0 0 -2.8277 3.3142 2.8397 N 0 0 0 0 0 0 -5.2232 3.9617 4.7325 H 0 0 0 0 0 0 -2.5880 3.2951 1.5393 C 0 0 0 0 0 0 -3.4370 3.5859 0.5627 N 0 0 0 0 0 0 -0.9396 2.8183 1.0775 S 0 0 0 0 0 0 -0.9368 3.2202 -0.7014 C 0 0 0 0 0 0 0.4028 3.0138 -1.4026 C 0 0 0 0 0 0 0.4970 3.2969 -2.5946 O 0 0 0 0 0 0 1.4079 2.5274 -0.6597 N 0 0 0 0 0 0 2.7308 2.2441 -1.0525 C 0 0 0 0 0 0 3.5745 1.7622 -0.1412 N 0 0 0 0 0 0 4.8595 1.5191 -0.6506 C 0 0 0 0 0 0 4.9470 1.8410 -1.9868 C 0 0 0 0 0 0 3.4503 2.4474 -2.6436 S 0 0 0 0 0 0 5.9121 0.9818 0.2271 C 0 0 0 0 0 0 7.1448 0.5489 -0.3136 C 0 0 0 0 0 0 8.1577 0.0381 0.5222 C 0 0 0 0 0 0 7.9501 -0.0451 1.9116 C 0 0 0 0 0 0 6.7282 0.3827 2.4629 C 0 0 0 0 0 0 5.7167 0.8928 1.6253 C 0 0 0 0 0 0 -6.1687 7.1081 -2.1986 H 0 0 0 0 0 0 -6.2843 5.4219 -2.6890 H 0 0 0 0 0 0 -7.4078 6.0736 -1.4953 H 0 0 0 0 0 0 -5.4842 6.4304 0.1007 H 0 0 0 0 0 0 -4.3761 5.7855 -1.0837 H 0 0 0 0 0 0 -5.5353 3.5642 -0.9781 H 0 0 0 0 0 0 -6.6650 4.2001 0.1922 H 0 0 0 0 0 0 -6.0459 4.2985 2.5770 H 0 0 0 0 0 0 -1.2313 4.2622 -0.8297 H 0 0 0 0 0 0 -1.6868 2.6111 -1.2066 H 0 0 0 0 0 0 1.1863 2.3425 0.3074 H 0 0 0 0 0 0 5.8067 1.7632 -2.6320 H 0 0 0 0 0 0 7.3237 0.5993 -1.3764 H 0 0 0 0 0 0 9.0945 -0.2911 0.0965 H 0 0 0 0 0 0 8.7260 -0.4368 2.5535 H 0 0 0 0 0 0 6.5640 0.3209 3.5290 H 0 0 0 0 0 0 4.7853 1.2185 2.0653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 35 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03258704 > -153.954 > 0.0001328 > 1 > ZINC03258704-3255 $$$$ ZINC03258704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1622 4.1978 3.1728 C 0 0 0 0 0 0 -5.2101 4.0109 1.9858 C 0 0 0 0 0 0 -5.4083 5.0864 0.9009 C 0 0 0 0 0 0 -4.5706 4.8683 -0.3501 C 0 0 0 0 0 0 -5.0320 5.0829 -1.5970 C 0 0 0 0 0 0 -4.1572 4.8342 -2.7466 C 0 0 0 0 0 0 -4.5509 5.0292 -3.8942 O 0 0 0 0 0 0 -2.8616 4.3663 -2.4802 N 0 0 0 0 0 0 -2.9940 4.2597 0.8000 H 0 0 0 0 0 0 -2.4716 4.1705 -1.2568 C 0 0 0 0 0 0 -3.2818 4.4075 -0.1524 N 0 0 0 0 0 0 -0.8096 3.5585 -0.8173 S 0 0 0 0 0 0 -0.8312 3.4366 1.0021 C 0 0 0 0 0 0 0.4610 2.9178 1.6357 C 0 0 0 0 0 0 0.5029 2.8099 2.8584 O 0 0 0 0 0 0 1.4759 2.6105 0.8137 N 0 0 0 0 0 0 2.7533 2.1194 1.1496 C 0 0 0 0 0 0 3.6167 1.8795 0.1646 N 0 0 0 0 0 0 4.8535 1.3955 0.6190 C 0 0 0 0 0 0 4.8818 1.2797 1.9911 C 0 0 0 0 0 0 3.3894 1.7654 2.7498 S 0 0 0 0 0 0 5.9227 1.0828 -0.3433 C 0 0 0 0 0 0 7.2295 0.7868 0.1084 C 0 0 0 0 0 0 8.2560 0.4821 -0.8077 C 0 0 0 0 0 0 7.9871 0.4688 -2.1889 C 0 0 0 0 0 0 6.6909 0.7610 -2.6520 C 0 0 0 0 0 0 5.6663 1.0656 -1.7343 C 0 0 0 0 0 0 -6.0032 3.4252 3.9259 H 0 0 0 0 0 0 -6.0113 5.1648 3.6540 H 0 0 0 0 0 0 -7.2047 4.1404 2.8573 H 0 0 0 0 0 0 -5.3703 3.0221 1.5526 H 0 0 0 0 0 0 -4.1861 4.0272 2.3589 H 0 0 0 0 0 0 -5.1904 6.0785 1.2993 H 0 0 0 0 0 0 -6.4600 5.1011 0.6092 H 0 0 0 0 0 0 -6.0389 5.4362 -1.7642 H 0 0 0 0 0 0 -1.6380 2.7691 1.3061 H 0 0 0 0 0 0 -1.0343 4.4210 1.4246 H 0 0 0 0 0 0 1.3134 2.7449 -0.1726 H 0 0 0 0 0 0 5.6933 0.9318 2.6094 H 0 0 0 0 0 0 7.4596 0.7957 1.1625 H 0 0 0 0 0 0 9.2509 0.2596 -0.4501 H 0 0 0 0 0 0 8.7735 0.2356 -2.8924 H 0 0 0 0 0 0 6.4799 0.7519 -3.7116 H 0 0 0 0 0 0 4.6765 1.2857 -2.1072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 35 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03258704 > -28.4863 > 9.7745e-05 > 1 > ZINC03258704-3256 $$$$ ZINC03258704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.3732 6.0991 -1.8387 C 0 0 0 0 0 0 -5.4008 5.7121 -0.7158 C 0 0 0 0 0 0 -5.6428 4.2946 -0.1748 C 0 0 0 0 0 0 -4.6752 3.9380 0.9372 C 0 0 0 0 0 0 -5.0488 4.0030 2.2880 C 0 0 0 0 0 0 -4.0583 3.6694 3.2191 C 0 0 0 0 0 0 -4.3369 3.7046 4.5490 O 0 0 0 0 0 0 -2.8277 3.3142 2.8397 N 0 0 0 0 0 0 -5.2232 3.9617 4.7325 H 0 0 0 0 0 0 -2.5880 3.2951 1.5393 C 0 0 0 0 0 0 -3.4370 3.5859 0.5627 N 0 0 0 0 0 0 -0.9396 2.8183 1.0775 S 0 0 0 0 0 0 -0.9368 3.2202 -0.7014 C 0 0 0 0 0 0 0.4028 3.0138 -1.4026 C 0 0 0 0 0 0 0.4970 3.2969 -2.5946 O 0 0 0 0 0 0 1.4079 2.5274 -0.6597 N 0 0 0 0 0 0 2.7308 2.2441 -1.0525 C 0 0 0 0 0 0 3.5745 1.7622 -0.1412 N 0 0 0 0 0 0 4.8595 1.5191 -0.6506 C 0 0 0 0 0 0 4.9470 1.8410 -1.9868 C 0 0 0 0 0 0 3.4503 2.4474 -2.6436 S 0 0 0 0 0 0 5.9121 0.9818 0.2271 C 0 0 0 0 0 0 7.1448 0.5489 -0.3136 C 0 0 0 0 0 0 8.1577 0.0381 0.5222 C 0 0 0 0 0 0 7.9501 -0.0451 1.9116 C 0 0 0 0 0 0 6.7282 0.3827 2.4629 C 0 0 0 0 0 0 5.7167 0.8928 1.6253 C 0 0 0 0 0 0 -6.1687 7.1081 -2.1986 H 0 0 0 0 0 0 -6.2843 5.4219 -2.6890 H 0 0 0 0 0 0 -7.4078 6.0736 -1.4953 H 0 0 0 0 0 0 -5.4842 6.4304 0.1007 H 0 0 0 0 0 0 -4.3761 5.7855 -1.0837 H 0 0 0 0 0 0 -5.5353 3.5642 -0.9781 H 0 0 0 0 0 0 -6.6650 4.2001 0.1922 H 0 0 0 0 0 0 -6.0459 4.2985 2.5770 H 0 0 0 0 0 0 -1.2313 4.2622 -0.8297 H 0 0 0 0 0 0 -1.6868 2.6111 -1.2066 H 0 0 0 0 0 0 1.1863 2.3425 0.3074 H 0 0 0 0 0 0 5.8067 1.7632 -2.6320 H 0 0 0 0 0 0 7.3237 0.5993 -1.3764 H 0 0 0 0 0 0 9.0945 -0.2911 0.0965 H 0 0 0 0 0 0 8.7260 -0.4368 2.5535 H 0 0 0 0 0 0 6.5640 0.3209 3.5290 H 0 0 0 0 0 0 4.7853 1.2185 2.0653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 35 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03258704 > -153.954 > 0.0001328 > 1 > ZINC03258704-3257 $$$$ ZINC03259020 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.9421 1.4926 -2.0797 C 0 0 0 0 0 0 -1.0686 2.6552 -1.1048 C 0 0 0 0 0 0 -2.0808 2.7519 -0.4174 O 0 0 0 0 0 0 -0.0234 3.4994 -1.0650 N 0 0 0 0 0 0 0.1658 4.6701 -0.2799 C 0 0 0 0 0 0 -0.8793 5.3565 0.3835 C 0 0 0 0 0 0 -0.6128 6.5301 1.1151 C 0 0 0 0 0 0 0.7042 7.0381 1.1974 C 0 0 0 0 0 0 1.7428 6.3558 0.5323 C 0 0 0 0 0 0 1.4758 5.1856 -0.2019 C 0 0 0 0 0 0 1.0442 8.2417 1.8682 N 0 0 0 0 0 0 0.3655 8.9293 2.8046 C 0 0 0 0 0 0 -0.6879 8.5587 3.3164 O 0 0 0 0 0 0 1.0232 10.2318 3.2835 C 0 0 0 0 0 0 1.7886 10.8213 2.2317 O 0 0 0 0 0 0 1.1872 11.5917 1.2968 C 0 0 0 0 0 0 0.0076 11.9397 1.3291 O 0 0 0 0 0 0 2.1371 11.9407 0.1197 C 0 0 0 0 0 0 3.3905 12.6576 0.7078 C 0 0 0 0 0 0 3.7396 13.7885 -0.2574 C 0 0 0 0 0 0 2.3706 14.2837 -0.7061 C 0 0 0 0 0 0 1.5411 13.0040 -0.8544 C 0 0 0 0 0 0 2.4362 10.6543 -0.6860 C 0 0 0 0 0 0 1.3555 9.8643 -1.1540 C 0 0 0 0 0 0 1.5796 8.6918 -1.8997 C 0 0 0 0 0 0 2.8919 8.2904 -2.2011 C 0 0 0 0 0 0 3.9761 9.0756 -1.7713 C 0 0 0 0 0 0 3.7521 10.2521 -1.0288 C 0 0 0 0 0 0 3.1711 6.8381 -3.0885 Cl 0 0 0 0 0 0 -0.0997 0.8560 -1.8100 H 0 0 0 0 0 0 -1.8466 0.8834 -2.0615 H 0 0 0 0 0 0 -0.8004 1.8576 -3.0969 H 0 0 0 0 0 0 0.7526 3.2450 -1.6539 H 0 0 0 0 0 0 -1.9017 5.0134 0.3363 H 0 0 0 0 0 0 -1.4419 7.0322 1.5910 H 0 0 0 0 0 0 2.7551 6.7308 0.5667 H 0 0 0 0 0 0 2.2918 4.6916 -0.7087 H 0 0 0 0 0 0 1.9223 8.6624 1.6046 H 0 0 0 0 0 0 0.2699 10.9165 3.6785 H 0 0 0 0 0 0 1.6928 9.9945 4.1101 H 0 0 0 0 0 0 3.1356 13.1374 1.6557 H 0 0 0 0 0 0 4.2271 12.0050 0.9498 H 0 0 0 0 0 0 4.2973 13.3992 -1.1106 H 0 0 0 0 0 0 4.3385 14.5723 0.2081 H 0 0 0 0 0 0 2.4141 14.8644 -1.6284 H 0 0 0 0 0 0 1.9343 14.9197 0.0659 H 0 0 0 0 0 0 1.6347 12.6604 -1.8857 H 0 0 0 0 0 0 0.4792 13.2067 -0.7117 H 0 0 0 0 0 0 0.3345 10.1516 -0.9416 H 0 0 0 0 0 0 0.7428 8.0941 -2.2319 H 0 0 0 0 0 0 4.9842 8.7768 -2.0192 H 0 0 0 0 0 0 4.6159 10.8336 -0.7490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03259020 > 18.8066 > 0.000107758 > 1 > ZINC03259020-3258 $$$$ ZINC03259135 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.0249 -0.0914 0.9571 C 0 0 0 0 0 0 -4.5308 0.6017 2.0748 C 0 0 0 0 0 0 -3.1629 0.9186 2.1573 C 0 0 0 0 0 0 -2.2611 0.5369 1.1313 C 0 0 0 0 0 0 -2.7768 -0.1413 -0.0073 C 0 0 0 0 0 0 -4.1499 -0.4576 -0.0806 C 0 0 0 0 0 0 -1.8843 -0.5455 -1.1706 C 0 0 0 0 0 0 -0.5835 0.2596 -1.2366 C 0 0 0 0 0 0 0.1072 0.2598 0.1284 C 0 0 0 0 0 0 -0.7685 0.9138 1.2227 C 0 0 2 0 0 0 -0.1834 0.6396 2.6114 C 0 0 0 0 0 0 0.0512 -0.4787 3.0726 O 0 0 0 0 0 0 0.0673 1.8078 3.2045 N 0 0 0 0 0 0 -0.1461 2.8317 2.3697 C 0 0 0 0 0 0 0.0744 4.0169 2.6003 O 0 0 0 0 0 0 -0.6078 2.3543 1.2131 N 0 0 0 0 0 0 0.6821 1.9396 4.5257 C 0 0 0 0 0 0 -0.3900 2.0365 5.6158 C 0 0 0 0 0 0 -1.5703 2.2014 5.3075 O 0 0 0 0 0 0 0.0539 1.9152 6.8782 N 0 0 0 0 0 0 -0.6819 1.9678 8.0930 C 0 0 0 0 0 0 -1.9357 2.6149 8.2209 C 0 0 0 0 0 0 -2.5971 2.6440 9.4641 C 0 0 0 0 0 0 -2.0120 2.0372 10.5900 C 0 0 0 0 0 0 -0.7613 1.4038 10.4743 C 0 0 0 0 0 0 -0.0972 1.3733 9.2324 C 0 0 0 0 0 0 -2.9053 2.0789 12.2685 Br 0 0 0 0 0 0 -6.0751 -0.3366 0.8933 H 0 0 0 0 0 0 -5.1996 0.8928 2.8720 H 0 0 0 0 0 0 -2.8184 1.4589 3.0283 H 0 0 0 0 0 0 -4.5410 -0.9829 -0.9400 H 0 0 0 0 0 0 -2.4315 -0.4354 -2.1079 H 0 0 0 0 0 0 -1.6581 -1.6075 -1.0651 H 0 0 0 0 0 0 -0.8002 1.2856 -1.5364 H 0 0 0 0 0 0 0.0748 -0.1569 -1.9996 H 0 0 0 0 0 0 0.3121 -0.7781 0.3995 H 0 0 0 0 0 0 1.0812 0.7473 0.0667 H 0 0 0 0 0 0 -0.8995 2.9395 0.4485 H 0 0 0 0 0 0 1.3335 1.0877 4.7272 H 0 0 0 0 0 0 1.3106 2.8306 4.5694 H 0 0 0 0 0 0 1.0333 1.7001 6.9705 H 0 0 0 0 0 0 -2.4074 3.1024 7.3806 H 0 0 0 0 0 0 -3.5546 3.1352 9.5548 H 0 0 0 0 0 0 -0.3138 0.9415 11.3416 H 0 0 0 0 0 0 0.8613 0.8800 9.1655 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03259135 > 10_R_16_11_4_9 > -25.8534 > 0.000149176 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC03259135-3259 $$$$ ZINC03259637 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0562 0.9695 0.6543 C 0 0 0 0 0 0 -1.1618 1.5525 0.1506 C 0 0 0 0 0 0 -1.3072 2.9724 -0.0412 C 0 0 0 0 0 0 -0.3228 3.9296 0.0552 C 0 0 0 0 0 0 -0.7955 5.2561 -0.1763 C 0 0 0 0 0 0 -2.1365 5.2865 -0.4391 C 0 0 0 0 0 0 -2.8604 3.7071 -0.4105 S 0 0 0 0 0 0 -3.1238 6.6508 -0.7739 Cl 0 0 0 0 0 0 -2.2643 0.8121 -0.2523 N 0 0 0 0 0 0 -2.3394 -0.5740 -0.1642 N 0 0 0 0 0 0 -3.4193 -1.2250 -0.6098 C 0 0 0 0 0 0 -4.3943 -0.6449 -1.0871 O 0 0 0 0 0 0 -3.4093 -2.7138 -0.4337 C 0 0 0 0 0 0 -2.2216 -3.4658 -0.6041 C 0 0 0 0 0 0 -2.2381 -4.8686 -0.4601 C 0 0 0 0 0 0 -3.4442 -5.5313 -0.1580 C 0 0 0 0 0 0 -4.6301 -4.7868 -0.0066 C 0 0 0 0 0 0 -4.6158 -3.3857 -0.1392 C 0 0 0 0 0 0 -6.1709 -5.6302 0.3569 S 0 0 0 0 0 0 -5.8607 -6.9883 0.8272 O 0 0 0 0 0 0 -7.0238 -4.7293 1.1453 O 0 0 0 0 0 0 -6.9024 -5.7912 -1.1990 N 0 0 0 0 0 0 -7.5176 -4.6407 -1.8670 C 0 0 0 0 0 0 -7.1152 -4.7769 -3.3368 C 0 0 0 0 0 0 -6.9312 -6.2811 -3.5204 C 0 0 0 0 0 0 -6.3649 -6.7404 -2.1755 C 0 0 0 0 0 0 0.0363 -0.0975 0.7802 H 0 0 0 0 0 0 0.7962 1.5577 0.9597 H 0 0 0 0 0 0 0.7149 3.7318 0.2775 H 0 0 0 0 0 0 -0.1524 6.1230 -0.1422 H 0 0 0 0 0 0 -3.0895 1.2633 -0.6379 H 0 0 0 0 0 0 -1.5673 -1.0373 0.2869 H 0 0 0 0 0 0 -1.2923 -2.9759 -0.8591 H 0 0 0 0 0 0 -1.3285 -5.4384 -0.5876 H 0 0 0 0 0 0 -3.4707 -6.6059 -0.0462 H 0 0 0 0 0 0 -5.5351 -2.8312 -0.0115 H 0 0 0 0 0 0 -8.5994 -4.7024 -1.7417 H 0 0 0 0 0 0 -7.1867 -3.6965 -1.4341 H 0 0 0 0 0 0 -6.1681 -4.2632 -3.5084 H 0 0 0 0 0 0 -7.8548 -4.3529 -4.0168 H 0 0 0 0 0 0 -6.2827 -6.5313 -4.3606 H 0 0 0 0 0 0 -7.8998 -6.7533 -3.6916 H 0 0 0 0 0 0 -5.2759 -6.6835 -2.1765 H 0 0 0 0 0 0 -6.6512 -7.7613 -1.9181 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03259637 > 0.254982 > 0.000112471 > 1 > ZINC03259637-3260 $$$$ ZINC03260941 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7188 15.3008 2.0142 C 0 0 0 0 0 0 -4.8092 14.9295 1.1847 O 0 0 0 0 0 0 -4.8687 13.6336 0.7153 C 0 0 0 0 0 0 -3.9086 12.6393 1.0264 C 0 0 0 0 0 0 -4.0344 11.3352 0.5114 C 0 0 0 0 0 0 -5.1138 10.9948 -0.3291 C 0 0 0 0 0 0 -6.0792 11.9832 -0.6345 C 0 0 0 0 0 0 -5.9551 13.2880 -0.1190 C 0 0 0 0 0 0 -7.1558 14.4649 -0.5165 Cl 0 0 0 0 0 0 -5.1721 9.6528 -0.7957 N 0 0 0 0 0 0 -5.9098 9.1059 -1.7797 C 0 0 0 0 0 0 -6.7084 9.7258 -2.4764 O 0 0 0 0 0 0 -5.7126 7.6073 -2.0283 C 0 0 0 0 0 0 -4.5989 7.1305 -1.2768 O 0 0 0 0 0 0 -4.2501 5.8337 -1.3456 C 0 0 0 0 0 0 -4.8595 5.0103 -2.0316 O 0 0 0 0 0 0 -3.0583 5.4949 -0.5021 C 0 0 0 0 0 0 -2.4012 6.5218 0.2166 C 0 0 0 0 0 0 -1.2849 6.2531 1.0225 C 0 0 0 0 0 0 -0.7870 4.9361 1.1325 C 0 0 0 0 0 0 0.3379 4.6459 1.9414 C 0 0 0 0 0 0 0.8245 3.3292 2.0417 C 0 0 0 0 0 0 0.1920 2.2917 1.3351 C 0 0 0 0 0 0 -0.9270 2.5713 0.5289 C 0 0 0 0 0 0 -1.4285 3.8900 0.4179 C 0 0 0 0 0 0 -2.5579 4.1651 -0.3963 C 0 0 0 0 0 0 -3.1481 3.1259 -1.0700 O 0 0 0 0 0 0 -0.7086 7.2980 1.6852 O 0 0 0 0 0 0 -3.7035 14.7196 2.9371 H 0 0 0 0 0 0 -2.7657 15.1854 1.4962 H 0 0 0 0 0 0 -3.8186 16.3509 2.2887 H 0 0 0 0 0 0 -3.0626 12.8516 1.6613 H 0 0 0 0 0 0 -3.2848 10.5999 0.7680 H 0 0 0 0 0 0 -6.9335 11.7696 -1.2581 H 0 0 0 0 0 0 -4.5342 9.0001 -0.3659 H 0 0 0 0 0 0 -5.5526 7.4435 -3.0957 H 0 0 0 0 0 0 -6.6248 7.0808 -1.7418 H 0 0 0 0 0 0 -2.7378 7.5454 0.1643 H 0 0 0 0 0 0 0.8449 5.4194 2.4959 H 0 0 0 0 0 0 1.6836 3.1135 2.6607 H 0 0 0 0 0 0 0.5625 1.2794 1.4093 H 0 0 0 0 0 0 -1.3999 1.7605 -0.0063 H 0 0 0 0 0 0 -3.8867 3.4024 -1.6025 H 0 0 0 0 0 0 0.0431 7.0356 2.1929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03260941 > 7.88873 > 0.000121808 > 1 > ZINC03260941-3261 $$$$ ZINC03261696 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.7639 15.7849 0.0207 C 0 0 0 0 0 0 6.3678 16.0417 0.0342 O 0 0 0 0 0 0 5.5010 14.9686 0.0357 C 0 0 0 0 0 0 5.9234 13.6157 0.0249 C 0 0 0 0 0 0 4.9800 12.5702 0.0272 C 0 0 0 0 0 0 3.5989 12.8556 0.0404 C 0 0 0 0 0 0 3.1744 14.1980 0.0512 C 0 0 0 0 0 0 4.1155 15.2458 0.0489 C 0 0 0 0 0 0 3.5523 16.8792 0.0625 Cl 0 0 0 0 0 0 2.6785 11.8749 0.0429 N 0 0 0 0 0 0 2.8756 10.4355 0.0333 C 0 0 0 0 0 0 1.5442 9.6818 0.0404 C 0 0 0 0 0 0 0.4933 10.3245 0.0526 O 0 0 0 0 0 0 1.6263 8.3460 0.0324 N 0 0 0 0 0 0 0.5701 7.4132 0.0361 C 0 0 0 0 0 0 0.8731 6.1159 0.0264 N 0 0 0 0 0 0 -0.2567 5.2836 0.0313 C 0 0 0 0 0 0 -1.4255 6.0119 0.0451 C 0 0 0 0 0 0 -1.1581 7.7347 0.0524 S 0 0 0 0 0 0 -0.0921 3.8205 0.0218 C 0 0 0 0 0 0 -1.2216 2.9717 0.0268 C 0 0 0 0 0 0 -1.0673 1.5726 0.0178 C 0 0 0 0 0 0 0.2208 1.0060 0.0035 C 0 0 0 0 0 0 1.3675 1.8324 -0.0018 C 0 0 0 0 0 0 1.1960 3.2359 0.0075 C 0 0 0 0 0 0 2.7211 1.2406 -0.0167 N 0 3 0 0 0 0 2.8176 0.0174 -0.0243 O 0 0 0 0 0 0 3.6866 1.9979 -0.0209 O 0 5 0 0 0 0 8.0759 15.2286 0.9056 H 0 0 0 0 0 0 8.0605 15.2382 -0.8754 H 0 0 0 0 0 0 8.3027 16.7323 0.0212 H 0 0 0 0 0 0 6.9686 13.3504 0.0146 H 0 0 0 0 0 0 5.3329 11.5501 0.0187 H 0 0 0 0 0 0 2.1224 14.4410 0.0614 H 0 0 0 0 0 0 1.6881 12.1091 0.0524 H 0 0 0 0 0 0 3.4562 10.1432 0.9095 H 0 0 0 0 0 0 3.4414 10.1528 -0.8556 H 0 0 0 0 0 0 2.5487 7.9453 0.0225 H 0 0 0 0 0 0 -2.4390 5.6447 0.0516 H 0 0 0 0 0 0 -2.2190 3.3845 0.0377 H 0 0 0 0 0 0 -1.9382 0.9325 0.0217 H 0 0 0 0 0 0 0.3287 -0.0696 -0.0034 H 0 0 0 0 0 0 2.0709 3.8698 0.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03261696 > -13.922 > 0.000109695 > 1 > ZINC03261696-3262 $$$$ ZINC03261743 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.7577 -0.1302 -1.2663 C 0 0 0 0 0 0 -4.3999 0.0954 -0.6342 C 0 0 0 0 0 0 -4.1998 -0.1824 0.7310 C 0 0 0 0 0 0 -2.9381 0.0250 1.3182 C 0 0 0 0 0 0 -1.8580 0.5194 0.5475 C 0 0 0 0 0 0 -2.0599 0.7873 -0.8297 C 0 0 0 0 0 0 -3.3281 0.5759 -1.4107 C 0 0 0 0 0 0 -0.9290 1.3080 -1.7016 C 0 0 0 0 0 0 -0.5567 0.7320 1.0810 N 0 0 0 0 0 0 -0.1372 0.8280 2.3555 C 0 0 0 0 0 0 -0.8642 0.7356 3.3413 O 0 0 0 0 0 0 1.3603 1.0795 2.5608 C 0 0 0 0 0 0 2.0019 1.3245 1.3093 O 0 0 0 0 0 0 3.3137 1.5765 1.2888 C 0 0 0 0 0 0 4.0530 1.6157 2.2740 O 0 0 0 0 0 0 3.8416 1.8219 -0.1216 C 0 0 0 0 0 0 5.2692 2.0851 -0.0645 N 0 0 0 0 0 0 6.0114 2.3863 -1.1293 C 0 0 0 0 0 0 5.5485 2.4315 -2.2665 O 0 0 0 0 0 0 7.4765 2.5941 -0.8693 C 0 0 0 0 0 0 7.9340 3.1494 0.3500 C 0 0 0 0 0 0 9.3121 3.3512 0.5672 C 0 0 0 0 0 0 10.2424 3.0100 -0.4324 C 0 0 0 0 0 0 9.7950 2.4714 -1.6529 C 0 0 0 0 0 0 8.4176 2.2691 -1.8717 C 0 0 0 0 0 0 12.1010 3.2836 -0.1357 Br 0 0 0 0 0 0 -6.5543 -0.0177 -0.5302 H 0 0 0 0 0 0 -5.9380 0.5870 -2.0675 H 0 0 0 0 0 0 -5.8155 -1.1354 -1.6843 H 0 0 0 0 0 0 -5.0110 -0.5590 1.3370 H 0 0 0 0 0 0 -2.8253 -0.2123 2.3649 H 0 0 0 0 0 0 -3.4833 0.7826 -2.4599 H 0 0 0 0 0 0 -0.1193 0.5797 -1.7528 H 0 0 0 0 0 0 -1.2685 1.4999 -2.7199 H 0 0 0 0 0 0 -0.5375 2.2438 -1.3016 H 0 0 0 0 0 0 0.1731 0.8897 0.4046 H 0 0 0 0 0 0 1.4840 1.9344 3.2284 H 0 0 0 0 0 0 1.7972 0.2081 3.0520 H 0 0 0 0 0 0 3.6503 0.9483 -0.7455 H 0 0 0 0 0 0 3.3238 2.6724 -0.5665 H 0 0 0 0 0 0 5.7004 2.0161 0.8467 H 0 0 0 0 0 0 7.2365 3.4351 1.1241 H 0 0 0 0 0 0 9.6598 3.7734 1.4987 H 0 0 0 0 0 0 10.5098 2.2173 -2.4219 H 0 0 0 0 0 0 8.0799 1.8620 -2.8149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03261743 > -32.5366 > 0.000115533 > 1 > ZINC03261743-3263 $$$$ ZINC03262086 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.5132 0.7760 -0.5187 C 0 0 0 0 0 0 0.6009 2.2826 -0.3179 C 0 0 0 0 0 0 1.5435 2.8989 -0.8071 O 0 0 0 0 0 0 -0.3993 2.8383 0.3878 N 0 0 0 0 0 0 -0.5994 4.2005 0.7435 C 0 0 0 0 0 0 0.4335 5.1674 0.7593 C 0 0 0 0 0 0 0.1617 6.4966 1.1372 C 0 0 0 0 0 0 -1.1454 6.8870 1.5140 C 0 0 0 0 0 0 -2.1694 5.9142 1.5141 C 0 0 0 0 0 0 -1.8985 4.5847 1.1357 C 0 0 0 0 0 0 -1.4682 8.2875 1.9121 C 0 0 0 0 0 0 -2.5723 8.6428 2.3242 O 0 0 0 0 0 0 -0.4294 9.1251 1.7602 O 0 0 0 0 0 0 -0.5786 10.5001 2.1052 C 0 0 0 0 0 0 0.7068 11.2664 1.7797 C 0 0 0 0 0 0 0.8360 12.4151 2.1945 O 0 0 0 0 0 0 1.6167 10.6164 1.0303 N 0 0 0 0 0 0 2.8906 11.0319 0.5558 C 0 0 0 0 0 0 3.5345 10.1841 -0.3721 C 0 0 0 0 0 0 4.8030 10.5168 -0.8857 C 0 0 0 0 0 0 5.4426 11.6994 -0.4728 C 0 0 0 0 0 0 4.8137 12.5479 0.4558 C 0 0 0 0 0 0 3.5451 12.2181 0.9715 C 0 0 0 0 0 0 7.1558 12.1474 -1.1666 Br 0 0 0 0 0 0 0.4897 0.2608 0.4415 H 0 0 0 0 0 0 -0.3821 0.5159 -1.0832 H 0 0 0 0 0 0 1.3802 0.4170 -1.0743 H 0 0 0 0 0 0 -1.1334 2.2063 0.6624 H 0 0 0 0 0 0 1.4480 4.9106 0.4926 H 0 0 0 0 0 0 0.9771 7.2040 1.1389 H 0 0 0 0 0 0 -3.1750 6.1870 1.8037 H 0 0 0 0 0 0 -2.7051 3.8660 1.1434 H 0 0 0 0 0 0 -1.4028 10.9520 1.5502 H 0 0 0 0 0 0 -0.7958 10.6037 3.1699 H 0 0 0 0 0 0 1.3186 9.6911 0.7606 H 0 0 0 0 0 0 3.0625 9.2707 -0.7039 H 0 0 0 0 0 0 5.2891 9.8658 -1.5974 H 0 0 0 0 0 0 5.3072 13.4541 0.7749 H 0 0 0 0 0 0 3.1028 12.8932 1.6879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03262086 > -12.8828 > 9.06637e-05 > 1 > ZINC03262086-3264 $$$$ ZINC03262140 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.9588 12.2939 0.6703 C 0 0 0 0 0 0 5.5056 11.9019 0.4771 C 0 0 0 0 0 0 5.0030 10.7410 1.0990 C 0 0 0 0 0 0 3.6566 10.3687 0.9262 C 0 0 0 0 0 0 2.7902 11.1515 0.1342 C 0 0 0 0 0 0 3.3006 12.3139 -0.4945 C 0 0 0 0 0 0 4.6478 12.6885 -0.3236 C 0 0 0 0 0 0 5.2315 14.1137 -1.1073 Cl 0 0 0 0 0 0 1.4484 10.6962 0.0058 N 0 0 0 0 0 0 0.3692 11.2960 -0.5298 C 0 0 0 0 0 0 0.3670 12.4240 -1.0149 O 0 0 0 0 0 0 -0.9383 10.4994 -0.4968 C 0 0 0 0 0 0 -0.6788 9.1477 -0.1261 O 0 0 0 0 0 0 -1.7034 8.2919 0.0193 C 0 0 0 0 0 0 -2.8822 8.6112 -0.1344 O 0 0 0 0 0 0 -1.2615 6.9197 0.4013 C 0 0 0 0 0 0 -2.2324 5.9367 0.6947 C 0 0 0 0 0 0 -1.8474 4.6336 1.0658 C 0 0 0 0 0 0 -0.4834 4.2867 1.1574 C 0 0 0 0 0 0 0.4926 5.2630 0.8468 C 0 0 0 0 0 0 0.1068 6.5659 0.4763 C 0 0 0 0 0 0 -0.1720 2.9487 1.5246 N 0 0 0 0 0 0 0.9805 2.4437 1.9977 C 0 0 0 0 0 0 1.9975 3.0962 2.2162 O 0 0 0 0 0 0 0.9786 0.9496 2.2906 C 0 0 0 0 0 0 7.0267 13.2828 1.1247 H 0 0 0 0 0 0 7.4833 11.5887 1.3150 H 0 0 0 0 0 0 7.4740 12.3221 -0.2904 H 0 0 0 0 0 0 5.6480 10.1287 1.7125 H 0 0 0 0 0 0 3.2976 9.4740 1.4145 H 0 0 0 0 0 0 2.6840 12.9390 -1.1213 H 0 0 0 0 0 0 1.2475 9.7834 0.3854 H 0 0 0 0 0 0 -1.4061 10.5407 -1.4822 H 0 0 0 0 0 0 -1.6164 10.9734 0.2153 H 0 0 0 0 0 0 -3.2843 6.1815 0.6386 H 0 0 0 0 0 0 -2.6152 3.9065 1.2870 H 0 0 0 0 0 0 1.5473 5.0332 0.8778 H 0 0 0 0 0 0 0.8812 7.2814 0.2446 H 0 0 0 0 0 0 -0.9351 2.2945 1.4660 H 0 0 0 0 0 0 1.9615 0.6309 2.6393 H 0 0 0 0 0 0 0.2508 0.7119 3.0662 H 0 0 0 0 0 0 0.7380 0.3819 1.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03262140 > -8.5964 > 7.7889e-05 > 1 > ZINC03262140-3265 $$$$ ZINC03262182 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.4049 0.3281 -1.2118 C 0 0 0 0 0 0 -0.3114 1.5032 -0.2482 C 0 0 0 0 0 0 -0.1767 1.2848 0.9522 O 0 0 0 0 0 0 -0.3662 2.7244 -0.8071 N 0 0 0 0 0 0 -0.3163 3.9998 -0.1807 C 0 0 0 0 0 0 -0.6361 4.2178 1.1800 C 0 0 0 0 0 0 -0.5869 5.5143 1.7270 C 0 0 0 0 0 0 -0.2288 6.6198 0.9203 C 0 0 0 0 0 0 0.0897 6.4001 -0.4358 C 0 0 0 0 0 0 0.0374 5.1042 -0.9832 C 0 0 0 0 0 0 -0.1363 7.9523 1.4043 N 0 0 0 0 0 0 -0.6633 8.5082 2.5104 C 0 0 0 0 0 0 -1.3682 7.9117 3.3206 O 0 0 0 0 0 0 -0.3603 9.9924 2.7397 C 0 0 0 0 0 0 0.3416 10.5348 1.6215 O 0 0 0 0 0 0 0.6935 11.8253 1.6360 C 0 0 0 0 0 0 0.4652 12.6150 2.5513 O 0 0 0 0 0 0 1.4316 12.2370 0.3632 C 0 0 0 0 0 0 1.8453 13.7158 0.3537 C 0 0 0 0 0 0 2.7132 14.1379 -1.1838 S 0 0 0 0 0 0 3.1625 15.8487 -1.1248 C 0 0 0 0 0 0 2.8421 16.6623 -0.0160 C 0 0 0 0 0 0 3.2175 18.0205 -0.0070 C 0 0 0 0 0 0 3.9122 18.5696 -1.1023 C 0 0 0 0 0 0 4.2323 17.7593 -2.2087 C 0 0 0 0 0 0 3.8574 16.4014 -2.2185 C 0 0 0 0 0 0 -0.3846 -0.6138 -0.6626 H 0 0 0 0 0 0 -1.3347 0.3690 -1.7789 H 0 0 0 0 0 0 0.4354 0.3335 -1.9059 H 0 0 0 0 0 0 -0.4032 2.7345 -1.8130 H 0 0 0 0 0 0 -0.9283 3.4045 1.8276 H 0 0 0 0 0 0 -0.8243 5.6309 2.7738 H 0 0 0 0 0 0 0.3713 7.2255 -1.0730 H 0 0 0 0 0 0 0.2812 4.9676 -2.0265 H 0 0 0 0 0 0 0.3585 8.6122 0.8232 H 0 0 0 0 0 0 -1.3011 10.5237 2.8954 H 0 0 0 0 0 0 0.2331 10.0921 3.6505 H 0 0 0 0 0 0 2.3147 11.6073 0.2574 H 0 0 0 0 0 0 0.7877 12.0297 -0.4912 H 0 0 0 0 0 0 0.9651 14.3529 0.4503 H 0 0 0 0 0 0 2.4999 13.9283 1.2002 H 0 0 0 0 0 0 2.3109 16.2663 0.8347 H 0 0 0 0 0 0 2.9716 18.6415 0.8421 H 0 0 0 0 0 0 4.1994 19.6115 -1.0937 H 0 0 0 0 0 0 4.7651 18.1776 -3.0503 H 0 0 0 0 0 0 4.1035 15.7808 -3.0677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03262182 > -16.443 > 6.22603e-05 > 1 > ZINC03262182-3266 $$$$ ZINC03262188 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.5497 9.6816 -1.2033 C 0 0 0 0 0 0 3.2743 10.8498 -0.5385 C 0 0 0 0 0 0 2.7615 11.4369 0.6501 C 0 0 0 0 0 0 3.4574 12.5157 1.2482 C 0 0 0 0 0 0 4.6386 13.0135 0.6710 C 0 0 0 0 0 0 5.1459 12.4303 -0.5019 C 0 0 0 0 0 0 4.4748 11.3508 -1.1041 C 0 0 0 0 0 0 5.1631 10.6561 -2.5298 Cl 0 0 0 0 0 0 1.5835 10.8813 1.2248 N 0 0 0 0 0 0 0.7107 11.4007 2.1074 C 0 0 0 0 0 0 0.8031 12.5206 2.6035 O 0 0 0 0 0 0 -0.4805 10.5149 2.4850 C 0 0 0 0 0 0 -0.3828 9.2558 1.8229 O 0 0 0 0 0 0 -1.3747 8.3600 1.9484 C 0 0 0 0 0 0 -2.3925 8.5609 2.6106 O 0 0 0 0 0 0 -1.1162 7.1035 1.1877 C 0 0 0 0 0 0 -2.1198 6.1116 1.1278 C 0 0 0 0 0 0 -1.9095 4.9183 0.4096 C 0 0 0 0 0 0 -0.6936 4.6934 -0.2690 C 0 0 0 0 0 0 0.3218 5.6762 -0.1962 C 0 0 0 0 0 0 0.1104 6.8691 0.5217 C 0 0 0 0 0 0 -0.5498 3.4600 -0.9620 N 0 0 0 0 0 0 0.3225 3.1250 -1.9284 C 0 0 0 0 0 0 1.1692 3.8769 -2.4032 O 0 0 0 0 0 0 0.2077 1.7036 -2.4615 C 0 0 0 0 0 0 1.4686 9.7478 -1.0851 H 0 0 0 0 0 0 2.7284 9.6499 -2.2775 H 0 0 0 0 0 0 2.8908 8.7376 -0.7781 H 0 0 0 0 0 0 3.1109 12.9752 2.1619 H 0 0 0 0 0 0 5.1595 13.8380 1.1352 H 0 0 0 0 0 0 6.0584 12.8067 -0.9408 H 0 0 0 0 0 0 1.3112 9.9716 0.8860 H 0 0 0 0 0 0 -1.4003 11.0309 2.2031 H 0 0 0 0 0 0 -0.4929 10.3761 3.5675 H 0 0 0 0 0 0 -3.0634 6.2653 1.6334 H 0 0 0 0 0 0 -2.6992 4.1816 0.3803 H 0 0 0 0 0 0 1.2778 5.5338 -0.6779 H 0 0 0 0 0 0 0.9103 7.5926 0.5557 H 0 0 0 0 0 0 -1.2261 2.7510 -0.7301 H 0 0 0 0 0 0 0.9731 1.5194 -3.2163 H 0 0 0 0 0 0 0.3436 0.9795 -1.6583 H 0 0 0 0 0 0 -0.7671 1.5444 -2.9221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03262188 > -9.86288 > 7.80505e-05 > 1 > ZINC03262188-3267 $$$$ ZINC03262215 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.8531 12.3947 0.7810 C 0 0 0 0 0 0 5.4237 12.0006 0.4696 C 0 0 0 0 0 0 4.5985 12.8628 -0.2789 C 0 0 0 0 0 0 3.2687 12.5006 -0.5686 C 0 0 0 0 0 0 2.7458 11.2671 -0.1083 C 0 0 0 0 0 0 3.5795 10.4071 0.6429 C 0 0 0 0 0 0 4.9085 10.7727 0.9302 C 0 0 0 0 0 0 2.9795 8.8918 1.2229 Cl 0 0 0 0 0 0 1.4192 10.8184 -0.3565 N 0 0 0 0 0 0 0.3891 11.4104 -0.9843 C 0 0 0 0 0 0 0.4256 12.5344 -1.4779 O 0 0 0 0 0 0 -0.9133 10.6083 -1.0583 C 0 0 0 0 0 0 -0.6762 9.2513 -0.6918 O 0 0 0 0 0 0 -1.7042 8.3880 -0.6516 C 0 0 0 0 0 0 -2.8675 8.7072 -0.8981 O 0 0 0 0 0 0 -1.2908 7.0072 -0.2681 C 0 0 0 0 0 0 -2.2760 6.0053 -0.1246 C 0 0 0 0 0 0 -1.9187 4.6916 0.2365 C 0 0 0 0 0 0 -0.5680 4.3483 0.4541 C 0 0 0 0 0 0 0.4216 5.3509 0.3205 C 0 0 0 0 0 0 0.0631 6.6641 -0.0411 C 0 0 0 0 0 0 -0.2900 3.0054 0.8314 N 0 0 0 0 0 0 0.8761 2.3371 0.8111 C 0 0 0 0 0 0 1.9466 2.7977 0.4250 O 0 0 0 0 0 0 0.8200 0.8943 1.2943 C 0 0 0 0 0 0 7.2730 13.0017 -0.0218 H 0 0 0 0 0 0 6.8919 12.9730 1.7045 H 0 0 0 0 0 0 7.4850 11.5140 0.9005 H 0 0 0 0 0 0 4.9798 13.8086 -0.6371 H 0 0 0 0 0 0 2.6751 13.1903 -1.1483 H 0 0 0 0 0 0 5.5292 10.1027 1.5070 H 0 0 0 0 0 0 1.2093 9.8954 -0.0021 H 0 0 0 0 0 0 -1.3086 10.6645 -2.0743 H 0 0 0 0 0 0 -1.6435 11.0677 -0.3895 H 0 0 0 0 0 0 -3.3176 6.2427 -0.2920 H 0 0 0 0 0 0 -2.6971 3.9494 0.3374 H 0 0 0 0 0 0 1.4661 5.1404 0.4961 H 0 0 0 0 0 0 0.8487 7.3977 -0.1411 H 0 0 0 0 0 0 -1.0887 2.4630 1.1164 H 0 0 0 0 0 0 1.8144 0.4473 1.2673 H 0 0 0 0 0 0 0.4551 0.8464 2.3201 H 0 0 0 0 0 0 0.1649 0.3016 0.6561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03262215 > -14.4584 > 0.000101511 > 1 > ZINC03262215-3268 $$$$ ZINC03263275 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.2360 -0.7505 -0.7674 C 0 0 0 0 0 0 -9.0198 -1.8852 -0.1283 C 0 0 0 0 0 0 -9.3897 -2.9862 -0.9280 C 0 0 0 0 0 0 -10.1327 -4.0469 -0.3804 C 0 0 0 0 0 0 -10.5114 -4.0128 0.9732 C 0 0 0 0 0 0 -10.1450 -2.9217 1.7879 C 0 0 0 0 0 0 -9.3898 -1.8554 1.2405 C 0 0 0 0 0 0 -9.0589 -0.8146 2.0265 N 0 0 0 0 0 0 -7.8417 -0.3934 2.5435 C 0 0 0 0 0 0 -6.6522 -0.8954 2.1980 N 0 0 0 0 0 0 -5.6103 -0.2775 2.8743 N 0 0 0 0 0 0 -6.0436 0.6690 3.7148 C 0 0 0 0 0 0 -7.7885 0.8842 3.7450 S 0 0 0 0 0 0 -5.0067 1.6603 4.7392 S 0 0 0 0 0 0 -3.3832 0.9389 4.3050 C 0 0 0 0 0 0 -2.1873 1.5586 5.0302 C 0 0 0 0 0 0 -1.0767 1.0589 4.8726 O 0 0 0 0 0 0 -2.4433 2.6246 5.8091 N 0 0 0 0 0 0 -1.5693 3.4151 6.6060 C 0 0 0 0 0 0 -0.1579 3.3675 6.5181 C 0 0 0 0 0 0 0.6295 4.1960 7.3387 C 0 0 0 0 0 0 0.0226 5.0816 8.2488 C 0 0 0 0 0 0 -1.3887 5.1484 8.3439 C 0 0 0 0 0 0 -2.1663 4.3134 7.5166 C 0 0 0 0 0 0 -2.0702 5.9854 9.2005 O 0 0 0 0 0 0 -1.3128 6.8325 10.0523 C 0 0 0 0 0 0 -10.5571 -2.9213 3.2507 C 0 0 0 0 0 0 -7.1780 -0.8412 -0.5227 H 0 0 0 0 0 0 -8.3351 -0.7641 -1.8525 H 0 0 0 0 0 0 -8.5912 0.2178 -0.4151 H 0 0 0 0 0 0 -9.1056 -3.0207 -1.9695 H 0 0 0 0 0 0 -10.4120 -4.8871 -0.9997 H 0 0 0 0 0 0 -11.0812 -4.8337 1.3830 H 0 0 0 0 0 0 -9.8411 -0.4747 2.5609 H 0 0 0 0 0 0 -3.2176 1.0426 3.2321 H 0 0 0 0 0 0 -3.3954 -0.1295 4.5240 H 0 0 0 0 0 0 -3.4237 2.8635 5.8518 H 0 0 0 0 0 0 0.3471 2.7098 5.8269 H 0 0 0 0 0 0 1.7063 4.1512 7.2664 H 0 0 0 0 0 0 0.6624 5.6997 8.8596 H 0 0 0 0 0 0 -3.2418 4.3711 7.5963 H 0 0 0 0 0 0 -0.6968 7.5266 9.4789 H 0 0 0 0 0 0 -1.9912 7.4247 10.6664 H 0 0 0 0 0 0 -0.6775 6.2557 10.7258 H 0 0 0 0 0 0 -11.2396 -2.0964 3.4534 H 0 0 0 0 0 0 -11.0583 -3.8498 3.5244 H 0 0 0 0 0 0 -9.6801 -2.8147 3.8899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03263275 > -17.3332 > 8.00951e-05 > 1 > ZINC03263275-3269 $$$$ ZINC03263689 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.0707 3.2253 0.7544 C 0 0 0 0 0 0 1.5775 3.0057 0.5152 C 0 0 0 0 0 0 2.3025 3.2162 1.8622 C 0 0 0 0 0 0 2.1000 4.0704 -0.4694 C 0 0 0 0 0 0 1.8054 1.6026 -0.0760 C 0 0 0 0 0 0 1.2057 1.2609 -1.3102 C 0 0 0 0 0 0 1.3907 -0.0106 -1.8852 C 0 0 0 0 0 0 2.1917 -0.9774 -1.2358 C 0 0 0 0 0 0 2.7854 -0.6479 -0.0007 C 0 0 0 0 0 0 2.5985 0.6250 0.5715 C 0 0 0 0 0 0 2.4210 -2.2871 -1.7368 N 0 0 0 0 0 0 2.2058 -2.8010 -2.9618 C 0 0 0 0 0 0 1.7301 -2.1789 -3.9083 O 0 0 0 0 0 0 2.5933 -4.2693 -3.1565 C 0 0 0 0 0 0 3.4651 -4.6840 -2.1077 O 0 0 0 0 0 0 3.9120 -5.9527 -2.0745 C 0 0 0 0 0 0 3.5935 -6.7916 -2.9163 O 0 0 0 0 0 0 4.8199 -6.2021 -0.9089 C 0 0 0 0 0 0 5.4811 -5.1024 -0.3080 C 0 0 0 0 0 0 6.3454 -5.2797 0.7839 C 0 0 0 0 0 0 6.5694 -6.5723 1.2982 C 0 0 0 0 0 0 5.9218 -7.6757 0.7110 C 0 0 0 0 0 0 5.0423 -7.5103 -0.3925 C 0 0 0 0 0 0 4.3748 -8.5735 -0.9684 O 0 0 0 0 0 0 4.6559 -9.8925 -0.5230 C 0 0 0 0 0 0 7.3930 -6.7536 2.3438 N 0 0 0 0 0 0 7.1260 -3.9008 1.4762 Cl 0 0 0 0 0 0 -0.3324 2.4728 1.4332 H 0 0 0 0 0 0 -0.1252 4.2032 1.1951 H 0 0 0 0 0 0 -0.5049 3.1710 -0.1695 H 0 0 0 0 0 0 3.3826 3.1038 1.7605 H 0 0 0 0 0 0 2.1239 4.2176 2.2554 H 0 0 0 0 0 0 1.9573 2.5122 2.6203 H 0 0 0 0 0 0 1.5779 4.0385 -1.4256 H 0 0 0 0 0 0 1.9753 5.0779 -0.0715 H 0 0 0 0 0 0 3.1617 3.9277 -0.6743 H 0 0 0 0 0 0 0.5902 1.9767 -1.8338 H 0 0 0 0 0 0 0.9002 -0.2181 -2.8240 H 0 0 0 0 0 0 3.3980 -1.3673 0.5227 H 0 0 0 0 0 0 3.0805 0.8244 1.5156 H 0 0 0 0 0 0 2.8615 -2.9351 -1.1024 H 0 0 0 0 0 0 1.6843 -4.8734 -3.1656 H 0 0 0 0 0 0 3.0814 -4.3840 -4.1263 H 0 0 0 0 0 0 5.3480 -4.0997 -0.6848 H 0 0 0 0 0 0 6.1054 -8.6513 1.1322 H 0 0 0 0 0 0 4.0838 -10.6010 -1.1219 H 0 0 0 0 0 0 5.7117 -10.1391 -0.6424 H 0 0 0 0 0 0 4.3639 -10.0327 0.5185 H 0 0 0 0 0 0 7.9375 -5.9671 2.6749 H 0 0 0 0 0 0 7.7339 -7.6688 2.5974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03263689 > 2.75868 > 0.000121494 > 1 > ZINC03263689-3270 $$$$ ZINC03263983 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.7476 -8.5567 -1.2479 C 0 0 0 0 0 0 11.3914 -7.9624 -0.0064 C 0 0 0 0 0 0 12.4048 -8.6878 0.6561 C 0 0 0 0 0 0 13.0169 -8.1656 1.8107 C 0 0 0 0 0 0 12.6194 -6.9113 2.3076 C 0 0 0 0 0 0 11.6106 -6.1819 1.6514 C 0 0 0 0 0 0 10.9857 -6.7017 0.4964 C 0 0 0 0 0 0 10.0311 -6.0043 -0.1482 N 0 0 0 0 0 0 9.0003 -5.1644 0.2566 C 0 0 0 0 0 0 8.7809 -4.7651 1.5134 N 0 0 0 0 0 0 7.6781 -3.9289 1.6108 N 0 0 0 0 0 0 7.0936 -3.7227 0.4253 C 0 0 0 0 0 0 7.8574 -4.5495 -0.9255 S 0 0 0 0 0 0 5.6678 -2.7194 0.1640 S 0 0 0 0 0 0 5.4102 -2.1194 1.8724 C 0 0 0 0 0 0 4.2222 -1.1723 2.0507 C 0 0 0 0 0 0 4.0470 -0.6421 3.1443 O 0 0 0 0 0 0 3.4415 -0.9773 0.9732 N 0 0 0 0 0 0 2.2825 -0.1687 0.8121 C 0 0 0 0 0 0 1.5448 0.3781 1.8901 C 0 0 0 0 0 0 0.4021 1.1630 1.6439 C 0 0 0 0 0 0 -0.0225 1.4103 0.3260 C 0 0 0 0 0 0 0.6917 0.8398 -0.7586 C 0 0 0 0 0 0 1.8403 0.0652 -0.5079 C 0 0 0 0 0 0 0.2904 1.0335 -2.0612 O 0 0 0 0 0 0 -1.0411 1.5175 -2.2003 C 0 0 0 0 0 0 -1.2740 2.6730 -1.2145 C 0 0 0 0 0 0 -1.1339 2.1945 0.1184 O 0 0 0 0 0 0 10.9639 -7.9400 -2.1203 H 0 0 0 0 0 0 11.1196 -9.5620 -1.4464 H 0 0 0 0 0 0 9.6665 -8.6210 -1.1215 H 0 0 0 0 0 0 12.7188 -9.6517 0.2832 H 0 0 0 0 0 0 13.7912 -8.7262 2.3144 H 0 0 0 0 0 0 13.0874 -6.5048 3.1920 H 0 0 0 0 0 0 11.3263 -5.2169 2.0447 H 0 0 0 0 0 0 9.9333 -6.2905 -1.1079 H 0 0 0 0 0 0 6.3090 -1.6021 2.2103 H 0 0 0 0 0 0 5.2643 -2.9722 2.5363 H 0 0 0 0 0 0 3.7714 -1.4565 0.1475 H 0 0 0 0 0 0 1.8310 0.2099 2.9172 H 0 0 0 0 0 0 -0.1486 1.5840 2.4718 H 0 0 0 0 0 0 2.3765 -0.3509 -1.3477 H 0 0 0 0 0 0 -1.1881 1.8570 -3.2256 H 0 0 0 0 0 0 -1.7503 0.7076 -2.0228 H 0 0 0 0 0 0 -0.5673 3.4846 -1.3934 H 0 0 0 0 0 0 -2.2762 3.0833 -1.3388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03263983 > -9.60187 > 0.000118136 > 1 > ZINC03263983-3271 $$$$ ZINC03265475 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2981 10.0282 -0.1940 C 0 0 0 0 0 0 -1.9384 9.9568 -0.5537 C 0 0 0 0 0 0 -1.3337 8.7045 -0.7793 C 0 0 0 0 0 0 -2.0844 7.5168 -0.6355 C 0 0 0 0 0 0 -3.4532 7.5952 -0.2948 C 0 0 0 0 0 0 -4.0565 8.8481 -0.0687 C 0 0 0 0 0 0 -1.4311 6.1912 -0.8707 C 0 0 0 0 0 0 -0.7527 6.0660 -1.9701 N 0 0 0 0 0 0 -0.1495 4.8915 -2.3385 C 0 0 0 0 0 0 0.7765 4.8682 -3.7249 S 0 0 0 0 0 0 -0.3814 3.6953 -1.5007 C 0 0 0 0 0 0 -1.0835 3.8709 -0.3503 C 0 0 0 0 0 0 -1.5271 5.1386 0.0594 N 0 0 0 0 0 0 -1.7645 5.4556 1.4768 C 0 0 0 0 0 0 -0.5363 6.0935 2.1497 C 0 0 0 0 0 0 -0.8323 6.4924 3.5808 C 0 0 0 0 0 0 -1.4792 7.7196 3.8453 C 0 0 0 0 0 0 -1.7688 8.0935 5.1728 C 0 0 0 0 0 0 -1.4126 7.2348 6.2306 C 0 0 0 0 0 0 -0.7635 6.0121 5.9750 C 0 0 0 0 0 0 -0.4748 5.6387 4.6470 C 0 0 0 0 0 0 -1.7590 7.7020 7.9238 S 0 0 0 0 0 0 -2.1496 9.1174 7.9535 O 0 0 0 0 0 0 -2.5845 6.6666 8.5577 O 0 0 0 0 0 0 -0.2285 7.6220 8.6575 N 0 0 0 0 0 0 -1.4459 2.6945 0.5615 C 0 0 0 0 0 0 -1.2849 1.3263 -0.1138 C 0 0 0 0 0 0 0.0538 1.2453 -0.8437 C 0 0 0 0 0 0 0.1395 2.3185 -1.9389 C 0 0 0 0 0 0 -3.7622 10.9896 -0.0254 H 0 0 0 0 0 0 -1.3595 10.8626 -0.6631 H 0 0 0 0 0 0 -0.2915 8.6560 -1.0630 H 0 0 0 0 0 0 -4.0450 6.6950 -0.2098 H 0 0 0 0 0 0 -5.1032 8.9049 0.1940 H 0 0 0 0 0 0 -2.6152 6.1257 1.5785 H 0 0 0 0 0 0 -2.0578 4.5800 2.0511 H 0 0 0 0 0 0 0.3061 5.4007 2.1282 H 0 0 0 0 0 0 -0.2123 6.9832 1.6080 H 0 0 0 0 0 0 -1.7579 8.3761 3.0322 H 0 0 0 0 0 0 -2.2640 9.0302 5.3848 H 0 0 0 0 0 0 -0.4977 5.3709 6.8032 H 0 0 0 0 0 0 0.0186 4.6967 4.4538 H 0 0 0 0 0 0 0.3143 8.4295 8.3603 H 0 0 0 0 0 0 -0.3633 7.6341 9.6660 H 0 0 0 0 0 0 -0.7974 2.7327 1.4380 H 0 0 0 0 0 0 -2.4746 2.7894 0.9114 H 0 0 0 0 0 0 -2.0979 1.1649 -0.8237 H 0 0 0 0 0 0 -1.3616 0.5312 0.6291 H 0 0 0 0 0 0 0.1915 0.2554 -1.2811 H 0 0 0 0 0 0 0.8672 1.3810 -0.1290 H 0 0 0 0 0 0 1.1792 2.3873 -2.2614 H 0 0 0 0 0 0 -0.4393 2.0046 -2.8087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03265475 > 7.51404 > 5.6683e-05 > 1 > ZINC03265475-3272 $$$$ ZINC03266648 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7739 17.9987 0.7615 C 0 0 0 0 0 0 -1.4843 16.7229 0.7094 N 0 0 0 0 0 0 -2.9308 16.8337 0.8840 C 0 0 0 0 0 0 -0.8543 15.5346 0.5166 C 0 0 0 0 0 0 0.4805 15.4863 0.0490 C 0 0 0 0 0 0 1.1346 14.2549 -0.1517 C 0 0 0 0 0 0 0.4708 13.0395 0.1106 C 0 0 0 0 0 0 -0.8608 13.0783 0.5783 C 0 0 0 0 0 0 -1.5138 14.3102 0.7778 C 0 0 0 0 0 0 1.1794 11.7689 -0.1068 C 0 0 0 0 0 0 0.6173 10.6252 0.0846 N 0 0 0 0 0 0 1.3358 9.4814 -0.1111 N 0 0 0 0 0 0 2.6384 9.3140 0.5269 C 0 0 0 0 0 0 2.7187 7.8017 0.5993 C 0 0 0 0 0 0 3.6946 7.2074 1.0588 O 0 0 0 0 0 0 1.4688 7.2289 0.0617 C 0 0 0 0 0 0 0.6785 8.2716 -0.2912 C 0 0 0 0 0 0 -0.6103 8.1726 -0.7732 N 0 0 0 0 0 0 1.1145 5.7987 0.0581 C 0 0 0 0 0 0 -0.1626 5.3746 0.0961 N 0 0 0 0 0 0 -0.1973 3.9845 0.0548 C 0 0 0 0 0 0 -1.3509 3.1728 0.0920 C 0 0 0 0 0 0 -1.2596 1.7676 0.0406 C 0 0 0 0 0 0 0.0004 1.1463 -0.0511 C 0 0 0 0 0 0 1.1694 1.9297 -0.0916 C 0 0 0 0 0 0 1.0667 3.3321 -0.0390 C 0 0 0 0 0 0 2.3509 4.5350 -0.0766 S 0 0 0 0 0 0 -0.5003 18.3244 -0.2428 H 0 0 0 0 0 0 -1.3768 18.7851 1.2174 H 0 0 0 0 0 0 0.1365 17.9119 1.3563 H 0 0 0 0 0 0 -3.2173 16.5338 1.8928 H 0 0 0 0 0 0 -3.2865 17.8520 0.7221 H 0 0 0 0 0 0 -3.4575 16.1966 0.1721 H 0 0 0 0 0 0 1.0229 16.3919 -0.1744 H 0 0 0 0 0 0 2.1526 14.2534 -0.5127 H 0 0 0 0 0 0 -1.3907 12.1613 0.7913 H 0 0 0 0 0 0 -2.5277 14.2924 1.1461 H 0 0 0 0 0 0 2.2145 11.8189 -0.4486 H 0 0 0 0 0 0 2.6507 9.7593 1.5218 H 0 0 0 0 0 0 3.4337 9.7242 -0.0946 H 0 0 0 0 0 0 -1.0952 7.2984 -0.6019 H 0 0 0 0 0 0 -1.1794 9.0050 -0.7214 H 0 0 0 0 0 0 -2.3162 3.6488 0.1628 H 0 0 0 0 0 0 -2.1577 1.1663 0.0718 H 0 0 0 0 0 0 0.0689 0.0670 -0.0903 H 0 0 0 0 0 0 2.1423 1.4655 -0.1620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC03266648 > 42.8692 > 5.43056e-05 > 1 > ZINC03266648-3273 $$$$ ZINC03268823 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2628 0.7077 3.0545 C 0 0 0 0 0 0 -0.1375 1.3773 1.7830 C 0 0 0 0 0 0 0.2618 1.2726 0.4817 C 0 0 0 0 0 0 -0.5180 2.2275 -0.2354 C 0 0 0 0 0 0 -1.3512 2.8457 0.5922 N 0 0 0 0 0 0 -1.1175 2.3143 1.8685 O 0 0 0 0 0 0 -0.4821 2.6125 -1.6483 C 0 0 0 0 0 0 -1.4977 2.1734 -2.5272 C 0 0 0 0 0 0 -1.4553 2.5191 -3.8917 C 0 0 0 0 0 0 -0.3961 3.2997 -4.3917 C 0 0 0 0 0 0 0.6210 3.7368 -3.5227 C 0 0 0 0 0 0 0.5808 3.3993 -2.1554 C 0 0 0 0 0 0 1.8560 3.9569 -1.1285 Cl 0 0 0 0 0 0 -2.5132 1.3974 -2.0773 F 0 0 0 0 0 0 1.3176 0.3831 -0.0423 C 0 0 0 0 0 0 2.1411 -0.1922 0.6694 O 0 0 0 0 0 0 1.3002 0.2868 -1.3844 O 0 0 0 0 0 0 2.3394 -0.3902 -2.0924 C 0 0 0 0 0 0 3.5187 0.5627 -2.3292 C 0 0 0 0 0 0 3.8038 0.8963 -3.4782 O 0 0 0 0 0 0 4.1759 0.9777 -1.2359 N 0 0 0 0 0 0 5.1339 2.0121 -1.1218 C 0 0 0 0 0 0 6.0741 2.3163 -2.1325 C 0 0 0 0 0 0 7.0010 3.3571 -1.9396 C 0 0 0 0 0 0 6.9959 4.0895 -0.7381 C 0 0 0 0 0 0 6.0658 3.7817 0.2737 C 0 0 0 0 0 0 5.1269 2.7373 0.0895 C 0 0 0 0 0 0 4.1851 2.3747 1.0310 O 0 0 0 0 0 0 3.9052 3.2932 2.0763 C 0 0 0 0 0 0 1.3147 0.8925 3.2716 H 0 0 0 0 0 0 -0.3265 1.0770 3.8940 H 0 0 0 0 0 0 0.1156 -0.3698 2.9855 H 0 0 0 0 0 0 -2.2369 2.1751 -4.5535 H 0 0 0 0 0 0 -0.3611 3.5592 -5.4401 H 0 0 0 0 0 0 1.4401 4.3304 -3.9035 H 0 0 0 0 0 0 2.6752 -1.2945 -1.5814 H 0 0 0 0 0 0 1.9417 -0.7091 -3.0562 H 0 0 0 0 0 0 3.7876 0.6770 -0.3495 H 0 0 0 0 0 0 6.0956 1.7590 -3.0576 H 0 0 0 0 0 0 7.7163 3.5911 -2.7148 H 0 0 0 0 0 0 7.7088 4.8878 -0.5905 H 0 0 0 0 0 0 6.0940 4.3574 1.1857 H 0 0 0 0 0 0 4.7398 3.3676 2.7741 H 0 0 0 0 0 0 3.6692 4.2844 1.6858 H 0 0 0 0 0 0 3.0366 2.9451 2.6353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03268823 > -11.6162 > 8.42782e-05 > 1 > ZINC03268823-3274 $$$$ ZINC03269064 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2990 2.8673 -0.7463 C 0 0 0 0 0 0 -0.0603 1.8156 0.3041 C 0 0 0 0 0 0 0.7946 1.9960 1.4241 O 0 0 0 0 0 0 0.6497 1.1523 2.5017 C 0 0 0 0 0 0 -0.3012 0.1043 2.5768 C 0 0 0 0 0 0 -0.3755 -0.7098 3.7240 C 0 0 0 0 0 0 0.4847 -0.5098 4.8221 C 0 0 0 0 0 0 1.4353 0.5475 4.7321 C 0 0 0 0 0 0 1.5162 1.3652 3.5901 C 0 0 0 0 0 0 2.3942 0.6082 6.2092 S 0 0 0 0 0 0 1.4599 -0.7629 6.8151 C 0 0 0 0 0 0 0.5090 -1.2416 6.0026 N 0 0 0 0 0 0 1.7352 -1.2960 8.0973 N 0 0 0 0 0 0 1.1662 -2.3183 8.7581 C 0 0 0 0 0 0 0.2461 -3.0170 8.3390 O 0 0 0 0 0 0 1.7407 -2.6052 10.1470 C 0 0 0 0 0 0 2.7935 -1.6836 10.4360 O 0 0 0 0 0 0 3.4344 -1.7890 11.6508 C 0 0 0 0 0 0 3.1191 -2.7541 12.6384 C 0 0 0 0 0 0 3.8290 -2.7876 13.8542 C 0 0 0 0 0 0 4.8637 -1.8599 14.1041 C 0 0 0 0 0 0 5.6456 -1.8371 15.3500 C 0 0 0 0 0 0 6.6159 -0.9157 15.5042 C 0 0 0 0 0 0 6.9352 0.0879 14.4632 C 0 0 0 0 0 0 7.8222 0.9239 14.6141 O 0 0 0 0 0 0 6.1842 0.0308 13.3214 O 0 0 0 0 0 0 5.1827 -0.8953 13.1233 C 0 0 0 0 0 0 4.4683 -0.8677 11.9093 C 0 0 0 0 0 0 5.3354 -2.8579 16.4327 C 0 0 0 0 0 0 0.1690 3.8742 -0.3492 H 0 0 0 0 0 0 1.3372 2.7632 -1.0620 H 0 0 0 0 0 0 -0.3324 2.7699 -1.6293 H 0 0 0 0 0 0 -1.1045 1.9329 0.5981 H 0 0 0 0 0 0 0.0684 0.8175 -0.1175 H 0 0 0 0 0 0 -0.9859 -0.0961 1.7668 H 0 0 0 0 0 0 -1.1000 -1.5074 3.7796 H 0 0 0 0 0 0 2.2446 2.1603 3.5446 H 0 0 0 0 0 0 2.4767 -0.8492 8.6162 H 0 0 0 0 0 0 0.9365 -2.5147 10.8788 H 0 0 0 0 0 0 2.1109 -3.6315 10.1623 H 0 0 0 0 0 0 2.3363 -3.4829 12.4913 H 0 0 0 0 0 0 3.5668 -3.5344 14.5884 H 0 0 0 0 0 0 7.2027 -0.8796 16.4098 H 0 0 0 0 0 0 4.7200 -0.1259 11.1658 H 0 0 0 0 0 0 4.3046 -2.7543 16.7730 H 0 0 0 0 0 0 5.4791 -3.8712 16.0564 H 0 0 0 0 0 0 5.9858 -2.7295 17.2987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 28 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03269064 > -5.1065 > 0.000103422 > 1 > ZINC03269064-3275 $$$$ ZINC03271923 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.3059 1.2968 2.7535 C 0 0 0 0 0 0 1.2243 2.7595 2.3389 C 0 0 0 0 0 0 2.1688 3.5052 2.5824 O 0 0 0 0 0 0 0.0834 3.1334 1.7342 N 0 0 0 0 0 0 -0.2920 4.4103 1.2334 C 0 0 0 0 0 0 0.6328 5.4358 0.9245 C 0 0 0 0 0 0 0.1860 6.6713 0.4170 C 0 0 0 0 0 0 -1.1926 6.9067 0.2008 C 0 0 0 0 0 0 -2.1105 5.8740 0.4941 C 0 0 0 0 0 0 -1.6645 4.6383 1.0021 C 0 0 0 0 0 0 -1.6991 8.2054 -0.3291 C 0 0 0 0 0 0 -2.8801 8.4160 -0.6053 O 0 0 0 0 0 0 -0.7320 9.1278 -0.4599 O 0 0 0 0 0 0 -1.0563 10.4195 -0.9669 C 0 0 0 0 0 0 0.1883 11.3106 -0.9585 C 0 0 0 0 0 0 0.2026 12.3226 -1.6546 O 0 0 0 0 0 0 1.2016 10.9114 -0.1677 N 0 0 0 0 0 0 2.4756 11.4983 0.0601 C 0 0 0 0 0 0 3.4369 10.7100 0.7258 C 0 0 0 0 0 0 4.7203 11.2202 1.0008 C 0 0 0 0 0 0 5.0681 12.5391 0.6185 C 0 0 0 0 0 0 4.1014 13.3253 -0.0380 C 0 0 0 0 0 0 2.8173 12.8189 -0.3147 C 0 0 0 0 0 0 6.2954 13.1262 0.8433 O 0 0 0 0 0 0 7.2951 12.4500 1.4710 C 0 0 0 0 0 0 6.9440 12.0954 2.7323 F 0 0 0 0 0 0 7.6601 11.3413 0.7799 F 0 0 0 0 0 0 1.1873 0.6447 1.8883 H 0 0 0 0 0 0 2.2752 1.0853 3.2064 H 0 0 0 0 0 0 0.5323 1.0616 3.4842 H 0 0 0 0 0 0 -0.6219 2.4179 1.6689 H 0 0 0 0 0 0 1.6948 5.2949 1.0608 H 0 0 0 0 0 0 0.9227 7.4273 0.1908 H 0 0 0 0 0 0 -3.1685 6.0281 0.3317 H 0 0 0 0 0 0 -2.3930 3.8706 1.2189 H 0 0 0 0 0 0 -1.4358 10.3430 -1.9876 H 0 0 0 0 0 0 -1.8279 10.8937 -0.3576 H 0 0 0 0 0 0 1.0273 10.0289 0.2889 H 0 0 0 0 0 0 3.2043 9.7003 1.0311 H 0 0 0 0 0 0 5.4236 10.5778 1.5086 H 0 0 0 0 0 0 4.3483 14.3346 -0.3327 H 0 0 0 0 0 0 2.1139 13.4700 -0.8109 H 0 0 0 0 0 0 8.1663 13.0998 1.5395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03271923 > -14.8343 > 7.88132e-05 > 1 > ZINC03271923-3276 $$$$ ZINC03271981 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2997 -4.4678 2.3762 C 0 0 0 0 0 0 0.6303 -3.2836 1.5863 N 0 0 0 0 0 0 -0.0315 -2.1202 1.8093 C 0 0 0 0 0 0 -0.9062 -1.9931 2.6664 O 0 0 0 0 0 0 0.3637 -0.9743 0.9168 C 0 0 0 0 0 0 -0.3124 0.2618 1.0291 C 0 0 0 0 0 0 0.0155 1.3342 0.1826 C 0 0 0 0 0 0 1.0161 1.1701 -0.7887 C 0 0 0 0 0 0 1.6962 -0.0570 -0.9058 C 0 0 0 0 0 0 1.3993 -1.1483 -0.0446 C 0 0 0 0 0 0 2.0679 -2.4913 -0.0916 C 0 0 0 0 0 0 1.6554 -3.4551 0.6763 N 0 0 0 0 0 0 3.2353 -2.7584 -0.9933 C 0 0 0 0 0 0 3.9128 -1.8954 -1.5495 O 0 0 0 0 0 0 3.4881 -4.0794 -1.0909 O 0 0 0 0 0 0 4.5863 -4.5410 -1.8726 C 0 0 0 0 0 0 4.6962 -6.0653 -1.7627 C 0 0 0 0 0 0 5.5802 -6.6481 -2.3846 O 0 0 0 0 0 0 3.7992 -6.6705 -0.9622 N 0 0 0 0 0 0 3.6304 -8.0448 -0.6383 C 0 0 0 0 0 0 2.7508 -8.3491 0.4204 C 0 0 0 0 0 0 2.5179 -9.6846 0.8002 C 0 0 0 0 0 0 3.1592 -10.7498 0.1210 C 0 0 0 0 0 0 4.0337 -10.4436 -0.9453 C 0 0 0 0 0 0 4.2665 -9.1070 -1.3235 C 0 0 0 0 0 0 4.8305 -11.7107 -1.8081 Cl 0 0 0 0 0 0 2.9777 -12.0801 0.4379 O 0 0 0 0 0 0 2.1115 -12.4094 1.5132 C 0 0 0 0 0 0 0.8885 -5.3375 2.0826 H 0 0 0 0 0 0 0.4833 -4.2820 3.4356 H 0 0 0 0 0 0 -0.7544 -4.7239 2.2579 H 0 0 0 0 0 0 -1.0943 0.3864 1.7659 H 0 0 0 0 0 0 -0.5071 2.2761 0.2724 H 0 0 0 0 0 0 1.2632 1.9880 -1.4505 H 0 0 0 0 0 0 2.4399 -0.1173 -1.6830 H 0 0 0 0 0 0 4.4515 -4.2673 -2.9205 H 0 0 0 0 0 0 5.5209 -4.0954 -1.5269 H 0 0 0 0 0 0 3.1761 -6.0173 -0.5084 H 0 0 0 0 0 0 2.2469 -7.5585 0.9573 H 0 0 0 0 0 0 1.8393 -9.8663 1.6189 H 0 0 0 0 0 0 4.9365 -8.9304 -2.1505 H 0 0 0 0 0 0 2.0858 -13.4924 1.6338 H 0 0 0 0 0 0 2.4620 -11.9820 2.4535 H 0 0 0 0 0 0 1.0911 -12.0758 1.3202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03271981 > 49.848 > 6.08879e-05 > 1 > ZINC03271981-3277 $$$$ ZINC03272046 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4316 2.8037 -0.1040 C 0 0 0 0 0 0 1.1361 1.4820 -0.4896 C 0 0 0 0 0 0 -0.1942 1.0211 -0.4632 C 0 0 0 0 0 0 -1.2338 1.8794 -0.0467 C 0 0 0 0 0 0 -0.9348 3.2039 0.3364 C 0 0 0 0 0 0 0.3959 3.6647 0.3076 C 0 0 0 0 0 0 -2.6674 1.3768 0.0008 C 0 0 0 0 0 0 -3.1553 0.9914 1.4167 C 0 0 1 0 0 0 -2.9877 1.8642 2.0495 H 0 0 0 0 0 0 -4.6735 0.7510 1.4764 C 0 0 0 0 0 0 -5.4144 1.7055 1.7006 O 0 0 0 0 0 0 -5.0993 -0.5057 1.2942 N 0 0 0 0 0 0 -6.4151 -1.0064 1.3368 C 0 0 0 0 0 0 -6.5851 -2.3182 1.1533 N 0 0 0 0 0 0 -7.9229 -2.6811 1.2219 N 0 0 0 0 0 0 -8.7242 -1.6343 1.4545 C 0 0 0 0 0 0 -7.8949 -0.0906 1.6169 S 0 0 0 0 0 0 -10.2052 -1.7777 1.5632 C 0 0 0 0 0 0 -11.0465 -2.0336 0.3337 C 0 0 0 0 0 0 -11.1461 -0.7095 1.0484 C 0 0 0 0 0 0 -2.3453 -0.0720 2.0309 N 0 0 0 0 0 0 -2.0540 -1.2786 1.5280 C 0 0 0 0 0 0 -2.6491 -1.7386 0.5563 O 0 0 0 0 0 0 -1.0432 -2.0834 2.2417 C 0 0 0 0 0 0 -0.8428 -3.4396 2.2543 C 0 0 0 0 0 0 0.2712 -3.8355 3.0536 C 0 0 0 0 0 0 0.9165 -2.7723 3.6309 C 0 0 0 0 0 0 0.1703 -1.2572 3.1962 S 0 0 0 0 0 0 2.4522 3.1577 -0.1267 H 0 0 0 0 0 0 1.9292 0.8207 -0.8072 H 0 0 0 0 0 0 -0.4127 0.0041 -0.7586 H 0 0 0 0 0 0 -1.7233 3.8713 0.6539 H 0 0 0 0 0 0 0.6222 4.6797 0.6005 H 0 0 0 0 0 0 -3.3078 2.1657 -0.3976 H 0 0 0 0 0 0 -2.7835 0.5419 -0.6914 H 0 0 0 0 0 0 -4.3757 -1.1840 1.0733 H 0 0 0 0 0 0 -10.4722 -2.2974 2.4813 H 0 0 0 0 0 0 -10.5348 -2.0533 -0.6269 H 0 0 0 0 0 0 -11.8780 -2.7282 0.4333 H 0 0 0 0 0 0 -12.0473 -0.5153 1.6263 H 0 0 0 0 0 0 -10.7162 0.1580 0.5512 H 0 0 0 0 0 0 -1.8384 0.1918 2.8613 H 0 0 0 0 0 0 -1.4584 -4.1476 1.7178 H 0 0 0 0 0 0 0.5565 -4.8717 3.1693 H 0 0 0 0 0 0 1.7854 -2.7833 4.2741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC03272046 > 8_S_21_10_7_9 > -31.5229 > 6.27618e-05 > 1 > 8_S_21_10_7_9 > 8_S_21_10_7_9 > ZINC03272046-3278 $$$$ ZINC03272048 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.8090 -5.8028 -9.0442 C 0 0 0 0 0 0 -7.6162 -4.4221 -9.2424 C 0 0 0 0 0 0 -6.7273 -3.7082 -8.4157 C 0 0 0 0 0 0 -6.0289 -4.3729 -7.3857 C 0 0 0 0 0 0 -6.2208 -5.7581 -7.1929 C 0 0 0 0 0 0 -7.1102 -6.4706 -8.0202 C 0 0 0 0 0 0 -5.0888 -3.5961 -6.4770 C 0 0 0 0 0 0 -5.7977 -2.6126 -5.5136 C 0 0 2 0 0 0 -6.3106 -1.8435 -6.0942 H 0 0 0 0 0 0 -4.7622 -1.9184 -4.5971 C 0 0 0 0 0 0 -3.5584 -2.0903 -4.7851 O 0 0 0 0 0 0 -5.2568 -1.1558 -3.6131 N 0 0 0 0 0 0 -4.5638 -0.4261 -2.6269 C 0 0 0 0 0 0 -5.2884 0.2091 -1.7024 N 0 0 0 0 0 0 -4.4885 0.8857 -0.7922 N 0 0 0 0 0 0 -3.1839 0.7454 -1.0568 C 0 0 0 0 0 0 -2.8178 -0.2437 -2.4655 S 0 0 0 0 0 0 -2.1305 1.3808 -0.2128 C 0 0 0 0 0 0 -0.8069 0.6964 0.0539 C 0 0 0 0 0 0 -1.8171 0.8411 1.1640 C 0 0 0 0 0 0 -6.7833 -3.3785 -4.7447 N 0 0 0 0 0 0 -7.8396 -2.8823 -4.0916 C 0 0 0 0 0 0 -7.9998 -1.6722 -3.9449 O 0 0 0 0 0 0 -8.7783 -3.8493 -3.4869 C 0 0 0 0 0 0 -9.7063 -3.6734 -2.4931 C 0 0 0 0 0 0 -10.4458 -4.8577 -2.1981 C 0 0 0 0 0 0 -10.0796 -5.9227 -2.9802 C 0 0 0 0 0 0 -8.8185 -5.4887 -4.1037 S 0 0 0 0 0 0 -8.4911 -6.3495 -9.6791 H 0 0 0 0 0 0 -8.1515 -3.9097 -10.0288 H 0 0 0 0 0 0 -6.5888 -2.6482 -8.5739 H 0 0 0 0 0 0 -5.6891 -6.2828 -6.4121 H 0 0 0 0 0 0 -7.2559 -7.5307 -7.8710 H 0 0 0 0 0 0 -4.3916 -3.0478 -7.1132 H 0 0 0 0 0 0 -4.4759 -4.3022 -5.9135 H 0 0 0 0 0 0 -6.2719 -1.1173 -3.5582 H 0 0 0 0 0 0 -2.1314 2.4604 -0.3495 H 0 0 0 0 0 0 -0.6532 -0.3015 -0.3524 H 0 0 0 0 0 0 0.0813 1.3234 0.0958 H 0 0 0 0 0 0 -2.3499 -0.0527 1.4837 H 0 0 0 0 0 0 -1.6091 1.5655 1.9487 H 0 0 0 0 0 0 -6.7235 -4.3820 -4.8185 H 0 0 0 0 0 0 -9.8708 -2.7377 -1.9777 H 0 0 0 0 0 0 -11.2118 -4.8820 -1.4357 H 0 0 0 0 0 0 -10.4758 -6.9286 -2.9725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC03272048 > 8_R_21_10_7_9 > -33.1072 > 6.21047e-05 > 1 > 8_R_21_10_7_9 > 8_R_21_10_7_9 > ZINC03272048-3279 $$$$ ZINC03272324 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.7319 11.0691 0.4832 C 0 0 0 0 0 0 -5.9443 10.1221 -0.2242 O 0 0 0 0 0 0 -5.9830 8.7956 0.1588 C 0 0 0 0 0 0 -6.6904 8.3621 1.3110 C 0 0 0 0 0 0 -6.6978 7.0105 1.6982 C 0 0 0 0 0 0 -5.9922 6.0638 0.9347 C 0 0 0 0 0 0 -5.2865 6.4761 -0.2094 C 0 0 0 0 0 0 -5.2698 7.8354 -0.6141 C 0 0 0 0 0 0 -4.5081 8.2217 -1.8478 C 0 0 0 0 0 0 -4.7030 9.2380 -2.5139 O 0 0 0 0 0 0 -3.5596 7.3206 -2.1629 O 0 0 0 0 0 0 -2.7416 7.5274 -3.3112 C 0 0 0 0 0 0 -1.7197 6.3945 -3.4293 C 0 0 0 0 0 0 -1.1448 6.2111 -4.4996 O 0 0 0 0 0 0 -1.5100 5.6656 -2.3229 N 0 0 0 0 0 0 -0.6511 4.5648 -2.1460 C 0 0 0 0 0 0 -0.6323 3.9652 -0.9569 N 0 0 0 0 0 0 0.2570 2.8807 -0.9015 C 0 0 0 0 0 0 0.9076 2.6920 -2.1005 C 0 0 0 0 0 0 0.4383 3.8440 -3.3219 S 0 0 0 0 0 0 0.3963 2.1043 0.3403 C 0 0 0 0 0 0 1.0556 0.8538 0.3325 C 0 0 0 0 0 0 1.1978 0.1084 1.5198 C 0 0 0 0 0 0 0.6830 0.6070 2.7309 C 0 0 0 0 0 0 0.0257 1.8511 2.7526 C 0 0 0 0 0 0 -0.1160 2.5943 1.5641 C 0 0 0 0 0 0 -7.6000 6.5459 3.1477 S 0 0 0 0 0 0 -7.4844 4.7467 3.3486 C 0 0 0 0 0 0 -6.6247 12.0460 0.0121 H 0 0 0 0 0 0 -7.7906 10.8073 0.4592 H 0 0 0 0 0 0 -6.4039 11.1665 1.5189 H 0 0 0 0 0 0 -7.2395 9.0544 1.9297 H 0 0 0 0 0 0 -5.9821 5.0204 1.2075 H 0 0 0 0 0 0 -4.7667 5.7213 -0.7810 H 0 0 0 0 0 0 -2.2066 8.4762 -3.2402 H 0 0 0 0 0 0 -3.3530 7.5541 -4.2152 H 0 0 0 0 0 0 -2.0565 5.9287 -1.5186 H 0 0 0 0 0 0 1.6453 1.9440 -2.3423 H 0 0 0 0 0 0 1.4526 0.4510 -0.5867 H 0 0 0 0 0 0 1.7017 -0.8472 1.5008 H 0 0 0 0 0 0 0.7922 0.0363 3.6421 H 0 0 0 0 0 0 -0.3695 2.2378 3.6807 H 0 0 0 0 0 0 -0.6197 3.5493 1.5977 H 0 0 0 0 0 0 -7.8973 4.2354 2.4788 H 0 0 0 0 0 0 -6.4470 4.4400 3.4829 H 0 0 0 0 0 0 -8.0484 4.4344 4.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03272324 > -9.46941 > 0.000107784 > 1 > ZINC03272324-3280 $$$$ ZINC03273404 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.4909 4.2926 1.6899 C 0 0 0 0 0 0 0.9887 5.4286 0.8009 C 0 0 0 0 0 0 1.5019 5.1777 -0.5008 C 0 0 0 0 0 0 1.9490 6.2646 -1.2911 C 0 0 0 0 0 0 1.9015 7.5792 -0.7949 C 0 0 0 0 0 0 1.3929 7.8252 0.4913 C 0 0 0 0 0 0 0.9332 6.7595 1.2855 C 0 0 0 0 0 0 0.2919 7.1177 2.8505 Cl 0 0 0 0 0 0 1.4998 3.8425 -0.9931 N 0 0 0 0 0 0 2.2563 3.2704 -1.9475 C 0 0 0 0 0 0 3.1221 3.8562 -2.5926 O 0 0 0 0 0 0 2.0033 1.7837 -2.2172 C 0 0 0 0 0 0 1.0525 1.2700 -1.2867 O 0 0 0 0 0 0 0.6316 0.0067 -1.4075 C 0 0 0 0 0 0 1.0112 -0.7871 -2.2698 O 0 0 0 0 0 0 -0.4059 -0.3359 -0.3266 C 0 0 1 0 0 0 -0.0162 0.0524 0.6162 H 0 0 0 0 0 0 -1.8349 0.2537 -0.5099 C 0 0 0 0 0 0 -1.8798 1.7891 -0.4122 C 0 0 0 0 0 0 -2.5367 -0.2318 -1.7934 C 0 0 0 0 0 0 -0.4675 -1.7830 -0.1872 N 0 0 0 0 0 0 -0.6650 -2.4371 0.9587 C 0 0 0 0 0 0 -0.9015 -1.8645 2.0203 O 0 0 0 0 0 0 -0.6508 -3.9350 0.8593 C 0 0 0 0 0 0 0.1922 -4.5996 -0.0636 C 0 0 0 0 0 0 0.2012 -6.0069 -0.1334 C 0 0 0 0 0 0 -0.6234 -6.7611 0.7229 C 0 0 0 0 0 0 -1.4525 -6.1083 1.6547 C 0 0 0 0 0 0 -1.4617 -4.7013 1.7251 C 0 0 0 0 0 0 0.8838 3.3178 1.4058 H 0 0 0 0 0 0 0.7962 4.4502 2.7245 H 0 0 0 0 0 0 -0.5980 4.2493 1.6636 H 0 0 0 0 0 0 2.3255 6.1150 -2.2925 H 0 0 0 0 0 0 2.2484 8.3993 -1.4065 H 0 0 0 0 0 0 1.3485 8.8358 0.8706 H 0 0 0 0 0 0 0.8928 3.1920 -0.5187 H 0 0 0 0 0 0 2.9469 1.2411 -2.1361 H 0 0 0 0 0 0 1.6416 1.6735 -3.2413 H 0 0 0 0 0 0 -2.4312 -0.1098 0.3292 H 0 0 0 0 0 0 -1.3938 2.2694 -1.2615 H 0 0 0 0 0 0 -2.9102 2.1459 -0.3864 H 0 0 0 0 0 0 -1.3955 2.1372 0.5001 H 0 0 0 0 0 0 -2.5982 -1.3198 -1.8293 H 0 0 0 0 0 0 -3.5578 0.1472 -1.8476 H 0 0 0 0 0 0 -2.0154 0.1010 -2.6915 H 0 0 0 0 0 0 -0.2747 -2.3181 -1.0207 H 0 0 0 0 0 0 0.8462 -4.0403 -0.7171 H 0 0 0 0 0 0 0.8459 -6.5092 -0.8403 H 0 0 0 0 0 0 -0.6144 -7.8403 0.6709 H 0 0 0 0 0 0 -2.0793 -6.6857 2.3191 H 0 0 0 0 0 0 -2.0950 -4.2047 2.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03273404 > 16_R_21_14_18_17 > -17.4233 > 6.77584e-05 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC03273404-3281 $$$$ ZINC03275207 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1656 1.5718 -1.1552 C 0 0 0 0 0 0 -2.9903 0.8104 -1.3061 C 0 0 0 0 0 0 -1.7560 1.4483 -1.5781 C 0 0 0 0 0 0 -1.7255 2.8524 -1.7186 C 0 0 0 0 0 0 -2.9016 3.6120 -1.5633 C 0 0 0 0 0 0 -4.1265 2.9756 -1.2736 C 0 0 0 0 0 0 -5.3510 3.7532 -1.1068 C 0 0 0 0 0 0 -6.4444 3.5079 -1.8344 N 0 0 0 0 0 0 -7.3807 4.4311 -1.4385 N 0 0 0 0 0 0 -6.7863 5.1549 -0.4913 C 0 0 0 0 0 0 -5.5169 4.7672 -0.2255 N 0 0 0 0 0 0 -4.5319 5.2991 0.7152 C 0 0 0 0 0 0 -5.1392 5.9578 1.9642 C 0 0 0 0 0 0 -5.7188 7.3634 1.7243 C 0 0 0 0 0 0 -6.5835 7.5015 0.4601 C 0 0 0 0 0 0 -7.4852 6.2869 0.1993 C 0 0 0 0 0 0 -0.5364 0.7438 -1.7685 N 0 0 0 0 0 0 -0.1882 -0.4748 -1.3224 C 0 0 0 0 0 0 -0.8997 -1.1902 -0.6199 O 0 0 0 0 0 0 1.2065 -0.9483 -1.7213 C 0 0 0 0 0 0 1.4936 -2.3881 -1.2500 C 0 0 0 0 0 0 2.8837 -2.8925 -1.6417 C 0 0 0 0 0 0 3.6429 -2.1532 -2.2698 O 0 0 0 0 0 0 3.2541 -4.2800 -1.2339 C 0 0 0 0 0 0 2.3678 -5.1133 -0.5071 C 0 0 0 0 0 0 2.7544 -6.4183 -0.1398 C 0 0 0 0 0 0 4.0260 -6.9057 -0.4922 C 0 0 0 0 0 0 4.9138 -6.0875 -1.2133 C 0 0 0 0 0 0 4.5301 -4.7825 -1.5819 C 0 0 0 0 0 0 4.3939 -8.1587 -0.1378 F 0 0 0 0 0 0 -5.1053 1.0779 -0.9516 H 0 0 0 0 0 0 -3.0619 -0.2639 -1.2202 H 0 0 0 0 0 0 -0.7996 3.3617 -1.9430 H 0 0 0 0 0 0 -2.8671 4.6854 -1.6773 H 0 0 0 0 0 0 -3.8983 4.4719 1.0382 H 0 0 0 0 0 0 -3.8866 6.0006 0.1858 H 0 0 0 0 0 0 -4.3700 6.0345 2.7340 H 0 0 0 0 0 0 -5.9014 5.3007 2.3862 H 0 0 0 0 0 0 -4.9073 8.0906 1.6723 H 0 0 0 0 0 0 -6.3093 7.6434 2.5979 H 0 0 0 0 0 0 -5.9614 7.6882 -0.4167 H 0 0 0 0 0 0 -7.2055 8.3900 0.5739 H 0 0 0 0 0 0 -8.3132 6.5975 -0.4395 H 0 0 0 0 0 0 -7.9380 5.9221 1.1214 H 0 0 0 0 0 0 0.1828 1.2434 -2.2662 H 0 0 0 0 0 0 1.3000 -0.8879 -2.8066 H 0 0 0 0 0 0 1.9417 -0.2639 -1.2958 H 0 0 0 0 0 0 1.3996 -2.4419 -0.1651 H 0 0 0 0 0 0 0.7485 -3.0640 -1.6698 H 0 0 0 0 0 0 1.3838 -4.7733 -0.2190 H 0 0 0 0 0 0 2.0768 -7.0513 0.4141 H 0 0 0 0 0 0 5.8895 -6.4646 -1.4824 H 0 0 0 0 0 0 5.2244 -4.1659 -2.1363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03275207 > 19.8418 > 0.000111718 > 1 > ZINC03275207-3282 $$$$ ZINC03275422 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.0450 3.0396 1.4097 C 0 0 0 0 0 0 -3.7461 2.5688 0.8466 C 0 0 0 0 0 0 -3.2968 1.3809 0.3455 C 0 0 0 0 0 0 -1.9507 1.6228 -0.0585 C 0 0 0 0 0 0 -1.6028 2.8663 0.2460 N 0 0 0 0 0 0 -2.7349 3.4749 0.8057 O 0 0 0 0 0 0 -0.9731 0.7463 -0.7089 C 0 0 0 0 0 0 0.1755 0.3492 0.0091 C 0 0 0 0 0 0 1.1201 -0.5180 -0.5740 C 0 0 0 0 0 0 0.9211 -0.9931 -1.8840 C 0 0 0 0 0 0 -0.2162 -0.5921 -2.6112 C 0 0 0 0 0 0 -1.1600 0.2798 -2.0332 C 0 0 0 0 0 0 -2.5276 0.7638 -2.9747 Cl 0 0 0 0 0 0 -4.0776 0.1318 0.2313 C 0 0 0 0 0 0 -5.3036 0.0829 0.3353 O 0 0 0 0 0 0 -3.3094 -0.9483 0.0009 O 0 0 0 0 0 0 -3.8865 -2.2330 -0.2398 C 0 0 0 0 0 0 -4.2739 -2.3808 -1.7180 C 0 0 0 0 0 0 -3.7140 -3.2334 -2.4052 O 0 0 0 0 0 0 -5.2318 -1.5564 -2.1684 N 0 0 0 0 0 0 -5.6396 -1.3155 -3.5015 C 0 0 0 0 0 0 -5.6318 -2.3061 -4.5101 C 0 0 0 0 0 0 -6.0606 -1.9874 -5.8118 C 0 0 0 0 0 0 -6.5036 -0.6848 -6.1071 C 0 0 0 0 0 0 -6.5211 0.3009 -5.1014 C 0 0 0 0 0 0 -6.0898 -0.0084 -3.7882 C 0 0 0 0 0 0 -6.0787 0.9000 -2.7490 O 0 0 0 0 0 0 -6.1587 2.2792 -3.0735 C 0 0 0 0 0 0 -4.9840 4.0841 1.7154 H 0 0 0 0 0 0 -5.8397 2.9493 0.6693 H 0 0 0 0 0 0 -5.3250 2.4473 2.2805 H 0 0 0 0 0 0 0.3249 0.7135 1.0154 H 0 0 0 0 0 0 1.9952 -0.8192 -0.0156 H 0 0 0 0 0 0 1.6413 -1.6614 -2.3341 H 0 0 0 0 0 0 -0.3683 -0.9524 -3.6184 H 0 0 0 0 0 0 -3.1413 -2.9895 0.0076 H 0 0 0 0 0 0 -4.7489 -2.4284 0.4002 H 0 0 0 0 0 0 -5.5580 -0.8615 -1.5068 H 0 0 0 0 0 0 -5.3017 -3.3126 -4.2991 H 0 0 0 0 0 0 -6.0497 -2.7448 -6.5822 H 0 0 0 0 0 0 -6.8336 -0.4416 -7.1067 H 0 0 0 0 0 0 -6.8744 1.2871 -5.3591 H 0 0 0 0 0 0 -7.1499 2.5439 -3.4430 H 0 0 0 0 0 0 -5.9718 2.8690 -2.1761 H 0 0 0 0 0 0 -5.4083 2.5602 -3.8141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03275422 > -14.4472 > 0.000138224 > 1 > ZINC03275422-3283 $$$$ ZINC03275730 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.2274 -2.3850 -2.6194 C 0 0 0 0 0 0 -3.8006 -2.1789 -1.2047 C 0 0 1 0 0 0 -4.8192 -1.7925 -1.2795 H 0 0 0 0 0 0 -3.9105 -3.5084 -0.4381 C 0 0 0 0 0 0 -4.3638 -4.4985 -1.0082 O 0 0 0 0 0 0 -3.5135 -3.4895 0.8475 N 0 0 0 0 0 0 -3.4874 -4.5324 1.8118 C 0 0 0 0 0 0 -3.5399 -5.9078 1.4850 C 0 0 0 0 0 0 -3.4860 -6.8843 2.4979 C 0 0 0 0 0 0 -3.3667 -6.5050 3.8556 C 0 0 0 0 0 0 -3.3185 -5.1332 4.1786 C 0 0 0 0 0 0 -3.3688 -4.1567 3.1658 C 0 0 0 0 0 0 -3.3304 -7.4335 4.9317 N 0 0 0 0 0 0 -2.9947 -8.7349 4.9154 C 0 0 0 0 0 0 -2.6197 -9.3513 3.9223 O 0 0 0 0 0 0 -3.0746 -9.4574 6.2531 C 0 0 0 0 0 0 -2.9570 -1.2847 -0.4734 O 0 0 0 0 0 0 -3.1530 0.0522 -0.5063 C 0 0 0 0 0 0 -4.0555 0.5818 -1.1578 O 0 0 0 0 0 0 -2.1666 0.8020 0.3506 C 0 0 0 0 0 0 -0.9790 0.1394 0.7597 C 0 0 0 0 0 0 -0.0168 0.7845 1.5590 C 0 0 0 0 0 0 -0.2214 2.1113 1.9681 C 0 0 0 0 0 0 -1.3876 2.7901 1.5742 C 0 0 0 0 0 0 -2.3597 2.1547 0.7715 C 0 0 0 0 0 0 -3.4503 2.8747 0.4518 N 0 0 0 0 0 0 0.9547 2.9033 2.9504 Cl 0 0 0 0 0 0 -3.8514 -3.0648 -3.2013 H 0 0 0 0 0 0 -3.1775 -1.4434 -3.1659 H 0 0 0 0 0 0 -2.2230 -2.8076 -2.5828 H 0 0 0 0 0 0 -3.2141 -2.5797 1.1623 H 0 0 0 0 0 0 -3.6156 -6.2448 0.4622 H 0 0 0 0 0 0 -3.5436 -7.9225 2.2063 H 0 0 0 0 0 0 -3.2336 -4.8152 5.2073 H 0 0 0 0 0 0 -3.3223 -3.1138 3.4433 H 0 0 0 0 0 0 -3.5421 -7.0558 5.8405 H 0 0 0 0 0 0 -4.0836 -9.4006 6.6612 H 0 0 0 0 0 0 -2.8182 -10.5103 6.1301 H 0 0 0 0 0 0 -2.3771 -9.0203 6.9674 H 0 0 0 0 0 0 -0.7755 -0.8770 0.4559 H 0 0 0 0 0 0 0.8819 0.2634 1.8566 H 0 0 0 0 0 0 -1.5278 3.8094 1.9030 H 0 0 0 0 0 0 -3.4647 3.8773 0.5738 H 0 0 0 0 0 0 -4.0774 2.5183 -0.2636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03275730 > 2_S_17_4_1_3 > 13.534 > 9.07378e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03275730-3284 $$$$ ZINC03275732 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.0874 -5.3140 -3.7086 C 0 0 0 0 0 0 2.2933 -4.6324 -2.3449 C 0 0 2 0 0 0 1.4507 -4.9136 -1.7094 H 0 0 0 0 0 0 2.3331 -3.0922 -2.4516 C 0 0 0 0 0 0 2.5255 -2.5568 -3.5422 O 0 0 0 0 0 0 2.1574 -2.4181 -1.3021 N 0 0 0 0 0 0 2.1488 -1.0178 -1.0727 C 0 0 0 0 0 0 1.8184 -0.0662 -2.0651 C 0 0 0 0 0 0 1.8063 1.3079 -1.7583 C 0 0 0 0 0 0 2.1118 1.7539 -0.4507 C 0 0 0 0 0 0 2.4428 0.8016 0.5357 C 0 0 0 0 0 0 2.4512 -0.5725 0.2301 C 0 0 0 0 0 0 2.1438 3.1245 -0.0745 N 0 0 0 0 0 0 1.5425 4.1762 -0.6566 C 0 0 0 0 0 0 0.8090 4.1115 -1.6389 O 0 0 0 0 0 0 1.7944 5.5288 -0.0045 C 0 0 0 0 0 0 3.5175 -5.1269 -1.7973 O 0 0 0 0 0 0 3.7760 -5.0871 -0.4671 C 0 0 0 0 0 0 2.9639 -4.6327 0.3466 O 0 0 0 0 0 0 5.1325 -5.6409 -0.1068 C 0 0 0 0 0 0 5.9802 -6.1027 -1.1493 C 0 0 0 0 0 0 7.2572 -6.6299 -0.8812 C 0 0 0 0 0 0 7.7193 -6.7079 0.4411 C 0 0 0 0 0 0 6.9019 -6.2572 1.4916 C 0 0 0 0 0 0 5.6189 -5.7261 1.2363 C 0 0 0 0 0 0 4.9105 -5.3192 2.3059 N 0 0 0 0 0 0 9.2839 -7.3536 0.7741 Cl 0 0 0 0 0 0 2.9179 -5.1058 -4.3846 H 0 0 0 0 0 0 2.0096 -6.3953 -3.5990 H 0 0 0 0 0 0 1.1743 -4.9615 -4.1898 H 0 0 0 0 0 0 2.1301 -3.0042 -0.4766 H 0 0 0 0 0 0 1.5658 -0.3670 -3.0711 H 0 0 0 0 0 0 1.5643 2.0031 -2.5484 H 0 0 0 0 0 0 2.6859 1.1144 1.5404 H 0 0 0 0 0 0 2.7019 -1.2818 1.0058 H 0 0 0 0 0 0 2.6508 3.3322 0.7700 H 0 0 0 0 0 0 2.8609 5.7519 0.0181 H 0 0 0 0 0 0 1.2952 6.3186 -0.5669 H 0 0 0 0 0 0 1.4069 5.5415 1.0140 H 0 0 0 0 0 0 5.6694 -6.0606 -2.1830 H 0 0 0 0 0 0 7.8841 -6.9741 -1.6911 H 0 0 0 0 0 0 7.2779 -6.3238 2.5019 H 0 0 0 0 0 0 3.9528 -5.0040 2.1942 H 0 0 0 0 0 0 5.2171 -5.4929 3.2526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03275732 > 2_R_17_4_1_3 > 10.4515 > 0.00010768 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03275732-3285 $$$$ ZINC03275928 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.3845 -4.0935 3.1202 C 0 0 0 0 0 0 3.6597 -3.8040 1.7946 C 0 0 1 0 0 0 2.6866 -4.2980 1.8391 H 0 0 0 0 0 0 3.4298 -2.2935 1.5605 C 0 0 0 0 0 0 4.0539 -1.4664 2.2233 O 0 0 0 0 0 0 2.5350 -1.9751 0.6091 N 0 0 0 0 0 0 2.1364 -0.6979 0.1385 C 0 0 0 0 0 0 2.2067 0.4792 0.9185 C 0 0 0 0 0 0 1.7697 1.7095 0.3911 C 0 0 0 0 0 0 1.2432 1.7816 -0.9204 C 0 0 0 0 0 0 1.1769 0.6049 -1.6953 C 0 0 0 0 0 0 1.6106 -0.6257 -1.1673 C 0 0 0 0 0 0 0.8049 2.9897 -1.5286 N 0 0 0 0 0 0 0.4298 4.1434 -0.9499 C 0 0 0 0 0 0 0.3776 4.3392 0.2608 O 0 0 0 0 0 0 0.0235 5.2605 -1.9015 C 0 0 0 0 0 0 4.4512 -4.3604 0.7414 O 0 0 0 0 0 0 3.9235 -4.6470 -0.4718 C 0 0 0 0 0 0 2.7294 -4.4858 -0.7327 O 0 0 0 0 0 0 4.9436 -5.1615 -1.4307 C 0 0 0 0 0 0 6.0658 -5.8612 -0.9230 C 0 0 0 0 0 0 7.0501 -6.3806 -1.7828 C 0 0 0 0 0 0 6.9267 -6.2050 -3.1743 C 0 0 0 0 0 0 5.8222 -5.5054 -3.6927 C 0 0 0 0 0 0 4.8328 -4.9804 -2.8371 C 0 0 0 0 0 0 3.5408 -4.0952 -3.5756 Cl 0 0 0 0 0 0 8.4164 -7.2511 -1.0766 S 0 0 0 0 0 0 9.6018 -7.6326 -2.3956 C 0 0 0 0 0 0 4.4863 -5.1657 3.2859 H 0 0 0 0 0 0 5.3848 -3.6583 3.1273 H 0 0 0 0 0 0 3.8373 -3.6764 3.9664 H 0 0 0 0 0 0 2.1888 -2.7684 0.0818 H 0 0 0 0 0 0 2.5894 0.4624 1.9283 H 0 0 0 0 0 0 1.8549 2.5876 1.0136 H 0 0 0 0 0 0 0.7853 0.6311 -2.7014 H 0 0 0 0 0 0 1.5441 -1.5139 -1.7799 H 0 0 0 0 0 0 0.7220 2.9654 -2.5315 H 0 0 0 0 0 0 -0.8484 4.9678 -2.4861 H 0 0 0 0 0 0 -0.2306 6.1608 -1.3411 H 0 0 0 0 0 0 0.8411 5.5037 -2.5799 H 0 0 0 0 0 0 6.1806 -6.0182 0.1402 H 0 0 0 0 0 0 7.6652 -6.5952 -3.8562 H 0 0 0 0 0 0 5.7335 -5.3627 -4.7598 H 0 0 0 0 0 0 10.4760 -8.1307 -1.9761 H 0 0 0 0 0 0 9.1551 -8.2964 -3.1359 H 0 0 0 0 0 0 9.9338 -6.7194 -2.8901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03275928 > 2_S_17_4_1_3 > -19.2748 > 8.92282e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03275928-3286 $$$$ ZINC03275931 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.0664 3.6166 3.0780 C 0 0 0 0 0 0 -4.4598 3.3098 1.6980 C 0 0 2 0 0 0 -5.0774 2.5374 1.2343 H 0 0 0 0 0 0 -3.0093 2.7870 1.7917 C 0 0 0 0 0 0 -2.3532 2.9784 2.8148 O 0 0 0 0 0 0 -2.5453 2.1414 0.7075 N 0 0 0 0 0 0 -1.2724 1.5576 0.4752 C 0 0 0 0 0 0 -0.3828 1.1747 1.5059 C 0 0 0 0 0 0 0.8567 0.5857 1.1923 C 0 0 0 0 0 0 1.2255 0.3533 -0.1490 C 0 0 0 0 0 0 0.3338 0.7355 -1.1792 C 0 0 0 0 0 0 -0.9055 1.3251 -0.8658 C 0 0 0 0 0 0 2.5020 -0.2289 -0.3814 N 0 0 0 0 0 0 2.9789 -0.8259 -1.4873 C 0 0 0 0 0 0 2.3473 -0.9916 -2.5269 O 0 0 0 0 0 0 4.4093 -1.3396 -1.3975 C 0 0 0 0 0 0 -4.5099 4.5136 0.9291 O 0 0 0 0 0 0 -4.4622 4.4997 -0.4246 C 0 0 0 0 0 0 -4.3751 3.4524 -1.0684 O 0 0 0 0 0 0 -4.5109 5.8733 -1.0168 C 0 0 0 0 0 0 -4.1715 6.9831 -0.2014 C 0 0 0 0 0 0 -4.1857 8.2953 -0.7071 C 0 0 0 0 0 0 -4.5443 8.5238 -2.0485 C 0 0 0 0 0 0 -4.8867 7.4362 -2.8708 C 0 0 0 0 0 0 -4.8752 6.1182 -2.3715 C 0 0 0 0 0 0 -5.3470 4.8677 -3.4713 Cl 0 0 0 0 0 0 -3.7472 9.6235 0.3733 S 0 0 0 0 0 0 -3.7305 11.1653 -0.5823 C 0 0 0 0 0 0 -5.0375 2.7384 3.7240 H 0 0 0 0 0 0 -4.5204 4.4154 3.5817 H 0 0 0 0 0 0 -6.1063 3.9295 2.9881 H 0 0 0 0 0 0 -3.1696 2.1682 -0.0904 H 0 0 0 0 0 0 -0.6317 1.3177 2.5467 H 0 0 0 0 0 0 1.5168 0.3071 2.0004 H 0 0 0 0 0 0 0.5798 0.5938 -2.2208 H 0 0 0 0 0 0 -1.5678 1.6049 -1.6727 H 0 0 0 0 0 0 3.1259 -0.2301 0.4088 H 0 0 0 0 0 0 4.4937 -2.1060 -0.6272 H 0 0 0 0 0 0 4.7138 -1.7794 -2.3479 H 0 0 0 0 0 0 5.0961 -0.5257 -1.1657 H 0 0 0 0 0 0 -3.8813 6.8445 0.8305 H 0 0 0 0 0 0 -4.5660 9.5193 -2.4621 H 0 0 0 0 0 0 -5.1674 7.6126 -3.8989 H 0 0 0 0 0 0 -3.0208 11.0988 -1.4072 H 0 0 0 0 0 0 -4.7214 11.3824 -0.9813 H 0 0 0 0 0 0 -3.4323 11.9955 0.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03275931 > 2_R_17_4_1_3 > -19.5149 > 0.000100459 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03275931-3287 $$$$ ZINC03276664 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -13.3990 9.1939 3.1258 C 0 0 0 0 0 0 -13.0129 10.4359 2.3174 C 0 0 0 0 0 0 -11.7587 10.2166 1.6963 O 0 0 0 0 0 0 -11.2205 11.1883 0.9325 C 0 0 0 0 0 0 -11.7715 12.2720 0.7347 O 0 0 0 0 0 0 -9.9856 10.7833 0.4052 N 0 0 0 0 0 0 -9.2751 11.6593 -0.5396 C 0 0 0 0 0 0 -7.7576 11.6991 -0.2891 C 0 0 0 0 0 0 -7.1745 10.3170 -0.0911 C 0 0 0 0 0 0 -7.9491 9.2996 0.3242 C 0 0 0 0 0 0 -9.4264 9.4383 0.6522 C 0 0 0 0 0 0 -5.8242 10.2181 -0.3839 N 0 0 0 0 0 0 -5.1063 9.0316 -0.2803 N 0 0 0 0 0 0 -3.8039 8.9856 -0.5822 C 0 0 0 0 0 0 -3.1903 9.9830 -0.9606 O 0 0 0 0 0 0 -3.0832 7.6443 -0.4444 C 0 0 0 0 0 0 -4.1338 6.2632 0.1302 S 0 0 0 0 0 0 -2.9358 4.9734 0.1396 C 0 0 0 0 0 0 -1.6539 5.1378 -0.2072 N 0 0 0 0 0 0 -0.9755 3.9294 -0.0916 C 0 0 0 0 0 0 0.3893 3.7006 -0.3676 C 0 0 0 0 0 0 0.9640 2.4237 -0.2111 C 0 0 0 0 0 0 0.1737 1.3447 0.2286 C 0 0 0 0 0 0 -1.1911 1.5414 0.5121 C 0 0 0 0 0 0 -1.7546 2.8211 0.3522 C 0 0 0 0 0 0 -3.4121 3.3437 0.6309 S 0 0 0 0 0 0 -13.4753 8.3166 2.4832 H 0 0 0 0 0 0 -12.6582 8.9832 3.8974 H 0 0 0 0 0 0 -14.3623 9.3349 3.6160 H 0 0 0 0 0 0 -12.9548 11.3079 2.9706 H 0 0 0 0 0 0 -13.7698 10.6431 1.5594 H 0 0 0 0 0 0 -9.4680 11.2827 -1.5448 H 0 0 0 0 0 0 -9.6601 12.6804 -0.5216 H 0 0 0 0 0 0 -7.5615 12.2751 0.6163 H 0 0 0 0 0 0 -7.2558 12.2173 -1.1076 H 0 0 0 0 0 0 -7.5380 8.3113 0.4633 H 0 0 0 0 0 0 -9.9869 8.7093 0.0661 H 0 0 0 0 0 0 -9.5368 9.1643 1.7025 H 0 0 0 0 0 0 -5.2851 11.0190 -0.6987 H 0 0 0 0 0 0 -5.6103 8.2131 0.0299 H 0 0 0 0 0 0 -2.2525 7.7759 0.2495 H 0 0 0 0 0 0 -2.6541 7.3893 -1.4138 H 0 0 0 0 0 0 0.9949 4.5279 -0.7046 H 0 0 0 0 0 0 2.0124 2.2728 -0.4289 H 0 0 0 0 0 0 0.6175 0.3648 0.3481 H 0 0 0 0 0 0 -1.8062 0.7200 0.8500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03276664 > -17.7082 > 8.88004e-05 > 1 > ZINC03276664-3288 $$$$ ZINC03278711 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.5625 3.6975 4.7916 C 0 0 0 0 0 0 -1.9585 3.1256 3.5214 C 0 0 0 0 0 0 -2.6302 2.0850 2.8482 C 0 0 0 0 0 0 -2.1015 1.5473 1.6610 C 0 0 0 0 0 0 -0.8847 2.0331 1.1409 C 0 0 0 0 0 0 -0.2210 3.0867 1.8018 C 0 0 0 0 0 0 -0.7478 3.6332 2.9920 C 0 0 0 0 0 0 -0.0062 4.7632 3.6842 C 0 0 0 0 0 0 -0.3390 1.4861 0.0418 N 0 0 0 0 0 0 0.0408 -0.1776 -0.2140 S 0 0 0 0 0 0 -1.2421 -0.8943 -0.2251 O 0 0 0 0 0 0 0.9441 -0.1831 -1.3729 O 0 0 0 0 0 0 0.9594 -0.6053 1.2656 C 0 0 0 0 0 0 2.3548 -0.7778 1.2147 C 0 0 0 0 0 0 3.0629 -1.0463 2.4039 C 0 0 0 0 0 0 2.3888 -1.1132 3.6428 C 0 0 0 0 0 0 0.9822 -0.9248 3.6905 C 0 0 0 0 0 0 0.2755 -0.7060 2.4890 C 0 0 0 0 0 0 0.2102 -0.9455 4.9739 C 0 0 0 0 0 0 0.2636 -1.8964 5.7491 O 0 0 0 0 0 0 -0.5390 0.1444 5.1859 N 0 0 0 0 0 0 -1.5513 0.2720 6.2232 C 0 0 0 0 0 0 -2.7776 -0.5254 5.9166 C 0 0 0 0 0 0 -3.0549 -1.8639 5.8855 C 0 0 0 0 0 0 -4.4138 -1.9841 5.4831 C 0 0 0 0 0 0 -4.8645 -0.7087 5.2940 C 0 0 0 0 0 0 -3.8772 0.1924 5.5511 O 0 0 0 0 0 0 3.3344 -1.3703 5.0675 Cl 0 0 0 0 0 0 -2.9197 4.7124 4.6154 H 0 0 0 0 0 0 -3.4082 3.0993 5.1333 H 0 0 0 0 0 0 -1.8281 3.7247 5.5964 H 0 0 0 0 0 0 -3.5605 1.6924 3.2344 H 0 0 0 0 0 0 -2.6338 0.7518 1.1578 H 0 0 0 0 0 0 0.7085 3.4700 1.4061 H 0 0 0 0 0 0 -0.6607 5.6247 3.8195 H 0 0 0 0 0 0 0.3517 4.4429 4.6629 H 0 0 0 0 0 0 0.8562 5.0913 3.1033 H 0 0 0 0 0 0 0.2817 2.0822 -0.4804 H 0 0 0 0 0 0 2.8729 -0.7007 0.2696 H 0 0 0 0 0 0 4.1345 -1.1810 2.3721 H 0 0 0 0 0 0 -0.7985 -0.5933 2.5008 H 0 0 0 0 0 0 -0.5172 0.8709 4.4863 H 0 0 0 0 0 0 -1.1357 -0.0485 7.1802 H 0 0 0 0 0 0 -1.8069 1.3245 6.3381 H 0 0 0 0 0 0 -2.3567 -2.6562 6.1189 H 0 0 0 0 0 0 -4.9870 -2.8897 5.3455 H 0 0 0 0 0 0 -5.8113 -0.2854 4.9900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03278711 > -32.5434 > 6.70143e-05 > 1 > ZINC03278711-3289 $$$$ ZINC03278804 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.7734 -11.9419 2.6287 C 0 0 0 0 0 0 7.6874 -11.0280 2.6686 O 0 0 0 0 0 0 7.4792 -10.2175 1.5746 C 0 0 0 0 0 0 6.3986 -9.3179 1.6432 C 0 0 0 0 0 0 6.1112 -8.4511 0.5712 C 0 0 0 0 0 0 6.9024 -8.4646 -0.5991 C 0 0 0 0 0 0 7.9862 -9.3676 -0.6690 C 0 0 0 0 0 0 8.2750 -10.2351 0.4034 C 0 0 0 0 0 0 6.6044 -7.5653 -1.7254 C 0 0 0 0 0 0 7.1312 -7.5901 -2.9976 C 0 0 0 0 0 0 6.5007 -6.3297 -4.0239 S 0 0 0 0 0 0 5.5184 -5.7929 -2.6690 C 0 0 0 0 0 0 5.6789 -6.5221 -1.5664 N 0 0 0 0 0 0 4.6148 -4.7147 -2.6287 N 0 0 0 0 0 0 4.3049 -3.8449 -3.6016 C 0 0 0 0 0 0 4.7820 -3.8732 -4.7334 O 0 0 0 0 0 0 3.2793 -2.7640 -3.2503 C 0 0 0 0 0 0 3.0184 -2.7713 -1.8488 O 0 0 0 0 0 0 2.1250 -1.9083 -1.3381 C 0 0 0 0 0 0 1.4949 -1.1015 -2.0218 O 0 0 0 0 0 0 1.9724 -2.0359 0.1404 C 0 0 0 0 0 0 1.0317 -1.2193 0.8097 C 0 0 0 0 0 0 0.8599 -1.3135 2.2050 C 0 0 0 0 0 0 1.6306 -2.2280 2.9480 C 0 0 0 0 0 0 2.5707 -3.0448 2.2948 C 0 0 0 0 0 0 2.7428 -2.9510 0.8996 C 0 0 0 0 0 0 1.4749 -2.3298 4.2980 O 0 0 0 0 0 0 8.8045 -12.5041 3.5619 H 0 0 0 0 0 0 8.6605 -12.6598 1.8153 H 0 0 0 0 0 0 9.7273 -11.4232 2.5246 H 0 0 0 0 0 0 5.7827 -9.2937 2.5303 H 0 0 0 0 0 0 5.2736 -7.7745 0.6547 H 0 0 0 0 0 0 8.6135 -9.4004 -1.5462 H 0 0 0 0 0 0 9.1149 -10.9048 0.3022 H 0 0 0 0 0 0 7.8542 -8.2798 -3.4021 H 0 0 0 0 0 0 4.1465 -4.5676 -1.7493 H 0 0 0 0 0 0 2.3641 -2.9539 -3.8141 H 0 0 0 0 0 0 3.6679 -1.7924 -3.5612 H 0 0 0 0 0 0 0.4334 -0.5128 0.2511 H 0 0 0 0 0 0 0.1342 -0.6787 2.6918 H 0 0 0 0 0 0 3.1627 -3.7449 2.8668 H 0 0 0 0 0 0 3.4754 -3.5899 0.4299 H 0 0 0 0 0 0 0.8255 -1.7424 4.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03278804 > -26.3941 > 9.05749e-05 > 1 > ZINC03278804-3290 $$$$ ZINC03279148 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.0411 0.5784 0.9148 C 0 0 0 0 0 0 -7.6986 1.8998 0.5199 O 0 0 0 0 0 0 -8.7089 2.7776 0.1751 C 0 0 0 0 0 0 -10.0826 2.4362 0.2812 C 0 0 0 0 0 0 -11.0901 3.3357 -0.1113 C 0 0 0 0 0 0 -10.7381 4.5995 -0.6193 C 0 0 0 0 0 0 -9.3819 4.9560 -0.7253 C 0 0 0 0 0 0 -8.3584 4.0623 -0.3259 C 0 0 0 0 0 0 -6.9320 4.4908 -0.4450 C 0 0 0 0 0 0 -6.0076 4.0725 0.2549 O 0 0 0 0 0 0 -6.7339 5.3801 -1.4431 O 0 0 0 0 0 0 -5.4224 5.8511 -1.7659 C 0 0 0 0 0 0 -4.6535 4.8323 -2.6229 C 0 0 0 0 0 0 -4.3658 5.1403 -3.7773 O 0 0 0 0 0 0 -4.3474 3.6661 -2.0324 N 0 0 0 0 0 0 -3.6956 2.5985 -2.5202 C 0 0 0 0 0 0 -3.1796 2.5179 -3.6340 O 0 0 0 0 0 0 -3.6319 1.3997 -1.5646 C 0 0 1 0 0 0 -4.3108 0.6361 -1.9474 H 0 0 0 0 0 0 -2.2111 0.8141 -1.4413 C 0 0 0 0 0 0 -2.2362 -0.3286 -0.5884 O 0 0 0 0 0 0 -2.9505 -0.1610 0.5760 C 0 0 0 0 0 0 -2.7762 -1.0850 1.6242 C 0 0 0 0 0 0 -3.4837 -0.9298 2.8327 C 0 0 0 0 0 0 -4.3707 0.1522 2.9965 C 0 0 0 0 0 0 -4.5572 1.0737 1.9481 C 0 0 0 0 0 0 -3.8625 0.9145 0.7345 C 0 0 0 0 0 0 -4.0803 1.8204 -0.2744 O 0 0 0 0 0 0 -12.7807 2.8389 0.0476 S 0 0 0 0 0 0 -13.8329 4.1362 -0.6599 C 0 0 0 0 0 0 -7.1302 0.0064 1.0895 H 0 0 0 0 0 0 -8.6134 0.5765 1.8433 H 0 0 0 0 0 0 -8.6060 0.0614 0.1379 H 0 0 0 0 0 0 -10.3985 1.4770 0.6606 H 0 0 0 0 0 0 -11.4907 5.3081 -0.9273 H 0 0 0 0 0 0 -9.1362 5.9357 -1.1095 H 0 0 0 0 0 0 -4.8478 6.1021 -0.8724 H 0 0 0 0 0 0 -5.5255 6.7766 -2.3331 H 0 0 0 0 0 0 -4.6721 3.5337 -1.0781 H 0 0 0 0 0 0 -1.5164 1.5549 -1.0422 H 0 0 0 0 0 0 -1.8303 0.5084 -2.4165 H 0 0 0 0 0 0 -2.0901 -1.9100 1.5010 H 0 0 0 0 0 0 -3.3412 -1.6391 3.6353 H 0 0 0 0 0 0 -4.9109 0.2748 3.9241 H 0 0 0 0 0 0 -5.2452 1.8992 2.0658 H 0 0 0 0 0 0 -14.8797 3.8375 -0.6027 H 0 0 0 0 0 0 -13.7151 5.0703 -0.1105 H 0 0 0 0 0 0 -13.5829 4.3052 -1.7075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03279148 > 18_R_28_16_20_19 > -11.138 > 8.32865e-05 > 1 > 18_R_28_16_20_19 > 18_R_28_16_20_19 > ZINC03279148-3291 $$$$ ZINC03279755 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9038 1.5780 -0.4023 C 0 0 0 0 0 0 -1.5801 2.3089 -0.3202 C 0 0 0 0 0 0 -0.3708 1.5924 -0.4100 C 0 0 0 0 0 0 0.8583 2.2710 -0.3232 C 0 0 0 0 0 0 0.8869 3.6715 -0.1416 C 0 0 0 0 0 0 -0.3290 4.3982 -0.0600 C 0 0 0 0 0 0 -1.5558 3.7072 -0.1467 C 0 0 0 0 0 0 -0.3394 5.9083 0.1097 C 0 0 0 0 0 0 2.1447 4.3302 -0.0460 N 0 0 0 0 0 0 2.8248 4.6520 -1.1780 C 0 0 0 0 0 0 2.4575 4.3291 -2.3106 O 0 0 0 0 0 0 4.0309 5.4167 -0.9046 C 0 0 0 0 0 0 4.8882 5.8088 -1.8723 C 0 0 0 0 0 0 6.1195 6.6145 -1.7420 C 0 0 0 0 0 0 6.2365 7.6395 -0.7751 C 0 0 0 0 0 0 7.4243 8.3818 -0.6519 C 0 0 0 0 0 0 8.5119 8.1041 -1.4963 C 0 0 0 0 0 0 8.4084 7.0871 -2.4627 C 0 0 0 0 0 0 7.2153 6.3311 -2.5965 C 0 0 0 0 0 0 7.0482 5.3143 -3.5175 O 0 0 0 0 0 0 8.0422 4.9618 -4.3754 C 0 0 0 0 0 0 8.3864 5.9881 -5.1929 F 0 0 0 0 0 0 9.1438 4.5260 -3.7146 F 0 0 0 0 0 0 4.1474 5.6427 0.8257 S 0 0 0 0 0 0 2.6895 4.7288 1.1939 C 0 0 0 0 0 0 2.2220 4.4497 2.4501 C 0 0 0 0 0 0 1.0755 3.6301 2.7055 C 0 0 0 0 0 0 0.1999 2.9467 3.0380 N 0 0 0 0 0 0 2.8710 4.9724 3.6635 C 0 0 0 0 0 0 3.5831 5.9672 3.7381 O 0 0 0 0 0 0 2.6319 4.2976 4.7886 N 0 0 0 0 0 0 -3.2450 1.3092 0.5977 H 0 0 0 0 0 0 -3.6649 2.2032 -0.8697 H 0 0 0 0 0 0 -2.8106 0.6652 -0.9912 H 0 0 0 0 0 0 -0.3809 0.5204 -0.5431 H 0 0 0 0 0 0 1.7791 1.7108 -0.3973 H 0 0 0 0 0 0 -2.4876 4.2501 -0.0794 H 0 0 0 0 0 0 0.2361 6.3867 -0.6833 H 0 0 0 0 0 0 -1.3541 6.3051 0.0661 H 0 0 0 0 0 0 0.0883 6.1925 1.0710 H 0 0 0 0 0 0 4.6357 5.5484 -2.8920 H 0 0 0 0 0 0 5.4079 7.8845 -0.1291 H 0 0 0 0 0 0 7.4983 9.1654 0.0888 H 0 0 0 0 0 0 9.4268 8.6715 -1.4057 H 0 0 0 0 0 0 9.2656 6.9036 -3.0921 H 0 0 0 0 0 0 7.6875 4.1447 -5.0019 H 0 0 0 0 0 0 2.0314 3.4852 4.8206 H 0 0 0 0 0 0 3.0635 4.6487 5.6301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 3 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03279755 > 33.5933 > 0.000130923 > 1 > ZINC03279755-3292 $$$$ ZINC03279937 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.3580 -5.2647 -0.6585 C 0 0 0 0 0 0 4.1985 -6.2694 -0.4494 C 0 0 1 0 0 0 3.7521 -6.0478 0.5212 H 0 0 0 0 0 0 3.1098 -6.0861 -1.5197 C 0 0 0 0 0 0 2.7618 -6.9579 -2.3149 O 0 0 0 0 0 0 2.5907 -4.8549 -1.4571 O 0 0 0 0 0 0 1.5652 -4.4844 -2.3776 C 0 0 0 0 0 0 1.1391 -3.0313 -2.1443 C 0 0 0 0 0 0 0.2505 -2.5511 -2.8434 O 0 0 0 0 0 0 1.7762 -2.3712 -1.1598 N 0 0 0 0 0 0 1.6194 -1.0372 -0.6955 C 0 0 0 0 0 0 0.9179 -0.0313 -1.4007 C 0 0 0 0 0 0 0.8229 1.2705 -0.8730 C 0 0 0 0 0 0 1.4233 1.6030 0.3569 C 0 0 0 0 0 0 2.1322 0.5960 1.0568 C 0 0 0 0 0 0 2.2295 -0.7072 0.5322 C 0 0 0 0 0 0 1.2736 2.9042 0.7878 O 0 0 0 0 0 0 1.8185 3.3248 1.9611 C 0 0 0 0 0 0 1.3160 2.6415 3.0198 F 0 0 0 0 0 0 3.1700 3.2081 1.9552 F 0 0 0 0 0 0 4.6425 -7.6763 -0.4270 N 0 0 0 0 0 0 5.5378 -8.2617 -1.2680 C 0 0 0 0 0 0 6.2218 -7.7433 -2.1498 O 0 0 0 0 0 0 5.5518 -9.7062 -0.9301 C 0 0 0 0 0 0 6.3078 -10.7594 -1.4710 C 0 0 0 0 0 0 6.0876 -12.0496 -0.9299 C 0 0 0 0 0 0 5.1408 -12.2509 0.1105 C 0 0 0 0 0 0 4.3941 -11.1662 0.6318 C 0 0 0 0 0 0 4.6388 -9.9009 0.0731 C 0 0 0 0 0 0 4.0374 -8.5816 0.3814 C 0 0 0 0 0 0 3.1597 -8.3798 1.2206 O 0 0 0 0 0 0 6.1841 -5.4641 0.0244 H 0 0 0 0 0 0 5.7502 -5.2869 -1.6763 H 0 0 0 0 0 0 5.0273 -4.2429 -0.4703 H 0 0 0 0 0 0 0.6932 -5.1304 -2.2594 H 0 0 0 0 0 0 1.9177 -4.5849 -3.4059 H 0 0 0 0 0 0 2.4417 -2.9459 -0.6651 H 0 0 0 0 0 0 0.4471 -0.2262 -2.3522 H 0 0 0 0 0 0 0.2819 2.0269 -1.4221 H 0 0 0 0 0 0 2.6118 0.7999 2.0020 H 0 0 0 0 0 0 2.7766 -1.4520 1.0912 H 0 0 0 0 0 0 1.5769 4.3775 2.1007 H 0 0 0 0 0 0 7.0211 -10.5861 -2.2649 H 0 0 0 0 0 0 6.6451 -12.8918 -1.3148 H 0 0 0 0 0 0 4.9871 -13.2444 0.5074 H 0 0 0 0 0 0 3.6673 -11.2993 1.4211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 42 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03279937 > 2_S_21_4_1_3 > -5.54239 > 0.000120475 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03279937-3293 $$$$ ZINC03280742 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8882 5.9964 1.8781 C 0 0 0 0 0 0 1.8307 5.4480 0.9423 C 0 0 0 0 0 0 1.1081 6.3207 0.1053 C 0 0 0 0 0 0 0.1209 5.8117 -0.7613 C 0 0 0 0 0 0 -0.1451 4.4275 -0.7900 C 0 0 0 0 0 0 0.5809 3.5412 0.0418 C 0 0 0 0 0 0 1.5619 4.0647 0.9108 C 0 0 0 0 0 0 0.3655 2.1374 0.0864 N 0 0 0 0 0 0 -0.3071 1.3283 -0.7541 C 0 0 0 0 0 0 -0.8629 1.7112 -1.7823 O 0 0 0 0 0 0 -0.3488 -0.1723 -0.4014 C 0 0 1 0 0 0 0.1431 -0.6689 -1.2383 H 0 0 0 0 0 0 0.4056 -0.5102 0.8913 C 0 0 0 0 0 0 -0.1302 -0.1757 2.1577 C 0 0 0 0 0 0 0.5743 -0.4921 3.3348 C 0 0 0 0 0 0 1.8155 -1.1511 3.2568 C 0 0 0 0 0 0 2.3503 -1.4964 2.0013 C 0 0 0 0 0 0 1.6476 -1.1786 0.8232 C 0 0 0 0 0 0 -2.0501 -0.8188 -0.2988 S 0 0 0 0 0 0 -1.6799 -2.5380 -0.2824 C 0 0 0 0 0 0 -0.7298 -3.1219 -1.0256 N 0 0 0 0 0 0 -0.6500 -4.4887 -0.7988 N 0 0 0 0 0 0 -1.5532 -4.8937 0.0937 C 0 0 0 0 0 0 -2.5887 -3.6369 0.7470 S 0 0 0 0 0 0 -1.6810 -6.2106 0.4873 N 0 0 0 0 0 0 -0.6622 6.7499 -1.6566 C 0 0 0 0 0 0 2.4453 6.2416 2.8436 H 0 0 0 0 0 0 3.6832 5.2676 2.0386 H 0 0 0 0 0 0 3.3402 6.9001 1.4680 H 0 0 0 0 0 0 1.3083 7.3825 0.1299 H 0 0 0 0 0 0 -0.9175 4.0678 -1.4527 H 0 0 0 0 0 0 2.1190 3.4036 1.5588 H 0 0 0 0 0 0 0.8028 1.6475 0.8538 H 0 0 0 0 0 0 -1.0859 0.3259 2.2303 H 0 0 0 0 0 0 0.1597 -0.2338 4.2990 H 0 0 0 0 0 0 2.3545 -1.3989 4.1602 H 0 0 0 0 0 0 3.2984 -2.0118 1.9412 H 0 0 0 0 0 0 2.0652 -1.4600 -0.1339 H 0 0 0 0 0 0 -2.5094 -6.5117 0.9764 H 0 0 0 0 0 0 -1.1924 -6.9123 -0.0483 H 0 0 0 0 0 0 -1.5827 7.0603 -1.1621 H 0 0 0 0 0 0 -0.0808 7.6410 -1.8945 H 0 0 0 0 0 0 -0.9247 6.2601 -2.5950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03280742 > 11_R_19_9_13_12 > 0.567448 > 7.72668e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03280742-3294 $$$$ ZINC03280744 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7582 2.5729 -6.8058 C 0 0 0 0 0 0 3.1788 3.4780 -5.6661 C 0 0 0 0 0 0 3.5389 4.8153 -5.9232 C 0 0 0 0 0 0 3.9305 5.6573 -4.8637 C 0 0 0 0 0 0 3.9633 5.1603 -3.5447 C 0 0 0 0 0 0 3.6152 3.8143 -3.2775 C 0 0 0 0 0 0 3.2175 2.9835 -4.3467 C 0 0 0 0 0 0 3.6091 3.2380 -1.9787 N 0 0 0 0 0 0 4.1423 3.6789 -0.8233 C 0 0 0 0 0 0 4.7862 4.7212 -0.7149 O 0 0 0 0 0 0 3.9446 2.7942 0.4240 C 0 0 2 0 0 0 4.9534 2.5183 0.7325 H 0 0 0 0 0 0 3.1444 1.5167 0.1378 C 0 0 0 0 0 0 1.7464 1.5639 -0.0772 C 0 0 0 0 0 0 1.0261 0.3830 -0.3391 C 0 0 0 0 0 0 1.6948 -0.8548 -0.3812 C 0 0 0 0 0 0 3.0835 -0.9113 -0.1580 C 0 0 0 0 0 0 3.8054 0.2693 0.1019 C 0 0 0 0 0 0 3.1727 3.6978 1.8064 S 0 0 0 0 0 0 3.4752 2.5314 3.0874 C 0 0 0 0 0 0 4.6070 1.8277 3.2280 N 0 0 0 0 0 0 4.5629 0.9726 4.3201 N 0 0 0 0 0 0 3.4076 1.0720 4.9774 C 0 0 0 0 0 0 2.2581 2.2223 4.3187 S 0 0 0 0 0 0 3.1193 0.3289 6.1045 N 0 0 0 0 0 0 4.3090 7.0983 -5.1375 C 0 0 0 0 0 0 3.6267 2.0562 -7.2150 H 0 0 0 0 0 0 2.0408 1.8253 -6.4664 H 0 0 0 0 0 0 2.2910 3.1466 -7.6067 H 0 0 0 0 0 0 3.5128 5.1973 -6.9339 H 0 0 0 0 0 0 4.2526 5.8323 -2.7511 H 0 0 0 0 0 0 2.9430 1.9554 -4.1598 H 0 0 0 0 0 0 3.1569 2.3386 -1.8965 H 0 0 0 0 0 0 1.2209 2.5088 -0.0417 H 0 0 0 0 0 0 -0.0414 0.4259 -0.5026 H 0 0 0 0 0 0 1.1417 -1.7623 -0.5770 H 0 0 0 0 0 0 3.5959 -1.8628 -0.1799 H 0 0 0 0 0 0 4.8700 0.2094 0.2826 H 0 0 0 0 0 0 2.3486 0.5933 6.6981 H 0 0 0 0 0 0 3.8754 -0.1750 6.5432 H 0 0 0 0 0 0 5.0781 7.4353 -4.4417 H 0 0 0 0 0 0 4.6973 7.2161 -6.1495 H 0 0 0 0 0 0 3.4376 7.7436 -5.0249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03280744 > 11_S_19_9_13_12 > 0.567653 > 0.000143154 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03280744-3295 $$$$ ZINC03281260 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.3235 2.6904 -1.4542 C 0 0 0 0 0 0 9.6146 2.3636 -1.9149 C 0 0 0 0 0 0 10.7442 2.8223 -1.2101 C 0 0 0 0 0 0 10.5951 3.6030 -0.0490 C 0 0 0 0 0 0 9.3038 3.9277 0.4122 C 0 0 0 0 0 0 8.1622 3.4893 -0.3011 C 0 0 0 0 0 0 6.8422 3.7440 0.1606 N 0 0 0 0 0 0 6.2693 4.9333 0.5022 C 0 0 0 0 0 0 6.9973 6.4295 0.2883 S 0 0 0 0 0 0 5.0309 4.6578 1.0044 N 0 0 0 0 0 0 4.0423 5.4570 1.4646 C 0 0 0 0 0 0 4.0514 6.6851 1.5082 O 0 0 0 0 0 0 2.7928 4.7113 1.9698 C 0 0 0 0 0 0 2.5470 4.9426 3.4794 C 0 0 0 0 0 0 1.0665 5.3043 3.6273 C 0 0 0 0 0 0 0.7139 5.9814 2.3075 C 0 0 0 0 0 0 1.5044 5.1906 1.2635 C 0 0 0 0 0 0 12.3908 2.4012 -1.7797 S 0 0 0 0 0 0 12.3173 1.6680 -3.0523 O 0 0 0 0 0 0 13.2683 3.5704 -1.6273 O 0 0 0 0 0 0 12.9812 1.2736 -0.6249 N 0 0 0 0 0 0 12.3592 0.0744 -0.3275 C 0 0 0 0 0 0 11.0543 -0.1906 -0.4293 N 0 0 0 0 0 0 10.7415 -1.4944 -0.0384 C 0 0 0 0 0 0 11.8312 -2.2108 0.3866 C 0 0 0 0 0 0 13.2969 -1.2723 0.3031 S 0 0 0 0 0 0 7.4638 2.3315 -2.0007 H 0 0 0 0 0 0 9.7490 1.7568 -2.7985 H 0 0 0 0 0 0 11.4731 3.9452 0.4790 H 0 0 0 0 0 0 9.1970 4.5213 1.3091 H 0 0 0 0 0 0 6.2429 2.9368 0.1341 H 0 0 0 0 0 0 4.7924 3.6865 1.0725 H 0 0 0 0 0 0 2.9051 3.6422 1.7854 H 0 0 0 0 0 0 3.1534 5.7690 3.8573 H 0 0 0 0 0 0 2.8041 4.0662 4.0749 H 0 0 0 0 0 0 0.8751 5.9437 4.4902 H 0 0 0 0 0 0 0.4711 4.3979 3.7473 H 0 0 0 0 0 0 -0.3585 5.9905 2.1088 H 0 0 0 0 0 0 1.0583 7.0174 2.3218 H 0 0 0 0 0 0 0.9222 4.3268 0.9407 H 0 0 0 0 0 0 1.6951 5.7939 0.3735 H 0 0 0 0 0 0 13.9807 1.2927 -0.5216 H 0 0 0 0 0 0 9.7149 -1.8278 -0.0925 H 0 0 0 0 0 0 11.8614 -3.2303 0.7402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03281260 > 0.489021 > 8.19081e-05 > 1 > ZINC03281260-3296 $$$$ ZINC03282934 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.8147 -0.0634 -0.2601 C 0 0 0 0 0 0 -0.4464 0.4892 -0.6625 C 0 0 0 0 0 0 -0.0954 1.5192 0.2497 O 0 0 0 0 0 0 1.1432 2.1098 0.1228 C 0 0 0 0 0 0 2.0456 1.8502 -0.9345 C 0 0 0 0 0 0 3.2996 2.4895 -0.9692 C 0 0 0 0 0 0 3.7061 3.3864 0.0456 C 0 0 0 0 0 0 2.7723 3.6781 1.0770 C 0 0 0 0 0 0 1.5178 3.0374 1.1128 C 0 0 0 0 0 0 3.0546 4.5938 2.0524 O 0 0 0 0 0 0 5.0714 3.9762 0.0078 C 0 0 0 0 0 0 6.2688 3.2512 -0.2271 C 0 0 0 0 0 0 7.4428 4.0221 -0.2662 C 0 0 0 0 0 0 7.4471 5.3554 -0.0935 N 0 0 0 0 0 0 6.2798 5.9048 0.1466 C 0 0 0 0 0 0 5.1054 5.3156 0.2128 N 0 0 0 0 0 0 6.2818 7.2423 0.3507 N 0 0 0 0 0 0 6.3444 1.7957 -0.3965 C 0 0 0 0 0 0 7.0829 1.0734 -1.3045 C 0 0 0 0 0 0 6.8368 -0.6467 -1.1488 S 0 0 0 0 0 0 5.7227 -0.3388 0.1790 C 0 0 0 0 0 0 5.6124 0.9636 0.4546 N 0 0 0 0 0 0 4.9898 -1.4085 0.8567 C 0 0 0 0 0 0 3.8442 -1.0916 1.6217 C 0 0 0 0 0 0 3.1156 -2.1055 2.2735 C 0 0 0 0 0 0 3.5281 -3.4472 2.1678 C 0 0 0 0 0 0 4.6692 -3.7730 1.4103 C 0 0 0 0 0 0 5.3972 -2.7587 0.7568 C 0 0 0 0 0 0 -2.5737 0.7187 -0.2866 H 0 0 0 0 0 0 -2.1286 -0.8601 -0.9343 H 0 0 0 0 0 0 -1.7879 -0.4697 0.7512 H 0 0 0 0 0 0 -0.4940 0.8819 -1.6793 H 0 0 0 0 0 0 0.2943 -0.3119 -0.6377 H 0 0 0 0 0 0 1.8054 1.1581 -1.7268 H 0 0 0 0 0 0 3.9795 2.2623 -1.7762 H 0 0 0 0 0 0 0.8293 3.2623 1.9141 H 0 0 0 0 0 0 3.7814 5.1452 1.7724 H 0 0 0 0 0 0 8.4042 3.5607 -0.4380 H 0 0 0 0 0 0 5.3979 7.7181 0.2832 H 0 0 0 0 0 0 7.1188 7.7374 0.0919 H 0 0 0 0 0 0 7.7474 1.4384 -2.0736 H 0 0 0 0 0 0 3.5179 -0.0640 1.7072 H 0 0 0 0 0 0 2.2412 -1.8503 2.8548 H 0 0 0 0 0 0 2.9705 -4.2250 2.6696 H 0 0 0 0 0 0 4.9879 -4.8024 1.3315 H 0 0 0 0 0 0 6.2721 -3.0295 0.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03282934 > -76.9125 > 9.48825e-05 > 1 > ZINC03282934-3297 $$$$ ZINC03283707 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -11.7706 -4.5288 1.3641 C 0 0 0 0 0 0 -11.1692 -3.2581 0.7796 C 0 0 0 0 0 0 -11.8104 -2.2124 0.8301 O 0 0 0 0 0 0 -9.9376 -3.3798 0.2556 N 0 0 0 0 0 0 -9.1292 -2.3892 -0.3661 C 0 0 0 0 0 0 -9.6497 -1.2141 -0.9579 C 0 0 0 0 0 0 -8.7897 -0.2885 -1.5805 C 0 0 0 0 0 0 -7.3966 -0.5154 -1.6284 C 0 0 0 0 0 0 -6.8802 -1.6982 -1.0454 C 0 0 0 0 0 0 -7.7403 -2.6266 -0.4268 C 0 0 0 0 0 0 -6.5148 0.4894 -2.2908 C 0 0 0 0 0 0 -6.9289 1.4791 -2.8933 O 0 0 0 0 0 0 -5.2152 0.2049 -2.1398 O 0 0 0 0 0 0 -4.2207 1.0593 -2.6974 C 0 0 0 0 0 0 -2.8416 0.6014 -2.2151 C 0 0 0 0 0 0 -1.8393 0.9123 -2.8535 O 0 0 0 0 0 0 -2.8351 -0.1207 -1.0834 N 0 0 0 0 0 0 -1.7825 -0.7538 -0.3771 C 0 0 0 0 0 0 -0.4112 -0.6213 -0.6993 C 0 0 0 0 0 0 0.5592 -1.2947 0.0651 C 0 0 0 0 0 0 0.1666 -2.0986 1.1503 C 0 0 0 0 0 0 -1.1970 -2.2292 1.4753 C 0 0 0 0 0 0 -2.1853 -1.5550 0.7150 C 0 0 0 0 0 0 -3.5460 -1.6195 0.9596 O 0 0 0 0 0 0 -4.0387 -2.3415 2.0015 C 0 0 0 0 0 0 -3.7580 -3.6615 1.8695 F 0 0 0 0 0 0 -3.5618 -1.8962 3.1900 F 0 0 0 0 0 0 -11.1695 -4.8890 2.1988 H 0 0 0 0 0 0 -12.7792 -4.3357 1.7313 H 0 0 0 0 0 0 -11.8304 -5.3097 0.6062 H 0 0 0 0 0 0 -9.5142 -4.2874 0.3578 H 0 0 0 0 0 0 -10.7095 -1.0050 -0.9544 H 0 0 0 0 0 0 -9.2104 0.6035 -2.0241 H 0 0 0 0 0 0 -5.8221 -1.9145 -1.0723 H 0 0 0 0 0 0 -7.3191 -3.5230 0.0046 H 0 0 0 0 0 0 -4.3718 2.0951 -2.3877 H 0 0 0 0 0 0 -4.2584 1.0244 -3.7875 H 0 0 0 0 0 0 -3.7507 -0.2974 -0.6949 H 0 0 0 0 0 0 -0.0784 -0.0101 -1.5243 H 0 0 0 0 0 0 1.6060 -1.1923 -0.1836 H 0 0 0 0 0 0 0.9127 -2.6156 1.7367 H 0 0 0 0 0 0 -1.4598 -2.8533 2.3158 H 0 0 0 0 0 0 -5.1224 -2.2336 2.0182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03283707 > -23.0091 > 0.000101302 > 1 > ZINC03283707-3298 $$$$ ZINC03284339 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.3286 1.8011 -0.7032 C 0 0 0 0 0 0 2.8287 1.3788 -2.0926 C 0 0 0 0 0 0 3.5661 0.1426 -2.6281 C 0 0 0 0 0 0 1.3442 1.1906 -2.1141 C 0 0 0 0 0 0 0.7309 0.2541 -1.3787 N 0 0 0 0 0 0 1.1377 -0.4157 -0.7494 H 0 0 0 0 0 0 -0.5592 0.4151 -1.6868 C 0 0 0 0 0 0 -0.7595 1.4037 -2.5613 N 0 0 0 0 0 0 0.4949 1.9123 -2.8462 N 0 0 0 0 0 0 -1.7974 -0.5982 -0.9559 S 0 0 0 0 0 0 -3.1544 -0.3903 -2.1726 C 0 0 1 0 0 0 -3.2229 0.6664 -2.4319 H 0 0 0 0 0 0 -2.8604 -1.1910 -3.4559 C 0 0 0 0 0 0 -4.5408 -0.7365 -1.6015 C 0 0 0 0 0 0 -5.4839 -0.9249 -2.3675 O 0 0 0 0 0 0 -4.6302 -0.8179 -0.2625 N 0 0 0 0 0 0 -5.7492 -1.1107 0.5625 C 0 0 0 0 0 0 -5.4854 -1.5017 1.8926 C 0 0 0 0 0 0 -6.5429 -1.7930 2.7756 C 0 0 0 0 0 0 -7.8778 -1.6938 2.3415 C 0 0 0 0 0 0 -8.1493 -1.2842 1.0194 C 0 0 0 0 0 0 -7.0935 -0.9936 0.1340 C 0 0 0 0 0 0 -8.8906 -1.9754 3.2223 O 0 0 0 0 0 0 -9.8213 -2.9115 2.8501 C 0 0 0 0 0 0 -9.4367 -4.2231 2.4961 C 0 0 0 0 0 0 -10.4106 -5.1700 2.1226 C 0 0 0 0 0 0 -11.7726 -4.8112 2.1073 C 0 0 0 0 0 0 -12.1601 -3.5057 2.4677 C 0 0 0 0 0 0 -11.1854 -2.5592 2.8405 C 0 0 0 0 0 0 3.1372 1.0324 0.0454 H 0 0 0 0 0 0 4.4012 1.9962 -0.7141 H 0 0 0 0 0 0 2.8321 2.7155 -0.3755 H 0 0 0 0 0 0 3.0485 2.2022 -2.7749 H 0 0 0 0 0 0 3.2350 -0.0966 -3.6396 H 0 0 0 0 0 0 4.6422 0.3130 -2.6669 H 0 0 0 0 0 0 3.3896 -0.7340 -2.0047 H 0 0 0 0 0 0 -3.6387 -1.0404 -4.2055 H 0 0 0 0 0 0 -1.9190 -0.8835 -3.9105 H 0 0 0 0 0 0 -2.8022 -2.2600 -3.2505 H 0 0 0 0 0 0 -3.7415 -0.7096 0.2039 H 0 0 0 0 0 0 -4.4691 -1.5872 2.2481 H 0 0 0 0 0 0 -6.3329 -2.0950 3.7910 H 0 0 0 0 0 0 -9.1709 -1.1924 0.6810 H 0 0 0 0 0 0 -7.3420 -0.6748 -0.8671 H 0 0 0 0 0 0 -8.3929 -4.5006 2.5077 H 0 0 0 0 0 0 -10.1116 -6.1711 1.8480 H 0 0 0 0 0 0 -12.5199 -5.5373 1.8206 H 0 0 0 0 0 0 -13.2045 -3.2295 2.4590 H 0 0 0 0 0 0 -11.4815 -1.5583 3.1182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03284339 > 11_S_10_14_13_12 > -22.3691 > 0.000108019 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03284339-3299 $$$$ ZINC03284499 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3376 -1.3007 0.3242 C 0 0 0 0 0 0 -0.0261 -2.5766 0.7908 C 0 0 0 0 0 0 -1.3644 -3.0049 0.7043 C 0 0 0 0 0 0 -2.3572 -2.1587 0.1494 C 0 0 0 0 0 0 -1.9833 -0.8763 -0.3133 C 0 0 0 0 0 0 -0.6369 -0.4497 -0.2283 C 0 0 0 0 0 0 -3.0351 -0.0956 -0.8532 N 0 0 0 0 0 0 -3.0773 1.1789 -1.2751 C 0 0 0 0 0 0 -2.1115 1.9372 -1.3103 O 0 0 0 0 0 0 -4.4469 1.6757 -1.7499 C 0 0 0 0 0 0 -5.4494 0.7722 -1.2960 O 0 0 0 0 0 0 -6.7063 0.8580 -1.7454 C 0 0 0 0 0 0 -7.0913 1.7137 -2.5417 O 0 0 0 0 0 0 -7.5710 -0.2256 -1.1969 C 0 0 0 0 0 0 -7.1147 -1.0981 -0.1809 C 0 0 0 0 0 0 -7.9379 -2.1332 0.2991 C 0 0 0 0 0 0 -9.2368 -2.3321 -0.2278 C 0 0 0 0 0 0 -9.6997 -1.4396 -1.2246 C 0 0 0 0 0 0 -8.8764 -0.4013 -1.7035 C 0 0 0 0 0 0 -10.0882 -3.3866 0.2398 N 0 0 0 0 0 0 -11.5393 -3.3350 0.0824 C 0 0 0 0 0 0 -12.0938 -4.4851 0.9298 C 0 0 0 0 0 0 -10.9069 -5.4223 1.1430 C 0 0 0 0 0 0 -9.7084 -4.5657 0.7738 C 0 0 0 0 0 0 -8.5588 -4.9671 0.9513 O 0 0 0 0 0 0 -3.6944 -2.4945 0.0220 O 0 0 0 0 0 0 -4.1551 -3.7093 0.4288 C 0 0 0 0 0 0 -3.5554 -4.7201 -0.2478 F 0 0 0 0 0 0 -3.9709 -3.8885 1.7602 F 0 0 0 0 0 0 1.3651 -0.9720 0.3887 H 0 0 0 0 0 0 0.7224 -3.2301 1.2153 H 0 0 0 0 0 0 -1.6048 -3.9910 1.0717 H 0 0 0 0 0 0 -0.3264 0.5222 -0.5806 H 0 0 0 0 0 0 -3.9260 -0.5722 -0.8750 H 0 0 0 0 0 0 -4.6324 2.6761 -1.3557 H 0 0 0 0 0 0 -4.4350 1.7387 -2.8396 H 0 0 0 0 0 0 -6.1305 -0.9868 0.2503 H 0 0 0 0 0 0 -7.5517 -2.7646 1.0858 H 0 0 0 0 0 0 -10.6857 -1.5441 -1.6519 H 0 0 0 0 0 0 -9.2491 0.2575 -2.4759 H 0 0 0 0 0 0 -11.9432 -2.3724 0.3995 H 0 0 0 0 0 0 -11.7919 -3.4843 -0.9685 H 0 0 0 0 0 0 -12.4434 -4.1078 1.8920 H 0 0 0 0 0 0 -12.9339 -4.9832 0.4444 H 0 0 0 0 0 0 -10.8358 -5.7797 2.1705 H 0 0 0 0 0 0 -10.9475 -6.2822 0.4740 H 0 0 0 0 0 0 -5.2246 -3.7646 0.2301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 M END > ZINC03284499 > 7.80493 > 9.15997e-05 > 1 > ZINC03284499-3300 $$$$ ZINC03285104 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5485 7.9932 -1.1570 C 0 0 0 0 0 0 -3.0878 6.5605 -1.0850 C 0 0 0 0 0 0 -2.0219 5.5877 -0.9076 N 0 0 0 0 0 0 -2.1640 4.2251 -0.8057 C 0 0 0 0 0 0 -3.3864 3.7385 -0.8753 N 0 0 0 0 0 0 -3.3941 2.4244 -0.7650 C 0 0 0 0 0 0 -2.3759 1.6177 -0.6048 N 0 0 0 0 0 0 -1.2077 2.2580 -0.5536 C 0 0 0 0 0 0 -1.0333 3.5765 -0.6485 N 0 0 0 0 0 0 -0.0244 1.4793 -0.3805 N 0 0 0 0 0 0 1.2794 1.9413 -0.3015 C 0 0 0 0 0 0 2.0799 0.8489 -0.1399 C 0 0 0 0 0 0 1.1987 -0.2631 -0.1237 C 0 0 0 0 0 0 -0.0610 0.1193 -0.2651 N 0 0 0 0 0 0 3.5536 0.8612 0.0080 C 0 0 0 0 0 0 4.1600 1.9224 0.1629 O 0 0 0 0 0 0 4.2644 -0.4471 0.0639 C 0 0 0 0 0 0 5.1002 -0.6775 1.1791 C 0 0 0 0 0 0 5.8116 -1.8834 1.3063 C 0 0 0 0 0 0 5.7018 -2.8715 0.3124 C 0 0 0 0 0 0 4.8878 -2.6491 -0.8137 C 0 0 0 0 0 0 4.1730 -1.4405 -0.9486 C 0 0 0 0 0 0 3.4188 -1.2568 -2.0725 O 0 0 0 0 0 0 6.8170 -2.1512 2.6807 Cl 0 0 0 0 0 0 -4.6116 1.7927 -0.8215 N 0 0 0 0 0 0 -5.9124 2.4191 -0.9897 C 0 0 0 0 0 0 -7.0460 1.3878 -1.0053 C 0 0 0 0 0 0 -1.8638 8.1200 -1.9963 H 0 0 0 0 0 0 -3.3652 8.7035 -1.2901 H 0 0 0 0 0 0 -2.0213 8.2674 -0.2426 H 0 0 0 0 0 0 -3.6376 6.3175 -1.9957 H 0 0 0 0 0 0 -3.7936 6.4635 -0.2586 H 0 0 0 0 0 0 -1.0721 5.9156 -0.8488 H 0 0 0 0 0 0 1.5182 2.9931 -0.3658 H 0 0 0 0 0 0 1.4229 -1.3142 -0.0111 H 0 0 0 0 0 0 5.1972 0.0773 1.9470 H 0 0 0 0 0 0 6.2498 -3.7970 0.4123 H 0 0 0 0 0 0 4.8259 -3.4152 -1.5726 H 0 0 0 0 0 0 3.4684 -1.9612 -2.7023 H 0 0 0 0 0 0 -4.5573 0.7907 -0.7307 H 0 0 0 0 0 0 -6.0643 3.1356 -0.1811 H 0 0 0 0 0 0 -5.9091 2.9912 -1.9187 H 0 0 0 0 0 0 -7.0852 0.8249 -0.0721 H 0 0 0 0 0 0 -8.0106 1.8802 -1.1324 H 0 0 0 0 0 0 -6.9284 0.6790 -1.8257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03285104 > -192.627 > 0.000118615 > 1 > ZINC03285104-3301 $$$$ ZINC03285188 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.5468 0.7482 1.0951 C 0 0 0 0 0 0 0.6631 2.1982 0.6456 C 0 0 0 0 0 0 1.7507 2.6214 0.2646 O 0 0 0 0 0 0 -0.4726 2.9160 0.6890 N 0 0 0 0 0 0 -0.6922 4.2785 0.3454 C 0 0 0 0 0 0 0.3397 5.2414 0.2440 C 0 0 0 0 0 0 0.0393 6.5775 -0.0848 C 0 0 0 0 0 0 -1.2974 6.9836 -0.3092 C 0 0 0 0 0 0 -2.3250 6.0209 -0.1980 C 0 0 0 0 0 0 -2.0258 4.6842 0.1299 C 0 0 0 0 0 0 -1.6491 8.3906 -0.6571 C 0 0 0 0 0 0 -2.7943 8.7637 -0.9124 O 0 0 0 0 0 0 -0.5872 9.2128 -0.6528 O 0 0 0 0 0 0 -0.7624 10.5878 -0.9842 C 0 0 0 0 0 0 0.5666 11.3351 -0.8441 C 0 0 0 0 0 0 0.6805 12.4509 -1.3446 O 0 0 0 0 0 0 1.5329 10.7078 -0.1526 N 0 0 0 0 0 0 2.8590 11.1069 0.1685 C 0 0 0 0 0 0 3.4730 12.2937 -0.3027 C 0 0 0 0 0 0 4.7971 12.6027 0.0657 C 0 0 0 0 0 0 5.5210 11.7333 0.9031 C 0 0 0 0 0 0 4.9182 10.5512 1.3722 C 0 0 0 0 0 0 3.5951 10.2392 1.0064 C 0 0 0 0 0 0 2.8023 8.6311 1.6554 Br 0 0 0 0 0 0 1.5207 0.2593 1.0513 H 0 0 0 0 0 0 0.1857 0.6918 2.1218 H 0 0 0 0 0 0 -0.1368 0.1997 0.4473 H 0 0 0 0 0 0 -1.2934 2.4022 0.9641 H 0 0 0 0 0 0 1.3732 4.9820 0.4201 H 0 0 0 0 0 0 0.8558 7.2795 -0.1617 H 0 0 0 0 0 0 -3.3545 6.3068 -0.3645 H 0 0 0 0 0 0 -2.8353 3.9731 0.2068 H 0 0 0 0 0 0 -1.1229 10.6886 -2.0096 H 0 0 0 0 0 0 -1.4953 11.0556 -0.3243 H 0 0 0 0 0 0 1.2625 9.8007 0.2031 H 0 0 0 0 0 0 2.9553 12.9845 -0.9503 H 0 0 0 0 0 0 5.2571 13.5105 -0.2985 H 0 0 0 0 0 0 6.5369 11.9720 1.1840 H 0 0 0 0 0 0 5.4694 9.8795 2.0137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03285188 > -15.223 > 0.0001139 > 1 > ZINC03285188-3302 $$$$ ZINC03285770 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8847 4.3206 -4.0358 C 0 0 0 0 0 0 1.6540 4.5696 -2.6725 C 0 0 0 0 0 0 2.5789 4.1283 -1.7078 C 0 0 0 0 0 0 3.7461 3.4168 -2.0793 C 0 0 0 0 0 0 3.9840 3.2100 -3.4663 C 0 0 0 0 0 0 3.0537 3.6484 -4.4314 C 0 0 0 0 0 0 5.2627 2.5445 -3.9298 C 0 0 0 0 0 0 6.3807 2.8527 -2.9395 C 0 0 0 0 0 0 5.9428 2.4488 -1.5276 C 0 0 0 0 0 0 4.6215 2.9545 -1.1385 N 0 0 0 0 0 0 4.2203 2.6555 0.5437 S 0 0 0 0 0 0 3.9872 3.9708 1.1580 O 0 0 0 0 0 0 5.2554 1.7480 1.0632 O 0 0 0 0 0 0 2.6823 1.7390 0.4610 C 0 0 0 0 0 0 1.5127 2.2539 1.0483 C 0 0 0 0 0 0 0.3141 1.5201 0.9579 C 0 0 0 0 0 0 0.2802 0.2787 0.2873 C 0 0 0 0 0 0 1.4649 -0.2426 -0.3012 C 0 0 0 0 0 0 2.6640 0.5014 -0.2060 C 0 0 0 0 0 0 1.4780 -1.5413 -1.0533 C 0 0 0 0 0 0 0.6456 -1.8022 -1.9170 O 0 0 0 0 0 0 2.4655 -2.3776 -0.7192 N 0 0 0 0 0 0 2.6703 -3.6753 -1.3386 C 0 0 0 0 0 0 3.7599 -4.4236 -0.6475 C 0 0 0 0 0 0 4.0246 -4.7013 0.6656 C 0 0 0 0 0 0 5.2386 -5.4428 0.6817 C 0 0 0 0 0 0 5.6264 -5.5586 -0.6229 C 0 0 0 0 0 0 4.7363 -4.9388 -1.4449 O 0 0 0 0 0 0 -1.2238 -0.5752 0.2576 Cl 0 0 0 0 0 0 1.1753 4.6595 -4.7774 H 0 0 0 0 0 0 0.7683 5.1053 -2.3638 H 0 0 0 0 0 0 2.3711 4.3627 -0.6761 H 0 0 0 0 0 0 3.2388 3.4801 -5.4824 H 0 0 0 0 0 0 5.0947 1.4692 -3.9975 H 0 0 0 0 0 0 5.5351 2.8956 -4.9256 H 0 0 0 0 0 0 7.3002 2.3378 -3.2194 H 0 0 0 0 0 0 6.6006 3.9213 -2.9591 H 0 0 0 0 0 0 6.6836 2.8020 -0.8081 H 0 0 0 0 0 0 5.9289 1.3610 -1.4476 H 0 0 0 0 0 0 1.5413 3.2049 1.5608 H 0 0 0 0 0 0 -0.5881 1.9078 1.4087 H 0 0 0 0 0 0 3.5779 0.1466 -0.6606 H 0 0 0 0 0 0 3.1097 -2.1072 0.0064 H 0 0 0 0 0 0 1.7456 -4.2539 -1.2993 H 0 0 0 0 0 0 2.9123 -3.5387 -2.3940 H 0 0 0 0 0 0 3.4165 -4.4108 1.5102 H 0 0 0 0 0 0 5.7625 -5.8421 1.5384 H 0 0 0 0 0 0 6.4661 -6.0251 -1.1187 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03285770 > -9.10451 > 9.36804e-05 > 1 > ZINC03285770-3303 $$$$ ZINC03287372 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.2944 1.1032 -0.3031 C 0 0 0 0 0 0 4.2696 0.2728 -1.1018 C 0 0 1 0 0 0 4.8197 -0.0878 -2.4780 C 0 0 0 0 0 0 5.0278 0.7256 -3.3778 O 0 0 0 0 0 0 4.9981 -1.4072 -2.5380 N 0 0 0 0 0 0 4.5603 -2.0084 -1.4264 C 0 0 0 0 0 0 4.5087 -3.2175 -1.2229 O 0 0 0 0 0 0 4.1550 -1.0722 -0.5652 N 0 0 0 0 0 0 5.4327 -2.1200 -3.7395 C 0 0 0 0 0 0 6.9532 -2.3060 -3.7452 C 0 0 0 0 0 0 7.6222 -1.9747 -2.7669 O 0 0 0 0 0 0 7.4709 -2.8237 -4.8719 N 0 0 0 0 0 0 8.8295 -3.1178 -5.1740 C 0 0 0 0 0 0 9.1836 -3.2046 -6.5468 C 0 0 0 0 0 0 10.5063 -3.5094 -6.9407 C 0 0 0 0 0 0 11.4551 -3.7329 -5.9312 C 0 0 0 0 0 0 11.1216 -3.6644 -4.5973 C 0 0 0 0 0 0 9.8149 -3.3632 -4.1779 C 0 0 0 0 0 0 12.2162 -3.9325 -3.8445 O 0 0 0 0 0 0 13.2654 -4.1706 -4.7481 C 0 0 0 0 0 0 12.7673 -4.0422 -6.0564 O 0 0 0 0 0 0 14.2509 -3.2992 -4.5486 F 0 0 0 0 0 0 13.7554 -5.3945 -4.5677 F 0 0 0 0 0 0 2.8903 0.9654 -1.2184 C 0 0 0 0 0 0 2.1223 1.0995 0.1085 C 0 0 0 0 0 0 0.7752 1.7662 -0.0874 C 0 0 0 0 0 0 -0.3760 0.9845 -0.3193 C 0 0 0 0 0 0 -1.6262 1.6056 -0.5069 C 0 0 0 0 0 0 -1.7292 3.0095 -0.4650 C 0 0 0 0 0 0 -0.5813 3.7925 -0.2362 C 0 0 0 0 0 0 0.6692 3.1723 -0.0482 C 0 0 0 0 0 0 5.0283 1.1718 0.7513 H 0 0 0 0 0 0 6.2945 0.6686 -0.3579 H 0 0 0 0 0 0 5.3642 2.1190 -0.6950 H 0 0 0 0 0 0 3.7960 -1.2919 0.3494 H 0 0 0 0 0 0 4.9553 -3.0997 -3.7957 H 0 0 0 0 0 0 5.1303 -1.5735 -4.6343 H 0 0 0 0 0 0 6.8119 -2.9676 -5.6202 H 0 0 0 0 0 0 8.4433 -3.0286 -7.3141 H 0 0 0 0 0 0 10.7824 -3.5703 -7.9832 H 0 0 0 0 0 0 9.5941 -3.3329 -3.1212 H 0 0 0 0 0 0 2.2647 0.4213 -1.9289 H 0 0 0 0 0 0 3.0257 1.9573 -1.6536 H 0 0 0 0 0 0 2.6995 1.6821 0.8269 H 0 0 0 0 0 0 1.9660 0.1207 0.5628 H 0 0 0 0 0 0 -0.3060 -0.0931 -0.3556 H 0 0 0 0 0 0 -2.5066 1.0050 -0.6837 H 0 0 0 0 0 0 -2.6882 3.4858 -0.6093 H 0 0 0 0 0 0 -0.6596 4.8697 -0.2058 H 0 0 0 0 0 0 1.5458 3.7804 0.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03287372 > 2_R_8_3_24_1 > -26.823 > 8.8908e-05 > 1 > 2_R_8_3_24_1 > 2_R_8_3_24_1 > ZINC03287372-3304 $$$$ ZINC03287929 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.3740 0.3837 -1.2536 C 0 0 0 0 0 0 -1.0020 1.7083 -0.6189 C 0 0 0 0 0 0 -1.7857 2.2353 0.4274 C 0 0 0 0 0 0 -1.4358 3.4648 1.0165 C 0 0 0 0 0 0 -0.3027 4.1684 0.5656 C 0 0 0 0 0 0 0.4937 3.6437 -0.4754 C 0 0 0 0 0 0 0.1340 2.4142 -1.0672 C 0 0 0 0 0 0 1.5760 4.2972 -0.9378 N 0 0 0 0 0 0 2.5391 5.1142 -0.3561 C 0 0 0 0 0 0 2.5417 5.5129 0.9199 N 0 0 0 0 0 0 3.6287 6.3241 1.2117 N 0 0 0 0 0 0 4.4193 6.5120 0.1491 C 0 0 0 0 0 0 3.8863 5.7007 -1.3169 S 0 0 0 0 0 0 5.8896 7.4845 0.1442 S 0 0 0 0 0 0 5.9420 7.9507 1.9125 C 0 0 0 0 0 0 7.1369 8.8173 2.3133 C 0 0 0 0 0 0 7.3436 9.0275 3.5055 O 0 0 0 0 0 0 7.8928 9.2922 1.3084 N 0 0 0 0 0 0 9.0623 10.1014 1.3327 C 0 0 0 0 0 0 9.4531 10.8613 2.4623 C 0 0 0 0 0 0 10.6121 11.6586 2.4211 C 0 0 0 0 0 0 11.3900 11.7123 1.2512 C 0 0 0 0 0 0 11.0055 10.9697 0.1201 C 0 0 0 0 0 0 9.8454 10.1670 0.1526 C 0 0 0 0 0 0 9.4596 9.3775 -1.0876 C 0 0 0 0 0 0 -2.4457 0.1990 -1.1733 H 0 0 0 0 0 0 -1.1101 0.3710 -2.3114 H 0 0 0 0 0 0 -0.8473 -0.4318 -0.7574 H 0 0 0 0 0 0 -2.6559 1.7017 0.7825 H 0 0 0 0 0 0 -2.0363 3.8718 1.8166 H 0 0 0 0 0 0 -0.0572 5.1135 1.0272 H 0 0 0 0 0 0 0.7314 1.9983 -1.8652 H 0 0 0 0 0 0 1.8355 4.0125 -1.8681 H 0 0 0 0 0 0 5.0312 8.4915 2.1714 H 0 0 0 0 0 0 5.9601 7.0458 2.5212 H 0 0 0 0 0 0 7.6040 8.9655 0.3988 H 0 0 0 0 0 0 8.8754 10.8561 3.3741 H 0 0 0 0 0 0 10.9007 12.2311 3.2905 H 0 0 0 0 0 0 12.2795 12.3249 1.2210 H 0 0 0 0 0 0 11.6098 11.0214 -0.7739 H 0 0 0 0 0 0 8.4910 9.7072 -1.4641 H 0 0 0 0 0 0 10.1904 9.5083 -1.8860 H 0 0 0 0 0 0 9.4032 8.3125 -0.8600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03287929 > -13.2137 > 0.000119441 > 1 > ZINC03287929-3305 $$$$ ZINC03289813 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.8477 -3.5746 4.4402 C 0 0 0 0 0 0 2.6267 -3.6472 3.7461 C 0 0 0 0 0 0 2.0009 -2.4652 3.3060 C 0 0 0 0 0 0 2.5788 -1.2027 3.5487 C 0 0 0 0 0 0 3.8232 -1.1288 4.2538 C 0 0 0 0 0 0 4.4369 -2.3204 4.6895 C 0 0 0 0 0 0 4.4184 0.0630 4.5001 N 0 0 0 0 0 0 3.7967 1.1728 4.0509 C 0 0 0 0 0 0 2.5530 1.0950 3.3773 C 0 0 0 0 0 0 1.9509 -0.0833 3.1143 N 0 0 0 0 0 0 1.9336 2.2079 2.9752 N 0 0 0 0 0 0 2.3384 3.0458 1.5487 S 0 0 0 0 0 0 3.5402 3.8195 1.8921 O 0 0 0 0 0 0 1.1008 3.6949 1.0966 O 0 0 0 0 0 0 2.7795 1.8148 0.3496 C 0 0 0 0 0 0 1.9315 1.2044 -0.5384 C 0 0 0 0 0 0 2.5891 0.2279 -1.3449 C 0 0 0 0 0 0 3.9199 0.1251 -1.0401 C 0 0 0 0 0 0 4.4117 1.2107 0.2277 S 0 0 0 0 0 0 5.0910 -0.9155 -1.7415 Cl 0 0 0 0 0 0 4.3992 2.3623 4.2416 N 0 0 0 0 0 0 5.6504 2.6022 4.9398 C 0 0 0 0 0 0 5.5136 2.5403 6.4612 C 0 0 0 0 0 0 6.7230 3.3192 6.9907 C 0 0 0 0 0 0 7.1807 4.2375 5.8449 C 0 0 0 0 0 0 6.1973 4.0063 4.6934 C 0 0 0 0 0 0 4.3338 -4.4793 4.7807 H 0 0 0 0 0 0 2.1695 -4.6084 3.5517 H 0 0 0 0 0 0 1.0623 -2.5185 2.7751 H 0 0 0 0 0 0 5.3756 -2.2604 5.2197 H 0 0 0 0 0 0 2.0221 2.8850 3.7151 H 0 0 0 0 0 0 0.8774 1.4273 -0.6204 H 0 0 0 0 0 0 2.0782 -0.3540 -2.0980 H 0 0 0 0 0 0 4.1414 3.0885 3.5772 H 0 0 0 0 0 0 6.3951 1.8720 4.6156 H 0 0 0 0 0 0 4.5961 3.0390 6.7770 H 0 0 0 0 0 0 5.4780 1.5165 6.8360 H 0 0 0 0 0 0 7.5268 2.6319 7.2579 H 0 0 0 0 0 0 6.4664 3.8835 7.8880 H 0 0 0 0 0 0 8.1896 3.9623 5.5344 H 0 0 0 0 0 0 7.2073 5.2860 6.1439 H 0 0 0 0 0 0 6.6675 4.1093 3.7144 H 0 0 0 0 0 0 5.3944 4.7429 4.7545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03289813 > -22.7064 > 8.28286e-05 > 1 > ZINC03289813-3306 $$$$ ZINC03290982 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.3872 3.3300 1.0696 C 0 0 0 0 0 0 0.7792 2.3312 1.0492 C 0 0 0 0 0 0 1.9408 2.7416 0.1219 C 0 0 1 0 0 0 1.5225 3.0052 -0.8491 H 0 0 0 0 0 0 2.6492 4.0234 0.6031 C 0 0 0 0 0 0 2.9038 1.5633 -0.0824 C 0 0 0 0 0 0 3.9777 1.3730 0.8190 C 0 0 0 0 0 0 4.8815 0.3084 0.6536 C 0 0 0 0 0 0 4.7161 -0.5912 -0.4121 C 0 0 0 0 0 0 3.6431 -0.4302 -1.3059 C 0 0 0 0 0 0 2.7312 0.6427 -1.1542 C 0 0 0 0 0 0 1.6026 0.7917 -2.0061 N 0 0 0 0 0 0 1.3913 0.3512 -3.2591 C 0 0 0 0 0 0 2.2031 -0.2896 -3.9222 O 0 0 0 0 0 0 0.0438 0.7262 -3.8796 C 0 0 0 0 0 0 -0.9019 0.9809 -2.8443 O 0 0 0 0 0 0 -2.0985 1.5055 -3.1449 C 0 0 0 0 0 0 -2.4342 1.8267 -4.2842 O 0 0 0 0 0 0 -2.9627 1.6824 -1.9452 C 0 0 0 0 0 0 -2.6150 1.1370 -0.6851 C 0 0 0 0 0 0 -3.4539 1.3302 0.4298 C 0 0 0 0 0 0 -4.6450 2.0676 0.3020 C 0 0 0 0 0 0 -5.0027 2.6111 -0.9526 C 0 0 0 0 0 0 -4.1653 2.4141 -2.0678 C 0 0 0 0 0 0 -6.1354 3.3162 -1.0902 N 0 0 0 0 0 0 -5.6570 2.2911 1.6863 Cl 0 0 0 0 0 0 -0.0869 4.2934 1.4814 H 0 0 0 0 0 0 -0.7853 3.5009 0.0689 H 0 0 0 0 0 0 -1.2034 2.9570 1.6888 H 0 0 0 0 0 0 0.3872 1.3670 0.7232 H 0 0 0 0 0 0 1.1512 2.1715 2.0624 H 0 0 0 0 0 0 3.4994 4.2620 -0.0370 H 0 0 0 0 0 0 1.9785 4.8817 0.5725 H 0 0 0 0 0 0 3.0113 3.9384 1.6272 H 0 0 0 0 0 0 4.1242 2.0405 1.6539 H 0 0 0 0 0 0 5.7000 0.1799 1.3473 H 0 0 0 0 0 0 5.4049 -1.4135 -0.5402 H 0 0 0 0 0 0 3.5304 -1.1564 -2.0970 H 0 0 0 0 0 0 0.8469 1.3478 -1.6384 H 0 0 0 0 0 0 0.1894 1.6064 -4.5087 H 0 0 0 0 0 0 -0.3051 -0.0879 -4.5171 H 0 0 0 0 0 0 -1.7091 0.5621 -0.5570 H 0 0 0 0 0 0 -3.1856 0.9124 1.3888 H 0 0 0 0 0 0 -4.4386 2.8332 -3.0263 H 0 0 0 0 0 0 -6.5214 3.5109 -2.0019 H 0 0 0 0 0 0 -6.7877 3.3351 -0.3167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03290982 > 3_R_6_2_5_4 > -7.1671 > 9.52737e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03290982-3307 $$$$ ZINC03290984 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.9847 -0.8949 0.1841 C 0 0 0 0 0 0 5.2411 -0.0127 0.1378 C 0 0 0 0 0 0 4.9932 1.4085 -0.4058 C 0 0 2 0 0 0 4.1172 1.8127 0.0982 H 0 0 0 0 0 0 4.6148 1.4080 -1.8997 C 0 0 0 0 0 0 6.1899 2.3174 -0.0893 C 0 0 0 0 0 0 7.2919 2.3526 -0.9756 C 0 0 0 0 0 0 8.4031 3.1744 -0.7157 C 0 0 0 0 0 0 8.4332 3.9653 0.4447 C 0 0 0 0 0 0 7.3558 3.9288 1.3473 C 0 0 0 0 0 0 6.2280 3.1117 1.0916 C 0 0 0 0 0 0 5.1468 3.0128 2.0087 N 0 0 0 0 0 0 4.7241 3.8592 2.9640 C 0 0 0 0 0 0 5.2802 4.9106 3.2715 O 0 0 0 0 0 0 3.4522 3.4313 3.6978 C 0 0 0 0 0 0 2.6319 2.6903 2.7987 O 0 0 0 0 0 0 1.6046 1.9646 3.2591 C 0 0 0 0 0 0 1.3132 1.8723 4.4507 O 0 0 0 0 0 0 0.8863 1.2480 2.1695 C 0 0 0 0 0 0 1.1016 1.5569 0.8039 C 0 0 0 0 0 0 0.4228 0.8431 -0.2028 C 0 0 0 0 0 0 -0.4793 -0.1806 0.1399 C 0 0 0 0 0 0 -0.7084 -0.4884 1.5002 C 0 0 0 0 0 0 -0.0302 0.2271 2.5062 C 0 0 0 0 0 0 -1.5660 -1.4612 1.8421 N 0 0 0 0 0 0 -1.3001 -1.0424 -1.1146 Cl 0 0 0 0 0 0 3.5755 -1.0714 -0.8105 H 0 0 0 0 0 0 4.2152 -1.8694 0.6156 H 0 0 0 0 0 0 3.2025 -0.4450 0.7952 H 0 0 0 0 0 0 6.0222 -0.5031 -0.4449 H 0 0 0 0 0 0 5.6317 0.0591 1.1540 H 0 0 0 0 0 0 4.4909 2.4264 -2.2698 H 0 0 0 0 0 0 5.3641 0.9144 -2.5176 H 0 0 0 0 0 0 3.6707 0.8905 -2.0684 H 0 0 0 0 0 0 7.3025 1.7453 -1.8674 H 0 0 0 0 0 0 9.2353 3.1939 -1.4047 H 0 0 0 0 0 0 9.2874 4.5936 0.6512 H 0 0 0 0 0 0 7.4246 4.5300 2.2414 H 0 0 0 0 0 0 4.5282 2.2304 1.8657 H 0 0 0 0 0 0 2.9159 4.3105 4.0586 H 0 0 0 0 0 0 3.7421 2.8343 4.5647 H 0 0 0 0 0 0 1.7818 2.3438 0.5113 H 0 0 0 0 0 0 0.5905 1.0802 -1.2429 H 0 0 0 0 0 0 -0.2010 -0.0135 3.5465 H 0 0 0 0 0 0 -1.9186 -1.5371 2.7844 H 0 0 0 0 0 0 -2.1420 -1.8703 1.1175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03290984 > 3_S_6_2_5_4 > -7.24783 > 8.87921e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03290984-3308 $$$$ ZINC03291936 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.0610 -14.0327 -2.3564 C 0 0 0 0 0 0 -2.8784 -12.5401 -2.1177 C 0 0 0 0 0 0 -2.1382 -11.9010 -2.8599 O 0 0 0 0 0 0 -3.5747 -12.0229 -1.0907 N 0 0 0 0 0 0 -3.6182 -10.6841 -0.6131 C 0 0 0 0 0 0 -4.6856 -10.3373 0.2408 C 0 0 0 0 0 0 -4.7917 -9.0368 0.7691 C 0 0 0 0 0 0 -3.8176 -8.0579 0.4612 C 0 0 0 0 0 0 -2.7491 -8.4049 -0.3909 C 0 0 0 0 0 0 -2.6432 -9.7054 -0.9190 C 0 0 0 0 0 0 -3.8583 -6.7204 0.9394 N 0 0 0 0 0 0 -4.5783 -6.1755 1.9370 C 0 0 0 0 0 0 -5.3661 -6.7964 2.6467 O 0 0 0 0 0 0 -4.3722 -4.6784 2.1886 C 0 0 0 0 0 0 -3.3370 -4.1683 1.3478 O 0 0 0 0 0 0 -3.0147 -2.8704 1.4231 C 0 0 0 0 0 0 -3.5591 -2.0640 2.1765 O 0 0 0 0 0 0 -1.9288 -2.5359 0.4903 C 0 0 0 0 0 0 -1.4484 -1.2798 0.4016 C 0 0 0 0 0 0 -0.3681 -0.8183 -0.4882 C 0 0 0 0 0 0 0.0065 0.5429 -0.4490 C 0 0 0 0 0 0 1.0336 1.0312 -1.2806 C 0 0 0 0 0 0 1.6985 0.1594 -2.1630 C 0 0 0 0 0 0 1.3346 -1.1982 -2.2115 C 0 0 0 0 0 0 0.3080 -1.6847 -1.3798 C 0 0 0 0 0 0 1.9722 -2.0391 -3.0588 F 0 0 0 0 0 0 -2.7728 -14.6014 -1.4724 H 0 0 0 0 0 0 -4.0991 -14.2577 -2.6005 H 0 0 0 0 0 0 -2.4382 -14.3619 -3.1888 H 0 0 0 0 0 0 -4.1848 -12.6699 -0.6184 H 0 0 0 0 0 0 -5.4439 -11.0629 0.4956 H 0 0 0 0 0 0 -5.6362 -8.8153 1.4037 H 0 0 0 0 0 0 -1.9904 -7.6798 -0.6459 H 0 0 0 0 0 0 -1.7982 -9.9292 -1.5526 H 0 0 0 0 0 0 -3.2259 -6.0668 0.5027 H 0 0 0 0 0 0 -4.1185 -4.5305 3.2401 H 0 0 0 0 0 0 -5.3131 -4.1591 1.9970 H 0 0 0 0 0 0 -1.5348 -3.3348 -0.1171 H 0 0 0 0 0 0 -1.8844 -0.5201 1.0374 H 0 0 0 0 0 0 -0.4947 1.2251 0.2235 H 0 0 0 0 0 0 1.3112 2.0746 -1.2415 H 0 0 0 0 0 0 2.4868 0.5264 -2.8036 H 0 0 0 0 0 0 0.0583 -2.7314 -1.4463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03291936 > -17.3004 > 0.00010926 > 1 > ZINC03291936-3309 $$$$ ZINC03292475 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.9262 2.7132 1.4629 C 0 0 0 0 0 0 -3.7175 2.9573 -0.0422 C 0 0 1 0 0 0 -3.9097 2.0375 -0.5966 H 0 0 0 0 0 0 -4.7032 4.0211 -0.5493 C 0 0 0 0 0 0 -4.2810 5.1470 -0.8176 O 0 0 0 0 0 0 -5.9780 3.6256 -0.6887 N 0 0 0 0 0 0 -7.1024 4.3783 -1.1204 C 0 0 0 0 0 0 -8.1891 3.6671 -1.6691 C 0 0 0 0 0 0 -9.3424 4.3493 -2.0971 C 0 0 0 0 0 0 -9.4245 5.7487 -1.9705 C 0 0 0 0 0 0 -8.3509 6.4793 -1.4081 C 0 0 0 0 0 0 -7.1966 5.7836 -0.9809 C 0 0 0 0 0 0 -8.4092 7.9595 -1.2394 C 0 0 0 0 0 0 -7.5429 8.6161 -0.6651 O 0 0 0 0 0 0 -9.6154 8.6926 -1.8165 C 0 0 0 0 0 0 -2.3510 3.3758 -0.3116 N 0 0 0 0 0 0 -1.2083 2.6673 -0.3228 C 0 0 0 0 0 0 -1.1892 1.2781 -0.0698 C 0 0 0 0 0 0 0.0255 0.5668 -0.0923 C 0 0 0 0 0 0 1.2467 1.2157 -0.3660 C 0 0 0 0 0 0 1.2089 2.6161 -0.6204 C 0 0 0 0 0 0 0.0001 3.3352 -0.6005 C 0 0 0 0 0 0 2.8399 3.1994 -0.9342 S 0 0 0 0 0 0 3.4286 1.5487 -0.7033 C 0 0 0 0 0 0 2.5030 0.6245 -0.4159 N 0 0 0 0 0 0 5.1507 1.2084 -0.8581 S 0 0 0 0 0 0 5.1451 -0.5753 -0.5181 C 0 0 0 0 0 0 -3.2465 1.9540 1.8481 H 0 0 0 0 0 0 -3.7527 3.6256 2.0357 H 0 0 0 0 0 0 -4.9412 2.3788 1.6795 H 0 0 0 0 0 0 -6.1399 2.6486 -0.5108 H 0 0 0 0 0 0 -8.1452 2.5930 -1.7759 H 0 0 0 0 0 0 -10.1674 3.7969 -2.5235 H 0 0 0 0 0 0 -10.3246 6.2430 -2.3051 H 0 0 0 0 0 0 -6.3858 6.3459 -0.5383 H 0 0 0 0 0 0 -9.7134 8.4833 -2.8812 H 0 0 0 0 0 0 -10.5266 8.3855 -1.3046 H 0 0 0 0 0 0 -9.4948 9.7681 -1.6881 H 0 0 0 0 0 0 -2.3477 4.3504 -0.6082 H 0 0 0 0 0 0 -2.1021 0.7428 0.1423 H 0 0 0 0 0 0 0.0333 -0.4936 0.1023 H 0 0 0 0 0 0 0.0172 4.3966 -0.7966 H 0 0 0 0 0 0 6.1593 -0.9700 -0.5711 H 0 0 0 0 0 0 4.7501 -0.7746 0.4784 H 0 0 0 0 0 0 4.5319 -1.1032 -1.2487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03292475 > 2_S_16_4_1_3 > -23.0187 > 9.78592e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03292475-3310 $$$$ ZINC03292477 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9719 -5.3819 1.4742 C 0 0 0 0 0 0 -0.5429 -5.0884 0.0254 C 0 0 2 0 0 0 -1.4047 -4.7592 -0.5572 H 0 0 0 0 0 0 0.0048 -6.3617 -0.6372 C 0 0 0 0 0 0 1.2191 -6.4662 -0.8174 O 0 0 0 0 0 0 -0.9031 -7.2947 -0.9630 N 0 0 0 0 0 0 -0.7010 -8.5556 -1.5843 C 0 0 0 0 0 0 -1.6709 -9.5540 -1.3602 C 0 0 0 0 0 0 -1.5421 -10.8188 -1.9622 C 0 0 0 0 0 0 -0.4474 -11.0939 -2.8033 C 0 0 0 0 0 0 0.5287 -10.1002 -3.0533 C 0 0 0 0 0 0 0.3893 -8.8324 -2.4434 C 0 0 0 0 0 0 1.6910 -10.3476 -3.9538 C 0 0 0 0 0 0 2.5023 -9.4816 -4.2752 O 0 0 0 0 0 0 1.8768 -11.7586 -4.5014 C 0 0 0 0 0 0 0.4618 -4.0375 -0.0104 N 0 0 0 0 0 0 0.3400 -2.7094 0.1600 C 0 0 0 0 0 0 -0.9100 -2.1001 0.4062 C 0 0 0 0 0 0 -1.0011 -0.7057 0.5775 C 0 0 0 0 0 0 0.1430 0.1148 0.5081 C 0 0 0 0 0 0 1.3948 -0.5157 0.2574 C 0 0 0 0 0 0 1.4957 -1.9080 0.0845 C 0 0 0 0 0 0 2.6662 0.7010 0.2146 S 0 0 0 0 0 0 1.4386 1.9332 0.5302 C 0 0 0 0 0 0 0.1796 1.4954 0.6600 N 0 0 0 0 0 0 1.9146 3.6253 0.6553 S 0 0 0 0 0 0 0.2933 4.3802 0.9694 C 0 0 0 0 0 0 -0.1269 -5.7311 2.0699 H 0 0 0 0 0 0 -1.3701 -4.4947 1.9653 H 0 0 0 0 0 0 -1.7443 -6.1500 1.5187 H 0 0 0 0 0 0 -1.8431 -7.0908 -0.6676 H 0 0 0 0 0 0 -2.5177 -9.3630 -0.7172 H 0 0 0 0 0 0 -2.2862 -11.5805 -1.7789 H 0 0 0 0 0 0 -0.3786 -12.0732 -3.2534 H 0 0 0 0 0 0 1.1305 -8.0726 -2.6502 H 0 0 0 0 0 0 1.0448 -12.0256 -5.1519 H 0 0 0 0 0 0 2.7981 -11.8156 -5.0807 H 0 0 0 0 0 0 1.9398 -12.4775 -3.6852 H 0 0 0 0 0 0 1.3539 -4.4318 -0.3043 H 0 0 0 0 0 0 -1.8108 -2.6918 0.4647 H 0 0 0 0 0 0 -1.9585 -0.2469 0.7654 H 0 0 0 0 0 0 2.4650 -2.3451 -0.1021 H 0 0 0 0 0 0 -0.3892 4.1808 0.1429 H 0 0 0 0 0 0 -0.1434 3.9835 1.8862 H 0 0 0 0 0 0 0.3970 5.4594 1.0769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03292477 > 2_R_16_4_1_3 > -23.0322 > 0.000103299 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03292477-3311 $$$$ ZINC03292909 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -11.9459 -4.9010 -1.3863 C 0 0 0 0 0 0 -12.0009 -4.3244 -0.0964 C 0 0 0 0 0 0 -10.9262 -3.5416 0.3751 C 0 0 0 0 0 0 -9.8184 -3.3584 -0.4685 C 0 0 0 0 0 0 -9.7348 -3.9215 -1.7618 C 0 0 0 0 0 0 -10.8189 -4.7016 -2.2167 C 0 0 0 0 0 0 -8.5355 -3.5674 -2.3423 N 0 0 0 0 0 0 -7.9536 -2.8187 -1.3963 C 0 0 0 0 0 0 -8.6603 -2.6441 -0.2353 O 0 0 0 0 0 0 -6.3720 -2.0525 -1.5242 S 0 0 0 0 0 0 -6.2747 -1.2511 0.1022 C 0 0 0 0 0 0 -4.9566 -0.5108 0.2224 C 0 0 0 0 0 0 -4.8910 0.8712 -0.0486 C 0 0 0 0 0 0 -3.6648 1.5557 0.0604 C 0 0 0 0 0 0 -2.4885 0.8654 0.4252 C 0 0 0 0 0 0 -2.5616 -0.5191 0.7077 C 0 0 0 0 0 0 -3.7884 -1.2033 0.6007 C 0 0 0 0 0 0 -1.1929 1.6142 0.5426 C 0 0 0 0 0 0 -1.1563 2.7982 0.8798 O 0 0 0 0 0 0 -0.0934 0.9380 0.1902 N 0 0 0 0 0 0 1.1547 1.5540 0.2216 N 0 0 0 0 0 0 2.3491 0.8719 0.0422 C 0 0 0 0 0 0 2.4342 -0.4551 -0.2062 C 0 0 0 0 0 0 3.7331 -1.1288 -0.3785 C 0 0 0 0 0 0 3.8233 -2.3185 -0.6703 O 0 0 0 0 0 0 5.0082 -0.3141 -0.1574 C 0 0 0 0 0 0 4.8033 1.1579 -0.5487 C 0 0 0 0 0 0 3.5753 1.7697 0.1467 C 0 0 0 0 0 0 -12.7739 -5.5002 -1.7416 H 0 0 0 0 0 0 -12.8697 -4.4849 0.5291 H 0 0 0 0 0 0 -10.9473 -3.0921 1.3563 H 0 0 0 0 0 0 -10.7735 -5.1402 -3.2022 H 0 0 0 0 0 0 -6.3511 -2.0003 0.8912 H 0 0 0 0 0 0 -7.1078 -0.5580 0.2250 H 0 0 0 0 0 0 -5.7791 1.4121 -0.3424 H 0 0 0 0 0 0 -3.6240 2.6171 -0.1431 H 0 0 0 0 0 0 -1.6837 -1.0676 1.0166 H 0 0 0 0 0 0 -3.8319 -2.2630 0.8087 H 0 0 0 0 0 0 -0.1315 -0.0054 -0.1619 H 0 0 0 0 0 0 1.1316 2.5452 0.4462 H 0 0 0 0 0 0 1.5587 -1.0796 -0.2842 H 0 0 0 0 0 0 5.8198 -0.7542 -0.7372 H 0 0 0 0 0 0 5.2852 -0.3923 0.8938 H 0 0 0 0 0 0 4.6780 1.2262 -1.6306 H 0 0 0 0 0 0 5.6956 1.7364 -0.3081 H 0 0 0 0 0 0 3.3655 2.7579 -0.2665 H 0 0 0 0 0 0 3.7962 1.9132 1.2057 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03292909 > 8.29269 > 6.38348e-05 > 1 > ZINC03292909-3312 $$$$ ZINC03292924 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8038 0.8091 0.4208 C 0 0 0 0 0 0 -3.5881 1.5134 0.3197 C 0 0 0 0 0 0 -2.4198 0.8659 -0.1380 C 0 0 0 0 0 0 -2.4926 -0.4941 -0.5224 C 0 0 0 0 0 0 -3.7082 -1.1988 -0.4201 C 0 0 0 0 0 0 -4.8657 -0.5520 0.0587 C 0 0 0 0 0 0 -6.1740 -1.3112 0.1617 C 0 0 0 0 0 0 -6.9983 -1.3193 -1.4547 S 0 0 0 0 0 0 -8.4072 -2.3811 -1.3560 C 0 0 0 0 0 0 -8.9284 -2.8038 -0.1139 C 0 0 0 0 0 0 -10.0547 -3.6499 -0.0756 C 0 0 0 0 0 0 -10.6626 -4.0729 -1.2733 C 0 0 0 0 0 0 -10.1458 -3.6486 -2.5121 C 0 0 0 0 0 0 -9.0201 -2.8026 -2.5525 C 0 0 0 0 0 0 -12.0401 -5.1084 -1.2217 Cl 0 0 0 0 0 0 -1.1374 1.6388 -0.2527 C 0 0 0 0 0 0 -1.1272 2.8502 -0.4740 O 0 0 0 0 0 0 -0.0148 0.9464 -0.0275 N 0 0 0 0 0 0 1.2254 1.5770 -0.0754 N 0 0 0 0 0 0 2.4305 0.9087 0.0822 C 0 0 0 0 0 0 2.5356 -0.4200 0.3135 C 0 0 0 0 0 0 3.8444 -1.0767 0.4753 C 0 0 0 0 0 0 3.9572 -2.2916 0.6171 O 0 0 0 0 0 0 5.0982 -0.2016 0.4909 C 0 0 0 0 0 0 4.9220 1.0387 -0.3995 C 0 0 0 0 0 0 3.6446 1.8198 -0.0474 C 0 0 0 0 0 0 -5.6896 1.3214 0.7680 H 0 0 0 0 0 0 -3.5516 2.5595 0.5915 H 0 0 0 0 0 0 -1.6258 -1.0057 -0.9146 H 0 0 0 0 0 0 -3.7559 -2.2347 -0.7244 H 0 0 0 0 0 0 -5.9818 -2.3355 0.4828 H 0 0 0 0 0 0 -6.8206 -0.8458 0.9062 H 0 0 0 0 0 0 -8.4846 -2.4868 0.8162 H 0 0 0 0 0 0 -10.4565 -3.9746 0.8730 H 0 0 0 0 0 0 -10.6136 -3.9718 -3.4304 H 0 0 0 0 0 0 -8.6248 -2.4766 -3.5036 H 0 0 0 0 0 0 -0.0239 -0.0315 0.2142 H 0 0 0 0 0 0 1.1849 2.5750 -0.2655 H 0 0 0 0 0 0 1.6695 -1.0571 0.3923 H 0 0 0 0 0 0 5.9520 -0.7924 0.1586 H 0 0 0 0 0 0 5.2946 0.0956 1.5210 H 0 0 0 0 0 0 4.8785 0.7257 -1.4441 H 0 0 0 0 0 0 5.7932 1.6885 -0.3122 H 0 0 0 0 0 0 3.4651 2.5975 -0.7918 H 0 0 0 0 0 0 3.7857 2.3275 0.9082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03292924 > 8.66822 > 0.000122963 > 1 > ZINC03292924-3313 $$$$ ZINC03292972 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 12.3309 -4.2543 2.2715 C 0 0 0 0 0 0 12.5818 -4.2974 0.8867 C 0 0 0 0 0 0 11.5661 -3.9495 -0.0238 C 0 0 0 0 0 0 10.3039 -3.5594 0.4618 C 0 0 0 0 0 0 10.0248 -3.5076 1.8591 C 0 0 0 0 0 0 11.0634 -3.8626 2.7460 C 0 0 0 0 0 0 8.7402 -3.1056 2.2046 N 0 0 0 0 0 0 8.0303 -2.8445 1.1023 C 0 0 0 0 0 0 8.8708 -3.0806 -0.4403 S 0 0 0 0 0 0 6.3480 -2.3275 1.1841 S 0 0 0 0 0 0 6.2691 -1.2775 -0.2946 C 0 0 0 0 0 0 4.9551 -0.5214 -0.3061 C 0 0 0 0 0 0 4.8894 0.7960 0.1915 C 0 0 0 0 0 0 3.6667 1.4952 0.1827 C 0 0 0 0 0 0 2.4936 0.8812 -0.3074 C 0 0 0 0 0 0 2.5667 -0.4370 -0.8163 C 0 0 0 0 0 0 3.7901 -1.1354 -0.8096 C 0 0 0 0 0 0 1.2014 1.6449 -0.3138 C 0 0 0 0 0 0 1.1717 2.8684 -0.4516 O 0 0 0 0 0 0 0.0964 0.9245 -0.0898 N 0 0 0 0 0 0 -1.1498 1.5425 -0.0323 N 0 0 0 0 0 0 -2.3480 0.8453 0.0131 C 0 0 0 0 0 0 -2.4394 -0.5043 0.0322 C 0 0 0 0 0 0 -3.7420 -1.1916 0.0705 C 0 0 0 0 0 0 -3.8389 -2.4131 0.1554 O 0 0 0 0 0 0 -5.0121 -0.3456 -0.0268 C 0 0 0 0 0 0 -4.8096 1.0382 0.6106 C 0 0 0 0 0 0 -3.5707 1.7532 0.0453 C 0 0 0 0 0 0 13.1103 -4.5220 2.9714 H 0 0 0 0 0 0 13.5561 -4.5994 0.5248 H 0 0 0 0 0 0 11.7489 -3.9811 -1.0881 H 0 0 0 0 0 0 10.8684 -3.8292 3.8070 H 0 0 0 0 0 0 6.3488 -1.8874 -1.1949 H 0 0 0 0 0 0 7.1039 -0.5754 -0.2948 H 0 0 0 0 0 0 5.7748 1.2753 0.5841 H 0 0 0 0 0 0 3.6259 2.5075 0.5609 H 0 0 0 0 0 0 1.6914 -0.9220 -1.2232 H 0 0 0 0 0 0 3.8337 -2.1459 -1.1905 H 0 0 0 0 0 0 0.1286 -0.0640 0.1035 H 0 0 0 0 0 0 -1.1214 2.5572 -0.0871 H 0 0 0 0 0 0 -1.5664 -1.1368 0.0152 H 0 0 0 0 0 0 -5.8327 -0.8737 0.4593 H 0 0 0 0 0 0 -5.2745 -0.2436 -1.0796 H 0 0 0 0 0 0 -4.6994 0.9220 1.6901 H 0 0 0 0 0 0 -5.6973 1.6530 0.4593 H 0 0 0 0 0 0 -3.3647 2.6564 0.6225 H 0 0 0 0 0 0 -3.7764 2.0747 -0.9771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03292972 > 4.78419 > 7.86131e-05 > 1 > ZINC03292972-3314 $$$$ ZINC03295151 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.9902 1.4252 3.4264 C 0 0 0 0 0 0 2.6095 1.5257 3.7208 C 0 0 0 0 0 0 1.6584 1.6058 2.6800 C 0 0 0 0 0 0 2.1232 1.5915 1.3505 C 0 0 0 0 0 0 3.4797 1.4796 1.0633 C 0 0 0 0 0 0 4.4389 1.3981 2.0875 C 0 0 0 0 0 0 3.7305 1.4449 -0.4225 C 0 0 0 0 0 0 2.3193 1.2434 -1.0281 C 0 0 0 0 0 0 1.3100 1.6496 0.0784 C 0 0 2 0 0 0 0.7002 3.0315 -0.1423 C 0 0 0 0 0 0 1.3367 4.0818 -0.2412 O 0 0 0 0 0 0 -0.6252 2.8962 -0.2030 N 0 0 0 0 0 0 -0.9976 1.6279 0.0098 C 0 0 0 0 0 0 -2.1492 1.2160 0.1133 O 0 0 0 0 0 0 0.0933 0.8665 0.1102 N 0 0 0 0 0 0 -1.5564 4.0199 -0.3085 C 0 0 0 0 0 0 -1.8976 4.3117 -1.7732 C 0 0 0 0 0 0 -1.5081 3.5527 -2.6608 O 0 0 0 0 0 0 -2.6135 5.4283 -1.9885 N 0 0 0 0 0 0 -3.0918 5.9640 -3.2151 C 0 0 0 0 0 0 -3.4369 7.3310 -3.2358 C 0 0 0 0 0 0 -3.9365 7.9285 -4.4091 C 0 0 0 0 0 0 -4.1102 7.1641 -5.5892 C 0 0 0 0 0 0 -3.7759 5.7962 -5.5593 C 0 0 0 0 0 0 -3.2762 5.1955 -4.3883 C 0 0 0 0 0 0 -4.5920 7.6582 -6.7830 O 0 0 0 0 0 0 -4.9470 8.9649 -6.9127 C 0 0 0 0 0 0 -5.9577 9.2946 -6.0700 F 0 0 0 0 0 0 -3.8955 9.7937 -6.6949 F 0 0 0 0 0 0 4.7072 1.3648 4.2323 H 0 0 0 0 0 0 2.2813 1.5406 4.7501 H 0 0 0 0 0 0 0.6038 1.6794 2.9022 H 0 0 0 0 0 0 5.4914 1.3143 1.8584 H 0 0 0 0 0 0 4.4194 0.6464 -0.6995 H 0 0 0 0 0 0 4.1575 2.3999 -0.7318 H 0 0 0 0 0 0 2.1917 0.1837 -1.2509 H 0 0 0 0 0 0 2.1859 1.7837 -1.9670 H 0 0 0 0 0 0 0.0680 -0.1195 0.3091 H 0 0 0 0 0 0 -2.4785 3.8046 0.2338 H 0 0 0 0 0 0 -1.1258 4.9121 0.1492 H 0 0 0 0 0 0 -2.7896 5.9896 -1.1713 H 0 0 0 0 0 0 -3.3151 7.9418 -2.3535 H 0 0 0 0 0 0 -4.1803 8.9795 -4.3792 H 0 0 0 0 0 0 -3.9073 5.1969 -6.4480 H 0 0 0 0 0 0 -3.0484 4.1403 -4.4141 H 0 0 0 0 0 0 -5.2959 9.1323 -7.9306 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03295151 > 9_R_15_10_4_8 > -25.5295 > 0.000101712 > 1 > 9_R_15_10_4_8 > 9_R_15_10_4_8 > ZINC03295151-3315 $$$$ ZINC03295152 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.8037 -0.3792 1.8275 C 0 0 0 0 0 0 2.9176 -1.4828 1.8216 C 0 0 0 0 0 0 1.6358 -1.3701 1.2399 C 0 0 0 0 0 0 1.2719 -0.1370 0.6650 C 0 0 0 0 0 0 2.1420 0.9482 0.6760 C 0 0 0 0 0 0 3.4205 0.8527 1.2524 C 0 0 0 0 0 0 1.5285 2.1579 0.0196 C 0 0 0 0 0 0 0.0379 1.7716 -0.1492 C 0 0 0 0 0 0 -0.0330 0.2277 -0.0021 C 0 0 1 0 0 0 -0.2058 -0.5120 -1.3255 C 0 0 0 0 0 0 0.4565 -0.3093 -2.3448 O 0 0 0 0 0 0 -1.2245 -1.3629 -1.1949 N 0 0 0 0 0 0 -1.8503 -1.1973 -0.0224 C 0 0 0 0 0 0 -2.8695 -1.7731 0.3464 O 0 0 0 0 0 0 -1.2114 -0.2610 0.6813 N 0 0 0 0 0 0 -1.7137 -2.2242 -2.2715 C 0 0 0 0 0 0 -1.0424 -3.5999 -2.2079 C 0 0 0 0 0 0 -0.4196 -3.9351 -1.2003 O 0 0 0 0 0 0 -1.1797 -4.3631 -3.3053 N 0 0 0 0 0 0 -0.6891 -5.6741 -3.5527 C 0 0 0 0 0 0 -0.5932 -6.0881 -4.8972 C 0 0 0 0 0 0 -0.1345 -7.3797 -5.2206 C 0 0 0 0 0 0 0.2312 -8.2911 -4.1995 C 0 0 0 0 0 0 0.1215 -7.8767 -2.8578 C 0 0 0 0 0 0 -0.3366 -6.5863 -2.5307 C 0 0 0 0 0 0 0.6891 -9.5736 -4.4163 O 0 0 0 0 0 0 0.8252 -10.0695 -5.6756 C 0 0 0 0 0 0 -0.3625 -10.1052 -6.3303 F 0 0 0 0 0 0 1.7152 -9.3502 -6.4039 F 0 0 0 0 0 0 4.7820 -0.4806 2.2744 H 0 0 0 0 0 0 3.2242 -2.4206 2.2619 H 0 0 0 0 0 0 0.9597 -2.2140 1.2274 H 0 0 0 0 0 0 4.0941 1.6973 1.2557 H 0 0 0 0 0 0 2.0057 2.3146 -0.9487 H 0 0 0 0 0 0 1.6593 3.0558 0.6242 H 0 0 0 0 0 0 -0.3850 2.1454 -1.0829 H 0 0 0 0 0 0 -0.5266 2.2314 0.6624 H 0 0 0 0 0 0 -1.4637 -0.0012 1.6200 H 0 0 0 0 0 0 -2.7944 -2.3565 -2.1973 H 0 0 0 0 0 0 -1.5209 -1.7648 -3.2423 H 0 0 0 0 0 0 -1.6478 -3.9214 -4.0796 H 0 0 0 0 0 0 -0.8624 -5.4168 -5.6993 H 0 0 0 0 0 0 -0.0711 -7.6494 -6.2637 H 0 0 0 0 0 0 0.3907 -8.5601 -2.0662 H 0 0 0 0 0 0 -0.4151 -6.3232 -1.4865 H 0 0 0 0 0 0 1.1985 -11.0904 -5.6100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03295152 > 9_S_15_10_4_8 > -25.5588 > 7.33863e-05 > 1 > 9_S_15_10_4_8 > 9_S_15_10_4_8 > ZINC03295152-3316 $$$$ ZINC03295189 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.8500 -12.0736 2.0214 C 0 0 0 0 0 0 6.9006 -10.8718 1.0952 C 0 0 0 0 0 0 8.0178 -10.6910 0.2551 C 0 0 0 0 0 0 8.0868 -9.5839 -0.6116 C 0 0 0 0 0 0 7.0411 -8.6363 -0.6541 C 0 0 0 0 0 0 5.9234 -8.8240 0.1905 C 0 0 0 0 0 0 5.8452 -9.9308 1.0625 C 0 0 0 0 0 0 4.6258 -10.0920 1.9526 C 0 0 0 0 0 0 7.1160 -7.4833 -1.5658 C 0 0 0 0 0 0 8.0099 -7.2649 -2.5907 C 0 0 0 0 0 0 7.7434 -5.7558 -3.4222 S 0 0 0 0 0 0 6.3971 -5.4571 -2.3330 C 0 0 0 0 0 0 6.1995 -6.4271 -1.4427 N 0 0 0 0 0 0 5.5378 -4.3433 -2.3034 N 0 0 0 0 0 0 5.5481 -3.2545 -3.0864 C 0 0 0 0 0 0 6.3504 -3.0639 -3.9972 O 0 0 0 0 0 0 4.4739 -2.2004 -2.8041 C 0 0 0 0 0 0 3.7091 -2.5715 -1.6594 O 0 0 0 0 0 0 2.7003 -1.7836 -1.2533 C 0 0 0 0 0 0 2.3842 -0.7394 -1.8234 O 0 0 0 0 0 0 2.0029 -2.3093 -0.0437 C 0 0 0 0 0 0 0.9012 -1.5955 0.4821 C 0 0 0 0 0 0 0.2180 -2.0627 1.6224 C 0 0 0 0 0 0 0.6314 -3.2527 2.2512 C 0 0 0 0 0 0 1.7263 -3.9715 1.7390 C 0 0 0 0 0 0 2.4096 -3.5048 0.5989 C 0 0 0 0 0 0 -0.0202 -3.7165 3.3546 O 0 0 0 0 0 0 6.7849 -11.7516 3.0608 H 0 0 0 0 0 0 5.9829 -12.6940 1.7945 H 0 0 0 0 0 0 7.7406 -12.6939 1.9189 H 0 0 0 0 0 0 8.8320 -11.4010 0.2708 H 0 0 0 0 0 0 8.9566 -9.4681 -1.2393 H 0 0 0 0 0 0 5.1138 -8.1094 0.1670 H 0 0 0 0 0 0 4.9170 -10.0893 3.0031 H 0 0 0 0 0 0 3.9121 -9.2816 1.8023 H 0 0 0 0 0 0 4.1157 -11.0305 1.7351 H 0 0 0 0 0 0 8.8135 -7.9061 -2.9147 H 0 0 0 0 0 0 4.8216 -4.3616 -1.5958 H 0 0 0 0 0 0 3.8324 -2.1099 -3.6827 H 0 0 0 0 0 0 4.9593 -1.2359 -2.6437 H 0 0 0 0 0 0 0.5732 -0.6802 0.0088 H 0 0 0 0 0 0 -0.6206 -1.4987 2.0034 H 0 0 0 0 0 0 2.0433 -4.8840 2.2234 H 0 0 0 0 0 0 3.2470 -4.0795 0.2330 H 0 0 0 0 0 0 -0.7386 -3.1688 3.6301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03295189 > -29.8092 > 6.40789e-05 > 1 > ZINC03295189-3317 $$$$ ZINC03297675 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.3660 1.9559 1.4468 C 0 0 0 0 0 0 7.1266 3.0498 1.9013 C 0 0 0 0 0 0 8.1708 3.5808 1.1132 C 0 0 0 0 0 0 8.4362 2.9886 -0.1413 C 0 0 0 0 0 0 7.6761 1.8961 -0.6006 C 0 0 0 0 0 0 6.6272 1.3713 0.1906 C 0 0 0 0 0 0 5.8193 0.2644 -0.1872 N 0 0 0 0 0 0 5.7159 -0.3801 -1.3643 C 0 0 0 0 0 0 6.3331 -0.0809 -2.3830 O 0 0 0 0 0 0 4.7282 -1.5484 -1.4100 C 0 0 0 0 0 0 4.4757 -2.0228 -0.0898 O 0 0 0 0 0 0 3.5865 -3.0108 0.0990 C 0 0 0 0 0 0 2.9368 -3.5222 -0.8124 O 0 0 0 0 0 0 3.4595 -3.4087 1.5291 C 0 0 0 0 0 0 4.3044 -2.8780 2.5346 C 0 0 0 0 0 0 4.1519 -3.2789 3.8766 C 0 0 0 0 0 0 3.1589 -4.2105 4.2308 C 0 0 0 0 0 0 2.3128 -4.7470 3.2342 C 0 0 0 0 0 0 2.4672 -4.3472 1.8925 C 0 0 0 0 0 0 1.3614 -5.6359 3.5562 N 0 0 0 0 0 0 2.9957 -4.6895 5.8845 Cl 0 0 0 0 0 0 8.8996 4.6332 1.5566 N 0 0 0 0 0 0 10.3059 4.8464 1.2086 C 0 0 0 0 0 0 10.4672 6.0789 0.3041 C 0 0 0 0 0 0 9.8668 7.3238 0.9752 C 0 0 0 0 0 0 8.4123 7.0508 1.3897 C 0 0 0 0 0 0 8.3055 5.7789 2.2495 C 0 0 0 0 0 0 5.5784 1.5740 2.0790 H 0 0 0 0 0 0 6.9113 3.4650 2.8739 H 0 0 0 0 0 0 9.2163 3.3760 -0.7784 H 0 0 0 0 0 0 7.9253 1.4817 -1.5651 H 0 0 0 0 0 0 5.2107 -0.1058 0.5261 H 0 0 0 0 0 0 5.1446 -2.3467 -2.0273 H 0 0 0 0 0 0 3.8063 -1.2058 -1.8836 H 0 0 0 0 0 0 5.0812 -2.1674 2.2928 H 0 0 0 0 0 0 4.7995 -2.8749 4.6406 H 0 0 0 0 0 0 1.8172 -4.7573 1.1320 H 0 0 0 0 0 0 0.8920 -6.1832 2.8503 H 0 0 0 0 0 0 1.3413 -6.0060 4.4978 H 0 0 0 0 0 0 10.8715 4.9915 2.1301 H 0 0 0 0 0 0 10.7381 3.9642 0.7353 H 0 0 0 0 0 0 9.9726 5.8993 -0.6513 H 0 0 0 0 0 0 11.5219 6.2443 0.0818 H 0 0 0 0 0 0 9.9152 8.1791 0.3009 H 0 0 0 0 0 0 10.4548 7.5836 1.8561 H 0 0 0 0 0 0 7.7941 6.9358 0.4982 H 0 0 0 0 0 0 8.0110 7.9053 1.9354 H 0 0 0 0 0 0 7.2564 5.6042 2.4875 H 0 0 0 0 0 0 8.8193 5.9236 3.2010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03297675 > -5.26268 > 0.000103157 > 1 > ZINC03297675-3318 $$$$ ZINC03298770 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1616 8.5159 7.0365 C 0 0 0 0 0 0 1.9389 7.5872 7.0731 C 0 0 0 0 0 0 0.6495 8.3566 7.3964 C 0 0 0 0 0 0 1.8044 6.7912 5.7822 C 0 0 0 0 0 0 1.9015 5.3846 5.8051 C 0 0 0 0 0 0 1.7771 4.6400 4.6164 C 0 0 0 0 0 0 1.5450 5.2940 3.3829 C 0 0 0 0 0 0 1.4606 6.7023 3.3622 C 0 0 0 0 0 0 1.5849 7.4453 4.5517 C 0 0 0 0 0 0 1.4289 4.6162 2.1384 N 0 0 0 0 0 0 1.1472 3.3252 1.8947 C 0 0 0 0 0 0 0.9061 2.4861 2.7628 O 0 0 0 0 0 0 1.1115 2.9288 0.4152 C 0 0 0 0 0 0 0.9752 1.4792 0.2655 N 0 0 0 0 0 0 2.0044 0.6413 0.1320 C 0 0 0 0 0 0 3.1925 0.9555 0.1859 O 0 0 0 0 0 0 1.4684 -0.7749 -0.1217 C 0 0 2 0 0 0 0.0494 -0.4511 -0.0555 N 0 0 0 0 0 0 -0.1897 0.8515 0.0919 C 0 0 0 0 0 0 -1.3032 1.3666 0.0621 O 0 0 0 0 0 0 1.7756 -1.7434 1.0426 C 0 0 0 0 0 0 1.9029 -1.2931 -1.5203 C 0 0 0 0 0 0 0.9361 -1.3894 -2.5598 C 0 0 0 0 0 0 1.2755 -1.8443 -3.8469 C 0 0 0 0 0 0 2.5966 -2.2189 -4.1327 C 0 0 0 0 0 0 3.5705 -2.1367 -3.1248 C 0 0 0 0 0 0 3.2423 -1.6829 -1.8315 C 0 0 0 0 0 0 4.5435 -1.6481 -0.6951 Cl 0 0 0 0 0 0 3.2863 9.0390 7.9848 H 0 0 0 0 0 0 4.0747 7.9489 6.8514 H 0 0 0 0 0 0 3.0745 9.2686 6.2529 H 0 0 0 0 0 0 2.1001 6.8765 7.8854 H 0 0 0 0 0 0 -0.2013 7.6777 7.4635 H 0 0 0 0 0 0 0.7310 8.8766 8.3511 H 0 0 0 0 0 0 0.4201 9.1005 6.6334 H 0 0 0 0 0 0 2.0750 4.8633 6.7351 H 0 0 0 0 0 0 1.8720 3.5662 4.6766 H 0 0 0 0 0 0 1.2924 7.2291 2.4346 H 0 0 0 0 0 0 1.5109 8.5221 4.5156 H 0 0 0 0 0 0 1.5359 5.1947 1.3219 H 0 0 0 0 0 0 2.0224 3.2764 -0.0751 H 0 0 0 0 0 0 0.2802 3.4432 -0.0694 H 0 0 0 0 0 0 -0.6829 -1.1295 -0.1808 H 0 0 0 0 0 0 1.3549 -2.7312 0.8556 H 0 0 0 0 0 0 2.8392 -1.8670 1.2293 H 0 0 0 0 0 0 1.3536 -1.3778 1.9802 H 0 0 0 0 0 0 -0.0948 -1.1114 -2.4031 H 0 0 0 0 0 0 0.5193 -1.9042 -4.6171 H 0 0 0 0 0 0 2.8638 -2.5685 -5.1196 H 0 0 0 0 0 0 4.5883 -2.4263 -3.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03298770 > 17_S_18_15_22_21 > -31.5387 > 8.93545e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03298770-3319 $$$$ ZINC03298772 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3705 -1.0018 0.9370 C 0 0 0 0 0 0 -1.2746 -1.3675 -0.0751 C 0 0 0 0 0 0 -1.8463 -1.5576 -1.4879 C 0 0 0 0 0 0 -0.1434 -0.3484 -0.0641 C 0 0 0 0 0 0 1.1606 -0.7408 0.3014 C 0 0 0 0 0 0 2.2096 0.1985 0.3138 C 0 0 0 0 0 0 1.9721 1.5461 -0.0305 C 0 0 0 0 0 0 0.6652 1.9361 -0.4087 C 0 0 0 0 0 0 -0.3825 0.9956 -0.4208 C 0 0 0 0 0 0 3.0863 2.4292 -0.0128 N 0 0 0 0 0 0 3.1078 3.7721 0.0303 C 0 0 0 0 0 0 2.1067 4.4856 0.0935 O 0 0 0 0 0 0 4.5012 4.4079 0.0243 C 0 0 0 0 0 0 4.4101 5.8553 -0.1745 N 0 0 0 0 0 0 4.5067 6.4545 -1.3622 C 0 0 0 0 0 0 4.6998 5.8871 -2.4366 O 0 0 0 0 0 0 4.4135 7.9734 -1.1646 C 0 0 1 0 0 0 4.4908 7.9694 0.2900 N 0 0 0 0 0 0 4.4374 6.7470 0.8188 C 0 0 0 0 0 0 4.4668 6.5051 2.0216 O 0 0 0 0 0 0 5.6543 8.7277 -1.6931 C 0 0 0 0 0 0 3.0599 8.5169 -1.6969 C 0 0 0 0 0 0 2.0717 8.9565 -0.7729 C 0 0 0 0 0 0 0.8249 9.4478 -1.2008 C 0 0 0 0 0 0 0.5302 9.5158 -2.5704 C 0 0 0 0 0 0 1.4882 9.0903 -3.5045 C 0 0 0 0 0 0 2.7401 8.5956 -3.0873 C 0 0 0 0 0 0 3.8200 8.1185 -4.3492 Cl 0 0 0 0 0 0 -3.1490 -1.7642 0.9668 H 0 0 0 0 0 0 -1.9575 -0.9137 1.9425 H 0 0 0 0 0 0 -2.8470 -0.0526 0.6912 H 0 0 0 0 0 0 -0.8596 -2.3278 0.2350 H 0 0 0 0 0 0 -1.0653 -1.8605 -2.1861 H 0 0 0 0 0 0 -2.6160 -2.3294 -1.5003 H 0 0 0 0 0 0 -2.2932 -0.6394 -1.8696 H 0 0 0 0 0 0 1.3645 -1.7657 0.5749 H 0 0 0 0 0 0 3.1985 -0.1293 0.5982 H 0 0 0 0 0 0 0.4414 2.9507 -0.7023 H 0 0 0 0 0 0 -1.3730 1.3146 -0.7094 H 0 0 0 0 0 0 3.9884 1.9837 0.0066 H 0 0 0 0 0 0 4.9965 4.1798 0.9695 H 0 0 0 0 0 0 5.1058 3.9524 -0.7617 H 0 0 0 0 0 0 4.5242 8.8053 0.8490 H 0 0 0 0 0 0 6.5685 8.3652 -1.2212 H 0 0 0 0 0 0 5.8050 8.6072 -2.7628 H 0 0 0 0 0 0 5.5801 9.7960 -1.4901 H 0 0 0 0 0 0 2.2355 8.9185 0.2930 H 0 0 0 0 0 0 0.0912 9.7673 -0.4740 H 0 0 0 0 0 0 -0.4271 9.8890 -2.9046 H 0 0 0 0 0 0 1.2622 9.1407 -4.5596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03298772 > 17_R_18_15_22_21 > -31.8559 > 6.84147e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03298772-3320 $$$$ ZINC03298932 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.8503 -8.5704 -4.1659 C 0 0 0 0 0 0 -5.6177 -9.2048 -3.9188 C 0 0 0 0 0 0 -4.9970 -9.0741 -2.6613 C 0 0 0 0 0 0 -5.6074 -8.3076 -1.6457 C 0 0 0 0 0 0 -6.8417 -7.6714 -1.8979 C 0 0 0 0 0 0 -7.4614 -7.8029 -3.1557 C 0 0 0 0 0 0 -4.9378 -8.1662 -0.2872 C 0 0 0 0 0 0 -4.0082 -7.0417 -0.0950 N 0 0 0 0 0 0 -3.3501 -6.8470 1.1393 C 0 0 0 0 0 0 -3.4402 -7.6120 2.3193 C 0 0 0 0 0 0 -2.6715 -7.2041 3.4332 C 0 0 0 0 0 0 -1.8386 -6.0606 3.3590 C 0 0 0 0 0 0 -1.7603 -5.3048 2.1675 C 0 0 0 0 0 0 -2.5323 -5.7266 1.0696 C 0 0 0 0 0 0 -2.6639 -5.1721 -0.2615 C 0 0 0 0 0 0 -2.0518 -4.1220 -0.7011 N 0 0 0 0 0 0 -2.2735 -3.7067 -1.9846 N 0 0 0 0 0 0 -1.7106 -2.6244 -2.5726 C 0 0 0 0 0 0 -2.0651 -2.2025 -4.1383 S 0 0 0 0 0 0 -0.8668 -1.9707 -1.7380 N 0 0 0 0 0 0 -0.1313 -0.7551 -2.0543 C 0 0 0 0 0 0 1.0035 -0.5817 -1.0394 C 0 0 1 0 0 0 1.7216 -1.3973 -1.1415 H 0 0 0 0 0 0 1.7414 0.7508 -1.1482 C 0 0 0 0 0 0 2.2306 0.9471 0.2697 C 0 0 0 0 0 0 1.0496 0.4193 1.0771 C 0 0 0 0 0 0 0.4896 -0.6300 0.2921 O 0 0 0 0 0 0 -3.6309 -6.0680 -0.9621 C 0 0 0 0 0 0 -3.9925 -5.9085 -2.1297 O 0 0 0 0 0 0 -7.3225 -8.6649 -5.1329 H 0 0 0 0 0 0 -5.1443 -9.7854 -4.6970 H 0 0 0 0 0 0 -4.0464 -9.5555 -2.4848 H 0 0 0 0 0 0 -7.3127 -7.0717 -1.1329 H 0 0 0 0 0 0 -8.4020 -7.3082 -3.3487 H 0 0 0 0 0 0 -4.4011 -9.0920 -0.0770 H 0 0 0 0 0 0 -5.7202 -8.0948 0.4691 H 0 0 0 0 0 0 -4.0739 -8.4851 2.3822 H 0 0 0 0 0 0 -2.7198 -7.7709 4.3525 H 0 0 0 0 0 0 -1.2582 -5.7632 4.2211 H 0 0 0 0 0 0 -1.1288 -4.4301 2.0992 H 0 0 0 0 0 0 -2.9290 -4.2741 -2.5233 H 0 0 0 0 0 0 -0.7722 -2.3256 -0.7966 H 0 0 0 0 0 0 -0.8185 0.0908 -2.0159 H 0 0 0 0 0 0 0.2806 -0.7988 -3.0635 H 0 0 0 0 0 0 2.5461 0.7317 -1.8837 H 0 0 0 0 0 0 1.0517 1.5523 -1.4172 H 0 0 0 0 0 0 2.4767 1.9836 0.5024 H 0 0 0 0 0 0 3.1145 0.3344 0.4522 H 0 0 0 0 0 0 0.2966 1.1984 1.2037 H 0 0 0 0 0 0 1.3421 0.0674 2.0668 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 28 29 2 0 0 0 M END > ZINC03298932 > 22_R_27_21_24_23 > 43.6174 > 0.000125842 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC03298932-3321 $$$$ ZINC03300226 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 12.0426 -4.5805 6.8761 C 0 0 0 0 0 0 13.1803 -5.2042 7.4273 C 0 0 0 0 0 0 13.1787 -5.6144 8.7736 C 0 0 0 0 0 0 12.0409 -5.3967 9.5722 C 0 0 0 0 0 0 10.9026 -4.7733 9.0228 C 0 0 0 0 0 0 10.8881 -4.3711 7.6685 C 0 0 0 0 0 0 9.6706 -3.6932 7.1072 C 0 0 0 0 0 0 8.9163 -3.0349 7.8193 O 0 0 0 0 0 0 9.4302 -3.9078 5.8143 N 0 0 0 0 0 0 8.2885 -3.3616 5.1007 C 0 0 0 0 0 0 8.3708 -3.7624 3.6306 C 0 0 0 0 0 0 9.3015 -4.4434 3.1958 O 0 0 0 0 0 0 7.3449 -3.2971 2.9109 O 0 0 0 0 0 0 7.2882 -3.5901 1.5151 C 0 0 0 0 0 0 6.0412 -2.9623 0.8832 C 0 0 0 0 0 0 5.8895 -3.0404 -0.3330 O 0 0 0 0 0 0 5.1857 -2.3483 1.7211 N 0 0 0 0 0 0 3.9609 -1.6769 1.4527 C 0 0 0 0 0 0 3.2353 -1.8149 0.2335 C 0 0 0 0 0 0 2.0142 -1.1312 0.0341 C 0 0 0 0 0 0 1.5381 -0.3200 1.0742 C 0 0 0 0 0 0 2.2284 -0.1878 2.2595 C 0 0 0 0 0 0 3.4426 -0.8552 2.4843 C 0 0 0 0 0 0 1.5512 0.6448 3.0902 O 0 0 0 0 0 0 0.4024 1.0399 2.3843 C 0 0 0 0 0 0 0.4052 0.4248 1.1215 O 0 0 0 0 0 0 14.7157 -6.4557 9.5136 Br 0 0 0 0 0 0 12.0724 -4.2577 5.8455 H 0 0 0 0 0 0 14.0599 -5.3648 6.8211 H 0 0 0 0 0 0 12.0442 -5.7053 10.6074 H 0 0 0 0 0 0 10.0342 -4.6018 9.6441 H 0 0 0 0 0 0 10.0552 -4.4920 5.2767 H 0 0 0 0 0 0 8.2807 -2.2745 5.1873 H 0 0 0 0 0 0 7.3632 -3.7398 5.5365 H 0 0 0 0 0 0 7.2577 -4.6688 1.3505 H 0 0 0 0 0 0 8.1723 -3.2012 1.0062 H 0 0 0 0 0 0 5.5025 -2.3358 2.6787 H 0 0 0 0 0 0 3.5903 -2.4470 -0.5663 H 0 0 0 0 0 0 1.4621 -1.2309 -0.8884 H 0 0 0 0 0 0 3.9564 -0.7283 3.4253 H 0 0 0 0 0 0 0.4016 2.1239 2.2628 H 0 0 0 0 0 0 -0.4890 0.7386 2.9359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03300226 > -15.1731 > 0.000121349 > 1 > ZINC03300226-3322 $$$$ ZINC03301905 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.2359 -7.8674 1.3091 C 0 0 0 0 0 0 7.3224 -6.8859 0.5977 C 0 0 0 0 0 0 6.1591 -6.4186 1.2422 C 0 0 0 0 0 0 5.2970 -5.5054 0.5900 C 0 0 0 0 0 0 5.6012 -5.0485 -0.7116 C 0 0 0 0 0 0 6.7728 -5.5212 -1.3513 C 0 0 0 0 0 0 7.6265 -6.4335 -0.7039 C 0 0 0 0 0 0 9.0445 -6.9815 -1.5248 Cl 0 0 0 0 0 0 4.7194 -4.1515 -1.2847 O 0 0 0 0 0 0 4.9149 -3.7960 -2.6462 C 0 0 0 0 0 0 4.1124 -4.9797 1.1647 N 0 0 0 0 0 0 3.4485 -5.3061 2.2867 C 0 0 0 0 0 0 3.7985 -6.1801 3.0764 O 0 0 0 0 0 0 2.1605 -4.5211 2.5585 C 0 0 0 0 0 0 2.0812 -3.4124 1.6678 O 0 0 0 0 0 0 0.9817 -2.6519 1.6268 C 0 0 0 0 0 0 -0.0165 -2.8402 2.3215 O 0 0 0 0 0 0 1.1175 -1.5670 0.6395 C 0 0 0 0 0 0 0.0934 -0.7161 0.4209 C 0 0 0 0 0 0 0.2128 0.3616 -0.5613 C 0 0 0 0 0 0 -0.7170 1.1367 -0.7820 O 0 0 0 0 0 0 1.5154 0.4522 -1.2607 C 0 0 0 0 0 0 1.7620 1.4589 -2.2202 C 0 0 0 0 0 0 3.0130 1.5290 -2.8643 C 0 0 0 0 0 0 4.0197 0.5958 -2.5493 C 0 0 0 0 0 0 3.7748 -0.4088 -1.5931 C 0 0 0 0 0 0 2.5242 -0.4876 -0.9490 C 0 0 0 0 0 0 2.3213 -1.4863 -0.0264 O 0 0 0 0 0 0 8.3203 -8.7908 0.7355 H 0 0 0 0 0 0 9.2333 -7.4422 1.4244 H 0 0 0 0 0 0 7.8599 -8.1199 2.3009 H 0 0 0 0 0 0 5.9469 -6.7693 2.2404 H 0 0 0 0 0 0 7.0454 -5.1973 -2.3432 H 0 0 0 0 0 0 4.9194 -4.6742 -3.2935 H 0 0 0 0 0 0 4.0966 -3.1536 -2.9716 H 0 0 0 0 0 0 5.8437 -3.2406 -2.7825 H 0 0 0 0 0 0 3.6715 -4.2526 0.6168 H 0 0 0 0 0 0 2.1577 -4.1768 3.5940 H 0 0 0 0 0 0 1.3095 -5.1914 2.4248 H 0 0 0 0 0 0 -0.8403 -0.8050 0.9569 H 0 0 0 0 0 0 0.9922 2.1794 -2.4608 H 0 0 0 0 0 0 3.2002 2.3013 -3.5970 H 0 0 0 0 0 0 4.9809 0.6525 -3.0396 H 0 0 0 0 0 0 4.5486 -1.1221 -1.3486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03301905 > -25.7896 > 6.99762e-05 > 1 > ZINC03301905-3323 $$$$ ZINC03302377 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3864 9.5962 -3.2368 C 0 0 0 0 0 0 5.1468 8.3461 -2.6068 O 0 0 0 0 0 0 6.2128 7.5128 -2.3277 C 0 0 0 0 0 0 7.5450 7.8454 -2.6935 C 0 0 0 0 0 0 8.6163 6.9766 -2.4152 C 0 0 0 0 0 0 8.3681 5.7536 -1.7618 C 0 0 0 0 0 0 7.0572 5.4123 -1.3931 C 0 0 0 0 0 0 5.9650 6.2757 -1.6645 C 0 0 0 0 0 0 4.5853 5.8614 -1.2399 C 0 0 0 0 0 0 3.5958 6.5952 -1.2210 O 0 0 0 0 0 0 4.5240 4.5737 -0.8697 O 0 0 0 0 0 0 3.2922 4.0197 -0.4240 C 0 0 0 0 0 0 3.5032 2.5609 0.0136 C 0 0 0 0 0 0 4.6471 2.2192 0.3252 O 0 0 0 0 0 0 2.4312 1.7157 0.0629 N 0 0 0 0 0 0 1.0607 2.2520 0.1705 C 0 0 0 0 0 0 0.3447 1.6505 1.3842 C 0 0 0 0 0 0 0.2616 0.1278 1.2804 C 0 0 0 0 0 0 1.5277 -0.5036 0.7277 C 0 0 0 0 0 0 2.5619 0.2784 0.1387 C 0 0 0 0 0 0 3.6796 -0.4040 -0.4125 C 0 0 0 0 0 0 3.7868 -1.8051 -0.3429 C 0 0 0 0 0 0 2.7706 -2.5591 0.2658 C 0 0 0 0 0 0 1.6427 -1.9081 0.7930 C 0 0 0 0 0 0 9.6634 4.6667 -1.3983 Cl 0 0 0 0 0 0 9.8667 7.3144 -2.7727 N 0 0 0 0 0 0 4.4398 10.1230 -3.3559 H 0 0 0 0 0 0 6.0404 10.2286 -2.6350 H 0 0 0 0 0 0 5.8169 9.4666 -4.2306 H 0 0 0 0 0 0 7.7670 8.7703 -3.2012 H 0 0 0 0 0 0 6.9116 4.4687 -0.8870 H 0 0 0 0 0 0 2.5660 4.0656 -1.2377 H 0 0 0 0 0 0 2.9086 4.5924 0.4224 H 0 0 0 0 0 0 0.5209 2.0014 -0.7440 H 0 0 0 0 0 0 1.0006 3.3342 0.2703 H 0 0 0 0 0 0 -0.6530 2.0745 1.5037 H 0 0 0 0 0 0 0.9022 1.9161 2.2839 H 0 0 0 0 0 0 -0.5573 -0.1460 0.6139 H 0 0 0 0 0 0 0.0285 -0.3019 2.2556 H 0 0 0 0 0 0 4.4783 0.1314 -0.9043 H 0 0 0 0 0 0 4.6518 -2.2998 -0.7602 H 0 0 0 0 0 0 2.8519 -3.6351 0.3196 H 0 0 0 0 0 0 0.8571 -2.4959 1.2455 H 0 0 0 0 0 0 10.6302 6.7288 -2.4583 H 0 0 0 0 0 0 10.1067 8.2599 -3.0288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03302377 > 42.5921 > 8.66524e-05 > 1 > ZINC03302377-3324 $$$$ ZINC03302782 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.7640 -4.9418 2.2952 C 0 0 0 0 0 0 3.2099 -4.3295 0.9978 C 0 0 1 0 0 0 2.2009 -4.7227 0.8549 H 0 0 0 0 0 0 3.1279 -2.7877 1.0559 C 0 0 0 0 0 0 3.7679 -2.1686 1.9044 O 0 0 0 0 0 0 2.3354 -2.2107 0.1360 N 0 0 0 0 0 0 2.0384 -0.8395 -0.0833 C 0 0 0 0 0 0 2.2431 0.1767 0.8790 C 0 0 0 0 0 0 1.9048 1.5125 0.5889 C 0 0 0 0 0 0 1.3548 1.8579 -0.6685 C 0 0 0 0 0 0 1.1338 0.8384 -1.6177 C 0 0 0 0 0 0 1.4726 -0.4968 -1.3281 C 0 0 0 0 0 0 0.9693 3.1784 -1.0306 N 0 0 0 0 0 0 1.3101 4.3519 -0.4704 C 0 0 0 0 0 0 2.0671 4.4836 0.4866 O 0 0 0 0 0 0 0.7041 5.5921 -1.1131 C 0 0 0 0 0 0 4.0566 -4.7529 -0.0720 O 0 0 0 0 0 0 3.6291 -4.7665 -1.3506 C 0 0 0 0 0 0 2.5254 -4.3754 -1.7378 O 0 0 0 0 0 0 4.6769 -5.3070 -2.3194 C 0 0 0 0 0 0 4.9906 -6.6448 -1.9602 O 0 0 0 0 0 0 5.9614 -7.3015 -2.6850 C 0 0 0 0 0 0 6.6347 -6.7320 -3.7961 C 0 0 0 0 0 0 7.6177 -7.4656 -4.4892 C 0 0 0 0 0 0 7.9403 -8.7738 -4.0839 C 0 0 0 0 0 0 7.2770 -9.3476 -2.9835 C 0 0 0 0 0 0 6.2939 -8.6171 -2.2885 C 0 0 0 0 0 0 5.4974 -9.3491 -0.9418 Cl 0 0 0 0 0 0 3.7595 -6.0306 2.2465 H 0 0 0 0 0 0 4.7906 -4.6212 2.4767 H 0 0 0 0 0 0 3.1668 -4.6438 3.1576 H 0 0 0 0 0 0 1.9745 -2.8588 -0.5543 H 0 0 0 0 0 0 2.6517 -0.0413 1.8542 H 0 0 0 0 0 0 2.0704 2.2530 1.3569 H 0 0 0 0 0 0 0.7064 1.0700 -2.5820 H 0 0 0 0 0 0 1.2971 -1.2570 -2.0757 H 0 0 0 0 0 0 0.3871 3.2501 -1.8485 H 0 0 0 0 0 0 -0.3845 5.5444 -1.0895 H 0 0 0 0 0 0 1.0155 6.4877 -0.5743 H 0 0 0 0 0 0 1.0336 5.6877 -2.1475 H 0 0 0 0 0 0 4.2843 -5.2679 -3.3360 H 0 0 0 0 0 0 5.5657 -4.6775 -2.2659 H 0 0 0 0 0 0 6.4157 -5.7327 -4.1391 H 0 0 0 0 0 0 8.1255 -7.0227 -5.3342 H 0 0 0 0 0 0 8.6945 -9.3369 -4.6149 H 0 0 0 0 0 0 7.5201 -10.3514 -2.6676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03302782 > 2_S_17_4_1_3 > -3.95054 > 9.81919e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03302782-3325 $$$$ ZINC03302784 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -7.1784 5.9678 2.9085 C 0 0 0 0 0 0 -6.4506 5.7519 1.5709 C 0 0 2 0 0 0 -7.1030 5.1471 0.9371 H 0 0 0 0 0 0 -5.1075 5.0069 1.7380 C 0 0 0 0 0 0 -4.5778 4.9312 2.8463 O 0 0 0 0 0 0 -4.5890 4.4767 0.6168 N 0 0 0 0 0 0 -3.3867 3.7456 0.4292 C 0 0 0 0 0 0 -2.8776 3.6685 -0.8829 C 0 0 0 0 0 0 -1.6982 2.9495 -1.1546 C 0 0 0 0 0 0 -1.0126 2.2790 -0.1138 C 0 0 0 0 0 0 -1.5251 2.3547 1.1981 C 0 0 0 0 0 0 -2.7043 3.0738 1.4700 C 0 0 0 0 0 0 0.1923 1.5458 -0.2986 N 0 0 0 0 0 0 0.7516 1.0893 -1.4325 C 0 0 0 0 0 0 0.2786 1.2247 -2.5572 O 0 0 0 0 0 0 2.0645 0.3366 -1.2654 C 0 0 0 0 0 0 -6.2469 7.0371 0.9816 O 0 0 0 0 0 0 -6.0563 7.1841 -0.3451 C 0 0 0 0 0 0 -5.9742 6.2615 -1.1589 O 0 0 0 0 0 0 -5.9187 8.6442 -0.7673 C 0 0 0 0 0 0 -7.0907 9.3489 -0.3835 O 0 0 0 0 0 0 -7.1456 10.7029 -0.6340 C 0 0 0 0 0 0 -6.1218 11.4218 -1.3027 C 0 0 0 0 0 0 -6.2488 12.8074 -1.5239 C 0 0 0 0 0 0 -7.3963 13.4915 -1.0824 C 0 0 0 0 0 0 -8.4177 12.7866 -0.4190 C 0 0 0 0 0 0 -8.2939 11.4016 -0.1963 C 0 0 0 0 0 0 -9.5645 10.5646 0.6214 Cl 0 0 0 0 0 0 -8.1447 6.4475 2.7540 H 0 0 0 0 0 0 -7.3539 5.0202 3.4186 H 0 0 0 0 0 0 -6.5956 6.6018 3.5779 H 0 0 0 0 0 0 -5.0923 4.7266 -0.2269 H 0 0 0 0 0 0 -3.3825 4.1680 -1.6972 H 0 0 0 0 0 0 -1.3377 2.9342 -2.1719 H 0 0 0 0 0 0 -1.0243 1.8549 2.0140 H 0 0 0 0 0 0 -3.0699 3.0906 2.4857 H 0 0 0 0 0 0 0.6806 1.3004 0.5470 H 0 0 0 0 0 0 1.9190 -0.5586 -0.6610 H 0 0 0 0 0 0 2.4514 0.0297 -2.2378 H 0 0 0 0 0 0 2.8124 0.9696 -0.7881 H 0 0 0 0 0 0 -5.0395 9.0710 -0.2837 H 0 0 0 0 0 0 -5.7803 8.6958 -1.8477 H 0 0 0 0 0 0 -5.2275 10.9342 -1.6585 H 0 0 0 0 0 0 -5.4633 13.3463 -2.0344 H 0 0 0 0 0 0 -7.4943 14.5543 -1.2518 H 0 0 0 0 0 0 -9.3010 13.3060 -0.0779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03302784 > 2_R_17_4_1_3 > -4.91884 > 8.51769e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03302784-3326 $$$$ ZINC03303039 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.6190 2.1201 1.0570 C 0 0 0 0 0 0 3.2566 2.3900 0.7582 O 0 0 0 0 0 0 2.3909 1.3212 0.6304 C 0 0 0 0 0 0 2.7828 -0.0327 0.7794 C 0 0 0 0 0 0 1.8399 -1.0673 0.6344 C 0 0 0 0 0 0 0.4995 -0.7636 0.3402 C 0 0 0 0 0 0 0.0984 0.5762 0.1898 C 0 0 0 0 0 0 1.0418 1.6235 0.3336 C 0 0 0 0 0 0 0.7384 3.0062 0.2023 N 0 0 0 0 0 0 -0.4180 3.6241 -0.0826 C 0 0 0 0 0 0 -1.4839 3.0474 -0.2963 O 0 0 0 0 0 0 -0.3459 5.1534 -0.1365 C 0 0 0 0 0 0 -1.6716 5.7344 -0.3501 N 0 0 0 0 0 0 -2.1481 6.0983 -1.5407 C 0 0 0 0 0 0 -1.5894 5.9761 -2.6299 O 0 0 0 0 0 0 -3.5043 6.7540 -1.3504 C 0 0 2 0 0 0 -3.4738 7.7936 -1.6782 H 0 0 0 0 0 0 -3.5689 6.6817 0.0988 N 0 0 0 0 0 0 -2.4835 6.1256 0.6375 C 0 0 0 0 0 0 -2.2744 6.0129 1.8416 O 0 0 0 0 0 0 -4.6596 5.9778 -2.0099 C 0 0 0 0 0 0 -6.0350 6.4040 -1.5952 C 0 0 0 0 0 0 -6.8872 5.6767 -0.8381 C 0 0 0 0 0 0 -8.0525 6.3900 -0.6409 N 0 0 0 0 0 0 -8.8301 6.0288 -0.1063 H 0 0 0 0 0 0 -8.0128 7.6184 -1.2661 C 0 0 0 0 0 0 -6.7283 7.6554 -1.8896 C 0 0 0 0 0 0 -6.4041 8.8227 -2.6210 C 0 0 0 0 0 0 -7.3112 9.8977 -2.7240 C 0 0 0 0 0 0 -8.5701 9.8294 -2.0954 C 0 0 0 0 0 0 -8.9260 8.6830 -1.3614 C 0 0 0 0 0 0 -0.6501 -2.0373 0.1650 Cl 0 0 0 0 0 0 5.0886 1.5227 0.2742 H 0 0 0 0 0 0 5.1659 3.0605 1.1249 H 0 0 0 0 0 0 4.7239 1.6091 2.0151 H 0 0 0 0 0 0 3.8012 -0.3074 1.0055 H 0 0 0 0 0 0 2.1428 -2.0978 0.7489 H 0 0 0 0 0 0 -0.9390 0.7673 -0.0348 H 0 0 0 0 0 0 1.5389 3.6027 0.3503 H 0 0 0 0 0 0 0.0852 5.5265 0.7940 H 0 0 0 0 0 0 0.3350 5.4487 -0.9364 H 0 0 0 0 0 0 -4.3391 7.0377 0.6429 H 0 0 0 0 0 0 -4.5897 6.0736 -3.0942 H 0 0 0 0 0 0 -4.5544 4.9114 -1.8002 H 0 0 0 0 0 0 -6.6673 4.6912 -0.4507 H 0 0 0 0 0 0 -5.4445 8.8878 -3.1114 H 0 0 0 0 0 0 -7.0396 10.7773 -3.2899 H 0 0 0 0 0 0 -9.2622 10.6547 -2.1779 H 0 0 0 0 0 0 -9.8901 8.6246 -0.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03303039 > 16_R_18_14_21_17 > -46.8676 > 7.7857e-05 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC03303039-3327 $$$$ ZINC03303041 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.0595 -9.8729 -0.9662 C 0 0 0 0 0 0 3.7247 -8.5222 -0.6804 O 0 0 0 0 0 0 3.0631 -8.2483 0.5009 C 0 0 0 0 0 0 2.6963 -9.2382 1.4467 C 0 0 0 0 0 0 2.0220 -8.8791 2.6286 C 0 0 0 0 0 0 1.7068 -7.5325 2.8791 C 0 0 0 0 0 0 2.0656 -6.5410 1.9482 C 0 0 0 0 0 0 2.7453 -6.8943 0.7564 C 0 0 0 0 0 0 3.1500 -5.9707 -0.2457 N 0 0 0 0 0 0 3.0192 -4.6368 -0.3091 C 0 0 0 0 0 0 2.4885 -3.9450 0.5594 O 0 0 0 0 0 0 3.5904 -3.9832 -1.5714 C 0 0 0 0 0 0 3.3516 -2.5398 -1.5683 N 0 0 0 0 0 0 4.2381 -1.6331 -1.1571 C 0 0 0 0 0 0 5.3566 -1.8506 -0.6934 O 0 0 0 0 0 0 3.6704 -0.2440 -1.3913 C 0 0 1 0 0 0 4.2914 0.3112 -2.0950 H 0 0 0 0 0 0 2.4204 -0.6365 -2.0187 N 0 0 0 0 0 0 2.2874 -1.9579 -2.1300 C 0 0 0 0 0 0 1.3443 -2.5271 -2.6708 O 0 0 0 0 0 0 3.4364 0.5430 -0.0865 C 0 0 0 0 0 0 2.5689 1.7594 -0.2070 C 0 0 0 0 0 0 3.0116 3.0303 -0.3378 C 0 0 0 0 0 0 1.9328 3.8870 -0.4312 N 0 0 0 0 0 0 2.0346 4.8874 -0.5290 H 0 0 0 0 0 0 0.7334 3.2105 -0.3574 C 0 0 0 0 0 0 1.1101 1.8412 -0.2076 C 0 0 0 0 0 0 0.0623 0.8961 -0.0975 C 0 0 0 0 0 0 -1.2898 1.2937 -0.1412 C 0 0 0 0 0 0 -1.6272 2.6529 -0.2935 C 0 0 0 0 0 0 -0.6108 3.6200 -0.4012 C 0 0 0 0 0 0 0.8793 -7.1009 4.3295 Cl 0 0 0 0 0 0 4.5740 -9.9210 -1.9259 H 0 0 0 0 0 0 4.7312 -10.2859 -0.2123 H 0 0 0 0 0 0 3.1685 -10.4981 -1.0394 H 0 0 0 0 0 0 2.9195 -10.2821 1.2915 H 0 0 0 0 0 0 1.7443 -9.6367 3.3466 H 0 0 0 0 0 0 1.8050 -5.5197 2.1772 H 0 0 0 0 0 0 3.6116 -6.4117 -1.0273 H 0 0 0 0 0 0 3.1337 -4.4407 -2.4507 H 0 0 0 0 0 0 4.6595 -4.1939 -1.6292 H 0 0 0 0 0 0 1.7265 0.0204 -2.3413 H 0 0 0 0 0 0 4.4035 0.8477 0.3160 H 0 0 0 0 0 0 2.9931 -0.1024 0.6743 H 0 0 0 0 0 0 4.0552 3.3114 -0.3677 H 0 0 0 0 0 0 0.3048 -0.1499 0.0240 H 0 0 0 0 0 0 -2.0699 0.5507 -0.0549 H 0 0 0 0 0 0 -2.6646 2.9525 -0.3246 H 0 0 0 0 0 0 -0.8641 4.6634 -0.5149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03303041 > 16_S_18_14_21_17 > -47.2235 > 6.67854e-05 > 1 > 16_S_18_14_21_17 > 16_S_18_14_21_17 > ZINC03303041-3328 $$$$ ZINC03303652 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.0657 2.2698 -0.2785 C 0 0 0 0 0 0 -0.3722 0.9035 -0.1454 C 0 0 1 0 0 0 0.4557 0.8859 -0.8577 H 0 0 0 0 0 0 0.1989 0.6630 1.2701 C 0 0 0 0 0 0 -0.1931 1.3451 2.2155 O 0 0 0 0 0 0 1.1154 -0.3152 1.3715 N 0 0 0 0 0 0 1.8286 -0.7834 2.5067 C 0 0 0 0 0 0 1.9839 -0.0431 3.7019 C 0 0 0 0 0 0 2.7232 -0.5717 4.7775 C 0 0 0 0 0 0 3.3220 -1.8502 4.6789 C 0 0 0 0 0 0 3.1813 -2.5764 3.4780 C 0 0 0 0 0 0 2.4419 -2.0484 2.4028 C 0 0 0 0 0 0 4.0985 -2.4456 5.7114 N 0 0 0 0 0 0 4.1717 -2.1305 7.0162 C 0 0 0 0 0 0 3.5306 -1.2389 7.5641 O 0 0 0 0 0 0 5.1212 -2.9806 7.8493 C 0 0 0 0 0 0 -1.3313 -0.1002 -0.4833 O 0 0 0 0 0 0 -0.9551 -1.3318 -0.8833 C 0 0 0 0 0 0 0.2091 -1.7318 -0.9569 O 0 0 0 0 0 0 -2.1384 -2.2319 -1.2279 C 0 0 0 0 0 0 -2.8756 -1.6456 -2.2925 O 0 0 0 0 0 0 -4.0022 -2.3032 -2.7300 C 0 0 0 0 0 0 -4.4621 -3.5356 -2.2010 C 0 0 0 0 0 0 -5.6287 -4.1376 -2.7130 C 0 0 0 0 0 0 -6.3459 -3.5195 -3.7539 C 0 0 0 0 0 0 -5.8959 -2.2969 -4.2841 C 0 0 0 0 0 0 -4.7300 -1.6949 -3.7726 C 0 0 0 0 0 0 -7.7726 -4.2599 -4.3780 Cl 0 0 0 0 0 0 -0.3873 3.0825 -0.0168 H 0 0 0 0 0 0 -1.4082 2.4370 -1.2994 H 0 0 0 0 0 0 -1.9332 2.3384 0.3793 H 0 0 0 0 0 0 1.2376 -0.8498 0.5195 H 0 0 0 0 0 0 1.5524 0.9396 3.8189 H 0 0 0 0 0 0 2.8222 0.0329 5.6664 H 0 0 0 0 0 0 3.6350 -3.5504 3.3696 H 0 0 0 0 0 0 2.3463 -2.6287 1.4963 H 0 0 0 0 0 0 4.6458 -3.2439 5.4352 H 0 0 0 0 0 0 6.1372 -2.9156 7.4602 H 0 0 0 0 0 0 5.1318 -2.6331 8.8830 H 0 0 0 0 0 0 4.8053 -4.0236 7.8461 H 0 0 0 0 0 0 -1.7700 -3.2166 -1.5175 H 0 0 0 0 0 0 -2.7670 -2.3436 -0.3439 H 0 0 0 0 0 0 -3.9406 -4.0415 -1.4032 H 0 0 0 0 0 0 -5.9763 -5.0763 -2.3074 H 0 0 0 0 0 0 -6.4456 -1.8212 -5.0828 H 0 0 0 0 0 0 -4.3891 -0.7556 -4.1831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03303652 > 2_S_17_4_1_3 > -12.491 > 9.30601e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03303652-3329 $$$$ ZINC03303654 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.7242 -2.5949 2.8921 C 0 0 0 0 0 0 -2.8512 -2.5583 1.3597 C 0 0 2 0 0 0 -3.7746 -2.0262 1.1204 H 0 0 0 0 0 0 -2.9278 -3.9701 0.7365 C 0 0 0 0 0 0 -2.5670 -4.9498 1.3867 O 0 0 0 0 0 0 -3.3972 -4.0282 -0.5219 N 0 0 0 0 0 0 -3.5955 -5.1489 -1.3711 C 0 0 0 0 0 0 -3.6869 -6.4827 -0.9094 C 0 0 0 0 0 0 -3.9032 -7.5382 -1.8161 C 0 0 0 0 0 0 -4.0330 -7.2806 -3.2016 C 0 0 0 0 0 0 -3.9611 -5.9471 -3.6552 C 0 0 0 0 0 0 -3.7444 -4.8918 -2.7491 C 0 0 0 0 0 0 -4.2711 -8.2874 -4.1780 N 0 0 0 0 0 0 -4.1150 -9.6196 -4.0883 C 0 0 0 0 0 0 -3.7010 -10.2168 -3.0992 O 0 0 0 0 0 0 -4.4731 -10.4128 -5.3376 C 0 0 0 0 0 0 -1.7254 -1.8395 0.8521 O 0 0 0 0 0 0 -1.7461 -1.2615 -0.3660 C 0 0 0 0 0 0 -2.6816 -1.3223 -1.1672 O 0 0 0 0 0 0 -0.4545 -0.5168 -0.6923 C 0 0 0 0 0 0 -0.2570 0.5153 0.2649 O 0 0 0 0 0 0 0.8767 1.2864 0.1510 C 0 0 0 0 0 0 1.8482 1.1301 -0.8699 C 0 0 0 0 0 0 2.9803 1.9681 -0.9079 C 0 0 0 0 0 0 3.1548 2.9670 0.0676 C 0 0 0 0 0 0 2.1954 3.1284 1.0835 C 0 0 0 0 0 0 1.0637 2.2910 1.1218 C 0 0 0 0 0 0 4.5413 3.9908 0.0170 Cl 0 0 0 0 0 0 -2.7297 -1.5882 3.3093 H 0 0 0 0 0 0 -3.5499 -3.1471 3.3421 H 0 0 0 0 0 0 -1.7962 -3.0783 3.2003 H 0 0 0 0 0 0 -3.5405 -3.1193 -0.9463 H 0 0 0 0 0 0 -3.6027 -6.7256 0.1391 H 0 0 0 0 0 0 -3.9746 -8.5388 -1.4170 H 0 0 0 0 0 0 -4.0662 -5.7186 -4.7055 H 0 0 0 0 0 0 -3.6888 -3.8803 -3.1250 H 0 0 0 0 0 0 -4.5634 -7.9533 -5.0813 H 0 0 0 0 0 0 -3.8313 -10.1266 -6.1706 H 0 0 0 0 0 0 -4.3400 -11.4804 -5.1589 H 0 0 0 0 0 0 -5.5132 -10.2434 -5.6156 H 0 0 0 0 0 0 -0.5246 -0.0963 -1.6960 H 0 0 0 0 0 0 0.3762 -1.2228 -0.6699 H 0 0 0 0 0 0 1.7509 0.3767 -1.6362 H 0 0 0 0 0 0 3.7184 1.8460 -1.6868 H 0 0 0 0 0 0 2.3283 3.8945 1.8331 H 0 0 0 0 0 0 0.3304 2.4189 1.9045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03303654 > 2_R_17_4_1_3 > -12.491 > 8.58978e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03303654-3330 $$$$ ZINC03304218 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5388 -0.2146 -0.3056 C 0 0 0 0 0 0 -0.1189 1.1770 0.1475 C 0 0 0 0 0 0 0.9212 1.3091 0.7853 O 0 0 0 0 0 0 -0.9412 2.1792 -0.2088 N 0 0 0 0 0 0 -0.8400 3.5742 0.0532 C 0 0 0 0 0 0 0.0316 4.1393 1.0144 C 0 0 0 0 0 0 0.0612 5.5316 1.2223 C 0 0 0 0 0 0 -0.7793 6.3875 0.4726 C 0 0 0 0 0 0 -1.6623 5.8211 -0.4695 C 0 0 0 0 0 0 -1.6909 4.4291 -0.6778 C 0 0 0 0 0 0 -0.8201 7.7983 0.6414 N 0 0 0 0 0 0 0.1077 8.6161 1.1662 C 0 0 0 0 0 0 1.2042 8.2557 1.5948 O 0 0 0 0 0 0 -0.2481 10.1007 1.2090 C 0 0 0 0 0 0 0.9614 10.8750 0.9750 N 0 0 0 0 0 0 1.1348 11.7523 -0.0159 C 0 0 0 0 0 0 0.2287 12.0917 -0.7734 O 0 0 0 0 0 0 2.5339 12.2787 -0.1524 C 0 0 0 0 0 0 3.6113 11.3609 -0.1732 C 0 0 0 0 0 0 4.9373 11.8099 -0.3226 C 0 0 0 0 0 0 5.2004 13.1847 -0.4564 C 0 0 0 0 0 0 4.1369 14.1061 -0.4389 C 0 0 0 0 0 0 2.8059 13.6661 -0.2885 C 0 0 0 0 0 0 1.3138 15.1405 -0.2253 I 0 0 0 0 0 0 0.1752 -0.9591 0.0482 H 0 0 0 0 0 0 -1.5198 -0.4697 0.0948 H 0 0 0 0 0 0 -0.5736 -0.2695 -1.3936 H 0 0 0 0 0 0 -1.7258 1.9020 -0.7752 H 0 0 0 0 0 0 0.6864 3.5276 1.6161 H 0 0 0 0 0 0 0.7352 5.9168 1.9727 H 0 0 0 0 0 0 -2.3223 6.4492 -1.0497 H 0 0 0 0 0 0 -2.3727 4.0263 -1.4123 H 0 0 0 0 0 0 -1.6278 8.2599 0.2549 H 0 0 0 0 0 0 -1.0308 10.3305 0.4835 H 0 0 0 0 0 0 -0.6403 10.3442 2.1964 H 0 0 0 0 0 0 1.7732 10.5872 1.5023 H 0 0 0 0 0 0 3.4231 10.2992 -0.0886 H 0 0 0 0 0 0 5.7510 11.0986 -0.3406 H 0 0 0 0 0 0 6.2163 13.5335 -0.5730 H 0 0 0 0 0 0 4.3410 15.1623 -0.5373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC03304218 > -26.3191 > 6.97679e-05 > 1 > ZINC03304218-3331 $$$$ ZINC03304632 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8129 0.3397 -0.7114 C 0 0 0 0 0 0 0.4950 1.0964 -0.6004 C 0 0 0 0 0 0 0.5212 2.4936 -0.7836 C 0 0 0 0 0 0 1.7370 3.1973 -0.6833 C 0 0 0 0 0 0 2.9483 2.5315 -0.4014 C 0 0 0 0 0 0 2.8993 1.1175 -0.2219 C 0 0 0 0 0 0 1.6903 0.4050 -0.3200 C 0 0 0 0 0 0 4.5160 0.5064 0.1159 S 0 0 0 0 0 0 5.1129 2.1716 -0.0092 C 0 0 0 0 0 0 4.2066 3.1170 -0.2787 N 0 0 0 0 0 0 6.4480 2.6008 0.1465 N 0 0 0 0 0 0 7.5427 1.8742 0.4182 C 0 0 0 0 0 0 7.5495 0.6572 0.5812 O 0 0 0 0 0 0 8.8655 2.6394 0.5268 C 0 0 0 0 0 0 8.7418 4.4474 0.2976 S 0 0 0 0 0 0 10.4988 4.9037 0.5050 C 0 0 0 0 0 0 10.8067 6.3988 0.3728 C 0 0 0 0 0 0 11.9771 6.7656 0.4294 O 0 0 0 0 0 0 9.7526 7.2141 0.1945 N 0 0 0 0 0 0 9.6957 8.6258 0.0360 C 0 0 0 0 0 0 8.4625 9.1746 -0.3778 C 0 0 0 0 0 0 8.3172 10.5650 -0.5483 C 0 0 0 0 0 0 9.4050 11.4227 -0.3009 C 0 0 0 0 0 0 10.6364 10.8871 0.1198 C 0 0 0 0 0 0 10.7835 9.4967 0.2907 C 0 0 0 0 0 0 -0.9634 -0.0053 -1.7348 H 0 0 0 0 0 0 -0.8196 -0.5287 -0.0518 H 0 0 0 0 0 0 -1.6566 0.9737 -0.4364 H 0 0 0 0 0 0 -0.3909 3.0314 -1.0025 H 0 0 0 0 0 0 1.7548 4.2665 -0.8233 H 0 0 0 0 0 0 1.6927 -0.6660 -0.1795 H 0 0 0 0 0 0 6.6049 3.5916 0.0405 H 0 0 0 0 0 0 9.2974 2.4338 1.5068 H 0 0 0 0 0 0 9.5546 2.2330 -0.2143 H 0 0 0 0 0 0 10.8398 4.5731 1.4866 H 0 0 0 0 0 0 11.0949 4.3679 -0.2344 H 0 0 0 0 0 0 8.8727 6.7227 0.1327 H 0 0 0 0 0 0 7.6152 8.5336 -0.5732 H 0 0 0 0 0 0 7.3702 10.9740 -0.8692 H 0 0 0 0 0 0 9.2953 12.4898 -0.4312 H 0 0 0 0 0 0 11.4729 11.5424 0.3147 H 0 0 0 0 0 0 11.7412 9.1267 0.6238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03304632 > -11.9661 > 6.57216e-05 > 1 > ZINC03304632-3332 $$$$ ZINC03306934 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.7738 -0.8989 -6.7694 C 0 0 0 0 0 0 0.7032 -0.5450 -6.7446 C 0 0 0 0 0 0 1.5661 -1.1116 -7.7051 C 0 0 0 0 0 0 2.9355 -0.7905 -7.7057 C 0 0 0 0 0 0 3.4521 0.0947 -6.7422 C 0 0 0 0 0 0 2.6033 0.6679 -5.7730 C 0 0 0 0 0 0 1.2194 0.3599 -5.7851 C 0 0 0 0 0 0 0.3555 0.8867 -4.7915 N 0 0 0 0 0 0 -0.2512 2.1027 -4.7973 C 0 0 0 0 0 0 -0.1476 3.2738 -5.9692 S 0 0 0 0 0 0 -1.0165 2.2883 -3.6999 N 0 0 0 0 0 0 -1.0990 1.4545 -2.5677 N 0 0 0 0 0 0 -2.2241 1.4109 -1.8467 C 0 0 0 0 0 0 -3.2257 2.0468 -2.1649 O 0 0 0 0 0 0 -2.2299 0.5495 -0.5853 C 0 0 0 0 0 0 -0.7420 -0.4842 -0.3659 S 0 0 0 0 0 0 -1.1946 -1.2700 1.1388 C 0 0 0 0 0 0 -2.3114 -1.0725 1.8516 N 0 0 0 0 0 0 -2.1469 -1.9339 2.9173 C 0 0 0 0 0 0 -2.9525 -2.2238 4.0387 C 0 0 0 0 0 0 -2.5213 -3.1738 4.9933 C 0 0 0 0 0 0 -1.2846 -3.8414 4.8375 C 0 0 0 0 0 0 -0.4662 -3.5640 3.7224 C 0 0 0 0 0 0 -0.9160 -2.6170 2.7883 C 0 0 0 0 0 0 -0.3022 -2.1808 1.6313 O 0 0 0 0 0 0 3.1937 1.6090 -4.7369 C 0 0 0 0 0 0 -1.3725 0.0006 -6.9184 H 0 0 0 0 0 0 -1.0056 -1.5922 -7.5779 H 0 0 0 0 0 0 -1.0730 -1.3627 -5.8298 H 0 0 0 0 0 0 1.1818 -1.7921 -8.4508 H 0 0 0 0 0 0 3.5911 -1.2235 -8.4474 H 0 0 0 0 0 0 4.5060 0.3316 -6.7528 H 0 0 0 0 0 0 0.0371 0.2283 -4.1015 H 0 0 0 0 0 0 -1.6333 3.0881 -3.6089 H 0 0 0 0 0 0 -0.2190 1.0383 -2.2978 H 0 0 0 0 0 0 -2.3427 1.2061 0.2781 H 0 0 0 0 0 0 -3.1106 -0.0932 -0.6135 H 0 0 0 0 0 0 -3.8966 -1.7138 4.1571 H 0 0 0 0 0 0 -3.1433 -3.3923 5.8514 H 0 0 0 0 0 0 -0.9663 -4.5665 5.5756 H 0 0 0 0 0 0 0.4818 -4.0615 3.5828 H 0 0 0 0 0 0 2.8780 1.3267 -3.7329 H 0 0 0 0 0 0 4.2832 1.5956 -4.7614 H 0 0 0 0 0 0 2.8656 2.6308 -4.9287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03306934 > -33.9134 > 0.000115435 > 1 > ZINC03306934-3333 $$$$ ZINC03307332 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7127 9.1951 4.3424 C 0 0 0 0 0 0 -1.8395 8.4604 3.9266 C 0 0 0 0 0 0 -1.7046 7.4457 2.9593 C 0 0 0 0 0 0 -0.4385 7.1702 2.3954 C 0 0 0 0 0 0 0.6885 7.8981 2.8258 C 0 0 0 0 0 0 0.5529 8.9103 3.7956 C 0 0 0 0 0 0 -0.2154 5.9499 1.1273 S 0 0 0 0 0 0 -1.8503 5.6977 0.4908 C 0 0 0 0 0 0 -2.4993 4.4731 0.7390 C 0 0 0 0 0 0 -3.7952 4.2467 0.2372 C 0 0 0 0 0 0 -4.4403 5.2451 -0.5175 C 0 0 0 0 0 0 -3.7951 6.4723 -0.7662 C 0 0 0 0 0 0 -2.4982 6.7117 -0.2536 C 0 0 0 0 0 0 -1.7954 7.9264 -0.4626 N 0 0 0 0 0 0 -2.2917 9.1684 -0.5462 C 0 0 0 0 0 0 -3.4932 9.4299 -0.6120 O 0 0 0 0 0 0 -1.2532 10.2930 -0.5603 C 0 0 0 0 0 0 -1.8863 11.5849 -0.2962 N 0 0 0 0 0 0 -2.0169 12.1168 0.9194 C 0 0 0 0 0 0 -1.6750 11.6102 1.9878 O 0 0 0 0 0 0 -2.6370 13.5058 0.7863 C 0 0 0 0 0 0 -1.6925 14.5901 1.3690 C 0 0 0 0 0 0 -2.0223 16.0326 0.9325 C 0 0 0 0 0 0 -3.0821 16.7593 1.7805 C 0 0 0 0 0 0 -4.2724 15.9192 2.2773 C 0 0 0 0 0 0 -4.8016 14.8657 1.2904 C 0 0 0 0 0 0 -4.0553 13.5226 1.3997 C 0 0 0 0 0 0 -2.6953 13.5647 -0.6639 N 0 0 0 0 0 0 -2.2416 12.4545 -1.2482 C 0 0 0 0 0 0 -2.1481 12.2905 -2.4610 O 0 0 0 0 0 0 -0.8217 9.9814 5.0757 H 0 0 0 0 0 0 -2.8112 8.6819 4.3434 H 0 0 0 0 0 0 -2.5859 6.9005 2.6580 H 0 0 0 0 0 0 1.6597 7.6878 2.4025 H 0 0 0 0 0 0 1.4174 9.4740 4.1143 H 0 0 0 0 0 0 -2.0002 3.7058 1.3124 H 0 0 0 0 0 0 -4.2917 3.3060 0.4271 H 0 0 0 0 0 0 -5.4328 5.0722 -0.9084 H 0 0 0 0 0 0 -4.3075 7.2216 -1.3523 H 0 0 0 0 0 0 -0.7981 7.8552 -0.3253 H 0 0 0 0 0 0 -0.4856 10.0904 0.1891 H 0 0 0 0 0 0 -0.7514 10.2976 -1.5292 H 0 0 0 0 0 0 -1.6688 14.5236 2.4581 H 0 0 0 0 0 0 -0.6712 14.3724 1.0500 H 0 0 0 0 0 0 -2.3182 16.0572 -0.1157 H 0 0 0 0 0 0 -1.1073 16.6250 0.9731 H 0 0 0 0 0 0 -3.4589 17.6028 1.2002 H 0 0 0 0 0 0 -2.5980 17.2043 2.6512 H 0 0 0 0 0 0 -5.0822 16.6052 2.5303 H 0 0 0 0 0 0 -4.0095 15.4352 3.2191 H 0 0 0 0 0 0 -4.8007 15.2445 0.2680 H 0 0 0 0 0 0 -5.8483 14.6774 1.5331 H 0 0 0 0 0 0 -4.6598 12.7518 0.9168 H 0 0 0 0 0 0 -4.0039 13.2210 2.4477 H 0 0 0 0 0 0 -3.0302 14.3611 -1.1797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 M END > ZINC03307332 > -24.2911 > 9.22891e-05 > 1 > ZINC03307332-3334 $$$$ ZINC03309784 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.0799 -6.8146 0.9969 C 0 0 0 0 0 0 5.7105 -7.1860 1.6006 C 0 0 0 0 0 0 4.4788 -6.4360 1.0218 C 0 0 1 0 0 0 4.5115 -4.9285 1.2959 C 0 0 0 0 0 0 4.6491 -4.4210 2.4108 O 0 0 0 0 0 0 4.4212 -4.2788 0.1348 N 0 0 0 0 0 0 4.4787 -5.1265 -0.8976 C 0 0 0 0 0 0 4.5185 -4.8263 -2.0869 O 0 0 0 0 0 0 4.5454 -6.3732 -0.4282 N 0 0 0 0 0 0 4.4812 -2.8226 0.0014 C 0 0 0 0 0 0 3.0739 -2.2185 -0.0331 C 0 0 0 0 0 0 2.0872 -2.9538 -0.0307 O 0 0 0 0 0 0 3.0228 -0.8767 -0.0832 N 0 0 0 0 0 0 1.8877 -0.0195 -0.1148 C 0 0 0 0 0 0 0.5953 -0.4112 0.3112 C 0 0 0 0 0 0 -0.4739 0.5041 0.2738 C 0 0 0 0 0 0 -0.2694 1.8206 -0.1771 C 0 0 0 0 0 0 1.0193 2.2183 -0.6163 C 0 0 0 0 0 0 2.0879 1.3030 -0.5662 C 0 0 0 0 0 0 1.2547 3.4912 -1.0849 O 0 0 0 0 0 0 0.0791 4.2158 -1.4305 C 0 0 0 0 0 0 -0.9641 4.0649 -0.3123 C 0 0 0 0 0 0 -1.3313 2.6957 -0.1863 O 0 0 0 0 0 0 3.1569 -7.0302 1.5435 C 0 0 0 0 0 0 2.9173 -7.1000 2.9374 C 0 0 0 0 0 0 1.7200 -7.6469 3.4385 C 0 0 0 0 0 0 0.7434 -8.1348 2.5531 C 0 0 0 0 0 0 0.9653 -8.0735 1.1663 C 0 0 0 0 0 0 2.1624 -7.5269 0.6629 C 0 0 0 0 0 0 -0.4061 -8.6628 3.0341 F 0 0 0 0 0 0 7.1298 -7.0383 -0.0689 H 0 0 0 0 0 0 7.3054 -5.7562 1.1311 H 0 0 0 0 0 0 7.8764 -7.3791 1.4823 H 0 0 0 0 0 0 5.7567 -7.0312 2.6795 H 0 0 0 0 0 0 5.5610 -8.2579 1.4661 H 0 0 0 0 0 0 4.6078 -7.1840 -1.0201 H 0 0 0 0 0 0 5.0104 -2.5444 -0.9114 H 0 0 0 0 0 0 5.0394 -2.3858 0.8312 H 0 0 0 0 0 0 3.9149 -0.4150 -0.1524 H 0 0 0 0 0 0 0.3991 -1.4061 0.6825 H 0 0 0 0 0 0 -1.4551 0.1973 0.6041 H 0 0 0 0 0 0 3.0626 1.6299 -0.8958 H 0 0 0 0 0 0 0.3389 5.2653 -1.5691 H 0 0 0 0 0 0 -0.3152 3.8517 -2.3803 H 0 0 0 0 0 0 -0.5714 4.4321 0.6371 H 0 0 0 0 0 0 -1.8550 4.6495 -0.5416 H 0 0 0 0 0 0 3.6484 -6.7199 3.6367 H 0 0 0 0 0 0 1.5450 -7.6899 4.5033 H 0 0 0 0 0 0 0.2103 -8.4451 0.4894 H 0 0 0 0 0 0 2.2911 -7.4927 -0.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03309784 > 3_R_9_4_24_2 > -20.1376 > 5.90838e-05 > 1 > 3_R_9_4_24_2 > 3_R_9_4_24_2 > ZINC03309784-3335 $$$$ ZINC03309786 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.8376 -0.6639 -0.1760 C 0 0 0 0 0 0 -10.4942 0.7517 -0.6821 C 0 0 0 0 0 0 -9.1809 1.3766 -0.1350 C 0 0 2 0 0 0 -7.9266 0.6089 -0.5660 C 0 0 0 0 0 0 -7.6383 0.3328 -1.7324 O 0 0 0 0 0 0 -7.2449 0.2532 0.5233 N 0 0 0 0 0 0 -7.9289 0.5414 1.6356 C 0 0 0 0 0 0 -7.6131 0.2472 2.7844 O 0 0 0 0 0 0 -9.0615 1.1591 1.2964 N 0 0 0 0 0 0 -6.0208 -0.5485 0.4983 C 0 0 0 0 0 0 -4.7814 0.3515 0.4987 C 0 0 0 0 0 0 -4.8945 1.5550 0.7282 O 0 0 0 0 0 0 -3.6188 -0.2634 0.2238 N 0 0 0 0 0 0 -2.3091 0.2872 0.1577 C 0 0 0 0 0 0 -1.3399 -0.4358 -0.5700 C 0 0 0 0 0 0 -0.0184 0.0390 -0.6681 C 0 0 0 0 0 0 0.3545 1.2378 -0.0340 C 0 0 0 0 0 0 -0.6017 1.9540 0.7313 C 0 0 0 0 0 0 -1.9259 1.4819 0.8155 C 0 0 0 0 0 0 -0.2629 3.1119 1.3946 O 0 0 0 0 0 0 1.1370 3.3194 1.5425 C 0 0 0 0 0 0 1.8400 3.0458 0.2040 C 0 0 0 0 0 0 1.6501 1.6834 -0.1617 O 0 0 0 0 0 0 -9.0469 2.8574 -0.5374 C 0 0 0 0 0 0 -9.0851 3.2221 -1.9052 C 0 0 0 0 0 0 -8.9734 4.5703 -2.2971 C 0 0 0 0 0 0 -8.8232 5.5761 -1.3268 C 0 0 0 0 0 0 -8.7830 5.2314 0.0355 C 0 0 0 0 0 0 -8.8948 3.8834 0.4297 C 0 0 0 0 0 0 -8.7189 6.8720 -1.7027 F 0 0 0 0 0 0 -10.9818 -0.6867 0.9044 H 0 0 0 0 0 0 -11.7625 -1.0180 -0.6321 H 0 0 0 0 0 0 -10.0568 -1.3821 -0.4281 H 0 0 0 0 0 0 -11.3254 1.4116 -0.4309 H 0 0 0 0 0 0 -10.4597 0.7281 -1.7722 H 0 0 0 0 0 0 -9.7462 1.4643 1.9670 H 0 0 0 0 0 0 -6.0058 -1.1915 -0.3833 H 0 0 0 0 0 0 -5.9760 -1.2084 1.3662 H 0 0 0 0 0 0 -3.6942 -1.2361 -0.0243 H 0 0 0 0 0 0 -1.6013 -1.3557 -1.0720 H 0 0 0 0 0 0 0.7138 -0.5120 -1.2392 H 0 0 0 0 0 0 -2.6288 2.0492 1.4068 H 0 0 0 0 0 0 1.3095 4.3479 1.8598 H 0 0 0 0 0 0 1.5274 2.6688 2.3264 H 0 0 0 0 0 0 1.4507 3.6981 -0.5791 H 0 0 0 0 0 0 2.9087 3.2434 0.2882 H 0 0 0 0 0 0 -9.1874 2.4650 -2.6696 H 0 0 0 0 0 0 -8.9981 4.8370 -3.3433 H 0 0 0 0 0 0 -8.6622 6.0067 0.7776 H 0 0 0 0 0 0 -8.8527 3.6604 1.4852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03309786 > 3_S_9_4_24_2 > -19.6668 > 0.000111853 > 1 > 3_S_9_4_24_2 > 3_S_9_4_24_2 > ZINC03309786-3336 $$$$ ZINC03312174 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.6272 15.0489 -2.0552 C 0 0 0 0 0 0 -5.2659 15.1223 -0.5684 C 0 0 0 0 0 0 -4.6292 13.8684 -0.0672 C 0 0 0 0 0 0 -3.2810 13.6467 0.0874 C 0 0 0 0 0 0 -3.0114 12.3107 0.5781 C 0 0 0 0 0 0 -4.2006 11.5563 0.7789 C 0 0 0 0 0 0 -5.6207 12.4983 0.3598 S 0 0 0 0 0 0 -4.2673 10.2744 1.2326 N 0 0 0 0 0 0 -3.0694 9.7620 1.4899 C 0 0 0 0 0 0 -1.8732 10.3261 1.3321 N 0 0 0 0 0 0 -1.8315 11.6012 0.8895 C 0 0 0 0 0 0 -0.2336 12.3334 0.7322 S 0 0 0 0 0 0 0.8781 11.0148 0.1663 C 0 0 0 0 0 0 0.4241 10.4069 -1.1580 C 0 0 0 0 0 0 0.7988 10.9240 -2.2068 O 0 0 0 0 0 0 -0.3855 9.3447 -1.0537 N 0 0 0 0 0 0 -0.9686 8.6079 -2.0124 C 0 0 0 0 0 0 -0.8347 8.7680 -3.2247 O 0 0 0 0 0 0 -1.8879 7.4955 -1.4889 C 0 0 1 0 0 0 -2.9171 7.8418 -1.5968 H 0 0 0 0 0 0 -1.7071 6.1744 -2.2630 C 0 0 0 0 0 0 -2.6327 5.2082 -1.7744 O 0 0 0 0 0 0 -2.6837 5.1114 -0.4036 C 0 0 0 0 0 0 -3.2726 3.9717 0.1762 C 0 0 0 0 0 0 -3.3194 3.8314 1.5767 C 0 0 0 0 0 0 -2.7749 4.8332 2.4031 C 0 0 0 0 0 0 -2.1957 5.9815 1.8292 C 0 0 0 0 0 0 -2.1621 6.1356 0.4295 C 0 0 0 0 0 0 -1.6105 7.2797 -0.0991 O 0 0 0 0 0 0 -6.0857 15.9788 -2.3920 H 0 0 0 0 0 0 -4.7410 14.8735 -2.6660 H 0 0 0 0 0 0 -6.3323 14.2404 -2.2503 H 0 0 0 0 0 0 -6.1653 15.3307 0.0125 H 0 0 0 0 0 0 -4.5981 15.9679 -0.3992 H 0 0 0 0 0 0 -2.5042 14.3657 -0.1345 H 0 0 0 0 0 0 -3.0671 8.7467 1.8568 H 0 0 0 0 0 0 0.9523 10.2469 0.9366 H 0 0 0 0 0 0 1.8771 11.4323 0.0390 H 0 0 0 0 0 0 -0.6383 9.0653 -0.1147 H 0 0 0 0 0 0 -0.6889 5.7956 -2.1597 H 0 0 0 0 0 0 -1.8909 6.3173 -3.3286 H 0 0 0 0 0 0 -3.6798 3.1985 -0.4587 H 0 0 0 0 0 0 -3.7671 2.9512 2.0155 H 0 0 0 0 0 0 -2.8037 4.7216 3.4775 H 0 0 0 0 0 0 -1.7807 6.7478 2.4669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03312174 > 19_R_29_17_21_20 > -73.7586 > 0.000137467 > 1 > 19_R_29_17_21_20 > 19_R_29_17_21_20 > ZINC03312174-3337 $$$$ ZINC03313875 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0229 9.8711 -1.9638 C 0 0 0 0 0 0 -2.0854 8.4683 -1.8306 C 0 0 0 0 0 0 -2.5298 7.6640 -2.9085 C 0 0 0 0 0 0 -2.9318 8.2847 -4.1116 C 0 0 0 0 0 0 -2.8708 9.6845 -4.2378 C 0 0 0 0 0 0 -2.4149 10.4825 -3.1711 C 0 0 0 0 0 0 -3.4096 10.4479 -5.7658 S 0 0 0 0 0 0 -3.2276 11.9050 -5.6929 O 0 0 0 0 0 0 -2.9068 9.6640 -6.9019 O 0 0 0 0 0 0 -5.1121 10.1772 -5.7701 N 0 0 0 0 0 0 -6.0124 10.3881 -4.7919 C 0 0 0 0 0 0 -5.8216 11.3869 -3.8107 C 0 0 0 0 0 0 -6.7794 11.5816 -2.7966 C 0 0 0 0 0 0 -7.9380 10.7826 -2.7580 C 0 0 0 0 0 0 -8.1397 9.7927 -3.7377 C 0 0 0 0 0 0 -7.1818 9.5986 -4.7524 C 0 0 0 0 0 0 -9.5605 8.8160 -3.6951 Cl 0 0 0 0 0 0 -2.6308 6.1731 -2.7794 C 0 0 0 0 0 0 -3.4994 5.5374 -3.3762 O 0 0 0 0 0 0 -1.6883 5.5817 -2.0369 N 0 0 0 0 0 0 -1.6761 4.1997 -1.8791 N 0 0 0 0 0 0 -0.7651 3.5312 -1.0779 C 0 0 0 0 0 0 0.2164 4.1304 -0.3716 C 0 0 0 0 0 0 1.2164 3.3846 0.4956 C 0 0 0 0 0 0 0.8160 1.9193 0.7376 C 0 0 0 0 0 0 0.2803 1.2717 -0.5454 C 0 0 0 0 0 0 -0.9576 2.0221 -1.0649 C 0 0 0 0 0 0 -1.6829 10.4801 -1.1379 H 0 0 0 0 0 0 -1.8032 8.0197 -0.8884 H 0 0 0 0 0 0 -3.2923 7.6938 -4.9425 H 0 0 0 0 0 0 -2.3759 11.5566 -3.2838 H 0 0 0 0 0 0 -5.3961 9.5739 -6.5248 H 0 0 0 0 0 0 -4.9491 12.0238 -3.8306 H 0 0 0 0 0 0 -6.6273 12.3491 -2.0518 H 0 0 0 0 0 0 -8.6752 10.9307 -1.9821 H 0 0 0 0 0 0 -7.3553 8.8315 -5.4926 H 0 0 0 0 0 0 -0.9386 6.0913 -1.5980 H 0 0 0 0 0 0 -2.4006 3.7020 -2.3885 H 0 0 0 0 0 0 0.3533 5.1999 -0.4081 H 0 0 0 0 0 0 2.1864 3.4291 -0.0008 H 0 0 0 0 0 0 1.3252 3.9021 1.4492 H 0 0 0 0 0 0 0.0455 1.8745 1.5089 H 0 0 0 0 0 0 1.6682 1.3574 1.1221 H 0 0 0 0 0 0 0.0336 0.2244 -0.3674 H 0 0 0 0 0 0 1.0603 1.2800 -1.3082 H 0 0 0 0 0 0 -1.2216 1.6619 -2.0604 H 0 0 0 0 0 0 -1.8060 1.8019 -0.4154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03313875 > -8.73686 > 7.69566e-05 > 1 > ZINC03313875-3338 $$$$ ZINC03313887 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5499 10.1973 -1.0649 C 0 0 0 0 0 0 4.1388 10.5123 -1.6008 C 0 0 0 0 0 0 2.9820 9.6360 -1.0454 C 0 0 1 0 0 0 3.1105 8.1583 -1.4315 C 0 0 0 0 0 0 3.2504 7.7448 -2.5843 O 0 0 0 0 0 0 3.1030 7.4222 -0.3195 N 0 0 0 0 0 0 3.1352 8.1953 0.7707 C 0 0 0 0 0 0 3.2339 7.8129 1.9329 O 0 0 0 0 0 0 3.1004 9.4742 0.3936 N 0 0 0 0 0 0 3.2665 5.9681 -0.2932 C 0 0 0 0 0 0 1.9068 5.2661 -0.2250 C 0 0 0 0 0 0 0.8691 5.9275 -0.2549 O 0 0 0 0 0 0 1.9545 3.9280 -0.1169 N 0 0 0 0 0 0 0.8855 2.9926 -0.0363 C 0 0 0 0 0 0 -0.4053 3.2608 -0.5538 C 0 0 0 0 0 0 -1.4230 2.2920 -0.4749 C 0 0 0 0 0 0 -1.1615 1.0417 0.1126 C 0 0 0 0 0 0 0.1207 0.7599 0.6180 C 0 0 0 0 0 0 1.1469 1.7258 0.5441 C 0 0 0 0 0 0 2.5186 1.3869 1.1032 C 0 0 0 0 0 0 1.6059 10.1705 -1.4848 C 0 0 0 0 0 0 1.3154 10.3203 -2.8626 C 0 0 0 0 0 0 0.0675 10.8153 -3.2886 C 0 0 0 0 0 0 -0.9098 11.1705 -2.3428 C 0 0 0 0 0 0 -0.6378 11.0283 -0.9709 C 0 0 0 0 0 0 0.6099 10.5334 -0.5427 C 0 0 0 0 0 0 -2.1080 11.6489 -2.7514 F 0 0 0 0 0 0 5.8438 9.1703 -1.2839 H 0 0 0 0 0 0 6.2888 10.8511 -1.5290 H 0 0 0 0 0 0 5.6194 10.3463 0.0129 H 0 0 0 0 0 0 4.1599 10.4396 -2.6891 H 0 0 0 0 0 0 3.9197 11.5582 -1.3828 H 0 0 0 0 0 0 3.1251 10.2427 1.0418 H 0 0 0 0 0 0 3.8690 5.6694 0.5661 H 0 0 0 0 0 0 3.7986 5.6251 -1.1820 H 0 0 0 0 0 0 2.8741 3.5327 -0.0198 H 0 0 0 0 0 0 -0.6367 4.2044 -1.0251 H 0 0 0 0 0 0 -2.4044 2.5111 -0.8695 H 0 0 0 0 0 0 -1.9435 0.2986 0.1729 H 0 0 0 0 0 0 0.3094 -0.2057 1.0644 H 0 0 0 0 0 0 3.2647 1.3823 0.3085 H 0 0 0 0 0 0 2.8129 2.1148 1.8600 H 0 0 0 0 0 0 2.5242 0.4024 1.5718 H 0 0 0 0 0 0 2.0468 10.0421 -3.6082 H 0 0 0 0 0 0 -0.1457 10.9200 -4.3420 H 0 0 0 0 0 0 -1.3932 11.2978 -0.2477 H 0 0 0 0 0 0 0.7766 10.4336 0.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03313887 > 3_R_9_4_21_2 > -30.1355 > 6.583e-05 > 1 > 3_R_9_4_21_2 > 3_R_9_4_21_2 > ZINC03313887-3339 $$$$ ZINC03313889 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.3191 7.8448 -0.9791 C 0 0 0 0 0 0 -1.3402 6.3102 -0.8301 C 0 0 0 0 0 0 -0.1305 5.6755 -0.0897 C 0 0 2 0 0 0 -0.0346 6.1034 1.3789 C 0 0 0 0 0 0 -0.9504 6.0065 2.1983 O 0 0 0 0 0 0 1.1676 6.6399 1.5918 N 0 0 0 0 0 0 1.8465 6.7712 0.4476 C 0 0 0 0 0 0 2.9364 7.3175 0.3051 O 0 0 0 0 0 0 1.1195 6.2586 -0.5463 N 0 0 0 0 0 0 1.5986 7.2157 2.8664 C 0 0 0 0 0 0 2.4091 6.2010 3.6785 C 0 0 0 0 0 0 2.5690 5.0571 3.2529 O 0 0 0 0 0 0 2.9178 6.6623 4.8330 N 0 0 0 0 0 0 3.7026 5.9831 5.8061 C 0 0 0 0 0 0 3.6663 4.5769 5.9714 C 0 0 0 0 0 0 4.4407 3.9536 6.9674 C 0 0 0 0 0 0 5.2526 4.7270 7.8155 C 0 0 0 0 0 0 5.2863 6.1256 7.6689 C 0 0 0 0 0 0 4.5139 6.7591 6.6721 C 0 0 0 0 0 0 4.5779 8.2716 6.5413 C 0 0 0 0 0 0 -0.1528 4.1382 -0.1831 C 0 0 0 0 0 0 0.9275 3.4079 -0.7407 C 0 0 0 0 0 0 0.8781 2.0022 -0.8224 C 0 0 0 0 0 0 -0.2484 1.3050 -0.3521 C 0 0 0 0 0 0 -1.3271 2.0150 0.2029 C 0 0 0 0 0 0 -1.2797 3.4202 0.2856 C 0 0 0 0 0 0 -0.2945 -0.0450 -0.4345 F 0 0 0 0 0 0 -1.2887 8.3430 -0.0096 H 0 0 0 0 0 0 -0.4630 8.1862 -1.5615 H 0 0 0 0 0 0 -2.2167 8.1905 -1.4924 H 0 0 0 0 0 0 -1.4064 5.8743 -1.8277 H 0 0 0 0 0 0 -2.2650 6.0261 -0.3259 H 0 0 0 0 0 0 1.4210 6.2526 -1.5058 H 0 0 0 0 0 0 2.2055 8.1062 2.6946 H 0 0 0 0 0 0 0.7368 7.5341 3.4552 H 0 0 0 0 0 0 2.7753 7.6421 5.0096 H 0 0 0 0 0 0 3.0425 3.9539 5.3477 H 0 0 0 0 0 0 4.4071 2.8798 7.0798 H 0 0 0 0 0 0 5.8470 4.2474 8.5799 H 0 0 0 0 0 0 5.9122 6.7086 8.3288 H 0 0 0 0 0 0 3.6052 8.7151 6.7543 H 0 0 0 0 0 0 5.2997 8.7000 7.2373 H 0 0 0 0 0 0 4.8825 8.5551 5.5332 H 0 0 0 0 0 0 1.8130 3.9047 -1.1074 H 0 0 0 0 0 0 1.7068 1.4525 -1.2436 H 0 0 0 0 0 0 -2.1890 1.4769 0.5689 H 0 0 0 0 0 0 -2.1156 3.9439 0.7275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03313889 > 3_S_9_4_21_2 > -30.1355 > 0.000129602 > 1 > 3_S_9_4_21_2 > 3_S_9_4_21_2 > ZINC03313889-3340 $$$$ ZINC03314363 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -9.7110 -3.4757 1.6668 C 0 0 0 0 0 0 -9.3152 -3.9750 0.2872 C 0 0 0 0 0 0 -10.3146 -4.4745 -0.5752 C 0 0 0 0 0 0 -9.9799 -4.9403 -1.8602 C 0 0 0 0 0 0 -8.6406 -4.9114 -2.2887 C 0 0 0 0 0 0 -7.6387 -4.4160 -1.4336 C 0 0 0 0 0 0 -7.9667 -3.9396 -0.1452 C 0 0 0 0 0 0 -7.0133 -3.4788 0.6866 N 0 0 0 0 0 0 -5.8434 -2.7487 0.5144 C 0 0 0 0 0 0 -5.3238 -2.3939 -0.6654 N 0 0 0 0 0 0 -4.1492 -1.6700 -0.5223 N 0 0 0 0 0 0 -3.8165 -1.4950 0.7615 C 0 0 0 0 0 0 -4.9312 -2.2138 1.9156 S 0 0 0 0 0 0 -2.3901 -0.6231 1.3218 S 0 0 0 0 0 0 -1.6773 -0.1447 -0.2935 C 0 0 0 0 0 0 -0.3853 0.6557 -0.2676 C 0 0 0 0 0 0 0.0770 0.9125 1.0245 N 0 0 0 0 0 0 -0.4519 0.5663 1.8093 H 0 0 0 0 0 0 1.1974 1.6016 1.2759 C 0 0 0 0 0 0 1.5932 1.8210 2.4190 O 0 0 0 0 0 0 1.9353 2.0872 0.0605 C 0 0 0 0 0 0 3.1316 2.8264 0.1713 C 0 0 0 0 0 0 3.7960 3.2652 -0.9905 C 0 0 0 0 0 0 3.2649 2.9651 -2.2601 C 0 0 0 0 0 0 2.0702 2.2268 -2.3723 C 0 0 0 0 0 0 1.3965 1.7825 -1.2163 C 0 0 0 0 0 0 0.2057 1.0473 -1.3551 N 0 0 0 0 0 0 -9.3807 -2.4460 1.8074 H 0 0 0 0 0 0 -10.7923 -3.4996 1.8035 H 0 0 0 0 0 0 -9.2607 -4.0983 2.4399 H 0 0 0 0 0 0 -11.3464 -4.5025 -0.2566 H 0 0 0 0 0 0 -10.7497 -5.3205 -2.5165 H 0 0 0 0 0 0 -8.3779 -5.2701 -3.2730 H 0 0 0 0 0 0 -6.6153 -4.4107 -1.7789 H 0 0 0 0 0 0 -7.2989 -3.5173 1.6508 H 0 0 0 0 0 0 -2.4211 0.4352 -0.8417 H 0 0 0 0 0 0 -1.5002 -1.0504 -0.8752 H 0 0 0 0 0 0 3.5372 3.0555 1.1470 H 0 0 0 0 0 0 4.7124 3.8315 -0.9070 H 0 0 0 0 0 0 3.7744 3.3016 -3.1512 H 0 0 0 0 0 0 1.6708 2.0017 -3.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03314363 > -34.4874 > 0.000125225 > 1 > ZINC03314363-3341 $$$$ ZINC03314363 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.0311 -2.4197 0.7782 C 0 0 0 0 0 0 -9.3952 -3.6049 0.0710 C 0 0 0 0 0 0 -10.2244 -4.5372 -0.5886 C 0 0 0 0 0 0 -9.6645 -5.6426 -1.2558 C 0 0 0 0 0 0 -8.2695 -5.8225 -1.2640 C 0 0 0 0 0 0 -7.4367 -4.8975 -0.6072 C 0 0 0 0 0 0 -7.9897 -3.7815 0.0585 C 0 0 0 0 0 0 -7.2026 -2.9001 0.7038 N 0 0 0 0 0 0 -5.9435 -2.3627 0.4629 C 0 0 0 0 0 0 -5.1283 -2.7278 -0.5317 N 0 0 0 0 0 0 -3.9383 -2.0147 -0.5190 N 0 0 0 0 0 0 -3.8892 -1.1284 0.4832 C 0 0 0 0 0 0 -5.3197 -1.0960 1.5054 S 0 0 0 0 0 0 -2.5432 -0.0473 0.8114 S 0 0 0 0 0 0 -1.4059 -0.6132 -0.4906 C 0 0 0 0 0 0 -0.1193 0.1793 -0.4169 C 0 0 0 0 0 0 0.8657 -0.3448 0.3016 N 0 0 0 0 0 0 3.7039 0.4376 1.2802 H 0 0 0 0 0 0 1.9936 0.3653 0.4079 C 0 0 0 0 0 0 3.0002 -0.1720 1.1530 O 0 0 0 0 0 0 2.1404 1.6182 -0.2170 C 0 0 0 0 0 0 3.3190 2.3964 -0.1347 C 0 0 0 0 0 0 3.3820 3.6411 -0.7904 C 0 0 0 0 0 0 2.2755 4.1056 -1.5250 C 0 0 0 0 0 0 1.1086 3.3222 -1.6037 C 0 0 0 0 0 0 1.0233 2.0754 -0.9567 C 0 0 0 0 0 0 -0.0972 1.3463 -1.0500 N 0 0 0 0 0 0 -9.6168 -1.4847 0.3998 H 0 0 0 0 0 0 -11.1094 -2.3938 0.6203 H 0 0 0 0 0 0 -9.8497 -2.4757 1.8515 H 0 0 0 0 0 0 -11.2970 -4.4097 -0.5882 H 0 0 0 0 0 0 -10.3043 -6.3524 -1.7601 H 0 0 0 0 0 0 -7.8344 -6.6703 -1.7724 H 0 0 0 0 0 0 -6.3687 -5.0585 -0.6181 H 0 0 0 0 0 0 -7.7019 -2.3897 1.4129 H 0 0 0 0 0 0 -1.8632 -0.4804 -1.4717 H 0 0 0 0 0 0 -1.1952 -1.6763 -0.3665 H 0 0 0 0 0 0 4.1809 2.0573 0.4180 H 0 0 0 0 0 0 4.2802 4.2423 -0.7328 H 0 0 0 0 0 0 2.3210 5.0603 -2.0293 H 0 0 0 0 0 0 0.2546 3.6677 -2.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03314363 > -113.86 > 0.000103557 > 1 > ZINC03314363-3342 $$$$ ZINC03315143 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7619 -1.8603 5.5684 C 0 0 0 0 0 0 1.1845 -1.3879 4.2525 C 0 0 0 0 0 0 1.0588 -2.4174 3.1478 C 0 0 0 0 0 0 1.4016 -3.5918 3.2782 O 0 0 0 0 0 0 0.5385 -1.9280 2.0086 N 0 0 0 0 0 0 0.4320 -2.5733 1.2453 H 0 0 0 0 0 0 0.1437 -0.6016 1.8397 C 0 0 0 0 0 0 0.2558 0.2789 2.7954 N 0 0 0 0 0 0 0.8212 -0.1678 4.0898 N 0 0 0 0 0 0 -0.4968 -0.3594 0.1663 S 0 0 0 0 0 0 -0.9677 1.3965 0.2453 C 0 0 0 0 0 0 -1.4941 1.9302 -1.0828 C 0 0 0 0 0 0 -2.5248 2.5971 -1.1025 O 0 0 0 0 0 0 -0.7672 1.6243 -2.1693 N 0 0 0 0 0 0 -1.0393 1.8786 -3.5392 C 0 0 0 0 0 0 -1.8970 2.9052 -4.0027 C 0 0 0 0 0 0 -2.1007 3.0852 -5.3849 C 0 0 0 0 0 0 -1.4475 2.2496 -6.3104 C 0 0 0 0 0 0 -0.5850 1.2343 -5.8551 C 0 0 0 0 0 0 -0.3810 1.0489 -4.4728 C 0 0 0 0 0 0 0.4679 0.0683 -4.0255 O 0 0 0 0 0 0 0.0375 -1.2319 -4.1049 C 0 0 0 0 0 0 -1.2029 -1.6350 -3.5607 C 0 0 0 0 0 0 -1.6072 -2.9818 -3.6405 C 0 0 0 0 0 0 -0.7727 -3.9326 -4.2592 C 0 0 0 0 0 0 0.4673 -3.5359 -4.7965 C 0 0 0 0 0 0 0.8712 -2.1888 -4.7166 C 0 0 0 0 0 0 -3.1473 4.3347 -5.9480 Cl 0 0 0 0 0 0 2.7702 -2.2460 5.4184 H 0 0 0 0 0 0 1.8059 -1.0426 6.2878 H 0 0 0 0 0 0 1.1442 -2.6561 5.9845 H 0 0 0 0 0 0 -0.1071 1.9941 0.5473 H 0 0 0 0 0 0 -1.7302 1.5257 1.0148 H 0 0 0 0 0 0 0.0198 1.0128 -2.0072 H 0 0 0 0 0 0 -2.4041 3.5689 -3.3186 H 0 0 0 0 0 0 -1.6065 2.3922 -7.3693 H 0 0 0 0 0 0 -0.0799 0.5956 -6.5647 H 0 0 0 0 0 0 -1.8508 -0.9150 -3.0823 H 0 0 0 0 0 0 -2.5587 -3.2848 -3.2277 H 0 0 0 0 0 0 -1.0833 -4.9660 -4.3214 H 0 0 0 0 0 0 1.1093 -4.2649 -5.2695 H 0 0 0 0 0 0 1.8242 -1.8870 -5.1263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03315143 > 0.0984951 > 6.53796e-05 > 1 > ZINC03315143-3343 $$$$ ZINC03315143 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3789 -1.6324 5.6987 C 0 0 0 0 0 0 1.0948 -1.3189 4.2441 C 0 0 0 0 0 0 0.9230 -2.3278 3.2680 C 0 0 0 0 0 0 1.0062 -3.6502 3.5929 O 0 0 0 0 0 0 0.6714 -1.9984 1.9893 N 0 0 0 0 0 0 1.1902 -3.7941 4.5059 H 0 0 0 0 0 0 0.6012 -0.6911 1.7451 C 0 0 0 0 0 0 0.7598 0.3085 2.6259 N 0 0 0 0 0 0 1.0095 -0.0105 3.9044 N 0 0 0 0 0 0 0.2840 -0.2471 0.0555 S 0 0 0 0 0 0 -0.4691 1.3994 0.2684 C 0 0 0 0 0 0 -1.0795 1.9674 -1.0086 C 0 0 0 0 0 0 -2.0061 2.7686 -0.9246 O 0 0 0 0 0 0 -0.5417 1.5440 -2.1636 N 0 0 0 0 0 0 -0.9101 1.8260 -3.5065 C 0 0 0 0 0 0 -1.7609 2.8899 -3.8950 C 0 0 0 0 0 0 -2.0659 3.0926 -5.2550 C 0 0 0 0 0 0 -1.5219 2.2426 -6.2358 C 0 0 0 0 0 0 -0.6679 1.1898 -5.8573 C 0 0 0 0 0 0 -0.3629 0.9805 -4.4968 C 0 0 0 0 0 0 0.4813 -0.0362 -4.1291 O 0 0 0 0 0 0 0.0066 -1.3162 -4.2485 C 0 0 0 0 0 0 -1.0900 -1.7595 -3.4780 C 0 0 0 0 0 0 -1.5547 -3.0830 -3.6055 C 0 0 0 0 0 0 -0.9231 -3.9685 -4.5004 C 0 0 0 0 0 0 0.1755 -3.5307 -5.2655 C 0 0 0 0 0 0 0.6407 -2.2072 -5.1369 C 0 0 0 0 0 0 -3.1037 4.3878 -5.7239 Cl 0 0 0 0 0 0 2.3101 -2.1913 5.7910 H 0 0 0 0 0 0 1.4747 -0.7182 6.2861 H 0 0 0 0 0 0 0.5677 -2.2229 6.1245 H 0 0 0 0 0 0 0.2793 2.0996 0.6403 H 0 0 0 0 0 0 -1.2521 1.3347 1.0251 H 0 0 0 0 0 0 0.1757 0.8385 -2.0588 H 0 0 0 0 0 0 -2.1884 3.5674 -3.1720 H 0 0 0 0 0 0 -1.7579 2.4026 -7.2776 H 0 0 0 0 0 0 -0.2461 0.5400 -6.6097 H 0 0 0 0 0 0 -1.5767 -1.0874 -2.7866 H 0 0 0 0 0 0 -2.3941 -3.4187 -3.0138 H 0 0 0 0 0 0 -1.2789 -4.9844 -4.5964 H 0 0 0 0 0 0 0.6638 -4.2106 -5.9484 H 0 0 0 0 0 0 1.4865 -1.8731 -5.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03315143 > -30.0224 > 9.8595e-05 > 1 > ZINC03315143-3344 $$$$ ZINC03315163 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.2606 3.7178 1.8937 C 0 0 0 0 0 0 4.1737 3.3343 0.9143 C 0 0 0 0 0 0 4.4792 2.8519 -0.3645 C 0 0 0 0 0 0 3.3921 2.5671 -1.2020 C 0 0 0 0 0 0 2.1276 2.7434 -0.7946 N 0 0 0 0 0 0 1.9548 3.2007 0.4344 C 0 0 0 0 0 0 2.9028 3.5109 1.3169 N 0 0 0 0 0 0 0.2595 3.4435 0.9195 S 0 0 0 0 0 0 0.3767 4.6591 2.2717 C 0 0 0 0 0 0 0.8225 6.0518 1.8221 C 0 0 0 0 0 0 0.0078 6.9711 1.7832 O 0 0 0 0 0 0 2.1176 6.1773 1.5175 N 0 0 0 0 0 0 2.8216 7.3057 1.0652 C 0 0 0 0 0 0 4.0960 7.1483 0.7104 N 0 0 0 0 0 0 4.6914 8.3397 0.2809 C 0 0 0 0 0 0 3.8269 9.4069 0.3484 C 0 0 0 0 0 0 2.2397 8.9577 0.9173 S 0 0 0 0 0 0 6.0919 8.3530 -0.1411 C 0 0 0 0 0 0 6.9858 9.3930 -0.0934 C 0 0 0 0 0 0 8.2071 8.9704 -0.5919 N 0 0 0 0 0 0 9.0243 9.5597 -0.6495 H 0 0 0 0 0 0 8.1362 7.6535 -0.9935 C 0 0 0 0 0 0 6.7974 7.2354 -0.7285 C 0 0 0 0 0 0 6.4654 5.9035 -1.0823 C 0 0 0 0 0 0 7.4156 5.0336 -1.6566 C 0 0 0 0 0 0 8.7306 5.4757 -1.8931 C 0 0 0 0 0 0 9.0932 6.7935 -1.5607 C 0 0 0 0 0 0 3.5938 2.0513 -2.6092 C 0 0 0 0 0 0 6.1521 3.1100 1.7405 H 0 0 0 0 0 0 5.5325 4.7651 1.7588 H 0 0 0 0 0 0 4.9261 3.5782 2.9219 H 0 0 0 0 0 0 5.5002 2.7161 -0.6907 H 0 0 0 0 0 0 -0.6085 4.7444 2.7296 H 0 0 0 0 0 0 1.0441 4.2858 3.0486 H 0 0 0 0 0 0 2.6480 5.3096 1.5579 H 0 0 0 0 0 0 4.0239 10.4331 0.0831 H 0 0 0 0 0 0 6.8428 10.3999 0.2727 H 0 0 0 0 0 0 5.4571 5.5565 -0.9123 H 0 0 0 0 0 0 7.1327 4.0254 -1.9230 H 0 0 0 0 0 0 9.4567 4.8073 -2.3350 H 0 0 0 0 0 0 10.0980 7.1403 -1.7471 H 0 0 0 0 0 0 4.3659 2.6275 -3.1188 H 0 0 0 0 0 0 3.8977 1.0052 -2.5856 H 0 0 0 0 0 0 2.6741 2.1280 -3.1904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03315163 > -144.14 > 9.37412e-05 > 1 > ZINC03315163-3345 $$$$ ZINC03315329 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.3466 -3.3887 -3.0192 C 0 0 0 0 0 0 10.2932 -2.5019 -2.4529 C 0 0 0 0 0 0 9.9966 -2.0965 -1.1828 C 0 0 0 0 0 0 8.8650 -1.2554 -1.3704 C 0 0 0 0 0 0 8.5064 -1.1579 -2.6350 N 0 0 0 0 0 0 9.4174 -1.9548 -3.3378 O 0 0 0 0 0 0 8.1497 -0.5671 -0.3717 N 0 0 0 0 0 0 8.3503 -0.5347 0.9550 C 0 0 0 0 0 0 9.2473 -1.1404 1.5387 O 0 0 0 0 0 0 7.3796 0.3238 1.7712 C 0 0 0 0 0 0 6.4190 0.9400 0.9148 O 0 0 0 0 0 0 5.4825 1.7328 1.4493 C 0 0 0 0 0 0 5.3691 1.9877 2.6471 O 0 0 0 0 0 0 4.5391 2.3077 0.3927 C 0 0 0 0 0 0 3.4456 3.2297 0.9906 C 0 0 0 0 0 0 2.5262 3.7927 -0.0194 N 0 0 0 0 0 0 1.3892 3.0786 -0.3017 C 0 0 0 0 0 0 1.3040 1.6792 -0.0593 C 0 0 0 0 0 0 0.1312 0.9477 -0.3262 C 0 0 0 0 0 0 -1.0014 1.5970 -0.8404 C 0 0 0 0 0 0 -0.9491 2.9784 -1.0843 C 0 0 0 0 0 0 0.2265 3.7105 -0.8240 C 0 0 0 0 0 0 0.1749 5.4341 -1.1664 S 0 0 0 0 0 0 1.8785 5.8660 -1.1262 C 0 0 0 0 0 0 2.8638 5.0025 -0.5715 C 0 0 0 0 0 0 4.2082 5.4681 -0.5907 C 0 0 0 0 0 0 4.5548 6.7190 -1.1357 C 0 0 0 0 0 0 3.5621 7.5509 -1.6754 C 0 0 0 0 0 0 2.2259 7.1207 -1.6652 C 0 0 0 0 0 0 11.9644 -2.8439 -3.7329 H 0 0 0 0 0 0 11.9954 -3.7759 -2.2338 H 0 0 0 0 0 0 10.8975 -4.2358 -3.5377 H 0 0 0 0 0 0 10.5068 -2.3592 -0.2680 H 0 0 0 0 0 0 7.3720 -0.0172 -0.7017 H 0 0 0 0 0 0 7.9503 1.0802 2.3133 H 0 0 0 0 0 0 6.8841 -0.3108 2.5084 H 0 0 0 0 0 0 4.0974 1.4741 -0.1486 H 0 0 0 0 0 0 5.1430 2.8383 -0.3400 H 0 0 0 0 0 0 3.9111 4.0365 1.5595 H 0 0 0 0 0 0 2.8773 2.6878 1.7487 H 0 0 0 0 0 0 2.1282 1.1199 0.3470 H 0 0 0 0 0 0 0.1013 -0.1142 -0.1293 H 0 0 0 0 0 0 -1.9058 1.0419 -1.0440 H 0 0 0 0 0 0 -1.8175 3.4860 -1.4775 H 0 0 0 0 0 0 5.0176 4.8897 -0.1818 H 0 0 0 0 0 0 5.5860 7.0414 -1.1330 H 0 0 0 0 0 0 3.8211 8.5137 -2.0920 H 0 0 0 0 0 0 1.4557 7.7564 -2.0763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03315329 > -5.15782 > 6.9001e-05 > 1 > ZINC03315329-3346 $$$$ ZINC03315768 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.3146 -12.0160 0.3541 C 0 0 0 0 0 0 5.9791 -11.7258 0.0163 C 0 0 0 0 0 0 5.5424 -10.3882 -0.0489 C 0 0 0 0 0 0 6.4364 -9.3284 0.2309 C 0 0 0 0 0 0 7.7783 -9.6296 0.5612 C 0 0 0 0 0 0 8.2137 -10.9675 0.6263 C 0 0 0 0 0 0 5.9872 -7.9805 0.1205 N 0 0 0 0 0 0 6.2117 -7.0267 1.0670 C 0 0 0 0 0 0 6.8225 -7.2369 2.1131 O 0 0 0 0 0 0 5.6650 -5.6112 0.8230 C 0 0 0 0 0 0 4.9063 -5.4152 -0.4745 C 0 0 0 0 0 0 4.7349 -6.4327 -1.3369 C 0 0 0 0 0 0 5.2507 -7.6856 -1.0506 N 0 0 0 0 0 0 4.0143 -6.2989 -2.6234 C 0 0 0 0 0 0 3.9007 -7.2338 -3.4162 O 0 0 0 0 0 0 3.5047 -5.0735 -2.8277 O 0 0 0 0 0 0 2.8193 -4.7964 -4.0480 C 0 0 0 0 0 0 2.2826 -3.3620 -4.0400 C 0 0 0 0 0 0 1.9037 -2.8606 -5.0953 O 0 0 0 0 0 0 2.2447 -2.7466 -2.8438 N 0 0 0 0 0 0 1.8082 -1.4400 -2.4935 C 0 0 0 0 0 0 1.5385 -0.4160 -3.4318 C 0 0 0 0 0 0 1.1214 0.8555 -2.9945 C 0 0 0 0 0 0 0.9682 1.1399 -1.6237 C 0 0 0 0 0 0 1.2461 0.1152 -0.6860 C 0 0 0 0 0 0 1.6635 -1.1579 -1.1194 C 0 0 0 0 0 0 0.5557 2.4145 -1.2975 O 0 0 0 0 0 0 0.3805 2.7881 -0.0013 C 0 0 0 0 0 0 -0.5735 2.0421 0.6099 F 0 0 0 0 0 0 1.5357 2.7011 0.7046 F 0 0 0 0 0 0 7.6493 -13.0423 0.4069 H 0 0 0 0 0 0 5.2879 -12.5304 -0.1895 H 0 0 0 0 0 0 4.5120 -10.1818 -0.2994 H 0 0 0 0 0 0 8.4793 -8.8341 0.7706 H 0 0 0 0 0 0 9.2388 -11.1874 0.8872 H 0 0 0 0 0 0 6.5031 -4.9150 0.8463 H 0 0 0 0 0 0 5.0107 -5.3506 1.6546 H 0 0 0 0 0 0 4.5250 -4.4240 -0.6689 H 0 0 0 0 0 0 5.1868 -8.4011 -1.7644 H 0 0 0 0 0 0 1.9800 -5.4808 -4.1848 H 0 0 0 0 0 0 3.4924 -4.9199 -4.8985 H 0 0 0 0 0 0 2.5643 -3.3311 -2.0870 H 0 0 0 0 0 0 1.6478 -0.5728 -4.4940 H 0 0 0 0 0 0 0.9175 1.6262 -3.7231 H 0 0 0 0 0 0 1.1458 0.2826 0.3756 H 0 0 0 0 0 0 1.8662 -1.9167 -0.3781 H 0 0 0 0 0 0 0.0549 3.8271 0.0218 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 M END > ZINC03315768 > 3.7585 > 0.000123235 > 1 > ZINC03315768-3347 $$$$ ZINC03316599 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.3732 15.4205 -0.0321 C 0 0 0 0 0 0 3.8319 13.9802 0.0727 C 0 0 0 0 0 0 5.1997 13.6834 0.2374 C 0 0 0 0 0 0 5.6306 12.3462 0.3381 C 0 0 0 0 0 0 4.6915 11.2882 0.2777 C 0 0 0 0 0 0 3.3223 11.5918 0.1120 C 0 0 0 0 0 0 2.8948 12.9294 0.0116 C 0 0 0 0 0 0 2.0343 10.1871 0.0241 Br 0 0 0 0 0 0 5.0273 9.9110 0.3659 N 0 0 0 0 0 0 6.1997 9.2977 0.5959 C 0 0 0 0 0 0 7.2674 9.8781 0.7728 O 0 0 0 0 0 0 6.1634 7.7660 0.6350 C 0 0 0 0 0 0 4.8236 7.3023 0.4689 O 0 0 0 0 0 0 4.5764 5.9913 0.4793 C 0 0 0 0 0 0 5.4165 5.1072 0.6343 O 0 0 0 0 0 0 3.0943 5.6847 0.2882 C 0 0 0 0 0 0 2.8058 4.1800 0.1371 C 0 0 0 0 0 0 1.3320 3.9036 -0.0536 C 0 0 0 0 0 0 0.6104 4.0405 1.1334 N 0 0 0 0 0 0 1.0806 4.2770 1.9898 H 0 0 0 0 0 0 -0.7168 3.8644 1.1984 C 0 0 0 0 0 0 -1.3433 3.9899 2.2487 O 0 0 0 0 0 0 -1.3819 3.5052 -0.1002 C 0 0 0 0 0 0 -2.7734 3.2873 -0.1799 C 0 0 0 0 0 0 -3.3616 2.9518 -1.4149 C 0 0 0 0 0 0 -2.5599 2.8345 -2.5671 C 0 0 0 0 0 0 -1.1701 3.0519 -2.4888 C 0 0 0 0 0 0 -0.5701 3.3882 -1.2582 C 0 0 0 0 0 0 0.8190 3.6017 -1.2066 N 0 0 0 0 0 0 3.1902 15.8310 0.9613 H 0 0 0 0 0 0 4.1291 16.0345 -0.5229 H 0 0 0 0 0 0 2.4520 15.4978 -0.6104 H 0 0 0 0 0 0 5.9288 14.4799 0.2876 H 0 0 0 0 0 0 6.6871 12.1626 0.4594 H 0 0 0 0 0 0 1.8429 13.1411 -0.1122 H 0 0 0 0 0 0 4.2488 9.2743 0.2593 H 0 0 0 0 0 0 6.5709 7.4280 1.5897 H 0 0 0 0 0 0 6.8049 7.3777 -0.1582 H 0 0 0 0 0 0 2.7446 6.2177 -0.5966 H 0 0 0 0 0 0 2.5502 6.0942 1.1392 H 0 0 0 0 0 0 3.1643 3.6342 1.0114 H 0 0 0 0 0 0 3.3553 3.7759 -0.7151 H 0 0 0 0 0 0 -3.3867 3.3777 0.7058 H 0 0 0 0 0 0 -4.4273 2.7843 -1.4775 H 0 0 0 0 0 0 -3.0111 2.5769 -3.5142 H 0 0 0 0 0 0 -0.5634 2.9596 -3.3783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03316599 > -43.507 > 0.000105502 > 1 > ZINC03316599-3348 $$$$ ZINC03316599 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.4002 15.3064 -0.0228 C 0 0 0 0 0 0 3.8552 13.8618 0.0209 C 0 0 0 0 0 0 5.2267 13.5546 0.1218 C 0 0 0 0 0 0 5.6544 12.2131 0.1601 C 0 0 0 0 0 0 4.7093 11.1604 0.0949 C 0 0 0 0 0 0 3.3362 11.4750 -0.0064 C 0 0 0 0 0 0 2.9119 12.8169 -0.0444 C 0 0 0 0 0 0 2.0371 10.0811 -0.0944 Br 0 0 0 0 0 0 5.0427 9.7797 0.1292 N 0 0 0 0 0 0 6.2319 9.1565 0.1677 C 0 0 0 0 0 0 7.3186 9.7289 0.1854 O 0 0 0 0 0 0 6.1923 7.6247 0.1881 C 0 0 0 0 0 0 4.8420 7.1675 0.1311 O 0 0 0 0 0 0 4.5926 5.8551 0.1335 C 0 0 0 0 0 0 5.4452 4.9695 0.1792 O 0 0 0 0 0 0 3.1018 5.5566 0.0698 C 0 0 0 0 0 0 2.7913 4.0555 0.0952 C 0 0 0 0 0 0 1.3017 3.8237 0.0285 C 0 0 0 0 0 0 0.6501 3.8104 1.1827 N 0 0 0 0 0 0 -2.2671 3.4986 2.2064 H 0 0 0 0 0 0 -0.6798 3.6684 1.1359 C 0 0 0 0 0 0 -1.3458 3.6398 2.3246 O 0 0 0 0 0 0 -1.3683 3.5560 -0.0873 C 0 0 0 0 0 0 -2.7721 3.4072 -0.1808 C 0 0 0 0 0 0 -3.3814 3.3053 -1.4463 C 0 0 0 0 0 0 -2.5944 3.3528 -2.6117 C 0 0 0 0 0 0 -1.1985 3.5023 -2.5082 C 0 0 0 0 0 0 -0.5680 3.6047 -1.2543 C 0 0 0 0 0 0 0.7640 3.7483 -1.1812 N 0 0 0 0 0 0 4.0605 15.9400 0.5703 H 0 0 0 0 0 0 3.4055 15.6722 -1.0499 H 0 0 0 0 0 0 2.3899 15.4116 0.3740 H 0 0 0 0 0 0 5.9613 14.3460 0.1708 H 0 0 0 0 0 0 6.7134 12.0227 0.2411 H 0 0 0 0 0 0 1.8573 13.0361 -0.1243 H 0 0 0 0 0 0 4.2530 9.1474 0.1074 H 0 0 0 0 0 0 6.6786 7.2715 1.0993 H 0 0 0 0 0 0 6.7617 7.2461 -0.6628 H 0 0 0 0 0 0 2.6936 5.9978 -0.8393 H 0 0 0 0 0 0 2.6091 6.0444 0.9107 H 0 0 0 0 0 0 3.1865 3.5978 1.0035 H 0 0 0 0 0 0 3.2727 3.5493 -0.7428 H 0 0 0 0 0 0 -3.3953 3.3710 0.6987 H 0 0 0 0 0 0 -4.4549 3.1912 -1.5264 H 0 0 0 0 0 0 -3.0596 3.2751 -3.5840 H 0 0 0 0 0 0 -0.5854 3.5400 -3.3952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03316599 > -134.472 > 0.000142134 > 1 > ZINC03316599-3349 $$$$ ZINC03317027 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.2798 8.4176 0.7038 C 0 0 0 0 0 0 5.3500 8.1239 2.2131 C 0 0 0 0 0 0 5.5941 9.4159 3.0053 C 0 0 0 0 0 0 4.0919 7.3993 2.7285 C 0 0 0 0 0 0 3.8784 6.1435 2.0251 N 0 0 0 0 0 0 2.8862 5.2909 2.2999 C 0 0 0 0 0 0 2.0398 5.4999 3.1658 O 0 0 0 0 0 0 2.8136 4.0774 1.4216 C 0 0 0 0 0 0 3.9858 3.4540 0.9345 C 0 0 0 0 0 0 3.8911 2.3078 0.1223 C 0 0 0 0 0 0 2.6302 1.7691 -0.1941 C 0 0 0 0 0 0 1.4546 2.3660 0.3097 C 0 0 0 0 0 0 1.5545 3.5215 1.1102 C 0 0 0 0 0 0 0.2371 1.8646 0.0403 N 0 0 0 0 0 0 -0.2338 0.2233 -0.1857 S 0 0 0 0 0 0 -1.6903 0.2248 0.0067 O 0 0 0 0 0 0 0.3781 -0.2088 -1.4508 O 0 0 0 0 0 0 0.5412 -0.6237 1.1907 C 0 0 0 0 0 0 1.6904 -1.4112 0.9779 C 0 0 0 0 0 0 2.3049 -2.0559 2.0710 C 0 0 0 0 0 0 1.7697 -1.9108 3.3669 C 0 0 0 0 0 0 0.6187 -1.1238 3.5740 C 0 0 0 0 0 0 0.0011 -0.4776 2.4835 C 0 0 0 0 0 0 2.6032 -2.7785 4.8390 Br 0 0 0 0 0 0 5.2079 7.5056 0.1115 H 0 0 0 0 0 0 4.4160 9.0382 0.4620 H 0 0 0 0 0 0 6.1708 8.9480 0.3661 H 0 0 0 0 0 0 6.2089 7.4730 2.3864 H 0 0 0 0 0 0 5.6927 9.2120 4.0722 H 0 0 0 0 0 0 6.5107 9.9109 2.6825 H 0 0 0 0 0 0 4.7730 10.1225 2.8780 H 0 0 0 0 0 0 3.2101 8.0316 2.6061 H 0 0 0 0 0 0 4.1845 7.1960 3.7974 H 0 0 0 0 0 0 4.4886 5.9202 1.2562 H 0 0 0 0 0 0 4.9629 3.8422 1.1843 H 0 0 0 0 0 0 4.7863 1.8382 -0.2592 H 0 0 0 0 0 0 2.5788 0.8987 -0.8319 H 0 0 0 0 0 0 0.6642 3.9924 1.5042 H 0 0 0 0 0 0 -0.5465 2.4561 0.2633 H 0 0 0 0 0 0 2.0927 -1.5146 -0.0194 H 0 0 0 0 0 0 3.1865 -2.6614 1.9189 H 0 0 0 0 0 0 0.2130 -1.0169 4.5696 H 0 0 0 0 0 0 -0.8809 0.1295 2.6278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03317027 > -27.3926 > 7.34199e-05 > 1 > ZINC03317027-3350 $$$$ ZINC03317467 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.5761 2.9258 1.3793 C 0 0 0 0 0 0 -8.4087 2.1670 0.7816 C 0 0 0 0 0 0 -8.5509 1.5112 -0.4574 C 0 0 0 0 0 0 -7.4697 0.8015 -1.0151 C 0 0 0 0 0 0 -6.2299 0.7382 -0.3336 C 0 0 0 0 0 0 -6.0938 1.3975 0.9083 C 0 0 0 0 0 0 -7.1765 2.1062 1.4627 C 0 0 0 0 0 0 -4.4383 1.3341 1.8533 Br 0 0 0 0 0 0 -5.0833 0.0536 -0.8180 N 0 0 0 0 0 0 -4.9008 -0.7041 -1.9129 C 0 0 0 0 0 0 -5.7728 -0.9572 -2.7398 O 0 0 0 0 0 0 -3.4940 -1.2802 -2.1045 C 0 0 0 0 0 0 -2.5873 -0.6199 -1.2260 O 0 0 0 0 0 0 -1.2894 -0.9447 -1.2237 C 0 0 0 0 0 0 -0.8126 -1.8309 -1.9321 O 0 0 0 0 0 0 -0.5001 -0.1696 -0.2361 C 0 0 0 0 0 0 0.5044 -0.8103 0.4028 C 0 0 0 0 0 0 1.2520 -0.1918 1.4894 C 0 0 0 0 0 0 2.1880 -0.7283 2.0710 O 0 0 0 0 0 0 0.8452 1.0374 1.8492 N 0 0 0 0 0 0 1.3459 1.4613 2.6136 H 0 0 0 0 0 0 -0.1553 1.7992 1.1984 C 0 0 0 0 0 0 -0.8503 1.2409 0.0999 C 0 0 0 0 0 0 -1.7472 2.0739 -0.6175 C 0 0 0 0 0 0 -2.0006 3.3927 -0.1930 C 0 0 0 0 0 0 -1.3435 3.9104 0.9377 C 0 0 0 0 0 0 -0.4097 3.1172 1.6281 C 0 0 0 0 0 0 -10.1949 3.3662 0.5968 H 0 0 0 0 0 0 -10.1985 2.2542 1.9713 H 0 0 0 0 0 0 -9.2299 3.7325 2.0263 H 0 0 0 0 0 0 -9.4912 1.5475 -0.9894 H 0 0 0 0 0 0 -7.6209 0.3170 -1.9673 H 0 0 0 0 0 0 -7.0528 2.6008 2.4149 H 0 0 0 0 0 0 -4.2563 0.1464 -0.2422 H 0 0 0 0 0 0 -3.1899 -1.1431 -3.1438 H 0 0 0 0 0 0 -3.5182 -2.3519 -1.8996 H 0 0 0 0 0 0 0.7372 -1.8370 0.1572 H 0 0 0 0 0 0 -2.2526 1.7311 -1.5066 H 0 0 0 0 0 0 -2.6985 4.0105 -0.7402 H 0 0 0 0 0 0 -1.5391 4.9225 1.2617 H 0 0 0 0 0 0 0.1166 3.5329 2.4751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03317467 > -18.6119 > 0.00016031 > 1 > ZINC03317467-3351 $$$$ ZINC03319237 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 15.5677 -8.3564 1.1637 C 0 0 0 0 0 0 14.3271 -8.2098 1.8387 O 0 0 0 0 0 0 13.2934 -7.5893 1.1727 C 0 0 0 0 0 0 12.0810 -7.4412 1.8733 C 0 0 0 0 0 0 10.9703 -6.8193 1.2727 C 0 0 0 0 0 0 11.0580 -6.3285 -0.0468 C 0 0 0 0 0 0 12.2658 -6.4798 -0.7571 C 0 0 0 0 0 0 13.3766 -7.1018 -0.1547 C 0 0 0 0 0 0 10.0116 -5.7414 -0.6560 N 0 0 0 0 0 0 8.9661 -4.9330 -0.2230 C 0 0 0 0 0 0 8.7375 -4.5867 1.0476 N 0 0 0 0 0 0 7.6206 -3.7736 1.1746 N 0 0 0 0 0 0 7.0389 -3.5252 -0.0042 C 0 0 0 0 0 0 7.8234 -4.2802 -1.3850 S 0 0 0 0 0 0 5.5996 -2.5328 -0.2304 S 0 0 0 0 0 0 5.3293 -2.0035 1.4992 C 0 0 0 0 0 0 4.1278 -1.0806 1.7101 C 0 0 0 0 0 0 3.9523 -0.5813 2.8181 O 0 0 0 0 0 0 3.3355 -0.8716 0.6438 N 0 0 0 0 0 0 2.1623 -0.0784 0.5122 C 0 0 0 0 0 0 1.4227 0.4259 1.6094 C 0 0 0 0 0 0 0.2654 1.1979 1.3920 C 0 0 0 0 0 0 -0.1721 1.4741 0.0841 C 0 0 0 0 0 0 0.5443 0.9458 -1.0202 C 0 0 0 0 0 0 1.7074 0.1841 -0.7981 C 0 0 0 0 0 0 0.1312 1.1685 -2.3145 O 0 0 0 0 0 0 -1.2093 1.6332 -2.4318 C 0 0 0 0 0 0 -1.4550 2.7571 -1.4131 C 0 0 0 0 0 0 -1.2978 2.2448 -0.0948 O 0 0 0 0 0 0 15.4639 -8.9701 0.2680 H 0 0 0 0 0 0 15.9911 -7.3882 0.8929 H 0 0 0 0 0 0 16.2789 -8.8539 1.8230 H 0 0 0 0 0 0 12.0019 -7.8101 2.8852 H 0 0 0 0 0 0 10.0544 -6.7295 1.8378 H 0 0 0 0 0 0 12.3587 -6.1150 -1.7692 H 0 0 0 0 0 0 14.2823 -7.1921 -0.7334 H 0 0 0 0 0 0 10.0767 -5.7639 -1.6609 H 0 0 0 0 0 0 6.2201 -1.4874 1.8596 H 0 0 0 0 0 0 5.1936 -2.8833 2.1291 H 0 0 0 0 0 0 3.6674 -1.3230 -0.1966 H 0 0 0 0 0 0 1.7185 0.2343 2.6297 H 0 0 0 0 0 0 -0.2868 1.5865 2.2347 H 0 0 0 0 0 0 2.2448 -0.1996 -1.6524 H 0 0 0 0 0 0 -1.3690 1.9982 -3.4465 H 0 0 0 0 0 0 -1.9034 0.8067 -2.2722 H 0 0 0 0 0 0 -0.7634 3.5853 -1.5741 H 0 0 0 0 0 0 -2.4648 3.1535 -1.5198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03319237 > -6.30234 > 6.49158e-05 > 1 > ZINC03319237-3352 $$$$ ZINC03319985 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2847 10.3437 -1.5203 C 0 0 0 0 0 0 3.0204 9.5972 -1.0381 C 0 0 1 0 0 0 3.1548 8.0713 -1.1294 C 0 0 0 0 0 0 3.4380 7.4418 -2.1479 O 0 0 0 0 0 0 2.9796 7.5467 0.0844 N 0 0 0 0 0 0 2.9156 8.4999 1.0169 C 0 0 0 0 0 0 2.8568 8.3363 2.2318 O 0 0 0 0 0 0 2.9872 9.6873 0.4153 N 0 0 0 0 0 0 3.0833 6.1173 0.3831 C 0 0 0 0 0 0 1.7055 5.4502 0.3378 C 0 0 0 0 0 0 0.6894 6.1419 0.2710 O 0 0 0 0 0 0 1.7172 4.1093 0.3824 N 0 0 0 0 0 0 0.6512 3.1709 0.3599 C 0 0 0 0 0 0 -0.7195 3.5162 0.2760 C 0 0 0 0 0 0 -1.7031 2.5106 0.2592 C 0 0 0 0 0 0 -1.3273 1.1576 0.3258 C 0 0 0 0 0 0 0.0333 0.8077 0.4090 C 0 0 0 0 0 0 1.0341 1.8115 0.4265 C 0 0 0 0 0 0 2.3880 1.5465 0.5066 O 0 0 0 0 0 0 2.8043 0.1895 0.5589 C 0 0 0 0 0 0 1.7020 10.0761 -1.7040 C 0 0 0 0 0 0 0.6391 10.5514 -0.8867 C 0 0 0 0 0 0 -0.5797 10.9875 -1.4372 C 0 0 0 0 0 0 -0.7708 10.9625 -2.8265 C 0 0 0 0 0 0 0.2625 10.5000 -3.6570 C 0 0 0 0 0 0 1.4874 10.0600 -3.1166 C 0 0 0 0 0 0 2.6680 9.5286 -4.2611 Cl 0 0 0 0 0 0 5.1664 10.0320 -0.9588 H 0 0 0 0 0 0 4.5183 10.1588 -2.5656 H 0 0 0 0 0 0 4.1769 11.4208 -1.3932 H 0 0 0 0 0 0 2.9638 10.5573 0.9199 H 0 0 0 0 0 0 3.5169 5.9613 1.3722 H 0 0 0 0 0 0 3.7487 5.6254 -0.3285 H 0 0 0 0 0 0 2.6241 3.6705 0.4356 H 0 0 0 0 0 0 -1.0465 4.5429 0.2223 H 0 0 0 0 0 0 -2.7470 2.7817 0.1946 H 0 0 0 0 0 0 -2.0842 0.3867 0.3126 H 0 0 0 0 0 0 0.2817 -0.2409 0.4583 H 0 0 0 0 0 0 3.8922 0.1483 0.6117 H 0 0 0 0 0 0 2.4128 -0.3140 1.4439 H 0 0 0 0 0 0 2.4976 -0.3566 -0.3343 H 0 0 0 0 0 0 0.7223 10.5842 0.1887 H 0 0 0 0 0 0 -1.3717 11.3361 -0.7894 H 0 0 0 0 0 0 -1.7061 11.2928 -3.2547 H 0 0 0 0 0 0 0.1165 10.4787 -4.7272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03319985 > 2_R_8_3_21_1 > -33.0808 > 0.000126708 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03319985-3353 $$$$ ZINC03319987 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0934 -5.0702 -1.8155 C 0 0 0 0 0 0 -1.1830 -4.4511 -0.9114 C 0 0 2 0 0 0 -1.1774 -2.9162 -0.9477 C 0 0 0 0 0 0 -1.4768 -2.2251 -1.9203 O 0 0 0 0 0 0 -0.8142 -2.4537 0.2495 N 0 0 0 0 0 0 -0.6159 -3.4486 1.1166 C 0 0 0 0 0 0 -0.3646 -3.3410 2.3130 O 0 0 0 0 0 0 -0.7431 -4.6061 0.4687 N 0 0 0 0 0 0 -0.8006 -1.0354 0.6111 C 0 0 0 0 0 0 0.5830 -0.4222 0.3733 C 0 0 0 0 0 0 1.5369 -1.1472 0.0905 O 0 0 0 0 0 0 0.6468 0.9117 0.5025 N 0 0 0 0 0 0 1.7403 1.8066 0.3578 C 0 0 0 0 0 0 3.0633 1.4120 0.0431 C 0 0 0 0 0 0 4.0797 2.3768 -0.0788 C 0 0 0 0 0 0 3.7845 3.7379 0.1124 C 0 0 0 0 0 0 2.4718 4.1367 0.4261 C 0 0 0 0 0 0 1.4386 3.1743 0.5516 C 0 0 0 0 0 0 0.1280 3.4881 0.8577 O 0 0 0 0 0 0 -0.2092 4.8557 1.0407 C 0 0 0 0 0 0 -2.6125 -5.0090 -1.1538 C 0 0 0 0 0 0 -3.3330 -5.5774 -0.0664 C 0 0 0 0 0 0 -4.6332 -6.0901 -0.2269 C 0 0 0 0 0 0 -5.2526 -6.0501 -1.4846 C 0 0 0 0 0 0 -4.5636 -5.4972 -2.5758 C 0 0 0 0 0 0 -3.2606 -4.9810 -2.4274 C 0 0 0 0 0 0 -2.5370 -4.3448 -3.8618 Cl 0 0 0 0 0 0 -0.0945 -6.1578 -1.7466 H 0 0 0 0 0 0 -0.2032 -4.8051 -2.8638 H 0 0 0 0 0 0 0.9004 -4.7230 -1.5278 H 0 0 0 0 0 0 -0.6170 -5.4984 0.9160 H 0 0 0 0 0 0 -1.0686 -0.9052 1.6608 H 0 0 0 0 0 0 -1.5446 -0.4882 0.0296 H 0 0 0 0 0 0 -0.2160 1.3817 0.7314 H 0 0 0 0 0 0 3.3283 0.3775 -0.1106 H 0 0 0 0 0 0 5.0868 2.0682 -0.3197 H 0 0 0 0 0 0 4.5665 4.4775 0.0183 H 0 0 0 0 0 0 2.2850 5.1899 0.5657 H 0 0 0 0 0 0 -1.2725 4.9373 1.2662 H 0 0 0 0 0 0 0.3386 5.2933 1.8763 H 0 0 0 0 0 0 -0.0191 5.4379 0.1379 H 0 0 0 0 0 0 -2.9125 -5.6319 0.9259 H 0 0 0 0 0 0 -5.1566 -6.5135 0.6189 H 0 0 0 0 0 0 -6.2513 -6.4415 -1.6142 H 0 0 0 0 0 0 -5.0385 -5.4668 -3.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03319987 > 2_S_8_3_21_1 > -32.745 > 6.83138e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03319987-3354 $$$$ ZINC03320257 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6418 3.5823 0.1350 C 0 0 0 0 0 0 -1.2014 2.7971 1.3754 C 0 0 0 0 0 0 -0.6659 1.4808 1.0232 N 0 0 0 0 0 0 0.6321 1.3207 0.6984 C 0 0 0 0 0 0 1.6424 2.3023 0.6538 C 0 0 0 0 0 0 2.9470 1.9178 0.2889 C 0 0 0 0 0 0 3.2377 0.5719 -0.0284 C 0 0 0 0 0 0 4.5550 0.2188 -0.3878 C 0 0 0 0 0 0 4.8696 -1.1139 -0.7096 C 0 0 0 0 0 0 3.8663 -2.0986 -0.6731 C 0 0 0 0 0 0 2.5488 -1.7536 -0.3157 C 0 0 0 0 0 0 2.2159 -0.4180 0.0106 C 0 0 0 0 0 0 0.9068 -0.0080 0.3778 C 0 0 0 0 0 0 -0.3717 -0.8167 0.4915 C 0 0 0 0 0 0 -1.3703 0.2692 0.9114 C 0 0 0 0 0 0 -2.6843 -0.0171 1.0904 C 0 0 0 0 0 0 -3.7442 0.9102 1.4937 C 0 0 0 0 0 0 -4.4764 1.4706 0.6784 O 0 0 0 0 0 0 -3.9542 1.1111 2.9938 C 0 0 0 0 0 0 -4.7314 2.7109 3.3895 S 0 0 0 0 0 0 -4.8758 2.4992 5.1250 C 0 0 0 0 0 0 -5.5222 3.3934 5.8815 N 0 0 0 0 0 0 -5.9772 4.2337 5.5723 H 0 0 0 0 0 0 -5.4053 2.8789 7.1065 C 0 0 0 0 0 0 -4.7313 1.7345 7.1502 N 0 0 0 0 0 0 -4.3784 1.4809 5.8358 N 0 0 0 0 0 0 -5.9522 3.5156 8.1983 N 0 0 0 0 0 0 -0.2736 -1.8857 1.5998 C 0 0 0 0 0 0 -0.7910 -1.4144 -0.8687 C 0 0 0 0 0 0 -0.8108 3.7399 -0.5524 H 0 0 0 0 0 0 -2.4256 3.0520 -0.4068 H 0 0 0 0 0 0 -2.0368 4.5589 0.4140 H 0 0 0 0 0 0 -2.0178 2.7204 2.0858 H 0 0 0 0 0 0 -0.4479 3.3679 1.9173 H 0 0 0 0 0 0 1.4408 3.3362 0.8855 H 0 0 0 0 0 0 3.7262 2.6645 0.2528 H 0 0 0 0 0 0 5.3315 0.9692 -0.4186 H 0 0 0 0 0 0 5.8800 -1.3801 -0.9842 H 0 0 0 0 0 0 4.1066 -3.1226 -0.9198 H 0 0 0 0 0 0 1.8108 -2.5368 -0.2989 H 0 0 0 0 0 0 -3.0153 -1.0310 0.9305 H 0 0 0 0 0 0 -4.5843 0.3041 3.3673 H 0 0 0 0 0 0 -2.9944 1.0384 3.5061 H 0 0 0 0 0 0 -5.8457 3.0932 9.1099 H 0 0 0 0 0 0 -6.4665 4.3803 8.1510 H 0 0 0 0 0 0 -1.2138 -2.4227 1.7227 H 0 0 0 0 0 0 0.4918 -2.6317 1.4001 H 0 0 0 0 0 0 -0.0317 -1.4267 2.5593 H 0 0 0 0 0 0 -0.9172 -0.6267 -1.6128 H 0 0 0 0 0 0 -0.0614 -2.1154 -1.2664 H 0 0 0 0 0 0 -1.7368 -1.9507 -0.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03320257 > -12.8097 > 7.58655e-05 > 1 > ZINC03320257-3355 $$$$ ZINC03320884 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.4896 7.9910 0.7290 C 0 0 0 0 0 0 5.4937 8.9957 -0.4079 C 0 0 0 0 0 0 6.3419 8.8967 -1.4434 C 0 0 0 0 0 0 4.4871 10.1252 -0.3037 C 0 0 0 0 0 0 3.1297 9.5982 -0.2476 N 0 0 0 0 0 0 2.0071 10.3455 -0.1167 C 0 0 0 0 0 0 1.9256 11.9997 -0.0030 S 0 0 0 0 0 0 0.8861 9.5860 -0.0831 N 0 0 0 0 0 0 0.8443 8.2265 -0.1587 N 0 0 0 0 0 0 -0.3168 7.6779 -0.1027 C 0 0 0 0 0 0 -0.5007 6.2194 -0.1724 C 0 0 0 0 0 0 -1.8047 5.6846 -0.0920 C 0 0 0 0 0 0 -2.0118 4.2926 -0.1568 C 0 0 0 0 0 0 -0.9162 3.4152 -0.3166 C 0 0 0 0 0 0 0.3879 3.9450 -0.3807 C 0 0 0 0 0 0 0.5955 5.3368 -0.3145 C 0 0 0 0 0 0 -1.0862 2.0524 -0.3556 O 0 0 0 0 0 0 -1.7721 1.4673 -1.3686 C 0 0 0 0 0 0 -2.2719 2.0825 -2.3126 O 0 0 0 0 0 0 -1.8625 -0.0106 -1.2286 C 0 0 0 0 0 0 -2.5369 -0.7707 -2.2054 C 0 0 0 0 0 0 -2.6117 -2.1676 -2.0554 C 0 0 0 0 0 0 -2.0082 -2.7563 -0.9322 C 0 0 0 0 0 0 -1.3609 -2.0437 0.0085 N 0 0 0 0 0 0 -1.2919 -0.7044 -0.1398 C 0 0 0 0 0 0 4.5377 7.4623 0.7792 H 0 0 0 0 0 0 6.2800 7.2495 0.6090 H 0 0 0 0 0 0 5.6471 8.5004 1.6801 H 0 0 0 0 0 0 6.3335 9.6219 -2.2444 H 0 0 0 0 0 0 7.0588 8.0914 -1.5101 H 0 0 0 0 0 0 4.5841 10.7993 -1.1565 H 0 0 0 0 0 0 4.6958 10.7076 0.5953 H 0 0 0 0 0 0 3.0003 8.5993 -0.3099 H 0 0 0 0 0 0 0.0013 10.0653 0.0111 H 0 0 0 0 0 0 -1.2105 8.2963 0.0004 H 0 0 0 0 0 0 -2.6584 6.3375 0.0204 H 0 0 0 0 0 0 -3.0159 3.8986 -0.0923 H 0 0 0 0 0 0 1.2343 3.2817 -0.4855 H 0 0 0 0 0 0 1.6043 5.7195 -0.3735 H 0 0 0 0 0 0 -2.9938 -0.2961 -3.0623 H 0 0 0 0 0 0 -3.1212 -2.7777 -2.7866 H 0 0 0 0 0 0 -2.0461 -3.8257 -0.7855 H 0 0 0 0 0 0 -0.7605 -0.1879 0.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC03320884 > -29.1649 > 6.17589e-05 > 1 > ZINC03320884-3356 $$$$ ZINC03321769 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6243 -7.2855 -2.0063 C 0 0 0 0 0 0 1.2292 -6.1512 -1.0593 C 0 0 0 0 0 0 1.6279 -4.9208 -1.6457 O 0 0 0 0 0 0 1.3900 -3.7561 -0.9498 C 0 0 0 0 0 0 1.8418 -2.5593 -1.5384 C 0 0 0 0 0 0 1.6411 -1.3198 -0.9026 C 0 0 0 0 0 0 0.9720 -1.2535 0.3396 C 0 0 0 0 0 0 0.5282 -2.4543 0.9403 C 0 0 0 0 0 0 0.7312 -3.6931 0.3024 C 0 0 0 0 0 0 0.7656 0.0088 0.9726 N 0 0 0 0 0 0 1.7400 0.8583 1.3061 C 0 0 0 0 0 0 2.9268 0.8264 0.9960 O 0 0 0 0 0 0 1.1473 1.7802 2.0564 N 0 0 0 0 0 0 1.6138 2.5718 2.4728 H 0 0 0 0 0 0 -0.1790 1.5958 2.2239 N 0 0 0 0 0 0 -0.3937 0.5198 1.5468 C 0 0 0 0 0 0 -1.9405 -0.3697 1.1891 S 0 0 0 0 0 0 -3.1317 0.6662 2.0944 C 0 0 0 0 0 0 -4.5783 0.1835 2.0017 C 0 0 0 0 0 0 -5.3492 0.4432 2.9217 O 0 0 0 0 0 0 -4.9124 -0.5017 0.8933 N 0 0 0 0 0 0 -6.1494 -1.0979 0.5249 C 0 0 0 0 0 0 -7.3913 -0.6962 1.0742 C 0 0 0 0 0 0 -8.5882 -1.3069 0.6555 C 0 0 0 0 0 0 -8.5596 -2.3185 -0.3206 C 0 0 0 0 0 0 -7.3323 -2.7169 -0.8809 C 0 0 0 0 0 0 -6.1271 -2.1110 -0.4666 C 0 0 0 0 0 0 -4.8189 -2.5673 -1.0923 C 0 0 0 0 0 0 2.7017 -7.2964 -2.1723 H 0 0 0 0 0 0 1.3377 -8.2544 -1.5974 H 0 0 0 0 0 0 1.1376 -7.1720 -2.9751 H 0 0 0 0 0 0 1.7204 -6.2908 -0.0949 H 0 0 0 0 0 0 0.1499 -6.1654 -0.9004 H 0 0 0 0 0 0 2.3543 -2.5950 -2.4885 H 0 0 0 0 0 0 2.0077 -0.4198 -1.3757 H 0 0 0 0 0 0 0.0347 -2.4373 1.9010 H 0 0 0 0 0 0 0.3746 -4.5825 0.7982 H 0 0 0 0 0 0 -2.8402 0.7021 3.1448 H 0 0 0 0 0 0 -3.0820 1.6876 1.7164 H 0 0 0 0 0 0 -4.1442 -0.6888 0.2689 H 0 0 0 0 0 0 -7.4535 0.0864 1.8153 H 0 0 0 0 0 0 -9.5292 -0.9943 1.0842 H 0 0 0 0 0 0 -9.4792 -2.7864 -0.6415 H 0 0 0 0 0 0 -7.3241 -3.4930 -1.6324 H 0 0 0 0 0 0 -4.1269 -2.9140 -0.3240 H 0 0 0 0 0 0 -4.9778 -3.3901 -1.7899 H 0 0 0 0 0 0 -4.3523 -1.7499 -1.6424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03321769 > 14.5085 > 8.04907e-05 > 1 > ZINC03321769-3357 $$$$ ZINC03322377 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5202 1.0240 -1.5858 C 0 0 0 0 0 0 -0.7844 1.3551 -0.2746 C 0 0 1 0 0 0 0.1472 0.7887 -0.2470 H 0 0 0 0 0 0 -0.3408 2.8259 -0.2606 C 0 0 0 0 0 0 0.4061 3.2317 -1.1477 O 0 0 0 0 0 0 -0.7968 3.5845 0.7516 N 0 0 0 0 0 0 -0.5690 4.9573 1.0385 C 0 0 0 0 0 0 -0.1095 5.8948 0.0841 C 0 0 0 0 0 0 0.0723 7.2450 0.4399 C 0 0 0 0 0 0 -0.2134 7.6861 1.7534 C 0 0 0 0 0 0 -0.6689 6.7487 2.7034 C 0 0 0 0 0 0 -0.8538 5.3995 2.3468 C 0 0 0 0 0 0 -0.0315 9.0265 2.1915 N 0 0 0 0 0 0 0.0338 10.1546 1.4638 C 0 0 0 0 0 0 -0.0882 10.2128 0.2438 O 0 0 0 0 0 0 0.2519 11.4395 2.2510 C 0 0 0 0 0 0 -1.7833 0.8741 1.1840 S 0 0 0 0 0 0 -1.4669 -0.8575 1.2210 C 0 0 0 0 0 0 -0.6497 -1.5875 0.4589 N 0 0 0 0 0 0 -0.7787 -2.8819 0.9081 N 0 0 0 0 0 0 -1.6625 -2.8339 1.9094 C 0 0 0 0 0 0 -2.1302 -1.5818 2.1550 O 0 0 0 0 0 0 -2.1555 -3.9331 2.7312 C 0 0 0 0 0 0 -1.8210 -5.2611 2.6595 C 0 0 0 0 0 0 -2.5014 -6.0617 3.6253 C 0 0 0 0 0 0 -3.3463 -5.3312 4.4208 C 0 0 0 0 0 0 -3.3228 -3.6388 3.9977 S 0 0 0 0 0 0 -1.7279 -0.0424 -1.6697 H 0 0 0 0 0 0 -0.9238 1.3029 -2.4560 H 0 0 0 0 0 0 -2.4691 1.5569 -1.6525 H 0 0 0 0 0 0 -1.3559 3.0715 1.4177 H 0 0 0 0 0 0 0.1067 5.6063 -0.9336 H 0 0 0 0 0 0 0.4387 7.9240 -0.3156 H 0 0 0 0 0 0 -0.8899 7.0565 3.7147 H 0 0 0 0 0 0 -1.2112 4.7051 3.0930 H 0 0 0 0 0 0 0.0116 9.1559 3.1888 H 0 0 0 0 0 0 1.1761 11.3856 2.8263 H 0 0 0 0 0 0 0.3246 12.2906 1.5730 H 0 0 0 0 0 0 -0.5805 11.6184 2.9312 H 0 0 0 0 0 0 -1.1172 -5.6741 1.9507 H 0 0 0 0 0 0 -2.3482 -7.1293 3.6996 H 0 0 0 0 0 0 -3.9794 -5.6782 5.2258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03322377 > 2_S_17_4_1_3 > -13.4419 > 0.000104163 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03322377-3358 $$$$ ZINC03322379 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6835 8.6950 -2.9088 C 0 0 0 0 0 0 3.1068 9.3867 -1.6600 C 0 0 2 0 0 0 2.0632 9.6375 -1.8532 H 0 0 0 0 0 0 3.7917 10.7422 -1.4285 C 0 0 0 0 0 0 3.7371 11.5960 -2.3103 O 0 0 0 0 0 0 4.4059 10.9141 -0.2448 N 0 0 0 0 0 0 5.1160 12.0359 0.2613 C 0 0 0 0 0 0 5.6386 13.0685 -0.5521 C 0 0 0 0 0 0 6.3506 14.1387 0.0226 C 0 0 0 0 0 0 6.5641 14.1908 1.4202 C 0 0 0 0 0 0 6.0397 13.1614 2.2288 C 0 0 0 0 0 0 5.3307 12.0896 1.6538 C 0 0 0 0 0 0 7.2514 15.2504 2.0733 N 0 0 0 0 0 0 8.1304 16.1310 1.5649 C 0 0 0 0 0 0 8.5213 16.1429 0.4014 O 0 0 0 0 0 0 8.6785 17.1606 2.5436 C 0 0 0 0 0 0 3.1623 8.2762 -0.2039 S 0 0 0 0 0 0 1.7566 7.2669 -0.5279 C 0 0 0 0 0 0 0.8542 7.3576 -1.5071 N 0 0 0 0 0 0 -0.0325 6.3269 -1.2932 N 0 0 0 0 0 0 0.4014 5.6941 -0.1990 C 0 0 0 0 0 0 1.5260 6.2435 0.3303 O 0 0 0 0 0 0 -0.1786 4.5293 0.4592 C 0 0 0 0 0 0 -1.2993 3.8243 0.1018 C 0 0 0 0 0 0 -1.5766 2.7333 0.9790 C 0 0 0 0 0 0 -0.6618 2.6220 1.9943 C 0 0 0 0 0 0 0.5633 3.8599 1.8927 S 0 0 0 0 0 0 3.6445 9.3521 -3.7790 H 0 0 0 0 0 0 4.7251 8.4100 -2.7578 H 0 0 0 0 0 0 3.1232 7.7956 -3.1626 H 0 0 0 0 0 0 4.3042 10.1263 0.3785 H 0 0 0 0 0 0 5.5130 13.0623 -1.6244 H 0 0 0 0 0 0 6.7196 14.9131 -0.6333 H 0 0 0 0 0 0 6.1832 13.1782 3.2991 H 0 0 0 0 0 0 4.9470 11.3110 2.2967 H 0 0 0 0 0 0 7.0917 15.3267 3.0642 H 0 0 0 0 0 0 9.2352 16.6716 3.3427 H 0 0 0 0 0 0 9.3534 17.8473 2.0314 H 0 0 0 0 0 0 7.8687 17.7449 2.9803 H 0 0 0 0 0 0 -1.9187 4.0581 -0.7527 H 0 0 0 0 0 0 -2.4253 2.0793 0.8346 H 0 0 0 0 0 0 -0.6292 1.8938 2.7929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03322379 > 2_R_17_4_1_3 > -13.4419 > 8.25934e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03322379-3359 $$$$ ZINC03322478 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.9494 -0.2945 -0.2239 C 0 0 0 0 0 0 -12.8989 0.3323 -0.9438 O 0 0 0 0 0 0 -11.7163 0.5969 -0.2845 C 0 0 0 0 0 0 -11.4811 0.2568 1.0699 C 0 0 0 0 0 0 -10.2514 0.5551 1.6830 C 0 0 0 0 0 0 -9.2315 1.2069 0.9546 C 0 0 0 0 0 0 -9.4614 1.5366 -0.3972 C 0 0 0 0 0 0 -10.6982 1.2405 -1.0241 C 0 0 0 0 0 0 -10.9800 1.5448 -2.3407 O 0 0 0 0 0 0 -9.9958 2.2183 -3.1097 C 0 0 0 0 0 0 -7.9560 1.5281 1.4961 N 0 0 0 0 0 0 -7.5505 1.5962 2.7765 C 0 0 0 0 0 0 -8.2702 1.3799 3.7476 O 0 0 0 0 0 0 -6.0888 1.9796 3.0102 C 0 0 0 0 0 0 -5.1896 2.5283 1.5171 S 0 0 0 0 0 0 -3.6262 2.8524 2.2641 C 0 0 0 0 0 0 -3.2708 2.6614 3.5484 N 0 0 0 0 0 0 -1.9097 3.0609 3.6913 N 0 0 0 0 0 0 -1.5332 3.4613 2.5048 C 0 0 0 0 0 0 -2.5569 3.3367 1.6536 N 0 0 0 0 0 0 -2.2063 3.7408 0.4165 C 0 0 0 0 0 0 -2.8905 3.8095 -0.7931 C 0 0 0 0 0 0 -2.1510 4.3039 -1.8891 C 0 0 0 0 0 0 -0.8017 4.7006 -1.7527 C 0 0 0 0 0 0 -0.1252 4.6230 -0.5153 C 0 0 0 0 0 0 -0.8598 4.1351 0.5604 C 0 0 0 0 0 0 -0.4621 3.9541 1.8609 N 0 0 0 0 0 0 0.4601 4.1657 2.2080 H 0 0 0 0 0 0 -13.6566 -1.2847 0.1274 H 0 0 0 0 0 0 -14.2694 0.3121 0.6243 H 0 0 0 0 0 0 -14.8095 -0.4200 -0.8815 H 0 0 0 0 0 0 -12.2300 -0.2394 1.6666 H 0 0 0 0 0 0 -10.1149 0.2654 2.7140 H 0 0 0 0 0 0 -8.6729 2.0264 -0.9455 H 0 0 0 0 0 0 -10.3837 2.3934 -4.1131 H 0 0 0 0 0 0 -9.7482 3.1892 -2.6786 H 0 0 0 0 0 0 -9.0885 1.6209 -3.2073 H 0 0 0 0 0 0 -7.2411 1.7973 0.8361 H 0 0 0 0 0 0 -5.5772 1.1189 3.4426 H 0 0 0 0 0 0 -6.0589 2.7743 3.7568 H 0 0 0 0 0 0 -3.9215 3.5072 -0.8994 H 0 0 0 0 0 0 -2.6285 4.3809 -2.8556 H 0 0 0 0 0 0 -0.2724 5.0736 -2.6180 H 0 0 0 0 0 0 0.9066 4.9292 -0.4220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03322478 > 20.1862 > 0.000118849 > 1 > ZINC03322478-3360 $$$$ ZINC03322997 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.6062 -1.3706 -1.1168 C 0 0 0 0 0 0 -4.8660 -0.5889 0.1790 C 0 0 0 0 0 0 -4.5408 -1.4577 1.4053 C 0 0 0 0 0 0 -4.0777 0.7400 0.1751 C 0 0 0 0 0 0 -4.3468 1.6714 1.3924 C 0 0 1 0 0 0 -4.0160 1.1384 2.2841 H 0 0 0 0 0 0 -3.5137 2.9633 1.3187 C 0 0 0 0 0 0 -3.9833 4.1004 1.3430 O 0 0 0 0 0 0 -2.2100 2.6771 1.2559 O 0 0 0 0 0 0 -1.2605 3.7363 1.1632 C 0 0 0 0 0 0 0.1475 3.1552 1.0089 C 0 0 0 0 0 0 1.0543 3.8614 0.5748 O 0 0 0 0 0 0 0.3065 1.8665 1.3437 N 0 0 0 0 0 0 1.4918 1.1063 1.2172 C 0 0 0 0 0 0 1.3991 -0.1491 0.5841 C 0 0 0 0 0 0 2.5440 -0.9544 0.4338 C 0 0 0 0 0 0 3.7858 -0.5134 0.9320 C 0 0 0 0 0 0 3.8753 0.7265 1.5955 C 0 0 0 0 0 0 2.7316 1.5340 1.7500 C 0 0 0 0 0 0 2.8299 2.6901 2.4486 F 0 0 0 0 0 0 0.2019 -0.5821 0.1186 F 0 0 0 0 0 0 -5.7724 2.0096 1.5652 N 0 0 0 0 0 0 -6.6170 2.4677 0.6022 C 0 0 0 0 0 0 -6.4015 2.6325 -0.5980 O 0 0 0 0 0 0 -7.9101 2.7434 1.2747 C 0 0 0 0 0 0 -9.1257 3.2132 0.7504 C 0 0 0 0 0 0 -10.1957 3.3782 1.6635 C 0 0 0 0 0 0 -10.0289 3.0782 3.0425 C 0 0 0 0 0 0 -8.7885 2.6070 3.5377 C 0 0 0 0 0 0 -7.7495 2.4544 2.6048 C 0 0 0 0 0 0 -6.3530 1.9922 2.7888 C 0 0 0 0 0 0 -5.8517 1.6573 3.8622 O 0 0 0 0 0 0 -3.5541 -1.6406 -1.2169 H 0 0 0 0 0 0 -5.1892 -2.2917 -1.1471 H 0 0 0 0 0 0 -4.8825 -0.7832 -1.9934 H 0 0 0 0 0 0 -5.9333 -0.3668 0.2014 H 0 0 0 0 0 0 -4.8247 -0.9679 2.3369 H 0 0 0 0 0 0 -5.0809 -2.4045 1.3686 H 0 0 0 0 0 0 -3.4762 -1.6886 1.4594 H 0 0 0 0 0 0 -4.2710 1.2764 -0.7551 H 0 0 0 0 0 0 -3.0140 0.4989 0.1376 H 0 0 0 0 0 0 -1.2916 4.3599 2.0582 H 0 0 0 0 0 0 -1.4763 4.3733 0.3030 H 0 0 0 0 0 0 -0.5486 1.3564 1.5049 H 0 0 0 0 0 0 2.4645 -1.9102 -0.0633 H 0 0 0 0 0 0 4.6657 -1.1300 0.8174 H 0 0 0 0 0 0 4.8194 1.0612 1.9998 H 0 0 0 0 0 0 -9.2313 3.4381 -0.3019 H 0 0 0 0 0 0 -11.1503 3.7385 1.3070 H 0 0 0 0 0 0 -10.8584 3.2130 3.7221 H 0 0 0 0 0 0 -8.6410 2.3751 4.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03322997 > 5_S_22_7_4_6 > -9.87401 > 0.000123637 > 1 > 5_S_22_7_4_6 > 5_S_22_7_4_6 > ZINC03322997-3361 $$$$ ZINC03323022 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.5174 -5.1496 -1.2311 C 0 0 0 0 0 0 0.3780 -4.2795 -0.3340 C 0 0 0 0 0 0 -0.0451 -2.8078 -0.3168 C 0 0 0 0 0 0 -1.2274 -2.5131 -0.4743 O 0 0 0 0 0 0 0.9464 -1.9183 -0.1357 N 0 0 0 0 0 0 0.8841 -0.4991 -0.0668 C 0 0 0 0 0 0 -0.2984 0.2248 0.2142 C 0 0 0 0 0 0 -0.2727 1.6312 0.2846 C 0 0 0 0 0 0 0.9293 2.3463 0.0834 C 0 0 0 0 0 0 2.1131 1.6179 -0.1859 C 0 0 0 0 0 0 2.0879 0.2111 -0.2554 C 0 0 0 0 0 0 0.9110 3.8378 0.1660 C 0 0 0 0 0 0 -0.1097 4.4783 0.4225 O 0 0 0 0 0 0 2.2354 4.5647 -0.0838 C 0 0 0 0 0 0 2.1085 6.3794 0.0145 S 0 0 0 0 0 0 3.7866 6.7356 -0.3159 C 0 0 0 0 0 0 4.1865 8.0402 -0.3564 N 0 0 0 0 0 0 3.5750 8.8304 -0.2075 H 0 0 0 0 0 0 5.5242 8.0574 -0.6280 C 0 0 0 0 0 0 6.4958 9.0567 -0.7944 C 0 0 0 0 0 0 7.8065 8.6294 -1.0741 C 0 0 0 0 0 0 8.0656 7.2424 -1.1701 C 0 0 0 0 0 0 7.1318 6.2727 -1.0103 N 0 0 0 0 0 0 5.8932 6.6911 -0.7457 C 0 0 0 0 0 0 4.7886 5.8810 -0.5463 N 0 0 0 0 0 0 9.0704 9.7799 -1.2951 Cl 0 0 0 0 0 0 -0.5278 -4.7793 -2.2569 H 0 0 0 0 0 0 -0.1669 -6.1812 -1.2510 H 0 0 0 0 0 0 -1.5476 -5.1570 -0.8720 H 0 0 0 0 0 0 1.4110 -4.3608 -0.6734 H 0 0 0 0 0 0 0.3491 -4.6551 0.6891 H 0 0 0 0 0 0 1.8703 -2.3143 -0.0870 H 0 0 0 0 0 0 -1.2396 -0.2757 0.3871 H 0 0 0 0 0 0 -1.1913 2.1611 0.4975 H 0 0 0 0 0 0 3.0584 2.1161 -0.3435 H 0 0 0 0 0 0 3.0072 -0.3170 -0.4635 H 0 0 0 0 0 0 2.9676 4.2262 0.6490 H 0 0 0 0 0 0 2.6070 4.2941 -1.0720 H 0 0 0 0 0 0 6.2616 10.1071 -0.7140 H 0 0 0 0 0 0 9.0672 6.8977 -1.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03323022 > -26.3652 > 0.000110975 > 1 > ZINC03323022-3362 $$$$ ZINC03323022 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.3646 -5.1020 -0.9282 C 0 0 0 0 0 0 0.4616 -4.1670 -0.0299 C 0 0 0 0 0 0 0.0038 -2.7077 -0.1071 C 0 0 0 0 0 0 -1.1759 -2.4523 -0.3361 O 0 0 0 0 0 0 0.9642 -1.7853 0.0781 N 0 0 0 0 0 0 0.8687 -0.3661 0.0727 C 0 0 0 0 0 0 -0.3444 0.3440 0.2324 C 0 0 0 0 0 0 -0.3505 1.7524 0.2335 C 0 0 0 0 0 0 0.8492 2.4843 0.0858 C 0 0 0 0 0 0 2.0615 1.7701 -0.0669 C 0 0 0 0 0 0 2.0686 0.3614 -0.0683 C 0 0 0 0 0 0 0.7914 3.9785 0.0910 C 0 0 0 0 0 0 -0.2624 4.6100 0.1651 O 0 0 0 0 0 0 2.1009 4.7587 0.0234 C 0 0 0 0 0 0 2.7185 4.8716 -1.6842 S 0 0 0 0 0 0 4.1457 5.8348 -1.3710 C 0 0 0 0 0 0 4.6505 6.0714 -0.1584 N 0 0 0 0 0 0 4.5713 6.2997 -3.3596 H 0 0 0 0 0 0 5.7553 6.8575 -0.4473 C 0 0 0 0 0 0 6.7355 7.4604 0.3664 C 0 0 0 0 0 0 7.7529 8.2132 -0.2576 C 0 0 0 0 0 0 7.7606 8.3408 -1.6674 C 0 0 0 0 0 0 6.8440 7.7822 -2.4957 N 0 0 0 0 0 0 5.8846 7.0679 -1.8482 C 0 0 0 0 0 0 4.8214 6.3831 -2.3899 N 0 0 0 0 0 0 8.9759 8.9699 0.6928 Cl 0 0 0 0 0 0 -0.3296 -4.7816 -1.9701 H 0 0 0 0 0 0 0.0105 -6.1240 -0.8793 H 0 0 0 0 0 0 -1.4118 -5.1189 -0.6227 H 0 0 0 0 0 0 1.5127 -4.2379 -0.3110 H 0 0 0 0 0 0 0.3874 -4.4939 1.0076 H 0 0 0 0 0 0 1.8925 -2.1560 0.1946 H 0 0 0 0 0 0 -1.2866 -0.1674 0.3619 H 0 0 0 0 0 0 -1.2922 2.2709 0.3519 H 0 0 0 0 0 0 3.0027 2.2837 -0.1938 H 0 0 0 0 0 0 3.0099 -0.1547 -0.1892 H 0 0 0 0 0 0 1.9296 5.7657 0.4039 H 0 0 0 0 0 0 2.8462 4.2994 0.6716 H 0 0 0 0 0 0 6.7055 7.3473 1.4386 H 0 0 0 0 0 0 8.5388 8.9170 -2.1481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 19 1 0 0 0 18 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03323022 > -28.722 > 6.56942e-05 > 1 > ZINC03323022-3363 $$$$ ZINC03323609 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.8008 -9.1308 -0.2255 C 0 0 0 0 0 0 -3.9568 -7.7280 0.3247 C 0 0 0 0 0 0 -5.0621 -7.4079 1.1373 C 0 0 0 0 0 0 -5.2070 -6.1041 1.6512 C 0 0 0 0 0 0 -4.2493 -5.1161 1.3440 C 0 0 0 0 0 0 -3.1425 -5.4245 0.5171 C 0 0 0 0 0 0 -3.0013 -6.7376 0.0198 C 0 0 0 0 0 0 -2.1266 -4.4924 0.1753 N 0 0 0 0 0 0 -2.1355 -3.1462 0.2151 C 0 0 0 0 0 0 -3.0911 -2.4742 0.6014 O 0 0 0 0 0 0 -0.8481 -2.4351 -0.2446 C 0 0 1 0 0 0 -0.2955 -2.2566 0.6779 H 0 0 0 0 0 0 0.0016 -3.2973 -1.1837 C 0 0 0 0 0 0 -0.4831 -3.6806 -2.4564 C 0 0 0 0 0 0 0.3048 -4.4799 -3.3064 C 0 0 0 0 0 0 1.5859 -4.8942 -2.8956 C 0 0 0 0 0 0 2.0805 -4.5048 -1.6365 C 0 0 0 0 0 0 1.2925 -3.7076 -0.7843 C 0 0 0 0 0 0 -1.1661 -0.8244 -1.0372 S 0 0 0 0 0 0 0.3191 0.1013 -0.5727 C 0 0 0 0 0 0 0.2587 1.3844 -1.1167 N 0 0 0 0 0 0 -0.5431 1.6447 -1.6642 H 0 0 0 0 0 0 1.2154 2.3153 -0.9577 C 0 0 0 0 0 0 1.1458 3.4414 -1.4488 O 0 0 0 0 0 0 2.3862 1.8481 -0.1175 C 0 0 0 0 0 0 2.4370 0.6681 0.3841 N 0 0 0 0 0 0 1.3331 -0.2906 0.1506 N 0 0 0 0 0 0 3.5058 2.8396 0.1099 C 0 0 0 0 0 0 -6.3929 -5.7597 2.5287 C 0 0 0 0 0 0 -4.2936 -9.2112 -1.1947 H 0 0 0 0 0 0 -2.7483 -9.3861 -0.3520 H 0 0 0 0 0 0 -4.2451 -9.8648 0.4475 H 0 0 0 0 0 0 -5.7994 -8.1636 1.3686 H 0 0 0 0 0 0 -4.3795 -4.1277 1.7582 H 0 0 0 0 0 0 -2.1591 -6.9917 -0.6075 H 0 0 0 0 0 0 -1.2908 -4.8835 -0.2354 H 0 0 0 0 0 0 -1.4636 -3.3634 -2.7849 H 0 0 0 0 0 0 -0.0710 -4.7707 -4.2771 H 0 0 0 0 0 0 2.1936 -5.5026 -3.5502 H 0 0 0 0 0 0 3.0696 -4.8110 -1.3262 H 0 0 0 0 0 0 1.6921 -3.4032 0.1738 H 0 0 0 0 0 0 4.2923 2.4016 0.7244 H 0 0 0 0 0 0 3.9377 3.1421 -0.8440 H 0 0 0 0 0 0 3.1237 3.7268 0.6146 H 0 0 0 0 0 0 -7.1983 -5.3424 1.9238 H 0 0 0 0 0 0 -6.7707 -6.6436 3.0431 H 0 0 0 0 0 0 -6.1151 -5.0242 3.2843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03323609 > 11_R_19_9_13_12 > 19.1058 > 8.18079e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03323609-3364 $$$$ ZINC03323609 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.6969 -8.8965 -0.8746 C 0 0 0 0 0 0 -3.9344 -7.6060 -0.1176 C 0 0 0 0 0 0 -5.0767 -7.4644 0.6947 C 0 0 0 0 0 0 -5.3014 -6.2622 1.3943 C 0 0 0 0 0 0 -4.3820 -5.1995 1.2805 C 0 0 0 0 0 0 -3.2266 -5.3358 0.4744 C 0 0 0 0 0 0 -3.0175 -6.5412 -0.2289 C 0 0 0 0 0 0 -2.2656 -4.3060 0.2934 N 0 0 0 0 0 0 -2.0141 -3.2143 1.0397 C 0 0 0 0 0 0 -2.6198 -2.9282 2.0713 O 0 0 0 0 0 0 -0.8919 -2.2826 0.5562 C 0 0 1 0 0 0 -0.3546 -1.9798 1.4557 H 0 0 0 0 0 0 0.0951 -2.9837 -0.3882 C 0 0 0 0 0 0 -0.1825 -3.1343 -1.7686 C 0 0 0 0 0 0 0.7380 -3.7828 -2.6134 C 0 0 0 0 0 0 1.9439 -4.2845 -2.0889 C 0 0 0 0 0 0 2.2305 -4.1335 -0.7192 C 0 0 0 0 0 0 1.3110 -3.4843 0.1267 C 0 0 0 0 0 0 -1.5586 -0.7754 -0.2134 S 0 0 0 0 0 0 -0.0677 0.1604 -0.3980 C 0 0 0 0 0 0 0.1100 0.7289 -1.5910 N 0 0 0 0 0 0 2.3088 2.5225 -2.9192 H 0 0 0 0 0 0 1.2478 1.4315 -1.7228 C 0 0 0 0 0 0 1.5012 2.0371 -2.9188 O 0 0 0 0 0 0 2.1539 1.5335 -0.6417 C 0 0 0 0 0 0 1.8875 0.9288 0.5405 N 0 0 0 0 0 0 0.7491 0.2310 0.6647 N 0 0 0 0 0 0 3.4509 2.3102 -0.7367 C 0 0 0 0 0 0 -6.5338 -6.1052 2.2610 C 0 0 0 0 0 0 -4.1535 -8.8419 -1.8631 H 0 0 0 0 0 0 -2.6303 -9.0862 -0.9974 H 0 0 0 0 0 0 -4.1289 -9.7449 -0.3429 H 0 0 0 0 0 0 -5.7842 -8.2770 0.7787 H 0 0 0 0 0 0 -4.5851 -4.2823 1.8127 H 0 0 0 0 0 0 -2.1457 -6.6572 -0.8563 H 0 0 0 0 0 0 -1.6231 -4.4281 -0.4756 H 0 0 0 0 0 0 -1.1002 -2.7482 -2.1916 H 0 0 0 0 0 0 0.5213 -3.8898 -3.6669 H 0 0 0 0 0 0 2.6517 -4.7796 -2.7382 H 0 0 0 0 0 0 3.1588 -4.5130 -0.3166 H 0 0 0 0 0 0 1.5466 -3.3701 1.1760 H 0 0 0 0 0 0 4.0083 2.2597 0.1997 H 0 0 0 0 0 0 4.0808 1.9003 -1.5263 H 0 0 0 0 0 0 3.2492 3.3593 -0.9528 H 0 0 0 0 0 0 -7.3435 -5.6566 1.6853 H 0 0 0 0 0 0 -6.8724 -7.0701 2.6391 H 0 0 0 0 0 0 -6.3250 -5.4636 3.1177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 28 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03323609 > 11_R_19_9_13_12 > -11.6675 > 0.000106476 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03323609-3365 $$$$ ZINC03323610 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.7505 1.1446 -0.7684 C 0 0 0 0 0 0 -8.6752 0.2640 -0.1657 C 0 0 0 0 0 0 -9.0326 -0.8879 0.5622 C 0 0 0 0 0 0 -8.0335 -1.7040 1.1284 C 0 0 0 0 0 0 -6.6741 -1.3668 0.9669 C 0 0 0 0 0 0 -6.3047 -0.2164 0.2294 C 0 0 0 0 0 0 -7.3150 0.5979 -0.3251 C 0 0 0 0 0 0 -4.9607 0.2010 0.0368 N 0 0 0 0 0 0 -3.8128 -0.4948 0.1465 C 0 0 0 0 0 0 -3.7534 -1.6794 0.4741 O 0 0 0 0 0 0 -2.5106 0.2740 -0.1493 C 0 0 2 0 0 0 -2.1672 0.6080 0.8299 H 0 0 0 0 0 0 -2.7345 1.4935 -1.0492 C 0 0 0 0 0 0 -3.1870 1.3410 -2.3809 C 0 0 0 0 0 0 -3.3963 2.4707 -3.1947 C 0 0 0 0 0 0 -3.1464 3.7599 -2.6877 C 0 0 0 0 0 0 -2.6823 3.9185 -1.3682 C 0 0 0 0 0 0 -2.4750 2.7898 -0.5524 C 0 0 0 0 0 0 -1.2113 -0.7761 -0.8793 S 0 0 0 0 0 0 0.2867 0.0035 -0.2259 C 0 0 0 0 0 0 1.4103 -0.6720 -0.7024 N 0 0 0 0 0 0 1.2828 -1.4636 -1.3086 H 0 0 0 0 0 0 2.6760 -0.3325 -0.4025 C 0 0 0 0 0 0 3.6552 -0.9389 -0.8358 O 0 0 0 0 0 0 2.7835 0.8655 0.5185 C 0 0 0 0 0 0 1.7476 1.4824 0.9575 N 0 0 0 0 0 0 0.3910 1.0348 0.5681 N 0 0 0 0 0 0 4.1767 1.3103 0.9050 C 0 0 0 0 0 0 -8.4174 -2.9384 1.9182 C 0 0 0 0 0 0 -10.0446 1.9181 -0.0587 H 0 0 0 0 0 0 -9.3942 1.6289 -1.6780 H 0 0 0 0 0 0 -10.6343 0.5595 -1.0247 H 0 0 0 0 0 0 -10.0747 -1.1444 0.6903 H 0 0 0 0 0 0 -5.9292 -2.0001 1.4247 H 0 0 0 0 0 0 -7.0508 1.4851 -0.8824 H 0 0 0 0 0 0 -4.8375 1.1406 -0.3127 H 0 0 0 0 0 0 -3.3769 0.3550 -2.7830 H 0 0 0 0 0 0 -3.7432 2.3483 -4.2110 H 0 0 0 0 0 0 -3.3010 4.6270 -3.3139 H 0 0 0 0 0 0 -2.4769 4.9072 -0.9829 H 0 0 0 0 0 0 -2.1032 2.9263 0.4543 H 0 0 0 0 0 0 4.7446 1.5791 0.0144 H 0 0 0 0 0 0 4.1375 2.1756 1.5667 H 0 0 0 0 0 0 4.6986 0.5031 1.4188 H 0 0 0 0 0 0 -8.5053 -2.6949 2.9772 H 0 0 0 0 0 0 -9.3713 -3.3410 1.5765 H 0 0 0 0 0 0 -7.6645 -3.7194 1.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03323610 > 11_S_19_9_13_12 > 19.0932 > 9.57648e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03323610-3366 $$$$ ZINC03323610 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.4301 1.2225 -1.3972 C 0 0 0 0 0 0 -8.5213 0.3031 -0.6075 C 0 0 0 0 0 0 -9.0629 -0.7906 0.0962 C 0 0 0 0 0 0 -8.2182 -1.6464 0.8306 C 0 0 0 0 0 0 -6.8293 -1.4063 0.8628 C 0 0 0 0 0 0 -6.2777 -0.3018 0.1707 C 0 0 0 0 0 0 -7.1327 0.5425 -0.5691 C 0 0 0 0 0 0 -4.8895 -0.0036 0.1409 N 0 0 0 0 0 0 -3.9003 -0.3983 0.9642 C 0 0 0 0 0 0 -4.0649 -1.1245 1.9432 O 0 0 0 0 0 0 -2.4844 0.1062 0.6450 C 0 0 2 0 0 0 -2.0390 0.3576 1.6082 H 0 0 0 0 0 0 -2.4876 1.3653 -0.2338 C 0 0 0 0 0 0 -2.6246 1.2843 -1.6409 C 0 0 0 0 0 0 -2.6264 2.4537 -2.4247 C 0 0 0 0 0 0 -2.4893 3.7132 -1.8117 C 0 0 0 0 0 0 -2.3463 3.8023 -0.4143 C 0 0 0 0 0 0 -2.3435 2.6334 0.3706 C 0 0 0 0 0 0 -1.4621 -1.1986 -0.1040 S 0 0 0 0 0 0 0.1165 -0.3983 -0.0894 C 0 0 0 0 0 0 0.8092 -0.4730 -1.2262 N 0 0 0 0 0 0 3.5937 0.5530 -2.2313 H 0 0 0 0 0 0 2.0032 0.1432 -1.2067 C 0 0 0 0 0 0 2.7666 0.1140 -2.3370 O 0 0 0 0 0 0 2.4476 0.8033 -0.0374 C 0 0 0 0 0 0 1.6795 0.8216 1.0779 N 0 0 0 0 0 0 0.4902 0.2029 1.0510 N 0 0 0 0 0 0 3.7825 1.5151 0.0384 C 0 0 0 0 0 0 -8.7978 -2.8290 1.5789 C 0 0 0 0 0 0 -9.7701 2.0453 -0.7680 H 0 0 0 0 0 0 -8.9093 1.6402 -2.2592 H 0 0 0 0 0 0 -10.3056 0.6849 -1.7626 H 0 0 0 0 0 0 -10.1274 -0.9759 0.0708 H 0 0 0 0 0 0 -6.2010 -2.0862 1.4185 H 0 0 0 0 0 0 -6.7261 1.3857 -1.1084 H 0 0 0 0 0 0 -4.5914 0.6537 -0.5650 H 0 0 0 0 0 0 -2.7229 0.3248 -2.1308 H 0 0 0 0 0 0 -2.7268 2.3836 -3.4986 H 0 0 0 0 0 0 -2.4878 4.6106 -2.4138 H 0 0 0 0 0 0 -2.2349 4.7685 0.0567 H 0 0 0 0 0 0 -2.2269 2.7160 1.4425 H 0 0 0 0 0 0 3.8310 2.3095 -0.7063 H 0 0 0 0 0 0 3.9326 1.9644 1.0211 H 0 0 0 0 0 0 4.5968 0.8127 -0.1390 H 0 0 0 0 0 0 -8.2242 -3.0333 2.4836 H 0 0 0 0 0 0 -9.8306 -2.6392 1.8722 H 0 0 0 0 0 0 -8.7756 -3.7192 0.9500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 28 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03323610 > 11_S_19_9_13_12 > -11.6657 > 0.000101625 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03323610-3367 $$$$ ZINC03324751 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.5969 -0.3343 -1.2851 C 0 0 0 0 0 0 8.0182 -0.8543 -1.0372 C 0 0 0 0 0 0 9.0204 0.2750 -0.8371 C 0 0 0 0 0 0 9.7444 0.7376 -1.9551 C 0 0 0 0 0 0 10.6835 1.7741 -1.8164 C 0 0 0 0 0 0 10.8955 2.3655 -0.5590 C 0 0 0 0 0 0 10.1750 1.9250 0.5702 C 0 0 0 0 0 0 9.2471 0.8569 0.4373 C 0 0 0 0 0 0 8.4725 0.4046 1.5340 N 0 0 0 0 0 0 8.9192 -0.2281 2.6313 C 0 0 0 0 0 0 10.1093 -0.3688 2.9023 O 0 0 0 0 0 0 7.8605 -0.7865 3.5856 C 0 0 0 0 0 0 6.5534 -0.5527 3.0641 O 0 0 0 0 0 0 5.4888 -1.0838 3.6858 C 0 0 0 0 0 0 5.5691 -1.7879 4.6917 O 0 0 0 0 0 0 4.1990 -0.7448 3.0196 C 0 0 0 0 0 0 4.1298 0.1700 1.9411 C 0 0 0 0 0 0 2.8935 0.4649 1.3353 C 0 0 0 0 0 0 1.7169 -0.1515 1.7970 C 0 0 0 0 0 0 1.7672 -1.0661 2.8746 C 0 0 0 0 0 0 3.0080 -1.3502 3.4820 C 0 0 0 0 0 0 0.6079 -1.6919 3.4009 N 0 0 0 0 0 0 -0.6146 -1.7538 2.8538 C 0 0 0 0 0 0 -1.5268 -2.3173 3.4492 O 0 0 0 0 0 0 -0.8732 -1.1598 1.4658 C 0 0 0 0 0 0 0.1842 0.2484 1.0364 S 0 0 0 0 0 0 10.4103 2.6306 1.8957 C 0 0 0 0 0 0 6.5596 0.2847 -2.1822 H 0 0 0 0 0 0 5.8978 -1.1596 -1.4219 H 0 0 0 0 0 0 6.2417 0.2702 -0.4518 H 0 0 0 0 0 0 8.3343 -1.4629 -1.8855 H 0 0 0 0 0 0 8.0345 -1.5273 -0.1794 H 0 0 0 0 0 0 9.5839 0.2962 -2.9279 H 0 0 0 0 0 0 11.2381 2.1204 -2.6766 H 0 0 0 0 0 0 11.6125 3.1683 -0.4672 H 0 0 0 0 0 0 7.4760 0.3538 1.3957 H 0 0 0 0 0 0 7.9714 -0.3093 4.5607 H 0 0 0 0 0 0 8.0436 -1.8552 3.7137 H 0 0 0 0 0 0 5.0154 0.6653 1.5725 H 0 0 0 0 0 0 2.8448 1.1693 0.5173 H 0 0 0 0 0 0 3.0527 -2.0438 4.3105 H 0 0 0 0 0 0 0.6971 -2.1608 4.2878 H 0 0 0 0 0 0 -0.7168 -1.9482 0.7299 H 0 0 0 0 0 0 -1.9172 -0.8557 1.3884 H 0 0 0 0 0 0 11.1001 2.0537 2.5119 H 0 0 0 0 0 0 10.8431 3.6193 1.7437 H 0 0 0 0 0 0 9.4786 2.7618 2.4453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03324751 > -8.13075 > 0.000138325 > 1 > ZINC03324751-3368 $$$$ ZINC03326450 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -14.2716 -2.2031 -2.0409 C 0 0 0 0 0 0 -12.8869 -1.5644 -2.1616 C 0 0 0 0 0 0 -12.9395 -0.2703 -1.5791 O 0 0 0 0 0 0 -11.7874 0.4850 -1.5619 C 0 0 0 0 0 0 -11.8654 1.7513 -0.9506 C 0 0 0 0 0 0 -10.7393 2.5937 -0.8848 C 0 0 0 0 0 0 -9.5076 2.1780 -1.4299 C 0 0 0 0 0 0 -9.4240 0.9129 -2.0508 C 0 0 0 0 0 0 -10.5509 0.0710 -2.1150 C 0 0 0 0 0 0 -8.4496 3.0115 -1.3724 N 0 0 0 0 0 0 -7.0976 2.8392 -1.1303 C 0 0 0 0 0 0 -6.5856 1.6664 -0.9341 N 0 0 0 0 0 0 -5.2352 1.5864 -0.7047 N 0 0 0 0 0 0 -4.3058 2.6353 -0.6759 C 0 0 0 0 0 0 -4.6660 3.9213 -0.8258 C 0 0 0 0 0 0 -6.3059 4.4781 -1.1421 S 0 0 0 0 0 0 -2.9130 2.2641 -0.3635 C 0 0 0 0 0 0 -2.3262 1.1478 -0.9957 C 0 0 0 0 0 0 -0.9944 0.7875 -0.7133 C 0 0 0 0 0 0 -0.2302 1.5385 0.2125 C 0 0 0 0 0 0 -0.8176 2.6637 0.8300 C 0 0 0 0 0 0 -2.1489 3.0252 0.5461 C 0 0 0 0 0 0 1.1233 1.2499 0.5412 N 0 0 0 0 0 0 1.8288 0.1227 0.3443 C 0 0 0 0 0 0 1.3903 -0.9043 -0.1654 O 0 0 0 0 0 0 3.2748 0.1561 0.8199 C 0 0 0 0 0 0 -15.0228 -1.6048 -2.5567 H 0 0 0 0 0 0 -14.2804 -3.2023 -2.4763 H 0 0 0 0 0 0 -14.5708 -2.2890 -0.9962 H 0 0 0 0 0 0 -12.6044 -1.4974 -3.2134 H 0 0 0 0 0 0 -12.1509 -2.1844 -1.6472 H 0 0 0 0 0 0 -12.8032 2.0762 -0.5248 H 0 0 0 0 0 0 -10.8352 3.5551 -0.4022 H 0 0 0 0 0 0 -8.4912 0.5778 -2.4815 H 0 0 0 0 0 0 -10.4365 -0.8881 -2.5951 H 0 0 0 0 0 0 -8.7503 3.9712 -1.3733 H 0 0 0 0 0 0 -4.9016 0.6472 -0.5113 H 0 0 0 0 0 0 -3.9272 4.7060 -0.7711 H 0 0 0 0 0 0 -2.8908 0.5694 -1.7127 H 0 0 0 0 0 0 -0.5798 -0.0655 -1.2292 H 0 0 0 0 0 0 -0.2561 3.2577 1.5359 H 0 0 0 0 0 0 -2.5848 3.8799 1.0420 H 0 0 0 0 0 0 1.6145 1.9807 1.0289 H 0 0 0 0 0 0 3.3204 0.3120 1.8976 H 0 0 0 0 0 0 3.7696 -0.7890 0.5932 H 0 0 0 0 0 0 3.8251 0.9541 0.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03326450 > -8.19051 > 4.72825e-05 > 1 > ZINC03326450-3369 $$$$ ZINC03326598 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.0292 -6.3300 0.0983 C 0 0 0 0 0 0 2.3901 -4.8687 0.4197 C 0 0 0 0 0 0 3.1790 -4.7915 1.7425 C 0 0 0 0 0 0 3.0980 -4.1560 -0.7679 C 0 0 1 0 0 0 2.5135 -4.3382 -1.6727 H 0 0 0 0 0 0 3.1918 -2.6291 -0.6261 C 0 0 0 0 0 0 4.2510 -2.1253 -0.2463 O 0 0 0 0 0 0 2.0840 -1.9374 -0.9425 N 0 0 0 0 0 0 1.8547 -0.5354 -0.9039 C 0 0 0 0 0 0 0.7580 -0.0400 -1.6388 C 0 0 0 0 0 0 0.4527 1.3341 -1.6360 C 0 0 0 0 0 0 1.2346 2.2399 -0.8811 C 0 0 0 0 0 0 2.3316 1.7444 -0.1466 C 0 0 0 0 0 0 2.6369 0.3701 -0.1488 C 0 0 0 0 0 0 1.0021 3.6422 -0.8412 N 0 0 0 0 0 0 -0.1096 4.3292 -1.1558 C 0 0 0 0 0 0 -1.1655 3.8261 -1.5293 O 0 0 0 0 0 0 -0.0190 5.8416 -1.0054 C 0 0 0 0 0 0 4.4419 -4.6787 -0.9776 N 0 0 0 0 0 0 4.8033 -5.6104 -1.8620 C 0 0 0 0 0 0 3.9979 -6.2284 -2.5550 O 0 0 0 0 0 0 6.2740 -5.9098 -1.9190 C 0 0 0 0 0 0 7.2369 -4.8962 -1.6948 C 0 0 0 0 0 0 8.6128 -5.1941 -1.7682 C 0 0 0 0 0 0 9.0379 -6.5002 -2.0745 C 0 0 0 0 0 0 8.0873 -7.5095 -2.3135 C 0 0 0 0 0 0 6.7111 -7.2140 -2.2409 C 0 0 0 0 0 0 10.3594 -6.7833 -2.1439 F 0 0 0 0 0 0 2.9192 -6.9506 -0.0090 H 0 0 0 0 0 0 1.4194 -6.7690 0.8883 H 0 0 0 0 0 0 1.4644 -6.4052 -0.8316 H 0 0 0 0 0 0 1.4439 -4.3508 0.5858 H 0 0 0 0 0 0 3.3957 -3.7606 2.0247 H 0 0 0 0 0 0 2.6135 -5.2369 2.5616 H 0 0 0 0 0 0 4.1288 -5.3231 1.6765 H 0 0 0 0 0 0 1.3235 -2.4910 -1.3036 H 0 0 0 0 0 0 0.1396 -0.7054 -2.2231 H 0 0 0 0 0 0 -0.3848 1.6707 -2.2285 H 0 0 0 0 0 0 2.9485 2.4114 0.4374 H 0 0 0 0 0 0 3.4738 0.0350 0.4449 H 0 0 0 0 0 0 1.7633 4.1975 -0.4860 H 0 0 0 0 0 0 0.7794 6.2429 -1.6295 H 0 0 0 0 0 0 -0.9554 6.3092 -1.3114 H 0 0 0 0 0 0 0.1714 6.1129 0.0329 H 0 0 0 0 0 0 5.1653 -4.1889 -0.4721 H 0 0 0 0 0 0 6.9326 -3.8824 -1.4762 H 0 0 0 0 0 0 9.3474 -4.4213 -1.5957 H 0 0 0 0 0 0 8.4171 -8.5089 -2.5559 H 0 0 0 0 0 0 5.9851 -7.9921 -2.4330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03326598 > 4_S_19_6_2_5 > -21.3089 > 5.67303e-05 > 1 > 4_S_19_6_2_5 > 4_S_19_6_2_5 > ZINC03326598-3370 $$$$ ZINC03326600 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.7442 4.3744 -1.7828 C 0 0 0 0 0 0 -2.2232 4.1657 -1.3989 C 0 0 0 0 0 0 -2.8487 3.0595 -2.2672 C 0 0 0 0 0 0 -2.4417 3.9219 0.1216 C 0 0 2 0 0 0 -3.4989 3.6997 0.2830 H 0 0 0 0 0 0 -2.1239 5.1341 1.0100 C 0 0 0 0 0 0 -1.0415 5.1810 1.5978 O 0 0 0 0 0 0 -3.0808 6.0737 1.0939 N 0 0 0 0 0 0 -3.0682 7.2992 1.8124 C 0 0 0 0 0 0 -1.8819 7.9779 2.1768 C 0 0 0 0 0 0 -1.9443 9.2041 2.8657 C 0 0 0 0 0 0 -3.1940 9.7817 3.1913 C 0 0 0 0 0 0 -4.3751 9.1018 2.8283 C 0 0 0 0 0 0 -4.3130 7.8773 2.1362 C 0 0 0 0 0 0 -3.3333 11.0032 3.9051 N 0 0 0 0 0 0 -2.4527 12.0100 4.0379 C 0 0 0 0 0 0 -1.3439 12.0470 3.5125 O 0 0 0 0 0 0 -2.9115 13.1849 4.8907 C 0 0 0 0 0 0 -1.6571 2.7899 0.5968 N 0 0 0 0 0 0 -2.0887 1.5383 0.7631 C 0 0 0 0 0 0 -3.2101 1.1635 0.4268 O 0 0 0 0 0 0 -1.0857 0.5808 1.3401 C 0 0 0 0 0 0 -0.1226 1.0101 2.2852 C 0 0 0 0 0 0 0.8001 0.0924 2.8270 C 0 0 0 0 0 0 0.7633 -1.2596 2.4385 C 0 0 0 0 0 0 -0.2002 -1.6973 1.5113 C 0 0 0 0 0 0 -1.1239 -0.7816 0.9683 C 0 0 0 0 0 0 1.6502 -2.1386 2.9603 F 0 0 0 0 0 0 -0.1493 3.4799 -1.5956 H 0 0 0 0 0 0 -0.6450 4.6150 -2.8416 H 0 0 0 0 0 0 -0.2929 5.1946 -1.2233 H 0 0 0 0 0 0 -2.7484 5.0877 -1.6540 H 0 0 0 0 0 0 -3.8981 2.9018 -2.0160 H 0 0 0 0 0 0 -2.7998 3.3139 -3.3262 H 0 0 0 0 0 0 -2.3349 2.1065 -2.1371 H 0 0 0 0 0 0 -3.9429 5.8510 0.6230 H 0 0 0 0 0 0 -0.9075 7.5810 1.9337 H 0 0 0 0 0 0 -1.0150 9.6818 3.1388 H 0 0 0 0 0 0 -5.3423 9.5174 3.0695 H 0 0 0 0 0 0 -5.2346 7.3836 1.8652 H 0 0 0 0 0 0 -4.2308 11.1579 4.3342 H 0 0 0 0 0 0 -3.1620 12.8539 5.8985 H 0 0 0 0 0 0 -2.1183 13.9296 4.9665 H 0 0 0 0 0 0 -3.7840 13.6636 4.4466 H 0 0 0 0 0 0 -0.7361 3.0307 0.9331 H 0 0 0 0 0 0 -0.0878 2.0401 2.6112 H 0 0 0 0 0 0 1.5358 0.4205 3.5465 H 0 0 0 0 0 0 -0.2302 -2.7371 1.2213 H 0 0 0 0 0 0 -1.8667 -1.1253 0.2618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03326600 > 4_R_19_6_2_5 > -20.4564 > 0.000105979 > 1 > 4_R_19_6_2_5 > 4_R_19_6_2_5 > ZINC03326600-3371 $$$$ ZINC03330506 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.8462 -2.0818 -1.9682 C 0 0 0 0 0 0 -5.7355 -1.2513 -1.3400 C 0 0 0 0 0 0 -5.9532 -0.0768 -1.0573 O 0 0 0 0 0 0 -4.5755 -1.8952 -1.1237 N 0 0 0 0 0 0 -3.3625 -1.4039 -0.5670 C 0 0 0 0 0 0 -3.0310 -0.0307 -0.4895 C 0 0 0 0 0 0 -1.7980 0.3742 0.0578 C 0 0 0 0 0 0 -0.8678 -0.5771 0.5328 C 0 0 0 0 0 0 -1.1994 -1.9469 0.4449 C 0 0 0 0 0 0 -2.4306 -2.3559 -0.1036 C 0 0 0 0 0 0 0.4172 -0.1553 1.1121 C 0 0 0 0 0 0 1.3101 -0.9087 1.8409 C 0 0 0 0 0 0 2.7193 -0.0088 2.3343 S 0 0 0 0 0 0 2.0431 1.3954 1.5204 C 0 0 0 0 0 0 0.8646 1.1638 0.9442 N 0 0 0 0 0 0 2.5987 2.6856 1.4215 N 0 0 0 0 0 0 3.7601 3.1341 1.9184 C 0 0 0 0 0 0 4.5541 2.4526 2.5640 O 0 0 0 0 0 0 4.0878 4.6033 1.6423 C 0 0 0 0 0 0 3.0426 5.1909 0.8709 O 0 0 0 0 0 0 3.1522 6.5192 0.5191 C 0 0 0 0 0 0 4.2456 7.3489 0.8761 C 0 0 0 0 0 0 4.2773 8.6990 0.4739 C 0 0 0 0 0 0 3.2217 9.2356 -0.2870 C 0 0 0 0 0 0 2.1331 8.4186 -0.6454 C 0 0 0 0 0 0 2.1000 7.0698 -0.2445 C 0 0 0 0 0 0 1.0464 6.2949 -0.5965 F 0 0 0 0 0 0 -7.1228 -2.9091 -1.3148 H 0 0 0 0 0 0 -7.7324 -1.4673 -2.1304 H 0 0 0 0 0 0 -6.5299 -2.4804 -2.9320 H 0 0 0 0 0 0 -4.5817 -2.8756 -1.3514 H 0 0 0 0 0 0 -3.7024 0.7344 -0.8497 H 0 0 0 0 0 0 -1.5709 1.4291 0.1103 H 0 0 0 0 0 0 -0.5069 -2.6983 0.7914 H 0 0 0 0 0 0 -2.6523 -3.4115 -0.1584 H 0 0 0 0 0 0 1.2242 -1.9440 2.1277 H 0 0 0 0 0 0 2.0566 3.3676 0.9109 H 0 0 0 0 0 0 4.1995 5.1187 2.5974 H 0 0 0 0 0 0 5.0371 4.6524 1.1068 H 0 0 0 0 0 0 5.0738 6.9754 1.4583 H 0 0 0 0 0 0 5.1144 9.3245 0.7504 H 0 0 0 0 0 0 3.2456 10.2710 -0.5955 H 0 0 0 0 0 0 1.3184 8.8209 -1.2289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03330506 > -13.7583 > 9.62937e-05 > 1 > ZINC03330506-3372 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3886 -1.2086 -4.2402 C 0 0 0 0 0 0 1.6660 -1.2988 -2.9346 C 0 0 0 0 0 0 1.2038 -0.3037 -2.1256 C 0 0 0 0 0 0 0.5743 -0.8943 -0.9932 C 0 0 0 0 0 0 0.6532 -2.2599 -1.1495 C 0 0 0 0 0 0 1.3512 -2.5096 -2.3322 N 0 0 0 0 0 0 1.6881 -3.8217 -2.8720 C 0 0 0 0 0 0 0.5991 -4.3563 -3.7801 C 0 0 0 0 0 0 0.7891 -4.7545 -5.0479 C 0 0 0 0 0 0 0.1413 -3.3799 -0.2856 C 0 0 0 0 0 0 -0.0601 -0.2121 0.1673 C 0 0 0 0 0 0 -0.5313 -0.8107 1.1354 O 0 0 0 0 0 0 -0.0827 1.3137 0.0955 C 0 0 0 0 0 0 -0.9110 2.0948 1.5151 S 0 0 0 0 0 0 -0.6775 3.8348 1.0842 C 0 0 0 0 0 0 -1.2760 4.6393 2.0736 N 0 0 0 0 0 0 -1.7338 4.2028 2.8574 H 0 0 0 0 0 0 -1.2789 5.9832 2.0369 C 0 0 0 0 0 0 -1.7986 6.6970 2.8895 O 0 0 0 0 0 0 -0.5812 6.5154 0.8419 C 0 0 0 0 0 0 -0.3648 7.8371 0.3908 C 0 0 0 0 0 0 0.3072 7.8046 -0.7606 N 0 0 0 0 0 0 0.5369 6.4858 -1.0506 N 0 0 0 0 0 0 -0.0206 5.6841 -0.0657 C 0 0 0 0 0 0 -0.0572 4.3004 0.0307 N 0 0 0 0 0 0 1.2360 6.1210 -2.2316 C 0 0 0 0 0 0 2.0331 4.9542 -2.2721 C 0 0 0 0 0 0 2.7200 4.5987 -3.4499 C 0 0 0 0 0 0 2.6193 5.4094 -4.5966 C 0 0 0 0 0 0 1.8350 6.5782 -4.5631 C 0 0 0 0 0 0 1.1486 6.9332 -3.3850 C 0 0 0 0 0 0 1.8893 -1.8023 -5.0061 H 0 0 0 0 0 0 2.4253 -0.1780 -4.5936 H 0 0 0 0 0 0 3.4147 -1.5635 -4.1440 H 0 0 0 0 0 0 1.3130 0.7513 -2.3324 H 0 0 0 0 0 0 2.6348 -3.7607 -3.4088 H 0 0 0 0 0 0 1.8608 -4.5197 -2.0534 H 0 0 0 0 0 0 -0.3908 -4.4086 -3.3500 H 0 0 0 0 0 0 -0.0336 -5.1254 -5.6419 H 0 0 0 0 0 0 1.7642 -4.7155 -5.5111 H 0 0 0 0 0 0 -0.8146 -3.1237 0.1703 H 0 0 0 0 0 0 -0.0327 -4.2957 -0.8477 H 0 0 0 0 0 0 0.8452 -3.6002 0.5169 H 0 0 0 0 0 0 0.9442 1.6738 0.0395 H 0 0 0 0 0 0 -0.5869 1.6157 -0.8223 H 0 0 0 0 0 0 -0.6624 8.7778 0.8313 H 0 0 0 0 0 0 2.1337 4.3315 -1.3967 H 0 0 0 0 0 0 3.3293 3.7070 -3.4711 H 0 0 0 0 0 0 3.1479 5.1394 -5.4995 H 0 0 0 0 0 0 1.7598 7.2062 -5.4388 H 0 0 0 0 0 0 0.5496 7.8325 -3.3656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > -6.39317 > 8.36025e-05 > 1 > ZINC03331683-3373 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4161 -0.6943 -4.2028 C 0 0 0 0 0 0 1.6711 -0.8974 -2.9226 C 0 0 0 0 0 0 1.1429 0.0234 -2.0678 C 0 0 0 0 0 0 0.5187 -0.6639 -0.9873 C 0 0 0 0 0 0 0.6673 -2.0120 -1.2232 C 0 0 0 0 0 0 1.4025 -2.1560 -2.4010 N 0 0 0 0 0 0 1.8143 -3.4159 -3.0091 C 0 0 0 0 0 0 0.7716 -3.9463 -3.9722 C 0 0 0 0 0 0 1.0062 -4.2568 -5.2569 C 0 0 0 0 0 0 0.1912 -3.2046 -0.4395 C 0 0 0 0 0 0 -0.1740 -0.0842 0.1961 C 0 0 0 0 0 0 -0.6563 -0.7597 1.1051 O 0 0 0 0 0 0 -0.2350 1.4430 0.2157 C 0 0 0 0 0 0 -1.0908 2.1349 1.6678 S 0 0 0 0 0 0 -0.8963 3.9375 1.4609 C 0 0 0 0 0 0 -1.3274 4.8286 2.3203 N 0 0 0 0 0 0 0.0377 3.6118 -0.4290 H 0 0 0 0 0 0 -1.1372 6.2090 2.0886 C 0 0 0 0 0 0 -1.5174 7.1048 2.8394 O 0 0 0 0 0 0 -0.4169 6.5683 0.8260 C 0 0 0 0 0 0 -0.0640 7.7969 0.2186 C 0 0 0 0 0 0 0.5576 7.5508 -0.9423 N 0 0 0 0 0 0 0.6181 6.1896 -1.0740 N 0 0 0 0 0 0 -0.0022 5.5985 0.0075 C 0 0 0 0 0 0 -0.2307 4.2701 0.2800 N 0 0 0 0 0 0 1.2235 5.5822 -2.1995 C 0 0 0 0 0 0 1.9960 4.4079 -2.0487 C 0 0 0 0 0 0 2.5735 3.7885 -3.1746 C 0 0 0 0 0 0 2.3876 4.3436 -4.4555 C 0 0 0 0 0 0 1.6323 5.5226 -4.6094 C 0 0 0 0 0 0 1.0544 6.1426 -3.4839 C 0 0 0 0 0 0 1.9632 -1.2647 -5.0140 H 0 0 0 0 0 0 2.4093 0.3561 -4.4944 H 0 0 0 0 0 0 3.4561 -1.0051 -4.1029 H 0 0 0 0 0 0 1.2050 1.0916 -2.2129 H 0 0 0 0 0 0 2.7678 -3.2781 -3.5190 H 0 0 0 0 0 0 2.0040 -4.1528 -2.2291 H 0 0 0 0 0 0 -0.2229 -4.0729 -3.5686 H 0 0 0 0 0 0 0.2148 -4.6304 -5.8905 H 0 0 0 0 0 0 1.9871 -4.1426 -5.6948 H 0 0 0 0 0 0 -0.7886 -3.0235 0.0015 H 0 0 0 0 0 0 0.0800 -4.0943 -1.0568 H 0 0 0 0 0 0 0.8834 -3.4352 0.3702 H 0 0 0 0 0 0 0.7889 1.8148 0.1961 H 0 0 0 0 0 0 -0.7411 1.7747 -0.6903 H 0 0 0 0 0 0 -0.2324 8.8108 0.5517 H 0 0 0 0 0 0 2.1714 3.9904 -1.0683 H 0 0 0 0 0 0 3.1698 2.8948 -3.0562 H 0 0 0 0 0 0 2.8343 3.8731 -5.3200 H 0 0 0 0 0 0 1.4975 5.9556 -5.5903 H 0 0 0 0 0 0 0.4757 7.0478 -3.6039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 2 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > 5.16695 > 7.85556e-05 > 1 > ZINC03331683-3374 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3681 -0.8534 -4.2396 C 0 0 0 0 0 0 1.6541 -1.0159 -2.9366 C 0 0 0 0 0 0 1.1634 -0.0671 -2.0896 C 0 0 0 0 0 0 0.5568 -0.7190 -0.9783 C 0 0 0 0 0 0 0.6778 -2.0746 -1.1862 C 0 0 0 0 0 0 1.3793 -2.2579 -2.3791 N 0 0 0 0 0 0 1.7546 -3.5377 -2.9680 C 0 0 0 0 0 0 0.6773 -4.0738 -3.8890 C 0 0 0 0 0 0 0.8719 -4.4228 -5.1704 C 0 0 0 0 0 0 0.2025 -3.2393 -0.3618 C 0 0 0 0 0 0 -0.0951 -0.0989 0.2085 C 0 0 0 0 0 0 -0.5555 -0.7482 1.1488 O 0 0 0 0 0 0 -0.1438 1.4246 0.1925 C 0 0 0 0 0 0 -0.9567 2.1624 1.6464 S 0 0 0 0 0 0 -0.7717 3.8902 1.2823 C 0 0 0 0 0 0 -1.2991 4.7095 2.1810 N 0 0 0 0 0 0 -1.6396 7.7837 2.7093 H 0 0 0 0 0 0 -1.2069 6.0328 1.9931 C 0 0 0 0 0 0 -1.7529 6.8725 2.9162 O 0 0 0 0 0 0 -0.5519 6.5195 0.8495 C 0 0 0 0 0 0 -0.2181 7.7666 0.2330 C 0 0 0 0 0 0 0.4299 7.5891 -0.8928 N 0 0 0 0 0 0 0.5591 6.2386 -1.0561 N 0 0 0 0 0 0 -0.0362 5.5274 -0.0138 C 0 0 0 0 0 0 -0.1254 4.1858 0.1622 N 0 0 0 0 0 0 1.2254 5.7322 -2.2069 C 0 0 0 0 0 0 1.9596 4.5238 -2.1518 C 0 0 0 0 0 0 2.6092 4.0262 -3.2983 C 0 0 0 0 0 0 2.5384 4.7352 -4.5121 C 0 0 0 0 0 0 1.8193 5.9436 -4.5770 C 0 0 0 0 0 0 1.1680 6.4401 -3.4307 C 0 0 0 0 0 0 1.8850 -1.4341 -5.0257 H 0 0 0 0 0 0 2.3694 0.1904 -4.5536 H 0 0 0 0 0 0 3.4054 -1.1782 -4.1593 H 0 0 0 0 0 0 1.2361 0.9984 -2.2551 H 0 0 0 0 0 0 2.6954 -3.4269 -3.5070 H 0 0 0 0 0 0 1.9547 -4.2587 -2.1758 H 0 0 0 0 0 0 -0.3082 -4.1701 -3.4559 H 0 0 0 0 0 0 0.0572 -4.7977 -5.7728 H 0 0 0 0 0 0 1.8429 -4.3388 -5.6363 H 0 0 0 0 0 0 -0.7654 -3.0319 0.0936 H 0 0 0 0 0 0 0.0672 -4.1436 -0.9521 H 0 0 0 0 0 0 0.9079 -3.4565 0.4403 H 0 0 0 0 0 0 0.8779 1.7978 0.1326 H 0 0 0 0 0 0 -0.6658 1.7488 -0.7073 H 0 0 0 0 0 0 -0.4317 8.7714 0.5684 H 0 0 0 0 0 0 2.0365 3.9678 -1.2293 H 0 0 0 0 0 0 3.1648 3.1009 -3.2439 H 0 0 0 0 0 0 3.0380 4.3548 -5.3917 H 0 0 0 0 0 0 1.7660 6.4919 -5.5064 H 0 0 0 0 0 0 0.6177 7.3677 -3.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 2 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > -95.4871 > 9.81708e-05 > 1 > ZINC03331683-3375 $$$$ ZINC03331762 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4552 1.0960 -2.3786 C 0 0 0 0 0 0 1.6719 1.9182 -1.3375 C 0 0 1 0 0 0 1.8023 2.9765 -1.5650 H 0 0 0 0 0 0 0.1581 1.6791 -1.4703 C 0 0 0 0 0 0 -0.3615 1.7048 -2.5838 O 0 0 0 0 0 0 -0.5222 1.4774 -0.3287 N 0 0 0 0 0 0 -1.9081 1.2387 -0.1335 C 0 0 0 0 0 0 -2.4485 1.5543 1.1297 C 0 0 0 0 0 0 -3.8101 1.3252 1.3984 C 0 0 0 0 0 0 -4.6421 0.7675 0.4094 C 0 0 0 0 0 0 -4.1153 0.4294 -0.8598 C 0 0 0 0 0 0 -2.7453 0.6637 -1.1191 C 0 0 0 0 0 0 -4.9604 -0.1832 -1.9242 C 0 0 0 0 0 0 -4.5175 -0.6003 -2.9925 O 0 0 0 0 0 0 -6.4590 -0.2932 -1.6647 C 0 0 0 0 0 0 2.3161 1.6109 0.3515 S 0 0 0 0 0 0 3.8583 2.4621 0.2532 C 0 0 0 0 0 0 4.0644 3.5660 -0.4628 N 0 0 0 0 0 0 5.3841 3.8921 -0.2607 N 0 0 0 0 0 0 5.8764 2.9584 0.5596 C 0 0 0 0 0 0 4.9477 2.0467 0.9282 N 0 0 0 0 0 0 5.0733 0.9085 1.8252 C 0 0 0 0 0 0 7.2731 2.9714 0.9911 C 0 0 0 0 0 0 7.8469 4.1694 1.4700 C 0 0 0 0 0 0 9.1915 4.1958 1.8916 C 0 0 0 0 0 0 9.9711 3.0255 1.8328 C 0 0 0 0 0 0 9.4080 1.8295 1.3491 C 0 0 0 0 0 0 8.0634 1.8019 0.9271 C 0 0 0 0 0 0 11.2612 3.0496 2.2392 F 0 0 0 0 0 0 3.5149 1.3493 -2.3719 H 0 0 0 0 0 0 2.3620 0.0264 -2.1890 H 0 0 0 0 0 0 2.0908 1.2843 -3.3897 H 0 0 0 0 0 0 0.0466 1.5549 0.5015 H 0 0 0 0 0 0 -1.8256 1.9838 1.9009 H 0 0 0 0 0 0 -4.2172 1.5772 2.3670 H 0 0 0 0 0 0 -5.6821 0.5997 0.6476 H 0 0 0 0 0 0 -2.3460 0.3894 -2.0859 H 0 0 0 0 0 0 -6.6516 -0.9758 -0.8380 H 0 0 0 0 0 0 -6.8762 0.6850 -1.4276 H 0 0 0 0 0 0 -6.9641 -0.6757 -2.5514 H 0 0 0 0 0 0 5.2836 0.0084 1.2475 H 0 0 0 0 0 0 5.8766 1.0752 2.5428 H 0 0 0 0 0 0 4.1484 0.7646 2.3841 H 0 0 0 0 0 0 7.2525 5.0716 1.5099 H 0 0 0 0 0 0 9.6294 5.1128 2.2576 H 0 0 0 0 0 0 10.0142 0.9370 1.2995 H 0 0 0 0 0 0 7.6439 0.8830 0.5449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03331762 > 2_S_16_4_1_3 > 2.45457 > 6.78146e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03331762-3376 $$$$ ZINC03331764 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.4590 3.5961 0.9078 C 0 0 0 0 0 0 -0.5712 2.3385 0.8474 C 0 0 2 0 0 0 -0.8940 1.6510 1.6296 H 0 0 0 0 0 0 0.8867 2.6735 1.2059 C 0 0 0 0 0 0 1.1209 3.3746 2.1877 O 0 0 0 0 0 0 1.8377 2.1436 0.4175 N 0 0 0 0 0 0 3.2498 2.2668 0.4985 C 0 0 0 0 0 0 4.0244 1.2522 -0.0999 C 0 0 0 0 0 0 5.4291 1.3208 -0.0740 C 0 0 0 0 0 0 6.0727 2.4110 0.5411 C 0 0 0 0 0 0 5.3129 3.4474 1.1338 C 0 0 0 0 0 0 3.9016 3.3686 1.1019 C 0 0 0 0 0 0 5.9589 4.6284 1.7747 C 0 0 0 0 0 0 5.3379 5.6035 2.1928 O 0 0 0 0 0 0 7.4771 4.6163 1.9169 C 0 0 0 0 0 0 -0.7520 1.4931 -0.7695 S 0 0 0 0 0 0 -2.3750 0.8266 -0.5868 C 0 0 0 0 0 0 -2.8823 0.3872 0.5635 N 0 0 0 0 0 0 -4.1485 -0.0532 0.2602 N 0 0 0 0 0 0 -4.3034 0.1367 -1.0540 C 0 0 0 0 0 0 -3.2182 0.7026 -1.6300 N 0 0 0 0 0 0 -3.0046 1.0964 -3.0140 C 0 0 0 0 0 0 -5.5367 -0.2346 -1.7456 C 0 0 0 0 0 0 -6.7843 0.1473 -1.2056 C 0 0 0 0 0 0 -7.9812 -0.2016 -1.8630 C 0 0 0 0 0 0 -7.9375 -0.9379 -3.0616 C 0 0 0 0 0 0 -6.6977 -1.3287 -3.6016 C 0 0 0 0 0 0 -5.5000 -0.9804 -2.9451 C 0 0 0 0 0 0 -9.0858 -1.2718 -3.6941 F 0 0 0 0 0 0 -1.3723 4.0980 1.8727 H 0 0 0 0 0 0 -1.1795 4.3147 0.1369 H 0 0 0 0 0 0 -2.5115 3.3485 0.7732 H 0 0 0 0 0 0 1.4754 1.5378 -0.3040 H 0 0 0 0 0 0 3.5480 0.4074 -0.5758 H 0 0 0 0 0 0 6.0146 0.5347 -0.5286 H 0 0 0 0 0 0 7.1524 2.4372 0.5409 H 0 0 0 0 0 0 3.3270 4.1712 1.5435 H 0 0 0 0 0 0 7.8012 3.7253 2.4537 H 0 0 0 0 0 0 7.9501 4.6365 0.9359 H 0 0 0 0 0 0 7.8064 5.4921 2.4756 H 0 0 0 0 0 0 -2.4930 0.2958 -3.5481 H 0 0 0 0 0 0 -3.9563 1.3077 -3.5014 H 0 0 0 0 0 0 -2.3966 2.0003 -3.0593 H 0 0 0 0 0 0 -6.8213 0.7073 -0.2816 H 0 0 0 0 0 0 -8.9349 0.0911 -1.4490 H 0 0 0 0 0 0 -6.6719 -1.9000 -4.5178 H 0 0 0 0 0 0 -4.5541 -1.2960 -3.3598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03331764 > 2_R_16_4_1_3 > 2.45803 > 0.000106917 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03331764-3377 $$$$ ZINC03332416 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.9873 -0.2008 0.1411 C 0 0 0 0 0 0 -12.9203 0.3217 0.9193 O 0 0 0 0 0 0 -11.7340 0.6143 0.2823 C 0 0 0 0 0 0 -11.5064 0.4283 -1.1015 C 0 0 0 0 0 0 -10.2612 0.7550 -1.6682 C 0 0 0 0 0 0 -9.2223 1.2734 -0.8606 C 0 0 0 0 0 0 -9.4351 1.4645 0.5222 C 0 0 0 0 0 0 -10.6944 1.1310 1.0795 C 0 0 0 0 0 0 -8.3791 1.9743 1.2539 O 0 0 0 0 0 0 -8.5643 2.1770 2.6472 C 0 0 0 0 0 0 -7.9359 1.6309 -1.3421 N 0 0 0 0 0 0 -7.4060 1.5796 -2.5750 C 0 0 0 0 0 0 -7.9994 1.1805 -3.5736 O 0 0 0 0 0 0 -5.9602 2.0578 -2.7182 C 0 0 0 0 0 0 -5.1790 2.6287 -1.1686 S 0 0 0 0 0 0 -3.5979 3.0574 -1.8162 C 0 0 0 0 0 0 -3.1725 2.9614 -3.0901 N 0 0 0 0 0 0 -1.8244 3.4237 -3.1385 N 0 0 0 0 0 0 -1.5243 3.7644 -1.9122 C 0 0 0 0 0 0 -2.5818 3.5459 -1.1240 N 0 0 0 0 0 0 -2.3106 3.8859 0.1516 C 0 0 0 0 0 0 -3.0561 3.8508 1.3260 C 0 0 0 0 0 0 -2.3938 4.3055 2.4866 C 0 0 0 0 0 0 -1.0582 4.7647 2.4445 C 0 0 0 0 0 0 -0.3187 4.7922 1.2413 C 0 0 0 0 0 0 -0.9773 4.3427 0.1015 C 0 0 0 0 0 0 -0.5086 4.2594 -1.1854 N 0 0 0 0 0 0 0.4194 4.5292 -1.4709 H 0 0 0 0 0 0 -14.2955 0.5008 -0.6352 H 0 0 0 0 0 0 -13.7172 -1.1529 -0.3178 H 0 0 0 0 0 0 -14.8487 -0.3785 0.7848 H 0 0 0 0 0 0 -12.2699 0.0358 -1.7552 H 0 0 0 0 0 0 -10.1319 0.5969 -2.7273 H 0 0 0 0 0 0 -10.8963 1.2622 2.1307 H 0 0 0 0 0 0 -8.7843 1.2401 3.1609 H 0 0 0 0 0 0 -7.6474 2.5802 3.0769 H 0 0 0 0 0 0 -9.3628 2.8940 2.8433 H 0 0 0 0 0 0 -7.3130 1.9858 -0.6284 H 0 0 0 0 0 0 -5.9405 2.8679 -3.4481 H 0 0 0 0 0 0 -5.3712 1.2402 -3.1354 H 0 0 0 0 0 0 -4.0770 3.5001 1.3599 H 0 0 0 0 0 0 -2.9217 4.3021 3.4296 H 0 0 0 0 0 0 -0.5891 5.1042 3.3570 H 0 0 0 0 0 0 0.7020 5.1452 1.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03332416 > 7.80689 > 0.000153467 > 1 > ZINC03332416-3378 $$$$ ZINC03332488 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.6139 -1.3435 -1.6038 C 0 0 0 0 0 0 -5.6273 -2.4556 -1.9990 C 0 0 1 0 0 0 -5.8018 -3.3000 -1.3284 H 0 0 0 0 0 0 -5.8284 -2.9429 -3.4509 C 0 0 0 0 0 0 -6.5124 -2.2790 -4.2291 O 0 0 0 0 0 0 -5.2030 -4.0902 -3.7640 N 0 0 0 0 0 0 -5.2201 -4.8323 -4.9650 C 0 0 0 0 0 0 -4.1931 -5.7909 -5.0919 C 0 0 0 0 0 0 -4.1324 -6.5925 -6.2471 C 0 0 0 0 0 0 -5.1060 -6.4212 -7.2435 C 0 0 0 0 0 0 -6.1015 -5.4519 -7.0341 C 0 0 0 0 0 0 -6.1594 -4.6888 -5.9243 N 0 0 0 0 0 0 -5.0790 -7.3772 -8.6795 Cl 0 0 0 0 0 0 -4.3057 -1.9430 -1.8086 O 0 0 0 0 0 0 -3.2487 -2.7590 -1.6321 C 0 0 0 0 0 0 -3.2868 -3.9901 -1.6644 O 0 0 0 0 0 0 -1.9444 -2.0034 -1.4039 C 0 0 0 0 0 0 -1.9529 -1.2088 -0.0887 C 0 0 0 0 0 0 -0.6718 -0.4602 0.1137 C 0 0 0 0 0 0 0.3993 -0.8684 0.8673 C 0 0 0 0 0 0 1.3905 0.0975 0.8009 N 0 0 0 0 0 0 2.2771 0.0232 1.2767 H 0 0 0 0 0 0 0.9931 1.1525 0.0061 C 0 0 0 0 0 0 -0.3181 0.8192 -0.4430 C 0 0 0 0 0 0 -0.9668 1.7473 -1.2907 C 0 0 0 0 0 0 -0.3384 2.9512 -1.6722 C 0 0 0 0 0 0 0.9578 3.2536 -1.2117 C 0 0 0 0 0 0 1.6288 2.3494 -0.3673 C 0 0 0 0 0 0 -7.6464 -1.6678 -1.7390 H 0 0 0 0 0 0 -6.4878 -1.0601 -0.5593 H 0 0 0 0 0 0 -6.4665 -0.4503 -2.2124 H 0 0 0 0 0 0 -4.5834 -4.4327 -3.0406 H 0 0 0 0 0 0 -3.4459 -5.9148 -4.3213 H 0 0 0 0 0 0 -3.3504 -7.3277 -6.3664 H 0 0 0 0 0 0 -6.8739 -5.2873 -7.7708 H 0 0 0 0 0 0 -1.7823 -1.3314 -2.2469 H 0 0 0 0 0 0 -1.1204 -2.7171 -1.4049 H 0 0 0 0 0 0 -2.1281 -1.8863 0.7481 H 0 0 0 0 0 0 -2.7888 -0.5075 -0.0843 H 0 0 0 0 0 0 0.5327 -1.7725 1.4462 H 0 0 0 0 0 0 -1.9603 1.5249 -1.6489 H 0 0 0 0 0 0 -0.8540 3.6458 -2.3211 H 0 0 0 0 0 0 1.4349 4.1779 -1.5070 H 0 0 0 0 0 0 2.6221 2.5763 -0.0121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03332488 > 2_S_14_4_1_3 > -40.5815 > 8.41403e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03332488-3379 $$$$ ZINC03332490 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.2937 3.3050 -1.8550 C 0 0 0 0 0 0 -1.6799 2.5716 -0.6503 C 0 0 2 0 0 0 -1.4965 3.3173 0.1265 H 0 0 0 0 0 0 -0.3374 1.8875 -0.9897 C 0 0 0 0 0 0 -0.0116 1.7312 -2.1660 O 0 0 0 0 0 0 0.3875 1.4876 0.0687 N 0 0 0 0 0 0 1.6652 0.8889 0.1175 C 0 0 0 0 0 0 1.9954 0.2804 1.3465 C 0 0 0 0 0 0 3.2533 -0.3317 1.5009 C 0 0 0 0 0 0 4.1535 -0.3127 0.4241 C 0 0 0 0 0 0 3.7507 0.3240 -0.7620 C 0 0 0 0 0 0 2.5466 0.9130 -0.9051 N 0 0 0 0 0 0 5.7085 -1.0478 0.5588 Cl 0 0 0 0 0 0 -2.6411 1.6152 -0.1951 O 0 0 0 0 0 0 -2.6186 1.1341 1.0629 C 0 0 0 0 0 0 -1.7746 1.4133 1.9160 O 0 0 0 0 0 0 -3.7537 0.1573 1.3486 C 0 0 0 0 0 0 -5.1338 0.8293 1.2798 C 0 0 0 0 0 0 -6.2356 -0.1361 1.5910 C 0 0 0 0 0 0 -6.9852 -0.8341 0.6785 C 0 0 0 0 0 0 -7.8989 -1.6244 1.3567 N 0 0 0 0 0 0 -8.5632 -2.2300 0.8984 H 0 0 0 0 0 0 -7.7677 -1.4635 2.7203 C 0 0 0 0 0 0 -6.7133 -0.5197 2.8936 C 0 0 0 0 0 0 -6.3678 -0.1728 4.2207 C 0 0 0 0 0 0 -7.0421 -0.7388 5.3229 C 0 0 0 0 0 0 -8.0808 -1.6681 5.1202 C 0 0 0 0 0 0 -8.4466 -2.0336 3.8112 C 0 0 0 0 0 0 -3.2080 3.8262 -1.5727 H 0 0 0 0 0 0 -1.6008 4.0433 -2.2602 H 0 0 0 0 0 0 -2.5401 2.6087 -2.6577 H 0 0 0 0 0 0 -0.0911 1.5821 0.9557 H 0 0 0 0 0 0 1.2957 0.2679 2.1699 H 0 0 0 0 0 0 3.5229 -0.8083 2.4317 H 0 0 0 0 0 0 4.4110 0.3673 -1.6156 H 0 0 0 0 0 0 -3.6978 -0.6615 0.6313 H 0 0 0 0 0 0 -3.5991 -0.2764 2.3368 H 0 0 0 0 0 0 -5.1690 1.6660 1.9791 H 0 0 0 0 0 0 -5.2876 1.2618 0.2900 H 0 0 0 0 0 0 -6.9383 -0.8292 -0.4024 H 0 0 0 0 0 0 -5.5732 0.5383 4.3864 H 0 0 0 0 0 0 -6.7610 -0.4581 6.3286 H 0 0 0 0 0 0 -8.5948 -2.0990 5.9683 H 0 0 0 0 0 0 -9.2413 -2.7456 3.6503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03332490 > 2_R_14_4_1_3 > -40.6246 > 0.00010149 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03332490-3380 $$$$ ZINC03332903 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 13.1191 6.2127 1.1255 C 0 0 0 0 0 0 12.2456 5.3169 0.2321 C 0 0 0 0 0 0 10.7707 5.7291 0.2343 C 0 0 0 0 0 0 10.4691 6.9081 0.4030 O 0 0 0 0 0 0 9.8866 4.7320 0.0567 N 0 0 0 0 0 0 8.4663 4.7837 0.0041 C 0 0 0 0 0 0 7.7300 5.9626 -0.2591 C 0 0 0 0 0 0 6.3231 5.9261 -0.3143 C 0 0 0 0 0 0 5.6199 4.7168 -0.1154 C 0 0 0 0 0 0 6.3606 3.5367 0.1362 C 0 0 0 0 0 0 7.7678 3.5728 0.1906 C 0 0 0 0 0 0 4.1274 4.7238 -0.1819 C 0 0 0 0 0 0 3.4766 5.7419 -0.4220 O 0 0 0 0 0 0 3.4135 3.3905 0.0634 C 0 0 0 0 0 0 1.5957 3.5030 -0.0179 S 0 0 0 0 0 0 1.2311 1.8191 0.3043 C 0 0 0 0 0 0 -0.0256 1.3772 0.3622 N 0 0 0 0 0 0 -0.8785 1.9013 0.2399 H 0 0 0 0 0 0 0.0898 0.0654 0.6223 C 0 0 0 0 0 0 1.3786 -0.2941 0.7222 N 0 0 0 0 0 0 2.1235 0.8514 0.5145 N 0 0 0 0 0 0 -1.0357 -0.8639 0.7791 C 0 0 0 0 0 0 -0.7850 -2.2291 1.0546 C 0 0 0 0 0 0 -1.8479 -3.1405 1.2095 C 0 0 0 0 0 0 -3.1776 -2.6963 1.0904 C 0 0 0 0 0 0 -3.4404 -1.3409 0.8166 C 0 0 0 0 0 0 -2.3795 -0.4273 0.6613 C 0 0 0 0 0 0 -2.6720 0.8710 0.3980 F 0 0 0 0 0 0 14.1534 5.8698 1.1314 H 0 0 0 0 0 0 13.1147 7.2453 0.7734 H 0 0 0 0 0 0 12.7603 6.2133 2.1554 H 0 0 0 0 0 0 12.3384 4.2823 0.5633 H 0 0 0 0 0 0 12.6094 5.3557 -0.7950 H 0 0 0 0 0 0 10.2891 3.8116 -0.0029 H 0 0 0 0 0 0 8.2209 6.9093 -0.4296 H 0 0 0 0 0 0 5.7835 6.8421 -0.5137 H 0 0 0 0 0 0 5.8718 2.5862 0.2915 H 0 0 0 0 0 0 8.3055 2.6561 0.3852 H 0 0 0 0 0 0 3.6973 3.0151 1.0464 H 0 0 0 0 0 0 3.7528 2.6689 -0.6795 H 0 0 0 0 0 0 0.2316 -2.5845 1.1488 H 0 0 0 0 0 0 -1.6406 -4.1805 1.4197 H 0 0 0 0 0 0 -3.9948 -3.3935 1.2088 H 0 0 0 0 0 0 -4.4597 -0.9958 0.7245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03332903 > -1.62452 > 8.29138e-05 > 1 > ZINC03332903-3381 $$$$ ZINC03333521 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.9919 1.8715 3.3834 C 0 0 0 0 0 0 5.9709 1.2955 2.5300 O 0 0 0 0 0 0 6.8176 2.1424 1.8469 C 0 0 0 0 0 0 6.6064 3.5385 1.7271 C 0 0 0 0 0 0 7.4981 4.3329 0.9808 C 0 0 0 0 0 0 8.6090 3.7442 0.3494 C 0 0 0 0 0 0 8.8267 2.3589 0.4637 C 0 0 0 0 0 0 7.9312 1.5575 1.2034 C 0 0 0 0 0 0 8.1457 0.2078 1.3392 O 0 0 0 0 0 0 8.1154 -0.5487 0.1331 C 0 0 0 0 0 0 6.8526 -1.4197 0.1273 C 0 0 0 0 0 0 5.6719 -0.5794 0.2560 N 0 0 0 0 0 0 4.4984 -0.7891 -0.3438 C 0 0 0 0 0 0 4.2549 -1.7785 -1.0302 O 0 0 0 0 0 0 3.4469 0.2450 -0.0740 C 0 0 0 0 0 0 3.7768 1.6186 -0.0274 C 0 0 0 0 0 0 2.7785 2.5797 0.2203 C 0 0 0 0 0 0 1.4440 2.1755 0.4060 C 0 0 0 0 0 0 1.0954 0.8057 0.3347 C 0 0 0 0 0 0 2.1029 -0.1512 0.0938 C 0 0 0 0 0 0 -0.2309 0.3428 0.5317 N 0 0 0 0 0 0 -1.3602 1.0653 0.5487 C 0 0 0 0 0 0 -2.4375 0.5199 0.7644 O 0 0 0 0 0 0 -1.3205 2.5694 0.2617 C 0 0 0 0 0 0 0.2210 3.3905 0.7464 S 0 0 0 0 0 0 4.4821 1.0786 3.9305 H 0 0 0 0 0 0 5.4447 2.5404 4.1166 H 0 0 0 0 0 0 4.2356 2.4162 2.8179 H 0 0 0 0 0 0 5.7624 4.0235 2.1931 H 0 0 0 0 0 0 7.3303 5.3970 0.8950 H 0 0 0 0 0 0 9.2973 4.3549 -0.2171 H 0 0 0 0 0 0 9.6883 1.9114 -0.0093 H 0 0 0 0 0 0 9.0025 -1.1817 0.0985 H 0 0 0 0 0 0 8.1414 0.0745 -0.7629 H 0 0 0 0 0 0 6.8747 -2.1219 0.9614 H 0 0 0 0 0 0 6.8180 -2.0127 -0.7886 H 0 0 0 0 0 0 5.7538 0.2085 0.8887 H 0 0 0 0 0 0 4.7956 1.9435 -0.1845 H 0 0 0 0 0 0 3.0356 3.6279 0.2659 H 0 0 0 0 0 0 1.8566 -1.2026 0.0370 H 0 0 0 0 0 0 -0.3593 -0.6475 0.6622 H 0 0 0 0 0 0 -1.4660 2.7094 -0.8093 H 0 0 0 0 0 0 -2.1561 3.0586 0.7626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03333521 > -5.06626 > 0.00010156 > 1 > ZINC03333521-3382 $$$$ ZINC03334123 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.6192 3.8444 0.3848 C 0 0 0 0 0 0 -1.2659 3.1695 0.3027 C 0 0 0 0 0 0 -1.1708 1.7635 0.3326 C 0 0 0 0 0 0 0.0885 1.1374 0.2542 C 0 0 0 0 0 0 1.2644 1.9070 0.1436 C 0 0 0 0 0 0 1.1647 3.3168 0.1107 C 0 0 0 0 0 0 -0.0938 3.9440 0.1896 C 0 0 0 0 0 0 2.4507 1.2703 0.0735 N 0 0 0 0 0 0 3.6311 1.8717 -0.0290 N 0 0 0 0 0 0 4.7383 1.1926 -0.0808 C 0 0 0 0 0 0 4.9008 -0.3097 -0.0379 C 0 0 0 0 0 0 3.9916 -1.1404 0.0743 O 0 0 0 0 0 0 6.3409 -0.5747 -0.1112 C 0 0 0 0 0 0 6.9565 0.6294 -0.1394 C 0 0 0 0 0 0 6.0377 1.6707 -0.1535 N 0 0 0 0 0 0 6.3560 3.0980 -0.1973 C 0 0 0 0 0 0 6.1262 3.7940 1.1606 C 0 0 1 0 0 0 6.3153 3.1013 1.9829 H 0 0 0 0 0 0 7.0140 5.0305 1.3379 C 0 0 0 0 0 0 4.7935 4.2522 1.2265 O 0 0 0 0 0 0 8.3345 0.7994 -0.1596 N 0 0 0 0 0 0 6.9660 -1.8934 -0.0040 C 0 0 0 0 0 0 6.6579 -2.8931 -0.8410 N 0 0 0 0 0 0 7.4001 -4.0222 -0.5137 C 0 0 0 0 0 0 7.3443 -5.2797 -1.1501 C 0 0 0 0 0 0 8.1570 -6.3508 -0.7292 C 0 0 0 0 0 0 9.0504 -6.1773 0.3451 C 0 0 0 0 0 0 9.1311 -4.9335 0.9996 C 0 0 0 0 0 0 8.3142 -3.8702 0.5717 C 0 0 0 0 0 0 8.2168 -2.2287 1.2032 S 0 0 0 0 0 0 -3.0271 3.9911 -0.6154 H 0 0 0 0 0 0 -3.3223 3.2398 0.9584 H 0 0 0 0 0 0 -2.5395 4.8175 0.8702 H 0 0 0 0 0 0 -2.0613 1.1580 0.4157 H 0 0 0 0 0 0 0.1427 0.0591 0.2798 H 0 0 0 0 0 0 2.0503 3.9287 0.0241 H 0 0 0 0 0 0 -0.1501 5.0223 0.1625 H 0 0 0 0 0 0 2.4143 0.2521 0.1000 H 0 0 0 0 0 0 7.3979 3.2147 -0.4929 H 0 0 0 0 0 0 5.7823 3.5861 -0.9879 H 0 0 0 0 0 0 6.8415 5.7603 0.5460 H 0 0 0 0 0 0 6.8118 5.5223 2.2902 H 0 0 0 0 0 0 8.0707 4.7639 1.3247 H 0 0 0 0 0 0 4.2123 3.5332 0.9830 H 0 0 0 0 0 0 8.9710 0.0146 -0.2168 H 0 0 0 0 0 0 8.7651 1.7080 -0.2585 H 0 0 0 0 0 0 6.6572 -5.4100 -1.9720 H 0 0 0 0 0 0 8.0931 -7.3063 -1.2313 H 0 0 0 0 0 0 9.6721 -7.0024 0.6674 H 0 0 0 0 0 0 9.8114 -4.7918 1.8266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03334123 > 17_R_20_16_19_18 > 63.3586 > 0.000119359 > 1 > 17_R_20_16_19_18 > 17_R_20_16_19_18 > ZINC03334123-3383 $$$$ ZINC03334491 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.1305 8.6340 1.3764 C 0 0 0 0 0 0 3.3777 9.9514 1.6334 C 0 0 0 0 0 0 2.1593 10.0703 0.8076 N 0 0 0 0 0 0 0.8872 9.8679 1.5270 C 0 0 0 0 0 0 0.5434 8.3836 1.6177 C 0 0 0 0 0 0 0.5981 7.8168 2.7058 O 0 0 0 0 0 0 0.2054 7.8051 0.4522 N 0 0 0 0 0 0 -0.1407 6.4578 0.1631 C 0 0 0 0 0 0 -0.6610 6.1932 -1.1204 C 0 0 0 0 0 0 -1.0173 4.8838 -1.4943 C 0 0 0 0 0 0 -0.8455 3.8096 -0.5971 C 0 0 0 0 0 0 -0.3262 4.0724 0.6924 C 0 0 0 0 0 0 0.0278 5.3827 1.0674 C 0 0 0 0 0 0 -1.2457 2.5187 -1.0389 N 0 0 0 0 0 0 -0.8942 1.3117 -0.5633 C 0 0 0 0 0 0 -0.1094 1.1202 0.3609 O 0 0 0 0 0 0 -1.5204 0.1149 -1.2661 C 0 0 0 0 0 0 2.1151 10.3949 -0.5143 C 0 0 0 0 0 0 1.0503 10.3479 -1.1376 O 0 0 0 0 0 0 3.3839 10.7599 -1.1388 C 0 0 0 0 0 0 3.4264 11.1738 -2.4209 C 0 0 0 0 0 0 4.5653 11.5625 -3.1937 C 0 0 0 0 0 0 4.5652 11.9861 -4.4977 C 0 0 0 0 0 0 5.8700 12.3007 -4.9802 C 0 0 0 0 0 0 6.8457 12.1124 -4.0360 C 0 0 0 0 0 0 6.1817 11.5430 -2.5292 S 0 0 0 0 0 0 5.0147 8.5659 2.0108 H 0 0 0 0 0 0 3.5032 7.7706 1.6026 H 0 0 0 0 0 0 4.4621 8.5394 0.3425 H 0 0 0 0 0 0 4.0312 10.8138 1.4996 H 0 0 0 0 0 0 3.1170 9.9799 2.6923 H 0 0 0 0 0 0 0.0500 10.4058 1.0782 H 0 0 0 0 0 0 0.9550 10.2728 2.5372 H 0 0 0 0 0 0 0.1893 8.4430 -0.3338 H 0 0 0 0 0 0 -0.7950 6.9961 -1.8310 H 0 0 0 0 0 0 -1.4165 4.7143 -2.4833 H 0 0 0 0 0 0 -0.1938 3.2843 1.4185 H 0 0 0 0 0 0 0.4310 5.5305 2.0575 H 0 0 0 0 0 0 -1.8430 2.5033 -1.8489 H 0 0 0 0 0 0 -1.2150 0.0813 -2.3116 H 0 0 0 0 0 0 -1.2014 -0.8128 -0.7897 H 0 0 0 0 0 0 -2.6080 0.1650 -1.2148 H 0 0 0 0 0 0 4.3146 10.7034 -0.6011 H 0 0 0 0 0 0 2.4918 11.2292 -2.9634 H 0 0 0 0 0 0 3.6847 12.0804 -5.1167 H 0 0 0 0 0 0 6.0425 12.6489 -5.9886 H 0 0 0 0 0 0 7.9104 12.2713 -4.1293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC03334491 > -14.2443 > 0.000143877 > 1 > ZINC03334491-3384 $$$$ ZINC03336238 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.5690 -1.2793 -1.8518 C 0 0 0 0 0 0 1.8665 -0.3293 -0.8957 C 0 0 0 0 0 0 1.8051 1.0444 -1.2155 C 0 0 0 0 0 0 1.1562 1.9495 -0.3546 C 0 0 0 0 0 0 0.5650 1.4882 0.8355 C 0 0 0 0 0 0 0.6247 0.1207 1.1630 C 0 0 0 0 0 0 1.2717 -0.7955 0.3056 C 0 0 0 0 0 0 1.2861 -2.2117 0.6768 C 0 0 0 0 0 0 2.4211 -2.8799 0.9176 N 0 0 0 0 0 0 2.0505 -4.1609 1.2693 N 0 0 0 0 0 0 0.7199 -4.1707 1.2155 C 0 0 0 0 0 0 0.1887 -2.9947 0.8339 N 0 0 0 0 0 0 -1.1718 -2.7048 0.6812 N 0 0 0 0 0 0 -1.5816 -2.1219 -0.3702 C 0 0 0 0 0 0 -2.9870 -1.7451 -0.6306 C 0 0 0 0 0 0 -4.0179 -2.0686 0.2774 C 0 0 0 0 0 0 -5.3513 -1.7001 0.0127 C 0 0 0 0 0 0 -5.6944 -0.9947 -1.1660 C 0 0 0 0 0 0 -4.6535 -0.6742 -2.0705 C 0 0 0 0 0 0 -3.3200 -1.0441 -1.8073 C 0 0 0 0 0 0 -6.9795 -0.6334 -1.4283 N 0 0 0 0 0 0 -7.3345 0.2995 -2.4970 C 0 0 0 0 0 0 -8.1398 -1.0947 -0.6618 C 0 0 0 0 0 0 -8.4156 -0.2098 0.5659 C 0 0 0 0 0 0 -9.1827 0.9144 0.1822 O 0 0 0 0 0 0 -0.2841 -5.6280 1.5951 S 0 0 0 0 0 0 1.9406 -2.1415 -2.0766 H 0 0 0 0 0 0 2.8140 -0.7901 -2.7946 H 0 0 0 0 0 0 3.4986 -1.6396 -1.4092 H 0 0 0 0 0 0 2.2589 1.4136 -2.1242 H 0 0 0 0 0 0 1.1159 2.9997 -0.6061 H 0 0 0 0 0 0 0.0691 2.1824 1.4987 H 0 0 0 0 0 0 0.1697 -0.2325 2.0777 H 0 0 0 0 0 0 -0.8742 -1.8637 -1.1641 H 0 0 0 0 0 0 -3.7906 -2.6052 1.1877 H 0 0 0 0 0 0 -6.0976 -1.9672 0.7436 H 0 0 0 0 0 0 -4.8585 -0.1445 -2.9879 H 0 0 0 0 0 0 -2.5527 -0.7813 -2.5212 H 0 0 0 0 0 0 -7.2077 -0.1687 -3.4737 H 0 0 0 0 0 0 -8.3699 0.6358 -2.4215 H 0 0 0 0 0 0 -6.7087 1.1916 -2.4542 H 0 0 0 0 0 0 -9.0277 -1.1502 -1.2941 H 0 0 0 0 0 0 -7.9674 -2.1230 -0.3433 H 0 0 0 0 0 0 -8.9892 -0.7721 1.3037 H 0 0 0 0 0 0 -7.4899 0.1048 1.0498 H 0 0 0 0 0 0 -9.2072 1.5251 0.9027 H 0 0 0 0 0 0 0.7619 -6.3909 1.9218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03336238 > 37.6747 > 0.000114017 > 1 > ZINC03336238-3385 $$$$ ZINC03337144 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.3327 -2.8935 0.8858 C 0 0 0 0 0 0 -6.1709 -1.9239 0.7173 C 0 0 0 0 0 0 -6.3667 -0.7226 0.8761 O 0 0 0 0 0 0 -4.9857 -2.4804 0.4125 N 0 0 0 0 0 0 -3.7255 -1.8596 0.1882 C 0 0 0 0 0 0 -3.5613 -0.4813 -0.0856 C 0 0 0 0 0 0 -2.2775 0.0517 -0.3126 C 0 0 0 0 0 0 -1.1318 -0.7743 -0.2784 C 0 0 0 0 0 0 -1.3021 -2.1514 -0.0157 C 0 0 0 0 0 0 -2.5843 -2.6882 0.2121 C 0 0 0 0 0 0 0.2097 -0.2191 -0.5203 C 0 0 0 0 0 0 1.3873 -0.9005 -0.7330 C 0 0 0 0 0 0 2.7537 0.1549 -0.9743 S 0 0 0 0 0 0 1.6656 1.5218 -0.7760 C 0 0 0 0 0 0 0.4001 1.1710 -0.5519 N 0 0 0 0 0 0 1.9786 2.8957 -0.8250 N 0 0 0 0 0 0 3.1735 3.4626 -1.0449 C 0 0 0 0 0 0 4.2097 2.8387 -1.2596 O 0 0 0 0 0 0 3.2082 4.9925 -1.0312 C 0 0 0 0 0 0 4.3376 5.5417 -0.1417 C 0 0 0 0 0 0 4.3822 7.0762 -0.1226 C 0 0 0 0 0 0 5.4551 7.6140 0.7641 C 0 0 0 0 0 0 6.6915 8.0809 0.3969 C 0 0 0 0 0 0 7.4766 8.5168 1.5042 C 0 0 0 0 0 0 6.8275 8.3743 2.7021 C 0 0 0 0 0 0 5.2363 7.6980 2.4937 S 0 0 0 0 0 0 -7.1421 -3.5808 1.7098 H 0 0 0 0 0 0 -8.2515 -2.3485 1.1050 H 0 0 0 0 0 0 -7.4896 -3.4677 -0.0271 H 0 0 0 0 0 0 -4.9845 -3.4863 0.3759 H 0 0 0 0 0 0 -4.4044 0.1911 -0.1347 H 0 0 0 0 0 0 -2.1805 1.1075 -0.5184 H 0 0 0 0 0 0 -0.4478 -2.8095 0.0200 H 0 0 0 0 0 0 -2.6786 -3.7452 0.4132 H 0 0 0 0 0 0 1.5401 -1.9668 -0.7680 H 0 0 0 0 0 0 1.1990 3.5107 -0.6657 H 0 0 0 0 0 0 3.3468 5.3329 -2.0578 H 0 0 0 0 0 0 2.2491 5.3880 -0.6953 H 0 0 0 0 0 0 4.2118 5.1687 0.8759 H 0 0 0 0 0 0 5.2999 5.1597 -0.4876 H 0 0 0 0 0 0 4.5278 7.4514 -1.1363 H 0 0 0 0 0 0 3.4195 7.4679 0.2080 H 0 0 0 0 0 0 7.0579 8.1221 -0.6187 H 0 0 0 0 0 0 8.4753 8.9114 1.3828 H 0 0 0 0 0 0 7.1828 8.6198 3.6926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC03337144 > -29.4671 > 0.000116378 > 1 > ZINC03337144-3386 $$$$ ZINC03340322 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.6095 1.1417 2.0408 C 0 0 0 0 0 0 0.4032 0.9560 1.3150 O 0 0 0 0 0 0 0.3101 -0.1205 0.4567 C 0 0 0 0 0 0 1.3520 -1.0659 0.2747 C 0 0 0 0 0 0 1.1917 -2.1514 -0.6072 C 0 0 0 0 0 0 -0.0118 -2.3121 -1.3152 C 0 0 0 0 0 0 -1.0518 -1.3811 -1.1446 C 0 0 0 0 0 0 -0.8943 -0.2810 -0.2720 C 0 0 0 0 0 0 -2.0370 0.7093 -0.0989 C 0 0 0 0 0 0 -2.7464 1.0093 -1.3302 N 0 0 0 0 0 0 -3.8975 1.7203 -1.5935 C 0 0 0 0 0 0 -4.3574 1.9383 -2.8209 N 0 0 0 0 0 0 -5.5424 2.6888 -2.8412 C 0 0 0 0 0 0 -5.9509 3.0285 -1.5709 C 0 0 0 0 0 0 -4.8838 2.4288 -0.3303 S 0 0 0 0 0 0 -6.1851 3.0151 -4.1243 C 0 0 0 0 0 0 -7.4553 3.6373 -4.1528 C 0 0 0 0 0 0 -8.0772 3.9529 -5.3775 C 0 0 0 0 0 0 -7.4308 3.6627 -6.5917 C 0 0 0 0 0 0 -6.1666 3.0350 -6.5733 C 0 0 0 0 0 0 -5.5473 2.7121 -5.3502 C 0 0 0 0 0 0 -5.5524 2.7056 -7.7990 N 0 0 0 0 0 0 -6.0212 3.1382 -8.9731 C 0 0 0 0 0 0 -5.5120 2.7989 -10.0371 O 0 0 0 0 0 0 -7.2078 4.1209 -8.9360 C 0 0 0 0 0 0 -8.0527 3.9461 -7.7862 O 0 0 0 0 0 0 1.8099 0.2990 2.7038 H 0 0 0 0 0 0 2.4589 1.2880 1.3721 H 0 0 0 0 0 0 1.5218 2.0339 2.6606 H 0 0 0 0 0 0 2.2886 -0.9845 0.8037 H 0 0 0 0 0 0 1.9922 -2.8652 -0.7353 H 0 0 0 0 0 0 -0.1396 -3.1501 -1.9854 H 0 0 0 0 0 0 -1.9791 -1.5195 -1.6816 H 0 0 0 0 0 0 -2.7375 0.3036 0.6319 H 0 0 0 0 0 0 -1.6638 1.6481 0.3117 H 0 0 0 0 0 0 -2.2513 0.7219 -2.1601 H 0 0 0 0 0 0 -6.8169 3.6014 -1.2824 H 0 0 0 0 0 0 -7.9716 3.8715 -3.2347 H 0 0 0 0 0 0 -9.0517 4.4185 -5.3878 H 0 0 0 0 0 0 -4.5807 2.2300 -5.3495 H 0 0 0 0 0 0 -4.7404 2.1104 -7.8021 H 0 0 0 0 0 0 -6.8214 5.1403 -8.9461 H 0 0 0 0 0 0 -7.8085 3.9959 -9.8371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03340322 > -8.63877 > 9.67185e-05 > 1 > ZINC03340322-3387 $$$$ ZINC03340663 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9218 -1.3269 -8.7464 C 0 0 0 0 0 0 2.3869 -0.9555 -8.5893 C 0 0 0 0 0 0 3.1499 -0.6686 -9.7414 C 0 0 0 0 0 0 4.5080 -0.3174 -9.6280 C 0 0 0 0 0 0 5.1112 -0.2541 -8.3590 C 0 0 0 0 0 0 4.3568 -0.5403 -7.2060 C 0 0 0 0 0 0 2.9915 -0.8863 -7.3100 C 0 0 0 0 0 0 2.2651 -1.1779 -6.2143 N 0 0 0 0 0 0 2.2339 -0.6936 -4.9118 C 0 0 0 0 0 0 3.0813 0.2074 -4.4048 N 0 0 0 0 0 0 2.8035 0.4962 -3.0766 N 0 0 0 0 0 0 1.7522 -0.1924 -2.6185 C 0 0 0 0 0 0 1.0058 -1.2649 -3.7951 S 0 0 0 0 0 0 1.1088 -0.0812 -0.9808 S 0 0 0 0 0 0 2.3046 1.1081 -0.2729 C 0 0 0 0 0 0 2.0707 1.4599 1.1972 C 0 0 0 0 0 0 2.8969 2.1590 1.7771 O 0 0 0 0 0 0 0.9584 0.9613 1.7652 N 0 0 0 0 0 0 0.4647 1.1019 3.0906 C 0 0 0 0 0 0 -0.5505 0.2116 3.4978 C 0 0 0 0 0 0 -1.1040 0.2935 4.7908 C 0 0 0 0 0 0 -0.6548 1.2771 5.7031 C 0 0 0 0 0 0 0.3541 2.1749 5.2894 C 0 0 0 0 0 0 0.9086 2.0932 3.9972 C 0 0 0 0 0 0 -1.2160 1.3966 7.0802 C 0 0 0 0 0 0 -0.8609 2.2540 7.8870 O 0 0 0 0 0 0 -2.2870 0.3962 7.5008 C 0 0 0 0 0 0 0.2948 -0.6571 -8.1570 H 0 0 0 0 0 0 0.6019 -1.2530 -9.7859 H 0 0 0 0 0 0 0.7517 -2.3511 -8.4144 H 0 0 0 0 0 0 2.6976 -0.7147 -10.7212 H 0 0 0 0 0 0 5.0868 -0.0974 -10.5135 H 0 0 0 0 0 0 6.1537 0.0127 -8.2663 H 0 0 0 0 0 0 4.8417 -0.4940 -6.2420 H 0 0 0 0 0 0 1.4583 -1.7387 -6.4310 H 0 0 0 0 0 0 3.3127 0.7025 -0.3675 H 0 0 0 0 0 0 2.2779 2.0335 -0.8494 H 0 0 0 0 0 0 0.4285 0.3613 1.1500 H 0 0 0 0 0 0 -0.9121 -0.5494 2.8215 H 0 0 0 0 0 0 -1.8756 -0.4108 5.0633 H 0 0 0 0 0 0 0.7110 2.9393 5.9662 H 0 0 0 0 0 0 1.6696 2.8093 3.7255 H 0 0 0 0 0 0 -1.9006 -0.6207 7.4419 H 0 0 0 0 0 0 -2.5940 0.5878 8.5288 H 0 0 0 0 0 0 -3.1626 0.4852 6.8587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03340663 > -11.6998 > 9.81762e-05 > 1 > ZINC03340663-3388 $$$$ ZINC03340956 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 6.1134 -0.7664 -7.4136 C 0 0 0 0 0 0 5.4961 0.5087 -7.5083 O 0 0 0 0 0 0 4.3662 0.7409 -6.7552 C 0 0 0 0 0 0 3.7815 2.0181 -6.8630 C 0 0 0 0 0 0 2.6245 2.3481 -6.1325 C 0 0 0 0 0 0 2.0320 1.3918 -5.2792 C 0 0 0 0 0 0 2.6126 0.1100 -5.1606 C 0 0 0 0 0 0 3.7706 -0.2138 -5.8936 C 0 0 0 0 0 0 0.8528 1.7179 -4.5436 N 0 0 0 0 0 0 1.0221 2.1807 -3.2682 C 0 0 0 0 0 0 2.1177 2.3012 -2.7114 O 0 0 0 0 0 0 -0.2314 2.5417 -2.5652 C 0 0 0 0 0 0 -0.4210 3.0560 -1.2518 C 0 0 0 0 0 0 -1.7185 3.2660 -0.9579 C 0 0 0 0 0 0 -2.7899 2.8568 -2.2643 S 0 0 0 0 0 0 -1.4112 2.3756 -3.2427 C 0 0 0 0 0 0 -1.5703 1.8993 -4.5199 N 0 0 0 0 0 0 -0.4549 1.5840 -5.1223 C 0 0 0 0 0 0 -0.4218 0.9047 -6.8201 S 0 0 0 0 0 0 -2.2001 0.8821 -7.2039 C 0 0 0 0 0 0 -2.5090 0.3325 -8.5955 C 0 0 0 0 0 0 -1.6158 -0.0697 -9.3433 O 0 0 0 0 0 0 -3.9086 0.2984 -9.0092 C 0 0 0 0 0 0 -5.0797 0.6655 -8.4016 C 0 0 0 0 0 0 -6.1447 0.3919 -9.3127 C 0 0 0 0 0 0 -5.6023 -0.1347 -10.4536 C 0 0 0 0 0 0 -4.2378 -0.1870 -10.2566 N 0 0 0 0 0 0 -3.5451 -0.5272 -10.9135 H 0 0 0 0 0 0 -1.9701 3.8043 0.3912 C 0 0 0 0 0 0 -0.5305 4.0364 0.9262 C 0 0 0 0 0 0 0.4591 3.4270 -0.1113 C 0 0 0 0 0 0 6.4502 -0.9715 -6.3965 H 0 0 0 0 0 0 5.4402 -1.5603 -7.7397 H 0 0 0 0 0 0 6.9895 -0.7907 -8.0616 H 0 0 0 0 0 0 4.2303 2.7530 -7.5150 H 0 0 0 0 0 0 2.1977 3.3356 -6.2315 H 0 0 0 0 0 0 2.1745 -0.6296 -4.5061 H 0 0 0 0 0 0 4.1840 -1.2033 -5.7754 H 0 0 0 0 0 0 -2.7190 0.2730 -6.4642 H 0 0 0 0 0 0 -2.5955 1.8949 -7.1298 H 0 0 0 0 0 0 -5.1707 1.0858 -7.4098 H 0 0 0 0 0 0 -7.1994 0.5638 -9.1482 H 0 0 0 0 0 0 -6.0562 -0.4726 -11.3756 H 0 0 0 0 0 0 -2.5488 4.7278 0.3528 H 0 0 0 0 0 0 -2.5113 3.0776 0.9979 H 0 0 0 0 0 0 -0.3897 3.6170 1.9228 H 0 0 0 0 0 0 -0.3483 5.1090 1.0027 H 0 0 0 0 0 0 0.9606 2.5465 0.2915 H 0 0 0 0 0 0 1.2269 4.1424 -0.4083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03340956 > 64.2536 > 0.000119828 > 1 > ZINC03340956-3389 $$$$ ZINC03341312 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.9872 3.8373 2.0212 C 0 0 0 0 0 0 -2.1548 4.1491 3.1139 C 0 0 0 0 0 0 -0.7664 4.2989 2.9274 C 0 0 0 0 0 0 -0.1985 4.1381 1.6471 C 0 0 0 0 0 0 -1.0410 3.8236 0.5494 C 0 0 0 0 0 0 -2.4310 3.6741 0.7375 C 0 0 0 0 0 0 -0.4098 3.6572 -0.8041 C 0 0 0 0 0 0 -1.0647 3.3915 -1.8097 O 0 0 0 0 0 0 0.9199 3.8231 -0.8409 N 0 0 0 0 0 0 1.3677 3.7137 -1.7346 H 0 0 0 0 0 0 1.6726 4.1306 0.2934 C 0 0 0 0 0 0 1.1897 4.2951 1.4865 N 0 0 0 0 0 0 3.1412 4.3009 -0.0190 C 0 0 0 0 0 0 3.4628 5.7467 -0.4349 C 0 0 0 0 0 0 4.9373 5.9608 -0.7592 C 0 0 0 0 0 0 5.7220 5.0243 -0.8959 O 0 0 0 0 0 0 5.2429 7.2542 -0.8806 O 0 0 0 0 0 0 6.5828 7.6301 -1.1964 C 0 0 0 0 0 0 6.7083 9.1566 -1.2420 C 0 0 0 0 0 0 7.7409 9.6584 -1.6786 O 0 0 0 0 0 0 5.6555 9.8537 -0.7841 N 0 0 0 0 0 0 5.4302 11.2512 -0.6795 C 0 0 0 0 0 0 6.3682 12.2414 -1.0590 C 0 0 0 0 0 0 6.0528 13.6050 -0.9175 C 0 0 0 0 0 0 4.8037 13.9872 -0.3979 C 0 0 0 0 0 0 3.8683 13.0065 -0.0186 C 0 0 0 0 0 0 4.1726 11.6283 -0.1553 C 0 0 0 0 0 0 3.3158 10.5987 0.1922 O 0 0 0 0 0 0 2.0858 10.8570 0.7131 C 0 0 0 0 0 0 2.1716 11.5365 1.8834 F 0 0 0 0 0 0 1.3117 11.5527 -0.1559 F 0 0 0 0 0 0 -4.0517 3.7223 2.1670 H 0 0 0 0 0 0 -2.5815 4.2731 4.0986 H 0 0 0 0 0 0 -0.1362 4.5373 3.7723 H 0 0 0 0 0 0 -3.0680 3.4340 -0.1025 H 0 0 0 0 0 0 3.7246 4.0211 0.8599 H 0 0 0 0 0 0 3.4337 3.6055 -0.8078 H 0 0 0 0 0 0 2.8776 6.0273 -1.3107 H 0 0 0 0 0 0 3.1829 6.4313 0.3665 H 0 0 0 0 0 0 7.2781 7.2450 -0.4481 H 0 0 0 0 0 0 6.8754 7.2208 -2.1651 H 0 0 0 0 0 0 4.8808 9.2870 -0.4687 H 0 0 0 0 0 0 7.3363 11.9853 -1.4609 H 0 0 0 0 0 0 6.7724 14.3569 -1.2089 H 0 0 0 0 0 0 4.5613 15.0347 -0.2892 H 0 0 0 0 0 0 2.9206 13.3394 0.3765 H 0 0 0 0 0 0 1.5869 9.9105 0.9160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 47 1 0 0 0 M END > ZINC03341312 > -51.4055 > 0.000135505 > 1 > ZINC03341312-3390 $$$$ ZINC03341312 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2507 2.2985 2.3084 C 0 0 0 0 0 0 -1.3935 2.0183 0.9344 C 0 0 0 0 0 0 -0.6928 2.7801 -0.0213 C 0 0 0 0 0 0 0.1517 3.8241 0.4072 C 0 0 0 0 0 0 0.3005 4.1118 1.7843 C 0 0 0 0 0 0 -0.4057 3.3429 2.7348 C 0 0 0 0 0 0 1.2220 5.2472 2.1943 C 0 0 0 0 0 0 1.3553 5.5050 3.3899 O 0 0 0 0 0 0 1.8847 5.9636 1.1885 N 0 0 0 0 0 0 0.7272 4.3583 -1.4337 H 0 0 0 0 0 0 1.6777 5.6116 -0.0437 C 0 0 0 0 0 0 0.8439 4.5832 -0.4573 N 0 0 0 0 0 0 2.3501 6.3612 -1.1705 C 0 0 0 0 0 0 1.3392 7.1188 -2.0486 C 0 0 0 0 0 0 2.0338 7.9375 -3.1275 C 0 0 0 0 0 0 1.8874 7.6851 -4.3204 O 0 0 0 0 0 0 2.7935 8.9104 -2.6194 O 0 0 0 0 0 0 3.5324 9.7624 -3.4912 C 0 0 0 0 0 0 4.4549 10.6730 -2.6733 C 0 0 0 0 0 0 5.1205 11.5270 -3.2538 O 0 0 0 0 0 0 4.4721 10.4630 -1.3465 N 0 0 0 0 0 0 5.2057 11.0886 -0.3057 C 0 0 0 0 0 0 6.1183 12.1530 -0.5016 C 0 0 0 0 0 0 6.8015 12.7086 0.5953 C 0 0 0 0 0 0 6.5787 12.2067 1.8895 C 0 0 0 0 0 0 5.6718 11.1489 2.0888 C 0 0 0 0 0 0 4.9754 10.5792 0.9929 C 0 0 0 0 0 0 4.0675 9.5399 1.0961 O 0 0 0 0 0 0 3.7717 8.9856 2.3039 C 0 0 0 0 0 0 4.8683 8.4310 2.8778 F 0 0 0 0 0 0 3.2354 9.8989 3.1514 F 0 0 0 0 0 0 -1.7901 1.7113 3.0380 H 0 0 0 0 0 0 -2.0427 1.2163 0.6141 H 0 0 0 0 0 0 -0.8124 2.5532 -1.0706 H 0 0 0 0 0 0 -0.3021 3.5507 3.7904 H 0 0 0 0 0 0 3.0772 7.0562 -0.7457 H 0 0 0 0 0 0 2.9248 5.6577 -1.7749 H 0 0 0 0 0 0 0.6452 6.4287 -2.5276 H 0 0 0 0 0 0 0.7422 7.7948 -1.4355 H 0 0 0 0 0 0 4.1449 9.1779 -4.1805 H 0 0 0 0 0 0 2.8541 10.3770 -4.0853 H 0 0 0 0 0 0 3.8574 9.7255 -1.0297 H 0 0 0 0 0 0 6.3135 12.5626 -1.4806 H 0 0 0 0 0 0 7.4973 13.5209 0.4408 H 0 0 0 0 0 0 7.1035 12.6329 2.7324 H 0 0 0 0 0 0 5.5275 10.7908 3.0968 H 0 0 0 0 0 0 3.0360 8.1979 2.1595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 47 1 0 0 0 M END > ZINC03341312 > -45.0317 > 0.000179237 > 1 > ZINC03341312-3391 $$$$ ZINC03341312 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7339 5.3903 3.2956 C 0 0 0 0 0 0 -1.0738 6.6317 3.2439 C 0 0 0 0 0 0 -0.0116 6.8231 2.3401 C 0 0 0 0 0 0 0.4068 5.7897 1.4814 C 0 0 0 0 0 0 -0.2607 4.5429 1.5428 C 0 0 0 0 0 0 -1.3303 4.3419 2.4465 C 0 0 0 0 0 0 0.2076 3.5488 0.6619 C 0 0 0 0 0 0 -0.3507 2.3060 0.6395 O 0 0 0 0 0 0 1.2207 3.7805 -0.1819 N 0 0 0 0 0 0 -1.0043 2.2001 1.3063 H 0 0 0 0 0 0 1.7605 4.9894 -0.1667 C 0 0 0 0 0 0 1.4181 5.9987 0.6232 N 0 0 0 0 0 0 2.9452 5.2200 -1.0719 C 0 0 0 0 0 0 4.2513 4.8552 -0.3565 C 0 0 0 0 0 0 5.4651 5.3483 -1.1240 C 0 0 0 0 0 0 6.2606 4.5750 -1.6507 O 0 0 0 0 0 0 5.5426 6.6811 -1.1443 O 0 0 0 0 0 0 6.6296 7.3224 -1.8070 C 0 0 0 0 0 0 6.4411 8.8427 -1.7540 C 0 0 0 0 0 0 7.3600 9.5773 -2.1082 O 0 0 0 0 0 0 5.2439 9.2731 -1.3236 N 0 0 0 0 0 0 4.7221 10.5805 -1.1562 C 0 0 0 0 0 0 5.4932 11.7633 -1.2528 C 0 0 0 0 0 0 4.8881 13.0175 -1.0526 C 0 0 0 0 0 0 3.5167 13.0965 -0.7517 C 0 0 0 0 0 0 2.7477 11.9217 -0.6508 C 0 0 0 0 0 0 3.3435 10.6513 -0.8533 C 0 0 0 0 0 0 2.6677 9.4464 -0.7802 O 0 0 0 0 0 0 1.3349 9.4033 -0.5105 C 0 0 0 0 0 0 1.0577 9.9095 0.7174 F 0 0 0 0 0 0 0.6148 10.0735 -1.4441 F 0 0 0 0 0 0 -2.5517 5.2446 3.9899 H 0 0 0 0 0 0 -1.3810 7.4371 3.8959 H 0 0 0 0 0 0 0.4995 7.7728 2.2988 H 0 0 0 0 0 0 -1.8524 3.3997 2.5020 H 0 0 0 0 0 0 2.8337 4.6221 -1.9776 H 0 0 0 0 0 0 2.9435 6.2641 -1.3884 H 0 0 0 0 0 0 4.2686 5.3167 0.6309 H 0 0 0 0 0 0 4.3126 3.7773 -0.2059 H 0 0 0 0 0 0 7.5751 7.0606 -1.3288 H 0 0 0 0 0 0 6.6846 7.0114 -2.8518 H 0 0 0 0 0 0 4.5895 8.5367 -1.0971 H 0 0 0 0 0 0 6.5494 11.7351 -1.4732 H 0 0 0 0 0 0 5.4800 13.9185 -1.1281 H 0 0 0 0 0 0 3.0524 14.0598 -0.5968 H 0 0 0 0 0 0 1.6988 12.0218 -0.4171 H 0 0 0 0 0 0 1.0055 8.3671 -0.5276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 47 1 0 0 0 M END > ZINC03341312 > -144.955 > 0.000121512 > 1 > ZINC03341312-3392 $$$$ ZINC03341460 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.0414 15.5025 -1.1419 C 0 0 0 0 0 0 5.7729 15.1366 0.3217 C 0 0 0 0 0 0 4.5013 14.3260 0.4792 C 0 0 0 0 0 0 4.5440 12.9194 0.4110 C 0 0 0 0 0 0 3.3612 12.1678 0.5527 C 0 0 0 0 0 0 2.1179 12.8079 0.7628 C 0 0 0 0 0 0 2.0862 14.2196 0.8276 C 0 0 0 0 0 0 3.2675 14.9739 0.6859 C 0 0 0 0 0 0 0.8805 12.0256 0.9165 C 0 0 0 0 0 0 -0.3651 12.4698 1.3012 C 0 0 0 0 0 0 -1.5596 11.2012 1.3502 S 0 0 0 0 0 0 -0.3097 10.0777 0.8348 C 0 0 0 0 0 0 0.8822 10.6457 0.6578 N 0 0 0 0 0 0 -0.4319 8.6933 0.6068 N 0 0 0 0 0 0 -1.5253 7.9292 0.7304 C 0 0 0 0 0 0 -2.6544 8.3494 0.9770 O 0 0 0 0 0 0 -1.3049 6.4711 0.4421 C 0 0 0 0 0 0 -2.3285 5.7140 -0.1662 C 0 0 0 0 0 0 -2.1439 4.3437 -0.4341 C 0 0 0 0 0 0 -0.9328 3.7039 -0.0966 C 0 0 0 0 0 0 0.0839 4.4543 0.5411 C 0 0 0 0 0 0 -0.1018 5.8247 0.8089 C 0 0 0 0 0 0 -0.8259 2.3153 -0.3829 N 0 0 0 0 0 0 0.2755 1.5514 -0.4836 C 0 0 0 0 0 0 1.4273 1.9573 -0.3563 O 0 0 0 0 0 0 0.0360 0.0816 -0.8003 C 0 0 0 0 0 0 6.9585 16.0841 -1.2371 H 0 0 0 0 0 0 6.1477 14.6083 -1.7568 H 0 0 0 0 0 0 5.2251 16.0959 -1.5546 H 0 0 0 0 0 0 5.6999 16.0425 0.9249 H 0 0 0 0 0 0 6.6135 14.5697 0.7240 H 0 0 0 0 0 0 5.4829 12.4103 0.2478 H 0 0 0 0 0 0 3.4154 11.0904 0.4993 H 0 0 0 0 0 0 1.1534 14.7397 0.9804 H 0 0 0 0 0 0 3.2220 16.0524 0.7333 H 0 0 0 0 0 0 -0.6574 13.4730 1.5657 H 0 0 0 0 0 0 0.4113 8.2243 0.3242 H 0 0 0 0 0 0 -3.2630 6.1901 -0.4304 H 0 0 0 0 0 0 -2.9443 3.7928 -0.9061 H 0 0 0 0 0 0 1.0126 3.9954 0.8470 H 0 0 0 0 0 0 0.6870 6.3642 1.3127 H 0 0 0 0 0 0 -1.6941 1.8466 -0.5834 H 0 0 0 0 0 0 0.9830 -0.4584 -0.8301 H 0 0 0 0 0 0 -0.5921 -0.3786 -0.0376 H 0 0 0 0 0 0 -0.4468 -0.0276 -1.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03341460 > -18.309 > 0.000120155 > 1 > ZINC03341460-3393 $$$$ ZINC03343041 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.0894 0.3906 -0.6721 C 0 0 0 0 0 0 0.0138 1.6454 0.1869 C 0 0 0 0 0 0 -0.1005 1.5327 1.4039 O 0 0 0 0 0 0 0.1001 2.8130 -0.4734 N 0 0 0 0 0 0 0.0518 4.1383 0.0393 C 0 0 0 0 0 0 -0.5304 4.4767 1.2835 C 0 0 0 0 0 0 -0.5631 5.8159 1.7170 C 0 0 0 0 0 0 -0.0244 6.8445 0.9087 C 0 0 0 0 0 0 0.5547 6.5048 -0.3314 C 0 0 0 0 0 0 0.5845 5.1661 -0.7659 C 0 0 0 0 0 0 -0.0010 8.2153 1.2818 N 0 0 0 0 0 0 -0.6849 8.8667 2.2408 C 0 0 0 0 0 0 -1.5146 8.3452 2.9810 O 0 0 0 0 0 0 -0.4043 10.3661 2.3804 C 0 0 0 0 0 0 0.6173 10.7618 1.4675 O 0 0 0 0 0 0 1.0058 12.0490 1.4198 C 0 0 0 0 0 0 0.5209 12.9198 2.1392 O 0 0 0 0 0 0 2.0839 12.2703 0.4116 C 0 0 0 0 0 0 2.9732 11.2065 0.1192 C 0 0 0 0 0 0 4.0186 11.3469 -0.8121 C 0 0 0 0 0 0 4.1835 12.5867 -1.4710 C 0 0 0 0 0 0 3.3086 13.6522 -1.1944 C 0 0 0 0 0 0 2.2611 13.5076 -0.2643 C 0 0 0 0 0 0 1.1094 15.0102 -0.0217 Br 0 0 0 0 0 0 4.8187 10.2454 -1.0165 O 0 0 0 0 0 0 5.9131 10.3689 -1.9137 C 0 0 0 0 0 0 -0.0228 -0.4994 -0.0519 H 0 0 0 0 0 0 -0.7063 0.3862 -1.4170 H 0 0 0 0 0 0 1.0519 0.3307 -1.1796 H 0 0 0 0 0 0 0.2663 2.7349 -1.4631 H 0 0 0 0 0 0 -0.9654 3.7249 1.9251 H 0 0 0 0 0 0 -1.0047 6.0231 2.6800 H 0 0 0 0 0 0 0.9782 7.2692 -0.9663 H 0 0 0 0 0 0 1.0304 4.9373 -1.7225 H 0 0 0 0 0 0 0.5923 8.8196 0.7340 H 0 0 0 0 0 0 -1.3273 10.9157 2.1865 H 0 0 0 0 0 0 -0.1011 10.5739 3.4082 H 0 0 0 0 0 0 2.8770 10.2571 0.6254 H 0 0 0 0 0 0 4.9687 12.7468 -2.1938 H 0 0 0 0 0 0 3.4347 14.5947 -1.7069 H 0 0 0 0 0 0 6.4575 9.4252 -1.9492 H 0 0 0 0 0 0 5.5753 10.5923 -2.9265 H 0 0 0 0 0 0 6.6122 11.1400 -1.5868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03343041 > -12.1456 > 0.000123952 > 1 > ZINC03343041-3394 $$$$ ZINC03343924 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7074 1.0926 3.0019 C 0 0 0 0 0 0 -0.9815 0.9360 1.8046 C 0 0 0 0 0 0 -0.3073 2.0379 1.2465 C 0 0 0 0 0 0 -0.3357 3.2904 1.8886 C 0 0 0 0 0 0 -1.0581 3.4455 3.0885 C 0 0 0 0 0 0 -1.7614 2.3542 3.6453 C 0 0 0 0 0 0 -2.4570 2.5739 4.8640 N 0 0 0 0 0 0 -3.5137 1.9078 5.3549 C 0 0 0 0 0 0 -4.0851 0.9788 4.7830 O 0 0 0 0 0 0 -4.0353 2.3815 6.7135 C 0 0 0 0 0 0 -5.2107 1.6386 7.1356 N 0 0 0 0 0 0 -5.9363 1.7496 8.2614 C 0 0 0 0 0 0 -5.6196 2.6996 9.2571 C 0 0 0 0 0 0 -6.4039 2.7861 10.4243 C 0 0 0 0 0 0 -7.5047 1.9259 10.6006 C 0 0 0 0 0 0 -7.8234 0.9778 9.6104 C 0 0 0 0 0 0 -7.0414 0.8897 8.4440 C 0 0 0 0 0 0 -7.3516 -0.0245 7.4923 F 0 0 0 0 0 0 -8.4618 2.0359 12.0307 Cl 0 0 0 0 0 0 0.6036 1.8442 -0.2863 S 0 0 0 0 0 0 1.0217 0.4403 -0.4097 O 0 0 0 0 0 0 1.5773 2.9408 -0.3927 O 0 0 0 0 0 0 -0.6016 2.1221 -1.4908 N 0 0 0 0 0 0 -1.6254 1.1143 -1.7793 C 0 0 0 0 0 0 -2.9125 1.9118 -2.0019 C 0 0 0 0 0 0 -2.4156 3.2644 -2.5055 C 0 0 0 0 0 0 -1.1071 3.4731 -1.7411 C 0 0 0 0 0 0 -2.2086 0.2295 3.4159 H 0 0 0 0 0 0 -0.9340 -0.0248 1.3132 H 0 0 0 0 0 0 0.1995 4.1228 1.4550 H 0 0 0 0 0 0 -1.0721 4.4129 3.5693 H 0 0 0 0 0 0 -2.1576 3.3662 5.4085 H 0 0 0 0 0 0 -3.2457 2.2625 7.4568 H 0 0 0 0 0 0 -4.2821 3.4422 6.6518 H 0 0 0 0 0 0 -5.4880 0.9236 6.4641 H 0 0 0 0 0 0 -4.7793 3.3662 9.1381 H 0 0 0 0 0 0 -6.1619 3.5124 11.1863 H 0 0 0 0 0 0 -8.6663 0.3167 9.7418 H 0 0 0 0 0 0 -1.3333 0.5670 -2.6766 H 0 0 0 0 0 0 -1.7216 0.3946 -0.9660 H 0 0 0 0 0 0 -3.4360 2.0392 -1.0531 H 0 0 0 0 0 0 -3.5951 1.4240 -2.6985 H 0 0 0 0 0 0 -3.1335 4.0690 -2.3436 H 0 0 0 0 0 0 -2.2107 3.2075 -3.5756 H 0 0 0 0 0 0 -1.2920 3.9744 -0.7907 H 0 0 0 0 0 0 -0.3761 4.0607 -2.2988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03343924 > -2.50131 > 8.66003e-05 > 1 > ZINC03343924-3395 $$$$ ZINC03344720 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9233 0.0816 -0.7234 C 0 0 0 0 0 0 1.5425 0.4178 -1.2489 C 0 0 0 0 0 0 1.3551 0.7003 -2.6166 C 0 0 0 0 0 0 0.0737 1.0157 -3.1089 C 0 0 0 0 0 0 -1.0393 1.0505 -2.2337 C 0 0 0 0 0 0 -0.8431 0.7727 -0.8627 C 0 0 0 0 0 0 0.4389 0.4578 -0.3736 C 0 0 0 0 0 0 -2.3173 0.8213 0.3465 Br 0 0 0 0 0 0 -2.3664 1.3621 -2.6364 N 0 0 0 0 0 0 -2.8929 1.5642 -3.8556 C 0 0 0 0 0 0 -2.2565 1.5283 -4.9055 O 0 0 0 0 0 0 -4.3925 1.8708 -3.8991 C 0 0 0 0 0 0 -5.0148 1.4306 -2.6938 O 0 0 0 0 0 0 -6.3185 1.6791 -2.4945 C 0 0 0 0 0 0 -7.0300 2.3019 -3.2831 O 0 0 0 0 0 0 -6.8355 1.1344 -1.2185 C 0 0 0 0 0 0 -6.0885 0.4119 -0.3655 C 0 0 0 0 0 0 -6.6747 -0.1262 0.9241 C 0 0 0 0 0 0 -8.1565 0.2005 1.1679 C 0 0 0 0 0 0 -8.6760 -0.2101 2.2041 O 0 0 0 0 0 0 -8.8217 0.9325 0.2310 N 0 0 0 0 0 0 -8.1641 1.3995 -0.9311 N 0 0 0 0 0 0 -10.1920 1.3070 0.3434 C 0 0 0 0 0 0 -11.1899 0.3533 0.6521 C 0 0 0 0 0 0 -12.5442 0.7345 0.7193 C 0 0 0 0 0 0 -12.9144 2.0698 0.4707 C 0 0 0 0 0 0 -11.9292 3.0244 0.1544 C 0 0 0 0 0 0 -10.5744 2.6444 0.0872 C 0 0 0 0 0 0 3.5089 -0.4449 -1.4778 H 0 0 0 0 0 0 3.4554 0.9935 -0.4511 H 0 0 0 0 0 0 2.8624 -0.5567 0.1587 H 0 0 0 0 0 0 2.1937 0.6784 -3.2983 H 0 0 0 0 0 0 -0.0235 1.2293 -4.1622 H 0 0 0 0 0 0 0.5676 0.2485 0.6782 H 0 0 0 0 0 0 -3.0422 1.4008 -1.8858 H 0 0 0 0 0 0 -4.5226 2.9462 -4.0343 H 0 0 0 0 0 0 -4.8377 1.3694 -4.7604 H 0 0 0 0 0 0 -5.0524 0.1797 -0.5607 H 0 0 0 0 0 0 -6.5582 -1.2096 0.9353 H 0 0 0 0 0 0 -6.0956 0.2652 1.7603 H 0 0 0 0 0 0 -8.7204 1.8633 -1.6385 H 0 0 0 0 0 0 -10.9190 -0.6753 0.8433 H 0 0 0 0 0 0 -13.2979 0.0001 0.9637 H 0 0 0 0 0 0 -13.9536 2.3615 0.5251 H 0 0 0 0 0 0 -12.2124 4.0500 -0.0332 H 0 0 0 0 0 0 -9.8285 3.3901 -0.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03344720 > 2.72393 > 0.000102022 > 1 > ZINC03344720-3396 $$$$ ZINC03346297 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.6499 0.1483 -1.7702 C 0 0 0 0 0 0 6.6112 -0.3539 -2.7890 C 0 0 0 0 0 0 6.8699 -1.8353 -3.1346 C 0 0 0 0 0 0 5.1659 -0.0436 -2.3126 C 0 0 1 0 0 0 5.1424 1.0030 -2.0044 H 0 0 0 0 0 0 4.1088 -0.2314 -3.4086 C 0 0 0 0 0 0 3.7355 -1.3733 -3.6706 O 0 0 0 0 0 0 3.5981 0.8876 -3.9501 N 0 0 0 0 0 0 2.5563 1.0369 -4.9096 C 0 0 0 0 0 0 1.6545 0.0034 -5.2676 C 0 0 0 0 0 0 0.6377 0.2388 -6.2132 C 0 0 0 0 0 0 0.5040 1.5074 -6.8071 C 0 0 0 0 0 0 1.3841 2.5438 -6.4468 C 0 0 0 0 0 0 2.4020 2.3095 -5.5020 C 0 0 0 0 0 0 1.2120 4.1056 -7.1569 Cl 0 0 0 0 0 0 4.8493 -0.8616 -1.1422 N 0 0 1 0 0 0 3.7600 -0.2672 0.0408 S 0 0 0 0 0 0 4.1545 1.1201 0.3259 O 0 0 0 0 0 0 3.7106 -1.2770 1.1056 O 0 0 0 0 0 0 2.1764 -0.2604 -0.7948 C 0 0 0 0 0 0 1.5736 -1.4802 -1.1563 C 0 0 0 0 0 0 0.3587 -1.4696 -1.8703 C 0 0 0 0 0 0 -0.2492 -0.2462 -2.2167 C 0 0 0 0 0 0 0.3707 0.9805 -1.8556 C 0 0 0 0 0 0 1.5747 0.9675 -1.1285 C 0 0 0 0 0 0 -0.1793 2.1925 -2.2038 O 0 0 0 0 0 0 -1.1748 2.1188 -3.2183 C 0 0 0 0 0 0 -2.1429 0.9660 -2.9104 C 0 0 0 0 0 0 -1.4332 -0.2679 -2.9163 O 0 0 0 0 0 0 7.5224 1.2109 -1.5617 H 0 0 0 0 0 0 7.5641 -0.3831 -0.8212 H 0 0 0 0 0 0 8.6667 0.0062 -2.1370 H 0 0 0 0 0 0 6.7769 0.2144 -3.7061 H 0 0 0 0 0 0 6.2065 -2.1943 -3.9213 H 0 0 0 0 0 0 7.8902 -1.9793 -3.4908 H 0 0 0 0 0 0 6.7364 -2.4806 -2.2659 H 0 0 0 0 0 0 4.0281 1.7446 -3.6392 H 0 0 0 0 0 0 1.7080 -0.9798 -4.8249 H 0 0 0 0 0 0 -0.0433 -0.5573 -6.4773 H 0 0 0 0 0 0 -0.2760 1.6887 -7.5323 H 0 0 0 0 0 0 3.0634 3.1225 -5.2415 H 0 0 0 0 0 0 4.6012 -1.8103 -1.4204 H 0 0 0 0 0 0 2.0523 -2.4126 -0.8950 H 0 0 0 0 0 0 -0.1085 -2.4006 -2.1558 H 0 0 0 0 0 0 2.0498 1.8958 -0.8486 H 0 0 0 0 0 0 -1.7117 3.0667 -3.2555 H 0 0 0 0 0 0 -0.7020 1.9788 -4.1901 H 0 0 0 0 0 0 -2.6242 1.1119 -1.9423 H 0 0 0 0 0 0 -2.9324 0.9225 -3.6607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03346297 > 4_S_16_6_2_5 > -30.4166 > 6.89412e-05 > 1 > 4_S_16_6_2_5 > 16_S_17_4_42 > 4_S_16_6_2_5 > 16_S_17_4_42 > ZINC03346297-3397 $$$$ ZINC03346298 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.8630 0.8414 -0.9027 C 0 0 0 0 0 0 2.8897 0.6341 -1.9155 O 0 0 0 0 0 0 3.3035 0.0533 -3.0961 C 0 0 0 0 0 0 4.5804 -0.5343 -3.2813 C 0 0 0 0 0 0 4.9308 -1.1100 -4.5182 C 0 0 0 0 0 0 4.0144 -1.1073 -5.5848 C 0 0 0 0 0 0 2.7440 -0.5292 -5.4150 C 0 0 0 0 0 0 2.3897 0.0467 -4.1751 C 0 0 0 0 0 0 1.1097 0.6335 -4.0093 N 0 0 0 0 0 0 0.0626 0.0023 -3.4673 C 0 0 0 0 0 0 0.0220 -1.1770 -3.1164 O 0 0 0 0 0 0 -1.1554 0.9136 -3.3978 C 0 0 0 0 0 0 -0.6076 2.2604 -3.9102 C 0 0 2 0 0 0 -1.1339 2.5771 -4.8112 H 0 0 0 0 0 0 0.8265 1.9048 -4.3131 C 0 0 0 0 0 0 1.5672 2.7062 -4.8839 O 0 0 0 0 0 0 -0.5523 3.4055 -2.9678 N 0 0 1 0 0 0 -0.3629 3.0802 -1.6158 N 0 0 0 0 0 0 0.7442 3.4521 -0.9556 C 0 0 0 0 0 0 1.6950 3.9816 -1.5243 O 0 0 0 0 0 0 0.8014 3.2181 0.5608 C 0 0 0 0 0 0 -0.3880 2.4590 1.0889 C 0 0 0 0 0 0 -1.3953 2.9659 1.8712 C 0 0 0 0 0 0 -2.3133 1.9611 2.1278 N 0 0 0 0 0 0 -3.1409 2.0899 2.6923 H 0 0 0 0 0 0 -1.9265 0.7785 1.5334 C 0 0 0 0 0 0 -0.6961 1.0691 0.8747 C 0 0 0 0 0 0 -0.0732 0.0130 0.1714 C 0 0 0 0 0 0 -0.6571 -1.2685 0.1157 C 0 0 0 0 0 0 -1.8750 -1.5264 0.7732 C 0 0 0 0 0 0 -2.5135 -0.4973 1.4900 C 0 0 0 0 0 0 4.4472 -1.8132 -7.0975 Cl 0 0 0 0 0 0 4.2336 -0.1051 -0.5075 H 0 0 0 0 0 0 4.7009 1.4356 -1.2702 H 0 0 0 0 0 0 3.4147 1.3865 -0.0741 H 0 0 0 0 0 0 5.3115 -0.5595 -2.4887 H 0 0 0 0 0 0 5.9056 -1.5552 -4.6506 H 0 0 0 0 0 0 2.0473 -0.5294 -6.2401 H 0 0 0 0 0 0 -1.5520 0.9383 -2.3840 H 0 0 0 0 0 0 -1.9333 0.5249 -4.0545 H 0 0 0 0 0 0 0.2022 4.0370 -3.2524 H 0 0 0 0 0 0 -1.1309 2.6865 -1.0873 H 0 0 0 0 0 0 1.7209 2.6830 0.7924 H 0 0 0 0 0 0 0.8865 4.1900 1.0472 H 0 0 0 0 0 0 -1.5324 3.9657 2.2639 H 0 0 0 0 0 0 0.8621 0.1880 -0.3401 H 0 0 0 0 0 0 -0.1674 -2.0555 -0.4439 H 0 0 0 0 0 0 -2.3153 -2.5130 0.7250 H 0 0 0 0 0 0 -3.4464 -0.6913 1.9970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03346298 > 13_R_17_15_12_14 > 23.6403 > 0.000114076 > 1 > 13_R_17_15_12_14 > 17_S_18_13_41 > 13_R_17_15_12_14 > 17_S_18_13_41 > ZINC03346298-3398 $$$$ ZINC03346300 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.6741 4.3374 3.6477 C 0 0 0 0 0 0 -5.8629 3.5494 2.7893 O 0 0 0 0 0 0 -5.6164 2.2399 3.1466 C 0 0 0 0 0 0 -6.0085 1.6716 4.3847 C 0 0 0 0 0 0 -5.7017 0.3298 4.6844 C 0 0 0 0 0 0 -4.9991 -0.4601 3.7570 C 0 0 0 0 0 0 -4.6055 0.0902 2.5242 C 0 0 0 0 0 0 -4.9168 1.4336 2.2183 C 0 0 0 0 0 0 -4.5210 1.9851 0.9717 N 0 0 0 0 0 0 -5.3603 2.2378 -0.0388 C 0 0 0 0 0 0 -6.5502 1.9287 -0.1026 O 0 0 0 0 0 0 -4.6502 2.9733 -1.1646 C 0 0 0 0 0 0 -3.1790 2.9636 -0.7277 C 0 0 1 0 0 0 -2.7626 3.9722 -0.7237 H 0 0 0 0 0 0 -3.2802 2.4008 0.6984 C 0 0 0 0 0 0 -2.3040 2.3316 1.4510 O 0 0 0 0 0 0 -2.3349 2.0510 -1.5316 N 0 0 2 0 0 0 -0.9739 2.1617 -1.2248 N 0 0 0 0 0 0 -0.1106 2.7197 -2.0844 C 0 0 0 0 0 0 -0.4723 3.1654 -3.1722 O 0 0 0 0 0 0 1.3612 2.8218 -1.6636 C 0 0 0 0 0 0 1.6838 1.9357 -0.4893 C 0 0 0 0 0 0 1.7741 2.3208 0.8253 C 0 0 0 0 0 0 2.0526 1.2073 1.6000 N 0 0 0 0 0 0 2.1528 1.2359 2.6045 H 0 0 0 0 0 0 2.1634 0.0780 0.8164 C 0 0 0 0 0 0 1.9329 0.5182 -0.5197 C 0 0 0 0 0 0 1.9787 -0.4598 -1.5403 C 0 0 0 0 0 0 2.2451 -1.8126 -1.2429 C 0 0 0 0 0 0 2.4708 -2.2176 0.0870 C 0 0 0 0 0 0 2.4293 -1.2671 1.1241 C 0 0 0 0 0 0 -4.6201 -2.1000 4.1317 Cl 0 0 0 0 0 0 -6.8268 5.3181 3.1974 H 0 0 0 0 0 0 -7.6564 3.8860 3.7942 H 0 0 0 0 0 0 -6.1969 4.4906 4.6164 H 0 0 0 0 0 0 -6.5422 2.2448 5.1264 H 0 0 0 0 0 0 -6.0028 -0.0956 5.6302 H 0 0 0 0 0 0 -4.0660 -0.5234 1.8177 H 0 0 0 0 0 0 -5.0427 3.9874 -1.2408 H 0 0 0 0 0 0 -4.8159 2.4630 -2.1137 H 0 0 0 0 0 0 -2.4287 2.2728 -2.5242 H 0 0 0 0 0 0 -0.6350 1.8059 -0.3365 H 0 0 0 0 0 0 1.9821 2.5571 -2.5199 H 0 0 0 0 0 0 1.5806 3.8648 -1.4355 H 0 0 0 0 0 0 1.6506 3.2981 1.2746 H 0 0 0 0 0 0 1.8052 -0.1624 -2.5636 H 0 0 0 0 0 0 2.2757 -2.5434 -2.0394 H 0 0 0 0 0 0 2.6736 -3.2561 0.3096 H 0 0 0 0 0 0 2.5982 -1.5730 2.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03346300 > 13_S_17_15_12_14 > 26.0954 > 7.44352e-05 > 1 > 13_S_17_15_12_14 > 17_R_18_13_41 > 13_S_17_15_12_14 > 17_R_18_13_41 > ZINC03346300-3399 $$$$ ZINC03346625 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.3160 1.2414 -0.2468 C 0 0 0 0 0 0 0.3872 -0.2713 -0.3709 C 0 0 0 0 0 0 0.6865 -1.0417 0.7715 C 0 0 0 0 0 0 0.7597 -2.4444 0.6864 C 0 0 0 0 0 0 0.5343 -3.0942 -0.5475 C 0 0 0 0 0 0 0.2492 -2.3223 -1.6927 C 0 0 0 0 0 0 0.1547 -0.9129 -1.6118 C 0 0 0 0 0 0 -0.1160 -0.1081 -2.7499 N 0 0 0 0 0 0 -0.8319 -0.4045 -3.8451 C 0 0 0 0 0 0 -1.4044 -1.4745 -4.0461 O 0 0 0 0 0 0 -0.9187 0.6920 -4.8295 C 0 0 0 0 0 0 -1.5430 0.7475 -6.0456 C 0 0 0 0 0 0 -1.3049 2.0493 -6.5691 C 0 0 0 0 0 0 -0.5512 2.6984 -5.6331 C 0 0 0 0 0 0 -0.3074 1.8877 -4.5658 O 0 0 0 0 0 0 0.6373 -4.5863 -0.6638 C 0 0 0 0 0 0 1.1506 -5.0980 -1.6563 O 0 0 0 0 0 0 0.0578 -5.2489 0.3487 N 0 0 0 0 0 0 0.0040 -6.6398 0.5937 C 0 0 0 0 0 0 0.7575 -7.5498 -0.0326 N 0 0 0 0 0 0 0.5035 -8.8409 0.4296 C 0 0 0 0 0 0 -0.4321 -8.8991 1.4291 C 0 0 0 0 0 0 -1.0533 -7.3205 1.8265 S 0 0 0 0 0 0 -0.8781 -10.1581 2.0951 C 0 0 0 0 0 0 -0.4691 -11.4018 1.2779 C 0 0 0 0 0 0 0.9731 -11.2933 0.7298 C 0 0 0 0 0 0 1.1878 -10.0411 -0.1507 C 0 0 0 0 0 0 1.0950 1.7101 -0.8485 H 0 0 0 0 0 0 -0.6545 1.6070 -0.5842 H 0 0 0 0 0 0 0.4515 1.5635 0.7859 H 0 0 0 0 0 0 0.8704 -0.5595 1.7209 H 0 0 0 0 0 0 1.0141 -3.0128 1.5696 H 0 0 0 0 0 0 0.1093 -2.8336 -2.6356 H 0 0 0 0 0 0 0.2074 0.8454 -2.7210 H 0 0 0 0 0 0 -2.1009 -0.0626 -6.4937 H 0 0 0 0 0 0 -1.6419 2.4573 -7.5113 H 0 0 0 0 0 0 -0.1242 3.6895 -5.5707 H 0 0 0 0 0 0 -0.4275 -4.6692 1.0107 H 0 0 0 0 0 0 -0.4260 -10.2101 3.0861 H 0 0 0 0 0 0 -1.9580 -10.1460 2.2467 H 0 0 0 0 0 0 -0.5887 -12.3032 1.8800 H 0 0 0 0 0 0 -1.1496 -11.5078 0.4316 H 0 0 0 0 0 0 1.6544 -11.2400 1.5800 H 0 0 0 0 0 0 1.2471 -12.1913 0.1757 H 0 0 0 0 0 0 2.2538 -9.8520 -0.2815 H 0 0 0 0 0 0 0.7887 -10.2294 -1.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03346625 > 1.00426 > 8.69802e-05 > 1 > ZINC03346625-3400 $$$$ ZINC03346764 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.3550 8.8201 1.4131 C 0 0 0 0 0 0 6.0713 8.0626 1.6973 C 0 0 0 0 0 0 5.6341 7.0621 0.8054 C 0 0 0 0 0 0 4.4454 6.3509 1.0579 C 0 0 0 0 0 0 3.6786 6.6259 2.2155 C 0 0 0 0 0 0 4.1149 7.6374 3.0976 C 0 0 0 0 0 0 5.3037 8.3502 2.8474 C 0 0 0 0 0 0 5.7990 9.5739 3.9621 Cl 0 0 0 0 0 0 2.4577 5.9644 2.5275 N 0 0 0 0 0 0 2.0038 4.7749 2.0976 C 0 0 0 0 0 0 2.6223 4.0261 1.3412 O 0 0 0 0 0 0 0.6268 4.3650 2.6295 C 0 0 0 0 0 0 0.2883 3.0038 2.2129 N 0 0 0 0 0 0 -0.4595 2.7103 1.1491 C 0 0 0 0 0 0 -0.9411 3.5044 0.3419 O 0 0 0 0 0 0 -0.6727 1.2006 1.0996 C 0 0 2 0 0 0 0.0211 0.8518 2.3271 N 0 0 0 0 0 0 0.5380 1.9148 2.9477 C 0 0 0 0 0 0 1.1227 1.8812 4.0262 O 0 0 0 0 0 0 0.0312 0.5888 -0.1284 C 0 0 0 0 0 0 -2.1785 0.8489 1.1701 C 0 0 0 0 0 0 -2.4816 -0.6383 1.4244 C 0 0 0 0 0 0 -3.9722 -0.9028 1.5012 C 0 0 0 0 0 0 -4.6349 -0.8711 2.7462 C 0 0 0 0 0 0 -6.0210 -1.1112 2.8153 C 0 0 0 0 0 0 -6.7491 -1.3821 1.6406 C 0 0 0 0 0 0 -6.0906 -1.4119 0.3961 C 0 0 0 0 0 0 -4.7045 -1.1721 0.3260 C 0 0 0 0 0 0 7.1512 9.8865 1.3121 H 0 0 0 0 0 0 8.0647 8.6818 2.2293 H 0 0 0 0 0 0 7.8276 8.4772 0.4926 H 0 0 0 0 0 0 6.2058 6.8328 -0.0822 H 0 0 0 0 0 0 4.1381 5.6020 0.3427 H 0 0 0 0 0 0 3.5465 7.8755 3.9842 H 0 0 0 0 0 0 1.8724 6.4273 3.2037 H 0 0 0 0 0 0 -0.1193 5.0733 2.2654 H 0 0 0 0 0 0 0.6227 4.4390 3.7182 H 0 0 0 0 0 0 0.0988 -0.0834 2.6915 H 0 0 0 0 0 0 0.0946 -0.4968 -0.0614 H 0 0 0 0 0 0 1.0492 0.9676 -0.2383 H 0 0 0 0 0 0 -0.5033 0.8346 -1.0472 H 0 0 0 0 0 0 -2.6578 1.4406 1.9526 H 0 0 0 0 0 0 -2.6598 1.1568 0.2399 H 0 0 0 0 0 0 -2.0574 -1.2556 0.6321 H 0 0 0 0 0 0 -2.0185 -0.9715 2.3536 H 0 0 0 0 0 0 -4.0848 -0.6612 3.6521 H 0 0 0 0 0 0 -6.5264 -1.0868 3.7699 H 0 0 0 0 0 0 -7.8125 -1.5657 1.6939 H 0 0 0 0 0 0 -6.6492 -1.6175 -0.5055 H 0 0 0 0 0 0 -4.2073 -1.1932 -0.6332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03346764 > 16_S_17_14_21_20 > -29.9385 > 9.51961e-05 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03346764-3401 $$$$ ZINC03346766 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9239 -1.6875 0.1620 C 0 0 0 0 0 0 0.1312 -0.5994 0.0906 C 0 0 0 0 0 0 -0.1601 0.6199 -0.5547 C 0 0 0 0 0 0 0.8095 1.6383 -0.6270 C 0 0 0 0 0 0 2.0865 1.4538 -0.0448 C 0 0 0 0 0 0 2.3761 0.2263 0.5883 C 0 0 0 0 0 0 1.4079 -0.7941 0.6620 C 0 0 0 0 0 0 1.8091 -2.2759 1.4548 Cl 0 0 0 0 0 0 3.1233 2.4275 -0.0951 N 0 0 0 0 0 0 3.0325 3.7532 -0.2948 C 0 0 0 0 0 0 1.9742 4.3626 -0.4500 O 0 0 0 0 0 0 4.3644 4.5102 -0.3007 C 0 0 0 0 0 0 4.1478 5.9513 -0.4313 N 0 0 0 0 0 0 4.0827 6.7929 0.6003 C 0 0 0 0 0 0 4.1486 6.5035 1.7945 O 0 0 0 0 0 0 3.9505 8.2159 0.0670 C 0 0 1 0 0 0 4.0354 7.9150 -1.3514 N 0 0 0 0 0 0 4.1713 6.6094 -1.5954 C 0 0 0 0 0 0 4.3168 6.1168 -2.7099 O 0 0 0 0 0 0 2.5735 8.8092 0.4267 C 0 0 0 0 0 0 5.1308 9.0988 0.5396 C 0 0 0 0 0 0 5.2489 10.4548 -0.1786 C 0 0 0 0 0 0 6.4364 11.2535 0.3211 C 0 0 0 0 0 0 6.2995 12.0986 1.4422 C 0 0 0 0 0 0 7.4042 12.8363 1.9105 C 0 0 0 0 0 0 8.6491 12.7307 1.2605 C 0 0 0 0 0 0 8.7893 11.8860 0.1424 C 0 0 0 0 0 0 7.6852 11.1478 -0.3265 C 0 0 0 0 0 0 -1.1485 -1.9293 1.2013 H 0 0 0 0 0 0 -1.8512 -1.3795 -0.3212 H 0 0 0 0 0 0 -0.5690 -2.5924 -0.3321 H 0 0 0 0 0 0 -1.1296 0.7839 -1.0022 H 0 0 0 0 0 0 0.5513 2.5520 -1.1421 H 0 0 0 0 0 0 3.3443 0.0532 1.0337 H 0 0 0 0 0 0 4.0512 2.0855 0.0951 H 0 0 0 0 0 0 4.9085 4.2897 0.6192 H 0 0 0 0 0 0 4.9794 4.1415 -1.1233 H 0 0 0 0 0 0 4.0127 8.6064 -2.0828 H 0 0 0 0 0 0 2.5191 9.0533 1.4886 H 0 0 0 0 0 0 2.3641 9.7194 -0.1345 H 0 0 0 0 0 0 1.7654 8.1054 0.2174 H 0 0 0 0 0 0 5.0387 9.2711 1.6136 H 0 0 0 0 0 0 6.0695 8.5556 0.4138 H 0 0 0 0 0 0 5.3505 10.3122 -1.2547 H 0 0 0 0 0 0 4.3439 11.0450 -0.0318 H 0 0 0 0 0 0 5.3487 12.1826 1.9487 H 0 0 0 0 0 0 7.2967 13.4826 2.7696 H 0 0 0 0 0 0 9.4963 13.2965 1.6204 H 0 0 0 0 0 0 9.7447 11.8038 -0.3553 H 0 0 0 0 0 0 7.8027 10.5000 -1.1833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03346766 > 16_R_17_14_21_20 > -29.944 > 9.27079e-05 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03346766-3402 $$$$ ZINC03347834 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.0387 -1.6687 -1.9630 C 0 0 0 0 0 0 1.9046 -1.5782 -0.4350 C 0 0 0 0 0 0 1.3608 -0.2969 -0.0010 N 0 0 0 0 0 0 0.0965 0.0314 0.3594 C 0 0 0 0 0 0 -0.0090 1.3064 0.7516 N 0 0 0 0 0 0 1.2426 1.8549 0.6236 N 0 0 0 0 0 0 2.0189 0.8670 0.1802 C 0 0 0 0 0 0 3.7421 1.0259 -0.1389 S 0 0 0 0 0 0 3.9211 2.8000 0.2152 C 0 0 0 0 0 0 5.3570 3.2112 -0.0113 C 0 0 0 0 0 0 5.6657 3.6133 -1.2404 N 0 0 0 0 0 0 6.9416 3.9086 -1.3479 C 0 0 0 0 0 0 7.8865 3.8379 -0.4366 N 0 0 0 0 0 0 7.4157 3.4174 0.7288 C 0 0 0 0 0 0 6.1748 3.0892 1.0307 N 0 0 0 0 0 0 8.2795 3.2989 1.7910 N 0 0 0 0 0 0 9.5580 3.6547 2.0316 C 0 0 0 0 0 0 10.5674 3.4749 1.0591 C 0 0 0 0 0 0 11.9012 3.8274 1.3369 C 0 0 0 0 0 0 12.2413 4.3566 2.5948 C 0 0 0 0 0 0 11.2454 4.5306 3.5737 C 0 0 0 0 0 0 9.9058 4.1805 3.3010 C 0 0 0 0 0 0 8.8537 4.3835 4.3789 C 0 0 0 0 0 0 7.3342 4.3390 -2.5745 N 0 0 0 0 0 0 -1.0504 -0.8782 0.3843 C 0 0 0 0 0 0 -1.3758 -1.9141 -0.4568 C 0 0 0 0 0 0 -2.5858 -2.5763 -0.0921 C 0 0 0 0 0 0 -3.1710 -2.0368 1.0231 C 0 0 0 0 0 0 -2.2464 -0.6969 1.6463 S 0 0 0 0 0 0 1.0843 -1.5102 -2.4645 H 0 0 0 0 0 0 2.7379 -0.9227 -2.3429 H 0 0 0 0 0 0 2.4131 -2.6483 -2.2616 H 0 0 0 0 0 0 2.8796 -1.7186 0.0333 H 0 0 0 0 0 0 1.2784 -2.3836 -0.0528 H 0 0 0 0 0 0 3.2620 3.3794 -0.4327 H 0 0 0 0 0 0 3.6337 3.0074 1.2467 H 0 0 0 0 0 0 7.7643 3.0699 2.6221 H 0 0 0 0 0 0 10.3261 3.0632 0.0901 H 0 0 0 0 0 0 12.6616 3.6890 0.5827 H 0 0 0 0 0 0 13.2650 4.6277 2.8091 H 0 0 0 0 0 0 11.5176 4.9363 4.5370 H 0 0 0 0 0 0 8.4435 3.4241 4.6946 H 0 0 0 0 0 0 9.2715 4.8768 5.2565 H 0 0 0 0 0 0 8.0398 5.0046 4.0032 H 0 0 0 0 0 0 6.7017 4.1689 -3.3375 H 0 0 0 0 0 0 8.3242 4.3505 -2.7518 H 0 0 0 0 0 0 -0.8007 -2.2162 -1.3182 H 0 0 0 0 0 0 -2.9796 -3.4108 -0.6550 H 0 0 0 0 0 0 -4.0866 -2.3337 1.5154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03347834 > -212.713 > 8.33487e-05 > 1 > ZINC03347834-3403 $$$$ ZINC03348945 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.8016 3.9884 1.5647 C 0 0 0 0 0 0 1.2642 3.5937 0.1482 C 0 0 0 0 0 0 2.6852 4.1623 -0.0566 C 0 0 0 0 0 0 0.3404 4.2534 -0.8944 C 0 0 0 0 0 0 1.2023 2.0631 -0.0059 C 0 0 0 0 0 0 -0.0335 1.3963 0.1582 C 0 0 0 0 0 0 -0.1293 -0.0016 0.0201 C 0 0 0 0 0 0 1.0105 -0.7797 -0.2806 C 0 0 0 0 0 0 2.2453 -0.1146 -0.4549 C 0 0 0 0 0 0 2.3424 1.2842 -0.3183 C 0 0 0 0 0 0 0.9230 -2.2533 -0.4233 C 0 0 0 0 0 0 -0.2595 -2.9908 -1.3430 S 0 0 0 0 0 0 1.8815 -2.8978 0.2866 N 0 0 0 0 0 0 2.0399 -4.3491 0.3459 C 0 0 0 0 0 0 3.2329 -4.7358 1.2299 C 0 0 0 0 0 0 3.4173 -6.2390 1.3066 C 0 0 0 0 0 0 2.7689 -6.9806 2.3187 C 0 0 0 0 0 0 2.9368 -8.3782 2.3873 C 0 0 0 0 0 0 3.7488 -9.0304 1.4405 C 0 0 0 0 0 0 4.4007 -8.2987 0.4294 C 0 0 0 0 0 0 4.2322 -6.9009 0.3618 C 0 0 0 0 0 0 3.9731 -10.8034 1.5535 S 0 0 0 0 0 0 2.6703 -11.4716 1.4492 O 0 0 0 0 0 0 5.1037 -11.1911 0.6999 O 0 0 0 0 0 0 4.5021 -11.0160 3.1543 N 0 0 0 0 0 0 1.4255 3.5196 2.3265 H 0 0 0 0 0 0 0.8549 5.0670 1.7156 H 0 0 0 0 0 0 -0.2286 3.6907 1.7594 H 0 0 0 0 0 0 3.0645 3.9491 -1.0568 H 0 0 0 0 0 0 2.6981 5.2464 0.0615 H 0 0 0 0 0 0 3.3909 3.7560 0.6688 H 0 0 0 0 0 0 -0.7017 3.9612 -0.7648 H 0 0 0 0 0 0 0.3770 5.3412 -0.8293 H 0 0 0 0 0 0 0.6316 3.9757 -1.9082 H 0 0 0 0 0 0 -0.9284 1.9548 0.3888 H 0 0 0 0 0 0 -1.0906 -0.4789 0.1494 H 0 0 0 0 0 0 3.1314 -0.6760 -0.7137 H 0 0 0 0 0 0 3.3102 1.7366 -0.4678 H 0 0 0 0 0 0 2.5069 -2.3224 0.8295 H 0 0 0 0 0 0 1.1257 -4.7990 0.7375 H 0 0 0 0 0 0 2.1821 -4.7415 -0.6627 H 0 0 0 0 0 0 4.1492 -4.2864 0.8445 H 0 0 0 0 0 0 3.0970 -4.3441 2.2390 H 0 0 0 0 0 0 2.1387 -6.4847 3.0434 H 0 0 0 0 0 0 2.4467 -8.9599 3.1549 H 0 0 0 0 0 0 5.0220 -8.8137 -0.2892 H 0 0 0 0 0 0 4.7287 -6.3432 -0.4197 H 0 0 0 0 0 0 4.4092 -12.0025 3.3858 H 0 0 0 0 0 0 5.4750 -10.7248 3.2133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC03348945 > -16.7554 > 7.17389e-05 > 1 > ZINC03348945-3404 $$$$ ZINC03349489 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.6617 2.0162 -1.6589 C 0 0 0 0 0 0 2.4988 1.1739 -0.6727 C 0 0 0 0 0 0 3.6961 2.0254 -0.2063 C 0 0 0 0 0 0 3.0481 -0.0677 -1.4063 C 0 0 0 0 0 0 1.6663 0.7773 0.5823 C 0 0 0 0 0 0 0.4198 -0.0820 0.3247 C 0 0 0 0 0 0 0.5384 -1.2994 0.2094 O 0 0 0 0 0 0 -0.7479 0.5801 0.2767 N 0 0 0 0 0 0 -2.0688 0.1121 0.0486 C 0 0 0 0 0 0 -2.3980 -1.2315 -0.2605 C 0 0 0 0 0 0 -3.7394 -1.6002 -0.4716 C 0 0 0 0 0 0 -4.7492 -0.6274 -0.3723 C 0 0 0 0 0 0 -4.4346 0.7101 -0.0753 C 0 0 0 0 0 0 -3.0869 1.0911 0.1349 C 0 0 0 0 0 0 -2.6918 2.3822 0.4273 O 0 0 0 0 0 0 -3.6863 3.3963 0.4675 C 0 0 0 0 0 0 -6.4641 -1.0814 -0.6057 S 0 0 0 0 0 0 -7.1613 0.0128 -1.2955 O 0 0 0 0 0 0 -6.5614 -2.4731 -1.0679 O 0 0 0 0 0 0 -7.1107 -1.0621 0.9926 N 0 0 0 0 0 0 -6.6433 -1.6323 2.1170 C 0 0 0 0 0 0 -5.8126 -2.7747 2.0848 C 0 0 0 0 0 0 -5.3354 -3.3408 3.2827 C 0 0 0 0 0 0 -5.6908 -2.7746 4.5208 C 0 0 0 0 0 0 -6.5283 -1.6444 4.5603 C 0 0 0 0 0 0 -7.0058 -1.0772 3.3627 C 0 0 0 0 0 0 -5.1059 -3.4663 5.9876 Cl 0 0 0 0 0 0 1.2461 2.9021 -1.1775 H 0 0 0 0 0 0 2.2665 2.3573 -2.5002 H 0 0 0 0 0 0 0.8308 1.4470 -2.0778 H 0 0 0 0 0 0 4.3341 1.4717 0.4839 H 0 0 0 0 0 0 4.3199 2.3342 -1.0462 H 0 0 0 0 0 0 3.3697 2.9313 0.3059 H 0 0 0 0 0 0 2.2495 -0.6811 -1.8255 H 0 0 0 0 0 0 3.7017 0.2122 -2.2333 H 0 0 0 0 0 0 3.6252 -0.7043 -0.7343 H 0 0 0 0 0 0 1.3688 1.6731 1.1289 H 0 0 0 0 0 0 2.2990 0.2167 1.2721 H 0 0 0 0 0 0 -0.6955 1.5776 0.4193 H 0 0 0 0 0 0 -1.6444 -1.9992 -0.3453 H 0 0 0 0 0 0 -3.9960 -2.6227 -0.7084 H 0 0 0 0 0 0 -5.2497 1.4146 -0.0171 H 0 0 0 0 0 0 -3.2145 4.3551 0.6825 H 0 0 0 0 0 0 -4.2004 3.4905 -0.4902 H 0 0 0 0 0 0 -4.4181 3.2066 1.2540 H 0 0 0 0 0 0 -7.8626 -0.4010 1.0961 H 0 0 0 0 0 0 -5.5429 -3.2406 1.1487 H 0 0 0 0 0 0 -4.7006 -4.2141 3.2526 H 0 0 0 0 0 0 -6.8040 -1.2145 5.5119 H 0 0 0 0 0 0 -7.6470 -0.2093 3.4144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03349489 > -21.4299 > 6.43288e-05 > 1 > ZINC03349489-3405 $$$$ ZINC03349776 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1898 2.4532 -0.9309 C 0 0 0 0 0 0 -3.8955 2.0736 -0.2247 C 0 0 0 0 0 0 -3.8769 1.0814 0.4982 O 0 0 0 0 0 0 -2.8489 2.8868 -0.4481 N 0 0 0 0 0 0 -1.5185 2.8157 0.0528 C 0 0 0 0 0 0 -0.9669 1.6728 0.6762 C 0 0 0 0 0 0 0.3634 1.6835 1.1344 C 0 0 0 0 0 0 1.1738 2.8328 0.9724 C 0 0 0 0 0 0 0.6317 3.9715 0.3375 C 0 0 0 0 0 0 -0.7088 3.9573 -0.1175 C 0 0 0 0 0 0 1.5070 5.0823 0.2090 N 0 0 0 0 0 0 1.3458 6.2725 -0.3902 C 0 0 0 0 0 0 0.3260 6.6335 -0.9747 O 0 0 0 0 0 0 2.5450 7.2221 -0.3212 C 0 0 0 0 0 0 3.6222 6.5910 0.3718 O 0 0 0 0 0 0 4.7961 7.2930 0.5329 C 0 0 0 0 0 0 5.0098 8.6118 0.0579 C 0 0 0 0 0 0 6.2467 9.2528 0.2695 C 0 0 0 0 0 0 7.2803 8.5869 0.9551 C 0 0 0 0 0 0 7.0759 7.2785 1.4295 C 0 0 0 0 0 0 5.8401 6.6387 1.2179 C 0 0 0 0 0 0 8.4696 6.3745 2.3565 Br 0 0 0 0 0 0 2.4853 2.9170 1.3980 O 0 0 0 0 0 0 3.0532 1.7904 2.0505 C 0 0 0 0 0 0 -5.0466 2.4716 -2.0112 H 0 0 0 0 0 0 -5.9718 1.7274 -0.7050 H 0 0 0 0 0 0 -5.5325 3.4340 -0.6018 H 0 0 0 0 0 0 -3.0463 3.6879 -1.0264 H 0 0 0 0 0 0 -1.5412 0.7691 0.8124 H 0 0 0 0 0 0 0.7365 0.7886 1.6072 H 0 0 0 0 0 0 -1.1368 4.8231 -0.5967 H 0 0 0 0 0 0 2.4195 4.9475 0.6255 H 0 0 0 0 0 0 2.8406 7.4812 -1.3389 H 0 0 0 0 0 0 2.2360 8.1328 0.1940 H 0 0 0 0 0 0 4.2423 9.1557 -0.4722 H 0 0 0 0 0 0 6.4033 10.2577 -0.0950 H 0 0 0 0 0 0 8.2296 9.0759 1.1188 H 0 0 0 0 0 0 5.6936 5.6342 1.5861 H 0 0 0 0 0 0 2.5117 1.5436 2.9647 H 0 0 0 0 0 0 3.0742 0.9185 1.3952 H 0 0 0 0 0 0 4.0823 2.0169 2.3290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03349776 > -3.29744 > 5.75124e-05 > 1 > ZINC03349776-3406 $$$$ ZINC03350131 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 12.0740 5.6344 -0.3429 C 0 0 0 0 0 0 11.9626 4.4854 0.4839 O 0 0 0 0 0 0 10.8579 3.6776 0.3274 C 0 0 0 0 0 0 10.7689 2.5487 1.1641 C 0 0 0 0 0 0 9.6747 1.6670 1.0738 C 0 0 0 0 0 0 8.6379 1.9000 0.1447 C 0 0 0 0 0 0 8.7292 3.0281 -0.7006 C 0 0 0 0 0 0 9.8240 3.9102 -0.6121 C 0 0 0 0 0 0 7.4946 0.9732 0.0396 C 0 0 0 0 0 0 7.6479 -0.3598 0.1548 C 0 0 0 0 0 0 6.2673 1.5943 -0.1323 N 0 0 0 0 0 0 5.0631 0.9051 -0.2033 N 0 0 0 0 0 0 3.9061 1.5736 -0.2413 C 0 0 0 0 0 0 3.8620 2.8045 -0.2187 O 0 0 0 0 0 0 2.6315 0.7385 -0.3158 C 0 0 0 0 0 0 1.3490 1.5940 -0.2541 C 0 0 0 0 0 0 0.0714 0.7571 -0.2571 C 0 0 0 0 0 0 0.1386 -0.4649 -0.3726 O 0 0 0 0 0 0 -1.0691 1.4515 -0.1222 N 0 0 0 0 0 0 -2.4202 1.0053 -0.0747 C 0 0 0 0 0 0 -2.8317 -0.3203 -0.3620 C 0 0 0 0 0 0 -4.1939 -0.6732 -0.2978 C 0 0 0 0 0 0 -5.1594 0.2900 0.0485 C 0 0 0 0 0 0 -4.7602 1.6102 0.3280 C 0 0 0 0 0 0 -3.3996 1.9675 0.2651 C 0 0 0 0 0 0 -2.9430 3.6001 0.6087 Cl 0 0 0 0 0 0 12.1244 5.3627 -1.3981 H 0 0 0 0 0 0 11.2416 6.3215 -0.1848 H 0 0 0 0 0 0 12.9921 6.1674 -0.0960 H 0 0 0 0 0 0 11.5506 2.3593 1.8848 H 0 0 0 0 0 0 9.6309 0.8144 1.7350 H 0 0 0 0 0 0 7.9614 3.2179 -1.4363 H 0 0 0 0 0 0 9.8478 4.7565 -1.2808 H 0 0 0 0 0 0 8.6264 -0.7945 0.3002 H 0 0 0 0 0 0 6.8187 -1.0475 0.1047 H 0 0 0 0 0 0 6.1819 2.6053 -0.0826 H 0 0 0 0 0 0 5.1271 -0.1011 -0.2254 H 0 0 0 0 0 0 2.6400 0.0228 0.5075 H 0 0 0 0 0 0 2.6486 0.1602 -1.2405 H 0 0 0 0 0 0 1.3196 2.2777 -1.1037 H 0 0 0 0 0 0 1.3588 2.2080 0.6478 H 0 0 0 0 0 0 -0.9602 2.4475 0.0028 H 0 0 0 0 0 0 -2.1258 -1.0877 -0.6395 H 0 0 0 0 0 0 -4.4959 -1.6875 -0.5172 H 0 0 0 0 0 0 -6.2040 0.0176 0.0972 H 0 0 0 0 0 0 -5.4984 2.3534 0.5911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03350131 > -29.2198 > 0.000122078 > 1 > ZINC03350131-3407 $$$$ ZINC03350555 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.7677 7.7907 -0.6730 C 0 0 0 0 0 0 -5.7701 8.8155 0.4458 C 0 0 0 0 0 0 -6.5902 8.7140 1.5034 C 0 0 0 0 0 0 -4.7956 9.9679 0.2970 C 0 0 0 0 0 0 -3.4269 9.4743 0.2174 N 0 0 0 0 0 0 -2.3273 10.2471 0.0462 C 0 0 0 0 0 0 -2.2905 11.9004 -0.0988 S 0 0 0 0 0 0 -1.1881 9.5159 -0.0007 N 0 0 0 0 0 0 -1.1095 8.1594 0.0968 N 0 0 0 0 0 0 0.0637 7.6393 0.0237 C 0 0 0 0 0 0 0.2863 6.1872 0.1131 C 0 0 0 0 0 0 -0.7851 5.2835 0.2911 C 0 0 0 0 0 0 -0.5395 3.9011 0.3738 C 0 0 0 0 0 0 0.7772 3.4066 0.2934 C 0 0 0 0 0 0 1.8612 4.2937 0.0935 C 0 0 0 0 0 0 1.6025 5.6854 0.0120 C 0 0 0 0 0 0 3.1200 3.7394 -0.0179 O 0 0 0 0 0 0 4.2399 4.6082 -0.0955 C 0 0 0 0 0 0 0.9862 2.0527 0.3560 O 0 0 0 0 0 0 1.4813 1.5089 1.4903 C 0 0 0 0 0 0 1.7123 2.1250 2.5341 O 0 0 0 0 0 0 1.7086 0.0700 1.3662 C 0 0 0 0 0 0 2.1968 -0.8297 2.2755 C 0 0 0 0 0 0 2.2089 -2.0990 1.6318 C 0 0 0 0 0 0 1.7259 -1.8849 0.3724 C 0 0 0 0 0 0 1.4158 -0.5713 0.1945 O 0 0 0 0 0 0 -4.8041 7.2853 -0.7373 H 0 0 0 0 0 0 -6.5357 7.0318 -0.5205 H 0 0 0 0 0 0 -5.9611 8.2786 -1.6288 H 0 0 0 0 0 0 -7.2843 7.8922 1.6019 H 0 0 0 0 0 0 -6.5811 9.4536 2.2911 H 0 0 0 0 0 0 -4.8895 10.6549 1.1398 H 0 0 0 0 0 0 -5.0406 10.5282 -0.6068 H 0 0 0 0 0 0 -3.2709 8.4802 0.2947 H 0 0 0 0 0 0 -0.3188 10.0163 -0.1241 H 0 0 0 0 0 0 0.9382 8.2791 -0.1096 H 0 0 0 0 0 0 -1.8022 5.6414 0.3650 H 0 0 0 0 0 0 -1.3636 3.2156 0.5071 H 0 0 0 0 0 0 2.4093 6.3865 -0.1351 H 0 0 0 0 0 0 4.2154 5.2099 -1.0049 H 0 0 0 0 0 0 4.2974 5.2648 0.7738 H 0 0 0 0 0 0 5.1534 4.0140 -0.1193 H 0 0 0 0 0 0 2.5067 -0.5911 3.2829 H 0 0 0 0 0 0 2.5303 -3.0473 2.0380 H 0 0 0 0 0 0 1.5457 -2.5219 -0.4820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC03350555 > 5.17883 > 6.71739e-05 > 1 > ZINC03350555-3408 $$$$ ZINC03351869 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.0333 2.9091 -1.4896 C 0 0 0 0 0 0 2.6982 3.8535 -0.5364 C 0 0 0 0 0 0 3.0545 5.1773 -0.6918 C 0 0 0 0 0 0 3.6324 5.5951 0.5690 C 0 0 0 0 0 0 4.1403 6.8060 1.1074 C 0 0 0 0 0 0 4.6807 6.8684 2.4065 C 0 0 0 0 0 0 4.7163 5.7212 3.2182 C 0 0 0 0 0 0 4.2006 4.5090 2.7293 C 0 0 0 0 0 0 3.6634 4.4583 1.4317 C 0 0 0 0 0 0 3.0841 3.4311 0.7238 N 0 0 0 0 0 0 2.9317 2.4948 1.0678 H 0 0 0 0 0 0 2.8122 5.9297 -1.9253 C 0 0 0 0 0 0 1.8977 5.7051 -2.7177 O 0 0 0 0 0 0 3.8157 7.0235 -2.2809 C 0 0 0 0 0 0 5.4892 6.3289 -2.4844 S 0 0 0 0 0 0 6.3355 7.3507 -1.3319 C 0 0 0 0 0 0 6.1223 8.6561 -1.1420 N 0 0 0 0 0 0 7.0220 9.0527 -0.1553 N 0 0 0 0 0 0 7.7196 7.9589 0.1746 C 0 0 0 0 0 0 7.3063 6.8947 -0.5304 N 0 0 0 0 0 0 7.7785 5.5660 -0.4541 N 0 0 0 0 0 0 8.8471 7.9251 1.1602 C 0 0 0 0 0 0 8.4543 7.3879 2.5262 C 0 0 0 0 0 0 8.6656 6.0288 2.8465 C 0 0 0 0 0 0 8.3254 5.5400 4.1231 C 0 0 0 0 0 0 7.7753 6.4082 5.0860 C 0 0 0 0 0 0 7.5597 7.7632 4.7679 C 0 0 0 0 0 0 7.8987 8.2530 3.4923 C 0 0 0 0 0 0 7.6969 9.5595 3.2042 F 0 0 0 0 0 0 1.0106 3.2267 -1.6967 H 0 0 0 0 0 0 2.5680 2.8751 -2.4396 H 0 0 0 0 0 0 1.9940 1.8942 -1.0939 H 0 0 0 0 0 0 4.1214 7.7180 0.5324 H 0 0 0 0 0 0 5.0655 7.8079 2.7812 H 0 0 0 0 0 0 5.1279 5.7769 4.2160 H 0 0 0 0 0 0 4.2097 3.6284 3.3531 H 0 0 0 0 0 0 3.5172 7.4841 -3.2223 H 0 0 0 0 0 0 3.7797 7.8089 -1.5309 H 0 0 0 0 0 0 7.2025 5.0990 0.2336 H 0 0 0 0 0 0 7.5675 5.1381 -1.3461 H 0 0 0 0 0 0 9.6607 7.3286 0.7475 H 0 0 0 0 0 0 9.2411 8.9359 1.2718 H 0 0 0 0 0 0 9.0931 5.3574 2.1158 H 0 0 0 0 0 0 8.4892 4.4993 4.3646 H 0 0 0 0 0 0 7.5164 6.0362 6.0667 H 0 0 0 0 0 0 7.1370 8.4343 5.5009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03351869 > 20.7843 > 0.000118476 > 1 > ZINC03351869-3409 $$$$ ZINC03352275 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.7725 0.1625 2.6218 C 0 0 0 0 0 0 -0.0426 1.2804 2.3646 C 0 0 0 0 0 0 -0.2936 1.6736 1.0357 C 0 0 0 0 0 0 0.2583 0.9657 -0.0487 C 0 0 0 0 0 0 1.0751 -0.1530 0.2216 C 0 0 0 0 0 0 1.3346 -0.5584 1.5509 C 0 0 0 0 0 0 1.5924 -0.8126 -0.9079 C 0 0 0 0 0 0 1.3329 -0.4141 -2.1608 N 0 0 0 0 0 0 0.5526 0.6498 -2.2886 C 0 0 0 0 0 0 0.0065 1.3552 -1.3074 N 0 0 0 0 0 0 2.6426 -2.2286 -0.7759 S 0 0 0 0 0 0 2.8797 -2.8508 -2.4737 C 0 0 0 0 0 0 3.6985 -4.1369 -2.5766 C 0 0 0 0 0 0 4.0401 -4.5339 -3.6884 O 0 0 0 0 0 0 4.0066 -4.7468 -1.4188 N 0 0 0 0 0 0 4.6812 -5.9067 -1.1853 C 0 0 0 0 0 0 5.1611 -6.3320 0.0421 C 0 0 0 0 0 0 5.7697 -7.6377 -0.0076 C 0 0 0 0 0 0 5.7824 -8.1604 -1.2747 C 0 0 0 0 0 0 5.0423 -7.0942 -2.4244 S 0 0 0 0 0 0 6.3295 -9.4913 -1.6749 C 0 0 0 0 0 0 7.1945 -10.1136 -0.5659 C 0 0 0 0 0 0 6.5591 -9.9103 0.8221 C 0 0 0 0 0 0 6.3467 -8.4180 1.1506 C 0 0 0 0 0 0 5.0139 -5.5069 1.2851 C 0 0 0 0 0 0 4.0276 -4.8197 1.5303 O 0 0 0 0 0 0 6.0723 -5.4809 2.0853 N 0 0 0 0 0 0 0.9663 -0.1439 3.6417 H 0 0 0 0 0 0 -0.4756 1.8350 3.1847 H 0 0 0 0 0 0 -0.9180 2.5288 0.8287 H 0 0 0 0 0 0 1.9576 -1.4172 1.7585 H 0 0 0 0 0 0 0.3399 0.9759 -3.2961 H 0 0 0 0 0 0 1.9033 -3.0299 -2.9241 H 0 0 0 0 0 0 3.3669 -2.0779 -3.0685 H 0 0 0 0 0 0 3.6849 -4.2556 -0.5914 H 0 0 0 0 0 0 5.4952 -10.1568 -1.8996 H 0 0 0 0 0 0 6.9063 -9.4015 -2.5961 H 0 0 0 0 0 0 7.3640 -11.1716 -0.7688 H 0 0 0 0 0 0 8.1760 -9.6377 -0.5714 H 0 0 0 0 0 0 5.5927 -10.4166 0.8352 H 0 0 0 0 0 0 7.1631 -10.3842 1.5965 H 0 0 0 0 0 0 5.7057 -8.3363 2.0295 H 0 0 0 0 0 0 7.3092 -7.9895 1.4300 H 0 0 0 0 0 0 6.9029 -5.9827 1.8204 H 0 0 0 0 0 0 6.0322 -4.9017 2.9076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03352275 > -114.098 > 0.000153787 > 1 > ZINC03352275-3410 $$$$ ZINC03352721 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.1105 8.2665 4.3133 C 0 0 0 0 0 0 7.2679 8.5044 3.3574 C 0 0 0 0 0 0 8.2508 9.4599 3.6930 C 0 0 0 0 0 0 9.3328 9.7040 2.8271 C 0 0 0 0 0 0 9.4386 8.9892 1.6205 C 0 0 0 0 0 0 8.4626 8.0340 1.2807 C 0 0 0 0 0 0 7.3666 7.7883 2.1382 C 0 0 0 0 0 0 6.4355 6.8589 1.8404 N 0 0 0 0 0 0 5.7650 6.4746 0.7040 C 0 0 0 0 0 0 4.7868 5.6230 0.9422 N 0 0 0 0 0 0 4.1538 5.2637 -0.1713 C 0 0 0 0 0 0 4.4030 5.6710 -1.4121 N 0 0 0 0 0 0 5.4007 6.5252 -1.4509 C 0 0 0 0 0 0 6.1397 6.9791 -0.4628 N 0 0 0 0 0 0 5.7105 6.9969 -2.6860 N 0 0 0 0 0 0 3.0543 4.2407 -0.0132 C 0 0 0 0 0 0 3.7656 2.5745 -0.1056 S 0 0 0 0 0 0 2.4027 1.4834 0.1051 C 0 0 0 0 0 0 2.5652 0.0801 0.0876 C 0 0 0 0 0 0 3.7073 -0.7963 -0.0801 C 0 0 0 0 0 0 3.3356 -2.1189 -0.0175 C 0 0 0 0 0 0 1.6320 -2.3728 0.2405 S 0 0 0 0 0 0 1.3497 -0.6389 0.2744 C 0 0 0 0 0 0 0.1165 -0.0928 0.4577 N 0 0 0 0 0 0 0.1455 1.2367 0.4467 C 0 0 0 0 0 0 1.1915 2.0438 0.2855 N 0 0 0 0 0 0 6.1485 7.2520 4.7103 H 0 0 0 0 0 0 6.1390 8.9591 5.1546 H 0 0 0 0 0 0 5.1587 8.4051 3.7994 H 0 0 0 0 0 0 8.1801 10.0130 4.6180 H 0 0 0 0 0 0 10.0817 10.4376 3.0890 H 0 0 0 0 0 0 10.2684 9.1701 0.9535 H 0 0 0 0 0 0 8.5647 7.4896 0.3534 H 0 0 0 0 0 0 5.9819 6.4744 2.6497 H 0 0 0 0 0 0 5.3414 6.4851 -3.4689 H 0 0 0 0 0 0 6.5999 7.4572 -2.7795 H 0 0 0 0 0 0 2.3052 4.3654 -0.7958 H 0 0 0 0 0 0 2.5514 4.3745 0.9449 H 0 0 0 0 0 0 4.7141 -0.4310 -0.2335 H 0 0 0 0 0 0 3.9778 -2.9845 -0.1100 H 0 0 0 0 0 0 -0.8069 1.7266 0.5879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03352721 > -263.17 > 0.000104394 > 1 > ZINC03352721-3411 $$$$ ZINC03352810 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.5086 3.2583 -0.9292 C 0 0 0 0 0 0 1.4035 1.7686 -0.6750 C 0 0 0 0 0 0 2.4650 0.9129 -1.0243 C 0 0 0 0 0 0 2.3682 -0.4700 -0.7814 C 0 0 0 0 0 0 1.2112 -1.0216 -0.1870 C 0 0 0 0 0 0 0.1388 -0.1545 0.1689 C 0 0 0 0 0 0 0.2462 1.2310 -0.0783 C 0 0 0 0 0 0 -1.4249 -0.7038 0.9056 S 0 0 0 0 0 0 -1.3300 -2.0837 1.4089 O 0 0 0 0 0 0 -1.9361 0.3705 1.7717 O 0 0 0 0 0 0 -2.4031 -0.7202 -0.4756 O 0 0 0 0 0 0 -2.0563 -1.5723 -1.4882 C 0 0 0 0 0 0 -1.3626 -1.0824 -2.6136 C 0 0 0 0 0 0 -0.9929 -1.9556 -3.6549 C 0 0 0 0 0 0 -1.3183 -3.3306 -3.5839 C 0 0 0 0 0 0 -2.0491 -3.8068 -2.4735 C 0 0 0 0 0 0 -2.4170 -2.9337 -1.4314 C 0 0 0 0 0 0 -0.9374 -4.2768 -4.6863 C 0 0 0 0 0 0 -1.6315 -5.2528 -4.9602 O 0 0 0 0 0 0 0.2288 -4.0186 -5.2852 N 0 0 0 0 0 0 0.7962 -4.8226 -6.3539 C 0 0 0 0 0 0 2.2186 -4.4459 -6.6097 C 0 0 0 0 0 0 3.2455 -4.3762 -5.7016 C 0 0 0 0 0 0 4.4829 -3.9732 -6.2840 C 0 0 0 0 0 0 4.3826 -3.7394 -7.6301 C 0 0 0 0 0 0 2.7632 -4.0135 -8.2105 S 0 0 0 0 0 0 1.1728 -2.5238 0.0414 C 0 0 0 0 0 0 1.9684 3.7540 -0.0737 H 0 0 0 0 0 0 2.1166 3.4617 -1.8113 H 0 0 0 0 0 0 0.5241 3.6982 -1.0914 H 0 0 0 0 0 0 3.3613 1.3135 -1.4767 H 0 0 0 0 0 0 3.1969 -1.1073 -1.0554 H 0 0 0 0 0 0 -0.5750 1.8781 0.1977 H 0 0 0 0 0 0 -1.1063 -0.0343 -2.6766 H 0 0 0 0 0 0 -0.4686 -1.5558 -4.5107 H 0 0 0 0 0 0 -2.3262 -4.8508 -2.4198 H 0 0 0 0 0 0 -2.9664 -3.3134 -0.5811 H 0 0 0 0 0 0 0.7556 -3.2195 -4.9742 H 0 0 0 0 0 0 0.7400 -5.8812 -6.0930 H 0 0 0 0 0 0 0.1966 -4.6909 -7.2561 H 0 0 0 0 0 0 3.1522 -4.6039 -4.6493 H 0 0 0 0 0 0 5.3893 -3.8734 -5.7036 H 0 0 0 0 0 0 5.1562 -3.4286 -8.3184 H 0 0 0 0 0 0 0.3056 -2.9735 -0.4413 H 0 0 0 0 0 0 2.0581 -3.0130 -0.3651 H 0 0 0 0 0 0 1.1363 -2.7497 1.1077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03352810 > 23.5696 > 0.000100117 > 1 > ZINC03352810-3412 $$$$ ZINC03353174 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.1094 -1.6118 -0.4000 C 0 0 0 0 0 0 6.4117 -1.0551 0.2162 C 0 0 2 0 0 0 7.6167 -1.4798 -0.6581 C 0 0 0 0 0 0 8.9016 -1.3312 0.1589 C 0 0 0 0 0 0 8.4580 -1.8925 1.8207 S 0 0 0 0 0 0 8.7085 -3.3358 1.9082 O 0 0 0 0 0 0 9.0083 -0.9463 2.7981 O 0 0 0 0 0 0 6.6667 -1.6248 1.6343 C 0 0 0 0 0 0 6.3875 0.4131 0.2268 N 0 0 0 0 0 0 5.5137 1.2332 0.8316 C 0 0 0 0 0 0 4.5540 0.8395 1.4919 O 0 0 0 0 0 0 5.8024 2.6941 0.6335 C 0 0 0 0 0 0 7.1003 3.1810 0.9137 C 0 0 0 0 0 0 7.4042 4.5451 0.7544 C 0 0 0 0 0 0 6.4090 5.4343 0.3143 C 0 0 0 0 0 0 5.1123 4.9623 0.0381 C 0 0 0 0 0 0 4.7911 3.5899 0.1977 C 0 0 0 0 0 0 3.5424 3.0754 -0.0813 O 0 0 0 0 0 0 2.4563 3.9684 -0.2928 C 0 0 0 0 0 0 1.1227 3.2411 -0.3797 C 0 0 0 0 0 0 1.0152 1.9016 0.0594 C 0 0 0 0 0 0 -0.2183 1.2252 -0.0060 C 0 0 0 0 0 0 -1.3566 1.8850 -0.5058 C 0 0 0 0 0 0 -1.2597 3.2226 -0.9346 C 0 0 0 0 0 0 -0.0277 3.9035 -0.8701 C 0 0 0 0 0 0 0.0423 5.5499 -1.3922 Cl 0 0 0 0 0 0 4.9240 -1.1911 -1.3891 H 0 0 0 0 0 0 5.1499 -2.6962 -0.5093 H 0 0 0 0 0 0 4.2383 -1.3900 0.2175 H 0 0 0 0 0 0 7.5124 -2.5339 -0.9225 H 0 0 0 0 0 0 7.6668 -0.9313 -1.5998 H 0 0 0 0 0 0 9.7311 -1.9359 -0.2046 H 0 0 0 0 0 0 9.2256 -0.2964 0.2480 H 0 0 0 0 0 0 6.3174 -0.9895 2.4481 H 0 0 0 0 0 0 6.2035 -2.6009 1.7705 H 0 0 0 0 0 0 7.1020 0.8861 -0.3034 H 0 0 0 0 0 0 7.8665 2.5101 1.2765 H 0 0 0 0 0 0 8.3964 4.9106 0.9785 H 0 0 0 0 0 0 6.6379 6.4832 0.1920 H 0 0 0 0 0 0 4.3793 5.6778 -0.3018 H 0 0 0 0 0 0 2.6231 4.5130 -1.2230 H 0 0 0 0 0 0 2.3929 4.6912 0.5223 H 0 0 0 0 0 0 1.8804 1.3863 0.4545 H 0 0 0 0 0 0 -0.2889 0.2011 0.3323 H 0 0 0 0 0 0 -2.3042 1.3681 -0.5549 H 0 0 0 0 0 0 -2.1340 3.7325 -1.3117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03353174 > 2_S_9_8_3_1 > -17.9378 > 8.39366e-05 > 1 > 2_S_9_8_3_1 > 2_S_9_8_3_1 > ZINC03353174-3413 $$$$ ZINC03354029 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -3.9724 5.2536 1.6164 C 0 0 0 0 0 0 -2.9442 4.1191 1.7367 C 0 0 1 0 0 0 -2.5325 4.1455 2.7471 H 0 0 0 0 0 0 -3.6004 2.7340 1.5525 C 0 0 0 0 0 0 -2.6051 1.5726 1.7428 C 0 0 0 0 0 0 -1.2842 1.8292 1.0696 C 0 0 0 0 0 0 -0.9210 3.0829 0.6321 C 0 0 0 0 0 0 0.6580 3.1683 -0.0929 S 0 0 0 0 0 0 0.9011 1.4511 0.1674 C 0 0 0 0 0 0 -0.2294 0.8600 0.8128 C 0 0 0 0 0 0 -0.0795 -0.5256 1.0684 C 0 0 0 0 0 0 1.0365 -1.1726 0.7029 N 0 0 0 0 0 0 1.9901 -0.4833 0.0789 C 0 0 0 0 0 0 2.0444 0.8130 -0.2070 N 0 0 0 0 0 0 3.4441 -1.4026 -0.3305 S 0 0 0 0 0 0 3.0884 -1.9198 -1.9831 C 0 0 0 0 0 0 1.9547 -1.7055 -2.6471 N 0 0 0 0 0 0 2.1352 -2.3400 -3.8656 N 0 0 0 0 0 0 3.3037 -2.9066 -3.9360 N 0 0 0 0 0 0 3.9204 -2.6273 -2.7651 N 0 0 0 0 0 0 5.2134 -3.0740 -2.4036 C 0 0 0 0 0 0 6.2040 -2.1680 -1.9606 C 0 0 0 0 0 0 7.4902 -2.6335 -1.6234 C 0 0 0 0 0 0 7.7967 -4.0033 -1.7379 C 0 0 0 0 0 0 6.8189 -4.9078 -2.1952 C 0 0 0 0 0 0 5.5322 -4.4435 -2.5319 C 0 0 0 0 0 0 -1.0065 -1.2695 1.6787 N 0 0 0 0 0 0 -1.7706 4.3068 0.7523 C 0 0 0 0 0 0 -4.7694 5.1425 2.3523 H 0 0 0 0 0 0 -3.5062 6.2253 1.7830 H 0 0 0 0 0 0 -4.4332 5.2710 0.6281 H 0 0 0 0 0 0 -4.0126 2.6789 0.5438 H 0 0 0 0 0 0 -4.4439 2.6096 2.2326 H 0 0 0 0 0 0 -3.0594 0.6553 1.3679 H 0 0 0 0 0 0 -2.4396 1.4189 2.8100 H 0 0 0 0 0 0 5.9829 -1.1132 -1.8791 H 0 0 0 0 0 0 8.2430 -1.9384 -1.2798 H 0 0 0 0 0 0 8.7843 -4.3595 -1.4804 H 0 0 0 0 0 0 7.0562 -5.9577 -2.2909 H 0 0 0 0 0 0 4.7863 -5.1397 -2.8892 H 0 0 0 0 0 0 -0.8954 -2.2714 1.6916 H 0 0 0 0 0 0 -1.9302 -0.9002 1.8335 H 0 0 0 0 0 0 -1.1602 5.1569 1.0594 H 0 0 0 0 0 0 -2.1585 4.5521 -0.2371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03354029 > 2_S_28_4_1_3 > -21.5414 > 8.84038e-05 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC03354029-3414 $$$$ ZINC03354610 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8331 -0.7133 -0.1688 C 0 0 0 0 0 0 0.3724 -0.3458 -0.3917 C 0 0 0 0 0 0 -0.3777 -1.1661 -0.9124 O 0 0 0 0 0 0 0.0154 0.8896 0.0002 N 0 0 0 0 0 0 -1.2533 1.5302 -0.0648 C 0 0 0 0 0 0 -1.2780 2.9284 0.1265 C 0 0 0 0 0 0 -2.4951 3.6361 0.0923 C 0 0 0 0 0 0 -3.7090 2.9528 -0.1303 C 0 0 0 0 0 0 -3.6925 1.5530 -0.3065 C 0 0 0 0 0 0 -2.4752 0.8454 -0.2736 C 0 0 0 0 0 0 -4.9796 3.7019 -0.1506 C 0 0 0 0 0 0 -6.0868 3.2062 0.4275 C 0 0 0 0 0 0 -7.6647 3.9857 0.4170 S 0 0 0 0 0 0 -7.1763 5.4452 -0.5718 C 0 0 0 0 0 0 -6.0324 5.7574 -1.0859 N 0 0 0 0 0 0 -4.9829 4.8969 -0.8849 N 0 0 0 0 0 0 -8.2240 6.3209 -0.7787 N 0 0 0 0 0 0 -9.5927 6.2018 -0.3095 C 0 0 0 0 0 0 -10.4486 7.3551 -0.7850 C 0 0 0 0 0 0 -10.8633 8.3545 0.1169 C 0 0 0 0 0 0 -11.6478 9.4349 -0.3328 C 0 0 0 0 0 0 -12.0256 9.5296 -1.6957 C 0 0 0 0 0 0 -11.6015 8.5256 -2.5889 C 0 0 0 0 0 0 -10.8175 7.4451 -2.1414 C 0 0 0 0 0 0 -12.7885 10.5491 -2.2213 O 0 0 0 0 0 0 -13.2369 11.5710 -1.3434 C 0 0 0 0 0 0 2.0906 -0.6415 0.8878 H 0 0 0 0 0 0 2.0195 -1.7374 -0.4940 H 0 0 0 0 0 0 2.4860 -0.0529 -0.7393 H 0 0 0 0 0 0 0.7664 1.4562 0.3582 H 0 0 0 0 0 0 -0.3630 3.4753 0.3005 H 0 0 0 0 0 0 -2.4959 4.7047 0.2514 H 0 0 0 0 0 0 -4.6113 1.0124 -0.4799 H 0 0 0 0 0 0 -2.5089 -0.2253 -0.4069 H 0 0 0 0 0 0 -6.0527 2.2691 0.9618 H 0 0 0 0 0 0 -4.1279 5.1631 -1.3625 H 0 0 0 0 0 0 -8.0491 7.1600 -1.3093 H 0 0 0 0 0 0 -10.0284 5.2701 -0.6740 H 0 0 0 0 0 0 -9.6054 6.1590 0.7807 H 0 0 0 0 0 0 -10.5802 8.2991 1.1582 H 0 0 0 0 0 0 -11.9461 10.1796 0.3888 H 0 0 0 0 0 0 -11.8833 8.5881 -3.6299 H 0 0 0 0 0 0 -10.5024 6.6855 -2.8427 H 0 0 0 0 0 0 -13.8267 12.2948 -1.9057 H 0 0 0 0 0 0 -13.8742 11.1680 -0.5551 H 0 0 0 0 0 0 -12.3994 12.1063 -0.8942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03354610 > -7.48265 > 6.48195e-05 > 1 > ZINC03354610-3415 $$$$ ZINC03354946 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7686 -3.7845 3.1530 C 0 0 0 0 0 0 -1.6323 -4.9019 3.7174 C 0 0 0 0 0 0 -1.2373 -5.5394 4.9126 C 0 0 0 0 0 0 -2.0187 -6.5735 5.4600 C 0 0 0 0 0 0 -3.1992 -6.9786 4.8118 C 0 0 0 0 0 0 -3.6008 -6.3491 3.6187 C 0 0 0 0 0 0 -2.8265 -5.3008 3.0662 C 0 0 0 0 0 0 -3.1695 -4.6447 1.8545 N 0 0 0 0 0 0 -4.3577 -4.5210 1.2349 C 0 0 0 0 0 0 -5.4017 -5.0498 1.6122 O 0 0 0 0 0 0 -4.3695 -3.6775 -0.0462 C 0 0 0 0 0 0 -3.6293 -2.3958 0.1899 C 0 0 0 0 0 0 -2.2954 -2.2920 0.1521 N 0 0 0 0 0 0 -1.8204 -1.0076 0.4505 C 0 0 0 0 0 0 -2.8513 -0.1310 0.6929 C 0 0 0 0 0 0 -4.4210 -0.8784 0.5739 S 0 0 0 0 0 0 -0.3736 -0.7534 0.4908 C 0 0 0 0 0 0 0.1290 0.4266 1.0862 C 0 0 0 0 0 0 1.5152 0.6759 1.1323 C 0 0 0 0 0 0 2.4177 -0.2578 0.5934 C 0 0 0 0 0 0 1.9234 -1.4332 -0.0126 C 0 0 0 0 0 0 0.5379 -1.6802 -0.0665 C 0 0 0 0 0 0 2.8379 -2.3359 -0.5927 N 0 0 0 0 0 0 4.1584 -2.2269 -0.4192 C 0 0 0 0 0 0 4.9469 -2.9865 -0.9736 O 0 0 0 0 0 0 4.6523 -1.1308 0.5449 C 0 0 0 0 0 0 3.7690 0.0011 0.6161 O 0 0 0 0 0 0 -1.3439 -2.8615 3.0715 H 0 0 0 0 0 0 0.0920 -3.5840 3.7914 H 0 0 0 0 0 0 -0.3956 -4.0494 2.1634 H 0 0 0 0 0 0 -0.3315 -5.2386 5.4188 H 0 0 0 0 0 0 -1.7116 -7.0577 6.3758 H 0 0 0 0 0 0 -3.7990 -7.7754 5.2266 H 0 0 0 0 0 0 -4.5052 -6.6926 3.1393 H 0 0 0 0 0 0 -2.4370 -4.0807 1.4440 H 0 0 0 0 0 0 -5.3965 -3.4573 -0.3387 H 0 0 0 0 0 0 -3.9029 -4.2315 -0.8605 H 0 0 0 0 0 0 -2.7866 0.9177 0.9381 H 0 0 0 0 0 0 -0.5448 1.1511 1.5178 H 0 0 0 0 0 0 1.8894 1.5830 1.5841 H 0 0 0 0 0 0 0.1698 -2.5789 -0.5394 H 0 0 0 0 0 0 2.4980 -3.0827 -1.1761 H 0 0 0 0 0 0 5.6381 -0.7893 0.2288 H 0 0 0 0 0 0 4.7651 -1.5616 1.5401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03354946 > 2.91311 > 9.29191e-05 > 1 > ZINC03354946-3416 $$$$ ZINC03355028 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7073 -0.0701 -0.0424 C 0 0 0 0 0 0 0.8027 -1.2451 0.1564 C 0 0 0 0 0 0 0.4404 -2.2034 -0.7424 C 0 0 0 0 0 0 -0.4136 -3.1382 -0.0948 C 0 0 0 0 0 0 -0.5336 -2.7346 1.2167 C 0 0 0 0 0 0 0.1667 -1.5321 1.3613 N 0 0 0 0 0 0 0.2731 -0.7247 2.5826 C 0 0 0 0 0 0 -1.0706 -0.2831 3.1607 C 0 0 0 0 0 0 -1.4625 -0.7634 4.4316 C 0 0 0 0 0 0 -2.6947 -0.3828 4.9963 C 0 0 0 0 0 0 -3.5449 0.4939 4.2988 C 0 0 0 0 0 0 -3.1549 0.9944 3.0427 C 0 0 0 0 0 0 -1.9226 0.6174 2.4731 C 0 0 0 0 0 0 -1.4869 1.3041 0.9497 Cl 0 0 0 0 0 0 -1.2544 -3.3672 2.3735 C 0 0 0 0 0 0 -1.0735 -4.3393 -0.6816 C 0 0 0 0 0 0 -1.8671 -5.0500 -0.0605 O 0 0 0 0 0 0 -0.7441 -4.6286 -2.1494 C 0 0 0 0 0 0 -1.2985 -5.8742 -2.5536 O 0 0 0 0 0 0 -1.0514 -6.1665 -3.8677 C 0 0 0 0 0 0 -1.8939 -5.6103 -4.8532 C 0 0 0 0 0 0 -1.6980 -5.9126 -6.2134 C 0 0 0 0 0 0 -0.6578 -6.7786 -6.5965 C 0 0 0 0 0 0 0.1822 -7.3435 -5.6173 C 0 0 0 0 0 0 -0.0073 -7.0497 -4.2469 C 0 0 0 0 0 0 0.9221 -7.6486 -3.2301 C 0 0 0 0 0 0 1.4545 -6.9857 -2.3473 O 0 0 0 0 0 0 1.1333 -8.9545 -3.3420 N 0 0 0 0 0 0 2.1284 -0.0731 -1.0478 H 0 0 0 0 0 0 1.1724 0.8704 0.0841 H 0 0 0 0 0 0 2.5394 -0.0924 0.6613 H 0 0 0 0 0 0 0.7642 -2.2288 -1.7728 H 0 0 0 0 0 0 0.8329 -1.3027 3.3179 H 0 0 0 0 0 0 0.8634 0.1704 2.3947 H 0 0 0 0 0 0 -0.8206 -1.4379 4.9793 H 0 0 0 0 0 0 -2.9881 -0.7646 5.9640 H 0 0 0 0 0 0 -4.4920 0.7877 4.7276 H 0 0 0 0 0 0 -3.8016 1.6766 2.5108 H 0 0 0 0 0 0 -2.2662 -2.9716 2.4637 H 0 0 0 0 0 0 -1.3261 -4.4483 2.2660 H 0 0 0 0 0 0 -0.7302 -3.2014 3.3123 H 0 0 0 0 0 0 -1.1430 -3.8220 -2.7648 H 0 0 0 0 0 0 0.3383 -4.6420 -2.2780 H 0 0 0 0 0 0 -2.7009 -4.9546 -4.5599 H 0 0 0 0 0 0 -2.3475 -5.4808 -6.9610 H 0 0 0 0 0 0 -0.5023 -7.0066 -7.6415 H 0 0 0 0 0 0 0.9887 -7.9932 -5.9251 H 0 0 0 0 0 0 0.6362 -9.4792 -4.0414 H 0 0 0 0 0 0 1.7292 -9.3935 -2.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03355028 > 28.3591 > 0.000153022 > 1 > ZINC03355028-3417 $$$$ ZINC03356332 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1106 -0.1281 0.3299 C 0 0 0 0 0 0 -2.2627 1.3054 -0.1524 C 0 0 0 0 0 0 -3.5588 1.8436 -0.3046 C 0 0 0 0 0 0 -3.7351 3.1668 -0.7466 C 0 0 0 0 0 0 -2.6148 3.9608 -1.0437 C 0 0 0 0 0 0 -1.3178 3.4341 -0.8965 C 0 0 0 0 0 0 -1.1284 2.1059 -0.4407 C 0 0 0 0 0 0 0.1591 1.5192 -0.2967 N 0 0 0 0 0 0 1.3595 2.1090 -0.1701 C 0 0 0 0 0 0 1.5427 3.3189 -0.0565 O 0 0 0 0 0 0 2.5113 1.1506 -0.0577 C 0 0 0 0 0 0 2.5451 -0.0469 -0.8096 C 0 0 0 0 0 0 3.6398 -0.9272 -0.6996 C 0 0 0 0 0 0 4.7175 -0.6259 0.1591 C 0 0 0 0 0 0 4.6983 0.5832 0.8874 C 0 0 0 0 0 0 3.6051 1.4638 0.7771 C 0 0 0 0 0 0 5.7427 -1.4918 0.2437 N 0 0 0 0 0 0 6.8652 -1.7456 1.5256 S 0 0 0 0 0 0 7.4785 -3.0481 1.2299 O 0 0 0 0 0 0 7.6643 -0.5169 1.6336 O 0 0 0 0 0 0 5.9064 -1.9371 3.0157 C 0 0 0 0 0 0 5.2818 -3.0820 3.4352 C 0 0 0 0 0 0 4.5877 -2.9146 4.6717 C 0 0 0 0 0 0 4.6968 -1.6428 5.1746 C 0 0 0 0 0 0 5.6629 -0.6232 4.1370 S 0 0 0 0 0 0 -4.9822 3.6720 -0.8899 F 0 0 0 0 0 0 -1.5058 -0.1650 1.2367 H 0 0 0 0 0 0 -3.0785 -0.5746 0.5604 H 0 0 0 0 0 0 -1.6350 -0.7415 -0.4357 H 0 0 0 0 0 0 -4.4324 1.2484 -0.0839 H 0 0 0 0 0 0 -2.7525 4.9749 -1.3879 H 0 0 0 0 0 0 -0.4819 4.0701 -1.1471 H 0 0 0 0 0 0 0.1805 0.5163 -0.2277 H 0 0 0 0 0 0 1.7424 -0.2938 -1.4893 H 0 0 0 0 0 0 3.6423 -1.8362 -1.2838 H 0 0 0 0 0 0 5.5236 0.8609 1.5269 H 0 0 0 0 0 0 3.6085 2.3901 1.3354 H 0 0 0 0 0 0 5.7747 -2.2286 -0.4396 H 0 0 0 0 0 0 5.3101 -4.0182 2.8970 H 0 0 0 0 0 0 4.0446 -3.7222 5.1422 H 0 0 0 0 0 0 4.2800 -1.2408 6.0877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03356332 > -6.92583 > 8.04407e-05 > 1 > ZINC03356332-3418 $$$$ ZINC03356618 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.4018 -2.9234 2.0768 C 0 0 0 0 0 0 -4.6222 -3.3769 0.8395 C 0 0 0 0 0 0 -3.3661 -2.7228 0.8153 O 0 0 0 0 0 0 -2.5096 -2.9860 -0.1876 C 0 0 0 0 0 0 -2.7617 -3.7258 -1.1388 O 0 0 0 0 0 0 -1.2413 -2.2226 -0.0454 C 0 0 0 0 0 0 -1.3472 -0.8326 0.1694 C 0 0 0 0 0 0 -0.1871 -0.0489 0.2095 C 0 0 0 0 0 0 1.0286 -0.5925 0.0201 N 0 0 0 0 0 0 1.1759 -1.9252 -0.1718 C 0 0 0 0 0 0 0.0590 -2.7896 -0.1678 C 0 0 0 0 0 0 0.3261 -4.2697 -0.2465 C 0 0 0 0 0 0 -0.5238 -5.1237 -0.0143 O 0 0 0 0 0 0 1.5759 -4.6219 -0.5502 N 0 0 0 0 0 0 1.7476 -5.6067 -0.6677 H 0 0 0 0 0 0 2.6486 -3.8220 -0.6465 C 0 0 0 0 0 0 3.7329 -4.3184 -0.9523 O 0 0 0 0 0 0 2.4733 -2.4940 -0.3991 N 0 0 0 0 0 0 3.6702 -1.6346 -0.3053 C 0 0 0 0 0 0 4.4452 -1.8451 0.9862 C 0 0 0 0 0 0 3.9328 -1.3335 2.1965 C 0 0 0 0 0 0 4.6342 -1.5310 3.4016 C 0 0 0 0 0 0 5.8491 -2.2434 3.4008 C 0 0 0 0 0 0 6.3617 -2.7585 2.1942 C 0 0 0 0 0 0 5.6614 -2.5598 0.9885 C 0 0 0 0 0 0 -0.2188 1.4126 0.4431 C 0 0 0 0 0 0 -1.2403 2.0043 1.2241 C 0 0 0 0 0 0 -1.2759 3.3965 1.4422 C 0 0 0 0 0 0 -0.2871 4.2230 0.8805 C 0 0 0 0 0 0 0.7368 3.6551 0.1029 C 0 0 0 0 0 0 0.7682 2.2627 -0.1121 C 0 0 0 0 0 0 -0.3211 5.5595 1.0889 F 0 0 0 0 0 0 -6.3746 -3.4132 2.1221 H 0 0 0 0 0 0 -4.8617 -3.1684 2.9916 H 0 0 0 0 0 0 -5.5699 -1.8464 2.0624 H 0 0 0 0 0 0 -5.1821 -3.1398 -0.0665 H 0 0 0 0 0 0 -4.4761 -4.4581 0.8618 H 0 0 0 0 0 0 -2.3198 -0.3725 0.2691 H 0 0 0 0 0 0 4.3263 -1.8332 -1.1547 H 0 0 0 0 0 0 3.4393 -0.5740 -0.3970 H 0 0 0 0 0 0 3.0013 -0.7847 2.2001 H 0 0 0 0 0 0 4.2403 -1.1350 4.3263 H 0 0 0 0 0 0 6.3872 -2.3958 4.3250 H 0 0 0 0 0 0 7.2912 -3.3091 2.1926 H 0 0 0 0 0 0 6.0546 -2.9679 0.0680 H 0 0 0 0 0 0 -2.0024 1.3872 1.6757 H 0 0 0 0 0 0 -2.0590 3.8347 2.0431 H 0 0 0 0 0 0 1.4976 4.2896 -0.3270 H 0 0 0 0 0 0 1.5617 1.8404 -0.7119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03356618 > -72.983 > 6.33947e-05 > 1 > ZINC03356618-3419 $$$$ ZINC03356628 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.6243 5.4354 -1.1549 C 0 0 0 0 0 0 -9.7038 4.5961 -1.4735 C 0 0 0 0 0 0 -9.5863 3.2100 -1.2707 C 0 0 0 0 0 0 -8.4083 2.6399 -0.7513 C 0 0 0 0 0 0 -7.3155 3.4881 -0.4251 C 0 0 0 0 0 0 -7.4374 4.8867 -0.6356 C 0 0 0 0 0 0 -6.1375 2.8796 0.0899 C 0 0 0 0 0 0 -6.1212 1.4766 0.2464 C 0 0 0 0 0 0 -7.2542 0.7239 -0.1008 C 0 0 0 0 0 0 -8.3632 1.3043 -0.5909 N 0 0 0 0 0 0 -7.3018 -0.7478 0.0483 C 0 0 0 0 0 0 -6.1399 -1.5362 -0.1271 C 0 0 0 0 0 0 -6.1813 -2.9369 0.0246 C 0 0 0 0 0 0 -7.3905 -3.5739 0.3567 C 0 0 0 0 0 0 -8.5562 -2.8079 0.5345 C 0 0 0 0 0 0 -8.5087 -1.4079 0.3808 C 0 0 0 0 0 0 -7.4428 -5.2873 0.5436 Cl 0 0 0 0 0 0 -4.9174 3.6573 0.4946 C 0 0 0 0 0 0 -4.9715 4.6781 1.1801 O 0 0 0 0 0 0 -3.7616 3.1605 0.0406 N 0 0 0 0 0 0 -2.5495 3.7748 0.3475 N 0 0 0 0 0 0 -1.3152 3.2126 0.0572 C 0 0 0 0 0 0 -1.1527 2.0353 -0.5891 C 0 0 0 0 0 0 0.1841 1.4829 -0.8680 C 0 0 0 0 0 0 0.3437 0.3814 -1.3873 O 0 0 0 0 0 0 1.4070 2.3297 -0.5142 C 0 0 0 0 0 0 1.1381 3.2052 0.7201 C 0 0 0 0 0 0 -0.1418 4.0435 0.5608 C 0 0 0 0 0 0 -8.7064 6.5038 -1.3060 H 0 0 0 0 0 0 -10.6183 5.0123 -1.8717 H 0 0 0 0 0 0 -10.4105 2.5582 -1.5153 H 0 0 0 0 0 0 -6.6330 5.5675 -0.4014 H 0 0 0 0 0 0 -5.2630 0.9821 0.6782 H 0 0 0 0 0 0 -5.2051 -1.0681 -0.3948 H 0 0 0 0 0 0 -5.2866 -3.5256 -0.1167 H 0 0 0 0 0 0 -9.4871 -3.2937 0.7878 H 0 0 0 0 0 0 -9.4104 -0.8286 0.5195 H 0 0 0 0 0 0 -3.7310 2.3475 -0.5543 H 0 0 0 0 0 0 -2.6310 4.6389 0.8772 H 0 0 0 0 0 0 -1.9906 1.4492 -0.9304 H 0 0 0 0 0 0 2.2594 1.6730 -0.3386 H 0 0 0 0 0 0 1.6527 2.9517 -1.3747 H 0 0 0 0 0 0 1.0446 2.5650 1.5990 H 0 0 0 0 0 0 1.9911 3.8578 0.9083 H 0 0 0 0 0 0 -0.3902 4.5292 1.5061 H 0 0 0 0 0 0 0.0389 4.8403 -0.1627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03356628 > -20.5658 > 5.93682e-05 > 1 > ZINC03356628-3420 $$$$ ZINC03356656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.7368 -1.4645 -0.4531 C 0 0 0 0 0 0 3.3133 -1.0332 -0.3900 C 0 0 0 0 0 0 2.6976 0.0895 0.0850 C 0 0 0 0 0 0 1.3220 -0.1639 -0.1745 C 0 0 0 0 0 0 1.1201 -1.3314 -0.7531 N 0 0 0 0 0 0 2.3926 -1.8968 -0.8956 O 0 0 0 0 0 0 0.2388 0.6855 0.1227 N 0 0 0 0 0 0 0.2350 1.8952 0.7012 C 0 0 0 0 0 0 1.2383 2.4928 1.0883 O 0 0 0 0 0 0 -1.1385 2.5472 0.8748 C 0 0 0 0 0 0 -2.1512 1.6829 0.3595 O 0 0 0 0 0 0 -3.4615 2.1025 0.4281 C 0 0 0 0 0 0 -3.8749 3.3410 0.9790 C 0 0 0 0 0 0 -5.2403 3.6860 1.0063 C 0 0 0 0 0 0 -6.2085 2.8012 0.4854 C 0 0 0 0 0 0 -5.8060 1.5673 -0.0645 C 0 0 0 0 0 0 -4.4389 1.2283 -0.0888 C 0 0 0 0 0 0 -6.7172 0.6786 -0.5824 O 0 0 0 0 0 0 -8.0580 0.9837 -0.5681 C 0 0 0 0 0 0 -8.5671 2.1351 -0.0676 C 0 0 0 0 0 0 -7.6493 3.1408 0.5019 C 0 0 0 0 0 0 -8.0610 4.2082 0.9622 O 0 0 0 0 0 0 -10.0131 2.3992 -0.0852 C 0 0 0 0 0 0 -10.7823 2.0677 1.0492 C 0 0 0 0 0 0 -12.1617 2.3475 1.0700 C 0 0 0 0 0 0 -12.7731 2.9679 -0.0373 C 0 0 0 0 0 0 -12.0018 3.3116 -1.1653 C 0 0 0 0 0 0 -10.6206 3.0344 -1.1921 C 0 0 0 0 0 0 -9.7009 3.4731 -2.5886 Cl 0 0 0 0 0 0 -10.2021 1.4717 2.1183 F 0 0 0 0 0 0 -8.8877 -0.1290 -1.1819 C 0 0 0 0 0 0 5.0411 -1.6344 -1.4858 H 0 0 0 0 0 0 5.3938 -0.7077 -0.0251 H 0 0 0 0 0 0 4.8816 -2.3926 0.0996 H 0 0 0 0 0 0 3.1558 0.9528 0.5439 H 0 0 0 0 0 0 -0.6725 0.3377 -0.1355 H 0 0 0 0 0 0 -1.2990 2.7395 1.9367 H 0 0 0 0 0 0 -1.1388 3.5009 0.3447 H 0 0 0 0 0 0 -3.1681 4.0470 1.3881 H 0 0 0 0 0 0 -5.5450 4.6337 1.4289 H 0 0 0 0 0 0 -4.1378 0.2812 -0.5118 H 0 0 0 0 0 0 -12.7463 2.0873 1.9405 H 0 0 0 0 0 0 -13.8315 3.1848 -0.0191 H 0 0 0 0 0 0 -12.4679 3.7937 -2.0126 H 0 0 0 0 0 0 -9.4227 0.2328 -2.0603 H 0 0 0 0 0 0 -8.2535 -0.9605 -1.4911 H 0 0 0 0 0 0 -9.6137 -0.5074 -0.4618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC03356656 > -16.148 > 8.56493e-05 > 1 > ZINC03356656-3421 $$$$ ZINC03356679 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.4408 7.1696 5.2977 C 0 0 0 0 0 0 6.1783 8.3284 4.3274 C 0 0 0 0 0 0 7.3267 8.5363 3.3481 C 0 0 0 0 0 0 8.3245 9.4811 3.6706 C 0 0 0 0 0 0 9.4016 9.7125 2.7954 C 0 0 0 0 0 0 9.4894 8.9943 1.5898 C 0 0 0 0 0 0 8.5018 8.0469 1.2623 C 0 0 0 0 0 0 7.4110 7.8128 2.1297 C 0 0 0 0 0 0 6.4789 6.8820 1.8400 N 0 0 0 0 0 0 5.7906 6.5035 0.7128 C 0 0 0 0 0 0 4.8175 5.6491 0.9616 N 0 0 0 0 0 0 4.1671 5.2957 -0.1436 C 0 0 0 0 0 0 4.3957 5.7109 -1.3858 N 0 0 0 0 0 0 5.3915 6.5668 -1.4354 C 0 0 0 0 0 0 6.1457 7.0159 -0.4567 N 0 0 0 0 0 0 5.6806 7.0465 -2.6724 N 0 0 0 0 0 0 3.0717 4.2702 0.0262 C 0 0 0 0 0 0 3.7848 2.6056 -0.0816 S 0 0 0 0 0 0 2.4279 1.5113 0.1503 C 0 0 0 0 0 0 2.5937 0.1084 0.1317 C 0 0 0 0 0 0 3.7354 -0.7652 -0.0519 C 0 0 0 0 0 0 3.3681 -2.0887 0.0174 C 0 0 0 0 0 0 1.6691 -2.3467 0.3006 S 0 0 0 0 0 0 1.3829 -0.6135 0.3370 C 0 0 0 0 0 0 0.1512 -0.0703 0.5379 N 0 0 0 0 0 0 0.1766 1.2592 0.5252 C 0 0 0 0 0 0 1.2181 2.0688 0.3479 N 0 0 0 0 0 0 7.3407 7.3494 5.8867 H 0 0 0 0 0 0 5.6086 7.0454 5.9907 H 0 0 0 0 0 0 6.5755 6.2273 4.7662 H 0 0 0 0 0 0 6.0233 9.2476 4.8933 H 0 0 0 0 0 0 5.2482 8.1650 3.7817 H 0 0 0 0 0 0 8.2671 10.0351 4.5961 H 0 0 0 0 0 0 10.1601 10.4388 3.0494 H 0 0 0 0 0 0 10.3150 9.1649 0.9150 H 0 0 0 0 0 0 8.5918 7.4974 0.3367 H 0 0 0 0 0 0 6.0400 6.4938 2.6562 H 0 0 0 0 0 0 5.3000 6.5387 -3.4524 H 0 0 0 0 0 0 6.5679 7.5086 -2.7772 H 0 0 0 0 0 0 2.3114 4.3960 -0.7453 H 0 0 0 0 0 0 2.5823 4.3999 0.9918 H 0 0 0 0 0 0 4.7389 -0.3975 -0.2205 H 0 0 0 0 0 0 4.0111 -2.9528 -0.0837 H 0 0 0 0 0 0 -0.7748 1.7468 0.6799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03356679 > -259.889 > 0.000151369 > 1 > ZINC03356679-3422 $$$$ ZINC03357251 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.0788 6.6172 1.3258 C 0 0 0 0 0 0 -7.7628 6.5105 0.6246 C 0 0 0 0 0 0 -6.9923 5.4175 0.3537 C 0 0 0 0 0 0 -5.8237 5.8467 -0.3400 C 0 0 0 0 0 0 -5.9089 7.2138 -0.4749 C 0 0 0 0 0 0 -7.1023 7.6186 0.1171 N 0 0 0 0 0 0 -7.5785 8.9430 0.1982 C 0 0 0 0 0 0 -8.3444 9.4796 -0.8561 C 0 0 0 0 0 0 -8.8202 10.8034 -0.7731 C 0 0 0 0 0 0 -8.5300 11.5865 0.3611 C 0 0 0 0 0 0 -7.7637 11.0490 1.4136 C 0 0 0 0 0 0 -7.2865 9.7256 1.3333 C 0 0 0 0 0 0 -8.9883 12.8570 0.4397 F 0 0 0 0 0 0 -4.9658 8.1960 -1.1125 C 0 0 0 0 0 0 -4.6873 5.0311 -0.8504 C 0 0 0 0 0 0 -3.7336 5.5165 -1.4637 O 0 0 0 0 0 0 -4.7829 3.5223 -0.6045 C 0 0 0 0 0 0 -3.5719 2.8757 -0.9749 O 0 0 0 0 0 0 -3.5964 1.5264 -0.7464 C 0 0 0 0 0 0 -4.1732 0.6876 -1.7230 C 0 0 0 0 0 0 -4.1885 -0.7083 -1.5462 C 0 0 0 0 0 0 -3.6218 -1.2750 -0.3902 C 0 0 0 0 0 0 -3.0372 -0.4440 0.5852 C 0 0 0 0 0 0 -3.0127 0.9601 0.4167 C 0 0 0 0 0 0 -2.4032 1.8192 1.4877 C 0 0 0 0 0 0 -2.9633 2.8116 1.9392 O 0 0 0 0 0 0 -1.2067 1.4392 1.9194 N 0 0 0 0 0 0 -8.9940 7.2342 2.2206 H 0 0 0 0 0 0 -9.8322 7.0622 0.6755 H 0 0 0 0 0 0 -9.4388 5.6346 1.6308 H 0 0 0 0 0 0 -7.2457 4.4043 0.6309 H 0 0 0 0 0 0 -8.5623 8.8742 -1.7239 H 0 0 0 0 0 0 -9.4072 11.2219 -1.5770 H 0 0 0 0 0 0 -7.5435 11.6550 2.2797 H 0 0 0 0 0 0 -6.6966 9.3078 2.1363 H 0 0 0 0 0 0 -4.8569 7.9854 -2.1765 H 0 0 0 0 0 0 -5.2921 9.2302 -1.0139 H 0 0 0 0 0 0 -3.9766 8.1241 -0.6598 H 0 0 0 0 0 0 -5.6139 3.1222 -1.1856 H 0 0 0 0 0 0 -4.9972 3.3437 0.4493 H 0 0 0 0 0 0 -4.5979 1.1200 -2.6173 H 0 0 0 0 0 0 -4.6334 -1.3428 -2.2991 H 0 0 0 0 0 0 -3.6383 -2.3466 -0.2503 H 0 0 0 0 0 0 -2.6205 -0.8896 1.4768 H 0 0 0 0 0 0 -0.7496 0.6541 1.4880 H 0 0 0 0 0 0 -0.7570 2.0081 2.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03357251 > 18.3107 > 7.03418e-05 > 1 > ZINC03357251-3423 $$$$ ZINC03357711 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.2201 2.9715 -1.3857 C 0 0 0 0 0 0 -5.2595 1.8641 -0.9120 C 0 0 1 0 0 0 -5.5798 0.8911 -1.2848 H 0 0 0 0 0 0 -3.8487 2.0762 -1.4859 C 0 0 0 0 0 0 -3.7048 2.2937 -2.6876 O 0 0 0 0 0 0 -2.8447 1.9990 -0.5992 N 0 0 0 0 0 0 -1.4400 2.1361 -0.7588 C 0 0 0 0 0 0 -0.7962 2.3552 -2.0012 C 0 0 0 0 0 0 0.6040 2.4767 -2.0607 C 0 0 0 0 0 0 1.3685 2.3796 -0.8853 C 0 0 0 0 0 0 0.7358 2.1602 0.3525 C 0 0 0 0 0 0 -0.6742 2.0360 0.4257 C 0 0 0 0 0 0 -1.3659 1.8193 1.6014 O 0 0 0 0 0 0 -0.6249 1.7021 2.8072 C 0 0 0 0 0 0 1.3870 2.7440 -3.5739 Cl 0 0 0 0 0 0 -5.1781 1.8646 0.5179 O 0 0 0 0 0 0 -6.1687 1.2658 1.2669 C 0 0 0 0 0 0 -6.0162 1.3190 2.6656 C 0 0 0 0 0 0 -6.9693 0.7347 3.5207 C 0 0 0 0 0 0 -8.0967 0.0742 2.9910 C 0 0 0 0 0 0 -8.2615 0.0269 1.5866 C 0 0 0 0 0 0 -7.3063 0.6126 0.7336 C 0 0 0 0 0 0 -9.0252 -0.4770 3.9165 N 0 0 0 0 0 0 -9.9862 -1.3950 3.7147 C 0 0 0 0 0 0 -10.2166 -1.9497 2.6441 O 0 0 0 0 0 0 -10.8181 -1.7624 4.9358 C 0 0 0 0 0 0 -7.2235 2.8396 -0.9843 H 0 0 0 0 0 0 -5.8667 3.9543 -1.0725 H 0 0 0 0 0 0 -6.3020 2.9812 -2.4733 H 0 0 0 0 0 0 -3.1508 1.8343 0.3512 H 0 0 0 0 0 0 -1.3490 2.4335 -2.9241 H 0 0 0 0 0 0 2.4434 2.4735 -0.9362 H 0 0 0 0 0 0 1.3578 2.0912 1.2312 H 0 0 0 0 0 0 -0.0704 2.6159 3.0252 H 0 0 0 0 0 0 -1.3117 1.5289 3.6356 H 0 0 0 0 0 0 0.0659 0.8586 2.7709 H 0 0 0 0 0 0 -5.1552 1.8165 3.0872 H 0 0 0 0 0 0 -6.8187 0.7955 4.5883 H 0 0 0 0 0 0 -9.1197 -0.4482 1.1355 H 0 0 0 0 0 0 -7.4825 0.5475 -0.3285 H 0 0 0 0 0 0 -8.9233 -0.1673 4.8690 H 0 0 0 0 0 0 -11.5859 -2.4884 4.6660 H 0 0 0 0 0 0 -10.1901 -2.2054 5.7085 H 0 0 0 0 0 0 -11.3138 -0.8812 5.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03357711 > 2_S_16_4_1_3 > -9.44319 > 0.000164601 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03357711-3424 $$$$ ZINC03357713 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.5979 -0.9515 -2.5537 C 0 0 0 0 0 0 -4.8213 -0.0317 -1.5922 C 0 0 2 0 0 0 -4.9813 1.0158 -1.8482 H 0 0 0 0 0 0 -3.3054 -0.2557 -1.7200 C 0 0 0 0 0 0 -2.7814 -0.2658 -2.8324 O 0 0 0 0 0 0 -2.6449 -0.4234 -0.5642 N 0 0 0 0 0 0 -1.2685 -0.6475 -0.2947 C 0 0 0 0 0 0 -0.2588 -0.6941 -1.2869 C 0 0 0 0 0 0 1.0809 -0.9204 -0.9229 C 0 0 0 0 0 0 1.4213 -1.1000 0.4289 C 0 0 0 0 0 0 0.4237 -1.0532 1.4205 C 0 0 0 0 0 0 -0.9298 -0.8258 1.0666 C 0 0 0 0 0 0 -1.9630 -0.7656 1.9812 O 0 0 0 0 0 0 -1.6543 -0.9289 3.3578 C 0 0 0 0 0 0 2.3096 -0.9775 -2.1319 Cl 0 0 0 0 0 0 -5.2117 -0.2951 -0.2397 O 0 0 0 0 0 0 -6.3796 0.2411 0.2596 C 0 0 0 0 0 0 -6.6937 -0.0743 1.5954 C 0 0 0 0 0 0 -7.8612 0.4257 2.2022 C 0 0 0 0 0 0 -8.7391 1.2629 1.4838 C 0 0 0 0 0 0 -8.4349 1.5746 0.1377 C 0 0 0 0 0 0 -7.2662 1.0727 -0.4668 C 0 0 0 0 0 0 -9.9070 1.7157 2.1573 N 0 0 0 0 0 0 -10.7294 2.7326 1.8464 C 0 0 0 0 0 0 -10.5854 3.4873 0.8890 O 0 0 0 0 0 0 -11.9065 2.9442 2.7886 C 0 0 0 0 0 0 -5.3875 -2.0007 -2.3447 H 0 0 0 0 0 0 -6.6744 -0.8096 -2.4729 H 0 0 0 0 0 0 -5.3201 -0.7593 -3.5908 H 0 0 0 0 0 0 -3.2411 -0.4063 0.2533 H 0 0 0 0 0 0 -0.4812 -0.5591 -2.3337 H 0 0 0 0 0 0 2.4515 -1.2734 0.7034 H 0 0 0 0 0 0 0.7257 -1.1952 2.4463 H 0 0 0 0 0 0 -1.2214 -1.9104 3.5560 H 0 0 0 0 0 0 -0.9716 -0.1538 3.7086 H 0 0 0 0 0 0 -2.5703 -0.8496 3.9433 H 0 0 0 0 0 0 -6.0287 -0.7099 2.1613 H 0 0 0 0 0 0 -8.0690 0.1622 3.2287 H 0 0 0 0 0 0 -9.0881 2.1934 -0.4590 H 0 0 0 0 0 0 -7.0842 1.3416 -1.4954 H 0 0 0 0 0 0 -10.1285 1.2331 3.0125 H 0 0 0 0 0 0 -11.5561 3.1878 3.7914 H 0 0 0 0 0 0 -12.5286 3.7683 2.4377 H 0 0 0 0 0 0 -12.5265 2.0491 2.8365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03357713 > 2_R_16_4_1_3 > -9.44319 > 9.01546e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03357713-3425 $$$$ ZINC03357918 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4674 -9.4704 0.0896 C 0 0 0 0 0 0 1.4809 -8.4362 0.5159 C 0 0 0 0 0 0 0.2697 -8.6296 1.1298 C 0 0 0 0 0 0 -0.4223 -7.4119 1.4000 C 0 0 0 0 0 0 0.2603 -6.2983 0.9848 C 0 0 0 0 0 0 1.7934 -6.7384 0.2613 S 0 0 0 0 0 0 -0.1069 -4.8693 1.0927 C 0 0 0 0 0 0 -1.0457 -4.5406 1.8157 O 0 0 0 0 0 0 0.6172 -4.0019 0.3633 N 0 0 0 0 0 0 0.4741 -2.5915 0.2814 C 0 0 0 0 0 0 1.6310 -1.8229 0.0454 C 0 0 0 0 0 0 1.5474 -0.4216 -0.0613 C 0 0 0 0 0 0 0.2988 0.2360 0.0599 C 0 0 0 0 0 0 -0.8625 -0.5350 0.2814 C 0 0 0 0 0 0 -0.7774 -1.9409 0.3756 C 0 0 0 0 0 0 -2.0318 0.1185 0.3845 N 0 0 0 0 0 0 -3.4359 -0.2919 1.2882 S 0 0 0 0 0 0 -4.1708 0.9732 1.4276 O 0 0 0 0 0 0 -4.0284 -1.4557 0.6134 O 0 0 0 0 0 0 -2.7821 -0.7695 2.8878 C 0 0 0 0 0 0 -2.6786 -2.1315 3.2315 C 0 0 0 0 0 0 -2.1302 -2.4973 4.4773 C 0 0 0 0 0 0 -1.6984 -1.5021 5.3765 C 0 0 0 0 0 0 -1.8125 -0.1399 5.0327 C 0 0 0 0 0 0 -2.3539 0.2295 3.7839 C 0 0 0 0 0 0 -1.1715 -1.8531 6.5721 F 0 0 0 0 0 0 0.1351 1.6048 -0.0224 O 0 0 0 0 0 0 1.2827 2.4059 -0.2630 C 0 0 0 0 0 0 2.6464 -9.4153 -0.9844 H 0 0 0 0 0 0 3.4211 -9.3286 0.5986 H 0 0 0 0 0 0 2.1109 -10.4749 0.3190 H 0 0 0 0 0 0 -0.1427 -9.5926 1.3956 H 0 0 0 0 0 0 -1.3881 -7.3835 1.8840 H 0 0 0 0 0 0 1.4031 -4.4045 -0.1214 H 0 0 0 0 0 0 2.5962 -2.2999 -0.0451 H 0 0 0 0 0 0 2.4599 0.1273 -0.2334 H 0 0 0 0 0 0 -1.6783 -2.5216 0.5066 H 0 0 0 0 0 0 -1.9487 1.1071 0.2022 H 0 0 0 0 0 0 -3.0033 -2.8904 2.5338 H 0 0 0 0 0 0 -2.0338 -3.5412 4.7376 H 0 0 0 0 0 0 -1.4805 0.6168 5.7279 H 0 0 0 0 0 0 -2.4427 1.2693 3.5048 H 0 0 0 0 0 0 2.0146 2.3057 0.5397 H 0 0 0 0 0 0 1.7521 2.1552 -1.2152 H 0 0 0 0 0 0 0.9865 3.4539 -0.3086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03357918 > -12.3459 > 8.02847e-05 > 1 > ZINC03357918-3426 $$$$ ZINC03358574 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.7170 -4.4737 1.8135 C 0 0 0 0 0 0 -6.0650 -4.5201 0.4279 C 0 0 0 0 0 0 -5.2229 -3.2881 0.1574 C 0 0 0 0 0 0 -5.7585 -2.2095 -0.5758 C 0 0 0 0 0 0 -4.9764 -1.0648 -0.8232 C 0 0 0 0 0 0 -3.6529 -0.9643 -0.3473 C 0 0 0 0 0 0 -3.1306 -2.0654 0.3935 C 0 0 0 0 0 0 -3.9029 -3.2145 0.6450 C 0 0 0 0 0 0 -1.4729 -1.7185 0.8794 S 0 0 0 0 0 0 -1.6175 -0.1496 0.0810 C 0 0 0 0 0 0 -2.7830 0.1050 -0.5275 N 0 0 0 0 0 0 -0.5187 0.7433 0.0688 N 0 0 0 0 0 0 -0.4677 2.0379 -0.2847 C 0 0 0 0 0 0 -1.4372 2.7488 -0.5427 O 0 0 0 0 0 0 0.9102 2.6332 -0.2180 C 0 0 0 0 0 0 2.0481 1.8910 -0.6151 C 0 0 0 0 0 0 3.3320 2.4676 -0.5517 C 0 0 0 0 0 0 3.4923 3.7947 -0.1041 C 0 0 0 0 0 0 2.3607 4.5427 0.2793 C 0 0 0 0 0 0 1.0770 3.9666 0.2150 C 0 0 0 0 0 0 4.8750 4.4132 -0.0317 C 0 0 0 0 0 0 5.6028 4.0695 1.5968 S 0 0 0 0 0 0 7.1382 4.9007 1.3965 C 0 0 0 0 0 0 8.0140 4.9827 2.4038 N 0 0 0 0 0 0 7.9205 4.6140 3.3349 H 0 0 0 0 0 0 9.0245 5.6714 1.8624 C 0 0 0 0 0 0 8.8215 6.0127 0.5908 N 0 0 0 0 0 0 7.5718 5.5016 0.2826 N 0 0 0 0 0 0 -7.3689 -3.6050 1.9113 H 0 0 0 0 0 0 -7.3203 -5.3643 1.9905 H 0 0 0 0 0 0 -5.9664 -4.4175 2.6022 H 0 0 0 0 0 0 -6.8339 -4.6127 -0.3406 H 0 0 0 0 0 0 -5.4395 -5.4094 0.3396 H 0 0 0 0 0 0 -6.7719 -2.2544 -0.9497 H 0 0 0 0 0 0 -5.3840 -0.2376 -1.3837 H 0 0 0 0 0 0 -3.4801 -4.0301 1.2124 H 0 0 0 0 0 0 0.3566 0.3645 0.3877 H 0 0 0 0 0 0 1.9479 0.8808 -0.9846 H 0 0 0 0 0 0 4.1952 1.8909 -0.8520 H 0 0 0 0 0 0 2.4723 5.5613 0.6227 H 0 0 0 0 0 0 0.2125 4.5496 0.5027 H 0 0 0 0 0 0 5.5109 4.0040 -0.8180 H 0 0 0 0 0 0 4.8138 5.4907 -0.1915 H 0 0 0 0 0 0 9.9248 5.9299 2.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03358574 > -19.8313 > 4.96577e-05 > 1 > ZINC03358574-3427 $$$$ ZINC03358843 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.6663 -6.5787 1.1637 C 0 0 0 0 0 0 -9.5387 -5.8341 0.4718 C 0 0 0 0 0 0 -8.2792 -5.7475 1.0998 C 0 0 0 0 0 0 -7.2180 -5.0619 0.4806 C 0 0 0 0 0 0 -7.4045 -4.4483 -0.7754 C 0 0 0 0 0 0 -8.6618 -4.5410 -1.4071 C 0 0 0 0 0 0 -9.7309 -5.2270 -0.7918 C 0 0 0 0 0 0 -11.0739 -5.3014 -1.4968 C 0 0 0 0 0 0 -6.4066 -3.7967 -1.4016 N 0 0 0 0 0 0 -5.3312 -3.0261 -0.9744 C 0 0 0 0 0 0 -4.9967 -2.8111 0.3022 N 0 0 0 0 0 0 -3.8759 -2.0023 0.4197 N 0 0 0 0 0 0 -3.3971 -1.6260 -0.7713 C 0 0 0 0 0 0 -4.2930 -2.2417 -2.1531 S 0 0 0 0 0 0 -1.9858 -0.5960 -1.0089 S 0 0 0 0 0 0 -1.5288 -0.3058 0.7385 C 0 0 0 0 0 0 -0.3141 0.5703 0.9974 C 0 0 0 0 0 0 0.2879 1.0363 -0.1729 N 0 0 0 0 0 0 -0.1058 0.7719 -1.0621 H 0 0 0 0 0 0 1.3712 1.8235 -0.1737 C 0 0 0 0 0 0 1.8915 2.2272 -1.2119 O 0 0 0 0 0 0 1.9047 2.1778 1.1856 C 0 0 0 0 0 0 3.0409 2.9995 1.3399 C 0 0 0 0 0 0 3.5124 3.3104 2.6301 C 0 0 0 0 0 0 2.8489 2.8006 3.7632 C 0 0 0 0 0 0 1.7140 1.9798 3.6105 C 0 0 0 0 0 0 1.2330 1.6619 2.3240 C 0 0 0 0 0 0 0.0984 0.8406 2.1984 N 0 0 0 0 0 0 -11.5092 -5.9118 1.3455 H 0 0 0 0 0 0 -11.0076 -7.4120 0.5493 H 0 0 0 0 0 0 -10.3465 -6.9816 2.1250 H 0 0 0 0 0 0 -8.1150 -6.2073 2.0632 H 0 0 0 0 0 0 -6.2621 -5.0181 0.9811 H 0 0 0 0 0 0 -8.8169 -4.0776 -2.3701 H 0 0 0 0 0 0 -11.8506 -4.8395 -0.8870 H 0 0 0 0 0 0 -11.0516 -4.7843 -2.4562 H 0 0 0 0 0 0 -11.3501 -6.3394 -1.6832 H 0 0 0 0 0 0 -6.5549 -3.7201 -2.3946 H 0 0 0 0 0 0 -1.3549 -1.2714 1.2153 H 0 0 0 0 0 0 -2.3821 0.1428 1.2491 H 0 0 0 0 0 0 3.5484 3.3896 0.4686 H 0 0 0 0 0 0 4.3826 3.9397 2.7498 H 0 0 0 0 0 0 3.2105 3.0391 4.7528 H 0 0 0 0 0 0 1.2119 1.5935 4.4860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03358843 > -30.8588 > 0.000119116 > 1 > ZINC03358843-3428 $$$$ ZINC03359496 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.0429 7.0419 -5.2230 C 0 0 0 0 0 0 -9.1286 6.2925 -4.3073 C 0 0 0 0 0 0 -9.3744 5.9255 -3.0068 C 0 0 0 0 0 0 -8.0341 5.0602 -2.3029 S 0 0 0 0 0 0 -7.1796 5.2346 -3.8348 C 0 0 0 0 0 0 -7.8699 5.8938 -4.7667 N 0 0 0 0 0 0 -5.8902 4.7750 -4.1630 N 0 0 0 0 0 0 -5.0283 4.1102 -3.3824 C 0 0 0 0 0 0 -5.2694 3.7037 -2.2481 O 0 0 0 0 0 0 -3.7118 3.7926 -4.0293 C 0 0 0 0 0 0 -3.0819 4.7094 -4.9064 C 0 0 0 0 0 0 -1.8327 4.4024 -5.4844 C 0 0 0 0 0 0 -1.1958 3.1834 -5.1792 C 0 0 0 0 0 0 -1.8116 2.2798 -4.2924 C 0 0 0 0 0 0 -3.0628 2.5768 -3.7209 C 0 0 0 0 0 0 -0.9786 0.7518 -3.8682 S 0 0 0 0 0 0 -0.0554 0.4124 -4.9598 O 0 0 0 0 0 0 -1.9675 -0.2176 -3.3757 O 0 0 0 0 0 0 -0.0101 1.2226 -2.5366 N 0 0 2 0 0 0 -0.6230 1.5079 -1.2415 C 0 0 1 0 0 0 -1.6836 1.7182 -1.3850 H 0 0 0 0 0 0 -0.5081 0.2553 -0.3535 C 0 0 0 0 0 0 -0.7627 0.5694 1.1220 C 0 0 0 0 0 0 0.2545 1.5906 1.6413 C 0 0 0 0 0 0 0.3785 2.8096 0.7414 C 0 0 0 0 0 0 -0.0284 2.7700 -0.6172 C 0 0 0 0 0 0 0.0814 3.9398 -1.4035 C 0 0 0 0 0 0 0.6126 5.1238 -0.8591 C 0 0 0 0 0 0 1.0336 5.1519 0.4823 C 0 0 0 0 0 0 0.9140 3.9988 1.2795 C 0 0 0 0 0 0 -9.5935 7.9823 -5.5425 H 0 0 0 0 0 0 -10.2639 6.4605 -6.1183 H 0 0 0 0 0 0 -10.9913 7.2765 -4.7399 H 0 0 0 0 0 0 -10.2598 6.1078 -2.4165 H 0 0 0 0 0 0 -5.5873 4.9811 -5.0987 H 0 0 0 0 0 0 -3.5426 5.6607 -5.1342 H 0 0 0 0 0 0 -1.3587 5.1041 -6.1563 H 0 0 0 0 0 0 -0.2373 2.9371 -5.6137 H 0 0 0 0 0 0 -3.5182 1.8696 -3.0408 H 0 0 0 0 0 0 0.7280 1.8714 -2.7983 H 0 0 0 0 0 0 -1.1912 -0.5183 -0.7072 H 0 0 0 0 0 0 0.4956 -0.1635 -0.4409 H 0 0 0 0 0 0 -1.7719 0.9684 1.2335 H 0 0 0 0 0 0 -0.7192 -0.3414 1.7196 H 0 0 0 0 0 0 1.2390 1.1268 1.7160 H 0 0 0 0 0 0 -0.0210 1.9043 2.6491 H 0 0 0 0 0 0 -0.2525 3.9408 -2.4301 H 0 0 0 0 0 0 0.6928 6.0121 -1.4687 H 0 0 0 0 0 0 1.4414 6.0596 0.9030 H 0 0 0 0 0 0 1.2326 4.0318 2.3115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03359496 > 20_S_19_26_22_21 > -37.307 > 6.87186e-05 > 1 > 19_S_16_20_40 > 20_S_19_26_22_21 > 19_S_16_20_40 > 20_S_19_26_22_21 > ZINC03359496-3429 $$$$ ZINC03360022 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0331 1.1444 1.0101 C 0 0 0 0 0 0 -0.3299 -0.2154 1.2911 O 0 0 0 0 0 0 -1.4806 -0.7531 0.7580 C 0 0 0 0 0 0 -2.3924 -0.0407 -0.0585 C 0 0 0 0 0 0 -3.5464 -0.6745 -0.5609 C 0 0 0 0 0 0 -3.8188 -2.0277 -0.2614 C 0 0 0 0 0 0 -2.9060 -2.7341 0.5532 C 0 0 0 0 0 0 -1.7521 -2.1019 1.0553 C 0 0 0 0 0 0 -5.0237 -2.6838 -0.7944 C 0 0 0 0 0 0 -5.8928 -2.2165 -1.7548 C 0 0 0 0 0 0 -7.2014 -3.3191 -2.0873 S 0 0 0 0 0 0 -6.5182 -4.4080 -0.8879 C 0 0 0 0 0 0 -5.4069 -3.9464 -0.3159 N 0 0 0 0 0 0 -7.0033 -5.6683 -0.4836 N 0 0 0 0 0 0 -8.0910 -6.3156 -0.9272 C 0 0 0 0 0 0 -8.8470 -5.8920 -1.7973 O 0 0 0 0 0 0 -8.3700 -7.6765 -0.2941 C 0 0 0 0 0 0 -9.6249 -7.6538 0.6068 C 0 0 1 0 0 0 -10.3236 -6.9013 0.2350 H 0 0 0 0 0 0 -10.3725 -8.9924 0.5085 C 0 0 0 0 0 0 -11.0895 -9.2171 -0.4604 O 0 0 0 0 0 0 -10.2131 -9.9358 1.4478 N 0 0 0 0 0 0 -9.3952 -9.8887 2.6053 C 0 0 0 0 0 0 -9.1345 -11.0963 3.2870 C 0 0 0 0 0 0 -8.3417 -11.0982 4.4517 C 0 0 0 0 0 0 -7.8118 -9.8914 4.9476 C 0 0 0 0 0 0 -8.0761 -8.6810 4.2786 C 0 0 0 0 0 0 -8.8631 -8.6798 3.1115 C 0 0 0 0 0 0 -9.2012 -7.1574 2.3044 S 0 0 0 0 0 0 0.9011 1.4173 1.5007 H 0 0 0 0 0 0 0.0958 1.3114 -0.0601 H 0 0 0 0 0 0 -0.8107 1.8087 1.3895 H 0 0 0 0 0 0 -2.2306 0.9950 -0.3142 H 0 0 0 0 0 0 -4.2254 -0.1047 -1.1760 H 0 0 0 0 0 0 -3.0847 -3.7708 0.7980 H 0 0 0 0 0 0 -1.0654 -2.6579 1.6766 H 0 0 0 0 0 0 -5.8445 -1.2862 -2.2971 H 0 0 0 0 0 0 -6.4694 -6.1108 0.2451 H 0 0 0 0 0 0 -8.5041 -8.3735 -1.1237 H 0 0 0 0 0 0 -7.5031 -8.0373 0.2598 H 0 0 0 0 0 0 -10.7101 -10.7926 1.2673 H 0 0 0 0 0 0 -9.5372 -12.0304 2.9227 H 0 0 0 0 0 0 -8.1432 -12.0268 4.9681 H 0 0 0 0 0 0 -7.2078 -9.8920 5.8439 H 0 0 0 0 0 0 -7.6790 -7.7525 4.6626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03360022 > 18_S_29_20_17_19 > -17.0481 > 9.3379e-05 > 1 > 18_S_29_20_17_19 > 18_S_29_20_17_19 > ZINC03360022-3430 $$$$ ZINC03360161 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.4297 -2.4085 -2.4100 C 0 0 0 0 0 0 4.2469 -1.4168 -2.9913 C 0 0 0 0 0 0 4.8219 -0.4016 -2.1889 C 0 0 0 0 0 0 4.5552 -0.3825 -0.8028 C 0 0 0 0 0 0 3.7263 -1.3640 -0.2299 C 0 0 0 0 0 0 3.1695 -2.3840 -1.0254 C 0 0 0 0 0 0 3.3805 -1.3128 1.5272 S 0 0 0 0 0 0 4.5465 -0.7366 2.2127 O 0 0 0 0 0 0 2.8453 -2.6213 1.9326 O 0 0 0 0 0 0 2.0846 -0.1645 1.6479 N 0 0 0 0 0 0 0.7203 -0.5617 1.2501 C 0 0 0 0 0 0 0.3500 0.0098 -0.1298 C 0 0 0 0 0 0 0.5380 1.5309 -0.1639 C 0 0 0 0 0 0 1.9821 1.8820 0.2129 C 0 0 0 0 0 0 2.3715 1.2838 1.5785 C 0 0 0 0 0 0 5.6598 0.6859 -2.7914 C 0 0 0 0 0 0 5.5888 1.8375 -2.3652 O 0 0 0 0 0 0 6.5011 0.2888 -3.7578 N 0 0 0 0 0 0 7.3336 1.1205 -4.4291 N 0 0 0 0 0 0 8.1160 0.5970 -5.3040 C 0 0 0 0 0 0 9.0603 1.4052 -6.0922 C 0 0 0 0 0 0 9.1594 2.8052 -5.9268 C 0 0 0 0 0 0 10.0715 3.5558 -6.6947 C 0 0 0 0 0 0 10.9059 2.9193 -7.6468 C 0 0 0 0 0 0 10.8022 1.5230 -7.8061 C 0 0 0 0 0 0 9.8910 0.7707 -7.0394 C 0 0 0 0 0 0 11.8270 3.5650 -8.4440 O 0 0 0 0 0 0 12.0016 4.9122 -8.3679 C 0 0 0 0 0 0 10.8664 5.5821 -8.6877 F 0 0 0 0 0 0 12.4147 5.2941 -7.1338 F 0 0 0 0 0 0 2.9928 -3.1822 -3.0255 H 0 0 0 0 0 0 4.4116 -1.4324 -4.0595 H 0 0 0 0 0 0 4.9712 0.3921 -0.1729 H 0 0 0 0 0 0 2.5402 -3.1339 -0.5678 H 0 0 0 0 0 0 0.0213 -0.1969 2.0034 H 0 0 0 0 0 0 0.6276 -1.6484 1.2519 H 0 0 0 0 0 0 -0.6843 -0.2419 -0.3671 H 0 0 0 0 0 0 0.9623 -0.4548 -0.9030 H 0 0 0 0 0 0 0.3024 1.9197 -1.1549 H 0 0 0 0 0 0 -0.1527 2.0061 0.5339 H 0 0 0 0 0 0 2.6580 1.5252 -0.5631 H 0 0 0 0 0 0 2.1061 2.9653 0.2390 H 0 0 0 0 0 0 1.8115 1.7816 2.3708 H 0 0 0 0 0 0 3.4248 1.4721 1.7906 H 0 0 0 0 0 0 6.5423 -0.6873 -4.0026 H 0 0 0 0 0 0 8.0969 -0.4793 -5.4840 H 0 0 0 0 0 0 8.5355 3.3168 -5.2068 H 0 0 0 0 0 0 10.1115 4.6225 -6.5329 H 0 0 0 0 0 0 11.4327 1.0246 -8.5279 H 0 0 0 0 0 0 9.8376 -0.2982 -7.1866 H 0 0 0 0 0 0 12.7712 5.2052 -9.0805 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 51 1 0 0 0 M END > ZINC03360161 > 9.65728 > 4.70276e-05 > 1 > ZINC03360161-3431 $$$$ ZINC03360818 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.2280 9.2765 -3.7736 C 0 0 0 0 0 0 0.0587 8.5202 -3.4409 C 0 0 0 0 0 0 0.3400 8.7148 -2.0631 O 0 0 0 0 0 0 1.4263 8.0709 -1.5061 C 0 0 0 0 0 0 2.3426 7.2952 -2.2631 C 0 0 0 0 0 0 3.4204 6.6423 -1.6333 C 0 0 0 0 0 0 3.6013 6.7522 -0.2432 C 0 0 0 0 0 0 2.7083 7.5196 0.5209 C 0 0 0 0 0 0 1.6325 8.1757 -0.1072 C 0 0 0 0 0 0 0.5111 9.1175 0.9346 S 0 0 0 0 0 0 0.4083 10.4965 0.4375 O 0 0 0 0 0 0 0.7982 8.8395 2.3503 O 0 0 0 0 0 0 -1.0299 8.4129 0.6254 N 0 0 0 0 0 0 -1.3229 7.1080 0.5086 C 0 0 0 0 0 0 -2.2025 6.6873 -0.5081 C 0 0 0 0 0 0 -2.4977 5.3210 -0.6725 C 0 0 0 0 0 0 -1.9152 4.3552 0.1822 C 0 0 0 0 0 0 -1.0596 4.7842 1.2183 C 0 0 0 0 0 0 -0.7615 6.1504 1.3788 C 0 0 0 0 0 0 -2.1813 2.9631 0.0826 N 0 0 0 0 0 0 -2.5776 2.2595 -0.9917 C 0 0 0 0 0 0 -2.7553 2.7326 -2.1110 O 0 0 0 0 0 0 -2.7866 0.7678 -0.7705 C 0 0 0 0 0 0 5.0513 5.8572 0.6004 Br 0 0 0 0 0 0 -2.0654 8.9033 -3.1844 H 0 0 0 0 0 0 -1.1192 10.3412 -3.5650 H 0 0 0 0 0 0 -1.4846 9.1659 -4.8273 H 0 0 0 0 0 0 0.8768 8.9003 -4.0546 H 0 0 0 0 0 0 -0.0733 7.4591 -3.6595 H 0 0 0 0 0 0 2.2406 7.1798 -3.3312 H 0 0 0 0 0 0 4.1110 6.0510 -2.2172 H 0 0 0 0 0 0 2.8447 7.6054 1.5887 H 0 0 0 0 0 0 -1.5721 9.0274 0.0405 H 0 0 0 0 0 0 -2.6507 7.4038 -1.1805 H 0 0 0 0 0 0 -3.1791 5.0345 -1.4599 H 0 0 0 0 0 0 -0.6153 4.0710 1.8969 H 0 0 0 0 0 0 -0.1037 6.4549 2.1803 H 0 0 0 0 0 0 -1.9968 2.4217 0.9116 H 0 0 0 0 0 0 -3.1409 0.2951 -1.6872 H 0 0 0 0 0 0 -1.8516 0.2882 -0.4815 H 0 0 0 0 0 0 -3.5295 0.5949 0.0081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03360818 > -20.5215 > 8.58253e-05 > 1 > ZINC03360818-3432 $$$$ ZINC03361085 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8487 9.1528 -1.4666 C 0 0 0 0 0 0 2.2774 10.6269 -1.5930 C 0 0 0 0 0 0 3.3894 10.7362 -2.6504 C 0 0 0 0 0 0 2.8047 11.1568 -0.2474 C 0 0 0 0 0 0 1.1623 11.4773 -2.0478 N 0 0 2 0 0 0 -0.4608 11.4330 -1.4481 S 0 0 0 0 0 0 -1.1295 12.6303 -1.9750 O 0 0 0 0 0 0 -0.3978 11.1945 0.0015 O 0 0 0 0 0 0 -1.1982 9.9973 -2.2491 C 0 0 0 0 0 0 -1.8009 9.0222 -1.4275 C 0 0 0 0 0 0 -2.3714 7.8588 -1.9880 C 0 0 0 0 0 0 -2.3561 7.6938 -3.3922 C 0 0 0 0 0 0 -1.7556 8.6671 -4.2151 C 0 0 0 0 0 0 -1.1699 9.8200 -3.6542 C 0 0 0 0 0 0 -0.4368 10.9624 -4.7265 Cl 0 0 0 0 0 0 -3.0205 6.8457 -1.0908 C 0 0 0 0 0 0 -3.5527 7.1826 -0.0372 O 0 0 0 0 0 0 -2.9150 5.5734 -1.4885 N 0 0 0 0 0 0 -3.4031 4.4167 -0.7495 C 0 0 1 0 0 0 -3.2957 4.6054 0.3213 H 0 0 0 0 0 0 -4.8997 4.1968 -1.0487 C 0 0 0 0 0 0 -5.3762 2.8109 -0.6084 C 0 0 0 0 0 0 -4.6020 1.7084 -1.3375 C 0 0 0 0 0 0 -3.0966 1.9194 -1.3061 C 0 0 0 0 0 0 -2.5308 3.1929 -1.0369 C 0 0 0 0 0 0 -1.1235 3.3280 -1.0078 C 0 0 0 0 0 0 -0.2896 2.2230 -1.2613 C 0 0 0 0 0 0 -0.8558 0.9670 -1.5423 C 0 0 0 0 0 0 -2.2545 0.8169 -1.5625 C 0 0 0 0 0 0 1.4463 8.7646 -2.4025 H 0 0 0 0 0 0 2.6969 8.5231 -1.1952 H 0 0 0 0 0 0 1.0975 9.0138 -0.6886 H 0 0 0 0 0 0 3.7248 11.7674 -2.7726 H 0 0 0 0 0 0 4.2624 10.1449 -2.3706 H 0 0 0 0 0 0 3.0553 10.3802 -3.6259 H 0 0 0 0 0 0 2.0659 11.0624 0.5483 H 0 0 0 0 0 0 3.6911 10.6098 0.0754 H 0 0 0 0 0 0 3.0763 12.2111 -0.3128 H 0 0 0 0 0 0 1.1924 11.7729 -3.0232 H 0 0 0 0 0 0 -1.8224 9.1710 -0.3563 H 0 0 0 0 0 0 -2.8153 6.8297 -3.8516 H 0 0 0 0 0 0 -1.7472 8.5339 -5.2875 H 0 0 0 0 0 0 -2.4104 5.3814 -2.3379 H 0 0 0 0 0 0 -5.0783 4.2901 -2.1208 H 0 0 0 0 0 0 -5.4948 4.9757 -0.5695 H 0 0 0 0 0 0 -6.4461 2.6982 -0.7857 H 0 0 0 0 0 0 -5.2272 2.7091 0.4676 H 0 0 0 0 0 0 -4.9132 1.6676 -2.3821 H 0 0 0 0 0 0 -4.8455 0.7385 -0.9014 H 0 0 0 0 0 0 -0.6736 4.2830 -0.7774 H 0 0 0 0 0 0 0.7844 2.3373 -1.2340 H 0 0 0 0 0 0 -0.2179 0.1166 -1.7355 H 0 0 0 0 0 0 -2.6802 -0.1536 -1.7740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03361085 > 19_S_18_25_21_20 > -6.76033 > 7.52424e-05 > 1 > 5_R_6_2_39 > 19_S_18_25_21_20 > 5_R_6_2_39 > 19_S_18_25_21_20 > ZINC03361085-3433 $$$$ ZINC03361462 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.7372 4.9844 0.4534 C 0 0 0 0 0 0 11.1982 5.0688 0.0425 C 0 0 0 0 0 0 12.1041 4.1252 0.5692 C 0 0 0 0 0 0 13.4678 4.1809 0.2314 C 0 0 0 0 0 0 13.9351 5.1834 -0.6365 C 0 0 0 0 0 0 13.0416 6.1314 -1.1762 C 0 0 0 0 0 0 11.6657 6.0725 -0.8440 C 0 0 0 0 0 0 10.8271 6.9917 -1.3566 N 0 0 0 0 0 0 9.8096 6.8977 -2.2954 C 0 0 0 0 0 0 9.3371 5.7514 -2.7942 N 0 0 0 0 0 0 8.3163 5.9637 -3.7096 N 0 0 0 0 0 0 8.0502 7.2643 -3.8756 C 0 0 0 0 0 0 9.0512 8.3505 -2.9222 S 0 0 0 0 0 0 6.8271 7.9044 -4.9696 S 0 0 0 0 0 0 5.7574 6.4354 -5.0994 C 0 0 0 0 0 0 4.4802 6.6819 -5.8961 C 0 0 0 0 0 0 3.4161 6.2631 -5.4481 O 0 0 0 0 0 0 4.6420 7.3445 -7.0521 N 0 0 0 0 0 0 3.7258 7.7091 -7.9600 C 0 0 0 0 0 0 2.5135 7.5154 -7.8764 O 0 0 0 0 0 0 4.3102 8.4647 -9.1007 C 0 0 0 0 0 0 5.5758 8.4080 -9.6257 C 0 0 0 0 0 0 5.6386 9.3088 -10.7232 C 0 0 0 0 0 0 4.4074 9.8834 -10.8531 C 0 0 0 0 0 0 3.5764 9.3710 -9.8697 N 0 0 0 0 0 0 2.1817 9.7519 -9.7059 C 0 0 0 0 0 0 13.5757 7.1942 -2.1222 C 0 0 0 0 0 0 9.1546 4.4991 -0.3293 H 0 0 0 0 0 0 9.6178 4.4083 1.3706 H 0 0 0 0 0 0 9.3217 5.9763 0.6302 H 0 0 0 0 0 0 11.7554 3.3530 1.2391 H 0 0 0 0 0 0 14.1555 3.4542 0.6394 H 0 0 0 0 0 0 14.9848 5.2160 -0.8889 H 0 0 0 0 0 0 11.1832 7.9285 -1.2631 H 0 0 0 0 0 0 5.4857 6.1066 -4.0949 H 0 0 0 0 0 0 6.3072 5.6155 -5.5627 H 0 0 0 0 0 0 5.5770 7.6344 -7.2701 H 0 0 0 0 0 0 6.3784 7.7779 -9.2716 H 0 0 0 0 0 0 6.4903 9.5074 -11.3586 H 0 0 0 0 0 0 4.0445 10.6107 -11.5663 H 0 0 0 0 0 0 1.5372 8.9040 -9.9411 H 0 0 0 0 0 0 1.9974 10.0675 -8.6785 H 0 0 0 0 0 0 1.9304 10.5767 -10.3728 H 0 0 0 0 0 0 13.4537 8.1861 -1.6877 H 0 0 0 0 0 0 14.6349 7.0454 -2.3323 H 0 0 0 0 0 0 13.0392 7.1594 -3.0708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03361462 > -36.9037 > 7.65293e-05 > 1 > ZINC03361462-3434 $$$$ ZINC03362191 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.4155 1.2928 -2.8830 C 0 0 0 0 0 0 -8.4139 1.7246 -1.5300 O 0 0 0 0 0 0 -9.5951 1.6516 -0.8178 C 0 0 0 0 0 0 -10.8131 1.1696 -1.3590 C 0 0 0 0 0 0 -11.9763 1.1262 -0.5680 C 0 0 0 0 0 0 -11.9376 1.5620 0.7677 C 0 0 0 0 0 0 -10.7348 2.0426 1.3164 C 0 0 0 0 0 0 -9.5600 2.0892 0.5264 C 0 0 0 0 0 0 -8.3004 2.5566 0.9884 N 0 0 0 0 0 0 -7.9194 3.0347 2.1840 C 0 0 0 0 0 0 -8.6626 3.1551 3.1538 O 0 0 0 0 0 0 -6.4538 3.4504 2.3199 C 0 0 0 0 0 0 -5.4457 3.2260 0.8128 S 0 0 0 0 0 0 -3.9081 3.8161 1.4382 C 0 0 0 0 0 0 -3.6413 4.2781 2.6744 N 0 0 0 0 0 0 -2.2635 4.6424 2.7188 N 0 0 0 0 0 0 -1.7914 4.3824 1.5274 C 0 0 0 0 0 0 -2.7722 3.8897 0.7640 N 0 0 0 0 0 0 -2.3233 3.6086 -0.4753 C 0 0 0 0 0 0 -2.9319 3.0907 -1.6143 C 0 0 0 0 0 0 -2.0967 2.9432 -2.7427 C 0 0 0 0 0 0 -0.7307 3.3025 -2.7043 C 0 0 0 0 0 0 -0.1321 3.8268 -1.5373 C 0 0 0 0 0 0 -0.9607 3.9696 -0.4292 C 0 0 0 0 0 0 -0.6513 4.4464 0.8196 N 0 0 0 0 0 0 0.2636 4.7668 1.0952 H 0 0 0 0 0 0 -13.3676 1.5056 1.7302 Cl 0 0 0 0 0 0 -9.0994 1.8868 -3.4908 H 0 0 0 0 0 0 -7.4157 1.4139 -3.3000 H 0 0 0 0 0 0 -8.6804 0.2378 -2.9649 H 0 0 0 0 0 0 -10.8843 0.8262 -2.3791 H 0 0 0 0 0 0 -12.9024 0.7581 -0.9845 H 0 0 0 0 0 0 -10.7446 2.3680 2.3447 H 0 0 0 0 0 0 -7.5651 2.5221 0.2942 H 0 0 0 0 0 0 -6.0114 2.8765 3.1350 H 0 0 0 0 0 0 -6.4238 4.4992 2.6176 H 0 0 0 0 0 0 -3.9757 2.8156 -1.6453 H 0 0 0 0 0 0 -2.5126 2.5457 -3.6575 H 0 0 0 0 0 0 -0.1269 3.1731 -3.5913 H 0 0 0 0 0 0 0.9134 4.0983 -1.5187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03362191 > 5.83434 > 0.000109417 > 1 > ZINC03362191-3435 $$$$ ZINC03362241 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.5099 4.3130 -6.9547 C 0 0 0 0 0 0 -3.0695 4.4222 -6.8071 N 0 0 0 0 0 0 -2.3027 3.6349 -5.9436 C 0 0 0 0 0 0 -0.9393 3.7948 -5.8231 C 0 0 0 0 0 0 -0.2625 4.8301 -6.6287 C 0 0 0 0 0 0 0.9539 5.0433 -6.6145 O 0 0 0 0 0 0 -1.0830 5.5829 -7.4908 N 0 0 0 0 0 0 -2.4641 5.3915 -7.6370 C 0 0 0 0 0 0 -3.1226 6.0363 -8.4575 O 0 0 0 0 0 0 -0.4299 6.5854 -8.3141 C 0 0 0 0 0 0 -0.1513 2.9396 -4.8663 C 0 0 0 0 0 0 -0.5128 1.8051 -4.5291 O 0 0 0 0 0 0 1.1464 3.4849 -4.2532 C 0 0 0 0 0 0 1.5700 2.7024 -2.6652 S 0 0 0 0 0 0 3.1242 3.3901 -2.1888 C 0 0 0 0 0 0 3.8599 2.9660 -1.0496 C 0 0 0 0 0 0 3.6791 1.9666 -0.0014 C 0 0 0 0 0 0 4.7209 1.9852 0.8937 C 0 0 0 0 0 0 5.9564 3.1530 0.5456 S 0 0 0 0 0 0 5.0778 3.6919 -0.8752 C 0 0 0 0 0 0 5.5500 4.6886 -1.6735 N 0 0 0 0 0 0 4.7369 4.9511 -2.6899 C 0 0 0 0 0 0 3.5774 4.3768 -2.9872 N 0 0 0 0 0 0 2.5215 1.0847 0.0520 C 0 0 0 0 0 0 1.4481 1.3822 0.9155 C 0 0 0 0 0 0 0.3282 0.5296 0.9708 C 0 0 0 0 0 0 0.2813 -0.6248 0.1651 C 0 0 0 0 0 0 1.3560 -0.9275 -0.6935 C 0 0 0 0 0 0 2.4763 -0.0755 -0.7474 C 0 0 0 0 0 0 -3.0101 2.6812 -5.2164 N 0 0 0 0 0 0 -4.6948 3.7330 -7.8599 H 0 0 0 0 0 0 -4.9436 3.8365 -6.0785 H 0 0 0 0 0 0 -4.9368 5.3157 -7.0258 H 0 0 0 0 0 0 0.0902 6.0516 -9.1107 H 0 0 0 0 0 0 -1.1552 7.2885 -8.7238 H 0 0 0 0 0 0 0.2671 7.1440 -7.6868 H 0 0 0 0 0 0 1.0594 4.5591 -4.0912 H 0 0 0 0 0 0 1.9663 3.3233 -4.9529 H 0 0 0 0 0 0 4.8324 1.3505 1.7612 H 0 0 0 0 0 0 5.0588 5.7351 -3.3597 H 0 0 0 0 0 0 1.4793 2.2693 1.5311 H 0 0 0 0 0 0 -0.4964 0.7637 1.6279 H 0 0 0 0 0 0 -0.5798 -1.2762 0.2029 H 0 0 0 0 0 0 1.3195 -1.8100 -1.3153 H 0 0 0 0 0 0 3.2963 -0.3082 -1.4108 H 0 0 0 0 0 0 -2.4692 1.9686 -4.7272 H 0 0 0 0 0 0 -3.9255 2.3803 -5.5148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03362241 > -3.38237 > 0.000114631 > 1 > ZINC03362241-3436 $$$$ ZINC03362789 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8780 2.0103 0.8159 C 0 0 0 0 0 0 -0.8952 3.5300 0.8315 C 0 0 0 0 0 0 -0.7704 4.1953 2.0685 C 0 0 0 0 0 0 -0.8019 5.5998 2.1286 C 0 0 0 0 0 0 -0.9590 6.3491 0.9493 C 0 0 0 0 0 0 -1.0798 5.6994 -0.2964 C 0 0 0 0 0 0 -1.0407 4.2847 -0.3605 C 0 0 0 0 0 0 -1.1708 3.6783 -1.5546 N 0 0 0 0 0 0 -0.2700 2.9707 -2.3383 C 0 0 0 0 0 0 0.9514 2.5963 -1.9461 N 0 0 0 0 0 0 1.6255 1.8989 -2.9382 N 0 0 0 0 0 0 0.8954 1.7715 -4.0522 C 0 0 0 0 0 0 -0.7002 2.5062 -3.9747 S 0 0 0 0 0 0 1.4247 0.9487 -5.5178 S 0 0 0 0 0 0 3.0949 0.4310 -4.9823 C 0 0 0 0 0 0 3.8993 -0.3452 -6.0268 C 0 0 0 0 0 0 5.0347 -0.7164 -5.7407 O 0 0 0 0 0 0 3.2957 -0.5708 -7.2050 N 0 0 0 0 0 0 3.7434 -1.2447 -8.3717 C 0 0 0 0 0 0 5.0178 -1.8467 -8.5065 C 0 0 0 0 0 0 5.3720 -2.4934 -9.7045 C 0 0 0 0 0 0 4.4598 -2.5437 -10.7731 C 0 0 0 0 0 0 3.1915 -1.9471 -10.6455 C 0 0 0 0 0 0 2.8225 -1.2925 -9.4435 C 0 0 0 0 0 0 1.5979 -0.6848 -9.2438 O 0 0 0 0 0 0 0.6505 -0.7177 -10.3010 C 0 0 0 0 0 0 -1.2335 6.5378 -1.5546 C 0 0 0 0 0 0 0.1059 1.6494 0.5172 H 0 0 0 0 0 0 -1.1036 1.6025 1.8009 H 0 0 0 0 0 0 -1.6174 1.6174 0.1182 H 0 0 0 0 0 0 -0.6515 3.6286 2.9802 H 0 0 0 0 0 0 -0.7053 6.1021 3.0803 H 0 0 0 0 0 0 -0.9807 7.4273 1.0077 H 0 0 0 0 0 0 -1.9369 4.0496 -2.0913 H 0 0 0 0 0 0 3.6708 1.3131 -4.7001 H 0 0 0 0 0 0 3.0092 -0.1924 -4.0916 H 0 0 0 0 0 0 2.3583 -0.1980 -7.2799 H 0 0 0 0 0 0 5.7432 -1.8278 -7.7080 H 0 0 0 0 0 0 6.3463 -2.9506 -9.8002 H 0 0 0 0 0 0 4.7336 -3.0408 -11.6926 H 0 0 0 0 0 0 2.5194 -2.0066 -11.4872 H 0 0 0 0 0 0 0.3734 -1.7413 -10.5566 H 0 0 0 0 0 0 -0.2561 -0.2003 -9.9873 H 0 0 0 0 0 0 1.0276 -0.2111 -11.1904 H 0 0 0 0 0 0 -2.2020 6.3533 -2.0187 H 0 0 0 0 0 0 -1.1610 7.6032 -1.3357 H 0 0 0 0 0 0 -0.4496 6.2904 -2.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03362789 > -26.0866 > 0.000109028 > 1 > ZINC03362789-3437 $$$$ ZINC03362975 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.0191 -5.0574 -0.4550 C 0 0 0 0 0 0 -0.1141 -3.5524 -0.3428 C 0 0 0 0 0 0 1.0322 -2.7466 -0.2099 C 0 0 0 0 0 0 0.9057 -1.3491 -0.1044 C 0 0 0 0 0 0 -0.3727 -0.7384 -0.1280 C 0 0 0 0 0 0 -1.5225 -1.5499 -0.2565 C 0 0 0 0 0 0 -1.3896 -2.9553 -0.3649 C 0 0 0 0 0 0 -2.7618 -0.8582 -0.2716 N 0 0 0 0 0 0 -4.0200 -1.3117 -0.3770 C 0 0 0 0 0 0 -4.3507 -2.4957 -0.3797 O 0 0 0 0 0 0 -5.0672 -0.2332 -0.3944 C 0 0 0 0 0 0 -4.8351 1.0052 -1.0376 C 0 0 0 0 0 0 -5.8337 1.9990 -1.0537 C 0 0 0 0 0 0 -7.0791 1.7725 -0.4316 C 0 0 0 0 0 0 -7.3230 0.5263 0.1847 C 0 0 0 0 0 0 -6.3253 -0.4675 0.2007 C 0 0 0 0 0 0 -8.0064 2.7458 -0.4599 N 0 0 0 0 0 0 -9.3087 3.0532 0.6246 S 0 0 0 0 0 0 -9.7086 4.4391 0.3425 O 0 0 0 0 0 0 -10.2464 1.9302 0.4842 O 0 0 0 0 0 0 -8.6230 3.0236 2.2694 C 0 0 0 0 0 0 -7.9463 4.0443 2.8832 C 0 0 0 0 0 0 -7.5156 3.7102 4.2029 C 0 0 0 0 0 0 -7.8739 2.4386 4.5730 C 0 0 0 0 0 0 -8.7554 1.6252 3.3038 S 0 0 0 0 0 0 -0.5768 0.6251 -0.0340 O 0 0 0 0 0 0 0.5595 1.4642 0.1153 C 0 0 0 0 0 0 -0.0935 -5.5190 0.5262 H 0 0 0 0 0 0 -0.7470 -5.4654 -1.1153 H 0 0 0 0 0 0 0.9929 -5.3377 -0.8577 H 0 0 0 0 0 0 2.0145 -3.1965 -0.1887 H 0 0 0 0 0 0 1.8094 -0.7683 -0.0065 H 0 0 0 0 0 0 -2.2518 -3.5964 -0.4658 H 0 0 0 0 0 0 -2.6660 0.1421 -0.1960 H 0 0 0 0 0 0 -3.8960 1.2004 -1.5352 H 0 0 0 0 0 0 -5.6304 2.9373 -1.5492 H 0 0 0 0 0 0 -8.2779 0.3081 0.6401 H 0 0 0 0 0 0 -6.5290 -1.4196 0.6712 H 0 0 0 0 0 0 -7.8274 3.5258 -1.0684 H 0 0 0 0 0 0 -7.7568 5.0048 2.4266 H 0 0 0 0 0 0 -6.9687 4.4052 4.8244 H 0 0 0 0 0 0 -7.6826 1.9293 5.5074 H 0 0 0 0 0 0 0.2342 2.5022 0.1841 H 0 0 0 0 0 0 1.1106 1.2312 1.0275 H 0 0 0 0 0 0 1.2289 1.3856 -0.7425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03362975 > -8.65312 > 6.95383e-05 > 1 > ZINC03362975-3438 $$$$ ZINC03363254 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.1059 -0.7236 1.8924 C 0 0 0 0 0 0 0.0645 0.2315 1.7747 C 0 0 0 0 0 0 -0.1062 1.5975 2.0770 C 0 0 0 0 0 0 0.9797 2.4870 1.9653 C 0 0 0 0 0 0 2.2523 2.0414 1.5526 C 0 0 0 0 0 0 2.4028 0.6560 1.2493 C 0 0 0 0 0 0 1.3244 -0.2413 1.3570 C 0 0 0 0 0 0 4.0633 0.3347 0.7559 S 0 0 0 0 0 0 4.4180 2.0467 1.0031 C 0 0 0 0 0 0 3.3967 2.8181 1.4009 N 0 0 0 0 0 0 5.7200 2.5448 0.7506 N 0 0 0 0 0 0 6.2361 3.7572 1.0048 C 0 0 0 0 0 0 5.6358 4.6889 1.5406 O 0 0 0 0 0 0 7.6559 3.9211 0.5346 C 0 0 0 0 0 0 8.6084 2.9372 0.8941 C 0 0 0 0 0 0 9.9522 3.0507 0.4925 C 0 0 0 0 0 0 10.3635 4.1568 -0.2699 C 0 0 0 0 0 0 9.4309 5.1463 -0.6285 C 0 0 0 0 0 0 8.0775 5.0428 -0.2380 C 0 0 0 0 0 0 7.1320 6.1568 -0.6793 C 0 0 0 0 0 0 7.2670 7.5631 0.4624 S 0 0 0 0 0 0 5.5686 8.0005 0.5261 C 0 0 0 0 0 0 4.6543 7.2019 1.0825 N 0 0 0 0 0 0 4.8153 6.2799 1.4866 H 0 0 0 0 0 0 3.5199 7.8867 0.9203 C 0 0 0 0 0 0 3.6840 9.0543 0.2978 N 0 0 0 0 0 0 5.0455 9.1305 0.0400 N 0 0 0 0 0 0 -1.6367 -0.7890 0.9421 H 0 0 0 0 0 0 -0.7697 -1.7238 2.1677 H 0 0 0 0 0 0 -1.8099 -0.3873 2.6545 H 0 0 0 0 0 0 -1.0705 1.9691 2.3952 H 0 0 0 0 0 0 0.8481 3.5321 2.1980 H 0 0 0 0 0 0 1.4715 -1.2842 1.1179 H 0 0 0 0 0 0 6.3592 1.8985 0.3175 H 0 0 0 0 0 0 8.3199 2.0929 1.5041 H 0 0 0 0 0 0 10.6714 2.2971 0.7801 H 0 0 0 0 0 0 11.3966 4.2535 -0.5720 H 0 0 0 0 0 0 9.7613 5.9998 -1.2040 H 0 0 0 0 0 0 7.4081 6.5022 -1.6760 H 0 0 0 0 0 0 6.1040 5.8083 -0.7692 H 0 0 0 0 0 0 2.5569 7.5256 1.2514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03363254 > -21.1612 > 9.62964e-05 > 1 > ZINC03363254-3439 $$$$ ZINC03363374 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.4370 6.8207 -1.3226 C 0 0 0 0 0 0 1.7020 5.9290 -0.5185 C 0 0 0 0 0 0 2.3209 4.7752 0.0014 C 0 0 0 0 0 0 3.6796 4.5030 -0.2729 C 0 0 0 0 0 0 4.4069 5.4017 -1.0847 C 0 0 0 0 0 0 3.7902 6.5558 -1.6069 C 0 0 0 0 0 0 4.3313 3.3050 0.2732 C 0 0 0 0 0 0 4.1843 2.7129 1.5147 C 0 0 0 0 0 0 5.1468 1.2622 1.6756 S 0 0 0 0 0 0 5.7404 1.5255 0.0431 C 0 0 0 0 0 0 5.2390 2.6108 -0.5420 N 0 0 0 0 0 0 6.6573 0.7362 -0.6804 N 0 0 0 0 0 0 7.2713 -0.3919 -0.2964 C 0 0 0 0 0 0 7.1139 -0.9301 0.7965 O 0 0 0 0 0 0 8.2262 -1.0337 -1.3076 C 0 0 0 0 0 0 8.3869 -0.1432 -2.8933 S 0 0 0 0 0 0 9.5685 -1.2302 -3.7368 C 0 0 0 0 0 0 9.8982 -0.7138 -5.1412 C 0 0 0 0 0 0 10.8192 -1.5893 -5.7571 O 0 0 0 0 0 0 3.3892 3.1326 2.6662 C 0 0 0 0 0 0 2.5859 2.2038 3.3649 C 0 0 0 0 0 0 1.8141 2.6100 4.4709 C 0 0 0 0 0 0 1.8376 3.9529 4.8914 C 0 0 0 0 0 0 2.6350 4.8869 4.2042 C 0 0 0 0 0 0 3.4064 4.4770 3.0996 C 0 0 0 0 0 0 1.9628 7.7053 -1.7226 H 0 0 0 0 0 0 0.6627 6.1279 -0.3002 H 0 0 0 0 0 0 1.7468 4.0954 0.6145 H 0 0 0 0 0 0 5.4458 5.2040 -1.3065 H 0 0 0 0 0 0 4.3562 7.2367 -2.2260 H 0 0 0 0 0 0 6.8824 1.0569 -1.6107 H 0 0 0 0 0 0 9.2099 -1.1151 -0.8442 H 0 0 0 0 0 0 7.8829 -2.0499 -1.5037 H 0 0 0 0 0 0 10.4786 -1.2981 -3.1393 H 0 0 0 0 0 0 9.1476 -2.2348 -3.7965 H 0 0 0 0 0 0 8.9934 -0.6519 -5.7478 H 0 0 0 0 0 0 10.3274 0.2879 -5.0891 H 0 0 0 0 0 0 11.0177 -1.2660 -6.6241 H 0 0 0 0 0 0 2.5547 1.1703 3.0514 H 0 0 0 0 0 0 1.2042 1.8896 4.9963 H 0 0 0 0 0 0 1.2463 4.2655 5.7400 H 0 0 0 0 0 0 2.6572 5.9185 4.5240 H 0 0 0 0 0 0 4.0153 5.2042 2.5815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03363374 > 4.95172 > 8.73896e-05 > 1 > ZINC03363374-3440 $$$$ ZINC03365178 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.0593 5.1566 10.7533 C 0 0 0 0 0 0 -5.1061 4.7629 9.2924 C 0 0 0 0 0 0 -6.4715 4.7142 8.6394 C 0 0 0 0 0 0 -7.5055 4.9934 9.2562 O 0 0 0 0 0 0 -6.4472 4.3428 7.3350 N 0 0 0 0 0 0 -5.2476 4.0530 6.6394 C 0 0 0 0 0 0 -4.0838 4.1088 7.2297 N 0 0 0 0 0 0 -4.0297 4.4870 8.6552 N 0 0 0 0 0 0 -5.5016 3.6220 4.8855 S 0 0 0 0 0 0 -3.7778 3.3198 4.3929 C 0 0 0 0 0 0 -3.6111 3.0136 2.9056 C 0 0 0 0 0 0 -4.5366 3.2702 2.1360 O 0 0 0 0 0 0 -2.3238 2.4314 2.5177 C 0 0 0 0 0 0 -1.0747 2.3524 3.2421 C 0 0 0 0 0 0 -0.6109 2.7695 4.5200 C 0 0 0 0 0 0 0.7092 2.5236 4.9453 C 0 0 0 0 0 0 1.6132 1.8531 4.1047 C 0 0 0 0 0 0 1.1928 1.4328 2.8319 C 0 0 0 0 0 0 -0.1273 1.6827 2.4080 C 0 0 0 0 0 0 -0.7747 1.3859 1.2205 N 0 0 0 0 0 0 -2.0907 1.8356 1.2958 C 0 0 0 0 0 0 -2.9869 1.6192 0.1631 C 0 0 0 0 0 0 -3.5862 0.3582 -0.0387 C 0 0 0 0 0 0 -4.4441 0.1426 -1.1351 C 0 0 0 0 0 0 -4.7089 1.1903 -2.0378 C 0 0 0 0 0 0 -4.1156 2.4521 -1.8419 C 0 0 0 0 0 0 -3.2573 2.6639 -0.7452 C 0 0 0 0 0 0 -0.1774 0.7092 0.0787 C 0 0 0 0 0 0 -7.6890 4.2518 6.6852 N 0 0 0 0 0 0 -5.6435 4.4557 11.3496 H 0 0 0 0 0 0 -4.0338 5.1555 11.1230 H 0 0 0 0 0 0 -5.4750 6.1553 10.8864 H 0 0 0 0 0 0 -3.3917 2.4875 4.9810 H 0 0 0 0 0 0 -3.1904 4.2061 4.6301 H 0 0 0 0 0 0 -1.2600 3.2899 5.2060 H 0 0 0 0 0 0 1.0302 2.8518 5.9250 H 0 0 0 0 0 0 2.6257 1.6647 4.4349 H 0 0 0 0 0 0 1.8854 0.9195 2.1833 H 0 0 0 0 0 0 -3.3854 -0.4469 0.6527 H 0 0 0 0 0 0 -4.9010 -0.8253 -1.2812 H 0 0 0 0 0 0 -5.3700 1.0279 -2.8768 H 0 0 0 0 0 0 -4.3218 3.2598 -2.5289 H 0 0 0 0 0 0 -2.8089 3.6348 -0.5934 H 0 0 0 0 0 0 -0.4873 -0.3359 0.0695 H 0 0 0 0 0 0 0.9098 0.7575 0.1248 H 0 0 0 0 0 0 -0.4962 1.1834 -0.8500 H 0 0 0 0 0 0 -8.4106 4.4750 7.3721 H 0 0 0 0 0 0 -7.7292 4.9459 5.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03365178 > 47.1066 > 7.34772e-05 > 1 > ZINC03365178-3441 $$$$ ZINC03365555 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0332 3.3251 4.3180 C 0 0 0 0 0 0 2.6534 2.8910 3.9117 C 0 0 0 0 0 0 1.6565 2.1881 4.6457 C 0 0 0 0 0 0 0.5985 2.0605 3.7867 C 0 0 0 0 0 0 0.9214 2.6499 2.6054 O 0 0 0 0 0 0 2.2192 3.1712 2.6933 N 0 0 0 0 0 0 -0.7586 1.4432 3.8635 C 0 0 0 0 0 0 1.7762 1.7022 6.0368 C 0 0 0 0 0 0 2.7944 1.8275 6.7181 O 0 0 0 0 0 0 0.6689 1.0708 6.4762 O 0 0 0 0 0 0 0.6049 0.5076 7.7908 C 0 0 0 0 0 0 1.2659 -0.8805 7.8447 C 0 0 0 0 0 0 0.6153 -1.8464 8.2374 O 0 0 0 0 0 0 2.5505 -0.9531 7.4658 N 0 0 0 0 0 0 3.3609 -2.1020 7.2982 C 0 0 0 0 0 0 3.2826 -3.2340 8.1424 C 0 0 0 0 0 0 4.1498 -4.3251 7.9395 C 0 0 0 0 0 0 5.0981 -4.2893 6.8992 C 0 0 0 0 0 0 5.1810 -3.1618 6.0594 C 0 0 0 0 0 0 4.3175 -2.0652 6.2614 C 0 0 0 0 0 0 4.3652 -0.9754 5.4289 O 0 0 0 0 0 0 5.5002 -0.2090 5.4417 C 0 0 0 0 0 0 5.9355 0.4312 6.6221 C 0 0 0 0 0 0 7.0882 1.2403 6.6031 C 0 0 0 0 0 0 7.8069 1.4152 5.4044 C 0 0 0 0 0 0 7.3711 0.7822 4.2241 C 0 0 0 0 0 0 6.2180 -0.0266 4.2434 C 0 0 0 0 0 0 4.0575 -5.7046 8.9700 Cl 0 0 0 0 0 0 4.6420 2.4700 4.6077 H 0 0 0 0 0 0 3.9931 4.0068 5.1670 H 0 0 0 0 0 0 4.5496 3.8365 3.5055 H 0 0 0 0 0 0 -1.3517 1.9099 4.6494 H 0 0 0 0 0 0 -1.2950 1.5618 2.9219 H 0 0 0 0 0 0 -0.6865 0.3769 4.0768 H 0 0 0 0 0 0 1.0543 1.1649 8.5375 H 0 0 0 0 0 0 -0.4462 0.4074 8.0629 H 0 0 0 0 0 0 2.9384 -0.0915 7.0982 H 0 0 0 0 0 0 2.5674 -3.2763 8.9508 H 0 0 0 0 0 0 5.7601 -5.1290 6.7461 H 0 0 0 0 0 0 5.9044 -3.1377 5.2578 H 0 0 0 0 0 0 5.3835 0.3089 7.5424 H 0 0 0 0 0 0 7.4192 1.7288 7.5082 H 0 0 0 0 0 0 8.6913 2.0364 5.3898 H 0 0 0 0 0 0 7.9189 0.9187 3.3028 H 0 0 0 0 0 0 5.8786 -0.5052 3.3362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03365555 > -26.4115 > 7.7129e-05 > 1 > ZINC03365555-3442 $$$$ ZINC03366558 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -13.2205 3.6067 -1.0041 C 0 0 0 0 0 0 -12.1010 4.4919 -0.4538 C 0 0 0 0 0 0 -10.9114 4.2072 -1.1750 O 0 0 0 0 0 0 -9.7638 4.8924 -0.8409 C 0 0 0 0 0 0 -8.5994 4.5771 -1.5678 C 0 0 0 0 0 0 -7.3802 5.2270 -1.2950 C 0 0 0 0 0 0 -7.3030 6.2115 -0.2876 C 0 0 0 0 0 0 -8.4662 6.5275 0.4457 C 0 0 0 0 0 0 -9.6865 5.8773 0.1746 C 0 0 0 0 0 0 -6.0311 6.8903 -0.0125 C 0 0 0 0 0 0 -5.7990 8.2241 0.2628 C 0 0 0 0 0 0 -4.1066 8.5519 0.5458 S 0 0 0 0 0 0 -3.7679 6.8519 0.2573 C 0 0 0 0 0 0 -4.8517 6.1318 -0.0203 N 0 0 0 0 0 0 -2.5210 6.1949 0.2901 N 0 0 0 0 0 0 -1.3086 6.7199 0.5324 C 0 0 0 0 0 0 -1.1236 7.9138 0.7575 O 0 0 0 0 0 0 -0.2537 5.7069 0.4969 C 0 0 0 0 0 0 -0.4481 4.5079 1.0999 C 0 0 0 0 0 0 0.5906 3.4871 1.1547 C 0 0 0 0 0 0 0.4339 2.3829 1.6622 O 0 0 0 0 0 0 1.7669 3.8210 0.5995 N 0 0 0 0 0 0 2.4919 3.1231 0.6430 H 0 0 0 0 0 0 2.0536 5.0440 -0.0531 C 0 0 0 0 0 0 1.0508 6.0379 -0.1401 C 0 0 0 0 0 0 1.3484 7.2347 -0.8396 C 0 0 0 0 0 0 2.6209 7.4361 -1.4090 C 0 0 0 0 0 0 3.6120 6.4439 -1.2975 C 0 0 0 0 0 0 3.3278 5.2437 -0.6214 C 0 0 0 0 0 0 -6.7861 9.3446 0.3226 C 0 0 0 0 0 0 -14.1580 3.7900 -0.4792 H 0 0 0 0 0 0 -13.3850 3.8007 -2.0641 H 0 0 0 0 0 0 -12.9730 2.5510 -0.8913 H 0 0 0 0 0 0 -11.9606 4.2874 0.6088 H 0 0 0 0 0 0 -12.3740 5.5421 -0.5685 H 0 0 0 0 0 0 -8.6439 3.8263 -2.3430 H 0 0 0 0 0 0 -6.4986 4.9701 -1.8640 H 0 0 0 0 0 0 -8.4235 7.2662 1.2316 H 0 0 0 0 0 0 -10.5483 6.1508 0.7632 H 0 0 0 0 0 0 -2.5531 5.2086 0.0954 H 0 0 0 0 0 0 -1.3767 4.2816 1.6039 H 0 0 0 0 0 0 0.6161 8.0201 -0.9522 H 0 0 0 0 0 0 2.8350 8.3571 -1.9324 H 0 0 0 0 0 0 4.5873 6.6019 -1.7350 H 0 0 0 0 0 0 4.0906 4.4821 -0.5485 H 0 0 0 0 0 0 -7.2355 9.4129 1.3132 H 0 0 0 0 0 0 -6.3070 10.2999 0.1064 H 0 0 0 0 0 0 -7.5844 9.2046 -0.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03366558 > -16.3108 > 7.99308e-05 > 1 > ZINC03366558-3443 $$$$ ZINC03366680 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.3249 7.3997 5.2160 C 0 0 0 0 0 0 -0.0815 8.3076 4.2188 C 0 0 0 0 0 0 -0.1794 7.8854 2.8792 C 0 0 0 0 0 0 0.1287 6.5524 2.5309 C 0 0 0 0 0 0 0.5424 5.6490 3.5301 C 0 0 0 0 0 0 0.6373 6.0701 4.8712 C 0 0 0 0 0 0 0.0573 6.1293 1.2293 O 0 0 0 0 0 0 -1.1907 6.0650 0.6639 C 0 0 0 0 0 0 -2.0812 5.0344 1.0282 C 0 0 0 0 0 0 -3.3570 4.9617 0.4375 C 0 0 0 0 0 0 -3.7417 5.9142 -0.5248 C 0 0 0 0 0 0 -2.8539 6.9430 -0.8949 C 0 0 0 0 0 0 -1.5746 7.0283 -0.2944 C 0 0 0 0 0 0 -0.6170 8.0252 -0.6168 N 0 0 0 0 0 0 -0.8279 9.2789 -1.0422 C 0 0 0 0 0 0 -1.9326 9.7379 -1.3269 O 0 0 0 0 0 0 0.4128 10.1670 -1.1467 C 0 0 0 0 0 0 0.0906 11.5190 -0.6925 N 0 0 0 0 0 0 0.0820 11.8840 0.5900 C 0 0 0 0 0 0 0.2943 11.1593 1.5629 O 0 0 0 0 0 0 -0.2225 13.3748 0.6696 C 0 0 0 0 0 0 0.9132 14.1695 1.3530 C 0 0 0 0 0 0 0.6022 15.6771 1.4009 C 0 0 0 0 0 0 -0.7498 15.9458 2.0838 C 0 0 0 0 0 0 -1.8887 15.1606 1.4110 C 0 0 0 0 0 0 -1.5751 13.6536 1.3629 C 0 0 0 0 0 0 -0.2865 13.6569 -0.7524 N 0 0 0 0 0 0 -0.0887 12.5702 -1.5018 C 0 0 0 0 0 0 -0.0506 12.5650 -2.7281 O 0 0 0 0 0 0 -5.3006 5.8136 -1.2555 Cl 0 0 0 0 0 0 0.4000 7.7248 6.2438 H 0 0 0 0 0 0 -0.3162 9.3306 4.4761 H 0 0 0 0 0 0 -0.4900 8.5932 2.1247 H 0 0 0 0 0 0 0.7879 4.6310 3.2656 H 0 0 0 0 0 0 0.9530 5.3740 5.6348 H 0 0 0 0 0 0 -1.7842 4.3011 1.7632 H 0 0 0 0 0 0 -4.0408 4.1740 0.7178 H 0 0 0 0 0 0 -3.1705 7.6539 -1.6435 H 0 0 0 0 0 0 0.3256 7.8065 -0.3314 H 0 0 0 0 0 0 1.2318 9.7603 -0.5511 H 0 0 0 0 0 0 0.7510 10.1695 -2.1841 H 0 0 0 0 0 0 1.0507 13.8003 2.3712 H 0 0 0 0 0 0 1.8632 14.0009 0.8431 H 0 0 0 0 0 0 0.5922 16.0872 0.3904 H 0 0 0 0 0 0 1.3961 16.2015 1.9341 H 0 0 0 0 0 0 -0.9716 17.0137 2.0632 H 0 0 0 0 0 0 -0.6881 15.6673 3.1370 H 0 0 0 0 0 0 -2.0510 15.5384 0.4008 H 0 0 0 0 0 0 -2.8218 15.3262 1.9508 H 0 0 0 0 0 0 -2.3833 13.1205 0.8584 H 0 0 0 0 0 0 -1.5481 13.2602 2.3808 H 0 0 0 0 0 0 -0.4501 14.5723 -1.1375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 M END > ZINC03366680 > -26.6041 > 9.31734e-05 > 1 > ZINC03366680-3444 $$$$ ZINC03367862 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.2303 5.9123 0.4839 C 0 0 0 0 0 0 -0.9408 6.4397 0.3006 C 0 0 0 0 0 0 0.1372 5.5703 0.0567 C 0 0 0 0 0 0 -0.0738 4.1747 -0.0198 C 0 0 0 0 0 0 -1.3705 3.6384 0.1199 C 0 0 0 0 0 0 -2.4426 4.5234 0.3993 C 0 0 0 0 0 0 -1.5421 2.1700 -0.0227 C 0 0 0 0 0 0 -2.6981 1.5225 -0.3127 C 0 0 0 0 0 0 -3.9298 2.0704 -0.6548 N 0 0 0 0 0 0 -5.1539 1.4205 -0.6409 C 0 0 0 0 0 0 -5.2771 0.1590 -0.2157 N 0 0 0 0 0 0 -4.5621 -0.4478 0.1468 H 0 0 0 0 0 0 -6.5910 -0.0682 -0.3506 C 0 0 0 0 0 0 -7.2578 0.9889 -0.8217 N 0 0 0 0 0 0 -6.3034 1.9725 -1.0178 N 0 0 0 0 0 0 -7.2228 -1.3608 0.0435 C 0 0 0 0 0 0 -7.6067 -1.3922 1.5288 C 0 0 0 0 0 0 -8.3096 -2.6943 1.9286 C 0 0 0 0 0 0 -8.5662 -2.6659 3.3154 O 0 0 0 0 0 0 -0.3423 1.3420 0.2201 C 0 0 0 0 0 0 -0.4368 0.1488 0.5335 O 0 0 0 0 0 0 0.8817 1.9229 0.0370 N 0 0 0 0 0 0 1.0864 3.2427 -0.2160 C 0 0 0 0 0 0 2.1762 3.7061 -0.5658 O 0 0 0 0 0 0 2.0385 1.0914 0.1362 C 0 0 0 0 0 0 2.5095 0.3950 -1.0012 C 0 0 0 0 0 0 3.6507 -0.4242 -0.9053 C 0 0 0 0 0 0 4.3252 -0.5525 0.3240 C 0 0 0 0 0 0 3.8581 0.1386 1.4588 C 0 0 0 0 0 0 2.7178 0.9600 1.3712 C 0 0 0 0 0 0 2.1689 1.7928 2.7839 Cl 0 0 0 0 0 0 -3.0582 6.5739 0.6969 H 0 0 0 0 0 0 -0.7746 7.5058 0.3660 H 0 0 0 0 0 0 1.1333 5.9767 -0.0575 H 0 0 0 0 0 0 -3.4410 4.1588 0.5823 H 0 0 0 0 0 0 -2.7007 0.4421 -0.3703 H 0 0 0 0 0 0 -3.9863 3.0413 -0.9312 H 0 0 0 0 0 0 -8.1109 -1.5072 -0.5728 H 0 0 0 0 0 0 -6.5412 -2.1783 -0.1930 H 0 0 0 0 0 0 -6.7120 -1.2557 2.1376 H 0 0 0 0 0 0 -8.2596 -0.5461 1.7504 H 0 0 0 0 0 0 -9.2495 -2.8071 1.3857 H 0 0 0 0 0 0 -7.6875 -3.5599 1.6957 H 0 0 0 0 0 0 -9.0484 -3.4424 3.5614 H 0 0 0 0 0 0 2.0004 0.4872 -1.9496 H 0 0 0 0 0 0 4.0093 -0.9543 -1.7762 H 0 0 0 0 0 0 5.2010 -1.1809 0.3976 H 0 0 0 0 0 0 4.3749 0.0399 2.4019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC03367862 > 21.1575 > 7.70437e-05 > 1 > ZINC03367862-3445 $$$$ ZINC03368156 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7710 0.1524 6.2167 C 0 0 0 0 0 0 3.9117 0.8796 4.9251 C 0 0 0 0 0 0 4.8600 0.5756 4.0333 N 0 0 0 0 0 0 4.8001 1.3869 2.9102 N 0 0 0 0 0 0 3.7986 2.2732 2.9753 C 0 0 0 0 0 0 2.8508 2.1999 4.4523 S 0 0 0 0 0 0 3.4127 3.4534 1.7300 S 0 0 0 0 0 0 3.8555 2.4729 0.2585 C 0 0 1 0 0 0 4.8584 2.0743 0.4138 H 0 0 0 0 0 0 2.8731 1.3044 0.1001 C 0 0 0 0 0 0 1.4739 1.5156 0.1297 C 0 0 0 0 0 0 0.5869 0.4329 -0.0220 C 0 0 0 0 0 0 1.0897 -0.8699 -0.1976 C 0 0 0 0 0 0 2.4799 -1.0898 -0.2176 C 0 0 0 0 0 0 3.3680 -0.0074 -0.0678 C 0 0 0 0 0 0 3.9707 3.3410 -1.0101 C 0 0 0 0 0 0 4.8098 4.2392 -1.0432 O 0 0 0 0 0 0 3.1503 3.0470 -2.0361 N 0 0 0 0 0 0 3.0322 3.6681 -3.3068 C 0 0 0 0 0 0 2.4793 2.9006 -4.3520 C 0 0 0 0 0 0 2.3138 3.4578 -5.6329 C 0 0 0 0 0 0 2.6899 4.7919 -5.8776 C 0 0 0 0 0 0 3.2322 5.5837 -4.8375 C 0 0 0 0 0 0 3.3940 5.0138 -3.5537 C 0 0 0 0 0 0 3.6219 7.0064 -5.0540 C 0 0 0 0 0 0 3.9937 7.7575 -4.1547 O 0 0 0 0 0 0 3.5536 7.5522 -6.4762 C 0 0 0 0 0 0 2.9614 0.5790 6.8084 H 0 0 0 0 0 0 3.5539 -0.8991 6.0290 H 0 0 0 0 0 0 4.6979 0.2236 6.7860 H 0 0 0 0 0 0 1.0753 2.5114 0.2696 H 0 0 0 0 0 0 -0.4805 0.6011 0.0019 H 0 0 0 0 0 0 0.4094 -1.7022 -0.3091 H 0 0 0 0 0 0 2.8670 -2.0913 -0.3416 H 0 0 0 0 0 0 4.4336 -0.1921 -0.0737 H 0 0 0 0 0 0 2.5796 2.2283 -1.8794 H 0 0 0 0 0 0 2.1848 1.8748 -4.1826 H 0 0 0 0 0 0 1.8957 2.8597 -6.4297 H 0 0 0 0 0 0 2.5466 5.1920 -6.8705 H 0 0 0 0 0 0 3.7947 5.6289 -2.7596 H 0 0 0 0 0 0 4.1563 6.9408 -7.1470 H 0 0 0 0 0 0 2.5230 7.5636 -6.8290 H 0 0 0 0 0 0 3.9376 8.5718 -6.5034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03368156 > 8_S_7_16_10_9 > 7.72613 > 0.000126346 > 1 > 8_S_7_16_10_9 > 8_S_7_16_10_9 > ZINC03368156-3446 $$$$ ZINC03368160 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5728 3.0790 -1.2602 C 0 0 0 0 0 0 1.7161 1.9580 -0.7845 C 0 0 0 0 0 0 2.0360 1.2159 0.2803 N 0 0 0 0 0 0 1.0896 0.2354 0.5370 N 0 0 0 0 0 0 0.0864 0.2517 -0.3495 C 0 0 0 0 0 0 0.2106 1.5059 -1.5729 S 0 0 0 0 0 0 -1.2836 -0.8510 -0.3439 S 0 0 0 0 0 0 -0.4435 -2.3491 0.2662 C 0 0 2 0 0 0 0.1088 -2.0776 1.1663 H 0 0 0 0 0 0 0.5457 -2.8556 -0.7924 C 0 0 0 0 0 0 0.1449 -3.0468 -2.1363 C 0 0 0 0 0 0 1.0641 -3.5166 -3.0936 C 0 0 0 0 0 0 2.3922 -3.7927 -2.7182 C 0 0 0 0 0 0 2.8015 -3.5950 -1.3860 C 0 0 0 0 0 0 1.8825 -3.1269 -0.4273 C 0 0 0 0 0 0 -1.4392 -3.4311 0.7287 C 0 0 0 0 0 0 -2.2073 -3.1773 1.6548 O 0 0 0 0 0 0 -1.3952 -4.6204 0.0994 N 0 0 0 0 0 0 -2.1816 -5.7835 0.3068 C 0 0 0 0 0 0 -1.6372 -7.0144 -0.1124 C 0 0 0 0 0 0 -2.3688 -8.2056 0.0437 C 0 0 0 0 0 0 -3.6567 -8.1753 0.6107 C 0 0 0 0 0 0 -4.2271 -6.9476 1.0234 C 0 0 0 0 0 0 -3.4832 -5.7561 0.8618 C 0 0 0 0 0 0 -5.5965 -6.8740 1.6083 C 0 0 0 0 0 0 -6.1686 -5.8200 1.8782 O 0 0 0 0 0 0 -6.3210 -8.1869 1.8856 C 0 0 0 0 0 0 2.7051 3.8099 -0.4624 H 0 0 0 0 0 0 3.5511 2.6994 -1.5547 H 0 0 0 0 0 0 2.1142 3.5727 -2.1167 H 0 0 0 0 0 0 -0.8716 -2.8328 -2.4382 H 0 0 0 0 0 0 0.7516 -3.6601 -4.1182 H 0 0 0 0 0 0 3.0997 -4.1486 -3.4536 H 0 0 0 0 0 0 3.8238 -3.7965 -1.0991 H 0 0 0 0 0 0 2.2132 -2.9687 0.5901 H 0 0 0 0 0 0 -0.6519 -4.6937 -0.5808 H 0 0 0 0 0 0 -0.6501 -7.0569 -0.5498 H 0 0 0 0 0 0 -1.9407 -9.1454 -0.2740 H 0 0 0 0 0 0 -4.1947 -9.1061 0.7135 H 0 0 0 0 0 0 -3.9309 -4.8196 1.1651 H 0 0 0 0 0 0 -6.5218 -8.7136 0.9534 H 0 0 0 0 0 0 -5.7201 -8.8224 2.5352 H 0 0 0 0 0 0 -7.2715 -7.9909 2.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03368160 > 8_R_7_16_10_9 > 7.72613 > 9.22349e-05 > 1 > 8_R_7_16_10_9 > 8_R_7_16_10_9 > ZINC03368160-3447 $$$$ ZINC03368542 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.3061 4.6610 -1.9796 C 0 0 0 0 0 0 -0.6296 3.8379 -1.0834 C 0 0 0 0 0 0 -2.0732 3.8261 -1.6025 C 0 0 0 0 0 0 -0.1412 2.4607 -0.9780 N 0 0 2 0 0 0 0.7732 1.9949 0.3994 S 0 0 0 0 0 0 1.2219 0.6178 0.1573 O 0 0 0 0 0 0 1.7392 3.0715 0.6617 O 0 0 0 0 0 0 -0.4494 1.9878 1.7088 C 0 0 0 0 0 0 -0.1768 2.6365 2.9273 C 0 0 0 0 0 0 -1.1538 2.6524 3.9427 C 0 0 0 0 0 0 -2.4084 2.0352 3.7399 C 0 0 0 0 0 0 -2.6681 1.3795 2.5102 C 0 0 0 0 0 0 -1.6907 1.3612 1.4955 C 0 0 0 0 0 0 -3.3357 2.0843 4.8142 N 0 0 0 0 0 0 -4.6655 1.8893 4.8165 C 0 0 0 0 0 0 -5.3318 1.6316 3.8160 O 0 0 0 0 0 0 -5.3756 2.0240 6.1736 C 0 0 1 0 0 0 -6.1634 2.7611 6.0182 H 0 0 0 0 0 0 -6.0345 0.6940 6.5743 C 0 0 0 0 0 0 -4.3003 2.6490 7.5138 S 0 0 0 0 0 0 -5.3429 2.9208 8.9144 C 0 0 0 0 0 0 -6.5288 3.6723 8.7796 C 0 0 0 0 0 0 -7.3592 3.8860 9.8978 C 0 0 0 0 0 0 -7.0037 3.3517 11.1520 C 0 0 0 0 0 0 -5.8159 2.6058 11.2877 C 0 0 0 0 0 0 -4.9840 2.3905 10.1722 C 0 0 0 0 0 0 -3.8466 1.6687 10.3154 F 0 0 0 0 0 0 0.3469 4.2647 -2.9946 H 0 0 0 0 0 0 -0.0270 5.6974 -2.0434 H 0 0 0 0 0 0 1.3228 4.6729 -1.5835 H 0 0 0 0 0 0 -0.6328 4.2848 -0.0871 H 0 0 0 0 0 0 -2.7251 3.2561 -0.9392 H 0 0 0 0 0 0 -2.4761 4.8377 -1.6641 H 0 0 0 0 0 0 -2.1396 3.3818 -2.5962 H 0 0 0 0 0 0 0.3447 2.1444 -1.8150 H 0 0 0 0 0 0 0.7797 3.1171 3.0740 H 0 0 0 0 0 0 -0.9318 3.1511 4.8754 H 0 0 0 0 0 0 -3.6060 0.8778 2.3239 H 0 0 0 0 0 0 -1.8824 0.8690 0.5533 H 0 0 0 0 0 0 -2.9715 2.3470 5.7204 H 0 0 0 0 0 0 -5.2845 -0.0641 6.8018 H 0 0 0 0 0 0 -6.6669 0.8127 7.4535 H 0 0 0 0 0 0 -6.6649 0.3052 5.7731 H 0 0 0 0 0 0 -6.8032 4.0935 7.8244 H 0 0 0 0 0 0 -8.2675 4.4626 9.7936 H 0 0 0 0 0 0 -7.6392 3.5154 12.0108 H 0 0 0 0 0 0 -5.5371 2.1953 12.2469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03368542 > 17_R_20_15_19_18 > -4.85559 > 0.00011307 > 1 > 4_R_5_2_35 > 17_R_20_15_19_18 > 4_R_5_2_35 > 17_R_20_15_19_18 > ZINC03368542-3448 $$$$ ZINC03368546 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.1788 2.4703 -2.9899 C 0 0 0 0 0 0 -1.3213 2.6740 -1.4763 C 0 0 0 0 0 0 -2.2159 1.6069 -0.8282 C 0 0 0 0 0 0 0.0083 2.6625 -0.8613 N 0 0 1 0 0 0 0.4836 3.8978 0.2355 S 0 0 0 0 0 0 1.8750 3.6098 0.6083 O 0 0 0 0 0 0 0.1028 5.1880 -0.3575 O 0 0 0 0 0 0 -0.5543 3.5722 1.6577 C 0 0 0 0 0 0 -1.6936 4.3644 1.8921 C 0 0 0 0 0 0 -2.5214 4.0855 2.9977 C 0 0 0 0 0 0 -2.2203 3.0112 3.8641 C 0 0 0 0 0 0 -1.0608 2.2314 3.6267 C 0 0 0 0 0 0 -0.2311 2.5109 2.5226 C 0 0 0 0 0 0 -3.0941 2.7975 4.9624 N 0 0 0 0 0 0 -3.2860 1.6944 5.7058 C 0 0 0 0 0 0 -2.6925 0.6318 5.5313 O 0 0 0 0 0 0 -4.3320 1.7971 6.8297 C 0 0 2 0 0 0 -3.7816 1.6312 7.7557 H 0 0 0 0 0 0 -5.3917 0.6903 6.6954 C 0 0 0 0 0 0 -5.1268 3.4394 6.9521 S 0 0 0 0 0 0 -6.1135 3.4144 8.4176 C 0 0 0 0 0 0 -5.5473 3.0129 9.6453 C 0 0 0 0 0 0 -6.3364 2.9921 10.8125 C 0 0 0 0 0 0 -7.6910 3.3752 10.7543 C 0 0 0 0 0 0 -8.2551 3.7815 9.5286 C 0 0 0 0 0 0 -7.4691 3.8033 8.3604 C 0 0 0 0 0 0 -8.0244 4.1921 7.1875 F 0 0 0 0 0 0 -0.7236 1.5080 -3.2264 H 0 0 0 0 0 0 -2.1492 2.5106 -3.4857 H 0 0 0 0 0 0 -0.5552 3.2496 -3.4306 H 0 0 0 0 0 0 -1.7732 3.6547 -1.3135 H 0 0 0 0 0 0 -3.2135 1.6182 -1.2690 H 0 0 0 0 0 0 -1.8098 0.6040 -0.9643 H 0 0 0 0 0 0 -2.3367 1.7764 0.2420 H 0 0 0 0 0 0 0.3525 1.7497 -0.5715 H 0 0 0 0 0 0 -1.9258 5.1789 1.2212 H 0 0 0 0 0 0 -3.3940 4.7000 3.1678 H 0 0 0 0 0 0 -0.7836 1.4195 4.2828 H 0 0 0 0 0 0 0.6543 1.9206 2.3368 H 0 0 0 0 0 0 -3.7192 3.5547 5.2054 H 0 0 0 0 0 0 -4.9315 -0.2962 6.6220 H 0 0 0 0 0 0 -6.0577 0.6708 7.5575 H 0 0 0 0 0 0 -6.0028 0.8367 5.8043 H 0 0 0 0 0 0 -4.5076 2.7275 9.6999 H 0 0 0 0 0 0 -5.9014 2.6851 11.7532 H 0 0 0 0 0 0 -8.2972 3.3606 11.6489 H 0 0 0 0 0 0 -9.2923 4.0780 9.4781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03368546 > 17_S_20_15_19_18 > -5.10763 > 9.23653e-05 > 1 > 4_S_5_2_35 > 17_S_20_15_19_18 > 4_S_5_2_35 > 17_S_20_15_19_18 > ZINC03368546-3449 $$$$ ZINC03368554 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3729 -2.2342 2.9508 C 0 0 0 0 0 0 -2.4302 -3.1191 2.1175 C 0 0 1 0 0 0 -1.8890 -3.7648 2.8122 H 0 0 0 0 0 0 -3.1854 -4.0166 1.1120 C 0 0 0 0 0 0 -4.3997 -3.8880 0.9603 O 0 0 0 0 0 0 -2.4432 -4.9179 0.4488 N 0 0 0 0 0 0 -2.8240 -5.8123 -0.5849 C 0 0 0 0 0 0 -4.1390 -6.3138 -0.7365 C 0 0 0 0 0 0 -4.4377 -7.2124 -1.7763 C 0 0 0 0 0 0 -3.4266 -7.6198 -2.6638 C 0 0 0 0 0 0 -2.1141 -7.1342 -2.5109 C 0 0 0 0 0 0 -1.8002 -6.2285 -1.4665 C 0 0 0 0 0 0 -0.5379 -5.7117 -1.2515 O 0 0 0 0 0 0 0.4989 -6.0763 -2.1514 C 0 0 0 0 0 0 -6.0403 -7.8224 -1.9609 Cl 0 0 0 0 0 0 -1.5301 -2.2481 1.4290 O 0 0 0 0 0 0 -0.2932 -2.6569 1.0429 C 0 0 0 0 0 0 0.1342 -3.7904 1.2659 O 0 0 0 0 0 0 0.4589 -1.5710 0.3307 C 0 0 0 0 0 0 1.7656 -1.8328 -0.3654 C 0 0 0 0 0 0 2.3990 -3.1012 -0.4777 C 0 0 0 0 0 0 3.6254 -3.2502 -1.1527 C 0 0 0 0 0 0 4.2496 -2.1378 -1.7384 C 0 0 0 0 0 0 3.6393 -0.8757 -1.6511 C 0 0 0 0 0 0 2.4076 -0.7174 -0.9759 C 0 0 0 0 0 0 1.7689 0.6444 -0.9135 C 0 0 0 0 0 0 2.3081 1.6278 -1.4220 O 0 0 0 0 0 0 0.5756 0.6955 -0.2720 N 0 0 0 0 0 0 -0.0488 -0.3762 0.3336 N 0 0 0 0 0 0 -0.1425 1.9641 -0.1702 C 0 0 0 0 0 0 -2.8147 -1.6396 3.6734 H 0 0 0 0 0 0 -3.9337 -1.5474 2.3154 H 0 0 0 0 0 0 -4.0940 -2.8381 3.5027 H 0 0 0 0 0 0 -1.4431 -4.8564 0.6074 H 0 0 0 0 0 0 -4.9317 -6.0266 -0.0622 H 0 0 0 0 0 0 -3.6600 -8.3103 -3.4609 H 0 0 0 0 0 0 -1.3667 -7.4752 -3.2100 H 0 0 0 0 0 0 1.4239 -5.5807 -1.8592 H 0 0 0 0 0 0 0.6839 -7.1511 -2.1323 H 0 0 0 0 0 0 0.2689 -5.7658 -3.1715 H 0 0 0 0 0 0 1.9802 -4.0011 -0.0622 H 0 0 0 0 0 0 4.0887 -4.2241 -1.2200 H 0 0 0 0 0 0 5.1916 -2.2504 -2.2564 H 0 0 0 0 0 0 4.1190 -0.0211 -2.1088 H 0 0 0 0 0 0 -1.0924 1.8584 0.3558 H 0 0 0 0 0 0 0.4570 2.6998 0.3680 H 0 0 0 0 0 0 -0.3551 2.3637 -1.1629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03368554 > 2_S_16_4_1_3 > 34.5143 > 0.000101174 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03368554-3450 $$$$ ZINC03369537 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.7668 10.1376 -1.6318 C 0 0 0 0 0 0 12.7112 9.0607 -1.0952 C 0 0 0 0 0 0 11.9705 7.8605 -0.9332 O 0 0 0 0 0 0 12.6246 6.7479 -0.4375 C 0 0 0 0 0 0 14.0030 6.7175 -0.1079 C 0 0 0 0 0 0 14.5930 5.5374 0.3843 C 0 0 0 0 0 0 13.8161 4.3762 0.5484 C 0 0 0 0 0 0 12.4473 4.3954 0.2243 C 0 0 0 0 0 0 11.8502 5.5793 -0.2596 C 0 0 0 0 0 0 10.5487 5.6487 -0.5893 N 0 0 0 0 0 0 9.3842 5.0179 -0.1760 C 0 0 0 0 0 0 9.3297 3.9504 0.6270 N 0 0 0 0 0 0 8.0254 3.5414 0.8639 N 0 0 0 0 0 0 7.1323 4.3156 0.2369 C 0 0 0 0 0 0 7.8263 5.6184 -0.7175 S 0 0 0 0 0 0 5.3863 4.0864 0.2987 S 0 0 0 0 0 0 5.2764 3.0715 1.8087 C 0 0 0 0 0 0 3.8448 2.7715 2.2434 C 0 0 0 0 0 0 3.5682 2.8297 3.4386 O 0 0 0 0 0 0 2.9963 2.4501 1.2542 N 0 0 0 0 0 0 1.6944 2.1376 1.3163 C 0 0 0 0 0 0 1.0081 2.1145 2.3373 O 0 0 0 0 0 0 1.0981 1.8739 -0.0212 C 0 0 0 0 0 0 1.6960 1.4110 -1.1653 C 0 0 0 0 0 0 0.6990 1.3075 -2.1728 C 0 0 0 0 0 0 -0.4865 1.6946 -1.6181 C 0 0 0 0 0 0 -0.2618 2.0387 -0.2947 N 0 0 0 0 0 0 -1.3030 2.4952 0.6134 C 0 0 0 0 0 0 12.2923 11.0822 -1.7727 H 0 0 0 0 0 0 11.3438 9.8429 -2.5924 H 0 0 0 0 0 0 10.9420 10.3129 -0.9408 H 0 0 0 0 0 0 13.1298 9.3828 -0.1403 H 0 0 0 0 0 0 13.5326 8.9102 -1.7975 H 0 0 0 0 0 0 14.6318 7.5861 -0.2249 H 0 0 0 0 0 0 15.6444 5.5221 0.6334 H 0 0 0 0 0 0 14.2674 3.4685 0.9218 H 0 0 0 0 0 0 11.8679 3.4929 0.3493 H 0 0 0 0 0 0 10.3814 6.5252 -1.0647 H 0 0 0 0 0 0 5.7864 3.5915 2.6212 H 0 0 0 0 0 0 5.8005 2.1271 1.6589 H 0 0 0 0 0 0 3.3741 2.4640 0.3251 H 0 0 0 0 0 0 2.7405 1.1587 -1.2739 H 0 0 0 0 0 0 0.8316 0.9741 -3.1925 H 0 0 0 0 0 0 -1.4772 1.7500 -2.0480 H 0 0 0 0 0 0 -1.4656 1.7502 1.3931 H 0 0 0 0 0 0 -1.0104 3.4388 1.0751 H 0 0 0 0 0 0 -2.2388 2.6475 0.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03369537 > -32.7084 > 8.45858e-05 > 1 > ZINC03369537-3451 $$$$ ZINC03370067 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.1903 -6.6371 6.1438 C 0 0 0 0 0 0 7.2727 -5.4457 5.5333 C 0 0 0 0 0 0 7.5193 -4.1307 6.2555 C 0 0 0 0 0 0 8.7726 -3.4772 5.8082 N 0 0 0 0 0 0 9.9111 -3.7343 6.5113 C 0 0 0 0 0 0 9.9682 -4.5001 7.4772 O 0 0 0 0 0 0 11.1458 -3.0109 6.0672 C 0 0 0 0 0 0 12.3770 -3.1772 6.7374 C 0 0 0 0 0 0 13.5160 -2.4787 6.2966 C 0 0 0 0 0 0 13.4264 -1.6154 5.1882 C 0 0 0 0 0 0 12.1979 -1.4500 4.5193 C 0 0 0 0 0 0 11.0533 -2.1471 4.9567 C 0 0 0 0 0 0 9.8462 -1.9744 4.2761 N 0 0 0 0 0 0 8.7830 -2.6087 4.6731 C 0 0 0 0 0 0 7.1755 -2.4683 3.8047 S 0 0 0 0 0 0 7.6077 -1.3434 2.4373 C 0 0 0 0 0 0 6.4587 -1.0247 1.4808 C 0 0 0 0 0 0 6.7291 -0.6300 0.3502 O 0 0 0 0 0 0 5.2087 -1.1723 1.9581 N 0 0 0 0 0 0 3.9550 -0.9534 1.3219 C 0 0 0 0 0 0 3.7950 -0.8151 -0.0880 C 0 0 0 0 0 0 2.5170 -0.6142 -0.6575 C 0 0 0 0 0 0 1.4135 -0.5618 0.2063 C 0 0 0 0 0 0 1.5575 -0.7034 1.5693 C 0 0 0 0 0 0 2.8143 -0.9041 2.1613 C 0 0 0 0 0 0 0.3418 -0.6183 2.1668 O 0 0 0 0 0 0 -0.5823 -0.4135 1.1282 C 0 0 0 0 0 0 0.1034 -0.3831 -0.0972 O 0 0 0 0 0 0 15.0213 -2.6790 7.1134 Cl 0 0 0 0 0 0 7.3062 -6.7292 7.2147 H 0 0 0 0 0 0 7.0094 -7.5417 5.5813 H 0 0 0 0 0 0 7.1530 -5.3999 4.4600 H 0 0 0 0 0 0 7.5469 -4.3269 7.3296 H 0 0 0 0 0 0 6.6478 -3.4848 6.1600 H 0 0 0 0 0 0 12.4499 -3.8387 7.5891 H 0 0 0 0 0 0 14.3023 -1.0809 4.8515 H 0 0 0 0 0 0 12.1385 -0.7869 3.6681 H 0 0 0 0 0 0 8.4213 -1.7861 1.8612 H 0 0 0 0 0 0 7.9830 -0.4052 2.8467 H 0 0 0 0 0 0 5.1624 -1.4627 2.9225 H 0 0 0 0 0 0 4.6380 -0.8664 -0.7602 H 0 0 0 0 0 0 2.3915 -0.5069 -1.7246 H 0 0 0 0 0 0 2.8894 -1.0111 3.2329 H 0 0 0 0 0 0 -1.1007 0.5340 1.2804 H 0 0 0 0 0 0 -1.3106 -1.2254 1.1197 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03370067 > 9.82957 > 9.41135e-05 > 1 > ZINC03370067-3452 $$$$ ZINC03370721 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.6087 -4.6480 3.3875 C 0 0 0 0 0 0 3.1807 -4.2864 1.9549 C 0 0 1 0 0 0 2.2018 -4.7392 1.7826 H 0 0 0 0 0 0 3.0528 -2.7612 1.7389 C 0 0 0 0 0 0 3.5220 -1.9811 2.5664 O 0 0 0 0 0 0 2.4131 -2.3811 0.6196 N 0 0 0 0 0 0 2.1394 -1.0796 0.1235 C 0 0 0 0 0 0 2.1303 0.0841 0.9270 C 0 0 0 0 0 0 1.8298 1.3386 0.3621 C 0 0 0 0 0 0 1.5319 1.4533 -1.0169 C 0 0 0 0 0 0 1.5241 0.2869 -1.8101 C 0 0 0 0 0 0 1.8238 -0.9671 -1.2456 C 0 0 0 0 0 0 1.2036 2.6778 -1.6630 N 0 0 0 0 0 0 1.3530 3.9428 -1.2332 C 0 0 0 0 0 0 1.8383 4.2709 -0.1547 O 0 0 0 0 0 0 0.8850 5.0262 -2.1952 C 0 0 0 0 0 0 4.1488 -4.8465 1.0624 O 0 0 0 0 0 0 3.8587 -5.1006 -0.2281 C 0 0 0 0 0 0 2.7657 -4.8679 -0.7502 O 0 0 0 0 0 0 5.0151 -5.6730 -0.9309 C 0 0 0 0 0 0 4.9490 -5.9975 -2.2380 C 0 0 0 0 0 0 6.0344 -6.5863 -3.0530 C 0 0 0 0 0 0 7.2266 -7.0562 -2.4495 C 0 0 0 0 0 0 8.2661 -7.6022 -3.2268 C 0 0 0 0 0 0 8.1329 -7.6825 -4.6238 C 0 0 0 0 0 0 6.9583 -7.2137 -5.2388 C 0 0 0 0 0 0 5.9152 -6.6666 -4.4658 C 0 0 0 0 0 0 4.5063 -6.0983 -5.2931 Cl 0 0 0 0 0 0 4.6003 -4.2544 3.6148 H 0 0 0 0 0 0 2.9141 -4.2363 4.1205 H 0 0 0 0 0 0 3.6379 -5.7282 3.5270 H 0 0 0 0 0 0 2.1857 -3.1506 -0.0006 H 0 0 0 0 0 0 2.3431 0.0416 1.9846 H 0 0 0 0 0 0 1.8278 2.1968 1.0166 H 0 0 0 0 0 0 1.2923 0.3409 -2.8636 H 0 0 0 0 0 0 1.8149 -1.8437 -1.8776 H 0 0 0 0 0 0 0.8349 2.5874 -2.5952 H 0 0 0 0 0 0 -0.1737 4.9056 -2.4242 H 0 0 0 0 0 0 1.0252 6.0125 -1.7514 H 0 0 0 0 0 0 1.4560 4.9882 -3.1227 H 0 0 0 0 0 0 5.9155 -5.8155 -0.3546 H 0 0 0 0 0 0 4.0119 -5.8254 -2.7485 H 0 0 0 0 0 0 7.3634 -7.0167 -1.3803 H 0 0 0 0 0 0 9.1671 -7.9601 -2.7490 H 0 0 0 0 0 0 8.9291 -8.1004 -5.2231 H 0 0 0 0 0 0 6.8540 -7.2701 -6.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03370721 > 2_S_17_4_1_3 > -15.12 > 5.05569e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03370721-3453 $$$$ ZINC03370725 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.9946 5.5662 4.0173 C 0 0 0 0 0 0 -6.5046 5.5154 2.5599 C 0 0 2 0 0 0 -7.2474 4.9575 1.9855 H 0 0 0 0 0 0 -5.1429 4.7992 2.4140 C 0 0 0 0 0 0 -4.4604 4.5656 3.4112 O 0 0 0 0 0 0 -4.7873 4.4666 1.1609 N 0 0 0 0 0 0 -3.6142 3.8230 0.6864 C 0 0 0 0 0 0 -3.3244 3.9462 -0.6875 C 0 0 0 0 0 0 -2.1873 3.3273 -1.2405 C 0 0 0 0 0 0 -1.3159 2.5690 -0.4227 C 0 0 0 0 0 0 -1.6191 2.4291 0.9477 C 0 0 0 0 0 0 -2.7566 3.0473 1.5006 C 0 0 0 0 0 0 -0.1543 1.9013 -0.9009 N 0 0 0 0 0 0 0.5016 2.0483 -2.0651 C 0 0 0 0 0 0 0.1951 2.8370 -2.9543 O 0 0 0 0 0 0 1.7236 1.1593 -2.2514 C 0 0 0 0 0 0 -6.4220 6.8631 2.0872 O 0 0 0 0 0 0 -6.4733 7.1555 0.7734 C 0 0 0 0 0 0 -6.5710 6.3101 -0.1191 O 0 0 0 0 0 0 -6.3808 8.6041 0.5463 C 0 0 0 0 0 0 -6.4192 9.1217 -0.6981 C 0 0 0 0 0 0 -6.3190 10.5538 -1.0554 C 0 0 0 0 0 0 -5.9370 11.5199 -0.0926 C 0 0 0 0 0 0 -5.8574 12.8852 -0.4280 C 0 0 0 0 0 0 -6.1651 13.3086 -1.7326 C 0 0 0 0 0 0 -6.5534 12.3625 -2.6979 C 0 0 0 0 0 0 -6.6343 10.9953 -2.3676 C 0 0 0 0 0 0 -7.1326 9.8914 -3.6024 Cl 0 0 0 0 0 0 -6.3123 6.1423 4.6437 H 0 0 0 0 0 0 -7.9793 6.0281 4.0833 H 0 0 0 0 0 0 -7.0676 4.5646 4.4422 H 0 0 0 0 0 0 -5.4164 4.8227 0.4492 H 0 0 0 0 0 0 -3.9703 4.5223 -1.3346 H 0 0 0 0 0 0 -2.0113 3.4466 -2.2987 H 0 0 0 0 0 0 -0.9804 1.8475 1.5958 H 0 0 0 0 0 0 -2.9527 2.9071 2.5528 H 0 0 0 0 0 0 0.2612 1.2477 -0.2577 H 0 0 0 0 0 0 2.4742 1.3751 -1.4913 H 0 0 0 0 0 0 1.4466 0.1071 -2.1885 H 0 0 0 0 0 0 2.1726 1.3334 -3.2299 H 0 0 0 0 0 0 -6.2835 9.2307 1.4188 H 0 0 0 0 0 0 -6.5191 8.4321 -1.5247 H 0 0 0 0 0 0 -5.6858 11.2318 0.9162 H 0 0 0 0 0 0 -5.5581 13.6080 0.3178 H 0 0 0 0 0 0 -6.1049 14.3556 -1.9932 H 0 0 0 0 0 0 -6.7941 12.6843 -3.7005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03370725 > 2_R_17_4_1_3 > -15.7555 > 0.000109779 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03370725-3454 $$$$ ZINC03370856 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2731 5.6696 1.9263 C 0 0 0 0 0 0 1.7015 6.3470 0.9123 C 0 0 0 0 0 0 1.7186 7.8210 0.8528 C 0 0 0 0 0 0 0.5866 8.5359 0.4041 C 0 0 0 0 0 0 0.5975 9.9433 0.3553 C 0 0 0 0 0 0 1.7380 10.6712 0.7601 C 0 0 0 0 0 0 2.8673 9.9557 1.2169 C 0 0 0 0 0 0 2.8560 8.5482 1.2646 C 0 0 0 0 0 0 1.7420 12.0239 0.7074 N 0 0 0 0 0 0 2.5071 12.8880 1.6077 C 0 0 0 0 0 0 3.5340 13.7260 0.8233 C 0 0 0 0 0 0 2.8628 14.4887 -0.1757 O 0 0 0 0 0 0 2.1768 13.6526 -1.1040 C 0 0 0 0 0 0 1.1241 12.7937 -0.3738 C 0 0 0 0 0 0 1.1011 5.7356 -0.1772 N 0 0 0 0 0 0 1.0305 4.3553 -0.3341 N 0 0 0 0 0 0 0.5474 3.8095 -1.4556 C 0 0 0 0 0 0 0.1399 4.4945 -2.3942 O 0 0 0 0 0 0 0.5158 2.2809 -1.5365 C 0 0 0 0 0 0 1.0578 1.7285 -0.3389 O 0 0 0 0 0 0 1.1228 0.3575 -0.2159 C 0 0 0 0 0 0 0.6762 -0.5521 -1.2080 C 0 0 0 0 0 0 0.7803 -1.9418 -0.9994 C 0 0 0 0 0 0 1.3294 -2.4384 0.1977 C 0 0 0 0 0 0 1.7748 -1.5419 1.1871 C 0 0 0 0 0 0 1.6716 -0.1535 0.9803 C 0 0 0 0 0 0 2.1043 0.6986 1.9407 F 0 0 0 0 0 0 2.7406 6.1909 2.7490 H 0 0 0 0 0 0 2.2886 4.5914 1.9693 H 0 0 0 0 0 0 -0.3082 8.0081 0.1089 H 0 0 0 0 0 0 -0.2920 10.4575 0.0246 H 0 0 0 0 0 0 3.7655 10.4732 1.5161 H 0 0 0 0 0 0 3.7380 8.0271 1.6055 H 0 0 0 0 0 0 1.8113 13.5561 2.1171 H 0 0 0 0 0 0 3.0003 12.3191 2.3956 H 0 0 0 0 0 0 4.2904 13.0859 0.3660 H 0 0 0 0 0 0 4.0563 14.4062 1.4962 H 0 0 0 0 0 0 2.8909 13.0185 -1.6320 H 0 0 0 0 0 0 1.6943 14.2786 -1.8548 H 0 0 0 0 0 0 0.6379 12.1429 -1.1005 H 0 0 0 0 0 0 0.3468 13.4341 0.0450 H 0 0 0 0 0 0 0.7925 6.2796 -0.9770 H 0 0 0 0 0 0 1.3620 3.7865 0.4329 H 0 0 0 0 0 0 1.0975 1.9676 -2.4046 H 0 0 0 0 0 0 -0.5182 1.9624 -1.6758 H 0 0 0 0 0 0 0.2496 -0.2107 -2.1386 H 0 0 0 0 0 0 0.4375 -2.6284 -1.7606 H 0 0 0 0 0 0 1.4092 -3.5042 0.3578 H 0 0 0 0 0 0 2.1974 -1.9135 2.1087 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 M END > ZINC03370856 > 28.3176 > 9.79721e-05 > 1 > ZINC03370856-3455 $$$$ ZINC03371108 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8090 3.4477 2.7557 C 0 0 0 0 0 0 -1.0873 4.1729 1.4237 C 0 0 0 0 0 0 -0.7796 3.3720 0.1282 C 0 0 1 0 0 0 0.7080 3.0418 -0.0333 C 0 0 0 0 0 0 1.6216 3.8692 -0.0006 O 0 0 0 0 0 0 0.8448 1.7216 -0.1617 N 0 0 0 0 0 0 -0.3214 1.0954 0.0298 C 0 0 0 0 0 0 -0.5008 -0.1179 0.0725 O 0 0 0 0 0 0 -1.2717 2.0089 0.2330 N 0 0 0 0 0 0 2.1362 1.0417 -0.2646 C 0 0 0 0 0 0 2.5418 0.8813 -1.7318 C 0 0 0 0 0 0 1.6867 0.9093 -2.6151 O 0 0 0 0 0 0 3.8512 0.6905 -1.9610 N 0 0 0 0 0 0 4.5172 0.5060 -3.2134 C 0 0 0 0 0 0 4.0285 1.0950 -4.4079 C 0 0 0 0 0 0 4.7073 0.9224 -5.6287 C 0 0 0 0 0 0 5.8912 0.1664 -5.6740 C 0 0 0 0 0 0 6.3995 -0.4107 -4.4955 C 0 0 0 0 0 0 5.7261 -0.2424 -3.2665 C 0 0 0 0 0 0 6.3045 -0.8572 -2.0771 C 0 0 0 0 0 0 6.7591 -1.3398 -1.1295 N 0 0 0 0 0 0 4.0948 1.6448 -7.0696 Cl 0 0 0 0 0 0 -1.2875 4.1058 -1.1264 C 0 0 0 0 0 0 -0.8476 5.4237 -1.3978 C 0 0 0 0 0 0 -1.3034 6.1184 -2.5343 C 0 0 0 0 0 0 -2.2098 5.5054 -3.4177 C 0 0 0 0 0 0 -2.6577 4.1967 -3.1625 C 0 0 0 0 0 0 -2.2021 3.5015 -2.0255 C 0 0 0 0 0 0 -1.0382 4.0989 3.5996 H 0 0 0 0 0 0 -1.4184 2.5504 2.8662 H 0 0 0 0 0 0 0.2384 3.1581 2.8454 H 0 0 0 0 0 0 -0.5244 5.1073 1.4161 H 0 0 0 0 0 0 -2.1379 4.4657 1.4106 H 0 0 0 0 0 0 -2.2347 1.7761 0.4059 H 0 0 0 0 0 0 2.9021 1.6013 0.2753 H 0 0 0 0 0 0 2.0910 0.0533 0.1956 H 0 0 0 0 0 0 4.4208 0.5943 -1.1336 H 0 0 0 0 0 0 3.1299 1.6947 -4.4096 H 0 0 0 0 0 0 6.4101 0.0359 -6.6128 H 0 0 0 0 0 0 7.3144 -0.9852 -4.5391 H 0 0 0 0 0 0 -0.1420 5.9095 -0.7387 H 0 0 0 0 0 0 -0.9525 7.1213 -2.7305 H 0 0 0 0 0 0 -2.5573 6.0362 -4.2923 H 0 0 0 0 0 0 -3.3499 3.7222 -3.8431 H 0 0 0 0 0 0 -2.5649 2.4969 -1.8681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03371108 > 3_R_9_4_23_2 > -15.3991 > 7.80558e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03371108-3456 $$$$ ZINC03371479 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.7599 -1.7120 -2.0577 C 0 0 0 0 0 0 3.9189 -0.6960 -0.9095 C 0 0 0 0 0 0 4.9666 0.3494 -1.3498 C 0 0 0 0 0 0 4.4698 -1.4148 0.3378 C 0 0 0 0 0 0 2.5502 -0.0724 -0.5809 C 0 0 0 0 0 0 1.4868 -0.9076 -0.1638 C 0 0 0 0 0 0 0.2219 -0.3739 0.1466 C 0 0 0 0 0 0 -0.0060 1.0124 0.0458 C 0 0 0 0 0 0 1.0434 1.8566 -0.3678 C 0 0 0 0 0 0 2.3080 1.3203 -0.6776 C 0 0 0 0 0 0 -1.3698 1.5926 0.3845 C 0 0 0 0 0 0 -1.5626 1.8402 1.8725 C 0 0 0 0 0 0 -1.1041 3.1769 2.4259 C 0 0 0 0 0 0 -0.6168 4.0699 1.7327 O 0 0 0 0 0 0 -1.2891 3.3063 3.7518 N 0 0 0 0 0 0 -0.9979 4.1743 4.1667 H 0 0 0 0 0 0 -1.8598 2.3238 4.5591 C 0 0 0 0 0 0 -2.2682 1.1838 4.0748 N 0 0 0 0 0 0 -2.0953 0.9434 2.6237 N 0 0 0 0 0 0 -1.9185 2.8943 6.2746 S 0 0 0 0 0 0 -2.7287 1.4694 7.0634 C 0 0 0 0 0 0 -2.8844 1.6158 8.5744 C 0 0 0 0 0 0 -3.9525 1.3112 9.0978 O 0 0 0 0 0 0 -1.8096 2.0687 9.2412 N 0 0 0 0 0 0 -1.6272 2.3213 10.6268 C 0 0 0 0 0 0 -2.5518 1.9762 11.6431 C 0 0 0 0 0 0 -2.2631 2.2704 12.9906 C 0 0 0 0 0 0 -1.0540 2.9053 13.3346 C 0 0 0 0 0 0 -0.1301 3.2447 12.3279 C 0 0 0 0 0 0 -0.4172 2.9516 10.9817 C 0 0 0 0 0 0 0.4749 3.2761 10.0140 F 0 0 0 0 0 0 3.3512 -1.2346 -2.9492 H 0 0 0 0 0 0 4.7167 -2.1567 -2.3329 H 0 0 0 0 0 0 3.0917 -2.5312 -1.7929 H 0 0 0 0 0 0 5.1526 1.0872 -0.5683 H 0 0 0 0 0 0 5.9241 -0.1205 -1.5765 H 0 0 0 0 0 0 4.6526 0.8798 -2.2497 H 0 0 0 0 0 0 3.8199 -2.2259 0.6659 H 0 0 0 0 0 0 5.4515 -1.8494 0.1473 H 0 0 0 0 0 0 4.5737 -0.7230 1.1745 H 0 0 0 0 0 0 1.6336 -1.9735 -0.0755 H 0 0 0 0 0 0 -0.5715 -1.0334 0.4696 H 0 0 0 0 0 0 0.8858 2.9238 -0.4427 H 0 0 0 0 0 0 3.0789 2.0081 -0.9873 H 0 0 0 0 0 0 -1.5240 2.5204 -0.1678 H 0 0 0 0 0 0 -2.1434 0.9081 0.0359 H 0 0 0 0 0 0 -3.7125 1.3290 6.6134 H 0 0 0 0 0 0 -2.1554 0.5647 6.8583 H 0 0 0 0 0 0 -1.0137 2.3186 8.6719 H 0 0 0 0 0 0 -3.4859 1.4838 11.4198 H 0 0 0 0 0 0 -2.9734 2.0058 13.7611 H 0 0 0 0 0 0 -0.8351 3.1296 14.3688 H 0 0 0 0 0 0 0.8003 3.7294 12.5838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03371479 > 6.87384 > 8.22237e-05 > 1 > ZINC03371479-3457 $$$$ ZINC03371725 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.7342 -12.7101 1.9441 C 0 0 0 0 0 0 0.3242 -11.3576 1.3978 C 0 0 0 0 0 0 -0.7127 -11.2649 0.4474 C 0 0 0 0 0 0 -1.0923 -10.0090 -0.0636 C 0 0 0 0 0 0 -0.4514 -8.8237 0.3520 C 0 0 0 0 0 0 0.5960 -8.9400 1.3131 C 0 0 0 0 0 0 0.9826 -10.1897 1.8316 C 0 0 0 0 0 0 1.2404 -7.3420 1.6822 S 0 0 0 0 0 0 0.0932 -6.6646 0.5226 C 0 0 0 0 0 0 -0.7375 -7.5309 -0.0715 N 0 0 0 0 0 0 0.0424 -5.2667 0.3063 N 0 0 0 0 0 0 -0.5127 -4.5794 -0.7046 C 0 0 0 0 0 0 -0.9845 -5.0672 -1.7294 O 0 0 0 0 0 0 -0.4165 -3.0905 -0.5483 C 0 0 0 0 0 0 -0.6775 -2.4727 0.6950 C 0 0 0 0 0 0 -0.6098 -1.0725 0.8178 C 0 0 0 0 0 0 -0.2804 -0.2728 -0.2959 C 0 0 0 0 0 0 -0.0119 -0.8823 -1.5457 C 0 0 0 0 0 0 -0.1011 -2.2892 -1.6650 C 0 0 0 0 0 0 0.2891 -0.0485 -2.6549 N 0 0 0 0 0 0 1.0370 -0.3159 -3.7361 C 0 0 0 0 0 0 1.6179 -1.3794 -3.9471 O 0 0 0 0 0 0 1.1492 0.8052 -4.6898 C 0 0 0 0 0 0 1.8080 0.8923 -5.8857 C 0 0 0 0 0 0 1.5815 2.2064 -6.3831 C 0 0 0 0 0 0 0.7996 2.8304 -5.4532 C 0 0 0 0 0 0 0.5274 1.9927 -4.4140 O 0 0 0 0 0 0 -0.2159 1.2364 -0.1314 C 0 0 0 0 0 0 -0.1075 -13.4036 1.9423 H 0 0 0 0 0 0 1.5305 -13.1374 1.3339 H 0 0 0 0 0 0 1.0946 -12.6256 2.9698 H 0 0 0 0 0 0 -1.2209 -12.1556 0.1051 H 0 0 0 0 0 0 -1.8852 -9.9345 -0.7918 H 0 0 0 0 0 0 1.7818 -10.2420 2.5559 H 0 0 0 0 0 0 0.5221 -4.6995 0.9841 H 0 0 0 0 0 0 -0.9550 -3.0639 1.5560 H 0 0 0 0 0 0 -0.8211 -0.6150 1.7736 H 0 0 0 0 0 0 0.0663 -2.7760 -2.6164 H 0 0 0 0 0 0 -0.0376 0.9034 -2.6113 H 0 0 0 0 0 0 2.3807 0.0948 -6.3377 H 0 0 0 0 0 0 1.9445 2.6385 -7.3047 H 0 0 0 0 0 0 0.3683 3.8188 -5.3784 H 0 0 0 0 0 0 0.7628 1.6119 -0.4320 H 0 0 0 0 0 0 -0.9788 1.7192 -0.7426 H 0 0 0 0 0 0 -0.3810 1.5318 0.9050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03371725 > -1.77188 > 0.000110729 > 1 > ZINC03371725-3458 $$$$ ZINC03374455 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.1505 7.0383 0.4233 C 0 0 0 0 0 0 -6.6607 8.2116 -0.3955 C 0 0 0 0 0 0 -7.2491 9.3053 0.2718 C 0 0 0 0 0 0 -7.7299 10.4065 -0.4574 C 0 0 0 0 0 0 -7.6371 10.4140 -1.8600 C 0 0 0 0 0 0 -7.0581 9.3261 -2.5456 C 0 0 0 0 0 0 -6.5426 8.2255 -1.8081 C 0 0 0 0 0 0 -5.9729 7.0956 -2.4502 N 0 0 0 0 0 0 -4.8453 7.0852 -3.1789 C 0 0 0 0 0 0 -4.1712 8.0838 -3.4182 O 0 0 0 0 0 0 -4.3991 5.7374 -3.7401 C 0 0 0 0 0 0 -3.5444 4.9545 -2.7225 C 0 0 1 0 0 0 -3.0177 5.6252 -2.0414 H 0 0 0 0 0 0 -4.3984 3.9908 -1.9034 C 0 0 0 0 0 0 -5.4208 4.3602 -1.3290 O 0 0 0 0 0 0 -3.9621 2.7315 -1.8872 N 0 0 0 0 0 0 -2.8759 2.3971 -2.6676 C 0 0 0 0 0 0 -2.4612 1.1752 -2.6776 N 0 0 0 0 0 0 -1.3883 0.8849 -3.5233 C 0 0 0 0 0 0 -0.1316 0.6089 -2.9450 C 0 0 0 0 0 0 0.9748 0.2980 -3.7553 C 0 0 0 0 0 0 0.8267 0.2510 -5.1525 C 0 0 0 0 0 0 -0.4274 0.5079 -5.7382 C 0 0 0 0 0 0 -1.5513 0.8218 -4.9325 C 0 0 0 0 0 0 -2.8091 1.0749 -5.4438 O 0 0 0 0 0 0 -2.9874 1.0318 -6.8512 C 0 0 0 0 0 0 -2.3181 3.9017 -3.5179 S 0 0 0 0 0 0 -7.0241 9.3674 -4.0646 C 0 0 0 0 0 0 -5.1141 6.8145 0.1694 H 0 0 0 0 0 0 -6.1918 7.2489 1.4919 H 0 0 0 0 0 0 -6.7549 6.1516 0.2318 H 0 0 0 0 0 0 -7.3335 9.3072 1.3487 H 0 0 0 0 0 0 -8.1767 11.2437 0.0590 H 0 0 0 0 0 0 -8.0205 11.2609 -2.4102 H 0 0 0 0 0 0 -6.3196 6.1930 -2.1521 H 0 0 0 0 0 0 -3.8119 5.9383 -4.6367 H 0 0 0 0 0 0 -5.2659 5.1648 -4.0738 H 0 0 0 0 0 0 -4.4553 2.0218 -1.3711 H 0 0 0 0 0 0 -0.0135 0.6379 -1.8716 H 0 0 0 0 0 0 1.9348 0.0932 -3.3039 H 0 0 0 0 0 0 1.6750 0.0113 -5.7770 H 0 0 0 0 0 0 -0.5001 0.4537 -6.8130 H 0 0 0 0 0 0 -4.0270 1.2573 -7.0881 H 0 0 0 0 0 0 -2.3666 1.7744 -7.3543 H 0 0 0 0 0 0 -2.7660 0.0414 -7.2511 H 0 0 0 0 0 0 -7.2440 8.3888 -4.4904 H 0 0 0 0 0 0 -7.7607 10.0688 -4.4562 H 0 0 0 0 0 0 -6.0403 9.6849 -4.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03374455 > 12_S_27_14_11_13 > -30.4654 > 0.000136237 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC03374455-3459 $$$$ ZINC03374537 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.0948 3.9500 0.8810 C 0 0 0 0 0 0 3.8929 2.5332 0.3410 C 0 0 0 0 0 0 2.5587 2.1345 0.6212 O 0 0 0 0 0 0 2.1540 0.8775 0.2309 C 0 0 0 0 0 0 0.8281 0.5126 0.5461 C 0 0 0 0 0 0 0.3223 -0.7522 0.1859 C 0 0 0 0 0 0 1.1504 -1.6610 -0.4977 C 0 0 0 0 0 0 2.4769 -1.3161 -0.8183 C 0 0 0 0 0 0 2.9791 -0.0498 -0.4566 C 0 0 0 0 0 0 0.5131 -3.2679 -0.9717 S 0 0 0 0 0 0 1.6404 -4.2046 -1.1034 O 0 0 0 0 0 0 -0.6346 -3.6037 -0.1187 O 0 0 0 0 0 0 -0.1188 -2.9872 -2.5547 N 0 0 1 0 0 0 0.7267 -2.4078 -3.4988 N 0 0 0 0 0 0 1.6469 -3.1596 -4.2211 C 0 0 0 0 0 0 1.7630 -4.5054 -4.1117 C 0 0 0 0 0 0 2.7423 -5.3100 -4.8250 C 0 0 0 0 0 0 3.1595 -5.0967 -5.9617 O 0 0 0 0 0 0 3.1264 -6.3413 -4.0550 N 0 0 0 0 0 0 4.0695 -7.3723 -4.3232 C 0 0 0 0 0 0 4.4138 -7.7768 -5.6367 C 0 0 0 0 0 0 5.3362 -8.8193 -5.8445 C 0 0 0 0 0 0 5.9178 -9.4735 -4.7443 C 0 0 0 0 0 0 5.5739 -9.0884 -3.4355 C 0 0 0 0 0 0 4.6503 -8.0440 -3.2181 C 0 0 0 0 0 0 4.3007 -7.6512 -1.7915 C 0 0 0 0 0 0 5.7492 -9.3031 -7.4479 Cl 0 0 0 0 0 0 2.5177 -2.2939 -5.1184 C 0 0 0 0 0 0 3.4026 4.6488 0.4110 H 0 0 0 0 0 0 3.9259 3.9845 1.9575 H 0 0 0 0 0 0 5.1086 4.3011 0.6888 H 0 0 0 0 0 0 4.6020 1.8548 0.8179 H 0 0 0 0 0 0 4.0766 2.5215 -0.7345 H 0 0 0 0 0 0 0.1950 1.2130 1.0716 H 0 0 0 0 0 0 -0.6931 -1.0297 0.4296 H 0 0 0 0 0 0 3.0986 -2.0259 -1.3451 H 0 0 0 0 0 0 3.9996 0.1849 -0.7181 H 0 0 0 0 0 0 -0.5973 -3.8175 -2.9002 H 0 0 0 0 0 0 0.7225 -1.4058 -3.6448 H 0 0 0 0 0 0 1.0973 -5.0384 -3.4512 H 0 0 0 0 0 0 2.7673 -6.3168 -3.1137 H 0 0 0 0 0 0 3.9761 -7.3060 -6.5039 H 0 0 0 0 0 0 6.6249 -10.2736 -4.9075 H 0 0 0 0 0 0 6.0257 -9.6024 -2.5995 H 0 0 0 0 0 0 3.2455 -7.8381 -1.5903 H 0 0 0 0 0 0 4.8840 -8.2201 -1.0671 H 0 0 0 0 0 0 4.5054 -6.5932 -1.6232 H 0 0 0 0 0 0 3.5737 -2.4568 -4.8987 H 0 0 0 0 0 0 2.3497 -2.5470 -6.1663 H 0 0 0 0 0 0 2.3161 -1.2289 -4.9994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03374537 > 10.942 > 0.000105904 > 1 > 13_R_10_14_38 > 13_R_10_14_38 > ZINC03374537-3460 $$$$ ZINC03374638 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.6473 9.6810 -0.6621 C 0 0 0 0 0 0 -2.1366 10.3348 -1.7987 C 0 0 0 0 0 0 -1.5386 9.5836 -2.8276 C 0 0 0 0 0 0 -1.4467 8.1826 -2.7201 C 0 0 0 0 0 0 -1.9478 7.5170 -1.5774 C 0 0 0 0 0 0 -2.5576 8.2797 -0.5504 C 0 0 0 0 0 0 -1.8230 6.0996 -1.5524 N 0 0 0 0 0 0 -1.9935 5.2342 -0.5395 C 0 0 0 0 0 0 -2.3243 5.5500 0.6000 O 0 0 0 0 0 0 -1.7451 3.7634 -0.8669 C 0 0 0 0 0 0 -0.8625 3.0631 0.1898 C 0 0 1 0 0 0 -1.0991 3.4069 1.1978 H 0 0 0 0 0 0 -1.0513 1.5508 0.1915 C 0 0 0 0 0 0 -2.1567 1.0258 0.2873 O 0 0 0 0 0 0 0.0800 0.8539 0.0719 N 0 0 0 0 0 0 1.2682 1.5346 -0.0929 C 0 0 0 0 0 0 2.3668 0.8692 -0.2199 N 0 0 0 0 0 0 3.5302 1.6199 -0.3832 C 0 0 0 0 0 0 4.0953 1.7623 -1.6677 C 0 0 0 0 0 0 5.2720 2.5144 -1.8464 C 0 0 0 0 0 0 5.8996 3.1241 -0.7441 C 0 0 0 0 0 0 5.3589 2.9517 0.5569 C 0 0 0 0 0 0 4.1760 2.2073 0.7279 C 0 0 0 0 0 0 5.9633 3.5064 1.6624 O 0 0 0 0 0 0 7.3069 3.9239 1.4491 C 0 0 0 0 0 0 7.3955 4.7137 0.1340 C 0 0 0 0 0 0 7.0383 3.8680 -0.9536 O 0 0 0 0 0 0 0.8985 3.3119 -0.1004 S 0 0 0 0 0 0 -0.7131 7.2858 -4.0045 Cl 0 0 0 0 0 0 -3.1120 10.2532 0.1283 H 0 0 0 0 0 0 -2.2065 11.4100 -1.8826 H 0 0 0 0 0 0 -1.1492 10.0815 -3.7034 H 0 0 0 0 0 0 -2.9708 7.8164 0.3325 H 0 0 0 0 0 0 -1.4991 5.7041 -2.4226 H 0 0 0 0 0 0 -1.3080 3.6509 -1.8595 H 0 0 0 0 0 0 -2.7276 3.2908 -0.9109 H 0 0 0 0 0 0 0.0602 -0.1526 0.0784 H 0 0 0 0 0 0 3.6245 1.2993 -2.5227 H 0 0 0 0 0 0 5.6937 2.6307 -2.8334 H 0 0 0 0 0 0 3.7701 2.0858 1.7213 H 0 0 0 0 0 0 7.9659 3.0547 1.4251 H 0 0 0 0 0 0 7.6209 4.5450 2.2880 H 0 0 0 0 0 0 8.4103 5.0798 -0.0221 H 0 0 0 0 0 0 6.7376 5.5836 0.1588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03374638 > 11_S_28_13_10_12 > -18.6896 > 0.0001011 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC03374638-3461 $$$$ ZINC03374645 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7366 3.7028 -0.8457 C 0 0 0 0 0 0 -1.5026 3.4450 0.3063 C 0 0 0 0 0 0 -0.9167 2.7841 1.4019 C 0 0 0 0 0 0 0.4328 2.3852 1.3494 C 0 0 0 0 0 0 1.2139 2.6489 0.2004 C 0 0 0 0 0 0 0.6136 3.3055 -0.9026 C 0 0 0 0 0 0 2.5656 2.2045 0.2253 N 0 0 0 0 0 0 3.5886 2.5033 -0.5920 C 0 0 0 0 0 0 3.5089 3.2450 -1.5673 O 0 0 0 0 0 0 4.9301 1.8598 -0.2485 C 0 0 0 0 0 0 6.0943 2.8747 -0.2697 C 0 0 2 0 0 0 5.9817 3.5929 -1.0831 H 0 0 0 0 0 0 7.4463 2.2002 -0.4690 C 0 0 0 0 0 0 7.6675 1.4325 -1.4008 O 0 0 0 0 0 0 8.3579 2.5085 0.4550 N 0 0 0 0 0 0 7.9953 3.3324 1.5001 C 0 0 0 0 0 0 8.8662 3.6285 2.4054 N 0 0 0 0 0 0 8.4227 4.4505 3.4399 C 0 0 0 0 0 0 8.6813 5.8367 3.3968 C 0 0 0 0 0 0 8.2383 6.6738 4.4385 C 0 0 0 0 0 0 7.5402 6.1346 5.5352 C 0 0 0 0 0 0 7.3107 4.7354 5.6037 C 0 0 0 0 0 0 7.7474 3.9047 4.5542 C 0 0 0 0 0 0 6.6588 4.1685 6.6755 O 0 0 0 0 0 0 6.5761 5.0074 7.8221 C 0 0 0 0 0 0 6.1289 6.4147 7.3968 C 0 0 0 0 0 0 7.1040 6.9812 6.5286 O 0 0 0 0 0 0 6.2511 3.7835 1.2784 S 0 0 0 0 0 0 1.1228 1.5678 2.7089 Cl 0 0 0 0 0 0 -1.1837 4.2054 -1.6917 H 0 0 0 0 0 0 -2.5383 3.7505 0.3480 H 0 0 0 0 0 0 -1.5025 2.5806 2.2862 H 0 0 0 0 0 0 1.1630 3.5124 -1.8083 H 0 0 0 0 0 0 2.7889 1.6240 1.0202 H 0 0 0 0 0 0 4.8870 1.3534 0.7162 H 0 0 0 0 0 0 5.0951 1.0810 -0.9948 H 0 0 0 0 0 0 9.2864 2.1231 0.4018 H 0 0 0 0 0 0 9.2153 6.2644 2.5606 H 0 0 0 0 0 0 8.4276 7.7359 4.3948 H 0 0 0 0 0 0 7.5648 2.8420 4.6132 H 0 0 0 0 0 0 7.5431 5.0432 8.3260 H 0 0 0 0 0 0 5.8615 4.5769 8.5237 H 0 0 0 0 0 0 6.0169 7.0582 8.2694 H 0 0 0 0 0 0 5.1612 6.3790 6.8943 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03374645 > 11_R_28_13_10_12 > -18.7544 > 8.56769e-05 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC03374645-3462 $$$$ ZINC03374650 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.9625 8.8157 6.7179 C 0 0 0 0 0 0 -6.1570 7.5782 5.8664 C 0 0 0 0 0 0 -5.6402 6.3384 6.2914 C 0 0 0 0 0 0 -5.8230 5.1851 5.5044 C 0 0 0 0 0 0 -6.5353 5.2576 4.2828 C 0 0 0 0 0 0 -7.0416 6.5054 3.8598 C 0 0 0 0 0 0 -6.8586 7.6581 4.6475 C 0 0 0 0 0 0 -6.7446 4.1453 3.4217 N 0 0 0 0 0 0 -6.6644 2.8303 3.6927 C 0 0 0 0 0 0 -6.4194 2.3600 4.8007 O 0 0 0 0 0 0 -6.9311 1.8891 2.5190 C 0 0 0 0 0 0 -5.9952 0.6592 2.5104 C 0 0 1 0 0 0 -5.8194 0.2831 3.5192 H 0 0 0 0 0 0 -6.5751 -0.5026 1.7126 C 0 0 0 0 0 0 -7.7033 -0.9419 1.9152 O 0 0 0 0 0 0 -5.7599 -0.9896 0.7756 N 0 0 0 0 0 0 -4.5361 -0.3852 0.5771 C 0 0 0 0 0 0 -3.7450 -0.8426 -0.3346 N 0 0 0 0 0 0 -2.5236 -0.1869 -0.4836 C 0 0 0 0 0 0 -2.3363 0.7013 -1.5631 C 0 0 0 0 0 0 -1.1071 1.3672 -1.7300 C 0 0 0 0 0 0 -0.0511 1.1465 -0.8261 C 0 0 0 0 0 0 -0.2188 0.2235 0.2391 C 0 0 0 0 0 0 -1.4538 -0.4314 0.4070 C 0 0 0 0 0 0 0.8023 -0.0421 1.1233 O 0 0 0 0 0 0 2.0874 0.3781 0.6794 C 0 0 0 0 0 0 1.9961 1.8085 0.1256 C 0 0 0 0 0 0 1.1319 1.8263 -1.0052 O 0 0 0 0 0 0 -4.4013 1.0007 1.7417 S 0 0 0 0 0 0 -5.9364 9.7145 6.1012 H 0 0 0 0 0 0 -6.7802 8.9122 7.4325 H 0 0 0 0 0 0 -5.0256 8.7623 7.2732 H 0 0 0 0 0 0 -5.0987 6.2629 7.2232 H 0 0 0 0 0 0 -5.4000 4.2568 5.8578 H 0 0 0 0 0 0 -7.5830 6.5918 2.9293 H 0 0 0 0 0 0 -7.2601 8.6033 4.3118 H 0 0 0 0 0 0 -7.0306 4.3783 2.4852 H 0 0 0 0 0 0 -6.8583 2.4217 1.5705 H 0 0 0 0 0 0 -7.9705 1.5706 2.6138 H 0 0 0 0 0 0 -6.0465 -1.7699 0.2078 H 0 0 0 0 0 0 -3.1379 0.8796 -2.2650 H 0 0 0 0 0 0 -0.9730 2.0554 -2.5509 H 0 0 0 0 0 0 -1.5725 -1.1285 1.2233 H 0 0 0 0 0 0 2.7812 0.3388 1.5192 H 0 0 0 0 0 0 2.4602 -0.3096 -0.0811 H 0 0 0 0 0 0 1.6249 2.4963 0.8868 H 0 0 0 0 0 0 2.9814 2.1627 -0.1776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03374650 > 12_S_29_14_11_13 > -15.0311 > 8.15881e-05 > 1 > 12_S_29_14_11_13 > 12_S_29_14_11_13 > ZINC03374650-3463 $$$$ ZINC03374656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.8853 2.5501 -7.4981 C 0 0 0 0 0 0 -2.3691 2.1918 -6.1199 C 0 0 0 0 0 0 -2.6616 3.0188 -5.0175 C 0 0 0 0 0 0 -2.1796 2.6910 -3.7357 C 0 0 0 0 0 0 -1.3889 1.5323 -3.5430 C 0 0 0 0 0 0 -1.1084 0.7041 -4.6510 C 0 0 0 0 0 0 -1.5906 1.0328 -5.9325 C 0 0 0 0 0 0 -0.8823 1.1210 -2.2793 N 0 0 0 0 0 0 -0.7222 1.8355 -1.1511 C 0 0 0 0 0 0 -0.9701 3.0337 -1.0427 O 0 0 0 0 0 0 -0.1645 1.0725 0.0494 C 0 0 0 0 0 0 -0.8407 1.4713 1.3805 C 0 0 2 0 0 0 -1.0344 2.5439 1.4249 H 0 0 0 0 0 0 0.0247 1.1382 2.5899 C 0 0 0 0 0 0 1.1910 1.5087 2.6865 O 0 0 0 0 0 0 -0.5880 0.4064 3.5220 N 0 0 0 0 0 0 -1.8796 -0.0194 3.2924 C 0 0 0 0 0 0 -2.4778 -0.7371 4.1828 N 0 0 0 0 0 0 -3.7743 -1.1447 3.8741 C 0 0 0 0 0 0 -4.8775 -0.4142 4.3637 C 0 0 0 0 0 0 -6.1901 -0.8213 4.0577 C 0 0 0 0 0 0 -6.4134 -1.9641 3.2672 C 0 0 0 0 0 0 -5.3087 -2.7254 2.8036 C 0 0 0 0 0 0 -3.9982 -2.3078 3.1044 C 0 0 0 0 0 0 -5.4894 -3.8659 2.0539 O 0 0 0 0 0 0 -6.8091 -4.3964 2.1023 C 0 0 0 0 0 0 -7.8258 -3.2613 1.9043 C 0 0 0 0 0 0 -7.7075 -2.3261 2.9704 O 0 0 0 0 0 0 -2.3912 0.5974 1.6638 S 0 0 0 0 0 0 -2.1723 3.1969 -8.0098 H 0 0 0 0 0 0 -3.0356 1.6562 -8.1039 H 0 0 0 0 0 0 -3.8389 3.0748 -7.4317 H 0 0 0 0 0 0 -3.2589 3.9098 -5.1465 H 0 0 0 0 0 0 -2.4370 3.3428 -2.9145 H 0 0 0 0 0 0 -0.5137 -0.1895 -4.5324 H 0 0 0 0 0 0 -1.3592 0.3914 -6.7706 H 0 0 0 0 0 0 -0.5640 0.1670 -2.2370 H 0 0 0 0 0 0 -0.2445 -0.0040 -0.1037 H 0 0 0 0 0 0 0.9022 1.2993 0.0864 H 0 0 0 0 0 0 -0.1033 0.1482 4.3657 H 0 0 0 0 0 0 -4.7209 0.4657 4.9709 H 0 0 0 0 0 0 -7.0309 -0.2517 4.4243 H 0 0 0 0 0 0 -3.1638 -2.8909 2.7443 H 0 0 0 0 0 0 -6.9713 -4.9006 3.0561 H 0 0 0 0 0 0 -6.9176 -5.1454 1.3179 H 0 0 0 0 0 0 -8.8412 -3.6577 1.8936 H 0 0 0 0 0 0 -7.6646 -2.7580 0.9499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03374656 > 12_R_29_14_11_13 > -15.1088 > 8.75958e-05 > 1 > 12_R_29_14_11_13 > 12_R_29_14_11_13 > ZINC03374656-3464 $$$$ ZINC03376939 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5183 -3.5852 -0.5867 C 0 0 0 0 0 0 -1.6904 -2.8042 -0.5495 C 0 0 0 0 0 0 -1.9224 -1.8437 -1.5517 C 0 0 0 0 0 0 -1.0074 -1.6831 -2.6097 C 0 0 0 0 0 0 0.1640 -2.4652 -2.6463 C 0 0 0 0 0 0 0.4149 -3.4160 -1.6311 C 0 0 0 0 0 0 1.5257 -4.1703 -1.6366 N 0 0 0 0 0 0 2.6102 -4.1948 -2.6031 C 0 0 0 0 0 0 3.6797 -5.2230 -2.2287 C 0 0 0 0 0 0 3.5408 -5.8790 -1.1958 O 0 0 0 0 0 0 4.7121 -5.3291 -3.0768 N 0 0 0 0 0 0 5.8567 -6.1688 -3.0277 C 0 0 0 0 0 0 6.1035 -7.1480 -2.0336 C 0 0 0 0 0 0 7.2760 -7.9276 -2.0864 C 0 0 0 0 0 0 8.2060 -7.7390 -3.1259 C 0 0 0 0 0 0 7.9646 -6.7696 -4.1165 C 0 0 0 0 0 0 6.7944 -5.9902 -4.0653 C 0 0 0 0 0 0 6.5615 -5.0569 -5.0206 F 0 0 0 0 0 0 9.6394 -8.6958 -3.1856 Cl 0 0 0 0 0 0 -3.4113 -0.8462 -1.4952 S 0 0 0 0 0 0 -4.4617 -1.6323 -0.8316 O 0 0 0 0 0 0 -3.6337 -0.2719 -2.8306 O 0 0 0 0 0 0 -3.0025 0.4655 -0.4333 N 0 0 0 0 0 0 -2.3934 1.7029 -0.9452 C 0 0 0 0 0 0 -0.8797 1.5863 -1.1974 C 0 0 0 0 0 0 -0.0390 0.9276 -0.0857 C 0 0 0 0 0 0 -0.5882 1.0761 1.3434 C 0 0 0 0 0 0 -1.6835 0.0441 1.6677 C 0 0 0 0 0 0 -3.0580 0.3196 1.0318 C 0 0 0 0 0 0 -0.3456 -4.3148 0.1911 H 0 0 0 0 0 0 -2.4134 -2.9305 0.2430 H 0 0 0 0 0 0 -1.2093 -0.9587 -3.3848 H 0 0 0 0 0 0 0.8595 -2.3260 -3.4600 H 0 0 0 0 0 0 1.6804 -4.8507 -0.8962 H 0 0 0 0 0 0 2.2114 -4.4373 -3.5893 H 0 0 0 0 0 0 3.0692 -3.2068 -2.6591 H 0 0 0 0 0 0 4.6886 -4.7130 -3.8760 H 0 0 0 0 0 0 5.4144 -7.3249 -1.2223 H 0 0 0 0 0 0 7.4617 -8.6733 -1.3269 H 0 0 0 0 0 0 8.6750 -6.6227 -4.9159 H 0 0 0 0 0 0 -2.5893 2.5166 -0.2463 H 0 0 0 0 0 0 -2.8976 1.9917 -1.8688 H 0 0 0 0 0 0 -0.5016 2.5958 -1.3641 H 0 0 0 0 0 0 -0.7021 1.0640 -2.1367 H 0 0 0 0 0 0 0.0919 -0.1317 -0.3073 H 0 0 0 0 0 0 0.9660 1.3491 -0.1275 H 0 0 0 0 0 0 0.2368 0.9108 2.0374 H 0 0 0 0 0 0 -0.9340 2.0930 1.5318 H 0 0 0 0 0 0 -1.8207 0.0198 2.7495 H 0 0 0 0 0 0 -1.3374 -0.9539 1.4050 H 0 0 0 0 0 0 -3.4918 1.2232 1.4614 H 0 0 0 0 0 0 -3.7486 -0.4841 1.2906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03376939 > -19.215 > 6.76229e-05 > 1 > ZINC03376939-3465 $$$$ ZINC03382779 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8423 1.8014 1.1421 C 0 0 0 0 0 0 0.3394 0.8458 1.1552 C 0 0 0 0 0 0 1.5600 1.2705 1.7222 C 0 0 0 0 0 0 2.6724 0.4090 1.7475 C 0 0 0 0 0 0 2.5675 -0.8853 1.2076 C 0 0 0 0 0 0 1.3529 -1.3154 0.6418 C 0 0 0 0 0 0 0.2326 -0.4548 0.6020 C 0 0 0 0 0 0 -0.9463 -0.8593 0.0863 N 0 0 0 0 0 0 -1.3348 -1.5907 -1.0104 C 0 0 0 0 0 0 -2.6386 -1.5800 -1.2063 N 0 0 0 0 0 0 -2.9906 -2.3013 -2.2658 C 0 0 0 0 0 0 -2.1883 -2.9505 -3.1078 N 0 0 0 0 0 0 -0.9275 -2.8376 -2.7597 C 0 0 0 0 0 0 -0.4069 -2.1913 -1.7408 N 0 0 0 0 0 0 -0.0452 -3.4790 -3.5676 N 0 0 0 0 0 0 -4.4841 -2.3881 -2.5455 C 0 0 0 0 0 0 -4.8887 -3.6525 -3.0524 O 0 0 0 0 0 0 -4.7987 -4.7325 -2.2615 C 0 0 0 0 0 0 -4.4560 -4.6872 -1.0788 O 0 0 0 0 0 0 -5.1451 -5.9856 -2.9808 C 0 0 0 0 0 0 -6.3365 -6.0513 -3.7453 C 0 0 0 0 0 0 -6.6828 -7.2338 -4.4265 C 0 0 0 0 0 0 -5.8495 -8.3639 -4.3532 C 0 0 0 0 0 0 -4.6644 -8.3081 -3.5980 C 0 0 0 0 0 0 -4.3052 -7.1292 -2.9137 C 0 0 0 0 0 0 -2.8061 -7.1332 -2.0468 Cl 0 0 0 0 0 0 -7.1794 -4.9920 -3.8217 F 0 0 0 0 0 0 -1.6499 1.4146 1.7637 H 0 0 0 0 0 0 -0.5647 2.7843 1.5231 H 0 0 0 0 0 0 -1.2149 1.9308 0.1254 H 0 0 0 0 0 0 1.6507 2.2616 2.1418 H 0 0 0 0 0 0 3.6044 0.7401 2.1824 H 0 0 0 0 0 0 3.4167 -1.5522 1.2273 H 0 0 0 0 0 0 1.2892 -2.3158 0.2394 H 0 0 0 0 0 0 -1.7385 -0.3871 0.4834 H 0 0 0 0 0 0 -0.4286 -4.1902 -4.1661 H 0 0 0 0 0 0 0.8761 -3.6182 -3.1881 H 0 0 0 0 0 0 -5.0459 -2.1576 -1.6389 H 0 0 0 0 0 0 -4.7411 -1.6238 -3.2784 H 0 0 0 0 0 0 -7.5965 -7.2695 -5.0021 H 0 0 0 0 0 0 -6.1177 -9.2707 -4.8759 H 0 0 0 0 0 0 -4.0186 -9.1732 -3.5459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03382779 > -223.327 > 7.94691e-05 > 1 > ZINC03382779-3466 $$$$ ZINC03383553 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.1368 5.5234 -0.7890 C 0 0 0 0 0 0 8.0590 4.4501 0.3042 C 0 0 0 0 0 0 9.0633 4.7191 1.4308 C 0 0 0 0 0 0 6.7120 4.3511 0.8354 N 0 0 0 0 0 0 5.5504 3.7953 0.3199 C 0 0 0 0 0 0 5.4796 3.1790 -0.8628 N 0 0 0 0 0 0 4.1980 2.7193 -1.1311 N 0 0 0 0 0 0 3.3411 3.0030 -0.1429 C 0 0 0 0 0 0 4.0453 3.8657 1.2185 S 0 0 0 0 0 0 1.6319 2.5715 -0.1353 S 0 0 0 0 0 0 1.5021 1.8473 -1.8097 C 0 0 0 0 0 0 0.1021 1.3640 -2.1905 C 0 0 0 0 0 0 -0.1321 1.0792 -3.3620 O 0 0 0 0 0 0 -0.7952 1.2860 -1.1934 N 0 0 0 0 0 0 -2.1673 0.9075 -1.2262 C 0 0 0 0 0 0 -2.6762 0.0326 -2.2167 C 0 0 0 0 0 0 -4.0283 -0.3533 -2.2079 C 0 0 0 0 0 0 -4.8899 0.1203 -1.2040 C 0 0 0 0 0 0 -4.4005 0.9818 -0.2029 C 0 0 0 0 0 0 -3.0365 1.3810 -0.2054 C 0 0 0 0 0 0 -2.5823 2.2533 0.8158 C 0 0 0 0 0 0 -3.4627 2.7105 1.8154 C 0 0 0 0 0 0 -4.8093 2.3053 1.8094 C 0 0 0 0 0 0 -5.2771 1.4433 0.8011 C 0 0 0 0 0 0 9.1405 5.5797 -1.2115 H 0 0 0 0 0 0 7.4537 5.3005 -1.6098 H 0 0 0 0 0 0 7.8831 6.5111 -0.4031 H 0 0 0 0 0 0 8.3015 3.4861 -0.1477 H 0 0 0 0 0 0 9.0307 3.9334 2.1866 H 0 0 0 0 0 0 10.0821 4.7502 1.0425 H 0 0 0 0 0 0 8.8717 5.6722 1.9250 H 0 0 0 0 0 0 6.5950 4.7680 1.7462 H 0 0 0 0 0 0 2.1859 1.0020 -1.8936 H 0 0 0 0 0 0 1.8178 2.5879 -2.5457 H 0 0 0 0 0 0 -0.4522 1.6286 -0.3089 H 0 0 0 0 0 0 -2.0397 -0.3646 -2.9933 H 0 0 0 0 0 0 -4.4020 -1.0183 -2.9728 H 0 0 0 0 0 0 -5.9266 -0.1838 -1.2057 H 0 0 0 0 0 0 -1.5596 2.5950 0.8504 H 0 0 0 0 0 0 -3.1042 3.3764 2.5870 H 0 0 0 0 0 0 -5.4846 2.6573 2.5759 H 0 0 0 0 0 0 -6.3136 1.1386 0.8017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03383553 > -10.3834 > 0.00018824 > 1 > ZINC03383553-3467 $$$$ ZINC03384010 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.6840 2.0342 -0.7030 C 0 0 0 0 0 0 0.3041 0.5658 -0.5049 C 0 0 0 0 0 0 0.8988 -0.2699 -1.5338 N 0 0 0 0 0 0 0.7975 -1.6102 -1.6520 C 0 0 0 0 0 0 0.0043 -2.3763 -0.7718 C 0 0 0 0 0 0 -0.1322 -3.7658 -0.9619 C 0 0 0 0 0 0 0.5286 -4.4146 -2.0326 C 0 0 0 0 0 0 1.3427 -3.6487 -2.8946 C 0 0 0 0 0 0 1.4791 -2.2605 -2.7053 C 0 0 0 0 0 0 2.2603 -1.5487 -3.5299 N 0 0 0 0 0 0 1.6990 -0.6936 -4.9029 S 0 0 0 0 0 0 1.1838 0.5731 -4.3623 O 0 0 0 0 0 0 2.8092 -0.7273 -5.8642 O 0 0 0 0 0 0 0.3451 -1.7042 -5.5014 C 0 0 0 0 0 0 0.6073 -2.7604 -6.3957 C 0 0 0 0 0 0 -0.4508 -3.5874 -6.8253 C 0 0 0 0 0 0 -1.7609 -3.3553 -6.3589 C 0 0 0 0 0 0 -2.0176 -2.2956 -5.4652 C 0 0 0 0 0 0 -0.9624 -1.4668 -5.0329 C 0 0 0 0 0 0 -3.0516 -4.3733 -6.8775 Cl 0 0 0 0 0 0 0.3909 -5.8775 -2.2795 C 0 0 0 0 0 0 0.9340 -6.4612 -3.2186 O 0 0 0 0 0 0 -0.3935 -6.4921 -1.3745 O 0 0 0 0 0 0 -0.6217 -7.8865 -1.4840 C 0 0 0 0 0 0 -1.5429 -8.3365 -0.3468 C 0 0 0 0 0 0 1.7643 2.1747 -0.6523 H 0 0 0 0 0 0 0.3404 2.4077 -1.6685 H 0 0 0 0 0 0 0.2343 2.6573 0.0705 H 0 0 0 0 0 0 0.6386 0.2267 0.4769 H 0 0 0 0 0 0 -0.7815 0.4586 -0.5321 H 0 0 0 0 0 0 1.1365 0.2167 -2.3970 H 0 0 0 0 0 0 -0.5234 -1.9085 0.0455 H 0 0 0 0 0 0 -0.7577 -4.3228 -0.2791 H 0 0 0 0 0 0 1.8671 -4.1290 -3.7093 H 0 0 0 0 0 0 2.8045 -0.9032 -2.9791 H 0 0 0 0 0 0 1.6183 -2.9335 -6.7360 H 0 0 0 0 0 0 -0.2583 -4.4029 -7.5073 H 0 0 0 0 0 0 -3.0227 -2.1239 -5.1081 H 0 0 0 0 0 0 -1.1434 -0.6603 -4.3366 H 0 0 0 0 0 0 -1.0771 -8.1130 -2.4494 H 0 0 0 0 0 0 0.3274 -8.4224 -1.4346 H 0 0 0 0 0 0 -2.5023 -7.8207 -0.3920 H 0 0 0 0 0 0 -1.7362 -9.4077 -0.4059 H 0 0 0 0 0 0 -1.0948 -8.1308 0.6255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03384010 > -39.1386 > 9.12511e-05 > 1 > ZINC03384010-3468 $$$$ ZINC03384168 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.3515 8.3914 4.0640 C 0 0 0 0 0 0 -1.4947 9.7017 3.3071 C 0 0 0 0 0 0 -2.4540 10.6430 3.7378 C 0 0 0 0 0 0 -2.6120 11.8633 3.0549 C 0 0 0 0 0 0 -1.8073 12.1495 1.9375 C 0 0 0 0 0 0 -0.8479 11.2157 1.5037 C 0 0 0 0 0 0 -0.6876 9.9836 2.1768 C 0 0 0 0 0 0 0.2443 9.0890 1.7897 N 0 0 0 0 0 0 0.6761 8.5922 0.5840 C 0 0 0 0 0 0 1.4928 7.5659 0.7086 N 0 0 0 0 0 0 1.8904 7.0983 -0.4715 C 0 0 0 0 0 0 1.5618 7.5508 -1.6773 N 0 0 0 0 0 0 0.7362 8.5697 -1.6020 C 0 0 0 0 0 0 0.2509 9.1627 -0.5339 N 0 0 0 0 0 0 0.3445 9.0866 -2.7948 N 0 0 0 0 0 0 2.7816 5.8816 -0.4349 C 0 0 0 0 0 0 2.0312 4.7159 -0.1545 O 0 0 0 0 0 0 2.6759 3.5675 0.0315 C 0 0 0 0 0 0 3.9009 3.4534 -0.0380 O 0 0 0 0 0 0 1.7849 2.4352 0.3294 C 0 0 0 0 0 0 2.0840 1.1090 0.5668 C 0 0 0 0 0 0 0.9134 0.3275 0.8193 C 0 0 0 0 0 0 -0.2479 1.0511 0.7736 C 0 0 0 0 0 0 0.0582 2.7251 0.4175 S 0 0 0 0 0 0 3.4647 0.5197 0.5675 C 0 0 0 0 0 0 -0.3704 8.3301 4.5350 H 0 0 0 0 0 0 -2.1066 8.2969 4.8444 H 0 0 0 0 0 0 -1.4663 7.5457 3.3851 H 0 0 0 0 0 0 -3.0762 10.4339 4.5956 H 0 0 0 0 0 0 -3.3490 12.5794 3.3888 H 0 0 0 0 0 0 -1.9226 13.0853 1.4111 H 0 0 0 0 0 0 -0.2342 11.4549 0.6477 H 0 0 0 0 0 0 0.5576 8.4940 2.5358 H 0 0 0 0 0 0 -0.1233 9.9772 -2.7812 H 0 0 0 0 0 0 0.8492 8.8009 -3.6162 H 0 0 0 0 0 0 3.5464 6.0300 0.3292 H 0 0 0 0 0 0 3.2946 5.7702 -1.3914 H 0 0 0 0 0 0 0.9633 -0.7326 1.0243 H 0 0 0 0 0 0 -1.2613 0.7077 0.9255 H 0 0 0 0 0 0 3.9517 0.6545 -0.3987 H 0 0 0 0 0 0 4.0942 0.9905 1.3231 H 0 0 0 0 0 0 3.4474 -0.5497 0.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03384168 > -224.695 > 9.49297e-05 > 1 > ZINC03384168-3469 $$$$ ZINC03385719 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3774 5.0817 -3.6301 C 0 0 0 0 0 0 -8.7671 5.0551 -3.0149 C 0 0 0 0 0 0 -9.7275 5.9952 -3.4455 C 0 0 0 0 0 0 -11.0210 5.9979 -2.8912 C 0 0 0 0 0 0 -11.3614 5.0563 -1.9034 C 0 0 0 0 0 0 -10.4088 4.1152 -1.4706 C 0 0 0 0 0 0 -9.1047 4.1098 -2.0144 C 0 0 0 0 0 0 -8.1886 3.1985 -1.6287 N 0 0 0 0 0 0 -7.7835 2.6774 -0.4243 C 0 0 0 0 0 0 -6.6894 1.9486 -0.5154 N 0 0 0 0 0 0 -6.3117 1.4648 0.6650 C 0 0 0 0 0 0 -6.9031 1.6404 1.8417 N 0 0 0 0 0 0 -7.9722 2.3972 1.7369 C 0 0 0 0 0 0 -8.4920 2.9474 0.6623 N 0 0 0 0 0 0 -8.6317 2.6320 2.9000 N 0 0 0 0 0 0 -5.0332 0.6619 0.6716 C 0 0 0 0 0 0 -3.9328 1.4575 0.2702 O 0 0 0 0 0 0 -2.7504 0.8772 0.0907 C 0 0 0 0 0 0 -2.5450 -0.3213 0.2874 O 0 0 0 0 0 0 -1.7009 1.8288 -0.3709 C 0 0 0 0 0 0 -0.3788 1.3641 -0.5607 C 0 0 0 0 0 0 0.6331 2.2410 -0.9994 C 0 0 0 0 0 0 0.3312 3.5920 -1.2543 C 0 0 0 0 0 0 -0.9812 4.0651 -1.0705 C 0 0 0 0 0 0 -1.9924 3.1903 -0.6307 C 0 0 0 0 0 0 -1.3530 5.7190 -1.3866 Cl 0 0 0 0 0 0 -7.1926 4.1657 -4.1913 H 0 0 0 0 0 0 -7.2590 5.9242 -4.3116 H 0 0 0 0 0 0 -6.6188 5.1738 -2.8521 H 0 0 0 0 0 0 -9.4770 6.7221 -4.2041 H 0 0 0 0 0 0 -11.7515 6.7212 -3.2241 H 0 0 0 0 0 0 -12.3532 5.0526 -1.4762 H 0 0 0 0 0 0 -10.6891 3.3954 -0.7155 H 0 0 0 0 0 0 -7.5022 3.0031 -2.3354 H 0 0 0 0 0 0 -9.5499 3.0385 2.8359 H 0 0 0 0 0 0 -8.3931 2.0656 3.6959 H 0 0 0 0 0 0 -5.1531 -0.1845 -0.0064 H 0 0 0 0 0 0 -4.8519 0.2579 1.6688 H 0 0 0 0 0 0 -0.1348 0.3277 -0.3691 H 0 0 0 0 0 0 1.6405 1.8768 -1.1409 H 0 0 0 0 0 0 1.1041 4.2670 -1.5916 H 0 0 0 0 0 0 -2.9911 3.5817 -0.5005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03385719 > -231.463 > 0.000104168 > 1 > ZINC03385719-3470 $$$$ ZINC03386279 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.8073 0.1607 -1.8559 C 0 0 0 0 0 0 -4.8945 -0.6626 -0.7172 C 0 0 0 0 0 0 -3.7527 -0.8956 0.0736 C 0 0 0 0 0 0 -2.5158 -0.3107 -0.2733 C 0 0 0 0 0 0 -2.4362 0.5218 -1.4113 C 0 0 0 0 0 0 -3.5783 0.7541 -2.2014 C 0 0 0 0 0 0 -1.2863 -0.5728 0.5824 C 0 0 0 0 0 0 -0.1441 -1.0164 -0.2060 N 0 0 0 0 0 0 0.1102 -2.2350 -0.7251 C 0 0 0 0 0 0 1.2774 -2.3151 -1.3661 N 0 0 0 0 0 0 1.8196 -1.0535 -1.2935 N 0 0 0 0 0 0 0.9426 -0.3224 -0.6018 C 0 0 0 0 0 0 1.1637 1.3858 -0.2182 S 0 0 0 0 0 0 2.5898 1.7458 -1.3031 C 0 0 0 0 0 0 3.0287 3.2105 -1.3124 C 0 0 0 0 0 0 3.8506 3.5862 -2.1425 O 0 0 0 0 0 0 2.4721 4.0135 -0.3923 N 0 0 0 0 0 0 2.6552 5.4082 -0.1691 C 0 0 0 0 0 0 3.7175 6.1646 -0.7157 C 0 0 0 0 0 0 3.7969 7.5337 -0.4135 C 0 0 0 0 0 0 2.8209 8.0973 0.4216 C 0 0 0 0 0 0 1.8123 7.3859 0.9546 N 0 0 0 0 0 0 1.7323 6.0740 0.6671 C 0 0 0 0 0 0 0.4284 5.1841 1.3731 Cl 0 0 0 0 0 0 -0.8103 -3.4011 -0.5477 C 0 0 0 0 0 0 -0.9655 -4.4452 -1.6329 C 0 0 0 0 0 0 -2.1003 -3.5021 -1.3321 C 0 0 0 0 0 0 -5.6833 0.3400 -2.4625 H 0 0 0 0 0 0 -5.8389 -1.1147 -0.4503 H 0 0 0 0 0 0 -3.8338 -1.5294 0.9448 H 0 0 0 0 0 0 -1.5008 0.9861 -1.6880 H 0 0 0 0 0 0 -3.5116 1.3892 -3.0732 H 0 0 0 0 0 0 -1.5004 -1.3327 1.3343 H 0 0 0 0 0 0 -1.0316 0.3343 1.1301 H 0 0 0 0 0 0 3.4405 1.1358 -0.9977 H 0 0 0 0 0 0 2.3421 1.4589 -2.3259 H 0 0 0 0 0 0 1.7659 3.5642 0.1779 H 0 0 0 0 0 0 4.4776 5.7318 -1.3467 H 0 0 0 0 0 0 4.5948 8.1410 -0.8151 H 0 0 0 0 0 0 2.8541 9.1472 0.6730 H 0 0 0 0 0 0 -0.8045 -3.7435 0.4849 H 0 0 0 0 0 0 -0.4180 -4.2932 -2.5616 H 0 0 0 0 0 0 -1.0709 -5.4815 -1.3191 H 0 0 0 0 0 0 -2.9706 -3.9034 -0.8174 H 0 0 0 0 0 0 -2.3095 -2.7211 -2.0613 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03386279 > -48.3914 > 0.000121596 > 1 > ZINC03386279-3471 $$$$ ZINC03386785 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.3688 3.7051 -0.1823 C 0 0 0 0 0 0 5.1978 4.5963 0.0604 C 0 0 0 0 0 0 3.8445 4.4441 -0.0544 C 0 0 0 0 0 0 3.2380 5.6753 0.3179 C 0 0 0 0 0 0 4.2781 6.4984 0.6494 C 0 0 0 0 0 0 5.4743 5.8574 0.5015 O 0 0 0 0 0 0 3.1361 3.2452 -0.4889 C 0 0 0 0 0 0 3.4323 2.6292 -1.6378 N 0 0 0 0 0 0 2.5918 1.5446 -1.7149 N 0 0 0 0 0 0 1.8581 1.5830 -0.6025 C 0 0 0 0 0 0 2.1524 2.6251 0.2011 N 0 0 0 0 0 0 1.5850 2.9688 1.4976 C 0 0 0 0 0 0 2.4520 2.4819 2.6404 C 0 0 0 0 0 0 3.1130 3.2877 3.4852 C 0 0 0 0 0 0 0.6293 0.3908 -0.1793 S 0 0 0 0 0 0 0.6203 -0.5896 -1.7200 C 0 0 0 0 0 0 -0.4373 -1.6924 -1.7624 C 0 0 0 0 0 0 -0.2963 -2.6208 -2.5549 O 0 0 0 0 0 0 -1.4664 -1.5647 -0.9067 N 0 0 0 0 0 0 -2.5669 -2.3457 -0.7291 C 0 0 0 0 0 0 -3.4814 -2.2299 0.3030 C 0 0 0 0 0 0 -4.5673 -3.1581 0.1967 C 0 0 0 0 0 0 -4.4651 -3.9914 -0.8829 C 0 0 0 0 0 0 -3.0419 -3.6447 -1.8135 S 0 0 0 0 0 0 -3.3766 -1.2155 1.3993 C 0 0 0 0 0 0 -2.8003 -0.1392 1.2764 O 0 0 0 0 0 0 -3.8873 -1.5833 2.5686 N 0 0 0 0 0 0 6.3593 3.3296 -1.2059 H 0 0 0 0 0 0 7.3080 4.2360 -0.0262 H 0 0 0 0 0 0 6.3466 2.8481 0.4904 H 0 0 0 0 0 0 2.1885 5.9281 0.3326 H 0 0 0 0 0 0 4.3467 7.5224 0.9879 H 0 0 0 0 0 0 1.4478 4.0472 1.5556 H 0 0 0 0 0 0 0.5894 2.5353 1.5928 H 0 0 0 0 0 0 2.5293 1.4098 2.7596 H 0 0 0 0 0 0 3.0642 4.3634 3.3933 H 0 0 0 0 0 0 3.7179 2.8811 4.2828 H 0 0 0 0 0 0 0.4473 0.0722 -2.5692 H 0 0 0 0 0 0 1.6023 -1.0423 -1.8618 H 0 0 0 0 0 0 -1.3999 -0.7632 -0.2885 H 0 0 0 0 0 0 -5.3833 -3.1797 0.9036 H 0 0 0 0 0 0 -5.1339 -4.7778 -1.2024 H 0 0 0 0 0 0 -4.2884 -2.4993 2.6760 H 0 0 0 0 0 0 -3.8071 -0.9416 3.3403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03386785 > -19.6939 > 8.3205e-05 > 1 > ZINC03386785-3472 $$$$ ZINC03387330 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.8693 0.2959 -0.9788 C 0 0 0 0 0 0 -1.0761 1.5984 -0.2179 C 0 0 0 0 0 0 -1.9719 1.6685 0.6184 O 0 0 0 0 0 0 -0.2488 2.6058 -0.5456 N 0 0 0 0 0 0 -0.1863 3.9225 -0.0128 C 0 0 0 0 0 0 -0.6879 4.2763 1.2618 C 0 0 0 0 0 0 -0.5704 5.5972 1.7349 C 0 0 0 0 0 0 0.0624 6.5871 0.9471 C 0 0 0 0 0 0 0.5615 6.2324 -0.3232 C 0 0 0 0 0 0 0.4468 4.9108 -0.7946 C 0 0 0 0 0 0 0.1991 7.9436 1.3462 N 0 0 0 0 0 0 0.1316 8.4920 2.5731 C 0 0 0 0 0 0 -0.0641 7.8617 3.6090 O 0 0 0 0 0 0 0.3216 10.0084 2.6462 C 0 0 0 0 0 0 1.0568 10.4577 1.5109 O 0 0 0 0 0 0 1.2810 11.7714 1.3461 C 0 0 0 0 0 0 0.8546 12.6342 2.1131 O 0 0 0 0 0 0 2.0859 12.0734 0.1268 C 0 0 0 0 0 0 2.6416 11.0487 -0.6790 C 0 0 0 0 0 0 3.3966 11.3710 -1.8246 C 0 0 0 0 0 0 3.6056 12.7170 -2.1774 C 0 0 0 0 0 0 3.0611 13.7425 -1.3830 C 0 0 0 0 0 0 2.3067 13.4221 -0.2368 C 0 0 0 0 0 0 4.7254 13.1908 -3.8778 I 0 0 0 0 0 0 -1.5623 -0.4658 -0.6198 H 0 0 0 0 0 0 -1.0481 0.4414 -2.0439 H 0 0 0 0 0 0 0.1453 -0.0758 -0.8361 H 0 0 0 0 0 0 0.3833 2.4122 -1.3048 H 0 0 0 0 0 0 -1.1650 3.5485 1.9013 H 0 0 0 0 0 0 -0.9814 5.8246 2.7070 H 0 0 0 0 0 0 1.0441 6.9694 -0.9480 H 0 0 0 0 0 0 0.8432 4.6671 -1.7692 H 0 0 0 0 0 0 0.4390 8.6034 0.6227 H 0 0 0 0 0 0 -0.6618 10.4805 2.6858 H 0 0 0 0 0 0 0.8516 10.2615 3.5664 H 0 0 0 0 0 0 2.5046 10.0075 -0.4275 H 0 0 0 0 0 0 3.8201 10.5862 -2.4343 H 0 0 0 0 0 0 3.2234 14.7760 -1.6529 H 0 0 0 0 0 0 1.8952 14.2212 0.3648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03387330 > -10.571 > 0.000141628 > 1 > ZINC03387330-3473 $$$$ ZINC03388628 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0673 0.7383 -0.1601 C 0 0 0 0 0 0 -0.9838 2.0504 0.7004 S 0 0 0 0 0 0 -0.2750 2.3406 1.9532 O 0 0 0 0 0 0 -1.2486 3.1152 -0.2764 O 0 0 0 0 0 0 -2.5474 1.2809 1.1074 C 0 0 0 0 0 0 -2.6800 0.5356 2.2950 C 0 0 0 0 0 0 -3.9073 -0.0989 2.5891 C 0 0 0 0 0 0 -5.0111 -0.0013 1.7129 C 0 0 0 0 0 0 -4.8447 0.7600 0.5155 C 0 0 0 0 0 0 -3.6246 1.3943 0.2100 C 0 0 0 0 0 0 -6.3456 0.7450 -0.4072 S 0 0 0 0 0 0 -7.0518 -0.2791 0.8473 C 0 0 0 0 0 0 -6.2634 -0.5735 1.8895 N 0 0 0 0 0 0 -8.3989 -0.7078 0.7394 N 0 0 0 0 0 0 -9.0453 -1.6744 1.4143 C 0 0 0 0 0 0 -8.5314 -2.4149 2.2496 O 0 0 0 0 0 0 -10.5265 -1.8458 1.0639 C 0 0 0 0 0 0 -10.9979 -3.3090 1.1362 C 0 0 0 0 0 0 -12.4351 -3.4510 0.7359 C 0 0 0 0 0 0 -13.5156 -3.4442 1.5807 C 0 0 0 0 0 0 -14.6729 -3.5899 0.8330 N 0 0 0 0 0 0 -15.5976 -3.6187 1.2355 H 0 0 0 0 0 0 -14.3770 -3.6961 -0.5100 C 0 0 0 0 0 0 -12.9564 -3.6130 -0.5958 C 0 0 0 0 0 0 -12.3804 -3.6974 -1.8851 C 0 0 0 0 0 0 -13.1824 -3.8553 -3.0349 C 0 0 0 0 0 0 -14.5839 -3.9329 -2.9186 C 0 0 0 0 0 0 -15.1860 -3.8532 -1.6490 C 0 0 0 0 0 0 0.0609 -0.1033 0.5164 H 0 0 0 0 0 0 0.9031 1.1366 -0.4481 H 0 0 0 0 0 0 -0.6258 0.4385 -1.0434 H 0 0 0 0 0 0 -1.8423 0.4611 2.9752 H 0 0 0 0 0 0 -4.0235 -0.6690 3.4989 H 0 0 0 0 0 0 -3.5070 1.9778 -0.6924 H 0 0 0 0 0 0 -8.9406 -0.2351 0.0353 H 0 0 0 0 0 0 -11.1115 -1.2355 1.7524 H 0 0 0 0 0 0 -10.7131 -1.4583 0.0617 H 0 0 0 0 0 0 -10.3704 -3.9297 0.4951 H 0 0 0 0 0 0 -10.8539 -3.6928 2.1476 H 0 0 0 0 0 0 -13.5471 -3.3468 2.6578 H 0 0 0 0 0 0 -11.3073 -3.6444 -1.9831 H 0 0 0 0 0 0 -12.7200 -3.9206 -4.0101 H 0 0 0 0 0 0 -15.1945 -4.0558 -3.8025 H 0 0 0 0 0 0 -16.2591 -3.9140 -1.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03388628 > -30.4556 > 0.000173919 > 1 > ZINC03388628-3474 $$$$ ZINC03388841 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.1141 -7.1573 -5.8922 C 0 0 0 0 0 0 -6.8886 -7.4883 -5.2843 C 0 0 0 0 0 0 -6.6780 -7.2048 -3.9213 C 0 0 0 0 0 0 -7.6939 -6.5831 -3.1622 C 0 0 0 0 0 0 -8.9258 -6.2611 -3.7736 C 0 0 0 0 0 0 -9.1330 -6.5470 -5.1368 C 0 0 0 0 0 0 -7.4651 -6.2558 -1.6995 C 0 0 0 0 0 0 -7.3540 -4.3665 -0.1122 C 0 0 0 0 0 0 -7.1231 -2.8501 0.0459 C 0 0 0 0 0 0 -5.7220 -2.4660 -0.4512 C 0 0 0 0 0 0 -5.5766 -2.9134 -1.9176 C 0 0 0 0 0 0 -5.8201 -4.4261 -2.0530 C 0 0 0 0 0 0 -5.4767 -1.0267 -0.2972 N 0 0 0 0 0 0 -4.2515 -0.4566 -0.1399 C 0 0 0 0 0 0 -2.8058 -1.2972 -0.1247 S 0 0 0 0 0 0 -4.4045 0.8889 -0.0359 N 0 0 0 0 0 0 -3.4013 1.8860 0.1255 C 0 0 0 0 0 0 -2.4390 1.8270 1.1602 C 0 0 0 0 0 0 -1.4755 2.8504 1.3151 C 0 0 0 0 0 0 -1.5027 3.9519 0.4281 C 0 0 0 0 0 0 -2.4799 4.0334 -0.5835 C 0 0 0 0 0 0 -3.4331 3.0088 -0.7301 C 0 0 0 0 0 0 -4.6406 3.1369 -1.9604 Cl 0 0 0 0 0 0 -0.4650 2.7718 2.3895 N 0 3 0 0 0 0 -0.5332 1.8352 3.1786 O 0 0 0 0 0 0 0.3863 3.6524 2.4456 O 0 5 0 0 0 0 -8.2763 -7.3817 -6.9378 H 0 0 0 0 0 0 -6.1133 -7.9673 -5.8672 H 0 0 0 0 0 0 -5.7317 -7.4753 -3.4732 H 0 0 0 0 0 0 -9.7285 -5.8048 -3.2114 H 0 0 0 0 0 0 -10.0769 -6.3075 -5.6076 H 0 0 0 0 0 0 -6.6665 -6.8759 -1.2870 H 0 0 0 0 0 0 -8.3733 -6.5218 -1.1551 H 0 0 0 0 0 0 -6.6718 -4.9130 0.5428 H 0 0 0 0 0 0 -8.3654 -4.6104 0.2180 H 0 0 0 0 0 0 -7.2319 -2.5745 1.0970 H 0 0 0 0 0 0 -7.8886 -2.2938 -0.4981 H 0 0 0 0 0 0 -5.0053 -3.0158 0.1625 H 0 0 0 0 0 0 -6.2671 -2.3597 -2.5562 H 0 0 0 0 0 0 -4.5761 -2.6809 -2.2876 H 0 0 0 0 0 0 -5.0370 -4.9739 -1.5247 H 0 0 0 0 0 0 -5.7344 -4.6984 -3.1060 H 0 0 0 0 0 0 -6.2811 -0.4187 -0.2681 H 0 0 0 0 0 0 -5.3038 1.2685 -0.2868 H 0 0 0 0 0 0 -2.4293 0.9875 1.8406 H 0 0 0 0 0 0 -0.7755 4.7457 0.5295 H 0 0 0 0 0 0 -2.4994 4.8861 -1.2471 H 0 0 0 0 0 0 -7.1571 -4.8139 -1.5194 N 0 3 0 0 0 0 -7.8402 -4.3296 -2.0857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 48 49 1 0 0 0 M CHG 3 24 1 26 -1 48 1 M END > ZINC03388841 > 40.2969 > 8.81923e-05 > 1 > ZINC03388841-3475 $$$$ ZINC03390579 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5871 10.1533 2.9785 C 0 0 0 0 0 0 1.9078 9.2052 1.8412 C 0 0 0 0 0 0 2.4680 9.6937 0.6460 C 0 0 0 0 0 0 2.7681 8.8072 -0.4060 C 0 0 0 0 0 0 2.5152 7.4206 -0.2901 C 0 0 0 0 0 0 1.9478 6.9390 0.9222 C 0 0 0 0 0 0 1.6518 7.8270 1.9746 C 0 0 0 0 0 0 1.6757 5.6151 1.1080 O 0 0 0 0 0 0 2.8718 6.5391 -1.4223 C 0 0 0 0 0 0 3.7898 6.7818 -2.4207 C 0 0 0 0 0 0 3.9021 5.4877 -3.5837 S 0 0 0 0 0 0 2.6743 4.6291 -2.6663 C 0 0 0 0 0 0 2.2496 5.2882 -1.5882 N 0 0 0 0 0 0 2.1152 3.3663 -2.9391 N 0 0 0 0 0 0 2.4077 2.5181 -3.9364 C 0 0 0 0 0 0 3.2432 2.7386 -4.8094 O 0 0 0 0 0 0 1.6260 1.2018 -3.9617 C 0 0 0 0 0 0 0.8611 1.0654 -2.7664 O 0 0 0 0 0 0 0.0889 -0.0199 -2.5936 C 0 0 0 0 0 0 -0.0097 -0.9203 -3.4270 O 0 0 0 0 0 0 -0.6376 -0.0128 -1.2910 C 0 0 0 0 0 0 -0.4785 1.0270 -0.3452 C 0 0 0 0 0 0 -1.1816 1.0013 0.8753 C 0 0 0 0 0 0 -2.0631 -0.0603 1.1882 C 0 0 0 0 0 0 -2.2172 -1.0978 0.2387 C 0 0 0 0 0 0 -1.5145 -1.0749 -0.9822 C 0 0 0 0 0 0 -2.7410 -0.0825 2.3659 N 0 0 0 0 0 0 -3.8729 -0.9730 2.6123 C 0 0 0 0 0 0 -2.3997 0.7823 3.4933 C 0 0 0 0 0 0 2.4407 10.2358 3.6516 H 0 0 0 0 0 0 1.3476 11.1484 2.6025 H 0 0 0 0 0 0 0.7310 9.7965 3.5521 H 0 0 0 0 0 0 2.6701 10.7492 0.5304 H 0 0 0 0 0 0 3.1906 9.2083 -1.3144 H 0 0 0 0 0 0 1.2242 7.4403 2.8885 H 0 0 0 0 0 0 1.8225 5.1587 0.2850 H 0 0 0 0 0 0 4.4195 7.6492 -2.5423 H 0 0 0 0 0 0 1.4064 3.0454 -2.2994 H 0 0 0 0 0 0 2.3299 0.3734 -4.0621 H 0 0 0 0 0 0 0.9757 1.1965 -4.8384 H 0 0 0 0 0 0 0.1818 1.8590 -0.5358 H 0 0 0 0 0 0 -1.0360 1.8210 1.5621 H 0 0 0 0 0 0 -2.8688 -1.9357 0.4330 H 0 0 0 0 0 0 -1.6536 -1.8852 -1.6841 H 0 0 0 0 0 0 -3.5242 -1.9887 2.8035 H 0 0 0 0 0 0 -4.4668 -0.6543 3.4697 H 0 0 0 0 0 0 -4.5433 -0.9947 1.7521 H 0 0 0 0 0 0 -1.3197 0.8157 3.6433 H 0 0 0 0 0 0 -2.7545 1.7983 3.3158 H 0 0 0 0 0 0 -2.8391 0.4312 4.4278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03390579 > -13.415 > 4.75157e-05 > 1 > ZINC03390579-3476 $$$$ ZINC03391239 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6334 4.3809 1.4338 C 0 0 0 0 0 0 -1.0564 2.9589 1.4161 C 0 0 0 0 0 0 -1.5332 2.1679 2.6463 C 0 0 0 0 0 0 -1.3995 2.2560 0.0832 C 0 0 0 0 0 0 -0.8286 0.9080 -0.0221 N 0 0 0 0 0 0 -1.5132 -0.2257 0.1518 C 0 0 0 0 0 0 -2.7058 -0.3819 0.4253 O 0 0 0 0 0 0 -0.4824 -1.3274 -0.0310 C 0 0 0 0 0 0 -0.6642 -2.5413 0.0973 O 0 0 0 0 0 0 0.6451 -0.6898 -0.3357 N 0 0 0 0 0 0 0.4620 0.6402 -0.3021 C 0 0 0 0 0 0 1.3446 1.4804 -0.4726 O 0 0 0 0 0 0 1.9325 -1.3585 -0.5284 C 0 0 0 0 0 0 2.0230 -1.8905 -1.9596 C 0 0 0 0 0 0 1.4761 -1.2722 -2.8711 O 0 0 0 0 0 0 2.6920 -3.0404 -2.1202 N 0 0 0 0 0 0 2.7940 -3.8372 -3.2897 C 0 0 0 0 0 0 2.7944 -3.3065 -4.6018 C 0 0 0 0 0 0 2.9108 -4.1660 -5.7114 C 0 0 0 0 0 0 3.0352 -5.5549 -5.5187 C 0 0 0 0 0 0 3.0476 -6.0862 -4.2149 C 0 0 0 0 0 0 2.9275 -5.2299 -3.1014 C 0 0 0 0 0 0 2.9502 -5.7433 -1.8298 O 0 0 0 0 0 0 1.8291 -6.4089 -1.4064 C 0 0 0 0 0 0 0.6072 -5.7278 -1.2133 C 0 0 0 0 0 0 -0.5277 -6.4256 -0.7577 C 0 0 0 0 0 0 -0.4466 -7.8065 -0.4927 C 0 0 0 0 0 0 0.7717 -8.4881 -0.6802 C 0 0 0 0 0 0 1.9080 -7.7890 -1.1331 C 0 0 0 0 0 0 2.9088 -3.5181 -7.3096 Cl 0 0 0 0 0 0 -2.7226 4.3702 1.3765 H 0 0 0 0 0 0 -1.3545 4.9096 2.3459 H 0 0 0 0 0 0 -1.2625 4.9675 0.5925 H 0 0 0 0 0 0 0.0289 3.0554 1.4840 H 0 0 0 0 0 0 -2.6070 1.9799 2.6048 H 0 0 0 0 0 0 -1.0297 1.2055 2.7318 H 0 0 0 0 0 0 -1.3295 2.7149 3.5675 H 0 0 0 0 0 0 -1.0305 2.8534 -0.7530 H 0 0 0 0 0 0 -2.4832 2.2121 -0.0442 H 0 0 0 0 0 0 2.7643 -0.6729 -0.3576 H 0 0 0 0 0 0 2.0418 -2.1725 0.1905 H 0 0 0 0 0 0 3.0151 -3.4929 -1.2781 H 0 0 0 0 0 0 2.7098 -2.2439 -4.7756 H 0 0 0 0 0 0 3.1247 -6.2104 -6.3726 H 0 0 0 0 0 0 3.1467 -7.1514 -4.0670 H 0 0 0 0 0 0 0.5291 -4.6690 -1.4107 H 0 0 0 0 0 0 -1.4589 -5.8970 -0.6099 H 0 0 0 0 0 0 -1.3184 -8.3410 -0.1429 H 0 0 0 0 0 0 0.8356 -9.5467 -0.4737 H 0 0 0 0 0 0 2.8431 -8.3115 -1.2709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03391239 > -21.7296 > 0.000120981 > 1 > ZINC03391239-3477 $$$$ ZINC03391589 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.4158 0.2527 -0.8116 C 0 0 0 0 0 0 -0.2765 1.5110 0.0341 C 0 0 0 0 0 0 -0.0389 1.4043 1.2337 O 0 0 0 0 0 0 -0.4087 2.6761 -0.6229 N 0 0 0 0 0 0 -0.3436 4.0020 -0.1140 C 0 0 0 0 0 0 -0.5808 4.3323 1.2409 C 0 0 0 0 0 0 -0.5236 5.6719 1.6706 C 0 0 0 0 0 0 -0.2395 6.7082 0.7506 C 0 0 0 0 0 0 -0.0031 6.3766 -0.5995 C 0 0 0 0 0 0 -0.0642 5.0375 -1.0296 C 0 0 0 0 0 0 -0.1425 8.0787 1.1115 N 0 0 0 0 0 0 -0.6046 8.7198 2.2009 C 0 0 0 0 0 0 -1.2488 8.1873 3.1009 O 0 0 0 0 0 0 -0.3188 10.2219 2.2787 C 0 0 0 0 0 0 0.6793 10.5775 1.3252 O 0 0 0 0 0 0 1.0399 11.8654 1.1890 C 0 0 0 0 0 0 0.5396 12.7749 1.8479 O 0 0 0 0 0 0 2.1088 12.0380 0.1612 C 0 0 0 0 0 0 3.0613 11.0016 -0.0105 C 0 0 0 0 0 0 4.0997 11.1183 -0.9536 C 0 0 0 0 0 0 4.2012 12.2760 -1.7431 C 0 0 0 0 0 0 3.2614 13.3106 -1.5885 C 0 0 0 0 0 0 2.2166 13.2039 -0.6476 C 0 0 0 0 0 0 0.8609 14.8053 -0.5808 I 0 0 0 0 0 0 -0.3276 -0.6356 -0.1850 H 0 0 0 0 0 0 -1.3886 0.2251 -1.3023 H 0 0 0 0 0 0 0.3661 0.2114 -1.5696 H 0 0 0 0 0 0 -0.5248 2.5967 -1.6197 H 0 0 0 0 0 0 -0.8150 3.5732 1.9726 H 0 0 0 0 0 0 -0.6968 5.8751 2.7168 H 0 0 0 0 0 0 0.2205 7.1477 -1.3221 H 0 0 0 0 0 0 0.1150 4.8142 -2.0710 H 0 0 0 0 0 0 0.3148 8.6874 0.4499 H 0 0 0 0 0 0 -1.2473 10.7637 2.0890 H 0 0 0 0 0 0 0.0135 10.4707 3.2883 H 0 0 0 0 0 0 3.0167 10.1084 0.5965 H 0 0 0 0 0 0 4.8225 10.3224 -1.0662 H 0 0 0 0 0 0 4.9977 12.3719 -2.4672 H 0 0 0 0 0 0 3.3369 14.1969 -2.2017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03391589 > -5.24233 > 0.000103285 > 1 > ZINC03391589-3478 $$$$ ZINC03393762 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 11.3945 -2.8476 2.3008 C 0 0 0 0 0 0 9.9899 -2.3079 2.0686 C 0 0 0 0 0 0 9.1033 -2.5795 2.8734 O 0 0 0 0 0 0 9.8313 -1.5426 0.9749 N 0 0 0 0 0 0 8.6614 -0.9002 0.4837 C 0 0 0 0 0 0 8.8381 0.1145 -0.4796 C 0 0 0 0 0 0 7.7301 0.7883 -1.0273 C 0 0 0 0 0 0 6.4165 0.4470 -0.6279 C 0 0 0 0 0 0 6.2392 -0.5685 0.3340 C 0 0 0 0 0 0 7.3472 -1.2424 0.8812 C 0 0 0 0 0 0 5.2470 1.0874 -1.1188 N 0 0 0 0 0 0 5.0746 1.8741 -2.1965 C 0 0 0 0 0 0 5.9662 2.1799 -2.9848 O 0 0 0 0 0 0 3.6558 2.4006 -2.4357 C 0 0 0 0 0 0 2.7439 1.8148 -1.5060 O 0 0 0 0 0 0 1.4505 2.1597 -1.5539 C 0 0 0 0 0 0 0.9786 2.9654 -2.3550 O 0 0 0 0 0 0 0.6726 1.4500 -0.5277 C 0 0 0 0 0 0 -0.6532 1.6538 -0.3889 C 0 0 0 0 0 0 -1.5451 0.9942 0.5903 C 0 0 0 0 0 0 -1.0969 -0.1095 1.3568 C 0 0 0 0 0 0 -1.9400 -0.7267 2.3009 C 0 0 0 0 0 0 -3.2459 -0.2459 2.4989 C 0 0 0 0 0 0 -3.7034 0.8535 1.7508 C 0 0 0 0 0 0 -2.8641 1.4744 0.8048 C 0 0 0 0 0 0 -3.4916 2.8294 -0.0678 Cl 0 0 0 0 0 0 12.1005 -2.0298 2.4446 H 0 0 0 0 0 0 11.4165 -3.4749 3.1926 H 0 0 0 0 0 0 11.7190 -3.4519 1.4539 H 0 0 0 0 0 0 10.6728 -1.3662 0.4507 H 0 0 0 0 0 0 9.8283 0.3966 -0.8059 H 0 0 0 0 0 0 7.9172 1.5695 -1.7483 H 0 0 0 0 0 0 5.2492 -0.8506 0.6604 H 0 0 0 0 0 0 7.1607 -2.0247 1.6013 H 0 0 0 0 0 0 4.3893 0.9032 -0.6208 H 0 0 0 0 0 0 3.3611 2.1653 -3.4602 H 0 0 0 0 0 0 3.6643 3.4873 -2.3328 H 0 0 0 0 0 0 1.2078 0.7643 0.1089 H 0 0 0 0 0 0 -1.1237 2.3569 -1.0625 H 0 0 0 0 0 0 -0.1045 -0.5114 1.2280 H 0 0 0 0 0 0 -1.5835 -1.5714 2.8734 H 0 0 0 0 0 0 -3.8953 -0.7170 3.2228 H 0 0 0 0 0 0 -4.7050 1.2283 1.9026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03393762 > -12.7262 > 0.000116744 > 1 > ZINC03393762-3479 $$$$ ZINC03394465 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 9.1922 11.7379 2.2471 C 0 0 0 0 0 0 8.0199 10.7877 2.0449 C 0 0 0 0 0 0 7.9133 9.8043 2.7723 O 0 0 0 0 0 0 7.1773 11.1028 1.0461 N 0 0 0 0 0 0 6.0030 10.4290 0.6110 C 0 0 0 0 0 0 5.5097 10.7516 -0.6701 C 0 0 0 0 0 0 4.3435 10.1398 -1.1677 C 0 0 0 0 0 0 3.6386 9.1980 -0.3814 C 0 0 0 0 0 0 4.1295 8.8785 0.9013 C 0 0 0 0 0 0 5.2954 9.4905 1.3985 C 0 0 0 0 0 0 2.4641 8.5230 -0.8109 N 0 0 0 0 0 0 1.6565 8.7614 -1.8606 C 0 0 0 0 0 0 1.8047 9.6818 -2.6605 O 0 0 0 0 0 0 0.4616 7.8184 -2.0252 C 0 0 0 0 0 0 0.6540 6.6438 -1.2407 O 0 0 0 0 0 0 -0.3077 5.7071 -1.2065 C 0 0 0 0 0 0 -1.3795 5.8142 -1.8019 O 0 0 0 0 0 0 0.0550 4.5352 -0.3619 C 0 0 0 0 0 0 1.3309 4.4053 0.2361 C 0 0 0 0 0 0 1.6305 3.2810 1.0277 C 0 0 0 0 0 0 0.6640 2.2781 1.2295 C 0 0 0 0 0 0 -0.6184 2.3878 0.6373 C 0 0 0 0 0 0 -0.9040 3.5186 -0.1533 C 0 0 0 0 0 0 -1.6294 1.4602 0.7744 O 0 0 0 0 0 0 -1.4564 0.3338 1.5171 C 0 0 0 0 0 0 -0.4590 -0.4426 1.0247 F 0 0 0 0 0 0 -1.1962 0.6258 2.8161 F 0 0 0 0 0 0 9.8276 11.7567 1.3618 H 0 0 0 0 0 0 8.8375 12.7480 2.4512 H 0 0 0 0 0 0 9.7998 11.4150 3.0932 H 0 0 0 0 0 0 7.4406 11.9079 0.5017 H 0 0 0 0 0 0 6.0252 11.4671 -1.2936 H 0 0 0 0 0 0 4.0165 10.4079 -2.1607 H 0 0 0 0 0 0 3.6143 8.1639 1.5261 H 0 0 0 0 0 0 5.6235 9.2270 2.3927 H 0 0 0 0 0 0 2.1613 7.7484 -0.2405 H 0 0 0 0 0 0 0.3550 7.5580 -3.0800 H 0 0 0 0 0 0 -0.4430 8.3464 -1.7181 H 0 0 0 0 0 0 2.0947 5.1556 0.0922 H 0 0 0 0 0 0 2.6063 3.1834 1.4816 H 0 0 0 0 0 0 0.9310 1.4306 1.8427 H 0 0 0 0 0 0 -1.8827 3.6012 -0.6051 H 0 0 0 0 0 0 -2.3759 -0.2489 1.4862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03394465 > -20.3161 > 0.000168566 > 1 > ZINC03394465-3480 $$$$ ZINC03394672 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.4246 4.8877 -2.5621 C 0 0 0 0 0 0 -3.0667 4.2307 -1.2152 C 0 0 1 0 0 0 -3.9055 3.6194 -0.8757 H 0 0 0 0 0 0 -1.8719 3.2699 -1.3477 C 0 0 0 0 0 0 -1.7788 2.5518 -2.3413 O 0 0 0 0 0 0 -0.9840 3.2860 -0.3369 N 0 0 0 0 0 0 0.2115 2.5405 -0.1517 C 0 0 0 0 0 0 0.5434 1.3809 -0.8918 C 0 0 0 0 0 0 1.7451 0.6909 -0.6375 C 0 0 0 0 0 0 2.6366 1.1408 0.3645 C 0 0 0 0 0 0 2.2959 2.2925 1.1077 C 0 0 0 0 0 0 1.0951 2.9830 0.8543 C 0 0 0 0 0 0 3.9175 0.4357 0.6594 C 0 0 0 0 0 0 4.7068 0.8007 1.5290 O 0 0 0 0 0 0 4.2569 -0.8003 -0.1664 C 0 0 0 0 0 0 -2.7433 5.2464 -0.2616 O 0 0 0 0 0 0 -3.6963 5.8142 0.5111 C 0 0 0 0 0 0 -4.8864 5.4992 0.4458 O 0 0 0 0 0 0 -3.1367 6.8452 1.4567 C 0 0 0 0 0 0 -1.8363 7.3604 1.2103 C 0 0 0 0 0 0 -1.2575 8.3265 2.0544 C 0 0 0 0 0 0 -1.9687 8.8011 3.1672 C 0 0 0 0 0 0 -3.2585 8.3089 3.4316 C 0 0 0 0 0 0 -3.8509 7.3407 2.5920 C 0 0 0 0 0 0 -5.0836 6.9180 2.9261 N 0 0 0 0 0 0 -1.2611 9.9839 4.2043 Cl 0 0 0 0 0 0 -3.6812 4.1367 -3.3105 H 0 0 0 0 0 0 -4.2836 5.5510 -2.4618 H 0 0 0 0 0 0 -2.5909 5.4722 -2.9521 H 0 0 0 0 0 0 -1.1884 3.9816 0.3640 H 0 0 0 0 0 0 -0.1101 0.9932 -1.6587 H 0 0 0 0 0 0 1.9614 -0.1876 -1.2268 H 0 0 0 0 0 0 2.9606 2.6529 1.8813 H 0 0 0 0 0 0 0.8654 3.8603 1.4416 H 0 0 0 0 0 0 4.3221 -0.5444 -1.2234 H 0 0 0 0 0 0 5.2172 -1.2083 0.1481 H 0 0 0 0 0 0 3.4962 -1.5683 -0.0303 H 0 0 0 0 0 0 -1.2596 7.0332 0.3577 H 0 0 0 0 0 0 -0.2679 8.7081 1.8474 H 0 0 0 0 0 0 -3.7875 8.6843 4.2953 H 0 0 0 0 0 0 -5.6073 6.3560 2.2615 H 0 0 0 0 0 0 -5.6421 7.4180 3.6032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03394672 > 2_S_16_4_1_3 > 27.2891 > 8.83105e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03394672-3481 $$$$ ZINC03394675 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.1164 -5.4417 -3.5345 C 0 0 0 0 0 0 2.1137 -4.8292 -2.1232 C 0 0 2 0 0 0 1.2287 -5.2062 -1.6061 H 0 0 0 0 0 0 2.0464 -3.2863 -2.1460 C 0 0 0 0 0 0 2.3086 -2.6756 -3.1811 O 0 0 0 0 0 0 1.6988 -2.6960 -0.9894 N 0 0 0 0 0 0 1.5620 -1.3164 -0.6845 C 0 0 0 0 0 0 1.3076 -0.3209 -1.6562 C 0 0 0 0 0 0 1.1634 1.0263 -1.2712 C 0 0 0 0 0 0 1.2637 1.4064 0.0858 C 0 0 0 0 0 0 1.5061 0.4054 1.0559 C 0 0 0 0 0 0 1.6490 -0.9426 0.6722 C 0 0 0 0 0 0 1.1060 2.8438 0.4526 C 0 0 0 0 0 0 0.8645 3.7309 -0.3642 O 0 0 0 0 0 0 1.2549 3.2233 1.9218 C 0 0 0 0 0 0 3.3025 -5.2678 -1.4621 O 0 0 0 0 0 0 3.4039 -5.2928 -0.1103 C 0 0 0 0 0 0 2.4722 -4.9466 0.6246 O 0 0 0 0 0 0 4.7486 -5.7729 0.3774 C 0 0 0 0 0 0 5.7499 -6.0865 -0.5805 C 0 0 0 0 0 0 7.0250 -6.5381 -0.1921 C 0 0 0 0 0 0 7.3308 -6.6870 1.1689 C 0 0 0 0 0 0 6.3593 -6.3829 2.1378 C 0 0 0 0 0 0 5.0764 -5.9289 1.7615 C 0 0 0 0 0 0 4.2137 -5.6629 2.7597 N 0 0 0 0 0 0 8.8924 -7.2406 1.6493 Cl 0 0 0 0 0 0 2.1108 -6.5304 -3.4896 H 0 0 0 0 0 0 1.2388 -5.1274 -4.1007 H 0 0 0 0 0 0 2.9991 -5.1352 -4.0973 H 0 0 0 0 0 0 1.6251 -3.3326 -0.2052 H 0 0 0 0 0 0 1.2131 -0.5670 -2.7036 H 0 0 0 0 0 0 0.9732 1.7723 -2.0309 H 0 0 0 0 0 0 1.5863 0.6504 2.1044 H 0 0 0 0 0 0 1.8350 -1.6879 1.4324 H 0 0 0 0 0 0 2.2409 2.9405 2.2888 H 0 0 0 0 0 0 1.1394 4.3002 2.0430 H 0 0 0 0 0 0 0.4928 2.7265 2.5213 H 0 0 0 0 0 0 5.5626 -5.9846 -1.6394 H 0 0 0 0 0 0 7.7706 -6.7695 -0.9391 H 0 0 0 0 0 0 6.6160 -6.5027 3.1800 H 0 0 0 0 0 0 3.2585 -5.3901 2.5544 H 0 0 0 0 0 0 4.4273 -5.8597 3.7272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03394675 > 2_R_16_4_1_3 > 24.8574 > 9.3438e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03394675-3482 $$$$ ZINC03394690 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.5285 2.5575 2.4750 C 0 0 0 0 0 0 -3.9126 2.5042 1.0642 C 0 0 1 0 0 0 -3.8097 3.5194 0.6753 H 0 0 0 0 0 0 -2.4906 1.9175 1.0893 C 0 0 0 0 0 0 -1.6966 2.2937 1.9487 O 0 0 0 0 0 0 -2.1940 1.0266 0.1260 N 0 0 0 0 0 0 -0.9853 0.3213 -0.1138 C 0 0 0 0 0 0 -0.7721 -0.1724 -1.4170 C 0 0 0 0 0 0 0.3941 -0.8976 -1.7212 C 0 0 0 0 0 0 1.3537 -1.1455 -0.7219 C 0 0 0 0 0 0 1.1513 -0.6714 0.5960 C 0 0 0 0 0 0 -0.0243 0.0565 0.8910 C 0 0 0 0 0 0 2.1350 -0.9324 1.6856 C 0 0 0 0 0 0 1.9459 -0.6302 2.8622 O 0 0 0 0 0 0 3.4476 -1.6114 1.3097 C 0 0 0 0 0 0 -4.7360 1.7023 0.2129 O 0 0 0 0 0 0 -5.7567 2.2419 -0.4897 C 0 0 0 0 0 0 -6.0415 3.4404 -0.4447 O 0 0 0 0 0 0 -6.4791 1.2246 -1.3343 C 0 0 0 0 0 0 -6.2940 -0.1538 -1.0467 C 0 0 0 0 0 0 -6.9416 -1.1534 -1.7965 C 0 0 0 0 0 0 -7.7919 -0.7958 -2.8541 C 0 0 0 0 0 0 -7.9939 0.5619 -3.1574 C 0 0 0 0 0 0 -7.3512 1.5742 -2.4121 C 0 0 0 0 0 0 -7.5923 2.8459 -2.7788 N 0 0 0 0 0 0 -8.5848 -2.0189 -3.7764 Cl 0 0 0 0 0 0 -3.9189 3.1625 3.1476 H 0 0 0 0 0 0 -5.5244 2.9998 2.4544 H 0 0 0 0 0 0 -4.6107 1.5610 2.9098 H 0 0 0 0 0 0 -2.9400 0.8807 -0.5363 H 0 0 0 0 0 0 -1.4962 0.0076 -2.1985 H 0 0 0 0 0 0 0.5524 -1.2660 -2.7246 H 0 0 0 0 0 0 2.2367 -1.7087 -0.9859 H 0 0 0 0 0 0 -0.1782 0.4021 1.9039 H 0 0 0 0 0 0 3.2620 -2.6228 0.9497 H 0 0 0 0 0 0 3.9612 -1.0431 0.5350 H 0 0 0 0 0 0 4.0998 -1.6709 2.1807 H 0 0 0 0 0 0 -5.6590 -0.4726 -0.2332 H 0 0 0 0 0 0 -6.7896 -2.1966 -1.5591 H 0 0 0 0 0 0 -8.6491 0.8160 -3.9776 H 0 0 0 0 0 0 -7.2920 3.5970 -2.1642 H 0 0 0 0 0 0 -8.3622 3.0740 -3.3917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03394690 > 2_S_16_4_1_3 > 24.4061 > 0.000109936 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03394690-3483 $$$$ ZINC03394694 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.1136 -1.9400 3.1394 C 0 0 0 0 0 0 -2.7594 -1.6919 1.7653 C 0 0 2 0 0 0 -3.8245 -1.5171 1.9320 H 0 0 0 0 0 0 -2.6038 -2.8968 0.8121 C 0 0 0 0 0 0 -1.7494 -3.7524 1.0369 O 0 0 0 0 0 0 -3.4343 -2.9238 -0.2441 N 0 0 0 0 0 0 -3.5251 -3.8847 -1.2834 C 0 0 0 0 0 0 -4.0180 -3.4478 -2.5295 C 0 0 0 0 0 0 -4.1532 -4.3542 -3.5968 C 0 0 0 0 0 0 -3.8072 -5.7077 -3.4235 C 0 0 0 0 0 0 -3.3253 -6.1680 -2.1749 C 0 0 0 0 0 0 -3.1934 -5.2489 -1.1089 C 0 0 0 0 0 0 -2.9690 -7.5975 -1.9473 C 0 0 0 0 0 0 -2.6561 -8.0564 -0.8504 O 0 0 0 0 0 0 -2.9956 -8.5357 -3.1491 C 0 0 0 0 0 0 -2.1458 -0.5294 1.2046 O 0 0 0 0 0 0 -2.7508 0.2060 0.2397 C 0 0 0 0 0 0 -3.8707 -0.0792 -0.1990 O 0 0 0 0 0 0 -1.9201 1.3766 -0.2252 C 0 0 0 0 0 0 -0.6116 1.5379 0.3044 C 0 0 0 0 0 0 0.2154 2.6066 -0.0886 C 0 0 0 0 0 0 -0.2479 3.5432 -1.0247 C 0 0 0 0 0 0 -1.5379 3.4071 -1.5654 C 0 0 0 0 0 0 -2.3774 2.3394 -1.1798 C 0 0 0 0 0 0 -3.5954 2.2927 -1.7506 N 0 0 0 0 0 0 0.7625 4.8549 -1.5089 Cl 0 0 0 0 0 0 -1.0359 -2.0830 3.0503 H 0 0 0 0 0 0 -2.2841 -1.0988 3.8106 H 0 0 0 0 0 0 -2.5265 -2.8321 3.6118 H 0 0 0 0 0 0 -3.9860 -2.0830 -0.3636 H 0 0 0 0 0 0 -4.2873 -2.4120 -2.6801 H 0 0 0 0 0 0 -4.5245 -4.0094 -4.5511 H 0 0 0 0 0 0 -3.9262 -6.3795 -4.2608 H 0 0 0 0 0 0 -2.8372 -5.6074 -0.1527 H 0 0 0 0 0 0 -4.0114 -8.6362 -3.5294 H 0 0 0 0 0 0 -2.3514 -8.1562 -3.9415 H 0 0 0 0 0 0 -2.6376 -9.5235 -2.8595 H 0 0 0 0 0 0 -0.2099 0.8401 1.0245 H 0 0 0 0 0 0 1.2074 2.7076 0.3274 H 0 0 0 0 0 0 -1.8747 4.1384 -2.2853 H 0 0 0 0 0 0 -3.9264 3.0032 -2.3877 H 0 0 0 0 0 0 -4.2577 1.5679 -1.4957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03394694 > 2_R_16_4_1_3 > 21.317 > 7.21138e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03394694-3484 $$$$ ZINC03395680 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0618 14.3589 -1.2805 C 0 0 0 0 0 0 1.6630 13.8254 -1.2173 C 0 0 0 0 0 0 1.2379 12.4790 -0.9927 C 0 0 0 0 0 0 1.6602 11.1406 -0.7507 C 0 0 0 0 0 0 0.5886 10.2770 -0.6352 C 0 0 0 0 0 0 -0.9627 11.1130 -0.7906 S 0 0 0 0 0 0 -0.1060 12.5958 -1.0376 C 0 0 0 0 0 0 -0.4587 13.9075 -1.2789 N 0 0 0 0 0 0 0.6572 14.6779 -1.3861 N 0 0 0 0 0 0 -1.7775 14.5030 -1.4007 C 0 0 0 0 0 0 -2.5905 13.8328 -2.4969 C 0 0 0 0 0 0 -2.1475 13.8863 -3.8361 C 0 0 0 0 0 0 -2.8904 13.2561 -4.8536 C 0 0 0 0 0 0 -4.0795 12.5729 -4.5377 C 0 0 0 0 0 0 -4.5272 12.5205 -3.2042 C 0 0 0 0 0 0 -3.7859 13.1496 -2.1844 C 0 0 0 0 0 0 -4.7914 11.9645 -5.5146 F 0 0 0 0 0 0 0.5832 8.8247 -0.3669 C 0 0 0 0 0 0 1.5794 8.3039 0.1296 O 0 0 0 0 0 0 -0.5100 8.1495 -0.7656 N 0 0 0 0 0 0 -0.8200 6.7687 -0.6343 C 0 0 0 0 0 0 -0.1609 5.8950 0.2624 C 0 0 0 0 0 0 -0.5409 4.5422 0.3468 C 0 0 0 0 0 0 -1.5920 4.0382 -0.4467 C 0 0 0 0 0 0 -2.2504 4.9119 -1.3439 C 0 0 0 0 0 0 -1.8701 6.2646 -1.4288 C 0 0 0 0 0 0 -1.9038 2.6571 -0.3155 N 0 0 0 0 0 0 -3.0161 1.9970 -0.6816 C 0 0 0 0 0 0 -4.0031 2.5130 -1.1983 O 0 0 0 0 0 0 -3.0217 0.5010 -0.3991 C 0 0 0 0 0 0 3.2640 14.8095 -2.2521 H 0 0 0 0 0 0 3.2236 15.1209 -0.5182 H 0 0 0 0 0 0 3.7935 13.5672 -1.1211 H 0 0 0 0 0 0 2.6977 10.8503 -0.6713 H 0 0 0 0 0 0 -2.2815 14.4220 -0.4373 H 0 0 0 0 0 0 -1.6772 15.5665 -1.6230 H 0 0 0 0 0 0 -1.2318 14.4063 -4.0818 H 0 0 0 0 0 0 -2.5509 13.2939 -5.8781 H 0 0 0 0 0 0 -5.4417 11.9963 -2.9692 H 0 0 0 0 0 0 -4.1389 13.1015 -1.1644 H 0 0 0 0 0 0 -1.1954 8.7045 -1.2518 H 0 0 0 0 0 0 0.6366 6.2405 0.9027 H 0 0 0 0 0 0 -0.0170 3.8995 1.0388 H 0 0 0 0 0 0 -3.0475 4.5661 -1.9847 H 0 0 0 0 0 0 -2.3935 6.9070 -2.1215 H 0 0 0 0 0 0 -1.2107 2.1006 0.1575 H 0 0 0 0 0 0 -3.9488 0.0517 -0.7570 H 0 0 0 0 0 0 -2.1905 0.0110 -0.9059 H 0 0 0 0 0 0 -2.9455 0.3127 0.6717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03395680 > 4.09882 > 9.40195e-05 > 1 > ZINC03395680-3485 $$$$ ZINC03396914 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.5175 3.2701 -5.4855 C 0 0 0 0 0 0 -7.1546 2.1881 -6.4891 C 0 0 0 0 0 0 -7.6359 2.2885 -7.8120 C 0 0 0 0 0 0 -7.3184 1.3011 -8.7630 C 0 0 0 0 0 0 -6.5135 0.2081 -8.3951 C 0 0 0 0 0 0 -6.0293 0.1027 -7.0780 C 0 0 0 0 0 0 -6.3504 1.0834 -6.1126 C 0 0 0 0 0 0 -5.8740 1.0112 -4.8528 N 0 0 0 0 0 0 -5.6988 0.0087 -3.9299 C 0 0 0 0 0 0 -5.3496 0.4551 -2.7404 N 0 0 0 0 0 0 -5.1774 -0.5345 -1.8648 C 0 0 0 0 0 0 -5.3540 -1.8351 -2.0689 N 0 0 0 0 0 0 -5.7106 -2.0872 -3.3076 C 0 0 0 0 0 0 -5.9034 -1.2469 -4.2997 N 0 0 0 0 0 0 -5.9111 -3.3985 -3.5958 N 0 0 0 0 0 0 -4.7387 -0.1342 -0.4647 C 0 0 0 0 0 0 -3.8063 0.9379 -0.4557 O 0 0 0 0 0 0 -2.5704 0.7386 -0.9401 C 0 0 0 0 0 0 -2.1774 -0.3562 -1.3471 O 0 0 0 0 0 0 -1.7412 1.9778 -0.9438 C 0 0 0 0 0 0 -1.8942 2.9783 0.0519 C 0 0 0 0 0 0 -1.0986 4.1403 0.0237 C 0 0 0 0 0 0 -0.1390 4.3216 -0.9880 C 0 0 0 0 0 0 0.0255 3.3335 -1.9747 C 0 0 0 0 0 0 -0.7668 2.1692 -1.9558 C 0 0 0 0 0 0 -0.5829 1.2561 -2.9398 F 0 0 0 0 0 0 -2.7817 2.8401 1.0675 F 0 0 0 0 0 0 -6.6240 3.8070 -5.1665 H 0 0 0 0 0 0 -8.2114 3.9941 -5.9128 H 0 0 0 0 0 0 -7.9928 2.8303 -4.6081 H 0 0 0 0 0 0 -8.2531 3.1247 -8.1057 H 0 0 0 0 0 0 -7.6906 1.3829 -9.7741 H 0 0 0 0 0 0 -6.2637 -0.5510 -9.1215 H 0 0 0 0 0 0 -5.4059 -0.7397 -6.8159 H 0 0 0 0 0 0 -5.7873 1.9068 -4.4070 H 0 0 0 0 0 0 -5.5128 -4.0614 -2.9530 H 0 0 0 0 0 0 -5.9409 -3.6354 -4.5732 H 0 0 0 0 0 0 -4.3175 -0.9964 0.0550 H 0 0 0 0 0 0 -5.6211 0.1710 0.0969 H 0 0 0 0 0 0 -1.2258 4.8910 0.7903 H 0 0 0 0 0 0 0.4705 5.2134 -1.0058 H 0 0 0 0 0 0 0.7596 3.4639 -2.7567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03396914 > -224.503 > 0.000137498 > 1 > ZINC03396914-3486 $$$$ ZINC03400031 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.3824 3.0731 -1.3842 C 0 0 0 0 0 0 -2.3407 3.3974 -0.2874 C 0 0 1 0 0 0 -2.0910 4.4543 -0.4014 H 0 0 0 0 0 0 -2.9449 3.2194 1.1167 C 0 0 0 0 0 0 -2.6191 2.2575 1.8114 O 0 0 0 0 0 0 -3.8222 4.1636 1.4892 N 0 0 0 0 0 0 -4.5666 4.3144 2.6902 C 0 0 0 0 0 0 -4.4268 3.4853 3.8304 C 0 0 0 0 0 0 -5.2087 3.7198 4.9759 C 0 0 0 0 0 0 -6.1307 4.7804 4.9926 C 0 0 0 0 0 0 -6.2724 5.6108 3.8652 C 0 0 0 0 0 0 -5.4900 5.3850 2.7051 C 0 0 0 0 0 0 -5.5699 6.1565 1.5621 O 0 0 0 0 0 0 -6.4862 7.2420 1.5461 C 0 0 0 0 0 0 -5.0377 2.7095 6.3633 Cl 0 0 0 0 0 0 -1.0820 2.6289 -0.4045 N 0 0 0 0 0 0 0.0744 3.1069 0.0707 C 0 0 0 0 0 0 0.2740 4.2323 0.5284 O 0 0 0 0 0 0 1.1511 2.0444 -0.0390 C 0 0 2 0 0 0 1.9161 2.3463 -0.7549 H 0 0 0 0 0 0 0.3329 0.9834 -0.5893 N 0 0 0 0 0 0 -0.9371 1.3435 -0.7757 C 0 0 0 0 0 0 -1.7989 0.5898 -1.2169 O 0 0 0 0 0 0 1.7577 1.6453 1.3197 C 0 0 0 0 0 0 2.5736 0.3885 1.3120 C 0 0 0 0 0 0 2.2187 -0.7807 1.8908 C 0 0 0 0 0 0 3.2018 -1.7234 1.6663 N 0 0 0 0 0 0 3.1414 -2.6691 2.0171 H 0 0 0 0 0 0 4.2475 -1.2074 0.9304 C 0 0 0 0 0 0 3.8728 0.1496 0.6889 C 0 0 0 0 0 0 4.7768 0.9408 -0.0589 C 0 0 0 0 0 0 5.9897 0.4078 -0.5423 C 0 0 0 0 0 0 6.3284 -0.9357 -0.2872 C 0 0 0 0 0 0 5.4535 -1.7508 0.4543 C 0 0 0 0 0 0 -3.8331 2.0894 -1.2448 H 0 0 0 0 0 0 -4.1984 3.7961 -1.3753 H 0 0 0 0 0 0 -2.9355 3.1014 -2.3781 H 0 0 0 0 0 0 -4.0124 4.8832 0.8080 H 0 0 0 0 0 0 -3.7275 2.6647 3.8581 H 0 0 0 0 0 0 -6.7287 4.9564 5.8748 H 0 0 0 0 0 0 -6.9895 6.4149 3.9187 H 0 0 0 0 0 0 -6.4281 7.7480 0.5824 H 0 0 0 0 0 0 -7.5136 6.8991 1.6757 H 0 0 0 0 0 0 -6.2490 7.9760 2.3174 H 0 0 0 0 0 0 0.6721 0.0504 -0.7640 H 0 0 0 0 0 0 2.3884 2.4549 1.6889 H 0 0 0 0 0 0 0.9620 1.5303 2.0587 H 0 0 0 0 0 0 1.2972 -0.9348 2.4358 H 0 0 0 0 0 0 4.5322 1.9732 -0.2593 H 0 0 0 0 0 0 6.6633 1.0337 -1.1098 H 0 0 0 0 0 0 7.2589 -1.3396 -0.6586 H 0 0 0 0 0 0 5.7085 -2.7808 0.6539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03400031 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > -28.5095 > 7.44991e-05 > 1 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > ZINC03400031-3487 $$$$ ZINC03400034 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.8420 -2.6115 -0.9517 C 0 0 0 0 0 0 0.2913 -1.9619 -0.1228 C 0 0 2 0 0 0 1.2284 -2.3657 -0.5117 H 0 0 0 0 0 0 0.1972 -2.3728 1.3569 C 0 0 0 0 0 0 -0.1725 -1.5581 2.2013 O 0 0 0 0 0 0 0.5358 -3.6434 1.6234 N 0 0 0 0 0 0 0.5610 -4.3576 2.8516 C 0 0 0 0 0 0 0.3026 -3.7823 4.1201 C 0 0 0 0 0 0 0.3568 -4.5749 5.2809 C 0 0 0 0 0 0 0.6697 -5.9418 5.1847 C 0 0 0 0 0 0 0.9312 -6.5197 3.9285 C 0 0 0 0 0 0 0.8801 -5.7314 2.7516 C 0 0 0 0 0 0 1.1259 -6.2247 1.4850 O 0 0 0 0 0 0 1.4520 -7.6008 1.3507 C 0 0 0 0 0 0 0.0421 -3.8734 6.8247 Cl 0 0 0 0 0 0 0.3572 -0.4889 -0.2432 N 0 0 0 0 0 0 1.5084 0.1750 -0.0838 C 0 0 0 0 0 0 2.6308 -0.3142 0.0448 O 0 0 0 0 0 0 1.2394 1.6670 -0.0864 C 0 0 2 0 0 0 1.4430 2.0816 0.9017 H 0 0 0 0 0 0 -0.1892 1.6187 -0.3174 N 0 0 0 0 0 0 -0.6709 0.3754 -0.3327 C 0 0 0 0 0 0 -1.8639 0.1108 -0.4417 O 0 0 0 0 0 0 1.9748 2.4485 -1.1908 C 0 0 0 0 0 0 1.5112 3.8591 -1.3938 C 0 0 0 0 0 0 0.8540 4.3215 -2.4815 C 0 0 0 0 0 0 0.5715 5.6623 -2.3142 N 0 0 0 0 0 0 0.0855 6.2111 -3.0095 H 0 0 0 0 0 0 1.0358 6.1363 -1.1053 C 0 0 0 0 0 0 1.6462 5.0001 -0.4920 C 0 0 0 0 0 0 2.2217 5.1936 0.7863 C 0 0 0 0 0 0 2.1892 6.4526 1.4210 C 0 0 0 0 0 0 1.5780 7.5529 0.7883 C 0 0 0 0 0 0 0.9970 7.3966 -0.4835 C 0 0 0 0 0 0 -0.7273 -3.6950 -0.9909 H 0 0 0 0 0 0 -1.8271 -2.4153 -0.5256 H 0 0 0 0 0 0 -0.8411 -2.2485 -1.9797 H 0 0 0 0 0 0 0.8004 -4.2059 0.8286 H 0 0 0 0 0 0 0.0631 -2.7370 4.2356 H 0 0 0 0 0 0 0.7101 -6.5461 6.0791 H 0 0 0 0 0 0 1.1691 -7.5714 3.8974 H 0 0 0 0 0 0 0.6408 -8.2395 1.7031 H 0 0 0 0 0 0 1.6172 -7.8306 0.2981 H 0 0 0 0 0 0 2.3681 -7.8484 1.8888 H 0 0 0 0 0 0 -0.7764 2.4370 -0.3579 H 0 0 0 0 0 0 3.0416 2.4758 -0.9650 H 0 0 0 0 0 0 1.8860 1.9176 -2.1400 H 0 0 0 0 0 0 0.5930 3.7163 -3.3387 H 0 0 0 0 0 0 2.6956 4.3603 1.2832 H 0 0 0 0 0 0 2.6361 6.5734 2.3974 H 0 0 0 0 0 0 1.5557 8.5154 1.2784 H 0 0 0 0 0 0 0.5277 8.2368 -0.9731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03400034 > 2_R_16_4_1_3 > 19_R_21_17_24_20 > -28.2566 > 7.6616e-05 > 1 > 2_R_16_4_1_3 > 19_R_21_17_24_20 > 2_R_16_4_1_3 > 19_R_21_17_24_20 > ZINC03400034-3488 $$$$ ZINC03400037 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5768 -2.1697 0.9102 C 0 0 0 0 0 0 3.2828 -0.9200 0.0470 C 0 0 1 0 0 0 3.9078 -0.1171 0.4435 H 0 0 0 0 0 0 3.7058 -1.1480 -1.4145 C 0 0 0 0 0 0 2.8526 -1.3085 -2.2860 O 0 0 0 0 0 0 5.0293 -1.1597 -1.6348 N 0 0 0 0 0 0 5.7674 -1.3474 -2.8344 C 0 0 0 0 0 0 5.1890 -1.4716 -4.1216 C 0 0 0 0 0 0 6.0080 -1.6505 -5.2511 C 0 0 0 0 0 0 7.4048 -1.7049 -5.1051 C 0 0 0 0 0 0 7.9870 -1.5787 -3.8300 C 0 0 0 0 0 0 7.1724 -1.3975 -2.6843 C 0 0 0 0 0 0 7.6684 -1.2641 -1.4020 O 0 0 0 0 0 0 9.0764 -1.3071 -1.2177 C 0 0 0 0 0 0 5.3028 -1.8015 -6.8178 Cl 0 0 0 0 0 0 1.8772 -0.4626 0.1089 N 0 0 0 0 0 0 1.5502 0.8213 -0.0816 C 0 0 0 0 0 0 2.3256 1.7702 -0.1993 O 0 0 0 0 0 0 0.0408 0.9615 -0.1278 C 0 0 1 0 0 0 -0.2754 1.2666 -1.1261 H 0 0 0 0 0 0 -0.3001 -0.4274 0.0994 N 0 0 0 0 0 0 0.7679 -1.2218 0.1720 C 0 0 0 0 0 0 0.7000 -2.4395 0.3054 O 0 0 0 0 0 0 -0.5406 1.8866 0.9587 C 0 0 0 0 0 0 -2.0300 1.8402 1.1232 C 0 0 0 0 0 0 -2.9046 2.7244 0.5928 C 0 0 0 0 0 0 -4.1913 2.3676 0.9433 N 0 0 0 0 0 0 -5.0038 2.8927 0.6515 H 0 0 0 0 0 0 -4.2130 1.2331 1.7265 C 0 0 0 0 0 0 -2.8377 0.8732 1.8639 C 0 0 0 0 0 0 -2.5506 -0.2760 2.6386 C 0 0 0 0 0 0 -3.5794 -1.0304 3.2394 C 0 0 0 0 0 0 -4.9263 -0.6492 3.0813 C 0 0 0 0 0 0 -5.2479 0.4903 2.3213 C 0 0 0 0 0 0 3.1401 -3.0747 0.4853 H 0 0 0 0 0 0 4.6495 -2.3469 0.9905 H 0 0 0 0 0 0 3.1913 -2.0530 1.9233 H 0 0 0 0 0 0 5.6135 -1.0356 -0.8215 H 0 0 0 0 0 0 4.1222 -1.4310 -4.2753 H 0 0 0 0 0 0 8.0294 -1.8424 -5.9756 H 0 0 0 0 0 0 9.0625 -1.6241 -3.7605 H 0 0 0 0 0 0 9.3046 -1.1866 -0.1587 H 0 0 0 0 0 0 9.4916 -2.2642 -1.5365 H 0 0 0 0 0 0 9.5743 -0.4989 -1.7552 H 0 0 0 0 0 0 -1.2469 -0.7740 0.1168 H 0 0 0 0 0 0 -0.0924 1.6661 1.9285 H 0 0 0 0 0 0 -0.2541 2.9141 0.7295 H 0 0 0 0 0 0 -2.6203 3.5719 -0.0155 H 0 0 0 0 0 0 -1.5230 -0.5808 2.7706 H 0 0 0 0 0 0 -3.3326 -1.9051 3.8240 H 0 0 0 0 0 0 -5.7111 -1.2300 3.5437 H 0 0 0 0 0 0 -6.2786 0.7878 2.1983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03400037 > 2_S_16_4_1_3 > 19_S_21_17_24_20 > -28.5142 > 9.8804e-05 > 1 > 2_S_16_4_1_3 > 19_S_21_17_24_20 > 2_S_16_4_1_3 > 19_S_21_17_24_20 > ZINC03400037-3489 $$$$ ZINC03400040 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.5958 4.9923 2.5620 C 0 0 0 0 0 0 4.7573 4.4244 1.1321 C 0 0 2 0 0 0 4.6660 5.2720 0.4499 H 0 0 0 0 0 0 3.6202 3.4424 0.7977 C 0 0 0 0 0 0 3.8434 2.2334 0.7467 O 0 0 0 0 0 0 2.4205 4.0035 0.5835 N 0 0 0 0 0 0 1.1666 3.4155 0.2651 C 0 0 0 0 0 0 0.9711 2.0383 -0.0033 C 0 0 0 0 0 0 -0.3121 1.5532 -0.3142 C 0 0 0 0 0 0 -1.4048 2.4358 -0.3614 C 0 0 0 0 0 0 -1.2178 3.8060 -0.1001 C 0 0 0 0 0 0 0.0704 4.3070 0.2140 C 0 0 0 0 0 0 0.3340 5.6366 0.4801 O 0 0 0 0 0 0 -0.7458 6.5585 0.4344 C 0 0 0 0 0 0 -0.5489 -0.1237 -0.6403 Cl 0 0 0 0 0 0 6.0695 3.7894 0.8820 N 0 0 0 0 0 0 6.5963 3.7343 -0.3473 C 0 0 0 0 0 0 6.1623 4.2847 -1.3595 O 0 0 0 0 0 0 7.8454 2.8729 -0.3328 C 0 0 1 0 0 0 8.7312 3.4689 -0.5545 H 0 0 0 0 0 0 7.8187 2.5079 1.0690 N 0 0 0 0 0 0 6.7842 3.0269 1.7292 C 0 0 0 0 0 0 6.5584 2.8118 2.9157 O 0 0 0 0 0 0 7.7337 1.6376 -1.2498 C 0 0 0 0 0 0 8.7194 0.5387 -0.9896 C 0 0 0 0 0 0 9.8744 0.3415 -1.6644 C 0 0 0 0 0 0 10.5294 -0.7576 -1.1453 N 0 0 0 0 0 0 11.4132 -1.0894 -1.5051 H 0 0 0 0 0 0 9.8236 -1.3328 -0.1094 C 0 0 0 0 0 0 8.6527 -0.5243 0.0104 C 0 0 0 0 0 0 7.7204 -0.8892 1.0109 C 0 0 0 0 0 0 7.9465 -1.9976 1.8525 C 0 0 0 0 0 0 9.1141 -2.7729 1.7100 C 0 0 0 0 0 0 10.0600 -2.4413 0.7224 C 0 0 0 0 0 0 3.7067 5.6188 2.6364 H 0 0 0 0 0 0 4.4874 4.2038 3.3082 H 0 0 0 0 0 0 5.4502 5.6079 2.8442 H 0 0 0 0 0 0 2.3781 5.0068 0.6816 H 0 0 0 0 0 0 1.7847 1.3305 0.0185 H 0 0 0 0 0 0 -2.3882 2.0583 -0.6008 H 0 0 0 0 0 0 -2.0814 4.4506 -0.1483 H 0 0 0 0 0 0 -1.1976 6.5954 -0.5579 H 0 0 0 0 0 0 -1.5111 6.3138 1.1723 H 0 0 0 0 0 0 -0.3760 7.5578 0.6640 H 0 0 0 0 0 0 8.4671 1.8591 1.4882 H 0 0 0 0 0 0 6.7356 1.2005 -1.1806 H 0 0 0 0 0 0 7.8400 1.9601 -2.2864 H 0 0 0 0 0 0 10.2172 0.9636 -2.4795 H 0 0 0 0 0 0 6.8178 -0.3069 1.1308 H 0 0 0 0 0 0 7.2179 -2.2529 2.6088 H 0 0 0 0 0 0 9.2815 -3.6220 2.3565 H 0 0 0 0 0 0 10.9551 -3.0339 0.6074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03400040 > 2_R_16_4_1_3 > 19_S_21_17_24_20 > -28.9842 > 9.34306e-05 > 1 > 2_R_16_4_1_3 > 19_S_21_17_24_20 > 2_R_16_4_1_3 > 19_S_21_17_24_20 > ZINC03400040-3490 $$$$ ZINC03400279 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.1232 1.1012 1.8044 C 0 0 0 0 0 0 0.4529 2.0723 0.8546 C 0 0 0 0 0 0 -0.1224 1.6071 -0.3456 C 0 0 0 0 0 0 -0.7562 2.5099 -1.2209 C 0 0 0 0 0 0 -0.8136 3.8803 -0.9005 C 0 0 0 0 0 0 -0.2343 4.3559 0.2963 C 0 0 0 0 0 0 0.3921 3.4448 1.1734 C 0 0 0 0 0 0 -0.2815 5.7755 0.6389 C 0 0 0 0 0 0 -0.6728 6.2000 1.8454 N 0 0 0 0 0 0 -0.6083 7.5728 1.8069 N 0 0 0 0 0 0 -0.1732 7.8731 0.5837 C 0 0 0 0 0 0 0.0613 6.7920 -0.1847 N 0 0 0 0 0 0 0.5633 6.7479 -1.5493 C 0 0 0 0 0 0 0.0867 9.5113 -0.0134 S 0 0 0 0 0 0 -0.5787 10.4529 1.4029 C 0 0 0 0 0 0 -0.6095 11.9678 1.2010 C 0 0 0 0 0 0 -0.7119 12.6957 2.1857 O 0 0 0 0 0 0 -0.5158 12.4039 -0.0675 N 0 0 0 0 0 0 -0.5495 13.6690 -0.5685 C 0 0 0 0 0 0 -0.2600 14.0297 -1.8728 C 0 0 0 0 0 0 -0.4334 15.4302 -2.1191 C 0 0 0 0 0 0 -0.8183 16.1325 -1.0106 C 0 0 0 0 0 0 -1.0005 15.0890 0.3640 S 0 0 0 0 0 0 0.1531 13.0580 -2.9343 C 0 0 0 0 0 0 -0.1590 11.8715 -2.9282 O 0 0 0 0 0 0 0.9619 13.5433 -3.8690 N 0 0 0 0 0 0 1.5487 0.2557 1.2631 H 0 0 0 0 0 0 1.9291 1.5879 2.3546 H 0 0 0 0 0 0 0.3986 0.7195 2.5240 H 0 0 0 0 0 0 -0.0865 0.5563 -0.5959 H 0 0 0 0 0 0 -1.2035 2.1491 -2.1358 H 0 0 0 0 0 0 -1.3120 4.5653 -1.5705 H 0 0 0 0 0 0 0.8228 3.8092 2.0958 H 0 0 0 0 0 0 -0.2642 6.8723 -2.2478 H 0 0 0 0 0 0 1.2876 7.5466 -1.7106 H 0 0 0 0 0 0 1.0616 5.7979 -1.7419 H 0 0 0 0 0 0 -1.5968 10.1225 1.6104 H 0 0 0 0 0 0 0.0162 10.2322 2.2901 H 0 0 0 0 0 0 -0.3875 11.6686 -0.7545 H 0 0 0 0 0 0 -0.2791 15.8714 -3.0926 H 0 0 0 0 0 0 -1.0185 17.1896 -0.9092 H 0 0 0 0 0 0 1.2720 14.4988 -3.8183 H 0 0 0 0 0 0 1.2893 12.9128 -4.5823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03400279 > -19.3256 > 6.75756e-05 > 1 > ZINC03400279-3491 $$$$ ZINC03400624 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1384 -3.4593 0.1083 C 0 0 0 0 0 0 3.3291 -2.7263 0.3579 O 0 0 0 0 0 0 3.3141 -1.3537 0.2089 C 0 0 0 0 0 0 2.1458 -0.6341 -0.1461 C 0 0 0 0 0 0 2.1801 0.7661 -0.3293 C 0 0 0 0 0 0 3.3986 1.4546 -0.1785 C 0 0 0 0 0 0 4.5682 0.7585 0.1980 C 0 0 0 0 0 0 4.5284 -0.6390 0.3969 C 0 0 0 0 0 0 5.7180 -1.2494 0.7373 O 0 0 0 0 0 0 5.6750 -2.1735 1.8161 C 0 0 0 0 0 0 5.8326 1.3805 0.3670 N 0 0 0 0 0 0 6.1363 2.6694 0.5905 C 0 0 0 0 0 0 5.3014 3.5597 0.7401 O 0 0 0 0 0 0 7.5741 2.9925 0.7339 C 0 0 0 0 0 0 8.1733 4.1304 1.2100 C 0 0 0 0 0 0 9.5989 4.0738 1.1789 C 0 0 0 0 0 0 10.0736 2.8923 0.6709 C 0 0 0 0 0 0 8.7732 1.8239 0.2143 S 0 0 0 0 0 0 0.9474 1.5190 -0.7318 C 0 0 0 0 0 0 1.0148 2.4472 -1.5333 O 0 0 0 0 0 0 -0.1695 1.1161 -0.1076 N 0 0 0 0 0 0 -1.5151 1.5426 -0.2714 C 0 0 0 0 0 0 -1.8895 2.7519 -0.9072 C 0 0 0 0 0 0 -3.2485 3.1062 -1.0155 C 0 0 0 0 0 0 -4.2442 2.2632 -0.4874 C 0 0 0 0 0 0 -3.8786 1.0646 0.1536 C 0 0 0 0 0 0 -2.5213 0.7063 0.2640 C 0 0 0 0 0 0 -2.0996 -0.7726 1.0569 Cl 0 0 0 0 0 0 2.3353 -4.5216 0.2522 H 0 0 0 0 0 0 1.3427 -3.1767 0.7989 H 0 0 0 0 0 0 1.7944 -3.3256 -0.9183 H 0 0 0 0 0 0 1.2118 -1.1484 -0.3109 H 0 0 0 0 0 0 3.4161 2.5203 -0.3593 H 0 0 0 0 0 0 4.8970 -1.9315 2.5423 H 0 0 0 0 0 0 5.5200 -3.1898 1.4537 H 0 0 0 0 0 0 6.6306 -2.1576 2.3399 H 0 0 0 0 0 0 6.6085 0.7359 0.3846 H 0 0 0 0 0 0 7.6294 4.9906 1.5739 H 0 0 0 0 0 0 10.2142 4.8933 1.5229 H 0 0 0 0 0 0 11.1007 2.5859 0.5306 H 0 0 0 0 0 0 -0.0450 0.3454 0.5299 H 0 0 0 0 0 0 -1.1540 3.4300 -1.3135 H 0 0 0 0 0 0 -3.5243 4.0303 -1.5037 H 0 0 0 0 0 0 -5.2861 2.5373 -0.5711 H 0 0 0 0 0 0 -4.6401 0.4171 0.5628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03400624 > 9.98133 > 9.18169e-05 > 1 > ZINC03400624-3492 $$$$ ZINC03401044 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.5232 0.6443 1.9730 C 0 0 0 0 0 0 3.1728 1.3039 1.6268 C 0 0 0 0 0 0 2.3122 0.5790 0.5556 C 0 0 1 0 0 0 2.9893 0.5428 -0.8200 C 0 0 0 0 0 0 3.2639 1.5368 -1.4949 O 0 0 0 0 0 0 3.2151 -0.7284 -1.1536 N 0 0 0 0 0 0 2.7398 -1.5664 -0.2274 C 0 0 0 0 0 0 2.7234 -2.7919 -0.2921 O 0 0 0 0 0 0 2.2763 -0.8531 0.7996 N 0 0 0 0 0 0 3.7732 -1.1559 -2.4366 C 0 0 0 0 0 0 5.2911 -1.3416 -2.3369 C 0 0 0 0 0 0 5.8787 -1.0633 -1.2911 O 0 0 0 0 0 0 5.8850 -1.8274 -3.4398 N 0 0 0 0 0 0 7.2595 -2.1036 -3.6751 C 0 0 0 0 0 0 8.3180 -1.5141 -2.9291 C 0 0 0 0 0 0 9.6659 -1.8119 -3.2262 C 0 0 0 0 0 0 9.9371 -2.6982 -4.2811 C 0 0 0 0 0 0 8.9111 -3.2687 -5.0211 C 0 0 0 0 0 0 7.5638 -2.9842 -4.7410 C 0 0 0 0 0 0 9.4434 -4.1764 -6.0960 C 0 0 0 0 0 0 10.9590 -4.2587 -5.7918 C 0 0 0 0 0 0 11.2879 -3.1494 -4.7637 C 0 0 0 0 0 0 0.9078 1.2036 0.4392 C 0 0 0 0 0 0 -0.2691 0.4393 0.6461 C 0 0 0 0 0 0 -1.5411 1.0369 0.5455 C 0 0 0 0 0 0 -1.6588 2.4041 0.2402 C 0 0 0 0 0 0 -0.5019 3.1755 0.0354 C 0 0 0 0 0 0 0.7705 2.5802 0.1364 C 0 0 0 0 0 0 -2.8820 2.9749 0.1440 F 0 0 0 0 0 0 4.3944 -0.3533 2.3933 H 0 0 0 0 0 0 5.1669 0.5558 1.0963 H 0 0 0 0 0 0 5.0627 1.2384 2.7108 H 0 0 0 0 0 0 3.3642 2.3289 1.3061 H 0 0 0 0 0 0 2.5916 1.3881 2.5457 H 0 0 0 0 0 0 1.8940 -1.2680 1.6321 H 0 0 0 0 0 0 3.3145 -2.0933 -2.7551 H 0 0 0 0 0 0 3.5547 -0.4205 -3.2126 H 0 0 0 0 0 0 5.2625 -2.0767 -4.1903 H 0 0 0 0 0 0 8.1193 -0.8209 -2.1257 H 0 0 0 0 0 0 10.4662 -1.3646 -2.6553 H 0 0 0 0 0 0 6.7842 -3.4419 -5.3316 H 0 0 0 0 0 0 8.9632 -5.1551 -6.0662 H 0 0 0 0 0 0 9.2595 -3.7257 -7.0718 H 0 0 0 0 0 0 11.5765 -4.2035 -6.6886 H 0 0 0 0 0 0 11.1605 -5.2240 -5.3258 H 0 0 0 0 0 0 11.8002 -2.3101 -5.2352 H 0 0 0 0 0 0 11.9026 -3.5170 -3.9413 H 0 0 0 0 0 0 -0.2231 -0.6129 0.8828 H 0 0 0 0 0 0 -2.4330 0.4484 0.7025 H 0 0 0 0 0 0 -0.5941 4.2252 -0.2017 H 0 0 0 0 0 0 1.6459 3.1912 -0.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03401044 > 3_R_9_4_23_2 > -17.4002 > 6.83875e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03401044-3493 $$$$ ZINC03401139 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1554 -4.5314 1.7616 C 0 0 0 0 0 0 2.9219 -3.5992 0.8084 C 0 0 0 0 0 0 2.2091 -3.3422 -0.4387 N 0 0 0 0 0 0 1.6180 -2.2029 -0.8669 C 0 0 0 0 0 0 1.1032 -2.3137 -2.0969 N 0 0 0 0 0 0 1.3657 -3.6003 -2.5036 N 0 0 0 0 0 0 2.0264 -4.1635 -1.4918 C 0 0 0 0 0 0 2.6451 -5.8126 -1.5100 S 0 0 0 0 0 0 1.5829 -6.5075 -2.8205 C 0 0 0 0 0 0 1.5688 -8.0345 -2.8595 C 0 0 0 0 0 0 1.3170 -8.6054 -3.9183 O 0 0 0 0 0 0 1.8001 -8.6539 -1.6892 N 0 0 0 0 0 0 1.8680 -9.9792 -1.3906 C 0 0 0 0 0 0 1.9164 -10.5173 -0.1166 C 0 0 0 0 0 0 2.0479 -11.9439 -0.1170 C 0 0 0 0 0 0 2.0630 -12.4873 -1.3721 C 0 0 0 0 0 0 1.9387 -11.2593 -2.5922 S 0 0 0 0 0 0 1.8743 -9.6966 1.1363 C 0 0 0 0 0 0 2.2229 -8.5212 1.1923 O 0 0 0 0 0 0 1.3489 -10.2990 2.1967 N 0 0 0 0 0 0 1.5724 -0.9468 -0.1245 C 0 0 0 0 0 0 2.3144 0.1482 -0.6149 C 0 0 0 0 0 0 2.3085 1.3773 0.0690 C 0 0 0 0 0 0 1.5540 1.5148 1.2474 C 0 0 0 0 0 0 0.8024 0.4292 1.7369 C 0 0 0 0 0 0 0.7981 -0.8147 1.0544 C 0 0 0 0 0 0 0.0720 -1.9090 1.4764 O 0 0 0 0 0 0 -0.7775 -1.7658 2.6050 C 0 0 0 0 0 0 2.7051 -4.6646 2.6934 H 0 0 0 0 0 0 1.1738 -4.1326 2.0132 H 0 0 0 0 0 0 2.0089 -5.5217 1.3298 H 0 0 0 0 0 0 3.8928 -4.0320 0.5642 H 0 0 0 0 0 0 3.1267 -2.6506 1.3048 H 0 0 0 0 0 0 0.5549 -6.1767 -2.6704 H 0 0 0 0 0 0 1.9057 -6.1209 -3.7878 H 0 0 0 0 0 0 1.9753 -8.0283 -0.9104 H 0 0 0 0 0 0 2.1322 -12.5196 0.7927 H 0 0 0 0 0 0 2.1495 -13.5239 -1.6648 H 0 0 0 0 0 0 0.9953 -11.2372 2.1180 H 0 0 0 0 0 0 1.2725 -9.7695 3.0496 H 0 0 0 0 0 0 2.8876 0.0395 -1.5248 H 0 0 0 0 0 0 2.8787 2.2124 -0.3125 H 0 0 0 0 0 0 1.5455 2.4580 1.7746 H 0 0 0 0 0 0 0.2324 0.5807 2.6404 H 0 0 0 0 0 0 -1.3043 -2.7041 2.7778 H 0 0 0 0 0 0 -0.2071 -1.5383 3.5064 H 0 0 0 0 0 0 -1.5287 -0.9912 2.4444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03401139 > -2.26227 > 0.000105973 > 1 > ZINC03401139-3494 $$$$ ZINC03402460 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5651 0.1027 -0.7707 C 0 0 0 0 0 0 -0.4236 1.3634 0.0712 C 0 0 0 0 0 0 -0.2166 1.2595 1.2767 O 0 0 0 0 0 0 -0.5196 2.5268 -0.5951 N 0 0 0 0 0 0 -0.4429 3.8543 -0.0922 C 0 0 0 0 0 0 -0.7037 4.1967 1.2554 C 0 0 0 0 0 0 -0.6323 5.5375 1.6788 C 0 0 0 0 0 0 -0.3108 6.5634 0.7595 C 0 0 0 0 0 0 -0.0506 6.2200 -0.5832 C 0 0 0 0 0 0 -0.1257 4.8795 -1.0072 C 0 0 0 0 0 0 -0.1972 7.9335 1.1181 N 0 0 0 0 0 0 -0.6997 8.5898 2.1797 C 0 0 0 0 0 0 -1.3970 8.0728 3.0488 O 0 0 0 0 0 0 -0.3802 10.0853 2.2747 C 0 0 0 0 0 0 0.3233 10.5213 1.1112 O 0 0 0 0 0 0 0.6887 11.8070 1.0170 C 0 0 0 0 0 0 0.4663 12.6679 1.8672 O 0 0 0 0 0 0 1.4304 12.1015 -0.2911 C 0 0 0 0 0 0 1.8669 13.5499 -0.4484 C 0 0 0 0 0 0 1.0103 14.4861 -1.0668 C 0 0 0 0 0 0 1.4190 15.8257 -1.2189 C 0 0 0 0 0 0 2.6846 16.2342 -0.7569 C 0 0 0 0 0 0 3.5426 15.3026 -0.1422 C 0 0 0 0 0 0 3.1363 13.9624 0.0112 C 0 0 0 0 0 0 3.1842 17.8741 -0.9458 Cl 0 0 0 0 0 0 0.2337 0.0433 -1.5097 H 0 0 0 0 0 0 -0.5074 -0.7832 -0.1374 H 0 0 0 0 0 0 -1.5263 0.0892 -1.2842 H 0 0 0 0 0 0 -0.6136 2.4433 -1.5939 H 0 0 0 0 0 0 -0.9668 3.4462 1.9862 H 0 0 0 0 0 0 -0.8240 5.7508 2.7198 H 0 0 0 0 0 0 0.2021 6.9827 -1.3049 H 0 0 0 0 0 0 0.0724 4.6468 -2.0430 H 0 0 0 0 0 0 0.2911 8.5327 0.4706 H 0 0 0 0 0 0 -1.3152 10.6377 2.3860 H 0 0 0 0 0 0 0.2170 10.2587 3.1718 H 0 0 0 0 0 0 2.3072 11.4567 -0.3474 H 0 0 0 0 0 0 0.7848 11.8310 -1.1264 H 0 0 0 0 0 0 0.0348 14.1852 -1.4205 H 0 0 0 0 0 0 0.7620 16.5432 -1.6878 H 0 0 0 0 0 0 4.5119 15.6195 0.2134 H 0 0 0 0 0 0 3.8011 13.2575 0.4890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03402460 > -6.63064 > 6.85312e-05 > 1 > ZINC03402460-3495 $$$$ ZINC03402640 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.4129 3.5775 1.8300 C 0 0 0 0 0 0 -4.8992 3.4140 1.8250 C 0 0 0 0 0 0 -4.2459 3.8531 2.7673 O 0 0 0 0 0 0 -4.3842 2.7695 0.7637 N 0 0 0 0 0 0 -3.0278 2.4633 0.4654 C 0 0 0 0 0 0 -2.7880 1.4772 -0.5138 C 0 0 0 0 0 0 -1.4734 1.1281 -0.8770 C 0 0 0 0 0 0 -0.3690 1.7737 -0.2727 C 0 0 0 0 0 0 -0.6085 2.7613 0.7047 C 0 0 0 0 0 0 -1.9230 3.1104 1.0674 C 0 0 0 0 0 0 0.9870 1.4694 -0.5694 N 0 0 0 0 0 0 1.5186 0.7962 -1.6060 C 0 0 0 0 0 0 0.8672 0.3124 -2.5285 O 0 0 0 0 0 0 3.0440 0.6503 -1.6172 C 0 0 0 0 0 0 3.6222 1.3413 -0.5098 O 0 0 0 0 0 0 4.9545 1.3206 -0.3564 C 0 0 0 0 0 0 5.7423 0.7434 -1.1053 O 0 0 0 0 0 0 5.4107 2.1060 0.8753 C 0 0 0 0 0 0 6.8268 2.0597 0.9905 O 0 0 0 0 0 0 7.4081 2.7180 2.0494 C 0 0 0 0 0 0 6.6864 3.4382 3.0346 C 0 0 0 0 0 0 7.3688 4.0826 4.0856 C 0 0 0 0 0 0 8.7721 4.0159 4.1647 C 0 0 0 0 0 0 9.4950 3.3032 3.1911 C 0 0 0 0 0 0 8.8133 2.6591 2.1405 C 0 0 0 0 0 0 9.6027 4.8061 5.4526 Cl 0 0 0 0 0 0 -6.9036 2.6045 1.8480 H 0 0 0 0 0 0 -6.7308 4.1335 2.7127 H 0 0 0 0 0 0 -6.7433 4.1255 0.9477 H 0 0 0 0 0 0 -5.0613 2.4164 0.1073 H 0 0 0 0 0 0 -3.6104 0.9677 -0.9940 H 0 0 0 0 0 0 -1.3410 0.3548 -1.6184 H 0 0 0 0 0 0 0.2131 3.2715 1.1851 H 0 0 0 0 0 0 -2.0573 3.8848 1.8075 H 0 0 0 0 0 0 1.6790 1.8410 0.0631 H 0 0 0 0 0 0 3.2937 -0.4118 -1.5793 H 0 0 0 0 0 0 3.4273 1.0482 -2.5589 H 0 0 0 0 0 0 5.0749 3.1389 0.7795 H 0 0 0 0 0 0 4.9470 1.6722 1.7617 H 0 0 0 0 0 0 5.6104 3.5130 3.0095 H 0 0 0 0 0 0 6.8164 4.6304 4.8348 H 0 0 0 0 0 0 10.5721 3.2509 3.2502 H 0 0 0 0 0 0 9.3723 2.1127 1.3946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03402640 > -9.17112 > 9.83809e-05 > 1 > ZINC03402640-3496 $$$$ ZINC03402641 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 14.8618 -6.9967 9.4049 C 0 0 0 0 0 0 13.4427 -6.4697 9.3380 C 0 0 0 0 0 0 12.6405 -6.4508 10.4948 C 0 0 0 0 0 0 11.3249 -5.9584 10.4292 C 0 0 0 0 0 0 10.8040 -5.4812 9.2089 C 0 0 0 0 0 0 11.5988 -5.4923 8.0404 C 0 0 0 0 0 0 12.9244 -5.9910 8.1175 C 0 0 0 0 0 0 11.0253 -5.0096 6.8833 O 0 0 0 0 0 0 11.8082 -5.0101 5.6922 C 0 0 0 0 0 0 10.9609 -4.4434 4.5975 C 0 0 0 0 0 0 9.7026 -4.0341 4.8053 N 0 0 0 0 0 0 9.1947 -4.0534 5.6738 H 0 0 0 0 0 0 9.3105 -3.6067 3.6031 C 0 0 0 0 0 0 10.2634 -3.7361 2.6760 N 0 0 0 0 0 0 11.3517 -4.2873 3.3308 N 0 0 0 0 0 0 7.6964 -2.9607 3.3488 S 0 0 0 0 0 0 7.8605 -2.4830 1.5918 C 0 0 0 0 0 0 6.6139 -1.8422 0.9807 C 0 0 0 0 0 0 6.6934 -1.3325 -0.1337 O 0 0 0 0 0 0 5.4947 -1.8773 1.7255 N 0 0 0 0 0 0 4.1927 -1.3764 1.4496 C 0 0 0 0 0 0 3.7438 -1.0216 0.1442 C 0 0 0 0 0 0 2.4304 -0.5436 -0.0667 C 0 0 0 0 0 0 1.5838 -0.4363 1.0462 C 0 0 0 0 0 0 2.0065 -0.7858 2.3105 C 0 0 0 0 0 0 3.3049 -1.2634 2.5482 C 0 0 0 0 0 0 0.9976 -0.5917 3.1976 O 0 0 0 0 0 0 -0.0838 -0.1010 2.4466 C 0 0 0 0 0 0 0.2963 -0.0115 1.0976 O 0 0 0 0 0 0 9.3834 -4.9533 9.1545 C 0 0 0 0 0 0 15.1148 -7.5450 8.4969 H 0 0 0 0 0 0 15.5650 -6.1710 9.5159 H 0 0 0 0 0 0 14.9908 -7.6726 10.2508 H 0 0 0 0 0 0 13.0286 -6.8123 11.4365 H 0 0 0 0 0 0 10.7184 -5.9493 11.3232 H 0 0 0 0 0 0 13.5683 -6.0173 7.2520 H 0 0 0 0 0 0 12.1087 -6.0224 5.4177 H 0 0 0 0 0 0 12.6993 -4.3909 5.8051 H 0 0 0 0 0 0 8.1130 -3.3640 1.0008 H 0 0 0 0 0 0 8.6902 -1.7825 1.4884 H 0 0 0 0 0 0 5.6359 -2.2827 2.6395 H 0 0 0 0 0 0 4.3882 -1.1139 -0.7169 H 0 0 0 0 0 0 2.0871 -0.2716 -1.0535 H 0 0 0 0 0 0 3.6044 -1.5284 3.5509 H 0 0 0 0 0 0 -0.3658 0.8869 2.8129 H 0 0 0 0 0 0 -0.9340 -0.7775 2.5427 H 0 0 0 0 0 0 8.7931 -5.5350 8.4463 H 0 0 0 0 0 0 8.8968 -5.0091 10.1284 H 0 0 0 0 0 0 9.3816 -3.9116 8.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03402641 > -9.45061 > 0.000166371 > 1 > ZINC03402641-3497 $$$$ ZINC03402738 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.3960 -5.2150 -1.4850 C 0 0 0 0 0 0 5.1579 -3.9395 -0.6587 C 0 0 1 0 0 0 5.9705 -3.2455 -0.8840 H 0 0 0 0 0 0 3.8208 -3.2449 -1.0037 C 0 0 0 0 0 0 2.9844 -3.8279 -1.6923 O 0 0 0 0 0 0 3.6629 -2.0017 -0.5167 N 0 0 0 0 0 0 2.5675 -1.1055 -0.6415 C 0 0 0 0 0 0 1.5806 -1.2050 -1.6516 C 0 0 0 0 0 0 0.5312 -0.2683 -1.7134 C 0 0 0 0 0 0 0.4542 0.7785 -0.7770 C 0 0 0 0 0 0 1.4581 0.9049 0.2173 C 0 0 0 0 0 0 2.4993 -0.0406 0.2822 C 0 0 0 0 0 0 1.4341 1.9332 1.1324 O 0 0 0 0 0 0 0.5718 3.0108 0.7835 C 0 0 0 0 0 0 -0.7822 2.4550 0.3156 C 0 0 0 0 0 0 -0.5928 1.6680 -0.8548 O 0 0 0 0 0 0 5.1983 -4.3153 0.7200 O 0 0 0 0 0 0 5.4740 -3.4238 1.6895 C 0 0 0 0 0 0 5.6878 -2.2245 1.5138 O 0 0 0 0 0 0 5.4986 -4.0429 3.0812 C 0 0 0 0 0 0 6.5191 -5.1975 3.1738 C 0 0 0 0 0 0 5.9043 -6.5908 2.9864 C 0 0 0 0 0 0 4.6812 -6.7258 2.9844 O 0 0 0 0 0 0 6.8432 -7.7371 2.8048 C 0 0 0 0 0 0 8.2438 -7.5992 2.9686 C 0 0 0 0 0 0 9.0958 -8.7085 2.7932 C 0 0 0 0 0 0 8.5613 -9.9659 2.4572 C 0 0 0 0 0 0 7.1717 -10.1157 2.2986 C 0 0 0 0 0 0 6.3182 -9.0083 2.4738 C 0 0 0 0 0 0 9.6078 -11.3196 2.2432 Cl 0 0 0 0 0 0 5.3661 -5.0024 -2.5542 H 0 0 0 0 0 0 6.3677 -5.6533 -1.2595 H 0 0 0 0 0 0 4.6342 -5.9674 -1.2761 H 0 0 0 0 0 0 4.4054 -1.7098 0.1093 H 0 0 0 0 0 0 1.6065 -1.9897 -2.3926 H 0 0 0 0 0 0 -0.2239 -0.3574 -2.4802 H 0 0 0 0 0 0 3.2490 0.0648 1.0527 H 0 0 0 0 0 0 0.4389 3.6527 1.6544 H 0 0 0 0 0 0 1.0332 3.6166 0.0023 H 0 0 0 0 0 0 -1.2455 1.8515 1.0975 H 0 0 0 0 0 0 -1.4692 3.2696 0.0860 H 0 0 0 0 0 0 5.7746 -3.2612 3.7885 H 0 0 0 0 0 0 4.4902 -4.3554 3.3534 H 0 0 0 0 0 0 7.3136 -5.0559 2.4408 H 0 0 0 0 0 0 6.9894 -5.1780 4.1563 H 0 0 0 0 0 0 8.6891 -6.6523 3.2343 H 0 0 0 0 0 0 10.1632 -8.5983 2.9186 H 0 0 0 0 0 0 6.7604 -11.0815 2.0432 H 0 0 0 0 0 0 5.2517 -9.1399 2.3495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03402738 > 2_S_17_4_1_3 > -7.32856 > 9.70287e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03402738-3498 $$$$ ZINC03405330 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.6694 8.8454 7.8210 C 0 0 0 0 0 0 -4.9995 7.6676 8.5049 C 0 0 0 0 0 0 -4.2335 6.7572 7.7465 C 0 0 0 0 0 0 -3.6004 5.6548 8.3552 C 0 0 0 0 0 0 -3.7435 5.4692 9.7524 C 0 0 0 0 0 0 -4.5069 6.3750 10.5137 C 0 0 0 0 0 0 -5.1350 7.4724 9.8968 C 0 0 0 0 0 0 -6.0637 8.5632 10.8618 Cl 0 0 0 0 0 0 -2.8750 4.8222 7.5326 O 0 0 0 0 0 0 -2.2209 3.6966 8.1204 C 0 0 0 0 0 0 -1.4760 2.9084 7.0401 C 0 0 0 0 0 0 -0.8919 1.8713 7.3466 O 0 0 0 0 0 0 -1.5286 3.4223 5.7993 N 0 0 0 0 0 0 -0.9660 2.9468 4.5847 C 0 0 0 0 0 0 0.0587 1.9689 4.5223 C 0 0 0 0 0 0 0.5708 1.5550 3.2765 C 0 0 0 0 0 0 0.0666 2.1194 2.0905 C 0 0 0 0 0 0 -0.9384 3.1031 2.1400 C 0 0 0 0 0 0 -1.4516 3.5149 3.3858 C 0 0 0 0 0 0 0.7225 1.5800 0.5108 S 0 0 0 0 0 0 2.1518 1.2753 0.6723 O 0 0 0 0 0 0 0.2758 2.5025 -0.5434 O 0 0 0 0 0 0 -0.0480 0.0752 0.2486 N 0 0 0 0 0 0 -1.4206 -0.1381 0.1986 C 0 0 0 0 0 0 -2.2489 0.7059 0.5271 O 0 0 0 0 0 0 -1.8470 -1.5155 -0.2895 C 0 0 0 0 0 0 -6.7496 8.8014 7.9632 H 0 0 0 0 0 0 -5.3065 9.7838 8.2415 H 0 0 0 0 0 0 -5.4696 8.8554 6.7495 H 0 0 0 0 0 0 -4.1264 6.9015 6.6815 H 0 0 0 0 0 0 -3.2800 4.6422 10.2681 H 0 0 0 0 0 0 -4.6128 6.2289 11.5785 H 0 0 0 0 0 0 -2.9459 3.0335 8.5948 H 0 0 0 0 0 0 -1.4993 4.0186 8.8727 H 0 0 0 0 0 0 -2.1022 4.2523 5.7444 H 0 0 0 0 0 0 0.4739 1.5257 5.4149 H 0 0 0 0 0 0 1.3524 0.8114 3.2241 H 0 0 0 0 0 0 -1.3191 3.5230 1.2200 H 0 0 0 0 0 0 -2.2295 4.2644 3.4069 H 0 0 0 0 0 0 0.6207 -0.6327 -0.0368 H 0 0 0 0 0 0 -1.4520 -2.2934 0.3633 H 0 0 0 0 0 0 -2.9346 -1.5933 -0.2934 H 0 0 0 0 0 0 -1.4903 -1.6882 -1.3047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03405330 > -31.4637 > 0.000134526 > 1 > ZINC03405330-3499 $$$$ ZINC03405350 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 9.2417 5.0772 3.1162 C 0 0 0 0 0 0 8.0302 4.6814 2.2832 C 0 0 0 0 0 0 7.0936 5.4678 2.1781 O 0 0 0 0 0 0 8.0926 3.4718 1.7000 N 0 0 0 0 0 0 7.1367 2.8162 0.8756 C 0 0 0 0 0 0 5.7711 3.1803 0.8084 C 0 0 0 0 0 0 4.8838 2.4662 -0.0202 C 0 0 0 0 0 0 5.3336 1.3725 -0.7931 C 0 0 0 0 0 0 6.6955 1.0074 -0.7159 C 0 0 0 0 0 0 7.5858 1.7183 0.1126 C 0 0 0 0 0 0 4.4088 0.6300 -1.6641 C 0 0 0 0 0 0 4.7144 -0.2881 -2.6440 C 0 0 0 0 0 0 3.3035 -0.9362 -3.4367 S 0 0 0 0 0 0 2.3166 0.0789 -2.3945 C 0 0 0 0 0 0 3.0240 0.8209 -1.5437 N 0 0 0 0 0 0 0.9128 0.1829 -2.3706 N 0 0 0 0 0 0 0.0132 -0.4659 -3.1227 C 0 0 0 0 0 0 0.2926 -1.2932 -3.9882 O 0 0 0 0 0 0 -1.4542 -0.1256 -2.8532 C 0 0 0 0 0 0 -1.5386 0.8508 -1.8157 O 0 0 0 0 0 0 -2.7873 1.2884 -1.4336 C 0 0 0 0 0 0 -4.0066 0.8238 -2.0054 C 0 0 0 0 0 0 -5.2516 1.3209 -1.5605 C 0 0 0 0 0 0 -5.2596 2.2849 -0.5396 C 0 0 0 0 0 0 -4.0770 2.7430 0.0231 C 0 0 0 0 0 0 -2.8300 2.2595 -0.4077 C 0 0 0 0 0 0 -4.3329 3.7697 1.0919 C 0 0 0 0 0 0 -5.8706 3.7423 1.2677 C 0 0 0 0 0 0 -6.4608 2.9451 0.0793 C 0 0 0 0 0 0 10.1346 5.1296 2.4936 H 0 0 0 0 0 0 9.0860 6.0573 3.5684 H 0 0 0 0 0 0 9.4088 4.3576 3.9176 H 0 0 0 0 0 0 8.9584 2.9767 1.8360 H 0 0 0 0 0 0 5.3747 4.0004 1.3878 H 0 0 0 0 0 0 3.8473 2.7680 -0.0574 H 0 0 0 0 0 0 7.0690 0.1721 -1.2876 H 0 0 0 0 0 0 8.6207 1.4116 0.1500 H 0 0 0 0 0 0 5.6896 -0.6232 -2.9575 H 0 0 0 0 0 0 0.5219 0.8294 -1.7019 H 0 0 0 0 0 0 -1.8974 0.2523 -3.7758 H 0 0 0 0 0 0 -1.9750 -1.0401 -2.5656 H 0 0 0 0 0 0 -4.0164 0.0836 -2.7903 H 0 0 0 0 0 0 -6.1747 0.9674 -1.9959 H 0 0 0 0 0 0 -1.9169 2.6249 0.0384 H 0 0 0 0 0 0 -3.8069 3.5243 2.0152 H 0 0 0 0 0 0 -3.9908 4.7448 0.7434 H 0 0 0 0 0 0 -6.0982 3.2012 2.1869 H 0 0 0 0 0 0 -6.3043 4.7375 1.3690 H 0 0 0 0 0 0 -6.9235 3.6085 -0.6522 H 0 0 0 0 0 0 -7.1990 2.2098 0.4011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03405350 > -9.30101 > 5.20654e-05 > 1 > ZINC03405350-3500 $$$$ ZINC03405360 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.4409 4.2804 0.2743 C 0 0 0 0 0 0 -1.4672 3.4094 1.4932 S 0 0 0 0 0 0 -1.0747 1.7424 1.0785 C 0 0 0 0 0 0 -0.2120 1.3901 0.1171 N 0 0 0 0 0 0 -0.1283 0.0051 0.0428 C 0 0 0 0 0 0 0.6742 -0.7429 -0.8414 C 0 0 0 0 0 0 0.6728 -2.1511 -0.8215 C 0 0 0 0 0 0 -0.1464 -2.8524 0.0958 C 0 0 0 0 0 0 -0.9471 -2.1222 0.9986 C 0 0 0 0 0 0 -0.9382 -0.7158 0.9660 C 0 0 0 0 0 0 -1.8418 0.4183 1.9637 S 0 0 0 0 0 0 -0.1780 -4.2708 0.1819 N 0 0 0 0 0 0 0.1125 -5.1827 -0.7670 C 0 0 0 0 0 0 0.4992 -4.8996 -1.8991 O 0 0 0 0 0 0 -0.0054 -6.6637 -0.3712 C 0 0 0 0 0 0 -1.4074 -7.1568 -0.0334 C 0 0 0 0 0 0 -1.6144 -8.5946 0.2933 C 0 0 0 0 0 0 -0.5496 -9.5279 0.2951 C 0 0 0 0 0 0 -0.7845 -10.8801 0.6131 C 0 0 0 0 0 0 -2.0833 -11.3164 0.9330 C 0 0 0 0 0 0 -3.1506 -10.3990 0.9348 C 0 0 0 0 0 0 -2.9211 -9.0425 0.6167 C 0 0 0 0 0 0 -4.0527 -8.0552 0.6136 C 0 0 0 0 0 0 -5.2083 -8.3715 0.8826 O 0 0 0 0 0 0 -3.6937 -6.7975 0.2988 N 0 0 0 0 0 0 -4.4210 -6.0988 0.2674 H 0 0 0 0 0 0 -2.4257 -6.3506 -0.0084 N 0 0 0 0 0 0 0.6126 4.0380 0.4162 H 0 0 0 0 0 0 -0.7295 4.0017 -0.7395 H 0 0 0 0 0 0 -0.5632 5.3577 0.3826 H 0 0 0 0 0 0 1.2989 -0.2185 -1.5474 H 0 0 0 0 0 0 1.3156 -2.6732 -1.5156 H 0 0 0 0 0 0 -1.5835 -2.6201 1.7143 H 0 0 0 0 0 0 -0.5704 -4.6586 1.0253 H 0 0 0 0 0 0 0.3850 -7.2490 -1.2046 H 0 0 0 0 0 0 0.6625 -6.8418 0.4715 H 0 0 0 0 0 0 0.4590 -9.2284 0.0532 H 0 0 0 0 0 0 0.0340 -11.5858 0.6102 H 0 0 0 0 0 0 -2.2630 -12.3543 1.1757 H 0 0 0 0 0 0 -4.1492 -10.7351 1.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 M END > ZINC03405360 > 10.2447 > 6.7227e-05 > 1 > ZINC03405360-3501 $$$$ ZINC03405360 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.1057 3.4826 -1.0114 C 0 0 0 0 0 0 -2.3364 2.7280 0.0903 S 0 0 0 0 0 0 -1.6464 1.1143 0.2494 C 0 0 0 0 0 0 -0.5165 0.7179 -0.3499 N 0 0 0 0 0 0 -0.2488 -0.6058 -0.0226 C 0 0 0 0 0 0 0.8506 -1.3730 -0.4566 C 0 0 0 0 0 0 1.0145 -2.7134 -0.0564 C 0 0 0 0 0 0 0.0648 -3.3249 0.7969 C 0 0 0 0 0 0 -1.0365 -2.5707 1.2527 C 0 0 0 0 0 0 -1.1890 -1.2335 0.8433 C 0 0 0 0 0 0 -2.4626 -0.0899 1.2537 S 0 0 0 0 0 0 0.1734 -4.6658 1.2531 N 0 0 0 0 0 0 0.8746 -5.6918 0.7342 C 0 0 0 0 0 0 1.5891 -5.6208 -0.2643 O 0 0 0 0 0 0 0.7434 -7.0290 1.4612 C 0 0 0 0 0 0 -0.7169 -7.4472 1.5392 C 0 0 0 0 0 0 -1.3949 -8.0915 0.4737 C 0 0 0 0 0 0 -0.7811 -8.4095 -0.7622 C 0 0 0 0 0 0 -1.5234 -9.0478 -1.7753 C 0 0 0 0 0 0 -2.8783 -9.3689 -1.5660 C 0 0 0 0 0 0 -3.5020 -9.0507 -0.3428 C 0 0 0 0 0 0 -2.7610 -8.4097 0.6810 C 0 0 0 0 0 0 -3.3328 -8.0500 1.9260 C 0 0 0 0 0 0 -4.6335 -8.3473 2.1999 O 0 0 0 0 0 0 -2.6240 -7.4159 2.8858 N 0 0 0 0 0 0 -4.9672 -8.9903 1.6007 H 0 0 0 0 0 0 -1.3351 -7.1215 2.6995 N 0 0 0 0 0 0 -0.1194 3.4754 -0.5468 H 0 0 0 0 0 0 -1.0509 2.9390 -1.9549 H 0 0 0 0 0 0 -1.3775 4.5158 -1.2252 H 0 0 0 0 0 0 1.5780 -0.9163 -1.1090 H 0 0 0 0 0 0 1.8829 -3.2491 -0.4111 H 0 0 0 0 0 0 -1.7786 -3.0024 1.9087 H 0 0 0 0 0 0 -0.4173 -4.9246 2.0340 H 0 0 0 0 0 0 1.3373 -7.7949 0.9636 H 0 0 0 0 0 0 1.1604 -6.9281 2.4639 H 0 0 0 0 0 0 0.2505 -8.1557 -0.9597 H 0 0 0 0 0 0 -1.0546 -9.2847 -2.7208 H 0 0 0 0 0 0 -3.4407 -9.8513 -2.3540 H 0 0 0 0 0 0 -4.5466 -9.2857 -0.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 M END > ZINC03405360 > 3.18741 > 0.000124986 > 1 > ZINC03405360-3502 $$$$ ZINC03406613 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2313 3.3449 0.7933 C 0 0 0 0 0 0 -0.4576 3.6454 2.2406 C 0 0 0 0 0 0 0.4860 3.7065 3.2350 C 0 0 0 0 0 0 -0.2237 4.0894 4.7809 S 0 0 0 0 0 0 -1.8007 4.1534 4.0062 C 0 0 0 0 0 0 -1.7530 3.9012 2.6950 N 0 0 0 0 0 0 -3.2549 4.5169 4.9247 S 0 0 0 0 0 0 -4.4807 4.4334 3.5770 C 0 0 0 0 0 0 -5.9191 4.6602 4.0365 C 0 0 0 0 0 0 -6.7100 5.2242 3.2829 O 0 0 0 0 0 0 -6.2255 4.2108 5.2656 N 0 0 0 0 0 0 -7.4482 4.2940 5.9956 C 0 0 0 0 0 0 -8.6976 4.3801 5.3324 C 0 0 0 0 0 0 -9.8990 4.4407 6.0606 C 0 0 0 0 0 0 -9.8733 4.4009 7.4641 C 0 0 0 0 0 0 -8.6426 4.3020 8.1376 C 0 0 0 0 0 0 -7.4217 4.2542 7.4218 C 0 0 0 0 0 0 -6.1318 4.1344 8.1937 C 0 0 0 0 0 0 -5.2286 3.3987 7.7961 O 0 0 0 0 0 0 -6.0510 4.9404 9.2662 N 0 0 0 0 0 0 -4.9971 5.0838 10.2100 C 0 0 0 0 0 0 -5.0090 6.2535 11.0161 C 0 0 0 0 0 0 -4.0123 6.4767 11.9929 C 0 0 0 0 0 0 -3.0156 5.5020 12.1454 C 0 0 0 0 0 0 -2.9994 4.3584 11.3759 C 0 0 0 0 0 0 -3.9767 4.1115 10.3985 C 0 0 0 0 0 0 -1.9402 3.5876 11.7315 O 0 0 0 0 0 0 -1.2783 4.2902 12.7515 C 0 0 0 0 0 0 -1.9671 5.4878 13.0062 O 0 0 0 0 0 0 -0.7602 2.4399 0.4938 H 0 0 0 0 0 0 0.8261 3.1977 0.5736 H 0 0 0 0 0 0 -0.5890 4.1595 0.1632 H 0 0 0 0 0 0 1.5514 3.5510 3.1578 H 0 0 0 0 0 0 -4.2297 5.1781 2.8208 H 0 0 0 0 0 0 -4.4271 3.4563 3.0966 H 0 0 0 0 0 0 -5.4334 3.8469 5.7875 H 0 0 0 0 0 0 -8.7583 4.3912 4.2541 H 0 0 0 0 0 0 -10.8413 4.5072 5.5362 H 0 0 0 0 0 0 -10.7985 4.4340 8.0218 H 0 0 0 0 0 0 -8.6472 4.2444 9.2167 H 0 0 0 0 0 0 -6.8337 5.5650 9.3726 H 0 0 0 0 0 0 -5.7814 6.9977 10.8878 H 0 0 0 0 0 0 -4.0133 7.3665 12.6045 H 0 0 0 0 0 0 -3.9279 3.1963 9.8281 H 0 0 0 0 0 0 -0.2581 4.5143 12.4375 H 0 0 0 0 0 0 -1.2518 3.6825 13.6568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03406613 > 15.4756 > 8.23072e-05 > 1 > ZINC03406613-3503 $$$$ ZINC03406975 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.1280 2.1223 -2.9076 C 0 0 0 0 0 0 2.0679 2.2295 -4.0051 C 0 0 0 0 0 0 0.8014 1.9672 -3.4207 O 0 0 0 0 0 0 -0.3194 2.0084 -4.2277 C 0 0 0 0 0 0 -0.2857 2.2972 -5.6149 C 0 0 0 0 0 0 -1.4750 2.3207 -6.3674 C 0 0 0 0 0 0 -2.7078 2.0575 -5.7445 C 0 0 0 0 0 0 -2.7541 1.7695 -4.3682 C 0 0 0 0 0 0 -1.5610 1.7429 -3.6067 C 0 0 0 0 0 0 -1.5038 1.4652 -2.2162 N 0 0 0 0 0 0 -2.4654 1.1437 -1.3363 C 0 0 0 0 0 0 -3.6569 1.0311 -1.6132 O 0 0 0 0 0 0 -2.0175 0.9138 0.1078 C 0 0 0 0 0 0 -0.2069 0.8452 0.3511 S 0 0 0 0 0 0 -0.1755 0.5767 2.0862 C 0 0 0 0 0 0 0.9760 0.4044 2.7366 N 0 0 0 0 0 0 1.9080 0.4328 2.3559 H 0 0 0 0 0 0 0.6199 0.2499 4.0218 C 0 0 0 0 0 0 -0.7129 0.3065 4.1580 N 0 0 0 0 0 0 -1.2312 0.5212 2.8954 N 0 0 0 0 0 0 1.5337 0.0118 5.1484 C 0 0 0 0 0 0 1.0329 -0.6918 6.2701 C 0 0 0 0 0 0 1.8516 -0.9702 7.3809 C 0 0 0 0 0 0 3.1919 -0.5478 7.3856 C 0 0 0 0 0 0 3.7059 0.1520 6.2792 C 0 0 0 0 0 0 2.8925 0.4352 5.1630 C 0 0 0 0 0 0 3.6985 1.4031 3.7276 Br 0 0 0 0 0 0 2.9391 2.8428 -2.1115 H 0 0 0 0 0 0 3.1310 1.1262 -2.4646 H 0 0 0 0 0 0 4.1238 2.3158 -3.3063 H 0 0 0 0 0 0 2.2814 1.5069 -4.7944 H 0 0 0 0 0 0 2.0883 3.2302 -4.4396 H 0 0 0 0 0 0 0.6404 2.5049 -6.1274 H 0 0 0 0 0 0 -1.4416 2.5417 -7.4244 H 0 0 0 0 0 0 -3.6220 2.0759 -6.3201 H 0 0 0 0 0 0 -3.7171 1.5740 -3.9224 H 0 0 0 0 0 0 -0.5698 1.5010 -1.8293 H 0 0 0 0 0 0 -2.4329 1.7136 0.7217 H 0 0 0 0 0 0 -2.4601 -0.0192 0.4586 H 0 0 0 0 0 0 0.0044 -1.0256 6.2814 H 0 0 0 0 0 0 1.4484 -1.5074 8.2281 H 0 0 0 0 0 0 3.8241 -0.7578 8.2367 H 0 0 0 0 0 0 4.7353 0.4798 6.2851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03406975 > -19.8915 > 0.000108437 > 1 > ZINC03406975-3504 $$$$ ZINC03410152 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.6107 8.5153 -2.0964 C 0 0 0 0 0 0 5.1910 8.0290 -0.6997 C 0 0 1 0 0 0 6.0157 7.4770 -0.2485 H 0 0 0 0 0 0 4.8041 9.2143 0.2173 C 0 0 0 0 0 0 3.6153 9.5203 0.3323 O 0 0 0 0 0 0 5.8955 9.9760 0.9030 C 0 0 0 0 0 0 7.2678 9.6479 0.7619 C 0 0 0 0 0 0 8.2555 10.3982 1.4313 C 0 0 0 0 0 0 7.8895 11.4827 2.2487 C 0 0 0 0 0 0 6.5323 11.8182 2.3980 C 0 0 0 0 0 0 5.5432 11.0697 1.7298 C 0 0 0 0 0 0 9.2274 12.4918 3.1479 Br 0 0 0 0 0 0 4.0934 7.1311 -0.8710 O 0 0 0 0 0 0 3.7492 6.2951 0.1214 C 0 0 0 0 0 0 4.3642 6.1543 1.1781 O 0 0 0 0 0 0 2.5000 5.4850 -0.2095 C 0 0 0 0 0 0 1.9783 4.6706 0.9889 C 0 0 0 0 0 0 0.7429 3.8713 0.6412 C 0 0 0 0 0 0 1.0309 2.7930 -0.1972 N 0 0 0 0 0 0 1.9768 2.6122 -0.4846 H 0 0 0 0 0 0 0.0876 1.9560 -0.6511 C 0 0 0 0 0 0 0.3522 1.0113 -1.3921 O 0 0 0 0 0 0 -1.3116 2.2549 -0.1922 C 0 0 0 0 0 0 -2.4041 1.4555 -0.5890 C 0 0 0 0 0 0 -3.7018 1.7667 -0.1385 C 0 0 0 0 0 0 -3.9060 2.8748 0.7067 C 0 0 0 0 0 0 -2.8158 3.6741 1.1037 C 0 0 0 0 0 0 -1.5124 3.3722 0.6592 C 0 0 0 0 0 0 -0.4411 4.1861 1.0688 N 0 0 0 0 0 0 4.7902 9.0360 -2.5921 H 0 0 0 0 0 0 6.4565 9.2012 -2.0471 H 0 0 0 0 0 0 5.9017 7.6764 -2.7284 H 0 0 0 0 0 0 7.5966 8.8253 0.1459 H 0 0 0 0 0 0 9.2997 10.1439 1.3209 H 0 0 0 0 0 0 6.2510 12.6504 3.0267 H 0 0 0 0 0 0 4.5043 11.3423 1.8588 H 0 0 0 0 0 0 2.7331 4.8296 -1.0483 H 0 0 0 0 0 0 1.7273 6.1748 -0.5510 H 0 0 0 0 0 0 1.7459 5.3386 1.8205 H 0 0 0 0 0 0 2.7509 3.9927 1.3552 H 0 0 0 0 0 0 -2.2449 0.6053 -1.2377 H 0 0 0 0 0 0 -4.5396 1.1553 -0.4414 H 0 0 0 0 0 0 -4.9012 3.1136 1.0523 H 0 0 0 0 0 0 -2.9823 4.5223 1.7522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03410152 > 2_S_13_4_1_3 > -18.096 > 0.000146341 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03410152-3505 $$$$ ZINC03410152 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.2882 8.7393 -2.2184 C 0 0 0 0 0 0 5.0400 8.1020 -0.8415 C 0 0 1 0 0 0 5.9394 7.5754 -0.5218 H 0 0 0 0 0 0 4.6656 9.1689 0.2155 C 0 0 0 0 0 0 3.4761 9.3618 0.4795 O 0 0 0 0 0 0 5.7637 9.9631 0.8521 C 0 0 0 0 0 0 7.1351 9.7467 0.5639 C 0 0 0 0 0 0 8.1299 10.5218 1.1935 C 0 0 0 0 0 0 7.7718 11.5197 2.1177 C 0 0 0 0 0 0 6.4158 11.7433 2.4141 C 0 0 0 0 0 0 5.4197 10.9698 1.7860 C 0 0 0 0 0 0 9.1187 12.5634 2.9625 Br 0 0 0 0 0 0 3.9925 7.1443 -0.9961 O 0 0 0 0 0 0 3.8091 6.1954 -0.0638 C 0 0 0 0 0 0 4.5284 6.0175 0.9192 O 0 0 0 0 0 0 2.5765 5.3415 -0.3439 C 0 0 0 0 0 0 2.4014 4.1833 0.6546 C 0 0 0 0 0 0 1.1487 3.3832 0.3787 C 0 0 0 0 0 0 1.2269 2.1712 -0.0806 N 0 0 0 0 0 0 -0.0171 5.0117 0.9985 H 0 0 0 0 0 0 0.0291 1.4886 -0.3336 C 0 0 0 0 0 0 -0.0030 0.3364 -0.7645 O 0 0 0 0 0 0 -1.2823 2.2076 -0.0668 C 0 0 0 0 0 0 -2.5320 1.5932 -0.3000 C 0 0 0 0 0 0 -3.7239 2.2986 -0.0377 C 0 0 0 0 0 0 -3.6728 3.6172 0.4574 C 0 0 0 0 0 0 -2.4305 4.2385 0.6932 C 0 0 0 0 0 0 -1.2401 3.5312 0.4301 C 0 0 0 0 0 0 -0.0283 4.0712 0.6349 N 0 0 0 0 0 0 4.3916 9.2406 -2.5852 H 0 0 0 0 0 0 6.0897 9.4773 -2.1824 H 0 0 0 0 0 0 5.5686 7.9824 -2.9508 H 0 0 0 0 0 0 7.4580 8.9921 -0.1367 H 0 0 0 0 0 0 9.1734 10.3524 0.9706 H 0 0 0 0 0 0 6.1410 12.5087 3.1252 H 0 0 0 0 0 0 4.3821 11.1555 2.0289 H 0 0 0 0 0 0 2.6540 4.9454 -1.3568 H 0 0 0 0 0 0 1.7061 5.9966 -0.3271 H 0 0 0 0 0 0 2.3656 4.5599 1.6781 H 0 0 0 0 0 0 3.2685 3.5215 0.6078 H 0 0 0 0 0 0 -2.5802 0.5823 -0.6792 H 0 0 0 0 0 0 -4.6790 1.8256 -0.2169 H 0 0 0 0 0 0 -4.5898 4.1525 0.6568 H 0 0 0 0 0 0 -2.4069 5.2494 1.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03410152 > 2_S_13_4_1_3 > -8.9637 > 0.000101605 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03410152-3506 $$$$ ZINC03410152 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5334 10.3238 -0.7706 C 0 0 0 0 0 0 4.1169 8.9883 -0.2815 C 0 0 1 0 0 0 4.8353 8.6209 -1.0143 H 0 0 0 0 0 0 4.8168 9.1481 1.0892 C 0 0 0 0 0 0 4.1878 8.8924 2.1182 O 0 0 0 0 0 0 6.2265 9.6519 1.1193 C 0 0 0 0 0 0 6.9454 9.9959 -0.0535 C 0 0 0 0 0 0 8.2713 10.4663 0.0319 C 0 0 0 0 0 0 8.8969 10.5998 1.2845 C 0 0 0 0 0 0 8.1955 10.2623 2.4553 C 0 0 0 0 0 0 6.8701 9.7919 2.3724 C 0 0 0 0 0 0 10.6856 11.2371 1.3927 Br 0 0 0 0 0 0 3.0411 8.0528 -0.2049 O 0 0 0 0 0 0 3.3000 6.7350 -0.1560 C 0 0 0 0 0 0 4.4203 6.2302 -0.2391 O 0 0 0 0 0 0 2.0347 5.9028 -0.0072 C 0 0 0 0 0 0 2.3140 4.3957 0.0342 C 0 0 0 0 0 0 1.0249 3.6187 0.1452 C 0 0 0 0 0 0 0.5767 3.3791 1.3693 N 0 0 0 0 0 0 -1.8557 2.0081 2.7341 H 0 0 0 0 0 0 -0.5941 2.7410 1.4819 C 0 0 0 0 0 0 -1.0452 2.4831 2.7418 O 0 0 0 0 0 0 -1.3350 2.3518 0.3495 C 0 0 0 0 0 0 -2.5765 1.6776 0.4242 C 0 0 0 0 0 0 -3.2540 1.3271 -0.7595 C 0 0 0 0 0 0 -2.6961 1.6485 -2.0106 C 0 0 0 0 0 0 -1.4608 2.3205 -2.0745 C 0 0 0 0 0 0 -0.7654 2.6793 -0.9047 C 0 0 0 0 0 0 0.4099 3.3207 -0.9915 N 0 0 0 0 0 0 2.7772 10.6967 -0.0784 H 0 0 0 0 0 0 4.3036 11.0894 -0.8646 H 0 0 0 0 0 0 3.0618 10.2067 -1.7461 H 0 0 0 0 0 0 6.5069 9.9110 -1.0358 H 0 0 0 0 0 0 8.8148 10.7262 -0.8649 H 0 0 0 0 0 0 8.6761 10.3636 3.4175 H 0 0 0 0 0 0 6.3473 9.5353 3.2841 H 0 0 0 0 0 0 1.3685 6.1279 -0.8396 H 0 0 0 0 0 0 1.5206 6.2049 0.9052 H 0 0 0 0 0 0 2.9571 4.1504 0.8810 H 0 0 0 0 0 0 2.8473 4.0784 -0.8631 H 0 0 0 0 0 0 -3.0238 1.4231 1.3721 H 0 0 0 0 0 0 -4.2042 0.8110 -0.7108 H 0 0 0 0 0 0 -3.2140 1.3807 -2.9205 H 0 0 0 0 0 0 -1.0236 2.5716 -3.0283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03410152 > 2_S_13_4_1_3 > -108.811 > 0.000149024 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03410152-3507 $$$$ ZINC03410599 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3332 -3.2826 -2.9236 C 0 0 0 0 0 0 -0.2538 -4.1003 -2.2000 C 0 0 0 0 0 0 -0.2095 -3.8823 -0.6663 C 0 0 1 0 0 0 -1.1356 -4.3055 -0.2951 H 0 0 0 0 0 0 0.8219 -4.8114 0.0147 C 0 0 0 0 0 0 -0.0364 -2.4426 -0.2779 N 0 0 0 0 0 0 1.1613 -1.8278 -0.5215 C 0 0 0 0 0 0 2.0753 -2.3224 -1.1869 O 0 0 0 0 0 0 1.3748 -0.4876 0.1176 C 0 0 0 0 0 0 2.6151 0.1830 0.0326 C 0 0 0 0 0 0 2.7850 1.4333 0.6583 C 0 0 0 0 0 0 1.7165 2.0131 1.3688 C 0 0 0 0 0 0 0.4795 1.3447 1.4514 C 0 0 0 0 0 0 0.3057 0.0929 0.8264 C 0 0 0 0 0 0 -0.9330 -0.5428 0.9016 N 0 0 0 0 0 0 -1.0976 -1.7124 0.3586 C 0 0 0 0 0 0 -2.7498 -2.5053 0.3126 S 0 0 0 0 0 0 -3.7714 -1.2692 1.1755 C 0 0 0 0 0 0 -5.2514 -1.6367 1.2522 C 0 0 0 0 0 0 -5.8917 -1.3320 2.2539 O 0 0 0 0 0 0 -5.7694 -2.2741 0.1890 N 0 0 0 0 0 0 -7.0861 -2.7578 -0.0340 C 0 0 0 0 0 0 -8.2202 -2.3996 0.7360 C 0 0 0 0 0 0 -9.4970 -2.9290 0.4314 C 0 0 0 0 0 0 -9.6253 -3.8201 -0.6603 C 0 0 0 0 0 0 -8.5029 -4.1700 -1.4355 C 0 0 0 0 0 0 -7.2403 -3.6368 -1.1233 C 0 0 0 0 0 0 -6.1614 -3.9678 -1.8730 F 0 0 0 0 0 0 -10.6788 -2.5554 1.2363 N 0 3 0 0 0 0 -11.7556 -3.0690 0.9501 O 0 0 0 0 0 0 -10.5312 -1.7487 2.1476 O 0 5 0 0 0 0 -1.1679 -2.2107 -2.8141 H 0 0 0 0 0 0 -1.3292 -3.5037 -3.9913 H 0 0 0 0 0 0 -2.3283 -3.5155 -2.5448 H 0 0 0 0 0 0 0.7164 -3.8833 -2.6483 H 0 0 0 0 0 0 -0.4300 -5.1579 -2.4012 H 0 0 0 0 0 0 1.8325 -4.6787 -0.3720 H 0 0 0 0 0 0 0.8530 -4.6467 1.0922 H 0 0 0 0 0 0 0.5632 -5.8588 -0.1444 H 0 0 0 0 0 0 3.4371 -0.2631 -0.5100 H 0 0 0 0 0 0 3.7344 1.9453 0.5938 H 0 0 0 0 0 0 1.8444 2.9720 1.8496 H 0 0 0 0 0 0 -0.3373 1.7979 1.9948 H 0 0 0 0 0 0 -3.3864 -1.1358 2.1874 H 0 0 0 0 0 0 -3.6829 -0.3068 0.6708 H 0 0 0 0 0 0 -5.1077 -2.5212 -0.5341 H 0 0 0 0 0 0 -8.1358 -1.7135 1.5653 H 0 0 0 0 0 0 -10.5917 -4.2353 -0.9094 H 0 0 0 0 0 0 -8.6074 -4.8464 -2.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03410599 > 3_R_6_2_5_4 > 13.9358 > 7.62235e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03410599-3508 $$$$ ZINC03411829 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2175 -0.2932 -3.1042 C 0 0 0 0 0 0 0.1399 0.0978 -1.6374 C 0 0 0 0 0 0 0.5929 1.3746 -1.2422 C 0 0 0 0 0 0 0.5345 1.7653 0.1084 C 0 0 0 0 0 0 0.0181 0.8798 1.0713 C 0 0 0 0 0 0 -0.4363 -0.3944 0.6836 C 0 0 0 0 0 0 -0.3724 -0.8009 -0.6684 C 0 0 0 0 0 0 -0.8255 -2.0083 -1.0636 N 0 0 0 0 0 0 -0.7769 -3.2863 -0.5615 C 0 0 0 0 0 0 -1.2195 -4.1918 -1.4100 N 0 0 0 0 0 0 -1.1776 -5.4219 -0.8982 C 0 0 0 0 0 0 -0.7242 -5.7855 0.2959 N 0 0 0 0 0 0 -0.3142 -4.7514 0.9946 C 0 0 0 0 0 0 -0.3040 -3.4801 0.6607 N 0 0 0 0 0 0 0.1667 -5.0426 2.2301 N 0 0 0 0 0 0 -1.6942 -6.5446 -1.7848 C 0 0 0 0 0 0 -2.7822 -6.1457 -2.6073 O 0 0 0 0 0 0 -3.9685 -5.8799 -2.0356 C 0 0 0 0 0 0 -4.1969 -6.0687 -0.8413 O 0 0 0 0 0 0 -4.9488 -5.3258 -3.0118 C 0 0 0 0 0 0 -4.4682 -4.5136 -4.0678 C 0 0 0 0 0 0 -5.3371 -3.9349 -5.0117 C 0 0 0 0 0 0 -6.7257 -4.1775 -4.8988 C 0 0 0 0 0 0 -7.2177 -4.9861 -3.8585 C 0 0 0 0 0 0 -6.3454 -5.5630 -2.9156 C 0 0 0 0 0 0 -7.1255 -6.6828 -1.5812 Br 0 0 0 0 0 0 -4.7615 -3.1580 -5.9921 O 0 0 0 0 0 0 -5.6134 -2.5482 -6.9511 C 0 0 0 0 0 0 -0.7830 -0.4403 -3.5114 H 0 0 0 0 0 0 0.7123 0.4765 -3.6966 H 0 0 0 0 0 0 0.7821 -1.2187 -3.2214 H 0 0 0 0 0 0 0.9888 2.0635 -1.9739 H 0 0 0 0 0 0 0.8835 2.7439 0.4051 H 0 0 0 0 0 0 -0.0327 1.1755 2.1087 H 0 0 0 0 0 0 -0.8374 -1.0567 1.4367 H 0 0 0 0 0 0 -1.1124 -2.0283 -2.0257 H 0 0 0 0 0 0 -0.0766 -5.9441 2.6038 H 0 0 0 0 0 0 0.2569 -4.2668 2.8645 H 0 0 0 0 0 0 -0.8789 -6.8766 -2.4269 H 0 0 0 0 0 0 -1.9819 -7.4012 -1.1728 H 0 0 0 0 0 0 -3.4107 -4.3074 -4.1560 H 0 0 0 0 0 0 -7.4344 -3.7583 -5.5962 H 0 0 0 0 0 0 -8.2786 -5.1735 -3.7822 H 0 0 0 0 0 0 -5.0110 -1.9674 -7.6494 H 0 0 0 0 0 0 -6.1608 -3.2937 -7.5294 H 0 0 0 0 0 0 -6.3207 -1.8649 -6.4790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03411829 > -230.347 > 0.000110155 > 1 > ZINC03411829-3509 $$$$ ZINC03412636 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.7493 -0.2573 0.6848 C 0 0 0 0 0 0 -7.3924 0.3166 -0.5503 C 0 0 0 0 0 0 -6.1707 1.0052 -0.6812 C 0 0 0 0 0 0 -5.2997 1.1263 0.4230 C 0 0 0 0 0 0 -5.6617 0.5448 1.6586 C 0 0 0 0 0 0 -6.8834 -0.1436 1.7890 C 0 0 0 0 0 0 -3.9864 1.8786 0.2724 C 0 0 2 0 0 0 -4.0836 2.5302 -0.5987 H 0 0 0 0 0 0 -2.7985 0.9363 0.0404 C 0 0 0 0 0 0 -1.5571 1.6955 -0.0263 N 0 0 0 0 0 0 -0.2989 1.2211 -0.0210 C 0 0 0 0 0 0 -0.0244 -0.1684 0.0723 C 0 0 0 0 0 0 1.3063 -0.6418 0.0791 C 0 0 0 0 0 0 2.3482 0.2964 -0.0089 C 0 0 0 0 0 0 2.0843 1.6562 -0.1010 C 0 0 0 0 0 0 0.7667 2.1454 -0.1094 C 0 0 0 0 0 0 3.3514 2.4622 -0.1822 C 0 0 0 0 0 0 4.4589 1.3921 -0.3384 C 0 0 0 0 0 0 3.8258 0.0165 -0.0173 C 0 0 0 0 0 0 -3.6741 2.6940 1.4452 N 0 0 2 0 0 0 -3.4328 4.3639 1.1950 S 0 0 0 0 0 0 -3.1002 4.9582 2.4954 O 0 0 0 0 0 0 -2.5431 4.5077 0.0327 O 0 0 0 0 0 0 -5.0353 4.9698 0.7319 C 0 0 0 0 0 0 -6.2475 4.4504 1.1116 C 0 0 0 0 0 0 -7.3511 5.1450 0.5330 C 0 0 0 0 0 0 -6.9415 6.1705 -0.2759 C 0 0 0 0 0 0 -5.2094 6.3188 -0.3589 S 0 0 0 0 0 0 -7.9128 7.2623 -1.1769 Cl 0 0 0 0 0 0 -8.6863 -0.7863 0.7849 H 0 0 0 0 0 0 -8.0562 0.2276 -1.3983 H 0 0 0 0 0 0 -5.9083 1.4414 -1.6345 H 0 0 0 0 0 0 -5.0048 0.6292 2.5126 H 0 0 0 0 0 0 -7.1558 -0.5847 2.7372 H 0 0 0 0 0 0 -2.9353 0.3769 -0.8868 H 0 0 0 0 0 0 -2.7393 0.2052 0.8485 H 0 0 0 0 0 0 -1.6620 2.6922 -0.2108 H 0 0 0 0 0 0 -0.8257 -0.8882 0.1367 H 0 0 0 0 0 0 1.5153 -1.6989 0.1497 H 0 0 0 0 0 0 0.5835 3.2080 -0.1798 H 0 0 0 0 0 0 3.3281 3.1587 -1.0211 H 0 0 0 0 0 0 3.4759 3.0304 0.7402 H 0 0 0 0 0 0 4.7791 1.3841 -1.3811 H 0 0 0 0 0 0 5.3425 1.6044 0.2639 H 0 0 0 0 0 0 4.1301 -0.3396 0.9675 H 0 0 0 0 0 0 4.0845 -0.7404 -0.7584 H 0 0 0 0 0 0 -2.7931 2.3404 1.8202 H 0 0 0 0 0 0 -6.3663 3.6028 1.7714 H 0 0 0 0 0 0 -8.3797 4.8739 0.7209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M END > ZINC03412636 > 7_R_20_9_4_8 > -35.7225 > 0.000105777 > 1 > 7_R_20_9_4_8 > 20_R_21_7_47 > 7_R_20_9_4_8 > 20_R_21_7_47 > ZINC03412636-3510 $$$$ ZINC03414047 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 11.2534 -2.8886 -0.3562 C 0 0 0 0 0 0 10.3424 -1.7069 -0.2599 C 0 0 0 0 0 0 8.9803 -1.6568 -0.2244 C 0 0 0 0 0 0 8.5773 -0.2932 -0.1448 C 0 0 0 0 0 0 9.7234 0.4700 -0.1513 C 0 0 0 0 0 0 10.8122 -0.4020 -0.1885 N 0 0 0 0 0 0 12.2229 -0.0172 -0.1774 C 0 0 0 0 0 0 12.7824 0.2512 -1.5416 C 0 0 0 0 0 0 12.1422 0.2125 -2.7562 C 0 0 0 0 0 0 12.9959 0.5281 -3.8531 C 0 0 0 0 0 0 14.2793 0.8039 -3.4617 C 0 0 0 0 0 0 14.4623 0.6810 -1.7340 S 0 0 0 0 0 0 9.9170 1.9614 -0.1224 C 0 0 0 0 0 0 7.1979 0.2606 -0.0646 C 0 0 0 0 0 0 6.9551 1.4617 0.0731 O 0 0 0 0 0 0 6.0634 -0.7620 -0.1560 C 0 0 0 0 0 0 4.8035 -0.1103 -0.0895 O 0 0 0 0 0 0 3.6885 -0.8384 -0.1588 C 0 0 0 0 0 0 3.6849 -2.0642 -0.2813 O 0 0 0 0 0 0 2.4490 -0.0145 -0.0737 C 0 0 0 0 0 0 2.4960 1.3932 0.0734 C 0 0 0 0 0 0 1.3054 2.1406 0.1552 C 0 0 0 0 0 0 0.0593 1.4927 0.0843 C 0 0 0 0 0 0 -0.0057 0.0878 -0.0668 C 0 0 0 0 0 0 1.1906 -0.6556 -0.1384 C 0 0 0 0 0 0 -1.2344 -0.6199 -0.1151 N 0 0 0 0 0 0 -2.4651 -0.1201 -0.2970 C 0 0 0 0 0 0 -3.4389 -0.8661 -0.2923 O 0 0 0 0 0 0 -2.6626 1.3770 -0.5534 C 0 0 0 0 0 0 -1.4127 2.4451 0.2090 S 0 0 0 0 0 0 11.9738 -2.7635 -1.1653 H 0 0 0 0 0 0 11.8029 -3.0352 0.5737 H 0 0 0 0 0 0 10.6889 -3.7996 -0.5555 H 0 0 0 0 0 0 8.3374 -2.5250 -0.2516 H 0 0 0 0 0 0 12.3476 0.8593 0.4580 H 0 0 0 0 0 0 12.8018 -0.8025 0.3076 H 0 0 0 0 0 0 11.0968 -0.0295 -2.8901 H 0 0 0 0 0 0 12.6412 0.5413 -4.8740 H 0 0 0 0 0 0 15.1264 1.0718 -4.0773 H 0 0 0 0 0 0 9.8888 2.3353 0.9010 H 0 0 0 0 0 0 10.8606 2.2668 -0.5727 H 0 0 0 0 0 0 9.1382 2.4734 -0.6866 H 0 0 0 0 0 0 6.1592 -1.4757 0.6632 H 0 0 0 0 0 0 6.1527 -1.3110 -1.0942 H 0 0 0 0 0 0 3.4414 1.9156 0.1295 H 0 0 0 0 0 0 1.3484 3.2136 0.2745 H 0 0 0 0 0 0 1.1485 -1.7307 -0.2465 H 0 0 0 0 0 0 -1.1955 -1.6210 -0.0141 H 0 0 0 0 0 0 -2.6449 1.5374 -1.6311 H 0 0 0 0 0 0 -3.6494 1.6800 -0.2029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03414047 > 13.2819 > 8.23478e-05 > 1 > ZINC03414047-3511 $$$$ ZINC03415725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5716 -4.9580 5.8173 C 0 0 0 0 0 0 4.0505 -4.5335 5.8482 C 0 0 0 0 0 0 4.9701 -5.6501 5.3171 C 0 0 0 0 0 0 4.2464 -3.2758 5.1016 N 0 0 0 0 0 0 4.5426 -2.1092 5.7399 C 0 0 0 0 0 0 4.6556 -2.0031 6.9617 O 0 0 0 0 0 0 4.7446 -0.9134 4.8450 C 0 0 0 0 0 0 5.1243 0.3247 5.4124 C 0 0 0 0 0 0 5.3485 1.4465 4.5967 C 0 0 0 0 0 0 5.2027 1.3324 3.2050 C 0 0 0 0 0 0 4.8226 0.1045 2.6309 C 0 0 0 0 0 0 4.5686 -1.0375 3.4381 C 0 0 0 0 0 0 4.1613 -2.3835 2.9217 C 0 0 0 0 0 0 4.0447 -3.3869 3.7363 N 0 0 0 0 0 0 3.8548 -2.6194 1.4733 C 0 0 0 0 0 0 3.6635 -1.7404 0.6340 O 0 0 0 0 0 0 3.7731 -3.9370 1.2036 O 0 0 0 0 0 0 3.4387 -4.3894 -0.1035 C 0 0 0 0 0 0 3.3340 -5.9179 -0.1009 C 0 0 0 0 0 0 2.9063 -6.5001 -1.0946 O 0 0 0 0 0 0 3.6958 -6.5456 1.0285 N 0 0 0 0 0 0 3.6455 -7.9369 1.2759 C 0 0 0 0 0 0 3.0565 -8.3680 2.4814 C 0 0 0 0 0 0 2.9862 -9.7404 2.7863 C 0 0 0 0 0 0 3.5206 -10.6891 1.8925 C 0 0 0 0 0 0 4.1404 -10.2598 0.7021 C 0 0 0 0 0 0 4.2152 -8.8874 0.3948 C 0 0 0 0 0 0 4.8754 -8.4975 -0.7217 F 0 0 0 0 0 0 2.5555 -7.4578 3.3514 F 0 0 0 0 0 0 2.2318 -5.1700 4.8031 H 0 0 0 0 0 0 2.4099 -5.8571 6.4122 H 0 0 0 0 0 0 1.9321 -4.1749 6.2257 H 0 0 0 0 0 0 4.3172 -4.3965 6.8980 H 0 0 0 0 0 0 4.8846 -6.5476 5.9299 H 0 0 0 0 0 0 4.7230 -5.9308 4.2932 H 0 0 0 0 0 0 6.0146 -5.3378 5.3364 H 0 0 0 0 0 0 5.2510 0.4137 6.4828 H 0 0 0 0 0 0 5.6405 2.3889 5.0383 H 0 0 0 0 0 0 5.3850 2.1892 2.5722 H 0 0 0 0 0 0 4.7442 0.0840 1.5567 H 0 0 0 0 0 0 2.4841 -3.9692 -0.4253 H 0 0 0 0 0 0 4.2010 -4.0838 -0.8219 H 0 0 0 0 0 0 3.8483 -5.9421 1.8239 H 0 0 0 0 0 0 2.5223 -10.0608 3.7078 H 0 0 0 0 0 0 3.4673 -11.7431 2.1247 H 0 0 0 0 0 0 4.5726 -10.9799 0.0226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03415725 > 36.0712 > 0.000111587 > 1 > ZINC03415725-3512 $$$$ ZINC03415963 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5240 -5.1344 -1.2276 C 0 0 0 0 0 0 0.3815 -4.2652 -0.3399 C 0 0 0 0 0 0 -0.0419 -2.7937 -0.3158 C 0 0 0 0 0 0 -1.2260 -2.4992 -0.4598 O 0 0 0 0 0 0 0.9514 -1.9042 -0.1440 N 0 0 0 0 0 0 0.8902 -0.4851 -0.0721 C 0 0 0 0 0 0 -0.2898 0.2391 0.2183 C 0 0 0 0 0 0 -0.2625 1.6454 0.2911 C 0 0 0 0 0 0 0.9386 2.3600 0.0828 C 0 0 0 0 0 0 2.1199 1.6312 -0.1962 C 0 0 0 0 0 0 2.0931 0.2246 -0.2682 C 0 0 0 0 0 0 0.9221 3.8514 0.1685 C 0 0 0 0 0 0 -0.0970 4.4919 0.4315 O 0 0 0 0 0 0 2.2466 4.5780 -0.0865 C 0 0 0 0 0 0 2.1221 6.3937 0.0200 S 0 0 0 0 0 0 3.7990 6.7741 -0.3205 C 0 0 0 0 0 0 4.2287 8.0362 -0.3675 N 0 0 0 0 0 0 3.6916 8.8742 -0.2257 H 0 0 0 0 0 0 5.5353 7.9247 -0.6466 C 0 0 0 0 0 0 5.9084 6.6450 -0.7692 N 0 0 0 0 0 0 4.7700 5.8903 -0.5553 N 0 0 0 0 0 0 6.4527 9.0478 -0.8015 C 0 0 0 0 0 0 7.7939 9.0198 -1.0863 C 0 0 0 0 0 0 8.3760 10.3202 -1.1641 C 0 0 0 0 0 0 7.4689 11.3231 -0.9373 C 0 0 0 0 0 0 5.8757 10.6878 -0.6224 S 0 0 0 0 0 0 -0.1733 -6.1659 -1.2531 H 0 0 0 0 0 0 -1.5499 -5.1428 -0.8565 H 0 0 0 0 0 0 -0.5466 -4.7627 -2.2528 H 0 0 0 0 0 0 1.4104 -4.3457 -0.6914 H 0 0 0 0 0 0 0.3647 -4.6422 0.6830 H 0 0 0 0 0 0 1.8757 -2.3003 -0.1055 H 0 0 0 0 0 0 -1.2302 -0.2608 0.3969 H 0 0 0 0 0 0 -1.1791 2.1757 0.5113 H 0 0 0 0 0 0 3.0645 2.1289 -0.3597 H 0 0 0 0 0 0 3.0105 -0.3037 -0.4837 H 0 0 0 0 0 0 2.9812 4.2344 0.6415 H 0 0 0 0 0 0 2.6100 4.3096 -1.0784 H 0 0 0 0 0 0 8.3644 8.1144 -1.2385 H 0 0 0 0 0 0 9.4245 10.4691 -1.3808 H 0 0 0 0 0 0 7.6364 12.3913 -0.9356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03415963 > -6.27558 > 0.000144439 > 1 > ZINC03415963-3513 $$$$ ZINC03417215 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.6359 -0.4553 -0.0006 C 0 0 0 0 0 0 0.2687 0.2002 0.1368 C 0 0 0 0 0 0 -0.6719 -0.4585 0.5706 O 0 0 0 0 0 0 0.1996 1.4937 -0.2227 N 0 0 0 0 0 0 -0.9222 2.3674 -0.2136 C 0 0 0 0 0 0 -0.6643 3.7547 -0.2300 C 0 0 0 0 0 0 -1.7267 4.6790 -0.2382 C 0 0 0 0 0 0 -3.0602 4.2282 -0.2413 C 0 0 0 0 0 0 -3.3274 2.8437 -0.2373 C 0 0 0 0 0 0 -2.2652 1.9188 -0.2278 C 0 0 0 0 0 0 -4.3636 5.4240 -0.2490 S 0 0 0 0 0 0 -5.9337 4.5473 -0.5591 C 0 0 0 0 0 0 -7.1613 5.4447 -0.7344 C 0 0 0 0 0 0 -8.1883 4.9388 -1.1785 O 0 0 0 0 0 0 -7.0128 6.7310 -0.3729 N 0 0 0 0 0 0 -7.9073 7.7335 -0.4070 C 0 0 0 0 0 0 -9.0743 7.6406 -0.7841 O 0 0 0 0 0 0 -7.3750 9.0864 0.0767 C 0 0 0 0 0 0 -8.4151 10.2158 -0.0025 C 0 0 0 0 0 0 -7.7185 11.7907 0.5754 S 0 0 0 0 0 0 -8.9727 13.0339 0.4570 C 0 0 0 0 0 0 -10.2665 12.7390 -0.0256 C 0 0 0 0 0 0 -11.2378 13.7569 -0.1048 C 0 0 0 0 0 0 -10.9213 15.0694 0.2966 C 0 0 0 0 0 0 -9.6313 15.3648 0.7780 C 0 0 0 0 0 0 -8.6598 14.3478 0.8574 C 0 0 0 0 0 0 2.3627 0.0335 0.6481 H 0 0 0 0 0 0 1.5816 -1.5067 0.2838 H 0 0 0 0 0 0 1.9867 -0.4015 -1.0311 H 0 0 0 0 0 0 1.0762 1.9109 -0.4899 H 0 0 0 0 0 0 0.3504 4.1250 -0.2278 H 0 0 0 0 0 0 -1.5157 5.7383 -0.2433 H 0 0 0 0 0 0 -4.3380 2.4669 -0.2407 H 0 0 0 0 0 0 -2.5074 0.8663 -0.2379 H 0 0 0 0 0 0 -5.8274 3.9438 -1.4614 H 0 0 0 0 0 0 -6.1329 3.8622 0.2652 H 0 0 0 0 0 0 -6.0922 6.9597 -0.0395 H 0 0 0 0 0 0 -7.0351 8.9798 1.1072 H 0 0 0 0 0 0 -6.5050 9.3545 -0.5234 H 0 0 0 0 0 0 -8.7604 10.3363 -1.0305 H 0 0 0 0 0 0 -9.2853 9.9675 0.6071 H 0 0 0 0 0 0 -10.5346 11.7425 -0.3391 H 0 0 0 0 0 0 -12.2271 13.5289 -0.4742 H 0 0 0 0 0 0 -11.6677 15.8486 0.2351 H 0 0 0 0 0 0 -9.3857 16.3706 1.0866 H 0 0 0 0 0 0 -7.6707 14.5755 1.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03417215 > -25.286 > 7.36918e-05 > 1 > ZINC03417215-3514 $$$$ ZINC03418746 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8300 12.6940 9.2482 C 0 0 0 0 0 0 -4.0203 11.4457 9.5316 C 0 0 0 0 0 0 -4.2453 10.2709 8.7873 C 0 0 0 0 0 0 -3.4934 9.1101 9.0540 C 0 0 0 0 0 0 -2.5076 9.1043 10.0675 C 0 0 0 0 0 0 -2.2923 10.2872 10.8104 C 0 0 0 0 0 0 -3.0421 11.4500 10.5454 C 0 0 0 0 0 0 -1.7259 7.8915 10.3543 C 0 0 0 0 0 0 -0.9313 7.6306 11.4483 C 0 0 0 0 0 0 -0.1763 6.0605 11.3865 S 0 0 0 0 0 0 -0.9769 5.7966 9.8442 C 0 0 0 0 0 0 -1.7337 6.8188 9.4490 N 0 0 0 0 0 0 -0.9038 4.6624 9.0143 N 0 0 0 0 0 0 -0.1982 3.5362 9.1956 C 0 0 0 0 0 0 0.5084 3.3109 10.1753 O 0 0 0 0 0 0 -0.3147 2.4774 8.0968 C 0 0 0 0 0 0 -0.8622 3.0604 6.9175 O 0 0 0 0 0 0 -1.0851 2.2912 5.8394 C 0 0 0 0 0 0 -0.8552 1.0820 5.8119 O 0 0 0 0 0 0 -1.6476 3.0554 4.6891 C 0 0 0 0 0 0 -2.0071 2.3624 3.5110 C 0 0 0 0 0 0 -2.5442 3.0534 2.4072 C 0 0 0 0 0 0 -2.7309 4.4500 2.4630 C 0 0 0 0 0 0 -2.3703 5.1488 3.6329 C 0 0 0 0 0 0 -1.8336 4.4589 4.7381 C 0 0 0 0 0 0 -3.2980 5.2030 1.2718 C 0 0 0 0 0 0 -4.2858 4.4747 0.5705 O 0 0 0 0 0 0 -4.2530 13.5919 9.4710 H 0 0 0 0 0 0 -5.1257 12.7368 8.1996 H 0 0 0 0 0 0 -5.7320 12.7039 9.8605 H 0 0 0 0 0 0 -4.9955 10.2523 8.0099 H 0 0 0 0 0 0 -3.6815 8.2175 8.4755 H 0 0 0 0 0 0 -1.5442 10.3157 11.5874 H 0 0 0 0 0 0 -2.8618 12.3445 11.1242 H 0 0 0 0 0 0 -0.7462 8.2677 12.2980 H 0 0 0 0 0 0 -1.4365 4.7088 8.1607 H 0 0 0 0 0 0 -0.9493 1.6663 8.4587 H 0 0 0 0 0 0 0.6745 2.0631 7.8931 H 0 0 0 0 0 0 -1.8751 1.2910 3.4485 H 0 0 0 0 0 0 -2.8187 2.5090 1.5147 H 0 0 0 0 0 0 -2.5039 6.2195 3.6873 H 0 0 0 0 0 0 -1.5656 5.0257 5.6174 H 0 0 0 0 0 0 -2.4815 5.4463 0.5908 H 0 0 0 0 0 0 -3.7316 6.1471 1.6045 H 0 0 0 0 0 0 -4.6008 5.0026 -0.1470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03418746 > -23.5067 > 8.10434e-05 > 1 > ZINC03418746-3515 $$$$ ZINC03418883 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.2700 4.6385 7.5663 C 0 0 0 0 0 0 -0.2526 4.8131 7.4297 C 0 0 1 0 0 0 -0.7182 4.2609 8.2489 H 0 0 0 0 0 0 -0.6944 6.2899 7.5268 C 0 0 0 0 0 0 0.1457 7.1877 7.4816 O 0 0 0 0 0 0 -2.0124 6.5059 7.6640 N 0 0 0 0 0 0 -2.7328 7.7278 7.7193 C 0 0 0 0 0 0 -2.1583 8.9661 8.0944 C 0 0 0 0 0 0 -2.9499 10.1282 8.1361 C 0 0 0 0 0 0 -4.3161 10.0599 7.8115 C 0 0 0 0 0 0 -4.8959 8.8293 7.4492 C 0 0 0 0 0 0 -4.1082 7.6523 7.4039 C 0 0 0 0 0 0 -4.6013 6.4091 7.0643 O 0 0 0 0 0 0 -5.9592 6.3061 6.6634 C 0 0 0 0 0 0 -2.2497 11.6370 8.5919 Cl 0 0 0 0 0 0 -0.6350 4.2629 6.1675 O 0 0 0 0 0 0 -1.8875 3.8048 5.9456 C 0 0 0 0 0 0 -2.7718 3.8183 6.8047 O 0 0 0 0 0 0 -2.0901 3.2986 4.5589 C 0 0 0 0 0 0 -3.3558 2.7921 4.1866 C 0 0 0 0 0 0 -3.5798 2.3084 2.8826 C 0 0 0 0 0 0 -2.5402 2.3216 1.9293 C 0 0 0 0 0 0 -1.2763 2.8287 2.2938 C 0 0 0 0 0 0 -1.0509 3.3130 3.5977 C 0 0 0 0 0 0 -2.7715 1.8138 0.5158 C 0 0 0 0 0 0 -3.7377 0.7845 0.4373 O 0 0 0 0 0 0 1.8002 5.1453 6.7589 H 0 0 0 0 0 0 1.6298 5.0523 8.5089 H 0 0 0 0 0 0 1.5474 3.5851 7.5382 H 0 0 0 0 0 0 -2.5995 5.6812 7.5872 H 0 0 0 0 0 0 -1.1153 9.0474 8.3598 H 0 0 0 0 0 0 -4.9203 10.9546 7.8457 H 0 0 0 0 0 0 -5.9484 8.8155 7.2130 H 0 0 0 0 0 0 -6.1755 5.2717 6.3960 H 0 0 0 0 0 0 -6.6359 6.5862 7.4716 H 0 0 0 0 0 0 -6.1649 6.9226 5.7873 H 0 0 0 0 0 0 -4.1653 2.7705 4.9030 H 0 0 0 0 0 0 -4.5529 1.9222 2.6143 H 0 0 0 0 0 0 -0.4720 2.8487 1.5729 H 0 0 0 0 0 0 -0.0714 3.6954 3.8470 H 0 0 0 0 0 0 -1.8326 1.4415 0.1036 H 0 0 0 0 0 0 -3.0880 2.6501 -0.1088 H 0 0 0 0 0 0 -3.8115 0.5059 -0.4626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03418883 > 2_S_16_4_1_3 > -10.4411 > 0.000134871 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03418883-3516 $$$$ ZINC03418885 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.9823 8.5794 3.9487 C 0 0 0 0 0 0 -2.8843 7.6199 4.7382 C 0 0 2 0 0 0 -3.9212 7.8592 4.4928 H 0 0 0 0 0 0 -2.6933 7.8078 6.2579 C 0 0 0 0 0 0 -3.1190 8.8239 6.8022 O 0 0 0 0 0 0 -2.0210 6.8336 6.8912 N 0 0 0 0 0 0 -1.7802 6.6076 8.2679 C 0 0 0 0 0 0 -1.9509 7.5805 9.2805 C 0 0 0 0 0 0 -1.6788 7.2519 10.6214 C 0 0 0 0 0 0 -1.2350 5.9588 10.9534 C 0 0 0 0 0 0 -1.0590 4.9897 9.9469 C 0 0 0 0 0 0 -1.3298 5.3091 8.5940 C 0 0 0 0 0 0 -1.1823 4.4230 7.5449 O 0 0 0 0 0 0 -0.8683 3.0695 7.8406 C 0 0 0 0 0 0 -1.8838 8.4334 11.8609 Cl 0 0 0 0 0 0 -2.5685 6.2773 4.3536 O 0 0 0 0 0 0 -3.4713 5.2766 4.5047 C 0 0 0 0 0 0 -4.6482 5.4614 4.8125 O 0 0 0 0 0 0 -2.8670 3.9261 4.3255 C 0 0 0 0 0 0 -3.6659 2.7792 4.5356 C 0 0 0 0 0 0 -3.1130 1.4882 4.4243 C 0 0 0 0 0 0 -1.7507 1.3260 4.1012 C 0 0 0 0 0 0 -0.9503 2.4643 3.8786 C 0 0 0 0 0 0 -1.5021 3.7555 3.9887 C 0 0 0 0 0 0 -1.1459 -0.0606 3.9921 C 0 0 0 0 0 0 0.0386 -0.1947 4.7506 O 0 0 0 0 0 0 -2.1926 9.6173 4.2107 H 0 0 0 0 0 0 -0.9276 8.3919 4.1524 H 0 0 0 0 0 0 -2.1420 8.4707 2.8762 H 0 0 0 0 0 0 -1.7329 6.0662 6.2999 H 0 0 0 0 0 0 -2.2845 8.5815 9.0534 H 0 0 0 0 0 0 -1.0270 5.7127 11.9843 H 0 0 0 0 0 0 -0.7130 4.0101 10.2378 H 0 0 0 0 0 0 0.1162 2.9805 8.3012 H 0 0 0 0 0 0 -1.6166 2.6195 8.4943 H 0 0 0 0 0 0 -0.8518 2.4926 6.9156 H 0 0 0 0 0 0 -4.7095 2.8867 4.7981 H 0 0 0 0 0 0 -3.7388 0.6250 4.5980 H 0 0 0 0 0 0 0.0959 2.3428 3.6362 H 0 0 0 0 0 0 -0.8580 4.6068 3.8233 H 0 0 0 0 0 0 -0.9271 -0.2670 2.9436 H 0 0 0 0 0 0 -1.8642 -0.8119 4.3230 H 0 0 0 0 0 0 0.3697 -1.0732 4.6414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03418885 > 2_R_16_4_1_3 > -10.4438 > 9.79447e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03418885-3517 $$$$ ZINC03419240 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.9856 3.2376 1.1581 C 0 0 0 0 0 0 4.4512 3.1479 0.7604 C 0 0 0 0 0 0 5.4426 3.4513 1.7177 C 0 0 0 0 0 0 6.8065 3.3664 1.3834 C 0 0 0 0 0 0 7.1882 2.9797 0.0867 C 0 0 0 0 0 0 6.2073 2.6757 -0.8757 C 0 0 0 0 0 0 4.8329 2.7488 -0.5450 C 0 0 0 0 0 0 3.8057 2.4790 -1.4862 N 0 0 0 0 0 0 3.8146 1.6676 -2.5596 C 0 0 0 0 0 0 4.8079 1.0775 -2.9775 O 0 0 0 0 0 0 2.4802 1.5223 -3.3107 C 0 0 0 0 0 0 1.3747 1.8748 -2.4747 O 0 0 0 0 0 0 0.9148 1.0139 -1.5379 C 0 0 0 0 0 0 1.3286 -0.1371 -1.4102 O 0 0 0 0 0 0 -0.0944 1.6358 -0.6355 C 0 0 0 0 0 0 -0.6040 2.9372 -0.8646 C 0 0 0 0 0 0 -1.5350 3.5077 0.0260 C 0 0 0 0 0 0 -1.9686 2.7886 1.1582 C 0 0 0 0 0 0 -1.4685 1.4912 1.3884 C 0 0 0 0 0 0 -0.5401 0.9184 0.4974 C 0 0 0 0 0 0 -2.9735 3.3994 2.1176 C 0 0 0 0 0 0 -2.5960 3.2483 3.4704 O 0 0 0 0 0 0 8.2635 3.8194 2.8124 I 0 0 0 0 0 0 2.5000 2.2672 1.0480 H 0 0 0 0 0 0 2.8725 3.5452 2.1980 H 0 0 0 0 0 0 2.4586 3.9638 0.5388 H 0 0 0 0 0 0 5.1650 3.7491 2.7182 H 0 0 0 0 0 0 8.2349 2.9177 -0.1717 H 0 0 0 0 0 0 6.5313 2.3935 -1.8664 H 0 0 0 0 0 0 2.8972 2.8501 -1.2581 H 0 0 0 0 0 0 2.3786 0.5097 -3.7063 H 0 0 0 0 0 0 2.4945 2.1937 -4.1690 H 0 0 0 0 0 0 -0.2912 3.5133 -1.7234 H 0 0 0 0 0 0 -1.9138 4.5017 -0.1631 H 0 0 0 0 0 0 -1.7943 0.9375 2.2576 H 0 0 0 0 0 0 -0.1631 -0.0757 0.6955 H 0 0 0 0 0 0 -3.0993 4.4617 1.9041 H 0 0 0 0 0 0 -3.9424 2.9238 1.9600 H 0 0 0 0 0 0 -3.2595 3.6403 4.0175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03419240 > -8.72967 > 0.000133495 > 1 > ZINC03419240-3518 $$$$ ZINC03420848 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2199 8.7930 -4.3123 C 0 0 0 0 0 0 -1.5685 9.8950 -3.3254 C 0 0 0 0 0 0 -1.2796 11.2349 -3.6614 C 0 0 0 0 0 0 -1.5880 12.2767 -2.7672 C 0 0 0 0 0 0 -2.1913 11.9827 -1.5312 C 0 0 0 0 0 0 -2.4833 10.6488 -1.1906 C 0 0 0 0 0 0 -2.1689 9.5943 -2.0772 C 0 0 0 0 0 0 -2.4650 8.3131 -1.7774 N 0 0 0 0 0 0 -2.3694 7.5274 -0.6545 C 0 0 0 0 0 0 -2.6094 6.2529 -0.8903 N 0 0 0 0 0 0 -2.5093 5.5146 0.2107 C 0 0 0 0 0 0 -2.2049 5.9231 1.4388 N 0 0 0 0 0 0 -1.9899 7.2182 1.4773 C 0 0 0 0 0 0 -2.0574 8.0957 0.5011 N 0 0 0 0 0 0 -1.6645 7.7148 2.6982 N 0 0 0 0 0 0 -2.7045 4.0288 0.0385 C 0 0 0 0 0 0 -1.4571 3.3650 -0.0377 O 0 0 0 0 0 0 -1.4354 2.0323 -0.0331 C 0 0 0 0 0 0 -2.4560 1.3465 0.0424 O 0 0 0 0 0 0 -0.0411 1.4945 -0.0999 C 0 0 0 0 0 0 0.9890 2.2244 0.5462 C 0 0 0 0 0 0 2.3205 1.7675 0.5404 C 0 0 0 0 0 0 2.6473 0.5695 -0.1169 C 0 0 0 0 0 0 1.6415 -0.1640 -0.7705 C 0 0 0 0 0 0 0.3053 0.2857 -0.7703 C 0 0 0 0 0 0 -0.8649 -0.6898 -1.6712 S 0 0 0 0 0 0 -1.4970 -1.8741 -0.4552 C 0 0 0 0 0 0 -2.1255 8.3037 -4.6710 H 0 0 0 0 0 0 -0.6845 9.1862 -5.1766 H 0 0 0 0 0 0 -0.5832 8.0453 -3.8381 H 0 0 0 0 0 0 -0.8179 11.4720 -4.6087 H 0 0 0 0 0 0 -1.3633 13.3005 -3.0298 H 0 0 0 0 0 0 -2.4327 12.7785 -0.8423 H 0 0 0 0 0 0 -2.9531 10.4428 -0.2400 H 0 0 0 0 0 0 -2.5989 7.7368 -2.5890 H 0 0 0 0 0 0 -1.6987 8.7144 2.8088 H 0 0 0 0 0 0 -1.8254 7.1239 3.4958 H 0 0 0 0 0 0 -3.2833 3.8333 -0.8654 H 0 0 0 0 0 0 -3.2834 3.6520 0.8834 H 0 0 0 0 0 0 0.7637 3.1444 1.0676 H 0 0 0 0 0 0 3.0902 2.3369 1.0421 H 0 0 0 0 0 0 3.6680 0.2158 -0.1263 H 0 0 0 0 0 0 1.8977 -1.0776 -1.2871 H 0 0 0 0 0 0 -2.2364 -2.5289 -0.9158 H 0 0 0 0 0 0 -0.6851 -2.4864 -0.0631 H 0 0 0 0 0 0 -1.9696 -1.3506 0.3761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03420848 > -214.951 > 9.08731e-05 > 1 > ZINC03420848-3519 $$$$ ZINC03421174 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5354 0.3661 -0.7853 C 0 0 0 0 0 0 -0.2812 1.6125 0.0514 C 0 0 0 0 0 0 0.1085 1.4888 1.2088 O 0 0 0 0 0 0 -0.4907 2.7867 -0.5683 N 0 0 0 0 0 0 -0.3533 4.1055 -0.0557 C 0 0 0 0 0 0 -0.4097 4.4190 1.3227 C 0 0 0 0 0 0 -0.2905 5.7528 1.7578 C 0 0 0 0 0 0 -0.1242 6.8000 0.8214 C 0 0 0 0 0 0 -0.0682 6.4851 -0.5520 C 0 0 0 0 0 0 -0.1913 5.1519 -0.9870 C 0 0 0 0 0 0 0.0251 8.1658 1.1827 N 0 0 0 0 0 0 -0.2813 8.7942 2.3326 C 0 0 0 0 0 0 -0.7952 8.2518 3.3076 O 0 0 0 0 0 0 0.0148 10.2951 2.3857 C 0 0 0 0 0 0 0.9165 10.6480 1.3404 O 0 0 0 0 0 0 1.2564 11.9362 1.1632 C 0 0 0 0 0 0 0.8300 12.8500 1.8686 O 0 0 0 0 0 0 2.2186 12.1013 0.0338 C 0 0 0 0 0 0 3.2348 11.1261 -0.1252 C 0 0 0 0 0 0 4.1863 11.2295 -1.1576 C 0 0 0 0 0 0 4.1339 12.3116 -2.0528 C 0 0 0 0 0 0 3.1271 13.2839 -1.9153 C 0 0 0 0 0 0 2.1703 13.1884 -0.8844 C 0 0 0 0 0 0 0.9116 14.4310 -0.8380 S 0 0 0 0 0 0 1.5935 15.7277 0.2274 C 0 0 0 0 0 0 -0.3718 -0.5308 -0.1868 H 0 0 0 0 0 0 -1.5635 0.3487 -1.1465 H 0 0 0 0 0 0 0.1418 0.3321 -1.6384 H 0 0 0 0 0 0 -0.7351 2.7210 -1.5426 H 0 0 0 0 0 0 -0.5498 3.6514 2.0693 H 0 0 0 0 0 0 -0.3246 5.9430 2.8200 H 0 0 0 0 0 0 0.0626 7.2649 -1.2880 H 0 0 0 0 0 0 -0.1509 4.9418 -2.0456 H 0 0 0 0 0 0 0.3910 8.7818 0.4724 H 0 0 0 0 0 0 -0.9262 10.8396 2.2876 H 0 0 0 0 0 0 0.4447 10.5418 3.3582 H 0 0 0 0 0 0 3.3035 10.2929 0.5600 H 0 0 0 0 0 0 4.9592 10.4807 -1.2597 H 0 0 0 0 0 0 4.8614 12.3954 -2.8472 H 0 0 0 0 0 0 3.0810 14.1076 -2.6129 H 0 0 0 0 0 0 0.8834 16.5490 0.3232 H 0 0 0 0 0 0 1.8013 15.3339 1.2224 H 0 0 0 0 0 0 2.5211 16.1165 -0.1924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03421174 > -1.02545 > 7.09226e-05 > 1 > ZINC03421174-3520 $$$$ ZINC03421392 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2341 0.8799 -0.3183 C 0 0 0 0 0 0 1.1017 -0.6315 -0.4038 C 0 0 0 0 0 0 1.6241 -1.4268 0.6367 C 0 0 0 0 0 0 1.5166 -2.8287 0.5854 C 0 0 0 0 0 0 0.8824 -3.4535 -0.5116 C 0 0 0 0 0 0 0.3726 -2.6578 -1.5588 C 0 0 0 0 0 0 0.4608 -1.2465 -1.5070 C 0 0 0 0 0 0 -0.0283 -0.4166 -2.5510 N 0 0 0 0 0 0 -1.0236 -0.6410 -3.4223 C 0 0 0 0 0 0 -1.7165 -1.6566 -3.4595 O 0 0 0 0 0 0 -1.2660 0.4690 -4.3648 C 0 0 0 0 0 0 -2.1755 0.5910 -5.3795 C 0 0 0 0 0 0 -1.9686 1.8725 -5.9630 C 0 0 0 0 0 0 -0.9457 2.4440 -5.2611 C 0 0 0 0 0 0 -0.5060 1.6042 -4.2828 O 0 0 0 0 0 0 0.7843 -4.9483 -0.5988 C 0 0 0 0 0 0 0.8968 -5.5183 -1.6820 O 0 0 0 0 0 0 0.5126 -5.5495 0.5695 N 0 0 0 0 0 0 0.3730 -6.9232 0.8983 C 0 0 0 0 0 0 0.4650 -7.9824 -0.0368 C 0 0 0 0 0 0 0.3109 -9.3198 0.3807 C 0 0 0 0 0 0 0.0637 -9.6001 1.7412 C 0 0 0 0 0 0 -0.0282 -8.5491 2.6721 C 0 0 0 0 0 0 0.1251 -7.2026 2.2605 C 0 0 0 0 0 0 0.0503 -6.1214 3.1180 O 0 0 0 0 0 0 -0.2325 -6.3692 4.4880 C 0 0 0 0 0 0 -0.1296 -11.2265 2.2913 Cl 0 0 0 0 0 0 0.4110 -10.4431 -0.6353 C 0 0 0 0 0 0 1.8562 1.2546 -1.1314 H 0 0 0 0 0 0 0.2536 1.3533 -0.3803 H 0 0 0 0 0 0 1.6921 1.1871 0.6222 H 0 0 0 0 0 0 2.1177 -0.9657 1.4801 H 0 0 0 0 0 0 1.9423 -3.4183 1.3850 H 0 0 0 0 0 0 -0.0827 -3.1544 -2.4046 H 0 0 0 0 0 0 0.3717 0.5051 -2.6227 H 0 0 0 0 0 0 -2.8984 -0.1627 -5.6582 H 0 0 0 0 0 0 -2.5008 2.3180 -6.7912 H 0 0 0 0 0 0 -0.4330 3.3936 -5.3232 H 0 0 0 0 0 0 0.3917 -4.9272 1.3537 H 0 0 0 0 0 0 0.6514 -7.7917 -1.0823 H 0 0 0 0 0 0 -0.2175 -8.8084 3.7016 H 0 0 0 0 0 0 -1.1980 -6.8614 4.6139 H 0 0 0 0 0 0 0.5463 -6.9753 4.9529 H 0 0 0 0 0 0 -0.2748 -5.4211 5.0241 H 0 0 0 0 0 0 -0.5184 -11.0126 -0.6635 H 0 0 0 0 0 0 0.6030 -10.0616 -1.6385 H 0 0 0 0 0 0 1.2223 -11.1220 -0.3715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03421392 > 1.33111 > 5.67587e-05 > 1 > ZINC03421392-3521 $$$$ ZINC03421431 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.6127 7.9990 2.2202 C 0 0 0 0 0 0 6.1714 7.5330 2.2504 C 0 0 0 0 0 0 5.1299 8.4418 1.9784 C 0 0 0 0 0 0 3.7829 8.0221 1.9988 C 0 0 0 0 0 0 3.4802 6.6599 2.2697 C 0 0 0 0 0 0 4.5264 5.7579 2.5709 C 0 0 0 0 0 0 5.8647 6.1919 2.5522 C 0 0 0 0 0 0 4.1824 4.1100 2.9692 Cl 0 0 0 0 0 0 2.1522 6.1661 2.3208 N 0 0 0 0 0 0 1.2885 6.1220 1.2974 C 0 0 0 0 0 0 1.5121 6.6211 0.1942 O 0 0 0 0 0 0 -0.0410 5.4151 1.5725 C 0 0 0 0 0 0 -1.0286 5.7608 0.5503 N 0 0 0 0 0 0 -1.8498 6.8071 0.6353 C 0 0 0 0 0 0 -1.8803 7.6500 1.5317 O 0 0 0 0 0 0 -2.7927 6.7917 -0.5633 C 0 0 2 0 0 0 -2.3311 5.5576 -1.1745 N 0 0 0 0 0 0 -1.3345 4.9847 -0.4952 C 0 0 0 0 0 0 -0.8181 3.9103 -0.7858 O 0 0 0 0 0 0 -2.5269 7.9996 -1.4842 C 0 0 0 0 0 0 -4.2688 6.6920 -0.1083 C 0 0 0 0 0 0 -5.2691 6.3690 -1.2323 C 0 0 0 0 0 0 -6.6886 6.2710 -0.7099 C 0 0 0 0 0 0 -7.2070 5.0263 -0.2951 C 0 0 0 0 0 0 -8.5242 4.9375 0.1958 C 0 0 0 0 0 0 -9.3265 6.0922 0.2750 C 0 0 0 0 0 0 -8.8107 7.3365 -0.1361 C 0 0 0 0 0 0 -7.4937 7.4263 -0.6272 C 0 0 0 0 0 0 2.6995 9.0586 1.7452 C 0 0 0 0 0 0 7.9965 7.9670 1.2001 H 0 0 0 0 0 0 7.6970 9.0226 2.5866 H 0 0 0 0 0 0 8.2443 7.3662 2.8444 H 0 0 0 0 0 0 5.3659 9.4731 1.7568 H 0 0 0 0 0 0 6.6530 5.4870 2.7711 H 0 0 0 0 0 0 1.9299 5.5922 3.1184 H 0 0 0 0 0 0 -0.4097 5.6950 2.5608 H 0 0 0 0 0 0 0.1327 4.3380 1.5963 H 0 0 0 0 0 0 -2.7203 5.1553 -2.0112 H 0 0 0 0 0 0 -3.0152 7.8878 -2.4518 H 0 0 0 0 0 0 -1.4599 8.1341 -1.6727 H 0 0 0 0 0 0 -2.8920 8.9229 -1.0322 H 0 0 0 0 0 0 -4.3630 5.9321 0.6701 H 0 0 0 0 0 0 -4.5585 7.6306 0.3679 H 0 0 0 0 0 0 -5.2335 7.1350 -2.0073 H 0 0 0 0 0 0 -5.0095 5.4285 -1.7191 H 0 0 0 0 0 0 -6.5976 4.1357 -0.3496 H 0 0 0 0 0 0 -8.9192 3.9831 0.5126 H 0 0 0 0 0 0 -10.3367 6.0238 0.6521 H 0 0 0 0 0 0 -9.4252 8.2229 -0.0735 H 0 0 0 0 0 0 -7.1044 8.3854 -0.9374 H 0 0 0 0 0 0 1.8147 8.8684 2.3527 H 0 0 0 0 0 0 3.0517 10.0616 1.9859 H 0 0 0 0 0 0 2.4060 9.0484 0.6953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03421431 > 16_S_17_14_21_20 > -34.1253 > 7.31211e-05 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03421431-3522 $$$$ ZINC03421434 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.5676 5.7450 5.2567 C 0 0 0 0 0 0 -3.5894 5.0272 4.3495 C 0 0 0 0 0 0 -2.3066 5.5655 4.1273 C 0 0 0 0 0 0 -1.3853 4.9091 3.2840 C 0 0 0 0 0 0 -1.7512 3.6783 2.6742 C 0 0 0 0 0 0 -3.0510 3.1590 2.8730 C 0 0 0 0 0 0 -3.9612 3.8274 3.7124 C 0 0 0 0 0 0 -3.5469 1.6995 2.0881 Cl 0 0 0 0 0 0 -0.8858 2.9672 1.8050 N 0 0 0 0 0 0 0.2898 2.4181 2.1395 C 0 0 0 0 0 0 0.8226 2.5646 3.2399 O 0 0 0 0 0 0 0.9741 1.5845 1.0533 C 0 0 0 0 0 0 2.3911 1.3983 1.3653 N 0 0 0 0 0 0 2.9076 0.2871 1.8900 C 0 0 0 0 0 0 2.2988 -0.7300 2.2193 O 0 0 0 0 0 0 4.4217 0.4482 1.9858 C 0 0 1 0 0 0 4.5324 1.7596 1.3707 N 0 0 0 0 0 0 3.3489 2.2617 1.0114 C 0 0 0 0 0 0 3.1867 3.3345 0.4370 O 0 0 0 0 0 0 4.8750 0.4869 3.4591 C 0 0 0 0 0 0 5.1501 -0.6385 1.1583 C 0 0 0 0 0 0 6.6545 -0.3892 0.9501 C 0 0 0 0 0 0 7.2949 -1.4808 0.1158 C 0 0 0 0 0 0 7.7898 -2.6471 0.7360 C 0 0 0 0 0 0 8.3795 -3.6642 -0.0394 C 0 0 0 0 0 0 8.4753 -3.5194 -1.4370 C 0 0 0 0 0 0 7.9799 -2.3572 -2.0593 C 0 0 0 0 0 0 7.3898 -1.3396 -1.2846 C 0 0 0 0 0 0 -0.0327 5.5620 3.0451 C 0 0 0 0 0 0 -5.1150 6.5033 4.6963 H 0 0 0 0 0 0 -5.2879 5.0482 5.6865 H 0 0 0 0 0 0 -4.0451 6.2354 6.0787 H 0 0 0 0 0 0 -2.0282 6.4949 4.6038 H 0 0 0 0 0 0 -4.9468 3.4120 3.8623 H 0 0 0 0 0 0 -1.2977 2.6502 0.9419 H 0 0 0 0 0 0 0.8663 2.0778 0.0859 H 0 0 0 0 0 0 0.4626 0.6239 0.9745 H 0 0 0 0 0 0 5.4009 2.2446 1.2167 H 0 0 0 0 0 0 4.8114 -0.5032 3.9128 H 0 0 0 0 0 0 5.9034 0.8327 3.5592 H 0 0 0 0 0 0 4.2484 1.1534 4.0551 H 0 0 0 0 0 0 5.0128 -1.6067 1.6434 H 0 0 0 0 0 0 4.6746 -0.7358 0.1803 H 0 0 0 0 0 0 6.8207 0.5699 0.4591 H 0 0 0 0 0 0 7.1691 -0.3355 1.9098 H 0 0 0 0 0 0 7.7167 -2.7675 1.8074 H 0 0 0 0 0 0 8.7572 -4.5567 0.4381 H 0 0 0 0 0 0 8.9271 -4.3003 -2.0315 H 0 0 0 0 0 0 8.0515 -2.2470 -3.1316 H 0 0 0 0 0 0 7.0095 -0.4528 -1.7708 H 0 0 0 0 0 0 0.3128 5.4030 2.0236 H 0 0 0 0 0 0 -0.0818 6.6384 3.2095 H 0 0 0 0 0 0 0.7104 5.1511 3.7287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03421434 > 16_R_17_14_21_20 > -34.1319 > 6.22786e-05 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03421434-3523 $$$$ ZINC03421539 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.2202 2.1016 1.0761 C 0 0 0 0 0 0 -0.2311 1.5279 0.0419 C 0 0 1 0 0 0 -0.5314 2.0279 -1.3729 C 0 0 0 0 0 0 -1.6246 1.9312 -1.9342 O 0 0 0 0 0 0 0.5557 2.6301 -1.8563 N 0 0 0 0 0 0 1.5038 2.7366 -0.9193 C 0 0 0 0 0 0 2.5779 3.3205 -1.0291 O 0 0 0 0 0 0 1.0699 2.1528 0.1990 N 0 0 0 0 0 0 0.6131 3.2939 -3.1595 C 0 0 0 0 0 0 1.1412 2.3406 -4.2353 C 0 0 0 0 0 0 1.6857 1.2866 -3.9107 O 0 0 0 0 0 0 0.9756 2.7533 -5.5014 N 0 0 0 0 0 0 1.3455 2.1289 -6.7256 C 0 0 0 0 0 0 1.7608 0.7783 -6.8352 C 0 0 0 0 0 0 2.0993 0.2369 -8.0908 C 0 0 0 0 0 0 2.0220 1.0325 -9.2489 C 0 0 0 0 0 0 1.6008 2.3716 -9.1501 C 0 0 0 0 0 0 1.2615 2.9169 -7.8969 C 0 0 0 0 0 0 0.7396 4.5639 -7.8095 Cl 0 0 0 0 0 0 -0.1828 -0.0089 0.0732 C 0 0 0 0 0 0 -1.3649 -0.7560 -0.1275 C 0 0 0 0 0 0 -1.3487 -2.1633 -0.0973 C 0 0 0 0 0 0 -0.1454 -2.8700 0.1375 C 0 0 0 0 0 0 1.0356 -2.1204 0.3399 C 0 0 0 0 0 0 1.0209 -0.7132 0.3101 C 0 0 0 0 0 0 -0.0838 -4.4078 0.1715 C 0 0 0 0 0 0 0.4315 -4.8729 1.5478 C 0 0 0 0 0 0 -1.4587 -5.0703 -0.0632 C 0 0 0 0 0 0 0.8719 -4.9084 -0.9293 C 0 0 0 0 0 0 -0.9443 1.8063 2.0885 H 0 0 0 0 0 0 -1.2504 3.1914 1.0425 H 0 0 0 0 0 0 -2.2364 1.7490 0.8971 H 0 0 0 0 0 0 1.6181 2.0981 1.0407 H 0 0 0 0 0 0 -0.3762 3.6554 -3.4451 H 0 0 0 0 0 0 1.2632 4.1693 -3.1168 H 0 0 0 0 0 0 0.5619 3.6665 -5.6148 H 0 0 0 0 0 0 1.8231 0.1313 -5.9735 H 0 0 0 0 0 0 2.4170 -0.7936 -8.1618 H 0 0 0 0 0 0 2.2819 0.6153 -10.2113 H 0 0 0 0 0 0 1.5360 2.9841 -10.0373 H 0 0 0 0 0 0 -2.3003 -0.2507 -0.3217 H 0 0 0 0 0 0 -2.2823 -2.6769 -0.2647 H 0 0 0 0 0 0 1.9744 -2.6235 0.5167 H 0 0 0 0 0 0 1.9545 -0.1936 0.4644 H 0 0 0 0 0 0 -0.2153 -4.5147 2.3497 H 0 0 0 0 0 0 0.4650 -5.9608 1.6145 H 0 0 0 0 0 0 1.4378 -4.5096 1.7548 H 0 0 0 0 0 0 -1.8703 -4.8086 -1.0389 H 0 0 0 0 0 0 -1.3849 -6.1578 -0.0320 H 0 0 0 0 0 0 -2.1818 -4.7790 0.6995 H 0 0 0 0 0 0 1.8894 -4.5446 -0.7877 H 0 0 0 0 0 0 0.9218 -5.9974 -0.9504 H 0 0 0 0 0 0 0.5427 -4.5756 -1.9145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03421539 > 2_R_8_3_20_1 > -39.9197 > 9.10853e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03421539-3524 $$$$ ZINC03424404 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.7069 3.7999 4.2154 C 0 0 0 0 0 0 -1.4766 2.4917 4.1499 C 0 0 0 0 0 0 -2.8720 2.4937 4.3590 C 0 0 0 0 0 0 -3.6034 1.2921 4.2935 C 0 0 0 0 0 0 -2.9446 0.0793 4.0170 C 0 0 0 0 0 0 -1.5529 0.0677 3.8071 C 0 0 0 0 0 0 -0.8170 1.2693 3.8723 C 0 0 0 0 0 0 0.5784 1.2293 3.6687 N 0 0 0 0 0 0 1.5230 0.9874 4.5882 C 0 0 0 0 0 0 2.7474 1.0314 4.0560 N 0 0 0 0 0 0 2.5640 1.3194 2.7067 N 0 0 0 0 0 0 1.2424 1.4292 2.5209 C 0 0 0 0 0 0 0.4447 1.7843 0.9901 S 0 0 0 0 0 0 1.9148 2.1971 -0.0080 C 0 0 0 0 0 0 1.6081 2.6047 -1.4484 C 0 0 0 0 0 0 2.4439 3.2557 -2.0713 O 0 0 0 0 0 0 0.4342 2.1845 -1.9519 N 0 0 0 0 0 0 -0.1226 2.3967 -3.1758 C 0 0 0 0 0 0 -1.2386 1.7522 -3.6801 C 0 0 0 0 0 0 -1.6244 2.2289 -4.9748 C 0 0 0 0 0 0 -0.7949 3.1993 -5.4652 C 0 0 0 0 0 0 0.4726 3.5717 -4.3398 S 0 0 0 0 0 0 -1.9942 0.6921 -2.9404 C 0 0 0 0 0 0 -2.0187 0.6034 -1.7174 O 0 0 0 0 0 0 -2.5894 -0.2207 -3.6992 N 0 0 0 0 0 0 1.2279 0.7097 6.0248 C 0 0 0 0 0 0 -0.2806 4.0363 3.2400 H 0 0 0 0 0 0 -1.3510 4.6286 4.5100 H 0 0 0 0 0 0 0.1063 3.7333 4.9385 H 0 0 0 0 0 0 -3.3913 3.4184 4.5660 H 0 0 0 0 0 0 -4.6726 1.3022 4.4505 H 0 0 0 0 0 0 -3.5071 -0.8414 3.9612 H 0 0 0 0 0 0 -1.0521 -0.8650 3.5901 H 0 0 0 0 0 0 2.5877 1.3396 -0.0339 H 0 0 0 0 0 0 2.4545 3.0125 0.4751 H 0 0 0 0 0 0 -0.1287 1.6377 -1.3086 H 0 0 0 0 0 0 -2.4923 1.8536 -5.4962 H 0 0 0 0 0 0 -0.8471 3.7290 -6.4056 H 0 0 0 0 0 0 -2.4962 -0.1817 -4.6998 H 0 0 0 0 0 0 -3.0785 -0.9693 -3.2365 H 0 0 0 0 0 0 0.6413 -0.2041 6.1168 H 0 0 0 0 0 0 2.1563 0.5860 6.5826 H 0 0 0 0 0 0 0.6673 1.5367 6.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03424404 > -15.4468 > 8.27696e-05 > 1 > ZINC03424404-3525 $$$$ ZINC03425444 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.5207 4.0607 4.2691 C 0 0 0 0 0 0 2.3533 4.0735 3.3229 C 0 0 0 0 0 0 1.0120 4.5160 3.5065 C 0 0 0 0 0 0 0.3814 4.3571 2.3024 C 0 0 0 0 0 0 1.3350 3.7937 1.4665 N 0 0 0 0 0 0 2.5243 3.6223 2.0933 N 0 0 0 0 0 0 1.2249 3.3993 0.0697 C 0 0 0 0 0 0 1.1967 1.8828 -0.0816 C 0 0 0 0 0 0 -0.0104 1.1907 0.1641 C 0 0 0 0 0 0 -0.0712 -0.2105 0.0408 C 0 0 0 0 0 0 1.0775 -0.9329 -0.3305 C 0 0 0 0 0 0 2.2838 -0.2510 -0.5782 C 0 0 0 0 0 0 2.3511 1.1511 -0.4568 C 0 0 0 0 0 0 3.8588 1.9295 -0.7868 Cl 0 0 0 0 0 0 -1.0121 4.6731 1.8530 C 0 0 0 0 0 0 0.4223 5.1119 4.7489 C 0 0 0 0 0 0 -0.3891 6.0331 4.6749 O 0 0 0 0 0 0 0.7898 4.4996 5.8864 N 0 0 0 0 0 0 0.4492 4.8146 7.2305 C 0 0 0 0 0 0 0.6579 3.8143 8.2021 C 0 0 0 0 0 0 0.3538 4.0614 9.5533 C 0 0 0 0 0 0 -0.1515 5.3134 9.9496 C 0 0 0 0 0 0 -0.3458 6.3379 8.9929 C 0 0 0 0 0 0 -0.0469 6.0774 7.6381 C 0 0 0 0 0 0 -0.8635 7.6256 9.3065 N 0 0 0 0 0 0 -0.9423 8.2473 10.4954 C 0 0 0 0 0 0 -0.5410 7.7852 11.5599 O 0 0 0 0 0 0 -1.5655 9.6362 10.4761 C 0 0 0 0 0 0 3.5323 4.9512 4.8975 H 0 0 0 0 0 0 3.4913 3.1855 4.9173 H 0 0 0 0 0 0 4.4669 4.0349 3.7270 H 0 0 0 0 0 0 2.0496 3.8467 -0.4840 H 0 0 0 0 0 0 0.3181 3.8235 -0.3595 H 0 0 0 0 0 0 -0.8974 1.7328 0.4543 H 0 0 0 0 0 0 -0.9983 -0.7313 0.2333 H 0 0 0 0 0 0 1.0356 -2.0082 -0.4249 H 0 0 0 0 0 0 3.1666 -0.8038 -0.8637 H 0 0 0 0 0 0 -1.4458 3.8461 1.2932 H 0 0 0 0 0 0 -1.6705 4.8697 2.6986 H 0 0 0 0 0 0 -1.0178 5.5576 1.2162 H 0 0 0 0 0 0 1.3530 3.6758 5.7542 H 0 0 0 0 0 0 1.0431 2.8444 7.9219 H 0 0 0 0 0 0 0.5046 3.2881 10.2923 H 0 0 0 0 0 0 -0.3864 5.4624 10.9931 H 0 0 0 0 0 0 -0.1919 6.8670 6.9168 H 0 0 0 0 0 0 -1.1791 8.1661 8.5170 H 0 0 0 0 0 0 -2.5809 9.5962 10.0820 H 0 0 0 0 0 0 -1.6099 10.0456 11.4859 H 0 0 0 0 0 0 -0.9729 10.3136 9.8616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03425444 > 7.30519 > 7.76118e-05 > 1 > ZINC03425444-3526 $$$$ ZINC03425611 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7137 0.4417 0.4277 C 0 0 0 0 0 0 2.4900 1.8157 0.6427 C 0 0 0 0 0 0 1.2081 2.3619 0.4500 C 0 0 0 0 0 0 0.1486 1.5333 0.0377 C 0 0 0 0 0 0 0.3693 0.1591 -0.1782 C 0 0 0 0 0 0 1.6492 -0.4018 0.0244 C 0 0 0 0 0 0 1.7995 -1.7921 -0.2323 N 0 0 0 0 0 0 2.7603 -2.6337 0.1895 C 0 0 0 0 0 0 3.6843 -2.3154 0.9334 O 0 0 0 0 0 0 2.6416 -4.0801 -0.2883 C 0 0 0 0 0 0 4.0081 -4.7110 -0.6388 C 0 0 1 0 0 0 4.7821 -4.4065 0.0671 H 0 0 0 0 0 0 3.9672 -6.2340 -0.6031 C 0 0 0 0 0 0 3.5473 -6.8579 0.3671 O 0 0 0 0 0 0 4.4137 -6.8241 -1.7131 N 0 0 0 0 0 0 4.8003 -6.0364 -2.7774 C 0 0 0 0 0 0 5.2232 -6.5983 -3.8598 N 0 0 0 0 0 0 5.5985 -5.7458 -4.8973 C 0 0 0 0 0 0 4.7394 -5.5732 -6.0025 C 0 0 0 0 0 0 5.1059 -4.7198 -7.0607 C 0 0 0 0 0 0 6.3364 -4.0375 -7.0294 C 0 0 0 0 0 0 7.2238 -4.2377 -5.9399 C 0 0 0 0 0 0 6.8473 -5.0842 -4.8797 C 0 0 0 0 0 0 8.4493 -3.6126 -5.8909 O 0 0 0 0 0 0 8.8856 -3.0780 -7.1355 C 0 0 0 0 0 0 7.7323 -2.3044 -7.7935 C 0 0 0 0 0 0 6.6580 -3.1961 -8.0699 O 0 0 0 0 0 0 4.5595 -4.3003 -2.3047 S 0 0 0 0 0 0 0.9362 4.0443 0.7122 Cl 0 0 0 0 0 0 3.7136 0.0607 0.5724 H 0 0 0 0 0 0 3.3052 2.4522 0.9538 H 0 0 0 0 0 0 -0.8341 1.9555 -0.1126 H 0 0 0 0 0 0 -0.4589 -0.4583 -0.4938 H 0 0 0 0 0 0 1.0602 -2.2141 -0.7704 H 0 0 0 0 0 0 2.1698 -4.6329 0.5256 H 0 0 0 0 0 0 1.9662 -4.1525 -1.1411 H 0 0 0 0 0 0 4.4431 -7.8282 -1.7789 H 0 0 0 0 0 0 3.7923 -6.0916 -6.0403 H 0 0 0 0 0 0 4.4393 -4.5819 -7.8987 H 0 0 0 0 0 0 7.5281 -5.2264 -4.0535 H 0 0 0 0 0 0 9.2324 -3.8838 -7.7841 H 0 0 0 0 0 0 9.7343 -2.4175 -6.9580 H 0 0 0 0 0 0 8.0632 -1.8502 -8.7275 H 0 0 0 0 0 0 7.3870 -1.4975 -7.1455 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03425611 > 11_S_28_13_10_12 > -17.0302 > 6.37867e-05 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC03425611-3527 $$$$ ZINC03425617 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.9600 0.6287 -4.6695 C 0 0 0 0 0 0 -1.4262 0.9334 -5.9633 C 0 0 0 0 0 0 -2.2486 2.0558 -6.1707 C 0 0 0 0 0 0 -2.6076 2.8714 -5.0823 C 0 0 0 0 0 0 -2.1428 2.5693 -3.7875 C 0 0 0 0 0 0 -1.3041 1.4479 -3.5722 C 0 0 0 0 0 0 -0.8118 1.0657 -2.2942 N 0 0 0 0 0 0 -0.6870 1.8045 -1.1772 C 0 0 0 0 0 0 -0.9615 2.9992 -1.1004 O 0 0 0 0 0 0 -0.1368 1.0781 0.0490 C 0 0 0 0 0 0 -0.8410 1.4956 1.3597 C 0 0 2 0 0 0 -1.0428 2.5674 1.3808 H 0 0 0 0 0 0 0.0038 1.1900 2.5907 C 0 0 0 0 0 0 1.1658 1.5699 2.7012 O 0 0 0 0 0 0 -0.6213 0.4709 3.5243 N 0 0 0 0 0 0 -1.9053 0.0314 3.2781 C 0 0 0 0 0 0 -2.5153 -0.6749 4.1695 N 0 0 0 0 0 0 -3.8026 -1.0980 3.8435 C 0 0 0 0 0 0 -4.9203 -0.3724 4.3066 C 0 0 0 0 0 0 -6.2239 -0.7947 3.9833 C 0 0 0 0 0 0 -6.4237 -1.9479 3.2017 C 0 0 0 0 0 0 -5.3047 -2.7041 2.7648 C 0 0 0 0 0 0 -4.0032 -2.2714 3.0830 C 0 0 0 0 0 0 -5.4627 -3.8541 2.0247 O 0 0 0 0 0 0 -6.7780 -4.3967 2.0583 C 0 0 0 0 0 0 -7.8020 -3.2737 1.8309 C 0 0 0 0 0 0 -7.7094 -2.3249 2.8875 O 0 0 0 0 0 0 -2.3903 0.6154 1.6293 S 0 0 0 0 0 0 -2.8197 2.4262 -7.7549 Cl 0 0 0 0 0 0 -0.3291 -0.2375 -4.5338 H 0 0 0 0 0 0 -1.1543 0.3068 -6.7999 H 0 0 0 0 0 0 -3.2436 3.7301 -5.2399 H 0 0 0 0 0 0 -2.4502 3.2101 -2.9746 H 0 0 0 0 0 0 -0.4702 0.1206 -2.2284 H 0 0 0 0 0 0 -0.1974 -0.0028 -0.0806 H 0 0 0 0 0 0 0.9254 1.3229 0.0987 H 0 0 0 0 0 0 -0.1509 0.2312 4.3816 H 0 0 0 0 0 0 -4.7818 0.5153 4.9069 H 0 0 0 0 0 0 -7.0758 -0.2290 4.3297 H 0 0 0 0 0 0 -3.1578 -2.8511 2.7436 H 0 0 0 0 0 0 -6.9508 -4.8914 3.0152 H 0 0 0 0 0 0 -6.8669 -5.1557 1.2810 H 0 0 0 0 0 0 -8.8133 -3.6798 1.8089 H 0 0 0 0 0 0 -7.6303 -2.7800 0.8733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03425617 > 11_R_28_13_10_12 > -17.1123 > 0.000123234 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC03425617-3528 $$$$ ZINC03425936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.5560 -3.5936 -0.5889 C 0 0 0 0 0 0 -10.5440 -2.4590 -0.3730 C 0 0 0 0 0 0 -11.9213 -2.7335 -0.5016 C 0 0 0 0 0 0 -12.8712 -1.7092 -0.3426 C 0 0 0 0 0 0 -12.4500 -0.3986 -0.0574 C 0 0 0 0 0 0 -11.0776 -0.1063 0.0805 C 0 0 0 0 0 0 -10.1186 -1.1404 -0.0588 C 0 0 0 0 0 0 -8.7444 -0.8068 0.0468 N 0 0 0 0 0 0 -7.9013 -1.2247 1.0031 C 0 0 0 0 0 0 -8.2091 -2.0254 1.8834 O 0 0 0 0 0 0 -6.4847 -0.6461 0.9481 C 0 0 0 0 0 0 -5.4684 -1.4511 1.7804 C 0 0 0 0 0 0 -4.0460 -0.8849 1.6846 C 0 0 0 0 0 0 -2.8755 -1.8557 2.6738 S 0 0 0 0 0 0 -1.3287 -0.9618 2.3549 C 0 0 0 0 0 0 -0.2890 -1.5776 3.0537 N 0 0 0 0 0 0 -0.4852 -2.3867 3.6179 H 0 0 0 0 0 0 0.9829 -1.1561 3.0254 C 0 0 0 0 0 0 1.8780 -1.7203 3.6518 O 0 0 0 0 0 0 1.2358 0.0530 2.1746 C 0 0 0 0 0 0 2.5250 0.6114 2.0478 C 0 0 0 0 0 0 2.7205 1.7478 1.2389 C 0 0 0 0 0 0 1.6290 2.3232 0.5592 C 0 0 0 0 0 0 0.3414 1.7652 0.6860 C 0 0 0 0 0 0 0.1353 0.6278 1.4933 C 0 0 0 0 0 0 -1.1568 0.0871 1.6059 N 0 0 0 0 0 0 -10.6536 1.3174 0.3987 C 0 0 0 0 0 0 -9.2121 -3.9796 0.3710 H 0 0 0 0 0 0 -10.0134 -4.4166 -1.1377 H 0 0 0 0 0 0 -8.6899 -3.2585 -1.1588 H 0 0 0 0 0 0 -12.2572 -3.7350 -0.7277 H 0 0 0 0 0 0 -13.9242 -1.9291 -0.4428 H 0 0 0 0 0 0 -13.1898 0.3799 0.0591 H 0 0 0 0 0 0 -8.4192 -0.0756 -0.5629 H 0 0 0 0 0 0 -6.5234 0.3834 1.3050 H 0 0 0 0 0 0 -6.1588 -0.6133 -0.0920 H 0 0 0 0 0 0 -5.4692 -2.4913 1.4505 H 0 0 0 0 0 0 -5.7811 -1.4641 2.8260 H 0 0 0 0 0 0 -4.0250 0.1486 2.0331 H 0 0 0 0 0 0 -3.7078 -0.8813 0.6476 H 0 0 0 0 0 0 3.3604 0.1674 2.5710 H 0 0 0 0 0 0 3.7072 2.1771 1.1406 H 0 0 0 0 0 0 1.7789 3.1947 -0.0611 H 0 0 0 0 0 0 -0.4897 2.2135 0.1610 H 0 0 0 0 0 0 -10.0560 1.7292 -0.4143 H 0 0 0 0 0 0 -11.5169 1.9671 0.5445 H 0 0 0 0 0 0 -10.0622 1.3402 1.3147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03425936 > -22.1087 > 7.23633e-05 > 1 > ZINC03425936-3529 $$$$ ZINC03425936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.4143 -3.6151 0.2850 C 0 0 0 0 0 0 -10.3943 -2.4859 0.0107 C 0 0 0 0 0 0 -11.7485 -2.8098 -0.2130 C 0 0 0 0 0 0 -12.6852 -1.8016 -0.5016 C 0 0 0 0 0 0 -12.2732 -0.4594 -0.5731 C 0 0 0 0 0 0 -10.9246 -0.1160 -0.3467 C 0 0 0 0 0 0 -9.9819 -1.1272 -0.0356 C 0 0 0 0 0 0 -8.6260 -0.7555 0.1476 N 0 0 0 0 0 0 -7.9261 -0.8547 1.2882 C 0 0 0 0 0 0 -8.3709 -1.3405 2.3252 O 0 0 0 0 0 0 -6.4942 -0.3214 1.2596 C 0 0 0 0 0 0 -5.4721 -1.4054 1.6414 C 0 0 0 0 0 0 -4.0302 -0.8807 1.6381 C 0 0 0 0 0 0 -2.8432 -2.2015 2.0158 S 0 0 0 0 0 0 -1.2769 -1.3473 1.9681 C 0 0 0 0 0 0 -0.2190 -2.0972 2.2301 N 0 0 0 0 0 0 2.8597 -1.7524 2.5259 H 0 0 0 0 0 0 0.9730 -1.4932 2.2057 C 0 0 0 0 0 0 2.0686 -2.2579 2.4807 O 0 0 0 0 0 0 1.0996 -0.1215 1.9121 C 0 0 0 0 0 0 2.3423 0.5532 1.8722 C 0 0 0 0 0 0 2.3820 1.9279 1.5709 C 0 0 0 0 0 0 1.1887 2.6256 1.3100 C 0 0 0 0 0 0 -0.0431 1.9452 1.3494 C 0 0 0 0 0 0 -0.1074 0.5706 1.6483 C 0 0 0 0 0 0 -1.2931 -0.0533 1.6775 N 0 0 0 0 0 0 -10.5107 1.3438 -0.4205 C 0 0 0 0 0 0 -9.2080 -3.6820 1.3535 H 0 0 0 0 0 0 -9.8153 -4.5747 -0.0406 H 0 0 0 0 0 0 -8.4728 -3.4560 -0.2401 H 0 0 0 0 0 0 -12.0758 -3.8382 -0.1676 H 0 0 0 0 0 0 -13.7205 -2.0595 -0.6712 H 0 0 0 0 0 0 -13.0022 0.3052 -0.7987 H 0 0 0 0 0 0 -8.1965 -0.2549 -0.6119 H 0 0 0 0 0 0 -6.4335 0.5092 1.9635 H 0 0 0 0 0 0 -6.2598 0.0829 0.2746 H 0 0 0 0 0 0 -5.5549 -2.2441 0.9485 H 0 0 0 0 0 0 -5.7075 -1.8038 2.6301 H 0 0 0 0 0 0 -3.9164 -0.0842 2.3744 H 0 0 0 0 0 0 -3.7810 -0.4598 0.6635 H 0 0 0 0 0 0 3.2707 0.0386 2.0653 H 0 0 0 0 0 0 3.3293 2.4512 1.5386 H 0 0 0 0 0 0 1.2175 3.6811 1.0789 H 0 0 0 0 0 0 -0.9621 2.4742 1.1498 H 0 0 0 0 0 0 -9.7993 1.4988 -1.2313 H 0 0 0 0 0 0 -11.3687 1.9931 -0.5962 H 0 0 0 0 0 0 -10.0462 1.6527 0.5166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03425936 > -104.834 > 0.000113754 > 1 > ZINC03425936-3530 $$$$ ZINC03427718 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6086 -9.8826 0.3697 C 0 0 0 0 0 0 10.0633 -11.0664 -0.2445 C 0 0 0 0 0 0 9.4958 -11.4981 -1.4572 C 0 0 0 0 0 0 8.4712 -10.7445 -2.0574 C 0 0 0 0 0 0 8.0162 -9.5611 -1.4442 C 0 0 0 0 0 0 8.5759 -9.1167 -0.2288 C 0 0 0 0 0 0 8.0696 -7.9497 0.2985 O 0 0 0 0 0 0 8.6164 -7.4756 1.5275 C 0 0 0 0 0 0 7.9044 -6.2083 1.8813 C 0 0 0 0 0 0 6.9339 -5.6912 1.1161 N 0 0 0 0 0 0 6.5750 -6.0635 0.2528 H 0 0 0 0 0 0 6.5730 -4.5869 1.7739 C 0 0 0 0 0 0 7.2737 -4.4058 2.8966 N 0 0 0 0 0 0 8.1510 -5.4742 2.9681 N 0 0 0 0 0 0 5.3062 -3.5354 1.1604 S 0 0 0 0 0 0 5.2545 -2.3293 2.5335 C 0 0 0 0 0 0 4.2210 -1.2139 2.3720 C 0 0 0 0 0 0 4.0110 -0.4582 3.3168 O 0 0 0 0 0 0 3.5974 -1.1411 1.1827 N 0 0 0 0 0 0 2.6017 -0.2369 0.7202 C 0 0 0 0 0 0 2.2795 0.9814 1.3662 C 0 0 0 0 0 0 1.2926 1.8309 0.8304 C 0 0 0 0 0 0 0.6209 1.4842 -0.3557 C 0 0 0 0 0 0 0.9270 0.2590 -1.0015 C 0 0 0 0 0 0 1.9227 -0.5816 -0.4684 C 0 0 0 0 0 0 0.2755 -0.1265 -2.1513 O 0 0 0 0 0 0 -0.9286 0.5871 -2.4108 C 0 0 0 0 0 0 -0.6858 2.0919 -2.2158 C 0 0 0 0 0 0 -0.3270 2.3437 -0.8619 O 0 0 0 0 0 0 10.0550 -12.9472 -2.2056 Cl 0 0 0 0 0 0 10.0723 -9.5893 1.2991 H 0 0 0 0 0 0 10.8501 -11.6470 0.2146 H 0 0 0 0 0 0 8.0352 -11.0756 -2.9885 H 0 0 0 0 0 0 7.2288 -8.9893 -1.9129 H 0 0 0 0 0 0 9.6826 -7.2654 1.4299 H 0 0 0 0 0 0 8.4681 -8.1992 2.3305 H 0 0 0 0 0 0 6.2364 -1.8679 2.6449 H 0 0 0 0 0 0 5.0441 -2.8571 3.4646 H 0 0 0 0 0 0 3.8609 -1.8809 0.5479 H 0 0 0 0 0 0 2.7806 1.2952 2.2693 H 0 0 0 0 0 0 1.0569 2.7601 1.3273 H 0 0 0 0 0 0 2.1485 -1.5047 -0.9807 H 0 0 0 0 0 0 -1.2472 0.3826 -3.4330 H 0 0 0 0 0 0 -1.7197 0.2329 -1.7482 H 0 0 0 0 0 0 0.1030 2.4472 -2.8806 H 0 0 0 0 0 0 -1.5874 2.6567 -2.4529 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03427718 > -14.2516 > 0.000137028 > 1 > ZINC03427718-3531 $$$$ ZINC03428253 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.1522 4.0986 -1.4868 C 0 0 0 0 0 0 2.7813 4.7783 -1.5697 C 0 0 0 0 0 0 2.2839 5.2617 -0.1954 C 0 0 0 0 0 0 0.9674 5.9135 -0.2766 N 0 0 0 0 0 0 0.9372 7.3086 -0.1289 C 0 0 0 0 0 0 0.7566 7.8890 1.0960 C 0 0 0 0 0 0 0.6863 9.2780 1.2357 N 0 0 0 0 0 0 0.7909 10.1113 0.0945 C 0 0 0 0 0 0 0.7380 11.3382 0.1377 O 0 0 0 0 0 0 0.9849 9.4957 -1.1286 N 0 0 0 0 0 0 1.0601 10.0957 -1.9341 H 0 0 0 0 0 0 1.0706 8.1297 -1.3387 C 0 0 0 0 0 0 1.2263 7.7116 -2.4845 O 0 0 0 0 0 0 0.3756 9.9666 2.4732 C 0 0 0 0 0 0 -1.0553 10.4777 2.5703 C 0 0 0 0 0 0 -1.3065 11.8339 2.8655 C 0 0 0 0 0 0 -2.6307 12.3048 2.9577 C 0 0 0 0 0 0 -3.7090 11.4212 2.7587 C 0 0 0 0 0 0 -3.4629 10.0664 2.4650 C 0 0 0 0 0 0 -2.1391 9.5957 2.3697 C 0 0 0 0 0 0 0.6275 7.0964 2.2349 N 0 0 0 0 0 0 -0.1735 5.1787 -0.3145 C 0 0 0 0 0 0 -0.1733 3.9516 -0.2411 O 0 0 0 0 0 0 -1.4983 5.8893 -0.3620 C 0 0 0 0 0 0 -1.8898 6.6365 -1.4949 C 0 0 0 0 0 0 -3.1322 7.2992 -1.5119 C 0 0 0 0 0 0 -3.9976 7.2026 -0.4045 C 0 0 0 0 0 0 -3.6311 6.4332 0.7214 C 0 0 0 0 0 0 -2.3849 5.7733 0.7296 C 0 0 0 0 0 0 -4.5548 6.3047 1.9247 C 0 0 0 0 0 0 -5.5932 7.1376 1.8430 F 0 0 0 0 0 0 -5.0119 5.0561 2.0025 F 0 0 0 0 0 0 -3.8762 6.5836 3.0379 F 0 0 0 0 0 0 4.4793 3.7650 -2.4721 H 0 0 0 0 0 0 4.9102 4.7798 -1.0994 H 0 0 0 0 0 0 4.1203 3.2242 -0.8360 H 0 0 0 0 0 0 2.0638 4.0778 -2.0002 H 0 0 0 0 0 0 2.8432 5.6176 -2.2631 H 0 0 0 0 0 0 3.0130 5.9537 0.2296 H 0 0 0 0 0 0 2.2408 4.4207 0.4998 H 0 0 0 0 0 0 0.5935 9.2986 3.3030 H 0 0 0 0 0 0 1.0974 10.7819 2.5598 H 0 0 0 0 0 0 -0.4851 12.5205 3.0117 H 0 0 0 0 0 0 -2.8189 13.3453 3.1794 H 0 0 0 0 0 0 -4.7247 11.7823 2.8312 H 0 0 0 0 0 0 -4.2909 9.3890 2.3162 H 0 0 0 0 0 0 -1.9583 8.5548 2.1455 H 0 0 0 0 0 0 0.7624 6.0942 2.2077 H 0 0 0 0 0 0 0.4504 7.4847 3.1505 H 0 0 0 0 0 0 -1.2415 6.6982 -2.3586 H 0 0 0 0 0 0 -3.4253 7.8762 -2.3776 H 0 0 0 0 0 0 -4.9499 7.7121 -0.4253 H 0 0 0 0 0 0 -2.1091 5.1791 1.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 M END > ZINC03428253 > 9.43002 > 9.11185e-05 > 1 > ZINC03428253-3532 $$$$ ZINC03428544 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4951 4.0739 -1.0757 C 0 0 0 0 0 0 0.6592 3.4006 -1.6516 N 0 0 0 0 0 0 0.6216 2.6746 -2.8314 C 0 0 0 0 0 0 1.8691 2.1766 -3.0740 C 0 0 0 0 0 0 2.7130 2.6030 -2.0129 C 0 0 0 0 0 0 1.9635 3.3644 -1.1531 C 0 0 0 0 0 0 2.3658 4.0305 0.1151 C 0 0 0 0 0 0 1.5407 4.2895 0.9904 O 0 0 0 0 0 0 3.6678 4.3474 0.1476 N 0 0 0 0 0 0 4.3699 4.9708 1.1068 C 0 0 0 0 0 0 3.9265 5.3711 2.1799 O 0 0 0 0 0 0 5.8519 5.1715 0.8066 C 0 0 0 0 0 0 6.1729 5.8025 -0.8720 S 0 0 0 0 0 0 7.9138 6.0436 -0.7533 C 0 0 0 0 0 0 8.7107 5.4204 0.1220 N 0 0 0 0 0 0 10.0389 5.7954 -0.0205 N 0 0 0 0 0 0 10.2078 6.6854 -1.0034 C 0 0 0 0 0 0 8.7387 7.1453 -1.8471 S 0 0 0 0 0 0 11.4264 7.2399 -1.3786 N 0 0 0 0 0 0 12.6840 7.1429 -0.9095 C 0 0 0 0 0 0 13.5328 8.2649 -0.9912 C 0 0 0 0 0 0 14.8591 8.1936 -0.5225 C 0 0 0 0 0 0 15.3602 6.9907 0.0327 C 0 0 0 0 0 0 14.5084 5.8717 0.1039 C 0 0 0 0 0 0 13.1826 5.9417 -0.3636 C 0 0 0 0 0 0 16.6409 6.8313 0.5137 O 0 0 0 0 0 0 17.5155 7.9493 0.4762 C 0 0 0 0 0 0 -0.7773 3.5884 -0.1408 H 0 0 0 0 0 0 -0.2591 5.1202 -0.8789 H 0 0 0 0 0 0 -1.3423 4.0319 -1.7603 H 0 0 0 0 0 0 -0.2966 2.5709 -3.3932 H 0 0 0 0 0 0 2.1418 1.5612 -3.9199 H 0 0 0 0 0 0 3.7589 2.3614 -1.8943 H 0 0 0 0 0 0 4.1742 4.0964 -0.6808 H 0 0 0 0 0 0 6.2646 5.8737 1.5328 H 0 0 0 0 0 0 6.3710 4.2237 0.9526 H 0 0 0 0 0 0 11.3099 7.9895 -2.0414 H 0 0 0 0 0 0 13.1770 9.1958 -1.4069 H 0 0 0 0 0 0 15.4722 9.0777 -0.6002 H 0 0 0 0 0 0 14.8774 4.9472 0.5227 H 0 0 0 0 0 0 12.5601 5.0616 -0.2989 H 0 0 0 0 0 0 17.6910 8.2838 -0.5471 H 0 0 0 0 0 0 17.1270 8.7796 1.0674 H 0 0 0 0 0 0 18.4791 7.6662 0.8997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03428544 > -28.8977 > 0.000122157 > 1 > ZINC03428544-3533 $$$$ ZINC03428696 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.5279 7.2863 -0.7957 C 0 0 0 0 0 0 0.0268 5.8729 -0.5983 C 0 0 0 0 0 0 -1.2886 5.7041 -0.7025 N 0 0 0 0 0 0 -1.8098 4.4736 -0.5307 C 0 0 0 0 0 0 -0.9648 3.3745 -0.2362 C 0 0 0 0 0 0 -1.2063 1.9569 0.0050 C 0 0 0 0 0 0 -0.0151 1.3023 0.2178 C 0 0 0 0 0 0 1.4027 2.3075 0.1775 S 0 0 0 0 0 0 0.4190 3.7172 -0.1636 C 0 0 0 0 0 0 0.9555 4.9576 -0.3361 N 0 0 0 0 0 0 -2.5028 1.3011 0.0122 C 0 0 0 0 0 0 -3.0176 0.4085 -0.8902 C 0 0 0 0 0 0 -4.3386 -0.0121 -0.5556 C 0 0 0 0 0 0 -4.8020 0.5613 0.6006 C 0 0 0 0 0 0 -3.6202 1.6257 1.3123 S 0 0 0 0 0 0 -3.1401 4.3357 -0.6572 N 0 0 0 0 0 0 -4.1112 5.3874 -0.9100 C 0 0 0 0 0 0 -5.5456 4.8436 -0.9114 C 0 0 0 0 0 0 -6.5657 5.9355 -1.1695 C 0 0 0 0 0 0 -7.1070 6.6667 -0.0895 C 0 0 0 0 0 0 -8.0508 7.6854 -0.3293 C 0 0 0 0 0 0 -8.4464 7.9724 -1.6494 C 0 0 0 0 0 0 -7.9137 7.2465 -2.7321 C 0 0 0 0 0 0 -6.9698 6.2280 -2.4906 C 0 0 0 0 0 0 -9.6639 9.2531 -1.9389 S 0 0 0 0 0 0 -9.1683 10.5312 -1.4138 O 0 0 0 0 0 0 -10.1593 9.1319 -3.3163 O 0 0 0 0 0 0 -10.9529 8.7827 -0.9362 N 0 0 0 0 0 0 0.5358 7.8142 0.1574 H 0 0 0 0 0 0 1.5403 7.2890 -1.2002 H 0 0 0 0 0 0 -0.1137 7.8333 -1.4870 H 0 0 0 0 0 0 0.1095 0.2481 0.4187 H 0 0 0 0 0 0 -2.5011 0.0552 -1.7712 H 0 0 0 0 0 0 -4.8920 -0.7118 -1.1659 H 0 0 0 0 0 0 -5.7573 0.4168 1.0856 H 0 0 0 0 0 0 -3.4823 3.3954 -0.5088 H 0 0 0 0 0 0 -4.0019 6.1605 -0.1477 H 0 0 0 0 0 0 -3.8830 5.8565 -1.8682 H 0 0 0 0 0 0 -5.6536 4.0688 -1.6718 H 0 0 0 0 0 0 -5.7686 4.3690 0.0454 H 0 0 0 0 0 0 -6.7976 6.4528 0.9238 H 0 0 0 0 0 0 -8.4730 8.2546 0.4863 H 0 0 0 0 0 0 -8.2283 7.4774 -3.7397 H 0 0 0 0 0 0 -6.5552 5.6763 -3.3225 H 0 0 0 0 0 0 -11.4254 7.9927 -1.3691 H 0 0 0 0 0 0 -11.5856 9.5745 -0.8480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03428696 > -57.9265 > 8.45428e-05 > 1 > ZINC03428696-3534 $$$$ ZINC03428918 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.0303 -5.0572 -2.7228 C 0 0 0 0 0 0 4.5489 -3.8949 -1.8547 C 0 0 1 0 0 0 5.5758 -3.6594 -2.1430 H 0 0 0 0 0 0 3.7361 -2.6113 -2.1020 C 0 0 0 0 0 0 3.5669 -2.2203 -3.2549 O 0 0 0 0 0 0 3.2450 -1.9936 -1.0126 N 0 0 0 0 0 0 2.4689 -0.8072 -0.9032 C 0 0 0 0 0 0 2.3511 0.1546 -1.9357 C 0 0 0 0 0 0 1.5699 1.3105 -1.7446 C 0 0 0 0 0 0 0.9019 1.5258 -0.5257 C 0 0 0 0 0 0 1.0415 0.5839 0.5254 C 0 0 0 0 0 0 1.8141 -0.5760 0.3258 C 0 0 0 0 0 0 0.4285 0.7736 1.7432 O 0 0 0 0 0 0 -0.0268 2.1030 1.9717 C 0 0 0 0 0 0 -0.7663 2.6148 0.7256 C 0 0 0 0 0 0 0.1337 2.6574 -0.3760 O 0 0 0 0 0 0 4.4788 -4.2521 -0.4694 O 0 0 0 0 0 0 5.4761 -4.9389 0.1097 C 0 0 0 0 0 0 6.5110 -5.3137 -0.4446 O 0 0 0 0 0 0 5.2066 -5.2311 1.5828 C 0 0 0 0 0 0 6.3374 -5.9474 2.1481 N 0 0 0 0 0 0 6.4167 -6.3198 3.4251 C 0 0 0 0 0 0 5.5415 -6.0564 4.2460 O 0 0 0 0 0 0 7.6827 -7.0170 3.8271 C 0 0 0 0 0 0 8.1765 -6.8707 5.1428 C 0 0 0 0 0 0 9.3552 -7.5322 5.5413 C 0 0 0 0 0 0 10.0430 -8.3534 4.6274 C 0 0 0 0 0 0 9.5490 -8.5174 3.3202 C 0 0 0 0 0 0 8.3725 -7.8566 2.9211 C 0 0 0 0 0 0 10.2041 -9.3141 2.4445 F 0 0 0 0 0 0 2.9986 -5.3081 -2.4752 H 0 0 0 0 0 0 4.0632 -4.8013 -3.7828 H 0 0 0 0 0 0 4.6367 -5.9528 -2.5887 H 0 0 0 0 0 0 3.4215 -2.4958 -0.1561 H 0 0 0 0 0 0 2.8514 0.0331 -2.8846 H 0 0 0 0 0 0 1.4773 2.0340 -2.5408 H 0 0 0 0 0 0 1.8975 -1.2852 1.1357 H 0 0 0 0 0 0 -0.6913 2.1051 2.8358 H 0 0 0 0 0 0 0.8192 2.7483 2.2127 H 0 0 0 0 0 0 -1.6150 1.9723 0.4865 H 0 0 0 0 0 0 -1.1582 3.6168 0.9005 H 0 0 0 0 0 0 5.0509 -4.2968 2.1231 H 0 0 0 0 0 0 4.3007 -5.8304 1.6804 H 0 0 0 0 0 0 7.1037 -6.1395 1.5177 H 0 0 0 0 0 0 7.6460 -6.2469 5.8498 H 0 0 0 0 0 0 9.7285 -7.4126 6.5482 H 0 0 0 0 0 0 10.9459 -8.8649 4.9266 H 0 0 0 0 0 0 8.0067 -8.0134 1.9173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC03428918 > 2_S_17_4_1_3 > -27.1739 > 0.000124733 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03428918-3535 $$$$ ZINC03429327 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.0577 -1.3531 0.9347 C 0 0 0 0 0 0 -0.2179 -0.1270 0.5612 C 0 0 0 0 0 0 -0.6048 1.0939 1.3729 C 0 0 0 0 0 0 -1.6125 1.9641 0.9105 C 0 0 0 0 0 0 -1.9730 3.0961 1.6669 C 0 0 0 0 0 0 -1.3282 3.3721 2.8905 C 0 0 0 0 0 0 -0.3260 2.4932 3.3558 C 0 0 0 0 0 0 0.0348 1.3612 2.6000 C 0 0 0 0 0 0 -1.7053 4.4549 3.5959 N 0 0 0 0 0 0 -1.0445 5.3460 4.4338 C 0 0 0 0 0 0 0.2396 5.2552 4.7942 N 0 0 0 0 0 0 0.6193 6.2877 5.6396 N 0 0 0 0 0 0 -0.3896 7.1287 5.8935 C 0 0 0 0 0 0 -1.9039 6.7258 5.0966 S 0 0 0 0 0 0 -0.2694 8.5609 6.9125 S 0 0 0 0 0 0 1.2027 8.1049 7.8849 C 0 0 0 0 0 0 1.5358 9.1006 8.9917 C 0 0 0 0 0 0 1.8477 8.6686 10.0983 O 0 0 0 0 0 0 1.4666 10.3949 8.6426 N 0 0 0 0 0 0 1.6977 11.4896 9.3807 C 0 0 0 0 0 0 2.0026 11.5023 10.5727 O 0 0 0 0 0 0 1.4788 12.7531 8.6260 C 0 0 0 0 0 0 1.5889 12.9939 7.2804 C 0 0 0 0 0 0 1.2980 14.3664 7.0530 C 0 0 0 0 0 0 1.0319 14.9355 8.2648 C 0 0 0 0 0 0 1.1459 13.9610 9.2434 N 0 0 0 0 0 0 0.9373 14.2071 10.6623 C 0 0 0 0 0 0 -0.7660 -2.2208 0.3429 H 0 0 0 0 0 0 -0.9317 -1.6092 1.9871 H 0 0 0 0 0 0 -2.1185 -1.1710 0.7604 H 0 0 0 0 0 0 0.8409 -0.3403 0.7144 H 0 0 0 0 0 0 -0.3333 0.0946 -0.5006 H 0 0 0 0 0 0 -2.1134 1.7659 -0.0256 H 0 0 0 0 0 0 -2.7459 3.7496 1.2905 H 0 0 0 0 0 0 0.1733 2.6722 4.2966 H 0 0 0 0 0 0 0.8034 0.6987 2.9703 H 0 0 0 0 0 0 -2.6278 4.7770 3.3519 H 0 0 0 0 0 0 1.0390 7.1240 8.3344 H 0 0 0 0 0 0 2.0673 8.0111 7.2269 H 0 0 0 0 0 0 1.1794 10.5850 7.7007 H 0 0 0 0 0 0 1.8615 12.2672 6.5294 H 0 0 0 0 0 0 1.2949 14.8861 6.1052 H 0 0 0 0 0 0 0.7766 15.9548 8.5201 H 0 0 0 0 0 0 1.8807 14.0980 11.1986 H 0 0 0 0 0 0 0.5592 15.2168 10.8230 H 0 0 0 0 0 0 0.2132 13.4973 11.0634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03429327 > -29.2265 > 9.37692e-05 > 1 > ZINC03429327-3536 $$$$ ZINC03429641 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3641 -2.4250 0.8784 C 0 0 0 0 0 0 2.2478 -1.4983 0.2652 O 0 0 0 0 0 0 1.7777 -0.2371 -0.0354 C 0 0 0 0 0 0 0.4374 0.1707 0.1777 C 0 0 0 0 0 0 0.0170 1.4821 -0.1328 C 0 0 0 0 0 0 0.9437 2.3922 -0.6893 C 0 0 0 0 0 0 2.2759 1.9963 -0.9076 C 0 0 0 0 0 0 2.6936 0.6902 -0.5885 C 0 0 0 0 0 0 4.0050 0.3524 -0.8113 O 0 0 0 0 0 0 4.2600 -0.6187 -1.7468 C 0 0 0 0 0 0 3.9401 -0.3703 -3.1001 C 0 0 0 0 0 0 4.1667 -1.3553 -4.0788 C 0 0 0 0 0 0 4.7165 -2.5952 -3.7093 C 0 0 0 0 0 0 5.0458 -2.8463 -2.3658 C 0 0 0 0 0 0 4.8321 -1.8635 -1.3728 C 0 0 0 0 0 0 5.1971 -2.1655 0.0245 N 0 3 0 0 0 0 5.1248 -3.3362 0.3884 O 0 0 0 0 0 0 5.6001 -1.2559 0.7419 O 0 5 0 0 0 0 4.9911 -3.8064 -4.9050 Cl 0 0 0 0 0 0 -1.4139 1.8744 0.0953 C 0 0 0 0 0 0 -2.3125 1.0465 -0.0368 O 0 0 0 0 0 0 -1.5832 3.1352 0.5280 N 0 0 0 0 0 0 -2.7866 3.8360 0.8155 C 0 0 0 0 0 0 -2.6734 5.0205 1.5917 C 0 0 0 0 0 0 -3.8118 5.7941 1.9126 C 0 0 0 0 0 0 -5.0555 5.3583 1.4332 C 0 0 0 0 0 0 -5.1763 4.2161 0.6709 C 0 0 0 0 0 0 -4.0625 3.4287 0.3378 C 0 0 0 0 0 0 -6.4783 4.0309 0.3350 O 0 0 0 0 0 0 -7.1822 5.0954 0.9212 C 0 0 0 0 0 0 -6.2763 5.9251 1.6028 O 0 0 0 0 0 0 0.9915 -2.0507 1.8329 H 0 0 0 0 0 0 0.5217 -2.6634 0.2278 H 0 0 0 0 0 0 1.9008 -3.3531 1.0759 H 0 0 0 0 0 0 -0.2957 -0.5093 0.5860 H 0 0 0 0 0 0 0.6417 3.3923 -0.9656 H 0 0 0 0 0 0 2.9856 2.6936 -1.3282 H 0 0 0 0 0 0 3.5095 0.5782 -3.3856 H 0 0 0 0 0 0 3.9150 -1.1630 -5.1118 H 0 0 0 0 0 0 5.4710 -3.8010 -2.0928 H 0 0 0 0 0 0 -0.7256 3.6295 0.7098 H 0 0 0 0 0 0 -1.7098 5.3455 1.9559 H 0 0 0 0 0 0 -3.7326 6.6923 2.5066 H 0 0 0 0 0 0 -4.2052 2.5485 -0.2707 H 0 0 0 0 0 0 -7.9191 4.7031 1.6232 H 0 0 0 0 0 0 -7.6923 5.6680 0.1457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03429641 > 28.6471 > 5.18968e-05 > 1 > ZINC03429641-3537 $$$$ ZINC03431276 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.1749 11.2611 -0.6564 C 0 0 0 0 0 0 7.6107 11.0244 -0.0887 C 0 0 0 0 0 0 8.5947 11.4800 -1.2034 C 0 0 0 0 0 0 8.3989 12.5130 -1.8384 O 0 0 0 0 0 0 9.6908 10.7600 -1.4439 N 0 0 0 0 0 0 10.1062 9.6806 -0.6489 C 0 0 0 0 0 0 11.4275 9.2066 -0.7733 C 0 0 0 0 0 0 11.8834 8.1728 0.0639 C 0 0 0 0 0 0 11.0236 7.6277 1.0341 C 0 0 0 0 0 0 9.7003 8.0950 1.1489 C 0 0 0 0 0 0 9.2098 9.1045 0.2786 C 0 0 0 0 0 0 7.8577 9.6023 0.3297 N 0 0 0 0 0 0 6.8429 8.8172 0.7834 C 0 0 0 0 0 0 5.9398 9.2453 1.5042 O 0 0 0 0 0 0 6.8266 7.3260 0.4138 C 0 0 0 0 0 0 5.5296 6.9804 -0.0552 O 0 0 0 0 0 0 5.2614 5.7109 -0.3644 C 0 0 0 0 0 0 6.0634 4.7787 -0.2955 O 0 0 0 0 0 0 3.8200 5.5195 -0.8337 C 0 0 0 0 0 0 3.4871 4.0618 -1.1843 C 0 0 0 0 0 0 1.7683 3.8982 -1.7458 S 0 0 0 0 0 0 1.4570 2.1993 -2.1255 C 0 0 0 0 0 0 0.1745 1.8350 -2.5813 C 0 0 0 0 0 0 -0.1115 0.4914 -2.8940 C 0 0 0 0 0 0 0.8857 -0.4912 -2.7512 C 0 0 0 0 0 0 2.1680 -0.1312 -2.2961 C 0 0 0 0 0 0 2.4567 1.2122 -1.9826 C 0 0 0 0 0 0 0.6122 -1.7818 -3.0513 F 0 0 0 0 0 0 7.8208 11.9492 1.1305 C 0 0 0 0 0 0 5.4003 11.1864 0.1058 H 0 0 0 0 0 0 6.0552 12.2618 -1.0746 H 0 0 0 0 0 0 5.9349 10.5533 -1.4506 H 0 0 0 0 0 0 10.3126 11.1103 -2.1550 H 0 0 0 0 0 0 12.1050 9.6425 -1.4936 H 0 0 0 0 0 0 12.8991 7.8137 -0.0229 H 0 0 0 0 0 0 11.3821 6.8522 1.6965 H 0 0 0 0 0 0 9.0827 7.6695 1.9260 H 0 0 0 0 0 0 7.0758 6.7376 1.2983 H 0 0 0 0 0 0 7.5588 7.1035 -0.3644 H 0 0 0 0 0 0 3.6535 6.1570 -1.7018 H 0 0 0 0 0 0 3.1528 5.8738 -0.0480 H 0 0 0 0 0 0 3.6375 3.4240 -0.3121 H 0 0 0 0 0 0 4.1520 3.7046 -1.9719 H 0 0 0 0 0 0 -0.5918 2.5884 -2.6912 H 0 0 0 0 0 0 -1.0941 0.2114 -3.2433 H 0 0 0 0 0 0 2.9287 -0.8900 -2.1885 H 0 0 0 0 0 0 3.4466 1.4621 -1.6359 H 0 0 0 0 0 0 8.8234 11.8413 1.5462 H 0 0 0 0 0 0 7.6889 12.9989 0.8628 H 0 0 0 0 0 0 7.1095 11.7264 1.9264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03431276 > 9.06007 > 8.30065e-05 > 1 > ZINC03431276-3538 $$$$ ZINC03431966 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.0977 5.6145 4.1821 C 0 0 0 0 0 0 2.1787 4.9040 3.2289 C 0 0 0 0 0 0 0.7932 4.5953 3.3333 C 0 0 0 0 0 0 0.4388 3.9897 2.1581 C 0 0 0 0 0 0 1.6190 3.8944 1.4310 N 0 0 0 0 0 0 2.6613 4.4721 2.0777 N 0 0 0 0 0 0 1.8638 3.3313 0.1077 C 0 0 0 0 0 0 1.3788 1.8929 -0.0361 C 0 0 0 0 0 0 0.2995 1.6132 -0.9047 C 0 0 0 0 0 0 -0.1760 0.2966 -1.0548 C 0 0 0 0 0 0 0.4300 -0.7544 -0.3424 C 0 0 0 0 0 0 1.5144 -0.4862 0.5140 C 0 0 0 0 0 0 1.9948 0.8291 0.6684 C 0 0 0 0 0 0 3.3416 1.0936 1.7173 Cl 0 0 0 0 0 0 -0.8747 3.4764 1.6537 C 0 0 0 0 0 0 -0.1146 4.9273 4.4786 C 0 0 0 0 0 0 -1.2586 5.3287 4.2750 O 0 0 0 0 0 0 0.4119 4.6739 5.6879 N 0 0 0 0 0 0 -0.1388 4.8912 6.9797 C 0 0 0 0 0 0 0.4919 4.2520 8.0667 C 0 0 0 0 0 0 0.0170 4.4295 9.3799 C 0 0 0 0 0 0 -1.1046 5.2554 9.6310 C 0 0 0 0 0 0 -1.7233 5.9088 8.5449 C 0 0 0 0 0 0 -1.2478 5.7327 7.2318 C 0 0 0 0 0 0 -1.6451 5.4983 10.9247 N 0 0 0 0 0 0 -1.3974 4.8784 12.0917 C 0 0 0 0 0 0 -0.6227 3.9384 12.2428 O 0 0 0 0 0 0 -2.1665 5.4058 13.2954 C 0 0 0 0 0 0 2.5860 6.4296 4.6938 H 0 0 0 0 0 0 3.4860 4.9298 4.9355 H 0 0 0 0 0 0 3.9521 6.0455 3.6590 H 0 0 0 0 0 0 2.9331 3.3648 -0.1081 H 0 0 0 0 0 0 1.3807 3.9752 -0.6270 H 0 0 0 0 0 0 -0.1743 2.4110 -1.4582 H 0 0 0 0 0 0 -1.0050 0.0925 -1.7178 H 0 0 0 0 0 0 0.0687 -1.7662 -0.4560 H 0 0 0 0 0 0 1.9862 -1.2932 1.0552 H 0 0 0 0 0 0 -0.9152 2.3894 1.7215 H 0 0 0 0 0 0 -1.7122 3.8742 2.2248 H 0 0 0 0 0 0 -1.0307 3.7613 0.6139 H 0 0 0 0 0 0 1.3124 4.2245 5.6619 H 0 0 0 0 0 0 1.3473 3.6119 7.9078 H 0 0 0 0 0 0 0.5378 3.9215 10.1770 H 0 0 0 0 0 0 -2.5748 6.5538 8.7038 H 0 0 0 0 0 0 -1.7496 6.2600 6.4345 H 0 0 0 0 0 0 -2.3424 6.2232 10.9694 H 0 0 0 0 0 0 -3.2396 5.2873 13.1467 H 0 0 0 0 0 0 -1.8864 4.8555 14.1943 H 0 0 0 0 0 0 -1.9451 6.4600 13.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03431966 > 1.05892 > 0.000124359 > 1 > ZINC03431966-3539 $$$$ ZINC03433174 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 12.7959 -9.5923 -1.2142 C 0 0 0 0 0 0 11.7856 -8.6581 -0.8780 O 0 0 0 0 0 0 11.3396 -7.8051 -1.8176 C 0 0 0 0 0 0 11.7632 -7.7877 -2.9748 O 0 0 0 0 0 0 10.2794 -6.8827 -1.3154 C 0 0 0 0 0 0 9.7174 -5.9303 -2.1942 C 0 0 0 0 0 0 8.7160 -5.0449 -1.7504 C 0 0 0 0 0 0 8.2598 -5.0875 -0.4166 C 0 0 0 0 0 0 8.8116 -6.0471 0.4649 C 0 0 0 0 0 0 9.8132 -6.9322 0.0197 C 0 0 0 0 0 0 7.2361 -4.1718 -0.0507 N 0 0 0 0 0 0 6.8307 -3.7778 1.1703 C 0 0 0 0 0 0 7.3115 -4.1753 2.2287 O 0 0 0 0 0 0 5.6863 -2.7680 1.2066 C 0 0 0 0 0 0 5.8185 -1.4669 -0.0596 S 0 0 0 0 0 0 4.2676 -0.5589 0.2205 C 0 0 0 0 0 0 3.3741 -0.8690 1.1069 N 0 0 0 0 0 0 2.2340 -0.0595 1.2557 C 0 0 0 0 0 0 1.3411 -0.3420 2.3090 C 0 0 0 0 0 0 0.1864 0.4422 2.4984 C 0 0 0 0 0 0 -0.0885 1.5164 1.6308 C 0 0 0 0 0 0 0.7931 1.8075 0.5725 C 0 0 0 0 0 0 1.9534 1.0265 0.3887 C 0 0 0 0 0 0 2.9117 1.2916 -0.7578 C 0 0 2 0 0 0 2.4153 1.0134 -1.6878 H 0 0 0 0 0 0 4.1601 0.5303 -0.6438 N 0 0 0 0 0 0 5.2108 1.4554 -0.8107 N 0 0 0 0 0 0 4.7284 2.7371 -0.9000 C 0 0 0 0 0 0 3.3979 2.7193 -0.8701 C 0 0 0 0 0 0 12.4622 -10.2544 -2.0143 H 0 0 0 0 0 0 13.7035 -9.0825 -1.5401 H 0 0 0 0 0 0 13.0412 -10.2034 -0.3457 H 0 0 0 0 0 0 10.0556 -5.8754 -3.2197 H 0 0 0 0 0 0 8.3078 -4.3282 -2.4480 H 0 0 0 0 0 0 8.4793 -6.1306 1.4888 H 0 0 0 0 0 0 10.2149 -7.6499 0.7203 H 0 0 0 0 0 0 6.7827 -3.6942 -0.8139 H 0 0 0 0 0 0 5.6506 -2.3003 2.1914 H 0 0 0 0 0 0 4.7475 -3.3072 1.0773 H 0 0 0 0 0 0 1.5432 -1.1653 2.9787 H 0 0 0 0 0 0 -0.4892 0.2162 3.3102 H 0 0 0 0 0 0 -0.9768 2.1139 1.7755 H 0 0 0 0 0 0 0.5742 2.6260 -0.0969 H 0 0 0 0 0 0 6.1001 1.2567 -0.3711 H 0 0 0 0 0 0 5.4157 3.5705 -0.9458 H 0 0 0 0 0 0 2.7400 3.5748 -0.9099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03433174 > 24_R_26_23_29_25 > 20.1421 > 0.000126015 > 1 > 24_R_26_23_29_25 > 24_R_26_23_29_25 > ZINC03433174-3540 $$$$ ZINC03433272 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5650 0.4320 -1.2199 C 0 0 0 0 0 0 -0.3625 1.5757 -0.2355 C 0 0 0 0 0 0 -0.1711 1.3201 0.9497 O 0 0 0 0 0 0 -0.3901 2.8126 -0.7610 N 0 0 0 0 0 0 -0.2459 4.0662 -0.1059 C 0 0 0 0 0 0 -0.4965 4.2622 1.2725 C 0 0 0 0 0 0 -0.3567 5.5387 1.8498 C 0 0 0 0 0 0 0.0247 6.6462 1.0569 C 0 0 0 0 0 0 0.2747 6.4486 -0.3168 C 0 0 0 0 0 0 0.1312 5.1728 -0.8946 C 0 0 0 0 0 0 0.2080 7.9570 1.5732 N 0 0 0 0 0 0 -0.2653 8.5113 2.7039 C 0 0 0 0 0 0 -0.9932 7.9345 3.5080 O 0 0 0 0 0 0 0.1295 9.9677 2.9691 C 0 0 0 0 0 0 0.9223 10.4742 1.8945 O 0 0 0 0 0 0 1.3583 11.7397 1.9451 C 0 0 0 0 0 0 1.1165 12.5198 2.8655 O 0 0 0 0 0 0 2.1618 12.0741 0.7603 C 0 0 0 0 0 0 2.6963 13.3014 0.6043 C 0 0 0 0 0 0 3.5172 13.7602 -0.5299 C 0 0 0 0 0 0 3.8573 12.9180 -1.6152 C 0 0 0 0 0 0 4.6443 13.4043 -2.6782 C 0 0 0 0 0 0 5.0991 14.7349 -2.6694 C 0 0 0 0 0 0 4.7668 15.5804 -1.5962 C 0 0 0 0 0 0 3.9802 15.0945 -0.5333 C 0 0 0 0 0 0 5.8544 15.1999 -3.6912 F 0 0 0 0 0 0 -0.5603 -0.5239 -0.6949 H 0 0 0 0 0 0 -1.5215 0.5312 -1.7330 H 0 0 0 0 0 0 0.2353 0.4161 -1.9594 H 0 0 0 0 0 0 -0.4807 2.8518 -1.7627 H 0 0 0 0 0 0 -0.8038 3.4468 1.9105 H 0 0 0 0 0 0 -0.5434 5.6391 2.9086 H 0 0 0 0 0 0 0.5718 7.2760 -0.9441 H 0 0 0 0 0 0 0.3230 5.0525 -1.9506 H 0 0 0 0 0 0 0.7330 8.6015 1.0022 H 0 0 0 0 0 0 -0.7793 10.5609 3.0877 H 0 0 0 0 0 0 0.6828 10.0150 3.9088 H 0 0 0 0 0 0 2.3047 11.2992 0.0248 H 0 0 0 0 0 0 2.5178 14.0378 1.3772 H 0 0 0 0 0 0 3.5261 11.8924 -1.6536 H 0 0 0 0 0 0 4.9025 12.7589 -3.5044 H 0 0 0 0 0 0 5.1173 16.6018 -1.5917 H 0 0 0 0 0 0 3.7341 15.7580 0.2833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03433272 > -18.5105 > 0.00015845 > 1 > ZINC03433272-3541 $$$$ ZINC03434274 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.2758 -6.3661 -2.7863 C 0 0 0 0 0 0 4.0248 -6.0368 -1.5029 C 0 0 0 0 0 0 5.1975 -6.7680 -1.2113 C 0 0 0 0 0 0 5.9381 -6.5036 -0.0453 C 0 0 0 0 0 0 5.5093 -5.5049 0.8452 C 0 0 0 0 0 0 4.3413 -4.7715 0.5659 C 0 0 0 0 0 0 3.5884 -5.0189 -0.6074 C 0 0 0 0 0 0 2.3373 -4.2154 -0.8508 C 0 0 0 0 0 0 1.3042 -4.7225 -1.2842 O 0 0 0 0 0 0 2.4497 -2.9096 -0.5985 N 0 0 0 0 0 0 1.4305 -1.8966 -0.8317 C 0 0 1 0 0 0 0.8902 -2.1819 -1.7361 H 0 0 0 0 0 0 0.4412 -1.8521 0.3603 C 0 0 0 0 0 0 -0.7636 -0.8918 0.2208 C 0 0 0 0 0 0 -1.7053 -1.2965 -0.9261 C 0 0 0 0 0 0 -1.5431 -0.8133 1.5421 C 0 0 0 0 0 0 2.1522 -0.5756 -1.1246 C 0 0 0 0 0 0 3.2557 -0.3730 -0.6140 O 0 0 0 0 0 0 1.5025 0.2885 -1.9204 N 0 0 0 0 0 0 1.8786 1.5180 -2.3660 C 0 0 0 0 0 0 1.0507 2.4388 -2.9835 C 0 0 0 0 0 0 1.7411 3.6235 -3.3979 C 0 0 0 0 0 0 3.0691 3.6195 -3.0707 C 0 0 0 0 0 0 3.5155 2.1492 -2.2639 S 0 0 0 0 0 0 -0.4078 2.2066 -3.2309 C 0 0 0 0 0 0 -0.9080 1.0893 -3.3162 O 0 0 0 0 0 0 -1.1653 3.2962 -3.2730 N 0 0 0 0 0 0 3.0771 -5.4631 -3.3641 H 0 0 0 0 0 0 3.8461 -7.0444 -3.4210 H 0 0 0 0 0 0 2.3236 -6.8454 -2.5565 H 0 0 0 0 0 0 5.5379 -7.5414 -1.8847 H 0 0 0 0 0 0 6.8330 -7.0704 0.1669 H 0 0 0 0 0 0 6.0725 -5.3046 1.7452 H 0 0 0 0 0 0 4.0184 -4.0190 1.2711 H 0 0 0 0 0 0 3.3536 -2.5434 -0.3299 H 0 0 0 0 0 0 0.0608 -2.8579 0.5456 H 0 0 0 0 0 0 1.0038 -1.5822 1.2557 H 0 0 0 0 0 0 -0.3958 0.1146 0.0191 H 0 0 0 0 0 0 -2.0969 -2.3043 -0.7823 H 0 0 0 0 0 0 -2.5565 -0.6181 -0.9930 H 0 0 0 0 0 0 -1.2085 -1.2720 -1.8953 H 0 0 0 0 0 0 -0.9042 -0.4762 2.3592 H 0 0 0 0 0 0 -2.3747 -0.1115 1.4695 H 0 0 0 0 0 0 -1.9530 -1.7849 1.8211 H 0 0 0 0 0 0 0.5793 -0.0023 -2.2194 H 0 0 0 0 0 0 1.2493 4.4291 -3.9227 H 0 0 0 0 0 0 3.8188 4.3750 -3.2587 H 0 0 0 0 0 0 -0.7546 4.2027 -3.1278 H 0 0 0 0 0 0 -2.1563 3.1761 -3.4071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03434274 > 11_S_10_17_13_12 > -24.5288 > 6.38062e-05 > 1 > 11_S_10_17_13_12 > 11_S_10_17_13_12 > ZINC03434274-3542 $$$$ ZINC03434277 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.7343 4.4516 1.0547 C 0 0 0 0 0 0 -5.3438 3.2066 1.6829 C 0 0 0 0 0 0 -6.6156 3.3206 2.2867 C 0 0 0 0 0 0 -7.2265 2.2074 2.8914 C 0 0 0 0 0 0 -6.5711 0.9645 2.8945 C 0 0 0 0 0 0 -5.3047 0.8388 2.2942 C 0 0 0 0 0 0 -4.6716 1.9510 1.6886 C 0 0 0 0 0 0 -3.3228 1.7573 1.0461 C 0 0 0 0 0 0 -3.0292 2.2675 -0.0338 O 0 0 0 0 0 0 -2.4641 1.0219 1.7548 N 0 0 0 0 0 0 -1.0748 0.7519 1.4113 C 0 0 2 0 0 0 -0.6718 1.6675 0.9726 H 0 0 0 0 0 0 -0.9480 -0.3607 0.3359 C 0 0 0 0 0 0 -1.7017 -1.6917 0.5899 C 0 0 0 0 0 0 -1.7730 -2.5145 -0.7061 C 0 0 0 0 0 0 -1.0814 -2.5422 1.7122 C 0 0 0 0 0 0 -0.2585 0.5437 2.6924 C 0 0 0 0 0 0 -0.8469 0.4174 3.7683 O 0 0 0 0 0 0 1.0745 0.5219 2.5356 N 0 0 0 0 0 0 2.0628 0.3073 3.4462 C 0 0 0 0 0 0 3.4201 0.4024 3.1940 C 0 0 0 0 0 0 4.2260 0.0653 4.3293 C 0 0 0 0 0 0 3.4928 -0.2481 5.4406 C 0 0 0 0 0 0 1.7897 -0.1603 5.1182 S 0 0 0 0 0 0 3.9892 0.7760 1.8596 C 0 0 0 0 0 0 3.3787 0.6367 0.8037 O 0 0 0 0 0 0 5.1832 1.3564 1.8839 N 0 0 0 0 0 0 -4.7084 4.3537 -0.0311 H 0 0 0 0 0 0 -5.3099 5.3454 1.2957 H 0 0 0 0 0 0 -3.7162 4.6092 1.4115 H 0 0 0 0 0 0 -7.1335 4.2689 2.2893 H 0 0 0 0 0 0 -8.1999 2.3074 3.3493 H 0 0 0 0 0 0 -7.0413 0.1061 3.3520 H 0 0 0 0 0 0 -4.8234 -0.1289 2.2915 H 0 0 0 0 0 0 -2.7322 0.7292 2.6848 H 0 0 0 0 0 0 0.1051 -0.5717 0.1443 H 0 0 0 0 0 0 -1.3187 0.0643 -0.5984 H 0 0 0 0 0 0 -2.7310 -1.4649 0.8704 H 0 0 0 0 0 0 -0.7784 -2.7873 -1.0608 H 0 0 0 0 0 0 -2.3377 -3.4359 -0.5598 H 0 0 0 0 0 0 -2.2681 -1.9566 -1.5020 H 0 0 0 0 0 0 -0.0200 -2.7231 1.5391 H 0 0 0 0 0 0 -1.1868 -2.0691 2.6876 H 0 0 0 0 0 0 -1.5732 -3.5126 1.7863 H 0 0 0 0 0 0 1.4040 0.6571 1.5874 H 0 0 0 0 0 0 5.3053 0.0569 4.2944 H 0 0 0 0 0 0 3.8365 -0.5352 6.4243 H 0 0 0 0 0 0 5.6411 1.5339 2.7616 H 0 0 0 0 0 0 5.5818 1.6507 1.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03434277 > 11_R_10_17_13_12 > -23.1739 > 0.000119035 > 1 > 11_R_10_17_13_12 > 11_R_10_17_13_12 > ZINC03434277-3543 $$$$ ZINC03436159 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.0269 0.3164 -0.9406 C 0 0 0 0 0 0 -1.1087 1.5925 -0.1143 C 0 0 0 0 0 0 -1.8523 1.6283 0.8617 O 0 0 0 0 0 0 -0.3519 2.6173 -0.5430 N 0 0 0 0 0 0 -0.2064 3.9173 0.0142 C 0 0 0 0 0 0 -0.4883 4.2260 1.3658 C 0 0 0 0 0 0 -0.2986 5.5325 1.8551 C 0 0 0 0 0 0 0.1887 6.5527 1.0049 C 0 0 0 0 0 0 0.4689 6.2429 -0.3420 C 0 0 0 0 0 0 0.2821 4.9356 -0.8301 C 0 0 0 0 0 0 0.3845 7.8974 1.4195 N 0 0 0 0 0 0 0.5227 8.4057 2.6576 C 0 0 0 0 0 0 0.5089 7.7407 3.6902 O 0 0 0 0 0 0 0.7139 9.9211 2.7476 C 0 0 0 0 0 0 1.2533 10.4123 1.5233 O 0 0 0 0 0 0 1.4390 11.7328 1.3656 C 0 0 0 0 0 0 1.1352 12.5673 2.2175 O 0 0 0 0 0 0 2.0350 12.0800 0.0450 C 0 0 0 0 0 0 2.4644 11.0878 -0.8711 C 0 0 0 0 0 0 3.0236 11.4554 -2.1113 C 0 0 0 0 0 0 3.1595 12.8154 -2.4479 C 0 0 0 0 0 0 2.7389 13.8080 -1.5438 C 0 0 0 0 0 0 2.1811 13.4419 -0.3045 C 0 0 0 0 0 0 2.9427 15.8279 -2.0416 I 0 0 0 0 0 0 -1.6471 -0.4626 -0.4956 H 0 0 0 0 0 0 -1.3821 0.4932 -1.9557 H 0 0 0 0 0 0 -0.0013 -0.0501 -0.9815 H 0 0 0 0 0 0 0.1450 2.4534 -1.4029 H 0 0 0 0 0 0 -0.8481 3.4740 2.0522 H 0 0 0 0 0 0 -0.5415 5.7255 2.8893 H 0 0 0 0 0 0 0.8364 7.0038 -1.0145 H 0 0 0 0 0 0 0.5103 4.7264 -1.8648 H 0 0 0 0 0 0 0.4956 8.5821 0.6879 H 0 0 0 0 0 0 -0.2527 10.3813 2.9607 H 0 0 0 0 0 0 1.3846 10.1515 3.5776 H 0 0 0 0 0 0 2.3791 10.0375 -0.6334 H 0 0 0 0 0 0 3.3520 10.6948 -2.8049 H 0 0 0 0 0 0 3.5886 13.1001 -3.3976 H 0 0 0 0 0 0 1.8636 14.2172 0.3792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC03436159 > -15.1241 > 0.000122999 > 1 > ZINC03436159-3544 $$$$ ZINC03436499 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.1036 -4.1557 6.0274 C 0 0 0 0 0 0 -3.4676 -3.4314 5.0012 C 0 0 0 0 0 0 -2.9608 -4.0854 3.8480 C 0 0 0 0 0 0 -3.1129 -5.4994 3.7562 C 0 0 0 0 0 0 -3.7513 -6.2160 4.7890 C 0 0 0 0 0 0 -4.2469 -5.5484 5.9239 C 0 0 0 0 0 0 -4.8652 -6.2364 6.9261 O 0 0 0 0 0 0 -2.6592 -6.2224 2.6871 O 0 0 0 0 0 0 -2.2857 -3.2949 2.7649 C 0 0 0 0 0 0 -1.8263 -3.8191 1.7463 O 0 0 0 0 0 0 -2.1744 -1.7787 2.9574 C 0 0 0 0 0 0 -1.3478 -0.9356 1.5720 S 0 0 0 0 0 0 -1.3827 0.7969 2.1588 C 0 0 0 0 0 0 -1.9288 1.1190 3.2950 N 0 0 0 0 0 0 -2.0826 2.4660 3.6310 C 0 0 0 0 0 0 -2.6221 2.8127 4.8874 C 0 0 0 0 0 0 -2.8137 4.1657 5.2300 C 0 0 0 0 0 0 -2.4693 5.1790 4.3153 C 0 0 0 0 0 0 -1.9307 4.8387 3.0587 C 0 0 0 0 0 0 -1.7364 3.4819 2.7176 C 0 0 0 0 0 0 -1.1443 3.0800 1.3979 C 0 0 0 0 0 0 -0.9229 3.9471 0.5494 O 0 0 0 0 0 0 -0.8258 1.7594 1.2558 N 0 0 0 0 0 0 0.0857 1.3191 0.1529 C 0 0 0 0 0 0 -0.5584 1.4285 -1.2487 C 0 0 0 0 0 0 0.3440 2.3614 -2.0608 C 0 0 0 0 0 0 1.7243 2.2239 -1.4237 C 0 0 0 0 0 0 1.4421 2.0672 0.0711 C 0 0 0 0 0 0 -3.4737 4.5800 6.7686 Cl 0 0 0 0 0 0 -4.4841 -3.6418 6.8991 H 0 0 0 0 0 0 -3.3853 -2.3636 5.1338 H 0 0 0 0 0 0 -3.8545 -7.2873 4.6959 H 0 0 0 0 0 0 -4.9185 -7.1676 6.7725 H 0 0 0 0 0 0 -2.2392 -5.6757 2.0284 H 0 0 0 0 0 0 -1.6171 -1.5768 3.8720 H 0 0 0 0 0 0 -3.1738 -1.3598 3.0741 H 0 0 0 0 0 0 -2.8962 2.0432 5.5941 H 0 0 0 0 0 0 -2.6177 6.2161 4.5789 H 0 0 0 0 0 0 -1.6632 5.6182 2.3588 H 0 0 0 0 0 0 0.4160 0.2898 0.2598 H 0 0 0 0 0 0 -0.5866 0.4430 -1.7161 H 0 0 0 0 0 0 -1.5854 1.7961 -1.2271 H 0 0 0 0 0 0 -0.0036 3.3905 -1.9553 H 0 0 0 0 0 0 0.3456 2.1234 -3.1250 H 0 0 0 0 0 0 2.3717 3.0745 -1.6408 H 0 0 0 0 0 0 2.2160 1.3271 -1.8034 H 0 0 0 0 0 0 1.4158 3.0573 0.5245 H 0 0 0 0 0 0 2.2418 1.5233 0.5758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03436499 > 54.8283 > 0.000111786 > 1 > ZINC03436499-3545 $$$$ ZINC03437413 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9931 -4.8286 -3.9201 C 0 0 0 0 0 0 -0.4038 -6.0294 -3.1984 C 0 0 0 0 0 0 -0.8070 -7.3269 -3.5801 C 0 0 0 0 0 0 -0.2808 -8.4577 -2.9284 C 0 0 0 0 0 0 0.6555 -8.2956 -1.8915 C 0 0 0 0 0 0 1.0628 -7.0046 -1.5069 C 0 0 0 0 0 0 0.5335 -5.8623 -2.1485 C 0 0 0 0 0 0 0.9320 -4.6194 -1.8090 N 0 0 0 0 0 0 1.1761 -3.9632 -0.6271 C 0 0 0 0 0 0 1.3712 -2.6694 -0.7820 N 0 0 0 0 0 0 1.5909 -2.0557 0.3774 C 0 0 0 0 0 0 1.6234 -2.5978 1.5906 N 0 0 0 0 0 0 1.4134 -3.8936 1.5458 C 0 0 0 0 0 0 1.1784 -4.6568 0.5019 N 0 0 0 0 0 0 1.4399 -4.5262 2.7465 N 0 0 0 0 0 0 1.7658 -0.5588 0.3113 C 0 0 0 0 0 0 0.5138 0.0881 0.1901 O 0 0 0 0 0 0 0.4896 1.4049 0.0156 C 0 0 0 0 0 0 1.4947 2.1148 -0.0384 O 0 0 0 0 0 0 -0.8596 1.9536 -0.1089 C 0 0 0 0 0 0 -1.2266 3.2697 -0.2884 C 0 0 0 0 0 0 -2.6412 3.4127 -0.3652 C 0 0 0 0 0 0 -3.3066 2.2472 -0.2509 C 0 0 0 0 0 0 -2.2584 0.8816 -0.0329 S 0 0 0 0 0 0 -4.7749 2.3570 -0.3208 C 0 0 0 0 0 0 -4.9853 3.8938 -0.3828 C 0 0 0 0 0 0 -3.5819 4.5513 -0.5416 C 0 0 0 0 0 0 -0.2159 -4.2959 -4.4680 H 0 0 0 0 0 0 -1.7620 -5.1289 -4.6320 H 0 0 0 0 0 0 -1.4498 -4.1423 -3.2060 H 0 0 0 0 0 0 -1.5241 -7.4628 -4.3764 H 0 0 0 0 0 0 -0.5940 -9.4485 -3.2247 H 0 0 0 0 0 0 1.0651 -9.1597 -1.3898 H 0 0 0 0 0 0 1.7882 -6.8994 -0.7132 H 0 0 0 0 0 0 0.8503 -3.9560 -2.5587 H 0 0 0 0 0 0 1.0385 -5.4487 2.7694 H 0 0 0 0 0 0 1.3548 -3.9434 3.5617 H 0 0 0 0 0 0 2.3996 -0.3153 -0.5429 H 0 0 0 0 0 0 2.2794 -0.2079 1.2077 H 0 0 0 0 0 0 -0.5408 4.1014 -0.3623 H 0 0 0 0 0 0 -5.2524 1.9103 0.5519 H 0 0 0 0 0 0 -5.1522 1.8635 -1.2170 H 0 0 0 0 0 0 -5.4294 4.2281 0.5556 H 0 0 0 0 0 0 -5.6692 4.1839 -1.1810 H 0 0 0 0 0 0 -3.4173 5.3326 0.2010 H 0 0 0 0 0 0 -3.4683 4.9959 -1.5308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03437413 > -213.802 > 7.32573e-05 > 1 > ZINC03437413-3546 $$$$ ZINC03437820 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.0195 2.8558 -2.1387 C 0 0 0 0 0 0 -5.2179 1.8359 -1.3080 C 0 0 1 0 0 0 -5.5168 0.8173 -1.5562 H 0 0 0 0 0 0 -3.7185 1.9133 -1.6392 C 0 0 0 0 0 0 -3.3506 1.8740 -2.8120 O 0 0 0 0 0 0 -2.8963 2.0138 -0.5838 N 0 0 0 0 0 0 -1.4814 2.1021 -0.5016 C 0 0 0 0 0 0 -0.6137 2.0747 -1.6206 C 0 0 0 0 0 0 0.7780 2.1677 -1.4386 C 0 0 0 0 0 0 1.3113 2.2877 -0.1435 C 0 0 0 0 0 0 0.4550 2.3148 0.9731 C 0 0 0 0 0 0 -0.9489 2.2217 0.8028 C 0 0 0 0 0 0 -1.8525 2.2403 1.8471 O 0 0 0 0 0 0 -1.3509 2.3500 3.1712 C 0 0 0 0 0 0 1.8341 2.1343 -2.8017 Cl 0 0 0 0 0 0 -5.3935 2.0967 0.0887 O 0 0 0 0 0 0 -6.5181 1.6404 0.7425 C 0 0 0 0 0 0 -6.5936 1.9094 2.1223 C 0 0 0 0 0 0 -7.6959 1.4832 2.8868 C 0 0 0 0 0 0 -8.7527 0.7676 2.2766 C 0 0 0 0 0 0 -8.6857 0.5053 0.8927 C 0 0 0 0 0 0 -7.5811 0.9324 0.1308 C 0 0 0 0 0 0 -9.9065 0.3108 2.9698 N 0 0 0 0 0 0 -10.1459 0.2168 4.2876 C 0 0 0 0 0 0 -9.3559 0.5250 5.1784 O 0 0 0 0 0 0 -11.4800 -0.3189 4.6230 C 0 0 0 0 0 0 -12.0644 -0.5539 5.8376 C 0 0 0 0 0 0 -13.3620 -1.0754 5.5736 C 0 0 0 0 0 0 -13.4784 -1.1224 4.2135 C 0 0 0 0 0 0 -12.3415 -0.6658 3.6180 O 0 0 0 0 0 0 -5.6754 3.8721 -1.9446 H 0 0 0 0 0 0 -5.9062 2.6674 -3.2070 H 0 0 0 0 0 0 -7.0835 2.8204 -1.9109 H 0 0 0 0 0 0 -3.3762 2.0478 0.3068 H 0 0 0 0 0 0 -0.9862 1.9831 -2.6287 H 0 0 0 0 0 0 2.3806 2.3589 -0.0089 H 0 0 0 0 0 0 0.9026 2.4078 1.9502 H 0 0 0 0 0 0 -0.8048 3.2832 3.3151 H 0 0 0 0 0 0 -2.1850 2.3458 3.8729 H 0 0 0 0 0 0 -0.7043 1.5086 3.4242 H 0 0 0 0 0 0 -5.7942 2.4530 2.6041 H 0 0 0 0 0 0 -7.7058 1.7254 3.9385 H 0 0 0 0 0 0 -9.4818 -0.0323 0.3987 H 0 0 0 0 0 0 -7.5810 0.7050 -0.9236 H 0 0 0 0 0 0 -10.6685 -0.0333 2.4061 H 0 0 0 0 0 0 -11.6006 -0.3675 6.7960 H 0 0 0 0 0 0 -14.1140 -1.3774 6.2886 H 0 0 0 0 0 0 -14.2622 -1.4373 3.5389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC03437820 > 2_S_16_4_1_3 > 4.52889 > 0.000138874 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03437820-3547 $$$$ ZINC03437825 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.5465 -0.6379 -2.8646 C 0 0 0 0 0 0 -4.9165 0.1229 -1.6827 C 0 0 2 0 0 0 -5.1710 1.1820 -1.7270 H 0 0 0 0 0 0 -3.3813 0.0692 -1.7492 C 0 0 0 0 0 0 -2.8055 0.3728 -2.7925 O 0 0 0 0 0 0 -2.7653 -0.3115 -0.6198 N 0 0 0 0 0 0 -1.3888 -0.4712 -0.3097 C 0 0 0 0 0 0 -0.3313 -0.2111 -1.2152 C 0 0 0 0 0 0 1.0042 -0.3981 -0.8151 C 0 0 0 0 0 0 1.2924 -0.8439 0.4864 C 0 0 0 0 0 0 0.2466 -1.1035 1.3919 C 0 0 0 0 0 0 -1.1030 -0.9187 1.0008 C 0 0 0 0 0 0 -2.1821 -1.1510 1.8308 O 0 0 0 0 0 0 -1.9304 -1.5925 3.1570 C 0 0 0 0 0 0 2.2915 -0.0812 -1.9184 Cl 0 0 0 0 0 0 -5.3428 -0.4564 -0.4448 O 0 0 0 0 0 0 -6.5708 -0.1263 0.0877 C 0 0 0 0 0 0 -6.8956 -0.7134 1.3254 C 0 0 0 0 0 0 -8.1216 -0.4397 1.9603 C 0 0 0 0 0 0 -9.0533 0.4407 1.3621 C 0 0 0 0 0 0 -8.7360 1.0226 0.1174 C 0 0 0 0 0 0 -7.5082 0.7474 -0.5149 C 0 0 0 0 0 0 -10.3171 0.7631 1.9272 N 0 0 0 0 0 0 -10.7939 0.5493 3.1641 C 0 0 0 0 0 0 -10.1782 0.0076 4.0806 O 0 0 0 0 0 0 -12.1700 1.0405 3.3748 C 0 0 0 0 0 0 -12.9680 1.0014 4.4855 C 0 0 0 0 0 0 -14.1986 1.6202 4.1275 C 0 0 0 0 0 0 -14.0647 1.9945 2.8208 C 0 0 0 0 0 0 -12.8353 1.6498 2.3459 O 0 0 0 0 0 0 -6.6344 -0.6170 -2.8290 H 0 0 0 0 0 0 -5.2410 -0.2048 -3.8178 H 0 0 0 0 0 0 -5.2377 -1.6836 -2.8633 H 0 0 0 0 0 0 -3.3997 -0.5385 0.1357 H 0 0 0 0 0 0 -0.5138 0.1325 -2.2212 H 0 0 0 0 0 0 2.3195 -0.9861 0.7889 H 0 0 0 0 0 0 0.5087 -1.4440 2.3814 H 0 0 0 0 0 0 -2.8788 -1.7237 3.6780 H 0 0 0 0 0 0 -1.4142 -2.5534 3.1665 H 0 0 0 0 0 0 -1.3460 -0.8612 3.7170 H 0 0 0 0 0 0 -6.1944 -1.3865 1.7966 H 0 0 0 0 0 0 -8.3222 -0.9252 2.9032 H 0 0 0 0 0 0 -9.4317 1.6927 -0.3663 H 0 0 0 0 0 0 -7.3167 1.2194 -1.4656 H 0 0 0 0 0 0 -10.9653 1.2607 1.3364 H 0 0 0 0 0 0 -12.6861 0.5742 5.4375 H 0 0 0 0 0 0 -15.0703 1.7717 4.7480 H 0 0 0 0 0 0 -14.7138 2.4911 2.1132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC03437825 > 2_R_16_4_1_3 > 4.52889 > 9.03305e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03437825-3548 $$$$ ZINC03437880 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.2253 4.0684 1.7693 C 0 0 0 0 0 0 1.6941 3.6645 0.3678 C 0 0 0 0 0 0 1.4623 2.1905 0.0966 C 0 0 0 0 0 0 0.3146 1.7704 -0.6065 C 0 0 0 0 0 0 0.0990 0.4010 -0.8546 C 0 0 0 0 0 0 1.0116 -0.5771 -0.4090 C 0 0 0 0 0 0 2.1651 -0.1316 0.3017 C 0 0 0 0 0 0 2.3909 1.2342 0.5535 C 0 0 0 0 0 0 3.1543 -1.5180 0.7531 S 0 0 0 0 0 0 1.9566 -2.5629 -0.0171 C 0 0 0 0 0 0 0.9135 -1.9519 -0.5928 N 0 0 0 0 0 0 2.1506 -3.9657 -0.0416 N 0 0 0 0 0 0 1.2948 -4.9427 -0.3845 C 0 0 0 0 0 0 0.0961 -4.7978 -0.6136 O 0 0 0 0 0 0 1.8858 -6.3235 -0.3441 C 0 0 0 0 0 0 3.2212 -6.5623 -0.7472 C 0 0 0 0 0 0 3.7472 -7.8684 -0.7195 C 0 0 0 0 0 0 2.9444 -8.9430 -0.2954 C 0 0 0 0 0 0 1.6037 -8.7219 0.0948 C 0 0 0 0 0 0 1.0813 -7.4128 0.0577 C 0 0 0 0 0 0 0.7407 -9.7758 0.4882 N 0 0 0 0 0 0 1.0715 -11.0303 0.8262 C 0 0 0 0 0 0 0.1881 -11.8303 1.1211 O 0 0 0 0 0 0 2.5529 -11.4532 0.8863 C 0 0 2 0 0 0 2.8979 -11.1781 1.8832 H 0 0 0 0 0 0 3.6155 -10.5662 -0.2861 S 0 0 0 0 0 0 2.7387 -12.9705 0.7187 C 0 0 0 0 0 0 1.3963 5.1304 1.9467 H 0 0 0 0 0 0 0.1593 3.8771 1.8967 H 0 0 0 0 0 0 1.7582 3.5119 2.5406 H 0 0 0 0 0 0 2.7551 3.8892 0.2503 H 0 0 0 0 0 0 1.1732 4.2604 -0.3831 H 0 0 0 0 0 0 -0.4060 2.4963 -0.9565 H 0 0 0 0 0 0 -0.7790 0.0775 -1.3921 H 0 0 0 0 0 0 3.2719 1.5404 1.0977 H 0 0 0 0 0 0 3.0586 -4.2821 0.2527 H 0 0 0 0 0 0 3.8476 -5.7557 -1.1003 H 0 0 0 0 0 0 4.7647 -8.0510 -1.0337 H 0 0 0 0 0 0 0.0529 -7.2302 0.3389 H 0 0 0 0 0 0 -0.2449 -9.5733 0.5311 H 0 0 0 0 0 0 2.3973 -13.3016 -0.2626 H 0 0 0 0 0 0 3.7870 -13.2502 0.8203 H 0 0 0 0 0 0 2.1771 -13.5266 1.4704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03437880 > 24_R_26_22_27_25 > -6.67104 > 0.000164366 > 1 > 24_R_26_22_27_25 > 24_R_26_22_27_25 > ZINC03437880-3549 $$$$ ZINC03438621 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0047 2.0374 0.9265 C 0 0 0 0 0 0 -2.7400 2.5821 1.2759 O 0 0 0 0 0 0 -1.6168 2.0021 0.7303 C 0 0 0 0 0 0 -1.6439 1.0629 -0.3267 C 0 0 0 0 0 0 -0.4483 0.5034 -0.8099 C 0 0 0 0 0 0 0.7910 0.8610 -0.2315 C 0 0 0 0 0 0 0.8369 1.8171 0.8051 C 0 0 0 0 0 0 -0.3745 2.3839 1.2722 C 0 0 0 0 0 0 2.0812 2.1180 1.3247 O 0 0 0 0 0 0 2.1463 3.0229 2.4181 C 0 0 0 0 0 0 2.0313 0.2885 -0.6109 N 0 0 0 0 0 0 2.2509 -0.9474 -1.0772 C 0 0 0 0 0 0 1.3976 -1.6938 -1.5500 O 0 0 0 0 0 0 3.6574 -1.4365 -0.8892 C 0 0 0 0 0 0 4.7169 -0.7547 -1.5288 C 0 0 0 0 0 0 6.0387 -1.2262 -1.4185 C 0 0 0 0 0 0 6.3116 -2.3875 -0.6732 C 0 0 0 0 0 0 5.2658 -3.0691 -0.0223 C 0 0 0 0 0 0 3.9371 -2.5952 -0.1039 C 0 0 0 0 0 0 2.8845 -3.3291 0.6680 C 0 0 0 0 0 0 2.7285 -4.5446 0.5737 O 0 0 0 0 0 0 2.0610 -2.5056 1.5977 C 0 0 0 0 0 0 2.6676 -1.5603 2.4526 C 0 0 0 0 0 0 1.8717 -0.7317 3.2650 C 0 0 0 0 0 0 0.4661 -0.8259 3.2274 C 0 0 0 0 0 0 -0.1554 -1.7811 2.3824 C 0 0 0 0 0 0 0.6538 -2.6220 1.5836 C 0 0 0 0 0 0 -1.6198 -1.9024 2.2900 N 0 3 0 0 0 0 -2.1105 -1.9900 1.1688 O 0 0 0 0 0 0 -2.2697 -1.9580 3.3280 O 0 5 0 0 0 0 -0.4388 0.2848 4.1961 Cl 0 0 0 0 0 0 -4.0501 0.9668 1.1330 H 0 0 0 0 0 0 -4.7808 2.5203 1.5201 H 0 0 0 0 0 0 -4.2368 2.2134 -0.1245 H 0 0 0 0 0 0 -2.5703 0.7473 -0.7818 H 0 0 0 0 0 0 -0.5096 -0.2126 -1.6159 H 0 0 0 0 0 0 -0.3870 3.1064 2.0732 H 0 0 0 0 0 0 1.7714 4.0096 2.1423 H 0 0 0 0 0 0 1.5871 2.6509 3.2779 H 0 0 0 0 0 0 3.1847 3.1403 2.7275 H 0 0 0 0 0 0 2.8368 0.7567 -0.2236 H 0 0 0 0 0 0 4.5148 0.1191 -2.1328 H 0 0 0 0 0 0 6.8423 -0.7073 -1.9218 H 0 0 0 0 0 0 7.3246 -2.7576 -0.6012 H 0 0 0 0 0 0 5.4866 -3.9584 0.5528 H 0 0 0 0 0 0 3.7438 -1.4551 2.4758 H 0 0 0 0 0 0 2.3394 0.0021 3.9051 H 0 0 0 0 0 0 0.1831 -3.3333 0.9179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03438621 > 24.8979 > 7.26284e-05 > 1 > ZINC03438621-3550 $$$$ ZINC03438751 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.7966 -0.1707 -3.7188 C 0 0 0 0 0 0 1.9475 0.2745 -2.3029 C 0 0 0 0 0 0 2.0898 -0.4158 -1.1344 C 0 0 0 0 0 0 2.1608 0.5621 -0.0930 C 0 0 0 0 0 0 2.1007 1.7837 -0.6065 N 0 0 0 0 0 0 1.9724 1.6006 -1.9371 N 0 0 0 0 0 0 1.8961 2.3852 -2.5700 H 0 0 0 0 0 0 2.2495 0.4215 1.3984 C 0 0 0 0 0 0 2.0948 -1.8308 -1.0605 N 0 0 0 0 0 0 2.7146 -2.6243 -0.1755 C 0 0 0 0 0 0 3.3537 -2.2233 0.7931 O 0 0 0 0 0 0 2.6109 -4.1261 -0.4288 C 0 0 0 0 0 0 2.3776 -4.5674 -2.1774 S 0 0 0 0 0 0 3.1883 -6.1235 -2.2956 C 0 0 0 0 0 0 4.5486 -6.2869 -2.6662 C 0 0 0 0 0 0 5.6454 -5.3974 -3.0323 C 0 0 0 0 0 0 6.7908 -6.1040 -3.3076 C 0 0 0 0 0 0 6.6374 -7.8261 -3.1492 S 0 0 0 0 0 0 4.9538 -7.6562 -2.6829 C 0 0 0 0 0 0 4.1775 -8.7340 -2.3827 N 0 0 0 0 0 0 2.9380 -8.3909 -2.0490 C 0 0 0 0 0 0 2.4095 -7.1744 -1.9839 N 0 0 0 0 0 0 5.4986 -3.9494 -3.0791 C 0 0 0 0 0 0 5.0989 -3.3161 -4.2732 C 0 0 0 0 0 0 4.9615 -1.9148 -4.3182 C 0 0 0 0 0 0 5.2215 -1.1443 -3.1680 C 0 0 0 0 0 0 5.6257 -1.7750 -1.9760 C 0 0 0 0 0 0 5.7697 -3.1752 -1.9331 C 0 0 0 0 0 0 2.0633 -1.2219 -3.8291 H 0 0 0 0 0 0 0.7671 -0.0476 -4.0548 H 0 0 0 0 0 0 2.4443 0.4053 -4.3796 H 0 0 0 0 0 0 3.2788 0.2488 1.7111 H 0 0 0 0 0 0 1.8963 1.3193 1.9053 H 0 0 0 0 0 0 1.6441 -0.4126 1.7508 H 0 0 0 0 0 0 1.7153 -2.3252 -1.8542 H 0 0 0 0 0 0 3.5301 -4.5924 -0.0728 H 0 0 0 0 0 0 1.7950 -4.5427 0.1615 H 0 0 0 0 0 0 7.7455 -5.6906 -3.6008 H 0 0 0 0 0 0 2.2759 -9.2061 -1.7957 H 0 0 0 0 0 0 4.8965 -3.9055 -5.1558 H 0 0 0 0 0 0 4.6549 -1.4318 -5.2343 H 0 0 0 0 0 0 5.1075 -0.0699 -3.1929 H 0 0 0 0 0 0 5.8127 -1.1860 -1.0889 H 0 0 0 0 0 0 6.0769 -3.6518 -1.0134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03438751 > -61.0771 > 0.000138345 > 1 > ZINC03438751-3551 $$$$ ZINC03438813 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.8853 3.1573 4.3620 C 0 0 0 0 0 0 7.8805 3.0803 3.2249 C 0 0 0 0 0 0 8.1025 3.8717 2.0782 C 0 0 0 0 0 0 7.2087 3.8423 0.9914 C 0 0 0 0 0 0 6.0701 3.0115 1.0432 C 0 0 0 0 0 0 5.8433 2.2222 2.1918 C 0 0 0 0 0 0 6.7370 2.2416 3.2856 C 0 0 0 0 0 0 6.4346 1.3517 4.4928 C 0 0 0 0 0 0 5.1200 1.7614 5.1745 C 0 0 0 0 0 0 6.4310 -0.1355 4.1053 C 0 0 0 0 0 0 5.1732 3.0265 -0.1266 C 0 0 0 0 0 0 5.4707 3.8183 -1.1746 C 0 0 0 0 0 0 6.6694 4.6841 -1.2050 C 0 0 0 0 0 0 6.9267 5.4049 -2.1659 O 0 0 0 0 0 0 7.4745 4.6375 -0.1020 O 0 0 0 0 0 0 3.9390 2.1377 -0.1379 C 0 0 0 0 0 0 4.3538 0.3802 -0.3544 S 0 0 0 0 0 0 2.7382 -0.3147 -0.2131 C 0 0 0 0 0 0 1.6004 0.3614 -0.0389 N 0 0 0 0 0 0 0.5935 -0.5964 0.0228 N 0 0 0 0 0 0 1.1839 -1.7916 -0.1317 C 0 0 0 0 0 0 2.5136 -1.6331 -0.2641 N 0 0 0 0 0 0 3.4964 -2.6399 -0.4078 N 0 0 0 0 0 0 0.4467 -3.0536 -0.1197 C 0 0 0 0 0 0 -0.5155 -3.2791 0.8898 C 0 0 0 0 0 0 -1.2388 -4.4874 0.9310 C 0 0 0 0 0 0 -1.0062 -5.4784 -0.0416 C 0 0 0 0 0 0 -0.0543 -5.2569 -1.0557 C 0 0 0 0 0 0 0.6694 -4.0491 -1.0993 C 0 0 0 0 0 0 1.5665 -3.8553 -2.0970 F 0 0 0 0 0 0 9.3380 2.1813 4.5392 H 0 0 0 0 0 0 9.6899 3.8584 4.1385 H 0 0 0 0 0 0 8.4006 3.4931 5.2791 H 0 0 0 0 0 0 8.9692 4.5141 2.0209 H 0 0 0 0 0 0 4.9772 1.5816 2.2435 H 0 0 0 0 0 0 7.2154 1.4681 5.2415 H 0 0 0 0 0 0 4.2620 1.6373 4.5138 H 0 0 0 0 0 0 4.9370 1.1620 6.0666 H 0 0 0 0 0 0 5.1522 2.8070 5.4827 H 0 0 0 0 0 0 7.3845 -0.4225 3.6605 H 0 0 0 0 0 0 6.2727 -0.7684 4.9787 H 0 0 0 0 0 0 5.6470 -0.3686 3.3846 H 0 0 0 0 0 0 4.8336 3.8399 -2.0457 H 0 0 0 0 0 0 3.2878 2.4245 -0.9649 H 0 0 0 0 0 0 3.3619 2.2941 0.7744 H 0 0 0 0 0 0 3.2581 -3.1614 -1.2419 H 0 0 0 0 0 0 4.3710 -2.1648 -0.5886 H 0 0 0 0 0 0 -0.6976 -2.5173 1.6349 H 0 0 0 0 0 0 -1.9729 -4.6516 1.7075 H 0 0 0 0 0 0 -1.5607 -6.4055 -0.0136 H 0 0 0 0 0 0 0.1212 -6.0115 -1.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 M END > ZINC03438813 > 23.5663 > 6.46992e-05 > 1 > ZINC03438813-3552 $$$$ ZINC03439331 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9460 -4.6481 -1.2640 C 0 0 0 0 0 0 -4.3295 -4.1888 -1.7266 C 0 0 0 0 0 0 -4.4711 -2.9464 -2.4032 C 0 0 0 0 0 0 -5.7455 -2.5406 -2.8643 C 0 0 0 0 0 0 -6.8683 -3.3617 -2.6761 C 0 0 0 0 0 0 -6.7327 -4.5852 -2.0005 C 0 0 0 0 0 0 -5.4786 -5.0043 -1.5060 C 0 0 0 0 0 0 -5.4170 -6.2805 -0.7669 N 0 3 0 0 0 0 -6.0605 -7.2254 -1.2113 O 0 0 0 0 0 0 -4.7608 -6.3259 0.2689 O 0 5 0 0 0 0 -3.3270 -2.1131 -2.5505 N 0 0 0 0 0 0 -3.0563 -1.1796 -3.4793 C 0 0 0 0 0 0 -3.8139 -0.8714 -4.3954 O 0 0 0 0 0 0 -1.7030 -0.4771 -3.3647 C 0 0 0 0 0 0 -0.5224 -1.2784 -2.2207 S 0 0 0 0 0 0 0.8507 -0.1908 -2.4204 C 0 0 0 0 0 0 0.8436 0.9220 -3.1628 N 0 0 0 0 0 0 2.0637 1.5813 -3.1311 N 0 0 0 0 0 0 2.9592 0.9469 -2.3677 C 0 0 0 0 0 0 2.3745 -0.5245 -1.6092 S 0 0 0 0 0 0 4.2655 1.3697 -2.1480 N 0 0 0 0 0 0 4.9750 2.4584 -2.5039 C 0 0 0 0 0 0 4.7673 3.1079 -3.7390 C 0 0 0 0 0 0 5.5357 4.2351 -4.0834 C 0 0 0 0 0 0 6.5205 4.7200 -3.2019 C 0 0 0 0 0 0 6.7470 4.0744 -1.9614 C 0 0 0 0 0 0 5.9693 2.9459 -1.6293 C 0 0 0 0 0 0 7.6895 4.4754 -1.0390 O 0 0 0 0 0 0 8.4778 5.6177 -1.3401 C 0 0 0 0 0 0 -2.7721 -4.3425 -0.2318 H 0 0 0 0 0 0 -2.8462 -5.7320 -1.3203 H 0 0 0 0 0 0 -2.1419 -4.2502 -1.8822 H 0 0 0 0 0 0 -5.8860 -1.5931 -3.3641 H 0 0 0 0 0 0 -7.8351 -3.0452 -3.0402 H 0 0 0 0 0 0 -7.6025 -5.2077 -1.8448 H 0 0 0 0 0 0 -2.5577 -2.2925 -1.9217 H 0 0 0 0 0 0 -1.8809 0.5495 -3.0427 H 0 0 0 0 0 0 -1.2597 -0.4274 -4.3602 H 0 0 0 0 0 0 4.7228 0.8192 -1.4386 H 0 0 0 0 0 0 4.0229 2.7496 -4.4350 H 0 0 0 0 0 0 5.3677 4.7280 -5.0295 H 0 0 0 0 0 0 7.0887 5.5869 -3.5024 H 0 0 0 0 0 0 6.1477 2.4625 -0.6804 H 0 0 0 0 0 0 9.0763 5.4634 -2.2389 H 0 0 0 0 0 0 7.8592 6.5075 -1.4650 H 0 0 0 0 0 0 9.1651 5.8078 -0.5158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03439331 > 7.49826 > 0.000107963 > 1 > ZINC03439331-3553 $$$$ ZINC03439483 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.0525 8.9459 -1.4073 C 0 0 0 0 0 0 5.8956 8.4536 -0.2155 C 0 0 1 0 0 0 6.2944 7.4677 -0.4557 H 0 0 0 0 0 0 7.1423 9.3350 -0.0231 C 0 0 0 0 0 0 7.8355 9.6181 -0.9976 O 0 0 0 0 0 0 7.3931 9.7540 1.2296 N 0 0 0 0 0 0 8.4472 10.5655 1.7318 C 0 0 0 0 0 0 8.2715 11.1109 3.0315 C 0 0 0 0 0 0 9.2678 11.9181 3.6257 C 0 0 0 0 0 0 10.4391 12.1571 2.8924 C 0 0 0 0 0 0 10.6250 11.6257 1.6341 C 0 0 0 0 0 0 9.6515 10.8211 1.0203 C 0 0 0 0 0 0 11.8382 12.0042 1.1572 O 0 0 0 0 0 0 12.4137 12.8023 2.1590 C 0 0 0 0 0 0 11.5268 12.8873 3.2450 O 0 0 0 0 0 0 4.8637 8.3042 1.2942 S 0 0 0 0 0 0 3.9218 6.8635 0.9068 C 0 0 0 0 0 0 4.2807 5.9236 0.0251 N 0 0 0 0 0 0 3.3431 4.9056 -0.0685 N 0 0 0 0 0 0 2.3087 5.0969 0.7562 C 0 0 0 0 0 0 2.3935 6.5604 1.7217 S 0 0 0 0 0 0 1.2189 4.2427 0.8840 N 0 0 0 0 0 0 0.8233 3.1204 0.2523 C 0 0 0 0 0 0 1.7522 2.1766 -0.2344 C 0 0 0 0 0 0 1.3028 1.0091 -0.8784 C 0 0 0 0 0 0 -0.0757 0.7709 -1.0371 C 0 0 0 0 0 0 -1.0214 1.7048 -0.5470 C 0 0 0 0 0 0 -0.5567 2.8705 0.0962 C 0 0 0 0 0 0 -2.3873 1.5541 -0.6539 O 0 0 0 0 0 0 -2.8843 0.3978 -1.3118 C 0 0 0 0 0 0 4.6329 9.9333 -1.2132 H 0 0 0 0 0 0 5.6519 9.0158 -2.3163 H 0 0 0 0 0 0 4.2282 8.2671 -1.6231 H 0 0 0 0 0 0 6.6823 9.4771 1.8914 H 0 0 0 0 0 0 7.3641 10.9182 3.5849 H 0 0 0 0 0 0 9.1373 12.3384 4.6116 H 0 0 0 0 0 0 9.8475 10.4189 0.0383 H 0 0 0 0 0 0 12.6064 13.8006 1.7642 H 0 0 0 0 0 0 13.3534 12.3562 2.4867 H 0 0 0 0 0 0 0.4962 4.6427 1.4611 H 0 0 0 0 0 0 2.8146 2.3337 -0.1176 H 0 0 0 0 0 0 2.0209 0.2937 -1.2509 H 0 0 0 0 0 0 -0.3802 -0.1360 -1.5366 H 0 0 0 0 0 0 -1.2853 3.5775 0.4638 H 0 0 0 0 0 0 -2.5474 0.3530 -2.3483 H 0 0 0 0 0 0 -2.5857 -0.5147 -0.7940 H 0 0 0 0 0 0 -3.9737 0.4295 -1.3210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03439483 > 2_S_16_4_1_3 > 9.85726 > 7.54133e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03439483-3554 $$$$ ZINC03439486 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.1092 8.3281 2.5229 C 0 0 0 0 0 0 6.1297 8.0057 1.4152 C 0 0 2 0 0 0 6.3698 6.9431 1.4623 H 0 0 0 0 0 0 7.4685 8.7140 1.6850 C 0 0 0 0 0 0 8.0036 8.5849 2.7837 O 0 0 0 0 0 0 7.9815 9.4340 0.6718 N 0 0 0 0 0 0 9.1839 10.1894 0.5906 C 0 0 0 0 0 0 9.9749 10.5454 1.7219 C 0 0 0 0 0 0 11.1543 11.3100 1.5716 C 0 0 0 0 0 0 11.5171 11.7107 0.2777 C 0 0 0 0 0 0 10.7545 11.3779 -0.8208 C 0 0 0 0 0 0 9.5792 10.6201 -0.7002 C 0 0 0 0 0 0 11.3234 11.8900 -1.9418 O 0 0 0 0 0 0 12.4816 12.5594 -1.5123 C 0 0 0 0 0 0 12.5895 12.4422 -0.1169 O 0 0 0 0 0 0 5.4298 8.3622 -0.2430 S 0 0 0 0 0 0 4.2909 7.0255 -0.4148 C 0 0 0 0 0 0 4.3496 5.8722 0.2600 N 0 0 0 0 0 0 3.3215 5.0076 -0.0863 N 0 0 0 0 0 0 2.5222 5.5266 -1.0232 C 0 0 0 0 0 0 2.9616 7.1390 -1.5603 S 0 0 0 0 0 0 1.4118 4.8912 -1.5679 N 0 0 0 0 0 0 0.8001 3.7135 -1.3366 C 0 0 0 0 0 0 -0.6005 3.6359 -1.4704 C 0 0 0 0 0 0 -1.2660 2.4160 -1.2486 C 0 0 0 0 0 0 -0.5377 1.2634 -0.8976 C 0 0 0 0 0 0 0.8718 1.3219 -0.7667 C 0 0 0 0 0 0 1.5252 2.5513 -0.9908 C 0 0 0 0 0 0 1.6639 0.2439 -0.4343 O 0 0 0 0 0 0 1.0307 -0.9990 -0.1701 C 0 0 0 0 0 0 4.8308 9.3822 2.5092 H 0 0 0 0 0 0 4.1993 7.7390 2.4135 H 0 0 0 0 0 0 5.5135 8.1069 3.5119 H 0 0 0 0 0 0 7.4180 9.3963 -0.1656 H 0 0 0 0 0 0 9.6959 10.2494 2.7216 H 0 0 0 0 0 0 11.7570 11.5800 2.4257 H 0 0 0 0 0 0 9.0050 10.3768 -1.5815 H 0 0 0 0 0 0 12.4193 13.6130 -1.7870 H 0 0 0 0 0 0 13.3582 12.1146 -1.9850 H 0 0 0 0 0 0 0.8707 5.5123 -2.1475 H 0 0 0 0 0 0 -1.1797 4.5081 -1.7359 H 0 0 0 0 0 0 -2.3401 2.3638 -1.3475 H 0 0 0 0 0 0 -1.0831 0.3463 -0.7363 H 0 0 0 0 0 0 2.6005 2.5861 -0.8955 H 0 0 0 0 0 0 0.4978 -1.3691 -1.0469 H 0 0 0 0 0 0 1.7869 -1.7388 0.0921 H 0 0 0 0 0 0 0.3388 -0.9234 0.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03439486 > 2_R_16_4_1_3 > 10.2995 > 8.17956e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03439486-3555 $$$$ ZINC03439506 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3511 0.6145 -3.2018 C 0 0 0 0 0 0 0.3115 1.7628 -2.6938 O 0 0 0 0 0 0 0.2912 1.9791 -1.3327 C 0 0 0 0 0 0 -0.3702 1.1391 -0.4032 C 0 0 0 0 0 0 -0.3434 1.4427 0.9713 C 0 0 0 0 0 0 0.3420 2.5815 1.4334 C 0 0 0 0 0 0 1.0121 3.4233 0.5233 C 0 0 0 0 0 0 0.9752 3.1161 -0.8553 C 0 0 0 0 0 0 1.6488 4.5135 0.9935 N 0 0 0 0 0 0 2.8016 5.1959 0.6217 C 0 0 0 0 0 0 3.5699 4.8908 -0.4287 N 0 0 0 0 0 0 4.6531 5.7490 -0.5506 N 0 0 0 0 0 0 4.6711 6.6779 0.4117 C 0 0 0 0 0 0 3.3532 6.5665 1.5699 S 0 0 0 0 0 0 5.9083 7.9201 0.5790 S 0 0 0 0 0 0 6.4638 8.0072 -1.1535 C 0 0 0 0 0 0 7.4870 9.1096 -1.4060 C 0 0 0 0 0 0 7.3358 9.8438 -2.3784 O 0 0 0 0 0 0 8.4973 9.1688 -0.5242 N 0 0 0 0 0 0 9.5281 10.0262 -0.4721 C 0 0 0 0 0 0 9.7172 10.9878 -1.2148 O 0 0 0 0 0 0 10.4556 9.7755 0.6833 C 0 0 0 0 0 0 10.7907 8.4585 1.0816 C 0 0 0 0 0 0 11.6679 8.2440 2.1634 C 0 0 0 0 0 0 12.2241 9.3408 2.8487 C 0 0 0 0 0 0 11.9111 10.6531 2.4468 C 0 0 0 0 0 0 11.0350 10.8683 1.3649 C 0 0 0 0 0 0 -1.4201 0.6433 -2.9865 H 0 0 0 0 0 0 -0.2343 0.5823 -4.2850 H 0 0 0 0 0 0 0.0759 -0.3040 -2.7970 H 0 0 0 0 0 0 -0.9068 0.2577 -0.7194 H 0 0 0 0 0 0 -0.8510 0.7986 1.6740 H 0 0 0 0 0 0 0.3512 2.7933 2.4925 H 0 0 0 0 0 0 1.4703 3.7549 -1.5717 H 0 0 0 0 0 0 1.2993 4.8193 1.8874 H 0 0 0 0 0 0 6.8952 7.0521 -1.4545 H 0 0 0 0 0 0 5.5969 8.1787 -1.7939 H 0 0 0 0 0 0 8.4708 8.4982 0.2213 H 0 0 0 0 0 0 10.3973 7.6024 0.5528 H 0 0 0 0 0 0 11.9240 7.2376 2.4627 H 0 0 0 0 0 0 12.9005 9.1765 3.6753 H 0 0 0 0 0 0 12.3471 11.4962 2.9635 H 0 0 0 0 0 0 10.8044 11.8785 1.0538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03439506 > -18.3316 > 0.000118574 > 1 > ZINC03439506-3556 $$$$ ZINC03439629 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -12.2028 -6.0223 0.5362 C 0 0 0 0 0 0 -10.9935 -5.5557 -0.0440 O 0 0 0 0 0 0 -10.4784 -4.3574 0.4016 C 0 0 0 0 0 0 -11.0861 -3.5480 1.3928 C 0 0 0 0 0 0 -10.4866 -2.3352 1.7823 C 0 0 0 0 0 0 -9.2790 -1.9185 1.1928 C 0 0 0 0 0 0 -8.6569 -2.7169 0.2100 C 0 0 0 0 0 0 -9.2681 -3.9273 -0.1805 C 0 0 0 0 0 0 -7.5068 -2.3422 -0.3833 N 0 0 0 0 0 0 -6.3802 -1.6424 0.0350 C 0 0 0 0 0 0 -6.2316 -1.0703 1.2340 N 0 0 0 0 0 0 -5.0017 -0.4416 1.3638 N 0 0 0 0 0 0 -4.2540 -0.5600 0.2608 C 0 0 0 0 0 0 -5.0086 -1.4626 -1.0459 S 0 0 0 0 0 0 -2.6357 0.1101 0.0616 S 0 0 0 0 0 0 -2.4165 0.8544 1.7177 C 0 0 0 0 0 0 -1.0729 1.5514 1.9394 C 0 0 0 0 0 0 -0.8161 1.9983 3.0540 O 0 0 0 0 0 0 -0.2496 1.6212 0.8784 N 0 0 0 0 0 0 1.0485 2.1898 0.7543 C 0 0 0 0 0 0 1.6339 3.0445 1.7181 C 0 0 0 0 0 0 2.9212 3.5716 1.5061 C 0 0 0 0 0 0 3.6352 3.2590 0.3343 C 0 0 0 0 0 0 3.0612 2.4119 -0.6446 C 0 0 0 0 0 0 1.7713 1.8903 -0.4206 C 0 0 0 0 0 0 3.6818 2.0543 -1.8219 O 0 0 0 0 0 0 4.9861 2.5577 -2.0709 C 0 0 0 0 0 0 -12.4722 -6.9779 0.0867 H 0 0 0 0 0 0 -12.0942 -6.1823 1.6098 H 0 0 0 0 0 0 -13.0254 -5.3293 0.3546 H 0 0 0 0 0 0 -12.0120 -3.8327 1.8686 H 0 0 0 0 0 0 -10.9540 -1.7193 2.5363 H 0 0 0 0 0 0 -8.8419 -0.9803 1.5025 H 0 0 0 0 0 0 -8.8114 -4.5526 -0.9330 H 0 0 0 0 0 0 -7.3557 -2.8012 -1.2675 H 0 0 0 0 0 0 -2.5244 0.0786 2.4768 H 0 0 0 0 0 0 -3.2078 1.5842 1.8926 H 0 0 0 0 0 0 -0.6136 1.1587 0.0576 H 0 0 0 0 0 0 1.1169 3.3171 2.6257 H 0 0 0 0 0 0 3.3611 4.2215 2.2484 H 0 0 0 0 0 0 4.6193 3.6840 0.2104 H 0 0 0 0 0 0 1.3418 1.2449 -1.1726 H 0 0 0 0 0 0 5.3385 2.1840 -3.0322 H 0 0 0 0 0 0 4.9902 3.6475 -2.1197 H 0 0 0 0 0 0 5.6935 2.2266 -1.3094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03439629 > -0.495785 > 8.28604e-05 > 1 > ZINC03439629-3557 $$$$ ZINC03439632 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7721 2.0992 -2.0531 C 0 0 0 0 0 0 3.0426 2.3957 -0.7589 C 0 0 0 0 0 0 3.6489 3.2006 0.2257 C 0 0 0 0 0 0 2.9681 3.4734 1.4265 C 0 0 0 0 0 0 1.6839 2.9415 1.6511 C 0 0 0 0 0 0 1.0695 2.1224 0.6729 C 0 0 0 0 0 0 1.7574 1.8616 -0.5321 C 0 0 0 0 0 0 -0.2266 1.5549 0.8116 N 0 0 0 0 0 0 -1.0158 1.4392 1.8943 C 0 0 0 0 0 0 -0.7204 1.8295 3.0205 O 0 0 0 0 0 0 -2.3707 0.7613 1.6826 C 0 0 0 0 0 0 -2.6429 0.0862 0.0048 S 0 0 0 0 0 0 -4.2610 -0.5784 0.2230 C 0 0 0 0 0 0 -4.9761 -0.4995 1.3510 N 0 0 0 0 0 0 -6.2149 -1.1123 1.2309 N 0 0 0 0 0 0 -6.4029 -1.6333 0.0142 C 0 0 0 0 0 0 -5.0609 -1.4202 -1.0974 S 0 0 0 0 0 0 -7.5475 -2.3058 -0.3999 N 0 0 0 0 0 0 -8.6832 -2.6958 0.2109 C 0 0 0 0 0 0 -9.2698 -1.9336 1.2431 C 0 0 0 0 0 0 -10.4635 -2.3650 1.8501 C 0 0 0 0 0 0 -11.0846 -3.5563 1.4291 C 0 0 0 0 0 0 -10.5127 -4.3290 0.3885 C 0 0 0 0 0 0 -9.3160 -3.8846 -0.2106 C 0 0 0 0 0 0 -11.0508 -5.5041 -0.0904 O 0 0 0 0 0 0 -12.2468 -5.9851 0.5056 C 0 0 0 0 0 0 3.0705 2.0022 -2.8821 H 0 0 0 0 0 0 4.4726 2.8980 -2.2987 H 0 0 0 0 0 0 4.3315 1.1676 -1.9643 H 0 0 0 0 0 0 4.6349 3.6130 0.0656 H 0 0 0 0 0 0 3.4297 4.0942 2.1803 H 0 0 0 0 0 0 1.1911 3.1823 2.5806 H 0 0 0 0 0 0 1.3024 1.2424 -1.2915 H 0 0 0 0 0 0 -0.6186 1.1329 -0.0175 H 0 0 0 0 0 0 -2.4637 -0.0437 2.4127 H 0 0 0 0 0 0 -3.1505 1.4892 1.9094 H 0 0 0 0 0 0 -7.4247 -2.7292 -1.3059 H 0 0 0 0 0 0 -8.8158 -1.0122 1.5779 H 0 0 0 0 0 0 -10.9036 -1.7770 2.6418 H 0 0 0 0 0 0 -11.9988 -3.8533 1.9197 H 0 0 0 0 0 0 -8.8866 -4.4819 -1.0009 H 0 0 0 0 0 0 -12.1086 -6.1897 1.5681 H 0 0 0 0 0 0 -13.0684 -5.2792 0.3764 H 0 0 0 0 0 0 -12.5373 -6.9195 0.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03439632 > -4.0941 > 0.000132172 > 1 > ZINC03439632-3558 $$$$ ZINC03439644 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.3182 10.1907 -1.1740 C 0 0 0 0 0 0 9.7137 10.7393 0.1872 C 0 0 0 0 0 0 10.7375 11.7074 0.2642 C 0 0 0 0 0 0 11.1272 12.2347 1.5087 C 0 0 0 0 0 0 10.4907 11.7983 2.6839 C 0 0 0 0 0 0 9.4681 10.8336 2.6165 C 0 0 0 0 0 0 9.0749 10.2884 1.3698 C 0 0 0 0 0 0 8.0369 9.3250 1.2367 N 0 0 0 0 0 0 7.4632 8.5250 2.1519 C 0 0 0 0 0 0 7.7590 8.4989 3.3435 O 0 0 0 0 0 0 6.3702 7.5845 1.6414 C 0 0 0 0 0 0 6.1762 7.5459 -0.1775 S 0 0 0 0 0 0 4.8742 6.3639 -0.3005 C 0 0 0 0 0 0 4.2590 5.7906 0.7397 N 0 0 0 0 0 0 3.2716 4.9014 0.3405 N 0 0 0 0 0 0 3.1696 4.8270 -0.9901 C 0 0 0 0 0 0 4.2820 5.8561 -1.8764 S 0 0 0 0 0 0 2.2702 4.0206 -1.6789 N 0 0 0 0 0 0 1.2841 3.1841 -1.3014 C 0 0 0 0 0 0 0.1363 3.0752 -2.1116 C 0 0 0 0 0 0 -0.9043 2.1995 -1.7504 C 0 0 0 0 0 0 -0.8041 1.4216 -0.5813 C 0 0 0 0 0 0 0.3465 1.5127 0.2403 C 0 0 0 0 0 0 1.3809 2.3954 -0.1333 C 0 0 0 0 0 0 0.5321 0.7851 1.3962 O 0 0 0 0 0 0 -0.5068 -0.0871 1.8152 C 0 0 0 0 0 0 8.2784 10.4324 -1.3957 H 0 0 0 0 0 0 9.9356 10.6119 -1.9677 H 0 0 0 0 0 0 9.4391 9.1071 -1.1987 H 0 0 0 0 0 0 11.2321 12.0526 -0.6320 H 0 0 0 0 0 0 11.9121 12.9753 1.5619 H 0 0 0 0 0 0 10.7832 12.2040 3.6413 H 0 0 0 0 0 0 8.9951 10.5334 3.5390 H 0 0 0 0 0 0 7.7049 9.1644 0.2977 H 0 0 0 0 0 0 5.4268 7.8836 2.0996 H 0 0 0 0 0 0 6.5941 6.5788 1.9996 H 0 0 0 0 0 0 2.2611 4.2253 -2.6650 H 0 0 0 0 0 0 0.0367 3.6646 -3.0114 H 0 0 0 0 0 0 -1.7839 2.1242 -2.3724 H 0 0 0 0 0 0 -1.6221 0.7611 -0.3378 H 0 0 0 0 0 0 2.2575 2.4542 0.4949 H 0 0 0 0 0 0 -0.6903 -0.8708 1.0790 H 0 0 0 0 0 0 -0.2148 -0.5722 2.7465 H 0 0 0 0 0 0 -1.4330 0.4575 2.0038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03439644 > -7.05455 > 5.61501e-05 > 1 > ZINC03439644-3559 $$$$ ZINC03439652 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3434 4.0428 1.7613 C 0 0 0 0 0 0 1.1912 3.5452 0.4403 O 0 0 0 0 0 0 1.3075 2.1875 0.2391 C 0 0 0 0 0 0 1.1404 1.7208 -1.0786 C 0 0 0 0 0 0 1.2412 0.3496 -1.3811 C 0 0 0 0 0 0 1.5090 -0.5887 -0.3567 C 0 0 0 0 0 0 1.6860 -0.1235 0.9629 C 0 0 0 0 0 0 1.5841 1.2489 1.2625 C 0 0 0 0 0 0 1.6417 -1.9872 -0.5741 N 0 0 0 0 0 0 1.3041 -2.7371 -1.6382 C 0 0 0 0 0 0 0.7845 -2.3025 -2.6623 O 0 0 0 0 0 0 1.5895 -4.2364 -1.5362 C 0 0 0 0 0 0 2.2137 -4.7940 0.0900 S 0 0 0 0 0 0 2.3847 -6.5165 -0.2449 C 0 0 0 0 0 0 2.1253 -7.0974 -1.4217 N 0 0 0 0 0 0 2.3493 -8.4662 -1.3918 N 0 0 0 0 0 0 2.7758 -8.8805 -0.1945 C 0 0 0 0 0 0 2.9349 -7.6156 1.0125 S 0 0 0 0 0 0 3.0833 -10.1963 0.1339 N 0 0 0 0 0 0 2.9941 -11.3739 -0.5144 C 0 0 0 0 0 0 3.1943 -11.4707 -1.9076 C 0 0 0 0 0 0 3.1059 -12.7194 -2.5499 C 0 0 0 0 0 0 2.8229 -13.8817 -1.8077 C 0 0 0 0 0 0 2.6272 -13.8028 -0.4068 C 0 0 0 0 0 0 2.7186 -12.5447 0.2235 C 0 0 0 0 0 0 2.3500 -14.8856 0.3997 O 0 0 0 0 0 0 2.2353 -16.1631 -0.2099 C 0 0 0 0 0 0 0.5906 3.6278 2.4329 H 0 0 0 0 0 0 2.3380 3.8296 2.1553 H 0 0 0 0 0 0 1.2173 5.1254 1.7543 H 0 0 0 0 0 0 0.9332 2.4259 -1.8701 H 0 0 0 0 0 0 1.1146 0.0476 -2.4094 H 0 0 0 0 0 0 1.8977 -0.8171 1.7632 H 0 0 0 0 0 0 1.7231 1.5561 2.2873 H 0 0 0 0 0 0 2.0099 -2.5271 0.1955 H 0 0 0 0 0 0 0.6690 -4.7728 -1.7704 H 0 0 0 0 0 0 2.3145 -4.4947 -2.3090 H 0 0 0 0 0 0 3.2556 -10.3047 1.1207 H 0 0 0 0 0 0 3.4201 -10.5940 -2.4971 H 0 0 0 0 0 0 3.2572 -12.7836 -3.6173 H 0 0 0 0 0 0 2.7633 -14.8204 -2.3369 H 0 0 0 0 0 0 2.5651 -12.4947 1.2911 H 0 0 0 0 0 0 2.0080 -16.9070 0.5536 H 0 0 0 0 0 0 1.4266 -16.1846 -0.9417 H 0 0 0 0 0 0 3.1678 -16.4601 -0.6917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03439652 > -5.27103 > 8.46204e-05 > 1 > ZINC03439652-3560 $$$$ ZINC03439672 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.1527 -3.1731 9.9068 C 0 0 0 0 0 0 4.1176 -3.1633 8.9346 O 0 0 0 0 0 0 3.9217 -2.0103 8.2052 C 0 0 0 0 0 0 4.6765 -0.8232 8.3726 C 0 0 0 0 0 0 4.4012 0.3087 7.5819 C 0 0 0 0 0 0 3.3768 0.2697 6.6183 C 0 0 0 0 0 0 2.6211 -0.9074 6.4337 C 0 0 0 0 0 0 2.8981 -2.0350 7.2355 C 0 0 0 0 0 0 1.6255 -0.9754 5.5286 N 0 0 0 0 0 0 1.4112 -0.4125 4.2752 C 0 0 0 0 0 0 2.2173 0.4738 3.6822 N 0 0 0 0 0 0 1.7443 0.8582 2.4360 N 0 0 0 0 0 0 0.5962 0.2482 2.1204 C 0 0 0 0 0 0 -0.0079 -0.8608 3.3440 S 0 0 0 0 0 0 -0.2955 0.4896 0.6189 S 0 0 0 0 0 0 0.8315 1.6684 -0.2090 C 0 0 0 0 0 0 0.3810 2.1237 -1.5982 C 0 0 0 0 0 0 1.1334 2.8313 -2.2618 O 0 0 0 0 0 0 -0.8288 1.7017 -2.0066 N 0 0 0 0 0 0 -1.5230 1.9457 -3.2236 C 0 0 0 0 0 0 -2.6558 1.1302 -3.4877 C 0 0 0 0 0 0 -3.4216 1.3017 -4.6630 C 0 0 0 0 0 0 -3.0301 2.3082 -5.5575 C 0 0 0 0 0 0 -1.9378 3.1114 -5.3084 C 0 0 0 0 0 0 -1.1595 2.9623 -4.1492 C 0 0 0 0 0 0 -1.7878 3.9998 -6.3238 O 0 0 0 0 0 0 -2.8237 3.7257 -7.2313 C 0 0 0 0 0 0 -3.5992 2.6640 -6.7366 O 0 0 0 0 0 0 6.1286 -2.9979 9.4520 H 0 0 0 0 0 0 4.9765 -2.4287 10.6844 H 0 0 0 0 0 0 5.1848 -4.1505 10.3882 H 0 0 0 0 0 0 5.4702 -0.7535 9.1005 H 0 0 0 0 0 0 4.9769 1.2128 7.7141 H 0 0 0 0 0 0 3.1790 1.1532 6.0290 H 0 0 0 0 0 0 2.3304 -2.9453 7.1136 H 0 0 0 0 0 0 0.9691 -1.7142 5.7249 H 0 0 0 0 0 0 1.8184 1.2141 -0.3053 H 0 0 0 0 0 0 0.9481 2.5552 0.4149 H 0 0 0 0 0 0 -1.2812 1.0847 -1.3475 H 0 0 0 0 0 0 -2.9461 0.3587 -2.7897 H 0 0 0 0 0 0 -4.2810 0.6819 -4.8698 H 0 0 0 0 0 0 -0.3200 3.6224 -3.9946 H 0 0 0 0 0 0 -2.3990 3.4502 -8.1973 H 0 0 0 0 0 0 -3.4484 4.6116 -7.3511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03439672 > 7.79173 > 7.8488e-05 > 1 > ZINC03439672-3561 $$$$ ZINC03439723 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1049 0.2754 -2.9462 C 0 0 0 0 0 0 0.8544 1.0550 -2.2479 O 0 0 0 0 0 0 0.4868 1.6174 -1.0444 C 0 0 0 0 0 0 -0.7801 1.4380 -0.4362 C 0 0 0 0 0 0 -1.0657 2.0465 0.8009 C 0 0 0 0 0 0 -0.0961 2.8391 1.4426 C 0 0 0 0 0 0 1.1663 3.0343 0.8478 C 0 0 0 0 0 0 1.4483 2.4153 -0.3905 C 0 0 0 0 0 0 2.0795 3.7872 1.4911 N 0 0 0 0 0 0 3.0771 4.6620 1.0748 C 0 0 0 0 0 0 3.3900 4.9202 -0.1986 N 0 0 0 0 0 0 4.4281 5.8345 -0.3060 N 0 0 0 0 0 0 4.8684 6.2429 0.8895 C 0 0 0 0 0 0 4.0336 5.5304 2.2633 S 0 0 0 0 0 0 6.1737 7.3990 1.1444 S 0 0 0 0 0 0 6.5869 7.7708 -0.5978 C 0 0 0 0 0 0 7.7190 8.7810 -0.7942 C 0 0 0 0 0 0 8.0198 9.1156 -1.9371 O 0 0 0 0 0 0 8.3163 9.2385 0.3181 N 0 0 0 0 0 0 9.3788 10.1632 0.4969 C 0 0 0 0 0 0 10.0603 10.8105 -0.5620 C 0 0 0 0 0 0 11.1034 11.7129 -0.2854 C 0 0 0 0 0 0 11.4729 11.9746 1.0455 C 0 0 0 0 0 0 10.7997 11.3340 2.1025 C 0 0 0 0 0 0 9.7469 10.4226 1.8371 C 0 0 0 0 0 0 9.0409 9.7562 2.8201 O 0 0 0 0 0 0 9.3874 9.9952 4.1762 C 0 0 0 0 0 0 -0.4044 -0.5996 -2.3679 H 0 0 0 0 0 0 -0.9885 0.8631 -3.1990 H 0 0 0 0 0 0 0.3318 -0.0803 -3.8793 H 0 0 0 0 0 0 -1.5488 0.8370 -0.8972 H 0 0 0 0 0 0 -2.0333 1.9048 1.2590 H 0 0 0 0 0 0 -0.3380 3.2987 2.3897 H 0 0 0 0 0 0 2.4140 2.5419 -0.8574 H 0 0 0 0 0 0 1.9130 3.8514 2.4823 H 0 0 0 0 0 0 6.8675 6.8474 -1.1056 H 0 0 0 0 0 0 5.6999 8.1555 -1.1024 H 0 0 0 0 0 0 7.9454 8.8664 1.1826 H 0 0 0 0 0 0 9.8046 10.6338 -1.5952 H 0 0 0 0 0 0 11.6190 12.2032 -1.0986 H 0 0 0 0 0 0 12.2743 12.6680 1.2561 H 0 0 0 0 0 0 11.1120 11.5605 3.1099 H 0 0 0 0 0 0 10.4187 9.7050 4.3815 H 0 0 0 0 0 0 9.2448 11.0426 4.4457 H 0 0 0 0 0 0 8.7432 9.3988 4.8222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03439723 > -8.5602 > 5.74034e-05 > 1 > ZINC03439723-3562 $$$$ ZINC03442105 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0325 0.9527 -0.0293 C 0 0 0 0 0 0 0.5864 -0.4683 0.3444 C 0 0 1 0 0 0 1.4548 -0.9995 0.7376 H 0 0 0 0 0 0 -0.4782 -0.4554 1.4622 C 0 0 0 0 0 0 -0.8885 -1.8747 1.9025 C 0 0 0 0 0 0 -1.1533 -2.7913 0.7336 C 0 0 0 0 0 0 -0.6956 -2.4689 -0.5168 C 0 0 0 0 0 0 -1.1506 -3.6532 -1.6987 S 0 0 0 0 0 0 -1.9945 -4.6172 -0.5010 C 0 0 0 0 0 0 -1.8758 -4.0383 0.7514 C 0 0 0 0 0 0 -2.4810 -4.6554 1.9762 C 0 0 0 0 0 0 -3.5579 -5.2432 1.9783 O 0 0 0 0 0 0 -1.7296 -4.6161 3.0694 N 0 0 0 0 0 0 -2.6771 -5.7598 -0.7893 N 0 0 0 0 0 0 -2.6736 -6.5195 -1.8986 C 0 0 0 0 0 0 -1.9671 -6.3154 -2.8833 O 0 0 0 0 0 0 -3.6090 -7.7279 -1.9014 C 0 0 0 0 0 0 -4.4218 -8.0698 -0.3050 S 0 0 0 0 0 0 -5.5153 -9.4302 -0.5858 C 0 0 0 0 0 0 -6.4197 -9.8815 0.3925 C 0 0 0 0 0 0 -6.5448 -9.2937 1.6722 C 0 0 0 0 0 0 -7.4794 -9.8118 2.5890 C 0 0 0 0 0 0 -8.2824 -10.9097 2.2281 C 0 0 0 0 0 0 -8.1482 -11.4858 0.9500 C 0 0 0 0 0 0 -7.2203 -10.9819 0.0190 C 0 0 0 0 0 0 -7.1082 -11.5437 -1.1940 N 0 0 0 0 0 0 -6.2180 -11.0263 -2.0297 C 0 0 0 0 0 0 -5.4133 -9.9995 -1.7946 N 0 0 0 0 0 0 0.0852 -1.2506 -0.8879 C 0 0 0 0 0 0 1.4391 1.4789 0.8348 H 0 0 0 0 0 0 1.8088 0.9311 -0.7950 H 0 0 0 0 0 0 0.2009 1.5426 -0.4165 H 0 0 0 0 0 0 -0.1266 0.1106 2.3254 H 0 0 0 0 0 0 -1.3628 0.0669 1.0940 H 0 0 0 0 0 0 -0.0883 -2.2903 2.5147 H 0 0 0 0 0 0 -1.7665 -1.8046 2.5459 H 0 0 0 0 0 0 -0.8124 -4.2055 3.0227 H 0 0 0 0 0 0 -2.0789 -5.0603 3.9024 H 0 0 0 0 0 0 -3.2858 -6.1015 -0.0532 H 0 0 0 0 0 0 -4.3745 -7.5661 -2.6603 H 0 0 0 0 0 0 -3.0418 -8.6080 -2.2049 H 0 0 0 0 0 0 -5.9339 -8.4486 1.9578 H 0 0 0 0 0 0 -7.5808 -9.3652 3.5697 H 0 0 0 0 0 0 -9.0008 -11.3089 2.9297 H 0 0 0 0 0 0 -8.7602 -12.3271 0.6640 H 0 0 0 0 0 0 -6.1402 -11.4895 -3.0024 H 0 0 0 0 0 0 -0.5566 -0.6091 -1.4931 H 0 0 0 0 0 0 0.9265 -1.5255 -1.5254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03442105 > 2_S_29_4_1_3 > -114.373 > 8.43653e-05 > 1 > 2_S_29_4_1_3 > 2_S_29_4_1_3 > ZINC03442105-3563 $$$$ ZINC03442108 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 13.7345 4.0206 0.4489 C 0 0 0 0 0 0 12.3605 3.3740 0.2205 C 0 0 2 0 0 0 12.4982 2.2916 0.2046 H 0 0 0 0 0 0 11.7638 3.7726 -1.1463 C 0 0 0 0 0 0 10.4164 3.0781 -1.4268 C 0 0 0 0 0 0 9.4799 3.1288 -0.2448 C 0 0 0 0 0 0 9.9588 3.4166 1.0061 C 0 0 0 0 0 0 8.6940 3.4515 2.1918 S 0 0 0 0 0 0 7.4706 3.0824 0.9905 C 0 0 0 0 0 0 8.0556 2.9090 -0.2526 C 0 0 0 0 0 0 7.2531 2.5627 -1.4706 C 0 0 0 0 0 0 6.1264 2.9973 -1.6869 O 0 0 0 0 0 0 7.7983 1.6633 -2.2800 N 0 0 0 0 0 0 6.1388 3.0007 1.2631 N 0 0 0 0 0 0 5.4941 2.9287 2.4407 C 0 0 0 0 0 0 6.0459 2.8738 3.5374 O 0 0 0 0 0 0 3.9675 2.8938 2.3820 C 0 0 0 0 0 0 3.2697 2.7342 0.7047 S 0 0 0 0 0 0 1.5134 2.8197 0.8871 C 0 0 0 0 0 0 0.6450 2.8743 -0.2181 C 0 0 0 0 0 0 1.0875 2.8743 -1.5609 C 0 0 0 0 0 0 0.1451 2.9322 -2.6054 C 0 0 0 0 0 0 -1.2293 2.9896 -2.3086 C 0 0 0 0 0 0 -1.6569 2.9894 -0.9667 C 0 0 0 0 0 0 -0.7305 2.9327 0.0917 C 0 0 0 0 0 0 -1.1575 2.9347 1.3634 N 0 0 0 0 0 0 -0.2395 2.8808 2.3188 C 0 0 0 0 0 0 1.0744 2.8232 2.1532 N 0 0 0 0 0 0 11.3805 3.6983 1.3677 C 0 0 0 0 0 0 14.1623 3.7058 1.4014 H 0 0 0 0 0 0 14.4382 3.7397 -0.3352 H 0 0 0 0 0 0 13.6659 5.1090 0.4596 H 0 0 0 0 0 0 11.6104 4.8530 -1.1571 H 0 0 0 0 0 0 12.4648 3.5557 -1.9530 H 0 0 0 0 0 0 10.6127 2.0386 -1.6892 H 0 0 0 0 0 0 9.9583 3.5378 -2.3035 H 0 0 0 0 0 0 8.6852 1.2551 -2.0375 H 0 0 0 0 0 0 7.2718 1.3678 -3.0854 H 0 0 0 0 0 0 5.5281 2.9882 0.4531 H 0 0 0 0 0 0 3.5867 3.8079 2.8378 H 0 0 0 0 0 0 3.6133 2.0630 2.9927 H 0 0 0 0 0 0 2.1413 2.8326 -1.7988 H 0 0 0 0 0 0 0.4778 2.9340 -3.6353 H 0 0 0 0 0 0 -1.9545 3.0347 -3.1084 H 0 0 0 0 0 0 -2.7084 3.0341 -0.7294 H 0 0 0 0 0 0 -0.5994 2.8836 3.3372 H 0 0 0 0 0 0 11.4598 4.7541 1.6300 H 0 0 0 0 0 0 11.6556 3.1419 2.2647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03442108 > 2_R_29_4_1_3 > -114.373 > 0.000125261 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC03442108-3564 $$$$ ZINC03443802 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.5967 3.4872 3.8184 C 0 0 0 0 0 0 -5.3733 2.5783 2.5958 C 0 0 2 0 0 0 -5.4782 1.5526 2.9504 H 0 0 0 0 0 0 -3.9562 2.7286 2.0143 C 0 0 0 0 0 0 -3.2703 3.7032 2.3192 O 0 0 0 0 0 0 -3.5413 1.7606 1.1805 N 0 0 0 0 0 0 -2.3177 1.6629 0.4668 C 0 0 0 0 0 0 -1.1045 2.2322 0.9225 C 0 0 0 0 0 0 0.0768 2.0713 0.1763 C 0 0 0 0 0 0 0.0555 1.3364 -1.0219 C 0 0 0 0 0 0 -1.1451 0.7576 -1.4745 C 0 0 0 0 0 0 -2.3420 0.9134 -0.7315 C 0 0 0 0 0 0 -3.5560 0.3790 -1.1112 O 0 0 0 0 0 0 -3.6100 -0.3967 -2.3002 C 0 0 0 0 0 0 1.5541 2.7659 0.7326 Cl 0 0 0 0 0 0 -6.6612 2.8980 1.3449 S 0 0 0 0 0 0 -6.7787 1.2976 0.4970 C 0 0 0 0 0 0 -7.6753 1.4010 -0.5672 N 0 0 0 0 0 0 -8.1371 2.2776 -0.7421 H 0 0 0 0 0 0 -7.9646 0.3921 -1.4010 C 0 0 0 0 0 0 -8.7520 0.5152 -2.3368 O 0 0 0 0 0 0 -7.2544 -0.8975 -1.1133 C 0 0 0 0 0 0 -7.4517 -2.0444 -1.9104 C 0 0 0 0 0 0 -6.7578 -3.2333 -1.6119 C 0 0 0 0 0 0 -5.8700 -3.2740 -0.5190 C 0 0 0 0 0 0 -5.6744 -2.1289 0.2781 C 0 0 0 0 0 0 -6.3643 -0.9345 -0.0130 C 0 0 0 0 0 0 -6.1449 0.1993 0.7857 N 0 0 0 0 0 0 -4.8343 3.3190 4.5803 H 0 0 0 0 0 0 -5.5573 4.5414 3.5407 H 0 0 0 0 0 0 -6.5676 3.2990 4.2761 H 0 0 0 0 0 0 -4.2273 1.0596 0.9238 H 0 0 0 0 0 0 -1.0579 2.7898 1.8458 H 0 0 0 0 0 0 0.9649 1.2146 -1.5919 H 0 0 0 0 0 0 -1.1195 0.1985 -2.3968 H 0 0 0 0 0 0 -4.6304 -0.7427 -2.4619 H 0 0 0 0 0 0 -3.3228 0.1898 -3.1737 H 0 0 0 0 0 0 -2.9727 -1.2790 -2.2289 H 0 0 0 0 0 0 -8.1337 -2.0098 -2.7487 H 0 0 0 0 0 0 -6.9082 -4.1134 -2.2207 H 0 0 0 0 0 0 -5.3384 -4.1861 -0.2897 H 0 0 0 0 0 0 -4.9894 -2.1702 1.1127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC03443802 > 2_R_16_4_1_3 > -33.0912 > 0.000146835 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03443802-3565 $$$$ ZINC03443802 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.9933 4.5021 2.6401 C 0 0 0 0 0 0 -5.6937 3.2393 1.8098 C 0 0 2 0 0 0 -5.9539 2.3884 2.4390 H 0 0 0 0 0 0 -4.1983 3.1282 1.4600 C 0 0 0 0 0 0 -3.4460 4.0844 1.6465 O 0 0 0 0 0 0 -3.7860 1.9513 0.9679 N 0 0 0 0 0 0 -2.4928 1.5726 0.5214 C 0 0 0 0 0 0 -1.3051 2.1042 1.0786 C 0 0 0 0 0 0 -0.0495 1.6718 0.6163 C 0 0 0 0 0 0 0.0279 0.7017 -0.3977 C 0 0 0 0 0 0 -1.1488 0.1605 -0.9488 C 0 0 0 0 0 0 -2.4209 0.5898 -0.4932 C 0 0 0 0 0 0 -3.6129 0.1018 -0.9892 O 0 0 0 0 0 0 -3.5676 -0.7362 -2.1355 C 0 0 0 0 0 0 1.3962 2.3195 1.2983 Cl 0 0 0 0 0 0 -6.7589 3.2196 0.3273 S 0 0 0 0 0 0 -6.8245 1.5052 -0.1625 C 0 0 0 0 0 0 -7.4499 1.2756 -1.3045 N 0 0 0 0 0 0 -8.5366 -1.1232 -2.9212 H 0 0 0 0 0 0 -7.5568 0.0026 -1.6965 C 0 0 0 0 0 0 -8.2120 -0.2420 -2.8673 O 0 0 0 0 0 0 -7.0252 -1.0515 -0.9299 C 0 0 0 0 0 0 -7.1001 -2.4085 -1.3207 C 0 0 0 0 0 0 -6.5325 -3.4031 -0.5017 C 0 0 0 0 0 0 -5.8933 -3.0451 0.6994 C 0 0 0 0 0 0 -5.8204 -1.6912 1.0779 C 0 0 0 0 0 0 -6.3792 -0.6802 0.2732 C 0 0 0 0 0 0 -6.2844 0.6052 0.6505 N 0 0 0 0 0 0 -5.3766 4.5416 3.5388 H 0 0 0 0 0 0 -5.7977 5.4082 2.0649 H 0 0 0 0 0 0 -7.0366 4.5262 2.9537 H 0 0 0 0 0 0 -4.5339 1.2870 0.7797 H 0 0 0 0 0 0 -1.3395 2.8417 1.8665 H 0 0 0 0 0 0 0.9940 0.3706 -0.7494 H 0 0 0 0 0 0 -1.0458 -0.5865 -1.7201 H 0 0 0 0 0 0 -4.5821 -0.9464 -2.4719 H 0 0 0 0 0 0 -3.0441 -0.2561 -2.9635 H 0 0 0 0 0 0 -3.0920 -1.6912 -1.9092 H 0 0 0 0 0 0 -7.5743 -2.7025 -2.2445 H 0 0 0 0 0 0 -6.5840 -4.4444 -0.7940 H 0 0 0 0 0 0 -5.4564 -3.8075 1.3290 H 0 0 0 0 0 0 -5.3254 -1.4139 1.9960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC03443802 > 2_R_16_4_1_3 > -123.492 > 0.000138823 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03443802-3566 $$$$ ZINC03444045 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.6464 5.6757 -0.0435 C 0 0 0 0 0 0 -3.3150 4.9524 -0.0307 C 0 0 0 0 0 0 -2.3551 5.2232 -1.0270 C 0 0 0 0 0 0 -1.1168 4.5525 -1.0224 C 0 0 0 0 0 0 -0.8319 3.6007 -0.0151 C 0 0 0 0 0 0 -1.7950 3.3297 0.9781 C 0 0 0 0 0 0 -3.0332 4.0021 0.9718 C 0 0 0 0 0 0 -1.5156 2.4050 1.9474 O 0 0 0 0 0 0 0.3743 2.8662 0.0938 N 0 0 0 0 0 0 1.4626 2.8512 -0.6885 C 0 0 0 0 0 0 1.6551 3.5922 -1.6491 O 0 0 0 0 0 0 2.5349 1.8948 -0.2498 C 0 0 0 0 0 0 2.2133 0.6470 0.3328 C 0 0 0 0 0 0 3.2364 -0.2389 0.7237 C 0 0 0 0 0 0 4.5917 0.0988 0.5349 C 0 0 0 0 0 0 4.9188 1.3399 -0.0642 C 0 0 0 0 0 0 3.8922 2.2239 -0.4582 C 0 0 0 0 0 0 6.6236 1.8570 -0.3334 S 0 0 0 0 0 0 7.3760 0.7776 -0.9910 O 0 0 0 0 0 0 6.6403 3.2226 -0.8796 O 0 0 0 0 0 0 7.2840 2.0031 1.2664 N 0 0 0 0 0 0 8.4744 1.2446 1.6484 C 0 0 0 0 0 0 8.6445 1.4413 3.1689 C 0 0 0 0 0 0 7.5482 2.4223 3.4644 C 0 0 0 0 0 0 6.8172 2.7001 2.3142 C 0 0 0 0 0 0 5.7525 3.6208 2.3466 C 0 0 0 0 0 0 5.4324 4.2379 3.5762 C 0 0 0 0 0 0 6.1717 3.9396 4.7455 C 0 0 0 0 0 0 7.2466 3.0250 4.6981 C 0 0 0 0 0 0 5.7866 -1.0338 1.0618 Cl 0 0 0 0 0 0 -5.3765 5.1107 -0.6236 H 0 0 0 0 0 0 -5.0333 5.8016 0.9681 H 0 0 0 0 0 0 -4.5474 6.6661 -0.4893 H 0 0 0 0 0 0 -2.5613 5.9472 -1.8025 H 0 0 0 0 0 0 -0.4068 4.7872 -1.8006 H 0 0 0 0 0 0 -3.7726 3.7943 1.7310 H 0 0 0 0 0 0 -2.2197 2.3085 2.5709 H 0 0 0 0 0 0 0.3782 2.2478 0.8912 H 0 0 0 0 0 0 1.1828 0.3523 0.4757 H 0 0 0 0 0 0 2.9829 -1.1889 1.1716 H 0 0 0 0 0 0 4.1515 3.1661 -0.9218 H 0 0 0 0 0 0 8.3726 0.1906 1.3886 H 0 0 0 0 0 0 9.3304 1.6388 1.0993 H 0 0 0 0 0 0 9.6223 1.8494 3.4260 H 0 0 0 0 0 0 8.4816 0.5142 3.7191 H 0 0 0 0 0 0 5.1997 3.8698 1.4534 H 0 0 0 0 0 0 4.6218 4.9505 3.6207 H 0 0 0 0 0 0 5.9186 4.4223 5.6786 H 0 0 0 0 0 0 7.8229 2.7994 5.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03444045 > 4.23718 > 0.000146205 > 1 > ZINC03444045-3567 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.5926 -0.4411 -4.5407 C 0 0 0 0 0 0 0.8792 -0.6093 -3.4174 C 0 0 0 0 0 0 1.3604 -1.3975 -2.2096 C 0 0 0 0 0 0 1.4527 -0.5516 -0.9951 N 0 0 0 0 0 0 2.6547 0.0404 -0.7224 C 0 0 0 0 0 0 3.6486 -0.0690 -1.4458 O 0 0 0 0 0 0 2.6993 0.8271 0.5414 C 0 0 0 0 0 0 3.7907 1.5518 1.1226 C 0 0 0 0 0 0 3.4280 2.1328 2.3130 C 0 0 0 0 0 0 1.7645 1.8168 2.7238 S 0 0 0 0 0 0 1.5474 0.8791 1.2740 C 0 0 0 0 0 0 0.3374 0.3056 0.9778 N 0 0 0 0 0 0 0.3135 -0.3701 -0.1372 C 0 0 0 0 0 0 -1.2239 -1.1616 -0.7458 S 0 0 0 0 0 0 -2.4074 -0.6997 0.5647 C 0 0 0 0 0 0 -3.8411 -1.1797 0.4105 C 0 0 0 0 0 0 -4.0266 -2.0621 -0.6573 N 0 0 0 0 0 0 -3.2438 -2.3147 -1.2374 H 0 0 0 0 0 0 -5.2151 -2.5988 -0.9626 C 0 0 0 0 0 0 -5.3621 -3.3719 -1.9066 O 0 0 0 0 0 0 -6.3516 -2.1881 -0.0705 C 0 0 0 0 0 0 -7.6599 -2.6755 -0.2723 C 0 0 0 0 0 0 -8.7006 -2.2678 0.5847 C 0 0 0 0 0 0 -8.4331 -1.3749 1.6408 C 0 0 0 0 0 0 -7.1268 -0.8874 1.8432 C 0 0 0 0 0 0 -6.0773 -1.2886 0.9917 C 0 0 0 0 0 0 -4.7822 -0.7882 1.2145 N 0 0 0 0 0 0 5.1634 1.6703 0.5277 C 0 0 0 0 0 0 5.9921 2.9245 0.6920 C 0 0 0 0 0 0 5.4083 2.5743 -0.6561 C 0 0 0 0 0 0 2.5818 -0.8642 -4.6466 H 0 0 0 0 0 0 1.2001 0.1263 -5.3721 H 0 0 0 0 0 0 -0.1048 -0.1670 -3.3529 H 0 0 0 0 0 0 2.3300 -1.8390 -2.4494 H 0 0 0 0 0 0 0.7362 -2.2782 -2.0668 H 0 0 0 0 0 0 4.0358 2.7312 2.9757 H 0 0 0 0 0 0 -2.0275 -1.0652 1.5195 H 0 0 0 0 0 0 -2.4219 0.3887 0.6367 H 0 0 0 0 0 0 -7.8630 -3.3607 -1.0835 H 0 0 0 0 0 0 -9.7034 -2.6402 0.4316 H 0 0 0 0 0 0 -9.2314 -1.0623 2.2980 H 0 0 0 0 0 0 -6.9322 -0.2028 2.6564 H 0 0 0 0 0 0 5.6886 0.7167 0.5373 H 0 0 0 0 0 0 5.5521 3.7703 1.2162 H 0 0 0 0 0 0 7.0655 2.8026 0.8218 H 0 0 0 0 0 0 6.0833 2.2083 -1.4269 H 0 0 0 0 0 0 4.5690 3.1668 -1.0150 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > -6.66211 > 0.000136856 > 1 > ZINC03444557-3568 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 2.0689 -3.0669 -2.6886 C 0 0 0 0 0 0 1.1574 -2.3931 -1.9715 C 0 0 0 0 0 0 1.2698 -2.1280 -0.4786 C 0 0 0 0 0 0 1.3166 -0.6772 -0.1746 N 0 0 0 0 0 0 2.5465 -0.0892 -0.0695 C 0 0 0 0 0 0 3.6091 -0.6958 -0.2330 O 0 0 0 0 0 0 2.5278 1.3573 0.2842 C 0 0 0 0 0 0 3.6242 2.2592 0.4806 C 0 0 0 0 0 0 3.1843 3.5160 0.8164 C 0 0 0 0 0 0 1.4457 3.6134 0.8799 S 0 0 0 0 0 0 1.3004 1.9321 0.4550 C 0 0 0 0 0 0 0.0704 1.3404 0.3225 N 0 0 0 0 0 0 0.1048 0.0772 0.0003 C 0 0 0 0 0 0 -1.4297 -0.8872 -0.2777 S 0 0 0 0 0 0 -2.7044 0.3926 -0.0666 C 0 0 0 0 0 0 -4.1269 -0.0966 -0.2412 C 0 0 0 0 0 0 -4.9647 0.5613 -0.9845 N 0 0 0 0 0 0 -3.7056 -1.7392 0.9871 H 0 0 0 0 0 0 -6.2677 0.0597 -1.1060 C 0 0 0 0 0 0 -7.1324 0.6107 -1.7861 O 0 0 0 0 0 0 -6.6220 -1.2182 -0.3652 C 0 0 0 0 0 0 -7.9110 -1.7902 -0.4369 C 0 0 0 0 0 0 -8.1944 -2.9789 0.2656 C 0 0 0 0 0 0 -7.1942 -3.6001 1.0405 C 0 0 0 0 0 0 -5.9052 -3.0368 1.1180 C 0 0 0 0 0 0 -5.6247 -1.8477 0.4153 C 0 0 0 0 0 0 -4.4165 -1.2649 0.4506 N 0 0 0 0 0 0 5.0746 1.8980 0.3463 C 0 0 0 0 0 0 6.0926 2.8888 -0.1722 C 0 0 0 0 0 0 5.6910 1.7038 -1.0179 C 0 0 0 0 0 0 2.9639 -3.4631 -2.2299 H 0 0 0 0 0 0 1.9359 -3.2295 -3.7484 H 0 0 0 0 0 0 0.2776 -2.0114 -2.4705 H 0 0 0 0 0 0 2.1629 -2.6331 -0.1048 H 0 0 0 0 0 0 0.4732 -2.6467 0.0522 H 0 0 0 0 0 0 3.7746 4.3955 1.0276 H 0 0 0 0 0 0 -2.6062 0.8371 0.9245 H 0 0 0 0 0 0 -2.5096 1.1918 -0.7840 H 0 0 0 0 0 0 -8.6838 -1.3210 -1.0292 H 0 0 0 0 0 0 -9.1819 -3.4144 0.2088 H 0 0 0 0 0 0 -7.4178 -4.5112 1.5762 H 0 0 0 0 0 0 -5.1490 -3.5241 1.7158 H 0 0 0 0 0 0 5.3930 1.2163 1.1332 H 0 0 0 0 0 0 5.7438 3.8673 -0.4957 H 0 0 0 0 0 0 7.0829 2.8722 0.2782 H 0 0 0 0 0 0 6.4028 0.8883 -1.1277 H 0 0 0 0 0 0 5.0580 1.8893 -1.8834 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > 5.82884 > 0.000102757 > 1 > ZINC03444557-3569 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.9129 -2.6145 -3.2375 C 0 0 0 0 0 0 1.0424 -2.0922 -2.3609 C 0 0 0 0 0 0 1.2554 -2.0673 -0.8557 C 0 0 0 0 0 0 1.3136 -0.6832 -0.3259 N 0 0 0 0 0 0 2.5441 -0.0987 -0.2107 C 0 0 0 0 0 0 3.5964 -0.6497 -0.5469 O 0 0 0 0 0 0 2.5418 1.2688 0.3791 C 0 0 0 0 0 0 3.6443 2.1443 0.6479 C 0 0 0 0 0 0 3.2221 3.3206 1.2171 C 0 0 0 0 0 0 1.4917 3.3764 1.4141 S 0 0 0 0 0 0 1.3263 1.7864 0.7262 C 0 0 0 0 0 0 0.0934 1.2039 0.5809 N 0 0 0 0 0 0 0.1118 0.0109 0.0530 C 0 0 0 0 0 0 -1.4272 -0.9160 -0.2831 S 0 0 0 0 0 0 -2.6743 0.2754 0.2807 C 0 0 0 0 0 0 -4.0529 -0.3133 0.0837 C 0 0 0 0 0 0 -4.6477 -0.0666 -1.0765 N 0 0 0 0 0 0 -7.2871 -0.7924 -2.5465 H 0 0 0 0 0 0 -5.8551 -0.6064 -1.2761 C 0 0 0 0 0 0 -6.4609 -0.3513 -2.4697 O 0 0 0 0 0 0 -6.4775 -1.4060 -0.2989 C 0 0 0 0 0 0 -7.7532 -1.9933 -0.4701 C 0 0 0 0 0 0 -8.3037 -2.7812 0.5590 C 0 0 0 0 0 0 -7.5856 -2.9816 1.7522 C 0 0 0 0 0 0 -6.3175 -2.3922 1.9134 C 0 0 0 0 0 0 -5.7481 -1.6012 0.8986 C 0 0 0 0 0 0 -4.5391 -1.0492 1.0760 N 0 0 0 0 0 0 5.0838 1.8347 0.3576 C 0 0 0 0 0 0 6.0588 2.9147 -0.0545 C 0 0 0 0 0 0 5.6052 1.8814 -1.0582 C 0 0 0 0 0 0 2.8452 -3.0524 -2.9099 H 0 0 0 0 0 0 1.7076 -2.6088 -4.2981 H 0 0 0 0 0 0 0.1219 -1.6617 -2.7303 H 0 0 0 0 0 0 2.1750 -2.6102 -0.6278 H 0 0 0 0 0 0 0.4999 -2.6778 -0.3633 H 0 0 0 0 0 0 3.8211 4.1625 1.5315 H 0 0 0 0 0 0 -2.5157 0.5103 1.3337 H 0 0 0 0 0 0 -2.5804 1.2053 -0.2814 H 0 0 0 0 0 0 -8.3225 -1.8523 -1.3753 H 0 0 0 0 0 0 -9.2793 -3.2340 0.4358 H 0 0 0 0 0 0 -8.0060 -3.5860 2.5434 H 0 0 0 0 0 0 -5.7589 -2.5396 2.8247 H 0 0 0 0 0 0 5.4589 1.0361 0.9954 H 0 0 0 0 0 0 5.6838 3.9277 -0.1849 H 0 0 0 0 0 0 7.0778 2.8391 0.3191 H 0 0 0 0 0 0 6.3113 1.1070 -1.3509 H 0 0 0 0 0 0 4.9127 2.1982 -1.8355 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > -87.2195 > 9.85389e-05 > 1 > ZINC03444557-3570 $$$$ ZINC03446832 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.7841 8.4274 10.7931 C 0 0 0 0 0 0 6.3135 8.6390 10.3981 C 0 0 0 0 0 0 5.9265 7.8922 9.1184 C 0 0 0 0 0 0 6.4900 6.8377 8.8358 O 0 0 0 0 0 0 4.9744 8.4743 8.3689 N 0 0 0 0 0 0 4.3977 8.0370 7.1446 C 0 0 0 0 0 0 4.4372 6.6979 6.6904 C 0 0 0 0 0 0 3.8226 6.3401 5.4748 C 0 0 0 0 0 0 3.1516 7.3038 4.6890 C 0 0 0 0 0 0 3.1045 8.6404 5.1523 C 0 0 0 0 0 0 3.7179 8.9988 6.3689 C 0 0 0 0 0 0 2.5152 6.8779 3.4070 C 0 0 0 0 0 0 2.5341 5.7114 3.0076 O 0 0 0 0 0 0 1.8125 7.9565 2.5657 C 0 0 0 0 0 0 1.2504 7.3812 1.3393 N 0 0 0 0 0 0 0.0274 6.8560 1.2470 C 0 0 0 0 0 0 -0.8552 6.9022 2.1060 O 0 0 0 0 0 0 -0.1237 6.1965 -0.1285 C 0 0 2 0 0 0 1.1597 6.5939 -0.6832 N 0 0 0 0 0 0 1.9413 7.2067 0.2070 C 0 0 0 0 0 0 3.0928 7.5728 -0.0067 O 0 0 0 0 0 0 -1.2945 6.7902 -0.9600 C 0 0 0 0 0 0 -1.1555 8.2695 -1.3722 C 0 0 0 0 0 0 -0.2624 4.6716 0.0412 C 0 0 0 0 0 0 0.7654 3.7788 -0.3563 C 0 0 0 0 0 0 0.6112 2.3878 -0.1955 C 0 0 0 0 0 0 -0.5697 1.8662 0.3617 C 0 0 0 0 0 0 -1.5975 2.7385 0.7609 C 0 0 0 0 0 0 -1.4447 4.1293 0.6011 C 0 0 0 0 0 0 -0.7568 0.1628 0.5547 Cl 0 0 0 0 0 0 8.0365 9.0013 11.6845 H 0 0 0 0 0 0 7.9881 7.3772 11.0071 H 0 0 0 0 0 0 8.4569 8.7381 9.9928 H 0 0 0 0 0 0 6.1270 9.7058 10.2719 H 0 0 0 0 0 0 5.6636 8.2959 11.2034 H 0 0 0 0 0 0 4.6581 9.3698 8.7015 H 0 0 0 0 0 0 4.9271 5.9223 7.2603 H 0 0 0 0 0 0 3.8698 5.3101 5.1485 H 0 0 0 0 0 0 2.6013 9.4125 4.5904 H 0 0 0 0 0 0 3.6657 10.0269 6.6964 H 0 0 0 0 0 0 2.5289 8.7397 2.3143 H 0 0 0 0 0 0 1.0224 8.4183 3.1592 H 0 0 0 0 0 0 1.4647 6.3523 -1.6109 H 0 0 0 0 0 0 -1.4146 6.1964 -1.8670 H 0 0 0 0 0 0 -2.2289 6.6736 -0.4093 H 0 0 0 0 0 0 -2.0333 8.5931 -1.9323 H 0 0 0 0 0 0 -1.0667 8.9237 -0.5044 H 0 0 0 0 0 0 -0.2876 8.4350 -2.0109 H 0 0 0 0 0 0 1.6908 4.1372 -0.7815 H 0 0 0 0 0 0 1.4024 1.7168 -0.4968 H 0 0 0 0 0 0 -2.5024 2.3390 1.1949 H 0 0 0 0 0 0 -2.2431 4.7802 0.9283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03446832 > 18_S_19_16_24_22 > -11.5179 > 4.76818e-05 > 1 > 18_S_19_16_24_22 > 18_S_19_16_24_22 > ZINC03446832-3571 $$$$ ZINC03446835 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.0750 -6.8102 8.1816 C 0 0 0 0 0 0 -9.1119 -5.6197 8.3181 C 0 0 0 0 0 0 -8.7857 -4.9595 6.9754 C 0 0 0 0 0 0 -9.6194 -4.9726 6.0731 O 0 0 0 0 0 0 -7.5642 -4.4064 6.8794 N 0 0 0 0 0 0 -6.9666 -3.7220 5.7852 C 0 0 0 0 0 0 -7.6990 -3.1545 4.7163 C 0 0 0 0 0 0 -7.0329 -2.4737 3.6790 C 0 0 0 0 0 0 -5.6265 -2.3374 3.6855 C 0 0 0 0 0 0 -4.8980 -2.8966 4.7624 C 0 0 0 0 0 0 -5.5638 -3.5770 5.8009 C 0 0 0 0 0 0 -4.9638 -1.6071 2.5642 C 0 0 0 0 0 0 -5.5945 -1.0981 1.6345 O 0 0 0 0 0 0 -3.4299 -1.4969 2.5919 C 0 0 0 0 0 0 -2.9308 -0.7665 1.4218 N 0 0 0 0 0 0 -2.8112 0.5611 1.3610 C 0 0 0 0 0 0 -3.0303 1.3572 2.2759 O 0 0 0 0 0 0 -2.3681 0.9532 -0.0539 C 0 0 1 0 0 0 -2.4137 -0.3710 -0.6513 N 0 0 0 0 0 0 -2.7019 -1.3297 0.2299 C 0 0 0 0 0 0 -2.7595 -2.5272 -0.0319 O 0 0 0 0 0 0 -3.3655 1.9150 -0.7560 C 0 0 0 0 0 0 -4.7762 1.3540 -1.0257 C 0 0 0 0 0 0 -0.9466 1.5460 -0.0136 C 0 0 0 0 0 0 0.1545 0.8871 -0.6176 C 0 0 0 0 0 0 1.4429 1.4556 -0.5764 C 0 0 0 0 0 0 1.6518 2.6901 0.0639 C 0 0 0 0 0 0 0.5691 3.3575 0.6632 C 0 0 0 0 0 0 -0.7194 2.7907 0.6221 C 0 0 0 0 0 0 3.2302 3.3825 0.1131 Cl 0 0 0 0 0 0 -11.0395 -6.4937 7.7818 H 0 0 0 0 0 0 -9.6721 -7.5694 7.5102 H 0 0 0 0 0 0 -10.2560 -7.2800 9.1481 H 0 0 0 0 0 0 -8.1913 -5.9574 8.7949 H 0 0 0 0 0 0 -9.5502 -4.8654 8.9720 H 0 0 0 0 0 0 -6.9740 -4.5352 7.6842 H 0 0 0 0 0 0 -8.7760 -3.2209 4.6710 H 0 0 0 0 0 0 -7.6161 -2.0519 2.8718 H 0 0 0 0 0 0 -3.8229 -2.8164 4.8153 H 0 0 0 0 0 0 -4.9806 -3.9937 6.6092 H 0 0 0 0 0 0 -2.9976 -2.4982 2.6158 H 0 0 0 0 0 0 -3.1216 -0.9892 3.5067 H 0 0 0 0 0 0 -2.2434 -0.5499 -1.6265 H 0 0 0 0 0 0 -3.4659 2.8281 -0.1675 H 0 0 0 0 0 0 -2.9381 2.2275 -1.7094 H 0 0 0 0 0 0 -4.7529 0.4834 -1.6814 H 0 0 0 0 0 0 -5.2789 1.0638 -0.1022 H 0 0 0 0 0 0 -5.4011 2.1052 -1.5091 H 0 0 0 0 0 0 0.0368 -0.0608 -1.1209 H 0 0 0 0 0 0 2.2757 0.9450 -1.0377 H 0 0 0 0 0 0 0.7286 4.3053 1.1565 H 0 0 0 0 0 0 -1.5354 3.3189 1.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03446835 > 18_R_19_16_24_22 > -12.4004 > 0.000122419 > 1 > 18_R_19_16_24_22 > 18_R_19_16_24_22 > ZINC03446835-3572 $$$$ ZINC03448093 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4929 -3.8799 -0.7878 C 0 0 0 0 0 0 1.9679 -2.4487 -0.9541 C 0 0 0 0 0 0 1.9451 -1.6673 0.3691 C 0 0 0 0 0 0 1.4510 -0.3089 0.1811 N 0 0 0 0 0 0 0.1166 0.0804 0.2821 C 0 0 0 0 0 0 0.0537 1.4244 0.0479 C 0 0 0 0 0 0 1.3762 1.8765 -0.1962 C 0 0 0 0 0 0 2.2293 0.8054 -0.1354 C 0 0 0 0 0 0 3.7123 0.7191 -0.3434 C 0 0 0 0 0 0 1.7049 3.2782 -0.4807 C 0 0 0 0 0 0 0.8487 4.2559 -0.9301 C 0 0 0 0 0 0 1.6257 5.8030 -1.1293 S 0 0 0 0 0 0 3.1209 5.0616 -0.5729 C 0 0 0 0 0 0 3.0033 3.7681 -0.2781 N 0 0 0 0 0 0 4.3829 5.6665 -0.4100 N 0 0 0 0 0 0 4.7373 6.9386 -0.6549 C 0 0 0 0 0 0 3.9546 7.7898 -1.0712 O 0 0 0 0 0 0 6.1527 7.1776 -0.3726 C 0 0 0 0 0 0 7.0827 6.2737 -0.7694 C 0 0 0 0 0 0 8.5107 6.4898 -0.5745 C 0 0 0 0 0 0 9.3715 5.6765 -0.8893 O 0 0 0 0 0 0 8.8521 7.6588 -0.0084 N 0 0 0 0 0 0 9.8383 7.8185 0.1198 H 0 0 0 0 0 0 7.9496 8.6534 0.4391 C 0 0 0 0 0 0 6.5583 8.4509 0.2840 C 0 0 0 0 0 0 5.6744 9.4406 0.7833 C 0 0 0 0 0 0 6.1741 10.6077 1.3936 C 0 0 0 0 0 0 7.5616 10.8006 1.5234 C 0 0 0 0 0 0 8.4520 9.8207 1.0487 C 0 0 0 0 0 0 -0.9844 -0.8796 0.6003 C 0 0 0 0 0 0 1.8721 -4.4507 -0.0965 H 0 0 0 0 0 0 2.4952 -4.4058 -1.7430 H 0 0 0 0 0 0 3.5138 -3.8839 -0.4048 H 0 0 0 0 0 0 0.9635 -2.4792 -1.3772 H 0 0 0 0 0 0 2.5840 -1.9203 -1.6822 H 0 0 0 0 0 0 2.9395 -1.6268 0.8139 H 0 0 0 0 0 0 1.3190 -2.1770 1.1012 H 0 0 0 0 0 0 -0.8458 2.0215 0.0633 H 0 0 0 0 0 0 4.0424 1.4429 -1.0880 H 0 0 0 0 0 0 4.2424 0.9290 0.5853 H 0 0 0 0 0 0 4.0250 -0.2594 -0.7035 H 0 0 0 0 0 0 -0.1987 4.1496 -1.1616 H 0 0 0 0 0 0 5.1006 5.0601 -0.0521 H 0 0 0 0 0 0 6.7958 5.3705 -1.2883 H 0 0 0 0 0 0 4.6029 9.3307 0.7079 H 0 0 0 0 0 0 5.4876 11.3565 1.7622 H 0 0 0 0 0 0 7.9415 11.6973 1.9917 H 0 0 0 0 0 0 9.5158 9.9711 1.1611 H 0 0 0 0 0 0 -0.9851 -1.7227 -0.0903 H 0 0 0 0 0 0 -0.8841 -1.2653 1.6149 H 0 0 0 0 0 0 -1.9567 -0.3922 0.5264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03448093 > -24.8614 > 8.39095e-05 > 1 > ZINC03448093-3573 $$$$ ZINC03448359 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 13.4043 13.5067 0.1668 C 0 0 0 0 0 0 11.9206 13.1791 0.2617 C 0 0 0 0 0 0 11.1266 14.0679 0.5544 O 0 0 0 0 0 0 11.5857 11.8985 0.0282 N 0 0 0 0 0 0 10.2969 11.2957 0.0371 C 0 0 0 0 0 0 10.2370 9.8959 0.1950 C 0 0 0 0 0 0 8.9982 9.2274 0.1974 C 0 0 0 0 0 0 7.7958 9.9510 0.0306 C 0 0 0 0 0 0 6.4653 9.3202 0.0225 C 0 0 0 0 0 0 5.3727 10.0919 -0.1530 C 0 0 0 0 0 0 5.4509 11.5563 -0.3402 C 0 0 0 0 0 0 4.4471 12.2444 -0.5044 O 0 0 0 0 0 0 6.7043 12.0990 -0.3221 O 0 0 0 0 0 0 7.8484 11.3521 -0.1437 C 0 0 0 0 0 0 9.0916 12.0160 -0.1430 C 0 0 0 0 0 0 6.3853 7.8117 0.2170 C 0 0 0 0 0 0 5.0541 7.3209 0.1919 O 0 0 0 0 0 0 4.8453 6.0090 0.3462 C 0 0 0 0 0 0 5.7259 5.1638 0.5111 O 0 0 0 0 0 0 3.3615 5.6472 0.2958 C 0 0 0 0 0 0 3.0988 4.1445 0.4733 C 0 0 0 0 0 0 1.3220 3.7781 0.4028 S 0 0 0 0 0 0 1.0947 2.0370 0.6138 C 0 0 0 0 0 0 -0.2165 1.5215 0.5931 C 0 0 0 0 0 0 -0.4376 0.1399 0.7578 C 0 0 0 0 0 0 0.6533 -0.7294 0.9437 C 0 0 0 0 0 0 1.9645 -0.2181 0.9649 C 0 0 0 0 0 0 2.1885 1.1635 0.8004 C 0 0 0 0 0 0 0.4422 -2.0563 1.1019 F 0 0 0 0 0 0 13.7902 13.2609 -0.8224 H 0 0 0 0 0 0 13.5682 14.5711 0.3389 H 0 0 0 0 0 0 13.9686 12.9520 0.9163 H 0 0 0 0 0 0 12.3610 11.2742 -0.1247 H 0 0 0 0 0 0 11.1419 9.3199 0.3254 H 0 0 0 0 0 0 8.9938 8.1559 0.3291 H 0 0 0 0 0 0 4.3821 9.6631 -0.1635 H 0 0 0 0 0 0 9.0946 13.0859 -0.2909 H 0 0 0 0 0 0 6.8446 7.5546 1.1728 H 0 0 0 0 0 0 6.9625 7.3238 -0.5701 H 0 0 0 0 0 0 2.9574 5.9833 -0.6590 H 0 0 0 0 0 0 2.8438 6.2078 1.0740 H 0 0 0 0 0 0 3.4924 3.8061 1.4328 H 0 0 0 0 0 0 3.6080 3.5801 -0.3091 H 0 0 0 0 0 0 -1.0548 2.1878 0.4506 H 0 0 0 0 0 0 -1.4421 -0.2560 0.7421 H 0 0 0 0 0 0 2.7972 -0.8906 1.1080 H 0 0 0 0 0 0 3.2023 1.5300 0.8206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03448359 > -14.2458 > 6.77999e-05 > 1 > ZINC03448359-3574 $$$$ ZINC03449505 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 11.6667 10.6757 -0.4332 C 0 0 0 0 0 0 10.4329 10.4047 -1.2787 C 0 0 0 0 0 0 10.1948 11.0810 -2.4189 C 0 0 0 0 0 0 8.9999 10.8336 -3.2580 C 0 0 0 0 0 0 8.7921 11.4561 -4.2962 O 0 0 0 0 0 0 8.1386 9.8701 -2.8098 O 0 0 0 0 0 0 8.3446 9.1554 -1.6495 C 0 0 0 0 0 0 9.4777 9.3769 -0.8364 C 0 0 0 0 0 0 9.6442 8.6189 0.3432 C 0 0 0 0 0 0 8.6903 7.6494 0.7087 C 0 0 0 0 0 0 7.5518 7.4227 -0.1027 C 0 0 0 0 0 0 7.3945 8.1839 -1.2776 C 0 0 0 0 0 0 6.5707 6.4971 0.1772 O 0 0 0 0 0 0 6.7040 5.7107 1.3624 C 0 0 0 0 0 0 5.5171 4.7516 1.4857 C 0 0 0 0 0 0 5.4574 3.9900 2.4484 O 0 0 0 0 0 0 4.6034 4.8183 0.5010 N 0 0 0 0 0 0 3.3995 4.0871 0.3022 C 0 0 0 0 0 0 2.6460 4.3960 -0.8498 C 0 0 0 0 0 0 1.4420 3.7198 -1.1225 C 0 0 0 0 0 0 0.9532 2.7184 -0.2589 C 0 0 0 0 0 0 1.7220 2.4155 0.9000 C 0 0 0 0 0 0 2.9270 3.0847 1.1830 C 0 0 0 0 0 0 0.9209 1.1451 1.8181 S 0 0 0 0 0 0 -0.3556 1.1247 0.5955 C 0 0 0 0 0 0 -0.2157 1.9854 -0.4211 N 0 0 0 0 0 0 -1.7085 0.0086 0.7666 S 0 0 0 0 0 0 -2.6510 0.4338 -0.7261 C 0 0 0 0 0 0 11.3814 11.0020 0.5674 H 0 0 0 0 0 0 12.2771 9.7762 -0.3467 H 0 0 0 0 0 0 12.2870 11.4572 -0.8735 H 0 0 0 0 0 0 10.8815 11.8396 -2.7633 H 0 0 0 0 0 0 10.5020 8.7701 0.9810 H 0 0 0 0 0 0 8.8591 7.0940 1.6190 H 0 0 0 0 0 0 6.5315 8.0221 -1.9063 H 0 0 0 0 0 0 6.7267 6.3478 2.2478 H 0 0 0 0 0 0 7.6222 5.1221 1.3337 H 0 0 0 0 0 0 4.8397 5.5110 -0.1963 H 0 0 0 0 0 0 2.9845 5.1572 -1.5385 H 0 0 0 0 0 0 0.8724 3.9627 -2.0058 H 0 0 0 0 0 0 3.4615 2.8068 2.0789 H 0 0 0 0 0 0 -2.0531 0.2573 -1.6205 H 0 0 0 0 0 0 -3.5508 -0.1774 -0.7879 H 0 0 0 0 0 0 -2.9483 1.4826 -0.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03449505 > -1.86086 > 0.000158 > 1 > ZINC03449505-3575 $$$$ ZINC03449793 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5930 0.1108 -0.8176 C 0 0 0 0 0 0 -0.4082 1.3617 0.0305 C 0 0 0 0 0 0 -0.1322 1.2440 1.2207 O 0 0 0 0 0 0 -0.5463 2.5327 -0.6147 N 0 0 0 0 0 0 -0.4457 3.8543 -0.1004 C 0 0 0 0 0 0 -0.6310 4.1789 1.2640 C 0 0 0 0 0 0 -0.5404 5.5147 1.6995 C 0 0 0 0 0 0 -0.2748 6.5532 0.7765 C 0 0 0 0 0 0 -0.0898 6.2274 -0.5830 C 0 0 0 0 0 0 -0.1843 4.8920 -1.0189 C 0 0 0 0 0 0 -0.1457 7.9191 1.1453 N 0 0 0 0 0 0 -0.5902 8.5602 2.2416 C 0 0 0 0 0 0 -1.2363 8.0297 3.1416 O 0 0 0 0 0 0 -0.2705 10.0556 2.3377 C 0 0 0 0 0 0 0.3668 10.5087 1.1430 O 0 0 0 0 0 0 0.7224 11.7969 1.0453 C 0 0 0 0 0 0 0.5444 12.6464 1.9171 O 0 0 0 0 0 0 1.3905 12.1107 -0.2975 C 0 0 0 0 0 0 1.8129 13.5628 -0.4595 C 0 0 0 0 0 0 0.9204 14.5035 -1.0177 C 0 0 0 0 0 0 1.3155 15.8466 -1.1737 C 0 0 0 0 0 0 2.6027 16.2541 -0.7757 C 0 0 0 0 0 0 3.4964 15.3185 -0.2214 C 0 0 0 0 0 0 3.1040 13.9746 -0.0641 C 0 0 0 0 0 0 3.1353 18.0677 -0.9898 Br 0 0 0 0 0 0 -0.4960 -0.7826 -0.1997 H 0 0 0 0 0 0 -1.5820 0.0995 -1.2756 H 0 0 0 0 0 0 0.1624 0.0639 -1.6017 H 0 0 0 0 0 0 -0.6968 2.4611 -1.6075 H 0 0 0 0 0 0 -0.8498 3.4184 1.9990 H 0 0 0 0 0 0 -0.6735 5.7143 2.7523 H 0 0 0 0 0 0 0.1191 6.9999 -1.3082 H 0 0 0 0 0 0 -0.0443 4.6729 -2.0671 H 0 0 0 0 0 0 0.3038 8.5281 0.4792 H 0 0 0 0 0 0 -1.1998 10.6030 2.5071 H 0 0 0 0 0 0 0.3744 10.2201 3.2029 H 0 0 0 0 0 0 2.2651 11.4702 -0.4099 H 0 0 0 0 0 0 0.7011 11.8482 -1.0997 H 0 0 0 0 0 0 -0.0719 14.2031 -1.3218 H 0 0 0 0 0 0 0.6323 16.5684 -1.5963 H 0 0 0 0 0 0 4.4822 15.6360 0.0848 H 0 0 0 0 0 0 3.7964 13.2663 0.3673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03449793 > -6.72631 > 0.000143168 > 1 > ZINC03449793-3576 $$$$ ZINC03450383 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.2911 2.4562 -0.9689 C 0 0 0 0 0 0 -4.4005 3.6853 -0.7346 C 0 0 0 0 0 0 -5.0780 4.7111 0.1861 C 0 0 0 0 0 0 -3.0277 3.2870 -0.2100 C 0 0 0 0 0 0 -1.8719 3.5622 -0.9691 C 0 0 0 0 0 0 -0.6003 3.1966 -0.4875 C 0 0 0 0 0 0 -0.4617 2.5562 0.7621 C 0 0 0 0 0 0 -1.6231 2.2723 1.5194 C 0 0 0 0 0 0 -2.8938 2.6384 1.0359 C 0 0 0 0 0 0 0.8550 2.2097 1.1686 N 0 0 0 0 0 0 1.3247 1.8373 2.3736 C 0 0 0 0 0 0 0.6386 1.7165 3.3854 O 0 0 0 0 0 0 2.8266 1.5522 2.4551 C 0 0 0 0 0 0 3.4898 2.1193 1.3278 O 0 0 0 0 0 0 4.8195 1.9663 1.1899 C 0 0 0 0 0 0 5.5041 1.3424 1.9998 O 0 0 0 0 0 0 5.3403 2.6342 -0.0461 C 0 0 0 0 0 0 4.5900 3.6887 -0.6230 C 0 0 0 0 0 0 5.0334 4.3513 -1.7783 C 0 0 0 0 0 0 6.2482 3.9707 -2.3824 C 0 0 0 0 0 0 7.0066 2.9264 -1.8203 C 0 0 0 0 0 0 6.5683 2.2453 -0.6530 C 0 0 0 0 0 0 7.2810 1.2003 -0.0985 O 0 0 0 0 0 0 8.5501 0.8620 -0.6390 C 0 0 0 0 0 0 6.6815 4.5967 -3.4892 N 0 0 0 0 0 0 4.0767 5.6320 -2.4375 Cl 0 0 0 0 0 0 -4.8169 1.7580 -1.6594 H 0 0 0 0 0 0 -5.4914 1.9196 -0.0413 H 0 0 0 0 0 0 -6.2513 2.7426 -1.3985 H 0 0 0 0 0 0 -4.2588 4.1681 -1.7028 H 0 0 0 0 0 0 -4.4538 5.5971 0.3073 H 0 0 0 0 0 0 -6.0344 5.0363 -0.2238 H 0 0 0 0 0 0 -5.2664 4.3012 1.1785 H 0 0 0 0 0 0 -1.9533 4.0563 -1.9263 H 0 0 0 0 0 0 0.2680 3.4204 -1.0898 H 0 0 0 0 0 0 -1.5698 1.7689 2.4727 H 0 0 0 0 0 0 -3.7678 2.4154 1.6299 H 0 0 0 0 0 0 1.5751 2.3009 0.4688 H 0 0 0 0 0 0 3.2203 1.9744 3.3816 H 0 0 0 0 0 0 2.9768 0.4716 2.4891 H 0 0 0 0 0 0 3.6634 4.0197 -0.1791 H 0 0 0 0 0 0 7.9271 2.6512 -2.3101 H 0 0 0 0 0 0 8.9877 0.0585 -0.0466 H 0 0 0 0 0 0 8.4638 0.5031 -1.6654 H 0 0 0 0 0 0 9.2384 1.7075 -0.6047 H 0 0 0 0 0 0 6.1841 5.4186 -3.8082 H 0 0 0 0 0 0 7.6297 4.4950 -3.8187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03450383 > 3.43124 > 9.99467e-05 > 1 > ZINC03450383-3577 $$$$ ZINC03450423 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.8506 12.9146 -0.3068 C 0 0 0 0 0 0 -5.5616 11.6144 0.1864 O 0 0 0 0 0 0 -5.9896 10.5126 -0.5276 C 0 0 0 0 0 0 -6.6062 10.6261 -1.8027 C 0 0 0 0 0 0 -7.0043 9.4841 -2.5235 C 0 0 0 0 0 0 -6.7943 8.2045 -1.9717 C 0 0 0 0 0 0 -6.1928 8.0788 -0.7099 C 0 0 0 0 0 0 -5.7791 9.2175 0.0240 C 0 0 0 0 0 0 -5.1331 9.0194 1.3599 C 0 0 0 0 0 0 -5.1161 9.8468 2.2701 O 0 0 0 0 0 0 -4.5502 7.8123 1.4603 O 0 0 0 0 0 0 -3.8813 7.4422 2.6631 C 0 0 0 0 0 0 -3.2743 6.0467 2.4990 C 0 0 0 0 0 0 -3.0042 5.3848 3.4982 O 0 0 0 0 0 0 -3.0741 5.6377 1.2338 N 0 0 0 0 0 0 -2.6031 4.3905 0.7361 C 0 0 0 0 0 0 -1.7556 3.5523 1.5003 C 0 0 0 0 0 0 -1.2841 2.3370 0.9729 C 0 0 0 0 0 0 -1.6446 1.9455 -0.3278 C 0 0 0 0 0 0 -2.4772 2.7713 -1.1081 C 0 0 0 0 0 0 -2.9604 4.0005 -0.5839 C 0 0 0 0 0 0 -3.7981 4.8035 -1.3989 C 0 0 0 0 0 0 -4.1441 4.3930 -2.7005 C 0 0 0 0 0 0 -3.6582 3.1752 -3.2085 C 0 0 0 0 0 0 -2.8263 2.3661 -2.4133 C 0 0 0 0 0 0 -7.2693 6.7786 -2.8267 Cl 0 0 0 0 0 0 -7.5780 9.6166 -3.7309 N 0 0 0 0 0 0 -6.9238 13.0672 -0.4289 H 0 0 0 0 0 0 -5.4932 13.6555 0.4082 H 0 0 0 0 0 0 -5.3451 13.1031 -1.2548 H 0 0 0 0 0 0 -6.7715 11.5914 -2.2543 H 0 0 0 0 0 0 -6.0675 7.0845 -0.3086 H 0 0 0 0 0 0 -4.5799 7.4349 3.5019 H 0 0 0 0 0 0 -3.0827 8.1485 2.8968 H 0 0 0 0 0 0 -3.4083 6.2885 0.5412 H 0 0 0 0 0 0 -1.4456 3.8272 2.4974 H 0 0 0 0 0 0 -0.6412 1.7059 1.5691 H 0 0 0 0 0 0 -1.2764 1.0099 -0.7231 H 0 0 0 0 0 0 -4.1969 5.7410 -1.0474 H 0 0 0 0 0 0 -4.7868 5.0129 -3.3097 H 0 0 0 0 0 0 -3.9252 2.8603 -4.2071 H 0 0 0 0 0 0 -2.4586 1.4312 -2.8106 H 0 0 0 0 0 0 -7.9686 8.7946 -4.1741 H 0 0 0 0 0 0 -7.9349 10.5044 -4.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03450423 > 11.8228 > 0.000154103 > 1 > ZINC03450423-3578 $$$$ ZINC03450469 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.5316 1.1426 -0.4185 C 0 0 0 0 0 0 7.2324 1.4091 0.0898 O 0 0 0 0 0 0 6.3911 2.2478 -0.6147 C 0 0 0 0 0 0 6.7361 2.7705 -1.8901 C 0 0 0 0 0 0 5.8496 3.6015 -2.6010 C 0 0 0 0 0 0 4.5982 3.9248 -2.0399 C 0 0 0 0 0 0 4.2463 3.4182 -0.7790 C 0 0 0 0 0 0 5.1255 2.5779 -0.0518 C 0 0 0 0 0 0 4.6960 2.0681 1.2903 C 0 0 0 0 0 0 5.4546 1.6717 2.1741 O 0 0 0 0 0 0 3.3584 2.0850 1.4348 O 0 0 0 0 0 0 2.7725 1.6364 2.6545 C 0 0 0 0 0 0 1.2471 1.7356 2.5656 C 0 0 0 0 0 0 0.5831 1.6795 3.5975 O 0 0 0 0 0 0 0.7322 1.8826 1.3310 N 0 0 0 0 0 0 -0.6174 2.0258 0.9090 C 0 0 0 0 0 0 -1.7340 1.7042 1.7180 C 0 0 0 0 0 0 -3.0420 1.8609 1.2206 C 0 0 0 0 0 0 -3.2520 2.3339 -0.0895 C 0 0 0 0 0 0 -4.5608 2.4924 -0.5898 C 0 0 0 0 0 0 -4.7628 2.9643 -1.9015 C 0 0 0 0 0 0 -3.6577 3.2786 -2.7163 C 0 0 0 0 0 0 -2.3484 3.1217 -2.2211 C 0 0 0 0 0 0 -2.1407 2.6496 -0.9081 C 0 0 0 0 0 0 -0.8327 2.4908 -0.4066 C 0 0 0 0 0 0 3.4836 4.9444 -2.8814 Cl 0 0 0 0 0 0 6.1965 4.0793 -3.8076 N 0 0 0 0 0 0 8.4866 0.6070 -1.3676 H 0 0 0 0 0 0 9.1085 2.0599 -0.5440 H 0 0 0 0 0 0 9.0691 0.5113 0.2890 H 0 0 0 0 0 0 7.6826 2.5331 -2.3490 H 0 0 0 0 0 0 3.2866 3.7024 -0.3750 H 0 0 0 0 0 0 3.1212 2.2437 3.4920 H 0 0 0 0 0 0 3.0458 0.5991 2.8562 H 0 0 0 0 0 0 1.4351 1.9559 0.6116 H 0 0 0 0 0 0 -1.6161 1.3288 2.7231 H 0 0 0 0 0 0 -3.8821 1.6132 1.8526 H 0 0 0 0 0 0 -5.4137 2.2536 0.0288 H 0 0 0 0 0 0 -5.7666 3.0853 -2.2824 H 0 0 0 0 0 0 -3.8144 3.6409 -3.7220 H 0 0 0 0 0 0 -1.5077 3.3664 -2.8539 H 0 0 0 0 0 0 0.0071 2.7352 -1.0403 H 0 0 0 0 0 0 5.5981 4.7663 -4.2487 H 0 0 0 0 0 0 7.1483 4.0395 -4.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03450469 > 12.1424 > 8.85114e-05 > 1 > ZINC03450469-3579 $$$$ ZINC03450475 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.5066 0.2524 2.4785 C 0 0 0 0 0 0 0.9295 1.4900 1.6741 C 0 0 0 0 0 0 1.1604 2.7047 2.5883 C 0 0 0 0 0 0 2.1530 1.1895 0.7989 C 0 0 0 0 0 0 3.3949 0.9633 1.4359 C 0 0 0 0 0 0 4.5534 0.6876 0.6886 C 0 0 0 0 0 0 4.4820 0.6262 -0.7125 C 0 0 0 0 0 0 3.2536 0.8382 -1.3632 C 0 0 0 0 0 0 2.0811 1.1264 -0.6218 C 0 0 0 0 0 0 0.8195 1.3062 -1.2520 N 0 0 0 0 0 0 0.5029 1.6209 -2.5207 C 0 0 0 0 0 0 1.3175 1.8105 -3.4205 O 0 0 0 0 0 0 -0.9919 1.7636 -2.8230 C 0 0 0 0 0 0 -1.7559 1.4026 -1.6734 O 0 0 0 0 0 0 -3.0913 1.5538 -1.6822 C 0 0 0 0 0 0 -3.7071 1.9941 -2.6519 O 0 0 0 0 0 0 -3.7117 1.1283 -0.3881 C 0 0 0 0 0 0 -3.0407 0.1693 0.4103 C 0 0 0 0 0 0 -3.5840 -0.2718 1.6274 C 0 0 0 0 0 0 -4.8166 0.2454 2.0737 C 0 0 0 0 0 0 -5.4944 1.2000 1.2919 C 0 0 0 0 0 0 -4.9572 1.6536 0.0574 C 0 0 0 0 0 0 -5.5882 2.6081 -0.7159 O 0 0 0 0 0 0 -6.8763 3.0686 -0.3339 C 0 0 0 0 0 0 -5.3434 -0.1663 3.2388 N 0 0 0 0 0 0 -2.7307 -1.4547 2.5560 Cl 0 0 0 0 0 0 1.2903 -0.0701 3.1644 H 0 0 0 0 0 0 -0.3867 0.4532 3.0707 H 0 0 0 0 0 0 0.2811 -0.5859 1.8185 H 0 0 0 0 0 0 0.0789 1.7592 1.0512 H 0 0 0 0 0 0 1.4316 3.5849 2.0043 H 0 0 0 0 0 0 0.2578 2.9494 3.1490 H 0 0 0 0 0 0 1.9551 2.5305 3.3133 H 0 0 0 0 0 0 3.4676 0.9979 2.5127 H 0 0 0 0 0 0 5.4953 0.5195 1.1906 H 0 0 0 0 0 0 5.3674 0.4092 -1.2920 H 0 0 0 0 0 0 3.2358 0.7619 -2.4397 H 0 0 0 0 0 0 0.0148 1.2425 -0.6490 H 0 0 0 0 0 0 -1.1903 2.7971 -3.1130 H 0 0 0 0 0 0 -1.2498 1.1228 -3.6679 H 0 0 0 0 0 0 -2.1027 -0.2598 0.0919 H 0 0 0 0 0 0 -6.4307 1.5848 1.6638 H 0 0 0 0 0 0 -6.8442 3.5983 0.6190 H 0 0 0 0 0 0 -7.2430 3.7678 -1.0853 H 0 0 0 0 0 0 -7.5927 2.2483 -0.2714 H 0 0 0 0 0 0 -4.9055 -0.9423 3.7193 H 0 0 0 0 0 0 -6.3090 0.0103 3.4720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03450475 > 6.26643 > 0.00013902 > 1 > ZINC03450475-3580 $$$$ ZINC03450521 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.6172 5.1253 9.2000 C 0 0 0 0 0 0 -6.7623 4.1538 8.6151 O 0 0 0 0 0 0 -5.4052 4.2086 8.8665 C 0 0 0 0 0 0 -4.8184 5.2548 9.6282 C 0 0 0 0 0 0 -3.4298 5.3026 9.8529 C 0 0 0 0 0 0 -2.6029 4.2971 9.3141 C 0 0 0 0 0 0 -3.1695 3.2575 8.5599 C 0 0 0 0 0 0 -4.5661 3.1930 8.3251 C 0 0 0 0 0 0 -5.1164 2.0540 7.5194 C 0 0 0 0 0 0 -6.2894 1.6818 7.5249 O 0 0 0 0 0 0 -4.1740 1.4611 6.7676 O 0 0 0 0 0 0 -4.5140 0.3533 5.9380 C 0 0 0 0 0 0 -3.2746 -0.1071 5.1659 C 0 0 0 0 0 0 -3.2520 -1.2337 4.6762 O 0 0 0 0 0 0 -2.2783 0.7881 5.0713 N 0 0 0 0 0 0 -0.9852 0.7001 4.4918 C 0 0 0 0 0 0 -0.5372 -0.3973 3.7174 C 0 0 0 0 0 0 0.7641 -0.4009 3.1798 C 0 0 0 0 0 0 1.6255 0.6883 3.4063 C 0 0 0 0 0 0 1.1863 1.7851 4.1713 C 0 0 0 0 0 0 -0.1154 1.7947 4.7154 C 0 0 0 0 0 0 -0.6844 3.1786 5.6769 S 0 0 0 0 0 0 0.7628 4.1158 6.2411 C 0 0 0 0 0 0 -0.8939 4.3185 9.5802 Cl 0 0 0 0 0 0 -2.8996 6.3024 10.5771 N 0 0 0 0 0 0 -8.6488 4.9037 8.9266 H 0 0 0 0 0 0 -7.5556 5.1092 10.2889 H 0 0 0 0 0 0 -7.3896 6.1281 8.8361 H 0 0 0 0 0 0 -5.4238 6.0433 10.0459 H 0 0 0 0 0 0 -2.5028 2.5015 8.1729 H 0 0 0 0 0 0 -5.2918 0.6283 5.2234 H 0 0 0 0 0 0 -4.8895 -0.4750 6.5418 H 0 0 0 0 0 0 -2.4552 1.6623 5.5491 H 0 0 0 0 0 0 -1.1712 -1.2476 3.5181 H 0 0 0 0 0 0 1.0985 -1.2426 2.5904 H 0 0 0 0 0 0 2.6225 0.6839 2.9897 H 0 0 0 0 0 0 1.8581 2.6142 4.3256 H 0 0 0 0 0 0 1.2829 4.5726 5.3994 H 0 0 0 0 0 0 1.4549 3.4664 6.7777 H 0 0 0 0 0 0 0.4493 4.9126 6.9157 H 0 0 0 0 0 0 -1.9210 6.2482 10.8296 H 0 0 0 0 0 0 -3.4746 6.9005 11.1509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03450521 > -1.28717 > 9.60875e-05 > 1 > ZINC03450521-3581 $$$$ ZINC03451029 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1986 -0.2944 0.5040 C 0 0 0 0 0 0 -0.9421 -0.8023 0.0798 O 0 0 0 0 0 0 0.1623 0.0253 0.1241 C 0 0 0 0 0 0 0.0839 1.3890 0.5022 C 0 0 0 0 0 0 1.2432 2.1916 0.5768 C 0 0 0 0 0 0 2.4989 1.6241 0.2898 C 0 0 0 0 0 0 2.5948 0.2740 -0.1132 C 0 0 0 0 0 0 1.4325 -0.5231 -0.2021 C 0 0 0 0 0 0 1.6116 -1.8388 -0.5771 O 0 0 0 0 0 0 0.7386 -2.3395 -1.5805 C 0 0 0 0 0 0 3.8219 -0.3714 -0.4161 N 0 0 0 0 0 0 5.0133 0.1516 -0.7486 C 0 0 0 0 0 0 5.2229 1.3540 -0.8985 O 0 0 0 0 0 0 6.1044 -0.8128 -1.0166 C 0 0 0 0 0 0 7.3239 -0.6131 -1.6113 C 0 0 0 0 0 0 8.1201 -1.7955 -1.6789 C 0 0 0 0 0 0 7.5004 -2.8866 -1.1267 C 0 0 0 0 0 0 5.9223 -2.4799 -0.5059 S 0 0 0 0 0 0 1.1583 3.6247 1.0077 C 0 0 0 0 0 0 2.0273 4.1390 1.7069 O 0 0 0 0 0 0 0.1079 4.3012 0.5387 N 0 0 0 0 0 0 -0.1546 5.7017 0.8166 C 0 0 0 0 0 0 -1.4586 6.1446 0.2320 C 0 0 0 0 0 0 -2.1166 7.3430 0.2202 C 0 0 0 0 0 0 -3.3242 7.1344 -0.5024 C 0 0 0 0 0 0 -3.3166 5.8219 -0.8799 C 0 0 0 0 0 0 -2.1872 5.2030 -0.4399 O 0 0 0 0 0 0 -2.5354 0.5225 -0.1355 H 0 0 0 0 0 0 -2.9441 -1.0872 0.4432 H 0 0 0 0 0 0 -2.1638 0.0446 1.5403 H 0 0 0 0 0 0 -0.8618 1.8357 0.7663 H 0 0 0 0 0 0 3.3798 2.2429 0.3876 H 0 0 0 0 0 0 -0.1312 -2.8229 -1.1355 H 0 0 0 0 0 0 0.4013 -1.5608 -2.2668 H 0 0 0 0 0 0 1.2631 -3.0921 -2.1689 H 0 0 0 0 0 0 3.7600 -1.3779 -0.4435 H 0 0 0 0 0 0 7.6589 0.3410 -1.9931 H 0 0 0 0 0 0 9.1063 -1.7996 -2.1213 H 0 0 0 0 0 0 7.8723 -3.8978 -1.0399 H 0 0 0 0 0 0 -0.5426 3.8343 -0.0730 H 0 0 0 0 0 0 -0.1607 5.8637 1.8958 H 0 0 0 0 0 0 0.6580 6.3064 0.4107 H 0 0 0 0 0 0 -1.7695 8.2593 0.6759 H 0 0 0 0 0 0 -4.1006 7.8540 -0.7197 H 0 0 0 0 0 0 -4.0005 5.1979 -1.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03451029 > -8.34534 > 9.17343e-05 > 1 > ZINC03451029-3582 $$$$ ZINC03451288 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 6.3032 0.1929 -2.3164 C 0 0 0 0 0 0 5.4646 0.8850 -1.2140 C 0 0 0 0 0 0 5.1772 -0.2106 -0.1615 C 0 0 0 0 0 0 4.1538 1.3269 -1.9035 C 0 0 0 0 0 0 6.1942 2.1029 -0.5711 C 0 0 0 0 0 0 7.4859 2.4719 -1.0354 C 0 0 0 0 0 0 8.1886 3.5616 -0.4933 C 0 0 0 0 0 0 7.6143 4.3241 0.5319 C 0 0 0 0 0 0 6.3403 3.9885 1.0140 C 0 0 0 0 0 0 5.6267 2.8826 0.4884 C 0 0 0 0 0 0 4.3263 2.5763 0.9721 N 0 0 0 0 0 0 3.7519 2.8215 2.1640 C 0 0 0 0 0 0 4.2879 3.4235 3.0913 O 0 0 0 0 0 0 2.3397 2.2641 2.3521 C 0 0 0 0 0 0 1.7020 2.1354 1.0842 O 0 0 0 0 0 0 0.5463 1.4612 0.9845 C 0 0 0 0 0 0 0.0053 0.8940 1.9330 O 0 0 0 0 0 0 0.0079 1.4467 -0.4037 C 0 0 0 0 0 0 0.5351 2.2799 -1.4204 C 0 0 0 0 0 0 0.0064 2.2318 -2.7252 C 0 0 0 0 0 0 -1.0533 1.3577 -3.0294 C 0 0 0 0 0 0 -1.5906 0.5281 -2.0193 C 0 0 0 0 0 0 -1.0622 0.5780 -0.7148 C 0 0 0 0 0 0 -2.6014 -0.3098 -2.2938 N 0 0 0 0 0 0 -1.6874 1.3202 -4.6379 Cl 0 0 0 0 0 0 7.2461 -0.1936 -1.9269 H 0 0 0 0 0 0 5.7737 -0.6581 -2.7468 H 0 0 0 0 0 0 6.5257 0.8684 -3.1436 H 0 0 0 0 0 0 4.4842 0.0954 0.6179 H 0 0 0 0 0 0 4.7413 -1.0979 -0.6222 H 0 0 0 0 0 0 6.0978 -0.5237 0.3330 H 0 0 0 0 0 0 4.3481 2.0988 -2.6494 H 0 0 0 0 0 0 3.6768 0.4929 -2.4200 H 0 0 0 0 0 0 3.4102 1.7222 -1.2188 H 0 0 0 0 0 0 7.9862 1.9339 -1.8237 H 0 0 0 0 0 0 9.1696 3.8146 -0.8693 H 0 0 0 0 0 0 8.1457 5.1676 0.9480 H 0 0 0 0 0 0 5.9225 4.6095 1.7920 H 0 0 0 0 0 0 3.7623 2.0120 0.3571 H 0 0 0 0 0 0 1.7641 2.9310 2.9961 H 0 0 0 0 0 0 2.4212 1.2993 2.8567 H 0 0 0 0 0 0 1.3405 2.9698 -1.2133 H 0 0 0 0 0 0 0.4101 2.8694 -3.4977 H 0 0 0 0 0 0 -1.4717 -0.0602 0.0561 H 0 0 0 0 0 0 -3.1476 -0.7264 -1.5548 H 0 0 0 0 0 0 -3.0558 -0.2351 -3.1949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03451288 > -3.66613 > 0.000116955 > 1 > ZINC03451288-3583 $$$$ ZINC03451328 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.0033 3.9221 2.0927 C 0 0 0 0 0 0 2.4789 3.9222 0.6434 C 0 0 2 0 0 0 3.5130 3.3505 -0.3309 C 0 0 0 0 0 0 3.9379 2.1941 -0.3067 O 0 0 0 0 0 0 3.8625 4.3039 -1.1951 N 0 0 0 0 0 0 3.1834 5.4332 -0.9729 C 0 0 0 0 0 0 3.2221 6.4537 -1.6539 O 0 0 0 0 0 0 2.4432 5.2786 0.1256 N 0 0 0 0 0 0 4.7475 4.0904 -2.3405 C 0 0 0 0 0 0 6.1954 4.4479 -1.9900 C 0 0 0 0 0 0 6.4772 4.8472 -0.8602 O 0 0 0 0 0 0 7.0828 4.3080 -2.9894 N 0 0 0 0 0 0 8.4858 4.5466 -2.9836 C 0 0 0 0 0 0 9.2743 4.5550 -1.8065 C 0 0 0 0 0 0 10.6631 4.7786 -1.8811 C 0 0 0 0 0 0 11.2800 4.9874 -3.1289 C 0 0 0 0 0 0 10.5067 4.9677 -4.3039 C 0 0 0 0 0 0 9.1179 4.7441 -4.2309 C 0 0 0 0 0 0 11.2591 5.2147 -5.8361 Cl 0 0 0 0 0 0 1.1348 3.1838 0.5099 C 0 0 0 0 0 0 1.0312 1.8319 0.9144 C 0 0 0 0 0 0 -0.1879 1.1359 0.8107 C 0 0 0 0 0 0 -1.3300 1.7835 0.3022 C 0 0 0 0 0 0 -2.5544 1.0936 0.1947 C 0 0 0 0 0 0 -3.7031 1.7328 -0.3133 C 0 0 0 0 0 0 -3.6100 3.0880 -0.7175 C 0 0 0 0 0 0 -2.3887 3.7822 -0.6124 C 0 0 0 0 0 0 -1.2452 3.1351 -0.1033 C 0 0 0 0 0 0 -0.0218 3.8278 0.0023 C 0 0 0 0 0 0 -4.8552 0.9804 -0.3817 O 0 0 0 0 0 0 -6.0294 1.5966 -0.8894 C 0 0 0 0 0 0 3.1627 2.9086 2.4618 H 0 0 0 0 0 0 3.9588 4.4431 2.1724 H 0 0 0 0 0 0 2.2998 4.4112 2.7664 H 0 0 0 0 0 0 1.8511 6.0022 0.4968 H 0 0 0 0 0 0 4.7046 3.0495 -2.6656 H 0 0 0 0 0 0 4.4226 4.6962 -3.1881 H 0 0 0 0 0 0 6.6892 4.0439 -3.8780 H 0 0 0 0 0 0 8.8367 4.3848 -0.8336 H 0 0 0 0 0 0 11.2548 4.7870 -0.9773 H 0 0 0 0 0 0 12.3451 5.1588 -3.1866 H 0 0 0 0 0 0 8.5453 4.7344 -5.1464 H 0 0 0 0 0 0 1.8967 1.3110 1.2995 H 0 0 0 0 0 0 -0.2399 0.1024 1.1213 H 0 0 0 0 0 0 -2.6224 0.0608 0.5033 H 0 0 0 0 0 0 -4.4618 3.6194 -1.1126 H 0 0 0 0 0 0 -2.3367 4.8143 -0.9260 H 0 0 0 0 0 0 0.0111 4.8588 -0.3153 H 0 0 0 0 0 0 -6.8470 0.8759 -0.8788 H 0 0 0 0 0 0 -6.3312 2.4461 -0.2752 H 0 0 0 0 0 0 -5.8932 1.9251 -1.9206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03451328 > 2_S_8_3_20_1 > -25.3107 > 6.86618e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03451328-3584 $$$$ ZINC03451461 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.4334 5.6520 -0.0728 C 0 0 0 0 0 0 8.4570 5.0056 -0.9469 N 0 0 0 0 0 0 8.7368 5.1547 -2.3733 C 0 0 0 0 0 0 7.3857 4.3178 -0.4722 C 0 0 0 0 0 0 7.3111 3.9315 0.8864 C 0 0 0 0 0 0 6.2021 3.2188 1.3809 C 0 0 0 0 0 0 5.1345 2.8698 0.5219 C 0 0 0 0 0 0 5.1996 3.2577 -0.8314 C 0 0 0 0 0 0 6.3106 3.9691 -1.3224 C 0 0 0 0 0 0 3.9727 2.1639 0.9374 N 0 0 0 0 0 0 3.7028 1.5299 2.0936 C 0 0 0 0 0 0 4.4818 1.4344 3.0383 O 0 0 0 0 0 0 2.3270 0.8670 2.1950 C 0 0 0 0 0 0 1.4331 1.4575 1.2548 O 0 0 0 0 0 0 0.1846 0.9779 1.1381 C 0 0 0 0 0 0 -0.2364 0.0178 1.7826 O 0 0 0 0 0 0 -0.6286 1.7208 0.1349 C 0 0 0 0 0 0 -0.1486 2.8905 -0.5039 C 0 0 0 0 0 0 -0.9480 3.5644 -1.4482 C 0 0 0 0 0 0 -2.2309 3.0819 -1.7657 C 0 0 0 0 0 0 -2.7190 1.9170 -1.1319 C 0 0 0 0 0 0 -1.9200 1.2451 -0.1865 C 0 0 0 0 0 0 -3.9399 1.4446 -1.4242 N 0 0 0 0 0 0 -3.1938 3.9304 -2.9249 Cl 0 0 0 0 0 0 10.1096 4.9118 0.3568 H 0 0 0 0 0 0 10.0359 6.3892 -0.6048 H 0 0 0 0 0 0 8.9354 6.1781 0.7430 H 0 0 0 0 0 0 8.0805 5.9060 -2.8143 H 0 0 0 0 0 0 9.7678 5.4584 -2.5590 H 0 0 0 0 0 0 8.5844 4.2113 -2.8992 H 0 0 0 0 0 0 8.1072 4.1663 1.5756 H 0 0 0 0 0 0 6.2001 2.9576 2.4277 H 0 0 0 0 0 0 4.3988 3.0128 -1.5130 H 0 0 0 0 0 0 6.3145 4.2506 -2.3639 H 0 0 0 0 0 0 3.2217 2.1099 0.2671 H 0 0 0 0 0 0 1.9442 0.9876 3.2103 H 0 0 0 0 0 0 2.4413 -0.2019 2.0055 H 0 0 0 0 0 0 0.8286 3.2900 -0.2751 H 0 0 0 0 0 0 -0.5807 4.4577 -1.9313 H 0 0 0 0 0 0 -2.2947 0.3527 0.2955 H 0 0 0 0 0 0 -4.3883 0.7510 -0.8447 H 0 0 0 0 0 0 -4.5489 2.0019 -2.0095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03451461 > -10.3153 > 8.30706e-05 > 1 > ZINC03451461-3585 $$$$ ZINC03451480 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1001 1.3910 -0.0097 C 0 0 0 0 0 0 -0.0187 -0.1439 -0.0547 C 0 0 0 0 0 0 0.8088 -0.6173 -1.1761 N 0 0 0 0 0 0 0.1297 -0.8494 -2.4065 C 0 0 0 0 0 0 0.2159 0.1321 -3.4190 C 0 0 0 0 0 0 -0.4644 -0.0389 -4.6378 C 0 0 0 0 0 0 -1.2399 -1.1918 -4.8540 C 0 0 0 0 0 0 -1.3336 -2.1813 -3.8545 C 0 0 0 0 0 0 -0.6470 -2.0202 -2.6214 C 0 0 0 0 0 0 -0.7517 -3.0393 -1.6437 C 0 0 0 0 0 0 -1.5299 -4.1879 -1.8843 C 0 0 0 0 0 0 -2.2116 -4.3348 -3.1058 C 0 0 0 0 0 0 -2.1121 -3.3337 -4.0895 C 0 0 0 0 0 0 2.1483 -0.8328 -1.0838 C 0 0 0 0 0 0 2.8226 -1.2166 -2.0433 O 0 0 0 0 0 0 2.8504 -0.5977 0.2637 C 0 0 0 0 0 0 4.2582 -0.7243 0.1089 O 0 0 0 0 0 0 5.0620 -0.5736 1.1669 C 0 0 0 0 0 0 4.6487 -0.3196 2.2995 O 0 0 0 0 0 0 6.5029 -0.7433 0.8292 C 0 0 0 0 0 0 6.9309 -1.0563 -0.4843 C 0 0 0 0 0 0 8.3023 -1.2090 -0.7683 C 0 0 0 0 0 0 9.2597 -1.0517 0.2506 C 0 0 0 0 0 0 8.8418 -0.7392 1.5641 C 0 0 0 0 0 0 7.4705 -0.5875 1.8474 C 0 0 0 0 0 0 9.7431 -0.5860 2.5460 N 0 0 0 0 0 0 10.9371 -1.2507 -0.1214 Cl 0 0 0 0 0 0 0.8781 1.8533 0.1199 H 0 0 0 0 0 0 -0.5343 1.7872 -0.9287 H 0 0 0 0 0 0 -0.7316 1.7200 0.8162 H 0 0 0 0 0 0 0.3217 -0.5380 0.9027 H 0 0 0 0 0 0 -1.0304 -0.5366 -0.1704 H 0 0 0 0 0 0 0.8093 1.0214 -3.2634 H 0 0 0 0 0 0 -0.3900 0.7145 -5.4085 H 0 0 0 0 0 0 -1.7584 -1.3150 -5.7937 H 0 0 0 0 0 0 -0.2339 -2.9601 -0.7006 H 0 0 0 0 0 0 -1.6006 -4.9597 -1.1316 H 0 0 0 0 0 0 -2.8068 -5.2172 -3.2913 H 0 0 0 0 0 0 -2.6343 -3.4565 -5.0271 H 0 0 0 0 0 0 2.6146 0.3984 0.6394 H 0 0 0 0 0 0 2.4910 -1.3332 0.9854 H 0 0 0 0 0 0 6.2165 -1.1837 -1.2864 H 0 0 0 0 0 0 8.6230 -1.4486 -1.7712 H 0 0 0 0 0 0 7.1525 -0.3456 2.8518 H 0 0 0 0 0 0 9.4666 -0.5759 3.5160 H 0 0 0 0 0 0 10.7093 -0.8184 2.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03451480 > 31.5371 > 5.0824e-05 > 1 > ZINC03451480-3586 $$$$ ZINC03451483 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.8484 0.8198 2.8746 C 0 0 0 0 0 0 5.1053 1.5527 2.4032 C 0 0 0 0 0 0 4.9107 1.9508 1.0539 O 0 0 0 0 0 0 5.9570 2.5695 0.3959 C 0 0 0 0 0 0 7.1704 2.9506 1.0215 C 0 0 0 0 0 0 8.1883 3.5795 0.2801 C 0 0 0 0 0 0 8.0065 3.8348 -1.0906 C 0 0 0 0 0 0 6.8064 3.4622 -1.7232 C 0 0 0 0 0 0 5.7797 2.8297 -0.9820 C 0 0 0 0 0 0 4.5380 2.4145 -1.5268 N 0 0 0 0 0 0 4.0398 2.5039 -2.7710 C 0 0 0 0 0 0 4.6330 2.9903 -3.7307 O 0 0 0 0 0 0 2.6345 1.9320 -2.9718 C 0 0 0 0 0 0 1.9452 1.9053 -1.7251 O 0 0 0 0 0 0 0.7239 1.3583 -1.6502 C 0 0 0 0 0 0 0.1518 0.8397 -2.6087 O 0 0 0 0 0 0 0.1408 1.4366 -0.2814 C 0 0 0 0 0 0 0.7952 2.1159 0.7757 C 0 0 0 0 0 0 0.2092 2.1719 2.0555 C 0 0 0 0 0 0 -1.0288 1.5493 2.2976 C 0 0 0 0 0 0 -1.6885 0.8685 1.2496 C 0 0 0 0 0 0 -1.1046 0.8171 -0.0311 C 0 0 0 0 0 0 -2.8692 0.2695 1.4650 N 0 0 0 0 0 0 -1.7262 1.6339 3.8779 Cl 0 0 0 0 0 0 2.9778 1.4729 2.8337 H 0 0 0 0 0 0 3.6451 -0.0514 2.2515 H 0 0 0 0 0 0 3.9594 0.4769 3.9034 H 0 0 0 0 0 0 5.9681 0.8895 2.4848 H 0 0 0 0 0 0 5.2804 2.4237 3.0366 H 0 0 0 0 0 0 7.3461 2.7744 2.0712 H 0 0 0 0 0 0 9.1104 3.8674 0.7642 H 0 0 0 0 0 0 8.7871 4.3175 -1.6609 H 0 0 0 0 0 0 6.7007 3.6732 -2.7761 H 0 0 0 0 0 0 3.9183 1.9909 -0.8508 H 0 0 0 0 0 0 2.7247 0.9278 -3.3900 H 0 0 0 0 0 0 2.0924 2.5478 -3.6918 H 0 0 0 0 0 0 1.7467 2.6048 0.6212 H 0 0 0 0 0 0 0.7083 2.6949 2.8576 H 0 0 0 0 0 0 -1.6101 0.2947 -0.8314 H 0 0 0 0 0 0 -3.4519 -0.0316 0.6984 H 0 0 0 0 0 0 -3.3358 0.4222 2.3497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03451483 > -15.9085 > 0.000100922 > 1 > ZINC03451483-3587 $$$$ ZINC03452364 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8201 3.8869 -1.6712 C 0 0 0 0 0 0 -0.9486 3.1471 -0.8494 C 0 0 0 0 0 0 0.0309 2.2986 -1.4117 C 0 0 0 0 0 0 0.1205 2.2108 -2.8180 C 0 0 0 0 0 0 -0.7476 2.9512 -3.6426 C 0 0 0 0 0 0 -1.7314 3.7893 -3.0795 C 0 0 0 0 0 0 -2.5599 4.5140 -3.9786 N 0 0 0 0 0 0 -3.7199 5.1582 -3.7597 C 0 0 0 0 0 0 -4.2885 5.2191 -2.6730 O 0 0 0 0 0 0 -4.3564 5.8473 -4.9666 C 0 0 0 0 0 0 -3.5988 5.4349 -6.5772 S 0 0 0 0 0 0 -4.6359 6.4151 -7.5942 C 0 0 0 0 0 0 -4.4659 6.3616 -8.9484 N 0 0 0 0 0 0 -3.7800 5.7914 -9.4214 H 0 0 0 0 0 0 -5.3786 7.2037 -9.5159 C 0 0 0 0 0 0 -5.7050 7.5824 -10.8276 C 0 0 0 0 0 0 -6.7497 8.5119 -10.9805 C 0 0 0 0 0 0 -7.3999 9.0029 -9.8245 C 0 0 0 0 0 0 -7.0889 8.6408 -8.5559 N 0 0 0 0 0 0 -6.0972 7.7589 -8.4240 C 0 0 0 0 0 0 -5.6130 7.2501 -7.2316 N 0 0 0 0 0 0 -7.2242 9.0393 -12.5511 Cl 0 0 0 0 0 0 0.8702 1.5817 -0.6282 N 0 0 0 0 0 0 1.2959 1.9825 0.7139 C 0 0 0 0 0 0 0.7575 1.0041 1.7748 C 0 0 0 0 0 0 1.1964 -0.3170 1.4693 O 0 0 0 0 0 0 0.7276 -0.7467 0.1939 C 0 0 0 0 0 0 1.2482 0.1958 -0.9106 C 0 0 0 0 0 0 -2.5466 4.5253 -1.1922 H 0 0 0 0 0 0 -1.0606 3.2315 0.2203 H 0 0 0 0 0 0 0.8716 1.5882 -3.2797 H 0 0 0 0 0 0 -0.6479 2.8649 -4.7143 H 0 0 0 0 0 0 -2.2754 4.5182 -4.9470 H 0 0 0 0 0 0 -5.4146 5.5842 -4.9939 H 0 0 0 0 0 0 -4.3036 6.9253 -4.8103 H 0 0 0 0 0 0 -5.1872 7.1873 -11.6879 H 0 0 0 0 0 0 -8.2045 9.7175 -9.9239 H 0 0 0 0 0 0 2.3863 1.9828 0.7445 H 0 0 0 0 0 0 0.9939 3.0037 0.9463 H 0 0 0 0 0 0 -0.3323 1.0396 1.8199 H 0 0 0 0 0 0 1.1268 1.2802 2.7626 H 0 0 0 0 0 0 -0.3633 -0.7791 0.1895 H 0 0 0 0 0 0 1.0752 -1.7640 0.0134 H 0 0 0 0 0 0 0.8570 -0.1387 -1.8713 H 0 0 0 0 0 0 2.3351 0.1295 -0.9738 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03452364 > -21.32 > 0.000124274 > 1 > ZINC03452364-3588 $$$$ ZINC03452364 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.4979 4.0240 -2.5616 C 0 0 0 0 0 0 0.1348 3.1737 -1.6348 C 0 0 0 0 0 0 -0.2609 1.8242 -1.5026 C 0 0 0 0 0 0 -1.3086 1.3454 -2.3190 C 0 0 0 0 0 0 -1.9417 2.1921 -3.2485 C 0 0 0 0 0 0 -1.5395 3.5364 -3.3853 C 0 0 0 0 0 0 -2.2376 4.3288 -4.3366 N 0 0 0 0 0 0 -1.9349 5.5332 -4.8529 C 0 0 0 0 0 0 -0.9335 6.1834 -4.5659 O 0 0 0 0 0 0 -2.9192 6.1072 -5.8715 C 0 0 0 0 0 0 -4.2514 4.9659 -6.3854 S 0 0 0 0 0 0 -5.0804 6.0108 -7.5259 C 0 0 0 0 0 0 -4.7508 7.2781 -7.7804 N 0 0 0 0 0 0 -6.5085 4.6170 -8.1424 H 0 0 0 0 0 0 -5.6920 7.6462 -8.7285 C 0 0 0 0 0 0 -5.9222 8.8478 -9.4282 C 0 0 0 0 0 0 -6.9918 8.8920 -10.3478 C 0 0 0 0 0 0 -7.7941 7.7416 -10.5395 C 0 0 0 0 0 0 -7.6166 6.5627 -9.8937 N 0 0 0 0 0 0 -6.5748 6.5700 -9.0193 C 0 0 0 0 0 0 -6.1320 5.5453 -8.2148 N 0 0 0 0 0 0 -7.3163 10.3374 -11.2293 Cl 0 0 0 0 0 0 0.3422 1.0030 -0.6116 N 0 0 0 0 0 0 1.7356 1.1290 -0.1805 C 0 0 0 0 0 0 1.8183 1.4319 1.3274 C 0 0 0 0 0 0 1.1436 0.4097 2.0559 O 0 0 0 0 0 0 -0.2335 0.3288 1.6980 C 0 0 0 0 0 0 -0.3768 0.0151 0.1946 C 0 0 0 0 0 0 -0.1685 5.0504 -2.6118 H 0 0 0 0 0 0 0.9144 3.5854 -1.0129 H 0 0 0 0 0 0 -1.6246 0.3153 -2.2549 H 0 0 0 0 0 0 -2.7349 1.7915 -3.8618 H 0 0 0 0 0 0 -3.0732 3.9227 -4.7318 H 0 0 0 0 0 0 -3.3621 7.0077 -5.4448 H 0 0 0 0 0 0 -2.3557 6.4170 -6.7524 H 0 0 0 0 0 0 -5.2944 9.7091 -9.2620 H 0 0 0 0 0 0 -8.6140 7.7730 -11.2435 H 0 0 0 0 0 0 2.2467 0.1877 -0.3872 H 0 0 0 0 0 0 2.2705 1.8870 -0.7525 H 0 0 0 0 0 0 1.3833 2.4070 1.5528 H 0 0 0 0 0 0 2.8599 1.4657 1.6472 H 0 0 0 0 0 0 -0.7380 1.2643 1.9456 H 0 0 0 0 0 0 -0.7079 -0.4531 2.2911 H 0 0 0 0 0 0 -1.4366 -0.0130 -0.0584 H 0 0 0 0 0 0 0.0239 -0.9768 -0.0180 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03452364 > -24.3833 > 0.000111985 > 1 > ZINC03452364-3589 $$$$ ZINC03452368 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.4531 -10.6063 -4.3775 C 0 0 0 0 0 0 -2.5152 -11.0821 -2.9354 C 0 0 0 0 0 0 -2.5284 -12.4680 -2.6694 C 0 0 0 0 0 0 -2.5867 -12.9393 -1.3448 C 0 0 0 0 0 0 -2.6284 -12.0242 -0.2777 C 0 0 0 0 0 0 -2.6143 -10.6409 -0.5360 C 0 0 0 0 0 0 -2.5664 -10.1568 -1.8629 C 0 0 0 0 0 0 -2.5272 -8.8348 -2.1281 N 0 0 0 0 0 0 -3.1522 -7.7174 -1.6292 C 0 0 0 0 0 0 -2.9250 -6.6326 -2.3427 N 0 0 0 0 0 0 -3.5290 -5.5633 -1.8346 C 0 0 0 0 0 0 -4.3226 -5.5113 -0.7652 N 0 0 0 0 0 0 -4.4444 -6.6886 -0.1964 C 0 0 0 0 0 0 -3.9036 -7.8343 -0.5442 N 0 0 0 0 0 0 -5.2410 -6.7204 0.9025 N 0 0 0 0 0 0 -3.3047 -4.2556 -2.5778 C 0 0 0 0 0 0 -3.2264 -3.1304 -1.7123 O 0 0 0 0 0 0 -2.1606 -3.0011 -0.9057 C 0 0 0 0 0 0 -1.1995 -3.7683 -0.9332 O 0 0 0 0 0 0 -2.3010 -1.8417 0.0201 C 0 0 0 0 0 0 -3.5847 -1.4969 0.4969 C 0 0 0 0 0 0 -3.7309 -0.4191 1.3879 C 0 0 0 0 0 0 -2.5829 0.2855 1.7781 C 0 0 0 0 0 0 -1.3515 -0.0196 1.3343 N 0 0 0 0 0 0 -1.2132 -1.0567 0.4802 C 0 0 0 0 0 0 0.4607 -1.2881 -0.0633 S 0 0 0 0 0 0 1.4951 -0.1381 0.8850 C 0 0 0 0 0 0 -1.5193 -10.0750 -4.5618 H 0 0 0 0 0 0 -2.5092 -11.4414 -5.0758 H 0 0 0 0 0 0 -3.2853 -9.9353 -4.5924 H 0 0 0 0 0 0 -2.4939 -13.1794 -3.4814 H 0 0 0 0 0 0 -2.5970 -14.0016 -1.1475 H 0 0 0 0 0 0 -2.6691 -12.3800 0.7411 H 0 0 0 0 0 0 -2.6382 -9.9538 0.2970 H 0 0 0 0 0 0 -2.0715 -8.6158 -2.9959 H 0 0 0 0 0 0 -5.1673 -7.5396 1.4824 H 0 0 0 0 0 0 -5.4516 -5.8377 1.3348 H 0 0 0 0 0 0 -4.1364 -4.1054 -3.2655 H 0 0 0 0 0 0 -2.4010 -4.3219 -3.1860 H 0 0 0 0 0 0 -4.4593 -2.0576 0.1987 H 0 0 0 0 0 0 -4.7025 -0.1405 1.7691 H 0 0 0 0 0 0 -2.6554 1.1182 2.4621 H 0 0 0 0 0 0 2.5420 -0.2549 0.6075 H 0 0 0 0 0 0 1.1954 0.8915 0.6891 H 0 0 0 0 0 0 1.3934 -0.3318 1.9528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03452368 > -263.55 > 9.87659e-05 > 1 > ZINC03452368-3590 $$$$ ZINC03453237 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.5985 -2.0195 -0.2504 C 0 0 0 0 0 0 -8.5585 -0.9506 0.0168 C 0 0 0 0 0 0 -8.7935 0.3788 -0.3849 C 0 0 0 0 0 0 -7.8363 1.3865 -0.1413 C 0 0 0 0 0 0 -6.6350 1.0580 0.5451 C 0 0 0 0 0 0 -6.3902 -0.2839 0.9177 C 0 0 0 0 0 0 -7.3512 -1.2794 0.6626 C 0 0 0 0 0 0 -4.9080 -0.7286 1.6893 Cl 0 0 0 0 0 0 -5.6183 2.0075 0.8209 N 0 0 0 0 0 0 -5.7291 3.1021 1.5893 C 0 0 0 0 0 0 -6.7937 3.5186 2.0406 O 0 0 0 0 0 0 -4.4349 3.8646 1.8705 C 0 0 0 0 0 0 -3.3598 2.9388 1.9897 O 0 0 0 0 0 0 -2.1062 3.3912 2.1344 C 0 0 0 0 0 0 -1.8092 4.5851 2.0938 O 0 0 0 0 0 0 -1.1062 2.3084 2.2862 C 0 0 0 0 0 0 0.0892 2.4699 1.6761 C 0 0 0 0 0 0 1.1097 1.4304 1.6807 C 0 0 0 0 0 0 2.2080 1.5449 1.1487 O 0 0 0 0 0 0 0.7757 0.2902 2.3081 N 0 0 0 0 0 0 1.4732 -0.4365 2.3040 H 0 0 0 0 0 0 -0.4279 0.0603 3.0179 C 0 0 0 0 0 0 -1.4161 1.0721 3.0591 C 0 0 0 0 0 0 -2.5601 0.8584 3.8696 C 0 0 0 0 0 0 -2.7366 -0.3575 4.5582 C 0 0 0 0 0 0 -1.7656 -1.3709 4.4663 C 0 0 0 0 0 0 -0.6038 -1.1589 3.7027 C 0 0 0 0 0 0 -8.1264 2.7894 -0.6504 C 0 0 0 0 0 0 -10.1014 -1.8417 -1.2015 H 0 0 0 0 0 0 -9.1442 -3.0099 -0.2914 H 0 0 0 0 0 0 -10.3495 -2.0191 0.5401 H 0 0 0 0 0 0 -9.7153 0.6272 -0.8919 H 0 0 0 0 0 0 -7.1533 -2.2968 0.9661 H 0 0 0 0 0 0 -4.6680 1.6960 0.6818 H 0 0 0 0 0 0 -4.5420 4.4410 2.7913 H 0 0 0 0 0 0 -4.2611 4.5670 1.0532 H 0 0 0 0 0 0 0.2981 3.3740 1.1216 H 0 0 0 0 0 0 -3.3221 1.6126 3.9883 H 0 0 0 0 0 0 -3.6216 -0.5115 5.1591 H 0 0 0 0 0 0 -1.9046 -2.3029 4.9951 H 0 0 0 0 0 0 0.1509 -1.9307 3.6595 H 0 0 0 0 0 0 -7.2167 3.2909 -0.9796 H 0 0 0 0 0 0 -8.8097 2.7639 -1.4993 H 0 0 0 0 0 0 -8.5892 3.3879 0.1345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03453237 > -15.6702 > 5.39489e-05 > 1 > ZINC03453237-3591 $$$$ ZINC03453427 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.1921 0.1967 2.3655 C 0 0 0 0 0 0 -5.2945 0.3602 0.9587 O 0 0 0 0 0 0 -6.4974 0.7883 0.4327 C 0 0 0 0 0 0 -7.6475 1.0658 1.2123 C 0 0 0 0 0 0 -8.8370 1.4973 0.5956 C 0 0 0 0 0 0 -8.8919 1.6554 -0.8004 C 0 0 0 0 0 0 -7.7563 1.3833 -1.5850 C 0 0 0 0 0 0 -6.5567 0.9506 -0.9701 C 0 0 0 0 0 0 -5.3583 0.6532 -1.6686 N 0 0 0 0 0 0 -5.0426 0.7399 -2.9715 C 0 0 0 0 0 0 -5.8191 1.0948 -3.8544 O 0 0 0 0 0 0 -3.6049 0.3584 -3.3401 C 0 0 0 0 0 0 -2.8213 0.2568 -2.1536 O 0 0 0 0 0 0 -1.5099 0.0071 -2.2264 C 0 0 0 0 0 0 -0.9172 -0.1861 -3.2875 O 0 0 0 0 0 0 -0.8566 -0.0719 -0.8961 C 0 0 0 0 0 0 0.1515 -0.9610 -0.7493 C 0 0 0 0 0 0 0.7838 -1.2136 0.5382 C 0 0 0 0 0 0 1.7142 -1.9936 0.7055 O 0 0 0 0 0 0 0.2728 -0.5363 1.5799 N 0 0 0 0 0 0 0.6998 -0.7182 2.4740 H 0 0 0 0 0 0 -0.7400 0.4503 1.5068 C 0 0 0 0 0 0 -1.3312 0.7502 0.2565 C 0 0 0 0 0 0 -2.2484 1.8313 0.1953 C 0 0 0 0 0 0 -2.6167 2.5317 1.3603 C 0 0 0 0 0 0 -2.0571 2.1830 2.6025 C 0 0 0 0 0 0 -1.1090 1.1471 2.6752 C 0 0 0 0 0 0 -10.3538 2.1836 -1.5472 Cl 0 0 0 0 0 0 -5.8934 -0.5534 2.7333 H 0 0 0 0 0 0 -4.1864 -0.1428 2.6138 H 0 0 0 0 0 0 -5.3594 1.1389 2.8890 H 0 0 0 0 0 0 -7.6453 0.9550 2.2854 H 0 0 0 0 0 0 -9.7123 1.7073 1.1929 H 0 0 0 0 0 0 -7.8344 1.5142 -2.6531 H 0 0 0 0 0 0 -4.5988 0.3466 -1.0746 H 0 0 0 0 0 0 -3.1967 1.1192 -4.0083 H 0 0 0 0 0 0 -3.6132 -0.5915 -3.8772 H 0 0 0 0 0 0 0.4786 -1.5556 -1.5909 H 0 0 0 0 0 0 -2.6810 2.1594 -0.7364 H 0 0 0 0 0 0 -3.3266 3.3444 1.2969 H 0 0 0 0 0 0 -2.3371 2.7256 3.4942 H 0 0 0 0 0 0 -0.6568 0.9070 3.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03453427 > -20.4735 > 5.37249e-05 > 1 > ZINC03453427-3592 $$$$ ZINC03453718 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.8869 3.6161 -4.3579 C 0 0 0 0 0 0 7.2429 4.7358 -3.3940 C 0 0 0 0 0 0 8.3105 5.6023 -3.7123 C 0 0 0 0 0 0 8.6652 6.6473 -2.8392 C 0 0 0 0 0 0 7.9498 6.8328 -1.6426 C 0 0 0 0 0 0 6.8834 5.9730 -1.3199 C 0 0 0 0 0 0 6.5254 4.9143 -2.1848 C 0 0 0 0 0 0 5.4902 4.0964 -1.9035 N 0 0 0 0 0 0 5.0141 3.4750 -0.7743 C 0 0 0 0 0 0 4.0525 2.6084 -1.0241 N 0 0 0 0 0 0 3.6103 2.0224 0.0846 C 0 0 0 0 0 0 4.0285 2.2170 1.3307 N 0 0 0 0 0 0 4.9968 3.1032 1.3814 C 0 0 0 0 0 0 5.5478 3.7811 0.3993 N 0 0 0 0 0 0 5.4905 3.3506 2.6215 N 0 0 0 0 0 0 2.4625 1.0587 -0.0871 C 0 0 0 0 0 0 1.2227 1.7383 -0.0503 O 0 0 0 0 0 0 0.1105 1.0447 -0.2589 C 0 0 0 0 0 0 0.0711 -0.1651 -0.4853 O 0 0 0 0 0 0 -1.0897 1.8724 -0.1926 C 0 0 0 0 0 0 -2.4093 1.5313 -0.3526 C 0 0 0 0 0 0 -3.1689 2.7243 -0.1857 C 0 0 0 0 0 0 -2.2428 3.6922 0.0625 C 0 0 0 0 0 0 -0.9754 3.2111 0.0654 O 0 0 0 0 0 0 -2.6444 5.5241 0.3754 Br 0 0 0 0 0 0 5.8899 3.7726 -4.7700 H 0 0 0 0 0 0 7.5908 3.5661 -5.1887 H 0 0 0 0 0 0 6.9065 2.6534 -3.8460 H 0 0 0 0 0 0 8.8651 5.4703 -4.6297 H 0 0 0 0 0 0 9.4840 7.3070 -3.0880 H 0 0 0 0 0 0 8.2154 7.6352 -0.9704 H 0 0 0 0 0 0 6.3409 6.1364 -0.4003 H 0 0 0 0 0 0 5.0648 3.6979 -2.7213 H 0 0 0 0 0 0 4.9319 3.0478 3.4010 H 0 0 0 0 0 0 6.0596 4.1743 2.7217 H 0 0 0 0 0 0 2.4977 0.3068 0.7029 H 0 0 0 0 0 0 2.5761 0.5355 -1.0380 H 0 0 0 0 0 0 -2.7741 0.5364 -0.5647 H 0 0 0 0 0 0 -4.2392 2.8593 -0.2387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC03453718 > -232.077 > 0.00013827 > 1 > ZINC03453718-3593 $$$$ ZINC03454186 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.5603 -0.7006 -0.1886 C 0 0 0 0 0 0 0.3719 -0.1086 0.5780 C 0 0 0 0 0 0 0.2391 1.4079 0.3775 C 0 0 0 0 0 0 -0.9505 2.0021 1.1444 C 0 0 0 0 0 0 -1.0679 3.4998 0.9356 C 0 0 0 0 0 0 -1.9229 4.0113 -0.0620 C 0 0 0 0 0 0 -2.0278 5.4019 -0.2583 C 0 0 0 0 0 0 -1.2886 6.3109 0.5262 C 0 0 0 0 0 0 -0.4282 5.7729 1.5282 C 0 0 0 0 0 0 -0.3161 4.3854 1.7332 C 0 0 0 0 0 0 0.3883 7.0856 2.3732 S 0 0 0 0 0 0 -0.4745 8.2270 1.3374 C 0 0 0 0 0 0 -1.3043 7.6974 0.4296 N 0 0 0 0 0 0 -0.2616 9.6197 1.4942 N 0 0 0 0 0 0 -0.8155 10.6640 0.8484 C 0 0 0 0 0 0 -1.6630 10.5603 -0.0353 O 0 0 0 0 0 0 -0.2833 11.9375 1.3324 C 0 0 0 0 0 0 1.0519 12.0849 1.5168 C 0 0 0 0 0 0 1.6438 13.3485 1.9374 C 0 0 0 0 0 0 2.8406 13.5004 2.1523 O 0 0 0 0 0 0 0.7872 14.3709 2.0948 N 0 0 0 0 0 0 1.1914 15.2501 2.3744 H 0 0 0 0 0 0 -0.6171 14.3034 1.9278 C 0 0 0 0 0 0 -1.2141 13.0790 1.5468 C 0 0 0 0 0 0 -2.6259 13.0256 1.4292 C 0 0 0 0 0 0 -3.4094 14.1726 1.6627 C 0 0 0 0 0 0 -2.7975 15.3866 2.0250 C 0 0 0 0 0 0 -1.3990 15.4526 2.1612 C 0 0 0 0 0 0 1.6298 -1.7769 -0.0286 H 0 0 0 0 0 0 1.4626 -0.5311 -1.2614 H 0 0 0 0 0 0 2.5016 -0.2561 0.1363 H 0 0 0 0 0 0 0.4835 -0.3301 1.6403 H 0 0 0 0 0 0 -0.5455 -0.6029 0.2553 H 0 0 0 0 0 0 1.1591 1.8992 0.6972 H 0 0 0 0 0 0 0.1281 1.6265 -0.6856 H 0 0 0 0 0 0 -1.8774 1.5206 0.8291 H 0 0 0 0 0 0 -0.8503 1.7978 2.2114 H 0 0 0 0 0 0 -2.4995 3.3395 -0.6824 H 0 0 0 0 0 0 -2.6810 5.7964 -1.0214 H 0 0 0 0 0 0 0.3472 4.0091 2.4977 H 0 0 0 0 0 0 0.3974 9.8718 2.2114 H 0 0 0 0 0 0 1.7344 11.2726 1.3137 H 0 0 0 0 0 0 -3.1347 12.1132 1.1551 H 0 0 0 0 0 0 -4.4839 14.1179 1.5608 H 0 0 0 0 0 0 -3.4017 16.2648 2.2022 H 0 0 0 0 0 0 -0.9373 16.3860 2.4485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03454186 > -13.9676 > 0.000139179 > 1 > ZINC03454186-3594 $$$$ ZINC03454933 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9150 -3.2624 1.7934 C 0 0 0 0 0 0 -7.1309 -2.8485 0.9771 C 0 0 0 0 0 0 -8.4182 -3.1900 1.4439 C 0 0 0 0 0 0 -9.5629 -2.8228 0.7135 C 0 0 0 0 0 0 -9.4270 -2.1068 -0.4883 C 0 0 0 0 0 0 -8.1480 -1.7601 -0.9627 C 0 0 0 0 0 0 -6.9889 -2.1345 -0.2398 C 0 0 0 0 0 0 -5.6722 -1.8012 -0.6567 N 0 0 0 0 0 0 -5.2077 -1.4211 -1.8612 C 0 0 0 0 0 0 -5.9011 -1.2426 -2.8588 O 0 0 0 0 0 0 -3.7008 -1.1959 -1.9472 C 0 0 0 0 0 0 -2.7569 -2.4854 -1.0763 S 0 0 0 0 0 0 -1.1787 -1.6314 -0.7122 C 0 0 0 0 0 0 -0.8604 -0.4895 -1.2442 N 0 0 0 0 0 0 0.3490 0.1214 -0.9024 C 0 0 0 0 0 0 0.6925 1.3518 -1.4988 C 0 0 0 0 0 0 1.9044 1.9881 -1.1668 C 0 0 0 0 0 0 2.7797 1.3972 -0.2353 C 0 0 0 0 0 0 2.4417 0.1682 0.3637 C 0 0 0 0 0 0 1.2269 -0.4696 0.0298 C 0 0 0 0 0 0 0.8335 -1.7787 0.6466 C 0 0 0 0 0 0 1.5678 -2.3078 1.4858 O 0 0 0 0 0 0 -0.3447 -2.3167 0.2255 N 0 0 0 0 0 0 -0.7611 -3.6232 0.7952 C 0 0 0 0 0 0 -1.7117 -3.4610 2.0015 C 0 0 0 0 0 0 -2.1962 -4.8053 2.5566 C 0 0 0 0 0 0 -3.1990 -4.5630 3.5200 O 0 0 0 0 0 0 -11.1301 -3.2466 1.2949 Cl 0 0 0 0 0 0 -5.3680 -2.3870 2.1444 H 0 0 0 0 0 0 -6.2007 -3.8435 2.6707 H 0 0 0 0 0 0 -5.2401 -3.8788 1.1985 H 0 0 0 0 0 0 -8.5388 -3.7366 2.3677 H 0 0 0 0 0 0 -10.3057 -1.8200 -1.0468 H 0 0 0 0 0 0 -8.0852 -1.1992 -1.8828 H 0 0 0 0 0 0 -4.9583 -1.9541 0.0373 H 0 0 0 0 0 0 -3.4941 -0.2186 -1.5108 H 0 0 0 0 0 0 -3.3833 -1.1564 -2.9897 H 0 0 0 0 0 0 0.0264 1.8125 -2.2144 H 0 0 0 0 0 0 2.1620 2.9307 -1.6274 H 0 0 0 0 0 0 3.7095 1.8853 0.0199 H 0 0 0 0 0 0 3.1140 -0.2851 1.0790 H 0 0 0 0 0 0 -1.1938 -4.2732 0.0354 H 0 0 0 0 0 0 0.1074 -4.1989 1.1212 H 0 0 0 0 0 0 -1.2079 -2.9052 2.7943 H 0 0 0 0 0 0 -2.5787 -2.8629 1.7229 H 0 0 0 0 0 0 -2.6101 -5.4293 1.7628 H 0 0 0 0 0 0 -1.3683 -5.3534 3.0095 H 0 0 0 0 0 0 -3.3843 -5.3694 3.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03454933 > 1.70774 > 0.000118936 > 1 > ZINC03454933-3595 $$$$ ZINC03454944 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9107 -3.2514 1.8122 C 0 0 0 0 0 0 -7.1266 -2.8442 0.9929 C 0 0 0 0 0 0 -8.4134 -3.1770 1.4668 C 0 0 0 0 0 0 -9.5578 -2.8146 0.7329 C 0 0 0 0 0 0 -9.4230 -2.1134 -0.4776 C 0 0 0 0 0 0 -8.1440 -1.7770 -0.9582 C 0 0 0 0 0 0 -6.9837 -2.1452 -0.2328 C 0 0 0 0 0 0 -5.6647 -1.8200 -0.6543 N 0 0 0 0 0 0 -5.2013 -1.4563 -1.8640 C 0 0 0 0 0 0 -5.8963 -1.2935 -2.8628 O 0 0 0 0 0 0 -3.6947 -1.2311 -1.9551 C 0 0 0 0 0 0 -2.7489 -2.5090 -1.0692 S 0 0 0 0 0 0 -1.1736 -1.6475 -0.7106 C 0 0 0 0 0 0 -0.8573 -0.5097 -1.2527 N 0 0 0 0 0 0 0.3496 0.1077 -0.9141 C 0 0 0 0 0 0 0.6910 1.3334 -1.5214 C 0 0 0 0 0 0 1.9004 1.9763 -1.1927 C 0 0 0 0 0 0 2.7753 1.3968 -0.2537 C 0 0 0 0 0 0 2.4394 0.1725 0.3562 C 0 0 0 0 0 0 1.2272 -0.4719 0.0257 C 0 0 0 0 0 0 0.8360 -1.7762 0.6538 C 0 0 0 0 0 0 1.5698 -2.2952 1.4998 O 0 0 0 0 0 0 -0.3394 -2.3217 0.2350 N 0 0 0 0 0 0 -0.7526 -3.6247 0.8149 C 0 0 0 0 0 0 -1.7055 -3.4556 2.0185 C 0 0 0 0 0 0 -2.1856 -4.7970 2.5843 C 0 0 0 0 0 0 -3.1896 -4.5508 3.5456 O 0 0 0 0 0 0 -10.5264 -1.7581 -1.1766 F 0 0 0 0 0 0 -5.3614 -2.3732 2.1526 H 0 0 0 0 0 0 -6.1964 -3.8220 2.6963 H 0 0 0 0 0 0 -5.2379 -3.8759 1.2235 H 0 0 0 0 0 0 -8.5324 -3.7121 2.3977 H 0 0 0 0 0 0 -10.5426 -3.0687 1.0962 H 0 0 0 0 0 0 -8.0854 -1.2278 -1.8851 H 0 0 0 0 0 0 -4.9506 -1.9641 0.0415 H 0 0 0 0 0 0 -3.4884 -0.2481 -1.5314 H 0 0 0 0 0 0 -3.3787 -1.2045 -2.9984 H 0 0 0 0 0 0 0.0252 1.7854 -2.2427 H 0 0 0 0 0 0 2.1563 2.9152 -1.6617 H 0 0 0 0 0 0 3.7030 1.8899 -0.0011 H 0 0 0 0 0 0 3.1114 -0.2721 1.0772 H 0 0 0 0 0 0 -1.1821 -4.2824 0.0599 H 0 0 0 0 0 0 0.1173 -4.1948 1.1469 H 0 0 0 0 0 0 -1.2047 -2.8912 2.8072 H 0 0 0 0 0 0 -2.5743 -2.8631 1.7336 H 0 0 0 0 0 0 -2.5969 -5.4288 1.7954 H 0 0 0 0 0 0 -1.3559 -5.3385 3.0418 H 0 0 0 0 0 0 -3.3715 -5.3542 4.0130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03454944 > 4.68126 > 0.000127189 > 1 > ZINC03454944-3596 $$$$ ZINC03454947 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9064 4.0903 6.5825 C 0 0 0 0 0 0 -2.3859 3.3869 5.3454 C 0 0 0 0 0 0 -1.6741 4.1013 4.3611 C 0 0 0 0 0 0 -1.1945 3.4386 3.2149 C 0 0 0 0 0 0 -1.4130 2.0549 3.0390 C 0 0 0 0 0 0 -2.1366 1.3445 4.0290 C 0 0 0 0 0 0 -2.6171 2.0074 5.1745 C 0 0 0 0 0 0 -3.3078 1.3167 6.1127 F 0 0 0 0 0 0 -0.9035 1.4695 1.8455 N 0 0 0 0 0 0 -0.7772 0.1736 1.5039 C 0 0 0 0 0 0 -1.0756 -0.7713 2.2284 O 0 0 0 0 0 0 -0.1819 -0.1116 0.1272 C 0 0 0 0 0 0 -0.7170 1.0584 -1.1601 S 0 0 0 0 0 0 0.2707 0.4926 -2.5954 C 0 0 0 0 0 0 1.0824 -0.5202 -2.5271 N 0 0 0 0 0 0 1.8417 -0.8777 -3.6442 C 0 0 0 0 0 0 2.7095 -1.9858 -3.5622 C 0 0 0 0 0 0 3.4907 -2.3596 -4.6731 C 0 0 0 0 0 0 3.4088 -1.6262 -5.8724 C 0 0 0 0 0 0 2.5435 -0.5184 -5.9600 C 0 0 0 0 0 0 1.7600 -0.1448 -4.8462 C 0 0 0 0 0 0 0.8229 1.0245 -4.9034 C 0 0 0 0 0 0 0.7410 1.6963 -5.9358 O 0 0 0 0 0 0 0.0898 1.2687 -3.7819 N 0 0 0 0 0 0 -0.9062 2.3679 -3.8264 C 0 0 0 0 0 0 -0.3235 3.7076 -3.3301 C 0 0 0 0 0 0 -1.3431 4.8508 -3.3931 C 0 0 0 0 0 0 -0.7699 6.0044 -2.8169 O 0 0 0 0 0 0 -2.4910 3.6290 7.4789 H 0 0 0 0 0 0 -2.6409 5.1475 6.5873 H 0 0 0 0 0 0 -3.9927 4.0092 6.6310 H 0 0 0 0 0 0 -1.4927 5.1597 4.4798 H 0 0 0 0 0 0 -0.6515 4.0079 2.4740 H 0 0 0 0 0 0 -2.3472 0.2904 3.9381 H 0 0 0 0 0 0 -0.5755 2.1198 1.1484 H 0 0 0 0 0 0 -0.4551 -1.1228 -0.1776 H 0 0 0 0 0 0 0.9048 -0.0877 0.2133 H 0 0 0 0 0 0 2.7795 -2.5532 -2.6452 H 0 0 0 0 0 0 4.1537 -3.2097 -4.6040 H 0 0 0 0 0 0 4.0083 -1.9124 -6.7248 H 0 0 0 0 0 0 2.4800 0.0440 -6.8813 H 0 0 0 0 0 0 -1.2699 2.5105 -4.8461 H 0 0 0 0 0 0 -1.8201 2.1139 -3.2908 H 0 0 0 0 0 0 0.0351 3.6062 -2.3058 H 0 0 0 0 0 0 0.5482 3.9737 -3.9306 H 0 0 0 0 0 0 -1.6248 5.0564 -4.4271 H 0 0 0 0 0 0 -2.2523 4.5919 -2.8483 H 0 0 0 0 0 0 -1.3530 6.7385 -2.9476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03454947 > 8.51081 > 8.41434e-05 > 1 > ZINC03454947-3597 $$$$ ZINC03454976 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.9222 4.9069 1.0506 C 0 0 0 0 0 0 -10.6619 3.4100 1.2710 C 0 0 1 0 0 0 -10.9079 3.1895 2.3125 H 0 0 0 0 0 0 -11.5635 2.5425 0.3699 C 0 0 0 0 0 0 -11.4430 1.0313 0.6313 C 0 0 0 0 0 0 -12.4120 0.2333 -0.2192 C 0 0 0 0 0 0 -13.7046 -0.0580 0.2647 C 0 0 0 0 0 0 -14.6069 -0.7941 -0.5277 C 0 0 0 0 0 0 -14.2204 -1.2404 -1.8063 C 0 0 0 0 0 0 -12.9310 -0.9501 -2.2925 C 0 0 0 0 0 0 -12.0281 -0.2140 -1.5008 C 0 0 0 0 0 0 -9.2490 3.1276 1.0257 N 0 0 0 0 0 0 -8.4476 2.4063 1.8216 C 0 0 0 0 0 0 -8.8155 1.9043 2.8801 O 0 0 0 0 0 0 -7.0215 2.2943 1.3694 C 0 0 0 0 0 0 -6.6933 2.1988 -0.0093 C 0 0 0 0 0 0 -5.3499 2.0700 -0.4304 C 0 0 0 0 0 0 -4.3261 2.0332 0.5419 C 0 0 0 0 0 0 -4.6664 2.1051 1.8932 C 0 0 0 0 0 0 -5.9920 2.2311 2.3358 C 0 0 0 0 0 0 -3.2695 1.9938 2.9111 S 0 0 0 0 0 0 -2.1671 1.8141 1.4804 C 0 0 0 0 0 0 -0.8828 1.6688 1.5275 N 0 0 0 0 0 0 -0.0061 1.4151 0.1317 S 0 0 0 0 0 0 -0.1045 0.0038 -0.2657 O 0 0 0 0 0 0 1.3078 2.0636 0.2275 O 0 0 0 0 0 0 -1.0028 2.3754 -1.0448 C 0 0 0 0 0 0 -2.4167 1.8033 -0.9994 C 0 0 0 0 0 0 -2.9894 1.9130 0.3412 N 0 0 0 0 0 0 -10.3010 5.5160 1.7086 H 0 0 0 0 0 0 -10.7175 5.2068 0.0223 H 0 0 0 0 0 0 -11.9617 5.1577 1.2657 H 0 0 0 0 0 0 -12.6024 2.8355 0.5291 H 0 0 0 0 0 0 -11.3526 2.7477 -0.6805 H 0 0 0 0 0 0 -10.4299 0.6840 0.4272 H 0 0 0 0 0 0 -11.6284 0.8169 1.6849 H 0 0 0 0 0 0 -14.0084 0.2813 1.2446 H 0 0 0 0 0 0 -15.5957 -1.0171 -0.1538 H 0 0 0 0 0 0 -14.9126 -1.8061 -2.4131 H 0 0 0 0 0 0 -12.6344 -1.2935 -3.2730 H 0 0 0 0 0 0 -11.0409 0.0047 -1.8808 H 0 0 0 0 0 0 -8.8268 3.5368 0.2085 H 0 0 0 0 0 0 -7.4737 2.2043 -0.7569 H 0 0 0 0 0 0 -5.1342 1.9895 -1.4849 H 0 0 0 0 0 0 -6.2187 2.2728 3.3923 H 0 0 0 0 0 0 -0.9485 3.4238 -0.7562 H 0 0 0 0 0 0 -0.5399 2.2588 -2.0229 H 0 0 0 0 0 0 -3.0251 2.3394 -1.7258 H 0 0 0 0 0 0 -2.4108 0.7527 -1.2947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03454976 > 2_S_12_4_1_3 > -28.3316 > 5.79959e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC03454976-3598 $$$$ ZINC03454978 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -11.3297 1.5280 1.8236 C 0 0 0 0 0 0 -10.7167 2.8680 1.3928 C 0 0 2 0 0 0 -10.8516 3.5663 2.2224 H 0 0 0 0 0 0 -11.4355 3.4453 0.1568 C 0 0 0 0 0 0 -10.9505 4.8465 -0.2530 C 0 0 0 0 0 0 -11.7493 5.4018 -1.4161 C 0 0 0 0 0 0 -11.3498 5.1339 -2.7422 C 0 0 0 0 0 0 -12.0957 5.6450 -3.8222 C 0 0 0 0 0 0 -13.2435 6.4243 -3.5800 C 0 0 0 0 0 0 -13.6454 6.6922 -2.2571 C 0 0 0 0 0 0 -12.9000 6.1815 -1.1766 C 0 0 0 0 0 0 -9.2912 2.6812 1.1302 N 0 0 0 0 0 0 -8.3046 3.4673 1.5825 C 0 0 0 0 0 0 -8.4907 4.4473 2.2984 O 0 0 0 0 0 0 -6.9169 3.0393 1.2072 C 0 0 0 0 0 0 -6.6437 2.4661 -0.0633 C 0 0 0 0 0 0 -5.3308 2.0839 -0.4219 C 0 0 0 0 0 0 -4.2798 2.2913 0.4987 C 0 0 0 0 0 0 -4.5636 2.8605 1.7407 C 0 0 0 0 0 0 -5.8577 3.2490 2.1191 C 0 0 0 0 0 0 -3.1432 2.9917 2.7233 S 0 0 0 0 0 0 -2.1128 2.2244 1.4412 C 0 0 0 0 0 0 -0.8447 1.9860 1.5308 N 0 0 0 0 0 0 -0.0472 1.1805 0.3078 S 0 0 0 0 0 0 -0.2916 -0.2639 0.4243 O 0 0 0 0 0 0 1.3242 1.6871 0.1700 O 0 0 0 0 0 0 -0.9941 1.7723 -1.1248 C 0 0 0 0 0 0 -2.4508 1.3871 -0.8832 C 0 0 0 0 0 0 -2.9648 1.9948 0.3434 N 0 0 0 0 0 0 -10.8352 1.1364 2.7136 H 0 0 0 0 0 0 -12.3869 1.6429 2.0665 H 0 0 0 0 0 0 -11.2526 0.7757 1.0379 H 0 0 0 0 0 0 -11.3337 2.7636 -0.6886 H 0 0 0 0 0 0 -12.5045 3.5015 0.3686 H 0 0 0 0 0 0 -11.0237 5.5311 0.5935 H 0 0 0 0 0 0 -9.8968 4.8238 -0.5316 H 0 0 0 0 0 0 -10.4709 4.5366 -2.9360 H 0 0 0 0 0 0 -11.7874 5.4400 -4.8371 H 0 0 0 0 0 0 -13.8153 6.8170 -4.4084 H 0 0 0 0 0 0 -14.5256 7.2903 -2.0707 H 0 0 0 0 0 0 -13.2151 6.3910 -0.1644 H 0 0 0 0 0 0 -9.0175 1.8725 0.5965 H 0 0 0 0 0 0 -7.4400 2.3267 -0.7807 H 0 0 0 0 0 0 -5.1570 1.6438 -1.3920 H 0 0 0 0 0 0 -6.0388 3.6943 3.0877 H 0 0 0 0 0 0 -0.8375 2.8462 -1.2129 H 0 0 0 0 0 0 -0.5773 1.2863 -2.0050 H 0 0 0 0 0 0 -3.0346 1.7039 -1.7457 H 0 0 0 0 0 0 -2.5489 0.3029 -0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03454978 > 2_R_12_4_1_3 > -28.4738 > 9.16704e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC03454978-3599 $$$$ ZINC03454999 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.0556 -2.0195 -3.1955 C 0 0 0 0 0 0 0.4864 -1.3125 -1.9581 C 0 0 1 0 0 0 -0.5612 -1.0780 -2.1582 H 0 0 0 0 0 0 0.5293 -2.2281 -0.7379 C 0 0 0 0 0 0 1.7463 -2.4653 -0.0603 C 0 0 0 0 0 0 1.7829 -3.3214 1.0575 C 0 0 0 0 0 0 0.6036 -3.9482 1.5031 C 0 0 0 0 0 0 -0.6116 -3.7190 0.8299 C 0 0 0 0 0 0 -0.6482 -2.8633 -0.2884 C 0 0 0 0 0 0 1.1589 -0.0292 -1.7687 N 0 0 0 0 0 0 0.9611 0.8275 -0.7575 C 0 0 0 0 0 0 0.0490 0.7300 0.0574 O 0 0 0 0 0 0 1.8917 2.0033 -0.7267 C 0 0 0 0 0 0 3.2620 1.8594 -1.0417 C 0 0 0 0 0 0 4.1264 2.9699 -0.9712 C 0 0 0 0 0 0 3.6403 4.2344 -0.5814 C 0 0 0 0 0 0 2.2684 4.3808 -0.2605 C 0 0 0 0 0 0 1.4060 3.2669 -0.3273 C 0 0 0 0 0 0 1.5709 5.9587 0.2577 S 0 0 0 0 0 0 1.8386 6.9344 -0.8078 O 0 0 0 0 0 0 0.1972 5.7447 0.7364 O 0 0 0 0 0 0 2.5395 6.4336 1.6110 N 0 0 1 0 0 0 2.4241 5.9075 2.9837 C 0 0 0 0 0 0 2.2980 4.3722 2.9928 C 0 0 0 0 0 0 3.7076 6.3088 3.7309 C 0 0 0 0 0 0 1.2117 6.5557 3.6762 C 0 0 0 0 0 0 4.7639 5.5467 -0.4977 Cl 0 0 0 0 0 0 2.1038 -2.2868 -3.0587 H 0 0 0 0 0 0 0.5074 -2.9407 -3.3972 H 0 0 0 0 0 0 0.9780 -1.3933 -4.0848 H 0 0 0 0 0 0 2.6552 -1.9890 -0.3957 H 0 0 0 0 0 0 2.7148 -3.4960 1.5752 H 0 0 0 0 0 0 0.6298 -4.6022 2.3627 H 0 0 0 0 0 0 -1.5177 -4.1963 1.1738 H 0 0 0 0 0 0 -1.5873 -2.6905 -0.7936 H 0 0 0 0 0 0 1.8838 0.2086 -2.4240 H 0 0 0 0 0 0 3.6644 0.8953 -1.3190 H 0 0 0 0 0 0 5.1741 2.8525 -1.2080 H 0 0 0 0 0 0 0.3631 3.3851 -0.0659 H 0 0 0 0 0 0 3.4723 6.7245 1.3201 H 0 0 0 0 0 0 3.1312 3.8914 2.4800 H 0 0 0 0 0 0 2.2847 3.9886 4.0138 H 0 0 0 0 0 0 1.3715 4.0372 2.5252 H 0 0 0 0 0 0 3.8373 7.3920 3.7497 H 0 0 0 0 0 0 3.6854 5.9690 4.7673 H 0 0 0 0 0 0 4.5959 5.8776 3.2673 H 0 0 0 0 0 0 0.2704 6.2671 3.2088 H 0 0 0 0 0 0 1.1489 6.2615 4.7243 H 0 0 0 0 0 0 1.2686 7.6444 3.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03454999 > 2_S_10_4_1_3 > -11.915 > 9.40445e-05 > 1 > 2_S_10_4_1_3 > 22_R_19_23_40 > 2_S_10_4_1_3 > 22_R_19_23_40 > ZINC03454999-3600 $$$$ ZINC03455002 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.8770 5.7659 0.4644 C 0 0 0 0 0 0 3.4881 4.9900 -0.8048 C 0 0 2 0 0 0 4.3896 4.5258 -1.2118 H 0 0 0 0 0 0 2.9182 5.9242 -1.8615 C 0 0 0 0 0 0 1.6447 6.5125 -1.6893 C 0 0 0 0 0 0 1.1208 7.3731 -2.6736 C 0 0 0 0 0 0 1.8664 7.6513 -3.8350 C 0 0 0 0 0 0 3.1374 7.0714 -4.0101 C 0 0 0 0 0 0 3.6623 6.2116 -3.0257 C 0 0 0 0 0 0 2.5317 3.9347 -0.4985 N 0 0 0 0 0 0 2.8392 2.7380 0.0138 C 0 0 0 0 0 0 3.9812 2.4005 0.3127 O 0 0 0 0 0 0 1.6935 1.7784 0.1440 C 0 0 0 0 0 0 0.4054 2.2221 0.5212 C 0 0 0 0 0 0 -0.6487 1.2987 0.6673 C 0 0 0 0 0 0 -0.4340 -0.0769 0.4466 C 0 0 0 0 0 0 0.8570 -0.5257 0.0744 C 0 0 0 0 0 0 1.9114 0.3999 -0.0675 C 0 0 0 0 0 0 1.2192 -2.2671 -0.2114 S 0 0 0 0 0 0 0.3207 -2.7398 -1.2734 O 0 0 0 0 0 0 2.6735 -2.4415 -0.3404 O 0 0 0 0 0 0 0.7149 -3.0570 1.2436 N 0 0 1 0 0 0 1.4624 -3.0887 2.5142 C 0 0 0 0 0 0 2.0100 -1.6970 2.8833 C 0 0 0 0 0 0 0.4792 -3.5455 3.6056 C 0 0 0 0 0 0 2.6078 -4.1113 2.4048 C 0 0 0 0 0 0 -1.7704 -1.1534 0.6634 Cl 0 0 0 0 0 0 4.6040 6.5449 0.2328 H 0 0 0 0 0 0 3.0142 6.2458 0.9265 H 0 0 0 0 0 0 4.3316 5.1087 1.2067 H 0 0 0 0 0 0 1.0690 6.3161 -0.7968 H 0 0 0 0 0 0 0.1482 7.8238 -2.5373 H 0 0 0 0 0 0 1.4654 8.3119 -4.5903 H 0 0 0 0 0 0 3.7107 7.2864 -4.9006 H 0 0 0 0 0 0 4.6388 5.7722 -3.1718 H 0 0 0 0 0 0 1.5835 4.0820 -0.8024 H 0 0 0 0 0 0 0.2191 3.2686 0.7176 H 0 0 0 0 0 0 -1.6301 1.6439 0.9590 H 0 0 0 0 0 0 2.8964 0.0456 -0.3400 H 0 0 0 0 0 0 -0.3013 -3.0852 1.3211 H 0 0 0 0 0 0 1.2189 -0.9488 2.9372 H 0 0 0 0 0 0 2.5000 -1.7173 3.8576 H 0 0 0 0 0 0 2.7575 -1.3513 2.1685 H 0 0 0 0 0 0 0.0657 -4.5307 3.3845 H 0 0 0 0 0 0 0.9696 -3.6128 4.5778 H 0 0 0 0 0 0 -0.3567 -2.8526 3.7114 H 0 0 0 0 0 0 3.3564 -3.8110 1.6718 H 0 0 0 0 0 0 3.1258 -4.2309 3.3568 H 0 0 0 0 0 0 2.2389 -5.0934 2.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03455002 > 2_R_10_4_1_3 > -10.0957 > 7.41661e-05 > 1 > 2_R_10_4_1_3 > 22_R_19_23_40 > 2_R_10_4_1_3 > 22_R_19_23_40 > ZINC03455002-3601 $$$$ ZINC03455124 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9563 -3.3565 1.7111 C 0 0 0 0 0 0 -7.1789 -2.8787 0.9297 C 0 0 0 0 0 0 -7.0094 -2.1036 -0.2490 C 0 0 0 0 0 0 -8.1484 -1.6578 -0.9616 C 0 0 0 0 0 0 -9.4410 -1.9888 -0.5193 C 0 0 0 0 0 0 -9.6088 -2.7572 0.6450 C 0 0 0 0 0 0 -8.4885 -3.1989 1.3725 C 0 0 0 0 0 0 -8.7653 -4.1228 2.8075 Cl 0 0 0 0 0 0 -5.6845 -1.7662 -0.6426 N 0 0 0 0 0 0 -5.2016 -1.4088 -1.8469 C 0 0 0 0 0 0 -5.8811 -1.2503 -2.8574 O 0 0 0 0 0 0 -3.6935 -1.1870 -1.9159 C 0 0 0 0 0 0 -2.7652 -2.4731 -1.0245 S 0 0 0 0 0 0 -1.1727 -1.6357 -0.6861 C 0 0 0 0 0 0 -0.8397 -0.5112 -1.2455 N 0 0 0 0 0 0 0.3821 0.0866 -0.9256 C 0 0 0 0 0 0 0.7415 1.2979 -1.5512 C 0 0 0 0 0 0 1.9665 1.9206 -1.2422 C 0 0 0 0 0 0 2.8392 1.3352 -0.3049 C 0 0 0 0 0 0 2.4854 0.1253 0.3233 C 0 0 0 0 0 0 1.2575 -0.4989 0.0125 C 0 0 0 0 0 0 0.8468 -1.7872 0.6612 C 0 0 0 0 0 0 1.5793 -2.3105 1.5056 O 0 0 0 0 0 0 -0.3447 -2.3129 0.2628 N 0 0 0 0 0 0 -0.7839 -3.5942 0.8713 C 0 0 0 0 0 0 -1.7282 -3.3776 2.0741 C 0 0 0 0 0 0 -2.2527 -4.6935 2.6600 C 0 0 0 0 0 0 -3.2504 -4.3956 3.6127 O 0 0 0 0 0 0 -5.5288 -2.5348 2.2860 H 0 0 0 0 0 0 -6.1834 -4.1610 2.4084 H 0 0 0 0 0 0 -5.1888 -3.7463 1.0426 H 0 0 0 0 0 0 -8.0562 -1.0496 -1.8493 H 0 0 0 0 0 0 -10.3039 -1.6460 -1.0714 H 0 0 0 0 0 0 -10.6025 -3.0061 0.9878 H 0 0 0 0 0 0 -4.9814 -1.9111 0.0645 H 0 0 0 0 0 0 -3.4873 -0.2077 -1.4835 H 0 0 0 0 0 0 -3.3632 -1.1563 -2.9547 H 0 0 0 0 0 0 0.0776 1.7542 -2.2715 H 0 0 0 0 0 0 2.2363 2.8486 -1.7252 H 0 0 0 0 0 0 3.7790 1.8129 -0.0673 H 0 0 0 0 0 0 3.1556 -0.3237 1.0432 H 0 0 0 0 0 0 -1.2312 -4.2573 0.1315 H 0 0 0 0 0 0 0.0736 -4.1773 1.2127 H 0 0 0 0 0 0 -1.2077 -2.8186 2.8538 H 0 0 0 0 0 0 -2.5776 -2.7606 1.7827 H 0 0 0 0 0 0 -2.6836 -5.3239 1.8806 H 0 0 0 0 0 0 -1.4431 -5.2548 3.1294 H 0 0 0 0 0 0 -3.4788 -5.1869 4.0805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03455124 > 6.84939 > 0.000129826 > 1 > ZINC03455124-3602 $$$$ ZINC03455145 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.8898 -3.3055 1.8036 C 0 0 0 0 0 0 -7.1117 -2.8959 0.9946 C 0 0 0 0 0 0 -8.3941 -3.2452 1.4682 C 0 0 0 0 0 0 -9.5440 -2.8813 0.7439 C 0 0 0 0 0 0 -9.4188 -2.1615 -0.4572 C 0 0 0 0 0 0 -8.1438 -1.8083 -0.9372 C 0 0 0 0 0 0 -6.9785 -2.1785 -0.2213 C 0 0 0 0 0 0 -5.6641 -1.8371 -0.6430 N 0 0 0 0 0 0 -5.2076 -1.4580 -1.8507 C 0 0 0 0 0 0 -5.9072 -1.2917 -2.8457 O 0 0 0 0 0 0 -3.7033 -1.2192 -1.9442 C 0 0 0 0 0 0 -2.7442 -2.4996 -1.0765 S 0 0 0 0 0 0 -1.1750 -1.6293 -0.7124 C 0 0 0 0 0 0 -0.8699 -0.4825 -1.2417 N 0 0 0 0 0 0 0.3329 0.1409 -0.8993 C 0 0 0 0 0 0 0.6622 1.3766 -1.4928 C 0 0 0 0 0 0 1.8672 2.0255 -1.1601 C 0 0 0 0 0 0 2.7498 1.4421 -0.2309 C 0 0 0 0 0 0 2.4261 0.2079 0.3653 C 0 0 0 0 0 0 1.2182 -0.4426 0.0307 C 0 0 0 0 0 0 0.8399 -1.7576 0.6443 C 0 0 0 0 0 0 1.5807 -2.2806 1.4817 O 0 0 0 0 0 0 -0.3323 -2.3079 0.2225 N 0 0 0 0 0 0 -0.7327 -3.6211 0.7879 C 0 0 0 0 0 0 -1.6832 -3.4745 1.9964 C 0 0 0 0 0 0 -2.1503 -4.8266 2.5474 C 0 0 0 0 0 0 -3.1530 -4.6004 3.5149 O 0 0 0 0 0 0 -10.8312 -1.7067 -1.3369 Cl 0 0 0 0 0 0 -5.3462 -2.4281 2.1551 H 0 0 0 0 0 0 -6.1679 -3.8913 2.6802 H 0 0 0 0 0 0 -5.2142 -3.9160 1.2035 H 0 0 0 0 0 0 -8.5054 -3.7946 2.3918 H 0 0 0 0 0 0 -10.5244 -3.1498 1.1095 H 0 0 0 0 0 0 -8.0894 -1.2448 -1.8561 H 0 0 0 0 0 0 -4.9467 -1.9824 0.0491 H 0 0 0 0 0 0 -3.5036 -0.2395 -1.5096 H 0 0 0 0 0 0 -3.3911 -1.1777 -2.9882 H 0 0 0 0 0 0 -0.0096 1.8316 -2.2066 H 0 0 0 0 0 0 2.1139 2.9722 -1.6186 H 0 0 0 0 0 0 3.6743 1.9400 0.0249 H 0 0 0 0 0 0 3.1040 -0.2398 1.0788 H 0 0 0 0 0 0 -1.1591 -4.2733 0.0264 H 0 0 0 0 0 0 0.1429 -4.1879 1.1103 H 0 0 0 0 0 0 -1.1846 -2.9155 2.7902 H 0 0 0 0 0 0 -2.5578 -2.8860 1.7214 H 0 0 0 0 0 0 -2.5589 -5.4522 1.7523 H 0 0 0 0 0 0 -1.3146 -5.3667 2.9957 H 0 0 0 0 0 0 -3.3267 -5.4109 3.9731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03455145 > 4.43073 > 6.57432e-05 > 1 > ZINC03455145-3603 $$$$ ZINC03455179 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6450 13.8299 -0.5186 C 0 0 0 0 0 0 -0.1212 12.3936 -0.3755 C 0 0 1 0 0 0 0.9687 12.4277 -0.4231 H 0 0 0 0 0 0 -0.4984 11.7825 0.9901 C 0 0 0 0 0 0 0.0691 10.3618 1.1898 C 0 0 0 0 0 0 -0.0777 9.4877 -0.0343 C 0 0 0 0 0 0 -0.3662 10.0455 -1.2527 C 0 0 0 0 0 0 -0.3822 8.8648 -2.5229 S 0 0 0 0 0 0 0.0116 7.5709 -1.4084 C 0 0 0 0 0 0 0.1168 8.0616 -0.1182 C 0 0 0 0 0 0 0.4489 7.1704 1.0397 C 0 0 0 0 0 0 1.2874 6.2757 0.9859 O 0 0 0 0 0 0 -0.2993 7.3348 2.1226 N 0 0 0 0 0 0 0.2011 6.2753 -1.7805 N 0 0 0 0 0 0 -0.0340 5.6572 -2.9506 C 0 0 0 0 0 0 -0.5258 6.1894 -3.9427 O 0 0 0 0 0 0 0.3602 4.1829 -3.0075 C 0 0 0 0 0 0 0.2128 3.3287 -1.4019 S 0 0 0 0 0 0 1.3861 2.0440 -1.6727 C 0 0 0 0 0 0 1.6782 1.5091 -2.8667 N 0 0 0 0 0 0 2.6340 0.5228 -2.6326 N 0 0 0 0 0 0 2.8388 0.5413 -1.3142 C 0 0 0 0 0 0 2.0961 1.4615 -0.6925 N 0 0 0 0 0 0 2.0880 1.7352 0.6925 C 0 0 0 0 0 0 2.3614 3.0364 1.1684 C 0 0 0 0 0 0 2.3598 3.2991 2.5514 C 0 0 0 0 0 0 2.0939 2.2619 3.4661 C 0 0 0 0 0 0 1.8278 0.9609 2.9962 C 0 0 0 0 0 0 1.8257 0.6965 1.6124 C 0 0 0 0 0 0 -0.6089 11.4928 -1.5273 C 0 0 0 0 0 0 -0.2533 14.4730 0.2700 H 0 0 0 0 0 0 -0.3445 14.2629 -1.4734 H 0 0 0 0 0 0 -1.7337 13.8648 -0.4666 H 0 0 0 0 0 0 -1.5865 11.7365 1.0565 H 0 0 0 0 0 0 -0.1706 12.4270 1.8066 H 0 0 0 0 0 0 -0.4159 9.9247 2.0600 H 0 0 0 0 0 0 1.1275 10.4392 1.4421 H 0 0 0 0 0 0 -1.0449 8.0108 2.1066 H 0 0 0 0 0 0 -0.1507 6.7184 2.9043 H 0 0 0 0 0 0 0.5640 5.6675 -1.0563 H 0 0 0 0 0 0 1.3930 4.1422 -3.3546 H 0 0 0 0 0 0 -0.2462 3.6630 -3.7498 H 0 0 0 0 0 0 3.5361 -0.1125 -0.8106 H 0 0 0 0 0 0 2.5669 3.8443 0.4798 H 0 0 0 0 0 0 2.5614 4.3007 2.9038 H 0 0 0 0 0 0 2.0936 2.4645 4.5277 H 0 0 0 0 0 0 1.6225 0.1653 3.6980 H 0 0 0 0 0 0 1.6136 -0.3038 1.2628 H 0 0 0 0 0 0 -0.1229 11.7826 -2.4599 H 0 0 0 0 0 0 -1.6786 11.6379 -1.6832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03455179 > 2_S_30_4_1_3 > -2.25371 > 7.83841e-05 > 1 > 2_S_30_4_1_3 > 2_S_30_4_1_3 > ZINC03455179-3604 $$$$ ZINC03455183 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.2735 11.2027 -9.6865 C 0 0 0 0 0 0 1.9815 10.2221 -8.7406 C 0 0 2 0 0 0 3.0569 10.3254 -8.8949 H 0 0 0 0 0 0 1.6184 8.7568 -9.0637 C 0 0 0 0 0 0 2.3733 7.7513 -8.1717 C 0 0 0 0 0 0 2.3569 8.1423 -6.7147 C 0 0 0 0 0 0 2.0409 9.4228 -6.3438 C 0 0 0 0 0 0 2.0572 9.6218 -4.6209 S 0 0 0 0 0 0 2.4880 7.9410 -4.3684 C 0 0 0 0 0 0 2.6395 7.2955 -5.5838 C 0 0 0 0 0 0 3.0244 5.8496 -5.6755 C 0 0 0 0 0 0 2.6266 4.9913 -4.8932 O 0 0 0 0 0 0 3.9155 5.5528 -6.6128 N 0 0 0 0 0 0 2.6405 7.3675 -3.1434 N 0 0 0 0 0 0 2.6679 7.9160 -1.9167 C 0 0 0 0 0 0 2.5824 9.1185 -1.6798 O 0 0 0 0 0 0 2.8099 6.9318 -0.7577 C 0 0 0 0 0 0 3.7757 5.4431 -1.1820 S 0 0 0 0 0 0 3.1071 4.3391 0.0158 C 0 0 0 0 0 0 2.6318 4.7026 1.2154 N 0 0 0 0 0 0 2.2210 3.5309 1.8473 N 0 0 0 0 0 0 2.4849 2.5543 0.9772 C 0 0 0 0 0 0 3.0242 3.0096 -0.1571 N 0 0 0 0 0 0 3.4076 2.2335 -1.2725 C 0 0 0 0 0 0 2.8791 2.5076 -2.5532 C 0 0 0 0 0 0 3.2596 1.7234 -3.6585 C 0 0 0 0 0 0 4.1627 0.6562 -3.4888 C 0 0 0 0 0 0 4.6868 0.3747 -2.2120 C 0 0 0 0 0 0 4.3098 1.1604 -1.1050 C 0 0 0 0 0 0 1.6936 10.5502 -7.2603 C 0 0 0 0 0 0 1.5630 12.2321 -9.4723 H 0 0 0 0 0 0 1.5279 11.0008 -10.7274 H 0 0 0 0 0 0 0.1891 11.1364 -9.5907 H 0 0 0 0 0 0 0.5460 8.6230 -8.9130 H 0 0 0 0 0 0 1.8094 8.5331 -10.1139 H 0 0 0 0 0 0 3.4048 7.6894 -8.5185 H 0 0 0 0 0 0 1.9398 6.7602 -8.3115 H 0 0 0 0 0 0 4.2932 6.2907 -7.1833 H 0 0 0 0 0 0 4.2458 4.6041 -6.6749 H 0 0 0 0 0 0 2.7711 6.3630 -3.1522 H 0 0 0 0 0 0 1.8017 6.6449 -0.4573 H 0 0 0 0 0 0 3.2688 7.4275 0.0984 H 0 0 0 0 0 0 2.2756 1.5121 1.1704 H 0 0 0 0 0 0 2.1853 3.3236 -2.7009 H 0 0 0 0 0 0 2.8560 1.9479 -4.6356 H 0 0 0 0 0 0 4.4538 0.0544 -4.3380 H 0 0 0 0 0 0 5.3809 -0.4431 -2.0820 H 0 0 0 0 0 0 4.7234 0.9396 -0.1313 H 0 0 0 0 0 0 0.6336 10.7744 -7.1341 H 0 0 0 0 0 0 2.2313 11.4519 -6.9644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03455183 > 2_R_30_4_1_3 > -2.82356 > 0.000131978 > 1 > 2_R_30_4_1_3 > 2_R_30_4_1_3 > ZINC03455183-3605 $$$$ ZINC03455412 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.8635 8.7557 2.2901 C 0 0 0 0 0 0 -2.4354 7.3634 2.0070 C 0 0 0 0 0 0 -1.4424 6.5658 1.3833 O 0 0 0 0 0 0 -1.7346 5.3045 1.0476 C 0 0 0 0 0 0 -2.8243 4.7698 1.2437 O 0 0 0 0 0 0 -0.6059 4.7550 0.4637 N 0 0 0 0 0 0 -0.4083 3.4453 -0.0530 C 0 0 0 0 0 0 0.8827 3.1298 -0.5233 C 0 0 0 0 0 0 1.1568 1.8551 -1.0519 C 0 0 0 0 0 0 0.1430 0.8813 -1.1179 C 0 0 0 0 0 0 -1.1610 1.1793 -0.6532 C 0 0 0 0 0 0 -1.4233 2.4602 -0.1260 C 0 0 0 0 0 0 -2.2144 0.2923 -0.6792 O 0 0 0 0 0 0 -1.9857 -1.0168 -1.2005 C 0 0 0 0 0 0 -3.2798 -1.8310 -1.1262 C 0 0 0 0 0 0 -3.2776 -3.0010 -1.5017 O 0 0 0 0 0 0 -4.3490 -1.1828 -0.6331 N 0 0 0 0 0 0 -5.6832 -1.6280 -0.4206 C 0 0 0 0 0 0 -6.5332 -0.7727 0.3140 C 0 0 0 0 0 0 -7.8719 -1.1329 0.5627 C 0 0 0 0 0 0 -8.3751 -2.3527 0.0734 C 0 0 0 0 0 0 -7.5400 -3.2099 -0.6663 C 0 0 0 0 0 0 -6.2009 -2.8512 -0.9153 C 0 0 0 0 0 0 -8.2268 -4.8538 -1.3339 Br 0 0 0 0 0 0 -1.5515 9.2462 1.3678 H 0 0 0 0 0 0 -2.6087 9.3897 2.7705 H 0 0 0 0 0 0 -0.9983 8.6972 2.9507 H 0 0 0 0 0 0 -3.3095 7.4399 1.3584 H 0 0 0 0 0 0 -2.7576 6.8923 2.9370 H 0 0 0 0 0 0 0.1738 5.3908 0.4245 H 0 0 0 0 0 0 1.6759 3.8622 -0.4818 H 0 0 0 0 0 0 2.1497 1.6229 -1.4085 H 0 0 0 0 0 0 0.3933 -0.0844 -1.5301 H 0 0 0 0 0 0 -2.4259 2.6604 0.2168 H 0 0 0 0 0 0 -1.6656 -0.9675 -2.2423 H 0 0 0 0 0 0 -1.2171 -1.5334 -0.6237 H 0 0 0 0 0 0 -4.1316 -0.2371 -0.3494 H 0 0 0 0 0 0 -6.1647 0.1683 0.6978 H 0 0 0 0 0 0 -8.5132 -0.4731 1.1288 H 0 0 0 0 0 0 -9.4012 -2.6336 0.2609 H 0 0 0 0 0 0 -5.5977 -3.5335 -1.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC03455412 > -0.290009 > 8.59817e-05 > 1 > ZINC03455412-3606 $$$$ ZINC03456200 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.9431 3.2761 0.8152 C 0 0 0 0 0 0 4.2762 1.9624 1.1863 C 0 0 0 0 0 0 3.4166 0.9006 0.8521 C 0 0 0 0 0 0 2.2084 1.1389 0.1578 C 0 0 0 0 0 0 1.8689 2.4668 -0.2221 C 0 0 0 0 0 0 2.7505 3.5239 0.1103 C 0 0 0 0 0 0 0.6063 2.7728 -0.9835 C 0 0 0 0 0 0 0.1495 2.0067 -1.8330 O 0 0 0 0 0 0 -0.0280 3.8883 -0.6110 N 0 0 0 0 0 0 -1.3205 4.3065 -1.1246 C 0 0 0 0 0 0 -1.7566 5.6015 -0.4324 C 0 0 1 0 0 0 -1.1051 6.4248 -0.7301 H 0 0 0 0 0 0 -3.2151 5.9840 -0.6937 C 0 0 0 0 0 0 -3.6122 6.6413 0.6096 C 0 0 0 0 0 0 -2.8624 5.7844 1.6214 C 0 0 0 0 0 0 -1.6341 5.4537 0.9822 O 0 0 0 0 0 0 1.3990 0.0763 -0.1739 O 0 0 0 0 0 0 0.8994 -0.7028 0.9161 C 0 0 0 0 0 0 -0.5217 -0.2537 1.2697 C 0 0 0 0 0 0 -0.9674 -0.4715 2.3952 O 0 0 0 0 0 0 -1.2141 0.3314 0.2789 N 0 0 0 0 0 0 -2.4992 0.9286 0.3087 C 0 0 0 0 0 0 -3.1751 1.0775 -0.9210 C 0 0 0 0 0 0 -4.4159 1.7416 -0.9756 C 0 0 0 0 0 0 -4.9862 2.2650 0.1993 C 0 0 0 0 0 0 -4.3254 2.1094 1.4311 C 0 0 0 0 0 0 -3.0840 1.4474 1.4885 C 0 0 0 0 0 0 -6.6339 3.2102 0.1174 Br 0 0 0 0 0 0 4.6073 4.0923 1.0618 H 0 0 0 0 0 0 5.1962 1.7660 1.7177 H 0 0 0 0 0 0 3.6960 -0.1072 1.1224 H 0 0 0 0 0 0 2.5229 4.5379 -0.1853 H 0 0 0 0 0 0 0.3303 4.4082 0.1766 H 0 0 0 0 0 0 -1.2754 4.4394 -2.2066 H 0 0 0 0 0 0 -2.0450 3.5200 -0.9248 H 0 0 0 0 0 0 -3.3350 6.6371 -1.5585 H 0 0 0 0 0 0 -3.8278 5.0952 -0.8534 H 0 0 0 0 0 0 -3.2479 7.6689 0.6435 H 0 0 0 0 0 0 -4.6899 6.6509 0.7762 H 0 0 0 0 0 0 -2.6972 6.2970 2.5694 H 0 0 0 0 0 0 -3.4129 4.8651 1.8241 H 0 0 0 0 0 0 0.8651 -1.7483 0.6101 H 0 0 0 0 0 0 1.5242 -0.6550 1.8088 H 0 0 0 0 0 0 -0.7066 0.3998 -0.5978 H 0 0 0 0 0 0 -2.7344 0.7023 -1.8340 H 0 0 0 0 0 0 -4.9243 1.8632 -1.9205 H 0 0 0 0 0 0 -4.7631 2.5130 2.3319 H 0 0 0 0 0 0 -2.5841 1.3688 2.4428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03456200 > 11_R_16_10_13_12 > 8.53068 > 9.83097e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC03456200-3607 $$$$ ZINC03456202 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.5987 2.3210 1.1695 C 0 0 0 0 0 0 -9.8680 1.7180 1.1700 C 0 0 0 0 0 0 -10.3180 1.0318 0.0278 C 0 0 0 0 0 0 -9.5015 0.9263 -1.1214 C 0 0 0 0 0 0 -8.2172 1.5376 -1.1269 C 0 0 0 0 0 0 -7.7831 2.2359 0.0258 C 0 0 0 0 0 0 -7.3177 1.4758 -2.3329 C 0 0 0 0 0 0 -7.7576 1.5072 -3.4829 O 0 0 0 0 0 0 -6.0203 1.2967 -2.0679 N 0 0 0 0 0 0 -4.9987 1.0869 -3.0786 C 0 0 0 0 0 0 -3.6416 0.8672 -2.4031 C 0 0 2 0 0 0 -3.3099 1.7865 -1.9176 H 0 0 0 0 0 0 -2.5497 0.3680 -3.3519 C 0 0 0 0 0 0 -1.7233 -0.5215 -2.4495 C 0 0 0 0 0 0 -2.8014 -1.1555 -1.5801 C 0 0 0 0 0 0 -3.7673 -0.1277 -1.3870 O 0 0 0 0 0 0 -9.9790 0.2669 -2.2311 O 0 0 0 0 0 0 -10.3186 -1.1105 -2.0511 C 0 0 0 0 0 0 -9.1626 -1.9984 -2.5217 C 0 0 0 0 0 0 -9.0561 -3.1430 -2.0844 O 0 0 0 0 0 0 -8.3434 -1.4561 -3.4373 N 0 0 0 0 0 0 -7.1502 -1.9756 -3.9987 C 0 0 0 0 0 0 -6.7186 -1.4302 -5.2266 C 0 0 0 0 0 0 -5.4964 -1.8372 -5.7960 C 0 0 0 0 0 0 -4.6960 -2.7892 -5.1382 C 0 0 0 0 0 0 -5.1251 -3.3475 -3.9206 C 0 0 0 0 0 0 -6.3456 -2.9412 -3.3480 C 0 0 0 0 0 0 -3.0201 -3.2974 -5.8786 Br 0 0 0 0 0 0 -8.2551 2.8579 2.0424 H 0 0 0 0 0 0 -10.5022 1.7905 2.0417 H 0 0 0 0 0 0 -11.3051 0.5932 0.0328 H 0 0 0 0 0 0 -6.8196 2.7248 0.0374 H 0 0 0 0 0 0 -5.7379 1.1531 -1.1094 H 0 0 0 0 0 0 -4.9601 1.9358 -3.7629 H 0 0 0 0 0 0 -5.2646 0.2100 -3.6649 H 0 0 0 0 0 0 -1.9742 1.1777 -3.8013 H 0 0 0 0 0 0 -2.9781 -0.2303 -4.1578 H 0 0 0 0 0 0 -1.1303 -1.2564 -2.9951 H 0 0 0 0 0 0 -1.0505 0.0794 -1.8363 H 0 0 0 0 0 0 -3.2724 -1.9880 -2.1039 H 0 0 0 0 0 0 -2.4144 -1.5273 -0.6309 H 0 0 0 0 0 0 -10.5723 -1.3662 -1.0216 H 0 0 0 0 0 0 -11.1958 -1.3352 -2.6577 H 0 0 0 0 0 0 -8.5976 -0.5131 -3.7149 H 0 0 0 0 0 0 -7.3127 -0.6792 -5.7280 H 0 0 0 0 0 0 -5.1646 -1.4090 -6.7301 H 0 0 0 0 0 0 -4.5092 -4.0767 -3.4158 H 0 0 0 0 0 0 -6.6362 -3.3637 -2.3973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03456202 > 11_S_16_10_13_12 > 8.53068 > 8.19556e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC03456202-3608 $$$$ ZINC03456652 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9467 -3.3405 1.6768 C 0 0 0 0 0 0 -0.0727 -2.5139 0.8687 C 0 0 1 0 0 0 0.0906 -1.0128 1.1243 C 0 0 0 0 0 0 -0.0861 -0.4637 2.2132 O 0 0 0 0 0 0 0.4417 -0.4182 -0.0163 N 0 0 0 0 0 0 0.4968 -1.2944 -1.0239 C 0 0 0 0 0 0 0.7058 -1.0372 -2.2056 O 0 0 0 0 0 0 0.2846 -2.5187 -0.5387 N 0 0 0 0 0 0 0.5840 1.0291 -0.1788 C 0 0 0 0 0 0 2.0399 1.4638 0.0175 C 0 0 0 0 0 0 2.9033 0.6259 0.2789 O 0 0 0 0 0 0 2.2664 2.7794 -0.1163 N 0 0 0 0 0 0 3.4674 3.5294 -0.0057 C 0 0 0 0 0 0 4.7375 2.9735 0.2749 C 0 0 0 0 0 0 5.8717 3.8005 0.3645 C 0 0 0 0 0 0 5.7559 5.1975 0.1748 C 0 0 0 0 0 0 4.4882 5.7433 -0.1047 C 0 0 0 0 0 0 3.3372 4.9222 -0.1978 C 0 0 0 0 0 0 2.0690 5.4003 -0.4696 O 0 0 0 0 0 0 1.9075 6.7982 -0.6644 C 0 0 0 0 0 0 6.8119 6.0799 0.2445 O 0 0 0 0 0 0 8.1029 5.5588 0.5258 C 0 0 0 0 0 0 -1.5229 -2.9609 1.1307 C 0 0 0 0 0 0 -2.0373 -2.9482 2.4496 C 0 0 0 0 0 0 -3.3572 -3.3613 2.7152 C 0 0 0 0 0 0 -4.1834 -3.7981 1.6647 C 0 0 0 0 0 0 -3.6870 -3.8204 0.3490 C 0 0 0 0 0 0 -2.3670 -3.4066 0.0821 C 0 0 0 0 0 0 -5.7998 -4.3046 1.9877 Cl 0 0 0 0 0 0 0.7776 -3.2488 2.7500 H 0 0 0 0 0 0 0.8868 -4.3987 1.4227 H 0 0 0 0 0 0 1.9693 -3.0097 1.4875 H 0 0 0 0 0 0 0.2912 -3.3455 -1.1118 H 0 0 0 0 0 0 0.2505 1.3345 -1.1720 H 0 0 0 0 0 0 -0.0466 1.5573 0.5383 H 0 0 0 0 0 0 1.4639 3.3535 -0.3277 H 0 0 0 0 0 0 4.8744 1.9144 0.4262 H 0 0 0 0 0 0 6.8201 3.3333 0.5804 H 0 0 0 0 0 0 4.4301 6.8111 -0.2448 H 0 0 0 0 0 0 0.8586 7.0151 -0.8662 H 0 0 0 0 0 0 2.1943 7.3609 0.2251 H 0 0 0 0 0 0 2.4866 7.1516 -1.5187 H 0 0 0 0 0 0 8.8237 6.3760 0.5476 H 0 0 0 0 0 0 8.1315 5.0684 1.4998 H 0 0 0 0 0 0 8.4254 4.8557 -0.2433 H 0 0 0 0 0 0 -1.4224 -2.6079 3.2711 H 0 0 0 0 0 0 -3.7380 -3.3410 3.7258 H 0 0 0 0 0 0 -4.3231 -4.1564 -0.4568 H 0 0 0 0 0 0 -2.0244 -3.4386 -0.9412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456652 > 2_R_8_3_23_1 > -36.376 > 7.13743e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03456652-3609 $$$$ ZINC03456654 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.2135 2.2066 1.2213 C 0 0 0 0 0 0 -7.9486 1.6138 0.5689 C 0 0 2 0 0 0 -6.6724 2.2770 1.0919 C 0 0 0 0 0 0 -6.3688 2.3664 2.2829 O 0 0 0 0 0 0 -5.9945 2.7781 0.0589 N 0 0 0 0 0 0 -6.6995 2.6805 -1.0729 C 0 0 0 0 0 0 -6.3861 3.1311 -2.1706 O 0 0 0 0 0 0 -7.8481 2.0542 -0.8108 N 0 0 0 0 0 0 -4.7480 3.5353 0.1832 C 0 0 0 0 0 0 -3.5320 2.6238 -0.0076 C 0 0 0 0 0 0 -3.6906 1.4385 -0.2988 O 0 0 0 0 0 0 -2.3403 3.2165 0.1621 N 0 0 0 0 0 0 -1.0234 2.6930 0.0679 C 0 0 0 0 0 0 -0.7158 1.3397 -0.2061 C 0 0 0 0 0 0 0.6232 0.9151 -0.2776 C 0 0 0 0 0 0 1.6779 1.8358 -0.0756 C 0 0 0 0 0 0 1.3637 3.1808 0.1985 C 0 0 0 0 0 0 0.0194 3.6225 0.2737 C 0 0 0 0 0 0 -0.3495 4.9277 0.5403 O 0 0 0 0 0 0 0.6790 5.8848 0.7508 C 0 0 0 0 0 0 3.0150 1.5070 -0.1274 O 0 0 0 0 0 0 3.3627 0.1574 -0.4013 C 0 0 0 0 0 0 -7.8694 0.0858 0.7345 C 0 0 0 0 0 0 -7.8916 -0.4841 2.0301 C 0 0 0 0 0 0 -7.8267 -1.8798 2.2067 C 0 0 0 0 0 0 -7.7405 -2.7282 1.0886 C 0 0 0 0 0 0 -7.7181 -2.1780 -0.2054 C 0 0 0 0 0 0 -7.7830 -0.7819 -0.3834 C 0 0 0 0 0 0 -7.6628 -4.4376 1.3034 Cl 0 0 0 0 0 0 -9.2565 3.2901 1.1028 H 0 0 0 0 0 0 -10.1172 1.7869 0.7796 H 0 0 0 0 0 0 -9.2459 2.0025 2.2920 H 0 0 0 0 0 0 -8.5433 1.8633 -1.5126 H 0 0 0 0 0 0 -4.6872 4.0142 1.1619 H 0 0 0 0 0 0 -4.7113 4.3355 -0.5579 H 0 0 0 0 0 0 -2.3561 4.1995 0.3892 H 0 0 0 0 0 0 -1.4862 0.6017 -0.3649 H 0 0 0 0 0 0 0.8107 -0.1262 -0.4893 H 0 0 0 0 0 0 2.1880 3.8598 0.3489 H 0 0 0 0 0 0 1.2944 5.6261 1.6137 H 0 0 0 0 0 0 1.3148 5.9875 -0.1297 H 0 0 0 0 0 0 0.2304 6.8585 0.9474 H 0 0 0 0 0 0 2.9972 -0.1580 -1.3795 H 0 0 0 0 0 0 4.4482 0.0599 -0.4086 H 0 0 0 0 0 0 2.9767 -0.5171 0.3643 H 0 0 0 0 0 0 -7.9451 0.1500 2.9038 H 0 0 0 0 0 0 -7.8384 -2.3012 3.2011 H 0 0 0 0 0 0 -7.6472 -2.8304 -1.0633 H 0 0 0 0 0 0 -7.7564 -0.3982 -1.3921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456654 > 2_S_8_3_23_1 > -36.2357 > 7.40672e-05 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03456654-3610 $$$$ ZINC03456703 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1454 -0.2825 -2.3998 C 0 0 0 0 0 0 0.7649 -1.0984 -1.1639 C 0 0 0 0 0 0 -0.1288 -0.5508 -0.2035 C 0 0 0 0 0 0 -0.5128 -1.3232 0.9177 C 0 0 0 0 0 0 -0.0350 -2.6328 1.0809 C 0 0 0 0 0 0 0.8545 -3.1732 0.1384 C 0 0 0 0 0 0 1.2763 -2.4168 -0.9766 C 0 0 0 0 0 0 2.2466 -3.0316 -1.9038 N 0 3 0 0 0 0 2.0844 -4.2119 -2.1951 O 0 0 0 0 0 0 3.1836 -2.3496 -2.3068 O 0 5 0 0 0 0 -0.5717 0.7931 -0.3582 N 0 0 0 0 0 0 -1.7398 1.3372 0.0211 C 0 0 0 0 0 0 -2.6448 0.7141 0.5754 O 0 0 0 0 0 0 -1.9133 2.8252 -0.2963 C 0 0 0 0 0 0 -3.3140 3.2244 -0.1551 N 0 0 0 0 0 0 -3.8190 3.8386 0.9156 C 0 0 0 0 0 0 -3.2051 4.1678 1.9320 O 0 0 0 0 0 0 -5.2956 4.1465 0.6552 C 0 0 2 0 0 0 -5.3332 3.7641 -0.7452 N 0 0 0 0 0 0 -4.1960 3.2029 -1.1592 C 0 0 0 0 0 0 -3.9940 2.7851 -2.2956 O 0 0 0 0 0 0 -5.6036 5.6501 0.8004 C 0 0 0 0 0 0 -6.1947 3.2793 1.5541 C 0 0 0 0 0 0 -6.2061 3.4924 2.9535 C 0 0 0 0 0 0 -7.0255 2.7163 3.7959 C 0 0 0 0 0 0 -7.8487 1.7152 3.2507 C 0 0 0 0 0 0 -7.8499 1.4915 1.8622 C 0 0 0 0 0 0 -7.0308 2.2673 1.0184 C 0 0 0 0 0 0 -8.8540 0.7654 4.2808 Cl 0 0 0 0 0 0 2.0747 0.2601 -2.2240 H 0 0 0 0 0 0 1.2845 -0.9232 -3.2707 H 0 0 0 0 0 0 0.3742 0.4320 -2.6854 H 0 0 0 0 0 0 -1.1764 -0.9223 1.6709 H 0 0 0 0 0 0 -0.3432 -3.2167 1.9364 H 0 0 0 0 0 0 1.2313 -4.1770 0.2754 H 0 0 0 0 0 0 0.0384 1.3943 -0.8870 H 0 0 0 0 0 0 -1.2761 3.4033 0.3748 H 0 0 0 0 0 0 -1.5641 3.0282 -1.3101 H 0 0 0 0 0 0 -6.1468 3.8581 -1.3298 H 0 0 0 0 0 0 -4.9569 6.2562 0.1646 H 0 0 0 0 0 0 -6.6366 5.8679 0.5291 H 0 0 0 0 0 0 -5.4541 5.9930 1.8247 H 0 0 0 0 0 0 -5.5725 4.2486 3.3952 H 0 0 0 0 0 0 -7.0200 2.8852 4.8627 H 0 0 0 0 0 0 -8.4797 0.7193 1.4452 H 0 0 0 0 0 0 -7.0559 2.0609 -0.0409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03456703 > 18_S_19_16_23_22 > -18.7109 > 0.000168018 > 1 > 18_S_19_16_23_22 > 18_S_19_16_23_22 > ZINC03456703-3611 $$$$ ZINC03456819 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2216 7.9922 0.7701 C 0 0 0 0 0 0 -5.0106 8.8023 0.2678 C 0 0 1 0 0 0 -3.6874 8.1615 0.6965 C 0 0 0 0 0 0 -3.3149 8.0332 1.8641 O 0 0 0 0 0 0 -3.0190 7.7844 -0.3937 N 0 0 0 0 0 0 -3.6770 8.1204 -1.5074 C 0 0 0 0 0 0 -3.2773 7.9884 -2.6602 O 0 0 0 0 0 0 -4.8592 8.6360 -1.1668 N 0 0 0 0 0 0 -1.6670 7.2250 -0.3746 C 0 0 0 0 0 0 -1.7090 5.6938 -0.3386 C 0 0 0 0 0 0 -2.7877 5.1047 -0.4059 O 0 0 0 0 0 0 -0.5175 5.0861 -0.2126 N 0 0 0 0 0 0 -0.2232 3.6955 -0.1609 C 0 0 0 0 0 0 1.0021 3.3150 0.4240 C 0 0 0 0 0 0 1.3674 1.9580 0.4893 C 0 0 0 0 0 0 0.5172 0.9684 -0.0385 C 0 0 0 0 0 0 -0.7111 1.3310 -0.6435 C 0 0 0 0 0 0 -1.0667 2.6942 -0.7011 C 0 0 0 0 0 0 -1.5972 0.4310 -1.1949 O 0 0 0 0 0 0 -1.2804 -0.9513 -1.1282 C 0 0 0 0 0 0 -5.0736 10.2771 0.7070 C 0 0 0 0 0 0 -5.1592 10.6000 2.0828 C 0 0 0 0 0 0 -5.2270 11.9408 2.5081 C 0 0 0 0 0 0 -5.2145 12.9813 1.5624 C 0 0 0 0 0 0 -5.1336 12.6779 0.1916 C 0 0 0 0 0 0 -5.0649 11.3369 -0.2350 C 0 0 0 0 0 0 -5.2974 14.6237 2.0811 Cl 0 0 0 0 0 0 -6.2827 7.9940 1.8588 H 0 0 0 0 0 0 -7.1564 8.4008 0.3866 H 0 0 0 0 0 0 -6.1615 6.9482 0.4577 H 0 0 0 0 0 0 -5.5370 8.9487 -1.8413 H 0 0 0 0 0 0 -1.1169 7.5925 0.4932 H 0 0 0 0 0 0 -1.1098 7.5445 -1.2568 H 0 0 0 0 0 0 0.2690 5.7012 -0.0848 H 0 0 0 0 0 0 1.6698 4.0575 0.8362 H 0 0 0 0 0 0 2.3041 1.6735 0.9459 H 0 0 0 0 0 0 0.8319 -0.0616 0.0292 H 0 0 0 0 0 0 -2.0008 2.9502 -1.1784 H 0 0 0 0 0 0 -0.3594 -1.1755 -1.6678 H 0 0 0 0 0 0 -1.1873 -1.2896 -0.0953 H 0 0 0 0 0 0 -2.0819 -1.5262 -1.5919 H 0 0 0 0 0 0 -5.1616 9.8162 2.8273 H 0 0 0 0 0 0 -5.2866 12.1725 3.5615 H 0 0 0 0 0 0 -5.1245 13.4784 -0.5336 H 0 0 0 0 0 0 -5.0039 11.1463 -1.2959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03456819 > 2_R_8_3_21_1 > -26.406 > 6.3086e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03456819-3612 $$$$ ZINC03456822 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5775 10.3981 -0.8895 C 0 0 0 0 0 0 4.5148 8.9606 -0.3359 C 0 0 2 0 0 0 3.2535 8.2263 -0.7962 C 0 0 0 0 0 0 2.9080 8.0983 -1.9722 O 0 0 0 0 0 0 2.5817 7.8111 0.2781 N 0 0 0 0 0 0 3.1288 8.2865 1.4017 C 0 0 0 0 0 0 2.6890 8.1571 2.5400 O 0 0 0 0 0 0 4.2189 8.9878 1.0852 N 0 0 0 0 0 0 1.2927 7.1198 0.2242 C 0 0 0 0 0 0 1.4841 5.6009 0.2755 C 0 0 0 0 0 0 2.6041 5.1277 0.4668 O 0 0 0 0 0 0 0.3703 4.8728 0.0886 N 0 0 0 0 0 0 0.2053 3.4594 0.0813 C 0 0 0 0 0 0 1.1337 2.5551 0.6491 C 0 0 0 0 0 0 0.8838 1.1708 0.6145 C 0 0 0 0 0 0 -0.2927 0.6740 0.0232 C 0 0 0 0 0 0 -1.2384 1.5654 -0.5392 C 0 0 0 0 0 0 -0.9766 2.9497 -0.4985 C 0 0 0 0 0 0 -2.4182 1.1725 -1.1329 O 0 0 0 0 0 0 -2.7002 -0.2175 -1.2060 C 0 0 0 0 0 0 5.7721 8.1457 -0.6874 C 0 0 0 0 0 0 6.1483 7.9809 -2.0421 C 0 0 0 0 0 0 7.2983 7.2453 -2.3882 C 0 0 0 0 0 0 8.0918 6.6641 -1.3834 C 0 0 0 0 0 0 7.7321 6.8189 -0.0326 C 0 0 0 0 0 0 6.5820 7.5546 0.3149 C 0 0 0 0 0 0 9.5016 5.7651 -1.8057 Cl 0 0 0 0 0 0 3.6796 10.9647 -0.6391 H 0 0 0 0 0 0 5.4348 10.9374 -0.4867 H 0 0 0 0 0 0 4.6657 10.4062 -1.9763 H 0 0 0 0 0 0 4.8001 9.4405 1.7704 H 0 0 0 0 0 0 0.7552 7.3860 -0.6875 H 0 0 0 0 0 0 0.6600 7.4248 1.0594 H 0 0 0 0 0 0 -0.4584 5.4032 -0.1248 H 0 0 0 0 0 0 2.0415 2.8976 1.1231 H 0 0 0 0 0 0 1.6001 0.4879 1.0471 H 0 0 0 0 0 0 -0.4463 -0.3942 0.0174 H 0 0 0 0 0 0 -1.7039 3.6203 -0.9313 H 0 0 0 0 0 0 -1.9414 -0.7486 -1.7822 H 0 0 0 0 0 0 -2.7773 -0.6614 -0.2126 H 0 0 0 0 0 0 -3.6568 -0.3646 -1.7073 H 0 0 0 0 0 0 5.5462 8.4087 -2.8313 H 0 0 0 0 0 0 7.5707 7.1222 -3.4262 H 0 0 0 0 0 0 8.3398 6.3680 0.7382 H 0 0 0 0 0 0 6.3360 7.6450 1.3622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03456822 > 2_S_8_3_21_1 > -27.0808 > 9.14096e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03456822-3613 $$$$ ZINC03456831 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.4618 5.0192 -0.6728 C 0 0 0 0 0 0 -5.5042 3.5024 -0.4028 C 0 0 1 0 0 0 -4.2583 2.7985 -0.9485 C 0 0 0 0 0 0 -3.9537 2.7367 -2.1409 O 0 0 0 0 0 0 -3.5830 2.2680 0.0714 N 0 0 0 0 0 0 -4.2167 2.4691 1.2307 C 0 0 0 0 0 0 -3.8915 2.0261 2.3281 O 0 0 0 0 0 0 -5.2820 3.2404 1.0081 N 0 0 0 0 0 0 -2.3904 1.4333 -0.0779 C 0 0 0 0 0 0 -1.1145 2.2726 0.0442 C 0 0 0 0 0 0 -1.1918 3.4850 0.2417 O 0 0 0 0 0 0 0.0331 1.5889 -0.0807 N 0 0 0 0 0 0 1.3846 2.0258 -0.0262 C 0 0 0 0 0 0 1.7900 3.3620 0.2094 C 0 0 0 0 0 0 3.1538 3.7108 0.2485 C 0 0 0 0 0 0 4.1229 2.6997 0.0481 C 0 0 0 0 0 0 3.7278 1.3695 -0.1855 C 0 0 0 0 0 0 2.3563 1.0205 -0.2245 C 0 0 0 0 0 0 1.8941 -0.2624 -0.4476 O 0 0 0 0 0 0 2.8487 -1.2937 -0.6548 C 0 0 0 0 0 0 3.4539 5.0349 0.4835 O 0 0 0 0 0 0 4.8202 5.4183 0.5275 C 0 0 0 0 0 0 -6.7875 2.8493 -0.9491 C 0 0 0 0 0 0 -7.1072 2.9643 -2.3234 C 0 0 0 0 0 0 -8.2797 2.3836 -2.8443 C 0 0 0 0 0 0 -9.1544 1.6812 -1.9968 C 0 0 0 0 0 0 -8.8537 1.5605 -0.6282 C 0 0 0 0 0 0 -7.6806 2.1404 -0.1062 C 0 0 0 0 0 0 -10.5907 0.9695 -2.6325 Cl 0 0 0 0 0 0 -5.4969 5.2383 -1.7404 H 0 0 0 0 0 0 -6.3043 5.5274 -0.2039 H 0 0 0 0 0 0 -4.5451 5.4683 -0.2870 H 0 0 0 0 0 0 -5.9068 3.5383 1.7380 H 0 0 0 0 0 0 -2.3961 0.9297 -1.0460 H 0 0 0 0 0 0 -2.3772 0.6500 0.6818 H 0 0 0 0 0 0 -0.0525 0.5975 -0.2472 H 0 0 0 0 0 0 1.0717 4.1511 0.3662 H 0 0 0 0 0 0 5.1791 2.9187 0.0691 H 0 0 0 0 0 0 4.5028 0.6338 -0.3321 H 0 0 0 0 0 0 2.3290 -2.2379 -0.8173 H 0 0 0 0 0 0 3.4610 -1.0995 -1.5365 H 0 0 0 0 0 0 3.4951 -1.4198 0.2149 H 0 0 0 0 0 0 4.8866 6.4890 0.7201 H 0 0 0 0 0 0 5.3525 4.9057 1.3299 H 0 0 0 0 0 0 5.3198 5.2229 -0.4222 H 0 0 0 0 0 0 -6.4443 3.4924 -2.9946 H 0 0 0 0 0 0 -8.5079 2.4748 -3.8962 H 0 0 0 0 0 0 -9.5269 1.0207 0.0216 H 0 0 0 0 0 0 -7.4861 2.0250 0.9495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456831 > 2_R_8_3_23_1 > -34.51 > 0.000144368 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03456831-3614 $$$$ ZINC03456834 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.6553 2.6720 -1.4859 C 0 0 0 0 0 0 -5.3903 3.2647 -0.8334 C 0 0 2 0 0 0 -4.1252 2.5155 -1.2577 C 0 0 0 0 0 0 -3.7856 2.3231 -2.4267 O 0 0 0 0 0 0 -3.5044 2.0684 -0.1657 N 0 0 0 0 0 0 -4.2435 2.2779 0.9286 C 0 0 0 0 0 0 -3.9883 1.8977 2.0673 O 0 0 0 0 0 0 -5.3552 2.9272 0.5781 N 0 0 0 0 0 0 -2.2857 1.2579 -0.1865 C 0 0 0 0 0 0 -1.0418 2.1352 -0.0163 C 0 0 0 0 0 0 -1.1638 3.3417 0.1915 O 0 0 0 0 0 0 0.1306 1.4895 -0.1099 N 0 0 0 0 0 0 1.4648 1.9690 -0.0090 C 0 0 0 0 0 0 1.8193 3.3168 0.2423 C 0 0 0 0 0 0 3.1693 3.7087 0.3274 C 0 0 0 0 0 0 4.1762 2.7297 0.1574 C 0 0 0 0 0 0 3.8319 1.3883 -0.0921 C 0 0 0 0 0 0 2.4742 0.9959 -0.1773 C 0 0 0 0 0 0 2.0611 -0.3004 -0.4186 O 0 0 0 0 0 0 3.0546 -1.2996 -0.5982 C 0 0 0 0 0 0 3.4189 5.0410 0.5750 O 0 0 0 0 0 0 4.7700 5.4687 0.6601 C 0 0 0 0 0 0 -5.2434 4.7715 -1.1102 C 0 0 0 0 0 0 -5.2044 5.2415 -2.4449 C 0 0 0 0 0 0 -5.0775 6.6162 -2.7233 C 0 0 0 0 0 0 -4.9891 7.5432 -1.6697 C 0 0 0 0 0 0 -5.0261 7.0925 -0.3380 C 0 0 0 0 0 0 -5.1532 5.7176 -0.0583 C 0 0 0 0 0 0 -4.8368 9.2272 -2.0093 Cl 0 0 0 0 0 0 -6.7468 1.6034 -1.2870 H 0 0 0 0 0 0 -7.5557 3.1589 -1.1112 H 0 0 0 0 0 0 -6.6428 2.7936 -2.5694 H 0 0 0 0 0 0 -6.0648 3.1987 1.2375 H 0 0 0 0 0 0 -2.2097 0.7054 -1.1245 H 0 0 0 0 0 0 -2.3072 0.5146 0.6122 H 0 0 0 0 0 0 0.0824 0.4975 -0.2869 H 0 0 0 0 0 0 1.0715 4.0824 0.3760 H 0 0 0 0 0 0 5.2237 2.9822 0.2141 H 0 0 0 0 0 0 4.6345 0.6782 -0.2143 H 0 0 0 0 0 0 3.6886 -1.0818 -1.4589 H 0 0 0 0 0 0 3.6763 -1.4086 0.2916 H 0 0 0 0 0 0 2.5713 -2.2593 -0.7808 H 0 0 0 0 0 0 4.7954 6.5408 0.8552 H 0 0 0 0 0 0 5.2944 4.9725 1.4777 H 0 0 0 0 0 0 5.3039 5.2913 -0.2744 H 0 0 0 0 0 0 -5.2578 4.5454 -3.2700 H 0 0 0 0 0 0 -5.0430 6.9610 -3.7463 H 0 0 0 0 0 0 -4.9525 7.8049 0.4705 H 0 0 0 0 0 0 -5.1704 5.4109 0.9767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456834 > 2_S_8_3_23_1 > -34.2657 > 0.000109296 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03456834-3615 $$$$ ZINC03456840 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1377 -0.6032 10.4604 C 0 0 0 0 0 0 4.9510 -0.0331 9.0401 C 0 0 2 0 0 0 3.9895 -0.8826 8.2061 C 0 0 0 0 0 0 2.8441 -1.1834 8.5475 O 0 0 0 0 0 0 4.6159 -1.2778 7.0975 N 0 0 0 0 0 0 5.9100 -0.9427 7.1300 C 0 0 0 0 0 0 6.7650 -1.2479 6.3043 O 0 0 0 0 0 0 6.1488 -0.2611 8.2520 N 0 0 0 0 0 0 4.0214 -2.1557 6.0885 C 0 0 0 0 0 0 3.3858 -1.3370 4.9607 C 0 0 0 0 0 0 3.5944 -0.1265 4.8864 O 0 0 0 0 0 0 2.6072 -2.0289 4.1118 N 0 0 0 0 0 0 1.8924 -1.5693 2.9721 C 0 0 0 0 0 0 2.2117 -0.3830 2.2707 C 0 0 0 0 0 0 1.4682 -0.0075 1.1358 C 0 0 0 0 0 0 0.4022 -0.8015 0.6720 C 0 0 0 0 0 0 0.0906 -1.9950 1.3675 C 0 0 0 0 0 0 0.8332 -2.3737 2.5028 C 0 0 0 0 0 0 -0.2687 -0.3553 -0.4452 O 0 0 0 0 0 0 -1.3636 -1.1235 -0.9216 C 0 0 0 0 0 0 4.4955 1.4367 9.0572 C 0 0 0 0 0 0 3.3098 1.7985 9.7408 C 0 0 0 0 0 0 2.8764 3.1380 9.7762 C 0 0 0 0 0 0 3.6240 4.1378 9.1291 C 0 0 0 0 0 0 4.8042 3.7950 8.4455 C 0 0 0 0 0 0 5.2390 2.4554 8.4095 C 0 0 0 0 0 0 3.0957 5.7788 9.1741 Cl 0 0 0 0 0 0 5.4564 -1.6462 10.4361 H 0 0 0 0 0 0 5.8874 -0.0388 11.0150 H 0 0 0 0 0 0 4.2102 -0.5676 11.0326 H 0 0 0 0 0 0 7.0564 0.0996 8.4939 H 0 0 0 0 0 0 3.2665 -2.7997 6.5425 H 0 0 0 0 0 0 4.7777 -2.8156 5.6605 H 0 0 0 0 0 0 2.4701 -2.9979 4.3469 H 0 0 0 0 0 0 3.0276 0.2537 2.5784 H 0 0 0 0 0 0 1.7206 0.9028 0.6122 H 0 0 0 0 0 0 -0.7146 -2.6388 1.0498 H 0 0 0 0 0 0 0.5719 -3.2886 3.0136 H 0 0 0 0 0 0 -2.1506 -1.2044 -0.1707 H 0 0 0 0 0 0 -1.7921 -0.6344 -1.7963 H 0 0 0 0 0 0 -1.0474 -2.1225 -1.2247 H 0 0 0 0 0 0 2.7132 1.0446 10.2346 H 0 0 0 0 0 0 1.9668 3.3997 10.2965 H 0 0 0 0 0 0 5.3750 4.5631 7.9445 H 0 0 0 0 0 0 6.1463 2.2319 7.8687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03456840 > 2_S_8_3_21_1 > -31.7596 > 8.17386e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03456840-3616 $$$$ ZINC03456870 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1635 -3.4366 0.6663 C 0 0 0 0 0 0 -0.0169 -2.4617 0.4889 C 0 0 1 0 0 0 0.2849 -1.0936 1.1074 C 0 0 0 0 0 0 0.4762 -0.8940 2.3082 O 0 0 0 0 0 0 0.2946 -0.1769 0.1393 N 0 0 0 0 0 0 -0.0037 -0.7185 -1.0455 C 0 0 0 0 0 0 -0.1581 -0.1190 -2.1053 O 0 0 0 0 0 0 -0.1116 -2.0397 -0.8973 N 0 0 0 0 0 0 0.4469 1.2602 0.3696 C 0 0 0 0 0 0 1.9111 1.6877 0.2264 C 0 0 0 0 0 0 2.7727 0.8518 -0.0470 O 0 0 0 0 0 0 2.1459 2.9944 0.4198 N 0 0 0 0 0 0 3.3556 3.7370 0.3699 C 0 0 0 0 0 0 4.6242 3.1844 0.0692 C 0 0 0 0 0 0 5.7660 4.0057 0.0440 C 0 0 0 0 0 0 5.6506 5.3799 0.3173 C 0 0 0 0 0 0 4.3926 5.9355 0.6162 C 0 0 0 0 0 0 3.2344 5.1187 0.6448 C 0 0 0 0 0 0 1.9670 5.5906 0.9291 O 0 0 0 0 0 0 1.8142 6.9740 1.2129 C 0 0 0 0 0 0 -1.3344 -3.0359 1.0423 C 0 0 0 0 0 0 -1.4159 -3.4328 2.3988 C 0 0 0 0 0 0 -2.6068 -3.9692 2.9253 C 0 0 0 0 0 0 -3.7356 -4.1213 2.1009 C 0 0 0 0 0 0 -3.6707 -3.7354 0.7501 C 0 0 0 0 0 0 -2.4800 -3.1979 0.2225 C 0 0 0 0 0 0 -5.1948 -4.7781 2.7434 Cl 0 0 0 0 0 0 1.3379 -3.6692 1.7171 H 0 0 0 0 0 0 0.9805 -4.3768 0.1463 H 0 0 0 0 0 0 2.0918 -3.0154 0.2764 H 0 0 0 0 0 0 -0.3192 -2.6628 -1.6592 H 0 0 0 0 0 0 -0.1613 1.8251 -0.3388 H 0 0 0 0 0 0 0.0927 1.5263 1.3669 H 0 0 0 0 0 0 1.3450 3.5658 0.6430 H 0 0 0 0 0 0 4.7524 2.1352 -0.1465 H 0 0 0 0 0 0 6.7308 3.5771 -0.1861 H 0 0 0 0 0 0 6.5288 6.0091 0.2974 H 0 0 0 0 0 0 4.3448 6.9937 0.8199 H 0 0 0 0 0 0 2.3856 7.2658 2.0951 H 0 0 0 0 0 0 2.1158 7.5909 0.3652 H 0 0 0 0 0 0 0.7646 7.1860 1.4164 H 0 0 0 0 0 0 -0.5628 -3.3165 3.0527 H 0 0 0 0 0 0 -2.6560 -4.2625 3.9637 H 0 0 0 0 0 0 -4.5388 -3.8531 0.1181 H 0 0 0 0 0 0 -2.4714 -2.9139 -0.8190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03456870 > 2_R_8_3_21_1 > -36.5289 > 5.74281e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03456870-3617 $$$$ ZINC03456873 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2409 10.5309 1.0236 C 0 0 0 0 0 0 3.0816 9.6951 0.4453 C 0 0 2 0 0 0 3.0841 8.2640 0.9875 C 0 0 0 0 0 0 3.0845 7.9700 2.1843 O 0 0 0 0 0 0 3.1436 7.4158 -0.0396 N 0 0 0 0 0 0 3.3316 8.0671 -1.1920 C 0 0 0 0 0 0 3.5179 7.5625 -2.2951 O 0 0 0 0 0 0 3.3436 9.3786 -0.9471 N 0 0 0 0 0 0 3.2208 5.9606 0.0993 C 0 0 0 0 0 0 1.8312 5.3254 -0.0091 C 0 0 0 0 0 0 0.8509 6.0277 -0.2551 O 0 0 0 0 0 0 1.7937 3.9973 0.1780 N 0 0 0 0 0 0 0.7031 3.0878 0.1534 C 0 0 0 0 0 0 -0.6461 3.4591 -0.0635 C 0 0 0 0 0 0 -1.6574 2.4813 -0.0679 C 0 0 0 0 0 0 -1.3311 1.1305 0.1441 C 0 0 0 0 0 0 0.0077 0.7549 0.3617 C 0 0 0 0 0 0 1.0360 1.7306 0.3686 C 0 0 0 0 0 0 2.3710 1.4397 0.5760 O 0 0 0 0 0 0 2.7361 0.0846 0.7954 C 0 0 0 0 0 0 1.7125 10.3582 0.6788 C 0 0 0 0 0 0 1.2956 10.6678 1.9957 C 0 0 0 0 0 0 0.0502 11.2807 2.2339 C 0 0 0 0 0 0 -0.7976 11.5955 1.1572 C 0 0 0 0 0 0 -0.3980 11.2949 -0.1572 C 0 0 0 0 0 0 0.8476 10.6818 -0.3969 C 0 0 0 0 0 0 -2.3219 12.3482 1.4474 Cl 0 0 0 0 0 0 5.2054 10.0493 0.8573 H 0 0 0 0 0 0 4.2789 11.5196 0.5664 H 0 0 0 0 0 0 4.1369 10.6706 2.1000 H 0 0 0 0 0 0 3.4681 10.0714 -1.6659 H 0 0 0 0 0 0 3.6644 5.6907 1.0590 H 0 0 0 0 0 0 3.8657 5.5367 -0.6722 H 0 0 0 0 0 0 2.6760 3.5452 0.3653 H 0 0 0 0 0 0 -0.9358 4.4852 -0.2281 H 0 0 0 0 0 0 -2.6847 2.7723 -0.2342 H 0 0 0 0 0 0 -2.1094 0.3810 0.1405 H 0 0 0 0 0 0 0.2178 -0.2911 0.5211 H 0 0 0 0 0 0 2.2591 -0.3172 1.6904 H 0 0 0 0 0 0 2.4830 -0.5406 -0.0620 H 0 0 0 0 0 0 3.8143 0.0212 0.9412 H 0 0 0 0 0 0 1.9261 10.4232 2.8389 H 0 0 0 0 0 0 -0.2583 11.5060 3.2442 H 0 0 0 0 0 0 -1.0522 11.5328 -0.9832 H 0 0 0 0 0 0 1.1150 10.4610 -1.4193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03456873 > 2_S_8_3_21_1 > -36.3507 > 6.26725e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03456873-3618 $$$$ ZINC03456877 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7667 -5.7442 0.5276 C 0 0 0 0 0 0 -3.0735 -5.0397 0.1133 C 0 0 1 0 0 0 -3.1049 -3.5848 0.5901 C 0 0 0 0 0 0 -3.1023 -3.2318 1.7707 O 0 0 0 0 0 0 -3.1434 -2.7836 -0.4747 N 0 0 0 0 0 0 -3.1884 -3.4870 -1.6103 C 0 0 0 0 0 0 -3.3180 -3.0361 -2.7443 O 0 0 0 0 0 0 -3.0707 -4.7827 -1.3160 N 0 0 0 0 0 0 -3.2875 -1.3294 -0.4012 C 0 0 0 0 0 0 -1.9177 -0.6432 -0.4018 C 0 0 0 0 0 0 -0.8966 -1.3040 -0.5920 O 0 0 0 0 0 0 -1.9336 0.6802 -0.1697 N 0 0 0 0 0 0 -0.8433 1.5926 -0.1167 C 0 0 0 0 0 0 0.3944 1.3634 -0.7576 C 0 0 0 0 0 0 1.4204 2.3219 -0.6829 C 0 0 0 0 0 0 1.2293 3.5324 0.0266 C 0 0 0 0 0 0 -0.0100 3.7757 0.6613 C 0 0 0 0 0 0 -1.0391 2.8037 0.5791 C 0 0 0 0 0 0 -0.1423 4.9739 1.3336 O 0 0 0 0 0 0 -1.3508 5.2347 2.0301 C 0 0 0 0 0 0 2.1939 4.5125 0.1376 O 0 0 0 0 0 0 3.4590 4.2885 -0.4656 C 0 0 0 0 0 0 -4.3231 -5.8010 0.5933 C 0 0 0 0 0 0 -4.4981 -6.0707 1.9721 C 0 0 0 0 0 0 -5.6281 -6.7730 2.4339 C 0 0 0 0 0 0 -6.6003 -7.2208 1.5222 C 0 0 0 0 0 0 -6.4400 -6.9646 0.1487 C 0 0 0 0 0 0 -5.3104 -6.2615 -0.3144 C 0 0 0 0 0 0 -7.9847 -8.0807 2.0856 Cl 0 0 0 0 0 0 -1.6843 -5.8332 1.6111 H 0 0 0 0 0 0 -1.7103 -6.7490 0.1090 H 0 0 0 0 0 0 -0.8893 -5.1917 0.1870 H 0 0 0 0 0 0 -3.0651 -5.5066 -2.0147 H 0 0 0 0 0 0 -3.8346 -1.0488 0.5003 H 0 0 0 0 0 0 -3.8690 -0.9600 -1.2475 H 0 0 0 0 0 0 -2.8367 1.0675 0.0495 H 0 0 0 0 0 0 0.5788 0.4608 -1.3212 H 0 0 0 0 0 0 2.3488 2.1014 -1.1855 H 0 0 0 0 0 0 -1.9908 2.9734 1.0563 H 0 0 0 0 0 0 -2.2021 5.2761 1.3495 H 0 0 0 0 0 0 -1.5368 4.4860 2.8012 H 0 0 0 0 0 0 -1.2774 6.2037 2.5238 H 0 0 0 0 0 0 3.9492 3.4074 -0.0495 H 0 0 0 0 0 0 3.3711 4.1787 -1.5473 H 0 0 0 0 0 0 4.1045 5.1455 -0.2735 H 0 0 0 0 0 0 -3.7674 -5.7284 2.6915 H 0 0 0 0 0 0 -5.7511 -6.9670 3.4894 H 0 0 0 0 0 0 -7.1878 -7.3098 -0.5504 H 0 0 0 0 0 0 -5.2247 -6.0855 -1.3761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456877 > 2_R_8_3_23_1 > -23.5474 > 7.42606e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03456877-3619 $$$$ ZINC03456879 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5221 12.8674 -0.9034 C 0 0 0 0 0 0 0.4750 11.9242 -0.2781 C 0 0 2 0 0 0 0.9424 10.4670 -0.2861 C 0 0 0 0 0 0 2.0068 10.0696 0.1915 O 0 0 0 0 0 0 0.0410 9.7298 -0.9352 N 0 0 0 0 0 0 -0.8967 10.4999 -1.4971 C 0 0 0 0 0 0 -1.8040 10.1265 -2.2341 O 0 0 0 0 0 0 -0.6561 11.7724 -1.1756 N 0 0 0 0 0 0 0.1851 8.2956 -1.1888 C 0 0 0 0 0 0 -0.5067 7.4780 -0.0940 C 0 0 0 0 0 0 -1.2708 8.0305 0.6968 O 0 0 0 0 0 0 -0.2057 6.1686 -0.0706 N 0 0 0 0 0 0 -0.6824 5.1552 0.8071 C 0 0 0 0 0 0 -1.8997 5.2497 1.5175 C 0 0 0 0 0 0 -2.3191 4.1970 2.3499 C 0 0 0 0 0 0 -1.5360 3.0249 2.4844 C 0 0 0 0 0 0 -0.3221 2.9164 1.7685 C 0 0 0 0 0 0 0.0918 3.9828 0.9306 C 0 0 0 0 0 0 0.3975 1.7501 1.9330 O 0 0 0 0 0 0 1.6510 1.6249 1.2799 C 0 0 0 0 0 0 -1.8907 1.9575 3.2831 O 0 0 0 0 0 0 -3.0866 2.0483 4.0423 C 0 0 0 0 0 0 0.0783 12.3550 1.1450 C 0 0 0 0 0 0 1.0728 12.4861 2.1440 C 0 0 0 0 0 0 0.7349 12.8852 3.4516 C 0 0 0 0 0 0 -0.6040 13.1614 3.7803 C 0 0 0 0 0 0 -1.6039 13.0363 2.7993 C 0 0 0 0 0 0 -1.2673 12.6372 1.4908 C 0 0 0 0 0 0 -1.0187 13.6523 5.3806 Cl 0 0 0 0 0 0 1.7990 12.5500 -1.9096 H 0 0 0 0 0 0 1.1431 13.8873 -0.9684 H 0 0 0 0 0 0 2.4397 12.8951 -0.3150 H 0 0 0 0 0 0 -1.2339 12.5363 -1.4837 H 0 0 0 0 0 0 1.2406 8.0232 -1.2384 H 0 0 0 0 0 0 -0.2508 8.0302 -2.1534 H 0 0 0 0 0 0 0.4966 5.8775 -0.7305 H 0 0 0 0 0 0 -2.5355 6.1186 1.4347 H 0 0 0 0 0 0 -3.2539 4.3160 2.8744 H 0 0 0 0 0 0 1.0144 3.9163 0.3767 H 0 0 0 0 0 0 2.0952 0.6639 1.5391 H 0 0 0 0 0 0 2.3456 2.4043 1.5959 H 0 0 0 0 0 0 1.5398 1.6538 0.1953 H 0 0 0 0 0 0 -3.9613 2.1460 3.3981 H 0 0 0 0 0 0 -3.2096 1.1373 4.6278 H 0 0 0 0 0 0 -3.0537 2.8861 4.7401 H 0 0 0 0 0 0 2.1066 12.2674 1.9166 H 0 0 0 0 0 0 1.5027 12.9758 4.2060 H 0 0 0 0 0 0 -2.6328 13.2442 3.0542 H 0 0 0 0 0 0 -2.0645 12.5466 0.7683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03456879 > 2_S_8_3_23_1 > -23.353 > 0.000117648 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03456879-3620 $$$$ ZINC03458735 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7671 0.5577 -1.3441 C 0 0 0 0 0 0 -0.0441 0.3958 -0.0030 C 0 0 0 0 0 0 -0.7588 1.1375 1.1401 C 0 0 0 0 0 0 -0.1020 0.9578 2.4257 N 0 0 0 0 0 0 -0.3965 -0.0927 3.3003 C 0 0 0 0 0 0 0.2018 -0.2097 4.5358 C 0 0 0 0 0 0 1.1965 0.7983 4.9490 C 0 0 0 0 0 0 1.7480 0.8243 6.0532 O 0 0 0 0 0 0 1.5033 1.7954 4.0038 N 0 0 0 0 0 0 0.8933 1.9111 2.7462 C 0 0 0 0 0 0 1.2053 2.8084 1.9591 O 0 0 0 0 0 0 2.5008 2.7761 4.3950 C 0 0 0 0 0 0 -0.1268 -1.3696 5.4394 C 0 0 0 0 0 0 -1.2024 -1.9792 5.3842 O 0 0 0 0 0 0 0.9132 -1.8568 6.4605 C 0 0 0 0 0 0 0.6343 -3.5750 7.0058 S 0 0 0 0 0 0 1.9929 -3.7206 8.1051 C 0 0 0 0 0 0 2.1526 -4.8004 8.8713 N 0 0 0 0 0 0 1.5651 -5.6176 8.9297 H 0 0 0 0 0 0 3.2792 -4.5613 9.5606 C 0 0 0 0 0 0 3.8024 -3.3715 9.2298 N 0 0 0 0 0 0 2.9621 -2.8233 8.2789 N 0 0 0 0 0 0 3.8717 -5.4719 10.5479 C 0 0 0 0 0 0 5.0632 -5.1028 11.2158 C 0 0 0 0 0 0 5.6513 -5.9588 12.1676 C 0 0 0 0 0 0 5.0530 -7.1974 12.4633 C 0 0 0 0 0 0 3.8676 -7.5763 11.8059 C 0 0 0 0 0 0 3.2773 -6.7222 10.8537 C 0 0 0 0 0 0 2.1349 -7.1220 10.2408 F 0 0 0 0 0 0 -1.3012 -1.0357 2.8165 N 0 0 0 0 0 0 -0.2387 0.0275 -2.1369 H 0 0 0 0 0 0 -1.7818 0.1614 -1.2983 H 0 0 0 0 0 0 -0.8289 1.6076 -1.6327 H 0 0 0 0 0 0 0.0390 -0.6651 0.2365 H 0 0 0 0 0 0 0.9766 0.7687 -0.1007 H 0 0 0 0 0 0 -0.8460 2.2074 0.9403 H 0 0 0 0 0 0 -1.7896 0.8065 1.2591 H 0 0 0 0 0 0 2.0570 3.3836 5.1852 H 0 0 0 0 0 0 3.3770 2.2342 4.7561 H 0 0 0 0 0 0 2.7989 3.4020 3.5543 H 0 0 0 0 0 0 1.9099 -1.7872 6.0244 H 0 0 0 0 0 0 0.8900 -1.2045 7.3338 H 0 0 0 0 0 0 5.5337 -4.1539 10.9986 H 0 0 0 0 0 0 6.5618 -5.6626 12.6697 H 0 0 0 0 0 0 5.5022 -7.8558 13.1931 H 0 0 0 0 0 0 3.4051 -8.5262 12.0302 H 0 0 0 0 0 0 -1.8182 -0.8986 1.9610 H 0 0 0 0 0 0 -1.6890 -1.7216 3.4625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03458735 > 28.6522 > 9.17804e-05 > 1 > ZINC03458735-3621 $$$$ ZINC03460091 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3972 3.7174 1.9398 C 0 0 0 0 0 0 -1.9977 3.9243 1.3284 C 0 0 0 0 0 0 -1.0386 4.3215 2.4718 C 0 0 0 0 0 0 -2.0435 5.0971 0.3290 C 0 0 0 0 0 0 -1.5618 2.6414 0.5972 C 0 0 0 0 0 0 -2.3364 2.1591 -0.4840 C 0 0 0 0 0 0 -1.9666 0.9925 -1.1805 C 0 0 0 0 0 0 -0.8037 0.2838 -0.8188 C 0 0 0 0 0 0 -0.0382 0.7416 0.2788 C 0 0 0 0 0 0 -0.4095 1.9091 0.9732 C 0 0 0 0 0 0 -0.4049 -0.9445 -1.5863 C 0 0 0 0 0 0 -1.2555 -1.6986 -2.0536 O 0 0 0 0 0 0 0.9198 -1.0443 -1.7455 N 0 0 0 0 0 0 1.6538 -1.9697 -2.3807 C 0 0 0 0 0 0 1.2200 -2.9671 -2.9504 O 0 0 0 0 0 0 3.1641 -1.7232 -2.3590 C 0 0 0 0 0 0 3.4367 -0.4740 -1.7221 O 0 0 0 0 0 0 4.7005 -0.1183 -1.4548 C 0 0 0 0 0 0 5.6769 -0.8140 -1.7281 O 0 0 0 0 0 0 4.7910 1.2011 -0.7647 C 0 0 0 0 0 0 3.6599 2.0288 -0.5589 C 0 0 0 0 0 0 3.7855 3.2640 0.1092 C 0 0 0 0 0 0 5.0325 3.7163 0.5855 C 0 0 0 0 0 0 6.1653 2.8773 0.3657 C 0 0 0 0 0 0 6.0493 1.6416 -0.2988 C 0 0 0 0 0 0 7.6064 3.6382 1.0374 S 0 0 0 0 0 0 6.5853 4.9851 1.5441 C 0 0 0 0 0 0 5.2816 4.9087 1.2562 N 0 0 0 0 0 0 -3.4003 2.8799 2.6386 H 0 0 0 0 0 0 -3.7292 4.6010 2.4859 H 0 0 0 0 0 0 -4.1514 3.5095 1.1809 H 0 0 0 0 0 0 -0.0283 4.5077 2.1055 H 0 0 0 0 0 0 -1.3697 5.2356 2.9660 H 0 0 0 0 0 0 -0.9850 3.5494 3.2404 H 0 0 0 0 0 0 -2.7633 4.9285 -0.4718 H 0 0 0 0 0 0 -2.3269 6.0286 0.8201 H 0 0 0 0 0 0 -1.0699 5.2552 -0.1362 H 0 0 0 0 0 0 -3.2296 2.6828 -0.7911 H 0 0 0 0 0 0 -2.5756 0.6427 -2.0033 H 0 0 0 0 0 0 0.8346 0.1989 0.6120 H 0 0 0 0 0 0 0.2086 2.2183 1.8020 H 0 0 0 0 0 0 1.4566 -0.2979 -1.3422 H 0 0 0 0 0 0 3.6433 -2.5485 -1.8283 H 0 0 0 0 0 0 3.5446 -1.7216 -3.3819 H 0 0 0 0 0 0 2.6825 1.7369 -0.9129 H 0 0 0 0 0 0 2.9212 3.8922 0.2625 H 0 0 0 0 0 0 6.9299 1.0316 -0.4474 H 0 0 0 0 0 0 6.9625 5.8526 2.0676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 M END > ZINC03460091 > -35.5153 > 0.000111919 > 1 > ZINC03460091-3622 $$$$ ZINC03460577 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.4647 10.9467 -0.3431 C 0 0 0 0 0 0 2.0037 10.5389 -0.0699 C 0 0 1 0 0 0 1.6754 9.1745 -0.6831 C 0 0 0 0 0 0 1.6980 8.9224 -1.8893 O 0 0 0 0 0 0 1.3664 8.3258 0.2978 N 0 0 0 0 0 0 1.3964 8.9295 1.4897 C 0 0 0 0 0 0 1.0762 8.4362 2.5672 O 0 0 0 0 0 0 1.8395 10.1768 1.3268 N 0 0 0 0 0 0 0.8915 6.9587 0.0818 C 0 0 0 0 0 0 2.0506 5.9585 0.1347 C 0 0 0 0 0 0 3.1953 6.3515 0.3597 O 0 0 0 0 0 0 1.7096 4.6789 -0.0796 N 0 0 0 0 0 0 2.5008 3.4968 -0.1104 C 0 0 0 0 0 0 3.8901 3.4629 0.1656 C 0 0 0 0 0 0 4.5963 2.2463 0.1149 C 0 0 0 0 0 0 3.9257 1.0533 -0.2084 C 0 0 0 0 0 0 2.5455 1.0754 -0.4814 C 0 0 0 0 0 0 1.8303 2.2916 -0.4340 C 0 0 0 0 0 0 0.0839 2.3300 -0.7742 S 0 0 0 0 0 0 -0.4394 0.6808 -1.3205 C 0 0 0 0 0 0 1.0027 11.6088 -0.5427 C 0 0 0 0 0 0 0.9949 12.0167 -1.8979 C 0 0 0 0 0 0 0.0956 13.0001 -2.3521 C 0 0 0 0 0 0 -0.8090 13.5953 -1.4547 C 0 0 0 0 0 0 -0.8122 13.2042 -0.1035 C 0 0 0 0 0 0 0.0869 12.2198 0.3508 C 0 0 0 0 0 0 3.6455 11.1009 -1.4073 H 0 0 0 0 0 0 3.7181 11.8732 0.1719 H 0 0 0 0 0 0 4.1635 10.1776 -0.0101 H 0 0 0 0 0 0 1.9503 10.8250 2.0878 H 0 0 0 0 0 0 0.3919 6.8775 -0.8850 H 0 0 0 0 0 0 0.1525 6.6890 0.8381 H 0 0 0 0 0 0 0.7325 4.5050 -0.2688 H 0 0 0 0 0 0 4.4424 4.3536 0.4212 H 0 0 0 0 0 0 5.6559 2.2324 0.3268 H 0 0 0 0 0 0 4.4702 0.1207 -0.2452 H 0 0 0 0 0 0 2.0530 0.1476 -0.7229 H 0 0 0 0 0 0 -0.2901 -0.0536 -0.5288 H 0 0 0 0 0 0 -1.4989 0.6927 -1.5768 H 0 0 0 0 0 0 0.1214 0.3718 -2.2029 H 0 0 0 0 0 0 1.6763 11.5655 -2.6058 H 0 0 0 0 0 0 0.0995 13.2954 -3.3915 H 0 0 0 0 0 0 -1.4999 14.3496 -1.8027 H 0 0 0 0 0 0 -1.5069 13.6606 0.5870 H 0 0 0 0 0 0 0.0530 11.9471 1.3947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03460577 > 2_R_8_3_21_1 > -37.1405 > 0.000107008 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03460577-3623 $$$$ ZINC03460687 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0949 -3.1938 1.7157 C 0 0 0 0 0 0 0.0543 -2.4179 0.8847 C 0 0 1 0 0 0 0.1795 -0.9061 1.0943 C 0 0 0 0 0 0 0.0004 -0.3276 2.1677 O 0 0 0 0 0 0 0.5075 -0.3370 -0.0661 N 0 0 0 0 0 0 0.5814 -1.2418 -1.0469 C 0 0 0 0 0 0 0.7750 -1.0141 -2.2375 O 0 0 0 0 0 0 0.4104 -2.4561 -0.5227 N 0 0 0 0 0 0 0.6069 1.1081 -0.2729 C 0 0 0 0 0 0 2.0491 1.5914 -0.0912 C 0 0 0 0 0 0 2.9430 0.7850 0.1640 O 0 0 0 0 0 0 2.2321 2.9133 -0.2304 N 0 0 0 0 0 0 3.4118 3.7004 -0.1311 C 0 0 0 0 0 0 4.7036 3.1828 0.1350 C 0 0 0 0 0 0 5.8103 4.0474 0.2133 C 0 0 0 0 0 0 5.6372 5.4296 0.0271 C 0 0 0 0 0 0 4.3574 5.9514 -0.2384 C 0 0 0 0 0 0 3.2344 5.0905 -0.3198 C 0 0 0 0 0 0 1.9492 5.5265 -0.5770 O 0 0 0 0 0 0 1.7363 6.9183 -0.7661 C 0 0 0 0 0 0 7.3821 3.4157 0.5374 Cl 0 0 0 0 0 0 -1.3836 -2.8933 1.1615 C 0 0 0 0 0 0 -1.8986 -2.8504 2.4791 C 0 0 0 0 0 0 -3.2070 -3.2886 2.7588 C 0 0 0 0 0 0 -4.0208 -3.7818 1.7232 C 0 0 0 0 0 0 -3.5234 -3.8349 0.4086 C 0 0 0 0 0 0 -2.2148 -3.3958 0.1285 C 0 0 0 0 0 0 0.9230 -3.0748 2.7858 H 0 0 0 0 0 0 1.0611 -4.2602 1.4931 H 0 0 0 0 0 0 2.1087 -2.8431 1.5156 H 0 0 0 0 0 0 0.4300 -3.2996 -1.0703 H 0 0 0 0 0 0 0.2650 1.3731 -1.2748 H 0 0 0 0 0 0 -0.0403 1.6381 0.4280 H 0 0 0 0 0 0 1.4082 3.4594 -0.4342 H 0 0 0 0 0 0 4.8786 2.1289 0.2830 H 0 0 0 0 0 0 6.4903 6.0894 0.0882 H 0 0 0 0 0 0 4.2666 7.0175 -0.3756 H 0 0 0 0 0 0 0.6781 7.0983 -0.9554 H 0 0 0 0 0 0 2.0129 7.4888 0.1216 H 0 0 0 0 0 0 2.2924 7.2939 -1.6262 H 0 0 0 0 0 0 -1.2924 -2.4672 3.2880 H 0 0 0 0 0 0 -3.5860 -3.2437 3.7697 H 0 0 0 0 0 0 -5.0251 -4.1180 1.9372 H 0 0 0 0 0 0 -4.1476 -4.2138 -0.3879 H 0 0 0 0 0 0 -1.8699 -3.4528 -0.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03460687 > 2_R_8_3_22_1 > -37.1274 > 8.45966e-05 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC03460687-3624 $$$$ ZINC03460691 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.6159 2.2337 1.2581 C 0 0 0 0 0 0 5.4014 3.0014 0.6985 C 0 0 2 0 0 0 4.0940 2.2364 0.9166 C 0 0 0 0 0 0 3.6978 1.8219 2.0078 O 0 0 0 0 0 0 3.5056 2.0446 -0.2646 N 0 0 0 0 0 0 4.2965 2.4428 -1.2667 C 0 0 0 0 0 0 4.0771 2.3119 -2.4672 O 0 0 0 0 0 0 5.4139 2.9594 -0.7527 N 0 0 0 0 0 0 2.2676 1.2863 -0.4509 C 0 0 0 0 0 0 1.0512 2.2166 -0.4587 C 0 0 0 0 0 0 1.2078 3.4355 -0.5100 O 0 0 0 0 0 0 -0.1413 1.6030 -0.4136 N 0 0 0 0 0 0 -1.4581 2.1387 -0.4036 C 0 0 0 0 0 0 -1.7634 3.5222 -0.4187 C 0 0 0 0 0 0 -3.1028 3.9517 -0.4054 C 0 0 0 0 0 0 -4.1435 3.0076 -0.3764 C 0 0 0 0 0 0 -3.8484 1.6317 -0.3600 C 0 0 0 0 0 0 -2.5029 1.1864 -0.3730 C 0 0 0 0 0 0 -2.1341 -0.1448 -0.3577 O 0 0 0 0 0 0 -3.1603 -1.1266 -0.3211 C 0 0 0 0 0 0 -3.4732 5.6360 -0.4243 Cl 0 0 0 0 0 0 5.2983 4.4248 1.2725 C 0 0 0 0 0 0 5.2162 4.6148 2.6725 C 0 0 0 0 0 0 5.1291 5.9080 3.2223 C 0 0 0 0 0 0 5.1250 7.0330 2.3783 C 0 0 0 0 0 0 5.2064 6.8615 0.9845 C 0 0 0 0 0 0 5.2937 5.5680 0.4344 C 0 0 0 0 0 0 6.6773 1.2246 0.8485 H 0 0 0 0 0 0 7.5477 2.7473 1.0213 H 0 0 0 0 0 0 6.5625 2.1345 2.3426 H 0 0 0 0 0 0 6.1569 3.3363 -1.3165 H 0 0 0 0 0 0 2.1523 0.5450 0.3416 H 0 0 0 0 0 0 2.2939 0.7340 -1.3917 H 0 0 0 0 0 0 -0.1242 0.5945 -0.3805 H 0 0 0 0 0 0 -0.9942 4.2779 -0.4394 H 0 0 0 0 0 0 -5.1704 3.3426 -0.3663 H 0 0 0 0 0 0 -4.6754 0.9394 -0.3373 H 0 0 0 0 0 0 -3.7703 -1.0331 0.5785 H 0 0 0 0 0 0 -3.8015 -1.0668 -1.2016 H 0 0 0 0 0 0 -2.7092 -2.1187 -0.3102 H 0 0 0 0 0 0 5.2056 3.7631 3.3380 H 0 0 0 0 0 0 5.0597 6.0356 4.2930 H 0 0 0 0 0 0 5.0537 8.0257 2.7989 H 0 0 0 0 0 0 5.1970 7.7244 0.3344 H 0 0 0 0 0 0 5.3478 5.4769 -0.6400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03460691 > 2_S_8_3_22_1 > -36.6847 > 9.89908e-05 > 1 > 2_S_8_3_22_1 > 2_S_8_3_22_1 > ZINC03460691-3625 $$$$ ZINC03461342 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1917 -0.2018 -0.6820 C 0 0 0 0 0 0 -1.2522 0.8758 -0.4329 C 0 0 0 0 0 0 -1.1541 1.4556 0.9646 C 0 0 0 0 0 0 -1.8702 0.8705 2.0282 C 0 0 0 0 0 0 -1.7765 1.4085 3.3263 C 0 0 0 0 0 0 -0.9696 2.5384 3.5743 C 0 0 0 0 0 0 -0.2458 3.1164 2.5087 C 0 0 0 0 0 0 -0.3391 2.5789 1.2107 C 0 0 0 0 0 0 -0.8913 3.0204 4.8287 N 0 0 0 0 0 0 -0.7349 4.2904 5.3728 C 0 0 0 0 0 0 -0.5426 5.4108 4.6697 N 0 0 0 0 0 0 -0.4174 6.5250 5.4864 N 0 0 0 0 0 0 -0.5331 6.2180 6.7832 C 0 0 0 0 0 0 -0.7873 4.5099 7.1137 S 0 0 0 0 0 0 -0.4259 7.3729 8.1128 S 0 0 0 0 0 0 -0.8442 8.9335 7.2435 C 0 0 1 0 0 0 -0.2780 8.9683 6.3124 H 0 0 0 0 0 0 -2.3466 8.9853 6.9067 C 0 0 0 0 0 0 -0.4074 10.1971 8.0056 C 0 0 0 0 0 0 -0.7615 11.3002 7.5957 O 0 0 0 0 0 0 0.3464 10.0052 9.1023 N 0 0 0 0 0 0 0.9029 10.9483 10.0094 C 0 0 0 0 0 0 1.3717 10.4425 11.2511 C 0 0 0 0 0 0 1.9553 11.2964 12.2141 C 0 0 0 0 0 0 2.0628 12.6590 11.9004 C 0 0 0 0 0 0 1.6199 13.1601 10.6950 C 0 0 0 0 0 0 1.0360 12.3343 9.7209 C 0 0 0 0 0 0 1.8499 14.4971 10.6482 O 0 0 0 0 0 0 2.4506 14.8275 11.8736 C 0 0 0 0 0 0 2.5822 13.6638 12.6495 O 0 0 0 0 0 0 -0.2761 -0.6067 -1.6905 H 0 0 0 0 0 0 0.8141 0.2037 -0.5681 H 0 0 0 0 0 0 -0.2993 -1.0290 0.0203 H 0 0 0 0 0 0 -1.1460 1.6785 -1.1639 H 0 0 0 0 0 0 -2.2492 0.4590 -0.5812 H 0 0 0 0 0 0 -2.4937 0.0061 1.8524 H 0 0 0 0 0 0 -2.3371 0.9449 4.1244 H 0 0 0 0 0 0 0.3909 3.9731 2.6736 H 0 0 0 0 0 0 0.2209 3.0333 0.4065 H 0 0 0 0 0 0 -1.1543 2.3421 5.5250 H 0 0 0 0 0 0 -2.6018 9.8988 6.3674 H 0 0 0 0 0 0 -2.6448 8.1503 6.2736 H 0 0 0 0 0 0 -2.9554 8.9560 7.8107 H 0 0 0 0 0 0 0.4850 9.0298 9.3241 H 0 0 0 0 0 0 1.2827 9.3903 11.4790 H 0 0 0 0 0 0 2.3094 10.9174 13.1611 H 0 0 0 0 0 0 0.7146 12.7711 8.7879 H 0 0 0 0 0 0 1.8286 15.5514 12.4014 H 0 0 0 0 0 0 3.4348 15.2612 11.6929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03461342 > 16_S_15_19_18_17 > 0.710988 > 8.30191e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03461342-3626 $$$$ ZINC03461348 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0451 -1.1073 1.2645 C 0 0 0 0 0 0 -0.3697 0.0110 0.3025 C 0 0 0 0 0 0 -0.8042 1.2616 1.0414 C 0 0 0 0 0 0 -2.1530 1.4354 1.4118 C 0 0 0 0 0 0 -2.5541 2.5946 2.1037 C 0 0 0 0 0 0 -1.6110 3.5886 2.4384 C 0 0 0 0 0 0 -0.2616 3.4139 2.0616 C 0 0 0 0 0 0 0.1400 2.2551 1.3699 C 0 0 0 0 0 0 -2.0290 4.6904 3.0889 N 0 0 0 0 0 0 -1.4578 5.5357 4.0337 C 0 0 0 0 0 0 -0.2034 5.4475 4.4871 N 0 0 0 0 0 0 0.0840 6.4304 5.4228 N 0 0 0 0 0 0 -0.9653 7.2251 5.6615 C 0 0 0 0 0 0 -2.4053 6.8396 4.7290 S 0 0 0 0 0 0 -0.9752 8.5840 6.7871 S 0 0 0 0 0 0 0.4359 8.1410 7.8727 C 0 0 2 0 0 0 1.2687 7.8327 7.2399 H 0 0 0 0 0 0 0.0671 6.9707 8.8037 C 0 0 0 0 0 0 0.9880 9.3269 8.6823 C 0 0 0 0 0 0 1.9143 9.1364 9.4670 O 0 0 0 0 0 0 0.4143 10.5230 8.4623 N 0 0 0 0 0 0 0.6896 11.7980 9.0293 C 0 0 0 0 0 0 1.4940 11.9926 10.1900 C 0 0 0 0 0 0 1.7174 13.2881 10.7095 C 0 0 0 0 0 0 1.1191 14.3722 10.0514 C 0 0 0 0 0 0 0.3334 14.1928 8.9336 C 0 0 0 0 0 0 0.0950 12.9180 8.3968 C 0 0 0 0 0 0 -0.1220 15.3956 8.4996 O 0 0 0 0 0 0 0.4087 16.3486 9.3851 C 0 0 0 0 0 0 1.1830 15.6927 10.3562 O 0 0 0 0 0 0 0.8791 -0.7944 1.8935 H 0 0 0 0 0 0 -0.7797 -1.3879 1.9201 H 0 0 0 0 0 0 0.3552 -1.9978 0.7177 H 0 0 0 0 0 0 0.4591 0.2556 -0.3632 H 0 0 0 0 0 0 -1.1840 -0.3311 -0.3376 H 0 0 0 0 0 0 -2.8844 0.6785 1.1695 H 0 0 0 0 0 0 -3.5924 2.7040 2.3795 H 0 0 0 0 0 0 0.4790 4.1645 2.2953 H 0 0 0 0 0 0 1.1775 2.1340 1.0950 H 0 0 0 0 0 0 -3.0180 4.8519 2.9886 H 0 0 0 0 0 0 -0.2067 6.0802 8.2389 H 0 0 0 0 0 0 0.9053 6.6945 9.4453 H 0 0 0 0 0 0 -0.7715 7.2294 9.4505 H 0 0 0 0 0 0 -0.3076 10.4922 7.7565 H 0 0 0 0 0 0 1.9486 11.1618 10.7076 H 0 0 0 0 0 0 2.3275 13.4399 11.5873 H 0 0 0 0 0 0 -0.5257 12.8127 7.5197 H 0 0 0 0 0 0 -0.4037 16.8909 9.8703 H 0 0 0 0 0 0 1.0337 17.0525 8.8340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03461348 > 16_R_15_19_18_17 > 0.483817 > 0.000119405 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03461348-3627 $$$$ ZINC03461441 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.6717 -9.0480 2.2447 C 0 0 0 0 0 0 -4.2416 -10.3115 1.6194 C 0 0 0 0 0 0 -4.3202 -11.4860 2.3982 C 0 0 0 0 0 0 -4.8419 -12.6718 1.8505 C 0 0 0 0 0 0 -5.2926 -12.6889 0.5196 C 0 0 0 0 0 0 -5.2191 -11.5230 -0.2655 C 0 0 0 0 0 0 -4.6854 -10.3262 0.2729 C 0 0 0 0 0 0 -4.6005 -9.1144 -0.4658 N 0 0 0 0 0 0 -4.6657 -8.8915 -1.7909 C 0 0 0 0 0 0 -4.8354 -9.7619 -2.6410 O 0 0 0 0 0 0 -4.5131 -7.4336 -2.2277 C 0 0 0 0 0 0 -3.7239 -6.7350 -1.2692 O 0 0 0 0 0 0 -3.5916 -5.4025 -1.3584 C 0 0 0 0 0 0 -4.1447 -4.7227 -2.2219 O 0 0 0 0 0 0 -2.7237 -4.8424 -0.2852 C 0 0 0 0 0 0 -1.9160 -5.6722 0.5291 C 0 0 0 0 0 0 -1.0987 -5.1096 1.5274 C 0 0 0 0 0 0 -1.0848 -3.7169 1.7264 C 0 0 0 0 0 0 -1.8942 -2.8752 0.9359 C 0 0 0 0 0 0 -2.6998 -3.4448 -0.0788 C 0 0 0 0 0 0 -1.8193 -1.4767 1.1741 N 0 0 0 0 0 0 -2.7522 -0.5382 0.9405 C 0 0 0 0 0 0 -3.8737 -0.7635 0.4947 O 0 0 0 0 0 0 -2.3631 0.8905 1.2943 C 0 0 0 0 0 0 -4.9323 -14.0999 2.8129 Cl 0 0 0 0 0 0 -4.4123 -8.2477 2.2392 H 0 0 0 0 0 0 -3.3730 -9.2160 3.2799 H 0 0 0 0 0 0 -2.7907 -8.7148 1.6956 H 0 0 0 0 0 0 -3.9812 -11.4883 3.4237 H 0 0 0 0 0 0 -5.6984 -13.5975 0.0997 H 0 0 0 0 0 0 -5.5874 -11.5742 -1.2788 H 0 0 0 0 0 0 -4.3917 -8.2862 0.0694 H 0 0 0 0 0 0 -5.5086 -6.9943 -2.3163 H 0 0 0 0 0 0 -4.0391 -7.3919 -3.2100 H 0 0 0 0 0 0 -1.8997 -6.7429 0.3865 H 0 0 0 0 0 0 -0.4772 -5.7471 2.1395 H 0 0 0 0 0 0 -0.4518 -3.3033 2.4980 H 0 0 0 0 0 0 -3.3082 -2.8146 -0.7130 H 0 0 0 0 0 0 -0.9818 -1.1533 1.6297 H 0 0 0 0 0 0 -3.1675 1.5778 1.0299 H 0 0 0 0 0 0 -2.1760 0.9834 2.3639 H 0 0 0 0 0 0 -1.4684 1.1915 0.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03461441 > -18.2051 > 8.26997e-05 > 1 > ZINC03461441-3628 $$$$ ZINC03461499 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.3861 -1.4872 1.0732 C 0 0 0 0 0 0 -0.3734 -0.3664 0.8156 C 0 0 0 0 0 0 -0.7813 0.9313 1.4852 C 0 0 0 0 0 0 -1.5930 1.8588 0.8016 C 0 0 0 0 0 0 -1.9732 3.0628 1.4255 C 0 0 0 0 0 0 -1.5434 3.3540 2.7369 C 0 0 0 0 0 0 -0.7385 2.4185 3.4228 C 0 0 0 0 0 0 -0.3582 1.2146 2.7995 C 0 0 0 0 0 0 -1.9351 4.5075 3.3098 N 0 0 0 0 0 0 -1.3558 5.3860 4.2187 C 0 0 0 0 0 0 -0.1784 5.2016 4.8244 N 0 0 0 0 0 0 0.1385 6.2467 5.6799 N 0 0 0 0 0 0 -0.8064 7.1935 5.6936 C 0 0 0 0 0 0 -2.1818 6.8752 4.6454 S 0 0 0 0 0 0 -0.7459 8.6662 6.6608 S 0 0 0 0 0 0 0.8903 8.4384 7.4456 C 0 0 0 0 0 0 1.3162 9.5653 8.3885 C 0 0 0 0 0 0 2.4483 9.5419 8.8637 O 0 0 0 0 0 0 0.4043 10.5239 8.6294 N 0 0 0 0 0 0 0.4854 11.6870 9.4428 C 0 0 0 0 0 0 -0.5313 12.6535 9.2834 C 0 0 0 0 0 0 -0.5319 13.8285 10.0597 C 0 0 0 0 0 0 0.4834 14.0462 11.0094 C 0 0 0 0 0 0 1.4966 13.0851 11.1828 C 0 0 0 0 0 0 1.4988 11.9093 10.4072 C 0 0 0 0 0 0 -2.3722 -1.2214 0.6912 H 0 0 0 0 0 0 -1.0771 -2.4120 0.5858 H 0 0 0 0 0 0 -1.4850 -1.6890 2.1402 H 0 0 0 0 0 0 0.6115 -0.6642 1.1777 H 0 0 0 0 0 0 -0.2660 -0.2003 -0.2571 H 0 0 0 0 0 0 -1.9277 1.6499 -0.2039 H 0 0 0 0 0 0 -2.5927 3.7594 0.8804 H 0 0 0 0 0 0 -0.4077 2.6097 4.4330 H 0 0 0 0 0 0 0.2582 0.5098 3.3380 H 0 0 0 0 0 0 -2.7548 4.9004 2.8765 H 0 0 0 0 0 0 0.8924 7.5064 8.0119 H 0 0 0 0 0 0 1.6501 8.3415 6.6691 H 0 0 0 0 0 0 -0.4530 10.4010 8.1105 H 0 0 0 0 0 0 -1.3194 12.5053 8.5595 H 0 0 0 0 0 0 -1.3121 14.5638 9.9264 H 0 0 0 0 0 0 0.4846 14.9473 11.6059 H 0 0 0 0 0 0 2.2756 13.2460 11.9138 H 0 0 0 0 0 0 2.2870 11.1917 10.5772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461499 > -12.8132 > 0.000118668 > 1 > ZINC03461499-3629 $$$$ ZINC03461546 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.1713 -11.4528 -2.5524 C 0 0 0 0 0 0 5.5748 -10.2199 -1.8875 C 0 0 0 0 0 0 4.6204 -10.3497 -1.1263 O 0 0 0 0 0 0 6.1417 -9.0455 -2.2114 N 0 0 0 0 0 0 5.8099 -7.7440 -1.7479 C 0 0 0 0 0 0 6.1381 -6.6529 -2.5787 C 0 0 0 0 0 0 5.8545 -5.3369 -2.1703 C 0 0 0 0 0 0 5.2486 -5.0993 -0.9223 C 0 0 0 0 0 0 4.9265 -6.1802 -0.0666 C 0 0 0 0 0 0 5.2175 -7.4981 -0.4863 C 0 0 0 0 0 0 4.2975 -5.9667 1.2672 C 0 0 0 0 0 0 4.1562 -6.8514 2.1105 O 0 0 0 0 0 0 3.8850 -4.7015 1.4487 O 0 0 0 0 0 0 3.2780 -4.3303 2.6832 C 0 0 0 0 0 0 2.7988 -2.8789 2.6074 C 0 0 0 0 0 0 2.6193 -2.2525 3.6486 O 0 0 0 0 0 0 2.5840 -2.3898 1.3719 N 0 0 0 0 0 0 2.1426 -1.1057 0.9517 C 0 0 0 0 0 0 2.0315 0.0157 1.8073 C 0 0 0 0 0 0 1.5954 1.2547 1.3005 C 0 0 0 0 0 0 1.2656 1.4095 -0.0599 C 0 0 0 0 0 0 1.3835 0.2870 -0.9156 C 0 0 0 0 0 0 1.8194 -0.9539 -0.4125 C 0 0 0 0 0 0 0.8495 2.6624 -0.4581 O 0 0 0 0 0 0 0.5132 2.9149 -1.7518 C 0 0 0 0 0 0 1.5603 2.7108 -2.5897 F 0 0 0 0 0 0 -0.5355 2.1542 -2.1540 F 0 0 0 0 0 0 7.2323 -11.5402 -2.3190 H 0 0 0 0 0 0 5.6710 -12.3539 -2.1959 H 0 0 0 0 0 0 6.0482 -11.4024 -3.6341 H 0 0 0 0 0 0 6.8569 -9.0894 -2.9186 H 0 0 0 0 0 0 6.6024 -6.8150 -3.5405 H 0 0 0 0 0 0 6.1053 -4.5071 -2.8154 H 0 0 0 0 0 0 5.0503 -4.0788 -0.6283 H 0 0 0 0 0 0 4.9819 -8.3189 0.1771 H 0 0 0 0 0 0 3.9918 -4.4332 3.5027 H 0 0 0 0 0 0 2.4201 -4.9679 2.9044 H 0 0 0 0 0 0 2.7608 -3.0627 0.6415 H 0 0 0 0 0 0 2.2781 -0.0401 2.8564 H 0 0 0 0 0 0 1.5141 2.1009 1.9667 H 0 0 0 0 0 0 1.1441 0.3531 -1.9660 H 0 0 0 0 0 0 1.8973 -1.7902 -1.0917 H 0 0 0 0 0 0 0.2177 3.9595 -1.8382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461546 > -18.104 > 6.85978e-05 > 1 > ZINC03461546-3630 $$$$ ZINC03461547 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -12.8497 0.7567 -1.3497 C 0 0 0 0 0 0 -11.4566 0.4964 -0.7936 C 0 0 0 0 0 0 -11.1593 0.9357 0.3135 O 0 0 0 0 0 0 -10.6257 -0.1964 -1.5907 N 0 0 0 0 0 0 -9.2851 -0.5947 -1.3400 C 0 0 0 0 0 0 -8.4518 -0.8171 -2.4557 C 0 0 0 0 0 0 -7.1194 -1.2321 -2.2777 C 0 0 0 0 0 0 -6.6114 -1.4384 -0.9815 C 0 0 0 0 0 0 -7.4376 -1.2380 0.1514 C 0 0 0 0 0 0 -8.7744 -0.8214 -0.0395 C 0 0 0 0 0 0 -6.9370 -1.4594 1.5380 C 0 0 0 0 0 0 -7.6478 -1.4375 2.5419 O 0 0 0 0 0 0 -5.6151 -1.6726 1.5744 O 0 0 0 0 0 0 -4.9571 -1.8944 2.8187 C 0 0 0 0 0 0 -3.4451 -1.9539 2.5841 C 0 0 0 0 0 0 -2.7206 -2.4873 3.4205 O 0 0 0 0 0 0 -3.0120 -1.3890 1.4458 N 0 0 0 0 0 0 -1.7189 -1.2989 0.8735 C 0 0 0 0 0 0 -0.5280 -1.6988 1.5247 C 0 0 0 0 0 0 0.7102 -1.5680 0.8698 C 0 0 0 0 0 0 0.7650 -1.0381 -0.4318 C 0 0 0 0 0 0 -0.4178 -0.6356 -1.0806 C 0 0 0 0 0 0 -1.6722 -0.7605 -0.4321 C 0 0 0 0 0 0 -2.8847 -0.3903 -0.9870 O 0 0 0 0 0 0 -2.9502 0.1559 -2.2308 C 0 0 0 0 0 0 -2.2492 1.3139 -2.3069 F 0 0 0 0 0 0 -2.5014 -0.7051 -3.1773 F 0 0 0 0 0 0 -13.3504 -0.1818 -1.5872 H 0 0 0 0 0 0 -13.4565 1.2877 -0.6155 H 0 0 0 0 0 0 -12.7950 1.3683 -2.2501 H 0 0 0 0 0 0 -10.9826 -0.4112 -2.5072 H 0 0 0 0 0 0 -8.8240 -0.6638 -3.4582 H 0 0 0 0 0 0 -6.4873 -1.3976 -3.1382 H 0 0 0 0 0 0 -5.5871 -1.7656 -0.8731 H 0 0 0 0 0 0 -9.4043 -0.6818 0.8283 H 0 0 0 0 0 0 -5.2945 -2.8313 3.2653 H 0 0 0 0 0 0 -5.1695 -1.0889 3.5242 H 0 0 0 0 0 0 -3.7452 -1.0129 0.8611 H 0 0 0 0 0 0 -0.5371 -2.1057 2.5244 H 0 0 0 0 0 0 1.6181 -1.8751 1.3694 H 0 0 0 0 0 0 1.7165 -0.9381 -0.9343 H 0 0 0 0 0 0 -0.3360 -0.2321 -2.0783 H 0 0 0 0 0 0 -3.9912 0.3832 -2.4569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461547 > -27.0396 > 0.000123812 > 1 > ZINC03461547-3631 $$$$ ZINC03461575 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1842 -0.9160 0.3051 C 0 0 0 0 0 0 0.1457 0.5696 0.1261 C 0 0 0 0 0 0 -0.4387 1.4182 1.2384 C 0 0 0 0 0 0 -1.7356 1.9561 1.1148 C 0 0 0 0 0 0 -2.2785 2.7417 2.1499 C 0 0 0 0 0 0 -1.5300 3.0009 3.3169 C 0 0 0 0 0 0 -0.2350 2.4526 3.4421 C 0 0 0 0 0 0 0.3082 1.6670 2.4075 C 0 0 0 0 0 0 -2.0822 3.7448 4.2932 N 0 0 0 0 0 0 -1.5846 4.6539 5.2201 C 0 0 0 0 0 0 -0.2910 4.9449 5.3943 N 0 0 0 0 0 0 -0.0981 5.8907 6.3904 N 0 0 0 0 0 0 -1.2537 6.2999 6.9256 C 0 0 0 0 0 0 -2.6889 5.5289 6.2674 S 0 0 0 0 0 0 -1.3856 7.5191 8.1866 S 0 0 0 0 0 0 -0.2401 8.7665 7.5099 C 0 0 0 0 0 0 -0.8755 9.4840 6.4042 N 0 0 0 0 0 0 -1.5552 10.6407 6.5785 C 0 0 0 0 0 0 -1.6795 11.2012 7.6682 O 0 0 0 0 0 0 -2.1682 11.2196 5.3415 C 0 0 0 0 0 0 -2.9396 12.4017 5.3850 C 0 0 0 0 0 0 -3.5023 12.9201 4.2017 C 0 0 0 0 0 0 -3.2952 12.2596 2.9746 C 0 0 0 0 0 0 -2.5256 11.0803 2.9291 C 0 0 0 0 0 0 -1.9628 10.5610 4.1125 C 0 0 0 0 0 0 -1.1924 9.3783 4.0523 N 0 0 0 0 0 0 -0.7012 8.9067 5.1085 N 0 0 0 0 0 0 0.2135 -1.2956 1.2467 H 0 0 0 0 0 0 -1.2619 -1.0818 0.3072 H 0 0 0 0 0 0 0.2437 -1.5109 -0.5019 H 0 0 0 0 0 0 1.2271 0.7099 0.0966 H 0 0 0 0 0 0 -0.2334 0.9227 -0.8338 H 0 0 0 0 0 0 -2.3194 1.7673 0.2259 H 0 0 0 0 0 0 -3.2729 3.1457 2.0313 H 0 0 0 0 0 0 0.3533 2.6232 4.3316 H 0 0 0 0 0 0 1.3004 1.2549 2.5192 H 0 0 0 0 0 0 -3.0878 3.7714 4.2442 H 0 0 0 0 0 0 0.0369 9.4531 8.3115 H 0 0 0 0 0 0 0.6900 8.3001 7.1835 H 0 0 0 0 0 0 -3.0991 12.9100 6.3261 H 0 0 0 0 0 0 -4.0922 13.8250 4.2365 H 0 0 0 0 0 0 -3.7263 12.6581 2.0676 H 0 0 0 0 0 0 -2.3674 10.5764 1.9864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03461575 > 7.72915 > 7.31734e-05 > 1 > ZINC03461575-3632 $$$$ ZINC03461712 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3180 1.1695 0.1417 C 0 0 0 0 0 0 -2.6333 -0.3038 -0.0774 C 0 0 0 0 0 0 -3.6337 -0.6162 -0.7167 O 0 0 0 0 0 0 -1.7787 -1.1771 0.4818 N 0 0 0 0 0 0 -1.8101 -2.5969 0.4388 C 0 0 0 0 0 0 -1.1837 -3.2955 1.4914 C 0 0 0 0 0 0 -1.1626 -4.7022 1.4986 C 0 0 0 0 0 0 -1.7596 -5.4233 0.4474 C 0 0 0 0 0 0 -2.3786 -4.7400 -0.6269 C 0 0 0 0 0 0 -2.3923 -3.3269 -0.6248 C 0 0 0 0 0 0 -3.0078 -5.4691 -1.7637 C 0 0 0 0 0 0 -3.3953 -4.9272 -2.7982 O 0 0 0 0 0 0 -3.1231 -6.7871 -1.5332 O 0 0 0 0 0 0 -3.6864 -7.6292 -2.5347 C 0 0 0 0 0 0 -3.8265 -9.0508 -1.9876 C 0 0 0 0 0 0 -3.8040 -10.0001 -2.7667 O 0 0 0 0 0 0 -3.9688 -9.1586 -0.6536 N 0 0 0 0 0 0 -4.1164 -10.3129 0.1621 C 0 0 0 0 0 0 -3.9413 -10.1432 1.5528 C 0 0 0 0 0 0 -4.0823 -11.2360 2.4301 C 0 0 0 0 0 0 -4.4063 -12.5082 1.9252 C 0 0 0 0 0 0 -4.5928 -12.6863 0.5426 C 0 0 0 0 0 0 -4.4526 -11.5955 -0.3374 C 0 0 0 0 0 0 -4.5966 -13.9823 3.1117 Br 0 0 0 0 0 0 -3.0432 1.7931 -0.3822 H 0 0 0 0 0 0 -2.3614 1.4174 1.2020 H 0 0 0 0 0 0 -1.3260 1.4112 -0.2396 H 0 0 0 0 0 0 -1.0557 -0.7717 1.0532 H 0 0 0 0 0 0 -0.7212 -2.7597 2.3075 H 0 0 0 0 0 0 -0.6840 -5.2291 2.3114 H 0 0 0 0 0 0 -1.7208 -6.5027 0.4711 H 0 0 0 0 0 0 -2.8543 -2.8099 -1.4548 H 0 0 0 0 0 0 -4.6740 -7.2746 -2.8357 H 0 0 0 0 0 0 -3.0500 -7.6411 -3.4215 H 0 0 0 0 0 0 -3.9037 -8.2742 -0.1725 H 0 0 0 0 0 0 -3.6926 -9.1749 1.9622 H 0 0 0 0 0 0 -3.9431 -11.1020 3.4927 H 0 0 0 0 0 0 -4.8465 -13.6624 0.1563 H 0 0 0 0 0 0 -4.6149 -11.7713 -1.3901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03461712 > -16.1059 > 0.000138112 > 1 > ZINC03461712-3633 $$$$ ZINC03461768 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1081 8.6907 -3.3852 C 0 0 0 0 0 0 -4.3799 7.4023 -2.6370 C 0 0 0 0 0 0 -4.4336 7.3981 -1.2298 C 0 0 0 0 0 0 -4.6771 6.1994 -0.5323 C 0 0 0 0 0 0 -4.8680 4.9817 -1.2313 C 0 0 0 0 0 0 -4.8105 5.0005 -2.6449 C 0 0 0 0 0 0 -4.5673 6.1985 -3.3428 C 0 0 0 0 0 0 -5.1434 3.6601 -0.4943 C 0 0 1 0 0 0 -3.9605 2.7012 -0.6473 C 0 0 0 0 0 0 -3.6631 2.1147 -1.6900 O 0 0 0 0 0 0 -3.3623 2.5636 0.5366 N 0 0 0 0 0 0 -4.0559 3.1781 1.5007 C 0 0 0 0 0 0 -3.8146 3.1537 2.7040 O 0 0 0 0 0 0 -5.1104 3.7836 0.9519 N 0 0 0 0 0 0 -2.2338 1.6652 0.7853 C 0 0 0 0 0 0 -0.9022 2.4094 0.6522 C 0 0 0 0 0 0 -0.8860 3.6380 0.5971 O 0 0 0 0 0 0 0.1898 1.6308 0.6124 N 0 0 0 0 0 0 1.5651 1.9708 0.4938 C 0 0 0 0 0 0 2.0572 3.2917 0.3503 C 0 0 0 0 0 0 3.4400 3.5236 0.2380 C 0 0 0 0 0 0 4.3386 2.4434 0.2671 C 0 0 0 0 0 0 3.8576 1.1284 0.4074 C 0 0 0 0 0 0 2.4665 0.8816 0.5212 C 0 0 0 0 0 0 1.9188 -0.3788 0.6604 O 0 0 0 0 0 0 2.7974 -1.4949 0.6859 C 0 0 0 0 0 0 4.0378 5.1320 0.0638 Cl 0 0 0 0 0 0 -6.4698 3.0108 -0.9375 C 0 0 0 0 0 0 -3.0346 8.8290 -3.5155 H 0 0 0 0 0 0 -4.5752 8.6756 -4.3703 H 0 0 0 0 0 0 -4.5019 9.5485 -2.8394 H 0 0 0 0 0 0 -4.2822 8.3143 -0.6772 H 0 0 0 0 0 0 -4.7040 6.2379 0.5461 H 0 0 0 0 0 0 -4.9394 4.0866 -3.2072 H 0 0 0 0 0 0 -4.5189 6.1858 -4.4222 H 0 0 0 0 0 0 -5.7741 4.3225 1.4819 H 0 0 0 0 0 0 -2.2540 0.8270 0.0867 H 0 0 0 0 0 0 -2.2976 1.2366 1.7868 H 0 0 0 0 0 0 0.0323 0.6361 0.6776 H 0 0 0 0 0 0 1.4007 4.1470 0.3212 H 0 0 0 0 0 0 5.3996 2.6269 0.1804 H 0 0 0 0 0 0 4.5796 0.3271 0.4243 H 0 0 0 0 0 0 3.3647 -1.5777 -0.2423 H 0 0 0 0 0 0 3.4877 -1.4403 1.5288 H 0 0 0 0 0 0 2.2149 -2.4094 0.7973 H 0 0 0 0 0 0 -6.6535 2.0726 -0.4124 H 0 0 0 0 0 0 -7.3141 3.6725 -0.7440 H 0 0 0 0 0 0 -6.4684 2.7841 -2.0040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03461768 > 8_S_14_9_5_28 > -38.6192 > 0.000120775 > 1 > 8_S_14_9_5_28 > 8_S_14_9_5_28 > ZINC03461768-3634 $$$$ ZINC03461772 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.2360 0.3447 2.5333 C 0 0 0 0 0 0 9.0041 1.1237 2.1216 C 0 0 0 0 0 0 8.7926 1.4540 0.7691 C 0 0 0 0 0 0 7.6482 2.1796 0.3862 C 0 0 0 0 0 0 6.6928 2.5872 1.3506 C 0 0 0 0 0 0 6.9217 2.2533 2.7063 C 0 0 0 0 0 0 8.0651 1.5273 3.0899 C 0 0 0 0 0 0 5.4394 3.3907 0.9599 C 0 0 2 0 0 0 4.1700 2.5614 1.1753 C 0 0 0 0 0 0 3.7804 2.1417 2.2667 O 0 0 0 0 0 0 3.5728 2.3761 -0.0024 N 0 0 0 0 0 0 4.2775 2.9257 -0.9960 C 0 0 0 0 0 0 4.0322 2.8463 -2.1962 O 0 0 0 0 0 0 5.3091 3.5895 -0.4728 N 0 0 0 0 0 0 2.3912 1.5362 -0.2005 C 0 0 0 0 0 0 1.1072 2.3691 -0.1346 C 0 0 0 0 0 0 1.1691 3.5877 0.0263 O 0 0 0 0 0 0 -0.0334 1.6744 -0.2631 N 0 0 0 0 0 0 -1.3876 2.1068 -0.2504 C 0 0 0 0 0 0 -1.7997 3.4550 -0.1094 C 0 0 0 0 0 0 -3.1681 3.7807 -0.1096 C 0 0 0 0 0 0 -4.1318 2.7676 -0.2506 C 0 0 0 0 0 0 -3.7305 1.4262 -0.3922 C 0 0 0 0 0 0 -2.3547 1.0853 -0.3934 C 0 0 0 0 0 0 -1.8834 -0.2062 -0.5282 O 0 0 0 0 0 0 -2.8298 -1.2565 -0.6677 C 0 0 0 0 0 0 -3.6680 5.4224 0.0623 Cl 0 0 0 0 0 0 5.3634 4.7448 1.6919 C 0 0 0 0 0 0 11.0490 1.0288 2.7773 H 0 0 0 0 0 0 10.0314 -0.2726 3.4085 H 0 0 0 0 0 0 10.5686 -0.3126 1.7294 H 0 0 0 0 0 0 9.5085 1.1525 0.0179 H 0 0 0 0 0 0 7.5241 2.4116 -0.6607 H 0 0 0 0 0 0 6.2101 2.5449 3.4660 H 0 0 0 0 0 0 8.2149 1.2815 4.1315 H 0 0 0 0 0 0 5.9816 4.0891 -1.0295 H 0 0 0 0 0 0 2.3504 0.7526 0.5579 H 0 0 0 0 0 0 2.4405 1.0325 -1.1673 H 0 0 0 0 0 0 0.0623 0.6769 -0.3834 H 0 0 0 0 0 0 -1.0918 4.2613 0.0003 H 0 0 0 0 0 0 -5.1814 3.0229 -0.2502 H 0 0 0 0 0 0 -4.5008 0.6785 -0.4983 H 0 0 0 0 0 0 -3.4812 -1.3255 0.2047 H 0 0 0 0 0 0 -3.4375 -1.1297 -1.5647 H 0 0 0 0 0 0 -2.3028 -2.2061 -0.7597 H 0 0 0 0 0 0 5.3311 4.6143 2.7739 H 0 0 0 0 0 0 6.2282 5.3666 1.4608 H 0 0 0 0 0 0 4.4675 5.3014 1.4118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03461772 > 8_R_14_9_5_28 > -39.1033 > 0.000131268 > 1 > 8_R_14_9_5_28 > 8_R_14_9_5_28 > ZINC03461772-3635 $$$$ ZINC03461782 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.6804 3.8164 -1.5504 C 0 0 0 0 0 0 0.8490 2.5131 -0.7729 C 0 0 0 0 0 0 0.4369 2.4324 0.5849 C 0 0 0 0 0 0 0.5990 1.2142 1.2890 C 0 0 0 0 0 0 1.1686 0.0942 0.6586 C 0 0 0 0 0 0 1.5708 0.1739 -0.6849 C 0 0 0 0 0 0 1.4095 1.3723 -1.4034 C 0 0 0 0 0 0 1.8981 1.3984 -3.0617 Cl 0 0 0 0 0 0 -0.1642 3.5826 1.1707 N 0 0 0 0 0 0 -0.4236 3.8878 2.4553 C 0 0 0 0 0 0 -0.1593 3.1666 3.4136 O 0 0 0 0 0 0 -1.0752 5.2515 2.7023 C 0 0 0 0 0 0 -1.5181 5.8061 1.4656 O 0 0 0 0 0 0 -2.0107 7.0543 1.4334 C 0 0 0 0 0 0 -2.0974 7.7737 2.4275 O 0 0 0 0 0 0 -2.4215 7.4710 0.0630 C 0 0 0 0 0 0 -2.4992 6.5469 -1.0069 C 0 0 0 0 0 0 -2.9002 6.9733 -2.2869 C 0 0 0 0 0 0 -3.2212 8.3243 -2.5126 C 0 0 0 0 0 0 -3.1353 9.2630 -1.4638 C 0 0 0 0 0 0 -2.7485 8.8251 -0.1746 C 0 0 0 0 0 0 -3.4920 10.6072 -1.7547 N 0 0 0 0 0 0 -3.0926 11.7322 -1.1379 C 0 0 0 0 0 0 -2.2978 11.7731 -0.2032 O 0 0 0 0 0 0 -3.6679 13.0314 -1.6848 C 0 0 0 0 0 0 -0.3438 3.9073 -1.9121 H 0 0 0 0 0 0 0.9103 4.6838 -0.9318 H 0 0 0 0 0 0 1.3463 3.8787 -2.4097 H 0 0 0 0 0 0 0.2848 1.1055 2.3161 H 0 0 0 0 0 0 1.2886 -0.8291 1.2063 H 0 0 0 0 0 0 2.0005 -0.6897 -1.1713 H 0 0 0 0 0 0 -0.4170 4.3219 0.5334 H 0 0 0 0 0 0 -1.9164 5.1308 3.3871 H 0 0 0 0 0 0 -0.3426 5.9029 3.1828 H 0 0 0 0 0 0 -2.2690 5.5022 -0.8579 H 0 0 0 0 0 0 -2.9653 6.2620 -3.0977 H 0 0 0 0 0 0 -3.5258 8.6327 -3.5021 H 0 0 0 0 0 0 -2.7005 9.5237 0.6494 H 0 0 0 0 0 0 -4.0753 10.7403 -2.5644 H 0 0 0 0 0 0 -4.7569 13.0176 -1.6424 H 0 0 0 0 0 0 -3.3169 13.8783 -1.0941 H 0 0 0 0 0 0 -3.3542 13.1851 -2.7171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03461782 > -13.0721 > 8.01712e-05 > 1 > ZINC03461782-3636 $$$$ ZINC03461807 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.1908 -8.9827 -3.7902 C 0 0 0 0 0 0 -1.5648 -10.2413 -4.3694 C 0 0 0 0 0 0 -2.3427 -11.4157 -4.4538 C 0 0 0 0 0 0 -1.7932 -12.5969 -4.9846 C 0 0 0 0 0 0 -0.4629 -12.6098 -5.4385 C 0 0 0 0 0 0 0.3203 -11.4432 -5.3579 C 0 0 0 0 0 0 -0.2188 -10.2502 -4.8153 C 0 0 0 0 0 0 0.5175 -9.0360 -4.7238 N 0 0 0 0 0 0 1.8428 -8.8127 -4.7818 C 0 0 0 0 0 0 2.6927 -9.6838 -4.9475 O 0 0 0 0 0 0 2.2791 -7.3553 -4.6247 C 0 0 0 0 0 0 1.3208 -6.6604 -3.8321 O 0 0 0 0 0 0 1.4080 -5.3282 -3.6962 C 0 0 0 0 0 0 2.2689 -4.6452 -4.2493 O 0 0 0 0 0 0 0.3358 -4.7727 -2.8239 C 0 0 0 0 0 0 -0.4752 -5.6063 -2.0169 C 0 0 0 0 0 0 -1.4721 -5.0479 -1.1951 C 0 0 0 0 0 0 -1.6731 -3.6555 -1.1760 C 0 0 0 0 0 0 -0.8860 -2.8101 -1.9848 C 0 0 0 0 0 0 0.1273 -3.3755 -2.7950 C 0 0 0 0 0 0 -1.1258 -1.4122 -1.9048 N 0 0 0 0 0 0 -0.8985 -0.4711 -2.8367 C 0 0 0 0 0 0 -0.4591 -0.6934 -3.9613 O 0 0 0 0 0 0 -1.2514 0.9563 -2.4421 C 0 0 0 0 0 0 0.2044 -14.0564 -6.1000 Cl 0 0 0 0 0 0 -2.1907 -8.1788 -4.5268 H 0 0 0 0 0 0 -3.2241 -9.1550 -3.4877 H 0 0 0 0 0 0 -1.6386 -8.6526 -2.9099 H 0 0 0 0 0 0 -3.3677 -11.4199 -4.1125 H 0 0 0 0 0 0 -2.3913 -13.4942 -5.0486 H 0 0 0 0 0 0 1.3326 -11.4910 -5.7287 H 0 0 0 0 0 0 -0.0196 -8.2090 -4.5147 H 0 0 0 0 0 0 2.3667 -6.9126 -5.6188 H 0 0 0 0 0 0 3.2618 -7.3147 -4.1515 H 0 0 0 0 0 0 -0.3308 -6.6769 -2.0045 H 0 0 0 0 0 0 -2.0815 -5.6884 -0.5740 H 0 0 0 0 0 0 -2.4435 -3.2451 -0.5395 H 0 0 0 0 0 0 0.7589 -2.7422 -3.4030 H 0 0 0 0 0 0 -1.5771 -1.0915 -1.0639 H 0 0 0 0 0 0 -2.3200 1.0477 -2.2488 H 0 0 0 0 0 0 -0.7018 1.2555 -1.5497 H 0 0 0 0 0 0 -0.9920 1.6458 -3.2463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03461807 > -15.4585 > 9.91322e-05 > 1 > ZINC03461807-3637 $$$$ ZINC03461818 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.7262 -0.2723 1.6934 C 0 0 0 0 0 0 -3.3842 -1.6426 1.1247 C 0 0 0 0 0 0 -4.1620 -2.5763 1.3004 O 0 0 0 0 0 0 -2.2135 -1.7294 0.4699 N 0 0 0 0 0 0 -1.6261 -2.8574 -0.1652 C 0 0 0 0 0 0 -0.2308 -2.8343 -0.3685 C 0 0 0 0 0 0 0.4149 -3.9117 -1.0025 C 0 0 0 0 0 0 -0.3304 -5.0194 -1.4478 C 0 0 0 0 0 0 -1.7336 -5.0543 -1.2688 C 0 0 0 0 0 0 -2.3721 -3.9660 -0.6320 C 0 0 0 0 0 0 -2.5567 -6.2072 -1.7282 C 0 0 0 0 0 0 -3.7847 -6.2593 -1.6237 O 0 0 0 0 0 0 -1.8225 -7.2072 -2.2604 O 0 0 0 0 0 0 -2.4345 -8.4117 -2.7249 C 0 0 0 0 0 0 -2.7840 -9.3490 -1.5574 C 0 0 0 0 0 0 -2.1080 -10.3591 -1.3763 O 0 0 0 0 0 0 -3.8316 -8.9916 -0.7938 N 0 0 0 0 0 0 -4.3709 -9.6293 0.3553 C 0 0 0 0 0 0 -5.1500 -8.8363 1.2252 C 0 0 0 0 0 0 -5.7317 -9.3999 2.3773 C 0 0 0 0 0 0 -5.5460 -10.7656 2.6640 C 0 0 0 0 0 0 -4.7817 -11.5676 1.7964 C 0 0 0 0 0 0 -4.1981 -11.0053 0.6445 C 0 0 0 0 0 0 -4.5455 -13.4163 2.1788 Br 0 0 0 0 0 0 -4.7053 -0.2954 2.1731 H 0 0 0 0 0 0 -2.9905 0.0275 2.4395 H 0 0 0 0 0 0 -3.7548 0.4763 0.9018 H 0 0 0 0 0 0 -1.6513 -0.8942 0.4797 H 0 0 0 0 0 0 0.3604 -1.9957 -0.0308 H 0 0 0 0 0 0 1.4857 -3.8905 -1.1455 H 0 0 0 0 0 0 0.1889 -5.8366 -1.9286 H 0 0 0 0 0 0 -3.4455 -3.9943 -0.5103 H 0 0 0 0 0 0 -3.3227 -8.2068 -3.3255 H 0 0 0 0 0 0 -1.7288 -8.9181 -3.3841 H 0 0 0 0 0 0 -4.2173 -8.0805 -1.0177 H 0 0 0 0 0 0 -5.3015 -7.7850 1.0211 H 0 0 0 0 0 0 -6.3204 -8.7838 3.0415 H 0 0 0 0 0 0 -5.9908 -11.2023 3.5462 H 0 0 0 0 0 0 -3.6278 -11.6523 -0.0047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC03461818 > -14.4836 > 0.000155029 > 1 > ZINC03461818-3638 $$$$ ZINC03461826 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.5368 -11.6042 3.6646 C 0 0 0 0 0 0 -4.5247 -11.6241 2.1473 C 0 0 0 0 0 0 -4.4968 -10.4112 1.4269 C 0 0 0 0 0 0 -4.4918 -10.4079 0.0152 C 0 0 0 0 0 0 -4.5016 -11.6440 -0.6750 C 0 0 0 0 0 0 -4.5291 -12.8552 0.0418 C 0 0 0 0 0 0 -4.5420 -12.8507 1.4482 C 0 0 0 0 0 0 -4.5775 -14.5097 2.3836 Br 0 0 0 0 0 0 -4.4506 -9.1406 -0.6267 N 0 0 0 0 0 0 -4.6463 -8.8104 -1.9167 C 0 0 0 0 0 0 -4.9299 -9.6079 -2.8068 O 0 0 0 0 0 0 -4.5271 -7.3231 -2.2569 C 0 0 0 0 0 0 -3.7325 -6.6676 -1.2725 O 0 0 0 0 0 0 -3.5812 -5.3342 -1.3230 C 0 0 0 0 0 0 -4.1217 -4.6239 -2.1699 O 0 0 0 0 0 0 -2.7048 -4.8140 -0.2361 C 0 0 0 0 0 0 -1.9420 -5.6779 0.5861 C 0 0 0 0 0 0 -1.1137 -5.1512 1.5949 C 0 0 0 0 0 0 -1.0441 -3.7607 1.7972 C 0 0 0 0 0 0 -1.8090 -2.8847 0.9998 C 0 0 0 0 0 0 -2.6261 -3.4188 -0.0250 C 0 0 0 0 0 0 -1.6782 -1.4911 1.2427 N 0 0 0 0 0 0 -2.5639 -0.5116 0.9943 C 0 0 0 0 0 0 -3.6854 -0.6852 0.5261 O 0 0 0 0 0 0 -2.1184 0.8976 1.3600 C 0 0 0 0 0 0 -5.4324 -12.0991 4.0418 H 0 0 0 0 0 0 -3.6653 -12.1294 4.0568 H 0 0 0 0 0 0 -4.5231 -10.5868 4.0553 H 0 0 0 0 0 0 -4.4849 -9.4765 1.9684 H 0 0 0 0 0 0 -4.4823 -11.6953 -1.7529 H 0 0 0 0 0 0 -4.5384 -13.7949 -0.4903 H 0 0 0 0 0 0 -4.2624 -8.3454 -0.0354 H 0 0 0 0 0 0 -5.5307 -6.8956 -2.2983 H 0 0 0 0 0 0 -4.0750 -7.2124 -3.2442 H 0 0 0 0 0 0 -1.9698 -6.7486 0.4445 H 0 0 0 0 0 0 -0.5274 -5.8153 2.2135 H 0 0 0 0 0 0 -0.4035 -3.3754 2.5772 H 0 0 0 0 0 0 -3.2004 -2.7627 -0.6646 H 0 0 0 0 0 0 -0.8359 -1.2055 1.7146 H 0 0 0 0 0 0 -2.8864 1.6206 1.0830 H 0 0 0 0 0 0 -1.9474 0.9793 2.4332 H 0 0 0 0 0 0 -1.2012 1.1597 0.8329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03461826 > -15.5663 > 8.29885e-05 > 1 > ZINC03461826-3639 $$$$ ZINC03461991 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.5648 0.7667 -0.4940 C 0 0 0 0 0 0 -2.8796 -0.6455 -0.0199 C 0 0 0 0 0 0 -3.6155 -0.8032 0.9498 O 0 0 0 0 0 0 -2.3282 -1.6408 -0.7348 N 0 0 0 0 0 0 -2.4309 -3.0434 -0.5319 C 0 0 0 0 0 0 -2.2224 -3.8786 -1.6489 C 0 0 0 0 0 0 -2.2887 -5.2772 -1.5140 C 0 0 0 0 0 0 -2.5530 -5.8536 -0.2579 C 0 0 0 0 0 0 -2.7507 -5.0339 0.8789 C 0 0 0 0 0 0 -2.6818 -3.6297 0.7319 C 0 0 0 0 0 0 -3.0233 -5.6107 2.2260 C 0 0 0 0 0 0 -3.0765 -4.9451 3.2600 O 0 0 0 0 0 0 -3.2136 -6.9395 2.1949 O 0 0 0 0 0 0 -3.4781 -7.6409 3.4067 C 0 0 0 0 0 0 -3.7468 -9.1178 3.1068 C 0 0 0 0 0 0 -3.6510 -9.9403 4.0145 O 0 0 0 0 0 0 -4.0856 -9.4136 1.8409 N 0 0 0 0 0 0 -4.3902 -10.6540 1.2166 C 0 0 0 0 0 0 -4.5170 -11.8803 1.9142 C 0 0 0 0 0 0 -4.8270 -13.0648 1.2195 C 0 0 0 0 0 0 -5.0140 -13.0382 -0.1743 C 0 0 0 0 0 0 -4.8950 -11.8240 -0.8757 C 0 0 0 0 0 0 -4.5883 -10.6321 -0.1856 C 0 0 0 0 0 0 -4.4373 -9.0958 -1.0674 S 0 0 0 0 0 0 -5.3009 -9.2666 -2.6536 C 0 0 0 0 0 0 -3.0239 1.4995 0.1704 H 0 0 0 0 0 0 -1.4888 0.9401 -0.4971 H 0 0 0 0 0 0 -2.9541 0.9294 -1.4988 H 0 0 0 0 0 0 -1.8203 -1.3546 -1.5554 H 0 0 0 0 0 0 -2.0190 -3.4552 -2.6215 H 0 0 0 0 0 0 -2.1357 -5.9120 -2.3748 H 0 0 0 0 0 0 -2.5920 -6.9305 -0.1817 H 0 0 0 0 0 0 -2.8203 -3.0089 1.6062 H 0 0 0 0 0 0 -2.6268 -7.5607 4.0852 H 0 0 0 0 0 0 -4.3508 -7.2253 3.9138 H 0 0 0 0 0 0 -4.0859 -8.6214 1.2116 H 0 0 0 0 0 0 -4.3847 -11.9428 2.9832 H 0 0 0 0 0 0 -4.9197 -13.9954 1.7610 H 0 0 0 0 0 0 -5.2483 -13.9497 -0.7054 H 0 0 0 0 0 0 -5.0360 -11.8255 -1.9446 H 0 0 0 0 0 0 -6.3235 -9.6112 -2.4982 H 0 0 0 0 0 0 -5.3376 -8.3031 -3.1622 H 0 0 0 0 0 0 -4.7835 -9.9725 -3.3033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461991 > -20.6406 > 0.000143123 > 1 > ZINC03461991-3640 $$$$ ZINC03461999 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.0131 -0.1184 -1.3904 C 0 0 0 0 0 0 1.6711 0.1319 -0.7332 C 0 0 0 0 0 0 1.5792 0.2431 0.6684 C 0 0 0 0 0 0 0.3340 0.4786 1.2830 C 0 0 0 0 0 0 -0.8388 0.6020 0.4986 C 0 0 0 0 0 0 -0.7379 0.4994 -0.9067 C 0 0 0 0 0 0 0.5083 0.2642 -1.5182 C 0 0 0 0 0 0 -2.2916 0.6777 -1.9976 Br 0 0 0 0 0 0 -2.1330 0.8496 1.0324 N 0 0 0 0 0 0 -2.5817 0.7980 2.2979 C 0 0 0 0 0 0 -1.8861 0.5240 3.2725 O 0 0 0 0 0 0 -4.0649 1.1146 2.5033 C 0 0 0 0 0 0 -4.7754 0.9147 1.2847 O 0 0 0 0 0 0 -6.0848 1.2100 1.2270 C 0 0 0 0 0 0 -6.7162 1.6673 2.1793 O 0 0 0 0 0 0 -6.6807 0.9357 -0.1110 C 0 0 0 0 0 0 -5.9640 0.2504 -1.1207 C 0 0 0 0 0 0 -6.5581 0.0026 -2.3719 C 0 0 0 0 0 0 -7.8709 0.4379 -2.6284 C 0 0 0 0 0 0 -8.5981 1.1334 -1.6404 C 0 0 0 0 0 0 -8.0000 1.3668 -0.3787 C 0 0 0 0 0 0 -9.9259 1.5260 -1.9601 N 0 0 0 0 0 0 -10.6611 2.5178 -1.4294 C 0 0 0 0 0 0 -10.2702 3.2940 -0.5625 O 0 0 0 0 0 0 -12.0681 2.6748 -1.9897 C 0 0 0 0 0 0 2.8935 -0.6415 -2.3397 H 0 0 0 0 0 0 3.5217 0.8271 -1.5811 H 0 0 0 0 0 0 3.6516 -0.7282 -0.7503 H 0 0 0 0 0 0 2.4640 0.1510 1.2826 H 0 0 0 0 0 0 0.3096 0.5658 2.3584 H 0 0 0 0 0 0 0.5637 0.1880 -2.5941 H 0 0 0 0 0 0 -2.8515 1.0373 0.3462 H 0 0 0 0 0 0 -4.4662 0.4691 3.2869 H 0 0 0 0 0 0 -4.1555 2.1483 2.8421 H 0 0 0 0 0 0 -4.9576 -0.1016 -0.9477 H 0 0 0 0 0 0 -6.0039 -0.5233 -3.1360 H 0 0 0 0 0 0 -8.3088 0.2393 -3.5957 H 0 0 0 0 0 0 -8.5473 1.8771 0.4016 H 0 0 0 0 0 0 -10.3548 1.0311 -2.7245 H 0 0 0 0 0 0 -12.6385 1.7552 -1.8595 H 0 0 0 0 0 0 -12.5945 3.4762 -1.4702 H 0 0 0 0 0 0 -12.0327 2.9242 -3.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03461999 > -18.8233 > 7.28059e-05 > 1 > ZINC03461999-3641 $$$$ ZINC03462032 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.9795 0.8758 -2.2496 C 0 0 0 0 0 0 -0.6163 -0.5130 -2.7567 C 0 0 0 0 0 0 0.1855 -0.6251 -3.6794 O 0 0 0 0 0 0 -1.2368 -1.5399 -2.1514 N 0 0 0 0 0 0 -1.0960 -2.9320 -2.3986 C 0 0 0 0 0 0 -2.1758 -3.7679 -2.0467 C 0 0 0 0 0 0 -2.0944 -5.1580 -2.2464 C 0 0 0 0 0 0 -0.9274 -5.7266 -2.7897 C 0 0 0 0 0 0 0.1753 -4.9067 -3.1329 C 0 0 0 0 0 0 0.0816 -3.5112 -2.9291 C 0 0 0 0 0 0 1.4332 -5.4743 -3.6975 C 0 0 0 0 0 0 2.4485 -4.8154 -3.9189 O 0 0 0 0 0 0 1.3395 -6.7887 -3.9450 O 0 0 0 0 0 0 2.4540 -7.4916 -4.4888 C 0 0 0 0 0 0 2.0706 -8.9540 -4.7340 C 0 0 0 0 0 0 2.9507 -9.7783 -4.9680 O 0 0 0 0 0 0 0.7587 -9.2358 -4.6784 N 0 0 0 0 0 0 0.0555 -10.4595 -4.8216 C 0 0 0 0 0 0 0.6495 -11.6799 -5.2245 C 0 0 0 0 0 0 -0.1360 -12.8409 -5.3433 C 0 0 0 0 0 0 -1.5130 -12.7899 -5.0641 C 0 0 0 0 0 0 -2.1098 -11.5784 -4.6671 C 0 0 0 0 0 0 -1.3294 -10.4019 -4.5441 C 0 0 0 0 0 0 -1.8384 -9.1759 -4.1611 O 0 0 0 0 0 0 -3.2316 -9.0761 -3.9039 C 0 0 0 0 0 0 0.5858 -14.3284 -5.8335 Cl 0 0 0 0 0 0 -2.0359 1.0822 -2.4202 H 0 0 0 0 0 0 -0.7675 0.9637 -1.1842 H 0 0 0 0 0 0 -0.3969 1.6339 -2.7742 H 0 0 0 0 0 0 -1.9343 -1.2844 -1.4721 H 0 0 0 0 0 0 -3.0801 -3.3500 -1.6291 H 0 0 0 0 0 0 -2.9288 -5.7905 -1.9802 H 0 0 0 0 0 0 -0.8907 -6.7977 -2.9279 H 0 0 0 0 0 0 0.9308 -2.8912 -3.1818 H 0 0 0 0 0 0 2.7683 -7.0480 -5.4353 H 0 0 0 0 0 0 3.3015 -7.4532 -3.8020 H 0 0 0 0 0 0 0.1729 -8.4449 -4.4486 H 0 0 0 0 0 0 1.7017 -11.7534 -5.4515 H 0 0 0 0 0 0 -2.1113 -13.6845 -5.1570 H 0 0 0 0 0 0 -3.1691 -11.5806 -4.4631 H 0 0 0 0 0 0 -3.8200 -9.3288 -4.7871 H 0 0 0 0 0 0 -3.5308 -9.7168 -3.0733 H 0 0 0 0 0 0 -3.4735 -8.0489 -3.6307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03462032 > -20.2582 > 8.07665e-05 > 1 > ZINC03462032-3642 $$$$ ZINC03462046 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.6913 1.2548 -2.1558 C 0 0 0 0 0 0 -0.4200 -0.1864 -2.5651 C 0 0 0 0 0 0 0.2858 -0.4097 -3.5443 O 0 0 0 0 0 0 -1.0092 -1.1307 -1.8121 N 0 0 0 0 0 0 -0.9378 -2.5441 -1.9409 C 0 0 0 0 0 0 -1.9960 -3.3002 -1.3958 C 0 0 0 0 0 0 -1.9794 -4.7048 -1.4702 C 0 0 0 0 0 0 -0.8988 -5.3667 -2.0818 C 0 0 0 0 0 0 0.1795 -4.6273 -2.6236 C 0 0 0 0 0 0 0.1536 -3.2165 -2.5414 C 0 0 0 0 0 0 1.3425 -5.2954 -3.2727 C 0 0 0 0 0 0 2.3658 -4.7072 -3.6213 O 0 0 0 0 0 0 1.1539 -6.6138 -3.4501 O 0 0 0 0 0 0 2.1828 -7.3943 -4.0519 C 0 0 0 0 0 0 1.7023 -8.8360 -4.2332 C 0 0 0 0 0 0 2.5314 -9.7342 -4.3539 O 0 0 0 0 0 0 0.3715 -9.0210 -4.2529 N 0 0 0 0 0 0 -0.3950 -10.2108 -4.3870 C 0 0 0 0 0 0 0.1402 -11.4596 -4.7889 C 0 0 0 0 0 0 -0.6965 -12.5869 -4.9054 C 0 0 0 0 0 0 -2.0723 -12.4795 -4.6283 C 0 0 0 0 0 0 -2.6120 -11.2401 -4.2368 C 0 0 0 0 0 0 -1.7789 -10.1113 -4.1190 C 0 0 0 0 0 0 -2.5385 -8.4438 -3.5918 Br 0 0 0 0 0 0 -1.7529 1.4848 -2.2435 H 0 0 0 0 0 0 -0.3734 1.4287 -1.1279 H 0 0 0 0 0 0 -0.1413 1.9408 -2.8010 H 0 0 0 0 0 0 -1.6285 -0.7887 -1.0960 H 0 0 0 0 0 0 -2.8353 -2.8107 -0.9237 H 0 0 0 0 0 0 -2.7972 -5.2777 -1.0571 H 0 0 0 0 0 0 -0.9077 -6.4461 -2.1183 H 0 0 0 0 0 0 0.9871 -2.6580 -2.9443 H 0 0 0 0 0 0 2.4543 -6.9934 -5.0303 H 0 0 0 0 0 0 3.0781 -7.3882 -3.4274 H 0 0 0 0 0 0 -0.1649 -8.1808 -4.0836 H 0 0 0 0 0 0 1.1877 -11.5809 -5.0193 H 0 0 0 0 0 0 -0.2785 -13.5357 -5.2108 H 0 0 0 0 0 0 -2.7125 -13.3454 -4.7189 H 0 0 0 0 0 0 -3.6676 -11.1514 -4.0266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03462046 > -18.8835 > 0.000137425 > 1 > ZINC03462046-3643 $$$$ ZINC03462204 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.2770 -2.5993 -0.7521 C 0 0 0 0 0 0 6.8708 -1.2600 -1.2226 C 0 0 0 0 0 0 6.3695 -0.9187 -2.6404 C 0 0 0 0 0 0 6.6383 -0.1197 -0.1920 C 0 0 1 0 0 0 6.9406 -0.4966 0.7867 H 0 0 0 0 0 0 7.4727 1.1431 -0.4469 C 0 0 0 0 0 0 7.0083 2.2034 -0.8674 O 0 0 0 0 0 0 8.7637 0.9226 -0.1690 O 0 0 0 0 0 0 9.7097 1.9694 -0.3785 C 0 0 0 0 0 0 11.1128 1.5021 0.0168 C 0 0 0 0 0 0 12.0793 2.1673 -0.3468 O 0 0 0 0 0 0 11.1719 0.3783 0.7550 N 0 0 0 0 0 0 12.2897 -0.3126 1.2778 C 0 0 0 0 0 0 11.9833 -1.4750 2.0170 C 0 0 0 0 0 0 13.0273 -2.2339 2.5795 C 0 0 0 0 0 0 14.3523 -1.8125 2.3885 C 0 0 0 0 0 0 14.5718 -0.6442 1.6397 C 0 0 0 0 0 0 13.5692 0.0797 1.1028 N 0 0 0 0 0 0 15.6688 -2.7060 3.0553 Cl 0 0 0 0 0 0 5.2298 0.2438 -0.1121 N 0 0 0 0 0 0 4.3796 -0.1641 0.8321 C 0 0 0 0 0 0 4.6865 -0.9730 1.7056 O 0 0 0 0 0 0 2.9859 0.3822 0.7231 C 0 0 0 0 0 0 1.8903 -0.4085 1.1339 C 0 0 0 0 0 0 0.5762 0.0922 1.0499 C 0 0 0 0 0 0 0.3485 1.3934 0.5631 C 0 0 0 0 0 0 1.4354 2.1959 0.1671 C 0 0 0 0 0 0 2.7500 1.6954 0.2505 C 0 0 0 0 0 0 5.1874 -2.5684 -0.7195 H 0 0 0 0 0 0 6.5604 -3.4136 -1.4194 H 0 0 0 0 0 0 6.6262 -2.8577 0.2482 H 0 0 0 0 0 0 7.9489 -1.4139 -1.2948 H 0 0 0 0 0 0 6.8212 -0.0020 -3.0207 H 0 0 0 0 0 0 6.6175 -1.7145 -3.3437 H 0 0 0 0 0 0 5.2868 -0.7905 -2.6650 H 0 0 0 0 0 0 9.7190 2.2704 -1.4280 H 0 0 0 0 0 0 9.4527 2.8472 0.2172 H 0 0 0 0 0 0 10.2703 -0.0262 0.9451 H 0 0 0 0 0 0 10.9632 -1.7974 2.1636 H 0 0 0 0 0 0 12.8142 -3.1264 3.1491 H 0 0 0 0 0 0 15.5738 -0.2806 1.4660 H 0 0 0 0 0 0 4.9047 0.9232 -0.7822 H 0 0 0 0 0 0 2.0610 -1.4059 1.5152 H 0 0 0 0 0 0 -0.2561 -0.5216 1.3631 H 0 0 0 0 0 0 -0.6592 1.7785 0.5015 H 0 0 0 0 0 0 1.2606 3.1991 -0.1948 H 0 0 0 0 0 0 3.5718 2.3342 -0.0400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03462204 > 4_S_20_6_2_5 > -48.4649 > 8.9707e-05 > 1 > 4_S_20_6_2_5 > 4_S_20_6_2_5 > ZINC03462204-3644 $$$$ ZINC03462212 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.2555 -2.6188 -2.8635 C 0 0 0 0 0 0 -5.8364 -1.4161 -2.0938 C 0 0 0 0 0 0 -6.8827 -1.9232 -1.0790 C 0 0 0 0 0 0 -4.7309 -0.5516 -1.4211 C 0 0 1 0 0 0 -4.1584 -1.1803 -0.7368 H 0 0 0 0 0 0 -3.7640 0.0759 -2.4505 C 0 0 0 0 0 0 -4.1088 0.5624 -3.5270 O 0 0 0 0 0 0 -2.5247 0.0912 -1.9589 O 0 0 0 0 0 0 -1.5012 0.8310 -2.6088 C 0 0 0 0 0 0 -0.3677 1.0957 -1.6136 C 0 0 0 0 0 0 0.7814 1.2388 -2.0273 O 0 0 0 0 0 0 -0.6971 1.1650 -0.3126 N 0 0 0 0 0 0 0.1843 1.3398 0.7887 C 0 0 0 0 0 0 1.3140 2.1840 0.7240 C 0 0 0 0 0 0 2.1162 2.3291 1.8671 C 0 0 0 0 0 0 1.7600 1.6282 3.0292 C 0 0 0 0 0 0 0.6838 0.8255 3.1032 N 0 0 0 0 0 0 -0.0888 0.6837 2.0092 C 0 0 0 0 0 0 -1.4431 -0.3826 2.1350 Cl 0 0 0 0 0 0 -5.3599 0.5061 -0.6288 N 0 0 0 0 0 0 -4.7381 1.3627 0.1915 C 0 0 0 0 0 0 -3.5298 1.3284 0.4207 O 0 0 0 0 0 0 -5.6316 2.3469 0.8860 C 0 0 0 0 0 0 -6.7523 2.9070 0.2281 C 0 0 0 0 0 0 -7.5724 3.8411 0.8917 C 0 0 0 0 0 0 -7.2746 4.2286 2.2121 C 0 0 0 0 0 0 -6.1518 3.6882 2.8672 C 0 0 0 0 0 0 -5.3309 2.7550 2.2040 C 0 0 0 0 0 0 -4.6831 -3.2735 -2.2052 H 0 0 0 0 0 0 -6.0475 -3.2169 -3.3157 H 0 0 0 0 0 0 -4.5976 -2.3062 -3.6751 H 0 0 0 0 0 0 -6.3645 -0.7945 -2.8200 H 0 0 0 0 0 0 -7.4340 -1.1096 -0.6077 H 0 0 0 0 0 0 -7.6225 -2.5614 -1.5635 H 0 0 0 0 0 0 -6.4133 -2.5082 -0.2870 H 0 0 0 0 0 0 -1.8646 1.7954 -2.9692 H 0 0 0 0 0 0 -1.1232 0.2725 -3.4663 H 0 0 0 0 0 0 -1.6719 0.9699 -0.0868 H 0 0 0 0 0 0 1.5641 2.7284 -0.1745 H 0 0 0 0 0 0 2.9877 2.9667 1.8530 H 0 0 0 0 0 0 2.3550 1.7170 3.9262 H 0 0 0 0 0 0 -6.3561 0.6101 -0.7205 H 0 0 0 0 0 0 -6.9845 2.6384 -0.7924 H 0 0 0 0 0 0 -8.4270 4.2671 0.3857 H 0 0 0 0 0 0 -7.9021 4.9469 2.7200 H 0 0 0 0 0 0 -5.9166 3.9913 3.8774 H 0 0 0 0 0 0 -4.4661 2.3472 2.7096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03462212 > 4_S_20_6_2_5 > -63.1542 > 9.65122e-05 > 1 > 4_S_20_6_2_5 > 4_S_20_6_2_5 > ZINC03462212-3645 $$$$ ZINC03462215 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -8.7413 1.6569 1.5195 C 0 0 0 0 0 0 -7.9613 1.9063 0.2131 C 0 0 0 0 0 0 -8.4441 0.9515 -0.8923 C 0 0 0 0 0 0 -7.9768 3.3929 -0.2439 C 0 0 2 0 0 0 -7.4849 3.4411 -1.2172 H 0 0 0 0 0 0 -7.2050 4.3489 0.6778 C 0 0 0 0 0 0 -7.7328 5.2244 1.3653 O 0 0 0 0 0 0 -5.8959 4.0803 0.6463 O 0 0 0 0 0 0 -4.9985 4.8496 1.4442 C 0 0 0 0 0 0 -3.5850 4.2626 1.3554 C 0 0 0 0 0 0 -2.6762 4.7721 2.0043 O 0 0 0 0 0 0 -3.4286 3.1932 0.5585 N 0 0 0 0 0 0 -2.2736 2.4004 0.3061 C 0 0 0 0 0 0 -0.9557 2.7923 0.6354 C 0 0 0 0 0 0 0.1030 1.9236 0.3247 C 0 0 0 0 0 0 -0.1877 0.7026 -0.3024 C 0 0 0 0 0 0 -1.4366 0.3243 -0.6267 N 0 0 0 0 0 0 -2.4537 1.1533 -0.3316 C 0 0 0 0 0 0 -4.0505 0.6455 -0.7620 Cl 0 0 0 0 0 0 -9.3388 3.8834 -0.4101 N 0 0 0 0 0 0 -9.9918 3.9805 -1.5698 C 0 0 0 0 0 0 -9.5326 3.5745 -2.6352 O 0 0 0 0 0 0 -11.3712 4.5658 -1.4830 C 0 0 0 0 0 0 -11.6737 5.5904 -0.5544 C 0 0 0 0 0 0 -12.9713 6.1368 -0.4957 C 0 0 0 0 0 0 -13.9729 5.6713 -1.3688 C 0 0 0 0 0 0 -13.6755 4.6642 -2.3065 C 0 0 0 0 0 0 -12.3782 4.1180 -2.3659 C 0 0 0 0 0 0 -9.8062 1.8573 1.3969 H 0 0 0 0 0 0 -8.6416 0.6194 1.8403 H 0 0 0 0 0 0 -8.3767 2.2823 2.3348 H 0 0 0 0 0 0 -6.9215 1.6380 0.4072 H 0 0 0 0 0 0 -9.5033 1.0887 -1.1116 H 0 0 0 0 0 0 -7.8942 1.1121 -1.8205 H 0 0 0 0 0 0 -8.3016 -0.0904 -0.6044 H 0 0 0 0 0 0 -5.3096 4.8481 2.4907 H 0 0 0 0 0 0 -4.9783 5.8858 1.1026 H 0 0 0 0 0 0 -4.2861 2.8707 0.1291 H 0 0 0 0 0 0 -0.7286 3.7363 1.1052 H 0 0 0 0 0 0 1.1225 2.1903 0.5621 H 0 0 0 0 0 0 0.6044 0.0129 -0.5543 H 0 0 0 0 0 0 -9.7803 4.2608 0.4136 H 0 0 0 0 0 0 -10.9136 5.9749 0.1107 H 0 0 0 0 0 0 -13.1971 6.9187 0.2152 H 0 0 0 0 0 0 -14.9670 6.0924 -1.3255 H 0 0 0 0 0 0 -14.4402 4.3124 -2.9840 H 0 0 0 0 0 0 -12.1519 3.3498 -3.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03462215 > 4_R_20_6_2_5 > -60.6347 > 7.79339e-05 > 1 > 4_R_20_6_2_5 > 4_R_20_6_2_5 > ZINC03462215-3646 $$$$ ZINC03462229 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4943 -1.4963 0.0116 C 0 0 0 0 0 0 3.2531 -0.2958 -0.0269 O 0 0 0 0 0 0 2.5858 0.9045 0.1002 C 0 0 0 0 0 0 1.1915 1.0107 0.3286 C 0 0 0 0 0 0 0.5709 2.2714 0.4679 C 0 0 0 0 0 0 1.3621 3.4414 0.4092 C 0 0 0 0 0 0 2.7468 3.3459 0.1793 C 0 0 0 0 0 0 3.3544 2.0882 0.0094 C 0 0 0 0 0 0 4.7069 2.0358 -0.2068 O 0 0 0 0 0 0 5.0862 1.6897 -1.5396 C 0 0 0 0 0 0 6.1652 0.6050 -1.5028 C 0 0 0 0 0 0 7.0156 0.5633 -2.3899 O 0 0 0 0 0 0 6.0756 -0.2593 -0.4790 N 0 0 0 0 0 0 6.8779 -1.3810 -0.1411 C 0 0 0 0 0 0 6.3924 -2.2290 0.8777 C 0 0 0 0 0 0 7.1295 -3.3602 1.2782 C 0 0 0 0 0 0 8.3620 -3.6507 0.6661 C 0 0 0 0 0 0 8.8585 -2.8081 -0.3444 C 0 0 0 0 0 0 8.1238 -1.6757 -0.7474 C 0 0 0 0 0 0 9.0694 -4.7379 1.0516 F 0 0 0 0 0 0 -0.9065 2.3445 0.7275 C 0 0 0 0 0 0 -1.4716 1.4454 1.3463 O 0 0 0 0 0 0 -1.5234 3.3918 0.1546 N 0 0 0 0 0 0 -2.8913 3.7761 0.2136 C 0 0 0 0 0 0 -3.3412 4.7096 -0.7582 C 0 0 0 0 0 0 -4.6791 5.1646 -0.7684 C 0 0 0 0 0 0 -5.5460 4.6703 0.2169 C 0 0 0 0 0 0 -5.1185 3.7719 1.1709 C 0 0 0 0 0 0 -3.7954 3.3030 1.2041 C 0 0 0 0 0 0 -6.1487 3.4668 2.0002 O 0 0 0 0 0 0 -7.2505 4.2008 1.5316 C 0 0 0 0 0 0 -6.8574 4.9561 0.4142 O 0 0 0 0 0 0 2.0001 -1.6251 0.9756 H 0 0 0 0 0 0 1.7489 -1.5242 -0.7844 H 0 0 0 0 0 0 3.1606 -2.3469 -0.1328 H 0 0 0 0 0 0 0.5687 0.1319 0.4088 H 0 0 0 0 0 0 0.9226 4.4175 0.5564 H 0 0 0 0 0 0 3.3514 4.2403 0.1369 H 0 0 0 0 0 0 4.2497 1.3301 -2.1421 H 0 0 0 0 0 0 5.4806 2.5772 -2.0354 H 0 0 0 0 0 0 5.2661 -0.0863 0.1048 H 0 0 0 0 0 0 5.4484 -2.0196 1.3598 H 0 0 0 0 0 0 6.7540 -4.0080 2.0561 H 0 0 0 0 0 0 9.8070 -3.0311 -0.8096 H 0 0 0 0 0 0 8.5421 -1.0484 -1.5197 H 0 0 0 0 0 0 -0.9275 3.9575 -0.4265 H 0 0 0 0 0 0 -2.6640 5.0830 -1.5124 H 0 0 0 0 0 0 -5.0280 5.8703 -1.5075 H 0 0 0 0 0 0 -3.5046 2.6082 1.9775 H 0 0 0 0 0 0 -7.6074 4.8671 2.3178 H 0 0 0 0 0 0 -8.0512 3.5165 1.2480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03462229 > 22.9923 > 0.000101196 > 1 > ZINC03462229-3647 $$$$ ZINC03462284 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.7977 -0.9808 0.1572 C 0 0 0 0 0 0 -7.9583 -0.1105 0.6811 C 0 0 0 0 0 0 -7.9621 1.3734 0.2213 C 0 0 1 0 0 0 -6.7462 2.1540 0.7351 C 0 0 0 0 0 0 -6.4871 2.3534 1.9238 O 0 0 0 0 0 0 -6.0306 2.5704 -0.3102 N 0 0 0 0 0 0 -6.6109 2.2282 -1.4644 C 0 0 0 0 0 0 -6.2351 2.5397 -2.5907 O 0 0 0 0 0 0 -7.6808 1.4775 -1.2008 N 0 0 0 0 0 0 -4.8482 3.4257 -0.2075 C 0 0 0 0 0 0 -3.5673 2.5861 -0.1632 C 0 0 0 0 0 0 -3.6306 1.3586 -0.2293 O 0 0 0 0 0 0 -2.4274 3.2862 -0.0581 N 0 0 0 0 0 0 -1.0762 2.8425 0.0011 C 0 0 0 0 0 0 -0.6883 1.4900 0.1668 C 0 0 0 0 0 0 0.6750 1.1412 0.2234 C 0 0 0 0 0 0 1.6682 2.1349 0.1222 C 0 0 0 0 0 0 1.2884 3.4824 -0.0366 C 0 0 0 0 0 0 -0.0738 3.8350 -0.0937 C 0 0 0 0 0 0 -0.5042 5.5000 -0.2811 Cl 0 0 0 0 0 0 3.1338 1.7551 0.1800 C 0 0 0 0 0 0 -9.2634 2.0901 0.6293 C 0 0 0 0 0 0 -9.6429 2.1407 1.9922 C 0 0 0 0 0 0 -10.8328 2.7801 2.3889 C 0 0 0 0 0 0 -11.6664 3.3764 1.4260 C 0 0 0 0 0 0 -11.3069 3.3321 0.0669 C 0 0 0 0 0 0 -10.1161 2.6932 -0.3300 C 0 0 0 0 0 0 -6.8056 -1.0591 -0.9301 H 0 0 0 0 0 0 -5.8268 -0.5822 0.4556 H 0 0 0 0 0 0 -6.8676 -1.9934 0.5548 H 0 0 0 0 0 0 -7.9544 -0.1524 1.7712 H 0 0 0 0 0 0 -8.8960 -0.5747 0.3738 H 0 0 0 0 0 0 -8.2705 1.0852 -1.9145 H 0 0 0 0 0 0 -4.9032 4.0446 0.6897 H 0 0 0 0 0 0 -4.7992 4.1098 -1.0563 H 0 0 0 0 0 0 -2.5284 4.2902 -0.0592 H 0 0 0 0 0 0 -1.4143 0.6970 0.2582 H 0 0 0 0 0 0 0.9511 0.1034 0.3465 H 0 0 0 0 0 0 2.0392 4.2548 -0.1154 H 0 0 0 0 0 0 3.4977 1.5057 -0.8170 H 0 0 0 0 0 0 3.7364 2.5758 0.5704 H 0 0 0 0 0 0 3.2860 0.8905 0.8270 H 0 0 0 0 0 0 -9.0126 1.6963 2.7498 H 0 0 0 0 0 0 -11.1038 2.8143 3.4344 H 0 0 0 0 0 0 -12.5795 3.8679 1.7299 H 0 0 0 0 0 0 -11.9466 3.7899 -0.6739 H 0 0 0 0 0 0 -9.8765 2.6808 -1.3825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03462284 > 3_R_9_4_22_2 > -31.0991 > 0.000110461 > 1 > 3_R_9_4_22_2 > 3_R_9_4_22_2 > ZINC03462284-3648 $$$$ ZINC03462289 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.5175 -7.0621 0.2622 C 0 0 0 0 0 0 -3.0988 -7.4648 0.7126 C 0 0 0 0 0 0 -1.9312 -6.6021 0.1585 C 0 0 2 0 0 0 -1.9816 -5.1472 0.6376 C 0 0 0 0 0 0 -2.0519 -4.7978 1.8179 O 0 0 0 0 0 0 -1.9968 -4.3440 -0.4270 N 0 0 0 0 0 0 -2.1055 -5.0470 -1.5594 C 0 0 0 0 0 0 -2.2414 -4.5924 -2.6914 O 0 0 0 0 0 0 -2.1053 -6.3469 -1.2611 N 0 0 0 0 0 0 -2.1200 -2.8875 -0.3525 C 0 0 0 0 0 0 -0.7421 -2.2198 -0.3716 C 0 0 0 0 0 0 0.2577 -2.8779 -0.6554 O 0 0 0 0 0 0 -0.7343 -0.9104 -0.0780 N 0 0 0 0 0 0 0.3493 0.0097 -0.0092 C 0 0 0 0 0 0 1.7151 -0.3667 -0.0265 C 0 0 0 0 0 0 2.7251 0.6112 0.0560 C 0 0 0 0 0 0 2.3879 1.9747 0.1637 C 0 0 0 0 0 0 1.0312 2.3544 0.1885 C 0 0 0 0 0 0 0.0185 1.3794 0.1061 C 0 0 0 0 0 0 -1.6368 1.8804 0.1482 Cl 0 0 0 0 0 0 3.4776 3.0239 0.2487 C 0 0 0 0 0 0 -0.5620 -7.2173 0.5009 C 0 0 0 0 0 0 -0.2182 -7.4621 1.8521 C 0 0 0 0 0 0 1.0234 -8.0331 2.1902 C 0 0 0 0 0 0 1.9415 -8.3711 1.1799 C 0 0 0 0 0 0 1.6155 -8.1353 -0.1679 C 0 0 0 0 0 0 0.3734 -7.5642 -0.5065 C 0 0 0 0 0 0 -4.6396 -7.1409 -0.8184 H 0 0 0 0 0 0 -5.2623 -7.7142 0.7192 H 0 0 0 0 0 0 -4.7582 -6.0400 0.5559 H 0 0 0 0 0 0 -2.9330 -8.5028 0.4220 H 0 0 0 0 0 0 -3.0690 -7.4593 1.8031 H 0 0 0 0 0 0 -2.1827 -7.0731 -1.9523 H 0 0 0 0 0 0 -2.6527 -2.5971 0.5546 H 0 0 0 0 0 0 -2.7060 -2.5085 -1.1914 H 0 0 0 0 0 0 -1.6377 -0.4918 0.0845 H 0 0 0 0 0 0 2.0191 -1.3997 -0.0969 H 0 0 0 0 0 0 3.7613 0.3044 0.0373 H 0 0 0 0 0 0 0.7581 3.3961 0.2713 H 0 0 0 0 0 0 3.7810 3.3334 -0.7517 H 0 0 0 0 0 0 3.1325 3.9047 0.7911 H 0 0 0 0 0 0 4.3537 2.6330 0.7673 H 0 0 0 0 0 0 -0.9041 -7.1992 2.6450 H 0 0 0 0 0 0 1.2729 -8.2067 3.2271 H 0 0 0 0 0 0 2.8962 -8.8058 1.4385 H 0 0 0 0 0 0 2.3218 -8.3892 -0.9452 H 0 0 0 0 0 0 0.1629 -7.3938 -1.5516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03462289 > 3_S_9_4_22_2 > -30.435 > 9.17195e-05 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC03462289-3649 $$$$ ZINC03462576 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.1168 -0.3959 -0.2546 C 0 0 0 0 0 0 -0.8020 0.9544 0.3745 C 0 0 0 0 0 0 -0.3500 0.9940 1.5151 O 0 0 0 0 0 0 -1.0715 2.0310 -0.3836 N 0 0 0 0 0 0 -0.8762 3.4065 -0.0825 C 0 0 0 0 0 0 0.0617 3.8725 0.8684 C 0 0 0 0 0 0 0.2212 5.2525 1.0971 C 0 0 0 0 0 0 -0.5452 6.1933 0.3701 C 0 0 0 0 0 0 -1.4813 5.7264 -0.5757 C 0 0 0 0 0 0 -1.6375 4.3465 -0.8076 C 0 0 0 0 0 0 -0.4565 7.5980 0.5681 N 0 0 0 0 0 0 0.5664 8.3173 1.0619 C 0 0 0 0 0 0 1.6452 7.8460 1.4108 O 0 0 0 0 0 0 0.3428 9.8265 1.1660 C 0 0 0 0 0 0 1.4760 10.6271 0.5008 C 0 0 0 0 0 0 1.2780 12.1409 0.6240 C 0 0 0 0 0 0 2.3402 12.7873 -0.0611 O 0 0 0 0 0 0 2.3680 14.1649 -0.0789 C 0 0 0 0 0 0 1.4069 14.9923 0.5559 C 0 0 0 0 0 0 1.5159 16.3954 0.4842 C 0 0 0 0 0 0 2.5819 16.9864 -0.2199 C 0 0 0 0 0 0 3.5397 16.1731 -0.8522 C 0 0 0 0 0 0 3.4302 14.7715 -0.7796 C 0 0 0 0 0 0 4.9808 16.9694 -1.8054 Br 0 0 0 0 0 0 -2.1837 -0.4850 -0.4578 H 0 0 0 0 0 0 -0.5655 -0.5238 -1.1861 H 0 0 0 0 0 0 -0.8317 -1.2033 0.4208 H 0 0 0 0 0 0 -1.5136 1.8362 -1.2666 H 0 0 0 0 0 0 0.6774 3.1884 1.4335 H 0 0 0 0 0 0 0.9374 5.5656 1.8424 H 0 0 0 0 0 0 -2.0833 6.4226 -1.1407 H 0 0 0 0 0 0 -2.3564 4.0181 -1.5436 H 0 0 0 0 0 0 -1.2459 8.1331 0.2468 H 0 0 0 0 0 0 -0.6150 10.0999 0.7227 H 0 0 0 0 0 0 0.2833 10.0806 2.2248 H 0 0 0 0 0 0 2.4347 10.3568 0.9473 H 0 0 0 0 0 0 1.5455 10.3565 -0.5536 H 0 0 0 0 0 0 0.3205 12.4274 0.1857 H 0 0 0 0 0 0 1.2744 12.4282 1.6768 H 0 0 0 0 0 0 0.5767 14.5757 1.1056 H 0 0 0 0 0 0 0.7808 17.0197 0.9709 H 0 0 0 0 0 0 2.6687 18.0617 -0.2767 H 0 0 0 0 0 0 4.1701 14.1541 -1.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC03462576 > -7.35515 > 0.00013082 > 1 > ZINC03462576-3650 $$$$ ZINC03462721 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0893 -0.5824 -10.8900 C 0 0 0 0 0 0 3.9627 0.0323 -9.4779 C 0 0 1 0 0 0 3.2329 -0.8855 -8.4882 C 0 0 0 0 0 0 2.1084 -1.3578 -8.6506 O 0 0 0 0 0 0 4.0385 -1.1393 -7.4559 N 0 0 0 0 0 0 5.2687 -0.6707 -7.6782 C 0 0 0 0 0 0 6.2550 -0.8321 -6.9660 O 0 0 0 0 0 0 5.2758 -0.0374 -8.8511 N 0 0 0 0 0 0 3.6868 -2.0166 -6.3382 C 0 0 0 0 0 0 3.0949 -1.2075 -5.1802 C 0 0 0 0 0 0 3.1900 0.0196 -5.1756 O 0 0 0 0 0 0 2.5127 -1.9299 -4.2081 N 0 0 0 0 0 0 1.8700 -1.4857 -3.0202 C 0 0 0 0 0 0 1.3621 -0.1773 -2.8436 C 0 0 0 0 0 0 0.7186 0.1783 -1.6430 C 0 0 0 0 0 0 0.5603 -0.7550 -0.6011 C 0 0 0 0 0 0 1.0582 -2.0681 -0.7831 C 0 0 0 0 0 0 1.7019 -2.4270 -1.9834 C 0 0 0 0 0 0 -0.0814 -0.3179 0.5367 O 0 0 0 0 0 0 -0.2444 -1.2343 1.6089 C 0 0 0 0 0 0 3.3564 1.4615 -9.4546 C 0 0 0 0 0 0 4.0991 2.5261 -8.8724 C 0 0 0 0 0 0 3.5926 3.8372 -8.8155 C 0 0 0 0 0 0 2.3247 4.1230 -9.3430 C 0 0 0 0 0 0 1.5709 3.0915 -9.9254 C 0 0 0 0 0 0 2.0679 1.7742 -9.9872 C 0 0 0 0 0 0 1.0331 0.6132 -10.7404 Cl 0 0 0 0 0 0 4.6003 -1.5456 -10.8580 H 0 0 0 0 0 0 3.1286 -0.7720 -11.3620 H 0 0 0 0 0 0 4.6576 0.0702 -11.5526 H 0 0 0 0 0 0 6.0996 0.3963 -9.2326 H 0 0 0 0 0 0 4.5661 -2.5536 -5.9789 H 0 0 0 0 0 0 2.9693 -2.7737 -6.6591 H 0 0 0 0 0 0 2.5734 -2.9284 -4.3200 H 0 0 0 0 0 0 1.4456 0.5712 -3.6171 H 0 0 0 0 0 0 0.3385 1.1818 -1.5207 H 0 0 0 0 0 0 0.9584 -2.8203 -0.0162 H 0 0 0 0 0 0 2.0717 -3.4356 -2.0936 H 0 0 0 0 0 0 -0.8493 -2.0919 1.3116 H 0 0 0 0 0 0 0.7183 -1.5826 1.9855 H 0 0 0 0 0 0 -0.7593 -0.7375 2.4311 H 0 0 0 0 0 0 5.0751 2.3665 -8.4406 H 0 0 0 0 0 0 4.1775 4.6236 -8.3596 H 0 0 0 0 0 0 1.9292 5.1275 -9.2987 H 0 0 0 0 0 0 0.5937 3.3098 -10.3308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03462721 > 2_R_8_3_21_1 > -28.5834 > 8.15868e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03462721-3651 $$$$ ZINC03462726 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.1683 8.1148 -1.5906 C 0 0 0 0 0 0 -4.9656 8.9673 -1.1276 C 0 0 2 0 0 0 -3.6205 8.2634 -1.3566 C 0 0 0 0 0 0 -3.1235 8.0128 -2.4536 O 0 0 0 0 0 0 -3.0683 7.9840 -0.1751 N 0 0 0 0 0 0 -3.8172 8.4373 0.8321 C 0 0 0 0 0 0 -3.5322 8.4152 2.0257 O 0 0 0 0 0 0 -4.9454 8.9369 0.3289 N 0 0 0 0 0 0 -1.7339 7.4055 -0.0102 C 0 0 0 0 0 0 -1.8073 5.8775 0.0745 C 0 0 0 0 0 0 -2.8989 5.3182 0.1792 O 0 0 0 0 0 0 -0.6244 5.2405 0.0480 N 0 0 0 0 0 0 -0.3530 3.8458 0.0991 C 0 0 0 0 0 0 -1.3007 2.8482 -0.2291 C 0 0 0 0 0 0 -0.9464 1.4869 -0.1738 C 0 0 0 0 0 0 0.3516 1.0899 0.1996 C 0 0 0 0 0 0 1.3034 2.0895 0.5164 C 0 0 0 0 0 0 0.9520 3.4522 0.4613 C 0 0 0 0 0 0 0.6075 -0.2633 0.2262 O 0 0 0 0 0 0 1.9045 -0.6933 0.6120 C 0 0 0 0 0 0 -4.9437 10.4114 -1.6998 C 0 0 0 0 0 0 -4.8970 11.5160 -0.8041 C 0 0 0 0 0 0 -4.8676 12.8441 -1.2670 C 0 0 0 0 0 0 -4.8854 13.1072 -2.6446 C 0 0 0 0 0 0 -4.9344 12.0362 -3.5511 C 0 0 0 0 0 0 -4.9647 10.7016 -3.0991 C 0 0 0 0 0 0 -5.0363 9.4926 -4.3317 Cl 0 0 0 0 0 0 -7.1122 8.6192 -1.3846 H 0 0 0 0 0 0 -6.1446 7.8785 -2.6513 H 0 0 0 0 0 0 -6.1901 7.1527 -1.0760 H 0 0 0 0 0 0 -5.6768 9.3200 0.9039 H 0 0 0 0 0 0 -1.2604 7.7879 0.8954 H 0 0 0 0 0 0 -1.0910 7.6926 -0.8440 H 0 0 0 0 0 0 0.1850 5.8384 0.0280 H 0 0 0 0 0 0 -2.3050 3.1006 -0.5347 H 0 0 0 0 0 0 -1.6811 0.7358 -0.4240 H 0 0 0 0 0 0 2.3118 1.8366 0.8047 H 0 0 0 0 0 0 1.6987 4.1921 0.7087 H 0 0 0 0 0 0 2.6675 -0.3227 -0.0738 H 0 0 0 0 0 0 2.1443 -0.3753 1.6275 H 0 0 0 0 0 0 1.9433 -1.7823 0.5902 H 0 0 0 0 0 0 -4.8764 11.3781 0.2660 H 0 0 0 0 0 0 -4.8297 13.6628 -0.5620 H 0 0 0 0 0 0 -4.8624 14.1250 -3.0066 H 0 0 0 0 0 0 -4.9499 12.2370 -4.6125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03462726 > 2_S_8_3_21_1 > -28.224 > 7.76749e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03462726-3652 $$$$ ZINC03462814 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4460 6.7911 10.3170 C 0 0 0 0 0 0 1.3436 7.5655 9.3480 C 0 0 0 0 0 0 1.3178 6.9308 8.0816 O 0 0 0 0 0 0 2.0428 7.4435 7.0688 C 0 0 0 0 0 0 2.7398 8.4543 7.1755 O 0 0 0 0 0 0 1.9138 6.6622 5.8040 C 0 0 0 0 0 0 2.6253 7.0786 4.6570 C 0 0 0 0 0 0 2.5259 6.3613 3.4490 C 0 0 0 0 0 0 1.7193 5.2074 3.3640 C 0 0 0 0 0 0 0.9948 4.7932 4.5066 C 0 0 0 0 0 0 1.0952 5.5115 5.7143 C 0 0 0 0 0 0 1.6534 4.5484 2.1062 N 0 0 0 0 0 0 1.2764 3.2897 1.8255 C 0 0 0 0 0 0 0.9289 2.4608 2.6667 O 0 0 0 0 0 0 1.3107 2.9046 0.3433 C 0 0 0 0 0 0 1.3204 1.4496 0.1867 N 0 0 0 0 0 0 2.4318 0.7169 0.1062 C 0 0 0 0 0 0 3.5785 1.1463 0.2250 O 0 0 0 0 0 0 2.0512 -0.7431 -0.1776 C 0 0 2 0 0 0 0.6058 -0.5599 -0.1830 N 0 0 0 0 0 0 0.2327 0.7123 -0.0473 C 0 0 0 0 0 0 -0.9230 1.1153 -0.1353 O 0 0 0 0 0 0 2.3930 -1.6855 0.9983 C 0 0 0 0 0 0 2.6045 -1.2059 -1.5534 C 0 0 0 0 0 0 1.7054 -1.3905 -2.6406 C 0 0 0 0 0 0 2.1524 -1.8006 -3.9098 C 0 0 0 0 0 0 3.5169 -2.0404 -4.1291 C 0 0 0 0 0 0 4.4261 -1.8689 -3.0731 C 0 0 0 0 0 0 3.9899 -1.4588 -1.7973 C 0 0 0 0 0 0 5.2225 -1.3026 -0.5963 Cl 0 0 0 0 0 0 -0.5837 6.7633 9.9600 H 0 0 0 0 0 0 0.7900 5.7631 10.4330 H 0 0 0 0 0 0 0.4463 7.2572 11.3023 H 0 0 0 0 0 0 2.3667 7.5971 9.7257 H 0 0 0 0 0 0 0.9960 8.5953 9.2535 H 0 0 0 0 0 0 3.2556 7.9561 4.7012 H 0 0 0 0 0 0 3.0850 6.7056 2.5913 H 0 0 0 0 0 0 0.3479 3.9290 4.4804 H 0 0 0 0 0 0 0.5317 5.1648 6.5685 H 0 0 0 0 0 0 1.9912 5.0809 1.3215 H 0 0 0 0 0 0 2.1904 3.3404 -0.1333 H 0 0 0 0 0 0 0.4407 3.3398 -0.1510 H 0 0 0 0 0 0 -0.0493 -1.3055 -0.3475 H 0 0 0 0 0 0 2.0803 -2.7081 0.7881 H 0 0 0 0 0 0 3.4530 -1.7068 1.2378 H 0 0 0 0 0 0 1.8912 -1.3696 1.9145 H 0 0 0 0 0 0 0.6454 -1.2172 -2.5358 H 0 0 0 0 0 0 1.4455 -1.9299 -4.7174 H 0 0 0 0 0 0 3.8666 -2.3550 -5.1019 H 0 0 0 0 0 0 5.4772 -2.0547 -3.2398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03462814 > 19_S_20_17_24_23 > -26.9581 > 8.87786e-05 > 1 > 19_S_20_17_24_23 > 19_S_20_17_24_23 > ZINC03462814-3653 $$$$ ZINC03462823 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.5764 4.1311 3.4834 C 0 0 0 0 0 0 -2.2431 3.9941 2.7336 C 0 0 0 0 0 0 -2.3950 3.5844 1.2530 C 0 0 1 0 0 0 -3.0799 2.7393 1.2441 H 0 0 0 0 0 0 -3.0444 4.6869 0.3989 C 0 0 0 0 0 0 -1.0482 3.1595 0.6566 C 0 0 0 0 0 0 0.0065 4.1014 0.6440 C 0 0 0 0 0 0 1.2687 3.7701 0.1202 C 0 0 0 0 0 0 1.4911 2.4872 -0.4062 C 0 0 0 0 0 0 0.4523 1.5397 -0.4068 C 0 0 0 0 0 0 -0.8197 1.8569 0.1296 C 0 0 0 0 0 0 -1.8870 0.9174 0.0914 N 0 0 0 0 0 0 -1.8308 -0.4221 0.1695 C 0 0 0 0 0 0 -0.7904 -1.0677 0.3015 O 0 0 0 0 0 0 -3.1816 -1.1419 0.1074 C 0 0 0 0 0 0 -3.0052 -2.5927 0.1841 N 0 0 0 0 0 0 -2.9280 -3.3956 -0.8783 C 0 0 0 0 0 0 -2.9267 -3.0291 -2.0525 O 0 0 0 0 0 0 -2.8656 -4.8535 -0.4007 C 0 0 2 0 0 0 -2.9009 -4.5823 1.0304 N 0 0 0 0 0 0 -3.0542 -3.2908 1.3202 C 0 0 0 0 0 0 -3.2184 -2.8407 2.4502 O 0 0 0 0 0 0 -1.5072 -5.5218 -0.7105 C 0 0 0 0 0 0 -4.1027 -5.6546 -0.8920 C 0 0 0 0 0 0 -5.1118 -6.0216 0.0416 C 0 0 0 0 0 0 -6.2565 -6.7399 -0.3493 C 0 0 0 0 0 0 -6.4253 -7.1145 -1.6904 C 0 0 0 0 0 0 -5.4438 -6.7679 -2.6325 C 0 0 0 0 0 0 -4.2926 -6.0491 -2.2526 C 0 0 0 0 0 0 -3.1689 -5.7065 -3.5199 Cl 0 0 0 0 0 0 -4.1858 4.9397 3.0804 H 0 0 0 0 0 0 -4.1581 3.2104 3.4317 H 0 0 0 0 0 0 -3.4029 4.3505 4.5373 H 0 0 0 0 0 0 -1.6510 3.2334 3.2455 H 0 0 0 0 0 0 -1.6775 4.9222 2.8203 H 0 0 0 0 0 0 -3.1451 4.3654 -0.6382 H 0 0 0 0 0 0 -4.0422 4.9392 0.7566 H 0 0 0 0 0 0 -2.4518 5.6019 0.4029 H 0 0 0 0 0 0 -0.1475 5.0937 1.0411 H 0 0 0 0 0 0 2.0647 4.5006 0.1200 H 0 0 0 0 0 0 2.4566 2.2275 -0.8151 H 0 0 0 0 0 0 0.6485 0.5675 -0.8352 H 0 0 0 0 0 0 -2.8107 1.3153 0.0725 H 0 0 0 0 0 0 -3.8114 -0.7915 0.9267 H 0 0 0 0 0 0 -3.6913 -0.8675 -0.8177 H 0 0 0 0 0 0 -2.8827 -5.3015 1.7338 H 0 0 0 0 0 0 -1.4741 -6.5430 -0.3312 H 0 0 0 0 0 0 -1.2773 -5.5559 -1.7722 H 0 0 0 0 0 0 -0.6844 -4.9725 -0.2498 H 0 0 0 0 0 0 -5.0414 -5.7582 1.0857 H 0 0 0 0 0 0 -7.0074 -7.0023 0.3826 H 0 0 0 0 0 0 -7.3026 -7.6657 -1.9971 H 0 0 0 0 0 0 -5.5713 -7.0571 -3.6656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03462823 > 3_R_6_2_5_4 > 19_S_20_17_24_23 > -25.749 > 8.00419e-05 > 1 > 3_R_6_2_5_4 > 19_S_20_17_24_23 > 3_R_6_2_5_4 > 19_S_20_17_24_23 > ZINC03462823-3654 $$$$ ZINC03462828 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.0510 5.6631 3.7965 C 0 0 0 0 0 0 0.1084 4.5306 2.7730 C 0 0 0 0 0 0 -0.9062 4.5820 1.6130 C 0 0 2 0 0 0 -0.8282 5.5637 1.1477 H 0 0 0 0 0 0 -2.3670 4.4908 2.0963 C 0 0 0 0 0 0 -0.5689 3.5079 0.5704 C 0 0 0 0 0 0 -0.9777 2.1743 0.8074 C 0 0 0 0 0 0 -0.6906 1.1526 -0.1143 C 0 0 0 0 0 0 0.0253 1.4499 -1.2846 C 0 0 0 0 0 0 0.4564 2.7657 -1.5280 C 0 0 0 0 0 0 0.1634 3.8080 -0.6133 C 0 0 0 0 0 0 0.6380 5.1359 -0.8116 N 0 0 0 0 0 0 1.0683 5.7454 -1.9315 C 0 0 0 0 0 0 1.0458 5.2485 -3.0532 O 0 0 0 0 0 0 1.6152 7.1632 -1.7610 C 0 0 0 0 0 0 2.6186 7.2235 -0.6922 N 0 0 0 0 0 0 2.3390 7.4908 0.5837 C 0 0 0 0 0 0 1.2062 7.5011 1.0631 O 0 0 0 0 0 0 3.6453 7.6917 1.3625 C 0 0 2 0 0 0 4.5524 7.3695 0.2699 N 0 0 0 0 0 0 3.9376 7.2124 -0.9022 C 0 0 0 0 0 0 4.5108 7.0676 -1.9753 O 0 0 0 0 0 0 3.8463 6.6320 2.4689 C 0 0 0 0 0 0 3.7865 9.1610 1.8458 C 0 0 0 0 0 0 4.7500 10.0090 1.2313 C 0 0 0 0 0 0 4.9141 11.3497 1.6241 C 0 0 0 0 0 0 4.1183 11.8831 2.6485 C 0 0 0 0 0 0 3.1629 11.0677 3.2755 C 0 0 0 0 0 0 2.9900 9.7232 2.8904 C 0 0 0 0 0 0 1.7867 8.8405 3.7594 Cl 0 0 0 0 0 0 0.7718 5.6596 4.5116 H 0 0 0 0 0 0 -0.0606 6.6379 3.3090 H 0 0 0 0 0 0 -0.9760 5.5652 4.3643 H 0 0 0 0 0 0 0.0484 3.5675 3.2816 H 0 0 0 0 0 0 1.1154 4.5890 2.3577 H 0 0 0 0 0 0 -2.6359 5.3537 2.7053 H 0 0 0 0 0 0 -3.0545 4.4731 1.2499 H 0 0 0 0 0 0 -2.5521 3.6021 2.6985 H 0 0 0 0 0 0 -1.5154 1.9171 1.7069 H 0 0 0 0 0 0 -1.0146 0.1403 0.0797 H 0 0 0 0 0 0 0.2553 0.6685 -1.9941 H 0 0 0 0 0 0 1.0276 2.9463 -2.4259 H 0 0 0 0 0 0 0.6101 5.7322 0.0047 H 0 0 0 0 0 0 2.0409 7.4968 -2.7095 H 0 0 0 0 0 0 0.7844 7.8386 -1.5509 H 0 0 0 0 0 0 5.5554 7.3843 0.3574 H 0 0 0 0 0 0 4.8051 6.7642 2.9702 H 0 0 0 0 0 0 3.0717 6.6555 3.2314 H 0 0 0 0 0 0 3.8273 5.6216 2.0575 H 0 0 0 0 0 0 5.3897 9.6598 0.4354 H 0 0 0 0 0 0 5.6524 11.9708 1.1362 H 0 0 0 0 0 0 4.2394 12.9126 2.9540 H 0 0 0 0 0 0 2.5509 11.4767 4.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03462828 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > -28.5182 > 9.62003e-05 > 1 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > ZINC03462828-3655 $$$$ ZINC03462831 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2843 8.6893 -4.0277 C 0 0 0 0 0 0 3.7486 8.9276 -3.6346 C 0 0 0 0 0 0 4.7711 8.3828 -4.6522 C 0 0 1 0 0 0 4.5579 7.3254 -4.8026 H 0 0 0 0 0 0 4.6163 9.0175 -6.0484 C 0 0 0 0 0 0 6.1946 8.5308 -4.0991 C 0 0 0 0 0 0 6.8375 9.7874 -4.1960 C 0 0 0 0 0 0 8.1397 9.9765 -3.7016 C 0 0 0 0 0 0 8.8144 8.9094 -3.0879 C 0 0 0 0 0 0 8.1845 7.6587 -2.9653 C 0 0 0 0 0 0 6.8765 7.4505 -3.4701 C 0 0 0 0 0 0 6.1980 6.2091 -3.3073 N 0 0 0 0 0 0 6.6841 4.9829 -3.0408 C 0 0 0 0 0 0 7.8764 4.7017 -2.9685 O 0 0 0 0 0 0 5.6488 3.8790 -2.8221 C 0 0 0 0 0 0 4.6352 4.2843 -1.8417 N 0 0 0 0 0 0 3.4913 4.8933 -2.1548 C 0 0 0 0 0 0 3.2401 5.3851 -3.2540 O 0 0 0 0 0 0 2.5903 4.9585 -0.9150 C 0 0 1 0 0 0 3.5430 4.3843 0.0248 N 0 0 0 0 0 0 4.6486 3.9196 -0.5568 C 0 0 0 0 0 0 5.5224 3.2818 0.0182 O 0 0 0 0 0 0 2.3019 6.4085 -0.4657 C 0 0 0 0 0 0 1.3240 4.0780 -1.0985 C 0 0 0 0 0 0 1.2004 2.8691 -0.3581 C 0 0 0 0 0 0 0.0792 2.0302 -0.4919 C 0 0 0 0 0 0 -0.9564 2.3782 -1.3714 C 0 0 0 0 0 0 -0.8630 3.5678 -2.1110 C 0 0 0 0 0 0 0.2554 4.4159 -1.9847 C 0 0 0 0 0 0 0.2248 5.8494 -2.9472 Cl 0 0 0 0 0 0 2.1037 7.6404 -4.2622 H 0 0 0 0 0 0 1.6134 8.9663 -3.2144 H 0 0 0 0 0 0 2.0004 9.2793 -4.8988 H 0 0 0 0 0 0 3.9237 8.4443 -2.6724 H 0 0 0 0 0 0 3.9140 9.9931 -3.4703 H 0 0 0 0 0 0 5.3882 8.6531 -6.7270 H 0 0 0 0 0 0 3.6554 8.7613 -6.4942 H 0 0 0 0 0 0 4.6784 10.1047 -6.0212 H 0 0 0 0 0 0 6.3341 10.6275 -4.6491 H 0 0 0 0 0 0 8.6180 10.9414 -3.7883 H 0 0 0 0 0 0 9.8127 9.0493 -2.6997 H 0 0 0 0 0 0 8.7273 6.8729 -2.4624 H 0 0 0 0 0 0 5.1981 6.2395 -3.4555 H 0 0 0 0 0 0 6.1603 2.9712 -2.4959 H 0 0 0 0 0 0 5.1859 3.6352 -3.7796 H 0 0 0 0 0 0 3.3416 4.2371 1.0002 H 0 0 0 0 0 0 1.7059 6.4260 0.4467 H 0 0 0 0 0 0 3.2264 6.9519 -0.2646 H 0 0 0 0 0 0 1.7726 6.9925 -1.2146 H 0 0 0 0 0 0 1.9643 2.5439 0.3315 H 0 0 0 0 0 0 0.0151 1.1159 0.0816 H 0 0 0 0 0 0 -1.8199 1.7373 -1.4788 H 0 0 0 0 0 0 -1.6613 3.8383 -2.7869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03462831 > 3_R_6_2_5_4 > 19_R_20_17_24_23 > -28.5182 > 8.31904e-05 > 1 > 3_R_6_2_5_4 > 19_R_20_17_24_23 > 3_R_6_2_5_4 > 19_R_20_17_24_23 > ZINC03462831-3656 $$$$ ZINC03462835 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.3174 5.0289 0.7166 C 0 0 0 0 0 0 3.3073 3.9384 0.3314 C 0 0 0 0 0 0 2.1691 3.7460 1.3535 C 0 0 2 0 0 0 1.7553 4.7285 1.5730 H 0 0 0 0 0 0 2.6735 3.2121 2.7078 C 0 0 0 0 0 0 1.0672 2.8576 0.7637 C 0 0 0 0 0 0 1.2989 1.4662 0.6607 C 0 0 0 0 0 0 0.3202 0.6053 0.1330 C 0 0 0 0 0 0 -0.9047 1.1292 -0.3113 C 0 0 0 0 0 0 -1.1461 2.5119 -0.2317 C 0 0 0 0 0 0 -0.1730 3.3880 0.3085 C 0 0 0 0 0 0 -0.3843 4.7947 0.3379 N 0 0 0 0 0 0 -1.5373 5.4709 0.4678 C 0 0 0 0 0 0 -2.6413 4.9430 0.6044 O 0 0 0 0 0 0 -1.4093 6.9969 0.4642 C 0 0 0 0 0 0 -2.7296 7.6288 0.4606 N 0 0 0 0 0 0 -3.3617 8.0364 -0.6409 C 0 0 0 0 0 0 -2.9244 7.9578 -1.7882 O 0 0 0 0 0 0 -4.6910 8.6903 -0.2407 C 0 0 1 0 0 0 -4.4514 8.7180 1.1959 N 0 0 0 0 0 0 -3.3503 8.0613 1.5605 C 0 0 0 0 0 0 -2.9626 7.9365 2.7183 O 0 0 0 0 0 0 -4.8111 10.1547 -0.7194 C 0 0 0 0 0 0 -5.8909 7.7877 -0.6365 C 0 0 0 0 0 0 -6.6248 7.1157 0.3801 C 0 0 0 0 0 0 -7.7134 6.2782 0.0761 C 0 0 0 0 0 0 -8.1023 6.0896 -1.2582 C 0 0 0 0 0 0 -7.3968 6.7425 -2.2816 C 0 0 0 0 0 0 -6.3041 7.5831 -1.9889 C 0 0 0 0 0 0 -5.5396 8.3257 -3.3492 Cl 0 0 0 0 0 0 4.8661 4.7684 1.6216 H 0 0 0 0 0 0 5.0518 5.1700 -0.0770 H 0 0 0 0 0 0 3.8253 5.9872 0.8843 H 0 0 0 0 0 0 3.8269 2.9937 0.1656 H 0 0 0 0 0 0 2.8718 4.2108 -0.6313 H 0 0 0 0 0 0 1.8413 3.0566 3.3954 H 0 0 0 0 0 0 3.2039 2.2656 2.6090 H 0 0 0 0 0 0 3.3543 3.9162 3.1853 H 0 0 0 0 0 0 2.2376 1.0436 0.9854 H 0 0 0 0 0 0 0.5111 -0.4560 0.0652 H 0 0 0 0 0 0 -1.6585 0.4743 -0.7234 H 0 0 0 0 0 0 -2.0876 2.8873 -0.6052 H 0 0 0 0 0 0 0.4510 5.3552 0.3202 H 0 0 0 0 0 0 -0.8380 7.3064 1.3409 H 0 0 0 0 0 0 -0.8334 7.3086 -0.4087 H 0 0 0 0 0 0 -5.0807 9.1397 1.8581 H 0 0 0 0 0 0 -3.9892 10.7635 -0.3403 H 0 0 0 0 0 0 -4.7801 10.2553 -1.8013 H 0 0 0 0 0 0 -5.7415 10.6054 -0.3742 H 0 0 0 0 0 0 -6.3668 7.2124 1.4234 H 0 0 0 0 0 0 -8.2466 5.7747 0.8703 H 0 0 0 0 0 0 -8.9354 5.4446 -1.4978 H 0 0 0 0 0 0 -7.6940 6.5971 -3.3099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03462835 > 3_S_6_2_5_4 > 19_R_20_17_24_23 > -26.1212 > 8.64099e-05 > 1 > 3_S_6_2_5_4 > 19_R_20_17_24_23 > 3_S_6_2_5_4 > 19_R_20_17_24_23 > ZINC03462835-3657 $$$$ ZINC03462840 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7452 12.7551 -2.2343 C 0 0 0 0 0 0 -0.8557 11.8507 -0.9862 C 0 0 1 0 0 0 -0.8059 10.3547 -1.3242 C 0 0 0 0 0 0 -1.5547 9.7763 -2.1107 O 0 0 0 0 0 0 0.2183 9.7969 -0.6770 N 0 0 0 0 0 0 0.9752 10.7228 -0.0836 C 0 0 0 0 0 0 2.0367 10.5361 0.5031 O 0 0 0 0 0 0 0.4184 11.9173 -0.2832 N 0 0 0 0 0 0 0.5949 8.3876 -0.7986 C 0 0 0 0 0 0 -0.0570 7.5548 0.3092 C 0 0 0 0 0 0 -0.6006 8.1140 1.2615 O 0 0 0 0 0 0 0.0363 6.2223 0.1633 N 0 0 0 0 0 0 -0.4693 5.1911 1.0032 C 0 0 0 0 0 0 -1.5453 5.3749 1.8998 C 0 0 0 0 0 0 -2.0075 4.3026 2.6830 C 0 0 0 0 0 0 -1.4103 3.0226 2.5819 C 0 0 0 0 0 0 -0.3412 2.8260 1.6785 C 0 0 0 0 0 0 0.1171 3.9133 0.8920 C 0 0 0 0 0 0 0.1989 1.5572 1.6173 O 0 0 0 0 0 0 1.2977 1.3252 0.7499 C 0 0 0 0 0 0 -1.8159 1.9306 3.3209 O 0 0 0 0 0 0 -2.8741 2.0986 4.2518 C 0 0 0 0 0 0 -2.0688 12.1697 -0.0709 C 0 0 0 0 0 0 -1.8457 12.5006 1.2945 C 0 0 0 0 0 0 -2.9090 12.7884 2.1694 C 0 0 0 0 0 0 -4.2310 12.7554 1.7017 C 0 0 0 0 0 0 -4.4797 12.4337 0.3578 C 0 0 0 0 0 0 -3.4224 12.1429 -0.5275 C 0 0 0 0 0 0 -3.8804 11.7742 -2.1524 Cl 0 0 0 0 0 0 0.1682 12.5481 -2.7935 H 0 0 0 0 0 0 -1.5619 12.6151 -2.9379 H 0 0 0 0 0 0 -0.7291 13.8086 -1.9554 H 0 0 0 0 0 0 0.8169 12.7714 0.0691 H 0 0 0 0 0 0 1.6781 8.2720 -0.7351 H 0 0 0 0 0 0 0.2967 7.9960 -1.7726 H 0 0 0 0 0 0 0.5740 5.9135 -0.6299 H 0 0 0 0 0 0 -2.0402 6.3296 1.9990 H 0 0 0 0 0 0 -2.8294 4.4919 3.3551 H 0 0 0 0 0 0 0.9308 3.7809 0.1974 H 0 0 0 0 0 0 1.6095 0.2845 0.8378 H 0 0 0 0 0 0 2.1532 1.9483 1.0141 H 0 0 0 0 0 0 1.0270 1.5005 -0.2920 H 0 0 0 0 0 0 -2.6202 2.8343 5.0161 H 0 0 0 0 0 0 -3.7988 2.3951 3.7551 H 0 0 0 0 0 0 -3.0613 1.1511 4.7567 H 0 0 0 0 0 0 -0.8525 12.5323 1.7152 H 0 0 0 0 0 0 -2.7082 13.0295 3.2038 H 0 0 0 0 0 0 -5.0517 12.9725 2.3700 H 0 0 0 0 0 0 -5.4974 12.4068 -0.0037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03462840 > 2_R_8_3_23_1 > -20.1654 > 0.000116305 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03462840-3658 $$$$ ZINC03462844 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0478 2.8527 1.5668 C 0 0 0 0 0 0 -1.0811 2.0215 0.2646 C 0 0 2 0 0 0 -1.5751 2.8334 -0.9412 C 0 0 0 0 0 0 -0.9784 3.7753 -1.4608 O 0 0 0 0 0 0 -2.7473 2.3425 -1.3463 N 0 0 0 0 0 0 -3.1074 1.2811 -0.6221 C 0 0 0 0 0 0 -4.0840 0.5622 -0.8107 O 0 0 0 0 0 0 -2.2177 1.1146 0.3559 N 0 0 0 0 0 0 -3.4619 2.8044 -2.5372 C 0 0 0 0 0 0 -4.4624 3.9084 -2.1805 C 0 0 0 0 0 0 -4.6921 4.1753 -1.0009 O 0 0 0 0 0 0 -5.0537 4.5124 -3.2252 N 0 0 0 0 0 0 -6.0083 5.5675 -3.2278 C 0 0 0 0 0 0 -6.1682 6.4753 -2.1575 C 0 0 0 0 0 0 -7.1175 7.5091 -2.2396 C 0 0 0 0 0 0 -7.9216 7.6631 -3.3951 C 0 0 0 0 0 0 -7.7602 6.7669 -4.4762 C 0 0 0 0 0 0 -6.7993 5.7282 -4.3844 C 0 0 0 0 0 0 -8.5662 6.9674 -5.5787 O 0 0 0 0 0 0 -8.4638 6.0671 -6.6707 C 0 0 0 0 0 0 -8.8698 8.6548 -3.5386 O 0 0 0 0 0 0 -9.0716 9.5589 -2.4632 C 0 0 0 0 0 0 0.2488 1.2888 -0.0638 C 0 0 0 0 0 0 0.2410 -0.1222 -0.2473 C 0 0 0 0 0 0 1.4141 -0.8356 -0.5538 C 0 0 0 0 0 0 2.6340 -0.1561 -0.6849 C 0 0 0 0 0 0 2.6713 1.2359 -0.5062 C 0 0 0 0 0 0 1.5028 1.9612 -0.1984 C 0 0 0 0 0 0 1.7077 3.6650 0.0042 Cl 0 0 0 0 0 0 -0.3868 3.7136 1.5103 H 0 0 0 0 0 0 -2.0345 3.2550 1.8022 H 0 0 0 0 0 0 -0.7295 2.2458 2.4142 H 0 0 0 0 0 0 -2.2934 0.3844 1.0440 H 0 0 0 0 0 0 -2.7565 3.1802 -3.2802 H 0 0 0 0 0 0 -3.9983 1.9778 -3.0059 H 0 0 0 0 0 0 -4.8184 4.1359 -4.1287 H 0 0 0 0 0 0 -5.5667 6.4048 -1.2634 H 0 0 0 0 0 0 -7.2054 8.1758 -1.3964 H 0 0 0 0 0 0 -6.6625 5.0364 -5.1998 H 0 0 0 0 0 0 -9.1781 6.3565 -7.4413 H 0 0 0 0 0 0 -7.4691 6.0940 -7.1175 H 0 0 0 0 0 0 -8.7005 5.0458 -6.3695 H 0 0 0 0 0 0 -9.3917 9.0389 -1.5594 H 0 0 0 0 0 0 -8.1694 10.1342 -2.2514 H 0 0 0 0 0 0 -9.8567 10.2656 -2.7316 H 0 0 0 0 0 0 -0.6666 -0.7000 -0.1641 H 0 0 0 0 0 0 1.3763 -1.9073 -0.6899 H 0 0 0 0 0 0 3.5385 -0.6982 -0.9208 H 0 0 0 0 0 0 3.6105 1.7607 -0.6051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03462844 > 2_S_8_3_23_1 > -19.8132 > 7.43634e-05 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03462844-3659 $$$$ ZINC03463332 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9056 -1.9337 -0.4053 C 0 0 0 0 0 0 1.1097 -0.6096 0.3116 C 0 0 0 0 0 0 0.4204 -0.3892 1.5220 C 0 0 0 0 0 0 0.5884 0.8142 2.2273 C 0 0 0 0 0 0 1.4511 1.8045 1.7289 C 0 0 0 0 0 0 2.1436 1.6056 0.5159 C 0 0 0 0 0 0 1.9715 0.3944 -0.2047 C 0 0 0 0 0 0 2.7142 0.1799 -1.5210 C 0 0 0 0 0 0 2.9938 2.5450 0.0588 N 0 0 0 0 0 0 2.9763 3.9341 0.0258 C 0 0 0 0 0 0 2.0439 4.7056 0.5934 N 0 0 0 0 0 0 2.2909 6.0558 0.3930 N 0 0 0 0 0 0 3.4065 6.2670 -0.3142 C 0 0 0 0 0 0 4.2455 4.8059 -0.8168 S 0 0 0 0 0 0 4.0345 7.8519 -0.7683 S 0 0 0 0 0 0 3.2587 8.9061 0.5174 C 0 0 1 0 0 0 2.2070 8.6298 0.5968 H 0 0 0 0 0 0 3.9299 8.6817 1.8858 C 0 0 0 0 0 0 3.2363 10.4015 0.1542 C 0 0 0 0 0 0 2.8773 11.2207 0.9970 O 0 0 0 0 0 0 3.6285 10.7218 -1.0913 N 0 0 0 0 0 0 3.7192 11.9908 -1.7264 C 0 0 0 0 0 0 4.4768 12.0536 -2.9262 C 0 0 0 0 0 0 4.6144 13.2652 -3.6405 C 0 0 0 0 0 0 3.9722 14.4022 -3.1294 C 0 0 0 0 0 0 3.2266 14.3516 -1.9711 C 0 0 0 0 0 0 3.0739 13.1615 -1.2417 C 0 0 0 0 0 0 2.7128 15.5805 -1.7089 O 0 0 0 0 0 0 3.1663 16.4157 -2.7426 C 0 0 0 0 0 0 3.9530 15.6630 -3.6302 O 0 0 0 0 0 0 0.3663 -1.7812 -1.3404 H 0 0 0 0 0 0 1.8636 -2.4059 -0.6238 H 0 0 0 0 0 0 0.3274 -2.6305 0.2021 H 0 0 0 0 0 0 -0.2420 -1.1443 1.9207 H 0 0 0 0 0 0 0.0609 0.9779 3.1553 H 0 0 0 0 0 0 1.5788 2.7165 2.2933 H 0 0 0 0 0 0 2.7379 1.0961 -2.1112 H 0 0 0 0 0 0 3.7392 -0.1336 -1.3241 H 0 0 0 0 0 0 2.2443 -0.5721 -2.1520 H 0 0 0 0 0 0 3.6991 2.1567 -0.5447 H 0 0 0 0 0 0 4.9866 8.9483 1.8560 H 0 0 0 0 0 0 3.4597 9.2861 2.6631 H 0 0 0 0 0 0 3.8544 7.6425 2.2040 H 0 0 0 0 0 0 3.9507 9.9265 -1.6238 H 0 0 0 0 0 0 4.9659 11.1694 -3.3083 H 0 0 0 0 0 0 5.1927 13.3190 -4.5507 H 0 0 0 0 0 0 2.4711 13.1691 -0.3466 H 0 0 0 0 0 0 3.7624 17.2262 -2.3216 H 0 0 0 0 0 0 2.3118 16.8351 -3.2749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03463332 > 16_S_15_19_18_17 > -1.78729 > 9.24643e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03463332-3660 $$$$ ZINC03463338 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.1586 -2.0577 0.2657 C 0 0 0 0 0 0 1.5177 -0.6926 0.0795 C 0 0 0 0 0 0 0.2715 -0.6208 -0.5768 C 0 0 0 0 0 0 -0.3658 0.6178 -0.7596 C 0 0 0 0 0 0 0.2372 1.7937 -0.2832 C 0 0 0 0 0 0 1.4872 1.7431 0.3690 C 0 0 0 0 0 0 2.1391 0.4948 0.5498 C 0 0 0 0 0 0 3.4950 0.4385 1.2487 C 0 0 0 0 0 0 2.0459 2.8696 0.8518 N 0 0 0 0 0 0 2.1416 4.1775 0.3919 C 0 0 0 0 0 0 1.5422 4.6535 -0.7039 N 0 0 0 0 0 0 1.8203 5.9970 -0.9088 N 0 0 0 0 0 0 2.6337 6.4948 0.0292 C 0 0 0 0 0 0 3.1151 5.3449 1.2693 S 0 0 0 0 0 0 3.2031 8.1635 0.0984 S 0 0 0 0 0 0 2.9700 8.6780 -1.6472 C 0 0 2 0 0 0 1.9832 8.3459 -1.9713 H 0 0 0 0 0 0 4.0298 8.0295 -2.5575 C 0 0 0 0 0 0 2.9446 10.2038 -1.8427 C 0 0 0 0 0 0 2.8341 10.6601 -2.9784 O 0 0 0 0 0 0 3.0346 10.9531 -0.7299 N 0 0 0 0 0 0 3.0320 12.3658 -0.5643 C 0 0 0 0 0 0 3.2048 13.2901 -1.6357 C 0 0 0 0 0 0 3.2046 14.6838 -1.3993 C 0 0 0 0 0 0 3.0350 15.1264 -0.0796 C 0 0 0 0 0 0 2.8752 14.2401 0.9634 C 0 0 0 0 0 0 2.8716 12.8516 0.7572 C 0 0 0 0 0 0 2.7360 14.9260 2.1264 O 0 0 0 0 0 0 2.8102 16.2858 1.7805 C 0 0 0 0 0 0 3.0014 16.3975 0.3936 O 0 0 0 0 0 0 3.0580 -2.1426 -0.3446 H 0 0 0 0 0 0 2.4250 -2.2197 1.3104 H 0 0 0 0 0 0 1.4806 -2.8595 -0.0281 H 0 0 0 0 0 0 -0.2071 -1.5177 -0.9433 H 0 0 0 0 0 0 -1.3213 0.6682 -1.2602 H 0 0 0 0 0 0 -0.2753 2.7346 -0.4199 H 0 0 0 0 0 0 4.1252 1.2760 0.9493 H 0 0 0 0 0 0 3.3592 0.4743 2.3295 H 0 0 0 0 0 0 4.0565 -0.4618 1.0067 H 0 0 0 0 0 0 2.6804 2.6834 1.6102 H 0 0 0 0 0 0 3.8907 8.3218 -3.5995 H 0 0 0 0 0 0 5.0372 8.3254 -2.2641 H 0 0 0 0 0 0 3.9758 6.9419 -2.5235 H 0 0 0 0 0 0 3.0840 10.4024 0.1154 H 0 0 0 0 0 0 3.3466 12.9562 -2.6521 H 0 0 0 0 0 0 3.3333 15.3871 -2.2083 H 0 0 0 0 0 0 2.7441 12.1849 1.5967 H 0 0 0 0 0 0 3.6460 16.7521 2.3036 H 0 0 0 0 0 0 1.8834 16.7866 2.0629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03463338 > 16_R_15_19_18_17 > -2.03048 > 6.94279e-05 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03463338-3661 $$$$ ZINC03463763 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1141 1.3872 -0.0308 C 0 0 0 0 0 0 -0.0457 -0.1484 -0.0719 C 0 0 0 0 0 0 0.8003 -0.6309 -1.1754 N 0 0 0 0 0 0 0.1450 -0.8569 -2.4199 C 0 0 0 0 0 0 0.2662 0.1210 -3.4322 C 0 0 0 0 0 0 -0.3898 -0.0436 -4.6652 C 0 0 0 0 0 0 -1.1760 -1.1865 -4.8957 C 0 0 0 0 0 0 -1.3044 -2.1724 -3.8967 C 0 0 0 0 0 0 -0.6424 -2.0179 -2.6494 C 0 0 0 0 0 0 -0.7812 -3.0337 -1.6725 C 0 0 0 0 0 0 -1.5691 -4.1724 -1.9277 C 0 0 0 0 0 0 -2.2266 -4.3127 -3.1633 C 0 0 0 0 0 0 -2.0929 -3.3149 -4.1462 C 0 0 0 0 0 0 2.1351 -0.8605 -1.0545 C 0 0 0 0 0 0 2.8251 -1.2551 -1.9982 O 0 0 0 0 0 0 2.8111 -0.6304 0.3068 C 0 0 0 0 0 0 4.2225 -0.7474 0.1768 O 0 0 0 0 0 0 5.0083 -0.6300 1.2572 C 0 0 0 0 0 0 4.5461 -0.4171 2.3792 O 0 0 0 0 0 0 6.4677 -0.7864 0.9332 C 0 0 0 0 0 0 6.8452 -1.1816 -0.3762 C 0 0 0 0 0 0 8.1936 -1.3466 -0.7307 C 0 0 0 0 0 0 9.2025 -1.1183 0.2252 C 0 0 0 0 0 0 8.8477 -0.7252 1.5287 C 0 0 0 0 0 0 7.4875 -0.5527 1.9019 C 0 0 0 0 0 0 7.1229 -0.1576 3.1747 O 0 0 0 0 0 0 8.1304 0.0709 4.1493 C 0 0 0 0 0 0 10.4963 -1.2736 -0.1021 N 0 0 0 0 0 0 8.5955 -1.8378 -2.3396 Cl 0 0 0 0 0 0 0.8657 1.8407 0.1175 H 0 0 0 0 0 0 -0.5262 1.7857 -0.9588 H 0 0 0 0 0 0 -0.7586 1.7233 0.7820 H 0 0 0 0 0 0 0.2720 -0.5441 0.8927 H 0 0 0 0 0 0 -1.0583 -0.5321 -0.2073 H 0 0 0 0 0 0 0.8683 1.0025 -3.2656 H 0 0 0 0 0 0 -0.2883 0.7069 -5.4355 H 0 0 0 0 0 0 -1.6755 -1.3049 -5.8462 H 0 0 0 0 0 0 -0.2822 -2.9595 -0.7188 H 0 0 0 0 0 0 -1.6658 -4.9418 -1.1755 H 0 0 0 0 0 0 -2.8292 -5.1876 -3.3599 H 0 0 0 0 0 0 -2.5963 -3.4328 -5.0947 H 0 0 0 0 0 0 2.5650 0.3617 0.6863 H 0 0 0 0 0 0 2.4402 -1.3731 1.0154 H 0 0 0 0 0 0 6.1047 -1.3721 -1.1397 H 0 0 0 0 0 0 9.6436 -0.5529 2.2352 H 0 0 0 0 0 0 7.6594 0.3662 5.0868 H 0 0 0 0 0 0 8.7106 -0.8320 4.3438 H 0 0 0 0 0 0 8.8000 0.8783 3.8502 H 0 0 0 0 0 0 10.7184 -1.6667 -1.0081 H 0 0 0 0 0 0 11.2165 -1.3387 0.6010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03463763 > 46.7248 > 8.6146e-05 > 1 > ZINC03463763-3662 $$$$ ZINC03463895 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.4403 2.5256 6.4291 C 0 0 0 0 0 0 -7.0110 3.8789 6.4294 O 0 0 0 0 0 0 -5.8936 4.2132 5.6928 C 0 0 0 0 0 0 -5.1287 3.2777 4.9530 C 0 0 0 0 0 0 -3.9977 3.6906 4.2230 C 0 0 0 0 0 0 -3.6097 5.0508 4.2082 C 0 0 0 0 0 0 -4.3627 5.9793 4.9556 C 0 0 0 0 0 0 -5.4940 5.5677 5.6863 C 0 0 0 0 0 0 -6.3865 6.7474 6.5787 Cl 0 0 0 0 0 0 -2.4691 5.5373 3.5103 N 0 0 0 0 0 0 -1.8140 4.9880 2.4736 C 0 0 0 0 0 0 -2.1413 3.9360 1.9241 O 0 0 0 0 0 0 -0.6021 5.7759 1.9655 C 0 0 0 0 0 0 0.1278 5.0073 0.9570 N 0 0 0 0 0 0 1.1729 4.2234 1.2262 C 0 0 0 0 0 0 1.6873 4.0362 2.3302 O 0 0 0 0 0 0 1.6759 3.6359 -0.0892 C 0 0 1 0 0 0 3.2034 3.8043 -0.3096 C 0 0 0 0 0 0 3.8398 2.4202 -0.0293 C 0 0 0 0 0 0 2.6762 1.4660 -0.1089 C 0 0 0 0 0 0 1.4610 2.1419 -0.1415 C 0 0 0 0 0 0 0.2402 1.4449 -0.2299 C 0 0 0 0 0 0 0.2791 0.0341 -0.2746 C 0 0 0 0 0 0 1.5162 -0.6524 -0.2366 C 0 0 0 0 0 0 2.7319 0.0621 -0.1539 C 0 0 0 0 0 0 0.8459 4.3919 -1.0026 N 0 0 0 0 0 0 -0.0531 5.1419 -0.3630 C 0 0 0 0 0 0 -0.8796 5.8630 -0.9137 O 0 0 0 0 0 0 -8.3363 2.4334 7.0428 H 0 0 0 0 0 0 -7.6941 2.1873 5.4235 H 0 0 0 0 0 0 -6.6818 1.8663 6.8533 H 0 0 0 0 0 0 -5.3849 2.2301 4.9294 H 0 0 0 0 0 0 -3.4371 2.9394 3.6861 H 0 0 0 0 0 0 -4.0883 7.0233 4.9735 H 0 0 0 0 0 0 -2.1298 6.4394 3.8030 H 0 0 0 0 0 0 0.0510 6.0183 2.8055 H 0 0 0 0 0 0 -0.9439 6.7255 1.5505 H 0 0 0 0 0 0 3.3851 4.0569 -1.3546 H 0 0 0 0 0 0 3.6510 4.5969 0.2920 H 0 0 0 0 0 0 4.2627 2.3785 0.9754 H 0 0 0 0 0 0 4.6195 2.1678 -0.7485 H 0 0 0 0 0 0 -0.7039 1.9717 -0.2513 H 0 0 0 0 0 0 -0.6437 -0.5246 -0.3349 H 0 0 0 0 0 0 1.5307 -1.7321 -0.2699 H 0 0 0 0 0 0 3.6780 -0.4586 -0.1255 H 0 0 0 0 0 0 0.8737 4.2874 -2.0030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03463895 > 17_R_26_15_21_18 > -14.0123 > 7.81253e-05 > 1 > 17_R_26_15_21_18 > 17_R_26_15_21_18 > ZINC03463895-3663 $$$$ ZINC03463899 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0515 -10.4840 -3.3737 C 0 0 0 0 0 0 0.6412 -9.5953 -4.4021 O 0 0 0 0 0 0 0.2069 -8.3353 -4.0461 C 0 0 0 0 0 0 0.1130 -7.8835 -2.7066 C 0 0 0 0 0 0 -0.3404 -6.5823 -2.4165 C 0 0 0 0 0 0 -0.7023 -5.6986 -3.4600 C 0 0 0 0 0 0 -0.6215 -6.1528 -4.7922 C 0 0 0 0 0 0 -0.1688 -7.4540 -5.0838 C 0 0 0 0 0 0 -0.0822 -7.9583 -6.7339 Cl 0 0 0 0 0 0 -1.1862 -4.3779 -3.2433 N 0 0 0 0 0 0 -1.0337 -3.5857 -2.1686 C 0 0 0 0 0 0 -0.4016 -3.8977 -1.1594 O 0 0 0 0 0 0 -1.6984 -2.2085 -2.2627 C 0 0 0 0 0 0 -1.2146 -1.3294 -1.1981 N 0 0 0 0 0 0 -0.1946 -0.4813 -1.3365 C 0 0 0 0 0 0 0.4751 -0.2969 -2.3543 O 0 0 0 0 0 0 -0.0314 0.2824 -0.0255 C 0 0 2 0 0 0 0.0402 1.8234 -0.2005 C 0 0 0 0 0 0 1.5296 2.2130 -0.0294 C 0 0 0 0 0 0 2.1389 1.0157 0.6534 C 0 0 0 0 0 0 1.2688 -0.0694 0.6573 C 0 0 0 0 0 0 1.6293 -1.2918 1.2571 C 0 0 0 0 0 0 2.9073 -1.3934 1.8489 C 0 0 0 0 0 0 3.7933 -0.2898 1.8399 C 0 0 0 0 0 0 3.4138 0.9311 1.2395 C 0 0 0 0 0 0 -1.2145 -0.1943 0.6584 N 0 0 0 0 0 0 -1.8482 -1.1433 -0.0329 C 0 0 0 0 0 0 -2.8690 -1.7141 0.3395 O 0 0 0 0 0 0 0.2304 -10.7126 -2.6930 H 0 0 0 0 0 0 1.3791 -11.4227 -3.8204 H 0 0 0 0 0 0 1.8909 -10.0788 -2.8070 H 0 0 0 0 0 0 0.3804 -8.5175 -1.8758 H 0 0 0 0 0 0 -0.4083 -6.2876 -1.3796 H 0 0 0 0 0 0 -0.8982 -5.5069 -5.6118 H 0 0 0 0 0 0 -1.6609 -3.9536 -4.0238 H 0 0 0 0 0 0 -2.7803 -2.3341 -2.1956 H 0 0 0 0 0 0 -1.4949 -1.7683 -3.2402 H 0 0 0 0 0 0 -0.3769 2.1800 -1.1435 H 0 0 0 0 0 0 -0.5294 2.2978 0.5990 H 0 0 0 0 0 0 2.0131 2.3516 -0.9974 H 0 0 0 0 0 0 1.6566 3.1221 0.5592 H 0 0 0 0 0 0 0.9532 -2.1358 1.2559 H 0 0 0 0 0 0 3.2113 -2.3227 2.3087 H 0 0 0 0 0 0 4.7687 -0.3826 2.2948 H 0 0 0 0 0 0 4.0874 1.7757 1.2313 H 0 0 0 0 0 0 -1.4735 0.0829 1.5903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03463899 > 17_S_26_15_21_18 > -13.9902 > 5.32833e-05 > 1 > 17_S_26_15_21_18 > 17_S_26_15_21_18 > ZINC03463899-3664 $$$$ ZINC03464065 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4760 -1.6851 8.6525 C 0 0 0 0 0 0 4.4713 -1.4085 7.1585 C 0 0 0 0 0 0 5.7045 -1.1723 6.5163 C 0 0 0 0 0 0 5.7509 -0.9257 5.1340 C 0 0 0 0 0 0 4.5638 -0.9181 4.3829 C 0 0 0 0 0 0 3.3198 -1.1446 5.0085 C 0 0 0 0 0 0 3.2665 -1.3868 6.4065 C 0 0 0 0 0 0 1.9210 -1.6251 7.0869 C 0 0 0 0 0 0 2.1881 -1.1677 4.2785 N 0 0 0 0 0 0 1.7119 -0.4238 3.2055 C 0 0 0 0 0 0 2.4068 0.5100 2.5480 N 0 0 0 0 0 0 1.6697 1.0836 1.5221 N 0 0 0 0 0 0 0.4378 0.5693 1.4358 C 0 0 0 0 0 0 0.0756 -0.6766 2.6225 S 0 0 0 0 0 0 -0.7785 1.0556 0.2559 S 0 0 0 0 0 0 0.1933 2.2907 -0.6797 C 0 0 0 0 0 0 -0.5519 2.9522 -1.8404 C 0 0 0 0 0 0 0.0636 3.7123 -2.5825 O 0 0 0 0 0 0 -1.8535 2.6419 -1.9743 N 0 0 0 0 0 0 -2.8073 3.0808 -2.9336 C 0 0 0 0 0 0 -4.0269 2.3557 -3.0003 C 0 0 0 0 0 0 -5.0448 2.7203 -3.9103 C 0 0 0 0 0 0 -4.8138 3.8259 -4.7414 C 0 0 0 0 0 0 -3.6379 4.5426 -4.6801 C 0 0 0 0 0 0 -2.6102 4.2020 -3.7859 C 0 0 0 0 0 0 -3.6787 5.5579 -5.5802 O 0 0 0 0 0 0 -4.9240 5.4546 -6.2208 C 0 0 0 0 0 0 -5.6290 4.3655 -5.6820 O 0 0 0 0 0 0 3.9341 -2.6042 8.8766 H 0 0 0 0 0 0 5.4912 -1.8018 9.0328 H 0 0 0 0 0 0 4.0110 -0.8609 9.1939 H 0 0 0 0 0 0 6.6263 -1.1810 7.0802 H 0 0 0 0 0 0 6.6975 -0.7481 4.6456 H 0 0 0 0 0 0 4.6215 -0.7417 3.3188 H 0 0 0 0 0 0 1.6068 -2.6583 6.9405 H 0 0 0 0 0 0 1.9491 -1.4270 8.1567 H 0 0 0 0 0 0 1.1537 -0.9671 6.6790 H 0 0 0 0 0 0 1.4651 -1.7133 4.7168 H 0 0 0 0 0 0 1.0888 1.8141 -1.0803 H 0 0 0 0 0 0 0.5268 3.0768 -0.0013 H 0 0 0 0 0 0 -2.1733 1.9587 -1.3029 H 0 0 0 0 0 0 -4.1915 1.5061 -2.3539 H 0 0 0 0 0 0 -5.9719 2.1698 -3.9674 H 0 0 0 0 0 0 -1.7123 4.8002 -3.7686 H 0 0 0 0 0 0 -4.7727 5.3005 -7.2898 H 0 0 0 0 0 0 -5.4921 6.3725 -6.0654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03464065 > -3.85432 > 9.21041e-05 > 1 > ZINC03464065-3665 $$$$ ZINC03464085 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.0783 -6.8174 1.0013 C 0 0 0 0 0 0 5.7078 -7.1868 1.6035 C 0 0 0 0 0 0 4.4777 -6.4359 1.0224 C 0 0 1 0 0 0 4.5114 -4.9283 1.2953 C 0 0 0 0 0 0 4.6486 -4.4199 2.4098 O 0 0 0 0 0 0 4.4223 -4.2795 0.1336 N 0 0 0 0 0 0 4.4803 -5.1280 -0.8981 C 0 0 0 0 0 0 4.5211 -4.8287 -2.0876 O 0 0 0 0 0 0 4.5464 -6.3744 -0.4276 N 0 0 0 0 0 0 4.4823 -2.8233 -0.0008 C 0 0 0 0 0 0 3.0751 -2.2193 -0.0357 C 0 0 0 0 0 0 2.0883 -2.9548 -0.0347 O 0 0 0 0 0 0 3.0238 -0.8775 -0.0844 N 0 0 0 0 0 0 1.8886 -0.0205 -0.1158 C 0 0 0 0 0 0 0.5961 -0.4127 0.3093 C 0 0 0 0 0 0 -0.4732 0.5026 0.2722 C 0 0 0 0 0 0 -0.2687 1.8195 -0.1774 C 0 0 0 0 0 0 1.0202 2.2177 -0.6158 C 0 0 0 0 0 0 2.0889 1.3024 -0.5660 C 0 0 0 0 0 0 1.2556 3.4910 -1.0832 O 0 0 0 0 0 0 0.0800 4.2157 -1.4286 C 0 0 0 0 0 0 -0.9636 4.0637 -0.3110 C 0 0 0 0 0 0 -1.3307 2.6944 -0.1864 O 0 0 0 0 0 0 3.1544 -7.0280 1.5427 C 0 0 0 0 0 0 2.9130 -7.0962 2.9362 C 0 0 0 0 0 0 1.7141 -7.6399 3.4365 C 0 0 0 0 0 0 0.7372 -8.1264 2.5500 C 0 0 0 0 0 0 0.9613 -8.0668 1.1630 C 0 0 0 0 0 0 2.1602 -7.5233 0.6613 C 0 0 0 0 0 0 -0.7304 -8.7945 3.1616 Cl 0 0 0 0 0 0 7.1294 -7.0423 -0.0643 H 0 0 0 0 0 0 7.3048 -5.7592 1.1347 H 0 0 0 0 0 0 7.8736 -7.3824 1.4883 H 0 0 0 0 0 0 5.7528 -7.0311 2.6823 H 0 0 0 0 0 0 5.5572 -8.2587 1.4698 H 0 0 0 0 0 0 4.6088 -7.1857 -1.0187 H 0 0 0 0 0 0 5.0115 -2.5458 -0.9138 H 0 0 0 0 0 0 5.0406 -2.3861 0.8286 H 0 0 0 0 0 0 3.9159 -0.4156 -0.1526 H 0 0 0 0 0 0 0.3999 -1.4079 0.6797 H 0 0 0 0 0 0 -1.4545 0.1953 0.6018 H 0 0 0 0 0 0 3.0637 1.6298 -0.8949 H 0 0 0 0 0 0 0.3398 5.2654 -1.5663 H 0 0 0 0 0 0 -0.3138 3.8524 -2.3790 H 0 0 0 0 0 0 -0.5714 4.4302 0.6388 H 0 0 0 0 0 0 -1.8545 4.6485 -0.5403 H 0 0 0 0 0 0 3.6442 -6.7168 3.6360 H 0 0 0 0 0 0 1.5404 -7.6801 4.5018 H 0 0 0 0 0 0 0.2080 -8.4365 0.4827 H 0 0 0 0 0 0 2.2907 -7.4900 -0.4099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03464085 > 3_R_9_4_24_2 > -19.9638 > 8.68263e-05 > 1 > 3_R_9_4_24_2 > 3_R_9_4_24_2 > ZINC03464085-3666 $$$$ ZINC03464087 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.8401 -0.6613 -0.1782 C 0 0 0 0 0 0 -10.4940 0.7535 -0.6843 C 0 0 0 0 0 0 -9.1806 1.3768 -0.1356 C 0 0 2 0 0 0 -7.9267 0.6075 -0.5646 C 0 0 0 0 0 0 -7.6373 0.3302 -1.7304 O 0 0 0 0 0 0 -7.2463 0.2523 0.5258 N 0 0 0 0 0 0 -7.9315 0.5417 1.6371 C 0 0 0 0 0 0 -7.6171 0.2484 2.7865 O 0 0 0 0 0 0 -9.0634 1.1596 1.2961 N 0 0 0 0 0 0 -6.0222 -0.5493 0.5026 C 0 0 0 0 0 0 -4.7830 0.3508 0.5022 C 0 0 0 0 0 0 -4.8961 1.5542 0.7322 O 0 0 0 0 0 0 -3.6205 -0.2637 0.2261 N 0 0 0 0 0 0 -2.3110 0.2873 0.1587 C 0 0 0 0 0 0 -1.3425 -0.4353 -0.5701 C 0 0 0 0 0 0 -0.0212 0.0400 -0.6696 C 0 0 0 0 0 0 0.3520 1.2388 -0.0358 C 0 0 0 0 0 0 -0.6035 1.9545 0.7307 C 0 0 0 0 0 0 -1.9275 1.4820 0.8163 C 0 0 0 0 0 0 -0.2644 3.1125 1.3938 O 0 0 0 0 0 0 1.1356 3.3204 1.5402 C 0 0 0 0 0 0 1.8372 3.0472 0.2009 C 0 0 0 0 0 0 1.6473 1.6848 -0.1649 O 0 0 0 0 0 0 -9.0437 2.8572 -0.5383 C 0 0 0 0 0 0 -9.0795 3.2213 -1.9061 C 0 0 0 0 0 0 -8.9639 4.5688 -2.2988 C 0 0 0 0 0 0 -8.8121 5.5750 -1.3285 C 0 0 0 0 0 0 -8.7746 5.2305 0.0344 C 0 0 0 0 0 0 -8.8905 3.8830 0.4286 C 0 0 0 0 0 0 -8.6732 7.2257 -1.8081 Cl 0 0 0 0 0 0 -10.0599 -1.3807 -0.4288 H 0 0 0 0 0 0 -10.9859 -0.6835 0.9020 H 0 0 0 0 0 0 -11.7648 -1.0144 -0.6355 H 0 0 0 0 0 0 -11.3247 1.4147 -0.4347 H 0 0 0 0 0 0 -10.4579 0.7295 -1.7744 H 0 0 0 0 0 0 -9.7488 1.4657 1.9655 H 0 0 0 0 0 0 -6.0069 -1.1938 -0.3778 H 0 0 0 0 0 0 -5.9778 -1.2078 1.3717 H 0 0 0 0 0 0 -3.6959 -1.2364 -0.0222 H 0 0 0 0 0 0 -1.6041 -1.3552 -1.0720 H 0 0 0 0 0 0 0.7106 -0.5107 -1.2417 H 0 0 0 0 0 0 -2.6299 2.0490 1.4084 H 0 0 0 0 0 0 1.3081 4.3489 1.8574 H 0 0 0 0 0 0 1.5270 2.6698 2.3236 H 0 0 0 0 0 0 1.4468 3.6995 -0.5817 H 0 0 0 0 0 0 2.9059 3.2452 0.2839 H 0 0 0 0 0 0 -9.1825 2.4638 -2.6702 H 0 0 0 0 0 0 -8.9868 4.8320 -3.3461 H 0 0 0 0 0 0 -8.6527 6.0037 0.7788 H 0 0 0 0 0 0 -8.8501 3.6600 1.4842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03464087 > 3_S_9_4_24_2 > -19.4956 > 9.82162e-05 > 1 > 3_S_9_4_24_2 > 3_S_9_4_24_2 > ZINC03464087-3667 $$$$ ZINC03464223 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.6956 -1.7759 7.1537 C 0 0 0 0 0 0 3.0330 -1.4020 6.5366 C 0 0 0 0 0 0 4.1831 -1.3754 7.3542 C 0 0 0 0 0 0 5.4350 -1.0289 6.8127 C 0 0 0 0 0 0 5.5431 -0.7095 5.4472 C 0 0 0 0 0 0 4.4007 -0.7354 4.6258 C 0 0 0 0 0 0 3.1392 -1.0747 5.1624 C 0 0 0 0 0 0 2.0430 -1.1184 4.3815 N 0 0 0 0 0 0 1.5887 -0.3708 3.3014 C 0 0 0 0 0 0 2.2755 0.6032 2.6959 N 0 0 0 0 0 0 1.5650 1.1690 1.6472 N 0 0 0 0 0 0 0.3602 0.6087 1.4920 C 0 0 0 0 0 0 -0.0069 -0.6752 2.6359 S 0 0 0 0 0 0 -0.8179 1.0718 0.2649 S 0 0 0 0 0 0 0.1474 2.3617 -0.6008 C 0 0 0 0 0 0 -0.5677 3.0169 -1.7837 C 0 0 0 0 0 0 0.0523 3.8130 -2.4831 O 0 0 0 0 0 0 -1.8492 2.6616 -1.9836 N 0 0 0 0 0 0 -2.7735 3.0831 -2.9789 C 0 0 0 0 0 0 -3.9605 2.3149 -3.1154 C 0 0 0 0 0 0 -4.9482 2.6588 -4.0658 C 0 0 0 0 0 0 -4.7210 3.7879 -4.8657 C 0 0 0 0 0 0 -3.5771 4.5463 -4.7369 C 0 0 0 0 0 0 -2.5798 4.2269 -3.8014 C 0 0 0 0 0 0 -3.6145 5.5764 -5.6202 O 0 0 0 0 0 0 -4.8241 5.4394 -6.3202 C 0 0 0 0 0 0 -5.5116 4.3148 -5.8341 O 0 0 0 0 0 0 1.3238 -2.7047 6.7210 H 0 0 0 0 0 0 1.7804 -1.9174 8.2313 H 0 0 0 0 0 0 0.9627 -0.9877 6.9784 H 0 0 0 0 0 0 4.1124 -1.6196 8.4040 H 0 0 0 0 0 0 6.3118 -1.0088 7.4438 H 0 0 0 0 0 0 6.5018 -0.4451 5.0259 H 0 0 0 0 0 0 4.5073 -0.4950 3.5782 H 0 0 0 0 0 0 1.3206 -1.6998 4.7721 H 0 0 0 0 0 0 1.0789 1.9279 -0.9667 H 0 0 0 0 0 0 0.4175 3.1465 0.1067 H 0 0 0 0 0 0 -2.1738 1.9545 -1.3398 H 0 0 0 0 0 0 -4.1225 1.4475 -2.4923 H 0 0 0 0 0 0 -5.8502 2.0757 -4.1759 H 0 0 0 0 0 0 -1.7069 4.8575 -3.7316 H 0 0 0 0 0 0 -4.6178 5.3114 -7.3835 H 0 0 0 0 0 0 -5.4331 6.3325 -6.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03464223 > -4.34485 > 9.93445e-05 > 1 > ZINC03464223-3668 $$$$ ZINC03464263 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.8892 -1.0109 9.2462 C 0 0 0 0 0 0 4.8842 -1.1924 8.1231 C 0 0 0 0 0 0 5.2167 -0.7645 6.8213 C 0 0 0 0 0 0 4.3026 -0.9196 5.7631 C 0 0 0 0 0 0 3.0389 -1.5014 5.9945 C 0 0 0 0 0 0 2.7088 -1.9360 7.2947 C 0 0 0 0 0 0 3.6208 -1.7836 8.3611 C 0 0 0 0 0 0 3.2301 -2.2560 9.7504 C 0 0 0 0 0 0 2.1465 -1.6772 5.0019 N 0 0 0 0 0 0 1.8199 -0.9671 3.8520 C 0 0 0 0 0 0 2.4504 0.1293 3.4186 N 0 0 0 0 0 0 1.9014 0.6170 2.2416 N 0 0 0 0 0 0 0.8696 -0.1228 1.8202 C 0 0 0 0 0 0 0.4812 -1.4962 2.8470 S 0 0 0 0 0 0 -0.0731 0.1960 0.3649 S 0 0 0 0 0 0 0.8297 1.6594 -0.2584 C 0 0 0 0 0 0 0.2904 2.2401 -1.5668 C 0 0 0 0 0 0 0.9090 3.1513 -2.1095 O 0 0 0 0 0 0 -0.8423 1.6952 -2.0449 N 0 0 0 0 0 0 -1.5856 2.0049 -3.2172 C 0 0 0 0 0 0 -2.5738 1.0649 -3.6143 C 0 0 0 0 0 0 -3.3753 1.2862 -4.7571 C 0 0 0 0 0 0 -3.1673 2.4679 -5.4828 C 0 0 0 0 0 0 -2.2173 3.3916 -5.1027 C 0 0 0 0 0 0 -1.4074 3.1966 -3.9723 C 0 0 0 0 0 0 -2.2300 4.4371 -5.9683 O 0 0 0 0 0 0 -3.2210 4.1389 -6.9175 C 0 0 0 0 0 0 -3.8049 2.9015 -6.5991 O 0 0 0 0 0 0 5.4744 -0.3785 10.0313 H 0 0 0 0 0 0 6.1562 -1.9747 9.6798 H 0 0 0 0 0 0 6.8054 -0.5404 8.8884 H 0 0 0 0 0 0 6.1775 -0.3132 6.6220 H 0 0 0 0 0 0 4.5872 -0.5896 4.7750 H 0 0 0 0 0 0 1.7454 -2.3853 7.4846 H 0 0 0 0 0 0 3.2426 -1.4231 10.4537 H 0 0 0 0 0 0 2.2282 -2.6857 9.7601 H 0 0 0 0 0 0 3.9241 -3.0190 10.1033 H 0 0 0 0 0 0 1.4658 -2.3888 5.2120 H 0 0 0 0 0 0 1.8772 1.3966 -0.4112 H 0 0 0 0 0 0 0.8052 2.4470 0.4956 H 0 0 0 0 0 0 -1.1786 0.9206 -1.4912 H 0 0 0 0 0 0 -2.7233 0.1588 -3.0456 H 0 0 0 0 0 0 -4.1249 0.5729 -5.0651 H 0 0 0 0 0 0 -0.6848 3.9538 -3.7097 H 0 0 0 0 0 0 -2.7717 4.0875 -7.9100 H 0 0 0 0 0 0 -3.9838 4.9183 -6.9066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03464263 > -0.716472 > 8.44629e-05 > 1 > ZINC03464263-3669 $$$$ ZINC03464289 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.9331 -1.8092 -11.0074 C 0 0 0 0 0 0 4.1892 -0.4660 -10.8663 C 0 0 0 0 0 0 4.0475 0.0920 -9.4230 C 0 0 1 0 0 0 3.1956 -0.8019 -8.5152 C 0 0 0 0 0 0 2.0553 -1.1874 -8.7808 O 0 0 0 0 0 0 3.9117 -1.1264 -7.4381 N 0 0 0 0 0 0 5.1747 -0.7032 -7.5534 C 0 0 0 0 0 0 6.0949 -0.9329 -6.7745 O 0 0 0 0 0 0 5.3000 -0.0275 -8.6966 N 0 0 0 0 0 0 3.4426 -2.0194 -6.3775 C 0 0 0 0 0 0 2.8498 -1.2206 -5.2126 C 0 0 0 0 0 0 2.8599 0.0097 -5.2404 O 0 0 0 0 0 0 2.3600 -1.9549 -4.1995 N 0 0 0 0 0 0 1.7408 -1.5228 -2.9947 C 0 0 0 0 0 0 1.1451 -0.2503 -2.8304 C 0 0 0 0 0 0 0.5316 0.0940 -1.6110 C 0 0 0 0 0 0 0.4906 -0.8158 -0.5375 C 0 0 0 0 0 0 1.0766 -2.0938 -0.7067 C 0 0 0 0 0 0 1.6904 -2.4415 -1.9257 C 0 0 0 0 0 0 -0.1300 -0.3921 0.6168 O 0 0 0 0 0 0 -0.1704 -1.2820 1.7224 C 0 0 0 0 0 0 3.4797 1.5238 -9.4223 C 0 0 0 0 0 0 2.2316 1.7869 -10.0369 C 0 0 0 0 0 0 1.6953 3.0889 -10.0559 C 0 0 0 0 0 0 2.4005 4.1502 -9.4615 C 0 0 0 0 0 0 3.6417 3.9063 -8.8472 C 0 0 0 0 0 0 4.1795 2.6043 -8.8277 C 0 0 0 0 0 0 1.7460 5.7455 -9.4865 Cl 0 0 0 0 0 0 4.9610 -2.1219 -12.0516 H 0 0 0 0 0 0 5.9655 -1.7415 -10.6637 H 0 0 0 0 0 0 4.4409 -2.6032 -10.4450 H 0 0 0 0 0 0 3.2001 -0.5719 -11.3142 H 0 0 0 0 0 0 4.7079 0.2739 -11.4769 H 0 0 0 0 0 0 6.1661 0.3795 -9.0060 H 0 0 0 0 0 0 4.2639 -2.6349 -6.0069 H 0 0 0 0 0 0 2.6868 -2.7060 -6.7622 H 0 0 0 0 0 0 2.4896 -2.9492 -4.2870 H 0 0 0 0 0 0 1.1381 0.4783 -3.6272 H 0 0 0 0 0 0 0.0838 1.0704 -1.4984 H 0 0 0 0 0 0 1.0681 -2.8271 0.0846 H 0 0 0 0 0 0 2.1296 -3.4230 -2.0253 H 0 0 0 0 0 0 -0.7212 -2.1921 1.4814 H 0 0 0 0 0 0 0.8332 -1.5442 2.0600 H 0 0 0 0 0 0 -0.6817 -0.7984 2.5546 H 0 0 0 0 0 0 1.6659 0.9845 -10.4890 H 0 0 0 0 0 0 0.7391 3.2744 -10.5229 H 0 0 0 0 0 0 4.1804 4.7215 -8.3866 H 0 0 0 0 0 0 5.1317 2.4581 -8.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03464289 > 3_R_9_4_22_2 > -27.7249 > 6.78682e-05 > 1 > 3_R_9_4_22_2 > 3_R_9_4_22_2 > ZINC03464289-3670 $$$$ ZINC03464294 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9197 11.5816 0.2562 C 0 0 0 0 0 0 -4.9343 10.5499 0.7890 C 0 0 0 0 0 0 -4.7816 9.0983 0.2561 C 0 0 2 0 0 0 -3.4619 8.4414 0.6749 C 0 0 0 0 0 0 -3.0576 8.3555 1.8363 O 0 0 0 0 0 0 -2.8173 8.0358 -0.4196 N 0 0 0 0 0 0 -3.4393 8.4526 -1.5276 C 0 0 0 0 0 0 -3.0407 8.3250 -2.6812 O 0 0 0 0 0 0 -4.5553 9.0949 -1.1789 N 0 0 0 0 0 0 -1.4909 7.4177 -0.4071 C 0 0 0 0 0 0 -1.6028 5.8903 -0.3844 C 0 0 0 0 0 0 -2.6864 5.3497 -0.6033 O 0 0 0 0 0 0 -0.4661 5.2310 -0.1036 N 0 0 0 0 0 0 -0.2391 3.8303 -0.0169 C 0 0 0 0 0 0 -1.0657 2.8614 -0.6324 C 0 0 0 0 0 0 -0.7601 1.4919 -0.5182 C 0 0 0 0 0 0 0.3706 1.0587 0.1999 C 0 0 0 0 0 0 1.2044 2.0298 0.8058 C 0 0 0 0 0 0 0.9017 3.4007 0.6926 C 0 0 0 0 0 0 0.5903 -0.2998 0.2585 O 0 0 0 0 0 0 1.7099 -0.7670 0.9963 C 0 0 0 0 0 0 -5.9632 8.2091 0.6865 C 0 0 0 0 0 0 -6.2711 8.0631 2.0608 C 0 0 0 0 0 0 -7.3513 7.2618 2.4785 C 0 0 0 0 0 0 -8.1429 6.5945 1.5273 C 0 0 0 0 0 0 -7.8510 6.7289 0.1582 C 0 0 0 0 0 0 -6.7708 7.5303 -0.2611 C 0 0 0 0 0 0 -9.4676 5.6154 2.0376 Cl 0 0 0 0 0 0 -2.8943 11.2992 0.4965 H 0 0 0 0 0 0 -3.9921 11.7038 -0.8248 H 0 0 0 0 0 0 -4.0993 12.5595 0.7037 H 0 0 0 0 0 0 -5.9367 10.9060 0.5485 H 0 0 0 0 0 0 -4.8801 10.5453 1.8786 H 0 0 0 0 0 0 -5.1851 9.5089 -1.8448 H 0 0 0 0 0 0 -0.9224 7.7564 0.4606 H 0 0 0 0 0 0 -0.9203 7.7147 -1.2886 H 0 0 0 0 0 0 0.3217 5.8125 0.1295 H 0 0 0 0 0 0 -1.9372 3.1426 -1.2044 H 0 0 0 0 0 0 -1.4022 0.7628 -0.9900 H 0 0 0 0 0 0 2.0838 1.7487 1.3638 H 0 0 0 0 0 0 1.5550 4.1183 1.1662 H 0 0 0 0 0 0 1.7369 -1.8559 0.9571 H 0 0 0 0 0 0 2.6463 -0.3989 0.5752 H 0 0 0 0 0 0 1.6452 -0.4766 2.0458 H 0 0 0 0 0 0 -5.6689 8.5565 2.8105 H 0 0 0 0 0 0 -7.5713 7.1544 3.5306 H 0 0 0 0 0 0 -8.4567 6.2118 -0.5715 H 0 0 0 0 0 0 -6.5762 7.6020 -1.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03464294 > 3_S_9_4_22_2 > -27.7259 > 6.35025e-05 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC03464294-3671 $$$$ ZINC03464328 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.5858 1.1518 1.5717 C 0 0 0 0 0 0 3.2843 1.8640 1.1499 C 0 0 0 0 0 0 2.3680 1.0870 0.1648 C 0 0 1 0 0 0 3.0330 0.8480 -1.1962 C 0 0 0 0 0 0 3.3766 1.7368 -1.9779 O 0 0 0 0 0 0 3.1647 -0.4653 -1.3850 N 0 0 0 0 0 0 2.6364 -1.1580 -0.3714 C 0 0 0 0 0 0 2.5323 -2.3787 -0.2976 O 0 0 0 0 0 0 2.2314 -0.3025 0.5679 N 0 0 0 0 0 0 3.6815 -1.0701 -2.6128 C 0 0 0 0 0 0 5.1893 -1.3213 -2.5046 C 0 0 0 0 0 0 5.7835 -1.0695 -1.4561 O 0 0 0 0 0 0 5.7755 -1.8020 -3.6139 N 0 0 0 0 0 0 7.1388 -2.1431 -3.8332 C 0 0 0 0 0 0 8.0472 -2.4587 -2.7813 C 0 0 0 0 0 0 9.3872 -2.8117 -3.0606 C 0 0 0 0 0 0 9.7898 -2.8494 -4.4034 C 0 0 0 0 0 0 8.9150 -2.5572 -5.4274 C 0 0 0 0 0 0 7.5793 -2.2041 -5.1786 C 0 0 0 0 0 0 9.5541 -2.6736 -6.6191 O 0 0 0 0 0 0 10.8734 -3.0468 -6.3118 C 0 0 0 0 0 0 11.0065 -3.1584 -4.9180 O 0 0 0 0 0 0 1.0115 1.7936 -0.0252 C 0 0 0 0 0 0 -0.2159 1.1433 0.2614 C 0 0 0 0 0 0 -1.4424 1.8149 0.0901 C 0 0 0 0 0 0 -1.4636 3.1448 -0.3664 C 0 0 0 0 0 0 -0.2549 3.8040 -0.6517 C 0 0 0 0 0 0 0.9718 3.1340 -0.4801 C 0 0 0 0 0 0 -2.9667 3.9635 -0.5757 Cl 0 0 0 0 0 0 5.2165 0.9188 0.7123 H 0 0 0 0 0 0 5.1707 1.7850 2.2391 H 0 0 0 0 0 0 4.3877 0.2200 2.1017 H 0 0 0 0 0 0 3.5471 2.8300 0.7165 H 0 0 0 0 0 0 2.7157 2.0925 2.0519 H 0 0 0 0 0 0 1.8246 -0.5929 1.4406 H 0 0 0 0 0 0 3.1760 -2.0162 -2.8133 H 0 0 0 0 0 0 3.4834 -0.4217 -3.4679 H 0 0 0 0 0 0 5.1743 -1.8816 -4.4178 H 0 0 0 0 0 0 7.7349 -2.4443 -1.7477 H 0 0 0 0 0 0 10.0795 -3.0485 -2.2666 H 0 0 0 0 0 0 6.9215 -1.9809 -6.0049 H 0 0 0 0 0 0 11.1017 -4.0056 -6.7789 H 0 0 0 0 0 0 11.5645 -2.2901 -6.6852 H 0 0 0 0 0 0 -0.2440 0.1233 0.6142 H 0 0 0 0 0 0 -2.3720 1.3100 0.3093 H 0 0 0 0 0 0 -0.2697 4.8247 -1.0049 H 0 0 0 0 0 0 1.8880 3.6578 -0.7141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03464328 > 3_R_9_4_23_2 > -15.4789 > 7.48204e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03464328-3672 $$$$ ZINC03464332 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.3450 4.0803 -2.3975 C 0 0 0 0 0 0 -1.2958 4.7753 -1.0215 C 0 0 0 0 0 0 -0.6482 3.9618 0.1327 C 0 0 2 0 0 0 0.8382 3.6733 -0.1102 C 0 0 0 0 0 0 1.7171 4.5328 -0.2000 O 0 0 0 0 0 0 1.0110 2.3541 -0.1973 N 0 0 0 0 0 0 -0.1360 1.6987 0.0053 C 0 0 0 0 0 0 -0.2796 0.4815 0.0699 O 0 0 0 0 0 0 -1.1220 2.5879 0.1301 N 0 0 0 0 0 0 2.3140 1.7052 -0.3436 C 0 0 0 0 0 0 2.6417 1.4674 -1.8216 C 0 0 0 0 0 0 1.8184 1.7554 -2.6905 O 0 0 0 0 0 0 3.8599 0.9574 -2.0683 N 0 0 0 0 0 0 4.4540 0.6171 -3.3151 C 0 0 0 0 0 0 5.8697 0.5043 -3.3454 C 0 0 0 0 0 0 6.5485 0.1510 -4.5336 C 0 0 0 0 0 0 5.7779 -0.0934 -5.6795 C 0 0 0 0 0 0 4.4029 0.0016 -5.6595 C 0 0 0 0 0 0 3.7034 0.3512 -4.4933 C 0 0 0 0 0 0 3.9102 -0.2927 -6.8897 O 0 0 0 0 0 0 5.0267 -0.5704 -7.6949 C 0 0 0 0 0 0 6.1931 -0.4471 -6.9217 O 0 0 0 0 0 0 -0.8367 4.6596 1.4940 C 0 0 0 0 0 0 -0.3669 5.9824 1.6797 C 0 0 0 0 0 0 -0.5366 6.6446 2.9110 C 0 0 0 0 0 0 -1.1840 5.9951 3.9767 C 0 0 0 0 0 0 -1.6605 4.6828 3.8084 C 0 0 0 0 0 0 -1.4906 4.0191 2.5773 C 0 0 0 0 0 0 -1.3928 6.8042 5.4851 Cl 0 0 0 0 0 0 -0.3479 3.8164 -2.7537 H 0 0 0 0 0 0 -1.9418 3.1684 -2.3731 H 0 0 0 0 0 0 -1.7906 4.7380 -3.1440 H 0 0 0 0 0 0 -2.3158 5.0363 -0.7374 H 0 0 0 0 0 0 -0.7712 5.7249 -1.1357 H 0 0 0 0 0 0 -2.0850 2.3295 0.2614 H 0 0 0 0 0 0 3.0960 2.3189 0.1064 H 0 0 0 0 0 0 2.3246 0.7489 0.1819 H 0 0 0 0 0 0 4.4513 0.8470 -1.2610 H 0 0 0 0 0 0 6.4521 0.6957 -2.4561 H 0 0 0 0 0 0 7.6247 0.0695 -4.5638 H 0 0 0 0 0 0 2.6255 0.4005 -4.5215 H 0 0 0 0 0 0 5.0617 0.1352 -8.5258 H 0 0 0 0 0 0 4.9516 -1.5855 -8.0865 H 0 0 0 0 0 0 0.1416 6.4983 0.8772 H 0 0 0 0 0 0 -0.1678 7.6518 3.0396 H 0 0 0 0 0 0 -2.1582 4.1854 4.6281 H 0 0 0 0 0 0 -1.8715 3.0127 2.4898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03464332 > 3_S_9_4_23_2 > -15.1908 > 0.000114715 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03464332-3673 $$$$ ZINC03464350 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7718 3.4243 -2.7365 C 0 0 0 0 0 0 1.0940 4.1540 -1.4169 C 0 0 0 0 0 0 0.7233 3.4023 -0.1085 C 0 0 1 0 0 0 -0.7850 3.1812 0.0496 C 0 0 0 0 0 0 -1.6347 4.0721 -0.0129 O 0 0 0 0 0 0 -1.0136 1.8770 0.2079 N 0 0 0 0 0 0 0.1058 1.1668 0.0335 C 0 0 0 0 0 0 0.1988 -0.0569 0.0183 O 0 0 0 0 0 0 1.1193 2.0064 -0.1835 N 0 0 0 0 0 0 -2.3465 1.2850 0.3299 C 0 0 0 0 0 0 -2.7289 1.0974 1.8014 C 0 0 0 0 0 0 -1.9228 1.3781 2.6880 O 0 0 0 0 0 0 -3.9597 0.6040 2.0188 N 0 0 0 0 0 0 -4.6132 0.3268 3.2508 C 0 0 0 0 0 0 -5.7216 -0.5471 3.2126 C 0 0 0 0 0 0 -6.4325 -0.8543 4.3890 C 0 0 0 0 0 0 -6.0464 -0.2829 5.6157 C 0 0 0 0 0 0 -4.9509 0.5993 5.6625 C 0 0 0 0 0 0 -4.2387 0.9075 4.4872 C 0 0 0 0 0 0 1.2752 4.1237 1.1354 C 0 0 0 0 0 0 0.9242 5.4733 1.3806 C 0 0 0 0 0 0 1.4219 6.1566 2.5070 C 0 0 0 0 0 0 2.2812 5.5009 3.4061 C 0 0 0 0 0 0 2.6404 4.1607 3.1770 C 0 0 0 0 0 0 2.1433 3.4760 2.0506 C 0 0 0 0 0 0 2.8931 6.3373 4.7845 Cl 0 0 0 0 0 0 1.3165 2.4841 -2.8260 H 0 0 0 0 0 0 -0.2931 3.2079 -2.8273 H 0 0 0 0 0 0 1.0507 4.0410 -3.5913 H 0 0 0 0 0 0 0.5983 5.1256 -1.4312 H 0 0 0 0 0 0 2.1625 4.3721 -1.4030 H 0 0 0 0 0 0 2.0627 1.7019 -0.3529 H 0 0 0 0 0 0 -3.0914 1.9172 -0.1563 H 0 0 0 0 0 0 -2.3817 0.3176 -0.1736 H 0 0 0 0 0 0 -4.4760 0.3550 1.1915 H 0 0 0 0 0 0 -6.0343 -0.9974 2.2820 H 0 0 0 0 0 0 -7.2750 -1.5294 4.3507 H 0 0 0 0 0 0 -6.5906 -0.5178 6.5192 H 0 0 0 0 0 0 -4.6544 1.0449 6.6010 H 0 0 0 0 0 0 -3.4124 1.5990 4.5589 H 0 0 0 0 0 0 0.2550 5.9937 0.7100 H 0 0 0 0 0 0 1.1409 7.1843 2.6852 H 0 0 0 0 0 0 3.2968 3.6563 3.8710 H 0 0 0 0 0 0 2.4378 2.4463 1.9144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03464350 > 3_R_9_4_20_2 > -26.1781 > 0.000132258 > 1 > 3_R_9_4_20_2 > 3_R_9_4_20_2 > ZINC03464350-3674 $$$$ ZINC03464354 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2947 1.5562 -4.7016 C 0 0 0 0 0 0 -0.5459 2.8132 -4.4002 C 0 0 0 0 0 0 -1.4071 2.7694 -3.1075 C 0 0 2 0 0 0 -0.5665 2.6761 -1.8296 C 0 0 0 0 0 0 0.3459 3.4495 -1.5315 O 0 0 0 0 0 0 -0.9518 1.6023 -1.1392 N 0 0 0 0 0 0 -1.8309 0.8725 -1.8341 C 0 0 0 0 0 0 -2.2923 -0.2178 -1.5110 O 0 0 0 0 0 0 -2.0923 1.4942 -2.9849 N 0 0 0 0 0 0 -0.3266 1.1625 0.1088 C 0 0 0 0 0 0 -1.0828 1.7140 1.3214 C 0 0 0 0 0 0 -2.1716 2.2668 1.1680 O 0 0 0 0 0 0 -0.4682 1.5556 2.5058 N 0 0 0 0 0 0 -0.9013 1.9431 3.8035 C 0 0 0 0 0 0 0.0814 2.0310 4.8135 C 0 0 0 0 0 0 -0.2729 2.3898 6.1285 C 0 0 0 0 0 0 -1.6171 2.6563 6.4487 C 0 0 0 0 0 0 -2.6061 2.5593 5.4523 C 0 0 0 0 0 0 -2.2536 2.2009 4.1367 C 0 0 0 0 0 0 -2.3560 3.9794 -3.0175 C 0 0 0 0 0 0 -1.8287 5.2927 -3.0582 C 0 0 0 0 0 0 -2.6765 6.4148 -2.9854 C 0 0 0 0 0 0 -4.0672 6.2410 -2.8725 C 0 0 0 0 0 0 -4.6075 4.9434 -2.8312 C 0 0 0 0 0 0 -3.7605 3.8201 -2.9041 C 0 0 0 0 0 0 -5.1067 7.6144 -2.7859 Cl 0 0 0 0 0 0 -0.3290 0.6739 -4.8471 H 0 0 0 0 0 0 0.8745 1.6950 -5.6145 H 0 0 0 0 0 0 1.0011 1.3421 -3.8990 H 0 0 0 0 0 0 -1.2036 2.9925 -5.2515 H 0 0 0 0 0 0 0.1234 3.6738 -4.3625 H 0 0 0 0 0 0 -2.7197 1.1280 -3.6804 H 0 0 0 0 0 0 -0.3137 0.0729 0.1680 H 0 0 0 0 0 0 0.7138 1.4891 0.1485 H 0 0 0 0 0 0 0.4522 1.1507 2.4618 H 0 0 0 0 0 0 1.1191 1.8322 4.5892 H 0 0 0 0 0 0 0.4873 2.4614 6.8928 H 0 0 0 0 0 0 -1.8905 2.9323 7.4571 H 0 0 0 0 0 0 -3.6400 2.7581 5.6947 H 0 0 0 0 0 0 -3.0407 2.1236 3.4015 H 0 0 0 0 0 0 -0.7619 5.4506 -3.1321 H 0 0 0 0 0 0 -2.2602 7.4112 -3.0115 H 0 0 0 0 0 0 -5.6756 4.8110 -2.7396 H 0 0 0 0 0 0 -4.2143 2.8413 -2.8625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03464354 > 3_S_9_4_20_2 > -26.1684 > 0.000106359 > 1 > 3_S_9_4_20_2 > 3_S_9_4_20_2 > ZINC03464354-3675 $$$$ ZINC03464400 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.5372 10.1255 -0.8680 C 0 0 0 0 0 0 4.1844 10.4049 -1.5531 C 0 0 0 0 0 0 2.9619 9.6176 -1.0052 C 0 0 1 0 0 0 3.0804 8.1041 -1.2147 C 0 0 0 0 0 0 3.3007 7.5621 -2.2997 O 0 0 0 0 0 0 2.9605 7.4966 -0.0336 N 0 0 0 0 0 0 2.9242 8.3857 0.9643 C 0 0 0 0 0 0 2.9157 8.1357 2.1659 O 0 0 0 0 0 0 2.9568 9.6149 0.4475 N 0 0 0 0 0 0 3.0826 6.0514 0.1629 C 0 0 0 0 0 0 1.7062 5.3794 0.1562 C 0 0 0 0 0 0 0.6871 6.0648 0.0765 O 0 0 0 0 0 0 1.7233 4.0407 0.2449 N 0 0 0 0 0 0 0.6602 3.0992 0.2665 C 0 0 0 0 0 0 -0.7114 3.4356 0.1619 C 0 0 0 0 0 0 -1.6918 2.4273 0.1921 C 0 0 0 0 0 0 -1.3122 1.0804 0.3257 C 0 0 0 0 0 0 0.0493 0.7392 0.4287 C 0 0 0 0 0 0 1.0470 1.7457 0.3995 C 0 0 0 0 0 0 2.4016 1.4891 0.4941 O 0 0 0 0 0 0 2.8208 0.1385 0.6278 C 0 0 0 0 0 0 1.6418 10.1248 -1.6156 C 0 0 0 0 0 0 1.4701 10.1258 -3.0210 C 0 0 0 0 0 0 0.2753 10.5917 -3.6031 C 0 0 0 0 0 0 -0.7672 11.0665 -2.7879 C 0 0 0 0 0 0 -0.6128 11.0731 -1.3902 C 0 0 0 0 0 0 0.5819 10.6075 -0.8066 C 0 0 0 0 0 0 -2.2299 11.6394 -3.4997 Cl 0 0 0 0 0 0 5.8192 9.0752 -0.9471 H 0 0 0 0 0 0 6.3299 10.7095 -1.3364 H 0 0 0 0 0 0 5.5218 10.3925 0.1890 H 0 0 0 0 0 0 4.2930 10.2108 -2.6211 H 0 0 0 0 0 0 3.9773 11.4725 -1.4704 H 0 0 0 0 0 0 2.9505 10.4501 1.0078 H 0 0 0 0 0 0 3.5782 5.8348 1.1107 H 0 0 0 0 0 0 3.7014 5.6098 -0.6200 H 0 0 0 0 0 0 2.6316 3.6069 0.3123 H 0 0 0 0 0 0 -1.0415 4.4573 0.0564 H 0 0 0 0 0 0 -2.7364 2.6918 0.1118 H 0 0 0 0 0 0 -2.0668 0.3075 0.3485 H 0 0 0 0 0 0 0.3006 -0.3051 0.5293 H 0 0 0 0 0 0 2.5208 -0.4595 -0.2338 H 0 0 0 0 0 0 3.9085 0.1034 0.6893 H 0 0 0 0 0 0 2.4253 -0.3137 1.5384 H 0 0 0 0 0 0 2.2530 9.7536 -3.6666 H 0 0 0 0 0 0 0.1555 10.5808 -4.6765 H 0 0 0 0 0 0 -1.4162 11.4337 -0.7646 H 0 0 0 0 0 0 0.6581 10.6231 0.2702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03464400 > 3_R_9_4_22_2 > -32.3122 > 6.67131e-05 > 1 > 3_R_9_4_22_2 > 3_R_9_4_22_2 > ZINC03464400-3676 $$$$ ZINC03464402 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4167 3.8778 -2.5325 C 0 0 0 0 0 0 -1.4388 4.4246 -1.0905 C 0 0 0 0 0 0 -0.8796 3.4790 0.0081 C 0 0 2 0 0 0 0.6131 3.1789 -0.1754 C 0 0 0 0 0 0 1.5111 4.0216 -0.1228 O 0 0 0 0 0 0 0.7647 1.8716 -0.3897 N 0 0 0 0 0 0 -0.4053 1.2289 -0.3252 C 0 0 0 0 0 0 -0.5777 0.0159 -0.3979 O 0 0 0 0 0 0 -1.3794 2.1259 -0.1671 N 0 0 0 0 0 0 2.0605 1.2057 -0.5243 C 0 0 0 0 0 0 2.4658 1.0896 -1.9974 C 0 0 0 0 0 0 1.7291 1.5379 -2.8764 O 0 0 0 0 0 0 3.6420 0.4838 -2.2198 N 0 0 0 0 0 0 4.3267 0.2036 -3.4322 C 0 0 0 0 0 0 3.8412 0.5306 -4.7216 C 0 0 0 0 0 0 4.5959 0.2097 -5.8645 C 0 0 0 0 0 0 5.8364 -0.4380 -5.7296 C 0 0 0 0 0 0 6.3243 -0.7662 -4.4510 C 0 0 0 0 0 0 5.5734 -0.4483 -3.2915 C 0 0 0 0 0 0 5.9854 -0.7384 -2.0047 O 0 0 0 0 0 0 7.2354 -1.3903 -1.8313 C 0 0 0 0 0 0 -1.1385 4.0366 1.4215 C 0 0 0 0 0 0 -0.6546 5.3200 1.7732 C 0 0 0 0 0 0 -0.8875 5.8552 3.0548 C 0 0 0 0 0 0 -1.6131 5.1162 4.0056 C 0 0 0 0 0 0 -2.1044 3.8415 3.6720 C 0 0 0 0 0 0 -1.8714 3.3047 2.3904 C 0 0 0 0 0 0 -1.8997 5.7699 5.5754 Cl 0 0 0 0 0 0 -1.8023 4.6209 -3.2307 H 0 0 0 0 0 0 -0.4047 3.6264 -2.8543 H 0 0 0 0 0 0 -2.0316 2.9840 -2.6395 H 0 0 0 0 0 0 -2.4690 4.6811 -0.8414 H 0 0 0 0 0 0 -0.8895 5.3669 -1.0727 H 0 0 0 0 0 0 -2.3534 1.8802 -0.1200 H 0 0 0 0 0 0 2.8311 1.7576 0.0165 H 0 0 0 0 0 0 2.0229 0.2081 -0.0836 H 0 0 0 0 0 0 4.1452 0.1682 -1.4043 H 0 0 0 0 0 0 2.8941 1.0268 -4.8653 H 0 0 0 0 0 0 4.2192 0.4623 -6.8452 H 0 0 0 0 0 0 6.4146 -0.6837 -6.6087 H 0 0 0 0 0 0 7.2799 -1.2630 -4.3888 H 0 0 0 0 0 0 7.2453 -2.3689 -2.3133 H 0 0 0 0 0 0 8.0574 -0.7870 -2.2192 H 0 0 0 0 0 0 7.4158 -1.5462 -0.7677 H 0 0 0 0 0 0 -0.0864 5.9024 1.0613 H 0 0 0 0 0 0 -0.5070 6.8334 3.3105 H 0 0 0 0 0 0 -2.6620 3.2751 4.4035 H 0 0 0 0 0 0 -2.2659 2.3231 2.1749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03464402 > 3_S_9_4_22_2 > -32.7795 > 7.42834e-05 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC03464402-3677 $$$$ ZINC03464412 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3972 3.9641 2.8375 C 0 0 0 0 0 0 -0.6571 4.7434 1.5326 C 0 0 0 0 0 0 -0.4616 3.9519 0.2097 C 0 0 1 0 0 0 0.9866 3.5026 -0.0119 C 0 0 0 0 0 0 1.9658 4.2512 0.0104 O 0 0 0 0 0 0 1.0058 2.1797 -0.1773 N 0 0 0 0 0 0 -0.2012 1.6485 0.0452 C 0 0 0 0 0 0 -0.4807 0.4538 0.0692 O 0 0 0 0 0 0 -1.0638 2.6330 0.3019 N 0 0 0 0 0 0 2.2281 1.3945 -0.3530 C 0 0 0 0 0 0 2.5386 1.2000 -1.8401 C 0 0 0 0 0 0 1.6786 1.4461 -2.6851 O 0 0 0 0 0 0 3.7804 0.7709 -2.1217 N 0 0 0 0 0 0 4.3640 0.4894 -3.3869 C 0 0 0 0 0 0 5.7720 0.4949 -3.4691 C 0 0 0 0 0 0 6.4225 0.2052 -4.6848 C 0 0 0 0 0 0 5.6734 -0.1064 -5.8439 C 0 0 0 0 0 0 4.2637 -0.1262 -5.7551 C 0 0 0 0 0 0 3.6127 0.1649 -4.5407 C 0 0 0 0 0 0 6.3250 -0.4196 -7.1489 C 0 0 0 0 0 0 5.7021 -0.7286 -8.1630 O 0 0 0 0 0 0 7.8466 -0.3491 -7.2187 C 0 0 0 0 0 0 -0.9470 4.7572 -1.0102 C 0 0 0 0 0 0 -0.4077 6.0410 -1.2667 C 0 0 0 0 0 0 -0.8409 6.7996 -2.3713 C 0 0 0 0 0 0 -1.8228 6.2865 -3.2370 C 0 0 0 0 0 0 -2.3689 5.0131 -2.9966 C 0 0 0 0 0 0 -1.9366 4.2533 -1.8919 C 0 0 0 0 0 0 -2.3560 7.2159 -4.5883 Cl 0 0 0 0 0 0 -0.5417 4.6109 3.7033 H 0 0 0 0 0 0 -1.0768 3.1190 2.9498 H 0 0 0 0 0 0 0.6241 3.5849 2.8837 H 0 0 0 0 0 0 -0.0171 5.6268 1.5264 H 0 0 0 0 0 0 -1.6788 5.1238 1.5636 H 0 0 0 0 0 0 -2.0350 2.4757 0.5111 H 0 0 0 0 0 0 3.0692 1.8875 0.1372 H 0 0 0 0 0 0 2.1261 0.4139 0.1146 H 0 0 0 0 0 0 4.3986 0.6926 -1.3313 H 0 0 0 0 0 0 6.3696 0.7308 -2.6006 H 0 0 0 0 0 0 7.5017 0.2273 -4.7066 H 0 0 0 0 0 0 3.6684 -0.3676 -6.6253 H 0 0 0 0 0 0 2.5334 0.1259 -4.5179 H 0 0 0 0 0 0 8.1927 0.6496 -6.9547 H 0 0 0 0 0 0 8.2918 -1.0748 -6.5390 H 0 0 0 0 0 0 8.1847 -0.5733 -8.2302 H 0 0 0 0 0 0 0.3571 6.4506 -0.6222 H 0 0 0 0 0 0 -0.4169 7.7752 -2.5586 H 0 0 0 0 0 0 -3.1196 4.6177 -3.6652 H 0 0 0 0 0 0 -2.3761 3.2779 -1.7464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03464412 > 3_R_9_4_23_2 > -22.0292 > 0.00014036 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03464412-3678 $$$$ ZINC03464416 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4087 3.9817 -2.3908 C 0 0 0 0 0 0 -1.3331 4.7005 -1.0282 C 0 0 0 0 0 0 -0.6627 3.9072 0.1271 C 0 0 2 0 0 0 0.8188 3.6148 -0.1395 C 0 0 0 0 0 0 1.6955 4.4728 -0.2614 O 0 0 0 0 0 0 0.9907 2.2944 -0.2071 N 0 0 0 0 0 0 -0.1518 1.6423 0.0290 C 0 0 0 0 0 0 -0.2936 0.4264 0.1178 O 0 0 0 0 0 0 -1.1357 2.5334 0.1573 N 0 0 0 0 0 0 2.2913 1.6440 -0.3673 C 0 0 0 0 0 0 2.5958 1.3922 -1.8479 C 0 0 0 0 0 0 1.7460 1.6403 -2.7036 O 0 0 0 0 0 0 3.8241 0.9162 -2.1120 N 0 0 0 0 0 0 4.4012 0.5753 -3.3656 C 0 0 0 0 0 0 5.8088 0.5302 -3.4425 C 0 0 0 0 0 0 6.4524 0.1807 -4.6461 C 0 0 0 0 0 0 5.6964 -0.1411 -5.7979 C 0 0 0 0 0 0 4.2866 -0.1099 -5.7140 C 0 0 0 0 0 0 3.6425 0.2406 -4.5117 C 0 0 0 0 0 0 6.3406 -0.5163 -7.0901 C 0 0 0 0 0 0 5.7099 -0.8266 -8.0991 O 0 0 0 0 0 0 7.8640 -0.5107 -7.1532 C 0 0 0 0 0 0 -0.8251 4.6284 1.4795 C 0 0 0 0 0 0 -0.3530 5.9545 1.6331 C 0 0 0 0 0 0 -0.4989 6.6377 2.8558 C 0 0 0 0 0 0 -1.1243 6.0063 3.9453 C 0 0 0 0 0 0 -1.6028 4.6910 3.8091 C 0 0 0 0 0 0 -1.4567 4.0062 2.5865 C 0 0 0 0 0 0 -1.3039 6.8411 5.4434 Cl 0 0 0 0 0 0 -2.0047 3.0703 -2.3390 H 0 0 0 0 0 0 -1.8690 4.6264 -3.1398 H 0 0 0 0 0 0 -0.4186 3.7116 -2.7616 H 0 0 0 0 0 0 -2.3475 4.9662 -0.7290 H 0 0 0 0 0 0 -0.8113 5.6481 -1.1691 H 0 0 0 0 0 0 -2.0958 2.2770 0.3118 H 0 0 0 0 0 0 3.0795 2.2622 0.0656 H 0 0 0 0 0 0 2.3106 0.6923 0.1662 H 0 0 0 0 0 0 4.4368 0.8403 -1.3170 H 0 0 0 0 0 0 6.4117 0.7723 -2.5794 H 0 0 0 0 0 0 7.5319 0.1654 -4.6643 H 0 0 0 0 0 0 3.6860 -0.3582 -6.5785 H 0 0 0 0 0 0 2.5625 0.2383 -4.4917 H 0 0 0 0 0 0 8.2499 0.4812 -6.9205 H 0 0 0 0 0 0 8.2758 -1.2309 -6.4471 H 0 0 0 0 0 0 8.1973 -0.7824 -8.1546 H 0 0 0 0 0 0 0.1390 6.4567 0.8118 H 0 0 0 0 0 0 -0.1286 7.6472 2.9597 H 0 0 0 0 0 0 -2.0837 4.2076 4.6469 H 0 0 0 0 0 0 -1.8384 2.9983 2.5239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03464416 > 3_S_9_4_23_2 > -22.5733 > 0.000101715 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03464416-3679 $$$$ ZINC03464620 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.2147 2.1177 1.0966 C 0 0 0 0 0 0 -0.2377 1.5184 0.0653 C 0 0 1 0 0 0 -0.5432 1.9974 -1.3556 C 0 0 0 0 0 0 -1.6405 1.8976 -1.9076 O 0 0 0 0 0 0 0.5465 2.5802 -1.8563 N 0 0 0 0 0 0 1.5005 2.6969 -0.9267 C 0 0 0 0 0 0 2.5781 3.2704 -1.0540 O 0 0 0 0 0 0 1.0698 2.1341 0.2037 N 0 0 0 0 0 0 0.6078 3.2104 -3.1759 C 0 0 0 0 0 0 1.1471 2.2320 -4.2237 C 0 0 0 0 0 0 1.5908 1.1384 -3.8752 O 0 0 0 0 0 0 1.1114 2.6679 -5.4942 N 0 0 0 0 0 0 1.5218 2.0041 -6.6835 C 0 0 0 0 0 0 1.6388 0.5876 -6.7908 C 0 0 0 0 0 0 2.0312 -0.0185 -8.0059 C 0 0 0 0 0 0 2.2927 0.8167 -9.1018 C 0 0 0 0 0 0 2.1707 2.1864 -9.0102 C 0 0 0 0 0 0 1.7826 2.8144 -7.8163 C 0 0 0 0 0 0 2.4739 2.7513 -10.2066 O 0 0 0 0 0 0 2.7984 1.6853 -11.0625 C 0 0 0 0 0 0 2.6765 0.4765 -10.3578 O 0 0 0 0 0 0 -0.2029 -0.0190 0.1199 C 0 0 0 0 0 0 -1.3959 -0.7582 -0.0505 C 0 0 0 0 0 0 -1.3923 -2.1653 0.0027 C 0 0 0 0 0 0 -0.1879 -2.8740 0.2303 C 0 0 0 0 0 0 1.0008 -2.1381 0.3993 C 0 0 0 0 0 0 0.9994 -0.7310 0.3470 C 0 0 0 0 0 0 -0.0823 -4.2472 0.3008 O 0 0 0 0 0 0 -1.1748 -5.0449 0.1581 C 0 0 0 0 0 0 -2.0989 -4.8059 1.1222 F 0 0 0 0 0 0 -1.7506 -4.8952 -1.0608 F 0 0 0 0 0 0 -0.9360 1.8357 2.1119 H 0 0 0 0 0 0 -1.2337 3.2072 1.0464 H 0 0 0 0 0 0 -2.2359 1.7741 0.9292 H 0 0 0 0 0 0 1.6209 2.0961 1.0447 H 0 0 0 0 0 0 -0.3820 3.5556 -3.4795 H 0 0 0 0 0 0 1.2511 4.0914 -3.1496 H 0 0 0 0 0 0 0.7910 3.6147 -5.6154 H 0 0 0 0 0 0 1.4237 -0.0581 -5.9524 H 0 0 0 0 0 0 2.1238 -1.0909 -8.0905 H 0 0 0 0 0 0 1.6974 3.8899 -7.7800 H 0 0 0 0 0 0 3.8235 1.7993 -11.4172 H 0 0 0 0 0 0 2.1198 1.6808 -11.9164 H 0 0 0 0 0 0 -2.3301 -0.2482 -0.2381 H 0 0 0 0 0 0 -2.3304 -2.6804 -0.1390 H 0 0 0 0 0 0 1.9288 -2.6641 0.5686 H 0 0 0 0 0 0 1.9406 -0.2186 0.4769 H 0 0 0 0 0 0 -0.8616 -6.0838 0.2504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 48 1 0 0 0 M END > ZINC03464620 > 2_R_8_3_22_1 > -20.7925 > 7.86029e-05 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC03464620-3680 $$$$ ZINC03464653 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.2473 7.8248 0.9884 C 0 0 0 0 0 0 -1.1272 7.1258 1.7847 C 0 0 1 0 0 0 0.2338 7.7866 1.5545 C 0 0 0 0 0 0 0.7409 7.9760 0.4474 O 0 0 0 0 0 0 0.7320 8.1652 2.7320 N 0 0 0 0 0 0 -0.1605 7.9889 3.7119 C 0 0 0 0 0 0 -0.0346 8.3260 4.8853 O 0 0 0 0 0 0 -1.2581 7.4311 3.1979 N 0 0 0 0 0 0 1.9948 8.8870 2.8958 C 0 0 0 0 0 0 3.1441 7.9200 3.1957 C 0 0 0 0 0 0 2.9107 6.7262 3.3832 O 0 0 0 0 0 0 4.3641 8.4770 3.2366 N 0 0 0 0 0 0 5.6388 7.9005 3.4812 C 0 0 0 0 0 0 5.8654 6.5205 3.7040 C 0 0 0 0 0 0 7.1691 6.0456 3.9357 C 0 0 0 0 0 0 8.2528 6.9410 3.9458 C 0 0 0 0 0 0 8.0347 8.3135 3.7232 C 0 0 0 0 0 0 6.7258 8.8047 3.4883 C 0 0 0 0 0 0 6.4332 10.1359 3.2607 O 0 0 0 0 0 0 7.5052 11.0678 3.2595 C 0 0 0 0 0 0 -1.0531 5.6183 1.4851 C 0 0 0 0 0 0 -1.1700 4.6471 2.5084 C 0 0 0 0 0 0 -1.1067 3.2737 2.2044 C 0 0 0 0 0 0 -0.9283 2.8287 0.8804 C 0 0 0 0 0 0 -0.8104 3.7971 -0.1458 C 0 0 0 0 0 0 -0.8730 5.1711 0.1561 C 0 0 0 0 0 0 -0.8819 1.4641 0.6858 O 0 0 0 0 0 0 -0.7231 0.9359 -0.5576 C 0 0 0 0 0 0 0.4534 1.3129 -1.1174 F 0 0 0 0 0 0 -1.7429 1.2817 -1.3827 F 0 0 0 0 0 0 -3.2223 7.3992 1.2254 H 0 0 0 0 0 0 -2.2879 8.8930 1.2053 H 0 0 0 0 0 0 -2.0978 7.7244 -0.0871 H 0 0 0 0 0 0 -2.0674 7.1995 3.7487 H 0 0 0 0 0 0 2.2292 9.4561 1.9946 H 0 0 0 0 0 0 1.9198 9.6099 3.7098 H 0 0 0 0 0 0 4.4089 9.4717 3.0745 H 0 0 0 0 0 0 5.0599 5.8027 3.7013 H 0 0 0 0 0 0 7.3341 4.9913 4.1050 H 0 0 0 0 0 0 9.2534 6.5742 4.1238 H 0 0 0 0 0 0 8.8917 8.9685 3.7377 H 0 0 0 0 0 0 7.1139 12.0666 3.0662 H 0 0 0 0 0 0 8.0118 11.0944 4.2252 H 0 0 0 0 0 0 8.2298 10.8413 2.4761 H 0 0 0 0 0 0 -1.3016 4.9317 3.5414 H 0 0 0 0 0 0 -1.1929 2.5475 2.9993 H 0 0 0 0 0 0 -0.6665 3.5106 -1.1766 H 0 0 0 0 0 0 -0.7672 5.8848 -0.6485 H 0 0 0 0 0 0 -0.7174 -0.1500 -0.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC03464653 > 2_R_8_3_21_1 > -38.084 > 6.75054e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03464653-3681 $$$$ ZINC03464655 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1878 10.4292 1.1059 C 0 0 0 0 0 0 3.0224 9.5976 0.5337 C 0 0 2 0 0 0 3.0784 8.1410 0.9996 C 0 0 0 0 0 0 3.1360 7.7855 2.1781 O 0 0 0 0 0 0 3.1139 7.3484 -0.0721 N 0 0 0 0 0 0 3.2385 8.0625 -1.1956 C 0 0 0 0 0 0 3.3907 7.6203 -2.3303 O 0 0 0 0 0 0 3.2311 9.3596 -0.8831 N 0 0 0 0 0 0 3.2319 5.8907 -0.0121 C 0 0 0 0 0 0 1.8543 5.2256 -0.0880 C 0 0 0 0 0 0 0.8526 5.9079 -0.3015 O 0 0 0 0 0 0 1.8512 3.8953 0.0869 N 0 0 0 0 0 0 0.7804 2.9622 0.0839 C 0 0 0 0 0 0 -0.5833 3.3071 -0.0789 C 0 0 0 0 0 0 -1.5728 2.3074 -0.0652 C 0 0 0 0 0 0 -1.2101 0.9607 0.1116 C 0 0 0 0 0 0 0.1433 0.6114 0.2759 C 0 0 0 0 0 0 1.1499 1.6094 0.2641 C 0 0 0 0 0 0 2.4973 1.3448 0.4202 O 0 0 0 0 0 0 2.8988 -0.0051 0.6057 C 0 0 0 0 0 0 1.6512 10.2159 0.8582 C 0 0 0 0 0 0 1.2861 10.4565 2.2027 C 0 0 0 0 0 0 0.0410 11.0292 2.5260 C 0 0 0 0 0 0 -0.8767 11.3794 1.5062 C 0 0 0 0 0 0 -0.5139 11.1390 0.1669 C 0 0 0 0 0 0 0.7309 10.5670 -0.1586 C 0 0 0 0 0 0 -2.1159 11.9453 1.7209 O 0 0 0 0 0 0 -2.5529 12.2254 2.9782 C 0 0 0 0 0 0 -2.6494 11.1059 3.7378 F 0 0 0 0 0 0 -1.7465 13.1211 3.6009 F 0 0 0 0 0 0 5.1542 9.9797 0.8735 H 0 0 0 0 0 0 4.1847 11.4410 0.7007 H 0 0 0 0 0 0 4.1280 10.5102 2.1917 H 0 0 0 0 0 0 3.3083 10.0915 -1.5690 H 0 0 0 0 0 0 3.7287 5.5853 0.9103 H 0 0 0 0 0 0 3.8479 5.5223 -0.8341 H 0 0 0 0 0 0 2.7483 3.4612 0.2435 H 0 0 0 0 0 0 -0.9006 4.3293 -0.2145 H 0 0 0 0 0 0 -2.6113 2.5783 -0.1901 H 0 0 0 0 0 0 -1.9717 0.1943 0.1220 H 0 0 0 0 0 0 0.3814 -0.4322 0.4098 H 0 0 0 0 0 0 2.6300 -0.6227 -0.2524 H 0 0 0 0 0 0 3.9826 -0.0468 0.7138 H 0 0 0 0 0 0 2.4616 -0.4307 1.5099 H 0 0 0 0 0 0 1.9588 10.1893 3.0053 H 0 0 0 0 0 0 -0.1891 11.1865 3.5689 H 0 0 0 0 0 0 -1.2050 11.3956 -0.6224 H 0 0 0 0 0 0 0.9540 10.3991 -1.2013 H 0 0 0 0 0 0 -3.5466 12.6658 2.9111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC03464655 > 2_S_8_3_21_1 > -38.0841 > 9.97303e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03464655-3682 $$$$ ZINC03464934 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9926 10.7209 0.5158 C 0 0 0 0 0 0 0.2779 10.0218 0.0182 C 0 0 0 0 0 0 1.5645 10.6793 0.5665 C 0 0 0 0 0 0 2.9076 10.0220 0.1428 C 0 0 1 0 0 0 3.0394 8.5781 0.6414 C 0 0 0 0 0 0 3.0594 8.2386 1.8264 O 0 0 0 0 0 0 3.1249 7.7660 -0.4126 N 0 0 0 0 0 0 3.1240 8.4539 -1.5585 C 0 0 0 0 0 0 3.2758 7.9936 -2.6862 O 0 0 0 0 0 0 2.9263 9.7435 -1.2838 N 0 0 0 0 0 0 3.3444 6.3229 -0.3187 C 0 0 0 0 0 0 2.0097 5.5706 -0.2922 C 0 0 0 0 0 0 0.9551 6.1756 -0.4844 O 0 0 0 0 0 0 2.0917 4.2545 -0.0348 N 0 0 0 0 0 0 1.0463 3.2928 0.0495 C 0 0 0 0 0 0 1.3202 2.0990 0.7524 C 0 0 0 0 0 0 0.3409 1.0925 0.8623 C 0 0 0 0 0 0 -0.9196 1.2674 0.2607 C 0 0 0 0 0 0 -1.1991 2.4464 -0.4538 C 0 0 0 0 0 0 -0.2216 3.4540 -0.5635 C 0 0 0 0 0 0 -2.4082 2.6064 -1.0412 F 0 0 0 0 0 0 4.1180 10.8557 0.6056 C 0 0 0 0 0 0 4.2902 11.1467 1.9804 C 0 0 0 0 0 0 5.3817 11.9159 2.4263 C 0 0 0 0 0 0 6.3183 12.4115 1.5017 C 0 0 0 0 0 0 6.1605 12.1357 0.1316 C 0 0 0 0 0 0 5.0690 11.3656 -0.3146 C 0 0 0 0 0 0 -1.8834 10.2366 0.1142 H 0 0 0 0 0 0 -1.0621 10.6877 1.6036 H 0 0 0 0 0 0 -1.0172 11.7668 0.2086 H 0 0 0 0 0 0 0.2799 10.0349 -1.0723 H 0 0 0 0 0 0 0.2359 8.9709 0.3100 H 0 0 0 0 0 0 1.5044 10.7004 1.6555 H 0 0 0 0 0 0 1.5771 11.7240 0.2536 H 0 0 0 0 0 0 2.8680 10.4566 -1.9905 H 0 0 0 0 0 0 3.9150 6.0856 0.5806 H 0 0 0 0 0 0 3.9340 5.9698 -1.1663 H 0 0 0 0 0 0 3.0149 3.9158 0.1820 H 0 0 0 0 0 0 2.2811 1.9462 1.2225 H 0 0 0 0 0 0 0.5555 0.1853 1.4081 H 0 0 0 0 0 0 -1.6748 0.4993 0.3404 H 0 0 0 0 0 0 -0.4688 4.3383 -1.1311 H 0 0 0 0 0 0 3.5867 10.7692 2.7094 H 0 0 0 0 0 0 5.5003 12.1236 3.4800 H 0 0 0 0 0 0 7.1564 13.0019 1.8433 H 0 0 0 0 0 0 6.8790 12.5166 -0.5800 H 0 0 0 0 0 0 4.9836 11.1777 -1.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03464934 > 4_R_10_5_22_3 > -22.8123 > 9.32565e-05 > 1 > 4_R_10_5_22_3 > 4_R_10_5_22_3 > ZINC03464934-3683 $$$$ ZINC03464941 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3807 7.3289 -1.4300 C 0 0 0 0 0 0 -2.0136 7.0184 -0.8092 C 0 0 0 0 0 0 -1.8976 5.5483 -0.3471 C 0 0 0 0 0 0 -0.5565 5.1421 0.3253 C 0 0 2 0 0 0 -0.2904 5.9152 1.6223 C 0 0 0 0 0 0 -0.9991 5.8696 2.6299 O 0 0 0 0 0 0 0.8212 6.6361 1.4721 N 0 0 0 0 0 0 1.3803 6.4251 0.2767 C 0 0 0 0 0 0 2.4496 6.8794 -0.1193 O 0 0 0 0 0 0 0.5800 5.6325 -0.4368 N 0 0 0 0 0 0 1.4299 7.4341 2.5361 C 0 0 0 0 0 0 0.9229 8.8794 2.4912 C 0 0 0 0 0 0 0.2011 9.2526 1.5663 O 0 0 0 0 0 0 1.3082 9.6592 3.5155 N 0 0 0 0 0 0 1.0166 11.0312 3.7577 C 0 0 0 0 0 0 0.6343 11.9419 2.7417 C 0 0 0 0 0 0 0.3807 13.2920 3.0540 C 0 0 0 0 0 0 0.5140 13.7485 4.3790 C 0 0 0 0 0 0 0.9056 12.8542 5.3912 C 0 0 0 0 0 0 1.1594 11.5043 5.0808 C 0 0 0 0 0 0 1.0415 13.2911 6.6650 F 0 0 0 0 0 0 -0.4908 3.6253 0.5885 C 0 0 0 0 0 0 0.5336 2.8153 0.0355 C 0 0 0 0 0 0 0.5654 1.4287 0.2806 C 0 0 0 0 0 0 -0.4255 0.8287 1.0782 C 0 0 0 0 0 0 -1.4499 1.6179 1.6309 C 0 0 0 0 0 0 -1.4823 3.0038 1.3854 C 0 0 0 0 0 0 -3.5704 6.7067 -2.3051 H 0 0 0 0 0 0 -4.1870 7.1596 -0.7155 H 0 0 0 0 0 0 -3.4346 8.3711 -1.7464 H 0 0 0 0 0 0 -1.8501 7.6936 0.0325 H 0 0 0 0 0 0 -1.2374 7.2490 -1.5397 H 0 0 0 0 0 0 -2.0609 4.9023 -1.2105 H 0 0 0 0 0 0 -2.7198 5.3355 0.3376 H 0 0 0 0 0 0 0.7825 5.3467 -1.3795 H 0 0 0 0 0 0 1.2041 6.9993 3.5112 H 0 0 0 0 0 0 2.5167 7.4355 2.4381 H 0 0 0 0 0 0 1.8315 9.1905 4.2372 H 0 0 0 0 0 0 0.5356 11.6294 1.7123 H 0 0 0 0 0 0 0.0858 13.9778 2.2732 H 0 0 0 0 0 0 0.3205 14.7830 4.6220 H 0 0 0 0 0 0 1.4575 10.8392 5.8772 H 0 0 0 0 0 0 1.3120 3.2364 -0.5827 H 0 0 0 0 0 0 1.3527 0.8233 -0.1452 H 0 0 0 0 0 0 -0.3999 -0.2350 1.2665 H 0 0 0 0 0 0 -2.2118 1.1614 2.2462 H 0 0 0 0 0 0 -2.2743 3.5924 1.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03464941 > 4_S_10_5_22_3 > -22.9759 > 0.000132527 > 1 > 4_S_10_5_22_3 > 4_S_10_5_22_3 > ZINC03464941-3684 $$$$ ZINC03464947 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.6375 -1.9215 -0.3859 C 0 0 0 0 0 0 6.5899 -0.4493 0.0396 C 0 0 0 0 0 0 7.7715 0.3666 -0.5318 C 0 0 0 0 0 0 7.7957 1.8806 -0.1812 C 0 0 1 0 0 0 6.5796 2.6326 -0.7348 C 0 0 0 0 0 0 6.3031 2.7443 -1.9309 O 0 0 0 0 0 0 5.8828 3.1326 0.2862 N 0 0 0 0 0 0 6.4772 2.8729 1.4547 C 0 0 0 0 0 0 6.1196 3.2714 2.5592 O 0 0 0 0 0 0 7.5362 2.0938 1.2331 N 0 0 0 0 0 0 4.7042 3.9859 0.1357 C 0 0 0 0 0 0 3.4193 3.1517 0.1658 C 0 0 0 0 0 0 3.4756 1.9353 0.3421 O 0 0 0 0 0 0 2.2812 3.8402 -0.0083 N 0 0 0 0 0 0 0.9321 3.3903 -0.0371 C 0 0 0 0 0 0 0.5177 2.0409 0.0956 C 0 0 0 0 0 0 -0.8518 1.7135 0.0498 C 0 0 0 0 0 0 -1.8159 2.7229 -0.1285 C 0 0 0 0 0 0 -1.4108 4.0646 -0.2621 C 0 0 0 0 0 0 -0.0430 4.3927 -0.2165 C 0 0 0 0 0 0 0.3451 5.6844 -0.3459 F 0 0 0 0 0 0 -1.2449 0.4252 0.1767 F 0 0 0 0 0 0 9.0978 2.5522 -0.6585 C 0 0 0 0 0 0 9.4542 2.5068 -2.0278 C 0 0 0 0 0 0 10.6443 3.1032 -2.4862 C 0 0 0 0 0 0 11.5013 3.7520 -1.5794 C 0 0 0 0 0 0 11.1650 3.8030 -0.2147 C 0 0 0 0 0 0 9.9741 3.2071 0.2439 C 0 0 0 0 0 0 7.5516 -2.4057 -0.0410 H 0 0 0 0 0 0 5.7934 -2.4724 0.0306 H 0 0 0 0 0 0 6.5926 -2.0213 -1.4709 H 0 0 0 0 0 0 6.5863 -0.4001 1.1290 H 0 0 0 0 0 0 5.6410 -0.0211 -0.2880 H 0 0 0 0 0 0 7.7789 0.2506 -1.6165 H 0 0 0 0 0 0 8.7014 -0.0838 -0.1828 H 0 0 0 0 0 0 8.1335 1.7511 1.9660 H 0 0 0 0 0 0 4.7532 4.5390 -0.8038 H 0 0 0 0 0 0 4.6678 4.7288 0.9342 H 0 0 0 0 0 0 2.3813 4.8365 -0.1369 H 0 0 0 0 0 0 1.2207 1.2346 0.2326 H 0 0 0 0 0 0 -2.8636 2.4628 -0.1625 H 0 0 0 0 0 0 -2.1456 4.8437 -0.3997 H 0 0 0 0 0 0 8.8063 2.0203 -2.7436 H 0 0 0 0 0 0 10.8975 3.0637 -3.5359 H 0 0 0 0 0 0 12.4146 4.2103 -1.9307 H 0 0 0 0 0 0 11.8230 4.3008 0.4831 H 0 0 0 0 0 0 9.7534 3.2676 1.2989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03464947 > 4_R_10_5_23_3 > -34.497 > 0.000127497 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03464947-3685 $$$$ ZINC03464951 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.4949 -2.0981 -0.9150 C 0 0 0 0 0 0 -6.5294 -0.6136 -0.5334 C 0 0 0 0 0 0 -7.6557 0.1549 -1.2608 C 0 0 0 0 0 0 -7.7538 1.6771 -0.9629 C 0 0 2 0 0 0 -6.4995 2.4442 -1.3980 C 0 0 0 0 0 0 -6.0904 2.5287 -2.5577 O 0 0 0 0 0 0 -5.9356 2.9911 -0.3205 N 0 0 0 0 0 0 -6.6539 2.7496 0.7803 C 0 0 0 0 0 0 -6.4342 3.1887 1.9054 O 0 0 0 0 0 0 -7.6628 1.9374 0.4643 N 0 0 0 0 0 0 -4.7669 3.8698 -0.3626 C 0 0 0 0 0 0 -3.4755 3.0703 -0.1603 C 0 0 0 0 0 0 -3.5244 1.8584 0.0466 O 0 0 0 0 0 0 -2.3407 3.7827 -0.2251 N 0 0 0 0 0 0 -0.9875 3.3672 -0.0861 C 0 0 0 0 0 0 -0.5608 2.0334 0.1352 C 0 0 0 0 0 0 0.8118 1.7403 0.2558 C 0 0 0 0 0 0 1.7672 2.7688 0.1569 C 0 0 0 0 0 0 1.3501 4.0951 -0.0639 C 0 0 0 0 0 0 -0.0209 4.3889 -0.1846 C 0 0 0 0 0 0 -0.4205 5.6660 -0.3979 F 0 0 0 0 0 0 1.2166 0.4667 0.4670 F 0 0 0 0 0 0 -9.0073 2.3009 -1.6062 C 0 0 0 0 0 0 -9.2035 2.2071 -3.0051 C 0 0 0 0 0 0 -10.3463 2.7592 -3.6144 C 0 0 0 0 0 0 -11.3158 3.4114 -2.8319 C 0 0 0 0 0 0 -11.1394 3.5101 -1.4400 C 0 0 0 0 0 0 -9.9958 2.9585 -0.8304 C 0 0 0 0 0 0 -7.4314 -2.5956 -0.6614 H 0 0 0 0 0 0 -6.3238 -2.2277 -1.9842 H 0 0 0 0 0 0 -5.6919 -2.6148 -0.3882 H 0 0 0 0 0 0 -5.5590 -0.1705 -0.7641 H 0 0 0 0 0 0 -6.6516 -0.5331 0.5473 H 0 0 0 0 0 0 -8.6091 -0.3093 -1.0059 H 0 0 0 0 0 0 -7.5362 0.0077 -2.3351 H 0 0 0 0 0 0 -8.3323 1.6005 1.1348 H 0 0 0 0 0 0 -4.8388 4.6360 0.4112 H 0 0 0 0 0 0 -4.7203 4.3944 -1.3185 H 0 0 0 0 0 0 -2.4477 4.7721 -0.3955 H 0 0 0 0 0 0 -1.2567 1.2133 0.2164 H 0 0 0 0 0 0 2.8175 2.5349 0.2505 H 0 0 0 0 0 0 2.0782 4.8887 -0.1414 H 0 0 0 0 0 0 -8.4671 1.7173 -3.6268 H 0 0 0 0 0 0 -10.4767 2.6832 -4.6843 H 0 0 0 0 0 0 -12.1930 3.8357 -3.2990 H 0 0 0 0 0 0 -11.8839 4.0105 -0.8376 H 0 0 0 0 0 0 -9.8987 3.0550 0.2404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03464951 > 4_S_10_5_23_3 > -34.497 > 0.000105265 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03464951-3686 $$$$ ZINC03465187 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9329 3.8094 0.9133 C 0 0 0 0 0 0 1.1486 2.3091 0.6818 C 0 0 0 0 0 0 -0.1775 1.5559 0.4319 C 0 0 0 0 0 0 -0.0612 0.0309 0.1555 C 0 0 1 0 0 0 0.7357 -0.2776 -1.1175 C 0 0 0 0 0 0 0.4139 0.0737 -2.2544 O 0 0 0 0 0 0 1.8220 -0.9761 -0.7852 N 0 0 0 0 0 0 1.8540 -1.2313 0.5263 C 0 0 0 0 0 0 2.6829 -1.9187 1.1155 O 0 0 0 0 0 0 0.8307 -0.6069 1.1098 N 0 0 0 0 0 0 2.7729 -1.5241 -1.7522 C 0 0 0 0 0 0 3.9380 -0.5557 -1.9817 C 0 0 0 0 0 0 3.9939 0.5032 -1.3570 O 0 0 0 0 0 0 4.8478 -0.9541 -2.8838 N 0 0 0 0 0 0 6.0340 -0.3154 -3.3352 C 0 0 0 0 0 0 6.4888 0.9557 -2.9042 C 0 0 0 0 0 0 7.6840 1.4910 -3.4243 C 0 0 0 0 0 0 8.4301 0.7679 -4.3730 C 0 0 0 0 0 0 7.9828 -0.4934 -4.8051 C 0 0 0 0 0 0 6.7898 -1.0299 -4.2871 C 0 0 0 0 0 0 6.3581 -2.2457 -4.7040 F 0 0 0 0 0 0 9.5772 1.2862 -4.8697 F 0 0 0 0 0 0 -1.4466 -0.6405 0.0903 C 0 0 0 0 0 0 -2.4058 -0.1895 -0.8482 C 0 0 0 0 0 0 -3.6821 -0.7795 -0.9191 C 0 0 0 0 0 0 -4.0219 -1.8293 -0.0474 C 0 0 0 0 0 0 -3.0828 -2.2872 0.8942 C 0 0 0 0 0 0 -1.8057 -1.6976 0.9648 C 0 0 0 0 0 0 0.2982 3.9903 1.7812 H 0 0 0 0 0 0 1.8834 4.3151 1.0867 H 0 0 0 0 0 0 0.4627 4.2793 0.0488 H 0 0 0 0 0 0 1.6644 1.8923 1.5475 H 0 0 0 0 0 0 1.8228 2.1793 -0.1665 H 0 0 0 0 0 0 -0.6935 2.0323 -0.4029 H 0 0 0 0 0 0 -0.8245 1.7018 1.2977 H 0 0 0 0 0 0 0.6557 -0.6380 2.0996 H 0 0 0 0 0 0 3.1653 -2.4796 -1.4001 H 0 0 0 0 0 0 2.2760 -1.7218 -2.7035 H 0 0 0 0 0 0 4.6783 -1.8501 -3.3169 H 0 0 0 0 0 0 5.9459 1.5427 -2.1798 H 0 0 0 0 0 0 8.0309 2.4598 -3.0957 H 0 0 0 0 0 0 8.5545 -1.0483 -5.5332 H 0 0 0 0 0 0 -2.1632 0.6107 -1.5335 H 0 0 0 0 0 0 -4.3997 -0.4263 -1.6457 H 0 0 0 0 0 0 -5.0012 -2.2829 -0.1017 H 0 0 0 0 0 0 -3.3429 -3.0935 1.5649 H 0 0 0 0 0 0 -1.1147 -2.0776 1.7021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03465187 > 4_R_10_5_23_3 > -38.0816 > 5.00571e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03465187-3687 $$$$ ZINC03465191 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.5447 7.5298 -2.2639 C 0 0 0 0 0 0 -1.3067 7.2025 -1.4208 C 0 0 0 0 0 0 -1.2512 5.7135 -1.0106 C 0 0 0 0 0 0 -0.0464 5.2879 -0.1258 C 0 0 2 0 0 0 -0.0306 6.0023 1.2307 C 0 0 0 0 0 0 -0.9099 5.9064 2.0893 O 0 0 0 0 0 0 1.0790 6.7370 1.3160 N 0 0 0 0 0 0 1.8467 6.5866 0.2325 C 0 0 0 0 0 0 2.9616 7.0688 0.0559 O 0 0 0 0 0 0 1.2004 5.8223 -0.6482 N 0 0 0 0 0 0 1.4768 7.4874 2.5070 C 0 0 0 0 0 0 0.9854 8.9367 2.4291 C 0 0 0 0 0 0 0.3765 9.3303 1.4346 O 0 0 0 0 0 0 1.2701 9.6986 3.4961 N 0 0 0 0 0 0 0.9708 11.0629 3.7562 C 0 0 0 0 0 0 0.2460 11.9173 2.8884 C 0 0 0 0 0 0 0.0080 13.2571 3.2541 C 0 0 0 0 0 0 0.4872 13.7525 4.4807 C 0 0 0 0 0 0 1.2060 12.9087 5.3462 C 0 0 0 0 0 0 1.4449 11.5706 4.9832 C 0 0 0 0 0 0 2.1373 10.7569 5.8178 F 0 0 0 0 0 0 0.2560 15.0399 4.8275 F 0 0 0 0 0 0 -0.0042 3.7611 0.0777 C 0 0 0 0 0 0 1.1154 2.9859 -0.3180 C 0 0 0 0 0 0 1.1255 1.5897 -0.1326 C 0 0 0 0 0 0 0.0178 0.9455 0.4473 C 0 0 0 0 0 0 -1.1015 1.7000 0.8417 C 0 0 0 0 0 0 -1.1119 3.0954 0.6558 C 0 0 0 0 0 0 -2.5634 6.9471 -3.1854 H 0 0 0 0 0 0 -3.4635 7.3206 -1.7149 H 0 0 0 0 0 0 -2.5582 8.5850 -2.5388 H 0 0 0 0 0 0 -1.3086 7.8391 -0.5343 H 0 0 0 0 0 0 -0.4156 7.4731 -1.9882 H 0 0 0 0 0 0 -1.2458 5.1069 -1.9169 H 0 0 0 0 0 0 -2.1794 5.4622 -0.4955 H 0 0 0 0 0 0 1.5736 5.5820 -1.5506 H 0 0 0 0 0 0 1.0720 7.0174 3.4049 H 0 0 0 0 0 0 2.5628 7.4826 2.6143 H 0 0 0 0 0 0 1.7814 9.2455 4.2394 H 0 0 0 0 0 0 -0.1396 11.5766 1.9400 H 0 0 0 0 0 0 -0.5443 13.9085 2.5925 H 0 0 0 0 0 0 1.5734 13.2880 6.2875 H 0 0 0 0 0 0 1.9850 3.4414 -0.7674 H 0 0 0 0 0 0 1.9859 1.0110 -0.4366 H 0 0 0 0 0 0 0.0266 -0.1255 0.5901 H 0 0 0 0 0 0 -1.9535 1.2094 1.2899 H 0 0 0 0 0 0 -1.9795 3.6566 0.9739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03465191 > 4_S_10_5_23_3 > -38.0815 > 7.36672e-05 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03465191-3688 $$$$ ZINC03465207 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.0094 5.3600 1.4934 C 0 0 0 0 0 0 -3.7652 4.8138 0.7832 C 0 0 0 0 0 0 -3.8136 5.0389 -0.7450 C 0 0 0 0 0 0 -2.5812 4.5447 -1.5528 C 0 0 1 0 0 0 -1.2884 5.2668 -1.1552 C 0 0 0 0 0 0 -1.0892 6.4769 -1.2805 O 0 0 0 0 0 0 -0.4330 4.3726 -0.6583 N 0 0 0 0 0 0 -0.9365 3.1358 -0.7108 C 0 0 0 0 0 0 -0.3555 2.0974 -0.4101 O 0 0 0 0 0 0 -2.1944 3.2034 -1.1477 N 0 0 0 0 0 0 0.9363 4.6854 -0.2501 C 0 0 0 0 0 0 0.9955 5.0106 1.2458 C 0 0 0 0 0 0 -0.0301 5.0129 1.9271 O 0 0 0 0 0 0 2.2047 5.3177 1.7317 N 0 0 0 0 0 0 2.4883 5.6807 3.0700 C 0 0 0 0 0 0 3.2616 6.8389 3.2851 C 0 0 0 0 0 0 3.5795 7.2483 4.5940 C 0 0 0 0 0 0 3.1387 6.4898 5.6961 C 0 0 0 0 0 0 2.3947 5.3122 5.4842 C 0 0 0 0 0 0 2.0765 4.8981 4.1761 C 0 0 0 0 0 0 1.4178 3.7282 3.9984 F 0 0 0 0 0 0 3.7028 7.5606 2.2262 F 0 0 0 0 0 0 -2.8129 4.6673 -3.0714 C 0 0 0 0 0 0 -3.1185 5.9277 -3.6390 C 0 0 0 0 0 0 -3.3456 6.0630 -5.0218 C 0 0 0 0 0 0 -3.2751 4.9363 -5.8605 C 0 0 0 0 0 0 -2.9768 3.6755 -5.3130 C 0 0 0 0 0 0 -2.7489 3.5402 -3.9297 C 0 0 0 0 0 0 -5.1142 6.4341 1.3371 H 0 0 0 0 0 0 -5.9176 4.8769 1.1319 H 0 0 0 0 0 0 -4.9478 5.1880 2.5685 H 0 0 0 0 0 0 -3.6727 3.7507 1.0077 H 0 0 0 0 0 0 -2.8813 5.2926 1.2082 H 0 0 0 0 0 0 -3.9606 6.1034 -0.9327 H 0 0 0 0 0 0 -4.7041 4.5464 -1.1373 H 0 0 0 0 0 0 -2.7866 2.3977 -1.2531 H 0 0 0 0 0 0 1.5982 3.8436 -0.4598 H 0 0 0 0 0 0 1.3187 5.5346 -0.8188 H 0 0 0 0 0 0 2.9426 5.4770 1.0652 H 0 0 0 0 0 0 4.1630 8.1444 4.7473 H 0 0 0 0 0 0 3.3814 6.8026 6.7015 H 0 0 0 0 0 0 2.0722 4.7129 6.3230 H 0 0 0 0 0 0 -3.1695 6.8084 -3.0142 H 0 0 0 0 0 0 -3.5719 7.0339 -5.4385 H 0 0 0 0 0 0 -3.4488 5.0395 -6.9219 H 0 0 0 0 0 0 -2.9227 2.8089 -5.9561 H 0 0 0 0 0 0 -2.5237 2.5553 -3.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03465207 > 4_R_10_5_23_3 > -34.0453 > 0.000120411 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03465207-3689 $$$$ ZINC03465210 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.7497 7.0634 6.5883 C 0 0 0 0 0 0 -3.5161 6.6587 5.7727 C 0 0 0 0 0 0 -2.8503 5.3725 6.3117 C 0 0 0 0 0 0 -1.5718 4.8956 5.5677 C 0 0 2 0 0 0 -0.4293 5.9150 5.6474 C 0 0 0 0 0 0 0.1174 6.2818 6.6898 O 0 0 0 0 0 0 -0.1366 6.3287 4.4140 N 0 0 0 0 0 0 -0.8785 5.6966 3.4997 C 0 0 0 0 0 0 -0.7785 5.7984 2.2806 O 0 0 0 0 0 0 -1.7645 4.9227 4.1272 N 0 0 0 0 0 0 0.9590 7.2432 4.0934 C 0 0 0 0 0 0 0.4623 8.6918 4.0534 C 0 0 0 0 0 0 -0.7141 8.9574 4.3016 O 0 0 0 0 0 0 1.3848 9.6206 3.7722 N 0 0 0 0 0 0 1.1593 11.0167 3.7143 C 0 0 0 0 0 0 0.1259 11.5904 2.9343 C 0 0 0 0 0 0 -0.0442 12.9884 2.9164 C 0 0 0 0 0 0 0.8219 13.8196 3.6541 C 0 0 0 0 0 0 1.8721 13.2507 4.4010 C 0 0 0 0 0 0 2.0440 11.8536 4.4232 C 0 0 0 0 0 0 3.0662 11.3103 5.1279 F 0 0 0 0 0 0 -0.6790 10.8199 2.1643 F 0 0 0 0 0 0 -1.0960 3.5229 6.0816 C 0 0 0 0 0 0 -0.9754 2.4037 5.2191 C 0 0 0 0 0 0 -0.5502 1.1558 5.7149 C 0 0 0 0 0 0 -0.2419 1.0048 7.0788 C 0 0 0 0 0 0 -0.3597 2.1044 7.9475 C 0 0 0 0 0 0 -0.7854 3.3515 7.4522 C 0 0 0 0 0 0 -5.5110 6.2830 6.5712 H 0 0 0 0 0 0 -4.4891 7.2570 7.6294 H 0 0 0 0 0 0 -5.1979 7.9727 6.1864 H 0 0 0 0 0 0 -2.8039 7.4857 5.7819 H 0 0 0 0 0 0 -3.8133 6.5250 4.7320 H 0 0 0 0 0 0 -3.5857 4.5675 6.2858 H 0 0 0 0 0 0 -2.6155 5.5213 7.3666 H 0 0 0 0 0 0 -2.4464 4.3617 3.6463 H 0 0 0 0 0 0 1.7566 7.1561 4.8329 H 0 0 0 0 0 0 1.3977 6.9885 3.1272 H 0 0 0 0 0 0 2.3486 9.3288 3.7755 H 0 0 0 0 0 0 -0.8381 13.4182 2.3233 H 0 0 0 0 0 0 0.6881 14.8916 3.6362 H 0 0 0 0 0 0 2.5494 13.8818 4.9576 H 0 0 0 0 0 0 -1.2030 2.4775 4.1664 H 0 0 0 0 0 0 -0.4605 0.3117 5.0464 H 0 0 0 0 0 0 0.0853 0.0474 7.4583 H 0 0 0 0 0 0 -0.1213 1.9936 8.9956 H 0 0 0 0 0 0 -0.8609 4.1854 8.1361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03465210 > 4_S_10_5_23_3 > -34.0434 > 0.000105339 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03465210-3690 $$$$ ZINC03465244 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9933 11.1099 0.5128 C 0 0 0 0 0 0 0.2771 10.4087 0.0179 C 0 0 0 0 0 0 1.5638 11.0667 0.5656 C 0 0 0 0 0 0 2.9067 10.4073 0.1446 C 0 0 1 0 0 0 3.0369 8.9646 0.6466 C 0 0 0 0 0 0 3.0558 8.6278 1.8323 O 0 0 0 0 0 0 3.1224 8.1499 -0.4055 N 0 0 0 0 0 0 3.1230 8.8352 -1.5530 C 0 0 0 0 0 0 3.2748 8.3720 -2.6795 O 0 0 0 0 0 0 2.9263 10.1256 -1.2814 N 0 0 0 0 0 0 3.3401 6.7068 -0.3083 C 0 0 0 0 0 0 2.0046 5.9560 -0.2845 C 0 0 0 0 0 0 0.9504 6.5633 -0.4719 O 0 0 0 0 0 0 2.0852 4.6383 -0.0349 N 0 0 0 0 0 0 1.0385 3.6780 0.0454 C 0 0 0 0 0 0 1.3093 2.4817 0.7449 C 0 0 0 0 0 0 0.3280 1.4768 0.8506 C 0 0 0 0 0 0 -0.9316 1.6557 0.2484 C 0 0 0 0 0 0 -1.2081 2.8378 -0.4632 C 0 0 0 0 0 0 -0.2279 3.8437 -0.5689 C 0 0 0 0 0 0 -2.7475 3.0481 -1.2122 Cl 0 0 0 0 0 0 4.1174 11.2412 0.6064 C 0 0 0 0 0 0 4.2887 11.5352 1.9806 C 0 0 0 0 0 0 5.3804 12.3046 2.4256 C 0 0 0 0 0 0 6.3181 12.7975 1.5007 C 0 0 0 0 0 0 6.1612 12.5187 0.1310 C 0 0 0 0 0 0 5.0694 11.7483 -0.3142 C 0 0 0 0 0 0 -1.8841 10.6253 0.1117 H 0 0 0 0 0 0 -1.0636 11.0795 1.6006 H 0 0 0 0 0 0 -1.0169 12.1551 0.2030 H 0 0 0 0 0 0 0.2800 10.4191 -1.0725 H 0 0 0 0 0 0 0.2342 9.3586 0.3123 H 0 0 0 0 0 0 1.5029 11.0904 1.6546 H 0 0 0 0 0 0 1.5774 12.1106 0.2502 H 0 0 0 0 0 0 2.8691 10.8371 -1.9898 H 0 0 0 0 0 0 3.9075 6.4702 0.5933 H 0 0 0 0 0 0 3.9321 6.3517 -1.1534 H 0 0 0 0 0 0 3.0081 4.2970 0.1793 H 0 0 0 0 0 0 2.2693 2.3257 1.2156 H 0 0 0 0 0 0 0.5405 0.5677 1.3941 H 0 0 0 0 0 0 -1.6866 0.8870 0.3270 H 0 0 0 0 0 0 -0.4698 4.7314 -1.1340 H 0 0 0 0 0 0 3.5844 11.1599 2.7099 H 0 0 0 0 0 0 5.4983 12.5146 3.4790 H 0 0 0 0 0 0 7.1564 13.3879 1.8416 H 0 0 0 0 0 0 6.8805 12.8974 -0.5808 H 0 0 0 0 0 0 4.9848 11.5581 -1.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03465244 > 4_R_10_5_22_3 > -23.0838 > 0.000109592 > 1 > 4_R_10_5_22_3 > 4_R_10_5_22_3 > ZINC03465244-3691 $$$$ ZINC03465246 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3770 7.3301 -1.4326 C 0 0 0 0 0 0 -2.0099 7.0194 -0.8120 C 0 0 0 0 0 0 -1.8952 5.5500 -0.3470 C 0 0 0 0 0 0 -0.5543 5.1438 0.3256 C 0 0 2 0 0 0 -0.2868 5.9192 1.6209 C 0 0 0 0 0 0 -0.9950 5.8765 2.6290 O 0 0 0 0 0 0 0.8254 6.6386 1.4688 N 0 0 0 0 0 0 1.3838 6.4248 0.2735 C 0 0 0 0 0 0 2.4535 6.8771 -0.1239 O 0 0 0 0 0 0 0.5824 5.6315 -0.4380 N 0 0 0 0 0 0 1.4353 7.4383 2.5310 C 0 0 0 0 0 0 0.9270 8.8830 2.4852 C 0 0 0 0 0 0 0.2101 9.2569 1.5567 O 0 0 0 0 0 0 1.3053 9.6618 3.5128 N 0 0 0 0 0 0 1.0103 11.0327 3.7550 C 0 0 0 0 0 0 0.6370 11.9449 2.7372 C 0 0 0 0 0 0 0.3794 13.2942 3.0495 C 0 0 0 0 0 0 0.4996 13.7485 4.3763 C 0 0 0 0 0 0 0.8825 12.8524 5.3909 C 0 0 0 0 0 0 1.1404 11.5030 5.0802 C 0 0 0 0 0 0 1.0394 13.4062 7.0168 Cl 0 0 0 0 0 0 -0.4900 3.6275 0.5918 C 0 0 0 0 0 0 0.5333 2.8154 0.0400 C 0 0 0 0 0 0 0.5639 1.4293 0.2878 C 0 0 0 0 0 0 -0.4273 0.8318 1.0871 C 0 0 0 0 0 0 -1.4507 1.6232 1.6386 C 0 0 0 0 0 0 -1.4817 3.0086 1.3903 C 0 0 0 0 0 0 -4.1832 7.1631 -0.7174 H 0 0 0 0 0 0 -3.4300 8.3718 -1.7511 H 0 0 0 0 0 0 -3.5679 6.7064 -2.3064 H 0 0 0 0 0 0 -1.8453 7.6961 0.0283 H 0 0 0 0 0 0 -1.2339 7.2477 -1.5433 H 0 0 0 0 0 0 -2.0596 4.9025 -1.2090 H 0 0 0 0 0 0 -2.7173 5.3395 0.3385 H 0 0 0 0 0 0 0.7841 5.3437 -1.3803 H 0 0 0 0 0 0 1.2114 7.0040 3.5068 H 0 0 0 0 0 0 2.5219 7.4407 2.4312 H 0 0 0 0 0 0 1.8244 9.1926 4.2373 H 0 0 0 0 0 0 0.5483 11.6340 1.7064 H 0 0 0 0 0 0 0.0914 13.9809 2.2669 H 0 0 0 0 0 0 0.3022 14.7831 4.6163 H 0 0 0 0 0 0 1.4317 10.8338 5.8760 H 0 0 0 0 0 0 1.3119 3.2345 -0.5794 H 0 0 0 0 0 0 1.3504 0.8222 -0.1371 H 0 0 0 0 0 0 -0.4027 -0.2315 1.2774 H 0 0 0 0 0 0 -2.2128 1.1686 2.2551 H 0 0 0 0 0 0 -2.2731 3.5989 1.8310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03465246 > 4_S_10_5_22_3 > -23.141 > 0.000131558 > 1 > 4_S_10_5_22_3 > 4_S_10_5_22_3 > ZINC03465246-3692 $$$$ ZINC03465285 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.5454 7.5319 -2.2611 C 0 0 0 0 0 0 -1.3083 7.2039 -1.4169 C 0 0 0 0 0 0 -1.2517 5.7140 -1.0103 C 0 0 0 0 0 0 -0.0476 5.2875 -0.1249 C 0 0 2 0 0 0 -0.0344 5.9988 1.2332 C 0 0 0 0 0 0 -0.9142 5.8981 2.0908 O 0 0 0 0 0 0 1.0737 6.7354 1.3210 N 0 0 0 0 0 0 1.8433 6.5878 0.2384 C 0 0 0 0 0 0 2.9581 7.0710 0.0640 O 0 0 0 0 0 0 1.1992 5.8243 -0.6446 N 0 0 0 0 0 0 1.4684 7.4857 2.5132 C 0 0 0 0 0 0 0.9779 8.9352 2.4342 C 0 0 0 0 0 0 0.3646 9.3262 1.4411 O 0 0 0 0 0 0 1.2683 9.6980 3.4989 N 0 0 0 0 0 0 0.9727 11.0629 3.7603 C 0 0 0 0 0 0 0.2565 11.9223 2.8907 C 0 0 0 0 0 0 0.0213 13.2626 3.2566 C 0 0 0 0 0 0 0.4955 13.7556 4.4874 C 0 0 0 0 0 0 1.2071 12.9050 5.3547 C 0 0 0 0 0 0 1.4427 11.5662 4.9904 C 0 0 0 0 0 0 2.1279 10.7492 5.8276 F 0 0 0 0 0 0 -0.0042 3.7602 0.0748 C 0 0 0 0 0 0 1.1168 2.9871 -0.3212 C 0 0 0 0 0 0 1.1280 1.5905 -0.1394 C 0 0 0 0 0 0 0.0201 0.9436 0.4371 C 0 0 0 0 0 0 -1.1005 1.6960 0.8318 C 0 0 0 0 0 0 -1.1120 3.0919 0.6495 C 0 0 0 0 0 0 -2.5619 6.9516 -3.1842 H 0 0 0 0 0 0 -3.4648 7.3202 -1.7141 H 0 0 0 0 0 0 -2.5597 8.5879 -2.5332 H 0 0 0 0 0 0 -1.3125 7.8383 -0.5288 H 0 0 0 0 0 0 -0.4167 7.4772 -1.9820 H 0 0 0 0 0 0 -1.2444 5.1096 -1.9180 H 0 0 0 0 0 0 -2.1804 5.4605 -0.4970 H 0 0 0 0 0 0 1.5740 5.5864 -1.5469 H 0 0 0 0 0 0 1.0608 7.0163 3.4102 H 0 0 0 0 0 0 2.5541 7.4806 2.6236 H 0 0 0 0 0 0 1.7798 9.2464 4.2425 H 0 0 0 0 0 0 -0.1241 11.5832 1.9396 H 0 0 0 0 0 0 -0.5257 13.9123 2.5881 H 0 0 0 0 0 0 0.3137 14.7839 4.7655 H 0 0 0 0 0 0 1.5740 13.2750 6.3004 H 0 0 0 0 0 0 1.9866 3.4447 -0.7679 H 0 0 0 0 0 0 1.9895 1.0135 -0.4435 H 0 0 0 0 0 0 0.0298 -0.1277 0.5773 H 0 0 0 0 0 0 -1.9527 1.2035 1.2776 H 0 0 0 0 0 0 -1.9805 3.6515 0.9679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03465285 > 4_S_10_5_22_3 > -30.9876 > 5.59553e-05 > 1 > 4_S_10_5_22_3 > 4_S_10_5_22_3 > ZINC03465285-3693 $$$$ ZINC03465290 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.9574 2.7568 -0.7089 C 0 0 0 0 0 0 2.0735 1.5964 -0.2829 C 0 0 0 0 0 0 2.6714 0.4475 0.2778 C 0 0 0 0 0 0 1.8790 -0.6415 0.6861 C 0 0 0 0 0 0 0.4819 -0.5874 0.5325 C 0 0 0 0 0 0 -0.1209 0.5544 -0.0272 C 0 0 0 0 0 0 0.6661 1.6548 -0.4328 C 0 0 0 0 0 0 0.1004 2.7452 -0.9843 N 0 0 0 0 0 0 -1.0865 3.4366 -0.7722 C 0 0 0 0 0 0 -2.0601 3.0572 0.0615 N 0 0 0 0 0 0 -3.1244 3.9468 0.0604 N 0 0 0 0 0 0 -2.9190 4.9810 -0.7626 C 0 0 0 0 0 0 -1.3912 4.9363 -1.6317 S 0 0 0 0 0 0 -4.0522 6.3071 -1.0265 S 0 0 0 0 0 0 -5.0115 6.2492 0.5363 C 0 0 1 0 0 0 -5.2774 5.2105 0.7342 H 0 0 0 0 0 0 -4.1716 6.7735 1.7162 C 0 0 0 0 0 0 -6.3614 6.9832 0.4598 C 0 0 0 0 0 0 -7.0655 7.0483 1.4650 O 0 0 0 0 0 0 -6.6947 7.5040 -0.7342 N 0 0 0 0 0 0 -7.8539 8.2233 -1.1335 C 0 0 0 0 0 0 -8.0604 8.3917 -2.5185 C 0 0 0 0 0 0 -9.1774 9.1030 -2.9990 C 0 0 0 0 0 0 -10.1104 9.6683 -2.0983 C 0 0 0 0 0 0 -9.8961 9.5078 -0.7114 C 0 0 0 0 0 0 -8.7801 8.7959 -0.2301 C 0 0 0 0 0 0 -11.3048 10.4290 -2.5675 C 0 0 0 0 0 0 -12.1197 10.9507 -1.8086 O 0 0 0 0 0 0 -11.5183 10.5605 -4.0715 C 0 0 0 0 0 0 2.8999 2.9022 -1.7877 H 0 0 0 0 0 0 2.6435 3.6756 -0.2127 H 0 0 0 0 0 0 4.0009 2.5783 -0.4490 H 0 0 0 0 0 0 3.7433 0.3944 0.4001 H 0 0 0 0 0 0 2.3423 -1.5179 1.1162 H 0 0 0 0 0 0 -0.1307 -1.4213 0.8421 H 0 0 0 0 0 0 -1.1945 0.5719 -0.1440 H 0 0 0 0 0 0 0.7527 3.2717 -1.5409 H 0 0 0 0 0 0 -4.7319 6.7330 2.6515 H 0 0 0 0 0 0 -3.2698 6.1795 1.8613 H 0 0 0 0 0 0 -3.8703 7.8092 1.5575 H 0 0 0 0 0 0 -6.0104 7.3190 -1.4530 H 0 0 0 0 0 0 -7.3638 7.9703 -3.2288 H 0 0 0 0 0 0 -9.2997 9.2040 -4.0670 H 0 0 0 0 0 0 -10.5920 9.9347 -0.0020 H 0 0 0 0 0 0 -8.6567 8.7108 0.8390 H 0 0 0 0 0 0 -11.6131 9.5762 -4.5288 H 0 0 0 0 0 0 -12.4310 11.1214 -4.2715 H 0 0 0 0 0 0 -10.6829 11.0897 -4.5285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03465290 > 15_S_14_18_17_16 > -9.60995 > 5.9702e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03465290-3694 $$$$ ZINC03465293 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.8513 -12.6842 1.4473 C 0 0 0 0 0 0 2.9479 -12.6862 0.2253 C 0 0 0 0 0 0 2.8011 -13.8768 -0.5182 C 0 0 0 0 0 0 1.9749 -13.9089 -1.6571 C 0 0 0 0 0 0 1.2880 -12.7485 -2.0568 C 0 0 0 0 0 0 1.4287 -11.5582 -1.3193 C 0 0 0 0 0 0 2.2615 -11.5150 -0.1796 C 0 0 0 0 0 0 2.3900 -10.3856 0.5422 N 0 0 0 0 0 0 2.4374 -9.0322 0.2291 C 0 0 0 0 0 0 2.2517 -8.5172 -0.9904 N 0 0 0 0 0 0 2.3563 -7.1340 -0.9942 N 0 0 0 0 0 0 2.6326 -6.6435 0.2193 C 0 0 0 0 0 0 2.7686 -7.8541 1.4872 S 0 0 0 0 0 0 2.8353 -4.9328 0.6007 S 0 0 0 0 0 0 3.2431 -4.2586 -1.0562 C 0 0 2 0 0 0 2.5446 -4.6818 -1.7785 H 0 0 0 0 0 0 4.6745 -4.6515 -1.4687 C 0 0 0 0 0 0 3.0364 -2.7377 -1.1688 C 0 0 0 0 0 0 3.4070 -2.1537 -2.1851 O 0 0 0 0 0 0 2.4544 -2.1324 -0.1187 N 0 0 0 0 0 0 2.1299 -0.7645 0.0887 C 0 0 0 0 0 0 1.8218 -0.3689 1.4066 C 0 0 0 0 0 0 1.4769 0.9663 1.6920 C 0 0 0 0 0 0 1.4264 1.9337 0.6641 C 0 0 0 0 0 0 1.7245 1.5342 -0.6598 C 0 0 0 0 0 0 2.0694 0.1986 -0.9461 C 0 0 0 0 0 0 1.0584 3.3388 1.0030 C 0 0 0 0 0 0 0.7815 3.7109 2.1422 O 0 0 0 0 0 0 1.0277 4.3598 -0.1289 C 0 0 0 0 0 0 3.2690 -12.4990 2.3499 H 0 0 0 0 0 0 4.3613 -13.6402 1.5665 H 0 0 0 0 0 0 4.6134 -11.9098 1.3550 H 0 0 0 0 0 0 3.3230 -14.7743 -0.2203 H 0 0 0 0 0 0 1.8675 -14.8231 -2.2231 H 0 0 0 0 0 0 0.6508 -12.7682 -2.9286 H 0 0 0 0 0 0 0.8857 -10.6807 -1.6386 H 0 0 0 0 0 0 2.6931 -10.5684 1.4842 H 0 0 0 0 0 0 4.9187 -4.2762 -2.4637 H 0 0 0 0 0 0 5.4109 -4.2463 -0.7743 H 0 0 0 0 0 0 4.8006 -5.7332 -1.4985 H 0 0 0 0 0 0 2.2742 -2.7587 0.6527 H 0 0 0 0 0 0 1.8521 -1.0845 2.2155 H 0 0 0 0 0 0 1.2497 1.2477 2.7113 H 0 0 0 0 0 0 1.6931 2.2375 -1.4785 H 0 0 0 0 0 0 2.2774 -0.0628 -1.9728 H 0 0 0 0 0 0 0.2921 4.0722 -0.8794 H 0 0 0 0 0 0 0.7569 5.3413 0.2595 H 0 0 0 0 0 0 2.0078 4.4348 -0.5989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03465293 > 15_R_14_18_17_16 > -10.3554 > 0.00010391 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03465293-3695 $$$$ ZINC03465441 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1097 -3.4669 2.4365 C 0 0 0 0 0 0 -6.4482 -2.8614 1.0845 C 0 0 0 0 0 0 -7.4529 -3.4613 0.2954 C 0 0 0 0 0 0 -7.7858 -2.9262 -0.9629 C 0 0 0 0 0 0 -7.1158 -1.7843 -1.4377 C 0 0 0 0 0 0 -6.1139 -1.1801 -0.6556 C 0 0 0 0 0 0 -5.7683 -1.7148 0.6050 C 0 0 0 0 0 0 -4.8227 -1.1346 1.3682 N 0 0 0 0 0 0 -3.6189 -0.4921 1.1034 C 0 0 0 0 0 0 -3.1466 -0.2135 -0.1156 N 0 0 0 0 0 0 -1.9202 0.4328 -0.0651 N 0 0 0 0 0 0 -1.5034 0.6308 1.1904 C 0 0 0 0 0 0 -2.5867 0.0134 2.4301 S 0 0 0 0 0 0 0.0100 1.4154 1.6449 S 0 0 0 0 0 0 0.3415 2.4124 0.1408 C 0 0 1 0 0 0 0.1861 1.7757 -0.7307 H 0 0 0 0 0 0 -0.6230 3.6099 0.0517 C 0 0 0 0 0 0 1.8022 2.8797 0.0194 C 0 0 0 0 0 0 2.1267 3.5894 -0.9297 O 0 0 0 0 0 0 2.6483 2.4597 0.9762 N 0 0 0 0 0 0 4.0387 2.7034 1.1509 C 0 0 0 0 0 0 4.7042 1.9211 2.1322 C 0 0 0 0 0 0 6.0827 2.0920 2.3922 C 0 0 0 0 0 0 6.7718 3.0640 1.6529 C 0 0 0 0 0 0 6.1360 3.8345 0.7031 C 0 0 0 0 0 0 4.7678 3.6851 0.4246 C 0 0 0 0 0 0 7.0272 4.6935 0.1458 O 0 0 0 0 0 0 8.2559 4.4348 0.7744 C 0 0 0 0 0 0 8.0813 3.4121 1.7215 O 0 0 0 0 0 0 -6.3531 -2.7685 3.2373 H 0 0 0 0 0 0 -6.6681 -4.3867 2.6114 H 0 0 0 0 0 0 -5.0475 -3.7073 2.4899 H 0 0 0 0 0 0 -7.9747 -4.3380 0.6500 H 0 0 0 0 0 0 -8.5550 -3.3907 -1.5631 H 0 0 0 0 0 0 -7.3690 -1.3681 -2.4016 H 0 0 0 0 0 0 -5.6179 -0.2990 -1.0354 H 0 0 0 0 0 0 -4.9215 -1.3707 2.3413 H 0 0 0 0 0 0 -0.4387 4.2023 -0.8458 H 0 0 0 0 0 0 -1.6622 3.2853 0.0093 H 0 0 0 0 0 0 -0.5122 4.2714 0.9112 H 0 0 0 0 0 0 2.2081 1.8585 1.6578 H 0 0 0 0 0 0 4.1610 1.1758 2.6947 H 0 0 0 0 0 0 6.5932 1.4973 3.1348 H 0 0 0 0 0 0 4.3154 4.3192 -0.3219 H 0 0 0 0 0 0 8.6097 5.3388 1.2715 H 0 0 0 0 0 0 8.9884 4.1226 0.0290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03465441 > 15_S_14_18_17_16 > -2.23704 > 8.97544e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03465441-3696 $$$$ ZINC03465444 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 14.7336 -4.3447 5.2286 C 0 0 0 0 0 0 14.5471 -3.2166 6.2296 C 0 0 0 0 0 0 15.4753 -3.0726 7.2829 C 0 0 0 0 0 0 15.3269 -2.0405 8.2280 C 0 0 0 0 0 0 14.2485 -1.1437 8.1219 C 0 0 0 0 0 0 13.3199 -1.2805 7.0734 C 0 0 0 0 0 0 13.4571 -2.3180 6.1250 C 0 0 0 0 0 0 12.5833 -2.4475 5.1086 N 0 0 0 0 0 0 11.2132 -2.2559 4.9746 C 0 0 0 0 0 0 10.4092 -1.7586 5.9195 N 0 0 0 0 0 0 9.0905 -1.6824 5.4958 N 0 0 0 0 0 0 8.9322 -2.1379 4.2481 C 0 0 0 0 0 0 10.4123 -2.6861 3.4732 S 0 0 0 0 0 0 7.4003 -2.1951 3.3742 S 0 0 0 0 0 0 6.2082 -2.1469 4.7679 C 0 0 2 0 0 0 6.5268 -1.3685 5.4619 H 0 0 0 0 0 0 6.1836 -3.4924 5.5170 C 0 0 0 0 0 0 4.7872 -1.7304 4.3506 C 0 0 0 0 0 0 3.8987 -1.7006 5.1990 O 0 0 0 0 0 0 4.6118 -1.4073 3.0572 N 0 0 0 0 0 0 3.4473 -0.9798 2.3613 C 0 0 0 0 0 0 2.1272 -1.0759 2.8907 C 0 0 0 0 0 0 1.0105 -0.6434 2.1395 C 0 0 0 0 0 0 1.2422 -0.1233 0.8580 C 0 0 0 0 0 0 2.5141 -0.0340 0.3350 C 0 0 0 0 0 0 3.6402 -0.4562 1.0588 C 0 0 0 0 0 0 2.4568 0.4973 -0.9127 O 0 0 0 0 0 0 1.0966 0.7459 -1.1614 C 0 0 0 0 0 0 0.3448 0.3487 -0.0435 O 0 0 0 0 0 0 14.9303 -3.9423 4.2349 H 0 0 0 0 0 0 15.5713 -4.9859 5.5035 H 0 0 0 0 0 0 13.8389 -4.9664 5.1858 H 0 0 0 0 0 0 16.3079 -3.7548 7.3740 H 0 0 0 0 0 0 16.0400 -1.9360 9.0331 H 0 0 0 0 0 0 14.1311 -0.3484 8.8431 H 0 0 0 0 0 0 12.5040 -0.5761 7.0055 H 0 0 0 0 0 0 12.9729 -2.9592 4.3348 H 0 0 0 0 0 0 5.8796 -4.3061 4.8581 H 0 0 0 0 0 0 7.1618 -3.7404 5.9276 H 0 0 0 0 0 0 5.4847 -3.4680 6.3546 H 0 0 0 0 0 0 5.4640 -1.4573 2.5173 H 0 0 0 0 0 0 1.9407 -1.4850 3.8718 H 0 0 0 0 0 0 0.0093 -0.7127 2.5375 H 0 0 0 0 0 0 4.6228 -0.3722 0.6194 H 0 0 0 0 0 0 0.7749 0.1817 -2.0376 H 0 0 0 0 0 0 0.9461 1.8108 -1.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03465444 > 15_R_14_18_17_16 > -2.51893 > 8.81555e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03465444-3697 $$$$ ZINC03465469 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4764 1.8488 -2.3537 C 0 0 0 0 0 0 1.4966 1.5488 -0.8641 C 0 0 0 0 0 0 2.3011 0.4916 -0.3875 C 0 0 0 0 0 0 2.3384 0.1873 0.9859 C 0 0 0 0 0 0 1.5719 0.9426 1.8916 C 0 0 0 0 0 0 0.7685 1.9990 1.4236 C 0 0 0 0 0 0 0.7190 2.3063 0.0460 C 0 0 0 0 0 0 -0.0337 3.3255 -0.4103 N 0 0 0 0 0 0 -1.2685 3.8563 -0.0569 C 0 0 0 0 0 0 -2.0042 3.4641 0.9882 N 0 0 0 0 0 0 -3.1900 4.1773 1.0892 N 0 0 0 0 0 0 -3.3153 5.0872 0.1166 C 0 0 0 0 0 0 -1.9799 5.1357 -1.0256 S 0 0 0 0 0 0 -4.6991 6.1589 -0.0778 S 0 0 0 0 0 0 -5.2855 6.1862 1.6463 C 0 0 0 0 0 0 -6.4378 7.1580 1.8781 C 0 0 0 0 0 0 -6.3878 7.9106 2.8471 O 0 0 0 0 0 0 -7.4372 7.0869 0.9851 N 0 0 0 0 0 0 -8.5595 7.8194 0.9073 C 0 0 0 0 0 0 -8.8904 8.7340 1.6603 O 0 0 0 0 0 0 -9.4425 7.4058 -0.2368 C 0 0 0 0 0 0 -9.8639 6.0581 -0.3229 C 0 0 0 0 0 0 -10.7040 5.6339 -1.3679 C 0 0 0 0 0 0 -11.1309 6.5576 -2.3367 C 0 0 0 0 0 0 -10.7198 7.9013 -2.2603 C 0 0 0 0 0 0 -9.8736 8.3443 -1.2112 C 0 0 0 0 0 0 -9.4187 9.6438 -1.1205 O 0 0 0 0 0 0 -10.0523 10.6413 -1.9076 C 0 0 0 0 0 0 0.4553 1.8139 -2.7346 H 0 0 0 0 0 0 1.8909 2.8380 -2.5477 H 0 0 0 0 0 0 2.0653 1.1221 -2.9137 H 0 0 0 0 0 0 2.8952 -0.0944 -1.0733 H 0 0 0 0 0 0 2.9556 -0.6238 1.3449 H 0 0 0 0 0 0 1.5993 0.7153 2.9471 H 0 0 0 0 0 0 0.1951 2.5719 2.1374 H 0 0 0 0 0 0 0.2882 3.6660 -1.3009 H 0 0 0 0 0 0 -5.6018 5.1871 1.9476 H 0 0 0 0 0 0 -4.4550 6.4651 2.2970 H 0 0 0 0 0 0 -7.3231 6.4175 0.2467 H 0 0 0 0 0 0 -9.5618 5.3450 0.4311 H 0 0 0 0 0 0 -11.0289 4.6043 -1.4213 H 0 0 0 0 0 0 -11.7781 6.2371 -3.1404 H 0 0 0 0 0 0 -11.0639 8.5759 -3.0291 H 0 0 0 0 0 0 -9.6785 11.6214 -1.6113 H 0 0 0 0 0 0 -9.8309 10.5117 -2.9675 H 0 0 0 0 0 0 -11.1332 10.6428 -1.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03465469 > -18.95 > 4.21304e-05 > 1 > ZINC03465469-3698 $$$$ ZINC03465539 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -10.4912 -2.3286 -1.0269 C 0 0 0 0 0 0 -10.1796 -2.7754 0.3917 C 0 0 0 0 0 0 -11.2404 -3.1607 1.2391 C 0 0 0 0 0 0 -10.9841 -3.5750 2.5593 C 0 0 0 0 0 0 -9.6621 -3.6088 3.0384 C 0 0 0 0 0 0 -8.5992 -3.2273 2.1985 C 0 0 0 0 0 0 -8.8481 -2.8031 0.8747 C 0 0 0 0 0 0 -7.8368 -2.4519 0.0579 N 0 0 0 0 0 0 -6.6259 -1.7936 0.2380 C 0 0 0 0 0 0 -6.1263 -1.4091 1.4169 N 0 0 0 0 0 0 -4.8994 -0.7755 1.2825 N 0 0 0 0 0 0 -4.5080 -0.6966 0.0058 C 0 0 0 0 0 0 -5.6284 -1.4008 -1.1520 S 0 0 0 0 0 0 -3.0061 0.0436 -0.5459 S 0 0 0 0 0 0 -2.2906 0.5043 1.0729 C 0 0 0 0 0 0 -0.9234 1.1860 1.0007 C 0 0 0 0 0 0 -0.2942 1.3673 2.0393 O 0 0 0 0 0 0 -0.4875 1.5355 -0.2220 N 0 0 0 0 0 0 0.7230 2.1748 -0.5991 C 0 0 0 0 0 0 1.1689 1.9882 -1.9234 C 0 0 0 0 0 0 2.3499 2.6078 -2.3705 C 0 0 0 0 0 0 3.0909 3.4290 -1.5001 C 0 0 0 0 0 0 2.6521 3.6410 -0.1714 C 0 0 0 0 0 0 1.4636 3.0136 0.2676 C 0 0 0 0 0 0 3.3993 4.5206 0.7726 C 0 0 0 0 0 0 2.9962 4.8154 1.8959 O 0 0 0 0 0 0 4.7401 5.0807 0.3102 C 0 0 0 0 0 0 -10.0555 -3.0207 -1.7476 H 0 0 0 0 0 0 -11.5660 -2.2905 -1.2049 H 0 0 0 0 0 0 -10.0883 -1.3317 -1.2083 H 0 0 0 0 0 0 -12.2597 -3.1395 0.8820 H 0 0 0 0 0 0 -11.8005 -3.8674 3.2040 H 0 0 0 0 0 0 -9.4594 -3.9280 4.0501 H 0 0 0 0 0 0 -7.5909 -3.2687 2.5837 H 0 0 0 0 0 0 -8.0896 -2.5235 -0.9133 H 0 0 0 0 0 0 -2.1911 -0.3904 1.6887 H 0 0 0 0 0 0 -2.9749 1.1753 1.5933 H 0 0 0 0 0 0 -1.0926 1.2333 -0.9714 H 0 0 0 0 0 0 0.6135 1.3611 -2.6057 H 0 0 0 0 0 0 2.6876 2.4534 -3.3852 H 0 0 0 0 0 0 3.9911 3.8938 -1.8743 H 0 0 0 0 0 0 1.1263 3.1915 1.2795 H 0 0 0 0 0 0 4.5988 5.7547 -0.5339 H 0 0 0 0 0 0 5.2108 5.6379 1.1200 H 0 0 0 0 0 0 5.4085 4.2722 0.0164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03465539 > -15.0774 > 6.64811e-05 > 1 > ZINC03465539-3699 $$$$ ZINC03465555 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.2847 4.8795 1.8893 C 0 0 0 0 0 0 7.6785 4.4920 0.4736 C 0 0 0 0 0 0 8.6881 5.2270 -0.1839 C 0 0 0 0 0 0 9.0716 4.8951 -1.4966 C 0 0 0 0 0 0 8.4477 3.8221 -2.1582 C 0 0 0 0 0 0 7.4412 3.0839 -1.5081 C 0 0 0 0 0 0 7.0449 3.4149 -0.1936 C 0 0 0 0 0 0 6.0946 2.7045 0.4432 N 0 0 0 0 0 0 4.9165 2.0827 0.0464 C 0 0 0 0 0 0 4.4864 1.9813 -1.2152 N 0 0 0 0 0 0 3.2775 1.3063 -1.3023 N 0 0 0 0 0 0 2.8269 0.9192 -0.1037 C 0 0 0 0 0 0 3.8615 1.3589 1.2483 S 0 0 0 0 0 0 1.3238 0.0411 0.1743 S 0 0 0 0 0 0 0.7828 -0.1761 -1.5598 C 0 0 0 0 0 0 -0.5299 -0.9419 -1.7328 C 0 0 0 0 0 0 -0.8804 -1.2701 -2.8631 O 0 0 0 0 0 0 -1.2166 -1.2100 -0.6088 N 0 0 0 0 0 0 -2.4433 -1.9040 -0.4171 C 0 0 0 0 0 0 -3.3651 -2.1477 -1.4644 C 0 0 0 0 0 0 -4.5727 -2.8245 -1.2105 C 0 0 0 0 0 0 -4.8772 -3.2594 0.0914 C 0 0 0 0 0 0 -3.9735 -3.0136 1.1409 C 0 0 0 0 0 0 -2.7601 -2.3363 0.8955 C 0 0 0 0 0 0 -1.8067 -2.0880 2.0528 C 0 0 0 0 0 0 7.5248 4.0747 2.5842 H 0 0 0 0 0 0 7.8117 5.7755 2.2176 H 0 0 0 0 0 0 6.2150 5.0840 1.9435 H 0 0 0 0 0 0 9.1748 6.0526 0.3144 H 0 0 0 0 0 0 9.8443 5.4623 -1.9955 H 0 0 0 0 0 0 8.7398 3.5615 -3.1648 H 0 0 0 0 0 0 6.9811 2.2585 -2.0311 H 0 0 0 0 0 0 6.1598 2.7927 1.4434 H 0 0 0 0 0 0 0.6670 0.8020 -2.0279 H 0 0 0 0 0 0 1.5591 -0.7053 -2.1139 H 0 0 0 0 0 0 -0.7437 -0.9141 0.2317 H 0 0 0 0 0 0 -3.1730 -1.8185 -2.4742 H 0 0 0 0 0 0 -5.2659 -3.0067 -2.0187 H 0 0 0 0 0 0 -5.8046 -3.7789 0.2849 H 0 0 0 0 0 0 -4.2199 -3.3501 2.1375 H 0 0 0 0 0 0 -1.6731 -1.0181 2.2146 H 0 0 0 0 0 0 -2.1840 -2.5213 2.9794 H 0 0 0 0 0 0 -0.8336 -2.5359 1.8488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03465555 > -19.8739 > 5.20471e-05 > 1 > ZINC03465555-3700 $$$$ ZINC03465558 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.9354 -12.2270 0.7406 C 0 0 0 0 0 0 3.9660 -12.4673 -0.4047 C 0 0 0 0 0 0 4.0239 -13.6892 -1.1085 C 0 0 0 0 0 0 3.1423 -13.9393 -2.1766 C 0 0 0 0 0 0 2.1946 -12.9673 -2.5446 C 0 0 0 0 0 0 2.1304 -11.7472 -1.8463 C 0 0 0 0 0 0 3.0162 -11.4849 -0.7781 C 0 0 0 0 0 0 2.9519 -10.3274 -0.0930 N 0 0 0 0 0 0 2.6825 -9.0080 -0.4372 C 0 0 0 0 0 0 2.3024 -8.5906 -1.6490 N 0 0 0 0 0 0 2.1058 -7.2179 -1.6907 N 0 0 0 0 0 0 2.3459 -6.6364 -0.5102 C 0 0 0 0 0 0 2.8409 -7.7399 0.7662 S 0 0 0 0 0 0 2.2023 -4.9091 -0.1879 S 0 0 0 0 0 0 1.6282 -4.3478 -1.8313 C 0 0 0 0 0 0 1.3729 -2.8440 -1.9465 C 0 0 0 0 0 0 0.8852 -2.4047 -2.9842 O 0 0 0 0 0 0 1.7001 -2.0952 -0.8783 N 0 0 0 0 0 0 1.5882 -0.6935 -0.6706 C 0 0 0 0 0 0 1.3659 0.2445 -1.7060 C 0 0 0 0 0 0 1.2831 1.6189 -1.4125 C 0 0 0 0 0 0 1.4236 2.0890 -0.0930 C 0 0 0 0 0 0 1.6548 1.1504 0.9418 C 0 0 0 0 0 0 1.7386 -0.2251 0.6512 C 0 0 0 0 0 0 1.3278 3.4496 0.0989 O 0 0 0 0 0 0 1.4531 3.9508 1.4214 C 0 0 0 0 0 0 4.3952 -12.1357 1.6829 H 0 0 0 0 0 0 5.6463 -13.0477 0.8388 H 0 0 0 0 0 0 5.5046 -11.3125 0.5710 H 0 0 0 0 0 0 4.7469 -14.4435 -0.8344 H 0 0 0 0 0 0 3.1922 -14.8762 -2.7127 H 0 0 0 0 0 0 1.5141 -13.1550 -3.3620 H 0 0 0 0 0 0 1.3896 -11.0180 -2.1398 H 0 0 0 0 0 0 3.3560 -10.4058 0.8251 H 0 0 0 0 0 0 0.7039 -4.8682 -2.0855 H 0 0 0 0 0 0 2.3667 -4.6231 -2.5851 H 0 0 0 0 0 0 2.0399 -2.6381 -0.0978 H 0 0 0 0 0 0 1.2613 -0.0603 -2.7360 H 0 0 0 0 0 0 1.1106 2.3238 -2.2125 H 0 0 0 0 0 0 1.7721 1.4601 1.9685 H 0 0 0 0 0 0 1.9156 -0.9187 1.4599 H 0 0 0 0 0 0 2.4323 3.7210 1.8435 H 0 0 0 0 0 0 1.3476 5.0355 1.4061 H 0 0 0 0 0 0 0.6746 3.5532 2.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03465558 > -17.4023 > 0.000115776 > 1 > ZINC03465558-3701 $$$$ ZINC03466296 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.9143 1.2543 -4.5003 C 0 0 0 0 0 0 -0.8883 0.1640 -4.1541 C 0 0 0 0 0 0 0.4151 0.7185 -3.8092 N 0 0 0 0 0 0 1.5328 0.8405 -4.5657 C 0 0 0 0 0 0 2.5599 1.3563 -3.8813 N 0 0 0 0 0 0 2.0929 1.6085 -2.6151 N 0 0 0 0 0 0 0.8227 1.2092 -2.6203 C 0 0 0 0 0 0 -0.2524 1.2934 -1.2215 S 0 0 0 0 0 0 0.9121 1.9935 0.0024 C 0 0 0 0 0 0 0.3202 2.2204 1.3939 C 0 0 0 0 0 0 1.0702 2.5191 2.3190 O 0 0 0 0 0 0 -1.0089 2.0604 1.5165 N 0 0 0 0 0 0 -1.8319 2.2014 2.6649 C 0 0 0 0 0 0 -3.0626 1.5138 2.6686 C 0 0 0 0 0 0 -3.9359 1.6243 3.7658 C 0 0 0 0 0 0 -3.5912 2.4325 4.8655 C 0 0 0 0 0 0 -2.3672 3.1427 4.8743 C 0 0 0 0 0 0 -1.4969 3.0247 3.7662 C 0 0 0 0 0 0 -1.9779 4.0247 6.0115 C 0 0 0 0 0 0 -0.9803 4.7431 6.0087 O 0 0 0 0 0 0 -2.8738 4.0283 7.2455 C 0 0 0 0 0 0 1.6708 0.4241 -5.9624 C 0 0 0 0 0 0 0.7646 0.4727 -6.9933 C 0 0 0 0 0 0 1.2803 -0.0411 -8.2204 C 0 0 0 0 0 0 2.5754 -0.4749 -8.1118 C 0 0 0 0 0 0 3.1907 -0.2552 -6.4957 S 0 0 0 0 0 0 -1.5765 1.8813 -5.3252 H 0 0 0 0 0 0 -2.8680 0.8113 -4.7885 H 0 0 0 0 0 0 -2.1014 1.9070 -3.6469 H 0 0 0 0 0 0 -0.7742 -0.5361 -4.9811 H 0 0 0 0 0 0 -1.2458 -0.4319 -3.3137 H 0 0 0 0 0 0 1.7706 1.3280 0.1018 H 0 0 0 0 0 0 1.2901 2.9487 -0.3635 H 0 0 0 0 0 0 -1.4570 1.7292 0.6749 H 0 0 0 0 0 0 -3.3437 0.8884 1.8338 H 0 0 0 0 0 0 -4.8739 1.0881 3.7631 H 0 0 0 0 0 0 -4.2846 2.5001 5.6907 H 0 0 0 0 0 0 -0.5697 3.5813 3.7727 H 0 0 0 0 0 0 -2.9875 3.0173 7.6352 H 0 0 0 0 0 0 -2.4325 4.6489 8.0251 H 0 0 0 0 0 0 -3.8557 4.4313 7.0001 H 0 0 0 0 0 0 -0.2389 0.8614 -6.9176 H 0 0 0 0 0 0 0.6923 -0.0703 -9.1269 H 0 0 0 0 0 0 3.2105 -0.9022 -8.8753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03466296 > 6.30798 > 0.000118212 > 1 > ZINC03466296-3702 $$$$ ZINC03466665 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0638 3.2785 2.7246 C 0 0 0 0 0 0 -0.1934 2.8970 1.2814 C 0 0 0 0 0 0 0.3928 3.6387 0.2355 C 0 0 0 0 0 0 0.1505 3.2798 -1.1043 C 0 0 0 0 0 0 -0.6761 2.1789 -1.4017 C 0 0 0 0 0 0 -1.2613 1.4247 -0.3641 C 0 0 0 0 0 0 -1.0239 1.7977 0.9795 C 0 0 0 0 0 0 -2.0882 0.3762 -0.6959 O 0 0 0 0 0 0 -1.8657 -0.8677 -0.2260 C 0 0 0 0 0 0 -0.9347 -1.2135 0.4993 O 0 0 0 0 0 0 -2.8636 -1.6899 -0.7005 N 0 0 0 0 0 0 -2.9521 -3.1103 -0.3941 C 0 0 0 0 0 0 -4.4150 -3.5126 -0.1914 C 0 0 0 0 0 0 -5.1527 -3.1557 -1.3485 O 0 0 0 0 0 0 -6.4659 -3.4459 -1.4133 C 0 0 0 0 0 0 -7.0632 -4.0630 -0.5319 O 0 0 0 0 0 0 -7.0250 -2.9787 -2.6122 N 0 0 0 0 0 0 -8.4062 -2.9563 -2.9584 C 0 0 0 0 0 0 -9.2279 -4.0808 -2.7117 C 0 0 0 0 0 0 -10.5883 -4.0656 -3.0774 C 0 0 0 0 0 0 -11.1394 -2.9287 -3.6962 C 0 0 0 0 0 0 -10.3299 -1.8058 -3.9492 C 0 0 0 0 0 0 -8.9686 -1.8182 -3.5852 C 0 0 0 0 0 0 -12.9751 -2.9085 -4.1914 Br 0 0 0 0 0 0 -6.1818 -2.1912 -3.4436 O 0 0 0 0 0 0 -0.7254 3.9376 3.0867 H 0 0 0 0 0 0 0.0905 2.3921 3.3594 H 0 0 0 0 0 0 1.0187 3.7943 2.8294 H 0 0 0 0 0 0 1.0293 4.4839 0.4556 H 0 0 0 0 0 0 0.5991 3.8490 -1.9050 H 0 0 0 0 0 0 -0.8610 1.9088 -2.4308 H 0 0 0 0 0 0 -1.4754 1.2281 1.7790 H 0 0 0 0 0 0 -3.5671 -1.2674 -1.2880 H 0 0 0 0 0 0 -2.5138 -3.6749 -1.2174 H 0 0 0 0 0 0 -2.3787 -3.3575 0.5013 H 0 0 0 0 0 0 -4.4893 -4.5869 -0.0157 H 0 0 0 0 0 0 -4.8310 -3.0079 0.6820 H 0 0 0 0 0 0 -8.8200 -4.9629 -2.2383 H 0 0 0 0 0 0 -11.2114 -4.9263 -2.8824 H 0 0 0 0 0 0 -10.7592 -0.9328 -4.4189 H 0 0 0 0 0 0 -8.3729 -0.9363 -3.7716 H 0 0 0 0 0 0 -6.6726 -2.1337 -4.2478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03466665 > -1.52718 > 0.000119353 > 1 > ZINC03466665-3703 $$$$ ZINC03467078 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.9551 -6.8718 2.1960 C 0 0 0 0 0 0 -4.6498 -6.8708 1.4271 C 0 0 0 0 0 0 -4.1714 -8.0573 0.8396 C 0 0 0 0 0 0 -2.9560 -8.0552 0.1299 C 0 0 0 0 0 0 -2.2028 -6.8625 -0.0015 C 0 0 0 0 0 0 -2.6863 -5.6727 0.5873 C 0 0 0 0 0 0 -3.9066 -5.6804 1.3040 C 0 0 0 0 0 0 -1.8666 -4.5285 0.4120 N 0 0 0 0 0 0 -2.0663 -3.2352 0.7196 C 0 0 0 0 0 0 -3.0716 -2.8097 1.2866 O 0 0 0 0 0 0 -0.9453 -2.2455 0.3409 C 0 0 1 0 0 0 -0.5664 -1.8744 1.2936 H 0 0 0 0 0 0 0.2067 -2.9013 -0.4318 C 0 0 0 0 0 0 0.0378 -3.3236 -1.7718 C 0 0 0 0 0 0 1.1025 -3.9261 -2.4682 C 0 0 0 0 0 0 2.3472 -4.1027 -1.8352 C 0 0 0 0 0 0 2.5270 -3.6738 -0.5065 C 0 0 0 0 0 0 1.4616 -3.0744 0.1922 C 0 0 0 0 0 0 -1.5614 -0.8122 -0.6017 S 0 0 0 0 0 0 -0.1227 0.1930 -0.5071 C 0 0 0 0 0 0 0.6074 0.3745 0.6020 N 0 0 0 0 0 0 1.6981 1.2044 0.3832 N 0 0 0 0 0 0 1.7449 1.6348 -0.8774 C 0 0 0 0 0 0 0.4566 1.0621 -1.9219 S 0 0 0 0 0 0 2.7322 2.4782 -1.3460 N 0 0 0 0 0 0 -1.0025 -6.7792 -0.6804 O 0 0 0 0 0 0 -0.4866 -7.9562 -1.2833 C 0 0 0 0 0 0 -5.7654 -7.0238 3.2588 H 0 0 0 0 0 0 -6.4767 -5.9219 2.0734 H 0 0 0 0 0 0 -6.6166 -7.6652 1.8470 H 0 0 0 0 0 0 -4.7334 -8.9756 0.9320 H 0 0 0 0 0 0 -2.6235 -8.9848 -0.3044 H 0 0 0 0 0 0 -4.2897 -4.7857 1.7699 H 0 0 0 0 0 0 -0.9996 -4.7203 -0.0739 H 0 0 0 0 0 0 -0.9136 -3.1902 -2.2688 H 0 0 0 0 0 0 0.9648 -4.2504 -3.4897 H 0 0 0 0 0 0 3.1661 -4.5617 -2.3702 H 0 0 0 0 0 0 3.4849 -3.8012 -0.0226 H 0 0 0 0 0 0 1.6166 -2.7418 1.2094 H 0 0 0 0 0 0 2.6097 2.9582 -2.2239 H 0 0 0 0 0 0 3.3359 2.9201 -0.6690 H 0 0 0 0 0 0 -0.2902 -8.7311 -0.5412 H 0 0 0 0 0 0 -1.1655 -8.3452 -2.0434 H 0 0 0 0 0 0 0.4583 -7.7226 -1.7739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03467078 > 11_R_19_9_13_12 > -5.09574 > 6.53614e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03467078-3704 $$$$ ZINC03467085 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0538 -3.6329 -1.6174 C 0 0 0 0 0 0 0.4525 -2.6091 -0.6765 C 0 0 0 0 0 0 1.2173 -2.0815 0.3812 C 0 0 0 0 0 0 0.6561 -1.1313 1.2546 C 0 0 0 0 0 0 -0.6817 -0.6981 1.0816 C 0 0 0 0 0 0 -1.4488 -1.2332 0.0226 C 0 0 0 0 0 0 -0.8793 -2.1861 -0.8553 C 0 0 0 0 0 0 -2.7754 -0.7415 -0.0782 N 0 0 0 0 0 0 -3.7976 -1.0943 -0.8767 C 0 0 0 0 0 0 -3.7236 -1.9583 -1.7492 O 0 0 0 0 0 0 -5.1314 -0.3455 -0.6770 C 0 0 2 0 0 0 -5.2867 0.2019 -1.6072 H 0 0 0 0 0 0 -5.0980 0.6524 0.4881 C 0 0 0 0 0 0 -5.0779 0.2048 1.8304 C 0 0 0 0 0 0 -5.0449 1.1315 2.8896 C 0 0 0 0 0 0 -5.0414 2.5124 2.6169 C 0 0 0 0 0 0 -5.0739 2.9657 1.2846 C 0 0 0 0 0 0 -5.1033 2.0396 0.2243 C 0 0 0 0 0 0 -6.5458 -1.4747 -0.4609 S 0 0 0 0 0 0 -7.8404 -0.2988 -0.6368 C 0 0 0 0 0 0 -7.8755 0.6604 -1.5719 N 0 0 0 0 0 0 -9.0071 1.4569 -1.4656 N 0 0 0 0 0 0 -9.7955 1.0621 -0.4661 C 0 0 0 0 0 0 -9.2261 -0.3248 0.4456 S 0 0 0 0 0 0 -10.9861 1.6889 -0.1572 N 0 0 0 0 0 0 -1.3031 0.2299 1.8948 O 0 0 0 0 0 0 -0.5603 0.7910 2.9663 C 0 0 0 0 0 0 0.8032 -4.6408 -1.2856 H 0 0 0 0 0 0 0.6697 -3.5002 -2.6294 H 0 0 0 0 0 0 2.1396 -3.5427 -1.6558 H 0 0 0 0 0 0 2.2385 -2.4028 0.5277 H 0 0 0 0 0 0 1.2753 -0.7502 2.0513 H 0 0 0 0 0 0 -1.4449 -2.6045 -1.6734 H 0 0 0 0 0 0 -2.9964 -0.0263 0.6032 H 0 0 0 0 0 0 -5.0831 -0.8540 2.0514 H 0 0 0 0 0 0 -5.0249 0.7824 3.9121 H 0 0 0 0 0 0 -5.0197 3.2243 3.4295 H 0 0 0 0 0 0 -5.0800 4.0257 1.0746 H 0 0 0 0 0 0 -5.1370 2.4022 -0.7939 H 0 0 0 0 0 0 -11.6548 1.2321 0.4430 H 0 0 0 0 0 0 -11.3534 2.3565 -0.8185 H 0 0 0 0 0 0 -0.2447 0.0256 3.6765 H 0 0 0 0 0 0 0.3143 1.3332 2.6044 H 0 0 0 0 0 0 -1.1885 1.5008 3.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03467085 > 11_S_19_9_13_12 > -5.09119 > 6.04925e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03467085-3705 $$$$ ZINC03469829 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 11.5795 6.2813 -0.3091 C 0 0 0 0 0 0 10.2289 5.7733 -0.7695 C 0 0 0 0 0 0 9.6729 4.6153 -0.1899 C 0 0 0 0 0 0 8.4179 4.1416 -0.6180 C 0 0 0 0 0 0 7.7039 4.8232 -1.6275 C 0 0 0 0 0 0 8.2682 5.9764 -2.2115 C 0 0 0 0 0 0 9.5234 6.4508 -1.7840 C 0 0 0 0 0 0 6.5084 4.3884 -2.0677 N 0 0 0 0 0 0 5.4280 3.7482 -1.4710 C 0 0 0 0 0 0 5.3866 3.3283 -0.2026 N 0 0 0 0 0 0 4.1782 2.7219 0.1076 N 0 0 0 0 0 0 3.3345 2.7133 -0.9304 C 0 0 0 0 0 0 3.9706 3.4399 -2.3997 S 0 0 0 0 0 0 1.7095 2.0262 -0.9119 S 0 0 0 0 0 0 1.3508 2.0440 0.8872 C 0 0 1 0 0 0 2.2229 1.6549 1.4133 H 0 0 0 0 0 0 1.0823 3.4800 1.3765 C 0 0 0 0 0 0 0.2048 1.1011 1.2944 C 0 0 0 0 0 0 -0.2203 1.1328 2.4472 O 0 0 0 0 0 0 -0.2727 0.2886 0.3354 N 0 0 0 0 0 0 -1.3115 -0.6809 0.3870 C 0 0 0 0 0 0 -1.8171 -1.2308 1.6008 C 0 0 0 0 0 0 -2.8411 -2.2051 1.5850 C 0 0 0 0 0 0 -3.3368 -2.6168 0.3393 C 0 0 0 0 0 0 -2.8469 -2.0975 -0.8395 C 0 0 0 0 0 0 -1.8306 -1.1293 -0.8528 C 0 0 0 0 0 0 -3.4914 -2.6663 -1.8900 O 0 0 0 0 0 0 -4.4138 -3.5670 -1.3316 C 0 0 0 0 0 0 -4.3044 -3.5283 0.0682 O 0 0 0 0 0 0 12.3748 5.8184 -0.8937 H 0 0 0 0 0 0 11.6505 7.3630 -0.4268 H 0 0 0 0 0 0 11.7450 6.0469 0.7429 H 0 0 0 0 0 0 10.2042 4.0822 0.5849 H 0 0 0 0 0 0 8.0154 3.2481 -0.1638 H 0 0 0 0 0 0 7.7445 6.5142 -2.9878 H 0 0 0 0 0 0 9.9407 7.3375 -2.2386 H 0 0 0 0 0 0 6.2808 4.7340 -2.9859 H 0 0 0 0 0 0 0.2135 3.9110 0.8784 H 0 0 0 0 0 0 0.8923 3.5051 2.4506 H 0 0 0 0 0 0 1.9344 4.1330 1.1905 H 0 0 0 0 0 0 0.1508 0.4472 -0.5677 H 0 0 0 0 0 0 -1.4293 -0.9257 2.5609 H 0 0 0 0 0 0 -3.2287 -2.6228 2.5021 H 0 0 0 0 0 0 -1.4690 -0.7430 -1.7939 H 0 0 0 0 0 0 -4.2021 -4.5761 -1.6870 H 0 0 0 0 0 0 -5.4254 -3.2854 -1.6268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03469829 > 15_S_14_18_17_16 > 1.5254 > 8.79563e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03469829-3706 $$$$ ZINC03469833 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 16.3701 -1.5870 8.9914 C 0 0 0 0 0 0 15.3740 -1.6440 7.8519 C 0 0 0 0 0 0 14.1737 -0.9091 7.9231 C 0 0 0 0 0 0 13.2449 -0.9652 6.8662 C 0 0 0 0 0 0 13.5039 -1.7620 5.7298 C 0 0 0 0 0 0 14.7087 -2.4919 5.6602 C 0 0 0 0 0 0 15.6382 -2.4364 6.7168 C 0 0 0 0 0 0 12.6425 -1.8265 4.6974 N 0 0 0 0 0 0 11.2575 -1.7789 4.5836 C 0 0 0 0 0 0 10.4089 -1.5679 5.5946 N 0 0 0 0 0 0 9.0865 -1.5713 5.1758 N 0 0 0 0 0 0 8.9716 -1.7992 3.8627 C 0 0 0 0 0 0 10.4989 -2.0102 3.0176 S 0 0 0 0 0 0 7.4487 -1.8724 2.9746 S 0 0 0 0 0 0 6.2772 -2.2512 4.3348 C 0 0 2 0 0 0 6.5046 -1.5940 5.1745 H 0 0 0 0 0 0 6.4325 -3.7122 4.7984 C 0 0 0 0 0 0 4.8111 -1.9373 3.9880 C 0 0 0 0 0 0 3.9219 -2.2811 4.7638 O 0 0 0 0 0 0 4.5936 -1.2972 2.8257 N 0 0 0 0 0 0 3.3768 -0.8723 2.2255 C 0 0 0 0 0 0 2.1512 -0.7348 2.9399 C 0 0 0 0 0 0 0.9775 -0.2913 2.2888 C 0 0 0 0 0 0 1.0599 0.0146 0.9227 C 0 0 0 0 0 0 2.2431 -0.1062 0.2264 C 0 0 0 0 0 0 3.4231 -0.5439 0.8480 C 0 0 0 0 0 0 2.0486 0.2551 -1.0675 O 0 0 0 0 0 0 0.6924 0.6080 -1.1672 C 0 0 0 0 0 0 0.0841 0.4554 0.0895 O 0 0 0 0 0 0 16.1438 -2.3591 9.7272 H 0 0 0 0 0 0 17.3868 -1.7434 8.6299 H 0 0 0 0 0 0 16.3364 -0.6175 9.4894 H 0 0 0 0 0 0 13.9567 -0.2982 8.7871 H 0 0 0 0 0 0 12.3357 -0.3868 6.9401 H 0 0 0 0 0 0 14.9317 -3.1079 4.8017 H 0 0 0 0 0 0 16.5534 -3.0066 6.6516 H 0 0 0 0 0 0 13.0803 -2.1258 3.8413 H 0 0 0 0 0 0 7.4434 -3.9161 5.1500 H 0 0 0 0 0 0 5.7574 -3.9411 5.6244 H 0 0 0 0 0 0 6.2111 -4.4090 3.9896 H 0 0 0 0 0 0 5.4357 -1.1544 2.2865 H 0 0 0 0 0 0 2.0868 -0.9572 3.9943 H 0 0 0 0 0 0 0.0464 -0.1879 2.8256 H 0 0 0 0 0 0 4.3336 -0.6274 0.2737 H 0 0 0 0 0 0 0.1980 -0.0387 -1.8932 H 0 0 0 0 0 0 0.6064 1.6458 -1.4913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03469833 > 15_R_14_18_17_16 > 1.52601 > 0.000130101 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03469833-3707 $$$$ ZINC03469853 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.2258 -3.4690 -9.2265 C 0 0 0 0 0 0 4.8652 -2.9248 -7.8598 C 0 0 0 0 0 0 4.0134 -1.8081 -7.7444 C 0 0 0 0 0 0 3.6739 -1.3043 -6.4741 C 0 0 0 0 0 0 4.1775 -1.9160 -5.3056 C 0 0 0 0 0 0 5.0339 -3.0303 -5.4255 C 0 0 0 0 0 0 5.3740 -3.5348 -6.6957 C 0 0 0 0 0 0 3.8827 -1.4503 -4.0775 N 0 0 0 0 0 0 2.7663 -0.8462 -3.5099 C 0 0 0 0 0 0 1.6528 -0.5121 -4.1696 N 0 0 0 0 0 0 0.7098 0.0752 -3.3389 N 0 0 0 0 0 0 1.1395 0.1753 -2.0761 C 0 0 0 0 0 0 2.7507 -0.4701 -1.7953 S 0 0 0 0 0 0 0.2137 0.8624 -0.7405 S 0 0 0 0 0 0 -0.9713 1.9222 -1.6564 C 0 0 2 0 0 0 -1.3729 1.3444 -2.4892 H 0 0 0 0 0 0 -0.2654 3.1703 -2.2198 C 0 0 0 0 0 0 -2.2092 2.3165 -0.8313 C 0 0 0 0 0 0 -3.0029 3.1344 -1.2917 O 0 0 0 0 0 0 -2.3393 1.7294 0.3713 N 0 0 0 0 0 0 -3.3499 1.8738 1.3603 C 0 0 0 0 0 0 -3.0619 1.3782 2.6504 C 0 0 0 0 0 0 -4.0157 1.4694 3.6827 C 0 0 0 0 0 0 -5.2718 2.0523 3.4321 C 0 0 0 0 0 0 -5.5727 2.5402 2.1468 C 0 0 0 0 0 0 -4.6200 2.4499 1.1134 C 0 0 0 0 0 0 5.2451 -2.6716 -9.9700 H 0 0 0 0 0 0 6.2095 -3.9390 -9.2128 H 0 0 0 0 0 0 4.4931 -4.2131 -9.5398 H 0 0 0 0 0 0 3.6148 -1.3306 -8.6275 H 0 0 0 0 0 0 3.0259 -0.4425 -6.4114 H 0 0 0 0 0 0 5.4338 -3.5157 -4.5477 H 0 0 0 0 0 0 6.0255 -4.3931 -6.7708 H 0 0 0 0 0 0 4.5520 -1.7343 -3.3807 H 0 0 0 0 0 0 0.5463 2.9016 -2.8949 H 0 0 0 0 0 0 -0.9562 3.7955 -2.7875 H 0 0 0 0 0 0 0.1514 3.7830 -1.4200 H 0 0 0 0 0 0 -1.5606 1.1326 0.6095 H 0 0 0 0 0 0 -2.1034 0.9276 2.8627 H 0 0 0 0 0 0 -3.7835 1.0917 4.6678 H 0 0 0 0 0 0 -6.0048 2.1231 4.2229 H 0 0 0 0 0 0 -6.5375 2.9840 1.9487 H 0 0 0 0 0 0 -4.8916 2.8245 0.1380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03469853 > 15_R_14_18_17_16 > -9.63952 > 0.000103981 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03469853-3708 $$$$ ZINC03469858 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.0688 7.2401 15.1892 C 0 0 0 0 0 0 -8.1449 7.0714 14.0009 C 0 0 0 0 0 0 -7.2612 5.9753 13.9411 C 0 0 0 0 0 0 -6.4046 5.8154 12.8351 C 0 0 0 0 0 0 -6.4274 6.7466 11.7740 C 0 0 0 0 0 0 -7.3096 7.8451 11.8401 C 0 0 0 0 0 0 -8.1667 8.0057 12.9460 C 0 0 0 0 0 0 -5.6117 6.6293 10.7095 N 0 0 0 0 0 0 -5.0801 5.5535 10.0074 C 0 0 0 0 0 0 -5.2481 4.2667 10.3285 N 0 0 0 0 0 0 -4.5980 3.4183 9.4439 N 0 0 0 0 0 0 -3.9578 4.0895 8.4799 C 0 0 0 0 0 0 -4.1124 5.8382 8.5706 S 0 0 0 0 0 0 -3.0422 3.3382 7.1764 S 0 0 0 0 0 0 -2.6494 1.7505 7.9782 C 0 0 0 0 0 0 -1.7200 0.8675 7.1520 C 0 0 0 0 0 0 -0.7710 0.3254 7.7119 O 0 0 0 0 0 0 -2.0447 0.7465 5.8554 N 0 0 0 0 0 0 -1.4150 0.0692 4.8823 C 0 0 0 0 0 0 -0.3786 -0.5835 4.9972 O 0 0 0 0 0 0 -2.1213 0.1665 3.5589 C 0 0 0 0 0 0 -3.4775 -0.2271 3.4770 C 0 0 0 0 0 0 -4.1699 -0.1674 2.2543 C 0 0 0 0 0 0 -3.5085 0.2868 1.1010 C 0 0 0 0 0 0 -2.1587 0.6792 1.1699 C 0 0 0 0 0 0 -1.4468 0.6232 2.3958 C 0 0 0 0 0 0 -0.1344 1.0325 2.5136 O 0 0 0 0 0 0 0.6261 1.2234 1.3299 C 0 0 0 0 0 0 -8.6146 6.8378 16.0952 H 0 0 0 0 0 0 -9.2916 8.2930 15.3646 H 0 0 0 0 0 0 -10.0075 6.7144 15.0129 H 0 0 0 0 0 0 -7.2334 5.2508 14.7419 H 0 0 0 0 0 0 -5.7300 4.9721 12.8164 H 0 0 0 0 0 0 -7.3457 8.5726 11.0430 H 0 0 0 0 0 0 -8.8413 8.8487 12.9791 H 0 0 0 0 0 0 -5.4712 7.5026 10.2280 H 0 0 0 0 0 0 -3.5681 1.1997 8.1822 H 0 0 0 0 0 0 -2.1787 1.9493 8.9425 H 0 0 0 0 0 0 -2.8520 1.2592 5.5525 H 0 0 0 0 0 0 -3.9886 -0.6017 4.3527 H 0 0 0 0 0 0 -5.2036 -0.4787 2.1984 H 0 0 0 0 0 0 -4.0354 0.3326 0.1588 H 0 0 0 0 0 0 -1.6911 1.0293 0.2626 H 0 0 0 0 0 0 0.5965 0.3421 0.6875 H 0 0 0 0 0 0 1.6676 1.3995 1.5986 H 0 0 0 0 0 0 0.2796 2.0930 0.7704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03469858 > -14.8791 > 7.98638e-05 > 1 > ZINC03469858-3709 $$$$ ZINC03469935 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.0752 -4.5364 1.9089 C 0 0 0 0 0 0 -10.7583 -4.0949 1.3048 C 0 0 0 0 0 0 -10.2602 -2.8016 1.5604 C 0 0 0 0 0 0 -9.0338 -2.3918 1.0030 C 0 0 0 0 0 0 -8.2894 -3.2733 0.1893 C 0 0 0 0 0 0 -8.7939 -4.5650 -0.0683 C 0 0 0 0 0 0 -10.0205 -4.9757 0.4888 C 0 0 0 0 0 0 -7.1205 -2.9072 -0.3690 N 0 0 0 0 0 0 -6.0730 -2.0812 0.0236 C 0 0 0 0 0 0 -6.0475 -1.3489 1.1417 N 0 0 0 0 0 0 -4.8712 -0.6237 1.2646 N 0 0 0 0 0 0 -4.0397 -0.8308 0.2374 C 0 0 0 0 0 0 -4.6393 -1.9481 -0.9807 S 0 0 0 0 0 0 -2.4544 -0.0816 0.0552 S 0 0 0 0 0 0 -2.4482 0.9681 1.5527 C 0 0 0 0 0 0 -1.1878 1.8140 1.7426 C 0 0 0 0 0 0 -1.1502 2.6188 2.6693 O 0 0 0 0 0 0 -0.1928 1.6163 0.8597 N 0 0 0 0 0 0 1.0856 2.2322 0.7585 C 0 0 0 0 0 0 1.6632 3.0284 1.7756 C 0 0 0 0 0 0 2.9409 3.5893 1.5940 C 0 0 0 0 0 0 3.6572 3.3599 0.4043 C 0 0 0 0 0 0 3.0979 2.5586 -0.6204 C 0 0 0 0 0 0 1.8174 2.0026 -0.4265 C 0 0 0 0 0 0 3.7250 2.2764 -1.8146 O 0 0 0 0 0 0 5.0125 2.8307 -2.0420 C 0 0 0 0 0 0 -12.7519 -3.6897 2.0276 H 0 0 0 0 0 0 -12.5682 -5.2738 1.2748 H 0 0 0 0 0 0 -11.9078 -4.9826 2.8894 H 0 0 0 0 0 0 -10.8139 -2.1156 2.1847 H 0 0 0 0 0 0 -8.6766 -1.3930 1.2066 H 0 0 0 0 0 0 -8.2449 -5.2581 -0.6883 H 0 0 0 0 0 0 -10.3902 -5.9705 0.2877 H 0 0 0 0 0 0 -6.8792 -3.4649 -1.1720 H 0 0 0 0 0 0 -2.5680 0.3385 2.4351 H 0 0 0 0 0 0 -3.3059 1.6413 1.5223 H 0 0 0 0 0 0 -0.4234 0.9472 0.1392 H 0 0 0 0 0 0 1.1519 3.2208 2.7067 H 0 0 0 0 0 0 3.3730 4.1977 2.3748 H 0 0 0 0 0 0 4.6337 3.8082 0.3050 H 0 0 0 0 0 0 1.3988 1.3931 -1.2137 H 0 0 0 0 0 0 4.9850 3.9212 -2.0300 H 0 0 0 0 0 0 5.7343 2.4784 -1.3038 H 0 0 0 0 0 0 5.3690 2.5214 -3.0244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03469935 > -8.55044 > 0.000109621 > 1 > ZINC03469935-3710 $$$$ ZINC03469943 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3728 -15.2376 -2.1944 C 0 0 0 0 0 0 2.4550 -13.8889 -1.5100 C 0 0 0 0 0 0 2.8544 -12.7493 -2.2364 C 0 0 0 0 0 0 2.9266 -11.4943 -1.6023 C 0 0 0 0 0 0 2.5936 -11.3644 -0.2363 C 0 0 0 0 0 0 2.1993 -12.5083 0.4885 C 0 0 0 0 0 0 2.1269 -13.7640 -0.1451 C 0 0 0 0 0 0 2.6652 -10.1814 0.4020 N 0 0 0 0 0 0 2.4455 -8.8606 0.0268 C 0 0 0 0 0 0 2.1455 -8.4512 -1.2099 N 0 0 0 0 0 0 1.9849 -7.0750 -1.2804 N 0 0 0 0 0 0 2.1641 -6.4835 -0.0940 C 0 0 0 0 0 0 2.5517 -7.5809 1.2240 S 0 0 0 0 0 0 2.0398 -4.7493 0.1983 S 0 0 0 0 0 0 1.5751 -4.1981 -1.4826 C 0 0 0 0 0 0 1.3609 -2.6907 -1.6307 C 0 0 0 0 0 0 0.9321 -2.2562 -2.6961 O 0 0 0 0 0 0 1.6568 -1.9336 -0.5594 N 0 0 0 0 0 0 1.5692 -0.5267 -0.3766 C 0 0 0 0 0 0 1.4145 0.4005 -1.4339 C 0 0 0 0 0 0 1.3514 1.7807 -1.1637 C 0 0 0 0 0 0 1.4455 2.2672 0.1540 C 0 0 0 0 0 0 1.6091 1.3393 1.2111 C 0 0 0 0 0 0 1.6729 -0.0420 0.9437 C 0 0 0 0 0 0 1.3735 3.6324 0.3224 O 0 0 0 0 0 0 1.4541 4.1506 1.6419 C 0 0 0 0 0 0 3.1112 -15.3140 -2.9932 H 0 0 0 0 0 0 2.5584 -16.0466 -1.4873 H 0 0 0 0 0 0 1.3824 -15.3794 -2.6274 H 0 0 0 0 0 0 3.1079 -12.8292 -3.2835 H 0 0 0 0 0 0 3.2430 -10.6369 -2.1779 H 0 0 0 0 0 0 1.9406 -12.4366 1.5344 H 0 0 0 0 0 0 1.8165 -14.6295 0.4219 H 0 0 0 0 0 0 2.7451 -10.2807 1.4009 H 0 0 0 0 0 0 0.6558 -4.7019 -1.7840 H 0 0 0 0 0 0 2.3499 -4.4994 -2.1885 H 0 0 0 0 0 0 1.9471 -2.4724 0.2437 H 0 0 0 0 0 0 1.3476 0.0827 -2.4631 H 0 0 0 0 0 0 1.2307 2.4772 -1.9803 H 0 0 0 0 0 0 1.6887 1.6617 2.2374 H 0 0 0 0 0 0 1.7980 -0.7272 1.7692 H 0 0 0 0 0 0 0.6390 3.7812 2.2656 H 0 0 0 0 0 0 2.4085 3.9044 2.1091 H 0 0 0 0 0 0 1.3754 5.2371 1.6067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03469943 > -13.3179 > 0.00010194 > 1 > ZINC03469943-3711 $$$$ ZINC03470054 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.3645 1.1601 -0.0470 C 0 0 0 0 0 0 -0.9783 1.5601 0.0605 C 0 0 0 0 0 0 -1.2967 2.9295 0.1014 C 0 0 0 0 0 0 -0.2847 3.9096 0.0419 C 0 0 0 0 0 0 1.0805 3.5115 -0.0510 C 0 0 0 0 0 0 1.3827 2.1306 -0.1050 C 0 0 0 0 0 0 2.2298 4.4371 -0.1083 C 0 0 0 0 0 0 2.2338 5.6032 0.4304 N 0 0 0 0 0 0 3.3583 6.3481 0.3001 N 0 0 0 0 0 0 3.5045 7.5865 0.7951 C 0 0 0 0 0 0 2.6226 8.2083 1.3845 O 0 0 0 0 0 0 4.8335 8.2263 0.5248 C 0 0 0 0 0 0 6.0370 7.4852 0.6108 C 0 0 0 0 0 0 7.2792 8.1130 0.3838 C 0 0 0 0 0 0 7.3282 9.4887 0.0831 C 0 0 0 0 0 0 6.1333 10.2313 0.0146 C 0 0 0 0 0 0 4.8911 9.6056 0.2288 C 0 0 0 0 0 0 6.1964 11.9881 -0.3442 S 0 0 0 0 0 0 7.5379 12.3129 -0.8514 O 0 0 0 0 0 0 4.9901 12.3569 -1.0987 O 0 0 0 0 0 0 6.0616 12.7108 1.2187 N 0 0 0 0 0 0 4.7749 12.7594 1.9197 C 0 0 0 0 0 0 5.1062 12.4234 3.3748 C 0 0 0 0 0 0 6.5444 12.9091 3.5347 C 0 0 0 0 0 0 7.1729 12.6270 2.1685 C 0 0 0 0 0 0 -0.7981 5.5628 0.0424 Cl 0 0 0 0 0 0 0.6141 0.1089 -0.0823 H 0 0 0 0 0 0 -1.7648 0.8200 0.1058 H 0 0 0 0 0 0 -2.3299 3.2375 0.1713 H 0 0 0 0 0 0 2.4090 1.8005 -0.1803 H 0 0 0 0 0 0 3.1240 4.0790 -0.6211 H 0 0 0 0 0 0 4.1134 5.9390 -0.2255 H 0 0 0 0 0 0 6.0187 6.4356 0.8683 H 0 0 0 0 0 0 8.1957 7.5440 0.4493 H 0 0 0 0 0 0 8.2741 9.9822 -0.0892 H 0 0 0 0 0 0 3.9830 10.1887 0.1643 H 0 0 0 0 0 0 4.3653 13.7660 1.8267 H 0 0 0 0 0 0 4.0510 12.0671 1.4900 H 0 0 0 0 0 0 5.0592 11.3434 3.5229 H 0 0 0 0 0 0 4.4185 12.8889 4.0815 H 0 0 0 0 0 0 7.0711 12.4169 4.3528 H 0 0 0 0 0 0 6.5519 13.9828 3.7280 H 0 0 0 0 0 0 7.5993 11.6237 2.1412 H 0 0 0 0 0 0 7.9586 13.3368 1.9054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03470054 > 29.617 > 0.000129525 > 1 > ZINC03470054-3712 $$$$ ZINC03470083 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4327 4.1343 -0.6166 C 0 0 0 0 0 0 1.2862 3.3283 -0.7741 C 0 0 0 0 0 0 1.3608 1.9290 -0.5705 C 0 0 0 0 0 0 2.6003 1.3457 -0.2286 C 0 0 0 0 0 0 3.7446 2.1520 -0.0829 C 0 0 0 0 0 0 3.6645 3.5460 -0.2677 C 0 0 0 0 0 0 5.3167 1.3984 0.3397 S 0 0 0 0 0 0 6.2363 2.4556 0.7855 O 0 0 0 0 0 0 5.0603 0.2144 1.1723 O 0 0 0 0 0 0 5.9003 0.8334 -1.1843 N 0 0 0 0 0 0 5.3324 -0.3623 -1.8141 C 0 0 0 0 0 0 5.2223 -0.0109 -3.2990 C 0 0 0 0 0 0 6.3413 1.0056 -3.5100 C 0 0 0 0 0 0 6.3729 1.7836 -2.1931 C 0 0 0 0 0 0 0.1614 1.0495 -0.7621 C 0 0 0 0 0 0 0.2808 -0.0724 -1.2518 O 0 0 0 0 0 0 -0.9958 1.5561 -0.3107 N 0 0 0 0 0 0 -2.1881 0.9181 -0.3958 N 0 0 0 0 0 0 -3.2123 1.5034 0.1141 C 0 0 0 0 0 0 -4.5547 0.9009 0.0780 C 0 0 0 0 0 0 -4.7860 -0.3617 -0.5183 C 0 0 0 0 0 0 -6.0820 -0.9146 -0.5390 C 0 0 0 0 0 0 -7.1572 -0.2119 0.0351 C 0 0 0 0 0 0 -6.9365 1.0439 0.6306 C 0 0 0 0 0 0 -5.6408 1.5982 0.6522 C 0 0 0 0 0 0 -8.9067 -0.9566 0.0068 Br 0 0 0 0 0 0 2.3717 5.2023 -0.7714 H 0 0 0 0 0 0 0.3554 3.7923 -1.0687 H 0 0 0 0 0 0 2.6788 0.2783 -0.0753 H 0 0 0 0 0 0 4.5510 4.1522 -0.1465 H 0 0 0 0 0 0 6.0135 -1.1986 -1.6516 H 0 0 0 0 0 0 4.3690 -0.6308 -1.3807 H 0 0 0 0 0 0 4.2552 0.4541 -3.4965 H 0 0 0 0 0 0 5.3129 -0.8839 -3.9461 H 0 0 0 0 0 0 6.1762 1.6465 -4.3766 H 0 0 0 0 0 0 7.2899 0.4859 -3.6526 H 0 0 0 0 0 0 5.6954 2.6371 -2.2340 H 0 0 0 0 0 0 7.3679 2.1520 -1.9387 H 0 0 0 0 0 0 -0.9956 2.4581 0.1375 H 0 0 0 0 0 0 -3.1059 2.4776 0.5944 H 0 0 0 0 0 0 -3.9708 -0.9157 -0.9634 H 0 0 0 0 0 0 -6.2523 -1.8788 -0.9952 H 0 0 0 0 0 0 -7.7649 1.5796 1.0707 H 0 0 0 0 0 0 -5.4898 2.5632 1.1142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03470083 > 19.2395 > 8.5594e-05 > 1 > ZINC03470083-3713 $$$$ ZINC03470089 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4327 4.1341 -0.6147 C 0 0 0 0 0 0 1.2863 3.3279 -0.7726 C 0 0 0 0 0 0 1.3611 1.9286 -0.5692 C 0 0 0 0 0 0 2.6006 1.3454 -0.2273 C 0 0 0 0 0 0 3.7448 2.1518 -0.0814 C 0 0 0 0 0 0 3.6645 3.5458 -0.2659 C 0 0 0 0 0 0 5.3170 1.3983 0.3411 S 0 0 0 0 0 0 6.2367 2.4557 0.7864 O 0 0 0 0 0 0 5.0609 0.2145 1.1739 O 0 0 0 0 0 0 5.9002 0.8331 -1.1830 N 0 0 0 0 0 0 5.3322 -0.3628 -1.8125 C 0 0 0 0 0 0 5.2211 -0.0114 -3.2972 C 0 0 0 0 0 0 6.3398 1.0052 -3.5091 C 0 0 0 0 0 0 6.3722 1.7833 -2.1922 C 0 0 0 0 0 0 0.1619 1.0489 -0.7614 C 0 0 0 0 0 0 0.2816 -0.0729 -1.2511 O 0 0 0 0 0 0 -0.9956 1.5554 -0.3104 N 0 0 0 0 0 0 -2.1879 0.9177 -0.3961 N 0 0 0 0 0 0 -3.2122 1.5034 0.1131 C 0 0 0 0 0 0 -4.5550 0.9017 0.0765 C 0 0 0 0 0 0 -4.7869 -0.3606 -0.5197 C 0 0 0 0 0 0 -6.0833 -0.9127 -0.5409 C 0 0 0 0 0 0 -7.1585 -0.2093 0.0328 C 0 0 0 0 0 0 -6.9370 1.0466 0.6283 C 0 0 0 0 0 0 -5.6408 1.5998 0.6502 C 0 0 0 0 0 0 -8.7451 -0.8836 0.0067 Cl 0 0 0 0 0 0 2.3714 5.2021 -0.7693 H 0 0 0 0 0 0 0.3555 3.7919 -1.0672 H 0 0 0 0 0 0 2.6792 0.2780 -0.0742 H 0 0 0 0 0 0 4.5509 4.1521 -0.1445 H 0 0 0 0 0 0 6.0137 -1.1989 -1.6504 H 0 0 0 0 0 0 4.3692 -0.6315 -1.3784 H 0 0 0 0 0 0 4.2538 0.4536 -3.4941 H 0 0 0 0 0 0 5.3113 -0.8844 -3.9444 H 0 0 0 0 0 0 6.1741 1.6461 -4.3755 H 0 0 0 0 0 0 7.2885 0.4856 -3.6522 H 0 0 0 0 0 0 5.6947 2.6368 -2.2328 H 0 0 0 0 0 0 7.3673 2.1518 -1.9385 H 0 0 0 0 0 0 -0.9957 2.4574 0.1378 H 0 0 0 0 0 0 -3.1057 2.4776 0.5934 H 0 0 0 0 0 0 -3.9720 -0.9153 -0.9644 H 0 0 0 0 0 0 -6.2529 -1.8770 -0.9974 H 0 0 0 0 0 0 -7.7643 1.5840 1.0684 H 0 0 0 0 0 0 -5.4892 2.5648 1.1121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03470089 > 19.3616 > 6.66972e-05 > 1 > ZINC03470089-3714 $$$$ ZINC03470104 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1988 1.7542 -0.5842 C 0 0 0 0 0 0 -0.0620 1.1444 -0.7498 C 0 0 0 0 0 0 -1.2499 1.8881 -0.5469 C 0 0 0 0 0 0 -1.1589 3.2530 -0.1968 C 0 0 0 0 0 0 0.1011 3.8606 -0.0436 C 0 0 0 0 0 0 1.2816 3.1150 -0.2280 C 0 0 0 0 0 0 0.2027 5.5979 0.3901 S 0 0 0 0 0 0 -0.9689 5.9473 1.2061 O 0 0 0 0 0 0 1.5669 5.8838 0.8585 O 0 0 0 0 0 0 0.0162 6.3908 -1.1321 N 0 0 0 0 0 0 1.0905 6.3678 -2.1272 C 0 0 0 0 0 0 0.3773 6.2394 -3.4757 C 0 0 0 0 0 0 -0.9908 6.8682 -3.2239 C 0 0 0 0 0 0 -1.2965 6.4895 -1.7743 C 0 0 0 0 0 0 -2.6006 1.2683 -0.7487 C 0 0 0 0 0 0 -3.5195 1.9221 -1.2386 O 0 0 0 0 0 0 -2.7193 0.0072 -0.3067 N 0 0 0 0 0 0 -3.8522 -0.7315 -0.3982 N 0 0 0 0 0 0 -3.8235 -1.9180 0.0951 C 0 0 0 0 0 0 -4.9772 -2.8481 0.0719 C 0 0 0 0 0 0 -6.2818 -2.4239 -0.3045 C 0 0 0 0 0 0 -7.3564 -3.3336 -0.3160 C 0 0 0 0 0 0 -7.1585 -4.6762 0.0468 C 0 0 0 0 0 0 -5.8763 -5.1096 0.4242 C 0 0 0 0 0 0 -4.7916 -4.2101 0.4393 C 0 0 0 0 0 0 -3.2479 -4.8402 0.9117 Cl 0 0 0 0 0 0 -6.5440 -1.1418 -0.6529 F 0 0 0 0 0 0 2.1031 1.1826 -0.7382 H 0 0 0 0 0 0 -0.1074 0.1069 -1.0499 H 0 0 0 0 0 0 -2.0539 3.8411 -0.0459 H 0 0 0 0 0 0 2.2414 3.5947 -0.0999 H 0 0 0 0 0 0 1.6523 7.3002 -2.0564 H 0 0 0 0 0 0 1.7821 5.5439 -1.9470 H 0 0 0 0 0 0 0.2568 5.1853 -3.7301 H 0 0 0 0 0 0 0.9221 6.7207 -4.2884 H 0 0 0 0 0 0 -1.7543 6.5210 -3.9208 H 0 0 0 0 0 0 -0.9221 7.9534 -3.3136 H 0 0 0 0 0 0 -1.8017 5.5246 -1.7306 H 0 0 0 0 0 0 -1.9223 7.2229 -1.2636 H 0 0 0 0 0 0 -1.9295 -0.4307 0.1394 H 0 0 0 0 0 0 -2.9007 -2.2705 0.5564 H 0 0 0 0 0 0 -8.3389 -2.9885 -0.6048 H 0 0 0 0 0 0 -7.9874 -5.3697 0.0365 H 0 0 0 0 0 0 -5.7198 -6.1417 0.7041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC03470104 > 26.8958 > 9.53235e-05 > 1 > ZINC03470104-3715 $$$$ ZINC03470206 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.4579 -3.1748 0.3589 C 0 0 0 0 0 0 -3.5113 -2.3604 0.1448 C 0 0 0 0 0 0 -4.8966 -2.8826 0.0308 C 0 0 0 0 0 0 -5.2848 -4.0209 0.7779 C 0 0 0 0 0 0 -6.5873 -4.5478 0.6778 C 0 0 0 0 0 0 -7.5263 -3.9444 -0.1775 C 0 0 0 0 0 0 -7.1577 -2.8137 -0.9287 C 0 0 0 0 0 0 -5.8561 -2.2856 -0.8289 C 0 0 0 0 0 0 -5.5414 -1.1951 -1.5701 F 0 0 0 0 0 0 -3.3934 -0.9801 0.0647 N 0 0 0 0 0 0 -2.1742 -0.3127 0.1306 N 0 0 0 0 0 0 -2.0696 0.9618 -0.2616 C 0 0 0 0 0 0 -3.0308 1.6190 -0.6591 O 0 0 0 0 0 0 -0.7105 1.5801 -0.1247 C 0 0 0 0 0 0 0.4648 0.8377 -0.3942 C 0 0 0 0 0 0 1.7331 1.4451 -0.2871 C 0 0 0 0 0 0 1.8354 2.8023 0.0770 C 0 0 0 0 0 0 0.6666 3.5470 0.3273 C 0 0 0 0 0 0 -0.6004 2.9419 0.2320 C 0 0 0 0 0 0 0.7916 5.2801 0.7712 S 0 0 0 0 0 0 -0.3525 5.6292 1.6255 O 0 0 0 0 0 0 2.1713 5.5553 1.1987 O 0 0 0 0 0 0 0.5615 6.0853 -0.7385 N 0 0 0 0 0 0 1.6055 6.0682 -1.7655 C 0 0 0 0 0 0 0.8519 5.9482 -3.0927 C 0 0 0 0 0 0 -0.5073 6.5768 -2.7961 C 0 0 0 0 0 0 -0.7697 6.1903 -1.3400 C 0 0 0 0 0 0 -2.5814 -4.2459 0.4252 H 0 0 0 0 0 0 -1.4505 -2.8052 0.4665 H 0 0 0 0 0 0 -4.5858 -4.4941 1.4512 H 0 0 0 0 0 0 -6.8656 -5.4144 1.2607 H 0 0 0 0 0 0 -8.5265 -4.3453 -0.2567 H 0 0 0 0 0 0 -7.8728 -2.3439 -1.5876 H 0 0 0 0 0 0 -4.1659 -0.4329 -0.3138 H 0 0 0 0 0 0 -1.4026 -0.8291 0.5204 H 0 0 0 0 0 0 0.4031 -0.1978 -0.6983 H 0 0 0 0 0 0 2.6277 0.8737 -0.4906 H 0 0 0 0 0 0 2.8010 3.2800 0.1619 H 0 0 0 0 0 0 -1.4853 3.5302 0.4332 H 0 0 0 0 0 0 2.1693 7.0002 -1.7061 H 0 0 0 0 0 0 2.3023 5.2434 -1.6115 H 0 0 0 0 0 0 0.7230 4.8958 -3.3496 H 0 0 0 0 0 0 1.3726 6.4339 -3.9186 H 0 0 0 0 0 0 -1.2918 6.2344 -3.4718 H 0 0 0 0 0 0 -0.4400 7.6623 -2.8817 H 0 0 0 0 0 0 -1.2750 5.2261 -1.2856 H 0 0 0 0 0 0 -1.3779 6.9223 -0.8064 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03470206 > 15.4255 > 4.17622e-05 > 1 > ZINC03470206-3716 $$$$ ZINC03470363 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4230 4.5571 0.2054 C 0 0 0 0 0 0 0.9133 4.1308 0.1117 C 0 0 0 0 0 0 1.1990 2.7662 -0.0767 C 0 0 0 0 0 0 0.1607 1.8168 -0.1659 C 0 0 0 0 0 0 -1.1935 2.2398 -0.0527 C 0 0 0 0 0 0 -1.4670 3.6163 0.1197 C 0 0 0 0 0 0 -2.3535 1.3340 -0.1159 C 0 0 0 0 0 0 -2.3586 0.1667 0.4197 N 0 0 0 0 0 0 -3.4838 -0.5764 0.2883 N 0 0 0 0 0 0 -3.6350 -1.8107 0.7919 C 0 0 0 0 0 0 -2.7607 -2.4251 1.4002 O 0 0 0 0 0 0 -4.9596 -2.4547 0.5102 C 0 0 0 0 0 0 -6.1650 -1.7145 0.5738 C 0 0 0 0 0 0 -7.4034 -2.3462 0.3368 C 0 0 0 0 0 0 -7.4468 -3.7246 0.0483 C 0 0 0 0 0 0 -6.2502 -4.4662 0.0019 C 0 0 0 0 0 0 -5.0116 -3.8368 0.2262 C 0 0 0 0 0 0 -6.3066 -6.2264 -0.3409 S 0 0 0 0 0 0 -7.6421 -6.5582 -0.8592 O 0 0 0 0 0 0 -5.0918 -6.6005 -1.0789 O 0 0 0 0 0 0 -6.1874 -6.9342 1.2302 N 0 0 0 0 0 0 -4.9081 -6.9750 1.9449 C 0 0 0 0 0 0 -5.2548 -6.6253 3.3931 C 0 0 0 0 0 0 -6.6941 -7.1108 3.5428 C 0 0 0 0 0 0 -7.3087 -6.8425 2.1675 C 0 0 0 0 0 0 0.6668 0.0065 -0.4998 Br 0 0 0 0 0 0 -0.6473 5.6052 0.3463 H 0 0 0 0 0 0 1.7191 4.8482 0.1773 H 0 0 0 0 0 0 2.2247 2.4388 -0.1640 H 0 0 0 0 0 0 -2.4877 3.9615 0.2028 H 0 0 0 0 0 0 -3.2469 1.7060 -0.6200 H 0 0 0 0 0 0 -4.2328 -0.1722 -0.2497 H 0 0 0 0 0 0 -6.1515 -0.6625 0.8217 H 0 0 0 0 0 0 -8.3214 -1.7778 0.3850 H 0 0 0 0 0 0 -8.3897 -4.2210 -0.1315 H 0 0 0 0 0 0 -4.1019 -4.4190 0.1785 H 0 0 0 0 0 0 -4.4969 -7.9822 1.8659 H 0 0 0 0 0 0 -4.1802 -6.2864 1.5161 H 0 0 0 0 0 0 -5.2103 -5.5439 3.5313 H 0 0 0 0 0 0 -4.5741 -7.0834 4.1115 H 0 0 0 0 0 0 -7.2298 -6.6113 4.3506 H 0 0 0 0 0 0 -6.7028 -8.1826 3.7463 H 0 0 0 0 0 0 -7.7358 -5.8400 2.1261 H 0 0 0 0 0 0 -8.0908 -7.5556 1.9030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03470363 > 29.622 > 6.79128e-05 > 1 > ZINC03470363-3717 $$$$ ZINC03470453 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.2069 1.5055 -8.3443 C 0 0 0 0 0 0 10.7215 2.7719 -8.0185 C 0 0 0 0 0 0 10.3875 3.3644 -6.7873 C 0 0 0 0 0 0 9.5368 2.7069 -5.8751 C 0 0 0 0 0 0 8.9982 1.4294 -6.2053 C 0 0 0 0 0 0 9.3550 0.8413 -7.4414 C 0 0 0 0 0 0 8.0896 0.6456 -5.3444 C 0 0 0 0 0 0 7.2734 1.1715 -4.5034 N 0 0 0 0 0 0 6.4966 0.3316 -3.7773 N 0 0 0 0 0 0 5.6113 0.7328 -2.8526 C 0 0 0 0 0 0 5.4316 1.9037 -2.5230 O 0 0 0 0 0 0 4.8637 -0.3713 -2.1673 C 0 0 0 0 0 0 4.3828 -1.4913 -2.8880 C 0 0 0 0 0 0 3.6454 -2.4988 -2.2320 C 0 0 0 0 0 0 3.3708 -2.3866 -0.8545 C 0 0 0 0 0 0 3.8341 -1.2643 -0.1409 C 0 0 0 0 0 0 4.5845 -0.2658 -0.7877 C 0 0 0 0 0 0 3.4673 -1.1028 1.6053 S 0 0 0 0 0 0 4.5823 -0.3942 2.2502 O 0 0 0 0 0 0 3.0217 -2.4111 2.1083 O 0 0 0 0 0 0 2.0922 -0.0442 1.6303 N 0 0 0 0 0 0 0.7642 -0.5670 1.2557 C 0 0 0 0 0 0 0.3695 -0.1279 -0.1651 C 0 0 0 0 0 0 0.4470 1.3963 -0.3109 C 0 0 0 0 0 0 1.8577 1.8786 0.0460 C 0 0 0 0 0 0 2.2763 1.4119 1.4538 C 0 0 0 0 0 0 9.2414 3.5059 -4.3681 Cl 0 0 0 0 0 0 10.4633 1.0445 -9.2878 H 0 0 0 0 0 0 11.3757 3.2874 -8.7073 H 0 0 0 0 0 0 10.7930 4.3325 -6.5311 H 0 0 0 0 0 0 8.9651 -0.1286 -7.7155 H 0 0 0 0 0 0 8.1127 -0.4387 -5.4644 H 0 0 0 0 0 0 6.6227 -0.6542 -3.9386 H 0 0 0 0 0 0 4.5577 -1.5766 -3.9512 H 0 0 0 0 0 0 3.2797 -3.3523 -2.7853 H 0 0 0 0 0 0 2.8012 -3.1477 -0.3407 H 0 0 0 0 0 0 4.9293 0.5882 -0.2204 H 0 0 0 0 0 0 0.0326 -0.1985 1.9757 H 0 0 0 0 0 0 0.7494 -1.6545 1.3384 H 0 0 0 0 0 0 -0.6409 -0.4716 -0.3895 H 0 0 0 0 0 0 1.0232 -0.6022 -0.8976 H 0 0 0 0 0 0 0.1943 1.6928 -1.3293 H 0 0 0 0 0 0 -0.2836 1.8697 0.3461 H 0 0 0 0 0 0 2.5653 1.5172 -0.6988 H 0 0 0 0 0 0 1.9025 2.9671 -0.0070 H 0 0 0 0 0 0 1.6754 1.9258 2.2047 H 0 0 0 0 0 0 3.3116 1.6903 1.6550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03470453 > 22.0296 > 6.96394e-05 > 1 > ZINC03470453-3718 $$$$ ZINC03470476 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5415 -2.4568 -2.3137 C 0 0 0 0 0 0 4.3064 -1.4569 -2.9495 C 0 0 0 0 0 0 4.8396 -0.3789 -2.2020 C 0 0 0 0 0 0 4.5842 -0.3068 -0.8155 C 0 0 0 0 0 0 3.8064 -1.2969 -0.1885 C 0 0 0 0 0 0 3.2915 -2.3784 -0.9292 C 0 0 0 0 0 0 3.4712 -1.1771 1.5674 S 0 0 0 0 0 0 4.6176 -0.5233 2.2153 O 0 0 0 0 0 0 2.9919 -2.4853 2.0383 O 0 0 0 0 0 0 2.1309 -0.0772 1.6458 N 0 0 0 0 0 0 0.7813 -0.5469 1.2777 C 0 0 0 0 0 0 0.3793 -0.0547 -0.1236 C 0 0 0 0 0 0 0.5040 1.4697 -0.2279 C 0 0 0 0 0 0 1.9349 1.8963 0.1201 C 0 0 0 0 0 0 2.3586 1.3769 1.5076 C 0 0 0 0 0 0 5.6194 0.7175 -2.8638 C 0 0 0 0 0 0 5.4963 1.8823 -2.4895 O 0 0 0 0 0 0 6.4682 0.3138 -3.8209 N 0 0 0 0 0 0 7.2585 1.1460 -4.5422 N 0 0 0 0 0 0 8.0430 0.6103 -5.4081 C 0 0 0 0 0 0 8.9648 1.3831 -6.2741 C 0 0 0 0 0 0 9.2120 2.7687 -6.0674 C 0 0 0 0 0 0 10.0938 3.4734 -6.9090 C 0 0 0 0 0 0 10.7468 2.8187 -7.9665 C 0 0 0 0 0 0 10.5154 1.4496 -8.1815 C 0 0 0 0 0 0 9.6347 0.7321 -7.3474 C 0 0 0 0 0 0 9.4087 -0.9501 -7.6966 Cl 0 0 0 0 0 0 8.6253 3.4570 -5.0595 F 0 0 0 0 0 0 3.1367 -3.2784 -2.8875 H 0 0 0 0 0 0 4.4628 -1.5156 -4.0175 H 0 0 0 0 0 0 4.9686 0.5155 -0.2274 H 0 0 0 0 0 0 2.7015 -3.1339 -0.4304 H 0 0 0 0 0 0 0.0729 -0.1764 2.0194 H 0 0 0 0 0 0 0.7330 -1.6352 1.3297 H 0 0 0 0 0 0 -0.6450 -0.3593 -0.3411 H 0 0 0 0 0 0 1.0058 -0.5285 -0.8798 H 0 0 0 0 0 0 0.2460 1.8031 -1.2335 H 0 0 0 0 0 0 -0.2009 1.9474 0.4536 H 0 0 0 0 0 0 2.6193 1.5332 -0.6453 H 0 0 0 0 0 0 2.0143 2.9838 0.0964 H 0 0 0 0 0 0 1.7852 1.8877 2.2818 H 0 0 0 0 0 0 3.4050 1.6166 1.7008 H 0 0 0 0 0 0 6.5483 -0.6703 -4.0197 H 0 0 0 0 0 0 8.0347 -0.4740 -5.5211 H 0 0 0 0 0 0 10.2667 4.5253 -6.7324 H 0 0 0 0 0 0 11.4230 3.3648 -8.6088 H 0 0 0 0 0 0 11.0159 0.9422 -8.9940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03470476 > 19.258 > 7.97124e-05 > 1 > ZINC03470476-3719 $$$$ ZINC03470489 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.4993 -2.4483 -2.3340 C 0 0 0 0 0 0 4.2782 -1.4605 -2.9719 C 0 0 0 0 0 0 4.8371 -0.3956 -2.2245 C 0 0 0 0 0 0 4.5927 -0.3234 -0.8360 C 0 0 0 0 0 0 3.8019 -1.3018 -0.2067 C 0 0 0 0 0 0 3.2615 -2.3707 -0.9474 C 0 0 0 0 0 0 3.4844 -1.1840 1.5527 S 0 0 0 0 0 0 4.6435 -0.5435 2.1910 O 0 0 0 0 0 0 2.9969 -2.4890 2.0240 O 0 0 0 0 0 0 2.1560 -0.0711 1.6471 N 0 0 0 0 0 0 0.7979 -0.5262 1.2923 C 0 0 0 0 0 0 0.3865 -0.0278 -0.1041 C 0 0 0 0 0 0 0.5275 1.4953 -0.2085 C 0 0 0 0 0 0 1.9664 1.9056 0.1259 C 0 0 0 0 0 0 2.3969 1.3807 1.5092 C 0 0 0 0 0 0 5.6340 0.6872 -2.8880 C 0 0 0 0 0 0 5.5377 1.8539 -2.5107 O 0 0 0 0 0 0 6.4704 0.2716 -3.8508 N 0 0 0 0 0 0 7.2693 1.0962 -4.5702 N 0 0 0 0 0 0 8.0517 0.5579 -5.4360 C 0 0 0 0 0 0 8.9612 1.3584 -6.2718 C 0 0 0 0 0 0 9.0246 2.7679 -6.1605 C 0 0 0 0 0 0 9.9047 3.5091 -6.9742 C 0 0 0 0 0 0 10.7283 2.8497 -7.9047 C 0 0 0 0 0 0 10.6724 1.4487 -8.0219 C 0 0 0 0 0 0 9.7928 0.7056 -7.2089 C 0 0 0 0 0 0 11.5729 3.5607 -8.6864 F 0 0 0 0 0 0 3.0747 -3.2600 -2.9077 H 0 0 0 0 0 0 4.4256 -1.5182 -4.0412 H 0 0 0 0 0 0 4.9967 0.4892 -0.2475 H 0 0 0 0 0 0 2.6618 -3.1173 -0.4466 H 0 0 0 0 0 0 0.1010 -0.1494 2.0418 H 0 0 0 0 0 0 0.7386 -1.6141 1.3434 H 0 0 0 0 0 0 -0.6435 -0.3204 -0.3108 H 0 0 0 0 0 0 0.9992 -0.5078 -0.8675 H 0 0 0 0 0 0 0.2632 1.8325 -1.2111 H 0 0 0 0 0 0 -0.1654 1.9802 0.4803 H 0 0 0 0 0 0 2.6396 1.5348 -0.6458 H 0 0 0 0 0 0 2.0577 2.9922 0.1020 H 0 0 0 0 0 0 1.8351 1.8961 2.2889 H 0 0 0 0 0 0 3.4472 1.6098 1.6937 H 0 0 0 0 0 0 6.5348 -0.7127 -4.0544 H 0 0 0 0 0 0 8.0589 -0.5250 -5.5718 H 0 0 0 0 0 0 8.3993 3.2909 -5.4500 H 0 0 0 0 0 0 9.9503 4.5845 -6.8861 H 0 0 0 0 0 0 11.3077 0.9484 -8.7378 H 0 0 0 0 0 0 9.7638 -0.3695 -7.3123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03470489 > 11.191 > 7.13595e-05 > 1 > ZINC03470489-3720 $$$$ ZINC03470579 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.3646 -1.0422 -6.0272 C 0 0 0 0 0 0 8.0691 0.2491 -5.7732 C 0 0 0 0 0 0 8.8669 1.3649 -6.3436 C 0 0 0 0 0 0 9.4764 1.2199 -7.6135 C 0 0 0 0 0 0 10.2526 2.2545 -8.1715 C 0 0 0 0 0 0 10.4358 3.4560 -7.4644 C 0 0 0 0 0 0 9.8387 3.6179 -6.2011 C 0 0 0 0 0 0 9.0619 2.5846 -5.6427 C 0 0 0 0 0 0 8.5033 2.7826 -4.4235 F 0 0 0 0 0 0 6.9794 0.6357 -5.0059 N 0 0 0 0 0 0 6.1351 -0.2692 -4.3697 N 0 0 0 0 0 0 5.2993 0.1346 -3.4067 C 0 0 0 0 0 0 5.2412 1.3004 -3.0176 O 0 0 0 0 0 0 4.4645 -0.9365 -2.7721 C 0 0 0 0 0 0 3.9176 -1.9936 -3.5392 C 0 0 0 0 0 0 3.1040 -2.9712 -2.9297 C 0 0 0 0 0 0 2.8191 -2.8910 -1.5521 C 0 0 0 0 0 0 3.3476 -1.8297 -0.7922 C 0 0 0 0 0 0 4.1730 -0.8616 -1.3928 C 0 0 0 0 0 0 2.9693 -1.7081 0.9548 S 0 0 0 0 0 0 4.1081 -1.0724 1.6333 O 0 0 0 0 0 0 2.4581 -3.0096 1.4104 O 0 0 0 0 0 0 1.6443 -0.5879 1.0011 N 0 0 0 0 0 0 0.2970 -1.0362 0.5995 C 0 0 0 0 0 0 -0.0625 -0.5380 -0.8113 C 0 0 0 0 0 0 0.0919 0.9840 -0.9138 C 0 0 0 0 0 0 1.5208 1.3858 -0.5298 C 0 0 0 0 0 0 1.8980 0.8621 0.8693 C 0 0 0 0 0 0 9.2156 -1.3150 -6.6338 H 0 0 0 0 0 0 7.7797 -1.8598 -5.6365 H 0 0 0 0 0 0 9.3411 0.3123 -8.1822 H 0 0 0 0 0 0 10.7058 2.1254 -9.1442 H 0 0 0 0 0 0 11.0306 4.2520 -7.8887 H 0 0 0 0 0 0 9.9739 4.5375 -5.6514 H 0 0 0 0 0 0 6.9451 1.5872 -4.6402 H 0 0 0 0 0 0 6.2198 -1.2325 -4.6503 H 0 0 0 0 0 0 4.1041 -2.0548 -4.6022 H 0 0 0 0 0 0 2.6904 -3.7777 -3.5185 H 0 0 0 0 0 0 2.1929 -3.6300 -1.0731 H 0 0 0 0 0 0 4.5676 -0.0556 -0.7893 H 0 0 0 0 0 0 -0.4237 -0.6544 1.3235 H 0 0 0 0 0 0 0.2300 -2.1237 0.6502 H 0 0 0 0 0 0 -1.0867 -0.8244 -1.0530 H 0 0 0 0 0 0 0.5730 -1.0236 -1.5522 H 0 0 0 0 0 0 -0.1349 1.3204 -1.9259 H 0 0 0 0 0 0 -0.6217 1.4748 -0.2509 H 0 0 0 0 0 0 2.2186 1.0076 -1.2756 H 0 0 0 0 0 0 1.6202 2.4716 -0.5533 H 0 0 0 0 0 0 1.3112 1.3822 1.6272 H 0 0 0 0 0 0 2.9422 1.0858 1.0914 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03470579 > 7.90501 > 8.76603e-05 > 1 > ZINC03470579-3721 $$$$ ZINC03471593 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -13.8780 8.1024 4.5061 C 0 0 0 0 0 0 -12.3951 7.8846 4.2880 C 0 0 0 0 0 0 -11.9268 6.6557 3.7816 C 0 0 0 0 0 0 -10.5485 6.4527 3.5774 C 0 0 0 0 0 0 -9.6235 7.4752 3.8813 C 0 0 0 0 0 0 -10.0972 8.7070 4.3790 C 0 0 0 0 0 0 -11.4756 8.9110 4.5834 C 0 0 0 0 0 0 -8.3013 7.3171 3.6848 N 0 0 0 0 0 0 -7.4280 6.2386 3.7742 C 0 0 0 0 0 0 -7.7855 4.9789 4.0436 N 0 0 0 0 0 0 -6.6960 4.1202 4.0658 N 0 0 0 0 0 0 -5.5455 4.7559 3.8160 C 0 0 0 0 0 0 -5.7070 6.4830 3.5287 S 0 0 0 0 0 0 -3.9591 3.9904 3.7637 S 0 0 0 0 0 0 -4.4478 2.2667 4.1303 C 0 0 0 0 0 0 -3.2958 1.2608 4.1720 C 0 0 0 0 0 0 -3.5486 0.0840 4.4165 O 0 0 0 0 0 0 -2.0659 1.7446 3.9336 N 0 0 0 0 0 0 -0.7997 1.1036 3.8947 C 0 0 0 0 0 0 -0.5975 -0.2791 4.1228 C 0 0 0 0 0 0 0.6979 -0.8243 4.0628 C 0 0 0 0 0 0 1.7972 0.0038 3.7758 C 0 0 0 0 0 0 1.6029 1.3790 3.5481 C 0 0 0 0 0 0 0.3026 1.9406 3.6057 C 0 0 0 0 0 0 0.0332 3.2791 3.3941 O 0 0 0 0 0 0 1.1193 4.1454 3.1005 C 0 0 0 0 0 0 -14.3748 7.1660 4.7618 H 0 0 0 0 0 0 -14.0537 8.8078 5.3188 H 0 0 0 0 0 0 -14.3373 8.4991 3.6004 H 0 0 0 0 0 0 -12.6199 5.8615 3.5454 H 0 0 0 0 0 0 -10.2141 5.5049 3.1819 H 0 0 0 0 0 0 -9.4111 9.5065 4.6161 H 0 0 0 0 0 0 -11.8224 9.8586 4.9688 H 0 0 0 0 0 0 -7.8101 8.1925 3.6051 H 0 0 0 0 0 0 -5.1630 1.9289 3.3795 H 0 0 0 0 0 0 -4.9578 2.2355 5.0938 H 0 0 0 0 0 0 -2.0293 2.7385 3.7485 H 0 0 0 0 0 0 -1.4168 -0.9446 4.3457 H 0 0 0 0 0 0 0.8446 -1.8803 4.2379 H 0 0 0 0 0 0 2.7914 -0.4167 3.7301 H 0 0 0 0 0 0 2.4708 1.9816 3.3309 H 0 0 0 0 0 0 1.6254 3.8526 2.1795 H 0 0 0 0 0 0 1.8408 4.1718 3.9183 H 0 0 0 0 0 0 0.7431 5.1588 2.9611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03471593 > -17.2988 > 9.50313e-05 > 1 > ZINC03471593-3722 $$$$ ZINC03471596 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3593 -2.5782 -8.4146 C 0 0 0 0 0 0 4.8241 -1.8030 -7.2286 C 0 0 0 0 0 0 3.4401 -1.7789 -6.9645 C 0 0 0 0 0 0 2.9420 -1.0623 -5.8595 C 0 0 0 0 0 0 3.8236 -0.3677 -5.0029 C 0 0 0 0 0 0 5.2077 -0.3901 -5.2736 C 0 0 0 0 0 0 5.7066 -1.1065 -6.3787 C 0 0 0 0 0 0 3.3778 0.3372 -3.9463 N 0 0 0 0 0 0 2.3249 0.1841 -3.0511 C 0 0 0 0 0 0 1.3973 -0.7767 -3.1107 N 0 0 0 0 0 0 0.4713 -0.6736 -2.0827 N 0 0 0 0 0 0 0.7276 0.3597 -1.2728 C 0 0 0 0 0 0 2.1437 1.3049 -1.7120 S 0 0 0 0 0 0 -0.2345 0.7995 0.1375 S 0 0 0 0 0 0 -1.4674 -0.5506 0.0877 C 0 0 0 0 0 0 -2.5097 -0.5131 1.2066 C 0 0 0 0 0 0 -3.2894 -1.4547 1.3209 O 0 0 0 0 0 0 -2.4931 0.5670 2.0076 N 0 0 0 0 0 0 -3.3161 0.8964 3.1186 C 0 0 0 0 0 0 -2.8711 1.9332 3.9649 C 0 0 0 0 0 0 -3.6352 2.3305 5.0799 C 0 0 0 0 0 0 -4.8686 1.6997 5.3667 C 0 0 0 0 0 0 -5.3178 0.6691 4.5115 C 0 0 0 0 0 0 -4.5541 0.2707 3.3971 C 0 0 0 0 0 0 -5.7067 2.0921 6.5368 C 0 0 0 0 0 0 -6.7915 1.5762 6.7996 O 0 0 0 0 0 0 -5.1804 3.1932 7.4510 C 0 0 0 0 0 0 4.6343 -2.5927 -9.2290 H 0 0 0 0 0 0 6.2788 -2.1299 -8.7918 H 0 0 0 0 0 0 5.5717 -3.6077 -8.1255 H 0 0 0 0 0 0 2.7514 -2.3088 -7.6063 H 0 0 0 0 0 0 1.8767 -1.0521 -5.6822 H 0 0 0 0 0 0 5.9033 0.1338 -4.6350 H 0 0 0 0 0 0 6.7699 -1.1197 -6.5689 H 0 0 0 0 0 0 4.0311 1.0408 -3.6425 H 0 0 0 0 0 0 -1.9957 -0.5224 -0.8660 H 0 0 0 0 0 0 -0.9509 -1.5100 0.1380 H 0 0 0 0 0 0 -1.7442 1.2106 1.7972 H 0 0 0 0 0 0 -1.9329 2.4319 3.7694 H 0 0 0 0 0 0 -3.2552 3.1251 5.7044 H 0 0 0 0 0 0 -6.2598 0.1746 4.7061 H 0 0 0 0 0 0 -4.9462 -0.5145 2.7681 H 0 0 0 0 0 0 -5.0626 4.1232 6.8960 H 0 0 0 0 0 0 -5.8808 3.3669 8.2678 H 0 0 0 0 0 0 -4.2201 2.9056 7.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03471596 > -7.61834 > 0.000115736 > 1 > ZINC03471596-3723 $$$$ ZINC03472236 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0136 5.0295 3.4617 C 0 0 0 0 0 0 -2.5206 4.8571 2.0197 C 0 0 1 0 0 0 -3.5189 4.4177 2.0744 H 0 0 0 0 0 0 -2.6242 6.1980 1.2584 C 0 0 0 0 0 0 -2.1807 7.2301 1.7608 O 0 0 0 0 0 0 -3.2204 6.1496 0.0567 N 0 0 0 0 0 0 -3.3943 7.1730 -0.9107 C 0 0 0 0 0 0 -3.4288 8.5525 -0.5959 C 0 0 0 0 0 0 -3.6242 9.5042 -1.6131 C 0 0 0 0 0 0 -3.7921 9.0848 -2.9446 C 0 0 0 0 0 0 -3.7700 7.7134 -3.2621 C 0 0 0 0 0 0 -3.5743 6.7454 -2.2457 C 0 0 0 0 0 0 -3.5412 5.3847 -2.4749 O 0 0 0 0 0 0 -3.7060 4.9193 -3.8061 C 0 0 0 0 0 0 -3.6656 11.1852 -1.2302 Cl 0 0 0 0 0 0 -1.6158 3.9726 1.3531 O 0 0 0 0 0 0 -2.0010 3.2291 0.2949 C 0 0 0 0 0 0 -3.1438 3.2376 -0.1672 O 0 0 0 0 0 0 -0.8936 2.4284 -0.2554 C 0 0 0 0 0 0 -1.1017 1.6507 -1.3382 C 0 0 0 0 0 0 -0.0165 0.8540 -1.9087 C 0 0 0 0 0 0 -0.1933 0.1442 -2.8984 O 0 0 0 0 0 0 1.2902 0.9637 -1.2215 C 0 0 0 0 0 0 2.4168 0.2427 -1.6749 C 0 0 0 0 0 0 3.6496 0.3651 -1.0046 C 0 0 0 0 0 0 3.7583 1.2075 0.1186 C 0 0 0 0 0 0 2.6354 1.9270 0.5718 C 0 0 0 0 0 0 1.3989 1.8093 -0.0934 C 0 0 0 0 0 0 0.3250 2.5277 0.3789 O 0 0 0 0 0 0 -1.0057 5.4461 3.4786 H 0 0 0 0 0 0 -2.6592 5.7021 4.0276 H 0 0 0 0 0 0 -1.9887 4.0741 3.9849 H 0 0 0 0 0 0 -3.4586 5.2187 -0.2704 H 0 0 0 0 0 0 -3.3143 8.9016 0.4191 H 0 0 0 0 0 0 -3.9422 9.8191 -3.7224 H 0 0 0 0 0 0 -3.9066 7.4314 -4.2944 H 0 0 0 0 0 0 -4.6784 5.2031 -4.2106 H 0 0 0 0 0 0 -2.9174 5.2936 -4.4603 H 0 0 0 0 0 0 -3.6511 3.8307 -3.8141 H 0 0 0 0 0 0 -2.0680 1.5941 -1.8177 H 0 0 0 0 0 0 2.3360 -0.4046 -2.5376 H 0 0 0 0 0 0 4.5112 -0.1870 -1.3527 H 0 0 0 0 0 0 4.7036 1.3027 0.6333 H 0 0 0 0 0 0 2.7210 2.5734 1.4333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03472236 > 2_S_16_4_1_3 > -25.6035 > 0.000121476 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03472236-3724 $$$$ ZINC03472240 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0505 2.0242 -3.1663 C 0 0 0 0 0 0 -3.0625 1.5130 -1.7155 C 0 0 2 0 0 0 -3.1748 0.4273 -1.7523 H 0 0 0 0 0 0 -4.2322 2.0917 -0.8877 C 0 0 0 0 0 0 -4.9413 2.9811 -1.3571 O 0 0 0 0 0 0 -4.4103 1.5615 0.3326 N 0 0 0 0 0 0 -5.3262 1.9246 1.3537 C 0 0 0 0 0 0 -6.5607 2.5713 1.1067 C 0 0 0 0 0 0 -7.4218 2.8809 2.1750 C 0 0 0 0 0 0 -7.0593 2.5418 3.4904 C 0 0 0 0 0 0 -5.8378 1.8883 3.7411 C 0 0 0 0 0 0 -4.9623 1.5709 2.6728 C 0 0 0 0 0 0 -3.7500 0.9313 2.8354 O 0 0 0 0 0 0 -3.3459 0.5722 4.1482 C 0 0 0 0 0 0 -8.9258 3.6697 1.8746 Cl 0 0 0 0 0 0 -1.8089 1.8710 -1.1275 O 0 0 0 0 0 0 -1.2882 1.1803 -0.0918 C 0 0 0 0 0 0 -1.8292 0.1949 0.4141 O 0 0 0 0 0 0 -0.0149 1.7546 0.3763 C 0 0 0 0 0 0 0.6241 1.2013 1.4281 C 0 0 0 0 0 0 1.8842 1.7586 1.9173 C 0 0 0 0 0 0 2.4740 1.2651 2.8782 O 0 0 0 0 0 0 2.3895 2.9424 1.1859 C 0 0 0 0 0 0 3.5972 3.5718 1.5604 C 0 0 0 0 0 0 4.0561 4.6978 0.8493 C 0 0 0 0 0 0 3.3096 5.1961 -0.2358 C 0 0 0 0 0 0 2.1051 4.5692 -0.6102 C 0 0 0 0 0 0 1.6400 3.4422 0.0961 C 0 0 0 0 0 0 0.4593 2.8572 -0.2994 O 0 0 0 0 0 0 -2.9181 3.1063 -3.2023 H 0 0 0 0 0 0 -2.2399 1.5696 -3.7350 H 0 0 0 0 0 0 -3.9865 1.7884 -3.6739 H 0 0 0 0 0 0 -3.6988 0.8987 0.6239 H 0 0 0 0 0 0 -6.8693 2.8326 0.1058 H 0 0 0 0 0 0 -7.7238 2.7812 4.3076 H 0 0 0 0 0 0 -5.5973 1.6410 4.7633 H 0 0 0 0 0 0 -2.3727 0.0834 4.1022 H 0 0 0 0 0 0 -3.2438 1.4495 4.7884 H 0 0 0 0 0 0 -4.0459 -0.1298 4.6033 H 0 0 0 0 0 0 0.2274 0.3377 1.9414 H 0 0 0 0 0 0 4.1721 3.1913 2.3936 H 0 0 0 0 0 0 4.9804 5.1788 1.1370 H 0 0 0 0 0 0 3.6603 6.0602 -0.7816 H 0 0 0 0 0 0 1.5335 4.9535 -1.4426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03472240 > 2_R_16_4_1_3 > -25.6035 > 8.16269e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03472240-3725 $$$$ ZINC03474125 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3605 3.4129 -4.4979 C 0 0 0 0 0 0 -3.0612 3.2133 -4.7891 C 0 0 0 0 0 0 -2.1018 2.7379 -3.7762 C 0 0 0 0 0 0 -2.1588 3.2115 -2.4483 C 0 0 0 0 0 0 -1.2502 2.7455 -1.4785 C 0 0 0 0 0 0 -0.2682 1.7861 -1.8122 C 0 0 0 0 0 0 -0.2188 1.3048 -3.1389 C 0 0 0 0 0 0 -1.1247 1.7740 -4.1093 C 0 0 0 0 0 0 0.6058 1.3292 -0.8853 N 0 0 0 0 0 0 1.0800 2.1054 0.2617 C 0 0 0 0 0 0 0.6436 1.4505 1.5857 C 0 0 0 0 0 0 1.1261 0.1107 1.6356 O 0 0 0 0 0 0 0.6107 -0.6757 0.5646 C 0 0 0 0 0 0 1.0272 -0.0698 -0.7913 C 0 0 0 0 0 0 -2.5036 3.4623 -6.0339 N 0 0 0 0 0 0 -3.3151 3.6391 -7.1441 N 0 0 2 0 0 0 -3.1820 2.3788 -8.2963 S 0 0 0 0 0 0 -4.0020 2.7670 -9.4511 O 0 0 0 0 0 0 -1.7440 2.1026 -8.4382 O 0 0 0 0 0 0 -3.9606 1.0001 -7.4554 C 0 0 0 0 0 0 -3.1835 -0.0903 -7.0147 C 0 0 0 0 0 0 -3.8030 -1.1531 -6.3257 C 0 0 0 0 0 0 -5.1911 -1.1215 -6.0822 C 0 0 0 0 0 0 -5.9643 -0.0308 -6.5284 C 0 0 0 0 0 0 -5.3485 1.0342 -7.2172 C 0 0 0 0 0 0 -6.0221 -2.5541 -5.1485 Br 0 0 0 0 0 0 -5.0609 3.7798 -5.2333 H 0 0 0 0 0 0 -4.7513 3.2097 -3.5117 H 0 0 0 0 0 0 -2.8992 3.9452 -2.1662 H 0 0 0 0 0 0 -1.3347 3.1225 -0.4711 H 0 0 0 0 0 0 0.5263 0.5803 -3.4307 H 0 0 0 0 0 0 -1.0681 1.3764 -5.1115 H 0 0 0 0 0 0 2.1694 2.1471 0.2228 H 0 0 0 0 0 0 0.7432 3.1409 0.2181 H 0 0 0 0 0 0 -0.4428 1.4652 1.6877 H 0 0 0 0 0 0 1.0509 2.0049 2.4314 H 0 0 0 0 0 0 -0.4761 -0.7400 0.6395 H 0 0 0 0 0 0 0.9947 -1.6919 0.6550 H 0 0 0 0 0 0 0.5970 -0.6721 -1.5913 H 0 0 0 0 0 0 2.1108 -0.1232 -0.9053 H 0 0 0 0 0 0 -1.5261 3.2206 -6.1645 H 0 0 0 0 0 0 -3.1466 4.5316 -7.6073 H 0 0 0 0 0 0 -2.1198 -0.1037 -7.2016 H 0 0 0 0 0 0 -3.2167 -1.9921 -5.9804 H 0 0 0 0 0 0 -7.0275 -0.0124 -6.3381 H 0 0 0 0 0 0 -5.9261 1.8807 -7.5593 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03474125 > 20.1237 > 8.12999e-05 > 1 > 16_R_17_15_42 > 16_R_17_15_42 > ZINC03474125-3726 $$$$ ZINC03474942 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.8308 12.1338 -4.2038 C 0 0 0 0 0 0 7.1844 13.3422 -3.3526 C 0 0 0 0 0 0 8.2418 14.1839 -3.7592 C 0 0 0 0 0 0 8.5945 15.3080 -2.9896 C 0 0 0 0 0 0 7.8876 15.5977 -1.8088 C 0 0 0 0 0 0 6.8312 14.7633 -1.3985 C 0 0 0 0 0 0 6.4751 13.6269 -2.1591 C 0 0 0 0 0 0 5.4489 12.8318 -1.7937 N 0 0 0 0 0 0 5.0058 12.2947 -0.6092 C 0 0 0 0 0 0 4.0477 11.4027 -0.7700 N 0 0 0 0 0 0 3.6388 10.8944 0.3886 C 0 0 0 0 0 0 4.0802 11.1922 1.6062 N 0 0 0 0 0 0 5.0384 12.0912 1.5675 C 0 0 0 0 0 0 5.5554 12.7037 0.5253 N 0 0 0 0 0 0 5.5493 12.4453 2.7749 N 0 0 0 0 0 0 2.5799 9.8219 0.3074 C 0 0 0 0 0 0 3.3764 8.2133 0.0379 S 0 0 0 0 0 0 1.9190 7.2466 -0.0030 C 0 0 0 0 0 0 0.6475 7.6385 0.1123 N 0 0 0 0 0 0 -0.1050 6.4907 0.0103 N 0 0 0 0 0 0 0.7702 5.4940 -0.1591 C 0 0 0 0 0 0 2.0635 5.9103 -0.1766 O 0 0 0 0 0 0 0.4964 4.0707 -0.3203 C 0 0 0 0 0 0 -0.7199 3.4374 -0.3335 C 0 0 0 0 0 0 -0.6131 2.0257 -0.5136 C 0 0 0 0 0 0 0.6855 1.6024 -0.6353 C 0 0 0 0 0 0 1.8071 2.9345 -0.5308 S 0 0 0 0 0 0 5.8300 12.2433 -4.6215 H 0 0 0 0 0 0 7.5299 12.0101 -5.0310 H 0 0 0 0 0 0 6.8609 11.2241 -3.6031 H 0 0 0 0 0 0 8.7904 13.9712 -4.6649 H 0 0 0 0 0 0 9.4059 15.9479 -3.3054 H 0 0 0 0 0 0 8.1523 16.4603 -1.2155 H 0 0 0 0 0 0 6.2950 15.0046 -0.4924 H 0 0 0 0 0 0 5.0235 12.3504 -2.5656 H 0 0 0 0 0 0 6.1287 13.2670 2.8057 H 0 0 0 0 0 0 5.0382 12.1656 3.5943 H 0 0 0 0 0 0 1.8925 10.0408 -0.5107 H 0 0 0 0 0 0 1.9968 9.7999 1.2291 H 0 0 0 0 0 0 -1.6696 3.9409 -0.2204 H 0 0 0 0 0 0 -1.4807 1.3816 -0.5466 H 0 0 0 0 0 0 1.0543 0.5962 -0.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03474942 > -227.985 > 7.80299e-05 > 1 > ZINC03474942-3727 $$$$ ZINC03476046 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.8620 -1.7410 -0.5343 C 0 0 0 0 0 0 6.6198 -0.3780 0.1378 C 0 0 1 0 0 0 6.8862 -0.4723 1.1921 H 0 0 0 0 0 0 7.4732 0.7481 -0.4496 C 0 0 0 0 0 0 7.0174 1.6836 -1.1080 O 0 0 0 0 0 0 8.7673 0.5625 -0.1639 O 0 0 0 0 0 0 9.7282 1.4974 -0.6508 C 0 0 0 0 0 0 11.1376 1.0869 -0.2130 C 0 0 0 0 0 0 12.1063 1.6266 -0.7411 O 0 0 0 0 0 0 11.2174 0.1383 0.7384 N 0 0 0 0 0 0 12.3560 -0.4538 1.3491 C 0 0 0 0 0 0 12.1453 -1.6360 2.0920 C 0 0 0 0 0 0 13.2208 -2.2765 2.7376 C 0 0 0 0 0 0 14.5169 -1.7369 2.6519 C 0 0 0 0 0 0 14.7364 -0.5544 1.9229 C 0 0 0 0 0 0 13.6630 0.0886 1.2761 C 0 0 0 0 0 0 15.9678 -2.6027 3.5249 Br 0 0 0 0 0 0 5.2133 -0.0112 0.0700 N 0 0 0 0 0 0 4.2901 -0.3422 0.9754 C 0 0 0 0 0 0 4.5239 -1.0900 1.9226 O 0 0 0 0 0 0 2.9146 0.2062 0.7279 C 0 0 0 0 0 0 1.7826 -0.5372 1.1283 C 0 0 0 0 0 0 0.4843 -0.0330 0.9163 C 0 0 0 0 0 0 0.3082 1.2253 0.3100 C 0 0 0 0 0 0 1.4305 1.9819 -0.0775 C 0 0 0 0 0 0 2.7292 1.4778 0.1341 C 0 0 0 0 0 0 6.2726 -2.5234 -0.0546 H 0 0 0 0 0 0 6.5906 -1.7185 -1.5903 H 0 0 0 0 0 0 7.9093 -2.0366 -0.4665 H 0 0 0 0 0 0 9.6969 1.5448 -1.7411 H 0 0 0 0 0 0 9.5200 2.4982 -0.2678 H 0 0 0 0 0 0 10.3186 -0.2288 1.0125 H 0 0 0 0 0 0 11.1585 -2.0682 2.1715 H 0 0 0 0 0 0 13.0551 -3.1830 3.3009 H 0 0 0 0 0 0 15.7311 -0.1381 1.8618 H 0 0 0 0 0 0 13.8713 1.0001 0.7365 H 0 0 0 0 0 0 4.9497 0.6190 -0.6733 H 0 0 0 0 0 0 1.9128 -1.5011 1.6010 H 0 0 0 0 0 0 -0.3756 -0.6111 1.2229 H 0 0 0 0 0 0 -0.6875 1.6131 0.1499 H 0 0 0 0 0 0 1.2945 2.9528 -0.5320 H 0 0 0 0 0 0 3.5772 2.0826 -0.1536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03476046 > 2_S_18_4_1_3 > -25.4281 > 8.05357e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03476046-3728 $$$$ ZINC03476209 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.7476 1.7227 -2.2811 C 0 0 0 0 0 0 -0.6516 2.6411 -1.0705 C 0 0 0 0 0 0 -0.8710 2.1827 0.0467 O 0 0 0 0 0 0 -0.3091 3.9148 -1.3298 N 0 0 0 0 0 0 -0.1436 5.0064 -0.4332 C 0 0 0 0 0 0 -0.6652 5.0340 0.8819 C 0 0 0 0 0 0 -0.4775 6.1630 1.7024 C 0 0 0 0 0 0 0.2359 7.2872 1.2239 C 0 0 0 0 0 0 0.7409 7.2629 -0.0920 C 0 0 0 0 0 0 0.5518 6.1355 -0.9129 C 0 0 0 0 0 0 0.4544 8.4711 1.9789 N 0 0 0 0 0 0 0.3165 8.6980 3.2985 C 0 0 0 0 0 0 -0.0456 7.8585 4.1193 O 0 0 0 0 0 0 0.6431 10.1147 3.7790 C 0 0 0 0 0 0 1.4445 10.7783 2.8076 O 0 0 0 0 0 0 1.7216 12.0807 2.9517 C 0 0 0 0 0 0 1.3672 12.7866 3.8943 O 0 0 0 0 0 0 2.5670 12.6345 1.8068 C 0 0 0 0 0 0 2.0973 12.0954 0.5771 O 0 0 0 0 0 0 2.7628 12.4392 -0.5791 C 0 0 0 0 0 0 3.8274 13.3749 -0.6268 C 0 0 0 0 0 0 4.4580 13.6770 -1.8499 C 0 0 0 0 0 0 4.0350 13.0514 -3.0372 C 0 0 0 0 0 0 2.9790 12.1220 -2.9994 C 0 0 0 0 0 0 2.3468 11.8178 -1.7784 C 0 0 0 0 0 0 1.0573 10.6684 -1.7591 Cl 0 0 0 0 0 0 -1.0568 0.7230 -1.9739 H 0 0 0 0 0 0 -1.4819 2.1002 -2.9926 H 0 0 0 0 0 0 0.2190 1.6405 -2.7776 H 0 0 0 0 0 0 -0.1030 4.1133 -2.2948 H 0 0 0 0 0 0 -1.2248 4.2039 1.2858 H 0 0 0 0 0 0 -0.9021 6.1404 2.6944 H 0 0 0 0 0 0 1.2823 8.1105 -0.4854 H 0 0 0 0 0 0 0.9529 6.1488 -1.9155 H 0 0 0 0 0 0 0.8166 9.2657 1.4708 H 0 0 0 0 0 0 -0.2948 10.6484 3.9440 H 0 0 0 0 0 0 1.1709 10.0625 4.7329 H 0 0 0 0 0 0 2.4892 13.7222 1.7995 H 0 0 0 0 0 0 3.6099 12.3622 1.9716 H 0 0 0 0 0 0 4.1784 13.8790 0.2605 H 0 0 0 0 0 0 5.2678 14.3925 -1.8768 H 0 0 0 0 0 0 4.5182 13.2840 -3.9755 H 0 0 0 0 0 0 2.6500 11.6394 -3.9079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03476209 > -3.86753 > 0.000110327 > 1 > ZINC03476209-3729 $$$$ ZINC03476257 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.3053 -1.2617 0.8223 C 0 0 0 0 0 0 7.0632 0.2185 0.4743 C 0 0 1 0 0 0 7.4178 0.8214 1.3123 H 0 0 0 0 0 0 7.8198 0.6823 -0.7731 C 0 0 0 0 0 0 7.2737 1.0390 -1.8177 O 0 0 0 0 0 0 9.1387 0.6237 -0.5724 O 0 0 0 0 0 0 10.0312 1.0008 -1.6192 C 0 0 0 0 0 0 11.4806 0.7446 -1.1914 C 0 0 0 0 0 0 12.3945 1.0460 -1.9545 O 0 0 0 0 0 0 11.6513 0.1891 0.0195 N 0 0 0 0 0 0 12.8237 -0.1939 0.7207 C 0 0 0 0 0 0 14.1424 0.0016 0.2435 C 0 0 0 0 0 0 15.2411 -0.4124 1.0184 C 0 0 0 0 0 0 15.0310 -1.0204 2.2686 C 0 0 0 0 0 0 13.7223 -1.2162 2.7487 C 0 0 0 0 0 0 12.6073 -0.8035 1.9775 C 0 0 0 0 0 0 11.2938 -0.9602 2.3761 O 0 0 0 0 0 0 11.0404 -1.5468 3.6448 C 0 0 0 0 0 0 16.8478 -0.1753 0.4386 Cl 0 0 0 0 0 0 5.6424 0.4873 0.3105 N 0 0 0 0 0 0 4.8021 0.8063 1.2972 C 0 0 0 0 0 0 5.1295 0.7963 2.4820 O 0 0 0 0 0 0 3.3952 1.1156 0.8737 C 0 0 0 0 0 0 2.3204 0.8020 1.7345 C 0 0 0 0 0 0 0.9946 1.0965 1.3598 C 0 0 0 0 0 0 0.7340 1.7171 0.1234 C 0 0 0 0 0 0 1.7996 2.0493 -0.7346 C 0 0 0 0 0 0 3.1258 1.7546 -0.3604 C 0 0 0 0 0 0 6.7803 -1.5391 1.7371 H 0 0 0 0 0 0 6.9594 -1.9207 0.0252 H 0 0 0 0 0 0 8.3647 -1.4630 0.9853 H 0 0 0 0 0 0 9.8295 0.4275 -2.5260 H 0 0 0 0 0 0 9.9114 2.0588 -1.8590 H 0 0 0 0 0 0 10.7924 0.0017 0.5185 H 0 0 0 0 0 0 14.3410 0.4662 -0.7097 H 0 0 0 0 0 0 15.8783 -1.3363 2.8595 H 0 0 0 0 0 0 13.6028 -1.6861 3.7124 H 0 0 0 0 0 0 11.4206 -2.5680 3.6954 H 0 0 0 0 0 0 11.4772 -0.9571 4.4519 H 0 0 0 0 0 0 9.9642 -1.5881 3.8132 H 0 0 0 0 0 0 5.3033 0.5319 -0.6392 H 0 0 0 0 0 0 2.5163 0.3318 2.6885 H 0 0 0 0 0 0 0.1789 0.8493 2.0238 H 0 0 0 0 0 0 -0.2826 1.9456 -0.1627 H 0 0 0 0 0 0 1.5997 2.5366 -1.6782 H 0 0 0 0 0 0 3.9305 2.0350 -1.0249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03476257 > 2_S_20_4_1_3 > -29.55 > 9.93342e-05 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC03476257-3730 $$$$ ZINC03476260 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.3903 -1.3428 -0.7063 C 0 0 0 0 0 0 7.0362 0.1552 -0.6711 C 0 0 2 0 0 0 7.3072 0.5858 -1.6368 H 0 0 0 0 0 0 7.7958 0.9354 0.4050 C 0 0 0 0 0 0 7.2599 1.4692 1.3769 O 0 0 0 0 0 0 9.1066 0.9335 0.1504 O 0 0 0 0 0 0 10.0016 1.5958 1.0421 C 0 0 0 0 0 0 11.4509 1.3619 0.6013 C 0 0 0 0 0 0 12.3632 1.8904 1.2311 O 0 0 0 0 0 0 11.6237 0.5696 -0.4694 N 0 0 0 0 0 0 12.7980 0.1318 -1.1346 C 0 0 0 0 0 0 14.1118 0.5253 -0.7828 C 0 0 0 0 0 0 15.2126 0.0356 -1.5091 C 0 0 0 0 0 0 15.0093 -0.8448 -2.5862 C 0 0 0 0 0 0 13.7053 -1.2385 -2.9412 C 0 0 0 0 0 0 12.5883 -0.7522 -2.2174 C 0 0 0 0 0 0 11.2791 -1.0904 -2.5011 O 0 0 0 0 0 0 11.0302 -1.9575 -3.5985 C 0 0 0 0 0 0 16.8135 0.5137 -1.0817 Cl 0 0 0 0 0 0 5.6046 0.3458 -0.4919 N 0 0 0 0 0 0 4.7046 0.3780 -1.4770 C 0 0 0 0 0 0 4.9880 0.1345 -2.6481 O 0 0 0 0 0 0 3.2929 0.6656 -1.0541 C 0 0 0 0 0 0 2.2179 0.0921 -1.7681 C 0 0 0 0 0 0 0.8865 0.3608 -1.3940 C 0 0 0 0 0 0 0.6196 1.2147 -0.3071 C 0 0 0 0 0 0 1.6838 1.8050 0.4008 C 0 0 0 0 0 0 3.0156 1.5363 0.0271 C 0 0 0 0 0 0 6.8577 -1.8516 -1.5105 H 0 0 0 0 0 0 8.4563 -1.4946 -0.8796 H 0 0 0 0 0 0 7.1312 -1.8362 0.2310 H 0 0 0 0 0 0 9.8012 2.6685 1.0555 H 0 0 0 0 0 0 9.8826 1.2206 2.0603 H 0 0 0 0 0 0 10.7661 0.2138 -0.8693 H 0 0 0 0 0 0 14.3050 1.2006 0.0361 H 0 0 0 0 0 0 15.8582 -1.2177 -3.1405 H 0 0 0 0 0 0 13.5910 -1.9154 -3.7736 H 0 0 0 0 0 0 11.4938 -2.9335 -3.4490 H 0 0 0 0 0 0 9.9560 -2.1152 -3.6955 H 0 0 0 0 0 0 11.3855 -1.5273 -4.5360 H 0 0 0 0 0 0 5.2980 0.5708 0.4431 H 0 0 0 0 0 0 2.4180 -0.5586 -2.6084 H 0 0 0 0 0 0 0.0710 -0.0857 -1.9444 H 0 0 0 0 0 0 -0.4016 1.4231 -0.0219 H 0 0 0 0 0 0 1.4778 2.4699 1.2274 H 0 0 0 0 0 0 3.8174 2.0143 0.5715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03476260 > 2_R_20_4_1_3 > -29.55 > 0.000184504 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC03476260-3731 $$$$ ZINC03476916 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.7696 0.1339 -1.5849 C 0 0 0 0 0 0 -5.8525 0.2875 -0.3756 C 0 0 0 0 0 0 -4.6928 0.6573 -0.5668 O 0 0 0 0 0 0 -6.4239 -0.0282 0.9706 C 0 0 0 0 0 0 -7.8273 -0.0073 1.1598 C 0 0 0 0 0 0 -8.3884 -0.2638 2.4232 C 0 0 0 0 0 0 -7.5556 -0.5431 3.5190 C 0 0 0 0 0 0 -6.1597 -0.5625 3.3507 C 0 0 0 0 0 0 -5.5838 -0.2989 2.0851 C 0 0 0 0 0 0 -4.2218 -0.3489 1.9098 O 0 0 0 0 0 0 -3.4127 0.2207 2.9349 C 0 0 0 0 0 0 -2.1179 0.7531 2.3161 C 0 0 0 0 0 0 -1.1348 0.9162 3.0372 O 0 0 0 0 0 0 -2.1570 1.0166 0.9968 N 0 0 0 0 0 0 -1.1417 1.5111 0.1317 C 0 0 0 0 0 0 -1.3782 1.4153 -1.2549 C 0 0 0 0 0 0 -0.4246 1.8870 -2.1753 C 0 0 0 0 0 0 0.7732 2.4682 -1.7207 C 0 0 0 0 0 0 1.0212 2.5925 -0.3330 C 0 0 0 0 0 0 0.0614 2.1083 0.5823 C 0 0 0 0 0 0 2.2087 3.1544 0.2137 N 0 0 0 0 0 0 3.1425 3.9222 -0.3734 C 0 0 0 0 0 0 3.1139 4.3004 -1.5412 O 0 0 0 0 0 0 4.3011 4.3502 0.5169 C 0 0 0 0 0 0 -10.1000 -0.2335 2.6257 Cl 0 0 0 0 0 0 -7.4721 0.9650 -1.6366 H 0 0 0 0 0 0 -6.1804 0.1261 -2.5018 H 0 0 0 0 0 0 -7.3256 -0.8016 -1.5286 H 0 0 0 0 0 0 -8.4995 0.2158 0.3449 H 0 0 0 0 0 0 -7.9889 -0.7461 4.4875 H 0 0 0 0 0 0 -5.5377 -0.7970 4.2019 H 0 0 0 0 0 0 -3.1765 -0.5335 3.6864 H 0 0 0 0 0 0 -3.9145 1.0525 3.4326 H 0 0 0 0 0 0 -3.0394 0.7760 0.5529 H 0 0 0 0 0 0 -2.2918 0.9726 -1.6254 H 0 0 0 0 0 0 -0.6099 1.8014 -3.2359 H 0 0 0 0 0 0 1.4871 2.8069 -2.4564 H 0 0 0 0 0 0 0.2602 2.2144 1.6368 H 0 0 0 0 0 0 2.3498 2.9818 1.1961 H 0 0 0 0 0 0 3.9414 4.9549 1.3492 H 0 0 0 0 0 0 4.8241 3.4791 0.9113 H 0 0 0 0 0 0 5.0158 4.9462 -0.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03476916 > 4.3551 > 0.000123558 > 1 > ZINC03476916-3732 $$$$ ZINC03477808 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.4479 2.0527 5.9117 C 0 0 0 0 0 0 -4.2187 1.1456 5.9729 C 0 0 0 0 0 0 -3.1269 1.8441 5.3923 O 0 0 0 0 0 0 -1.9638 1.1465 5.1528 C 0 0 0 0 0 0 -1.6100 -0.0403 5.8405 C 0 0 0 0 0 0 -0.3974 -0.6969 5.5522 C 0 0 0 0 0 0 0.4732 -0.1801 4.5743 C 0 0 0 0 0 0 0.1322 0.9992 3.8859 C 0 0 0 0 0 0 -1.0772 1.6621 4.1805 C 0 0 0 0 0 0 -1.4145 2.8392 3.4850 N 0 0 0 0 0 0 -1.1200 4.0743 3.9052 C 0 0 0 0 0 0 -1.6005 4.9577 3.0387 N 0 0 0 0 0 0 -2.2107 4.1816 2.0614 N 0 0 0 0 0 0 -2.0979 2.9100 2.3219 N 0 0 0 0 0 0 -0.1704 4.4714 5.3403 S 0 0 0 0 0 0 -1.3838 5.5635 6.1472 C 0 0 0 0 0 0 -2.3998 4.7949 6.9885 C 0 0 0 0 0 0 -3.5829 5.1192 6.9574 O 0 0 0 0 0 0 -1.8936 3.7967 7.7339 N 0 0 0 0 0 0 -2.5539 2.8728 8.5879 C 0 0 0 0 0 0 -1.8398 1.7113 8.9493 C 0 0 0 0 0 0 -2.4277 0.7392 9.7802 C 0 0 0 0 0 0 -3.7380 0.9196 10.2680 C 0 0 0 0 0 0 -4.4543 2.0879 9.9239 C 0 0 0 0 0 0 -3.8621 3.0605 9.0955 C 0 0 0 0 0 0 -6.0613 2.3422 10.5046 Cl 0 0 0 0 0 0 -4.3648 -0.1368 11.1589 C 0 0 0 0 0 0 -6.3170 1.5667 6.3548 H 0 0 0 0 0 0 -5.2744 2.9835 6.4521 H 0 0 0 0 0 0 -5.6929 2.3094 4.8810 H 0 0 0 0 0 0 -4.0071 0.8886 7.0106 H 0 0 0 0 0 0 -4.4146 0.2205 5.4284 H 0 0 0 0 0 0 -2.2530 -0.4601 6.5992 H 0 0 0 0 0 0 -0.1370 -1.6031 6.0807 H 0 0 0 0 0 0 1.3997 -0.6895 4.3493 H 0 0 0 0 0 0 0.7952 1.3951 3.1298 H 0 0 0 0 0 0 -0.8520 6.2511 6.8042 H 0 0 0 0 0 0 -1.9005 6.1789 5.4096 H 0 0 0 0 0 0 -0.9085 3.6376 7.5865 H 0 0 0 0 0 0 -0.8375 1.5473 8.5799 H 0 0 0 0 0 0 -1.8665 -0.1467 10.0396 H 0 0 0 0 0 0 -4.4384 3.9421 8.8597 H 0 0 0 0 0 0 -5.2746 -0.5267 10.7014 H 0 0 0 0 0 0 -3.6869 -0.9729 11.3304 H 0 0 0 0 0 0 -4.6253 0.2915 12.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03477808 > 9.95192 > 0.000140401 > 1 > ZINC03477808-3733 $$$$ ZINC03477835 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2748 1.7417 5.7885 C 0 0 0 0 0 0 -3.9654 0.9653 5.9309 C 0 0 0 0 0 0 -2.9209 1.7657 5.3973 O 0 0 0 0 0 0 -1.7155 1.1545 5.1336 C 0 0 0 0 0 0 -1.2679 -0.0052 5.8117 C 0 0 0 0 0 0 -0.0201 -0.5780 5.4964 C 0 0 0 0 0 0 0.7911 -0.0047 4.4989 C 0 0 0 0 0 0 0.3559 1.1486 3.8194 C 0 0 0 0 0 0 -0.8873 1.7298 4.1437 C 0 0 0 0 0 0 -1.3211 2.8784 3.4546 N 0 0 0 0 0 0 -1.2033 4.1277 3.9186 C 0 0 0 0 0 0 -1.7297 4.9713 3.0383 N 0 0 0 0 0 0 -2.1763 4.1563 2.0060 N 0 0 0 0 0 0 -1.9265 2.9007 2.2470 N 0 0 0 0 0 0 -0.3910 4.5938 5.4160 S 0 0 0 0 0 0 -1.7082 5.6412 6.1126 C 0 0 0 0 0 0 -2.7231 4.8486 6.9325 C 0 0 0 0 0 0 -3.9199 5.1003 6.8264 O 0 0 0 0 0 0 -2.2024 3.9187 7.7492 N 0 0 0 0 0 0 -2.8406 2.9967 8.6213 C 0 0 0 0 0 0 -4.1969 3.0917 9.0167 C 0 0 0 0 0 0 -4.7570 2.1262 9.8749 C 0 0 0 0 0 0 -3.9701 1.0615 10.3566 C 0 0 0 0 0 0 -2.6144 0.9745 9.9824 C 0 0 0 0 0 0 -2.0511 1.9374 9.1234 C 0 0 0 0 0 0 -0.3829 1.8024 8.6873 Cl 0 0 0 0 0 0 -4.5760 0.0264 11.2822 C 0 0 0 0 0 0 -5.2239 2.6962 6.3122 H 0 0 0 0 0 0 -5.4909 1.9520 4.7408 H 0 0 0 0 0 0 -6.1121 1.1781 6.1994 H 0 0 0 0 0 0 -3.7784 0.7427 6.9815 H 0 0 0 0 0 0 -4.0418 0.0187 5.3931 H 0 0 0 0 0 0 -1.8626 -0.4622 6.5879 H 0 0 0 0 0 0 0.3153 -1.4603 6.0227 H 0 0 0 0 0 0 1.7458 -0.4489 4.2552 H 0 0 0 0 0 0 0.9735 1.5884 3.0494 H 0 0 0 0 0 0 -1.2506 6.3805 6.7694 H 0 0 0 0 0 0 -2.2182 6.2019 5.3286 H 0 0 0 0 0 0 -1.2034 3.7933 7.6609 H 0 0 0 0 0 0 -4.8307 3.8952 8.6737 H 0 0 0 0 0 0 -5.7956 2.2119 10.1621 H 0 0 0 0 0 0 -1.9965 0.1702 10.3539 H 0 0 0 0 0 0 -4.5063 0.3604 12.3178 H 0 0 0 0 0 0 -5.6277 -0.1385 11.0454 H 0 0 0 0 0 0 -4.0589 -0.9296 11.1943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03477835 > 3.86416 > 9.02661e-05 > 1 > ZINC03477835-3734 $$$$ ZINC03478342 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1665 -16.2598 -1.5345 C 0 0 0 0 0 0 2.5197 -15.0845 -2.2487 O 0 0 0 0 0 0 2.5863 -13.8967 -1.5546 C 0 0 0 0 0 0 2.9202 -12.7447 -2.2923 C 0 0 0 0 0 0 3.0116 -11.4872 -1.6668 C 0 0 0 0 0 0 2.7641 -11.3615 -0.2839 C 0 0 0 0 0 0 2.4368 -12.5112 0.4626 C 0 0 0 0 0 0 2.3452 -13.7689 -0.1646 C 0 0 0 0 0 0 2.8563 -10.1772 0.3483 N 0 0 0 0 0 0 2.5848 -8.8618 -0.0125 C 0 0 0 0 0 0 2.1839 -8.4640 -1.2240 N 0 0 0 0 0 0 1.9932 -7.0913 -1.2866 N 0 0 0 0 0 0 2.2515 -6.4908 -0.1195 C 0 0 0 0 0 0 2.7585 -7.5748 1.1689 S 0 0 0 0 0 0 2.1184 -4.7578 0.1755 S 0 0 0 0 0 0 1.5024 -4.2250 -1.4621 C 0 0 0 0 0 0 1.2438 -2.7233 -1.5961 C 0 0 0 0 0 0 0.7046 -2.3047 -2.6167 O 0 0 0 0 0 0 1.6269 -1.9530 -0.5624 N 0 0 0 0 0 0 1.5288 -0.5467 -0.3795 C 0 0 0 0 0 0 1.2569 0.3696 -1.4225 C 0 0 0 0 0 0 1.1921 1.7502 -1.1549 C 0 0 0 0 0 0 1.3999 2.2480 0.1454 C 0 0 0 0 0 0 1.6807 1.3310 1.1873 C 0 0 0 0 0 0 1.7466 -0.0507 0.9226 C 0 0 0 0 0 0 1.3170 3.6127 0.3125 O 0 0 0 0 0 0 1.5112 4.1418 1.6157 C 0 0 0 0 0 0 2.1482 -17.1059 -2.2214 H 0 0 0 0 0 0 2.8939 -16.4853 -0.7536 H 0 0 0 0 0 0 1.1735 -16.1738 -1.0913 H 0 0 0 0 0 0 3.1091 -12.8271 -3.3523 H 0 0 0 0 0 0 3.2768 -10.6266 -2.2630 H 0 0 0 0 0 0 2.2449 -12.4430 1.5231 H 0 0 0 0 0 0 2.0874 -14.6212 0.4442 H 0 0 0 0 0 0 3.0111 -10.2700 1.3393 H 0 0 0 0 0 0 0.5722 -4.7499 -1.6835 H 0 0 0 0 0 0 2.2215 -4.5129 -2.2298 H 0 0 0 0 0 0 2.0036 -2.4802 0.2119 H 0 0 0 0 0 0 1.0999 0.0431 -2.4392 H 0 0 0 0 0 0 0.9813 2.4383 -1.9603 H 0 0 0 0 0 0 1.8502 1.6623 2.1999 H 0 0 0 0 0 0 1.9625 -0.7273 1.7362 H 0 0 0 0 0 0 1.4079 5.2264 1.5822 H 0 0 0 0 0 0 0.7660 3.7614 2.3155 H 0 0 0 0 0 0 2.5101 3.9175 1.9921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03478342 > -14.1 > 0.000107304 > 1 > ZINC03478342-3735 $$$$ ZINC03478345 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 17.3532 -2.0179 9.2670 C 0 0 0 0 0 0 15.9653 -2.1882 9.5135 O 0 0 0 0 0 0 15.1215 -2.3026 8.4309 C 0 0 0 0 0 0 13.7485 -2.4517 8.7054 C 0 0 0 0 0 0 12.8121 -2.5757 7.6619 C 0 0 0 0 0 0 13.2381 -2.5478 6.3175 C 0 0 0 0 0 0 14.6116 -2.4065 6.0350 C 0 0 0 0 0 0 15.5475 -2.2820 7.0801 C 0 0 0 0 0 0 12.3717 -2.6776 5.2961 N 0 0 0 0 0 0 11.0552 -2.2821 5.0852 C 0 0 0 0 0 0 10.2819 -1.6713 5.9883 N 0 0 0 0 0 0 9.0147 -1.4001 5.4930 N 0 0 0 0 0 0 8.8674 -1.8100 4.2281 C 0 0 0 0 0 0 10.2900 -2.5743 3.5324 S 0 0 0 0 0 0 7.3950 -1.6337 3.2749 S 0 0 0 0 0 0 6.3633 -0.7325 4.4866 C 0 0 0 0 0 0 4.9591 -0.3747 3.9968 C 0 0 0 0 0 0 4.2537 0.3463 4.6970 O 0 0 0 0 0 0 4.5907 -0.8795 2.8060 N 0 0 0 0 0 0 3.3743 -0.7336 2.0837 C 0 0 0 0 0 0 2.1613 -0.2634 2.6662 C 0 0 0 0 0 0 0.9807 -0.1554 1.8964 C 0 0 0 0 0 0 1.0399 -0.5308 0.5465 C 0 0 0 0 0 0 2.2060 -0.9949 -0.0226 C 0 0 0 0 0 0 3.3924 -1.1124 0.7184 C 0 0 0 0 0 0 1.9886 -1.2898 -1.3296 O 0 0 0 0 0 0 0.6369 -0.9914 -1.5701 C 0 0 0 0 0 0 0.0523 -0.5189 -0.3836 O 0 0 0 0 0 0 17.7710 -2.8726 8.7334 H 0 0 0 0 0 0 17.5488 -1.1062 8.7010 H 0 0 0 0 0 0 17.8795 -1.9343 10.2179 H 0 0 0 0 0 0 13.4091 -2.4717 9.7303 H 0 0 0 0 0 0 11.7679 -2.6955 7.9101 H 0 0 0 0 0 0 14.9645 -2.3845 5.0147 H 0 0 0 0 0 0 16.5879 -2.1712 6.8181 H 0 0 0 0 0 0 12.8088 -2.9944 4.4458 H 0 0 0 0 0 0 6.8686 0.1914 4.7709 H 0 0 0 0 0 0 6.2621 -1.3323 5.3918 H 0 0 0 0 0 0 5.3236 -1.4026 2.3484 H 0 0 0 0 0 0 2.1077 0.0155 3.7076 H 0 0 0 0 0 0 0.0603 0.2023 2.3331 H 0 0 0 0 0 0 4.2888 -1.4797 0.2419 H 0 0 0 0 0 0 0.1161 -1.8907 -1.9013 H 0 0 0 0 0 0 0.5627 -0.2261 -2.3437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03478345 > -1.32723 > 0.000151055 > 1 > ZINC03478345-3736 $$$$ ZINC03478821 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.6125 -3.0893 -2.5258 C 0 0 0 0 0 0 8.0047 -2.3156 -2.8443 S 0 0 0 0 0 0 7.0444 -3.0045 -1.4725 C 0 0 0 0 0 0 5.5693 -2.5773 -1.4926 C 0 0 0 0 0 0 4.7818 -2.9686 -0.2120 C 0 0 1 0 0 0 5.2873 -2.4815 0.6246 H 0 0 0 0 0 0 3.3512 -2.4025 -0.2438 C 0 0 0 0 0 0 2.3942 -3.1667 -0.3577 O 0 0 0 0 0 0 3.2486 -1.0665 -0.1417 N 0 0 0 0 0 0 2.0846 -0.2491 -0.1376 C 0 0 0 0 0 0 0.7890 -0.7276 0.1749 C 0 0 0 0 0 0 -0.3110 0.1512 0.1824 C 0 0 0 0 0 0 -0.1351 1.5156 -0.1101 C 0 0 0 0 0 0 1.1573 2.0013 -0.4354 C 0 0 0 0 0 0 2.2562 1.1211 -0.4304 C 0 0 0 0 0 0 1.3665 3.3253 -0.7487 O 0 0 0 0 0 0 0.1824 4.0448 -1.0752 C 0 0 0 0 0 0 -0.9074 3.7374 -0.0364 C 0 0 0 0 0 0 -1.2278 2.3514 -0.0789 O 0 0 0 0 0 0 4.7368 -4.4234 0.0643 N 0 0 0 0 0 0 4.5572 -5.4225 -0.8436 C 0 0 0 0 0 0 4.5303 -5.3580 -2.0715 O 0 0 0 0 0 0 4.4214 -6.6806 -0.0694 C 0 0 0 0 0 0 4.2464 -8.0036 -0.5082 C 0 0 0 0 0 0 4.1472 -9.0021 0.4913 C 0 0 0 0 0 0 4.2226 -8.6628 1.8692 C 0 0 0 0 0 0 4.3987 -7.3178 2.2763 C 0 0 0 0 0 0 4.4939 -6.3543 1.2586 C 0 0 0 0 0 0 4.6768 -4.8859 1.3394 C 0 0 0 0 0 0 4.7727 -4.2417 2.3844 O 0 0 0 0 0 0 10.3354 -2.7739 -3.2784 H 0 0 0 0 0 0 9.9900 -2.8017 -1.5444 H 0 0 0 0 0 0 9.5291 -4.1756 -2.5643 H 0 0 0 0 0 0 7.5126 -2.6881 -0.5398 H 0 0 0 0 0 0 7.1225 -4.0911 -1.5137 H 0 0 0 0 0 0 5.0819 -2.9521 -2.3935 H 0 0 0 0 0 0 5.5471 -1.4921 -1.6002 H 0 0 0 0 0 0 4.1248 -0.5703 -0.1214 H 0 0 0 0 0 0 0.6128 -1.7634 0.4236 H 0 0 0 0 0 0 -1.2948 -0.2219 0.4251 H 0 0 0 0 0 0 3.2325 1.5140 -0.6714 H 0 0 0 0 0 0 0.4083 5.1111 -1.0854 H 0 0 0 0 0 0 -0.1509 3.7750 -2.0785 H 0 0 0 0 0 0 -0.5757 4.0105 0.9664 H 0 0 0 0 0 0 -1.8078 4.3144 -0.2475 H 0 0 0 0 0 0 4.1878 -8.2400 -1.5616 H 0 0 0 0 0 0 4.0096 -10.0344 0.2021 H 0 0 0 0 0 0 4.1417 -9.4403 2.6156 H 0 0 0 0 0 0 4.4552 -7.0385 3.3193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03478821 > 5_S_20_7_4_6 > 16.3884 > 0.000119002 > 1 > 5_S_20_7_4_6 > 5_S_20_7_4_6 > ZINC03478821-3737 $$$$ ZINC03479698 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.6789 1.1469 -0.4903 C 0 0 0 0 0 0 -9.2763 2.4318 -0.0925 C 0 0 0 0 0 0 -8.0056 2.6264 0.4768 C 0 0 0 0 0 0 -7.1212 1.5365 0.6735 C 0 0 0 0 0 0 -7.5317 0.2287 0.2741 C 0 0 0 0 0 0 -8.8088 0.0562 -0.3138 C 0 0 0 0 0 0 -6.6338 -0.9740 0.4296 C 0 0 0 0 0 0 -5.4150 -0.8853 0.2768 O 0 0 0 0 0 0 -7.2464 -2.1049 0.8030 N 0 0 0 0 0 0 -6.6004 -3.3548 1.0413 C 0 0 0 0 0 0 -7.3557 -4.6191 0.6898 C 0 0 0 0 0 0 -7.1592 -4.2429 2.1329 C 0 0 0 0 0 0 -5.8182 1.7310 1.2213 N 0 0 0 0 0 0 -5.3529 2.6929 2.0377 C 0 0 0 0 0 0 -6.0324 3.6215 2.4702 O 0 0 0 0 0 0 -3.8879 2.5819 2.4691 C 0 0 0 0 0 0 -3.2128 1.5905 1.6989 O 0 0 0 0 0 0 -1.9336 1.2998 1.9822 C 0 0 0 0 0 0 -1.2993 1.8343 2.8921 O 0 0 0 0 0 0 -1.3535 0.2557 1.0885 C 0 0 0 0 0 0 -2.0813 -0.3107 0.0151 C 0 0 0 0 0 0 -1.4993 -1.3002 -0.8044 C 0 0 0 0 0 0 -0.1834 -1.7530 -0.5850 C 0 0 0 0 0 0 0.5416 -1.1713 0.4975 C 0 0 0 0 0 0 -0.0314 -0.1835 1.3207 C 0 0 0 0 0 0 2.1531 -1.8805 0.5833 S 0 0 0 0 0 0 1.7234 -2.8743 -0.8097 C 0 0 0 0 0 0 0.4971 -2.7193 -1.3196 N 0 0 0 0 0 0 -10.6505 1.0014 -0.9409 H 0 0 0 0 0 0 -9.9363 3.2756 -0.2335 H 0 0 0 0 0 0 -7.7228 3.6331 0.7469 H 0 0 0 0 0 0 -9.1306 -0.9180 -0.6525 H 0 0 0 0 0 0 -8.2409 -2.0517 0.9548 H 0 0 0 0 0 0 -5.5194 -3.3895 0.9029 H 0 0 0 0 0 0 -8.3581 -4.5230 0.2766 H 0 0 0 0 0 0 -6.7764 -5.4576 0.3068 H 0 0 0 0 0 0 -6.4487 -4.8303 2.7121 H 0 0 0 0 0 0 -8.0296 -3.8945 2.6858 H 0 0 0 0 0 0 -5.1492 0.9951 1.0182 H 0 0 0 0 0 0 -3.8599 2.3317 3.5313 H 0 0 0 0 0 0 -3.4061 3.5531 2.3424 H 0 0 0 0 0 0 -3.0927 0.0052 -0.1952 H 0 0 0 0 0 0 -2.0651 -1.7285 -1.6168 H 0 0 0 0 0 0 0.5458 0.2357 2.1329 H 0 0 0 0 0 0 2.3971 -3.5898 -1.2596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 M END > ZINC03479698 > 10.0253 > 0.000120443 > 1 > ZINC03479698-3738 $$$$ ZINC03479819 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.0582 -8.2453 0.4153 C 0 0 0 0 0 0 5.5108 -6.9036 -0.1230 C 0 0 2 0 0 0 6.3770 -6.2589 -0.2817 H 0 0 0 0 0 0 4.5906 -6.2300 0.9001 C 0 0 0 0 0 0 3.5810 -6.7529 1.3631 O 0 0 0 0 0 0 4.9930 -4.9647 1.1331 O 0 0 0 0 0 0 4.2055 -4.0846 1.9397 C 0 0 1 0 0 0 3.8021 -4.6227 2.8006 H 0 0 0 0 0 0 5.1070 -2.9611 2.4697 C 0 0 0 0 0 0 3.0231 -3.5087 1.1362 C 0 0 0 0 0 0 2.0215 -3.1204 1.7333 O 0 0 0 0 0 0 3.1860 -3.4203 -0.1966 N 0 0 0 0 0 0 2.2509 -3.0155 -1.1835 C 0 0 0 0 0 0 0.8504 -3.1335 -1.0157 C 0 0 0 0 0 0 -0.0221 -2.7593 -2.0563 C 0 0 0 0 0 0 0.4948 -2.2720 -3.2709 C 0 0 0 0 0 0 1.8861 -2.1572 -3.4455 C 0 0 0 0 0 0 2.7605 -2.5315 -2.4071 C 0 0 0 0 0 0 -0.5732 -1.8233 -4.5480 Cl 0 0 0 0 0 0 4.8031 -6.9926 -1.4169 N 0 0 0 0 0 0 4.0654 -8.0374 -1.8848 C 0 0 0 0 0 0 3.9174 -9.1606 -1.4076 O 0 0 0 0 0 0 3.4227 -7.5727 -3.1393 C 0 0 0 0 0 0 2.5661 -8.2471 -4.0250 C 0 0 0 0 0 0 2.0954 -7.5161 -5.1430 C 0 0 0 0 0 0 2.4810 -6.1632 -5.3431 C 0 0 0 0 0 0 3.3468 -5.5138 -4.4301 C 0 0 0 0 0 0 3.7954 -6.2694 -3.3342 C 0 0 0 0 0 0 4.6748 -5.8942 -2.2038 C 0 0 0 0 0 0 5.1454 -4.7698 -2.0149 O 0 0 0 0 0 0 6.6572 -8.7636 -0.3337 H 0 0 0 0 0 0 6.6977 -8.0771 1.2825 H 0 0 0 0 0 0 5.2632 -8.9191 0.7388 H 0 0 0 0 0 0 5.5560 -2.3922 1.6551 H 0 0 0 0 0 0 4.5391 -2.2655 3.0893 H 0 0 0 0 0 0 5.9134 -3.3652 3.0814 H 0 0 0 0 0 0 4.1112 -3.6610 -0.5316 H 0 0 0 0 0 0 0.4265 -3.5195 -0.0999 H 0 0 0 0 0 0 -1.0899 -2.8513 -1.9234 H 0 0 0 0 0 0 2.2808 -1.7842 -4.3789 H 0 0 0 0 0 0 3.8267 -2.4433 -2.5596 H 0 0 0 0 0 0 2.2785 -9.2751 -3.8517 H 0 0 0 0 0 0 1.4309 -7.9920 -5.8503 H 0 0 0 0 0 0 2.1053 -5.6226 -6.2004 H 0 0 0 0 0 0 3.6461 -4.4839 -4.5638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03479819 > 2_R_20_4_1_3 > 7_S_6_10_9_8 > -6.69331 > 0.000179806 > 1 > 2_R_20_4_1_3 > 7_S_6_10_9_8 > 2_R_20_4_1_3 > 7_S_6_10_9_8 > ZINC03479819-3739 $$$$ ZINC03479996 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.3149 -5.9734 1.9638 C 0 0 0 0 0 0 -6.2407 -7.2950 2.7111 C 0 0 0 0 0 0 -7.3696 -8.1417 2.7182 C 0 0 0 0 0 0 -7.3335 -9.3704 3.4022 C 0 0 0 0 0 0 -6.1662 -9.7622 4.0804 C 0 0 0 0 0 0 -5.0358 -8.9237 4.0788 C 0 0 0 0 0 0 -5.0638 -7.6789 3.4023 C 0 0 0 0 0 0 -3.9457 -6.8003 3.3500 N 0 0 0 0 0 0 -2.8558 -6.7299 4.1347 C 0 0 0 0 0 0 -2.6349 -7.4735 5.0869 O 0 0 0 0 0 0 -1.8476 -5.6264 3.7983 C 0 0 0 0 0 0 -2.3421 -4.8138 2.7342 O 0 0 0 0 0 0 -1.6167 -3.7709 2.3168 C 0 0 0 0 0 0 -0.5226 -3.4448 2.7751 O 0 0 0 0 0 0 -2.3332 -3.0385 1.1701 C 0 0 1 0 0 0 -2.5118 -3.7620 0.3732 H 0 0 0 0 0 0 -3.7158 -2.5099 1.6251 C 0 0 0 0 0 0 -1.4554 -1.9834 0.6285 N 0 0 0 0 0 0 -1.2604 -0.7407 1.1469 C 0 0 0 0 0 0 -1.8237 -0.2056 2.1010 O 0 0 0 0 0 0 -0.1988 -0.1042 0.3289 C 0 0 0 0 0 0 0.3699 1.1773 0.4148 C 0 0 0 0 0 0 1.3837 1.4922 -0.5227 C 0 0 0 0 0 0 1.7947 0.5429 -1.4970 C 0 0 0 0 0 0 1.2007 -0.7415 -1.5543 C 0 0 0 0 0 0 0.1981 -1.0195 -0.6106 C 0 0 0 0 0 0 -0.6085 -2.2448 -0.3979 C 0 0 0 0 0 0 -0.5075 -3.2841 -1.0500 O 0 0 0 0 0 0 -6.1204 -11.2752 4.9075 Cl 0 0 0 0 0 0 -5.5747 -5.9429 1.1638 H 0 0 0 0 0 0 -7.2971 -5.8251 1.5142 H 0 0 0 0 0 0 -6.1326 -5.1406 2.6438 H 0 0 0 0 0 0 -8.2728 -7.8554 2.1990 H 0 0 0 0 0 0 -8.1991 -10.0168 3.4055 H 0 0 0 0 0 0 -4.1544 -9.2655 4.5995 H 0 0 0 0 0 0 -3.9837 -6.0699 2.6561 H 0 0 0 0 0 0 -0.8992 -6.0886 3.5186 H 0 0 0 0 0 0 -1.6748 -5.0248 4.6928 H 0 0 0 0 0 0 -4.1770 -1.8908 0.8553 H 0 0 0 0 0 0 -4.4010 -3.3334 1.8261 H 0 0 0 0 0 0 -3.6552 -1.9189 2.5402 H 0 0 0 0 0 0 0.0457 1.8844 1.1658 H 0 0 0 0 0 0 1.8522 2.4659 -0.4951 H 0 0 0 0 0 0 2.5719 0.8034 -2.2015 H 0 0 0 0 0 0 1.5016 -1.4785 -2.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03479996 > 15_R_18_13_17_16 > -2.79316 > 0.000124065 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC03479996-3740 $$$$ ZINC03479999 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5106 7.3911 -1.5330 C 0 0 0 0 0 0 -4.7591 7.4565 -2.3975 C 0 0 0 0 0 0 -5.6007 8.5851 -2.3003 C 0 0 0 0 0 0 -6.7625 8.6767 -3.0883 C 0 0 0 0 0 0 -7.0923 7.6376 -3.9758 C 0 0 0 0 0 0 -6.2585 6.5085 -4.0793 C 0 0 0 0 0 0 -5.0800 6.4099 -3.2986 C 0 0 0 0 0 0 -4.2108 5.2844 -3.3466 N 0 0 0 0 0 0 -4.0706 4.3315 -4.2854 C 0 0 0 0 0 0 -4.7252 4.2757 -5.3231 O 0 0 0 0 0 0 -3.0030 3.2660 -4.0166 C 0 0 0 0 0 0 -2.2897 3.5732 -2.8191 O 0 0 0 0 0 0 -1.2895 2.7750 -2.4311 C 0 0 0 0 0 0 -0.9243 1.7624 -3.0267 O 0 0 0 0 0 0 -0.6633 3.2896 -1.1243 C 0 0 2 0 0 0 -1.4558 3.3507 -0.3769 H 0 0 0 0 0 0 -0.0943 4.7184 -1.3045 C 0 0 0 0 0 0 0.3376 2.3209 -0.6372 N 0 0 0 0 0 0 1.6220 2.1915 -1.0671 C 0 0 0 0 0 0 2.2418 2.8905 -1.8678 O 0 0 0 0 0 0 2.1808 1.0041 -0.3750 C 0 0 0 0 0 0 3.4643 0.4366 -0.4356 C 0 0 0 0 0 0 3.6921 -0.7176 0.3530 C 0 0 0 0 0 0 2.6580 -1.2631 1.1608 C 0 0 0 0 0 0 1.3743 -0.6661 1.1971 C 0 0 0 0 0 0 1.1839 0.4775 0.4040 C 0 0 0 0 0 0 -0.0165 1.3263 0.2139 C 0 0 0 0 0 0 -1.1105 1.1392 0.7462 O 0 0 0 0 0 0 -8.5243 7.7466 -4.9313 Cl 0 0 0 0 0 0 -2.6198 7.3061 -2.1563 H 0 0 0 0 0 0 -3.4027 8.2873 -0.9213 H 0 0 0 0 0 0 -3.5534 6.5332 -0.8614 H 0 0 0 0 0 0 -5.3618 9.3902 -1.6206 H 0 0 0 0 0 0 -7.4051 9.5416 -3.0115 H 0 0 0 0 0 0 -6.5525 5.7261 -4.7620 H 0 0 0 0 0 0 -3.5462 5.2008 -2.5932 H 0 0 0 0 0 0 -2.3231 3.2279 -4.8699 H 0 0 0 0 0 0 -3.4896 2.2925 -3.9337 H 0 0 0 0 0 0 0.4529 5.0424 -0.4189 H 0 0 0 0 0 0 0.5770 4.7945 -2.1611 H 0 0 0 0 0 0 -0.8956 5.4394 -1.4665 H 0 0 0 0 0 0 4.2368 0.8648 -1.0592 H 0 0 0 0 0 0 4.6638 -1.1906 0.3383 H 0 0 0 0 0 0 2.8530 -2.1460 1.7531 H 0 0 0 0 0 0 0.5738 -1.0677 1.8028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03479999 > 15_S_18_13_17_16 > -2.79316 > 0.000111044 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC03479999-3741 $$$$ ZINC03480036 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.5728 5.9861 4.7801 C 0 0 0 0 0 0 -6.5186 6.9121 4.2026 C 0 0 0 0 0 0 -5.3152 6.3794 3.6935 C 0 0 0 0 0 0 -4.3193 7.2248 3.1584 C 0 0 0 0 0 0 -4.5487 8.6213 3.1235 C 0 0 0 0 0 0 -5.7485 9.1548 3.6307 C 0 0 0 0 0 0 -6.7325 8.3074 4.1709 C 0 0 0 0 0 0 -8.3440 9.0657 4.8469 Br 0 0 0 0 0 0 -3.1446 6.6031 2.6554 N 0 0 0 0 0 0 -1.9509 7.1330 2.3313 C 0 0 0 0 0 0 -1.6666 8.3235 2.4353 O 0 0 0 0 0 0 -0.8892 6.1569 1.8141 C 0 0 0 0 0 0 -1.4115 4.8295 1.7772 O 0 0 0 0 0 0 -0.6347 3.8348 1.3343 C 0 0 0 0 0 0 0.5299 3.9638 0.9592 O 0 0 0 0 0 0 -1.3945 2.4985 1.3690 C 0 0 1 0 0 0 -1.7457 2.3414 2.3900 H 0 0 0 0 0 0 -2.6458 2.5473 0.4584 C 0 0 0 0 0 0 -0.4741 1.3939 1.0375 N 0 0 0 0 0 0 -0.0844 1.0033 -0.2063 C 0 0 0 0 0 0 -0.4702 1.4132 -1.3004 O 0 0 0 0 0 0 0.9392 -0.0535 -0.0151 C 0 0 0 0 0 0 1.6519 -0.8107 -0.9596 C 0 0 0 0 0 0 2.5791 -1.7551 -0.4553 C 0 0 0 0 0 0 2.7676 -1.9147 0.9441 C 0 0 0 0 0 0 2.0329 -1.1332 1.8690 C 0 0 0 0 0 0 1.1215 -0.2076 1.3343 C 0 0 0 0 0 0 0.2147 0.7495 2.0118 C 0 0 0 0 0 0 0.1253 0.9027 3.2300 O 0 0 0 0 0 0 -7.7657 6.2372 5.8236 H 0 0 0 0 0 0 -8.5072 6.0849 4.2266 H 0 0 0 0 0 0 -7.2618 4.9424 4.7356 H 0 0 0 0 0 0 -5.1575 5.3112 3.7216 H 0 0 0 0 0 0 -3.8255 9.3065 2.7079 H 0 0 0 0 0 0 -5.9168 10.2211 3.6036 H 0 0 0 0 0 0 -3.1733 5.6001 2.5517 H 0 0 0 0 0 0 -0.0166 6.2070 2.4681 H 0 0 0 0 0 0 -0.5774 6.4745 0.8173 H 0 0 0 0 0 0 -2.4118 2.8803 -0.5538 H 0 0 0 0 0 0 -3.1244 1.5702 0.3885 H 0 0 0 0 0 0 -3.3893 3.2398 0.8541 H 0 0 0 0 0 0 1.4965 -0.6719 -2.0205 H 0 0 0 0 0 0 3.1520 -2.3602 -1.1436 H 0 0 0 0 0 0 3.4821 -2.6399 1.3072 H 0 0 0 0 0 0 2.1640 -1.2376 2.9371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03480036 > 16_R_19_14_18_17 > -3.00009 > 9.61796e-05 > 1 > 16_R_19_14_18_17 > 16_R_19_14_18_17 > ZINC03480036-3742 $$$$ ZINC03480037 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.3340 -8.3254 -1.4733 C 0 0 0 0 0 0 -7.2352 -8.4317 -2.5144 C 0 0 0 0 0 0 -6.1123 -7.5802 -2.4434 C 0 0 0 0 0 0 -5.0763 -7.6682 -3.3983 C 0 0 0 0 0 0 -5.1840 -8.6159 -4.4444 C 0 0 0 0 0 0 -6.3034 -9.4662 -4.5172 C 0 0 0 0 0 0 -7.3274 -9.3795 -3.5570 C 0 0 0 0 0 0 -8.8275 -10.5461 -3.6888 Br 0 0 0 0 0 0 -3.9895 -6.7634 -3.2592 N 0 0 0 0 0 0 -2.7730 -6.7703 -3.8346 C 0 0 0 0 0 0 -2.3803 -7.6276 -4.6218 O 0 0 0 0 0 0 -1.8304 -5.6252 -3.4504 C 0 0 0 0 0 0 -2.4683 -4.7469 -2.5242 O 0 0 0 0 0 0 -1.8066 -3.6714 -2.0832 C 0 0 0 0 0 0 -0.6571 -3.3713 -2.4028 O 0 0 0 0 0 0 -2.6776 -2.8626 -1.1079 C 0 0 2 0 0 0 -2.9857 -3.5317 -0.3031 H 0 0 0 0 0 0 -3.9670 -2.3589 -1.8014 C 0 0 0 0 0 0 -1.8767 -1.7789 -0.5067 N 0 0 0 0 0 0 -1.5903 -0.5714 -1.0647 C 0 0 0 0 0 0 -1.9970 -0.0943 -2.1235 O 0 0 0 0 0 0 -0.6544 0.1105 -0.1372 C 0 0 0 0 0 0 -0.0627 1.3822 -0.2146 C 0 0 0 0 0 0 0.8040 1.7508 0.8432 C 0 0 0 0 0 0 1.0527 0.8621 1.9238 C 0 0 0 0 0 0 0.4402 -0.4140 1.9695 C 0 0 0 0 0 0 -0.4140 -0.7462 0.9050 C 0 0 0 0 0 0 -1.1956 -1.9793 0.6487 C 0 0 0 0 0 0 -1.2055 -2.9769 1.3701 O 0 0 0 0 0 0 -9.2845 -8.0835 -1.9499 H 0 0 0 0 0 0 -8.4476 -9.2731 -0.9458 H 0 0 0 0 0 0 -8.1185 -7.5520 -0.7362 H 0 0 0 0 0 0 -6.0476 -6.8580 -1.6427 H 0 0 0 0 0 0 -4.4270 -8.7088 -5.2082 H 0 0 0 0 0 0 -6.3788 -10.1889 -5.3161 H 0 0 0 0 0 0 -4.1115 -6.0083 -2.6014 H 0 0 0 0 0 0 -1.5460 -5.0866 -4.3564 H 0 0 0 0 0 0 -0.9228 -6.0475 -3.0150 H 0 0 0 0 0 0 -3.7596 -1.8274 -2.7313 H 0 0 0 0 0 0 -4.6246 -3.1912 -2.0540 H 0 0 0 0 0 0 -4.5324 -1.6907 -1.1515 H 0 0 0 0 0 0 -0.2622 2.0425 -1.0472 H 0 0 0 0 0 0 1.2837 2.7192 0.8270 H 0 0 0 0 0 0 1.7194 1.1630 2.7196 H 0 0 0 0 0 0 0.6190 -1.1054 2.7813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03480037 > 16_S_19_14_18_17 > -3.00009 > 0.000125534 > 1 > 16_S_19_14_18_17 > 16_S_19_14_18_17 > ZINC03480037-3743 $$$$ ZINC03480096 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3853 1.6577 -0.5692 C 0 0 0 0 0 0 0.1695 1.0005 -0.8508 C 0 0 0 0 0 0 -1.0654 1.6709 -0.6745 C 0 0 0 0 0 0 -1.0658 3.0121 -0.2336 C 0 0 0 0 0 0 0.1499 3.6656 0.0404 C 0 0 0 0 0 0 1.3767 2.9932 -0.1201 C 0 0 0 0 0 0 0.1299 5.3702 0.5922 S 0 0 0 0 0 0 -1.0863 5.5846 1.3900 O 0 0 0 0 0 0 1.4564 5.7055 1.1317 O 0 0 0 0 0 0 -0.0633 6.2384 -0.8924 N 0 0 0 0 0 0 1.1050 6.4537 -1.7621 C 0 0 0 0 0 0 1.4674 7.9457 -1.8221 C 0 0 0 0 0 0 0.6197 8.7513 -2.8174 C 0 0 0 0 0 0 -0.8880 8.7255 -2.5252 C 0 0 0 0 0 0 -1.5092 7.3281 -2.6865 C 0 0 0 0 0 0 -1.4258 6.4529 -1.4205 C 0 0 0 0 0 0 -2.3680 0.9997 -0.9911 C 0 0 0 0 0 0 -3.3179 1.6360 -1.4402 O 0 0 0 0 0 0 -2.4336 -0.3009 -0.6950 N 0 0 0 0 0 0 -3.6173 -1.1195 -0.8952 C 0 0 0 0 0 0 -3.4363 -2.5081 -0.3091 C 0 0 0 0 0 0 -3.6574 -3.6507 -1.1073 C 0 0 0 0 0 0 -3.4844 -4.9388 -0.5630 C 0 0 0 0 0 0 -3.0925 -5.0908 0.7807 C 0 0 0 0 0 0 -2.8748 -3.9537 1.5817 C 0 0 0 0 0 0 -3.0466 -2.6648 1.0392 C 0 0 0 0 0 0 -2.8800 -6.6679 1.4447 Cl 0 0 0 0 0 0 2.3252 1.1411 -0.7030 H 0 0 0 0 0 0 0.1960 -0.0168 -1.2150 H 0 0 0 0 0 0 -1.9959 3.5473 -0.1015 H 0 0 0 0 0 0 2.3012 3.5085 0.0980 H 0 0 0 0 0 0 1.9546 5.9086 -1.3492 H 0 0 0 0 0 0 0.9385 6.0279 -2.7514 H 0 0 0 0 0 0 2.5134 8.0372 -2.1167 H 0 0 0 0 0 0 1.4029 8.3842 -0.8247 H 0 0 0 0 0 0 0.8025 8.3895 -3.8300 H 0 0 0 0 0 0 0.9620 9.7867 -2.8056 H 0 0 0 0 0 0 -1.3778 9.4052 -3.2235 H 0 0 0 0 0 0 -1.0924 9.1202 -1.5288 H 0 0 0 0 0 0 -1.0880 6.8137 -3.5505 H 0 0 0 0 0 0 -2.5672 7.4528 -2.9209 H 0 0 0 0 0 0 -1.8784 5.4825 -1.6250 H 0 0 0 0 0 0 -2.0295 6.9054 -0.6320 H 0 0 0 0 0 0 -1.6234 -0.7406 -0.2899 H 0 0 0 0 0 0 -4.4795 -0.6471 -0.4200 H 0 0 0 0 0 0 -3.8382 -1.1787 -1.9625 H 0 0 0 0 0 0 -3.9590 -3.5474 -2.1399 H 0 0 0 0 0 0 -3.6529 -5.8133 -1.1745 H 0 0 0 0 0 0 -2.5791 -4.0734 2.6138 H 0 0 0 0 0 0 -2.8862 -1.7983 1.6650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03480096 > -10.7204 > 6.14884e-05 > 1 > ZINC03480096-3744 $$$$ ZINC03480136 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7860 -1.2663 1.0304 C 0 0 0 0 0 0 1.5557 -0.5927 0.4574 C 0 0 0 0 0 0 1.6279 0.0796 -0.7785 C 0 0 0 0 0 0 0.4874 0.7094 -1.3133 C 0 0 0 0 0 0 -0.7433 0.6748 -0.6131 C 0 0 0 0 0 0 -0.8088 -0.0004 0.6272 C 0 0 0 0 0 0 0.3338 -0.6288 1.1584 C 0 0 0 0 0 0 -2.2944 -0.0641 1.5125 Cl 0 0 0 0 0 0 -1.9435 1.2801 -1.0757 N 0 0 0 0 0 0 -2.2051 2.0011 -2.1787 C 0 0 0 0 0 0 -1.3790 2.2759 -3.0451 O 0 0 0 0 0 0 -3.6452 2.5016 -2.3335 C 0 0 0 0 0 0 -4.4387 2.0641 -1.2317 O 0 0 0 0 0 0 -5.7226 2.4271 -1.1613 C 0 0 0 0 0 0 -6.3057 3.1198 -1.9946 O 0 0 0 0 0 0 -6.3785 1.8477 0.1029 C 0 0 1 0 0 0 -6.2524 0.7642 0.0768 H 0 0 0 0 0 0 -5.6693 2.3577 1.3815 C 0 0 0 0 0 0 -7.8264 2.1314 0.0870 N 0 0 0 0 0 0 -8.4321 3.2949 0.4483 C 0 0 0 0 0 0 -7.9316 4.3079 0.9356 O 0 0 0 0 0 0 -9.8737 3.1341 0.1369 C 0 0 0 0 0 0 -10.9495 4.0167 0.3291 C 0 0 0 0 0 0 -12.2281 3.5672 -0.0820 C 0 0 0 0 0 0 -12.3959 2.2806 -0.6616 C 0 0 0 0 0 0 -11.2885 1.4164 -0.8424 C 0 0 0 0 0 0 -10.0360 1.8937 -0.4223 C 0 0 0 0 0 0 -8.6989 1.2554 -0.4703 C 0 0 0 0 0 0 -8.4618 0.1397 -0.9333 O 0 0 0 0 0 0 3.4276 -1.6460 0.2345 H 0 0 0 0 0 0 3.3614 -0.5567 1.6255 H 0 0 0 0 0 0 2.5114 -2.1067 1.6688 H 0 0 0 0 0 0 2.5593 0.1176 -1.3257 H 0 0 0 0 0 0 0.5880 1.2110 -2.2633 H 0 0 0 0 0 0 0.2651 -1.1383 2.1084 H 0 0 0 0 0 0 -2.7450 1.1555 -0.4723 H 0 0 0 0 0 0 -3.6333 3.5917 -2.3901 H 0 0 0 0 0 0 -4.0526 2.1226 -3.2726 H 0 0 0 0 0 0 -6.1980 2.0427 2.2813 H 0 0 0 0 0 0 -4.6572 1.9579 1.4512 H 0 0 0 0 0 0 -5.5817 3.4448 1.4050 H 0 0 0 0 0 0 -10.8004 4.9930 0.7691 H 0 0 0 0 0 0 -13.0864 4.2118 0.0447 H 0 0 0 0 0 0 -13.3803 1.9584 -0.9703 H 0 0 0 0 0 0 -11.3947 0.4352 -1.2839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03480136 > 16_R_19_14_18_17 > -5.48677 > 8.73966e-05 > 1 > 16_R_19_14_18_17 > 16_R_19_14_18_17 > ZINC03480136-3745 $$$$ ZINC03480139 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.4512 -11.4757 -3.8493 C 0 0 0 0 0 0 -6.1558 -10.0234 -3.5347 C 0 0 0 0 0 0 -7.1427 -9.0395 -3.7417 C 0 0 0 0 0 0 -6.8713 -7.6881 -3.4532 C 0 0 0 0 0 0 -5.6032 -7.3042 -2.9524 C 0 0 0 0 0 0 -4.6161 -8.2958 -2.7502 C 0 0 0 0 0 0 -4.8915 -9.6460 -3.0400 C 0 0 0 0 0 0 -3.0537 -7.8654 -2.1434 Cl 0 0 0 0 0 0 -5.2404 -5.9668 -2.6355 N 0 0 0 0 0 0 -5.9438 -4.8230 -2.6799 C 0 0 0 0 0 0 -7.1157 -4.7378 -3.0377 O 0 0 0 0 0 0 -5.2011 -3.5552 -2.2448 C 0 0 0 0 0 0 -3.8604 -3.8733 -1.8753 O 0 0 0 0 0 0 -3.0539 -2.9052 -1.4311 C 0 0 0 0 0 0 -3.3698 -1.7214 -1.3179 O 0 0 0 0 0 0 -1.6660 -3.4730 -1.0909 C 0 0 2 0 0 0 -1.2777 -3.9618 -1.9858 H 0 0 0 0 0 0 -1.7626 -4.5549 0.0127 C 0 0 0 0 0 0 -0.7477 -2.3705 -0.7477 N 0 0 0 0 0 0 -0.6513 -1.7345 0.4512 C 0 0 0 0 0 0 -1.2287 -1.9863 1.5083 O 0 0 0 0 0 0 0.3140 -0.6236 0.2629 C 0 0 0 0 0 0 0.7947 0.3283 1.1773 C 0 0 0 0 0 0 1.7216 1.2789 0.6843 C 0 0 0 0 0 0 2.1338 1.2565 -0.6754 C 0 0 0 0 0 0 1.6276 0.2831 -1.5710 C 0 0 0 0 0 0 0.7116 -0.6446 -1.0483 C 0 0 0 0 0 0 0.0027 -1.7694 -1.7041 C 0 0 0 0 0 0 0.1015 -2.0731 -2.8929 O 0 0 0 0 0 0 -7.5025 -11.7057 -3.6729 H 0 0 0 0 0 0 -6.2242 -11.6886 -4.8943 H 0 0 0 0 0 0 -5.8536 -12.1413 -3.2255 H 0 0 0 0 0 0 -8.1156 -9.3142 -4.1244 H 0 0 0 0 0 0 -7.6560 -6.9684 -3.6280 H 0 0 0 0 0 0 -4.1244 -10.3894 -2.8801 H 0 0 0 0 0 0 -4.2906 -5.8472 -2.3107 H 0 0 0 0 0 0 -5.7353 -3.1066 -1.4052 H 0 0 0 0 0 0 -5.2111 -2.8389 -3.0684 H 0 0 0 0 0 0 -2.3096 -4.2082 0.8905 H 0 0 0 0 0 0 -2.2830 -5.4401 -0.3541 H 0 0 0 0 0 0 -0.7741 -4.8794 0.3383 H 0 0 0 0 0 0 0.4660 0.3303 2.2074 H 0 0 0 0 0 0 2.1186 2.0319 1.3503 H 0 0 0 0 0 0 2.8407 1.9928 -1.0312 H 0 0 0 0 0 0 1.9264 0.2510 -2.6096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03480139 > 16_S_19_14_18_17 > -5.48707 > 6.80003e-05 > 1 > 16_S_19_14_18_17 > 16_S_19_14_18_17 > ZINC03480139-3746 $$$$ ZINC03480276 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.7355 -0.3018 6.9482 C 0 0 0 0 0 0 -5.9486 0.0164 5.6930 C 0 0 0 0 0 0 -4.8951 0.9524 5.7263 C 0 0 0 0 0 0 -4.1668 1.2434 4.5563 C 0 0 0 0 0 0 -4.4788 0.5936 3.3371 C 0 0 0 0 0 0 -5.5440 -0.3326 3.3109 C 0 0 0 0 0 0 -6.2718 -0.6235 4.4803 C 0 0 0 0 0 0 -7.2862 -1.5196 4.4337 F 0 0 0 0 0 0 -3.8017 0.8506 2.1116 N 0 0 0 0 0 0 -2.5824 1.3787 1.9106 C 0 0 0 0 0 0 -1.8133 1.7165 2.8105 O 0 0 0 0 0 0 -2.1641 1.5282 0.4446 C 0 0 0 0 0 0 -0.8133 2.0811 0.3373 N 0 0 0 0 0 0 0.2857 1.3425 0.1833 C 0 0 0 0 0 0 0.3535 0.1150 0.1403 O 0 0 0 0 0 0 1.4730 2.2739 0.0127 C 0 0 2 0 0 0 2.1159 2.2062 0.8913 H 0 0 0 0 0 0 0.7630 3.5392 -0.0008 N 0 0 0 0 0 0 -0.5498 3.3843 0.1840 C 0 0 0 0 0 0 -1.3684 4.2983 0.1813 O 0 0 0 0 0 0 2.2573 2.0110 -1.2880 C 0 0 0 0 0 0 3.4003 3.0104 -1.5236 C 0 0 0 0 0 0 4.1684 2.6998 -2.7929 C 0 0 0 0 0 0 5.2671 1.8158 -2.7573 C 0 0 0 0 0 0 5.9772 1.5229 -3.9379 C 0 0 0 0 0 0 5.5908 2.1115 -5.1575 C 0 0 0 0 0 0 4.4928 2.9925 -5.1965 C 0 0 0 0 0 0 3.7820 3.2860 -4.0165 C 0 0 0 0 0 0 -7.7850 -0.0405 6.8097 H 0 0 0 0 0 0 -6.6761 -1.3680 7.1685 H 0 0 0 0 0 0 -6.3565 0.2469 7.8105 H 0 0 0 0 0 0 -4.6390 1.4557 6.6472 H 0 0 0 0 0 0 -3.3758 1.9764 4.6182 H 0 0 0 0 0 0 -5.8142 -0.8393 2.3969 H 0 0 0 0 0 0 -4.2814 0.5511 1.2784 H 0 0 0 0 0 0 -2.8804 2.1734 -0.0668 H 0 0 0 0 0 0 -2.2171 0.5542 -0.0446 H 0 0 0 0 0 0 1.1988 4.4390 -0.1202 H 0 0 0 0 0 0 2.6716 1.0016 -1.2512 H 0 0 0 0 0 0 1.5796 2.0228 -2.1436 H 0 0 0 0 0 0 3.0119 4.0275 -1.5872 H 0 0 0 0 0 0 4.0899 2.9986 -0.6784 H 0 0 0 0 0 0 5.5682 1.3572 -1.8264 H 0 0 0 0 0 0 6.8182 0.8452 -3.9080 H 0 0 0 0 0 0 6.1355 1.8861 -6.0629 H 0 0 0 0 0 0 4.1952 3.4428 -6.1324 H 0 0 0 0 0 0 2.9391 3.9607 -4.0562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03480276 > 16_R_18_14_21_17 > -33.4367 > 0.000158926 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC03480276-3747 $$$$ ZINC03480278 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.2579 4.3399 6.9641 C 0 0 0 0 0 0 -4.5326 3.9360 5.6965 C 0 0 0 0 0 0 -5.2408 3.7625 4.4902 C 0 0 0 0 0 0 -4.5580 3.3869 3.3172 C 0 0 0 0 0 0 -3.1631 3.1710 3.3358 C 0 0 0 0 0 0 -2.4556 3.3588 4.5489 C 0 0 0 0 0 0 -3.1379 3.7354 5.7214 C 0 0 0 0 0 0 -2.4503 3.9117 6.8748 F 0 0 0 0 0 0 -2.5426 2.8122 2.1063 N 0 0 0 0 0 0 -1.3585 2.2117 1.8998 C 0 0 0 0 0 0 -0.6005 1.8439 2.7968 O 0 0 0 0 0 0 -0.9843 1.9782 0.4328 C 0 0 0 0 0 0 0.2179 1.1508 0.3247 N 0 0 0 0 0 0 1.4467 1.6350 0.1427 C 0 0 0 0 0 0 1.7737 2.8182 0.0647 O 0 0 0 0 0 0 2.4061 0.4682 -0.0134 C 0 0 1 0 0 0 3.0595 0.4176 0.8586 H 0 0 0 0 0 0 1.4431 -0.6170 0.0098 N 0 0 0 0 0 0 0.1961 -0.1816 0.2017 C 0 0 0 0 0 0 -0.7991 -0.8990 0.2293 O 0 0 0 0 0 0 3.2123 0.5280 -1.3258 C 0 0 0 0 0 0 4.1143 -0.6967 -1.5439 C 0 0 0 0 0 0 4.9144 -0.5868 -2.8266 C 0 0 0 0 0 0 4.3984 -1.1102 -4.0308 C 0 0 0 0 0 0 5.1401 -1.0028 -5.2234 C 0 0 0 0 0 0 6.3987 -0.3709 -5.2164 C 0 0 0 0 0 0 6.9151 0.1548 -4.0163 C 0 0 0 0 0 0 6.1742 0.0477 -2.8232 C 0 0 0 0 0 0 -4.8753 5.2943 7.3271 H 0 0 0 0 0 0 -6.3309 4.4402 6.8006 H 0 0 0 0 0 0 -5.0985 3.5921 7.7416 H 0 0 0 0 0 0 -6.3096 3.9162 4.4588 H 0 0 0 0 0 0 -5.1216 3.2585 2.4044 H 0 0 0 0 0 0 -1.3858 3.2284 4.6077 H 0 0 0 0 0 0 -3.0874 2.9845 1.2773 H 0 0 0 0 0 0 -0.8302 2.9443 -0.0505 H 0 0 0 0 0 0 -1.8186 1.5005 -0.0835 H 0 0 0 0 0 0 1.6764 -1.5915 -0.0889 H 0 0 0 0 0 0 2.5371 0.6403 -2.1760 H 0 0 0 0 0 0 3.8318 1.4269 -1.3177 H 0 0 0 0 0 0 4.8017 -0.8111 -0.7045 H 0 0 0 0 0 0 3.5185 -1.6093 -1.5776 H 0 0 0 0 0 0 3.4325 -1.5940 -4.0459 H 0 0 0 0 0 0 4.7431 -1.4046 -6.1443 H 0 0 0 0 0 0 6.9672 -0.2881 -6.1315 H 0 0 0 0 0 0 7.8796 0.6416 -4.0110 H 0 0 0 0 0 0 6.5763 0.4569 -1.9075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03480278 > 16_S_18_14_21_17 > -33.2513 > 8.75279e-05 > 1 > 16_S_18_14_21_17 > 16_S_18_14_21_17 > ZINC03480278-3748 $$$$ ZINC03480514 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1453 2.7435 1.5995 C 0 0 0 0 0 0 -3.5433 1.6531 0.6188 C 0 0 0 0 0 0 -4.8802 1.2013 0.6024 C 0 0 0 0 0 0 -5.2791 0.1894 -0.2900 C 0 0 0 0 0 0 -4.3442 -0.3742 -1.1757 C 0 0 0 0 0 0 -3.0092 0.0708 -1.1663 C 0 0 0 0 0 0 -2.5928 1.0799 -0.2630 C 0 0 0 0 0 0 -1.2610 1.5813 -0.2368 N 0 0 0 0 0 0 -0.1212 0.9595 -0.5804 C 0 0 0 0 0 0 -0.0590 -0.2024 -0.9807 O 0 0 0 0 0 0 1.1585 1.7868 -0.4302 C 0 0 0 0 0 0 2.3212 0.9112 -0.2858 N 0 0 0 0 0 0 2.7816 0.4781 0.8875 C 0 0 0 0 0 0 2.2970 0.6962 1.9972 O 0 0 0 0 0 0 4.0482 -0.3226 0.6452 C 0 0 2 0 0 0 4.8889 0.1592 1.1457 H 0 0 0 0 0 0 4.1471 -0.1521 -0.7925 N 0 0 0 0 0 0 3.1503 0.5865 -1.2854 C 0 0 0 0 0 0 3.0489 0.9268 -2.4596 O 0 0 0 0 0 0 3.9036 -1.7972 1.0696 C 0 0 0 0 0 0 5.1196 -2.6617 0.7022 C 0 0 0 0 0 0 4.9681 -4.0878 1.1930 C 0 0 0 0 0 0 5.5354 -4.4801 2.4236 C 0 0 0 0 0 0 5.3882 -5.8048 2.8793 C 0 0 0 0 0 0 4.6724 -6.7405 2.1077 C 0 0 0 0 0 0 4.1025 -6.3508 0.8802 C 0 0 0 0 0 0 4.2495 -5.0267 0.4235 C 0 0 0 0 0 0 -4.8394 -1.6041 -2.2794 Cl 0 0 0 0 0 0 -2.8326 3.6419 1.0670 H 0 0 0 0 0 0 -3.9761 3.0144 2.2517 H 0 0 0 0 0 0 -2.3245 2.4062 2.2336 H 0 0 0 0 0 0 -5.6104 1.6266 1.2755 H 0 0 0 0 0 0 -6.3031 -0.1544 -0.2999 H 0 0 0 0 0 0 -2.3196 -0.3727 -1.8690 H 0 0 0 0 0 0 -1.1516 2.4957 0.1686 H 0 0 0 0 0 0 1.2633 2.4281 -1.3068 H 0 0 0 0 0 0 1.0777 2.4491 0.4332 H 0 0 0 0 0 0 4.9003 -0.5048 -1.3602 H 0 0 0 0 0 0 3.7525 -1.8383 2.1499 H 0 0 0 0 0 0 3.0027 -2.2280 0.6276 H 0 0 0 0 0 0 5.2624 -2.6790 -0.3789 H 0 0 0 0 0 0 6.0283 -2.2313 1.1250 H 0 0 0 0 0 0 6.0828 -3.7682 3.0243 H 0 0 0 0 0 0 5.8229 -6.1029 3.8223 H 0 0 0 0 0 0 4.5582 -7.7561 2.4581 H 0 0 0 0 0 0 3.5502 -7.0671 0.2893 H 0 0 0 0 0 0 3.8050 -4.7344 -0.5172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03480514 > 15_R_17_13_20_16 > -36.1487 > 0.000153801 > 1 > 15_R_17_13_20_16 > 15_R_17_13_20_16 > ZINC03480514-3749 $$$$ ZINC03480517 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1096 2.5220 1.4282 C 0 0 0 0 0 0 2.2630 1.4512 0.7605 C 0 0 0 0 0 0 2.5930 0.0938 0.9608 C 0 0 0 0 0 0 1.8264 -0.9217 0.3601 C 0 0 0 0 0 0 0.7273 -0.5858 -0.4494 C 0 0 0 0 0 0 0.3917 0.7653 -0.6547 C 0 0 0 0 0 0 1.1479 1.7964 -0.0442 C 0 0 0 0 0 0 0.8638 3.1766 -0.2447 N 0 0 0 0 0 0 -0.3077 3.7611 -0.5446 C 0 0 0 0 0 0 -1.3689 3.1545 -0.6879 O 0 0 0 0 0 0 -0.2696 5.2850 -0.6907 C 0 0 0 0 0 0 -1.6155 5.8487 -0.5848 N 0 0 0 0 0 0 -2.3645 6.2084 -1.6276 C 0 0 0 0 0 0 -2.0742 6.1121 -2.8189 O 0 0 0 0 0 0 -3.6488 6.8291 -1.1060 C 0 0 1 0 0 0 -4.4867 6.1664 -1.3272 H 0 0 0 0 0 0 -3.3464 6.8095 0.3132 N 0 0 0 0 0 0 -2.1664 6.2413 0.5697 C 0 0 0 0 0 0 -1.6704 6.1289 1.6866 O 0 0 0 0 0 0 -3.8897 8.2513 -1.6493 C 0 0 0 0 0 0 -5.1341 8.9287 -1.0547 C 0 0 0 0 0 0 -5.3555 10.3113 -1.6353 C 0 0 0 0 0 0 -4.7950 11.4425 -1.0059 C 0 0 0 0 0 0 -4.9967 12.7263 -1.5492 C 0 0 0 0 0 0 -5.7578 12.8832 -2.7237 C 0 0 0 0 0 0 -6.3164 11.7554 -3.3556 C 0 0 0 0 0 0 -6.1154 10.4713 -2.8130 C 0 0 0 0 0 0 -0.2017 -1.8323 -1.1969 Cl 0 0 0 0 0 0 3.6113 3.1354 0.6797 H 0 0 0 0 0 0 2.4891 3.1655 2.0530 H 0 0 0 0 0 0 3.8761 2.0819 2.0669 H 0 0 0 0 0 0 3.4364 -0.1796 1.5780 H 0 0 0 0 0 0 2.0816 -1.9598 0.5156 H 0 0 0 0 0 0 -0.4493 0.9888 -1.2940 H 0 0 0 0 0 0 1.6287 3.8052 -0.0646 H 0 0 0 0 0 0 0.3782 5.7150 0.0750 H 0 0 0 0 0 0 0.1793 5.5324 -1.6540 H 0 0 0 0 0 0 -3.9553 7.1636 1.0327 H 0 0 0 0 0 0 -3.0126 8.8753 -1.4687 H 0 0 0 0 0 0 -3.9992 8.1998 -2.7343 H 0 0 0 0 0 0 -6.0190 8.3186 -1.2412 H 0 0 0 0 0 0 -5.0431 9.0122 0.0287 H 0 0 0 0 0 0 -4.2072 11.3312 -0.1061 H 0 0 0 0 0 0 -4.5667 13.5913 -1.0653 H 0 0 0 0 0 0 -5.9119 13.8679 -3.1407 H 0 0 0 0 0 0 -6.8985 11.8750 -4.2579 H 0 0 0 0 0 0 -6.5446 9.6109 -3.3061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03480517 > 15_S_17_13_20_16 > -36.3978 > 0.000103903 > 1 > 15_S_17_13_20_16 > 15_S_17_13_20_16 > ZINC03480517-3750 $$$$ ZINC03480603 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4127 -0.4069 -5.1230 C 0 0 0 0 0 0 6.9144 0.1335 -3.9231 C 0 0 0 0 0 0 6.1583 0.0423 -2.7383 C 0 0 0 0 0 0 4.8979 -0.5910 -2.7497 C 0 0 0 0 0 0 4.3967 -1.1291 -3.9536 C 0 0 0 0 0 0 5.1537 -1.0376 -5.1379 C 0 0 0 0 0 0 4.0814 -0.6838 -1.4761 C 0 0 0 0 0 0 3.1768 0.5436 -1.2860 C 0 0 0 0 0 0 2.3541 0.5016 0.0168 C 0 0 1 0 0 0 2.9965 0.4632 0.8976 H 0 0 0 0 0 0 1.3926 1.6702 0.1445 C 0 0 0 0 0 0 1.7210 2.8526 0.0589 O 0 0 0 0 0 0 0.1614 1.1883 0.3163 N 0 0 0 0 0 0 0.1415 -0.1457 0.2119 C 0 0 0 0 0 0 -0.8537 -0.8629 0.2371 O 0 0 0 0 0 0 1.3910 -0.5833 0.0428 N 0 0 0 0 0 0 -1.0419 2.0174 0.3949 C 0 0 0 0 0 0 -1.4358 2.2758 1.8525 C 0 0 0 0 0 0 -0.6904 1.9219 2.7659 O 0 0 0 0 0 0 -2.6211 2.8830 2.0319 N 0 0 0 0 0 0 -3.2594 3.2645 3.2454 C 0 0 0 0 0 0 -2.5661 3.4728 4.4632 C 0 0 0 0 0 0 -3.2635 3.8700 5.6209 C 0 0 0 0 0 0 -4.6558 4.0713 5.5738 C 0 0 0 0 0 0 -5.3502 3.8793 4.3655 C 0 0 0 0 0 0 -4.6541 3.4823 3.2071 C 0 0 0 0 0 0 -7.0549 4.1329 4.3005 Cl 0 0 0 0 0 0 6.9929 -0.3363 -6.0317 H 0 0 0 0 0 0 7.8793 0.6193 -3.9117 H 0 0 0 0 0 0 6.5492 0.4626 -1.8228 H 0 0 0 0 0 0 3.4305 -1.6121 -3.9750 H 0 0 0 0 0 0 4.7680 -1.4507 -6.0587 H 0 0 0 0 0 0 4.7578 -0.7871 -0.6265 H 0 0 0 0 0 0 3.4859 -1.5969 -1.5055 H 0 0 0 0 0 0 2.5124 0.6443 -2.1462 H 0 0 0 0 0 0 3.7962 1.4426 -1.2823 H 0 0 0 0 0 0 1.6255 -1.5591 -0.0404 H 0 0 0 0 0 0 -0.8813 2.9751 -0.1029 H 0 0 0 0 0 0 -1.8694 1.5311 -0.1243 H 0 0 0 0 0 0 -3.1527 3.0414 1.1913 H 0 0 0 0 0 0 -1.4961 3.3408 4.5326 H 0 0 0 0 0 0 -2.7262 4.0222 6.5457 H 0 0 0 0 0 0 -5.1911 4.3759 6.4614 H 0 0 0 0 0 0 -5.2090 3.3402 2.2917 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03480603 > 9_S_16_11_8_10 > -32.3152 > 0.000111229 > 1 > 9_S_16_11_8_10 > 9_S_16_11_8_10 > ZINC03480603-3751 $$$$ ZINC03480607 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.6229 2.1013 -5.0481 C 0 0 0 0 0 0 4.5346 2.9935 -5.1004 C 0 0 0 0 0 0 3.8033 3.2830 -3.9319 C 0 0 0 0 0 0 4.1596 2.6818 -2.7065 C 0 0 0 0 0 0 5.2488 1.7867 -2.6576 C 0 0 0 0 0 0 5.9793 1.4976 -3.8266 C 0 0 0 0 0 0 3.3695 2.9883 -1.4498 C 0 0 0 0 0 0 2.2127 1.9977 -1.2460 C 0 0 0 0 0 0 1.4051 2.2565 0.0412 C 0 0 2 0 0 0 2.0298 2.1749 0.9318 H 0 0 0 0 0 0 0.2062 1.3349 0.1797 C 0 0 0 0 0 0 0.2633 0.1071 0.1291 O 0 0 0 0 0 0 -0.8889 2.0823 0.3187 N 0 0 0 0 0 0 -0.6104 3.3843 0.1824 C 0 0 0 0 0 0 -1.4204 4.3058 0.1719 O 0 0 0 0 0 0 0.7072 3.5285 0.0251 N 0 0 0 0 0 0 -2.2462 1.5403 0.3944 C 0 0 0 0 0 0 -2.6933 1.3784 1.8505 C 0 0 0 0 0 0 -1.9428 1.7092 2.7684 O 0 0 0 0 0 0 -3.9163 0.8490 2.0234 N 0 0 0 0 0 0 -4.6157 0.5823 3.2338 C 0 0 0 0 0 0 -4.3322 1.2304 4.4613 C 0 0 0 0 0 0 -5.0815 0.9292 5.6155 C 0 0 0 0 0 0 -6.1250 -0.0136 5.5553 C 0 0 0 0 0 0 -6.4217 -0.6523 4.3375 C 0 0 0 0 0 0 -5.6734 -0.3520 3.1826 C 0 0 0 0 0 0 -7.7048 -1.8020 4.2566 Cl 0 0 0 0 0 0 6.1833 1.8789 -5.9446 H 0 0 0 0 0 0 4.2600 3.4553 -6.0377 H 0 0 0 0 0 0 2.9680 3.9665 -3.9820 H 0 0 0 0 0 0 5.5269 1.3165 -1.7253 H 0 0 0 0 0 0 6.8129 0.8115 -3.7865 H 0 0 0 0 0 0 2.9921 4.0095 -1.5116 H 0 0 0 0 0 0 4.0421 2.9622 -0.5913 H 0 0 0 0 0 0 2.6168 0.9842 -1.2102 H 0 0 0 0 0 0 1.5524 2.0237 -2.1147 H 0 0 0 0 0 0 1.1536 4.4252 -0.0776 H 0 0 0 0 0 0 -2.9471 2.1977 -0.1228 H 0 0 0 0 0 0 -2.2984 0.5725 -0.1071 H 0 0 0 0 0 0 -4.3791 0.5551 1.1786 H 0 0 0 0 0 0 -3.5479 1.9691 4.5409 H 0 0 0 0 0 0 -4.8548 1.4259 6.5476 H 0 0 0 0 0 0 -6.7000 -0.2450 6.4402 H 0 0 0 0 0 0 -5.9192 -0.8558 2.2597 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03480607 > 9_R_16_11_8_10 > -32.3173 > 0.00010641 > 1 > 9_R_16_11_8_10 > 9_R_16_11_8_10 > ZINC03480607-3752 $$$$ ZINC03484090 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6037 3.1751 0.5523 C 0 0 0 0 0 0 -1.7999 3.7066 1.0704 C 0 0 0 0 0 0 -2.9904 3.6804 0.3118 C 0 0 0 0 0 0 -2.9551 3.1094 -0.9797 C 0 0 0 0 0 0 -1.7613 2.5743 -1.4999 C 0 0 0 0 0 0 -0.5728 2.5963 -0.7329 C 0 0 0 0 0 0 0.6757 2.0939 -1.1900 N 0 0 0 0 0 0 0.9571 1.2778 -2.2224 C 0 0 0 0 0 0 0.1167 0.7983 -2.9790 O 0 0 0 0 0 0 2.4338 0.9289 -2.4365 C 0 0 0 0 0 0 3.2426 1.5226 -1.4207 O 0 0 0 0 0 0 4.5690 1.3249 -1.4504 C 0 0 0 0 0 0 5.1648 0.6602 -2.2976 O 0 0 0 0 0 0 5.2883 2.0271 -0.2966 C 0 0 0 0 0 0 6.6867 1.7814 -0.3676 O 0 0 0 0 0 0 7.4889 2.3421 0.5990 C 0 0 0 0 0 0 7.0119 3.1514 1.6610 C 0 0 0 0 0 0 7.9106 3.6839 2.6068 C 0 0 0 0 0 0 9.2879 3.4158 2.5037 C 0 0 0 0 0 0 9.7687 2.6139 1.4532 C 0 0 0 0 0 0 8.8710 2.0816 0.5076 C 0 0 0 0 0 0 10.4959 4.1371 3.7833 Br 0 0 0 0 0 0 -4.1348 4.1941 0.8196 N 0 0 0 0 0 0 -5.2158 4.7654 0.0143 C 0 0 0 0 0 0 -6.4956 3.9163 0.1329 C 0 0 0 0 0 0 -6.8735 3.8153 1.5032 O 0 0 0 0 0 0 -5.8576 3.1942 2.2864 C 0 0 0 0 0 0 -4.5520 4.0122 2.2112 C 0 0 0 0 0 0 0.2887 3.2173 1.1585 H 0 0 0 0 0 0 -1.7881 4.1546 2.0524 H 0 0 0 0 0 0 -3.8460 3.0557 -1.5860 H 0 0 0 0 0 0 -1.7876 2.1555 -2.4943 H 0 0 0 0 0 0 1.4877 2.3447 -0.6476 H 0 0 0 0 0 0 2.5422 -0.1574 -2.4259 H 0 0 0 0 0 0 2.7367 1.2831 -3.4237 H 0 0 0 0 0 0 5.0911 3.0978 -0.3577 H 0 0 0 0 0 0 4.8886 1.6549 0.6471 H 0 0 0 0 0 0 5.9638 3.3801 1.7745 H 0 0 0 0 0 0 7.5460 4.3002 3.4152 H 0 0 0 0 0 0 10.8259 2.4080 1.3736 H 0 0 0 0 0 0 9.2443 1.4660 -0.2981 H 0 0 0 0 0 0 -5.4187 5.7746 0.3753 H 0 0 0 0 0 0 -4.9266 4.8782 -1.0304 H 0 0 0 0 0 0 -6.3444 2.9226 -0.2920 H 0 0 0 0 0 0 -7.3084 4.3816 -0.4249 H 0 0 0 0 0 0 -5.6923 2.1727 1.9397 H 0 0 0 0 0 0 -6.1989 3.1266 3.3195 H 0 0 0 0 0 0 -3.7854 3.5048 2.7966 H 0 0 0 0 0 0 -4.7002 4.9911 2.6690 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03484090 > 18.7906 > 0.000110589 > 1 > ZINC03484090-3753 $$$$ ZINC03484130 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.4045 3.6606 1.7910 C 0 0 0 0 0 0 -4.8914 3.4913 1.7894 C 0 0 0 0 0 0 -4.2321 3.9863 2.6993 O 0 0 0 0 0 0 -4.3837 2.7795 0.7684 N 0 0 0 0 0 0 -3.0298 2.4501 0.4838 C 0 0 0 0 0 0 -2.7980 1.4032 -0.4321 C 0 0 0 0 0 0 -1.4864 1.0270 -0.7785 C 0 0 0 0 0 0 -0.3769 1.7055 -0.2213 C 0 0 0 0 0 0 -0.6084 2.7538 0.6927 C 0 0 0 0 0 0 -1.9199 3.1300 1.0387 C 0 0 0 0 0 0 0.9766 1.3781 -0.5043 N 0 0 0 0 0 0 1.5010 0.6388 -1.4987 C 0 0 0 0 0 0 0.8436 0.1003 -2.3859 O 0 0 0 0 0 0 3.0258 0.4867 -1.5076 C 0 0 0 0 0 0 3.6117 1.2433 -0.4480 O 0 0 0 0 0 0 4.9446 1.2271 -0.2996 C 0 0 0 0 0 0 5.7268 0.6012 -1.0145 O 0 0 0 0 0 0 5.4095 2.0860 0.8786 C 0 0 0 0 0 0 6.8261 2.0413 0.9899 O 0 0 0 0 0 0 7.4152 2.7619 2.0027 C 0 0 0 0 0 0 6.7012 3.5451 2.9446 C 0 0 0 0 0 0 7.3917 4.2509 3.9500 C 0 0 0 0 0 0 8.7949 4.1831 4.0260 C 0 0 0 0 0 0 9.5102 3.4084 3.0954 C 0 0 0 0 0 0 8.8207 2.7028 2.0905 C 0 0 0 0 0 0 9.7216 5.1379 5.3849 Br 0 0 0 0 0 0 -6.8985 2.6925 1.8724 H 0 0 0 0 0 0 -6.7162 4.2722 2.6384 H 0 0 0 0 0 0 -6.7372 4.1533 0.8776 H 0 0 0 0 0 0 -5.0652 2.3884 0.1386 H 0 0 0 0 0 0 -3.6244 0.8674 -0.8754 H 0 0 0 0 0 0 -1.3601 0.2079 -1.4701 H 0 0 0 0 0 0 0.2172 3.2904 1.1362 H 0 0 0 0 0 0 -2.0481 3.9501 1.7289 H 0 0 0 0 0 0 1.6728 1.7862 0.1004 H 0 0 0 0 0 0 3.2719 -0.5718 -1.4045 H 0 0 0 0 0 0 3.4061 0.8235 -2.4739 H 0 0 0 0 0 0 5.0770 3.1122 0.7200 H 0 0 0 0 0 0 4.9485 1.7101 1.7924 H 0 0 0 0 0 0 5.6255 3.6226 2.9201 H 0 0 0 0 0 0 6.8465 4.8470 4.6668 H 0 0 0 0 0 0 10.5873 3.3561 3.1535 H 0 0 0 0 0 0 9.3737 2.1086 1.3774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03484130 > -9.37901 > 0.000125066 > 1 > ZINC03484130-3754 $$$$ ZINC03485392 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.3831 10.0724 1.5569 C 0 0 0 0 0 0 4.7929 11.2905 1.9430 C 0 0 0 0 0 0 4.4845 12.2799 0.9840 C 0 0 0 0 0 0 4.7762 12.0183 -0.3731 C 0 0 0 0 0 0 5.3645 10.8003 -0.7635 C 0 0 0 0 0 0 5.6819 9.8172 0.2028 C 0 0 0 0 0 0 6.2648 8.5589 -0.1068 N 0 0 0 0 0 0 6.8809 8.1387 -1.2271 C 0 0 0 0 0 0 7.0388 8.8222 -2.2351 O 0 0 0 0 0 0 7.4127 6.7027 -1.2134 C 0 0 0 0 0 0 7.4451 6.2049 0.1227 O 0 0 0 0 0 0 7.8734 4.9514 0.3556 C 0 0 0 0 0 0 8.2304 4.1843 -0.5408 O 0 0 0 0 0 0 7.8598 4.5813 1.8069 C 0 0 0 0 0 0 7.4952 5.5481 2.7782 C 0 0 0 0 0 0 7.4675 5.2280 4.1470 C 0 0 0 0 0 0 7.8070 3.9342 4.5748 C 0 0 0 0 0 0 8.1756 2.9622 3.6286 C 0 0 0 0 0 0 8.2055 3.2736 2.2548 C 0 0 0 0 0 0 8.5746 2.2717 1.4019 O 0 0 0 0 0 0 7.0136 6.4294 5.2972 Cl 0 0 0 0 0 0 3.9172 13.4485 1.3636 N 0 0 0 0 0 0 4.1112 14.7262 0.6756 C 0 0 0 0 0 0 2.7745 15.2680 0.1354 C 0 0 0 0 0 0 1.8445 15.3955 1.2074 O 0 0 0 0 0 0 1.5888 14.1419 1.8349 C 0 0 0 0 0 0 2.8952 13.5541 2.4066 C 0 0 0 0 0 0 5.6110 9.3421 2.3192 H 0 0 0 0 0 0 4.5981 11.4644 2.9905 H 0 0 0 0 0 0 4.5332 12.7380 -1.1395 H 0 0 0 0 0 0 5.5521 10.6447 -1.8147 H 0 0 0 0 0 0 6.2732 7.8771 0.6354 H 0 0 0 0 0 0 8.4135 6.6907 -1.6495 H 0 0 0 0 0 0 6.7674 6.0846 -1.8402 H 0 0 0 0 0 0 7.2329 6.5560 2.4964 H 0 0 0 0 0 0 7.7862 3.6875 5.6261 H 0 0 0 0 0 0 8.4384 1.9671 3.9584 H 0 0 0 0 0 0 8.5998 2.5465 0.4910 H 0 0 0 0 0 0 4.5275 15.4405 1.3873 H 0 0 0 0 0 0 4.8439 14.6489 -0.1274 H 0 0 0 0 0 0 2.3727 14.6113 -0.6381 H 0 0 0 0 0 0 2.9231 16.2461 -0.3223 H 0 0 0 0 0 0 1.1379 13.4525 1.1190 H 0 0 0 0 0 0 0.8621 14.2879 2.6342 H 0 0 0 0 0 0 2.6769 12.5837 2.8523 H 0 0 0 0 0 0 3.2702 14.1918 3.2083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03485392 > 13.5636 > 0.000103388 > 1 > ZINC03485392-3755 $$$$ ZINC03485491 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3423 4.1887 9.6733 C 0 0 0 0 0 0 -0.1416 5.1037 8.5423 C 0 0 0 0 0 0 0.4304 6.5280 8.6478 C 0 0 0 0 0 0 -0.0253 7.3702 7.5380 N 0 0 0 0 0 0 -1.1157 8.1710 7.6649 C 0 0 0 0 0 0 -1.7981 8.2382 8.6878 O 0 0 0 0 0 0 -1.4461 9.0055 6.4551 C 0 0 0 0 0 0 -2.5178 9.9252 6.5162 C 0 0 0 0 0 0 -2.8274 10.7362 5.4116 C 0 0 0 0 0 0 -2.0582 10.6365 4.2413 C 0 0 0 0 0 0 -0.9906 9.7216 4.1704 C 0 0 0 0 0 0 -0.6717 8.8752 5.2672 C 0 0 0 0 0 0 0.4421 7.8701 5.2885 C 0 0 0 0 0 0 0.7089 7.2166 6.3786 N 0 0 0 0 0 0 1.2604 7.5608 4.0690 C 0 0 0 0 0 0 1.0177 7.9525 2.9286 O 0 0 0 0 0 0 2.2952 6.7520 4.3711 O 0 0 0 0 0 0 3.1621 6.2696 3.3507 C 0 0 0 0 0 0 4.1228 5.2374 3.9497 C 0 0 0 0 0 0 4.8142 4.5457 3.2061 O 0 0 0 0 0 0 4.1287 5.1269 5.2868 N 0 0 0 0 0 0 4.8741 4.2057 6.0581 C 0 0 0 0 0 0 4.1910 3.4947 7.0651 C 0 0 0 0 0 0 4.8789 2.5688 7.8718 C 0 0 0 0 0 0 6.2598 2.3618 7.6857 C 0 0 0 0 0 0 6.9530 3.0962 6.7031 C 0 0 0 0 0 0 6.2689 4.0256 5.8956 C 0 0 0 0 0 0 6.9710 4.7673 5.0061 F 0 0 0 0 0 0 2.8660 3.7043 7.2582 F 0 0 0 0 0 0 1.4284 4.0910 9.6638 H 0 0 0 0 0 0 0.0466 4.5761 10.6488 H 0 0 0 0 0 0 -0.0806 3.1890 9.5710 H 0 0 0 0 0 0 0.1386 4.6648 7.5837 H 0 0 0 0 0 0 -1.2317 5.1462 8.5555 H 0 0 0 0 0 0 0.1625 6.9689 9.6103 H 0 0 0 0 0 0 1.5208 6.4878 8.6418 H 0 0 0 0 0 0 -3.1042 10.0139 7.4208 H 0 0 0 0 0 0 -3.6471 11.4386 5.4666 H 0 0 0 0 0 0 -2.2852 11.2659 3.3926 H 0 0 0 0 0 0 -0.4360 9.7102 3.2472 H 0 0 0 0 0 0 2.5933 5.7965 2.5479 H 0 0 0 0 0 0 3.7370 7.0900 2.9183 H 0 0 0 0 0 0 3.3840 5.6208 5.7579 H 0 0 0 0 0 0 4.3432 2.0206 8.6331 H 0 0 0 0 0 0 6.7897 1.6513 8.3038 H 0 0 0 0 0 0 8.0164 2.9598 6.5702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03485491 > 36.4775 > 0.000103794 > 1 > ZINC03485491-3756 $$$$ ZINC03486930 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.8827 -3.4152 0.9597 C 0 0 0 0 0 0 7.7194 -3.7625 -0.1187 C 0 0 0 0 0 0 7.1549 -4.2391 -1.3166 C 0 0 0 0 0 0 5.7584 -4.3619 -1.4206 C 0 0 0 0 0 0 4.8858 -4.0170 -0.3473 C 0 0 0 0 0 0 5.4825 -3.5422 0.8441 C 0 0 0 0 0 0 3.5319 -4.2518 -0.7761 C 0 0 0 0 0 0 3.6056 -4.7262 -2.0611 C 0 0 0 0 0 0 4.9362 -4.7893 -2.4422 N 0 0 0 0 0 0 5.2440 -5.1146 -3.3465 H 0 0 0 0 0 0 2.2804 -4.0229 0.0150 C 0 0 0 0 0 0 1.8847 -2.5369 0.0305 C 0 0 0 0 0 0 0.6180 -2.2470 0.8349 C 0 0 0 0 0 0 -0.0529 -3.1355 1.3575 O 0 0 0 0 0 0 0.3449 -0.9386 0.8901 O 0 0 0 0 0 0 -0.8102 -0.4991 1.6034 C 0 0 0 0 0 0 -0.9180 1.0283 1.5492 C 0 0 0 0 0 0 -1.8437 1.5845 2.1340 O 0 0 0 0 0 0 0.0389 1.6744 0.8579 N 0 0 0 0 0 0 0.2203 3.0665 0.6296 C 0 0 0 0 0 0 1.4912 3.4772 0.1460 C 0 0 0 0 0 0 1.7651 4.8372 -0.1236 C 0 0 0 0 0 0 0.7378 5.7675 0.0954 C 0 0 0 0 0 0 -0.5011 5.3814 0.5548 C 0 0 0 0 0 0 -0.8004 4.0367 0.8312 C 0 0 0 0 0 0 -1.2997 6.4707 0.6673 O 0 0 0 0 0 0 -0.5229 7.5703 0.2653 C 0 0 0 0 0 0 0.7558 7.1083 -0.0917 O 0 0 0 0 0 0 -1.0923 8.1773 -0.7729 F 0 0 0 0 0 0 -0.4277 8.4525 1.2568 F 0 0 0 0 0 0 7.3169 -3.0529 1.8813 H 0 0 0 0 0 0 8.7922 -3.6654 -0.0246 H 0 0 0 0 0 0 7.7917 -4.5087 -2.1451 H 0 0 0 0 0 0 4.8499 -3.2785 1.6775 H 0 0 0 0 0 0 2.8125 -5.0251 -2.7334 H 0 0 0 0 0 0 2.4213 -4.3765 1.0376 H 0 0 0 0 0 0 1.4627 -4.6181 -0.3945 H 0 0 0 0 0 0 1.7298 -2.1873 -0.9900 H 0 0 0 0 0 0 2.6986 -1.9447 0.4485 H 0 0 0 0 0 0 -0.7579 -0.8106 2.6484 H 0 0 0 0 0 0 -1.7148 -0.9314 1.1718 H 0 0 0 0 0 0 0.7463 1.0544 0.4904 H 0 0 0 0 0 0 2.2738 2.7501 -0.0181 H 0 0 0 0 0 0 2.7314 5.1545 -0.4873 H 0 0 0 0 0 0 -1.7901 3.7820 1.1790 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 M END > ZINC03486930 > -2.09524 > 0.000111203 > 1 > ZINC03486930-3757 $$$$ ZINC03487829 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7120 -1.8754 0.4490 C 0 0 0 0 0 0 3.6115 -0.6862 -0.3197 O 0 0 0 0 0 0 2.4586 0.0652 -0.2243 C 0 0 0 0 0 0 1.3513 -0.2920 0.5847 C 0 0 0 0 0 0 0.2050 0.5242 0.6321 C 0 0 0 0 0 0 0.1415 1.7164 -0.1167 C 0 0 0 0 0 0 1.2397 2.0697 -0.9352 C 0 0 0 0 0 0 2.3865 1.2537 -0.9846 C 0 0 0 0 0 0 3.7065 1.7223 -1.9957 Cl 0 0 0 0 0 0 -1.0552 2.4784 -0.0319 N 0 0 0 0 0 0 -1.2534 3.7859 -0.2866 C 0 0 0 0 0 0 -0.3599 4.5546 -0.6451 O 0 0 0 0 0 0 -2.6889 4.3191 -0.0970 C 0 0 1 0 0 0 -3.2101 4.1112 -1.0342 H 0 0 0 0 0 0 -3.4028 3.6022 1.0511 C 0 0 0 0 0 0 -3.0505 3.8703 2.3931 C 0 0 0 0 0 0 -3.6898 3.1869 3.4453 C 0 0 0 0 0 0 -4.6861 2.2331 3.1627 C 0 0 0 0 0 0 -5.0458 1.9654 1.8280 C 0 0 0 0 0 0 -4.4064 2.6477 0.7749 C 0 0 0 0 0 0 -2.6153 5.7247 0.1154 O 0 0 0 0 0 0 -3.6538 6.5233 -0.1852 C 0 0 0 0 0 0 -4.7474 6.1178 -0.5792 O 0 0 0 0 0 0 -3.3097 7.9525 0.0008 C 0 0 0 0 0 0 -4.2374 8.9136 -0.1607 C 0 0 0 0 0 0 -3.8961 10.3854 0.0119 C 0 0 0 0 0 0 -2.4246 10.6771 0.3414 C 0 0 0 0 0 0 -2.0360 11.8313 0.4807 O 0 0 0 0 0 0 -1.5884 9.6330 0.4703 N 0 0 0 0 0 0 -2.0001 8.2896 0.3244 N 0 0 0 0 0 0 2.9441 -2.5977 0.1688 H 0 0 0 0 0 0 4.6814 -2.3391 0.2667 H 0 0 0 0 0 0 3.6427 -1.6672 1.5175 H 0 0 0 0 0 0 1.3560 -1.1913 1.1806 H 0 0 0 0 0 0 -0.6229 0.2256 1.2593 H 0 0 0 0 0 0 1.2263 2.9612 -1.5438 H 0 0 0 0 0 0 -1.8583 2.0055 0.3562 H 0 0 0 0 0 0 -2.2881 4.6037 2.6169 H 0 0 0 0 0 0 -3.4194 3.3984 4.4702 H 0 0 0 0 0 0 -5.1815 1.7136 3.9709 H 0 0 0 0 0 0 -5.8196 1.2418 1.6130 H 0 0 0 0 0 0 -4.6993 2.4429 -0.2455 H 0 0 0 0 0 0 -5.2581 8.6681 -0.4191 H 0 0 0 0 0 0 -4.1533 10.9145 -0.9054 H 0 0 0 0 0 0 -4.5167 10.8001 0.8058 H 0 0 0 0 0 0 -0.6126 9.7853 0.6820 H 0 0 0 0 0 0 -1.3031 7.5525 0.3218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03487829 > 13_R_21_11_15_14 > 21.2572 > 7.93079e-05 > 1 > 13_R_21_11_15_14 > 13_R_21_11_15_14 > ZINC03487829-3758 $$$$ ZINC03487831 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2685 0.5665 1.3097 C 0 0 0 0 0 0 -0.2427 1.5479 1.3322 O 0 0 0 0 0 0 -0.5957 2.8625 1.5551 C 0 0 0 0 0 0 -1.9308 3.2991 1.7412 C 0 0 0 0 0 0 -2.2182 4.6595 1.9646 C 0 0 0 0 0 0 -1.1752 5.6132 2.0155 C 0 0 0 0 0 0 0.1518 5.1816 1.8169 C 0 0 0 0 0 0 0.4404 3.8216 1.5935 C 0 0 0 0 0 0 2.0844 3.3432 1.3647 Cl 0 0 0 0 0 0 -1.3900 7.0036 2.2179 N 0 0 0 0 0 0 -2.4312 7.6334 2.7953 C 0 0 0 0 0 0 -3.4087 7.0486 3.2655 O 0 0 0 0 0 0 -2.3584 9.1734 2.8640 C 0 0 2 0 0 0 -2.7596 9.5322 1.9135 H 0 0 0 0 0 0 -0.9155 9.6584 3.0207 C 0 0 0 0 0 0 -0.2389 9.5096 4.2523 C 0 0 0 0 0 0 1.0993 9.9280 4.3825 C 0 0 0 0 0 0 1.7685 10.4995 3.2834 C 0 0 0 0 0 0 1.0982 10.6560 2.0552 C 0 0 0 0 0 0 -0.2400 10.2371 1.9236 C 0 0 0 0 0 0 -3.1869 9.6091 3.9366 O 0 0 0 0 0 0 -3.7291 10.8392 3.9334 C 0 0 0 0 0 0 -3.5052 11.6921 3.0744 O 0 0 0 0 0 0 -4.6432 11.0317 5.0837 C 0 0 0 0 0 0 -5.2250 12.2232 5.3126 C 0 0 0 0 0 0 -6.1770 12.4322 6.4799 C 0 0 0 0 0 0 -6.4415 11.1838 7.3346 C 0 0 0 0 0 0 -7.2103 11.2344 8.2878 O 0 0 0 0 0 0 -5.8066 10.0466 7.0030 N 0 0 0 0 0 0 -4.9103 9.9500 5.9155 N 0 0 0 0 0 0 -0.8238 -0.4133 1.1358 H 0 0 0 0 0 0 -1.9806 0.7520 0.5045 H 0 0 0 0 0 0 -1.7999 0.5223 2.2614 H 0 0 0 0 0 0 -2.7598 2.6093 1.7146 H 0 0 0 0 0 0 -3.2517 4.9482 2.0878 H 0 0 0 0 0 0 0.9694 5.8867 1.8410 H 0 0 0 0 0 0 -0.6207 7.6123 1.9778 H 0 0 0 0 0 0 -0.7473 9.0731 5.1009 H 0 0 0 0 0 0 1.6120 9.8145 5.3273 H 0 0 0 0 0 0 2.7940 10.8255 3.3852 H 0 0 0 0 0 0 1.6098 11.1050 1.2155 H 0 0 0 0 0 0 -0.7477 10.3721 0.9787 H 0 0 0 0 0 0 -5.0327 13.0720 4.6713 H 0 0 0 0 0 0 -5.7768 13.2140 7.1250 H 0 0 0 0 0 0 -7.1306 12.7919 6.0942 H 0 0 0 0 0 0 -5.9573 9.2046 7.5399 H 0 0 0 0 0 0 -4.5462 9.0417 5.6486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03487831 > 13_S_21_11_15_14 > 20.8335 > 5.01832e-05 > 1 > 13_S_21_11_15_14 > 13_S_21_11_15_14 > ZINC03487831-3759 $$$$ ZINC03488874 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.3876 -0.3644 -1.7517 C 0 0 0 0 0 0 -2.7803 0.0374 -1.2940 C 0 0 0 0 0 0 -3.8580 -0.1415 -2.1875 C 0 0 0 0 0 0 -5.1670 0.2083 -1.8103 C 0 0 0 0 0 0 -5.4074 0.7447 -0.5341 C 0 0 0 0 0 0 -4.3397 0.9317 0.3630 C 0 0 0 0 0 0 -3.0189 0.5739 -0.0022 C 0 0 0 0 0 0 -1.9192 0.8022 0.8695 N 0 0 0 0 0 0 -1.9014 0.7852 2.2151 C 0 0 0 0 0 0 -2.8693 0.5000 2.9183 O 0 0 0 0 0 0 -0.5676 1.1305 2.8737 C 0 0 0 0 0 0 -0.1258 2.3751 2.3521 O 0 0 0 0 0 0 1.1605 2.7186 2.4364 C 0 0 0 0 0 0 2.0351 2.0761 3.0138 O 0 0 0 0 0 0 1.4791 3.9734 1.6070 C 0 0 1 0 0 0 0.5155 4.4385 1.3920 H 0 0 0 0 0 0 2.3319 5.0353 2.3554 C 0 0 0 0 0 0 3.8171 4.6579 2.5442 C 0 0 0 0 0 0 2.2190 6.4120 1.6760 C 0 0 0 0 0 0 2.1117 3.6474 0.3238 N 0 0 2 0 0 0 1.1873 2.9239 -0.9275 S 0 0 0 0 0 0 2.0962 2.7516 -2.0667 O 0 0 0 0 0 0 0.4799 1.7661 -0.3595 O 0 0 0 0 0 0 -0.0091 4.1942 -1.3345 C 0 0 0 0 0 0 -1.3842 3.8881 -1.3520 C 0 0 0 0 0 0 -2.3199 4.9024 -1.6377 C 0 0 0 0 0 0 -1.8769 6.2151 -1.9002 C 0 0 0 0 0 0 -0.4997 6.5174 -1.8780 C 0 0 0 0 0 0 0.4379 5.5043 -1.5928 C 0 0 0 0 0 0 -6.4726 -0.0132 -2.9148 Cl 0 0 0 0 0 0 -0.7848 -0.7536 -0.9310 H 0 0 0 0 0 0 -1.4398 -1.1464 -2.5098 H 0 0 0 0 0 0 -0.8719 0.4896 -2.1904 H 0 0 0 0 0 0 -3.6873 -0.5511 -3.1724 H 0 0 0 0 0 0 -6.4113 1.0167 -0.2437 H 0 0 0 0 0 0 -4.5531 1.3608 1.3311 H 0 0 0 0 0 0 -1.0201 0.9783 0.4279 H 0 0 0 0 0 0 0.1373 0.3239 2.6611 H 0 0 0 0 0 0 -0.6840 1.1974 3.9565 H 0 0 0 0 0 0 1.9055 5.1448 3.3546 H 0 0 0 0 0 0 4.3337 4.5549 1.5898 H 0 0 0 0 0 0 4.3416 5.4267 3.1122 H 0 0 0 0 0 0 3.9418 3.7251 3.0927 H 0 0 0 0 0 0 1.1796 6.7307 1.5901 H 0 0 0 0 0 0 2.7476 7.1772 2.2452 H 0 0 0 0 0 0 2.6443 6.3956 0.6720 H 0 0 0 0 0 0 2.9510 3.0916 0.4803 H 0 0 0 0 0 0 -1.7173 2.8816 -1.1488 H 0 0 0 0 0 0 -3.3761 4.6725 -1.6556 H 0 0 0 0 0 0 -2.5959 6.9920 -2.1207 H 0 0 0 0 0 0 -0.1630 7.5242 -2.0806 H 0 0 0 0 0 0 1.4969 5.7181 -1.5698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03488874 > 15_R_20_13_17_16 > -41.1654 > 0.000120957 > 1 > 15_R_20_13_17_16 > 20_R_21_15_47 > 15_R_20_13_17_16 > 20_R_21_15_47 > ZINC03488874-3760 $$$$ ZINC03489499 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.0678 -4.9351 4.2247 C 0 0 0 0 0 0 8.6429 -5.8939 3.1953 C 0 0 0 0 0 0 9.8514 -6.5649 3.4801 C 0 0 0 0 0 0 10.4098 -7.4558 2.5448 C 0 0 0 0 0 0 9.7589 -7.6824 1.3187 C 0 0 0 0 0 0 8.5528 -7.0176 1.0291 C 0 0 0 0 0 0 7.9885 -6.1141 1.9576 C 0 0 0 0 0 0 6.8205 -5.4889 1.7058 N 0 0 0 0 0 0 6.2648 -4.8651 0.6149 C 0 0 0 0 0 0 5.1463 -4.2258 0.8960 N 0 0 0 0 0 0 4.6377 -3.6157 -0.1708 C 0 0 0 0 0 0 5.1224 -3.6089 -1.4087 N 0 0 0 0 0 0 6.2358 -4.3012 -1.4968 C 0 0 0 0 0 0 6.8804 -4.9541 -0.5554 N 0 0 0 0 0 0 6.7935 -4.3455 -2.7339 N 0 0 0 0 0 0 3.3739 -2.8113 0.0583 C 0 0 0 0 0 0 3.8000 -1.1240 0.5870 S 0 0 0 0 0 0 2.3099 -0.1852 0.5059 C 0 0 0 0 0 0 1.0727 -0.7606 0.8616 C 0 0 0 0 0 0 -0.1046 0.0093 0.7950 C 0 0 0 0 0 0 -0.0522 1.3537 0.3799 C 0 0 0 0 0 0 1.1913 1.9283 0.0065 C 0 0 0 0 0 0 2.3673 1.1579 0.0866 C 0 0 0 0 0 0 1.2755 3.2323 -0.4263 O 0 0 0 0 0 0 0.0304 3.8076 -0.8068 C 0 0 0 0 0 0 -1.0285 3.4914 0.2609 C 0 0 0 0 0 0 -1.2182 2.0828 0.3402 O 0 0 0 0 0 0 7.1146 -5.3076 4.5998 H 0 0 0 0 0 0 8.7396 -4.8116 5.0742 H 0 0 0 0 0 0 7.9078 -3.9519 3.7806 H 0 0 0 0 0 0 10.3587 -6.3991 4.4191 H 0 0 0 0 0 0 11.3358 -7.9658 2.7681 H 0 0 0 0 0 0 10.1812 -8.3669 0.5981 H 0 0 0 0 0 0 8.0630 -7.2085 0.0853 H 0 0 0 0 0 0 6.3143 -5.2375 2.5359 H 0 0 0 0 0 0 7.7573 -4.6320 -2.7683 H 0 0 0 0 0 0 6.4795 -3.6448 -3.3833 H 0 0 0 0 0 0 2.7588 -3.2964 0.8159 H 0 0 0 0 0 0 2.7893 -2.7680 -0.8613 H 0 0 0 0 0 0 1.0146 -1.7831 1.2009 H 0 0 0 0 0 0 -1.0523 -0.4262 1.0750 H 0 0 0 0 0 0 3.3147 1.5983 -0.1865 H 0 0 0 0 0 0 0.1565 4.8854 -0.9102 H 0 0 0 0 0 0 -0.2737 3.4224 -1.7812 H 0 0 0 0 0 0 -0.7260 3.8803 1.2343 H 0 0 0 0 0 0 -1.9781 3.9618 0.0057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03489499 > -198.332 > 0.000132575 > 1 > ZINC03489499-3761 $$$$ ZINC03489872 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 9.8887 6.4485 -2.1868 C 0 0 0 0 0 0 8.5462 5.7434 -2.0506 C 0 0 0 0 0 0 7.7098 5.8704 -2.9403 O 0 0 0 0 0 0 8.3843 5.0037 -0.9399 N 0 0 0 0 0 0 7.2617 4.2370 -0.5223 C 0 0 0 0 0 0 7.4747 3.2774 0.4888 C 0 0 0 0 0 0 6.4116 2.4892 0.9688 C 0 0 0 0 0 0 5.1055 2.6584 0.4518 C 0 0 0 0 0 0 4.8918 3.6193 -0.5578 C 0 0 0 0 0 0 5.9549 4.4073 -1.0375 C 0 0 0 0 0 0 3.9813 1.8962 0.8693 N 0 0 0 0 0 0 3.8159 1.1149 1.9524 C 0 0 0 0 0 0 4.6736 0.9188 2.8098 O 0 0 0 0 0 0 2.4518 0.4359 2.0948 C 0 0 0 0 0 0 1.4755 1.1429 1.3342 O 0 0 0 0 0 0 0.2139 0.6851 1.2907 C 0 0 0 0 0 0 -0.1537 -0.3453 1.8548 O 0 0 0 0 0 0 -0.6892 1.5478 0.4764 C 0 0 0 0 0 0 -0.2519 2.7663 -0.0901 C 0 0 0 0 0 0 -1.1329 3.5533 -0.8542 C 0 0 0 0 0 0 -2.4716 3.1421 -1.0693 C 0 0 0 0 0 0 -2.9191 1.9264 -0.5035 C 0 0 0 0 0 0 -2.0244 1.1401 0.2650 C 0 0 0 0 0 0 -4.2318 1.5734 -0.7421 O 0 0 0 0 0 0 -4.7237 0.3658 -0.1806 C 0 0 0 0 0 0 -3.3939 3.8575 -1.8066 O 0 0 0 0 0 0 -3.0676 5.0358 -2.3977 C 0 0 0 0 0 0 -2.6962 5.9682 -1.4848 F 0 0 0 0 0 0 -2.0733 4.8812 -3.3077 F 0 0 0 0 0 0 10.7003 5.7225 -2.2322 H 0 0 0 0 0 0 9.9135 7.0420 -3.1014 H 0 0 0 0 0 0 10.0583 7.1185 -1.3440 H 0 0 0 0 0 0 9.1903 4.9526 -0.3386 H 0 0 0 0 0 0 8.4600 3.1263 0.9045 H 0 0 0 0 0 0 6.6289 1.7566 1.7310 H 0 0 0 0 0 0 3.9071 3.7713 -0.9746 H 0 0 0 0 0 0 5.7397 5.1420 -1.7987 H 0 0 0 0 0 0 3.1501 1.9826 0.3050 H 0 0 0 0 0 0 2.1702 0.4148 3.1493 H 0 0 0 0 0 0 2.5390 -0.5965 1.7512 H 0 0 0 0 0 0 0.7582 3.1192 0.0558 H 0 0 0 0 0 0 -0.7569 4.4769 -1.2671 H 0 0 0 0 0 0 -2.3474 0.2085 0.7048 H 0 0 0 0 0 0 -5.7704 0.2418 -0.4581 H 0 0 0 0 0 0 -4.1789 -0.5008 -0.5575 H 0 0 0 0 0 0 -4.6721 0.3818 0.9089 H 0 0 0 0 0 0 -3.9423 5.4161 -2.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 M END > ZINC03489872 > -15.5829 > 0.000104531 > 1 > ZINC03489872-3762 $$$$ ZINC03490799 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.7306 -4.6224 1.1868 C 0 0 0 0 0 0 3.2621 -4.3512 0.8098 C 0 0 1 0 0 0 2.6216 -4.9619 1.4468 H 0 0 0 0 0 0 2.8723 -2.9025 1.1498 C 0 0 0 0 0 0 3.0719 -2.4805 2.2865 O 0 0 0 0 0 0 2.3136 -2.1831 0.1607 N 0 0 0 0 0 0 1.8438 -0.8415 0.1498 C 0 0 0 0 0 0 2.1486 0.1123 1.1494 C 0 0 0 0 0 0 1.6527 1.4271 1.0531 C 0 0 0 0 0 0 0.8487 1.8203 -0.0397 C 0 0 0 0 0 0 0.5530 0.8671 -1.0423 C 0 0 0 0 0 0 1.0495 -0.4479 -0.9472 C 0 0 0 0 0 0 0.3429 3.2222 -0.1045 C 0 0 0 0 0 0 0.6004 4.0776 0.7406 O 0 0 0 0 0 0 -0.5411 3.6052 -1.2863 C 0 0 0 0 0 0 2.9384 -4.8112 -0.9365 S 0 0 0 0 0 0 2.9675 -6.5715 -0.8219 C 0 0 0 0 0 0 2.7364 -7.2737 0.2941 N 0 0 0 0 0 0 2.8223 -8.6423 0.0822 N 0 0 0 0 0 0 3.1050 -8.9310 -1.1900 C 0 0 0 0 0 0 3.2933 -7.5458 -2.2497 S 0 0 0 0 0 0 3.2445 -10.2202 -1.6711 N 0 0 0 0 0 0 3.1502 -11.5074 -1.0172 C 0 0 0 0 0 0 3.3604 -12.6421 -1.9947 C 0 0 0 0 0 0 2.3188 -13.0224 -2.8657 C 0 0 0 0 0 0 2.5161 -14.0678 -3.7891 C 0 0 0 0 0 0 3.7569 -14.7319 -3.8462 C 0 0 0 0 0 0 4.8008 -14.3494 -2.9813 C 0 0 0 0 0 0 4.6036 -13.3041 -2.0576 C 0 0 0 0 0 0 4.9859 -5.6754 1.0727 H 0 0 0 0 0 0 5.4121 -4.0418 0.5646 H 0 0 0 0 0 0 4.9287 -4.3586 2.2269 H 0 0 0 0 0 0 2.1941 -2.7082 -0.6933 H 0 0 0 0 0 0 2.7668 -0.1341 1.9995 H 0 0 0 0 0 0 1.8971 2.1384 1.8304 H 0 0 0 0 0 0 -0.0548 1.1247 -1.8967 H 0 0 0 0 0 0 0.8080 -1.1554 -1.7273 H 0 0 0 0 0 0 -1.4350 2.9828 -1.3091 H 0 0 0 0 0 0 -0.8502 4.6467 -1.1995 H 0 0 0 0 0 0 0.0036 3.4855 -2.2221 H 0 0 0 0 0 0 3.4693 -10.2955 -2.6520 H 0 0 0 0 0 0 3.8875 -11.5614 -0.2147 H 0 0 0 0 0 0 2.1692 -11.6058 -0.5495 H 0 0 0 0 0 0 1.3669 -12.5124 -2.8244 H 0 0 0 0 0 0 1.7156 -14.3605 -4.4531 H 0 0 0 0 0 0 3.9083 -15.5345 -4.5537 H 0 0 0 0 0 0 5.7532 -14.8577 -3.0263 H 0 0 0 0 0 0 5.4087 -13.0113 -1.3989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03490799 > 2_S_16_4_1_3 > -9.04986 > 7.11882e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03490799-3763 $$$$ ZINC03490801 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.8331 -1.6365 -3.1034 C 0 0 0 0 0 0 10.7262 -2.9365 -2.2844 C 0 0 2 0 0 0 10.7294 -2.6805 -1.2245 H 0 0 0 0 0 0 11.9831 -3.8031 -2.4736 C 0 0 0 0 0 0 13.0888 -3.3038 -2.2780 O 0 0 0 0 0 0 11.7817 -5.0823 -2.8355 N 0 0 0 0 0 0 12.7134 -6.1273 -3.0813 C 0 0 0 0 0 0 12.2004 -7.4383 -3.1673 C 0 0 0 0 0 0 13.0534 -8.5305 -3.4212 C 0 0 0 0 0 0 14.4421 -8.3300 -3.6015 C 0 0 0 0 0 0 14.9525 -7.0151 -3.5255 C 0 0 0 0 0 0 14.1005 -5.9228 -3.2707 C 0 0 0 0 0 0 15.3777 -9.4598 -3.8729 C 0 0 0 0 0 0 16.5851 -9.3139 -4.0548 O 0 0 0 0 0 0 14.7956 -10.8682 -3.9250 C 0 0 0 0 0 0 9.1605 -3.8178 -2.6557 S 0 0 0 0 0 0 7.9960 -2.7741 -1.8388 C 0 0 0 0 0 0 8.2817 -1.9493 -0.8240 N 0 0 0 0 0 0 7.1652 -1.2560 -0.3788 N 0 0 0 0 0 0 6.0690 -1.5873 -1.0646 C 0 0 0 0 0 0 6.3056 -2.7844 -2.3249 S 0 0 0 0 0 0 4.8198 -1.0452 -0.8224 N 0 0 0 0 0 0 4.3682 -0.0556 0.1315 C 0 0 0 0 0 0 2.8795 0.1852 0.0174 C 0 0 0 0 0 0 1.9725 -0.7434 0.5680 C 0 0 0 0 0 0 0.5849 -0.5313 0.4494 C 0 0 0 0 0 0 0.1017 0.6075 -0.2242 C 0 0 0 0 0 0 1.0061 1.5331 -0.7805 C 0 0 0 0 0 0 2.3938 1.3213 -0.6617 C 0 0 0 0 0 0 11.7586 -1.1027 -2.8818 H 0 0 0 0 0 0 10.8200 -1.8417 -4.1741 H 0 0 0 0 0 0 10.0129 -0.9545 -2.8818 H 0 0 0 0 0 0 10.8044 -5.3239 -2.9126 H 0 0 0 0 0 0 11.1439 -7.6203 -3.0335 H 0 0 0 0 0 0 12.6196 -9.5177 -3.4744 H 0 0 0 0 0 0 16.0098 -6.8348 -3.6647 H 0 0 0 0 0 0 14.5393 -4.9372 -3.2327 H 0 0 0 0 0 0 14.0610 -10.9458 -4.7257 H 0 0 0 0 0 0 15.5875 -11.5928 -4.1139 H 0 0 0 0 0 0 14.3209 -11.1179 -2.9768 H 0 0 0 0 0 0 4.0790 -1.3768 -1.4220 H 0 0 0 0 0 0 4.9127 0.8765 -0.0276 H 0 0 0 0 0 0 4.6071 -0.3903 1.1423 H 0 0 0 0 0 0 2.3417 -1.6186 1.0834 H 0 0 0 0 0 0 -0.1087 -1.2418 0.8754 H 0 0 0 0 0 0 -0.9626 0.7709 -0.3145 H 0 0 0 0 0 0 0.6354 2.4057 -1.2986 H 0 0 0 0 0 0 3.0838 2.0319 -1.0937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03490801 > 2_R_16_4_1_3 > -9.05052 > 0.000110542 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03490801-3764 $$$$ ZINC03490845 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.5993 3.9604 1.7480 C 0 0 0 0 0 0 1.1105 2.6299 1.1633 C 0 0 1 0 0 0 2.0053 2.3309 1.7098 H 0 0 0 0 0 0 0.1052 1.4940 1.4228 C 0 0 0 0 0 0 -0.3654 1.3529 2.5494 O 0 0 0 0 0 0 -0.2052 0.7155 0.3713 N 0 0 0 0 0 0 -1.0866 -0.3965 0.2809 C 0 0 0 0 0 0 -1.5529 -1.1271 1.4123 C 0 0 0 0 0 0 -2.4162 -2.2353 1.2550 C 0 0 0 0 0 0 -2.7921 -2.5955 -0.0472 C 0 0 0 0 0 0 -2.3381 -1.9006 -1.1474 C 0 0 0 0 0 0 -1.4802 -0.7969 -1.0200 C 0 0 0 0 0 0 -2.8452 -2.4558 -2.2774 O 0 0 0 0 0 0 -3.6433 -3.5309 -1.8514 C 0 0 0 0 0 0 -3.5987 -3.6093 -0.4498 O 0 0 0 0 0 0 1.5557 2.8247 -0.6057 S 0 0 0 0 0 0 3.0539 3.7467 -0.4690 C 0 0 0 0 0 0 3.8337 3.7918 0.6183 N 0 0 0 0 0 0 4.9497 4.5953 0.4328 N 0 0 0 0 0 0 4.9831 5.1233 -0.7926 C 0 0 0 0 0 0 3.6436 4.6832 -1.8362 S 0 0 0 0 0 0 5.9892 5.9605 -1.2397 N 0 0 0 0 0 0 7.1748 6.4743 -0.5887 C 0 0 0 0 0 0 7.9867 7.3445 -1.5219 C 0 0 0 0 0 0 8.7892 6.7505 -2.5176 C 0 0 0 0 0 0 9.5342 7.5578 -3.3994 C 0 0 0 0 0 0 9.4748 8.9609 -3.2900 C 0 0 0 0 0 0 8.6690 9.5564 -2.2999 C 0 0 0 0 0 0 7.9239 8.7492 -1.4178 C 0 0 0 0 0 0 1.3484 4.7475 1.6689 H 0 0 0 0 0 0 -0.2996 4.2990 1.2322 H 0 0 0 0 0 0 0.3538 3.8612 2.8065 H 0 0 0 0 0 0 0.2258 1.0197 -0.4901 H 0 0 0 0 0 0 -1.2558 -0.8607 2.4153 H 0 0 0 0 0 0 -2.7737 -2.7902 2.1094 H 0 0 0 0 0 0 -1.1428 -0.2743 -1.9025 H 0 0 0 0 0 0 -3.2671 -4.4598 -2.2818 H 0 0 0 0 0 0 -4.6727 -3.3739 -2.1759 H 0 0 0 0 0 0 5.8854 6.2970 -2.1854 H 0 0 0 0 0 0 6.8850 7.0414 0.2973 H 0 0 0 0 0 0 7.7879 5.6410 -0.2416 H 0 0 0 0 0 0 8.8343 5.6743 -2.6040 H 0 0 0 0 0 0 10.1516 7.1009 -4.1593 H 0 0 0 0 0 0 10.0468 9.5803 -3.9656 H 0 0 0 0 0 0 8.6220 10.6326 -2.2171 H 0 0 0 0 0 0 7.3039 9.2106 -0.6626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03490845 > 2_S_16_4_1_3 > -2.00582 > 0.000119226 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03490845-3765 $$$$ ZINC03490846 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.9190 -3.7147 5.5122 C 0 0 0 0 0 0 6.1075 -2.3498 4.8230 C 0 0 2 0 0 0 6.4193 -1.6219 5.5725 H 0 0 0 0 0 0 4.7652 -1.8094 4.2989 C 0 0 0 0 0 0 3.7821 -1.8230 5.0365 O 0 0 0 0 0 0 4.7548 -1.3531 3.0343 N 0 0 0 0 0 0 3.6930 -0.8016 2.2661 C 0 0 0 0 0 0 2.4882 -0.2956 2.8351 C 0 0 0 0 0 0 1.4754 0.2561 2.0178 C 0 0 0 0 0 0 1.6972 0.2955 0.6336 C 0 0 0 0 0 0 2.8632 -0.1827 0.0759 C 0 0 0 0 0 0 3.8851 -0.7352 0.8638 C 0 0 0 0 0 0 2.8229 -0.0213 -1.2712 O 0 0 0 0 0 0 1.5821 0.5764 -1.5488 C 0 0 0 0 0 0 0.8867 0.7725 -0.3443 O 0 0 0 0 0 0 7.4119 -2.4448 3.5365 S 0 0 0 0 0 0 8.8599 -2.5332 4.5408 C 0 0 0 0 0 0 8.9415 -2.1214 5.8120 N 0 0 0 0 0 0 10.2078 -2.3115 6.3467 N 0 0 0 0 0 0 11.0459 -2.8507 5.4587 C 0 0 0 0 0 0 10.3565 -3.1787 3.8794 S 0 0 0 0 0 0 12.3697 -3.1428 5.7327 N 0 0 0 0 0 0 13.1682 -2.9638 6.9259 C 0 0 0 0 0 0 14.5783 -3.4752 6.7315 C 0 0 0 0 0 0 14.8335 -4.8616 6.7583 C 0 0 0 0 0 0 16.1426 -5.3431 6.5614 C 0 0 0 0 0 0 17.1984 -4.4391 6.3330 C 0 0 0 0 0 0 16.9446 -3.0540 6.2999 C 0 0 0 0 0 0 15.6354 -2.5723 6.4969 C 0 0 0 0 0 0 5.1616 -3.6632 6.2958 H 0 0 0 0 0 0 5.6035 -4.4768 4.7993 H 0 0 0 0 0 0 6.8398 -4.0566 5.9836 H 0 0 0 0 0 0 5.6360 -1.4812 2.5575 H 0 0 0 0 0 0 2.3191 -0.3126 3.9012 H 0 0 0 0 0 0 0.5602 0.6385 2.4443 H 0 0 0 0 0 0 4.7864 -1.1008 0.3953 H 0 0 0 0 0 0 1.0010 -0.0734 -2.2043 H 0 0 0 0 0 0 1.7396 1.5371 -2.0406 H 0 0 0 0 0 0 12.8944 -3.5376 4.9665 H 0 0 0 0 0 0 13.1855 -1.9066 7.1953 H 0 0 0 0 0 0 12.7005 -3.4924 7.7581 H 0 0 0 0 0 0 14.0242 -5.5565 6.9315 H 0 0 0 0 0 0 16.3370 -6.4057 6.5861 H 0 0 0 0 0 0 18.2028 -4.8081 6.1829 H 0 0 0 0 0 0 17.7541 -2.3606 6.1230 H 0 0 0 0 0 0 15.4449 -1.5090 6.4664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03490846 > 2_R_16_4_1_3 > -2.00632 > 0.00010195 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03490846-3766 $$$$ ZINC03493359 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.5790 5.3346 1.9133 C 0 0 0 0 0 0 -0.5955 6.7469 1.3099 C 0 0 0 0 0 0 -1.6595 6.9496 0.2113 C 0 0 1 0 0 0 -1.5780 6.1261 -0.4983 H 0 0 0 0 0 0 -3.0944 6.8489 0.7657 C 0 0 0 0 0 0 -1.3943 8.2513 -0.5606 C 0 0 0 0 0 0 -2.0255 9.4524 -0.1586 C 0 0 0 0 0 0 -1.8045 10.6539 -0.8552 C 0 0 0 0 0 0 -0.9373 10.6742 -1.9597 C 0 0 0 0 0 0 -0.2859 9.4952 -2.3621 C 0 0 0 0 0 0 -0.5064 8.2779 -1.6730 C 0 0 0 0 0 0 0.1807 7.0816 -2.0172 N 0 0 0 0 0 0 0.7906 6.7123 -3.1561 C 0 0 0 0 0 0 0.8622 7.4028 -4.1687 O 0 0 0 0 0 0 1.4142 5.3151 -3.1617 C 0 0 0 0 0 0 1.2864 4.4230 -1.5701 S 0 0 0 0 0 0 2.0593 2.9006 -2.0285 C 0 0 0 0 0 0 2.5421 2.6076 -3.2303 N 0 0 0 0 0 0 2.9871 1.2987 -3.1144 N 0 0 0 0 0 0 2.7811 0.8296 -1.9175 N 0 0 0 0 0 0 2.2192 1.8410 -1.2194 N 0 0 0 0 0 0 1.7953 1.7699 0.1279 C 0 0 0 0 0 0 2.2574 2.7003 1.0867 C 0 0 0 0 0 0 1.8240 2.6120 2.4244 C 0 0 0 0 0 0 0.9345 1.5919 2.8119 C 0 0 0 0 0 0 0.4867 0.6513 1.8646 C 0 0 0 0 0 0 0.9206 0.7357 0.5265 C 0 0 0 0 0 0 0.3958 1.4949 4.4461 Cl 0 0 0 0 0 0 -1.5043 5.1115 2.4444 H 0 0 0 0 0 0 -0.4399 4.5736 1.1451 H 0 0 0 0 0 0 0.2358 5.2331 2.6304 H 0 0 0 0 0 0 0.3928 6.9384 0.8898 H 0 0 0 0 0 0 -0.7294 7.4895 2.0979 H 0 0 0 0 0 0 -3.8291 7.0459 -0.0159 H 0 0 0 0 0 0 -3.3007 5.8504 1.1503 H 0 0 0 0 0 0 -3.2727 7.5480 1.5823 H 0 0 0 0 0 0 -2.6892 9.4732 0.6916 H 0 0 0 0 0 0 -2.2982 11.5617 -0.5393 H 0 0 0 0 0 0 -0.7608 11.5959 -2.4947 H 0 0 0 0 0 0 0.3939 9.5535 -3.1988 H 0 0 0 0 0 0 0.1786 6.3604 -1.3117 H 0 0 0 0 0 0 2.4645 5.4080 -3.4403 H 0 0 0 0 0 0 0.9270 4.7312 -3.9435 H 0 0 0 0 0 0 2.9442 3.4844 0.8016 H 0 0 0 0 0 0 2.1721 3.3268 3.1560 H 0 0 0 0 0 0 -0.1889 -0.1359 2.1669 H 0 0 0 0 0 0 0.5781 0.0084 -0.1963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03493359 > 3_R_6_2_5_4 > 11.728 > 9.70986e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03493359-3767 $$$$ ZINC03494346 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.0586 7.2026 10.8430 C 0 0 0 0 0 0 -6.4058 7.1839 12.2261 C 0 0 0 0 0 0 -5.0664 6.7288 12.3682 C 0 0 0 0 0 0 -4.4510 6.7479 13.6419 C 0 0 0 0 0 0 -5.1446 7.2290 14.7634 C 0 0 0 0 0 0 -6.4705 7.6708 14.6273 C 0 0 0 0 0 0 -7.1194 7.6390 13.3740 C 0 0 0 0 0 0 -8.5277 8.0768 13.3120 N 0 3 0 0 0 0 -8.8402 9.0756 13.9516 O 0 0 0 0 0 0 -9.3211 7.4057 12.6597 O 0 5 0 0 0 0 -4.3948 6.2111 11.2253 N 0 0 0 0 0 0 -3.0795 6.1502 10.9539 C 0 0 0 0 0 0 -2.1954 6.5442 11.7098 O 0 0 0 0 0 0 -2.6902 5.5517 9.6017 C 0 0 0 0 0 0 -4.0785 5.3524 8.4281 S 0 0 0 0 0 0 -3.1976 4.6828 7.0555 C 0 0 0 0 0 0 -1.8952 4.3774 7.0580 N 0 0 0 0 0 0 -1.4749 3.8644 5.8396 N 0 0 0 0 0 0 -2.4714 3.7973 4.9507 C 0 0 0 0 0 0 -4.0269 4.3592 5.5395 S 0 0 0 0 0 0 -2.3534 3.3278 3.6501 N 0 0 0 0 0 0 -1.4025 2.7096 2.9279 C 0 0 0 0 0 0 -0.0257 2.8595 3.2014 C 0 0 0 0 0 0 0.9287 2.1949 2.4099 C 0 0 0 0 0 0 0.5111 1.3835 1.3395 C 0 0 0 0 0 0 -0.8609 1.2394 1.0570 C 0 0 0 0 0 0 -1.8313 1.9046 1.8480 C 0 0 0 0 0 0 -3.1941 1.8216 1.6311 O 0 0 0 0 0 0 -3.6534 1.0044 0.5647 C 0 0 0 0 0 0 -7.6103 6.2775 10.6732 H 0 0 0 0 0 0 -7.7521 8.0372 10.7406 H 0 0 0 0 0 0 -6.3351 7.3260 10.0378 H 0 0 0 0 0 0 -3.4414 6.3900 13.7829 H 0 0 0 0 0 0 -4.6614 7.2468 15.7297 H 0 0 0 0 0 0 -7.0058 8.0269 15.4962 H 0 0 0 0 0 0 -4.9795 5.9154 10.4572 H 0 0 0 0 0 0 -2.2253 4.5818 9.7823 H 0 0 0 0 0 0 -1.9299 6.1917 9.1520 H 0 0 0 0 0 0 -3.2439 3.2200 3.1841 H 0 0 0 0 0 0 0.3141 3.4846 4.0134 H 0 0 0 0 0 0 1.9808 2.3111 2.6259 H 0 0 0 0 0 0 1.2446 0.8735 0.7318 H 0 0 0 0 0 0 -1.1422 0.6130 0.2252 H 0 0 0 0 0 0 -4.7424 1.0362 0.5301 H 0 0 0 0 0 0 -3.3591 -0.0367 0.7044 H 0 0 0 0 0 0 -3.2832 1.3596 -0.3980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03494346 > -2.75346 > 0.000149669 > 1 > ZINC03494346-3768 $$$$ ZINC03494495 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9761 1.6500 2.2565 C 0 0 0 0 0 0 0.0882 2.6368 2.7608 O 0 0 0 0 0 0 -0.7326 3.2940 1.8633 C 0 0 0 0 0 0 -0.7207 3.0660 0.4643 C 0 0 0 0 0 0 -1.5848 3.7856 -0.3835 C 0 0 0 0 0 0 -2.4651 4.7417 0.1546 C 0 0 0 0 0 0 -2.4851 4.9760 1.5416 C 0 0 0 0 0 0 -1.6279 4.2493 2.3958 C 0 0 0 0 0 0 -1.6046 4.4403 3.7265 N 0 0 0 0 0 0 -2.5207 4.8403 4.6887 C 0 0 0 0 0 0 -3.7346 5.3401 4.4359 N 0 0 0 0 0 0 -4.4239 5.6512 5.5990 N 0 0 0 0 0 0 -3.7121 5.3719 6.6968 C 0 0 0 0 0 0 -2.1131 4.7091 6.3910 S 0 0 0 0 0 0 -4.2643 5.6503 8.3465 S 0 0 0 0 0 0 -6.0623 5.6784 8.0509 C 0 0 0 0 0 0 -6.8913 5.7855 9.3272 C 0 0 0 0 0 0 -7.9020 5.0963 9.4325 O 0 0 0 0 0 0 -6.4378 6.6607 10.2384 N 0 0 0 0 0 0 -6.9371 6.9629 11.4466 C 0 0 0 0 0 0 -7.9075 6.4369 11.9888 O 0 0 0 0 0 0 -6.1312 7.9939 12.1852 C 0 0 0 0 0 0 -5.5631 9.1015 11.5101 C 0 0 0 0 0 0 -4.8162 10.0615 12.2216 C 0 0 0 0 0 0 -4.6390 9.9287 13.6119 C 0 0 0 0 0 0 -5.2167 8.8409 14.2935 C 0 0 0 0 0 0 -5.9642 7.8813 13.5830 C 0 0 0 0 0 0 1.5398 1.2168 3.0827 H 0 0 0 0 0 0 1.6949 2.0801 1.5577 H 0 0 0 0 0 0 0.4350 0.8392 1.7667 H 0 0 0 0 0 0 -0.0566 2.3449 0.0144 H 0 0 0 0 0 0 -1.5699 3.6060 -1.4489 H 0 0 0 0 0 0 -3.1259 5.2981 -0.4942 H 0 0 0 0 0 0 -3.1618 5.7191 1.9360 H 0 0 0 0 0 0 -0.8101 3.9480 4.1118 H 0 0 0 0 0 0 -6.3177 6.5132 7.3975 H 0 0 0 0 0 0 -6.3473 4.7659 7.5245 H 0 0 0 0 0 0 -5.5891 7.1405 10.0023 H 0 0 0 0 0 0 -5.7091 9.2381 10.4484 H 0 0 0 0 0 0 -4.3865 10.9072 11.7037 H 0 0 0 0 0 0 -4.0701 10.6672 14.1584 H 0 0 0 0 0 0 -5.0923 8.7440 15.3626 H 0 0 0 0 0 0 -6.4137 7.0517 14.1124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03494495 > -29.3564 > 0.000118004 > 1 > ZINC03494495-3769 $$$$ ZINC03494504 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3765 0.4477 0.8860 C 0 0 0 0 0 0 6.3265 -0.5035 0.2809 C 0 0 1 0 0 0 6.3855 -1.4610 0.7989 H 0 0 0 0 0 0 4.9002 -0.0007 0.5660 C 0 0 0 0 0 0 4.6051 0.3565 1.7046 O 0 0 0 0 0 0 4.0528 0.0202 -0.4777 N 0 0 0 0 0 0 2.6913 0.4217 -0.5492 C 0 0 0 0 0 0 1.8564 0.5889 0.5826 C 0 0 0 0 0 0 0.5112 0.9747 0.4231 C 0 0 0 0 0 0 -0.0156 1.1912 -0.8639 C 0 0 0 0 0 0 0.8049 1.0178 -1.9939 C 0 0 0 0 0 0 2.1502 0.6320 -1.8361 C 0 0 0 0 0 0 6.6600 -0.7924 -1.4999 S 0 0 0 0 0 0 8.0757 -1.8411 -1.4029 C 0 0 0 0 0 0 8.4096 -2.5865 -0.3434 N 0 0 0 0 0 0 9.5726 -3.3115 -0.5572 N 0 0 0 0 0 0 10.0780 -3.1036 -1.7772 C 0 0 0 0 0 0 9.1641 -1.9862 -2.7758 S 0 0 0 0 0 0 11.2317 -3.6919 -2.2764 N 0 0 0 0 0 0 12.2262 -4.4454 -1.7755 C 0 0 0 0 0 0 12.0456 -5.2966 -0.6640 C 0 0 0 0 0 0 13.1187 -6.0691 -0.1835 C 0 0 0 0 0 0 14.3734 -5.9981 -0.8153 C 0 0 0 0 0 0 14.5550 -5.1579 -1.9307 C 0 0 0 0 0 0 13.4807 -4.3751 -2.4233 C 0 0 0 0 0 0 13.5750 -3.5336 -3.5160 O 0 0 0 0 0 0 14.8299 -3.4264 -4.1717 C 0 0 0 0 0 0 8.3848 0.0471 0.7871 H 0 0 0 0 0 0 7.3530 1.4229 0.3991 H 0 0 0 0 0 0 7.2017 0.6072 1.9511 H 0 0 0 0 0 0 4.4868 -0.2509 -1.3481 H 0 0 0 0 0 0 2.2210 0.4211 1.5847 H 0 0 0 0 0 0 -0.1164 1.1020 1.2931 H 0 0 0 0 0 0 -1.0480 1.4872 -0.9831 H 0 0 0 0 0 0 0.4021 1.1809 -2.9829 H 0 0 0 0 0 0 2.7640 0.5043 -2.7158 H 0 0 0 0 0 0 11.5278 -3.2982 -3.1590 H 0 0 0 0 0 0 11.0878 -5.3704 -0.1712 H 0 0 0 0 0 0 12.9752 -6.7163 0.6696 H 0 0 0 0 0 0 15.1972 -6.5918 -0.4459 H 0 0 0 0 0 0 15.5299 -5.1340 -2.3915 H 0 0 0 0 0 0 15.6012 -3.0505 -3.4981 H 0 0 0 0 0 0 15.1463 -4.3845 -4.5864 H 0 0 0 0 0 0 14.7447 -2.7222 -4.9992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03494504 > 2_S_13_4_1_3 > -11.823 > 0.000129974 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03494504-3770 $$$$ ZINC03494507 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5079 4.6567 9.5602 C 0 0 0 0 0 0 -3.6803 5.5942 9.2134 C 0 0 2 0 0 0 -3.2831 6.4754 8.7090 H 0 0 0 0 0 0 -4.3381 6.1471 10.4901 C 0 0 0 0 0 0 -3.6271 6.5999 11.3849 O 0 0 0 0 0 0 -5.6803 6.0908 10.5448 N 0 0 0 0 0 0 -6.5775 6.5095 11.5646 C 0 0 0 0 0 0 -7.9065 6.0400 11.4835 C 0 0 0 0 0 0 -8.8611 6.4203 12.4466 C 0 0 0 0 0 0 -8.4965 7.2809 13.4986 C 0 0 0 0 0 0 -7.1769 7.7628 13.5830 C 0 0 0 0 0 0 -6.2210 7.3833 12.6206 C 0 0 0 0 0 0 -4.8614 4.7667 8.0793 S 0 0 0 0 0 0 -3.9380 4.7813 6.5759 C 0 0 0 0 0 0 -2.9388 5.6254 6.2950 N 0 0 0 0 0 0 -2.4016 5.4024 5.0358 N 0 0 0 0 0 0 -3.0185 4.4045 4.3951 C 0 0 0 0 0 0 -4.3205 3.6425 5.2923 S 0 0 0 0 0 0 -2.7023 3.9554 3.1205 N 0 0 0 0 0 0 -1.7191 4.1837 2.2321 C 0 0 0 0 0 0 -1.0090 5.4028 2.1847 C 0 0 0 0 0 0 0.0071 5.5923 1.2304 C 0 0 0 0 0 0 0.3127 4.5672 0.3171 C 0 0 0 0 0 0 -0.4002 3.3534 0.3544 C 0 0 0 0 0 0 -1.4260 3.1516 1.3118 C 0 0 0 0 0 0 -2.1764 1.9946 1.4083 O 0 0 0 0 0 0 -1.8876 0.9329 0.5108 C 0 0 0 0 0 0 -1.7865 5.1477 10.2151 H 0 0 0 0 0 0 -2.8578 3.7590 10.0703 H 0 0 0 0 0 0 -1.9654 4.3461 8.6679 H 0 0 0 0 0 0 -6.0923 5.6311 9.7459 H 0 0 0 0 0 0 -8.2058 5.3784 10.6837 H 0 0 0 0 0 0 -9.8741 6.0514 12.3782 H 0 0 0 0 0 0 -9.2277 7.5737 14.2385 H 0 0 0 0 0 0 -6.8939 8.4276 14.3861 H 0 0 0 0 0 0 -5.2222 7.7826 12.7122 H 0 0 0 0 0 0 -3.1819 3.1016 2.8703 H 0 0 0 0 0 0 -1.2351 6.2039 2.8723 H 0 0 0 0 0 0 0.5493 6.5263 1.2011 H 0 0 0 0 0 0 1.0932 4.7134 -0.4158 H 0 0 0 0 0 0 -0.1408 2.5929 -0.3652 H 0 0 0 0 0 0 -2.5519 0.0944 0.7195 H 0 0 0 0 0 0 -0.8628 0.5780 0.6292 H 0 0 0 0 0 0 -2.0503 1.2314 -0.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03494507 > 2_R_13_4_1_3 > -11.8237 > 6.83972e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03494507-3771 $$$$ ZINC03494545 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.1932 6.3739 10.1892 C 0 0 0 0 0 0 -7.6129 7.0073 11.4430 C 0 0 0 0 0 0 -8.4905 7.5478 12.4069 C 0 0 0 0 0 0 -7.9847 8.1407 13.5779 C 0 0 0 0 0 0 -6.5958 8.1998 13.7889 C 0 0 0 0 0 0 -5.7131 7.6639 12.8327 C 0 0 0 0 0 0 -6.2120 7.0549 11.6554 C 0 0 0 0 0 0 -5.3692 6.5141 10.6456 N 0 0 0 0 0 0 -4.0775 6.1457 10.6884 C 0 0 0 0 0 0 -3.3633 6.2348 11.6851 O 0 0 0 0 0 0 -3.4894 5.5736 9.3863 C 0 0 1 0 0 0 -2.8133 6.3506 9.0287 H 0 0 0 0 0 0 -2.6699 4.2989 9.6642 C 0 0 0 0 0 0 -4.7499 5.2655 8.0884 S 0 0 0 0 0 0 -3.7269 5.1762 6.6539 C 0 0 0 0 0 0 -2.5124 5.7256 6.5403 N 0 0 0 0 0 0 -1.9464 5.4948 5.2951 N 0 0 0 0 0 0 -2.7545 4.7886 4.4981 C 0 0 0 0 0 0 -4.2919 4.3382 5.2155 S 0 0 0 0 0 0 -2.4611 4.4071 3.1964 N 0 0 0 0 0 0 -1.3771 4.4393 2.4016 C 0 0 0 0 0 0 -0.3571 5.4037 2.5505 C 0 0 0 0 0 0 0.7538 5.3967 1.6873 C 0 0 0 0 0 0 0.8461 4.4303 0.6695 C 0 0 0 0 0 0 -0.1742 3.4727 0.5112 C 0 0 0 0 0 0 -1.2980 3.4705 1.3753 C 0 0 0 0 0 0 -2.3439 2.5715 1.2808 O 0 0 0 0 0 0 -2.2788 1.5728 0.2735 C 0 0 0 0 0 0 -7.8689 5.3365 10.1002 H 0 0 0 0 0 0 -9.2833 6.3808 10.2076 H 0 0 0 0 0 0 -7.8706 6.9191 9.3018 H 0 0 0 0 0 0 -9.5593 7.5113 12.2545 H 0 0 0 0 0 0 -8.6612 8.5527 14.3128 H 0 0 0 0 0 0 -6.2027 8.6590 14.6842 H 0 0 0 0 0 0 -4.6534 7.7398 13.0233 H 0 0 0 0 0 0 -5.8143 6.3065 9.7643 H 0 0 0 0 0 0 -1.8988 4.4779 10.4151 H 0 0 0 0 0 0 -3.3058 3.4930 10.0312 H 0 0 0 0 0 0 -2.1625 3.9448 8.7674 H 0 0 0 0 0 0 -3.1328 3.7567 2.8125 H 0 0 0 0 0 0 -0.4147 6.1582 3.3206 H 0 0 0 0 0 0 1.5329 6.1353 1.8081 H 0 0 0 0 0 0 1.6995 4.4254 0.0068 H 0 0 0 0 0 0 -0.0706 2.7509 -0.2836 H 0 0 0 0 0 0 -3.1645 0.9406 0.3356 H 0 0 0 0 0 0 -1.4066 0.9307 0.4039 H 0 0 0 0 0 0 -2.2586 2.0135 -0.7242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03494545 > 11_R_14_9_13_12 > -15.9431 > 0.000107351 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03494545-3772 $$$$ ZINC03494547 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.0044 5.8555 12.7083 C 0 0 0 0 0 0 -4.2356 6.6680 13.0744 C 0 0 0 0 0 0 -4.3798 7.1352 14.3980 C 0 0 0 0 0 0 -5.5078 7.8896 14.7684 C 0 0 0 0 0 0 -6.4969 8.1845 13.8136 C 0 0 0 0 0 0 -6.3610 7.7232 12.4909 C 0 0 0 0 0 0 -5.2348 6.9535 12.1100 C 0 0 0 0 0 0 -5.0338 6.4769 10.7854 N 0 0 0 0 0 0 -5.9004 6.3226 9.7698 C 0 0 0 0 0 0 -7.0964 6.6008 9.8301 O 0 0 0 0 0 0 -5.3224 5.7522 8.4625 C 0 0 2 0 0 0 -5.3244 6.5966 7.7729 H 0 0 0 0 0 0 -6.2337 4.6491 7.8912 C 0 0 0 0 0 0 -3.5972 5.1485 8.6283 S 0 0 0 0 0 0 -3.0996 5.1121 6.9361 C 0 0 0 0 0 0 -3.6519 5.8368 5.9566 N 0 0 0 0 0 0 -3.0513 5.6031 4.7283 N 0 0 0 0 0 0 -2.0533 4.7181 4.8164 C 0 0 0 0 0 0 -1.7652 4.0862 6.4286 S 0 0 0 0 0 0 -1.2686 4.2885 3.7554 N 0 0 0 0 0 0 -1.2903 4.4308 2.4185 C 0 0 0 0 0 0 -1.8660 5.5535 1.7855 C 0 0 0 0 0 0 -1.8563 5.6562 0.3825 C 0 0 0 0 0 0 -1.2664 4.6408 -0.3919 C 0 0 0 0 0 0 -0.6819 3.5241 0.2362 C 0 0 0 0 0 0 -0.6860 3.4105 1.6492 C 0 0 0 0 0 0 -0.1269 2.3522 2.3411 O 0 0 0 0 0 0 0.4661 1.3017 1.5921 C 0 0 0 0 0 0 -2.4154 6.3747 11.9518 H 0 0 0 0 0 0 -2.3640 5.6907 13.5752 H 0 0 0 0 0 0 -3.2933 4.8790 12.3182 H 0 0 0 0 0 0 -3.6249 6.9179 15.1397 H 0 0 0 0 0 0 -5.6132 8.2446 15.7835 H 0 0 0 0 0 0 -7.3621 8.7681 14.0921 H 0 0 0 0 0 0 -7.1341 7.9809 11.7831 H 0 0 0 0 0 0 -4.1085 6.1339 10.5758 H 0 0 0 0 0 0 -5.8907 4.3117 6.9137 H 0 0 0 0 0 0 -6.2678 3.7833 8.5529 H 0 0 0 0 0 0 -7.2568 5.0057 7.7626 H 0 0 0 0 0 0 -0.6676 3.5120 3.9951 H 0 0 0 0 0 0 -2.3161 6.3465 2.3636 H 0 0 0 0 0 0 -2.3014 6.5162 -0.0965 H 0 0 0 0 0 0 -1.2591 4.7202 -1.4694 H 0 0 0 0 0 0 -0.2349 2.7687 -0.3906 H 0 0 0 0 0 0 0.8485 0.5437 2.2756 H 0 0 0 0 0 0 1.3063 1.6615 0.9966 H 0 0 0 0 0 0 -0.2610 0.8182 0.9382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03494547 > 11_S_14_9_13_12 > -15.9431 > 0.00011846 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03494547-3773 $$$$ ZINC03494603 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4763 4.9291 1.6537 C 0 0 0 0 0 0 3.3586 4.0940 1.9159 O 0 0 0 0 0 0 2.5430 3.7446 0.8613 C 0 0 0 0 0 0 2.7320 4.1883 -0.4704 C 0 0 0 0 0 0 1.8420 3.7882 -1.4844 C 0 0 0 0 0 0 0.7596 2.9415 -1.1836 C 0 0 0 0 0 0 0.5605 2.4791 0.1334 C 0 0 0 0 0 0 1.4553 2.8948 1.1497 C 0 0 0 0 0 0 -0.5647 1.6398 0.3615 N 0 0 0 0 0 0 -0.8438 0.8298 1.3978 C 0 0 0 0 0 0 -0.1156 0.6689 2.3731 O 0 0 0 0 0 0 -2.1614 0.0561 1.3256 C 0 0 0 0 0 0 -3.0655 0.2201 -0.2557 S 0 0 0 0 0 0 -4.4536 -0.8067 0.1008 C 0 0 0 0 0 0 -4.6660 -1.4303 1.2653 N 0 0 0 0 0 0 -5.8412 -2.1675 1.2585 N 0 0 0 0 0 0 -6.4829 -2.0811 0.0889 C 0 0 0 0 0 0 -5.6950 -1.0752 -1.1148 S 0 0 0 0 0 0 -7.6826 -2.7099 -0.2141 N 0 0 0 0 0 0 -8.6081 -3.4064 0.4687 C 0 0 0 0 0 0 -8.2969 -4.1413 1.6331 C 0 0 0 0 0 0 -9.3026 -4.8587 2.3062 C 0 0 0 0 0 0 -10.6206 -4.8489 1.8150 C 0 0 0 0 0 0 -10.9332 -4.1253 0.6481 C 0 0 0 0 0 0 -9.9277 -3.3990 -0.0382 C 0 0 0 0 0 0 -10.1511 -2.6721 -1.1927 O 0 0 0 0 0 0 -11.4721 -2.6297 -1.7116 C 0 0 0 0 0 0 5.0218 5.1007 2.5815 H 0 0 0 0 0 0 5.1651 4.4633 0.9477 H 0 0 0 0 0 0 4.1656 5.9016 1.2696 H 0 0 0 0 0 0 3.5498 4.8391 -0.7391 H 0 0 0 0 0 0 1.9906 4.1333 -2.4971 H 0 0 0 0 0 0 0.0879 2.6462 -1.9767 H 0 0 0 0 0 0 1.3251 2.5790 2.1736 H 0 0 0 0 0 0 -1.2494 1.5952 -0.3792 H 0 0 0 0 0 0 -1.9459 -0.9974 1.5080 H 0 0 0 0 0 0 -2.7980 0.3976 2.1427 H 0 0 0 0 0 0 -8.0795 -2.4058 -1.0925 H 0 0 0 0 0 0 -7.2895 -4.1674 2.0204 H 0 0 0 0 0 0 -9.0590 -5.4166 3.1986 H 0 0 0 0 0 0 -11.3926 -5.4001 2.3323 H 0 0 0 0 0 0 -11.9537 -4.1458 0.2993 H 0 0 0 0 0 0 -11.4862 -2.0133 -2.6104 H 0 0 0 0 0 0 -11.8236 -3.6243 -1.9893 H 0 0 0 0 0 0 -12.1672 -2.1858 -0.9975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03494603 > -9.85291 > 0.000101823 > 1 > ZINC03494603-3774 $$$$ ZINC03494606 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9928 3.5751 2.6435 C 0 0 0 0 0 0 2.6388 2.9506 1.3094 C 0 0 0 0 0 0 3.5263 3.0590 0.2207 C 0 0 0 0 0 0 3.1939 2.4773 -1.0167 C 0 0 0 0 0 0 1.9788 1.7827 -1.1710 C 0 0 0 0 0 0 1.0843 1.6584 -0.0804 C 0 0 0 0 0 0 1.4233 2.2529 1.1545 C 0 0 0 0 0 0 -0.1664 0.9863 -0.1510 N 0 0 0 0 0 0 -0.6576 0.1560 -1.0879 C 0 0 0 0 0 0 -0.0593 -0.1837 -2.1051 O 0 0 0 0 0 0 -2.0618 -0.3983 -0.8406 C 0 0 0 0 0 0 -2.7971 0.0533 0.7720 S 0 0 0 0 0 0 -4.3439 -0.7796 0.6243 C 0 0 0 0 0 0 -4.7383 -1.4783 -0.4463 N 0 0 0 0 0 0 -6.0036 -2.0223 -0.2802 N 0 0 0 0 0 0 -6.5289 -1.7206 0.9116 C 0 0 0 0 0 0 -5.5081 -0.7303 1.9407 S 0 0 0 0 0 0 -7.7785 -2.1243 1.3608 N 0 0 0 0 0 0 -8.8478 -2.7364 0.8224 C 0 0 0 0 0 0 -8.7423 -3.6246 -0.2697 C 0 0 0 0 0 0 -9.8929 -4.2439 -0.7909 C 0 0 0 0 0 0 -11.1512 -3.9825 -0.2193 C 0 0 0 0 0 0 -11.2595 -3.1050 0.8767 C 0 0 0 0 0 0 -10.1067 -2.4755 1.4101 C 0 0 0 0 0 0 -10.1276 -1.6096 2.4875 O 0 0 0 0 0 0 -11.3819 -1.3129 3.0833 C 0 0 0 0 0 0 3.4956 2.8453 3.2785 H 0 0 0 0 0 0 3.6567 4.4299 2.5110 H 0 0 0 0 0 0 2.0978 3.9228 3.1603 H 0 0 0 0 0 0 4.4626 3.5879 0.3274 H 0 0 0 0 0 0 3.8712 2.5636 -1.8537 H 0 0 0 0 0 0 1.7562 1.3596 -2.1386 H 0 0 0 0 0 0 0.7509 2.1719 1.9962 H 0 0 0 0 0 0 -0.7838 1.1107 0.6379 H 0 0 0 0 0 0 -2.7097 -0.0456 -1.6438 H 0 0 0 0 0 0 -2.0155 -1.4850 -0.9219 H 0 0 0 0 0 0 -8.0543 -1.6755 2.2235 H 0 0 0 0 0 0 -7.7841 -3.8439 -0.7163 H 0 0 0 0 0 0 -9.8062 -4.9202 -1.6289 H 0 0 0 0 0 0 -12.0345 -4.4585 -0.6199 H 0 0 0 0 0 0 -12.2404 -2.9333 1.2913 H 0 0 0 0 0 0 -11.2331 -0.6137 3.9061 H 0 0 0 0 0 0 -12.0608 -0.8425 2.3706 H 0 0 0 0 0 0 -11.8504 -2.2086 3.4934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03494606 > -14.3178 > 9.215e-05 > 1 > ZINC03494606-3775 $$$$ ZINC03494608 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8789 4.3874 12.2193 C 0 0 0 0 0 0 -5.5838 5.6223 12.7553 C 0 0 0 0 0 0 -6.1600 5.5808 14.0413 C 0 0 0 0 0 0 -6.8121 6.7118 14.5630 C 0 0 0 0 0 0 -6.9018 7.8872 13.7964 C 0 0 0 0 0 0 -6.3368 7.9453 12.5056 C 0 0 0 0 0 0 -5.6521 6.8125 11.9894 C 0 0 0 0 0 0 -5.0909 6.8046 10.6882 N 0 0 0 0 0 0 -4.0478 7.5324 10.2598 C 0 0 0 0 0 0 -3.5217 8.4296 10.9138 O 0 0 0 0 0 0 -3.5259 7.2195 8.8585 C 0 0 0 0 0 0 -3.9313 5.5396 8.2642 S 0 0 0 0 0 0 -3.1291 5.5923 6.6956 C 0 0 0 0 0 0 -2.5665 6.6817 6.1603 N 0 0 0 0 0 0 -2.0134 6.4270 4.9138 N 0 0 0 0 0 0 -2.1773 5.1536 4.5409 C 0 0 0 0 0 0 -3.0303 4.1473 5.6992 S 0 0 0 0 0 0 -1.7315 4.6058 3.3462 N 0 0 0 0 0 0 -0.9491 5.0104 2.3302 C 0 0 0 0 0 0 -0.8043 6.3703 1.9805 C 0 0 0 0 0 0 0.0226 6.7392 0.9039 C 0 0 0 0 0 0 0.7025 5.7506 0.1698 C 0 0 0 0 0 0 0.5528 4.3921 0.5090 C 0 0 0 0 0 0 -0.2779 4.0091 1.5920 C 0 0 0 0 0 0 -0.4837 2.6990 1.9825 O 0 0 0 0 0 0 0.1973 1.6745 1.2734 C 0 0 0 0 0 0 -6.4973 9.2257 11.7027 C 0 0 0 0 0 0 -3.8454 4.6225 11.9625 H 0 0 0 0 0 0 -4.8648 3.5842 12.9562 H 0 0 0 0 0 0 -5.3829 4.0167 11.3267 H 0 0 0 0 0 0 -6.1023 4.6822 14.6380 H 0 0 0 0 0 0 -7.2487 6.6769 15.5506 H 0 0 0 0 0 0 -7.4138 8.7465 14.2043 H 0 0 0 0 0 0 -5.3395 6.0311 10.0905 H 0 0 0 0 0 0 -2.4425 7.3472 8.8594 H 0 0 0 0 0 0 -3.9355 7.9597 8.1706 H 0 0 0 0 0 0 -1.8213 3.5996 3.3132 H 0 0 0 0 0 0 -1.3245 7.1425 2.5272 H 0 0 0 0 0 0 0.1321 7.7818 0.6430 H 0 0 0 0 0 0 1.3375 6.0344 -0.6571 H 0 0 0 0 0 0 1.0861 3.6627 -0.0801 H 0 0 0 0 0 0 -0.0583 0.7069 1.7051 H 0 0 0 0 0 0 1.2795 1.7912 1.3453 H 0 0 0 0 0 0 -0.0961 1.6539 0.2229 H 0 0 0 0 0 0 -6.6851 9.0114 10.6509 H 0 0 0 0 0 0 -7.3333 9.8196 12.0716 H 0 0 0 0 0 0 -5.5946 9.8321 11.7780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03494608 > -18.7339 > 0.000113878 > 1 > ZINC03494608-3776 $$$$ ZINC03494613 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.0354 7.6914 9.4379 C 0 0 0 0 0 0 -8.2560 7.1591 10.8444 C 0 0 0 0 0 0 -8.8180 8.0111 11.8189 C 0 0 0 0 0 0 -9.0352 7.5488 13.1295 C 0 0 0 0 0 0 -8.6868 6.2307 13.4734 C 0 0 0 0 0 0 -8.1252 5.3742 12.5081 C 0 0 0 0 0 0 -7.9116 5.8261 11.1829 C 0 0 0 0 0 0 -7.3318 5.0135 10.1696 N 0 0 0 0 0 0 -7.1690 3.6809 10.1030 C 0 0 0 0 0 0 -7.5132 2.8884 10.9758 O 0 0 0 0 0 0 -6.5100 3.1404 8.8329 C 0 0 0 0 0 0 -6.2603 4.3786 7.5095 S 0 0 0 0 0 0 -5.5225 3.3448 6.2869 C 0 0 0 0 0 0 -5.2348 2.0487 6.4522 N 0 0 0 0 0 0 -4.6572 1.4916 5.3206 N 0 0 0 0 0 0 -4.5257 2.3819 4.3321 C 0 0 0 0 0 0 -5.1011 3.9969 4.7096 S 0 0 0 0 0 0 -3.9830 2.1163 3.0826 N 0 0 0 0 0 0 -3.3364 1.0864 2.5088 C 0 0 0 0 0 0 -3.5203 -0.2500 2.9244 C 0 0 0 0 0 0 -2.8233 -1.2915 2.2851 C 0 0 0 0 0 0 -1.9452 -1.0017 1.2252 C 0 0 0 0 0 0 -1.7666 0.3291 0.8008 C 0 0 0 0 0 0 -2.4639 1.3863 1.4378 C 0 0 0 0 0 0 -2.3502 2.7156 1.0758 O 0 0 0 0 0 0 -1.4645 3.0474 0.0167 C 0 0 0 0 0 0 -8.5721 7.0816 8.7103 H 0 0 0 0 0 0 -8.3926 8.7168 9.3398 H 0 0 0 0 0 0 -6.9742 7.6821 9.1881 H 0 0 0 0 0 0 -9.0871 9.0267 11.5674 H 0 0 0 0 0 0 -9.4663 8.2053 13.8715 H 0 0 0 0 0 0 -8.8472 5.8729 14.4799 H 0 0 0 0 0 0 -7.8594 4.3738 12.8138 H 0 0 0 0 0 0 -7.0411 5.4962 9.3327 H 0 0 0 0 0 0 -7.1277 2.3268 8.4507 H 0 0 0 0 0 0 -5.5479 2.7080 9.1099 H 0 0 0 0 0 0 -3.8363 2.9485 2.5282 H 0 0 0 0 0 0 -4.1962 -0.4927 3.7306 H 0 0 0 0 0 0 -2.9658 -2.3120 2.6098 H 0 0 0 0 0 0 -1.4103 -1.8020 0.7344 H 0 0 0 0 0 0 -1.0890 0.5113 -0.0184 H 0 0 0 0 0 0 -0.4378 2.7632 0.2515 H 0 0 0 0 0 0 -1.4792 4.1259 -0.1403 H 0 0 0 0 0 0 -1.7667 2.5746 -0.9187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03494613 > -17.9773 > 5.4899e-05 > 1 > ZINC03494613-3777 $$$$ ZINC03494614 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0865 3.5276 0.3505 C 0 0 0 0 0 0 2.0018 2.0442 0.0562 C 0 0 0 0 0 0 1.3130 1.5871 -1.0846 C 0 0 0 0 0 0 1.2338 0.2088 -1.3624 C 0 0 0 0 0 0 1.8418 -0.7318 -0.4961 C 0 0 0 0 0 0 2.5388 -0.2647 0.6388 C 0 0 0 0 0 0 2.6175 1.1136 0.9159 C 0 0 0 0 0 0 1.8217 -2.1374 -0.7084 N 0 0 0 0 0 0 1.0785 -2.8811 -1.5469 C 0 0 0 0 0 0 0.2326 -2.4335 -2.3165 O 0 0 0 0 0 0 1.3172 -4.3918 -1.5140 C 0 0 0 0 0 0 2.4874 -4.9606 -0.2287 S 0 0 0 0 0 0 2.4438 -6.6937 -0.5490 C 0 0 0 0 0 0 1.7312 -7.2752 -1.5206 N 0 0 0 0 0 0 1.8922 -8.6530 -1.5358 N 0 0 0 0 0 0 2.7206 -9.0738 -0.5746 C 0 0 0 0 0 0 3.3838 -7.8032 0.4391 S 0 0 0 0 0 0 3.0727 -10.3963 -0.3438 N 0 0 0 0 0 0 2.8893 -11.5696 -0.9745 C 0 0 0 0 0 0 1.7837 -11.8116 -1.8182 C 0 0 0 0 0 0 1.6359 -13.0602 -2.4492 C 0 0 0 0 0 0 2.5887 -14.0725 -2.2348 C 0 0 0 0 0 0 3.6877 -13.8386 -1.3860 C 0 0 0 0 0 0 3.8464 -12.5842 -0.7450 C 0 0 0 0 0 0 4.8907 -12.2788 0.1079 O 0 0 0 0 0 0 5.8782 -13.2724 0.3393 C 0 0 0 0 0 0 1.1983 4.0467 -0.0110 H 0 0 0 0 0 0 2.1680 3.7090 1.4225 H 0 0 0 0 0 0 2.9599 3.9587 -0.1392 H 0 0 0 0 0 0 0.8421 2.2900 -1.7564 H 0 0 0 0 0 0 0.7049 -0.0985 -2.2516 H 0 0 0 0 0 0 3.0176 -0.9604 1.3121 H 0 0 0 0 0 0 3.1530 1.4520 1.7911 H 0 0 0 0 0 0 2.4298 -2.6860 -0.1180 H 0 0 0 0 0 0 0.3548 -4.8830 -1.3655 H 0 0 0 0 0 0 1.6830 -4.6967 -2.4951 H 0 0 0 0 0 0 3.8196 -10.4965 0.3297 H 0 0 0 0 0 0 1.0379 -11.0496 -1.9882 H 0 0 0 0 0 0 0.7893 -13.2384 -3.0962 H 0 0 0 0 0 0 2.4746 -15.0314 -2.7197 H 0 0 0 0 0 0 4.3945 -14.6405 -1.2422 H 0 0 0 0 0 0 5.4486 -14.1611 0.8037 H 0 0 0 0 0 0 6.3840 -13.5550 -0.5850 H 0 0 0 0 0 0 6.6329 -12.8783 1.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03494614 > -15.9146 > 7.72413e-05 > 1 > ZINC03494614-3778 $$$$ ZINC03494621 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.5511 7.4381 15.9631 C 0 0 0 0 0 0 -8.7720 6.0800 15.6128 O 0 0 0 0 0 0 -8.0254 5.5430 14.5874 C 0 0 0 0 0 0 -8.2568 4.1912 14.2694 C 0 0 0 0 0 0 -7.5414 3.5560 13.2365 C 0 0 0 0 0 0 -6.5676 4.2703 12.4998 C 0 0 0 0 0 0 -6.3400 5.6272 12.8098 C 0 0 0 0 0 0 -7.0568 6.2599 13.8438 C 0 0 0 0 0 0 -5.8108 3.7133 11.4333 N 0 0 0 0 0 0 -5.6330 2.4304 11.0711 C 0 0 0 0 0 0 -6.1268 1.4665 11.6498 O 0 0 0 0 0 0 -4.7399 2.1811 9.8545 C 0 0 0 0 0 0 -3.9332 3.6737 9.1714 S 0 0 0 0 0 0 -3.0361 2.9327 7.8468 C 0 0 0 0 0 0 -3.0670 1.6322 7.5343 N 0 0 0 0 0 0 -2.2627 1.3360 6.4434 N 0 0 0 0 0 0 -1.6459 2.4206 5.9634 C 0 0 0 0 0 0 -2.0052 3.9135 6.8142 S 0 0 0 0 0 0 -0.7794 2.4345 4.8792 N 0 0 0 0 0 0 -0.3973 1.5557 3.9360 C 0 0 0 0 0 0 -0.4119 0.1604 4.1499 C 0 0 0 0 0 0 0.0047 -0.7154 3.1309 C 0 0 0 0 0 0 0.4426 -0.2000 1.8975 C 0 0 0 0 0 0 0.4683 1.1916 1.6836 C 0 0 0 0 0 0 0.0507 2.0833 2.7035 C 0 0 0 0 0 0 0.0539 3.4598 2.5756 O 0 0 0 0 0 0 0.4790 4.0160 1.3402 C 0 0 0 0 0 0 -8.7771 8.1061 15.1310 H 0 0 0 0 0 0 -9.2086 7.7076 16.7895 H 0 0 0 0 0 0 -7.5242 7.6030 16.2919 H 0 0 0 0 0 0 -8.9957 3.6331 14.8253 H 0 0 0 0 0 0 -7.7658 2.5211 13.0277 H 0 0 0 0 0 0 -5.6069 6.1980 12.2590 H 0 0 0 0 0 0 -6.8446 7.2980 14.0467 H 0 0 0 0 0 0 -5.2841 4.3648 10.8696 H 0 0 0 0 0 0 -5.3483 1.7132 9.0798 H 0 0 0 0 0 0 -3.9745 1.4581 10.1392 H 0 0 0 0 0 0 -0.5318 3.3679 4.5807 H 0 0 0 0 0 0 -0.7369 -0.2533 5.0927 H 0 0 0 0 0 0 -0.0116 -1.7823 3.2994 H 0 0 0 0 0 0 0.7626 -0.8731 1.1152 H 0 0 0 0 0 0 0.8150 1.5492 0.7269 H 0 0 0 0 0 0 -0.1565 3.6893 0.5159 H 0 0 0 0 0 0 1.5163 3.7580 1.1225 H 0 0 0 0 0 0 0.4149 5.1028 1.3937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03494621 > -15.5043 > 0.000109873 > 1 > ZINC03494621-3779 $$$$ ZINC03494634 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8911 -2.0845 8.1955 C 0 0 0 0 0 0 2.0043 -1.7019 6.8328 O 0 0 0 0 0 0 3.2560 -1.3646 6.3527 C 0 0 0 0 0 0 4.4397 -1.3991 7.1321 C 0 0 0 0 0 0 5.6792 -1.0482 6.5635 C 0 0 0 0 0 0 5.7512 -0.6639 5.2123 C 0 0 0 0 0 0 4.5828 -0.6261 4.4297 C 0 0 0 0 0 0 3.3368 -0.9671 4.9986 C 0 0 0 0 0 0 2.1932 -0.9531 4.2916 N 0 0 0 0 0 0 1.7093 -0.2535 3.1950 C 0 0 0 0 0 0 2.4337 0.5575 2.4173 N 0 0 0 0 0 0 1.6772 1.1168 1.3978 N 0 0 0 0 0 0 0.4021 0.7137 1.4350 C 0 0 0 0 0 0 0.0196 -0.3989 2.7414 S 0 0 0 0 0 0 -0.8492 1.2187 0.3002 S 0 0 0 0 0 0 0.1548 2.2888 -0.7914 C 0 0 0 0 0 0 -0.6125 2.9283 -1.9499 C 0 0 0 0 0 0 0.0105 3.5747 -2.7873 O 0 0 0 0 0 0 -1.9419 2.7267 -1.9746 N 0 0 0 0 0 0 -2.9214 3.1780 -2.9017 C 0 0 0 0 0 0 -4.2004 2.5641 -2.8295 C 0 0 0 0 0 0 -5.2465 2.9508 -3.6974 C 0 0 0 0 0 0 -4.9823 3.9656 -4.6285 C 0 0 0 0 0 0 -3.7479 4.5747 -4.7026 C 0 0 0 0 0 0 -2.6912 4.2096 -3.8530 C 0 0 0 0 0 0 -3.7666 5.5192 -5.6774 O 0 0 0 0 0 0 -5.0594 5.4824 -6.2244 C 0 0 0 0 0 0 -5.8143 4.5053 -5.5543 O 0 0 0 0 0 0 2.4732 -2.9824 8.4073 H 0 0 0 0 0 0 2.2074 -1.2816 8.8629 H 0 0 0 0 0 0 0.8485 -2.3080 8.4212 H 0 0 0 0 0 0 4.4251 -1.6934 8.1696 H 0 0 0 0 0 0 6.5770 -1.0772 7.1641 H 0 0 0 0 0 0 6.7016 -0.3986 4.7722 H 0 0 0 0 0 0 4.6585 -0.3367 3.3923 H 0 0 0 0 0 0 1.4643 -1.3905 4.8383 H 0 0 0 0 0 0 0.9753 1.7048 -1.2103 H 0 0 0 0 0 0 0.6020 3.0889 -0.2005 H 0 0 0 0 0 0 -2.2694 2.1258 -1.2319 H 0 0 0 0 0 0 -4.3899 1.7838 -2.1071 H 0 0 0 0 0 0 -6.2191 2.4845 -3.6489 H 0 0 0 0 0 0 -1.7465 4.7232 -3.9431 H 0 0 0 0 0 0 -4.9998 5.2357 -7.2851 H 0 0 0 0 0 0 -5.5339 6.4573 -6.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03494634 > -2.45272 > 0.000105226 > 1 > ZINC03494634-3780 $$$$ ZINC03495584 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.7886 0.5044 -1.1843 C 0 0 0 0 0 0 -0.9892 1.7607 -0.3479 C 0 0 0 0 0 0 -1.9163 1.8044 0.4555 O 0 0 0 0 0 0 -0.1204 2.7607 -0.5756 N 0 0 0 0 0 0 -0.0419 4.0377 0.0445 C 0 0 0 0 0 0 -0.5877 4.3254 1.3176 C 0 0 0 0 0 0 -0.4512 5.6088 1.8804 C 0 0 0 0 0 0 0.2447 6.6258 1.1860 C 0 0 0 0 0 0 0.7878 6.3370 -0.0830 C 0 0 0 0 0 0 0.6540 5.0528 -0.6441 C 0 0 0 0 0 0 0.4051 7.9487 1.6780 N 0 0 0 0 0 0 0.2992 8.4206 2.9337 C 0 0 0 0 0 0 0.0352 7.7336 3.9171 O 0 0 0 0 0 0 0.5353 9.9218 3.1136 C 0 0 0 0 0 0 1.3125 10.4219 2.0287 O 0 0 0 0 0 0 1.5857 11.7349 1.9609 C 0 0 0 0 0 0 1.1734 12.5575 2.7782 O 0 0 0 0 0 0 2.4268 12.0911 0.7813 C 0 0 0 0 0 0 2.9601 11.1084 -0.0863 C 0 0 0 0 0 0 3.7498 11.4791 -1.1930 C 0 0 0 0 0 0 4.0262 12.8432 -1.4585 C 0 0 0 0 0 0 3.4963 13.8176 -0.5900 C 0 0 0 0 0 0 2.7072 13.4498 0.5173 C 0 0 0 0 0 0 4.7851 13.3014 -2.5148 O 0 0 0 0 0 0 5.3357 12.4401 -3.4123 C 0 0 0 0 0 0 6.2099 11.5895 -2.8185 F 0 0 0 0 0 0 4.3868 11.7220 -4.0636 F 0 0 0 0 0 0 -1.5176 -0.2568 -0.9041 H 0 0 0 0 0 0 -0.9187 0.7242 -2.2438 H 0 0 0 0 0 0 0.2080 0.0925 -1.0264 H 0 0 0 0 0 0 0.5368 2.5968 -1.3203 H 0 0 0 0 0 0 -1.1138 3.5743 1.8879 H 0 0 0 0 0 0 -0.8971 5.7868 2.8475 H 0 0 0 0 0 0 1.3192 7.0962 -0.6378 H 0 0 0 0 0 0 1.0851 4.8593 -1.6153 H 0 0 0 0 0 0 0.6982 8.6446 1.0100 H 0 0 0 0 0 0 -0.4333 10.4228 3.1626 H 0 0 0 0 0 0 1.0497 10.0944 4.0610 H 0 0 0 0 0 0 2.7790 10.0581 0.0865 H 0 0 0 0 0 0 4.1368 10.6950 -1.8263 H 0 0 0 0 0 0 3.6991 14.8620 -0.7769 H 0 0 0 0 0 0 2.3153 14.2215 1.1657 H 0 0 0 0 0 0 5.8855 13.0151 -4.1560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03495584 > -12.6849 > 0.000133665 > 1 > ZINC03495584-3781 $$$$ ZINC03496709 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8633 5.1761 3.9672 C 0 0 0 0 0 0 1.0655 3.6655 4.0922 C 0 0 0 0 0 0 -0.1844 3.0270 3.8751 O 0 0 0 0 0 0 -0.2150 1.6491 3.7985 C 0 0 0 0 0 0 0.8954 0.8215 4.1046 C 0 0 0 0 0 0 0.8018 -0.5786 3.9825 C 0 0 0 0 0 0 -0.3973 -1.1729 3.5495 C 0 0 0 0 0 0 -1.5082 -0.3643 3.2483 C 0 0 0 0 0 0 -1.4240 1.0374 3.3861 C 0 0 0 0 0 0 -2.5563 1.8214 3.0782 N 0 0 0 0 0 0 -3.2452 2.5520 3.9669 C 0 0 0 0 0 0 -4.2742 3.1243 3.3503 N 0 0 0 0 0 0 -4.1802 2.6870 2.0369 N 0 0 0 0 0 0 -3.1650 1.8890 1.8729 N 0 0 0 0 0 0 -2.8907 2.6586 5.6992 S 0 0 0 0 0 0 -3.6592 4.2762 6.0870 C 0 0 2 0 0 0 -4.6400 4.3112 5.6124 H 0 0 0 0 0 0 -2.8040 5.4304 5.5334 C 0 0 0 0 0 0 -3.9432 4.4744 7.5859 C 0 0 0 0 0 0 -4.2982 5.5790 7.9917 O 0 0 0 0 0 0 -3.7704 3.4004 8.3762 N 0 0 0 0 0 0 -3.9421 3.2597 9.7810 C 0 0 0 0 0 0 -4.6957 4.1585 10.5753 C 0 0 0 0 0 0 -4.8323 3.9413 11.9605 C 0 0 0 0 0 0 -4.2256 2.8242 12.5649 C 0 0 0 0 0 0 -3.4846 1.9208 11.7813 C 0 0 0 0 0 0 -3.3475 2.1364 10.3963 C 0 0 0 0 0 0 -2.7444 0.5469 12.5158 Cl 0 0 0 0 0 0 0.1600 5.5413 4.7144 H 0 0 0 0 0 0 1.8040 5.7088 4.1068 H 0 0 0 0 0 0 0.4729 5.4378 2.9834 H 0 0 0 0 0 0 1.7982 3.3359 3.3536 H 0 0 0 0 0 0 1.4470 3.4256 5.0857 H 0 0 0 0 0 0 1.8354 1.2366 4.4343 H 0 0 0 0 0 0 1.6564 -1.1980 4.2158 H 0 0 0 0 0 0 -0.4649 -2.2469 3.4473 H 0 0 0 0 0 0 -2.4298 -0.8181 2.9121 H 0 0 0 0 0 0 -3.2924 6.3937 5.6870 H 0 0 0 0 0 0 -1.8341 5.4708 6.0288 H 0 0 0 0 0 0 -2.6314 5.3255 4.4625 H 0 0 0 0 0 0 -3.4079 2.5979 7.8812 H 0 0 0 0 0 0 -5.1852 5.0196 10.1446 H 0 0 0 0 0 0 -5.4065 4.6340 12.5584 H 0 0 0 0 0 0 -4.3303 2.6574 13.6271 H 0 0 0 0 0 0 -2.7742 1.4304 9.8140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC03496709 > 16_R_15_19_18_17 > 15.1604 > 0.000142636 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03496709-3782 $$$$ ZINC03496739 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.5279 3.5519 5.6029 C 0 0 0 0 0 0 -4.7663 2.2309 5.4914 C 0 0 0 0 0 0 -3.4168 2.5240 5.1593 O 0 0 0 0 0 0 -2.6042 1.4811 4.7734 C 0 0 0 0 0 0 -2.8655 0.1269 5.0975 C 0 0 0 0 0 0 -1.9845 -0.8895 4.6787 C 0 0 0 0 0 0 -0.8373 -0.5682 3.9289 C 0 0 0 0 0 0 -0.5689 0.7737 3.6002 C 0 0 0 0 0 0 -1.4449 1.7929 4.0276 C 0 0 0 0 0 0 -1.1749 3.1319 3.6851 N 0 0 0 0 0 0 -0.5261 3.9980 4.4716 C 0 0 0 0 0 0 -0.4560 5.1749 3.8613 N 0 0 0 0 0 0 -1.1053 4.9723 2.6502 N 0 0 0 0 0 0 -1.5319 3.7466 2.5364 N 0 0 0 0 0 0 0.2057 3.6190 6.0338 S 0 0 0 0 0 0 -0.5977 4.9284 7.0135 C 0 0 0 0 0 0 -1.9474 4.4924 7.5768 C 0 0 0 0 0 0 -2.8965 5.2698 7.5527 O 0 0 0 0 0 0 -1.9770 3.2501 8.0892 N 0 0 0 0 0 0 -3.0557 2.5003 8.6348 C 0 0 0 0 0 0 -4.2844 3.0826 9.0341 C 0 0 0 0 0 0 -5.3178 2.2832 9.5558 C 0 0 0 0 0 0 -5.1329 0.8972 9.6956 C 0 0 0 0 0 0 -3.9111 0.3097 9.3200 C 0 0 0 0 0 0 -2.8699 1.1033 8.7937 C 0 0 0 0 0 0 -1.5584 0.4362 8.4094 C 0 0 0 0 0 0 -6.4923 2.8460 9.9239 F 0 0 0 0 0 0 -6.5720 3.3818 5.8648 H 0 0 0 0 0 0 -5.0921 4.1924 6.3695 H 0 0 0 0 0 0 -5.5009 4.0990 4.6603 H 0 0 0 0 0 0 -4.8203 1.6934 6.4381 H 0 0 0 0 0 0 -5.2252 1.6082 4.7217 H 0 0 0 0 0 0 -3.7325 -0.1526 5.6768 H 0 0 0 0 0 0 -2.1929 -1.9198 4.9303 H 0 0 0 0 0 0 -0.1669 -1.3503 3.6013 H 0 0 0 0 0 0 0.3059 1.0231 3.0165 H 0 0 0 0 0 0 0.0508 5.1849 7.8508 H 0 0 0 0 0 0 -0.7158 5.8395 6.4257 H 0 0 0 0 0 0 -1.1112 2.7460 7.9785 H 0 0 0 0 0 0 -4.4663 4.1427 8.9505 H 0 0 0 0 0 0 -5.9300 0.2904 10.0993 H 0 0 0 0 0 0 -3.7793 -0.7554 9.4435 H 0 0 0 0 0 0 -0.7679 0.7323 9.0995 H 0 0 0 0 0 0 -1.6413 -0.6505 8.4409 H 0 0 0 0 0 0 -1.2573 0.7123 7.3988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03496739 > 6.41795 > 8.31343e-05 > 1 > ZINC03496739-3783 $$$$ ZINC03496951 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7125 5.2997 3.8882 C 0 0 0 0 0 0 0.9992 3.8061 4.0486 C 0 0 0 0 0 0 -0.2173 3.0942 3.8735 O 0 0 0 0 0 0 -0.1685 1.7161 3.8104 C 0 0 0 0 0 0 0.9885 0.9577 4.1225 C 0 0 0 0 0 0 0.9764 -0.4466 4.0142 C 0 0 0 0 0 0 -0.1867 -1.1140 3.5894 C 0 0 0 0 0 0 -1.3434 -0.3743 3.2830 C 0 0 0 0 0 0 -1.3406 1.0312 3.4070 C 0 0 0 0 0 0 -2.5167 1.7452 3.0940 N 0 0 0 0 0 0 -3.2481 2.4384 3.9784 C 0 0 0 0 0 0 -4.3078 2.9471 3.3582 N 0 0 0 0 0 0 -4.1866 2.5100 2.0469 N 0 0 0 0 0 0 -3.1263 1.7718 1.8876 N 0 0 0 0 0 0 -2.9030 2.5733 5.7104 S 0 0 0 0 0 0 -3.7278 4.1676 6.0780 C 0 0 2 0 0 0 -4.7086 4.1616 5.6020 H 0 0 0 0 0 0 -2.9149 5.3452 5.5114 C 0 0 0 0 0 0 -4.0207 4.3789 7.5730 C 0 0 0 0 0 0 -4.5019 5.4468 7.9444 O 0 0 0 0 0 0 -3.7327 3.3518 8.3920 N 0 0 0 0 0 0 -3.8859 3.2211 9.7991 C 0 0 0 0 0 0 -3.7103 1.9305 10.3441 C 0 0 0 0 0 0 -3.8339 1.7155 11.7305 C 0 0 0 0 0 0 -4.1295 2.7914 12.5871 C 0 0 0 0 0 0 -4.2989 4.0828 12.0560 C 0 0 0 0 0 0 -4.1759 4.3007 10.6697 C 0 0 0 0 0 0 -4.2790 2.5273 14.2846 Cl 0 0 0 0 0 0 0.0058 5.6473 4.6404 H 0 0 0 0 0 0 1.6256 5.8857 3.9932 H 0 0 0 0 0 0 0.2889 5.5127 2.9064 H 0 0 0 0 0 0 1.7353 3.4975 3.3043 H 0 0 0 0 0 0 1.4118 3.6139 5.0401 H 0 0 0 0 0 0 1.9029 1.4304 4.4467 H 0 0 0 0 0 0 1.8660 -1.0129 4.2515 H 0 0 0 0 0 0 -0.1918 -2.1910 3.4974 H 0 0 0 0 0 0 -2.2375 -0.8841 2.9530 H 0 0 0 0 0 0 -1.9423 5.4183 5.9977 H 0 0 0 0 0 0 -2.7488 5.2399 4.4394 H 0 0 0 0 0 0 -3.4322 6.2934 5.6647 H 0 0 0 0 0 0 -3.3688 2.5469 7.9024 H 0 0 0 0 0 0 -3.4833 1.0905 9.7040 H 0 0 0 0 0 0 -3.7023 0.7248 12.1400 H 0 0 0 0 0 0 -4.5222 4.9101 12.7133 H 0 0 0 0 0 0 -4.3041 5.3082 10.3046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03496951 > 16_R_15_19_18_17 > 10.3241 > 0.000141439 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03496951-3784 $$$$ ZINC03496968 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.3462 1.6665 5.3008 C 0 0 0 0 0 0 -4.0723 0.8276 5.4033 C 0 0 0 0 0 0 -2.9728 1.6519 5.0442 O 0 0 0 0 0 0 -1.7578 1.0436 4.8223 C 0 0 0 0 0 0 -1.3870 -0.1900 5.4109 C 0 0 0 0 0 0 -0.1233 -0.7540 5.1468 C 0 0 0 0 0 0 0.7814 -0.0965 4.2918 C 0 0 0 0 0 0 0.4235 1.1310 3.7033 C 0 0 0 0 0 0 -0.8372 1.7013 3.9755 C 0 0 0 0 0 0 -1.1923 2.9266 3.3795 N 0 0 0 0 0 0 -1.0604 4.1196 3.9702 C 0 0 0 0 0 0 -1.5105 5.0641 3.1532 N 0 0 0 0 0 0 -1.9267 4.3706 2.0238 N 0 0 0 0 0 0 -1.7321 3.0887 2.1519 N 0 0 0 0 0 0 -0.3221 4.4064 5.5489 S 0 0 0 0 0 0 -1.6857 5.3519 6.3011 C 0 0 0 0 0 0 -2.7251 4.4585 6.9740 C 0 0 0 0 0 0 -3.9175 4.7313 6.8723 O 0 0 0 0 0 0 -2.2298 3.4152 7.6631 N 0 0 0 0 0 0 -2.9067 2.3868 8.3692 C 0 0 0 0 0 0 -2.1689 1.2209 8.6681 C 0 0 0 0 0 0 -2.7722 0.1513 9.3571 C 0 0 0 0 0 0 -4.1163 0.2428 9.7615 C 0 0 0 0 0 0 -4.8550 1.4071 9.4838 C 0 0 0 0 0 0 -4.2542 2.4788 8.7953 C 0 0 0 0 0 0 -4.9316 -1.2074 10.6822 Br 0 0 0 0 0 0 -5.3023 2.5275 5.9678 H 0 0 0 0 0 0 -5.4866 2.0404 4.2864 H 0 0 0 0 0 0 -6.2248 1.0801 5.5689 H 0 0 0 0 0 0 -3.9607 0.4558 6.4217 H 0 0 0 0 0 0 -4.1423 -0.0322 4.7349 H 0 0 0 0 0 0 -2.0574 -0.7170 6.0729 H 0 0 0 0 0 0 0.1504 -1.6973 5.5980 H 0 0 0 0 0 0 1.7474 -0.5350 4.0842 H 0 0 0 0 0 0 1.1130 1.6350 3.0410 H 0 0 0 0 0 0 -1.2712 6.0154 7.0596 H 0 0 0 0 0 0 -2.1685 5.9932 5.5627 H 0 0 0 0 0 0 -1.2294 3.3139 7.5820 H 0 0 0 0 0 0 -1.1377 1.1299 8.3590 H 0 0 0 0 0 0 -2.2067 -0.7422 9.5765 H 0 0 0 0 0 0 -5.8851 1.4788 9.8001 H 0 0 0 0 0 0 -4.8488 3.3597 8.6049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03496968 > 5.85863 > 0.000137026 > 1 > ZINC03496968-3785 $$$$ ZINC03497039 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.4617 3.7506 5.5995 C 0 0 0 0 0 0 -4.7782 2.3901 5.4601 C 0 0 0 0 0 0 -3.4111 2.6116 5.1459 O 0 0 0 0 0 0 -2.6448 1.5280 4.7776 C 0 0 0 0 0 0 -2.9927 0.1869 5.0741 C 0 0 0 0 0 0 -2.1527 -0.8725 4.6784 C 0 0 0 0 0 0 -0.9600 -0.6078 3.9795 C 0 0 0 0 0 0 -0.6056 0.7203 3.6774 C 0 0 0 0 0 0 -1.4418 1.7821 4.0804 C 0 0 0 0 0 0 -1.0863 3.1072 3.7628 N 0 0 0 0 0 0 -0.3723 3.9108 4.5589 C 0 0 0 0 0 0 -0.2324 5.0943 3.9743 N 0 0 0 0 0 0 -0.9102 4.9633 2.7690 N 0 0 0 0 0 0 -1.4194 3.7717 2.6347 N 0 0 0 0 0 0 0.3469 3.4522 6.1053 S 0 0 0 0 0 0 -0.3974 4.7668 7.1227 C 0 0 0 0 0 0 -1.7855 4.3910 7.6333 C 0 0 0 0 0 0 -2.6929 5.2160 7.5929 O 0 0 0 0 0 0 -1.8949 3.1422 8.1184 N 0 0 0 0 0 0 -3.0296 2.4379 8.6070 C 0 0 0 0 0 0 -4.2374 3.0764 8.9827 C 0 0 0 0 0 0 -5.3318 2.3209 9.4422 C 0 0 0 0 0 0 -5.2276 0.9231 9.5473 C 0 0 0 0 0 0 -4.0264 0.2801 9.1974 C 0 0 0 0 0 0 -2.9257 1.0291 8.7306 C 0 0 0 0 0 0 -1.6401 0.3016 8.3692 C 0 0 0 0 0 0 -6.8051 3.1070 9.8728 Cl 0 0 0 0 0 0 -5.3975 4.3168 4.6702 H 0 0 0 0 0 0 -6.5153 3.6364 5.8536 H 0 0 0 0 0 0 -4.9925 4.3464 6.3824 H 0 0 0 0 0 0 -4.8735 1.8342 6.3928 H 0 0 0 0 0 0 -5.2645 1.8139 4.6712 H 0 0 0 0 0 0 -3.8959 -0.0511 5.6153 H 0 0 0 0 0 0 -2.4275 -1.8921 4.9091 H 0 0 0 0 0 0 -0.3206 -1.4225 3.6698 H 0 0 0 0 0 0 0.3043 0.9264 3.1319 H 0 0 0 0 0 0 0.2439 4.9478 7.9849 H 0 0 0 0 0 0 -0.4445 5.7062 6.5704 H 0 0 0 0 0 0 -1.0527 2.5961 8.0269 H 0 0 0 0 0 0 -4.3553 4.1473 8.9236 H 0 0 0 0 0 0 -6.0695 0.3472 9.9031 H 0 0 0 0 0 0 -3.9569 -0.7938 9.2931 H 0 0 0 0 0 0 -0.8560 0.5405 9.0881 H 0 0 0 0 0 0 -1.7808 -0.7795 8.3734 H 0 0 0 0 0 0 -1.2955 0.5830 7.3739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03497039 > 5.96661 > 0.000107949 > 1 > ZINC03497039-3786 $$$$ ZINC03497055 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.9475 4.3431 5.8674 C 0 0 0 0 0 0 -4.2659 2.9899 5.6640 C 0 0 0 0 0 0 -2.8919 3.2273 5.3950 O 0 0 0 0 0 0 -2.1199 2.1660 4.9777 C 0 0 0 0 0 0 -2.4425 0.8132 5.2464 C 0 0 0 0 0 0 -1.5985 -0.2230 4.8009 C 0 0 0 0 0 0 -0.4276 0.0778 4.0797 C 0 0 0 0 0 0 -0.0979 1.4186 3.8065 C 0 0 0 0 0 0 -0.9374 2.4569 4.2605 C 0 0 0 0 0 0 -0.6074 3.7962 3.9764 N 0 0 0 0 0 0 0.0931 4.5915 4.7925 C 0 0 0 0 0 0 0.2016 5.7953 4.2437 N 0 0 0 0 0 0 -0.4804 5.6851 3.0387 N 0 0 0 0 0 0 -0.9636 4.4868 2.8713 N 0 0 0 0 0 0 0.8315 4.1012 6.3199 S 0 0 0 0 0 0 0.0729 5.3699 7.3851 C 0 0 0 0 0 0 -1.3008 4.9570 7.9080 C 0 0 0 0 0 0 -2.2034 5.7869 7.9686 O 0 0 0 0 0 0 -1.4093 3.6725 8.2897 N 0 0 0 0 0 0 -2.5402 2.9602 8.7655 C 0 0 0 0 0 0 -3.6806 3.5810 9.3273 C 0 0 0 0 0 0 -4.7678 2.7998 9.7618 C 0 0 0 0 0 0 -4.7273 1.3981 9.6486 C 0 0 0 0 0 0 -3.5862 0.7681 9.1055 C 0 0 0 0 0 0 -2.4959 1.5528 8.6759 C 0 0 0 0 0 0 -3.5278 -0.7424 8.9769 C 0 0 0 0 0 0 -6.2233 0.3741 10.2319 Br 0 0 0 0 0 0 -6.0091 4.2198 6.0802 H 0 0 0 0 0 0 -4.4996 4.8842 6.7012 H 0 0 0 0 0 0 -4.8513 4.9663 4.9780 H 0 0 0 0 0 0 -4.3877 2.3834 6.5612 H 0 0 0 0 0 0 -4.7333 2.4611 4.8317 H 0 0 0 0 0 0 -3.3305 0.5492 5.8007 H 0 0 0 0 0 0 -1.8536 -1.2525 5.0092 H 0 0 0 0 0 0 0.2147 -0.7191 3.7318 H 0 0 0 0 0 0 0.7959 1.6524 3.2458 H 0 0 0 0 0 0 0.7233 5.5389 8.2428 H 0 0 0 0 0 0 0.0003 6.3236 6.8606 H 0 0 0 0 0 0 -0.5825 3.1232 8.1102 H 0 0 0 0 0 0 -3.7458 4.6538 9.4324 H 0 0 0 0 0 0 -5.6396 3.2785 10.1826 H 0 0 0 0 0 0 -1.6273 1.0680 8.2541 H 0 0 0 0 0 0 -3.6198 -1.2088 9.9584 H 0 0 0 0 0 0 -4.3448 -1.1009 8.3500 H 0 0 0 0 0 0 -2.5895 -1.0731 8.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03497055 > 5.95742 > 8.41671e-05 > 1 > ZINC03497055-3787 $$$$ ZINC03497149 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.8794 2.9512 5.3690 C 0 0 0 0 0 0 -4.9120 1.7787 5.5331 C 0 0 0 0 0 0 -3.6055 2.2424 5.2279 O 0 0 0 0 0 0 -2.6099 1.3066 5.0533 C 0 0 0 0 0 0 -2.6753 -0.0101 5.5713 C 0 0 0 0 0 0 -1.6165 -0.9145 5.3573 C 0 0 0 0 0 0 -0.4836 -0.5178 4.6222 C 0 0 0 0 0 0 -0.4085 0.7878 4.1020 C 0 0 0 0 0 0 -1.4640 1.6963 4.3241 C 0 0 0 0 0 0 -1.3902 2.9955 3.7864 N 0 0 0 0 0 0 -0.9704 4.0714 4.4614 C 0 0 0 0 0 0 -1.0473 5.1381 3.6739 N 0 0 0 0 0 0 -1.5424 4.6441 2.4738 N 0 0 0 0 0 0 -1.7432 3.3584 2.5336 N 0 0 0 0 0 0 -0.3248 4.0650 6.1044 S 0 0 0 0 0 0 -1.3719 5.3836 6.7988 C 0 0 0 0 0 0 -2.7051 4.8649 7.3324 C 0 0 0 0 0 0 -3.7336 5.5012 7.1206 O 0 0 0 0 0 0 -2.6379 3.7227 8.0342 N 0 0 0 0 0 0 -3.6561 2.9543 8.6581 C 0 0 0 0 0 0 -4.9750 3.4221 8.8734 C 0 0 0 0 0 0 -5.9307 2.5935 9.4906 C 0 0 0 0 0 0 -5.5770 1.2977 9.9082 C 0 0 0 0 0 0 -4.2638 0.8303 9.7136 C 0 0 0 0 0 0 -3.3011 1.6542 9.0922 C 0 0 0 0 0 0 -1.6366 1.0771 8.8513 S 0 0 0 0 0 0 -1.5957 -0.7112 9.1507 C 0 0 0 0 0 0 -5.8670 3.3260 4.3454 H 0 0 0 0 0 0 -6.9003 2.6546 5.6080 H 0 0 0 0 0 0 -5.6078 3.7777 6.0257 H 0 0 0 0 0 0 -4.9554 1.4023 6.5553 H 0 0 0 0 0 0 -5.2015 0.9692 4.8610 H 0 0 0 0 0 0 -3.5252 -0.3414 6.1479 H 0 0 0 0 0 0 -1.6743 -1.9160 5.7588 H 0 0 0 0 0 0 0.3260 -1.2140 4.4551 H 0 0 0 0 0 0 0.4561 1.0939 3.5306 H 0 0 0 0 0 0 -0.8377 5.8478 7.6273 H 0 0 0 0 0 0 -1.5451 6.1717 6.0653 H 0 0 0 0 0 0 -1.7247 3.2875 8.0572 H 0 0 0 0 0 0 -5.2794 4.4131 8.5730 H 0 0 0 0 0 0 -6.9360 2.9583 9.6463 H 0 0 0 0 0 0 -6.3113 0.6656 10.3867 H 0 0 0 0 0 0 -4.0109 -0.1603 10.0551 H 0 0 0 0 0 0 -1.8062 -0.9328 10.1970 H 0 0 0 0 0 0 -2.3267 -1.2226 8.5244 H 0 0 0 0 0 0 -0.6071 -1.1040 8.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03497149 > 1.37553 > 0.000107853 > 1 > ZINC03497149-3788 $$$$ ZINC03497502 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4543 0.3789 -2.1012 C 0 0 0 0 0 0 0.5185 -0.0863 -1.0359 C 0 0 0 0 0 0 0.3499 0.2141 0.2863 C 0 0 0 0 0 0 -0.7445 -0.5923 0.7216 C 0 0 0 0 0 0 -1.2092 -1.3078 -0.2944 N 0 0 0 0 0 0 -0.4136 -1.0006 -1.4058 O 0 0 0 0 0 0 -1.3746 -0.7449 2.0367 C 0 0 0 0 0 0 -0.6033 -1.0924 3.1671 C 0 0 0 0 0 0 -1.2114 -1.2321 4.4304 C 0 0 0 0 0 0 -2.5983 -1.0305 4.5694 C 0 0 0 0 0 0 -3.3760 -0.6936 3.4447 C 0 0 0 0 0 0 -2.7652 -0.5540 2.1826 C 0 0 0 0 0 0 1.1474 1.1979 1.0496 C 0 0 0 0 0 0 2.1971 1.6900 0.6324 O 0 0 0 0 0 0 0.5926 1.5331 2.2252 O 0 0 0 0 0 0 1.1834 2.5173 3.0748 C 0 0 0 0 0 0 0.8253 3.9374 2.6095 C 0 0 0 0 0 0 0.0584 4.6148 3.2899 O 0 0 0 0 0 0 1.3942 4.3569 1.4671 N 0 0 0 0 0 0 1.2304 5.5749 0.7554 C 0 0 0 0 0 0 0.6893 6.7555 1.3199 C 0 0 0 0 0 0 0.5749 7.9226 0.5432 C 0 0 0 0 0 0 1.0030 7.9205 -0.7957 C 0 0 0 0 0 0 1.5516 6.7536 -1.3601 C 0 0 0 0 0 0 1.6736 5.5719 -0.5871 C 0 0 0 0 0 0 2.2039 4.3913 -1.0673 O 0 0 0 0 0 0 2.6967 4.3650 -2.3985 C 0 0 0 0 0 0 -0.0848 9.3598 1.2314 Cl 0 0 0 0 0 0 2.4876 0.1700 -1.8248 H 0 0 0 0 0 0 1.2494 -0.1208 -3.0480 H 0 0 0 0 0 0 1.3550 1.4529 -2.2564 H 0 0 0 0 0 0 0.4598 -1.2512 3.0615 H 0 0 0 0 0 0 -0.6152 -1.4959 5.2919 H 0 0 0 0 0 0 -3.0666 -1.1380 5.5373 H 0 0 0 0 0 0 -4.4410 -0.5433 3.5482 H 0 0 0 0 0 0 -3.3618 -0.2993 1.3182 H 0 0 0 0 0 0 0.7961 2.3677 4.0831 H 0 0 0 0 0 0 2.2668 2.4014 3.1411 H 0 0 0 0 0 0 1.9438 3.6606 0.9736 H 0 0 0 0 0 0 0.3605 6.7944 2.3469 H 0 0 0 0 0 0 0.9126 8.8190 -1.3884 H 0 0 0 0 0 0 1.8712 6.7932 -2.3897 H 0 0 0 0 0 0 3.1041 3.3765 -2.6106 H 0 0 0 0 0 0 1.9023 4.5562 -3.1211 H 0 0 0 0 0 0 3.5000 5.0889 -2.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03497502 > -18.0145 > 0.000131017 > 1 > ZINC03497502-3789 $$$$ ZINC03497818 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0077 0.1285 -2.7732 C 0 0 0 0 0 0 -0.0965 0.3270 -1.2689 C 0 0 0 0 0 0 0.3008 1.5626 -0.7147 C 0 0 0 0 0 0 0.2307 1.7764 0.6744 C 0 0 0 0 0 0 -0.2417 0.7542 1.5168 C 0 0 0 0 0 0 -0.6406 -0.4799 0.9704 C 0 0 0 0 0 0 -0.5642 -0.7090 -0.4220 C 0 0 0 0 0 0 -0.9649 -1.8759 -0.9672 N 0 0 0 0 0 0 -0.8571 -3.2036 -0.6305 C 0 0 0 0 0 0 -1.2632 -4.0140 -1.5868 N 0 0 0 0 0 0 -1.1636 -5.2955 -1.2340 C 0 0 0 0 0 0 -0.6860 -5.7860 -0.0959 N 0 0 0 0 0 0 -0.3194 -4.8307 0.7278 C 0 0 0 0 0 0 -0.3688 -3.5284 0.5574 N 0 0 0 0 0 0 0.1820 -5.2532 1.9164 N 0 0 0 0 0 0 -1.6334 -6.3194 -2.2556 C 0 0 0 0 0 0 -2.7577 -5.8793 -3.0048 O 0 0 0 0 0 0 -3.9468 -5.7622 -2.3889 C 0 0 0 0 0 0 -4.1352 -6.1202 -1.2256 O 0 0 0 0 0 0 -4.9877 -5.1562 -3.2762 C 0 0 0 0 0 0 -4.5721 -4.3064 -4.3311 C 0 0 0 0 0 0 -5.5095 -3.6954 -5.1791 C 0 0 0 0 0 0 -6.8801 -3.9263 -4.9869 C 0 0 0 0 0 0 -7.3114 -4.7682 -3.9462 C 0 0 0 0 0 0 -6.3777 -5.3927 -3.0782 C 0 0 0 0 0 0 -6.7704 -6.2426 -2.0638 O 0 0 0 0 0 0 -8.1537 -6.3756 -1.7712 C 0 0 0 0 0 0 -4.9770 -2.6602 -6.4510 Cl 0 0 0 0 0 0 -1.0024 -0.0088 -3.1975 H 0 0 0 0 0 0 0.4514 0.9876 -3.2625 H 0 0 0 0 0 0 0.5958 -0.7495 -3.0059 H 0 0 0 0 0 0 0.6624 2.3554 -1.3529 H 0 0 0 0 0 0 0.5370 2.7244 1.0929 H 0 0 0 0 0 0 -0.3013 0.9139 2.5832 H 0 0 0 0 0 0 -1.0085 -1.2493 1.6331 H 0 0 0 0 0 0 -1.2552 -1.7871 -1.9244 H 0 0 0 0 0 0 -0.0177 -6.2049 2.1729 H 0 0 0 0 0 0 0.2411 -4.5604 2.6436 H 0 0 0 0 0 0 -0.8134 -6.5155 -2.9458 H 0 0 0 0 0 0 -1.8606 -7.2648 -1.7600 H 0 0 0 0 0 0 -3.5244 -4.0983 -4.4934 H 0 0 0 0 0 0 -7.6013 -3.4572 -5.6397 H 0 0 0 0 0 0 -8.3739 -4.9221 -3.8407 H 0 0 0 0 0 0 -8.6932 -6.8391 -2.5980 H 0 0 0 0 0 0 -8.2741 -7.0189 -0.8996 H 0 0 0 0 0 0 -8.6075 -5.4125 -1.5338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03497818 > -227.583 > 0.000131328 > 1 > ZINC03497818-3790 $$$$ ZINC03498018 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4419 0.3199 -0.9359 C 0 0 0 0 0 0 -0.3820 1.5417 -0.0295 C 0 0 0 0 0 0 -0.3743 1.3848 1.1879 O 0 0 0 0 0 0 -0.3224 2.7307 -0.6536 N 0 0 0 0 0 0 -0.2667 4.0370 -0.0944 C 0 0 0 0 0 0 -0.6802 4.3460 1.2228 C 0 0 0 0 0 0 -0.6156 5.6687 1.7011 C 0 0 0 0 0 0 -0.1465 6.7110 0.8672 C 0 0 0 0 0 0 0.2627 6.4007 -0.4463 C 0 0 0 0 0 0 0.1960 5.0785 -0.9249 C 0 0 0 0 0 0 -0.0328 8.0670 1.2769 N 0 0 0 0 0 0 -0.5306 8.6968 2.3572 C 0 0 0 0 0 0 -1.2411 8.1677 3.2077 O 0 0 0 0 0 0 -0.1899 10.1838 2.4951 C 0 0 0 0 0 0 0.7374 10.5709 1.4830 O 0 0 0 0 0 0 1.1493 11.8506 1.4114 C 0 0 0 0 0 0 0.7565 12.7187 2.1899 O 0 0 0 0 0 0 2.1184 12.0720 0.2905 C 0 0 0 0 0 0 2.8406 10.9645 -0.2207 C 0 0 0 0 0 0 3.7621 11.1214 -1.2681 C 0 0 0 0 0 0 3.9819 12.3916 -1.8213 C 0 0 0 0 0 0 3.2775 13.5033 -1.3265 C 0 0 0 0 0 0 2.3394 13.3628 -0.2701 C 0 0 0 0 0 0 1.6153 14.4329 0.2155 O 0 0 0 0 0 0 1.9132 15.7405 -0.2523 C 0 0 0 0 0 0 4.6189 9.7529 -1.8724 Cl 0 0 0 0 0 0 -0.5193 -0.5899 -0.3395 H 0 0 0 0 0 0 -1.3112 0.3697 -1.5913 H 0 0 0 0 0 0 0.4591 0.2497 -1.5450 H 0 0 0 0 0 0 -0.2651 2.6848 -1.6575 H 0 0 0 0 0 0 -1.0575 3.5844 1.8888 H 0 0 0 0 0 0 -0.9294 5.8511 2.7176 H 0 0 0 0 0 0 0.6293 7.1751 -1.1040 H 0 0 0 0 0 0 0.5134 4.8728 -1.9365 H 0 0 0 0 0 0 0.4825 8.6789 0.6632 H 0 0 0 0 0 0 -1.1116 10.7631 2.4154 H 0 0 0 0 0 0 0.2310 10.3598 3.4867 H 0 0 0 0 0 0 2.7103 9.9755 0.1923 H 0 0 0 0 0 0 4.6909 12.5129 -2.6271 H 0 0 0 0 0 0 3.4740 14.4593 -1.7864 H 0 0 0 0 0 0 2.9568 16.0023 -0.0725 H 0 0 0 0 0 0 1.6886 15.8450 -1.3144 H 0 0 0 0 0 0 1.2969 16.4609 0.2854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03498018 > -9.34974 > 0.00010945 > 1 > ZINC03498018-3791 $$$$ ZINC03500372 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0651 1.8677 2.0660 C 0 0 0 0 0 0 -0.0581 1.4151 0.6051 C 0 0 0 0 0 0 -0.3419 2.3523 -0.4255 C 0 0 0 0 0 0 -0.3729 1.9240 -1.7735 C 0 0 0 0 0 0 -0.1440 0.5784 -2.1010 C 0 0 0 0 0 0 0.1453 -0.3475 -1.0859 C 0 0 0 0 0 0 0.2089 0.0558 0.2655 C 0 0 0 0 0 0 0.5617 -0.9609 1.2758 N 0 3 0 0 0 0 0.0539 -2.0717 1.1645 O 0 0 0 0 0 0 1.3682 -0.6614 2.1506 O 0 5 0 0 0 0 -0.5342 3.7180 -0.0745 N 0 0 0 0 0 0 -1.2296 4.6792 -0.7068 C 0 0 0 0 0 0 -1.8331 4.5181 -1.7642 O 0 0 0 0 0 0 -1.2584 6.0528 -0.0355 C 0 0 0 0 0 0 -0.6643 6.0684 1.6942 S 0 0 0 0 0 0 -0.8953 7.7776 2.0592 C 0 0 0 0 0 0 -1.3016 8.6998 1.1796 N 0 0 0 0 0 0 -1.3903 9.9627 1.7469 N 0 0 0 0 0 0 -1.0505 9.9589 3.0397 C 0 0 0 0 0 0 -0.5807 8.3917 3.6765 S 0 0 0 0 0 0 -1.0445 11.0757 3.8684 N 0 0 0 0 0 0 -1.2810 12.3866 3.6778 C 0 0 0 0 0 0 -0.5676 13.3287 4.4457 C 0 0 0 0 0 0 -0.8000 14.7082 4.2817 C 0 0 0 0 0 0 -1.7588 15.1679 3.3459 C 0 0 0 0 0 0 -2.4731 14.2204 2.5878 C 0 0 0 0 0 0 -2.2415 12.8416 2.7503 C 0 0 0 0 0 0 -2.0505 16.4951 3.1208 O 0 0 0 0 0 0 -1.3346 17.4739 3.8595 C 0 0 0 0 0 0 0.9406 2.1500 2.3788 H 0 0 0 0 0 0 -0.7313 2.7116 2.2420 H 0 0 0 0 0 0 -0.4184 1.0762 2.7270 H 0 0 0 0 0 0 -0.5667 2.6180 -2.5786 H 0 0 0 0 0 0 -0.1788 0.2612 -3.1334 H 0 0 0 0 0 0 0.3354 -1.3798 -1.3439 H 0 0 0 0 0 0 -0.1700 4.0061 0.8219 H 0 0 0 0 0 0 -0.6529 6.7344 -0.6338 H 0 0 0 0 0 0 -2.2832 6.4254 -0.0658 H 0 0 0 0 0 0 -0.6292 10.8753 4.7639 H 0 0 0 0 0 0 0.1713 13.0070 5.1645 H 0 0 0 0 0 0 -0.2281 15.3938 4.8869 H 0 0 0 0 0 0 -3.2091 14.5560 1.8724 H 0 0 0 0 0 0 -2.8133 12.1436 2.1568 H 0 0 0 0 0 0 -1.6728 18.4666 3.5627 H 0 0 0 0 0 0 -1.5112 17.3724 4.9311 H 0 0 0 0 0 0 -0.2633 17.4180 3.6616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03500372 > -1.34066 > 7.8629e-05 > 1 > ZINC03500372-3792 $$$$ ZINC03500447 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -12.9415 -8.3278 0.9661 C 0 0 0 0 0 0 -12.0389 -8.0396 -0.0914 O 0 0 0 0 0 0 -10.7901 -7.5571 0.2320 C 0 0 0 0 0 0 -9.9202 -7.2711 -0.8376 C 0 0 0 0 0 0 -8.6244 -6.7743 -0.6025 C 0 0 0 0 0 0 -8.1777 -6.5499 0.7165 C 0 0 0 0 0 0 -9.0400 -6.8410 1.7926 C 0 0 0 0 0 0 -10.3365 -7.3378 1.5559 C 0 0 0 0 0 0 -6.9408 -6.0886 0.9780 N 0 0 0 0 0 0 -6.0761 -5.2117 0.3323 C 0 0 0 0 0 0 -6.3130 -4.6275 -0.8465 N 0 0 0 0 0 0 -5.2682 -3.8045 -1.2410 N 0 0 0 0 0 0 -4.2723 -3.7907 -0.3481 C 0 0 0 0 0 0 -4.5427 -4.7876 1.0744 S 0 0 0 0 0 0 -2.7957 -2.8447 -0.5115 S 0 0 0 0 0 0 -2.7614 -2.6762 -2.3250 C 0 0 0 0 0 0 -1.5000 -1.9960 -2.8468 C 0 0 0 0 0 0 -0.9168 -2.4919 -3.8069 O 0 0 0 0 0 0 -1.1403 -0.8766 -2.1994 N 0 0 0 0 0 0 -0.0843 -0.0764 -2.4120 C 0 0 0 0 0 0 0.8149 -0.2552 -3.2315 O 0 0 0 0 0 0 -0.0153 1.0863 -1.4626 C 0 0 0 0 0 0 -1.1847 1.7809 -1.0684 C 0 0 0 0 0 0 -1.0986 2.8733 -0.1825 C 0 0 0 0 0 0 0.1546 3.2861 0.3086 C 0 0 0 0 0 0 1.3237 2.6130 -0.0935 C 0 0 0 0 0 0 1.2385 1.5215 -0.9798 C 0 0 0 0 0 0 -12.5497 -9.1048 1.6239 H 0 0 0 0 0 0 -13.1665 -7.4359 1.5524 H 0 0 0 0 0 0 -13.8798 -8.6926 0.5484 H 0 0 0 0 0 0 -10.2511 -7.4362 -1.8522 H 0 0 0 0 0 0 -7.9823 -6.5739 -1.4474 H 0 0 0 0 0 0 -8.7221 -6.6812 2.8121 H 0 0 0 0 0 0 -10.9643 -7.5426 2.4087 H 0 0 0 0 0 0 -6.6266 -6.3116 1.9088 H 0 0 0 0 0 0 -3.6307 -2.1109 -2.6625 H 0 0 0 0 0 0 -2.8359 -3.6685 -2.7730 H 0 0 0 0 0 0 -1.7219 -0.6078 -1.4277 H 0 0 0 0 0 0 -2.1536 1.4987 -1.4543 H 0 0 0 0 0 0 -1.9927 3.4032 0.1137 H 0 0 0 0 0 0 0.2213 4.1269 0.9843 H 0 0 0 0 0 0 2.2878 2.9366 0.2724 H 0 0 0 0 0 0 2.1405 1.0129 -1.2932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03500447 > -27.8237 > 8.97365e-05 > 1 > ZINC03500447-3793 $$$$ ZINC03500453 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3212 0.3500 1.0426 C 0 0 0 0 0 0 6.2276 -0.5226 0.3973 C 0 0 1 0 0 0 6.2713 -1.5181 0.8397 H 0 0 0 0 0 0 4.8247 -0.0034 0.7594 C 0 0 0 0 0 0 4.5726 0.2822 1.9281 O 0 0 0 0 0 0 3.9486 0.1117 -0.2540 N 0 0 0 0 0 0 2.5973 0.5523 -0.2555 C 0 0 0 0 0 0 1.7997 0.6579 0.9101 C 0 0 0 0 0 0 0.4617 1.0885 0.8194 C 0 0 0 0 0 0 -0.0950 1.4115 -0.4322 C 0 0 0 0 0 0 0.6882 1.2998 -1.5960 C 0 0 0 0 0 0 2.0262 0.8693 -1.5071 C 0 0 0 0 0 0 6.5060 -0.6838 -1.4090 S 0 0 0 0 0 0 7.8914 -1.7760 -1.4316 C 0 0 0 0 0 0 8.2314 -2.6086 -0.4413 N 0 0 0 0 0 0 9.3661 -3.3475 -0.7423 N 0 0 0 0 0 0 9.8438 -3.0633 -1.9577 C 0 0 0 0 0 0 8.9384 -1.8472 -2.8425 S 0 0 0 0 0 0 10.9671 -3.6478 -2.5325 N 0 0 0 0 0 0 11.8856 -4.5338 -2.1057 C 0 0 0 0 0 0 13.2111 -4.4224 -2.5714 C 0 0 0 0 0 0 14.1947 -5.3408 -2.1557 C 0 0 0 0 0 0 13.8638 -6.3934 -1.2674 C 0 0 0 0 0 0 12.5357 -6.5027 -0.8125 C 0 0 0 0 0 0 11.5519 -5.5853 -1.2267 C 0 0 0 0 0 0 14.7593 -7.3347 -0.8104 O 0 0 0 0 0 0 16.1100 -7.2387 -1.2377 C 0 0 0 0 0 0 7.3136 1.3601 0.6325 H 0 0 0 0 0 0 7.1795 0.4316 2.1214 H 0 0 0 0 0 0 8.3142 -0.0694 0.8847 H 0 0 0 0 0 0 4.3494 -0.1088 -1.1540 H 0 0 0 0 0 0 2.1876 0.4082 1.8861 H 0 0 0 0 0 0 -0.1374 1.1682 1.7148 H 0 0 0 0 0 0 -1.1218 1.7417 -0.4986 H 0 0 0 0 0 0 0.2622 1.5447 -2.5581 H 0 0 0 0 0 0 2.6111 0.7903 -2.4118 H 0 0 0 0 0 0 11.2260 -3.1935 -3.3934 H 0 0 0 0 0 0 13.4924 -3.6283 -3.2469 H 0 0 0 0 0 0 15.1972 -5.2151 -2.5333 H 0 0 0 0 0 0 12.2679 -7.3015 -0.1369 H 0 0 0 0 0 0 10.5420 -5.7042 -0.8629 H 0 0 0 0 0 0 16.1937 -7.3416 -2.3204 H 0 0 0 0 0 0 16.5602 -6.2948 -0.9273 H 0 0 0 0 0 0 16.6883 -8.0439 -0.7848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03500453 > 2_S_13_4_1_3 > -10.434 > 8.71975e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03500453-3794 $$$$ ZINC03500456 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4456 3.1164 -2.3595 C 0 0 0 0 0 0 -1.0610 1.8520 -1.7309 C 0 0 2 0 0 0 -1.4395 1.2152 -2.5310 H 0 0 0 0 0 0 -2.3073 2.2077 -0.9018 C 0 0 0 0 0 0 -3.1986 2.8767 -1.4198 O 0 0 0 0 0 0 -2.3411 1.7421 0.3592 N 0 0 0 0 0 0 -3.3299 1.8805 1.3716 C 0 0 0 0 0 0 -3.1658 1.0987 2.5359 C 0 0 0 0 0 0 -4.0936 1.1807 3.5922 C 0 0 0 0 0 0 -5.1952 2.0510 3.4965 C 0 0 0 0 0 0 -5.3647 2.8401 2.3437 C 0 0 0 0 0 0 -4.4378 2.7592 1.2863 C 0 0 0 0 0 0 0.2019 0.9057 -0.7949 S 0 0 0 0 0 0 1.1493 0.2243 -2.1181 C 0 0 0 0 0 0 0.7097 0.0495 -3.3693 N 0 0 0 0 0 0 1.6752 -0.5121 -4.1920 N 0 0 0 0 0 0 2.8153 -0.7533 -3.5374 C 0 0 0 0 0 0 2.8000 -0.3129 -1.8383 S 0 0 0 0 0 0 3.9581 -1.3112 -4.1002 N 0 0 0 0 0 0 4.2624 -1.7995 -5.3167 C 0 0 0 0 0 0 5.1730 -2.8707 -5.4150 C 0 0 0 0 0 0 5.5245 -3.3972 -6.6732 C 0 0 0 0 0 0 4.9716 -2.8533 -7.8585 C 0 0 0 0 0 0 4.0684 -1.7782 -7.7526 C 0 0 0 0 0 0 3.7158 -1.2515 -6.4959 C 0 0 0 0 0 0 5.2588 -3.3042 -9.1278 O 0 0 0 0 0 0 6.1529 -4.3987 -9.2645 C 0 0 0 0 0 0 -0.0428 3.7816 -1.5954 H 0 0 0 0 0 0 0.3609 2.8695 -3.0491 H 0 0 0 0 0 0 -1.1880 3.6790 -2.9278 H 0 0 0 0 0 0 -1.5301 1.1910 0.5996 H 0 0 0 0 0 0 -2.3272 0.4243 2.6290 H 0 0 0 0 0 0 -3.9602 0.5752 4.4768 H 0 0 0 0 0 0 -5.9083 2.1152 4.3059 H 0 0 0 0 0 0 -6.2071 3.5121 2.2673 H 0 0 0 0 0 0 -4.6001 3.3876 0.4240 H 0 0 0 0 0 0 4.6504 -1.5296 -3.4019 H 0 0 0 0 0 0 5.6079 -3.3069 -4.5281 H 0 0 0 0 0 0 6.2214 -4.2200 -6.7013 H 0 0 0 0 0 0 3.6406 -1.3516 -8.6476 H 0 0 0 0 0 0 3.0254 -0.4221 -6.4535 H 0 0 0 0 0 0 7.1414 -4.1572 -8.8718 H 0 0 0 0 0 0 5.7717 -5.2899 -8.7641 H 0 0 0 0 0 0 6.2682 -4.6387 -10.3215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03500456 > 2_R_13_4_1_3 > -10.3861 > 0.000111195 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03500456-3795 $$$$ ZINC03500490 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.6592 2.8867 2.4661 C 0 0 0 0 0 0 -7.5780 2.9442 1.2568 C 0 0 0 0 0 0 -8.9160 3.3570 1.4317 C 0 0 0 0 0 0 -9.7913 3.4210 0.3324 C 0 0 0 0 0 0 -9.3329 3.0676 -0.9489 C 0 0 0 0 0 0 -8.0002 2.6541 -1.1325 C 0 0 0 0 0 0 -7.1075 2.5967 -0.0346 C 0 0 0 0 0 0 -5.7569 2.1682 -0.1558 N 0 0 0 0 0 0 -4.9615 2.0784 -1.2353 C 0 0 0 0 0 0 -5.3086 2.3676 -2.3786 O 0 0 0 0 0 0 -3.5262 1.5828 -0.9843 C 0 0 1 0 0 0 -3.5047 0.5817 -1.4158 H 0 0 0 0 0 0 -2.5015 2.4605 -1.7283 C 0 0 0 0 0 0 -3.0984 1.4517 0.7956 S 0 0 0 0 0 0 -1.6973 0.3827 0.7169 C 0 0 0 0 0 0 -1.4350 -0.4695 -0.2802 N 0 0 0 0 0 0 -0.2655 -1.1842 -0.0666 N 0 0 0 0 0 0 0.3193 -0.8578 1.0900 C 0 0 0 0 0 0 -0.5258 0.3619 2.0279 S 0 0 0 0 0 0 1.5024 -1.4079 1.5713 N 0 0 0 0 0 0 2.3316 -2.3753 1.1383 C 0 0 0 0 0 0 3.0083 -3.1699 2.0853 C 0 0 0 0 0 0 3.8940 -4.1822 1.6672 C 0 0 0 0 0 0 4.1213 -4.4120 0.2881 C 0 0 0 0 0 0 3.4473 -3.6090 -0.6519 C 0 0 0 0 0 0 2.5616 -2.5974 -0.2355 C 0 0 0 0 0 0 4.9686 -5.3772 -0.2094 O 0 0 0 0 0 0 5.6488 -6.2135 0.7147 C 0 0 0 0 0 0 -5.7866 3.5227 2.3133 H 0 0 0 0 0 0 -7.1665 3.2299 3.3681 H 0 0 0 0 0 0 -6.3217 1.8648 2.6408 H 0 0 0 0 0 0 -9.2809 3.6279 2.4118 H 0 0 0 0 0 0 -10.8148 3.7382 0.4720 H 0 0 0 0 0 0 -10.0030 3.1101 -1.7951 H 0 0 0 0 0 0 -7.6884 2.3779 -2.1284 H 0 0 0 0 0 0 -5.2828 1.9545 0.7086 H 0 0 0 0 0 0 -2.4920 3.4768 -1.3337 H 0 0 0 0 0 0 -1.4926 2.0580 -1.6447 H 0 0 0 0 0 0 -2.7307 2.5231 -2.7931 H 0 0 0 0 0 0 1.6909 -1.1202 2.5180 H 0 0 0 0 0 0 2.8522 -3.0189 3.1431 H 0 0 0 0 0 0 4.3869 -4.7693 2.4260 H 0 0 0 0 0 0 3.6124 -3.7709 -1.7067 H 0 0 0 0 0 0 2.0676 -1.9964 -0.9846 H 0 0 0 0 0 0 6.3067 -5.6360 1.3654 H 0 0 0 0 0 0 4.9487 -6.7870 1.3237 H 0 0 0 0 0 0 6.2681 -6.9244 0.1677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03500490 > 11_R_14_9_13_12 > -14.5306 > 8.32107e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03500490-3796 $$$$ ZINC03500492 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3400 4.1692 4.1618 C 0 0 0 0 0 0 -3.4436 4.6367 3.2271 C 0 0 0 0 0 0 -4.7821 4.5945 3.6721 C 0 0 0 0 0 0 -5.8262 5.0199 2.8310 C 0 0 0 0 0 0 -5.5357 5.4947 1.5399 C 0 0 0 0 0 0 -4.2036 5.5409 1.0880 C 0 0 0 0 0 0 -3.1458 5.1046 1.9224 C 0 0 0 0 0 0 -1.7801 5.1463 1.5281 N 0 0 0 0 0 0 -1.2246 5.2365 0.3077 C 0 0 0 0 0 0 -1.8622 5.3119 -0.7407 O 0 0 0 0 0 0 0.3137 5.2368 0.2582 C 0 0 2 0 0 0 0.5773 6.2615 -0.0049 H 0 0 0 0 0 0 0.8310 4.2971 -0.8477 C 0 0 0 0 0 0 1.0967 4.8365 1.8692 S 0 0 0 0 0 0 2.7268 5.4559 1.6029 C 0 0 0 0 0 0 3.0548 6.4025 0.7165 N 0 0 0 0 0 0 4.4118 6.6894 0.7321 N 0 0 0 0 0 0 5.0694 5.9619 1.6403 C 0 0 0 0 0 0 4.0717 4.8463 2.5576 S 0 0 0 0 0 0 6.4363 6.0343 1.8857 N 0 0 0 0 0 0 7.4541 6.7168 1.3297 C 0 0 0 0 0 0 8.7311 6.1226 1.2834 C 0 0 0 0 0 0 9.8216 6.8142 0.7209 C 0 0 0 0 0 0 9.6509 8.1198 0.1986 C 0 0 0 0 0 0 8.3736 8.7098 0.2555 C 0 0 0 0 0 0 7.2829 8.0196 0.8168 C 0 0 0 0 0 0 10.6591 8.8679 -0.3677 O 0 0 0 0 0 0 11.9537 8.2914 -0.4560 C 0 0 0 0 0 0 -1.6602 4.9903 4.3904 H 0 0 0 0 0 0 -2.7461 3.7994 5.1036 H 0 0 0 0 0 0 -1.7702 3.3594 3.7049 H 0 0 0 0 0 0 -5.0176 4.2349 4.6632 H 0 0 0 0 0 0 -6.8493 4.9852 3.1768 H 0 0 0 0 0 0 -6.3337 5.8276 0.8925 H 0 0 0 0 0 0 -4.0185 5.9241 0.0959 H 0 0 0 0 0 0 -1.1040 5.0241 2.2667 H 0 0 0 0 0 0 1.9121 4.3683 -0.9616 H 0 0 0 0 0 0 0.5832 3.2578 -0.6306 H 0 0 0 0 0 0 0.3934 4.5443 -1.8161 H 0 0 0 0 0 0 6.7431 5.3073 2.5117 H 0 0 0 0 0 0 8.8898 5.1275 1.6713 H 0 0 0 0 0 0 10.7800 6.3196 0.7020 H 0 0 0 0 0 0 8.2288 9.7055 -0.1365 H 0 0 0 0 0 0 6.3193 8.5062 0.8497 H 0 0 0 0 0 0 12.3570 8.0643 0.5318 H 0 0 0 0 0 0 11.9458 7.3843 -1.0618 H 0 0 0 0 0 0 12.6308 8.9999 -0.9330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03500492 > 11_S_14_9_13_12 > -14.5407 > 9.36098e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03500492-3797 $$$$ ZINC03500516 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -13.0282 -4.8491 1.0334 C 0 0 0 0 0 0 -11.9793 -4.4410 1.8990 O 0 0 0 0 0 0 -10.7504 -4.1595 1.3444 C 0 0 0 0 0 0 -9.7342 -3.7406 2.2245 C 0 0 0 0 0 0 -8.4467 -3.4312 1.7472 C 0 0 0 0 0 0 -8.1555 -3.5329 0.3708 C 0 0 0 0 0 0 -9.1652 -3.9589 -0.5153 C 0 0 0 0 0 0 -10.4533 -4.2677 -0.0364 C 0 0 0 0 0 0 -6.9320 -3.2583 -0.1175 N 0 0 0 0 0 0 -5.9344 -2.3500 0.2201 C 0 0 0 0 0 0 -5.9796 -1.5091 1.2582 N 0 0 0 0 0 0 -4.8391 -0.7238 1.3443 N 0 0 0 0 0 0 -3.9655 -0.9915 0.3671 C 0 0 0 0 0 0 -4.4780 -2.2449 -0.7545 S 0 0 0 0 0 0 -2.4097 -0.1900 0.1564 S 0 0 0 0 0 0 -2.4451 0.9152 1.6131 C 0 0 0 0 0 0 -1.2074 1.7978 1.7837 C 0 0 0 0 0 0 -1.1138 2.4963 2.7893 O 0 0 0 0 0 0 -0.2884 1.7403 0.8035 N 0 0 0 0 0 0 0.9530 2.4207 0.6627 C 0 0 0 0 0 0 1.3448 3.5250 1.4558 C 0 0 0 0 0 0 2.5889 4.1453 1.2380 C 0 0 0 0 0 0 3.4511 3.6781 0.2285 C 0 0 0 0 0 0 3.0714 2.5795 -0.5802 C 0 0 0 0 0 0 1.8228 1.9667 -0.3521 C 0 0 0 0 0 0 3.8462 2.0564 -1.5926 O 0 0 0 0 0 0 5.1138 2.6474 -1.8391 C 0 0 0 0 0 0 -12.7827 -5.7804 0.5213 H 0 0 0 0 0 0 -13.9304 -5.0237 1.6195 H 0 0 0 0 0 0 -13.2585 -4.0793 0.2956 H 0 0 0 0 0 0 -9.9451 -3.6558 3.2802 H 0 0 0 0 0 0 -7.6903 -3.1198 2.4523 H 0 0 0 0 0 0 -8.9679 -4.0475 -1.5732 H 0 0 0 0 0 0 -11.1966 -4.5853 -0.7505 H 0 0 0 0 0 0 -6.7546 -3.6963 -1.0070 H 0 0 0 0 0 0 -2.5593 0.3146 2.5163 H 0 0 0 0 0 0 -3.3177 1.5664 1.5507 H 0 0 0 0 0 0 -0.5164 1.0748 0.0789 H 0 0 0 0 0 0 0.7095 3.9206 2.2338 H 0 0 0 0 0 0 2.8807 4.9863 1.8499 H 0 0 0 0 0 0 4.3960 4.1819 0.0942 H 0 0 0 0 0 0 1.5419 1.1293 -0.9736 H 0 0 0 0 0 0 5.6020 2.1223 -2.6600 H 0 0 0 0 0 0 5.0158 3.6942 -2.1296 H 0 0 0 0 0 0 5.7648 2.5729 -0.9670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03500516 > -9.34314 > 0.000102139 > 1 > ZINC03500516-3798 $$$$ ZINC03500518 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9908 4.3388 2.0562 C 0 0 0 0 0 0 2.6767 3.4555 0.8661 C 0 0 0 0 0 0 3.5625 3.4027 -0.2281 C 0 0 0 0 0 0 3.2645 2.5853 -1.3339 C 0 0 0 0 0 0 2.0844 1.8173 -1.3514 C 0 0 0 0 0 0 1.1901 1.8580 -0.2544 C 0 0 0 0 0 0 1.4940 2.6879 0.8466 C 0 0 0 0 0 0 -0.0286 1.1283 -0.1955 N 0 0 0 0 0 0 -0.4736 0.1133 -0.9571 C 0 0 0 0 0 0 0.1488 -0.3859 -1.8907 O 0 0 0 0 0 0 -1.8536 -0.4477 -0.6095 C 0 0 0 0 0 0 -2.6210 0.2638 0.8906 S 0 0 0 0 0 0 -4.1268 -0.6528 0.9036 C 0 0 0 0 0 0 -4.4835 -1.5538 -0.0186 N 0 0 0 0 0 0 -5.7234 -2.1158 0.2488 N 0 0 0 0 0 0 -6.2675 -1.6257 1.3670 C 0 0 0 0 0 0 -5.2995 -0.4158 2.1923 S 0 0 0 0 0 0 -7.5019 -2.0004 1.8867 N 0 0 0 0 0 0 -8.4820 -2.8251 1.4745 C 0 0 0 0 0 0 -9.8193 -2.5064 1.7850 C 0 0 0 0 0 0 -10.8688 -3.3543 1.3810 C 0 0 0 0 0 0 -10.5942 -4.5431 0.6613 C 0 0 0 0 0 0 -9.2551 -4.8586 0.3615 C 0 0 0 0 0 0 -8.2053 -4.0119 0.7641 C 0 0 0 0 0 0 -11.5560 -5.4288 0.2282 O 0 0 0 0 0 0 -12.9166 -5.1275 0.5004 C 0 0 0 0 0 0 4.0667 4.4779 2.1662 H 0 0 0 0 0 0 2.5293 5.3184 1.9298 H 0 0 0 0 0 0 2.6143 3.8968 2.9791 H 0 0 0 0 0 0 4.4707 3.9885 -0.2268 H 0 0 0 0 0 0 3.9410 2.5465 -2.1751 H 0 0 0 0 0 0 1.8870 1.2111 -2.2223 H 0 0 0 0 0 0 0.8195 2.7373 1.6890 H 0 0 0 0 0 0 -0.6573 1.3719 0.5558 H 0 0 0 0 0 0 -2.5101 -0.2813 -1.4642 H 0 0 0 0 0 0 -1.7583 -1.5272 -0.4860 H 0 0 0 0 0 0 -7.7774 -1.4127 2.6569 H 0 0 0 0 0 0 -10.0582 -1.6053 2.3299 H 0 0 0 0 0 0 -11.8773 -3.0691 1.6360 H 0 0 0 0 0 0 -9.0301 -5.7628 -0.1844 H 0 0 0 0 0 0 -7.1899 -4.2895 0.5227 H 0 0 0 0 0 0 -13.1073 -5.0802 1.5733 H 0 0 0 0 0 0 -13.2172 -4.1870 0.0367 H 0 0 0 0 0 0 -13.5482 -5.9144 0.0883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03500518 > -12.9294 > 7.81888e-05 > 1 > ZINC03500518-3799 $$$$ ZINC03500523 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6541 -2.5615 2.1035 C 0 0 0 0 0 0 -3.6363 -2.4986 0.9453 C 0 0 0 0 0 0 -4.9236 -3.0532 1.1081 C 0 0 0 0 0 0 -5.8557 -3.0115 0.0554 C 0 0 0 0 0 0 -5.5052 -2.4101 -1.1662 C 0 0 0 0 0 0 -4.2238 -1.8538 -1.3372 C 0 0 0 0 0 0 -3.2740 -1.8996 -0.2876 C 0 0 0 0 0 0 -1.9713 -1.3388 -0.3949 N 0 0 0 0 0 0 -1.2611 -0.9786 -1.4779 C 0 0 0 0 0 0 -1.6540 -1.0752 -2.6374 O 0 0 0 0 0 0 0.1370 -0.4163 -1.2161 C 0 0 0 0 0 0 0.7226 -0.5854 0.5088 S 0 0 0 0 0 0 2.3188 0.1437 0.3408 C 0 0 0 0 0 0 2.7931 0.6997 -0.7796 N 0 0 0 0 0 0 4.0790 1.1940 -0.6165 N 0 0 0 0 0 0 4.5387 1.0013 0.6238 C 0 0 0 0 0 0 3.4249 0.1839 1.7071 S 0 0 0 0 0 0 5.7924 1.3918 1.0818 N 0 0 0 0 0 0 6.8655 1.9632 0.5049 C 0 0 0 0 0 0 8.1526 1.6217 0.9663 C 0 0 0 0 0 0 9.2969 2.2111 0.3945 C 0 0 0 0 0 0 9.1696 3.1602 -0.6493 C 0 0 0 0 0 0 7.8799 3.5020 -1.0997 C 0 0 0 0 0 0 6.7356 2.9133 -0.5295 C 0 0 0 0 0 0 10.2314 3.7856 -1.2646 O 0 0 0 0 0 0 11.5446 3.4465 -0.8445 C 0 0 0 0 0 0 -2.3879 -1.5570 2.4333 H 0 0 0 0 0 0 -3.0781 -3.0917 2.9566 H 0 0 0 0 0 0 -1.7452 -3.0851 1.8054 H 0 0 0 0 0 0 -5.2057 -3.5154 2.0429 H 0 0 0 0 0 0 -6.8398 -3.4381 0.1853 H 0 0 0 0 0 0 -6.2194 -2.3712 -1.9757 H 0 0 0 0 0 0 -3.9966 -1.3897 -2.2849 H 0 0 0 0 0 0 -1.4615 -1.2440 0.4704 H 0 0 0 0 0 0 0.1344 0.6377 -1.4961 H 0 0 0 0 0 0 0.8363 -0.9221 -1.8832 H 0 0 0 0 0 0 5.9842 1.0294 2.0018 H 0 0 0 0 0 0 8.2799 0.8992 1.7586 H 0 0 0 0 0 0 10.2623 1.9170 0.7752 H 0 0 0 0 0 0 7.7671 4.2258 -1.8931 H 0 0 0 0 0 0 5.7622 3.2047 -0.8955 H 0 0 0 0 0 0 11.7035 3.6943 0.2058 H 0 0 0 0 0 0 11.7529 2.3875 -1.0028 H 0 0 0 0 0 0 12.2672 4.0150 -1.4298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03500523 > -16.5752 > 9.38596e-05 > 1 > ZINC03500523-3800 $$$$ ZINC03500525 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7378 3.7270 0.5603 C 0 0 0 0 0 0 1.7645 2.2415 0.2658 C 0 0 0 0 0 0 1.5045 1.7735 -1.0373 C 0 0 0 0 0 0 1.5303 0.3932 -1.3154 C 0 0 0 0 0 0 1.8138 -0.5385 -0.2876 C 0 0 0 0 0 0 2.0837 -0.0605 1.0127 C 0 0 0 0 0 0 2.0576 1.3197 1.2899 C 0 0 0 0 0 0 1.8736 -1.9452 -0.4842 N 0 0 0 0 0 0 1.4562 -2.6983 -1.5172 C 0 0 0 0 0 0 0.9123 -2.2605 -2.5274 O 0 0 0 0 0 0 1.6796 -4.2068 -1.3969 C 0 0 0 0 0 0 2.3189 -4.7655 0.2230 S 0 0 0 0 0 0 2.4013 -6.4993 -0.0847 C 0 0 0 0 0 0 2.0994 -7.0863 -1.2483 N 0 0 0 0 0 0 2.2573 -8.4637 -1.1977 N 0 0 0 0 0 0 2.6777 -8.8784 0.0014 C 0 0 0 0 0 0 2.9126 -7.6032 1.1849 S 0 0 0 0 0 0 2.9251 -10.2022 0.3484 N 0 0 0 0 0 0 2.7862 -11.3802 -0.2871 C 0 0 0 0 0 0 2.4479 -12.5252 0.4617 C 0 0 0 0 0 0 2.3080 -13.7767 -0.1693 C 0 0 0 0 0 0 2.5111 -13.9029 -1.5655 C 0 0 0 0 0 0 2.8564 -12.7558 -2.3056 C 0 0 0 0 0 0 2.9960 -11.5045 -1.6764 C 0 0 0 0 0 0 2.3964 -15.0847 -2.2635 O 0 0 0 0 0 0 2.0307 -16.2544 -1.5465 C 0 0 0 0 0 0 1.0214 4.2379 -0.0837 H 0 0 0 0 0 0 1.4517 3.9148 1.5955 H 0 0 0 0 0 0 2.7232 4.1616 0.3910 H 0 0 0 0 0 0 1.2854 2.4696 -1.8341 H 0 0 0 0 0 0 1.3351 0.0774 -2.3288 H 0 0 0 0 0 0 2.3098 -0.7492 1.8134 H 0 0 0 0 0 0 2.2639 1.6667 2.2920 H 0 0 0 0 0 0 2.2513 -2.4862 0.2799 H 0 0 0 0 0 0 0.7315 -4.7065 -1.5999 H 0 0 0 0 0 0 2.3735 -4.5082 -2.1824 H 0 0 0 0 0 0 3.1013 -10.3035 1.3349 H 0 0 0 0 0 0 2.2843 -12.4580 1.5269 H 0 0 0 0 0 0 2.0435 -14.6253 0.4416 H 0 0 0 0 0 0 3.0168 -12.8371 -3.3704 H 0 0 0 0 0 0 3.2686 -10.6477 -2.2747 H 0 0 0 0 0 0 2.7713 -16.5029 -0.7852 H 0 0 0 0 0 0 1.0516 -16.1452 -1.0782 H 0 0 0 0 0 0 1.9734 -17.0959 -2.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03500525 > -14.5311 > 7.43919e-05 > 1 > ZINC03500525-3801 $$$$ ZINC03500557 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -14.3336 9.1782 4.8186 C 0 0 0 0 0 0 -13.8101 7.9603 4.3100 O 0 0 0 0 0 0 -12.4458 7.8532 4.1545 C 0 0 0 0 0 0 -11.9536 6.6275 3.6663 C 0 0 0 0 0 0 -10.5735 6.4272 3.4755 C 0 0 0 0 0 0 -9.6576 7.4567 3.7768 C 0 0 0 0 0 0 -10.1431 8.6889 4.2586 C 0 0 0 0 0 0 -11.5243 8.8878 4.4496 C 0 0 0 0 0 0 -8.3333 7.3039 3.5932 N 0 0 0 0 0 0 -7.4558 6.2309 3.7074 C 0 0 0 0 0 0 -7.8099 4.9764 4.0032 N 0 0 0 0 0 0 -6.7176 4.1220 4.0465 N 0 0 0 0 0 0 -5.5686 4.7558 3.7856 C 0 0 0 0 0 0 -5.7351 6.4759 3.4607 S 0 0 0 0 0 0 -3.9796 3.9947 3.7533 S 0 0 0 0 0 0 -4.4620 2.2800 4.1673 C 0 0 0 0 0 0 -3.3062 1.2802 4.2382 C 0 0 0 0 0 0 -3.5527 0.1133 4.5318 O 0 0 0 0 0 0 -2.0803 1.7577 3.9685 N 0 0 0 0 0 0 -0.8124 1.1194 3.9429 C 0 0 0 0 0 0 -0.6041 -0.2536 4.2189 C 0 0 0 0 0 0 0.6926 -0.7969 4.1683 C 0 0 0 0 0 0 1.7869 0.0234 3.8429 C 0 0 0 0 0 0 1.5865 1.3890 3.5673 C 0 0 0 0 0 0 0.2849 1.9486 3.6149 C 0 0 0 0 0 0 0.0097 3.2778 3.3572 O 0 0 0 0 0 0 1.0908 4.1359 3.0237 C 0 0 0 0 0 0 -15.4184 9.1006 4.8908 H 0 0 0 0 0 0 -13.9512 9.3901 5.8179 H 0 0 0 0 0 0 -14.1066 10.0161 4.1582 H 0 0 0 0 0 0 -12.6442 5.8303 3.4346 H 0 0 0 0 0 0 -10.2327 5.4765 3.0929 H 0 0 0 0 0 0 -9.4635 9.4941 4.4947 H 0 0 0 0 0 0 -11.8513 9.8448 4.8246 H 0 0 0 0 0 0 -7.8440 8.1791 3.4985 H 0 0 0 0 0 0 -5.1751 1.9185 3.4256 H 0 0 0 0 0 0 -4.9729 2.2738 5.1308 H 0 0 0 0 0 0 -2.0485 2.7439 3.7456 H 0 0 0 0 0 0 -1.4195 -0.9131 4.4719 H 0 0 0 0 0 0 0.8440 -1.8455 4.3802 H 0 0 0 0 0 0 2.7821 -0.3956 3.8045 H 0 0 0 0 0 0 2.4507 1.9858 3.3215 H 0 0 0 0 0 0 1.5904 3.8114 2.1099 H 0 0 0 0 0 0 1.8186 4.1939 3.8342 H 0 0 0 0 0 0 0.7103 5.1425 2.8507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03500557 > -18.0956 > 0.000124949 > 1 > ZINC03500557-3802 $$$$ ZINC03500619 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.9192 -1.4852 -2.1272 C 0 0 0 0 0 0 -12.2457 -0.7467 -0.9591 O 0 0 0 0 0 0 -11.2989 0.1139 -0.4402 C 0 0 0 0 0 0 -9.9702 0.2035 -0.9222 C 0 0 0 0 0 0 -9.0533 1.1172 -0.3516 C 0 0 0 0 0 0 -9.4688 1.9298 0.7229 C 0 0 0 0 0 0 -10.7908 1.8533 1.2240 C 0 0 0 0 0 0 -11.6932 0.9399 0.6369 C 0 0 0 0 0 0 -12.9768 0.8762 1.1142 O 0 0 0 0 0 0 -13.1853 -0.1951 2.0183 C 0 0 0 0 0 0 -11.2607 2.6173 2.2733 O 0 0 0 0 0 0 -10.4087 3.6088 2.8252 C 0 0 0 0 0 0 -7.7013 1.2493 -0.7777 N 0 0 0 0 0 0 -7.1101 0.8578 -1.9206 C 0 0 0 0 0 0 -7.6850 0.2812 -2.8398 O 0 0 0 0 0 0 -5.6198 1.1698 -2.0594 C 0 0 0 0 0 0 -4.9509 2.2984 -0.7877 S 0 0 0 0 0 0 -3.2828 2.3615 -1.3542 C 0 0 0 0 0 0 -2.7302 1.6693 -2.3680 N 0 0 0 0 0 0 -1.3569 2.0415 -2.4564 N 0 0 0 0 0 0 -1.1677 2.9201 -1.5066 C 0 0 0 0 0 0 -2.3163 3.1107 -0.8491 N 0 0 0 0 0 0 -2.1606 4.0126 0.1404 C 0 0 0 0 0 0 -3.0281 4.5461 1.0885 C 0 0 0 0 0 0 -2.4645 5.4908 1.9730 C 0 0 0 0 0 0 -1.1038 5.8624 1.8899 C 0 0 0 0 0 0 -0.2397 5.3089 0.9194 C 0 0 0 0 0 0 -0.8016 4.3788 0.0511 C 0 0 0 0 0 0 -0.2045 3.6911 -0.9750 N 0 0 0 0 0 0 0.7650 3.7853 -1.2340 H 0 0 0 0 0 0 -11.6332 -0.8282 -2.9500 H 0 0 0 0 0 0 -11.1156 -2.1975 -1.9363 H 0 0 0 0 0 0 -12.7921 -2.0533 -2.4484 H 0 0 0 0 0 0 -9.6512 -0.4376 -1.7267 H 0 0 0 0 0 0 -8.7575 2.6155 1.1549 H 0 0 0 0 0 0 -13.0296 -1.1623 1.5391 H 0 0 0 0 0 0 -12.5171 -0.1193 2.8773 H 0 0 0 0 0 0 -14.2103 -0.1659 2.3872 H 0 0 0 0 0 0 -10.9459 4.1488 3.6049 H 0 0 0 0 0 0 -9.5242 3.1640 3.2827 H 0 0 0 0 0 0 -10.1024 4.3362 2.0723 H 0 0 0 0 0 0 -7.0841 1.7650 -0.1671 H 0 0 0 0 0 0 -5.4509 1.6040 -3.0457 H 0 0 0 0 0 0 -5.0716 0.2275 -2.0296 H 0 0 0 0 0 0 -4.0683 4.2640 1.1533 H 0 0 0 0 0 0 -3.0889 5.9408 2.7317 H 0 0 0 0 0 0 -0.7130 6.5899 2.5870 H 0 0 0 0 0 0 0.7992 5.6003 0.8644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC03500619 > 31.4983 > 0.000113566 > 1 > ZINC03500619-3803 $$$$ ZINC03500627 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -10.3717 3.1896 -2.7944 C 0 0 0 0 0 0 -9.5175 2.9937 -1.5176 C 0 0 0 0 0 0 -8.9918 4.4020 -1.1561 C 0 0 0 0 0 0 -8.3561 2.0634 -1.9359 C 0 0 0 0 0 0 -10.3231 2.3761 -0.3362 C 0 0 0 0 0 0 -11.6901 2.0341 -0.5238 C 0 0 0 0 0 0 -12.4644 1.4694 0.5041 C 0 0 0 0 0 0 -11.8890 1.2215 1.7567 C 0 0 0 0 0 0 -10.5422 1.5465 1.9763 C 0 0 0 0 0 0 -9.7526 2.1338 0.9560 C 0 0 0 0 0 0 -8.3817 2.4264 1.2013 N 0 0 0 0 0 0 -7.7514 2.7363 2.3492 C 0 0 0 0 0 0 -8.2981 2.8087 3.4469 O 0 0 0 0 0 0 -6.2519 3.0210 2.2534 C 0 0 0 0 0 0 -5.6309 3.3002 0.5596 S 0 0 0 0 0 0 -3.9404 3.6069 0.9461 C 0 0 0 0 0 0 -3.3398 3.5322 2.1484 N 0 0 0 0 0 0 -1.9636 3.8618 1.9719 N 0 0 0 0 0 0 -1.8211 4.1101 0.6958 C 0 0 0 0 0 0 -3.0001 3.9577 0.0845 N 0 0 0 0 0 0 -2.8946 4.2055 -1.2360 C 0 0 0 0 0 0 -3.8086 4.1860 -2.2851 C 0 0 0 0 0 0 -3.2902 4.5151 -3.5561 C 0 0 0 0 0 0 -1.9274 4.8418 -3.7374 C 0 0 0 0 0 0 -1.0159 4.8559 -2.6585 C 0 0 0 0 0 0 -1.5332 4.5308 -1.4089 C 0 0 0 0 0 0 -0.8859 4.4659 -0.2007 N 0 0 0 0 0 0 0.0950 4.6573 -0.0704 H 0 0 0 0 0 0 -11.2138 3.8610 -2.6204 H 0 0 0 0 0 0 -9.7864 3.6289 -3.6031 H 0 0 0 0 0 0 -10.7612 2.2438 -3.1736 H 0 0 0 0 0 0 -8.2834 4.4122 -0.3327 H 0 0 0 0 0 0 -8.4818 4.8650 -2.0015 H 0 0 0 0 0 0 -9.8139 5.0611 -0.8741 H 0 0 0 0 0 0 -8.7326 1.0803 -2.2219 H 0 0 0 0 0 0 -7.8168 2.4648 -2.7945 H 0 0 0 0 0 0 -7.6158 1.9025 -1.1580 H 0 0 0 0 0 0 -12.1960 2.1912 -1.4619 H 0 0 0 0 0 0 -13.5013 1.2219 0.3279 H 0 0 0 0 0 0 -12.4752 0.7802 2.5495 H 0 0 0 0 0 0 -10.1275 1.3249 2.9482 H 0 0 0 0 0 0 -7.8017 2.5176 0.3812 H 0 0 0 0 0 0 -5.7170 2.1822 2.6999 H 0 0 0 0 0 0 -6.0304 3.8986 2.8621 H 0 0 0 0 0 0 -4.8505 3.9371 -2.1486 H 0 0 0 0 0 0 -3.9518 4.5174 -4.4106 H 0 0 0 0 0 0 -1.5722 5.0878 -4.7280 H 0 0 0 0 0 0 0.0240 5.1074 -2.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03500627 > 16.4029 > 0.00014094 > 1 > ZINC03500627-3804 $$$$ ZINC03500660 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.4314 5.6400 -2.2844 C 0 0 0 0 0 0 -5.2690 4.2550 -1.6321 C 0 0 1 0 0 0 -5.3331 3.5255 -2.4395 H 0 0 0 0 0 0 -3.8934 4.1001 -0.9592 C 0 0 0 0 0 0 -3.2383 5.1012 -0.6710 O 0 0 0 0 0 0 -3.4768 2.8481 -0.7071 N 0 0 0 0 0 0 -2.2797 2.4386 -0.0622 C 0 0 0 0 0 0 -1.0641 3.1552 -0.1758 C 0 0 0 0 0 0 0.0978 2.6866 0.4628 C 0 0 0 0 0 0 0.0552 1.4974 1.2107 C 0 0 0 0 0 0 -1.1469 0.7729 1.3173 C 0 0 0 0 0 0 -2.3248 1.2348 0.6774 C 0 0 0 0 0 0 -3.5375 0.5801 0.7410 O 0 0 0 0 0 0 -3.5897 -0.6706 1.4118 C 0 0 0 0 0 0 1.5770 3.5625 0.3239 Cl 0 0 0 0 0 0 -6.6361 3.9709 -0.4589 S 0 0 0 0 0 0 -6.6276 2.2099 -0.3901 C 0 0 0 0 0 0 -6.0992 1.3521 -1.2851 N 0 0 0 0 0 0 -6.3531 0.0276 -0.8270 N 0 0 0 0 0 0 -7.0043 0.1632 0.2994 C 0 0 0 0 0 0 -7.1633 1.4640 0.5611 N 0 0 0 0 0 0 -7.8263 1.6452 1.7198 C 0 0 0 0 0 0 -8.2305 2.7782 2.4185 C 0 0 0 0 0 0 -8.9194 2.5398 3.6270 C 0 0 0 0 0 0 -9.1762 1.2283 4.0862 C 0 0 0 0 0 0 -8.7568 0.0909 3.3612 C 0 0 0 0 0 0 -8.0773 0.3331 2.1719 C 0 0 0 0 0 0 -7.5608 -0.5707 1.2777 N 0 0 0 0 0 0 -7.6281 -1.5708 1.3803 H 0 0 0 0 0 0 -4.6186 5.8465 -2.9818 H 0 0 0 0 0 0 -6.3671 5.7044 -2.8392 H 0 0 0 0 0 0 -5.4330 6.4331 -1.5354 H 0 0 0 0 0 0 -4.1392 2.1017 -0.8874 H 0 0 0 0 0 0 -1.0046 4.0649 -0.7546 H 0 0 0 0 0 0 0.9493 1.1401 1.7002 H 0 0 0 0 0 0 -1.1367 -0.1353 1.8991 H 0 0 0 0 0 0 -3.3577 -0.5631 2.4720 H 0 0 0 0 0 0 -4.5955 -1.0817 1.3378 H 0 0 0 0 0 0 -2.9081 -1.3936 0.9617 H 0 0 0 0 0 0 -8.0343 3.7815 2.0690 H 0 0 0 0 0 0 -9.2581 3.3816 4.2142 H 0 0 0 0 0 0 -9.7078 1.0917 5.0172 H 0 0 0 0 0 0 -8.9587 -0.9071 3.7218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03500660 > 2_S_16_4_1_3 > 4.54268 > 0.000133594 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03500660-3805 $$$$ ZINC03500662 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.6601 -1.6326 -2.8531 C 0 0 0 0 0 0 -5.0192 -0.6347 -1.8702 C 0 0 2 0 0 0 -5.2234 0.3774 -2.2204 H 0 0 0 0 0 0 -3.4846 -0.7462 -1.8874 C 0 0 0 0 0 0 -2.8966 -0.8270 -2.9636 O 0 0 0 0 0 0 -2.8718 -0.7419 -0.6928 N 0 0 0 0 0 0 -1.4971 -0.8257 -0.3446 C 0 0 0 0 0 0 -0.4356 -0.8719 -1.2813 C 0 0 0 0 0 0 0.8966 -0.9523 -0.8371 C 0 0 0 0 0 0 1.1779 -0.9854 0.5397 C 0 0 0 0 0 0 0.1284 -0.9372 1.4762 C 0 0 0 0 0 0 -1.2180 -0.8561 1.0412 C 0 0 0 0 0 0 -2.3002 -0.8035 1.8979 O 0 0 0 0 0 0 -2.0538 -0.8222 3.2964 C 0 0 0 0 0 0 2.1887 -1.0094 -1.9780 Cl 0 0 0 0 0 0 -5.7454 -0.8170 -0.1973 S 0 0 0 0 0 0 -7.2875 0.0087 -0.4302 C 0 0 0 0 0 0 -7.6674 0.7918 -1.4578 N 0 0 0 0 0 0 -8.9957 1.2415 -1.2016 N 0 0 0 0 0 0 -9.3302 0.7147 -0.0527 C 0 0 0 0 0 0 -8.3118 -0.0192 0.4072 N 0 0 0 0 0 0 -8.6197 -0.5798 1.5937 C 0 0 0 0 0 0 -7.9222 -1.4118 2.4641 C 0 0 0 0 0 0 -8.6122 -1.7905 3.6358 C 0 0 0 0 0 0 -9.9278 -1.3456 3.8964 C 0 0 0 0 0 0 -10.6185 -0.5011 2.9993 C 0 0 0 0 0 0 -9.9330 -0.1322 1.8466 C 0 0 0 0 0 0 -10.3546 0.6682 0.8152 N 0 0 0 0 0 0 -11.2610 1.1064 0.7695 H 0 0 0 0 0 0 -6.7391 -1.4939 -2.9152 H 0 0 0 0 0 0 -5.2643 -1.5069 -3.8620 H 0 0 0 0 0 0 -5.4707 -2.6625 -2.5500 H 0 0 0 0 0 0 -3.4991 -0.6959 0.0995 H 0 0 0 0 0 0 -0.6114 -0.8460 -2.3452 H 0 0 0 0 0 0 2.2026 -1.0470 0.8756 H 0 0 0 0 0 0 0.3858 -0.9638 2.5234 H 0 0 0 0 0 0 -3.0033 -0.7703 3.8292 H 0 0 0 0 0 0 -1.5554 -1.7433 3.6015 H 0 0 0 0 0 0 -1.4547 0.0347 3.6076 H 0 0 0 0 0 0 -6.9172 -1.7539 2.2664 H 0 0 0 0 0 0 -8.1221 -2.4369 4.3499 H 0 0 0 0 0 0 -10.4196 -1.6600 4.8059 H 0 0 0 0 0 0 -11.6245 -0.1672 3.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03500662 > 2_R_16_4_1_3 > 8.616 > 0.000147293 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03500662-3806 $$$$ ZINC03500712 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.1193 1.8582 3.1184 C 0 0 0 0 0 0 5.9364 2.6979 2.1179 C 0 0 1 0 0 0 6.0998 3.6864 2.5479 H 0 0 0 0 0 0 7.3500 2.1201 1.9291 C 0 0 0 0 0 0 7.9765 1.7228 2.9093 O 0 0 0 0 0 0 7.8169 2.0838 0.6687 N 0 0 0 0 0 0 9.0616 1.6200 0.1638 C 0 0 0 0 0 0 9.1535 1.4041 -1.2255 C 0 0 0 0 0 0 10.3570 0.9593 -1.8049 C 0 0 0 0 0 0 11.5037 0.7235 -1.0111 C 0 0 0 0 0 0 11.4072 0.9519 0.3815 C 0 0 0 0 0 0 10.2055 1.3978 0.9642 C 0 0 0 0 0 0 12.6647 0.2930 -1.5709 N 0 0 0 0 0 0 13.7650 -0.2587 -0.7835 C 0 0 0 0 0 0 12.9199 0.3422 -3.0086 C 0 0 0 0 0 0 5.0173 2.9037 0.5454 S 0 0 0 0 0 0 3.8203 4.1012 1.0431 C 0 0 0 0 0 0 3.8647 4.9281 2.1048 N 0 0 0 0 0 0 2.6812 5.7225 2.0940 N 0 0 0 0 0 0 2.0077 5.3368 1.0419 C 0 0 0 0 0 0 2.6871 4.3708 0.4151 N 0 0 0 0 0 0 2.0219 3.9456 -0.6774 C 0 0 0 0 0 0 2.2934 2.9814 -1.6432 C 0 0 0 0 0 0 1.3188 2.8333 -2.6534 C 0 0 0 0 0 0 0.1457 3.6208 -2.6710 C 0 0 0 0 0 0 -0.1114 4.5942 -1.6803 C 0 0 0 0 0 0 0.8529 4.7346 -0.6878 C 0 0 0 0 0 0 0.8634 5.5896 0.3851 N 0 0 0 0 0 0 0.1325 6.2524 0.5909 H 0 0 0 0 0 0 5.6378 1.7620 4.0735 H 0 0 0 0 0 0 4.1524 2.3152 3.3270 H 0 0 0 0 0 0 4.9408 0.8525 2.7372 H 0 0 0 0 0 0 7.1405 2.3902 -0.0152 H 0 0 0 0 0 0 8.2986 1.5701 -1.8639 H 0 0 0 0 0 0 10.3770 0.7930 -2.8705 H 0 0 0 0 0 0 12.2562 0.8023 1.0299 H 0 0 0 0 0 0 10.1932 1.5695 2.0295 H 0 0 0 0 0 0 14.3167 0.5404 -0.2867 H 0 0 0 0 0 0 13.3910 -0.9441 -0.0216 H 0 0 0 0 0 0 14.4682 -0.8211 -1.3989 H 0 0 0 0 0 0 12.5862 1.2917 -3.4294 H 0 0 0 0 0 0 13.9818 0.2483 -3.2394 H 0 0 0 0 0 0 12.3923 -0.4656 -3.5173 H 0 0 0 0 0 0 3.1884 2.3774 -1.6312 H 0 0 0 0 0 0 1.4737 2.0994 -3.4314 H 0 0 0 0 0 0 -0.5749 3.4745 -3.4630 H 0 0 0 0 0 0 -1.0120 5.1904 -1.7027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03500712 > 2_S_16_4_1_3 > 12.1923 > 0.000103625 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03500712-3807 $$$$ ZINC03500714 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7182 3.6332 -0.9426 C 0 0 0 0 0 0 0.1984 2.3115 -0.3456 C 0 0 2 0 0 0 -0.3311 1.7639 -1.1257 H 0 0 0 0 0 0 -0.8656 2.5688 0.7357 C 0 0 0 0 0 0 -1.7269 3.4247 0.5443 O 0 0 0 0 0 0 -0.7770 1.8219 1.8503 N 0 0 0 0 0 0 -1.5894 1.8109 3.0163 C 0 0 0 0 0 0 -2.8747 2.3950 3.0903 C 0 0 0 0 0 0 -3.6218 2.3250 4.2816 C 0 0 0 0 0 0 -3.1125 1.6688 5.4266 C 0 0 0 0 0 0 -1.8293 1.0800 5.3399 C 0 0 0 0 0 0 -1.0800 1.1470 4.1499 C 0 0 0 0 0 0 -3.8353 1.6026 6.5755 N 0 0 0 0 0 0 -3.2519 1.2227 7.8600 C 0 0 0 0 0 0 -5.2618 1.9144 6.6317 C 0 0 0 0 0 0 1.5924 1.2728 0.2357 S 0 0 0 0 0 0 2.2063 0.6873 -1.3119 C 0 0 0 0 0 0 1.5711 0.6550 -2.4987 N 0 0 0 0 0 0 2.4598 0.0883 -3.4584 N 0 0 0 0 0 0 3.5572 -0.1865 -2.8031 C 0 0 0 0 0 0 3.4058 0.1699 -1.5234 N 0 0 0 0 0 0 4.5202 -0.0979 -0.8141 C 0 0 0 0 0 0 4.8655 0.0812 0.5219 C 0 0 0 0 0 0 6.1639 -0.3396 0.8818 C 0 0 0 0 0 0 7.0474 -0.9054 -0.0647 C 0 0 0 0 0 0 6.6775 -1.0779 -1.4169 C 0 0 0 0 0 0 5.3969 -0.6609 -1.7647 C 0 0 0 0 0 0 4.7816 -0.7068 -2.9900 N 0 0 0 0 0 0 5.2097 -1.0681 -3.8278 H 0 0 0 0 0 0 1.2460 4.2245 -0.1940 H 0 0 0 0 0 0 1.4009 3.4551 -1.7729 H 0 0 0 0 0 0 -0.0993 4.2438 -1.3290 H 0 0 0 0 0 0 0.0305 1.2162 1.8597 H 0 0 0 0 0 0 -3.3169 2.9005 2.2457 H 0 0 0 0 0 0 -4.5925 2.7954 4.2955 H 0 0 0 0 0 0 -1.4017 0.5569 6.1808 H 0 0 0 0 0 0 -0.1056 0.6828 4.1217 H 0 0 0 0 0 0 -2.2865 1.7090 8.0062 H 0 0 0 0 0 0 -3.8844 1.5141 8.6995 H 0 0 0 0 0 0 -3.1056 0.1430 7.9080 H 0 0 0 0 0 0 -5.7899 1.4672 5.7884 H 0 0 0 0 0 0 -5.7303 1.5313 7.5391 H 0 0 0 0 0 0 -5.4175 2.9936 6.6024 H 0 0 0 0 0 0 4.1927 0.5146 1.2468 H 0 0 0 0 0 0 6.4898 -0.2255 1.9059 H 0 0 0 0 0 0 8.0330 -1.2140 0.2537 H 0 0 0 0 0 0 7.3611 -1.5110 -2.1326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03500714 > 2_R_16_4_1_3 > 12.204 > 0.000122029 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03500714-3808 $$$$ ZINC03500751 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.7156 1.4706 -3.4866 C 0 0 0 0 0 0 -8.2253 1.8136 -1.7740 S 0 0 0 0 0 0 -9.6637 1.6911 -0.7329 C 0 0 0 0 0 0 -10.8896 1.2241 -1.2547 C 0 0 0 0 0 0 -12.0231 1.1281 -0.4265 C 0 0 0 0 0 0 -11.9360 1.4973 0.9277 C 0 0 0 0 0 0 -10.7173 1.9623 1.4563 C 0 0 0 0 0 0 -9.5705 2.0640 0.6308 C 0 0 0 0 0 0 -8.3034 2.5215 1.0861 N 0 0 0 0 0 0 -7.8996 2.9694 2.2862 C 0 0 0 0 0 0 -8.6216 3.0641 3.2751 O 0 0 0 0 0 0 -6.4321 3.3854 2.4018 C 0 0 0 0 0 0 -5.4623 3.2143 0.8639 S 0 0 0 0 0 0 -3.9093 3.7864 1.4647 C 0 0 0 0 0 0 -3.6074 4.2113 2.7062 N 0 0 0 0 0 0 -2.2285 4.5749 2.7217 N 0 0 0 0 0 0 -1.7910 4.3508 1.5098 C 0 0 0 0 0 0 -2.7935 3.8807 0.7608 N 0 0 0 0 0 0 -2.3813 3.6366 -0.4988 C 0 0 0 0 0 0 -3.0234 3.1524 -1.6344 C 0 0 0 0 0 0 -2.2216 3.0386 -2.7905 C 0 0 0 0 0 0 -0.8549 3.3973 -2.7815 C 0 0 0 0 0 0 -0.2221 3.8870 -1.6174 C 0 0 0 0 0 0 -1.0178 3.9966 -0.4818 C 0 0 0 0 0 0 -0.6719 4.4364 0.7712 N 0 0 0 0 0 0 0.2507 4.7487 1.0293 H 0 0 0 0 0 0 -9.4971 2.1596 -3.8081 H 0 0 0 0 0 0 -7.8593 1.5923 -4.1499 H 0 0 0 0 0 0 -9.0796 0.4479 -3.5864 H 0 0 0 0 0 0 -10.9804 0.9316 -2.2881 H 0 0 0 0 0 0 -12.9595 0.7699 -0.8294 H 0 0 0 0 0 0 -12.8044 1.4238 1.5667 H 0 0 0 0 0 0 -10.6924 2.2328 2.5004 H 0 0 0 0 0 0 -7.5813 2.5153 0.3760 H 0 0 0 0 0 0 -5.9683 2.7858 3.1858 H 0 0 0 0 0 0 -6.3969 4.4238 2.7331 H 0 0 0 0 0 0 -4.0681 2.8775 -1.6435 H 0 0 0 0 0 0 -2.6650 2.6680 -3.7037 H 0 0 0 0 0 0 -0.2776 3.2942 -3.6892 H 0 0 0 0 0 0 0.8235 4.1583 -1.6214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03500751 > 5.60382 > 0.000113635 > 1 > ZINC03500751-3809 $$$$ ZINC03500782 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -11.7288 0.2193 -0.6933 C 0 0 0 0 0 0 -11.2186 -0.4571 -1.8136 C 0 0 0 0 0 0 -9.9655 -0.0994 -2.3418 C 0 0 0 0 0 0 -9.2093 0.9510 -1.7660 C 0 0 0 0 0 0 -9.7283 1.6438 -0.6310 C 0 0 0 0 0 0 -10.9848 1.2575 -0.1041 C 0 0 0 0 0 0 -8.9651 2.7585 0.0435 C 0 0 0 0 0 0 -7.7378 2.7250 0.1513 O 0 0 0 0 0 0 -9.7058 3.7991 0.4459 N 0 0 0 0 0 0 -9.2021 4.9729 1.0817 C 0 0 0 0 0 0 -10.1105 5.6945 2.0545 C 0 0 0 0 0 0 -9.8210 6.3032 0.7094 C 0 0 0 0 0 0 -7.9268 1.3090 -2.2714 N 0 0 0 0 0 0 -7.3882 1.1524 -3.4921 C 0 0 0 0 0 0 -7.9289 0.5718 -4.4304 O 0 0 0 0 0 0 -5.9967 1.7527 -3.6712 C 0 0 0 0 0 0 -5.8182 3.3652 -2.8400 S 0 0 0 0 0 0 -4.0987 3.2885 -2.4881 C 0 0 0 0 0 0 -3.1350 2.6902 -3.2127 N 0 0 0 0 0 0 -1.8935 2.8958 -2.5403 N 0 0 0 0 0 0 -2.1819 3.5921 -1.4709 C 0 0 0 0 0 0 -3.4977 3.8231 -1.4388 N 0 0 0 0 0 0 -3.8388 4.5285 -0.3425 C 0 0 0 0 0 0 -5.0523 5.0012 0.1475 C 0 0 0 0 0 0 -4.9862 5.7158 1.3628 C 0 0 0 0 0 0 -3.7588 5.9301 2.0293 C 0 0 0 0 0 0 -2.5380 5.4386 1.5162 C 0 0 0 0 0 0 -2.6103 4.7340 0.3189 C 0 0 0 0 0 0 -1.5966 4.1462 -0.3957 N 0 0 0 0 0 0 -0.6276 4.1554 -0.1199 H 0 0 0 0 0 0 -12.6861 -0.0666 -0.2810 H 0 0 0 0 0 0 -11.7817 -1.2607 -2.2659 H 0 0 0 0 0 0 -9.5954 -0.6560 -3.1900 H 0 0 0 0 0 0 -11.3860 1.7462 0.7719 H 0 0 0 0 0 0 -10.6938 3.7507 0.2542 H 0 0 0 0 0 0 -8.1396 4.9877 1.3235 H 0 0 0 0 0 0 -11.1093 5.2953 2.2210 H 0 0 0 0 0 0 -9.6466 6.1567 2.9242 H 0 0 0 0 0 0 -9.1631 7.1701 0.6811 H 0 0 0 0 0 0 -10.6245 6.3091 -0.0250 H 0 0 0 0 0 0 -7.3669 1.8716 -1.6388 H 0 0 0 0 0 0 -5.7669 1.8647 -4.7312 H 0 0 0 0 0 0 -5.2808 1.0390 -3.2626 H 0 0 0 0 0 0 -5.9925 4.8309 -0.3567 H 0 0 0 0 0 0 -5.8970 6.1052 1.7940 H 0 0 0 0 0 0 -3.7536 6.4820 2.9584 H 0 0 0 0 0 0 -1.6056 5.6051 2.0355 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC03500782 > 32.6262 > 0.000127039 > 1 > ZINC03500782-3810 $$$$ ZINC03501789 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.4496 4.5545 8.7579 C 0 0 0 0 0 0 -3.3854 3.3504 8.9521 C 0 0 0 0 0 0 -4.7830 3.6719 8.6817 N 0 0 0 0 0 0 -5.8101 3.8551 9.5446 C 0 0 0 0 0 0 -6.9726 4.0861 8.9249 N 0 0 0 0 0 0 -6.6997 4.0581 7.5786 N 0 0 0 0 0 0 -5.3953 3.8016 7.4873 C 0 0 0 0 0 0 -4.5202 3.6264 5.9660 S 0 0 0 0 0 0 -5.8813 3.9635 4.7941 C 0 0 0 0 0 0 -5.4735 3.9555 3.3201 C 0 0 0 0 0 0 -6.3514 3.9911 2.4622 O 0 0 0 0 0 0 -4.1557 3.9174 3.0637 N 0 0 0 0 0 0 -3.4366 3.9082 1.8369 C 0 0 0 0 0 0 -4.0505 3.9369 0.5605 C 0 0 0 0 0 0 -3.2652 3.9251 -0.6076 C 0 0 0 0 0 0 -1.8626 3.8854 -0.5148 C 0 0 0 0 0 0 -1.2428 3.8567 0.7482 C 0 0 0 0 0 0 -2.0231 3.8670 1.9247 C 0 0 0 0 0 0 -1.2471 3.8327 3.5261 S 0 0 0 0 0 0 0.5423 3.6331 3.3030 C 0 0 0 0 0 0 -5.7202 3.7887 11.0005 C 0 0 0 0 0 0 -6.5986 2.9613 11.7240 C 0 0 0 0 0 0 -6.4852 2.9163 13.1215 C 0 0 0 0 0 0 -5.5676 3.6254 13.8053 N 0 0 0 0 0 0 -4.7347 4.4245 13.1139 C 0 0 0 0 0 0 -4.7673 4.5395 11.7153 C 0 0 0 0 0 0 -1.4209 4.2853 8.9993 H 0 0 0 0 0 0 -2.4582 4.9053 7.7254 H 0 0 0 0 0 0 -2.7280 5.3945 9.3932 H 0 0 0 0 0 0 -3.2939 2.9595 9.9655 H 0 0 0 0 0 0 -3.0856 2.5363 8.2907 H 0 0 0 0 0 0 -6.3156 4.9387 5.0165 H 0 0 0 0 0 0 -6.6688 3.2227 4.9373 H 0 0 0 0 0 0 -3.5679 3.8812 3.8875 H 0 0 0 0 0 0 -5.1228 3.9680 0.4452 H 0 0 0 0 0 0 -3.7443 3.9474 -1.5760 H 0 0 0 0 0 0 -1.2621 3.8776 -1.4131 H 0 0 0 0 0 0 -0.1663 3.8289 0.7929 H 0 0 0 0 0 0 1.0334 3.5714 4.2741 H 0 0 0 0 0 0 0.9610 4.4832 2.7640 H 0 0 0 0 0 0 0.7615 2.7187 2.7512 H 0 0 0 0 0 0 -7.3531 2.3799 11.2134 H 0 0 0 0 0 0 -7.1453 2.2924 13.7059 H 0 0 0 0 0 0 -4.0189 4.9887 13.6934 H 0 0 0 0 0 0 -4.0854 5.2046 11.2100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03501789 > -44.4791 > 7.89186e-05 > 1 > ZINC03501789-3811 $$$$ ZINC03501897 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.6150 -3.0863 -3.0751 C 0 0 0 0 0 0 -7.9156 -2.7175 -1.6197 C 0 0 0 0 0 0 -6.7095 -2.3590 -0.9650 O 0 0 0 0 0 0 -6.7470 -2.0611 0.3394 C 0 0 0 0 0 0 -7.7456 -2.0873 1.0561 O 0 0 0 0 0 0 -5.4894 -1.7449 0.6689 N 0 0 0 0 0 0 -5.0037 -1.3961 1.8731 C 0 0 0 0 0 0 -5.6535 -1.2907 2.9104 O 0 0 0 0 0 0 -3.5075 -1.1165 1.9163 C 0 0 0 0 0 0 -2.5395 -2.5484 1.3639 S 0 0 0 0 0 0 -0.9612 -1.7698 0.8615 C 0 0 0 0 0 0 -0.6267 -0.5672 1.2245 N 0 0 0 0 0 0 0.5973 -0.0341 0.8138 C 0 0 0 0 0 0 0.9586 1.2635 1.2299 C 0 0 0 0 0 0 2.1892 1.8202 0.8304 C 0 0 0 0 0 0 3.0654 1.0817 0.0121 C 0 0 0 0 0 0 2.7092 -0.2149 -0.4069 C 0 0 0 0 0 0 1.4756 -0.7726 -0.0054 C 0 0 0 0 0 0 1.0583 -2.1462 -0.4381 C 0 0 0 0 0 0 1.7883 -2.7990 -1.1881 O 0 0 0 0 0 0 -0.1415 -2.5901 0.0266 N 0 0 0 0 0 0 -0.6397 -3.9080 -0.4407 C 0 0 0 0 0 0 -1.6922 -3.8237 -1.5455 C 0 0 0 0 0 0 -2.8619 -4.6104 -1.4585 C 0 0 0 0 0 0 -3.8564 -4.5187 -2.4519 C 0 0 0 0 0 0 -3.6834 -3.6499 -3.5449 C 0 0 0 0 0 0 -2.5138 -2.8747 -3.6460 C 0 0 0 0 0 0 -1.5196 -2.9617 -2.6518 C 0 0 0 0 0 0 -4.6401 -3.5605 -4.4975 F 0 0 0 0 0 0 -8.5309 -3.3440 -3.6067 H 0 0 0 0 0 0 -7.1444 -2.2567 -3.6034 H 0 0 0 0 0 0 -6.9451 -3.9439 -3.1329 H 0 0 0 0 0 0 -8.3811 -3.5613 -1.1076 H 0 0 0 0 0 0 -8.6170 -1.8829 -1.5785 H 0 0 0 0 0 0 -4.8355 -1.7886 -0.0924 H 0 0 0 0 0 0 -3.2020 -0.8417 2.9265 H 0 0 0 0 0 0 -3.3078 -0.2570 1.2759 H 0 0 0 0 0 0 0.2925 1.8367 1.8592 H 0 0 0 0 0 0 2.4607 2.8148 1.1532 H 0 0 0 0 0 0 4.0096 1.5088 -0.2945 H 0 0 0 0 0 0 3.3823 -0.7804 -1.0365 H 0 0 0 0 0 0 0.1672 -4.5276 -0.8363 H 0 0 0 0 0 0 -0.9988 -4.5051 0.3979 H 0 0 0 0 0 0 -3.0095 -5.2834 -0.6259 H 0 0 0 0 0 0 -4.7533 -5.1161 -2.3812 H 0 0 0 0 0 0 -2.3809 -2.2159 -4.4916 H 0 0 0 0 0 0 -0.6239 -2.3658 -2.7541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03501897 > -32.7891 > 0.000135281 > 1 > ZINC03501897-3812 $$$$ ZINC03503035 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8412 -1.0553 -2.0698 C 0 0 0 0 0 0 3.6274 -0.7157 -0.5816 C 0 0 1 0 0 0 3.7066 -1.9659 0.2993 C 0 0 0 0 0 0 2.9290 -2.9200 0.2375 O 0 0 0 0 0 0 4.7386 -1.8397 1.1339 N 0 0 0 0 0 0 5.3502 -0.6620 0.9751 C 0 0 0 0 0 0 6.2719 -0.2200 1.6542 O 0 0 0 0 0 0 4.7924 -0.0260 -0.0561 N 0 0 0 0 0 0 5.0553 -2.7941 2.1967 C 0 0 0 0 0 0 6.0679 -3.8367 1.7122 C 0 0 0 0 0 0 6.5682 -3.7381 0.5921 O 0 0 0 0 0 0 6.3333 -4.8312 2.5758 N 0 0 0 0 0 0 7.2224 -5.9323 2.4267 C 0 0 0 0 0 0 7.0078 -7.0542 3.2571 C 0 0 0 0 0 0 7.8582 -8.1746 3.1801 C 0 0 0 0 0 0 8.9381 -8.1786 2.2773 C 0 0 0 0 0 0 9.1699 -7.0612 1.4549 C 0 0 0 0 0 0 8.3200 -5.9409 1.5299 C 0 0 0 0 0 0 10.2162 -7.0634 0.5961 F 0 0 0 0 0 0 2.3073 0.0391 -0.3384 C 0 0 0 0 0 0 1.0851 -0.5336 -0.7521 C 0 0 0 0 0 0 -0.1326 0.1385 -0.5482 C 0 0 0 0 0 0 -0.1590 1.4085 0.0757 C 0 0 0 0 0 0 1.0547 1.9981 0.4949 C 0 0 0 0 0 0 2.2770 1.3115 0.2827 C 0 0 0 0 0 0 0.9691 3.2362 1.0986 O 0 0 0 0 0 0 2.1587 3.8516 1.5679 C 0 0 0 0 0 0 -1.3171 2.1219 0.3075 O 0 0 0 0 0 0 -2.5536 1.5564 -0.0993 C 0 0 0 0 0 0 3.8694 -0.1527 -2.6801 H 0 0 0 0 0 0 4.7779 -1.5928 -2.2265 H 0 0 0 0 0 0 3.0435 -1.6900 -2.4565 H 0 0 0 0 0 0 5.0996 0.8766 -0.3771 H 0 0 0 0 0 0 5.4666 -2.2756 3.0644 H 0 0 0 0 0 0 4.1487 -3.2988 2.5347 H 0 0 0 0 0 0 5.7877 -4.8228 3.4221 H 0 0 0 0 0 0 6.1837 -7.0714 3.9558 H 0 0 0 0 0 0 7.6831 -9.0321 3.8134 H 0 0 0 0 0 0 9.5945 -9.0341 2.2136 H 0 0 0 0 0 0 8.5385 -5.0975 0.8926 H 0 0 0 0 0 0 1.0707 -1.5068 -1.2225 H 0 0 0 0 0 0 -1.0371 -0.3470 -0.8795 H 0 0 0 0 0 0 3.2008 1.7640 0.6014 H 0 0 0 0 0 0 1.9092 4.8067 2.0301 H 0 0 0 0 0 0 2.6537 3.2401 2.3235 H 0 0 0 0 0 0 2.8524 4.0533 0.7508 H 0 0 0 0 0 0 -2.5838 1.3974 -1.1780 H 0 0 0 0 0 0 -2.7485 0.6133 0.4128 H 0 0 0 0 0 0 -3.3620 2.2418 0.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503035 > 2_R_8_3_20_1 > -23.2595 > 0.000126179 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03503035-3813 $$$$ ZINC03503037 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0309 3.6910 -1.9425 C 0 0 0 0 0 0 -2.5506 3.7622 -0.4796 C 0 0 2 0 0 0 -3.6075 3.2214 0.4879 C 0 0 0 0 0 0 -4.0142 2.0583 0.5051 O 0 0 0 0 0 0 -3.9957 4.2083 1.2961 N 0 0 0 0 0 0 -3.3245 5.3357 1.0429 C 0 0 0 0 0 0 -3.3976 6.3859 1.6739 O 0 0 0 0 0 0 -2.5475 5.1410 -0.0235 N 0 0 0 0 0 0 -4.9143 4.0361 2.4220 C 0 0 0 0 0 0 -6.3530 4.3664 2.0117 C 0 0 0 0 0 0 -6.6063 4.6842 0.8496 O 0 0 0 0 0 0 -7.2651 4.2962 2.9960 N 0 0 0 0 0 0 -8.6677 4.5323 2.9389 C 0 0 0 0 0 0 -9.4265 4.4603 1.7444 C 0 0 0 0 0 0 -10.8168 4.6870 1.7689 C 0 0 0 0 0 0 -11.4644 4.9788 2.9842 C 0 0 0 0 0 0 -10.7209 5.0394 4.1764 C 0 0 0 0 0 0 -9.3313 4.8130 4.1537 C 0 0 0 0 0 0 -11.3412 5.3130 5.3478 F 0 0 0 0 0 0 -1.2036 3.0455 -0.2720 C 0 0 0 0 0 0 -1.0721 1.6838 -0.6208 C 0 0 0 0 0 0 0.1488 1.0091 -0.4481 C 0 0 0 0 0 0 1.2765 1.6831 0.0781 C 0 0 0 0 0 0 1.1643 3.0466 0.4310 C 0 0 0 0 0 0 -0.0719 3.7173 0.2512 C 0 0 0 0 0 0 2.2948 3.6526 0.9402 O 0 0 0 0 0 0 2.2190 5.0105 1.3457 C 0 0 0 0 0 0 2.5029 1.0822 0.2743 O 0 0 0 0 0 0 2.6470 -0.2888 -0.0632 C 0 0 0 0 0 0 -3.1713 2.6605 -2.2701 H 0 0 0 0 0 0 -3.9878 4.1986 -2.0743 H 0 0 0 0 0 0 -2.3117 4.1560 -2.6168 H 0 0 0 0 0 0 -1.9583 5.8573 -0.4133 H 0 0 0 0 0 0 -4.8752 3.0103 2.7924 H 0 0 0 0 0 0 -4.6195 4.6798 3.2525 H 0 0 0 0 0 0 -6.8940 4.0965 3.9108 H 0 0 0 0 0 0 -8.9651 4.2252 0.7963 H 0 0 0 0 0 0 -11.3860 4.6338 0.8524 H 0 0 0 0 0 0 -12.5301 5.1530 3.0067 H 0 0 0 0 0 0 -8.7850 4.8665 5.0833 H 0 0 0 0 0 0 -1.9177 1.1383 -1.0158 H 0 0 0 0 0 0 0.1922 -0.0322 -0.7265 H 0 0 0 0 0 0 -0.1540 4.7572 0.5191 H 0 0 0 0 0 0 3.1867 5.3210 1.7395 H 0 0 0 0 0 0 1.9808 5.6646 0.5060 H 0 0 0 0 0 0 1.4816 5.1506 2.1372 H 0 0 0 0 0 0 1.9755 -0.9168 0.5238 H 0 0 0 0 0 0 2.4678 -0.4590 -1.1256 H 0 0 0 0 0 0 3.6670 -0.6059 0.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503037 > 2_S_8_3_20_1 > -23.4023 > 6.08903e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03503037-3814 $$$$ ZINC03503118 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8385 -1.0533 -2.0700 C 0 0 0 0 0 0 3.6243 -0.7148 -0.5815 C 0 0 1 0 0 0 3.7030 -1.9658 0.2984 C 0 0 0 0 0 0 2.9252 -2.9196 0.2355 O 0 0 0 0 0 0 4.7348 -1.8404 1.1333 N 0 0 0 0 0 0 5.3467 -0.6628 0.9756 C 0 0 0 0 0 0 6.2685 -0.2218 1.6552 O 0 0 0 0 0 0 4.7894 -0.0259 -0.0552 N 0 0 0 0 0 0 5.0511 -2.7957 2.1954 C 0 0 0 0 0 0 6.0657 -3.8365 1.7111 C 0 0 0 0 0 0 6.5625 -3.7396 0.5891 O 0 0 0 0 0 0 6.3370 -4.8275 2.5768 N 0 0 0 0 0 0 7.2291 -5.9258 2.4278 C 0 0 0 0 0 0 7.0181 -7.0487 3.2576 C 0 0 0 0 0 0 7.8718 -8.1662 3.1801 C 0 0 0 0 0 0 8.9517 -8.1668 2.2773 C 0 0 0 0 0 0 9.1802 -7.0478 1.4553 C 0 0 0 0 0 0 8.3267 -5.9300 1.5313 C 0 0 0 0 0 0 10.5129 -7.0455 0.3602 Cl 0 0 0 0 0 0 2.3043 0.0401 -0.3382 C 0 0 0 0 0 0 1.0821 -0.5320 -0.7526 C 0 0 0 0 0 0 -0.1355 0.1402 -0.5485 C 0 0 0 0 0 0 -0.1617 1.4098 0.0764 C 0 0 0 0 0 0 1.0520 1.9987 0.4962 C 0 0 0 0 0 0 2.2742 1.3120 0.2839 C 0 0 0 0 0 0 0.9666 3.2364 1.1008 O 0 0 0 0 0 0 2.1562 3.8513 1.5708 C 0 0 0 0 0 0 -1.3197 2.1232 0.3083 O 0 0 0 0 0 0 -2.5563 1.5583 -0.0992 C 0 0 0 0 0 0 3.8671 -0.1502 -2.6796 H 0 0 0 0 0 0 4.7751 -1.5909 -2.2269 H 0 0 0 0 0 0 3.0408 -1.6875 -2.4574 H 0 0 0 0 0 0 5.0968 0.8770 -0.3754 H 0 0 0 0 0 0 5.4605 -2.2777 3.0643 H 0 0 0 0 0 0 4.1448 -3.3022 2.5315 H 0 0 0 0 0 0 5.7935 -4.8191 3.4245 H 0 0 0 0 0 0 6.1940 -7.0687 3.9562 H 0 0 0 0 0 0 7.6991 -9.0245 3.8131 H 0 0 0 0 0 0 9.6090 -9.0220 2.2153 H 0 0 0 0 0 0 8.5402 -5.0837 0.8957 H 0 0 0 0 0 0 1.0676 -1.5049 -1.2237 H 0 0 0 0 0 0 -1.0400 -0.3449 -0.8804 H 0 0 0 0 0 0 3.1980 1.7641 0.6032 H 0 0 0 0 0 0 1.9067 4.8061 2.0335 H 0 0 0 0 0 0 2.6508 3.2392 2.3260 H 0 0 0 0 0 0 2.8501 4.0534 0.7539 H 0 0 0 0 0 0 -2.5863 1.4001 -1.1780 H 0 0 0 0 0 0 -2.7515 0.6148 0.4122 H 0 0 0 0 0 0 -3.3646 2.2437 0.1553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503118 > 2_R_8_3_20_1 > -23.5235 > 7.19729e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03503118-3815 $$$$ ZINC03504157 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.2762 2.5392 2.9031 C 0 0 0 0 0 0 9.9953 1.3612 2.2832 C 0 0 0 0 0 0 11.3904 1.0174 2.4144 C 0 0 0 0 0 0 11.6057 -0.1442 1.7048 C 0 0 0 0 0 0 10.4002 -0.4949 1.1423 N 0 0 0 0 0 0 10.2666 -1.2662 0.5035 H 0 0 0 0 0 0 9.4149 0.4010 1.4904 C 0 0 0 0 0 0 8.0372 0.2086 0.9810 C 0 0 0 0 0 0 7.3255 1.1724 0.7091 O 0 0 0 0 0 0 7.6287 -1.0704 0.9380 N 0 0 0 0 0 0 6.3950 -1.5960 0.4710 C 0 0 0 0 0 0 5.9989 -2.8624 0.9562 C 0 0 0 0 0 0 4.7929 -3.4472 0.5212 C 0 0 0 0 0 0 3.9845 -2.7681 -0.4098 C 0 0 0 0 0 0 4.3753 -1.5149 -0.9151 C 0 0 0 0 0 0 5.5808 -0.9302 -0.4792 C 0 0 0 0 0 0 2.4348 -3.4884 -0.9485 S 0 0 0 0 0 0 2.3105 -4.8586 -0.4306 O 0 0 0 0 0 0 2.2248 -3.1786 -2.3692 O 0 0 0 0 0 0 1.2471 -2.5528 -0.1204 N 0 0 0 0 0 0 1.1798 -2.2170 1.1794 C 0 0 0 0 0 0 0.5458 -1.0094 1.5410 C 0 0 0 0 0 0 0.4653 -0.6261 2.8940 C 0 0 0 0 0 0 1.0108 -1.4515 3.8947 C 0 0 0 0 0 0 1.6331 -2.6631 3.5421 C 0 0 0 0 0 0 1.7154 -3.0468 2.1897 C 0 0 0 0 0 0 0.9130 -0.9812 5.5504 Cl 0 0 0 0 0 0 12.8237 -0.9812 1.4588 C 0 0 0 0 0 0 12.5036 1.6881 3.1561 C 0 0 0 0 0 0 13.5846 1.1446 3.3814 O 0 0 0 0 0 0 12.2902 3.1193 3.6274 C 0 0 0 0 0 0 9.5142 2.6246 3.9625 H 0 0 0 0 0 0 9.5560 3.4645 2.3998 H 0 0 0 0 0 0 8.1942 2.4350 2.8259 H 0 0 0 0 0 0 8.2579 -1.7171 1.3838 H 0 0 0 0 0 0 6.6084 -3.3930 1.6736 H 0 0 0 0 0 0 4.4821 -4.4116 0.8963 H 0 0 0 0 0 0 3.7480 -1.0104 -1.6355 H 0 0 0 0 0 0 5.8643 0.0288 -0.8887 H 0 0 0 0 0 0 0.6744 -2.0207 -0.7547 H 0 0 0 0 0 0 0.1225 -0.3611 0.7875 H 0 0 0 0 0 0 -0.0153 0.3019 3.1668 H 0 0 0 0 0 0 2.0421 -3.3014 4.3113 H 0 0 0 0 0 0 2.1800 -3.9902 1.9446 H 0 0 0 0 0 0 13.6282 -0.3785 1.0358 H 0 0 0 0 0 0 13.1893 -1.4138 2.3908 H 0 0 0 0 0 0 12.6228 -1.7990 0.7668 H 0 0 0 0 0 0 11.6549 3.1361 4.5114 H 0 0 0 0 0 0 13.2472 3.5723 3.8844 H 0 0 0 0 0 0 11.8313 3.7147 2.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03504157 > 6.42421 > 7.54358e-05 > 1 > ZINC03504157-3816 $$$$ ZINC03504579 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6376 -6.9176 3.2553 C 0 0 0 0 0 0 0.6052 -6.9647 4.7741 C 0 0 0 0 0 0 0.9786 -8.1575 5.4298 C 0 0 0 0 0 0 0.9611 -8.2360 6.8340 C 0 0 0 0 0 0 0.5646 -7.1212 7.5922 C 0 0 0 0 0 0 0.1900 -5.9273 6.9478 C 0 0 0 0 0 0 0.2170 -5.8326 5.5345 C 0 0 0 0 0 0 -0.1730 -4.6558 4.8375 N 0 0 0 0 0 0 -0.2100 -3.3798 5.2614 C 0 0 0 0 0 0 0.1336 -3.0099 6.3825 O 0 0 0 0 0 0 -0.7093 -2.3376 4.2489 C 0 0 0 0 0 0 0.2817 -2.0543 3.2610 O 0 0 0 0 0 0 0.4730 -2.8749 2.2160 C 0 0 0 0 0 0 -0.1058 -3.9463 2.0332 O 0 0 0 0 0 0 1.5087 -2.3454 1.2283 C 0 0 0 0 0 0 0.8749 -1.6266 0.0201 C 0 0 1 0 0 0 0.0882 -2.2605 -0.3925 H 0 0 0 0 0 0 0.2247 -0.2977 0.4481 C 0 0 0 0 0 0 -0.9270 -0.2966 0.8719 O 0 0 0 0 0 0 0.9176 0.8487 0.3904 N 0 0 0 0 0 0 2.2446 1.0384 -0.0732 C 0 0 0 0 0 0 2.8978 2.2487 0.2414 C 0 0 0 0 0 0 4.2085 2.4881 -0.2169 C 0 0 0 0 0 0 4.8707 1.5231 -1.0006 C 0 0 0 0 0 0 4.2211 0.3173 -1.3276 C 0 0 0 0 0 0 2.9142 0.0754 -0.8644 C 0 0 0 0 0 0 2.1074 -1.4239 -1.2976 S 0 0 0 0 0 0 1.4193 -9.6995 7.6228 Cl 0 0 0 0 0 0 1.3409 -6.1578 2.9132 H 0 0 0 0 0 0 0.9495 -7.8728 2.8321 H 0 0 0 0 0 0 -0.3495 -6.6842 2.8553 H 0 0 0 0 0 0 1.2820 -9.0238 4.8605 H 0 0 0 0 0 0 0.5447 -7.1820 8.6702 H 0 0 0 0 0 0 -0.1224 -5.0964 7.5623 H 0 0 0 0 0 0 -0.3682 -4.7700 3.8498 H 0 0 0 0 0 0 -0.9352 -1.4112 4.7778 H 0 0 0 0 0 0 -1.6458 -2.6671 3.7946 H 0 0 0 0 0 0 2.0992 -3.1929 0.8816 H 0 0 0 0 0 0 2.1959 -1.6783 1.7493 H 0 0 0 0 0 0 0.4319 1.6558 0.7459 H 0 0 0 0 0 0 2.4027 3.0014 0.8378 H 0 0 0 0 0 0 4.7059 3.4153 0.0301 H 0 0 0 0 0 0 5.8746 1.7086 -1.3553 H 0 0 0 0 0 0 4.7236 -0.4214 -1.9351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504579 > 16_S_27_18_15_17 > -23.6544 > 0.000117634 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504579-3817 $$$$ ZINC03504581 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.2796 0.7216 0.9190 C 0 0 0 0 0 0 5.9614 1.9215 0.2822 C 0 0 0 0 0 0 7.3199 2.1705 0.5731 C 0 0 0 0 0 0 7.9820 3.2723 0.0020 C 0 0 0 0 0 0 7.2892 4.1305 -0.8687 C 0 0 0 0 0 0 5.9345 3.8905 -1.1654 C 0 0 0 0 0 0 5.2539 2.7917 -0.5852 C 0 0 0 0 0 0 3.8924 2.4957 -0.8712 N 0 0 0 0 0 0 2.9133 3.3041 -1.3148 C 0 0 0 0 0 0 3.0500 4.5066 -1.5317 O 0 0 0 0 0 0 1.5410 2.6526 -1.5452 C 0 0 0 0 0 0 0.8697 2.4008 -0.3107 O 0 0 0 0 0 0 1.1746 1.3291 0.4380 C 0 0 0 0 0 0 2.0688 0.5183 0.1947 O 0 0 0 0 0 0 0.2802 1.1904 1.6666 C 0 0 0 0 0 0 -0.8812 0.1979 1.4557 C 0 0 2 0 0 0 -0.4809 -0.7273 1.0379 H 0 0 0 0 0 0 -1.9075 0.7557 0.4519 C 0 0 0 0 0 0 -1.7318 0.5852 -0.7506 O 0 0 0 0 0 0 -2.9708 1.4508 0.8810 N 0 0 0 0 0 0 -3.3360 1.7392 2.2209 C 0 0 0 0 0 0 -4.3007 2.7427 2.4513 C 0 0 0 0 0 0 -4.7088 3.0468 3.7651 C 0 0 0 0 0 0 -4.1622 2.3432 4.8560 C 0 0 0 0 0 0 -3.2069 1.3330 4.6330 C 0 0 0 0 0 0 -2.7945 1.0335 3.3210 C 0 0 0 0 0 0 -1.6178 -0.2438 3.0554 S 0 0 0 0 0 0 9.6422 3.5651 0.3652 Cl 0 0 0 0 0 0 4.8981 0.0439 0.1546 H 0 0 0 0 0 0 5.9684 0.1575 1.5483 H 0 0 0 0 0 0 4.4473 1.0448 1.5450 H 0 0 0 0 0 0 7.8666 1.5177 1.2374 H 0 0 0 0 0 0 7.7979 4.9732 -1.3128 H 0 0 0 0 0 0 5.4388 4.5626 -1.8496 H 0 0 0 0 0 0 3.5801 1.5641 -0.6235 H 0 0 0 0 0 0 1.6474 1.7412 -2.1370 H 0 0 0 0 0 0 0.9229 3.3299 -2.1352 H 0 0 0 0 0 0 0.9040 0.8534 2.4940 H 0 0 0 0 0 0 -0.1047 2.1716 1.9452 H 0 0 0 0 0 0 -3.5541 1.8264 0.1514 H 0 0 0 0 0 0 -4.7332 3.2890 1.6255 H 0 0 0 0 0 0 -5.4453 3.8192 3.9365 H 0 0 0 0 0 0 -4.4783 2.5740 5.8633 H 0 0 0 0 0 0 -2.7918 0.7862 5.4671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504581 > 16_R_27_18_15_17 > -23.6544 > 9.59355e-05 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504581-3818 $$$$ ZINC03504595 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6190 -6.9247 3.2265 C 0 0 0 0 0 0 0.6022 -6.9817 4.7450 C 0 0 0 0 0 0 0.9716 -8.1827 5.3876 C 0 0 0 0 0 0 0.9674 -8.2694 6.7918 C 0 0 0 0 0 0 0.5891 -7.1568 7.5621 C 0 0 0 0 0 0 0.2200 -5.9553 6.9298 C 0 0 0 0 0 0 0.2323 -5.8506 5.5164 C 0 0 0 0 0 0 -0.1549 -4.6654 4.8290 N 0 0 0 0 0 0 -0.1737 -3.3920 5.2612 C 0 0 0 0 0 0 0.1906 -3.0340 6.3794 O 0 0 0 0 0 0 -0.6770 -2.3380 4.2631 C 0 0 0 0 0 0 0.3040 -2.0548 3.2652 O 0 0 0 0 0 0 0.4779 -2.8701 2.2129 C 0 0 0 0 0 0 -0.1099 -3.9365 2.0299 O 0 0 0 0 0 0 1.5060 -2.3410 1.2170 C 0 0 0 0 0 0 0.8637 -1.6113 0.0198 C 0 0 1 0 0 0 0.0711 -2.2397 -0.3900 H 0 0 0 0 0 0 0.2219 -0.2833 0.4630 C 0 0 0 0 0 0 -0.9263 -0.2811 0.8960 O 0 0 0 0 0 0 0.9187 0.8609 0.4080 N 0 0 0 0 0 0 2.2423 1.0491 -0.0658 C 0 0 0 0 0 0 2.9028 2.2545 0.2522 C 0 0 0 0 0 0 4.2104 2.4924 -0.2158 C 0 0 0 0 0 0 4.8619 1.5310 -1.0126 C 0 0 0 0 0 0 4.2049 0.3301 -1.3430 C 0 0 0 0 0 0 2.9012 0.0897 -0.8702 C 0 0 0 0 0 0 2.0850 -1.4034 -1.3075 S 0 0 0 0 0 0 0.5742 -7.2462 8.9129 F 0 0 0 0 0 0 1.3248 -6.1683 2.8821 H 0 0 0 0 0 0 0.9184 -7.8794 2.7936 H 0 0 0 0 0 0 -0.3704 -6.6804 2.8386 H 0 0 0 0 0 0 1.2607 -9.0471 4.8079 H 0 0 0 0 0 0 1.2492 -9.1889 7.2832 H 0 0 0 0 0 0 -0.0773 -5.1283 7.5561 H 0 0 0 0 0 0 -0.3635 -4.7718 3.8430 H 0 0 0 0 0 0 -0.8890 -1.4141 4.8019 H 0 0 0 0 0 0 -1.6215 -2.6566 3.8177 H 0 0 0 0 0 0 2.0877 -3.1899 0.8591 H 0 0 0 0 0 0 2.2026 -1.6810 1.7344 H 0 0 0 0 0 0 0.4391 1.6672 0.7737 H 0 0 0 0 0 0 2.4158 3.0045 0.8587 H 0 0 0 0 0 0 4.7134 3.4159 0.0340 H 0 0 0 0 0 0 5.8633 1.7154 -1.3747 H 0 0 0 0 0 0 4.6992 -0.4057 -1.9605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504595 > 16_S_27_18_15_17 > -20.7172 > 7.58136e-05 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504595-3819 $$$$ ZINC03504597 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.2815 0.7078 0.9116 C 0 0 0 0 0 0 5.9645 1.9103 0.2816 C 0 0 0 0 0 0 7.3241 2.1533 0.5717 C 0 0 0 0 0 0 7.9867 3.2578 0.0056 C 0 0 0 0 0 0 7.2947 4.1236 -0.8581 C 0 0 0 0 0 0 5.9389 3.8892 -1.1522 C 0 0 0 0 0 0 5.2562 2.7876 -0.5785 C 0 0 0 0 0 0 3.8922 2.4944 -0.8631 N 0 0 0 0 0 0 2.9138 3.3085 -1.2971 C 0 0 0 0 0 0 3.0531 4.5128 -1.5004 O 0 0 0 0 0 0 1.5399 2.6621 -1.5325 C 0 0 0 0 0 0 0.8682 2.4022 -0.2998 O 0 0 0 0 0 0 1.1724 1.3255 0.4420 C 0 0 0 0 0 0 2.0659 0.5155 0.1937 O 0 0 0 0 0 0 0.2778 1.1798 1.6696 C 0 0 0 0 0 0 -0.8838 0.1887 1.4532 C 0 0 2 0 0 0 -0.4831 -0.7355 1.0335 H 0 0 0 0 0 0 -1.9079 0.7498 0.4490 C 0 0 0 0 0 0 -1.7304 0.5818 -0.7536 O 0 0 0 0 0 0 -2.9711 1.4450 0.8780 N 0 0 0 0 0 0 -3.3385 1.7301 2.2180 C 0 0 0 0 0 0 -4.3023 2.7340 2.4495 C 0 0 0 0 0 0 -4.7126 3.0349 3.7634 C 0 0 0 0 0 0 -4.1690 2.3274 4.8532 C 0 0 0 0 0 0 -3.2144 1.3168 4.6292 C 0 0 0 0 0 0 -2.7999 1.0206 3.3171 C 0 0 0 0 0 0 -1.6241 -0.2573 3.0501 S 0 0 0 0 0 0 7.9374 5.1790 -1.4112 F 0 0 0 0 0 0 4.8976 0.0358 0.1434 H 0 0 0 0 0 0 5.9700 0.1384 1.5362 H 0 0 0 0 0 0 4.4507 1.0287 1.5407 H 0 0 0 0 0 0 7.8696 1.4937 1.2307 H 0 0 0 0 0 0 9.0273 3.4429 0.2270 H 0 0 0 0 0 0 5.4468 4.5691 -1.8307 H 0 0 0 0 0 0 3.5792 1.5610 -0.6227 H 0 0 0 0 0 0 1.6441 1.7551 -2.1312 H 0 0 0 0 0 0 0.9235 3.3456 -2.1171 H 0 0 0 0 0 0 0.9014 0.8382 2.4952 H 0 0 0 0 0 0 -0.1072 2.1595 1.9536 H 0 0 0 0 0 0 -3.5526 1.8233 0.1483 H 0 0 0 0 0 0 -4.7326 3.2833 1.6245 H 0 0 0 0 0 0 -5.4484 3.8077 3.9355 H 0 0 0 0 0 0 -4.4867 2.5558 5.8606 H 0 0 0 0 0 0 -2.8016 0.7671 5.4625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504597 > 16_R_27_18_15_17 > -20.7172 > 0.000111085 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504597-3820 $$$$ ZINC03504599 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6006 -8.9011 7.9709 C 0 0 0 0 0 0 1.1203 -7.7444 7.1183 C 0 0 0 0 0 0 0.4057 -6.6761 7.6974 C 0 0 0 0 0 0 -0.0376 -5.6032 6.8996 C 0 0 0 0 0 0 0.2363 -5.5839 5.5105 C 0 0 0 0 0 0 0.9420 -6.6632 4.9368 C 0 0 0 0 0 0 1.3854 -7.7351 5.7344 C 0 0 0 0 0 0 2.0667 -8.7585 5.1665 F 0 0 0 0 0 0 -0.1911 -4.5466 4.6375 N 0 0 0 0 0 0 -0.5590 -3.2838 4.9166 C 0 0 0 0 0 0 -0.5840 -2.8003 6.0468 O 0 0 0 0 0 0 -0.9646 -2.4129 3.7170 C 0 0 0 0 0 0 0.1723 -2.0150 2.9494 O 0 0 0 0 0 0 0.7502 -2.8550 2.0740 C 0 0 0 0 0 0 0.4335 -4.0319 1.8970 O 0 0 0 0 0 0 1.8779 -2.2006 1.2808 C 0 0 0 0 0 0 1.4251 -1.6970 -0.1049 C 0 0 1 0 0 0 0.8780 -2.4966 -0.6073 H 0 0 0 0 0 0 0.4724 -0.4943 0.0291 C 0 0 0 0 0 0 -0.7285 -0.6884 0.1909 O 0 0 0 0 0 0 0.9498 0.7584 0.0016 N 0 0 0 0 0 0 2.2945 1.1708 -0.1818 C 0 0 0 0 0 0 2.6367 2.5019 0.1370 C 0 0 0 0 0 0 3.9559 2.9601 -0.0500 C 0 0 0 0 0 0 4.9389 2.0932 -0.5660 C 0 0 0 0 0 0 4.6022 0.7665 -0.8966 C 0 0 0 0 0 0 3.2859 0.3070 -0.7038 C 0 0 0 0 0 0 2.8741 -1.3440 -1.1407 S 0 0 0 0 0 0 1.1508 -9.8329 7.6270 H 0 0 0 0 0 0 2.6841 -8.9980 7.8962 H 0 0 0 0 0 0 1.3413 -8.7622 9.0205 H 0 0 0 0 0 0 0.1905 -6.6720 8.7560 H 0 0 0 0 0 0 -0.5922 -4.8083 7.3761 H 0 0 0 0 0 0 1.1576 -6.6800 3.8786 H 0 0 0 0 0 0 -0.1232 -4.7423 3.6441 H 0 0 0 0 0 0 -1.4580 -1.5126 4.0841 H 0 0 0 0 0 0 -1.6987 -2.9353 3.1002 H 0 0 0 0 0 0 2.6699 -2.9393 1.1608 H 0 0 0 0 0 0 2.3002 -1.3816 1.8632 H 0 0 0 0 0 0 0.2622 1.4774 0.1559 H 0 0 0 0 0 0 1.8938 3.1812 0.5297 H 0 0 0 0 0 0 4.2138 3.9796 0.1995 H 0 0 0 0 0 0 5.9498 2.4459 -0.7130 H 0 0 0 0 0 0 5.3521 0.1015 -1.2999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504599 > 17_S_28_19_16_18 > -17.1977 > 8.46237e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504599-3821 $$$$ ZINC03504600 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0826 5.5354 0.7824 C 0 0 0 0 0 0 -1.2497 4.3243 0.4144 C 0 0 0 0 0 0 -0.1198 3.9726 1.1803 C 0 0 0 0 0 0 0.6468 2.8442 0.8309 C 0 0 0 0 0 0 0.2905 2.0491 -0.2792 C 0 0 0 0 0 0 -0.8404 2.4131 -1.0507 C 0 0 0 0 0 0 -1.6058 3.5425 -0.7030 C 0 0 0 0 0 0 -2.6834 3.8826 -1.4497 F 0 0 0 0 0 0 1.1281 0.9402 -0.5788 N 0 0 0 0 0 0 0.8682 -0.1515 -1.3222 C 0 0 0 0 0 0 -0.2100 -0.3817 -1.8660 O 0 0 0 0 0 0 2.0049 -1.1661 -1.4518 C 0 0 0 0 0 0 3.2250 -0.4652 -1.6554 O 0 0 0 0 0 0 4.3918 -1.0720 -1.4276 C 0 0 0 0 0 0 4.5396 -2.2492 -1.1089 O 0 0 0 0 0 0 5.5809 -0.1245 -1.5683 C 0 0 0 0 0 0 5.8605 0.6876 -0.2850 C 0 0 2 0 0 0 5.8362 0.0110 0.5710 H 0 0 0 0 0 0 4.7798 1.7636 -0.0627 C 0 0 0 0 0 0 3.7379 1.4660 0.5187 O 0 0 0 0 0 0 4.9479 3.0073 -0.5355 N 0 0 0 0 0 0 6.0701 3.5238 -1.2325 C 0 0 0 0 0 0 5.9248 4.7438 -1.9261 C 0 0 0 0 0 0 7.0196 5.3039 -2.6137 C 0 0 0 0 0 0 8.2687 4.6530 -2.6040 C 0 0 0 0 0 0 8.4239 3.4405 -1.9051 C 0 0 0 0 0 0 7.3285 2.8777 -1.2237 C 0 0 0 0 0 0 7.5396 1.3758 -0.3378 S 0 0 0 0 0 0 -3.1126 5.2358 0.9784 H 0 0 0 0 0 0 -1.6970 6.0354 1.6708 H 0 0 0 0 0 0 -2.0877 6.2515 -0.0398 H 0 0 0 0 0 0 0.1633 4.5630 2.0394 H 0 0 0 0 0 0 1.5082 2.5878 1.4317 H 0 0 0 0 0 0 -1.1393 1.8479 -1.9201 H 0 0 0 0 0 0 2.0509 0.9569 -0.1506 H 0 0 0 0 0 0 2.0287 -1.7667 -0.5402 H 0 0 0 0 0 0 1.8160 -1.8382 -2.2903 H 0 0 0 0 0 0 6.4542 -0.7269 -1.8176 H 0 0 0 0 0 0 5.4106 0.5421 -2.4138 H 0 0 0 0 0 0 4.1676 3.6295 -0.4012 H 0 0 0 0 0 0 4.9750 5.2587 -1.9407 H 0 0 0 0 0 0 6.9024 6.2367 -3.1471 H 0 0 0 0 0 0 9.1092 5.0848 -3.1285 H 0 0 0 0 0 0 9.3827 2.9427 -1.8897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504600 > 17_R_28_19_16_18 > -19.9818 > 0.00015757 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504600-3822 $$$$ ZINC03504640 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5329 4.0336 3.0695 C 0 0 0 0 0 0 -4.4449 3.0078 2.7540 C 0 0 0 0 0 0 -4.0822 2.0027 1.8368 C 0 0 0 0 0 0 -2.8064 2.0210 1.2425 C 0 0 0 0 0 0 -1.8840 3.0463 1.5579 C 0 0 0 0 0 0 -2.2581 4.0556 2.4699 C 0 0 0 0 0 0 -0.5988 3.1200 0.9628 N 0 0 0 0 0 0 0.0567 2.1550 0.3026 C 0 0 0 0 0 0 1.1744 2.3765 -0.1512 O 0 0 0 0 0 0 -0.5612 0.7527 0.1461 C 0 0 2 0 0 0 -0.2288 0.3517 -0.8127 H 0 0 0 0 0 0 -2.3757 0.7726 0.0837 S 0 0 0 0 0 0 -0.0815 -0.1841 1.2747 C 0 0 0 0 0 0 1.4173 -0.4808 1.2328 C 0 0 0 0 0 0 2.0074 -0.7368 0.1830 O 0 0 0 0 0 0 1.9925 -0.4090 2.4424 O 0 0 0 0 0 0 3.3985 -0.6073 2.5975 C 0 0 0 0 0 0 4.1836 0.6757 2.2806 C 0 0 0 0 0 0 4.7619 1.2598 3.1954 O 0 0 0 0 0 0 4.1856 1.0834 0.9986 N 0 0 0 0 0 0 4.8322 2.2018 0.4076 C 0 0 0 0 0 0 4.3596 2.6330 -0.8482 C 0 0 0 0 0 0 4.9568 3.7253 -1.5058 C 0 0 0 0 0 0 6.0536 4.4048 -0.9212 C 0 0 0 0 0 0 6.5320 3.9605 0.3271 C 0 0 0 0 0 0 5.9355 2.8699 0.9880 C 0 0 0 0 0 0 6.7041 5.4817 -1.4859 O 0 0 0 0 0 0 6.3148 5.9884 -2.6867 C 0 0 0 0 0 0 6.4303 5.0712 -3.6794 F 0 0 0 0 0 0 5.0392 6.4480 -2.6475 F 0 0 0 0 0 0 -3.8131 4.8074 3.7703 H 0 0 0 0 0 0 -5.4241 2.9934 3.2110 H 0 0 0 0 0 0 -4.7826 1.2191 1.5869 H 0 0 0 0 0 0 -1.5720 4.8521 2.7196 H 0 0 0 0 0 0 -0.0905 3.9835 1.0649 H 0 0 0 0 0 0 -0.6061 -1.1363 1.2045 H 0 0 0 0 0 0 -0.3365 0.2422 2.2452 H 0 0 0 0 0 0 3.5872 -0.8888 3.6339 H 0 0 0 0 0 0 3.7650 -1.4335 1.9850 H 0 0 0 0 0 0 3.5690 0.5584 0.3885 H 0 0 0 0 0 0 3.5206 2.1370 -1.3156 H 0 0 0 0 0 0 4.5512 4.0236 -2.4603 H 0 0 0 0 0 0 7.3710 4.4634 0.7844 H 0 0 0 0 0 0 6.3473 2.5618 1.9370 H 0 0 0 0 0 0 6.9614 6.8285 -2.9360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 45 1 0 0 0 M END > ZINC03504640 > 10_R_12_8_13_11 > -24.8371 > 0.000123832 > 1 > 10_R_12_8_13_11 > 10_R_12_8_13_11 > ZINC03504640-3823 $$$$ ZINC03504644 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.4558 2.3271 1.7214 C 0 0 0 0 0 0 5.9902 2.1976 1.3622 C 0 0 0 0 0 0 5.1586 3.3352 1.3596 C 0 0 0 0 0 0 3.7963 3.2186 1.0227 C 0 0 0 0 0 0 3.2519 1.9590 0.6750 C 0 0 0 0 0 0 4.0887 0.8231 0.6879 C 0 0 0 0 0 0 5.4507 0.9405 1.0250 C 0 0 0 0 0 0 1.8876 1.7523 0.3405 N 0 0 0 0 0 0 0.9522 2.6319 -0.0573 C 0 0 0 0 0 0 1.1515 3.8373 -0.2056 O 0 0 0 0 0 0 -0.4455 2.0394 -0.3391 C 0 0 1 0 0 0 -0.7102 1.3747 0.4865 H 0 0 0 0 0 0 -1.5420 3.1133 -0.4332 C 0 0 0 0 0 0 -0.4478 1.3197 -1.5729 O 0 0 0 0 0 0 0.0126 0.0583 -1.6511 C 0 0 0 0 0 0 0.5577 -0.5634 -0.7384 O 0 0 0 0 0 0 -0.2096 -0.5661 -3.0257 C 0 0 0 0 0 0 -1.5273 -1.3628 -3.1217 C 0 0 1 0 0 0 -1.5829 -2.0503 -2.2761 H 0 0 0 0 0 0 -2.7501 -0.4291 -3.0437 C 0 0 0 0 0 0 -3.2108 -0.1227 -1.9482 O 0 0 0 0 0 0 -3.2947 0.0707 -4.1625 N 0 0 0 0 0 0 -2.9120 -0.1888 -5.5035 C 0 0 0 0 0 0 -3.3923 0.6686 -6.5158 C 0 0 0 0 0 0 -3.0552 0.4342 -7.8636 C 0 0 0 0 0 0 -2.2439 -0.6642 -8.2088 C 0 0 0 0 0 0 -1.7696 -1.5304 -7.2050 C 0 0 0 0 0 0 -2.1010 -1.2926 -5.8580 C 0 0 0 0 0 0 -1.5195 -2.3925 -4.6172 S 0 0 0 0 0 0 7.6112 3.1363 2.4356 H 0 0 0 0 0 0 7.8306 1.4067 2.1702 H 0 0 0 0 0 0 8.0442 2.5391 0.8284 H 0 0 0 0 0 0 5.5590 4.3048 1.6177 H 0 0 0 0 0 0 3.1876 4.1099 1.0438 H 0 0 0 0 0 0 3.6934 -0.1499 0.4332 H 0 0 0 0 0 0 6.0778 0.0608 1.0230 H 0 0 0 0 0 0 1.5819 0.7865 0.3058 H 0 0 0 0 0 0 -2.5199 2.6562 -0.5853 H 0 0 0 0 0 0 -1.5895 3.7076 0.4797 H 0 0 0 0 0 0 -1.3584 3.7949 -1.2645 H 0 0 0 0 0 0 -0.1841 0.2174 -3.7831 H 0 0 0 0 0 0 0.6329 -1.2260 -3.2305 H 0 0 0 0 0 0 -4.0493 0.7201 -4.0136 H 0 0 0 0 0 0 -4.0193 1.5131 -6.2686 H 0 0 0 0 0 0 -3.4225 1.0964 -8.6349 H 0 0 0 0 0 0 -1.9886 -0.8459 -9.2431 H 0 0 0 0 0 0 -1.1533 -2.3781 -7.4674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504644 > 11_R_14_9_13_12 > 18_S_29_20_17_19 > -19.2769 > 9.3995e-05 > 1 > 11_R_14_9_13_12 > 18_S_29_20_17_19 > 11_R_14_9_13_12 > 18_S_29_20_17_19 > ZINC03504644-3824 $$$$ ZINC03504645 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.5430 5.0016 3.5941 C 0 0 0 0 0 0 6.6410 4.0776 2.8026 C 0 0 0 0 0 0 7.1960 3.1489 1.8998 C 0 0 0 0 0 0 6.3603 2.2870 1.1637 C 0 0 0 0 0 0 4.9548 2.3499 1.3197 C 0 0 0 0 0 0 4.4070 3.2736 2.2348 C 0 0 0 0 0 0 5.2433 4.1349 2.9705 C 0 0 0 0 0 0 4.0441 1.5065 0.6301 N 0 0 0 0 0 0 4.2146 0.7814 -0.4888 C 0 0 0 0 0 0 5.2626 0.7359 -1.1323 O 0 0 0 0 0 0 2.9845 -0.0275 -0.9559 C 0 0 2 0 0 0 2.5673 -0.5478 -0.0907 H 0 0 0 0 0 0 3.3362 -1.0937 -2.0068 C 0 0 0 0 0 0 2.0019 0.8340 -1.5339 O 0 0 0 0 0 0 1.1503 1.5411 -0.7687 C 0 0 0 0 0 0 1.1794 1.6080 0.4609 O 0 0 0 0 0 0 0.1079 2.3047 -1.5836 C 0 0 0 0 0 0 -0.7567 1.4076 -2.4966 C 0 0 1 0 0 0 -0.0989 0.8639 -3.1762 H 0 0 0 0 0 0 -1.5389 0.3600 -1.6812 C 0 0 0 0 0 0 -1.0042 -0.7060 -1.3915 O 0 0 0 0 0 0 -2.7869 0.6181 -1.2647 N 0 0 0 0 0 0 -3.5631 1.7786 -1.5158 C 0 0 0 0 0 0 -4.7190 1.9928 -0.7357 C 0 0 0 0 0 0 -5.5317 3.1206 -0.9654 C 0 0 0 0 0 0 -5.1992 4.0362 -1.9826 C 0 0 0 0 0 0 -4.0530 3.8235 -2.7723 C 0 0 0 0 0 0 -3.2376 2.7002 -2.5389 C 0 0 0 0 0 0 -1.8225 2.4359 -3.5462 S 0 0 0 0 0 0 7.8376 4.5279 4.5308 H 0 0 0 0 0 0 8.4455 5.2403 3.0306 H 0 0 0 0 0 0 7.0351 5.9381 3.8265 H 0 0 0 0 0 0 8.2665 3.0889 1.7671 H 0 0 0 0 0 0 6.8222 1.5813 0.4898 H 0 0 0 0 0 0 3.3374 3.3329 2.3771 H 0 0 0 0 0 0 4.8060 4.8384 3.6640 H 0 0 0 0 0 0 3.0894 1.5130 0.9708 H 0 0 0 0 0 0 4.0939 -1.7817 -1.6305 H 0 0 0 0 0 0 2.4573 -1.6799 -2.2751 H 0 0 0 0 0 0 3.7251 -0.6378 -2.9182 H 0 0 0 0 0 0 -0.5308 2.8599 -0.8966 H 0 0 0 0 0 0 0.6331 3.0436 -2.1879 H 0 0 0 0 0 0 -3.1974 -0.0977 -0.6878 H 0 0 0 0 0 0 -4.9908 1.2979 0.0457 H 0 0 0 0 0 0 -6.4141 3.2820 -0.3623 H 0 0 0 0 0 0 -5.8248 4.8992 -2.1612 H 0 0 0 0 0 0 -3.7996 4.5198 -3.5585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504645 > 11_S_14_9_13_12 > 18_S_29_20_17_19 > -19.5112 > 0.000113663 > 1 > 11_S_14_9_13_12 > 18_S_29_20_17_19 > 11_S_14_9_13_12 > 18_S_29_20_17_19 > ZINC03504645-3825 $$$$ ZINC03504647 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.5844 10.0690 4.9762 C 0 0 0 0 0 0 0.8983 8.7446 4.7131 C 0 0 0 0 0 0 -0.2951 8.4192 5.3879 C 0 0 0 0 0 0 -0.9377 7.1904 5.1427 C 0 0 0 0 0 0 -0.3950 6.2746 4.2097 C 0 0 0 0 0 0 0.8047 6.6035 3.5441 C 0 0 0 0 0 0 1.4465 7.8324 3.7898 C 0 0 0 0 0 0 -0.9695 5.0092 3.9178 N 0 0 0 0 0 0 -2.2170 4.5561 4.1299 C 0 0 0 0 0 0 -3.1166 5.2183 4.6464 O 0 0 0 0 0 0 -2.4881 3.1049 3.6761 C 0 0 1 0 0 0 -1.6687 2.4757 4.0310 H 0 0 0 0 0 0 -3.7914 2.5320 4.2574 C 0 0 0 0 0 0 -2.5862 3.0296 2.2525 O 0 0 0 0 0 0 -1.4894 2.9868 1.4741 C 0 0 0 0 0 0 -0.3278 3.1048 1.8666 O 0 0 0 0 0 0 -1.8140 2.7900 -0.0057 C 0 0 0 0 0 0 -2.6219 1.5084 -0.3068 C 0 0 2 0 0 0 -3.5519 1.5397 0.2628 H 0 0 0 0 0 0 -1.8588 0.2440 0.1325 C 0 0 0 0 0 0 -1.9519 -0.1488 1.2916 O 0 0 0 0 0 0 -1.0744 -0.4110 -0.7354 N 0 0 0 0 0 0 -0.8597 -0.1144 -2.1059 C 0 0 0 0 0 0 0.2323 -0.7232 -2.7597 C 0 0 0 0 0 0 0.4703 -0.4745 -4.1260 C 0 0 0 0 0 0 -0.3874 0.3767 -4.8495 C 0 0 0 0 0 0 -1.4855 0.9795 -4.2064 C 0 0 0 0 0 0 -1.7198 0.7361 -2.8400 C 0 0 0 0 0 0 -3.1062 1.4778 -2.0560 S 0 0 0 0 0 0 1.4144 10.3979 6.0018 H 0 0 0 0 0 0 2.6610 9.9883 4.8236 H 0 0 0 0 0 0 1.1973 10.8330 4.3017 H 0 0 0 0 0 0 -0.7257 9.1089 6.0993 H 0 0 0 0 0 0 -1.8434 6.9709 5.6876 H 0 0 0 0 0 0 1.2410 5.9168 2.8329 H 0 0 0 0 0 0 2.3607 8.0704 3.2657 H 0 0 0 0 0 0 -0.3880 4.3707 3.3870 H 0 0 0 0 0 0 -3.9252 1.4918 3.9608 H 0 0 0 0 0 0 -3.7859 2.5700 5.3472 H 0 0 0 0 0 0 -4.6598 3.0932 3.9102 H 0 0 0 0 0 0 -0.8801 2.7804 -0.5674 H 0 0 0 0 0 0 -2.3726 3.6624 -0.3432 H 0 0 0 0 0 0 -0.5681 -1.1888 -0.3451 H 0 0 0 0 0 0 0.8973 -1.3822 -2.2205 H 0 0 0 0 0 0 1.3105 -0.9405 -4.6211 H 0 0 0 0 0 0 -0.2070 0.5643 -5.8984 H 0 0 0 0 0 0 -2.1497 1.6267 -4.7606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504647 > 11_R_14_9_13_12 > 18_R_29_20_17_19 > -19.5091 > 8.89133e-05 > 1 > 11_R_14_9_13_12 > 18_R_29_20_17_19 > 11_R_14_9_13_12 > 18_R_29_20_17_19 > ZINC03504647-3826 $$$$ ZINC03504649 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.1167 -2.8345 -8.3264 C 0 0 0 0 0 0 8.8988 -2.8432 -7.4261 C 0 0 0 0 0 0 7.6158 -3.0458 -7.9724 C 0 0 0 0 0 0 6.4817 -3.0567 -7.1376 C 0 0 0 0 0 0 6.6198 -2.8583 -5.7429 C 0 0 0 0 0 0 7.9088 -2.6688 -5.2014 C 0 0 0 0 0 0 9.0422 -2.6581 -6.0368 C 0 0 0 0 0 0 5.5318 -2.8724 -4.8308 N 0 0 0 0 0 0 4.2155 -2.7144 -5.0529 C 0 0 0 0 0 0 3.7176 -2.5165 -6.1610 O 0 0 0 0 0 0 3.3130 -2.7890 -3.8024 C 0 0 2 0 0 0 3.6146 -3.6571 -3.2118 H 0 0 0 0 0 0 1.8251 -2.9641 -4.1488 C 0 0 0 0 0 0 3.4313 -1.5970 -3.0243 O 0 0 0 0 0 0 4.4561 -1.4128 -2.1729 C 0 0 0 0 0 0 5.4222 -2.1652 -2.0409 O 0 0 0 0 0 0 4.3136 -0.1383 -1.3458 C 0 0 0 0 0 0 3.6227 -0.3741 0.0134 C 0 0 2 0 0 0 4.1132 -1.2101 0.5147 H 0 0 0 0 0 0 2.1398 -0.7477 -0.1724 C 0 0 0 0 0 0 1.8269 -1.9218 -0.3455 O 0 0 0 0 0 0 1.1953 0.2040 -0.1734 N 0 0 0 0 0 0 1.3681 1.5969 0.0317 C 0 0 0 0 0 0 0.3113 2.4628 -0.3205 C 0 0 0 0 0 0 0.4320 3.8511 -0.1127 C 0 0 0 0 0 0 1.6057 4.3813 0.4575 C 0 0 0 0 0 0 2.6603 3.5222 0.8215 C 0 0 0 0 0 0 2.5425 2.1360 0.6080 C 0 0 0 0 0 0 3.8573 1.0726 1.0852 S 0 0 0 0 0 0 10.9011 -2.1983 -7.9156 H 0 0 0 0 0 0 10.5129 -3.8445 -8.4327 H 0 0 0 0 0 0 9.8643 -2.4579 -9.3181 H 0 0 0 0 0 0 7.4924 -3.1970 -9.0350 H 0 0 0 0 0 0 5.5165 -3.2260 -7.5906 H 0 0 0 0 0 0 8.0394 -2.5249 -4.1384 H 0 0 0 0 0 0 10.0210 -2.5081 -5.6049 H 0 0 0 0 0 0 5.7782 -2.9182 -3.8486 H 0 0 0 0 0 0 1.2253 -3.0601 -3.2436 H 0 0 0 0 0 0 1.4465 -2.1103 -4.7120 H 0 0 0 0 0 0 1.6645 -3.8580 -4.7522 H 0 0 0 0 0 0 3.7664 0.6053 -1.9254 H 0 0 0 0 0 0 5.3126 0.2655 -1.1836 H 0 0 0 0 0 0 0.2627 -0.1239 -0.3639 H 0 0 0 0 0 0 -0.5974 2.0720 -0.7550 H 0 0 0 0 0 0 -0.3789 4.5106 -0.3881 H 0 0 0 0 0 0 1.6964 5.4459 0.6203 H 0 0 0 0 0 0 3.5588 3.9251 1.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504649 > 11_S_14_9_13_12 > 18_R_29_20_17_19 > -19.2793 > 6.95031e-05 > 1 > 11_S_14_9_13_12 > 18_R_29_20_17_19 > 11_S_14_9_13_12 > 18_R_29_20_17_19 > ZINC03504649-3827 $$$$ ZINC03504651 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.2568 3.9302 6.0898 C 0 0 0 0 0 0 -1.7969 2.8396 5.1441 C 0 0 0 0 0 0 -0.9910 1.7863 5.6194 C 0 0 0 0 0 0 -0.5538 0.7656 4.7489 C 0 0 0 0 0 0 -0.9486 0.7938 3.3851 C 0 0 0 0 0 0 -1.7380 1.8647 2.9056 C 0 0 0 0 0 0 -2.1625 2.8785 3.7844 C 0 0 0 0 0 0 -2.2045 1.9487 1.2421 Cl 0 0 0 0 0 0 -0.5262 -0.1916 2.4595 N 0 0 0 0 0 0 -0.9329 -1.4696 2.4380 C 0 0 0 0 0 0 -1.5873 -1.9872 3.3418 O 0 0 0 0 0 0 -0.5112 -2.3140 1.2257 C 0 0 0 0 0 0 -1.1872 -1.8955 0.0393 O 0 0 0 0 0 0 -0.7616 -0.8310 -0.6608 C 0 0 0 0 0 0 0.1736 -0.0967 -0.3415 O 0 0 0 0 0 0 -1.5718 -0.5913 -1.9312 C 0 0 0 0 0 0 -0.9159 -1.1988 -3.1877 C 0 0 1 0 0 0 0.1334 -0.9003 -3.2153 H 0 0 0 0 0 0 -0.9630 -2.7374 -3.1443 C 0 0 0 0 0 0 -0.0704 -3.3556 -2.5723 O 0 0 0 0 0 0 -1.9862 -3.4018 -3.7010 N 0 0 0 0 0 0 -3.0892 -2.8597 -4.4092 C 0 0 0 0 0 0 -4.2116 -3.6841 -4.6354 C 0 0 0 0 0 0 -5.3201 -3.1928 -5.3532 C 0 0 0 0 0 0 -5.3094 -1.8777 -5.8575 C 0 0 0 0 0 0 -4.1882 -1.0527 -5.6450 C 0 0 0 0 0 0 -3.0835 -1.5413 -4.9226 C 0 0 0 0 0 0 -1.6822 -0.5093 -4.6827 S 0 0 0 0 0 0 0.3416 -0.3306 5.3028 C 0 0 0 0 0 0 -1.4970 4.7086 6.1653 H 0 0 0 0 0 0 -3.1834 4.3871 5.7408 H 0 0 0 0 0 0 -2.4369 3.5277 7.0871 H 0 0 0 0 0 0 -0.7016 1.7637 6.6606 H 0 0 0 0 0 0 -2.7717 3.6858 3.4056 H 0 0 0 0 0 0 -0.1260 0.1443 1.5895 H 0 0 0 0 0 0 -0.7705 -3.3563 1.4131 H 0 0 0 0 0 0 0.5732 -2.2842 1.1034 H 0 0 0 0 0 0 -2.5779 -0.9886 -1.7967 H 0 0 0 0 0 0 -1.6768 0.4861 -2.0564 H 0 0 0 0 0 0 -1.9647 -4.3997 -3.5706 H 0 0 0 0 0 0 -4.2343 -4.6965 -4.2589 H 0 0 0 0 0 0 -6.1792 -3.8270 -5.5201 H 0 0 0 0 0 0 -6.1583 -1.5022 -6.4109 H 0 0 0 0 0 0 -4.1738 -0.0460 -6.0367 H 0 0 0 0 0 0 1.1262 -0.5940 4.5937 H 0 0 0 0 0 0 0.8256 -0.0155 6.2271 H 0 0 0 0 0 0 -0.2456 -1.2237 5.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03504651 > 17_S_28_19_16_18 > -20.8992 > 7.30054e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504651-3828 $$$$ ZINC03504652 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.7531 0.9853 1.8101 C 0 0 0 0 0 0 7.2437 1.1127 1.8059 C 0 0 0 0 0 0 6.5927 1.8268 2.8309 C 0 0 0 0 0 0 5.1876 1.9540 2.8399 C 0 0 0 0 0 0 4.4278 1.3774 1.7870 C 0 0 0 0 0 0 5.0823 0.6406 0.7738 C 0 0 0 0 0 0 6.4838 0.5176 0.7802 C 0 0 0 0 0 0 4.1776 -0.1305 -0.4823 Cl 0 0 0 0 0 0 3.0134 1.4335 1.7509 N 0 0 0 0 0 0 2.2483 2.5301 1.6297 C 0 0 0 0 0 0 2.6966 3.6747 1.6339 O 0 0 0 0 0 0 0.7380 2.3039 1.5032 C 0 0 0 0 0 0 0.4516 0.9327 1.7552 O 0 0 0 0 0 0 -0.7687 0.5468 2.1359 C 0 0 0 0 0 0 -1.7596 1.2713 2.1913 O 0 0 0 0 0 0 -0.8413 -0.9447 2.4867 C 0 0 0 0 0 0 0.3772 -1.5263 3.2570 C 0 0 2 0 0 0 0.0554 -2.4748 3.6867 H 0 0 0 0 0 0 0.8015 -0.6783 4.4760 C 0 0 0 0 0 0 -0.0583 -0.1175 5.1469 O 0 0 0 0 0 0 2.0854 -0.5608 4.8390 N 0 0 0 0 0 0 3.2346 -1.1474 4.2553 C 0 0 0 0 0 0 4.4618 -1.0096 4.9382 C 0 0 0 0 0 0 5.6437 -1.5508 4.3962 C 0 0 0 0 0 0 5.6069 -2.2345 3.1664 C 0 0 0 0 0 0 4.3873 -2.3730 2.4778 C 0 0 0 0 0 0 3.2060 -1.8302 3.0178 C 0 0 0 0 0 0 1.7148 -1.9700 2.1028 S 0 0 0 0 0 0 4.5342 2.6883 3.9992 C 0 0 0 0 0 0 9.2051 1.8611 1.3435 H 0 0 0 0 0 0 9.1326 0.9050 2.8291 H 0 0 0 0 0 0 9.0749 0.0998 1.2611 H 0 0 0 0 0 0 7.1766 2.2758 3.6218 H 0 0 0 0 0 0 6.9691 -0.0395 -0.0074 H 0 0 0 0 0 0 2.5280 0.5628 1.5790 H 0 0 0 0 0 0 0.4065 2.5795 0.5015 H 0 0 0 0 0 0 0.2342 2.9593 2.2168 H 0 0 0 0 0 0 -1.7351 -1.0822 3.0956 H 0 0 0 0 0 0 -1.0082 -1.5076 1.5692 H 0 0 0 0 0 0 2.2277 -0.0092 5.6693 H 0 0 0 0 0 0 4.5105 -0.4825 5.8799 H 0 0 0 0 0 0 6.5813 -1.4354 4.9209 H 0 0 0 0 0 0 6.5144 -2.6430 2.7453 H 0 0 0 0 0 0 4.3600 -2.8829 1.5256 H 0 0 0 0 0 0 3.5995 2.2113 4.2933 H 0 0 0 0 0 0 5.1853 2.7019 4.8731 H 0 0 0 0 0 0 4.3237 3.7209 3.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03504652 > 17_R_28_19_16_18 > -21.6732 > 0.000103184 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504652-3829 $$$$ ZINC03504765 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.8732 4.5328 -0.6436 C 0 0 0 0 0 0 -0.4977 3.9970 -0.2128 C 0 0 1 0 0 0 -0.3949 4.1856 0.8583 H 0 0 0 0 0 0 -0.3441 2.4793 -0.4552 C 0 0 0 0 0 0 -1.1414 1.8857 -1.1805 O 0 0 0 0 0 0 0.6920 1.8905 0.1667 N 0 0 0 0 0 0 1.1115 0.5345 0.1520 C 0 0 0 0 0 0 2.4388 0.2683 0.5513 C 0 0 0 0 0 0 2.9249 -1.0533 0.5786 C 0 0 0 0 0 0 2.0846 -2.1213 0.2140 C 0 0 0 0 0 0 0.7564 -1.8669 -0.1743 C 0 0 0 0 0 0 0.2675 -0.5462 -0.2025 C 0 0 0 0 0 0 2.6807 -3.7390 0.2487 Cl 0 0 0 0 0 0 0.4923 4.7293 -0.9379 O 0 0 0 0 0 0 1.7507 4.8557 -0.4782 C 0 0 0 0 0 0 2.2095 4.2915 0.5162 O 0 0 0 0 0 0 2.6109 5.7810 -1.3373 C 0 0 0 0 0 0 2.0433 7.2102 -1.4834 C 0 0 1 0 0 0 1.0431 7.1465 -1.9142 H 0 0 0 0 0 0 1.9082 7.9063 -0.1154 C 0 0 0 0 0 0 0.8981 7.7275 0.5585 O 0 0 0 0 0 0 2.8973 8.6806 0.3533 N 0 0 0 0 0 0 4.1211 9.0071 -0.2856 C 0 0 0 0 0 0 5.1537 9.5702 0.4937 C 0 0 0 0 0 0 6.3782 9.9302 -0.1032 C 0 0 0 0 0 0 6.5746 9.7382 -1.4847 C 0 0 0 0 0 0 5.5448 9.1866 -2.2708 C 0 0 0 0 0 0 4.3238 8.8212 -1.6735 C 0 0 0 0 0 0 3.0401 8.1545 -2.6707 S 0 0 0 0 0 0 -2.6787 4.0061 -0.1311 H 0 0 0 0 0 0 -1.9676 5.5934 -0.4106 H 0 0 0 0 0 0 -2.0270 4.4113 -1.7165 H 0 0 0 0 0 0 1.3109 2.5448 0.6333 H 0 0 0 0 0 0 3.0982 1.0764 0.8346 H 0 0 0 0 0 0 3.9432 -1.2503 0.8797 H 0 0 0 0 0 0 0.1096 -2.6869 -0.4491 H 0 0 0 0 0 0 -0.7601 -0.3886 -0.4938 H 0 0 0 0 0 0 3.6121 5.8217 -0.9084 H 0 0 0 0 0 0 2.7109 5.3248 -2.3216 H 0 0 0 0 0 0 2.7470 9.0456 1.2794 H 0 0 0 0 0 0 5.0179 9.7285 1.5538 H 0 0 0 0 0 0 7.1673 10.3578 0.4990 H 0 0 0 0 0 0 7.5124 10.0180 -1.9431 H 0 0 0 0 0 0 5.6896 9.0456 -3.3321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504765 > 2_S_14_4_1_3 > 18_S_29_20_17_19 > -21.7863 > 8.79647e-05 > 1 > 2_S_14_4_1_3 > 18_S_29_20_17_19 > 2_S_14_4_1_3 > 18_S_29_20_17_19 > ZINC03504765-3830 $$$$ ZINC03504767 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.3249 3.1413 1.5632 C 0 0 0 0 0 0 -0.0568 2.0240 0.5780 C 0 0 2 0 0 0 0.8202 1.3846 0.4541 H 0 0 0 0 0 0 -0.4660 2.5625 -0.8102 C 0 0 0 0 0 0 -0.7305 3.7554 -0.9564 O 0 0 0 0 0 0 -0.5103 1.6530 -1.7990 N 0 0 0 0 0 0 -0.8479 1.8133 -3.1684 C 0 0 0 0 0 0 -1.2065 0.6497 -3.8823 C 0 0 0 0 0 0 -1.5396 0.7245 -5.2487 C 0 0 0 0 0 0 -1.5092 1.9633 -5.9150 C 0 0 0 0 0 0 -1.1415 3.1269 -5.2147 C 0 0 0 0 0 0 -0.8078 3.0552 -3.8480 C 0 0 0 0 0 0 -1.9167 2.0537 -7.5881 Cl 0 0 0 0 0 0 -1.1267 1.2837 1.1677 O 0 0 0 0 0 0 -1.3685 0.0050 0.8270 C 0 0 0 0 0 0 -0.7965 -0.6181 -0.0684 O 0 0 0 0 0 0 -2.4568 -0.6374 1.6823 C 0 0 0 0 0 0 -1.8961 -1.3925 2.9054 C 0 0 1 0 0 0 -1.1006 -2.0599 2.5699 H 0 0 0 0 0 0 -1.2843 -0.4178 3.9295 C 0 0 0 0 0 0 -0.1137 -0.0686 3.8100 O 0 0 0 0 0 0 -2.0299 0.0717 4.9307 N 0 0 0 0 0 0 -3.3827 -0.2302 5.2320 C 0 0 0 0 0 0 -4.0769 0.6175 6.1209 C 0 0 0 0 0 0 -5.4151 0.3421 6.4651 C 0 0 0 0 0 0 -6.0645 -0.7877 5.9307 C 0 0 0 0 0 0 -5.3747 -1.6443 5.0514 C 0 0 0 0 0 0 -4.0399 -1.3657 4.7024 C 0 0 0 0 0 0 -3.1840 -2.4538 3.6205 S 0 0 0 0 0 0 0.6534 2.7230 2.5148 H 0 0 0 0 0 0 1.1373 3.7526 1.1691 H 0 0 0 0 0 0 -0.5210 3.8003 1.7617 H 0 0 0 0 0 0 -0.3725 0.6995 -1.4817 H 0 0 0 0 0 0 -1.2350 -0.3103 -3.3866 H 0 0 0 0 0 0 -1.8185 -0.1685 -5.7882 H 0 0 0 0 0 0 -1.1128 4.0770 -5.7272 H 0 0 0 0 0 0 -0.5186 3.9656 -3.3448 H 0 0 0 0 0 0 -3.1619 0.1303 2.0012 H 0 0 0 0 0 0 -3.0125 -1.3282 1.0489 H 0 0 0 0 0 0 -1.5654 0.7477 5.5145 H 0 0 0 0 0 0 -3.5922 1.4858 6.5433 H 0 0 0 0 0 0 -5.9437 0.9969 7.1435 H 0 0 0 0 0 0 -7.0897 -1.0008 6.1980 H 0 0 0 0 0 0 -5.8677 -2.5159 4.6459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504767 > 2_R_14_4_1_3 > 18_S_29_20_17_19 > -21.5416 > 7.03011e-05 > 1 > 2_R_14_4_1_3 > 18_S_29_20_17_19 > 2_R_14_4_1_3 > 18_S_29_20_17_19 > ZINC03504767-3831 $$$$ ZINC03504768 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8567 -2.9341 -4.1988 C 0 0 0 0 0 0 3.3308 -2.8164 -3.7774 C 0 0 1 0 0 0 3.5650 -3.6884 -3.1625 H 0 0 0 0 0 0 4.2986 -2.7958 -4.9805 C 0 0 0 0 0 0 3.8687 -2.5916 -6.1154 O 0 0 0 0 0 0 5.5942 -3.0063 -4.6908 N 0 0 0 0 0 0 6.7239 -3.0458 -5.5494 C 0 0 0 0 0 0 7.9915 -2.8780 -4.9518 C 0 0 0 0 0 0 9.1614 -2.9202 -5.7348 C 0 0 0 0 0 0 9.0738 -3.1388 -7.1219 C 0 0 0 0 0 0 7.8155 -3.3191 -7.7249 C 0 0 0 0 0 0 6.6437 -3.2774 -6.9443 C 0 0 0 0 0 0 10.5069 -3.1909 -8.0796 Cl 0 0 0 0 0 0 3.4589 -1.6210 -3.0061 O 0 0 0 0 0 0 4.4496 -1.4654 -2.1095 C 0 0 0 0 0 0 5.3837 -2.2482 -1.9312 O 0 0 0 0 0 0 4.3113 -0.1827 -1.2945 C 0 0 0 0 0 0 3.5575 -0.3910 0.0355 C 0 0 2 0 0 0 3.9998 -1.2402 0.5590 H 0 0 0 0 0 0 2.0726 -0.7188 -0.2110 C 0 0 0 0 0 0 1.7320 -1.8826 -0.4011 O 0 0 0 0 0 0 1.1578 0.2608 -0.2476 N 0 0 0 0 0 0 1.3640 1.6480 -0.0352 C 0 0 0 0 0 0 0.3477 2.5446 -0.4273 C 0 0 0 0 0 0 0.5015 3.9289 -0.2145 C 0 0 0 0 0 0 1.6677 4.4245 0.4003 C 0 0 0 0 0 0 2.6817 3.5347 0.8040 C 0 0 0 0 0 0 2.5310 2.1525 0.5857 C 0 0 0 0 0 0 3.7943 1.0511 1.1129 S 0 0 0 0 0 0 1.6897 -3.8281 -4.8004 H 0 0 0 0 0 0 1.2077 -2.9940 -3.3249 H 0 0 0 0 0 0 1.5435 -2.0726 -4.7895 H 0 0 0 0 0 0 5.7879 -3.0453 -3.6960 H 0 0 0 0 0 0 8.0776 -2.7092 -3.8877 H 0 0 0 0 0 0 10.1281 -2.7856 -5.2726 H 0 0 0 0 0 0 7.7484 -3.4924 -8.7888 H 0 0 0 0 0 0 5.6959 -3.4318 -7.4379 H 0 0 0 0 0 0 3.8112 0.5740 -1.8992 H 0 0 0 0 0 0 5.3142 0.1919 -1.0920 H 0 0 0 0 0 0 0.2240 -0.0389 -0.4749 H 0 0 0 0 0 0 -0.5552 2.1807 -0.8961 H 0 0 0 0 0 0 -0.2784 4.6120 -0.5203 H 0 0 0 0 0 0 1.7837 5.4860 0.5668 H 0 0 0 0 0 0 3.5740 3.9112 1.2828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504768 > 2_S_14_4_1_3 > 18_R_29_20_17_19 > -21.5416 > 0.000174222 > 1 > 2_S_14_4_1_3 > 18_R_29_20_17_19 > 2_S_14_4_1_3 > 18_R_29_20_17_19 > ZINC03504768-3832 $$$$ ZINC03504770 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6557 0.4614 0.3562 C 0 0 0 0 0 0 -2.3851 1.2198 -0.0623 C 0 0 2 0 0 0 -2.4635 1.4219 -1.1330 H 0 0 0 0 0 0 -1.0948 0.4076 0.1851 C 0 0 0 0 0 0 -1.1211 -0.5897 0.9054 O 0 0 0 0 0 0 0.0105 0.8665 -0.4270 N 0 0 0 0 0 0 1.3381 0.3646 -0.4056 C 0 0 0 0 0 0 2.3662 1.2504 -0.7936 C 0 0 0 0 0 0 3.7078 0.8223 -0.8137 C 0 0 0 0 0 0 4.0319 -0.4986 -0.4532 C 0 0 0 0 0 0 3.0127 -1.3922 -0.0763 C 0 0 0 0 0 0 1.6700 -0.9669 -0.0553 C 0 0 0 0 0 0 5.6748 -1.0217 -0.4791 Cl 0 0 0 0 0 0 -2.3599 2.4473 0.6690 O 0 0 0 0 0 0 -1.6836 3.5202 0.2191 C 0 0 0 0 0 0 -0.9498 3.5404 -0.7702 O 0 0 0 0 0 0 -1.8913 4.7631 1.0827 C 0 0 0 0 0 0 -3.3688 5.1925 1.2208 C 0 0 2 0 0 0 -3.9359 4.3619 1.6437 H 0 0 0 0 0 0 -3.9917 5.5199 -0.1500 C 0 0 0 0 0 0 -4.4663 4.6163 -0.8316 O 0 0 0 0 0 0 -3.9919 6.7783 -0.6126 N 0 0 0 0 0 0 -3.5024 7.9415 0.0352 C 0 0 0 0 0 0 -3.3071 9.1060 -0.7372 C 0 0 0 0 0 0 -2.8432 10.2904 -0.1313 C 0 0 0 0 0 0 -2.5805 10.3209 1.2521 C 0 0 0 0 0 0 -2.7832 9.1656 2.0313 C 0 0 0 0 0 0 -3.2407 7.9806 1.4251 C 0 0 0 0 0 0 -3.5099 6.5533 2.4136 S 0 0 0 0 0 0 -3.6617 0.2602 1.4281 H 0 0 0 0 0 0 -4.5491 1.0395 0.1197 H 0 0 0 0 0 0 -3.7313 -0.4953 -0.1615 H 0 0 0 0 0 0 -0.1225 1.7590 -0.8902 H 0 0 0 0 0 0 2.1354 2.2683 -1.0736 H 0 0 0 0 0 0 4.4907 1.5063 -1.1062 H 0 0 0 0 0 0 3.2606 -2.4077 0.1954 H 0 0 0 0 0 0 0.9125 -1.6825 0.2275 H 0 0 0 0 0 0 -1.4767 4.5571 2.0689 H 0 0 0 0 0 0 -1.3056 5.5803 0.6618 H 0 0 0 0 0 0 -4.3659 6.8884 -1.5409 H 0 0 0 0 0 0 -3.5081 9.1011 -1.7988 H 0 0 0 0 0 0 -2.6919 11.1787 -0.7283 H 0 0 0 0 0 0 -2.2285 11.2306 1.7173 H 0 0 0 0 0 0 -2.5902 9.1882 3.0940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504770 > 2_R_14_4_1_3 > 18_R_29_20_17_19 > -21.7863 > 0.000107937 > 1 > 2_R_14_4_1_3 > 18_R_29_20_17_19 > 2_R_14_4_1_3 > 18_R_29_20_17_19 > ZINC03504770-3833 $$$$ ZINC03504800 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7064 -6.8792 3.2774 C 0 0 0 0 0 0 0.6145 -6.9645 4.7977 C 0 0 0 0 0 0 0.1671 -5.8372 5.5374 C 0 0 0 0 0 0 0.0691 -5.9245 6.9472 C 0 0 0 0 0 0 0.4326 -7.1050 7.6179 C 0 0 0 0 0 0 0.8888 -8.2142 6.8867 C 0 0 0 0 0 0 0.9794 -8.1523 5.4841 C 0 0 0 0 0 0 1.5415 -9.5579 4.6483 Cl 0 0 0 0 0 0 -0.2155 -4.6641 4.8253 N 0 0 0 0 0 0 -0.2562 -3.3858 5.2426 C 0 0 0 0 0 0 0.0772 -3.0118 6.3655 O 0 0 0 0 0 0 -0.7443 -2.3469 4.2214 C 0 0 0 0 0 0 0.2570 -2.0679 3.2428 O 0 0 0 0 0 0 0.4554 -2.8910 2.2013 C 0 0 0 0 0 0 -0.1243 -3.9614 2.0167 O 0 0 0 0 0 0 1.5010 -2.3666 1.2214 C 0 0 0 0 0 0 0.8796 -1.6438 0.0091 C 0 0 1 0 0 0 0.0918 -2.2728 -0.4089 H 0 0 0 0 0 0 0.2349 -0.3109 0.4329 C 0 0 0 0 0 0 -0.9196 -0.3024 0.8489 O 0 0 0 0 0 0 0.9355 0.8312 0.3803 N 0 0 0 0 0 0 2.2669 1.0124 -0.0740 C 0 0 0 0 0 0 2.9258 2.2184 0.2455 C 0 0 0 0 0 0 4.2411 2.4493 -0.2036 C 0 0 0 0 0 0 4.9024 1.4803 -0.9830 C 0 0 0 0 0 0 4.2473 0.2789 -1.3149 C 0 0 0 0 0 0 2.9357 0.0454 -0.8609 C 0 0 0 0 0 0 2.1221 -1.4484 -1.3004 S 0 0 0 0 0 0 1.3901 -6.0808 2.9886 H 0 0 0 0 0 0 1.0664 -7.7925 2.8083 H 0 0 0 0 0 0 -0.2736 -6.6655 2.8505 H 0 0 0 0 0 0 -0.2913 -5.0951 7.5380 H 0 0 0 0 0 0 0.3582 -7.1584 8.6942 H 0 0 0 0 0 0 1.1681 -9.1215 7.4021 H 0 0 0 0 0 0 -0.3957 -4.7827 3.8350 H 0 0 0 0 0 0 -0.9747 -1.4184 4.7446 H 0 0 0 0 0 0 -1.6766 -2.6772 3.7589 H 0 0 0 0 0 0 2.0892 -3.2172 0.8783 H 0 0 0 0 0 0 2.1880 -1.7036 1.7476 H 0 0 0 0 0 0 0.4525 1.6413 0.7325 H 0 0 0 0 0 0 2.4314 2.9740 0.8388 H 0 0 0 0 0 0 4.7428 3.3733 0.0473 H 0 0 0 0 0 0 5.9099 1.6593 -1.3306 H 0 0 0 0 0 0 4.7491 -0.4629 -1.9192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504800 > 17_S_28_19_16_18 > -18.4588 > 7.84441e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504800-3834 $$$$ ZINC03504802 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.1434 0.1270 1.2070 C 0 0 0 0 0 0 2.8062 0.3268 0.5005 C 0 0 0 0 0 0 2.3219 -0.6769 -0.3805 C 0 0 0 0 0 0 1.0874 -0.4817 -1.0459 C 0 0 0 0 0 0 0.3306 0.6815 -0.8231 C 0 0 0 0 0 0 0.8035 1.6667 0.0596 C 0 0 0 0 0 0 2.0347 1.4981 0.7191 C 0 0 0 0 0 0 2.5585 2.7548 1.7851 Cl 0 0 0 0 0 0 3.1244 -1.8330 -0.6020 N 0 0 0 0 0 0 2.7587 -3.0628 -1.0066 C 0 0 0 0 0 0 1.5989 -3.4014 -1.2352 O 0 0 0 0 0 0 3.8863 -4.0931 -1.1727 C 0 0 0 0 0 0 4.3461 -4.5706 0.0916 O 0 0 0 0 0 0 5.2082 -3.8543 0.8302 C 0 0 0 0 0 0 5.6257 -2.7304 0.5504 O 0 0 0 0 0 0 5.6494 -4.5806 2.0976 C 0 0 0 0 0 0 7.0080 -5.2932 1.9401 C 0 0 2 0 0 0 7.7233 -4.5933 1.5051 H 0 0 0 0 0 0 6.8925 -6.4949 0.9838 C 0 0 0 0 0 0 7.0060 -6.3190 -0.2254 O 0 0 0 0 0 0 6.6381 -7.7221 1.4604 N 0 0 0 0 0 0 6.4836 -8.1121 2.8153 C 0 0 0 0 0 0 5.9097 -9.3716 3.0889 C 0 0 0 0 0 0 5.7570 -9.8082 4.4198 C 0 0 0 0 0 0 6.1859 -8.9926 5.4850 C 0 0 0 0 0 0 6.7693 -7.7389 5.2193 C 0 0 0 0 0 0 6.9160 -7.3000 3.8900 C 0 0 0 0 0 0 7.6653 -5.7431 3.5717 S 0 0 0 0 0 0 4.9451 0.0193 0.4762 H 0 0 0 0 0 0 4.4190 0.9492 1.8640 H 0 0 0 0 0 0 4.1114 -0.7743 1.8194 H 0 0 0 0 0 0 0.7021 -1.2128 -1.7415 H 0 0 0 0 0 0 -0.6121 0.8173 -1.3326 H 0 0 0 0 0 0 0.2219 2.5607 0.2308 H 0 0 0 0 0 0 4.0979 -1.7586 -0.3303 H 0 0 0 0 0 0 3.5066 -4.9442 -1.7386 H 0 0 0 0 0 0 4.7021 -3.6719 -1.7636 H 0 0 0 0 0 0 5.7138 -3.8426 2.8967 H 0 0 0 0 0 0 4.8787 -5.2932 2.3920 H 0 0 0 0 0 0 6.5210 -8.4337 0.7578 H 0 0 0 0 0 0 5.5794 -10.0115 2.2834 H 0 0 0 0 0 0 5.3132 -10.7723 4.6241 H 0 0 0 0 0 0 6.0722 -9.3294 6.5056 H 0 0 0 0 0 0 7.1064 -7.1145 6.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504802 > 17_R_28_19_16_18 > -18.4588 > 6.59035e-05 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504802-3835 $$$$ ZINC03504804 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0662 -9.3431 5.1515 C 0 0 0 0 0 0 0.6838 -8.0508 5.8530 C 0 0 0 0 0 0 0.6627 -8.0375 7.2626 C 0 0 0 0 0 0 0.3118 -6.8692 7.9579 C 0 0 0 0 0 0 -0.0165 -5.7017 7.2493 C 0 0 0 0 0 0 0.0116 -5.6879 5.8346 C 0 0 0 0 0 0 0.3526 -6.8735 5.1301 C 0 0 0 0 0 0 0.3668 -6.8576 3.6041 C 0 0 0 0 0 0 -0.3384 -4.5311 5.0820 N 0 0 0 0 0 0 -0.3162 -3.2342 5.4386 C 0 0 0 0 0 0 0.0642 -2.8175 6.5313 O 0 0 0 0 0 0 -0.7925 -2.2274 4.3806 C 0 0 0 0 0 0 0.1974 -2.0272 3.3719 O 0 0 0 0 0 0 0.3434 -2.9004 2.3634 C 0 0 0 0 0 0 -0.2872 -3.9492 2.2289 O 0 0 0 0 0 0 1.3982 -2.4648 1.3503 C 0 0 0 0 0 0 0.7945 -1.7641 0.1163 C 0 0 1 0 0 0 -0.0247 -2.3741 -0.2681 H 0 0 0 0 0 0 0.2137 -0.3883 0.4926 C 0 0 0 0 0 0 -0.9367 -0.3111 0.9125 O 0 0 0 0 0 0 0.9655 0.7175 0.3930 N 0 0 0 0 0 0 2.2995 0.8201 -0.0782 C 0 0 0 0 0 0 3.0163 2.0050 0.1917 C 0 0 0 0 0 0 4.3365 2.1581 -0.2763 C 0 0 0 0 0 0 4.9447 1.1319 -1.0250 C 0 0 0 0 0 0 4.2317 -0.0491 -1.3074 C 0 0 0 0 0 0 2.9152 -0.2048 -0.8345 C 0 0 0 0 0 0 2.0294 -1.6745 -1.2118 S 0 0 0 0 0 0 1.9508 -9.1950 4.5318 H 0 0 0 0 0 0 1.2937 -10.1340 5.8666 H 0 0 0 0 0 0 0.2480 -9.6934 4.5217 H 0 0 0 0 0 0 0.9129 -8.9270 7.8227 H 0 0 0 0 0 0 0.2911 -6.8665 9.0377 H 0 0 0 0 0 0 -0.2956 -4.8262 7.8159 H 0 0 0 0 0 0 1.0918 -6.1261 3.2466 H 0 0 0 0 0 0 0.6280 -7.8125 3.1541 H 0 0 0 0 0 0 -0.6160 -6.5833 3.2201 H 0 0 0 0 0 0 -0.5547 -4.6910 4.1059 H 0 0 0 0 0 0 -0.9815 -1.2690 4.8650 H 0 0 0 0 0 0 -1.7447 -2.5470 3.9524 H 0 0 0 0 0 0 1.9426 -3.3548 1.0362 H 0 0 0 0 0 0 2.1216 -1.8133 1.8410 H 0 0 0 0 0 0 0.5231 1.5614 0.7182 H 0 0 0 0 0 0 2.5631 2.8036 0.7609 H 0 0 0 0 0 0 4.8827 3.0662 -0.0633 H 0 0 0 0 0 0 5.9560 1.2512 -1.3870 H 0 0 0 0 0 0 4.6929 -0.8348 -1.8880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504804 > 17_S_28_19_16_18 > -21.7535 > 0.000106293 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504804-3836 $$$$ ZINC03504806 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.2722 1.6141 1.3830 C 0 0 0 0 0 0 7.4206 2.4465 0.4394 C 0 0 0 0 0 0 8.0132 3.5625 -0.1857 C 0 0 0 0 0 0 7.2697 4.3610 -1.0695 C 0 0 0 0 0 0 5.9247 4.0531 -1.3325 C 0 0 0 0 0 0 5.3052 2.9461 -0.7056 C 0 0 0 0 0 0 6.0607 2.1292 0.1777 C 0 0 0 0 0 0 5.3922 0.9275 0.8395 C 0 0 0 0 0 0 3.9518 2.5887 -0.9660 N 0 0 0 0 0 0 2.9329 3.3460 -1.4107 C 0 0 0 0 0 0 3.0102 4.5504 -1.6470 O 0 0 0 0 0 0 1.5890 2.6303 -1.6143 C 0 0 0 0 0 0 0.9383 2.3835 -0.3681 O 0 0 0 0 0 0 1.2891 1.3407 0.4005 C 0 0 0 0 0 0 2.2025 0.5510 0.1604 O 0 0 0 0 0 0 0.4216 1.2062 1.6486 C 0 0 0 0 0 0 -0.7165 0.1788 1.4827 C 0 0 2 0 0 0 -0.2992 -0.7456 1.0800 H 0 0 0 0 0 0 -1.7752 0.6850 0.4854 C 0 0 0 0 0 0 -1.6211 0.4837 -0.7153 O 0 0 0 0 0 0 -2.8450 1.3681 0.9176 N 0 0 0 0 0 0 -3.1904 1.6826 2.2569 C 0 0 0 0 0 0 -4.1720 2.6709 2.4815 C 0 0 0 0 0 0 -4.5612 2.9991 3.7953 C 0 0 0 0 0 0 -3.9787 2.3347 4.8922 C 0 0 0 0 0 0 -3.0062 1.3398 4.6753 C 0 0 0 0 0 0 -2.6126 1.0163 3.3632 C 0 0 0 0 0 0 -1.4136 -0.2418 3.1057 S 0 0 0 0 0 0 7.8392 1.6068 2.3836 H 0 0 0 0 0 0 8.3500 0.5877 1.0239 H 0 0 0 0 0 0 9.2839 2.0124 1.4649 H 0 0 0 0 0 0 9.0466 3.8133 0.0060 H 0 0 0 0 0 0 7.7306 5.2112 -1.5505 H 0 0 0 0 0 0 5.3877 4.6798 -2.0283 H 0 0 0 0 0 0 5.0176 0.2389 0.0818 H 0 0 0 0 0 0 6.0515 0.3565 1.4890 H 0 0 0 0 0 0 4.5509 1.2589 1.4487 H 0 0 0 0 0 0 3.6864 1.6490 -0.6982 H 0 0 0 0 0 0 1.7306 1.7096 -2.1839 H 0 0 0 0 0 0 0.9385 3.2653 -2.2164 H 0 0 0 0 0 0 1.0696 0.9050 2.4711 H 0 0 0 0 0 0 0.0159 2.1831 1.9124 H 0 0 0 0 0 0 -3.4506 1.7116 0.1904 H 0 0 0 0 0 0 -4.6319 3.1871 1.6513 H 0 0 0 0 0 0 -5.3107 3.7599 3.9621 H 0 0 0 0 0 0 -4.2802 2.5841 5.8996 H 0 0 0 0 0 0 -2.5631 0.8231 5.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504806 > 17_R_28_19_16_18 > -21.7535 > 0.000107351 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504806-3837 $$$$ ZINC03504812 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.5923 -8.7947 8.2632 C 0 0 0 0 0 0 1.1189 -7.6938 7.3315 C 0 0 0 0 0 0 0.3734 -6.6176 7.8547 C 0 0 0 0 0 0 -0.0774 -5.5829 7.0142 C 0 0 0 0 0 0 0.2199 -5.6088 5.6321 C 0 0 0 0 0 0 0.9570 -6.6919 5.1098 C 0 0 0 0 0 0 1.4114 -7.7318 5.9480 C 0 0 0 0 0 0 2.2082 -8.8772 5.3492 C 0 0 0 0 0 0 -0.2095 -4.6166 4.7115 N 0 0 0 0 0 0 -0.6400 -3.3620 4.9308 C 0 0 0 0 0 0 -0.7372 -2.8397 6.0397 O 0 0 0 0 0 0 -1.0252 -2.5511 3.6835 C 0 0 0 0 0 0 0.1296 -2.1295 2.9564 O 0 0 0 0 0 0 0.7818 -2.9711 2.1366 C 0 0 0 0 0 0 0.5154 -4.1626 1.9747 O 0 0 0 0 0 0 1.9277 -2.2978 1.3867 C 0 0 0 0 0 0 1.5350 -1.8477 -0.0351 C 0 0 1 0 0 0 1.0463 -2.6802 -0.5442 H 0 0 0 0 0 0 0.5336 -0.6786 0.0129 C 0 0 0 0 0 0 -0.6672 -0.9132 0.1071 O 0 0 0 0 0 0 0.9673 0.5898 -0.0174 N 0 0 0 0 0 0 2.3049 1.0468 -0.1346 C 0 0 0 0 0 0 2.5815 2.3961 0.1711 C 0 0 0 0 0 0 3.8924 2.8976 0.0473 C 0 0 0 0 0 0 4.9329 2.0561 -0.3921 C 0 0 0 0 0 0 4.6622 0.7111 -0.7093 C 0 0 0 0 0 0 3.3540 0.2083 -0.5795 C 0 0 0 0 0 0 3.0258 -1.4660 -0.9989 S 0 0 0 0 0 0 1.1773 -9.7561 7.9601 H 0 0 0 0 0 0 2.6800 -8.8649 8.2496 H 0 0 0 0 0 0 1.2828 -8.6065 9.2915 H 0 0 0 0 0 0 0.1380 -6.5766 8.9081 H 0 0 0 0 0 0 -0.6548 -4.7835 7.4532 H 0 0 0 0 0 0 1.1825 -6.7247 4.0534 H 0 0 0 0 0 0 1.6962 -9.8253 5.5139 H 0 0 0 0 0 0 2.3419 -8.7523 4.2744 H 0 0 0 0 0 0 3.1973 -8.9325 5.8042 H 0 0 0 0 0 0 -0.0946 -4.8457 3.7307 H 0 0 0 0 0 0 -1.5734 -1.6617 3.9952 H 0 0 0 0 0 0 -1.7062 -3.1259 3.0527 H 0 0 0 0 0 0 2.7503 -3.0103 1.3311 H 0 0 0 0 0 0 2.2888 -1.4490 1.9677 H 0 0 0 0 0 0 0.2469 1.2863 0.0801 H 0 0 0 0 0 0 1.7942 3.0562 0.5054 H 0 0 0 0 0 0 4.0998 3.9311 0.2867 H 0 0 0 0 0 0 5.9375 2.4420 -0.4905 H 0 0 0 0 0 0 5.4567 0.0651 -1.0539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504812 > 17_S_28_19_16_18 > -20.3762 > 6.2094e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504812-3838 $$$$ ZINC03504813 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9933 2.1652 -0.2660 C 0 0 0 0 0 0 -3.5009 2.2604 -0.0048 C 0 0 0 0 0 0 -2.9858 3.3913 0.6612 C 0 0 0 0 0 0 -1.6066 3.5061 0.9157 C 0 0 0 0 0 0 -0.7192 2.4876 0.4983 C 0 0 0 0 0 0 -1.2386 1.3527 -0.1585 C 0 0 0 0 0 0 -2.6204 1.2325 -0.4161 C 0 0 0 0 0 0 -3.1404 -0.0014 -1.1321 C 0 0 0 0 0 0 0.6817 2.5150 0.7290 N 0 0 0 0 0 0 1.4875 3.5465 1.0357 C 0 0 0 0 0 0 1.1127 4.7093 1.1750 O 0 0 0 0 0 0 2.9769 3.2122 1.2130 C 0 0 0 0 0 0 3.6111 2.9665 -0.0429 O 0 0 0 0 0 0 3.4802 1.7850 -0.6695 C 0 0 0 0 0 0 2.7799 0.8464 -0.2883 O 0 0 0 0 0 0 4.3107 1.6972 -1.9468 C 0 0 0 0 0 0 5.6637 0.9872 -1.7378 C 0 0 2 0 0 0 5.4896 0.0491 -1.2081 H 0 0 0 0 0 0 6.6079 1.8424 -0.8723 C 0 0 0 0 0 0 6.5480 1.7615 0.3507 O 0 0 0 0 0 0 7.4710 2.6938 -1.4451 N 0 0 0 0 0 0 7.6856 2.9105 -2.8304 C 0 0 0 0 0 0 8.3983 4.0621 -3.2262 C 0 0 0 0 0 0 8.6530 4.3053 -4.5904 C 0 0 0 0 0 0 8.2054 3.3940 -5.5666 C 0 0 0 0 0 0 7.5028 2.2370 -5.1783 C 0 0 0 0 0 0 7.2428 1.9973 -3.8160 C 0 0 0 0 0 0 6.3838 0.5394 -3.3435 S 0 0 0 0 0 0 -5.4113 1.2857 0.2239 H 0 0 0 0 0 0 -5.5205 3.0410 0.1132 H 0 0 0 0 0 0 -5.1898 2.0946 -1.3359 H 0 0 0 0 0 0 -3.6459 4.1823 0.9856 H 0 0 0 0 0 0 -1.2552 4.3828 1.4383 H 0 0 0 0 0 0 -0.5693 0.5651 -0.4743 H 0 0 0 0 0 0 -3.8561 -0.5332 -0.5050 H 0 0 0 0 0 0 -3.6339 0.2775 -2.0632 H 0 0 0 0 0 0 -2.3328 -0.6920 -1.3762 H 0 0 0 0 0 0 1.1750 1.6474 0.5513 H 0 0 0 0 0 0 3.4758 4.0590 1.6852 H 0 0 0 0 0 0 3.0975 2.3668 1.8933 H 0 0 0 0 0 0 3.7230 1.1546 -2.6867 H 0 0 0 0 0 0 4.4655 2.7000 -2.3454 H 0 0 0 0 0 0 8.0040 3.2544 -0.8007 H 0 0 0 0 0 0 8.7523 4.7691 -2.4899 H 0 0 0 0 0 0 9.1959 5.1911 -4.8886 H 0 0 0 0 0 0 8.4042 3.5789 -6.6127 H 0 0 0 0 0 0 7.1649 1.5323 -5.9242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504813 > 17_R_28_19_16_18 > -20.3762 > 0.000113989 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504813-3839 $$$$ ZINC03504827 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2733 -6.5869 9.2952 C 0 0 0 0 0 0 0.5444 -6.6398 7.8057 C 0 0 0 0 0 0 1.3008 -7.6937 7.2593 C 0 0 0 0 0 0 1.5439 -7.7454 5.8741 C 0 0 0 0 0 0 1.0347 -6.7391 5.0166 C 0 0 0 0 0 0 0.2830 -5.6774 5.5680 C 0 0 0 0 0 0 0.0320 -5.6361 6.9604 C 0 0 0 0 0 0 -0.2040 -4.7152 4.6448 N 0 0 0 0 0 0 -0.6939 -3.4817 4.8510 C 0 0 0 0 0 0 -0.8260 -2.9596 5.9568 O 0 0 0 0 0 0 -1.1088 -2.6944 3.5991 C 0 0 0 0 0 0 0.0330 -2.2683 2.8555 O 0 0 0 0 0 0 0.6453 -3.0987 1.9960 C 0 0 0 0 0 0 0.3375 -4.2728 1.7954 O 0 0 0 0 0 0 1.8021 -2.4364 1.2534 C 0 0 0 0 0 0 1.4037 -1.9211 -0.1442 C 0 0 1 0 0 0 0.8708 -2.7136 -0.6725 H 0 0 0 0 0 0 0.4553 -0.7126 -0.0354 C 0 0 0 0 0 0 -0.7535 -0.8974 0.0659 O 0 0 0 0 0 0 0.9444 0.5358 -0.0223 N 0 0 0 0 0 0 2.2991 0.9380 -0.1453 C 0 0 0 0 0 0 2.6407 2.2602 0.2090 C 0 0 0 0 0 0 3.9705 2.7082 0.0814 C 0 0 0 0 0 0 4.9649 1.8403 -0.4102 C 0 0 0 0 0 0 4.6292 0.5225 -0.7759 C 0 0 0 0 0 0 3.3021 0.0730 -0.6425 C 0 0 0 0 0 0 2.8924 -1.5668 -1.1220 S 0 0 0 0 0 0 1.2270 -6.7234 3.6497 O 0 0 0 0 0 0 1.9867 -7.7684 3.0621 C 0 0 0 0 0 0 -0.6802 -7.0645 9.5212 H 0 0 0 0 0 0 1.0565 -7.0983 9.8553 H 0 0 0 0 0 0 0.2310 -5.5544 9.6440 H 0 0 0 0 0 0 1.6951 -8.4701 7.8991 H 0 0 0 0 0 0 2.1243 -8.5712 5.4937 H 0 0 0 0 0 0 -0.5575 -4.8453 7.3984 H 0 0 0 0 0 0 -0.0682 -4.9725 3.6721 H 0 0 0 0 0 0 -1.6626 -1.8069 3.9065 H 0 0 0 0 0 0 -1.7937 -3.2860 2.9884 H 0 0 0 0 0 0 2.5980 -3.1745 1.1585 H 0 0 0 0 0 0 2.2010 -1.6230 1.8597 H 0 0 0 0 0 0 0.2570 1.2585 0.1144 H 0 0 0 0 0 0 1.8892 2.9400 0.5838 H 0 0 0 0 0 0 4.2278 3.7209 0.3581 H 0 0 0 0 0 0 5.9840 2.1853 -0.5115 H 0 0 0 0 0 0 5.3881 -0.1433 -1.1605 H 0 0 0 0 0 0 1.5187 -8.7405 3.2226 H 0 0 0 0 0 0 2.0470 -7.6054 1.9860 H 0 0 0 0 0 0 3.0059 -7.7873 3.4502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03504827 > 16_S_27_18_15_17 > -22.4453 > 8.91638e-05 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504827-3840 $$$$ ZINC03504831 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3270 -2.1492 -7.7421 C 0 0 0 0 0 0 -0.7764 -1.3428 -8.4072 C 0 0 0 0 0 0 -0.5800 -0.9075 -9.7342 C 0 0 0 0 0 0 -1.5506 -0.1208 -10.3791 C 0 0 0 0 0 0 -2.7246 0.2447 -9.6976 C 0 0 0 0 0 0 -2.9411 -0.1862 -8.3728 C 0 0 0 0 0 0 -1.9785 -1.0030 -7.7296 C 0 0 0 0 0 0 -2.2214 -1.3897 -6.3881 N 0 0 0 0 0 0 -2.3687 -2.6391 -5.9191 C 0 0 0 0 0 0 -2.2043 -3.6483 -6.6025 O 0 0 0 0 0 0 -2.7755 -2.7839 -4.4442 C 0 0 0 0 0 0 -1.7817 -2.2527 -3.5658 O 0 0 0 0 0 0 -1.7222 -0.9368 -3.3013 C 0 0 0 0 0 0 -2.4167 -0.0698 -3.8323 O 0 0 0 0 0 0 -0.6741 -0.5906 -2.2474 C 0 0 0 0 0 0 -1.2695 -0.4401 -0.8327 C 0 0 1 0 0 0 -2.1363 0.2208 -0.8857 H 0 0 0 0 0 0 -1.7522 -1.7979 -0.2890 C 0 0 0 0 0 0 -2.8810 -2.1934 -0.5635 O 0 0 0 0 0 0 -0.9382 -2.5618 0.4538 N 0 0 0 0 0 0 0.3840 -2.2671 0.8743 C 0 0 0 0 0 0 1.1793 -3.3207 1.3725 C 0 0 0 0 0 0 2.4910 -3.0690 1.8213 C 0 0 0 0 0 0 3.0122 -1.7610 1.7838 C 0 0 0 0 0 0 2.2205 -0.7027 1.2980 C 0 0 0 0 0 0 0.9125 -0.9552 0.8437 C 0 0 0 0 0 0 -0.0721 0.3777 0.2602 S 0 0 0 0 0 0 -4.2185 0.2248 -7.6599 C 0 0 0 0 0 0 0.1043 -3.2144 -7.8042 H 0 0 0 0 0 0 1.2869 -1.9774 -8.2289 H 0 0 0 0 0 0 0.4382 -1.8774 -6.6927 H 0 0 0 0 0 0 0.3240 -1.1706 -10.2638 H 0 0 0 0 0 0 -1.3903 0.2091 -11.3952 H 0 0 0 0 0 0 -3.4587 0.8572 -10.2004 H 0 0 0 0 0 0 -2.4553 -0.6496 -5.7368 H 0 0 0 0 0 0 -2.8974 -3.8427 -4.2138 H 0 0 0 0 0 0 -3.7497 -2.3202 -4.2777 H 0 0 0 0 0 0 -0.2008 0.3442 -2.5464 H 0 0 0 0 0 0 0.1065 -1.3515 -2.2517 H 0 0 0 0 0 0 -1.3183 -3.4569 0.7144 H 0 0 0 0 0 0 0.7932 -4.3290 1.4123 H 0 0 0 0 0 0 3.0974 -3.8802 2.1985 H 0 0 0 0 0 0 4.0169 -1.5675 2.1319 H 0 0 0 0 0 0 2.6147 0.3029 1.2755 H 0 0 0 0 0 0 -3.9878 0.8123 -6.7708 H 0 0 0 0 0 0 -4.8593 0.8276 -8.3036 H 0 0 0 0 0 0 -4.7836 -0.6572 -7.3570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504831 > 16_S_27_18_15_17 > -21.2681 > 0.000116603 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504831-3841 $$$$ ZINC03504834 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8429 3.0039 1.3589 C 0 0 0 0 0 0 0.5509 2.3753 1.8522 C 0 0 0 0 0 0 -0.6115 2.4927 1.0631 C 0 0 0 0 0 0 -1.8222 1.9230 1.4937 C 0 0 0 0 0 0 -1.8739 1.2205 2.7104 C 0 0 0 0 0 0 -0.7201 1.0867 3.5101 C 0 0 0 0 0 0 0.4972 1.6894 3.0916 C 0 0 0 0 0 0 1.6918 1.5647 3.8453 N 0 0 0 0 0 0 1.9232 2.0737 5.0662 C 0 0 0 0 0 0 1.0726 2.6553 5.7378 O 0 0 0 0 0 0 3.3383 1.8887 5.6335 C 0 0 0 0 0 0 4.2511 2.8299 5.0692 O 0 0 0 0 0 0 4.7697 2.6433 3.8453 C 0 0 0 0 0 0 4.4890 1.7188 3.0823 O 0 0 0 0 0 0 5.7811 3.7191 3.4606 C 0 0 0 0 0 0 7.2412 3.2876 3.7056 C 0 0 2 0 0 0 7.3933 2.2990 3.2691 H 0 0 0 0 0 0 7.5396 3.1822 5.2128 C 0 0 0 0 0 0 7.2883 2.1391 5.8083 O 0 0 0 0 0 0 8.0420 4.2302 5.8815 N 0 0 0 0 0 0 8.4007 5.5002 5.3616 C 0 0 0 0 0 0 8.6074 6.5615 6.2680 C 0 0 0 0 0 0 8.9862 7.8341 5.7966 C 0 0 0 0 0 0 9.1700 8.0511 4.4171 C 0 0 0 0 0 0 8.9759 6.9939 3.5074 C 0 0 0 0 0 0 8.5913 5.7243 3.9778 C 0 0 0 0 0 0 8.3730 4.4086 2.8341 S 0 0 0 0 0 0 -0.8221 0.2784 4.7932 C 0 0 0 0 0 0 2.5833 2.2327 1.1462 H 0 0 0 0 0 0 2.2491 3.6810 2.1106 H 0 0 0 0 0 0 1.6844 3.5778 0.4459 H 0 0 0 0 0 0 -0.5825 3.0228 0.1223 H 0 0 0 0 0 0 -2.7109 2.0185 0.8870 H 0 0 0 0 0 0 -2.8073 0.7769 3.0248 H 0 0 0 0 0 0 2.5174 1.2626 3.3420 H 0 0 0 0 0 0 3.3095 2.0472 6.7118 H 0 0 0 0 0 0 3.6781 0.8621 5.4828 H 0 0 0 0 0 0 5.6385 3.9445 2.4042 H 0 0 0 0 0 0 5.5588 4.6350 4.0084 H 0 0 0 0 0 0 8.1475 4.0892 6.8728 H 0 0 0 0 0 0 8.4749 6.4109 7.3297 H 0 0 0 0 0 0 9.1394 8.6448 6.4948 H 0 0 0 0 0 0 9.4643 9.0264 4.0562 H 0 0 0 0 0 0 9.1238 7.1553 2.4495 H 0 0 0 0 0 0 -0.9454 0.9432 5.6482 H 0 0 0 0 0 0 -1.6776 -0.3963 4.7661 H 0 0 0 0 0 0 0.0692 -0.3286 4.9490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504834 > 16_R_27_18_15_17 > -22.0957 > 6.91698e-05 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504834-3842 $$$$ ZINC03504836 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6349 -6.9168 3.2369 C 0 0 0 0 0 0 0.6165 -6.9699 4.7555 C 0 0 0 0 0 0 0.9887 -8.1679 5.4017 C 0 0 0 0 0 0 0.9834 -8.2512 6.8059 C 0 0 0 0 0 0 0.6006 -7.1374 7.5731 C 0 0 0 0 0 0 0.2284 -5.9386 6.9368 C 0 0 0 0 0 0 0.2425 -5.8380 5.5233 C 0 0 0 0 0 0 -0.1473 -4.6556 4.8329 N 0 0 0 0 0 0 -0.1662 -3.3810 5.2612 C 0 0 0 0 0 0 0.1994 -3.0193 6.3778 O 0 0 0 0 0 0 -0.6714 -2.3303 4.2605 C 0 0 0 0 0 0 0.3082 -2.0493 3.2607 O 0 0 0 0 0 0 0.4818 -2.8676 2.2108 C 0 0 0 0 0 0 -0.1052 -3.9351 2.0315 O 0 0 0 0 0 0 1.5085 -2.3407 1.2123 C 0 0 0 0 0 0 0.8644 -1.6151 0.0136 C 0 0 1 0 0 0 0.0719 -2.2452 -0.3936 H 0 0 0 0 0 0 0.2221 -0.2862 0.4534 C 0 0 0 0 0 0 -0.9256 -0.2836 0.8876 O 0 0 0 0 0 0 0.9179 0.8584 0.3942 N 0 0 0 0 0 0 2.2409 1.0461 -0.0815 C 0 0 0 0 0 0 2.9009 2.2530 0.2323 C 0 0 0 0 0 0 4.2078 2.4905 -0.2378 C 0 0 0 0 0 0 4.8592 1.5272 -1.0323 C 0 0 0 0 0 0 4.2028 0.3248 -1.3585 C 0 0 0 0 0 0 2.8998 0.0848 -0.8836 C 0 0 0 0 0 0 2.0842 -1.4102 -1.3157 S 0 0 0 0 0 0 0.5805 -7.2459 9.2946 Cl 0 0 0 0 0 0 1.3385 -6.1588 2.8914 H 0 0 0 0 0 0 0.9381 -7.8716 2.8068 H 0 0 0 0 0 0 -0.3549 -6.6770 2.8473 H 0 0 0 0 0 0 1.2811 -9.0329 4.8243 H 0 0 0 0 0 0 1.2682 -9.1700 7.2973 H 0 0 0 0 0 0 -0.0731 -5.1089 7.5579 H 0 0 0 0 0 0 -0.3566 -4.7654 3.8474 H 0 0 0 0 0 0 -0.8837 -1.4050 4.7968 H 0 0 0 0 0 0 -1.6162 -2.6511 3.8170 H 0 0 0 0 0 0 2.0905 -3.1902 0.8563 H 0 0 0 0 0 0 2.2051 -1.6786 1.7270 H 0 0 0 0 0 0 0.4382 1.6653 0.7580 H 0 0 0 0 0 0 2.4139 3.0044 0.8370 H 0 0 0 0 0 0 4.7104 3.4151 0.0087 H 0 0 0 0 0 0 5.8602 1.7113 -1.3959 H 0 0 0 0 0 0 4.6971 -0.4125 -1.9742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504836 > 16_S_27_18_15_17 > -20.9674 > 0.000114169 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504836-3843 $$$$ ZINC03504838 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.2727 0.7063 0.9082 C 0 0 0 0 0 0 5.9574 1.9068 0.2764 C 0 0 0 0 0 0 7.3174 2.1481 0.5656 C 0 0 0 0 0 0 7.9816 3.2507 -0.0019 C 0 0 0 0 0 0 7.2904 4.1168 -0.8667 C 0 0 0 0 0 0 5.9339 3.8837 -1.1601 C 0 0 0 0 0 0 5.2501 2.7842 -0.5843 C 0 0 0 0 0 0 3.8857 2.4933 -0.8680 N 0 0 0 0 0 0 2.9079 3.3100 -1.2987 C 0 0 0 0 0 0 3.0490 4.5146 -1.4997 O 0 0 0 0 0 0 1.5326 2.6664 -1.5331 C 0 0 0 0 0 0 0.8622 2.4057 -0.2999 O 0 0 0 0 0 0 1.1657 1.3273 0.4398 C 0 0 0 0 0 0 2.0575 0.5161 0.1887 O 0 0 0 0 0 0 0.2728 1.1813 1.6686 C 0 0 0 0 0 0 -0.8910 0.1927 1.4524 C 0 0 2 0 0 0 -0.4926 -0.7316 1.0305 H 0 0 0 0 0 0 -1.9156 0.7573 0.4507 C 0 0 0 0 0 0 -1.7404 0.5909 -0.7524 O 0 0 0 0 0 0 -2.9769 1.4537 0.8826 N 0 0 0 0 0 0 -3.3416 1.7372 2.2236 C 0 0 0 0 0 0 -4.3033 2.7425 2.4583 C 0 0 0 0 0 0 -4.7109 3.0419 3.7734 C 0 0 0 0 0 0 -4.1668 2.3317 4.8612 C 0 0 0 0 0 0 -3.2145 1.3197 4.6339 C 0 0 0 0 0 0 -2.8025 1.0249 3.3207 C 0 0 0 0 0 0 -1.6295 -0.2547 3.0497 S 0 0 0 0 0 0 8.1105 5.4599 -1.5733 Cl 0 0 0 0 0 0 4.8878 0.0338 0.1410 H 0 0 0 0 0 0 5.9604 0.1368 1.5336 H 0 0 0 0 0 0 4.4424 1.0293 1.5369 H 0 0 0 0 0 0 7.8618 1.4882 1.2253 H 0 0 0 0 0 0 9.0228 3.4320 0.2211 H 0 0 0 0 0 0 5.4399 4.5617 -1.8393 H 0 0 0 0 0 0 3.5715 1.5601 -0.6285 H 0 0 0 0 0 0 1.6343 1.7602 -2.1335 H 0 0 0 0 0 0 0.9165 3.3520 -2.1157 H 0 0 0 0 0 0 0.8970 0.8372 2.4926 H 0 0 0 0 0 0 -0.1099 2.1612 1.9547 H 0 0 0 0 0 0 -3.5588 1.8343 0.1544 H 0 0 0 0 0 0 -4.7338 3.2939 1.6349 H 0 0 0 0 0 0 -5.4450 3.8158 3.9480 H 0 0 0 0 0 0 -4.4825 2.5590 5.8695 H 0 0 0 0 0 0 -2.8013 0.7679 5.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03504838 > 16_R_27_18_15_17 > -20.9674 > 6.05394e-05 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504838-3844 $$$$ ZINC03504869 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1601 -8.9922 5.1376 C 0 0 0 0 0 0 1.3764 -7.8525 5.7614 C 0 0 0 0 0 0 0.9346 -6.7798 4.9583 C 0 0 0 0 0 0 0.2106 -5.7072 5.5212 C 0 0 0 0 0 0 -0.0869 -5.7261 6.9046 C 0 0 0 0 0 0 0.3530 -6.7953 7.7076 C 0 0 0 0 0 0 1.0841 -7.8562 7.1429 C 0 0 0 0 0 0 1.6622 -9.2859 8.2614 Br 0 0 0 0 0 0 -0.2079 -4.6772 4.6387 N 0 0 0 0 0 0 -0.5993 -3.4191 4.9063 C 0 0 0 0 0 0 -0.6621 -2.9349 6.0346 O 0 0 0 0 0 0 -0.9824 -2.5552 3.6942 C 0 0 0 0 0 0 0.1707 -2.1394 2.9610 O 0 0 0 0 0 0 0.7911 -2.9710 2.1068 C 0 0 0 0 0 0 0.5011 -4.1537 1.9217 O 0 0 0 0 0 0 1.9322 -2.2982 1.3490 C 0 0 0 0 0 0 1.5185 -1.8141 -0.0556 C 0 0 1 0 0 0 1.0069 -2.6288 -0.5709 H 0 0 0 0 0 0 0.5358 -0.6317 0.0355 C 0 0 0 0 0 0 -0.6654 -0.8513 0.1578 O 0 0 0 0 0 0 0.9863 0.6310 0.0139 N 0 0 0 0 0 0 2.3272 1.0718 -0.1261 C 0 0 0 0 0 0 2.6285 2.4127 0.1929 C 0 0 0 0 0 0 3.9431 2.8987 0.0479 C 0 0 0 0 0 0 4.9624 2.0499 -0.4259 C 0 0 0 0 0 0 4.6669 0.7134 -0.7564 C 0 0 0 0 0 0 3.3551 0.2261 -0.6056 C 0 0 0 0 0 0 2.9955 -1.4372 -1.0421 S 0 0 0 0 0 0 1.6335 -9.9363 5.2808 H 0 0 0 0 0 0 2.3039 -8.8439 4.0673 H 0 0 0 0 0 0 3.1429 -9.0744 5.6028 H 0 0 0 0 0 0 1.1599 -6.7795 3.9012 H 0 0 0 0 0 0 -0.6553 -4.9362 7.3722 H 0 0 0 0 0 0 0.1266 -6.8037 8.7634 H 0 0 0 0 0 0 -0.1112 -4.8728 3.6481 H 0 0 0 0 0 0 -1.5011 -1.6628 4.0456 H 0 0 0 0 0 0 -1.6887 -3.0895 3.0558 H 0 0 0 0 0 0 2.7436 -3.0204 1.2630 H 0 0 0 0 0 0 2.3161 -1.4661 1.9396 H 0 0 0 0 0 0 0.2782 1.3358 0.1384 H 0 0 0 0 0 0 1.8576 3.0783 0.5534 H 0 0 0 0 0 0 4.1695 3.9257 0.2974 H 0 0 0 0 0 0 5.9698 2.4240 -0.5406 H 0 0 0 0 0 0 5.4450 0.0623 -1.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504869 > 17_S_28_19_16_18 > -20.8821 > 6.11308e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504869-3845 $$$$ ZINC03504871 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3633 5.9438 -1.6515 C 0 0 0 0 0 0 -0.5732 4.5748 -1.0320 C 0 0 0 0 0 0 0.5015 3.9182 -0.3964 C 0 0 0 0 0 0 0.3255 2.6492 0.1953 C 0 0 0 0 0 0 -0.9452 2.0295 0.1308 C 0 0 0 0 0 0 -2.0194 2.6824 -0.5030 C 0 0 0 0 0 0 -1.8391 3.9513 -1.0831 C 0 0 0 0 0 0 -3.3141 4.8016 -1.9373 Br 0 0 0 0 0 0 1.4658 2.0483 0.7914 N 0 0 0 0 0 0 1.5384 1.0425 1.6832 C 0 0 0 0 0 0 0.5646 0.4741 2.1735 O 0 0 0 0 0 0 2.9451 0.6251 2.1135 C 0 0 0 0 0 0 3.7833 0.5888 0.9657 O 0 0 0 0 0 0 5.1104 0.6248 1.1039 C 0 0 0 0 0 0 5.7226 0.6170 2.1690 O 0 0 0 0 0 0 5.8354 0.7182 -0.2367 C 0 0 0 0 0 0 5.9514 2.1660 -0.7611 C 0 0 2 0 0 0 6.2933 2.8074 0.0530 H 0 0 0 0 0 0 4.5837 2.6976 -1.2329 C 0 0 0 0 0 0 3.8138 3.2001 -0.4163 O 0 0 0 0 0 0 4.2100 2.5772 -2.5152 N 0 0 0 0 0 0 4.9562 2.0211 -3.5855 C 0 0 0 0 0 0 4.2753 1.6905 -4.7762 C 0 0 0 0 0 0 4.9812 1.1561 -5.8723 C 0 0 0 0 0 0 6.3731 0.9579 -5.7882 C 0 0 0 0 0 0 7.0610 1.2956 -4.6069 C 0 0 0 0 0 0 6.3549 1.8234 -3.5098 C 0 0 0 0 0 0 7.2271 2.2609 -2.0492 S 0 0 0 0 0 0 -0.5852 5.9154 -2.7186 H 0 0 0 0 0 0 -1.0239 6.6747 -1.1839 H 0 0 0 0 0 0 0.6633 6.2888 -1.5273 H 0 0 0 0 0 0 1.4683 4.3996 -0.3552 H 0 0 0 0 0 0 -1.1195 1.0512 0.5530 H 0 0 0 0 0 0 -2.9876 2.2064 -0.5468 H 0 0 0 0 0 0 2.3626 2.4478 0.5247 H 0 0 0 0 0 0 3.3009 1.3446 2.8538 H 0 0 0 0 0 0 2.9183 -0.3572 2.5877 H 0 0 0 0 0 0 6.8315 0.2969 -0.1024 H 0 0 0 0 0 0 5.3259 0.0871 -0.9649 H 0 0 0 0 0 0 3.2774 2.8936 -2.7249 H 0 0 0 0 0 0 3.2084 1.8398 -4.8597 H 0 0 0 0 0 0 4.4545 0.9006 -6.7810 H 0 0 0 0 0 0 6.9148 0.5515 -6.6305 H 0 0 0 0 0 0 8.1299 1.1518 -4.5422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504871 > 17_R_28_19_16_18 > -23.7975 > 0.000123809 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504871-3846 $$$$ ZINC03504917 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5077 0.9411 -1.6102 C 0 0 0 0 0 0 -1.5507 2.2182 -0.7967 C 0 0 0 0 0 0 -1.7136 2.1614 0.6017 C 0 0 0 0 0 0 -1.7594 3.3501 1.3562 C 0 0 0 0 0 0 -1.6433 4.5962 0.7073 C 0 0 0 0 0 0 -1.4701 4.6665 -0.6911 C 0 0 0 0 0 0 -1.4345 3.4667 -1.4415 C 0 0 0 0 0 0 -1.3799 5.9610 -1.2699 N 0 0 0 0 0 0 -0.8731 6.3351 -2.4603 C 0 0 0 0 0 0 -0.3916 5.5636 -3.2883 O 0 0 0 0 0 0 -0.9214 7.8310 -2.7816 C 0 0 0 0 0 0 -0.8428 8.5726 -1.5708 O 0 0 0 0 0 0 -1.3483 9.8044 -1.4984 C 0 0 0 0 0 0 -1.8265 10.4445 -2.4326 O 0 0 0 0 0 0 -1.3429 10.3496 -0.0732 C 0 0 0 0 0 0 -2.7418 10.3004 0.5796 C 0 0 1 0 0 0 -3.4910 10.5931 -0.1579 H 0 0 0 0 0 0 -3.1394 8.8888 1.0665 C 0 0 0 0 0 0 -2.5980 7.8864 0.6037 O 0 0 0 0 0 0 -4.1085 8.7454 1.9820 N 0 0 0 0 0 0 -4.7979 9.7684 2.6824 C 0 0 0 0 0 0 -5.9762 9.4271 3.3794 C 0 0 0 0 0 0 -6.6763 10.4061 4.1121 C 0 0 0 0 0 0 -6.1975 11.7298 4.1606 C 0 0 0 0 0 0 -5.0165 12.0755 3.4761 C 0 0 0 0 0 0 -4.3207 11.0991 2.7389 C 0 0 0 0 0 0 -2.8394 11.5389 1.9030 S 0 0 0 0 0 0 -1.9371 3.2874 2.8591 C 0 0 0 0 0 0 -2.5063 0.6890 -1.9674 H 0 0 0 0 0 0 -0.8520 1.0549 -2.4742 H 0 0 0 0 0 0 -1.1342 0.1088 -1.0131 H 0 0 0 0 0 0 -1.8055 1.2045 1.0955 H 0 0 0 0 0 0 -1.6808 5.5050 1.2904 H 0 0 0 0 0 0 -1.3263 3.4854 -2.5155 H 0 0 0 0 0 0 -1.6804 6.7295 -0.6760 H 0 0 0 0 0 0 -0.0905 8.1005 -3.4349 H 0 0 0 0 0 0 -1.8489 8.0242 -3.3245 H 0 0 0 0 0 0 -0.6200 9.7989 0.5292 H 0 0 0 0 0 0 -0.9916 11.3799 -0.1193 H 0 0 0 0 0 0 -4.3656 7.7941 2.1884 H 0 0 0 0 0 0 -6.3547 8.4154 3.3572 H 0 0 0 0 0 0 -7.5808 10.1407 4.6410 H 0 0 0 0 0 0 -6.7328 12.4798 4.7254 H 0 0 0 0 0 0 -4.6434 13.0886 3.5165 H 0 0 0 0 0 0 -1.5166 4.1708 3.3404 H 0 0 0 0 0 0 -2.9962 3.2288 3.1103 H 0 0 0 0 0 0 -1.4364 2.4108 3.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504917 > 16_S_27_18_15_17 > -19.9485 > 0.000122916 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504917-3847 $$$$ ZINC03504919 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7172 3.8221 2.9610 C 0 0 0 0 0 0 5.5047 3.8437 1.4614 C 0 0 0 0 0 0 6.3274 4.6439 0.6444 C 0 0 0 0 0 0 6.1293 4.6668 -0.7504 C 0 0 0 0 0 0 5.1057 3.8885 -1.3287 C 0 0 0 0 0 0 4.2797 3.0742 -0.5173 C 0 0 0 0 0 0 4.4822 3.0676 0.8790 C 0 0 0 0 0 0 3.2165 2.2789 -1.0229 N 0 0 0 0 0 0 3.0122 1.8117 -2.2695 C 0 0 0 0 0 0 3.7547 2.0260 -3.2264 O 0 0 0 0 0 0 1.7549 0.9650 -2.4824 C 0 0 0 0 0 0 1.4382 0.2853 -1.2741 O 0 0 0 0 0 0 0.1856 -0.0959 -1.0211 C 0 0 0 0 0 0 -0.7678 0.0009 -1.7910 O 0 0 0 0 0 0 0.0175 -0.6254 0.4001 C 0 0 0 0 0 0 -0.6606 0.4018 1.3330 C 0 0 2 0 0 0 -1.4684 0.8976 0.7921 H 0 0 0 0 0 0 0.2947 1.5197 1.8078 C 0 0 0 0 0 0 1.3191 1.7824 1.1804 O 0 0 0 0 0 0 -0.0064 2.2379 2.8993 N 0 0 0 0 0 0 -1.0927 2.0458 3.7913 C 0 0 0 0 0 0 -1.4027 3.0774 4.7026 C 0 0 0 0 0 0 -2.4549 2.9164 5.6257 C 0 0 0 0 0 0 -3.1971 1.7195 5.6502 C 0 0 0 0 0 0 -2.8867 0.6815 4.7508 C 0 0 0 0 0 0 -1.8398 0.8448 3.8243 C 0 0 0 0 0 0 -1.4512 -0.4640 2.7188 S 0 0 0 0 0 0 7.0090 5.5317 -1.6295 C 0 0 0 0 0 0 5.1770 4.6450 3.4292 H 0 0 0 0 0 0 5.3627 2.8861 3.3933 H 0 0 0 0 0 0 6.7757 3.9232 3.2027 H 0 0 0 0 0 0 7.1102 5.2426 1.0880 H 0 0 0 0 0 0 4.9631 3.9347 -2.3979 H 0 0 0 0 0 0 3.8529 2.4569 1.5102 H 0 0 0 0 0 0 2.5422 1.9572 -0.3334 H 0 0 0 0 0 0 1.9220 0.2410 -3.2810 H 0 0 0 0 0 0 0.9537 1.6346 -2.8015 H 0 0 0 0 0 0 -0.5880 -1.5294 0.3419 H 0 0 0 0 0 0 0.9873 -0.9232 0.7994 H 0 0 0 0 0 0 0.6220 2.9990 3.0983 H 0 0 0 0 0 0 -0.8402 3.9998 4.7011 H 0 0 0 0 0 0 -2.6913 3.7111 6.3191 H 0 0 0 0 0 0 -4.0021 1.5950 6.3606 H 0 0 0 0 0 0 -3.4502 -0.2400 4.7713 H 0 0 0 0 0 0 6.5473 6.5078 -1.7791 H 0 0 0 0 0 0 7.9901 5.6793 -1.1776 H 0 0 0 0 0 0 7.1556 5.0676 -2.6055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504919 > 16_R_27_18_15_17 > -19.9485 > 9.16672e-05 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504919-3848 $$$$ ZINC03504926 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7424 -8.7455 8.0411 C 0 0 0 0 0 0 1.2230 -7.6421 7.1422 C 0 0 0 0 0 0 0.2626 -6.7304 7.6229 C 0 0 0 0 0 0 -0.2186 -5.7024 6.7896 C 0 0 0 0 0 0 0.2639 -5.5669 5.4653 C 0 0 0 0 0 0 1.2205 -6.4907 4.9851 C 0 0 0 0 0 0 1.6988 -7.5180 5.8215 C 0 0 0 0 0 0 1.8301 -6.3738 3.3720 Cl 0 0 0 0 0 0 -0.2046 -4.5648 4.5723 N 0 0 0 0 0 0 -0.6864 -3.3427 4.8557 C 0 0 0 0 0 0 -0.8101 -2.9008 5.9966 O 0 0 0 0 0 0 -1.0997 -2.4644 3.6646 C 0 0 0 0 0 0 0.0330 -2.0747 2.8875 O 0 0 0 0 0 0 0.5347 -2.8905 1.9475 C 0 0 0 0 0 0 0.1416 -4.0330 1.7162 O 0 0 0 0 0 0 1.6814 -2.2613 1.1617 C 0 0 0 0 0 0 1.2255 -1.6375 -0.1729 C 0 0 1 0 0 0 0.6072 -2.3618 -0.7059 H 0 0 0 0 0 0 0.3683 -0.3814 0.0702 C 0 0 0 0 0 0 -0.8396 -0.4977 0.2531 O 0 0 0 0 0 0 0.9371 0.8322 0.1132 N 0 0 0 0 0 0 2.3035 1.1573 -0.0849 C 0 0 0 0 0 0 2.7534 2.4339 0.3134 C 0 0 0 0 0 0 4.0978 2.8064 0.1152 C 0 0 0 0 0 0 4.9982 1.9087 -0.4909 C 0 0 0 0 0 0 4.5537 0.6370 -0.9008 C 0 0 0 0 0 0 3.2123 0.2625 -0.6971 C 0 0 0 0 0 0 2.6653 -1.3187 -1.2326 S 0 0 0 0 0 0 2.5996 -8.3917 8.6145 H 0 0 0 0 0 0 0.9725 -9.0720 8.7409 H 0 0 0 0 0 0 2.0538 -9.6123 7.4572 H 0 0 0 0 0 0 -0.1131 -6.8140 8.6329 H 0 0 0 0 0 0 -0.9648 -5.0285 7.1838 H 0 0 0 0 0 0 2.4350 -8.2101 5.4400 H 0 0 0 0 0 0 -0.0521 -4.7506 3.5856 H 0 0 0 0 0 0 -1.5769 -1.5592 4.0414 H 0 0 0 0 0 0 -1.8513 -2.9766 3.0606 H 0 0 0 0 0 0 2.4161 -3.0426 0.9686 H 0 0 0 0 0 0 2.1761 -1.5136 1.7819 H 0 0 0 0 0 0 0.3092 1.5865 0.3371 H 0 0 0 0 0 0 2.0748 3.1359 0.7758 H 0 0 0 0 0 0 4.4384 3.7840 0.4257 H 0 0 0 0 0 0 6.0284 2.1960 -0.6462 H 0 0 0 0 0 0 5.2399 -0.0510 -1.3730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504926 > 17_S_28_19_16_18 > -21.4781 > 9.07489e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504926-3849 $$$$ ZINC03504928 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.5245 5.2062 2.5380 C 0 0 0 0 0 0 5.4997 4.3980 1.7684 C 0 0 0 0 0 0 4.8749 4.9462 0.6310 C 0 0 0 0 0 0 3.9197 4.1991 -0.0848 C 0 0 0 0 0 0 3.5734 2.8914 0.3349 C 0 0 0 0 0 0 4.2086 2.3450 1.4732 C 0 0 0 0 0 0 5.1630 3.0952 2.1862 C 0 0 0 0 0 0 3.8150 0.7500 2.0152 Cl 0 0 0 0 0 0 2.6105 2.0730 -0.3155 N 0 0 0 0 0 0 1.7559 2.3455 -1.3149 C 0 0 0 0 0 0 1.6801 3.4233 -1.9003 O 0 0 0 0 0 0 0.8333 1.1984 -1.7271 C 0 0 0 0 0 0 0.5056 0.4234 -0.5790 O 0 0 0 0 0 0 -0.2939 -0.6384 -0.7110 C 0 0 0 0 0 0 -0.7184 -1.0799 -1.7759 O 0 0 0 0 0 0 -0.6444 -1.2913 0.6286 C 0 0 0 0 0 0 -1.4449 -0.4193 1.6342 C 0 0 2 0 0 0 -2.0389 -1.1111 2.2319 H 0 0 0 0 0 0 -2.4657 0.5254 0.9678 C 0 0 0 0 0 0 -3.4910 0.0526 0.4899 O 0 0 0 0 0 0 -2.2350 1.8426 0.8740 N 0 0 0 0 0 0 -1.1169 2.5753 1.3454 C 0 0 0 0 0 0 -0.9568 3.9032 0.8962 C 0 0 0 0 0 0 0.1236 4.6833 1.3526 C 0 0 0 0 0 0 1.0425 4.1464 2.2740 C 0 0 0 0 0 0 0.8876 2.8233 2.7288 C 0 0 0 0 0 0 -0.1812 2.0371 2.2594 C 0 0 0 0 0 0 -0.3449 0.3868 2.8375 S 0 0 0 0 0 0 7.2474 4.5550 3.0305 H 0 0 0 0 0 0 7.0740 5.8728 1.8723 H 0 0 0 0 0 0 6.0328 5.8114 3.2999 H 0 0 0 0 0 0 5.1243 5.9440 0.2985 H 0 0 0 0 0 0 3.4678 4.6563 -0.9513 H 0 0 0 0 0 0 5.6341 2.6624 3.0565 H 0 0 0 0 0 0 2.4969 1.1521 0.0857 H 0 0 0 0 0 0 1.3391 0.5888 -2.4779 H 0 0 0 0 0 0 -0.0721 1.6073 -2.1802 H 0 0 0 0 0 0 -1.2326 -2.1804 0.4009 H 0 0 0 0 0 0 0.2747 -1.6490 1.0912 H 0 0 0 0 0 0 -2.9442 2.3561 0.3766 H 0 0 0 0 0 0 -1.6547 4.3342 0.1931 H 0 0 0 0 0 0 0.2480 5.6953 0.9942 H 0 0 0 0 0 0 1.8726 4.7444 2.6227 H 0 0 0 0 0 0 1.5947 2.4073 3.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504928 > 17_R_28_19_16_18 > -22.9234 > 0.000101199 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504928-3850 $$$$ ZINC03504963 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7961 1.9001 7.9238 C 0 0 0 0 0 0 -1.8145 3.0871 6.9549 C 0 0 0 0 0 0 -1.8261 2.6369 5.5071 C 0 0 0 0 0 0 -3.0493 2.4173 4.8427 C 0 0 0 0 0 0 -3.0631 1.9958 3.4991 C 0 0 0 0 0 0 -1.8478 1.7941 2.8018 C 0 0 0 0 0 0 -0.6267 2.0034 3.4768 C 0 0 0 0 0 0 -0.6142 2.4249 4.8202 C 0 0 0 0 0 0 -1.7735 1.3540 1.4538 N 0 0 0 0 0 0 -2.7077 1.3703 0.4871 C 0 0 0 0 0 0 -3.8510 1.8005 0.6276 O 0 0 0 0 0 0 -2.2798 0.8088 -0.8779 C 0 0 0 0 0 0 -1.4159 1.7126 -1.5683 O 0 0 0 0 0 0 -0.1110 1.8009 -1.2600 C 0 0 0 0 0 0 0.4510 1.1954 -0.3466 O 0 0 0 0 0 0 0.6513 2.7522 -2.1781 C 0 0 0 0 0 0 1.3782 2.0258 -3.3281 C 0 0 1 0 0 0 1.9484 1.1933 -2.9124 H 0 0 0 0 0 0 0.3710 1.4426 -4.3368 C 0 0 0 0 0 0 -0.1099 0.3311 -4.1387 O 0 0 0 0 0 0 -0.0050 2.1527 -5.4103 N 0 0 0 0 0 0 0.4491 3.4378 -5.8030 C 0 0 0 0 0 0 -0.2925 4.1428 -6.7745 C 0 0 0 0 0 0 0.1345 5.4130 -7.2096 C 0 0 0 0 0 0 1.3106 5.9821 -6.6834 C 0 0 0 0 0 0 2.0617 5.2797 -5.7215 C 0 0 0 0 0 0 1.6317 4.0136 -5.2821 C 0 0 0 0 0 0 2.5895 3.1386 -4.0972 S 0 0 0 0 0 0 -0.9121 1.2808 7.7696 H 0 0 0 0 0 0 -1.7886 2.2413 8.9591 H 0 0 0 0 0 0 -2.6741 1.2682 7.7868 H 0 0 0 0 0 0 -0.9452 3.7228 7.1276 H 0 0 0 0 0 0 -2.6898 3.7096 7.1452 H 0 0 0 0 0 0 -3.9852 2.5669 5.3612 H 0 0 0 0 0 0 -4.0193 1.8270 3.0274 H 0 0 0 0 0 0 0.3135 1.8462 2.9677 H 0 0 0 0 0 0 0.3296 2.5823 5.3217 H 0 0 0 0 0 0 -0.8565 1.0633 1.1334 H 0 0 0 0 0 0 -3.1682 0.6536 -1.4908 H 0 0 0 0 0 0 -1.8160 -0.1721 -0.7561 H 0 0 0 0 0 0 -0.0372 3.4984 -2.5752 H 0 0 0 0 0 0 1.3767 3.2900 -1.5684 H 0 0 0 0 0 0 -0.7114 1.7171 -5.9802 H 0 0 0 0 0 0 -1.1945 3.7188 -7.1914 H 0 0 0 0 0 0 -0.4394 5.9507 -7.9511 H 0 0 0 0 0 0 1.6399 6.9548 -7.0201 H 0 0 0 0 0 0 2.9683 5.7102 -5.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504963 > 17_S_28_19_16_18 > -20.0529 > 9.42675e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504963-3851 $$$$ ZINC03504965 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.0250 5.0771 2.9887 C 0 0 0 0 0 0 7.2885 4.5466 1.5755 C 0 0 0 0 0 0 6.0309 3.9917 0.9359 C 0 0 0 0 0 0 5.1936 4.8306 0.1743 C 0 0 0 0 0 0 4.0198 4.3208 -0.4131 C 0 0 0 0 0 0 3.6660 2.9609 -0.2388 C 0 0 0 0 0 0 4.5152 2.1250 0.5176 C 0 0 0 0 0 0 5.6879 2.6360 1.1049 C 0 0 0 0 0 0 2.4925 2.3655 -0.7757 N 0 0 0 0 0 0 1.4274 2.9221 -1.3800 C 0 0 0 0 0 0 1.3006 4.1198 -1.6246 O 0 0 0 0 0 0 0.3151 1.9543 -1.7860 C 0 0 0 0 0 0 0.2774 0.8642 -0.8702 O 0 0 0 0 0 0 -0.6460 -0.0889 -1.0231 C 0 0 0 0 0 0 -1.4400 -0.1655 -1.9572 O 0 0 0 0 0 0 -0.6268 -1.1248 0.1038 C 0 0 0 0 0 0 -0.9786 -0.5981 1.5205 C 0 0 2 0 0 0 -1.3378 -1.4588 2.0851 H 0 0 0 0 0 0 -2.1460 0.4082 1.5242 C 0 0 0 0 0 0 -3.2839 -0.0005 1.3214 O 0 0 0 0 0 0 -1.9335 1.7181 1.7120 N 0 0 0 0 0 0 -0.7066 2.3857 1.9524 C 0 0 0 0 0 0 -0.6885 3.7930 1.8533 C 0 0 0 0 0 0 0.4988 4.5087 2.1026 C 0 0 0 0 0 0 1.6717 3.8234 2.4709 C 0 0 0 0 0 0 1.6595 2.4202 2.5791 C 0 0 0 0 0 0 0.4798 1.7021 2.3080 C 0 0 0 0 0 0 0.5029 -0.0509 2.4244 S 0 0 0 0 0 0 7.9382 5.4726 3.4335 H 0 0 0 0 0 0 6.2860 5.8788 2.9755 H 0 0 0 0 0 0 6.6502 4.2882 3.6413 H 0 0 0 0 0 0 8.0517 3.7678 1.6059 H 0 0 0 0 0 0 7.6910 5.3429 0.9478 H 0 0 0 0 0 0 5.4455 5.8723 0.0374 H 0 0 0 0 0 0 3.4094 4.9984 -0.9896 H 0 0 0 0 0 0 4.2690 1.0836 0.6659 H 0 0 0 0 0 0 6.3215 1.9841 1.6887 H 0 0 0 0 0 0 2.3874 1.3749 -0.6186 H 0 0 0 0 0 0 0.5035 1.6022 -2.8016 H 0 0 0 0 0 0 -0.6395 2.4844 -1.7858 H 0 0 0 0 0 0 -1.3480 -1.8971 -0.1650 H 0 0 0 0 0 0 0.3474 -1.6118 0.1155 H 0 0 0 0 0 0 -2.7605 2.2887 1.6435 H 0 0 0 0 0 0 -1.5803 4.3370 1.5775 H 0 0 0 0 0 0 0.5111 5.5854 2.0091 H 0 0 0 0 0 0 2.5854 4.3708 2.6561 H 0 0 0 0 0 0 2.5622 1.8957 2.8555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504965 > 17_R_28_19_16_18 > -20.2758 > 0.000118545 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504965-3852 $$$$ ZINC03504967 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.6138 -7.5509 2.8789 C 0 0 0 0 0 0 -0.4899 -7.3434 3.9253 C 0 0 0 0 0 0 -1.5057 -8.4995 3.9105 C 0 0 0 0 0 0 0.1153 -7.1003 5.3140 C 0 0 0 0 0 0 0.6019 -8.2077 6.0472 C 0 0 0 0 0 0 1.1651 -8.0408 7.3243 C 0 0 0 0 0 0 1.2608 -6.7560 7.8819 C 0 0 0 0 0 0 0.7994 -5.6410 7.1603 C 0 0 0 0 0 0 0.2210 -5.7957 5.8755 C 0 0 0 0 0 0 -0.2106 -4.6815 5.1011 N 0 0 0 0 0 0 -0.4757 -3.4117 5.4563 C 0 0 0 0 0 0 -0.3994 -2.9744 6.6027 O 0 0 0 0 0 0 -0.9378 -2.4739 4.3295 C 0 0 0 0 0 0 0.1046 -2.2358 3.3819 O 0 0 0 0 0 0 0.3652 -3.1152 2.4004 C 0 0 0 0 0 0 -0.1808 -4.2095 2.2588 O 0 0 0 0 0 0 1.4413 -2.6261 1.4354 C 0 0 0 0 0 0 0.8583 -2.0002 0.1522 C 0 0 1 0 0 0 0.1076 -2.6773 -0.2589 H 0 0 0 0 0 0 0.1600 -0.6624 0.4597 C 0 0 0 0 0 0 -1.0130 -0.6607 0.8200 O 0 0 0 0 0 0 0.8330 0.4935 0.3666 N 0 0 0 0 0 0 2.1793 0.6838 -0.0373 C 0 0 0 0 0 0 2.7915 1.9255 0.2346 C 0 0 0 0 0 0 4.1203 2.1652 -0.1681 C 0 0 0 0 0 0 4.8420 1.1686 -0.8535 C 0 0 0 0 0 0 4.2340 -0.0692 -1.1378 C 0 0 0 0 0 0 2.9087 -0.3110 -0.7300 C 0 0 0 0 0 0 2.1550 -1.8518 -1.1101 S 0 0 0 0 0 0 1.2171 -8.4309 3.1037 H 0 0 0 0 0 0 0.1928 -7.6796 1.8815 H 0 0 0 0 0 0 1.2832 -6.6907 2.8427 H 0 0 0 0 0 0 -1.0625 -6.4695 3.6194 H 0 0 0 0 0 0 -2.2875 -8.3402 4.6539 H 0 0 0 0 0 0 -1.9919 -8.5752 2.9375 H 0 0 0 0 0 0 -1.0430 -9.4648 4.1126 H 0 0 0 0 0 0 0.5525 -9.2028 5.6325 H 0 0 0 0 0 0 1.5284 -8.8978 7.8729 H 0 0 0 0 0 0 1.6983 -6.6202 8.8601 H 0 0 0 0 0 0 0.9167 -4.6699 7.6156 H 0 0 0 0 0 0 -0.3498 -4.8674 4.1149 H 0 0 0 0 0 0 -1.2254 -1.5152 4.7622 H 0 0 0 0 0 0 -1.8335 -2.8742 3.8504 H 0 0 0 0 0 0 2.0651 -3.4807 1.1751 H 0 0 0 0 0 0 2.0871 -1.9121 1.9468 H 0 0 0 0 0 0 0.3132 1.3099 0.6440 H 0 0 0 0 0 0 2.2506 2.7023 0.7555 H 0 0 0 0 0 0 4.5859 3.1168 0.0462 H 0 0 0 0 0 0 5.8599 1.3541 -1.1656 H 0 0 0 0 0 0 4.7824 -0.8327 -1.6703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504967 > 18_S_29_20_17_19 > -18.1223 > 0.000102038 > 1 > 18_S_29_20_17_19 > 18_S_29_20_17_19 > ZINC03504967-3853 $$$$ ZINC03504969 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.6355 -0.1167 -2.0476 C 0 0 0 0 0 0 5.7125 0.6378 -1.0743 C 0 0 0 0 0 0 5.4786 -0.1630 0.2141 C 0 0 0 0 0 0 6.2143 2.0517 -0.7529 C 0 0 0 0 0 0 7.5721 2.2270 -0.3977 C 0 0 0 0 0 0 8.0836 3.5008 -0.0946 C 0 0 0 0 0 0 7.2362 4.6195 -0.1310 C 0 0 0 0 0 0 5.8793 4.4621 -0.4639 C 0 0 0 0 0 0 5.3522 3.1850 -0.7805 C 0 0 0 0 0 0 3.9730 2.9874 -1.0740 N 0 0 0 0 0 0 3.0131 3.8616 -1.4250 C 0 0 0 0 0 0 3.1872 5.0688 -1.5791 O 0 0 0 0 0 0 1.6164 3.2713 -1.6772 C 0 0 0 0 0 0 1.0358 2.7608 -0.4758 O 0 0 0 0 0 0 1.3536 1.5395 -0.0152 C 0 0 0 0 0 0 2.1988 0.7897 -0.5043 O 0 0 0 0 0 0 0.5479 1.1420 1.2182 C 0 0 0 0 0 0 -0.6607 0.2447 0.8830 C 0 0 2 0 0 0 -0.3256 -0.5691 0.2379 H 0 0 0 0 0 0 -1.7371 1.0345 0.1151 C 0 0 0 0 0 0 -1.6581 1.1359 -1.1052 O 0 0 0 0 0 0 -2.7388 1.6358 0.7730 N 0 0 0 0 0 0 -2.9927 1.6212 2.1684 C 0 0 0 0 0 0 -3.8990 2.5658 2.6946 C 0 0 0 0 0 0 -4.1969 2.5732 4.0717 C 0 0 0 0 0 0 -3.5982 1.6301 4.9296 C 0 0 0 0 0 0 -2.7010 0.6774 4.4098 C 0 0 0 0 0 0 -2.3985 0.6741 3.0352 C 0 0 0 0 0 0 -1.2941 -0.5337 2.3963 S 0 0 0 0 0 0 7.6124 -0.3310 -1.6158 H 0 0 0 0 0 0 6.1963 -1.0723 -2.3354 H 0 0 0 0 0 0 6.7915 0.4585 -2.9610 H 0 0 0 0 0 0 4.7570 0.6994 -1.5923 H 0 0 0 0 0 0 6.4029 -0.2915 0.7780 H 0 0 0 0 0 0 4.7624 0.3426 0.8627 H 0 0 0 0 0 0 5.0791 -1.1538 -0.0040 H 0 0 0 0 0 0 8.2387 1.3797 -0.3486 H 0 0 0 0 0 0 9.1243 3.6181 0.1709 H 0 0 0 0 0 0 7.6215 5.6001 0.1070 H 0 0 0 0 0 0 5.2586 5.3446 -0.4538 H 0 0 0 0 0 0 3.6512 2.0283 -1.0169 H 0 0 0 0 0 0 1.6657 2.5081 -2.4563 H 0 0 0 0 0 0 0.9638 4.0566 -2.0597 H 0 0 0 0 0 0 1.2189 0.6144 1.8954 H 0 0 0 0 0 0 0.2204 2.0411 1.7405 H 0 0 0 0 0 0 -3.3599 2.1780 0.1951 H 0 0 0 0 0 0 -4.3703 3.2934 2.0497 H 0 0 0 0 0 0 -4.8889 3.3015 4.4704 H 0 0 0 0 0 0 -3.8299 1.6335 5.9852 H 0 0 0 0 0 0 -2.2463 -0.0522 5.0641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03504969 > 18_R_29_20_17_19 > -18.1223 > 0.000102749 > 1 > 18_R_29_20_17_19 > 18_R_29_20_17_19 > ZINC03504969-3854 $$$$ ZINC03504971 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1955 -7.0661 9.0749 C 0 0 0 0 0 0 1.0922 -6.9958 7.5653 C 0 0 0 0 0 0 1.4305 -8.1125 6.7779 C 0 0 0 0 0 0 1.3285 -8.0410 5.3771 C 0 0 0 0 0 0 0.8946 -6.8542 4.7500 C 0 0 0 0 0 0 0.5664 -5.7199 5.5340 C 0 0 0 0 0 0 0.6599 -5.8069 6.9447 C 0 0 0 0 0 0 0.1123 -4.5495 4.8646 N 0 0 0 0 0 0 0.0894 -3.2718 5.2838 C 0 0 0 0 0 0 0.5093 -2.8866 6.3736 O 0 0 0 0 0 0 -0.4977 -2.2443 4.3042 C 0 0 0 0 0 0 0.4152 -1.9544 3.2457 O 0 0 0 0 0 0 0.5374 -2.7771 2.1920 C 0 0 0 0 0 0 -0.0488 -3.8506 2.0513 O 0 0 0 0 0 0 1.5018 -2.2468 1.1349 C 0 0 0 0 0 0 0.7859 -1.5261 -0.0254 C 0 0 1 0 0 0 -0.0273 -2.1595 -0.3839 H 0 0 0 0 0 0 0.1672 -0.1978 0.4485 C 0 0 0 0 0 0 -0.9554 -0.1954 0.9441 O 0 0 0 0 0 0 0.8580 0.9473 0.3506 N 0 0 0 0 0 0 2.1517 1.1357 -0.1996 C 0 0 0 0 0 0 2.8283 2.3426 0.0767 C 0 0 0 0 0 0 4.1061 2.5807 -0.4672 C 0 0 0 0 0 0 4.7112 1.6180 -1.2983 C 0 0 0 0 0 0 4.0375 0.4158 -1.5872 C 0 0 0 0 0 0 2.7638 0.1751 -1.0387 C 0 0 0 0 0 0 1.9250 -1.3198 -1.4242 S 0 0 0 0 0 0 0.7982 -6.8157 3.2341 C 0 0 0 0 0 0 0.3785 -6.5162 9.5431 H 0 0 0 0 0 0 1.1517 -8.0974 9.4259 H 0 0 0 0 0 0 2.1376 -6.6291 9.4068 H 0 0 0 0 0 0 1.7665 -9.0280 7.2432 H 0 0 0 0 0 0 1.5874 -8.9073 4.7860 H 0 0 0 0 0 0 0.3960 -4.9689 7.5720 H 0 0 0 0 0 0 -0.1567 -4.6745 3.8963 H 0 0 0 0 0 0 -0.6980 -1.3174 4.8424 H 0 0 0 0 0 0 -1.4600 -2.5903 3.9217 H 0 0 0 0 0 0 2.0660 -3.0943 0.7470 H 0 0 0 0 0 0 2.2240 -1.5810 1.6077 H 0 0 0 0 0 0 0.3988 1.7538 0.7408 H 0 0 0 0 0 0 2.3765 3.0934 0.7089 H 0 0 0 0 0 0 4.6218 3.5052 -0.2491 H 0 0 0 0 0 0 5.6897 1.8025 -1.7184 H 0 0 0 0 0 0 4.4958 -0.3212 -2.2306 H 0 0 0 0 0 0 1.4672 -6.0553 2.8304 H 0 0 0 0 0 0 1.0768 -7.7722 2.7918 H 0 0 0 0 0 0 -0.2203 -6.5879 2.9186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504971 > 16_S_27_18_15_17 > -21.7765 > 0.000103862 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03504971-3855 $$$$ ZINC03504972 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.7765 5.5580 -1.4768 C 0 0 0 0 0 0 7.1081 4.3424 -0.8683 C 0 0 0 0 0 0 7.8317 3.4886 -0.0148 C 0 0 0 0 0 0 7.2082 2.3566 0.5398 C 0 0 0 0 0 0 5.8576 2.0689 0.2510 C 0 0 0 0 0 0 5.1180 2.9290 -0.5989 C 0 0 0 0 0 0 5.7595 4.0589 -1.1629 C 0 0 0 0 0 0 3.7660 2.5910 -0.8846 N 0 0 0 0 0 0 2.7586 3.3673 -1.3221 C 0 0 0 0 0 0 2.8489 4.5755 -1.5327 O 0 0 0 0 0 0 1.4108 2.6675 -1.5537 C 0 0 0 0 0 0 0.7516 2.3871 -0.3189 O 0 0 0 0 0 0 1.0929 1.3208 0.4217 C 0 0 0 0 0 0 2.0057 0.5351 0.1658 O 0 0 0 0 0 0 0.2151 1.1529 1.6586 C 0 0 0 0 0 0 -0.9263 0.1364 1.4531 C 0 0 2 0 0 0 -0.5101 -0.7772 1.0252 H 0 0 0 0 0 0 -1.9754 0.6779 0.4642 C 0 0 0 0 0 0 -1.8133 0.5130 -0.7410 O 0 0 0 0 0 0 -3.0454 1.3522 0.9095 N 0 0 0 0 0 0 -3.3993 1.6270 2.2553 C 0 0 0 0 0 0 -4.3782 2.6124 2.5030 C 0 0 0 0 0 0 -4.7757 2.9020 3.8234 C 0 0 0 0 0 0 -4.2040 2.2017 4.9035 C 0 0 0 0 0 0 -3.2342 1.2094 4.6632 C 0 0 0 0 0 0 -2.8325 0.9246 3.3447 C 0 0 0 0 0 0 -1.6371 -0.3305 3.0574 S 0 0 0 0 0 0 5.2187 0.8373 0.8702 C 0 0 0 0 0 0 8.1699 5.3160 -2.4642 H 0 0 0 0 0 0 7.0650 6.3778 -1.5816 H 0 0 0 0 0 0 8.6002 5.9062 -0.8531 H 0 0 0 0 0 0 8.8671 3.6952 0.2152 H 0 0 0 0 0 0 7.7770 1.7087 1.1907 H 0 0 0 0 0 0 5.2321 4.7194 -1.8344 H 0 0 0 0 0 0 3.4896 1.6467 -0.6446 H 0 0 0 0 0 0 1.5493 1.7633 -2.1498 H 0 0 0 0 0 0 0.7677 3.3246 -2.1397 H 0 0 0 0 0 0 0.8554 0.8240 2.4765 H 0 0 0 0 0 0 -0.1882 2.1233 1.9486 H 0 0 0 0 0 0 -3.6442 1.7205 0.1888 H 0 0 0 0 0 0 -4.8298 3.1558 1.6857 H 0 0 0 0 0 0 -5.5231 3.6606 4.0081 H 0 0 0 0 0 0 -4.5118 2.4214 5.9159 H 0 0 0 0 0 0 -2.7995 0.6653 5.4891 H 0 0 0 0 0 0 4.8569 0.1605 0.0958 H 0 0 0 0 0 0 5.9287 0.2865 1.4874 H 0 0 0 0 0 0 4.3791 1.1233 1.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03504972 > 16_R_27_18_15_17 > -21.7907 > 7.12395e-05 > 1 > 16_R_27_18_15_17 > 16_R_27_18_15_17 > ZINC03504972-3856 $$$$ ZINC03504983 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4402 -9.1420 7.9904 C 0 0 0 0 0 0 1.0110 -7.9227 7.2011 C 0 0 0 0 0 0 0.5294 -6.7808 7.8683 C 0 0 0 0 0 0 0.1288 -5.6491 7.1346 C 0 0 0 0 0 0 0.2112 -5.6403 5.7211 C 0 0 0 0 0 0 0.6830 -6.7973 5.0517 C 0 0 0 0 0 0 1.0824 -7.9282 5.7948 C 0 0 0 0 0 0 0.7771 -6.8429 3.5358 C 0 0 0 0 0 0 -0.2028 -4.5303 4.9335 N 0 0 0 0 0 0 -0.3382 -3.2361 5.2732 C 0 0 0 0 0 0 -0.0838 -2.7758 6.3848 O 0 0 0 0 0 0 -0.8365 -2.2907 4.1695 C 0 0 0 0 0 0 0.1936 -2.0086 3.2222 O 0 0 0 0 0 0 0.4889 -2.8762 2.2415 C 0 0 0 0 0 0 -0.0260 -3.9840 2.0878 O 0 0 0 0 0 0 1.5591 -2.3516 1.2885 C 0 0 0 0 0 0 0.9703 -1.7283 0.0067 C 0 0 1 0 0 0 0.2405 -2.4202 -0.4170 H 0 0 0 0 0 0 0.2359 -0.4116 0.3208 C 0 0 0 0 0 0 -0.9411 -0.4424 0.6665 O 0 0 0 0 0 0 0.8816 0.7613 0.2480 N 0 0 0 0 0 0 2.2266 0.9885 -0.1406 C 0 0 0 0 0 0 2.8063 2.2412 0.1517 C 0 0 0 0 0 0 4.1326 2.5174 -0.2355 C 0 0 0 0 0 0 4.8842 1.5467 -0.9259 C 0 0 0 0 0 0 4.3088 0.2982 -1.2306 C 0 0 0 0 0 0 2.9861 0.0199 -0.8381 C 0 0 0 0 0 0 2.2731 -1.5340 -1.2431 S 0 0 0 0 0 0 2.2508 -9.6670 7.4844 H 0 0 0 0 0 0 1.7914 -8.8601 8.9835 H 0 0 0 0 0 0 0.6022 -9.8300 8.1044 H 0 0 0 0 0 0 0.4606 -6.7653 8.9463 H 0 0 0 0 0 0 -0.2476 -4.7981 7.6815 H 0 0 0 0 0 0 1.4462 -8.8081 5.2843 H 0 0 0 0 0 0 1.4607 -6.0740 3.1748 H 0 0 0 0 0 0 1.1475 -7.8070 3.1873 H 0 0 0 0 0 0 -0.2017 -6.6802 3.0840 H 0 0 0 0 0 0 -0.3368 -4.7177 3.9473 H 0 0 0 0 0 0 -1.1462 -1.3492 4.6239 H 0 0 0 0 0 0 -1.7243 -2.7043 3.6868 H 0 0 0 0 0 0 2.2062 -3.1876 1.0253 H 0 0 0 0 0 0 2.1829 -1.6264 1.8115 H 0 0 0 0 0 0 0.3394 1.5616 0.5294 H 0 0 0 0 0 0 2.2422 2.9984 0.6769 H 0 0 0 0 0 0 4.5733 3.4772 -0.0055 H 0 0 0 0 0 0 5.9002 1.7603 -1.2261 H 0 0 0 0 0 0 4.8803 -0.4455 -1.7667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504983 > 17_S_28_19_16_18 > -23.3716 > 7.98244e-05 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03504983-3857 $$$$ ZINC03504985 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.6644 0.9989 0.2371 C 0 0 0 0 0 0 2.1708 0.8751 0.0184 C 0 0 0 0 0 0 1.4985 1.7913 -0.8121 C 0 0 0 0 0 0 0.1114 1.6746 -1.0167 C 0 0 0 0 0 0 -0.6259 0.6429 -0.3869 C 0 0 0 0 0 0 0.0568 -0.2866 0.4373 C 0 0 0 0 0 0 1.4480 -0.1630 0.6371 C 0 0 0 0 0 0 -0.6867 -1.4198 1.1243 C 0 0 0 0 0 0 -2.0246 0.4689 -0.5801 N 0 0 0 0 0 0 -2.9547 1.3527 -0.9831 C 0 0 0 0 0 0 -2.7303 2.5342 -1.2399 O 0 0 0 0 0 0 -4.3902 0.8203 -1.1105 C 0 0 0 0 0 0 -4.9989 0.6548 0.1702 O 0 0 0 0 0 0 -4.7447 -0.4271 0.9231 C 0 0 0 0 0 0 -3.9532 -1.3263 0.6385 O 0 0 0 0 0 0 -5.5561 -0.4538 2.2151 C 0 0 0 0 0 0 -6.8241 -1.3254 2.1117 C 0 0 2 0 0 0 -6.5508 -2.2942 1.6903 H 0 0 0 0 0 0 -7.8594 -0.6831 1.1695 C 0 0 0 0 0 0 -7.7952 -0.8977 -0.0370 O 0 0 0 0 0 0 -8.8083 0.1302 1.6551 N 0 0 0 0 0 0 -9.0402 0.4812 3.0097 C 0 0 0 0 0 0 -9.8733 1.5867 3.2825 C 0 0 0 0 0 0 -10.1481 1.9571 4.6139 C 0 0 0 0 0 0 -9.5995 1.2189 5.6807 C 0 0 0 0 0 0 -8.7758 0.1079 5.4161 C 0 0 0 0 0 0 -8.4961 -0.2583 4.0862 C 0 0 0 0 0 0 -7.4841 -1.6592 3.7700 S 0 0 0 0 0 0 4.2026 0.3964 -0.4948 H 0 0 0 0 0 0 3.9890 2.0349 0.1354 H 0 0 0 0 0 0 3.9407 0.6572 1.2350 H 0 0 0 0 0 0 2.0412 2.5875 -1.3005 H 0 0 0 0 0 0 -0.3658 2.3882 -1.6712 H 0 0 0 0 0 0 1.9671 -0.8691 1.2690 H 0 0 0 0 0 0 -1.1792 -2.0582 0.3904 H 0 0 0 0 0 0 -0.0111 -2.0451 1.7081 H 0 0 0 0 0 0 -1.4412 -1.0218 1.8034 H 0 0 0 0 0 0 -2.3989 -0.4274 -0.2935 H 0 0 0 0 0 0 -4.9839 1.5375 -1.6778 H 0 0 0 0 0 0 -4.4017 -0.1086 -1.6841 H 0 0 0 0 0 0 -4.9103 -0.8392 3.0035 H 0 0 0 0 0 0 -5.8183 0.5661 2.4971 H 0 0 0 0 0 0 -9.4018 0.5516 0.9595 H 0 0 0 0 0 0 -10.3056 2.1611 2.4759 H 0 0 0 0 0 0 -10.7837 2.8073 4.8174 H 0 0 0 0 0 0 -9.8135 1.5010 6.7018 H 0 0 0 0 0 0 -8.3599 -0.4649 6.2322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03504985 > 17_R_28_19_16_18 > -23.3716 > 0.00011624 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03504985-3858 $$$$ ZINC03505049 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4837 -7.8501 2.7887 C 0 0 0 0 0 0 0.2596 -6.7316 3.6336 O 0 0 0 0 0 0 0.4837 -6.8735 4.9876 C 0 0 0 0 0 0 0.9175 -8.0789 5.5933 C 0 0 0 0 0 0 1.1184 -8.1441 6.9849 C 0 0 0 0 0 0 0.8850 -7.0122 7.7851 C 0 0 0 0 0 0 0.4547 -5.8101 7.1947 C 0 0 0 0 0 0 0.2611 -5.7340 5.7939 C 0 0 0 0 0 0 -0.1830 -4.5676 5.1152 N 0 0 0 0 0 0 -0.2078 -3.2869 5.5188 C 0 0 0 0 0 0 0.1619 -2.9024 6.6266 O 0 0 0 0 0 0 -0.7372 -2.2595 4.5068 C 0 0 0 0 0 0 0.1976 -2.0463 3.4491 O 0 0 0 0 0 0 0.2641 -2.8893 2.4060 C 0 0 0 0 0 0 -0.3993 -3.9173 2.2755 O 0 0 0 0 0 0 1.2710 -2.4465 1.3484 C 0 0 0 0 0 0 0.6172 -1.6875 0.1760 C 0 0 1 0 0 0 -0.2436 -2.2586 -0.1759 H 0 0 0 0 0 0 0.1072 -0.3071 0.6299 C 0 0 0 0 0 0 -1.0133 -0.2060 1.1197 O 0 0 0 0 0 0 0.8896 0.7764 0.5205 N 0 0 0 0 0 0 2.1957 0.8517 -0.0274 C 0 0 0 0 0 0 2.9679 2.0027 0.2362 C 0 0 0 0 0 0 4.2622 2.1288 -0.3061 C 0 0 0 0 0 0 4.7887 1.1095 -1.1232 C 0 0 0 0 0 0 4.0198 -0.0373 -1.3994 C 0 0 0 0 0 0 2.7293 -0.1663 -0.8524 C 0 0 0 0 0 0 1.7723 -1.5925 -1.2220 S 0 0 0 0 0 0 1.1221 -7.1031 9.4910 Cl 0 0 0 0 0 0 -0.1705 -8.6835 3.0480 H 0 0 0 0 0 0 0.2663 -7.5692 1.7582 H 0 0 0 0 0 0 1.5232 -8.1784 2.8284 H 0 0 0 0 0 0 1.1021 -8.9696 5.0134 H 0 0 0 0 0 0 1.4483 -9.0652 7.4427 H 0 0 0 0 0 0 0.2742 -4.9636 7.8390 H 0 0 0 0 0 0 -0.4250 -4.7196 4.1403 H 0 0 0 0 0 0 -0.8938 -1.3086 5.0169 H 0 0 0 0 0 0 -1.7137 -2.5681 4.1281 H 0 0 0 0 0 0 1.7698 -3.3397 0.9737 H 0 0 0 0 0 0 2.0400 -1.8325 1.8174 H 0 0 0 0 0 0 0.4962 1.6226 0.8983 H 0 0 0 0 0 0 2.5773 2.7958 0.8574 H 0 0 0 0 0 0 4.8511 3.0109 -0.0978 H 0 0 0 0 0 0 5.7800 1.2083 -1.5422 H 0 0 0 0 0 0 4.4179 -0.8173 -2.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03505049 > 17_S_28_19_16_18 > -23.8885 > 0.000124926 > 1 > 17_S_28_19_16_18 > 17_S_28_19_16_18 > ZINC03505049-3859 $$$$ ZINC03505051 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.2175 2.9225 2.3958 C 0 0 0 0 0 0 -1.3444 2.4492 3.1177 O 0 0 0 0 0 0 -2.2424 1.6252 2.4709 C 0 0 0 0 0 0 -2.1032 1.2107 1.1230 C 0 0 0 0 0 0 -3.0616 0.3632 0.5363 C 0 0 0 0 0 0 -4.1633 -0.0822 1.2873 C 0 0 0 0 0 0 -4.3120 0.3231 2.6261 C 0 0 0 0 0 0 -3.3576 1.1847 3.2196 C 0 0 0 0 0 0 -3.4208 1.6337 4.5659 N 0 0 0 0 0 0 -4.4495 1.6410 5.4294 C 0 0 0 0 0 0 -5.5728 1.2123 5.1723 O 0 0 0 0 0 0 -4.1725 2.2309 6.8205 C 0 0 0 0 0 0 -4.0388 3.6511 6.7627 O 0 0 0 0 0 0 -2.8781 4.2212 6.4007 C 0 0 0 0 0 0 -1.8671 3.6177 6.0435 O 0 0 0 0 0 0 -2.9167 5.7448 6.4755 C 0 0 0 0 0 0 -2.3156 6.2982 7.7833 C 0 0 2 0 0 0 -1.3477 5.8237 7.9536 H 0 0 0 0 0 0 -3.2165 5.9655 8.9872 C 0 0 0 0 0 0 -3.0863 4.8894 9.5624 O 0 0 0 0 0 0 -4.1590 6.8297 9.3905 N 0 0 0 0 0 0 -4.4429 8.1139 8.8594 C 0 0 0 0 0 0 -5.6648 8.7278 9.2069 C 0 0 0 0 0 0 -5.9777 10.0123 8.7196 C 0 0 0 0 0 0 -5.0670 10.6949 7.8899 C 0 0 0 0 0 0 -3.8409 10.0929 7.5476 C 0 0 0 0 0 0 -3.5310 8.8072 8.0291 C 0 0 0 0 0 0 -1.9889 8.0763 7.6118 S 0 0 0 0 0 0 -5.3274 -1.1301 0.5652 Cl 0 0 0 0 0 0 0.4173 2.1003 2.0629 H 0 0 0 0 0 0 0.3824 3.5591 3.0463 H 0 0 0 0 0 0 -0.5177 3.5212 1.5348 H 0 0 0 0 0 0 -1.2692 1.5272 0.5164 H 0 0 0 0 0 0 -2.9513 0.0489 -0.4912 H 0 0 0 0 0 0 -5.1631 -0.0459 3.1772 H 0 0 0 0 0 0 -2.5833 2.1118 4.8855 H 0 0 0 0 0 0 -5.0104 1.9964 7.4776 H 0 0 0 0 0 0 -3.2936 1.7592 7.2647 H 0 0 0 0 0 0 -2.3579 6.1309 5.6235 H 0 0 0 0 0 0 -3.9451 6.0858 6.3552 H 0 0 0 0 0 0 -4.7393 6.5018 10.1450 H 0 0 0 0 0 0 -6.3726 8.2197 9.8458 H 0 0 0 0 0 0 -6.9169 10.4765 8.9856 H 0 0 0 0 0 0 -5.3056 11.6817 7.5194 H 0 0 0 0 0 0 -3.1370 10.6172 6.9177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03505051 > 17_R_28_19_16_18 > -23.8885 > 0.000107867 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC03505051-3860 $$$$ ZINC03506910 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5430 1.4440 -0.8186 C 0 0 0 0 0 0 -0.1699 1.0989 -0.2659 C 0 0 0 0 0 0 0.8492 2.0746 -0.2999 C 0 0 0 0 0 0 2.1314 1.7842 0.2020 C 0 0 0 0 0 0 2.3997 0.5146 0.7444 C 0 0 0 0 0 0 1.3874 -0.4624 0.7826 C 0 0 0 0 0 0 0.0993 -0.1843 0.2723 C 0 0 0 0 0 0 -0.8894 -1.1004 0.3239 N 0 0 0 0 0 0 -0.9807 -2.4515 0.0927 C 0 0 0 0 0 0 -2.2220 -2.8953 0.0879 N 0 0 0 0 0 0 -2.2825 -4.2042 -0.1370 C 0 0 0 0 0 0 -1.2714 -5.0403 -0.3510 N 0 0 0 0 0 0 -0.1153 -4.4177 -0.3202 C 0 0 0 0 0 0 0.1315 -3.1459 -0.0988 N 0 0 0 0 0 0 0.9707 -5.2024 -0.5386 N 0 0 0 0 0 0 -3.6643 -4.8027 -0.2254 C 0 0 0 0 0 0 -4.0636 -4.9445 -1.5760 O 0 0 0 0 0 0 -5.2231 -5.5446 -1.8459 C 0 0 0 0 0 0 -5.9674 -5.9773 -0.9665 O 0 0 0 0 0 0 -5.4852 -5.6343 -3.3156 C 0 0 0 0 0 0 -4.3826 -5.6554 -4.2087 C 0 0 0 0 0 0 -4.5739 -5.7563 -5.5996 C 0 0 0 0 0 0 -5.8748 -5.8368 -6.1236 C 0 0 0 0 0 0 -6.9789 -5.8113 -5.2532 C 0 0 0 0 0 0 -6.7989 -5.7090 -3.8586 C 0 0 0 0 0 0 -8.3819 -5.6323 -2.7938 Br 0 0 0 0 0 0 -2.2870 1.4324 -0.0220 H 0 0 0 0 0 0 -1.5523 2.4345 -1.2738 H 0 0 0 0 0 0 -1.8375 0.7236 -1.5825 H 0 0 0 0 0 0 0.6535 3.0535 -0.7124 H 0 0 0 0 0 0 2.9077 2.5351 0.1723 H 0 0 0 0 0 0 3.3810 0.2873 1.1337 H 0 0 0 0 0 0 1.6102 -1.4292 1.2095 H 0 0 0 0 0 0 -1.8070 -0.6923 0.3439 H 0 0 0 0 0 0 0.8402 -6.1979 -0.4819 H 0 0 0 0 0 0 1.8699 -4.8094 -0.3158 H 0 0 0 0 0 0 -3.6602 -5.7750 0.2700 H 0 0 0 0 0 0 -4.3749 -4.1691 0.3076 H 0 0 0 0 0 0 -3.3694 -5.6070 -3.8347 H 0 0 0 0 0 0 -3.7208 -5.7751 -6.2635 H 0 0 0 0 0 0 -6.0275 -5.9146 -7.1905 H 0 0 0 0 0 0 -7.9798 -5.8643 -5.6560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03506910 > -219.201 > 0.000123381 > 1 > ZINC03506910-3861 $$$$ ZINC03507030 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9036 0.3307 -1.0108 C 0 0 0 0 0 0 -1.0528 1.6090 -0.1973 C 0 0 0 0 0 0 -1.8504 1.6365 0.7352 O 0 0 0 0 0 0 -0.2897 2.6442 -0.5883 N 0 0 0 0 0 0 -0.1967 3.9496 -0.0323 C 0 0 0 0 0 0 -0.5689 4.2643 1.2959 C 0 0 0 0 0 0 -0.4278 5.5767 1.7859 C 0 0 0 0 0 0 0.1002 6.5972 0.9608 C 0 0 0 0 0 0 0.4705 6.2814 -0.3627 C 0 0 0 0 0 0 0.3321 4.9685 -0.8515 C 0 0 0 0 0 0 0.2525 7.9474 1.3758 N 0 0 0 0 0 0 0.2953 8.4686 2.6157 C 0 0 0 0 0 0 0.2164 7.8129 3.6513 O 0 0 0 0 0 0 0.4644 9.9866 2.7034 C 0 0 0 0 0 0 1.1037 10.4664 1.5236 O 0 0 0 0 0 0 1.3056 11.7870 1.3677 C 0 0 0 0 0 0 0.9498 12.6212 2.1978 O 0 0 0 0 0 0 2.0106 12.0957 0.0887 C 0 0 0 0 0 0 2.9392 11.1547 -0.4248 C 0 0 0 0 0 0 3.6427 11.4062 -1.6180 C 0 0 0 0 0 0 3.4265 12.6049 -2.3189 C 0 0 0 0 0 0 2.5048 13.5453 -1.8250 C 0 0 0 0 0 0 1.7945 13.3029 -0.6317 C 0 0 0 0 0 0 0.5301 14.6279 -0.0939 Br 0 0 0 0 0 0 -1.5357 -0.4562 -0.5977 H 0 0 0 0 0 0 -1.2031 0.4973 -2.0454 H 0 0 0 0 0 0 0.1283 -0.0192 -0.9913 H 0 0 0 0 0 0 0.2580 2.4838 -1.4175 H 0 0 0 0 0 0 -0.9626 3.5128 1.9640 H 0 0 0 0 0 0 -0.7395 5.7734 2.8008 H 0 0 0 0 0 0 0.8707 7.0426 -1.0162 H 0 0 0 0 0 0 0.6287 4.7552 -1.8679 H 0 0 0 0 0 0 0.4089 8.6265 0.6469 H 0 0 0 0 0 0 -0.5205 10.4413 2.8251 H 0 0 0 0 0 0 1.0585 10.2334 3.5854 H 0 0 0 0 0 0 3.1366 10.2333 0.1045 H 0 0 0 0 0 0 4.3535 10.6825 -1.9920 H 0 0 0 0 0 0 3.9650 12.8044 -3.2343 H 0 0 0 0 0 0 2.3323 14.4635 -2.3675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03507030 > -4.74028 > 8.79557e-05 > 1 > ZINC03507030-3862 $$$$ ZINC03507250 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5430 1.4092 -0.8797 C 0 0 0 0 0 0 -0.1757 1.0779 -0.3047 C 0 0 0 0 0 0 0.8406 2.0563 -0.3421 C 0 0 0 0 0 0 2.1174 1.7785 0.1801 C 0 0 0 0 0 0 2.3831 0.5188 0.7463 C 0 0 0 0 0 0 1.3737 -0.4609 0.7879 C 0 0 0 0 0 0 0.0910 -0.1956 0.2576 C 0 0 0 0 0 0 -0.8953 -1.1140 0.3120 N 0 0 0 0 0 0 -0.9794 -2.4690 0.1012 C 0 0 0 0 0 0 -2.2191 -2.9169 0.0883 N 0 0 0 0 0 0 -2.2728 -4.2294 -0.1167 C 0 0 0 0 0 0 -1.2565 -5.0653 -0.3051 N 0 0 0 0 0 0 -0.1028 -4.4385 -0.2700 C 0 0 0 0 0 0 0.1373 -3.1625 -0.0657 N 0 0 0 0 0 0 0.9883 -5.2228 -0.4628 N 0 0 0 0 0 0 -3.6517 -4.8333 -0.2128 C 0 0 0 0 0 0 -4.0512 -4.9578 -1.5651 O 0 0 0 0 0 0 -5.2219 -5.5335 -1.8415 C 0 0 0 0 0 0 -5.9744 -5.9569 -0.9640 O 0 0 0 0 0 0 -5.4877 -5.6046 -3.3141 C 0 0 0 0 0 0 -4.3903 -5.5659 -4.2137 C 0 0 0 0 0 0 -4.5849 -5.6437 -5.6056 C 0 0 0 0 0 0 -5.8844 -5.7611 -6.1258 C 0 0 0 0 0 0 -6.9840 -5.7968 -5.2505 C 0 0 0 0 0 0 -6.8006 -5.7183 -3.8547 C 0 0 0 0 0 0 -8.2313 -5.7330 -2.8798 Cl 0 0 0 0 0 0 -2.2967 1.4080 -0.0922 H 0 0 0 0 0 0 -1.5500 2.3921 -1.3511 H 0 0 0 0 0 0 -1.8258 0.6754 -1.6353 H 0 0 0 0 0 0 0.6468 3.0277 -0.7729 H 0 0 0 0 0 0 2.8917 2.5315 0.1476 H 0 0 0 0 0 0 3.3603 0.3011 1.1511 H 0 0 0 0 0 0 1.5943 -1.4200 1.2331 H 0 0 0 0 0 0 -1.8144 -0.7089 0.3141 H 0 0 0 0 0 0 0.8604 -6.2179 -0.3941 H 0 0 0 0 0 0 1.8838 -4.8235 -0.2366 H 0 0 0 0 0 0 -3.6447 -5.8126 0.2684 H 0 0 0 0 0 0 -4.3636 -4.2093 0.3298 H 0 0 0 0 0 0 -3.3768 -5.4875 -3.8461 H 0 0 0 0 0 0 -3.7351 -5.6163 -6.2733 H 0 0 0 0 0 0 -6.0393 -5.8216 -7.1935 H 0 0 0 0 0 0 -7.9837 -5.8802 -5.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03507250 > -219.108 > 0.000149811 > 1 > ZINC03507250-3863 $$$$ ZINC03507444 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4699 -3.1931 -2.9519 C 0 0 0 0 0 0 -0.4646 -4.0812 -2.2049 C 0 0 0 0 0 0 -0.4200 -3.8467 -0.6737 C 0 0 1 0 0 0 -1.3770 -4.1989 -0.3067 H 0 0 0 0 0 0 0.5373 -4.8366 0.0294 C 0 0 0 0 0 0 -0.1499 -2.4179 -0.3009 N 0 0 0 0 0 0 1.0899 -1.8914 -0.5411 C 0 0 0 0 0 0 1.9709 -2.4561 -1.1950 O 0 0 0 0 0 0 1.3928 -0.5635 0.0872 C 0 0 0 0 0 0 2.6779 0.0171 0.0058 C 0 0 0 0 0 0 2.9311 1.2583 0.6215 C 0 0 0 0 0 0 1.9010 1.9188 1.3182 C 0 0 0 0 0 0 0.6193 1.3401 1.3971 C 0 0 0 0 0 0 0.3622 0.0977 0.7823 C 0 0 0 0 0 0 -0.9188 -0.4483 0.8533 N 0 0 0 0 0 0 -1.1616 -1.6084 0.3199 C 0 0 0 0 0 0 -2.8663 -2.2827 0.2662 S 0 0 0 0 0 0 -3.7997 -0.9792 1.1326 C 0 0 0 0 0 0 -5.3003 -1.2446 1.2369 C 0 0 0 0 0 0 -5.9039 -0.8113 2.2145 O 0 0 0 0 0 0 -5.8531 -1.9463 0.2296 N 0 0 0 0 0 0 -7.2025 -2.3188 0.0193 C 0 0 0 0 0 0 -7.4150 -3.2282 -1.0387 C 0 0 0 0 0 0 -8.7243 -3.6534 -1.3342 C 0 0 0 0 0 0 -9.7895 -3.1549 -0.5684 C 0 0 0 0 0 0 -9.4932 -2.2477 0.4626 C 0 0 0 0 0 0 -8.2384 -1.8412 0.7407 N 0 0 0 0 0 0 -11.4127 -3.6433 -0.8890 Cl 0 0 0 0 0 0 -2.4836 -3.3425 -2.5814 H 0 0 0 0 0 0 -1.2224 -2.1358 -2.8551 H 0 0 0 0 0 0 -1.4710 -3.4289 -4.0165 H 0 0 0 0 0 0 0.5242 -3.9446 -2.6443 H 0 0 0 0 0 0 -0.7179 -5.1252 -2.3950 H 0 0 0 0 0 0 1.5586 -4.7787 -0.3472 H 0 0 0 0 0 0 0.5687 -4.6612 1.1053 H 0 0 0 0 0 0 0.2086 -5.8656 -0.1203 H 0 0 0 0 0 0 3.4705 -0.4910 -0.5260 H 0 0 0 0 0 0 3.9147 1.7016 0.5599 H 0 0 0 0 0 0 2.0926 2.8709 1.7912 H 0 0 0 0 0 0 -0.1673 1.8551 1.9299 H 0 0 0 0 0 0 -3.3938 -0.8641 2.1387 H 0 0 0 0 0 0 -3.6555 -0.0269 0.6215 H 0 0 0 0 0 0 -5.1998 -2.2720 -0.4622 H 0 0 0 0 0 0 -6.5940 -3.6122 -1.6254 H 0 0 0 0 0 0 -8.9084 -4.3519 -2.1371 H 0 0 0 0 0 0 -10.2797 -1.8351 1.0771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC03507444 > 3_R_6_2_5_4 > -9.73307 > 9.07619e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03507444-3864 $$$$ ZINC03507449 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.0640 1.9955 1.0726 C 0 0 0 0 0 0 -9.7878 1.7531 -0.4194 C 0 0 0 0 0 0 -8.4974 2.4433 -0.9343 C 0 0 1 0 0 0 -7.7423 1.9149 -0.3597 H 0 0 0 0 0 0 -8.2130 2.1101 -2.4130 C 0 0 0 0 0 0 -8.4479 3.9180 -0.6779 N 0 0 0 0 0 0 -9.4837 4.7132 -1.0782 C 0 0 0 0 0 0 -10.3683 4.3622 -1.8635 O 0 0 0 0 0 0 -9.5648 6.0668 -0.4361 C 0 0 0 0 0 0 -10.6874 6.9044 -0.6155 C 0 0 0 0 0 0 -10.7385 8.1592 0.0223 C 0 0 0 0 0 0 -9.6691 8.5759 0.8383 C 0 0 0 0 0 0 -8.5484 7.7410 1.0142 C 0 0 0 0 0 0 -8.4929 6.4840 0.3784 C 0 0 0 0 0 0 -7.3606 5.6832 0.5391 N 0 0 0 0 0 0 -7.3286 4.5003 0.0003 C 0 0 0 0 0 0 -5.8018 3.4871 -0.0174 S 0 0 0 0 0 0 -4.6468 4.5623 0.8930 C 0 0 0 0 0 0 -3.2406 3.9843 1.0423 C 0 0 0 0 0 0 -2.5666 4.2924 2.0204 O 0 0 0 0 0 0 -2.8146 3.1637 0.0686 N 0 0 0 0 0 0 -1.5812 2.4602 -0.0412 C 0 0 0 0 0 0 -0.4121 2.7969 0.6794 C 0 0 0 0 0 0 0.7493 2.0344 0.4757 C 0 0 0 0 0 0 0.7058 0.9700 -0.4372 C 0 0 0 0 0 0 -0.3971 0.6483 -1.1356 N 0 0 0 0 0 0 -1.5119 1.3758 -0.9431 C 0 0 0 0 0 0 -2.9137 0.9453 -1.8599 Cl 0 0 0 0 0 0 -10.2593 3.0471 1.2832 H 0 0 0 0 0 0 -10.9396 1.4328 1.3974 H 0 0 0 0 0 0 -9.2216 1.6798 1.6886 H 0 0 0 0 0 0 -10.6600 2.0470 -1.0039 H 0 0 0 0 0 0 -9.6956 0.6777 -0.5785 H 0 0 0 0 0 0 -8.9956 2.4850 -3.0735 H 0 0 0 0 0 0 -7.2668 2.5396 -2.7427 H 0 0 0 0 0 0 -8.1515 1.0321 -2.5657 H 0 0 0 0 0 0 -11.5104 6.5823 -1.2383 H 0 0 0 0 0 0 -11.5981 8.7998 -0.1138 H 0 0 0 0 0 0 -9.7064 9.5382 1.3278 H 0 0 0 0 0 0 -7.7287 8.0709 1.6363 H 0 0 0 0 0 0 -5.0530 4.7564 1.8866 H 0 0 0 0 0 0 -4.5708 5.5246 0.3860 H 0 0 0 0 0 0 -3.5035 2.9376 -0.6366 H 0 0 0 0 0 0 -0.3723 3.6249 1.3697 H 0 0 0 0 0 0 1.6596 2.2631 1.0104 H 0 0 0 0 0 0 1.5822 0.3646 -0.6162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03507449 > 3_R_6_2_5_4 > -27.0489 > 0.000100448 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03507449-3865 $$$$ ZINC03507450 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.3594 2.6671 -3.1818 C 0 0 0 0 0 0 -8.6280 2.1208 -2.5112 C 0 0 0 0 0 0 -8.7307 2.4239 -0.9949 C 0 0 2 0 0 0 -7.9298 1.8549 -0.5367 H 0 0 0 0 0 0 -9.9637 1.7423 -0.3577 C 0 0 0 0 0 0 -8.6504 3.8889 -0.6773 N 0 0 0 0 0 0 -9.6925 4.7037 -1.0255 C 0 0 0 0 0 0 -10.6397 4.3577 -1.7367 O 0 0 0 0 0 0 -9.6898 6.0874 -0.4458 C 0 0 0 0 0 0 -10.7757 6.9706 -0.6355 C 0 0 0 0 0 0 -10.7465 8.2571 -0.0629 C 0 0 0 0 0 0 -9.6333 8.6606 0.6991 C 0 0 0 0 0 0 -8.5501 7.7800 0.8861 C 0 0 0 0 0 0 -8.5757 6.4915 0.3146 C 0 0 0 0 0 0 -7.4838 5.6425 0.4924 N 0 0 0 0 0 0 -7.5095 4.4396 0.0001 C 0 0 0 0 0 0 -6.0345 3.3555 0.0804 S 0 0 0 0 0 0 -4.8344 4.4285 0.9322 C 0 0 0 0 0 0 -3.4404 3.8163 1.0484 C 0 0 0 0 0 0 -2.7604 4.0500 2.0427 O 0 0 0 0 0 0 -3.0332 3.0510 0.0231 N 0 0 0 0 0 0 -1.8179 2.3268 -0.1383 C 0 0 0 0 0 0 -0.6480 2.5626 0.6201 C 0 0 0 0 0 0 0.4932 1.7874 0.3579 C 0 0 0 0 0 0 0.4294 0.8114 -0.6479 C 0 0 0 0 0 0 -0.6746 0.5862 -1.3815 N 0 0 0 0 0 0 -1.7701 1.3260 -1.1334 C 0 0 0 0 0 0 -3.1743 1.0215 -2.0963 Cl 0 0 0 0 0 0 -6.4597 2.2553 -2.7245 H 0 0 0 0 0 0 -7.3400 2.3998 -4.2387 H 0 0 0 0 0 0 -7.3075 3.7543 -3.1214 H 0 0 0 0 0 0 -8.6559 1.0401 -2.6579 H 0 0 0 0 0 0 -9.5019 2.5024 -3.0402 H 0 0 0 0 0 0 -9.8986 0.6579 -0.4537 H 0 0 0 0 0 0 -10.0358 1.9682 0.7067 H 0 0 0 0 0 0 -10.9020 2.0398 -0.8260 H 0 0 0 0 0 0 -11.6323 6.6602 -1.2177 H 0 0 0 0 0 0 -11.5780 8.9319 -0.2076 H 0 0 0 0 0 0 -9.6086 9.6468 1.1393 H 0 0 0 0 0 0 -7.6972 8.0984 1.4682 H 0 0 0 0 0 0 -5.2089 4.6587 1.9304 H 0 0 0 0 0 0 -4.7464 5.3743 0.3970 H 0 0 0 0 0 0 -3.7266 2.8897 -0.6951 H 0 0 0 0 0 0 -0.5918 3.3224 1.3837 H 0 0 0 0 0 0 1.4037 1.9399 0.9188 H 0 0 0 0 0 0 1.2900 0.1990 -0.8735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03507450 > 3_S_6_2_5_4 > -26.8939 > 7.69548e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03507450-3866 $$$$ ZINC03508700 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5301 1.0630 -1.4074 C 0 0 0 0 0 0 -0.2359 0.8786 -0.6322 C 0 0 0 0 0 0 0.7424 1.8948 -0.6771 C 0 0 0 0 0 0 1.9518 1.7520 0.0279 C 0 0 0 0 0 0 2.1873 0.5908 0.7856 C 0 0 0 0 0 0 1.2153 -0.4257 0.8358 C 0 0 0 0 0 0 0.0016 -0.2966 0.1236 C 0 0 0 0 0 0 -0.9511 -1.2497 0.1808 N 0 0 0 0 0 0 -0.9605 -2.6230 0.1437 C 0 0 0 0 0 0 -2.1719 -3.1315 0.0380 N 0 0 0 0 0 0 -2.1534 -4.4607 0.0029 C 0 0 0 0 0 0 -1.0939 -5.2609 0.0543 N 0 0 0 0 0 0 0.0238 -4.5767 0.1480 C 0 0 0 0 0 0 0.1914 -3.2744 0.2090 N 0 0 0 0 0 0 1.1570 -5.3224 0.1973 N 0 0 0 0 0 0 -3.4899 -5.1359 -0.1801 C 0 0 0 0 0 0 -3.9006 -5.0788 -1.5335 O 0 0 0 0 0 0 -5.1090 -5.5305 -1.8567 C 0 0 0 0 0 0 -5.8962 -6.0098 -1.0393 O 0 0 0 0 0 0 -5.4109 -5.3959 -3.3121 C 0 0 0 0 0 0 -4.4797 -4.8366 -4.2224 C 0 0 0 0 0 0 -4.7977 -4.7237 -5.5909 C 0 0 0 0 0 0 -6.0460 -5.1666 -6.0653 C 0 0 0 0 0 0 -6.9780 -5.7236 -5.1708 C 0 0 0 0 0 0 -6.6622 -5.8375 -3.8020 C 0 0 0 0 0 0 -6.4725 -5.0121 -7.9124 Br 0 0 0 0 0 0 -2.3769 1.1248 -0.7238 H 0 0 0 0 0 0 -1.5113 1.9754 -2.0036 H 0 0 0 0 0 0 -1.6894 0.2247 -2.0864 H 0 0 0 0 0 0 0.5711 2.7915 -1.2544 H 0 0 0 0 0 0 2.6973 2.5331 -0.0113 H 0 0 0 0 0 0 3.1124 0.4772 1.3310 H 0 0 0 0 0 0 1.4111 -1.3071 1.4288 H 0 0 0 0 0 0 -1.8765 -0.8952 0.0173 H 0 0 0 0 0 0 1.0595 -6.3086 0.3685 H 0 0 0 0 0 0 2.0057 -4.8535 0.4665 H 0 0 0 0 0 0 -3.4253 -6.1756 0.1443 H 0 0 0 0 0 0 -4.2242 -4.6412 0.4578 H 0 0 0 0 0 0 -3.5137 -4.4883 -3.8854 H 0 0 0 0 0 0 -4.0841 -4.2969 -6.2804 H 0 0 0 0 0 0 -7.9358 -6.0632 -5.5370 H 0 0 0 0 0 0 -7.3889 -6.2678 -3.1267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03508700 > -225.18 > 0.000159436 > 1 > ZINC03508700-3867 $$$$ ZINC03508835 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.8603 0.2853 -0.9684 C 0 0 0 0 0 0 -1.0581 1.5846 -0.1998 C 0 0 0 0 0 0 -1.9324 1.6458 0.6596 O 0 0 0 0 0 0 -0.2478 2.5994 -0.5466 N 0 0 0 0 0 0 -0.1826 3.9156 -0.0127 C 0 0 0 0 0 0 -0.6529 4.2621 1.2758 C 0 0 0 0 0 0 -0.5344 5.5830 1.7486 C 0 0 0 0 0 0 0.0682 6.5802 0.9465 C 0 0 0 0 0 0 0.5361 6.2327 -0.3377 C 0 0 0 0 0 0 0.4204 4.9111 -0.8089 C 0 0 0 0 0 0 0.2031 7.9372 1.3450 N 0 0 0 0 0 0 0.1652 8.4814 2.5750 C 0 0 0 0 0 0 0.0057 7.8464 3.6142 O 0 0 0 0 0 0 0.3418 9.9994 2.6471 C 0 0 0 0 0 0 1.0620 10.4556 1.5049 O 0 0 0 0 0 0 1.2754 11.7710 1.3405 C 0 0 0 0 0 0 0.8496 12.6298 2.1120 O 0 0 0 0 0 0 2.0682 12.0810 0.1149 C 0 0 0 0 0 0 2.6243 11.0617 -0.6976 C 0 0 0 0 0 0 3.3677 11.3918 -1.8488 C 0 0 0 0 0 0 3.5646 12.7397 -2.2007 C 0 0 0 0 0 0 3.0198 13.7598 -1.3999 C 0 0 0 0 0 0 2.2769 13.4321 -0.2480 C 0 0 0 0 0 0 4.5669 13.1801 -3.7559 Br 0 0 0 0 0 0 -1.5375 -0.4828 -0.5932 H 0 0 0 0 0 0 -1.0678 0.4312 -2.0283 H 0 0 0 0 0 0 0.1607 -0.0783 -0.8528 H 0 0 0 0 0 0 0.3659 2.4126 -1.3223 H 0 0 0 0 0 0 -1.1061 3.5287 1.9262 H 0 0 0 0 0 0 -0.9213 5.8046 2.7320 H 0 0 0 0 0 0 0.9951 6.9752 -0.9736 H 0 0 0 0 0 0 0.7927 4.6729 -1.7944 H 0 0 0 0 0 0 0.4160 8.6005 0.6165 H 0 0 0 0 0 0 -0.6454 10.4625 2.6963 H 0 0 0 0 0 0 0.8782 10.2571 3.5624 H 0 0 0 0 0 0 2.4966 10.0190 -0.4472 H 0 0 0 0 0 0 3.7922 10.6125 -2.4647 H 0 0 0 0 0 0 3.1736 14.7943 -1.6705 H 0 0 0 0 0 0 1.8651 14.2273 0.3584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03508835 > -10.6351 > 0.00011575 > 1 > ZINC03508835-3868 $$$$ ZINC03512551 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.7896 2.9843 2.6648 C 0 0 0 0 0 0 -8.0294 2.5913 1.2453 C 0 0 0 0 0 0 -7.4411 2.9055 0.0529 C 0 0 0 0 0 0 -8.1613 2.1654 -0.9339 C 0 0 0 0 0 0 -9.1449 1.4875 -0.3562 N 0 0 0 0 0 0 -9.0640 1.7431 1.0188 O 0 0 0 0 0 0 -7.9713 2.0389 -2.3843 C 0 0 0 0 0 0 -9.0656 2.2058 -3.2606 C 0 0 0 0 0 0 -8.8878 2.1000 -4.6545 C 0 0 0 0 0 0 -7.6115 1.8247 -5.1824 C 0 0 0 0 0 0 -6.5163 1.6468 -4.3157 C 0 0 0 0 0 0 -6.6986 1.7455 -2.9226 C 0 0 0 0 0 0 -6.2987 3.8255 -0.1280 C 0 0 0 0 0 0 -5.5450 4.1662 0.7870 O 0 0 0 0 0 0 -6.1731 4.2626 -1.3914 O 0 0 0 0 0 0 -5.0740 5.0766 -1.7983 C 0 0 0 0 0 0 -3.8010 4.2316 -1.9569 C 0 0 0 0 0 0 -3.4583 3.8610 -3.0771 O 0 0 0 0 0 0 -3.1446 3.9255 -0.8241 N 0 0 0 0 0 0 -1.9637 3.1552 -0.6502 C 0 0 0 0 0 0 -1.7405 2.5924 0.6222 C 0 0 0 0 0 0 -0.5847 1.8292 0.8755 C 0 0 0 0 0 0 0.3799 1.6214 -0.1415 C 0 0 0 0 0 0 0.1599 2.1987 -1.4122 C 0 0 0 0 0 0 -0.9975 2.9604 -1.6646 C 0 0 0 0 0 0 1.3151 1.9834 -2.6785 Cl 0 0 0 0 0 0 1.5342 0.8872 0.0362 O 0 0 0 0 0 0 1.7627 0.2777 1.2977 C 0 0 0 0 0 0 -7.8309 4.0673 2.7780 H 0 0 0 0 0 0 -8.5401 2.5470 3.3237 H 0 0 0 0 0 0 -6.8091 2.6449 2.9977 H 0 0 0 0 0 0 -10.0453 2.4167 -2.8560 H 0 0 0 0 0 0 -9.7306 2.2307 -5.3177 H 0 0 0 0 0 0 -7.4725 1.7469 -6.2513 H 0 0 0 0 0 0 -5.5349 1.4362 -4.7170 H 0 0 0 0 0 0 -5.8532 1.6038 -2.2655 H 0 0 0 0 0 0 -4.9049 5.9013 -1.1034 H 0 0 0 0 0 0 -5.3209 5.5269 -2.7602 H 0 0 0 0 0 0 -3.6275 4.2001 0.0230 H 0 0 0 0 0 0 -2.4594 2.7338 1.4169 H 0 0 0 0 0 0 -0.4610 1.4133 1.8631 H 0 0 0 0 0 0 -1.1169 3.3912 -2.6472 H 0 0 0 0 0 0 0.9747 -0.4346 1.5457 H 0 0 0 0 0 0 2.7038 -0.2713 1.2652 H 0 0 0 0 0 0 1.8432 1.0215 2.0914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03512551 > -5.5847 > 6.5446e-05 > 1 > ZINC03512551-3869 $$$$ ZINC03513490 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -10.2736 2.5083 1.0092 C 0 0 0 0 0 0 -9.2780 1.3817 1.3007 C 0 0 0 0 0 0 -7.9615 1.8364 1.0312 O 0 0 0 0 0 0 -6.9375 0.9969 1.2242 C 0 0 0 0 0 0 -7.0231 -0.1627 1.6225 O 0 0 0 0 0 0 -5.8409 1.6892 0.8945 N 0 0 0 0 0 0 -4.5614 1.2799 0.9206 C 0 0 0 0 0 0 -4.1752 0.1630 1.2663 O 0 0 0 0 0 0 -3.5419 2.3296 0.4763 C 0 0 0 0 0 0 -2.2697 1.7229 0.2938 O 0 0 0 0 0 0 -1.2328 2.4607 -0.1168 C 0 0 0 0 0 0 -1.3338 3.6617 -0.3689 O 0 0 0 0 0 0 0.0366 1.6660 -0.2248 C 0 0 0 0 0 0 -0.0523 0.2590 -0.3866 C 0 0 0 0 0 0 1.1008 -0.5318 -0.5432 C 0 0 0 0 0 0 2.3697 0.0693 -0.5470 C 0 0 0 0 0 0 2.4830 1.4601 -0.3761 C 0 0 0 0 0 0 1.3349 2.2652 -0.1961 C 0 0 0 0 0 0 1.5776 3.7198 0.0335 C 0 0 0 0 0 0 2.1137 4.4138 -0.8303 O 0 0 0 0 0 0 1.1957 4.2795 1.3684 C 0 0 0 0 0 0 0.9560 3.4470 2.4898 C 0 0 0 0 0 0 0.5889 4.0064 3.7301 C 0 0 0 0 0 0 0.4630 5.4012 3.8665 C 0 0 0 0 0 0 0.7089 6.2383 2.7626 C 0 0 0 0 0 0 1.0755 5.6804 1.5216 C 0 0 0 0 0 0 0.0083 6.0829 5.3838 Cl 0 0 0 0 0 0 -10.0736 3.3804 1.6321 H 0 0 0 0 0 0 -10.2210 2.8189 -0.0345 H 0 0 0 0 0 0 -11.2946 2.1827 1.2092 H 0 0 0 0 0 0 -9.5025 0.5110 0.6826 H 0 0 0 0 0 0 -9.3556 1.0708 2.3438 H 0 0 0 0 0 0 -6.0158 2.6309 0.5918 H 0 0 0 0 0 0 -3.4798 3.1099 1.2368 H 0 0 0 0 0 0 -3.8751 2.7888 -0.4563 H 0 0 0 0 0 0 -1.0133 -0.2371 -0.4088 H 0 0 0 0 0 0 1.0085 -1.6011 -0.6714 H 0 0 0 0 0 0 3.2557 -0.5357 -0.6774 H 0 0 0 0 0 0 3.4653 1.9132 -0.3731 H 0 0 0 0 0 0 1.0525 2.3729 2.4141 H 0 0 0 0 0 0 0.4051 3.3656 4.5804 H 0 0 0 0 0 0 0.6149 7.3092 2.8681 H 0 0 0 0 0 0 1.2579 6.3339 0.6792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03513490 > -17.6449 > 7.39205e-05 > 1 > ZINC03513490-3870 $$$$ ZINC03513653 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.7372 -2.0402 3.7781 C 0 0 0 0 0 0 -5.2443 -1.2085 2.5812 C 0 0 1 0 0 0 -5.2541 -0.1597 2.8862 H 0 0 0 0 0 0 -3.8062 -1.5750 2.1511 C 0 0 0 0 0 0 -3.2491 -2.5589 2.6355 O 0 0 0 0 0 0 -3.2344 -0.7666 1.2452 N 0 0 0 0 0 0 -2.0032 -0.9232 0.5605 C 0 0 0 0 0 0 -0.8778 -1.5747 1.1175 C 0 0 0 0 0 0 0.3153 -1.6740 0.3790 C 0 0 0 0 0 0 0.3912 -1.1193 -0.9112 C 0 0 0 0 0 0 -0.7233 -0.4608 -1.4655 C 0 0 0 0 0 0 -1.9303 -0.3552 -0.7309 C 0 0 0 0 0 0 -3.0660 0.2731 -1.1999 O 0 0 0 0 0 0 -3.0809 0.7237 -2.5462 C 0 0 0 0 0 0 1.6887 -2.4680 1.0555 Cl 0 0 0 0 0 0 -6.1541 -1.4315 1.4998 O 0 0 0 0 0 0 -6.3080 -0.5185 0.5136 C 0 0 0 0 0 0 -5.7235 0.5660 0.4836 O 0 0 0 0 0 0 -7.2242 -0.9742 -0.5301 C 0 0 0 0 0 0 -7.5884 -0.3358 -1.7081 C 0 0 0 0 0 0 -7.2374 0.9012 -2.2839 C 0 0 0 0 0 0 -7.8103 1.2408 -3.5298 C 0 0 0 0 0 0 -8.7095 0.3550 -4.1712 C 0 0 0 0 0 0 -9.0463 -0.8809 -3.5742 C 0 0 0 0 0 0 -8.4681 -1.2034 -2.3356 C 0 0 0 0 0 0 -8.6844 -2.3406 -1.6410 N 0 0 0 0 0 0 -7.8990 -2.1836 -0.5164 N 0 0 0 0 0 0 -7.8325 -2.8810 0.2131 H 0 0 0 0 0 0 -6.7376 -1.7347 4.0837 H 0 0 0 0 0 0 -5.7708 -3.1033 3.5359 H 0 0 0 0 0 0 -5.0769 -1.9194 4.6378 H 0 0 0 0 0 0 -3.8332 -0.0426 0.8622 H 0 0 0 0 0 0 -0.9105 -1.9991 2.1099 H 0 0 0 0 0 0 1.3098 -1.1971 -1.4742 H 0 0 0 0 0 0 -0.6251 -0.0430 -2.4553 H 0 0 0 0 0 0 -2.3492 1.5160 -2.7091 H 0 0 0 0 0 0 -2.8921 -0.0936 -3.2436 H 0 0 0 0 0 0 -4.0651 1.1315 -2.7768 H 0 0 0 0 0 0 -6.5517 1.5749 -1.7907 H 0 0 0 0 0 0 -7.5617 2.1838 -3.9956 H 0 0 0 0 0 0 -9.1431 0.6235 -5.1231 H 0 0 0 0 0 0 -9.7302 -1.5658 -4.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03513653 > 2_S_16_4_1_3 > 9.9522 > 0.00013653 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03513653-3871 $$$$ ZINC03513653 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.5462 -2.1447 3.8820 C 0 0 0 0 0 0 -5.1164 -1.2821 2.6827 C 0 0 1 0 0 0 -5.1391 -0.2392 3.0055 H 0 0 0 0 0 0 -3.6855 -1.6065 2.1960 C 0 0 0 0 0 0 -3.0495 -2.5260 2.7104 O 0 0 0 0 0 0 -3.2002 -0.8240 1.2194 N 0 0 0 0 0 0 -1.9996 -0.9537 0.4770 C 0 0 0 0 0 0 -0.8207 -1.5405 0.9944 C 0 0 0 0 0 0 0.3366 -1.6162 0.1984 C 0 0 0 0 0 0 0.3239 -1.1022 -1.1105 C 0 0 0 0 0 0 -0.8438 -0.5078 -1.6261 C 0 0 0 0 0 0 -2.0158 -0.4262 -0.8338 C 0 0 0 0 0 0 -3.1983 0.1413 -1.2639 O 0 0 0 0 0 0 -3.2962 0.5489 -2.6204 C 0 0 0 0 0 0 1.7749 -2.3312 0.8267 Cl 0 0 0 0 0 0 -6.0625 -1.5094 1.6352 O 0 0 0 0 0 0 -6.2971 -0.5886 0.6682 C 0 0 0 0 0 0 -5.7212 0.5024 0.6492 O 0 0 0 0 0 0 -7.2561 -1.0346 -0.3420 C 0 0 0 0 0 0 -7.6281 -0.3120 -1.5345 C 0 0 0 0 0 0 -7.2969 0.9252 -2.1414 C 0 0 0 0 0 0 -7.8802 1.3163 -3.3651 C 0 0 0 0 0 0 -8.8103 0.4783 -4.0114 C 0 0 0 0 0 0 -9.1592 -0.7562 -3.4323 C 0 0 0 0 0 0 -8.5699 -1.1326 -2.2125 C 0 0 0 0 0 0 -8.6856 -2.2386 -1.3983 N 0 0 0 0 0 0 -7.9075 -2.1810 -0.2897 N 0 0 0 0 0 0 -9.2763 -3.0407 -1.5666 H 0 0 0 0 0 0 -6.5452 -1.8729 4.2216 H 0 0 0 0 0 0 -5.5593 -3.2037 3.6210 H 0 0 0 0 0 0 -4.8629 -2.0191 4.7226 H 0 0 0 0 0 0 -3.8551 -0.1481 0.8406 H 0 0 0 0 0 0 -0.7842 -1.9325 1.9998 H 0 0 0 0 0 0 1.2152 -1.1615 -1.7176 H 0 0 0 0 0 0 -0.8128 -0.1194 -2.6321 H 0 0 0 0 0 0 -2.6057 1.3634 -2.8423 H 0 0 0 0 0 0 -3.1085 -0.2819 -3.3020 H 0 0 0 0 0 0 -4.3057 0.9110 -2.8148 H 0 0 0 0 0 0 -6.5870 1.5773 -1.6531 H 0 0 0 0 0 0 -7.6148 2.2660 -3.8088 H 0 0 0 0 0 0 -9.2546 0.7848 -4.9483 H 0 0 0 0 0 0 -9.8716 -1.4039 -3.9203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 27 2 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 M END > ZINC03513653 > 2_S_16_4_1_3 > 6.70646 > 0.000122346 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03513653-3872 $$$$ ZINC03514211 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.4323 -8.9176 0.3457 C 0 0 0 0 0 0 4.5738 -7.7877 0.2848 O 0 0 0 0 0 0 3.2419 -7.9676 -0.0343 C 0 0 0 0 0 0 2.6703 -9.2595 -0.1862 C 0 0 0 0 0 0 1.3065 -9.4218 -0.4930 C 0 0 0 0 0 0 0.4895 -8.2851 -0.6514 C 0 0 0 0 0 0 1.0406 -7.0024 -0.5029 C 0 0 0 0 0 0 2.4126 -6.8202 -0.1961 C 0 0 0 0 0 0 2.9494 -5.4254 -0.0602 C 0 0 0 0 0 0 4.1420 -5.1186 -0.0877 O 0 0 0 0 0 0 1.9744 -4.5087 0.0979 O 0 0 0 0 0 0 2.3252 -3.1401 0.2383 C 0 0 0 0 0 0 1.1254 -2.2218 0.4366 C 0 0 0 0 0 0 -0.0710 -2.7714 0.7399 C 0 0 0 0 0 0 -1.3171 -2.0002 0.8269 C 0 0 0 0 0 0 -2.3832 -2.5128 1.1561 O 0 0 0 0 0 0 -1.2210 -0.6963 0.4922 O 0 0 0 0 0 0 -0.0302 -0.0693 0.2057 C 0 0 0 0 0 0 1.2269 -0.7405 0.2126 C 0 0 0 0 0 0 2.4156 0.0502 0.0092 C 0 0 0 0 0 0 3.7473 -0.4420 0.1093 C 0 0 0 0 0 0 4.8680 0.3760 -0.1281 C 0 0 0 0 0 0 4.7009 1.7263 -0.4637 C 0 0 0 0 0 0 3.4055 2.2567 -0.5401 C 0 0 0 0 0 0 2.2816 1.4393 -0.2970 C 0 0 0 0 0 0 1.0193 2.0500 -0.3550 C 0 0 0 0 0 0 -0.1276 1.3009 -0.0826 C 0 0 0 0 0 0 -1.1912 -8.4470 -1.0246 Cl 0 0 0 0 0 0 0.7899 -10.6541 -0.6319 N 0 0 0 0 0 0 5.1433 -9.5952 1.1500 H 0 0 0 0 0 0 5.4485 -9.4599 -0.6006 H 0 0 0 0 0 0 6.4493 -8.5825 0.5491 H 0 0 0 0 0 0 3.2689 -10.1485 -0.0680 H 0 0 0 0 0 0 0.3825 -6.1578 -0.6407 H 0 0 0 0 0 0 2.8389 -2.8490 -0.6792 H 0 0 0 0 0 0 3.0035 -3.0349 1.0855 H 0 0 0 0 0 0 -0.1777 -3.8332 0.9011 H 0 0 0 0 0 0 3.9978 -1.4418 0.3945 H 0 0 0 0 0 0 5.8634 -0.0369 -0.0446 H 0 0 0 0 0 0 5.5607 2.3551 -0.6457 H 0 0 0 0 0 0 3.2800 3.3031 -0.7792 H 0 0 0 0 0 0 0.9245 3.1023 -0.5810 H 0 0 0 0 0 0 -1.0960 1.7802 -0.0941 H 0 0 0 0 0 0 -0.2109 -10.7523 -0.7491 H 0 0 0 0 0 0 1.2902 -11.4800 -0.3400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03514211 > 27.7909 > 0.000123844 > 1 > ZINC03514211-3873 $$$$ ZINC03514267 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.2696 -1.2242 3.7342 C 0 0 0 0 0 0 2.2475 -1.2609 2.5850 C 0 0 1 0 0 0 1.3844 -1.8326 2.9325 H 0 0 0 0 0 0 1.7606 0.1463 2.1707 C 0 0 0 0 0 0 2.2503 1.1477 2.6920 O 0 0 0 0 0 0 0.7931 0.1870 1.2408 N 0 0 0 0 0 0 0.2300 1.3046 0.5732 C 0 0 0 0 0 0 0.1689 2.6015 1.1364 C 0 0 0 0 0 0 -0.4209 3.6565 0.4171 C 0 0 0 0 0 0 -0.9566 3.4215 -0.8614 C 0 0 0 0 0 0 -0.9090 2.1308 -1.4218 C 0 0 0 0 0 0 -0.3186 1.0593 -0.7062 C 0 0 0 0 0 0 -0.2348 -0.2325 -1.1864 O 0 0 0 0 0 0 -0.7746 -0.5110 -2.4705 C 0 0 0 0 0 0 -0.4946 5.2374 1.1025 Cl 0 0 0 0 0 0 2.8793 -1.9121 1.4788 O 0 0 0 0 0 0 2.1657 -2.5573 0.5334 C 0 0 0 0 0 0 0.9380 -2.6588 0.5753 O 0 0 0 0 0 0 2.9816 -3.0430 -0.6054 C 0 0 0 0 0 0 2.4136 -3.0030 -1.8316 C 0 0 0 0 0 0 3.1447 -3.3525 -3.0407 C 0 0 0 0 0 0 2.6548 -3.3397 -4.1644 O 0 0 0 0 0 0 4.4323 -3.6923 -2.8628 N 0 0 0 0 0 0 4.9481 -3.9219 -3.6970 H 0 0 0 0 0 0 5.0904 -3.8088 -1.6141 C 0 0 0 0 0 0 4.3859 -3.5109 -0.4230 C 0 0 0 0 0 0 5.0389 -3.7403 0.8151 C 0 0 0 0 0 0 6.3736 -4.1889 0.8529 C 0 0 0 0 0 0 7.0717 -4.4367 -0.3427 C 0 0 0 0 0 0 6.4268 -4.2551 -1.5790 C 0 0 0 0 0 0 3.5678 -2.2307 4.0259 H 0 0 0 0 0 0 4.1688 -0.6786 3.4452 H 0 0 0 0 0 0 2.8532 -0.7328 4.6143 H 0 0 0 0 0 0 0.5362 -0.7123 0.8461 H 0 0 0 0 0 0 0.5632 2.8060 2.1203 H 0 0 0 0 0 0 -1.4083 4.2345 -1.4107 H 0 0 0 0 0 0 -1.3335 1.9906 -2.4036 H 0 0 0 0 0 0 -1.8435 -0.2975 -2.5097 H 0 0 0 0 0 0 -0.2624 0.0558 -3.2491 H 0 0 0 0 0 0 -0.6447 -1.5695 -2.6954 H 0 0 0 0 0 0 1.3979 -2.6537 -1.9481 H 0 0 0 0 0 0 4.5390 -3.5881 1.7584 H 0 0 0 0 0 0 6.8612 -4.3481 1.8043 H 0 0 0 0 0 0 8.0951 -4.7822 -0.3107 H 0 0 0 0 0 0 6.9605 -4.4728 -2.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03514267 > 2_S_16_4_1_3 > -21.609 > 0.000102122 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03514267-3874 $$$$ ZINC03514269 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.6574 2.7309 2.6461 C 0 0 0 0 0 0 -4.7965 3.9700 1.7449 C 0 0 2 0 0 0 -5.0315 4.8193 2.3899 H 0 0 0 0 0 0 -5.9274 3.8280 0.7010 C 0 0 0 0 0 0 -6.5498 2.7707 0.6044 O 0 0 0 0 0 0 -6.1730 4.9097 -0.0553 N 0 0 0 0 0 0 -7.0462 5.0564 -1.1633 C 0 0 0 0 0 0 -8.2199 4.2856 -1.3403 C 0 0 0 0 0 0 -9.0446 4.5018 -2.4589 C 0 0 0 0 0 0 -8.7063 5.4898 -3.4002 C 0 0 0 0 0 0 -7.5461 6.2675 -3.2233 C 0 0 0 0 0 0 -6.7078 6.0600 -2.0995 C 0 0 0 0 0 0 -5.5561 6.7812 -1.8555 O 0 0 0 0 0 0 -5.1870 7.7954 -2.7792 C 0 0 0 0 0 0 -10.4744 3.5620 -2.6755 Cl 0 0 0 0 0 0 -3.5386 4.1590 1.0900 O 0 0 0 0 0 0 -3.1403 5.3720 0.6551 C 0 0 0 0 0 0 -3.8086 6.3944 0.8208 O 0 0 0 0 0 0 -1.8791 5.3445 -0.1241 C 0 0 0 0 0 0 -1.7755 6.2079 -1.1593 C 0 0 0 0 0 0 -0.6345 6.2073 -2.0629 C 0 0 0 0 0 0 -0.5044 6.9854 -3.0014 O 0 0 0 0 0 0 0.2994 5.2730 -1.8184 N 0 0 0 0 0 0 1.0852 5.2579 -2.4485 H 0 0 0 0 0 0 0.2948 4.3661 -0.7305 C 0 0 0 0 0 0 -0.7869 4.3763 0.1826 C 0 0 0 0 0 0 -0.7101 3.5316 1.3194 C 0 0 0 0 0 0 0.3824 2.6603 1.4966 C 0 0 0 0 0 0 1.4263 2.6327 0.5545 C 0 0 0 0 0 0 1.3877 3.4933 -0.5569 C 0 0 0 0 0 0 -3.8763 2.8744 3.3920 H 0 0 0 0 0 0 -5.5883 2.5241 3.1753 H 0 0 0 0 0 0 -4.4049 1.8448 2.0623 H 0 0 0 0 0 0 -5.5342 5.6865 0.0828 H 0 0 0 0 0 0 -8.5078 3.5284 -0.6267 H 0 0 0 0 0 0 -9.3421 5.6524 -4.2581 H 0 0 0 0 0 0 -7.3227 7.0173 -3.9660 H 0 0 0 0 0 0 -4.2713 8.2785 -2.4387 H 0 0 0 0 0 0 -4.9914 7.3804 -3.7688 H 0 0 0 0 0 0 -5.9548 8.5664 -2.8541 H 0 0 0 0 0 0 -2.5790 6.8975 -1.3733 H 0 0 0 0 0 0 -1.4730 3.5333 2.0816 H 0 0 0 0 0 0 0.4208 2.0144 2.3624 H 0 0 0 0 0 0 2.2640 1.9644 0.6937 H 0 0 0 0 0 0 2.2059 3.4857 -1.2624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03514269 > 2_R_16_4_1_3 > -21.609 > 9.53463e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03514269-3875 $$$$ ZINC03515884 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4955 -1.3091 -2.7785 C 0 0 0 0 0 0 0.9409 -0.7587 -2.8214 C 0 0 1 0 0 0 0.8986 0.3204 -2.6569 H 0 0 0 0 0 0 1.8538 -1.3845 -1.7379 C 0 0 1 0 0 0 1.8121 -2.4696 -1.8476 H 0 0 0 0 0 0 3.3293 -0.9165 -1.8195 C 0 0 0 0 0 0 3.6229 -0.4141 -0.3954 C 0 0 2 0 0 0 4.5019 0.2286 -0.3306 H 0 0 0 0 0 0 3.6544 -1.6065 0.5774 C 0 0 0 0 0 0 2.1681 -1.9971 0.6814 C 0 0 0 0 0 0 1.4871 -1.0047 -0.2810 C 0 0 1 0 0 0 0.4195 -0.8980 -0.0906 H 0 0 0 0 0 0 2.3059 0.2589 -0.0351 C 0 0 0 0 0 0 1.5096 -1.0155 -4.1416 N 0 0 0 0 0 0 1.4867 -0.1670 -5.1768 C 0 0 0 0 0 0 0.9145 0.9200 -5.1547 O 0 0 0 0 0 0 2.1586 -0.6583 -6.4237 C 0 0 0 0 0 0 3.3385 -1.4392 -6.3638 C 0 0 0 0 0 0 3.9729 -1.8677 -7.5484 C 0 0 0 0 0 0 3.4391 -1.5098 -8.8022 C 0 0 0 0 0 0 2.2741 -0.7210 -8.8617 C 0 0 0 0 0 0 1.6352 -0.2943 -7.6834 C 0 0 0 0 0 0 1.6105 -0.2159 -10.4469 S 0 0 0 0 0 0 2.4237 -0.7762 -11.5359 O 0 0 0 0 0 0 0.1478 -0.3530 -10.4272 O 0 0 0 0 0 0 1.8877 1.4853 -10.4731 N 0 0 0 0 0 0 3.0051 2.1711 -10.1691 C 0 0 0 0 0 0 2.8863 3.5008 -9.7116 C 0 0 0 0 0 0 4.0347 4.2427 -9.3722 C 0 0 0 0 0 0 5.3113 3.6607 -9.4918 C 0 0 0 0 0 0 5.4386 2.3387 -9.9573 C 0 0 0 0 0 0 4.2907 1.5986 -10.2999 C 0 0 0 0 0 0 7.0012 1.6235 -10.1048 Cl 0 0 0 0 0 0 -0.9916 -1.0724 -1.8381 H 0 0 0 0 0 0 -1.1038 -0.8734 -3.5723 H 0 0 0 0 0 0 -0.5156 -2.3923 -2.9015 H 0 0 0 0 0 0 4.0038 -1.7170 -2.1249 H 0 0 0 0 0 0 3.4524 -0.0949 -2.5271 H 0 0 0 0 0 0 4.2765 -2.4236 0.2098 H 0 0 0 0 0 0 4.0412 -1.3055 1.5522 H 0 0 0 0 0 0 1.8069 -1.8552 1.7011 H 0 0 0 0 0 0 1.9881 -3.0381 0.4104 H 0 0 0 0 0 0 2.0458 1.0869 -0.6968 H 0 0 0 0 0 0 2.2666 0.6070 0.9990 H 0 0 0 0 0 0 1.9677 -1.9001 -4.2870 H 0 0 0 0 0 0 3.7760 -1.7016 -5.4107 H 0 0 0 0 0 0 4.8745 -2.4616 -7.4973 H 0 0 0 0 0 0 3.9205 -1.8259 -9.7167 H 0 0 0 0 0 0 0.7470 0.3182 -7.7536 H 0 0 0 0 0 0 1.0278 2.0085 -10.4955 H 0 0 0 0 0 0 1.9145 3.9622 -9.6073 H 0 0 0 0 0 0 3.9360 5.2582 -9.0171 H 0 0 0 0 0 0 6.1937 4.2266 -9.2300 H 0 0 0 0 0 0 4.4154 0.5923 -10.6704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC03515884 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 29.2484 > 9.46216e-05 > 1 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > ZINC03515884-3876 $$$$ ZINC03516050 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1537 4.8713 2.4082 C 0 0 0 0 0 0 -3.3021 4.1784 1.9784 C 0 0 0 0 0 0 -4.0836 4.6674 0.9116 C 0 0 0 0 0 0 -3.6935 5.8729 0.2750 C 0 0 0 0 0 0 -2.5449 6.5664 0.7041 C 0 0 0 0 0 0 -1.7745 6.0670 1.7702 C 0 0 0 0 0 0 -2.0817 8.0313 -0.0795 Cl 0 0 0 0 0 0 -5.1893 3.9251 0.5583 O 0 0 0 0 0 0 -6.0080 4.4035 -0.5102 C 0 0 0 0 0 0 -7.1786 3.4430 -0.7347 C 0 0 0 0 0 0 -7.9505 3.6392 -1.6708 O 0 0 0 0 0 0 -7.2692 2.4149 0.1259 N 0 0 0 0 0 0 -8.2222 1.3643 0.1807 C 0 0 0 0 0 0 -7.8484 0.1821 0.8573 C 0 0 0 0 0 0 -8.7491 -0.8967 0.9585 C 0 0 0 0 0 0 -10.0309 -0.7919 0.3866 C 0 0 0 0 0 0 -10.4267 0.3910 -0.2643 C 0 0 0 0 0 0 -9.5243 1.4678 -0.3692 C 0 0 0 0 0 0 -11.1727 -2.1680 0.5044 S 0 0 0 0 0 0 -10.7609 -3.0155 1.6334 O 0 0 0 0 0 0 -12.5434 -1.6427 0.4222 O 0 0 0 0 0 0 -10.8729 -3.0643 -0.9512 N 0 0 0 0 0 0 -11.4172 -2.5813 -2.2363 C 0 0 0 0 0 0 -10.3289 -1.9152 -3.0985 C 0 0 0 0 0 0 -9.1168 -2.8372 -3.2767 C 0 0 0 0 0 0 -8.5767 -3.2526 -1.9031 C 0 0 0 0 0 0 -9.6731 -3.9185 -1.0520 C 0 0 0 0 0 0 -1.5640 4.4857 3.2273 H 0 0 0 0 0 0 -3.5866 3.2613 2.4738 H 0 0 0 0 0 0 -4.2548 6.2915 -0.5460 H 0 0 0 0 0 0 -0.8944 6.6023 2.0962 H 0 0 0 0 0 0 -6.4106 5.3904 -0.2771 H 0 0 0 0 0 0 -5.4336 4.4720 -1.4354 H 0 0 0 0 0 0 -6.5030 2.3801 0.7835 H 0 0 0 0 0 0 -6.8663 0.0879 1.2979 H 0 0 0 0 0 0 -8.4671 -1.8063 1.4687 H 0 0 0 0 0 0 -11.4205 0.4630 -0.6820 H 0 0 0 0 0 0 -9.8550 2.3671 -0.8680 H 0 0 0 0 0 0 -11.8429 -3.4315 -2.7703 H 0 0 0 0 0 0 -12.2431 -1.8906 -2.0616 H 0 0 0 0 0 0 -10.0110 -0.9774 -2.6439 H 0 0 0 0 0 0 -10.7420 -1.6528 -4.0732 H 0 0 0 0 0 0 -8.3400 -2.3324 -3.8518 H 0 0 0 0 0 0 -9.4050 -3.7224 -3.8452 H 0 0 0 0 0 0 -8.1799 -2.3792 -1.3860 H 0 0 0 0 0 0 -7.7387 -3.9396 -2.0262 H 0 0 0 0 0 0 -9.2943 -4.1575 -0.0575 H 0 0 0 0 0 0 -9.9643 -4.8689 -1.5007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03516050 > 4.34696 > 7.46179e-05 > 1 > ZINC03516050-3877 $$$$ ZINC03516056 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.9323 2.7462 9.8427 C 0 0 0 0 0 0 -6.6400 2.4449 8.4977 C 0 0 0 0 0 0 -5.2967 2.4231 8.0435 C 0 0 0 0 0 0 -4.2644 2.7074 8.9609 C 0 0 0 0 0 0 -4.5559 3.0088 10.3049 C 0 0 0 0 0 0 -5.8912 3.0283 10.7470 C 0 0 0 0 0 0 -3.2765 3.3542 11.4088 Cl 0 0 0 0 0 0 -4.9202 2.1393 6.7489 O 0 0 0 0 0 0 -5.9452 1.8506 5.7969 C 0 0 0 0 0 0 -5.3169 1.5669 4.4302 C 0 0 0 0 0 0 -6.0453 1.3950 3.4552 O 0 0 0 0 0 0 -3.9737 1.5408 4.3946 N 0 0 0 0 0 0 -3.1003 1.3122 3.2988 C 0 0 0 0 0 0 -3.4925 0.6315 2.1191 C 0 0 0 0 0 0 -2.5668 0.4250 1.0771 C 0 0 0 0 0 0 -1.2476 0.8968 1.2094 C 0 0 0 0 0 0 -0.8414 1.5562 2.3848 C 0 0 0 0 0 0 -1.7666 1.7596 3.4280 C 0 0 0 0 0 0 -0.0729 0.6476 -0.1229 S 0 0 0 0 0 0 -0.4894 -0.5270 -0.9025 O 0 0 0 0 0 0 1.2866 0.7540 0.4265 O 0 0 0 0 0 0 -0.3219 2.0330 -1.1225 N 0 0 0 0 0 0 -1.5125 2.1478 -1.9687 C 0 0 0 0 0 0 -1.9224 3.6194 -1.8755 C 0 0 0 0 0 0 -0.6098 4.3414 -1.5821 C 0 0 0 0 0 0 0.1551 3.3515 -0.7018 C 0 0 0 0 0 0 -7.9580 2.7609 10.1820 H 0 0 0 0 0 0 -7.4674 2.2345 7.8367 H 0 0 0 0 0 0 -3.2358 2.6952 8.6330 H 0 0 0 0 0 0 -6.1138 3.2595 11.7787 H 0 0 0 0 0 0 -6.6273 2.6962 5.6962 H 0 0 0 0 0 0 -6.5197 0.9745 6.1012 H 0 0 0 0 0 0 -3.5503 1.7732 5.2820 H 0 0 0 0 0 0 -4.4952 0.2494 1.9955 H 0 0 0 0 0 0 -2.8596 -0.0978 0.1784 H 0 0 0 0 0 0 0.1789 1.8992 2.4774 H 0 0 0 0 0 0 -1.4417 2.2676 4.3246 H 0 0 0 0 0 0 -1.2436 1.8705 -2.9889 H 0 0 0 0 0 0 -2.3060 1.4769 -1.6384 H 0 0 0 0 0 0 -2.6148 3.7572 -1.0437 H 0 0 0 0 0 0 -2.4112 3.9786 -2.7818 H 0 0 0 0 0 0 -0.7544 5.3101 -1.1028 H 0 0 0 0 0 0 -0.0625 4.5051 -2.5117 H 0 0 0 0 0 0 -0.0846 3.5068 0.3504 H 0 0 0 0 0 0 1.2375 3.4248 -0.8183 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03516056 > 11.7838 > 6.80284e-05 > 1 > ZINC03516056-3878 $$$$ ZINC03517639 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1895 1.3581 -0.0203 C 0 0 0 0 0 0 0.2696 -0.1509 -0.1796 C 0 0 0 0 0 0 0.2741 -0.9541 0.9817 C 0 0 0 0 0 0 0.3318 -2.3579 0.8842 C 0 0 0 0 0 0 0.3989 -2.9832 -0.3816 C 0 0 0 0 0 0 0.3929 -2.1829 -1.5431 C 0 0 0 0 0 0 0.3311 -0.7776 -1.4526 C 0 0 0 0 0 0 0.2922 0.1543 -3.0014 S 0 0 0 0 0 0 1.0837 1.3860 -2.8726 O 0 0 0 0 0 0 0.4882 -0.7543 -4.1404 O 0 0 0 0 0 0 -1.3417 0.6941 -3.1140 N 0 0 0 0 0 0 -2.4795 0.0078 -2.9093 C 0 0 0 0 0 0 -2.5609 -1.3818 -3.1404 C 0 0 0 0 0 0 -3.7607 -2.0777 -2.9004 C 0 0 0 0 0 0 -4.9069 -1.3900 -2.4324 C 0 0 0 0 0 0 -4.8230 -0.0003 -2.2199 C 0 0 0 0 0 0 -3.6231 0.6965 -2.4583 C 0 0 0 0 0 0 -6.1183 -1.9896 -2.1687 O 0 0 0 0 0 0 -6.2315 -3.3894 -2.3807 C 0 0 0 0 0 0 0.4217 -4.4773 -0.5132 C 0 0 0 0 0 0 -0.1450 -5.0227 -1.4569 O 0 0 0 0 0 0 1.1454 -5.1088 0.4231 N 0 0 0 0 0 0 1.3730 -6.4952 0.6281 C 0 0 0 0 0 0 0.8938 -7.5298 -0.2134 C 0 0 0 0 0 0 1.1847 -8.8751 0.0888 C 0 0 0 0 0 0 1.9508 -9.1966 1.2244 C 0 0 0 0 0 0 2.4293 -8.1731 2.0620 C 0 0 0 0 0 0 2.1403 -6.8292 1.7625 C 0 0 0 0 0 0 2.5987 -5.8417 2.5702 F 0 0 0 0 0 0 2.2267 -10.4900 1.5106 F 0 0 0 0 0 0 1.1354 1.8212 -0.3030 H 0 0 0 0 0 0 -0.6016 1.7767 -0.6417 H 0 0 0 0 0 0 -0.0221 1.6394 1.0114 H 0 0 0 0 0 0 0.2204 -0.4959 1.9593 H 0 0 0 0 0 0 0.3043 -2.9458 1.7909 H 0 0 0 0 0 0 0.4271 -2.6514 -2.5170 H 0 0 0 0 0 0 -1.4153 1.6969 -3.1395 H 0 0 0 0 0 0 -1.7103 -1.9322 -3.5142 H 0 0 0 0 0 0 -3.7725 -3.1403 -3.0879 H 0 0 0 0 0 0 -5.6925 0.5353 -1.8683 H 0 0 0 0 0 0 -3.5924 1.7614 -2.2814 H 0 0 0 0 0 0 -6.0537 -3.6501 -3.4249 H 0 0 0 0 0 0 -5.5408 -3.9462 -1.7459 H 0 0 0 0 0 0 -7.2420 -3.7109 -2.1288 H 0 0 0 0 0 0 1.5919 -4.5077 1.0993 H 0 0 0 0 0 0 0.3057 -7.3252 -1.0948 H 0 0 0 0 0 0 0.8206 -9.6649 -0.5521 H 0 0 0 0 0 0 3.0171 -8.4194 2.9331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03517639 > -14.6626 > 9.85433e-05 > 1 > ZINC03517639-3879 $$$$ ZINC03519073 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.3159 1.3492 -2.5254 C 0 0 0 0 0 0 0.0979 2.5921 -1.7494 C 0 0 0 0 0 0 1.2742 2.9427 -1.7649 O 0 0 0 0 0 0 -0.8863 3.2160 -1.0790 N 0 0 0 0 0 0 -0.8327 4.3870 -0.2732 C 0 0 0 0 0 0 0.2400 5.3101 -0.2904 C 0 0 0 0 0 0 0.2093 6.4554 0.5285 C 0 0 0 0 0 0 -0.8966 6.7107 1.3733 C 0 0 0 0 0 0 -1.9674 5.7900 1.3833 C 0 0 0 0 0 0 -1.9372 4.6432 0.5661 C 0 0 0 0 0 0 -0.9617 7.9174 2.2470 C 0 0 0 0 0 0 -1.8664 8.1262 3.0555 O 0 0 0 0 0 0 0.0630 8.7620 2.0483 O 0 0 0 0 0 0 0.1505 9.9565 2.8208 C 0 0 0 0 0 0 1.3325 10.8041 2.3426 C 0 0 0 0 0 0 1.7388 11.7187 3.0546 O 0 0 0 0 0 0 1.8405 10.4896 1.1384 N 0 0 0 0 0 0 2.9075 11.0681 0.3982 C 0 0 0 0 0 0 3.8052 12.0299 0.9244 C 0 0 0 0 0 0 4.8438 12.5462 0.1255 C 0 0 0 0 0 0 5.0008 12.1072 -1.2021 C 0 0 0 0 0 0 4.1173 11.1477 -1.7300 C 0 0 0 0 0 0 3.0771 10.6287 -0.9354 C 0 0 0 0 0 0 1.7886 9.2003 -1.7679 I 0 0 0 0 0 0 0.5412 0.9297 -3.0532 H 0 0 0 0 0 0 -0.7038 0.5869 -1.8500 H 0 0 0 0 0 0 -1.0808 1.5933 -3.2625 H 0 0 0 0 0 0 -1.7853 2.7653 -1.1248 H 0 0 0 0 0 0 1.0995 5.1668 -0.9279 H 0 0 0 0 0 0 1.0521 7.1292 0.4953 H 0 0 0 0 0 0 -2.8232 5.9624 2.0215 H 0 0 0 0 0 0 -2.7731 3.9597 0.5975 H 0 0 0 0 0 0 -0.7611 10.5494 2.7260 H 0 0 0 0 0 0 0.2849 9.7159 3.8770 H 0 0 0 0 0 0 1.3618 9.7267 0.6813 H 0 0 0 0 0 0 3.7254 12.3868 1.9398 H 0 0 0 0 0 0 5.5223 13.2802 0.5364 H 0 0 0 0 0 0 5.7988 12.5040 -1.8134 H 0 0 0 0 0 0 4.2367 10.8066 -2.7479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03519073 > -13.5369 > 8.40079e-05 > 1 > ZINC03519073-3880 $$$$ ZINC03519214 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.9462 -8.3346 -3.5484 C 0 0 0 0 0 0 1.6534 -7.8620 -4.2402 C 0 0 1 0 0 0 1.9052 -7.3802 -5.1873 H 0 0 0 0 0 0 0.7290 -9.0388 -4.5979 C 0 0 0 0 0 0 1.2146 -10.1017 -4.9801 O 0 0 0 0 0 0 -0.5907 -8.8167 -4.4575 N 0 0 0 0 0 0 -1.6955 -9.6812 -4.6910 C 0 0 0 0 0 0 -1.6211 -10.8602 -5.4730 C 0 0 0 0 0 0 -2.7660 -11.6572 -5.6692 C 0 0 0 0 0 0 -3.9954 -11.2839 -5.0941 C 0 0 0 0 0 0 -4.0802 -10.1089 -4.3252 C 0 0 0 0 0 0 -2.9366 -9.3105 -4.1288 C 0 0 0 0 0 0 -5.5851 -9.6440 -3.6224 Cl 0 0 0 0 0 0 0.9495 -6.9715 -3.3708 O 0 0 0 0 0 0 1.1708 -5.6418 -3.4035 C 0 0 0 0 0 0 1.9776 -5.1037 -4.1604 O 0 0 0 0 0 0 0.3144 -4.8985 -2.4370 C 0 0 0 0 0 0 -0.4645 -5.5671 -1.4620 C 0 0 0 0 0 0 -1.2563 -4.8329 -0.5593 C 0 0 0 0 0 0 -1.2837 -3.4279 -0.6247 C 0 0 0 0 0 0 -0.5275 -2.7442 -1.5989 C 0 0 0 0 0 0 0.2808 -3.4867 -2.4925 C 0 0 0 0 0 0 -0.5860 -1.3246 -1.5983 N 0 0 0 0 0 0 -0.3676 -0.4764 -2.6174 C 0 0 0 0 0 0 -0.0993 -0.8170 -3.7659 O 0 0 0 0 0 0 -0.4987 1.0047 -2.2904 C 0 0 0 0 0 0 3.5108 -9.0124 -4.1900 H 0 0 0 0 0 0 3.5976 -7.4928 -3.3138 H 0 0 0 0 0 0 2.7289 -8.8621 -2.6192 H 0 0 0 0 0 0 -0.8023 -7.9107 -4.0670 H 0 0 0 0 0 0 -0.6986 -11.1728 -5.9397 H 0 0 0 0 0 0 -2.6990 -12.5560 -6.2649 H 0 0 0 0 0 0 -4.8735 -11.8950 -5.2444 H 0 0 0 0 0 0 -3.0261 -8.4125 -3.5356 H 0 0 0 0 0 0 -0.4546 -6.6449 -1.3844 H 0 0 0 0 0 0 -1.8428 -5.3489 0.1874 H 0 0 0 0 0 0 -1.8990 -2.8824 0.0759 H 0 0 0 0 0 0 0.8879 -2.9807 -3.2305 H 0 0 0 0 0 0 -0.8865 -0.8991 -0.7368 H 0 0 0 0 0 0 -1.5165 1.2402 -1.9801 H 0 0 0 0 0 0 0.1898 1.2849 -1.4933 H 0 0 0 0 0 0 -0.2638 1.6078 -3.1682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03519214 > 2_S_14_4_1_3 > -10.2417 > 8.9955e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03519214-3881 $$$$ ZINC03519215 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.8226 -7.5227 3.2108 C 0 0 0 0 0 0 -4.4761 -7.4037 1.8209 C 0 0 2 0 0 0 -5.4900 -7.0133 1.9303 H 0 0 0 0 0 0 -4.6237 -8.7745 1.1377 C 0 0 0 0 0 0 -4.9442 -9.7564 1.8044 O 0 0 0 0 0 0 -4.3795 -8.8044 -0.1852 N 0 0 0 0 0 0 -4.4185 -9.8913 -1.1017 C 0 0 0 0 0 0 -5.0696 -11.1215 -0.8382 C 0 0 0 0 0 0 -5.0749 -12.1453 -1.8060 C 0 0 0 0 0 0 -4.4378 -11.9506 -3.0459 C 0 0 0 0 0 0 -3.7979 -10.7280 -3.3195 C 0 0 0 0 0 0 -3.7922 -9.7034 -2.3533 C 0 0 0 0 0 0 -3.0205 -10.4814 -4.8392 Cl 0 0 0 0 0 0 -3.6759 -6.5570 0.9913 O 0 0 0 0 0 0 -3.8834 -5.2250 0.9453 C 0 0 0 0 0 0 -4.7606 -4.6510 1.5888 O 0 0 0 0 0 0 -2.9510 -4.5335 0.0097 C 0 0 0 0 0 0 -1.9218 -5.2291 -0.6698 C 0 0 0 0 0 0 -1.0690 -4.5471 -1.5575 C 0 0 0 0 0 0 -1.2300 -3.1661 -1.7706 C 0 0 0 0 0 0 -2.2362 -2.4503 -1.0897 C 0 0 0 0 0 0 -3.0998 -3.1446 -0.2083 C 0 0 0 0 0 0 -2.3489 -1.0607 -1.3680 N 0 0 0 0 0 0 -2.9159 -0.0924 -0.6282 C 0 0 0 0 0 0 -3.4335 -0.2608 0.4718 O 0 0 0 0 0 0 -2.8720 1.3085 -1.2229 C 0 0 0 0 0 0 -3.7399 -6.5480 3.6915 H 0 0 0 0 0 0 -4.4128 -8.1603 3.8702 H 0 0 0 0 0 0 -2.8222 -7.9512 3.1436 H 0 0 0 0 0 0 -4.0642 -7.9181 -0.5495 H 0 0 0 0 0 0 -5.5789 -11.3043 0.0965 H 0 0 0 0 0 0 -5.5716 -13.0812 -1.5949 H 0 0 0 0 0 0 -4.4417 -12.7357 -3.7881 H 0 0 0 0 0 0 -3.2951 -8.7734 -2.5861 H 0 0 0 0 0 0 -1.7694 -6.2879 -0.5183 H 0 0 0 0 0 0 -0.2864 -5.0840 -2.0741 H 0 0 0 0 0 0 -0.5634 -2.6609 -2.4544 H 0 0 0 0 0 0 -3.8940 -2.6226 0.3070 H 0 0 0 0 0 0 -1.8957 -0.7476 -2.2105 H 0 0 0 0 0 0 -3.3863 2.0132 -0.5686 H 0 0 0 0 0 0 -1.8415 1.6438 -1.3384 H 0 0 0 0 0 0 -3.3637 1.3291 -2.1954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03519215 > 2_R_14_4_1_3 > -10.0337 > 5.97812e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03519215-3882 $$$$ ZINC03519218 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.8834 -7.9436 -2.6747 C 0 0 0 0 0 0 -4.5147 -7.5820 -1.3171 C 0 0 1 0 0 0 -5.4880 -7.1151 -1.4826 H 0 0 0 0 0 0 -4.7866 -8.8348 -0.4662 C 0 0 0 0 0 0 -5.2761 -9.8334 -0.9900 O 0 0 0 0 0 0 -4.4567 -8.7538 0.8336 N 0 0 0 0 0 0 -4.5428 -9.7278 1.8670 C 0 0 0 0 0 0 -5.3857 -10.8640 1.7988 C 0 0 0 0 0 0 -5.4312 -11.7803 2.8664 C 0 0 0 0 0 0 -4.6432 -11.5681 4.0125 C 0 0 0 0 0 0 -3.8107 -10.4365 4.0976 C 0 0 0 0 0 0 -3.7621 -9.5132 3.0278 C 0 0 0 0 0 0 -2.7435 -8.1141 3.1277 Cl 0 0 0 0 0 0 -2.8606 -10.2009 5.5217 Cl 0 0 0 0 0 0 -3.6371 -6.7123 -0.5971 O 0 0 0 0 0 0 -3.7095 -5.3731 -0.7407 C 0 0 0 0 0 0 -4.5014 -4.8124 -1.4973 O 0 0 0 0 0 0 -2.7371 -4.6510 0.1275 C 0 0 0 0 0 0 -1.7537 -5.3379 0.8791 C 0 0 0 0 0 0 -0.8500 -4.6246 1.6882 C 0 0 0 0 0 0 -0.9203 -3.2214 1.7576 C 0 0 0 0 0 0 -1.9007 -2.5189 1.0270 C 0 0 0 0 0 0 -2.7975 -3.2409 0.2034 C 0 0 0 0 0 0 -1.9022 -1.1015 1.1294 N 0 0 0 0 0 0 -2.9148 -0.2434 0.9188 C 0 0 0 0 0 0 -4.0587 -0.5695 0.6155 O 0 0 0 0 0 0 -2.5855 1.2313 1.1053 C 0 0 0 0 0 0 -2.9243 -8.4456 -2.5452 H 0 0 0 0 0 0 -4.5320 -8.6090 -3.2460 H 0 0 0 0 0 0 -3.7181 -7.0532 -3.2813 H 0 0 0 0 0 0 -3.9896 -7.8924 1.0837 H 0 0 0 0 0 0 -6.0131 -11.0511 0.9397 H 0 0 0 0 0 0 -6.0749 -12.6464 2.8049 H 0 0 0 0 0 0 -4.6786 -12.2716 4.8318 H 0 0 0 0 0 0 -1.6729 -6.4147 0.8414 H 0 0 0 0 0 0 -0.1015 -5.1566 2.2577 H 0 0 0 0 0 0 -0.2188 -2.6926 2.3863 H 0 0 0 0 0 0 -3.5422 -2.7212 -0.3833 H 0 0 0 0 0 0 -1.0456 -0.6872 1.4580 H 0 0 0 0 0 0 -3.4570 1.8452 0.8749 H 0 0 0 0 0 0 -2.2930 1.4313 2.1358 H 0 0 0 0 0 0 -1.7752 1.5313 0.4410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03519218 > 2_S_15_4_1_3 > -10.802 > 6.31606e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03519218-3883 $$$$ ZINC03519219 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.3989 -8.5450 3.7318 C 0 0 0 0 0 0 -4.1434 -7.7763 2.6303 C 0 0 2 0 0 0 -4.9892 -7.2661 3.0965 H 0 0 0 0 0 0 -4.6986 -8.7420 1.5627 C 0 0 0 0 0 0 -5.6081 -9.5095 1.8667 O 0 0 0 0 0 0 -4.1085 -8.7072 0.3557 N 0 0 0 0 0 0 -4.3966 -9.4045 -0.8506 C 0 0 0 0 0 0 -5.4095 -10.3870 -0.9769 C 0 0 0 0 0 0 -5.6280 -11.0272 -2.2115 C 0 0 0 0 0 0 -4.8404 -10.6951 -3.3289 C 0 0 0 0 0 0 -3.8307 -9.7212 -3.2164 C 0 0 0 0 0 0 -3.6077 -9.0752 -1.9788 C 0 0 0 0 0 0 -2.3655 -7.8741 -1.8314 Cl 0 0 0 0 0 0 -2.8789 -9.3368 -4.6066 Cl 0 0 0 0 0 0 -3.2396 -6.8265 2.0554 O 0 0 0 0 0 0 -3.6989 -5.7091 1.4391 C 0 0 0 0 0 0 -4.8939 -5.4366 1.3378 O 0 0 0 0 0 0 -2.6055 -4.8824 0.8557 C 0 0 0 0 0 0 -1.2458 -5.2617 0.9602 C 0 0 0 0 0 0 -0.2403 -4.4712 0.3734 C 0 0 0 0 0 0 -0.5804 -3.2936 -0.3167 C 0 0 0 0 0 0 -1.9273 -2.8884 -0.4165 C 0 0 0 0 0 0 -2.9355 -3.6947 0.1639 C 0 0 0 0 0 0 -2.1997 -1.6999 -1.1466 N 0 0 0 0 0 0 -3.2639 -0.8837 -1.0623 C 0 0 0 0 0 0 -4.2001 -1.0298 -0.2819 O 0 0 0 0 0 0 -3.2586 0.3138 -2.0025 C 0 0 0 0 0 0 -4.0522 -9.2777 4.2077 H 0 0 0 0 0 0 -2.5363 -9.0784 3.3315 H 0 0 0 0 0 0 -3.0442 -7.8671 4.5080 H 0 0 0 0 0 0 -3.3532 -8.0395 0.2871 H 0 0 0 0 0 0 -6.0364 -10.6705 -0.1452 H 0 0 0 0 0 0 -6.4038 -11.7745 -2.2994 H 0 0 0 0 0 0 -5.0093 -11.1867 -4.2760 H 0 0 0 0 0 0 -0.9564 -6.1620 1.4831 H 0 0 0 0 0 0 0.7950 -4.7701 0.4516 H 0 0 0 0 0 0 0.2061 -2.7011 -0.7606 H 0 0 0 0 0 0 -3.9768 -3.4175 0.0763 H 0 0 0 0 0 0 -1.4739 -1.3995 -1.7761 H 0 0 0 0 0 0 -4.1770 0.8902 -1.8857 H 0 0 0 0 0 0 -2.4166 0.9699 -1.7827 H 0 0 0 0 0 0 -3.1936 -0.0126 -3.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03519219 > 2_R_15_4_1_3 > -11.3812 > 0.000115502 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC03519219-3884 $$$$ ZINC03519225 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4535 1.1977 0.8152 C 0 0 0 0 0 0 -2.7354 -0.2683 0.5160 C 0 0 0 0 0 0 -3.6597 -0.5607 -0.2371 O 0 0 0 0 0 0 -1.9400 -1.1571 1.1351 N 0 0 0 0 0 0 -1.9559 -2.5752 1.0471 C 0 0 0 0 0 0 -1.4179 -3.3002 2.1304 C 0 0 0 0 0 0 -1.3840 -4.7062 2.0992 C 0 0 0 0 0 0 -1.8793 -5.3997 0.9794 C 0 0 0 0 0 0 -2.4118 -4.6904 -0.1234 C 0 0 0 0 0 0 -2.4380 -3.2779 -0.0831 C 0 0 0 0 0 0 -2.9388 -5.3921 -1.3273 C 0 0 0 0 0 0 -3.2419 -4.8243 -2.3762 O 0 0 0 0 0 0 -3.0639 -6.7164 -1.1427 O 0 0 0 0 0 0 -3.5409 -7.5328 -2.2080 C 0 0 0 0 0 0 -3.7259 -8.9676 -1.7110 C 0 0 0 0 0 0 -3.6469 -9.8962 -2.5112 O 0 0 0 0 0 0 -3.9742 -9.1082 -0.3974 N 0 0 0 0 0 0 -4.1831 -10.2751 0.3875 C 0 0 0 0 0 0 -4.3994 -11.5652 -0.1572 C 0 0 0 0 0 0 -4.6084 -12.6702 0.6906 C 0 0 0 0 0 0 -4.6090 -12.5006 2.0874 C 0 0 0 0 0 0 -4.4031 -11.2214 2.6360 C 0 0 0 0 0 0 -4.1934 -10.1134 1.7925 C 0 0 0 0 0 0 -3.8969 -8.2285 2.6600 I 0 0 0 0 0 0 -3.1229 1.8367 0.2383 H 0 0 0 0 0 0 -2.6099 1.4101 1.8726 H 0 0 0 0 0 0 -1.4281 1.4540 0.5490 H 0 0 0 0 0 0 -1.2837 -0.7674 1.7914 H 0 0 0 0 0 0 -1.0342 -2.7860 2.9994 H 0 0 0 0 0 0 -0.9762 -5.2552 2.9358 H 0 0 0 0 0 0 -1.8339 -6.4790 0.9767 H 0 0 0 0 0 0 -2.8323 -2.7415 -0.9351 H 0 0 0 0 0 0 -4.5002 -7.1696 -2.5815 H 0 0 0 0 0 0 -2.8326 -7.5232 -3.0385 H 0 0 0 0 0 0 -3.9512 -8.2394 0.1174 H 0 0 0 0 0 0 -4.4156 -11.7371 -1.2225 H 0 0 0 0 0 0 -4.7705 -13.6500 0.2644 H 0 0 0 0 0 0 -4.7701 -13.3497 2.7362 H 0 0 0 0 0 0 -4.4067 -11.0874 3.7078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03519225 > -17.0827 > 0.000127135 > 1 > ZINC03519225-3885 $$$$ ZINC03519256 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -10.6088 11.9776 0.0833 C 0 0 0 0 0 0 -9.7430 11.3241 1.0001 O 0 0 0 0 0 0 -8.9956 10.2605 0.5431 C 0 0 0 0 0 0 -9.0329 9.7734 -0.7845 C 0 0 0 0 0 0 -8.2337 8.6798 -1.1640 C 0 0 0 0 0 0 -7.3835 8.0546 -0.2224 C 0 0 0 0 0 0 -7.3362 8.5303 1.1062 C 0 0 0 0 0 0 -8.1466 9.6326 1.4747 C 0 0 0 0 0 0 -6.4849 7.8749 1.9756 O 0 0 0 0 0 0 -6.4159 8.3308 3.3188 C 0 0 0 0 0 0 -6.5427 6.9480 -0.5119 N 0 0 0 0 0 0 -6.3457 6.2611 -1.6491 C 0 0 0 0 0 0 -6.9088 6.4986 -2.7143 O 0 0 0 0 0 0 -5.3457 5.1063 -1.5900 C 0 0 0 0 0 0 -4.5664 4.8397 0.0393 S 0 0 0 0 0 0 -3.5510 3.4719 -0.3888 C 0 0 0 0 0 0 -3.4259 2.8542 -1.5645 N 0 0 0 0 0 0 -2.5057 1.8520 -1.3590 N 0 0 0 0 0 0 -2.1453 1.9411 -0.0744 C 0 0 0 0 0 0 -2.7735 2.9469 0.5895 O 0 0 0 0 0 0 -1.1989 1.1344 0.6971 C 0 0 0 0 0 0 -0.8280 1.2244 2.0147 C 0 0 0 0 0 0 0.1035 0.2359 2.2877 N 0 0 0 0 0 0 0.5282 0.0977 3.1934 H 0 0 0 0 0 0 0.3581 -0.5157 1.1585 C 0 0 0 0 0 0 -0.4595 0.0338 0.1236 C 0 0 0 0 0 0 -0.3704 -0.5811 -1.1510 C 0 0 0 0 0 0 0.4836 -1.6794 -1.3810 C 0 0 0 0 0 0 1.2753 -2.1953 -0.3384 C 0 0 0 0 0 0 1.2124 -1.6102 0.9390 C 0 0 0 0 0 0 -10.0536 12.4114 -0.7495 H 0 0 0 0 0 0 -11.3679 11.2962 -0.3034 H 0 0 0 0 0 0 -11.1255 12.7905 0.5933 H 0 0 0 0 0 0 -9.6662 10.2193 -1.5357 H 0 0 0 0 0 0 -8.2944 8.3423 -2.1867 H 0 0 0 0 0 0 -8.1385 10.0250 2.4792 H 0 0 0 0 0 0 -5.7060 7.7154 3.8714 H 0 0 0 0 0 0 -6.0676 9.3633 3.3723 H 0 0 0 0 0 0 -7.3820 8.2479 3.8185 H 0 0 0 0 0 0 -6.0009 6.6262 0.2798 H 0 0 0 0 0 0 -4.5682 5.2921 -2.3318 H 0 0 0 0 0 0 -5.8617 4.1944 -1.8928 H 0 0 0 0 0 0 -1.1633 1.9218 2.7704 H 0 0 0 0 0 0 -0.9689 -0.2021 -1.9668 H 0 0 0 0 0 0 0.5298 -2.1272 -2.3644 H 0 0 0 0 0 0 1.9284 -3.0377 -0.5205 H 0 0 0 0 0 0 1.8179 -2.0029 1.7414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03519256 > -10.053 > 8.87524e-05 > 1 > ZINC03519256-3886 $$$$ ZINC03519341 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1844 5.1498 1.9095 C 0 0 0 0 0 0 -0.0349 3.7287 1.4178 C 0 0 0 0 0 0 -1.3479 3.2122 1.3825 C 0 0 0 0 0 0 -1.5850 1.9000 0.9340 C 0 0 0 0 0 0 -0.5112 1.0973 0.5128 C 0 0 0 0 0 0 0.8010 1.6041 0.5447 C 0 0 0 0 0 0 1.0550 2.9196 1.0071 C 0 0 0 0 0 0 2.3606 3.4879 1.0342 N 0 0 0 0 0 0 3.5517 2.8702 1.0998 C 0 0 0 0 0 0 3.6980 1.6514 1.1787 O 0 0 0 0 0 0 4.7749 3.7910 1.1040 C 0 0 0 0 0 0 5.9945 3.0321 0.8210 N 0 0 0 0 0 0 6.5271 2.8969 -0.3941 C 0 0 0 0 0 0 6.0889 3.4152 -1.4216 O 0 0 0 0 0 0 7.8304 2.0845 -0.2896 C 0 0 2 0 0 0 7.9220 2.1123 1.1642 N 0 0 0 0 0 0 6.8339 2.5958 1.7616 C 0 0 0 0 0 0 6.6829 2.6798 2.9768 O 0 0 0 0 0 0 9.0771 2.8278 -0.8241 C 0 0 0 0 0 0 7.6739 0.6402 -0.8521 C 0 0 0 0 0 0 7.7310 -0.4500 0.0606 C 0 0 0 0 0 0 7.6169 -1.7833 -0.3615 C 0 0 0 0 0 0 7.4470 -2.0727 -1.7198 C 0 0 0 0 0 0 7.3863 -1.0273 -2.6572 C 0 0 0 0 0 0 7.4947 0.3336 -2.2438 C 0 0 0 0 0 0 7.4128 1.3217 -3.2598 C 0 0 0 0 0 0 7.2383 0.9804 -4.6141 C 0 0 0 0 0 0 7.1397 -0.3660 -4.9960 C 0 0 0 0 0 0 7.2129 -1.3676 -4.0153 C 0 0 0 0 0 0 -0.7442 -0.1605 0.0698 F 0 0 0 0 0 0 0.5878 5.7729 1.1111 H 0 0 0 0 0 0 -0.7488 5.6024 2.2462 H 0 0 0 0 0 0 0.8788 5.1606 2.7504 H 0 0 0 0 0 0 -2.1841 3.8184 1.6993 H 0 0 0 0 0 0 -2.5897 1.5050 0.9065 H 0 0 0 0 0 0 1.5973 0.9627 0.1985 H 0 0 0 0 0 0 2.3920 4.4933 1.0576 H 0 0 0 0 0 0 4.6398 4.5844 0.3672 H 0 0 0 0 0 0 4.8416 4.2796 2.0775 H 0 0 0 0 0 0 8.6956 1.7242 1.6771 H 0 0 0 0 0 0 9.1238 3.8489 -0.4433 H 0 0 0 0 0 0 9.9903 2.3206 -0.5123 H 0 0 0 0 0 0 9.1193 2.8990 -1.9070 H 0 0 0 0 0 0 7.8585 -0.3022 1.1214 H 0 0 0 0 0 0 7.6581 -2.5860 0.3605 H 0 0 0 0 0 0 7.3593 -3.1015 -2.0375 H 0 0 0 0 0 0 7.4657 2.3731 -3.0480 H 0 0 0 0 0 0 7.1740 1.7590 -5.3603 H 0 0 0 0 0 0 7.0029 -0.6296 -6.0347 H 0 0 0 0 0 0 7.1313 -2.4031 -4.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03519341 > 15_S_16_13_20_19 > -22.5373 > 0.00011395 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03519341-3887 $$$$ ZINC03519915 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.3011 -13.9049 2.5320 C 0 0 0 0 0 0 -4.2062 -12.6908 1.6266 C 0 0 0 0 0 0 -4.3663 -11.3983 2.1661 C 0 0 0 0 0 0 -4.2806 -10.2657 1.3346 C 0 0 0 0 0 0 -4.0409 -10.4067 -0.0485 C 0 0 0 0 0 0 -3.8719 -11.7063 -0.5856 C 0 0 0 0 0 0 -3.9559 -12.8414 0.2444 C 0 0 0 0 0 0 -3.7433 -14.4097 -0.4492 Cl 0 0 0 0 0 0 -3.9559 -9.2114 -0.8150 N 0 0 0 0 0 0 -3.9796 -9.0323 -2.1486 C 0 0 0 0 0 0 -4.1065 -9.9356 -2.9709 O 0 0 0 0 0 0 -3.8689 -7.5865 -2.6377 C 0 0 0 0 0 0 -3.2432 -6.7878 -1.6375 O 0 0 0 0 0 0 -3.1350 -5.4617 -1.8200 C 0 0 0 0 0 0 -3.5792 -4.8764 -2.8069 O 0 0 0 0 0 0 -2.4360 -4.7818 -0.6933 C 0 0 0 0 0 0 -1.7635 -5.5107 0.3170 C 0 0 0 0 0 0 -1.1014 -4.8353 1.3594 C 0 0 0 0 0 0 -1.1098 -3.4293 1.4076 C 0 0 0 0 0 0 -1.7882 -2.6859 0.4200 C 0 0 0 0 0 0 -2.4369 -3.3697 -0.6358 C 0 0 0 0 0 0 -1.7416 -1.2692 0.5158 N 0 0 0 0 0 0 -2.6192 -0.3691 0.0411 C 0 0 0 0 0 0 -3.6592 -0.6497 -0.5479 O 0 0 0 0 0 0 -2.2783 1.0924 0.2972 C 0 0 0 0 0 0 -3.3671 -14.4672 2.5105 H 0 0 0 0 0 0 -4.5022 -13.6217 3.5652 H 0 0 0 0 0 0 -5.1046 -14.5628 2.1992 H 0 0 0 0 0 0 -4.5565 -11.2685 3.2217 H 0 0 0 0 0 0 -4.4082 -9.2863 1.7731 H 0 0 0 0 0 0 -3.6688 -11.8648 -1.6335 H 0 0 0 0 0 0 -3.8873 -8.3492 -0.2959 H 0 0 0 0 0 0 -4.8720 -7.2188 -2.8617 H 0 0 0 0 0 0 -3.2884 -7.5602 -3.5617 H 0 0 0 0 0 0 -1.7334 -6.5905 0.2973 H 0 0 0 0 0 0 -0.5827 -5.3971 2.1228 H 0 0 0 0 0 0 -0.5969 -2.9290 2.2161 H 0 0 0 0 0 0 -2.9406 -2.8175 -1.4174 H 0 0 0 0 0 0 -0.9827 -0.8912 1.0586 H 0 0 0 0 0 0 -2.2591 1.2999 1.3669 H 0 0 0 0 0 0 -1.3074 1.3415 -0.1307 H 0 0 0 0 0 0 -3.0263 1.7408 -0.1605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03519915 > -11.7549 > 0.000108349 > 1 > ZINC03519915-3888 $$$$ ZINC03519918 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.2373 0.9244 0.5769 C 0 0 0 0 0 0 -2.5900 -0.5161 0.2328 C 0 0 0 0 0 0 -3.6349 -0.7530 -0.3665 O 0 0 0 0 0 0 -1.7154 -1.4499 0.6437 N 0 0 0 0 0 0 -1.7738 -2.8572 0.4592 C 0 0 0 0 0 0 -1.1018 -3.6674 1.3975 C 0 0 0 0 0 0 -1.1052 -5.0676 1.2602 C 0 0 0 0 0 0 -1.7724 -5.6698 0.1770 C 0 0 0 0 0 0 -2.4378 -4.8726 -0.7852 C 0 0 0 0 0 0 -2.4269 -3.4671 -0.6383 C 0 0 0 0 0 0 -3.1411 -5.4736 -1.9531 C 0 0 0 0 0 0 -3.5720 -4.8242 -2.9051 O 0 0 0 0 0 0 -3.2708 -6.8063 -1.8494 O 0 0 0 0 0 0 -3.9019 -7.5353 -2.8983 C 0 0 0 0 0 0 -4.0521 -9.0017 -2.4879 C 0 0 0 0 0 0 -4.1782 -9.8593 -3.3577 O 0 0 0 0 0 0 -4.0612 -9.2510 -1.1654 N 0 0 0 0 0 0 -4.1882 -10.4845 -0.4691 C 0 0 0 0 0 0 -4.4918 -10.4194 0.9060 C 0 0 0 0 0 0 -4.6205 -11.5951 1.6698 C 0 0 0 0 0 0 -4.4389 -12.8669 1.0726 C 0 0 0 0 0 0 -4.1232 -12.9299 -0.3029 C 0 0 0 0 0 0 -3.9967 -11.7531 -1.0661 C 0 0 0 0 0 0 -3.8803 -14.4584 -1.0707 Cl 0 0 0 0 0 0 -4.5478 -14.0583 1.7594 O 0 0 0 0 0 0 -4.8912 -14.0187 3.1362 C 0 0 0 0 0 0 -2.9844 1.6047 0.1667 H 0 0 0 0 0 0 -2.2082 1.0644 1.6573 H 0 0 0 0 0 0 -1.2681 1.1936 0.1573 H 0 0 0 0 0 0 -0.9506 -1.1122 1.2046 H 0 0 0 0 0 0 -0.5851 -3.2236 2.2360 H 0 0 0 0 0 0 -0.5913 -5.6809 1.9863 H 0 0 0 0 0 0 -1.7511 -6.7464 0.0883 H 0 0 0 0 0 0 -2.9251 -2.8619 -1.3833 H 0 0 0 0 0 0 -4.8936 -7.1332 -3.1142 H 0 0 0 0 0 0 -3.3089 -7.4731 -3.8126 H 0 0 0 0 0 0 -3.9906 -8.4185 -0.5997 H 0 0 0 0 0 0 -4.6369 -9.4647 1.3909 H 0 0 0 0 0 0 -4.8594 -11.4935 2.7169 H 0 0 0 0 0 0 -3.7434 -11.8564 -2.1100 H 0 0 0 0 0 0 -4.1371 -13.4897 3.7204 H 0 0 0 0 0 0 -5.8648 -13.5520 3.2917 H 0 0 0 0 0 0 -4.9497 -15.0371 3.5203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03519918 > -5.90879 > 7.57588e-05 > 1 > ZINC03519918-3889 $$$$ ZINC03519919 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0617 1.1500 0.1215 C 0 0 0 0 0 0 -2.4615 -0.3063 -0.0715 C 0 0 0 0 0 0 -3.5374 -0.5694 -0.6010 O 0 0 0 0 0 0 -1.5897 -1.2206 0.3864 N 0 0 0 0 0 0 -1.6858 -2.6373 0.3382 C 0 0 0 0 0 0 -0.9780 -3.3724 1.3113 C 0 0 0 0 0 0 -1.0156 -4.7788 1.3075 C 0 0 0 0 0 0 -1.7538 -5.4633 0.3238 C 0 0 0 0 0 0 -2.4573 -4.7436 -0.6718 C 0 0 0 0 0 0 -2.4114 -3.3312 -0.6594 C 0 0 0 0 0 0 -3.2375 -5.4339 -1.7373 C 0 0 0 0 0 0 -3.7180 -4.8642 -2.7163 O 0 0 0 0 0 0 -3.3747 -6.7501 -1.5083 O 0 0 0 0 0 0 -4.0799 -7.5572 -2.4472 C 0 0 0 0 0 0 -4.2008 -8.9858 -1.9120 C 0 0 0 0 0 0 -4.4024 -9.9058 -2.7005 O 0 0 0 0 0 0 -4.0964 -9.1296 -0.5778 N 0 0 0 0 0 0 -4.1653 -10.2967 0.2305 C 0 0 0 0 0 0 -4.2668 -10.1047 1.6257 C 0 0 0 0 0 0 -4.3280 -11.2087 2.4979 C 0 0 0 0 0 0 -4.2824 -12.5171 1.9832 C 0 0 0 0 0 0 -4.1732 -12.7199 0.5955 C 0 0 0 0 0 0 -4.1120 -11.6176 -0.2792 C 0 0 0 0 0 0 -4.3721 -14.1552 3.2786 I 0 0 0 0 0 0 -2.8119 1.8092 -0.3169 H 0 0 0 0 0 0 -1.9799 1.3878 1.1819 H 0 0 0 0 0 0 -1.1072 1.3542 -0.3633 H 0 0 0 0 0 0 -0.7926 -0.8519 0.8787 H 0 0 0 0 0 0 -0.4067 -2.8650 2.0750 H 0 0 0 0 0 0 -0.4738 -5.3339 2.0597 H 0 0 0 0 0 0 -1.7583 -6.5436 0.3371 H 0 0 0 0 0 0 -2.9394 -2.7868 -1.4303 H 0 0 0 0 0 0 -5.0840 -7.1666 -2.6226 H 0 0 0 0 0 0 -3.5546 -7.5724 -3.4040 H 0 0 0 0 0 0 -3.9648 -8.2558 -0.0915 H 0 0 0 0 0 0 -4.3045 -9.1089 2.0426 H 0 0 0 0 0 0 -4.4104 -11.0542 3.5637 H 0 0 0 0 0 0 -4.1343 -13.7240 0.1995 H 0 0 0 0 0 0 -4.0185 -11.8168 -1.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03519919 > -14.9823 > 9.12209e-05 > 1 > ZINC03519919-3890 $$$$ ZINC03519922 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.9982 -0.2046 -1.4007 C 0 0 0 0 0 0 1.6613 0.0800 -0.7471 C 0 0 0 0 0 0 1.5852 0.2993 0.6424 C 0 0 0 0 0 0 0.3447 0.5667 1.2530 C 0 0 0 0 0 0 -0.8396 0.6138 0.4776 C 0 0 0 0 0 0 -0.7550 0.4033 -0.9178 C 0 0 0 0 0 0 0.4874 0.1365 -1.5246 C 0 0 0 0 0 0 -2.1757 0.4689 -1.9027 Cl 0 0 0 0 0 0 -2.1280 0.8881 1.0129 N 0 0 0 0 0 0 -2.5617 0.9079 2.2846 C 0 0 0 0 0 0 -1.8528 0.6972 3.2654 O 0 0 0 0 0 0 -4.0456 1.2229 2.4886 C 0 0 0 0 0 0 -4.7592 1.0004 1.2753 O 0 0 0 0 0 0 -6.0723 1.2777 1.2193 C 0 0 0 0 0 0 -6.7069 1.7339 2.1700 O 0 0 0 0 0 0 -6.6683 0.9835 -0.1146 C 0 0 0 0 0 0 -5.9392 0.3156 -1.1275 C 0 0 0 0 0 0 -6.5351 0.0465 -2.3734 C 0 0 0 0 0 0 -7.8614 0.4441 -2.6222 C 0 0 0 0 0 0 -8.6006 1.1230 -1.6317 C 0 0 0 0 0 0 -8.0007 1.3773 -0.3750 C 0 0 0 0 0 0 -9.9410 1.4774 -1.9433 N 0 0 0 0 0 0 -10.6987 2.4520 -1.4122 C 0 0 0 0 0 0 -10.3218 3.2436 -0.5530 O 0 0 0 0 0 0 -12.1138 2.5676 -1.9618 C 0 0 0 0 0 0 2.8741 -0.8072 -2.3010 H 0 0 0 0 0 0 3.4889 0.7290 -1.6772 H 0 0 0 0 0 0 3.6550 -0.7490 -0.7213 H 0 0 0 0 0 0 2.4785 0.2665 1.2502 H 0 0 0 0 0 0 0.3322 0.7382 2.3185 H 0 0 0 0 0 0 0.5324 -0.0232 -2.5919 H 0 0 0 0 0 0 -2.8567 1.0286 0.3269 H 0 0 0 0 0 0 -4.4416 0.5888 3.2841 H 0 0 0 0 0 0 -4.1399 2.2617 2.8101 H 0 0 0 0 0 0 -4.9221 -0.0072 -0.9611 H 0 0 0 0 0 0 -5.9723 -0.4670 -3.1396 H 0 0 0 0 0 0 -8.3004 0.2295 -3.5856 H 0 0 0 0 0 0 -8.5569 1.8749 0.4072 H 0 0 0 0 0 0 -10.3623 0.9667 -2.7015 H 0 0 0 0 0 0 -12.0938 2.8119 -3.0237 H 0 0 0 0 0 0 -12.6579 1.6337 -1.8220 H 0 0 0 0 0 0 -12.6576 3.3573 -1.4423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03519922 > -18.0948 > 0.000151545 > 1 > ZINC03519922-3891 $$$$ ZINC03519936 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.7371 -2.2174 0.2706 C 0 0 0 0 0 0 1.3218 -0.7559 0.2540 C 0 0 0 0 0 0 -0.0464 -0.4490 0.1022 C 0 0 0 0 0 0 -0.4790 0.8877 0.0948 C 0 0 0 0 0 0 0.4538 1.9274 0.2438 C 0 0 0 0 0 0 1.8275 1.6406 0.3893 C 0 0 0 0 0 0 2.2710 0.2919 0.3899 C 0 0 0 0 0 0 3.7577 -0.0200 0.5399 C 0 0 0 0 0 0 2.7132 2.6399 0.5642 N 0 0 0 0 0 0 2.8560 3.9133 0.0266 C 0 0 0 0 0 0 1.9885 4.4980 -0.8064 N 0 0 0 0 0 0 2.3955 5.7723 -1.1732 N 0 0 0 0 0 0 3.5524 6.1159 -0.5965 C 0 0 0 0 0 0 4.2631 4.8812 0.4321 S 0 0 0 0 0 0 4.3425 7.6728 -0.8100 S 0 0 0 0 0 0 2.8982 8.7659 -0.5975 C 0 0 0 0 0 0 2.5418 8.8572 0.8188 N 0 0 0 0 0 0 3.0193 9.8280 1.6312 C 0 0 0 0 0 0 3.7700 10.7274 1.2509 O 0 0 0 0 0 0 2.5761 9.7480 3.0588 C 0 0 0 0 0 0 3.0309 10.6727 4.0245 C 0 0 0 0 0 0 2.5942 10.5689 5.3603 C 0 0 0 0 0 0 1.7034 9.5428 5.7327 C 0 0 0 0 0 0 1.2482 8.6198 4.7706 C 0 0 0 0 0 0 1.6849 8.7228 3.4344 C 0 0 0 0 0 0 1.2196 7.7913 2.4797 N 0 0 0 0 0 0 1.6187 7.8735 1.2909 N 0 0 0 0 0 0 2.3132 -2.4596 -0.6227 H 0 0 0 0 0 0 2.3424 -2.4366 1.1504 H 0 0 0 0 0 0 0.8698 -2.8777 0.2961 H 0 0 0 0 0 0 -0.7759 -1.2386 -0.0075 H 0 0 0 0 0 0 -1.5278 1.1182 -0.0189 H 0 0 0 0 0 0 0.1007 2.9481 0.2509 H 0 0 0 0 0 0 4.0216 -1.0059 0.1619 H 0 0 0 0 0 0 4.3655 0.6901 -0.0209 H 0 0 0 0 0 0 4.0452 0.0298 1.5900 H 0 0 0 0 0 0 3.5423 2.3337 1.0453 H 0 0 0 0 0 0 3.1456 9.7491 -1.0010 H 0 0 0 0 0 0 2.0529 8.4073 -1.1858 H 0 0 0 0 0 0 3.7145 11.4608 3.7401 H 0 0 0 0 0 0 2.9429 11.2772 6.0982 H 0 0 0 0 0 0 1.3685 9.4642 6.7569 H 0 0 0 0 0 0 0.5643 7.8343 5.0589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03519936 > 5.18425 > 6.35401e-05 > 1 > ZINC03519936-3892 $$$$ ZINC03519943 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.4088 -5.8637 0.0208 C 0 0 0 0 0 0 4.7255 -4.5086 0.0551 C 0 0 0 0 0 0 3.9668 -4.0880 -1.0565 C 0 0 0 0 0 0 3.3225 -2.8372 -1.0495 C 0 0 0 0 0 0 3.4248 -1.9910 0.0739 C 0 0 0 0 0 0 4.1894 -2.4081 1.1829 C 0 0 0 0 0 0 4.8384 -3.6615 1.1830 C 0 0 0 0 0 0 5.6480 -4.0822 2.3968 C 0 0 0 0 0 0 2.8320 -0.7828 0.1077 N 0 0 0 0 0 0 1.6456 -0.2688 -0.4029 C 0 0 0 0 0 0 0.7955 -0.9336 -1.1928 N 0 0 0 0 0 0 -0.3040 -0.1634 -1.5420 N 0 0 0 0 0 0 -0.2606 1.0540 -0.9895 C 0 0 0 0 0 0 1.1625 1.3724 -0.0093 S 0 0 0 0 0 0 -1.5089 2.2774 -1.1872 S 0 0 0 0 0 0 -2.9829 1.2398 -0.9099 C 0 0 0 0 0 0 -3.1362 0.9566 0.5175 N 0 0 0 0 0 0 -3.8918 1.7230 1.3373 C 0 0 0 0 0 0 -4.5313 2.7043 0.9562 O 0 0 0 0 0 0 -3.9084 1.3049 2.7747 C 0 0 0 0 0 0 -4.6225 2.0386 3.7474 C 0 0 0 0 0 0 -4.6176 1.6173 5.0921 C 0 0 0 0 0 0 -3.9008 0.4637 5.4665 C 0 0 0 0 0 0 -3.1882 -0.2699 4.4974 C 0 0 0 0 0 0 -3.1923 0.1513 3.1523 C 0 0 0 0 0 0 -2.4743 -0.5942 2.1907 N 0 0 0 0 0 0 -2.4659 -0.2124 0.9935 N 0 0 0 0 0 0 6.4878 -5.7504 0.1256 H 0 0 0 0 0 0 5.0444 -6.4956 0.8309 H 0 0 0 0 0 0 5.2172 -6.3825 -0.9188 H 0 0 0 0 0 0 3.8725 -4.7212 -1.9264 H 0 0 0 0 0 0 2.7545 -2.5372 -1.9177 H 0 0 0 0 0 0 4.2775 -1.7680 2.0482 H 0 0 0 0 0 0 6.6882 -4.2556 2.1202 H 0 0 0 0 0 0 5.6320 -3.3173 3.1734 H 0 0 0 0 0 0 5.2447 -5.0003 2.8244 H 0 0 0 0 0 0 3.2551 -0.1594 0.7759 H 0 0 0 0 0 0 -3.8557 1.7673 -1.2982 H 0 0 0 0 0 0 -2.9165 0.3138 -1.4821 H 0 0 0 0 0 0 -5.1734 2.9241 3.4614 H 0 0 0 0 0 0 -5.1647 2.1797 5.8354 H 0 0 0 0 0 0 -3.8982 0.1407 6.4975 H 0 0 0 0 0 0 -2.6402 -1.1550 4.7872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03519943 > 8.36171 > 8.31936e-05 > 1 > ZINC03519943-3893 $$$$ ZINC03519979 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0246 -3.3604 -1.2685 C 0 0 0 0 0 0 -3.9558 -2.5052 -1.6456 O 0 0 0 0 0 0 -3.2895 -1.8162 -0.6557 C 0 0 0 0 0 0 -3.6010 -1.9042 0.7216 C 0 0 0 0 0 0 -2.8676 -1.1641 1.6674 C 0 0 0 0 0 0 -1.8072 -0.3202 1.2580 C 0 0 0 0 0 0 -1.4920 -0.2286 -0.1154 C 0 0 0 0 0 0 -2.2344 -0.9762 -1.0612 C 0 0 0 0 0 0 -0.4156 0.6395 -0.4419 N 0 0 0 0 0 0 0.1376 0.9566 -1.6238 C 0 0 0 0 0 0 -0.2269 0.5107 -2.7079 O 0 0 0 0 0 0 1.3032 1.9454 -1.5931 C 0 0 0 0 0 0 1.7649 2.5469 0.0677 S 0 0 0 0 0 0 3.0860 3.6030 -0.4059 C 0 0 0 0 0 0 3.5658 3.8533 -1.6252 N 0 0 0 0 0 0 4.5956 4.7471 -1.4405 N 0 0 0 0 0 0 4.6591 4.9683 -0.1234 C 0 0 0 0 0 0 3.7291 4.2722 0.5820 O 0 0 0 0 0 0 5.5602 5.8276 0.6456 C 0 0 0 0 0 0 5.6268 6.0558 1.9965 C 0 0 0 0 0 0 6.6510 6.9535 2.2505 N 0 0 0 0 0 0 6.8976 7.2794 3.1740 H 0 0 0 0 0 0 7.2705 7.3276 1.0754 C 0 0 0 0 0 0 6.5961 6.6246 0.0302 C 0 0 0 0 0 0 7.0611 6.8496 -1.2903 C 0 0 0 0 0 0 8.1355 7.7239 -1.5541 C 0 0 0 0 0 0 8.7772 8.4003 -0.5001 C 0 0 0 0 0 0 8.3424 8.2011 0.8225 C 0 0 0 0 0 0 -1.0447 0.4349 2.1280 O 0 0 0 0 0 0 -1.3378 0.3637 3.5156 C 0 0 0 0 0 0 -5.8266 -2.8048 -0.7808 H 0 0 0 0 0 0 -5.4426 -3.8271 -2.1604 H 0 0 0 0 0 0 -4.6825 -4.1586 -0.6085 H 0 0 0 0 0 0 -4.4004 -2.5341 1.0799 H 0 0 0 0 0 0 -3.1418 -1.2637 2.7057 H 0 0 0 0 0 0 -2.0162 -0.9261 -2.1164 H 0 0 0 0 0 0 0.0023 1.0946 0.3590 H 0 0 0 0 0 0 2.1679 1.4651 -2.0525 H 0 0 0 0 0 0 1.0421 2.7973 -2.2220 H 0 0 0 0 0 0 5.0172 5.6414 2.7880 H 0 0 0 0 0 0 6.5838 6.3412 -2.1156 H 0 0 0 0 0 0 8.4676 7.8750 -2.5722 H 0 0 0 0 0 0 9.6006 9.0696 -0.7082 H 0 0 0 0 0 0 8.8319 8.7180 1.6336 H 0 0 0 0 0 0 -0.6525 1.0122 4.0613 H 0 0 0 0 0 0 -2.3522 0.7047 3.7270 H 0 0 0 0 0 0 -1.2081 -0.6492 3.8993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03519979 > -8.14917 > 0.000120031 > 1 > ZINC03519979-3894 $$$$ ZINC03519997 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1230 0.7128 0.7410 C 0 0 0 0 0 0 2.3549 1.3906 -0.2415 O 0 0 0 0 0 0 1.0589 1.7481 0.0678 C 0 0 0 0 0 0 0.4403 1.4565 1.3078 C 0 0 0 0 0 0 -0.8860 1.8496 1.5597 C 0 0 0 0 0 0 -1.6208 2.5494 0.5768 C 0 0 0 0 0 0 -1.0086 2.8310 -0.6620 C 0 0 0 0 0 0 0.3284 2.4393 -0.9253 C 0 0 0 0 0 0 0.9789 2.6929 -2.1161 O 0 0 0 0 0 0 0.2897 3.4079 -3.1297 C 0 0 0 0 0 0 -2.9699 2.9677 0.7466 N 0 0 0 0 0 0 -3.7071 3.0837 1.8656 C 0 0 0 0 0 0 -3.3010 2.8332 2.9968 O 0 0 0 0 0 0 -5.1448 3.5727 1.6916 C 0 0 0 0 0 0 -5.5799 4.0932 -0.0037 S 0 0 0 0 0 0 -7.2486 4.5544 0.2970 C 0 0 0 0 0 0 -7.9439 4.4945 1.4335 N 0 0 0 0 0 0 -9.1969 4.9719 1.1249 N 0 0 0 0 0 0 -9.1627 5.2835 -0.1750 C 0 0 0 0 0 0 -7.9562 5.0403 -0.7520 O 0 0 0 0 0 0 -10.2074 5.8323 -1.0405 C 0 0 0 0 0 0 -10.1745 6.1527 -2.3739 C 0 0 0 0 0 0 -11.4151 6.6423 -2.7490 N 0 0 0 0 0 0 -11.6407 6.9469 -3.6851 H 0 0 0 0 0 0 -12.2787 6.6512 -1.6725 C 0 0 0 0 0 0 -11.5365 6.1390 -0.5643 C 0 0 0 0 0 0 -12.2220 6.0509 0.6738 C 0 0 0 0 0 0 -13.5685 6.4499 0.8003 C 0 0 0 0 0 0 -14.2696 6.9501 -0.3124 C 0 0 0 0 0 0 -13.6211 7.0515 -1.5563 C 0 0 0 0 0 0 4.1187 0.5152 0.3443 H 0 0 0 0 0 0 3.2414 1.3167 1.6416 H 0 0 0 0 0 0 2.6768 -0.2474 1.0034 H 0 0 0 0 0 0 0.9618 0.9266 2.0890 H 0 0 0 0 0 0 -1.3175 1.5940 2.5157 H 0 0 0 0 0 0 -1.5814 3.3585 -1.4077 H 0 0 0 0 0 0 0.9471 3.5319 -3.9902 H 0 0 0 0 0 0 -0.5955 2.8674 -3.4673 H 0 0 0 0 0 0 0.0012 4.4035 -2.7900 H 0 0 0 0 0 0 -3.4533 3.2722 -0.0861 H 0 0 0 0 0 0 -5.8163 2.7726 2.0055 H 0 0 0 0 0 0 -5.3060 4.4081 2.3741 H 0 0 0 0 0 0 -9.3564 6.0654 -3.0758 H 0 0 0 0 0 0 -11.7043 5.6700 1.5422 H 0 0 0 0 0 0 -14.0646 6.3708 1.7581 H 0 0 0 0 0 0 -15.3021 7.2547 -0.2097 H 0 0 0 0 0 0 -14.1554 7.4347 -2.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03519997 > 2.21191 > 0.000131847 > 1 > ZINC03519997-3895 $$$$ ZINC03520004 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7707 2.1140 -6.8800 C 0 0 0 0 0 0 -4.4511 1.5760 -5.6057 O 0 0 0 0 0 0 -3.2682 1.9573 -5.0086 C 0 0 0 0 0 0 -2.9774 1.3802 -3.7569 C 0 0 0 0 0 0 -1.7886 1.7053 -3.0625 C 0 0 0 0 0 0 -0.8979 2.6353 -3.6355 C 0 0 0 0 0 0 -1.1619 3.2267 -4.8854 C 0 0 0 0 0 0 -2.3526 2.8811 -5.5713 C 0 0 0 0 0 0 -0.2222 4.1183 -5.3573 O 0 0 0 0 0 0 -0.4447 4.7266 -6.6212 C 0 0 0 0 0 0 -1.4414 1.1737 -1.7889 N 0 0 0 0 0 0 -1.9181 0.0952 -1.1423 C 0 0 0 0 0 0 -2.7820 -0.6566 -1.5843 O 0 0 0 0 0 0 -1.3186 -0.2015 0.2321 C 0 0 0 0 0 0 0.0891 0.8615 0.7029 S 0 0 0 0 0 0 0.4181 0.1584 2.2791 C 0 0 0 0 0 0 -0.2193 -0.8309 2.9067 N 0 0 0 0 0 0 0.4358 -0.9895 4.1063 N 0 0 0 0 0 0 1.4190 -0.0833 4.1116 C 0 0 0 0 0 0 1.4567 0.6721 2.9822 O 0 0 0 0 0 0 2.4307 0.2040 5.1292 C 0 0 0 0 0 0 3.4406 1.1323 5.1359 C 0 0 0 0 0 0 4.1424 1.0241 6.3255 N 0 0 0 0 0 0 4.9345 1.6023 6.5662 H 0 0 0 0 0 0 3.6067 0.0274 7.1156 C 0 0 0 0 0 0 2.5102 -0.5168 6.3787 C 0 0 0 0 0 0 1.7913 -1.5722 6.9950 C 0 0 0 0 0 0 2.1444 -2.0573 8.2711 C 0 0 0 0 0 0 3.2306 -1.4979 8.9691 C 0 0 0 0 0 0 3.9663 -0.4494 8.3882 C 0 0 0 0 0 0 -4.0191 1.8490 -7.6248 H 0 0 0 0 0 0 -5.7236 1.7035 -7.2140 H 0 0 0 0 0 0 -4.8758 3.1990 -6.8396 H 0 0 0 0 0 0 -3.6965 0.6883 -3.3450 H 0 0 0 0 0 0 0.0125 2.9053 -3.1205 H 0 0 0 0 0 0 -2.5666 3.3279 -6.5274 H 0 0 0 0 0 0 -1.3563 5.3255 -6.6205 H 0 0 0 0 0 0 0.3865 5.3932 -6.8506 H 0 0 0 0 0 0 -0.4996 3.9831 -7.4176 H 0 0 0 0 0 0 -0.6887 1.6376 -1.3007 H 0 0 0 0 0 0 -2.1094 -0.1015 0.9765 H 0 0 0 0 0 0 -0.9992 -1.2443 0.2467 H 0 0 0 0 0 0 3.7045 1.8574 4.3781 H 0 0 0 0 0 0 0.9535 -2.0174 6.4781 H 0 0 0 0 0 0 1.5768 -2.8637 8.7153 H 0 0 0 0 0 0 3.4969 -1.8738 9.9474 H 0 0 0 0 0 0 4.8001 -0.0176 8.9202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03520004 > 5.04393 > 7.68329e-05 > 1 > ZINC03520004-3896 $$$$ ZINC03520034 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.3320 7.8634 8.0358 C 0 0 0 0 0 0 2.9833 8.4917 6.8026 C 0 0 0 0 0 0 2.6648 7.6903 5.6751 O 0 0 0 0 0 0 3.1402 8.0806 4.4370 C 0 0 0 0 0 0 3.9534 9.2215 4.2217 C 0 0 0 0 0 0 4.4031 9.5430 2.9264 C 0 0 0 0 0 0 4.0501 8.7285 1.8353 C 0 0 0 0 0 0 3.2433 7.5939 2.0379 C 0 0 0 0 0 0 2.7822 7.2742 3.3331 C 0 0 0 0 0 0 2.0151 6.1984 3.5809 N 0 0 0 0 0 0 1.0887 5.4499 2.8688 C 0 0 0 0 0 0 0.8439 5.5702 1.5596 N 0 0 0 0 0 0 -0.1334 4.6857 1.1279 N 0 0 0 0 0 0 -0.5879 3.9149 2.1223 C 0 0 0 0 0 0 0.1311 4.2316 3.6936 S 0 0 0 0 0 0 -1.8051 2.6601 1.9261 S 0 0 0 0 0 0 -1.1592 1.8576 0.4213 C 0 0 0 0 0 0 -0.0038 1.0236 0.7538 N 0 0 0 0 0 0 -0.1117 -0.2950 1.0369 C 0 0 0 0 0 0 -1.1775 -0.9121 1.0160 O 0 0 0 0 0 0 1.1696 -0.9848 1.3881 C 0 0 0 0 0 0 1.1975 -2.3509 1.7451 C 0 0 0 0 0 0 2.4210 -2.9696 2.0704 C 0 0 0 0 0 0 3.6171 -2.2256 2.0392 C 0 0 0 0 0 0 3.5913 -0.8628 1.6828 C 0 0 0 0 0 0 2.3678 -0.2433 1.3576 C 0 0 0 0 0 0 2.3567 1.1236 1.0007 N 0 0 0 0 0 0 1.2649 1.6809 0.7240 N 0 0 0 0 0 0 1.2489 7.8134 7.9223 H 0 0 0 0 0 0 2.6999 6.8501 8.1981 H 0 0 0 0 0 0 2.5486 8.4461 8.9311 H 0 0 0 0 0 0 4.0642 8.5401 6.9432 H 0 0 0 0 0 0 2.6082 9.5075 6.6672 H 0 0 0 0 0 0 4.2488 9.8667 5.0339 H 0 0 0 0 0 0 5.0228 10.4143 2.7704 H 0 0 0 0 0 0 4.3975 8.9703 0.8414 H 0 0 0 0 0 0 2.9887 6.9754 1.1903 H 0 0 0 0 0 0 1.9451 6.0699 4.5813 H 0 0 0 0 0 0 -0.8939 2.6019 -0.3302 H 0 0 0 0 0 0 -1.9573 1.2596 -0.0216 H 0 0 0 0 0 0 0.2802 -2.9231 1.7694 H 0 0 0 0 0 0 2.4408 -4.0150 2.3435 H 0 0 0 0 0 0 4.5549 -2.7007 2.2884 H 0 0 0 0 0 0 4.5103 -0.2948 1.6591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03520034 > 4.39505 > 0.000125096 > 1 > ZINC03520034-3897 $$$$ ZINC03520351 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3816 2.5082 -2.3387 C 0 0 0 0 0 0 1.2191 3.2797 -1.0596 C 0 0 0 0 0 0 0.9138 2.8257 0.2556 C 0 0 0 0 0 0 0.8919 3.9524 1.0422 C 0 0 0 0 0 0 1.1218 5.0141 0.1754 N 0 0 0 0 0 0 1.3635 4.5920 -1.0860 N 0 0 0 0 0 0 1.1756 6.4496 0.4344 C 0 0 0 0 0 0 -0.0930 6.9930 1.0854 C 0 0 0 0 0 0 -0.0289 7.5003 2.4033 C 0 0 0 0 0 0 -1.1825 8.0017 3.0357 C 0 0 0 0 0 0 -2.4113 8.0094 2.3510 C 0 0 0 0 0 0 -2.4806 7.5232 1.0321 C 0 0 0 0 0 0 -1.3297 7.0209 0.3936 C 0 0 0 0 0 0 -1.4743 6.4677 -1.2362 Cl 0 0 0 0 0 0 0.6696 4.1552 2.5115 C 0 0 0 0 0 0 0.6673 1.4102 0.6367 C 0 0 0 0 0 0 0.7479 0.4647 -0.1511 O 0 0 0 0 0 0 0.3196 1.2590 1.9281 O 0 0 0 0 0 0 0.0088 -0.0249 2.4709 C 0 0 0 0 0 0 -1.4199 -0.4537 2.1027 C 0 0 0 0 0 0 -2.2931 -0.4305 2.9672 O 0 0 0 0 0 0 -1.6199 -0.8324 0.8281 N 0 0 0 0 0 0 -2.8125 -1.2611 0.1865 C 0 0 0 0 0 0 -2.8381 -1.1902 -1.2315 C 0 0 0 0 0 0 -3.9729 -1.6096 -1.9619 C 0 0 0 0 0 0 -5.0687 -2.1052 -1.2403 C 0 0 0 0 0 0 -5.0506 -2.1880 0.1358 C 0 0 0 0 0 0 -3.9368 -1.7779 0.8862 C 0 0 0 0 0 0 -6.2258 -2.7069 0.5743 O 0 0 0 0 0 0 -6.9955 -2.9422 -0.5765 C 0 0 0 0 0 0 -6.2553 -2.5662 -1.7095 O 0 0 0 0 0 0 0.4648 1.9762 -2.5914 H 0 0 0 0 0 0 1.6228 3.1644 -3.1756 H 0 0 0 0 0 0 2.1825 1.7742 -2.2531 H 0 0 0 0 0 0 2.0461 6.6490 1.0590 H 0 0 0 0 0 0 1.3420 6.9811 -0.5042 H 0 0 0 0 0 0 0.9085 7.5044 2.9402 H 0 0 0 0 0 0 -1.1247 8.3826 4.0457 H 0 0 0 0 0 0 -3.2988 8.3941 2.8323 H 0 0 0 0 0 0 -3.4210 7.5383 0.5008 H 0 0 0 0 0 0 1.1825 5.0448 2.8718 H 0 0 0 0 0 0 -0.3932 4.2610 2.7300 H 0 0 0 0 0 0 1.0593 3.3247 3.0974 H 0 0 0 0 0 0 0.7270 -0.7832 2.1532 H 0 0 0 0 0 0 0.0893 0.0380 3.5565 H 0 0 0 0 0 0 -0.8159 -0.6981 0.2256 H 0 0 0 0 0 0 -1.9858 -0.8052 -1.7729 H 0 0 0 0 0 0 -4.0002 -1.5527 -3.0398 H 0 0 0 0 0 0 -3.9626 -1.8706 1.9612 H 0 0 0 0 0 0 -7.9135 -2.3552 -0.5278 H 0 0 0 0 0 0 -7.2475 -4.0015 -0.6378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03520351 > 5.60199 > 8.72277e-05 > 1 > ZINC03520351-3898 $$$$ ZINC03521370 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.6833 -14.1542 -3.3480 C 0 0 0 0 0 0 -0.8615 -12.7658 -3.9277 C 0 0 0 0 0 0 -0.3075 -12.4489 -5.1835 C 0 0 0 0 0 0 -0.4676 -11.1615 -5.7383 C 0 0 0 0 0 0 -1.2205 -10.1851 -5.0313 C 0 0 0 0 0 0 -1.7511 -10.4987 -3.7587 C 0 0 0 0 0 0 -1.5785 -11.7851 -3.2153 C 0 0 0 0 0 0 -2.6199 -9.3123 -2.8478 Cl 0 0 0 0 0 0 -1.4147 -8.8675 -5.5164 N 0 0 0 0 0 0 -2.0955 -8.5163 -6.6183 C 0 0 0 0 0 0 -2.4863 -9.3176 -7.4642 O 0 0 0 0 0 0 -2.3473 -7.0215 -6.8167 C 0 0 0 0 0 0 -2.3843 -6.3723 -5.5497 O 0 0 0 0 0 0 -2.4949 -5.0348 -5.4950 C 0 0 0 0 0 0 -2.5395 -4.3192 -6.4953 O 0 0 0 0 0 0 -2.5412 -4.5161 -4.0989 C 0 0 0 0 0 0 -2.6823 -5.3797 -2.9866 C 0 0 0 0 0 0 -2.7350 -4.8562 -1.6815 C 0 0 0 0 0 0 -2.6416 -3.4680 -1.4734 C 0 0 0 0 0 0 -2.4853 -2.5917 -2.5672 C 0 0 0 0 0 0 -2.4500 -3.1229 -3.8787 C 0 0 0 0 0 0 -2.4180 -1.2002 -2.2881 N 0 0 0 0 0 0 -1.8501 -0.2245 -3.0170 C 0 0 0 0 0 0 -1.2473 -0.3989 -4.0721 O 0 0 0 0 0 0 -1.9597 1.1823 -2.4453 C 0 0 0 0 0 0 0.1943 -10.8646 -7.0743 C 0 0 0 0 0 0 0.2946 -14.5604 -3.6085 H 0 0 0 0 0 0 -0.7616 -14.1401 -2.2605 H 0 0 0 0 0 0 -1.4487 -14.8255 -3.7384 H 0 0 0 0 0 0 0.2510 -13.1997 -5.7247 H 0 0 0 0 0 0 -2.0014 -12.0126 -2.2479 H 0 0 0 0 0 0 -1.3012 -8.1209 -4.8466 H 0 0 0 0 0 0 -3.2927 -6.8793 -7.3434 H 0 0 0 0 0 0 -1.5501 -6.6158 -7.4424 H 0 0 0 0 0 0 -2.7661 -6.4483 -3.1194 H 0 0 0 0 0 0 -2.8500 -5.5225 -0.8386 H 0 0 0 0 0 0 -2.6831 -3.0855 -0.4640 H 0 0 0 0 0 0 -2.3564 -2.4669 -4.7331 H 0 0 0 0 0 0 -2.7967 -0.9138 -1.4004 H 0 0 0 0 0 0 -3.0043 1.4599 -2.3052 H 0 0 0 0 0 0 -1.4428 1.2484 -1.4882 H 0 0 0 0 0 0 -1.5061 1.9034 -3.1262 H 0 0 0 0 0 0 0.5628 -9.8399 -7.1173 H 0 0 0 0 0 0 1.0444 -11.5250 -7.2459 H 0 0 0 0 0 0 -0.5156 -11.0127 -7.8883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03521370 > -16.5645 > 0.000130028 > 1 > ZINC03521370-3899 $$$$ ZINC03521376 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.6176 -1.5660 2.7249 C 0 0 0 0 0 0 -4.3738 -1.0725 1.2862 C 0 0 1 0 0 0 -5.2854 -0.6099 0.9022 H 0 0 0 0 0 0 -3.2923 0.0208 1.2365 C 0 0 0 0 0 0 -3.2888 0.9145 2.0805 O 0 0 0 0 0 0 -2.3921 -0.0790 0.2442 N 0 0 0 0 0 0 -1.2664 0.7319 -0.0620 C 0 0 0 0 0 0 -1.0920 2.0504 0.4261 C 0 0 0 0 0 0 0.0472 2.7954 0.0639 C 0 0 0 0 0 0 1.0147 2.2369 -0.7904 C 0 0 0 0 0 0 0.8433 0.9330 -1.2878 C 0 0 0 0 0 0 -0.2931 0.1835 -0.9290 C 0 0 0 0 0 0 -0.4824 -1.4170 -1.5578 Cl 0 0 0 0 0 0 2.1077 2.9553 -1.1369 F 0 0 0 0 0 0 -3.9628 -2.1702 0.4669 O 0 0 0 0 0 0 -4.8660 -2.9328 -0.1824 C 0 0 0 0 0 0 -6.0818 -2.7596 -0.1069 O 0 0 0 0 0 0 -4.2282 -3.9957 -1.0096 C 0 0 0 0 0 0 -2.8351 -4.2435 -0.9630 C 0 0 0 0 0 0 -2.2662 -5.2577 -1.7554 C 0 0 0 0 0 0 -3.0795 -6.0311 -2.6035 C 0 0 0 0 0 0 -4.4672 -5.7910 -2.6753 C 0 0 0 0 0 0 -5.0359 -4.7796 -1.8646 C 0 0 0 0 0 0 -5.2316 -6.6215 -3.5385 N 0 0 0 0 0 0 -6.4154 -6.3651 -4.1208 C 0 0 0 0 0 0 -7.0359 -5.3115 -4.0128 O 0 0 0 0 0 0 -6.9826 -7.4777 -4.9916 C 0 0 0 0 0 0 -5.4022 -2.3221 2.7537 H 0 0 0 0 0 0 -3.7146 -2.0013 3.1535 H 0 0 0 0 0 0 -4.9322 -0.7477 3.3739 H 0 0 0 0 0 0 -2.4911 -0.9151 -0.3157 H 0 0 0 0 0 0 -1.8197 2.5159 1.0736 H 0 0 0 0 0 0 0.1796 3.7996 0.4395 H 0 0 0 0 0 0 1.5861 0.5097 -1.9468 H 0 0 0 0 0 0 -2.1871 -3.6685 -0.3174 H 0 0 0 0 0 0 -1.2024 -5.4421 -1.7121 H 0 0 0 0 0 0 -2.6234 -6.8036 -3.2052 H 0 0 0 0 0 0 -6.1009 -4.5945 -1.8864 H 0 0 0 0 0 0 -4.8044 -7.4965 -3.7937 H 0 0 0 0 0 0 -7.1074 -8.3929 -4.4131 H 0 0 0 0 0 0 -7.9583 -7.1899 -5.3846 H 0 0 0 0 0 0 -6.3229 -7.6779 -5.8357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03521376 > 2_S_15_4_1_3 > -23.9768 > 9.4103e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03521376-3900 $$$$ ZINC03521377 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.4230 -7.7426 -4.3184 C 0 0 0 0 0 0 -1.9890 -7.4577 -4.8032 C 0 0 2 0 0 0 -2.0266 -6.9688 -5.7790 H 0 0 0 0 0 0 -1.1913 -8.7567 -5.0121 C 0 0 0 0 0 0 -1.7246 -9.7184 -5.5615 O 0 0 0 0 0 0 0.0746 -8.7551 -4.5623 N 0 0 0 0 0 0 1.0546 -9.7838 -4.5685 C 0 0 0 0 0 0 0.9915 -10.9239 -5.4071 C 0 0 0 0 0 0 2.0123 -11.8934 -5.3634 C 0 0 0 0 0 0 3.1041 -11.7313 -4.4919 C 0 0 0 0 0 0 3.1795 -10.5969 -3.6644 C 0 0 0 0 0 0 2.1620 -9.6249 -3.7035 C 0 0 0 0 0 0 2.2804 -8.2364 -2.6782 Cl 0 0 0 0 0 0 4.0834 -12.6640 -4.4526 F 0 0 0 0 0 0 -1.3110 -6.6458 -3.8408 O 0 0 0 0 0 0 -1.3639 -5.2995 -3.9022 C 0 0 0 0 0 0 -1.9983 -4.6824 -4.7569 O 0 0 0 0 0 0 -0.5594 -4.6458 -2.8316 C 0 0 0 0 0 0 0.0453 -5.3912 -1.7910 C 0 0 0 0 0 0 0.7958 -4.7411 -0.7939 C 0 0 0 0 0 0 0.9533 -3.3437 -0.8269 C 0 0 0 0 0 0 0.3710 -2.5843 -1.8626 C 0 0 0 0 0 0 -0.3955 -3.2421 -2.8543 C 0 0 0 0 0 0 0.5541 -1.1756 -1.8243 N 0 0 0 0 0 0 0.5075 -0.2939 -2.8374 C 0 0 0 0 0 0 0.3169 -0.5878 -4.0140 O 0 0 0 0 0 0 0.7392 1.1632 -2.4617 C 0 0 0 0 0 0 -3.9882 -6.8186 -4.1971 H 0 0 0 0 0 0 -3.9649 -8.3622 -5.0342 H 0 0 0 0 0 0 -3.4220 -8.2650 -3.3614 H 0 0 0 0 0 0 0.3318 -7.9123 -4.0665 H 0 0 0 0 0 0 0.1752 -11.0753 -6.0972 H 0 0 0 0 0 0 1.9608 -12.7634 -6.0017 H 0 0 0 0 0 0 4.0215 -10.4742 -3.0000 H 0 0 0 0 0 0 -0.0629 -6.4649 -1.7377 H 0 0 0 0 0 0 1.2521 -5.3171 -0.0018 H 0 0 0 0 0 0 1.5347 -2.8636 -0.0533 H 0 0 0 0 0 0 -0.8704 -2.6766 -3.6441 H 0 0 0 0 0 0 0.8083 -0.7926 -0.9288 H 0 0 0 0 0 0 0.0067 1.4912 -1.7244 H 0 0 0 0 0 0 1.7403 1.2991 -2.0532 H 0 0 0 0 0 0 0.6426 1.8003 -3.3415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03521377 > 2_R_15_4_1_3 > -23.9768 > 8.65379e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC03521377-3901 $$$$ ZINC03521378 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -3.6590 2.5791 4.2882 C 0 0 0 0 0 0 -2.7324 3.2314 3.2515 C 0 0 1 0 0 0 -2.2462 4.0852 3.7284 H 0 0 0 0 0 0 -1.6285 2.2498 2.8004 C 0 0 0 0 0 0 -0.7723 1.8964 3.6084 O 0 0 0 0 0 0 -1.7022 1.7999 1.5380 N 0 0 0 0 0 0 -0.7526 1.0897 0.7647 C 0 0 0 0 0 0 0.2696 0.2780 1.3096 C 0 0 0 0 0 0 1.1698 -0.3846 0.4549 C 0 0 0 0 0 0 1.0506 -0.2422 -0.9396 C 0 0 0 0 0 0 0.0281 0.5579 -1.4852 C 0 0 0 0 0 0 -0.8852 1.2271 -0.6345 C 0 0 0 0 0 0 -1.9213 2.0198 -1.0862 O 0 0 0 0 0 0 -1.9115 2.4216 -2.4488 C 0 0 0 0 0 0 2.4178 -1.3764 1.1133 Cl 0 0 0 0 0 0 -3.5311 3.6771 2.1486 O 0 0 0 0 0 0 -3.0770 4.6246 1.2895 C 0 0 0 0 0 0 -1.9900 5.1874 1.4092 O 0 0 0 0 0 0 -4.0098 4.8581 0.1548 C 0 0 0 0 0 0 -5.3602 4.4389 0.2037 C 0 0 0 0 0 0 -6.2181 4.6785 -0.8865 C 0 0 0 0 0 0 -5.7331 5.3247 -2.0386 C 0 0 0 0 0 0 -4.3831 5.7239 -2.1140 C 0 0 0 0 0 0 -3.5319 5.5063 -1.0057 C 0 0 0 0 0 0 -3.9453 6.3762 -3.2954 N 0 0 0 0 0 0 -2.7320 6.3088 -3.8677 C 0 0 0 0 0 0 -1.8089 5.6097 -3.4577 O 0 0 0 0 0 0 -2.5391 7.1394 -5.1288 C 0 0 0 0 0 0 -3.0940 2.2331 5.1549 H 0 0 0 0 0 0 -4.4069 3.2876 4.6435 H 0 0 0 0 0 0 -4.1819 1.7198 3.8676 H 0 0 0 0 0 0 -2.4612 2.1838 0.9937 H 0 0 0 0 0 0 0.3788 0.1492 2.3758 H 0 0 0 0 0 0 1.7447 -0.7521 -1.5913 H 0 0 0 0 0 0 -0.0379 0.6395 -2.5589 H 0 0 0 0 0 0 -2.7327 3.1160 -2.6241 H 0 0 0 0 0 0 -0.9843 2.9352 -2.7078 H 0 0 0 0 0 0 -2.0550 1.5728 -3.1179 H 0 0 0 0 0 0 -5.7534 3.9420 1.0794 H 0 0 0 0 0 0 -7.2507 4.3637 -0.8390 H 0 0 0 0 0 0 -6.4040 5.4950 -2.8680 H 0 0 0 0 0 0 -2.4991 5.8266 -1.0415 H 0 0 0 0 0 0 -4.6443 6.8984 -3.7984 H 0 0 0 0 0 0 -2.7441 8.1914 -4.9310 H 0 0 0 0 0 0 -1.5111 7.0559 -5.4831 H 0 0 0 0 0 0 -3.2008 6.7918 -5.9219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03521378 > 2_S_16_4_1_3 > -22.0448 > 0.000104474 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03521378-3902 $$$$ ZINC03521379 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.6760 -0.3088 -4.3911 C 0 0 0 0 0 0 -4.6274 0.0283 -2.8907 C 0 0 2 0 0 0 -4.6133 1.1166 -2.8000 H 0 0 0 0 0 0 -3.3683 -0.5346 -2.1923 C 0 0 0 0 0 0 -2.6178 -1.3010 -2.7953 O 0 0 0 0 0 0 -3.1614 -0.1252 -0.9310 N 0 0 0 0 0 0 -2.2208 -0.5818 0.0266 C 0 0 0 0 0 0 -0.9796 -1.1749 -0.3042 C 0 0 0 0 0 0 -0.1077 -1.5973 0.7161 C 0 0 0 0 0 0 -0.4676 -1.4257 2.0651 C 0 0 0 0 0 0 -1.6969 -0.8255 2.3988 C 0 0 0 0 0 0 -2.5806 -0.3941 1.3796 C 0 0 0 0 0 0 -3.7971 0.2107 1.6183 O 0 0 0 0 0 0 -4.2753 0.2741 2.9537 C 0 0 0 0 0 0 1.4055 -2.3221 0.3165 Cl 0 0 0 0 0 0 -5.8064 -0.5161 -2.2906 O 0 0 0 0 0 0 -6.3068 -0.0161 -1.1375 C 0 0 0 0 0 0 -5.8387 0.9759 -0.5761 O 0 0 0 0 0 0 -7.4450 -0.8098 -0.6007 C 0 0 0 0 0 0 -8.0893 -1.8049 -1.3725 C 0 0 0 0 0 0 -9.1628 -2.5373 -0.8318 C 0 0 0 0 0 0 -9.5934 -2.2919 0.4852 C 0 0 0 0 0 0 -8.9479 -1.3198 1.2772 C 0 0 0 0 0 0 -7.8853 -0.5698 0.7205 C 0 0 0 0 0 0 -9.4357 -1.1142 2.5955 N 0 0 0 0 0 0 -8.7736 -0.6550 3.6710 C 0 0 0 0 0 0 -7.5835 -0.3513 3.6850 O 0 0 0 0 0 0 -9.5859 -0.5423 4.9536 C 0 0 0 0 0 0 -5.5546 0.1301 -4.8630 H 0 0 0 0 0 0 -3.7950 0.0733 -4.9079 H 0 0 0 0 0 0 -4.7125 -1.3869 -4.5530 H 0 0 0 0 0 0 -3.8946 0.4575 -0.5382 H 0 0 0 0 0 0 -0.6772 -1.3112 -1.3314 H 0 0 0 0 0 0 0.2048 -1.7521 2.8448 H 0 0 0 0 0 0 -1.9382 -0.7040 3.4434 H 0 0 0 0 0 0 -4.3918 -0.7214 3.3844 H 0 0 0 0 0 0 -3.6190 0.8710 3.5877 H 0 0 0 0 0 0 -5.2543 0.7526 2.9570 H 0 0 0 0 0 0 -7.7718 -2.0119 -2.3849 H 0 0 0 0 0 0 -9.6541 -3.2923 -1.4285 H 0 0 0 0 0 0 -10.4149 -2.8690 0.8839 H 0 0 0 0 0 0 -7.3920 0.1958 1.3032 H 0 0 0 0 0 0 -10.3833 -1.4110 2.7618 H 0 0 0 0 0 0 -9.9352 -1.5239 5.2733 H 0 0 0 0 0 0 -8.9747 -0.1228 5.7533 H 0 0 0 0 0 0 -10.4465 0.1104 4.8074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03521379 > 2_R_16_4_1_3 > -23.1501 > 7.14042e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03521379-3903 $$$$ ZINC03523279 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -10.4713 4.5089 -4.4058 C 0 0 0 0 0 0 -11.0536 5.5982 -3.7293 C 0 0 0 0 0 0 -11.0216 5.6497 -2.3221 C 0 0 0 0 0 0 -10.4070 4.6161 -1.5905 C 0 0 0 0 0 0 -9.8173 3.5256 -2.2641 C 0 0 0 0 0 0 -9.8558 3.4736 -3.6751 C 0 0 0 0 0 0 -9.1471 2.4148 -1.4711 C 0 0 0 0 0 0 -7.8328 2.8195 -0.8760 C 0 0 0 0 0 0 -7.5867 2.9249 0.4348 N 0 0 0 0 0 0 -6.2540 3.3132 0.5485 N 0 0 0 0 0 0 -5.7879 3.4100 -0.7007 C 0 0 0 0 0 0 -6.7361 3.1039 -1.5955 N 0 0 0 0 0 0 -6.5912 3.0903 -3.0011 N 0 0 0 0 0 0 -4.1504 3.8643 -1.1732 S 0 0 0 0 0 0 -3.4745 4.2649 0.4667 C 0 0 0 0 0 0 -2.0229 4.7138 0.4000 C 0 0 0 0 0 0 -1.6892 6.0088 0.5583 C 0 0 0 0 0 0 -0.2929 6.4896 0.4843 C 0 0 0 0 0 0 -0.0049 7.6744 0.6328 O 0 0 0 0 0 0 0.6593 5.5416 0.2408 O 0 0 0 0 0 0 0.3694 4.2051 0.0739 C 0 0 0 0 0 0 -0.9646 3.7204 0.1424 C 0 0 0 0 0 0 -1.2231 2.3365 -0.0278 C 0 0 0 0 0 0 -0.1404 1.4734 -0.2650 C 0 0 0 0 0 0 1.1603 1.9510 -0.3327 C 0 0 0 0 0 0 1.4419 3.3166 -0.1661 C 0 0 0 0 0 0 2.1450 0.8450 -0.5956 C 0 0 0 0 0 0 1.2921 -0.4414 -0.4791 C 0 0 0 0 0 0 -0.1958 -0.0148 -0.4747 C 0 0 0 0 0 0 -10.3890 4.6733 -0.2391 F 0 0 0 0 0 0 -10.4977 4.4674 -5.4857 H 0 0 0 0 0 0 -11.5271 6.3930 -4.2876 H 0 0 0 0 0 0 -11.4695 6.4806 -1.7972 H 0 0 0 0 0 0 -9.4091 2.6428 -4.2026 H 0 0 0 0 0 0 -8.9905 1.5399 -2.1019 H 0 0 0 0 0 0 -9.8150 2.1021 -0.6676 H 0 0 0 0 0 0 -6.9619 3.9675 -3.3395 H 0 0 0 0 0 0 -5.5960 3.1036 -3.1838 H 0 0 0 0 0 0 -3.5752 3.4206 1.1500 H 0 0 0 0 0 0 -4.0847 5.0680 0.8828 H 0 0 0 0 0 0 -2.4494 6.7533 0.7400 H 0 0 0 0 0 0 -2.2241 1.9353 0.0157 H 0 0 0 0 0 0 2.4566 3.6832 -0.2188 H 0 0 0 0 0 0 2.9664 0.8624 0.1217 H 0 0 0 0 0 0 2.5555 0.9590 -1.5996 H 0 0 0 0 0 0 1.5143 -0.9113 0.4799 H 0 0 0 0 0 0 1.5216 -1.1748 -1.2526 H 0 0 0 0 0 0 -0.7647 -0.5085 0.3140 H 0 0 0 0 0 0 -0.6717 -0.2259 -1.4330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03523279 > 27.3335 > 8.52978e-05 > 1 > ZINC03523279-3904 $$$$ ZINC03523937 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.6257 -1.2407 0.1207 C 0 0 0 0 0 0 4.5015 -0.2197 0.0696 C 0 0 0 0 0 0 3.1828 -0.6765 -0.1456 C 0 0 0 0 0 0 2.1104 0.2334 -0.2179 C 0 0 0 0 0 0 2.3392 1.6192 -0.0635 C 0 0 0 0 0 0 3.6553 2.0784 0.1505 C 0 0 0 0 0 0 4.7338 1.1734 0.2203 C 0 0 0 0 0 0 6.3862 1.8661 0.4624 S 0 0 0 0 0 0 6.2942 3.3122 0.7105 O 0 0 0 0 0 0 7.1760 0.9970 1.3462 O 0 0 0 0 0 0 7.1283 1.7063 -1.0860 N 0 0 0 0 0 0 6.6309 1.9977 -2.3006 C 0 0 0 0 0 0 5.6686 3.0130 -2.4853 C 0 0 0 0 0 0 5.1512 3.2837 -3.7660 C 0 0 0 0 0 0 5.5976 2.5466 -4.8899 C 0 0 0 0 0 0 6.5710 1.5464 -4.7006 C 0 0 0 0 0 0 7.0879 1.2738 -3.4198 C 0 0 0 0 0 0 5.1449 2.7413 -6.1758 O 0 0 0 0 0 0 4.1660 3.7469 -6.3946 C 0 0 0 0 0 0 1.2190 2.6098 -0.1771 C 0 0 0 0 0 0 1.4135 3.7070 -0.6953 O 0 0 0 0 0 0 0.0690 2.2148 0.3936 N 0 0 0 0 0 0 -1.1838 2.8839 0.4646 C 0 0 0 0 0 0 -1.5517 3.9181 -0.4317 C 0 0 0 0 0 0 -2.8140 4.5331 -0.3335 C 0 0 0 0 0 0 -3.7246 4.1182 0.6526 C 0 0 0 0 0 0 -3.3741 3.0854 1.5400 C 0 0 0 0 0 0 -2.1105 2.4622 1.4514 C 0 0 0 0 0 0 -1.7653 1.3512 2.4299 C 0 0 0 0 0 0 -4.9391 4.7076 0.7455 F 0 0 0 0 0 0 6.0155 -1.3272 1.1355 H 0 0 0 0 0 0 5.2822 -2.2281 -0.1880 H 0 0 0 0 0 0 6.4429 -0.9575 -0.5421 H 0 0 0 0 0 0 2.9877 -1.7322 -0.2717 H 0 0 0 0 0 0 1.1163 -0.1427 -0.4157 H 0 0 0 0 0 0 3.8429 3.1384 0.2531 H 0 0 0 0 0 0 7.9566 1.1364 -1.0600 H 0 0 0 0 0 0 5.3207 3.6054 -1.6520 H 0 0 0 0 0 0 4.4139 4.0665 -3.8560 H 0 0 0 0 0 0 6.9228 0.9819 -5.5515 H 0 0 0 0 0 0 7.8303 0.4973 -3.3096 H 0 0 0 0 0 0 3.9116 3.7772 -7.4540 H 0 0 0 0 0 0 3.2491 3.5383 -5.8415 H 0 0 0 0 0 0 4.5392 4.7337 -6.1172 H 0 0 0 0 0 0 0.1288 1.3411 0.8883 H 0 0 0 0 0 0 -0.8841 4.2552 -1.2104 H 0 0 0 0 0 0 -3.0872 5.3232 -1.0167 H 0 0 0 0 0 0 -4.0885 2.7790 2.2897 H 0 0 0 0 0 0 -0.8606 1.5984 2.9865 H 0 0 0 0 0 0 -2.5660 1.1964 3.1539 H 0 0 0 0 0 0 -1.6077 0.4104 1.9020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03523937 > -5.51706 > 0.000121947 > 1 > ZINC03523937-3905 $$$$ ZINC03523959 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0532 -13.1086 1.6697 C 0 0 0 0 0 0 0.3321 -11.6677 1.2317 C 0 0 0 0 0 0 -0.8421 -10.5092 1.9944 S 0 0 0 0 0 0 -0.2731 -8.9945 1.2909 C 0 0 0 0 0 0 0.7899 -8.8722 0.4865 N 0 0 0 0 0 0 1.0008 -7.5601 0.0861 N 0 0 0 0 0 0 0.0818 -6.7297 0.5942 C 0 0 0 0 0 0 -1.1079 -7.4864 1.6404 S 0 0 0 0 0 0 0.0736 -5.3326 0.3710 N 0 0 0 0 0 0 0.7224 -4.6278 -0.5672 C 0 0 0 0 0 0 1.3579 -5.1039 -1.5040 O 0 0 0 0 0 0 0.5228 -3.1455 -0.4581 C 0 0 0 0 0 0 0.5864 -2.4940 0.7937 C 0 0 0 0 0 0 0.4230 -1.0986 0.8742 C 0 0 0 0 0 0 0.1926 -0.3377 -0.2905 C 0 0 0 0 0 0 0.1213 -0.9820 -1.5496 C 0 0 0 0 0 0 0.3074 -2.3824 -1.6241 C 0 0 0 0 0 0 -0.0853 -0.1870 -2.7077 N 0 0 0 0 0 0 -0.6828 -0.5169 -3.8625 C 0 0 0 0 0 0 -1.1775 -1.6154 -4.1115 O 0 0 0 0 0 0 -0.7384 0.5762 -4.8529 C 0 0 0 0 0 0 -1.2519 0.6020 -6.1207 C 0 0 0 0 0 0 -1.0369 1.9162 -6.6228 C 0 0 0 0 0 0 -0.4068 2.6017 -5.6234 C 0 0 0 0 0 0 -0.2181 1.8019 -4.5369 O 0 0 0 0 0 0 0.0203 1.1672 -0.1710 C 0 0 0 0 0 0 0.1404 -13.2145 2.7514 H 0 0 0 0 0 0 -0.9516 -13.4192 1.3819 H 0 0 0 0 0 0 0.7602 -13.7989 1.2091 H 0 0 0 0 0 0 0.2608 -11.5883 0.1460 H 0 0 0 0 0 0 1.3483 -11.3847 1.5096 H 0 0 0 0 0 0 -0.5184 -4.7892 0.9749 H 0 0 0 0 0 0 0.7856 -3.0528 1.6969 H 0 0 0 0 0 0 0.4840 -0.6136 1.8379 H 0 0 0 0 0 0 0.2915 -2.8924 -2.5779 H 0 0 0 0 0 0 0.1829 0.7824 -2.6500 H 0 0 0 0 0 0 -1.7230 -0.2351 -6.6163 H 0 0 0 0 0 0 -1.3083 2.3086 -7.5924 H 0 0 0 0 0 0 -0.0405 3.6139 -5.5245 H 0 0 0 0 0 0 0.8254 1.6855 -0.6923 H 0 0 0 0 0 0 -0.9323 1.4780 -0.6014 H 0 0 0 0 0 0 0.0347 1.4888 0.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03523959 > -4.12894 > 3.53877e-05 > 1 > ZINC03523959-3906 $$$$ ZINC03525039 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.6527 10.8685 1.3534 C 0 0 0 0 0 0 -0.5732 10.2070 0.5079 C 0 0 0 0 0 0 0.0827 10.8939 -0.2701 O 0 0 0 0 0 0 -0.4285 8.8816 0.6790 N 0 0 0 0 0 0 0.4737 7.9769 0.0519 C 0 0 0 0 0 0 1.6135 8.3770 -0.6829 C 0 0 0 0 0 0 2.4606 7.4152 -1.2632 C 0 0 0 0 0 0 2.1927 6.0330 -1.1149 C 0 0 0 0 0 0 1.0639 5.6284 -0.3692 C 0 0 0 0 0 0 0.2118 6.6003 0.2083 C 0 0 0 0 0 0 0.8636 4.2264 -0.2620 N 0 0 0 0 0 0 -0.0433 3.5116 0.4223 C 0 0 0 0 0 0 -0.9299 3.9904 1.1271 O 0 0 0 0 0 0 0.0696 1.9901 0.2927 C 0 0 0 0 0 0 1.1766 1.6562 -0.5451 O 0 0 0 0 0 0 1.4391 0.3255 -0.7794 C 0 0 0 0 0 0 0.6799 -0.7452 -0.2434 C 0 0 0 0 0 0 1.0249 -2.0789 -0.5393 C 0 0 0 0 0 0 2.1260 -2.3575 -1.3693 C 0 0 0 0 0 0 2.8842 -1.3011 -1.9050 C 0 0 0 0 0 0 2.5399 0.0322 -1.6096 C 0 0 0 0 0 0 2.5882 -4.1591 -1.7660 Br 0 0 0 0 0 0 2.9773 5.0339 -1.6574 O 0 0 0 0 0 0 4.1139 5.4129 -2.4203 C 0 0 0 0 0 0 -1.4538 10.7206 2.4148 H 0 0 0 0 0 0 -1.6811 11.9414 1.1602 H 0 0 0 0 0 0 -2.6328 10.4553 1.1154 H 0 0 0 0 0 0 -1.0827 8.4595 1.3187 H 0 0 0 0 0 0 1.8659 9.4183 -0.8141 H 0 0 0 0 0 0 3.3144 7.7712 -1.8180 H 0 0 0 0 0 0 -0.6580 6.3048 0.7725 H 0 0 0 0 0 0 1.5333 3.6660 -0.7736 H 0 0 0 0 0 0 -0.8617 1.6089 -0.1288 H 0 0 0 0 0 0 0.1993 1.5666 1.2897 H 0 0 0 0 0 0 -0.1717 -0.5739 0.3971 H 0 0 0 0 0 0 0.4448 -2.8926 -0.1297 H 0 0 0 0 0 0 3.7294 -1.5156 -2.5421 H 0 0 0 0 0 0 3.1266 0.8389 -2.0243 H 0 0 0 0 0 0 3.8304 6.0049 -3.2917 H 0 0 0 0 0 0 4.8295 5.9743 -1.8181 H 0 0 0 0 0 0 4.6195 4.5175 -2.7817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03525039 > -7.09648 > 6.07594e-05 > 1 > ZINC03525039-3907 $$$$ ZINC03525698 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.9287 3.3435 -0.5025 C 0 0 0 0 0 0 -0.9736 2.2913 0.0579 C 0 0 0 0 0 0 0.0371 2.6802 0.9776 C 0 0 0 0 0 0 0.9183 1.7027 1.4999 C 0 0 0 0 0 0 0.8031 0.3573 1.1089 C 0 0 0 0 0 0 -0.1962 -0.0266 0.1989 C 0 0 0 0 0 0 -1.0849 0.9295 -0.3255 C 0 0 0 0 0 0 -2.2993 0.3869 -1.4304 Cl 0 0 0 0 0 0 0.0967 4.0527 1.3491 N 0 0 0 0 0 0 1.0121 4.7519 2.0455 C 0 0 0 0 0 0 2.0329 4.2794 2.5390 O 0 0 0 0 0 0 0.7241 6.2485 2.2071 C 0 0 0 0 0 0 -0.4593 6.5743 1.4879 O 0 0 0 0 0 0 -0.9095 7.8325 1.4328 C 0 0 0 0 0 0 -0.3476 8.7744 1.9921 O 0 0 0 0 0 0 -2.1271 7.9404 0.6359 C 0 0 0 0 0 0 -2.7791 9.1281 0.4054 C 0 0 0 0 0 0 -4.1963 8.9194 -0.5865 S 0 0 0 0 0 0 -3.8420 7.1982 -0.6493 C 0 0 0 0 0 0 -2.7540 6.8422 0.0248 N 0 0 0 0 0 0 -4.6292 6.2930 -1.3306 N 0 0 0 0 0 0 -5.8596 6.4258 -2.0833 C 0 0 0 0 0 0 -5.8621 5.5251 -3.2960 C 0 0 0 0 0 0 -6.7445 4.5358 -3.4968 C 0 0 0 0 0 0 -2.5703 3.7287 0.2905 H 0 0 0 0 0 0 -1.3716 4.1784 -0.9287 H 0 0 0 0 0 0 -2.5754 2.9667 -1.2923 H 0 0 0 0 0 0 1.6917 1.9547 2.2095 H 0 0 0 0 0 0 1.4810 -0.3807 1.5122 H 0 0 0 0 0 0 -0.2859 -1.0614 -0.0978 H 0 0 0 0 0 0 -0.6553 4.6336 1.0046 H 0 0 0 0 0 0 0.6061 6.4791 3.2672 H 0 0 0 0 0 0 1.5753 6.8179 1.8295 H 0 0 0 0 0 0 -2.4994 10.1075 0.7643 H 0 0 0 0 0 0 -4.3325 5.3382 -1.2027 H 0 0 0 0 0 0 -6.7047 6.1889 -1.4351 H 0 0 0 0 0 0 -5.9866 7.4580 -2.4127 H 0 0 0 0 0 0 -5.0966 5.7126 -4.0364 H 0 0 0 0 0 0 -6.7002 3.9231 -4.3855 H 0 0 0 0 0 0 -7.5228 4.3223 -2.7785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03525698 > -30.697 > 9.96597e-05 > 1 > ZINC03525698-3908 $$$$ ZINC03525702 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3396 -7.3744 2.8143 C 0 0 0 0 0 0 -1.1082 -8.0100 2.1963 C 0 0 0 0 0 0 -0.4053 -7.3366 1.1750 C 0 0 0 0 0 0 0.7398 -7.9124 0.5836 C 0 0 0 0 0 0 1.1859 -9.1771 1.0371 C 0 0 0 0 0 0 0.4862 -9.8507 2.0561 C 0 0 0 0 0 0 -0.6581 -9.2740 2.6360 C 0 0 0 0 0 0 -1.5783 -10.2155 4.0128 Br 0 0 0 0 0 0 1.3867 -7.1567 -0.4308 N 0 0 0 0 0 0 2.3687 -7.4970 -1.2865 C 0 0 0 0 0 0 2.9069 -8.6003 -1.3309 O 0 0 0 0 0 0 2.8186 -6.4104 -2.2682 C 0 0 0 0 0 0 2.0266 -5.2429 -2.0837 O 0 0 0 0 0 0 2.2297 -4.1578 -2.8433 C 0 0 0 0 0 0 3.0894 -4.1053 -3.7234 O 0 0 0 0 0 0 1.3220 -3.0665 -2.5048 C 0 0 0 0 0 0 1.3318 -1.8522 -3.1487 C 0 0 0 0 0 0 0.1302 -0.7610 -2.5166 S 0 0 0 0 0 0 -0.3436 -2.0166 -1.3807 C 0 0 0 0 0 0 0.3511 -3.1439 -1.4933 N 0 0 0 0 0 0 -1.3579 -1.8485 -0.4608 N 0 0 0 0 0 0 -2.2766 -0.7593 -0.1957 C 0 0 0 0 0 0 -3.5582 -0.9053 -0.9831 C 0 0 0 0 0 0 -4.7763 -0.9956 -0.4299 C 0 0 0 0 0 0 -3.2089 -8.0170 2.6711 H 0 0 0 0 0 0 -2.1935 -7.2302 3.8853 H 0 0 0 0 0 0 -2.5593 -6.4041 2.3689 H 0 0 0 0 0 0 -0.7537 -6.3695 0.8419 H 0 0 0 0 0 0 2.0632 -9.6533 0.6269 H 0 0 0 0 0 0 0.8300 -10.8159 2.3969 H 0 0 0 0 0 0 1.0494 -6.2141 -0.5724 H 0 0 0 0 0 0 2.7159 -6.7885 -3.2869 H 0 0 0 0 0 0 3.8737 -6.1908 -2.0954 H 0 0 0 0 0 0 1.9797 -1.5466 -3.9568 H 0 0 0 0 0 0 -1.5451 -2.6849 0.0700 H 0 0 0 0 0 0 -2.4951 -0.7261 0.8726 H 0 0 0 0 0 0 -1.8064 0.1910 -0.4528 H 0 0 0 0 0 0 -3.4608 -0.9318 -2.0597 H 0 0 0 0 0 0 -5.6590 -1.0966 -1.0443 H 0 0 0 0 0 0 -4.9106 -0.9705 0.6417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03525702 > -32.6994 > 0.000101098 > 1 > ZINC03525702-3909 $$$$ ZINC03525856 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3059 4.4036 -1.4068 C 0 0 0 0 0 0 3.2181 3.5702 -0.1127 C 0 0 1 0 0 0 3.9249 3.9729 0.6160 H 0 0 0 0 0 0 1.7962 3.6109 0.4954 C 0 0 0 0 0 0 1.3092 2.2051 0.3123 C 0 0 0 0 0 0 0.0122 1.7333 0.5772 C 0 0 0 0 0 0 -0.2767 0.3821 0.2987 C 0 0 0 0 0 0 0.7176 -0.4596 -0.2477 C 0 0 0 0 0 0 2.0152 0.0321 -0.5093 C 0 0 0 0 0 0 2.3098 1.3812 -0.1979 C 0 0 0 0 0 0 3.5058 2.1397 -0.3597 N 0 0 0 0 0 0 4.7866 1.7026 -0.4984 C 0 0 0 0 0 0 5.7272 2.4981 -0.5815 O 0 0 0 0 0 0 5.1065 0.2027 -0.5125 C 0 0 0 0 0 0 6.5052 0.0011 -0.3479 O 0 0 0 0 0 0 7.0144 -1.2389 -0.3975 C 0 0 0 0 0 0 6.3050 -2.2294 -0.5809 O 0 0 0 0 0 0 8.5052 -1.2607 -0.2101 C 0 0 0 0 0 0 9.2177 -0.0339 -0.2081 C 0 0 0 0 0 0 10.6114 0.0025 -0.0429 C 0 0 0 0 0 0 11.3287 -1.1980 0.1253 C 0 0 0 0 0 0 10.6391 -2.4244 0.1272 C 0 0 0 0 0 0 9.2287 -2.4770 -0.0376 C 0 0 0 0 0 0 8.5347 -3.6716 -0.0263 O 0 0 0 0 0 0 9.2469 -4.8901 0.1321 C 0 0 0 0 0 0 12.6628 -1.1759 0.2838 N 0 0 0 0 0 0 11.4292 1.5264 -0.0575 Cl 0 0 0 0 0 0 3.0528 5.4470 -1.2177 H 0 0 0 0 0 0 4.3121 4.3874 -1.8269 H 0 0 0 0 0 0 2.6218 4.0272 -2.1682 H 0 0 0 0 0 0 1.1370 4.3217 -0.0045 H 0 0 0 0 0 0 1.8237 3.8518 1.5587 H 0 0 0 0 0 0 -0.7479 2.3898 0.9755 H 0 0 0 0 0 0 -1.2664 -0.0072 0.4902 H 0 0 0 0 0 0 0.4793 -1.4887 -0.4756 H 0 0 0 0 0 0 2.7247 -0.6435 -0.9562 H 0 0 0 0 0 0 4.5809 -0.2984 0.3016 H 0 0 0 0 0 0 4.7874 -0.2153 -1.4683 H 0 0 0 0 0 0 8.7082 0.9097 -0.3399 H 0 0 0 0 0 0 11.2161 -3.3248 0.2643 H 0 0 0 0 0 0 9.9635 -5.0424 -0.6760 H 0 0 0 0 0 0 9.7642 -4.9287 1.0915 H 0 0 0 0 0 0 8.5421 -5.7211 0.1061 H 0 0 0 0 0 0 13.1469 -0.2948 0.1655 H 0 0 0 0 0 0 13.2223 -2.0095 0.1870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03525856 > 2_S_11_4_1_3 > 45.2331 > 0.00013597 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03525856-3910 $$$$ ZINC03526137 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8702 3.0058 -0.1147 C 0 0 0 0 0 0 1.3489 1.7642 -0.2792 C 0 0 0 0 0 0 1.4207 0.7292 0.8197 C 0 0 0 0 0 0 0.6671 -0.4623 0.4848 N 0 0 0 0 0 0 1.0002 -1.6370 -0.1566 C 0 0 0 0 0 0 0.1182 -2.5961 -0.4133 N 0 0 0 0 0 0 0.6972 -3.6869 -1.0767 C 0 0 0 0 0 0 2.0402 -3.5151 -1.3179 C 0 0 0 0 0 0 2.6275 -1.9873 -0.7213 S 0 0 0 0 0 0 -0.0352 -4.8850 -1.4753 C 0 0 0 0 0 0 0.4726 -5.8465 -2.0592 O 0 0 0 0 0 0 -1.3394 -4.8496 -1.1395 O 0 0 0 0 0 0 -2.2131 -5.9373 -1.4342 C 0 0 0 0 0 0 -2.0749 -7.0598 -0.3947 C 0 0 0 0 0 0 -2.9319 -7.1708 0.4796 O 0 0 0 0 0 0 -1.0025 -7.8649 -0.5076 N 0 0 0 0 0 0 -0.6443 -8.9921 0.2890 C 0 0 0 0 0 0 -1.6301 -9.7983 0.9096 C 0 0 0 0 0 0 -1.2676 -10.9277 1.6644 C 0 0 0 0 0 0 0.0858 -11.2776 1.8019 C 0 0 0 0 0 0 1.0818 -10.4991 1.1812 C 0 0 0 0 0 0 0.7256 -9.3532 0.4189 C 0 0 0 0 0 0 1.7593 -8.5963 -0.1862 C 0 0 0 0 0 0 3.1087 -8.9712 -0.0402 C 0 0 0 0 0 0 3.4477 -10.1081 0.7143 C 0 0 0 0 0 0 2.4351 -10.8700 1.3246 C 0 0 0 0 0 0 0.4962 3.3416 0.8415 H 0 0 0 0 0 0 0.8449 3.7050 -0.9377 H 0 0 0 0 0 0 1.7167 1.4610 -1.2496 H 0 0 0 0 0 0 1.0366 1.1455 1.7521 H 0 0 0 0 0 0 2.4649 0.4669 0.9955 H 0 0 0 0 0 0 -0.3199 -0.4036 0.6876 H 0 0 0 0 0 0 2.7103 -4.2021 -1.8115 H 0 0 0 0 0 0 -3.2368 -5.5624 -1.4109 H 0 0 0 0 0 0 -2.0540 -6.3275 -2.4413 H 0 0 0 0 0 0 -0.3225 -7.5787 -1.1991 H 0 0 0 0 0 0 -2.6811 -9.5698 0.8127 H 0 0 0 0 0 0 -2.0324 -11.5275 2.1357 H 0 0 0 0 0 0 0.3540 -12.1478 2.3833 H 0 0 0 0 0 0 1.5441 -7.7144 -0.7655 H 0 0 0 0 0 0 3.8857 -8.3828 -0.5066 H 0 0 0 0 0 0 4.4832 -10.3951 0.8274 H 0 0 0 0 0 0 2.7031 -11.7412 1.9046 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03526137 > -24.4995 > 8.41698e-05 > 1 > ZINC03526137-3911 $$$$ ZINC03527862 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.4910 -4.8620 2.8118 C 0 0 0 0 0 0 -6.6217 -4.9511 1.2728 C 0 0 0 0 0 0 -6.9161 -6.3904 0.8057 C 0 0 0 0 0 0 -7.5854 -3.9682 0.6841 N 0 0 0 0 0 0 -8.8411 -3.8440 1.2079 C 0 0 0 0 0 0 -9.3525 -4.6489 1.9907 O 0 0 0 0 0 0 -9.5889 -2.5950 0.8451 C 0 0 0 0 0 0 -10.8038 -2.2491 1.4763 C 0 0 0 0 0 0 -11.4657 -1.0569 1.1234 C 0 0 0 0 0 0 -10.9142 -0.2120 0.1408 C 0 0 0 0 0 0 -9.7041 -0.5596 -0.4907 C 0 0 0 0 0 0 -9.0385 -1.7515 -0.1400 C 0 0 0 0 0 0 -7.8552 -2.0935 -0.7949 N 0 0 0 0 0 0 -7.2010 -3.1563 -0.4331 C 0 0 0 0 0 0 -5.7275 -3.7571 -1.3594 S 0 0 0 0 0 0 -5.5403 -2.5078 -2.6839 C 0 0 2 0 0 0 -6.5254 -2.3626 -3.1297 H 0 0 0 0 0 0 -4.6168 -3.0406 -3.7910 C 0 0 0 0 0 0 -5.0669 -1.1214 -2.2100 C 0 0 0 0 0 0 -5.0992 -0.1795 -2.9975 O 0 0 0 0 0 0 -4.6208 -1.0221 -0.9471 N 0 0 0 0 0 0 -4.2788 0.1372 -0.2021 C 0 0 0 0 0 0 -3.8055 1.3348 -0.7910 C 0 0 0 0 0 0 -3.4738 2.4539 0.0082 C 0 0 0 0 0 0 -3.6153 2.3562 1.4121 C 0 0 0 0 0 0 -4.0701 1.1628 2.0053 C 0 0 0 0 0 0 -4.3963 0.0549 1.2027 C 0 0 0 0 0 0 -4.9451 -1.4038 1.9526 Cl 0 0 0 0 0 0 -2.9823 3.7021 -0.6111 N 0 3 0 0 0 0 -2.8135 3.7222 -1.8254 O 0 0 0 0 0 0 -2.7580 4.6594 0.1227 O 0 5 0 0 0 0 -7.3592 -5.2619 3.3357 H 0 0 0 0 0 0 -5.6309 -5.4354 3.1592 H 0 0 0 0 0 0 -6.3464 -3.8327 3.1415 H 0 0 0 0 0 0 -5.6024 -4.7227 0.9743 H 0 0 0 0 0 0 -6.9208 -6.4646 -0.2820 H 0 0 0 0 0 0 -6.1612 -7.0844 1.1767 H 0 0 0 0 0 0 -7.8841 -6.7415 1.1655 H 0 0 0 0 0 0 -11.2252 -2.8962 2.2331 H 0 0 0 0 0 0 -12.3950 -0.7915 1.6067 H 0 0 0 0 0 0 -11.4210 0.7021 -0.1323 H 0 0 0 0 0 0 -9.2902 0.0899 -1.2492 H 0 0 0 0 0 0 -3.6149 -3.2413 -3.4105 H 0 0 0 0 0 0 -5.0067 -3.9667 -4.2133 H 0 0 0 0 0 0 -4.5236 -2.3237 -4.6085 H 0 0 0 0 0 0 -4.6862 -1.8707 -0.4048 H 0 0 0 0 0 0 -3.6855 1.4119 -1.8617 H 0 0 0 0 0 0 -3.3681 3.2000 2.0409 H 0 0 0 0 0 0 -4.1694 1.0964 3.0791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03527862 > 16_R_15_19_18_17 > 18.2023 > 8.08139e-05 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03527862-3912 $$$$ ZINC03528381 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.9290 3.4336 -0.3940 C 0 0 0 0 0 0 -3.1924 2.1649 -1.2229 C 0 0 0 0 0 0 -2.0628 1.1087 -1.1544 C 0 0 1 0 0 0 -2.2047 0.0678 -2.2619 C 0 0 0 0 0 0 -3.1605 -0.7072 -2.3397 O 0 0 0 0 0 0 -1.1398 0.1616 -3.0848 N 0 0 0 0 0 0 -0.2850 1.1041 -2.6493 C 0 0 0 0 0 0 0.7867 1.4230 -3.1601 O 0 0 0 0 0 0 -0.7871 1.6703 -1.5493 N 0 0 0 0 0 0 -0.8248 -0.6446 -4.1582 N 0 0 0 0 0 0 -1.7182 -1.0777 -4.9793 C 0 0 0 0 0 0 -1.3804 -1.9375 -6.1246 C 0 0 0 0 0 0 -2.3298 -2.6325 -6.9141 C 0 0 0 0 0 0 -1.6609 -3.3141 -7.9080 C 0 0 0 0 0 0 -0.2849 -3.1027 -7.7302 N 0 0 0 0 0 0 -0.1271 -2.2245 -6.6195 C 0 0 0 0 0 0 1.1963 -1.8336 -6.2629 C 0 0 0 0 0 0 2.2720 -2.3067 -6.9739 C 0 0 0 0 0 0 2.0744 -3.1808 -8.0636 C 0 0 0 0 0 0 0.8044 -3.5617 -8.4259 C 0 0 0 0 0 0 -2.1633 -4.1672 -8.9903 C 0 0 0 0 0 0 -1.6482 -5.2609 -9.2194 O 0 0 0 0 0 0 -3.3005 -3.6533 -9.8093 C 0 0 0 0 0 0 -3.5336 -2.2661 -9.9721 C 0 0 0 0 0 0 -4.6113 -1.8104 -10.7581 C 0 0 0 0 0 0 -5.4602 -2.7338 -11.3955 C 0 0 0 0 0 0 -5.2296 -4.1140 -11.2507 C 0 0 0 0 0 0 -4.1527 -4.5716 -10.4648 C 0 0 0 0 0 0 -6.4947 -2.2945 -12.1489 F 0 0 0 0 0 0 -3.8191 -2.6313 -6.6801 C 0 0 0 0 0 0 -1.9633 0.4357 0.2294 C 0 0 0 0 0 0 -2.0413 3.9644 -0.7384 H 0 0 0 0 0 0 -3.7697 4.1234 -0.4727 H 0 0 0 0 0 0 -2.7963 3.2027 0.6629 H 0 0 0 0 0 0 -3.3654 2.4594 -2.2600 H 0 0 0 0 0 0 -4.1280 1.7104 -0.8918 H 0 0 0 0 0 0 -0.3185 2.4099 -1.0525 H 0 0 0 0 0 0 -2.7666 -0.8092 -4.8448 H 0 0 0 0 0 0 1.3489 -1.1591 -5.4265 H 0 0 0 0 0 0 3.2768 -2.0042 -6.6906 H 0 0 0 0 0 0 2.9285 -3.5558 -8.6210 H 0 0 0 0 0 0 0.6229 -4.2341 -9.2572 H 0 0 0 0 0 0 -2.8865 -1.5407 -9.4997 H 0 0 0 0 0 0 -4.7886 -0.7518 -10.8787 H 0 0 0 0 0 0 -5.8802 -4.8195 -11.7463 H 0 0 0 0 0 0 -3.9822 -5.6348 -10.3638 H 0 0 0 0 0 0 -4.2766 -1.7128 -7.0484 H 0 0 0 0 0 0 -4.3169 -3.4670 -7.1715 H 0 0 0 0 0 0 -4.0565 -2.7143 -5.6189 H 0 0 0 0 0 0 -2.9277 0.0271 0.5348 H 0 0 0 0 0 0 -1.2504 -0.3906 0.2265 H 0 0 0 0 0 0 -1.6438 1.1381 0.9988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03528381 > 3_S_9_4_2_31 > 47.3327 > 6.48795e-05 > 1 > 3_S_9_4_2_31 > 3_S_9_4_2_31 > ZINC03528381-3913 $$$$ ZINC03528383 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.1478 10.7767 1.0249 C 0 0 0 0 0 0 3.7972 10.0687 1.2275 C 0 0 0 0 0 0 3.1551 9.5282 -0.0732 C 0 0 2 0 0 0 2.0356 8.5351 0.2280 C 0 0 0 0 0 0 1.0135 8.8386 0.8474 O 0 0 0 0 0 0 2.3712 7.3339 -0.2856 N 0 0 0 0 0 0 3.5864 7.3853 -0.8592 C 0 0 0 0 0 0 4.1936 6.4575 -1.3898 O 0 0 0 0 0 0 4.0532 8.6335 -0.7746 N 0 0 0 0 0 0 1.6912 6.1413 -0.1600 N 0 0 0 0 0 0 0.4070 6.0725 -0.2409 C 0 0 0 0 0 0 -0.3199 4.8003 -0.1050 C 0 0 0 0 0 0 -1.7249 4.6892 0.0421 C 0 0 0 0 0 0 -2.0483 3.3562 0.1786 C 0 0 0 0 0 0 -0.8674 2.6075 0.0596 N 0 0 0 0 0 0 0.2074 3.5274 -0.1069 C 0 0 0 0 0 0 1.5233 2.9963 -0.2397 C 0 0 0 0 0 0 1.7280 1.6387 -0.1999 C 0 0 0 0 0 0 0.6372 0.7604 -0.0286 C 0 0 0 0 0 0 -0.6386 1.2558 0.0992 C 0 0 0 0 0 0 -3.3435 2.6987 0.3815 C 0 0 0 0 0 0 -3.6677 1.7281 -0.3018 O 0 0 0 0 0 0 -4.2351 3.2323 1.4537 C 0 0 0 0 0 0 -3.7209 3.9388 2.5682 C 0 0 0 0 0 0 -4.5877 4.4245 3.5680 C 0 0 0 0 0 0 -5.9734 4.2024 3.4700 C 0 0 0 0 0 0 -6.4934 3.4908 2.3734 C 0 0 0 0 0 0 -5.6283 3.0049 1.3722 C 0 0 0 0 0 0 -6.8042 4.6696 4.4304 F 0 0 0 0 0 0 -2.6896 5.8477 0.0462 C 0 0 0 0 0 0 2.6610 10.6544 -1.0033 C 0 0 0 0 0 0 5.5314 11.1473 1.9759 H 0 0 0 0 0 0 5.8995 10.1032 0.6131 H 0 0 0 0 0 0 5.0568 11.6323 0.3560 H 0 0 0 0 0 0 3.1020 10.7578 1.7105 H 0 0 0 0 0 0 3.9375 9.2537 1.9405 H 0 0 0 0 0 0 4.9565 8.9039 -1.1275 H 0 0 0 0 0 0 -0.1816 6.9739 -0.4140 H 0 0 0 0 0 0 2.3621 3.6710 -0.3780 H 0 0 0 0 0 0 2.7357 1.2452 -0.3051 H 0 0 0 0 0 0 0.8031 -0.3131 -0.0017 H 0 0 0 0 0 0 -1.4968 0.6043 0.2235 H 0 0 0 0 0 0 -2.6587 4.1116 2.6685 H 0 0 0 0 0 0 -4.1928 4.9658 4.4152 H 0 0 0 0 0 0 -7.5573 3.3176 2.3048 H 0 0 0 0 0 0 -6.0391 2.4559 0.5358 H 0 0 0 0 0 0 -2.4865 6.5380 -0.7727 H 0 0 0 0 0 0 -3.7253 5.5298 -0.0705 H 0 0 0 0 0 0 -2.6224 6.4129 0.9764 H 0 0 0 0 0 0 1.9974 11.3371 -0.4706 H 0 0 0 0 0 0 3.4883 11.2418 -1.4009 H 0 0 0 0 0 0 2.1029 10.2607 -1.8543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03528383 > 3_R_9_4_2_31 > 47.298 > 4.19324e-05 > 1 > 3_R_9_4_2_31 > 3_R_9_4_2_31 > ZINC03528383-3914 $$$$ ZINC03529745 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.4000 3.5812 -1.6153 C 0 0 0 0 0 0 9.2108 2.9069 -0.9633 C 0 0 0 0 0 0 7.9041 3.3612 -1.2317 C 0 0 0 0 0 0 6.7976 2.7319 -0.6298 C 0 0 0 0 0 0 6.9859 1.6373 0.2419 C 0 0 0 0 0 0 8.2956 1.1890 0.5120 C 0 0 0 0 0 0 9.4029 1.8178 -0.0897 C 0 0 0 0 0 0 5.9500 1.0230 0.8433 N 0 0 0 0 0 0 4.6367 0.7499 0.4768 C 0 0 0 0 0 0 4.0556 1.1491 -0.6590 N 0 0 0 0 0 0 2.7368 0.7272 -0.7472 N 0 0 0 0 0 0 2.3597 0.0180 0.3228 C 0 0 0 0 0 0 3.6083 -0.1923 1.5428 S 0 0 0 0 0 0 0.7591 -0.6800 0.5593 S 0 0 0 0 0 0 -0.0358 -0.1363 -0.9952 C 0 0 0 0 0 0 -1.4939 -0.5679 -1.1640 C 0 0 0 0 0 0 -2.0883 -0.2482 -2.1903 O 0 0 0 0 0 0 -2.0304 -1.2790 -0.1589 N 0 0 0 0 0 0 -3.3281 -1.8296 0.0103 C 0 0 0 0 0 0 -4.3792 -1.7003 -0.9292 C 0 0 0 0 0 0 -5.6364 -2.2826 -0.6752 C 0 0 0 0 0 0 -5.8482 -2.9929 0.5213 C 0 0 0 0 0 0 -4.8073 -3.1240 1.4590 C 0 0 0 0 0 0 -3.5383 -2.5439 1.2117 C 0 0 0 0 0 0 -2.4701 -2.6301 2.0839 O 0 0 0 0 0 0 -2.6504 -3.3423 3.2990 C 0 0 0 0 0 0 -6.7560 -2.1368 -1.6854 C 0 0 0 0 0 0 10.1999 4.6388 -1.7899 H 0 0 0 0 0 0 11.2859 3.5069 -0.9840 H 0 0 0 0 0 0 10.6198 3.1104 -2.5738 H 0 0 0 0 0 0 7.7409 4.1940 -1.9001 H 0 0 0 0 0 0 5.8063 3.1030 -0.8445 H 0 0 0 0 0 0 8.4670 0.3547 1.1758 H 0 0 0 0 0 0 10.3993 1.4583 0.1217 H 0 0 0 0 0 0 6.2215 0.5186 1.6715 H 0 0 0 0 0 0 0.0026 0.9518 -1.0566 H 0 0 0 0 0 0 0.5307 -0.5240 -1.8426 H 0 0 0 0 0 0 -1.4038 -1.4607 0.6141 H 0 0 0 0 0 0 -4.2445 -1.1577 -1.8519 H 0 0 0 0 0 0 -6.8103 -3.4401 0.7261 H 0 0 0 0 0 0 -5.0107 -3.6762 2.3629 H 0 0 0 0 0 0 -3.4279 -2.8889 3.9154 H 0 0 0 0 0 0 -2.8974 -4.3888 3.1151 H 0 0 0 0 0 0 -1.7225 -3.3188 3.8703 H 0 0 0 0 0 0 -7.2858 -1.1974 -1.5262 H 0 0 0 0 0 0 -6.3618 -2.1397 -2.7022 H 0 0 0 0 0 0 -7.4717 -2.9549 -1.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03529745 > -17.8556 > 0.000119605 > 1 > ZINC03529745-3915 $$$$ ZINC03530639 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0518 7.8784 -0.5417 C 0 0 0 0 0 0 1.5697 7.4716 -0.4345 C 0 0 1 0 0 0 0.9921 8.0749 -1.1354 H 0 0 0 0 0 0 1.3610 6.0235 -0.9113 C 0 0 0 0 0 0 1.8739 5.6553 -1.9658 O 0 0 0 0 0 0 0.6176 5.2318 -0.1182 N 0 0 0 0 0 0 0.2492 3.8673 -0.2739 C 0 0 0 0 0 0 0.2974 3.1766 -1.5082 C 0 0 0 0 0 0 -0.0996 1.8287 -1.5825 C 0 0 0 0 0 0 -0.5541 1.1605 -0.4301 C 0 0 0 0 0 0 -0.6206 1.8357 0.8098 C 0 0 0 0 0 0 -0.2192 3.1907 0.8722 C 0 0 0 0 0 0 -1.1020 1.1406 2.0204 N 0 3 0 0 0 0 -1.4341 -0.0361 1.9201 O 0 0 0 0 0 0 -1.1489 1.7735 3.0707 O 0 5 0 0 0 0 0.9300 7.7833 1.2564 S 0 0 0 0 0 0 0.8105 9.5437 1.2437 C 0 0 0 0 0 0 0.7190 10.3001 0.1443 N 0 0 0 0 0 0 0.6351 11.6522 0.4426 N 0 0 0 0 0 0 0.6505 11.8789 1.7598 C 0 0 0 0 0 0 0.7788 10.4394 2.7563 S 0 0 0 0 0 0 0.5770 13.1324 2.3571 N 0 0 0 0 0 0 0.5457 14.3949 1.8913 C 0 0 0 0 0 0 1.1466 15.4189 2.6535 C 0 0 0 0 0 0 1.1199 16.7528 2.2013 C 0 0 0 0 0 0 0.4870 17.0733 0.9854 C 0 0 0 0 0 0 -0.1209 16.0573 0.2239 C 0 0 0 0 0 0 -0.0943 14.7237 0.6759 C 0 0 0 0 0 0 3.6715 7.2975 0.1418 H 0 0 0 0 0 0 3.4358 7.7195 -1.5505 H 0 0 0 0 0 0 3.1956 8.9334 -0.3109 H 0 0 0 0 0 0 0.3366 5.6839 0.7407 H 0 0 0 0 0 0 0.6293 3.6605 -2.4151 H 0 0 0 0 0 0 -0.0562 1.3081 -2.5285 H 0 0 0 0 0 0 -0.8559 0.1249 -0.5006 H 0 0 0 0 0 0 -0.2682 3.7100 1.8185 H 0 0 0 0 0 0 0.7365 13.0844 3.3504 H 0 0 0 0 0 0 1.6401 15.1944 3.5876 H 0 0 0 0 0 0 1.5866 17.5305 2.7878 H 0 0 0 0 0 0 0.4668 18.0962 0.6372 H 0 0 0 0 0 0 -0.6099 16.2980 -0.7086 H 0 0 0 0 0 0 -0.5735 13.9610 0.0797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03530639 > 2_S_16_4_1_3 > -3.97716 > 0.00012349 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03530639-3916 $$$$ ZINC03532143 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.3890 3.8150 -1.2188 C 0 0 0 0 0 0 0.8257 3.1430 -1.6547 N 0 0 0 0 0 0 0.8847 2.2759 -2.7340 C 0 0 0 0 0 0 2.1667 1.8240 -2.8578 C 0 0 0 0 0 0 2.9333 2.4258 -1.8234 C 0 0 0 0 0 0 2.1036 3.2434 -1.0997 C 0 0 0 0 0 0 2.4071 4.0830 0.0907 C 0 0 0 0 0 0 1.5270 4.4003 0.8899 O 0 0 0 0 0 0 3.6878 4.4754 0.1393 N 0 0 0 0 0 0 4.3082 5.2520 1.0413 C 0 0 0 0 0 0 3.7914 5.7561 2.0349 O 0 0 0 0 0 0 5.7918 5.4975 0.7840 C 0 0 0 0 0 0 6.1742 5.8917 -0.9533 S 0 0 0 0 0 0 7.8914 6.2496 -0.7901 C 0 0 0 0 0 0 8.6656 5.8260 0.2154 N 0 0 0 0 0 0 9.9797 6.2493 0.0783 N 0 0 0 0 0 0 10.1620 6.9740 -1.0301 C 0 0 0 0 0 0 8.7238 7.2027 -2.0105 S 0 0 0 0 0 0 11.3713 7.5296 -1.4327 N 0 0 0 0 0 0 12.6017 7.5935 -0.8907 C 0 0 0 0 0 0 13.3963 8.7339 -1.1333 C 0 0 0 0 0 0 14.6935 8.8265 -0.5921 C 0 0 0 0 0 0 15.2080 7.7764 0.1917 C 0 0 0 0 0 0 14.4231 6.6327 0.4313 C 0 0 0 0 0 0 13.1261 6.5399 -0.1097 C 0 0 0 0 0 0 -0.6924 3.4334 -0.2432 H 0 0 0 0 0 0 -0.2173 4.8894 -1.1454 H 0 0 0 0 0 0 -1.1976 3.6405 -1.9286 H 0 0 0 0 0 0 0.0023 2.0512 -3.3175 H 0 0 0 0 0 0 2.5126 1.1255 -3.6068 H 0 0 0 0 0 0 3.9831 2.2612 -1.6302 H 0 0 0 0 0 0 4.2475 4.1534 -0.6281 H 0 0 0 0 0 0 6.1242 6.3235 1.4150 H 0 0 0 0 0 0 6.3519 4.6155 1.0963 H 0 0 0 0 0 0 11.2576 8.1487 -2.2190 H 0 0 0 0 0 0 13.0199 9.5524 -1.7289 H 0 0 0 0 0 0 15.2939 9.7051 -0.7776 H 0 0 0 0 0 0 16.2027 7.8472 0.6082 H 0 0 0 0 0 0 14.8138 5.8233 1.0304 H 0 0 0 0 0 0 12.5439 5.6503 0.0808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03532143 > -26.0332 > 7.63308e-05 > 1 > ZINC03532143-3917 $$$$ ZINC03532772 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1137 1.3134 1.7550 C 0 0 0 0 0 0 -1.2729 0.0195 0.9732 C 0 0 0 0 0 0 -1.7258 -1.1374 1.6421 C 0 0 0 0 0 0 -1.8864 -2.3476 0.9426 C 0 0 0 0 0 0 -1.5904 -2.4078 -0.4310 C 0 0 0 0 0 0 -1.1370 -1.2591 -1.1060 C 0 0 0 0 0 0 -0.9830 -0.0344 -0.4130 C 0 0 0 0 0 0 -0.5070 1.1488 -1.0381 N 0 0 0 0 0 0 -0.5462 1.5203 -2.3306 C 0 0 0 0 0 0 -0.9709 0.8191 -3.2472 O 0 0 0 0 0 0 0.0099 2.9115 -2.6516 C 0 0 0 0 0 0 -0.5920 3.9141 -1.7159 C 0 0 0 0 0 0 -0.0883 4.1958 -0.5068 N 0 0 0 0 0 0 -0.8315 5.1636 0.1761 C 0 0 0 0 0 0 -1.9207 5.6030 -0.5330 C 0 0 0 0 0 0 -2.0480 4.8284 -2.0880 S 0 0 0 0 0 0 -0.4088 5.6165 1.5398 C 0 0 0 0 0 0 -0.2509 7.0224 1.5779 O 0 0 0 0 0 0 0.0968 7.6083 2.7309 C 0 0 0 0 0 0 0.2773 6.9878 3.7800 O 0 0 0 0 0 0 0.2332 9.0893 2.6141 C 0 0 0 0 0 0 0.0347 9.7652 1.3851 C 0 0 0 0 0 0 0.1702 11.1656 1.3097 C 0 0 0 0 0 0 0.5052 11.9065 2.4573 C 0 0 0 0 0 0 0.7062 11.2461 3.6845 C 0 0 0 0 0 0 0.5707 9.8456 3.7603 C 0 0 0 0 0 0 0.6328 13.2605 2.3697 O 0 0 0 0 0 0 -1.7214 2.1034 1.3122 H 0 0 0 0 0 0 -1.4275 1.1932 2.7921 H 0 0 0 0 0 0 -0.0715 1.6339 1.7552 H 0 0 0 0 0 0 -1.9543 -1.1046 2.6975 H 0 0 0 0 0 0 -2.2342 -3.2303 1.4596 H 0 0 0 0 0 0 -1.7077 -3.3363 -0.9704 H 0 0 0 0 0 0 -0.9056 -1.3417 -2.1575 H 0 0 0 0 0 0 -0.1936 1.8773 -0.4115 H 0 0 0 0 0 0 1.0952 2.9121 -2.5519 H 0 0 0 0 0 0 -0.2305 3.1829 -3.6798 H 0 0 0 0 0 0 -2.6478 6.3448 -0.2371 H 0 0 0 0 0 0 -1.1514 5.3138 2.2794 H 0 0 0 0 0 0 0.5317 5.1417 1.8240 H 0 0 0 0 0 0 -0.2211 9.2225 0.4866 H 0 0 0 0 0 0 0.0175 11.6731 0.3681 H 0 0 0 0 0 0 0.9645 11.8006 4.5746 H 0 0 0 0 0 0 0.7280 9.3508 4.7087 H 0 0 0 0 0 0 0.8657 13.6743 3.1860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03532772 > -6.28675 > 0.000109695 > 1 > ZINC03532772-3918 $$$$ ZINC03533022 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.2851 13.4741 -1.5427 C 0 0 0 0 0 0 6.3952 12.5922 -1.6186 O 0 0 0 0 0 0 6.2110 11.2818 -1.2355 C 0 0 0 0 0 0 4.9943 10.7574 -0.7414 C 0 0 0 0 0 0 4.9006 9.4018 -0.3754 C 0 0 0 0 0 0 6.0088 8.5290 -0.5038 C 0 0 0 0 0 0 7.2371 9.0644 -0.9742 C 0 0 0 0 0 0 7.3206 10.4236 -1.3417 C 0 0 0 0 0 0 8.4883 8.2085 -1.0942 C 0 0 0 0 0 0 8.4449 6.9606 -0.2080 C 0 0 0 0 0 0 7.1363 6.2005 -0.4309 C 0 0 0 0 0 0 5.8966 7.0526 -0.0726 C 0 0 2 0 0 0 4.6270 6.3831 -0.6068 C 0 0 0 0 0 0 4.3539 6.2347 -1.7989 O 0 0 0 0 0 0 3.8727 6.0151 0.4299 N 0 0 0 0 0 0 4.4130 6.4082 1.5889 C 0 0 0 0 0 0 3.9040 6.3035 2.7008 O 0 0 0 0 0 0 5.6008 6.9627 1.3434 N 0 0 0 0 0 0 2.5410 5.4223 0.3032 C 0 0 0 0 0 0 2.6224 3.8925 0.3086 C 0 0 0 0 0 0 3.6979 3.3318 0.5179 O 0 0 0 0 0 0 1.4695 3.2498 0.0578 N 0 0 0 0 0 0 1.2199 1.8499 0.0025 C 0 0 0 0 0 0 0.0714 1.4245 -0.7005 C 0 0 0 0 0 0 -0.2514 0.0557 -0.7823 C 0 0 0 0 0 0 0.5679 -0.9001 -0.1524 C 0 0 0 0 0 0 1.7068 -0.4869 0.5624 C 0 0 0 0 0 0 2.0313 0.8809 0.6441 C 0 0 0 0 0 0 2.4859 -1.4075 1.1770 F 0 0 0 0 0 0 5.5861 14.4618 -1.8916 H 0 0 0 0 0 0 4.4639 13.1368 -2.1767 H 0 0 0 0 0 0 4.9307 13.5810 -0.5167 H 0 0 0 0 0 0 4.1168 11.3753 -0.6310 H 0 0 0 0 0 0 3.9574 9.0402 0.0060 H 0 0 0 0 0 0 8.2535 10.8251 -1.7099 H 0 0 0 0 0 0 8.5972 7.9175 -2.1400 H 0 0 0 0 0 0 9.3669 8.8050 -0.8442 H 0 0 0 0 0 0 9.3007 6.3199 -0.4227 H 0 0 0 0 0 0 8.5254 7.2491 0.8407 H 0 0 0 0 0 0 7.1358 5.2615 0.1254 H 0 0 0 0 0 0 7.0892 5.9172 -1.4847 H 0 0 0 0 0 0 6.1807 7.3712 2.0569 H 0 0 0 0 0 0 2.0631 5.7571 -0.6190 H 0 0 0 0 0 0 1.8987 5.7462 1.1237 H 0 0 0 0 0 0 0.6890 3.8416 -0.1760 H 0 0 0 0 0 0 -0.5695 2.1423 -1.1921 H 0 0 0 0 0 0 -1.1274 -0.2626 -1.3284 H 0 0 0 0 0 0 0.3259 -1.9511 -0.2105 H 0 0 0 0 0 0 2.9054 1.1599 1.2128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03533022 > 12_R_18_13_6_11 > -18.4626 > 0.000107745 > 1 > 12_R_18_13_6_11 > 12_R_18_13_6_11 > ZINC03533022-3919 $$$$ ZINC03533023 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2284 0.9462 2.4431 C 0 0 0 0 0 0 -6.4971 0.7852 1.2368 O 0 0 0 0 0 0 -5.1282 0.9334 1.2821 C 0 0 0 0 0 0 -4.3937 1.2138 2.4576 C 0 0 0 0 0 0 -2.9938 1.3467 2.4064 C 0 0 0 0 0 0 -2.2899 1.2088 1.1855 C 0 0 0 0 0 0 -3.0270 0.9202 0.0066 C 0 0 0 0 0 0 -4.4298 0.7878 0.0695 C 0 0 0 0 0 0 -2.3490 0.7102 -1.3407 C 0 0 0 0 0 0 -0.9048 1.2186 -1.4004 C 0 0 0 0 0 0 -0.1223 0.8142 -0.1460 C 0 0 0 0 0 0 -0.7598 1.3697 1.1483 C 0 0 1 0 0 0 -0.3650 2.8314 1.3935 C 0 0 0 0 0 0 -0.7048 3.7859 0.6924 O 0 0 0 0 0 0 0.3851 2.8927 2.4949 N 0 0 0 0 0 0 0.4922 1.6950 3.0780 C 0 0 0 0 0 0 1.0341 1.4542 4.1526 O 0 0 0 0 0 0 -0.1150 0.7886 2.3114 N 0 0 0 0 0 0 0.8711 4.1395 3.0870 C 0 0 0 0 0 0 2.2817 4.4683 2.5877 C 0 0 0 0 0 0 2.8561 3.7045 1.8116 O 0 0 0 0 0 0 2.8142 5.6049 3.0678 N 0 0 0 0 0 0 4.0844 6.1866 2.7953 C 0 0 0 0 0 0 4.8454 5.8988 1.6351 C 0 0 0 0 0 0 6.0872 6.5296 1.4232 C 0 0 0 0 0 0 6.5777 7.4584 2.3605 C 0 0 0 0 0 0 5.8228 7.7595 3.5081 C 0 0 0 0 0 0 4.5814 7.1300 3.7214 C 0 0 0 0 0 0 6.2880 8.6570 4.4081 F 0 0 0 0 0 0 -6.9371 0.2042 3.1876 H 0 0 0 0 0 0 -7.0978 1.9466 2.8578 H 0 0 0 0 0 0 -8.2906 0.8098 2.2405 H 0 0 0 0 0 0 -4.8809 1.3325 3.4129 H 0 0 0 0 0 0 -2.4668 1.5653 3.3231 H 0 0 0 0 0 0 -4.9889 0.5651 -0.8277 H 0 0 0 0 0 0 -2.9381 1.1889 -2.1243 H 0 0 0 0 0 0 -2.3654 -0.3598 -1.5520 H 0 0 0 0 0 0 -0.9105 2.3056 -1.4905 H 0 0 0 0 0 0 -0.4135 0.8439 -2.2988 H 0 0 0 0 0 0 -0.0886 -0.2747 -0.0968 H 0 0 0 0 0 0 0.9145 1.1447 -0.2355 H 0 0 0 0 0 0 -0.1920 -0.1835 2.5595 H 0 0 0 0 0 0 0.2015 4.9650 2.8398 H 0 0 0 0 0 0 0.8849 4.0638 4.1756 H 0 0 0 0 0 0 2.2525 6.0858 3.7516 H 0 0 0 0 0 0 4.4935 5.2022 0.8882 H 0 0 0 0 0 0 6.6618 6.3007 0.5376 H 0 0 0 0 0 0 7.5293 7.9440 2.2011 H 0 0 0 0 0 0 4.0231 7.3792 4.6112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03533023 > 12_S_18_13_6_11 > -21.2886 > 8.9219e-05 > 1 > 12_S_18_13_6_11 > 12_S_18_13_6_11 > ZINC03533023-3920 $$$$ ZINC03533496 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.9927 -2.6994 0.4866 C 0 0 0 0 0 0 -1.5217 -2.3582 0.2444 C 0 0 0 0 0 0 -1.4014 -0.9452 0.1873 O 0 0 0 0 0 0 -0.1413 -0.3856 0.1310 C 0 0 0 0 0 0 1.0252 -1.1440 -0.1461 C 0 0 0 0 0 0 2.2821 -0.5206 -0.2606 C 0 0 0 0 0 0 2.4038 0.8685 -0.0704 C 0 0 0 0 0 0 1.2597 1.6218 0.2480 C 0 0 0 0 0 0 -0.0141 1.0163 0.3086 C 0 0 0 0 0 0 -1.2111 1.8944 0.5289 C 0 0 0 0 0 0 -2.0081 1.6782 1.4406 O 0 0 0 0 0 0 -1.2863 2.8897 -0.3692 N 0 0 0 0 0 0 -2.2320 3.9315 -0.4847 C 0 0 0 0 0 0 -3.1661 4.2190 0.4265 N 0 0 0 0 0 0 -3.9539 5.3094 0.0543 C 0 0 0 0 0 0 -3.5902 5.8571 -1.1507 C 0 0 0 0 0 0 -2.2417 5.0158 -1.8677 S 0 0 0 0 0 0 3.7558 1.5497 -0.2224 C 0 0 0 0 0 0 4.0242 2.2340 -1.5023 N 0 0 0 0 0 0 5.3059 2.4450 -1.8969 C 0 0 0 0 0 0 6.3428 2.1629 -1.2971 O 0 0 0 0 0 0 5.2477 3.0947 -3.2272 C 0 0 0 0 0 0 6.2810 3.5220 -4.0775 C 0 0 0 0 0 0 5.8958 4.1174 -5.3033 C 0 0 0 0 0 0 4.5235 4.2674 -5.6396 C 0 0 0 0 0 0 3.5079 3.8249 -4.7573 C 0 0 0 0 0 0 3.9250 3.2376 -3.5510 C 0 0 0 0 0 0 3.1287 2.6847 -2.4279 C 0 0 0 0 0 0 1.8969 2.7072 -2.3900 O 0 0 0 0 0 0 -3.1420 -3.7774 0.5430 H 0 0 0 0 0 0 -3.3424 -2.2608 1.4217 H 0 0 0 0 0 0 -3.6196 -2.3126 -0.3170 H 0 0 0 0 0 0 -1.1907 -2.8062 -0.6935 H 0 0 0 0 0 0 -0.9126 -2.7628 1.0544 H 0 0 0 0 0 0 0.9782 -2.2101 -0.3040 H 0 0 0 0 0 0 3.1504 -1.1181 -0.4979 H 0 0 0 0 0 0 1.3528 2.6882 0.3981 H 0 0 0 0 0 0 -0.5716 2.8633 -1.0799 H 0 0 0 0 0 0 -4.7508 5.6281 0.7113 H 0 0 0 0 0 0 -4.0344 6.7006 -1.6564 H 0 0 0 0 0 0 3.8592 2.2837 0.5781 H 0 0 0 0 0 0 4.5286 0.8019 -0.0313 H 0 0 0 0 0 0 7.3197 3.3991 -3.8031 H 0 0 0 0 0 0 6.6550 4.4621 -5.9912 H 0 0 0 0 0 0 4.2514 4.7250 -6.5804 H 0 0 0 0 0 0 2.4586 3.9309 -4.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03533496 > 20.8944 > 6.8606e-05 > 1 > ZINC03533496-3921 $$$$ ZINC03533780 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.2451 7.3557 7.1904 C 0 0 0 0 0 0 -3.2963 6.8279 6.1080 C 0 0 0 0 0 0 -2.5517 5.5478 6.5508 C 0 0 0 0 0 0 -1.5387 4.9544 5.5322 C 0 0 2 0 0 0 -0.3951 5.9229 5.2118 C 0 0 0 0 0 0 0.4120 6.3617 6.0345 O 0 0 0 0 0 0 -0.4379 6.2236 3.9133 N 0 0 0 0 0 0 -1.4216 5.5660 3.2920 C 0 0 0 0 0 0 -1.6654 5.5770 2.0894 O 0 0 0 0 0 0 -2.1181 4.8824 4.2009 N 0 0 0 0 0 0 0.5339 7.0896 3.2472 C 0 0 0 0 0 0 0.1573 8.5565 3.4682 C 0 0 0 0 0 0 -1.0218 8.8724 3.6288 O 0 0 0 0 0 0 1.1701 9.4328 3.4903 N 0 0 0 0 0 0 1.0500 10.8400 3.6108 C 0 0 0 0 0 0 0.5119 11.4651 4.7686 C 0 0 0 0 0 0 0.4355 12.8729 4.8235 C 0 0 0 0 0 0 0.9085 13.6616 3.7563 C 0 0 0 0 0 0 1.4758 13.0388 2.6276 C 0 0 0 0 0 0 1.5538 11.6357 2.5565 C 0 0 0 0 0 0 2.2757 10.9028 1.1658 Cl 0 0 0 0 0 0 0.8207 15.1723 3.8314 C 0 0 0 0 0 0 0.0284 10.6670 5.9701 C 0 0 0 0 0 0 -0.9726 3.6049 6.0138 C 0 0 0 0 0 0 -1.1214 2.4187 5.2512 C 0 0 0 0 0 0 -0.6052 1.1941 5.7179 C 0 0 0 0 0 0 0.0642 1.1339 6.9533 C 0 0 0 0 0 0 0.2169 2.3011 7.7227 C 0 0 0 0 0 0 -0.2996 3.5251 7.2567 C 0 0 0 0 0 0 -4.7562 8.2573 6.8510 H 0 0 0 0 0 0 -5.0075 6.6185 7.4441 H 0 0 0 0 0 0 -3.7036 7.6075 8.1029 H 0 0 0 0 0 0 -2.5825 7.6141 5.8558 H 0 0 0 0 0 0 -3.8713 6.6375 5.2011 H 0 0 0 0 0 0 -3.2920 4.7829 6.7878 H 0 0 0 0 0 0 -2.0352 5.7561 7.4888 H 0 0 0 0 0 0 -2.9217 4.3224 3.9728 H 0 0 0 0 0 0 1.5344 6.8915 3.6351 H 0 0 0 0 0 0 0.5660 6.8939 2.1742 H 0 0 0 0 0 0 2.0701 9.0921 3.1921 H 0 0 0 0 0 0 0.0153 13.3526 5.6963 H 0 0 0 0 0 0 1.8556 13.6324 1.8093 H 0 0 0 0 0 0 1.6882 15.5748 4.3549 H 0 0 0 0 0 0 0.7855 15.6132 2.8347 H 0 0 0 0 0 0 -0.0778 15.4818 4.3662 H 0 0 0 0 0 0 0.6466 9.7851 6.1392 H 0 0 0 0 0 0 0.0607 11.2674 6.8791 H 0 0 0 0 0 0 -1.0011 10.3422 5.8183 H 0 0 0 0 0 0 -1.6291 2.4221 4.2984 H 0 0 0 0 0 0 -0.7235 0.2980 5.1258 H 0 0 0 0 0 0 0.4608 0.1942 7.3101 H 0 0 0 0 0 0 0.7327 2.2595 8.6713 H 0 0 0 0 0 0 -0.1637 4.4112 7.8608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03533780 > 4_S_10_5_24_3 > -28.4284 > 9.78998e-05 > 1 > 4_S_10_5_24_3 > 4_S_10_5_24_3 > ZINC03533780-3922 $$$$ ZINC03533787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.7595 -6.8553 0.2254 C 0 0 0 0 0 0 6.2832 -7.0564 -0.1319 C 0 0 0 0 0 0 6.0563 -7.1845 -1.6467 C 0 0 0 0 0 0 4.6489 -7.3600 -1.9692 N 0 0 0 0 0 0 3.9450 -8.4958 -2.1131 C 0 0 0 0 0 0 2.6601 -8.3270 -2.4068 N 0 0 0 0 0 0 2.4941 -6.9610 -2.4689 N 0 0 0 0 0 0 3.6951 -6.4340 -2.1965 C 0 0 0 0 0 0 4.0267 -4.7061 -2.1323 S 0 0 0 0 0 0 2.5463 -4.1873 -1.2046 C 0 0 1 0 0 0 1.6753 -4.6291 -1.6887 H 0 0 0 0 0 0 2.6528 -4.7194 0.2287 C 0 0 0 0 0 0 3.7199 -4.3270 1.0702 C 0 0 0 0 0 0 3.8135 -4.8294 2.3819 C 0 0 0 0 0 0 2.8457 -5.7326 2.8601 C 0 0 0 0 0 0 1.7869 -6.1363 2.0247 C 0 0 0 0 0 0 1.6915 -5.6333 0.7130 C 0 0 0 0 0 0 2.2913 -2.6671 -1.2591 C 0 0 0 0 0 0 2.5349 -2.0477 -2.2933 O 0 0 0 0 0 0 1.7940 -2.0978 -0.1443 N 0 0 0 0 0 0 1.4665 -0.7414 0.1204 C 0 0 0 0 0 0 1.2381 0.2255 -0.8894 C 0 0 0 0 0 0 0.9008 1.5484 -0.5422 C 0 0 0 0 0 0 0.7812 1.9160 0.8100 C 0 0 0 0 0 0 0.9956 0.9589 1.8179 C 0 0 0 0 0 0 1.3331 -0.3648 1.4745 C 0 0 0 0 0 0 0.4562 3.1869 1.1417 F 0 0 0 0 0 0 4.5607 -9.6912 -1.9519 O 0 0 0 0 0 0 7.8897 -6.7682 1.3044 H 0 0 0 0 0 0 8.3662 -7.6951 -0.1149 H 0 0 0 0 0 0 8.1561 -5.9476 -0.2307 H 0 0 0 0 0 0 5.7045 -6.2186 0.2577 H 0 0 0 0 0 0 5.9084 -7.9487 0.3718 H 0 0 0 0 0 0 6.6124 -8.0346 -2.0439 H 0 0 0 0 0 0 6.4285 -6.3022 -2.1683 H 0 0 0 0 0 0 4.4750 -3.6426 0.7072 H 0 0 0 0 0 0 4.6326 -4.5275 3.0193 H 0 0 0 0 0 0 2.9200 -6.1231 3.8651 H 0 0 0 0 0 0 1.0503 -6.8390 2.3877 H 0 0 0 0 0 0 0.8821 -5.9647 0.0764 H 0 0 0 0 0 0 1.7213 -2.7356 0.6359 H 0 0 0 0 0 0 1.3090 -0.0222 -1.9379 H 0 0 0 0 0 0 0.7306 2.2839 -1.3142 H 0 0 0 0 0 0 0.8995 1.2455 2.8545 H 0 0 0 0 0 0 1.4940 -1.0848 2.2637 H 0 0 0 0 0 0 3.8965 -10.3458 -2.1037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03533787 > 10_S_9_18_12_11 > -6.77138 > 0.000144549 > 1 > 10_S_9_18_12_11 > 10_S_9_18_12_11 > ZINC03533787-3923 $$$$ ZINC03533815 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.1884 1.3959 1.7313 C 0 0 0 0 0 0 -1.3161 0.0819 0.9776 C 0 0 0 0 0 0 -1.8086 -1.0544 1.6539 C 0 0 0 0 0 0 -1.9412 -2.2823 0.9800 C 0 0 0 0 0 0 -1.5774 -2.3811 -0.3749 C 0 0 0 0 0 0 -1.0843 -1.2532 -1.0571 C 0 0 0 0 0 0 -0.9578 -0.0109 -0.3904 C 0 0 0 0 0 0 -0.4443 1.1527 -1.0225 N 0 0 0 0 0 0 -0.4169 1.4896 -2.3248 C 0 0 0 0 0 0 -0.7990 0.7655 -3.2425 O 0 0 0 0 0 0 0.1620 2.8694 -2.6545 C 0 0 0 0 0 0 -0.4769 3.8988 -1.7739 C 0 0 0 0 0 0 -0.0306 4.2065 -0.5488 N 0 0 0 0 0 0 -0.7983 5.1960 0.0733 C 0 0 0 0 0 0 -1.8490 5.6240 -0.6983 C 0 0 0 0 0 0 -1.9061 4.8129 -2.2387 S 0 0 0 0 0 0 -0.4404 5.6778 1.4458 C 0 0 0 0 0 0 -0.3593 7.0902 1.4805 O 0 0 0 0 0 0 -0.0887 7.6993 2.6426 C 0 0 0 0 0 0 0.0831 7.0930 3.7017 O 0 0 0 0 0 0 -0.0281 9.1845 2.5219 C 0 0 0 0 0 0 -0.2170 9.8434 1.2828 C 0 0 0 0 0 0 -0.1534 11.2486 1.2031 C 0 0 0 0 0 0 0.1030 12.0187 2.3570 C 0 0 0 0 0 0 0.2898 11.3675 3.5931 C 0 0 0 0 0 0 0.2257 9.9623 3.6744 C 0 0 0 0 0 0 0.1650 13.5357 2.2868 C 0 0 0 0 0 0 0.5886 14.0269 1.0304 O 0 0 0 0 0 0 -1.7691 2.1763 1.2379 H 0 0 0 0 0 0 -1.5538 1.3053 2.7545 H 0 0 0 0 0 0 -0.1458 1.7119 1.7745 H 0 0 0 0 0 0 -2.0892 -0.9917 2.6953 H 0 0 0 0 0 0 -2.3195 -3.1490 1.5026 H 0 0 0 0 0 0 -1.6731 -3.3234 -0.8944 H 0 0 0 0 0 0 -0.8012 -1.3653 -2.0931 H 0 0 0 0 0 0 -0.1586 1.8968 -0.4008 H 0 0 0 0 0 0 1.2414 2.8673 -2.5038 H 0 0 0 0 0 0 -0.0283 3.1155 -3.6994 H 0 0 0 0 0 0 -2.5837 6.3775 -0.4554 H 0 0 0 0 0 0 -1.1870 5.3384 2.1653 H 0 0 0 0 0 0 0.5158 5.2562 1.7599 H 0 0 0 0 0 0 -0.4090 9.2835 0.3789 H 0 0 0 0 0 0 -0.2972 11.7373 0.2499 H 0 0 0 0 0 0 0.4846 11.9436 4.4860 H 0 0 0 0 0 0 0.3740 9.4809 4.6312 H 0 0 0 0 0 0 -0.8235 13.9371 2.5130 H 0 0 0 0 0 0 0.8466 13.9077 3.0531 H 0 0 0 0 0 0 0.6258 14.9702 1.0703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03533815 > -2.23797 > 0.00012274 > 1 > ZINC03533815-3924 $$$$ ZINC03533830 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2428 6.9358 0.7208 C 0 0 0 0 0 0 -2.8800 8.1560 1.0220 C 0 0 0 0 0 0 -3.8107 8.2277 2.0741 C 0 0 0 0 0 0 -4.1057 7.0778 2.8276 C 0 0 0 0 0 0 -3.4693 5.8578 2.5273 C 0 0 0 0 0 0 -2.5346 5.7710 1.4755 C 0 0 0 0 0 0 -1.9632 4.5380 1.2543 O 0 0 0 0 0 0 -1.0167 4.4126 0.2015 C 0 0 0 0 0 0 -0.5675 2.9888 0.1978 C 0 0 0 0 0 0 -1.2268 1.7919 0.2362 C 0 0 0 0 0 0 -0.2244 0.7822 0.1987 C 0 0 0 0 0 0 0.9791 1.4288 0.1374 C 0 0 0 0 0 0 0.7777 2.7809 0.1322 O 0 0 0 0 0 0 2.3553 0.8984 0.0797 C 0 0 0 0 0 0 2.5553 -0.3156 0.0739 O 0 0 0 0 0 0 3.3053 1.8439 0.0136 N 0 0 0 0 0 0 4.6612 1.7302 -0.0205 C 0 0 0 0 0 0 5.5498 2.7661 -0.2861 C 0 0 0 0 0 0 6.9131 2.3345 -0.1883 C 0 0 0 0 0 0 7.0457 1.0289 0.1062 C 0 0 0 0 0 0 5.5308 0.2251 0.3105 S 0 0 0 0 0 0 8.4305 0.5424 0.2389 C 0 0 0 0 0 0 9.2432 1.8580 0.1441 C 0 0 0 0 0 0 8.2572 2.9745 -0.3063 C 0 0 0 0 0 0 5.1200 4.1679 -0.5928 C 0 0 0 0 0 0 4.0563 4.6495 -0.2149 O 0 0 0 0 0 0 5.9293 4.8545 -1.3893 N 0 0 0 0 0 0 -4.4207 9.4012 2.3601 F 0 0 0 0 0 0 -1.5346 6.9236 -0.0931 H 0 0 0 0 0 0 -2.6568 9.0424 0.4472 H 0 0 0 0 0 0 -4.8199 7.1345 3.6354 H 0 0 0 0 0 0 -3.6985 4.9773 3.1097 H 0 0 0 0 0 0 -0.1655 5.0753 0.3667 H 0 0 0 0 0 0 -1.4694 4.6594 -0.7597 H 0 0 0 0 0 0 -2.2982 1.6645 0.2913 H 0 0 0 0 0 0 -0.3527 -0.2906 0.2164 H 0 0 0 0 0 0 2.9448 2.7906 -0.0076 H 0 0 0 0 0 0 8.5878 0.0250 1.1861 H 0 0 0 0 0 0 8.6731 -0.1400 -0.5764 H 0 0 0 0 0 0 9.6183 2.1048 1.1383 H 0 0 0 0 0 0 10.1103 1.7696 -0.5112 H 0 0 0 0 0 0 8.3449 3.8621 0.3216 H 0 0 0 0 0 0 8.4604 3.2645 -1.3372 H 0 0 0 0 0 0 6.7614 4.4156 -1.7444 H 0 0 0 0 0 0 5.6599 5.7886 -1.6504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03533830 > 17.1785 > 7.68443e-05 > 1 > ZINC03533830-3925 $$$$ ZINC03533886 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 16.6531 -2.4362 10.1389 C 0 0 0 0 0 0 16.1845 -1.1842 9.3901 C 0 0 0 0 0 0 15.1380 -1.5087 8.3420 C 0 0 0 0 0 0 13.7694 -1.4944 8.6783 C 0 0 0 0 0 0 12.7972 -1.7980 7.7061 C 0 0 0 0 0 0 13.1832 -2.1158 6.3857 C 0 0 0 0 0 0 14.5541 -2.1388 6.0552 C 0 0 0 0 0 0 15.5270 -1.8352 7.0272 C 0 0 0 0 0 0 12.2791 -2.4236 5.4371 N 0 0 0 0 0 0 10.9818 -2.0067 5.1602 C 0 0 0 0 0 0 10.2678 -1.1621 5.9112 N 0 0 0 0 0 0 9.0049 -0.9339 5.3841 N 0 0 0 0 0 0 8.8018 -1.6092 4.2473 C 0 0 0 0 0 0 10.1604 -2.5953 3.7246 S 0 0 0 0 0 0 7.3167 -1.5640 3.2983 S 0 0 0 0 0 0 6.3651 -0.3607 4.2938 C 0 0 0 0 0 0 4.9684 -0.0424 3.7573 C 0 0 0 0 0 0 4.3150 0.8459 4.2975 O 0 0 0 0 0 0 4.5484 -0.7676 2.7056 N 0 0 0 0 0 0 3.3240 -0.7150 1.9841 C 0 0 0 0 0 0 2.1496 -0.0674 2.4671 C 0 0 0 0 0 0 0.9580 -0.0637 1.7066 C 0 0 0 0 0 0 0.9671 -0.7213 0.4681 C 0 0 0 0 0 0 2.0953 -1.3575 -0.0027 C 0 0 0 0 0 0 3.2914 -1.3769 0.7317 C 0 0 0 0 0 0 1.8330 -1.9127 -1.2132 O 0 0 0 0 0 0 0.4924 -1.6012 -1.4954 C 0 0 0 0 0 0 -0.0403 -0.8559 -0.4308 O 0 0 0 0 0 0 15.8213 -2.9222 10.6497 H 0 0 0 0 0 0 17.0940 -3.1616 9.4546 H 0 0 0 0 0 0 17.4038 -2.1847 10.8882 H 0 0 0 0 0 0 17.0345 -0.6959 8.9116 H 0 0 0 0 0 0 15.7749 -0.4599 10.0955 H 0 0 0 0 0 0 13.4572 -1.2530 9.6838 H 0 0 0 0 0 0 11.7552 -1.7874 7.9899 H 0 0 0 0 0 0 14.8763 -2.3826 5.0537 H 0 0 0 0 0 0 16.5732 -1.8546 6.7594 H 0 0 0 0 0 0 12.6749 -2.9523 4.6769 H 0 0 0 0 0 0 6.9244 0.5735 4.3580 H 0 0 0 0 0 0 6.2575 -0.7386 5.3112 H 0 0 0 0 0 0 5.2442 -1.4136 2.3611 H 0 0 0 0 0 0 2.1341 0.4300 3.4249 H 0 0 0 0 0 0 0.0668 0.4274 2.0677 H 0 0 0 0 0 0 4.1573 -1.8846 0.3339 H 0 0 0 0 0 0 -0.0796 -2.5215 -1.6197 H 0 0 0 0 0 0 0.4380 -1.0159 -2.4142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03533886 > -1.63283 > 8.32258e-05 > 1 > ZINC03533886-3926 $$$$ ZINC03535896 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.9692 -5.0864 2.7762 C 0 0 0 0 0 0 2.4589 -4.7099 1.3725 C 0 0 1 0 0 0 1.5697 -5.3002 1.1411 H 0 0 0 0 0 0 2.0176 -3.2376 1.2982 C 0 0 0 0 0 0 1.4106 -2.7376 2.2431 O 0 0 0 0 0 0 2.3220 -2.5856 0.1609 N 0 0 0 0 0 0 2.0595 -1.2456 -0.2332 C 0 0 0 0 0 0 1.6112 -0.2324 0.6500 C 0 0 0 0 0 0 1.3877 1.0753 0.1765 C 0 0 0 0 0 0 1.6129 1.3863 -1.1766 C 0 0 0 0 0 0 2.0650 0.3878 -2.0584 C 0 0 0 0 0 0 2.2896 -0.9205 -1.5878 C 0 0 0 0 0 0 1.3401 2.9882 -1.7534 Cl 0 0 0 0 0 0 3.4984 -4.9309 0.4161 O 0 0 0 0 0 0 3.6250 -6.1135 -0.2190 C 0 0 0 0 0 0 2.8761 -7.0714 -0.0322 O 0 0 0 0 0 0 4.7580 -6.1214 -1.1866 C 0 0 0 0 0 0 5.7064 -5.0714 -1.2341 C 0 0 0 0 0 0 6.7707 -5.1162 -2.1541 C 0 0 0 0 0 0 6.8946 -6.2031 -3.0387 C 0 0 0 0 0 0 5.9501 -7.2499 -3.0187 C 0 0 0 0 0 0 4.8926 -7.2089 -2.0790 C 0 0 0 0 0 0 6.1421 -8.3267 -3.9252 N 0 0 0 0 0 0 5.2221 -9.1591 -4.4412 C 0 0 0 0 0 0 4.0163 -9.0915 -4.2201 O 0 0 0 0 0 0 5.7485 -10.2311 -5.3854 C 0 0 0 0 0 0 3.8323 -4.4834 3.0595 H 0 0 0 0 0 0 2.1960 -4.9335 3.5303 H 0 0 0 0 0 0 3.2617 -6.1354 2.8201 H 0 0 0 0 0 0 2.7997 -3.1644 -0.5131 H 0 0 0 0 0 0 1.4353 -0.4260 1.6971 H 0 0 0 0 0 0 1.0439 1.8424 0.8547 H 0 0 0 0 0 0 2.2387 0.6283 -3.0969 H 0 0 0 0 0 0 2.6357 -1.6718 -2.2828 H 0 0 0 0 0 0 5.6394 -4.2296 -0.5598 H 0 0 0 0 0 0 7.4960 -4.3157 -2.1796 H 0 0 0 0 0 0 7.7174 -6.2189 -3.7386 H 0 0 0 0 0 0 4.1730 -8.0147 -2.0303 H 0 0 0 0 0 0 7.0797 -8.4465 -4.2719 H 0 0 0 0 0 0 6.4919 -10.8521 -4.8858 H 0 0 0 0 0 0 4.9342 -10.8773 -5.7151 H 0 0 0 0 0 0 6.1993 -9.7772 -6.2676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03535896 > 2_S_14_4_1_3 > -15.1471 > 8.69052e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03535896-3927 $$$$ ZINC03535897 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.9250 1.9261 2.7483 C 0 0 0 0 0 0 1.4659 2.2713 1.3191 C 0 0 2 0 0 0 1.4428 3.3565 1.1994 H 0 0 0 0 0 0 0.0313 1.7872 1.0447 C 0 0 0 0 0 0 -0.8225 1.8901 1.9231 O 0 0 0 0 0 0 -0.1989 1.2849 -0.1826 N 0 0 0 0 0 0 -1.3901 0.7663 -0.7587 C 0 0 0 0 0 0 -1.3802 0.5387 -2.1522 C 0 0 0 0 0 0 -2.5158 0.0153 -2.8003 C 0 0 0 0 0 0 -3.6717 -0.2913 -2.0594 C 0 0 0 0 0 0 -3.6897 -0.0760 -0.6695 C 0 0 0 0 0 0 -2.5555 0.4476 -0.0186 C 0 0 0 0 0 0 -5.0608 -0.9339 -2.8536 Cl 0 0 0 0 0 0 2.3500 1.6586 0.3772 O 0 0 0 0 0 0 3.4394 2.3059 -0.0834 C 0 0 0 0 0 0 3.7515 3.4452 0.2599 O 0 0 0 0 0 0 4.2080 1.4958 -1.0697 C 0 0 0 0 0 0 3.9246 0.1269 -1.2940 C 0 0 0 0 0 0 4.6779 -0.6114 -2.2260 C 0 0 0 0 0 0 5.7141 0.0094 -2.9471 C 0 0 0 0 0 0 6.0001 1.3761 -2.7507 C 0 0 0 0 0 0 5.2519 2.1090 -1.7988 C 0 0 0 0 0 0 7.0704 1.9382 -3.4967 N 0 0 0 0 0 0 7.2527 3.2184 -3.8621 C 0 0 0 0 0 0 6.4693 4.1323 -3.6209 O 0 0 0 0 0 0 8.5190 3.5109 -4.6552 C 0 0 0 0 0 0 1.9174 0.8492 2.9182 H 0 0 0 0 0 0 2.9352 2.2899 2.9355 H 0 0 0 0 0 0 1.2723 2.3840 3.4928 H 0 0 0 0 0 0 0.6147 1.3038 -0.7786 H 0 0 0 0 0 0 -0.5039 0.7680 -2.7410 H 0 0 0 0 0 0 -2.5030 -0.1518 -3.8672 H 0 0 0 0 0 0 -4.5756 -0.3147 -0.0996 H 0 0 0 0 0 0 -2.6079 0.5882 1.0502 H 0 0 0 0 0 0 3.1401 -0.3762 -0.7468 H 0 0 0 0 0 0 4.4620 -1.6579 -2.3863 H 0 0 0 0 0 0 6.2801 -0.5735 -3.6591 H 0 0 0 0 0 0 5.4729 3.1515 -1.6148 H 0 0 0 0 0 0 7.7513 1.2848 -3.8475 H 0 0 0 0 0 0 8.5080 2.9777 -5.6055 H 0 0 0 0 0 0 8.5947 4.5782 -4.8661 H 0 0 0 0 0 0 9.4031 3.2141 -4.0911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03535897 > 2_R_14_4_1_3 > -15.1476 > 0.000132697 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03535897-3928 $$$$ ZINC03536391 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.3263 2.6270 -0.5909 C 0 0 0 0 0 0 -6.0720 2.2428 -0.0465 O 0 0 0 0 0 0 -5.3130 1.2944 -0.7037 C 0 0 0 0 0 0 -5.6904 0.7643 -1.9668 C 0 0 0 0 0 0 -4.8860 -0.1818 -2.6296 C 0 0 0 0 0 0 -3.6857 -0.6148 -2.0320 C 0 0 0 0 0 0 -3.3026 -0.1018 -0.7829 C 0 0 0 0 0 0 -4.0994 0.8530 -0.1035 C 0 0 0 0 0 0 -3.6411 1.3632 1.2289 C 0 0 0 0 0 0 -4.3681 1.8719 2.0814 O 0 0 0 0 0 0 -2.3164 1.2074 1.4036 O 0 0 0 0 0 0 -1.7077 1.6338 2.6201 C 0 0 0 0 0 0 -0.2011 1.3654 2.5698 C 0 0 0 0 0 0 0.4420 1.3737 3.6165 O 0 0 0 0 0 0 0.3197 1.1337 1.3509 N 0 0 0 0 0 0 1.6523 0.8333 0.9609 C 0 0 0 0 0 0 2.7857 1.0388 1.7962 C 0 0 0 0 0 0 4.0858 0.7308 1.3389 C 0 0 0 0 0 0 4.2337 0.2220 0.0384 C 0 0 0 0 0 0 3.1342 0.0267 -0.7853 C 0 0 0 0 0 0 1.8331 0.3278 -0.3489 C 0 0 0 0 0 0 3.5381 -0.5208 -2.1268 C 0 0 0 0 0 0 5.0430 -0.8406 -1.9561 C 0 0 0 0 0 0 5.5154 -0.1692 -0.6439 C 0 0 0 0 0 0 -2.6731 -1.7781 -2.8142 Cl 0 0 0 0 0 0 -5.2619 -0.6649 -3.8254 N 0 0 0 0 0 0 -7.2080 3.1194 -1.5569 H 0 0 0 0 0 0 -7.9958 1.7723 -0.6964 H 0 0 0 0 0 0 -7.8052 3.3376 0.0827 H 0 0 0 0 0 0 -6.5985 1.0834 -2.4530 H 0 0 0 0 0 0 -2.3852 -0.4705 -0.3497 H 0 0 0 0 0 0 -2.1368 1.0993 3.4698 H 0 0 0 0 0 0 -1.8690 2.7014 2.7796 H 0 0 0 0 0 0 -0.3706 1.1209 0.6163 H 0 0 0 0 0 0 2.6855 1.4390 2.7935 H 0 0 0 0 0 0 4.9437 0.8860 1.9765 H 0 0 0 0 0 0 0.9945 0.1661 -1.0102 H 0 0 0 0 0 0 2.9556 -1.4047 -2.3893 H 0 0 0 0 0 0 3.3795 0.2419 -2.8898 H 0 0 0 0 0 0 5.1506 -1.9202 -1.8432 H 0 0 0 0 0 0 5.6401 -0.5504 -2.8208 H 0 0 0 0 0 0 6.1035 0.7267 -0.8457 H 0 0 0 0 0 0 6.1072 -0.8438 -0.0241 H 0 0 0 0 0 0 -4.7333 -1.4285 -4.2281 H 0 0 0 0 0 0 -6.1998 -0.5400 -4.1759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03536391 > 17.6584 > 9.4664e-05 > 1 > ZINC03536391-3929 $$$$ ZINC03537448 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.2312 1.5900 6.8688 C 0 0 0 0 0 0 8.1862 2.3399 6.0638 C 0 0 0 0 0 0 8.0044 2.0414 4.6979 C 0 0 0 0 0 0 7.0373 2.7288 3.9399 C 0 0 0 0 0 0 6.2290 3.7226 4.5423 C 0 0 0 0 0 0 6.4247 4.0256 5.9067 C 0 0 0 0 0 0 7.3916 3.3394 6.6671 C 0 0 0 0 0 0 7.5874 3.7423 8.3359 Cl 0 0 0 0 0 0 5.2463 4.4728 3.8374 N 0 0 0 0 0 0 4.6122 4.1724 2.6915 C 0 0 0 0 0 0 4.7833 3.1341 2.0523 O 0 0 0 0 0 0 3.6074 5.2187 2.1978 C 0 0 0 0 0 0 2.7745 4.6657 1.1296 N 0 0 0 0 0 0 1.5853 4.0951 1.3280 C 0 0 0 0 0 0 1.0145 3.9613 2.4112 O 0 0 0 0 0 0 1.0134 3.6749 -0.0273 C 0 0 2 0 0 0 -0.3699 4.2985 -0.2932 C 0 0 0 0 0 0 -1.4702 3.4734 0.3846 C 0 0 0 0 0 0 -1.4856 2.1494 -0.1313 O 0 0 0 0 0 0 -0.2827 1.4801 -0.1655 C 0 0 0 0 0 0 0.9702 2.1476 -0.1282 C 0 0 0 0 0 0 2.1626 1.3858 -0.1945 C 0 0 0 0 0 0 2.1106 -0.0165 -0.2996 C 0 0 0 0 0 0 0.8670 -0.6714 -0.3478 C 0 0 0 0 0 0 -0.3227 0.0773 -0.2850 C 0 0 0 0 0 0 2.0318 4.2760 -0.8720 N 0 0 0 0 0 0 3.0298 4.8196 -0.1742 C 0 0 0 0 0 0 3.9994 5.3883 -0.6661 O 0 0 0 0 0 0 9.9712 2.2838 7.2688 H 0 0 0 0 0 0 8.7630 1.0682 7.7039 H 0 0 0 0 0 0 9.7536 0.8523 6.2595 H 0 0 0 0 0 0 8.6072 1.2835 4.2189 H 0 0 0 0 0 0 6.9389 2.4797 2.8934 H 0 0 0 0 0 0 5.8291 4.7845 6.3916 H 0 0 0 0 0 0 4.9418 5.3210 4.2868 H 0 0 0 0 0 0 4.1547 6.0943 1.8447 H 0 0 0 0 0 0 2.9862 5.5529 3.0305 H 0 0 0 0 0 0 -0.4086 5.3336 0.0496 H 0 0 0 0 0 0 -0.5675 4.3189 -1.3653 H 0 0 0 0 0 0 -1.3478 3.4423 1.4675 H 0 0 0 0 0 0 -2.4437 3.9259 0.1957 H 0 0 0 0 0 0 3.1300 1.8667 -0.1531 H 0 0 0 0 0 0 3.0265 -0.5885 -0.3418 H 0 0 0 0 0 0 0.8243 -1.7475 -0.4313 H 0 0 0 0 0 0 -1.2771 -0.4269 -0.3244 H 0 0 0 0 0 0 2.0239 4.2261 -1.8773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03537448 > 16_S_26_14_21_17 > -36.8661 > 8.56804e-05 > 1 > 16_S_26_14_21_17 > 16_S_26_14_21_17 > ZINC03537448-3930 $$$$ ZINC03537450 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.4935 3.6077 8.1721 C 0 0 0 0 0 0 7.3614 3.3278 6.6867 C 0 0 0 0 0 0 6.3924 4.0137 5.9238 C 0 0 0 0 0 0 6.2477 3.7592 4.5429 C 0 0 0 0 0 0 7.1048 2.8189 3.9227 C 0 0 0 0 0 0 8.0723 2.1339 4.6815 C 0 0 0 0 0 0 8.2026 2.3825 6.0598 C 0 0 0 0 0 0 9.5243 1.4376 7.0543 Br 0 0 0 0 0 0 5.2623 4.5051 3.8410 N 0 0 0 0 0 0 4.6578 4.2200 2.6754 C 0 0 0 0 0 0 4.8670 3.2029 2.0138 O 0 0 0 0 0 0 3.6368 5.2534 2.1881 C 0 0 0 0 0 0 2.7985 4.6846 1.1326 N 0 0 0 0 0 0 1.6239 4.0910 1.3500 C 0 0 0 0 0 0 1.0737 3.9467 2.4426 O 0 0 0 0 0 0 1.0392 3.6582 0.0042 C 0 0 2 0 0 0 -0.3604 4.2536 -0.2402 C 0 0 0 0 0 0 -1.4329 3.4079 0.4564 C 0 0 0 0 0 0 -1.4301 2.0828 -0.0567 O 0 0 0 0 0 0 -0.2147 1.4377 -0.1102 C 0 0 0 0 0 0 1.0250 2.1303 -0.0946 C 0 0 0 0 0 0 2.2312 1.3924 -0.1802 C 0 0 0 0 0 0 2.2056 -0.0107 -0.2828 C 0 0 0 0 0 0 0.9748 -0.6905 -0.3093 C 0 0 0 0 0 0 -0.2285 0.0342 -0.2274 C 0 0 0 0 0 0 2.0320 4.2788 -0.8567 N 0 0 0 0 0 0 3.0300 4.8426 -0.1752 C 0 0 0 0 0 0 3.9798 5.4306 -0.6827 O 0 0 0 0 0 0 8.4955 3.9722 8.4009 H 0 0 0 0 0 0 6.7760 4.3566 8.5073 H 0 0 0 0 0 0 7.3225 2.6956 8.7450 H 0 0 0 0 0 0 5.7508 4.7340 6.4099 H 0 0 0 0 0 0 7.0440 2.6108 2.8648 H 0 0 0 0 0 0 8.7206 1.4147 4.2035 H 0 0 0 0 0 0 4.9270 5.3311 4.3092 H 0 0 0 0 0 0 4.1719 6.1320 1.8241 H 0 0 0 0 0 0 3.0205 5.5867 3.0246 H 0 0 0 0 0 0 -0.4142 5.2883 0.1016 H 0 0 0 0 0 0 -0.5755 4.2681 -1.3091 H 0 0 0 0 0 0 -1.2927 3.3815 1.5373 H 0 0 0 0 0 0 -2.4182 3.8404 0.2823 H 0 0 0 0 0 0 3.1893 1.8926 -0.1559 H 0 0 0 0 0 0 3.1320 -0.5644 -0.3400 H 0 0 0 0 0 0 0.9524 -1.7674 -0.3910 H 0 0 0 0 0 0 -1.1731 -0.4891 -0.2504 H 0 0 0 0 0 0 2.0094 4.2278 -1.8618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03537450 > 16_S_26_14_21_17 > -40.5425 > 8.95024e-05 > 1 > 16_S_26_14_21_17 > 16_S_26_14_21_17 > ZINC03537450-3931 $$$$ ZINC03537457 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.0305 -7.2986 -7.0822 C 0 0 0 0 0 0 2.1718 -6.1745 -6.9641 O 0 0 0 0 0 0 2.0956 -5.5284 -5.7476 C 0 0 0 0 0 0 2.8009 -5.9433 -4.5908 C 0 0 0 0 0 0 2.6734 -5.2353 -3.3804 C 0 0 0 0 0 0 1.8500 -4.0942 -3.2992 C 0 0 0 0 0 0 1.1341 -3.6852 -4.4490 C 0 0 0 0 0 0 1.2592 -4.3933 -5.6599 C 0 0 0 0 0 0 0.3683 -3.8595 -7.0405 Cl 0 0 0 0 0 0 1.7557 -3.4408 -2.0393 N 0 0 0 0 0 0 1.4074 -2.1703 -1.7760 C 0 0 0 0 0 0 1.1225 -1.3378 -2.6367 O 0 0 0 0 0 0 1.3980 -1.7758 -0.2955 C 0 0 0 0 0 0 1.3757 -0.3197 -0.1550 N 0 0 0 0 0 0 2.4699 0.4356 -0.0487 C 0 0 0 0 0 0 3.6348 0.0352 -0.0472 O 0 0 0 0 0 0 2.0408 1.8933 0.1176 C 0 0 1 0 0 0 2.6288 2.4930 1.4134 C 0 0 0 0 0 0 2.6659 4.0195 1.3440 C 0 0 0 0 0 0 3.4757 4.4330 0.2535 O 0 0 0 0 0 0 3.1173 3.9355 -0.9774 C 0 0 0 0 0 0 2.3975 2.7211 -1.1245 C 0 0 0 0 0 0 2.0126 2.3023 -2.4225 C 0 0 0 0 0 0 2.3747 3.0552 -3.5549 C 0 0 0 0 0 0 3.1206 4.2377 -3.4034 C 0 0 0 0 0 0 3.4893 4.6739 -2.1175 C 0 0 0 0 0 0 0.6084 1.6759 0.2256 N 0 0 0 0 0 0 0.2656 0.3993 0.0467 C 0 0 0 0 0 0 -0.8827 -0.0302 0.0950 O 0 0 0 0 0 0 4.0678 -7.0325 -6.8743 H 0 0 0 0 0 0 2.7226 -8.1074 -6.4182 H 0 0 0 0 0 0 2.9867 -7.6772 -8.1034 H 0 0 0 0 0 0 3.4488 -6.8057 -4.6054 H 0 0 0 0 0 0 3.2258 -5.5758 -2.5166 H 0 0 0 0 0 0 0.4732 -2.8319 -4.4272 H 0 0 0 0 0 0 2.0494 -3.9815 -1.2420 H 0 0 0 0 0 0 2.2751 -2.1909 0.2036 H 0 0 0 0 0 0 0.5248 -2.2232 0.1821 H 0 0 0 0 0 0 2.0806 2.1539 2.2929 H 0 0 0 0 0 0 3.6575 2.1532 1.5494 H 0 0 0 0 0 0 1.6610 4.4310 1.2373 H 0 0 0 0 0 0 3.0831 4.4296 2.2638 H 0 0 0 0 0 0 1.4507 1.3898 -2.5681 H 0 0 0 0 0 0 2.0862 2.7182 -4.5405 H 0 0 0 0 0 0 3.4056 4.8134 -4.2720 H 0 0 0 0 0 0 4.0513 5.5889 -2.0008 H 0 0 0 0 0 0 -0.0643 2.4168 0.3335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC03537457 > 17_R_27_15_22_18 > -26.075 > 0.000114753 > 1 > 17_R_27_15_22_18 > 17_R_27_15_22_18 > ZINC03537457-3932 $$$$ ZINC03537458 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.9143 0.6093 6.1816 C 0 0 0 0 0 0 9.1337 1.6391 6.7696 O 0 0 0 0 0 0 8.1993 2.2834 5.9858 C 0 0 0 0 0 0 7.9933 2.0012 4.6128 C 0 0 0 0 0 0 7.0204 2.7003 3.8728 C 0 0 0 0 0 0 6.2238 3.6925 4.4910 C 0 0 0 0 0 0 6.4381 3.9825 5.8539 C 0 0 0 0 0 0 7.4111 3.2846 6.5950 C 0 0 0 0 0 0 7.6284 3.6741 8.2639 Cl 0 0 0 0 0 0 5.2357 4.4521 3.8040 N 0 0 0 0 0 0 4.5893 4.1644 2.6617 C 0 0 0 0 0 0 4.7539 3.1326 2.0104 O 0 0 0 0 0 0 3.5803 5.2164 2.1890 C 0 0 0 0 0 0 2.7392 4.6764 1.1205 N 0 0 0 0 0 0 1.5513 4.1037 1.3212 C 0 0 0 0 0 0 0.9900 3.9553 2.4074 O 0 0 0 0 0 0 0.9679 3.7018 -0.0348 C 0 0 2 0 0 0 -0.4170 4.3299 -0.2809 C 0 0 0 0 0 0 -1.5123 3.4972 0.3958 C 0 0 0 0 0 0 -1.5333 2.1798 -0.1362 O 0 0 0 0 0 0 -0.3314 1.5101 -0.1898 C 0 0 0 0 0 0 0.9224 2.1760 -0.1552 C 0 0 0 0 0 0 2.1135 1.4142 -0.2426 C 0 0 0 0 0 0 2.0592 0.0135 -0.3655 C 0 0 0 0 0 0 0.8147 -0.6398 -0.4107 C 0 0 0 0 0 0 -0.3737 0.1089 -0.3272 C 0 0 0 0 0 0 1.9799 4.3131 -0.8798 N 0 0 0 0 0 0 2.9840 4.8467 -0.1832 C 0 0 0 0 0 0 3.9507 5.4202 -0.6753 O 0 0 0 0 0 0 9.2891 -0.2054 5.8139 H 0 0 0 0 0 0 10.5294 0.9914 5.3658 H 0 0 0 0 0 0 10.5860 0.1947 6.9332 H 0 0 0 0 0 0 8.5722 1.2516 4.0965 H 0 0 0 0 0 0 6.9093 2.4602 2.8257 H 0 0 0 0 0 0 5.8535 4.7398 6.3542 H 0 0 0 0 0 0 4.9365 5.2964 4.2648 H 0 0 0 0 0 0 4.1243 6.0967 1.8425 H 0 0 0 0 0 0 2.9656 5.5399 3.0306 H 0 0 0 0 0 0 -0.4518 5.3606 0.0751 H 0 0 0 0 0 0 -0.6237 4.3639 -1.3510 H 0 0 0 0 0 0 -1.3808 3.4527 1.4772 H 0 0 0 0 0 0 -2.4870 3.9528 0.2208 H 0 0 0 0 0 0 3.0816 1.8938 -0.2041 H 0 0 0 0 0 0 2.9741 -0.5588 -0.4240 H 0 0 0 0 0 0 0.7701 -1.7147 -0.5080 H 0 0 0 0 0 0 -1.3290 -0.3939 -0.3645 H 0 0 0 0 0 0 1.9634 4.2766 -1.8857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC03537458 > 17_S_27_15_22_18 > -31.4545 > 0.000133918 > 1 > 17_S_27_15_22_18 > 17_S_27_15_22_18 > ZINC03537458-3933 $$$$ ZINC03538131 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.4888 -6.6043 11.3579 C 0 0 0 0 0 0 11.3636 -6.5331 10.1196 C 0 0 0 0 0 0 10.8562 -5.9643 8.9321 C 0 0 0 0 0 0 11.6462 -5.8851 7.7673 C 0 0 0 0 0 0 12.9703 -6.3887 7.8032 C 0 0 0 0 0 0 13.4809 -6.9572 8.9859 C 0 0 0 0 0 0 12.6844 -7.0317 10.1432 C 0 0 0 0 0 0 13.3440 -7.7357 11.5759 Cl 0 0 0 0 0 0 11.0629 -5.3133 6.6586 O 0 0 0 0 0 0 11.8385 -5.2189 5.4655 C 0 0 0 0 0 0 10.9865 -4.5680 4.4222 C 0 0 0 0 0 0 9.7291 -4.1746 4.6643 N 0 0 0 0 0 0 9.2205 -4.2589 5.5286 H 0 0 0 0 0 0 9.3349 -3.6549 3.4995 C 0 0 0 0 0 0 10.2857 -3.7135 2.5631 N 0 0 0 0 0 0 11.3746 -4.3148 3.1706 N 0 0 0 0 0 0 7.7213 -2.9892 3.2993 S 0 0 0 0 0 0 7.8834 -2.3744 1.5852 C 0 0 0 0 0 0 6.6372 -1.6848 1.0288 C 0 0 0 0 0 0 6.7168 -1.0870 -0.0409 O 0 0 0 0 0 0 5.5185 -1.7783 1.7692 N 0 0 0 0 0 0 4.2170 -1.2551 1.5353 C 0 0 0 0 0 0 3.7678 -0.7964 0.2628 C 0 0 0 0 0 0 2.4549 -0.3011 0.0919 C 0 0 0 0 0 0 1.6092 -0.2820 1.2105 C 0 0 0 0 0 0 2.0322 -0.7321 2.4424 C 0 0 0 0 0 0 3.3301 -1.2290 2.6401 C 0 0 0 0 0 0 1.0242 -0.6082 3.3430 O 0 0 0 0 0 0 -0.0570 -0.0574 2.6346 C 0 0 0 0 0 0 0.3224 0.1392 1.2967 O 0 0 0 0 0 0 10.3593 -7.6408 11.6708 H 0 0 0 0 0 0 10.9493 -6.0538 12.1789 H 0 0 0 0 0 0 9.5011 -6.1795 11.1781 H 0 0 0 0 0 0 9.8466 -5.5815 8.9088 H 0 0 0 0 0 0 13.6191 -6.3540 6.9415 H 0 0 0 0 0 0 14.4907 -7.3398 9.0083 H 0 0 0 0 0 0 12.1381 -6.2062 5.1105 H 0 0 0 0 0 0 12.7307 -4.6107 5.6219 H 0 0 0 0 0 0 8.1331 -3.2064 0.9258 H 0 0 0 0 0 0 8.7144 -1.6696 1.5359 H 0 0 0 0 0 0 5.6594 -2.2561 2.6476 H 0 0 0 0 0 0 4.4114 -0.8204 -0.6035 H 0 0 0 0 0 0 2.1113 0.0495 -0.8698 H 0 0 0 0 0 0 3.6298 -1.5739 3.6182 H 0 0 0 0 0 0 -0.3372 0.8984 3.0789 H 0 0 0 0 0 0 -0.9081 -0.7381 2.6769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03538131 > -8.68818 > 0.000116097 > 1 > ZINC03538131-3934 $$$$ ZINC03544034 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9915 7.6642 -1.7119 C 0 0 0 0 0 0 3.0840 6.4615 -0.7722 C 0 0 0 0 0 0 1.9309 5.6599 -0.9586 O 0 0 0 0 0 0 1.9156 4.5104 -0.1307 C 0 0 0 0 0 0 0.6230 3.7765 -0.2926 C 0 0 0 0 0 0 0.4251 2.4835 -0.8822 C 0 0 0 0 0 0 1.2312 1.4795 -1.4693 C 0 0 0 0 0 0 0.6593 0.2850 -1.9618 C 0 0 0 0 0 0 -0.7326 0.0689 -1.8789 C 0 0 0 0 0 0 -1.5593 1.0525 -1.3023 C 0 0 0 0 0 0 -0.9673 2.2311 -0.8206 C 0 0 0 0 0 0 -1.6028 3.2993 -0.2303 O 0 0 0 0 0 0 -0.6282 4.2203 0.0886 C 0 0 0 0 0 0 -1.0244 5.4651 0.7541 C 0 0 0 0 0 0 -0.2273 6.2563 1.2575 O 0 0 0 0 0 0 -2.3548 5.6287 0.7600 O 0 0 0 0 0 0 -2.9241 6.7845 1.3656 C 0 0 0 0 0 0 -4.4488 6.7393 1.2366 C 0 0 0 0 0 0 -5.1105 7.6457 1.7366 O 0 0 0 0 0 0 -4.9496 5.6845 0.5670 N 0 0 0 0 0 0 -6.2878 5.3385 0.2717 C 0 0 0 0 0 0 -6.4471 4.1582 -0.4851 C 0 0 0 0 0 0 -7.7413 3.7263 -0.8314 C 0 0 0 0 0 0 -8.8452 4.4843 -0.4112 C 0 0 0 0 0 0 -8.6003 5.6462 0.3399 C 0 0 0 0 0 0 -7.3594 6.0565 0.6697 N 0 0 0 0 0 0 -10.4527 3.9995 -0.8077 Cl 0 0 0 0 0 0 2.9391 7.3433 -2.7523 H 0 0 0 0 0 0 2.1008 8.2556 -1.4985 H 0 0 0 0 0 0 3.8600 8.3138 -1.6030 H 0 0 0 0 0 0 3.1444 6.8019 0.2629 H 0 0 0 0 0 0 3.9853 5.8854 -0.9870 H 0 0 0 0 0 0 2.0543 4.7964 0.9133 H 0 0 0 0 0 0 2.7565 3.8661 -0.3913 H 0 0 0 0 0 0 2.2968 1.6344 -1.5437 H 0 0 0 0 0 0 1.2929 -0.4700 -2.4080 H 0 0 0 0 0 0 -1.1619 -0.8486 -2.2587 H 0 0 0 0 0 0 -2.6260 0.9103 -1.2282 H 0 0 0 0 0 0 -2.6593 6.8344 2.4234 H 0 0 0 0 0 0 -2.5552 7.6922 0.8845 H 0 0 0 0 0 0 -4.2393 5.0521 0.2322 H 0 0 0 0 0 0 -5.5945 3.5785 -0.8068 H 0 0 0 0 0 0 -7.8847 2.8263 -1.4109 H 0 0 0 0 0 0 -9.4178 6.2616 0.6858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03544034 > -37.185 > 0.000117434 > 1 > ZINC03544034-3935 $$$$ ZINC03545057 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.9664 -1.7574 -1.5485 C 0 0 0 0 0 0 -3.3870 -2.5415 -0.3642 C 0 0 0 0 0 0 -1.9480 -2.9785 -0.6067 C 0 0 0 0 0 0 -1.7152 -4.2657 -1.1370 C 0 0 0 0 0 0 -0.4035 -4.7165 -1.3737 C 0 0 0 0 0 0 0.6869 -3.8773 -1.0844 C 0 0 0 0 0 0 0.4642 -2.5908 -0.5600 C 0 0 0 0 0 0 -0.8486 -2.1311 -0.3096 C 0 0 0 0 0 0 -1.0722 -0.8866 0.1602 N 0 0 0 0 0 0 -0.4986 -0.0835 1.1159 C 0 0 0 0 0 0 -1.1878 1.0151 1.3533 N 0 0 0 0 0 0 -0.6084 1.7794 2.2734 C 0 0 0 0 0 0 0.5069 1.5234 2.9551 N 0 0 0 0 0 0 1.0452 0.3822 2.5924 C 0 0 0 0 0 0 0.6264 -0.4794 1.6929 N 0 0 0 0 0 0 2.1919 0.0524 3.2395 N 0 0 0 0 0 0 -1.3071 3.0959 2.5812 C 0 0 0 0 0 0 -0.4061 4.1590 2.8594 O 0 0 0 0 0 0 0.3916 4.6122 1.8805 C 0 0 0 0 0 0 0.3389 4.2135 0.7158 O 0 0 0 0 0 0 1.3518 5.6361 2.3676 C 0 0 0 0 0 0 0.8847 6.7246 3.1456 C 0 0 0 0 0 0 1.7805 7.7073 3.6082 C 0 0 0 0 0 0 3.1496 7.6194 3.3006 C 0 0 0 0 0 0 3.6231 6.5422 2.5301 C 0 0 0 0 0 0 2.7367 5.5505 2.0634 C 0 0 0 0 0 0 3.4117 4.2350 1.1619 Cl 0 0 0 0 0 0 -0.4312 6.8594 3.4435 F 0 0 0 0 0 0 -4.9974 -1.4616 -1.3535 H 0 0 0 0 0 0 -3.3917 -0.8526 -1.7472 H 0 0 0 0 0 0 -3.9593 -2.3604 -2.4571 H 0 0 0 0 0 0 -3.9998 -3.4244 -0.1788 H 0 0 0 0 0 0 -3.4480 -1.9505 0.5504 H 0 0 0 0 0 0 -2.5468 -4.9159 -1.3659 H 0 0 0 0 0 0 -0.2343 -5.7038 -1.7787 H 0 0 0 0 0 0 1.6960 -4.2157 -1.2671 H 0 0 0 0 0 0 1.3140 -1.9564 -0.3546 H 0 0 0 0 0 0 -1.9620 -0.5128 -0.1183 H 0 0 0 0 0 0 2.7453 -0.6701 2.8107 H 0 0 0 0 0 0 2.6671 0.8037 3.7095 H 0 0 0 0 0 0 -1.9594 3.3732 1.7515 H 0 0 0 0 0 0 -1.9477 2.9495 3.4504 H 0 0 0 0 0 0 1.4084 8.5333 4.1970 H 0 0 0 0 0 0 3.8353 8.3751 3.6558 H 0 0 0 0 0 0 4.6761 6.4686 2.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03545057 > -220.044 > 0.000159998 > 1 > ZINC03545057-3936 $$$$ ZINC03545072 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.4924 1.6984 -5.2701 C 0 0 0 0 0 0 -7.2198 2.8479 -4.2917 C 0 0 0 0 0 0 -8.3338 3.0126 -3.2655 C 0 0 0 0 0 0 -9.3661 3.9369 -3.5346 C 0 0 0 0 0 0 -10.4135 4.1286 -2.6150 C 0 0 0 0 0 0 -10.4369 3.3910 -1.4181 C 0 0 0 0 0 0 -9.4146 2.4639 -1.1436 C 0 0 0 0 0 0 -8.3532 2.2696 -2.0562 C 0 0 0 0 0 0 -7.3883 1.3580 -1.8168 N 0 0 0 0 0 0 -6.6423 0.9903 -0.7237 C 0 0 0 0 0 0 -5.6631 0.1582 -1.0182 N 0 0 0 0 0 0 -4.9584 -0.1823 0.0563 C 0 0 0 0 0 0 -5.1374 0.2252 1.3091 N 0 0 0 0 0 0 -6.1495 1.0567 1.4065 C 0 0 0 0 0 0 -6.9575 1.4871 0.4635 N 0 0 0 0 0 0 -6.3940 1.5273 2.6561 N 0 0 0 0 0 0 -3.7725 -1.0837 -0.1811 C 0 0 0 0 0 0 -2.5681 -0.3369 -0.1835 O 0 0 0 0 0 0 -1.4068 -0.9828 -0.2812 C 0 0 0 0 0 0 -1.3364 -2.2064 -0.3832 O 0 0 0 0 0 0 -0.2362 -0.0547 -0.2402 C 0 0 0 0 0 0 -0.3814 1.2268 0.3393 C 0 0 0 0 0 0 0.7188 2.0985 0.3923 C 0 0 0 0 0 0 1.9397 1.6626 -0.1384 C 0 0 0 0 0 0 2.0986 0.4523 -0.6972 N 0 0 0 0 0 0 1.0459 -0.3923 -0.7515 C 0 0 0 0 0 0 1.3727 -1.9006 -1.5345 Cl 0 0 0 0 0 0 -6.6852 1.6053 -5.9968 H 0 0 0 0 0 0 -7.5842 0.7447 -4.7499 H 0 0 0 0 0 0 -8.4184 1.8657 -5.8212 H 0 0 0 0 0 0 -7.1092 3.7793 -4.8482 H 0 0 0 0 0 0 -6.2653 2.6992 -3.7855 H 0 0 0 0 0 0 -9.3585 4.5055 -4.4529 H 0 0 0 0 0 0 -11.1990 4.8393 -2.8284 H 0 0 0 0 0 0 -11.2398 3.5314 -0.7097 H 0 0 0 0 0 0 -9.4552 1.8992 -0.2238 H 0 0 0 0 0 0 -6.9749 0.9940 -2.6572 H 0 0 0 0 0 0 -7.2767 1.9874 2.8039 H 0 0 0 0 0 0 -5.9566 1.0460 3.4232 H 0 0 0 0 0 0 -3.8885 -1.6044 -1.1329 H 0 0 0 0 0 0 -3.7437 -1.8417 0.6033 H 0 0 0 0 0 0 -1.3230 1.5539 0.7570 H 0 0 0 0 0 0 0.6309 3.0806 0.8341 H 0 0 0 0 0 0 2.8097 2.3023 -0.1161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03545072 > -254.713 > 7.93209e-05 > 1 > ZINC03545072-3937 $$$$ ZINC03545091 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8441 4.0890 -5.3552 C 0 0 0 0 0 0 6.9516 3.6856 -4.3735 C 0 0 0 0 0 0 7.2801 4.7948 -3.3822 C 0 0 0 0 0 0 8.3387 5.6776 -3.6860 C 0 0 0 0 0 0 8.6833 6.7146 -2.7996 C 0 0 0 0 0 0 7.9654 6.8778 -1.6018 C 0 0 0 0 0 0 6.9055 6.0054 -1.2929 C 0 0 0 0 0 0 6.5565 4.9549 -2.1715 C 0 0 0 0 0 0 5.5198 4.1358 -1.8998 N 0 0 0 0 0 0 5.0486 3.4922 -0.7814 C 0 0 0 0 0 0 4.0840 2.6327 -1.0438 N 0 0 0 0 0 0 3.6466 2.0251 0.0551 C 0 0 0 0 0 0 4.0720 2.1933 1.3026 N 0 0 0 0 0 0 5.0426 3.0762 1.3660 C 0 0 0 0 0 0 5.5897 3.7730 0.3950 N 0 0 0 0 0 0 5.5437 3.2971 2.6081 N 0 0 0 0 0 0 2.4959 1.0674 -0.1305 C 0 0 0 0 0 0 1.2585 1.7515 -0.0923 O 0 0 0 0 0 0 0.1457 1.0672 -0.3262 C 0 0 0 0 0 0 0.1033 -0.1379 -0.5760 O 0 0 0 0 0 0 -1.0515 1.8990 -0.2567 C 0 0 0 0 0 0 -2.3708 1.5671 -0.4375 C 0 0 0 0 0 0 -3.1268 2.7602 -0.2558 C 0 0 0 0 0 0 -2.1992 3.7188 0.0209 C 0 0 0 0 0 0 -0.9341 3.2320 0.0283 O 0 0 0 0 0 0 -2.5961 5.5463 0.3647 Br 0 0 0 0 0 0 4.9173 4.3301 -4.8342 H 0 0 0 0 0 0 6.1359 4.9656 -5.9345 H 0 0 0 0 0 0 5.6320 3.2821 -6.0569 H 0 0 0 0 0 0 7.8535 3.4280 -4.9299 H 0 0 0 0 0 0 6.6736 2.7772 -3.8378 H 0 0 0 0 0 0 8.8934 5.5623 -4.6055 H 0 0 0 0 0 0 9.4960 7.3851 -3.0395 H 0 0 0 0 0 0 8.2226 7.6739 -0.9189 H 0 0 0 0 0 0 6.3588 6.1537 -0.3732 H 0 0 0 0 0 0 5.0909 3.7560 -2.7252 H 0 0 0 0 0 0 4.9887 2.9798 3.3844 H 0 0 0 0 0 0 6.1151 4.1176 2.7219 H 0 0 0 0 0 0 2.5243 0.3075 0.6521 H 0 0 0 0 0 0 2.6123 0.5534 -1.0860 H 0 0 0 0 0 0 -2.7377 0.5782 -0.6726 H 0 0 0 0 0 0 -4.1959 2.9012 -0.3178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > ZINC03545091 > -228.8 > 0.000140371 > 1 > ZINC03545091-3938 $$$$ ZINC03545101 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.8313 4.2631 -5.3310 C 0 0 0 0 0 0 -7.8491 3.1177 -5.4053 C 0 0 0 0 0 0 -7.4497 2.0516 -6.4176 C 0 0 0 0 0 0 -7.9704 2.1365 -7.7268 C 0 0 0 0 0 0 -7.6345 1.1725 -8.6951 C 0 0 0 0 0 0 -6.7689 0.1165 -8.3594 C 0 0 0 0 0 0 -6.2414 0.0264 -7.0580 C 0 0 0 0 0 0 -6.5794 0.9838 -6.0750 C 0 0 0 0 0 0 -6.0513 0.9255 -4.8354 N 0 0 0 0 0 0 -5.7946 -0.0710 -3.9254 C 0 0 0 0 0 0 -5.4232 0.3874 -2.7474 N 0 0 0 0 0 0 -5.1695 -0.5959 -1.8846 C 0 0 0 0 0 0 -5.2901 -1.9028 -2.0895 N 0 0 0 0 0 0 -5.6814 -2.1671 -3.3152 C 0 0 0 0 0 0 -5.9524 -1.3334 -4.2945 N 0 0 0 0 0 0 -5.8289 -3.4855 -3.6031 N 0 0 0 0 0 0 -4.6988 -0.1801 -0.4993 C 0 0 0 0 0 0 -3.8363 0.9490 -0.5168 O 0 0 0 0 0 0 -2.6114 0.8323 -1.0532 C 0 0 0 0 0 0 -2.1658 -0.2329 -1.4837 O 0 0 0 0 0 0 -1.8653 2.1228 -1.0829 C 0 0 0 0 0 0 -2.0407 3.1070 -0.0747 C 0 0 0 0 0 0 -1.3245 4.3187 -0.1285 C 0 0 0 0 0 0 -0.4227 4.5667 -1.1784 C 0 0 0 0 0 0 -0.2363 3.5956 -2.1780 C 0 0 0 0 0 0 -0.9494 2.3818 -2.1338 C 0 0 0 0 0 0 -0.7485 1.4869 -3.1310 F 0 0 0 0 0 0 -2.8734 2.9069 0.9764 F 0 0 0 0 0 0 -7.1424 5.0146 -4.6052 H 0 0 0 0 0 0 -5.8457 3.9025 -5.0359 H 0 0 0 0 0 0 -6.7276 4.7567 -6.2978 H 0 0 0 0 0 0 -8.8265 3.5177 -5.6773 H 0 0 0 0 0 0 -7.9857 2.6652 -4.4224 H 0 0 0 0 0 0 -8.6330 2.9462 -7.9949 H 0 0 0 0 0 0 -8.0386 1.2443 -9.6946 H 0 0 0 0 0 0 -6.5041 -0.6246 -9.0988 H 0 0 0 0 0 0 -5.5692 -0.7856 -6.8222 H 0 0 0 0 0 0 -5.9899 1.8236 -4.3896 H 0 0 0 0 0 0 -5.3749 -4.1309 -2.9796 H 0 0 0 0 0 0 -5.8848 -3.7198 -4.5799 H 0 0 0 0 0 0 -4.2027 -1.0182 -0.0071 H 0 0 0 0 0 0 -5.5745 0.0637 0.1014 H 0 0 0 0 0 0 -1.4677 5.0564 0.6480 H 0 0 0 0 0 0 0.1260 5.4966 -1.2157 H 0 0 0 0 0 0 0.4538 3.7770 -2.9894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03545101 > -221.268 > 0.000125094 > 1 > ZINC03545101-3939 $$$$ ZINC03545137 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7966 -5.0032 -5.1921 C 0 0 0 0 0 0 1.8384 -5.4768 -4.0918 C 0 0 0 0 0 0 2.4170 -6.6240 -3.2731 C 0 0 0 0 0 0 2.0978 -7.9469 -3.6478 C 0 0 0 0 0 0 2.6030 -9.0394 -2.9193 C 0 0 0 0 0 0 3.4370 -8.8144 -1.8099 C 0 0 0 0 0 0 3.7645 -7.4991 -1.4319 C 0 0 0 0 0 0 3.2557 -6.3942 -2.1512 C 0 0 0 0 0 0 3.5926 -5.1317 -1.8168 N 0 0 0 0 0 0 3.7130 -4.4323 -0.6410 C 0 0 0 0 0 0 3.8843 -3.1379 -0.8214 N 0 0 0 0 0 0 3.9985 -2.4847 0.3313 C 0 0 0 0 0 0 3.9457 -2.9881 1.5598 N 0 0 0 0 0 0 3.7590 -4.2884 1.5414 C 0 0 0 0 0 0 3.6414 -5.0905 0.5067 N 0 0 0 0 0 0 3.6850 -4.8803 2.7608 N 0 0 0 0 0 0 4.1326 -0.9857 0.2310 C 0 0 0 0 0 0 2.8693 -0.3827 0.0164 O 0 0 0 0 0 0 2.8097 0.9319 -0.1982 C 0 0 0 0 0 0 3.8117 1.6468 -0.2090 O 0 0 0 0 0 0 1.4098 1.4178 -0.4186 C 0 0 0 0 0 0 0.3154 0.5141 -0.3828 C 0 0 0 0 0 0 -1.0027 0.9662 -0.5898 C 0 0 0 0 0 0 -1.2492 2.3273 -0.8359 C 0 0 0 0 0 0 -0.1772 3.2348 -0.8746 C 0 0 0 0 0 0 1.1434 2.7898 -0.6684 C 0 0 0 0 0 0 2.1387 3.7074 -0.7171 F 0 0 0 0 0 0 -2.5155 2.7614 -1.0353 F 0 0 0 0 0 0 2.3575 -4.1874 -5.7668 H 0 0 0 0 0 0 3.7390 -4.6477 -4.7750 H 0 0 0 0 0 0 3.0258 -5.8129 -5.8856 H 0 0 0 0 0 0 0.8998 -5.8006 -4.5430 H 0 0 0 0 0 0 1.5722 -4.6475 -3.4355 H 0 0 0 0 0 0 1.4607 -8.1298 -4.5007 H 0 0 0 0 0 0 2.3524 -10.0488 -3.2123 H 0 0 0 0 0 0 3.8304 -9.6488 -1.2485 H 0 0 0 0 0 0 4.4149 -7.3466 -0.5831 H 0 0 0 0 0 0 3.5617 -4.4977 -2.5957 H 0 0 0 0 0 0 3.7488 -5.8842 2.7876 H 0 0 0 0 0 0 3.9885 -4.3446 3.5560 H 0 0 0 0 0 0 4.8093 -0.7461 -0.5910 H 0 0 0 0 0 0 4.5806 -0.5941 1.1456 H 0 0 0 0 0 0 0.4677 -0.5393 -0.1961 H 0 0 0 0 0 0 -1.8289 0.2704 -0.5603 H 0 0 0 0 0 0 -0.3667 4.2806 -1.0637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03545137 > -221.179 > 9.59981e-05 > 1 > ZINC03545137-3940 $$$$ ZINC03545226 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.1440 -5.5121 5.1718 C 0 0 0 0 0 0 8.1600 -4.8589 4.2262 C 0 0 0 0 0 0 8.7094 -5.8397 3.1980 C 0 0 0 0 0 0 9.9170 -6.5116 3.4848 C 0 0 0 0 0 0 10.4675 -7.4206 2.5624 C 0 0 0 0 0 0 9.8087 -7.6664 1.3447 C 0 0 0 0 0 0 8.6017 -7.0047 1.0524 C 0 0 0 0 0 0 8.0443 -6.0843 1.9682 C 0 0 0 0 0 0 6.8700 -5.4740 1.7098 N 0 0 0 0 0 0 6.3160 -4.8511 0.6181 C 0 0 0 0 0 0 5.1957 -4.2143 0.8970 N 0 0 0 0 0 0 4.6852 -3.6097 -0.1719 C 0 0 0 0 0 0 5.1648 -3.6134 -1.4117 N 0 0 0 0 0 0 6.2878 -4.2914 -1.4947 C 0 0 0 0 0 0 6.9284 -4.9486 -0.5531 N 0 0 0 0 0 0 6.8484 -4.3340 -2.7309 N 0 0 0 0 0 0 3.4192 -2.8079 0.0554 C 0 0 0 0 0 0 3.8385 -1.1324 0.6249 S 0 0 0 0 0 0 2.3472 -0.1957 0.5492 C 0 0 0 0 0 0 1.1122 -0.7747 0.9061 C 0 0 0 0 0 0 -0.0670 -0.0072 0.8441 C 0 0 0 0 0 0 -0.0183 1.3384 0.4324 C 0 0 0 0 0 0 1.2232 1.9167 0.0578 C 0 0 0 0 0 0 2.4010 1.1486 0.1333 C 0 0 0 0 0 0 1.3036 3.2221 -0.3716 O 0 0 0 0 0 0 0.0566 3.7958 -0.7478 C 0 0 0 0 0 0 -0.9993 3.4744 0.3214 C 0 0 0 0 0 0 -1.1859 2.0652 0.3971 O 0 0 0 0 0 0 6.7710 -4.7919 5.9002 H 0 0 0 0 0 0 6.2876 -5.9073 4.6251 H 0 0 0 0 0 0 7.5965 -6.3380 5.7215 H 0 0 0 0 0 0 8.9884 -4.4528 4.8077 H 0 0 0 0 0 0 7.7138 -4.0008 3.7218 H 0 0 0 0 0 0 10.4289 -6.3306 4.4185 H 0 0 0 0 0 0 11.3935 -7.9289 2.7893 H 0 0 0 0 0 0 10.2250 -8.3641 0.6334 H 0 0 0 0 0 0 8.1043 -7.2119 0.1162 H 0 0 0 0 0 0 6.3670 -5.2171 2.5408 H 0 0 0 0 0 0 7.5952 -4.9911 -2.8804 H 0 0 0 0 0 0 6.2948 -4.0165 -3.5077 H 0 0 0 0 0 0 2.7935 -3.3080 0.7944 H 0 0 0 0 0 0 2.8469 -2.7443 -0.8706 H 0 0 0 0 0 0 1.0577 -1.7983 1.2430 H 0 0 0 0 0 0 -1.0131 -0.4454 1.1252 H 0 0 0 0 0 0 3.3471 1.5916 -0.1407 H 0 0 0 0 0 0 0.1801 4.8741 -0.8484 H 0 0 0 0 0 0 -0.2489 3.4127 -1.7225 H 0 0 0 0 0 0 -0.6954 3.8611 1.2952 H 0 0 0 0 0 0 -1.9505 3.9435 0.0696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03545226 > -194.699 > 9.76328e-05 > 1 > ZINC03545226-3941 $$$$ ZINC03545242 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.6231 -6.8231 5.1639 C 0 0 0 0 0 0 -0.5691 -7.2418 4.1311 C 0 0 0 0 0 0 -1.0219 -8.4274 3.2882 C 0 0 0 0 0 0 -0.6467 -9.7258 3.6950 C 0 0 0 0 0 0 -1.0354 -10.8515 2.9457 C 0 0 0 0 0 0 -1.8081 -10.6846 1.7828 C 0 0 0 0 0 0 -2.1908 -9.3943 1.3723 C 0 0 0 0 0 0 -1.7988 -8.2562 2.1127 C 0 0 0 0 0 0 -2.1910 -7.0192 1.7452 N 0 0 0 0 0 0 -2.2706 -6.3335 0.5579 C 0 0 0 0 0 0 -2.5349 -5.0518 0.7147 N 0 0 0 0 0 0 -2.6050 -4.4113 -0.4484 C 0 0 0 0 0 0 -2.4356 -4.9162 -1.6660 N 0 0 0 0 0 0 -2.1708 -6.2021 -1.6231 C 0 0 0 0 0 0 -2.0783 -6.9913 -0.5760 N 0 0 0 0 0 0 -1.9756 -6.7937 -2.8293 N 0 0 0 0 0 0 -2.8384 -2.9231 -0.3727 C 0 0 0 0 0 0 -1.6136 -2.2307 -0.2171 O 0 0 0 0 0 0 -1.6338 -0.9025 -0.0858 C 0 0 0 0 0 0 -2.6846 -0.2588 -0.0988 O 0 0 0 0 0 0 -0.2593 -0.3142 0.0727 C 0 0 0 0 0 0 0.8750 -1.1265 -0.1912 C 0 0 0 0 0 0 2.1804 -0.6213 -0.0645 C 0 0 0 0 0 0 2.3752 0.7103 0.3297 C 0 0 0 0 0 0 1.2662 1.5311 0.5970 C 0 0 0 0 0 0 -0.0614 1.0404 0.4760 C 0 0 0 0 0 0 -1.1676 1.8247 0.7473 O 0 0 0 0 0 0 -1.0621 3.1356 1.0943 C 0 0 0 0 0 0 -0.3917 3.2929 2.2632 F 0 0 0 0 0 0 -0.4531 3.8647 0.1257 F 0 0 0 0 0 0 -2.5571 -6.5294 4.6844 H 0 0 0 0 0 0 -1.8455 -7.6416 5.8492 H 0 0 0 0 0 0 -1.2731 -5.9782 5.7574 H 0 0 0 0 0 0 0.3571 -7.5038 4.6439 H 0 0 0 0 0 0 -0.3134 -6.4009 3.4853 H 0 0 0 0 0 0 -0.0559 -9.8641 4.5886 H 0 0 0 0 0 0 -0.7425 -11.8418 3.2636 H 0 0 0 0 0 0 -2.1119 -11.5448 1.2050 H 0 0 0 0 0 0 -2.7927 -9.2864 0.4819 H 0 0 0 0 0 0 -2.2499 -6.3798 2.5182 H 0 0 0 0 0 0 -1.9755 -7.7996 -2.8521 H 0 0 0 0 0 0 -2.2529 -6.2802 -3.6483 H 0 0 0 0 0 0 -3.5008 -2.7071 0.4671 H 0 0 0 0 0 0 -3.3433 -2.5875 -1.2800 H 0 0 0 0 0 0 0.7642 -2.1547 -0.5044 H 0 0 0 0 0 0 3.0307 -1.2555 -0.2723 H 0 0 0 0 0 0 3.3758 1.1059 0.4285 H 0 0 0 0 0 0 1.4669 2.5475 0.8992 H 0 0 0 0 0 0 -2.0640 3.5397 1.2312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 M END > ZINC03545242 > -213.196 > 8.37592e-05 > 1 > ZINC03545242-3942 $$$$ ZINC03546255 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.1398 -6.7119 2.4547 C 0 0 0 0 0 0 -4.1738 -6.5522 0.9318 C 0 0 0 0 0 0 -3.2299 -5.5680 0.5419 O 0 0 0 0 0 0 -3.1055 -5.2734 -0.7581 C 0 0 0 0 0 0 -3.7464 -5.7829 -1.6753 O 0 0 0 0 0 0 -2.1585 -4.3296 -0.8223 N 0 0 0 0 0 0 -1.6808 -3.7037 -1.9110 C 0 0 0 0 0 0 -2.0363 -3.8998 -3.0707 O 0 0 0 0 0 0 -0.6060 -2.6598 -1.6451 C 0 0 0 0 0 0 -1.2773 -1.1898 -0.8208 S 0 0 0 0 0 0 0.2330 -0.1840 -0.5757 C 0 0 0 0 0 0 1.4058 -0.5752 -0.9807 N 0 0 0 0 0 0 2.5322 0.2085 -0.7143 C 0 0 0 0 0 0 3.7954 -0.2126 -1.1798 C 0 0 0 0 0 0 4.9449 0.5567 -0.9124 C 0 0 0 0 0 0 4.8363 1.7521 -0.1765 C 0 0 0 0 0 0 3.5775 2.1784 0.2913 C 0 0 0 0 0 0 2.4259 1.4065 0.0217 C 0 0 0 0 0 0 1.0678 1.8298 0.4978 C 0 0 0 0 0 0 0.9496 2.8534 1.1766 O 0 0 0 0 0 0 0.0227 1.0482 0.1149 N 0 0 0 0 0 0 -1.3362 1.4510 0.5405 C 0 0 0 0 0 0 -1.6841 0.9362 1.9023 C 0 0 0 0 0 0 -1.2026 1.1823 3.1582 C 0 0 0 0 0 0 -1.9438 0.3508 4.0425 C 0 0 0 0 0 0 -2.8211 -0.3440 3.2597 C 0 0 0 0 0 0 -2.6706 -0.0020 1.9512 O 0 0 0 0 0 0 6.4856 0.0337 -1.4843 Cl 0 0 0 0 0 0 -3.1522 -7.0239 2.7947 H 0 0 0 0 0 0 -4.3890 -5.7751 2.9534 H 0 0 0 0 0 0 -4.8580 -7.4646 2.7800 H 0 0 0 0 0 0 -5.1724 -6.2567 0.6060 H 0 0 0 0 0 0 -3.9394 -7.5015 0.4477 H 0 0 0 0 0 0 -1.7708 -4.0615 0.0645 H 0 0 0 0 0 0 -0.1511 -2.3619 -2.5908 H 0 0 0 0 0 0 0.1837 -3.0995 -1.0355 H 0 0 0 0 0 0 3.8896 -1.1292 -1.7438 H 0 0 0 0 0 0 5.7189 2.3406 0.0277 H 0 0 0 0 0 0 3.4967 3.0973 0.8552 H 0 0 0 0 0 0 -1.4084 2.5401 0.5659 H 0 0 0 0 0 0 -2.1092 1.1973 -0.1834 H 0 0 0 0 0 0 -0.4147 1.8801 3.4071 H 0 0 0 0 0 0 -1.8491 0.2737 5.1162 H 0 0 0 0 0 0 -3.5845 -1.0822 3.4607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03546255 > -40.9576 > 0.000121983 > 1 > ZINC03546255-3943 $$$$ ZINC03546671 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.7679 6.2558 -3.0320 C 0 0 0 0 0 0 -6.7316 6.0788 -1.5085 C 0 0 0 0 0 0 -6.8102 4.6698 -1.1182 N 0 0 0 0 0 0 -8.1823 4.2343 -0.8502 C 0 0 0 0 0 0 -8.5418 4.3494 0.6368 C 0 0 0 0 0 0 -5.7242 3.8501 -1.0152 C 0 0 0 0 0 0 -5.8371 2.5432 -0.4794 C 0 0 0 0 0 0 -4.7156 1.6980 -0.3707 C 0 0 0 0 0 0 -3.4425 2.1371 -0.7853 C 0 0 0 0 0 0 -3.3178 3.4303 -1.3383 C 0 0 0 0 0 0 -4.4419 4.2730 -1.4453 C 0 0 0 0 0 0 -2.2609 1.2174 -0.6740 C 0 0 0 0 0 0 -2.3813 -0.0054 -0.7532 O 0 0 0 0 0 0 -1.0863 1.8012 -0.4098 N 0 0 0 0 0 0 0.0562 1.0267 -0.2236 N 0 0 0 0 0 0 1.3403 1.5468 -0.1347 C 0 0 0 0 0 0 1.5984 2.8721 -0.2196 C 0 0 0 0 0 0 2.9660 3.5110 -0.0687 C 0 0 0 0 0 0 3.8730 2.6080 1.2286 S 0 0 0 0 0 0 5.3001 2.9363 1.1020 O 0 0 0 0 0 0 3.1718 2.8115 2.5042 O 0 0 0 0 0 0 3.6302 0.9137 0.7358 C 0 0 0 0 0 0 2.4019 0.5396 0.1378 C 0 0 0 0 0 0 2.2445 -0.8170 -0.2448 C 0 0 0 0 0 0 3.2654 -1.7597 -0.0106 C 0 0 0 0 0 0 4.4690 -1.3667 0.6030 C 0 0 0 0 0 0 4.6544 -0.0224 0.9769 C 0 0 0 0 0 0 3.0893 -3.0477 -0.3835 F 0 0 0 0 0 0 -6.7062 7.3105 -3.3000 H 0 0 0 0 0 0 -5.9403 5.7407 -3.5191 H 0 0 0 0 0 0 -7.6941 5.8621 -3.4511 H 0 0 0 0 0 0 -7.5611 6.6312 -1.0640 H 0 0 0 0 0 0 -5.8362 6.5390 -1.0896 H 0 0 0 0 0 0 -8.8812 4.8347 -1.4349 H 0 0 0 0 0 0 -8.3320 3.2135 -1.2033 H 0 0 0 0 0 0 -7.8857 3.7417 1.2595 H 0 0 0 0 0 0 -8.4631 5.3805 0.9817 H 0 0 0 0 0 0 -9.5654 4.0190 0.8132 H 0 0 0 0 0 0 -6.7835 2.1584 -0.1345 H 0 0 0 0 0 0 -4.8352 0.7042 0.0379 H 0 0 0 0 0 0 -2.3651 3.7871 -1.7001 H 0 0 0 0 0 0 -4.2940 5.2484 -1.8803 H 0 0 0 0 0 0 -1.0015 2.7913 -0.2432 H 0 0 0 0 0 0 -0.1243 0.0308 -0.1362 H 0 0 0 0 0 0 0.8029 3.5733 -0.4172 H 0 0 0 0 0 0 3.5365 3.4565 -0.9940 H 0 0 0 0 0 0 2.8983 4.5482 0.2540 H 0 0 0 0 0 0 1.3470 -1.1584 -0.7380 H 0 0 0 0 0 0 5.2462 -2.0958 0.7803 H 0 0 0 0 0 0 5.5724 0.3006 1.4472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03546671 > -6.12796 > 8.58608e-05 > 1 > ZINC03546671-3944 $$$$ ZINC03548288 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.7683 -1.5327 3.8494 C 0 0 0 0 0 0 0.4691 -1.0229 3.6250 C 0 0 0 0 0 0 0.3142 0.3686 3.5453 C 0 0 0 0 0 0 1.3877 1.2228 3.6769 C 0 0 0 0 0 0 2.6881 0.7436 3.9000 C 0 0 0 0 0 0 2.8830 -0.6565 3.9960 C 0 0 0 0 0 0 4.2155 -1.1054 4.2086 N 0 0 0 0 0 0 4.6766 -2.3084 4.5940 C 0 0 0 0 0 0 3.9678 -3.2797 4.8451 O 0 0 0 0 0 0 6.1912 -2.4476 4.7315 C 0 0 0 0 0 0 7.1236 -0.8928 4.5122 S 0 0 0 0 0 0 8.7749 -1.3992 4.9337 C 0 0 0 0 0 0 9.5992 -0.3918 5.2022 N 0 0 0 0 0 0 10.8709 -0.6721 5.5221 C 0 0 0 0 0 0 11.3248 -2.0132 5.5704 C 0 0 0 0 0 0 12.6017 -2.6402 5.8763 C 0 0 0 0 0 0 12.5173 -4.0105 5.7664 C 0 0 0 0 0 0 10.9495 -4.6066 5.3050 S 0 0 0 0 0 0 10.3162 -2.9723 5.2458 C 0 0 0 0 0 0 9.0212 -2.7043 4.9196 N 0 0 0 0 0 0 13.6515 -4.9526 6.0102 C 0 0 0 0 0 0 15.0100 -4.2312 5.9995 C 0 0 0 0 0 0 14.9517 -2.9135 6.7946 C 0 0 0 0 0 0 13.8853 -1.9436 6.2463 C 0 0 0 0 0 0 11.6511 0.3820 5.7777 N 0 0 0 0 0 0 0.9650 2.5069 3.5554 O 0 0 0 0 0 0 -0.4220 2.4355 3.3438 C 0 0 0 0 0 0 -0.8173 1.0877 3.3368 O 0 0 0 0 0 0 1.8846 -2.6046 3.8982 H 0 0 0 0 0 0 -0.3783 -1.6828 3.5154 H 0 0 0 0 0 0 3.5078 1.4396 3.9985 H 0 0 0 0 0 0 4.9450 -0.4138 4.1031 H 0 0 0 0 0 0 6.4059 -2.8535 5.7206 H 0 0 0 0 0 0 6.5357 -3.1811 4.0021 H 0 0 0 0 0 0 13.5050 -5.4342 6.9776 H 0 0 0 0 0 0 13.6476 -5.7503 5.2664 H 0 0 0 0 0 0 15.7886 -4.8875 6.3895 H 0 0 0 0 0 0 15.2852 -4.0032 4.9688 H 0 0 0 0 0 0 14.7117 -3.1512 7.8320 H 0 0 0 0 0 0 15.9279 -2.4277 6.8120 H 0 0 0 0 0 0 13.7027 -1.1634 6.9860 H 0 0 0 0 0 0 14.2865 -1.4421 5.3646 H 0 0 0 0 0 0 12.6443 0.2721 5.9019 H 0 0 0 0 0 0 11.2931 1.3131 5.6309 H 0 0 0 0 0 0 -0.6707 2.8945 2.3862 H 0 0 0 0 0 0 -0.9420 2.9646 4.1434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03548288 > -52.1047 > 8.02551e-05 > 1 > ZINC03548288-3945 $$$$ ZINC03549704 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8234 5.3949 -0.3872 C 0 0 0 0 0 0 4.5849 4.2218 -0.1368 O 0 0 0 0 0 0 3.9303 3.0080 -0.1194 C 0 0 0 0 0 0 2.5475 2.8547 -0.3874 C 0 0 0 0 0 0 1.9398 1.5802 -0.3728 C 0 0 0 0 0 0 2.7344 0.4391 -0.1178 C 0 0 0 0 0 0 4.1076 0.5818 0.1535 C 0 0 0 0 0 0 4.7007 1.8577 0.1698 C 0 0 0 0 0 0 6.0427 1.9539 0.4320 O 0 0 0 0 0 0 6.3656 2.5033 1.7102 C 0 0 0 0 0 0 7.4431 3.5785 1.5513 C 0 0 0 0 0 0 8.2596 3.7587 2.4527 O 0 0 0 0 0 0 7.3902 4.2794 0.4071 N 0 0 0 0 0 0 8.2022 5.3442 -0.0647 C 0 0 0 0 0 0 7.7515 6.0300 -1.2134 C 0 0 0 0 0 0 8.5009 7.0945 -1.7506 C 0 0 0 0 0 0 9.7111 7.4795 -1.1463 C 0 0 0 0 0 0 10.1732 6.7978 -0.0063 C 0 0 0 0 0 0 9.4261 5.7325 0.5337 C 0 0 0 0 0 0 10.4303 8.5025 -1.6633 F 0 0 0 0 0 0 0.4743 1.4560 -0.6796 C 0 0 0 0 0 0 -0.0617 2.2531 -1.4463 O 0 0 0 0 0 0 -0.1557 0.4973 0.0171 N 0 0 0 0 0 0 -1.5055 0.0823 -0.0482 C 0 0 0 0 0 0 -2.3858 0.4952 -0.9641 N 0 0 0 0 0 0 -3.6423 -0.0899 -0.7964 C 0 0 0 0 0 0 -3.6966 -0.9670 0.2581 C 0 0 0 0 0 0 -2.1661 -1.0882 1.0842 S 0 0 0 0 0 0 3.3728 5.3737 -1.3805 H 0 0 0 0 0 0 3.0426 5.5324 0.3621 H 0 0 0 0 0 0 4.4788 6.2648 -0.3417 H 0 0 0 0 0 0 1.9238 3.7063 -0.6170 H 0 0 0 0 0 0 2.3081 -0.5534 -0.1451 H 0 0 0 0 0 0 4.7149 -0.2907 0.3459 H 0 0 0 0 0 0 5.5043 2.9436 2.2163 H 0 0 0 0 0 0 6.7412 1.7056 2.3517 H 0 0 0 0 0 0 6.6031 4.0156 -0.1733 H 0 0 0 0 0 0 6.8250 5.7462 -1.6913 H 0 0 0 0 0 0 8.1519 7.6184 -2.6278 H 0 0 0 0 0 0 11.1047 7.0927 0.4530 H 0 0 0 0 0 0 9.8180 5.2282 1.4037 H 0 0 0 0 0 0 0.4152 0.0092 0.6847 H 0 0 0 0 0 0 -4.4395 0.1755 -1.4765 H 0 0 0 0 0 0 -4.5430 -1.5459 0.5953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC03549704 > -4.59485 > 0.000109217 > 1 > ZINC03549704-3946 $$$$ ZINC03549813 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5597 2.7564 -0.6909 C 0 0 0 0 0 0 2.1719 2.5258 -0.6024 C 0 0 0 0 0 0 1.5946 2.2285 0.6459 C 0 0 0 0 0 0 2.3912 2.1587 1.8050 C 0 0 0 0 0 0 3.7792 2.3903 1.7141 C 0 0 0 0 0 0 4.3710 2.7021 0.4656 C 0 0 0 0 0 0 5.8504 2.9326 0.3442 C 0 0 0 0 0 0 6.4601 2.6297 -0.6783 O 0 0 0 0 0 0 6.4265 3.5417 1.3855 N 0 0 0 0 0 0 7.8384 3.8918 1.4444 C 0 0 0 0 0 0 8.1933 4.5819 2.7756 C 0 0 0 0 0 0 7.3924 5.8853 2.9974 C 0 0 0 0 0 0 7.7750 6.5707 4.3198 C 0 0 0 0 0 0 9.2849 6.8429 4.3911 C 0 0 0 0 0 0 10.0883 5.5510 4.1800 C 0 0 0 0 0 0 9.7060 4.8692 2.8562 C 0 0 0 0 0 0 -0.1656 1.9095 0.7456 S 0 0 0 0 0 0 -0.8719 2.7893 -0.1956 O 0 0 0 0 0 0 -0.5779 1.7958 2.1523 O 0 0 0 0 0 0 -0.3298 0.3321 0.0689 N 0 0 0 0 0 0 0.3510 -0.7932 0.3469 C 0 0 0 0 0 0 0.4971 -1.7688 -0.6623 C 0 0 0 0 0 0 1.2082 -2.9572 -0.4046 C 0 0 0 0 0 0 1.7707 -3.1811 0.8652 C 0 0 0 0 0 0 1.6190 -2.2183 1.8793 C 0 0 0 0 0 0 0.9093 -1.0292 1.6232 C 0 0 0 0 0 0 2.4532 -4.3228 1.1118 F 0 0 0 0 0 0 4.0073 2.9770 -1.6507 H 0 0 0 0 0 0 1.5471 2.5716 -1.4826 H 0 0 0 0 0 0 1.9333 1.9215 2.7546 H 0 0 0 0 0 0 4.3831 2.3126 2.6067 H 0 0 0 0 0 0 5.8390 3.8067 2.1587 H 0 0 0 0 0 0 8.4320 2.9838 1.3208 H 0 0 0 0 0 0 8.0831 4.5418 0.6019 H 0 0 0 0 0 0 7.9479 3.8921 3.5851 H 0 0 0 0 0 0 7.5721 6.5714 2.1682 H 0 0 0 0 0 0 6.3207 5.6862 3.0003 H 0 0 0 0 0 0 7.4768 5.9413 5.1595 H 0 0 0 0 0 0 7.2245 7.5063 4.4266 H 0 0 0 0 0 0 9.5390 7.2869 5.3545 H 0 0 0 0 0 0 9.5623 7.5759 3.6320 H 0 0 0 0 0 0 9.9090 4.8672 5.0109 H 0 0 0 0 0 0 11.1563 5.7723 4.1895 H 0 0 0 0 0 0 10.2690 3.9407 2.7511 H 0 0 0 0 0 0 10.0065 5.5047 2.0216 H 0 0 0 0 0 0 -0.8575 0.3412 -0.7883 H 0 0 0 0 0 0 0.0736 -1.6151 -1.6441 H 0 0 0 0 0 0 1.3244 -3.7011 -1.1786 H 0 0 0 0 0 0 2.0434 -2.3982 2.8557 H 0 0 0 0 0 0 0.7890 -0.3141 2.4231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03549813 > -12.8616 > 8.32253e-05 > 1 > ZINC03549813-3947 $$$$ ZINC03550400 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1873 4.1600 -6.3606 C 0 0 0 0 0 0 -2.0512 3.0007 -5.3948 C 0 0 0 0 0 0 -2.4659 1.7099 -5.7724 C 0 0 0 0 0 0 -2.3414 0.6360 -4.8717 C 0 0 0 0 0 0 -1.7997 0.8400 -3.5782 C 0 0 0 0 0 0 -1.3845 2.1374 -3.2006 C 0 0 0 0 0 0 -1.5136 3.2144 -4.1105 C 0 0 0 0 0 0 -0.8555 2.2572 -1.8884 N 0 0 0 0 0 0 -0.3540 3.3139 -1.2284 C 0 0 0 0 0 0 -0.2645 4.4486 -1.6903 O 0 0 0 0 0 0 0.1324 3.0608 0.1994 C 0 0 0 0 0 0 0.0311 1.3226 0.7571 S 0 0 0 0 0 0 0.6770 1.5203 2.3785 C 0 0 0 0 0 0 0.8212 0.4740 3.1943 N 0 0 0 0 0 0 0.5968 -0.4850 3.0004 H 0 0 0 0 0 0 1.3301 0.9991 4.3204 C 0 0 0 0 0 0 1.4950 2.3237 4.2067 N 0 0 0 0 0 0 1.0679 2.6641 2.9373 N 0 0 0 0 0 0 1.6638 0.2286 5.5215 C 0 0 0 0 0 0 1.4712 -1.1726 5.5610 C 0 0 0 0 0 0 1.7941 -1.9061 6.7201 C 0 0 0 0 0 0 2.3124 -1.2470 7.8506 C 0 0 0 0 0 0 2.5078 0.1465 7.8218 C 0 0 0 0 0 0 2.1850 0.8797 6.6630 C 0 0 0 0 0 0 -1.6475 -0.1642 -2.6412 O 0 0 0 0 0 0 -2.0538 -1.4784 -2.9936 C 0 0 0 0 0 0 -3.1208 4.6931 -6.1788 H 0 0 0 0 0 0 -1.3622 4.8628 -6.2391 H 0 0 0 0 0 0 -2.1837 3.8137 -7.3944 H 0 0 0 0 0 0 -2.8825 1.5372 -6.7543 H 0 0 0 0 0 0 -2.6711 -0.3369 -5.2005 H 0 0 0 0 0 0 -1.2079 4.2143 -3.8448 H 0 0 0 0 0 0 -0.8491 1.3905 -1.3676 H 0 0 0 0 0 0 1.1669 3.3989 0.2702 H 0 0 0 0 0 0 -0.4534 3.6878 0.8725 H 0 0 0 0 0 0 1.0757 -1.7007 4.7074 H 0 0 0 0 0 0 1.6447 -2.9761 6.7434 H 0 0 0 0 0 0 2.5604 -1.8090 8.7398 H 0 0 0 0 0 0 2.9056 0.6557 8.6879 H 0 0 0 0 0 0 2.3396 1.9497 6.6532 H 0 0 0 0 0 0 -3.1205 -1.5192 -3.2184 H 0 0 0 0 0 0 -1.4886 -1.8552 -3.8472 H 0 0 0 0 0 0 -1.8687 -2.1490 -2.1547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03550400 > -22.8485 > 8.95892e-05 > 1 > ZINC03550400-3948 $$$$ ZINC03550477 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.6445 -5.9712 -3.8103 C 0 0 0 0 0 0 -7.2898 -5.2308 -2.1923 S 0 0 0 0 0 0 -8.4661 -5.8513 -1.0098 C 0 0 0 0 0 0 -9.5409 -6.6662 -1.4270 C 0 0 0 0 0 0 -10.4690 -7.1529 -0.4881 C 0 0 0 0 0 0 -10.3277 -6.8261 0.8722 C 0 0 0 0 0 0 -9.2599 -6.0131 1.2964 C 0 0 0 0 0 0 -8.3187 -5.5189 0.3597 C 0 0 0 0 0 0 -7.2146 -4.6914 0.7057 N 0 0 0 0 0 0 -6.7856 -4.2370 1.8946 C 0 0 0 0 0 0 -7.3241 -4.4825 2.9707 O 0 0 0 0 0 0 -5.5356 -3.3554 1.8813 C 0 0 0 0 0 0 -4.8160 -3.0587 0.2278 S 0 0 0 0 0 0 -3.4641 -2.0409 0.6968 C 0 0 0 0 0 0 -2.6202 -1.5551 -0.2157 N 0 0 0 0 0 0 -2.6489 -1.6993 -1.2088 H 0 0 0 0 0 0 -1.7364 -0.8394 0.4980 C 0 0 0 0 0 0 -2.0225 -0.8802 1.8062 N 0 0 0 0 0 0 -3.1521 -1.6658 1.9358 N 0 0 0 0 0 0 -0.6036 -0.1065 -0.0739 C 0 0 0 0 0 0 0.2789 0.6095 0.7670 C 0 0 0 0 0 0 1.3704 1.3163 0.2252 C 0 0 0 0 0 0 1.5908 1.3140 -1.1648 C 0 0 0 0 0 0 0.7188 0.6046 -2.0120 C 0 0 0 0 0 0 -0.3731 -0.1023 -1.4699 C 0 0 0 0 0 0 -7.6024 -7.0591 -3.7529 H 0 0 0 0 0 0 -8.6310 -5.6712 -4.1639 H 0 0 0 0 0 0 -6.9067 -5.6393 -4.5408 H 0 0 0 0 0 0 -9.6727 -6.9277 -2.4642 H 0 0 0 0 0 0 -11.2904 -7.7761 -0.8113 H 0 0 0 0 0 0 -11.0393 -7.1973 1.5960 H 0 0 0 0 0 0 -9.1901 -5.7844 2.3484 H 0 0 0 0 0 0 -6.6493 -4.4028 -0.0834 H 0 0 0 0 0 0 -4.7846 -3.8217 2.5200 H 0 0 0 0 0 0 -5.7906 -2.3982 2.3375 H 0 0 0 0 0 0 0.1202 0.6189 1.8364 H 0 0 0 0 0 0 2.0379 1.8598 0.8785 H 0 0 0 0 0 0 2.4283 1.8564 -1.5800 H 0 0 0 0 0 0 0.8889 0.6037 -3.0792 H 0 0 0 0 0 0 -1.0273 -0.6380 -2.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03550477 > -24.3108 > 0.000143364 > 1 > ZINC03550477-3949 $$$$ ZINC03550596 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.3730 8.6697 -0.0579 C 0 0 0 0 0 0 5.3493 7.5531 -0.0906 C 0 0 0 0 0 0 5.6837 6.2747 0.4006 C 0 0 0 0 0 0 4.7358 5.2335 0.3768 C 0 0 0 0 0 0 3.4400 5.4699 -0.1390 C 0 0 0 0 0 0 3.1081 6.7485 -0.6315 C 0 0 0 0 0 0 4.0583 7.7887 -0.6060 C 0 0 0 0 0 0 1.8536 6.9715 -1.1322 O 0 0 0 0 0 0 2.4072 4.5055 -0.2166 N 0 0 0 0 0 0 2.3466 3.2470 0.2442 C 0 0 0 0 0 0 3.2535 2.6650 0.8335 O 0 0 0 0 0 0 1.0322 2.5709 -0.0219 C 0 0 0 0 0 0 -0.1635 3.2553 0.3006 C 0 0 0 0 0 0 -1.4136 2.6601 0.0556 C 0 0 0 0 0 0 -1.4943 1.3617 -0.4782 C 0 0 0 0 0 0 -0.3097 0.6661 -0.7878 C 0 0 0 0 0 0 0.9512 1.2612 -0.5697 C 0 0 0 0 0 0 2.3516 0.3602 -1.0375 Cl 0 0 0 0 0 0 -2.9104 3.5734 0.4218 S 0 0 0 0 0 0 -4.0239 2.6193 0.5270 O 0 0 0 0 0 0 -2.6208 4.5172 1.5110 O 0 0 0 0 0 0 -3.1616 4.5077 -1.0191 N 0 0 0 0 0 0 -2.3691 5.7318 -1.2556 C 0 0 0 0 0 0 -1.2661 5.5025 -2.3061 C 0 0 0 0 0 0 -1.8374 4.8998 -3.5948 C 0 0 0 0 0 0 -2.5946 3.6062 -3.2711 C 0 0 0 0 0 0 -3.6996 3.8553 -2.2290 C 0 0 0 0 0 0 6.2224 9.3634 -0.8856 H 0 0 0 0 0 0 6.2937 9.2260 0.8764 H 0 0 0 0 0 0 7.3857 8.2723 -0.1347 H 0 0 0 0 0 0 6.6696 6.0828 0.7997 H 0 0 0 0 0 0 5.0283 4.2668 0.7573 H 0 0 0 0 0 0 3.8060 8.7701 -0.9794 H 0 0 0 0 0 0 1.7315 7.8720 -1.3934 H 0 0 0 0 0 0 1.5834 4.8646 -0.6742 H 0 0 0 0 0 0 -0.1381 4.2445 0.7361 H 0 0 0 0 0 0 -2.4616 0.9121 -0.6509 H 0 0 0 0 0 0 -0.3649 -0.3290 -1.2050 H 0 0 0 0 0 0 -3.0456 6.5164 -1.5965 H 0 0 0 0 0 0 -1.9386 6.0915 -0.3201 H 0 0 0 0 0 0 -0.4960 4.8444 -1.9069 H 0 0 0 0 0 0 -0.7679 6.4471 -2.5275 H 0 0 0 0 0 0 -1.0359 4.7008 -4.3069 H 0 0 0 0 0 0 -2.5112 5.6136 -4.0706 H 0 0 0 0 0 0 -1.8974 2.8529 -2.9045 H 0 0 0 0 0 0 -3.0339 3.1958 -4.1812 H 0 0 0 0 0 0 -4.1958 2.9202 -1.9656 H 0 0 0 0 0 0 -4.4720 4.4980 -2.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03550596 > -12.2364 > 0.000128887 > 1 > ZINC03550596-3950 $$$$ ZINC03550660 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 14.6694 3.5230 2.7726 C 0 0 0 0 0 0 13.3464 3.3332 2.0433 C 0 0 0 0 0 0 12.5140 4.2350 2.0700 O 0 0 0 0 0 0 13.1986 2.1635 1.3974 N 0 0 0 0 0 0 12.0958 1.6827 0.6383 C 0 0 0 0 0 0 10.7905 2.2234 0.7126 C 0 0 0 0 0 0 9.7479 1.6757 -0.0599 C 0 0 0 0 0 0 9.9792 0.5762 -0.9165 C 0 0 0 0 0 0 11.2817 0.0346 -0.9805 C 0 0 0 0 0 0 12.3269 0.5788 -0.2087 C 0 0 0 0 0 0 8.8912 0.0067 -1.7280 C 0 0 0 0 0 0 8.9804 -0.9164 -2.7462 C 0 0 0 0 0 0 7.4324 -1.3206 -3.4392 S 0 0 0 0 0 0 6.6909 -0.2012 -2.3045 C 0 0 0 0 0 0 7.5642 0.3991 -1.4974 N 0 0 0 0 0 0 5.3250 0.1120 -2.1710 N 0 0 0 0 0 0 4.2837 -0.3725 -2.8621 C 0 0 0 0 0 0 4.3671 -1.2092 -3.7595 O 0 0 0 0 0 0 2.9107 0.1805 -2.4739 C 0 0 0 0 0 0 3.0672 1.1264 -1.4199 O 0 0 0 0 0 0 1.9499 1.7626 -0.9251 C 0 0 0 0 0 0 0.6334 1.5184 -1.3892 C 0 0 0 0 0 0 -0.4577 2.2100 -0.8317 C 0 0 0 0 0 0 -0.2450 3.1495 0.1920 C 0 0 0 0 0 0 1.0589 3.3980 0.6591 C 0 0 0 0 0 0 2.1652 2.7069 0.1045 C 0 0 0 0 0 0 3.4706 2.8966 0.5096 O 0 0 0 0 0 0 3.7290 3.8435 1.5351 C 0 0 0 0 0 0 15.5015 3.5014 2.0691 H 0 0 0 0 0 0 14.6841 4.4855 3.2852 H 0 0 0 0 0 0 14.8133 2.7406 3.5176 H 0 0 0 0 0 0 14.0013 1.5568 1.4250 H 0 0 0 0 0 0 10.5578 3.0555 1.3599 H 0 0 0 0 0 0 8.7616 2.1105 0.0120 H 0 0 0 0 0 0 11.4904 -0.8097 -1.6191 H 0 0 0 0 0 0 13.3109 0.1394 -0.2800 H 0 0 0 0 0 0 9.8669 -1.3852 -3.1407 H 0 0 0 0 0 0 5.0859 0.7926 -1.4634 H 0 0 0 0 0 0 2.2765 -0.6489 -2.1580 H 0 0 0 0 0 0 2.4627 0.6492 -3.3512 H 0 0 0 0 0 0 0.4324 0.8043 -2.1726 H 0 0 0 0 0 0 -1.4589 2.0188 -1.1905 H 0 0 0 0 0 0 -1.0825 3.6810 0.6206 H 0 0 0 0 0 0 1.1843 4.1254 1.4459 H 0 0 0 0 0 0 4.8005 3.8752 1.7324 H 0 0 0 0 0 0 3.4191 4.8466 1.2391 H 0 0 0 0 0 0 3.2309 3.5693 2.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03550660 > -15.1295 > 0.000107704 > 1 > ZINC03550660-3951 $$$$ ZINC03557354 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3104 0.3203 1.0935 C 0 0 0 0 0 0 6.2278 -0.5567 0.4360 C 0 0 1 0 0 0 6.2595 -1.5471 0.8908 H 0 0 0 0 0 0 4.8198 -0.0293 0.7642 C 0 0 0 0 0 0 4.5406 0.2543 1.9272 O 0 0 0 0 0 0 3.9702 0.0948 -0.2705 N 0 0 0 0 0 0 2.6225 0.5449 -0.3050 C 0 0 0 0 0 0 1.7974 0.6572 0.8407 C 0 0 0 0 0 0 0.4652 1.0975 0.7171 C 0 0 0 0 0 0 -0.0584 1.4237 -0.5479 C 0 0 0 0 0 0 0.7522 1.3055 -1.6921 C 0 0 0 0 0 0 2.0844 0.8653 -1.5703 C 0 0 0 0 0 0 6.5422 -0.7400 -1.3623 S 0 0 0 0 0 0 7.9227 -1.8386 -1.3446 C 0 0 0 0 0 0 8.2438 -2.6554 -0.3349 N 0 0 0 0 0 0 9.3796 -3.4043 -0.6056 N 0 0 0 0 0 0 9.8768 -3.1435 -1.8186 C 0 0 0 0 0 0 8.9902 -1.9395 -2.7382 S 0 0 0 0 0 0 11.0060 -3.7425 -2.3661 N 0 0 0 0 0 0 11.9265 -4.6124 -1.9067 C 0 0 0 0 0 0 11.5913 -5.6327 -0.9917 C 0 0 0 0 0 0 12.5761 -6.5316 -0.5426 C 0 0 0 0 0 0 13.9010 -6.4239 -1.0063 C 0 0 0 0 0 0 14.2522 -5.4101 -1.9313 C 0 0 0 0 0 0 13.2550 -4.5161 -2.3726 C 0 0 0 0 0 0 15.5202 -5.2310 -2.4414 O 0 0 0 0 0 0 16.5487 -6.1062 -2.0021 C 0 0 0 0 0 0 8.3051 -0.1043 0.9621 H 0 0 0 0 0 0 7.3153 1.3251 0.6703 H 0 0 0 0 0 0 7.1459 0.4164 2.1678 H 0 0 0 0 0 0 4.3918 -0.1271 -1.1607 H 0 0 0 0 0 0 2.1595 0.4056 1.8260 H 0 0 0 0 0 0 -0.1549 1.1822 1.5976 H 0 0 0 0 0 0 -1.0808 1.7613 -0.6395 H 0 0 0 0 0 0 0.3517 1.5528 -2.6644 H 0 0 0 0 0 0 2.6906 0.7816 -2.4605 H 0 0 0 0 0 0 11.2781 -3.3054 -3.2323 H 0 0 0 0 0 0 10.5798 -5.7399 -0.6277 H 0 0 0 0 0 0 12.3112 -7.3074 0.1605 H 0 0 0 0 0 0 14.6271 -7.1323 -0.6381 H 0 0 0 0 0 0 13.5333 -3.7451 -3.0755 H 0 0 0 0 0 0 17.4856 -5.8321 -2.4868 H 0 0 0 0 0 0 16.7016 -6.0328 -0.9245 H 0 0 0 0 0 0 16.3313 -7.1417 -2.2675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03557354 > 2_S_13_4_1_3 > -1.59165 > 9.8146e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03557354-3952 $$$$ ZINC03557356 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1251 0.9762 -3.0267 C 0 0 0 0 0 0 -2.8773 0.2796 -1.8772 C 0 0 2 0 0 0 -2.7577 -0.7986 -1.9866 H 0 0 0 0 0 0 -4.3934 0.5114 -1.9997 C 0 0 0 0 0 0 -4.9532 0.2531 -3.0628 O 0 0 0 0 0 0 -5.0182 0.9816 -0.9058 N 0 0 0 0 0 0 -6.3875 1.2932 -0.6832 C 0 0 0 0 0 0 -6.7706 1.5751 0.6462 C 0 0 0 0 0 0 -8.1052 1.9026 0.9545 C 0 0 0 0 0 0 -9.0715 1.9560 -0.0669 C 0 0 0 0 0 0 -8.6994 1.6839 -1.3965 C 0 0 0 0 0 0 -7.3651 1.3561 -1.7066 C 0 0 0 0 0 0 -2.1855 0.7703 -0.2503 S 0 0 0 0 0 0 -0.6574 -0.1117 -0.2633 C 0 0 0 0 0 0 -0.3984 -1.1921 -1.0086 N 0 0 0 0 0 0 0.8861 -1.6747 -0.8058 N 0 0 0 0 0 0 1.5598 -0.9500 0.0928 C 0 0 0 0 0 0 0.6656 0.3966 0.7773 S 0 0 0 0 0 0 2.8670 -1.1940 0.4995 N 0 0 0 0 0 0 3.7701 -2.1589 0.2375 C 0 0 0 0 0 0 3.8392 -2.7875 -1.0237 C 0 0 0 0 0 0 4.8038 -3.7826 -1.2661 C 0 0 0 0 0 0 5.7103 -4.1547 -0.2553 C 0 0 0 0 0 0 5.6594 -3.5276 1.0140 C 0 0 0 0 0 0 4.6872 -2.5320 1.2428 C 0 0 0 0 0 0 6.5064 -3.8241 2.0601 O 0 0 0 0 0 0 7.4855 -4.8339 1.8637 C 0 0 0 0 0 0 -2.5233 0.6806 -3.9986 H 0 0 0 0 0 0 -2.2081 2.0608 -2.9530 H 0 0 0 0 0 0 -1.0662 0.7196 -3.0264 H 0 0 0 0 0 0 -4.3977 1.1093 -0.1195 H 0 0 0 0 0 0 -6.0442 1.5392 1.4448 H 0 0 0 0 0 0 -8.3879 2.1128 1.9757 H 0 0 0 0 0 0 -10.0961 2.2069 0.1676 H 0 0 0 0 0 0 -9.4372 1.7271 -2.1844 H 0 0 0 0 0 0 -7.1200 1.1630 -2.7397 H 0 0 0 0 0 0 3.1309 -0.6115 1.2782 H 0 0 0 0 0 0 3.1593 -2.5134 -1.8173 H 0 0 0 0 0 0 4.8472 -4.2609 -2.2334 H 0 0 0 0 0 0 6.4350 -4.9221 -0.4803 H 0 0 0 0 0 0 4.6548 -2.0620 2.2143 H 0 0 0 0 0 0 8.1795 -4.5664 1.0657 H 0 0 0 0 0 0 8.0663 -4.9546 2.7781 H 0 0 0 0 0 0 7.0256 -5.7965 1.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03557356 > 2_R_13_4_1_3 > -1.55099 > 0.000151065 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03557356-3953 $$$$ ZINC03558079 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.1137 -0.1928 0.3260 C 0 0 0 0 0 0 0.1377 -0.1473 -0.9832 S 0 0 0 0 0 0 1.5762 0.5176 -0.1965 C 0 0 0 0 0 0 1.7639 1.9133 -0.2594 C 0 0 0 0 0 0 2.9048 2.5092 0.3090 C 0 0 0 0 0 0 3.8702 1.7079 0.9441 C 0 0 0 0 0 0 3.6907 0.3129 1.0099 C 0 0 0 0 0 0 2.5476 -0.2998 0.4448 C 0 0 0 0 0 0 2.4008 -1.7899 0.5650 C 0 0 0 0 0 0 1.4257 -2.3115 1.1022 O 0 0 0 0 0 0 3.4273 -2.4932 0.0734 N 0 0 0 0 0 0 3.4968 -3.9447 0.1012 C 0 0 0 0 0 0 4.8206 -4.4385 -0.5040 C 0 0 0 0 0 0 4.9161 -5.9033 -0.4431 N 0 0 0 0 0 0 4.4500 -6.7088 -1.4207 C 0 0 0 0 0 0 3.9186 -6.2758 -2.4437 O 0 0 0 0 0 0 4.6481 -8.1297 -1.1206 C 0 0 0 0 0 0 4.2314 -9.1110 -1.9506 C 0 0 0 0 0 0 4.3916 -10.5681 -1.8011 C 0 0 0 0 0 0 5.5217 -11.1568 -1.1679 C 0 0 0 0 0 0 5.6291 -12.5588 -1.0209 C 0 0 0 0 0 0 4.5840 -13.3512 -1.5171 C 0 0 0 0 0 0 3.4852 -12.7918 -2.1323 C 0 0 0 0 0 0 3.3571 -11.4030 -2.2907 C 0 0 0 0 0 0 2.6302 -13.7731 -2.5163 O 0 0 0 0 0 0 3.2301 -14.9807 -2.1218 C 0 0 0 0 0 0 4.4566 -14.7016 -1.4960 O 0 0 0 0 0 0 5.4175 -8.2742 0.4613 S 0 0 0 0 0 0 5.4383 -6.5484 0.6012 C 0 0 0 0 0 0 5.9017 -5.9951 1.5972 O 0 0 0 0 0 0 -0.7822 -0.8236 1.1508 H 0 0 0 0 0 0 -1.2980 0.8101 0.7105 H 0 0 0 0 0 0 -2.0495 -0.5957 -0.0607 H 0 0 0 0 0 0 1.0278 2.5296 -0.7547 H 0 0 0 0 0 0 3.0378 3.5800 0.2556 H 0 0 0 0 0 0 4.7453 2.1635 1.3857 H 0 0 0 0 0 0 4.4311 -0.2907 1.5158 H 0 0 0 0 0 0 4.1717 -1.9785 -0.3689 H 0 0 0 0 0 0 3.3986 -4.2841 1.1346 H 0 0 0 0 0 0 2.6470 -4.3516 -0.4512 H 0 0 0 0 0 0 4.9085 -4.0999 -1.5383 H 0 0 0 0 0 0 5.6640 -3.9878 0.0234 H 0 0 0 0 0 0 3.7567 -8.8081 -2.8752 H 0 0 0 0 0 0 6.3332 -10.5443 -0.8075 H 0 0 0 0 0 0 6.4877 -13.0102 -0.5464 H 0 0 0 0 0 0 2.4815 -10.9922 -2.7717 H 0 0 0 0 0 0 3.4004 -15.6081 -2.9976 H 0 0 0 0 0 0 2.5745 -15.5047 -1.4252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03558079 > 17.1175 > 9.76521e-05 > 1 > ZINC03558079-3954 $$$$ ZINC03558144 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.0044 8.4770 0.1869 C 0 0 0 0 0 0 1.9584 9.8777 0.0342 C 0 0 0 0 0 0 1.5040 10.6892 1.0903 C 0 0 0 0 0 0 1.1007 10.1016 2.3033 C 0 0 0 0 0 0 1.1465 8.7014 2.4583 C 0 0 0 0 0 0 1.5852 7.8767 1.3985 C 0 0 0 0 0 0 1.6419 6.3878 1.5889 C 0 0 0 0 0 0 1.8622 5.8930 2.6917 O 0 0 0 0 0 0 1.3716 5.6569 0.5021 N 0 0 0 0 0 0 1.3465 4.2032 0.4935 C 0 0 0 0 0 0 0.9971 3.6726 -0.9061 C 0 0 0 0 0 0 0.9924 2.2036 -0.9291 N 0 0 0 0 0 0 -0.1012 1.4705 -0.6318 C 0 0 0 0 0 0 -1.1804 1.9792 -0.3264 O 0 0 0 0 0 0 0.1494 0.0286 -0.7125 C 0 0 0 0 0 0 -0.8005 -0.8894 -0.4293 C 0 0 0 0 0 0 -0.7066 -2.3582 -0.5008 C 0 0 0 0 0 0 0.0990 -3.0317 -1.4609 C 0 0 0 0 0 0 0.1834 -4.4427 -1.4833 C 0 0 0 0 0 0 -0.5509 -5.1578 -0.5262 C 0 0 0 0 0 0 -1.3345 -4.5159 0.4079 C 0 0 0 0 0 0 -1.4348 -3.1165 0.4488 C 0 0 0 0 0 0 -1.9328 -5.4343 1.2080 O 0 0 0 0 0 0 -1.4993 -6.6877 0.7443 C 0 0 0 0 0 0 -0.6324 -6.4998 -0.3452 O 0 0 0 0 0 0 1.8396 -0.2303 -1.1503 S 0 0 0 0 0 0 2.0795 1.4836 -1.2104 C 0 0 0 0 0 0 3.1763 1.9648 -1.4899 O 0 0 0 0 0 0 1.4603 12.0334 0.9402 F 0 0 0 0 0 0 2.3771 7.8735 -0.6277 H 0 0 0 0 0 0 2.2779 10.3367 -0.8898 H 0 0 0 0 0 0 0.7605 10.7277 3.1148 H 0 0 0 0 0 0 0.8433 8.2556 3.3957 H 0 0 0 0 0 0 1.1450 6.1500 -0.3459 H 0 0 0 0 0 0 0.6167 3.8550 1.2277 H 0 0 0 0 0 0 2.3227 3.8307 0.8116 H 0 0 0 0 0 0 1.7093 4.0556 -1.6400 H 0 0 0 0 0 0 0.0227 4.0537 -1.2186 H 0 0 0 0 0 0 -1.7808 -0.5191 -0.1574 H 0 0 0 0 0 0 0.6447 -2.4781 -2.2089 H 0 0 0 0 0 0 0.7888 -4.9584 -2.2139 H 0 0 0 0 0 0 -2.0522 -2.6404 1.1964 H 0 0 0 0 0 0 -2.3599 -7.2793 0.4297 H 0 0 0 0 0 0 -0.9743 -7.2122 1.5437 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03558144 > 5.30597 > 8.12811e-05 > 1 > ZINC03558144-3955 $$$$ ZINC03558172 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.5074 0.4716 -0.5923 C 0 0 0 0 0 0 3.2116 1.0197 -0.6736 C 0 0 0 0 0 0 2.0879 0.2559 -0.2768 C 0 0 0 0 0 0 2.2784 -1.0679 0.1757 C 0 0 0 0 0 0 3.5726 -1.6146 0.2573 C 0 0 0 0 0 0 4.6874 -0.8439 -0.1230 C 0 0 0 0 0 0 3.7943 -3.2285 0.8228 Cl 0 0 0 0 0 0 0.6981 0.8116 -0.3708 C 0 0 0 0 0 0 -0.2637 0.0875 -0.6154 O 0 0 0 0 0 0 0.5802 2.1171 -0.1059 N 0 0 0 0 0 0 -0.6867 2.8304 -0.1150 C 0 0 0 0 0 0 -0.4793 4.3136 0.2315 C 0 0 0 0 0 0 -1.7522 5.0467 0.2015 N 0 0 0 0 0 0 -2.5634 5.1488 1.2755 C 0 0 0 0 0 0 -2.2924 4.6418 2.3646 O 0 0 0 0 0 0 -3.7788 5.9170 0.9911 C 0 0 0 0 0 0 -4.7416 6.1199 1.9170 C 0 0 0 0 0 0 -5.9888 6.8941 1.7886 C 0 0 0 0 0 0 -6.0927 8.0557 0.9736 C 0 0 0 0 0 0 -7.3134 8.7590 0.8558 C 0 0 0 0 0 0 -8.4203 8.2729 1.5664 C 0 0 0 0 0 0 -8.3309 7.1492 2.3589 C 0 0 0 0 0 0 -7.1297 6.4354 2.4922 C 0 0 0 0 0 0 -9.5361 6.8982 2.9298 O 0 0 0 0 0 0 -10.3967 7.9089 2.4695 C 0 0 0 0 0 0 -9.6833 8.7657 1.6148 O 0 0 0 0 0 0 -3.7522 6.4157 -0.7018 S 0 0 0 0 0 0 -2.2191 5.6357 -0.9004 C 0 0 0 0 0 0 -1.6362 5.6408 -1.9835 O 0 0 0 0 0 0 5.3637 1.0562 -0.8964 H 0 0 0 0 0 0 3.0887 2.0228 -1.0564 H 0 0 0 0 0 0 1.4259 -1.6677 0.4627 H 0 0 0 0 0 0 5.6790 -1.2679 -0.0613 H 0 0 0 0 0 0 1.4170 2.6192 0.1416 H 0 0 0 0 0 0 -1.1434 2.7281 -1.1017 H 0 0 0 0 0 0 -1.3648 2.3614 0.6014 H 0 0 0 0 0 0 -0.0181 4.4070 1.2168 H 0 0 0 0 0 0 0.2287 4.7654 -0.4663 H 0 0 0 0 0 0 -4.5733 5.7081 2.9040 H 0 0 0 0 0 0 -5.2329 8.4383 0.4462 H 0 0 0 0 0 0 -7.3954 9.6445 0.2431 H 0 0 0 0 0 0 -7.0908 5.5543 3.1158 H 0 0 0 0 0 0 -10.7822 8.4758 3.3178 H 0 0 0 0 0 0 -11.2301 7.4610 1.9268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03558172 > -0.617667 > 9.15343e-05 > 1 > ZINC03558172-3956 $$$$ ZINC03558377 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1255 -1.3998 1.6469 C 0 0 0 0 0 0 2.1341 0.0732 1.3268 S 0 0 0 0 0 0 1.1013 1.2271 0.4614 C 0 0 0 0 0 0 1.4983 2.5570 0.1778 C 0 0 0 0 0 0 0.6031 3.3569 -0.5599 C 0 0 0 0 0 0 -0.6176 2.8095 -0.9930 C 0 0 0 0 0 0 -0.9075 1.4766 -0.6609 C 0 0 0 0 0 0 -0.0689 0.6967 0.0440 N 0 0 0 0 0 0 2.7858 3.1457 0.6707 C 0 0 0 0 0 0 3.0649 3.1729 1.8654 O 0 0 0 0 0 0 3.5783 3.6624 -0.2781 N 0 0 0 0 0 0 4.8617 4.3008 -0.0225 C 0 0 0 0 0 0 4.6796 5.7873 0.3350 C 0 0 0 0 0 0 5.9558 6.5139 0.2817 N 0 0 0 0 0 0 6.4631 7.0081 -0.8671 C 0 0 0 0 0 0 5.8999 6.8745 -1.9550 O 0 0 0 0 0 0 7.7412 7.6970 -0.6679 C 0 0 0 0 0 0 8.4343 8.2491 -1.6878 C 0 0 0 0 0 0 9.7027 8.9974 -1.6360 C 0 0 0 0 0 0 10.0676 9.8176 -0.5322 C 0 0 0 0 0 0 11.3047 10.5013 -0.5072 C 0 0 0 0 0 0 12.1627 10.3429 -1.6050 C 0 0 0 0 0 0 11.8194 9.5514 -2.6794 C 0 0 0 0 0 0 10.5965 8.8640 -2.7270 C 0 0 0 0 0 0 12.8191 9.5714 -3.5969 O 0 0 0 0 0 0 13.8127 10.4093 -3.0635 C 0 0 0 0 0 0 13.3877 10.8875 -1.8128 O 0 0 0 0 0 0 8.1812 7.5929 1.0377 S 0 0 0 0 0 0 6.7201 6.7193 1.3559 C 0 0 0 0 0 0 6.4470 6.3350 2.4907 O 0 0 0 0 0 0 1.6981 -2.1343 2.2120 H 0 0 0 0 0 0 0.2389 -1.1311 2.2213 H 0 0 0 0 0 0 0.8066 -1.8531 0.7083 H 0 0 0 0 0 0 0.8438 4.3855 -0.7872 H 0 0 0 0 0 0 -1.3239 3.3999 -1.5582 H 0 0 0 0 0 0 -1.8367 1.0233 -0.9733 H 0 0 0 0 0 0 3.2898 3.5725 -1.2394 H 0 0 0 0 0 0 5.4004 3.7778 0.7713 H 0 0 0 0 0 0 5.4608 4.1945 -0.9275 H 0 0 0 0 0 0 3.9729 6.2550 -0.3532 H 0 0 0 0 0 0 4.2212 5.8762 1.3226 H 0 0 0 0 0 0 7.9948 8.1869 -2.6751 H 0 0 0 0 0 0 9.3950 9.9539 0.3002 H 0 0 0 0 0 0 11.5831 11.1296 0.3259 H 0 0 0 0 0 0 10.3569 8.2459 -3.5798 H 0 0 0 0 0 0 13.9839 11.2495 -3.7376 H 0 0 0 0 0 0 14.7402 9.8479 -2.9447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03558377 > -22.5698 > 7.87659e-05 > 1 > ZINC03558377-3957 $$$$ ZINC03559204 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4486 4.1258 -1.1133 C 0 0 0 0 0 0 0.7059 3.4908 -1.7305 N 0 0 0 0 0 0 0.6730 2.8565 -2.9621 C 0 0 0 0 0 0 1.9194 2.3706 -3.2331 C 0 0 0 0 0 0 2.7578 2.7101 -2.1370 C 0 0 0 0 0 0 2.0063 3.4088 -1.2271 C 0 0 0 0 0 0 2.4030 3.9744 0.0907 C 0 0 0 0 0 0 1.5730 4.1712 0.9775 O 0 0 0 0 0 0 3.7065 4.2798 0.1560 N 0 0 0 0 0 0 4.4055 4.8251 1.1639 C 0 0 0 0 0 0 3.9560 5.1466 2.2607 O 0 0 0 0 0 0 5.8921 5.0363 0.8926 C 0 0 0 0 0 0 6.2458 5.7041 -0.7658 S 0 0 0 0 0 0 7.9856 5.9363 -0.6128 C 0 0 0 0 0 0 8.7607 5.3205 0.2872 N 0 0 0 0 0 0 10.0935 5.6867 0.1681 N 0 0 0 0 0 0 10.2883 6.5622 -0.8231 C 0 0 0 0 0 0 8.8398 7.0185 -1.7037 S 0 0 0 0 0 0 11.5173 7.1054 -1.1802 N 0 0 0 0 0 0 12.7634 7.0279 -0.6738 C 0 0 0 0 0 0 13.2438 5.8511 -0.0616 C 0 0 0 0 0 0 14.5553 5.8021 0.4453 C 0 0 0 0 0 0 15.3998 6.9237 0.3409 C 0 0 0 0 0 0 14.9354 8.1104 -0.2781 C 0 0 0 0 0 0 13.6187 8.1451 -0.7815 C 0 0 0 0 0 0 15.6906 9.2536 -0.4280 O 0 0 0 0 0 0 17.0137 9.2550 0.0880 C 0 0 0 0 0 0 -0.7406 3.5728 -0.2198 H 0 0 0 0 0 0 -0.2081 5.1527 -0.8362 H 0 0 0 0 0 0 -1.2910 4.1412 -1.8050 H 0 0 0 0 0 0 -0.2416 2.8013 -3.5365 H 0 0 0 0 0 0 2.1948 1.8194 -4.1213 H 0 0 0 0 0 0 3.8016 2.4540 -2.0297 H 0 0 0 0 0 0 4.2179 4.0890 -0.6854 H 0 0 0 0 0 0 6.2896 5.7230 1.6418 H 0 0 0 0 0 0 6.4100 4.0862 1.0276 H 0 0 0 0 0 0 11.4182 7.8422 -1.8606 H 0 0 0 0 0 0 12.6172 4.9752 0.0237 H 0 0 0 0 0 0 14.9136 4.8984 0.9157 H 0 0 0 0 0 0 16.3987 6.8467 0.7421 H 0 0 0 0 0 0 13.2735 9.0552 -1.2488 H 0 0 0 0 0 0 17.0214 9.0899 1.1663 H 0 0 0 0 0 0 17.6322 8.4998 -0.3987 H 0 0 0 0 0 0 17.4718 10.2261 -0.0993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03559204 > -20.0501 > 0.000101527 > 1 > ZINC03559204-3958 $$$$ ZINC03559697 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4294 9.7926 -5.2800 C 0 0 0 0 0 0 0.3981 8.8243 -5.6317 N 0 0 0 0 0 0 0.7437 7.5401 -5.8715 C 0 0 0 0 0 0 0.2440 6.8659 -7.0079 C 0 0 0 0 0 0 0.5821 5.5204 -7.2487 C 0 0 0 0 0 0 1.4363 4.8392 -6.3612 C 0 0 0 0 0 0 1.9534 5.5067 -5.2353 C 0 0 0 0 0 0 1.6117 6.8515 -4.9935 C 0 0 0 0 0 0 3.0008 4.6753 -4.1461 Cl 0 0 0 0 0 0 -1.2385 9.4256 -5.6422 S 0 0 0 0 0 0 -1.6110 9.5506 -7.0590 O 0 0 0 0 0 0 -1.2416 10.5922 -4.7457 O 0 0 0 0 0 0 -2.1760 8.1021 -4.8773 C 0 0 0 0 0 0 -2.2529 8.0295 -3.4735 C 0 0 0 0 0 0 -2.9511 6.9659 -2.8681 C 0 0 0 0 0 0 -3.5657 5.9803 -3.6682 C 0 0 0 0 0 0 -3.4991 6.0591 -5.0806 C 0 0 0 0 0 0 -2.7977 7.1273 -5.6798 C 0 0 0 0 0 0 -4.1094 5.0002 -5.9487 C 0 0 0 0 0 0 -3.5968 4.6851 -7.0202 O 0 0 0 0 0 0 -5.2558 4.4789 -5.4966 N 0 0 0 0 0 0 -6.0348 3.4411 -6.1635 C 0 0 0 0 0 0 -5.4865 2.0399 -5.8216 C 0 0 0 0 0 0 -5.6924 1.6889 -4.3374 C 0 0 0 0 0 0 -7.1725 1.8111 -3.9388 C 0 0 0 0 0 0 -7.7328 3.2036 -4.2711 C 0 0 0 0 0 0 -7.5159 3.5555 -5.7543 C 0 0 0 0 0 0 -7.2944 1.6043 -2.5509 O 0 0 0 0 0 0 1.4559 9.9431 -4.2006 H 0 0 0 0 0 0 2.4187 9.4817 -5.6174 H 0 0 0 0 0 0 1.2131 10.7548 -5.7468 H 0 0 0 0 0 0 -0.4046 7.3764 -7.7061 H 0 0 0 0 0 0 0.1832 5.0125 -8.1150 H 0 0 0 0 0 0 1.6962 3.8065 -6.5434 H 0 0 0 0 0 0 2.0078 7.3427 -4.1174 H 0 0 0 0 0 0 -1.7668 8.7858 -2.8738 H 0 0 0 0 0 0 -3.0038 6.9000 -1.7906 H 0 0 0 0 0 0 -4.0724 5.1556 -3.1865 H 0 0 0 0 0 0 -2.7198 7.1949 -6.7561 H 0 0 0 0 0 0 -5.6119 4.8405 -4.6266 H 0 0 0 0 0 0 -5.9646 3.5940 -7.2432 H 0 0 0 0 0 0 -5.9916 1.2968 -6.4402 H 0 0 0 0 0 0 -4.4285 1.9733 -6.0799 H 0 0 0 0 0 0 -5.3311 0.6777 -4.1480 H 0 0 0 0 0 0 -5.0842 2.3515 -3.7197 H 0 0 0 0 0 0 -7.7585 1.0509 -4.4590 H 0 0 0 0 0 0 -7.2579 3.9545 -3.6387 H 0 0 0 0 0 0 -8.7971 3.2406 -4.0356 H 0 0 0 0 0 0 -7.8912 4.5587 -5.9612 H 0 0 0 0 0 0 -8.1108 2.8804 -6.3713 H 0 0 0 0 0 0 -7.0675 0.7080 -2.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03559697 > -14.1996 > 0.000118176 > 1 > ZINC03559697-3959 $$$$ ZINC03559759 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.9978 -3.3180 0.0615 C 0 0 0 0 0 0 4.6607 -3.5415 -0.3250 C 0 0 0 0 0 0 3.8660 -2.4557 -0.7389 C 0 0 0 0 0 0 4.3989 -1.1535 -0.7798 C 0 0 0 0 0 0 5.7370 -0.9325 -0.3933 C 0 0 0 0 0 0 6.5414 -2.0131 0.0446 C 0 0 0 0 0 0 7.9740 -1.8020 0.4452 C 0 0 0 0 0 0 8.8188 -2.6744 0.2605 O 0 0 0 0 0 0 8.2324 -0.6421 1.0637 N 0 0 0 0 0 0 9.5343 -0.2281 1.5769 C 0 0 0 0 0 0 9.3208 0.6219 2.8473 C 0 0 0 0 0 0 10.6103 0.8317 3.6587 C 0 0 0 0 0 0 11.4630 2.0445 3.2466 C 0 0 0 0 0 0 11.6051 2.3003 1.7360 C 0 0 0 0 0 0 11.6924 1.0386 0.8619 C 0 0 0 0 0 0 10.3111 0.4951 0.4578 C 0 0 0 0 0 0 2.1565 -2.7182 -1.2075 S 0 0 0 0 0 0 1.8511 -4.1560 -1.2266 O 0 0 0 0 0 0 1.8253 -1.8432 -2.3405 O 0 0 0 0 0 0 1.2669 -2.0606 0.1155 N 0 0 0 0 0 0 1.4056 -2.2723 1.4359 C 0 0 0 0 0 0 0.9526 -1.2832 2.3348 C 0 0 0 0 0 0 1.0886 -1.4692 3.7244 C 0 0 0 0 0 0 1.6718 -2.6476 4.2244 C 0 0 0 0 0 0 2.1142 -3.6433 3.3350 C 0 0 0 0 0 0 1.9790 -3.4591 1.9453 C 0 0 0 0 0 0 1.8043 -2.8233 5.5591 F 0 0 0 0 0 0 6.6129 -4.1520 0.3719 H 0 0 0 0 0 0 4.2439 -4.5383 -0.3106 H 0 0 0 0 0 0 3.7770 -0.3365 -1.1163 H 0 0 0 0 0 0 6.1412 0.0678 -0.4510 H 0 0 0 0 0 0 7.4538 -0.0216 1.2107 H 0 0 0 0 0 0 10.0921 -1.1236 1.8612 H 0 0 0 0 0 0 8.8540 1.5793 2.6121 H 0 0 0 0 0 0 8.6163 0.0953 3.4934 H 0 0 0 0 0 0 11.2170 -0.0741 3.6195 H 0 0 0 0 0 0 10.3498 0.9509 4.7113 H 0 0 0 0 0 0 12.4561 1.9208 3.6812 H 0 0 0 0 0 0 11.0564 2.9452 3.7087 H 0 0 0 0 0 0 12.5011 2.9031 1.5808 H 0 0 0 0 0 0 10.7803 2.9251 1.3909 H 0 0 0 0 0 0 12.2970 0.2663 1.3395 H 0 0 0 0 0 0 12.2220 1.3019 -0.0546 H 0 0 0 0 0 0 10.4570 -0.2085 -0.3638 H 0 0 0 0 0 0 9.7092 1.3054 0.0446 H 0 0 0 0 0 0 0.6744 -1.2965 -0.1644 H 0 0 0 0 0 0 0.5024 -0.3713 1.9705 H 0 0 0 0 0 0 0.7456 -0.7103 4.4118 H 0 0 0 0 0 0 2.5518 -4.5515 3.7221 H 0 0 0 0 0 0 2.3074 -4.2468 1.2838 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03559759 > -7.43075 > 9.96727e-05 > 1 > ZINC03559759-3960 $$$$ ZINC03559804 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.7024 1.5066 -0.5743 C 0 0 0 0 0 0 -0.7981 -0.0091 -0.5234 C 0 0 0 0 0 0 -1.3080 -0.6274 0.6368 C 0 0 0 0 0 0 -1.4087 -2.0289 0.7123 C 0 0 0 0 0 0 -0.9998 -2.8301 -0.3768 C 0 0 0 0 0 0 -0.5036 -2.2107 -1.5424 C 0 0 0 0 0 0 -0.3807 -0.8033 -1.6192 C 0 0 0 0 0 0 0.1023 -0.1497 -2.7837 N 0 0 0 0 0 0 0.9768 -0.5900 -3.7009 C 0 0 0 0 0 0 1.5342 -1.6862 -3.6758 O 0 0 0 0 0 0 1.2641 0.3760 -4.7794 C 0 0 0 0 0 0 2.0810 0.2718 -5.8719 C 0 0 0 0 0 0 1.9798 1.5034 -6.5778 C 0 0 0 0 0 0 1.1071 2.2747 -5.8643 C 0 0 0 0 0 0 0.6620 1.6049 -4.7647 O 0 0 0 0 0 0 -1.1277 -4.3234 -0.3265 C 0 0 0 0 0 0 -1.4727 -4.9578 -1.3205 O 0 0 0 0 0 0 -0.7649 -4.8682 0.8467 N 0 0 0 0 0 0 -0.7786 -6.2329 1.2455 C 0 0 0 0 0 0 0.0180 -6.5951 2.3506 C 0 0 0 0 0 0 0.0406 -7.9244 2.8139 C 0 0 0 0 0 0 -0.7450 -8.9216 2.1843 C 0 0 0 0 0 0 -1.5528 -8.5536 1.0852 C 0 0 0 0 0 0 -1.5723 -7.2240 0.6212 C 0 0 0 0 0 0 -2.5384 -9.7329 0.2962 Cl 0 0 0 0 0 0 -0.7739 -10.2409 2.5863 O 0 0 0 0 0 0 0.0587 -10.6397 3.6646 C 0 0 0 0 0 0 0.3219 1.8179 -0.7825 H 0 0 0 0 0 0 -1.3539 1.9036 -1.3530 H 0 0 0 0 0 0 -1.0002 1.9569 0.3729 H 0 0 0 0 0 0 -1.6332 -0.0281 1.4752 H 0 0 0 0 0 0 -1.8238 -2.4797 1.6024 H 0 0 0 0 0 0 -0.2233 -2.8374 -2.3781 H 0 0 0 0 0 0 -0.1863 0.8054 -2.9230 H 0 0 0 0 0 0 2.6750 -0.5961 -6.1217 H 0 0 0 0 0 0 2.4815 1.7874 -7.4918 H 0 0 0 0 0 0 0.7122 3.2729 -5.9918 H 0 0 0 0 0 0 -0.3791 -4.2092 1.5027 H 0 0 0 0 0 0 0.6291 -5.8578 2.8511 H 0 0 0 0 0 0 0.6711 -8.1541 3.6585 H 0 0 0 0 0 0 -2.2133 -6.9894 -0.2153 H 0 0 0 0 0 0 -0.0688 -11.7079 3.8398 H 0 0 0 0 0 0 1.1122 -10.4665 3.4410 H 0 0 0 0 0 0 -0.2072 -10.1212 4.5867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03559804 > 17.0047 > 6.52251e-05 > 1 > ZINC03559804-3961 $$$$ ZINC03560397 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.6673 -8.8145 -0.9503 C 0 0 0 0 0 0 7.7967 -8.1817 -0.3689 O 0 0 0 0 0 0 7.6554 -6.9007 0.1243 C 0 0 0 0 0 0 6.4442 -6.1647 0.0773 C 0 0 0 0 0 0 6.3584 -4.8550 0.5987 C 0 0 0 0 0 0 7.5119 -4.2740 1.1729 C 0 0 0 0 0 0 8.7188 -4.9932 1.2279 C 0 0 0 0 0 0 8.7921 -6.2985 0.7055 C 0 0 0 0 0 0 9.9765 -6.9761 0.7698 O 0 0 0 0 0 0 10.2600 -4.2009 2.0184 Br 0 0 0 0 0 0 5.0676 -4.1479 0.4842 C 0 0 0 0 0 0 4.8418 -2.8194 0.3585 C 0 0 0 0 0 0 5.8936 -1.8609 0.2651 C 0 0 0 0 0 0 6.6970 -1.0305 0.1992 N 0 0 0 0 0 0 3.4651 -2.3219 0.2950 C 0 0 0 0 0 0 2.4794 -3.0543 0.3794 O 0 0 0 0 0 0 3.3677 -0.9814 0.1537 N 0 0 0 0 0 0 2.2008 -0.1736 0.0503 C 0 0 0 0 0 0 2.3358 1.1934 0.3737 C 0 0 0 0 0 0 1.2352 2.0650 0.2704 C 0 0 0 0 0 0 -0.0115 1.5858 -0.1700 C 0 0 0 0 0 0 -0.1615 0.2123 -0.4914 C 0 0 0 0 0 0 0.9448 -0.6540 -0.3959 C 0 0 0 0 0 0 -1.3707 -0.2945 -0.9110 O 0 0 0 0 0 0 -2.4869 0.5439 -0.6352 C 0 0 0 0 0 0 -2.1573 1.9863 -1.0497 C 0 0 0 0 0 0 -1.0635 2.4664 -0.2757 O 0 0 0 0 0 0 5.8548 -8.9213 -0.2303 H 0 0 0 0 0 0 6.3095 -8.2682 -1.8240 H 0 0 0 0 0 0 6.9476 -9.8148 -1.2802 H 0 0 0 0 0 0 5.5589 -6.5941 -0.3663 H 0 0 0 0 0 0 7.4953 -3.2849 1.6032 H 0 0 0 0 0 0 10.6512 -6.4538 1.1790 H 0 0 0 0 0 0 4.2052 -4.8006 0.5300 H 0 0 0 0 0 0 4.2321 -0.4597 0.1701 H 0 0 0 0 0 0 3.2835 1.5903 0.7081 H 0 0 0 0 0 0 1.3470 3.1097 0.5202 H 0 0 0 0 0 0 0.8000 -1.6870 -0.6732 H 0 0 0 0 0 0 -3.3503 0.1762 -1.1897 H 0 0 0 0 0 0 -2.7369 0.4919 0.4255 H 0 0 0 0 0 0 -1.9109 2.0379 -2.1113 H 0 0 0 0 0 0 -3.0177 2.6351 -0.8856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03560397 > 26.6683 > 8.90486e-05 > 1 > ZINC03560397-3962 $$$$ ZINC03562675 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8750 -1.5255 8.9008 C 0 0 0 0 0 0 2.3384 -1.4386 8.4641 C 0 0 0 0 0 0 2.3715 -1.2223 7.0616 O 0 0 0 0 0 0 3.6031 -1.0974 6.4459 C 0 0 0 0 0 0 4.8441 -1.1958 7.1240 C 0 0 0 0 0 0 6.0554 -1.0648 6.4179 C 0 0 0 0 0 0 6.0411 -0.8389 5.0295 C 0 0 0 0 0 0 4.8151 -0.7396 4.3467 C 0 0 0 0 0 0 3.5988 -0.8601 5.0527 C 0 0 0 0 0 0 2.4014 -0.7794 4.4467 N 0 0 0 0 0 0 1.8959 -0.1432 3.3218 C 0 0 0 0 0 0 2.6292 0.4815 2.3949 N 0 0 0 0 0 0 1.8454 1.0229 1.3863 N 0 0 0 0 0 0 0.5419 0.7929 1.5807 C 0 0 0 0 0 0 0.1640 -0.1175 3.0364 S 0 0 0 0 0 0 -0.7487 1.3320 0.5072 S 0 0 0 0 0 0 0.2598 2.1443 -0.7843 C 0 0 0 0 0 0 -0.5393 2.7519 -1.9385 C 0 0 0 0 0 0 0.0683 3.2227 -2.8958 O 0 0 0 0 0 0 -1.8789 2.7198 -1.8250 N 0 0 0 0 0 0 -2.8865 3.1929 -2.7101 C 0 0 0 0 0 0 -4.2149 2.7579 -2.4572 C 0 0 0 0 0 0 -5.2900 3.1820 -3.2705 C 0 0 0 0 0 0 -5.0032 4.0519 -4.3323 C 0 0 0 0 0 0 -3.7196 4.4877 -4.5827 C 0 0 0 0 0 0 -2.6333 4.0817 -3.7909 C 0 0 0 0 0 0 -3.7249 5.3199 -5.6552 O 0 0 0 0 0 0 -5.0612 5.3911 -6.0806 C 0 0 0 0 0 0 -5.8545 4.5936 -5.2392 O 0 0 0 0 0 0 0.7978 -1.6913 9.9754 H 0 0 0 0 0 0 0.3421 -0.6042 8.6647 H 0 0 0 0 0 0 0.3654 -2.3471 8.3973 H 0 0 0 0 0 0 2.8530 -2.3663 8.7194 H 0 0 0 0 0 0 2.8295 -0.6174 8.9887 H 0 0 0 0 0 0 4.8953 -1.3734 8.1866 H 0 0 0 0 0 0 6.9973 -1.1411 6.9418 H 0 0 0 0 0 0 6.9690 -0.7426 4.4847 H 0 0 0 0 0 0 4.8232 -0.5742 3.2798 H 0 0 0 0 0 0 1.6846 -1.0602 5.1019 H 0 0 0 0 0 0 0.9597 1.4195 -1.2018 H 0 0 0 0 0 0 0.8549 2.9381 -0.3314 H 0 0 0 0 0 0 -2.1986 2.2465 -0.9921 H 0 0 0 0 0 0 -4.4214 2.0878 -1.6355 H 0 0 0 0 0 0 -6.3007 2.8509 -3.0845 H 0 0 0 0 0 0 -1.6487 4.4585 -4.0211 H 0 0 0 0 0 0 -5.1371 5.0294 -7.1067 H 0 0 0 0 0 0 -5.4042 6.4254 -6.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03562675 > -4.75748 > 0.000136498 > 1 > ZINC03562675-3963 $$$$ ZINC03563005 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5266 -1.4383 -6.7346 C 0 0 0 0 0 0 8.6590 -0.1619 -6.1272 O 0 0 0 0 0 0 7.6139 0.3124 -5.3620 C 0 0 0 0 0 0 6.3988 -0.3893 -5.1660 C 0 0 0 0 0 0 5.3730 0.1567 -4.3708 C 0 0 0 0 0 0 5.5415 1.4142 -3.7452 C 0 0 0 0 0 0 6.7453 2.1185 -3.9514 C 0 0 0 0 0 0 7.7719 1.5737 -4.7466 C 0 0 0 0 0 0 9.2303 2.4748 -4.9602 Cl 0 0 0 0 0 0 4.5436 2.0368 -2.9441 N 0 0 0 0 0 0 3.4975 1.4808 -2.3097 C 0 0 0 0 0 0 3.2485 0.2755 -2.3051 O 0 0 0 0 0 0 2.6028 2.4536 -1.5356 C 0 0 0 0 0 0 1.4077 1.7767 -1.0300 N 0 0 0 0 0 0 1.2788 1.3143 0.2143 C 0 0 0 0 0 0 2.1202 1.3509 1.1110 O 0 0 0 0 0 0 -0.1280 0.7747 0.3824 C 0 0 2 0 0 0 -0.1048 -0.3124 0.4682 H 0 0 0 0 0 0 -0.6688 1.1485 -0.9104 N 0 0 0 0 0 0 0.2433 1.7305 -1.6898 C 0 0 0 0 0 0 0.0267 2.1758 -2.8126 O 0 0 0 0 0 0 -0.8879 1.4155 1.5611 C 0 0 0 0 0 0 -2.3865 1.1756 1.4919 C 0 0 0 0 0 0 -3.2493 2.1904 1.0256 C 0 0 0 0 0 0 -4.6365 1.9594 0.9505 C 0 0 0 0 0 0 -5.1662 0.7147 1.3419 C 0 0 0 0 0 0 -4.3080 -0.2993 1.8092 C 0 0 0 0 0 0 -2.9205 -0.0697 1.8844 C 0 0 0 0 0 0 8.3870 -2.2227 -5.9895 H 0 0 0 0 0 0 7.6975 -1.4590 -7.4431 H 0 0 0 0 0 0 9.4372 -1.6686 -7.2876 H 0 0 0 0 0 0 6.2228 -1.3527 -5.6184 H 0 0 0 0 0 0 4.4591 -0.4086 -4.2622 H 0 0 0 0 0 0 6.9027 3.0847 -3.4962 H 0 0 0 0 0 0 4.6599 3.0259 -2.7930 H 0 0 0 0 0 0 2.3203 3.2822 -2.1872 H 0 0 0 0 0 0 3.1767 2.8848 -0.7138 H 0 0 0 0 0 0 -1.6343 1.0175 -1.1700 H 0 0 0 0 0 0 -0.5083 1.0137 2.5021 H 0 0 0 0 0 0 -0.6988 2.4898 1.6013 H 0 0 0 0 0 0 -2.8528 3.1485 0.7210 H 0 0 0 0 0 0 -5.2953 2.7378 0.5931 H 0 0 0 0 0 0 -6.2307 0.5382 1.2852 H 0 0 0 0 0 0 -4.7146 -1.2539 2.1109 H 0 0 0 0 0 0 -2.2694 -0.8539 2.2436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03563005 > 17_R_19_15_22_18 > -29.8168 > 0.000156559 > 1 > 17_R_19_15_22_18 > 17_R_19_15_22_18 > ZINC03563005-3964 $$$$ ZINC03563007 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9415 2.7636 -0.2964 C 0 0 0 0 0 0 2.8538 3.5760 0.1183 O 0 0 0 0 0 0 1.5802 3.0484 0.0679 C 0 0 0 0 0 0 1.2926 1.7257 -0.3510 C 0 0 0 0 0 0 -0.0337 1.2535 -0.3757 C 0 0 0 0 0 0 -1.1017 2.0906 0.0061 C 0 0 0 0 0 0 -0.8162 3.4077 0.4373 C 0 0 0 0 0 0 0.5098 3.8810 0.4641 C 0 0 0 0 0 0 0.8144 5.4962 0.9963 Cl 0 0 0 0 0 0 -2.4121 1.5376 -0.0270 N 0 0 0 0 0 0 -3.5940 2.1734 -0.0908 C 0 0 0 0 0 0 -3.7201 3.3954 -0.1657 O 0 0 0 0 0 0 -4.8318 1.2705 -0.0960 C 0 0 0 0 0 0 -6.0549 2.0647 0.0196 N 0 0 0 0 0 0 -6.8049 2.4427 -1.0162 C 0 0 0 0 0 0 -6.5896 2.2264 -2.2079 O 0 0 0 0 0 0 -8.0207 3.1759 -0.4857 C 0 0 1 0 0 0 -8.9327 2.6444 -0.7593 H 0 0 0 0 0 0 -7.7736 3.0255 0.9359 N 0 0 0 0 0 0 -6.6397 2.3696 1.1848 C 0 0 0 0 0 0 -6.2225 2.0845 2.3030 O 0 0 0 0 0 0 -8.0724 4.6499 -0.9343 C 0 0 0 0 0 0 -9.0553 5.4743 -0.1205 C 0 0 0 0 0 0 -10.4355 5.4128 -0.4054 C 0 0 0 0 0 0 -11.3487 6.1672 0.3567 C 0 0 0 0 0 0 -10.8854 6.9852 1.4053 C 0 0 0 0 0 0 -9.5080 7.0496 1.6912 C 0 0 0 0 0 0 -8.5939 6.2963 0.9297 C 0 0 0 0 0 0 4.0383 1.8762 0.3304 H 0 0 0 0 0 0 3.8397 2.4623 -1.3398 H 0 0 0 0 0 0 4.8674 3.3317 -0.2071 H 0 0 0 0 0 0 2.0750 1.0500 -0.6590 H 0 0 0 0 0 0 -0.2201 0.2403 -0.7010 H 0 0 0 0 0 0 -1.5986 4.0766 0.7624 H 0 0 0 0 0 0 -2.4626 0.5321 -0.0516 H 0 0 0 0 0 0 -4.8404 0.6847 -1.0165 H 0 0 0 0 0 0 -4.7657 0.5586 0.7285 H 0 0 0 0 0 0 -8.3766 3.4029 1.6504 H 0 0 0 0 0 0 -7.0820 5.1053 -0.8672 H 0 0 0 0 0 0 -8.3507 4.7034 -1.9880 H 0 0 0 0 0 0 -10.7995 4.7883 -1.2086 H 0 0 0 0 0 0 -12.4053 6.1200 0.1358 H 0 0 0 0 0 0 -11.5860 7.5650 1.9888 H 0 0 0 0 0 0 -9.1516 7.6787 2.4943 H 0 0 0 0 0 0 -7.5384 6.3510 1.1571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03563007 > 17_S_19_15_22_18 > -29.429 > 6.91728e-05 > 1 > 17_S_19_15_22_18 > 17_S_19_15_22_18 > ZINC03563007-3965 $$$$ ZINC03563157 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2039 0.5228 3.0252 C 0 0 0 0 0 0 0.8771 1.8352 2.3025 C 0 0 0 0 0 0 0.1247 2.8339 3.1997 C 0 0 0 0 0 0 -0.1537 4.0864 2.4906 N 0 0 0 0 0 0 -1.3610 4.3103 1.9080 C 0 0 0 0 0 0 -2.2762 3.4870 1.8980 O 0 0 0 0 0 0 -1.5266 5.6640 1.2689 C 0 0 0 0 0 0 -2.7744 6.0192 0.7076 C 0 0 0 0 0 0 -2.9640 7.2864 0.1315 C 0 0 0 0 0 0 -1.9057 8.2086 0.1221 C 0 0 0 0 0 0 -0.6587 7.8628 0.6765 C 0 0 0 0 0 0 -0.4363 6.5798 1.2472 C 0 0 0 0 0 0 0.8539 6.1152 1.8575 C 0 0 0 0 0 0 0.9200 4.9537 2.4365 N 0 0 0 0 0 0 2.1075 6.9398 1.7994 C 0 0 0 0 0 0 2.2443 7.9922 1.1789 O 0 0 0 0 0 0 3.1036 6.3531 2.4923 O 0 0 0 0 0 0 4.4104 6.9197 2.5162 C 0 0 0 0 0 0 5.3797 5.9268 3.1655 C 0 0 0 0 0 0 6.5392 6.2754 3.3735 O 0 0 0 0 0 0 4.8608 4.7196 3.4574 N 0 0 0 0 0 0 5.4557 3.5746 4.0313 C 0 0 0 0 0 0 4.5922 2.4689 4.1827 C 0 0 0 0 0 0 5.0868 1.2755 4.7414 C 0 0 0 0 0 0 6.4324 1.2178 5.1359 C 0 0 0 0 0 0 7.2247 2.3636 4.9513 C 0 0 0 0 0 0 6.7476 3.5047 4.4149 N 0 0 0 0 0 0 7.0891 -0.2203 5.8265 Cl 0 0 0 0 0 0 1.8216 0.6949 3.9067 H 0 0 0 0 0 0 0.2940 0.0157 3.3486 H 0 0 0 0 0 0 1.7446 -0.1587 2.3677 H 0 0 0 0 0 0 1.8013 2.2861 1.9393 H 0 0 0 0 0 0 0.2751 1.6168 1.4190 H 0 0 0 0 0 0 -0.7950 2.3793 3.5742 H 0 0 0 0 0 0 0.7180 3.0539 4.0885 H 0 0 0 0 0 0 -3.5959 5.3159 0.7243 H 0 0 0 0 0 0 -3.9217 7.5517 -0.2939 H 0 0 0 0 0 0 -2.0496 9.1886 -0.3104 H 0 0 0 0 0 0 0.1005 8.6259 0.6448 H 0 0 0 0 0 0 4.7623 7.1393 1.5064 H 0 0 0 0 0 0 4.4091 7.8524 3.0824 H 0 0 0 0 0 0 3.8842 4.6443 3.2188 H 0 0 0 0 0 0 3.5581 2.5196 3.8765 H 0 0 0 0 0 0 4.4429 0.4172 4.8649 H 0 0 0 0 0 0 8.2655 2.3664 5.2396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03563157 > 14.5857 > 8.49594e-05 > 1 > ZINC03563157-3966 $$$$ ZINC03563158 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.6780 -1.5938 -2.9010 C 0 0 0 0 0 0 -7.4353 -0.2951 -2.5991 C 0 0 0 0 0 0 -7.8133 -0.1616 -1.1130 C 0 0 0 0 0 0 -8.5299 1.0906 -0.8511 N 0 0 0 0 0 0 -9.8681 1.1793 -1.0735 C 0 0 0 0 0 0 -10.5606 0.2359 -1.4568 O 0 0 0 0 0 0 -10.4698 2.5401 -0.8461 C 0 0 0 0 0 0 -11.8332 2.7587 -1.1484 C 0 0 0 0 0 0 -12.4052 4.0319 -0.9874 C 0 0 0 0 0 0 -11.6099 5.0968 -0.5346 C 0 0 0 0 0 0 -10.2520 4.8867 -0.2283 C 0 0 0 0 0 0 -9.6589 3.6008 -0.3542 C 0 0 0 0 0 0 -8.2255 3.2788 -0.0496 C 0 0 0 0 0 0 -7.7455 2.1044 -0.3283 N 0 0 0 0 0 0 -7.3261 4.2749 0.6188 C 0 0 0 0 0 0 -7.7080 5.2970 1.1880 O 0 0 0 0 0 0 -6.0320 3.8937 0.5715 O 0 0 0 0 0 0 -5.0406 4.6945 1.2105 C 0 0 0 0 0 0 -3.6690 4.0197 1.1084 C 0 0 0 0 0 0 -2.6811 4.5905 1.5621 O 0 0 0 0 0 0 -3.6273 2.8193 0.5082 N 0 0 0 0 0 0 -2.5081 1.9776 0.2487 C 0 0 0 0 0 0 -1.2734 2.0771 0.9301 C 0 0 0 0 0 0 -0.2457 1.1790 0.5996 C 0 0 0 0 0 0 -0.4854 0.2155 -0.3916 C 0 0 0 0 0 0 -1.6591 0.1054 -1.0382 N 0 0 0 0 0 0 -2.6452 0.9651 -0.7253 C 0 0 0 0 0 0 -4.1437 0.7996 -1.5693 Cl 0 0 0 0 0 0 -5.7520 -1.6562 -2.3286 H 0 0 0 0 0 0 -7.2825 -2.4682 -2.6579 H 0 0 0 0 0 0 -6.4176 -1.6544 -3.9580 H 0 0 0 0 0 0 -8.3359 -0.2600 -3.2137 H 0 0 0 0 0 0 -6.8260 0.5580 -2.8997 H 0 0 0 0 0 0 -6.9123 -0.2096 -0.4992 H 0 0 0 0 0 0 -8.4207 -1.0147 -0.8035 H 0 0 0 0 0 0 -12.4434 1.9450 -1.5162 H 0 0 0 0 0 0 -13.4477 4.1924 -1.2235 H 0 0 0 0 0 0 -12.0410 6.0816 -0.4241 H 0 0 0 0 0 0 -9.6964 5.7514 0.0947 H 0 0 0 0 0 0 -5.2797 4.8366 2.2661 H 0 0 0 0 0 0 -4.9881 5.6796 0.7437 H 0 0 0 0 0 0 -4.5140 2.5173 0.1224 H 0 0 0 0 0 0 -1.0946 2.8068 1.7044 H 0 0 0 0 0 0 0.7106 1.2273 1.0997 H 0 0 0 0 0 0 0.2842 -0.4900 -0.6684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03563158 > 2.6928 > 8.12751e-05 > 1 > ZINC03563158-3967 $$$$ ZINC03564133 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7046 7.6336 -1.8172 C 0 0 0 0 0 0 1.7669 6.7057 -2.3334 C 0 0 0 0 0 0 2.0500 5.3530 -1.9935 C 0 0 0 0 0 0 3.1237 5.0044 -2.7686 C 0 0 0 0 0 0 3.4750 6.0713 -3.5337 O 0 0 0 0 0 0 2.6136 7.1400 -3.2526 N 0 0 0 0 0 0 3.9487 3.7722 -2.9428 C 0 0 0 0 0 0 1.3217 4.5251 -1.0068 C 0 0 0 0 0 0 0.3733 4.9376 -0.3349 O 0 0 0 0 0 0 1.8061 3.2716 -0.9199 O 0 0 0 0 0 0 1.2479 2.3128 -0.0181 C 0 0 1 0 0 0 0.1590 2.4003 -0.0337 H 0 0 0 0 0 0 1.5691 0.8868 -0.4616 C 0 0 0 0 0 0 0.5820 -0.1211 -0.3809 C 0 0 0 0 0 0 0.8722 -1.4363 -0.7939 C 0 0 0 0 0 0 2.1517 -1.7544 -1.2876 C 0 0 0 0 0 0 3.1426 -0.7576 -1.3658 C 0 0 0 0 0 0 2.8524 0.5575 -0.9541 C 0 0 0 0 0 0 1.7344 2.5942 1.4238 C 0 0 0 0 0 0 2.7222 2.0172 1.8761 O 0 0 0 0 0 0 1.0383 3.5215 2.1055 N 0 0 0 0 0 0 1.2292 3.9873 3.4335 C 0 0 0 0 0 0 0.7319 5.2672 3.7499 C 0 0 0 0 0 0 0.8676 5.7864 5.0516 C 0 0 0 0 0 0 1.4971 5.0273 6.0693 C 0 0 0 0 0 0 1.9816 3.7385 5.7521 C 0 0 0 0 0 0 1.8470 3.2212 4.4492 C 0 0 0 0 0 0 2.7425 2.7713 6.9646 Cl 0 0 0 0 0 0 1.6623 5.4717 7.3648 O 0 0 0 0 0 0 1.2093 6.7752 7.6975 C 0 0 0 0 0 0 0.8127 7.7901 -0.7443 H 0 0 0 0 0 0 0.7548 8.6096 -2.3009 H 0 0 0 0 0 0 -0.2896 7.2258 -1.9977 H 0 0 0 0 0 0 3.3271 2.9283 -3.2418 H 0 0 0 0 0 0 4.7096 3.9171 -3.7099 H 0 0 0 0 0 0 4.4544 3.5127 -2.0131 H 0 0 0 0 0 0 -0.4031 0.1078 -0.0012 H 0 0 0 0 0 0 0.1139 -2.2034 -0.7290 H 0 0 0 0 0 0 2.3754 -2.7644 -1.6003 H 0 0 0 0 0 0 4.1282 -1.0028 -1.7346 H 0 0 0 0 0 0 3.6221 1.3139 -1.0014 H 0 0 0 0 0 0 0.3607 4.0260 1.5475 H 0 0 0 0 0 0 0.2480 5.8685 2.9933 H 0 0 0 0 0 0 0.4775 6.7735 5.2444 H 0 0 0 0 0 0 2.2221 2.2276 4.2545 H 0 0 0 0 0 0 1.7167 7.5377 7.1050 H 0 0 0 0 0 0 0.1308 6.8690 7.5639 H 0 0 0 0 0 0 1.4290 6.9740 8.7465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03564133 > 11_S_10_19_13_12 > -0.153261 > 6.16922e-05 > 1 > 11_S_10_19_13_12 > 11_S_10_19_13_12 > ZINC03564133-3968 $$$$ ZINC03564135 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5814 4.3563 0.3236 C 0 0 0 0 0 0 1.1421 2.9749 -0.0695 C 0 0 0 0 0 0 -0.1483 2.4844 -0.4158 C 0 0 0 0 0 0 0.0328 1.1541 -0.6851 C 0 0 0 0 0 0 1.3459 0.8484 -0.5144 O 0 0 0 0 0 0 2.0382 2.0031 -0.1259 N 0 0 0 0 0 0 -0.8534 0.0285 -1.1060 C 0 0 0 0 0 0 -1.4012 3.2700 -0.4664 C 0 0 0 0 0 0 -1.4612 4.4783 -0.2270 O 0 0 0 0 0 0 -2.4705 2.5238 -0.8030 O 0 0 0 0 0 0 -3.7769 3.0937 -0.9162 C 0 0 2 0 0 0 -3.9303 3.7995 -0.0966 H 0 0 0 0 0 0 -4.8588 2.0254 -0.7694 C 0 0 0 0 0 0 -4.7105 0.7610 -1.3834 C 0 0 0 0 0 0 -5.7087 -0.2223 -1.2417 C 0 0 0 0 0 0 -6.8639 0.0514 -0.4852 C 0 0 0 0 0 0 -7.0220 1.3099 0.1259 C 0 0 0 0 0 0 -6.0241 2.2940 -0.0167 C 0 0 0 0 0 0 -3.9046 3.8676 -2.2503 C 0 0 0 0 0 0 -4.3697 3.3218 -3.2498 O 0 0 0 0 0 0 -3.4419 5.1306 -2.2404 N 0 0 0 0 0 0 -3.4270 6.0869 -3.2904 C 0 0 0 0 0 0 -2.4740 7.1218 -3.2118 C 0 0 0 0 0 0 -2.4134 8.1164 -4.2065 C 0 0 0 0 0 0 -3.3163 8.1007 -5.2987 C 0 0 0 0 0 0 -4.2801 7.0697 -5.3665 C 0 0 0 0 0 0 -4.3382 6.0744 -4.3719 C 0 0 0 0 0 0 -5.4108 7.0190 -6.6717 Cl 0 0 0 0 0 0 -3.3156 9.0428 -6.3064 O 0 0 0 0 0 0 -2.3367 10.0703 -6.2734 C 0 0 0 0 0 0 1.0522 4.6944 1.2141 H 0 0 0 0 0 0 2.6496 4.3912 0.5402 H 0 0 0 0 0 0 1.3824 5.0699 -0.4755 H 0 0 0 0 0 0 -1.2967 0.2310 -2.0806 H 0 0 0 0 0 0 -0.2925 -0.9034 -1.1793 H 0 0 0 0 0 0 -1.6591 -0.1203 -0.3873 H 0 0 0 0 0 0 -3.8341 0.5502 -1.9787 H 0 0 0 0 0 0 -5.5910 -1.1840 -1.7200 H 0 0 0 0 0 0 -7.6315 -0.7018 -0.3793 H 0 0 0 0 0 0 -7.9116 1.5210 0.7018 H 0 0 0 0 0 0 -6.1604 3.2562 0.4552 H 0 0 0 0 0 0 -2.9391 5.3825 -1.3986 H 0 0 0 0 0 0 -1.7724 7.1583 -2.3904 H 0 0 0 0 0 0 -1.6623 8.8843 -4.1072 H 0 0 0 0 0 0 -5.0979 5.3119 -4.4583 H 0 0 0 0 0 0 -2.4419 10.6930 -5.3841 H 0 0 0 0 0 0 -1.3264 9.6609 -6.3130 H 0 0 0 0 0 0 -2.4645 10.7150 -7.1430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03564135 > 11_R_10_19_13_12 > -0.153261 > 0.00011685 > 1 > 11_R_10_19_13_12 > 11_R_10_19_13_12 > ZINC03564135-3969 $$$$ ZINC03567340 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5279 0.7438 -0.6575 C 0 0 0 0 0 0 -0.1825 2.2155 -0.4763 C 0 0 0 0 0 0 0.6475 2.7323 -1.2192 O 0 0 0 0 0 0 -0.8448 2.8558 0.5026 N 0 0 0 0 0 0 -0.7454 4.2126 0.9167 C 0 0 0 0 0 0 0.3655 5.0413 0.6313 C 0 0 0 0 0 0 0.3991 6.3730 1.0883 C 0 0 0 0 0 0 -0.6721 6.9035 1.8459 C 0 0 0 0 0 0 -1.7708 6.0671 2.1434 C 0 0 0 0 0 0 -1.8055 4.7353 1.6863 C 0 0 0 0 0 0 -0.6711 8.3110 2.3390 C 0 0 0 0 0 0 -1.5480 8.7807 3.0640 O 0 0 0 0 0 0 0.3824 9.0175 1.8979 O 0 0 0 0 0 0 0.5276 10.3808 2.2886 C 0 0 0 0 0 0 1.7585 10.9942 1.6148 C 0 0 0 0 0 0 2.1369 12.1087 1.9671 O 0 0 0 0 0 0 2.3410 10.2597 0.6488 N 0 0 0 0 0 0 3.4769 10.5379 -0.1611 C 0 0 0 0 0 0 3.6886 9.6995 -1.2769 C 0 0 0 0 0 0 4.7970 9.8995 -2.1215 C 0 0 0 0 0 0 5.7070 10.9391 -1.8553 C 0 0 0 0 0 0 5.5131 11.7790 -0.7432 C 0 0 0 0 0 0 4.4043 11.5755 0.1062 C 0 0 0 0 0 0 6.6847 13.0701 -0.4416 S 0 0 0 0 0 0 6.0039 14.1686 0.8325 C 0 0 0 0 0 0 0.0793 0.3073 -1.4513 H 0 0 0 0 0 0 -0.3356 0.1879 0.2600 H 0 0 0 0 0 0 -1.5766 0.6269 -0.9304 H 0 0 0 0 0 0 -1.5429 2.3077 0.9780 H 0 0 0 0 0 0 1.2107 4.6741 0.0682 H 0 0 0 0 0 0 1.2652 6.9723 0.8516 H 0 0 0 0 0 0 -2.5988 6.4480 2.7254 H 0 0 0 0 0 0 -2.6622 4.1233 1.9285 H 0 0 0 0 0 0 -0.3514 10.9613 2.0022 H 0 0 0 0 0 0 0.6399 10.4565 3.3717 H 0 0 0 0 0 0 1.8641 9.3894 0.4676 H 0 0 0 0 0 0 3.0015 8.8958 -1.5003 H 0 0 0 0 0 0 4.9506 9.2557 -2.9753 H 0 0 0 0 0 0 6.5575 11.0935 -2.5037 H 0 0 0 0 0 0 4.2808 12.2131 0.9645 H 0 0 0 0 0 0 6.6637 15.0237 0.9786 H 0 0 0 0 0 0 5.0225 14.5394 0.5355 H 0 0 0 0 0 0 5.9104 13.6454 1.7843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03567340 > -8.31208 > 6.15422e-05 > 1 > ZINC03567340-3970 $$$$ ZINC03567461 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -16.0199 1.6201 7.2182 C 0 0 0 0 0 0 -14.6322 1.2738 6.6965 C 0 0 0 0 0 0 -13.7145 1.1052 7.4943 O 0 0 0 0 0 0 -14.5083 1.1990 5.3605 N 0 0 0 0 0 0 -13.3523 0.8881 4.5955 C 0 0 0 0 0 0 -13.2899 1.3835 3.2768 C 0 0 0 0 0 0 -12.1815 1.0949 2.4599 C 0 0 0 0 0 0 -11.1295 0.2993 2.9514 C 0 0 0 0 0 0 -11.1816 -0.2218 4.2667 C 0 0 0 0 0 0 -12.3005 0.0735 5.0781 C 0 0 0 0 0 0 -10.0944 -1.0800 4.8157 C 0 0 0 0 0 0 -10.1743 -1.6951 5.8784 O 0 0 0 0 0 0 -9.0047 -1.1002 4.0312 O 0 0 0 0 0 0 -7.8828 -1.8945 4.4057 C 0 0 0 0 0 0 -6.7310 -1.6552 3.4270 C 0 0 0 0 0 0 -5.8448 -2.4994 3.3256 O 0 0 0 0 0 0 -6.7582 -0.4927 2.7498 N 0 0 0 0 0 0 -5.8494 0.0224 1.7851 C 0 0 0 0 0 0 -5.9204 1.4044 1.5077 C 0 0 0 0 0 0 -5.0660 1.9861 0.5518 C 0 0 0 0 0 0 -4.1359 1.1903 -0.1429 C 0 0 0 0 0 0 -4.0619 -0.1934 0.1180 C 0 0 0 0 0 0 -4.9184 -0.7745 1.0742 C 0 0 0 0 0 0 -2.9191 -1.2305 -0.7465 S 0 0 0 0 0 0 -1.6697 -0.1719 -1.5260 C 0 0 0 0 0 0 -16.7531 0.8908 6.8738 H 0 0 0 0 0 0 -16.0255 1.6164 8.3087 H 0 0 0 0 0 0 -16.3198 2.6121 6.8811 H 0 0 0 0 0 0 -15.3276 1.4528 4.8335 H 0 0 0 0 0 0 -14.0870 1.9966 2.8820 H 0 0 0 0 0 0 -12.1397 1.4823 1.4521 H 0 0 0 0 0 0 -10.2945 0.0838 2.3006 H 0 0 0 0 0 0 -12.3417 -0.3382 6.0773 H 0 0 0 0 0 0 -8.1491 -2.9531 4.3995 H 0 0 0 0 0 0 -7.5413 -1.6409 5.4110 H 0 0 0 0 0 0 -7.5344 0.1010 2.9991 H 0 0 0 0 0 0 -6.6267 2.0340 2.0296 H 0 0 0 0 0 0 -5.1247 3.0455 0.3489 H 0 0 0 0 0 0 -3.4948 1.6528 -0.8766 H 0 0 0 0 0 0 -4.8456 -1.8390 1.2393 H 0 0 0 0 0 0 -2.1157 0.4404 -2.3094 H 0 0 0 0 0 0 -0.8920 -0.7876 -1.9780 H 0 0 0 0 0 0 -1.2044 0.4796 -0.7860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03567461 > -10.3636 > 0.000113836 > 1 > ZINC03567461-3971 $$$$ ZINC03567527 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -13.7196 -0.9225 0.0776 C 0 0 0 0 0 0 -12.2797 -0.6948 -1.0012 S 0 0 0 0 0 0 -10.9410 -0.0879 -0.0169 C 0 0 0 0 0 0 -10.9671 -0.1803 1.3899 C 0 0 0 0 0 0 -9.8800 0.2990 2.1447 C 0 0 0 0 0 0 -8.7684 0.8726 1.4984 C 0 0 0 0 0 0 -8.7347 0.9801 0.0918 C 0 0 0 0 0 0 -9.8273 0.4853 -0.6623 C 0 0 0 0 0 0 -7.5700 1.5537 -0.4882 N 0 0 0 0 0 0 -7.3891 2.0816 -1.7114 C 0 0 0 0 0 0 -8.2643 2.1648 -2.5682 O 0 0 0 0 0 0 -5.9923 2.6186 -2.0252 C 0 0 0 0 0 0 -4.8655 2.7138 -0.5899 S 0 0 0 0 0 0 -3.4528 3.3692 -1.4158 C 0 0 0 0 0 0 -3.3125 3.6303 -2.7290 N 0 0 0 0 0 0 -2.0000 4.1469 -2.9362 N 0 0 0 0 0 0 -1.4378 4.1653 -1.7558 C 0 0 0 0 0 0 -2.3042 3.7013 -0.8491 N 0 0 0 0 0 0 -1.7591 3.7051 0.3836 C 0 0 0 0 0 0 -2.2341 3.3304 1.6366 C 0 0 0 0 0 0 -1.3303 3.4917 2.7087 C 0 0 0 0 0 0 -0.0283 4.0027 2.5085 C 0 0 0 0 0 0 0.4346 4.3775 1.2278 C 0 0 0 0 0 0 -0.4610 4.2159 0.1759 C 0 0 0 0 0 0 -0.2820 4.4946 -1.1555 N 0 0 0 0 0 0 0.5666 4.8700 -1.5487 H 0 0 0 0 0 0 -13.9460 -0.0005 0.6133 H 0 0 0 0 0 0 -14.5902 -1.1952 -0.5190 H 0 0 0 0 0 0 -13.5399 -1.7191 0.7994 H 0 0 0 0 0 0 -11.8063 -0.6231 1.9024 H 0 0 0 0 0 0 -9.8986 0.2241 3.2220 H 0 0 0 0 0 0 -7.9439 1.2344 2.0957 H 0 0 0 0 0 0 -9.8310 0.5284 -1.7411 H 0 0 0 0 0 0 -6.7610 1.6363 0.1099 H 0 0 0 0 0 0 -6.0980 3.6124 -2.4623 H 0 0 0 0 0 0 -5.5479 1.9813 -2.7905 H 0 0 0 0 0 0 -3.2288 2.9401 1.7918 H 0 0 0 0 0 0 -1.6421 3.2179 3.7067 H 0 0 0 0 0 0 0.6317 4.1100 3.3575 H 0 0 0 0 0 0 1.4321 4.7673 1.0857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03567527 > 14.9301 > 8.41474e-05 > 1 > ZINC03567527-3972 $$$$ ZINC03567659 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 11.7582 5.1482 -0.0985 C 0 0 0 0 0 0 12.1988 4.7744 -1.3809 C 0 0 0 0 0 0 11.2959 4.1987 -2.2939 C 0 0 0 0 0 0 9.9481 3.9979 -1.9316 C 0 0 0 0 0 0 9.4943 4.3867 -0.6422 C 0 0 0 0 0 0 10.4136 4.9518 0.2683 C 0 0 0 0 0 0 8.2068 4.2169 -0.2552 N 0 0 0 0 0 0 7.8652 3.4564 0.9415 C 0 0 0 0 0 0 6.9694 2.2580 0.5830 C 0 0 0 0 0 0 6.1680 3.4566 -1.4307 C 0 0 0 0 0 0 7.0732 4.6464 -1.0711 C 0 0 0 0 0 0 4.7965 1.6238 -0.4625 C 0 0 0 0 0 0 3.4054 2.1840 -0.1907 C 0 0 0 0 0 0 3.3107 3.3052 0.3082 O 0 0 0 0 0 0 2.3450 1.4371 -0.4993 N 0 0 0 0 0 0 1.0505 1.9137 -0.2471 N 0 0 0 0 0 0 0.0073 1.1397 -0.5606 C 0 0 0 0 0 0 0.1655 0.0224 -1.0519 O 0 0 0 0 0 0 -1.3525 1.6697 -0.2079 C 0 0 0 0 0 0 -1.6322 3.0574 -0.2422 C 0 0 0 0 0 0 -2.9206 3.5313 0.0779 C 0 0 0 0 0 0 -3.9413 2.6264 0.4248 C 0 0 0 0 0 0 -3.6759 1.2447 0.4457 C 0 0 0 0 0 0 -2.3888 0.7686 0.1256 C 0 0 0 0 0 0 -5.5147 3.2110 0.8170 Cl 0 0 0 0 0 0 9.1083 3.3959 -2.8299 O 0 0 0 0 0 0 12.4515 5.5911 0.6029 H 0 0 0 0 0 0 13.2315 4.9268 -1.6629 H 0 0 0 0 0 0 11.6568 3.9086 -3.2698 H 0 0 0 0 0 0 10.0908 5.2582 1.2523 H 0 0 0 0 0 0 7.3622 4.1172 1.6499 H 0 0 0 0 0 0 8.7683 3.0996 1.4413 H 0 0 0 0 0 0 6.6461 1.7630 1.5001 H 0 0 0 0 0 0 7.5441 1.5276 0.0101 H 0 0 0 0 0 0 6.6796 2.7941 -2.1300 H 0 0 0 0 0 0 5.2749 3.8225 -1.9395 H 0 0 0 0 0 0 6.5088 5.3953 -0.5128 H 0 0 0 0 0 0 7.4150 5.1498 -1.9777 H 0 0 0 0 0 0 4.9484 0.7802 0.2128 H 0 0 0 0 0 0 4.8686 1.2379 -1.4809 H 0 0 0 0 0 0 2.3047 0.5050 -0.9032 H 0 0 0 0 0 0 1.0323 2.8164 0.2096 H 0 0 0 0 0 0 -0.8731 3.7720 -0.5239 H 0 0 0 0 0 0 -3.1343 4.5903 0.0524 H 0 0 0 0 0 0 -4.4633 0.5508 0.7034 H 0 0 0 0 0 0 -2.1988 -0.2962 0.1361 H 0 0 0 0 0 0 9.5462 3.2216 -3.6506 H 0 0 0 0 0 0 5.7936 2.6937 -0.2126 N 0 3 0 0 0 0 5.2780 3.3544 0.3619 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 48 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03567659 > 1.29465 > 8.67544e-05 > 1 > ZINC03567659-3973 $$$$ ZINC03567920 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6053 0.6021 -2.2234 C 0 0 0 0 0 0 2.9114 2.3014 -1.6675 S 0 0 0 0 0 0 1.6399 2.7557 -0.5239 C 0 0 0 0 0 0 0.6021 1.8656 -0.1793 C 0 0 0 0 0 0 -0.3903 2.2686 0.7341 C 0 0 0 0 0 0 -0.3517 3.5550 1.3062 C 0 0 0 0 0 0 0.6881 4.4551 0.9680 C 0 0 0 0 0 0 1.6768 4.0417 0.0491 C 0 0 0 0 0 0 0.8085 5.7723 1.4904 N 0 0 0 0 0 0 0.0756 6.4278 2.4100 C 0 0 0 0 0 0 -0.8972 5.9590 2.9957 O 0 0 0 0 0 0 0.5156 7.8606 2.7280 C 0 0 0 0 0 0 1.6683 8.1847 1.9601 O 0 0 0 0 0 0 2.2445 9.3889 2.0696 C 0 0 0 0 0 0 1.8249 10.2691 2.8218 O 0 0 0 0 0 0 3.4101 9.5237 1.2021 C 0 0 0 0 0 0 4.1732 10.6649 1.1349 C 0 0 0 0 0 0 5.4925 10.5096 0.0077 S 0 0 0 0 0 0 4.9445 8.8746 -0.3360 C 0 0 0 0 0 0 3.8693 8.5053 0.3518 N 0 0 0 0 0 0 5.5840 8.0443 -1.2330 N 0 0 0 0 0 0 6.7790 8.1970 -2.0383 C 0 0 0 0 0 0 8.0112 7.7173 -1.3065 C 0 0 0 0 0 0 8.8128 6.7356 -1.7443 C 0 0 0 0 0 0 1.6394 0.5291 -2.7234 H 0 0 0 0 0 0 3.3783 0.2970 -2.9288 H 0 0 0 0 0 0 2.6223 -0.0876 -1.3794 H 0 0 0 0 0 0 0.5495 0.8754 -0.6031 H 0 0 0 0 0 0 -1.1872 1.5893 0.9989 H 0 0 0 0 0 0 -1.1347 3.8226 1.9993 H 0 0 0 0 0 0 2.4794 4.7103 -0.2267 H 0 0 0 0 0 0 1.5756 6.3259 1.1323 H 0 0 0 0 0 0 -0.3043 8.5435 2.4986 H 0 0 0 0 0 0 0.7299 7.9378 3.7954 H 0 0 0 0 0 0 4.0277 11.5814 1.6869 H 0 0 0 0 0 0 5.1833 7.1188 -1.2627 H 0 0 0 0 0 0 6.6568 7.6415 -2.9693 H 0 0 0 0 0 0 6.9100 9.2457 -2.3092 H 0 0 0 0 0 0 8.2420 8.2157 -0.3752 H 0 0 0 0 0 0 9.6828 6.4352 -1.1790 H 0 0 0 0 0 0 8.6123 6.2175 -2.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03567920 > -28.3275 > 6.22688e-05 > 1 > ZINC03567920-3974 $$$$ ZINC03568172 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -17.0659 -0.2407 -0.1679 C 0 0 0 0 0 0 -16.1503 0.7315 0.3145 O 0 0 0 0 0 0 -15.0789 1.0682 -0.4829 C 0 0 0 0 0 0 -14.1803 2.0252 0.0265 C 0 0 0 0 0 0 -13.0568 2.4304 -0.7183 C 0 0 0 0 0 0 -12.8111 1.8767 -1.9921 C 0 0 0 0 0 0 -13.7100 0.9239 -2.5119 C 0 0 0 0 0 0 -14.8336 0.5189 -1.7654 C 0 0 0 0 0 0 -11.7547 2.2513 -2.7365 N 0 0 0 0 0 0 -10.4517 2.6418 -2.4458 C 0 0 0 0 0 0 -9.9519 2.7954 -1.2156 N 0 0 0 0 0 0 -8.6228 3.1934 -1.2388 N 0 0 0 0 0 0 -8.1554 3.3263 -2.4862 C 0 0 0 0 0 0 -9.3230 2.9659 -3.7506 S 0 0 0 0 0 0 -6.5106 3.8097 -2.9043 S 0 0 0 0 0 0 -5.8776 4.2156 -1.2504 C 0 0 0 0 0 0 -4.4240 4.6996 -1.3157 C 0 0 0 0 0 0 -3.8555 5.0380 0.0723 C 0 0 0 0 0 0 -2.4675 5.4868 -0.0129 N 0 0 0 0 0 0 -1.3616 4.6301 -0.1301 C 0 0 0 0 0 0 -1.2755 3.2288 -0.1913 C 0 0 0 0 0 0 0.0178 2.6668 -0.3131 C 0 0 0 0 0 0 1.1700 3.4953 -0.3701 C 0 0 0 0 0 0 1.0554 4.9045 -0.3070 C 0 0 0 0 0 0 -0.2402 5.4312 -0.1865 C 0 0 0 0 0 0 -0.6904 6.7479 -0.1028 N 0 0 0 0 0 0 -0.1012 7.5631 -0.1203 H 0 0 0 0 0 0 -2.0283 6.7675 -0.0009 C 0 0 0 0 0 0 -2.7151 7.7802 0.0851 O 0 0 0 0 0 0 -16.5751 -1.1994 -0.3407 H 0 0 0 0 0 0 -17.8462 -0.3998 0.5762 H 0 0 0 0 0 0 -17.5502 0.0898 -1.0877 H 0 0 0 0 0 0 -14.3556 2.4549 1.0016 H 0 0 0 0 0 0 -12.3930 3.1721 -0.2991 H 0 0 0 0 0 0 -13.5462 0.4866 -3.4855 H 0 0 0 0 0 0 -15.4925 -0.2160 -2.2002 H 0 0 0 0 0 0 -11.8797 2.0725 -3.7198 H 0 0 0 0 0 0 -5.9493 3.3318 -0.6150 H 0 0 0 0 0 0 -6.5099 4.9859 -0.8063 H 0 0 0 0 0 0 -4.3669 5.5808 -1.9567 H 0 0 0 0 0 0 -3.8105 3.9329 -1.7904 H 0 0 0 0 0 0 -3.9103 4.1703 0.7302 H 0 0 0 0 0 0 -4.4613 5.8153 0.5427 H 0 0 0 0 0 0 -2.1574 2.6065 -0.1491 H 0 0 0 0 0 0 0.1288 1.5930 -0.3640 H 0 0 0 0 0 0 2.1475 3.0438 -0.4634 H 0 0 0 0 0 0 1.9269 5.5414 -0.3505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03568172 > 14.6098 > 6.88068e-05 > 1 > ZINC03568172-3975 $$$$ ZINC03568510 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2159 -3.2915 -2.8455 C 0 0 0 0 0 0 -0.5261 -3.3913 -1.4919 C 0 0 0 0 0 0 -0.3977 -4.7955 -0.8681 C 0 0 0 0 0 0 -0.1614 -2.3138 -0.5183 N 0 0 0 0 0 0 1.1518 -2.0533 -0.2467 C 0 0 0 0 0 0 2.0883 -2.7912 -0.5640 O 0 0 0 0 0 0 1.4438 -0.7385 0.4147 C 0 0 0 0 0 0 2.7657 -0.2684 0.5747 C 0 0 0 0 0 0 3.0002 0.9803 1.1828 C 0 0 0 0 0 0 1.9147 1.7578 1.6304 C 0 0 0 0 0 0 0.5966 1.2867 1.4732 C 0 0 0 0 0 0 0.3570 0.0379 0.8643 C 0 0 0 0 0 0 -0.9541 -0.4265 0.7441 N 0 0 0 0 0 0 -1.1842 -1.5531 0.1374 C 0 0 0 0 0 0 -2.8490 -2.3209 0.1249 S 0 0 0 0 0 0 -3.8084 -1.1109 1.0920 C 0 0 0 0 0 0 -5.2849 -1.4663 1.2611 C 0 0 0 0 0 0 -5.8833 -1.0620 2.2533 O 0 0 0 0 0 0 -5.8483 -2.2034 0.2893 N 0 0 0 0 0 0 -7.1739 -2.7001 0.1706 C 0 0 0 0 0 0 -8.2735 -2.2654 0.9513 C 0 0 0 0 0 0 -9.5625 -2.8158 0.7540 C 0 0 0 0 0 0 -9.7384 -3.8061 -0.2412 C 0 0 0 0 0 0 -8.6509 -4.2331 -1.0274 C 0 0 0 0 0 0 -7.3758 -3.6782 -0.8224 C 0 0 0 0 0 0 -6.3309 -4.0836 -1.5835 F 0 0 0 0 0 0 -10.7081 -2.3619 1.5699 N 0 3 0 0 0 0 -11.7964 -2.8957 1.3809 O 0 0 0 0 0 0 -10.5209 -1.4725 2.3926 O 0 5 0 0 0 0 1.2676 -3.5694 -2.7751 H 0 0 0 0 0 0 -0.2311 -3.9621 -3.5802 H 0 0 0 0 0 0 0.1628 -2.2822 -3.2553 H 0 0 0 0 0 0 -1.5561 -3.2871 -1.8213 H 0 0 0 0 0 0 -0.7449 -5.5639 -1.5594 H 0 0 0 0 0 0 0.6363 -5.0321 -0.6135 H 0 0 0 0 0 0 -0.9909 -4.8837 0.0424 H 0 0 0 0 0 0 3.5990 -0.8640 0.2282 H 0 0 0 0 0 0 4.0117 1.3404 1.3048 H 0 0 0 0 0 0 2.0926 2.7149 2.0986 H 0 0 0 0 0 0 -0.2305 1.8855 1.8268 H 0 0 0 0 0 0 -3.3582 -1.0135 2.0809 H 0 0 0 0 0 0 -3.7430 -0.1326 0.6152 H 0 0 0 0 0 0 -5.2180 -2.5220 -0.4339 H 0 0 0 0 0 0 -8.1533 -1.5041 1.7071 H 0 0 0 0 0 0 -10.7148 -4.2389 -0.4076 H 0 0 0 0 0 0 -8.7918 -4.9855 -1.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03568510 > 16.4688 > 0.000132904 > 1 > ZINC03568510-3976 $$$$ ZINC03569771 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8111 4.2112 -7.7074 C 0 0 0 0 0 0 -2.6101 3.4763 -6.5203 C 0 0 0 0 0 0 -1.6598 2.4271 -6.4779 C 0 0 0 0 0 0 -0.9298 2.1103 -7.6440 C 0 0 0 0 0 0 -1.1369 2.8437 -8.8264 C 0 0 0 0 0 0 -2.0720 3.8959 -8.8647 C 0 0 0 0 0 0 -0.2202 2.4012 -10.2999 S 0 0 0 0 0 0 -0.5754 3.3035 -11.4051 O 0 0 0 0 0 0 1.1794 2.1374 -9.9394 O 0 0 0 0 0 0 -0.8603 0.8566 -10.7183 N 0 0 0 0 0 0 -2.1429 0.4643 -10.8033 C 0 0 0 0 0 0 -2.4648 -0.8833 -10.5358 C 0 0 0 0 0 0 -3.8013 -1.3224 -10.6093 C 0 0 0 0 0 0 -4.8222 -0.4193 -10.9575 C 0 0 0 0 0 0 -4.5068 0.9229 -11.2361 C 0 0 0 0 0 0 -3.1715 1.3641 -11.1620 C 0 0 0 0 0 0 -6.1055 -0.8418 -11.0270 F 0 0 0 0 0 0 -1.4517 1.6139 -5.2353 C 0 0 0 0 0 0 -1.1481 0.4253 -5.2990 O 0 0 0 0 0 0 -1.5570 2.2834 -4.0833 N 0 0 0 0 0 0 -1.3693 1.6807 -2.7714 C 0 0 0 0 0 0 -1.6570 2.6884 -1.6418 C 0 0 0 0 0 0 -1.3747 2.0594 -0.2628 C 0 0 0 0 0 0 -1.6470 3.0482 0.8825 C 0 0 0 0 0 0 -3.0846 3.5856 0.8219 C 0 0 0 0 0 0 -3.3779 4.2214 -0.5451 C 0 0 0 0 0 0 -3.1024 3.2341 -1.6914 C 0 0 0 0 0 0 -3.5383 5.0104 -7.7342 H 0 0 0 0 0 0 -3.2035 3.7157 -5.6491 H 0 0 0 0 0 0 -0.2124 1.3013 -7.6408 H 0 0 0 0 0 0 -2.2210 4.4473 -9.7820 H 0 0 0 0 0 0 -0.1719 0.1277 -10.6266 H 0 0 0 0 0 0 -1.6954 -1.5910 -10.2633 H 0 0 0 0 0 0 -4.0480 -2.3522 -10.3984 H 0 0 0 0 0 0 -5.2916 1.6112 -11.5117 H 0 0 0 0 0 0 -2.9502 2.3950 -11.3959 H 0 0 0 0 0 0 -1.7531 3.2697 -4.1293 H 0 0 0 0 0 0 -0.3438 1.3133 -2.6980 H 0 0 0 0 0 0 -2.0207 0.8093 -2.6770 H 0 0 0 0 0 0 -0.9730 3.5305 -1.7632 H 0 0 0 0 0 0 -1.9931 1.1705 -0.1284 H 0 0 0 0 0 0 -0.3388 1.7215 -0.2110 H 0 0 0 0 0 0 -1.4727 2.5617 1.8431 H 0 0 0 0 0 0 -0.9418 3.8787 0.8266 H 0 0 0 0 0 0 -3.2430 4.3170 1.6155 H 0 0 0 0 0 0 -3.7884 2.7729 1.0078 H 0 0 0 0 0 0 -2.7631 5.1134 -0.6729 H 0 0 0 0 0 0 -4.4155 4.5555 -0.5831 H 0 0 0 0 0 0 -3.2956 3.7328 -2.6412 H 0 0 0 0 0 0 -3.8091 2.4048 -1.6336 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03569771 > -19.0832 > 0.00012094 > 1 > ZINC03569771-3977 $$$$ ZINC03569797 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.6172 0.0678 0.6050 C 0 0 0 0 0 0 2.1457 0.4102 0.7683 C 0 0 0 0 0 0 1.7948 1.7265 1.1396 C 0 0 0 0 0 0 0.4454 2.0859 1.3224 C 0 0 0 0 0 0 -0.5801 1.1329 1.1271 C 0 0 0 0 0 0 -0.2318 -0.1839 0.7602 C 0 0 0 0 0 0 1.1167 -0.5490 0.5727 C 0 0 0 0 0 0 1.4566 -2.2690 0.1343 S 0 0 0 0 0 0 0.1955 -2.9791 -0.1258 O 0 0 0 0 0 0 2.5753 -2.3400 -0.8164 O 0 0 0 0 0 0 2.0701 -2.9344 1.5937 N 0 0 0 0 0 0 1.6329 -2.7127 2.8420 C 0 0 0 0 0 0 0.2561 -2.6943 3.1489 C 0 0 0 0 0 0 -0.1693 -2.4424 4.4654 C 0 0 0 0 0 0 0.7812 -2.2168 5.4780 C 0 0 0 0 0 0 2.1567 -2.2440 5.1755 C 0 0 0 0 0 0 2.5958 -2.4932 3.8508 C 0 0 0 0 0 0 3.9223 -2.5240 3.4669 O 0 0 0 0 0 0 4.9127 -2.3311 4.4658 C 0 0 0 0 0 0 -2.0216 1.4814 1.3526 C 0 0 0 0 0 0 -2.7948 0.6464 1.8150 O 0 0 0 0 0 0 -2.3661 2.7143 0.9517 N 0 0 0 0 0 0 -3.6129 3.3894 1.0255 C 0 0 0 0 0 0 -4.8175 2.8194 1.5071 C 0 0 0 0 0 0 -5.9993 3.5865 1.5318 C 0 0 0 0 0 0 -5.9890 4.9186 1.0788 C 0 0 0 0 0 0 -4.7960 5.4883 0.5988 C 0 0 0 0 0 0 -3.6148 4.7245 0.5732 C 0 0 0 0 0 0 -2.4636 5.2732 0.1132 F 0 0 0 0 0 0 -7.1263 5.6513 1.1052 F 0 0 0 0 0 0 3.8538 -0.1053 -0.4453 H 0 0 0 0 0 0 4.2566 0.8760 0.9601 H 0 0 0 0 0 0 3.8775 -0.8260 1.1714 H 0 0 0 0 0 0 2.5640 2.4689 1.2991 H 0 0 0 0 0 0 0.2112 3.0944 1.6333 H 0 0 0 0 0 0 -1.0060 -0.9272 0.6281 H 0 0 0 0 0 0 3.0694 -3.0622 1.5605 H 0 0 0 0 0 0 -0.4813 -2.8768 2.3800 H 0 0 0 0 0 0 -1.2252 -2.4254 4.6952 H 0 0 0 0 0 0 0.4540 -2.0251 6.4898 H 0 0 0 0 0 0 2.8547 -2.0677 5.9788 H 0 0 0 0 0 0 4.8293 -1.3449 4.9244 H 0 0 0 0 0 0 4.8532 -3.0972 5.2401 H 0 0 0 0 0 0 5.9007 -2.3996 4.0106 H 0 0 0 0 0 0 -1.6202 3.2571 0.5431 H 0 0 0 0 0 0 -4.8682 1.8009 1.8604 H 0 0 0 0 0 0 -6.9185 3.1529 1.8982 H 0 0 0 0 0 0 -4.7878 6.5100 0.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03569797 > -18.7413 > 4.87214e-05 > 1 > ZINC03569797-3978 $$$$ ZINC03569893 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2038 4.0134 0.4654 C 0 0 0 0 0 0 -1.1482 4.4129 0.4218 C 0 0 0 0 0 0 -2.1648 3.4717 0.1290 C 0 0 0 0 0 0 -1.8125 2.1242 -0.1006 C 0 0 0 0 0 0 -0.4632 1.7282 -0.0463 C 0 0 0 0 0 0 0.5482 2.6674 0.2308 C 0 0 0 0 0 0 -0.0227 0.0095 -0.3011 S 0 0 0 0 0 0 -1.1515 -0.7197 -0.8966 O 0 0 0 0 0 0 1.3289 -0.0638 -0.8735 O 0 0 0 0 0 0 0.1545 -0.6057 1.3004 N 0 0 0 0 0 0 -0.6703 -0.4922 2.3561 C 0 0 0 0 0 0 -0.1193 -0.4967 3.6553 C 0 0 0 0 0 0 -0.9550 -0.3688 4.7821 C 0 0 0 0 0 0 -2.3464 -0.2419 4.6180 C 0 0 0 0 0 0 -2.9038 -0.2502 3.3266 C 0 0 0 0 0 0 -2.0701 -0.3813 2.1994 C 0 0 0 0 0 0 -3.1462 -0.1162 5.7019 F 0 0 0 0 0 0 -3.6111 3.8668 0.1113 C 0 0 0 0 0 0 -4.4832 3.0819 0.4752 O 0 0 0 0 0 0 -3.8677 5.0853 -0.3817 N 0 0 0 0 0 0 -5.1938 5.6778 -0.5239 C 0 0 0 0 0 0 -5.7603 5.3503 -1.9230 C 0 0 0 0 0 0 -7.2645 5.6433 -2.0495 C 0 0 0 0 0 0 -7.6295 7.0792 -2.4656 C 0 0 0 0 0 0 -6.8065 8.2098 -1.8238 C 0 0 0 0 0 0 -6.3984 7.9761 -0.3600 C 0 0 0 0 0 0 -5.0854 7.1855 -0.2260 C 0 0 0 0 0 0 0.9758 4.7360 0.6890 H 0 0 0 0 0 0 -1.3979 5.4435 0.6310 H 0 0 0 0 0 0 -2.5767 1.3892 -0.3124 H 0 0 0 0 0 0 1.5791 2.3456 0.2670 H 0 0 0 0 0 0 1.1001 -0.8903 1.4940 H 0 0 0 0 0 0 0.9467 -0.5897 3.8022 H 0 0 0 0 0 0 -0.5330 -0.3668 5.7759 H 0 0 0 0 0 0 -3.9728 -0.1597 3.2019 H 0 0 0 0 0 0 -2.5247 -0.4062 1.2202 H 0 0 0 0 0 0 -3.0792 5.6196 -0.7075 H 0 0 0 0 0 0 -5.8514 5.2362 0.2288 H 0 0 0 0 0 0 -5.1988 5.8565 -2.7092 H 0 0 0 0 0 0 -5.6261 4.2820 -2.1025 H 0 0 0 0 0 0 -7.7634 5.3929 -1.1123 H 0 0 0 0 0 0 -7.6943 4.9638 -2.7867 H 0 0 0 0 0 0 -8.6857 7.2359 -2.2415 H 0 0 0 0 0 0 -7.5484 7.1710 -3.5497 H 0 0 0 0 0 0 -7.3921 9.1281 -1.8879 H 0 0 0 0 0 0 -5.9159 8.3996 -2.4244 H 0 0 0 0 0 0 -7.2042 7.5049 0.2046 H 0 0 0 0 0 0 -6.2444 8.9512 0.1040 H 0 0 0 0 0 0 -4.7253 7.3048 0.7972 H 0 0 0 0 0 0 -4.3247 7.6419 -0.8607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03569893 > -13.7894 > 0.000101602 > 1 > ZINC03569893-3979 $$$$ ZINC03570039 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.4423 -0.3421 -2.2510 C 0 0 0 0 0 0 -1.5657 0.7532 -2.8351 C 0 0 0 0 0 0 -1.4946 0.8856 -4.2391 C 0 0 0 0 0 0 -0.6787 1.8715 -4.8270 C 0 0 0 0 0 0 0.0757 2.7497 -4.0166 C 0 0 0 0 0 0 0.0097 2.6174 -2.6140 C 0 0 0 0 0 0 -0.8081 1.6354 -2.0194 C 0 0 0 0 0 0 -0.7991 1.5301 -0.2151 S 0 0 0 0 0 0 -0.0376 2.6543 0.3491 O 0 0 0 0 0 0 -2.1429 1.2014 0.2815 O 0 0 0 0 0 0 0.1448 0.1293 0.0936 N 0 0 0 0 0 0 1.2672 -0.2560 -0.5312 C 0 0 0 0 0 0 2.2942 0.6620 -0.8355 C 0 0 0 0 0 0 3.4513 0.2282 -1.5069 C 0 0 0 0 0 0 3.5866 -1.1251 -1.8671 C 0 0 0 0 0 0 2.5665 -2.0453 -1.5556 C 0 0 0 0 0 0 1.3945 -1.6174 -0.8827 C 0 0 0 0 0 0 0.3428 -2.4497 -0.5524 O 0 0 0 0 0 0 0.4574 -3.8296 -0.8669 C 0 0 0 0 0 0 0.9810 3.7810 -4.6216 C 0 0 0 0 0 0 2.0516 4.0573 -4.0856 O 0 0 0 0 0 0 0.4777 4.3916 -5.7070 N 0 0 0 0 0 0 1.0562 5.3952 -6.5319 C 0 0 0 0 0 0 2.4532 5.6243 -6.5934 C 0 0 0 0 0 0 2.9778 6.6151 -7.4445 C 0 0 0 0 0 0 2.1169 7.3809 -8.2483 C 0 0 0 0 0 0 0.7299 7.1544 -8.2031 C 0 0 0 0 0 0 0.1926 6.1642 -7.3525 C 0 0 0 0 0 0 -1.3121 5.9496 -7.3277 C 0 0 0 0 0 0 2.6213 8.3316 -9.0685 F 0 0 0 0 0 0 -3.3133 0.0895 -1.7569 H 0 0 0 0 0 0 -2.8019 -1.0205 -3.0247 H 0 0 0 0 0 0 -1.8918 -0.9395 -1.5247 H 0 0 0 0 0 0 -2.0577 0.2183 -4.8763 H 0 0 0 0 0 0 -0.6207 1.9296 -5.9049 H 0 0 0 0 0 0 0.5988 3.2706 -1.9849 H 0 0 0 0 0 0 -0.4223 -0.6566 0.3707 H 0 0 0 0 0 0 2.2044 1.7016 -0.5537 H 0 0 0 0 0 0 4.2336 0.9359 -1.7418 H 0 0 0 0 0 0 4.4767 -1.4583 -2.3814 H 0 0 0 0 0 0 2.7075 -3.0743 -1.8472 H 0 0 0 0 0 0 0.5432 -3.9872 -1.9429 H 0 0 0 0 0 0 1.3127 -4.2838 -0.3647 H 0 0 0 0 0 0 -0.4378 -4.3512 -0.5285 H 0 0 0 0 0 0 -0.4696 4.1344 -5.9267 H 0 0 0 0 0 0 3.1471 5.0474 -6.0005 H 0 0 0 0 0 0 4.0429 6.7878 -7.4841 H 0 0 0 0 0 0 0.0846 7.7519 -8.8300 H 0 0 0 0 0 0 -1.7008 6.0794 -6.3169 H 0 0 0 0 0 0 -1.8260 6.6632 -7.9727 H 0 0 0 0 0 0 -1.5624 4.9470 -7.6750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03570039 > -9.57731 > 8.84431e-05 > 1 > ZINC03570039-3980 $$$$ ZINC03570040 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8468 6.9577 -6.6210 C 0 0 0 0 0 0 -1.8248 6.5546 -7.7129 C 0 0 0 0 0 0 -1.9032 7.3364 -8.8856 C 0 0 0 0 0 0 -2.7962 6.9912 -9.9155 C 0 0 0 0 0 0 -3.6211 5.8625 -9.7776 C 0 0 0 0 0 0 -3.5521 5.0761 -8.6122 C 0 0 0 0 0 0 -2.6474 5.4081 -7.5733 C 0 0 0 0 0 0 -2.5523 4.6604 -6.3673 N 0 0 0 0 0 0 -2.9462 3.4033 -6.1038 C 0 0 0 0 0 0 -3.3935 2.6147 -6.9333 O 0 0 0 0 0 0 -2.6876 2.9553 -4.6926 C 0 0 0 0 0 0 -2.3336 1.6097 -4.4404 C 0 0 0 0 0 0 -2.0913 1.1682 -3.1237 C 0 0 0 0 0 0 -2.2153 2.0731 -2.0533 C 0 0 0 0 0 0 -2.5858 3.4113 -2.2858 C 0 0 0 0 0 0 -2.8287 3.8506 -3.6033 C 0 0 0 0 0 0 -1.8577 1.5229 -0.3870 S 0 0 0 0 0 0 -2.2172 0.1045 -0.2530 O 0 0 0 0 0 0 -2.3101 2.5324 0.5819 O 0 0 0 0 0 0 -0.1425 1.5506 -0.3384 N 0 0 0 0 0 0 0.6641 2.5175 -0.7986 C 0 0 0 0 0 0 0.4672 3.8681 -0.4437 C 0 0 0 0 0 0 1.3254 4.8614 -0.9493 C 0 0 0 0 0 0 2.3817 4.5043 -1.8077 C 0 0 0 0 0 0 2.5824 3.1548 -2.1591 C 0 0 0 0 0 0 1.7233 2.1466 -1.6546 C 0 0 0 0 0 0 1.8424 0.8041 -1.9551 O 0 0 0 0 0 0 2.9030 0.3997 -2.8084 C 0 0 0 0 0 0 -2.8633 7.7482 -11.0350 F 0 0 0 0 0 0 -0.1530 6.1437 -6.4081 H 0 0 0 0 0 0 -0.2567 7.8257 -6.9170 H 0 0 0 0 0 0 -1.3797 7.2147 -5.7052 H 0 0 0 0 0 0 -1.2799 8.2096 -9.0089 H 0 0 0 0 0 0 -4.3100 5.6024 -10.5674 H 0 0 0 0 0 0 -4.2115 4.2243 -8.5374 H 0 0 0 0 0 0 -2.0794 5.1158 -5.6056 H 0 0 0 0 0 0 -2.2448 0.9131 -5.2633 H 0 0 0 0 0 0 -1.8111 0.1433 -2.9268 H 0 0 0 0 0 0 -2.6831 4.0892 -1.4498 H 0 0 0 0 0 0 -3.1348 4.8745 -3.7634 H 0 0 0 0 0 0 0.2366 0.6358 -0.5317 H 0 0 0 0 0 0 -0.3344 4.1460 0.2261 H 0 0 0 0 0 0 1.1765 5.8947 -0.6706 H 0 0 0 0 0 0 3.0447 5.2660 -2.1926 H 0 0 0 0 0 0 3.4046 2.9191 -2.8167 H 0 0 0 0 0 0 2.8655 -0.6815 -2.9413 H 0 0 0 0 0 0 2.8164 0.8556 -3.7957 H 0 0 0 0 0 0 3.8757 0.6451 -2.3799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03570040 > -12.0476 > 6.22528e-05 > 1 > ZINC03570040-3981 $$$$ ZINC03570780 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.6319 0.3153 1.1287 C 0 0 0 0 0 0 -4.6027 1.7005 0.8219 O 0 0 0 0 0 0 -3.4004 2.2718 0.4573 C 0 0 0 0 0 0 -2.1745 1.5613 0.4122 C 0 0 0 0 0 0 -0.9753 2.1969 0.0309 C 0 0 0 0 0 0 -1.0074 3.5666 -0.3000 C 0 0 0 0 0 0 -2.2166 4.2832 -0.2609 C 0 0 0 0 0 0 -3.4220 3.6428 0.1164 C 0 0 0 0 0 0 -4.6428 4.2815 0.1769 O 0 0 0 0 0 0 -4.7144 5.6577 -0.1711 C 0 0 0 0 0 0 -6.1228 6.2151 -0.0536 C 0 0 0 0 0 0 -6.4324 7.4581 -0.6417 C 0 0 0 0 0 0 -7.7302 7.9959 -0.5313 C 0 0 0 0 0 0 -8.7400 7.2981 0.1747 C 0 0 0 0 0 0 -8.4208 6.0548 0.7666 C 0 0 0 0 0 0 -7.1230 5.5178 0.6558 C 0 0 0 0 0 0 -10.1249 7.8366 0.3112 C 0 0 0 0 0 0 -11.0246 7.2572 0.9223 O 0 0 0 0 0 0 -10.2923 9.0230 -0.3018 O 0 0 0 0 0 0 -11.5603 9.6528 -0.2551 C 0 0 0 0 0 0 0.2657 1.4016 0.0024 C 0 0 0 0 0 0 1.2712 1.4040 -0.9009 C 0 0 0 0 0 0 1.3773 2.1069 -2.1659 C 0 0 0 0 0 0 0.6032 2.8735 -2.7315 O 0 0 0 0 0 0 2.5622 1.7175 -2.6421 N 0 0 0 0 0 0 3.2291 0.8480 -1.8570 C 0 0 0 0 0 0 4.7081 0.1619 -2.1331 S 0 0 0 0 0 0 2.4257 0.6576 -0.7976 N 0 0 0 0 0 0 -5.6533 0.0244 1.3738 H 0 0 0 0 0 0 -4.3127 -0.2886 0.2783 H 0 0 0 0 0 0 -4.0079 0.0854 1.9933 H 0 0 0 0 0 0 -2.1350 0.5135 0.6652 H 0 0 0 0 0 0 -0.1043 4.0876 -0.5812 H 0 0 0 0 0 0 -2.1901 5.3281 -0.5267 H 0 0 0 0 0 0 -4.0673 6.2433 0.4837 H 0 0 0 0 0 0 -4.3748 5.7962 -1.1988 H 0 0 0 0 0 0 -5.6726 8.0036 -1.1823 H 0 0 0 0 0 0 -7.9384 8.9493 -0.9950 H 0 0 0 0 0 0 -9.1745 5.5035 1.3117 H 0 0 0 0 0 0 -6.8996 4.5657 1.1167 H 0 0 0 0 0 0 -11.5264 10.5979 -0.7966 H 0 0 0 0 0 0 -12.3236 9.0233 -0.7144 H 0 0 0 0 0 0 -11.8535 9.8597 0.7750 H 0 0 0 0 0 0 0.3988 0.7776 0.8739 H 0 0 0 0 0 0 2.9347 2.0327 -3.5225 H 0 0 0 0 0 0 2.6506 0.0497 -0.0244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03570780 > 18.8914 > 0.000137944 > 1 > ZINC03570780-3982 $$$$ ZINC03571205 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4091 -6.9395 -0.0365 C 0 0 0 0 0 0 -1.1870 -5.7231 -0.9423 C 0 0 0 0 0 0 -0.7741 -4.4722 -0.1548 C 0 0 0 0 0 0 -0.5543 -3.2493 -1.0688 C 0 0 0 0 0 0 -0.1869 -2.0345 -0.3016 N 0 0 0 0 0 0 1.1359 -1.7846 -0.0949 C 0 0 0 0 0 0 2.0415 -2.5429 -0.4532 O 0 0 0 0 0 0 1.4707 -0.4968 0.5966 C 0 0 0 0 0 0 2.8087 -0.1080 0.8261 C 0 0 0 0 0 0 3.0864 1.1118 1.4731 C 0 0 0 0 0 0 2.0280 1.9419 1.8899 C 0 0 0 0 0 0 0.6937 1.5530 1.6615 C 0 0 0 0 0 0 0.4098 0.3330 1.0145 C 0 0 0 0 0 0 -0.9214 -0.0368 0.8063 N 0 0 0 0 0 0 -1.1940 -1.1529 0.1989 C 0 0 0 0 0 0 -2.9122 -1.7372 -0.0564 S 0 0 0 0 0 0 -3.8657 -0.3812 0.7003 C 0 0 0 0 0 0 -5.3805 -0.5805 0.6740 C 0 0 0 0 0 0 -6.0996 0.4148 0.6742 O 0 0 0 0 0 0 -5.8163 -1.8542 0.6522 N 0 0 0 0 0 0 -7.1383 -2.3602 0.6590 C 0 0 0 0 0 0 -7.2491 -3.7492 0.4352 C 0 0 0 0 0 0 -8.5220 -4.3509 0.4318 C 0 0 0 0 0 0 -9.6523 -3.5503 0.6573 C 0 0 0 0 0 0 -9.4550 -2.1770 0.8783 C 0 0 0 0 0 0 -8.2343 -1.6051 0.8832 N 0 0 0 0 0 0 -11.2348 -4.2375 0.6636 Cl 0 0 0 0 0 0 -0.5007 -7.1948 0.5106 H 0 0 0 0 0 0 -2.1983 -6.7538 0.6925 H 0 0 0 0 0 0 -1.6974 -7.8131 -0.6221 H 0 0 0 0 0 0 -2.1001 -5.5212 -1.5037 H 0 0 0 0 0 0 -0.4186 -5.9609 -1.6797 H 0 0 0 0 0 0 0.1451 -4.6812 0.3955 H 0 0 0 0 0 0 -1.5341 -4.2531 0.5954 H 0 0 0 0 0 0 -1.4112 -3.0829 -1.7201 H 0 0 0 0 0 0 0.2324 -3.4944 -1.7857 H 0 0 0 0 0 0 3.6215 -0.7446 0.5047 H 0 0 0 0 0 0 4.1103 1.4099 1.6482 H 0 0 0 0 0 0 2.2390 2.8781 2.3860 H 0 0 0 0 0 0 -0.1126 2.1953 1.9860 H 0 0 0 0 0 0 -3.5557 -0.2547 1.7380 H 0 0 0 0 0 0 -3.6271 0.5492 0.1829 H 0 0 0 0 0 0 -5.0871 -2.5452 0.6003 H 0 0 0 0 0 0 -6.3783 -4.3630 0.2599 H 0 0 0 0 0 0 -8.6291 -5.4115 0.2586 H 0 0 0 0 0 0 -10.2940 -1.5212 1.0587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC03571205 > -20.2121 > 0.000110954 > 1 > ZINC03571205-3983 $$$$ ZINC03571206 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4285 -6.9571 0.5647 C 0 0 0 0 0 0 -1.1043 -5.8755 -0.4718 C 0 0 0 0 0 0 -0.7113 -4.5409 0.1759 C 0 0 0 0 0 0 -0.4171 -3.4451 -0.8696 C 0 0 0 0 0 0 -0.1128 -2.1360 -0.2417 N 0 0 0 0 0 0 1.1904 -1.8350 0.0140 C 0 0 0 0 0 0 2.1284 -2.6093 -0.1960 O 0 0 0 0 0 0 1.4618 -0.4685 0.5693 C 0 0 0 0 0 0 2.7767 -0.0270 0.8340 C 0 0 0 0 0 0 2.9954 1.2649 1.3505 C 0 0 0 0 0 0 1.9009 2.1146 1.6019 C 0 0 0 0 0 0 0.5895 1.6733 1.3385 C 0 0 0 0 0 0 0.3647 0.3811 0.8215 C 0 0 0 0 0 0 -0.9453 -0.0381 0.5754 N 0 0 0 0 0 0 -1.1619 -1.2225 0.0857 C 0 0 0 0 0 0 -2.8489 -1.8697 -0.2111 S 0 0 0 0 0 0 -3.8809 -0.5032 0.4077 C 0 0 0 0 0 0 -5.3727 -0.8301 0.4396 C 0 0 0 0 0 0 -6.1903 0.0677 0.2625 O 0 0 0 0 0 0 -5.7021 -2.1099 0.6779 N 0 0 0 0 0 0 -6.9862 -2.7223 0.7292 C 0 0 0 0 0 0 -8.2005 -2.0098 0.8601 C 0 0 0 0 0 0 -9.4038 -2.7320 0.9098 C 0 0 0 0 0 0 -9.3544 -4.1318 0.8305 C 0 0 0 0 0 0 -8.2046 -4.8193 0.7156 N 0 0 0 0 0 0 -7.0497 -4.1318 0.6670 C 0 0 0 0 0 0 -5.5845 -5.0407 0.5262 Cl 0 0 0 0 0 0 -1.6985 -7.8943 0.0770 H 0 0 0 0 0 0 -0.5725 -7.1552 1.2107 H 0 0 0 0 0 0 -2.2660 -6.6611 1.1974 H 0 0 0 0 0 0 -1.9712 -5.7301 -1.1179 H 0 0 0 0 0 0 -0.2948 -6.2234 -1.1152 H 0 0 0 0 0 0 0.1699 -4.6887 0.8028 H 0 0 0 0 0 0 -1.5101 -4.2227 0.8460 H 0 0 0 0 0 0 -1.2206 -3.3707 -1.6014 H 0 0 0 0 0 0 0.4218 -3.7763 -1.4853 H 0 0 0 0 0 0 3.6172 -0.6790 0.6399 H 0 0 0 0 0 0 4.0017 1.6029 1.5526 H 0 0 0 0 0 0 2.0667 3.1059 1.9978 H 0 0 0 0 0 0 -0.2448 2.3313 1.5355 H 0 0 0 0 0 0 -3.5704 -0.2414 1.4195 H 0 0 0 0 0 0 -3.7177 0.3770 -0.2154 H 0 0 0 0 0 0 -4.9208 -2.7494 0.7384 H 0 0 0 0 0 0 -8.2404 -0.9345 0.9355 H 0 0 0 0 0 0 -10.3499 -2.2201 1.0084 H 0 0 0 0 0 0 -10.2624 -4.7157 0.8659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03571206 > -37.4265 > 9.47399e-05 > 1 > ZINC03571206-3984 $$$$ ZINC03572379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.3941 8.1421 2.3839 C 0 0 0 0 0 0 6.0786 8.0398 0.8866 C 0 0 0 0 0 0 4.6607 8.2281 0.6226 N 0 0 0 0 0 0 4.0116 9.3761 0.3072 C 0 0 0 0 0 0 2.6991 9.2713 0.1092 N 0 0 0 0 0 0 2.4704 7.9271 0.3230 C 0 0 0 0 0 0 3.6776 7.2441 0.6461 C 0 0 0 0 0 0 3.6926 5.8621 0.9116 C 0 0 0 0 0 0 2.4839 5.1374 0.8516 C 0 0 0 0 0 0 1.2718 5.7923 0.5152 C 0 0 0 0 0 0 1.2758 7.1838 0.2667 C 0 0 0 0 0 0 -0.0285 5.0445 0.4598 C 0 0 0 0 0 0 -1.0953 5.5836 0.7515 O 0 0 0 0 0 0 0.0401 3.7906 0.0016 N 0 0 0 0 0 0 -1.1091 3.0150 -0.1144 N 0 0 0 0 0 0 -1.0782 1.6380 -0.2777 C 0 0 0 0 0 0 0.0553 0.9182 -0.3766 C 0 0 0 0 0 0 -2.4011 0.9834 -0.2712 C 0 0 0 0 0 0 -2.6383 -0.0895 0.6159 C 0 0 0 0 0 0 -3.8892 -0.7331 0.6478 C 0 0 0 0 0 0 -4.9199 -0.3134 -0.2117 C 0 0 0 0 0 0 -4.6955 0.7484 -1.1076 C 0 0 0 0 0 0 -3.4433 1.3910 -1.1422 C 0 0 0 0 0 0 -3.2489 2.3997 -2.0388 O 0 0 0 0 0 0 -4.1004 -1.7567 1.5074 F 0 0 0 0 0 0 4.7280 10.6812 0.1902 C 0 0 0 0 0 0 6.1246 9.1211 2.7812 H 0 0 0 0 0 0 5.8487 7.3898 2.9548 H 0 0 0 0 0 0 7.4580 7.9910 2.5685 H 0 0 0 0 0 0 6.3751 7.0615 0.5066 H 0 0 0 0 0 0 6.6553 8.7732 0.3226 H 0 0 0 0 0 0 4.6188 5.3734 1.1718 H 0 0 0 0 0 0 2.4921 4.0815 1.0854 H 0 0 0 0 0 0 0.3516 7.6934 0.0357 H 0 0 0 0 0 0 0.9056 3.3736 -0.3015 H 0 0 0 0 0 0 -1.9656 3.4837 0.1784 H 0 0 0 0 0 0 0.0178 -0.1571 -0.4831 H 0 0 0 0 0 0 1.0361 1.3671 -0.3567 H 0 0 0 0 0 0 -1.8611 -0.4200 1.2883 H 0 0 0 0 0 0 -5.8786 -0.8093 -0.1843 H 0 0 0 0 0 0 -5.4834 1.0674 -1.7743 H 0 0 0 0 0 0 -2.3546 2.7138 -2.0161 H 0 0 0 0 0 0 5.3005 10.8820 1.0954 H 0 0 0 0 0 0 5.4035 10.6634 -0.6646 H 0 0 0 0 0 0 4.0139 11.4930 0.0485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03572379 > -2.53927 > 9.92072e-05 > 1 > ZINC03572379-3985 $$$$ ZINC03573548 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.5301 0.3524 -0.9665 C 0 0 0 0 0 0 -0.2523 1.5634 -0.0865 C 0 0 0 0 0 0 0.1881 1.3931 1.0465 O 0 0 0 0 0 0 -0.4998 2.7614 -0.6434 N 0 0 0 0 0 0 -0.3530 4.0577 -0.0784 C 0 0 0 0 0 0 -0.3528 4.3089 1.3138 C 0 0 0 0 0 0 -0.2276 5.6232 1.8029 C 0 0 0 0 0 0 -0.1118 6.7129 0.9084 C 0 0 0 0 0 0 -0.1120 6.4602 -0.4790 C 0 0 0 0 0 0 -0.2412 5.1463 -0.9678 C 0 0 0 0 0 0 0.0406 8.0626 1.3248 N 0 0 0 0 0 0 -0.2265 8.6352 2.5130 C 0 0 0 0 0 0 -0.7032 8.0449 3.4789 O 0 0 0 0 0 0 0.0624 10.1343 2.6247 C 0 0 0 0 0 0 0.9277 10.5418 1.5678 O 0 0 0 0 0 0 1.2532 11.8416 1.4363 C 0 0 0 0 0 0 0.8148 12.7146 2.1854 O 0 0 0 0 0 0 2.1855 12.0793 0.2873 C 0 0 0 0 0 0 2.9977 11.0100 -0.1703 C 0 0 0 0 0 0 3.8954 11.1847 -1.2377 C 0 0 0 0 0 0 3.9941 12.4357 -1.8650 C 0 0 0 0 0 0 3.1966 13.5067 -1.4253 C 0 0 0 0 0 0 2.2831 13.3511 -0.3489 C 0 0 0 0 0 0 1.4688 14.3781 0.0915 O 0 0 0 0 0 0 1.5550 15.6382 -0.4135 C 0 0 0 0 0 0 2.7934 16.1647 -0.2423 F 0 0 0 0 0 0 1.2313 15.6723 -1.7305 F 0 0 0 0 0 0 -0.3321 -0.5682 -0.4163 H 0 0 0 0 0 0 -1.5726 0.3390 -1.2841 H 0 0 0 0 0 0 0.1100 0.3641 -1.8485 H 0 0 0 0 0 0 -0.7852 2.7360 -1.6084 H 0 0 0 0 0 0 -0.4533 3.5072 2.0305 H 0 0 0 0 0 0 -0.2173 5.7656 2.8731 H 0 0 0 0 0 0 -0.0206 7.2732 -1.1842 H 0 0 0 0 0 0 -0.2445 4.9838 -2.0356 H 0 0 0 0 0 0 0.3743 8.7129 0.6299 H 0 0 0 0 0 0 -0.8850 10.6748 2.5827 H 0 0 0 0 0 0 0.5226 10.3399 3.5930 H 0 0 0 0 0 0 2.9564 10.0407 0.3050 H 0 0 0 0 0 0 4.5125 10.3617 -1.5704 H 0 0 0 0 0 0 4.6837 12.5784 -2.6846 H 0 0 0 0 0 0 3.3064 14.4490 -1.9400 H 0 0 0 0 0 0 0.8485 16.2744 0.1176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03573548 > -2.1782 > 7.86667e-05 > 1 > ZINC03573548-3986 $$$$ ZINC03573989 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.4113 2.1205 0.1758 C 0 0 0 0 0 0 0.8932 1.9755 -0.0114 C 0 0 0 0 0 0 0.5114 0.6057 -0.3923 N 0 0 0 0 0 0 0.4759 -0.4080 0.6744 C 0 0 0 0 0 0 -0.9125 -0.4503 1.3227 C 0 0 0 0 0 0 0.4187 0.1378 -2.0616 S 0 0 0 0 0 0 -0.2820 -1.1534 -2.1166 O 0 0 0 0 0 0 -0.0809 1.2976 -2.8153 O 0 0 0 0 0 0 2.1342 -0.1361 -2.5081 C 0 0 0 0 0 0 2.7648 0.7230 -3.4295 C 0 0 0 0 0 0 4.1206 0.5221 -3.7563 C 0 0 0 0 0 0 4.8390 -0.5375 -3.1649 C 0 0 0 0 0 0 4.2027 -1.4124 -2.2513 C 0 0 0 0 0 0 2.8464 -1.1988 -1.9218 C 0 0 0 0 0 0 4.9537 -2.5287 -1.5891 C 0 0 0 0 0 0 4.6951 -2.8750 -0.4370 O 0 0 0 0 0 0 5.8663 -3.1491 -2.3450 N 0 0 0 0 0 0 6.5979 -4.2211 -1.8429 N 0 0 0 0 0 0 7.3123 -5.0975 -2.6475 C 0 0 0 0 0 0 7.4177 -4.9452 -3.9835 C 0 0 0 0 0 0 8.0028 -6.1967 -1.9253 C 0 0 0 0 0 0 9.2472 -6.6796 -2.3978 C 0 0 0 0 0 0 9.9162 -7.7321 -1.7431 C 0 0 0 0 0 0 9.3480 -8.3245 -0.6014 C 0 0 0 0 0 0 8.1120 -7.8586 -0.1179 C 0 0 0 0 0 0 7.4427 -6.8059 -0.7711 C 0 0 0 0 0 0 6.2543 -6.3867 -0.2713 F 0 0 0 0 0 0 2.9520 1.9146 -0.7469 H 0 0 0 0 0 0 2.6623 3.1378 0.4768 H 0 0 0 0 0 0 2.7942 1.4501 0.9448 H 0 0 0 0 0 0 0.5430 2.6737 -0.7729 H 0 0 0 0 0 0 0.3758 2.2501 0.9083 H 0 0 0 0 0 0 0.7061 -1.3895 0.2603 H 0 0 0 0 0 0 1.2401 -0.2020 1.4234 H 0 0 0 0 0 0 -0.9556 -1.2145 2.0989 H 0 0 0 0 0 0 -1.1709 0.5045 1.7803 H 0 0 0 0 0 0 -1.6793 -0.6861 0.5835 H 0 0 0 0 0 0 2.2069 1.5358 -3.8720 H 0 0 0 0 0 0 4.6096 1.1873 -4.4539 H 0 0 0 0 0 0 5.8846 -0.6621 -3.4091 H 0 0 0 0 0 0 2.3466 -1.8505 -1.2204 H 0 0 0 0 0 0 6.0400 -2.9005 -3.3052 H 0 0 0 0 0 0 6.3426 -4.5126 -0.8995 H 0 0 0 0 0 0 7.9867 -5.6389 -4.5849 H 0 0 0 0 0 0 6.9392 -4.1385 -4.5158 H 0 0 0 0 0 0 9.7106 -6.2337 -3.2649 H 0 0 0 0 0 0 10.8675 -8.0832 -2.1174 H 0 0 0 0 0 0 9.8580 -9.1323 -0.0965 H 0 0 0 0 0 0 7.6687 -8.3076 0.7585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 M END > ZINC03573989 > 4.62356 > 0.000114524 > 1 > ZINC03573989-3987 $$$$ ZINC03574080 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1474 1.2940 -0.6097 C 0 0 0 0 0 0 1.2486 2.1728 -0.6375 C 0 0 0 0 0 0 1.1544 3.4570 -0.0565 C 0 0 0 0 0 0 -0.0603 3.8499 0.5535 C 0 0 0 0 0 0 -1.1602 2.9716 0.5816 C 0 0 0 0 0 0 -1.0569 1.6939 0.0002 C 0 0 0 0 0 0 -2.6360 3.4589 1.3288 Cl 0 0 0 0 0 0 2.3203 4.3531 -0.1000 C 0 0 0 0 0 0 2.2938 5.5331 0.4082 N 0 0 0 0 0 0 3.4214 6.2787 0.3169 N 0 0 0 0 0 0 3.5268 7.5402 0.7609 C 0 0 0 0 0 0 2.5970 8.1837 1.2442 O 0 0 0 0 0 0 4.8712 8.1749 0.5646 C 0 0 0 0 0 0 6.0661 7.4452 0.7758 C 0 0 0 0 0 0 7.3208 8.0688 0.6146 C 0 0 0 0 0 0 7.3899 9.4291 0.2544 C 0 0 0 0 0 0 6.2021 10.1612 0.0616 C 0 0 0 0 0 0 4.9484 9.5396 0.2108 C 0 0 0 0 0 0 6.2880 11.8990 -0.3753 S 0 0 0 0 0 0 7.6583 12.2028 -0.8138 O 0 0 0 0 0 0 5.1305 12.2281 -1.2194 O 0 0 0 0 0 0 6.0568 12.6941 1.1402 N 0 0 0 0 0 0 4.7299 12.7690 1.7591 C 0 0 0 0 0 0 4.9745 12.5139 3.2475 C 0 0 0 0 0 0 6.3992 13.0157 3.4669 C 0 0 0 0 0 0 7.1093 12.6650 2.1578 C 0 0 0 0 0 0 0.2250 0.3131 -1.0562 H 0 0 0 0 0 0 2.1663 1.8517 -1.1099 H 0 0 0 0 0 0 -0.1587 4.8276 1.0045 H 0 0 0 0 0 0 -1.9038 1.0232 0.0237 H 0 0 0 0 0 0 3.2258 3.9842 -0.5850 H 0 0 0 0 0 0 4.2147 5.8474 -0.1293 H 0 0 0 0 0 0 6.0309 6.4084 1.0794 H 0 0 0 0 0 0 8.2309 7.5083 0.7755 H 0 0 0 0 0 0 8.3450 9.9193 0.1305 H 0 0 0 0 0 0 4.0470 10.1149 0.0513 H 0 0 0 0 0 0 4.3211 13.7655 1.5873 H 0 0 0 0 0 0 4.0378 12.0478 1.3246 H 0 0 0 0 0 0 4.9216 11.4433 3.4510 H 0 0 0 0 0 0 4.2445 13.0130 3.8857 H 0 0 0 0 0 0 6.8773 12.5710 4.3402 H 0 0 0 0 0 0 6.3925 14.0983 3.6026 H 0 0 0 0 0 0 7.5377 11.6635 2.2090 H 0 0 0 0 0 0 7.9084 13.3635 1.9053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03574080 > 17.9005 > 7.56305e-05 > 1 > ZINC03574080-3988 $$$$ ZINC03574121 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.6978 1.4387 -7.9936 C 0 0 0 0 0 0 9.8135 0.6977 -7.1845 C 0 0 0 0 0 0 8.9731 1.3525 -6.2567 C 0 0 0 0 0 0 9.0310 2.7621 -6.1500 C 0 0 0 0 0 0 9.9143 3.5022 -6.9587 C 0 0 0 0 0 0 10.7477 2.8412 -7.8804 C 0 0 0 0 0 0 9.9765 5.2201 -6.8223 Cl 0 0 0 0 0 0 8.0595 0.5533 -5.4255 C 0 0 0 0 0 0 7.2743 1.0918 -4.5626 N 0 0 0 0 0 0 6.4706 0.2674 -3.8485 N 0 0 0 0 0 0 5.6345 0.6817 -2.8847 C 0 0 0 0 0 0 5.5457 1.8457 -2.4978 O 0 0 0 0 0 0 4.8308 -0.4011 -2.2295 C 0 0 0 0 0 0 4.2642 -1.4559 -2.9854 C 0 0 0 0 0 0 3.4784 -2.4432 -2.3553 C 0 0 0 0 0 0 3.2413 -2.3751 -0.9681 C 0 0 0 0 0 0 3.7896 -1.3162 -0.2188 C 0 0 0 0 0 0 4.5874 -0.3386 -0.8404 C 0 0 0 0 0 0 3.4733 -1.2103 1.5415 S 0 0 0 0 0 0 4.6396 -0.5887 2.1855 O 0 0 0 0 0 0 2.9711 -2.5138 2.0013 O 0 0 0 0 0 0 2.1576 -0.0833 1.6457 N 0 0 0 0 0 0 0.7946 -0.5199 1.2862 C 0 0 0 0 0 0 0.3895 -0.0034 -0.1055 C 0 0 0 0 0 0 0.5468 1.5190 -0.1946 C 0 0 0 0 0 0 1.9899 1.9105 0.1441 C 0 0 0 0 0 0 2.4147 1.3670 1.5219 C 0 0 0 0 0 0 11.3387 0.9325 -8.7012 H 0 0 0 0 0 0 9.7869 -0.3785 -7.2826 H 0 0 0 0 0 0 8.3992 3.2872 -5.4472 H 0 0 0 0 0 0 11.4244 3.4131 -8.4988 H 0 0 0 0 0 0 8.0659 -0.5296 -5.5618 H 0 0 0 0 0 0 6.5300 -0.7161 -4.0574 H 0 0 0 0 0 0 4.4109 -1.5058 -4.0552 H 0 0 0 0 0 0 3.0477 -3.2471 -2.9354 H 0 0 0 0 0 0 2.6362 -3.1213 -0.4733 H 0 0 0 0 0 0 4.9974 0.4663 -0.2455 H 0 0 0 0 0 0 0.1016 -0.1426 2.0390 H 0 0 0 0 0 0 0.7233 -1.6075 1.3267 H 0 0 0 0 0 0 -0.6435 -0.2829 -0.3157 H 0 0 0 0 0 0 0.9976 -0.4824 -0.8733 H 0 0 0 0 0 0 0.2864 1.8690 -1.1939 H 0 0 0 0 0 0 -0.1411 2.0045 0.4988 H 0 0 0 0 0 0 2.6592 1.5406 -0.6314 H 0 0 0 0 0 0 2.0928 2.9962 0.1313 H 0 0 0 0 0 0 1.8589 1.8809 2.3069 H 0 0 0 0 0 0 3.4676 1.5825 1.7085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03574121 > 10.3154 > 8.29012e-05 > 1 > ZINC03574121-3989 $$$$ ZINC03575234 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1695 16.5586 -1.5340 C 0 0 0 0 0 0 5.5878 15.6525 -2.4393 C 0 0 0 0 0 0 5.2058 14.3678 -2.0064 C 0 0 0 0 0 0 5.4010 13.9711 -0.6627 C 0 0 0 0 0 0 5.9897 14.8908 0.2369 C 0 0 0 0 0 0 6.3699 16.1761 -0.1953 C 0 0 0 0 0 0 5.0357 12.7322 -0.2464 N 0 0 0 0 0 0 5.7880 12.0084 0.7788 C 0 0 0 0 0 0 5.9369 10.5171 0.4306 C 0 0 0 0 0 0 3.9460 10.6292 -0.9989 C 0 0 0 0 0 0 3.7717 12.1171 -0.6529 C 0 0 0 0 0 0 4.7350 8.4371 -0.1224 C 0 0 0 0 0 0 3.3857 7.6793 -0.0450 C 0 0 0 0 0 0 3.5857 6.1637 -0.1428 C 0 0 0 0 0 0 4.7218 5.7208 -0.2932 O 0 0 0 0 0 0 2.4931 5.3888 -0.0576 N 0 0 0 0 0 0 2.5431 4.0378 -0.1275 N 0 0 0 0 0 0 1.4376 3.3874 -0.0390 C 0 0 0 0 0 0 1.3898 1.9177 -0.1042 C 0 0 0 0 0 0 2.5624 1.1423 -0.2696 C 0 0 0 0 0 0 2.4866 -0.2634 -0.3285 C 0 0 0 0 0 0 1.2396 -0.9054 -0.2228 C 0 0 0 0 0 0 0.0677 -0.1412 -0.0581 C 0 0 0 0 0 0 0.1428 1.2633 0.0009 C 0 0 0 0 0 0 -1.6204 -1.0091 0.0851 Br 0 0 0 0 0 0 1.1682 -2.2655 -0.2800 O 0 0 0 0 0 0 6.4620 17.5453 -1.8660 H 0 0 0 0 0 0 5.4384 15.9439 -3.4692 H 0 0 0 0 0 0 4.7808 13.6921 -2.7325 H 0 0 0 0 0 0 6.1432 14.6355 1.2746 H 0 0 0 0 0 0 6.8134 16.8726 0.5021 H 0 0 0 0 0 0 5.2845 12.1318 1.7393 H 0 0 0 0 0 0 6.7850 12.4385 0.8960 H 0 0 0 0 0 0 6.4063 10.0004 1.2697 H 0 0 0 0 0 0 6.6111 10.4061 -0.4214 H 0 0 0 0 0 0 4.5308 10.5311 -1.9159 H 0 0 0 0 0 0 2.9650 10.2013 -1.2052 H 0 0 0 0 0 0 3.0619 12.2301 0.1685 H 0 0 0 0 0 0 3.3194 12.6400 -1.4966 H 0 0 0 0 0 0 5.4025 8.0208 0.6360 H 0 0 0 0 0 0 5.2213 8.2506 -1.0829 H 0 0 0 0 0 0 2.7177 7.9770 -0.8531 H 0 0 0 0 0 0 2.8804 7.8932 0.8975 H 0 0 0 0 0 0 1.5726 5.7837 0.0627 H 0 0 0 0 0 0 0.4938 3.9204 0.0886 H 0 0 0 0 0 0 3.5304 1.6172 -0.3529 H 0 0 0 0 0 0 3.3852 -0.8503 -0.4550 H 0 0 0 0 0 0 -0.7688 1.8281 0.1275 H 0 0 0 0 0 0 0.2771 -2.5792 -0.1981 H 0 0 0 0 0 0 4.6227 9.9023 0.1076 N 0 3 0 0 0 0 4.0589 10.0463 0.9324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03575234 > 43.5633 > 9.22878e-05 > 1 > ZINC03575234-3990 $$$$ ZINC03575635 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.6003 1.7566 0.7990 C 0 0 0 0 0 0 2.2120 1.1997 0.6722 C 0 0 0 0 0 0 1.0414 1.9991 0.8603 C 0 0 0 0 0 0 -0.1272 1.3041 0.7003 C 0 0 0 0 0 0 0.1720 -0.3639 0.3109 S 0 0 0 0 0 0 1.9055 -0.1109 0.3676 C 0 0 0 0 0 0 2.7935 -1.2528 0.1002 C 0 0 0 0 0 0 4.0220 -1.1634 0.1209 O 0 0 0 0 0 0 2.1400 -2.3901 -0.1598 O 0 0 0 0 0 0 2.8823 -3.5667 -0.4414 C 0 0 0 0 0 0 1.9335 -4.7492 -0.6927 C 0 0 0 0 0 0 0.7532 -4.4854 -0.9586 O 0 0 0 0 0 0 2.4550 -6.1598 -0.5845 C 0 0 0 0 0 0 1.6017 -7.2046 -0.3011 C 0 0 0 0 0 0 2.0550 -8.5228 -0.1751 N 0 0 0 0 0 0 3.4182 -8.8438 -0.3751 C 0 0 0 0 0 0 3.8266 -10.0047 -0.2902 O 0 0 0 0 0 0 4.2897 -7.7801 -0.6506 N 0 0 0 0 0 0 3.8931 -6.4355 -0.7668 C 0 0 0 0 0 0 4.7419 -5.5788 -1.0312 O 0 0 0 0 0 0 5.7016 -8.0574 -0.8516 C 0 0 0 0 0 0 1.1913 -9.6674 0.0846 C 0 0 0 0 0 0 0.8695 -10.5337 -1.1278 C 0 0 0 0 0 0 0.6256 -9.9506 -2.3913 C 0 0 0 0 0 0 0.3183 -10.7626 -3.5003 C 0 0 0 0 0 0 0.2501 -12.1610 -3.3523 C 0 0 0 0 0 0 0.4883 -12.7469 -2.0943 C 0 0 0 0 0 0 0.7951 -11.9350 -0.9850 C 0 0 0 0 0 0 0.2333 -7.0135 -0.1216 N 0 0 0 0 0 0 4.1572 1.6432 -0.1315 H 0 0 0 0 0 0 3.5889 2.8184 1.0450 H 0 0 0 0 0 0 4.1602 1.2459 1.5829 H 0 0 0 0 0 0 1.0967 3.0506 1.1047 H 0 0 0 0 0 0 -1.1422 1.6649 0.7851 H 0 0 0 0 0 0 3.4998 -3.4028 -1.3255 H 0 0 0 0 0 0 3.5392 -3.7932 0.3996 H 0 0 0 0 0 0 5.9394 -7.7823 -1.8805 H 0 0 0 0 0 0 6.2594 -7.4470 -0.1391 H 0 0 0 0 0 0 5.9355 -9.1084 -0.6848 H 0 0 0 0 0 0 1.6824 -10.2543 0.8642 H 0 0 0 0 0 0 0.2735 -9.3189 0.5522 H 0 0 0 0 0 0 0.6731 -8.8792 -2.5184 H 0 0 0 0 0 0 0.1358 -10.3128 -4.4654 H 0 0 0 0 0 0 0.0166 -12.7844 -4.2033 H 0 0 0 0 0 0 0.4388 -13.8200 -1.9802 H 0 0 0 0 0 0 0.9812 -12.3943 -0.0249 H 0 0 0 0 0 0 -0.1408 -6.0993 -0.3778 H 0 0 0 0 0 0 -0.4154 -7.7741 -0.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03575635 > 34.2419 > 7.5327e-05 > 1 > ZINC03575635-3991 $$$$ ZINC03577186 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.3984 -1.4803 -0.6120 C 0 0 0 0 0 0 -5.4932 -0.7897 -0.0643 C 0 0 0 0 0 0 -5.4059 0.5949 0.1645 C 0 0 0 0 0 0 -4.2260 1.3032 -0.1459 C 0 0 0 0 0 0 -3.1018 0.6045 -0.6752 C 0 0 0 0 0 0 -3.2121 -0.7864 -0.9161 C 0 0 0 0 0 0 -1.8019 1.3036 -0.9786 C 0 0 0 0 0 0 -1.7722 2.4552 -1.4195 O 0 0 0 0 0 0 -0.6900 0.6389 -0.6403 N 0 0 0 0 0 0 0.5526 1.2531 -0.7308 N 0 0 0 0 0 0 1.5700 0.9429 0.1519 C 0 0 0 0 0 0 2.6661 1.6881 0.3803 C 0 0 0 0 0 0 2.9374 3.0302 -0.2860 C 0 0 0 0 0 0 3.2063 4.1207 0.7644 C 0 0 0 0 0 0 4.3250 3.7068 1.7351 C 0 0 0 0 0 0 4.0154 2.3570 2.4039 C 0 0 0 0 0 0 3.7424 1.2588 1.3623 C 0 0 0 0 0 0 -4.2062 2.6288 0.0826 N 0 0 0 0 0 0 -4.0416 3.3718 1.6206 S 0 0 0 0 0 0 -3.8514 4.8034 1.3484 O 0 0 0 0 0 0 -5.1475 2.8714 2.4499 O 0 0 0 0 0 0 -2.5116 2.7421 2.2785 C 0 0 0 0 0 0 -1.2718 3.3053 2.1296 C 0 0 0 0 0 0 -0.2363 2.5323 2.7352 C 0 0 0 0 0 0 -0.7053 1.3908 3.3346 C 0 0 0 0 0 0 -2.4372 1.2417 3.1637 S 0 0 0 0 0 0 -4.4703 -2.5427 -0.7986 H 0 0 0 0 0 0 -6.4051 -1.3175 0.1752 H 0 0 0 0 0 0 -6.2557 1.1187 0.5809 H 0 0 0 0 0 0 -2.3857 -1.3357 -1.3435 H 0 0 0 0 0 0 -0.7155 -0.2746 -0.2133 H 0 0 0 0 0 0 0.5322 2.1754 -1.1559 H 0 0 0 0 0 0 1.4368 -0.0039 0.6568 H 0 0 0 0 0 0 3.8096 2.9184 -0.9313 H 0 0 0 0 0 0 2.1146 3.3352 -0.9317 H 0 0 0 0 0 0 2.2917 4.3201 1.3242 H 0 0 0 0 0 0 3.4716 5.0555 0.2690 H 0 0 0 0 0 0 4.4622 4.4767 2.4955 H 0 0 0 0 0 0 5.2700 3.6379 1.1943 H 0 0 0 0 0 0 3.1489 2.4640 3.0571 H 0 0 0 0 0 0 4.8464 2.0613 3.0454 H 0 0 0 0 0 0 3.4606 0.3296 1.8591 H 0 0 0 0 0 0 4.6533 1.0486 0.8003 H 0 0 0 0 0 0 -3.5866 3.1109 -0.5573 H 0 0 0 0 0 0 -1.0866 4.2316 1.6048 H 0 0 0 0 0 0 0.8002 2.8367 2.7049 H 0 0 0 0 0 0 -0.1467 0.6350 3.8686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 M END > ZINC03577186 > 15.997 > 0.000106624 > 1 > ZINC03577186-3992 $$$$ ZINC03577221 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.8262 -7.3935 -0.4298 C 0 0 0 0 0 0 5.3056 -7.0418 -0.2429 C 0 0 0 0 0 0 5.4875 -5.5961 -0.1643 N 0 0 0 0 0 0 6.6801 -4.9717 -0.0005 C 0 0 0 0 0 0 8.1672 -5.6951 0.1459 S 0 0 0 0 0 0 6.5545 -3.6236 0.0364 N 0 0 0 0 0 0 5.3869 -2.9294 -0.0643 N 0 0 0 0 0 0 5.4687 -1.6478 -0.0051 C 0 0 0 0 0 0 4.2847 -0.7784 -0.0979 C 0 0 0 0 0 0 2.9869 -1.3101 -0.2695 C 0 0 0 0 0 0 1.8753 -0.4525 -0.3554 C 0 0 0 0 0 0 2.0486 0.9437 -0.2848 C 0 0 0 0 0 0 3.3368 1.4943 -0.0919 C 0 0 0 0 0 0 4.4504 0.6211 -0.0066 C 0 0 0 0 0 0 3.4275 2.8673 0.0111 O 0 0 0 0 0 0 4.7170 3.4610 0.0205 C 0 0 0 0 0 0 0.9494 1.7620 -0.3508 O 0 0 0 0 0 0 0.6661 2.4107 -1.5088 C 0 0 0 0 0 0 1.2986 2.2349 -2.5526 O 0 0 0 0 0 0 -0.4993 3.3409 -1.3715 C 0 0 0 0 0 0 -1.0624 3.6125 -0.0973 C 0 0 0 0 0 0 -2.1560 4.4896 0.0396 C 0 0 0 0 0 0 -2.7052 5.1106 -1.0958 C 0 0 0 0 0 0 -2.1575 4.8516 -2.3652 C 0 0 0 0 0 0 -1.0638 3.9754 -2.5083 C 0 0 0 0 0 0 -0.5835 3.7578 -3.7559 F 0 0 0 0 0 0 3.2236 -7.0323 0.4041 H 0 0 0 0 0 0 3.4287 -6.9627 -1.3493 H 0 0 0 0 0 0 3.6935 -8.4742 -0.4883 H 0 0 0 0 0 0 5.8908 -7.4375 -1.0747 H 0 0 0 0 0 0 5.6872 -7.5067 0.6678 H 0 0 0 0 0 0 4.6795 -4.9954 -0.2381 H 0 0 0 0 0 0 7.3995 -3.0813 0.1519 H 0 0 0 0 0 0 6.4412 -1.1673 0.1188 H 0 0 0 0 0 0 2.8329 -2.3777 -0.3372 H 0 0 0 0 0 0 0.8861 -0.8662 -0.4865 H 0 0 0 0 0 0 5.4455 1.0129 0.1364 H 0 0 0 0 0 0 5.2753 3.1870 0.9164 H 0 0 0 0 0 0 5.2914 3.1840 -0.8648 H 0 0 0 0 0 0 4.6121 4.5459 0.0177 H 0 0 0 0 0 0 -0.6604 3.1579 0.7966 H 0 0 0 0 0 0 -2.5720 4.6873 1.0176 H 0 0 0 0 0 0 -3.5438 5.7844 -0.9952 H 0 0 0 0 0 0 -2.5753 5.3248 -3.2416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC03577221 > 15.7698 > 0.000172771 > 1 > ZINC03577221-3993 $$$$ ZINC03577527 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.0207 9.4073 -1.6257 C 0 0 0 0 0 0 -3.2268 8.9648 -1.0218 O 0 0 0 0 0 0 -4.1326 9.9168 -0.5955 C 0 0 0 0 0 0 -3.8893 11.3128 -0.6429 C 0 0 0 0 0 0 -4.8516 12.2230 -0.1658 C 0 0 0 0 0 0 -6.0606 11.7506 0.3748 C 0 0 0 0 0 0 -6.3126 10.3677 0.4269 C 0 0 0 0 0 0 -5.3640 9.4498 -0.0806 C 0 0 0 0 0 0 -5.5359 8.0408 -0.0272 N 0 0 0 0 0 0 -6.6284 7.2602 -0.2407 C 0 0 0 0 0 0 -8.1849 7.7160 -0.6056 S 0 0 0 0 0 0 -6.3193 5.9429 -0.1641 N 0 0 0 0 0 0 -5.0826 5.4269 0.0820 N 0 0 0 0 0 0 -4.9786 4.1458 0.0990 C 0 0 0 0 0 0 -3.6978 3.4659 0.3490 C 0 0 0 0 0 0 -3.6564 2.0557 0.3601 C 0 0 0 0 0 0 -2.4441 1.3775 0.5966 C 0 0 0 0 0 0 -1.2486 2.0950 0.8265 C 0 0 0 0 0 0 -1.2915 3.5097 0.8147 C 0 0 0 0 0 0 -2.5041 4.1877 0.5781 C 0 0 0 0 0 0 0.0175 1.3442 1.0740 C 0 0 0 0 0 0 0.0859 0.1141 1.0898 O 0 0 0 0 0 0 1.0764 2.1484 1.2778 O 0 0 0 0 0 0 2.3461 1.5711 1.5265 C 0 0 0 0 0 0 -1.4094 9.9766 -0.9243 H 0 0 0 0 0 0 -1.4388 8.5417 -1.9418 H 0 0 0 0 0 0 -2.2167 10.0134 -2.5114 H 0 0 0 0 0 0 -2.9682 11.7132 -1.0361 H 0 0 0 0 0 0 -4.6577 13.2851 -0.2056 H 0 0 0 0 0 0 -6.7955 12.4458 0.7542 H 0 0 0 0 0 0 -7.2369 10.0234 0.8654 H 0 0 0 0 0 0 -4.6711 7.5203 0.0160 H 0 0 0 0 0 0 -7.0663 5.2804 -0.3191 H 0 0 0 0 0 0 -5.8573 3.5222 -0.0759 H 0 0 0 0 0 0 -4.5550 1.4805 0.1875 H 0 0 0 0 0 0 -2.4350 0.2960 0.6010 H 0 0 0 0 0 0 -0.3975 4.0918 0.9867 H 0 0 0 0 0 0 -2.5082 5.2686 0.5744 H 0 0 0 0 0 0 2.3230 0.9546 2.4262 H 0 0 0 0 0 0 2.6616 0.9499 0.6872 H 0 0 0 0 0 0 3.0897 2.3549 1.6692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03577527 > 10.6547 > 4.98405e-05 > 1 > ZINC03577527-3994 $$$$ ZINC03578224 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.7873 1.7493 -1.3112 C 0 0 0 0 0 0 -0.9360 2.5918 -0.3832 C 0 0 0 0 0 0 -1.1248 2.5191 1.0103 C 0 0 0 0 0 0 -0.3342 3.3042 1.8683 C 0 0 0 0 0 0 0.6479 4.1669 1.3395 C 0 0 0 0 0 0 0.8460 4.2511 -0.0570 C 0 0 0 0 0 0 0.0438 3.4555 -0.9137 C 0 0 0 0 0 0 1.8208 5.1173 -0.5031 O 0 0 0 0 0 0 2.0819 5.1826 -1.9045 C 0 0 0 0 0 0 3.2136 6.1793 -2.1654 C 0 0 0 0 0 0 3.6401 6.3678 -3.3048 O 0 0 0 0 0 0 3.7131 6.8273 -1.1075 N 0 0 0 0 0 0 4.7632 7.7308 -1.2489 N 0 0 0 0 0 0 5.2248 8.5441 -0.2228 C 0 0 0 0 0 0 4.6831 8.5306 1.0169 C 0 0 0 0 0 0 5.1736 9.3455 2.1985 C 0 0 0 0 0 0 6.9935 9.4072 2.1294 S 0 0 0 0 0 0 7.4467 10.5058 2.9944 O 0 0 0 0 0 0 7.5068 8.0442 2.3269 O 0 0 0 0 0 0 7.2841 9.8604 0.4313 C 0 0 0 0 0 0 6.4092 9.3753 -0.5714 C 0 0 0 0 0 0 6.6697 9.7589 -1.9116 C 0 0 0 0 0 0 7.7762 10.5706 -2.2317 C 0 0 0 0 0 0 8.6419 11.0238 -1.2194 C 0 0 0 0 0 0 8.3944 10.6690 0.1201 C 0 0 0 0 0 0 8.0034 10.9209 -3.5182 F 0 0 0 0 0 0 1.4955 5.0056 2.2767 C 0 0 0 0 0 0 -1.2027 1.4000 -2.1629 H 0 0 0 0 0 0 -2.1829 0.8739 -0.7952 H 0 0 0 0 0 0 -2.6270 2.3346 -1.6866 H 0 0 0 0 0 0 -1.8749 1.8625 1.4277 H 0 0 0 0 0 0 -0.4866 3.2391 2.9358 H 0 0 0 0 0 0 0.1607 3.4911 -1.9858 H 0 0 0 0 0 0 2.3822 4.2065 -2.2882 H 0 0 0 0 0 0 1.1962 5.5148 -2.4479 H 0 0 0 0 0 0 3.3797 6.6340 -0.1739 H 0 0 0 0 0 0 5.1992 7.7269 -2.1658 H 0 0 0 0 0 0 3.8245 7.9135 1.2314 H 0 0 0 0 0 0 4.7893 10.3632 2.1669 H 0 0 0 0 0 0 4.9062 8.8869 3.1484 H 0 0 0 0 0 0 6.0195 9.4521 -2.7169 H 0 0 0 0 0 0 9.4889 11.6446 -1.4731 H 0 0 0 0 0 0 9.0457 11.0087 0.9129 H 0 0 0 0 0 0 2.5514 4.7705 2.1403 H 0 0 0 0 0 0 1.3478 6.0655 2.0697 H 0 0 0 0 0 0 1.2397 4.8236 3.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03578224 > -3.99112 > 9.13489e-05 > 1 > ZINC03578224-3995 $$$$ ZINC03578484 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.6905 -1.4409 0.7454 C 0 0 0 0 0 0 8.2166 -0.0488 1.1760 C 0 0 0 0 0 0 6.8076 0.2437 0.6979 C 0 0 0 0 0 0 5.7013 -0.0905 1.5035 C 0 0 0 0 0 0 4.3942 0.1790 1.0552 C 0 0 0 0 0 0 4.1702 0.7822 -0.1985 C 0 0 0 0 0 0 5.2868 1.1139 -1.0060 C 0 0 0 0 0 0 6.5950 0.8446 -0.5586 C 0 0 0 0 0 0 2.8593 1.0085 -0.5556 O 0 0 0 0 0 0 2.6033 1.6326 -1.8137 C 0 0 0 0 0 0 1.0942 1.7992 -2.0087 C 0 0 0 0 0 0 0.6441 2.3064 -3.0364 O 0 0 0 0 0 0 0.2955 1.3752 -1.0233 N 0 0 0 0 0 0 -1.0876 1.5105 -1.1177 N 0 0 0 0 0 0 -1.9710 1.1399 -0.1128 C 0 0 0 0 0 0 -1.5606 0.5869 1.0516 C 0 0 0 0 0 0 -2.4618 0.2145 2.2135 C 0 0 0 0 0 0 -3.7638 1.4820 2.3536 S 0 0 0 0 0 0 -4.8532 0.9295 3.1714 O 0 0 0 0 0 0 -3.1285 2.7549 2.7227 O 0 0 0 0 0 0 -4.3287 1.6214 0.6701 C 0 0 0 0 0 0 -3.3965 1.4697 -0.3854 C 0 0 0 0 0 0 -3.8832 1.5851 -1.7125 C 0 0 0 0 0 0 -5.2403 1.8678 -1.9657 C 0 0 0 0 0 0 -6.1427 2.0333 -0.8990 C 0 0 0 0 0 0 -5.6860 1.9078 0.4265 C 0 0 0 0 0 0 -5.6785 1.9741 -3.2407 F 0 0 0 0 0 0 8.6900 -1.5376 -0.3407 H 0 0 0 0 0 0 9.7040 -1.6342 1.0971 H 0 0 0 0 0 0 8.0426 -2.2190 1.1499 H 0 0 0 0 0 0 8.8945 0.7122 0.7870 H 0 0 0 0 0 0 8.2537 0.0375 2.2628 H 0 0 0 0 0 0 5.8505 -0.5558 2.4671 H 0 0 0 0 0 0 3.5538 -0.0805 1.6816 H 0 0 0 0 0 0 5.1711 1.5753 -1.9745 H 0 0 0 0 0 0 7.4363 1.1005 -1.1864 H 0 0 0 0 0 0 2.9931 1.0258 -2.6322 H 0 0 0 0 0 0 3.0688 2.6183 -1.8579 H 0 0 0 0 0 0 0.6747 0.9770 -0.1761 H 0 0 0 0 0 0 -1.4000 2.0274 -1.9342 H 0 0 0 0 0 0 -0.5171 0.3660 1.2140 H 0 0 0 0 0 0 -2.9338 -0.7535 2.0567 H 0 0 0 0 0 0 -1.9232 0.2055 3.1590 H 0 0 0 0 0 0 -3.2303 1.4443 -2.5607 H 0 0 0 0 0 0 -7.1813 2.2514 -1.1012 H 0 0 0 0 0 0 -6.3633 2.0290 1.2600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03578484 > -3.33156 > 0.000144377 > 1 > ZINC03578484-3996 $$$$ ZINC03578610 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.2591 3.4684 -4.8255 C 0 0 0 0 0 0 -1.7789 2.2003 -4.1500 C 0 0 0 0 0 0 -0.6635 1.5066 -4.6671 C 0 0 0 0 0 0 -0.2207 0.3204 -4.0485 C 0 0 0 0 0 0 -0.8902 -0.1629 -2.9085 C 0 0 0 0 0 0 -2.0131 0.5165 -2.3957 C 0 0 0 0 0 0 -2.4568 1.7011 -3.0169 C 0 0 0 0 0 0 -0.3137 -1.6556 -2.1022 S 0 0 0 0 0 0 0.3491 -2.5014 -3.1055 O 0 0 0 0 0 0 -1.4108 -2.1838 -1.2783 O 0 0 0 0 0 0 0.9101 -1.0775 -1.0155 N 0 0 1 0 0 0 2.2702 -0.7869 -1.5124 C 0 0 0 0 0 0 2.5072 0.7264 -1.6747 C 0 0 0 0 0 0 2.1475 1.4935 -0.3947 C 0 0 0 0 0 0 0.6929 1.1890 0.0062 C 0 0 1 0 0 0 0.0443 1.5211 -0.8033 H 0 0 0 0 0 0 0.5137 -0.3330 0.1993 C 0 0 0 0 0 0 0.2937 1.9524 1.2765 C 0 0 0 0 0 0 0.9391 1.7988 2.3121 O 0 0 0 0 0 0 -0.7648 2.7717 1.1766 N 0 0 0 0 0 0 -1.2469 3.5119 2.2026 N 0 0 0 0 0 0 -2.2789 4.2408 1.9706 C 0 0 0 0 0 0 -2.8951 5.0779 2.9706 C 0 0 0 0 0 0 -3.9952 5.8852 2.8245 C 0 0 0 0 0 0 -4.3424 6.5811 4.0209 C 0 0 0 0 0 0 -3.5017 6.2952 5.0646 C 0 0 0 0 0 0 -2.2622 5.1617 4.5991 S 0 0 0 0 0 0 -2.9429 3.2246 -5.6392 H 0 0 0 0 0 0 -2.7819 4.1162 -4.1213 H 0 0 0 0 0 0 -1.4209 4.0299 -5.2395 H 0 0 0 0 0 0 -0.1478 1.8756 -5.5425 H 0 0 0 0 0 0 0.6292 -0.2231 -4.4359 H 0 0 0 0 0 0 -2.5267 0.1194 -1.5318 H 0 0 0 0 0 0 -3.3237 2.2159 -2.6279 H 0 0 0 0 0 0 2.9879 -1.1962 -0.8002 H 0 0 0 0 0 0 2.4504 -1.3079 -2.4535 H 0 0 0 0 0 0 3.5516 0.9071 -1.9323 H 0 0 0 0 0 0 1.9212 1.1104 -2.5086 H 0 0 0 0 0 0 2.2854 2.5645 -0.5475 H 0 0 0 0 0 0 2.8258 1.2048 0.4104 H 0 0 0 0 0 0 1.1252 -0.6793 1.0345 H 0 0 0 0 0 0 -0.5171 -0.5720 0.4650 H 0 0 0 0 0 0 -1.2521 2.8594 0.2992 H 0 0 0 0 0 0 -2.7419 4.2551 0.9828 H 0 0 0 0 0 0 -4.5602 6.0013 1.9111 H 0 0 0 0 0 0 -5.1847 7.2565 4.0726 H 0 0 0 0 0 0 -3.5286 6.6745 6.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03578610 > 15_S_18_17_14_16 > 14.1034 > 8.72241e-05 > 1 > 11_S_8_17_12 > 15_S_18_17_14_16 > 11_S_8_17_12 > 15_S_18_17_14_16 > ZINC03578610-3997 $$$$ ZINC03578636 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4770 0.4908 0.7758 C 0 0 0 0 0 0 -5.2440 0.5812 -0.0997 C 0 0 0 0 0 0 -5.0653 1.6883 -0.9569 C 0 0 0 0 0 0 -3.9214 1.7675 -1.7758 C 0 0 0 0 0 0 -2.9571 0.7409 -1.7306 C 0 0 0 0 0 0 -3.1382 -0.3743 -0.8911 C 0 0 0 0 0 0 -4.2821 -0.4517 -0.0715 C 0 0 0 0 0 0 -1.4858 0.8642 -2.7459 S 0 0 0 0 0 0 -1.7534 1.8262 -3.8250 O 0 0 0 0 0 0 -1.0098 -0.4934 -3.0487 O 0 0 0 0 0 0 -0.3274 1.6005 -1.6828 N 0 0 2 0 0 0 0.4210 0.7784 -0.7098 C 0 0 0 0 0 0 -0.1334 0.9342 0.7190 C 0 0 0 0 0 0 -0.2471 2.4110 1.1224 C 0 0 0 0 0 0 -1.1108 3.1629 0.0952 C 0 0 2 0 0 0 -2.0998 2.7068 0.0916 H 0 0 0 0 0 0 -0.4881 3.0226 -1.3113 C 0 0 0 0 0 0 -1.2814 4.6381 0.4780 C 0 0 0 0 0 0 -0.3021 5.3738 0.6007 O 0 0 0 0 0 0 -2.5302 5.0764 0.6734 N 0 0 0 0 0 0 -2.7670 6.4021 1.0127 N 0 0 0 0 0 0 -4.0354 6.9444 1.1636 C 0 0 0 0 0 0 -5.1514 6.2015 1.0263 C 0 0 0 0 0 0 -4.0354 8.3454 1.4970 C 0 0 0 0 0 0 -5.0996 9.0981 1.9321 C 0 0 0 0 0 0 -4.7700 10.4673 2.1586 C 0 0 0 0 0 0 -3.4577 10.7511 1.8877 C 0 0 0 0 0 0 -2.5968 9.3384 1.3446 S 0 0 0 0 0 0 -7.2663 -0.0550 0.2579 H 0 0 0 0 0 0 -6.2558 -0.0298 1.7082 H 0 0 0 0 0 0 -6.8542 1.4826 1.0268 H 0 0 0 0 0 0 -5.8066 2.4740 -0.9976 H 0 0 0 0 0 0 -3.7747 2.6080 -2.4391 H 0 0 0 0 0 0 -2.3946 -1.1583 -0.8810 H 0 0 0 0 0 0 -4.4191 -1.3089 0.5727 H 0 0 0 0 0 0 0.4146 -0.2694 -1.0125 H 0 0 0 0 0 0 1.4659 1.0907 -0.7331 H 0 0 0 0 0 0 -1.1099 0.4574 0.7948 H 0 0 0 0 0 0 0.5137 0.4077 1.4216 H 0 0 0 0 0 0 0.7473 2.8581 1.1748 H 0 0 0 0 0 0 -0.6795 2.4950 2.1202 H 0 0 0 0 0 0 0.4916 3.5028 -1.3383 H 0 0 0 0 0 0 -1.0949 3.5374 -2.0578 H 0 0 0 0 0 0 -3.3465 4.4921 0.5849 H 0 0 0 0 0 0 -1.9372 6.9819 1.1050 H 0 0 0 0 0 0 -6.1301 6.6398 1.1518 H 0 0 0 0 0 0 -5.1285 5.1506 0.7863 H 0 0 0 0 0 0 -6.0971 8.7212 2.1008 H 0 0 0 0 0 0 -5.4993 11.1850 2.5063 H 0 0 0 0 0 0 -2.9427 11.6977 1.9690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03578636 > 15_R_18_17_14_16 > -1.65202 > 7.92824e-05 > 1 > 11_R_8_17_12 > 15_R_18_17_14_16 > 11_R_8_17_12 > 15_R_18_17_14_16 > ZINC03578636-3998 $$$$ ZINC03578643 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.6655 5.4600 2.2632 C 0 0 0 0 0 0 -0.5880 4.0642 1.6796 C 0 0 0 0 0 0 0.6433 3.5691 1.1980 C 0 0 0 0 0 0 0.7168 2.2742 0.6467 C 0 0 0 0 0 0 -0.4410 1.4759 0.5867 C 0 0 0 0 0 0 -1.6765 1.9700 1.0504 C 0 0 0 0 0 0 -1.7491 3.2655 1.6000 C 0 0 0 0 0 0 -0.3460 -0.1853 -0.0786 S 0 0 0 0 0 0 -1.7035 -0.6059 -0.4554 O 0 0 0 0 0 0 0.7555 -0.2382 -1.0509 O 0 0 0 0 0 0 0.1210 -1.1400 1.2941 N 0 0 1 0 0 0 1.5392 -1.2185 1.7005 C 0 0 0 0 0 0 1.8318 -0.3404 2.9319 C 0 0 0 0 0 0 0.8491 -0.6270 4.0759 C 0 0 0 0 0 0 -0.5947 -0.4411 3.5780 C 0 0 1 0 0 0 -0.7061 0.5922 3.2526 H 0 0 0 0 0 0 -0.8565 -1.3772 2.3779 C 0 0 0 0 0 0 -1.6109 -0.6874 4.7001 C 0 0 0 0 0 0 -1.6424 -1.7650 5.2936 O 0 0 0 0 0 0 -2.4441 0.3162 4.9983 N 0 0 0 0 0 0 -3.3888 0.1765 6.0078 N 0 0 0 0 0 0 -4.1649 1.2268 6.4765 C 0 0 0 0 0 0 -4.1051 2.4712 5.9600 C 0 0 0 0 0 0 -5.1173 0.8733 7.5586 C 0 0 0 0 0 0 -6.3896 1.4922 7.6071 C 0 0 0 0 0 0 -7.3083 1.1879 8.6307 C 0 0 0 0 0 0 -6.9664 0.2582 9.6289 C 0 0 0 0 0 0 -5.7056 -0.3649 9.5975 C 0 0 0 0 0 0 -4.7867 -0.0619 8.5744 C 0 0 0 0 0 0 -3.5820 -0.6832 8.5813 F 0 0 0 0 0 0 -0.8476 6.1883 1.4724 H 0 0 0 0 0 0 -1.4726 5.5369 2.9924 H 0 0 0 0 0 0 0.2659 5.7249 2.7648 H 0 0 0 0 0 0 1.5336 4.1802 1.2436 H 0 0 0 0 0 0 1.6521 1.8830 0.2727 H 0 0 0 0 0 0 -2.5588 1.3500 0.9801 H 0 0 0 0 0 0 -2.6989 3.6449 1.9495 H 0 0 0 0 0 0 1.7704 -2.2595 1.9299 H 0 0 0 0 0 0 2.1889 -0.9433 0.8688 H 0 0 0 0 0 0 1.7806 0.7133 2.6605 H 0 0 0 0 0 0 2.8539 -0.5144 3.2704 H 0 0 0 0 0 0 1.0511 0.0351 4.9188 H 0 0 0 0 0 0 0.9919 -1.6463 4.4394 H 0 0 0 0 0 0 -1.8719 -1.2493 1.9997 H 0 0 0 0 0 0 -0.7826 -2.4199 2.6919 H 0 0 0 0 0 0 -2.4307 1.2072 4.5278 H 0 0 0 0 0 0 -3.3323 -0.6924 6.5380 H 0 0 0 0 0 0 -4.7303 3.2657 6.3406 H 0 0 0 0 0 0 -3.4354 2.7355 5.1572 H 0 0 0 0 0 0 -6.6793 2.1995 6.8446 H 0 0 0 0 0 0 -8.2770 1.6669 8.6472 H 0 0 0 0 0 0 -7.6685 0.0215 10.4154 H 0 0 0 0 0 0 -5.4351 -1.0803 10.3599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03578643 > 15_S_18_17_14_16 > 11.5599 > 5.89755e-05 > 1 > 11_S_8_17_12 > 15_S_18_17_14_16 > 11_S_8_17_12 > 15_S_18_17_14_16 > ZINC03578643-3999 $$$$ ZINC03579686 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.6880 -5.3171 1.5481 C 0 0 0 0 0 0 -1.4837 -4.4033 0.3235 C 0 0 1 0 0 0 -2.0494 -3.0004 0.5567 C 0 0 0 0 0 0 -3.2224 -2.7747 0.8688 O 0 0 0 0 0 0 -1.0598 -2.1001 0.3918 N 0 0 0 0 0 0 0.1146 -2.7213 0.1857 C 0 0 0 0 0 0 1.2113 -2.1928 0.0201 O 0 0 0 0 0 0 -0.0850 -4.0406 0.1997 N 0 0 0 0 0 0 -1.1377 -0.7338 0.5636 N 0 0 0 0 0 0 -2.1067 -0.0490 0.0566 C 0 0 0 0 0 0 -2.2131 1.4063 0.2351 C 0 0 0 0 0 0 -3.3290 2.0849 -0.3019 C 0 0 0 0 0 0 -3.4706 3.4878 -0.1524 C 0 0 0 0 0 0 -2.4709 4.2009 0.5458 C 0 0 0 0 0 0 -1.3554 3.5295 1.0837 C 0 0 0 0 0 0 -1.2253 2.1390 0.9302 C 0 0 0 0 0 0 -0.0204 4.5121 2.0223 Br 0 0 0 0 0 0 -2.5748 5.5530 0.7080 O 0 0 0 0 0 0 -4.5351 4.2102 -0.6515 O 0 0 0 0 0 0 -5.5629 3.5173 -1.3428 C 0 0 0 0 0 0 -2.0722 -5.0128 -0.9612 C 0 0 0 0 0 0 -3.4447 -5.3477 -1.0191 C 0 0 0 0 0 0 -4.0066 -5.9121 -2.1803 C 0 0 0 0 0 0 -3.2020 -6.1603 -3.3180 C 0 0 0 0 0 0 -1.8349 -5.8314 -3.2616 C 0 0 0 0 0 0 -1.2718 -5.2666 -2.1013 C 0 0 0 0 0 0 -3.6650 -6.7076 -4.4942 O 0 0 0 0 0 0 -5.0405 -7.0503 -4.5771 C 0 0 0 0 0 0 -2.7456 -5.5013 1.7394 H 0 0 0 0 0 0 -1.2081 -6.2848 1.4010 H 0 0 0 0 0 0 -1.2729 -4.8738 2.4543 H 0 0 0 0 0 0 0.6552 -4.7083 0.0623 H 0 0 0 0 0 0 -2.8820 -0.5460 -0.5294 H 0 0 0 0 0 0 -4.0749 1.5093 -0.8286 H 0 0 0 0 0 0 -0.3608 1.6440 1.3491 H 0 0 0 0 0 0 -1.8392 5.9008 1.1915 H 0 0 0 0 0 0 -6.3239 4.2299 -1.6606 H 0 0 0 0 0 0 -5.1799 3.0244 -2.2374 H 0 0 0 0 0 0 -6.0491 2.7809 -0.7017 H 0 0 0 0 0 0 -4.0850 -5.1625 -0.1682 H 0 0 0 0 0 0 -5.0604 -6.1442 -2.1718 H 0 0 0 0 0 0 -1.2107 -6.0168 -4.1236 H 0 0 0 0 0 0 -0.2176 -5.0341 -2.1129 H 0 0 0 0 0 0 -5.3090 -7.8038 -3.8354 H 0 0 0 0 0 0 -5.6779 -6.1742 -4.4507 H 0 0 0 0 0 0 -5.2481 -7.4691 -5.5617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03579686 > 2_R_8_3_21_1 > 31.4887 > 3.78451e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03579686-4000 $$$$ ZINC03579688 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4462 -7.4895 -0.9561 C 0 0 0 0 0 0 -0.2856 -6.5039 0.2183 C 0 0 2 0 0 0 -0.8308 -5.1150 -0.1228 C 0 0 0 0 0 0 -1.9884 -4.9031 -0.4963 O 0 0 0 0 0 0 0.1578 -4.2112 0.0281 N 0 0 0 0 0 0 1.3181 -4.8244 0.3199 C 0 0 0 0 0 0 2.4110 -4.2922 0.4984 O 0 0 0 0 0 0 1.1095 -6.1411 0.3776 N 0 0 0 0 0 0 0.0971 -2.8575 -0.2293 N 0 0 0 0 0 0 -0.8869 -2.1384 0.1947 C 0 0 0 0 0 0 -0.9751 -0.6962 -0.0759 C 0 0 0 0 0 0 -2.1071 0.0193 0.3723 C 0 0 0 0 0 0 -2.2320 1.4111 0.1323 C 0 0 0 0 0 0 -1.1993 2.0755 -0.5658 C 0 0 0 0 0 0 -0.0676 1.3673 -1.0155 C 0 0 0 0 0 0 0.0458 -0.0120 -0.7726 C 0 0 0 0 0 0 1.3120 2.2843 -1.9558 Br 0 0 0 0 0 0 -1.2865 3.4158 -0.8138 O 0 0 0 0 0 0 -3.3108 2.1678 0.5422 O 0 0 0 0 0 0 -4.3711 1.5232 1.2312 C 0 0 0 0 0 0 -0.9307 -7.0312 1.5121 C 0 0 0 0 0 0 -2.3069 -7.3552 1.5333 C 0 0 0 0 0 0 -2.9202 -7.8452 2.7024 C 0 0 0 0 0 0 -2.1647 -8.0275 3.8853 C 0 0 0 0 0 0 -0.7940 -7.7094 3.8657 C 0 0 0 0 0 0 -0.1797 -7.2190 2.6976 C 0 0 0 0 0 0 -2.6796 -8.5000 5.0723 O 0 0 0 0 0 0 -4.0599 -8.8303 5.1188 C 0 0 0 0 0 0 0.0201 -8.4488 -0.7309 H 0 0 0 0 0 0 -1.4964 -7.6799 -1.1795 H 0 0 0 0 0 0 0.0090 -7.1042 -1.8696 H 0 0 0 0 0 0 1.8385 -6.8028 0.5858 H 0 0 0 0 0 0 -1.6891 -2.5950 0.7772 H 0 0 0 0 0 0 -2.8781 -0.5196 0.9016 H 0 0 0 0 0 0 0.9231 -0.5357 -1.1247 H 0 0 0 0 0 0 -0.5291 3.7299 -1.2866 H 0 0 0 0 0 0 -4.0288 1.0839 2.1690 H 0 0 0 0 0 0 -5.1393 2.2575 1.4734 H 0 0 0 0 0 0 -4.8360 0.7515 0.6162 H 0 0 0 0 0 0 -2.9104 -7.2191 0.6470 H 0 0 0 0 0 0 -3.9744 -8.0722 2.6643 H 0 0 0 0 0 0 -0.2071 -7.8450 4.7625 H 0 0 0 0 0 0 0.8748 -6.9913 2.7387 H 0 0 0 0 0 0 -4.6851 -7.9604 4.9133 H 0 0 0 0 0 0 -4.3032 -9.6262 4.4137 H 0 0 0 0 0 0 -4.3107 -9.1874 6.1176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03579688 > 2_S_8_3_21_1 > 31.4887 > 9.61196e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03579688-4001 $$$$ ZINC03579804 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1132 1.3918 -0.2157 C 0 0 0 0 0 0 -0.7370 1.6752 1.1653 C 0 0 1 0 0 0 0.1551 1.1820 2.3071 C 0 0 0 0 0 0 0.5424 0.0152 2.4194 O 0 0 0 0 0 0 0.4448 2.2234 3.1132 N 0 0 0 0 0 0 -0.0454 3.3662 2.6020 C 0 0 0 0 0 0 0.0600 4.4949 3.0757 O 0 0 0 0 0 0 -0.6766 3.0939 1.4581 N 0 0 0 0 0 0 1.2601 2.2196 4.2265 N 0 0 0 0 0 0 1.1852 1.2856 5.1143 C 0 0 0 0 0 0 2.0518 1.2595 6.3023 C 0 0 0 0 0 0 2.9709 2.2997 6.5720 C 0 0 0 0 0 0 3.7857 2.2464 7.7180 C 0 0 0 0 0 0 3.6852 1.1539 8.5964 C 0 0 0 0 0 0 2.7785 0.1056 8.3493 C 0 0 0 0 0 0 1.9603 0.1671 7.1939 C 0 0 0 0 0 0 2.7578 -0.9208 9.2717 O 0 0 0 0 0 0 1.8670 -2.0037 9.0456 C 0 0 0 0 0 0 4.4670 1.0895 9.7074 O 0 0 0 0 0 0 -2.1528 1.0852 1.2954 C 0 0 0 0 0 0 -2.3590 -0.3017 1.1145 C 0 0 0 0 0 0 -3.6449 -0.8653 1.2219 C 0 0 0 0 0 0 -4.7660 -0.0503 1.5109 C 0 0 0 0 0 0 -4.5620 1.3318 1.6873 C 0 0 0 0 0 0 -3.2768 1.8974 1.5810 C 0 0 0 0 0 0 -6.0613 -0.5066 1.6361 O 0 0 0 0 0 0 -6.3598 -1.8255 1.4878 C 0 0 0 0 0 0 -6.0478 -2.2732 0.2460 F 0 0 0 0 0 0 -5.7253 -2.5894 2.4119 F 0 0 0 0 0 0 -0.0304 0.3214 -0.4067 H 0 0 0 0 0 0 0.8921 1.8079 -0.2956 H 0 0 0 0 0 0 -0.7158 1.8221 -1.0157 H 0 0 0 0 0 0 -1.1210 3.8008 0.8966 H 0 0 0 0 0 0 0.4593 0.4787 5.0017 H 0 0 0 0 0 0 3.0568 3.1462 5.9053 H 0 0 0 0 0 0 4.4869 3.0421 7.9237 H 0 0 0 0 0 0 1.2556 -0.6199 6.9736 H 0 0 0 0 0 0 0.8282 -1.6707 9.0376 H 0 0 0 0 0 0 2.0905 -2.5152 8.1083 H 0 0 0 0 0 0 1.9728 -2.7312 9.8503 H 0 0 0 0 0 0 4.2633 0.2896 10.1732 H 0 0 0 0 0 0 -1.5228 -0.9524 0.9001 H 0 0 0 0 0 0 -3.7449 -1.9307 1.0791 H 0 0 0 0 0 0 -5.4075 1.9669 1.9079 H 0 0 0 0 0 0 -3.1792 2.9628 1.7260 H 0 0 0 0 0 0 -7.4316 -1.9582 1.6280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579804 > 2_R_8_3_20_1 > 23.065 > 5.85216e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579804-4002 $$$$ ZINC03579805 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3427 2.3987 1.2745 C 0 0 0 0 0 0 -1.3376 2.3195 0.1083 C 0 0 2 0 0 0 -0.1568 1.4014 0.4332 C 0 0 0 0 0 0 -0.2792 0.2188 0.7657 O 0 0 0 0 0 0 0.9866 2.1067 0.3181 N 0 0 0 0 0 0 0.7197 3.4000 0.0656 C 0 0 0 0 0 0 1.5325 4.3106 -0.0745 O 0 0 0 0 0 0 -0.6029 3.5645 -0.0023 N 0 0 0 0 0 0 2.2702 1.6690 0.5728 N 0 0 0 0 0 0 2.6896 0.5247 0.1475 C 0 0 0 0 0 0 4.0507 0.0370 0.4168 C 0 0 0 0 0 0 5.0003 0.8308 1.1007 C 0 0 0 0 0 0 6.2955 0.3364 1.3423 C 0 0 0 0 0 0 6.6446 -0.9519 0.9022 C 0 0 0 0 0 0 5.7167 -1.7616 0.2199 C 0 0 0 0 0 0 4.4149 -1.2562 -0.0208 C 0 0 0 0 0 0 6.1580 -3.0102 -0.1689 O 0 0 0 0 0 0 5.2434 -3.8608 -0.8450 C 0 0 0 0 0 0 7.8926 -1.4424 1.1294 O 0 0 0 0 0 0 -2.0082 1.8879 -1.2084 C 0 0 0 0 0 0 -2.6983 0.6560 -1.2785 C 0 0 0 0 0 0 -3.3255 0.2410 -2.4689 C 0 0 0 0 0 0 -3.2820 1.0548 -3.6267 C 0 0 0 0 0 0 -2.5984 2.2839 -3.5565 C 0 0 0 0 0 0 -1.9699 2.7004 -2.3673 C 0 0 0 0 0 0 -3.8632 0.7370 -4.8362 O 0 0 0 0 0 0 -4.5419 -0.4298 -5.0054 C 0 0 0 0 0 0 -3.7412 -1.5074 -4.8113 F 0 0 0 0 0 0 -5.6119 -0.5117 -4.1758 F 0 0 0 0 0 0 -1.8568 2.6986 2.2041 H 0 0 0 0 0 0 -3.1332 3.1194 1.0647 H 0 0 0 0 0 0 -2.8181 1.4352 1.4607 H 0 0 0 0 0 0 -1.0352 4.4556 -0.1799 H 0 0 0 0 0 0 2.0296 -0.1189 -0.4365 H 0 0 0 0 0 0 4.7449 1.8238 1.4429 H 0 0 0 0 0 0 7.0205 0.9439 1.8640 H 0 0 0 0 0 0 3.6788 -1.8506 -0.5396 H 0 0 0 0 0 0 5.7345 -4.8058 -1.0772 H 0 0 0 0 0 0 4.3742 -4.0854 -0.2250 H 0 0 0 0 0 0 4.9123 -3.4220 -1.7872 H 0 0 0 0 0 0 7.9435 -2.3165 0.7665 H 0 0 0 0 0 0 -2.7435 0.0081 -0.4143 H 0 0 0 0 0 0 -3.8345 -0.7111 -2.4684 H 0 0 0 0 0 0 -2.5567 2.9161 -4.4314 H 0 0 0 0 0 0 -1.4600 3.6521 -2.3709 H 0 0 0 0 0 0 -4.9121 -0.4724 -6.0287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579805 > 2_S_8_3_20_1 > 23.065 > 8.53044e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579805-4003 $$$$ ZINC03579820 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0904 1.0498 0.0291 C 0 0 0 0 0 0 -0.7102 1.5679 1.2402 C 0 0 1 0 0 0 -2.0770 0.8881 1.3548 C 0 0 0 0 0 0 -2.9187 0.8837 0.4521 O 0 0 0 0 0 0 -2.1682 0.2963 2.5633 N 0 0 0 0 0 0 -1.0029 0.3966 3.2255 C 0 0 0 0 0 0 -0.7476 -0.0588 4.3373 O 0 0 0 0 0 0 -0.1306 1.0684 2.4720 N 0 0 0 0 0 0 -3.2122 -0.4614 3.0552 N 0 0 0 0 0 0 -4.4446 -0.1116 2.8910 C 0 0 0 0 0 0 -5.5912 -0.8985 3.3932 C 0 0 0 0 0 0 -6.8750 -0.4793 2.9820 C 0 0 0 0 0 0 -8.0266 -1.1652 3.4050 C 0 0 0 0 0 0 -7.9100 -2.2825 4.2492 C 0 0 0 0 0 0 -6.6362 -2.7250 4.6816 C 0 0 0 0 0 0 -5.4802 -2.0298 4.2525 C 0 0 0 0 0 0 -4.2662 -2.4786 4.6987 O 0 0 0 0 0 0 -6.4505 -3.8117 5.5124 O 0 0 0 0 0 0 -7.5901 -4.5287 5.9602 C 0 0 0 0 0 0 -0.8709 3.0986 1.2186 C 0 0 0 0 0 0 -1.4931 3.7275 0.1158 C 0 0 0 0 0 0 -1.6464 5.1264 0.0685 C 0 0 0 0 0 0 -1.1746 5.9384 1.1281 C 0 0 0 0 0 0 -0.5511 5.3130 2.2249 C 0 0 0 0 0 0 -0.3973 3.9142 2.2745 C 0 0 0 0 0 0 -1.2774 7.3127 1.1744 O 0 0 0 0 0 0 -1.8658 8.0085 0.1643 C 0 0 0 0 0 0 -1.2086 7.8383 -1.0101 F 0 0 0 0 0 0 -3.1661 7.6566 0.0049 F 0 0 0 0 0 0 0.1929 -0.0361 0.0495 H 0 0 0 0 0 0 1.0926 1.4781 0.0072 H 0 0 0 0 0 0 -0.3961 1.3056 -0.9128 H 0 0 0 0 0 0 0.8130 1.2602 2.7647 H 0 0 0 0 0 0 -4.6767 0.8107 2.3561 H 0 0 0 0 0 0 -6.9881 0.3751 2.3295 H 0 0 0 0 0 0 -9.0027 -0.8347 3.0800 H 0 0 0 0 0 0 -8.8154 -2.7843 4.5530 H 0 0 0 0 0 0 -3.5499 -1.9512 4.3688 H 0 0 0 0 0 0 -7.2675 -5.3489 6.6015 H 0 0 0 0 0 0 -8.2554 -3.8943 6.5471 H 0 0 0 0 0 0 -8.1425 -4.9616 5.1252 H 0 0 0 0 0 0 -1.8708 3.1355 -0.7061 H 0 0 0 0 0 0 -2.1332 5.5541 -0.7951 H 0 0 0 0 0 0 -0.1854 5.9190 3.0409 H 0 0 0 0 0 0 0.0886 3.4891 3.1399 H 0 0 0 0 0 0 -1.8374 9.0693 0.4090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579820 > 2_R_8_3_20_1 > 39.0039 > 5.55479e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579820-4004 $$$$ ZINC03579821 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2331 2.0062 1.3683 C 0 0 0 0 0 0 -1.3069 2.1350 0.1428 C 0 0 2 0 0 0 -0.0579 1.2597 0.2759 C 0 0 0 0 0 0 -0.0918 0.0408 0.4664 O 0 0 0 0 0 0 1.0349 2.0443 0.1806 N 0 0 0 0 0 0 0.6802 3.3390 0.1130 C 0 0 0 0 0 0 1.4352 4.3055 0.0457 O 0 0 0 0 0 0 -0.6506 3.4280 0.1471 N 0 0 0 0 0 0 2.3578 1.6659 0.2929 N 0 0 0 0 0 0 2.8100 0.5942 -0.2686 C 0 0 0 0 0 0 4.2160 0.1487 -0.1655 C 0 0 0 0 0 0 4.5143 -1.1301 -0.6840 C 0 0 0 0 0 0 5.8221 -1.6423 -0.6299 C 0 0 0 0 0 0 6.8534 -0.8796 -0.0560 C 0 0 0 0 0 0 6.5862 0.4080 0.4693 C 0 0 0 0 0 0 5.2672 0.9186 0.4114 C 0 0 0 0 0 0 5.0474 2.1710 0.9188 O 0 0 0 0 0 0 7.5519 1.2105 1.0431 O 0 0 0 0 0 0 8.8839 0.7269 1.1152 C 0 0 0 0 0 0 -2.0409 1.8280 -1.1749 C 0 0 0 0 0 0 -2.6636 0.5723 -1.3601 C 0 0 0 0 0 0 -3.3470 0.2689 -2.5533 C 0 0 0 0 0 0 -3.4293 1.2215 -3.5976 C 0 0 0 0 0 0 -2.8127 2.4738 -3.4122 C 0 0 0 0 0 0 -2.1283 2.7790 -2.2201 C 0 0 0 0 0 0 -4.0737 1.0198 -4.7999 O 0 0 0 0 0 0 -4.6971 -0.1577 -5.0749 C 0 0 0 0 0 0 -3.8268 -1.1982 -5.0697 F 0 0 0 0 0 0 -5.7013 -0.4094 -4.1984 F 0 0 0 0 0 0 -1.7025 2.2186 2.2975 H 0 0 0 0 0 0 -3.0742 2.6962 1.3003 H 0 0 0 0 0 0 -2.6416 0.9991 1.4585 H 0 0 0 0 0 0 -1.1424 4.3054 0.1137 H 0 0 0 0 0 0 2.1367 -0.0320 -0.8562 H 0 0 0 0 0 0 3.7358 -1.7357 -1.1263 H 0 0 0 0 0 0 6.0352 -2.6239 -1.0282 H 0 0 0 0 0 0 7.8444 -1.3052 -0.0313 H 0 0 0 0 0 0 4.1403 2.4348 0.8319 H 0 0 0 0 0 0 8.9463 -0.1826 1.7141 H 0 0 0 0 0 0 9.2940 0.5379 0.1223 H 0 0 0 0 0 0 9.5121 1.4788 1.5926 H 0 0 0 0 0 0 -2.6130 -0.1796 -0.5850 H 0 0 0 0 0 0 -3.8003 -0.7067 -2.6438 H 0 0 0 0 0 0 -2.8672 3.2113 -4.1997 H 0 0 0 0 0 0 -1.6746 3.7548 -2.1328 H 0 0 0 0 0 0 -5.1340 -0.0965 -6.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579821 > 2_S_8_3_20_1 > 39.0039 > 4.46248e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579821-4005 $$$$ ZINC03579835 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2045 1.1235 0.0454 C 0 0 0 0 0 0 -0.6565 1.5683 1.2442 C 0 0 1 0 0 0 -1.9925 0.8224 1.2962 C 0 0 0 0 0 0 -2.8026 0.8012 0.3655 O 0 0 0 0 0 0 -2.0933 0.1940 2.4852 N 0 0 0 0 0 0 -0.9547 0.3285 3.1865 C 0 0 0 0 0 0 -0.7125 -0.1482 4.2926 O 0 0 0 0 0 0 -0.0919 1.0607 2.4797 N 0 0 0 0 0 0 -3.1159 -0.6221 2.9262 N 0 0 0 0 0 0 -4.3580 -0.3300 2.7255 C 0 0 0 0 0 0 -5.4757 -1.1821 3.1818 C 0 0 0 0 0 0 -6.7729 -0.8207 2.7553 C 0 0 0 0 0 0 -7.9101 -1.5624 3.1294 C 0 0 0 0 0 0 -7.7431 -2.6982 3.9559 C 0 0 0 0 0 0 -6.4593 -3.0709 4.3925 C 0 0 0 0 0 0 -5.3273 -2.3251 4.0157 C 0 0 0 0 0 0 -4.1156 -2.7427 4.4886 O 0 0 0 0 0 0 -9.1250 -1.1199 2.6548 O 0 0 0 0 0 0 -10.2899 -1.8514 3.0088 C 0 0 0 0 0 0 -0.8884 3.0898 1.2595 C 0 0 0 0 0 0 -1.5088 3.7204 0.1567 C 0 0 0 0 0 0 -1.7259 5.1116 0.1427 C 0 0 0 0 0 0 -1.3217 5.9141 1.2369 C 0 0 0 0 0 0 -0.7002 5.2872 2.3340 C 0 0 0 0 0 0 -0.4827 3.8960 2.3503 C 0 0 0 0 0 0 -1.4896 7.2804 1.3173 O 0 0 0 0 0 0 -2.0794 7.9771 0.3087 C 0 0 0 0 0 0 -1.3807 7.8700 -0.8491 F 0 0 0 0 0 0 -3.3568 7.5715 0.1000 F 0 0 0 0 0 0 0.3571 0.0433 0.0384 H 0 0 0 0 0 0 1.1856 1.5980 0.0677 H 0 0 0 0 0 0 -0.2644 1.3845 -0.9040 H 0 0 0 0 0 0 0.8323 1.2874 2.8070 H 0 0 0 0 0 0 -4.6204 0.5877 2.1965 H 0 0 0 0 0 0 -6.9128 0.0429 2.1210 H 0 0 0 0 0 0 -8.5808 -3.3006 4.2715 H 0 0 0 0 0 0 -6.3401 -3.9377 5.0262 H 0 0 0 0 0 0 -3.4092 -2.1769 4.1972 H 0 0 0 0 0 0 -10.4432 -1.8591 4.0888 H 0 0 0 0 0 0 -11.1621 -1.3800 2.5560 H 0 0 0 0 0 0 -10.2431 -2.8778 2.6423 H 0 0 0 0 0 0 -1.8358 3.1352 -0.6915 H 0 0 0 0 0 0 -2.2083 5.5407 -0.7226 H 0 0 0 0 0 0 -0.3859 5.8861 3.1763 H 0 0 0 0 0 0 -0.0015 3.4694 3.2175 H 0 0 0 0 0 0 -2.1071 9.0307 0.5825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579835 > 2_R_8_3_20_1 > 31.3012 > 6.48897e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579835-4006 $$$$ ZINC03579836 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.1138 1.1839 -1.2815 C 0 0 0 0 0 0 -1.2318 1.6750 -0.1165 C 0 0 2 0 0 0 -0.6534 3.0668 -0.3849 C 0 0 0 0 0 0 -1.3421 4.0565 -0.6477 O 0 0 0 0 0 0 0.6919 2.9989 -0.3166 N 0 0 0 0 0 0 1.0909 1.7263 -0.1508 C 0 0 0 0 0 0 2.2491 1.3228 -0.0805 O 0 0 0 0 0 0 0.0166 0.9375 -0.0904 N 0 0 0 0 0 0 1.6018 4.0139 -0.5354 N 0 0 0 0 0 0 1.4180 5.2070 -0.0761 C 0 0 0 0 0 0 2.3701 6.3159 -0.2941 C 0 0 0 0 0 0 1.9649 7.6013 0.1287 C 0 0 0 0 0 0 2.7924 8.7296 -0.0310 C 0 0 0 0 0 0 4.0631 8.5652 -0.6304 C 0 0 0 0 0 0 4.4842 7.2923 -1.0544 C 0 0 0 0 0 0 3.6530 6.1688 -0.8912 C 0 0 0 0 0 0 4.1360 4.9643 -1.3176 O 0 0 0 0 0 0 2.2953 9.9338 0.4162 O 0 0 0 0 0 0 3.1034 11.0916 0.2623 C 0 0 0 0 0 0 -1.9810 1.6533 1.2279 C 0 0 0 0 0 0 -3.1743 2.3955 1.3829 C 0 0 0 0 0 0 -3.8825 2.3868 2.6000 C 0 0 0 0 0 0 -3.4146 1.6273 3.6995 C 0 0 0 0 0 0 -2.2282 0.8849 3.5445 C 0 0 0 0 0 0 -1.5181 0.8925 2.3285 C 0 0 0 0 0 0 -4.0354 1.5543 4.9287 O 0 0 0 0 0 0 -5.1864 2.2356 5.1769 C 0 0 0 0 0 0 -5.0118 3.5752 5.0546 F 0 0 0 0 0 0 -6.1905 1.8380 4.3560 F 0 0 0 0 0 0 -2.4493 0.1599 -1.1169 H 0 0 0 0 0 0 -3.0023 1.8047 -1.4012 H 0 0 0 0 0 0 -1.5772 1.2099 -2.2310 H 0 0 0 0 0 0 0.0744 -0.0604 0.0267 H 0 0 0 0 0 0 0.5231 5.4316 0.5067 H 0 0 0 0 0 0 0.9952 7.7400 0.5848 H 0 0 0 0 0 0 4.7356 9.3963 -0.7760 H 0 0 0 0 0 0 5.4574 7.1740 -1.5084 H 0 0 0 0 0 0 3.5176 4.2598 -1.1584 H 0 0 0 0 0 0 3.3189 11.2908 -0.7884 H 0 0 0 0 0 0 2.5719 11.9566 0.6588 H 0 0 0 0 0 0 4.0405 11.0000 0.8131 H 0 0 0 0 0 0 -3.5545 2.9915 0.5651 H 0 0 0 0 0 0 -4.7852 2.9754 2.6653 H 0 0 0 0 0 0 -1.8587 0.3002 4.3743 H 0 0 0 0 0 0 -0.6149 0.3044 2.2665 H 0 0 0 0 0 0 -5.4967 2.0342 6.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579836 > 2_S_8_3_20_1 > 31.3012 > 5.71169e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579836-4007 $$$$ ZINC03579844 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0089 1.1672 -0.1235 C 0 0 0 0 0 0 -0.7076 1.5565 1.1943 C 0 0 1 0 0 0 0.0895 1.1014 2.4193 C 0 0 0 0 0 0 0.4274 -0.0682 2.6217 O 0 0 0 0 0 0 0.3668 2.1783 3.1814 N 0 0 0 0 0 0 -0.0424 3.3053 2.5731 C 0 0 0 0 0 0 0.0802 4.4563 2.9857 O 0 0 0 0 0 0 -0.6089 2.9874 1.4074 N 0 0 0 0 0 0 1.1074 2.2107 4.3444 N 0 0 0 0 0 0 0.9173 1.3490 5.2867 C 0 0 0 0 0 0 1.6981 1.3664 6.5322 C 0 0 0 0 0 0 2.6775 2.3549 6.7842 C 0 0 0 0 0 0 3.4102 2.3490 7.9882 C 0 0 0 0 0 0 3.1733 1.3500 8.9634 C 0 0 0 0 0 0 2.1963 0.3696 8.7050 C 0 0 0 0 0 0 1.4634 0.3721 7.5045 C 0 0 0 0 0 0 1.9725 -0.5875 9.6463 O 0 0 0 0 0 0 3.8357 1.2588 10.1701 O 0 0 0 0 0 0 4.8266 2.2342 10.4597 C 0 0 0 0 0 0 -2.1516 1.0279 1.2636 C 0 0 0 0 0 0 -2.4014 -0.3594 1.1556 C 0 0 0 0 0 0 -3.7135 -0.8678 1.2079 C 0 0 0 0 0 0 -4.8174 0.0045 1.3666 C 0 0 0 0 0 0 -4.5696 1.3867 1.4709 C 0 0 0 0 0 0 -3.2583 1.8971 1.4193 C 0 0 0 0 0 0 -6.1358 -0.3952 1.4285 O 0 0 0 0 0 0 -6.4776 -1.7086 1.3352 C 0 0 0 0 0 0 -6.1013 -2.2406 0.1454 F 0 0 0 0 0 0 -5.9392 -2.4394 2.3430 F 0 0 0 0 0 0 0.0411 0.0847 -0.2461 H 0 0 0 0 0 0 1.0159 1.5393 -0.1604 H 0 0 0 0 0 0 -0.5408 1.5705 -0.9853 H 0 0 0 0 0 0 -0.9879 3.6742 0.7773 H 0 0 0 0 0 0 0.1548 0.5755 5.1793 H 0 0 0 0 0 0 2.8731 3.1283 6.0544 H 0 0 0 0 0 0 4.1468 3.1229 8.1379 H 0 0 0 0 0 0 0.7220 -0.3960 7.3377 H 0 0 0 0 0 0 2.5550 -0.4310 10.3778 H 0 0 0 0 0 0 5.6386 2.2063 9.7317 H 0 0 0 0 0 0 4.4014 3.2384 10.4888 H 0 0 0 0 0 0 5.2569 2.0308 11.4403 H 0 0 0 0 0 0 -1.5799 -1.0527 1.0413 H 0 0 0 0 0 0 -3.8468 -1.9360 1.1255 H 0 0 0 0 0 0 -5.4015 2.0649 1.5925 H 0 0 0 0 0 0 -3.1274 2.9654 1.5045 H 0 0 0 0 0 0 -7.5610 -1.7927 1.4076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579844 > 2_R_8_3_20_1 > 24.1276 > 8.98052e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579844-4008 $$$$ ZINC03579846 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2995 2.1183 1.3382 C 0 0 0 0 0 0 -1.3455 2.1831 0.1291 C 0 0 2 0 0 0 -0.1191 1.2873 0.3206 C 0 0 0 0 0 0 -0.1837 0.0775 0.5561 O 0 0 0 0 0 0 0.9916 2.0447 0.2204 N 0 0 0 0 0 0 0.6679 3.3438 0.0983 C 0 0 0 0 0 0 1.4410 4.2948 0.0097 O 0 0 0 0 0 0 -0.6615 3.4614 0.1014 N 0 0 0 0 0 0 2.2991 1.6358 0.3800 N 0 0 0 0 0 0 2.7423 0.5641 -0.1870 C 0 0 0 0 0 0 4.1318 0.1115 -0.0270 C 0 0 0 0 0 0 5.0734 0.8482 0.7284 C 0 0 0 0 0 0 6.4001 0.3919 0.8636 C 0 0 0 0 0 0 6.8074 -0.8137 0.2424 C 0 0 0 0 0 0 5.8640 -1.5411 -0.5081 C 0 0 0 0 0 0 4.5391 -1.0890 -0.6450 C 0 0 0 0 0 0 6.2615 -2.6985 -1.1035 O 0 0 0 0 0 0 8.0795 -1.3425 0.3147 O 0 0 0 0 0 0 9.0536 -0.6309 1.0642 C 0 0 0 0 0 0 -2.0594 1.8448 -1.1920 C 0 0 0 0 0 0 -2.7031 0.5956 -1.3467 C 0 0 0 0 0 0 -3.3700 0.2648 -2.5420 C 0 0 0 0 0 0 -3.4140 1.1825 -3.6192 C 0 0 0 0 0 0 -2.7759 2.4283 -3.4646 C 0 0 0 0 0 0 -2.1081 2.7609 -2.2703 C 0 0 0 0 0 0 -4.0402 0.9526 -4.8261 O 0 0 0 0 0 0 -4.6859 -0.2194 -5.0713 C 0 0 0 0 0 0 -3.8409 -1.2788 -5.0133 F 0 0 0 0 0 0 -5.7116 -0.4165 -4.2056 F 0 0 0 0 0 0 -1.7833 2.3518 2.2705 H 0 0 0 0 0 0 -3.1233 2.8235 1.2281 H 0 0 0 0 0 0 -2.7321 1.1240 1.4547 H 0 0 0 0 0 0 -1.1332 4.3466 0.0232 H 0 0 0 0 0 0 2.0834 -0.0395 -0.8137 H 0 0 0 0 0 0 4.7845 1.7724 1.2093 H 0 0 0 0 0 0 7.0842 0.9866 1.4486 H 0 0 0 0 0 0 3.8404 -1.6726 -1.2269 H 0 0 0 0 0 0 7.1765 -2.8416 -0.9004 H 0 0 0 0 0 0 8.7647 -0.5434 2.1125 H 0 0 0 0 0 0 10.0006 -1.1694 1.0279 H 0 0 0 0 0 0 9.2251 0.3645 0.6521 H 0 0 0 0 0 0 -2.6813 -0.1304 -0.5460 H 0 0 0 0 0 0 -3.8403 -0.7047 -2.6083 H 0 0 0 0 0 0 -2.8007 3.1391 -4.2776 H 0 0 0 0 0 0 -1.6364 3.7300 -2.2074 H 0 0 0 0 0 0 -5.1034 -0.1836 -6.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579846 > 2_S_8_3_20_1 > 24.1276 > 9.86948e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579846-4009 $$$$ ZINC03580583 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.2549 9.0197 -0.1772 C 0 0 0 0 0 0 6.7075 10.0516 -0.9633 C 0 0 0 0 0 0 5.3805 10.4726 -0.7479 C 0 0 0 0 0 0 4.5901 9.8630 0.2498 C 0 0 0 0 0 0 5.1490 8.8347 1.0403 C 0 0 0 0 0 0 6.4762 8.4128 0.8269 C 0 0 0 0 0 0 3.2074 10.3023 0.4598 C 0 0 0 0 0 0 2.0528 9.5497 0.5270 C 0 0 0 0 0 0 0.6445 10.5434 0.8256 S 0 0 0 0 0 0 1.6794 11.9620 0.8191 C 0 0 0 0 0 0 2.9627 11.6724 0.6122 N 0 0 0 0 0 0 1.1947 13.2542 1.0032 N 0 0 0 0 0 0 2.0049 14.4723 0.9665 C 0 0 0 0 0 0 1.5500 15.4049 -0.1721 C 0 0 0 0 0 0 0.1785 15.7437 0.0088 O 0 0 0 0 0 0 -0.6509 14.5863 0.0267 C 0 0 0 0 0 0 -0.2051 13.6496 1.1663 C 0 0 0 0 0 0 1.9066 8.1230 0.3651 C 0 0 0 0 0 0 0.7851 7.5128 0.5047 N 0 0 0 0 0 0 0.7812 6.1714 0.3172 N 0 0 0 0 0 0 -0.3111 5.3992 0.4171 C 0 0 0 0 0 0 -1.4425 5.8324 0.6313 O 0 0 0 0 0 0 -0.0842 3.9385 0.1573 C 0 0 0 0 0 0 1.1084 3.2957 0.5683 C 0 0 0 0 0 0 1.2937 1.9207 0.3228 C 0 0 0 0 0 0 0.2875 1.1784 -0.3235 C 0 0 0 0 0 0 -0.9086 1.8064 -0.7158 C 0 0 0 0 0 0 -1.0956 3.1806 -0.4722 C 0 0 0 0 0 0 -1.8815 1.0761 -1.3294 O 0 0 0 0 0 0 8.2744 8.6996 -0.3395 H 0 0 0 0 0 0 7.3059 10.5240 -1.7292 H 0 0 0 0 0 0 4.9642 11.2687 -1.3491 H 0 0 0 0 0 0 4.5636 8.3751 1.8234 H 0 0 0 0 0 0 6.9003 7.6290 1.4380 H 0 0 0 0 0 0 1.9280 14.9871 1.9250 H 0 0 0 0 0 0 3.0598 14.2279 0.8364 H 0 0 0 0 0 0 1.6967 14.9309 -1.1441 H 0 0 0 0 0 0 2.1437 16.3191 -0.1701 H 0 0 0 0 0 0 -0.6061 14.0754 -0.9366 H 0 0 0 0 0 0 -1.6856 14.8954 0.1760 H 0 0 0 0 0 0 -0.8594 12.7789 1.1948 H 0 0 0 0 0 0 -0.3270 14.1513 2.1274 H 0 0 0 0 0 0 2.8119 7.5702 0.1097 H 0 0 0 0 0 0 1.6599 5.7444 0.0724 H 0 0 0 0 0 0 1.8823 3.8428 1.0868 H 0 0 0 0 0 0 2.2035 1.4298 0.6365 H 0 0 0 0 0 0 0.4272 0.1233 -0.5098 H 0 0 0 0 0 0 -2.0142 3.6694 -0.7659 H 0 0 0 0 0 0 -2.6663 1.5709 -1.5086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03580583 > 17.3482 > 9.42162e-05 > 1 > ZINC03580583-4010 $$$$ ZINC03582306 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1609 0.0590 -4.8930 C 0 0 0 0 0 0 0.8469 -0.6699 -3.7164 O 0 0 0 0 0 0 0.4828 0.0316 -2.5857 C 0 0 0 0 0 0 0.3342 1.4397 -2.5514 C 0 0 0 0 0 0 -0.0386 2.0905 -1.3621 C 0 0 0 0 0 0 -0.2619 1.3538 -0.1823 C 0 0 0 0 0 0 -0.1251 -0.0485 -0.2185 C 0 0 0 0 0 0 0.2479 -0.7188 -1.4108 C 0 0 0 0 0 0 0.4027 -2.0871 -1.5006 O 0 0 0 0 0 0 0.2032 -2.8712 -0.3346 C 0 0 0 0 0 0 -0.6442 2.0165 1.0609 C 0 0 0 0 0 0 -1.6503 1.7519 1.9464 C 0 0 0 0 0 0 -1.6028 2.6956 2.9682 N 0 0 0 0 0 0 -0.6171 3.5085 2.7535 N 0 0 0 0 0 0 0.0011 3.1190 1.6093 N 0 0 0 0 0 0 1.1404 3.8282 1.1551 C 0 0 0 0 0 0 2.2848 3.1344 0.7080 C 0 0 0 0 0 0 3.4136 3.8403 0.2496 C 0 0 0 0 0 0 3.4130 5.2556 0.2337 C 0 0 0 0 0 0 2.2761 5.9467 0.7027 C 0 0 0 0 0 0 1.1462 5.2398 1.1573 C 0 0 0 0 0 0 4.5161 6.0383 -0.1982 N 0 0 0 0 0 0 5.5612 5.7030 -0.9767 C 0 0 0 0 0 0 5.7301 4.5894 -1.4670 O 0 0 0 0 0 0 6.5916 6.8026 -1.2718 C 0 0 0 0 0 0 6.2751 8.1182 -0.6191 C 0 0 0 0 0 0 6.7244 8.5861 0.5905 C 0 0 0 0 0 0 6.2091 9.8740 0.9174 C 0 0 0 0 0 0 5.3776 10.3727 -0.0502 C 0 0 0 0 0 0 5.2173 9.2738 -1.3906 S 0 0 0 0 0 0 1.9917 0.7463 -4.7272 H 0 0 0 0 0 0 1.4610 -0.6368 -5.6763 H 0 0 0 0 0 0 0.2970 0.6147 -5.2598 H 0 0 0 0 0 0 0.5002 2.0469 -3.4272 H 0 0 0 0 0 0 -0.1490 3.1653 -1.3595 H 0 0 0 0 0 0 -0.3038 -0.5965 0.6931 H 0 0 0 0 0 0 0.3747 -3.9203 -0.5748 H 0 0 0 0 0 0 0.9027 -2.5959 0.4558 H 0 0 0 0 0 0 -0.8186 -2.7813 0.0362 H 0 0 0 0 0 0 -2.4049 0.9788 1.9239 H 0 0 0 0 0 0 2.3016 2.0542 0.7132 H 0 0 0 0 0 0 4.2713 3.2723 -0.0787 H 0 0 0 0 0 0 2.2563 7.0269 0.7099 H 0 0 0 0 0 0 0.2795 5.7850 1.5021 H 0 0 0 0 0 0 4.5087 7.0141 0.0637 H 0 0 0 0 0 0 7.5706 6.4496 -0.9469 H 0 0 0 0 0 0 6.6549 6.9295 -2.3529 H 0 0 0 0 0 0 7.3966 8.0534 1.2490 H 0 0 0 0 0 0 6.4664 10.3824 1.8362 H 0 0 0 0 0 0 4.8597 11.3220 -0.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03582306 > 20.1571 > 0.000112329 > 1 > ZINC03582306-4011 $$$$ ZINC03584807 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5741 3.8932 -1.8944 C 0 0 0 0 0 0 0.5361 4.0342 -0.7964 C 0 0 0 0 0 0 -0.4940 3.1638 -0.6425 C 0 0 0 0 0 0 -1.4725 3.2958 0.3349 N 0 0 0 0 0 0 -1.4302 4.4090 1.1987 C 0 0 0 0 0 0 -2.2747 4.6271 2.0637 O 0 0 0 0 0 0 -0.3671 5.2851 1.0487 N 0 0 0 0 0 0 -0.3339 6.0793 1.6661 H 0 0 0 0 0 0 0.6420 5.1845 0.1007 C 0 0 0 0 0 0 1.5272 6.0376 0.0697 O 0 0 0 0 0 0 -2.6614 2.4547 0.4255 C 0 0 2 0 0 0 -2.9894 2.3551 1.4639 H 0 0 0 0 0 0 -2.4867 1.0619 -0.1205 C 0 0 0 0 0 0 -3.2700 0.8950 -1.1760 C 0 0 0 0 0 0 -4.0137 2.1705 -1.4496 C 0 0 1 0 0 0 -5.0885 1.9872 -1.4389 H 0 0 0 0 0 0 -3.6824 3.0302 -0.3483 O 0 0 0 0 0 0 -3.5889 2.7964 -2.7878 C 0 0 0 0 0 0 -4.0596 4.1346 -2.8551 O 0 0 0 0 0 0 -3.1871 5.1382 -2.7259 C 0 0 0 0 0 0 -1.9641 5.0328 -2.8007 O 0 0 0 0 0 0 -3.8884 6.2986 -2.4794 N 0 0 0 0 0 0 -3.2338 7.5642 -2.1715 C 0 0 0 0 0 0 -2.7281 7.5853 -0.7196 C 0 0 0 0 0 0 -1.9825 8.8615 -0.3850 C 0 0 0 0 0 0 -0.5829 8.9229 -0.5518 C 0 0 0 0 0 0 0.1153 10.1045 -0.2364 C 0 0 0 0 0 0 -0.5829 11.2289 0.2437 C 0 0 0 0 0 0 -1.9802 11.1710 0.4091 C 0 0 0 0 0 0 -2.6803 9.9892 0.0959 C 0 0 0 0 0 0 0.2716 12.6768 0.6290 Cl 0 0 0 0 0 0 1.5161 4.7509 -2.5658 H 0 0 0 0 0 0 2.5766 3.8625 -1.4666 H 0 0 0 0 0 0 1.4252 2.9906 -2.4857 H 0 0 0 0 0 0 -0.5579 2.3430 -1.3397 H 0 0 0 0 0 0 -1.8231 0.3325 0.3198 H 0 0 0 0 0 0 -3.3684 0.0029 -1.7765 H 0 0 0 0 0 0 -2.5062 2.7340 -2.9050 H 0 0 0 0 0 0 -4.0174 2.2305 -3.6147 H 0 0 0 0 0 0 -4.8912 6.2131 -2.4324 H 0 0 0 0 0 0 -2.4020 7.7229 -2.8610 H 0 0 0 0 0 0 -3.9384 8.3793 -2.3378 H 0 0 0 0 0 0 -3.5584 7.4584 -0.0235 H 0 0 0 0 0 0 -2.0601 6.7421 -0.5486 H 0 0 0 0 0 0 -0.0385 8.0644 -0.9205 H 0 0 0 0 0 0 1.1872 10.1472 -0.3621 H 0 0 0 0 0 0 -2.5130 12.0349 0.7781 H 0 0 0 0 0 0 -3.7519 9.9515 0.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03584807 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > -66.8638 > 9.99946e-05 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > ZINC03584807-4012 $$$$ ZINC03584818 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6296 3.8553 -1.6648 C 0 0 0 0 0 0 0.5203 3.9901 -0.6379 C 0 0 0 0 0 0 -0.5260 3.1283 -0.5690 C 0 0 0 0 0 0 -1.5678 3.2553 0.3414 N 0 0 0 0 0 0 -1.5747 4.3549 1.2233 C 0 0 0 0 0 0 -2.4728 4.5670 2.0340 O 0 0 0 0 0 0 -0.4963 5.2225 1.1601 N 0 0 0 0 0 0 -0.4988 6.0050 1.7929 H 0 0 0 0 0 0 0.5753 5.1252 0.2828 C 0 0 0 0 0 0 1.4698 5.9680 0.3283 O 0 0 0 0 0 0 -2.7681 2.4256 0.3370 C 0 0 2 0 0 0 -3.1684 2.3144 1.3485 H 0 0 0 0 0 0 -2.5696 1.0394 -0.2174 C 0 0 0 0 0 0 -3.2781 0.8975 -1.3281 C 0 0 0 0 0 0 -3.9873 2.1856 -1.6328 C 0 0 1 0 0 0 -5.0619 2.0145 -1.7030 H 0 0 0 0 0 0 -3.7275 3.0233 -0.4962 O 0 0 0 0 0 0 -3.4598 2.8287 -2.9253 C 0 0 0 0 0 0 -3.9145 4.1714 -3.0052 O 0 0 0 0 0 0 -3.0456 5.1664 -2.8047 C 0 0 0 0 0 0 -1.8210 5.0518 -2.7951 O 0 0 0 0 0 0 -3.7536 6.3304 -2.5989 N 0 0 0 0 0 0 -3.1145 7.5912 -2.2436 C 0 0 0 0 0 0 -2.7117 7.6086 -0.7600 C 0 0 0 0 0 0 -1.9887 8.8838 -0.3733 C 0 0 0 0 0 0 -0.5781 8.9133 -0.3478 C 0 0 0 0 0 0 0.0989 10.0929 0.0176 C 0 0 0 0 0 0 -0.6320 11.2486 0.3554 C 0 0 0 0 0 0 -2.0404 11.2228 0.3259 C 0 0 0 0 0 0 -2.7187 10.0438 -0.0378 C 0 0 0 0 0 0 -4.0728 10.0314 -0.0677 F 0 0 0 0 0 0 1.6253 4.7238 -2.3247 H 0 0 0 0 0 0 2.6003 3.8078 -1.1703 H 0 0 0 0 0 0 1.5129 2.9635 -2.2792 H 0 0 0 0 0 0 -0.5498 2.3189 -1.2818 H 0 0 0 0 0 0 -1.9463 0.2959 0.2569 H 0 0 0 0 0 0 -3.3431 0.0160 -1.9483 H 0 0 0 0 0 0 -2.3719 2.7588 -2.9630 H 0 0 0 0 0 0 -3.8301 2.2797 -3.7909 H 0 0 0 0 0 0 -4.7581 6.2532 -2.6171 H 0 0 0 0 0 0 -2.2365 7.7471 -2.8738 H 0 0 0 0 0 0 -3.8033 8.4093 -2.4562 H 0 0 0 0 0 0 -3.5912 7.4903 -0.1254 H 0 0 0 0 0 0 -2.0641 6.7609 -0.5394 H 0 0 0 0 0 0 -0.0100 8.0313 -0.6088 H 0 0 0 0 0 0 1.1796 10.1075 0.0379 H 0 0 0 0 0 0 -0.1137 12.1539 0.6357 H 0 0 0 0 0 0 -2.6062 12.1060 0.5818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC03584818 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > -66.919 > 0.000135796 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > ZINC03584818-4013 $$$$ ZINC03587951 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.5629 2.6108 1.7181 C 0 0 0 0 0 0 -8.4690 1.7096 1.6784 O 0 0 0 0 0 0 -8.2910 1.0149 2.9051 C 0 0 0 0 0 0 -7.1086 0.0554 2.7474 C 0 0 0 0 0 0 -5.9733 0.7856 2.2068 N 0 0 0 0 0 0 -4.6908 0.5375 2.4835 C 0 0 0 0 0 0 -4.3267 -0.3798 3.2153 O 0 0 0 0 0 0 -3.6921 1.4087 1.7773 C 0 0 0 0 0 0 -3.9881 2.7560 1.4590 C 0 0 0 0 0 0 -3.0301 3.5573 0.8066 C 0 0 0 0 0 0 -1.7699 3.0209 0.4845 C 0 0 0 0 0 0 -1.4540 1.6956 0.8206 C 0 0 0 0 0 0 -2.4169 0.8896 1.4616 C 0 0 0 0 0 0 -0.1926 1.1449 0.5129 N 0 0 0 0 0 0 0.9542 1.7636 0.1869 C 0 0 0 0 0 0 1.9539 1.0623 0.0551 O 0 0 0 0 0 0 0.9700 3.2287 0.0380 C 0 0 0 0 0 0 2.1460 3.8883 0.1535 C 0 0 0 0 0 0 2.4289 5.3218 -0.0508 C 0 0 0 0 0 0 1.8207 6.0794 -1.0783 C 0 0 0 0 0 0 2.1118 7.4493 -1.2307 C 0 0 0 0 0 0 3.0167 8.0784 -0.3556 C 0 0 0 0 0 0 3.6308 7.3324 0.6679 C 0 0 0 0 0 0 3.3396 5.9631 0.8190 C 0 0 0 0 0 0 3.9402 5.2650 1.8129 F 0 0 0 0 0 0 -0.5916 4.0035 -0.3575 S 0 0 0 0 0 0 -10.4999 2.0871 1.9126 H 0 0 0 0 0 0 -9.4212 3.3717 2.4869 H 0 0 0 0 0 0 -9.6559 3.1177 0.7575 H 0 0 0 0 0 0 -9.1921 0.4588 3.1695 H 0 0 0 0 0 0 -8.0934 1.7246 3.7105 H 0 0 0 0 0 0 -7.3642 -0.7503 2.0583 H 0 0 0 0 0 0 -6.8700 -0.4065 3.7076 H 0 0 0 0 0 0 -6.1993 1.5238 1.5570 H 0 0 0 0 0 0 -4.9450 3.1877 1.7152 H 0 0 0 0 0 0 -3.2598 4.5822 0.5539 H 0 0 0 0 0 0 -2.1843 -0.1334 1.7244 H 0 0 0 0 0 0 -0.0913 0.1503 0.6322 H 0 0 0 0 0 0 3.0286 3.3055 0.3836 H 0 0 0 0 0 0 1.1400 5.6099 -1.7720 H 0 0 0 0 0 0 1.6425 8.0149 -2.0230 H 0 0 0 0 0 0 3.2425 9.1287 -0.4702 H 0 0 0 0 0 0 4.3280 7.8056 1.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC03587951 > 2.68224 > 5.08444e-05 > 1 > ZINC03587951-4014 $$$$ ZINC03587970 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 6.9949 0.0645 2.8123 C 0 0 0 0 0 0 8.1082 0.7842 3.2843 C 0 0 0 0 0 0 8.0753 2.1913 3.2967 C 0 0 0 0 0 0 6.9353 2.8774 2.8360 C 0 0 0 0 0 0 5.8131 2.1657 2.3548 C 0 0 0 0 0 0 5.8545 0.7518 2.3524 C 0 0 0 0 0 0 4.6420 2.9314 1.8791 C 0 0 0 0 0 0 3.7729 2.6883 0.8709 C 0 0 0 0 0 0 3.9461 1.6461 -0.1567 C 0 0 0 0 0 0 5.0316 1.1919 -0.5044 O 0 0 0 0 0 0 2.8488 1.1493 -0.7526 N 0 0 0 0 0 0 1.4952 1.5063 -0.5668 C 0 0 0 0 0 0 0.4827 0.6452 -1.0361 C 0 0 0 0 0 0 -0.8788 0.9871 -0.8781 C 0 0 0 0 0 0 -1.2177 2.1978 -0.2268 C 0 0 0 0 0 0 -0.2054 3.0651 0.2301 C 0 0 0 0 0 0 1.1463 2.7182 0.0516 C 0 0 0 0 0 0 2.4122 3.8013 0.5920 S 0 0 0 0 0 0 -1.9386 0.0406 -1.3623 C 0 0 0 0 0 0 -1.7362 -1.1701 -1.4078 O 0 0 0 0 0 0 -3.0674 0.6077 -1.7964 N 0 0 0 0 0 0 -4.1954 -0.1325 -2.3362 C 0 0 0 0 0 0 -5.4240 0.7490 -2.4547 C 0 0 0 0 0 0 -5.9120 1.4422 -1.3147 C 0 0 0 0 0 0 -7.0516 2.2737 -1.4071 C 0 0 0 0 0 0 -7.6785 2.3873 -2.6577 C 0 0 0 0 0 0 -7.2094 1.7140 -3.7663 C 0 0 0 0 0 0 -6.0807 0.8818 -3.7021 C 0 0 0 0 0 0 -7.9940 1.9976 -4.8362 O 0 0 0 0 0 0 -8.9843 2.8752 -4.3641 C 0 0 0 0 0 0 -8.7727 3.1145 -2.9961 O 0 0 0 0 0 0 6.9228 4.2323 2.8628 F 0 0 0 0 0 0 7.0141 -1.0159 2.7991 H 0 0 0 0 0 0 8.9850 0.2597 3.6352 H 0 0 0 0 0 0 8.9242 2.7521 3.6579 H 0 0 0 0 0 0 5.0088 0.1817 1.9992 H 0 0 0 0 0 0 4.4151 3.7854 2.5004 H 0 0 0 0 0 0 3.0403 0.4008 -1.3982 H 0 0 0 0 0 0 0.7405 -0.2892 -1.5160 H 0 0 0 0 0 0 -2.2509 2.4693 -0.0649 H 0 0 0 0 0 0 -0.4631 3.9938 0.7185 H 0 0 0 0 0 0 -3.1339 1.6124 -1.7859 H 0 0 0 0 0 0 -3.9220 -0.5453 -3.3089 H 0 0 0 0 0 0 -4.4332 -0.9793 -1.6890 H 0 0 0 0 0 0 -5.4157 1.3308 -0.3612 H 0 0 0 0 0 0 -7.4338 2.8034 -0.5470 H 0 0 0 0 0 0 -5.7330 0.3658 -4.5850 H 0 0 0 0 0 0 -9.9686 2.4280 -4.5091 H 0 0 0 0 0 0 -8.9318 3.8162 -4.9130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03587970 > 20.2329 > 8.84907e-05 > 1 > ZINC03587970-4015 $$$$ ZINC03588018 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.6752 0.6763 5.0122 C 0 0 0 0 0 0 -10.0177 -0.7048 3.0105 C 0 0 0 0 0 0 -8.0508 0.7734 3.1296 C 0 0 0 0 0 0 -6.7750 1.1195 3.9373 C 0 0 0 0 0 0 -5.7644 1.7835 3.1196 N 0 0 0 0 0 0 -5.0682 1.1625 2.1585 C 0 0 0 0 0 0 -5.2836 -0.0090 1.8576 O 0 0 0 0 0 0 -3.9633 1.9508 1.5213 C 0 0 0 0 0 0 -4.0746 3.3489 1.3285 C 0 0 0 0 0 0 -3.0290 4.0640 0.7109 C 0 0 0 0 0 0 -1.8733 3.3861 0.2814 C 0 0 0 0 0 0 -1.7536 1.9996 0.4626 C 0 0 0 0 0 0 -2.8046 1.2812 1.0685 C 0 0 0 0 0 0 -0.6035 1.3061 0.0314 N 0 0 0 0 0 0 0.6183 1.7820 -0.2605 C 0 0 0 0 0 0 1.4978 0.9601 -0.5004 O 0 0 0 0 0 0 0.8495 3.2356 -0.2381 C 0 0 0 0 0 0 2.1085 3.7005 -0.0691 C 0 0 0 0 0 0 2.5899 5.0936 -0.1095 C 0 0 0 0 0 0 2.1132 6.0346 -1.0510 C 0 0 0 0 0 0 2.5960 7.3581 -1.0513 C 0 0 0 0 0 0 3.5621 7.7554 -0.1081 C 0 0 0 0 0 0 4.0446 6.8252 0.8318 C 0 0 0 0 0 0 3.5620 5.5025 0.8309 C 0 0 0 0 0 0 4.0337 4.6237 1.7480 F 0 0 0 0 0 0 -0.5848 4.2671 -0.5087 S 0 0 0 0 0 0 -10.2439 1.5334 4.6467 H 0 0 0 0 0 0 -10.3653 0.0244 5.5508 H 0 0 0 0 0 0 -8.9491 1.0374 5.7411 H 0 0 0 0 0 0 -9.5289 -1.3213 2.2536 H 0 0 0 0 0 0 -10.6800 -1.3599 3.5792 H 0 0 0 0 0 0 -10.6353 0.0336 2.4958 H 0 0 0 0 0 0 -8.5346 1.6852 2.7741 H 0 0 0 0 0 0 -7.7717 0.2151 2.2346 H 0 0 0 0 0 0 -6.3346 0.2163 4.3660 H 0 0 0 0 0 0 -7.0062 1.7810 4.7724 H 0 0 0 0 0 0 -5.4721 2.7209 3.3589 H 0 0 0 0 0 0 -4.9605 3.8862 1.6331 H 0 0 0 0 0 0 -3.1122 5.1305 0.5563 H 0 0 0 0 0 0 -2.7232 0.2107 1.1993 H 0 0 0 0 0 0 -0.6497 0.3003 0.0183 H 0 0 0 0 0 0 2.8999 2.9755 0.0724 H 0 0 0 0 0 0 1.3884 5.7416 -1.7953 H 0 0 0 0 0 0 2.2289 8.0662 -1.7806 H 0 0 0 0 0 0 3.9365 8.7690 -0.1078 H 0 0 0 0 0 0 4.7878 7.1208 1.5573 H 0 0 0 0 0 0 -9.0213 -0.0528 3.8964 N 0 3 0 0 0 0 -8.4866 -0.8096 4.3047 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03588018 > 34.3228 > 5.83545e-05 > 1 > ZINC03588018-4016 $$$$ ZINC03588038 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9434 2.9616 -1.3526 C 0 0 0 0 0 0 -2.8868 2.1885 -0.8026 O 0 0 0 0 0 0 -1.9807 2.9107 -0.0272 C 0 0 0 0 0 0 -0.5781 2.5187 -0.4993 C 0 0 0 0 0 0 -0.4059 1.0857 -0.3460 N 0 0 0 0 0 0 0.7138 0.4209 -0.6287 C 0 0 0 0 0 0 1.7135 0.9611 -1.0972 O 0 0 0 0 0 0 0.6621 -1.0638 -0.4124 C 0 0 0 0 0 0 -0.1114 -1.6256 0.6314 C 0 0 0 0 0 0 -0.1271 -3.0205 0.8302 C 0 0 0 0 0 0 0.6324 -3.8564 -0.0089 C 0 0 0 0 0 0 1.4059 -3.3109 -1.0451 C 0 0 0 0 0 0 1.4307 -1.9145 -1.2372 C 0 0 0 0 0 0 2.1801 -4.1340 -1.8891 N 0 0 0 0 0 0 2.0960 -5.4573 -2.1027 C 0 0 0 0 0 0 2.8212 -5.9349 -2.9716 O 0 0 0 0 0 0 1.1319 -6.2556 -1.3268 C 0 0 0 0 0 0 0.7204 -7.4481 -1.8167 C 0 0 0 0 0 0 -0.1497 -8.4589 -1.1861 C 0 0 0 0 0 0 -0.0833 -8.7676 0.1922 C 0 0 0 0 0 0 -0.9411 -9.7327 0.7555 C 0 0 0 0 0 0 -1.8768 -10.4018 -0.0552 C 0 0 0 0 0 0 -1.9482 -10.1050 -1.4293 C 0 0 0 0 0 0 -1.0900 -9.1405 -1.9913 C 0 0 0 0 0 0 -1.1782 -8.8684 -3.3157 F 0 0 0 0 0 0 0.6410 -5.5862 0.2564 S 0 0 0 0 0 0 -2.0704 2.5550 1.3154 O 0 0 0 0 0 0 -3.2774 2.9404 1.9526 C 0 0 0 0 0 0 -4.5282 3.4605 -0.5796 H 0 0 0 0 0 0 -3.5583 3.7163 -2.0397 H 0 0 0 0 0 0 -4.6155 2.3124 -1.9139 H 0 0 0 0 0 0 -2.1120 3.9917 -0.1316 H 0 0 0 0 0 0 0.1645 3.0589 0.0902 H 0 0 0 0 0 0 -0.4564 2.8061 -1.5448 H 0 0 0 0 0 0 -1.2164 0.5866 -0.0126 H 0 0 0 0 0 0 -0.6847 -0.9935 1.2948 H 0 0 0 0 0 0 -0.7124 -3.4484 1.6310 H 0 0 0 0 0 0 2.0336 -1.4816 -2.0238 H 0 0 0 0 0 0 2.8419 -3.6706 -2.4900 H 0 0 0 0 0 0 1.0997 -7.7518 -2.7840 H 0 0 0 0 0 0 0.6416 -8.2798 0.8260 H 0 0 0 0 0 0 -0.8765 -9.9611 1.8098 H 0 0 0 0 0 0 -2.5355 -11.1430 0.3737 H 0 0 0 0 0 0 -2.6614 -10.6146 -2.0597 H 0 0 0 0 0 0 -3.2232 2.6921 3.0125 H 0 0 0 0 0 0 -3.4502 4.0141 1.8686 H 0 0 0 0 0 0 -4.1331 2.4098 1.5341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03588038 > -6.59572 > 6.63702e-05 > 1 > ZINC03588038-4017 $$$$ ZINC03588133 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.3316 0.9197 4.9091 C 0 0 0 0 0 0 -10.1731 1.4689 4.3038 O 0 0 0 0 0 0 -9.2661 0.4758 3.8583 C 0 0 0 0 0 0 -8.0580 1.1762 3.2267 C 0 0 0 0 0 0 -7.0087 0.1842 2.7051 C 0 0 0 0 0 0 -5.8760 0.8830 2.1122 N 0 0 0 0 0 0 -4.8372 0.2635 1.5410 C 0 0 0 0 0 0 -4.7296 -0.9592 1.4918 O 0 0 0 0 0 0 -3.7493 1.1590 1.0238 C 0 0 0 0 0 0 -4.0454 2.4235 0.4610 C 0 0 0 0 0 0 -3.0090 3.2368 -0.0390 C 0 0 0 0 0 0 -1.6767 2.7877 0.0168 C 0 0 0 0 0 0 -1.3711 1.5340 0.5685 C 0 0 0 0 0 0 -2.4089 0.7154 1.0587 C 0 0 0 0 0 0 -0.0420 1.0652 0.6230 N 0 0 0 0 0 0 1.1094 1.7478 0.5109 C 0 0 0 0 0 0 2.1526 1.1274 0.6990 O 0 0 0 0 0 0 1.0692 3.1888 0.2099 C 0 0 0 0 0 0 2.1351 3.9579 0.5315 C 0 0 0 0 0 0 2.3673 5.3862 0.2440 C 0 0 0 0 0 0 1.9892 5.9878 -0.9785 C 0 0 0 0 0 0 2.2204 7.3585 -1.2074 C 0 0 0 0 0 0 2.8339 8.1445 -0.2142 C 0 0 0 0 0 0 3.2177 7.5543 1.0047 C 0 0 0 0 0 0 2.9866 6.1841 1.2322 C 0 0 0 0 0 0 3.3609 5.6375 2.4141 F 0 0 0 0 0 0 -0.3913 3.7816 -0.6331 S 0 0 0 0 0 0 -11.9926 1.7240 5.2321 H 0 0 0 0 0 0 -11.8842 0.2920 4.2087 H 0 0 0 0 0 0 -11.0750 0.3238 5.7861 H 0 0 0 0 0 0 -9.7501 -0.1748 3.1277 H 0 0 0 0 0 0 -8.9467 -0.1455 4.6968 H 0 0 0 0 0 0 -7.6065 1.8379 3.9671 H 0 0 0 0 0 0 -8.4046 1.8114 2.4106 H 0 0 0 0 0 0 -7.4541 -0.4775 1.9595 H 0 0 0 0 0 0 -6.6518 -0.4508 3.5183 H 0 0 0 0 0 0 -5.8522 1.8889 2.1605 H 0 0 0 0 0 0 -5.0656 2.7726 0.3912 H 0 0 0 0 0 0 -3.2349 4.1989 -0.4755 H 0 0 0 0 0 0 -2.1865 -0.2587 1.4729 H 0 0 0 0 0 0 0.0874 0.0958 0.8628 H 0 0 0 0 0 0 2.9684 3.4793 1.0297 H 0 0 0 0 0 0 1.5363 5.3969 -1.7600 H 0 0 0 0 0 0 1.9301 7.8042 -2.1481 H 0 0 0 0 0 0 3.0133 9.1958 -0.3871 H 0 0 0 0 0 0 3.6909 8.1487 1.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03588133 > 11.8019 > 9.76378e-05 > 1 > ZINC03588133-4018 $$$$ ZINC03589155 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.3100 0.9082 4.9522 C 0 0 0 0 0 0 -10.1511 1.4624 4.3521 O 0 0 0 0 0 0 -9.2558 0.4729 3.8760 C 0 0 0 0 0 0 -8.0461 1.1784 3.2532 C 0 0 0 0 0 0 -7.0090 0.1907 2.6999 C 0 0 0 0 0 0 -5.8746 0.8943 2.1162 N 0 0 0 0 0 0 -4.8453 0.2803 1.5223 C 0 0 0 0 0 0 -4.7487 -0.9417 1.4421 O 0 0 0 0 0 0 -3.7533 1.1790 1.0195 C 0 0 0 0 0 0 -4.0423 2.4595 0.4903 C 0 0 0 0 0 0 -3.0024 3.2761 0.0031 C 0 0 0 0 0 0 -1.6736 2.8146 0.0383 C 0 0 0 0 0 0 -1.3751 1.5449 0.5566 C 0 0 0 0 0 0 -2.4166 0.7233 1.0338 C 0 0 0 0 0 0 -0.0499 1.0630 0.5907 N 0 0 0 0 0 0 1.1069 1.7373 0.4856 C 0 0 0 0 0 0 2.1459 1.1044 0.6537 O 0 0 0 0 0 0 1.0777 3.1843 0.2156 C 0 0 0 0 0 0 2.1543 3.9376 0.5361 C 0 0 0 0 0 0 2.3795 5.3702 0.2636 C 0 0 0 0 0 0 2.0716 5.9354 -0.9953 C 0 0 0 0 0 0 2.2893 7.3041 -1.2446 C 0 0 0 0 0 0 2.8210 8.1265 -0.2348 C 0 0 0 0 0 0 3.1352 7.5748 1.0212 C 0 0 0 0 0 0 2.9181 6.2056 1.2726 C 0 0 0 0 0 0 3.3113 5.5788 2.8355 Cl 0 0 0 0 0 0 -0.3848 3.8142 -0.5960 S 0 0 0 0 0 0 -11.8729 0.3025 4.2407 H 0 0 0 0 0 0 -11.0524 0.2890 5.8126 H 0 0 0 0 0 0 -11.9619 1.7099 5.2995 H 0 0 0 0 0 0 -9.7504 -0.1556 3.1333 H 0 0 0 0 0 0 -8.9359 -0.1714 4.6968 H 0 0 0 0 0 0 -7.5838 1.8180 4.0062 H 0 0 0 0 0 0 -8.3930 1.8363 2.4553 H 0 0 0 0 0 0 -7.4654 -0.4487 1.9415 H 0 0 0 0 0 0 -6.6520 -0.4670 3.4948 H 0 0 0 0 0 0 -5.8416 1.8984 2.1892 H 0 0 0 0 0 0 -5.0599 2.8189 0.4365 H 0 0 0 0 0 0 -3.2230 4.2507 -0.4077 H 0 0 0 0 0 0 -2.1998 -0.2625 1.4224 H 0 0 0 0 0 0 0.0721 0.0874 0.8083 H 0 0 0 0 0 0 2.9948 3.4434 1.0061 H 0 0 0 0 0 0 1.6781 5.3143 -1.7862 H 0 0 0 0 0 0 2.0511 7.7203 -2.2131 H 0 0 0 0 0 0 2.9901 9.1769 -0.4227 H 0 0 0 0 0 0 3.5442 8.2023 1.7992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03589155 > 12.059 > 5.88035e-05 > 1 > ZINC03589155-4019 $$$$ ZINC03589273 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.8070 -3.0392 9.4245 C 0 0 0 0 0 0 -9.9761 -2.4709 8.4260 O 0 0 0 0 0 0 -9.2932 -3.4488 7.6615 C 0 0 0 0 0 0 -8.4302 -2.7284 6.6197 C 0 0 0 0 0 0 -7.6434 -3.7027 5.7315 C 0 0 0 0 0 0 -6.8360 -2.9851 4.7538 N 0 0 0 0 0 0 -6.0758 -3.5873 3.8326 C 0 0 0 0 0 0 -5.9643 -4.8078 3.7487 O 0 0 0 0 0 0 -5.2867 -2.6738 2.9403 C 0 0 0 0 0 0 -5.8000 -1.4179 2.5372 C 0 0 0 0 0 0 -5.0499 -0.5879 1.6805 C 0 0 0 0 0 0 -3.7896 -1.0116 1.2199 C 0 0 0 0 0 0 -3.2726 -2.2568 1.6080 C 0 0 0 0 0 0 -4.0271 -3.0919 2.4571 C 0 0 0 0 0 0 -2.0163 -2.7022 1.1479 N 0 0 0 0 0 0 -1.0101 -2.0049 0.5958 C 0 0 0 0 0 0 0.0407 -2.6062 0.3877 O 0 0 0 0 0 0 -1.1898 -0.5714 0.3076 C 0 0 0 0 0 0 -0.0950 0.2073 0.1433 C 0 0 0 0 0 0 -0.0215 1.6281 -0.2432 C 0 0 0 0 0 0 0.9428 2.4448 0.3858 C 0 0 0 0 0 0 1.0463 3.8128 0.0656 C 0 0 0 0 0 0 0.1829 4.3783 -0.8916 C 0 0 0 0 0 0 -0.7794 3.5733 -1.5287 C 0 0 0 0 0 0 -0.8795 2.2063 -1.2065 C 0 0 0 0 0 0 -1.8342 4.2617 -2.7072 Cl 0 0 0 0 0 0 -2.8733 0.0044 0.1297 S 0 0 0 0 0 0 -11.5758 -3.6756 8.9842 H 0 0 0 0 0 0 -10.2259 -3.6311 10.1330 H 0 0 0 0 0 0 -11.3066 -2.2459 9.9807 H 0 0 0 0 0 0 -10.0094 -4.1081 7.1680 H 0 0 0 0 0 0 -8.6672 -4.0640 8.3103 H 0 0 0 0 0 0 -7.7412 -2.0576 7.1346 H 0 0 0 0 0 0 -9.0733 -2.1007 6.0013 H 0 0 0 0 0 0 -8.3285 -4.3737 5.2096 H 0 0 0 0 0 0 -6.9919 -4.3295 6.3436 H 0 0 0 0 0 0 -6.8222 -1.9784 4.7868 H 0 0 0 0 0 0 -6.7757 -1.0880 2.8639 H 0 0 0 0 0 0 -5.4443 0.3676 1.3660 H 0 0 0 0 0 0 -3.6446 -4.0598 2.7515 H 0 0 0 0 0 0 -1.7850 -3.6656 1.3279 H 0 0 0 0 0 0 0.8741 -0.2615 0.2549 H 0 0 0 0 0 0 1.6075 2.0221 1.1260 H 0 0 0 0 0 0 1.7870 4.4280 0.5552 H 0 0 0 0 0 0 0.2582 5.4266 -1.1406 H 0 0 0 0 0 0 -1.6115 1.6039 -1.7219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC03589273 > 9.0302 > 4.83045e-05 > 1 > ZINC03589273-4020 $$$$ ZINC03589298 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.4250 -1.3384 5.7692 C 0 0 0 0 0 0 -9.4068 -2.2180 5.3219 O 0 0 0 0 0 0 -8.7637 -2.8960 6.3923 C 0 0 0 0 0 0 -7.7067 -3.8330 5.8020 C 0 0 0 0 0 0 -6.8770 -3.0860 4.8703 N 0 0 0 0 0 0 -5.5820 -3.3109 4.6358 C 0 0 0 0 0 0 -4.9492 -4.2174 5.1719 O 0 0 0 0 0 0 -4.9447 -2.4270 3.6026 C 0 0 0 0 0 0 -5.3603 -1.0853 3.4268 C 0 0 0 0 0 0 -4.7384 -0.2717 2.4591 C 0 0 0 0 0 0 -3.6908 -0.7899 1.6757 C 0 0 0 0 0 0 -3.2512 -2.1095 1.8595 C 0 0 0 0 0 0 -3.8815 -2.9278 2.8191 C 0 0 0 0 0 0 -2.1970 -2.6432 1.0900 N 0 0 0 0 0 0 -1.2748 -2.0124 0.3450 C 0 0 0 0 0 0 -0.3827 -2.7010 -0.1441 O 0 0 0 0 0 0 -1.3465 -0.5502 0.1804 C 0 0 0 0 0 0 -0.2377 0.1214 -0.2088 C 0 0 0 0 0 0 -0.0903 1.5525 -0.5312 C 0 0 0 0 0 0 1.0847 2.2155 -0.1164 C 0 0 0 0 0 0 1.2703 3.5860 -0.3847 C 0 0 0 0 0 0 0.2781 4.3084 -1.0741 C 0 0 0 0 0 0 -0.8956 3.6573 -1.4965 C 0 0 0 0 0 0 -1.0773 2.2873 -1.2270 C 0 0 0 0 0 0 -2.1102 4.5379 -2.3477 Cl 0 0 0 0 0 0 -2.9425 0.2095 0.4501 S 0 0 0 0 0 0 -10.8847 -0.8438 4.9134 H 0 0 0 0 0 0 -11.2074 -1.8784 6.3042 H 0 0 0 0 0 0 -10.0209 -0.5666 6.4258 H 0 0 0 0 0 0 -9.4855 -3.4672 6.9785 H 0 0 0 0 0 0 -8.2929 -2.1739 7.0620 H 0 0 0 0 0 0 -8.1852 -4.6514 5.2628 H 0 0 0 0 0 0 -7.1122 -4.2790 6.6019 H 0 0 0 0 0 0 -7.3477 -2.3564 4.3561 H 0 0 0 0 0 0 -6.1519 -0.6673 4.0322 H 0 0 0 0 0 0 -5.0629 0.7490 2.3170 H 0 0 0 0 0 0 -3.5512 -3.9467 2.9690 H 0 0 0 0 0 0 -2.0392 -3.6347 1.1669 H 0 0 0 0 0 0 0.6674 -0.4520 -0.3613 H 0 0 0 0 0 0 1.8507 1.6717 0.4184 H 0 0 0 0 0 0 2.1729 4.0828 -0.0602 H 0 0 0 0 0 0 0.4157 5.3593 -1.2821 H 0 0 0 0 0 0 -1.9764 1.8041 -1.5773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC03589298 > -0.195177 > 9.37649e-05 > 1 > ZINC03589298-4021 $$$$ ZINC03589423 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.5159 -1.9755 8.2932 C 0 0 0 0 0 0 -7.6028 -2.1001 6.8813 O 0 0 0 0 0 0 -8.7120 -2.8127 6.4277 C 0 0 0 0 0 0 -8.2007 -3.8286 5.4028 C 0 0 0 0 0 0 -7.5340 -3.1233 4.3237 N 0 0 0 0 0 0 -7.0042 -3.7059 3.2486 C 0 0 0 0 0 0 -6.9874 -4.9242 3.0871 O 0 0 0 0 0 0 -6.3478 -2.7824 2.2635 C 0 0 0 0 0 0 -6.8362 -1.4711 2.0502 C 0 0 0 0 0 0 -6.2179 -0.6297 1.1041 C 0 0 0 0 0 0 -5.1152 -1.0968 0.3654 C 0 0 0 0 0 0 -4.6249 -2.3963 0.5645 C 0 0 0 0 0 0 -5.2494 -3.2419 1.5038 C 0 0 0 0 0 0 -3.5272 -2.8846 -0.1737 N 0 0 0 0 0 0 -2.6063 -2.2133 -0.8841 C 0 0 0 0 0 0 -1.6692 -2.8619 -1.3428 O 0 0 0 0 0 0 -2.7325 -0.7544 -1.0456 C 0 0 0 0 0 0 -1.6391 -0.0353 -1.3909 C 0 0 0 0 0 0 -1.5391 1.4022 -1.7025 C 0 0 0 0 0 0 -0.4072 2.1101 -1.2441 C 0 0 0 0 0 0 -0.2681 3.4884 -1.5003 C 0 0 0 0 0 0 -1.2641 4.1737 -2.2211 C 0 0 0 0 0 0 -2.3950 3.4780 -2.6871 C 0 0 0 0 0 0 -2.5303 2.1004 -2.4295 C 0 0 0 0 0 0 -3.6136 4.3136 -3.5770 Cl 0 0 0 0 0 0 -4.3682 -0.0641 -0.8333 S 0 0 0 0 0 0 -9.6078 -1.9814 5.7616 O 0 0 0 0 0 0 -10.2655 -1.0337 6.5866 C 0 0 0 0 0 0 -6.6404 -1.3804 8.5530 H 0 0 0 0 0 0 -8.3925 -1.4821 8.7135 H 0 0 0 0 0 0 -7.4064 -2.9528 8.7654 H 0 0 0 0 0 0 -9.2283 -3.3385 7.2363 H 0 0 0 0 0 0 -9.0424 -4.4075 5.0189 H 0 0 0 0 0 0 -7.5095 -4.5170 5.8914 H 0 0 0 0 0 0 -7.4764 -2.1223 4.4329 H 0 0 0 0 0 0 -7.6943 -1.1059 2.5966 H 0 0 0 0 0 0 -6.5951 0.3687 0.9367 H 0 0 0 0 0 0 -4.8888 -4.2499 1.6564 H 0 0 0 0 0 0 -3.3376 -3.8707 -0.1004 H 0 0 0 0 0 0 -0.7061 -0.5702 -1.5119 H 0 0 0 0 0 0 0.3612 1.5948 -0.6851 H 0 0 0 0 0 0 0.6018 4.0196 -1.1424 H 0 0 0 0 0 0 -1.1622 5.2304 -2.4201 H 0 0 0 0 0 0 -3.3962 1.5831 -2.8132 H 0 0 0 0 0 0 -9.5621 -0.3058 6.9920 H 0 0 0 0 0 0 -11.0002 -0.4867 5.9958 H 0 0 0 0 0 0 -10.7913 -1.5163 7.4114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03589423 > -9.38522 > 9.02596e-05 > 1 > ZINC03589423-4022 $$$$ ZINC03589460 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.8860 -3.6724 7.3155 C 0 0 0 0 0 0 -8.9993 -5.2353 7.4190 C 0 0 0 0 0 0 -8.7207 -3.0250 6.3346 C 0 0 0 0 0 0 -7.2445 -2.7041 6.6784 C 0 0 0 0 0 0 -6.5611 -2.0219 5.5839 N 0 0 0 0 0 0 -6.2523 -2.6174 4.4244 C 0 0 0 0 0 0 -6.5757 -3.7790 4.1878 O 0 0 0 0 0 0 -5.4311 -1.8147 3.4599 C 0 0 0 0 0 0 -5.5721 -0.4092 3.3670 C 0 0 0 0 0 0 -4.8055 0.3190 2.4356 C 0 0 0 0 0 0 -3.9017 -0.3522 1.5917 C 0 0 0 0 0 0 -3.7565 -1.7451 1.6706 C 0 0 0 0 0 0 -4.5302 -2.4763 2.5956 C 0 0 0 0 0 0 -2.8624 -2.4349 0.8266 N 0 0 0 0 0 0 -1.8396 -1.9663 0.0931 C 0 0 0 0 0 0 -1.1270 -2.7982 -0.4611 O 0 0 0 0 0 0 -1.5969 -0.5150 0.0207 C 0 0 0 0 0 0 -0.3822 -0.0723 -0.3806 C 0 0 0 0 0 0 0.0637 1.3123 -0.6225 C 0 0 0 0 0 0 1.3734 1.6716 -0.2373 C 0 0 0 0 0 0 1.8454 2.9850 -0.4299 C 0 0 0 0 0 0 1.0079 3.9554 -1.0116 C 0 0 0 0 0 0 -0.2980 3.6082 -1.4038 C 0 0 0 0 0 0 -0.7653 2.2940 -1.2120 C 0 0 0 0 0 0 -1.3272 4.7923 -2.1203 Cl 0 0 0 0 0 0 -2.9785 0.5507 0.4130 S 0 0 0 0 0 0 -11.2700 -4.0688 6.3734 H 0 0 0 0 0 0 -11.3741 -4.2108 8.1298 H 0 0 0 0 0 0 -11.1919 -2.6274 7.3907 H 0 0 0 0 0 0 -7.9287 -5.3495 7.5900 H 0 0 0 0 0 0 -9.5078 -5.7745 8.2202 H 0 0 0 0 0 0 -9.2407 -5.7334 6.4777 H 0 0 0 0 0 0 -9.2411 -2.0770 6.1845 H 0 0 0 0 0 0 -8.8090 -3.5643 5.3897 H 0 0 0 0 0 0 -6.6806 -3.6099 6.9081 H 0 0 0 0 0 0 -7.1872 -2.0707 7.5646 H 0 0 0 0 0 0 -6.1910 -1.0932 5.7326 H 0 0 0 0 0 0 -6.2750 0.1251 3.9888 H 0 0 0 0 0 0 -4.9159 1.3913 2.3560 H 0 0 0 0 0 0 -4.4326 -3.5519 2.6516 H 0 0 0 0 0 0 -2.9222 -3.4400 0.8199 H 0 0 0 0 0 0 0.3705 -0.8146 -0.6129 H 0 0 0 0 0 0 2.0248 0.9366 0.2141 H 0 0 0 0 0 0 2.8497 3.2482 -0.1311 H 0 0 0 0 0 0 1.3655 4.9637 -1.1615 H 0 0 0 0 0 0 -1.7623 2.0463 -1.5417 H 0 0 0 0 0 0 -9.4105 -3.8076 7.3950 N 0 3 0 0 0 0 -9.1407 -3.4061 8.2833 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03589460 > 31.6578 > 5.80876e-05 > 1 > ZINC03589460-4023 $$$$ ZINC03589623 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.5459 2.6491 1.7682 C 0 0 0 0 0 0 -8.4590 1.7407 1.7051 O 0 0 0 0 0 0 -8.2809 1.0199 2.9166 C 0 0 0 0 0 0 -7.1063 0.0550 2.7341 C 0 0 0 0 0 0 -5.9680 0.7878 2.2033 N 0 0 0 0 0 0 -4.6861 0.5246 2.4692 C 0 0 0 0 0 0 -4.3257 -0.4101 3.1804 O 0 0 0 0 0 0 -3.6841 1.4028 1.7765 C 0 0 0 0 0 0 -3.9716 2.7583 1.4865 C 0 0 0 0 0 0 -3.0105 3.5657 0.8465 C 0 0 0 0 0 0 -1.7553 3.0271 0.5085 C 0 0 0 0 0 0 -1.4477 1.6929 0.8166 C 0 0 0 0 0 0 -2.4138 0.8812 1.4452 C 0 0 0 0 0 0 -0.1915 1.1389 0.4935 N 0 0 0 0 0 0 0.9582 1.7549 0.1733 C 0 0 0 0 0 0 1.9530 1.0496 0.0263 O 0 0 0 0 0 0 0.9833 3.2217 0.0480 C 0 0 0 0 0 0 2.1636 3.8730 0.1588 C 0 0 0 0 0 0 2.4348 5.3110 -0.0327 C 0 0 0 0 0 0 1.8794 6.0249 -1.1194 C 0 0 0 0 0 0 2.1434 7.3973 -1.2921 C 0 0 0 0 0 0 2.9704 8.0742 -0.3773 C 0 0 0 0 0 0 3.5324 7.3737 0.7061 C 0 0 0 0 0 0 3.2695 6.0006 0.8805 C 0 0 0 0 0 0 3.9770 5.1882 2.2331 Cl 0 0 0 0 0 0 -0.5740 4.0189 -0.3181 S 0 0 0 0 0 0 -10.4860 2.1286 1.9563 H 0 0 0 0 0 0 -9.3949 3.3931 2.5516 H 0 0 0 0 0 0 -9.6392 3.1762 0.8185 H 0 0 0 0 0 0 -9.1849 0.4652 3.1738 H 0 0 0 0 0 0 -8.0744 1.7115 3.7354 H 0 0 0 0 0 0 -7.3709 -0.7344 2.0298 H 0 0 0 0 0 0 -6.8671 -0.4280 3.6836 H 0 0 0 0 0 0 -6.1913 1.5408 1.5699 H 0 0 0 0 0 0 -4.9243 3.1916 1.7554 H 0 0 0 0 0 0 -3.2338 4.5971 0.6154 H 0 0 0 0 0 0 -2.1877 -0.1485 1.6867 H 0 0 0 0 0 0 -0.0968 0.1417 0.5956 H 0 0 0 0 0 0 3.0484 3.2837 0.3616 H 0 0 0 0 0 0 1.2559 5.5162 -1.8396 H 0 0 0 0 0 0 1.7132 7.9280 -2.1293 H 0 0 0 0 0 0 3.1757 9.1270 -0.5068 H 0 0 0 0 0 0 4.1685 7.8891 1.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC03589623 > 2.94388 > 6.82742e-05 > 1 > ZINC03589623-4024 $$$$ ZINC03593047 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.0786 8.1999 -0.5375 C 0 0 0 0 0 0 4.7857 8.9212 -0.1092 C 0 0 1 0 0 0 3.5383 8.1858 -0.6078 C 0 0 0 0 0 0 3.2491 8.0145 -1.7935 O 0 0 0 0 0 0 2.8326 7.7732 0.4455 N 0 0 0 0 0 0 3.4003 8.1599 1.5919 C 0 0 0 0 0 0 2.9429 8.0083 2.7209 O 0 0 0 0 0 0 4.5654 8.7473 1.3157 N 0 0 0 0 0 0 1.5214 7.1304 0.3534 C 0 0 0 0 0 0 1.6570 5.6044 0.3461 C 0 0 0 0 0 0 2.7622 5.0819 0.4915 O 0 0 0 0 0 0 0.5128 4.9249 0.1597 N 0 0 0 0 0 0 0.2983 3.5191 0.1096 C 0 0 0 0 0 0 1.1929 2.5677 0.6571 C 0 0 0 0 0 0 0.8991 1.1924 0.5849 C 0 0 0 0 0 0 -0.2900 0.7507 -0.0253 C 0 0 0 0 0 0 -1.1926 1.6910 -0.5630 C 0 0 0 0 0 0 -0.8976 3.0664 -0.4890 C 0 0 0 0 0 0 -2.7051 1.1895 -1.3319 S 0 0 0 0 0 0 -2.7268 -0.6217 -1.4291 C 0 0 0 0 0 0 4.7672 10.3954 -0.5522 C 0 0 0 0 0 0 4.9012 10.7211 -1.9230 C 0 0 0 0 0 0 4.8969 12.0621 -2.3516 C 0 0 0 0 0 0 4.7625 13.1008 -1.4129 C 0 0 0 0 0 0 4.6321 12.7950 -0.0462 C 0 0 0 0 0 0 4.6356 11.4534 0.3826 C 0 0 0 0 0 0 6.2012 8.2061 -1.6209 H 0 0 0 0 0 0 6.9577 8.6763 -0.1037 H 0 0 0 0 0 0 6.0764 7.1547 -0.2238 H 0 0 0 0 0 0 5.1761 9.1183 2.0237 H 0 0 0 0 0 0 1.0046 7.4519 -0.5524 H 0 0 0 0 0 0 0.8922 7.4274 1.1941 H 0 0 0 0 0 0 -0.2989 5.4933 -0.0198 H 0 0 0 0 0 0 2.1082 2.8686 1.1452 H 0 0 0 0 0 0 1.5898 0.4751 1.0034 H 0 0 0 0 0 0 -0.4933 -0.3076 -0.0659 H 0 0 0 0 0 0 -1.6018 3.7706 -0.9068 H 0 0 0 0 0 0 -1.8657 -0.9865 -1.9895 H 0 0 0 0 0 0 -2.7145 -1.0613 -0.4317 H 0 0 0 0 0 0 -3.6315 -0.9557 -1.9371 H 0 0 0 0 0 0 4.9974 9.9375 -2.6616 H 0 0 0 0 0 0 4.9947 12.2925 -3.4027 H 0 0 0 0 0 0 4.7587 14.1302 -1.7412 H 0 0 0 0 0 0 4.5289 13.5922 0.6759 H 0 0 0 0 0 0 4.5334 11.2601 1.4398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593047 > 2_R_8_3_21_1 > -28.5651 > 0.000122793 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03593047-4025 $$$$ ZINC03593050 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8459 10.1996 1.1537 C 0 0 0 0 0 0 -4.7399 8.8171 0.4792 C 0 0 2 0 0 0 -3.3924 8.1481 0.7589 C 0 0 0 0 0 0 -2.9239 7.9535 1.8826 O 0 0 0 0 0 0 -2.7981 7.8739 -0.4026 N 0 0 0 0 0 0 -3.4834 8.3913 -1.4281 C 0 0 0 0 0 0 -3.1448 8.3943 -2.6077 O 0 0 0 0 0 0 -4.5855 8.9761 -0.9556 N 0 0 0 0 0 0 -1.4606 7.2916 -0.5168 C 0 0 0 0 0 0 -1.5450 5.7651 -0.5963 C 0 0 0 0 0 0 -2.5746 5.2286 -1.0019 O 0 0 0 0 0 0 -0.4521 5.0979 -0.1898 N 0 0 0 0 0 0 -0.2289 3.6939 -0.1551 C 0 0 0 0 0 0 0.7453 3.2133 0.7459 C 0 0 0 0 0 0 1.0347 1.8371 0.8172 C 0 0 0 0 0 0 0.3589 0.9281 -0.0184 C 0 0 0 0 0 0 -0.6079 1.3976 -0.9308 C 0 0 0 0 0 0 -0.8952 2.7750 -1.0029 C 0 0 0 0 0 0 -1.4615 0.2868 -2.0097 S 0 0 0 0 0 0 -1.3844 -1.3703 -1.2771 C 0 0 0 0 0 0 -5.8978 7.8848 0.8749 C 0 0 0 0 0 0 -6.1367 7.5998 2.2405 C 0 0 0 0 0 0 -7.1946 6.7554 2.6279 C 0 0 0 0 0 0 -8.0320 6.1834 1.6533 C 0 0 0 0 0 0 -7.8078 6.4564 0.2918 C 0 0 0 0 0 0 -6.7500 7.3014 -0.0960 C 0 0 0 0 0 0 -4.0191 10.8509 0.8678 H 0 0 0 0 0 0 -5.7747 10.6997 0.8790 H 0 0 0 0 0 0 -4.8261 10.1186 2.2409 H 0 0 0 0 0 0 -5.2650 9.4269 -1.5448 H 0 0 0 0 0 0 -0.8444 7.5904 0.3327 H 0 0 0 0 0 0 -0.9544 7.6576 -1.4116 H 0 0 0 0 0 0 0.2788 5.6665 0.2052 H 0 0 0 0 0 0 1.2746 3.8939 1.3972 H 0 0 0 0 0 0 1.7783 1.4773 1.5131 H 0 0 0 0 0 0 0.5992 -0.1216 0.0431 H 0 0 0 0 0 0 -1.6292 3.1074 -1.7221 H 0 0 0 0 0 0 -0.3640 -1.7524 -1.2890 H 0 0 0 0 0 0 -1.7448 -1.3500 -0.2484 H 0 0 0 0 0 0 -2.0104 -2.0571 -1.8468 H 0 0 0 0 0 0 -5.4974 8.0191 3.0045 H 0 0 0 0 0 0 -7.3596 6.5423 3.6742 H 0 0 0 0 0 0 -8.8414 5.5317 1.9491 H 0 0 0 0 0 0 -8.4459 6.0125 -0.4587 H 0 0 0 0 0 0 -6.6056 7.4810 -1.1508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593050 > 2_S_8_3_21_1 > -27.2577 > 6.47353e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03593050-4026 $$$$ ZINC03593285 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2352 7.9807 0.7931 C 0 0 0 0 0 0 -5.0247 8.7937 0.2942 C 0 0 1 0 0 0 -3.7017 8.1655 0.7421 C 0 0 0 0 0 0 -3.3377 8.0568 1.9144 O 0 0 0 0 0 0 -3.0229 7.7769 -0.3375 N 0 0 0 0 0 0 -3.6730 8.0950 -1.4610 C 0 0 0 0 0 0 -3.2640 7.9454 -2.6083 O 0 0 0 0 0 0 -4.8586 8.6136 -1.1373 N 0 0 0 0 0 0 -1.6692 7.2224 -0.3017 C 0 0 0 0 0 0 -1.7057 5.6910 -0.2685 C 0 0 0 0 0 0 -2.7851 5.0994 -0.2753 O 0 0 0 0 0 0 -0.5074 5.0860 -0.2124 N 0 0 0 0 0 0 -0.2066 3.6961 -0.1820 C 0 0 0 0 0 0 1.0536 3.3183 0.3254 C 0 0 0 0 0 0 1.4264 1.9623 0.3654 C 0 0 0 0 0 0 0.5481 0.9710 -0.1107 C 0 0 0 0 0 0 -0.7164 1.3308 -0.6380 C 0 0 0 0 0 0 -1.0789 2.6930 -0.6709 C 0 0 0 0 0 0 -1.6322 0.4290 -1.1352 O 0 0 0 0 0 0 -1.3067 -0.9522 -1.0930 C 0 0 0 0 0 0 -5.1025 10.2714 0.7177 C 0 0 0 0 0 0 -5.2026 10.6092 2.0888 C 0 0 0 0 0 0 -5.2851 11.9542 2.4979 C 0 0 0 0 0 0 -5.2731 12.9834 1.5388 C 0 0 0 0 0 0 -5.1778 12.6647 0.1726 C 0 0 0 0 0 0 -5.0944 11.3202 -0.2361 C 0 0 0 0 0 0 -5.1615 14.0520 -1.1281 Br 0 0 0 0 0 0 -6.3072 7.9937 1.8810 H 0 0 0 0 0 0 -7.1690 8.3784 0.3959 H 0 0 0 0 0 0 -6.1647 6.9338 0.4927 H 0 0 0 0 0 0 -5.5322 8.9128 -1.8224 H 0 0 0 0 0 0 -1.1312 7.5883 0.5743 H 0 0 0 0 0 0 -1.1024 7.5475 -1.1757 H 0 0 0 0 0 0 0.2837 5.7030 -0.1307 H 0 0 0 0 0 0 1.7434 4.0622 0.6968 H 0 0 0 0 0 0 2.3903 1.6799 0.7625 H 0 0 0 0 0 0 0.8694 -0.0581 -0.0646 H 0 0 0 0 0 0 -2.0415 2.9468 -1.0892 H 0 0 0 0 0 0 -0.4202 -1.1711 -1.6895 H 0 0 0 0 0 0 -1.1485 -1.2934 -0.0691 H 0 0 0 0 0 0 -2.1333 -1.5287 -1.5080 H 0 0 0 0 0 0 -5.2051 9.8329 2.8419 H 0 0 0 0 0 0 -5.3556 12.1959 3.5487 H 0 0 0 0 0 0 -5.3359 14.0166 1.8474 H 0 0 0 0 0 0 -5.0229 11.1206 -1.2944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593285 > 2_R_8_3_21_1 > -27.9842 > 0.000116685 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03593285-4027 $$$$ ZINC03593287 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.8977 8.0043 1.7359 C 0 0 0 0 0 0 4.7187 8.8326 1.1885 C 0 0 2 0 0 0 3.3795 8.1276 1.4210 C 0 0 0 0 0 0 2.8958 7.8876 2.5284 O 0 0 0 0 0 0 2.8347 7.8375 0.2395 N 0 0 0 0 0 0 3.5894 8.2886 -0.7672 C 0 0 0 0 0 0 3.3105 8.2562 -1.9618 O 0 0 0 0 0 0 4.7153 8.7966 -0.2632 N 0 0 0 0 0 0 1.5051 7.2498 0.0728 C 0 0 0 0 0 0 1.5891 5.7217 0.0010 C 0 0 0 0 0 0 2.6859 5.1678 -0.0715 O 0 0 0 0 0 0 0.4122 5.0751 0.0417 N 0 0 0 0 0 0 0.1578 3.6769 -0.0161 C 0 0 0 0 0 0 -1.0705 3.2205 0.5046 C 0 0 0 0 0 0 -1.3968 1.8527 0.4603 C 0 0 0 0 0 0 -0.5040 0.9288 -0.1141 C 0 0 0 0 0 0 0.7284 1.3690 -0.6561 C 0 0 0 0 0 0 1.0447 2.7421 -0.6039 C 0 0 0 0 0 0 1.6550 0.5371 -1.2465 O 0 0 0 0 0 0 1.3792 -0.8550 -1.2871 C 0 0 0 0 0 0 4.6927 10.2603 1.7628 C 0 0 0 0 0 0 4.7305 11.4033 0.9244 C 0 0 0 0 0 0 4.7160 12.6995 1.4759 C 0 0 0 0 0 0 4.6666 12.8730 2.8713 C 0 0 0 0 0 0 4.6311 11.7492 3.7153 C 0 0 0 0 0 0 4.6454 10.4544 3.1643 C 0 0 0 0 0 0 4.5641 11.9794 5.6019 Br 0 0 0 0 0 0 6.8534 8.4670 1.4899 H 0 0 0 0 0 0 5.8495 7.9029 2.8205 H 0 0 0 0 0 0 5.9014 6.9938 1.3236 H 0 0 0 0 0 0 5.4468 9.1844 -0.8347 H 0 0 0 0 0 0 1.0341 7.6210 -0.8388 H 0 0 0 0 0 0 0.8568 7.5408 0.9010 H 0 0 0 0 0 0 -0.3954 5.6576 0.1893 H 0 0 0 0 0 0 -1.7703 3.9118 0.9511 H 0 0 0 0 0 0 -2.3361 1.5094 0.8685 H 0 0 0 0 0 0 -0.7895 -0.1117 -0.1305 H 0 0 0 0 0 0 1.9829 3.0588 -1.0344 H 0 0 0 0 0 0 1.2698 -1.2692 -0.2839 H 0 0 0 0 0 0 0.4798 -1.0662 -1.8669 H 0 0 0 0 0 0 2.2097 -1.3717 -1.7678 H 0 0 0 0 0 0 4.7690 11.3107 -0.1511 H 0 0 0 0 0 0 4.7434 13.5635 0.8275 H 0 0 0 0 0 0 4.6555 13.8655 3.2976 H 0 0 0 0 0 0 4.6085 9.6065 3.8334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593287 > 2_S_8_3_21_1 > -27.8411 > 7.74067e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03593287-4028 $$$$ ZINC03593294 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.3279 10.8309 -0.1023 C 0 0 0 0 0 0 7.7412 10.3972 1.2254 C 0 0 0 0 0 0 8.0416 11.1105 2.4009 C 0 0 0 0 0 0 7.4927 10.7069 3.6320 C 0 0 0 0 0 0 6.6331 9.5826 3.7029 C 0 0 0 0 0 0 6.3310 8.8686 2.5211 C 0 0 0 0 0 0 6.8860 9.2796 1.2850 C 0 0 0 0 0 0 5.4612 7.7574 2.6831 N 0 0 0 0 0 0 4.9824 6.8802 1.7880 C 0 0 0 0 0 0 5.2375 6.8935 0.5835 O 0 0 0 0 0 0 4.0556 5.8039 2.3623 C 0 0 0 0 0 0 3.5573 4.9223 1.3059 N 0 0 0 0 0 0 2.3940 5.0910 0.6769 C 0 0 0 0 0 0 1.6091 6.0290 0.8249 O 0 0 0 0 0 0 2.1678 3.9083 -0.2690 C 0 0 2 0 0 0 3.4040 3.1958 0.0001 N 0 0 0 0 0 0 4.1341 3.7677 0.9589 C 0 0 0 0 0 0 5.1619 3.2922 1.4318 O 0 0 0 0 0 0 2.1277 4.3606 -1.7420 C 0 0 0 0 0 0 0.9093 3.1185 0.1329 C 0 0 0 0 0 0 0.9885 1.8014 0.6523 C 0 0 0 0 0 0 -0.1795 1.0960 1.0028 C 0 0 0 0 0 0 -1.4424 1.6938 0.8370 C 0 0 0 0 0 0 -1.5367 2.9983 0.3212 C 0 0 0 0 0 0 -0.3699 3.7030 -0.0285 C 0 0 0 0 0 0 -3.2418 3.8097 0.0951 Br 0 0 0 0 0 0 6.0570 9.1269 4.8736 O 0 0 0 0 0 0 6.3381 9.8279 6.0765 C 0 0 0 0 0 0 7.6220 11.4688 -0.6347 H 0 0 0 0 0 0 9.2553 11.3865 0.0393 H 0 0 0 0 0 0 8.5473 9.9654 -0.7286 H 0 0 0 0 0 0 8.6940 11.9711 2.3642 H 0 0 0 0 0 0 7.7485 11.2805 4.5090 H 0 0 0 0 0 0 6.6700 8.7539 0.3681 H 0 0 0 0 0 0 5.1681 7.6276 3.6396 H 0 0 0 0 0 0 3.2245 6.2858 2.8800 H 0 0 0 0 0 0 4.5998 5.2286 3.1132 H 0 0 0 0 0 0 3.6505 2.3202 -0.4294 H 0 0 0 0 0 0 1.2754 5.0111 -1.9404 H 0 0 0 0 0 0 3.0237 4.9221 -2.0119 H 0 0 0 0 0 0 2.0549 3.5067 -2.4155 H 0 0 0 0 0 0 1.9394 1.3091 0.7941 H 0 0 0 0 0 0 -0.1074 0.0935 1.3996 H 0 0 0 0 0 0 -2.3400 1.1559 1.1046 H 0 0 0 0 0 0 -0.4678 4.7078 -0.4142 H 0 0 0 0 0 0 5.8121 9.3503 6.9030 H 0 0 0 0 0 0 7.4035 9.8087 6.3098 H 0 0 0 0 0 0 5.9971 10.8629 6.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03593294 > 15_S_16_13_20_19 > -38.5291 > 0.000131901 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03593294-4029 $$$$ ZINC03593296 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0335 1.3409 0.4932 C 0 0 0 0 0 0 -0.0103 1.5927 1.5620 C 0 0 0 0 0 0 0.3703 1.7147 2.9114 C 0 0 0 0 0 0 -0.6024 1.9442 3.9019 C 0 0 0 0 0 0 -1.9718 2.0546 3.5543 C 0 0 0 0 0 0 -2.3521 1.9319 2.1986 C 0 0 0 0 0 0 -1.3691 1.6987 1.2065 C 0 0 0 0 0 0 -3.7436 2.0526 1.9399 N 0 0 0 0 0 0 -4.4259 2.0261 0.7849 C 0 0 0 0 0 0 -3.9196 1.8839 -0.3279 O 0 0 0 0 0 0 -5.9425 2.1940 0.9194 C 0 0 0 0 0 0 -6.5965 2.1042 -0.3870 N 0 0 0 0 0 0 -6.9337 3.1578 -1.1314 C 0 0 0 0 0 0 -6.7606 4.3445 -0.8479 O 0 0 0 0 0 0 -7.6495 2.6625 -2.3905 C 0 0 1 0 0 0 -7.7617 1.2643 -2.0158 N 0 0 0 0 0 0 -7.1127 0.9765 -0.8861 C 0 0 0 0 0 0 -7.0570 -0.1396 -0.3788 O 0 0 0 0 0 0 -9.0519 3.2854 -2.5368 C 0 0 0 0 0 0 -6.7793 2.8965 -3.6370 C 0 0 0 0 0 0 -6.5008 4.2166 -4.0655 C 0 0 0 0 0 0 -5.7129 4.4539 -5.2083 C 0 0 0 0 0 0 -5.1955 3.3715 -5.9432 C 0 0 0 0 0 0 -5.4659 2.0542 -5.5326 C 0 0 0 0 0 0 -6.2520 1.8171 -4.3892 C 0 0 0 0 0 0 -4.7739 0.5881 -6.5272 Br 0 0 0 0 0 0 -2.9826 2.2778 4.4700 O 0 0 0 0 0 0 -2.6298 2.4082 5.8397 C 0 0 0 0 0 0 1.1103 0.2731 0.2870 H 0 0 0 0 0 0 2.0132 1.7029 0.8061 H 0 0 0 0 0 0 0.7676 1.8504 -0.4337 H 0 0 0 0 0 0 1.4100 1.6314 3.1936 H 0 0 0 0 0 0 -0.2686 2.0310 4.9239 H 0 0 0 0 0 0 -1.6328 1.5952 0.1655 H 0 0 0 0 0 0 -4.2863 2.1892 2.7791 H 0 0 0 0 0 0 -6.3289 1.4269 1.5926 H 0 0 0 0 0 0 -6.1533 3.1560 1.3894 H 0 0 0 0 0 0 -8.2328 0.5696 -2.5708 H 0 0 0 0 0 0 -9.6584 3.1245 -1.6446 H 0 0 0 0 0 0 -8.9964 4.3631 -2.6943 H 0 0 0 0 0 0 -9.5862 2.8569 -3.3848 H 0 0 0 0 0 0 -6.8814 5.0617 -3.5081 H 0 0 0 0 0 0 -5.5022 5.4671 -5.5185 H 0 0 0 0 0 0 -4.5896 3.5480 -6.8197 H 0 0 0 0 0 0 -6.4319 0.7913 -4.1061 H 0 0 0 0 0 0 -1.9636 3.2568 6.0010 H 0 0 0 0 0 0 -3.5304 2.5809 6.4287 H 0 0 0 0 0 0 -2.1583 1.5002 6.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03593296 > 15_R_16_13_20_19 > -38.5213 > 4.56561e-05 > 1 > 15_R_16_13_20_19 > 15_R_16_13_20_19 > ZINC03593296-4030 $$$$ ZINC03593323 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.7421 1.6222 7.7228 C 0 0 0 0 0 0 6.3017 0.2213 8.1910 C 0 0 2 0 0 0 5.9130 -0.6710 7.0088 C 0 0 0 0 0 0 6.6880 -1.0414 6.1258 O 0 0 0 0 0 0 4.6200 -0.9800 7.1099 N 0 0 0 0 0 0 4.0830 -0.4646 8.2198 C 0 0 0 0 0 0 2.9418 -0.6492 8.6320 O 0 0 0 0 0 0 4.9974 0.2945 8.8253 N 0 0 0 0 0 0 3.9217 -1.9000 6.2114 C 0 0 0 0 0 0 3.2260 -1.1374 5.0791 C 0 0 0 0 0 0 3.3280 0.0873 5.0071 O 0 0 0 0 0 0 2.5153 -1.8938 4.2257 N 0 0 0 0 0 0 1.7710 -1.4982 3.0808 C 0 0 0 0 0 0 1.9884 -0.2872 2.3828 C 0 0 0 0 0 0 1.2228 0.0220 1.2426 C 0 0 0 0 0 0 0.2356 -0.8634 0.7699 C 0 0 0 0 0 0 0.0268 -2.0810 1.4620 C 0 0 0 0 0 0 0.7917 -2.3935 2.6027 C 0 0 0 0 0 0 -0.4641 -0.4772 -0.3519 O 0 0 0 0 0 0 -1.4769 -1.3432 -0.8420 C 0 0 0 0 0 0 7.3672 -0.4625 9.0663 C 0 0 0 0 0 0 7.0814 -0.9025 10.3837 C 0 0 0 0 0 0 8.0778 -1.5161 11.1681 C 0 0 0 0 0 0 9.3735 -1.6964 10.6501 C 0 0 0 0 0 0 9.6723 -1.2631 9.3464 C 0 0 0 0 0 0 8.6770 -0.6503 8.5628 C 0 0 0 0 0 0 11.4225 -1.5047 8.6425 Br 0 0 0 0 0 0 6.9324 2.2803 8.5705 H 0 0 0 0 0 0 7.6544 1.5792 7.1271 H 0 0 0 0 0 0 5.9797 2.0933 7.1001 H 0 0 0 0 0 0 4.8166 0.7994 9.6766 H 0 0 0 0 0 0 3.1801 -2.4791 6.7641 H 0 0 0 0 0 0 4.6219 -2.6177 5.7808 H 0 0 0 0 0 0 2.4663 -2.8723 4.4568 H 0 0 0 0 0 0 2.7422 0.4190 2.6966 H 0 0 0 0 0 0 1.3970 0.9517 0.7212 H 0 0 0 0 0 0 -0.7151 -2.7939 1.1375 H 0 0 0 0 0 0 0.6097 -3.3291 3.1104 H 0 0 0 0 0 0 -2.2615 -1.4990 -0.1004 H 0 0 0 0 0 0 -1.9392 -0.8942 -1.7210 H 0 0 0 0 0 0 -1.0654 -2.3076 -1.1427 H 0 0 0 0 0 0 6.0992 -0.7814 10.8164 H 0 0 0 0 0 0 7.8486 -1.8492 12.1702 H 0 0 0 0 0 0 10.1400 -2.1663 11.2487 H 0 0 0 0 0 0 8.9287 -0.3339 7.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593323 > 2_S_8_3_21_1 > -33.4006 > 0.000132549 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03593323-4031 $$$$ ZINC03593335 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.2501 0.4451 1.4985 C 0 0 0 0 0 0 2.7466 0.3754 1.2259 C 0 0 0 0 0 0 2.2890 1.6846 0.9203 O 0 0 0 0 0 0 0.9495 1.8619 0.6299 C 0 0 0 0 0 0 -0.0052 0.8141 0.6293 C 0 0 0 0 0 0 -1.3534 1.0775 0.3232 C 0 0 0 0 0 0 -1.7625 2.3869 0.0157 C 0 0 0 0 0 0 -0.8247 3.4354 0.0131 C 0 0 0 0 0 0 0.5335 3.1766 0.3189 C 0 0 0 0 0 0 1.5550 4.1628 0.3442 N 0 0 0 0 0 0 1.5111 5.4772 0.0792 C 0 0 0 0 0 0 0.4989 6.0934 -0.2547 O 0 0 0 0 0 0 2.8466 6.2149 0.2177 C 0 0 0 0 0 0 2.7056 7.6268 -0.1403 N 0 0 0 0 0 0 2.9577 8.1203 -1.3528 C 0 0 0 0 0 0 3.2674 7.4769 -2.3567 O 0 0 0 0 0 0 2.8154 9.6441 -1.3055 C 0 0 2 0 0 0 2.4367 9.7678 0.0908 N 0 0 0 0 0 0 2.4585 8.6023 0.7393 C 0 0 0 0 0 0 2.2812 8.4710 1.9466 O 0 0 0 0 0 0 1.6680 10.1345 -2.2105 C 0 0 0 0 0 0 4.1531 10.3296 -1.6370 C 0 0 0 0 0 0 4.8819 11.0561 -0.6613 C 0 0 0 0 0 0 6.0989 11.6832 -0.9934 C 0 0 0 0 0 0 6.6037 11.5968 -2.3038 C 0 0 0 0 0 0 5.8910 10.8818 -3.2824 C 0 0 0 0 0 0 4.6756 10.2551 -2.9506 C 0 0 0 0 0 0 6.5699 10.7629 -5.0550 Br 0 0 0 0 0 0 4.7880 0.8206 0.6278 H 0 0 0 0 0 0 4.4648 1.1067 2.3379 H 0 0 0 0 0 0 4.6487 -0.5407 1.7387 H 0 0 0 0 0 0 2.2319 -0.0129 2.1062 H 0 0 0 0 0 0 2.5564 -0.3002 0.3904 H 0 0 0 0 0 0 0.2696 -0.2031 0.8606 H 0 0 0 0 0 0 -2.0753 0.2735 0.3246 H 0 0 0 0 0 0 -2.7972 2.5914 -0.2190 H 0 0 0 0 0 0 -1.1760 4.4269 -0.2265 H 0 0 0 0 0 0 2.4556 3.7855 0.5983 H 0 0 0 0 0 0 3.2035 6.1160 1.2442 H 0 0 0 0 0 0 3.5903 5.7330 -0.4192 H 0 0 0 0 0 0 2.2551 10.6463 0.5460 H 0 0 0 0 0 0 1.5138 11.2083 -2.1059 H 0 0 0 0 0 0 1.8698 9.9309 -3.2625 H 0 0 0 0 0 0 0.7273 9.6377 -1.9670 H 0 0 0 0 0 0 4.5269 11.1449 0.3549 H 0 0 0 0 0 0 6.6470 12.2326 -0.2414 H 0 0 0 0 0 0 7.5364 12.0765 -2.5619 H 0 0 0 0 0 0 4.1510 9.7036 -3.7178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03593335 > 17_S_18_15_22_21 > -40.1274 > 0.000169584 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03593335-4032 $$$$ ZINC03593337 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7064 3.3276 -0.5337 C 0 0 0 0 0 0 0.1740 2.3793 0.2821 C 0 0 0 0 0 0 -0.3229 2.3448 1.6119 O 0 0 0 0 0 0 0.3226 1.5433 2.5345 C 0 0 0 0 0 0 1.4592 0.7508 2.2358 C 0 0 0 0 0 0 2.0599 -0.0398 3.2333 C 0 0 0 0 0 0 1.5336 -0.0478 4.5369 C 0 0 0 0 0 0 0.4059 0.7345 4.8460 C 0 0 0 0 0 0 -0.2029 1.5320 3.8468 C 0 0 0 0 0 0 -1.3414 2.3546 4.0562 N 0 0 0 0 0 0 -2.0741 2.5734 5.1585 C 0 0 0 0 0 0 -1.8625 2.0583 6.2567 O 0 0 0 0 0 0 -3.2451 3.5450 4.9805 C 0 0 0 0 0 0 -4.0146 3.6718 6.2187 N 0 0 0 0 0 0 -3.8285 4.6346 7.1219 C 0 0 0 0 0 0 -2.9546 5.5030 7.0992 O 0 0 0 0 0 0 -4.8974 4.5030 8.2109 C 0 0 1 0 0 0 -5.5761 3.3311 7.6868 N 0 0 0 0 0 0 -5.0874 2.9308 6.5119 C 0 0 0 0 0 0 -5.5611 2.0285 5.8283 O 0 0 0 0 0 0 -4.2718 4.1832 9.5827 C 0 0 0 0 0 0 -5.7915 5.7550 8.2580 C 0 0 0 0 0 0 -5.2528 6.9925 8.6852 C 0 0 0 0 0 0 -6.0554 8.1481 8.7457 C 0 0 0 0 0 0 -7.4130 8.0816 8.3832 C 0 0 0 0 0 0 -7.9646 6.8594 7.9602 C 0 0 0 0 0 0 -7.1620 5.7045 7.8988 C 0 0 0 0 0 0 -9.7996 6.7637 7.4699 Br 0 0 0 0 0 0 -1.7419 2.9869 -0.5448 H 0 0 0 0 0 0 -0.6878 4.3344 -0.1160 H 0 0 0 0 0 0 -0.3625 3.3872 -1.5664 H 0 0 0 0 0 0 0.1479 1.3825 -0.1612 H 0 0 0 0 0 0 1.2056 2.7345 0.2691 H 0 0 0 0 0 0 1.8920 0.7303 1.2479 H 0 0 0 0 0 0 2.9260 -0.6413 2.9979 H 0 0 0 0 0 0 1.9931 -0.6541 5.3042 H 0 0 0 0 0 0 0.0305 0.7024 5.8568 H 0 0 0 0 0 0 -1.6276 2.8448 3.2219 H 0 0 0 0 0 0 -2.8576 4.5168 4.6700 H 0 0 0 0 0 0 -3.8851 3.1908 4.1706 H 0 0 0 0 0 0 -6.3786 2.9065 8.1205 H 0 0 0 0 0 0 -3.6489 5.0032 9.9410 H 0 0 0 0 0 0 -5.0398 3.9996 10.3339 H 0 0 0 0 0 0 -3.6345 3.2985 9.5347 H 0 0 0 0 0 0 -4.2093 7.0660 8.9601 H 0 0 0 0 0 0 -5.6277 9.0864 9.0685 H 0 0 0 0 0 0 -8.0327 8.9652 8.4275 H 0 0 0 0 0 0 -7.6259 4.7876 7.5688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03593337 > 17_R_18_15_22_21 > -40.2893 > 0.000128229 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03593337-4033 $$$$ ZINC03593359 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6735 10.8279 5.2862 C 0 0 0 0 0 0 4.5112 10.4098 3.8168 C 0 0 0 0 0 0 3.6578 11.4204 3.0330 C 0 0 0 0 0 0 5.8726 10.1803 3.1514 C 0 0 0 0 0 0 6.7251 11.2925 2.9629 C 0 0 0 0 0 0 7.9811 11.1474 2.3473 C 0 0 0 0 0 0 8.4052 9.8799 1.9158 C 0 0 0 0 0 0 7.5736 8.7614 2.1020 C 0 0 0 0 0 0 6.3020 8.8969 2.7105 C 0 0 0 0 0 0 5.4784 7.7618 2.9452 N 0 0 0 0 0 0 5.3504 6.6526 2.1994 C 0 0 0 0 0 0 5.9599 6.4461 1.1501 O 0 0 0 0 0 0 4.3563 5.6116 2.7206 C 0 0 0 0 0 0 3.8305 4.8120 1.6145 N 0 0 0 0 0 0 2.7519 5.1452 0.9061 C 0 0 0 0 0 0 2.0971 6.1831 1.0185 O 0 0 0 0 0 0 2.4385 4.0168 -0.0799 C 0 0 2 0 0 0 3.5456 3.1409 0.2603 N 0 0 0 0 0 0 4.2724 3.5946 1.2830 C 0 0 0 0 0 0 5.1855 2.9749 1.8196 O 0 0 0 0 0 0 2.5661 4.4888 -1.5416 C 0 0 0 0 0 0 1.0597 3.4003 0.2158 C 0 0 0 0 0 0 0.9232 2.0774 0.7078 C 0 0 0 0 0 0 -0.3513 1.5333 0.9611 C 0 0 0 0 0 0 -1.5068 2.3003 0.7243 C 0 0 0 0 0 0 -1.3872 3.6127 0.2343 C 0 0 0 0 0 0 -0.1141 4.1561 -0.0188 C 0 0 0 0 0 0 -2.9462 4.6534 -0.0866 Br 0 0 0 0 0 0 5.2350 10.0792 5.8459 H 0 0 0 0 0 0 5.2043 11.7756 5.3795 H 0 0 0 0 0 0 3.7044 10.9445 5.7721 H 0 0 0 0 0 0 3.9372 9.4854 3.8177 H 0 0 0 0 0 0 3.5210 11.0941 2.0012 H 0 0 0 0 0 0 2.6673 11.5251 3.4764 H 0 0 0 0 0 0 4.1111 12.4112 3.0092 H 0 0 0 0 0 0 6.4172 12.2740 3.2915 H 0 0 0 0 0 0 8.6192 12.0081 2.2078 H 0 0 0 0 0 0 9.3704 9.7608 1.4458 H 0 0 0 0 0 0 7.9333 7.7962 1.7762 H 0 0 0 0 0 0 4.8444 7.8419 3.7222 H 0 0 0 0 0 0 3.5379 6.1026 3.2498 H 0 0 0 0 0 0 4.8651 4.9792 3.4498 H 0 0 0 0 0 0 3.7042 2.2455 -0.1702 H 0 0 0 0 0 0 1.8255 5.2511 -1.7850 H 0 0 0 0 0 0 3.5467 4.9266 -1.7361 H 0 0 0 0 0 0 2.4282 3.6610 -2.2372 H 0 0 0 0 0 0 1.7864 1.4578 0.9019 H 0 0 0 0 0 0 -0.4436 0.5246 1.3377 H 0 0 0 0 0 0 -2.4856 1.8862 0.9175 H 0 0 0 0 0 0 -0.0479 5.1700 -0.3870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03593359 > 17_S_18_15_22_21 > -32.5692 > 9.09699e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03593359-4034 $$$$ ZINC03593360 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3558 0.3043 1.3087 C 0 0 0 0 0 0 -1.8805 0.2044 1.7254 C 0 0 0 0 0 0 -1.7362 -0.2440 3.1890 C 0 0 0 0 0 0 -1.0955 -0.7041 0.7730 C 0 0 0 0 0 0 -1.4017 -2.0845 0.7559 C 0 0 0 0 0 0 -0.7089 -2.9707 -0.0879 C 0 0 0 0 0 0 0.2999 -2.4834 -0.9350 C 0 0 0 0 0 0 0.6124 -1.1125 -0.9369 C 0 0 0 0 0 0 -0.0702 -0.2120 -0.0830 C 0 0 0 0 0 0 0.2076 1.1824 -0.1157 N 0 0 0 0 0 0 1.3759 1.7992 -0.3567 C 0 0 0 0 0 0 2.4339 1.2162 -0.5952 O 0 0 0 0 0 0 1.3401 3.3294 -0.3052 C 0 0 0 0 0 0 2.6876 3.8704 -0.1275 N 0 0 0 0 0 0 3.4459 4.3473 -1.1153 C 0 0 0 0 0 0 3.1715 4.3496 -2.3163 O 0 0 0 0 0 0 4.7329 4.9213 -0.5149 C 0 0 1 0 0 0 4.4613 4.6134 0.8784 N 0 0 0 0 0 0 3.2536 4.0789 1.0647 C 0 0 0 0 0 0 2.7594 3.8250 2.1592 O 0 0 0 0 0 0 5.9760 4.1473 -0.9955 C 0 0 0 0 0 0 4.8446 6.4308 -0.7943 C 0 0 0 0 0 0 5.0438 6.8917 -2.1180 C 0 0 0 0 0 0 5.1587 8.2676 -2.3949 C 0 0 0 0 0 0 5.0803 9.2049 -1.3488 C 0 0 0 0 0 0 4.8865 8.7635 -0.0279 C 0 0 0 0 0 0 4.7708 7.3881 0.2487 C 0 0 0 0 0 0 4.7803 10.0260 1.3904 Br 0 0 0 0 0 0 -3.9035 0.9880 1.9578 H 0 0 0 0 0 0 -3.4493 0.6737 0.2870 H 0 0 0 0 0 0 -3.8543 -0.6642 1.3556 H 0 0 0 0 0 0 -1.4781 1.2148 1.6912 H 0 0 0 0 0 0 -0.6862 -0.2781 3.4823 H 0 0 0 0 0 0 -2.2415 0.4479 3.8633 H 0 0 0 0 0 0 -2.1595 -1.2336 3.3602 H 0 0 0 0 0 0 -2.1772 -2.4764 1.3970 H 0 0 0 0 0 0 -0.9529 -4.0232 -0.0866 H 0 0 0 0 0 0 0.8329 -3.1580 -1.5890 H 0 0 0 0 0 0 1.3800 -0.7643 -1.6125 H 0 0 0 0 0 0 -0.5540 1.7801 0.1578 H 0 0 0 0 0 0 0.8921 3.7003 -1.2285 H 0 0 0 0 0 0 0.6942 3.6588 0.5104 H 0 0 0 0 0 0 5.0837 4.8429 1.6350 H 0 0 0 0 0 0 6.1287 4.2597 -2.0692 H 0 0 0 0 0 0 6.8783 4.4991 -0.4954 H 0 0 0 0 0 0 5.8817 3.0779 -0.7991 H 0 0 0 0 0 0 5.0983 6.1875 -2.9372 H 0 0 0 0 0 0 5.3048 8.6036 -3.4115 H 0 0 0 0 0 0 5.1675 10.2614 -1.5561 H 0 0 0 0 0 0 4.6232 7.0935 1.2763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03593360 > 17_R_18_15_22_21 > -32.6967 > 9.90035e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03593360-4035 $$$$ ZINC03593365 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5294 -2.5142 1.4889 C 0 0 0 0 0 0 0.9713 -2.0651 0.0823 C 0 0 1 0 0 0 2.2753 -2.7471 -0.3423 C 0 0 0 0 0 0 3.3617 -2.5921 0.2179 O 0 0 0 0 0 0 2.0332 -3.5118 -1.4073 N 0 0 0 0 0 0 0.7591 -3.4117 -1.7982 C 0 0 0 0 0 0 0.2574 -3.9271 -2.7925 O 0 0 0 0 0 0 0.1016 -2.6486 -0.9237 N 0 0 0 0 0 0 3.0641 -4.2367 -2.1511 C 0 0 0 0 0 0 3.1804 -5.6835 -1.6607 C 0 0 0 0 0 0 2.4860 -6.0730 -0.7216 O 0 0 0 0 0 0 4.0691 -6.4407 -2.3217 N 0 0 0 0 0 0 4.4386 -7.8012 -2.1496 C 0 0 0 0 0 0 3.8859 -8.6652 -1.1732 C 0 0 0 0 0 0 4.3194 -10.0004 -1.0827 C 0 0 0 0 0 0 5.3042 -10.4817 -1.9629 C 0 0 0 0 0 0 5.8574 -9.6283 -2.9356 C 0 0 0 0 0 0 5.4292 -8.2808 -3.0372 C 0 0 0 0 0 0 5.9245 -7.3840 -3.9647 O 0 0 0 0 0 0 6.9187 -7.8376 -4.8720 C 0 0 0 0 0 0 1.0898 -0.5345 -0.0281 C 0 0 0 0 0 0 1.9532 0.1722 0.8432 C 0 0 0 0 0 0 2.0693 1.5735 0.7665 C 0 0 0 0 0 0 1.3181 2.2908 -0.1824 C 0 0 0 0 0 0 0.4531 1.6044 -1.0529 C 0 0 0 0 0 0 0.3379 0.2035 -0.9767 C 0 0 0 0 0 0 -0.5654 2.5693 -2.3368 Br 0 0 0 0 0 0 -0.4441 -2.0985 1.7486 H 0 0 0 0 0 0 0.4564 -3.6010 1.5568 H 0 0 0 0 0 0 1.2388 -2.1960 2.2534 H 0 0 0 0 0 0 -0.8801 -2.4434 -1.0041 H 0 0 0 0 0 0 2.8328 -4.2369 -3.2176 H 0 0 0 0 0 0 4.0318 -3.7444 -2.0416 H 0 0 0 0 0 0 4.5719 -5.9907 -3.0718 H 0 0 0 0 0 0 3.1285 -8.3324 -0.4808 H 0 0 0 0 0 0 3.8931 -10.6538 -0.3352 H 0 0 0 0 0 0 5.6358 -11.5076 -1.8918 H 0 0 0 0 0 0 6.6105 -10.0346 -3.5926 H 0 0 0 0 0 0 7.2022 -7.0195 -5.5341 H 0 0 0 0 0 0 7.8184 -8.1632 -4.3480 H 0 0 0 0 0 0 6.5479 -8.6520 -5.4959 H 0 0 0 0 0 0 2.5454 -0.3619 1.5740 H 0 0 0 0 0 0 2.7371 2.0976 1.4350 H 0 0 0 0 0 0 1.4038 3.3657 -0.2456 H 0 0 0 0 0 0 -0.3376 -0.2829 -1.6636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03593365 > 2_R_8_3_21_1 > -38.1145 > 9.43835e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03593365-4036 $$$$ ZINC03593448 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4585 2.3228 1.6412 C 0 0 0 0 0 0 -1.2245 1.8248 0.1972 C 0 0 2 0 0 0 -1.6189 2.8682 -0.8578 C 0 0 0 0 0 0 -1.0479 3.9411 -1.0476 O 0 0 0 0 0 0 -2.6681 2.4161 -1.5463 N 0 0 0 0 0 0 -3.0219 1.1926 -1.1479 C 0 0 0 0 0 0 -3.8868 0.4793 -1.6471 O 0 0 0 0 0 0 -2.2682 0.8536 -0.1025 N 0 0 0 0 0 0 -3.2474 3.1019 -2.7024 C 0 0 0 0 0 0 -4.4003 4.0164 -2.2765 C 0 0 0 0 0 0 -4.8219 3.9780 -1.1204 O 0 0 0 0 0 0 -4.8820 4.8162 -3.2401 N 0 0 0 0 0 0 -5.9279 5.7764 -3.2112 C 0 0 0 0 0 0 -6.6983 6.0893 -2.0669 C 0 0 0 0 0 0 -7.7150 7.0588 -2.1371 C 0 0 0 0 0 0 -7.9790 7.7324 -3.3527 C 0 0 0 0 0 0 -7.2076 7.4157 -4.4874 C 0 0 0 0 0 0 -6.1801 6.4416 -4.4310 C 0 0 0 0 0 0 -5.3914 6.0896 -5.5102 O 0 0 0 0 0 0 -5.6140 6.7518 -6.7471 C 0 0 0 0 0 0 -8.9536 8.6934 -3.5110 O 0 0 0 0 0 0 -9.7449 9.0371 -2.3827 C 0 0 0 0 0 0 0.2038 1.2751 -0.0695 C 0 0 0 0 0 0 0.3600 -0.0483 -0.5684 C 0 0 0 0 0 0 1.6288 -0.5940 -0.8354 C 0 0 0 0 0 0 2.7828 0.1703 -0.6093 C 0 0 0 0 0 0 2.6582 1.4784 -0.1148 C 0 0 0 0 0 0 1.3925 2.0357 0.1569 C 0 0 0 0 0 0 1.3994 3.6504 0.7723 Cl 0 0 0 0 0 0 -0.8856 3.2133 1.8867 H 0 0 0 0 0 0 -2.5037 2.5936 1.7994 H 0 0 0 0 0 0 -1.2040 1.5536 2.3700 H 0 0 0 0 0 0 -2.3687 -0.0229 0.3810 H 0 0 0 0 0 0 -2.4861 3.6931 -3.2141 H 0 0 0 0 0 0 -3.6205 2.3786 -3.4293 H 0 0 0 0 0 0 -4.4413 4.7432 -4.1449 H 0 0 0 0 0 0 -6.5324 5.6027 -1.1187 H 0 0 0 0 0 0 -8.2770 7.2652 -1.2395 H 0 0 0 0 0 0 -7.4311 7.9450 -5.4001 H 0 0 0 0 0 0 -6.6226 6.5702 -7.1210 H 0 0 0 0 0 0 -5.4482 7.8266 -6.6599 H 0 0 0 0 0 0 -4.9144 6.3708 -7.4909 H 0 0 0 0 0 0 -10.3098 8.1792 -2.0155 H 0 0 0 0 0 0 -9.1332 9.4407 -1.5746 H 0 0 0 0 0 0 -10.4628 9.8062 -2.6675 H 0 0 0 0 0 0 -0.4894 -0.6833 -0.7675 H 0 0 0 0 0 0 1.7155 -1.6019 -1.2167 H 0 0 0 0 0 0 3.7602 -0.2428 -0.8132 H 0 0 0 0 0 0 3.5460 2.0682 0.0613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593448 > 2_S_8_3_23_1 > -32.6131 > 0.000110107 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03593448-4037 $$$$ ZINC03593492 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.1569 10.0320 -2.5596 C 0 0 0 0 0 0 3.0336 9.0763 -2.0983 C 0 0 1 0 0 0 2.9855 7.7731 -2.9084 C 0 0 0 0 0 0 2.9010 7.7020 -4.1332 O 0 0 0 0 0 0 3.1339 6.7416 -2.0747 N 0 0 0 0 0 0 3.4454 7.1552 -0.8450 C 0 0 0 0 0 0 3.7258 6.4410 0.1138 O 0 0 0 0 0 0 3.4525 8.4875 -0.8328 N 0 0 0 0 0 0 3.1744 5.3380 -2.4835 C 0 0 0 0 0 0 1.8433 4.6655 -2.1446 C 0 0 0 0 0 0 0.7920 5.2850 -2.2996 O 0 0 0 0 0 0 1.9268 3.4131 -1.6682 N 0 0 0 0 0 0 0.8868 2.5599 -1.2139 C 0 0 0 0 0 0 -0.3706 2.5826 -1.8659 C 0 0 0 0 0 0 -1.4076 1.7258 -1.4679 C 0 0 0 0 0 0 -1.1939 0.8246 -0.4165 C 0 0 0 0 0 0 0.0541 0.7814 0.2294 C 0 0 0 0 0 0 1.1256 1.6363 -0.1465 C 0 0 0 0 0 0 2.4848 1.5494 0.6095 C 0 0 0 0 0 0 2.4734 0.5011 1.7490 C 0 0 0 0 0 0 3.6215 1.1175 -0.3452 C 0 0 0 0 0 0 2.8298 2.8959 1.2869 C 0 0 0 0 0 0 1.6283 9.7325 -2.0226 C 0 0 0 0 0 0 0.9188 9.7251 -0.7895 C 0 0 0 0 0 0 -0.3617 10.2950 -0.6691 C 0 0 0 0 0 0 -0.9709 10.8930 -1.7820 C 0 0 0 0 0 0 -0.2916 10.9176 -3.0105 C 0 0 0 0 0 0 0.9913 10.3495 -3.1430 C 0 0 0 0 0 0 1.7089 10.4673 -4.7105 Cl 0 0 0 0 0 0 5.1329 9.5471 -2.5133 H 0 0 0 0 0 0 4.0396 10.3646 -3.5879 H 0 0 0 0 0 0 4.1998 10.9206 -1.9301 H 0 0 0 0 0 0 3.6652 9.0279 -0.0111 H 0 0 0 0 0 0 4.0034 4.8265 -1.9916 H 0 0 0 0 0 0 3.3440 5.2435 -3.5572 H 0 0 0 0 0 0 2.8575 3.0839 -1.4752 H 0 0 0 0 0 0 -0.5569 3.2573 -2.6889 H 0 0 0 0 0 0 -2.3623 1.7610 -1.9722 H 0 0 0 0 0 0 -1.9881 0.1617 -0.1045 H 0 0 0 0 0 0 0.1485 0.0631 1.0270 H 0 0 0 0 0 0 2.2852 -0.5060 1.3745 H 0 0 0 0 0 0 3.4321 0.4642 2.2678 H 0 0 0 0 0 0 1.7208 0.7317 2.5044 H 0 0 0 0 0 0 3.8323 1.8337 -1.1344 H 0 0 0 0 0 0 4.5583 0.9779 0.1957 H 0 0 0 0 0 0 3.3832 0.1678 -0.8265 H 0 0 0 0 0 0 2.0289 3.2099 1.9575 H 0 0 0 0 0 0 3.7389 2.8198 1.8843 H 0 0 0 0 0 0 2.9967 3.7129 0.5894 H 0 0 0 0 0 0 1.3303 9.2717 0.0989 H 0 0 0 0 0 0 -0.8797 10.2668 0.2793 H 0 0 0 0 0 0 -1.9559 11.3286 -1.6966 H 0 0 0 0 0 0 -0.7596 11.3770 -3.8688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593492 > 2_R_8_3_23_1 > -23.4816 > 0.000179048 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03593492-4038 $$$$ ZINC03593495 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6669 1.2641 1.2486 C 0 0 0 0 0 0 -2.0468 1.1822 -0.1644 C 0 0 2 0 0 0 -1.8130 2.5668 -0.7865 C 0 0 0 0 0 0 -0.9953 3.3952 -0.3901 O 0 0 0 0 0 0 -2.6193 2.7093 -1.8401 N 0 0 0 0 0 0 -3.3425 1.6089 -2.0548 C 0 0 0 0 0 0 -4.1125 1.4148 -2.9915 O 0 0 0 0 0 0 -3.0960 0.7411 -1.0748 N 0 0 0 0 0 0 -2.6251 3.8653 -2.7360 C 0 0 0 0 0 0 -3.8308 4.7557 -2.4282 C 0 0 0 0 0 0 -4.1957 4.9048 -1.2628 O 0 0 0 0 0 0 -4.4328 5.3109 -3.4920 N 0 0 0 0 0 0 -5.5950 6.1253 -3.5343 C 0 0 0 0 0 0 -5.8282 7.0629 -2.4985 C 0 0 0 0 0 0 -6.9455 7.9107 -2.5282 C 0 0 0 0 0 0 -7.8393 7.8380 -3.6049 C 0 0 0 0 0 0 -7.6116 6.9219 -4.6468 C 0 0 0 0 0 0 -6.4915 6.0468 -4.6476 C 0 0 0 0 0 0 -6.2933 5.0465 -5.8250 C 0 0 0 0 0 0 -7.4224 5.1296 -6.8814 C 0 0 0 0 0 0 -4.9827 5.3448 -6.5889 C 0 0 0 0 0 0 -6.3040 3.5853 -5.3192 C 0 0 0 0 0 0 -0.7660 0.3072 -0.2544 C 0 0 0 0 0 0 -0.7241 -0.7754 -1.1768 C 0 0 0 0 0 0 0.4121 -1.5947 -1.3063 C 0 0 0 0 0 0 1.5436 -1.3549 -0.5130 C 0 0 0 0 0 0 1.5288 -0.2951 0.4078 C 0 0 0 0 0 0 0.3961 0.5319 0.5468 C 0 0 0 0 0 0 0.5226 1.7854 1.7294 Cl 0 0 0 0 0 0 -2.0459 1.8030 1.9595 H 0 0 0 0 0 0 -3.6194 1.7964 1.2303 H 0 0 0 0 0 0 -2.8526 0.2709 1.6569 H 0 0 0 0 0 0 -3.5457 -0.1568 -1.0111 H 0 0 0 0 0 0 -1.7176 4.4597 -2.6192 H 0 0 0 0 0 0 -2.6476 3.5305 -3.7743 H 0 0 0 0 0 0 -4.1038 4.9975 -4.3894 H 0 0 0 0 0 0 -5.1467 7.1494 -1.6647 H 0 0 0 0 0 0 -7.1115 8.6156 -1.7267 H 0 0 0 0 0 0 -8.7021 8.4878 -3.6345 H 0 0 0 0 0 0 -8.3377 6.9219 -5.4429 H 0 0 0 0 0 0 -7.4753 6.1157 -7.3447 H 0 0 0 0 0 0 -7.2659 4.4154 -7.6907 H 0 0 0 0 0 0 -8.3982 4.9009 -6.4504 H 0 0 0 0 0 0 -4.0832 5.1988 -5.9974 H 0 0 0 0 0 0 -4.8799 4.6986 -7.4616 H 0 0 0 0 0 0 -4.9694 6.3749 -6.9477 H 0 0 0 0 0 0 -7.2238 3.3698 -4.7738 H 0 0 0 0 0 0 -6.2467 2.8770 -6.1464 H 0 0 0 0 0 0 -5.4784 3.3397 -4.6559 H 0 0 0 0 0 0 -1.5605 -1.0071 -1.8180 H 0 0 0 0 0 0 0.4152 -2.4084 -2.0179 H 0 0 0 0 0 0 2.4199 -1.9799 -0.6081 H 0 0 0 0 0 0 2.3988 -0.1098 1.0209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593495 > 2_S_8_3_23_1 > -23.1344 > 0.000109863 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03593495-4039 $$$$ ZINC03593595 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5572 3.0484 -2.8764 C 0 0 0 0 0 0 -1.5638 1.9419 -2.5011 C 0 0 0 0 0 0 -0.6636 2.3460 -1.3407 C 0 0 0 0 0 0 0.5907 2.9218 -1.6299 C 0 0 0 0 0 0 1.4475 3.3239 -0.5903 C 0 0 0 0 0 0 1.0576 3.1484 0.7490 C 0 0 0 0 0 0 -0.1922 2.5745 1.0600 C 0 0 0 0 0 0 -1.0665 2.1864 0.0107 C 0 0 0 0 0 0 -2.3167 1.5814 0.2887 N 0 0 0 0 0 0 -3.3955 2.2119 0.7737 C 0 0 0 0 0 0 -3.3896 3.3818 1.1566 O 0 0 0 0 0 0 -4.6839 1.3890 0.8388 C 0 0 0 0 0 0 -5.8485 2.2697 0.7497 N 0 0 0 0 0 0 -6.6031 2.6361 1.7871 C 0 0 0 0 0 0 -6.4069 2.3284 2.9616 O 0 0 0 0 0 0 -7.7778 3.4822 1.2745 C 0 0 2 0 0 0 -7.4199 3.4648 -0.1382 N 0 0 0 0 0 0 -6.3564 2.7078 -0.4037 C 0 0 0 0 0 0 -5.9278 2.4655 -1.5287 O 0 0 0 0 0 0 -7.7032 4.9503 1.7509 C 0 0 0 0 0 0 -9.1352 2.7823 1.5594 C 0 0 0 0 0 0 -9.8619 2.2042 0.4812 C 0 0 0 0 0 0 -11.0915 1.5512 0.6826 C 0 0 0 0 0 0 -11.6331 1.4582 1.9730 C 0 0 0 0 0 0 -10.9388 2.0223 3.0550 C 0 0 0 0 0 0 -9.7065 2.6794 2.8656 C 0 0 0 0 0 0 -8.9779 3.3335 4.2893 Cl 0 0 0 0 0 0 -0.5650 2.3859 2.5213 C 0 0 0 0 0 0 -3.2081 3.2997 -2.0385 H 0 0 0 0 0 0 -2.0367 3.9591 -3.1735 H 0 0 0 0 0 0 -3.1931 2.7399 -3.7061 H 0 0 0 0 0 0 -0.9445 1.7033 -3.3665 H 0 0 0 0 0 0 -2.0985 1.0227 -2.2635 H 0 0 0 0 0 0 0.8992 3.0647 -2.6552 H 0 0 0 0 0 0 2.4051 3.7680 -0.8201 H 0 0 0 0 0 0 1.7256 3.4585 1.5393 H 0 0 0 0 0 0 -2.4569 0.6575 -0.0840 H 0 0 0 0 0 0 -4.7070 0.6597 0.0276 H 0 0 0 0 0 0 -4.6888 0.8222 1.7711 H 0 0 0 0 0 0 -7.9565 3.9263 -0.8533 H 0 0 0 0 0 0 -8.5273 5.5388 1.3480 H 0 0 0 0 0 0 -7.7221 5.0522 2.8328 H 0 0 0 0 0 0 -6.7732 5.4218 1.4288 H 0 0 0 0 0 0 -9.4952 2.2387 -0.5330 H 0 0 0 0 0 0 -11.6194 1.1194 -0.1561 H 0 0 0 0 0 0 -12.5768 0.9573 2.1346 H 0 0 0 0 0 0 -11.3552 1.9531 4.0496 H 0 0 0 0 0 0 -1.2821 3.1482 2.8270 H 0 0 0 0 0 0 -1.0099 1.4053 2.6887 H 0 0 0 0 0 0 0.3087 2.4679 3.1675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03593595 > 16_S_17_14_21_20 > -30.6725 > 0.000185954 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03593595-4040 $$$$ ZINC03593597 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1951 -0.2264 -2.6820 C 0 0 0 0 0 0 2.8809 -0.7856 -1.2881 C 0 0 0 0 0 0 1.5911 -0.2182 -0.7066 C 0 0 0 0 0 0 1.5958 1.1287 -0.2867 C 0 0 0 0 0 0 0.4528 1.7041 0.2950 C 0 0 0 0 0 0 -0.7083 0.9324 0.4718 C 0 0 0 0 0 0 -0.7354 -0.4151 0.0595 C 0 0 0 0 0 0 0.4080 -0.9921 -0.5485 C 0 0 0 0 0 0 0.3528 -2.3594 -0.9149 N 0 0 0 0 0 0 0.3011 -2.8345 -2.1686 C 0 0 0 0 0 0 0.3845 -2.1384 -3.1756 O 0 0 0 0 0 0 0.0967 -4.3401 -2.3036 C 0 0 0 0 0 0 -1.3201 -4.6537 -2.1120 N 0 0 0 0 0 0 -1.8786 -4.8485 -0.9170 C 0 0 0 0 0 0 -1.2960 -4.7313 0.1614 O 0 0 0 0 0 0 -3.3541 -5.2217 -1.1024 C 0 0 1 0 0 0 -3.3200 -5.3565 -2.5520 N 0 0 0 0 0 0 -2.1605 -4.9853 -3.0958 C 0 0 0 0 0 0 -1.9211 -4.9998 -4.2974 O 0 0 0 0 0 0 -3.7059 -6.6057 -0.5126 C 0 0 0 0 0 0 -4.2719 -4.0645 -0.6232 C 0 0 0 0 0 0 -4.9623 -3.2769 -1.5859 C 0 0 0 0 0 0 -5.7905 -2.2048 -1.2077 C 0 0 0 0 0 0 -5.9570 -1.8911 0.1491 C 0 0 0 0 0 0 -5.2913 -2.6550 1.1209 C 0 0 0 0 0 0 -4.4563 -3.7291 0.7535 C 0 0 0 0 0 0 -3.6944 -4.5699 2.0561 Cl 0 0 0 0 0 0 -2.0052 -1.2232 0.2639 C 0 0 0 0 0 0 4.1173 -0.6541 -3.0747 H 0 0 0 0 0 0 2.3964 -0.4571 -3.3872 H 0 0 0 0 0 0 3.3130 0.8568 -2.6601 H 0 0 0 0 0 0 3.6969 -0.5392 -0.6082 H 0 0 0 0 0 0 2.8550 -1.8733 -1.3249 H 0 0 0 0 0 0 2.4869 1.7273 -0.4068 H 0 0 0 0 0 0 0.4694 2.7369 0.6114 H 0 0 0 0 0 0 -1.5786 1.3829 0.9258 H 0 0 0 0 0 0 0.1242 -3.0154 -0.1796 H 0 0 0 0 0 0 0.4419 -4.6562 -3.2899 H 0 0 0 0 0 0 0.7180 -4.8694 -1.5794 H 0 0 0 0 0 0 -4.1043 -5.6651 -3.1028 H 0 0 0 0 0 0 -3.0953 -7.3926 -0.9577 H 0 0 0 0 0 0 -3.5372 -6.6714 0.5592 H 0 0 0 0 0 0 -4.7504 -6.8569 -0.6970 H 0 0 0 0 0 0 -4.8697 -3.4646 -2.6448 H 0 0 0 0 0 0 -6.2978 -1.6204 -1.9629 H 0 0 0 0 0 0 -6.5921 -1.0683 0.4447 H 0 0 0 0 0 0 -5.4182 -2.4139 2.1664 H 0 0 0 0 0 0 -2.3638 -1.6121 -0.6893 H 0 0 0 0 0 0 -1.8201 -2.0614 0.9361 H 0 0 0 0 0 0 -2.8019 -0.6175 0.6956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03593597 > 16_R_17_14_21_20 > -32.3044 > 0.000115147 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03593597-4041 $$$$ ZINC03593640 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4749 10.2704 1.8991 C 0 0 0 0 0 0 4.4479 8.8800 1.2254 C 0 0 1 0 0 0 3.0845 8.1855 1.3393 C 0 0 0 0 0 0 2.4866 7.9540 2.3897 O 0 0 0 0 0 0 2.6244 7.9268 0.1147 N 0 0 0 0 0 0 3.3920 8.4948 -0.8188 C 0 0 0 0 0 0 3.1783 8.5275 -2.0266 O 0 0 0 0 0 0 4.4198 9.0922 -0.2154 N 0 0 0 0 0 0 1.3270 7.3054 -0.1537 C 0 0 0 0 0 0 1.4763 5.7844 -0.2425 C 0 0 0 0 0 0 2.5543 5.2953 -0.5777 O 0 0 0 0 0 0 0.3840 5.0708 0.0772 N 0 0 0 0 0 0 0.2097 3.6595 0.0811 C 0 0 0 0 0 0 -0.8172 3.1358 0.8930 C 0 0 0 0 0 0 -1.0591 1.7503 0.9271 C 0 0 0 0 0 0 -0.2844 0.8756 0.1424 C 0 0 0 0 0 0 0.7423 1.3833 -0.6910 C 0 0 0 0 0 0 0.9761 2.7736 -0.7149 C 0 0 0 0 0 0 1.5398 0.6022 -1.4991 O 0 0 0 0 0 0 1.3514 -0.8047 -1.4714 C 0 0 0 0 0 0 5.5899 7.9289 1.6750 C 0 0 0 0 0 0 6.4733 7.3886 0.6997 C 0 0 0 0 0 0 7.5176 6.5140 1.0509 C 0 0 0 0 0 0 7.7105 6.1548 2.3930 C 0 0 0 0 0 0 6.8542 6.6751 3.3766 C 0 0 0 0 0 0 5.8041 7.5513 3.0362 C 0 0 0 0 0 0 4.8381 8.1169 4.3527 Cl 0 0 0 0 0 0 3.7087 10.9263 1.4836 H 0 0 0 0 0 0 4.2843 10.2319 2.9686 H 0 0 0 0 0 0 5.4391 10.7577 1.7547 H 0 0 0 0 0 0 5.1318 9.5933 -0.7196 H 0 0 0 0 0 0 0.9098 7.6678 -1.0946 H 0 0 0 0 0 0 0.6109 7.5706 0.6258 H 0 0 0 0 0 0 -0.3937 5.6063 0.4262 H 0 0 0 0 0 0 -1.4226 3.7890 1.5046 H 0 0 0 0 0 0 -1.8420 1.3556 1.5579 H 0 0 0 0 0 0 -0.5001 -0.1804 0.1946 H 0 0 0 0 0 0 1.7548 3.1426 -1.3658 H 0 0 0 0 0 0 1.5246 -1.2106 -0.4738 H 0 0 0 0 0 0 0.3502 -1.0792 -1.8060 H 0 0 0 0 0 0 2.0650 -1.2759 -2.1470 H 0 0 0 0 0 0 6.3689 7.6187 -0.3495 H 0 0 0 0 0 0 8.1676 6.1131 0.2859 H 0 0 0 0 0 0 8.5086 5.4805 2.6679 H 0 0 0 0 0 0 7.0004 6.3981 4.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03593640 > 2_R_8_3_21_1 > -23.0406 > 0.000120606 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03593640-4042 $$$$ ZINC03593642 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.1396 7.8114 -1.6203 C 0 0 0 0 0 0 -4.9657 8.6866 -1.1266 C 0 0 2 0 0 0 -3.5981 8.0360 -1.3792 C 0 0 0 0 0 0 -3.0928 7.8423 -2.4839 O 0 0 0 0 0 0 -3.0371 7.7326 -0.2078 N 0 0 0 0 0 0 -3.8000 8.1257 0.8142 C 0 0 0 0 0 0 -3.5140 8.0719 2.0065 O 0 0 0 0 0 0 -4.9440 8.6058 0.3279 N 0 0 0 0 0 0 -1.6854 7.1905 -0.0625 C 0 0 0 0 0 0 -1.7119 5.6589 -0.0357 C 0 0 0 0 0 0 -2.7839 5.0635 0.0695 O 0 0 0 0 0 0 -0.5121 5.0587 -0.1084 N 0 0 0 0 0 0 -0.2030 3.6702 -0.1176 C 0 0 0 0 0 0 1.1097 3.2983 0.2386 C 0 0 0 0 0 0 1.4919 1.9444 0.2315 C 0 0 0 0 0 0 0.5695 0.9491 -0.1414 C 0 0 0 0 0 0 -0.7497 1.3027 -0.5169 C 0 0 0 0 0 0 -1.1209 2.6629 -0.5039 C 0 0 0 0 0 0 -1.7124 0.3966 -0.9060 O 0 0 0 0 0 0 -1.3754 -0.9824 -0.9097 C 0 0 0 0 0 0 -4.9917 10.1499 -1.6478 C 0 0 0 0 0 0 -4.9808 11.2232 -0.7138 C 0 0 0 0 0 0 -4.9954 12.5670 -1.1297 C 0 0 0 0 0 0 -5.0229 12.8776 -2.4972 C 0 0 0 0 0 0 -5.0371 11.8381 -3.4408 C 0 0 0 0 0 0 -5.0232 10.4882 -3.0360 C 0 0 0 0 0 0 -5.0557 9.3217 -4.3104 Cl 0 0 0 0 0 0 -7.0997 8.2767 -1.3977 H 0 0 0 0 0 0 -6.1083 7.6132 -2.6885 H 0 0 0 0 0 0 -6.1292 6.8317 -1.1397 H 0 0 0 0 0 0 -5.6875 8.9438 0.9154 H 0 0 0 0 0 0 -1.2245 7.5523 0.8581 H 0 0 0 0 0 0 -1.0513 7.5293 -0.8836 H 0 0 0 0 0 0 0.2802 5.6793 -0.1161 H 0 0 0 0 0 0 1.8341 4.0454 0.5285 H 0 0 0 0 0 0 2.4972 1.6668 0.5126 H 0 0 0 0 0 0 0.8995 -0.0783 -0.1356 H 0 0 0 0 0 0 -2.1269 2.9116 -0.8071 H 0 0 0 0 0 0 -0.5634 -1.1924 -1.6071 H 0 0 0 0 0 0 -1.0963 -1.3273 0.0868 H 0 0 0 0 0 0 -2.2413 -1.5627 -1.2284 H 0 0 0 0 0 0 -4.9549 11.0485 0.3508 H 0 0 0 0 0 0 -4.9840 13.3612 -0.3963 H 0 0 0 0 0 0 -5.0336 13.9078 -2.8231 H 0 0 0 0 0 0 -5.0600 12.0754 -4.4945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03593642 > 2_S_8_3_21_1 > -22.5971 > 0.000115586 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03593642-4043 $$$$ ZINC03593644 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6337 7.2149 1.1660 C 0 0 0 0 0 0 -0.3766 6.1949 0.6823 C 0 0 0 0 0 0 -1.6790 6.5969 0.3314 C 0 0 0 0 0 0 -2.6157 5.6464 -0.1147 C 0 0 0 0 0 0 -2.2608 4.2782 -0.2153 C 0 0 0 0 0 0 -0.9528 3.8762 0.1384 C 0 0 0 0 0 0 -0.0149 4.8369 0.5882 C 0 0 0 0 0 0 -0.6834 2.4876 0.0093 N 0 0 0 0 0 0 0.4400 1.7876 0.2296 C 0 0 0 0 0 0 1.5053 2.2697 0.6149 O 0 0 0 0 0 0 0.3305 0.2815 -0.0285 C 0 0 0 0 0 0 1.6436 -0.3605 0.0503 N 0 0 0 0 0 0 2.4360 -0.5737 -1.0013 C 0 0 0 0 0 0 2.2112 -0.2038 -2.1528 O 0 0 0 0 0 0 3.6648 -1.3751 -0.5485 C 0 0 2 0 0 0 3.3181 -1.4653 0.8636 N 0 0 0 0 0 0 2.1270 -0.9411 1.1504 C 0 0 0 0 0 0 1.5830 -1.0011 2.2489 O 0 0 0 0 0 0 4.9746 -0.5616 -0.6511 C 0 0 0 0 0 0 3.7134 -2.7623 -1.2462 C 0 0 0 0 0 0 3.4173 -3.9326 -0.4930 C 0 0 0 0 0 0 3.4383 -5.2130 -1.0752 C 0 0 0 0 0 0 3.7583 -5.3610 -2.4327 C 0 0 0 0 0 0 4.0573 -4.2234 -3.1992 C 0 0 0 0 0 0 4.0400 -2.9356 -2.6268 C 0 0 0 0 0 0 4.4409 -1.6351 -3.6917 Cl 0 0 0 0 0 0 -3.1253 3.2885 -0.6433 O 0 0 0 0 0 0 -4.4406 3.6656 -1.0244 C 0 0 0 0 0 0 0.6458 7.2444 2.2557 H 0 0 0 0 0 0 1.6357 6.9601 0.8189 H 0 0 0 0 0 0 0.3943 8.2125 0.7968 H 0 0 0 0 0 0 -1.9663 7.6360 0.4034 H 0 0 0 0 0 0 -3.6027 5.9960 -0.3734 H 0 0 0 0 0 0 0.9886 4.5563 0.8677 H 0 0 0 0 0 0 -1.4818 1.9634 -0.3153 H 0 0 0 0 0 0 -0.3528 -0.1532 0.7028 H 0 0 0 0 0 0 -0.1160 0.1138 -1.0101 H 0 0 0 0 0 0 3.8840 -1.9399 1.5467 H 0 0 0 0 0 0 5.8268 -1.1388 -0.2927 H 0 0 0 0 0 0 5.1989 -0.2341 -1.6629 H 0 0 0 0 0 0 4.9194 0.3498 -0.0534 H 0 0 0 0 0 0 3.1588 -3.8831 0.5536 H 0 0 0 0 0 0 3.2060 -6.0835 -0.4777 H 0 0 0 0 0 0 3.7752 -6.3417 -2.8860 H 0 0 0 0 0 0 4.3053 -4.3355 -4.2447 H 0 0 0 0 0 0 -4.9906 2.7806 -1.3441 H 0 0 0 0 0 0 -4.9861 4.1081 -0.1898 H 0 0 0 0 0 0 -4.4284 4.3653 -1.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03593644 > 15_S_16_13_20_19 > -33.3141 > 9.07767e-05 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03593644-4044 $$$$ ZINC03593646 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.2529 9.7568 -1.2120 C 0 0 0 0 0 0 8.3161 9.4742 -2.3686 C 0 0 0 0 0 0 8.3795 10.2520 -3.5399 C 0 0 0 0 0 0 7.5099 9.9849 -4.6133 C 0 0 0 0 0 0 6.5637 8.9334 -4.5288 C 0 0 0 0 0 0 6.5021 8.1527 -3.3521 C 0 0 0 0 0 0 7.3808 8.4251 -2.2758 C 0 0 0 0 0 0 5.5270 7.1199 -3.3533 N 0 0 0 0 0 0 5.1902 6.2303 -2.4071 C 0 0 0 0 0 0 5.7147 6.1523 -1.2959 O 0 0 0 0 0 0 4.0681 5.2615 -2.7933 C 0 0 0 0 0 0 3.6426 4.4661 -1.6405 N 0 0 0 0 0 0 2.6303 4.7960 -0.8370 C 0 0 0 0 0 0 1.9700 5.8316 -0.9069 O 0 0 0 0 0 0 2.4062 3.6651 0.1768 C 0 0 1 0 0 0 3.4833 2.7943 -0.2746 N 0 0 0 0 0 0 4.1146 3.2507 -1.3557 C 0 0 0 0 0 0 4.9781 2.6347 -1.9732 O 0 0 0 0 0 0 2.7347 4.0925 1.6251 C 0 0 0 0 0 0 1.0012 3.0268 -0.0019 C 0 0 0 0 0 0 0.8927 1.7278 -0.5723 C 0 0 0 0 0 0 -0.3541 1.1053 -0.7649 C 0 0 0 0 0 0 -1.5332 1.7660 -0.3901 C 0 0 0 0 0 0 -1.4554 3.0477 0.1777 C 0 0 0 0 0 0 -0.2121 3.6811 0.3759 C 0 0 0 0 0 0 -0.2754 5.2509 1.0955 Cl 0 0 0 0 0 0 5.6791 8.6111 -5.5405 O 0 0 0 0 0 0 5.7044 9.3910 -6.7272 C 0 0 0 0 0 0 10.1255 9.1056 -1.2673 H 0 0 0 0 0 0 9.5941 10.7922 -1.2251 H 0 0 0 0 0 0 8.7532 9.5801 -0.2588 H 0 0 0 0 0 0 9.0960 11.0567 -3.6212 H 0 0 0 0 0 0 7.5913 10.6042 -5.4926 H 0 0 0 0 0 0 7.3571 7.8424 -1.3682 H 0 0 0 0 0 0 5.0055 7.0762 -4.2157 H 0 0 0 0 0 0 4.4224 4.6130 -3.5962 H 0 0 0 0 0 0 3.2256 5.8255 -3.1973 H 0 0 0 0 0 0 3.6876 1.9005 0.1397 H 0 0 0 0 0 0 2.6008 3.2646 2.3209 H 0 0 0 0 0 0 3.7688 4.4306 1.7104 H 0 0 0 0 0 0 2.1264 4.9218 1.9767 H 0 0 0 0 0 0 1.7626 1.1715 -0.8856 H 0 0 0 0 0 0 -0.4048 0.1185 -1.2034 H 0 0 0 0 0 0 -2.4939 1.2936 -0.5362 H 0 0 0 0 0 0 -2.3624 3.5576 0.4683 H 0 0 0 0 0 0 6.6702 9.3214 -7.2297 H 0 0 0 0 0 0 4.9472 9.0203 -7.4180 H 0 0 0 0 0 0 5.4775 10.4381 -6.5215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03593646 > 15_R_16_13_20_19 > -33.3141 > 8.3229e-05 > 1 > 15_R_16_13_20_19 > 15_R_16_13_20_19 > ZINC03593646-4045 $$$$ ZINC03593660 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6486 4.1768 1.6218 C 0 0 0 0 0 0 2.3774 3.6908 0.1801 C 0 0 1 0 0 0 2.6321 4.7832 -0.8681 C 0 0 0 0 0 0 1.9679 5.8098 -1.0039 O 0 0 0 0 0 0 3.6762 4.4308 -1.6195 N 0 0 0 0 0 0 4.1449 3.2310 -1.2705 C 0 0 0 0 0 0 5.0339 2.5979 -1.8318 O 0 0 0 0 0 0 3.4764 2.8117 -0.1967 N 0 0 0 0 0 0 4.1400 5.1864 -2.7841 C 0 0 0 0 0 0 5.2297 6.1875 -2.3874 C 0 0 0 0 0 0 5.7355 6.1335 -1.2667 O 0 0 0 0 0 0 5.5602 7.0790 -3.3340 N 0 0 0 0 0 0 6.5071 8.1387 -3.3192 C 0 0 0 0 0 0 7.4067 8.3987 -2.2570 C 0 0 0 0 0 0 8.3180 9.4704 -2.3232 C 0 0 0 0 0 0 8.3247 10.2902 -3.4762 C 0 0 0 0 0 0 7.4368 10.0354 -4.5377 C 0 0 0 0 0 0 6.5215 8.9574 -4.4696 C 0 0 0 0 0 0 5.6242 8.6446 -5.4727 O 0 0 0 0 0 0 5.5954 9.4688 -6.6292 C 0 0 0 0 0 0 9.1545 9.6474 -1.2426 O 0 0 0 0 0 0 10.0760 10.7270 -1.2741 C 0 0 0 0 0 0 0.9843 3.0348 -0.0255 C 0 0 0 0 0 0 0.9058 1.7134 -0.5474 C 0 0 0 0 0 0 -0.3287 1.0738 -0.7614 C 0 0 0 0 0 0 -1.5254 1.7392 -0.4574 C 0 0 0 0 0 0 -1.4773 3.0429 0.0614 C 0 0 0 0 0 0 -0.2465 3.6937 0.2805 C 0 0 0 0 0 0 -0.3471 5.2902 0.9341 Cl 0 0 0 0 0 0 2.4952 3.3752 2.3440 H 0 0 0 0 0 0 3.6763 4.5271 1.7319 H 0 0 0 0 0 0 2.0215 5.0135 1.9182 H 0 0 0 0 0 0 3.6715 1.9369 0.2600 H 0 0 0 0 0 0 4.5401 4.5132 -3.5439 H 0 0 0 0 0 0 3.3073 5.7189 -3.2467 H 0 0 0 0 0 0 5.0433 7.0255 -4.1986 H 0 0 0 0 0 0 7.4241 7.7864 -1.3692 H 0 0 0 0 0 0 9.0046 11.1224 -3.5725 H 0 0 0 0 0 0 7.4810 10.6861 -5.3967 H 0 0 0 0 0 0 4.8312 9.1014 -7.3141 H 0 0 0 0 0 0 5.3434 10.5001 -6.3782 H 0 0 0 0 0 0 6.5490 9.4471 -7.1584 H 0 0 0 0 0 0 10.7789 10.6271 -2.1022 H 0 0 0 0 0 0 9.5631 11.6869 -1.3471 H 0 0 0 0 0 0 10.6543 10.7323 -0.3503 H 0 0 0 0 0 0 1.7906 1.1521 -0.8054 H 0 0 0 0 0 0 -0.3563 0.0700 -1.1618 H 0 0 0 0 0 0 -2.4768 1.2537 -0.6202 H 0 0 0 0 0 0 -2.3979 3.5566 0.2975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593660 > 2_R_8_3_23_1 > -30.7001 > 0.000109881 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03593660-4046 $$$$ ZINC03593662 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.9613 -0.5508 -0.7466 C 0 0 0 0 0 0 3.6639 -1.3733 -0.5789 C 0 0 2 0 0 0 2.4097 -0.5848 -0.9820 C 0 0 0 0 0 0 2.1295 -0.2263 -2.1249 O 0 0 0 0 0 0 1.6641 -0.3686 0.1026 N 0 0 0 0 0 0 2.2007 -0.9372 1.1842 C 0 0 0 0 0 0 1.7065 -0.9937 2.3062 O 0 0 0 0 0 0 3.3817 -1.4548 0.8480 N 0 0 0 0 0 0 0.3451 0.2653 0.0773 C 0 0 0 0 0 0 0.4602 1.7760 0.3042 C 0 0 0 0 0 0 1.5296 2.2628 0.6703 O 0 0 0 0 0 0 -0.6616 2.4762 0.0776 N 0 0 0 0 0 0 -0.9208 3.8699 0.1785 C 0 0 0 0 0 0 0.0019 4.8262 0.6678 C 0 0 0 0 0 0 -0.3362 6.1915 0.7381 C 0 0 0 0 0 0 -1.6221 6.5989 0.3117 C 0 0 0 0 0 0 -2.5460 5.6539 -0.1716 C 0 0 0 0 0 0 -2.2046 4.2816 -0.2412 C 0 0 0 0 0 0 -3.0595 3.2978 -0.7000 O 0 0 0 0 0 0 -4.3471 3.6863 -1.1570 C 0 0 0 0 0 0 0.6250 7.0492 1.2270 O 0 0 0 0 0 0 0.3187 8.4337 1.2984 C 0 0 0 0 0 0 3.6921 -2.7656 -1.2674 C 0 0 0 0 0 0 3.4405 -3.9321 -0.4924 C 0 0 0 0 0 0 3.4456 -5.2170 -1.0651 C 0 0 0 0 0 0 3.7047 -5.3735 -2.4346 C 0 0 0 0 0 0 3.9590 -4.2397 -3.2227 C 0 0 0 0 0 0 3.9570 -2.9475 -2.6601 C 0 0 0 0 0 0 4.2981 -1.6525 -3.7522 Cl 0 0 0 0 0 0 5.8332 -1.1183 -0.4217 H 0 0 0 0 0 0 5.1378 -0.2306 -1.7702 H 0 0 0 0 0 0 4.9255 0.3654 -0.1548 H 0 0 0 0 0 0 3.9818 -1.9188 1.5088 H 0 0 0 0 0 0 -0.2993 -0.1585 0.8492 H 0 0 0 0 0 0 -0.1477 0.0771 -0.8781 H 0 0 0 0 0 0 -1.4590 1.9503 -0.2469 H 0 0 0 0 0 0 0.9867 4.5407 1.0024 H 0 0 0 0 0 0 -1.9266 7.6334 0.3469 H 0 0 0 0 0 0 -3.5147 6.0119 -0.4826 H 0 0 0 0 0 0 -4.2803 4.3754 -2.0000 H 0 0 0 0 0 0 -4.8900 2.8041 -1.4961 H 0 0 0 0 0 0 -4.9318 4.1455 -0.3588 H 0 0 0 0 0 0 0.1015 8.8453 0.3119 H 0 0 0 0 0 0 -0.5249 8.6214 1.9639 H 0 0 0 0 0 0 1.1787 8.9715 1.6975 H 0 0 0 0 0 0 3.2297 -3.8762 0.5644 H 0 0 0 0 0 0 3.2483 -6.0844 -0.4508 H 0 0 0 0 0 0 3.7093 -6.3576 -2.8806 H 0 0 0 0 0 0 4.1602 -4.3583 -4.2775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593662 > 2_S_8_3_23_1 > -30.7001 > 0.000149383 > 1 > 2_S_8_3_23_1 > 2_S_8_3_23_1 > ZINC03593662-4047 $$$$ ZINC03593681 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0434 3.2287 -0.4349 C 0 0 0 0 0 0 -0.0701 2.3310 0.3309 C 0 0 0 0 0 0 -0.4314 2.3533 1.7041 O 0 0 0 0 0 0 0.3092 1.5955 2.5913 C 0 0 0 0 0 0 1.4279 0.8091 2.2179 C 0 0 0 0 0 0 2.1315 0.0653 3.1835 C 0 0 0 0 0 0 1.7273 0.0988 4.5296 C 0 0 0 0 0 0 0.6187 0.8754 4.9129 C 0 0 0 0 0 0 -0.0941 1.6250 3.9459 C 0 0 0 0 0 0 -1.2228 2.4387 4.2299 N 0 0 0 0 0 0 -1.8730 2.6645 5.3815 C 0 0 0 0 0 0 -1.5718 2.1687 6.4673 O 0 0 0 0 0 0 -3.0656 3.6207 5.2806 C 0 0 0 0 0 0 -3.8331 3.6337 6.5269 N 0 0 0 0 0 0 -4.8931 2.8584 6.7600 C 0 0 0 0 0 0 -5.3230 1.9887 6.0037 O 0 0 0 0 0 0 -5.5049 3.2403 8.1154 C 0 0 2 0 0 0 -4.5471 4.2807 8.4653 N 0 0 0 0 0 0 -3.6571 4.5253 7.5042 C 0 0 0 0 0 0 -2.8281 5.4299 7.5326 O 0 0 0 0 0 0 -5.3687 2.1154 9.1662 C 0 0 0 0 0 0 -6.9491 3.7855 7.9412 C 0 0 0 0 0 0 -7.1951 5.1763 8.1141 C 0 0 0 0 0 0 -8.4811 5.7256 7.9606 C 0 0 0 0 0 0 -9.5629 4.8965 7.6295 C 0 0 0 0 0 0 -9.3492 3.5198 7.4556 C 0 0 0 0 0 0 -8.0656 2.9581 7.6072 C 0 0 0 0 0 0 -7.9614 1.2491 7.3738 Cl 0 0 0 0 0 0 -0.8054 3.2435 -1.4986 H 0 0 0 0 0 0 -2.0689 2.8751 -0.3262 H 0 0 0 0 0 0 -1.0004 4.2543 -0.0678 H 0 0 0 0 0 0 -0.1233 1.3141 -0.0614 H 0 0 0 0 0 0 0.9489 2.6979 0.1985 H 0 0 0 0 0 0 1.7690 0.7584 1.1958 H 0 0 0 0 0 0 2.9831 -0.5319 2.8912 H 0 0 0 0 0 0 2.2661 -0.4712 5.2727 H 0 0 0 0 0 0 0.3389 0.8771 5.9548 H 0 0 0 0 0 0 -1.5854 2.9033 3.4111 H 0 0 0 0 0 0 -2.6970 4.6207 5.0469 H 0 0 0 0 0 0 -3.7018 3.3204 4.4462 H 0 0 0 0 0 0 -4.5924 4.8161 9.3159 H 0 0 0 0 0 0 -5.7787 2.4222 10.1282 H 0 0 0 0 0 0 -5.8641 1.1929 8.8747 H 0 0 0 0 0 0 -4.3223 1.8491 9.3240 H 0 0 0 0 0 0 -6.4033 5.8656 8.3639 H 0 0 0 0 0 0 -8.6364 6.7868 8.0958 H 0 0 0 0 0 0 -10.5529 5.3124 7.5094 H 0 0 0 0 0 0 -10.1816 2.8795 7.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03593681 > 17_S_18_15_22_21 > -34.9173 > 9.7014e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03593681-4048 $$$$ ZINC03593682 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1416 0.1545 1.0496 C 0 0 0 0 0 0 2.6211 0.1844 0.8854 C 0 0 0 0 0 0 2.2109 1.5404 0.7885 O 0 0 0 0 0 0 0.8660 1.8103 0.6206 C 0 0 0 0 0 0 -0.1393 0.8128 0.5593 C 0 0 0 0 0 0 -1.4895 1.1702 0.3867 C 0 0 0 0 0 0 -1.8503 2.5243 0.2740 C 0 0 0 0 0 0 -0.8620 3.5237 0.3335 C 0 0 0 0 0 0 0.4983 3.1705 0.5065 C 0 0 0 0 0 0 1.5687 4.1010 0.5788 N 0 0 0 0 0 0 1.5733 5.4399 0.4937 C 0 0 0 0 0 0 0.5716 6.1370 0.3329 O 0 0 0 0 0 0 2.9509 6.0973 0.6187 C 0 0 0 0 0 0 2.8852 7.5151 0.2602 N 0 0 0 0 0 0 3.1564 7.9925 -0.9553 C 0 0 0 0 0 0 3.5086 7.3236 -1.9260 O 0 0 0 0 0 0 3.0321 9.5218 -0.9305 C 0 0 1 0 0 0 2.8914 9.6664 0.5120 N 0 0 0 0 0 0 2.7622 8.5030 1.1497 C 0 0 0 0 0 0 2.6114 8.3855 2.3620 O 0 0 0 0 0 0 4.3368 10.2396 -1.3435 C 0 0 0 0 0 0 1.7723 9.9859 -1.7106 C 0 0 0 0 0 0 0.6564 10.4998 -0.9933 C 0 0 0 0 0 0 -0.5131 10.9246 -1.6493 C 0 0 0 0 0 0 -0.6001 10.8493 -3.0472 C 0 0 0 0 0 0 0.4873 10.3480 -3.7804 C 0 0 0 0 0 0 1.6637 9.9188 -3.1337 C 0 0 0 0 0 0 2.9207 9.3358 -4.1662 Cl 0 0 0 0 0 0 4.5051 -0.8701 1.1283 H 0 0 0 0 0 0 4.6357 0.6204 0.1968 H 0 0 0 0 0 0 4.4480 0.6887 1.9491 H 0 0 0 0 0 0 2.1500 -0.2963 1.7443 H 0 0 0 0 0 0 2.3387 -0.3652 -0.0140 H 0 0 0 0 0 0 0.0977 -0.2363 0.6422 H 0 0 0 0 0 0 -2.2501 0.4041 0.3407 H 0 0 0 0 0 0 -2.8862 2.8011 0.1413 H 0 0 0 0 0 0 -1.1768 4.5516 0.2432 H 0 0 0 0 0 0 2.4653 3.6561 0.7055 H 0 0 0 0 0 0 3.3068 5.9750 1.6430 H 0 0 0 0 0 0 3.6629 5.5738 -0.0216 H 0 0 0 0 0 0 2.8398 10.5549 0.9812 H 0 0 0 0 0 0 5.1707 9.9421 -0.7063 H 0 0 0 0 0 0 4.6459 10.0137 -2.3608 H 0 0 0 0 0 0 4.2314 11.3215 -1.2646 H 0 0 0 0 0 0 0.6593 10.5720 0.0834 H 0 0 0 0 0 0 -1.3476 11.3033 -1.0760 H 0 0 0 0 0 0 -1.4973 11.1708 -3.5562 H 0 0 0 0 0 0 0.4215 10.2879 -4.8569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03593682 > 17_R_18_15_22_21 > -35.2544 > 9.68471e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03593682-4049 $$$$ ZINC03593687 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3087 3.7706 5.9191 C 0 0 0 0 0 0 1.4803 3.5827 4.9471 C 0 0 0 0 0 0 1.6947 4.7986 4.0540 C 0 0 0 0 0 0 2.7185 5.7046 4.4021 C 0 0 0 0 0 0 2.9370 6.8657 3.6412 C 0 0 0 0 0 0 2.1253 7.1362 2.5267 C 0 0 0 0 0 0 1.0969 6.2451 2.1580 C 0 0 0 0 0 0 0.8877 5.0605 2.9122 C 0 0 0 0 0 0 -0.1821 4.2014 2.5573 N 0 0 0 0 0 0 -0.0609 2.9983 1.9757 C 0 0 0 0 0 0 1.0141 2.4581 1.7318 O 0 0 0 0 0 0 -1.3631 2.3007 1.5934 C 0 0 0 0 0 0 -1.8904 2.8812 0.3577 N 0 0 0 0 0 0 -2.6637 3.9667 0.3225 C 0 0 0 0 0 0 -2.9075 4.6860 1.2909 O 0 0 0 0 0 0 -3.1598 4.1922 -1.1116 C 0 0 2 0 0 0 -2.4604 3.0698 -1.7215 N 0 0 0 0 0 0 -1.8134 2.3032 -0.8437 C 0 0 0 0 0 0 -1.2524 1.2498 -1.1213 O 0 0 0 0 0 0 -2.5967 5.4846 -1.7447 C 0 0 0 0 0 0 -4.7043 4.0618 -1.1920 C 0 0 0 0 0 0 -5.2764 2.9258 -1.8289 C 0 0 0 0 0 0 -6.6695 2.7543 -1.9225 C 0 0 0 0 0 0 -7.5331 3.7183 -1.3816 C 0 0 0 0 0 0 -6.9949 4.8512 -0.7504 C 0 0 0 0 0 0 -5.6011 5.0340 -0.6508 C 0 0 0 0 0 0 -5.0849 6.4804 0.1426 Cl 0 0 0 0 0 0 0.2419 6.5932 0.9475 C 0 0 0 0 0 0 -0.9752 7.4455 1.3263 C 0 0 0 0 0 0 0.4717 4.6336 6.5652 H 0 0 0 0 0 0 -0.6285 3.9261 5.3850 H 0 0 0 0 0 0 0.1877 2.8942 6.5557 H 0 0 0 0 0 0 1.3344 2.6885 4.3439 H 0 0 0 0 0 0 2.3909 3.3921 5.5159 H 0 0 0 0 0 0 3.3393 5.5161 5.2657 H 0 0 0 0 0 0 3.7228 7.5534 3.9181 H 0 0 0 0 0 0 2.2938 8.0369 1.9549 H 0 0 0 0 0 0 -1.1108 4.6033 2.5714 H 0 0 0 0 0 0 -2.0852 2.3906 2.4066 H 0 0 0 0 0 0 -1.1703 1.2327 1.4752 H 0 0 0 0 0 0 -2.5295 2.8347 -2.6980 H 0 0 0 0 0 0 -2.9193 5.5860 -2.7809 H 0 0 0 0 0 0 -2.8967 6.3874 -1.2200 H 0 0 0 0 0 0 -1.5057 5.4857 -1.7400 H 0 0 0 0 0 0 -4.6643 2.1483 -2.2597 H 0 0 0 0 0 0 -7.0760 1.8789 -2.4097 H 0 0 0 0 0 0 -8.6040 3.5914 -1.4500 H 0 0 0 0 0 0 -7.6592 5.5952 -0.3350 H 0 0 0 0 0 0 0.8553 7.1362 0.2277 H 0 0 0 0 0 0 -0.0717 5.6868 0.4309 H 0 0 0 0 0 0 -0.6677 8.3865 1.7830 H 0 0 0 0 0 0 -1.5775 7.6823 0.4497 H 0 0 0 0 0 0 -1.6166 6.9273 2.0392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03593687 > 16_S_17_14_21_20 > -29.954 > 0.000172014 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03593687-4050 $$$$ ZINC03593688 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.1896 2.1511 -0.8857 C 0 0 0 0 0 0 0.3347 0.8399 -0.2876 C 0 0 0 0 0 0 0.9522 -0.0723 -1.3401 C 0 0 0 0 0 0 0.1661 -1.1253 -1.8526 C 0 0 0 0 0 0 0.6761 -1.9834 -2.8420 C 0 0 0 0 0 0 1.9773 -1.7891 -3.3361 C 0 0 0 0 0 0 2.7797 -0.7395 -2.8441 C 0 0 0 0 0 0 2.2745 0.1142 -1.8282 C 0 0 0 0 0 0 3.0792 1.1845 -1.3658 N 0 0 0 0 0 0 3.7373 1.2085 -0.1985 C 0 0 0 0 0 0 3.6441 0.3342 0.6588 O 0 0 0 0 0 0 4.6633 2.3977 0.0346 C 0 0 0 0 0 0 6.0435 1.9465 -0.1329 N 0 0 0 0 0 0 6.8957 1.7075 0.8666 C 0 0 0 0 0 0 6.6666 1.8645 2.0637 O 0 0 0 0 0 0 8.2509 1.2960 0.2733 C 0 0 1 0 0 0 7.9537 1.6447 -1.1100 N 0 0 0 0 0 0 6.6723 1.9480 -1.3094 C 0 0 0 0 0 0 6.1712 2.2134 -2.3988 O 0 0 0 0 0 0 9.4161 2.1949 0.7433 C 0 0 0 0 0 0 8.4992 -0.2247 0.4670 C 0 0 0 0 0 0 8.4664 -1.0886 -0.6630 C 0 0 0 0 0 0 8.6624 -2.4760 -0.5401 C 0 0 0 0 0 0 8.9043 -3.0409 0.7208 C 0 0 0 0 0 0 8.9530 -2.2101 1.8516 C 0 0 0 0 0 0 8.7572 -0.8190 1.7404 C 0 0 0 0 0 0 8.8662 0.0780 3.2131 Cl 0 0 0 0 0 0 4.1824 -0.5736 -3.4137 C 0 0 0 0 0 0 5.2365 -1.3286 -2.5938 C 0 0 0 0 0 0 0.6125 2.7219 -1.3529 H 0 0 0 0 0 0 -0.9489 1.9586 -1.6442 H 0 0 0 0 0 0 -0.6386 2.7772 -0.1146 H 0 0 0 0 0 0 1.0527 1.0439 0.5053 H 0 0 0 0 0 0 -0.4853 0.3147 0.2031 H 0 0 0 0 0 0 -0.8390 -1.2790 -1.4880 H 0 0 0 0 0 0 0.0670 -2.7896 -3.2242 H 0 0 0 0 0 0 2.3592 -2.4540 -4.0969 H 0 0 0 0 0 0 3.3388 1.8797 -2.0477 H 0 0 0 0 0 0 4.4302 3.2163 -0.6482 H 0 0 0 0 0 0 4.4906 2.7796 1.0423 H 0 0 0 0 0 0 8.6311 1.5968 -1.8527 H 0 0 0 0 0 0 9.2214 3.2447 0.5200 H 0 0 0 0 0 0 9.5864 2.1450 1.8160 H 0 0 0 0 0 0 10.3486 1.9197 0.2508 H 0 0 0 0 0 0 8.2803 -0.7147 -1.6574 H 0 0 0 0 0 0 8.6226 -3.1088 -1.4156 H 0 0 0 0 0 0 9.0523 -4.1063 0.8226 H 0 0 0 0 0 0 9.1421 -2.6432 2.8232 H 0 0 0 0 0 0 4.1934 -0.9401 -4.4407 H 0 0 0 0 0 0 4.4401 0.4825 -3.4829 H 0 0 0 0 0 0 5.2672 -0.9755 -1.5628 H 0 0 0 0 0 0 5.0210 -2.3970 -2.5680 H 0 0 0 0 0 0 6.2294 -1.1973 -3.0226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03593688 > 16_R_17_14_21_20 > -29.4735 > 0.000109507 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03593688-4051 $$$$ ZINC03593707 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.3900 0.8236 1.4024 C 0 0 0 0 0 0 2.9886 1.3955 0.0387 C 0 0 0 0 0 0 1.5353 1.8271 0.0109 C 0 0 0 0 0 0 1.1773 3.1398 0.3764 C 0 0 0 0 0 0 -0.1734 3.5372 0.3550 C 0 0 0 0 0 0 -1.1844 2.6272 -0.0218 C 0 0 0 0 0 0 -0.8184 1.3120 -0.3971 C 0 0 0 0 0 0 0.5326 0.9157 -0.3755 C 0 0 0 0 0 0 -2.5218 3.1098 -0.0366 N 0 0 0 0 0 0 -3.6761 2.4219 -0.0286 C 0 0 0 0 0 0 -3.7584 1.1946 0.0220 O 0 0 0 0 0 0 -4.9487 3.2743 -0.0605 C 0 0 0 0 0 0 -6.1360 2.4352 -0.2297 N 0 0 0 0 0 0 -6.6862 2.1476 -1.4102 C 0 0 0 0 0 0 -6.2402 2.4830 -2.5065 O 0 0 0 0 0 0 -7.9776 1.3496 -1.1804 C 0 0 2 0 0 0 -7.9092 1.3003 0.2740 N 0 0 0 0 0 0 -6.8883 1.9917 0.7794 C 0 0 0 0 0 0 -6.6963 2.1823 1.9765 O 0 0 0 0 0 0 -7.8773 -0.1034 -1.6968 C 0 0 0 0 0 0 -9.2158 2.1316 -1.6986 C 0 0 0 0 0 0 -10.1176 2.7098 -0.7622 C 0 0 0 0 0 0 -11.2501 3.4349 -1.1753 C 0 0 0 0 0 0 -11.5154 3.6024 -2.5423 C 0 0 0 0 0 0 -10.6437 3.0400 -3.4884 C 0 0 0 0 0 0 -9.5063 2.3112 -3.0865 C 0 0 0 0 0 0 -8.5354 1.6696 -4.3639 Cl 0 0 0 0 0 0 3.2558 1.5621 2.1933 H 0 0 0 0 0 0 2.7862 -0.0485 1.6550 H 0 0 0 0 0 0 4.4362 0.5175 1.4050 H 0 0 0 0 0 0 3.1582 0.6519 -0.7411 H 0 0 0 0 0 0 3.6227 2.2475 -0.2096 H 0 0 0 0 0 0 1.9378 3.8459 0.6766 H 0 0 0 0 0 0 -0.4230 4.5486 0.6398 H 0 0 0 0 0 0 -1.5556 0.5891 -0.7128 H 0 0 0 0 0 0 0.7935 -0.0937 -0.6587 H 0 0 0 0 0 0 -2.6180 4.1113 -0.0115 H 0 0 0 0 0 0 -5.0144 3.8476 0.8656 H 0 0 0 0 0 0 -4.8787 3.9999 -0.8727 H 0 0 0 0 0 0 -8.6019 0.8511 0.8491 H 0 0 0 0 0 0 -8.7917 -0.6595 -1.4907 H 0 0 0 0 0 0 -7.6851 -0.1677 -2.7647 H 0 0 0 0 0 0 -7.0535 -0.6352 -1.2179 H 0 0 0 0 0 0 -9.9649 2.6198 0.3023 H 0 0 0 0 0 0 -11.9159 3.8648 -0.4400 H 0 0 0 0 0 0 -12.3832 4.1588 -2.8661 H 0 0 0 0 0 0 -10.8473 3.1666 -4.5418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03593707 > 16_S_17_14_21_20 > -29.7703 > 0.000117564 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03593707-4052 $$$$ ZINC03593708 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0147 -1.4226 1.3759 C 0 0 0 0 0 0 -1.3176 -1.3578 0.0128 C 0 0 0 0 0 0 -0.1829 -0.3522 0.0041 C 0 0 0 0 0 0 1.1208 -0.7496 0.3611 C 0 0 0 0 0 0 2.1724 0.1868 0.3574 C 0 0 0 0 0 0 1.9345 1.5332 0.0069 C 0 0 0 0 0 0 0.6244 1.9254 -0.3601 C 0 0 0 0 0 0 -0.4263 0.9880 -0.3562 C 0 0 0 0 0 0 3.0514 2.4132 0.0085 N 0 0 0 0 0 0 3.0776 3.7563 0.0419 C 0 0 0 0 0 0 2.0795 4.4737 0.1081 O 0 0 0 0 0 0 4.4731 4.3873 0.0199 C 0 0 0 0 0 0 4.3852 5.8340 -0.1858 N 0 0 0 0 0 0 4.4736 6.4266 -1.3774 C 0 0 0 0 0 0 4.6553 5.8529 -2.4505 O 0 0 0 0 0 0 4.3876 7.9468 -1.1869 C 0 0 1 0 0 0 4.4775 7.9502 0.2669 N 0 0 0 0 0 0 4.4243 6.7307 0.8025 C 0 0 0 0 0 0 4.4633 6.4949 2.0063 O 0 0 0 0 0 0 5.6266 8.6939 -1.7301 C 0 0 0 0 0 0 3.0315 8.4925 -1.7104 C 0 0 0 0 0 0 2.0529 8.9407 -0.7802 C 0 0 0 0 0 0 0.8044 9.4345 -1.1999 C 0 0 0 0 0 0 0.4980 9.4964 -2.5672 C 0 0 0 0 0 0 1.4463 9.0625 -3.5073 C 0 0 0 0 0 0 2.7000 8.5652 -3.0984 C 0 0 0 0 0 0 3.7671 8.0775 -4.3671 Cl 0 0 0 0 0 0 -1.3166 -1.7145 2.1609 H 0 0 0 0 0 0 -2.4356 -0.4539 1.6475 H 0 0 0 0 0 0 -2.8278 -2.1485 1.3647 H 0 0 0 0 0 0 -2.0388 -1.0935 -0.7617 H 0 0 0 0 0 0 -0.9299 -2.3416 -0.2548 H 0 0 0 0 0 0 1.3181 -1.7741 0.6412 H 0 0 0 0 0 0 3.1630 -0.1416 0.6351 H 0 0 0 0 0 0 0.4006 2.9393 -0.6559 H 0 0 0 0 0 0 -1.4211 1.3060 -0.6327 H 0 0 0 0 0 0 3.9523 1.9650 0.0234 H 0 0 0 0 0 0 4.9763 4.1625 0.9617 H 0 0 0 0 0 0 5.0689 3.9255 -0.7693 H 0 0 0 0 0 0 4.5188 8.7888 0.8212 H 0 0 0 0 0 0 6.5435 8.3303 -1.2642 H 0 0 0 0 0 0 5.7676 8.5672 -2.8005 H 0 0 0 0 0 0 5.5581 9.7634 -1.5321 H 0 0 0 0 0 0 2.2258 8.9076 0.2844 H 0 0 0 0 0 0 0.0782 9.7604 -0.4685 H 0 0 0 0 0 0 -0.4607 9.8714 -2.8951 H 0 0 0 0 0 0 1.2114 9.1082 -4.5607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03593708 > 16_R_17_14_21_20 > -30.1179 > 0.000125681 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03593708-4053 $$$$ ZINC03593710 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7056 0.4887 -2.6898 C 0 0 0 0 0 0 -0.4523 0.4206 -1.7984 C 0 0 0 0 0 0 0.8302 0.5011 -2.6381 C 0 0 0 0 0 0 -0.4315 1.4650 -0.6745 C 0 0 0 0 0 0 -0.9522 2.7584 -0.9165 C 0 0 0 0 0 0 -0.9532 3.7396 0.0905 C 0 0 0 0 0 0 -0.4288 3.4406 1.3579 C 0 0 0 0 0 0 0.1099 2.1672 1.6111 C 0 0 0 0 0 0 0.1341 1.1746 0.6002 C 0 0 0 0 0 0 0.6853 -0.1184 0.8343 N 0 0 0 0 0 0 1.5993 -0.5108 1.7397 C 0 0 0 0 0 0 2.1545 0.2277 2.5474 O 0 0 0 0 0 0 1.9882 -1.9866 1.6910 C 0 0 0 0 0 0 2.8899 -2.2235 0.5620 N 0 0 0 0 0 0 2.4715 -2.4815 -0.6772 C 0 0 0 0 0 0 1.2993 -2.4232 -1.0477 O 0 0 0 0 0 0 3.6764 -2.8255 -1.5618 C 0 0 2 0 0 0 4.7012 -2.6597 -0.5403 N 0 0 0 0 0 0 4.2109 -2.3884 0.6693 C 0 0 0 0 0 0 4.8833 -2.3118 1.6909 O 0 0 0 0 0 0 3.9383 -1.7644 -2.6544 C 0 0 0 0 0 0 3.5764 -4.2795 -2.0947 C 0 0 0 0 0 0 4.4519 -5.2737 -1.5768 C 0 0 0 0 0 0 4.3988 -6.6081 -2.0191 C 0 0 0 0 0 0 3.4666 -6.9868 -2.9964 C 0 0 0 0 0 0 2.5925 -6.0245 -3.5270 C 0 0 0 0 0 0 2.6363 -4.6848 -3.0920 C 0 0 0 0 0 0 1.5073 -3.6111 -3.8413 Cl 0 0 0 0 0 0 -1.7391 1.3943 -3.2946 H 0 0 0 0 0 0 -1.7312 -0.3546 -3.3806 H 0 0 0 0 0 0 -2.6157 0.4457 -2.0906 H 0 0 0 0 0 0 -0.4952 -0.5681 -1.3454 H 0 0 0 0 0 0 0.9146 1.4648 -3.1409 H 0 0 0 0 0 0 1.7144 0.3767 -2.0130 H 0 0 0 0 0 0 0.8521 -0.2796 -3.3991 H 0 0 0 0 0 0 -1.3570 3.0201 -1.8814 H 0 0 0 0 0 0 -1.3586 4.7210 -0.1095 H 0 0 0 0 0 0 -0.4327 4.1880 2.1378 H 0 0 0 0 0 0 0.5013 1.9732 2.5984 H 0 0 0 0 0 0 0.4253 -0.8306 0.1647 H 0 0 0 0 0 0 2.4626 -2.2594 2.6358 H 0 0 0 0 0 0 1.0923 -2.6047 1.6127 H 0 0 0 0 0 0 5.6823 -2.8143 -0.7053 H 0 0 0 0 0 0 4.8279 -2.0099 -3.2344 H 0 0 0 0 0 0 3.1134 -1.6516 -3.3528 H 0 0 0 0 0 0 4.0946 -0.7767 -2.2179 H 0 0 0 0 0 0 5.1867 -5.0442 -0.8204 H 0 0 0 0 0 0 5.0750 -7.3432 -1.6053 H 0 0 0 0 0 0 3.4210 -8.0105 -3.3393 H 0 0 0 0 0 0 1.8752 -6.3151 -4.2809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03593710 > 17_S_18_15_22_21 > -29.6766 > 0.000131423 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03593710-4054 $$$$ ZINC03593711 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4544 -1.8877 -2.7451 C 0 0 0 0 0 0 1.0323 -1.8920 -1.2665 C 0 0 0 0 0 0 1.7169 -3.0254 -0.4877 C 0 0 0 0 0 0 1.2796 -0.5341 -0.6004 C 0 0 0 0 0 0 2.5951 -0.0154 -0.6008 C 0 0 0 0 0 0 2.8844 1.2288 -0.0131 C 0 0 0 0 0 0 1.8570 1.9705 0.5925 C 0 0 0 0 0 0 0.5446 1.4665 0.6094 C 0 0 0 0 0 0 0.2379 0.2203 0.0097 C 0 0 0 0 0 0 -1.0779 -0.3178 0.0651 N 0 0 0 0 0 0 -2.2529 0.3326 0.0816 C 0 0 0 0 0 0 -2.3704 1.5573 0.0330 O 0 0 0 0 0 0 -3.4976 -0.5578 0.1406 C 0 0 0 0 0 0 -4.7079 0.2508 0.2948 N 0 0 0 0 0 0 -5.2849 0.5195 1.4669 C 0 0 0 0 0 0 -4.8995 0.1172 2.5639 O 0 0 0 0 0 0 -6.5526 1.3485 1.2210 C 0 0 1 0 0 0 -6.5762 1.2134 -0.2292 N 0 0 0 0 0 0 -5.4860 0.6265 -0.7229 C 0 0 0 0 0 0 -5.2801 0.4260 -1.9161 O 0 0 0 0 0 0 -7.8300 0.6746 1.7705 C 0 0 0 0 0 0 -6.3519 2.8155 1.6886 C 0 0 0 0 0 0 -6.2321 3.8481 0.7175 C 0 0 0 0 0 0 -6.0386 5.1918 1.0861 C 0 0 0 0 0 0 -5.9611 5.5432 2.4418 C 0 0 0 0 0 0 -6.0782 4.5443 3.4214 C 0 0 0 0 0 0 -6.2713 3.1948 3.0638 C 0 0 0 0 0 0 -6.4072 2.0797 4.3769 Cl 0 0 0 0 0 0 2.5255 -1.7276 -2.8670 H 0 0 0 0 0 0 1.2099 -2.8352 -3.2259 H 0 0 0 0 0 0 0.9377 -1.0993 -3.2938 H 0 0 0 0 0 0 -0.0326 -2.1154 -1.2701 H 0 0 0 0 0 0 1.3708 -3.0539 0.5460 H 0 0 0 0 0 0 1.5023 -3.9968 -0.9340 H 0 0 0 0 0 0 2.8003 -2.9041 -0.4687 H 0 0 0 0 0 0 3.3989 -0.5743 -1.0562 H 0 0 0 0 0 0 3.8945 1.6122 -0.0242 H 0 0 0 0 0 0 2.0730 2.9244 1.0509 H 0 0 0 0 0 0 -0.2196 2.0510 1.1006 H 0 0 0 0 0 0 -1.1347 -1.3212 0.0237 H 0 0 0 0 0 0 -3.5490 -1.1556 -0.7708 H 0 0 0 0 0 0 -3.3988 -1.2611 0.9692 H 0 0 0 0 0 0 -7.3124 1.5763 -0.8112 H 0 0 0 0 0 0 -7.9686 -0.3191 1.3425 H 0 0 0 0 0 0 -7.8095 0.5329 2.8481 H 0 0 0 0 0 0 -8.7169 1.2621 1.5333 H 0 0 0 0 0 0 -6.2724 3.6388 -0.3404 H 0 0 0 0 0 0 -5.9431 5.9531 0.3246 H 0 0 0 0 0 0 -5.8089 6.5731 2.7306 H 0 0 0 0 0 0 -6.0172 4.8130 4.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03593711 > 17_R_18_15_22_21 > -27.6268 > 7.92923e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03593711-4055 $$$$ ZINC03593776 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1482 4.0320 10.1798 C 0 0 0 0 0 0 -2.5582 4.0194 8.7516 C 0 0 1 0 0 0 -3.2745 3.0363 7.8162 C 0 0 0 0 0 0 -3.4271 1.8339 8.0279 O 0 0 0 0 0 0 -3.7591 3.7069 6.7700 N 0 0 0 0 0 0 -3.6284 5.0247 6.9397 C 0 0 0 0 0 0 -4.0641 5.9062 6.2054 O 0 0 0 0 0 0 -2.9897 5.2429 8.0892 N 0 0 0 0 0 0 -4.5387 3.0937 5.6935 C 0 0 0 0 0 0 -3.6286 2.6904 4.5296 C 0 0 0 0 0 0 -2.4790 3.1252 4.4688 O 0 0 0 0 0 0 -4.1839 1.8783 3.6146 N 0 0 0 0 0 0 -3.6072 1.3234 2.4374 C 0 0 0 0 0 0 -2.2144 1.1757 2.2384 C 0 0 0 0 0 0 -1.7064 0.5975 1.0586 C 0 0 0 0 0 0 -2.6123 0.1534 0.0634 C 0 0 0 0 0 0 -4.0108 0.2815 0.2508 C 0 0 0 0 0 0 -4.4903 0.8619 1.4404 C 0 0 0 0 0 0 -4.9597 -0.1294 -0.6612 O 0 0 0 0 0 0 -4.5171 -0.7086 -1.8800 C 0 0 0 0 0 0 -0.3347 0.4992 0.9587 O 0 0 0 0 0 0 0.2200 -0.0583 -0.2232 C 0 0 0 0 0 0 -1.0205 3.8114 8.6963 C 0 0 0 0 0 0 -0.2065 4.7854 8.0543 C 0 0 0 0 0 0 1.1900 4.6409 7.9660 C 0 0 0 0 0 0 1.8153 3.5148 8.5212 C 0 0 0 0 0 0 1.0360 2.5388 9.1627 C 0 0 0 0 0 0 -0.3638 2.6726 9.2563 C 0 0 0 0 0 0 -1.1889 1.3979 10.0813 Cl 0 0 0 0 0 0 -4.2126 4.2701 10.1660 H 0 0 0 0 0 0 -3.0654 3.0735 10.6857 H 0 0 0 0 0 0 -2.6522 4.7762 10.8027 H 0 0 0 0 0 0 -2.7803 6.1658 8.4309 H 0 0 0 0 0 0 -5.2962 3.7865 5.3234 H 0 0 0 0 0 0 -5.0727 2.2162 6.0620 H 0 0 0 0 0 0 -5.1569 1.6654 3.7620 H 0 0 0 0 0 0 -1.5055 1.4938 2.9883 H 0 0 0 0 0 0 -2.2335 -0.2903 -0.8418 H 0 0 0 0 0 0 -5.5582 0.9546 1.5724 H 0 0 0 0 0 0 -3.9093 -0.0096 -2.4562 H 0 0 0 0 0 0 -5.3826 -0.9707 -2.4885 H 0 0 0 0 0 0 -3.9495 -1.6233 -1.7038 H 0 0 0 0 0 0 -0.0512 0.5246 -1.1045 H 0 0 0 0 0 0 1.3072 -0.0524 -0.1467 H 0 0 0 0 0 0 -0.0946 -1.0936 -0.3612 H 0 0 0 0 0 0 -0.6302 5.6670 7.5985 H 0 0 0 0 0 0 1.7810 5.3942 7.4643 H 0 0 0 0 0 0 2.8870 3.3967 8.4529 H 0 0 0 0 0 0 1.5159 1.6700 9.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03593776 > 2_R_8_3_23_1 > -17.4222 > 8.49616e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03593776-4056 $$$$ ZINC03594371 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2941 10.1486 2.0958 C 0 0 0 0 0 0 4.4165 8.8579 1.2552 C 0 0 1 0 0 0 3.0996 8.0771 1.1521 C 0 0 0 0 0 0 2.4343 7.6693 2.1030 O 0 0 0 0 0 0 2.7625 7.9592 -0.1327 N 0 0 0 0 0 0 3.5636 8.6909 -0.9107 C 0 0 0 0 0 0 3.4501 8.8731 -2.1187 O 0 0 0 0 0 0 4.4937 9.2593 -0.1433 N 0 0 0 0 0 0 1.5399 7.3027 -0.5969 C 0 0 0 0 0 0 1.8044 5.8183 -0.8616 C 0 0 0 0 0 0 2.9386 5.4435 -1.1563 O 0 0 0 0 0 0 0.7437 5.0040 -0.7336 N 0 0 0 0 0 0 0.6717 3.5964 -0.9218 C 0 0 0 0 0 0 -0.3770 2.9093 -0.2768 C 0 0 0 0 0 0 -0.5203 1.5191 -0.4380 C 0 0 0 0 0 0 0.3761 0.8035 -1.2537 C 0 0 0 0 0 0 1.4274 1.4776 -1.9220 C 0 0 0 0 0 0 1.5616 2.8707 -1.7508 C 0 0 0 0 0 0 2.3417 0.8591 -2.7471 O 0 0 0 0 0 0 2.2532 -0.5481 -2.9129 C 0 0 0 0 0 0 5.5796 7.9212 1.6808 C 0 0 0 0 0 0 6.5718 7.5671 0.7242 C 0 0 0 0 0 0 7.6415 6.7127 1.0467 C 0 0 0 0 0 0 7.7524 6.1864 2.3417 C 0 0 0 0 0 0 6.7890 6.5209 3.3063 C 0 0 0 0 0 0 5.7120 7.3751 2.9955 C 0 0 0 0 0 0 4.5085 7.7279 4.4321 Br 0 0 0 0 0 0 3.5244 10.8096 1.6953 H 0 0 0 0 0 0 4.0157 9.9644 3.1294 H 0 0 0 0 0 0 5.2326 10.7029 2.1026 H 0 0 0 0 0 0 5.2078 9.8651 -0.5114 H 0 0 0 0 0 0 1.1794 7.7600 -1.5197 H 0 0 0 0 0 0 0.7432 7.4201 0.1394 H 0 0 0 0 0 0 -0.0963 5.4409 -0.3916 H 0 0 0 0 0 0 -1.0752 3.4386 0.3553 H 0 0 0 0 0 0 -1.3211 0.9981 0.0661 H 0 0 0 0 0 0 0.2335 -0.2615 -1.3535 H 0 0 0 0 0 0 2.3616 3.3686 -2.2783 H 0 0 0 0 0 0 2.3741 -1.0699 -1.9627 H 0 0 0 0 0 0 1.3045 -0.8368 -3.3673 H 0 0 0 0 0 0 3.0510 -0.8824 -3.5760 H 0 0 0 0 0 0 6.5359 7.9296 -0.2916 H 0 0 0 0 0 0 8.3744 6.4560 0.2947 H 0 0 0 0 0 0 8.5697 5.5265 2.5946 H 0 0 0 0 0 0 6.8715 6.1159 4.3043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594371 > 2_R_8_3_21_1 > -22.9217 > 8.31351e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03594371-4057 $$$$ ZINC03594376 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.0283 7.9142 -1.1830 C 0 0 0 0 0 0 -4.8076 8.8426 -0.9617 C 0 0 2 0 0 0 -3.5684 8.1419 -1.5161 C 0 0 0 0 0 0 -3.3131 8.0191 -2.7146 O 0 0 0 0 0 0 -2.8341 7.7065 -0.4902 N 0 0 0 0 0 0 -3.3353 8.1211 0.6798 C 0 0 0 0 0 0 -2.8393 7.9435 1.7887 O 0 0 0 0 0 0 -4.4594 8.8044 0.4469 N 0 0 0 0 0 0 -1.5394 7.0413 -0.6301 C 0 0 0 0 0 0 -1.7005 5.5201 -0.5564 C 0 0 0 0 0 0 -2.8231 5.0163 -0.5993 O 0 0 0 0 0 0 -0.5586 4.8237 -0.4304 N 0 0 0 0 0 0 -0.3732 3.4160 -0.3475 C 0 0 0 0 0 0 0.8256 2.9547 0.2340 C 0 0 0 0 0 0 1.0846 1.5751 0.3288 C 0 0 0 0 0 0 0.1533 0.6430 -0.1658 C 0 0 0 0 0 0 -1.0502 1.0863 -0.7669 C 0 0 0 0 0 0 -1.2989 2.4714 -0.8543 C 0 0 0 0 0 0 -2.0105 0.2456 -1.2869 O 0 0 0 0 0 0 -1.8017 -1.1552 -1.1893 C 0 0 0 0 0 0 -4.9719 10.2791 -1.5337 C 0 0 0 0 0 0 -6.1687 10.6139 -2.2246 C 0 0 0 0 0 0 -6.3807 11.8938 -2.7684 C 0 0 0 0 0 0 -5.3962 12.8834 -2.6373 C 0 0 0 0 0 0 -4.2039 12.5823 -1.9609 C 0 0 0 0 0 0 -3.9800 11.3038 -1.4120 C 0 0 0 0 0 0 -2.3036 11.0801 -0.5278 Br 0 0 0 0 0 0 -6.9236 8.2987 -0.6943 H 0 0 0 0 0 0 -6.2431 7.7817 -2.2446 H 0 0 0 0 0 0 -5.8502 6.9145 -0.7812 H 0 0 0 0 0 0 -4.9975 9.2446 1.1744 H 0 0 0 0 0 0 -0.8578 7.3775 0.1530 H 0 0 0 0 0 0 -1.0736 7.3024 -1.5817 H 0 0 0 0 0 0 0.2742 5.3792 -0.3246 H 0 0 0 0 0 0 1.5539 3.6525 0.6211 H 0 0 0 0 0 0 2.0016 1.2292 0.7828 H 0 0 0 0 0 0 0.3875 -0.4065 -0.0759 H 0 0 0 0 0 0 -2.2158 2.7890 -1.3280 H 0 0 0 0 0 0 -0.9076 -1.4636 -1.7326 H 0 0 0 0 0 0 -1.7228 -1.4750 -0.1494 H 0 0 0 0 0 0 -2.6512 -1.6765 -1.6304 H 0 0 0 0 0 0 -6.9637 9.8989 -2.3631 H 0 0 0 0 0 0 -7.3015 12.1143 -3.2901 H 0 0 0 0 0 0 -5.5522 13.8678 -3.0546 H 0 0 0 0 0 0 -3.4430 13.3425 -1.8601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594376 > 2_S_8_3_21_1 > -22.0678 > 9.57308e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03594376-4058 $$$$ ZINC03594391 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.8699 7.1704 1.0670 C 0 0 0 0 0 0 -0.1631 6.2643 0.4292 C 0 0 0 0 0 0 -1.4020 6.7846 0.0105 C 0 0 0 0 0 0 -2.3607 5.9395 -0.5780 C 0 0 0 0 0 0 -2.0920 4.5595 -0.7552 C 0 0 0 0 0 0 -0.8476 4.0385 -0.3337 C 0 0 0 0 0 0 0.1127 4.8934 0.2595 C 0 0 0 0 0 0 -0.6629 2.6464 -0.5468 N 0 0 0 0 0 0 0.3875 1.8514 -0.2925 C 0 0 0 0 0 0 1.4504 2.2263 0.2039 O 0 0 0 0 0 0 0.1967 0.3803 -0.6731 C 0 0 0 0 0 0 1.3484 -0.4200 -0.2579 N 0 0 0 0 0 0 2.3650 -0.7412 -1.0606 C 0 0 0 0 0 0 2.5273 -0.3868 -2.2290 O 0 0 0 0 0 0 3.3253 -1.6443 -0.2887 C 0 0 2 0 0 0 2.5320 -1.8163 0.9144 N 0 0 0 0 0 0 1.4190 -1.0772 0.9063 C 0 0 0 0 0 0 0.5923 -1.0477 1.8132 O 0 0 0 0 0 0 4.5822 -0.8148 0.0762 C 0 0 0 0 0 0 3.6195 -2.9692 -1.0475 C 0 0 0 0 0 0 4.9650 -3.2936 -1.3734 C 0 0 0 0 0 0 5.3003 -4.4744 -2.0605 C 0 0 0 0 0 0 4.2941 -5.3718 -2.4450 C 0 0 0 0 0 0 2.9565 -5.0785 -2.1377 C 0 0 0 0 0 0 2.6083 -3.8987 -1.4499 C 0 0 0 0 0 0 0.7428 -3.6705 -1.1188 Br 0 0 0 0 0 0 -2.9828 3.6688 -1.3236 O 0 0 0 0 0 0 -4.2420 4.1633 -1.7564 C 0 0 0 0 0 0 0.7915 7.1233 2.1534 H 0 0 0 0 0 0 1.8780 6.8666 0.7826 H 0 0 0 0 0 0 0.7312 8.2061 0.7560 H 0 0 0 0 0 0 -1.6236 7.8342 0.1398 H 0 0 0 0 0 0 -3.2972 6.3779 -0.8848 H 0 0 0 0 0 0 1.0681 4.5205 0.5940 H 0 0 0 0 0 0 -1.4679 2.2042 -0.9643 H 0 0 0 0 0 0 -0.7150 0.0016 -0.2078 H 0 0 0 0 0 0 0.0485 0.3072 -1.7517 H 0 0 0 0 0 0 2.7815 -2.4271 1.6740 H 0 0 0 0 0 0 5.2512 -1.3634 0.7393 H 0 0 0 0 0 0 5.1407 -0.5218 -0.8143 H 0 0 0 0 0 0 4.3161 0.1125 0.5878 H 0 0 0 0 0 0 5.7855 -2.6457 -1.1097 H 0 0 0 0 0 0 6.3335 -4.6893 -2.2948 H 0 0 0 0 0 0 4.5448 -6.2796 -2.9747 H 0 0 0 0 0 0 2.1791 -5.7673 -2.4343 H 0 0 0 0 0 0 -4.8246 3.3444 -2.1782 H 0 0 0 0 0 0 -4.8136 4.5801 -0.9260 H 0 0 0 0 0 0 -4.1276 4.9200 -2.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03594391 > 15_S_16_13_20_19 > -32.6268 > 6.46783e-05 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03594391-4059 $$$$ ZINC03594393 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.2480 9.7605 -1.2115 C 0 0 0 0 0 0 8.3126 9.4758 -2.3686 C 0 0 0 0 0 0 8.3733 10.2552 -3.5389 C 0 0 0 0 0 0 7.5048 9.9862 -4.6128 C 0 0 0 0 0 0 6.5625 8.9311 -4.5297 C 0 0 0 0 0 0 6.5037 8.1488 -3.3541 C 0 0 0 0 0 0 7.3811 8.4231 -2.2772 C 0 0 0 0 0 0 5.5323 7.1125 -3.3566 N 0 0 0 0 0 0 5.1994 6.2197 -2.4120 C 0 0 0 0 0 0 5.7254 6.1408 -1.3016 O 0 0 0 0 0 0 4.0804 5.2476 -2.7990 C 0 0 0 0 0 0 3.6498 4.4584 -1.6438 N 0 0 0 0 0 0 2.6341 4.7930 -0.8466 C 0 0 0 0 0 0 1.9712 5.8254 -0.9300 O 0 0 0 0 0 0 2.4057 3.6689 0.1739 C 0 0 1 0 0 0 3.4808 2.7925 -0.2726 N 0 0 0 0 0 0 4.1189 3.2438 -1.3518 C 0 0 0 0 0 0 4.9840 2.6236 -1.9627 O 0 0 0 0 0 0 2.7394 4.0974 1.6205 C 0 0 0 0 0 0 0.9986 3.0345 -0.0029 C 0 0 0 0 0 0 0.8906 1.7337 -0.5702 C 0 0 0 0 0 0 -0.3550 1.1100 -0.7652 C 0 0 0 0 0 0 -1.5351 1.7712 -0.3959 C 0 0 0 0 0 0 -1.4583 3.0541 0.1686 C 0 0 0 0 0 0 -0.2167 3.6899 0.3699 C 0 0 0 0 0 0 -0.3080 5.4219 1.1625 Br 0 0 0 0 0 0 5.6792 8.6068 -5.5420 O 0 0 0 0 0 0 5.7008 9.3893 -6.7272 C 0 0 0 0 0 0 10.1228 9.1123 -1.2671 H 0 0 0 0 0 0 9.5857 10.7971 -1.2236 H 0 0 0 0 0 0 8.7487 9.5812 -0.2586 H 0 0 0 0 0 0 9.0868 11.0627 -3.6191 H 0 0 0 0 0 0 7.5841 10.6069 -5.4914 H 0 0 0 0 0 0 7.3593 7.8393 -1.3703 H 0 0 0 0 0 0 5.0102 7.0688 -4.2187 H 0 0 0 0 0 0 4.4400 4.5952 -3.5964 H 0 0 0 0 0 0 3.2395 5.8083 -3.2108 H 0 0 0 0 0 0 3.6831 1.9008 0.1470 H 0 0 0 0 0 0 2.5973 3.2732 2.3192 H 0 0 0 0 0 0 3.7773 4.4243 1.7040 H 0 0 0 0 0 0 2.1431 4.9346 1.9713 H 0 0 0 0 0 0 1.7606 1.1755 -0.8802 H 0 0 0 0 0 0 -0.4039 0.1220 -1.2014 H 0 0 0 0 0 0 -2.4955 1.2986 -0.5436 H 0 0 0 0 0 0 -2.3657 3.5652 0.4557 H 0 0 0 0 0 0 6.6666 9.3244 -7.2302 H 0 0 0 0 0 0 4.9448 9.0169 -7.4183 H 0 0 0 0 0 0 5.4698 10.4350 -6.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03594393 > 15_R_16_13_20_19 > -33.1196 > 7.21287e-05 > 1 > 15_R_16_13_20_19 > 15_R_16_13_20_19 > ZINC03594393-4060 $$$$ ZINC03594438 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8303 -0.6944 -10.8365 C 0 0 0 0 0 0 3.9225 0.0124 -9.4656 C 0 0 1 0 0 0 3.3613 -0.8303 -8.3125 C 0 0 0 0 0 0 2.2253 -1.2988 -8.2587 O 0 0 0 0 0 0 4.3214 -1.0231 -7.4071 N 0 0 0 0 0 0 5.5001 -0.5834 -7.8534 C 0 0 0 0 0 0 6.5876 -0.7071 -7.2983 O 0 0 0 0 0 0 5.3190 -0.0289 -9.0519 N 0 0 0 0 0 0 4.1522 -1.8180 -6.1897 C 0 0 0 0 0 0 3.7502 -0.9250 -5.0120 C 0 0 0 0 0 0 3.8438 0.2985 -5.1082 O 0 0 0 0 0 0 3.3295 -1.5726 -3.9123 N 0 0 0 0 0 0 2.8824 -1.0410 -2.6718 C 0 0 0 0 0 0 2.4082 0.2818 -2.5088 C 0 0 0 0 0 0 1.9624 0.7259 -1.2495 C 0 0 0 0 0 0 1.9712 -0.1318 -0.1332 C 0 0 0 0 0 0 2.4347 -1.4595 -0.2996 C 0 0 0 0 0 0 2.8807 -1.9068 -1.5584 C 0 0 0 0 0 0 1.5173 0.3894 1.0584 O 0 0 0 0 0 0 1.5256 -0.4495 2.2038 C 0 0 0 0 0 0 3.3267 1.4463 -9.4405 C 0 0 0 0 0 0 4.1546 2.5360 -9.0505 C 0 0 0 0 0 0 3.6684 3.8546 -8.9961 C 0 0 0 0 0 0 2.3343 4.1243 -9.3334 C 0 0 0 0 0 0 1.4955 3.0687 -9.7241 C 0 0 0 0 0 0 1.9704 1.7431 -9.7820 C 0 0 0 0 0 0 0.6948 0.4426 -10.3461 Br 0 0 0 0 0 0 4.3453 -1.6560 -10.8209 H 0 0 0 0 0 0 2.8105 -0.9115 -11.1410 H 0 0 0 0 0 0 4.2854 -0.0902 -11.6211 H 0 0 0 0 0 0 6.0717 0.3685 -9.5885 H 0 0 0 0 0 0 5.0780 -2.3376 -5.9373 H 0 0 0 0 0 0 3.3938 -2.5883 -6.3398 H 0 0 0 0 0 0 3.3721 -2.5770 -3.9626 H 0 0 0 0 0 0 2.3679 0.9744 -3.3360 H 0 0 0 0 0 0 1.6059 1.7394 -1.1389 H 0 0 0 0 0 0 2.4577 -2.1560 0.5239 H 0 0 0 0 0 0 3.2288 -2.9245 -1.6551 H 0 0 0 0 0 0 0.8815 -1.3189 2.0657 H 0 0 0 0 0 0 2.5357 -0.7815 2.4475 H 0 0 0 0 0 0 1.1467 0.1080 3.0603 H 0 0 0 0 0 0 5.1862 2.3923 -8.7682 H 0 0 0 0 0 0 4.3209 4.6596 -8.6880 H 0 0 0 0 0 0 1.9537 5.1346 -9.2902 H 0 0 0 0 0 0 0.4672 3.2736 -9.9837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594438 > 2_R_8_3_21_1 > -28.4513 > 7.96438e-05 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03594438-4061 $$$$ ZINC03594440 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.0313 8.1749 -1.2269 C 0 0 0 0 0 0 -4.8055 9.0910 -0.9839 C 0 0 2 0 0 0 -3.5665 8.3864 -1.5336 C 0 0 0 0 0 0 -3.3012 8.2728 -2.7308 O 0 0 0 0 0 0 -2.8450 7.9354 -0.5053 N 0 0 0 0 0 0 -3.3547 8.3413 0.6641 C 0 0 0 0 0 0 -2.8709 8.1479 1.7757 O 0 0 0 0 0 0 -4.4715 9.0351 0.4276 N 0 0 0 0 0 0 -1.5525 7.2647 -0.6395 C 0 0 0 0 0 0 -1.7217 5.7438 -0.5806 C 0 0 0 0 0 0 -2.8451 5.2455 -0.6566 O 0 0 0 0 0 0 -0.5858 5.0419 -0.4315 N 0 0 0 0 0 0 -0.4046 3.6342 -0.3527 C 0 0 0 0 0 0 -1.3348 2.6943 -0.8548 C 0 0 0 0 0 0 -1.0717 1.3147 -0.7588 C 0 0 0 0 0 0 0.1175 0.8424 -0.1718 C 0 0 0 0 0 0 1.0538 1.7843 0.3198 C 0 0 0 0 0 0 0.7938 3.1652 0.2244 C 0 0 0 0 0 0 0.2893 -0.5233 -0.1209 O 0 0 0 0 0 0 1.4705 -1.0286 0.4835 C 0 0 0 0 0 0 -4.9529 10.5348 -1.5420 C 0 0 0 0 0 0 -6.1405 10.8867 -2.2401 C 0 0 0 0 0 0 -6.3372 12.1740 -2.7722 C 0 0 0 0 0 0 -5.3460 13.1540 -2.6216 C 0 0 0 0 0 0 -4.1624 12.8361 -1.9376 C 0 0 0 0 0 0 -3.9540 11.5501 -1.4003 C 0 0 0 0 0 0 -2.2876 11.3034 -0.5032 Br 0 0 0 0 0 0 -6.9283 8.5613 -0.7426 H 0 0 0 0 0 0 -6.2369 8.0556 -2.2919 H 0 0 0 0 0 0 -5.8651 7.1696 -0.8342 H 0 0 0 0 0 0 -5.0132 9.4722 1.1544 H 0 0 0 0 0 0 -0.8762 7.5912 0.1523 H 0 0 0 0 0 0 -1.0769 7.5315 -1.5847 H 0 0 0 0 0 0 0.2462 5.5945 -0.3053 H 0 0 0 0 0 0 -2.2551 3.0064 -1.3254 H 0 0 0 0 0 0 -1.7924 0.6080 -1.1431 H 0 0 0 0 0 0 1.9809 1.4729 0.7752 H 0 0 0 0 0 0 1.5255 3.8603 0.6087 H 0 0 0 0 0 0 2.3631 -0.7009 -0.0510 H 0 0 0 0 0 0 1.5433 -0.7278 1.5295 H 0 0 0 0 0 0 1.4511 -2.1180 0.4548 H 0 0 0 0 0 0 -6.9401 10.1799 -2.3935 H 0 0 0 0 0 0 -7.2514 12.4075 -3.2998 H 0 0 0 0 0 0 -5.4902 14.1440 -3.0298 H 0 0 0 0 0 0 -3.3965 13.5889 -1.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594440 > 2_S_8_3_21_1 > -27.6792 > 6.52131e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03594440-4062 $$$$ ZINC03594460 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7115 2.8037 -0.4533 C 0 0 0 0 0 0 0.1725 1.8922 0.3994 C 0 0 0 0 0 0 -0.3400 1.8885 1.7237 O 0 0 0 0 0 0 0.3089 1.1283 2.6782 C 0 0 0 0 0 0 1.4583 0.3415 2.4155 C 0 0 0 0 0 0 2.0617 -0.4059 3.4441 C 0 0 0 0 0 0 1.5252 -0.3762 4.7433 C 0 0 0 0 0 0 0.3848 0.4007 5.0167 C 0 0 0 0 0 0 -0.2267 1.1550 3.9862 C 0 0 0 0 0 0 -1.3777 1.9687 4.1588 N 0 0 0 0 0 0 -2.1200 2.2182 5.2480 C 0 0 0 0 0 0 -1.9116 1.7427 6.3648 O 0 0 0 0 0 0 -3.3017 3.1667 5.0269 C 0 0 0 0 0 0 -3.9731 3.4678 6.2908 N 0 0 0 0 0 0 -5.0613 2.8324 6.7302 C 0 0 0 0 0 0 -5.6329 1.8832 6.1925 O 0 0 0 0 0 0 -5.5061 3.4817 8.0395 C 0 0 2 0 0 0 -4.5705 4.5913 8.0531 N 0 0 0 0 0 0 -3.6902 4.5337 7.0498 C 0 0 0 0 0 0 -2.7981 5.3539 6.8538 O 0 0 0 0 0 0 -5.1390 2.5264 9.2029 C 0 0 0 0 0 0 -6.9993 3.9137 8.0004 C 0 0 0 0 0 0 -7.8943 3.3918 8.9743 C 0 0 0 0 0 0 -9.2572 3.7393 8.9944 C 0 0 0 0 0 0 -9.7695 4.6242 8.0352 C 0 0 0 0 0 0 -8.9104 5.1553 7.0607 C 0 0 0 0 0 0 -7.5433 4.8146 7.0304 C 0 0 0 0 0 0 -6.5312 5.6349 5.6359 Br 0 0 0 0 0 0 -0.3562 2.8391 -1.4833 H 0 0 0 0 0 0 -1.7419 2.4478 -0.4665 H 0 0 0 0 0 0 -0.7126 3.8221 -0.0643 H 0 0 0 0 0 0 0.1661 0.8828 -0.0151 H 0 0 0 0 0 0 1.1990 2.2621 0.3883 H 0 0 0 0 0 0 1.8989 0.2930 1.4320 H 0 0 0 0 0 0 2.9376 -1.0032 3.2361 H 0 0 0 0 0 0 1.9868 -0.9492 5.5345 H 0 0 0 0 0 0 0.0018 0.3987 6.0252 H 0 0 0 0 0 0 -1.6638 2.4279 3.3070 H 0 0 0 0 0 0 -2.9453 4.0861 4.5591 H 0 0 0 0 0 0 -3.9987 2.7098 4.3224 H 0 0 0 0 0 0 -4.5796 5.3305 8.7357 H 0 0 0 0 0 0 -5.3128 2.9870 10.1755 H 0 0 0 0 0 0 -5.7092 1.5973 9.1528 H 0 0 0 0 0 0 -4.0859 2.2398 9.1695 H 0 0 0 0 0 0 -7.5658 2.7048 9.7375 H 0 0 0 0 0 0 -9.9109 3.3222 9.7477 H 0 0 0 0 0 0 -10.8159 4.8936 8.0440 H 0 0 0 0 0 0 -9.3029 5.8360 6.3195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03594460 > 17_S_18_15_22_21 > -34.2479 > 6.50893e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03594460-4063 $$$$ ZINC03594462 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.7168 0.5311 2.4287 C 0 0 0 0 0 0 2.1939 0.6337 2.3285 C 0 0 0 0 0 0 1.8570 1.9838 2.0456 O 0 0 0 0 0 0 0.5226 2.3112 1.8963 C 0 0 0 0 0 0 -0.5396 1.3824 2.0316 C 0 0 0 0 0 0 -1.8745 1.7959 1.8648 C 0 0 0 0 0 0 -2.1630 3.1382 1.5623 C 0 0 0 0 0 0 -1.1177 4.0696 1.4257 C 0 0 0 0 0 0 0.2275 3.6597 1.5915 C 0 0 0 0 0 0 1.3514 4.5199 1.4748 N 0 0 0 0 0 0 1.4282 5.8264 1.1798 C 0 0 0 0 0 0 0.4613 6.5528 0.9504 O 0 0 0 0 0 0 2.8455 6.4059 1.1457 C 0 0 0 0 0 0 2.8431 7.7503 0.5663 N 0 0 0 0 0 0 3.0794 8.0104 -0.7203 C 0 0 0 0 0 0 3.3419 7.1739 -1.5828 O 0 0 0 0 0 0 3.0409 9.5289 -0.9389 C 0 0 1 0 0 0 2.9800 9.9090 0.4663 N 0 0 0 0 0 0 2.8196 8.8725 1.2887 C 0 0 0 0 0 0 2.7232 8.9590 2.5091 O 0 0 0 0 0 0 4.3609 10.0947 -1.5088 C 0 0 0 0 0 0 1.7702 9.9395 -1.7318 C 0 0 0 0 0 0 0.7211 10.6240 -1.0568 C 0 0 0 0 0 0 -0.4585 11.0105 -1.7182 C 0 0 0 0 0 0 -0.6240 10.7242 -3.0808 C 0 0 0 0 0 0 0.3958 10.0517 -3.7724 C 0 0 0 0 0 0 1.5821 9.6587 -3.1211 C 0 0 0 0 0 0 2.8612 8.7695 -4.2210 Br 0 0 0 0 0 0 4.0252 -0.4917 2.6455 H 0 0 0 0 0 0 4.1908 0.8327 1.4944 H 0 0 0 0 0 0 4.1003 1.1721 3.2227 H 0 0 0 0 0 0 1.7424 0.3170 3.2701 H 0 0 0 0 0 0 1.8336 -0.0240 1.5359 H 0 0 0 0 0 0 -0.3587 0.3446 2.2636 H 0 0 0 0 0 0 -2.6788 1.0820 1.9692 H 0 0 0 0 0 0 -3.1871 3.4579 1.4338 H 0 0 0 0 0 0 -1.3778 5.0906 1.1935 H 0 0 0 0 0 0 2.2265 4.0431 1.6328 H 0 0 0 0 0 0 3.2417 6.4250 2.1622 H 0 0 0 0 0 0 3.4956 5.7436 0.5716 H 0 0 0 0 0 0 3.0024 10.8621 0.7879 H 0 0 0 0 0 0 5.2057 9.8544 -0.8619 H 0 0 0 0 0 0 4.6149 9.6934 -2.4857 H 0 0 0 0 0 0 4.3155 11.1797 -1.6013 H 0 0 0 0 0 0 0.7833 10.8629 -0.0063 H 0 0 0 0 0 0 -1.2405 11.5224 -1.1749 H 0 0 0 0 0 0 -1.5293 11.0151 -3.5939 H 0 0 0 0 0 0 0.2706 9.8291 -4.8219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03594462 > 17_R_18_15_22_21 > -35.1222 > 9.66247e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03594462-4064 $$$$ ZINC03594512 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3163 1.4595 -1.4237 C 0 0 0 0 0 0 -1.8836 1.5341 -1.9730 C 0 0 0 0 0 0 -1.8695 1.9075 -3.4645 C 0 0 0 0 0 0 -1.0196 2.4873 -1.1401 C 0 0 0 0 0 0 -1.3230 3.8681 -1.1690 C 0 0 0 0 0 0 -0.5612 4.7936 -0.4339 C 0 0 0 0 0 0 0.5152 4.3462 0.3494 C 0 0 0 0 0 0 0.8263 2.9758 0.3963 C 0 0 0 0 0 0 0.0743 2.0352 -0.3492 C 0 0 0 0 0 0 0.3534 0.6428 -0.2685 N 0 0 0 0 0 0 1.5342 0.0316 -0.0804 C 0 0 0 0 0 0 2.6091 0.6193 0.0487 O 0 0 0 0 0 0 1.4849 -1.4986 -0.0541 C 0 0 0 0 0 0 2.8327 -2.0612 0.0174 N 0 0 0 0 0 0 3.5394 -2.4412 -1.0488 C 0 0 0 0 0 0 3.2089 -2.3345 -2.2305 O 0 0 0 0 0 0 4.8561 -3.0474 -0.5672 C 0 0 2 0 0 0 4.5848 -3.0340 0.8586 N 0 0 0 0 0 0 3.4277 -2.4362 1.1566 C 0 0 0 0 0 0 2.9837 -2.2982 2.2927 O 0 0 0 0 0 0 5.9902 -2.0310 -0.8529 C 0 0 0 0 0 0 5.0948 -4.4683 -1.1519 C 0 0 0 0 0 0 6.2761 -4.7155 -1.9036 C 0 0 0 0 0 0 6.5527 -5.9768 -2.4617 C 0 0 0 0 0 0 5.6507 -7.0354 -2.2839 C 0 0 0 0 0 0 4.4757 -6.8216 -1.5468 C 0 0 0 0 0 0 4.1877 -5.5625 -0.9830 C 0 0 0 0 0 0 2.5467 -5.4612 -0.0141 Br 0 0 0 0 0 0 -3.8184 2.4259 -1.4748 H 0 0 0 0 0 0 -3.9181 0.7457 -1.9868 H 0 0 0 0 0 0 -3.3188 1.1419 -0.3804 H 0 0 0 0 0 0 -1.4781 0.5256 -1.9233 H 0 0 0 0 0 0 -2.4303 1.1833 -4.0558 H 0 0 0 0 0 0 -2.3088 2.8879 -3.6478 H 0 0 0 0 0 0 -0.8493 1.9248 -3.8503 H 0 0 0 0 0 0 -2.1502 4.2297 -1.7613 H 0 0 0 0 0 0 -0.8046 5.8457 -0.4690 H 0 0 0 0 0 0 1.1013 5.0511 0.9208 H 0 0 0 0 0 0 1.6475 2.6599 1.0231 H 0 0 0 0 0 0 -0.4277 0.0350 -0.4488 H 0 0 0 0 0 0 0.8903 -1.8212 0.8021 H 0 0 0 0 0 0 0.9698 -1.8611 -0.9452 H 0 0 0 0 0 0 5.1930 -3.4331 1.5538 H 0 0 0 0 0 0 6.9369 -2.3463 -0.4141 H 0 0 0 0 0 0 6.1367 -1.8855 -1.9244 H 0 0 0 0 0 0 5.7602 -1.0466 -0.4400 H 0 0 0 0 0 0 7.0093 -3.9448 -2.0797 H 0 0 0 0 0 0 7.4595 -6.1300 -3.0299 H 0 0 0 0 0 0 5.8566 -8.0061 -2.7115 H 0 0 0 0 0 0 3.7785 -7.6352 -1.4095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03594512 > 17_S_18_15_22_21 > -26.7356 > 0.000117816 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03594512-4065 $$$$ ZINC03594514 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.8975 -1.2585 -4.0627 C 0 0 0 0 0 0 0.7245 -1.3331 -2.5366 C 0 0 0 0 0 0 1.5825 -2.4514 -1.9257 C 0 0 0 0 0 0 1.0108 0.0144 -1.8651 C 0 0 0 0 0 0 2.2813 0.6045 -2.0581 C 0 0 0 0 0 0 2.6017 1.8434 -1.4752 C 0 0 0 0 0 0 1.6526 2.5076 -0.6813 C 0 0 0 0 0 0 0.3871 1.9318 -0.4719 C 0 0 0 0 0 0 0.0477 0.6904 -1.0639 C 0 0 0 0 0 0 -1.2131 0.0792 -0.8174 N 0 0 0 0 0 0 -2.4000 0.6630 -0.5845 C 0 0 0 0 0 0 -2.5839 1.8804 -0.5642 O 0 0 0 0 0 0 -3.5729 -0.2958 -0.3602 C 0 0 0 0 0 0 -4.7786 0.4402 0.0236 N 0 0 0 0 0 0 -5.1638 0.6409 1.2846 C 0 0 0 0 0 0 -4.5799 0.2272 2.2849 O 0 0 0 0 0 0 -6.4919 1.4098 1.2853 C 0 0 1 0 0 0 -6.7501 1.3194 -0.1458 N 0 0 0 0 0 0 -5.7320 0.8059 -0.8359 C 0 0 0 0 0 0 -5.7191 0.6544 -2.0537 O 0 0 0 0 0 0 -7.6317 0.6540 2.0044 C 0 0 0 0 0 0 -6.2827 2.8701 1.7709 C 0 0 0 0 0 0 -6.3698 3.9342 0.8301 C 0 0 0 0 0 0 -6.1775 5.2754 1.2075 C 0 0 0 0 0 0 -5.8931 5.5940 2.5431 C 0 0 0 0 0 0 -5.8035 4.5643 3.4930 C 0 0 0 0 0 0 -5.9934 3.2165 3.1275 C 0 0 0 0 0 0 -5.8481 1.9563 4.5513 Br 0 0 0 0 0 0 1.9249 -1.0359 -4.3503 H 0 0 0 0 0 0 0.6242 -2.2022 -4.5354 H 0 0 0 0 0 0 0.2596 -0.4826 -4.4880 H 0 0 0 0 0 0 -0.3142 -1.6146 -2.3764 H 0 0 0 0 0 0 1.4126 -2.5318 -0.8515 H 0 0 0 0 0 0 1.3455 -3.4184 -2.3702 H 0 0 0 0 0 0 2.6470 -2.2712 -2.0778 H 0 0 0 0 0 0 3.0259 0.1056 -2.6602 H 0 0 0 0 0 0 3.5762 2.2820 -1.6346 H 0 0 0 0 0 0 1.8939 3.4568 -0.2256 H 0 0 0 0 0 0 -0.3138 2.4572 0.1602 H 0 0 0 0 0 0 -1.2264 -0.9241 -0.8890 H 0 0 0 0 0 0 -3.7454 -0.8648 -1.2752 H 0 0 0 0 0 0 -3.3046 -1.0199 0.4109 H 0 0 0 0 0 0 -7.5897 1.6598 -0.5836 H 0 0 0 0 0 0 -7.7951 -0.3293 1.5611 H 0 0 0 0 0 0 -7.4312 0.4729 3.0565 H 0 0 0 0 0 0 -8.5701 1.2044 1.9391 H 0 0 0 0 0 0 -6.5743 3.7534 -0.2139 H 0 0 0 0 0 0 -6.2423 6.0604 0.4670 H 0 0 0 0 0 0 -5.7407 6.6220 2.8387 H 0 0 0 0 0 0 -5.5836 4.8068 4.5223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03594514 > 17_R_18_15_22_21 > -27.4959 > 0.000104094 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03594514-4066 $$$$ ZINC03594523 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.3064 10.1747 -1.6958 C 0 0 0 0 0 0 3.0278 9.5884 -1.0562 C 0 0 1 0 0 0 3.0738 8.0620 -0.9051 C 0 0 0 0 0 0 3.2684 7.2617 -1.8185 O 0 0 0 0 0 0 2.9297 7.7482 0.3832 N 0 0 0 0 0 0 2.9643 8.8388 1.1520 C 0 0 0 0 0 0 2.9563 8.8737 2.3787 O 0 0 0 0 0 0 3.0705 9.9089 0.3644 N 0 0 0 0 0 0 2.9665 6.3802 0.9033 C 0 0 0 0 0 0 1.5523 5.8034 1.0168 C 0 0 0 0 0 0 0.5753 6.5397 0.8801 O 0 0 0 0 0 0 1.4897 4.4877 1.2724 N 0 0 0 0 0 0 0.3721 3.6272 1.4390 C 0 0 0 0 0 0 -0.9792 4.0431 1.3596 C 0 0 0 0 0 0 -2.0182 3.1118 1.5390 C 0 0 0 0 0 0 -1.7174 1.7632 1.7981 C 0 0 0 0 0 0 -0.3765 1.3434 1.8781 C 0 0 0 0 0 0 0.6796 2.2719 1.6991 C 0 0 0 0 0 0 2.0185 1.9359 1.7634 O 0 0 0 0 0 0 2.3587 0.5783 2.0057 C 0 0 0 0 0 0 1.7055 10.0353 -1.7372 C 0 0 0 0 0 0 0.7117 10.6934 -0.9599 C 0 0 0 0 0 0 -0.5104 11.1104 -1.5174 C 0 0 0 0 0 0 -0.7754 10.8823 -2.8754 C 0 0 0 0 0 0 0.1881 10.2371 -3.6665 C 0 0 0 0 0 0 1.4161 9.8139 -3.1198 C 0 0 0 0 0 0 2.6076 8.9689 -4.3457 Br 0 0 0 0 0 0 5.1943 9.9051 -1.1224 H 0 0 0 0 0 0 4.4869 9.8146 -2.7045 H 0 0 0 0 0 0 4.2604 11.2628 -1.7390 H 0 0 0 0 0 0 3.1212 10.8474 0.7233 H 0 0 0 0 0 0 3.4363 6.3551 1.8879 H 0 0 0 0 0 0 3.5690 5.7410 0.2556 H 0 0 0 0 0 0 2.3716 4.0052 1.3580 H 0 0 0 0 0 0 -1.2493 5.0687 1.1618 H 0 0 0 0 0 0 -3.0468 3.4364 1.4765 H 0 0 0 0 0 0 -2.5167 1.0494 1.9354 H 0 0 0 0 0 0 -0.1862 0.3006 2.0786 H 0 0 0 0 0 0 3.4437 0.4758 2.0188 H 0 0 0 0 0 0 1.9848 0.2398 2.9730 H 0 0 0 0 0 0 1.9763 -0.0752 1.2204 H 0 0 0 0 0 0 0.8508 10.8875 0.0924 H 0 0 0 0 0 0 -1.2483 11.6009 -0.8981 H 0 0 0 0 0 0 -1.7137 11.1969 -3.3090 H 0 0 0 0 0 0 -0.0138 10.0593 -4.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594523 > 2_R_8_3_21_1 > -32.948 > 0.000102852 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03594523-4067 $$$$ ZINC03594525 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8087 -4.6476 -1.6747 C 0 0 0 0 0 0 -0.5151 -4.2416 -0.9791 C 0 0 2 0 0 0 -0.7741 -2.7647 -1.2706 C 0 0 0 0 0 0 -1.1547 -2.3237 -2.3558 O 0 0 0 0 0 0 -0.5205 -2.0638 -0.1636 N 0 0 0 0 0 0 -0.2469 -2.8677 0.8713 C 0 0 0 0 0 0 -0.0475 -2.5218 2.0321 O 0 0 0 0 0 0 -0.2627 -4.1342 0.4461 N 0 0 0 0 0 0 -0.7215 -0.6201 -0.0433 C 0 0 0 0 0 0 0.5861 0.1367 -0.2940 C 0 0 0 0 0 0 1.5947 -0.4758 -0.6464 O 0 0 0 0 0 0 0.5227 1.4633 -0.1042 N 0 0 0 0 0 0 1.5168 2.4687 -0.2385 C 0 0 0 0 0 0 2.8567 2.2247 -0.6263 C 0 0 0 0 0 0 3.7687 3.2907 -0.7306 C 0 0 0 0 0 0 3.3517 4.6036 -0.4496 C 0 0 0 0 0 0 2.0215 4.8528 -0.0636 C 0 0 0 0 0 0 1.0928 3.7873 0.0452 C 0 0 0 0 0 0 -0.2275 3.9528 0.4177 O 0 0 0 0 0 0 -0.6820 5.2656 0.7139 C 0 0 0 0 0 0 -1.7378 -5.1321 -1.3398 C 0 0 0 0 0 0 -1.5690 -6.1901 -2.2746 C 0 0 0 0 0 0 -2.6334 -7.0312 -2.6466 C 0 0 0 0 0 0 -3.9065 -6.8382 -2.0921 C 0 0 0 0 0 0 -4.1040 -5.8014 -1.1670 C 0 0 0 0 0 0 -3.0455 -4.9524 -0.7865 C 0 0 0 0 0 0 -3.5016 -3.6020 0.4824 Br 0 0 0 0 0 0 1.1180 -5.6561 -1.3998 H 0 0 0 0 0 0 0.7220 -4.5960 -2.7613 H 0 0 0 0 0 0 1.6268 -3.9777 -1.4021 H 0 0 0 0 0 0 -0.1196 -4.9215 1.0561 H 0 0 0 0 0 0 -1.0985 -0.3721 0.9504 H 0 0 0 0 0 0 -1.4741 -0.2776 -0.7555 H 0 0 0 0 0 0 -0.3713 1.8316 0.1845 H 0 0 0 0 0 0 3.2135 1.2314 -0.8495 H 0 0 0 0 0 0 4.7895 3.0970 -1.0270 H 0 0 0 0 0 0 4.0536 5.4210 -0.5303 H 0 0 0 0 0 0 1.7397 5.8733 0.1435 H 0 0 0 0 0 0 -1.7355 5.2279 0.9909 H 0 0 0 0 0 0 -0.1363 5.6966 1.5544 H 0 0 0 0 0 0 -0.5930 5.9233 -0.1518 H 0 0 0 0 0 0 -0.6174 -6.3906 -2.7401 H 0 0 0 0 0 0 -2.4711 -7.8250 -3.3623 H 0 0 0 0 0 0 -4.7287 -7.4795 -2.3753 H 0 0 0 0 0 0 -5.0843 -5.6494 -0.7395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03594525 > 2_S_8_3_21_1 > -32.0674 > 0.000165259 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03594525-4068 $$$$ ZINC03594968 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.5717 7.4353 7.1324 C 0 0 0 0 0 0 -3.2066 6.6896 5.9795 O 0 0 0 0 0 0 -4.0198 5.6417 5.5939 C 0 0 0 0 0 0 -5.2036 5.2692 6.2788 C 0 0 0 0 0 0 -5.9797 4.1874 5.8231 C 0 0 0 0 0 0 -5.5845 3.4669 4.6830 C 0 0 0 0 0 0 -4.4118 3.8268 3.9947 C 0 0 0 0 0 0 -3.6255 4.9155 4.4465 C 0 0 0 0 0 0 -2.4261 5.3575 3.8241 N 0 0 0 0 0 0 -1.7921 4.9074 2.7307 C 0 0 0 0 0 0 -2.1808 3.9707 2.0333 O 0 0 0 0 0 0 -0.5030 5.6515 2.3674 C 0 0 0 0 0 0 0.1960 4.9726 1.2761 N 0 0 0 0 0 0 1.1716 4.0805 1.4531 C 0 0 0 0 0 0 1.6426 3.7073 2.5290 O 0 0 0 0 0 0 1.6647 3.6387 0.0782 C 0 0 1 0 0 0 3.2060 3.7152 -0.0918 C 0 0 0 0 0 0 3.7285 2.2601 0.0042 C 0 0 0 0 0 0 2.4986 1.4199 -0.2244 C 0 0 0 0 0 0 1.3392 2.1871 -0.1823 C 0 0 0 0 0 0 0.0720 1.6062 -0.3833 C 0 0 0 0 0 0 0.0052 0.2158 -0.6202 C 0 0 0 0 0 0 1.1856 -0.5642 -0.6585 C 0 0 0 0 0 0 2.4492 0.0351 -0.4607 C 0 0 0 0 0 0 0.9198 4.5742 -0.7369 N 0 0 0 0 0 0 0.0627 5.2991 -0.0159 C 0 0 0 0 0 0 -0.6905 6.1513 -0.4774 O 0 0 0 0 0 0 -6.5407 2.1417 4.1315 Cl 0 0 0 0 0 0 -2.8329 8.2181 7.3037 H 0 0 0 0 0 0 -4.5404 7.9202 7.0038 H 0 0 0 0 0 0 -3.5966 6.8063 8.0233 H 0 0 0 0 0 0 -5.5408 5.7962 7.1576 H 0 0 0 0 0 0 -6.8810 3.9068 6.3482 H 0 0 0 0 0 0 -4.1424 3.2480 3.1254 H 0 0 0 0 0 0 -1.9982 6.1379 4.2999 H 0 0 0 0 0 0 0.1377 5.7174 3.2483 H 0 0 0 0 0 0 -0.7524 6.6755 2.0849 H 0 0 0 0 0 0 3.4345 4.0936 -1.0884 H 0 0 0 0 0 0 3.6956 4.3803 0.6213 H 0 0 0 0 0 0 4.1206 2.0486 0.9999 H 0 0 0 0 0 0 4.5053 2.0480 -0.7309 H 0 0 0 0 0 0 -0.8290 2.2032 -0.3452 H 0 0 0 0 0 0 -0.9556 -0.2554 -0.7691 H 0 0 0 0 0 0 1.1189 -1.6273 -0.8387 H 0 0 0 0 0 0 3.3522 -0.5573 -0.4893 H 0 0 0 0 0 0 0.9660 4.6033 -1.7415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC03594968 > 16_R_25_14_20_17 > -27.2167 > 0.000123568 > 1 > 16_R_25_14_20_17 > 16_R_25_14_20_17 > ZINC03594968-4069 $$$$ ZINC03594970 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.0781 -6.5247 -6.1720 C 0 0 0 0 0 0 -2.4597 -5.9220 -5.0439 O 0 0 0 0 0 0 -1.4564 -6.6184 -4.3983 C 0 0 0 0 0 0 -1.0104 -7.9048 -4.7923 C 0 0 0 0 0 0 0.0191 -8.5501 -4.0824 C 0 0 0 0 0 0 0.6137 -7.9210 -2.9751 C 0 0 0 0 0 0 0.1798 -6.6444 -2.5743 C 0 0 0 0 0 0 -0.8569 -5.9886 -3.2832 C 0 0 0 0 0 0 -1.3655 -4.7008 -2.9605 N 0 0 0 0 0 0 -1.0355 -3.8533 -1.9741 C 0 0 0 0 0 0 -0.1771 -4.0747 -1.1203 O 0 0 0 0 0 0 -1.8172 -2.5357 -1.9528 C 0 0 0 0 0 0 -1.2596 -1.6195 -0.9578 N 0 0 0 0 0 0 -0.3562 -0.6772 -1.2318 C 0 0 0 0 0 0 0.1277 -0.4190 -2.3353 O 0 0 0 0 0 0 -0.0639 0.0875 0.0560 C 0 0 2 0 0 0 -0.1619 1.6299 -0.0922 C 0 0 0 0 0 0 1.2938 2.1572 -0.1391 C 0 0 0 0 0 0 2.1082 1.0167 0.4147 C 0 0 0 0 0 0 1.3527 -0.1460 0.5246 C 0 0 0 0 0 0 1.9122 -1.3347 1.0321 C 0 0 0 0 0 0 3.2698 -1.3208 1.4200 C 0 0 0 0 0 0 4.0384 -0.1380 1.3037 C 0 0 0 0 0 0 3.4603 1.0474 0.7980 C 0 0 0 0 0 0 -1.0786 -0.5039 0.9016 N 0 0 0 0 0 0 -1.7208 -1.5031 0.2941 C 0 0 0 0 0 0 -2.6152 -2.1704 0.8053 O 0 0 0 0 0 0 1.8755 -8.7182 -2.1109 Cl 0 0 0 0 0 0 -3.8403 -5.8529 -6.5666 H 0 0 0 0 0 0 -2.3581 -6.7100 -6.9705 H 0 0 0 0 0 0 -3.5713 -7.4603 -5.9045 H 0 0 0 0 0 0 -1.4404 -8.4209 -5.6363 H 0 0 0 0 0 0 0.3560 -9.5304 -4.3861 H 0 0 0 0 0 0 0.6625 -6.1955 -1.7208 H 0 0 0 0 0 0 -2.0922 -4.3935 -3.5898 H 0 0 0 0 0 0 -2.8648 -2.7486 -1.7338 H 0 0 0 0 0 0 -1.7911 -2.0830 -2.9454 H 0 0 0 0 0 0 -0.7489 1.9534 -0.9532 H 0 0 0 0 0 0 -0.6444 2.0414 0.7947 H 0 0 0 0 0 0 1.6087 2.3502 -1.1655 H 0 0 0 0 0 0 1.4249 3.0685 0.4451 H 0 0 0 0 0 0 1.3250 -2.2393 1.1122 H 0 0 0 0 0 0 3.7251 -2.2220 1.8047 H 0 0 0 0 0 0 5.0766 -0.1428 1.6024 H 0 0 0 0 0 0 4.0440 1.9520 0.7079 H 0 0 0 0 0 0 -1.2142 -0.2613 1.8685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC03594970 > 16_S_25_14_20_17 > -27.2167 > 0.000165385 > 1 > 16_S_25_14_20_17 > 16_S_25_14_20_17 > ZINC03594970-4070 $$$$ ZINC03594999 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.3972 -1.5034 -0.8162 C 0 0 0 0 0 0 -1.9041 0.1661 -1.3108 S 0 0 0 0 0 0 -0.7250 1.3164 -0.6660 C 0 0 0 0 0 0 0.5400 0.8903 -0.2115 C 0 0 0 0 0 0 1.4619 1.8323 0.2823 C 0 0 0 0 0 0 1.1230 3.1982 0.3268 C 0 0 0 0 0 0 -0.1444 3.6358 -0.1138 C 0 0 0 0 0 0 -1.0621 2.6837 -0.6224 C 0 0 0 0 0 0 -0.4086 5.0325 -0.0597 N 0 0 0 0 0 0 -1.5934 5.6649 -0.0264 C 0 0 0 0 0 0 -2.6841 5.0950 -0.0038 O 0 0 0 0 0 0 -1.5250 7.1952 0.0142 C 0 0 0 0 0 0 -2.8623 7.7744 -0.1145 N 0 0 0 0 0 0 -3.3968 8.1738 -1.2694 C 0 0 0 0 0 0 -2.8601 8.1443 -2.3783 O 0 0 0 0 0 0 -4.7805 8.7471 -0.9776 C 0 0 1 0 0 0 -5.0252 10.1489 -1.5986 C 0 0 0 0 0 0 -5.9348 9.9272 -2.8326 C 0 0 0 0 0 0 -6.5128 8.5531 -2.6122 C 0 0 0 0 0 0 -5.8684 7.8868 -1.5752 C 0 0 0 0 0 0 -6.2552 6.5883 -1.1902 C 0 0 0 0 0 0 -7.3131 5.9713 -1.8930 C 0 0 0 0 0 0 -7.9652 6.6491 -2.9505 C 0 0 0 0 0 0 -7.5687 7.9534 -3.3203 C 0 0 0 0 0 0 -4.7293 8.7277 0.4686 N 0 0 0 0 0 0 -3.6271 8.1308 0.9255 C 0 0 0 0 0 0 -3.3565 7.9789 2.1131 O 0 0 0 0 0 0 -2.1601 -2.2246 -1.1097 H 0 0 0 0 0 0 -0.4618 -1.7830 -1.3006 H 0 0 0 0 0 0 -1.2696 -1.5600 0.2650 H 0 0 0 0 0 0 0.8206 -0.1505 -0.2440 H 0 0 0 0 0 0 2.4323 1.5055 0.6261 H 0 0 0 0 0 0 1.8455 3.9041 0.7102 H 0 0 0 0 0 0 -2.0319 2.9819 -0.9927 H 0 0 0 0 0 0 0.4007 5.6271 0.0095 H 0 0 0 0 0 0 -1.0619 7.5060 0.9521 H 0 0 0 0 0 0 -0.8768 7.5502 -0.7886 H 0 0 0 0 0 0 -5.5689 10.7645 -0.8815 H 0 0 0 0 0 0 -4.1091 10.6859 -1.8490 H 0 0 0 0 0 0 -6.7144 10.6849 -2.9160 H 0 0 0 0 0 0 -5.3515 9.9212 -3.7544 H 0 0 0 0 0 0 -5.7494 6.0688 -0.3878 H 0 0 0 0 0 0 -7.6227 4.9719 -1.6231 H 0 0 0 0 0 0 -8.7714 6.1634 -3.4808 H 0 0 0 0 0 0 -8.0639 8.4734 -4.1274 H 0 0 0 0 0 0 -5.4835 9.0326 1.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC03594999 > 16_R_25_14_20_17 > -17.7728 > 7.9106e-05 > 1 > 16_R_25_14_20_17 > 16_R_25_14_20_17 > ZINC03594999-4071 $$$$ ZINC03595000 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.4877 -0.6924 -1.7680 C 0 0 0 0 0 0 -2.5490 1.1162 -1.6437 S 0 0 0 0 0 0 -1.1324 1.6625 -0.7353 C 0 0 0 0 0 0 -0.2584 0.7493 -0.1107 C 0 0 0 0 0 0 0.8533 1.2260 0.6092 C 0 0 0 0 0 0 1.0983 2.6094 0.7051 C 0 0 0 0 0 0 0.2327 3.5339 0.0716 C 0 0 0 0 0 0 -0.8865 3.0460 -0.6373 C 0 0 0 0 0 0 0.3998 4.9456 0.1375 N 0 0 0 0 0 0 1.4995 5.6590 0.4331 C 0 0 0 0 0 0 2.5993 5.1697 0.6915 O 0 0 0 0 0 0 1.3207 7.1807 0.4204 C 0 0 0 0 0 0 2.6168 7.8540 0.5058 N 0 0 0 0 0 0 3.3132 8.2713 -0.5525 C 0 0 0 0 0 0 2.9822 8.1756 -1.7356 O 0 0 0 0 0 0 4.5780 8.9589 -0.0465 C 0 0 2 0 0 0 4.8184 10.3643 -0.6609 C 0 0 0 0 0 0 5.9399 10.1934 -1.7156 C 0 0 0 0 0 0 6.5755 8.8755 -1.3553 C 0 0 0 0 0 0 5.8157 8.1788 -0.4216 C 0 0 0 0 0 0 6.2304 6.9248 0.0675 C 0 0 0 0 0 0 7.4387 6.3835 -0.4234 C 0 0 0 0 0 0 8.2085 7.0917 -1.3768 C 0 0 0 0 0 0 7.7812 8.3511 -1.8526 C 0 0 0 0 0 0 4.2789 8.9614 1.3694 N 0 0 0 0 0 0 3.1616 8.2883 1.6496 C 0 0 0 0 0 0 2.7028 8.1367 2.7779 O 0 0 0 0 0 0 -1.5621 -1.0132 -2.2464 H 0 0 0 0 0 0 -2.5547 -1.1492 -0.7805 H 0 0 0 0 0 0 -3.3245 -1.0523 -2.3667 H 0 0 0 0 0 0 -0.4260 -0.3144 -0.1672 H 0 0 0 0 0 0 1.5216 0.5295 1.0939 H 0 0 0 0 0 0 1.9537 2.9369 1.2774 H 0 0 0 0 0 0 -1.5677 3.7290 -1.1229 H 0 0 0 0 0 0 -0.4059 5.4892 -0.1261 H 0 0 0 0 0 0 0.7963 7.4791 -0.4888 H 0 0 0 0 0 0 0.6831 7.4684 1.2579 H 0 0 0 0 0 0 3.9207 10.8218 -1.0795 H 0 0 0 0 0 0 5.1833 11.0341 0.1181 H 0 0 0 0 0 0 5.5251 10.1221 -2.7220 H 0 0 0 0 0 0 6.6617 11.0104 -1.6911 H 0 0 0 0 0 0 5.6362 6.3822 0.7900 H 0 0 0 0 0 0 7.7749 5.4193 -0.0704 H 0 0 0 0 0 0 9.1298 6.6643 -1.7450 H 0 0 0 0 0 0 8.3664 8.8945 -2.5802 H 0 0 0 0 0 0 4.8932 9.3379 2.0718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC03595000 > 16_S_25_14_20_17 > -18.6504 > 9.26554e-05 > 1 > 16_S_25_14_20_17 > 16_S_25_14_20_17 > ZINC03595000-4072 $$$$ ZINC03595146 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0113 3.2585 -0.4399 C 0 0 0 0 0 0 -0.0430 2.3569 0.3277 C 0 0 0 0 0 0 -0.4210 2.3621 1.6965 O 0 0 0 0 0 0 0.3138 1.5994 2.5845 C 0 0 0 0 0 0 1.4401 0.8217 2.2156 C 0 0 0 0 0 0 2.1368 0.0720 3.1817 C 0 0 0 0 0 0 1.7181 0.0908 4.5236 C 0 0 0 0 0 0 0.6019 0.8587 4.9023 C 0 0 0 0 0 0 -0.1040 1.6142 3.9349 C 0 0 0 0 0 0 -1.2395 2.4199 4.2143 N 0 0 0 0 0 0 -1.9013 2.6340 5.3614 C 0 0 0 0 0 0 -1.6082 2.1313 6.4463 O 0 0 0 0 0 0 -3.0982 3.5846 5.2566 C 0 0 0 0 0 0 -3.8521 3.6169 6.5110 N 0 0 0 0 0 0 -4.9099 2.8463 6.7679 C 0 0 0 0 0 0 -5.3568 1.9729 6.0263 O 0 0 0 0 0 0 -5.5025 3.2453 8.1268 C 0 0 2 0 0 0 -4.5449 4.2955 8.4465 N 0 0 0 0 0 0 -3.6634 4.5224 7.4731 C 0 0 0 0 0 0 -2.8325 5.4253 7.4793 O 0 0 0 0 0 0 -5.3439 2.1368 9.1918 C 0 0 0 0 0 0 -6.9527 3.7802 7.9661 C 0 0 0 0 0 0 -7.2028 5.1727 8.1173 C 0 0 0 0 0 0 -8.4944 5.7116 7.9736 C 0 0 0 0 0 0 -9.5762 4.8709 7.6749 C 0 0 0 0 0 0 -9.3596 3.4931 7.5227 C 0 0 0 0 0 0 -8.0706 2.9414 7.6647 C 0 0 0 0 0 0 -7.9602 1.2290 7.4610 Cl 0 0 0 0 0 0 -11.1609 5.5275 7.4975 Cl 0 0 0 0 0 0 -2.0362 2.8988 -0.3478 H 0 0 0 0 0 0 -0.9778 4.2801 -0.0610 H 0 0 0 0 0 0 -0.7603 3.2863 -1.5004 H 0 0 0 0 0 0 -0.0864 1.3443 -0.0766 H 0 0 0 0 0 0 0.9758 2.7302 0.2117 H 0 0 0 0 0 0 1.7924 0.7822 1.1968 H 0 0 0 0 0 0 2.9943 -0.5185 2.8928 H 0 0 0 0 0 0 2.2517 -0.4838 5.2670 H 0 0 0 0 0 0 0.3110 0.8490 5.9411 H 0 0 0 0 0 0 -1.5955 2.8900 3.3956 H 0 0 0 0 0 0 -2.7360 4.5819 5.0016 H 0 0 0 0 0 0 -3.7413 3.2669 4.4342 H 0 0 0 0 0 0 -4.5732 4.8388 9.2930 H 0 0 0 0 0 0 -5.7432 2.4538 10.1550 H 0 0 0 0 0 0 -5.8347 1.2058 8.9201 H 0 0 0 0 0 0 -4.2933 1.8809 9.3395 H 0 0 0 0 0 0 -6.4111 5.8708 8.3417 H 0 0 0 0 0 0 -8.6568 6.7736 8.0910 H 0 0 0 0 0 0 -10.1942 2.8468 7.2940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03595146 > 17_S_18_15_22_21 > -38.0803 > 8.01625e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03595146-4073 $$$$ ZINC03595229 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.5309 3.5708 -0.6637 C 0 0 0 0 0 0 -9.1529 2.2709 -1.4019 C 0 0 0 0 0 0 -7.8574 1.5603 -0.9210 C 0 0 1 0 0 0 -6.5939 2.3966 -1.1508 C 0 0 0 0 0 0 -6.2622 2.8818 -2.2343 O 0 0 0 0 0 0 -5.9613 2.5473 0.0134 N 0 0 0 0 0 0 -6.6880 2.0587 1.0238 C 0 0 0 0 0 0 -6.4210 2.1341 2.2194 O 0 0 0 0 0 0 -7.8007 1.5136 0.5299 N 0 0 0 0 0 0 -4.7448 3.3418 0.1904 C 0 0 0 0 0 0 -3.4968 2.4576 0.1096 C 0 0 0 0 0 0 -3.6127 1.2374 -0.0023 O 0 0 0 0 0 0 -2.3270 3.1118 0.1738 N 0 0 0 0 0 0 -0.9921 2.6292 0.1299 C 0 0 0 0 0 0 -0.6353 1.2711 -0.0414 C 0 0 0 0 0 0 0.7182 0.8900 -0.0742 C 0 0 0 0 0 0 1.7386 1.8601 0.0629 C 0 0 0 0 0 0 1.3755 3.2102 0.2313 C 0 0 0 0 0 0 0.0161 3.6084 0.2659 C 0 0 0 0 0 0 -0.4002 4.9167 0.4268 O 0 0 0 0 0 0 0.5927 5.9231 0.5666 C 0 0 0 0 0 0 3.0867 1.5759 0.0426 O 0 0 0 0 0 0 3.4834 0.2226 -0.1266 C 0 0 0 0 0 0 -7.6920 0.1776 -1.5794 C 0 0 0 0 0 0 -7.6597 0.0688 -2.9907 C 0 0 0 0 0 0 -7.5166 -1.1849 -3.6160 C 0 0 0 0 0 0 -7.4056 -2.3514 -2.8389 C 0 0 0 0 0 0 -7.4368 -2.2611 -1.4359 C 0 0 0 0 0 0 -7.5799 -1.0076 -0.8091 C 0 0 0 0 0 0 -7.2322 -3.8874 -3.6035 Cl 0 0 0 0 0 0 -9.7199 3.3976 0.3960 H 0 0 0 0 0 0 -8.7474 4.3244 -0.7485 H 0 0 0 0 0 0 -10.4395 3.9996 -1.0873 H 0 0 0 0 0 0 -9.0728 2.4911 -2.4674 H 0 0 0 0 0 0 -9.9873 1.5746 -1.3100 H 0 0 0 0 0 0 -8.5104 1.0909 1.1035 H 0 0 0 0 0 0 -4.7572 3.8504 1.1558 H 0 0 0 0 0 0 -4.6829 4.1210 -0.5711 H 0 0 0 0 0 0 -2.3785 4.1142 0.2765 H 0 0 0 0 0 0 -1.3782 0.4970 -0.1523 H 0 0 0 0 0 0 0.9436 -0.1569 -0.2066 H 0 0 0 0 0 0 2.1745 3.9275 0.3323 H 0 0 0 0 0 0 1.2100 5.7547 1.4501 H 0 0 0 0 0 0 1.2313 5.9790 -0.3161 H 0 0 0 0 0 0 0.1089 6.8927 0.6839 H 0 0 0 0 0 0 4.5717 0.1633 -0.1210 H 0 0 0 0 0 0 3.1152 -0.4055 0.6858 H 0 0 0 0 0 0 3.1367 -0.1784 -1.0800 H 0 0 0 0 0 0 -7.7306 0.9533 -3.6079 H 0 0 0 0 0 0 -7.4871 -1.2526 -4.6937 H 0 0 0 0 0 0 -7.3470 -3.1574 -0.8397 H 0 0 0 0 0 0 -7.5930 -0.9806 0.2701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03595229 > 3_R_9_4_24_2 > -32.199 > 0.000110645 > 1 > 3_R_9_4_24_2 > 3_R_9_4_24_2 > ZINC03595229-4074 $$$$ ZINC03595230 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.9715 2.9277 -2.2034 C 0 0 0 0 0 0 -1.9492 3.7795 -0.9178 C 0 0 0 0 0 0 -0.9967 3.2926 0.2087 C 0 0 2 0 0 0 0.4791 3.3373 -0.2057 C 0 0 0 0 0 0 1.0970 4.3636 -0.4959 O 0 0 0 0 0 0 0.9670 2.0965 -0.1902 N 0 0 0 0 0 0 0.0499 1.2181 0.2266 C 0 0 0 0 0 0 0.2231 0.0191 0.4233 O 0 0 0 0 0 0 -1.1083 1.8563 0.3990 N 0 0 0 0 0 0 2.3677 1.7609 -0.4470 C 0 0 0 0 0 0 2.5828 1.4000 -1.9205 C 0 0 0 0 0 0 1.6357 1.4285 -2.7069 O 0 0 0 0 0 0 3.8405 1.0688 -2.2499 N 0 0 0 0 0 0 4.4020 0.6853 -3.4967 C 0 0 0 0 0 0 3.6721 0.5658 -4.7025 C 0 0 0 0 0 0 4.3188 0.1781 -5.8899 C 0 0 0 0 0 0 5.7064 -0.0971 -5.8923 C 0 0 0 0 0 0 6.4259 0.0235 -4.6879 C 0 0 0 0 0 0 5.7874 0.4131 -3.4844 C 0 0 0 0 0 0 6.4406 0.5479 -2.2737 O 0 0 0 0 0 0 7.8358 0.2831 -2.2320 C 0 0 0 0 0 0 6.4188 -0.4820 -7.0071 O 0 0 0 0 0 0 5.7201 -0.6115 -8.2369 C 0 0 0 0 0 0 -1.2058 4.0891 1.5116 C 0 0 0 0 0 0 -1.0647 5.4980 1.5076 C 0 0 0 0 0 0 -1.2610 6.2485 2.6829 C 0 0 0 0 0 0 -1.6067 5.6015 3.8823 C 0 0 0 0 0 0 -1.7549 4.2032 3.9035 C 0 0 0 0 0 0 -1.5579 3.4513 2.7285 C 0 0 0 0 0 0 -1.8481 6.5187 5.3225 Cl 0 0 0 0 0 0 -2.6462 3.3631 -2.9407 H 0 0 0 0 0 0 -0.9847 2.8659 -2.6649 H 0 0 0 0 0 0 -2.3141 1.9104 -2.0129 H 0 0 0 0 0 0 -2.9649 3.8242 -0.5235 H 0 0 0 0 0 0 -1.6951 4.8048 -1.1903 H 0 0 0 0 0 0 -1.9551 1.3952 0.6847 H 0 0 0 0 0 0 3.0151 2.5996 -0.1856 H 0 0 0 0 0 0 2.6778 0.9206 0.1765 H 0 0 0 0 0 0 4.5201 1.0913 -1.5042 H 0 0 0 0 0 0 2.6131 0.7648 -4.7489 H 0 0 0 0 0 0 3.7227 0.1001 -6.7859 H 0 0 0 0 0 0 7.4821 -0.1929 -4.7196 H 0 0 0 0 0 0 8.2009 0.4335 -1.2161 H 0 0 0 0 0 0 8.0547 -0.7486 -2.5106 H 0 0 0 0 0 0 8.3900 0.9597 -2.8841 H 0 0 0 0 0 0 4.9398 -1.3712 -8.1742 H 0 0 0 0 0 0 5.2784 0.3367 -8.5464 H 0 0 0 0 0 0 6.4173 -0.9195 -9.0160 H 0 0 0 0 0 0 -0.7905 6.0159 0.5991 H 0 0 0 0 0 0 -1.1440 7.3223 2.6656 H 0 0 0 0 0 0 -2.0208 3.7077 4.8258 H 0 0 0 0 0 0 -1.6817 2.3805 2.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03595230 > 3_S_9_4_24_2 > -32.6268 > 0.000108471 > 1 > 3_S_9_4_24_2 > 3_S_9_4_24_2 > ZINC03595230-4075 $$$$ ZINC03595287 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.6208 1.1629 1.5062 C 0 0 0 0 0 0 3.3021 1.8467 1.0910 C 0 0 0 0 0 0 2.3779 1.0320 0.1445 C 0 0 1 0 0 0 3.0203 0.7656 -1.2222 C 0 0 0 0 0 0 3.3396 1.6392 -2.0310 O 0 0 0 0 0 0 3.1653 -0.5506 -1.3788 N 0 0 0 0 0 0 2.6663 -1.2228 -0.3370 C 0 0 0 0 0 0 2.5807 -2.4422 -0.2264 O 0 0 0 0 0 0 2.2676 -0.3477 0.5869 N 0 0 0 0 0 0 3.6656 -1.1815 -2.6002 C 0 0 0 0 0 0 5.1787 -1.4062 -2.5184 C 0 0 0 0 0 0 5.7934 -1.1144 -1.4916 O 0 0 0 0 0 0 5.7418 -1.9130 -3.6270 N 0 0 0 0 0 0 7.1067 -2.2172 -3.9153 C 0 0 0 0 0 0 8.0324 -2.4815 -2.8745 C 0 0 0 0 0 0 9.3726 -2.7924 -3.1585 C 0 0 0 0 0 0 9.8089 -2.8573 -4.4901 C 0 0 0 0 0 0 8.9011 -2.6164 -5.5365 C 0 0 0 0 0 0 7.5444 -2.2947 -5.2753 C 0 0 0 0 0 0 6.6161 -2.0747 -6.4382 C 0 0 0 0 0 0 5.3871 -2.0487 -6.3429 O 0 0 0 0 0 0 7.2315 -1.8557 -7.8172 C 0 0 0 0 0 0 1.0087 1.7159 -0.0376 C 0 0 0 0 0 0 -0.2043 1.0576 0.2894 C 0 0 0 0 0 0 -1.4427 1.7088 0.1247 C 0 0 0 0 0 0 -1.4902 3.0259 -0.3656 C 0 0 0 0 0 0 -0.2962 3.6927 -0.6915 C 0 0 0 0 0 0 0.9424 3.0431 -0.5265 C 0 0 0 0 0 0 -3.0079 3.8198 -0.5662 Cl 0 0 0 0 0 0 5.2099 1.8211 2.1451 H 0 0 0 0 0 0 4.4452 0.2430 2.0643 H 0 0 0 0 0 0 5.2378 0.9150 0.6411 H 0 0 0 0 0 0 3.5437 2.8041 0.6272 H 0 0 0 0 0 0 2.7476 2.0918 1.9974 H 0 0 0 0 0 0 1.8809 -0.6201 1.4743 H 0 0 0 0 0 0 3.1718 -2.1406 -2.7651 H 0 0 0 0 0 0 3.4401 -0.5613 -3.4695 H 0 0 0 0 0 0 5.1207 -2.0066 -4.4231 H 0 0 0 0 0 0 7.7338 -2.4604 -1.8371 H 0 0 0 0 0 0 10.0627 -2.9861 -2.3499 H 0 0 0 0 0 0 10.8389 -3.1012 -4.7088 H 0 0 0 0 0 0 9.2759 -2.6951 -6.5458 H 0 0 0 0 0 0 7.6492 -2.7866 -8.1992 H 0 0 0 0 0 0 6.4698 -1.5104 -8.5161 H 0 0 0 0 0 0 8.0174 -1.1023 -7.7702 H 0 0 0 0 0 0 -0.2120 0.0467 0.6684 H 0 0 0 0 0 0 -2.3610 1.1978 0.3747 H 0 0 0 0 0 0 -0.3312 4.7034 -1.0712 H 0 0 0 0 0 0 1.8470 3.5720 -0.7924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03595287 > 3_R_9_4_23_2 > -14.9991 > 9.12782e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03595287-4076 $$$$ ZINC03595288 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4146 8.2402 -0.8887 C 0 0 0 0 0 0 -1.3979 6.7060 -0.7353 C 0 0 0 0 0 0 -0.1291 6.0957 -0.0779 C 0 0 2 0 0 0 0.0588 6.5301 1.3797 C 0 0 0 0 0 0 -0.7947 6.4123 2.2614 O 0 0 0 0 0 0 1.2616 7.0913 1.5087 N 0 0 0 0 0 0 1.8592 7.2300 0.3207 C 0 0 0 0 0 0 2.9267 7.7940 0.1001 O 0 0 0 0 0 0 1.0759 6.6996 -0.6197 N 0 0 0 0 0 0 1.7615 7.6830 2.7504 C 0 0 0 0 0 0 2.5993 6.6721 3.5384 C 0 0 0 0 0 0 2.8920 5.5869 3.0360 O 0 0 0 0 0 0 2.9549 7.0627 4.7730 N 0 0 0 0 0 0 3.6936 6.3763 5.7838 C 0 0 0 0 0 0 4.5938 5.3329 5.4508 C 0 0 0 0 0 0 5.3289 4.6655 6.4447 C 0 0 0 0 0 0 5.1867 5.0384 7.7895 C 0 0 0 0 0 0 4.3124 6.0831 8.1373 C 0 0 0 0 0 0 3.5546 6.7679 7.1530 C 0 0 0 0 0 0 2.6567 7.8945 7.5853 C 0 0 0 0 0 0 2.1637 8.7182 6.8116 O 0 0 0 0 0 0 2.3230 8.0177 9.0693 C 0 0 0 0 0 0 -0.1294 4.5579 -0.1658 C 0 0 0 0 0 0 0.9256 3.8454 -0.7905 C 0 0 0 0 0 0 0.8978 2.4388 -0.8644 C 0 0 0 0 0 0 -0.1825 1.7227 -0.3188 C 0 0 0 0 0 0 -1.2363 2.4153 0.3030 C 0 0 0 0 0 0 -1.2096 3.8214 0.3777 C 0 0 0 0 0 0 -0.2151 0.0010 -0.4128 Cl 0 0 0 0 0 0 -2.3513 8.5685 -1.3398 H 0 0 0 0 0 0 -1.3264 8.7422 0.0753 H 0 0 0 0 0 0 -0.6066 8.5948 -1.5291 H 0 0 0 0 0 0 -1.5242 6.2656 -1.7250 H 0 0 0 0 0 0 -2.2808 6.4075 -0.1683 H 0 0 0 0 0 0 1.3114 6.6968 -1.5974 H 0 0 0 0 0 0 2.3751 8.5601 2.5385 H 0 0 0 0 0 0 0.9322 8.0272 3.3708 H 0 0 0 0 0 0 2.5558 7.9431 5.0794 H 0 0 0 0 0 0 4.7467 5.0266 4.4268 H 0 0 0 0 0 0 6.0059 3.8696 6.1694 H 0 0 0 0 0 0 5.7558 4.5279 8.5536 H 0 0 0 0 0 0 4.2479 6.3486 9.1817 H 0 0 0 0 0 0 3.1915 8.3675 9.6263 H 0 0 0 0 0 0 1.5138 8.7336 9.2124 H 0 0 0 0 0 0 2.0026 7.0565 9.4704 H 0 0 0 0 0 0 1.7758 4.3574 -1.2155 H 0 0 0 0 0 0 1.7092 1.9056 -1.3377 H 0 0 0 0 0 0 -2.0637 1.8659 0.7274 H 0 0 0 0 0 0 -2.0243 4.3320 0.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03595288 > 3_S_9_4_23_2 > -14.5706 > 9.38077e-05 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03595288-4077 $$$$ ZINC03595335 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.6920 10.8787 8.4092 C 0 0 0 0 0 0 -2.5434 11.4573 7.5586 C 0 0 0 0 0 0 -2.3688 10.8523 6.1380 C 0 0 1 0 0 0 -1.9862 9.3684 6.1611 C 0 0 0 0 0 0 -1.0336 8.8992 6.7870 O 0 0 0 0 0 0 -2.8807 8.6833 5.4477 N 0 0 0 0 0 0 -3.8953 9.4664 5.0668 C 0 0 0 0 0 0 -4.9161 9.1079 4.4869 O 0 0 0 0 0 0 -3.6532 10.7135 5.4733 N 0 0 0 0 0 0 -2.8691 7.2278 5.2956 C 0 0 0 0 0 0 -2.1528 6.8205 4.0045 C 0 0 0 0 0 0 -1.7779 7.6806 3.2083 O 0 0 0 0 0 0 -2.0024 5.4990 3.8167 N 0 0 0 0 0 0 -1.3738 4.8247 2.7361 C 0 0 0 0 0 0 -1.7935 3.5078 2.4575 C 0 0 0 0 0 0 -1.1961 2.7766 1.4148 C 0 0 0 0 0 0 -0.1653 3.3514 0.6478 C 0 0 0 0 0 0 0.2813 4.6659 0.9221 C 0 0 0 0 0 0 -0.3254 5.3917 1.9727 C 0 0 0 0 0 0 1.3843 5.3004 0.1451 C 0 0 0 0 0 0 1.8726 6.3943 0.4208 O 0 0 0 0 0 0 1.9306 4.5423 -1.0599 C 0 0 0 0 0 0 -1.3384 11.6417 5.3089 C 0 0 0 0 0 0 -0.0201 11.8086 5.7977 C 0 0 0 0 0 0 0.9373 12.5337 5.0622 C 0 0 0 0 0 0 0.5906 13.1056 3.8255 C 0 0 0 0 0 0 -0.7143 12.9488 3.3252 C 0 0 0 0 0 0 -1.6730 12.2239 4.0600 C 0 0 0 0 0 0 1.7607 13.9982 2.9264 Cl 0 0 0 0 0 0 -3.7168 11.3538 9.3902 H 0 0 0 0 0 0 -4.6652 11.0439 7.9463 H 0 0 0 0 0 0 -3.5724 9.8071 8.5715 H 0 0 0 0 0 0 -1.6128 11.3482 8.1173 H 0 0 0 0 0 0 -2.7015 12.5321 7.4628 H 0 0 0 0 0 0 -4.2827 11.4804 5.3091 H 0 0 0 0 0 0 -3.8880 6.8377 5.2752 H 0 0 0 0 0 0 -2.3719 6.7588 6.1462 H 0 0 0 0 0 0 -2.4412 4.9089 4.5040 H 0 0 0 0 0 0 -2.5840 3.0493 3.0334 H 0 0 0 0 0 0 -1.5295 1.7709 1.2029 H 0 0 0 0 0 0 0.2757 2.7632 -0.1435 H 0 0 0 0 0 0 0.0304 6.3902 2.1875 H 0 0 0 0 0 0 2.6719 5.1502 -1.5783 H 0 0 0 0 0 0 1.1277 4.3106 -1.7589 H 0 0 0 0 0 0 2.4078 3.6164 -0.7410 H 0 0 0 0 0 0 0.2728 11.3671 6.7398 H 0 0 0 0 0 0 1.9413 12.6480 5.4440 H 0 0 0 0 0 0 -0.9778 13.3836 2.3722 H 0 0 0 0 0 0 -2.6613 12.1209 3.6378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03595335 > 3_R_9_4_23_2 > -25.4228 > 6.63989e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03595335-4078 $$$$ ZINC03595336 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3000 4.0963 -2.3832 C 0 0 0 0 0 0 -1.2727 4.7987 -1.0103 C 0 0 0 0 0 0 -0.6252 3.9995 0.1541 C 0 0 2 0 0 0 0.8671 3.7291 -0.0738 C 0 0 0 0 0 0 1.7357 4.5998 -0.1564 O 0 0 0 0 0 0 1.0570 2.4117 -0.1544 N 0 0 0 0 0 0 -0.0833 1.7427 0.0415 C 0 0 0 0 0 0 -0.2114 0.5240 0.1105 O 0 0 0 0 0 0 -1.0815 2.6197 0.1543 N 0 0 0 0 0 0 2.3678 1.7768 -0.2910 C 0 0 0 0 0 0 2.6927 1.5119 -1.7649 C 0 0 0 0 0 0 1.9086 1.8681 -2.6445 O 0 0 0 0 0 0 3.8685 0.9062 -1.9993 N 0 0 0 0 0 0 4.4348 0.5223 -3.2443 C 0 0 0 0 0 0 5.8387 0.4125 -3.3143 C 0 0 0 0 0 0 6.4624 0.0159 -4.5112 C 0 0 0 0 0 0 5.6872 -0.2856 -5.6468 C 0 0 0 0 0 0 4.2759 -0.1971 -5.5924 C 0 0 0 0 0 0 3.6594 0.2018 -4.3843 C 0 0 0 0 0 0 3.4207 -0.5261 -6.7686 C 0 0 0 0 0 0 2.1920 -0.5505 -6.7343 O 0 0 0 0 0 0 4.1186 -0.8481 -8.0856 C 0 0 0 0 0 0 -0.8356 4.7018 1.5098 C 0 0 0 0 0 0 -0.3849 6.0316 1.6930 C 0 0 0 0 0 0 -0.5747 6.6978 2.9191 C 0 0 0 0 0 0 -1.2233 6.0453 3.9823 C 0 0 0 0 0 0 -1.6811 4.7260 3.8164 C 0 0 0 0 0 0 -1.4910 4.0583 2.5905 C 0 0 0 0 0 0 -1.4567 6.8593 5.4845 Cl 0 0 0 0 0 0 -1.8845 3.1763 -2.3598 H 0 0 0 0 0 0 -1.7477 4.7440 -3.1371 H 0 0 0 0 0 0 -0.2963 3.8441 -2.7291 H 0 0 0 0 0 0 -2.2986 5.0478 -0.7370 H 0 0 0 0 0 0 -0.7593 5.7544 -1.1246 H 0 0 0 0 0 0 -2.0425 2.3496 0.2761 H 0 0 0 0 0 0 3.1451 2.4098 0.1399 H 0 0 0 0 0 0 2.3915 0.8334 0.2571 H 0 0 0 0 0 0 4.4496 0.7578 -1.1908 H 0 0 0 0 0 0 6.4516 0.6411 -2.4546 H 0 0 0 0 0 0 7.5393 -0.0576 -4.5581 H 0 0 0 0 0 0 6.1957 -0.5898 -6.5497 H 0 0 0 0 0 0 2.5799 0.2527 -4.3445 H 0 0 0 0 0 0 4.7118 -1.7565 -7.9884 H 0 0 0 0 0 0 3.3795 -1.0027 -8.8714 H 0 0 0 0 0 0 4.7678 -0.0251 -8.3825 H 0 0 0 0 0 0 0.1243 6.5498 0.8924 H 0 0 0 0 0 0 -0.2202 7.7103 3.0458 H 0 0 0 0 0 0 -2.1798 4.2263 4.6340 H 0 0 0 0 0 0 -1.8579 3.0466 2.5046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03595336 > 3_S_9_4_23_2 > -26.0944 > 0.000113876 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03595336-4079 $$$$ ZINC03595351 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.5491 11.2788 1.1348 C 0 0 0 0 0 0 4.5528 10.2648 1.7196 C 0 0 0 0 0 0 4.5119 8.8330 1.1174 C 0 0 1 0 0 0 3.1879 8.1082 1.3828 C 0 0 0 0 0 0 2.6817 7.9577 2.4966 O 0 0 0 0 0 0 2.6667 7.7252 0.2166 N 0 0 0 0 0 0 3.3714 8.2129 -0.8097 C 0 0 0 0 0 0 3.0890 8.1171 -2.0002 O 0 0 0 0 0 0 4.4208 8.8834 -0.3317 N 0 0 0 0 0 0 1.3734 7.0548 0.0757 C 0 0 0 0 0 0 1.5491 5.5340 0.0217 C 0 0 0 0 0 0 2.6782 5.0445 0.0058 O 0 0 0 0 0 0 0.4097 4.8232 -0.0227 N 0 0 0 0 0 0 0.2273 3.4128 -0.0689 C 0 0 0 0 0 0 1.2179 2.4785 0.3153 C 0 0 0 0 0 0 0.9486 1.0987 0.2574 C 0 0 0 0 0 0 -0.3084 0.6359 -0.1747 C 0 0 0 0 0 0 -1.3156 1.5573 -0.5513 C 0 0 0 0 0 0 -1.0336 2.9368 -0.4890 C 0 0 0 0 0 0 -2.5749 1.1984 -0.9805 O 0 0 0 0 0 0 -2.8831 -0.1852 -1.0680 C 0 0 0 0 0 0 5.6850 7.9720 1.6222 C 0 0 0 0 0 0 5.8677 7.7758 3.0124 C 0 0 0 0 0 0 6.9368 6.9987 3.4986 C 0 0 0 0 0 0 7.8425 6.4063 2.6011 C 0 0 0 0 0 0 7.6761 6.5917 1.2171 C 0 0 0 0 0 0 6.6071 7.3690 0.7294 C 0 0 0 0 0 0 9.1533 5.4561 3.1953 Cl 0 0 0 0 0 0 3.6447 12.2424 1.6359 H 0 0 0 0 0 0 3.7161 11.4506 0.0712 H 0 0 0 0 0 0 2.5188 10.9468 1.2659 H 0 0 0 0 0 0 4.3979 10.2104 2.7982 H 0 0 0 0 0 0 5.5572 10.6694 1.5894 H 0 0 0 0 0 0 5.0918 9.3501 -0.9177 H 0 0 0 0 0 0 0.8680 7.3867 -0.8328 H 0 0 0 0 0 0 0.7175 7.3117 0.9091 H 0 0 0 0 0 0 -0.4354 5.3681 -0.0732 H 0 0 0 0 0 0 2.1896 2.7945 0.6651 H 0 0 0 0 0 0 1.7123 0.3928 0.5494 H 0 0 0 0 0 0 -0.4743 -0.4300 -0.2044 H 0 0 0 0 0 0 -1.8085 3.6306 -0.7792 H 0 0 0 0 0 0 -2.8178 -0.6706 -0.0933 H 0 0 0 0 0 0 -3.9054 -0.3040 -1.4269 H 0 0 0 0 0 0 -2.2254 -0.6965 -1.7722 H 0 0 0 0 0 0 5.1765 8.2109 3.7205 H 0 0 0 0 0 0 7.0606 6.8521 4.5616 H 0 0 0 0 0 0 8.3697 6.1324 0.5282 H 0 0 0 0 0 0 6.5107 7.4816 -0.3400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03595351 > 3_R_9_4_22_2 > -23.0646 > 8.35906e-05 > 1 > 3_R_9_4_22_2 > 3_R_9_4_22_2 > ZINC03595351-4080 $$$$ ZINC03595353 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9724 11.3326 0.2791 C 0 0 0 0 0 0 -4.9667 10.2832 0.8158 C 0 0 0 0 0 0 -4.7966 8.8365 0.2748 C 0 0 2 0 0 0 -3.4641 8.1974 0.6801 C 0 0 0 0 0 0 -3.0495 8.1121 1.8380 O 0 0 0 0 0 0 -2.8221 7.8070 -0.4214 N 0 0 0 0 0 0 -3.4587 8.2201 -1.5225 C 0 0 0 0 0 0 -3.0667 8.1056 -2.6797 O 0 0 0 0 0 0 -4.5816 8.8433 -1.1619 N 0 0 0 0 0 0 -1.4874 7.2068 -0.4221 C 0 0 0 0 0 0 -1.5795 5.6781 -0.4035 C 0 0 0 0 0 0 -2.6564 5.1239 -0.6199 O 0 0 0 0 0 0 -0.4345 5.0321 -0.1264 N 0 0 0 0 0 0 -0.1945 3.6324 -0.0467 C 0 0 0 0 0 0 0.9252 3.2092 0.6986 C 0 0 0 0 0 0 1.2343 1.8406 0.8016 C 0 0 0 0 0 0 0.4341 0.8820 0.1524 C 0 0 0 0 0 0 -0.6863 1.2875 -0.6134 C 0 0 0 0 0 0 -0.9867 2.6619 -0.7074 C 0 0 0 0 0 0 -1.5156 0.4197 -1.2904 O 0 0 0 0 0 0 -1.2628 -0.9732 -1.1830 C 0 0 0 0 0 0 -5.9612 7.9273 0.7102 C 0 0 0 0 0 0 -6.2592 7.7745 2.0860 C 0 0 0 0 0 0 -7.3236 6.9548 2.5084 C 0 0 0 0 0 0 -8.1088 6.2752 1.5605 C 0 0 0 0 0 0 -7.8262 6.4158 0.1902 C 0 0 0 0 0 0 -6.7620 7.2357 -0.2338 C 0 0 0 0 0 0 -9.4143 5.2735 2.0768 Cl 0 0 0 0 0 0 -4.0562 11.4587 -0.8006 H 0 0 0 0 0 0 -4.1627 12.3055 0.7329 H 0 0 0 0 0 0 -2.9408 11.0644 0.5090 H 0 0 0 0 0 0 -5.9764 10.6251 0.5856 H 0 0 0 0 0 0 -4.9029 10.2746 1.9048 H 0 0 0 0 0 0 -5.2231 9.2504 -1.8210 H 0 0 0 0 0 0 -0.9162 7.5504 0.4418 H 0 0 0 0 0 0 -0.9284 7.5138 -1.3076 H 0 0 0 0 0 0 0.3459 5.6207 0.1135 H 0 0 0 0 0 0 1.5524 3.9276 1.2061 H 0 0 0 0 0 0 2.0889 1.5233 1.3810 H 0 0 0 0 0 0 0.7032 -0.1581 0.2536 H 0 0 0 0 0 0 -1.8374 2.9509 -1.3065 H 0 0 0 0 0 0 -0.2846 -1.2330 -1.5895 H 0 0 0 0 0 0 -1.3273 -1.3116 -0.1480 H 0 0 0 0 0 0 -2.0127 -1.5193 -1.7552 H 0 0 0 0 0 0 -5.6612 8.2768 2.8331 H 0 0 0 0 0 0 -7.5362 6.8425 3.5614 H 0 0 0 0 0 0 -8.4265 5.8889 -0.5371 H 0 0 0 0 0 0 -6.5736 7.3112 -1.2943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03595353 > 3_S_9_4_22_2 > -22.1085 > 0.000118192 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC03595353-4081 $$$$ ZINC03595364 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5486 10.2005 -1.0669 C 0 0 0 0 0 0 4.1368 10.5135 -1.6023 C 0 0 0 0 0 0 2.9814 9.6363 -1.0456 C 0 0 1 0 0 0 3.1111 8.1585 -1.4308 C 0 0 0 0 0 0 3.2513 7.7442 -2.5832 O 0 0 0 0 0 0 3.1038 7.4231 -0.3183 N 0 0 0 0 0 0 3.1358 8.1969 0.7714 C 0 0 0 0 0 0 3.2347 7.8153 1.9338 O 0 0 0 0 0 0 3.1008 9.4755 0.3934 N 0 0 0 0 0 0 3.2674 5.9690 -0.2912 C 0 0 0 0 0 0 1.9076 5.2671 -0.2234 C 0 0 0 0 0 0 0.8699 5.9285 -0.2527 O 0 0 0 0 0 0 1.9552 3.9289 -0.1162 N 0 0 0 0 0 0 0.8860 2.9936 -0.0363 C 0 0 0 0 0 0 -0.4047 3.2623 -0.5537 C 0 0 0 0 0 0 -1.4225 2.2936 -0.4755 C 0 0 0 0 0 0 -1.1612 1.0429 0.1112 C 0 0 0 0 0 0 0.1209 0.7605 0.6165 C 0 0 0 0 0 0 1.1472 1.7264 0.5434 C 0 0 0 0 0 0 2.5188 1.3870 1.1024 C 0 0 0 0 0 0 1.6043 10.1685 -1.4846 C 0 0 0 0 0 0 1.3130 10.3170 -2.8622 C 0 0 0 0 0 0 0.0640 10.8088 -3.2882 C 0 0 0 0 0 0 -0.9140 11.1623 -2.3420 C 0 0 0 0 0 0 -0.6408 11.0217 -0.9697 C 0 0 0 0 0 0 0.6083 10.5300 -0.5422 C 0 0 0 0 0 0 -2.4429 11.7671 -2.8623 Cl 0 0 0 0 0 0 6.2865 10.8548 -1.5319 H 0 0 0 0 0 0 5.6184 10.3504 0.0107 H 0 0 0 0 0 0 5.8434 9.1737 -1.2853 H 0 0 0 0 0 0 4.1574 10.4400 -2.6906 H 0 0 0 0 0 0 3.9166 11.5593 -1.3850 H 0 0 0 0 0 0 3.1251 10.2445 1.0411 H 0 0 0 0 0 0 3.8694 5.6708 0.5687 H 0 0 0 0 0 0 3.8001 5.6255 -1.1794 H 0 0 0 0 0 0 2.8748 3.5334 -0.0194 H 0 0 0 0 0 0 -0.6359 4.2062 -1.0245 H 0 0 0 0 0 0 -2.4038 2.5130 -0.8701 H 0 0 0 0 0 0 -1.9434 0.2998 0.1709 H 0 0 0 0 0 0 0.3094 -0.2053 1.0624 H 0 0 0 0 0 0 3.2650 1.3828 0.3077 H 0 0 0 0 0 0 2.8131 2.1144 1.8597 H 0 0 0 0 0 0 2.5242 0.4022 1.5704 H 0 0 0 0 0 0 2.0448 10.0396 -3.6077 H 0 0 0 0 0 0 -0.1470 10.9110 -4.3426 H 0 0 0 0 0 0 -1.3946 11.2890 -0.2437 H 0 0 0 0 0 0 0.7760 10.4311 0.5197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03595364 > 3_R_9_4_21_2 > -29.9618 > 0.000161934 > 1 > 3_R_9_4_21_2 > 3_R_9_4_21_2 > ZINC03595364-4082 $$$$ ZINC03595365 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5577 3.2854 -2.4918 C 0 0 0 0 0 0 -1.5782 4.0303 -1.1414 C 0 0 0 0 0 0 -0.9002 3.3018 0.0516 C 0 0 2 0 0 0 0.6057 3.1025 -0.1576 C 0 0 0 0 0 0 1.4291 4.0136 -0.2654 O 0 0 0 0 0 0 0.8651 1.7953 -0.1948 N 0 0 0 0 0 0 -0.2405 1.0737 0.0137 C 0 0 0 0 0 0 -0.3073 -0.1470 0.1215 O 0 0 0 0 0 0 -1.2838 1.9008 0.0911 N 0 0 0 0 0 0 2.2106 1.2311 -0.2991 C 0 0 0 0 0 0 2.5946 1.0114 -1.7660 C 0 0 0 0 0 0 1.7401 1.1058 -2.6476 O 0 0 0 0 0 0 3.8904 0.7363 -1.9880 N 0 0 0 0 0 0 4.5570 0.4831 -3.2188 C 0 0 0 0 0 0 3.8891 -0.0324 -4.3562 C 0 0 0 0 0 0 4.5974 -0.2940 -5.5438 C 0 0 0 0 0 0 5.9811 -0.0529 -5.6064 C 0 0 0 0 0 0 6.6568 0.4469 -4.4784 C 0 0 0 0 0 0 5.9544 0.7132 -3.2837 C 0 0 0 0 0 0 6.7164 1.2561 -2.0864 C 0 0 0 0 0 0 -1.1574 4.0333 1.3836 C 0 0 0 0 0 0 -0.7788 5.3900 1.5281 C 0 0 0 0 0 0 -1.0125 6.0824 2.7319 C 0 0 0 0 0 0 -1.6337 5.4294 3.8110 C 0 0 0 0 0 0 -2.0199 4.0833 3.6834 C 0 0 0 0 0 0 -1.7859 3.3893 2.4799 C 0 0 0 0 0 0 -1.9207 6.2755 5.2859 Cl 0 0 0 0 0 0 -0.5395 3.0739 -2.8223 H 0 0 0 0 0 0 -2.0953 2.3382 -2.4436 H 0 0 0 0 0 0 -2.0310 3.8861 -3.2688 H 0 0 0 0 0 0 -2.6178 4.2342 -0.8829 H 0 0 0 0 0 0 -1.1140 5.0074 -1.2819 H 0 0 0 0 0 0 -2.2301 1.5845 0.2176 H 0 0 0 0 0 0 2.9355 1.8952 0.1744 H 0 0 0 0 0 0 2.2690 0.2770 0.2273 H 0 0 0 0 0 0 4.4883 0.7802 -1.1803 H 0 0 0 0 0 0 2.8302 -0.2432 -4.3372 H 0 0 0 0 0 0 4.0754 -0.6832 -6.4057 H 0 0 0 0 0 0 6.5242 -0.2538 -6.5187 H 0 0 0 0 0 0 7.7206 0.6255 -4.5386 H 0 0 0 0 0 0 6.6879 0.5450 -1.2606 H 0 0 0 0 0 0 7.7626 1.4406 -2.3320 H 0 0 0 0 0 0 6.2835 2.2004 -1.7544 H 0 0 0 0 0 0 -0.2917 5.9098 0.7149 H 0 0 0 0 0 0 -0.7130 7.1157 2.8293 H 0 0 0 0 0 0 -2.4976 3.5831 4.5133 H 0 0 0 0 0 0 -2.0981 2.3574 2.4234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03595365 > 3_S_9_4_21_2 > -30.5037 > 0.000138197 > 1 > 3_S_9_4_21_2 > 3_S_9_4_21_2 > ZINC03595365-4083 $$$$ ZINC03595367 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.1090 -0.6441 0.7394 C 0 0 0 0 0 0 -7.7235 0.6229 1.5292 C 0 0 0 0 0 0 -6.4657 1.3867 1.0302 C 0 0 1 0 0 0 -5.1767 0.5677 1.1581 C 0 0 0 0 0 0 -4.7868 0.0326 2.1979 O 0 0 0 0 0 0 -4.5951 0.4929 -0.0396 N 0 0 0 0 0 0 -5.3770 1.0177 -0.9889 C 0 0 0 0 0 0 -5.1642 1.0105 -2.1976 O 0 0 0 0 0 0 -6.4763 1.5115 -0.4171 N 0 0 0 0 0 0 -3.3725 -0.2637 -0.3132 C 0 0 0 0 0 0 -2.1400 0.6428 -0.2428 C 0 0 0 0 0 0 -2.2751 1.8528 -0.0624 O 0 0 0 0 0 0 -0.9622 0.0182 -0.3931 N 0 0 0 0 0 0 0.3643 0.5253 -0.3845 C 0 0 0 0 0 0 0.7026 1.8850 -0.1797 C 0 0 0 0 0 0 2.0504 2.2877 -0.1881 C 0 0 0 0 0 0 3.0668 1.3398 -0.3998 C 0 0 0 0 0 0 2.7371 -0.0133 -0.6029 C 0 0 0 0 0 0 1.3828 -0.4318 -0.5966 C 0 0 0 0 0 0 0.9789 -1.7397 -0.7874 O 0 0 0 0 0 0 1.9742 -2.7298 -1.0009 C 0 0 0 0 0 0 1.2767 -4.0791 -1.1809 C 0 0 0 0 0 0 -6.2981 2.7358 1.7543 C 0 0 0 0 0 0 -6.2048 2.7705 3.1667 C 0 0 0 0 0 0 -6.0587 3.9921 3.8519 C 0 0 0 0 0 0 -6.0058 5.2003 3.1346 C 0 0 0 0 0 0 -6.0977 5.1838 1.7315 C 0 0 0 0 0 0 -6.2439 3.9624 1.0448 C 0 0 0 0 0 0 -5.8294 6.6972 3.9727 Cl 0 0 0 0 0 0 -8.3496 -0.4191 -0.2999 H 0 0 0 0 0 0 -7.3075 -1.3834 0.7483 H 0 0 0 0 0 0 -8.9885 -1.1150 1.1793 H 0 0 0 0 0 0 -7.5905 0.3482 2.5766 H 0 0 0 0 0 0 -8.5749 1.3043 1.5124 H 0 0 0 0 0 0 -7.2196 1.9483 -0.9349 H 0 0 0 0 0 0 -3.4194 -0.7218 -1.3026 H 0 0 0 0 0 0 -3.2594 -1.0797 0.4025 H 0 0 0 0 0 0 -0.9979 -0.9792 -0.5403 H 0 0 0 0 0 0 -0.0492 2.6407 -0.0128 H 0 0 0 0 0 0 2.3011 3.3269 -0.0311 H 0 0 0 0 0 0 4.1014 1.6512 -0.4058 H 0 0 0 0 0 0 3.5450 -0.7103 -0.7614 H 0 0 0 0 0 0 2.5587 -2.4974 -1.8926 H 0 0 0 0 0 0 2.6530 -2.7789 -0.1480 H 0 0 0 0 0 0 2.0034 -4.8742 -1.3484 H 0 0 0 0 0 0 0.6942 -4.3388 -0.2967 H 0 0 0 0 0 0 0.6002 -4.0584 -2.0355 H 0 0 0 0 0 0 -6.2303 1.8532 3.7378 H 0 0 0 0 0 0 -5.9824 4.0033 4.9292 H 0 0 0 0 0 0 -6.0522 6.1121 1.1811 H 0 0 0 0 0 0 -6.3043 3.9923 -0.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03595367 > 3_R_9_4_23_2 > -34.482 > 8.26241e-05 > 1 > 3_R_9_4_23_2 > 3_R_9_4_23_2 > ZINC03595367-4084 $$$$ ZINC03595368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.6518 6.2126 6.9723 C 0 0 0 0 0 0 -5.6816 5.9439 8.1402 C 0 0 0 0 0 0 -4.7872 4.6796 8.0126 C 0 0 2 0 0 0 -3.8056 4.7555 6.8381 C 0 0 0 0 0 0 -3.0143 5.6807 6.6450 O 0 0 0 0 0 0 -3.9944 3.6951 6.0518 N 0 0 0 0 0 0 -5.0596 2.9881 6.4433 C 0 0 0 0 0 0 -5.5448 2.0184 5.8683 O 0 0 0 0 0 0 -5.5621 3.5422 7.5477 N 0 0 0 0 0 0 -3.2749 3.4634 4.7985 C 0 0 0 0 0 0 -2.0658 2.5501 5.0218 C 0 0 0 0 0 0 -1.8644 2.0553 6.1306 O 0 0 0 0 0 0 -1.2926 2.3522 3.9434 N 0 0 0 0 0 0 -0.1107 1.5823 3.7783 C 0 0 0 0 0 0 0.5186 0.8460 4.8112 C 0 0 0 0 0 0 1.6901 0.1141 4.5456 C 0 0 0 0 0 0 2.2405 0.1120 3.2519 C 0 0 0 0 0 0 1.6203 0.8426 2.2212 C 0 0 0 0 0 0 0.4395 1.5842 2.4761 C 0 0 0 0 0 0 -0.2269 2.3261 1.5192 O 0 0 0 0 0 0 0.2977 2.3541 0.1999 C 0 0 0 0 0 0 -0.6107 3.2362 -0.6582 C 0 0 0 0 0 0 -4.0168 4.3969 9.3161 C 0 0 0 0 0 0 -3.1649 5.3885 9.8601 C 0 0 0 0 0 0 -2.4561 5.1565 11.0546 C 0 0 0 0 0 0 -2.5897 3.9284 11.7261 C 0 0 0 0 0 0 -3.4322 2.9331 11.1999 C 0 0 0 0 0 0 -4.1420 3.1639 10.0051 C 0 0 0 0 0 0 -1.7239 3.6441 13.1903 Cl 0 0 0 0 0 0 -7.2166 7.1284 7.1484 H 0 0 0 0 0 0 -6.1207 6.3365 6.0281 H 0 0 0 0 0 0 -7.3754 5.4063 6.8496 H 0 0 0 0 0 0 -6.2683 5.8651 9.0562 H 0 0 0 0 0 0 -5.0507 6.8239 8.2728 H 0 0 0 0 0 0 -6.3762 3.1896 8.0213 H 0 0 0 0 0 0 -2.9366 4.4088 4.3712 H 0 0 0 0 0 0 -3.9332 3.0053 4.0585 H 0 0 0 0 0 0 -1.5783 2.8159 3.0942 H 0 0 0 0 0 0 0.1268 0.8247 5.8162 H 0 0 0 0 0 0 2.1649 -0.4454 5.3387 H 0 0 0 0 0 0 3.1405 -0.4508 3.0500 H 0 0 0 0 0 0 2.0730 0.8165 1.2424 H 0 0 0 0 0 0 0.3323 1.3469 -0.2186 H 0 0 0 0 0 0 1.3101 2.7613 0.2002 H 0 0 0 0 0 0 -1.6271 2.8428 -0.6831 H 0 0 0 0 0 0 -0.6526 4.2524 -0.2657 H 0 0 0 0 0 0 -0.2467 3.2885 -1.6844 H 0 0 0 0 0 0 -3.0370 6.3351 9.3544 H 0 0 0 0 0 0 -1.8047 5.9195 11.4549 H 0 0 0 0 0 0 -3.5305 1.9882 11.7140 H 0 0 0 0 0 0 -4.7731 2.3719 9.6309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03595368 > 3_S_9_4_23_2 > -34.482 > 0.000102698 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03595368-4085 $$$$ ZINC03595402 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3141 3.9630 -2.4704 C 0 0 0 0 0 0 -1.2786 4.6890 -1.1101 C 0 0 0 0 0 0 -0.6153 3.9141 0.0616 C 0 0 2 0 0 0 0.8765 3.6494 -0.1752 C 0 0 0 0 0 0 1.7381 4.5236 -0.2882 O 0 0 0 0 0 0 1.0757 2.3322 -0.2305 N 0 0 0 0 0 0 -0.0585 1.6592 -0.0140 C 0 0 0 0 0 0 -0.1779 0.4410 0.0763 O 0 0 0 0 0 0 -1.0620 2.5314 0.0895 N 0 0 0 0 0 0 2.3917 1.7060 -0.3570 C 0 0 0 0 0 0 2.7274 1.4340 -1.8271 C 0 0 0 0 0 0 1.9033 1.6861 -2.7065 O 0 0 0 0 0 0 3.9536 0.9354 -2.0582 N 0 0 0 0 0 0 4.5537 0.5743 -3.2965 C 0 0 0 0 0 0 3.8130 0.2429 -4.4561 C 0 0 0 0 0 0 4.4768 -0.1238 -5.6414 C 0 0 0 0 0 0 5.8830 -0.1716 -5.6786 C 0 0 0 0 0 0 6.6409 0.1421 -4.5275 C 0 0 0 0 0 0 5.9625 0.5091 -3.3415 C 0 0 0 0 0 0 8.1161 0.0863 -4.5598 N 0 3 0 0 0 0 8.7271 0.3507 -3.5289 O 0 0 0 0 0 0 8.6620 -0.2247 -5.6134 O 0 5 0 0 0 0 -0.8175 4.6381 1.4071 C 0 0 0 0 0 0 -0.3725 5.9731 1.5637 C 0 0 0 0 0 0 -0.5552 6.6590 2.7801 C 0 0 0 0 0 0 -1.1911 6.0212 3.8597 C 0 0 0 0 0 0 -1.6431 4.6969 3.7202 C 0 0 0 0 0 0 -1.4601 4.0095 2.5041 C 0 0 0 0 0 0 -1.4160 6.8593 5.3499 Cl 0 0 0 0 0 0 -1.7725 4.5954 -3.2309 H 0 0 0 0 0 0 -0.3120 3.7107 -2.8208 H 0 0 0 0 0 0 -1.8934 3.0405 -2.4255 H 0 0 0 0 0 0 -2.3035 4.9363 -0.8314 H 0 0 0 0 0 0 -0.7728 5.6461 -1.2452 H 0 0 0 0 0 0 -2.0198 2.2574 0.2275 H 0 0 0 0 0 0 3.1604 2.3476 0.0771 H 0 0 0 0 0 0 2.4205 0.7653 0.1954 H 0 0 0 0 0 0 4.5448 0.8592 -1.2461 H 0 0 0 0 0 0 2.7326 0.2563 -4.4585 H 0 0 0 0 0 0 3.9031 -0.3708 -6.5232 H 0 0 0 0 0 0 6.3809 -0.4545 -6.5954 H 0 0 0 0 0 0 6.5399 0.7509 -2.4609 H 0 0 0 0 0 0 0.1268 6.4807 0.7502 H 0 0 0 0 0 0 -0.2053 7.6754 2.8866 H 0 0 0 0 0 0 -2.1320 4.2086 4.5506 H 0 0 0 0 0 0 -1.8223 2.9946 2.4388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03595402 > 3_S_9_4_23_2 > -22.8845 > 9.86298e-05 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC03595402-4086 $$$$ ZINC03595435 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.8151 8.8237 2.4747 C 0 0 0 0 0 0 -0.5650 8.1371 3.0576 C 0 0 1 0 0 0 0.5710 9.1361 3.2919 C 0 0 0 0 0 0 1.0744 9.8455 2.4205 O 0 0 0 0 0 0 0.9078 9.1276 4.5815 N 0 0 0 0 0 0 0.0780 8.3452 5.2828 C 0 0 0 0 0 0 0.0637 8.1950 6.4985 O 0 0 0 0 0 0 -0.7908 7.7775 4.4444 N 0 0 0 0 0 0 1.8132 10.1050 5.1916 C 0 0 0 0 0 0 3.2332 9.5595 5.3200 C 0 0 0 0 0 0 3.7022 9.3854 6.4411 O 0 0 0 0 0 0 3.8859 9.2770 4.1774 N 0 0 0 0 0 0 5.2306 8.8305 4.0316 C 0 0 0 0 0 0 6.2268 9.3864 4.8724 C 0 0 0 0 0 0 7.5754 9.0227 4.7429 C 0 0 0 0 0 0 7.9500 8.1021 3.7559 C 0 0 0 0 0 0 6.9763 7.5509 2.9052 C 0 0 0 0 0 0 5.6011 7.8939 3.0128 C 0 0 0 0 0 0 4.5712 7.2368 2.0519 C 0 0 0 0 0 0 5.2040 6.1883 1.1041 C 0 0 0 0 0 0 3.4917 6.4708 2.8468 C 0 0 0 0 0 0 3.9351 8.3003 1.1323 C 0 0 0 0 0 0 -0.1017 6.9582 2.1854 C 0 0 0 0 0 0 -0.0959 5.6291 2.6725 C 0 0 0 0 0 0 0.3186 4.5652 1.8483 C 0 0 0 0 0 0 0.7386 4.7921 0.5233 C 0 0 0 0 0 0 0.7223 6.1188 0.0290 C 0 0 0 0 0 0 0.3029 7.1832 0.8495 C 0 0 0 0 0 0 1.1427 3.6883 -0.1970 O 0 0 0 0 0 0 1.6433 3.8153 -1.4555 C 0 0 0 0 0 0 2.7531 4.5953 -1.4750 F 0 0 0 0 0 0 0.7227 4.3255 -2.3111 F 0 0 0 0 0 0 -2.6516 8.1278 2.4090 H 0 0 0 0 0 0 -2.1333 9.6697 3.0857 H 0 0 0 0 0 0 -1.6283 9.2066 1.4707 H 0 0 0 0 0 0 -1.5246 7.1608 4.7521 H 0 0 0 0 0 0 1.8427 11.0302 4.6137 H 0 0 0 0 0 0 1.4557 10.3902 6.1832 H 0 0 0 0 0 0 3.3479 9.3451 3.3266 H 0 0 0 0 0 0 5.9676 10.1091 5.6325 H 0 0 0 0 0 0 8.3179 9.4531 5.3987 H 0 0 0 0 0 0 8.9866 7.8170 3.6488 H 0 0 0 0 0 0 7.3345 6.8506 2.1690 H 0 0 0 0 0 0 5.6725 5.3727 1.6567 H 0 0 0 0 0 0 4.4538 5.7349 0.4546 H 0 0 0 0 0 0 5.9526 6.6308 0.4459 H 0 0 0 0 0 0 2.8516 7.1078 3.4495 H 0 0 0 0 0 0 2.8323 5.9199 2.1788 H 0 0 0 0 0 0 3.9473 5.7432 3.5196 H 0 0 0 0 0 0 4.6973 8.8025 0.5354 H 0 0 0 0 0 0 3.2247 7.8512 0.4377 H 0 0 0 0 0 0 3.3988 9.0749 1.6703 H 0 0 0 0 0 0 -0.4038 5.3985 3.6813 H 0 0 0 0 0 0 0.3227 3.5580 2.2390 H 0 0 0 0 0 0 1.0317 6.3479 -0.9797 H 0 0 0 0 0 0 0.3052 8.1844 0.4419 H 0 0 0 0 0 0 1.9246 2.8286 -1.8206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 57 1 0 0 0 M END > ZINC03595435 > 2_R_8_3_23_1 > -31.1392 > 0.000115529 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03595435-4087 $$$$ ZINC03595578 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5130 5.6425 1.7527 C 0 0 0 0 0 0 0.1270 4.4470 0.8987 C 0 0 0 0 0 0 -1.0546 3.7390 1.2041 C 0 0 0 0 0 0 -1.4457 2.6355 0.4239 C 0 0 0 0 0 0 -0.6540 2.2322 -0.6662 C 0 0 0 0 0 0 0.5266 2.9323 -0.9774 C 0 0 0 0 0 0 0.9233 4.0498 -0.2044 C 0 0 0 0 0 0 2.1211 4.7686 -0.4637 N 0 0 0 0 0 0 2.7686 4.9468 -1.6289 C 0 0 0 0 0 0 2.4248 4.4596 -2.7016 O 0 0 0 0 0 0 3.9946 5.8584 -1.5808 C 0 0 0 0 0 0 3.6214 7.2002 -1.1219 N 0 0 0 0 0 0 3.6032 7.5724 0.1578 C 0 0 0 0 0 0 3.7792 6.8311 1.1266 O 0 0 0 0 0 0 3.2682 9.0608 0.2440 C 0 0 2 0 0 0 3.2958 9.3471 -1.1783 N 0 0 0 0 0 0 3.4742 8.2578 -1.9288 C 0 0 0 0 0 0 3.5240 8.2596 -3.1529 O 0 0 0 0 0 0 4.3698 9.8611 0.9676 C 0 0 0 0 0 0 1.8804 9.2377 0.8844 C 0 0 0 0 0 0 1.7105 9.0257 2.2722 C 0 0 0 0 0 0 0.4445 9.1480 2.8757 C 0 0 0 0 0 0 -0.6915 9.4891 2.1026 C 0 0 0 0 0 0 -0.5206 9.7131 0.7230 C 0 0 0 0 0 0 0.7444 9.5911 0.1170 C 0 0 0 0 0 0 -1.9714 9.6171 2.5984 O 0 0 0 0 0 0 -2.2566 9.3150 3.8937 C 0 0 0 0 0 0 -1.9508 8.0253 4.1840 F 0 0 0 0 0 0 -1.6023 10.1342 4.7543 F 0 0 0 0 0 0 1.4767 5.4786 2.2352 H 0 0 0 0 0 0 0.5787 6.5376 1.1345 H 0 0 0 0 0 0 -0.2244 5.8337 2.5329 H 0 0 0 0 0 0 -1.6708 4.0402 2.0389 H 0 0 0 0 0 0 -2.3522 2.0979 0.6619 H 0 0 0 0 0 0 -0.9487 1.3833 -1.2656 H 0 0 0 0 0 0 1.1211 2.5917 -1.8123 H 0 0 0 0 0 0 2.5017 5.2777 0.3225 H 0 0 0 0 0 0 4.7446 5.4158 -0.9236 H 0 0 0 0 0 0 4.4482 5.8976 -2.5732 H 0 0 0 0 0 0 3.1655 10.2663 -1.5681 H 0 0 0 0 0 0 5.3407 9.7314 0.4874 H 0 0 0 0 0 0 4.1420 10.9271 0.9716 H 0 0 0 0 0 0 4.4866 9.5457 2.0046 H 0 0 0 0 0 0 2.5509 8.7422 2.8894 H 0 0 0 0 0 0 0.3688 8.9647 3.9369 H 0 0 0 0 0 0 -1.3779 9.9743 0.1197 H 0 0 0 0 0 0 0.8140 9.7614 -0.9471 H 0 0 0 0 0 0 -3.3251 9.4478 4.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 M END > ZINC03595578 > 15_S_16_13_20_19 > -38.2782 > 0.00012395 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03595578-4088 $$$$ ZINC03595579 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.6325 6.2121 1.1294 C 0 0 0 0 0 0 4.7663 6.5229 2.0915 C 0 0 0 0 0 0 5.9011 5.6847 2.1076 C 0 0 0 0 0 0 6.9618 5.9388 2.9964 C 0 0 0 0 0 0 6.8938 7.0363 3.8731 C 0 0 0 0 0 0 5.7659 7.8780 3.8631 C 0 0 0 0 0 0 4.6893 7.6248 2.9796 C 0 0 0 0 0 0 3.5443 8.4635 2.9143 N 0 0 0 0 0 0 2.9881 9.2169 3.8795 C 0 0 0 0 0 0 3.4286 9.3300 5.0194 O 0 0 0 0 0 0 1.6947 9.9392 3.5031 C 0 0 0 0 0 0 0.6636 8.9758 3.1043 N 0 0 0 0 0 0 0.4917 8.5414 1.8560 C 0 0 0 0 0 0 1.2280 8.7887 0.8991 O 0 0 0 0 0 0 -0.7355 7.6325 1.8042 C 0 0 1 0 0 0 -1.1891 7.8436 3.1664 N 0 0 0 0 0 0 -0.3530 8.5943 3.8867 C 0 0 0 0 0 0 -0.5290 8.8965 5.0609 O 0 0 0 0 0 0 -1.7940 8.1453 0.8072 C 0 0 0 0 0 0 -0.2916 6.1876 1.5164 C 0 0 0 0 0 0 -0.2838 5.1947 2.5255 C 0 0 0 0 0 0 0.1595 3.8885 2.2428 C 0 0 0 0 0 0 0.6048 3.5338 0.9550 C 0 0 0 0 0 0 0.5864 4.5206 -0.0600 C 0 0 0 0 0 0 0.1433 5.8272 0.2200 C 0 0 0 0 0 0 1.0343 2.2352 0.7826 O 0 0 0 0 0 0 1.5837 1.8272 -0.3930 C 0 0 0 0 0 0 2.6876 2.5514 -0.7056 F 0 0 0 0 0 0 0.6944 1.9042 -1.4143 F 0 0 0 0 0 0 3.4797 7.0361 0.4321 H 0 0 0 0 0 0 3.8351 5.3130 0.5468 H 0 0 0 0 0 0 2.7084 6.0456 1.6825 H 0 0 0 0 0 0 5.9639 4.8384 1.4389 H 0 0 0 0 0 0 7.8277 5.2927 3.0050 H 0 0 0 0 0 0 7.7076 7.2371 4.5545 H 0 0 0 0 0 0 5.7474 8.7205 4.5386 H 0 0 0 0 0 0 3.0334 8.4350 2.0424 H 0 0 0 0 0 0 1.9004 10.6461 2.6979 H 0 0 0 0 0 0 1.3611 10.5382 4.3529 H 0 0 0 0 0 0 -2.0323 7.4442 3.5451 H 0 0 0 0 0 0 -2.6849 7.5173 0.8231 H 0 0 0 0 0 0 -2.1032 9.1653 1.0400 H 0 0 0 0 0 0 -1.4173 8.1560 -0.2157 H 0 0 0 0 0 0 -0.6015 5.4138 3.5341 H 0 0 0 0 0 0 0.1674 3.1465 3.0280 H 0 0 0 0 0 0 0.9180 4.3018 -1.0639 H 0 0 0 0 0 0 0.1640 6.5600 -0.5738 H 0 0 0 0 0 0 1.8865 0.7858 -0.2943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 M END > ZINC03595579 > 15_R_16_13_20_19 > -38.2781 > 0.000139411 > 1 > 15_R_16_13_20_19 > 15_R_16_13_20_19 > ZINC03595579-4089 $$$$ ZINC03595580 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4531 -7.9615 -0.6250 C 0 0 0 0 0 0 2.5825 -7.5582 -2.0947 C 0 0 0 0 0 0 2.3423 -6.1623 -2.1957 O 0 0 0 0 0 0 2.4042 -5.5730 -3.4443 C 0 0 0 0 0 0 2.6988 -6.2784 -4.6380 C 0 0 0 0 0 0 2.7420 -5.6045 -5.8729 C 0 0 0 0 0 0 2.4916 -4.2222 -5.9294 C 0 0 0 0 0 0 2.1983 -3.5109 -4.7517 C 0 0 0 0 0 0 2.1549 -4.1829 -3.5061 C 0 0 0 0 0 0 1.8671 -3.5577 -2.2639 N 0 0 0 0 0 0 1.6123 -2.2744 -1.9671 C 0 0 0 0 0 0 1.5899 -1.3556 -2.7856 O 0 0 0 0 0 0 1.3428 -1.9883 -0.4868 C 0 0 0 0 0 0 0.9373 -0.5960 -0.2877 N 0 0 0 0 0 0 -0.3302 -0.1878 -0.2188 C 0 0 0 0 0 0 -1.3356 -0.8947 -0.3085 O 0 0 0 0 0 0 -0.3491 1.3156 0.0663 C 0 0 2 0 0 0 1.0723 1.4888 0.3054 N 0 0 0 0 0 0 1.7788 0.3850 0.0548 C 0 0 0 0 0 0 2.9965 0.2944 0.1783 O 0 0 0 0 0 0 -1.1431 1.6481 1.3454 C 0 0 0 0 0 0 -0.8659 2.0908 -1.1584 C 0 0 0 0 0 0 -2.2210 1.9771 -1.5449 C 0 0 0 0 0 0 -2.7210 2.6826 -2.6563 C 0 0 0 0 0 0 -1.8733 3.5264 -3.4139 C 0 0 0 0 0 0 -0.5232 3.6391 -3.0300 C 0 0 0 0 0 0 -0.0213 2.9350 -1.9186 C 0 0 0 0 0 0 -2.2681 4.2579 -4.5144 O 0 0 0 0 0 0 -3.5538 4.2239 -4.9573 C 0 0 0 0 0 0 -3.9218 2.9748 -5.3369 F 0 0 0 0 0 0 -4.4196 4.6797 -4.0176 F 0 0 0 0 0 0 3.1750 -7.4262 -0.0079 H 0 0 0 0 0 0 1.4556 -7.7394 -0.2453 H 0 0 0 0 0 0 2.6299 -9.0295 -0.4969 H 0 0 0 0 0 0 1.8587 -8.1144 -2.6926 H 0 0 0 0 0 0 3.5839 -7.8001 -2.4545 H 0 0 0 0 0 0 2.8958 -7.3389 -4.6357 H 0 0 0 0 0 0 2.9670 -6.1490 -6.7786 H 0 0 0 0 0 0 2.5230 -3.7029 -6.8764 H 0 0 0 0 0 0 2.0098 -2.4519 -4.8350 H 0 0 0 0 0 0 1.8618 -4.2072 -1.4918 H 0 0 0 0 0 0 2.2448 -2.2102 0.0859 H 0 0 0 0 0 0 0.5690 -2.6670 -0.1242 H 0 0 0 0 0 0 1.4926 2.3610 0.5787 H 0 0 0 0 0 0 -0.7711 1.0902 2.2057 H 0 0 0 0 0 0 -1.0784 2.7099 1.5833 H 0 0 0 0 0 0 -2.1994 1.3995 1.2381 H 0 0 0 0 0 0 -2.8914 1.3318 -0.9950 H 0 0 0 0 0 0 -3.7624 2.5555 -2.9106 H 0 0 0 0 0 0 0.1377 4.2746 -3.6009 H 0 0 0 0 0 0 1.0232 3.0538 -1.6733 H 0 0 0 0 0 0 -3.6391 4.8724 -5.8279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 52 1 0 0 0 M END > ZINC03595580 > 17_S_18_15_22_21 > -40.2556 > 0.000129325 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03595580-4090 $$$$ ZINC03595582 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.9758 12.3643 3.3822 C 0 0 0 0 0 0 7.5523 10.9626 3.5881 C 0 0 0 0 0 0 6.4813 10.0309 3.5475 O 0 0 0 0 0 0 6.7706 8.6892 3.7095 C 0 0 0 0 0 0 8.0773 8.1815 3.9193 C 0 0 0 0 0 0 8.2893 6.7988 4.0744 C 0 0 0 0 0 0 7.2015 5.9098 4.0213 C 0 0 0 0 0 0 5.8998 6.4012 3.8138 C 0 0 0 0 0 0 5.6798 7.7914 3.6586 C 0 0 0 0 0 0 4.4082 8.3861 3.4436 N 0 0 0 0 0 0 3.1862 7.8377 3.3673 C 0 0 0 0 0 0 2.9471 6.6362 3.4857 O 0 0 0 0 0 0 2.0423 8.8255 3.1193 C 0 0 0 0 0 0 0.7770 8.1201 2.9104 N 0 0 0 0 0 0 0.2805 7.8118 1.7119 C 0 0 0 0 0 0 0.7907 8.0632 0.6186 O 0 0 0 0 0 0 -1.0845 7.1461 1.9001 C 0 0 1 0 0 0 -1.2181 7.3704 3.3282 N 0 0 0 0 0 0 -0.1193 7.8925 3.8762 C 0 0 0 0 0 0 0.0046 8.1614 5.0673 O 0 0 0 0 0 0 -2.1987 7.8954 1.1423 C 0 0 0 0 0 0 -1.0170 5.6579 1.5148 C 0 0 0 0 0 0 -1.1420 4.6302 2.4803 C 0 0 0 0 0 0 -1.0846 3.2761 2.0982 C 0 0 0 0 0 0 -0.9045 2.9069 0.7513 C 0 0 0 0 0 0 -0.7787 3.9320 -0.2173 C 0 0 0 0 0 0 -0.8352 5.2867 0.1628 C 0 0 0 0 0 0 -0.8644 1.5556 0.4789 O 0 0 0 0 0 0 -0.7047 1.0987 -0.7924 C 0 0 0 0 0 0 0.4754 1.5010 -1.3265 F 0 0 0 0 0 0 -1.7203 1.4966 -1.5990 F 0 0 0 0 0 0 6.4682 12.4406 2.4204 H 0 0 0 0 0 0 6.2556 12.6092 4.1632 H 0 0 0 0 0 0 7.7638 13.1171 3.4055 H 0 0 0 0 0 0 8.0639 10.9143 4.5507 H 0 0 0 0 0 0 8.2772 10.7453 2.8020 H 0 0 0 0 0 0 8.9371 8.8313 3.9655 H 0 0 0 0 0 0 9.2883 6.4193 4.2337 H 0 0 0 0 0 0 7.3618 4.8477 4.1389 H 0 0 0 0 0 0 5.0907 5.6884 3.7771 H 0 0 0 0 0 0 4.4588 9.3879 3.3362 H 0 0 0 0 0 0 2.2824 9.4439 2.2528 H 0 0 0 0 0 0 1.9678 9.5013 3.9730 H 0 0 0 0 0 0 -2.0301 7.1118 3.8626 H 0 0 0 0 0 0 -3.1766 7.4619 1.3519 H 0 0 0 0 0 0 -2.2346 8.9496 1.4200 H 0 0 0 0 0 0 -2.0466 7.8560 0.0632 H 0 0 0 0 0 0 -1.2752 4.8557 3.5276 H 0 0 0 0 0 0 -1.1769 2.5061 2.8499 H 0 0 0 0 0 0 -0.6332 3.7044 -1.2624 H 0 0 0 0 0 0 -0.7235 6.0449 -0.5993 H 0 0 0 0 0 0 -0.7046 0.0099 -0.7734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 52 1 0 0 0 M END > ZINC03595582 > 17_R_18_15_22_21 > -40.2556 > 6.04611e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03595582-4091 $$$$ ZINC03595601 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2386 7.7925 0.7488 C 0 0 0 0 0 0 -1.1244 7.1811 1.6218 C 0 0 1 0 0 0 0.2385 7.8137 1.3323 C 0 0 0 0 0 0 0.7548 7.8821 0.2153 O 0 0 0 0 0 0 0.7284 8.3162 2.4660 N 0 0 0 0 0 0 -0.1707 8.2444 3.4532 C 0 0 0 0 0 0 -0.0535 8.7042 4.5851 O 0 0 0 0 0 0 -1.2645 7.6338 2.9940 N 0 0 0 0 0 0 1.9895 9.0531 2.5589 C 0 0 0 0 0 0 3.1396 8.1198 2.9475 C 0 0 0 0 0 0 2.9017 6.9738 3.3288 O 0 0 0 0 0 0 4.3691 8.6472 2.8286 N 0 0 0 0 0 0 5.6533 8.0665 3.0616 C 0 0 0 0 0 0 5.8036 6.9560 3.9308 C 0 0 0 0 0 0 7.0648 6.3848 4.1676 C 0 0 0 0 0 0 8.2027 6.9204 3.5469 C 0 0 0 0 0 0 8.0767 8.0332 2.6972 C 0 0 0 0 0 0 6.8145 8.6310 2.4425 C 0 0 0 0 0 0 6.7509 9.8330 1.5361 C 0 0 0 0 0 0 5.7437 10.5315 1.3839 O 0 0 0 0 0 0 7.9104 10.0836 0.8978 O 0 0 0 0 0 0 7.9926 11.1811 0.0052 C 0 0 0 0 0 0 -1.0494 5.6504 1.4834 C 0 0 0 0 0 0 -1.1701 4.7927 2.6031 C 0 0 0 0 0 0 -1.1056 3.3948 2.4461 C 0 0 0 0 0 0 -0.9225 2.8126 1.1772 C 0 0 0 0 0 0 -0.8007 3.6672 0.0549 C 0 0 0 0 0 0 -0.8643 5.0654 0.2097 C 0 0 0 0 0 0 -0.8754 1.4351 1.1279 O 0 0 0 0 0 0 -0.7124 0.7785 -0.0522 C 0 0 0 0 0 0 0.4659 1.0947 -0.6448 F 0 0 0 0 0 0 -1.7295 1.0349 -0.9126 F 0 0 0 0 0 0 -3.2155 7.3940 1.0225 H 0 0 0 0 0 0 -2.2801 8.8776 0.8523 H 0 0 0 0 0 0 -2.0819 7.5801 -0.3092 H 0 0 0 0 0 0 -2.0775 7.4616 3.5609 H 0 0 0 0 0 0 2.2196 9.5368 1.6080 H 0 0 0 0 0 0 1.9165 9.8487 3.3022 H 0 0 0 0 0 0 4.4010 9.5680 2.4078 H 0 0 0 0 0 0 4.9572 6.5208 4.4403 H 0 0 0 0 0 0 7.1550 5.5351 4.8288 H 0 0 0 0 0 0 9.1738 6.4821 3.7277 H 0 0 0 0 0 0 8.9789 8.4230 2.2488 H 0 0 0 0 0 0 7.2779 11.0719 -0.8116 H 0 0 0 0 0 0 7.7893 12.1195 0.5229 H 0 0 0 0 0 0 8.9933 11.2379 -0.4229 H 0 0 0 0 0 0 -1.3052 5.1847 3.5998 H 0 0 0 0 0 0 -1.1947 2.7567 3.3130 H 0 0 0 0 0 0 -0.6530 3.2735 -0.9393 H 0 0 0 0 0 0 -0.7553 5.6902 -0.6654 H 0 0 0 0 0 0 -0.7069 -0.2927 0.1436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 51 1 0 0 0 M END > ZINC03595601 > 2_R_8_3_23_1 > -23.5412 > 9.59968e-05 > 1 > 2_R_8_3_23_1 > 2_R_8_3_23_1 > ZINC03595601-4092 $$$$ ZINC03595996 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.6135 -1.8991 -0.6750 C 0 0 0 0 0 0 6.5468 -0.4491 -0.1812 C 0 0 0 0 0 0 7.7630 0.3858 -0.6417 C 0 0 0 0 0 0 7.7731 1.8803 -0.2151 C 0 0 1 0 0 0 6.5937 2.6673 -0.7991 C 0 0 0 0 0 0 6.3902 2.8445 -2.0018 O 0 0 0 0 0 0 5.8411 3.1193 0.2047 N 0 0 0 0 0 0 6.3672 2.7986 1.3905 C 0 0 0 0 0 0 5.9478 3.1457 2.4908 O 0 0 0 0 0 0 7.4345 2.0249 1.1912 N 0 0 0 0 0 0 4.6724 3.9820 0.0344 C 0 0 0 0 0 0 3.3835 3.1539 0.0153 C 0 0 0 0 0 0 3.4381 1.9241 0.0025 O 0 0 0 0 0 0 2.2415 3.8606 0.0306 N 0 0 0 0 0 0 0.8977 3.3901 0.0192 C 0 0 0 0 0 0 0.5296 2.1410 -0.5402 C 0 0 0 0 0 0 -0.8164 1.7312 -0.5528 C 0 0 0 0 0 0 -1.8104 2.5665 -0.0152 C 0 0 0 0 0 0 -1.4596 3.8148 0.5311 C 0 0 0 0 0 0 -0.1119 4.2337 0.5480 C 0 0 0 0 0 0 0.2316 5.5866 1.1489 C 0 0 0 0 0 0 -1.1583 0.5362 -1.0892 F 0 0 0 0 0 0 9.1034 2.5654 -0.5831 C 0 0 0 0 0 0 9.5370 2.5868 -1.9306 C 0 0 0 0 0 0 10.7540 3.1964 -2.2899 C 0 0 0 0 0 0 11.5614 3.7917 -1.3042 C 0 0 0 0 0 0 11.1484 3.7758 0.0402 C 0 0 0 0 0 0 9.9304 3.1667 0.3997 C 0 0 0 0 0 0 5.7440 -2.4636 -0.3366 H 0 0 0 0 0 0 6.6321 -1.9452 -1.7644 H 0 0 0 0 0 0 7.5037 -2.4059 -0.3013 H 0 0 0 0 0 0 6.4790 -0.4532 0.9072 H 0 0 0 0 0 0 5.6204 0.0009 -0.5426 H 0 0 0 0 0 0 7.8326 0.3238 -1.7286 H 0 0 0 0 0 0 8.6691 -0.0881 -0.2626 H 0 0 0 0 0 0 7.9870 1.6407 1.9384 H 0 0 0 0 0 0 4.7451 4.5472 -0.8962 H 0 0 0 0 0 0 4.6234 4.7137 0.8425 H 0 0 0 0 0 0 2.3490 4.8562 0.1302 H 0 0 0 0 0 0 1.2629 1.4793 -0.9756 H 0 0 0 0 0 0 -2.8416 2.2462 -0.0283 H 0 0 0 0 0 0 -2.2353 4.4472 0.9377 H 0 0 0 0 0 0 0.6432 6.2500 0.3880 H 0 0 0 0 0 0 -0.6503 6.0698 1.5707 H 0 0 0 0 0 0 0.9619 5.4744 1.9512 H 0 0 0 0 0 0 8.9284 2.1422 -2.7057 H 0 0 0 0 0 0 11.0663 3.2082 -3.3243 H 0 0 0 0 0 0 12.4955 4.2598 -1.5794 H 0 0 0 0 0 0 11.7683 4.2320 0.7986 H 0 0 0 0 0 0 9.6506 3.1749 1.4423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03595996 > 4_R_10_5_23_3 > -26.9422 > 0.000118959 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03595996-4093 $$$$ ZINC03595998 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.9961 1.9093 -0.9947 C 0 0 0 0 0 0 4.8406 1.0927 -0.4044 C 0 0 0 0 0 0 4.6916 -0.2895 -1.0796 C 0 0 0 0 0 0 3.5243 -1.1810 -0.5717 C 0 0 2 0 0 0 2.1503 -0.5469 -0.8167 C 0 0 0 0 0 0 1.6814 -0.2797 -1.9253 O 0 0 0 0 0 0 1.5602 -0.3320 0.3593 N 0 0 0 0 0 0 2.3125 -0.7773 1.3704 C 0 0 0 0 0 0 2.0028 -0.7998 2.5577 O 0 0 0 0 0 0 3.4775 -1.2034 0.8810 N 0 0 0 0 0 0 0.2025 0.1910 0.5058 C 0 0 0 0 0 0 0.2199 1.7221 0.5422 C 0 0 0 0 0 0 1.2594 2.3195 0.8203 O 0 0 0 0 0 0 -0.9419 2.3246 0.2409 N 0 0 0 0 0 0 -1.2370 3.7161 0.1845 C 0 0 0 0 0 0 -0.5409 4.6759 0.9606 C 0 0 0 0 0 0 -0.8871 6.0379 0.8930 C 0 0 0 0 0 0 -1.9365 6.4556 0.0568 C 0 0 0 0 0 0 -2.6437 5.5106 -0.7092 C 0 0 0 0 0 0 -2.3029 4.1424 -0.6476 C 0 0 0 0 0 0 -3.0840 3.1492 -1.4920 C 0 0 0 0 0 0 -0.2165 6.9477 1.6381 F 0 0 0 0 0 0 3.5754 -2.5909 -1.1911 C 0 0 0 0 0 0 3.5480 -2.7449 -2.5981 C 0 0 0 0 0 0 3.6048 -4.0220 -3.1878 C 0 0 0 0 0 0 3.6946 -5.1681 -2.3778 C 0 0 0 0 0 0 3.7271 -5.0336 -0.9781 C 0 0 0 0 0 0 3.6697 -3.7560 -0.3881 C 0 0 0 0 0 0 6.9495 1.3943 -0.8734 H 0 0 0 0 0 0 5.8465 2.0945 -2.0590 H 0 0 0 0 0 0 6.0777 2.8779 -0.5003 H 0 0 0 0 0 0 3.9180 1.6666 -0.5082 H 0 0 0 0 0 0 5.0069 0.9758 0.6670 H 0 0 0 0 0 0 5.6260 -0.8373 -0.9514 H 0 0 0 0 0 0 4.5854 -0.1389 -2.1548 H 0 0 0 0 0 0 4.2174 -1.5683 1.4561 H 0 0 0 0 0 0 -0.2568 -0.1761 1.4250 H 0 0 0 0 0 0 -0.4232 -0.1568 -0.3178 H 0 0 0 0 0 0 -1.6817 1.7134 -0.0620 H 0 0 0 0 0 0 0.2610 4.3898 1.6244 H 0 0 0 0 0 0 -2.1973 7.5025 0.0096 H 0 0 0 0 0 0 -3.4496 5.8466 -1.3453 H 0 0 0 0 0 0 -3.6235 2.4470 -0.8561 H 0 0 0 0 0 0 -3.8137 3.6537 -2.1260 H 0 0 0 0 0 0 -2.4118 2.5896 -2.1436 H 0 0 0 0 0 0 3.4714 -1.8781 -3.2397 H 0 0 0 0 0 0 3.5776 -4.1211 -4.2634 H 0 0 0 0 0 0 3.7382 -6.1487 -2.8296 H 0 0 0 0 0 0 3.7969 -5.9133 -0.3546 H 0 0 0 0 0 0 3.6983 -3.6960 0.6895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03595998 > 4_S_10_5_23_3 > -26.9878 > 0.000163625 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03595998-4094 $$$$ ZINC03596143 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4807 -7.3738 -0.5667 C 0 0 0 0 0 0 1.7150 -6.5784 -0.1254 C 0 0 0 0 0 0 3.0345 -7.2306 -0.5966 C 0 0 0 0 0 0 4.3441 -6.4819 -0.2227 C 0 0 1 0 0 0 4.4245 -5.0858 -0.8518 C 0 0 0 0 0 0 4.4470 -4.8583 -2.0631 O 0 0 0 0 0 0 4.4653 -4.1778 0.1241 N 0 0 0 0 0 0 4.4764 -4.7572 1.3281 C 0 0 0 0 0 0 4.5923 -4.1869 2.4090 O 0 0 0 0 0 0 4.3328 -6.0734 1.1724 N 0 0 0 0 0 0 4.6284 -2.7407 -0.0928 C 0 0 0 0 0 0 3.2695 -2.0332 -0.0865 C 0 0 0 0 0 0 2.2289 -2.6914 -0.1002 O 0 0 0 0 0 0 3.3152 -0.6913 -0.0498 N 0 0 0 0 0 0 2.2358 0.2371 -0.0340 C 0 0 0 0 0 0 1.0012 -0.0478 -0.6658 C 0 0 0 0 0 0 -0.0332 0.9041 -0.6783 C 0 0 0 0 0 0 0.1609 2.1576 -0.0742 C 0 0 0 0 0 0 1.3856 2.4633 0.5468 C 0 0 0 0 0 0 2.4304 1.5044 0.5783 C 0 0 0 0 0 0 3.7517 1.8380 1.2643 C 0 0 0 0 0 0 1.5761 4.0327 1.2470 Cl 0 0 0 0 0 0 5.5928 -7.3049 -0.5943 C 0 0 0 0 0 0 5.7969 -7.7109 -1.9351 C 0 0 0 0 0 0 6.9238 -8.4731 -2.2972 C 0 0 0 0 0 0 7.8646 -8.8464 -1.3208 C 0 0 0 0 0 0 7.6754 -8.4556 0.0170 C 0 0 0 0 0 0 6.5484 -7.6925 0.3791 C 0 0 0 0 0 0 0.4946 -8.3862 -0.1620 H 0 0 0 0 0 0 -0.4344 -6.8914 -0.2216 H 0 0 0 0 0 0 0.4250 -7.4464 -1.6534 H 0 0 0 0 0 0 1.7028 -6.4884 0.9613 H 0 0 0 0 0 0 1.6346 -5.5626 -0.5163 H 0 0 0 0 0 0 2.9906 -7.3552 -1.6795 H 0 0 0 0 0 0 3.0846 -8.2403 -0.1874 H 0 0 0 0 0 0 4.2931 -6.7208 1.9409 H 0 0 0 0 0 0 5.1224 -2.5493 -1.0468 H 0 0 0 0 0 0 5.2672 -2.3137 0.6820 H 0 0 0 0 0 0 4.2327 -0.2901 0.0518 H 0 0 0 0 0 0 0.8307 -0.9942 -1.1588 H 0 0 0 0 0 0 -0.9720 0.6736 -1.1603 H 0 0 0 0 0 0 -0.6304 2.8928 -0.0912 H 0 0 0 0 0 0 4.4563 2.2499 0.5419 H 0 0 0 0 0 0 3.6228 2.5666 2.0639 H 0 0 0 0 0 0 4.1996 0.9611 1.7307 H 0 0 0 0 0 0 5.0907 -7.4283 -2.7034 H 0 0 0 0 0 0 7.0663 -8.7692 -3.3266 H 0 0 0 0 0 0 8.7299 -9.4311 -1.5981 H 0 0 0 0 0 0 8.3972 -8.7426 0.7682 H 0 0 0 0 0 0 6.4398 -7.4142 1.4165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03596143 > 4_R_10_5_23_3 > -24.851 > 6.7203e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03596143-4095 $$$$ ZINC03596145 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.5725 5.5558 -1.2297 C 0 0 0 0 0 0 7.5905 4.0774 -0.8238 C 0 0 0 0 0 0 8.7587 3.3029 -1.4747 C 0 0 0 0 0 0 8.8462 1.7862 -1.1471 C 0 0 2 0 0 0 7.6206 1.0061 -1.6380 C 0 0 0 0 0 0 7.2791 0.8985 -2.8174 O 0 0 0 0 0 0 7.0010 0.4741 -0.5836 N 0 0 0 0 0 0 7.6571 0.7365 0.5504 C 0 0 0 0 0 0 7.3761 0.3137 1.6682 O 0 0 0 0 0 0 8.6786 1.5484 0.2773 N 0 0 0 0 0 0 5.8376 -0.4082 -0.6694 C 0 0 0 0 0 0 4.5408 0.3828 -0.4700 C 0 0 0 0 0 0 4.5625 1.6139 -0.4559 O 0 0 0 0 0 0 3.4315 -0.3561 -0.3034 N 0 0 0 0 0 0 2.0921 0.0810 -0.0976 C 0 0 0 0 0 0 1.6159 1.2986 -0.6412 C 0 0 0 0 0 0 0.2761 1.6858 -0.4652 C 0 0 0 0 0 0 -0.6070 0.8523 0.2415 C 0 0 0 0 0 0 -0.1550 -0.3674 0.7772 C 0 0 0 0 0 0 1.1987 -0.7602 0.6185 C 0 0 0 0 0 0 1.6852 -2.0786 1.2128 C 0 0 0 0 0 0 -1.2950 -1.3648 1.6111 Cl 0 0 0 0 0 0 10.1360 1.1586 -1.7101 C 0 0 0 0 0 0 10.4076 1.2292 -3.0977 C 0 0 0 0 0 0 11.5847 0.6735 -3.6342 C 0 0 0 0 0 0 12.5135 0.0410 -2.7887 C 0 0 0 0 0 0 12.2621 -0.0344 -1.4070 C 0 0 0 0 0 0 11.0842 0.5208 -0.8703 C 0 0 0 0 0 0 8.4914 6.0613 -0.9313 H 0 0 0 0 0 0 7.4617 5.6682 -2.3087 H 0 0 0 0 0 0 6.7392 6.0769 -0.7571 H 0 0 0 0 0 0 6.6363 3.6266 -1.1022 H 0 0 0 0 0 0 7.6517 4.0140 0.2631 H 0 0 0 0 0 0 9.6946 3.7758 -1.1748 H 0 0 0 0 0 0 8.6986 3.4321 -2.5563 H 0 0 0 0 0 0 9.3087 1.9003 0.9775 H 0 0 0 0 0 0 5.9063 -1.1949 0.0837 H 0 0 0 0 0 0 5.8029 -0.9057 -1.6400 H 0 0 0 0 0 0 3.5760 -1.3505 -0.2451 H 0 0 0 0 0 0 2.2655 1.9492 -1.2091 H 0 0 0 0 0 0 -0.0745 2.6189 -0.8814 H 0 0 0 0 0 0 -1.6389 1.1450 0.3694 H 0 0 0 0 0 0 1.6024 -2.8763 0.4747 H 0 0 0 0 0 0 2.7204 -2.0156 1.5468 H 0 0 0 0 0 0 1.1071 -2.3679 2.0895 H 0 0 0 0 0 0 9.7037 1.7037 -3.7671 H 0 0 0 0 0 0 11.7727 0.7317 -4.6967 H 0 0 0 0 0 0 13.4170 -0.3859 -3.1999 H 0 0 0 0 0 0 12.9754 -0.5195 -0.7562 H 0 0 0 0 0 0 10.9297 0.4427 0.1953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03596145 > 4_S_10_5_23_3 > -24.851 > 9.47812e-05 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03596145-4096 $$$$ ZINC03596173 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9099 3.8359 0.8227 C 0 0 0 0 0 0 1.1335 2.3321 0.6241 C 0 0 0 0 0 0 -0.1882 1.5672 0.3867 C 0 0 0 0 0 0 -0.0637 0.0371 0.1439 C 0 0 1 0 0 0 0.7390 -0.2950 -1.1195 C 0 0 0 0 0 0 0.4178 0.0286 -2.2648 O 0 0 0 0 0 0 1.8280 -0.9797 -0.7683 N 0 0 0 0 0 0 1.8567 -1.2067 0.5484 C 0 0 0 0 0 0 2.6866 -1.8771 1.1555 O 0 0 0 0 0 0 0.8280 -0.5754 1.1148 N 0 0 0 0 0 0 2.7865 -1.5418 -1.7197 C 0 0 0 0 0 0 3.9494 -0.5736 -1.9605 C 0 0 0 0 0 0 3.9951 0.4989 -1.3582 O 0 0 0 0 0 0 4.8629 -0.9858 -2.8528 N 0 0 0 0 0 0 6.0469 -0.3481 -3.3189 C 0 0 0 0 0 0 6.6094 0.8134 -2.7331 C 0 0 0 0 0 0 7.7913 1.3737 -3.2558 C 0 0 0 0 0 0 8.4269 0.7809 -4.3624 C 0 0 0 0 0 0 7.8798 -0.3776 -4.9446 C 0 0 0 0 0 0 6.6984 -0.9411 -4.4253 C 0 0 0 0 0 0 6.0552 -2.3699 -5.1584 Cl 0 0 0 0 0 0 -1.4457 -0.6422 0.0890 C 0 0 0 0 0 0 -2.4041 -0.2162 -0.8620 C 0 0 0 0 0 0 -3.6773 -0.8136 -0.9240 C 0 0 0 0 0 0 -4.0151 -1.8459 -0.0307 C 0 0 0 0 0 0 -3.0768 -2.2788 0.9235 C 0 0 0 0 0 0 -1.8027 -1.6817 0.9852 C 0 0 0 0 0 0 0.2719 4.0324 1.6848 H 0 0 0 0 0 0 1.8575 4.3498 0.9876 H 0 0 0 0 0 0 0.4399 4.2847 -0.0531 H 0 0 0 0 0 0 1.6489 1.9365 1.4999 H 0 0 0 0 0 0 1.8108 2.1874 -0.2194 H 0 0 0 0 0 0 -0.7037 2.0228 -0.4599 H 0 0 0 0 0 0 -0.8386 1.7287 1.2471 H 0 0 0 0 0 0 0.6498 -0.5860 2.1044 H 0 0 0 0 0 0 3.1806 -2.4890 -1.3478 H 0 0 0 0 0 0 2.2960 -1.7591 -2.6701 H 0 0 0 0 0 0 4.6674 -1.8671 -3.3040 H 0 0 0 0 0 0 6.1596 1.2944 -1.8782 H 0 0 0 0 0 0 8.2100 2.2610 -2.8023 H 0 0 0 0 0 0 9.3336 1.2122 -4.7620 H 0 0 0 0 0 0 8.3667 -0.8378 -5.7917 H 0 0 0 0 0 0 -2.1629 0.5699 -1.5638 H 0 0 0 0 0 0 -4.3942 -0.4797 -1.6604 H 0 0 0 0 0 0 -4.9920 -2.3052 -0.0782 H 0 0 0 0 0 0 -3.3352 -3.0716 1.6106 H 0 0 0 0 0 0 -1.1121 -2.0425 1.7325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596173 > 4_R_10_5_22_3 > -29.6113 > 9.6931e-05 > 1 > 4_R_10_5_22_3 > 4_R_10_5_22_3 > ZINC03596173-4097 $$$$ ZINC03596175 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6041 7.5268 -2.2027 C 0 0 0 0 0 0 -1.3490 7.2026 -1.3841 C 0 0 0 0 0 0 -1.2783 5.7125 -0.9807 C 0 0 0 0 0 0 -0.0549 5.2896 -0.1205 C 0 0 2 0 0 0 -0.0169 5.9993 1.2380 C 0 0 0 0 0 0 -0.8786 5.8942 2.1132 O 0 0 0 0 0 0 1.0898 6.7401 1.3043 N 0 0 0 0 0 0 1.8379 6.5970 0.2062 C 0 0 0 0 0 0 2.9469 7.0850 0.0098 O 0 0 0 0 0 0 1.1791 5.8319 -0.6646 N 0 0 0 0 0 0 1.5056 7.4905 2.4892 C 0 0 0 0 0 0 1.0094 8.9386 2.4209 C 0 0 0 0 0 0 0.3789 9.3298 1.4387 O 0 0 0 0 0 0 1.3082 9.6976 3.4863 N 0 0 0 0 0 0 1.0023 11.0605 3.7600 C 0 0 0 0 0 0 0.4745 11.9655 2.8055 C 0 0 0 0 0 0 0.2090 13.3021 3.1621 C 0 0 0 0 0 0 0.4708 13.7515 4.4696 C 0 0 0 0 0 0 1.0031 12.8617 5.4210 C 0 0 0 0 0 0 1.2700 11.5246 5.0689 C 0 0 0 0 0 0 1.9313 10.4575 6.2589 Cl 0 0 0 0 0 0 -0.0015 3.7622 0.0764 C 0 0 0 0 0 0 1.1142 2.9940 -0.3433 C 0 0 0 0 0 0 1.1344 1.5972 -0.1635 C 0 0 0 0 0 0 0.0410 0.9454 0.4347 C 0 0 0 0 0 0 -1.0742 1.6929 0.8531 C 0 0 0 0 0 0 -1.0948 3.0890 0.6727 C 0 0 0 0 0 0 -2.6370 6.9477 -3.1260 H 0 0 0 0 0 0 -3.5114 7.3108 -1.6375 H 0 0 0 0 0 0 -2.6281 8.5831 -2.4730 H 0 0 0 0 0 0 -1.3377 7.8359 -0.4952 H 0 0 0 0 0 0 -0.4700 7.4801 -1.9668 H 0 0 0 0 0 0 -1.2871 5.1092 -1.8892 H 0 0 0 0 0 0 -2.1954 5.4547 -0.4490 H 0 0 0 0 0 0 1.5363 5.5966 -1.5747 H 0 0 0 0 0 0 1.1172 7.0189 3.3935 H 0 0 0 0 0 0 2.5932 7.4888 2.5783 H 0 0 0 0 0 0 1.7881 9.2263 4.2386 H 0 0 0 0 0 0 0.2677 11.6650 1.7899 H 0 0 0 0 0 0 -0.1955 13.9828 2.4266 H 0 0 0 0 0 0 0.2665 14.7773 4.7413 H 0 0 0 0 0 0 1.2089 13.2037 6.4245 H 0 0 0 0 0 0 1.9729 3.4555 -0.8071 H 0 0 0 0 0 0 1.9918 1.0239 -0.4857 H 0 0 0 0 0 0 0.0578 -0.1261 0.5733 H 0 0 0 0 0 0 -1.9152 1.1966 1.3156 H 0 0 0 0 0 0 -1.9588 3.6448 1.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596175 > 4_S_10_5_22_3 > -29.6112 > 9.27942e-05 > 1 > 4_S_10_5_22_3 > 4_S_10_5_22_3 > ZINC03596175-4098 $$$$ ZINC03596181 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9041 3.8415 0.8038 C 0 0 0 0 0 0 1.1302 2.3368 0.6151 C 0 0 0 0 0 0 -0.1897 1.5689 0.3773 C 0 0 0 0 0 0 -0.0625 0.0376 0.1437 C 0 0 1 0 0 0 0.7450 -0.3009 -1.1150 C 0 0 0 0 0 0 0.4289 0.0169 -2.2633 O 0 0 0 0 0 0 1.8330 -0.9832 -0.7563 N 0 0 0 0 0 0 1.8578 -1.2021 0.5618 C 0 0 0 0 0 0 2.6870 -1.8676 1.1751 O 0 0 0 0 0 0 0.8268 -0.5682 1.1211 N 0 0 0 0 0 0 2.7937 -1.5516 -1.7017 C 0 0 0 0 0 0 3.9555 -0.5835 -1.9479 C 0 0 0 0 0 0 4.0045 0.4899 -1.3476 O 0 0 0 0 0 0 4.8660 -0.9937 -2.8442 N 0 0 0 0 0 0 6.0444 -0.3482 -3.3129 C 0 0 0 0 0 0 6.6315 0.7818 -2.6903 C 0 0 0 0 0 0 7.8064 1.3528 -3.2171 C 0 0 0 0 0 0 8.4091 0.8011 -4.3613 C 0 0 0 0 0 0 7.8399 -0.3261 -4.9793 C 0 0 0 0 0 0 6.6657 -0.9009 -4.4572 C 0 0 0 0 0 0 5.9924 -2.2934 -5.2321 Cl 0 0 0 0 0 0 9.5382 1.3513 -4.8644 F 0 0 0 0 0 0 -1.4433 -0.6438 0.0878 C 0 0 0 0 0 0 -2.3987 -0.2248 -0.8692 C 0 0 0 0 0 0 -3.6709 -0.8243 -0.9325 C 0 0 0 0 0 0 -4.0105 -1.8518 -0.0344 C 0 0 0 0 0 0 -3.0752 -2.2777 0.9258 C 0 0 0 0 0 0 -1.8022 -1.6785 0.9887 C 0 0 0 0 0 0 1.8503 4.3577 0.9693 H 0 0 0 0 0 0 0.4368 4.2845 -0.0764 H 0 0 0 0 0 0 0.2625 4.0423 1.6622 H 0 0 0 0 0 0 1.6427 1.9471 1.4952 H 0 0 0 0 0 0 1.8109 2.1879 -0.2250 H 0 0 0 0 0 0 -0.7028 2.0190 -0.4737 H 0 0 0 0 0 0 -0.8434 1.7346 1.2344 H 0 0 0 0 0 0 0.6452 -0.5731 2.1102 H 0 0 0 0 0 0 3.1887 -2.4952 -1.3216 H 0 0 0 0 0 0 2.3047 -1.7773 -2.6508 H 0 0 0 0 0 0 4.6633 -1.8698 -3.3029 H 0 0 0 0 0 0 6.2074 1.2290 -1.8045 H 0 0 0 0 0 0 8.2493 2.2156 -2.7414 H 0 0 0 0 0 0 8.3080 -0.7498 -5.8550 H 0 0 0 0 0 0 -2.1562 0.5576 -1.5748 H 0 0 0 0 0 0 -4.3855 -0.4957 -1.6734 H 0 0 0 0 0 0 -4.9866 -2.3126 -0.0827 H 0 0 0 0 0 0 -3.3352 -3.0667 1.6168 H 0 0 0 0 0 0 -1.1141 -2.0338 1.7409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03596181 > 4_R_10_5_23_3 > -36.4798 > 6.43435e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03596181-4099 $$$$ ZINC03596183 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6219 7.5246 -2.1847 C 0 0 0 0 0 0 -1.3598 7.2019 -1.3762 C 0 0 0 0 0 0 -1.2858 5.7125 -0.9707 C 0 0 0 0 0 0 -0.0552 5.2913 -0.1199 C 0 0 2 0 0 0 -0.0061 6.0033 1.2371 C 0 0 0 0 0 0 -0.8610 5.9014 2.1192 O 0 0 0 0 0 0 1.1017 6.7434 1.2936 N 0 0 0 0 0 0 1.8404 6.5989 0.1893 C 0 0 0 0 0 0 2.9475 7.0875 -0.0166 O 0 0 0 0 0 0 1.1742 5.8329 -0.6750 N 0 0 0 0 0 0 1.5279 7.4936 2.4748 C 0 0 0 0 0 0 1.0292 8.9409 2.4116 C 0 0 0 0 0 0 0.3969 9.3355 1.4320 O 0 0 0 0 0 0 1.3254 9.6985 3.4788 N 0 0 0 0 0 0 1.0105 11.0593 3.7512 C 0 0 0 0 0 0 0.5318 11.9731 2.7790 C 0 0 0 0 0 0 0.2539 13.3074 3.1342 C 0 0 0 0 0 0 0.4560 13.7441 4.4553 C 0 0 0 0 0 0 0.9407 12.8478 5.4238 C 0 0 0 0 0 0 1.2201 11.5130 5.0744 C 0 0 0 0 0 0 1.8247 10.4341 6.2841 Cl 0 0 0 0 0 0 0.1891 15.0269 4.7931 F 0 0 0 0 0 0 0.0001 3.7644 0.0795 C 0 0 0 0 0 0 1.1123 2.9955 -0.3483 C 0 0 0 0 0 0 1.1343 1.5991 -0.1659 C 0 0 0 0 0 0 0.0461 0.9483 0.4428 C 0 0 0 0 0 0 -1.0656 1.6965 0.8692 C 0 0 0 0 0 0 -1.0881 3.0922 0.6863 C 0 0 0 0 0 0 -2.6627 6.9436 -3.1066 H 0 0 0 0 0 0 -3.5244 7.3097 -1.6114 H 0 0 0 0 0 0 -2.6483 8.5802 -2.4570 H 0 0 0 0 0 0 -1.3409 7.8369 -0.4888 H 0 0 0 0 0 0 -0.4859 7.4782 -1.9671 H 0 0 0 0 0 0 -1.3020 5.1076 -1.8780 H 0 0 0 0 0 0 -2.1984 5.4556 -0.4310 H 0 0 0 0 0 0 1.5238 5.5962 -1.5877 H 0 0 0 0 0 0 1.1490 7.0206 3.3824 H 0 0 0 0 0 0 2.6164 7.4933 2.5534 H 0 0 0 0 0 0 1.7965 9.2232 4.2346 H 0 0 0 0 0 0 0.3736 11.6817 1.7520 H 0 0 0 0 0 0 -0.1134 14.0001 2.3911 H 0 0 0 0 0 0 1.0991 13.1879 6.4360 H 0 0 0 0 0 0 1.9669 3.4561 -0.8204 H 0 0 0 0 0 0 1.9889 1.0252 -0.4944 H 0 0 0 0 0 0 0.0641 -0.1230 0.5833 H 0 0 0 0 0 0 -1.9027 1.2008 1.3396 H 0 0 0 0 0 0 -1.9494 3.6484 1.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03596183 > 4_S_10_5_23_3 > -36.4797 > 7.82636e-05 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03596183-4100 $$$$ ZINC03596189 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7411 -1.6518 3.5505 C 0 0 0 0 0 0 -0.0022 -0.8692 2.4587 C 0 0 0 0 0 0 -0.6922 -0.9875 1.0809 C 0 0 0 0 0 0 -0.0345 -0.2020 -0.0878 C 0 0 1 0 0 0 -0.0327 1.3129 0.1486 C 0 0 0 0 0 0 -1.0420 2.0105 0.2684 O 0 0 0 0 0 0 1.2300 1.7372 0.2052 N 0 0 0 0 0 0 2.0897 0.7368 -0.0103 C 0 0 0 0 0 0 3.3102 0.8305 -0.1016 O 0 0 0 0 0 0 1.4050 -0.4030 -0.1082 N 0 0 0 0 0 0 1.6172 3.1420 0.3327 C 0 0 0 0 0 0 1.8086 3.5229 1.8044 C 0 0 0 0 0 0 1.7478 2.6592 2.6797 O 0 0 0 0 0 0 2.0231 4.8282 2.0409 N 0 0 0 0 0 0 2.2425 5.4904 3.2811 C 0 0 0 0 0 0 2.7086 4.8379 4.4464 C 0 0 0 0 0 0 2.9212 5.5625 5.6349 C 0 0 0 0 0 0 2.6815 6.9580 5.6844 C 0 0 0 0 0 0 2.2295 7.6074 4.5145 C 0 0 0 0 0 0 2.0170 6.8814 3.3267 C 0 0 0 0 0 0 1.9306 9.3088 4.5184 Cl 0 0 0 0 0 0 2.8688 7.7290 6.8128 O 0 0 0 0 0 0 3.2981 7.0887 8.0050 C 0 0 0 0 0 0 -0.7034 -0.5277 -1.4372 C 0 0 0 0 0 0 -2.0915 -0.3081 -1.6078 C 0 0 0 0 0 0 -2.7273 -0.6084 -2.8275 C 0 0 0 0 0 0 -1.9841 -1.1387 -3.8971 C 0 0 0 0 0 0 -0.6048 -1.3674 -3.7438 C 0 0 0 0 0 0 0.0316 -1.0663 -2.5239 C 0 0 0 0 0 0 -0.2334 -1.5508 4.5104 H 0 0 0 0 0 0 -1.7609 -1.2866 3.6774 H 0 0 0 0 0 0 -0.7916 -2.7147 3.3126 H 0 0 0 0 0 0 1.0243 -1.2330 2.4015 H 0 0 0 0 0 0 0.0619 0.1775 2.7610 H 0 0 0 0 0 0 -1.7304 -0.6695 1.1860 H 0 0 0 0 0 0 -0.7353 -2.0424 0.8072 H 0 0 0 0 0 0 1.8394 -1.2981 -0.2549 H 0 0 0 0 0 0 2.5460 3.3325 -0.2076 H 0 0 0 0 0 0 0.8576 3.7856 -0.1141 H 0 0 0 0 0 0 1.9665 5.4248 1.2311 H 0 0 0 0 0 0 2.9184 3.7784 4.4529 H 0 0 0 0 0 0 3.2736 5.0183 6.4971 H 0 0 0 0 0 0 1.6696 7.4116 2.4528 H 0 0 0 0 0 0 2.5818 6.3342 8.3333 H 0 0 0 0 0 0 4.2788 6.6280 7.8796 H 0 0 0 0 0 0 3.3823 7.8298 8.7999 H 0 0 0 0 0 0 -2.6807 0.1064 -0.8017 H 0 0 0 0 0 0 -3.7867 -0.4290 -2.9418 H 0 0 0 0 0 0 -2.4714 -1.3691 -4.8335 H 0 0 0 0 0 0 -0.0328 -1.7755 -4.5647 H 0 0 0 0 0 0 1.0913 -1.2576 -2.4470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03596189 > 4_R_10_5_24_3 > -18.6864 > 0.000104501 > 1 > 4_R_10_5_24_3 > 4_R_10_5_24_3 > ZINC03596189-4101 $$$$ ZINC03596191 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2404 8.7451 -1.0833 C 0 0 0 0 0 0 1.5388 8.0557 -0.6476 C 0 0 0 0 0 0 2.7765 8.6095 -1.3891 C 0 0 0 0 0 0 4.1402 7.9514 -1.0384 C 0 0 2 0 0 0 4.1836 6.4611 -1.3956 C 0 0 0 0 0 0 4.0708 6.0034 -2.5347 O 0 0 0 0 0 0 4.3587 5.7564 -0.2774 N 0 0 0 0 0 0 4.4946 6.5554 0.7854 C 0 0 0 0 0 0 4.7521 6.2055 1.9333 O 0 0 0 0 0 0 4.3013 7.8171 0.4000 N 0 0 0 0 0 0 4.5301 4.3042 -0.2438 C 0 0 0 0 0 0 3.1791 3.6025 -0.0708 C 0 0 0 0 0 0 2.1698 4.2589 0.1852 O 0 0 0 0 0 0 3.1924 2.2690 -0.2338 N 0 0 0 0 0 0 2.1131 1.3479 -0.1326 C 0 0 0 0 0 0 2.2549 0.1065 -0.7849 C 0 0 0 0 0 0 1.2357 -0.8623 -0.7135 C 0 0 0 0 0 0 0.0522 -0.6119 0.0244 C 0 0 0 0 0 0 -0.0814 0.6271 0.6898 C 0 0 0 0 0 0 0.9383 1.5956 0.6161 C 0 0 0 0 0 0 -1.5004 0.9704 1.6136 Cl 0 0 0 0 0 0 -0.9847 -1.5146 0.1385 O 0 0 0 0 0 0 -0.8821 -2.7552 -0.5437 C 0 0 0 0 0 0 5.3155 8.6914 -1.7058 C 0 0 0 0 0 0 5.3496 8.8369 -3.1136 C 0 0 0 0 0 0 6.4069 9.5186 -3.7454 C 0 0 0 0 0 0 7.4474 10.0708 -2.9773 C 0 0 0 0 0 0 7.4276 9.9394 -1.5771 C 0 0 0 0 0 0 6.3702 9.2568 -0.9449 C 0 0 0 0 0 0 0.0566 8.6052 -2.1490 H 0 0 0 0 0 0 -0.6149 8.3349 -0.5451 H 0 0 0 0 0 0 0.2735 9.8168 -0.8852 H 0 0 0 0 0 0 1.4409 6.9829 -0.8231 H 0 0 0 0 0 0 1.6552 8.1783 0.4297 H 0 0 0 0 0 0 2.8473 9.6792 -1.1888 H 0 0 0 0 0 0 2.6032 8.5233 -2.4626 H 0 0 0 0 0 0 4.3345 8.5991 1.0315 H 0 0 0 0 0 0 5.1875 4.0148 0.5777 H 0 0 0 0 0 0 5.0068 3.9596 -1.1630 H 0 0 0 0 0 0 4.0750 1.8803 -0.5239 H 0 0 0 0 0 0 3.1446 -0.1141 -1.3567 H 0 0 0 0 0 0 1.3872 -1.7940 -1.2356 H 0 0 0 0 0 0 0.7964 2.5218 1.1522 H 0 0 0 0 0 0 -1.7840 -3.3396 -0.3622 H 0 0 0 0 0 0 -0.7941 -2.6122 -1.6215 H 0 0 0 0 0 0 -0.0339 -3.3392 -0.1841 H 0 0 0 0 0 0 4.5643 8.4136 -3.7242 H 0 0 0 0 0 0 6.4193 9.6155 -4.8216 H 0 0 0 0 0 0 8.2593 10.5941 -3.4616 H 0 0 0 0 0 0 8.2260 10.3640 -0.9856 H 0 0 0 0 0 0 6.3919 9.1792 0.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03596191 > 4_S_10_5_24_3 > -18.2172 > 7.33677e-05 > 1 > 4_S_10_5_24_3 > 4_S_10_5_24_3 > ZINC03596191-4102 $$$$ ZINC03596201 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.7199 -2.3887 0.7480 C 0 0 0 0 0 0 -6.6744 -0.9552 0.2060 C 0 0 0 0 0 0 -7.8643 -0.1016 0.6997 C 0 0 0 0 0 0 -7.8915 1.3791 0.2282 C 0 0 1 0 0 0 -6.6834 2.1789 0.7297 C 0 0 0 0 0 0 -6.4187 2.3877 1.9155 O 0 0 0 0 0 0 -5.9795 2.5980 -0.3224 N 0 0 0 0 0 0 -6.5628 2.2426 -1.4711 C 0 0 0 0 0 0 -6.1982 2.5526 -2.6014 O 0 0 0 0 0 0 -7.6206 1.4790 -1.1964 N 0 0 0 0 0 0 -4.8052 3.4655 -0.2315 C 0 0 0 0 0 0 -3.5166 2.6377 -0.1849 C 0 0 0 0 0 0 -3.5684 1.4099 -0.2554 O 0 0 0 0 0 0 -2.3835 3.3477 -0.0736 N 0 0 0 0 0 0 -1.0288 2.9156 -0.0105 C 0 0 0 0 0 0 -0.6301 1.5666 0.1589 C 0 0 0 0 0 0 0.7358 1.2291 0.2196 C 0 0 0 0 0 0 1.7210 2.2309 0.1190 C 0 0 0 0 0 0 1.3305 3.5749 -0.0433 C 0 0 0 0 0 0 -0.0343 3.9161 -0.1045 C 0 0 0 0 0 0 -0.4781 5.5772 -0.2959 Cl 0 0 0 0 0 0 3.1895 1.8633 0.1812 C 0 0 0 0 0 0 -9.2006 2.0806 0.6388 C 0 0 0 0 0 0 -9.5690 2.1438 2.0043 C 0 0 0 0 0 0 -10.7655 2.7692 2.4031 C 0 0 0 0 0 0 -11.6172 3.3389 1.4399 C 0 0 0 0 0 0 -11.2690 3.2817 0.0783 C 0 0 0 0 0 0 -10.0716 2.6566 -0.3207 C 0 0 0 0 0 0 -5.8700 -2.9673 0.3844 H 0 0 0 0 0 0 -6.6843 -2.4006 1.8379 H 0 0 0 0 0 0 -7.6290 -2.9032 0.4353 H 0 0 0 0 0 0 -6.6612 -0.9936 -0.8838 H 0 0 0 0 0 0 -5.7303 -0.4974 0.5062 H 0 0 0 0 0 0 -7.8808 -0.1299 1.7901 H 0 0 0 0 0 0 -8.7893 -0.5831 0.3802 H 0 0 0 0 0 0 -8.2105 1.0765 -1.9044 H 0 0 0 0 0 0 -4.8630 4.0915 0.6605 H 0 0 0 0 0 0 -4.7652 4.1426 -1.0864 H 0 0 0 0 0 0 -2.4932 4.3508 -0.0732 H 0 0 0 0 0 0 -1.3499 0.7679 0.2503 H 0 0 0 0 0 0 1.0201 0.1940 0.3454 H 0 0 0 0 0 0 2.0752 4.3533 -0.1216 H 0 0 0 0 0 0 3.5580 1.6148 -0.8145 H 0 0 0 0 0 0 3.7845 2.6897 0.5713 H 0 0 0 0 0 0 3.3473 1.0012 0.8302 H 0 0 0 0 0 0 -8.9252 1.7198 2.7623 H 0 0 0 0 0 0 -11.0278 2.8133 3.4504 H 0 0 0 0 0 0 -12.5354 3.8197 1.7453 H 0 0 0 0 0 0 -11.9227 3.7188 -0.6628 H 0 0 0 0 0 0 -9.8416 2.6335 -1.3752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03596201 > 4_R_10_5_23_3 > -29.6283 > 8.92493e-05 > 1 > 4_R_10_5_23_3 > 4_R_10_5_23_3 > ZINC03596201-4103 $$$$ ZINC03596203 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8533 7.3250 -2.1051 C 0 0 0 0 0 0 -1.5456 7.0630 -1.3487 C 0 0 0 0 0 0 -1.4014 5.5861 -0.9171 C 0 0 0 0 0 0 -0.1198 5.2255 -0.1152 C 0 0 2 0 0 0 -0.0343 5.9684 1.2233 C 0 0 0 0 0 0 -0.8440 5.8552 2.1459 O 0 0 0 0 0 0 1.0477 6.7478 1.2131 N 0 0 0 0 0 0 1.7407 6.6036 0.0796 C 0 0 0 0 0 0 2.8202 7.1235 -0.1872 O 0 0 0 0 0 0 1.0637 5.7961 -0.7371 N 0 0 0 0 0 0 1.4991 7.5404 2.3567 C 0 0 0 0 0 0 0.9435 8.9666 2.2865 C 0 0 0 0 0 0 0.2456 9.3112 1.3329 O 0 0 0 0 0 0 1.2824 9.7644 3.3107 N 0 0 0 0 0 0 0.9562 11.1266 3.5637 C 0 0 0 0 0 0 -0.0090 11.8633 2.8336 C 0 0 0 0 0 0 -0.2753 13.2074 3.1586 C 0 0 0 0 0 0 0.4112 13.8325 4.2179 C 0 0 0 0 0 0 1.3678 13.1031 4.9515 C 0 0 0 0 0 0 1.6367 11.7588 4.6295 C 0 0 0 0 0 0 2.8114 10.8908 5.5566 Cl 0 0 0 0 0 0 0.1245 15.2799 4.5620 C 0 0 0 0 0 0 -0.0025 3.7060 0.1122 C 0 0 0 0 0 0 1.1157 2.9661 -0.3499 C 0 0 0 0 0 0 1.1944 1.5756 -0.1408 C 0 0 0 0 0 0 0.1579 0.9015 0.5296 C 0 0 0 0 0 0 -0.9591 1.6207 0.9909 C 0 0 0 0 0 0 -1.0383 3.0106 0.7812 C 0 0 0 0 0 0 -2.9150 6.7233 -3.0123 H 0 0 0 0 0 0 -3.7210 7.0921 -1.4870 H 0 0 0 0 0 0 -2.9285 8.3731 -2.3969 H 0 0 0 0 0 0 -1.5091 7.7174 -0.4759 H 0 0 0 0 0 0 -0.7092 7.3561 -1.9841 H 0 0 0 0 0 0 -1.4374 4.9615 -1.8103 H 0 0 0 0 0 0 -2.2792 5.3103 -0.3310 H 0 0 0 0 0 0 1.3800 5.5514 -1.6597 H 0 0 0 0 0 0 1.1800 7.0757 3.2911 H 0 0 0 0 0 0 2.5892 7.5816 2.3845 H 0 0 0 0 0 0 1.8989 9.3571 3.9979 H 0 0 0 0 0 0 -0.5657 11.4226 2.0211 H 0 0 0 0 0 0 -1.0125 13.7539 2.5875 H 0 0 0 0 0 0 1.9015 13.5695 5.7665 H 0 0 0 0 0 0 0.7547 15.9405 3.9661 H 0 0 0 0 0 0 -0.9184 15.5278 4.3615 H 0 0 0 0 0 0 0.3192 15.4782 5.6165 H 0 0 0 0 0 0 1.9319 3.4453 -0.8693 H 0 0 0 0 0 0 2.0531 1.0241 -0.4959 H 0 0 0 0 0 0 0.2195 -0.1651 0.6908 H 0 0 0 0 0 0 -1.7565 1.1073 1.5088 H 0 0 0 0 0 0 -1.9022 3.5448 1.1516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03596203 > 4_S_10_5_23_3 > -29.6283 > 9.59315e-05 > 1 > 4_S_10_5_23_3 > 4_S_10_5_23_3 > ZINC03596203-4104 $$$$ ZINC03596258 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.8105 7.4567 -2.0039 C 0 0 0 0 0 0 -1.4948 7.1499 -1.2789 C 0 0 0 0 0 0 -1.3766 5.6619 -0.8785 C 0 0 0 0 0 0 -0.0890 5.2569 -0.1079 C 0 0 2 0 0 0 0.0382 5.9723 1.2420 C 0 0 0 0 0 0 -0.7570 5.8633 2.1777 O 0 0 0 0 0 0 1.1371 6.7273 1.2261 N 0 0 0 0 0 0 1.8056 6.5899 0.0770 C 0 0 0 0 0 0 2.8910 7.0916 -0.2001 O 0 0 0 0 0 0 1.0957 5.8125 -0.7411 N 0 0 0 0 0 0 1.6232 7.4896 2.3759 C 0 0 0 0 0 0 1.0536 8.9117 2.3627 C 0 0 0 0 0 0 0.4238 9.3183 1.3869 O 0 0 0 0 0 0 1.3054 9.6480 3.4555 N 0 0 0 0 0 0 0.9328 10.9907 3.7441 C 0 0 0 0 0 0 -0.1391 11.6638 3.1063 C 0 0 0 0 0 0 -0.4672 12.9970 3.4469 C 0 0 0 0 0 0 0.2888 13.6516 4.4466 C 0 0 0 0 0 0 1.3439 12.9848 5.0976 C 0 0 0 0 0 0 1.6623 11.6589 4.7525 C 0 0 0 0 0 0 2.9551 10.8599 5.5768 Cl 0 0 0 0 0 0 -1.5840 13.6933 2.7749 N 0 3 0 0 0 0 -1.8012 14.8614 3.0809 O 0 0 0 0 0 0 -2.2448 13.0734 1.9487 O 0 5 0 0 0 0 -0.0024 3.7313 0.0898 C 0 0 0 0 0 0 1.0903 2.9753 -0.4057 C 0 0 0 0 0 0 1.1411 1.5797 -0.2229 C 0 0 0 0 0 0 0.1015 0.9169 0.4540 C 0 0 0 0 0 0 -0.9905 1.6523 0.9482 C 0 0 0 0 0 0 -1.0418 3.0472 0.7649 C 0 0 0 0 0 0 -2.9039 6.8748 -2.9213 H 0 0 0 0 0 0 -3.6713 7.2317 -1.3734 H 0 0 0 0 0 0 -2.8670 8.5119 -2.2736 H 0 0 0 0 0 0 -1.4263 7.7864 -0.3950 H 0 0 0 0 0 0 -0.6645 7.4362 -1.9253 H 0 0 0 0 0 0 -1.4433 5.0559 -1.7828 H 0 0 0 0 0 0 -2.2497 5.3945 -0.2817 H 0 0 0 0 0 0 1.3884 5.5794 -1.6746 H 0 0 0 0 0 0 1.3406 6.9925 3.3055 H 0 0 0 0 0 0 2.7131 7.5424 2.3678 H 0 0 0 0 0 0 1.9107 9.2228 4.1425 H 0 0 0 0 0 0 -0.7322 11.1690 2.3517 H 0 0 0 0 0 0 0.0548 14.6703 4.7222 H 0 0 0 0 0 0 1.9108 13.4908 5.8656 H 0 0 0 0 0 0 1.9077 3.4453 -0.9314 H 0 0 0 0 0 0 1.9805 1.0156 -0.6037 H 0 0 0 0 0 0 0.1417 -0.1537 0.5946 H 0 0 0 0 0 0 -1.7902 1.1473 1.4708 H 0 0 0 0 0 0 -1.8869 3.5935 1.1601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03596258 > 4_S_10_5_25_3 > -27.2325 > 8.62907e-05 > 1 > 4_S_10_5_25_3 > 4_S_10_5_25_3 > ZINC03596258-4105 $$$$ ZINC03596545 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3367 2.9106 0.1793 C 0 0 0 0 0 0 -0.6515 2.3163 1.1695 C 0 0 0 0 0 0 -2.0315 2.3693 0.8774 C 0 0 0 0 0 0 -2.9724 1.8332 1.7752 C 0 0 0 0 0 0 -2.5381 1.2355 2.9707 C 0 0 0 0 0 0 -1.1642 1.1765 3.2705 C 0 0 0 0 0 0 -0.2095 1.7251 2.3797 C 0 0 0 0 0 0 1.1893 1.6631 2.6276 N 0 0 0 0 0 0 1.8353 1.6006 3.8037 C 0 0 0 0 0 0 1.2801 1.5980 4.9019 O 0 0 0 0 0 0 3.3632 1.5469 3.7194 C 0 0 0 0 0 0 3.9630 2.0412 4.9587 N 0 0 0 0 0 0 4.2869 3.3169 5.1675 C 0 0 0 0 0 0 4.0987 4.2616 4.4022 O 0 0 0 0 0 0 4.9710 3.4283 6.5180 C 0 0 2 0 0 0 5.9909 3.7907 6.3844 H 0 0 0 0 0 0 4.9743 2.0234 6.8817 N 0 0 0 0 0 0 4.4105 1.2559 5.9462 C 0 0 0 0 0 0 4.3523 0.0314 5.9906 O 0 0 0 0 0 0 4.1811 4.3061 7.5084 C 0 0 0 0 0 0 4.7782 4.3200 8.9241 C 0 0 0 0 0 0 4.0120 5.2423 9.8514 C 0 0 0 0 0 0 4.4457 6.5697 10.0512 C 0 0 0 0 0 0 3.7285 7.4259 10.9094 C 0 0 0 0 0 0 2.5751 6.9588 11.5690 C 0 0 0 0 0 0 2.1382 5.6351 11.3690 C 0 0 0 0 0 0 2.8549 4.7781 10.5114 C 0 0 0 0 0 0 -4.6553 1.9037 1.4053 Cl 0 0 0 0 0 0 0.9837 2.1341 -0.2289 H 0 0 0 0 0 0 0.9560 3.6663 0.6642 H 0 0 0 0 0 0 -0.1763 3.3903 -0.6549 H 0 0 0 0 0 0 -2.3813 2.8232 -0.0382 H 0 0 0 0 0 0 -3.2589 0.8186 3.6583 H 0 0 0 0 0 0 -0.8626 0.6977 4.1905 H 0 0 0 0 0 0 1.7756 1.7582 1.8155 H 0 0 0 0 0 0 3.6651 0.5160 3.5276 H 0 0 0 0 0 0 3.7134 2.1375 2.8713 H 0 0 0 0 0 0 5.3928 1.6498 7.7179 H 0 0 0 0 0 0 4.1519 5.3280 7.1256 H 0 0 0 0 0 0 3.1409 3.9769 7.5542 H 0 0 0 0 0 0 4.7738 3.3159 9.3497 H 0 0 0 0 0 0 5.8223 4.6338 8.8887 H 0 0 0 0 0 0 5.3271 6.9381 9.5464 H 0 0 0 0 0 0 4.0621 8.4423 11.0605 H 0 0 0 0 0 0 2.0243 7.6162 12.2260 H 0 0 0 0 0 0 1.2516 5.2770 11.8720 H 0 0 0 0 0 0 2.5103 3.7651 10.3596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596545 > 15_R_17_13_20_16 > -38.8666 > 0.000100091 > 1 > 15_R_17_13_20_16 > 15_R_17_13_20_16 > ZINC03596545-4106 $$$$ ZINC03596546 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4267 3.3594 1.4728 C 0 0 0 0 0 0 1.1402 3.0675 0.7178 C 0 0 0 0 0 0 0.1087 4.0311 0.7224 C 0 0 0 0 0 0 -1.0960 3.7907 0.0370 C 0 0 0 0 0 0 -1.2749 2.5850 -0.6625 C 0 0 0 0 0 0 -0.2520 1.6184 -0.6741 C 0 0 0 0 0 0 0.9595 1.8445 0.0240 C 0 0 0 0 0 0 2.0309 0.9094 0.0178 N 0 0 0 0 0 0 1.9890 -0.4227 -0.1505 C 0 0 0 0 0 0 0.9554 -1.0696 -0.3194 O 0 0 0 0 0 0 3.3431 -1.1364 -0.1015 C 0 0 0 0 0 0 3.1660 -2.5842 0.0150 N 0 0 0 0 0 0 3.1424 -3.2389 1.1757 C 0 0 0 0 0 0 3.2265 -2.7506 2.3018 O 0 0 0 0 0 0 3.0408 -4.7267 0.8893 C 0 0 1 0 0 0 2.0604 -5.0899 1.2003 H 0 0 0 0 0 0 3.1294 -4.6804 -0.5582 N 0 0 0 0 0 0 3.2057 -3.4307 -1.0212 C 0 0 0 0 0 0 3.3247 -3.1311 -2.2049 O 0 0 0 0 0 0 4.1802 -5.5391 1.5356 C 0 0 0 0 0 0 4.1486 -7.0313 1.1706 C 0 0 0 0 0 0 5.2624 -7.8019 1.8511 C 0 0 0 0 0 0 6.5092 -7.9595 1.2103 C 0 0 0 0 0 0 7.5456 -8.6709 1.8456 C 0 0 0 0 0 0 7.3396 -9.2256 3.1235 C 0 0 0 0 0 0 6.0967 -9.0677 3.7667 C 0 0 0 0 0 0 5.0597 -8.3566 3.1322 C 0 0 0 0 0 0 -2.3476 4.9770 0.0501 Cl 0 0 0 0 0 0 3.2701 3.4170 0.7844 H 0 0 0 0 0 0 2.3673 4.3080 2.0074 H 0 0 0 0 0 0 2.6244 2.5783 2.2078 H 0 0 0 0 0 0 0.2318 4.9639 1.2528 H 0 0 0 0 0 0 -2.1969 2.4015 -1.1941 H 0 0 0 0 0 0 -0.4161 0.7094 -1.2337 H 0 0 0 0 0 0 2.9357 1.2898 0.2393 H 0 0 0 0 0 0 3.9031 -0.8892 -1.0049 H 0 0 0 0 0 0 3.9265 -0.7585 0.7397 H 0 0 0 0 0 0 3.1217 -5.4887 -1.1586 H 0 0 0 0 0 0 5.1471 -5.1158 1.2578 H 0 0 0 0 0 0 4.1125 -5.4387 2.6205 H 0 0 0 0 0 0 3.1895 -7.4672 1.4538 H 0 0 0 0 0 0 4.2376 -7.1631 0.0917 H 0 0 0 0 0 0 6.6770 -7.5349 0.2310 H 0 0 0 0 0 0 8.4995 -8.7907 1.3527 H 0 0 0 0 0 0 8.1349 -9.7710 3.6108 H 0 0 0 0 0 0 5.9389 -9.4915 4.7479 H 0 0 0 0 0 0 4.1103 -8.2374 3.6341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596546 > 15_S_17_13_20_16 > -39.1028 > 9.53265e-05 > 1 > 15_S_17_13_20_16 > 15_S_17_13_20_16 > ZINC03596546-4107 $$$$ ZINC03596547 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1294 2.7222 1.6221 C 0 0 0 0 0 0 -3.5331 1.6445 0.6295 C 0 0 0 0 0 0 -4.8701 1.1927 0.6150 C 0 0 0 0 0 0 -5.2738 0.1925 -0.2886 C 0 0 0 0 0 0 -4.3443 -0.3592 -1.1867 C 0 0 0 0 0 0 -3.0094 0.0854 -1.1791 C 0 0 0 0 0 0 -2.5876 1.0830 -0.2654 C 0 0 0 0 0 0 -1.2558 1.5851 -0.2405 N 0 0 0 0 0 0 -0.1177 0.9690 -0.5998 C 0 0 0 0 0 0 -0.0570 -0.1872 -1.0160 O 0 0 0 0 0 0 1.1624 1.7951 -0.4467 C 0 0 0 0 0 0 2.3231 0.9176 -0.2964 N 0 0 0 0 0 0 2.7756 0.4827 0.8792 C 0 0 0 0 0 0 2.2843 0.7002 1.9860 O 0 0 0 0 0 0 4.0428 -0.3193 0.6440 C 0 0 2 0 0 0 4.8810 0.1612 1.1499 H 0 0 0 0 0 0 4.1504 -0.1478 -0.7930 N 0 0 0 0 0 0 3.1577 0.5927 -1.2913 C 0 0 0 0 0 0 3.0643 0.9344 -2.4657 O 0 0 0 0 0 0 3.8939 -1.7940 1.0664 C 0 0 0 0 0 0 5.1113 -2.6595 0.7059 C 0 0 0 0 0 0 4.9554 -4.0857 1.1950 C 0 0 0 0 0 0 5.5147 -4.4791 2.4289 C 0 0 0 0 0 0 5.3635 -5.8039 2.8830 C 0 0 0 0 0 0 4.6517 -6.7386 2.1065 C 0 0 0 0 0 0 4.0898 -6.3478 0.8757 C 0 0 0 0 0 0 4.2409 -5.0235 0.4206 C 0 0 0 0 0 0 -4.7386 -1.3124 -2.0634 F 0 0 0 0 0 0 -2.8205 3.6277 1.0996 H 0 0 0 0 0 0 -3.9564 2.9839 2.2829 H 0 0 0 0 0 0 -2.3046 2.3770 2.2466 H 0 0 0 0 0 0 -5.5966 1.6088 1.2977 H 0 0 0 0 0 0 -6.2969 -0.1531 -0.2996 H 0 0 0 0 0 0 -2.3262 -0.3507 -1.8923 H 0 0 0 0 0 0 -1.1443 2.4939 0.1769 H 0 0 0 0 0 0 1.2710 2.4342 -1.3244 H 0 0 0 0 0 0 1.0802 2.4595 0.4149 H 0 0 0 0 0 0 4.9066 -0.5009 -1.3565 H 0 0 0 0 0 0 3.7362 -1.8357 2.1457 H 0 0 0 0 0 0 2.9953 -2.2235 0.6186 H 0 0 0 0 0 0 5.2607 -2.6763 -0.3743 H 0 0 0 0 0 0 6.0178 -2.2302 1.1344 H 0 0 0 0 0 0 6.0590 -3.7680 3.0333 H 0 0 0 0 0 0 5.7921 -6.1029 3.8285 H 0 0 0 0 0 0 4.5344 -7.7543 2.4556 H 0 0 0 0 0 0 3.5406 -7.0633 0.2810 H 0 0 0 0 0 0 3.8025 -4.7304 -0.5227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596547 > 15_R_17_13_20_16 > -35.8808 > 0.000141428 > 1 > 15_R_17_13_20_16 > 15_R_17_13_20_16 > ZINC03596547-4108 $$$$ ZINC03596548 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1073 2.5279 1.4377 C 0 0 0 0 0 0 2.2650 1.4551 0.7676 C 0 0 0 0 0 0 2.5964 0.0983 0.9708 C 0 0 0 0 0 0 1.8339 -0.9189 0.3676 C 0 0 0 0 0 0 0.7380 -0.5858 -0.4464 C 0 0 0 0 0 0 0.4006 0.7643 -0.6544 C 0 0 0 0 0 0 1.1527 1.7976 -0.0422 C 0 0 0 0 0 0 0.8678 3.1776 -0.2454 N 0 0 0 0 0 0 -0.3025 3.7604 -0.5535 C 0 0 0 0 0 0 -1.3620 3.1525 -0.7031 O 0 0 0 0 0 0 -0.2654 5.2842 -0.7005 C 0 0 0 0 0 0 -1.6116 5.8469 -0.5928 N 0 0 0 0 0 0 -2.3618 6.2076 -1.6345 C 0 0 0 0 0 0 -2.0725 6.1133 -2.8262 O 0 0 0 0 0 0 -3.6460 6.8267 -1.1109 C 0 0 1 0 0 0 -4.4836 6.1637 -1.3321 H 0 0 0 0 0 0 -3.3422 6.8055 0.3080 N 0 0 0 0 0 0 -2.1617 6.2377 0.5627 C 0 0 0 0 0 0 -1.6645 6.1241 1.6790 O 0 0 0 0 0 0 -3.8884 8.2495 -1.6521 C 0 0 0 0 0 0 -5.1327 8.9252 -1.0555 C 0 0 0 0 0 0 -5.3557 10.3084 -1.6340 C 0 0 0 0 0 0 -4.7954 11.4392 -1.0035 C 0 0 0 0 0 0 -4.9986 12.7235 -1.5449 C 0 0 0 0 0 0 -5.7608 12.8814 -2.7185 C 0 0 0 0 0 0 -6.3190 11.7541 -3.3515 C 0 0 0 0 0 0 -6.1166 10.4694 -2.8108 C 0 0 0 0 0 0 0.0137 -1.5661 -1.0355 F 0 0 0 0 0 0 3.6112 3.1414 0.6906 H 0 0 0 0 0 0 2.4832 3.1713 2.0592 H 0 0 0 0 0 0 3.8717 2.0897 2.0801 H 0 0 0 0 0 0 3.4377 -0.1734 1.5916 H 0 0 0 0 0 0 2.0877 -1.9570 0.5230 H 0 0 0 0 0 0 -0.4386 0.9825 -1.2975 H 0 0 0 0 0 0 1.6306 3.8074 -0.0610 H 0 0 0 0 0 0 0.3832 5.7154 0.0638 H 0 0 0 0 0 0 0.1818 5.5311 -1.6647 H 0 0 0 0 0 0 -3.9507 7.1582 1.0286 H 0 0 0 0 0 0 -3.0116 8.8739 -1.4715 H 0 0 0 0 0 0 -3.9988 8.1993 -2.7371 H 0 0 0 0 0 0 -6.0174 8.3148 -1.2420 H 0 0 0 0 0 0 -5.0409 9.0073 0.0280 H 0 0 0 0 0 0 -4.2069 11.3271 -0.1044 H 0 0 0 0 0 0 -4.5688 13.5882 -1.0602 H 0 0 0 0 0 0 -5.9160 13.8666 -3.1340 H 0 0 0 0 0 0 -6.9020 11.8745 -4.2532 H 0 0 0 0 0 0 -6.5456 9.6094 -3.3048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03596548 > 15_S_17_13_20_16 > -36.134 > 0.000103279 > 1 > 15_S_17_13_20_16 > 15_S_17_13_20_16 > ZINC03596548-4109 $$$$ ZINC03596698 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6749 3.3752 -1.6106 C 0 0 0 0 0 0 1.1643 2.1541 -0.8517 C 0 0 0 0 0 0 2.0332 1.4182 -0.0020 C 0 0 0 0 0 0 1.5356 0.2892 0.6924 C 0 0 0 0 0 0 0.1984 -0.1152 0.5362 C 0 0 0 0 0 0 -0.6607 0.6142 -0.3027 C 0 0 0 0 0 0 -0.1873 1.7465 -0.9904 C 0 0 0 0 0 0 -1.2989 2.6212 -1.9848 Cl 0 0 0 0 0 0 3.3693 1.8765 0.1772 N 0 0 0 0 0 0 4.4698 1.1642 0.4705 C 0 0 0 0 0 0 4.4845 -0.0570 0.6242 O 0 0 0 0 0 0 5.7666 1.9698 0.5944 C 0 0 0 0 0 0 6.9326 1.0898 0.5159 N 0 0 0 0 0 0 7.6140 0.6472 1.5731 C 0 0 0 0 0 0 7.3702 0.8642 2.7588 O 0 0 0 0 0 0 8.8028 -0.1569 1.0777 C 0 0 2 0 0 0 9.7285 0.3171 1.4063 H 0 0 0 0 0 0 8.6175 0.0248 -0.3503 N 0 0 0 0 0 0 7.5448 0.7680 -0.6295 C 0 0 0 0 0 0 7.2038 1.1114 -1.7572 O 0 0 0 0 0 0 8.7367 -1.6344 1.5114 C 0 0 0 0 0 0 9.8545 -2.4993 0.9084 C 0 0 0 0 0 0 9.7931 -3.9300 1.4054 C 0 0 0 0 0 0 10.5728 -4.3325 2.5100 C 0 0 0 0 0 0 10.5099 -5.6614 2.9727 C 0 0 0 0 0 0 9.6667 -6.5913 2.3341 C 0 0 0 0 0 0 8.8850 -6.1914 1.2331 C 0 0 0 0 0 0 8.9474 -4.8629 0.7695 C 0 0 0 0 0 0 1.5800 4.2680 -0.9927 H 0 0 0 0 0 0 2.7175 3.2621 -1.9063 H 0 0 0 0 0 0 1.1207 3.5423 -2.5335 H 0 0 0 0 0 0 2.1664 -0.2780 1.3619 H 0 0 0 0 0 0 -0.1686 -0.9807 1.0682 H 0 0 0 0 0 0 -1.6908 0.3092 -0.4162 H 0 0 0 0 0 0 3.5215 2.8526 -0.0153 H 0 0 0 0 0 0 5.8114 2.7223 -0.1946 H 0 0 0 0 0 0 5.7533 2.5106 1.5420 H 0 0 0 0 0 0 9.2414 -0.3286 -1.0573 H 0 0 0 0 0 0 8.7981 -1.6835 2.6003 H 0 0 0 0 0 0 7.7650 -2.0586 1.2502 H 0 0 0 0 0 0 9.7868 -2.5054 -0.1800 H 0 0 0 0 0 0 10.8298 -2.0766 1.1529 H 0 0 0 0 0 0 11.2193 -3.6250 3.0088 H 0 0 0 0 0 0 11.1073 -5.9672 3.8193 H 0 0 0 0 0 0 9.6174 -7.6101 2.6903 H 0 0 0 0 0 0 8.2351 -6.9032 0.7450 H 0 0 0 0 0 0 8.3406 -4.5628 -0.0728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03596698 > 16_R_18_14_21_17 > -33.8043 > 9.63674e-05 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC03596698-4110 $$$$ ZINC03596700 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6611 2.5672 -10.0776 C 0 0 0 0 0 0 -0.4414 1.6827 -10.3182 C 0 0 0 0 0 0 0.5104 1.4705 -9.2849 C 0 0 0 0 0 0 1.6347 0.6465 -9.5332 C 0 0 0 0 0 0 1.8070 0.0284 -10.7839 C 0 0 0 0 0 0 0.8663 0.2404 -11.8057 C 0 0 0 0 0 0 -0.2501 1.0665 -11.5814 C 0 0 0 0 0 0 -1.3575 1.3138 -12.8860 Cl 0 0 0 0 0 0 0.3390 2.1465 -8.0436 N 0 0 0 0 0 0 0.7452 1.7722 -6.8191 C 0 0 0 0 0 0 1.3463 0.7253 -6.5780 O 0 0 0 0 0 0 0.3957 2.7380 -5.6832 C 0 0 0 0 0 0 0.5954 2.1040 -4.3797 N 0 0 0 0 0 0 -0.3653 1.4721 -3.7058 C 0 0 0 0 0 0 -1.5268 1.2913 -4.0690 O 0 0 0 0 0 0 0.1928 1.0370 -2.3623 C 0 0 1 0 0 0 0.2764 -0.0504 -2.3392 H 0 0 0 0 0 0 1.5064 1.6453 -2.4604 N 0 0 0 0 0 0 1.6965 2.2537 -3.6333 C 0 0 0 0 0 0 2.7105 2.8709 -3.9430 O 0 0 0 0 0 0 -0.6292 1.5702 -1.1725 C 0 0 0 0 0 0 -0.0191 1.2237 0.1946 C 0 0 0 0 0 0 -0.8722 1.7346 1.3385 C 0 0 0 0 0 0 -0.6421 3.0186 1.8756 C 0 0 0 0 0 0 -1.4388 3.4950 2.9349 C 0 0 0 0 0 0 -2.4687 2.6903 3.4596 C 0 0 0 0 0 0 -2.7023 1.4091 2.9238 C 0 0 0 0 0 0 -1.9060 0.9318 1.8646 C 0 0 0 0 0 0 -1.4196 3.6073 -10.2961 H 0 0 0 0 0 0 -2.5041 2.2772 -10.7036 H 0 0 0 0 0 0 -2.0163 2.4978 -9.0499 H 0 0 0 0 0 0 2.3866 0.4833 -8.7744 H 0 0 0 0 0 0 2.6669 -0.6012 -10.9601 H 0 0 0 0 0 0 1.0028 -0.2272 -12.7699 H 0 0 0 0 0 0 -0.2255 2.9791 -8.0786 H 0 0 0 0 0 0 -0.6391 3.0682 -5.7879 H 0 0 0 0 0 0 1.0181 3.6295 -5.7764 H 0 0 0 0 0 0 2.2093 1.6096 -1.7403 H 0 0 0 0 0 0 -1.6369 1.1538 -1.2260 H 0 0 0 0 0 0 -0.7499 2.6519 -1.2546 H 0 0 0 0 0 0 0.0963 0.1432 0.2915 H 0 0 0 0 0 0 0.9816 1.6474 0.2852 H 0 0 0 0 0 0 0.1439 3.6439 1.4773 H 0 0 0 0 0 0 -1.2606 4.4785 3.3449 H 0 0 0 0 0 0 -3.0800 3.0561 4.2719 H 0 0 0 0 0 0 -3.4936 0.7923 3.3247 H 0 0 0 0 0 0 -2.0942 -0.0512 1.4572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03596700 > 16_S_18_14_21_17 > -34.0394 > 0.000111076 > 1 > 16_S_18_14_21_17 > 16_S_18_14_21_17 > ZINC03596700-4111 $$$$ ZINC03596726 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.3330 2.7442 3.6221 C 0 0 0 0 0 0 -2.6243 1.4589 3.1256 C 0 0 0 0 0 0 -1.8952 0.9415 2.0372 C 0 0 0 0 0 0 -0.8713 1.7081 1.4425 C 0 0 0 0 0 0 -0.5835 2.9963 1.9402 C 0 0 0 0 0 0 -1.3129 3.5128 3.0288 C 0 0 0 0 0 0 -0.0906 1.1540 0.2673 C 0 0 0 0 0 0 -0.7609 1.4900 -1.0740 C 0 0 0 0 0 0 -0.0142 0.9128 -2.2927 C 0 0 1 0 0 0 0.0431 -0.1758 -2.2513 H 0 0 0 0 0 0 -0.6294 1.3356 -3.6151 C 0 0 0 0 0 0 -1.8123 1.1769 -3.9131 O 0 0 0 0 0 0 0.3120 1.9286 -4.3496 N 0 0 0 0 0 0 1.4527 2.0635 -3.6628 C 0 0 0 0 0 0 2.4661 2.6438 -4.0392 O 0 0 0 0 0 0 1.3076 1.4845 -2.4690 N 0 0 0 0 0 0 0.0677 2.5439 -5.6548 C 0 0 0 0 0 0 0.4137 1.5780 -6.7922 C 0 0 0 0 0 0 0.7814 0.4314 -6.5384 O 0 0 0 0 0 0 0.2877 2.0817 -8.0296 N 0 0 0 0 0 0 0.5292 1.4809 -9.2972 C 0 0 0 0 0 0 0.7670 0.0971 -9.4907 C 0 0 0 0 0 0 0.9887 -0.4133 -10.7846 C 0 0 0 0 0 0 0.9709 0.4470 -11.8980 C 0 0 0 0 0 0 0.7271 1.8209 -11.7156 C 0 0 0 0 0 0 0.5050 2.3356 -10.4238 C 0 0 0 0 0 0 0.2009 4.0278 -10.2335 Cl 0 0 0 0 0 0 -2.8929 3.1409 4.4566 H 0 0 0 0 0 0 -3.4083 0.8698 3.5790 H 0 0 0 0 0 0 -2.1276 -0.0442 1.6603 H 0 0 0 0 0 0 0.1954 3.5941 1.4892 H 0 0 0 0 0 0 -1.0907 4.4996 3.4084 H 0 0 0 0 0 0 0.0030 0.0730 0.3800 H 0 0 0 0 0 0 0.9235 1.5537 0.2986 H 0 0 0 0 0 0 -1.7801 1.0989 -1.0681 H 0 0 0 0 0 0 -0.8588 2.5726 -1.1722 H 0 0 0 0 0 0 2.0449 1.4443 -1.7844 H 0 0 0 0 0 0 -0.9779 2.8425 -5.7475 H 0 0 0 0 0 0 0.6615 3.4532 -5.7622 H 0 0 0 0 0 0 0.0200 3.0533 -8.0814 H 0 0 0 0 0 0 0.7803 -0.5987 -8.6660 H 0 0 0 0 0 0 1.1711 -1.4700 -10.9199 H 0 0 0 0 0 0 1.1412 0.0535 -12.8899 H 0 0 0 0 0 0 0.7091 2.4840 -12.5679 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03596726 > 9_S_16_11_8_10 > -38.8032 > 8.87084e-05 > 1 > 9_S_16_11_8_10 > 9_S_16_11_8_10 > ZINC03596726-4112 $$$$ ZINC03596728 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4818 0.9708 0.4639 C 0 0 0 0 0 0 -1.6341 1.7696 0.5963 C 0 0 0 0 0 0 -1.5338 3.1720 0.5100 C 0 0 0 0 0 0 -0.2795 3.7799 0.2927 C 0 0 0 0 0 0 0.8725 2.9771 0.1578 C 0 0 0 0 0 0 0.7712 1.5749 0.2439 C 0 0 0 0 0 0 -0.1692 5.2884 0.1941 C 0 0 0 0 0 0 -0.2240 5.7731 -1.2630 C 0 0 0 0 0 0 -0.1751 7.3073 -1.4012 C 0 0 2 0 0 0 -1.0297 7.7819 -0.9177 H 0 0 0 0 0 0 -0.0927 7.7576 -2.8487 C 0 0 0 0 0 0 -0.9742 7.5679 -3.6853 O 0 0 0 0 0 0 1.0610 8.4012 -3.0277 N 0 0 0 0 0 0 1.7347 8.5241 -1.8780 C 0 0 0 0 0 0 2.7807 9.1424 -1.7078 O 0 0 0 0 0 0 1.0666 7.8818 -0.9175 N 0 0 0 0 0 0 1.4500 9.0546 -4.2780 C 0 0 0 0 0 0 2.3163 8.1276 -5.1366 C 0 0 0 0 0 0 2.6044 7.0014 -4.7328 O 0 0 0 0 0 0 2.7170 8.6415 -6.3096 N 0 0 0 0 0 0 3.5244 8.0729 -7.3347 C 0 0 0 0 0 0 3.8844 6.7035 -7.3966 C 0 0 0 0 0 0 4.6810 6.2238 -8.4546 C 0 0 0 0 0 0 5.1219 7.1006 -9.4630 C 0 0 0 0 0 0 4.7611 8.4599 -9.4140 C 0 0 0 0 0 0 3.9650 8.9439 -8.3581 C 0 0 0 0 0 0 3.5319 10.6184 -8.3303 Cl 0 0 0 0 0 0 -0.5592 -0.1048 0.5286 H 0 0 0 0 0 0 -2.5958 1.3063 0.7620 H 0 0 0 0 0 0 -2.4238 3.7766 0.6086 H 0 0 0 0 0 0 1.8369 3.4326 -0.0161 H 0 0 0 0 0 0 1.6551 0.9626 0.1388 H 0 0 0 0 0 0 -0.9734 5.7451 0.7724 H 0 0 0 0 0 0 0.7633 5.6013 0.6651 H 0 0 0 0 0 0 0.5918 5.3197 -1.8298 H 0 0 0 0 0 0 -1.1438 5.4083 -1.7242 H 0 0 0 0 0 0 1.3788 7.8467 0.0392 H 0 0 0 0 0 0 0.5657 9.3462 -4.8470 H 0 0 0 0 0 0 2.0042 9.9716 -4.0709 H 0 0 0 0 0 0 2.4456 9.5975 -6.4846 H 0 0 0 0 0 0 3.5595 5.9957 -6.6496 H 0 0 0 0 0 0 4.9512 5.1779 -8.4903 H 0 0 0 0 0 0 5.7328 6.7305 -10.2740 H 0 0 0 0 0 0 5.0942 9.1353 -10.1882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03596728 > 9_R_16_11_8_10 > -38.5954 > 0.000125279 > 1 > 9_R_16_11_8_10 > 9_R_16_11_8_10 > ZINC03596728-4113 $$$$ ZINC03596789 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.2369 2.7076 3.6665 C 0 0 0 0 0 0 -2.4563 1.3999 3.1922 C 0 0 0 0 0 0 -1.7259 0.9183 2.0885 C 0 0 0 0 0 0 -0.7724 1.7433 1.4560 C 0 0 0 0 0 0 -0.5565 3.0538 1.9316 C 0 0 0 0 0 0 -1.2873 3.5344 3.0356 C 0 0 0 0 0 0 0.0095 1.2273 0.2644 C 0 0 0 0 0 0 -0.7232 1.4950 -1.0595 C 0 0 0 0 0 0 0.0260 0.9547 -2.2935 C 0 0 1 0 0 0 0.1634 -0.1262 -2.2398 H 0 0 0 0 0 0 -0.6585 1.3116 -3.6014 C 0 0 0 0 0 0 -1.8362 1.0665 -3.8586 O 0 0 0 0 0 0 0.2151 1.9584 -4.3733 N 0 0 0 0 0 0 1.3631 2.1863 -3.7245 C 0 0 0 0 0 0 2.3190 2.8325 -4.1421 O 0 0 0 0 0 0 1.2969 1.6177 -2.5188 N 0 0 0 0 0 0 -0.1095 2.5319 -5.6799 C 0 0 0 0 0 0 0.3000 1.5841 -6.8114 C 0 0 0 0 0 0 0.6779 0.4414 -6.5535 O 0 0 0 0 0 0 0.2252 2.0972 -8.0512 N 0 0 0 0 0 0 0.5240 1.4791 -9.2958 C 0 0 0 0 0 0 0.7904 2.3266 -10.3932 C 0 0 0 0 0 0 1.0754 1.7849 -11.6618 C 0 0 0 0 0 0 1.0873 0.3903 -11.8472 C 0 0 0 0 0 0 0.8100 -0.4625 -10.7634 C 0 0 0 0 0 0 0.5250 0.0763 -9.4936 C 0 0 0 0 0 0 1.4348 -0.2707 -13.4014 Cl 0 0 0 0 0 0 -2.7978 3.0767 4.5129 H 0 0 0 0 0 0 -3.1862 0.7660 3.6746 H 0 0 0 0 0 0 -1.9029 -0.0852 1.7289 H 0 0 0 0 0 0 0.1679 3.6960 1.4520 H 0 0 0 0 0 0 -1.1201 4.5383 3.3984 H 0 0 0 0 0 0 0.1822 0.1573 0.3884 H 0 0 0 0 0 0 0.9935 1.6972 0.2587 H 0 0 0 0 0 0 -1.7111 1.0324 -1.0171 H 0 0 0 0 0 0 -0.9013 2.5663 -1.1681 H 0 0 0 0 0 0 2.0557 1.6405 -1.8574 H 0 0 0 0 0 0 -1.1796 2.7315 -5.7568 H 0 0 0 0 0 0 0.3964 3.4905 -5.8068 H 0 0 0 0 0 0 -0.0263 3.0710 -8.0981 H 0 0 0 0 0 0 0.7880 3.4000 -10.2731 H 0 0 0 0 0 0 1.2856 2.4380 -12.4960 H 0 0 0 0 0 0 0.8130 -1.5330 -10.9061 H 0 0 0 0 0 0 0.3031 -0.6076 -8.6878 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03596789 > 9_S_16_11_8_10 > -37.2956 > 8.6833e-05 > 1 > 9_S_16_11_8_10 > 9_S_16_11_8_10 > ZINC03596789-4114 $$$$ ZINC03596791 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.4163 9.7039 2.7418 C 0 0 0 0 0 0 -7.7274 9.3485 1.5660 C 0 0 0 0 0 0 -7.8312 8.0396 1.0564 C 0 0 0 0 0 0 -8.6256 7.0819 1.7208 C 0 0 0 0 0 0 -9.3122 7.4398 2.9001 C 0 0 0 0 0 0 -9.2080 8.7491 3.4089 C 0 0 0 0 0 0 -8.7313 5.6722 1.1738 C 0 0 0 0 0 0 -7.5716 4.7840 1.6505 C 0 0 0 0 0 0 -7.6766 3.3250 1.1648 C 0 0 2 0 0 0 -8.5745 2.8379 1.5471 H 0 0 0 0 0 0 -6.4543 2.5022 1.5304 C 0 0 0 0 0 0 -6.1134 2.2407 2.6828 O 0 0 0 0 0 0 -5.8602 2.1029 0.4056 N 0 0 0 0 0 0 -6.5617 2.4692 -0.6734 C 0 0 0 0 0 0 -6.3163 2.1697 -1.8378 O 0 0 0 0 0 0 -7.6063 3.2006 -0.2794 N 0 0 0 0 0 0 -4.6954 1.2184 0.3610 C 0 0 0 0 0 0 -3.3984 2.0249 0.2399 C 0 0 0 0 0 0 -3.4299 3.2550 0.2709 O 0 0 0 0 0 0 -2.2783 1.2983 0.0872 N 0 0 0 0 0 0 -0.9339 1.7417 -0.0419 C 0 0 0 0 0 0 -0.4781 3.0038 0.4122 C 0 0 0 0 0 0 0.8757 3.3649 0.2679 C 0 0 0 0 0 0 1.7871 2.4700 -0.3213 C 0 0 0 0 0 0 1.3448 1.2097 -0.7633 C 0 0 0 0 0 0 -0.0084 0.8457 -0.6201 C 0 0 0 0 0 0 3.4444 2.9129 -0.4962 Cl 0 0 0 0 0 0 -8.3352 10.7076 3.1331 H 0 0 0 0 0 0 -7.1170 10.0794 1.0557 H 0 0 0 0 0 0 -7.2955 7.7736 0.1564 H 0 0 0 0 0 0 -9.9185 6.7128 3.4209 H 0 0 0 0 0 0 -9.7340 9.0207 4.3125 H 0 0 0 0 0 0 -8.7509 5.7217 0.0846 H 0 0 0 0 0 0 -9.6854 5.2401 1.4786 H 0 0 0 0 0 0 -7.5456 4.7896 2.7418 H 0 0 0 0 0 0 -6.6227 5.2185 1.3293 H 0 0 0 0 0 0 -8.2840 3.5807 -0.9199 H 0 0 0 0 0 0 -4.7744 0.5321 -0.4838 H 0 0 0 0 0 0 -4.6478 0.6027 1.2607 H 0 0 0 0 0 0 -2.4191 0.3050 0.0019 H 0 0 0 0 0 0 -1.1467 3.7101 0.8815 H 0 0 0 0 0 0 1.2154 4.3303 0.6129 H 0 0 0 0 0 0 2.0469 0.5230 -1.2127 H 0 0 0 0 0 0 -0.3264 -0.1262 -0.9676 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03596791 > 9_R_16_11_8_10 > -37.059 > 6.73047e-05 > 1 > 9_R_16_11_8_10 > 9_R_16_11_8_10 > ZINC03596791-4115 $$$$ ZINC03596842 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.0950 -2.0560 6.2980 C 0 0 0 0 0 0 -7.4594 -1.8429 4.6124 S 0 0 0 0 0 0 -6.1715 -0.6303 4.6486 C 0 0 0 0 0 0 -5.8645 0.0867 5.8232 C 0 0 0 0 0 0 -4.8368 1.0485 5.8070 C 0 0 0 0 0 0 -4.1120 1.2947 4.6251 C 0 0 0 0 0 0 -4.4049 0.5715 3.4435 C 0 0 0 0 0 0 -5.4460 -0.3819 3.4669 C 0 0 0 0 0 0 -3.7330 0.7751 2.2057 N 0 0 0 0 0 0 -2.5360 1.3385 1.9702 C 0 0 0 0 0 0 -1.7844 1.7694 2.8448 O 0 0 0 0 0 0 -2.1196 1.4046 0.4975 C 0 0 0 0 0 0 -0.8057 2.0323 0.3504 N 0 0 0 0 0 0 0.3381 1.3555 0.2469 C 0 0 0 0 0 0 0.4836 0.1348 0.2890 O 0 0 0 0 0 0 1.4649 2.3459 0.0107 C 0 0 2 0 0 0 2.1078 2.3800 0.8913 H 0 0 0 0 0 0 0.6767 3.5599 -0.0900 N 0 0 0 0 0 0 -0.6243 3.3357 0.1065 C 0 0 0 0 0 0 -1.4986 4.1941 0.0416 O 0 0 0 0 0 0 2.2686 2.0433 -1.2693 C 0 0 0 0 0 0 3.3472 3.0941 -1.5750 C 0 0 0 0 0 0 4.1378 2.7452 -2.8203 C 0 0 0 0 0 0 5.2901 1.9372 -2.7244 C 0 0 0 0 0 0 6.0214 1.6084 -3.8824 C 0 0 0 0 0 0 5.6027 2.0852 -5.1397 C 0 0 0 0 0 0 4.4514 2.8901 -5.2388 C 0 0 0 0 0 0 3.7193 3.2193 -4.0814 C 0 0 0 0 0 0 -7.2956 -2.3595 6.9743 H 0 0 0 0 0 0 -8.5372 -1.1290 6.6631 H 0 0 0 0 0 0 -8.8644 -2.8280 6.3101 H 0 0 0 0 0 0 -6.4064 -0.0818 6.7401 H 0 0 0 0 0 0 -4.6032 1.6041 6.7034 H 0 0 0 0 0 0 -3.3403 2.0501 4.6483 H 0 0 0 0 0 0 -5.6965 -0.9416 2.5779 H 0 0 0 0 0 0 -4.1985 0.4023 1.3942 H 0 0 0 0 0 0 -2.8719 1.9633 -0.0619 H 0 0 0 0 0 0 -2.1088 0.3952 0.0831 H 0 0 0 0 0 0 1.0554 4.4749 -0.2722 H 0 0 0 0 0 0 2.7456 1.0671 -1.1629 H 0 0 0 0 0 0 1.5945 1.9529 -2.1230 H 0 0 0 0 0 0 2.8957 4.0777 -1.7088 H 0 0 0 0 0 0 4.0332 3.1846 -0.7316 H 0 0 0 0 0 0 5.6163 1.5643 -1.7641 H 0 0 0 0 0 0 6.9033 0.9891 -3.8062 H 0 0 0 0 0 0 6.1637 1.8323 -6.0277 H 0 0 0 0 0 0 4.1290 3.2544 -6.2035 H 0 0 0 0 0 0 2.8355 3.8348 -4.1671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03596842 > 16_R_18_14_21_17 > -32.5414 > 0.00010455 > 1 > 16_R_18_14_21_17 > 16_R_18_14_21_17 > ZINC03596842-4116 $$$$ ZINC03596844 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.4961 4.3839 6.2439 C 0 0 0 0 0 0 -6.9076 4.0322 4.5645 S 0 0 0 0 0 0 -5.1609 3.7575 4.6290 C 0 0 0 0 0 0 -4.4279 3.9392 5.8197 C 0 0 0 0 0 0 -3.0380 3.7170 5.8260 C 0 0 0 0 0 0 -2.3775 3.3107 4.6506 C 0 0 0 0 0 0 -3.1067 3.1143 3.4527 C 0 0 0 0 0 0 -4.4984 3.3520 3.4539 C 0 0 0 0 0 0 -2.5114 2.7244 2.2204 N 0 0 0 0 0 0 -1.3286 2.1267 1.9984 C 0 0 0 0 0 0 -0.5411 1.7898 2.8825 O 0 0 0 0 0 0 -0.9948 1.8560 0.5280 C 0 0 0 0 0 0 0.2381 1.0773 0.4043 N 0 0 0 0 0 0 1.4387 1.6085 0.1723 C 0 0 0 0 0 0 1.7124 2.8023 0.0585 O 0 0 0 0 0 0 2.4425 0.4800 0.0129 C 0 0 1 0 0 0 3.1247 0.4792 0.8640 H 0 0 0 0 0 0 1.5286 -0.6441 0.0935 N 0 0 0 0 0 0 0.2704 -0.2575 0.3143 C 0 0 0 0 0 0 -0.6908 -1.0164 0.3908 O 0 0 0 0 0 0 3.2034 0.5410 -1.3262 C 0 0 0 0 0 0 4.1494 -0.6499 -1.5450 C 0 0 0 0 0 0 4.9040 -0.5377 -2.8548 C 0 0 0 0 0 0 4.3717 -1.1075 -4.0304 C 0 0 0 0 0 0 5.0709 -0.9981 -5.2482 C 0 0 0 0 0 0 6.3031 -0.3178 -5.2951 C 0 0 0 0 0 0 6.8357 0.2542 -4.1236 C 0 0 0 0 0 0 6.1373 0.1452 -2.9053 C 0 0 0 0 0 0 -7.0413 5.2969 6.6283 H 0 0 0 0 0 0 -8.5777 4.5189 6.2380 H 0 0 0 0 0 0 -7.2585 3.5581 6.9149 H 0 0 0 0 0 0 -4.9100 4.2520 6.7321 H 0 0 0 0 0 0 -2.4723 3.8613 6.7349 H 0 0 0 0 0 0 -1.3082 3.1637 4.6916 H 0 0 0 0 0 0 -5.0777 3.2184 2.5524 H 0 0 0 0 0 0 -3.0775 2.8723 1.4007 H 0 0 0 0 0 0 -0.9000 2.8091 0.0051 H 0 0 0 0 0 0 -1.8257 1.3252 0.0604 H 0 0 0 0 0 0 1.8003 -1.6100 0.0093 H 0 0 0 0 0 0 2.4975 0.6040 -2.1563 H 0 0 0 0 0 0 3.7840 1.4650 -1.3594 H 0 0 0 0 0 0 4.8665 -0.7155 -0.7256 H 0 0 0 0 0 0 3.5919 -1.5871 -1.5392 H 0 0 0 0 0 0 3.4255 -1.6285 -4.0043 H 0 0 0 0 0 0 4.6613 -1.4354 -6.1473 H 0 0 0 0 0 0 6.8389 -0.2335 -6.2295 H 0 0 0 0 0 0 7.7799 0.7780 -4.1596 H 0 0 0 0 0 0 6.5514 0.5900 -2.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03596844 > 16_S_18_14_21_17 > -32.5378 > 9.45195e-05 > 1 > 16_S_18_14_21_17 > 16_S_18_14_21_17 > ZINC03596844-4117 $$$$ ZINC03596920 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.7309 7.7075 -4.6079 C 0 0 0 0 0 0 11.0093 6.7369 -3.4486 C 0 0 0 0 0 0 12.3465 6.0155 -3.6736 C 0 0 0 0 0 0 10.9955 7.4567 -2.0819 C 0 0 0 0 0 0 9.5901 7.8418 -1.5628 C 0 0 1 0 0 0 8.9758 8.3103 -2.3314 H 0 0 0 0 0 0 8.8350 6.6892 -0.9165 C 0 0 0 0 0 0 8.5678 5.6223 -1.4673 O 0 0 0 0 0 0 8.5324 7.0211 0.3381 N 0 0 0 0 0 0 9.0681 8.2029 0.6682 C 0 0 0 0 0 0 9.0520 8.7343 1.7723 O 0 0 0 0 0 0 9.6685 8.7144 -0.4081 N 0 0 0 0 0 0 7.9296 6.0905 1.2912 C 0 0 0 0 0 0 6.4118 6.2142 1.2196 C 0 0 0 0 0 0 5.8482 7.1036 1.8510 O 0 0 0 0 0 0 5.7830 5.3396 0.4205 N 0 0 0 0 0 0 4.3927 5.2499 0.1441 C 0 0 0 0 0 0 3.3985 5.6014 1.0884 C 0 0 0 0 0 0 2.0336 5.4923 0.7585 C 0 0 0 0 0 0 1.6485 5.0245 -0.5121 C 0 0 0 0 0 0 2.6306 4.6604 -1.4523 C 0 0 0 0 0 0 3.9961 4.7684 -1.1255 C 0 0 0 0 0 0 5.2039 4.2974 -2.3294 S 0 0 0 0 0 0 5.7170 5.8307 -3.0604 C 0 0 0 0 0 0 5.2454 7.0856 -2.6094 C 0 0 0 0 0 0 5.7162 8.2720 -3.2051 C 0 0 0 0 0 0 6.6506 8.2133 -4.2556 C 0 0 0 0 0 0 7.1148 6.9664 -4.7138 C 0 0 0 0 0 0 6.6498 5.7798 -4.1153 C 0 0 0 0 0 0 7.2369 9.6686 -4.9692 Cl 0 0 0 0 0 0 10.6997 7.1803 -5.5620 H 0 0 0 0 0 0 9.7766 8.2179 -4.4911 H 0 0 0 0 0 0 11.5040 8.4733 -4.6808 H 0 0 0 0 0 0 10.2310 5.9725 -3.4547 H 0 0 0 0 0 0 12.5325 5.2750 -2.8947 H 0 0 0 0 0 0 12.3540 5.4880 -4.6282 H 0 0 0 0 0 0 13.1833 6.7148 -3.6746 H 0 0 0 0 0 0 11.6251 8.3454 -2.1415 H 0 0 0 0 0 0 11.4729 6.8148 -1.3388 H 0 0 0 0 0 0 10.1409 9.6043 -0.4000 H 0 0 0 0 0 0 8.2503 6.3138 2.3104 H 0 0 0 0 0 0 8.2418 5.0636 1.0937 H 0 0 0 0 0 0 6.3741 4.7749 -0.1763 H 0 0 0 0 0 0 3.6678 5.9570 2.0725 H 0 0 0 0 0 0 1.2823 5.7679 1.4849 H 0 0 0 0 0 0 0.6010 4.9403 -0.7637 H 0 0 0 0 0 0 2.3373 4.2949 -2.4255 H 0 0 0 0 0 0 4.5320 7.1706 -1.8049 H 0 0 0 0 0 0 5.3599 9.2295 -2.8540 H 0 0 0 0 0 0 7.8336 6.9189 -5.5184 H 0 0 0 0 0 0 7.0204 4.8247 -4.4576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03596920 > 5_S_12_7_4_6 > -47.6288 > 0.000134198 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03596920-4118 $$$$ ZINC03597366 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.1234 0.5308 -2.8743 C 0 0 0 0 0 0 -8.4949 0.3691 -1.3905 C 0 0 0 0 0 0 -9.9722 0.7269 -1.1688 C 0 0 0 0 0 0 -8.1969 -1.0502 -0.8557 C 0 0 0 0 0 0 -6.7145 -1.4880 -0.9001 C 0 0 1 0 0 0 -6.2912 -1.3930 -1.8985 H 0 0 0 0 0 0 -5.8148 -0.7953 0.1109 C 0 0 0 0 0 0 -5.6064 0.4151 0.1607 O 0 0 0 0 0 0 -5.2540 -1.7163 0.8945 N 0 0 0 0 0 0 -5.7120 -2.9404 0.6020 C 0 0 0 0 0 0 -5.4314 -3.9835 1.1810 O 0 0 0 0 0 0 -6.5458 -2.8501 -0.4354 N 0 0 0 0 0 0 -4.4492 -1.4046 2.0816 C 0 0 0 0 0 0 -2.9586 -1.3679 1.7454 C 0 0 0 0 0 0 -2.1674 -1.9867 2.4512 O 0 0 0 0 0 0 -2.6037 -0.6592 0.6620 N 0 0 0 0 0 0 -1.3529 -0.6603 -0.0052 C 0 0 0 0 0 0 -0.1194 -0.7320 0.6832 C 0 0 0 0 0 0 1.0931 -0.7350 -0.0335 C 0 0 0 0 0 0 1.0834 -0.6603 -1.4395 C 0 0 0 0 0 0 -0.1409 -0.5778 -2.1300 C 0 0 0 0 0 0 -1.3552 -0.5752 -1.4172 C 0 0 0 0 0 0 -2.8783 -0.4587 -2.3147 S 0 0 0 0 0 0 -3.3700 -2.1446 -2.5566 C 0 0 0 0 0 0 -2.8928 -3.1957 -1.7416 C 0 0 0 0 0 0 -3.3597 -4.5096 -1.9393 C 0 0 0 0 0 0 -4.2975 -4.7826 -2.9534 C 0 0 0 0 0 0 -4.7690 -3.7391 -3.7724 C 0 0 0 0 0 0 -4.3060 -2.4241 -3.5721 C 0 0 0 0 0 0 -8.6345 -0.2031 -3.4981 H 0 0 0 0 0 0 -8.3972 1.5214 -3.2393 H 0 0 0 0 0 0 -7.0509 0.4241 -3.0373 H 0 0 0 0 0 0 -7.9084 1.0914 -0.8212 H 0 0 0 0 0 0 -10.2392 0.6698 -0.1130 H 0 0 0 0 0 0 -10.1856 1.7437 -1.5010 H 0 0 0 0 0 0 -10.6336 0.0543 -1.7160 H 0 0 0 0 0 0 -8.7956 -1.7695 -1.4158 H 0 0 0 0 0 0 -8.5500 -1.1150 0.1753 H 0 0 0 0 0 0 -6.9890 -3.6520 -0.8540 H 0 0 0 0 0 0 -4.6193 -2.1445 2.8662 H 0 0 0 0 0 0 -4.7376 -0.4424 2.5074 H 0 0 0 0 0 0 -3.3594 -0.2177 0.1541 H 0 0 0 0 0 0 -0.0906 -0.7861 1.7620 H 0 0 0 0 0 0 2.0313 -0.7949 0.4994 H 0 0 0 0 0 0 2.0143 -0.6623 -1.9881 H 0 0 0 0 0 0 -0.1494 -0.5146 -3.2082 H 0 0 0 0 0 0 -2.1829 -3.0221 -0.9480 H 0 0 0 0 0 0 -2.9997 -5.3077 -1.3054 H 0 0 0 0 0 0 -4.6516 -5.7929 -3.1028 H 0 0 0 0 0 0 -5.4854 -3.9462 -4.5542 H 0 0 0 0 0 0 -4.6744 -1.6238 -4.1975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03597366 > 5_S_12_7_4_6 > -43.2005 > 0.000178734 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03597366-4119 $$$$ ZINC03597369 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.0547 5.4669 0.3893 C 0 0 0 0 0 0 7.5223 4.1656 -0.2333 C 0 0 0 0 0 0 8.6840 3.2162 -0.5628 C 0 0 0 0 0 0 6.4869 3.4618 0.6708 C 0 0 0 0 0 0 5.1988 4.2704 0.9400 C 0 0 2 0 0 0 5.3959 5.1665 1.5286 H 0 0 0 0 0 0 4.1269 3.4453 1.6296 C 0 0 0 0 0 0 4.2371 2.9710 2.7594 O 0 0 0 0 0 0 3.0708 3.3604 0.8204 N 0 0 0 0 0 0 3.2478 4.0853 -0.2906 C 0 0 0 0 0 0 2.4222 4.2720 -1.1792 O 0 0 0 0 0 0 4.4758 4.6068 -0.2718 N 0 0 0 0 0 0 1.8087 2.7150 1.1830 C 0 0 0 0 0 0 1.7643 1.2689 0.6795 C 0 0 0 0 0 0 2.7397 0.7839 0.1065 O 0 0 0 0 0 0 0.6154 0.6183 0.9174 N 0 0 0 0 0 0 0.2133 -0.7109 0.6051 C 0 0 0 0 0 0 1.0216 -1.6375 -0.0989 C 0 0 0 0 0 0 0.5483 -2.9346 -0.3690 C 0 0 0 0 0 0 -0.7339 -3.3202 0.0586 C 0 0 0 0 0 0 -1.5459 -2.4080 0.7570 C 0 0 0 0 0 0 -1.0802 -1.1016 1.0339 C 0 0 0 0 0 0 -2.0862 0.0810 1.9168 S 0 0 0 0 0 0 -3.5810 -0.7858 2.2650 C 0 0 0 0 0 0 -4.6487 -0.7400 1.3474 C 0 0 0 0 0 0 -5.8407 -1.4385 1.6231 C 0 0 0 0 0 0 -5.9643 -2.1781 2.8164 C 0 0 0 0 0 0 -4.8968 -2.2177 3.7356 C 0 0 0 0 0 0 -3.7043 -1.5195 3.4610 C 0 0 0 0 0 0 7.2619 6.2008 0.5329 H 0 0 0 0 0 0 8.5194 5.2832 1.3588 H 0 0 0 0 0 0 8.8047 5.9304 -0.2526 H 0 0 0 0 0 0 7.0411 4.4175 -1.1793 H 0 0 0 0 0 0 8.3267 2.3095 -1.0526 H 0 0 0 0 0 0 9.4013 3.6870 -1.2360 H 0 0 0 0 0 0 9.2217 2.9160 0.3374 H 0 0 0 0 0 0 6.9511 3.2106 1.6263 H 0 0 0 0 0 0 6.2154 2.5041 0.2210 H 0 0 0 0 0 0 4.8399 5.1920 -1.0057 H 0 0 0 0 0 0 0.9662 3.2671 0.7628 H 0 0 0 0 0 0 1.6744 2.7186 2.2660 H 0 0 0 0 0 0 -0.0966 1.1418 1.4068 H 0 0 0 0 0 0 2.0106 -1.3830 -0.4466 H 0 0 0 0 0 0 1.1738 -3.6330 -0.9065 H 0 0 0 0 0 0 -1.0962 -4.3167 -0.1496 H 0 0 0 0 0 0 -2.5238 -2.7390 1.0684 H 0 0 0 0 0 0 -4.5522 -0.1725 0.4332 H 0 0 0 0 0 0 -6.6601 -1.4054 0.9197 H 0 0 0 0 0 0 -6.8795 -2.7128 3.0281 H 0 0 0 0 0 0 -4.9924 -2.7821 4.6519 H 0 0 0 0 0 0 -2.8850 -1.5488 4.1645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03597369 > 5_R_12_7_4_6 > -37.5326 > 9.95268e-05 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03597369-4120 $$$$ ZINC03598211 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7360 2.4066 3.4567 C 0 0 0 0 0 0 -2.6585 3.1454 4.2238 C 0 0 0 0 0 0 -2.9373 2.7546 5.5469 C 0 0 0 0 0 0 -2.3197 1.6177 6.0999 C 0 0 0 0 0 0 -1.3943 0.8815 5.3339 C 0 0 0 0 0 0 -1.0864 1.2807 4.0094 C 0 0 0 0 0 0 -0.1770 0.5782 3.1758 N 0 0 0 0 0 0 0.8350 -0.2394 3.5135 C 0 0 0 0 0 0 1.1513 -0.5128 4.6687 O 0 0 0 0 0 0 1.6419 -0.8447 2.3620 C 0 0 0 0 0 0 1.2134 -0.2071 0.7047 S 0 0 0 0 0 0 2.1403 -1.1148 -0.4960 C 0 0 0 0 0 0 1.8285 -0.9430 -1.8594 C 0 0 0 0 0 0 2.5465 -1.6490 -2.8447 C 0 0 0 0 0 0 3.5794 -2.5275 -2.4681 C 0 0 0 0 0 0 3.8951 -2.6997 -1.1073 C 0 0 0 0 0 0 3.1785 -1.9949 -0.1195 C 0 0 0 0 0 0 4.2695 -3.2054 -3.4136 F 0 0 0 0 0 0 -4.1004 3.7014 6.5278 S 0 0 0 0 0 0 -4.9740 4.4519 5.6135 O 0 0 0 0 0 0 -4.6720 2.8163 7.5532 O 0 0 0 0 0 0 -3.0921 4.8552 7.3429 N 0 0 0 0 0 0 -2.2856 4.4332 8.5058 C 0 0 0 0 0 0 -0.8026 4.2531 8.1319 C 0 0 0 0 0 0 -0.2444 5.5061 7.4468 C 0 0 0 0 0 0 -1.1000 5.8502 6.2219 C 0 0 0 0 0 0 -2.5794 6.0287 6.6083 C 0 0 0 0 0 0 -1.5278 2.7185 2.4433 H 0 0 0 0 0 0 -3.1537 4.0115 3.8093 H 0 0 0 0 0 0 -2.5581 1.3197 7.1105 H 0 0 0 0 0 0 -0.9393 0.0091 5.7794 H 0 0 0 0 0 0 -0.2429 0.7484 2.1814 H 0 0 0 0 0 0 1.4943 -1.9248 2.3786 H 0 0 0 0 0 0 2.6986 -0.6576 2.5547 H 0 0 0 0 0 0 1.0366 -0.2693 -2.1522 H 0 0 0 0 0 0 2.3084 -1.5194 -3.8900 H 0 0 0 0 0 0 4.6903 -3.3740 -0.8258 H 0 0 0 0 0 0 3.4440 -2.1420 0.9152 H 0 0 0 0 0 0 -2.3812 5.1915 9.2836 H 0 0 0 0 0 0 -2.6876 3.5126 8.9309 H 0 0 0 0 0 0 -0.6827 3.3928 7.4740 H 0 0 0 0 0 0 -0.2222 4.0304 9.0281 H 0 0 0 0 0 0 0.7924 5.3440 7.1506 H 0 0 0 0 0 0 -0.2453 6.3427 8.1467 H 0 0 0 0 0 0 -1.0006 5.0645 5.4732 H 0 0 0 0 0 0 -0.7291 6.7633 5.7549 H 0 0 0 0 0 0 -3.1873 6.2153 5.7221 H 0 0 0 0 0 0 -2.6929 6.9082 7.2430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03598211 > -6.7996 > 0.000111271 > 1 > ZINC03598211-4121 $$$$ ZINC03598219 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6875 0.9675 3.0046 C 0 0 0 0 0 0 -0.8100 1.1205 1.9128 C 0 0 0 0 0 0 -0.5440 2.4052 1.4038 C 0 0 0 0 0 0 -1.1332 3.5405 1.9914 C 0 0 0 0 0 0 -2.0081 3.3873 3.0853 C 0 0 0 0 0 0 -2.3029 2.1017 3.5907 C 0 0 0 0 0 0 -3.1827 2.0248 4.7024 N 0 0 0 0 0 0 -3.9185 0.9892 5.1418 C 0 0 0 0 0 0 -3.9510 -0.1166 4.6077 O 0 0 0 0 0 0 -4.7777 1.2363 6.3845 C 0 0 0 0 0 0 -4.7999 2.9656 6.9726 S 0 0 0 0 0 0 -5.7202 3.0273 8.4806 C 0 0 0 0 0 0 -5.7041 4.2191 9.2321 C 0 0 0 0 0 0 -6.4264 4.3056 10.4386 C 0 0 0 0 0 0 -7.1679 3.2001 10.8952 C 0 0 0 0 0 0 -7.1882 2.0089 10.1457 C 0 0 0 0 0 0 -6.4665 1.9194 8.9385 C 0 0 0 0 0 0 -7.8619 3.2825 12.0533 F 0 0 0 0 0 0 0.5606 2.5993 0.0040 S 0 0 0 0 0 0 1.4853 1.4569 -0.0264 O 0 0 0 0 0 0 1.0585 3.9826 -0.0105 O 0 0 0 0 0 0 -0.4972 2.4306 -1.3499 N 0 0 0 0 0 0 -1.0262 1.1194 -1.7340 C 0 0 0 0 0 0 -2.4769 1.3838 -2.1439 C 0 0 0 0 0 0 -2.4580 2.8336 -2.6213 C 0 0 0 0 0 0 -1.4323 3.5002 -1.7030 C 0 0 0 0 0 0 -1.8658 -0.0286 3.3825 H 0 0 0 0 0 0 -0.3348 0.2596 1.4658 H 0 0 0 0 0 0 -0.9071 4.5214 1.5988 H 0 0 0 0 0 0 -2.4542 4.2667 3.5271 H 0 0 0 0 0 0 -3.3383 2.8780 5.2219 H 0 0 0 0 0 0 -5.7971 0.9225 6.1584 H 0 0 0 0 0 0 -4.4083 0.5921 7.1828 H 0 0 0 0 0 0 -5.1363 5.0698 8.8847 H 0 0 0 0 0 0 -6.4144 5.2178 11.0165 H 0 0 0 0 0 0 -7.7610 1.1652 10.5011 H 0 0 0 0 0 0 -6.5030 0.9966 8.3820 H 0 0 0 0 0 0 -0.4375 0.7364 -2.5686 H 0 0 0 0 0 0 -0.9529 0.4016 -0.9165 H 0 0 0 0 0 0 -3.1288 1.2888 -1.2742 H 0 0 0 0 0 0 -2.8322 0.6902 -2.9067 H 0 0 0 0 0 0 -3.4382 3.3094 -2.5771 H 0 0 0 0 0 0 -2.1095 2.8778 -3.6543 H 0 0 0 0 0 0 -1.9121 3.8773 -0.7995 H 0 0 0 0 0 0 -0.9072 4.3291 -2.1802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03598219 > 0.668522 > 8.63524e-05 > 1 > ZINC03598219-4122 $$$$ ZINC03599168 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.7552 -9.5566 4.3742 C 0 0 0 0 0 0 2.4575 -9.0245 3.8028 C 0 0 0 0 0 0 1.3629 -9.8911 3.6066 C 0 0 0 0 0 0 0.1552 -9.3980 3.0762 C 0 0 0 0 0 0 0.0285 -8.0286 2.7519 C 0 0 0 0 0 0 1.1319 -7.1694 2.9303 C 0 0 0 0 0 0 2.3399 -7.6625 3.4587 C 0 0 0 0 0 0 -1.1451 -7.4945 2.1602 N 0 0 0 0 0 0 -2.4375 -7.5998 2.5788 C 0 0 0 0 0 0 -3.0181 -8.3748 3.9275 S 0 0 0 0 0 0 -3.2891 -6.9377 1.7628 N 0 0 0 0 0 0 -2.9512 -6.2170 0.6032 N 0 0 0 0 0 0 -3.1560 -4.8973 0.5559 C 0 0 0 0 0 0 -3.8833 -4.3017 1.3440 O 0 0 0 0 0 0 -2.3734 -4.1374 -0.5127 C 0 0 0 0 0 0 -1.1092 -3.6305 0.0664 N 0 0 0 0 0 0 -0.9788 -2.2870 0.5152 C 0 0 0 0 0 0 0.1255 -1.7553 0.9442 N 0 0 0 0 0 0 1.2797 -2.5476 0.9805 C 0 0 0 0 0 0 2.4879 -1.9844 1.4388 C 0 0 0 0 0 0 3.6616 -2.7619 1.4875 C 0 0 0 0 0 0 3.6353 -4.1086 1.0765 C 0 0 0 0 0 0 2.4329 -4.6786 0.6161 C 0 0 0 0 0 0 1.2559 -3.8998 0.5699 C 0 0 0 0 0 0 -0.0463 -4.4761 0.0992 C 0 0 0 0 0 0 -0.1311 -5.6741 -0.1986 O 0 0 0 0 0 0 -2.2336 -1.4258 0.4762 C 0 0 0 0 0 0 3.5665 -10.3785 5.0656 H 0 0 0 0 0 0 4.3979 -9.9215 3.5729 H 0 0 0 0 0 0 4.2906 -8.7777 4.9180 H 0 0 0 0 0 0 1.4423 -10.9382 3.8603 H 0 0 0 0 0 0 -0.6716 -10.0762 2.9227 H 0 0 0 0 0 0 1.0565 -6.1230 2.6749 H 0 0 0 0 0 0 3.1727 -6.9889 3.5993 H 0 0 0 0 0 0 -0.9697 -6.8448 1.4081 H 0 0 0 0 0 0 -4.2585 -6.7989 2.0202 H 0 0 0 0 0 0 -2.3198 -6.7280 -0.0003 H 0 0 0 0 0 0 -3.0087 -3.3582 -0.9297 H 0 0 0 0 0 0 -2.1771 -4.7930 -1.3637 H 0 0 0 0 0 0 2.5171 -0.9518 1.7570 H 0 0 0 0 0 0 4.5831 -2.3229 1.8414 H 0 0 0 0 0 0 4.5364 -4.7039 1.1148 H 0 0 0 0 0 0 2.4151 -5.7138 0.3040 H 0 0 0 0 0 0 -3.0760 -1.9135 0.9634 H 0 0 0 0 0 0 -2.0630 -0.4898 1.0094 H 0 0 0 0 0 0 -2.4978 -1.1718 -0.5501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03599168 > -40.2577 > 0.000111342 > 1 > ZINC03599168-4123 $$$$ ZINC03599203 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.7116 -0.5869 0.5779 C 0 0 0 0 0 0 -12.5017 -0.2086 1.2171 O 0 0 0 0 0 0 -11.4862 0.3072 0.4417 C 0 0 0 0 0 0 -11.5686 0.4865 -0.9593 C 0 0 0 0 0 0 -10.4816 1.0213 -1.6752 C 0 0 0 0 0 0 -9.2885 1.3887 -1.0073 C 0 0 0 0 0 0 -9.2011 1.2117 0.3910 C 0 0 0 0 0 0 -10.2988 0.6730 1.1046 C 0 0 0 0 0 0 -7.9716 1.6047 0.9841 N 0 0 0 0 0 0 -7.5540 1.5758 2.2600 C 0 0 0 0 0 0 -8.2242 1.1699 3.2053 O 0 0 0 0 0 0 -6.1389 2.0908 2.5275 C 0 0 0 0 0 0 -5.2350 2.6689 1.0487 S 0 0 0 0 0 0 -3.7294 3.1416 1.8316 C 0 0 0 0 0 0 -3.4181 3.0662 3.1394 N 0 0 0 0 0 0 -2.0913 3.5621 3.3040 N 0 0 0 0 0 0 -1.6903 3.9004 2.1062 C 0 0 0 0 0 0 -2.6671 3.6496 1.2286 N 0 0 0 0 0 0 -2.2904 3.9862 -0.0209 C 0 0 0 0 0 0 -2.9261 3.9235 -1.2571 C 0 0 0 0 0 0 -2.1731 4.3853 -2.3580 C 0 0 0 0 0 0 -0.8580 4.8778 -2.2008 C 0 0 0 0 0 0 -0.2308 4.9329 -0.9365 C 0 0 0 0 0 0 -0.9783 4.4763 0.1440 C 0 0 0 0 0 0 -0.6255 4.4147 1.4686 N 0 0 0 0 0 0 0.2663 4.7095 1.8337 H 0 0 0 0 0 0 -8.1824 1.9189 -1.6432 O 0 0 0 0 0 0 -8.2411 2.1082 -3.0492 C 0 0 0 0 0 0 -14.1891 0.2651 0.0921 H 0 0 0 0 0 0 -13.5448 -1.3765 -0.1559 H 0 0 0 0 0 0 -14.4065 -0.9723 1.3240 H 0 0 0 0 0 0 -12.4573 0.2209 -1.5105 H 0 0 0 0 0 0 -10.5914 1.1393 -2.7416 H 0 0 0 0 0 0 -10.2597 0.5270 2.1727 H 0 0 0 0 0 0 -7.2949 1.9695 0.3269 H 0 0 0 0 0 0 -5.5706 1.2913 3.0042 H 0 0 0 0 0 0 -6.2046 2.9066 3.2482 H 0 0 0 0 0 0 -3.9311 3.5474 -1.3788 H 0 0 0 0 0 0 -2.6137 4.3615 -3.3445 H 0 0 0 0 0 0 -0.3169 5.2216 -3.0709 H 0 0 0 0 0 0 0.7752 5.3113 -0.8273 H 0 0 0 0 0 0 -7.2976 2.5307 -3.3945 H 0 0 0 0 0 0 -8.3898 1.1631 -3.5732 H 0 0 0 0 0 0 -9.0341 2.8047 -3.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03599203 > 9.7653 > 8.40542e-05 > 1 > ZINC03599203-4124 $$$$ ZINC03599211 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -12.8244 0.5623 1.5611 C 0 0 0 0 0 0 -11.5941 0.7780 0.6987 C 0 0 0 0 0 0 -10.4310 1.3373 1.2655 C 0 0 0 0 0 0 -9.2752 1.5448 0.4747 C 0 0 0 0 0 0 -9.2816 1.1909 -0.8929 C 0 0 0 0 0 0 -10.4542 0.6295 -1.4549 C 0 0 0 0 0 0 -11.6017 0.4241 -0.6670 C 0 0 0 0 0 0 -13.0082 -0.2638 -1.3977 Cl 0 0 0 0 0 0 -8.1199 1.4207 -1.6056 O 0 0 0 0 0 0 -8.0967 1.0748 -2.9830 C 0 0 0 0 0 0 -8.0626 2.1007 0.9599 N 0 0 0 0 0 0 -7.7138 2.5386 2.1807 C 0 0 0 0 0 0 -8.4512 2.5289 3.1627 O 0 0 0 0 0 0 -6.2923 3.0828 2.3312 C 0 0 0 0 0 0 -5.2872 3.0479 0.8060 S 0 0 0 0 0 0 -3.8042 3.7422 1.4557 C 0 0 0 0 0 0 -3.5660 4.1511 2.7162 N 0 0 0 0 0 0 -2.2283 4.6413 2.7731 N 0 0 0 0 0 0 -1.7495 4.5007 1.5644 C 0 0 0 0 0 0 -2.6893 3.9647 0.7790 N 0 0 0 0 0 0 -2.2323 3.8038 -0.4785 C 0 0 0 0 0 0 -2.8042 3.3010 -1.6431 C 0 0 0 0 0 0 -1.9738 3.3027 -2.7845 C 0 0 0 0 0 0 -0.6475 3.7873 -2.7339 C 0 0 0 0 0 0 -0.0857 4.2938 -1.5410 C 0 0 0 0 0 0 -0.9094 4.2892 -0.4201 C 0 0 0 0 0 0 -0.6300 4.7160 0.8536 N 0 0 0 0 0 0 0.2541 5.1045 1.1418 H 0 0 0 0 0 0 -13.6694 1.1253 1.1638 H 0 0 0 0 0 0 -13.0936 -0.4941 1.5802 H 0 0 0 0 0 0 -12.6565 0.8862 2.5886 H 0 0 0 0 0 0 -10.4473 1.6004 2.3115 H 0 0 0 0 0 0 -10.5037 0.3448 -2.4938 H 0 0 0 0 0 0 -7.1181 1.3161 -3.3977 H 0 0 0 0 0 0 -8.2615 0.0064 -3.1290 H 0 0 0 0 0 0 -8.8413 1.6370 -3.5483 H 0 0 0 0 0 0 -7.3355 2.1795 0.2609 H 0 0 0 0 0 0 -5.7869 2.5047 3.1057 H 0 0 0 0 0 0 -6.3575 4.1095 2.6931 H 0 0 0 0 0 0 -3.8178 2.9303 -1.6835 H 0 0 0 0 0 0 -2.3624 2.9242 -3.7192 H 0 0 0 0 0 0 -0.0460 3.7703 -3.6316 H 0 0 0 0 0 0 0.9296 4.6619 -1.5133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03599211 > 4.83101 > 7.37557e-05 > 1 > ZINC03599211-4125 $$$$ ZINC03599234 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -13.1840 0.0180 1.7479 C 0 0 0 0 0 0 -12.8994 0.1575 0.3642 O 0 0 0 0 0 0 -11.6514 0.6112 -0.0097 C 0 0 0 0 0 0 -10.6214 0.9279 0.9103 C 0 0 0 0 0 0 -9.3698 1.3850 0.4555 C 0 0 0 0 0 0 -9.1197 1.5443 -0.9225 C 0 0 0 0 0 0 -10.1429 1.2190 -1.8441 C 0 0 0 0 0 0 -11.3949 0.7602 -1.3909 C 0 0 0 0 0 0 -12.6172 0.3738 -2.5492 Cl 0 0 0 0 0 0 -7.8254 1.9962 -1.3009 N 0 0 0 0 0 0 -7.4014 2.5185 -2.4652 C 0 0 0 0 0 0 -8.1188 2.7042 -3.4438 O 0 0 0 0 0 0 -5.9247 2.9072 -2.5440 C 0 0 0 0 0 0 -5.0293 2.8488 -0.9523 S 0 0 0 0 0 0 -3.4458 3.3643 -1.5305 C 0 0 0 0 0 0 -3.0780 3.6321 -2.7975 N 0 0 0 0 0 0 -1.7032 4.0091 -2.7852 N 0 0 0 0 0 0 -1.3315 3.9467 -1.5332 C 0 0 0 0 0 0 -2.3707 3.5619 -0.7848 N 0 0 0 0 0 0 -2.0253 3.4858 0.5158 C 0 0 0 0 0 0 -2.7244 3.1420 1.6687 C 0 0 0 0 0 0 -1.9855 3.1872 2.8706 C 0 0 0 0 0 0 -0.6226 3.5597 2.8878 C 0 0 0 0 0 0 0.0688 3.9054 1.7057 C 0 0 0 0 0 0 -0.6652 3.8589 0.5251 C 0 0 0 0 0 0 -0.2548 4.1402 -0.7534 N 0 0 0 0 0 0 0.6785 4.4299 -1.0001 H 0 0 0 0 0 0 -14.2073 -0.3371 1.8692 H 0 0 0 0 0 0 -12.5245 -0.7118 2.2192 H 0 0 0 0 0 0 -13.1028 0.9721 2.2703 H 0 0 0 0 0 0 -10.7661 0.8277 1.9745 H 0 0 0 0 0 0 -8.6041 1.6187 1.1810 H 0 0 0 0 0 0 -9.9931 1.3047 -2.9094 H 0 0 0 0 0 0 -7.1124 1.9797 -0.5860 H 0 0 0 0 0 0 -5.8578 3.9156 -2.9544 H 0 0 0 0 0 0 -5.4363 2.2419 -3.2569 H 0 0 0 0 0 0 -3.7658 2.8575 1.6577 H 0 0 0 0 0 0 -2.4742 2.9308 3.7998 H 0 0 0 0 0 0 -0.0943 3.5812 3.8304 H 0 0 0 0 0 0 1.1110 4.1890 1.7301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03599234 > 19.2327 > 0.000103792 > 1 > ZINC03599234-4126 $$$$ ZINC03599301 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.2978 -1.0349 -1.4401 C 0 0 0 0 0 0 -12.0114 -0.6494 -1.9008 O 0 0 0 0 0 0 -11.1572 -0.0226 -1.0184 C 0 0 0 0 0 0 -9.9010 0.3667 -1.5234 C 0 0 0 0 0 0 -8.9534 1.0170 -0.6987 C 0 0 0 0 0 0 -9.2773 1.2583 0.6516 C 0 0 0 0 0 0 -10.5252 0.8815 1.1831 C 0 0 0 0 0 0 -11.4660 0.2404 0.3396 C 0 0 0 0 0 0 -10.7418 1.1694 2.5139 O 0 0 0 0 0 0 -11.9938 0.8180 3.0846 C 0 0 0 0 0 0 -7.6618 1.4207 -1.1386 N 0 0 0 0 0 0 -7.1846 1.5881 -2.3845 C 0 0 0 0 0 0 -7.8369 1.4125 -3.4097 O 0 0 0 0 0 0 -5.7280 2.0380 -2.5031 C 0 0 0 0 0 0 -4.9475 2.5373 -0.9283 S 0 0 0 0 0 0 -3.3561 2.9647 -1.5536 C 0 0 0 0 0 0 -2.9097 2.8540 -2.8189 N 0 0 0 0 0 0 -1.5618 3.3177 -2.8510 N 0 0 0 0 0 0 -1.2820 3.6734 -1.6242 C 0 0 0 0 0 0 -2.3520 3.4627 -0.8505 N 0 0 0 0 0 0 -2.1014 3.8185 0.4251 C 0 0 0 0 0 0 -2.8653 3.7971 1.5879 C 0 0 0 0 0 0 -2.2220 4.2667 2.7533 C 0 0 0 0 0 0 -0.8863 4.7267 2.7269 C 0 0 0 0 0 0 -0.1279 4.7404 1.5354 C 0 0 0 0 0 0 -0.7678 4.2764 0.3909 C 0 0 0 0 0 0 -0.2786 4.1782 -0.8872 N 0 0 0 0 0 0 0.6535 4.4461 -1.1612 H 0 0 0 0 0 0 -13.2296 -1.7650 -0.6326 H 0 0 0 0 0 0 -13.8756 -0.1732 -1.1034 H 0 0 0 0 0 0 -13.8473 -1.5000 -2.2584 H 0 0 0 0 0 0 -9.6857 0.1448 -2.5578 H 0 0 0 0 0 0 -8.5669 1.7464 1.3025 H 0 0 0 0 0 0 -12.4235 -0.0541 0.7347 H 0 0 0 0 0 0 -12.0080 1.1174 4.1325 H 0 0 0 0 0 0 -12.8176 1.3297 2.5851 H 0 0 0 0 0 0 -12.1604 -0.2594 3.0480 H 0 0 0 0 0 0 -7.0013 1.6746 -0.4184 H 0 0 0 0 0 0 -5.6839 2.8730 -3.2035 H 0 0 0 0 0 0 -5.1558 1.2220 -2.9459 H 0 0 0 0 0 0 -3.8863 3.4464 1.6103 H 0 0 0 0 0 0 -2.7648 4.2745 3.6878 H 0 0 0 0 0 0 -0.4321 5.0779 3.6425 H 0 0 0 0 0 0 0.8927 5.0944 1.5262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03599301 > 23.0036 > 0.000157515 > 1 > ZINC03599301-4127 $$$$ ZINC03600436 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0787 4.4011 2.8518 C 0 0 0 0 0 0 1.0468 4.1452 1.8326 C 0 0 0 0 0 0 2.3144 3.6274 2.5257 C 0 0 0 0 0 0 0.6312 3.2177 0.6834 C 0 0 0 0 0 0 -0.2470 2.1367 0.9359 C 0 0 0 0 0 0 -0.6619 1.2817 -0.1008 C 0 0 0 0 0 0 -0.1935 1.4885 -1.4084 C 0 0 0 0 0 0 0.6967 2.5432 -1.6740 C 0 0 0 0 0 0 1.1156 3.4150 -0.6397 C 0 0 0 0 0 0 2.0734 4.4364 -0.8869 N 0 0 0 0 0 0 2.2695 5.1479 -2.0104 C 0 0 0 0 0 0 1.5805 5.0566 -3.0221 O 0 0 0 0 0 0 3.4122 6.1592 -1.9730 C 0 0 0 0 0 0 3.1534 7.2017 -0.9765 N 0 0 0 0 0 0 3.5363 7.1226 0.2979 C 0 0 0 0 0 0 4.0157 6.1283 0.8461 O 0 0 0 0 0 0 3.2615 8.4575 0.9893 C 0 0 2 0 0 0 2.8033 9.1903 -0.1760 N 0 0 0 0 0 0 2.7429 8.4395 -1.2773 C 0 0 0 0 0 0 2.4006 8.8523 -2.3788 O 0 0 0 0 0 0 4.5562 9.0964 1.5325 C 0 0 0 0 0 0 2.1844 8.2845 2.0743 C 0 0 0 0 0 0 2.5123 7.6557 3.2996 C 0 0 0 0 0 0 1.5483 7.5061 4.3147 C 0 0 0 0 0 0 0.2367 7.9718 4.1152 C 0 0 0 0 0 0 -0.1082 8.5887 2.8996 C 0 0 0 0 0 0 0.8576 8.7472 1.8865 C 0 0 0 0 0 0 -0.9479 7.7729 5.3517 Cl 0 0 0 0 0 0 -0.3478 3.5065 3.4119 H 0 0 0 0 0 0 0.2249 5.1451 3.5858 H 0 0 0 0 0 0 -0.9762 4.7773 2.3595 H 0 0 0 0 0 0 1.2738 5.1255 1.4136 H 0 0 0 0 0 0 2.1467 2.6492 2.9772 H 0 0 0 0 0 0 3.1388 3.5279 1.8190 H 0 0 0 0 0 0 2.6396 4.3089 3.3121 H 0 0 0 0 0 0 -0.6177 1.9439 1.9302 H 0 0 0 0 0 0 -1.3380 0.4654 0.1084 H 0 0 0 0 0 0 -0.5060 0.8328 -2.2079 H 0 0 0 0 0 0 1.0621 2.6623 -2.6836 H 0 0 0 0 0 0 2.6606 4.6872 -0.1027 H 0 0 0 0 0 0 4.3457 5.6371 -1.7574 H 0 0 0 0 0 0 3.5344 6.5920 -2.9680 H 0 0 0 0 0 0 2.5496 10.1646 -0.1620 H 0 0 0 0 0 0 5.2984 9.2314 0.7443 H 0 0 0 0 0 0 4.3576 10.0747 1.9706 H 0 0 0 0 0 0 5.0234 8.4803 2.3010 H 0 0 0 0 0 0 3.5085 7.2744 3.4715 H 0 0 0 0 0 0 1.8109 7.0246 5.2454 H 0 0 0 0 0 0 -1.1179 8.9411 2.7457 H 0 0 0 0 0 0 0.5531 9.2264 0.9677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03600436 > 17_S_18_15_22_21 > -33.692 > 0.000109576 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03600436-4128 $$$$ ZINC03600440 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5932 6.9427 -0.6390 C 0 0 0 0 0 0 2.1116 5.6387 -1.2642 C 0 0 0 0 0 0 2.4192 5.8132 -2.7605 C 0 0 0 0 0 0 3.3215 5.0976 -0.4947 C 0 0 0 0 0 0 4.5259 5.8378 -0.5296 C 0 0 0 0 0 0 5.6734 5.3882 0.1475 C 0 0 0 0 0 0 5.6283 4.1895 0.8779 C 0 0 0 0 0 0 4.4370 3.4446 0.9301 C 0 0 0 0 0 0 3.2780 3.8807 0.2425 C 0 0 0 0 0 0 2.0567 3.1572 0.3312 N 0 0 0 0 0 0 1.8728 1.8328 0.4565 C 0 0 0 0 0 0 2.7841 1.0064 0.5118 O 0 0 0 0 0 0 0.4136 1.3709 0.5143 C 0 0 0 0 0 0 0.3188 -0.0744 0.3084 N 0 0 0 0 0 0 0.2121 -0.9698 1.2907 C 0 0 0 0 0 0 0.2461 -0.7395 2.5006 O 0 0 0 0 0 0 0.0213 -2.3584 0.6731 C 0 0 1 0 0 0 0.0872 -1.9689 -0.7245 N 0 0 0 0 0 0 0.1818 -0.6489 -0.8902 C 0 0 0 0 0 0 0.1475 -0.0737 -1.9740 O 0 0 0 0 0 0 1.1940 -3.2973 1.0172 C 0 0 0 0 0 0 -1.3400 -2.9562 1.0750 C 0 0 0 0 0 0 -1.5787 -3.3242 2.4210 C 0 0 0 0 0 0 -2.8120 -3.8813 2.8107 C 0 0 0 0 0 0 -3.8261 -4.0835 1.8580 C 0 0 0 0 0 0 -3.6041 -3.7271 0.5158 C 0 0 0 0 0 0 -2.3710 -3.1689 0.1249 C 0 0 0 0 0 0 -5.3369 -4.7657 2.3329 Cl 0 0 0 0 0 0 2.3412 7.7349 -0.6808 H 0 0 0 0 0 0 0.7039 7.3024 -1.1573 H 0 0 0 0 0 0 1.3276 6.7956 0.4083 H 0 0 0 0 0 0 1.2923 4.9242 -1.2185 H 0 0 0 0 0 0 3.1970 6.5559 -2.9372 H 0 0 0 0 0 0 2.7542 4.8726 -3.1998 H 0 0 0 0 0 0 1.5328 6.1326 -3.3090 H 0 0 0 0 0 0 4.5778 6.7642 -1.0820 H 0 0 0 0 0 0 6.5867 5.9642 0.1083 H 0 0 0 0 0 0 6.5048 3.8408 1.4043 H 0 0 0 0 0 0 4.4277 2.5367 1.5156 H 0 0 0 0 0 0 1.2219 3.7044 0.2060 H 0 0 0 0 0 0 -0.1690 1.8968 -0.2439 H 0 0 0 0 0 0 -0.0059 1.6515 1.4818 H 0 0 0 0 0 0 -0.0083 -2.6144 -1.4902 H 0 0 0 0 0 0 1.2430 -3.5032 2.0868 H 0 0 0 0 0 0 1.0994 -4.2528 0.5014 H 0 0 0 0 0 0 2.1529 -2.8595 0.7344 H 0 0 0 0 0 0 -0.8162 -3.1696 3.1716 H 0 0 0 0 0 0 -2.9820 -4.1522 3.8425 H 0 0 0 0 0 0 -4.3841 -3.8836 -0.2149 H 0 0 0 0 0 0 -2.2405 -2.9092 -0.9148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03600440 > 17_R_18_15_22_21 > -31.0804 > 6.9258e-05 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03600440-4129 $$$$ ZINC03600640 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.0673 1.1185 0.6390 C 0 0 0 0 0 0 -4.5419 1.5887 1.8542 C 0 0 0 0 0 0 -3.1511 1.7262 2.0125 C 0 0 0 0 0 0 -2.2588 1.3838 0.9645 C 0 0 0 0 0 0 -2.8031 0.9332 -0.2697 C 0 0 0 0 0 0 -4.1993 0.7957 -0.4189 C 0 0 0 0 0 0 -1.9171 0.5871 -1.4564 C 0 0 0 0 0 0 -0.5300 1.2308 -1.3782 C 0 0 0 0 0 0 0.0997 0.9635 -0.0099 C 0 0 0 0 0 0 -0.7378 1.5652 1.1426 C 0 0 2 0 0 0 -0.2422 1.0415 2.4942 C 0 0 0 0 0 0 -0.1561 -0.1484 2.8021 O 0 0 0 0 0 0 0.1190 2.0829 3.2458 N 0 0 0 0 0 0 0.0555 3.2262 2.5538 C 0 0 0 0 0 0 0.3994 4.3362 2.9494 O 0 0 0 0 0 0 -0.4136 2.9651 1.3330 N 0 0 0 0 0 0 0.6989 1.9675 4.5844 C 0 0 0 0 0 0 -0.3832 2.0921 5.6617 C 0 0 0 0 0 0 -1.5494 2.3207 5.3417 O 0 0 0 0 0 0 0.0428 1.9298 6.9238 N 0 0 0 0 0 0 -0.6777 1.9690 8.1508 C 0 0 0 0 0 0 -2.0194 2.4090 8.2734 C 0 0 0 0 0 0 -2.6525 2.4216 9.5316 C 0 0 0 0 0 0 -1.9555 2.0014 10.6794 C 0 0 0 0 0 0 -0.6203 1.5711 10.5677 C 0 0 0 0 0 0 0.0166 1.5568 9.3119 C 0 0 0 0 0 0 1.6609 1.0295 9.2088 Cl 0 0 0 0 0 0 -6.1352 1.0108 0.5167 H 0 0 0 0 0 0 -5.2041 1.8454 2.6685 H 0 0 0 0 0 0 -2.7816 2.0971 2.9585 H 0 0 0 0 0 0 -4.6134 0.4426 -1.3524 H 0 0 0 0 0 0 -2.4096 0.8887 -2.3820 H 0 0 0 0 0 0 -1.8199 -0.4988 -1.4953 H 0 0 0 0 0 0 -0.6137 2.3065 -1.5377 H 0 0 0 0 0 0 0.1061 0.8448 -2.1752 H 0 0 0 0 0 0 0.1713 -0.1185 0.1199 H 0 0 0 0 0 0 1.1256 1.3335 0.0206 H 0 0 0 0 0 0 -0.6069 3.6768 0.6488 H 0 0 0 0 0 0 1.2107 1.0103 4.6975 H 0 0 0 0 0 0 1.4500 2.7432 4.7428 H 0 0 0 0 0 0 1.0198 1.7009 7.0301 H 0 0 0 0 0 0 -2.5877 2.7476 7.4209 H 0 0 0 0 0 0 -3.6767 2.7570 9.6128 H 0 0 0 0 0 0 -2.4430 2.0118 11.6438 H 0 0 0 0 0 0 -0.0807 1.2512 11.4469 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03600640 > 10_R_16_11_4_9 > -27.1483 > 8.53365e-05 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC03600640-4130 $$$$ ZINC03601428 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.0811 -4.4632 1.6412 C 0 0 0 0 0 0 -4.7330 -3.5495 0.4782 C 0 0 0 0 0 0 -5.7068 -3.3353 -0.5184 C 0 0 0 0 0 0 -5.4375 -2.4888 -1.6061 C 0 0 0 0 0 0 -4.1913 -1.8486 -1.7070 C 0 0 0 0 0 0 -3.1952 -2.0594 -0.7247 C 0 0 0 0 0 0 -3.4669 -2.9137 0.3773 C 0 0 0 0 0 0 -2.3916 -3.1342 1.4384 C 0 0 0 0 0 0 -1.9317 -1.4066 -0.7697 N 0 0 0 0 0 0 -1.2729 -0.8532 -1.8023 C 0 0 0 0 0 0 -1.6915 -0.8070 -2.9561 O 0 0 0 0 0 0 0.0974 -0.2506 -1.4886 C 0 0 0 0 0 0 0.7474 -0.6460 0.1750 S 0 0 0 0 0 0 2.2905 0.2016 0.0871 C 0 0 0 0 0 0 2.6964 0.9491 -0.9455 N 0 0 0 0 0 0 3.9543 1.4951 -0.7355 N 0 0 0 0 0 0 4.4616 1.1487 0.4518 C 0 0 0 0 0 0 3.4322 0.1082 1.4211 S 0 0 0 0 0 0 5.7024 1.5458 0.9382 N 0 0 0 0 0 0 6.7317 2.2504 0.4290 C 0 0 0 0 0 0 6.5272 3.3165 -0.4720 C 0 0 0 0 0 0 7.6252 4.0388 -0.9741 C 0 0 0 0 0 0 8.9348 3.7076 -0.5777 C 0 0 0 0 0 0 9.1568 2.6450 0.3325 C 0 0 0 0 0 0 8.0469 1.9297 0.8275 C 0 0 0 0 0 0 10.4006 2.2528 0.7785 O 0 0 0 0 0 0 11.5383 2.9438 0.2834 C 0 0 0 0 0 0 -4.4544 -5.3551 1.6265 H 0 0 0 0 0 0 -4.9396 -3.9474 2.5912 H 0 0 0 0 0 0 -6.1209 -4.7883 1.5958 H 0 0 0 0 0 0 -6.6722 -3.8165 -0.4538 H 0 0 0 0 0 0 -6.1895 -2.3233 -2.3636 H 0 0 0 0 0 0 -4.0260 -1.1900 -2.5462 H 0 0 0 0 0 0 -2.2750 -2.2353 2.0441 H 0 0 0 0 0 0 -2.6089 -3.9618 2.1104 H 0 0 0 0 0 0 -1.4333 -3.3625 0.9711 H 0 0 0 0 0 0 -1.4036 -1.4134 0.0897 H 0 0 0 0 0 0 0.0236 0.8316 -1.6010 H 0 0 0 0 0 0 0.8032 -0.6026 -2.2420 H 0 0 0 0 0 0 5.9411 1.0643 1.7905 H 0 0 0 0 0 0 5.5311 3.5941 -0.7849 H 0 0 0 0 0 0 7.4595 4.8512 -1.6662 H 0 0 0 0 0 0 9.7503 4.2853 -0.9852 H 0 0 0 0 0 0 8.2267 1.1198 1.5185 H 0 0 0 0 0 0 12.4390 2.5135 0.7209 H 0 0 0 0 0 0 11.6214 2.8501 -0.8003 H 0 0 0 0 0 0 11.5125 4.0000 0.5548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03601428 > -8.09993 > 0.000106425 > 1 > ZINC03601428-4131 $$$$ ZINC03601430 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.2807 11.5389 2.1288 C 0 0 0 0 0 0 8.7386 11.3485 1.7450 C 0 0 0 0 0 0 9.6588 12.3844 2.0053 C 0 0 0 0 0 0 11.0144 12.2306 1.6660 C 0 0 0 0 0 0 11.4553 11.0441 1.0536 C 0 0 0 0 0 0 10.5482 9.9995 0.7799 C 0 0 0 0 0 0 9.1838 10.1424 1.1491 C 0 0 0 0 0 0 8.2234 9.1380 0.8720 N 0 0 0 0 0 0 8.1620 7.9141 1.4195 C 0 0 0 0 0 0 9.0347 7.4409 2.1432 O 0 0 0 0 0 0 6.9318 7.0752 1.0785 C 0 0 0 0 0 0 5.4651 8.0562 0.6036 S 0 0 0 0 0 0 4.3151 6.7440 0.3554 C 0 0 0 0 0 0 4.6251 5.4428 0.3647 N 0 0 0 0 0 0 3.5182 4.6381 0.1367 N 0 0 0 0 0 0 2.4040 5.3543 -0.0426 C 0 0 0 0 0 0 2.6177 7.0938 0.0583 S 0 0 0 0 0 0 1.1435 4.8223 -0.2909 N 0 0 0 0 0 0 0.6567 3.5690 -0.3737 C 0 0 0 0 0 0 -0.6549 3.3167 0.0757 C 0 0 0 0 0 0 -1.1954 2.0205 -0.0109 C 0 0 0 0 0 0 -0.4331 0.9679 -0.5524 C 0 0 0 0 0 0 0.8842 1.2058 -1.0164 C 0 0 0 0 0 0 1.4134 2.5096 -0.9222 C 0 0 0 0 0 0 1.6980 0.2386 -1.5662 O 0 0 0 0 0 0 1.2052 -1.0908 -1.6411 C 0 0 0 0 0 0 11.0682 8.7548 0.0799 C 0 0 0 0 0 0 6.9615 10.7480 2.8084 H 0 0 0 0 0 0 7.1213 12.4937 2.6302 H 0 0 0 0 0 0 6.6458 11.5134 1.2432 H 0 0 0 0 0 0 9.3317 13.3027 2.4706 H 0 0 0 0 0 0 11.7169 13.0254 1.8711 H 0 0 0 0 0 0 12.4976 10.9415 0.7889 H 0 0 0 0 0 0 7.3827 9.4312 0.3982 H 0 0 0 0 0 0 6.6853 6.4585 1.9439 H 0 0 0 0 0 0 7.1975 6.3971 0.2670 H 0 0 0 0 0 0 0.4238 5.5255 -0.2459 H 0 0 0 0 0 0 -1.2567 4.1084 0.4974 H 0 0 0 0 0 0 -2.1991 1.8319 0.3400 H 0 0 0 0 0 0 -0.8822 -0.0121 -0.6028 H 0 0 0 0 0 0 2.4160 2.6842 -1.2839 H 0 0 0 0 0 0 0.9722 -1.4861 -0.6515 H 0 0 0 0 0 0 0.3190 -1.1522 -2.2742 H 0 0 0 0 0 0 1.9687 -1.7326 -2.0805 H 0 0 0 0 0 0 10.3506 8.3842 -0.6516 H 0 0 0 0 0 0 11.9995 8.9598 -0.4479 H 0 0 0 0 0 0 11.2606 7.9666 0.8080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03601430 > -7.8433 > 8.58424e-05 > 1 > ZINC03601430-4132 $$$$ ZINC03601432 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6706 3.6568 0.7304 C 0 0 0 0 0 0 1.7115 2.1802 0.3955 C 0 0 0 0 0 0 1.3740 1.7384 -0.8990 C 0 0 0 0 0 0 1.4127 0.3665 -1.2146 C 0 0 0 0 0 0 1.7872 -0.5831 -0.2333 C 0 0 0 0 0 0 2.1338 -0.1310 1.0580 C 0 0 0 0 0 0 2.0948 1.2409 1.3727 C 0 0 0 0 0 0 1.8656 -1.9828 -0.4701 N 0 0 0 0 0 0 1.4023 -2.7200 -1.4949 C 0 0 0 0 0 0 0.7880 -2.2708 -2.4587 O 0 0 0 0 0 0 1.6651 -4.2255 -1.4272 C 0 0 0 0 0 0 2.4530 -4.8032 0.1189 S 0 0 0 0 0 0 2.5484 -6.5274 -0.2357 C 0 0 0 0 0 0 2.1479 -7.0982 -1.3775 N 0 0 0 0 0 0 2.3441 -8.4715 -1.3746 N 0 0 0 0 0 0 2.8912 -8.8994 -0.2324 C 0 0 0 0 0 0 3.2102 -7.6430 0.9515 S 0 0 0 0 0 0 3.2045 -10.2228 0.0581 N 0 0 0 0 0 0 3.0187 -11.3958 -0.5781 C 0 0 0 0 0 0 3.0615 -11.4915 -1.9850 C 0 0 0 0 0 0 2.8757 -12.7355 -2.6154 C 0 0 0 0 0 0 2.6515 -13.8944 -1.8481 C 0 0 0 0 0 0 2.6136 -13.8167 -0.4340 C 0 0 0 0 0 0 2.8012 -12.5632 0.1841 C 0 0 0 0 0 0 2.4039 -14.8965 0.3966 O 0 0 0 0 0 0 2.1949 -16.1689 -0.1985 C 0 0 0 0 0 0 0.9007 4.1657 0.1496 H 0 0 0 0 0 0 1.4509 3.8116 1.7871 H 0 0 0 0 0 0 2.6320 4.1198 0.5071 H 0 0 0 0 0 0 1.0850 2.4484 -1.6603 H 0 0 0 0 0 0 1.1559 0.0714 -2.2205 H 0 0 0 0 0 0 2.4298 -0.8335 1.8231 H 0 0 0 0 0 0 2.3609 1.5678 2.3675 H 0 0 0 0 0 0 2.3037 -2.5332 0.2540 H 0 0 0 0 0 0 0.7130 -4.7412 -1.5590 H 0 0 0 0 0 0 2.2945 -4.4961 -2.2758 H 0 0 0 0 0 0 3.4823 -10.3384 1.0197 H 0 0 0 0 0 0 3.2396 -10.6175 -2.5946 H 0 0 0 0 0 0 2.9066 -12.7988 -3.6930 H 0 0 0 0 0 0 2.5134 -14.8295 -2.3688 H 0 0 0 0 0 0 2.7679 -12.5140 1.2622 H 0 0 0 0 0 0 1.3100 -16.1703 -0.8363 H 0 0 0 0 0 0 3.0618 -16.4838 -0.7809 H 0 0 0 0 0 0 2.0374 -16.9106 0.5844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03601432 > -5.69224 > 5.81121e-05 > 1 > ZINC03601432-4133 $$$$ ZINC03605767 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.8175 8.3784 -2.1180 C 0 0 0 0 0 0 5.3007 8.7138 -0.7197 C 0 0 0 0 0 0 6.3982 9.5768 -0.5450 C 0 0 0 0 0 0 6.8621 9.8912 0.7444 C 0 0 0 0 0 0 6.2250 9.3441 1.8853 C 0 0 0 0 0 0 5.1016 8.4919 1.7151 C 0 0 0 0 0 0 4.6598 8.1577 0.4097 C 0 0 0 0 0 0 3.5759 7.3256 0.2310 O 0 0 0 0 0 0 3.7744 5.9831 0.1997 C 0 0 0 0 0 0 5.0136 5.5046 0.0709 N 0 0 0 0 0 0 5.0295 4.1936 0.0417 C 0 0 0 0 0 0 4.0219 3.3537 0.1328 N 0 0 0 0 0 0 2.8639 3.9862 0.2507 C 0 0 0 0 0 0 2.6480 5.2843 0.2884 N 0 0 0 0 0 0 1.7112 3.2386 0.3424 N 0 0 0 0 0 0 1.4106 1.9297 0.2315 C 0 0 0 0 0 0 0.2093 1.5617 -0.4116 C 0 0 0 0 0 0 -0.1501 0.2046 -0.5309 C 0 0 0 0 0 0 0.6858 -0.7988 -0.0005 C 0 0 0 0 0 0 1.8810 -0.4369 0.6525 C 0 0 0 0 0 0 2.2393 0.9202 0.7711 C 0 0 0 0 0 0 0.3154 -2.2000 -0.1240 C 0 0 0 0 0 0 0.0203 -3.3141 -0.2221 N 0 0 0 0 0 0 6.2586 3.6289 -0.0962 N 0 0 0 0 0 0 4.3636 7.9282 2.9228 C 0 0 0 0 0 0 6.7405 9.6821 3.2798 C 0 0 0 0 0 0 8.2080 10.9669 0.8876 Cl 0 0 0 0 0 0 3.7372 8.5072 -2.1908 H 0 0 0 0 0 0 5.2841 9.0189 -2.8666 H 0 0 0 0 0 0 5.0582 7.3424 -2.3584 H 0 0 0 0 0 0 6.8966 10.0048 -1.4022 H 0 0 0 0 0 0 0.9111 3.8487 0.3217 H 0 0 0 0 0 0 -0.4449 2.3146 -0.8272 H 0 0 0 0 0 0 -1.0697 -0.0638 -1.0315 H 0 0 0 0 0 0 2.5278 -1.1978 1.0658 H 0 0 0 0 0 0 3.1569 1.1770 1.2805 H 0 0 0 0 0 0 6.3394 2.6415 0.0791 H 0 0 0 0 0 0 7.0595 4.2234 0.0392 H 0 0 0 0 0 0 4.9182 7.0893 3.3437 H 0 0 0 0 0 0 4.2390 8.6873 3.6950 H 0 0 0 0 0 0 3.3636 7.5779 2.6682 H 0 0 0 0 0 0 6.2211 10.5578 3.6688 H 0 0 0 0 0 0 6.5980 8.8566 3.9758 H 0 0 0 0 0 0 7.8092 9.8934 3.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 3 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03605767 > -185.236 > 9.67206e-05 > 1 > ZINC03605767-4134 $$$$ ZINC03605881 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5429 -1.1831 3.3732 C 0 0 0 0 0 0 3.3379 -0.6230 2.3388 O 0 0 0 0 0 0 4.5656 -0.0928 2.6698 C 0 0 0 0 0 0 5.1593 -0.2267 3.9502 C 0 0 0 0 0 0 6.4211 0.3392 4.2152 C 0 0 0 0 0 0 7.1038 1.0429 3.2082 C 0 0 0 0 0 0 6.5257 1.1795 1.9341 C 0 0 0 0 0 0 5.2602 0.6151 1.6617 C 0 0 0 0 0 0 4.6377 0.7810 0.2806 C 0 0 0 0 0 0 3.3972 1.6615 0.2756 C 0 0 0 0 0 0 3.5469 2.8940 0.7565 N 0 0 0 0 0 0 2.4183 3.5661 0.7389 C 0 0 0 0 0 0 1.2396 3.1917 0.2907 N 0 0 0 0 0 0 1.2651 1.9525 -0.1772 C 0 0 0 0 0 0 2.2900 1.1265 -0.2346 N 0 0 0 0 0 0 0.1045 1.4094 -0.6774 N 0 0 0 0 0 0 -1.1868 1.7910 -0.7212 C 0 0 0 0 0 0 -1.5670 3.1260 -0.9864 C 0 0 0 0 0 0 -2.9285 3.4829 -1.0432 C 0 0 0 0 0 0 -3.9248 2.5065 -0.8429 C 0 0 0 0 0 0 -3.5514 1.1712 -0.5889 C 0 0 0 0 0 0 -2.1892 0.8156 -0.5323 C 0 0 0 0 0 0 -5.3310 2.8741 -0.9005 C 0 0 0 0 0 0 -6.4494 3.1658 -0.9465 N 0 0 0 0 0 0 2.4880 4.8272 1.2379 N 0 0 0 0 0 0 8.8079 1.8071 3.5676 Br 0 0 0 0 0 0 1.5769 -1.4771 2.9628 H 0 0 0 0 0 0 3.0077 -2.0757 3.7936 H 0 0 0 0 0 0 2.3563 -0.4612 4.1695 H 0 0 0 0 0 0 4.6684 -0.7613 4.7485 H 0 0 0 0 0 0 6.8680 0.2353 5.1927 H 0 0 0 0 0 0 7.0566 1.7303 1.1717 H 0 0 0 0 0 0 4.3922 -0.2082 -0.1082 H 0 0 0 0 0 0 5.3638 1.2087 -0.4104 H 0 0 0 0 0 0 0.2593 0.4396 -0.8942 H 0 0 0 0 0 0 -0.8180 3.8878 -1.1481 H 0 0 0 0 0 0 -3.2031 4.5090 -1.2418 H 0 0 0 0 0 0 -4.3088 0.4156 -0.4362 H 0 0 0 0 0 0 -1.9243 -0.2130 -0.3342 H 0 0 0 0 0 0 1.7153 5.4419 1.0473 H 0 0 0 0 0 0 3.4048 5.2134 1.3856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 3 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03605881 > -193.782 > 0.000142964 > 1 > ZINC03605881-4135 $$$$ ZINC03606916 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7178 2.1500 0.4977 C 0 0 0 0 0 0 2.6641 1.2428 0.2117 O 0 0 0 0 0 0 1.3653 1.7055 0.2568 C 0 0 0 0 0 0 1.0152 3.0355 0.5974 C 0 0 0 0 0 0 -0.3340 3.4374 0.6245 C 0 0 0 0 0 0 -1.3620 2.5276 0.3042 C 0 0 0 0 0 0 -1.0157 1.1955 -0.0248 C 0 0 0 0 0 0 0.3331 0.7915 -0.0508 C 0 0 0 0 0 0 0.7116 -0.8442 -0.4582 Cl 0 0 0 0 0 0 -2.7012 3.0044 0.3711 N 0 0 0 0 0 0 -3.8082 2.4987 -0.1995 C 0 0 0 0 0 0 -3.8316 1.5026 -0.9166 O 0 0 0 0 0 0 -5.1112 3.2469 0.0690 C 0 0 0 0 0 0 -5.9234 3.4591 -1.2221 C 0 0 0 0 0 0 -7.2291 4.1725 -0.9566 C 0 0 0 0 0 0 -8.2449 3.2951 -0.5750 N 0 0 0 0 0 0 -8.0686 2.3059 -0.5255 H 0 0 0 0 0 0 -9.4807 3.7106 -0.2632 C 0 0 0 0 0 0 -10.3685 2.9317 0.0774 O 0 0 0 0 0 0 -9.7019 5.1943 -0.3550 C 0 0 0 0 0 0 -10.9547 5.7719 -0.0604 C 0 0 0 0 0 0 -11.1251 7.1666 -0.1581 C 0 0 0 0 0 0 -10.0449 7.9815 -0.5495 C 0 0 0 0 0 0 -8.7930 7.4061 -0.8438 C 0 0 0 0 0 0 -8.6106 6.0112 -0.7494 C 0 0 0 0 0 0 -7.3508 5.4614 -1.0468 N 0 0 0 0 0 0 3.6481 2.5343 1.5162 H 0 0 0 0 0 0 4.6720 1.6310 0.4070 H 0 0 0 0 0 0 3.7289 2.9838 -0.2055 H 0 0 0 0 0 0 1.7661 3.7698 0.8440 H 0 0 0 0 0 0 -0.5675 4.4589 0.8878 H 0 0 0 0 0 0 -1.7677 0.4563 -0.2552 H 0 0 0 0 0 0 -2.8306 3.8684 0.8725 H 0 0 0 0 0 0 -5.6871 2.6636 0.7886 H 0 0 0 0 0 0 -4.9045 4.2101 0.5381 H 0 0 0 0 0 0 -5.3431 4.0385 -1.9422 H 0 0 0 0 0 0 -6.1255 2.5016 -1.7059 H 0 0 0 0 0 0 -11.7826 5.1444 0.2390 H 0 0 0 0 0 0 -12.0845 7.6102 0.0664 H 0 0 0 0 0 0 -10.1763 9.0511 -0.6254 H 0 0 0 0 0 0 -7.9709 8.0397 -1.1442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03606916 > -20.8769 > 0.000136885 > 1 > ZINC03606916-4136 $$$$ ZINC03606916 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5170 1.5225 1.2400 C 0 0 0 0 0 0 2.6065 1.1165 0.2296 O 0 0 0 0 0 0 1.3402 1.6640 0.2246 C 0 0 0 0 0 0 0.8837 2.5991 1.1862 C 0 0 0 0 0 0 -0.4244 3.1155 1.1195 C 0 0 0 0 0 0 -1.3025 2.7198 0.0901 C 0 0 0 0 0 0 -0.8529 1.7771 -0.8648 C 0 0 0 0 0 0 0.4548 1.2585 -0.7987 C 0 0 0 0 0 0 0.9638 0.1099 -1.9848 Cl 0 0 0 0 0 0 -2.6133 3.2739 0.1019 N 0 0 0 0 0 0 -3.5146 3.3449 -0.8934 C 0 0 0 0 0 0 -3.3203 2.9391 -2.0364 O 0 0 0 0 0 0 -4.8432 4.0029 -0.5398 C 0 0 0 0 0 0 -6.0148 3.4116 -1.3356 C 0 0 0 0 0 0 -7.3235 4.0250 -0.8989 C 0 0 0 0 0 0 -7.9197 3.4660 0.1455 N 0 0 0 0 0 0 -10.5531 3.7634 1.7491 H 0 0 0 0 0 0 -9.0525 4.0304 0.5807 C 0 0 0 0 0 0 -9.6781 3.4387 1.6370 O 0 0 0 0 0 0 -9.5825 5.1860 -0.0241 C 0 0 0 0 0 0 -10.7699 5.8188 0.4128 C 0 0 0 0 0 0 -11.2294 6.9747 -0.2476 C 0 0 0 0 0 0 -10.5063 7.4974 -1.3356 C 0 0 0 0 0 0 -9.3229 6.8635 -1.7591 C 0 0 0 0 0 0 -8.8459 5.7067 -1.1153 C 0 0 0 0 0 0 -7.7131 5.1222 -1.5330 N 0 0 0 0 0 0 3.1510 1.2635 2.2344 H 0 0 0 0 0 0 4.4665 1.0073 1.0948 H 0 0 0 0 0 0 3.7138 2.5944 1.1928 H 0 0 0 0 0 0 1.5197 2.9373 1.9891 H 0 0 0 0 0 0 -0.7423 3.8272 1.8676 H 0 0 0 0 0 0 -1.4949 1.4259 -1.6581 H 0 0 0 0 0 0 -2.8947 3.7120 0.9642 H 0 0 0 0 0 0 -5.0412 3.8822 0.5258 H 0 0 0 0 0 0 -4.7711 5.0733 -0.7338 H 0 0 0 0 0 0 -5.8771 3.5829 -2.4046 H 0 0 0 0 0 0 -6.0621 2.3299 -1.2010 H 0 0 0 0 0 0 -11.3343 5.4405 1.2506 H 0 0 0 0 0 0 -12.1369 7.4650 0.0805 H 0 0 0 0 0 0 -10.8565 8.3844 -1.8441 H 0 0 0 0 0 0 -8.7594 7.2563 -2.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03606916 > -110.741 > 0.000227544 > 1 > ZINC03606916-4137 $$$$ ZINC03608437 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.7487 -3.7985 1.5036 C 0 0 0 0 0 0 0.9348 -4.7912 0.9264 C 0 0 0 0 0 0 0.1818 -4.4984 -0.2267 C 0 0 0 0 0 0 0.2406 -3.2165 -0.8079 C 0 0 0 0 0 0 1.0628 -2.2167 -0.2335 C 0 0 0 0 0 0 1.8112 -2.5157 0.9257 C 0 0 0 0 0 0 1.1473 -0.8225 -0.8334 C 0 0 0 0 0 0 -0.0506 -0.0454 -0.5596 N 0 0 0 0 0 0 -0.1739 1.2577 -0.8240 C 0 0 0 0 0 0 0.7460 1.9449 -1.2609 O 0 0 0 0 0 0 -1.5059 1.8623 -0.4843 C 0 0 0 0 0 0 -2.7050 1.1281 -0.6555 C 0 0 0 0 0 0 -3.9488 1.7171 -0.3486 C 0 0 0 0 0 0 -3.9970 3.0443 0.1195 C 0 0 0 0 0 0 -2.8129 3.7875 0.2845 C 0 0 0 0 0 0 -1.5705 3.1974 -0.0247 C 0 0 0 0 0 0 -5.5789 3.7959 0.4982 S 0 0 0 0 0 0 -6.5561 2.7248 0.7438 O 0 0 0 0 0 0 -5.3662 4.8661 1.4839 O 0 0 0 0 0 0 -6.0015 4.5445 -1.0040 N 0 0 0 0 0 0 -5.3943 5.8369 -1.3669 C 0 0 0 0 0 0 -6.4653 6.9340 -1.4701 C 0 0 0 0 0 0 -7.1973 6.9625 -2.8192 C 0 0 0 0 0 0 -7.9519 5.6672 -3.1505 C 0 0 0 0 0 0 -7.0204 4.4593 -3.3426 C 0 0 0 0 0 0 -6.6678 3.7238 -2.0349 C 0 0 0 0 0 0 -0.7133 -2.8929 -2.2121 Cl 0 0 0 0 0 0 2.3257 -4.0210 2.3903 H 0 0 0 0 0 0 0.8859 -5.7761 1.3683 H 0 0 0 0 0 0 -0.4458 -5.2589 -0.6680 H 0 0 0 0 0 0 2.4378 -1.7605 1.3785 H 0 0 0 0 0 0 1.2966 -0.8951 -1.9121 H 0 0 0 0 0 0 2.0219 -0.3012 -0.4392 H 0 0 0 0 0 0 -0.8408 -0.5248 -0.1598 H 0 0 0 0 0 0 -2.6835 0.1157 -1.0337 H 0 0 0 0 0 0 -4.8684 1.1634 -0.4730 H 0 0 0 0 0 0 -2.8665 4.8045 0.6453 H 0 0 0 0 0 0 -0.6604 3.7700 0.0935 H 0 0 0 0 0 0 -4.6871 6.1243 -0.5883 H 0 0 0 0 0 0 -4.8024 5.7476 -2.2777 H 0 0 0 0 0 0 -5.9837 7.9020 -1.3273 H 0 0 0 0 0 0 -7.1790 6.8367 -0.6502 H 0 0 0 0 0 0 -6.4872 7.1873 -3.6159 H 0 0 0 0 0 0 -7.9074 7.7904 -2.8115 H 0 0 0 0 0 0 -8.5069 5.8282 -4.0755 H 0 0 0 0 0 0 -8.6996 5.4532 -2.3853 H 0 0 0 0 0 0 -6.1225 4.7438 -3.8917 H 0 0 0 0 0 0 -7.5294 3.7413 -3.9869 H 0 0 0 0 0 0 -6.0273 2.8719 -2.2648 H 0 0 0 0 0 0 -7.5770 3.3051 -1.5999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03608437 > -0.146097 > 9.74368e-05 > 1 > ZINC03608437-4138 $$$$ ZINC03610713 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.0283 0.9117 -0.9912 C 0 0 0 0 0 0 -2.9773 0.6907 0.1220 C 0 0 1 0 0 0 -3.5787 0.5823 1.5348 C 0 0 0 0 0 0 -4.3270 1.4087 2.0579 O 0 0 0 0 0 0 -3.2388 -0.5916 2.0686 N 0 0 0 0 0 0 -2.6525 -1.3763 1.1629 C 0 0 0 0 0 0 -2.3179 -2.5477 1.3119 O 0 0 0 0 0 0 -2.5513 -0.6988 0.0203 N 0 0 0 0 0 0 -3.6807 -1.0542 3.3856 C 0 0 0 0 0 0 -2.6393 -0.7182 4.4565 C 0 0 0 0 0 0 -1.4994 -0.3954 4.1256 O 0 0 0 0 0 0 -3.0662 -0.8143 5.7249 N 0 0 0 0 0 0 -2.3861 -0.5779 6.9507 C 0 0 0 0 0 0 -1.0424 -0.1402 7.0532 C 0 0 0 0 0 0 -0.4598 0.0670 8.3166 C 0 0 0 0 0 0 -1.2110 -0.1592 9.4827 C 0 0 0 0 0 0 -2.5466 -0.5924 9.3893 C 0 0 0 0 0 0 -3.1450 -0.8047 8.1221 C 0 0 0 0 0 0 -4.4485 -1.2280 7.9492 O 0 0 0 0 0 0 -5.2408 -1.4552 9.1064 C 0 0 0 0 0 0 1.1761 0.5992 8.4400 Cl 0 0 0 0 0 0 -1.7828 1.6889 0.0617 C 0 0 0 0 0 0 -0.4787 1.1687 -0.1702 C 0 0 0 0 0 0 0.6504 1.9969 -0.2577 C 0 0 0 0 0 0 0.5113 3.3825 -0.1214 C 0 0 0 0 0 0 -0.7580 3.9405 0.1077 C 0 0 0 0 0 0 -1.9150 3.1119 0.2053 C 0 0 0 0 0 0 -3.1528 3.7634 0.4476 C 0 0 0 0 0 0 -3.2414 5.1617 0.5805 C 0 0 0 0 0 0 -2.0895 5.9556 0.4749 C 0 0 0 0 0 0 -0.8490 5.3421 0.2397 C 0 0 0 0 0 0 -3.5889 0.7420 -1.9742 H 0 0 0 0 0 0 -4.8686 0.2243 -0.8854 H 0 0 0 0 0 0 -4.4482 1.9131 -1.0106 H 0 0 0 0 0 0 -2.1381 -1.0915 -0.8085 H 0 0 0 0 0 0 -4.6372 -0.5997 3.6492 H 0 0 0 0 0 0 -3.8417 -2.1334 3.3816 H 0 0 0 0 0 0 -4.0262 -1.0977 5.8532 H 0 0 0 0 0 0 -0.4333 0.0466 6.1828 H 0 0 0 0 0 0 -0.7589 0.0015 10.4505 H 0 0 0 0 0 0 -3.0891 -0.7540 10.3076 H 0 0 0 0 0 0 -4.8172 -2.2420 9.7320 H 0 0 0 0 0 0 -5.3555 -0.5450 9.6967 H 0 0 0 0 0 0 -6.2369 -1.7775 8.8031 H 0 0 0 0 0 0 -0.2963 0.1116 -0.2837 H 0 0 0 0 0 0 1.6266 1.5665 -0.4284 H 0 0 0 0 0 0 1.3852 4.0140 -0.1896 H 0 0 0 0 0 0 -4.0764 3.2262 0.5548 H 0 0 0 0 0 0 -4.1994 5.6235 0.7706 H 0 0 0 0 0 0 -2.1554 7.0288 0.5794 H 0 0 0 0 0 0 0.0369 5.9557 0.1641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03610713 > 2_R_8_3_22_1 > -27.5878 > 7.16014e-05 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC03610713-4139 $$$$ ZINC03611129 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0779 5.0960 2.6952 C 0 0 0 0 0 0 -3.2032 4.3867 2.2319 C 0 0 0 0 0 0 -3.8978 4.8076 1.0792 C 0 0 0 0 0 0 -3.4434 5.9610 0.3906 C 0 0 0 0 0 0 -2.3183 6.6704 0.8532 C 0 0 0 0 0 0 -1.6350 6.2395 2.0045 C 0 0 0 0 0 0 -1.8933 7.7697 0.1880 F 0 0 0 0 0 0 -4.9868 4.0540 0.6985 O 0 0 0 0 0 0 -5.7161 4.4627 -0.4600 C 0 0 0 0 0 0 -6.8821 3.5012 -0.7038 C 0 0 0 0 0 0 -7.5895 3.6514 -1.6974 O 0 0 0 0 0 0 -7.0400 2.5273 0.2089 N 0 0 0 0 0 0 -8.0037 1.4860 0.2744 C 0 0 0 0 0 0 -7.7127 0.3894 1.1162 C 0 0 0 0 0 0 -8.6264 -0.6758 1.2442 C 0 0 0 0 0 0 -9.8437 -0.6406 0.5375 C 0 0 0 0 0 0 -10.1505 0.4498 -0.2977 C 0 0 0 0 0 0 -9.2353 1.5137 -0.4268 C 0 0 0 0 0 0 -11.0039 -1.9982 0.6853 S 0 0 0 0 0 0 -10.6723 -2.7171 1.9259 O 0 0 0 0 0 0 -12.3506 -1.4316 0.5110 O 0 0 0 0 0 0 -10.6003 -2.9357 -0.6386 N 0 0 0 0 0 0 -11.2552 -4.0119 -0.9285 C 0 0 0 0 0 0 -12.4637 -4.5093 -0.0949 C 0 0 0 0 0 0 -13.1312 -5.8681 -0.4054 C 0 0 0 0 0 0 -13.5238 -6.0618 -1.8766 C 0 0 0 0 0 0 -12.3744 -6.6177 -2.7278 C 0 0 0 0 0 0 -10.9837 -6.1752 -2.2517 C 0 0 0 0 0 0 -10.8903 -4.7388 -2.0563 N 0 0 0 0 0 0 -1.5548 4.7632 3.5800 H 0 0 0 0 0 0 -3.5372 3.5099 2.7678 H 0 0 0 0 0 0 -3.9351 6.3287 -0.4965 H 0 0 0 0 0 0 -0.7729 6.7891 2.3533 H 0 0 0 0 0 0 -6.1190 5.4681 -0.3286 H 0 0 0 0 0 0 -5.0735 4.4583 -1.3418 H 0 0 0 0 0 0 -6.3214 2.5348 0.9189 H 0 0 0 0 0 0 -6.7836 0.3502 1.6662 H 0 0 0 0 0 0 -8.4032 -1.5196 1.8809 H 0 0 0 0 0 0 -11.0894 0.4641 -0.8321 H 0 0 0 0 0 0 -9.5050 2.3428 -1.0641 H 0 0 0 0 0 0 -12.1775 -4.5358 0.9564 H 0 0 0 0 0 0 -13.2420 -3.7492 -0.1702 H 0 0 0 0 0 0 -12.5155 -6.6954 -0.0520 H 0 0 0 0 0 0 -14.0385 -5.9231 0.1972 H 0 0 0 0 0 0 -14.3741 -6.7412 -1.9483 H 0 0 0 0 0 0 -13.8685 -5.1114 -2.2870 H 0 0 0 0 0 0 -12.4090 -7.7079 -2.7125 H 0 0 0 0 0 0 -12.5272 -6.3286 -3.7684 H 0 0 0 0 0 0 -10.7067 -6.6826 -1.3267 H 0 0 0 0 0 0 -10.2368 -6.4766 -2.9870 H 0 0 0 0 0 0 -10.1890 -4.3213 -2.6493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03611129 > 27.0228 > 5.9462e-05 > 1 > ZINC03611129-4140 $$$$ ZINC03613196 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.9536 -0.2663 -2.3583 C 0 0 0 0 0 0 -0.3535 0.1477 -1.0042 C 0 0 0 0 0 0 0.9086 -0.6706 -0.6843 C 0 0 0 0 0 0 -0.0364 1.6493 -0.9940 C 0 0 0 0 0 0 0.7812 2.0971 -1.7954 O 0 0 0 0 0 0 -0.7054 2.3884 -0.0924 N 0 0 0 0 0 0 -0.6308 3.7854 0.1606 C 0 0 0 0 0 0 0.4598 4.5973 -0.2334 C 0 0 0 0 0 0 0.4704 5.9730 0.0663 C 0 0 0 0 0 0 -0.6087 6.5633 0.7638 C 0 0 0 0 0 0 -1.6803 5.7472 1.1834 C 0 0 0 0 0 0 -1.6920 4.3713 0.8825 C 0 0 0 0 0 0 -0.6035 8.0245 1.1059 C 0 0 0 0 0 0 -1.1254 8.4465 2.1347 O 0 0 0 0 0 0 -0.0518 8.8266 0.1891 N 0 0 0 0 0 0 0.0013 10.2232 0.3970 N 0 0 0 0 0 0 1.1071 11.0022 0.4218 C 0 0 0 0 0 0 0.9339 12.6473 0.5865 S 0 0 0 0 0 0 2.2313 10.2436 0.3073 N 0 0 0 0 0 0 3.5377 10.5573 0.2369 C 0 0 0 0 0 0 4.0323 11.6828 0.2252 O 0 0 0 0 0 0 4.4036 9.3636 0.1503 C 0 0 0 0 0 0 5.7653 9.2509 0.0818 C 0 0 0 0 0 0 6.0579 7.8597 0.0124 C 0 0 0 0 0 0 4.8524 7.2182 0.0425 C 0 0 0 0 0 0 3.8325 8.1179 0.1245 O 0 0 0 0 0 0 -1.2369 -1.3188 -2.3589 H 0 0 0 0 0 0 -1.8460 0.3159 -2.5914 H 0 0 0 0 0 0 -0.2413 -0.1142 -3.1709 H 0 0 0 0 0 0 -1.0935 -0.0611 -0.2305 H 0 0 0 0 0 0 1.3400 -0.3759 0.2732 H 0 0 0 0 0 0 0.6849 -1.7361 -0.6312 H 0 0 0 0 0 0 1.6762 -0.5306 -1.4472 H 0 0 0 0 0 0 -1.3892 1.8837 0.4473 H 0 0 0 0 0 0 1.3084 4.1827 -0.7571 H 0 0 0 0 0 0 1.3266 6.5587 -0.2344 H 0 0 0 0 0 0 -2.4999 6.1804 1.7407 H 0 0 0 0 0 0 -2.5292 3.7730 1.2119 H 0 0 0 0 0 0 0.2495 8.5426 -0.7311 H 0 0 0 0 0 0 -0.9122 10.6037 0.6164 H 0 0 0 0 0 0 2.0883 9.2490 0.3036 H 0 0 0 0 0 0 6.4585 10.0807 0.0832 H 0 0 0 0 0 0 7.0287 7.3884 -0.0509 H 0 0 0 0 0 0 4.5579 6.1778 0.0154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03613196 > -13.1914 > 0.000116904 > 1 > ZINC03613196-4141 $$$$ ZINC03617957 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.0109 5.9089 3.3570 C 0 0 0 0 0 0 -7.2438 5.4761 2.2433 O 0 0 0 0 0 0 -7.8781 5.3160 1.0284 C 0 0 0 0 0 0 -9.2902 5.2564 0.9046 C 0 0 0 0 0 0 -9.8964 5.0542 -0.3492 C 0 0 0 0 0 0 -9.1034 4.9072 -1.4997 C 0 0 0 0 0 0 -7.7022 4.9624 -1.3922 C 0 0 0 0 0 0 -7.0816 5.1637 -0.1373 C 0 0 0 0 0 0 -5.5820 5.2369 -0.0717 C 0 0 0 0 0 0 -5.0127 6.1999 0.4366 O 0 0 0 0 0 0 -4.9759 4.1595 -0.5929 N 0 0 0 0 0 0 -3.5920 3.9014 -0.7376 C 0 0 0 0 0 0 -2.6455 4.8474 -0.6794 N 0 0 0 0 0 0 -1.3754 4.3250 -0.8870 N 0 0 0 0 0 0 -1.4049 3.0074 -1.1012 C 0 0 0 0 0 0 -3.0041 2.2813 -1.0862 S 0 0 0 0 0 0 -0.2796 2.2357 -1.3347 N 0 0 0 0 0 0 1.1359 2.5496 -1.3642 C 0 0 1 0 0 0 1.2573 3.4319 -1.9954 H 0 0 0 0 0 0 1.6321 2.9096 0.0476 C 0 0 0 0 0 0 3.1578 2.9989 0.1042 C 0 0 0 0 0 0 3.7923 1.6496 -0.2495 C 0 0 0 0 0 0 3.2071 1.0257 -1.5072 C 0 0 0 0 0 0 1.9539 1.4414 -2.0283 C 0 0 0 0 0 0 1.4688 0.8415 -3.2130 C 0 0 0 0 0 0 2.2008 -0.1733 -3.8574 C 0 0 0 0 0 0 3.4327 -0.5947 -3.3262 C 0 0 0 0 0 0 3.9340 0.0055 -2.1565 C 0 0 0 0 0 0 -8.5655 6.8211 3.1320 H 0 0 0 0 0 0 -8.7038 5.1344 3.6877 H 0 0 0 0 0 0 -7.3415 6.1278 4.1888 H 0 0 0 0 0 0 -9.9353 5.3559 1.7637 H 0 0 0 0 0 0 -10.9734 5.0142 -0.4268 H 0 0 0 0 0 0 -9.5699 4.7618 -2.4638 H 0 0 0 0 0 0 -7.1023 4.8723 -2.2867 H 0 0 0 0 0 0 -5.5976 3.4217 -0.8743 H 0 0 0 0 0 0 -0.4539 1.2520 -1.4682 H 0 0 0 0 0 0 1.1860 3.8500 0.3741 H 0 0 0 0 0 0 1.3056 2.1502 0.7594 H 0 0 0 0 0 0 3.4957 3.7584 -0.6021 H 0 0 0 0 0 0 3.4878 3.3223 1.0917 H 0 0 0 0 0 0 4.8702 1.7690 -0.3664 H 0 0 0 0 0 0 3.6430 0.9471 0.5714 H 0 0 0 0 0 0 0.5327 1.1691 -3.6413 H 0 0 0 0 0 0 1.8201 -0.6238 -4.7625 H 0 0 0 0 0 0 3.9974 -1.3725 -3.8194 H 0 0 0 0 0 0 4.8848 -0.3193 -1.7592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03617957 > 18_S_17_24_20_19 > -0.269601 > 0.000118126 > 1 > 18_S_17_24_20_19 > 18_S_17_24_20_19 > ZINC03617957-4142 $$$$ ZINC03618074 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0083 -11.0581 -3.7183 C 0 0 0 0 0 0 2.4429 -10.1616 -2.7910 C 0 0 0 0 0 0 2.2459 -8.8073 -3.1234 C 0 0 0 0 0 0 2.6322 -8.3585 -4.4107 C 0 0 0 0 0 0 3.1961 -9.2548 -5.3409 C 0 0 0 0 0 0 3.3768 -10.6169 -5.0066 C 0 0 0 0 0 0 3.9907 -11.5837 -5.9784 C 0 0 0 0 0 0 4.6850 -12.5246 -5.5949 O 0 0 0 0 0 0 3.6771 -11.3908 -7.2666 N 0 0 0 0 0 0 4.1751 -12.2376 -8.2561 N 0 0 0 0 0 0 1.6871 -8.0036 -2.1540 O 0 0 0 0 0 0 1.5111 -6.6238 -2.4394 C 0 0 0 0 0 0 0.8848 -5.9551 -1.2077 C 0 0 0 0 0 0 0.5631 -4.4581 -1.3966 C 0 0 0 0 0 0 -0.2925 -3.9239 -0.2334 C 0 0 0 0 0 0 -0.6014 -2.4246 -0.3874 C 0 0 0 0 0 0 0.6256 -1.6381 -0.5474 N 0 0 0 0 0 0 1.4630 -2.0960 -1.6580 C 0 0 0 0 0 0 1.8265 -3.5831 -1.5174 C 0 0 0 0 0 0 0.8364 -0.4731 0.1096 C 0 0 0 0 0 0 2.1413 0.0118 0.3500 C 0 0 0 0 0 0 2.2741 1.2338 1.0356 C 0 0 0 0 0 0 1.0973 1.8928 1.4373 C 0 0 0 0 0 0 -0.1277 1.3797 1.1823 N 0 0 0 0 0 0 -0.2533 0.2163 0.5311 N 0 0 0 0 0 0 1.2202 3.3918 2.2793 Cl 0 0 0 0 0 0 3.1595 -12.0918 -3.4391 H 0 0 0 0 0 0 2.1606 -10.5147 -1.8098 H 0 0 0 0 0 0 2.5115 -7.3281 -4.7077 H 0 0 0 0 0 0 3.5005 -8.8797 -6.3070 H 0 0 0 0 0 0 3.0644 -10.6342 -7.5315 H 0 0 0 0 0 0 5.0506 -12.6330 -7.9102 H 0 0 0 0 0 0 3.5311 -13.0173 -8.3773 H 0 0 0 0 0 0 0.8549 -6.4979 -3.3020 H 0 0 0 0 0 0 2.4751 -6.1689 -2.6693 H 0 0 0 0 0 0 1.5406 -6.0902 -0.3467 H 0 0 0 0 0 0 -0.0359 -6.4891 -0.9690 H 0 0 0 0 0 0 -0.0202 -4.3482 -2.3122 H 0 0 0 0 0 0 0.2259 -4.0869 0.7128 H 0 0 0 0 0 0 -1.2289 -4.4795 -0.1681 H 0 0 0 0 0 0 -1.1693 -2.0973 0.4850 H 0 0 0 0 0 0 -1.2438 -2.2560 -1.2527 H 0 0 0 0 0 0 0.9077 -1.9431 -2.5846 H 0 0 0 0 0 0 2.3706 -1.5027 -1.7612 H 0 0 0 0 0 0 2.4619 -3.7213 -0.6412 H 0 0 0 0 0 0 2.4205 -3.8835 -2.3803 H 0 0 0 0 0 0 3.0175 -0.5367 0.0442 H 0 0 0 0 0 0 3.2436 1.6532 1.2537 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 M END > ZINC03618074 > 29.6196 > 0.000116632 > 1 > ZINC03618074-4143 $$$$ ZINC03618576 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1563 -0.7587 -0.0337 C 0 0 0 0 0 0 3.1783 -1.7688 -0.0302 C 0 0 0 0 0 0 1.8156 -1.4212 -0.0230 C 0 0 0 0 0 0 1.4391 -0.0651 -0.0194 C 0 0 0 0 0 0 2.4115 0.9858 -0.0228 C 0 0 0 0 0 0 3.7699 0.5958 -0.0300 C 0 0 0 0 0 0 1.8016 2.2933 -0.0180 C 0 0 0 0 0 0 0.4298 2.2285 -0.0114 C 0 0 0 0 0 0 -0.1903 0.5925 -0.0103 S 0 0 0 0 0 0 -0.5344 3.3541 -0.0049 C 0 0 0 0 0 0 -0.1047 4.5048 0.0005 O 0 0 0 0 0 0 -1.8328 3.0172 -0.0061 N 0 0 0 0 0 0 -2.9807 3.8458 -0.0011 C 0 0 0 0 0 0 -2.9435 5.1846 0.0011 N 0 0 0 0 0 0 -4.2166 5.7403 0.0055 N 0 0 0 0 0 0 -5.1708 4.8062 0.0077 C 0 0 0 0 0 0 -4.5945 3.1472 0.0018 S 0 0 0 0 0 0 -6.5289 5.0850 0.0143 N 0 0 0 0 0 0 -7.2586 6.3392 0.0481 C 0 0 0 0 0 0 -7.2459 6.9268 1.4743 C 0 0 0 0 0 0 -7.6523 8.4085 1.5157 C 0 0 0 0 0 0 -9.1613 8.6807 1.6458 C 0 0 0 0 0 0 -10.0925 7.7807 0.8151 C 0 0 0 0 0 0 -9.5561 7.3836 -0.5700 C 0 0 0 0 0 0 -8.6695 6.1271 -0.5299 C 0 0 0 0 0 0 5.2050 -1.0220 -0.0392 H 0 0 0 0 0 0 3.4750 -2.8090 -0.0331 H 0 0 0 0 0 0 1.0569 -2.1894 -0.0203 H 0 0 0 0 0 0 4.5303 1.3617 -0.0327 H 0 0 0 0 0 0 2.3516 3.2232 -0.0193 H 0 0 0 0 0 0 -2.0029 2.0259 -0.0104 H 0 0 0 0 0 0 -7.1171 4.2670 0.0153 H 0 0 0 0 0 0 -6.7196 7.0256 -0.6081 H 0 0 0 0 0 0 -7.8561 6.3342 2.1567 H 0 0 0 0 0 0 -6.2265 6.8670 1.8591 H 0 0 0 0 0 0 -7.2604 8.9145 0.6322 H 0 0 0 0 0 0 -7.1526 8.8869 2.3590 H 0 0 0 0 0 0 -9.3395 9.7229 1.3773 H 0 0 0 0 0 0 -9.4522 8.5984 2.6940 H 0 0 0 0 0 0 -11.0428 8.3024 0.6935 H 0 0 0 0 0 0 -10.3329 6.8811 1.3832 H 0 0 0 0 0 0 -9.0384 8.2168 -1.0472 H 0 0 0 0 0 0 -10.4115 7.1622 -1.2095 H 0 0 0 0 0 0 -8.5670 5.7590 -1.5520 H 0 0 0 0 0 0 -9.1877 5.3393 0.0183 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03618576 > -12.5989 > 0.000134811 > 1 > ZINC03618576-4144 $$$$ ZINC03618659 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.7321 9.5953 -0.5612 C 0 0 0 0 0 0 1.3971 8.2188 -0.6096 C 0 0 0 0 0 0 0.3814 7.2371 -0.4559 O 0 0 0 0 0 0 0.7408 5.9082 -0.3198 C 0 0 0 0 0 0 2.0573 5.4608 -0.5846 C 0 0 0 0 0 0 2.3957 4.1077 -0.4480 C 0 0 0 0 0 0 1.4260 3.1714 -0.0547 C 0 0 0 0 0 0 1.8025 1.8168 0.0601 C 0 0 0 0 0 0 0.8590 0.8469 0.4385 C 0 0 0 0 0 0 -0.4657 1.2330 0.6995 C 0 0 0 0 0 0 -0.8442 2.5841 0.5870 C 0 0 0 0 0 0 0.0934 3.5860 0.2155 C 0 0 0 0 0 0 -0.2533 4.9688 0.0872 C 0 0 0 0 0 0 -1.6494 5.4594 0.4038 C 0 0 0 0 0 0 -2.2161 5.1352 1.4465 O 0 0 0 0 0 0 -2.1816 6.2503 -0.5394 N 0 0 0 0 0 0 -3.4555 6.8606 -0.5783 C 0 0 0 0 0 0 -4.5130 6.4234 0.1187 N 0 0 0 0 0 0 -5.6476 7.1860 -0.1282 N 0 0 0 0 0 0 -5.4115 8.1614 -1.0088 C 0 0 0 0 0 0 -3.7701 8.2338 -1.6298 S 0 0 0 0 0 0 -6.3709 9.0626 -1.4296 N 0 0 0 0 0 0 -7.7682 9.2247 -1.0871 C 0 0 0 0 0 0 -8.3865 10.3701 -1.8244 C 0 0 0 0 0 0 -9.6460 10.9011 -1.8343 C 0 0 0 0 0 0 -9.6184 11.9923 -2.7469 C 0 0 0 0 0 0 -8.3419 12.0488 -3.2291 C 0 0 0 0 0 0 -7.5767 11.0675 -2.6779 O 0 0 0 0 0 0 0.2192 9.7468 0.3891 H 0 0 0 0 0 0 1.4704 10.3895 -0.6726 H 0 0 0 0 0 0 -0.0018 9.7052 -1.3597 H 0 0 0 0 0 0 2.1348 8.1383 0.1907 H 0 0 0 0 0 0 1.9086 8.0934 -1.5650 H 0 0 0 0 0 0 2.8370 6.1372 -0.8983 H 0 0 0 0 0 0 3.4077 3.7906 -0.6536 H 0 0 0 0 0 0 2.8190 1.5129 -0.1434 H 0 0 0 0 0 0 1.1498 -0.1898 0.5267 H 0 0 0 0 0 0 -1.1978 0.4931 0.9894 H 0 0 0 0 0 0 -1.8767 2.8189 0.7969 H 0 0 0 0 0 0 -1.5296 6.5249 -1.2559 H 0 0 0 0 0 0 -6.0712 9.7573 -2.0989 H 0 0 0 0 0 0 -8.3010 8.3010 -1.3167 H 0 0 0 0 0 0 -7.8552 9.3821 -0.0112 H 0 0 0 0 0 0 -10.4850 10.5456 -1.2538 H 0 0 0 0 0 0 -10.4300 12.6527 -3.0166 H 0 0 0 0 0 0 -7.8338 12.6913 -3.9341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03618659 > -3.6244 > 6.65255e-05 > 1 > ZINC03618659-4145 $$$$ ZINC03618763 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.5018 -2.8427 -0.0426 C 0 0 0 0 0 0 7.9922 -2.7222 -0.0693 C 0 0 0 0 0 0 7.1943 -3.6971 0.5622 C 0 0 0 0 0 0 5.7903 -3.5897 0.5310 C 0 0 0 0 0 0 5.1685 -2.5029 -0.1212 C 0 0 0 0 0 0 5.9743 -1.5379 -0.7712 C 0 0 0 0 0 0 7.3787 -1.6457 -0.7409 C 0 0 0 0 0 0 3.6695 -2.4102 -0.1490 C 0 0 0 0 0 0 2.9833 -3.4288 -0.1732 O 0 0 0 0 0 0 3.1986 -1.1590 -0.0401 N 0 0 0 0 0 0 1.8587 -0.7034 -0.0778 C 0 0 0 0 0 0 0.8228 -1.4564 -0.4700 N 0 0 0 0 0 0 -0.3745 -0.7526 -0.4343 N 0 0 0 0 0 0 -0.2025 0.5065 -0.0256 C 0 0 0 0 0 0 1.4543 0.9541 0.3488 S 0 0 0 0 0 0 -1.2326 1.4229 0.0985 N 0 0 0 0 0 0 -2.6527 1.2927 -0.1488 C 0 0 0 0 0 0 -3.3906 2.6059 0.1263 C 0 0 0 0 0 0 -4.8118 2.4659 -0.1240 N 0 0 0 0 0 0 -5.7606 3.4109 0.0111 C 0 0 0 0 0 0 -5.4506 4.7221 0.4368 C 0 0 0 0 0 0 -6.4693 5.6863 0.5673 C 0 0 0 0 0 0 -7.8040 5.3480 0.2736 C 0 0 0 0 0 0 -8.1179 4.0429 -0.1510 C 0 0 0 0 0 0 -7.0994 3.0786 -0.2815 C 0 0 0 0 0 0 9.8463 -3.4335 -0.8917 H 0 0 0 0 0 0 9.9735 -1.8610 -0.0924 H 0 0 0 0 0 0 9.8369 -3.3303 0.8734 H 0 0 0 0 0 0 7.6529 -4.5351 1.0677 H 0 0 0 0 0 0 5.1844 -4.3467 1.0104 H 0 0 0 0 0 0 5.5271 -0.7181 -1.3140 H 0 0 0 0 0 0 7.9835 -0.9047 -1.2442 H 0 0 0 0 0 0 3.9022 -0.4553 0.1001 H 0 0 0 0 0 0 -0.9498 2.3332 0.4251 H 0 0 0 0 0 0 -2.7990 0.9814 -1.1846 H 0 0 0 0 0 0 -3.0446 0.4939 0.4832 H 0 0 0 0 0 0 -3.2429 2.9108 1.1636 H 0 0 0 0 0 0 -2.9962 3.3999 -0.5101 H 0 0 0 0 0 0 -5.1155 1.5527 -0.4316 H 0 0 0 0 0 0 -4.4349 5.0044 0.6676 H 0 0 0 0 0 0 -6.2248 6.6864 0.8933 H 0 0 0 0 0 0 -8.5853 6.0878 0.3738 H 0 0 0 0 0 0 -9.1407 3.7795 -0.3772 H 0 0 0 0 0 0 -7.3588 2.0825 -0.6084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03618763 > -18.9794 > 7.09807e-05 > 1 > ZINC03618763-4146 $$$$ ZINC03618829 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3942 15.4595 -10.0169 C 0 0 0 0 0 0 -0.3560 14.0974 -9.3555 C 0 0 0 0 0 0 0.3244 13.0301 -9.9750 C 0 0 0 0 0 0 0.3536 11.7613 -9.3643 C 0 0 0 0 0 0 -0.2864 11.5472 -8.1243 C 0 0 0 0 0 0 -0.9855 12.6175 -7.5169 C 0 0 0 0 0 0 -1.0157 13.8865 -8.1280 C 0 0 0 0 0 0 -0.2494 10.1848 -7.4927 C 0 0 0 0 0 0 -0.2276 9.1751 -8.1919 O 0 0 0 0 0 0 -0.1381 10.2064 -6.1563 N 0 0 0 0 0 0 -0.1241 9.1231 -5.2449 C 0 0 0 0 0 0 -0.4698 7.8698 -5.5667 N 0 0 0 0 0 0 -0.3905 7.0123 -4.4765 N 0 0 0 0 0 0 0.0031 7.6458 -3.3695 C 0 0 0 0 0 0 0.3074 9.3656 -3.5573 S 0 0 0 0 0 0 0.1635 7.0250 -2.1418 N 0 0 0 0 0 0 -0.0281 5.6405 -1.7448 C 0 0 0 0 0 0 0.2846 5.4166 -0.2593 C 0 0 0 0 0 0 0.0823 3.9708 0.1495 C 0 0 0 0 0 0 1.1465 3.0500 0.0488 C 0 0 0 0 0 0 0.9572 1.7061 0.4254 C 0 0 0 0 0 0 -0.2964 1.2777 0.9032 C 0 0 0 0 0 0 -1.3613 2.1937 1.0031 C 0 0 0 0 0 0 -1.1730 3.5379 0.6267 C 0 0 0 0 0 0 -1.2488 15.5258 -10.6906 H 0 0 0 0 0 0 -0.4794 16.2529 -9.2738 H 0 0 0 0 0 0 0.5133 15.6368 -10.5949 H 0 0 0 0 0 0 0.8213 13.1757 -10.9236 H 0 0 0 0 0 0 0.8703 10.9447 -9.8503 H 0 0 0 0 0 0 -1.5201 12.4739 -6.5893 H 0 0 0 0 0 0 -1.5560 14.6951 -7.6566 H 0 0 0 0 0 0 -0.0379 11.1231 -5.7570 H 0 0 0 0 0 0 0.4729 7.6372 -1.4035 H 0 0 0 0 0 0 0.6085 5.0053 -2.3630 H 0 0 0 0 0 0 -1.0582 5.3515 -1.9599 H 0 0 0 0 0 0 -0.3509 6.0497 0.3613 H 0 0 0 0 0 0 1.3148 5.7020 -0.0418 H 0 0 0 0 0 0 2.1105 3.3692 -0.3208 H 0 0 0 0 0 0 1.7736 1.0030 0.3456 H 0 0 0 0 0 0 -0.4417 0.2464 1.1904 H 0 0 0 0 0 0 -2.3240 1.8647 1.3666 H 0 0 0 0 0 0 -1.9968 4.2330 0.7026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03618829 > -2.40657 > 0.000102226 > 1 > ZINC03618829-4147 $$$$ ZINC03618834 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1244 13.8306 -3.7391 C 0 0 0 0 0 0 0.6214 12.8150 -3.0945 C 0 0 0 0 0 0 0.2119 12.3132 -1.8394 C 0 0 0 0 0 0 -0.9478 12.8498 -1.2527 C 0 0 0 0 0 0 -1.6812 13.8448 -1.8879 C 0 0 0 0 0 0 -1.2894 14.3564 -3.1377 C 0 0 0 0 0 0 -2.8803 14.2502 -1.0771 C 0 0 0 0 0 0 -2.6834 13.5067 0.2657 C 0 0 0 0 0 0 -1.5630 12.4558 0.0633 C 0 0 1 0 0 0 -0.8145 12.5346 0.8541 H 0 0 0 0 0 0 -2.0854 11.1040 0.0366 N 0 0 0 0 0 0 -1.4500 9.8817 0.1722 C 0 0 0 0 0 0 -0.1974 9.7355 0.6122 N 0 0 0 0 0 0 0.1919 8.4030 0.6442 N 0 0 0 0 0 0 -0.7827 7.5866 0.2236 C 0 0 0 0 0 0 -2.2834 8.3868 -0.2231 S 0 0 0 0 0 0 -0.6652 6.1762 0.1779 N 0 0 0 0 0 0 0.4400 5.4216 0.2707 C 0 0 0 0 0 0 1.5927 5.8434 0.2671 O 0 0 0 0 0 0 0.1809 3.9425 0.2498 C 0 0 0 0 0 0 -0.9293 3.3845 0.9254 C 0 0 0 0 0 0 -1.1424 1.9931 0.9080 C 0 0 0 0 0 0 -0.2447 1.1504 0.2246 C 0 0 0 0 0 0 0.8813 1.6857 -0.4430 C 0 0 0 0 0 0 1.0843 3.0852 -0.4176 C 0 0 0 0 0 0 1.8264 0.7987 -1.1533 N 0 3 0 0 0 0 1.6234 -0.4110 -1.1150 O 0 0 0 0 0 0 2.7641 1.3118 -1.7549 O 0 5 0 0 0 0 0.2003 14.2063 -4.6985 H 0 0 0 0 0 0 1.5109 12.4200 -3.5634 H 0 0 0 0 0 0 0.7741 11.5374 -1.3390 H 0 0 0 0 0 0 -1.8624 15.1308 -3.6266 H 0 0 0 0 0 0 -2.9276 15.3319 -0.9478 H 0 0 0 0 0 0 -3.7857 13.9175 -1.5851 H 0 0 0 0 0 0 -3.6089 13.1039 0.6779 H 0 0 0 0 0 0 -2.3174 14.2345 0.9914 H 0 0 0 0 0 0 -2.9836 11.0439 -0.4140 H 0 0 0 0 0 0 -1.5217 5.6675 0.0461 H 0 0 0 0 0 0 -1.6145 4.0115 1.4782 H 0 0 0 0 0 0 -1.9896 1.5675 1.4272 H 0 0 0 0 0 0 -0.4169 0.0833 0.2205 H 0 0 0 0 0 0 1.9463 3.5098 -0.9153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03618834 > 9_R_11_4_8_10 > 3.51028 > 0.000114194 > 1 > 9_R_11_4_8_10 > 9_R_11_4_8_10 > ZINC03618834-4148 $$$$ ZINC03618861 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.2597 4.5856 2.1894 C 0 0 0 0 0 0 -0.6947 3.5743 1.9806 C 0 0 0 0 0 0 -0.3952 2.4903 1.1342 C 0 0 0 0 0 0 0.8617 2.3999 0.4932 C 0 0 0 0 0 0 1.8141 3.4334 0.6923 C 0 0 0 0 0 0 1.5083 4.5153 1.5448 C 0 0 0 0 0 0 3.1741 3.4041 0.0119 C 0 0 0 0 0 0 3.2254 2.4545 -1.1897 C 0 0 0 0 0 0 2.6269 1.0942 -0.8289 C 0 0 0 0 0 0 1.1455 1.2132 -0.4285 C 0 0 1 0 0 0 0.5679 1.3938 -1.3369 H 0 0 0 0 0 0 0.6754 -0.0368 0.1369 N 0 0 0 0 0 0 0.4595 -1.2895 -0.4110 C 0 0 0 0 0 0 0.6212 -1.5767 -1.7050 N 0 0 0 0 0 0 0.3380 -2.9076 -1.9828 N 0 0 0 0 0 0 -0.0236 -3.5825 -0.8841 C 0 0 0 0 0 0 -0.0751 -2.6287 0.5922 S 0 0 0 0 0 0 -0.3940 -4.9491 -0.8849 N 0 0 0 0 0 0 -0.2001 -5.8708 -1.8400 C 0 0 0 0 0 0 0.4847 -5.7184 -2.8473 O 0 0 0 0 0 0 -0.7922 -7.2155 -1.5297 C 0 0 0 0 0 0 -2.0508 -7.3320 -0.8952 C 0 0 0 0 0 0 -2.5953 -8.6029 -0.6307 C 0 0 0 0 0 0 -1.8919 -9.7638 -1.0056 C 0 0 0 0 0 0 -0.6399 -9.6699 -1.6566 C 0 0 0 0 0 0 -0.1040 -8.3872 -1.9170 C 0 0 0 0 0 0 0.0934 -10.8895 -2.0560 N 0 3 0 0 0 0 1.1959 -10.7597 -2.5775 O 0 0 0 0 0 0 -0.4323 -11.9770 -1.8388 O 0 5 0 0 0 0 0.0320 5.4196 2.8374 H 0 0 0 0 0 0 -1.6589 3.6330 2.4644 H 0 0 0 0 0 0 -1.1438 1.7296 0.9676 H 0 0 0 0 0 0 2.2330 5.3005 1.7051 H 0 0 0 0 0 0 3.9117 3.0973 0.7544 H 0 0 0 0 0 0 3.4485 4.4117 -0.3033 H 0 0 0 0 0 0 4.2528 2.3429 -1.5371 H 0 0 0 0 0 0 2.6604 2.8828 -2.0188 H 0 0 0 0 0 0 3.2012 0.6747 -0.0017 H 0 0 0 0 0 0 2.7360 0.3999 -1.6632 H 0 0 0 0 0 0 0.5242 0.0300 1.1313 H 0 0 0 0 0 0 -0.8536 -5.2812 -0.0553 H 0 0 0 0 0 0 -2.6187 -6.4531 -0.6242 H 0 0 0 0 0 0 -3.5588 -8.6906 -0.1484 H 0 0 0 0 0 0 -2.3212 -10.7342 -0.8000 H 0 0 0 0 0 0 0.8484 -8.2980 -2.4230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03618861 > 10_R_12_4_9_11 > -7.03349 > 0.000137169 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03618861-4149 $$$$ ZINC03618969 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1789 9.5089 -0.3892 C 0 0 0 0 0 0 1.7020 8.0765 -0.5068 C 0 0 0 0 0 0 0.5957 7.1946 -0.3744 O 0 0 0 0 0 0 0.8242 5.8328 -0.2912 C 0 0 0 0 0 0 2.0838 5.2679 -0.6040 C 0 0 0 0 0 0 2.2894 3.8841 -0.5208 C 0 0 0 0 0 0 1.2405 3.0343 -0.1342 C 0 0 0 0 0 0 1.4834 1.6460 -0.0738 C 0 0 0 0 0 0 0.4569 0.7608 0.2962 C 0 0 0 0 0 0 -0.8171 1.2658 0.6032 C 0 0 0 0 0 0 -1.0621 2.6506 0.5449 C 0 0 0 0 0 0 -0.0382 3.5680 0.1831 C 0 0 0 0 0 0 -0.2489 4.9818 0.1093 C 0 0 0 0 0 0 -1.5824 5.5954 0.4769 C 0 0 0 0 0 0 -2.1549 5.2931 1.5229 O 0 0 0 0 0 0 -2.0541 6.4680 -0.4256 N 0 0 0 0 0 0 -3.2645 7.1970 -0.4125 C 0 0 0 0 0 0 -4.3509 6.8228 0.2758 N 0 0 0 0 0 0 -5.4120 7.6992 0.0850 N 0 0 0 0 0 0 -5.0953 8.6954 -0.7467 C 0 0 0 0 0 0 -3.4600 8.6473 -1.3863 S 0 0 0 0 0 0 -5.9691 9.7074 -1.1129 N 0 0 0 0 0 0 -7.3454 9.9708 -0.7393 C 0 0 0 0 0 0 -8.3731 9.0393 -1.3910 C 0 0 0 0 0 0 -9.2798 10.2689 -1.5292 C 0 0 0 0 0 0 -8.0075 11.1258 -1.4994 C 0 0 0 0 0 0 1.9914 10.2297 -0.4817 H 0 0 0 0 0 0 0.4481 9.7253 -1.1686 H 0 0 0 0 0 0 0.6979 9.6697 0.5761 H 0 0 0 0 0 0 2.4399 7.8890 0.2753 H 0 0 0 0 0 0 2.1843 7.9418 -1.4760 H 0 0 0 0 0 0 2.9194 5.8751 -0.9150 H 0 0 0 0 0 0 3.2602 3.4765 -0.7624 H 0 0 0 0 0 0 2.4600 1.2510 -0.3127 H 0 0 0 0 0 0 0.6453 -0.3020 0.3428 H 0 0 0 0 0 0 -1.6124 0.5916 0.8870 H 0 0 0 0 0 0 -2.0615 2.9783 0.7886 H 0 0 0 0 0 0 -1.3926 6.7054 -1.1466 H 0 0 0 0 0 0 -5.5661 10.3997 -1.7239 H 0 0 0 0 0 0 -7.4843 10.0454 0.3416 H 0 0 0 0 0 0 -8.0557 8.6393 -2.3559 H 0 0 0 0 0 0 -8.7552 8.2551 -0.7360 H 0 0 0 0 0 0 -9.9193 10.4242 -0.6582 H 0 0 0 0 0 0 -9.8452 10.3178 -2.4603 H 0 0 0 0 0 0 -8.0974 12.0549 -0.9350 H 0 0 0 0 0 0 -7.5999 11.2945 -2.4979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03618969 > 16.7193 > 0.00011062 > 1 > ZINC03618969-4150 $$$$ ZINC03619004 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1590 12.4004 -1.1990 C 0 0 0 0 0 0 1.5305 11.1044 -0.7535 O 0 0 0 0 0 0 2.7167 10.9595 -0.0637 C 0 0 0 0 0 0 3.7218 11.9607 -0.0514 C 0 0 0 0 0 0 4.9339 11.7576 0.6341 C 0 0 0 0 0 0 5.1631 10.5517 1.3177 C 0 0 0 0 0 0 4.1766 9.5493 1.3130 C 0 0 0 0 0 0 2.9551 9.7416 0.6263 C 0 0 0 0 0 0 1.9205 8.6523 0.6650 C 0 0 0 0 0 0 0.7743 8.8764 1.0466 O 0 0 0 0 0 0 2.3817 7.4689 0.2328 N 0 0 0 0 0 0 1.7129 6.2234 0.1637 C 0 0 0 0 0 0 0.5748 5.9480 0.8140 N 0 0 0 0 0 0 0.1537 4.6422 0.5946 N 0 0 0 0 0 0 0.9901 3.9744 -0.2033 C 0 0 0 0 0 0 2.3867 4.8848 -0.7562 S 0 0 0 0 0 0 0.8081 2.6541 -0.5807 N 0 0 0 0 0 0 -0.2556 1.7148 -0.2763 C 0 0 0 0 0 0 0.0759 0.3003 -0.7665 C 0 0 0 0 0 0 -1.0273 -0.6643 -0.4633 C 0 0 0 0 0 0 -1.1064 -1.4930 0.6273 C 0 0 0 0 0 0 -2.2769 -2.2300 0.5491 N 0 0 0 0 0 0 -2.5594 -2.9061 1.2425 H 0 0 0 0 0 0 -2.9874 -1.9002 -0.5862 C 0 0 0 0 0 0 -2.2116 -0.9026 -1.2459 C 0 0 0 0 0 0 -2.7256 -0.3795 -2.4555 C 0 0 0 0 0 0 -3.9531 -0.8311 -2.9840 C 0 0 0 0 0 0 -4.6963 -1.8199 -2.3105 C 0 0 0 0 0 0 -4.2116 -2.3584 -1.1039 C 0 0 0 0 0 0 0.1404 12.3672 -1.5854 H 0 0 0 0 0 0 1.1784 13.1255 -0.3841 H 0 0 0 0 0 0 1.8060 12.7438 -2.0068 H 0 0 0 0 0 0 3.5896 12.8973 -0.5707 H 0 0 0 0 0 0 5.6879 12.5315 0.6361 H 0 0 0 0 0 0 6.0902 10.4003 1.8524 H 0 0 0 0 0 0 4.3530 8.6353 1.8621 H 0 0 0 0 0 0 3.3187 7.4902 -0.1299 H 0 0 0 0 0 0 1.5180 2.2964 -1.1999 H 0 0 0 0 0 0 -1.1797 2.0683 -0.7371 H 0 0 0 0 0 0 -0.4264 1.7103 0.8016 H 0 0 0 0 0 0 0.2587 0.3154 -1.8417 H 0 0 0 0 0 0 1.0032 -0.0417 -0.3053 H 0 0 0 0 0 0 -0.4201 -1.6124 1.4550 H 0 0 0 0 0 0 -2.1654 0.3815 -2.9767 H 0 0 0 0 0 0 -4.3269 -0.4148 -3.9092 H 0 0 0 0 0 0 -5.6373 -2.1615 -2.7188 H 0 0 0 0 0 0 -4.7781 -3.1141 -0.5823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03619004 > 7.31884 > 0.00011769 > 1 > ZINC03619004-4151 $$$$ ZINC03621402 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2925 5.4327 -3.5280 C 0 0 0 0 0 0 -0.8293 4.0550 -3.0746 C 0 0 0 0 0 0 -0.5688 3.2034 -3.9193 O 0 0 0 0 0 0 -0.7256 3.8819 -1.7455 N 0 0 0 0 0 0 -0.3315 2.7280 -1.0130 C 0 0 0 0 0 0 -0.3165 1.4192 -1.5506 C 0 0 0 0 0 0 0.0689 0.3255 -0.7512 C 0 0 0 0 0 0 0.4402 0.5096 0.5992 C 0 0 0 0 0 0 0.4159 1.8162 1.1338 C 0 0 0 0 0 0 0.0296 2.9124 0.3380 C 0 0 0 0 0 0 0.8502 -0.6307 1.4330 C 0 0 0 0 0 0 1.4998 -0.6066 2.6468 C 0 0 0 0 0 0 1.7923 -2.1978 3.2960 S 0 0 0 0 0 0 1.0077 -2.8653 1.8713 C 0 0 0 0 0 0 0.5789 -1.9415 1.0128 N 0 0 0 0 0 0 0.7953 -4.2213 1.5569 N 0 0 0 0 0 0 1.1578 -5.3057 2.2570 C 0 0 0 0 0 0 1.7430 -5.2746 3.3361 O 0 0 0 0 0 0 0.7959 -6.6628 1.6423 C 0 0 0 0 0 0 0.9097 -6.6488 0.1394 C 0 0 0 0 0 0 -0.0931 -6.8978 -0.7704 C 0 0 0 0 0 0 0.3457 -6.8007 -2.0630 O 0 0 0 0 0 0 1.6890 -6.4936 -2.0031 C 0 0 0 0 0 0 2.0861 -6.3923 -0.6468 C 0 0 0 0 0 0 3.4408 -6.0791 -0.3984 C 0 0 0 0 0 0 4.3447 -5.8765 -1.4650 C 0 0 0 0 0 0 3.9159 -5.9833 -2.8144 C 0 0 0 0 0 0 2.5693 -6.2969 -3.0769 C 0 0 0 0 0 0 4.7334 -5.8002 -3.9060 O 0 0 0 0 0 0 6.0924 -5.4583 -3.6764 C 0 0 0 0 0 0 -0.5817 6.1979 -3.2165 H 0 0 0 0 0 0 -1.3717 5.4663 -4.6152 H 0 0 0 0 0 0 -2.2717 5.6658 -3.1101 H 0 0 0 0 0 0 -0.9175 4.7007 -1.1925 H 0 0 0 0 0 0 -0.6024 1.2238 -2.5732 H 0 0 0 0 0 0 0.0781 -0.6629 -1.1870 H 0 0 0 0 0 0 0.6865 1.9880 2.1642 H 0 0 0 0 0 0 0.0195 3.8986 0.7783 H 0 0 0 0 0 0 1.8352 0.2546 3.2015 H 0 0 0 0 0 0 0.3486 -4.3999 0.6721 H 0 0 0 0 0 0 1.4566 -7.4225 2.0620 H 0 0 0 0 0 0 -0.2141 -6.9248 1.9588 H 0 0 0 0 0 0 -1.1401 -7.1486 -0.6644 H 0 0 0 0 0 0 3.7857 -5.9914 0.6213 H 0 0 0 0 0 0 5.3690 -5.6378 -1.2198 H 0 0 0 0 0 0 2.2150 -6.3841 -4.0917 H 0 0 0 0 0 0 6.6124 -6.2422 -3.1244 H 0 0 0 0 0 0 6.5995 -5.3377 -4.6336 H 0 0 0 0 0 0 6.1800 -4.5149 -3.1359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03621402 > -27.3337 > 3.75356e-05 > 1 > ZINC03621402-4152 $$$$ ZINC03621476 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -15.7272 3.4019 -1.4804 C 0 0 0 0 0 0 -14.2580 3.0846 -1.2377 C 0 0 0 0 0 0 -13.4064 3.9044 -1.5684 O 0 0 0 0 0 0 -14.0039 1.8896 -0.6765 N 0 0 0 0 0 0 -12.7570 1.3041 -0.3213 C 0 0 0 0 0 0 -11.5526 2.0336 -0.1835 C 0 0 0 0 0 0 -10.3623 1.3792 0.1886 C 0 0 0 0 0 0 -10.3451 -0.0114 0.4376 C 0 0 0 0 0 0 -11.5522 -0.7331 0.3096 C 0 0 0 0 0 0 -12.7448 -0.0823 -0.0626 C 0 0 0 0 0 0 -9.1022 -0.6952 0.8306 C 0 0 0 0 0 0 -8.9474 -1.9845 1.2894 C 0 0 0 0 0 0 -7.2884 -2.3917 1.6376 S 0 0 0 0 0 0 -6.8406 -0.7662 1.1406 C 0 0 0 0 0 0 -7.8746 -0.0193 0.7568 N 0 0 0 0 0 0 -5.5532 -0.1975 1.1079 N 0 0 0 0 0 0 -4.3839 -0.7557 1.4499 C 0 0 0 0 0 0 -4.2539 -1.9049 1.8663 O 0 0 0 0 0 0 -3.1468 0.1326 1.2980 C 0 0 0 0 0 0 -3.5310 1.4149 0.8010 O 0 0 0 0 0 0 -2.5455 2.3554 0.5960 C 0 0 0 0 0 0 -2.9560 3.6100 0.1004 C 0 0 0 0 0 0 -2.0178 4.6328 -0.1398 C 0 0 0 0 0 0 -0.6522 4.4074 0.1157 C 0 0 0 0 0 0 -0.2289 3.1606 0.6103 C 0 0 0 0 0 0 -1.1674 2.1384 0.8501 C 0 0 0 0 0 0 1.0840 2.9426 0.8565 F 0 0 0 0 0 0 -16.2854 3.3776 -0.5447 H 0 0 0 0 0 0 -15.8328 4.3979 -1.9118 H 0 0 0 0 0 0 -16.1649 2.6844 -2.1742 H 0 0 0 0 0 0 -14.8129 1.3110 -0.5217 H 0 0 0 0 0 0 -11.5136 3.0995 -0.3506 H 0 0 0 0 0 0 -9.4568 1.9602 0.2852 H 0 0 0 0 0 0 -11.5740 -1.7966 0.4903 H 0 0 0 0 0 0 -13.6498 -0.6648 -0.1541 H 0 0 0 0 0 0 -9.7112 -2.7276 1.4507 H 0 0 0 0 0 0 -5.4941 0.7560 0.7843 H 0 0 0 0 0 0 -2.4525 -0.3550 0.6119 H 0 0 0 0 0 0 -2.6651 0.2250 2.2726 H 0 0 0 0 0 0 -4.0030 3.7900 -0.0982 H 0 0 0 0 0 0 -2.3461 5.5893 -0.5197 H 0 0 0 0 0 0 0.0735 5.1866 -0.0658 H 0 0 0 0 0 0 -0.7969 1.1990 1.2295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03621476 > -19.0198 > 7.46153e-05 > 1 > ZINC03621476-4153 $$$$ ZINC03626452 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 12.1483 -3.0889 3.0079 C 0 0 0 0 0 0 11.9225 -1.7207 2.3586 C 0 0 0 0 0 0 10.5288 -1.4979 2.2145 O 0 0 0 0 0 0 10.0921 -0.3589 1.6369 C 0 0 0 0 0 0 10.8619 0.5162 1.2378 O 0 0 0 0 0 0 8.5935 -0.2585 1.5656 C 0 0 0 0 0 0 7.9403 0.9993 1.5395 C 0 0 0 0 0 0 6.6022 1.1077 1.4698 N 0 0 0 0 0 0 5.8735 -0.0017 1.4162 C 0 0 0 0 0 0 6.3847 -1.2283 1.4308 N 0 0 0 0 0 0 7.7104 -1.3622 1.4981 C 0 0 0 0 0 0 8.0855 -2.6439 1.4738 N 0 0 0 0 0 0 4.4056 0.1380 1.3282 C 0 0 0 0 0 0 3.4008 -0.7995 1.5451 C 0 0 0 0 0 0 2.0858 -0.2259 1.2663 C 0 0 0 0 0 0 0.7592 -0.7242 1.2687 C 0 0 0 0 0 0 -0.2765 0.0735 0.9780 N 0 0 0 0 0 0 -0.0721 1.3605 0.6788 C 0 0 0 0 0 0 1.1135 1.9708 0.6215 N 0 0 0 0 0 0 2.1599 1.1528 0.9171 C 0 0 0 0 0 0 3.8049 1.7231 0.8944 S 0 0 0 0 0 0 -1.2725 2.1841 0.3752 C 0 0 0 0 0 0 -1.1473 3.5471 0.0048 C 0 0 0 0 0 0 -2.2847 4.3275 -0.2831 C 0 0 0 0 0 0 -3.5687 3.7580 -0.2051 C 0 0 0 0 0 0 -3.7131 2.4074 0.1612 C 0 0 0 0 0 0 -2.5747 1.6282 0.4486 C 0 0 0 0 0 0 0.4361 -1.9924 1.5305 N 0 0 0 0 0 0 3.6334 -2.2166 2.0056 C 0 0 0 0 0 0 8.6562 2.3394 1.6128 C 0 0 0 0 0 0 13.2129 -3.2855 3.1347 H 0 0 0 0 0 0 11.6801 -3.1385 3.9912 H 0 0 0 0 0 0 11.7321 -3.8883 2.3945 H 0 0 0 0 0 0 12.4073 -1.6829 1.3819 H 0 0 0 0 0 0 12.3609 -0.9336 2.9740 H 0 0 0 0 0 0 7.3658 -3.3327 1.6194 H 0 0 0 0 0 0 9.0141 -2.8728 1.7962 H 0 0 0 0 0 0 -0.1719 4.0068 -0.0621 H 0 0 0 0 0 0 -2.1693 5.3645 -0.5637 H 0 0 0 0 0 0 -4.4412 4.3562 -0.4255 H 0 0 0 0 0 0 -4.6974 1.9663 0.2230 H 0 0 0 0 0 0 -2.7099 0.5938 0.7291 H 0 0 0 0 0 0 -0.5026 -2.2885 1.3151 H 0 0 0 0 0 0 1.1572 -2.6945 1.4941 H 0 0 0 0 0 0 3.9320 -2.8588 1.1763 H 0 0 0 0 0 0 4.4189 -2.2680 2.7599 H 0 0 0 0 0 0 2.7562 -2.6555 2.4756 H 0 0 0 0 0 0 9.2278 2.5154 0.7017 H 0 0 0 0 0 0 7.9484 3.1618 1.7232 H 0 0 0 0 0 0 9.3338 2.3722 2.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03626452 > -122.516 > 8.00139e-05 > 1 > ZINC03626452-4154 $$$$ ZINC03629382 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 13.1211 0.3551 12.0148 C 0 0 0 0 0 0 12.5095 0.0856 10.6556 C 0 0 0 0 0 0 12.9096 -1.0426 9.9119 C 0 0 0 0 0 0 12.3469 -1.2895 8.6446 C 0 0 0 0 0 0 11.3716 -0.4194 8.1111 C 0 0 0 0 0 0 10.9887 0.7232 8.8535 C 0 0 0 0 0 0 11.5521 0.9709 10.1208 C 0 0 0 0 0 0 10.7886 -0.6966 6.7548 C 0 0 0 0 0 0 11.4675 -1.2340 5.8834 O 0 0 0 0 0 0 9.4837 -0.4038 6.6518 N 0 0 0 0 0 0 8.6359 -0.4929 5.5215 C 0 0 0 0 0 0 9.0747 -0.6766 4.2692 N 0 0 0 0 0 0 8.0326 -0.7007 3.3511 N 0 0 0 0 0 0 6.8461 -0.5275 3.9376 C 0 0 0 0 0 0 6.8943 -0.3080 5.6796 S 0 0 0 0 0 0 5.6455 -0.5086 3.2508 N 0 0 0 0 0 0 5.3442 -0.6694 1.8446 C 0 0 0 0 0 0 3.8627 -0.5338 1.5698 C 0 0 0 0 0 0 3.1086 -1.6630 1.1584 C 0 0 0 0 0 0 1.7208 -1.5517 0.9108 C 0 0 0 0 0 0 1.1231 -0.2940 1.0885 C 0 0 0 0 0 0 1.8536 0.8047 1.4915 C 0 0 0 0 0 0 3.2321 0.7214 1.7432 C 0 0 0 0 0 0 1.0369 1.8841 1.5871 O 0 0 0 0 0 0 -0.2414 1.4312 1.2203 C 0 0 0 0 0 0 -0.1753 0.0611 0.9174 O 0 0 0 0 0 0 14.0249 0.9553 11.9074 H 0 0 0 0 0 0 12.4243 0.8942 12.6572 H 0 0 0 0 0 0 13.3855 -0.5774 12.5142 H 0 0 0 0 0 0 13.6538 -1.7206 10.3051 H 0 0 0 0 0 0 12.6656 -2.1527 8.0761 H 0 0 0 0 0 0 10.2759 1.4298 8.4540 H 0 0 0 0 0 0 11.2546 1.8486 10.6767 H 0 0 0 0 0 0 9.0539 -0.0906 7.5046 H 0 0 0 0 0 0 4.8227 -0.3898 3.8216 H 0 0 0 0 0 0 5.7048 -1.6428 1.5083 H 0 0 0 0 0 0 5.8885 0.0823 1.2705 H 0 0 0 0 0 0 3.5940 -2.6203 1.0330 H 0 0 0 0 0 0 1.1361 -2.4033 0.5961 H 0 0 0 0 0 0 3.7905 1.5910 2.0571 H 0 0 0 0 0 0 -0.5868 1.9823 0.3448 H 0 0 0 0 0 0 -0.9373 1.5908 2.0447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03629382 > -3.78702 > 0.00013143 > 1 > ZINC03629382-4155 $$$$ ZINC03629383 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 2.5783 -0.2859 12.9312 C 0 0 0 0 0 0 1.4000 0.4803 12.8979 C 0 0 0 0 0 0 0.7790 0.7529 11.6659 C 0 0 0 0 0 0 1.3409 0.2582 10.4741 C 0 0 0 0 0 0 2.5400 -0.5243 10.4757 C 0 0 0 0 0 0 3.1332 -0.7771 11.7333 C 0 0 0 0 0 0 2.9328 -0.9233 9.1459 C 0 0 0 0 0 0 2.0684 -0.4570 8.1859 C 0 0 0 0 0 0 0.7375 0.4723 8.8377 S 0 0 0 0 0 0 2.1335 -0.6680 6.7212 C 0 0 0 0 0 0 2.9492 -1.4681 6.2703 O 0 0 0 0 0 0 1.3017 0.0821 5.9831 N 0 0 0 0 0 0 1.1177 0.1105 4.5797 C 0 0 0 0 0 0 1.7793 -0.6723 3.7170 N 0 0 0 0 0 0 1.3992 -0.4358 2.4021 N 0 0 0 0 0 0 0.4647 0.5133 2.3155 C 0 0 0 0 0 0 -0.0408 1.2114 3.8458 S 0 0 0 0 0 0 -0.0874 0.9406 1.1213 N 0 0 0 0 0 0 0.1487 0.5270 -0.2452 C 0 0 0 0 0 0 -0.6860 1.3234 -1.2239 C 0 0 0 0 0 0 -1.7413 0.6959 -1.9351 C 0 0 0 0 0 0 -2.5366 1.4326 -2.8430 C 0 0 0 0 0 0 -2.2466 2.7960 -3.0100 C 0 0 0 0 0 0 -1.2231 3.4091 -2.3173 C 0 0 0 0 0 0 -0.4187 2.7007 -1.4109 C 0 0 0 0 0 0 -1.1623 4.7202 -2.6613 O 0 0 0 0 0 0 -2.1822 4.9160 -3.6073 C 0 0 0 0 0 0 -2.8601 3.7028 -3.8116 O 0 0 0 0 0 0 3.0581 -0.4984 13.8766 H 0 0 0 0 0 0 0.9734 0.8568 13.8178 H 0 0 0 0 0 0 -0.1273 1.3388 11.6298 H 0 0 0 0 0 0 4.0376 -1.3647 11.7726 H 0 0 0 0 0 0 3.8028 -1.5228 8.9207 H 0 0 0 0 0 0 0.7195 0.7034 6.5185 H 0 0 0 0 0 0 -0.7954 1.6540 1.2033 H 0 0 0 0 0 0 -0.0675 -0.5382 -0.3413 H 0 0 0 0 0 0 1.2058 0.6554 -0.4835 H 0 0 0 0 0 0 -1.9446 -0.3546 -1.7842 H 0 0 0 0 0 0 -3.3417 0.9665 -3.3912 H 0 0 0 0 0 0 0.3796 3.1947 -0.8768 H 0 0 0 0 0 0 -1.7471 5.2540 -4.5486 H 0 0 0 0 0 0 -2.8813 5.6691 -3.2421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03629383 > -14.2748 > 9.11057e-05 > 1 > ZINC03629383-4156 $$$$ ZINC03629388 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.9656 9.5607 -0.4384 C 0 0 0 0 0 0 1.5616 8.1542 -0.5152 C 0 0 0 0 0 0 0.4962 7.2210 -0.4013 O 0 0 0 0 0 0 0.7876 5.8732 -0.2911 C 0 0 0 0 0 0 2.0830 5.3668 -0.5536 C 0 0 0 0 0 0 2.3525 3.9958 -0.4438 C 0 0 0 0 0 0 1.3336 3.1007 -0.0803 C 0 0 0 0 0 0 1.6412 1.7268 0.0081 C 0 0 0 0 0 0 0.6469 0.7972 0.3562 C 0 0 0 0 0 0 -0.6598 1.2431 0.6133 C 0 0 0 0 0 0 -0.9695 2.6134 0.5270 C 0 0 0 0 0 0 0.0204 3.5751 0.1865 C 0 0 0 0 0 0 -0.2560 4.9759 0.0855 C 0 0 0 0 0 0 -1.6294 5.5282 0.3997 C 0 0 0 0 0 0 -2.2217 5.2111 1.4303 O 0 0 0 0 0 0 -2.1120 6.3647 -0.5307 N 0 0 0 0 0 0 -3.3554 7.0351 -0.5687 C 0 0 0 0 0 0 -4.4433 6.6248 0.0966 N 0 0 0 0 0 0 -5.5379 7.4460 -0.1437 N 0 0 0 0 0 0 -5.2429 8.4378 -0.9877 C 0 0 0 0 0 0 -3.5893 8.4541 -1.5799 S 0 0 0 0 0 0 -6.1535 9.3977 -1.3966 N 0 0 0 0 0 0 -7.5430 9.6056 -1.0430 C 0 0 0 0 0 0 -8.1585 10.7092 -1.8735 C 0 0 0 0 0 0 -8.0441 12.1520 -1.4422 C 0 0 0 0 0 0 -9.3777 11.4468 -1.3742 C 0 0 0 0 0 0 0.2497 9.7283 -1.2432 H 0 0 0 0 0 0 0.4473 9.7126 0.5089 H 0 0 0 0 0 0 1.7443 10.3193 -0.5185 H 0 0 0 0 0 0 2.2829 8.0157 0.2922 H 0 0 0 0 0 0 2.0800 8.0283 -1.4668 H 0 0 0 0 0 0 2.8984 6.0101 -0.8451 H 0 0 0 0 0 0 3.3496 3.6332 -0.6469 H 0 0 0 0 0 0 2.6435 1.3771 -0.1925 H 0 0 0 0 0 0 0.8850 -0.2544 0.4243 H 0 0 0 0 0 0 -1.4306 0.5344 0.8800 H 0 0 0 0 0 0 -1.9913 2.8948 0.7325 H 0 0 0 0 0 0 -1.4394 6.6238 -1.2337 H 0 0 0 0 0 0 -5.7761 10.0990 -2.0144 H 0 0 0 0 0 0 -8.1005 8.6808 -1.2013 H 0 0 0 0 0 0 -7.6165 9.8493 0.0181 H 0 0 0 0 0 0 -8.1373 10.5198 -2.9457 H 0 0 0 0 0 0 -7.5369 12.3602 -0.5017 H 0 0 0 0 0 0 -7.9089 12.9006 -2.2203 H 0 0 0 0 0 0 -10.1327 11.7239 -2.1074 H 0 0 0 0 0 0 -9.7594 11.1881 -0.3881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03629388 > 12.5448 > 6.61429e-05 > 1 > ZINC03629388-4157 $$$$ ZINC03630104 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6869 -11.3291 10.8727 C 0 0 0 0 0 0 1.2828 -11.5344 9.5275 O 0 0 0 0 0 0 1.1847 -10.4389 8.6949 C 0 0 0 0 0 0 1.4409 -9.1108 9.1140 C 0 0 0 0 0 0 1.3222 -8.0374 8.2136 C 0 0 0 0 0 0 0.9508 -8.2716 6.8707 C 0 0 0 0 0 0 0.6846 -9.5930 6.4554 C 0 0 0 0 0 0 0.8025 -10.6817 7.3561 C 0 0 0 0 0 0 0.5608 -11.9943 7.0045 O 0 0 0 0 0 0 0.2115 -12.2877 5.6607 C 0 0 0 0 0 0 0.7910 -7.2364 5.9082 N 0 0 0 0 0 0 1.2511 -5.9740 5.9298 C 0 0 0 0 0 0 2.0119 -5.5137 6.7782 O 0 0 0 0 0 0 0.8601 -5.1457 4.7402 C 0 0 0 0 0 0 -0.4131 -5.2850 4.1352 C 0 0 0 0 0 0 -0.7674 -4.4861 3.0286 C 0 0 0 0 0 0 0.1448 -3.5335 2.5258 C 0 0 0 0 0 0 1.3952 -3.3839 3.1369 C 0 0 0 0 0 0 1.7597 -4.1780 4.2413 C 0 0 0 0 0 0 2.2695 -2.4165 2.6161 N 0 0 0 0 0 0 3.1674 -2.2924 3.0623 H 0 0 0 0 0 0 2.0138 -1.6102 1.5535 C 0 0 0 0 0 0 3.2308 -0.5424 1.1453 S 0 0 0 0 0 0 0.7791 -1.7725 0.9396 N 0 0 0 0 0 0 -0.1836 -2.6551 1.3536 C 0 0 0 0 0 0 -1.2930 -2.7665 0.8229 O 0 0 0 0 0 0 0.4263 -0.9346 -0.2381 C 0 0 0 0 0 0 -0.3161 0.3293 0.1639 C 0 0 0 0 0 0 0.1246 1.5729 -0.0761 C 0 0 0 0 0 0 2.6822 -10.8862 10.9273 H 0 0 0 0 0 0 0.9781 -10.6977 11.4100 H 0 0 0 0 0 0 1.7258 -12.2899 11.3858 H 0 0 0 0 0 0 1.7296 -8.8842 10.1283 H 0 0 0 0 0 0 1.5159 -7.0411 8.5824 H 0 0 0 0 0 0 0.3935 -9.7611 5.4309 H 0 0 0 0 0 0 0.0759 -13.3638 5.5530 H 0 0 0 0 0 0 -0.7268 -11.8083 5.3789 H 0 0 0 0 0 0 0.9980 -11.9845 4.9685 H 0 0 0 0 0 0 0.2936 -7.4825 5.0687 H 0 0 0 0 0 0 -1.1355 -5.9907 4.5211 H 0 0 0 0 0 0 -1.7415 -4.5966 2.5712 H 0 0 0 0 0 0 2.7248 -4.0533 4.7142 H 0 0 0 0 0 0 -0.2102 -1.4809 -0.9371 H 0 0 0 0 0 0 1.2888 -0.6816 -0.8549 H 0 0 0 0 0 0 -1.2627 0.1932 0.6691 H 0 0 0 0 0 0 1.0661 1.7473 -0.5777 H 0 0 0 0 0 0 -0.4484 2.4366 0.2282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03630104 > 20.925 > 5.63483e-05 > 1 > ZINC03630104-4158 $$$$ ZINC03630187 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.9639 7.2121 -0.7587 C 0 0 0 0 0 0 8.6662 5.9575 -0.1652 O 0 0 0 0 0 0 7.3651 5.5010 -0.2079 C 0 0 0 0 0 0 6.3081 6.2045 -0.8347 C 0 0 0 0 0 0 5.0026 5.6825 -0.8427 C 0 0 0 0 0 0 4.7255 4.4468 -0.2164 C 0 0 0 0 0 0 5.7800 3.7401 0.3985 C 0 0 0 0 0 0 7.0994 4.2590 0.4121 C 0 0 0 0 0 0 8.1679 3.6153 1.0030 O 0 0 0 0 0 0 7.9392 2.3828 1.6681 C 0 0 0 0 0 0 3.4359 3.8463 -0.2003 N 0 0 0 0 0 0 2.2336 4.4024 -0.4264 C 0 0 0 0 0 0 2.0305 5.6035 -0.5893 O 0 0 0 0 0 0 1.0784 3.4464 -0.3501 C 0 0 0 0 0 0 1.1966 2.1134 -0.8144 C 0 0 0 0 0 0 0.0949 1.2357 -0.7489 C 0 0 0 0 0 0 -1.1371 1.6877 -0.2292 C 0 0 0 0 0 0 -1.2576 3.0111 0.2108 C 0 0 0 0 0 0 -0.1631 3.8952 0.1520 C 0 0 0 0 0 0 -2.5028 3.4272 0.7088 N 0 0 0 0 0 0 -2.6023 4.3863 1.0101 H 0 0 0 0 0 0 -3.6120 2.6497 0.8097 C 0 0 0 0 0 0 -4.9659 3.3930 1.4453 S 0 0 0 0 0 0 -3.4828 1.3342 0.3888 N 0 0 0 0 0 0 -2.3422 0.7960 -0.1430 C 0 0 0 0 0 0 -2.2423 -0.3697 -0.5377 O 0 0 0 0 0 0 -4.6870 0.4639 0.3423 C 0 0 0 0 0 0 -5.5175 0.6598 -0.8931 C 0 0 0 0 0 0 -6.7745 0.2532 -1.2439 C 0 0 0 0 0 0 -7.0083 0.7504 -2.5560 C 0 0 0 0 0 0 -5.8741 1.4223 -2.9123 C 0 0 0 0 0 0 -4.9546 1.3746 -1.9112 O 0 0 0 0 0 0 8.4024 8.0199 -0.2874 H 0 0 0 0 0 0 10.0240 7.4283 -0.6272 H 0 0 0 0 0 0 8.7600 7.2048 -1.8302 H 0 0 0 0 0 0 6.4716 7.1523 -1.3230 H 0 0 0 0 0 0 4.2319 6.2492 -1.3438 H 0 0 0 0 0 0 5.5606 2.7938 0.8664 H 0 0 0 0 0 0 7.2323 2.4983 2.4907 H 0 0 0 0 0 0 7.5753 1.6195 0.9792 H 0 0 0 0 0 0 8.8782 2.0241 2.0897 H 0 0 0 0 0 0 3.4021 2.8719 0.0492 H 0 0 0 0 0 0 2.1233 1.7550 -1.2402 H 0 0 0 0 0 0 0.1908 0.2194 -1.1070 H 0 0 0 0 0 0 -0.2640 4.9190 0.4870 H 0 0 0 0 0 0 -4.4270 -0.5932 0.4164 H 0 0 0 0 0 0 -5.3118 0.6031 1.2246 H 0 0 0 0 0 0 -7.4456 -0.3283 -0.6286 H 0 0 0 0 0 0 -7.8944 0.6323 -3.1625 H 0 0 0 0 0 0 -5.5683 1.9649 -3.7952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03630187 > 1.45555 > 8.98762e-05 > 1 > ZINC03630187-4159 $$$$ ZINC03630196 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.6711 2.1969 -3.1790 C 0 0 0 0 0 0 -2.1914 3.1729 -2.2845 C 0 0 0 0 0 0 -1.3224 2.8042 -1.2392 C 0 0 0 0 0 0 -0.9301 1.4568 -1.0835 C 0 0 0 0 0 0 -1.4101 0.4829 -1.9844 C 0 0 0 0 0 0 -2.2797 0.8525 -3.0292 C 0 0 0 0 0 0 0.0009 1.0597 0.0469 C 0 0 0 0 0 0 -0.5117 1.5028 1.3321 N 0 0 0 0 0 0 0.1912 1.4809 2.4675 C 0 0 0 0 0 0 1.3388 1.0478 2.5383 O 0 0 0 0 0 0 -0.5385 1.9481 3.6929 C 0 0 0 0 0 0 -1.5132 2.9730 3.6207 C 0 0 0 0 0 0 -2.1761 3.4092 4.7863 C 0 0 0 0 0 0 -1.8617 2.8308 6.0349 C 0 0 0 0 0 0 -0.8862 1.8292 6.1061 C 0 0 0 0 0 0 -0.2187 1.3859 4.9480 C 0 0 0 0 0 0 -0.5938 1.2847 7.3669 N 0 0 0 0 0 0 0.1154 0.5681 7.4253 H 0 0 0 0 0 0 -1.1950 1.6310 8.5341 C 0 0 0 0 0 0 -0.6644 0.8219 9.8960 S 0 0 0 0 0 0 -2.1703 2.6138 8.4573 N 0 0 0 0 0 0 -2.5355 3.2611 7.3059 C 0 0 0 0 0 0 -3.3653 4.1747 7.2515 O 0 0 0 0 0 0 -2.9325 2.9827 9.6795 C 0 0 0 0 0 0 -4.1011 2.0075 9.9258 C 0 0 1 0 0 0 -3.7306 0.9999 10.1172 H 0 0 0 0 0 0 -5.0164 2.4195 11.0807 C 0 0 0 0 0 0 -6.3675 1.9266 10.6116 C 0 0 0 0 0 0 -6.2864 2.2113 9.1180 C 0 0 0 0 0 0 -4.9365 1.9272 8.7725 O 0 0 0 0 0 0 -3.3368 2.4796 -3.9818 H 0 0 0 0 0 0 -2.4878 4.2053 -2.4030 H 0 0 0 0 0 0 -0.9519 3.5605 -0.5620 H 0 0 0 0 0 0 -1.1167 -0.5518 -1.8788 H 0 0 0 0 0 0 -2.6462 0.1041 -3.7172 H 0 0 0 0 0 0 0.1394 -0.0226 0.0692 H 0 0 0 0 0 0 0.9827 1.5008 -0.1367 H 0 0 0 0 0 0 -1.4692 1.8130 1.3668 H 0 0 0 0 0 0 -1.7544 3.4417 2.6772 H 0 0 0 0 0 0 -2.9217 4.1904 4.7246 H 0 0 0 0 0 0 0.5388 0.6162 5.0094 H 0 0 0 0 0 0 -2.2916 3.0292 10.5602 H 0 0 0 0 0 0 -3.3255 3.9989 9.6216 H 0 0 0 0 0 0 -4.7103 1.9910 12.0355 H 0 0 0 0 0 0 -5.0409 3.5047 11.1887 H 0 0 0 0 0 0 -7.2036 2.4304 11.0972 H 0 0 0 0 0 0 -6.4612 0.8538 10.7852 H 0 0 0 0 0 0 -6.4864 3.2648 8.9166 H 0 0 0 0 0 0 -6.9857 1.6130 8.5335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03630196 > 25_R_30_24_27_26 > -7.4219 > 7.79842e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03630196-4160 $$$$ ZINC03630198 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5629 -6.9918 0.2710 C 0 0 0 0 0 0 -2.4035 -6.4168 1.2436 C 0 0 0 0 0 0 -2.7424 -5.0517 1.1652 C 0 0 0 0 0 0 -2.2401 -4.2557 0.1142 C 0 0 0 0 0 0 -1.4002 -4.8370 -0.8606 C 0 0 0 0 0 0 -1.0623 -6.2020 -0.7818 C 0 0 0 0 0 0 -2.5978 -2.7835 0.0318 C 0 0 0 0 0 0 -1.4059 -1.9557 -0.0387 N 0 0 0 0 0 0 -1.4155 -0.6508 -0.3228 C 0 0 0 0 0 0 -2.4482 -0.0149 -0.5194 O 0 0 0 0 0 0 -0.0769 0.0282 -0.3082 C 0 0 0 0 0 0 1.0990 -0.6580 -0.6991 C 0 0 0 0 0 0 2.3447 0.0028 -0.6943 C 0 0 0 0 0 0 2.4218 1.3583 -0.3088 C 0 0 0 0 0 0 1.2561 2.0397 0.0604 C 0 0 0 0 0 0 0.0075 1.3886 0.0608 C 0 0 0 0 0 0 1.3731 3.3897 0.4296 N 0 0 0 0 0 0 0.5349 3.8898 0.6887 H 0 0 0 0 0 0 2.5288 4.1023 0.4664 C 0 0 0 0 0 0 2.3816 5.6858 0.9790 S 0 0 0 0 0 0 3.6799 3.4239 0.0904 N 0 0 0 0 0 0 3.7204 2.1105 -0.2901 C 0 0 0 0 0 0 4.7560 1.5174 -0.6100 O 0 0 0 0 0 0 4.9786 4.1445 0.0197 C 0 0 0 0 0 0 5.3144 4.5497 -1.4298 C 0 0 2 0 0 0 5.4802 3.6652 -2.0467 H 0 0 0 0 0 0 6.5333 5.4694 -1.5493 C 0 0 0 0 0 0 6.1378 6.3938 -2.6804 C 0 0 0 0 0 0 4.6452 6.5527 -2.4279 C 0 0 0 0 0 0 4.2243 5.2603 -2.0129 O 0 0 0 0 0 0 -1.3050 -8.0395 0.3309 H 0 0 0 0 0 0 -2.7894 -7.0238 2.0500 H 0 0 0 0 0 0 -3.3881 -4.6209 1.9171 H 0 0 0 0 0 0 -1.0190 -4.2394 -1.6764 H 0 0 0 0 0 0 -0.4217 -6.6451 -1.5309 H 0 0 0 0 0 0 -3.1938 -2.4832 0.8953 H 0 0 0 0 0 0 -3.2179 -2.6225 -0.8524 H 0 0 0 0 0 0 -0.5245 -2.3945 0.1726 H 0 0 0 0 0 0 1.0573 -1.6899 -1.0174 H 0 0 0 0 0 0 3.2391 -0.5267 -0.9937 H 0 0 0 0 0 0 -0.8912 1.9217 0.3406 H 0 0 0 0 0 0 5.0244 5.0181 0.6670 H 0 0 0 0 0 0 5.7838 3.5188 0.4099 H 0 0 0 0 0 0 6.6725 6.0514 -0.6373 H 0 0 0 0 0 0 7.4567 4.9235 -1.7450 H 0 0 0 0 0 0 6.3058 5.9097 -3.6433 H 0 0 0 0 0 0 6.6752 7.3423 -2.6708 H 0 0 0 0 0 0 4.0982 6.8908 -3.3083 H 0 0 0 0 0 0 4.4641 7.2617 -1.6184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03630198 > 25_S_30_24_27_26 > -7.15293 > 9.54459e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03630198-4161 $$$$ ZINC03630218 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.8247 1.9272 -1.5029 C 0 0 0 0 0 0 4.9812 3.3156 -1.6737 C 0 0 0 0 0 0 4.3201 4.2079 -0.8081 C 0 0 0 0 0 0 3.5036 3.7176 0.2298 C 0 0 0 0 0 0 3.3464 2.3219 0.4075 C 0 0 0 0 0 0 4.0106 1.4328 -0.4656 C 0 0 0 0 0 0 2.4684 1.7679 1.5253 C 0 0 0 0 0 0 1.0268 1.9283 1.3391 N 0 0 0 0 0 0 0.3332 1.7935 0.2016 C 0 0 0 0 0 0 0.7804 1.2736 -0.8172 O 0 0 0 0 0 0 -1.0994 2.2324 0.2744 C 0 0 0 0 0 0 -1.4818 3.3547 1.0486 C 0 0 0 0 0 0 -2.8306 3.7634 1.0922 C 0 0 0 0 0 0 -3.8048 3.0606 0.3509 C 0 0 0 0 0 0 -3.4203 1.9646 -0.4308 C 0 0 0 0 0 0 -2.0766 1.5458 -0.4785 C 0 0 0 0 0 0 -4.4150 1.3000 -1.1658 N 0 0 0 0 0 0 -4.1419 0.5124 -1.7359 H 0 0 0 0 0 0 -5.7297 1.6380 -1.1986 C 0 0 0 0 0 0 -6.7053 0.6801 -2.1587 S 0 0 0 0 0 0 -6.1053 2.7287 -0.4290 N 0 0 0 0 0 0 -5.2541 3.4531 0.3640 C 0 0 0 0 0 0 -5.6041 4.3864 1.0937 O 0 0 0 0 0 0 -7.5118 3.2085 -0.4805 C 0 0 0 0 0 0 -7.7434 4.1331 -1.6922 C 0 0 1 0 0 0 -7.5921 3.5921 -2.6269 H 0 0 0 0 0 0 -9.1295 4.7792 -1.7212 C 0 0 0 0 0 0 -8.8469 6.1096 -2.3830 C 0 0 0 0 0 0 -7.4889 6.4569 -1.7875 C 0 0 0 0 0 0 -6.8101 5.2112 -1.6838 O 0 0 0 0 0 0 2.7079 4.8451 1.2716 Cl 0 0 0 0 0 0 5.3225 1.2402 -2.1724 H 0 0 0 0 0 0 5.6021 3.6963 -2.4715 H 0 0 0 0 0 0 4.4358 5.2734 -0.9413 H 0 0 0 0 0 0 3.8834 0.3658 -0.3536 H 0 0 0 0 0 0 2.7554 2.2414 2.4646 H 0 0 0 0 0 0 2.6748 0.7045 1.6516 H 0 0 0 0 0 0 0.5132 2.3035 2.1197 H 0 0 0 0 0 0 -0.7450 3.9217 1.6004 H 0 0 0 0 0 0 -3.1169 4.6217 1.6848 H 0 0 0 0 0 0 -1.7824 0.7034 -1.0900 H 0 0 0 0 0 0 -8.2231 2.3826 -0.4983 H 0 0 0 0 0 0 -7.7931 3.7408 0.4295 H 0 0 0 0 0 0 -9.8642 4.1788 -2.2585 H 0 0 0 0 0 0 -9.5015 4.9455 -0.7092 H 0 0 0 0 0 0 -9.6074 6.8638 -2.1796 H 0 0 0 0 0 0 -8.7627 5.9852 -3.4634 H 0 0 0 0 0 0 -7.6052 6.8768 -0.7872 H 0 0 0 0 0 0 -6.9301 7.1700 -2.3940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03630218 > 25_R_30_24_27_26 > -6.81146 > 0.000177417 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03630218-4162 $$$$ ZINC03630418 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.4247 2.6388 0.0353 C 0 0 0 0 0 0 1.2178 1.2689 -0.2151 C 0 0 0 0 0 0 -0.0876 0.7404 -0.2085 C 0 0 0 0 0 0 -1.1939 1.5775 0.0509 C 0 0 0 0 0 0 -0.9804 2.9500 0.3001 C 0 0 0 0 0 0 0.3247 3.4792 0.2922 C 0 0 0 0 0 0 -2.6066 1.0021 0.0694 C 0 0 0 0 0 0 -3.1446 0.7934 1.4415 N 0 0 0 0 0 0 -2.6395 -0.2914 2.1093 C 0 0 0 0 0 0 -1.9001 -1.1378 1.5974 O 0 0 0 0 0 0 -3.0376 -0.4636 3.5464 C 0 0 0 0 0 0 -2.5496 -1.5252 4.3384 C 0 0 0 0 0 0 -2.9545 -1.6438 5.6840 C 0 0 0 0 0 0 -3.8591 -0.7091 6.2446 C 0 0 0 0 0 0 -4.3309 0.3577 5.4489 C 0 0 0 0 0 0 -3.9181 0.4684 4.1072 C 0 0 0 0 0 0 -4.3730 1.5153 3.2903 N 0 0 0 0 0 0 -5.0072 2.1918 3.6912 H 0 0 0 0 0 0 -4.0215 1.7166 1.9940 C 0 0 0 0 0 0 -4.7154 3.0469 1.2617 S 0 0 0 0 0 0 -4.2891 -0.8055 7.6796 C 0 0 0 0 0 0 -4.6043 0.1972 8.3162 O 0 0 0 0 0 0 -4.3670 -2.0413 8.1788 N 0 0 0 0 0 0 -4.7810 -2.3792 9.5298 C 0 0 0 0 0 0 -4.0066 -3.6217 9.9804 C 0 0 1 0 0 0 -2.9408 -3.3958 10.0577 H 0 0 0 0 0 0 -4.5004 -4.2454 11.2850 C 0 0 0 0 0 0 -4.2159 -5.7326 11.1104 C 0 0 0 0 0 0 -3.7413 -5.8632 9.6613 C 0 0 0 0 0 0 -4.1805 -4.6668 9.0359 O 0 0 0 0 0 0 2.4258 3.0447 0.0293 H 0 0 0 0 0 0 2.0600 0.6214 -0.4109 H 0 0 0 0 0 0 -0.2352 -0.3143 -0.3940 H 0 0 0 0 0 0 -1.8155 3.6073 0.4927 H 0 0 0 0 0 0 0.4806 4.5313 0.4815 H 0 0 0 0 0 0 -3.2325 1.6215 -0.5709 H 0 0 0 0 0 0 -2.6020 0.0523 -0.4696 H 0 0 0 0 0 0 -1.8601 -2.2438 3.9165 H 0 0 0 0 0 0 -2.5553 -2.4523 6.2801 H 0 0 0 0 0 0 -5.0067 1.0843 5.8797 H 0 0 0 0 0 0 -4.1386 -2.8230 7.5830 H 0 0 0 0 0 0 -4.6022 -1.5541 10.2222 H 0 0 0 0 0 0 -5.8545 -2.5711 9.5246 H 0 0 0 0 0 0 -4.0049 -3.8182 12.1574 H 0 0 0 0 0 0 -5.5740 -4.0921 11.4025 H 0 0 0 0 0 0 -3.4587 -6.0940 11.8070 H 0 0 0 0 0 0 -5.1246 -6.3129 11.2742 H 0 0 0 0 0 0 -2.6521 -5.9142 9.6157 H 0 0 0 0 0 0 -4.1439 -6.7461 9.1638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03630418 > 25_R_30_24_27_26 > -3.47082 > 9.87166e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03630418-4163 $$$$ ZINC03630420 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -14.6160 5.6230 -1.4670 C 0 0 0 0 0 0 -14.7075 4.3975 -2.1540 C 0 0 0 0 0 0 -14.2748 3.2084 -1.5359 C 0 0 0 0 0 0 -13.7481 3.2371 -0.2269 C 0 0 0 0 0 0 -13.6612 4.4682 0.4578 C 0 0 0 0 0 0 -14.0924 5.6577 -0.1605 C 0 0 0 0 0 0 -13.2699 1.9507 0.4390 C 0 0 0 0 0 0 -11.9375 1.4933 -0.0416 N 0 0 0 0 0 0 -10.8672 2.2004 0.4402 C 0 0 0 0 0 0 -10.9466 3.0659 1.3176 O 0 0 0 0 0 0 -9.5149 1.8757 -0.1249 C 0 0 0 0 0 0 -8.3495 2.5650 0.2739 C 0 0 0 0 0 0 -7.1018 2.2217 -0.2864 C 0 0 0 0 0 0 -7.0078 1.1793 -1.2406 C 0 0 0 0 0 0 -8.1809 0.5048 -1.6441 C 0 0 0 0 0 0 -9.4221 0.8574 -1.0803 C 0 0 0 0 0 0 -10.6048 0.2025 -1.4582 N 0 0 0 0 0 0 -10.5433 -0.5319 -2.1491 H 0 0 0 0 0 0 -11.8476 0.4798 -0.9858 C 0 0 0 0 0 0 -13.0782 -0.4585 -1.6125 S 0 0 0 0 0 0 -5.6929 0.8096 -1.8635 C 0 0 0 0 0 0 -5.6383 0.3367 -2.9964 O 0 0 0 0 0 0 -4.6195 0.9661 -1.0854 N 0 0 0 0 0 0 -3.2522 0.6531 -1.4640 C 0 0 0 0 0 0 -2.3150 1.6478 -0.7721 C 0 0 2 0 0 0 -2.4904 2.6579 -1.1491 H 0 0 0 0 0 0 -0.8294 1.3062 -0.8762 C 0 0 0 0 0 0 -0.2377 1.8471 0.4202 C 0 0 0 0 0 0 -1.4517 2.3008 1.2341 C 0 0 0 0 0 0 -2.5517 1.6396 0.6274 O 0 0 0 0 0 0 -14.9478 6.5352 -1.9412 H 0 0 0 0 0 0 -15.1118 4.3679 -3.1554 H 0 0 0 0 0 0 -14.3563 2.2745 -2.0723 H 0 0 0 0 0 0 -13.2533 4.5066 1.4581 H 0 0 0 0 0 0 -14.0195 6.5968 0.3684 H 0 0 0 0 0 0 -14.0612 1.2083 0.3482 H 0 0 0 0 0 0 -13.2335 2.1111 1.5187 H 0 0 0 0 0 0 -8.4134 3.3609 1.0035 H 0 0 0 0 0 0 -6.2234 2.7737 0.0173 H 0 0 0 0 0 0 -8.1153 -0.2787 -2.3870 H 0 0 0 0 0 0 -4.7443 1.3153 -0.1469 H 0 0 0 0 0 0 -3.1153 0.6991 -2.5463 H 0 0 0 0 0 0 -3.0325 -0.3687 -1.1527 H 0 0 0 0 0 0 -0.3700 1.7392 -1.7654 H 0 0 0 0 0 0 -0.6852 0.2258 -0.9186 H 0 0 0 0 0 0 0.3077 1.0609 0.9435 H 0 0 0 0 0 0 0.4521 2.6739 0.2473 H 0 0 0 0 0 0 -1.3677 2.0498 2.2920 H 0 0 0 0 0 0 -1.5900 3.3801 1.1507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03630420 > 25_S_30_24_27_26 > -3.47082 > 8.61651e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03630420-4164 $$$$ ZINC03631066 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.5656 5.0711 0.0251 C 0 0 0 0 0 0 -3.2002 5.3225 0.3362 C 0 0 0 0 0 0 -2.5842 4.1033 0.3947 C 0 0 0 0 0 0 -3.4866 3.1091 0.1386 O 0 0 0 0 0 0 -4.6848 3.7150 -0.0839 C 0 0 0 0 0 0 -1.1759 3.6829 0.6737 C 0 0 0 0 0 0 -1.0279 2.2394 0.6171 N 0 0 0 0 0 0 0.1112 1.5883 0.8596 C 0 0 0 0 0 0 1.1668 2.1607 1.1205 O 0 0 0 0 0 0 0.0526 0.0954 0.7155 C 0 0 0 0 0 0 -1.1250 -0.6270 1.0268 C 0 0 0 0 0 0 -1.1536 -2.0312 0.9005 C 0 0 0 0 0 0 -0.0011 -2.7257 0.4723 C 0 0 0 0 0 0 1.1639 -2.0108 0.1822 C 0 0 0 0 0 0 1.2047 -0.6084 0.3025 C 0 0 0 0 0 0 2.2883 -2.7377 -0.2294 N 0 0 0 0 0 0 3.1354 -2.2277 -0.4361 H 0 0 0 0 0 0 2.3544 -4.0858 -0.3769 C 0 0 0 0 0 0 3.8452 -4.6407 -0.8880 S 0 0 0 0 0 0 1.1965 -4.8073 -0.0900 N 0 0 0 0 0 0 0.0219 -4.2196 0.3223 C 0 0 0 0 0 0 -1.0174 -4.8336 0.5775 O 0 0 0 0 0 0 1.1981 -6.3059 -0.2296 C 0 0 0 0 0 0 0.2516 -6.8341 -1.3386 C 0 0 0 0 0 0 0.4116 -8.3533 -1.5163 C 0 0 0 0 0 0 0.1942 -9.0968 -0.1871 C 0 0 0 0 0 0 1.1420 -8.5792 0.9085 C 0 0 0 0 0 0 0.9884 -7.0620 1.1081 C 0 0 0 0 0 0 -5.3609 5.7914 -0.1030 H 0 0 0 0 0 0 -2.7255 6.2797 0.4976 H 0 0 0 0 0 0 -5.5079 3.0494 -0.3031 H 0 0 0 0 0 0 -0.8729 4.0401 1.6593 H 0 0 0 0 0 0 -0.5024 4.1435 -0.0507 H 0 0 0 0 0 0 -1.8495 1.7152 0.3597 H 0 0 0 0 0 0 -2.0116 -0.1157 1.3747 H 0 0 0 0 0 0 -2.0577 -2.5753 1.1385 H 0 0 0 0 0 0 2.1122 -0.0623 0.0824 H 0 0 0 0 0 0 2.1664 -6.6734 -0.5543 H 0 0 0 0 0 0 -0.7933 -6.6252 -1.1111 H 0 0 0 0 0 0 0.4678 -6.3346 -2.2839 H 0 0 0 0 0 0 1.4075 -8.5762 -1.9020 H 0 0 0 0 0 0 -0.2946 -8.7154 -2.2643 H 0 0 0 0 0 0 0.3441 -10.1673 -0.3320 H 0 0 0 0 0 0 -0.8404 -8.9720 0.1361 H 0 0 0 0 0 0 2.1735 -8.8130 0.6410 H 0 0 0 0 0 0 0.9437 -9.0983 1.8469 H 0 0 0 0 0 0 1.7122 -6.7195 1.8488 H 0 0 0 0 0 0 0.0019 -6.8718 1.5298 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03631066 > 4.01912 > 0.00012031 > 1 > ZINC03631066-4165 $$$$ ZINC03631121 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7828 3.4743 0.3332 C 0 0 0 0 0 0 1.6771 1.9452 0.3140 C 0 0 0 0 0 0 0.2406 1.4587 0.0762 C 0 0 0 0 0 0 0.1351 -0.0720 0.0562 C 0 0 0 0 0 0 -1.3099 -0.5564 -0.1831 C 0 0 0 0 0 0 -1.4088 -2.0415 -0.2075 N 0 0 0 0 0 0 -1.6367 -2.6446 1.0016 C 0 0 0 0 0 0 -1.7358 -2.0342 2.0703 O 0 0 0 0 0 0 -1.7682 -4.1399 1.0114 C 0 0 0 0 0 0 -2.0315 -4.8623 2.1950 C 0 0 0 0 0 0 -2.1462 -6.2671 2.1518 C 0 0 0 0 0 0 -1.9873 -6.9610 0.9274 C 0 0 0 0 0 0 -1.7384 -6.2291 -0.2542 C 0 0 0 0 0 0 -1.6278 -4.8263 -0.2005 C 0 0 0 0 0 0 -1.3747 -4.0720 -1.3576 N 0 0 0 0 0 0 -1.2686 -4.5624 -2.2344 H 0 0 0 0 0 0 -1.2548 -2.7203 -1.4085 C 0 0 0 0 0 0 -0.9311 -2.0747 -2.9139 S 0 0 0 0 0 0 -2.1227 -8.4542 0.8558 C 0 0 0 0 0 0 -2.5177 -9.0086 -0.1672 O 0 0 0 0 0 0 -1.7242 -9.1253 1.9379 N 0 0 0 0 0 0 -1.7473 -10.5721 2.0610 C 0 0 0 0 0 0 -1.2789 -11.0174 3.4100 C 0 0 0 0 0 0 -1.1272 -12.2480 3.9862 C 0 0 0 0 0 0 -0.6390 -12.0205 5.3030 C 0 0 0 0 0 0 -0.5277 -10.6658 5.4360 C 0 0 0 0 0 0 -0.9138 -10.0386 4.2916 O 0 0 0 0 0 0 1.4558 3.9045 -0.6140 H 0 0 0 0 0 0 1.1689 3.9029 1.1259 H 0 0 0 0 0 0 2.8121 3.7910 0.5030 H 0 0 0 0 0 0 2.0477 1.5475 1.2598 H 0 0 0 0 0 0 2.3317 1.5498 -0.4641 H 0 0 0 0 0 0 -0.1263 1.8592 -0.8701 H 0 0 0 0 0 0 -0.4120 1.8575 0.8543 H 0 0 0 0 0 0 0.7924 -0.4651 -0.7206 H 0 0 0 0 0 0 0.5041 -0.4694 1.0031 H 0 0 0 0 0 0 -1.9566 -0.1335 0.5885 H 0 0 0 0 0 0 -1.7103 -0.1034 -1.0903 H 0 0 0 0 0 0 -2.1518 -4.3389 3.1339 H 0 0 0 0 0 0 -2.3676 -6.8013 3.0651 H 0 0 0 0 0 0 -1.6354 -6.7545 -1.1942 H 0 0 0 0 0 0 -1.3643 -8.6149 2.7292 H 0 0 0 0 0 0 -2.7612 -10.9349 1.8844 H 0 0 0 0 0 0 -1.1151 -11.0102 1.2870 H 0 0 0 0 0 0 -1.3416 -13.1973 3.5166 H 0 0 0 0 0 0 -0.3991 -12.7551 6.0584 H 0 0 0 0 0 0 -0.2067 -10.0144 6.2368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03631121 > -10.4824 > 8.20442e-05 > 1 > ZINC03631121-4166 $$$$ ZINC03631161 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.3285 3.7756 -0.2025 C 0 0 0 0 0 0 1.3377 2.2479 -0.3269 C 0 0 0 0 0 0 -0.0099 1.6193 0.0550 C 0 0 0 0 0 0 -0.0006 0.0900 -0.0704 C 0 0 0 0 0 0 -1.3565 -0.5374 0.3141 C 0 0 0 0 0 0 -1.3466 -2.0204 0.1864 N 0 0 0 0 0 0 -0.9546 -2.7131 1.3018 C 0 0 0 0 0 0 -0.6040 -2.1798 2.3588 O 0 0 0 0 0 0 -0.9570 -4.2119 1.2179 C 0 0 0 0 0 0 -0.5823 -5.0251 2.3091 C 0 0 0 0 0 0 -0.5986 -6.4292 2.1793 C 0 0 0 0 0 0 -1.0001 -7.0308 0.9616 C 0 0 0 0 0 0 -1.3585 -6.2094 -0.1296 C 0 0 0 0 0 0 -1.3371 -4.8083 0.0099 C 0 0 0 0 0 0 -1.6911 -3.9657 -1.0562 N 0 0 0 0 0 0 -1.9513 -4.3900 -1.9354 H 0 0 0 0 0 0 -1.7061 -2.6084 -1.0186 C 0 0 0 0 0 0 -2.1525 -1.8462 -2.4354 S 0 0 0 0 0 0 -1.0072 -8.5224 0.7955 C 0 0 0 0 0 0 -0.8136 -9.0403 -0.3015 O 0 0 0 0 0 0 -1.3040 -9.2260 1.8914 N 0 0 0 0 0 0 -1.3963 -10.6757 1.9286 C 0 0 0 0 0 0 -1.4557 -11.1867 3.3556 C 0 0 0 0 0 0 -0.4470 -10.8159 4.2848 C 0 0 0 0 0 0 -0.4892 -11.2774 5.6204 C 0 0 0 0 0 0 -1.5562 -12.1103 5.9910 C 0 0 0 0 0 0 -2.5360 -12.4751 5.0913 C 0 0 0 0 0 0 -2.5177 -12.0316 3.7595 C 0 0 0 0 0 0 -3.4404 -13.2790 5.7050 O 0 0 0 0 0 0 -2.9956 -13.4151 7.0307 C 0 0 0 0 0 0 -1.8140 -12.6739 7.1979 O 0 0 0 0 0 0 2.2963 4.1943 -0.4798 H 0 0 0 0 0 0 0.5760 4.2203 -0.8545 H 0 0 0 0 0 0 1.1131 4.0875 0.8199 H 0 0 0 0 0 0 2.1259 1.8404 0.3076 H 0 0 0 0 0 0 1.5936 1.9726 -1.3511 H 0 0 0 0 0 0 -0.7953 2.0300 -0.5815 H 0 0 0 0 0 0 -0.2642 1.8982 1.0786 H 0 0 0 0 0 0 0.2581 -0.1827 -1.0945 H 0 0 0 0 0 0 0.7867 -0.3173 0.5658 H 0 0 0 0 0 0 -1.6104 -0.2334 1.3318 H 0 0 0 0 0 0 -2.1577 -0.0806 -0.2673 H 0 0 0 0 0 0 -0.2756 -4.5718 3.2421 H 0 0 0 0 0 0 -0.2884 -7.0341 3.0195 H 0 0 0 0 0 0 -1.6462 -6.6653 -1.0676 H 0 0 0 0 0 0 -1.5114 -8.7250 2.7399 H 0 0 0 0 0 0 -2.2775 -10.9939 1.3687 H 0 0 0 0 0 0 -0.5300 -11.1195 1.4336 H 0 0 0 0 0 0 0.3690 -10.1801 3.9717 H 0 0 0 0 0 0 0.2732 -11.0044 6.3351 H 0 0 0 0 0 0 -3.2972 -12.3312 3.0746 H 0 0 0 0 0 0 -2.8010 -14.4666 7.2451 H 0 0 0 0 0 0 -3.7606 -13.0437 7.7137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03631161 > 8.09238 > 7.86208e-05 > 1 > ZINC03631161-4167 $$$$ ZINC03631283 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2067 -10.6533 -3.4669 C 0 0 0 0 0 0 -1.6627 -9.9688 -4.5869 O 0 0 0 0 0 0 -0.6395 -10.5701 -5.2934 C 0 0 0 0 0 0 -0.0549 -11.8055 -4.9138 C 0 0 0 0 0 0 0.9862 -12.3717 -5.6731 C 0 0 0 0 0 0 1.4586 -11.7141 -6.8217 C 0 0 0 0 0 0 0.8884 -10.4885 -7.2090 C 0 0 0 0 0 0 -0.1538 -9.9107 -6.4525 C 0 0 0 0 0 0 -0.7442 -8.5841 -6.9142 C 0 0 0 0 0 0 -0.8107 -7.6097 -5.8372 N 0 0 0 0 0 0 -0.5500 -6.3046 -5.9419 C 0 0 0 0 0 0 -0.2743 -5.7523 -7.0046 O 0 0 0 0 0 0 -0.6965 -5.5149 -4.6736 C 0 0 0 0 0 0 -0.4078 -6.0921 -3.4128 C 0 0 0 0 0 0 -0.5365 -5.3298 -2.2335 C 0 0 0 0 0 0 -0.9452 -3.9809 -2.3076 C 0 0 0 0 0 0 -1.2135 -3.4074 -3.5562 C 0 0 0 0 0 0 -1.0894 -4.1603 -4.7397 C 0 0 0 0 0 0 -1.6061 -2.0596 -3.5894 N 0 0 0 0 0 0 -1.7864 -1.6363 -4.4887 H 0 0 0 0 0 0 -1.7624 -1.2550 -2.5066 C 0 0 0 0 0 0 -2.2361 0.3130 -2.8314 S 0 0 0 0 0 0 -1.5113 -1.8316 -1.2688 N 0 0 0 0 0 0 -1.0952 -3.1241 -1.0844 C 0 0 0 0 0 0 -0.8391 -3.6160 0.0191 O 0 0 0 0 0 0 -1.6702 -1.0196 -0.0323 C 0 0 0 0 0 0 -0.3670 -0.3590 0.3867 C 0 0 0 0 0 0 -0.1897 0.9666 0.4859 C 0 0 0 0 0 0 -2.6154 -11.6239 -3.7515 H 0 0 0 0 0 0 -1.4615 -10.7892 -2.6820 H 0 0 0 0 0 0 -3.0219 -10.0642 -3.0469 H 0 0 0 0 0 0 -0.3858 -12.3449 -4.0399 H 0 0 0 0 0 0 1.4229 -13.3132 -5.3730 H 0 0 0 0 0 0 2.2578 -12.1485 -7.4053 H 0 0 0 0 0 0 1.2599 -9.9905 -8.0931 H 0 0 0 0 0 0 -1.7541 -8.7629 -7.2843 H 0 0 0 0 0 0 -0.1689 -8.1934 -7.7559 H 0 0 0 0 0 0 -1.0845 -7.9761 -4.9377 H 0 0 0 0 0 0 -0.0751 -7.1182 -3.3386 H 0 0 0 0 0 0 -0.3152 -5.7774 -1.2741 H 0 0 0 0 0 0 -1.2918 -3.7111 -5.7027 H 0 0 0 0 0 0 -2.0108 -1.6334 0.8041 H 0 0 0 0 0 0 -2.4599 -0.2723 -0.1115 H 0 0 0 0 0 0 0.4556 -1.0206 0.6222 H 0 0 0 0 0 0 0.7588 1.3814 0.7940 H 0 0 0 0 0 0 -0.9889 1.6578 0.2577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03631283 > 0.369913 > 0.000104774 > 1 > ZINC03631283-4168 $$$$ ZINC03631285 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3770 -13.6501 -10.5445 C 0 0 0 0 0 0 -1.4281 -12.7665 -9.2970 C 0 0 0 0 0 0 -1.0340 -11.4526 -9.6642 O 0 0 0 0 0 0 -1.0156 -10.4777 -8.6912 C 0 0 0 0 0 0 -0.6340 -9.1837 -9.0932 C 0 0 0 0 0 0 -0.5853 -8.1219 -8.1703 C 0 0 0 0 0 0 -0.9279 -8.3395 -6.8150 C 0 0 0 0 0 0 -1.3003 -9.6370 -6.4061 C 0 0 0 0 0 0 -1.3485 -10.6969 -7.3323 C 0 0 0 0 0 0 -0.8861 -7.3273 -5.8181 N 0 0 0 0 0 0 -0.8487 -5.9915 -5.9590 C 0 0 0 0 0 0 -0.9578 -5.3889 -7.0246 O 0 0 0 0 0 0 -0.7794 -5.2289 -4.6674 C 0 0 0 0 0 0 -0.0300 -5.7142 -3.5677 C 0 0 0 0 0 0 0.0359 -4.9749 -2.3687 C 0 0 0 0 0 0 -0.6377 -3.7390 -2.2645 C 0 0 0 0 0 0 -1.3620 -3.2519 -3.3588 C 0 0 0 0 0 0 -1.4359 -3.9831 -4.5600 C 0 0 0 0 0 0 -2.0074 -2.0125 -3.2205 N 0 0 0 0 0 0 -2.5185 -1.6479 -4.0120 H 0 0 0 0 0 0 -2.0022 -1.2389 -2.1043 C 0 0 0 0 0 0 -2.8514 0.1947 -2.2127 S 0 0 0 0 0 0 -1.2964 -1.7326 -1.0154 N 0 0 0 0 0 0 -0.5968 -2.9106 -1.0132 C 0 0 0 0 0 0 0.0580 -3.3235 -0.0510 O 0 0 0 0 0 0 -1.2507 -0.9498 0.2490 C 0 0 0 0 0 0 -0.0406 -0.0320 0.3073 C 0 0 0 0 0 0 -0.1096 1.3036 0.4080 C 0 0 0 0 0 0 -2.0484 -13.2734 -11.3163 H 0 0 0 0 0 0 -0.3700 -13.6776 -10.9613 H 0 0 0 0 0 0 -1.6726 -14.6731 -10.3119 H 0 0 0 0 0 0 -0.7565 -13.1671 -8.5361 H 0 0 0 0 0 0 -2.4416 -12.7614 -8.8926 H 0 0 0 0 0 0 -0.3730 -9.0039 -10.1259 H 0 0 0 0 0 0 -0.2752 -7.1517 -8.5287 H 0 0 0 0 0 0 -1.5604 -9.8347 -5.3767 H 0 0 0 0 0 0 -1.6443 -11.6707 -6.9744 H 0 0 0 0 0 0 -0.9219 -7.6440 -4.8638 H 0 0 0 0 0 0 0.5138 -6.6460 -3.6362 H 0 0 0 0 0 0 0.6103 -5.3505 -1.5325 H 0 0 0 0 0 0 -1.9911 -3.5987 -5.4053 H 0 0 0 0 0 0 -1.2071 -1.6062 1.1205 H 0 0 0 0 0 0 -2.1618 -0.3794 0.4304 H 0 0 0 0 0 0 0.9294 -0.5090 0.2707 H 0 0 0 0 0 0 0.7853 1.9070 0.4508 H 0 0 0 0 0 0 -1.0613 1.8147 0.4463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03631285 > 10.6155 > 7.09777e-05 > 1 > ZINC03631285-4169 $$$$ ZINC03631289 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.3162 7.4893 -0.6669 C 0 0 0 0 0 0 -6.9717 7.0487 -0.7863 O 0 0 0 0 0 0 -6.6225 5.8500 -0.2037 C 0 0 0 0 0 0 -7.5212 5.0191 0.5060 C 0 0 0 0 0 0 -7.0799 3.8066 1.0677 C 0 0 0 0 0 0 -5.7307 3.3989 0.9339 C 0 0 0 0 0 0 -4.8291 4.2266 0.2304 C 0 0 0 0 0 0 -5.2808 5.4433 -0.3355 C 0 0 0 0 0 0 -3.4966 3.7430 0.1414 N 0 0 0 0 0 0 -2.4043 4.2811 -0.4213 C 0 0 0 0 0 0 -2.3367 5.4084 -0.9057 O 0 0 0 0 0 0 -1.1719 3.4272 -0.3313 C 0 0 0 0 0 0 -1.2489 2.0150 -0.4119 C 0 0 0 0 0 0 -0.0783 1.2320 -0.3409 C 0 0 0 0 0 0 1.1800 1.8559 -0.2004 C 0 0 0 0 0 0 1.2557 3.2523 -0.1388 C 0 0 0 0 0 0 0.0928 4.0434 -0.2066 C 0 0 0 0 0 0 2.5258 3.8367 -0.0083 N 0 0 0 0 0 0 2.5858 4.8441 0.0386 H 0 0 0 0 0 0 3.7015 3.1615 0.0673 C 0 0 0 0 0 0 5.0705 4.1006 0.2476 S 0 0 0 0 0 0 3.6244 1.7776 -0.0078 N 0 0 0 0 0 0 2.4563 1.0693 -0.1215 C 0 0 0 0 0 0 2.3936 -0.1634 -0.1634 O 0 0 0 0 0 0 4.8689 0.9652 0.0581 C 0 0 0 0 0 0 5.2580 0.6373 1.4904 C 0 0 0 0 0 0 5.3020 -0.6049 1.9941 C 0 0 0 0 0 0 -5.2257 2.2223 1.4527 O 0 0 0 0 0 0 -6.1054 1.3770 2.1806 C 0 0 0 0 0 0 -9.0087 6.7872 -1.1330 H 0 0 0 0 0 0 -8.5964 7.6363 0.3770 H 0 0 0 0 0 0 -8.4267 8.4471 -1.1753 H 0 0 0 0 0 0 -8.5583 5.2888 0.6328 H 0 0 0 0 0 0 -7.8022 3.2058 1.5975 H 0 0 0 0 0 0 -4.6160 6.0929 -0.8834 H 0 0 0 0 0 0 -3.3639 2.8433 0.5767 H 0 0 0 0 0 0 -2.2007 1.5187 -0.5414 H 0 0 0 0 0 0 -0.1446 0.1541 -0.4014 H 0 0 0 0 0 0 0.1575 5.1225 -0.1647 H 0 0 0 0 0 0 4.7745 0.0352 -0.5064 H 0 0 0 0 0 0 5.7125 1.4519 -0.4318 H 0 0 0 0 0 0 5.5186 1.4738 2.1247 H 0 0 0 0 0 0 5.5914 -0.7804 3.0200 H 0 0 0 0 0 0 5.0476 -1.4643 1.3902 H 0 0 0 0 0 0 -6.9275 1.0243 1.5563 H 0 0 0 0 0 0 -5.5576 0.5011 2.5282 H 0 0 0 0 0 0 -6.5086 1.8824 3.0593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03631289 > 8.45893 > 7.26687e-05 > 1 > ZINC03631289-4170 $$$$ ZINC03631303 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1706 0.7051 0.5429 C 0 0 0 0 0 0 -0.4801 1.3526 1.6260 O 0 0 0 0 0 0 -0.6523 2.7179 1.5590 C 0 0 0 0 0 0 -0.2021 3.5280 0.4889 C 0 0 0 0 0 0 -0.4188 4.9196 0.5027 C 0 0 0 0 0 0 -1.0923 5.5357 1.5851 C 0 0 0 0 0 0 -1.5458 4.7248 2.6514 C 0 0 0 0 0 0 -1.3211 3.3298 2.6353 C 0 0 0 0 0 0 -2.2220 5.3301 3.7559 N 0 0 0 0 0 0 -1.4152 5.7791 4.7635 C 0 0 0 0 0 0 -0.1905 5.6167 4.7941 O 0 0 0 0 0 0 -2.0806 6.4862 5.9087 C 0 0 0 0 0 0 -1.3482 7.0005 6.9999 C 0 0 0 0 0 0 -2.0195 7.6582 8.0511 C 0 0 0 0 0 0 -3.4288 7.7970 8.0247 C 0 0 0 0 0 0 -4.1523 7.2927 6.9219 C 0 0 0 0 0 0 -3.4725 6.6390 5.8762 C 0 0 0 0 0 0 -4.1660 6.1208 4.7695 N 0 0 0 0 0 0 -5.1690 6.2335 4.7362 H 0 0 0 0 0 0 -3.5985 5.4788 3.7156 C 0 0 0 0 0 0 -4.6399 4.9442 2.5229 S 0 0 0 0 0 0 -4.1612 8.5082 9.1250 C 0 0 0 0 0 0 -5.2158 9.1008 8.9087 O 0 0 0 0 0 0 -3.6305 8.3923 10.3436 N 0 0 0 0 0 0 -4.1974 8.9791 11.5449 C 0 0 0 0 0 0 -3.3465 8.7076 12.7450 C 0 0 0 0 0 0 -3.4605 9.0434 14.0654 C 0 0 0 0 0 0 -2.3262 8.4906 14.7226 C 0 0 0 0 0 0 -1.6006 7.8564 13.7548 C 0 0 0 0 0 0 -2.2079 7.9788 12.5430 O 0 0 0 0 0 0 -1.3391 6.8909 1.6703 O 0 0 0 0 0 0 -0.9524 7.7139 0.5808 C 0 0 0 0 0 0 0.2186 -0.3657 0.7407 H 0 0 0 0 0 0 1.1935 1.0637 0.4208 H 0 0 0 0 0 0 -0.3761 0.8434 -0.3909 H 0 0 0 0 0 0 0.3159 3.1059 -0.3581 H 0 0 0 0 0 0 -0.0547 5.4943 -0.3341 H 0 0 0 0 0 0 -1.6672 2.7171 3.4542 H 0 0 0 0 0 0 -0.2719 6.8964 7.0261 H 0 0 0 0 0 0 -1.4394 8.0626 8.8686 H 0 0 0 0 0 0 -5.2267 7.4138 6.8892 H 0 0 0 0 0 0 -2.7882 7.8517 10.4638 H 0 0 0 0 0 0 -4.3059 10.0560 11.4058 H 0 0 0 0 0 0 -5.1995 8.5778 11.7040 H 0 0 0 0 0 0 -4.2634 9.6176 14.5051 H 0 0 0 0 0 0 -2.0725 8.5491 15.7714 H 0 0 0 0 0 0 -0.6756 7.2971 13.7559 H 0 0 0 0 0 0 -1.2418 8.7439 0.7886 H 0 0 0 0 0 0 0.1283 7.6986 0.4342 H 0 0 0 0 0 0 -1.4488 7.4121 -0.3426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03631303 > -4.7226 > 6.82769e-05 > 1 > ZINC03631303-4171 $$$$ ZINC03631377 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1070 0.9575 -0.1290 C 0 0 0 0 0 0 -1.1260 1.6194 -0.2939 C 0 0 0 0 0 0 -1.1690 3.0267 -0.3476 C 0 0 0 0 0 0 0.0181 3.7743 -0.2347 C 0 0 0 0 0 0 1.2550 3.1143 -0.0636 C 0 0 0 0 0 0 1.2979 1.7015 -0.0160 C 0 0 0 0 0 0 2.4524 3.8859 0.0391 N 0 0 0 0 0 0 3.0251 4.2373 -1.1505 C 0 0 0 0 0 0 2.6139 3.8568 -2.2516 O 0 0 0 0 0 0 4.2440 5.1115 -1.0910 C 0 0 0 0 0 0 4.9152 5.5429 -2.2549 C 0 0 0 0 0 0 6.0556 6.3651 -2.1458 C 0 0 0 0 0 0 6.5400 6.7529 -0.8724 C 0 0 0 0 0 0 5.8535 6.3285 0.2863 C 0 0 0 0 0 0 4.7144 5.5094 0.1670 C 0 0 0 0 0 0 4.0143 5.0667 1.3022 N 0 0 0 0 0 0 4.3432 5.3587 2.2116 H 0 0 0 0 0 0 2.9087 4.2779 1.2863 C 0 0 0 0 0 0 2.2573 3.8738 2.7706 S 0 0 0 0 0 0 7.7414 7.6423 -0.7340 C 0 0 0 0 0 0 7.8673 8.3934 0.2305 O 0 0 0 0 0 0 8.6731 7.5081 -1.6808 N 0 0 0 0 0 0 9.9246 8.2435 -1.7408 C 0 0 0 0 0 0 10.2861 8.4713 -3.2119 C 0 0 1 0 0 0 9.5491 9.1232 -3.6859 H 0 0 0 0 0 0 11.6922 9.0207 -3.4477 C 0 0 0 0 0 0 12.0946 8.4301 -4.7939 C 0 0 0 0 0 0 10.9642 7.4574 -5.1377 C 0 0 0 0 0 0 10.3037 7.2309 -3.9016 O 0 0 0 0 0 0 -0.0274 5.1274 -0.2896 F 0 0 0 0 0 0 0.1398 -0.1219 -0.0883 H 0 0 0 0 0 0 -2.0392 1.0484 -0.3799 H 0 0 0 0 0 0 -2.1110 3.5386 -0.4754 H 0 0 0 0 0 0 2.2396 1.1880 0.1110 H 0 0 0 0 0 0 4.5513 5.2493 -3.2302 H 0 0 0 0 0 0 6.5451 6.7013 -3.0490 H 0 0 0 0 0 0 6.2097 6.6388 1.2595 H 0 0 0 0 0 0 8.5245 6.8362 -2.4188 H 0 0 0 0 0 0 9.8529 9.2003 -1.2196 H 0 0 0 0 0 0 10.6945 7.6574 -1.2377 H 0 0 0 0 0 0 11.7138 10.1109 -3.4390 H 0 0 0 0 0 0 12.3775 8.6670 -2.6762 H 0 0 0 0 0 0 12.2051 9.1937 -5.5646 H 0 0 0 0 0 0 13.0458 7.9036 -4.7066 H 0 0 0 0 0 0 10.2649 7.9124 -5.8412 H 0 0 0 0 0 0 11.3273 6.5262 -5.5739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03631377 > 24_R_29_23_26_25 > 3.9339 > 5.25733e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03631377-4172 $$$$ ZINC03631866 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.7569 2.0526 0.5634 C 0 0 0 0 0 0 2.3426 1.5336 0.8722 C 0 0 1 0 0 0 2.0922 1.9158 1.8638 H 0 0 0 0 0 0 1.2987 2.1097 -0.1050 C 0 0 0 0 0 0 -0.1245 1.6713 0.2740 C 0 0 0 0 0 0 -0.2365 0.1431 0.3781 C 0 0 0 0 0 0 0.8126 -0.4310 1.3527 C 0 0 2 0 0 0 0.6116 -0.0158 2.3437 H 0 0 0 0 0 0 2.2533 -0.0133 0.9569 C 0 0 1 0 0 0 2.9095 -0.3245 1.7718 H 0 0 0 0 0 0 2.7669 -0.7294 -0.3150 C 0 0 0 0 0 0 0.6965 -1.8826 1.4317 N 0 0 0 0 0 0 -0.0993 -2.5549 2.2717 C 0 0 0 0 0 0 -0.8718 -2.0099 3.0565 O 0 0 0 0 0 0 -0.0578 -4.0494 2.1412 C 0 0 0 0 0 0 1.1389 -4.7230 1.7949 C 0 0 0 0 0 0 1.1611 -6.1292 1.6929 C 0 0 0 0 0 0 -0.0112 -6.8731 1.9473 C 0 0 0 0 0 0 -1.1883 -6.2062 2.3075 C 0 0 0 0 0 0 -1.2216 -4.8022 2.4102 C 0 0 0 0 0 0 -2.3305 -6.9814 2.5640 N 0 0 0 0 0 0 -3.1779 -6.5074 2.8427 H 0 0 0 0 0 0 -2.3991 -8.3356 2.4849 C 0 0 0 0 0 0 -3.8866 -9.0105 2.8340 S 0 0 0 0 0 0 -1.2350 -8.9908 2.1109 N 0 0 0 0 0 0 -0.0406 -8.3716 1.8584 C 0 0 0 0 0 0 0.9981 -8.9648 1.5511 O 0 0 0 0 0 0 -1.1970 -10.4766 2.1345 C 0 0 0 0 0 0 -0.9458 -11.0458 3.5009 C 0 0 0 0 0 0 -1.0444 -12.3081 4.0162 C 0 0 0 0 0 0 -0.6671 -12.2163 5.3846 C 0 0 0 0 0 0 -0.3621 -10.9035 5.6044 C 0 0 0 0 0 0 -0.5242 -10.1770 4.4662 O 0 0 0 0 0 0 4.0633 1.8204 -0.4565 H 0 0 0 0 0 0 3.8052 3.1363 0.6747 H 0 0 0 0 0 0 4.4933 1.6226 1.2430 H 0 0 0 0 0 0 1.5224 1.7977 -1.1257 H 0 0 0 0 0 0 1.3507 3.1994 -0.1047 H 0 0 0 0 0 0 -0.8387 2.0478 -0.4591 H 0 0 0 0 0 0 -0.4014 2.1200 1.2291 H 0 0 0 0 0 0 -1.2403 -0.1207 0.7150 H 0 0 0 0 0 0 -0.1210 -0.3005 -0.6111 H 0 0 0 0 0 0 2.1734 -0.4779 -1.1933 H 0 0 0 0 0 0 3.8005 -0.4627 -0.5321 H 0 0 0 0 0 0 2.7532 -1.8131 -0.2077 H 0 0 0 0 0 0 1.2499 -2.4247 0.7895 H 0 0 0 0 0 0 2.0518 -4.1720 1.6188 H 0 0 0 0 0 0 2.0786 -6.6378 1.4293 H 0 0 0 0 0 0 -2.1317 -4.2916 2.6954 H 0 0 0 0 0 0 -2.1134 -10.9035 1.7271 H 0 0 0 0 0 0 -0.4427 -10.8743 1.4536 H 0 0 0 0 0 0 -1.3543 -13.1896 3.4741 H 0 0 0 0 0 0 -0.6248 -13.0100 6.1162 H 0 0 0 0 0 0 -0.0301 -10.3433 6.4667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC03631866 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > -13.9423 > 7.32286e-05 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > ZINC03631866-4173 $$$$ ZINC03631880 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.5977 3.9843 -0.4743 C 0 0 0 0 0 0 -2.3437 4.2867 0.1203 O 0 0 0 0 0 0 -1.3487 3.3357 0.0593 C 0 0 0 0 0 0 -1.4910 2.0730 -0.5627 C 0 0 0 0 0 0 -0.4195 1.1619 -0.5774 C 0 0 0 0 0 0 0.8121 1.4982 0.0315 C 0 0 0 0 0 0 0.9696 2.7557 0.6533 C 0 0 0 0 0 0 -0.1181 3.6635 0.6606 C 0 0 0 0 0 0 2.2008 3.0215 1.2224 O 0 0 0 0 0 0 2.3840 4.2737 1.8681 C 0 0 0 0 0 0 1.9486 0.6491 0.0672 N 0 0 0 0 0 0 2.1330 -0.5894 -0.4140 C 0 0 0 0 0 0 1.2596 -1.2924 -0.9179 O 0 0 0 0 0 0 3.5134 -1.1423 -0.2021 C 0 0 0 0 0 0 4.6559 -0.3063 -0.2556 C 0 0 0 0 0 0 5.9448 -0.8477 -0.0709 C 0 0 0 0 0 0 6.1019 -2.2315 0.1585 C 0 0 0 0 0 0 4.9733 -3.0587 0.1936 C 0 0 0 0 0 0 3.6817 -2.5282 0.0116 C 0 0 0 0 0 0 5.1719 -4.4312 0.4133 N 0 0 0 0 0 0 4.3633 -5.0369 0.4201 H 0 0 0 0 0 0 6.3725 -5.0329 0.6172 C 0 0 0 0 0 0 6.3207 -6.6826 0.8659 S 0 0 0 0 0 0 7.4860 -4.2052 0.6053 N 0 0 0 0 0 0 7.4509 -2.8604 0.3535 C 0 0 0 0 0 0 8.4531 -2.1426 0.2833 O 0 0 0 0 0 0 8.8409 -4.8028 0.7258 C 0 0 0 0 0 0 9.3936 -5.2491 -0.5934 C 0 0 0 0 0 0 9.6232 -4.6188 -1.7857 C 0 0 0 0 0 0 10.1452 -5.6051 -2.6676 C 0 0 0 0 0 0 10.1950 -6.7645 -1.9475 C 0 0 0 0 0 0 9.7421 -6.5621 -0.6810 O 0 0 0 0 0 0 -3.4987 3.8084 -1.5463 H 0 0 0 0 0 0 -4.0620 3.1154 -0.0060 H 0 0 0 0 0 0 -4.2724 4.8298 -0.3406 H 0 0 0 0 0 0 -2.4129 1.7754 -1.0382 H 0 0 0 0 0 0 -0.5729 0.2118 -1.0650 H 0 0 0 0 0 0 -0.0381 4.6335 1.1255 H 0 0 0 0 0 0 2.2614 5.1039 1.1710 H 0 0 0 0 0 0 1.6929 4.3972 2.7031 H 0 0 0 0 0 0 3.3962 4.3280 2.2687 H 0 0 0 0 0 0 2.7449 1.0615 0.5284 H 0 0 0 0 0 0 4.5587 0.7525 -0.4516 H 0 0 0 0 0 0 6.8124 -0.2032 -0.1136 H 0 0 0 0 0 0 2.8135 -3.1733 0.0331 H 0 0 0 0 0 0 9.5468 -4.1032 1.1768 H 0 0 0 0 0 0 8.8612 -5.6296 1.4362 H 0 0 0 0 0 0 9.4407 -3.5745 -1.9949 H 0 0 0 0 0 0 10.4466 -5.4830 -3.6978 H 0 0 0 0 0 0 10.5088 -7.7748 -2.1674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03631880 > -11.7992 > 0.000114455 > 1 > ZINC03631880-4174 $$$$ ZINC03631882 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7578 -2.1109 0.7089 C 0 0 0 0 0 0 -5.3520 -1.2898 1.7939 O 0 0 0 0 0 0 -4.4150 -0.3082 1.5560 C 0 0 0 0 0 0 -3.8207 -0.0649 0.2954 C 0 0 0 0 0 0 -2.8674 0.9589 0.1417 C 0 0 0 0 0 0 -2.4886 1.7628 1.2438 C 0 0 0 0 0 0 -3.0820 1.5268 2.5028 C 0 0 0 0 0 0 -4.0375 0.4926 2.6512 C 0 0 0 0 0 0 -2.6450 2.3760 3.5540 N 0 0 0 0 0 0 -3.0163 2.4398 4.8414 C 0 0 0 0 0 0 -3.9327 1.7976 5.3491 O 0 0 0 0 0 0 -2.2820 3.4694 5.6519 C 0 0 0 0 0 0 -0.9157 3.7565 5.4113 C 0 0 0 0 0 0 -0.2398 4.7147 6.1945 C 0 0 0 0 0 0 -0.9225 5.3860 7.2315 C 0 0 0 0 0 0 -2.2676 5.0881 7.4795 C 0 0 0 0 0 0 -2.9522 4.1340 6.7026 C 0 0 0 0 0 0 -2.9084 5.7689 8.5270 N 0 0 0 0 0 0 -3.8735 5.5438 8.7243 H 0 0 0 0 0 0 -2.3406 6.7164 9.3174 C 0 0 0 0 0 0 -3.3360 7.3767 10.4833 S 0 0 0 0 0 0 -1.0142 7.0254 9.0521 N 0 0 0 0 0 0 -0.2490 6.4086 8.0997 C 0 0 0 0 0 0 0.9483 6.6460 7.9126 O 0 0 0 0 0 0 -0.2973 7.9823 9.9342 C 0 0 0 0 0 0 0.2908 7.3224 11.1440 C 0 0 0 0 0 0 1.1481 6.2720 11.3271 C 0 0 0 0 0 0 1.3026 6.1198 12.7328 C 0 0 0 0 0 0 0.5276 7.0890 13.3031 C 0 0 0 0 0 0 -0.0930 7.8310 12.3469 O 0 0 0 0 0 0 -1.5580 2.7813 1.1715 O 0 0 0 0 0 0 -0.9566 3.0535 -0.0864 C 0 0 0 0 0 0 -6.4991 -2.8289 1.0595 H 0 0 0 0 0 0 -6.2191 -1.5227 -0.0855 H 0 0 0 0 0 0 -4.9188 -2.6763 0.3012 H 0 0 0 0 0 0 -4.0781 -0.6524 -0.5723 H 0 0 0 0 0 0 -2.4403 1.1049 -0.8380 H 0 0 0 0 0 0 -4.5030 0.2853 3.6022 H 0 0 0 0 0 0 -1.9362 3.0351 3.2717 H 0 0 0 0 0 0 -0.3692 3.2374 4.6361 H 0 0 0 0 0 0 0.8036 4.9281 6.0052 H 0 0 0 0 0 0 -3.9899 3.9027 6.9029 H 0 0 0 0 0 0 0.5025 8.4969 9.3989 H 0 0 0 0 0 0 -0.9343 8.8136 10.2370 H 0 0 0 0 0 0 1.6097 5.6878 10.5440 H 0 0 0 0 0 0 1.9041 5.3941 13.2606 H 0 0 0 0 0 0 0.3123 7.3788 14.3215 H 0 0 0 0 0 0 -0.3932 2.1945 -0.4536 H 0 0 0 0 0 0 -0.2578 3.8832 0.0205 H 0 0 0 0 0 0 -1.7002 3.3439 -0.8299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03631882 > -10.0538 > 7.32256e-05 > 1 > ZINC03631882-4175 $$$$ ZINC03631894 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.0176 7.5838 -3.6028 C 0 0 0 0 0 0 -10.6598 6.3550 -3.2834 C 0 0 0 0 0 0 -9.6665 5.4334 -3.1012 C 0 0 0 0 0 0 -8.4449 6.0172 -3.2890 O 0 0 0 0 0 0 -8.6770 7.3234 -3.5926 C 0 0 0 0 0 0 -9.6743 3.9788 -2.7521 C 0 0 0 0 0 0 -8.3280 3.4401 -2.6749 N 0 0 0 0 0 0 -8.0404 2.1628 -2.4180 C 0 0 0 0 0 0 -8.9005 1.3174 -2.1821 O 0 0 0 0 0 0 -6.5798 1.8241 -2.3527 C 0 0 0 0 0 0 -5.6339 2.4941 -3.1664 C 0 0 0 0 0 0 -4.2679 2.1503 -3.1018 C 0 0 0 0 0 0 -3.8387 1.1265 -2.2302 C 0 0 0 0 0 0 -4.7778 0.4546 -1.4386 C 0 0 0 0 0 0 -6.1442 0.7906 -1.4949 C 0 0 0 0 0 0 -4.3143 -0.5644 -0.5911 N 0 0 0 0 0 0 -4.9888 -1.0581 -0.0241 H 0 0 0 0 0 0 -3.0189 -0.9471 -0.4530 C 0 0 0 0 0 0 -2.7357 -2.1857 0.6318 S 0 0 0 0 0 0 -2.0900 -0.2700 -1.2288 N 0 0 0 0 0 0 -2.3970 0.7198 -2.1257 C 0 0 0 0 0 0 -1.5728 1.2821 -2.8542 O 0 0 0 0 0 0 -0.6437 -0.5748 -1.0677 C 0 0 0 0 0 0 -0.0380 0.1971 0.1216 C 0 0 1 0 0 0 -0.4989 -0.1135 1.0598 H 0 0 0 0 0 0 1.4794 0.0449 0.2481 C 0 0 0 0 0 0 1.8938 1.3935 0.7940 C 0 0 0 0 0 0 0.9395 2.3205 0.0534 C 0 0 0 0 0 0 -0.2821 1.5958 -0.0141 O 0 0 0 0 0 0 -10.4780 8.5385 -3.8134 H 0 0 0 0 0 0 -11.7205 6.1675 -3.1970 H 0 0 0 0 0 0 -7.7948 7.9223 -3.7701 H 0 0 0 0 0 0 -10.2447 3.4235 -3.4986 H 0 0 0 0 0 0 -10.1772 3.8311 -1.7951 H 0 0 0 0 0 0 -7.5746 4.0960 -2.8107 H 0 0 0 0 0 0 -5.9456 3.2682 -3.8534 H 0 0 0 0 0 0 -3.5500 2.6677 -3.7238 H 0 0 0 0 0 0 -6.8666 0.2643 -0.8857 H 0 0 0 0 0 0 -0.0761 -0.3386 -1.9692 H 0 0 0 0 0 0 -0.4638 -1.6437 -0.9510 H 0 0 0 0 0 0 1.7680 -0.7865 0.8919 H 0 0 0 0 0 0 1.9371 -0.1095 -0.7300 H 0 0 0 0 0 0 1.7072 1.4418 1.8676 H 0 0 0 0 0 0 2.9430 1.6287 0.6138 H 0 0 0 0 0 0 1.2948 2.5061 -0.9614 H 0 0 0 0 0 0 0.8100 3.2818 0.5513 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03631894 > 24_R_29_23_26_25 > -16.2492 > 0.000109494 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03631894-4176 $$$$ ZINC03631896 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.1174 7.5494 0.9606 C 0 0 0 0 0 0 -2.9752 6.5795 0.3712 C 0 0 0 0 0 0 -2.2144 5.4626 0.1640 C 0 0 0 0 0 0 -0.9341 5.6816 0.5897 O 0 0 0 0 0 0 -0.8932 6.9540 1.0709 C 0 0 0 0 0 0 -2.5138 4.1156 -0.4138 C 0 0 0 0 0 0 -1.3405 3.2601 -0.4119 N 0 0 0 0 0 0 -1.3109 2.0199 -0.9032 C 0 0 0 0 0 0 -2.2990 1.4639 -1.3772 O 0 0 0 0 0 0 -0.0017 1.2981 -0.7717 C 0 0 0 0 0 0 1.2301 1.9934 -0.8434 C 0 0 0 0 0 0 2.4502 1.2950 -0.7336 C 0 0 0 0 0 0 2.4470 -0.1060 -0.5621 C 0 0 0 0 0 0 1.2288 -0.7934 -0.5078 C 0 0 0 0 0 0 0.0049 -0.1052 -0.6151 C 0 0 0 0 0 0 1.2678 -2.1881 -0.3483 N 0 0 0 0 0 0 0.3926 -2.6906 -0.3115 H 0 0 0 0 0 0 2.3933 -2.9404 -0.2381 C 0 0 0 0 0 0 2.1468 -4.5860 -0.0852 S 0 0 0 0 0 0 3.5977 -2.2518 -0.2795 N 0 0 0 0 0 0 3.7157 -0.8980 -0.4373 C 0 0 0 0 0 0 4.7967 -0.3014 -0.4837 O 0 0 0 0 0 0 4.8786 -2.9807 -0.0827 C 0 0 0 0 0 0 5.3898 -2.8316 1.3647 C 0 0 2 0 0 0 5.6535 -1.7938 1.5731 H 0 0 0 0 0 0 6.5934 -3.7214 1.6908 C 0 0 0 0 0 0 6.3212 -4.1332 3.1215 C 0 0 0 0 0 0 4.8053 -4.2691 3.1098 C 0 0 0 0 0 0 4.3686 -3.1917 2.2926 O 0 0 0 0 0 0 -2.3642 8.5562 1.2661 H 0 0 0 0 0 0 -4.0227 6.6856 0.1280 H 0 0 0 0 0 0 0.0667 7.2765 1.4492 H 0 0 0 0 0 0 -2.8805 4.2260 -1.4357 H 0 0 0 0 0 0 -3.3102 3.6368 0.1583 H 0 0 0 0 0 0 -0.5083 3.6422 0.0096 H 0 0 0 0 0 0 1.2524 3.0637 -0.9930 H 0 0 0 0 0 0 3.3874 1.8322 -0.7859 H 0 0 0 0 0 0 -0.9337 -0.6417 -0.5789 H 0 0 0 0 0 0 4.8215 -4.0348 -0.3472 H 0 0 0 0 0 0 5.6401 -2.6059 -0.7695 H 0 0 0 0 0 0 6.6059 -4.6076 1.0547 H 0 0 0 0 0 0 7.5458 -3.2051 1.5676 H 0 0 0 0 0 0 6.6214 -3.3410 3.8087 H 0 0 0 0 0 0 6.8297 -5.0534 3.4099 H 0 0 0 0 0 0 4.3659 -4.2224 4.1065 H 0 0 0 0 0 0 4.5056 -5.2106 2.6464 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03631896 > 24_S_29_23_26_25 > -16.0831 > 9.31221e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC03631896-4177 $$$$ ZINC03631907 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3464 7.3123 1.5814 C 0 0 0 0 0 0 -3.5376 6.0550 0.7579 C 0 0 0 0 0 0 -4.7375 5.8512 0.0482 C 0 0 0 0 0 0 -4.9100 4.6851 -0.7202 C 0 0 0 0 0 0 -3.8883 3.7184 -0.7815 C 0 0 0 0 0 0 -2.6815 3.9095 -0.0659 C 0 0 0 0 0 0 -2.5137 5.0876 0.6941 C 0 0 0 0 0 0 -1.5958 2.9926 -0.0919 N 0 0 0 0 0 0 -1.5696 1.7084 -0.4860 C 0 0 0 0 0 0 -2.5531 1.0448 -0.8073 O 0 0 0 0 0 0 -0.2193 1.0578 -0.3990 C 0 0 0 0 0 0 0.9624 1.7769 -0.7033 C 0 0 0 0 0 0 2.2203 1.1439 -0.6297 C 0 0 0 0 0 0 2.3052 -0.2162 -0.2619 C 0 0 0 0 0 0 1.1345 -0.9299 0.0205 C 0 0 0 0 0 0 -0.1267 -0.3073 -0.0492 C 0 0 0 0 0 0 1.2584 -2.2837 0.3719 N 0 0 0 0 0 0 0.4162 -2.8060 0.5670 H 0 0 0 0 0 0 2.4273 -2.9652 0.4852 C 0 0 0 0 0 0 2.2959 -4.5710 0.9266 S 0 0 0 0 0 0 3.5857 -2.2510 0.2183 N 0 0 0 0 0 0 3.6191 -0.9375 -0.1713 C 0 0 0 0 0 0 4.6495 -0.3206 -0.4606 O 0 0 0 0 0 0 4.9070 -2.9060 0.4075 C 0 0 0 0 0 0 5.3529 -2.8507 1.8824 C 0 0 1 0 0 0 4.6652 -3.4118 2.5160 H 0 0 0 0 0 0 6.7716 -3.3727 2.1187 C 0 0 0 0 0 0 7.2476 -2.5034 3.2615 C 0 0 0 0 0 0 6.6144 -1.1661 2.9023 C 0 0 0 0 0 0 5.3457 -1.5055 2.3568 O 0 0 0 0 0 0 -2.8571 8.0824 0.9848 H 0 0 0 0 0 0 -4.3045 7.7027 1.9261 H 0 0 0 0 0 0 -2.7311 7.1133 2.4593 H 0 0 0 0 0 0 -5.5285 6.5867 0.0868 H 0 0 0 0 0 0 -5.8283 4.5302 -1.2677 H 0 0 0 0 0 0 -4.0530 2.8423 -1.3908 H 0 0 0 0 0 0 -1.5969 5.2554 1.2405 H 0 0 0 0 0 0 -0.7203 3.3360 0.2658 H 0 0 0 0 0 0 0.9169 2.8125 -1.0098 H 0 0 0 0 0 0 3.1196 1.6983 -0.8617 H 0 0 0 0 0 0 -1.0289 -0.8650 0.1639 H 0 0 0 0 0 0 4.9037 -3.9378 0.0557 H 0 0 0 0 0 0 5.6793 -2.4491 -0.2133 H 0 0 0 0 0 0 6.7965 -4.4381 2.3496 H 0 0 0 0 0 0 7.3994 -3.2012 1.2431 H 0 0 0 0 0 0 8.3336 -2.4532 3.3428 H 0 0 0 0 0 0 6.8457 -2.8676 4.2079 H 0 0 0 0 0 0 7.2014 -0.6569 2.1363 H 0 0 0 0 0 0 6.5184 -0.4985 3.7590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03631907 > 25_R_30_24_27_26 > 8.65066 > 0.000101572 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03631907-4178 $$$$ ZINC03631909 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.5480 0.4353 1.3815 C 0 0 0 0 0 0 0.7380 1.4603 0.6143 C 0 0 0 0 0 0 -0.2771 1.0439 -0.2697 C 0 0 0 0 0 0 -1.0276 2.0004 -0.9778 C 0 0 0 0 0 0 -0.7629 3.3727 -0.8086 C 0 0 0 0 0 0 0.2598 3.8031 0.0638 C 0 0 0 0 0 0 1.0042 2.8351 0.7816 C 0 0 0 0 0 0 0.4564 5.2047 0.1943 N 0 0 0 0 0 0 1.4989 5.8780 0.7095 C 0 0 0 0 0 0 2.5584 5.3729 1.0744 O 0 0 0 0 0 0 1.3387 7.3710 0.7082 C 0 0 0 0 0 0 0.0809 7.9746 0.9533 C 0 0 0 0 0 0 -0.0459 9.3790 0.9633 C 0 0 0 0 0 0 1.0871 10.1905 0.7399 C 0 0 0 0 0 0 2.3331 9.5926 0.5172 C 0 0 0 0 0 0 2.4701 8.1912 0.5030 C 0 0 0 0 0 0 3.4379 10.4341 0.3091 N 0 0 0 0 0 0 4.3417 10.0096 0.1573 H 0 0 0 0 0 0 3.4074 11.7920 0.2999 C 0 0 0 0 0 0 4.8682 12.5427 -0.0072 S 0 0 0 0 0 0 2.1709 12.3792 0.5300 N 0 0 0 0 0 0 1.0092 11.6893 0.7445 C 0 0 0 0 0 0 -0.0870 12.2270 0.9336 O 0 0 0 0 0 0 2.0550 13.8588 0.6205 C 0 0 0 0 0 0 2.0192 14.3272 2.0894 C 0 0 2 0 0 0 1.1139 13.9712 2.5834 H 0 0 0 0 0 0 2.1072 15.8470 2.2574 C 0 0 0 0 0 0 2.9391 15.9908 3.5134 C 0 0 0 0 0 0 3.9128 14.8307 3.3610 C 0 0 0 0 0 0 3.1229 13.7850 2.8113 O 0 0 0 0 0 0 2.4812 0.2263 0.8579 H 0 0 0 0 0 0 1.7898 0.8019 2.3796 H 0 0 0 0 0 0 0.9981 -0.4997 1.4911 H 0 0 0 0 0 0 -0.4848 -0.0078 -0.4068 H 0 0 0 0 0 0 -1.8075 1.6797 -1.6530 H 0 0 0 0 0 0 -1.3509 4.0892 -1.3633 H 0 0 0 0 0 0 1.7820 3.1267 1.4717 H 0 0 0 0 0 0 -0.2725 5.7887 -0.1795 H 0 0 0 0 0 0 -0.7935 7.3708 1.1521 H 0 0 0 0 0 0 -1.0087 9.8342 1.1522 H 0 0 0 0 0 0 3.4366 7.7344 0.3371 H 0 0 0 0 0 0 2.8400 14.3879 0.0837 H 0 0 0 0 0 0 1.1503 14.2025 0.1153 H 0 0 0 0 0 0 2.6360 16.3013 1.4183 H 0 0 0 0 0 0 1.1283 16.3208 2.3353 H 0 0 0 0 0 0 2.3188 15.8461 4.3989 H 0 0 0 0 0 0 3.4369 16.9575 3.5932 H 0 0 0 0 0 0 4.3729 14.5346 4.3040 H 0 0 0 0 0 0 4.7068 15.0834 2.6564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03631909 > 25_S_30_24_27_26 > 8.98943 > 7.84096e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03631909-4179 $$$$ ZINC03631930 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.3731 1.1976 0.2994 C 0 0 0 0 0 0 -0.7903 1.9043 0.6602 C 0 0 0 0 0 0 -0.8389 3.3042 0.5137 C 0 0 0 0 0 0 0.2771 4.0025 0.0059 C 0 0 0 0 0 0 1.4407 3.2913 -0.3560 C 0 0 0 0 0 0 1.4881 1.8913 -0.2090 C 0 0 0 0 0 0 0.2233 5.5088 -0.1570 C 0 0 0 0 0 0 -0.3096 5.9186 -1.5371 C 0 0 0 0 0 0 -0.3524 7.3687 -1.6727 N 0 0 0 0 0 0 -0.7994 7.9999 -2.7634 C 0 0 0 0 0 0 -1.1880 7.4112 -3.7689 O 0 0 0 0 0 0 -0.7216 9.4978 -2.7239 C 0 0 0 0 0 0 -0.9229 10.2118 -1.5176 C 0 0 0 0 0 0 -0.8605 11.6205 -1.5048 C 0 0 0 0 0 0 -0.6069 12.3262 -2.7006 C 0 0 0 0 0 0 -0.4256 11.6188 -3.8950 C 0 0 0 0 0 0 -0.4851 10.2121 -3.9187 C 0 0 0 0 0 0 -0.1859 12.3560 -5.0658 N 0 0 0 0 0 0 -0.0640 11.8511 -5.9320 H 0 0 0 0 0 0 -0.0908 13.7084 -5.1406 C 0 0 0 0 0 0 0.2090 14.3359 -6.6595 S 0 0 0 0 0 0 -0.2573 14.4047 -3.9529 N 0 0 0 0 0 0 -0.5333 13.8254 -2.7420 C 0 0 0 0 0 0 -0.7351 14.4529 -1.6972 O 0 0 0 0 0 0 -0.0800 15.8809 -3.9412 C 0 0 0 0 0 0 1.4083 16.2649 -3.8208 C 0 0 1 0 0 0 1.9688 15.9190 -4.6899 H 0 0 0 0 0 0 1.6468 17.7668 -3.6515 C 0 0 0 0 0 0 2.8741 17.7996 -2.7677 C 0 0 0 0 0 0 2.6081 16.6182 -1.8446 C 0 0 0 0 0 0 1.9941 15.6434 -2.6785 O 0 0 0 0 0 0 0.4096 0.1235 0.4112 H 0 0 0 0 0 0 -1.6464 1.3717 1.0486 H 0 0 0 0 0 0 -1.7374 3.8369 0.7908 H 0 0 0 0 0 0 2.3007 3.8140 -0.7497 H 0 0 0 0 0 0 2.3800 1.3488 -0.4875 H 0 0 0 0 0 0 -0.4058 5.9257 0.6307 H 0 0 0 0 0 0 1.2235 5.9157 -0.0013 H 0 0 0 0 0 0 0.3223 5.5014 -2.3236 H 0 0 0 0 0 0 -1.3111 5.5112 -1.6893 H 0 0 0 0 0 0 0.0014 7.9355 -0.9193 H 0 0 0 0 0 0 -1.1394 9.6903 -0.5963 H 0 0 0 0 0 0 -1.0130 12.1607 -0.5802 H 0 0 0 0 0 0 -0.3509 9.6700 -4.8451 H 0 0 0 0 0 0 -0.5178 16.3501 -4.8225 H 0 0 0 0 0 0 -0.6339 16.3499 -3.1264 H 0 0 0 0 0 0 1.7878 18.2817 -4.6023 H 0 0 0 0 0 0 0.8102 18.2368 -3.1325 H 0 0 0 0 0 0 2.9954 18.7411 -2.2316 H 0 0 0 0 0 0 3.7725 17.6195 -3.3595 H 0 0 0 0 0 0 1.9077 16.8974 -1.0560 H 0 0 0 0 0 0 3.5143 16.2336 -1.3762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03631930 > 26_R_31_25_28_27 > -0.840669 > 7.60479e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC03631930-4180 $$$$ ZINC03631932 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2329 1.0387 0.1877 C 0 0 0 0 0 0 -1.4152 1.7134 -0.1726 C 0 0 0 0 0 0 -1.4225 3.1181 -0.2746 C 0 0 0 0 0 0 -0.2463 3.8532 -0.0155 C 0 0 0 0 0 0 0.9371 3.1740 0.3439 C 0 0 0 0 0 0 0.9431 1.7692 0.4455 C 0 0 0 0 0 0 -0.2518 5.3649 -0.1302 C 0 0 0 0 0 0 0.1177 5.8350 -1.5441 C 0 0 0 0 0 0 0.1054 7.2894 -1.6324 N 0 0 0 0 0 0 0.4182 7.9686 -2.7410 C 0 0 0 0 0 0 0.7146 7.4238 -3.8010 O 0 0 0 0 0 0 0.3039 9.4618 -2.6422 C 0 0 0 0 0 0 0.5994 10.1429 -1.4361 C 0 0 0 0 0 0 0.5012 11.5481 -1.3688 C 0 0 0 0 0 0 0.1176 12.2831 -2.5110 C 0 0 0 0 0 0 -0.1561 11.6095 -3.7073 C 0 0 0 0 0 0 -0.0629 10.2065 -3.7844 C 0 0 0 0 0 0 -0.5254 12.3770 -4.8239 N 0 0 0 0 0 0 -0.7149 11.8982 -5.6927 H 0 0 0 0 0 0 -0.6477 13.7295 -4.8486 C 0 0 0 0 0 0 -1.1380 14.3812 -6.3070 S 0 0 0 0 0 0 -0.3666 14.3925 -3.6620 N 0 0 0 0 0 0 0.0017 13.7793 -2.4959 C 0 0 0 0 0 0 0.2353 14.3832 -1.4436 O 0 0 0 0 0 0 -0.3931 15.8784 -3.6156 C 0 0 0 0 0 0 1.0284 16.4661 -3.7269 C 0 0 2 0 0 0 1.6246 16.1954 -2.8543 H 0 0 0 0 0 0 1.0582 17.9886 -3.8913 C 0 0 0 0 0 0 2.2229 18.1943 -4.8355 C 0 0 0 0 0 0 2.0889 16.9801 -5.7437 C 0 0 0 0 0 0 1.6994 15.9322 -4.8662 O 0 0 0 0 0 0 -0.2276 -0.0391 0.2649 H 0 0 0 0 0 0 -2.3169 1.1526 -0.3722 H 0 0 0 0 0 0 -2.3342 3.6261 -0.5546 H 0 0 0 0 0 0 1.8455 3.7251 0.5409 H 0 0 0 0 0 0 1.8507 1.2513 0.7201 H 0 0 0 0 0 0 -1.2401 5.7353 0.1459 H 0 0 0 0 0 0 0.4470 5.7756 0.5999 H 0 0 0 0 0 0 1.1078 5.4642 -1.8165 H 0 0 0 0 0 0 -0.5835 5.4236 -2.2728 H 0 0 0 0 0 0 -0.1813 7.8202 -0.8263 H 0 0 0 0 0 0 0.9174 9.5992 -0.5580 H 0 0 0 0 0 0 0.7288 12.0629 -0.4452 H 0 0 0 0 0 0 -0.2687 9.6910 -4.7129 H 0 0 0 0 0 0 -1.0365 16.3235 -4.3721 H 0 0 0 0 0 0 -0.8488 16.2232 -2.6853 H 0 0 0 0 0 0 0.1420 18.3472 -4.3623 H 0 0 0 0 0 0 1.1775 18.5135 -2.9431 H 0 0 0 0 0 0 3.1665 18.1523 -4.2900 H 0 0 0 0 0 0 2.1775 19.1391 -5.3776 H 0 0 0 0 0 0 3.0116 16.7402 -6.2726 H 0 0 0 0 0 0 1.3008 17.1356 -6.4822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03631932 > 26_S_31_25_28_27 > -0.522619 > 6.91717e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC03631932-4181 $$$$ ZINC03631933 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1850 4.0483 1.2318 C 0 0 0 0 0 0 0.7552 3.5741 0.2793 O 0 0 0 0 0 0 0.9623 2.2154 0.1898 C 0 0 0 0 0 0 1.9103 1.7755 -0.7534 C 0 0 0 0 0 0 2.1895 0.4054 -0.9165 C 0 0 0 0 0 0 1.5209 -0.5574 -0.1244 C 0 0 0 0 0 0 0.5626 -0.1211 0.8141 C 0 0 0 0 0 0 0.2861 1.2505 0.9751 C 0 0 0 0 0 0 1.7310 -1.9583 -0.2402 N 0 0 0 0 0 0 2.7438 -2.6249 -0.8194 C 0 0 0 0 0 0 3.7624 -2.1082 -1.2736 O 0 0 0 0 0 0 2.6134 -4.1201 -0.7750 C 0 0 0 0 0 0 1.3521 -4.7513 -0.9056 C 0 0 0 0 0 0 1.2526 -6.1575 -0.8755 C 0 0 0 0 0 0 2.4152 -6.9441 -0.7278 C 0 0 0 0 0 0 3.6631 -6.3190 -0.6200 C 0 0 0 0 0 0 3.7733 -4.9154 -0.6452 C 0 0 0 0 0 0 4.7981 -7.1353 -0.4890 N 0 0 0 0 0 0 5.7016 -6.6898 -0.4157 H 0 0 0 0 0 0 4.7955 -8.4931 -0.4739 C 0 0 0 0 0 0 6.2889 -9.2236 -0.3100 S 0 0 0 0 0 0 3.5582 -9.1086 -0.5888 N 0 0 0 0 0 0 2.3637 -8.4444 -0.6880 C 0 0 0 0 0 0 1.2589 -8.9955 -0.7288 O 0 0 0 0 0 0 3.4850 -10.5917 -0.6654 C 0 0 0 0 0 0 3.7349 -11.0901 -2.1026 C 0 0 1 0 0 0 4.7431 -10.8356 -2.4313 H 0 0 0 0 0 0 3.5299 -12.5952 -2.2801 C 0 0 0 0 0 0 3.0472 -12.6824 -3.7108 C 0 0 0 0 0 0 2.1702 -11.4408 -3.8068 C 0 0 0 0 0 0 2.8333 -10.4641 -3.0128 O 0 0 0 0 0 0 -1.1872 3.6707 1.0247 H 0 0 0 0 0 0 0.1032 3.7739 2.2475 H 0 0 0 0 0 0 -0.2271 5.1364 1.1844 H 0 0 0 0 0 0 2.4300 2.5007 -1.3624 H 0 0 0 0 0 0 2.9170 0.1208 -1.6619 H 0 0 0 0 0 0 0.0314 -0.8337 1.4277 H 0 0 0 0 0 0 -0.4509 1.5372 1.7090 H 0 0 0 0 0 0 1.0435 -2.5473 0.1990 H 0 0 0 0 0 0 0.4526 -4.1685 -1.0459 H 0 0 0 0 0 0 0.2868 -6.6343 -0.9758 H 0 0 0 0 0 0 4.7410 -4.4378 -0.5681 H 0 0 0 0 0 0 4.1820 -11.0697 0.0232 H 0 0 0 0 0 0 2.5204 -10.9695 -0.3228 H 0 0 0 0 0 0 4.4383 -13.1699 -2.0965 H 0 0 0 0 0 0 2.7532 -12.9632 -1.6082 H 0 0 0 0 0 0 2.5073 -13.6040 -3.9295 H 0 0 0 0 0 0 3.8888 -12.6023 -4.4002 H 0 0 0 0 0 0 1.1865 -11.6327 -3.3757 H 0 0 0 0 0 0 2.0318 -11.0985 -4.8326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03631933 > 26_R_31_25_28_27 > 7.77751 > 8.57271e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC03631933-4182 $$$$ ZINC03631936 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.2603 4.0073 1.1892 C 0 0 0 0 0 0 0.7351 3.5512 0.2851 O 0 0 0 0 0 0 0.9553 2.1950 0.1891 C 0 0 0 0 0 0 1.9585 1.7732 -0.7040 C 0 0 0 0 0 0 2.2548 0.4070 -0.8693 C 0 0 0 0 0 0 1.5477 -0.5702 -0.1300 C 0 0 0 0 0 0 0.5344 -0.1521 0.7576 C 0 0 0 0 0 0 0.2409 1.2157 0.9210 C 0 0 0 0 0 0 1.7725 -1.9682 -0.2529 N 0 0 0 0 0 0 2.8219 -2.6210 -0.7804 C 0 0 0 0 0 0 3.8623 -2.0925 -1.1660 O 0 0 0 0 0 0 2.6980 -4.1173 -0.7653 C 0 0 0 0 0 0 1.4511 -4.7529 -0.9839 C 0 0 0 0 0 0 1.3582 -6.1600 -0.9810 C 0 0 0 0 0 0 2.5142 -6.9422 -0.7715 C 0 0 0 0 0 0 3.7491 -6.3128 -0.5753 C 0 0 0 0 0 0 3.8523 -4.9084 -0.5740 C 0 0 0 0 0 0 4.8774 -7.1259 -0.3806 N 0 0 0 0 0 0 5.7734 -6.6788 -0.2485 H 0 0 0 0 0 0 4.8798 -8.4840 -0.3607 C 0 0 0 0 0 0 6.3635 -9.1970 -0.0738 S 0 0 0 0 0 0 3.6540 -9.1025 -0.5644 N 0 0 0 0 0 0 2.4725 -8.4425 -0.7633 C 0 0 0 0 0 0 1.3863 -9.0077 -0.9284 O 0 0 0 0 0 0 3.5724 -10.5851 -0.6423 C 0 0 0 0 0 0 3.5219 -11.0653 -2.1069 C 0 0 2 0 0 0 2.5993 -10.7358 -2.5868 H 0 0 0 0 0 0 3.6451 -12.5836 -2.2659 C 0 0 0 0 0 0 4.4569 -12.7158 -3.5363 C 0 0 0 0 0 0 5.4038 -11.5307 -3.4101 C 0 0 0 0 0 0 4.5984 -10.5010 -2.8525 O 0 0 0 0 0 0 -0.3058 5.0957 1.1544 H 0 0 0 0 0 0 -1.2469 3.6277 0.9204 H 0 0 0 0 0 0 -0.0284 3.7199 2.2156 H 0 0 0 0 0 0 2.5079 2.5095 -1.2721 H 0 0 0 0 0 0 3.0257 0.1366 -1.5753 H 0 0 0 0 0 0 -0.0268 -0.8759 1.3300 H 0 0 0 0 0 0 -0.5387 1.4883 1.6153 H 0 0 0 0 0 0 1.0642 -2.5669 0.1372 H 0 0 0 0 0 0 0.5590 -4.1722 -1.1721 H 0 0 0 0 0 0 0.4036 -6.6398 -1.1497 H 0 0 0 0 0 0 4.8104 -4.4273 -0.4288 H 0 0 0 0 0 0 4.3794 -11.0911 -0.1158 H 0 0 0 0 0 0 2.6853 -10.9468 -0.1185 H 0 0 0 0 0 0 4.2007 -13.0182 -1.4338 H 0 0 0 0 0 0 2.6772 -13.0824 -2.3220 H 0 0 0 0 0 0 3.8168 -12.5930 -4.4109 H 0 0 0 0 0 0 4.9772 -13.6703 -3.6188 H 0 0 0 0 0 0 5.8386 -11.2300 -4.3636 H 0 0 0 0 0 0 6.2170 -11.7584 -2.7190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03631936 > 26_S_31_25_28_27 > 7.98873 > 6.27235e-05 > 1 > 26_S_31_25_28_27 > 26_S_31_25_28_27 > ZINC03631936-4183 $$$$ ZINC03631940 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.7928 1.3961 0.3830 C 0 0 0 0 0 0 1.3686 1.8922 0.2361 C 0 0 0 0 0 0 0.8983 2.9632 1.0227 C 0 0 0 0 0 0 -0.4269 3.4175 0.8789 C 0 0 0 0 0 0 -1.3005 2.8040 -0.0448 C 0 0 0 0 0 0 -0.8183 1.7345 -0.8396 C 0 0 0 0 0 0 0.5069 1.2811 -0.6966 C 0 0 0 0 0 0 0.9553 0.2582 -1.4623 F 0 0 0 0 0 0 -2.6185 3.3308 -0.1435 N 0 0 0 0 0 0 -3.7148 2.7847 -0.6962 C 0 0 0 0 0 0 -3.7868 1.6388 -1.1341 O 0 0 0 0 0 0 -4.9408 3.6497 -0.6408 C 0 0 0 0 0 0 -4.8545 5.0560 -0.7869 C 0 0 0 0 0 0 -6.0195 5.8494 -0.7461 C 0 0 0 0 0 0 -7.2814 5.2415 -0.5722 C 0 0 0 0 0 0 -7.3667 3.8496 -0.4492 C 0 0 0 0 0 0 -6.2092 3.0483 -0.4847 C 0 0 0 0 0 0 -8.6406 3.2804 -0.2923 N 0 0 0 0 0 0 -8.7088 2.2761 -0.2082 H 0 0 0 0 0 0 -9.8127 3.9655 -0.2654 C 0 0 0 0 0 0 -11.1922 3.0437 -0.0703 S 0 0 0 0 0 0 -9.7246 5.3433 -0.3955 N 0 0 0 0 0 0 -8.5516 6.0408 -0.5201 C 0 0 0 0 0 0 -8.4732 7.2724 -0.5742 O 0 0 0 0 0 0 -10.9710 6.1516 -0.4607 C 0 0 0 0 0 0 -11.5498 6.1717 -1.8893 C 0 0 1 0 0 0 -11.8416 5.1689 -2.2035 H 0 0 0 0 0 0 -12.7505 7.1036 -2.0575 C 0 0 0 0 0 0 -12.6070 7.5478 -3.4962 C 0 0 0 0 0 0 -11.0946 7.6807 -3.6189 C 0 0 0 0 0 0 -10.5698 6.6272 -2.8196 O 0 0 0 0 0 0 2.7960 0.3396 0.6531 H 0 0 0 0 0 0 3.3279 1.5070 -0.5605 H 0 0 0 0 0 0 3.3350 1.9472 1.1515 H 0 0 0 0 0 0 1.5510 3.4407 1.7390 H 0 0 0 0 0 0 -0.7651 4.2396 1.4934 H 0 0 0 0 0 0 -1.4403 1.2455 -1.5738 H 0 0 0 0 0 0 -2.7734 4.2263 0.2892 H 0 0 0 0 0 0 -3.9011 5.5394 -0.9474 H 0 0 0 0 0 0 -5.9479 6.9228 -0.8584 H 0 0 0 0 0 0 -6.2818 1.9725 -0.3959 H 0 0 0 0 0 0 -11.7237 5.7963 0.2434 H 0 0 0 0 0 0 -10.8073 7.1787 -0.1309 H 0 0 0 0 0 0 -13.7007 6.6098 -1.8522 H 0 0 0 0 0 0 -12.6667 7.9679 -1.3970 H 0 0 0 0 0 0 -13.1361 8.4750 -3.7173 H 0 0 0 0 0 0 -12.9720 6.7718 -4.1704 H 0 0 0 0 0 0 -10.7594 8.6333 -3.2058 H 0 0 0 0 0 0 -10.7462 7.6149 -4.6499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03631940 > 26_R_31_25_28_27 > 9.42646 > 0.000118886 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC03631940-4184 $$$$ ZINC03631944 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.2567 6.6352 -2.1842 C 0 0 0 0 0 0 -10.2638 7.9268 -2.7478 C 0 0 0 0 0 0 -9.7195 8.1416 -4.0278 C 0 0 0 0 0 0 -9.1686 7.0643 -4.7466 C 0 0 0 0 0 0 -9.1596 5.7719 -4.1852 C 0 0 0 0 0 0 -9.7017 5.5525 -2.8996 C 0 0 0 0 0 0 -9.6899 4.1610 -2.2925 C 0 0 0 0 0 0 -8.3566 3.5832 -2.3132 N 0 0 0 0 0 0 -8.0948 2.2978 -2.0609 C 0 0 0 0 0 0 -8.9630 1.4843 -1.7547 O 0 0 0 0 0 0 -6.6452 1.9111 -2.0923 C 0 0 0 0 0 0 -5.7388 2.5329 -2.9852 C 0 0 0 0 0 0 -4.3836 2.1441 -3.0103 C 0 0 0 0 0 0 -3.9268 1.1229 -2.1496 C 0 0 0 0 0 0 -4.8282 0.4981 -1.2796 C 0 0 0 0 0 0 -6.1834 0.8794 -1.2461 C 0 0 0 0 0 0 -4.3386 -0.5199 -0.4457 N 0 0 0 0 0 0 -4.9862 -0.9805 0.1776 H 0 0 0 0 0 0 -3.0494 -0.9426 -0.3907 C 0 0 0 0 0 0 -2.7296 -2.1686 0.6981 S 0 0 0 0 0 0 -2.1569 -0.3119 -1.2443 N 0 0 0 0 0 0 -2.4953 0.6695 -2.1390 C 0 0 0 0 0 0 -1.7081 1.1894 -2.9365 O 0 0 0 0 0 0 -0.7129 -0.6601 -1.1776 C 0 0 0 0 0 0 -0.0018 0.1155 -0.0508 C 0 0 1 0 0 0 -0.4041 -0.1624 0.9239 H 0 0 0 0 0 0 1.5154 -0.0811 -0.0277 C 0 0 0 0 0 0 2.0064 1.2631 0.4625 C 0 0 0 0 0 0 1.0306 2.2065 -0.2278 C 0 0 0 0 0 0 -0.2135 1.5183 -0.1990 O 0 0 0 0 0 0 -9.7267 9.3824 -4.5674 F 0 0 0 0 0 0 -10.6781 6.4836 -1.2007 H 0 0 0 0 0 0 -10.6868 8.7572 -2.2020 H 0 0 0 0 0 0 -8.7569 7.2348 -5.7304 H 0 0 0 0 0 0 -8.7428 4.9496 -4.7490 H 0 0 0 0 0 0 -10.3805 3.5290 -2.8547 H 0 0 0 0 0 0 -10.0524 4.1872 -1.2634 H 0 0 0 0 0 0 -7.5819 4.2014 -2.4915 H 0 0 0 0 0 0 -6.0727 3.3032 -3.6657 H 0 0 0 0 0 0 -3.6952 2.6243 -3.6924 H 0 0 0 0 0 0 -6.8771 0.3890 -0.5764 H 0 0 0 0 0 0 -0.2032 -0.4604 -2.1215 H 0 0 0 0 0 0 -0.5583 -1.7317 -1.0501 H 0 0 0 0 0 0 1.8241 -0.9101 0.6099 H 0 0 0 0 0 0 1.8985 -0.2657 -1.0323 H 0 0 0 0 0 0 1.8965 1.3352 1.5454 H 0 0 0 0 0 0 3.0470 1.4629 0.2058 H 0 0 0 0 0 0 1.3206 2.3650 -1.2677 H 0 0 0 0 0 0 0.9637 3.1791 0.2603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03631944 > 25_R_30_24_27_26 > -8.63879 > 8.83417e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03631944-4185 $$$$ ZINC03631946 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3905 -4.8310 -0.8530 C 0 0 0 0 0 0 -1.0633 -6.2000 -0.7895 C 0 0 0 0 0 0 -1.5836 -7.0022 0.2433 C 0 0 0 0 0 0 -2.4331 -6.4362 1.2121 C 0 0 0 0 0 0 -2.7625 -5.0674 1.1506 C 0 0 0 0 0 0 -2.2400 -4.2582 0.1191 C 0 0 0 0 0 0 -2.5902 -2.7824 0.0533 C 0 0 0 0 0 0 -1.3968 -1.9565 -0.0213 N 0 0 0 0 0 0 -1.4071 -0.6529 -0.3129 C 0 0 0 0 0 0 -2.4404 -0.0201 -0.5154 O 0 0 0 0 0 0 -0.0696 0.0279 -0.2986 C 0 0 0 0 0 0 1.1080 -0.6579 -0.6846 C 0 0 0 0 0 0 2.3527 0.0048 -0.6802 C 0 0 0 0 0 0 2.4270 1.3620 -0.3000 C 0 0 0 0 0 0 1.2596 2.0431 0.0644 C 0 0 0 0 0 0 0.0120 1.3900 0.0651 C 0 0 0 0 0 0 1.3739 3.3947 0.4280 N 0 0 0 0 0 0 0.5346 3.8950 0.6835 H 0 0 0 0 0 0 2.5284 4.1094 0.4636 C 0 0 0 0 0 0 2.3777 5.6949 0.9690 S 0 0 0 0 0 0 3.6812 3.4313 0.0923 N 0 0 0 0 0 0 3.7244 2.1162 -0.2822 C 0 0 0 0 0 0 4.7614 1.5231 -0.5975 O 0 0 0 0 0 0 4.9787 4.1537 0.0201 C 0 0 0 0 0 0 5.3158 4.5526 -1.4309 C 0 0 2 0 0 0 5.4849 3.6656 -2.0430 H 0 0 0 0 0 0 6.5323 5.4751 -1.5531 C 0 0 0 0 0 0 6.1363 6.3920 -2.6902 C 0 0 0 0 0 0 4.6428 6.5483 -2.4411 C 0 0 0 0 0 0 4.2245 5.2572 -2.0192 O 0 0 0 0 0 0 -1.2677 -8.3165 0.3041 F 0 0 0 0 0 0 -0.9937 -4.2254 -1.6553 H 0 0 0 0 0 0 -0.4160 -6.6415 -1.5328 H 0 0 0 0 0 0 -2.8307 -7.0575 2.0011 H 0 0 0 0 0 0 -3.4162 -4.6452 1.9004 H 0 0 0 0 0 0 -3.1765 -2.4867 0.9251 H 0 0 0 0 0 0 -3.2190 -2.6112 -0.8229 H 0 0 0 0 0 0 -0.5144 -2.3899 0.1965 H 0 0 0 0 0 0 1.0687 -1.6910 -0.9995 H 0 0 0 0 0 0 3.2485 -0.5242 -0.9761 H 0 0 0 0 0 0 -0.8880 1.9231 0.3410 H 0 0 0 0 0 0 5.0221 5.0305 0.6633 H 0 0 0 0 0 0 5.7845 3.5314 0.4144 H 0 0 0 0 0 0 6.6681 6.0626 -0.6441 H 0 0 0 0 0 0 7.4576 4.9308 -1.7440 H 0 0 0 0 0 0 6.3073 5.9029 -3.6500 H 0 0 0 0 0 0 6.6711 7.3420 -2.6849 H 0 0 0 0 0 0 4.0964 6.8798 -3.3244 H 0 0 0 0 0 0 4.4584 7.2616 -1.6361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03631946 > 25_S_30_24_27_26 > -8.35735 > 9.09923e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03631946-4186 $$$$ ZINC03631955 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5630 4.1569 2.9038 C 0 0 0 0 0 0 2.5585 3.1187 1.9338 O 0 0 0 0 0 0 3.5805 3.0792 1.0055 C 0 0 0 0 0 0 4.6035 4.0593 0.9345 C 0 0 0 0 0 0 5.6213 3.9675 -0.0331 C 0 0 0 0 0 0 5.6338 2.8967 -0.9431 C 0 0 0 0 0 0 4.6255 1.9184 -0.8842 C 0 0 0 0 0 0 3.5982 2.0032 0.0800 C 0 0 0 0 0 0 2.5306 0.9163 0.1081 C 0 0 0 0 0 0 1.1861 1.4685 0.1372 N 0 0 0 0 0 0 0.1244 0.9851 -0.5118 C 0 0 0 0 0 0 0.1521 -0.0455 -1.1810 O 0 0 0 0 0 0 -1.1559 1.7415 -0.3057 C 0 0 0 0 0 0 -1.1544 3.1423 -0.0948 C 0 0 0 0 0 0 -2.3681 3.8375 0.0836 C 0 0 0 0 0 0 -3.5938 3.1390 0.0404 C 0 0 0 0 0 0 -3.5939 1.7576 -0.1870 C 0 0 0 0 0 0 -2.3873 1.0531 -0.3632 C 0 0 0 0 0 0 -4.8333 1.0995 -0.2353 N 0 0 0 0 0 0 -4.8389 0.1036 -0.4031 H 0 0 0 0 0 0 -6.0468 1.6920 -0.0948 C 0 0 0 0 0 0 -7.3704 0.6775 -0.1969 S 0 0 0 0 0 0 -6.0428 3.0616 0.1227 N 0 0 0 0 0 0 -4.9133 3.8307 0.2273 C 0 0 0 0 0 0 -4.9129 5.0400 0.4799 O 0 0 0 0 0 0 -7.3357 3.7917 0.2027 C 0 0 0 0 0 0 -7.8720 4.1353 -1.2011 C 0 0 1 0 0 0 -8.0892 3.2280 -1.7659 H 0 0 0 0 0 0 -9.1248 5.0126 -1.1869 C 0 0 0 0 0 0 -8.9622 5.8195 -2.4559 C 0 0 0 0 0 0 -7.4582 6.0594 -2.4666 C 0 0 0 0 0 0 -6.8960 4.8611 -1.9455 O 0 0 0 0 0 0 1.7126 4.0270 3.5730 H 0 0 0 0 0 0 3.4676 4.1306 3.5130 H 0 0 0 0 0 0 2.4674 5.1385 2.4379 H 0 0 0 0 0 0 4.6335 4.8979 1.6127 H 0 0 0 0 0 0 6.3945 4.7208 -0.0765 H 0 0 0 0 0 0 6.4153 2.8255 -1.6862 H 0 0 0 0 0 0 4.6437 1.0999 -1.5896 H 0 0 0 0 0 0 2.6764 0.3083 1.0014 H 0 0 0 0 0 0 2.6564 0.2490 -0.7468 H 0 0 0 0 0 0 1.0667 2.2893 0.7120 H 0 0 0 0 0 0 -0.2270 3.6976 -0.0784 H 0 0 0 0 0 0 -2.3600 4.9068 0.2454 H 0 0 0 0 0 0 -2.3930 -0.0133 -0.5443 H 0 0 0 0 0 0 -8.0848 3.2321 0.7631 H 0 0 0 0 0 0 -7.2477 4.7118 0.7827 H 0 0 0 0 0 0 -10.0471 4.4314 -1.1617 H 0 0 0 0 0 0 -9.1209 5.6811 -0.3249 H 0 0 0 0 0 0 -9.5415 6.7430 -2.4582 H 0 0 0 0 0 0 -9.2541 5.2252 -3.3228 H 0 0 0 0 0 0 -7.1974 6.8857 -1.8036 H 0 0 0 0 0 0 -7.0724 6.2852 -3.4610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03631955 > 27_R_32_26_29_28 > -4.1079 > 7.44681e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC03631955-4187 $$$$ ZINC03631957 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3064 11.5942 5.7197 C 0 0 0 0 0 0 1.0932 11.0089 6.1716 O 0 0 0 0 0 0 0.8705 10.9206 7.5318 C 0 0 0 0 0 0 1.8235 11.3224 8.5026 C 0 0 0 0 0 0 1.5414 11.2097 9.8768 C 0 0 0 0 0 0 0.3049 10.6953 10.3023 C 0 0 0 0 0 0 -0.6488 10.2926 9.3506 C 0 0 0 0 0 0 -0.3744 10.3983 7.9701 C 0 0 0 0 0 0 -1.4409 9.9544 6.9765 C 0 0 0 0 0 0 -0.9075 9.0591 5.9628 N 0 0 0 0 0 0 -1.5297 7.9952 5.4498 C 0 0 0 0 0 0 -2.6797 7.6768 5.7445 O 0 0 0 0 0 0 -0.7594 7.2399 4.4059 C 0 0 0 0 0 0 0.6536 7.1533 4.4565 C 0 0 0 0 0 0 1.3591 6.4272 3.4749 C 0 0 0 0 0 0 0.6552 5.7732 2.4412 C 0 0 0 0 0 0 -0.7423 5.8451 2.4028 C 0 0 0 0 0 0 -1.4562 6.5691 3.3771 C 0 0 0 0 0 0 -1.4065 5.1739 1.3633 N 0 0 0 0 0 0 -2.4152 5.2144 1.3351 H 0 0 0 0 0 0 -0.8096 4.4566 0.3765 C 0 0 0 0 0 0 -1.8430 3.7905 -0.7553 S 0 0 0 0 0 0 0.5756 4.3817 0.4247 N 0 0 0 0 0 0 1.3554 4.9844 1.3735 C 0 0 0 0 0 0 2.5891 4.9194 1.3942 O 0 0 0 0 0 0 1.3108 3.5513 -0.5657 C 0 0 0 0 0 0 1.6906 2.1796 0.0278 C 0 0 2 0 0 0 2.4057 2.2990 0.8429 H 0 0 0 0 0 0 2.2706 1.2005 -0.9973 C 0 0 0 0 0 0 1.7090 -0.1276 -0.5376 C 0 0 0 0 0 0 0.3266 0.2849 -0.0522 C 0 0 0 0 0 0 0.5410 1.5404 0.5783 O 0 0 0 0 0 0 2.4099 12.6216 6.0716 H 0 0 0 0 0 0 3.1726 11.0124 6.0378 H 0 0 0 0 0 0 2.3097 11.6185 4.6300 H 0 0 0 0 0 0 2.7852 11.7228 8.2215 H 0 0 0 0 0 0 2.2761 11.5193 10.6060 H 0 0 0 0 0 0 0.0875 10.6087 11.3574 H 0 0 0 0 0 0 -1.5960 9.8971 9.6885 H 0 0 0 0 0 0 -1.8455 10.8381 6.4823 H 0 0 0 0 0 0 -2.2722 9.4863 7.5074 H 0 0 0 0 0 0 0.0158 9.2867 5.6254 H 0 0 0 0 0 0 1.2079 7.6315 5.2521 H 0 0 0 0 0 0 2.4378 6.3653 3.5195 H 0 0 0 0 0 0 -2.5364 6.6168 3.3466 H 0 0 0 0 0 0 2.2192 4.0616 -0.8920 H 0 0 0 0 0 0 0.7703 3.4122 -1.4999 H 0 0 0 0 0 0 3.3604 1.2174 -1.0279 H 0 0 0 0 0 0 1.9017 1.4226 -1.9996 H 0 0 0 0 0 0 2.2961 -0.5214 0.2931 H 0 0 0 0 0 0 1.6771 -0.8792 -1.3266 H 0 0 0 0 0 0 -0.1178 -0.4384 0.6317 H 0 0 0 0 0 0 -0.3531 0.4227 -0.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03631957 > 27_S_32_26_29_28 > -3.92817 > 0.00011487 > 1 > 27_S_32_26_29_28 > 27_S_32_26_29_28 > ZINC03631957-4188 $$$$ ZINC03632089 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.7095 4.9608 0.6981 C 0 0 0 0 0 0 6.8452 4.7413 -0.4058 O 0 0 0 0 0 0 5.7330 3.9453 -0.2240 C 0 0 0 0 0 0 5.4157 3.3129 1.0041 C 0 0 0 0 0 0 4.2653 2.5134 1.1225 C 0 0 0 0 0 0 3.4119 2.3350 0.0140 C 0 0 0 0 0 0 3.7248 2.9594 -1.2137 C 0 0 0 0 0 0 4.8820 3.7682 -1.3398 C 0 0 0 0 0 0 5.2417 4.4079 -2.5087 O 0 0 0 0 0 0 4.3815 4.3006 -3.6322 C 0 0 0 0 0 0 2.2447 1.5144 0.1299 N 0 0 0 0 0 0 2.4241 0.1867 -0.1480 C 0 0 0 0 0 0 3.5048 -0.3069 -0.4845 O 0 0 0 0 0 0 1.2232 -0.7070 -0.0348 C 0 0 0 0 0 0 1.2937 -2.0936 -0.2881 C 0 0 0 0 0 0 0.1371 -2.8911 -0.1668 C 0 0 0 0 0 0 -1.1005 -2.3068 0.1978 C 0 0 0 0 0 0 -1.1588 -0.9212 0.4637 C 0 0 0 0 0 0 0.0022 -0.1337 0.3417 C 0 0 0 0 0 0 -0.0257 1.2477 0.5951 N 0 0 0 0 0 0 -0.9025 1.6661 0.8725 H 0 0 0 0 0 0 1.0386 2.0865 0.5042 C 0 0 0 0 0 0 0.7501 3.6936 0.8535 S 0 0 0 0 0 0 -2.3397 -3.1400 0.3502 C 0 0 0 0 0 0 -3.2297 -2.8184 1.1341 O 0 0 0 0 0 0 -2.4332 -4.1946 -0.4618 N 0 0 0 0 0 0 -3.5605 -5.1094 -0.4924 C 0 0 0 0 0 0 -3.3471 -6.2132 -1.4792 C 0 0 0 0 0 0 -4.1044 -7.2870 -1.8570 C 0 0 0 0 0 0 -3.3560 -7.9810 -2.8481 C 0 0 0 0 0 0 -2.1942 -7.2802 -3.0040 C 0 0 0 0 0 0 -2.1718 -6.1994 -2.1771 O 0 0 0 0 0 0 7.1882 5.4505 1.5217 H 0 0 0 0 0 0 8.1511 4.0278 1.0504 H 0 0 0 0 0 0 8.5251 5.6149 0.3899 H 0 0 0 0 0 0 6.0414 3.4254 1.8751 H 0 0 0 0 0 0 4.0410 2.0406 2.0675 H 0 0 0 0 0 0 3.0596 2.8058 -2.0483 H 0 0 0 0 0 0 4.7941 4.8827 -4.4561 H 0 0 0 0 0 0 4.2950 3.2672 -3.9703 H 0 0 0 0 0 0 3.3888 4.6965 -3.4140 H 0 0 0 0 0 0 2.2354 -2.5459 -0.5686 H 0 0 0 0 0 0 0.2149 -3.9544 -0.3456 H 0 0 0 0 0 0 -2.0984 -0.4752 0.7612 H 0 0 0 0 0 0 -1.6900 -4.3789 -1.1174 H 0 0 0 0 0 0 -3.7138 -5.5294 0.5031 H 0 0 0 0 0 0 -4.4668 -4.5572 -0.7459 H 0 0 0 0 0 0 -5.0795 -7.5421 -1.4672 H 0 0 0 0 0 0 -3.6322 -8.8800 -3.3804 H 0 0 0 0 0 0 -1.3207 -7.4052 -3.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03632089 > 10.516 > 0.000107032 > 1 > ZINC03632089-4189 $$$$ ZINC03632259 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.5986 1.0926 -5.7764 C 0 0 0 0 0 0 -6.8953 0.0823 -5.0688 O 0 0 0 0 0 0 -6.4350 0.3768 -3.8041 C 0 0 0 0 0 0 -5.7505 -0.6462 -3.1195 C 0 0 0 0 0 0 -5.2450 -0.4348 -1.8227 C 0 0 0 0 0 0 -5.4145 0.8125 -1.1879 C 0 0 0 0 0 0 -6.1001 1.8410 -1.8658 C 0 0 0 0 0 0 -6.6072 1.6282 -3.1624 C 0 0 0 0 0 0 -4.8564 1.0482 0.2122 C 0 0 0 0 0 0 -3.5681 1.7941 0.2201 N 0 0 0 0 0 0 -2.4644 1.0614 -0.1302 C 0 0 0 0 0 0 -2.4722 -0.1603 -0.3099 O 0 0 0 0 0 0 -1.1652 1.7985 -0.2790 C 0 0 0 0 0 0 0.0254 1.1495 -0.6706 C 0 0 0 0 0 0 1.2211 1.8866 -0.7955 C 0 0 0 0 0 0 1.2381 3.2755 -0.5185 C 0 0 0 0 0 0 0.0391 3.9192 -0.1416 C 0 0 0 0 0 0 -1.1498 3.1742 -0.0229 C 0 0 0 0 0 0 -2.3566 3.7851 0.3528 N 0 0 0 0 0 0 -2.3513 4.7785 0.5364 H 0 0 0 0 0 0 -3.5547 3.1579 0.4781 C 0 0 0 0 0 0 -4.8292 4.1332 0.9383 S 0 0 0 0 0 0 2.4954 4.0828 -0.6620 C 0 0 0 0 0 0 2.4552 5.2771 -0.9483 O 0 0 0 0 0 0 3.6325 3.4390 -0.3919 N 0 0 0 0 0 0 4.9512 4.0448 -0.4449 C 0 0 0 0 0 0 6.0257 3.0529 -0.1298 C 0 0 0 0 0 0 7.3879 3.1442 -0.0564 C 0 0 0 0 0 0 7.8619 1.8482 0.2900 C 0 0 0 0 0 0 6.7536 1.0583 0.4033 C 0 0 0 0 0 0 5.6254 1.7763 0.1506 O 0 0 0 0 0 0 -8.5044 1.3924 -5.2477 H 0 0 0 0 0 0 -6.9720 1.9689 -5.9475 H 0 0 0 0 0 0 -7.8984 0.7068 -6.7507 H 0 0 0 0 0 0 -5.6113 -1.6046 -3.5975 H 0 0 0 0 0 0 -4.7180 -1.2347 -1.3222 H 0 0 0 0 0 0 -6.2482 2.8012 -1.3942 H 0 0 0 0 0 0 -7.1263 2.4433 -3.6421 H 0 0 0 0 0 0 -4.7239 0.0797 0.6993 H 0 0 0 0 0 0 -5.6394 1.4994 0.8198 H 0 0 0 0 0 0 0.0201 0.0888 -0.8824 H 0 0 0 0 0 0 2.1181 1.3757 -1.1163 H 0 0 0 0 0 0 0.0443 4.9836 0.0512 H 0 0 0 0 0 0 3.5963 2.4701 -0.1159 H 0 0 0 0 0 0 5.1172 4.4653 -1.4381 H 0 0 0 0 0 0 4.9957 4.8749 0.2619 H 0 0 0 0 0 0 7.9727 4.0359 -0.2310 H 0 0 0 0 0 0 8.8849 1.5329 0.4379 H 0 0 0 0 0 0 6.5964 0.0163 0.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC03632259 > -18.2729 > 0.000103861 > 1 > ZINC03632259-4190 $$$$ ZINC03635270 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.7136 0.0170 0.0818 C 0 0 0 0 0 0 -2.0320 1.4960 0.2517 C 0 0 0 0 0 0 -3.0184 1.8284 0.9028 O 0 0 0 0 0 0 -1.1722 2.3527 -0.3256 N 0 0 0 0 0 0 -1.2099 3.7732 -0.3427 C 0 0 0 0 0 0 0.0069 4.4536 -0.5718 C 0 0 0 0 0 0 0.0400 5.8617 -0.6159 C 0 0 0 0 0 0 -1.1496 6.5930 -0.4405 C 0 0 0 0 0 0 -2.3722 5.9293 -0.2313 C 0 0 0 0 0 0 -2.4038 4.5214 -0.1859 C 0 0 0 0 0 0 -1.1064 8.3836 -0.4726 S 0 0 0 0 0 0 0.1489 8.8245 -1.0969 O 0 0 0 0 0 0 -2.4082 8.8718 -0.9460 O 0 0 0 0 0 0 -1.0173 8.7815 1.1915 N 0 0 2 0 0 0 0.1897 8.4404 1.9446 C 0 0 0 0 0 0 0.2819 9.2839 3.2194 C 0 0 0 0 0 0 1.7252 8.8112 4.2048 S 0 0 0 0 0 0 1.5814 10.0099 5.5604 C 0 0 0 0 0 0 2.6831 9.7964 6.5460 C 0 0 0 0 0 0 4.0345 9.7761 6.3081 C 0 0 0 0 0 0 4.8089 9.5556 7.4846 C 0 0 0 0 0 0 4.0369 9.4133 8.6073 C 0 0 0 0 0 0 2.3395 9.5451 8.2389 S 0 0 0 0 0 0 -1.6712 -0.2487 -0.9744 H 0 0 0 0 0 0 -0.7588 -0.2260 0.5477 H 0 0 0 0 0 0 -2.4853 -0.5927 0.5532 H 0 0 0 0 0 0 -0.3662 1.9295 -0.7567 H 0 0 0 0 0 0 0.9277 3.9047 -0.7067 H 0 0 0 0 0 0 0.9697 6.3868 -0.7826 H 0 0 0 0 0 0 -3.2804 6.5025 -0.1136 H 0 0 0 0 0 0 -3.3569 4.0345 -0.0378 H 0 0 0 0 0 0 -1.8912 8.5556 1.6621 H 0 0 0 0 0 0 0.1779 7.3763 2.1840 H 0 0 0 0 0 0 1.0694 8.6207 1.3241 H 0 0 0 0 0 0 0.3558 10.3423 2.9649 H 0 0 0 0 0 0 -0.6126 9.1579 3.8303 H 0 0 0 0 0 0 1.6291 11.0226 5.1593 H 0 0 0 0 0 0 0.6099 9.8955 6.0424 H 0 0 0 0 0 0 4.4869 9.9060 5.3353 H 0 0 0 0 0 0 5.8884 9.5091 7.4636 H 0 0 0 0 0 0 4.3562 9.2369 9.6246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC03635270 > -21.3632 > 5.4716e-05 > 1 > 14_S_11_15_32 > 14_S_11_15_32 > ZINC03635270-4191 $$$$ ZINC03641390 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6621 -3.9814 -0.1351 C 0 0 0 0 0 0 4.6061 -3.1236 0.7233 C 0 0 0 0 0 0 4.3139 -1.6905 0.5998 N 0 0 0 0 0 0 3.4292 -1.0324 1.3707 C 0 0 0 0 0 0 2.7385 -1.5038 2.2746 O 0 0 0 0 0 0 3.4843 0.3282 0.8945 C 0 0 0 0 0 0 2.7444 1.3477 1.3742 C 0 0 0 0 0 0 2.7929 2.7611 0.9640 C 0 0 0 0 0 0 3.7909 3.4083 0.2832 C 0 0 0 0 0 0 3.4176 4.7331 0.0811 N 0 0 0 0 0 0 2.1528 4.9430 0.6192 C 0 0 0 0 0 0 1.7394 3.7036 1.1920 C 0 0 0 0 0 0 0.4728 3.6658 1.8211 C 0 0 0 0 0 0 -0.3433 4.8137 1.8852 C 0 0 0 0 0 0 0.0886 6.0264 1.3160 C 0 0 0 0 0 0 1.3422 6.0929 0.6807 C 0 0 0 0 0 0 4.2419 5.7375 -0.5789 C 0 0 0 0 0 0 5.0967 6.5394 0.4097 C 0 0 0 0 0 0 6.2612 6.7925 0.1148 O 0 0 0 0 0 0 4.4973 6.9164 1.5539 N 0 0 0 0 0 0 5.0112 7.6530 2.6543 C 0 0 0 0 0 0 4.2627 7.6214 3.8509 C 0 0 0 0 0 0 4.6963 8.3361 4.9844 C 0 0 0 0 0 0 5.8796 9.0951 4.9292 C 0 0 0 0 0 0 6.6272 9.1413 3.7385 C 0 0 0 0 0 0 6.1962 8.4275 2.6032 C 0 0 0 0 0 0 6.4087 9.9707 6.3173 Cl 0 0 0 0 0 0 4.4009 0.3461 -0.1279 N 0 0 0 0 0 0 4.8965 -0.8755 -0.3025 C 0 0 0 0 0 0 5.7310 -1.1801 -1.1493 O 0 0 0 0 0 0 3.8984 -5.0406 -0.0284 H 0 0 0 0 0 0 2.6212 -3.8457 0.1614 H 0 0 0 0 0 0 3.7483 -3.7303 -1.1930 H 0 0 0 0 0 0 5.6411 -3.3162 0.4348 H 0 0 0 0 0 0 4.5285 -3.4262 1.7693 H 0 0 0 0 0 0 2.0635 1.1276 2.1864 H 0 0 0 0 0 0 4.7540 3.0536 -0.0558 H 0 0 0 0 0 0 0.1272 2.7418 2.2603 H 0 0 0 0 0 0 -1.3090 4.7615 2.3701 H 0 0 0 0 0 0 -0.5462 6.9013 1.3625 H 0 0 0 0 0 0 1.6646 7.0207 0.2320 H 0 0 0 0 0 0 4.8910 5.2450 -1.3043 H 0 0 0 0 0 0 3.6032 6.4189 -1.1415 H 0 0 0 0 0 0 3.5588 6.5629 1.6653 H 0 0 0 0 0 0 3.3512 7.0446 3.9141 H 0 0 0 0 0 0 4.1220 8.3039 5.8985 H 0 0 0 0 0 0 7.5332 9.7276 3.6944 H 0 0 0 0 0 0 6.7907 8.4967 1.7048 H 0 0 0 0 0 0 4.6084 1.1500 -0.6935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 M END > ZINC03641390 > 20.8882 > 9.7701e-05 > 1 > ZINC03641390-4192 $$$$ ZINC03641415 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6809 -3.9788 -0.1492 C 0 0 0 0 0 0 4.6247 -3.1194 0.7077 C 0 0 0 0 0 0 4.3274 -1.6870 0.5877 N 0 0 0 0 0 0 3.4430 -1.0333 1.3626 C 0 0 0 0 0 0 2.7568 -1.5086 2.2679 O 0 0 0 0 0 0 3.4920 0.3283 0.8887 C 0 0 0 0 0 0 2.7502 1.3445 1.3726 C 0 0 0 0 0 0 2.7927 2.7588 0.9648 C 0 0 0 0 0 0 3.7864 3.4106 0.2820 C 0 0 0 0 0 0 3.4079 4.7344 0.0834 N 0 0 0 0 0 0 2.1440 4.9390 0.6258 C 0 0 0 0 0 0 1.7367 3.6973 1.1976 C 0 0 0 0 0 0 0.4722 3.6540 1.8306 C 0 0 0 0 0 0 -0.3477 4.7991 1.8992 C 0 0 0 0 0 0 0.0784 6.0142 1.3308 C 0 0 0 0 0 0 1.3297 6.0861 0.6918 C 0 0 0 0 0 0 4.2267 5.7427 -0.5776 C 0 0 0 0 0 0 5.0822 6.5457 0.4096 C 0 0 0 0 0 0 6.2448 6.8032 0.1112 O 0 0 0 0 0 0 4.4854 6.9187 1.5566 N 0 0 0 0 0 0 5.0005 7.6554 2.6563 C 0 0 0 0 0 0 4.2558 7.6199 3.8553 C 0 0 0 0 0 0 4.6911 8.3347 4.9882 C 0 0 0 0 0 0 5.8715 9.0970 4.9301 C 0 0 0 0 0 0 6.6152 9.1472 3.7377 C 0 0 0 0 0 0 6.1831 8.4336 2.6025 C 0 0 0 0 0 0 6.2878 9.7841 6.0189 F 0 0 0 0 0 0 4.4052 0.3511 -0.1366 N 0 0 0 0 0 0 4.9044 -0.8685 -0.3150 C 0 0 0 0 0 0 5.7371 -1.1688 -1.1650 O 0 0 0 0 0 0 3.9211 -5.0374 -0.0452 H 0 0 0 0 0 0 2.6405 -3.8472 0.1509 H 0 0 0 0 0 0 3.7628 -3.7256 -1.2069 H 0 0 0 0 0 0 5.6595 -3.3080 0.4155 H 0 0 0 0 0 0 4.5516 -3.4241 1.7533 H 0 0 0 0 0 0 2.0727 1.1206 2.1866 H 0 0 0 0 0 0 4.7496 3.0596 -0.0606 H 0 0 0 0 0 0 0.1311 2.7281 2.2693 H 0 0 0 0 0 0 -1.3117 4.7428 2.3870 H 0 0 0 0 0 0 -0.5593 6.8868 1.3808 H 0 0 0 0 0 0 1.6476 7.0158 0.2437 H 0 0 0 0 0 0 4.8750 5.2537 -1.3060 H 0 0 0 0 0 0 3.5839 6.4230 -1.1369 H 0 0 0 0 0 0 3.5485 6.5619 1.6704 H 0 0 0 0 0 0 3.3462 7.0403 3.9209 H 0 0 0 0 0 0 4.1221 8.3015 5.9053 H 0 0 0 0 0 0 7.5185 9.7372 3.6947 H 0 0 0 0 0 0 6.7748 8.5061 1.7026 H 0 0 0 0 0 0 4.6082 1.1567 -0.7014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 M END > ZINC03641415 > 20.2485 > 8.96777e-05 > 1 > ZINC03641415-4193 $$$$ ZINC03642914 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3750 -0.3936 1.7922 C 0 0 0 0 0 0 -1.7616 0.7789 1.0909 O 0 0 0 0 0 0 -0.7866 1.6978 0.7716 C 0 0 0 0 0 0 -1.1963 2.8424 0.0620 C 0 0 0 0 0 0 -0.2707 3.8364 -0.3085 C 0 0 0 0 0 0 1.0973 3.6962 0.0238 C 0 0 0 0 0 0 1.5093 2.5560 0.7444 C 0 0 0 0 0 0 0.5810 1.5630 1.1131 C 0 0 0 0 0 0 2.0939 4.6586 -0.2946 N 0 0 0 0 0 0 2.0678 5.6675 -1.1848 C 0 0 0 0 0 0 1.1165 5.9072 -1.9246 O 0 0 0 0 0 0 3.3265 6.5425 -1.2860 C 0 0 1 0 0 0 3.7487 6.3493 -2.2735 H 0 0 0 0 0 0 2.9804 8.0341 -1.1950 C 0 0 0 0 0 0 4.1798 8.9155 -1.5713 C 0 0 0 0 0 0 4.0165 9.7807 -2.4281 O 0 0 0 0 0 0 5.3696 8.7545 -0.8706 N 0 0 0 0 0 0 5.6115 7.6714 -0.2033 C 0 0 0 0 0 0 4.6241 6.1516 -0.0782 S 0 0 0 0 0 0 6.7552 7.5071 0.5606 N 0 0 0 0 0 0 7.8276 8.2509 0.9002 C 0 0 0 0 0 0 8.2367 9.4038 0.1908 C 0 0 0 0 0 0 9.3719 10.1239 0.6053 C 0 0 0 0 0 0 10.1056 9.6937 1.7250 C 0 0 0 0 0 0 9.7097 8.5406 2.4292 C 0 0 0 0 0 0 8.5679 7.8082 2.0188 C 0 0 0 0 0 0 8.1177 6.6616 2.6442 O 0 0 0 0 0 0 8.8176 6.2088 3.7948 C 0 0 0 0 0 0 9.8694 11.5312 -0.2586 Cl 0 0 0 0 0 0 -0.6564 -0.9818 1.2199 H 0 0 0 0 0 0 -0.9513 -0.1528 2.7680 H 0 0 0 0 0 0 -2.2525 -1.0181 1.9594 H 0 0 0 0 0 0 -2.2372 2.9608 -0.2007 H 0 0 0 0 0 0 -0.6406 4.6993 -0.8411 H 0 0 0 0 0 0 2.5458 2.4261 1.0183 H 0 0 0 0 0 0 0.9439 0.7061 1.6589 H 0 0 0 0 0 0 2.9713 4.5621 0.1928 H 0 0 0 0 0 0 2.1550 8.2774 -1.8668 H 0 0 0 0 0 0 2.6439 8.2958 -0.1912 H 0 0 0 0 0 0 6.7993 6.6752 1.1352 H 0 0 0 0 0 0 7.6936 9.7498 -0.6755 H 0 0 0 0 0 0 10.9768 10.2494 2.0396 H 0 0 0 0 0 0 10.3022 8.2397 3.2789 H 0 0 0 0 0 0 8.3341 5.3116 4.1811 H 0 0 0 0 0 0 9.8502 5.9493 3.5573 H 0 0 0 0 0 0 8.8058 6.9564 4.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03642914 > 12_R_19_10_14_13 > -24.6127 > 0.000116896 > 1 > 12_R_19_10_14_13 > 12_R_19_10_14_13 > ZINC03642914-4194 $$$$ ZINC03645881 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.9700 5.5149 13.7994 C 0 0 0 0 0 0 -7.8118 5.9053 13.0766 O 0 0 0 0 0 0 -7.7712 5.6442 11.7247 C 0 0 0 0 0 0 -6.6228 6.0695 11.0280 C 0 0 0 0 0 0 -6.4930 5.8446 9.6441 C 0 0 0 0 0 0 -7.5180 5.1854 8.9358 C 0 0 0 0 0 0 -8.6716 4.7578 9.6222 C 0 0 0 0 0 0 -8.7997 4.9840 11.0069 C 0 0 0 0 0 0 -7.3749 4.9315 7.4485 C 0 0 0 0 0 0 -6.1957 4.1191 7.1693 N 0 0 0 0 0 0 -5.7699 3.7758 5.9294 C 0 0 0 0 0 0 -6.5260 4.2210 4.5058 S 0 0 0 0 0 0 -4.6638 2.9960 6.0499 N 0 0 0 0 0 0 -3.8437 2.4711 5.0176 C 0 0 0 0 0 0 -3.5711 1.0880 5.0101 C 0 0 0 0 0 0 -2.7271 0.5368 4.0272 C 0 0 0 0 0 0 -2.1301 1.3649 3.0560 C 0 0 0 0 0 0 -2.3766 2.7558 3.0808 C 0 0 0 0 0 0 -3.2267 3.3081 4.0620 C 0 0 0 0 0 0 -1.7064 3.6210 2.0521 C 0 0 0 0 0 0 -1.8873 4.8413 2.0630 O 0 0 0 0 0 0 -0.8921 2.9843 1.1665 N 0 0 0 0 0 0 -0.7676 1.5691 1.1936 C 0 0 0 0 0 0 -1.3156 0.7887 2.0758 N 0 0 0 0 0 0 0.0319 0.9353 0.0540 C 0 0 0 0 0 0 -0.5855 1.1494 -1.3421 C 0 0 0 0 0 0 -0.1872 2.4768 -1.9998 C 0 0 0 0 0 0 -0.6554 3.7152 -1.2262 C 0 0 0 0 0 0 -0.0957 3.7802 0.2060 C 0 0 0 0 0 0 -9.8637 6.0113 13.4189 H 0 0 0 0 0 0 -9.1143 4.4342 13.7674 H 0 0 0 0 0 0 -8.8547 5.8007 14.8449 H 0 0 0 0 0 0 -5.8353 6.5782 11.5647 H 0 0 0 0 0 0 -5.6074 6.1874 9.1283 H 0 0 0 0 0 0 -9.4649 4.2521 9.0905 H 0 0 0 0 0 0 -9.6984 4.6405 11.4953 H 0 0 0 0 0 0 -7.2971 5.8917 6.9353 H 0 0 0 0 0 0 -8.2661 4.4321 7.0648 H 0 0 0 0 0 0 -5.6773 3.8136 7.9764 H 0 0 0 0 0 0 -4.4362 2.6688 6.9738 H 0 0 0 0 0 0 -4.0216 0.4367 5.7444 H 0 0 0 0 0 0 -2.5424 -0.5277 4.0168 H 0 0 0 0 0 0 -3.4073 4.3744 4.0742 H 0 0 0 0 0 0 0.0709 -0.1398 0.2369 H 0 0 0 0 0 0 1.0724 1.2569 0.0894 H 0 0 0 0 0 0 -0.2486 0.3416 -1.9930 H 0 0 0 0 0 0 -1.6723 1.0556 -1.2977 H 0 0 0 0 0 0 0.8961 2.5120 -2.1249 H 0 0 0 0 0 0 -0.6031 2.5129 -3.0078 H 0 0 0 0 0 0 -0.3219 4.5995 -1.7715 H 0 0 0 0 0 0 -1.7452 3.7728 -1.2119 H 0 0 0 0 0 0 0.9534 3.4852 0.2316 H 0 0 0 0 0 0 -0.0636 4.8304 0.5017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03645881 > 13.3907 > 7.05424e-05 > 1 > ZINC03645881-4195 $$$$ ZINC03646330 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.6394 -2.8017 4.4860 C 0 0 0 0 0 0 -4.1862 -2.7854 3.1790 O 0 0 0 0 0 0 -3.1998 -2.6912 2.1671 C 0 0 0 0 0 0 -3.8750 -2.6903 0.7847 C 0 0 0 0 0 0 -4.8052 -1.5896 0.6148 N 0 0 0 0 0 0 -4.4066 -0.2822 0.3308 C 0 0 0 0 0 0 -5.3110 0.7506 0.2261 C 0 0 0 0 0 0 -6.7336 0.4939 0.4780 C 0 0 0 0 0 0 -7.6301 1.3345 0.4832 O 0 0 0 0 0 0 -7.0604 -0.8242 0.7523 N 0 0 0 0 0 0 -8.0312 -1.0311 0.9234 H 0 0 0 0 0 0 -6.1737 -1.8805 0.8260 C 0 0 0 0 0 0 -6.6122 -3.0029 1.0660 O 0 0 0 0 0 0 -4.9005 2.2070 -0.0923 C 0 0 1 0 0 0 -5.2780 2.8374 0.7143 H 0 0 0 0 0 0 -3.3888 2.3069 -0.0597 C 0 0 0 0 0 0 -2.5816 1.2516 0.0548 C 0 0 0 0 0 0 -3.0347 -0.0458 0.1722 N 0 0 0 0 0 0 -1.1943 1.6799 0.1215 C 0 0 0 0 0 0 0.0031 0.9506 0.2244 C 0 0 0 0 0 0 1.2152 1.6773 0.2689 C 0 0 0 0 0 0 1.2154 3.0936 0.2109 C 0 0 0 0 0 0 0.0021 3.8118 0.1064 C 0 0 0 0 0 0 -1.1943 3.0760 0.0622 C 0 0 0 0 0 0 -2.5911 3.5466 -0.0429 C 0 0 0 0 0 0 -2.9946 4.7081 -0.0782 O 0 0 0 0 0 0 -5.4607 2.7049 -1.4210 C 0 0 0 0 0 0 -5.1704 2.0180 -2.6202 C 0 0 0 0 0 0 -5.6858 2.4791 -3.8472 C 0 0 0 0 0 0 -6.4962 3.6335 -3.8834 C 0 0 0 0 0 0 -6.7838 4.3209 -2.6891 C 0 0 0 0 0 0 -6.2689 3.8602 -1.4622 C 0 0 0 0 0 0 -7.1652 4.2496 -5.4009 S 0 0 0 0 0 0 -6.7152 3.1066 -6.7349 C 0 0 0 0 0 0 -4.4442 -2.8759 5.2175 H 0 0 0 0 0 0 -2.9775 -3.6571 4.6272 H 0 0 0 0 0 0 -3.0813 -1.8876 4.6925 H 0 0 0 0 0 0 -2.5142 -3.5370 2.2377 H 0 0 0 0 0 0 -2.6102 -1.7843 2.3081 H 0 0 0 0 0 0 -4.3903 -3.6329 0.5939 H 0 0 0 0 0 0 -3.1464 -2.5988 -0.0203 H 0 0 0 0 0 0 -2.3743 -0.7984 0.2895 H 0 0 0 0 0 0 0.0029 -0.1281 0.2672 H 0 0 0 0 0 0 2.1539 1.1478 0.3474 H 0 0 0 0 0 0 2.1523 3.6314 0.2461 H 0 0 0 0 0 0 -0.0128 4.8918 0.0604 H 0 0 0 0 0 0 -4.5488 1.1345 -2.6053 H 0 0 0 0 0 0 -5.4483 1.9372 -4.7482 H 0 0 0 0 0 0 -7.4029 5.2056 -2.7138 H 0 0 0 0 0 0 -6.5004 4.3992 -0.5547 H 0 0 0 0 0 0 -7.1392 3.4515 -7.6779 H 0 0 0 0 0 0 -5.6322 3.0539 -6.8470 H 0 0 0 0 0 0 -7.1017 2.1079 -6.5311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03646330 > 14_R_7_16_27_15 > 20.4282 > 5.33558e-05 > 1 > 14_R_7_16_27_15 > 14_R_7_16_27_15 > ZINC03646330-4196 $$$$ ZINC03646345 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -3.1571 5.6587 -3.0693 C 0 0 0 0 0 0 -2.7535 6.3496 -1.8986 O 0 0 0 0 0 0 -3.0825 7.7311 -1.9391 C 0 0 0 0 0 0 -2.5546 8.3974 -0.6610 C 0 0 0 0 0 0 -1.1196 8.6141 -0.6783 N 0 0 0 0 0 0 -0.1919 7.6389 -0.3126 C 0 0 0 0 0 0 1.1513 7.9131 -0.1980 C 0 0 0 0 0 0 1.6453 9.2503 -0.5454 C 0 0 0 0 0 0 2.8189 9.6147 -0.5252 O 0 0 0 0 0 0 0.6778 10.1533 -0.9620 N 0 0 0 0 0 0 0.9934 11.0744 -1.2204 H 0 0 0 0 0 0 -0.6773 9.9000 -1.0577 C 0 0 0 0 0 0 -1.4262 10.7879 -1.4589 O 0 0 0 0 0 0 2.1981 6.8489 0.2026 C 0 0 2 0 0 0 2.9746 6.8435 -0.5640 H 0 0 0 0 0 0 1.5374 5.4849 0.1716 C 0 0 0 0 0 0 0.2245 5.3063 0.0179 C 0 0 0 0 0 0 -0.6748 6.3406 -0.1308 N 0 0 0 0 0 0 -0.0822 3.8935 -0.1201 C 0 0 0 0 0 0 -1.3041 3.2209 -0.2910 C 0 0 0 0 0 0 -1.2696 1.8115 -0.3987 C 0 0 0 0 0 0 -0.0399 1.1085 -0.3360 C 0 0 0 0 0 0 1.1806 1.8018 -0.1643 C 0 0 0 0 0 0 1.1300 3.2022 -0.0577 C 0 0 0 0 0 0 2.2231 4.1811 0.1192 C 0 0 0 0 0 0 3.4320 3.9599 0.1792 O 0 0 0 0 0 0 2.8306 7.1306 1.5608 C 0 0 0 0 0 0 4.2270 7.3008 1.6731 C 0 0 0 0 0 0 4.8105 7.5606 2.9285 C 0 0 0 0 0 0 4.0011 7.6509 4.0777 C 0 0 0 0 0 0 2.6079 7.4805 3.9716 C 0 0 0 0 0 0 2.0242 7.2204 2.7173 C 0 0 0 0 0 0 1.6139 7.5902 5.3766 Cl 0 0 0 0 0 0 -2.8835 4.6066 -2.9865 H 0 0 0 0 0 0 -4.2374 5.7154 -3.2103 H 0 0 0 0 0 0 -2.6665 6.0635 -3.9556 H 0 0 0 0 0 0 -4.1671 7.8400 -1.9865 H 0 0 0 0 0 0 -2.6671 8.2138 -2.8258 H 0 0 0 0 0 0 -2.7680 7.8013 0.2270 H 0 0 0 0 0 0 -3.0487 9.3540 -0.4825 H 0 0 0 0 0 0 -1.5896 6.1403 -0.5353 H 0 0 0 0 0 0 -2.2378 3.7622 -0.3383 H 0 0 0 0 0 0 -2.1914 1.2633 -0.5293 H 0 0 0 0 0 0 -0.0342 0.0310 -0.4197 H 0 0 0 0 0 0 2.1253 1.2787 -0.1152 H 0 0 0 0 0 0 4.8573 7.2348 0.7971 H 0 0 0 0 0 0 5.8798 7.6910 3.0092 H 0 0 0 0 0 0 4.4472 7.8502 5.0409 H 0 0 0 0 0 0 0.9541 7.0884 2.6498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 49 1 0 0 0 M END > ZINC03646345 > 14_S_7_16_27_15 > 14.7125 > 9.79713e-05 > 1 > 14_S_7_16_27_15 > 14_S_7_16_27_15 > ZINC03646345-4197 $$$$ ZINC03646368 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.0911 -6.8389 3.4542 C 0 0 0 0 0 0 2.9550 -5.7269 3.2897 O 0 0 0 0 0 0 3.5842 -5.7054 2.0211 C 0 0 0 0 0 0 4.5229 -4.4960 1.9700 C 0 0 0 0 0 0 5.1863 -4.3249 0.5925 C 0 0 0 0 0 0 6.0709 -3.1772 0.5333 N 0 0 0 0 0 0 5.6408 -1.8836 0.2307 C 0 0 0 0 0 0 6.5174 -0.8264 0.1366 C 0 0 0 0 0 0 7.9403 -1.0397 0.4264 C 0 0 0 0 0 0 8.8145 -0.1761 0.4301 O 0 0 0 0 0 0 8.2942 -2.3407 0.7489 N 0 0 0 0 0 0 9.2648 -2.5126 0.9573 H 0 0 0 0 0 0 7.4340 -3.4188 0.8202 C 0 0 0 0 0 0 7.8809 -4.5205 1.1305 O 0 0 0 0 0 0 6.0710 0.6155 -0.1985 C 0 0 2 0 0 0 6.4185 1.2620 0.6089 H 0 0 0 0 0 0 4.5565 0.6733 -0.1862 C 0 0 0 0 0 0 3.7774 -0.4027 -0.0683 C 0 0 0 0 0 0 4.2643 -1.6862 0.0650 N 0 0 0 0 0 0 2.3788 -0.0114 -0.0132 C 0 0 0 0 0 0 1.2014 -0.7722 0.0922 C 0 0 0 0 0 0 -0.0303 -0.0785 0.1235 C 0 0 0 0 0 0 -0.0690 1.3367 0.0504 C 0 0 0 0 0 0 1.1247 2.0868 -0.0556 C 0 0 0 0 0 0 2.3410 1.3836 -0.0862 C 0 0 0 0 0 0 3.7252 1.8907 -0.1873 C 0 0 0 0 0 0 4.0984 3.0620 -0.2347 O 0 0 0 0 0 0 6.6375 1.1192 -1.5223 C 0 0 0 0 0 0 6.3648 0.4280 -2.7240 C 0 0 0 0 0 0 6.8881 0.8965 -3.9450 C 0 0 0 0 0 0 7.6844 2.0564 -3.9724 C 0 0 0 0 0 0 7.9574 2.7492 -2.7785 C 0 0 0 0 0 0 7.4353 2.2831 -1.5560 C 0 0 0 0 0 0 8.1864 2.5045 -5.1468 F 0 0 0 0 0 0 1.2909 -6.8316 2.7129 H 0 0 0 0 0 0 2.6374 -7.7795 3.3709 H 0 0 0 0 0 0 1.6332 -6.8039 4.4428 H 0 0 0 0 0 0 2.8309 -5.6346 1.2348 H 0 0 0 0 0 0 4.1486 -6.6255 1.8597 H 0 0 0 0 0 0 5.2901 -4.6108 2.7373 H 0 0 0 0 0 0 3.9636 -3.5970 2.2304 H 0 0 0 0 0 0 4.4504 -4.1899 -0.1999 H 0 0 0 0 0 0 5.7499 -5.2137 0.3015 H 0 0 0 0 0 0 3.6253 -2.4497 0.2318 H 0 0 0 0 0 0 1.2312 -1.8500 0.1483 H 0 0 0 0 0 0 -0.9543 -0.6329 0.2045 H 0 0 0 0 0 0 -1.0205 1.8487 0.0762 H 0 0 0 0 0 0 1.1101 3.1663 -0.1117 H 0 0 0 0 0 0 5.7525 -0.4622 -2.7160 H 0 0 0 0 0 0 6.6812 0.3703 -4.8649 H 0 0 0 0 0 0 8.5685 3.6391 -2.8039 H 0 0 0 0 0 0 7.6529 2.8238 -0.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03646368 > 15_S_8_17_28_16 > 25.7663 > 0.000136205 > 1 > 15_S_8_17_28_16 > 15_S_8_17_28_16 > ZINC03646368-4198 $$$$ ZINC03646370 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.2470 1.1911 -5.0009 C 0 0 0 0 0 0 -0.8299 1.5142 -3.7496 O 0 0 0 0 0 0 -0.0186 1.1333 -2.6531 C 0 0 0 0 0 0 -0.7190 1.5685 -1.3621 C 0 0 0 0 0 0 0.0369 1.1139 -0.1016 C 0 0 0 0 0 0 -0.6240 1.5152 1.1254 N 0 0 0 0 0 0 -1.6318 0.7700 1.7408 C 0 0 0 0 0 0 -2.2033 1.1586 2.9314 C 0 0 0 0 0 0 -1.7965 2.4269 3.5479 C 0 0 0 0 0 0 -2.2624 2.9130 4.5760 O 0 0 0 0 0 0 -0.8135 3.1310 2.8698 N 0 0 0 0 0 0 -0.5202 4.0079 3.2698 H 0 0 0 0 0 0 -0.2089 2.7430 1.6903 C 0 0 0 0 0 0 0.6439 3.4712 1.1881 O 0 0 0 0 0 0 -3.3188 0.3535 3.6369 C 0 0 1 0 0 0 -4.1685 1.0238 3.7764 H 0 0 0 0 0 0 -3.7812 -0.7545 2.7120 C 0 0 0 0 0 0 -3.1805 -1.0530 1.5593 C 0 0 0 0 0 0 -2.0776 -0.3797 1.0770 N 0 0 0 0 0 0 -3.9041 -2.1080 0.8696 C 0 0 0 0 0 0 -3.6601 -2.7619 -0.3507 C 0 0 0 0 0 0 -4.5715 -3.7649 -0.7541 C 0 0 0 0 0 0 -5.6913 -4.0947 0.0500 C 0 0 0 0 0 0 -5.9221 -3.4273 1.2749 C 0 0 0 0 0 0 -5.0074 -2.4335 1.6629 C 0 0 0 0 0 0 -4.9922 -1.5803 2.8693 C 0 0 0 0 0 0 -5.8164 -1.5489 3.7820 O 0 0 0 0 0 0 -2.8868 -0.1960 4.9929 C 0 0 0 0 0 0 -1.7759 -1.0637 5.0898 C 0 0 0 0 0 0 -1.3803 -1.5706 6.3430 C 0 0 0 0 0 0 -2.0914 -1.2149 7.5041 C 0 0 0 0 0 0 -3.1994 -0.3525 7.4125 C 0 0 0 0 0 0 -3.5974 0.1559 6.1605 C 0 0 0 0 0 0 -1.7092 -1.7030 8.7073 F 0 0 0 0 0 0 0.7064 1.7035 -5.1370 H 0 0 0 0 0 0 -0.0841 0.1167 -5.0961 H 0 0 0 0 0 0 -0.9125 1.5023 -5.8062 H 0 0 0 0 0 0 0.9637 1.6038 -2.7239 H 0 0 0 0 0 0 0.1290 0.0522 -2.6589 H 0 0 0 0 0 0 -1.7341 1.1707 -1.3537 H 0 0 0 0 0 0 -0.8171 2.6551 -1.3618 H 0 0 0 0 0 0 0.1402 0.0299 -0.0575 H 0 0 0 0 0 0 1.0609 1.4928 -0.0850 H 0 0 0 0 0 0 -1.7178 -0.5995 0.1598 H 0 0 0 0 0 0 -2.8073 -2.5101 -0.9631 H 0 0 0 0 0 0 -4.4136 -4.2868 -1.6870 H 0 0 0 0 0 0 -6.3769 -4.8641 -0.2758 H 0 0 0 0 0 0 -6.7721 -3.6684 1.8979 H 0 0 0 0 0 0 -1.2238 -1.3461 4.2050 H 0 0 0 0 0 0 -0.5319 -2.2340 6.4200 H 0 0 0 0 0 0 -3.7425 -0.0824 8.3058 H 0 0 0 0 0 0 -4.4495 0.8180 6.1038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03646370 > 15_R_8_17_28_16 > 25.7663 > 0.000118402 > 1 > 15_R_8_17_28_16 > 15_R_8_17_28_16 > ZINC03646370-4199 $$$$ ZINC03649436 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.1754 5.2386 11.7267 C 0 0 0 0 0 0 -4.7487 5.1628 10.3023 C 0 0 0 0 0 0 -4.2280 4.1601 9.5349 C 0 0 0 0 0 0 -4.0580 4.7811 8.2658 C 0 0 0 0 0 0 -4.4369 6.0439 8.2633 N 0 0 0 0 0 0 -4.8825 6.2978 9.5655 O 0 0 0 0 0 0 -3.5443 4.1889 7.0949 N 0 0 0 0 0 0 -3.1024 2.9379 6.9043 C 0 0 0 0 0 0 -3.1638 2.0316 7.7345 O 0 0 0 0 0 0 -2.5891 2.6616 5.5191 C 0 0 0 0 0 0 -2.7778 1.3875 4.9427 C 0 0 0 0 0 0 -2.2935 1.1068 3.6504 C 0 0 0 0 0 0 -1.6080 2.0934 2.9114 C 0 0 0 0 0 0 -1.3929 3.3634 3.4982 C 0 0 0 0 0 0 -1.8774 3.6432 4.7910 C 0 0 0 0 0 0 -1.1395 1.7304 1.6202 N 0 0 0 0 0 0 -0.7088 2.4998 0.6060 C 0 0 0 0 0 0 -0.6498 3.7273 0.6306 O 0 0 0 0 0 0 -0.2817 1.7553 -0.6616 C 0 0 0 0 0 0 -0.4914 0.3523 -0.4934 O 0 0 0 0 0 0 -0.1595 -0.4836 -1.5360 C 0 0 0 0 0 0 0.3732 -0.0434 -2.7742 C 0 0 0 0 0 0 0.6837 -0.9736 -3.7860 C 0 0 0 0 0 0 0.4671 -2.3476 -3.5750 C 0 0 0 0 0 0 -0.0610 -2.7926 -2.3497 C 0 0 0 0 0 0 -0.3716 -1.8633 -1.3381 C 0 0 0 0 0 0 0.8481 -3.4830 -4.8154 Cl 0 0 0 0 0 0 -4.5984 5.9934 12.2607 H 0 0 0 0 0 0 -6.2297 5.5052 11.7980 H 0 0 0 0 0 0 -5.0318 4.2823 12.2292 H 0 0 0 0 0 0 -4.0063 3.1461 9.8336 H 0 0 0 0 0 0 -3.4977 4.8000 6.2974 H 0 0 0 0 0 0 -3.2997 0.6193 5.4969 H 0 0 0 0 0 0 -2.4579 0.1238 3.2334 H 0 0 0 0 0 0 -0.8461 4.1376 2.9810 H 0 0 0 0 0 0 -1.6794 4.6161 5.2170 H 0 0 0 0 0 0 -1.1621 0.7481 1.3861 H 0 0 0 0 0 0 0.7717 1.9687 -0.8490 H 0 0 0 0 0 0 -0.8680 2.1350 -1.4998 H 0 0 0 0 0 0 0.5544 1.0010 -2.9770 H 0 0 0 0 0 0 1.0893 -0.6338 -4.7276 H 0 0 0 0 0 0 -0.2275 -3.8473 -2.1871 H 0 0 0 0 0 0 -0.7766 -2.2140 -0.4003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03649436 > -12.5183 > 0.000133808 > 1 > ZINC03649436-4200 $$$$ ZINC03649982 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2970 -0.3506 -0.4229 C 0 0 0 0 0 0 2.3853 1.0653 -0.3821 C 0 0 0 0 0 0 1.2245 1.8630 -0.2429 C 0 0 0 0 0 0 -0.0104 1.1942 -0.1474 C 0 0 0 0 0 0 -0.0871 -0.1844 -0.1880 C 0 0 0 0 0 0 1.0455 -1.0017 -0.3253 C 0 0 0 0 0 0 -1.4348 -0.5130 -0.0702 N 0 0 0 0 0 0 -1.7991 -1.4525 -0.0686 H 0 0 0 0 0 0 -2.1651 0.6040 0.0384 C 0 0 0 0 0 0 -3.3865 0.6539 0.1567 O 0 0 0 0 0 0 -1.3281 1.6739 -0.0043 N 0 0 0 0 0 0 -1.6963 3.0977 0.0795 C 0 0 0 0 0 0 -2.3720 3.4268 1.4304 C 0 0 0 0 0 0 -2.8815 4.8756 1.4843 C 0 0 0 0 0 0 -3.1085 4.9598 -0.9566 C 0 0 0 0 0 0 -2.6074 3.5139 -1.0978 C 0 0 0 0 0 0 -4.4644 6.4856 0.4374 C 0 0 0 0 0 0 -5.5760 6.5177 1.5014 C 0 0 0 0 0 0 -6.3934 7.8226 1.4588 C 0 0 0 0 0 0 -7.5701 7.8445 2.4509 C 0 0 1 0 0 0 -7.2005 7.6871 3.4661 H 0 0 0 0 0 0 -8.3050 9.1733 2.4036 C 0 0 0 0 0 0 -9.2284 9.4454 1.3691 C 0 0 0 0 0 0 -9.9026 10.6820 1.3257 C 0 0 0 0 0 0 -9.6577 11.6533 2.3139 C 0 0 0 0 0 0 -8.7390 11.3881 3.3464 C 0 0 0 0 0 0 -8.0634 10.1521 3.3921 C 0 0 0 0 0 0 -10.3027 12.8413 2.2705 F 0 0 0 0 0 0 -8.4200 6.7665 2.1308 O 0 0 0 0 0 0 3.1974 -0.9395 -0.5299 H 0 0 0 0 0 0 3.3543 1.5388 -0.4589 H 0 0 0 0 0 0 1.3035 2.9387 -0.2132 H 0 0 0 0 0 0 0.9717 -2.0796 -0.3558 H 0 0 0 0 0 0 -0.7877 3.6959 0.0156 H 0 0 0 0 0 0 -3.2136 2.7578 1.6172 H 0 0 0 0 0 0 -1.6684 3.2521 2.2466 H 0 0 0 0 0 0 -2.0396 5.5704 1.4666 H 0 0 0 0 0 0 -3.3899 5.0270 2.4366 H 0 0 0 0 0 0 -2.2750 5.6589 -1.0487 H 0 0 0 0 0 0 -3.7909 5.1748 -1.7811 H 0 0 0 0 0 0 -2.0677 3.4004 -2.0400 H 0 0 0 0 0 0 -3.4729 2.8535 -1.1714 H 0 0 0 0 0 0 -3.7273 7.2695 0.6222 H 0 0 0 0 0 0 -4.9216 6.7183 -0.5265 H 0 0 0 0 0 0 -6.2475 5.6727 1.3398 H 0 0 0 0 0 0 -5.1668 6.3976 2.5045 H 0 0 0 0 0 0 -5.7372 8.6686 1.6703 H 0 0 0 0 0 0 -6.7791 7.9839 0.4507 H 0 0 0 0 0 0 -9.4230 8.7063 0.6049 H 0 0 0 0 0 0 -10.6100 10.8915 0.5365 H 0 0 0 0 0 0 -8.5580 12.1389 4.1020 H 0 0 0 0 0 0 -7.3618 9.9646 4.1920 H 0 0 0 0 0 0 -9.1954 6.8362 2.6726 H 0 0 0 0 0 0 -3.7975 5.1592 0.3462 N 0 3 0 0 0 0 -4.5335 4.4643 0.3796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03649982 > 20_S_29_22_19_21 > 57.4113 > 9.91303e-05 > 1 > 20_S_29_22_19_21 > 20_S_29_22_19_21 > ZINC03649982-4201 $$$$ ZINC03657466 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.2694 0.1029 -0.1617 C 0 0 0 0 0 0 4.1812 -0.5894 -0.5496 C 0 0 0 0 0 0 2.8303 0.0024 -0.5158 C 0 0 0 0 0 0 1.9081 -0.2542 -1.5559 C 0 0 0 0 0 0 0.6196 0.3133 -1.5289 C 0 0 0 0 0 0 0.2341 1.1474 -0.4640 C 0 0 0 0 0 0 1.1612 1.4371 0.5701 C 0 0 0 0 0 0 2.4436 0.8569 0.5409 C 0 0 0 0 0 0 0.8307 2.2708 1.6143 O 0 0 0 0 0 0 -0.3232 3.0717 1.3845 C 0 0 0 0 0 0 -1.4463 2.1991 0.8025 C 0 0 0 0 0 0 -1.0369 1.6746 -0.4556 O 0 0 0 0 0 0 4.2163 -1.9136 -0.9580 N 0 0 0 0 0 0 5.3817 -2.6712 -0.9951 N 0 0 0 0 0 0 5.3258 -3.9849 -1.2363 C 0 0 0 0 0 0 4.2600 -4.5717 -1.4416 O 0 0 0 0 0 0 6.6448 -4.7547 -1.2685 C 0 0 0 0 0 0 6.3867 -6.1438 -0.9174 N 0 0 0 0 0 0 6.9794 -6.8111 0.0743 C 0 0 0 0 0 0 7.9508 -6.3761 0.6884 O 0 0 0 0 0 0 6.4201 -8.1752 0.3600 C 0 0 0 0 0 0 5.0367 -8.4419 0.2214 C 0 0 0 0 0 0 4.5272 -9.7239 0.5109 C 0 0 0 0 0 0 5.3911 -10.7452 0.9496 C 0 0 0 0 0 0 6.7652 -10.4833 1.1051 C 0 0 0 0 0 0 7.2761 -9.2020 0.8166 C 0 0 0 0 0 0 4.7650 -12.3128 1.3025 Cl 0 0 0 0 0 0 6.2602 -0.3227 -0.1562 H 0 0 0 0 0 0 5.1859 1.1309 0.1609 H 0 0 0 0 0 0 2.1870 -0.8826 -2.3891 H 0 0 0 0 0 0 -0.0795 0.1060 -2.3255 H 0 0 0 0 0 0 3.1306 1.0720 1.3454 H 0 0 0 0 0 0 -0.6377 3.5168 2.3285 H 0 0 0 0 0 0 -0.0772 3.8903 0.7066 H 0 0 0 0 0 0 -1.6945 1.3822 1.4818 H 0 0 0 0 0 0 -2.3520 2.7890 0.6614 H 0 0 0 0 0 0 3.3553 -2.4347 -1.0976 H 0 0 0 0 0 0 6.2397 -2.1724 -0.8155 H 0 0 0 0 0 0 7.0629 -4.7099 -2.2741 H 0 0 0 0 0 0 7.3645 -4.2883 -0.5931 H 0 0 0 0 0 0 5.5684 -6.5547 -1.3418 H 0 0 0 0 0 0 4.3531 -7.6664 -0.0944 H 0 0 0 0 0 0 3.4713 -9.9248 0.4033 H 0 0 0 0 0 0 7.4262 -11.2649 1.4498 H 0 0 0 0 0 0 8.3313 -9.0041 0.9460 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03657466 > -24.3654 > 9.70209e-05 > 1 > ZINC03657466-4202 $$$$ ZINC03659297 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.4380 0.2033 -1.5036 C 0 0 0 0 0 0 -0.5557 1.2376 -0.8351 C 0 0 0 0 0 0 0.6619 0.8531 -0.2393 C 0 0 0 0 0 0 1.4781 1.8195 0.3768 C 0 0 0 0 0 0 1.0778 3.1691 0.4040 C 0 0 0 0 0 0 -0.1465 3.5654 -0.1757 C 0 0 0 0 0 0 -0.9570 2.5892 -0.8050 C 0 0 0 0 0 0 -0.4733 4.9483 -0.1254 N 0 0 0 0 0 0 -1.6682 5.5460 -0.2688 C 0 0 0 0 0 0 -2.7303 4.9506 -0.4507 O 0 0 0 0 0 0 -1.6532 7.0746 -0.1685 C 0 0 0 0 0 0 -2.9990 7.6258 -0.3368 N 0 0 0 0 0 0 -3.8073 7.9442 0.6845 C 0 0 0 0 0 0 -3.5781 7.7838 1.8834 O 0 0 0 0 0 0 -4.9575 8.5425 0.0530 C 0 0 0 0 0 0 -6.0440 9.0043 0.7061 C 0 0 0 0 0 0 -7.2714 9.5829 0.1299 C 0 0 0 0 0 0 -7.9855 10.5362 0.8880 C 0 0 0 0 0 0 -9.1476 11.1422 0.3719 C 0 0 0 0 0 0 -9.6070 10.8012 -0.9125 C 0 0 0 0 0 0 -8.9034 9.8519 -1.6801 C 0 0 0 0 0 0 -7.7411 9.2489 -1.1622 C 0 0 0 0 0 0 -9.4655 9.4260 -3.2565 Cl 0 0 0 0 0 0 -10.7320 11.3893 -1.4107 O 0 0 0 0 0 0 -4.6829 8.5766 -1.2941 N 0 0 0 0 0 0 -3.4866 8.0409 -1.5175 C 0 0 0 0 0 0 -2.9300 7.9778 -2.6093 O 0 0 0 0 0 0 -2.2197 -0.1226 -0.8171 H 0 0 0 0 0 0 -1.9137 0.6188 -2.3925 H 0 0 0 0 0 0 -0.8609 -0.6701 -1.8081 H 0 0 0 0 0 0 0.9750 -0.1811 -0.2542 H 0 0 0 0 0 0 2.4130 1.5242 0.8302 H 0 0 0 0 0 0 1.7192 3.8938 0.8833 H 0 0 0 0 0 0 -1.8893 2.8596 -1.2781 H 0 0 0 0 0 0 0.2924 5.5637 0.0931 H 0 0 0 0 0 0 -1.2394 7.3654 0.7984 H 0 0 0 0 0 0 -0.9806 7.4755 -0.9287 H 0 0 0 0 0 0 -6.0521 8.8930 1.7831 H 0 0 0 0 0 0 -7.6426 10.8147 1.8745 H 0 0 0 0 0 0 -9.6863 11.8706 0.9606 H 0 0 0 0 0 0 -7.2371 8.5078 -1.7625 H 0 0 0 0 0 0 -10.9344 11.0638 -2.2774 H 0 0 0 0 0 0 -5.2750 9.0027 -1.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC03659297 > -30.6071 > 9.16263e-05 > 1 > ZINC03659297-4203 $$$$ ZINC03659711 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2791 4.4369 0.8769 C 0 0 0 0 0 0 0.8928 3.8873 0.5052 C 0 0 0 0 0 0 1.0836 2.4256 0.4509 C 0 0 0 0 0 0 2.2909 1.8433 0.8948 C 0 0 0 0 0 0 2.4712 0.4482 0.8536 C 0 0 0 0 0 0 1.4462 -0.3908 0.3727 C 0 0 0 0 0 0 0.2286 0.1811 -0.0717 C 0 0 0 0 0 0 0.0566 1.5804 -0.0234 C 0 0 0 0 0 0 -0.9159 -0.6825 -0.5829 C 0 0 0 0 0 0 -0.4931 -2.1142 -0.9402 C 0 0 0 0 0 0 0.4004 -2.7142 0.1498 C 0 0 0 0 0 0 1.6854 -1.8933 0.3255 C 0 0 0 0 0 0 1.9935 4.6224 0.0945 N 0 0 0 0 0 0 2.0016 6.0108 0.0192 N 0 0 0 0 0 0 3.0326 6.6521 -0.5401 C 0 0 0 0 0 0 4.0046 6.0542 -1.0095 O 0 0 0 0 0 0 2.9682 8.1773 -0.5978 C 0 0 0 0 0 0 4.3243 8.7037 -0.6563 N 0 0 0 0 0 0 4.8456 9.5883 0.1955 C 0 0 0 0 0 0 4.1725 10.2023 1.0201 O 0 0 0 0 0 0 6.3182 9.8408 0.0440 C 0 0 0 0 0 0 7.2028 8.8026 -0.3357 C 0 0 0 0 0 0 8.5845 9.0542 -0.4560 C 0 0 0 0 0 0 9.0947 10.3388 -0.1892 C 0 0 0 0 0 0 8.2238 11.3721 0.2042 C 0 0 0 0 0 0 6.8421 11.1221 0.3253 C 0 0 0 0 0 0 10.7856 10.6437 -0.3375 Cl 0 0 0 0 0 0 -0.4430 5.5024 0.8984 H 0 0 0 0 0 0 -1.1101 3.8146 1.1766 H 0 0 0 0 0 0 3.0844 2.4648 1.2832 H 0 0 0 0 0 0 3.4034 0.0230 1.1959 H 0 0 0 0 0 0 -0.8730 2.0106 -0.3653 H 0 0 0 0 0 0 -1.6780 -0.7125 0.1967 H 0 0 0 0 0 0 -1.3754 -0.2060 -1.4498 H 0 0 0 0 0 0 -1.3741 -2.7353 -1.1042 H 0 0 0 0 0 0 0.0579 -2.1029 -1.8816 H 0 0 0 0 0 0 -0.1509 -2.7264 1.0911 H 0 0 0 0 0 0 0.6468 -3.7515 -0.0785 H 0 0 0 0 0 0 2.2054 -2.2100 1.2305 H 0 0 0 0 0 0 2.3606 -2.0921 -0.5076 H 0 0 0 0 0 0 2.8055 4.1573 -0.3013 H 0 0 0 0 0 0 1.2065 6.4794 0.4258 H 0 0 0 0 0 0 2.4259 8.4807 -1.4932 H 0 0 0 0 0 0 2.4177 8.5588 0.2643 H 0 0 0 0 0 0 4.9544 8.2119 -1.2726 H 0 0 0 0 0 0 6.8343 7.8042 -0.5253 H 0 0 0 0 0 0 9.2569 8.2604 -0.7469 H 0 0 0 0 0 0 8.6170 12.3554 0.4168 H 0 0 0 0 0 0 6.1787 11.9175 0.6360 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03659711 > -26.9545 > 6.81049e-05 > 1 > ZINC03659711-4204 $$$$ ZINC03659893 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.6067 0.7719 -2.3423 C 0 0 0 0 0 0 -0.3792 -0.3375 -1.3247 C 0 0 0 0 0 0 -0.6051 -0.1167 -0.1385 O 0 0 0 0 0 0 0.0513 -1.5086 -1.8251 N 0 0 0 0 0 0 0.3560 -2.7245 -1.1511 C 0 0 0 0 0 0 0.5849 -2.8180 0.2423 C 0 0 0 0 0 0 0.9049 -4.0580 0.8252 C 0 0 0 0 0 0 1.0031 -5.2124 0.0265 C 0 0 0 0 0 0 0.7793 -5.1406 -1.3652 C 0 0 0 0 0 0 0.4663 -3.8886 -1.9420 C 0 0 0 0 0 0 0.8943 -6.3444 -2.2096 C 0 0 0 0 0 0 1.8559 -7.2651 -2.0069 C 0 0 0 0 0 0 -0.0901 -6.4619 -3.1781 N 0 0 0 0 0 0 -0.1654 -7.5293 -4.0656 N 0 0 0 0 0 0 -1.1135 -7.5759 -5.0076 C 0 0 0 0 0 0 -1.9503 -6.6823 -5.1340 O 0 0 0 0 0 0 -1.1397 -8.7909 -5.9382 C 0 0 0 0 0 0 0.2996 -9.9012 -5.7900 S 0 0 0 0 0 0 -0.1578 -11.1620 -7.0115 C 0 0 0 0 0 0 0.9014 -12.2508 -7.0376 C 0 0 0 0 0 0 2.0456 -12.0732 -7.8459 C 0 0 0 0 0 0 3.0483 -13.0608 -7.8915 C 0 0 0 0 0 0 2.9145 -14.2336 -7.1252 C 0 0 0 0 0 0 1.7794 -14.4145 -6.3121 C 0 0 0 0 0 0 0.7735 -13.4293 -6.2623 C 0 0 0 0 0 0 -0.5959 -13.6947 -5.2414 Cl 0 0 0 0 0 0 0.3134 0.9913 -2.8837 H 0 0 0 0 0 0 -1.3790 0.4851 -3.0559 H 0 0 0 0 0 0 -0.9307 1.6847 -1.8411 H 0 0 0 0 0 0 0.1318 -1.5398 -2.8281 H 0 0 0 0 0 0 0.5304 -1.9524 0.8854 H 0 0 0 0 0 0 1.0760 -4.1215 1.8898 H 0 0 0 0 0 0 1.2417 -6.1580 0.4911 H 0 0 0 0 0 0 0.3171 -3.8256 -3.0099 H 0 0 0 0 0 0 1.9374 -8.1612 -2.6026 H 0 0 0 0 0 0 2.5947 -7.1341 -1.2295 H 0 0 0 0 0 0 -0.8577 -5.7998 -3.2308 H 0 0 0 0 0 0 0.5264 -8.2595 -3.9654 H 0 0 0 0 0 0 -2.0486 -9.3565 -5.7320 H 0 0 0 0 0 0 -1.2103 -8.4348 -6.9662 H 0 0 0 0 0 0 -1.1420 -11.5698 -6.7816 H 0 0 0 0 0 0 -0.2342 -10.7007 -7.9967 H 0 0 0 0 0 0 2.1596 -11.1719 -8.4309 H 0 0 0 0 0 0 3.9216 -12.9169 -8.5119 H 0 0 0 0 0 0 3.6830 -14.9923 -7.1568 H 0 0 0 0 0 0 1.6785 -15.3121 -5.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03659893 > -6.78096 > 8.48346e-05 > 1 > ZINC03659893-4205 $$$$ ZINC03660221 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3771 1.5197 1.1742 C 0 0 0 0 0 0 1.0321 1.9510 0.6132 C 0 0 0 0 0 0 -0.0629 1.0655 0.7053 C 0 0 0 0 0 0 -1.3217 1.4341 0.1968 C 0 0 0 0 0 0 -1.4921 2.6894 -0.4122 C 0 0 0 0 0 0 -0.4054 3.5785 -0.5083 C 0 0 0 0 0 0 0.8645 3.2242 0.0118 C 0 0 0 0 0 0 2.0020 4.0763 -0.0800 N 0 0 0 0 0 0 2.0587 5.4093 -0.2365 C 0 0 0 0 0 0 1.0774 6.1453 -0.3208 O 0 0 0 0 0 0 3.4652 6.0010 -0.2874 C 0 0 0 0 0 0 3.4701 7.5368 -0.4315 C 0 0 0 0 0 0 4.8781 8.1251 -0.4726 C 0 0 0 0 0 0 5.8630 7.3963 -0.3530 O 0 0 0 0 0 0 4.9550 9.4528 -0.6432 N 0 0 0 0 0 0 6.1201 10.1406 -0.7034 N 0 0 0 0 0 0 6.0484 11.4127 -0.8708 C 0 0 0 0 0 0 7.2481 12.2603 -0.9510 C 0 0 0 0 0 0 8.5564 11.7086 -0.8467 C 0 0 0 0 0 0 9.7024 12.5332 -0.9253 C 0 0 0 0 0 0 9.5054 13.9100 -1.1092 C 0 0 0 0 0 0 8.2418 14.4521 -1.2112 C 0 0 0 0 0 0 7.0880 13.6559 -1.1364 C 0 0 0 0 0 0 8.3356 15.7950 -1.3834 O 0 0 0 0 0 0 9.7101 16.0864 -1.3871 C 0 0 0 0 0 0 10.4329 14.8945 -1.2140 O 0 0 0 0 0 0 -3.0328 3.1335 -1.0484 Cl 0 0 0 0 0 0 3.1204 1.4547 0.3792 H 0 0 0 0 0 0 2.7252 2.2313 1.9237 H 0 0 0 0 0 0 2.3141 0.5414 1.6517 H 0 0 0 0 0 0 0.0543 0.0958 1.1671 H 0 0 0 0 0 0 -2.1577 0.7538 0.2686 H 0 0 0 0 0 0 -0.5705 4.5272 -0.9958 H 0 0 0 0 0 0 2.8918 3.6228 0.0480 H 0 0 0 0 0 0 3.9954 5.7152 0.6222 H 0 0 0 0 0 0 4.0020 5.5507 -1.1236 H 0 0 0 0 0 0 2.9463 7.8243 -1.3442 H 0 0 0 0 0 0 2.9311 7.9892 0.4020 H 0 0 0 0 0 0 4.1102 9.9957 -0.7348 H 0 0 0 0 0 0 5.0762 11.9008 -0.9587 H 0 0 0 0 0 0 8.6882 10.6446 -0.7051 H 0 0 0 0 0 0 10.6969 12.1197 -0.8468 H 0 0 0 0 0 0 6.1115 14.1093 -1.2197 H 0 0 0 0 0 0 9.9849 16.5459 -2.3374 H 0 0 0 0 0 0 9.9410 16.7754 -0.5737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03660221 > -1.21445 > 0.000105822 > 1 > ZINC03660221-4206 $$$$ ZINC03661185 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.4107 12.0632 -1.9750 C 0 0 0 0 0 0 -5.8551 11.8951 -3.2578 C 0 0 0 0 0 0 -5.3357 10.6439 -3.6431 C 0 0 0 0 0 0 -5.3679 9.5555 -2.7449 C 0 0 0 0 0 0 -5.9292 9.7274 -1.4615 C 0 0 0 0 0 0 -6.4482 10.9790 -1.0774 C 0 0 0 0 0 0 -4.8064 8.2037 -3.1560 C 0 0 0 0 0 0 -3.4571 7.8660 -2.4812 C 0 0 1 0 0 0 -3.6047 7.9080 -1.4007 H 0 0 0 0 0 0 -3.0165 6.4386 -2.8238 C 0 0 0 0 0 0 -3.2454 5.9602 -3.9347 O 0 0 0 0 0 0 -2.3183 5.7782 -1.8951 N 0 0 0 0 0 0 -1.7625 4.5356 -2.1804 N 0 0 0 0 0 0 -0.6455 4.0426 -1.5274 C 0 0 0 0 0 0 -0.0682 4.6264 -0.4565 C 0 0 0 0 0 0 1.1811 4.0992 0.2272 C 0 0 0 0 0 0 1.5449 2.6730 -0.2194 C 0 0 0 0 0 0 1.3736 2.5029 -1.7341 C 0 0 0 0 0 0 -0.0777 2.7812 -2.1606 C 0 0 0 0 0 0 -2.4514 8.8805 -2.8265 N 0 0 1 0 0 0 -0.8623 8.8309 -2.1797 S 0 0 0 0 0 0 -0.2949 10.1716 -2.3644 O 0 0 0 0 0 0 -0.9688 8.2257 -0.8426 O 0 0 0 0 0 0 0.0509 7.7061 -3.2435 C 0 0 0 0 0 0 1.0960 6.9490 -2.6800 C 0 0 0 0 0 0 1.7928 6.0161 -3.4733 C 0 0 0 0 0 0 1.4401 5.8406 -4.8257 C 0 0 0 0 0 0 0.4019 6.6083 -5.3913 C 0 0 0 0 0 0 -0.2942 7.5468 -4.6018 C 0 0 0 0 0 0 2.2766 4.6808 -5.7877 Cl 0 0 0 0 0 0 -6.8069 13.0238 -1.6791 H 0 0 0 0 0 0 -5.8261 12.7276 -3.9458 H 0 0 0 0 0 0 -4.9122 10.5284 -4.6301 H 0 0 0 0 0 0 -5.9621 8.9030 -0.7640 H 0 0 0 0 0 0 -6.8735 11.1085 -0.0927 H 0 0 0 0 0 0 -4.7078 8.1698 -4.2422 H 0 0 0 0 0 0 -5.5464 7.4412 -2.9059 H 0 0 0 0 0 0 -2.0475 6.2066 -1.0177 H 0 0 0 0 0 0 -2.0871 4.1078 -3.0421 H 0 0 0 0 0 0 -0.4662 5.5403 -0.0404 H 0 0 0 0 0 0 1.9992 4.7831 -0.0010 H 0 0 0 0 0 0 1.0391 4.1260 1.3080 H 0 0 0 0 0 0 0.9025 1.9564 0.2948 H 0 0 0 0 0 0 2.5672 2.4371 0.0786 H 0 0 0 0 0 0 1.6630 1.4961 -2.0373 H 0 0 0 0 0 0 2.0464 3.1848 -2.2545 H 0 0 0 0 0 0 -0.1411 2.8376 -3.2484 H 0 0 0 0 0 0 -0.7060 1.9449 -1.8511 H 0 0 0 0 0 0 -2.5027 9.2648 -3.7655 H 0 0 0 0 0 0 1.3451 7.0764 -1.6365 H 0 0 0 0 0 0 2.5875 5.4258 -3.0414 H 0 0 0 0 0 0 0.1350 6.4686 -6.4288 H 0 0 0 0 0 0 -1.0971 8.1239 -5.0327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03661185 > 8_S_20_10_7_9 > -31.1891 > 7.01504e-05 > 1 > 8_S_20_10_7_9 > 20_S_21_8_49 > 8_S_20_10_7_9 > 20_S_21_8_49 > ZINC03661185-4207 $$$$ ZINC03661186 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.2306 -0.9178 1.3052 C 0 0 0 0 0 0 -6.3435 -1.7491 2.0155 C 0 0 0 0 0 0 -5.0792 -1.2639 2.4023 C 0 0 0 0 0 0 -4.6966 0.0554 2.0788 C 0 0 0 0 0 0 -5.5873 0.8844 1.3643 C 0 0 0 0 0 0 -6.8519 0.3987 0.9791 C 0 0 0 0 0 0 -3.3358 0.5808 2.5086 C 0 0 0 0 0 0 -2.1957 0.1721 1.5493 C 0 0 2 0 0 0 -2.2289 -0.9144 1.4572 H 0 0 0 0 0 0 -0.8063 0.5075 2.1105 C 0 0 0 0 0 0 -0.6767 1.1429 3.1564 O 0 0 0 0 0 0 0.2470 0.1006 1.3965 N 0 0 0 0 0 0 1.5454 0.3828 1.8086 N 0 0 0 0 0 0 2.6636 0.0942 1.0439 C 0 0 0 0 0 0 2.6288 -0.5107 -0.1620 C 0 0 0 0 0 0 3.8624 -0.8288 -0.9894 C 0 0 0 0 0 0 5.1256 -0.1225 -0.4683 C 0 0 0 0 0 0 5.1956 -0.1697 1.0633 C 0 0 0 0 0 0 3.9727 0.5203 1.6913 C 0 0 0 0 0 0 -2.4111 0.7655 0.2234 N 0 0 2 0 0 0 -2.1125 -0.1738 -1.1708 S 0 0 0 0 0 0 -2.1207 0.7553 -2.3068 O 0 0 0 0 0 0 -0.9328 -1.0029 -0.8799 O 0 0 0 0 0 0 -3.5570 -1.2306 -1.2584 C 0 0 0 0 0 0 -3.4982 -2.5490 -0.7640 C 0 0 0 0 0 0 -4.6439 -3.3682 -0.8296 C 0 0 0 0 0 0 -5.8368 -2.8683 -1.3905 C 0 0 0 0 0 0 -5.8860 -1.5530 -1.8948 C 0 0 0 0 0 0 -4.7438 -0.7296 -1.8272 C 0 0 0 0 0 0 -7.2413 -3.8657 -1.4520 Cl 0 0 0 0 0 0 -8.2000 -1.2919 1.0082 H 0 0 0 0 0 0 -6.6353 -2.7593 2.2641 H 0 0 0 0 0 0 -4.4085 -1.9077 2.9528 H 0 0 0 0 0 0 -5.3030 1.8952 1.1087 H 0 0 0 0 0 0 -7.5320 1.0366 0.4333 H 0 0 0 0 0 0 -3.1326 0.2065 3.5137 H 0 0 0 0 0 0 -3.3787 1.6670 2.6035 H 0 0 0 0 0 0 0.1405 -0.3960 0.5147 H 0 0 0 0 0 0 1.6219 0.8685 2.6964 H 0 0 0 0 0 0 1.6926 -0.8231 -0.6000 H 0 0 0 0 0 0 4.0038 -1.9099 -0.9734 H 0 0 0 0 0 0 3.6809 -0.5492 -2.0277 H 0 0 0 0 0 0 6.0152 -0.5767 -0.9062 H 0 0 0 0 0 0 5.1203 0.9188 -0.7938 H 0 0 0 0 0 0 5.2377 -1.2092 1.3916 H 0 0 0 0 0 0 6.1125 0.3037 1.4160 H 0 0 0 0 0 0 4.0685 1.5996 1.5644 H 0 0 0 0 0 0 3.9470 0.3303 2.7652 H 0 0 0 0 0 0 -1.9703 1.6801 0.1365 H 0 0 0 0 0 0 -2.5802 -2.9236 -0.3360 H 0 0 0 0 0 0 -4.6122 -4.3778 -0.4471 H 0 0 0 0 0 0 -6.8030 -1.1734 -2.3207 H 0 0 0 0 0 0 -4.7700 0.2839 -2.1999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03661186 > 8_R_20_10_7_9 > -33.758 > 0.000131373 > 1 > 8_R_20_10_7_9 > 20_R_21_8_49 > 8_R_20_10_7_9 > 20_R_21_8_49 > ZINC03661186-4208 $$$$ ZINC03664170 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.7513 0.7569 -1.1962 C 0 0 0 0 0 0 -2.6403 1.3360 0.1992 C 0 0 0 0 0 0 -3.5522 1.1503 1.1711 C 0 0 0 0 0 0 -3.3740 1.7408 2.4894 C 0 0 0 0 0 0 -2.3773 2.3721 2.8352 O 0 0 0 0 0 0 -4.4679 1.5075 3.2402 N 0 0 0 0 0 0 -4.7660 1.7917 4.5399 C 0 0 0 0 0 0 -3.8274 2.4475 5.7458 S 0 0 0 0 0 0 -6.0429 1.4394 4.8187 N 0 0 0 0 0 0 -7.0219 1.0237 3.8882 N 0 0 0 0 0 0 -7.4043 -0.2567 3.7961 C 0 0 0 0 0 0 -7.0485 -1.1326 4.5800 O 0 0 0 0 0 0 -8.2800 -0.5922 2.5622 C 0 0 0 0 0 0 -9.6248 -0.2437 2.8049 O 0 0 0 0 0 0 -9.9380 1.0830 2.9989 C 0 0 0 0 0 0 -9.7933 2.0497 1.9787 C 0 0 0 0 0 0 -10.1093 3.3990 2.2291 C 0 0 0 0 0 0 -10.5845 3.7887 3.4958 C 0 0 0 0 0 0 -10.7556 2.8252 4.5079 C 0 0 0 0 0 0 -10.4405 1.4760 4.2560 C 0 0 0 0 0 0 -7.6941 0.0548 1.4644 O 0 0 0 0 0 0 -8.0018 -0.3921 0.1971 C 0 0 0 0 0 0 -9.0986 -1.2366 -0.1082 C 0 0 0 0 0 0 -9.3410 -1.6365 -1.4368 C 0 0 0 0 0 0 -8.4977 -1.1957 -2.4736 C 0 0 0 0 0 0 -7.4136 -0.3479 -2.1809 C 0 0 0 0 0 0 -7.1724 0.0528 -0.8529 C 0 0 0 0 0 0 -3.6606 0.1671 -1.3173 H 0 0 0 0 0 0 -1.8961 0.1127 -1.4031 H 0 0 0 0 0 0 -2.7607 1.5580 -1.9358 H 0 0 0 0 0 0 -1.7577 1.9330 0.3937 H 0 0 0 0 0 0 -4.4230 0.5483 0.9575 H 0 0 0 0 0 0 -5.1924 1.0091 2.7567 H 0 0 0 0 0 0 -6.4037 1.4754 5.7641 H 0 0 0 0 0 0 -7.3552 1.7665 3.2881 H 0 0 0 0 0 0 -8.2455 -1.6723 2.4064 H 0 0 0 0 0 0 -9.4539 1.7655 0.9940 H 0 0 0 0 0 0 -9.9978 4.1342 1.4449 H 0 0 0 0 0 0 -10.8318 4.8237 3.6867 H 0 0 0 0 0 0 -11.1337 3.1197 5.4765 H 0 0 0 0 0 0 -10.5756 0.7393 5.0352 H 0 0 0 0 0 0 -9.7788 -1.5819 0.6562 H 0 0 0 0 0 0 -10.1797 -2.2798 -1.6613 H 0 0 0 0 0 0 -8.6859 -1.5030 -3.4927 H 0 0 0 0 0 0 -6.7680 -0.0029 -2.9757 H 0 0 0 0 0 0 -6.3403 0.7081 -0.6424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03664170 > 3.88438 > 0.000105823 > 1 > ZINC03664170-4209 $$$$ ZINC03666247 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8331 -0.6751 -0.0056 C 0 0 0 0 0 0 2.2263 0.7859 -0.1467 C 0 0 0 0 0 0 3.5723 1.1106 -0.4109 C 0 0 0 0 0 0 3.9668 2.4541 -0.5483 C 0 0 0 0 0 0 3.0207 3.4966 -0.4320 C 0 0 0 0 0 0 1.6728 3.1661 -0.1658 C 0 0 0 0 0 0 1.2673 1.8186 -0.0079 C 0 0 0 0 0 0 -0.0857 1.4530 0.2349 N 0 0 0 0 0 0 -1.0540 2.1629 0.8388 C 0 0 0 0 0 0 -0.8932 3.2831 1.3207 O 0 0 0 0 0 0 -2.4339 1.4850 0.9419 C 0 0 1 0 0 0 -2.4437 0.5495 0.3803 H 0 0 0 0 0 0 -2.7834 1.1983 2.4188 C 0 0 0 0 0 0 -4.5547 1.4807 2.5877 S 0 0 0 0 0 0 -4.5373 2.7506 1.3106 C 0 0 0 0 0 0 -3.4825 2.3509 0.3793 N 0 0 0 0 0 0 -3.4635 2.7390 -0.9635 C 0 0 0 0 0 0 -2.6599 2.3401 -1.8078 O 0 0 0 0 0 0 -4.4439 3.6154 -1.2223 O 0 0 0 0 0 0 -4.5660 4.1551 -2.5269 C 0 0 0 0 0 0 -5.7114 5.1441 -2.6236 C 0 0 0 0 0 0 -6.6049 5.0878 -3.7136 C 0 0 0 0 0 0 -7.6608 6.0155 -3.8118 C 0 0 0 0 0 0 -7.8235 7.0055 -2.8232 C 0 0 0 0 0 0 -6.9290 7.0693 -1.7372 C 0 0 0 0 0 0 -5.8733 6.1419 -1.6390 C 0 0 0 0 0 0 3.4328 4.9057 -0.5936 N 0 3 0 0 0 0 2.5695 5.7758 -0.5471 O 0 0 0 0 0 0 4.6237 5.1416 -0.7739 O 0 5 0 0 0 0 1.1372 -0.9615 -0.7945 H 0 0 0 0 0 0 2.7025 -1.3297 -0.0746 H 0 0 0 0 0 0 1.3615 -0.8530 0.9615 H 0 0 0 0 0 0 4.3140 0.3311 -0.5113 H 0 0 0 0 0 0 5.0029 2.6849 -0.7519 H 0 0 0 0 0 0 0.9524 3.9677 -0.0950 H 0 0 0 0 0 0 -0.3455 0.5283 -0.0660 H 0 0 0 0 0 0 -2.5162 0.1855 2.7204 H 0 0 0 0 0 0 -2.2777 1.8888 3.0968 H 0 0 0 0 0 0 -5.5264 2.8107 0.8532 H 0 0 0 0 0 0 -4.2934 3.7208 1.7459 H 0 0 0 0 0 0 -3.6411 4.6634 -2.8035 H 0 0 0 0 0 0 -4.7195 3.3466 -3.2432 H 0 0 0 0 0 0 -6.4848 4.3325 -4.4768 H 0 0 0 0 0 0 -8.3458 5.9687 -4.6461 H 0 0 0 0 0 0 -8.6332 7.7172 -2.8986 H 0 0 0 0 0 0 -7.0516 7.8300 -0.9796 H 0 0 0 0 0 0 -5.1875 6.1951 -0.8053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03666247 > 11_S_16_13_9_12 > -3.41241 > 6.3551e-05 > 1 > 11_S_16_13_9_12 > 11_S_16_13_9_12 > ZINC03666247-4210 $$$$ ZINC03668981 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3304 7.9053 7.5252 C 0 0 0 0 0 0 -0.8605 8.9932 6.8854 C 0 0 0 0 0 0 -0.9072 10.3359 7.4958 C 0 0 0 0 0 0 -1.2221 11.4702 6.7124 C 0 0 0 0 0 0 -1.2776 12.7522 7.2937 C 0 0 0 0 0 0 -1.0226 12.9142 8.6682 C 0 0 0 0 0 0 -0.7154 11.7919 9.4599 C 0 0 0 0 0 0 -0.6615 10.5107 8.8767 C 0 0 0 0 0 0 -0.2527 8.9514 5.6404 N 0 0 0 0 0 0 -0.0694 7.7805 4.9155 N 0 0 0 0 0 0 0.6151 7.8011 3.7665 C 0 0 0 0 0 0 1.0984 8.8394 3.3159 O 0 0 0 0 0 0 0.7798 6.4741 3.0188 C 0 0 0 0 0 0 2.2642 6.1136 2.8558 C 0 0 0 0 0 0 2.4396 4.7791 2.1135 C 0 0 0 0 0 0 1.7151 4.7696 0.8269 N 0 0 0 0 0 0 0.3093 5.2202 0.8615 C 0 0 0 0 0 0 0.1564 6.5502 1.6168 C 0 0 0 0 0 0 2.1648 3.5858 -0.3555 S 0 0 0 0 0 0 3.6295 3.4651 -0.3250 O 0 0 0 0 0 0 1.4572 3.9145 -1.6013 O 0 0 0 0 0 0 1.4596 2.0802 0.3147 C 0 0 0 0 0 0 0.1456 1.7093 -0.0333 C 0 0 0 0 0 0 -0.4114 0.5303 0.5033 C 0 0 0 0 0 0 0.3467 -0.2713 1.3809 C 0 0 0 0 0 0 1.6631 0.1009 1.7216 C 0 0 0 0 0 0 2.2233 1.2792 1.1869 C 0 0 0 0 0 0 -0.3379 -1.7092 2.0400 Cl 0 0 0 0 0 0 -1.7854 7.9914 8.5015 H 0 0 0 0 0 0 -1.2813 6.9145 7.1028 H 0 0 0 0 0 0 -1.4361 11.3618 5.6590 H 0 0 0 0 0 0 -1.5199 13.6108 6.6843 H 0 0 0 0 0 0 -1.0647 13.8973 9.1147 H 0 0 0 0 0 0 -0.5193 11.9130 10.5154 H 0 0 0 0 0 0 -0.4160 9.6606 9.4958 H 0 0 0 0 0 0 0.1913 9.7773 5.2480 H 0 0 0 0 0 0 -0.4808 6.9492 5.3092 H 0 0 0 0 0 0 0.2835 5.6854 3.5853 H 0 0 0 0 0 0 2.7508 6.0587 3.8306 H 0 0 0 0 0 0 2.7810 6.9017 2.3041 H 0 0 0 0 0 0 2.0860 3.9505 2.7278 H 0 0 0 0 0 0 3.5020 4.6060 1.9343 H 0 0 0 0 0 0 -0.0587 5.3432 -0.1584 H 0 0 0 0 0 0 -0.3021 4.4451 1.3244 H 0 0 0 0 0 0 -0.8997 6.8150 1.6847 H 0 0 0 0 0 0 0.6313 7.3470 1.0403 H 0 0 0 0 0 0 -0.4227 2.3300 -0.7111 H 0 0 0 0 0 0 -1.4178 0.2376 0.2408 H 0 0 0 0 0 0 2.2421 -0.5199 2.3900 H 0 0 0 0 0 0 3.2329 1.5734 1.4357 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03668981 > -11.1012 > 0.000111013 > 1 > ZINC03668981-4211 $$$$ ZINC03681482 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.2968 -0.6276 -0.5108 C 0 0 0 0 0 0 8.2323 0.2902 -1.7323 C 0 0 0 0 0 0 7.0929 1.1255 -1.5951 O 0 0 0 0 0 0 6.6901 1.8677 -2.6839 C 0 0 0 0 0 0 7.5337 2.1505 -3.7868 C 0 0 0 0 0 0 7.0713 2.9384 -4.8586 C 0 0 0 0 0 0 5.7650 3.4600 -4.8405 C 0 0 0 0 0 0 4.9185 3.1882 -3.7505 C 0 0 0 0 0 0 5.3730 2.3895 -2.6812 C 0 0 0 0 0 0 4.4353 2.1154 -1.5742 C 0 0 0 0 0 0 4.0617 0.9360 -1.0643 C 0 0 0 0 0 0 3.2006 1.1597 0.1324 C 0 0 1 0 0 0 3.6934 0.7351 1.0085 H 0 0 0 0 0 0 3.1801 2.5854 0.2475 O 0 0 0 0 0 0 3.9332 3.1773 -0.8425 N 0 0 0 0 0 0 1.8137 0.5922 -0.0296 C 0 0 0 0 0 0 1.4653 -0.7736 0.2067 C 0 0 0 0 0 0 0.1427 -1.0445 -0.0304 C 0 0 0 0 0 0 -0.7176 0.3717 -0.5614 S 0 0 0 0 0 0 0.7346 1.3268 -0.4524 C 0 0 0 0 0 0 4.3909 -0.3997 -1.5521 C 0 0 0 0 0 0 4.6149 -1.3649 -0.8238 O 0 0 0 0 0 0 4.3664 -0.4872 -2.8915 N 0 0 0 0 0 0 4.2963 -1.6977 -3.7111 C 0 0 0 0 0 0 3.4822 -2.8604 -3.1411 C 0 0 0 0 0 0 4.1490 -4.0567 -2.7979 C 0 0 0 0 0 0 3.4331 -5.1558 -2.2869 C 0 0 0 0 0 0 2.0392 -5.0681 -2.1188 C 0 0 0 0 0 0 1.3643 -3.8799 -2.4545 C 0 0 0 0 0 0 2.0778 -2.7745 -2.9592 C 0 0 0 0 0 0 1.4034 -1.6513 -3.2460 N 0 0 0 0 0 0 8.3715 -0.0488 0.4098 H 0 0 0 0 0 0 7.4021 -1.2477 -0.4425 H 0 0 0 0 0 0 9.1600 -1.2907 -0.5632 H 0 0 0 0 0 0 8.1611 -0.3134 -2.6388 H 0 0 0 0 0 0 9.1393 0.8932 -1.7907 H 0 0 0 0 0 0 8.5476 1.7830 -3.8265 H 0 0 0 0 0 0 7.7249 3.1503 -5.6926 H 0 0 0 0 0 0 5.4133 4.0703 -5.6604 H 0 0 0 0 0 0 3.9145 3.5889 -3.7375 H 0 0 0 0 0 0 4.6250 3.8029 -0.4495 H 0 0 0 0 0 0 2.1957 -1.5033 0.5303 H 0 0 0 0 0 0 -0.3726 -1.9885 0.0749 H 0 0 0 0 0 0 0.7214 2.3804 -0.6950 H 0 0 0 0 0 0 4.2513 0.3877 -3.3790 H 0 0 0 0 0 0 3.8723 -1.4337 -4.6802 H 0 0 0 0 0 0 5.3167 -2.0273 -3.9075 H 0 0 0 0 0 0 5.2195 -4.1325 -2.9157 H 0 0 0 0 0 0 3.9542 -6.0645 -2.0223 H 0 0 0 0 0 0 1.4871 -5.9101 -1.7286 H 0 0 0 0 0 0 0.2943 -3.8259 -2.3185 H 0 0 0 0 0 0 1.9526 -0.8082 -3.1803 H 0 0 0 0 0 0 0.5263 -1.5415 -2.7556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03681482 > 12_R_14_16_11_13 > 24.8822 > 4.91616e-05 > 1 > 12_R_14_16_11_13 > 12_R_14_16_11_13 > ZINC03681482-4212 $$$$ ZINC03681684 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5166 0.6678 -0.3369 C 0 0 0 0 0 0 -0.2515 0.5605 0.9980 C 0 0 0 0 0 0 -0.6802 1.9682 1.4657 C 0 0 0 0 0 0 0.6506 -0.0989 2.0692 C 0 0 0 0 0 0 1.8497 0.6814 2.3584 N 0 0 0 0 0 0 2.8164 0.2735 3.1908 C 0 0 0 0 0 0 2.7502 -0.8230 3.7444 O 0 0 0 0 0 0 3.9101 1.2357 3.3499 C 0 0 0 0 0 0 4.7377 1.3018 4.3989 C 0 0 0 0 0 0 5.7504 2.2260 4.2086 N 0 0 0 0 0 0 5.5299 2.7958 2.8965 O 0 0 0 0 0 0 4.4025 2.1736 2.2870 C 0 0 2 0 0 0 4.7503 1.5777 1.4415 H 0 0 0 0 0 0 3.4010 3.2213 1.8190 C 0 0 0 0 0 0 2.7392 4.0428 2.7571 C 0 0 0 0 0 0 1.8029 5.0019 2.3249 C 0 0 0 0 0 0 1.5249 5.1450 0.9519 C 0 0 0 0 0 0 2.1865 4.3319 0.0118 C 0 0 0 0 0 0 3.1251 3.3748 0.4439 C 0 0 0 0 0 0 4.6239 0.6397 5.7124 C 0 0 0 0 0 0 5.7629 0.0260 6.2757 C 0 0 0 0 0 0 5.6778 -0.6035 7.5333 C 0 0 0 0 0 0 4.4549 -0.6175 8.2325 C 0 0 0 0 0 0 3.3177 -0.0015 7.6755 C 0 0 0 0 0 0 3.4018 0.6292 6.4198 C 0 0 0 0 0 0 1.8226 -0.0118 8.5355 Cl 0 0 0 0 0 0 -1.5035 -0.3313 0.8084 C 0 0 0 0 0 0 -2.3793 0.2034 -0.1667 O 0 0 0 0 0 0 0.8188 -0.3149 -0.6994 H 0 0 0 0 0 0 1.4157 1.2739 -0.2456 H 0 0 0 0 0 0 -0.0978 1.1255 -1.1130 H 0 0 0 0 0 0 -1.3358 2.4468 0.7374 H 0 0 0 0 0 0 -1.2218 1.9243 2.4108 H 0 0 0 0 0 0 0.1715 2.6316 1.6055 H 0 0 0 0 0 0 0.0952 -0.2328 2.9996 H 0 0 0 0 0 0 0.9481 -1.0984 1.7445 H 0 0 0 0 0 0 1.9226 1.5998 1.9405 H 0 0 0 0 0 0 5.8119 2.9766 4.8841 H 0 0 0 0 0 0 2.9546 3.9406 3.8111 H 0 0 0 0 0 0 1.2997 5.6299 3.0460 H 0 0 0 0 0 0 0.8067 5.8808 0.6193 H 0 0 0 0 0 0 1.9757 4.4451 -1.0421 H 0 0 0 0 0 0 3.6322 2.7603 -0.2865 H 0 0 0 0 0 0 6.7009 0.0284 5.7383 H 0 0 0 0 0 0 6.5491 -1.0792 7.9593 H 0 0 0 0 0 0 4.3859 -1.1017 9.1956 H 0 0 0 0 0 0 2.5226 1.0971 6.0034 H 0 0 0 0 0 0 -1.2135 -1.3383 0.5034 H 0 0 0 0 0 0 -2.0473 -0.4323 1.7493 H 0 0 0 0 0 0 -3.1304 -0.3648 -0.2515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03681684 > 12_R_11_8_14_13 > 31.0645 > 5.16686e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC03681684-4213 $$$$ ZINC03681692 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.7269 -0.5199 -4.5282 C 0 0 0 0 0 0 -0.2390 0.6389 -4.2784 C 0 0 0 0 0 0 -0.3816 0.8028 -2.8758 O 0 0 0 0 0 0 -1.0645 1.9045 -2.4081 C 0 0 0 0 0 0 -1.8707 2.7286 -3.2331 C 0 0 0 0 0 0 -2.5327 3.8495 -2.6980 C 0 0 0 0 0 0 -2.3999 4.1605 -1.3336 C 0 0 0 0 0 0 -1.6058 3.3468 -0.5059 C 0 0 0 0 0 0 -0.9422 2.2165 -1.0322 C 0 0 0 0 0 0 -0.0437 1.3779 -0.1242 C 0 0 1 0 0 0 -0.0669 0.3293 -0.4250 H 0 0 0 0 0 0 1.3644 1.8657 -0.1016 C 0 0 0 0 0 0 1.6855 2.2813 1.1257 C 0 0 0 0 0 0 0.6366 2.1113 2.0129 N 0 0 0 0 0 0 -0.4256 1.4775 1.2520 O 0 0 0 0 0 0 2.9977 2.7270 1.6332 C 0 0 0 0 0 0 3.0539 3.8648 2.4662 C 0 0 0 0 0 0 4.2924 4.3233 2.9563 C 0 0 0 0 0 0 5.4789 3.6447 2.6160 C 0 0 0 0 0 0 5.4271 2.5064 1.7891 C 0 0 0 0 0 0 4.1897 2.0455 1.3004 C 0 0 0 0 0 0 6.8808 1.6768 1.3748 Cl 0 0 0 0 0 0 2.2444 1.8285 -1.2574 C 0 0 0 0 0 0 2.6846 0.8095 -1.7857 O 0 0 0 0 0 0 2.5402 3.0572 -1.6931 N 0 0 0 0 0 0 3.3164 3.3533 -2.8894 C 0 0 0 0 0 0 2.9150 4.7130 -3.5118 C 0 0 0 0 0 0 1.4187 4.6883 -3.8985 C 0 0 0 0 0 0 3.1655 5.8498 -2.4957 C 0 0 0 0 0 0 3.7806 4.9366 -4.7761 C 0 0 0 0 0 0 3.4751 6.1675 -5.4047 O 0 0 0 0 0 0 1.7035 -0.3125 -4.0898 H 0 0 0 0 0 0 0.3524 -1.4422 -4.0840 H 0 0 0 0 0 0 0.8671 -0.6914 -5.5951 H 0 0 0 0 0 0 -1.2051 0.4178 -4.7342 H 0 0 0 0 0 0 0.1567 1.5484 -4.7331 H 0 0 0 0 0 0 -1.9993 2.5202 -4.2838 H 0 0 0 0 0 0 -3.1440 4.4706 -3.3362 H 0 0 0 0 0 0 -2.9065 5.0210 -0.9208 H 0 0 0 0 0 0 -1.5026 3.5929 0.5413 H 0 0 0 0 0 0 0.8349 1.5369 2.8221 H 0 0 0 0 0 0 2.1467 4.3935 2.7246 H 0 0 0 0 0 0 4.3331 5.1967 3.5911 H 0 0 0 0 0 0 6.4305 3.9946 2.9890 H 0 0 0 0 0 0 4.1671 1.1650 0.6741 H 0 0 0 0 0 0 2.1223 3.8353 -1.2069 H 0 0 0 0 0 0 4.3743 3.3463 -2.6224 H 0 0 0 0 0 0 3.1791 2.5576 -3.6254 H 0 0 0 0 0 0 0.7703 4.5394 -3.0347 H 0 0 0 0 0 0 1.1126 5.6247 -4.3661 H 0 0 0 0 0 0 1.2064 3.8872 -4.6064 H 0 0 0 0 0 0 4.2108 5.8824 -2.1878 H 0 0 0 0 0 0 2.9235 6.8234 -2.9236 H 0 0 0 0 0 0 2.5587 5.7423 -1.5971 H 0 0 0 0 0 0 4.8414 4.9287 -4.5196 H 0 0 0 0 0 0 3.6244 4.1293 -5.4938 H 0 0 0 0 0 0 4.0176 6.2649 -6.1730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03681692 > 10_S_15_12_9_11 > 28.5626 > 8.8302e-05 > 1 > 10_S_15_12_9_11 > 10_S_15_12_9_11 > ZINC03681692-4214 $$$$ ZINC03681738 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.6526 0.5352 2.6190 C 0 0 0 0 0 0 5.7431 -0.5536 2.5044 C 0 0 0 0 0 0 5.5908 -1.5577 3.6685 C 0 0 0 0 0 0 5.6064 -1.2938 1.1514 C 0 0 0 0 0 0 4.3087 -1.9383 1.0102 N 0 0 0 0 0 0 3.8714 -2.5275 -0.1084 C 0 0 0 0 0 0 4.5509 -2.5830 -1.1314 O 0 0 0 0 0 0 2.5276 -3.0713 0.0323 C 0 0 0 0 0 0 1.4435 -2.4184 0.4626 C 0 0 0 0 0 0 0.3113 -3.2111 0.4097 N 0 0 0 0 0 0 0.7401 -4.4723 -0.1654 O 0 0 0 0 0 0 2.1594 -4.4665 -0.3510 C 0 0 2 0 0 0 2.3408 -4.6218 -1.4134 H 0 0 0 0 0 0 2.8480 -5.5352 0.5034 C 0 0 0 0 0 0 2.2485 -5.8812 1.7360 C 0 0 0 0 0 0 2.8303 -6.8396 2.5832 C 0 0 0 0 0 0 4.0309 -7.4647 2.2100 C 0 0 0 0 0 0 4.6536 -7.1289 0.9920 C 0 0 0 0 0 0 4.0723 -6.1598 0.1276 C 0 0 0 0 0 0 4.7448 -5.8503 -1.0809 C 0 0 0 0 0 0 5.9542 -6.4859 -1.4199 C 0 0 0 0 0 0 6.5140 -7.4456 -0.5592 C 0 0 0 0 0 0 5.8634 -7.7657 0.6453 C 0 0 0 0 0 0 1.3045 -0.9906 0.8052 C 0 0 0 0 0 0 1.8333 0.0189 -0.0295 C 0 0 0 0 0 0 1.7010 1.3739 0.3317 C 0 0 0 0 0 0 1.0376 1.7237 1.5242 C 0 0 0 0 0 0 0.5030 0.7195 2.3539 C 0 0 0 0 0 0 0.6336 -0.6354 1.9940 C 0 0 0 0 0 0 -0.3084 1.1484 3.8134 Cl 0 0 0 0 0 0 7.1465 0.0993 2.5543 C 0 0 0 0 0 0 7.3492 0.8034 3.7652 O 0 0 0 0 0 0 3.6478 0.1143 2.6108 H 0 0 0 0 0 0 4.7494 1.0994 3.5473 H 0 0 0 0 0 0 4.7165 1.2487 1.7973 H 0 0 0 0 0 0 6.3390 -2.3486 3.6091 H 0 0 0 0 0 0 5.7147 -1.0668 4.6345 H 0 0 0 0 0 0 4.6103 -2.0330 3.6796 H 0 0 0 0 0 0 6.3838 -2.0536 1.0496 H 0 0 0 0 0 0 5.7468 -0.5955 0.3236 H 0 0 0 0 0 0 3.6980 -1.9356 1.8126 H 0 0 0 0 0 0 -0.4590 -2.8528 -0.1405 H 0 0 0 0 0 0 1.3249 -5.4077 2.0370 H 0 0 0 0 0 0 2.3539 -7.0953 3.5183 H 0 0 0 0 0 0 4.4727 -8.2013 2.8650 H 0 0 0 0 0 0 4.3657 -5.1154 -1.7724 H 0 0 0 0 0 0 6.4532 -6.2314 -2.3437 H 0 0 0 0 0 0 7.4417 -7.9333 -0.8208 H 0 0 0 0 0 0 6.2999 -8.5021 1.3040 H 0 0 0 0 0 0 2.3422 -0.2386 -0.9483 H 0 0 0 0 0 0 2.1091 2.1453 -0.3053 H 0 0 0 0 0 0 0.9369 2.7622 1.8046 H 0 0 0 0 0 0 0.2255 -1.4005 2.6390 H 0 0 0 0 0 0 7.9246 -0.6598 2.4562 H 0 0 0 0 0 0 7.2761 0.7923 1.7212 H 0 0 0 0 0 0 8.2193 1.1736 3.7657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03681738 > 12_R_11_8_14_13 > 33.0764 > 6.0908e-05 > 1 > 12_R_11_8_14_13 > 12_R_11_8_14_13 > ZINC03681738-4215 $$$$ ZINC03684719 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 12.2178 -3.1954 -3.0353 C 0 0 0 0 0 0 12.2100 -1.8414 -3.4223 C 0 0 0 0 0 0 11.9375 -0.8381 -2.4718 C 0 0 0 0 0 0 11.6749 -1.1857 -1.1298 C 0 0 0 0 0 0 11.6774 -2.5438 -0.7470 C 0 0 0 0 0 0 11.9500 -3.5465 -1.6981 C 0 0 0 0 0 0 11.3808 -0.1070 -0.1073 C 0 0 0 0 0 0 9.5945 0.2058 -0.0618 S 0 0 0 0 0 0 9.5245 1.5072 1.2127 C 0 0 0 0 0 0 8.1404 2.0532 1.5473 C 0 0 0 0 0 0 8.1101 3.1403 2.6261 C 0 0 0 0 0 0 6.8802 3.6133 2.9106 N 0 0 0 0 0 0 5.7037 3.1509 2.2704 C 0 0 0 0 0 0 4.4201 3.6492 2.5708 C 0 0 0 0 0 0 3.3068 3.1247 1.8773 C 0 0 0 0 0 0 3.4913 2.1145 0.8998 C 0 0 0 0 0 0 5.8457 2.1440 1.2902 C 0 0 0 0 0 0 7.0908 1.6129 0.9493 N 0 0 0 0 0 0 2.4719 1.5643 0.1925 N 0 0 0 0 0 0 1.1892 2.2287 -0.0586 C 0 0 0 0 0 0 0.0194 1.4331 0.5491 C 0 0 0 0 0 0 0.0076 -0.0068 0.0130 C 0 0 0 0 0 0 1.3799 -0.6638 0.2307 C 0 0 2 0 0 0 1.5519 -0.8229 1.2971 H 0 0 0 0 0 0 2.5101 0.2042 -0.3548 C 0 0 0 0 0 0 1.4108 -1.9101 -0.4203 O 0 0 0 0 0 0 9.1182 3.5512 3.1889 O 0 0 0 0 0 0 12.4274 -3.9648 -3.7645 H 0 0 0 0 0 0 12.4128 -1.5731 -4.4492 H 0 0 0 0 0 0 11.9289 0.1980 -2.7780 H 0 0 0 0 0 0 11.4685 -2.8219 0.2758 H 0 0 0 0 0 0 11.9534 -4.5858 -1.4026 H 0 0 0 0 0 0 11.9135 0.8088 -0.3663 H 0 0 0 0 0 0 11.7301 -0.4201 0.8773 H 0 0 0 0 0 0 10.1552 2.3361 0.8890 H 0 0 0 0 0 0 9.9724 1.1141 2.1263 H 0 0 0 0 0 0 4.2836 4.4162 3.3197 H 0 0 0 0 0 0 2.3236 3.4977 2.1247 H 0 0 0 0 0 0 1.0519 2.3056 -1.1388 H 0 0 0 0 0 0 1.1811 3.2553 0.3056 H 0 0 0 0 0 0 -0.9276 1.9218 0.3141 H 0 0 0 0 0 0 0.0981 1.4220 1.6373 H 0 0 0 0 0 0 -0.7793 -0.5842 0.5009 H 0 0 0 0 0 0 -0.2338 0.0060 -1.0519 H 0 0 0 0 0 0 3.4633 -0.2870 -0.1595 H 0 0 0 0 0 0 2.4138 0.2614 -1.4403 H 0 0 0 0 0 0 0.7725 -2.4961 -0.0352 H 0 0 0 0 0 0 6.8250 4.3309 3.6165 H 0 0 0 0 0 0 4.7516 1.6813 0.6633 N 0 3 0 0 0 0 4.9129 0.9631 -0.0462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 27 2 0 0 0 12 48 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 17 49 2 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03684719 > 23_R_26_25_22_24 > 33.9618 > 6.93195e-05 > 1 > 23_R_26_25_22_24 > 23_R_26_25_22_24 > ZINC03684719-4216 $$$$ ZINC03684770 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3760 0.8110 -0.8867 C 0 0 0 0 0 0 0.5562 0.8123 -1.9419 C 0 0 0 0 0 0 1.8960 0.4529 -1.6991 C 0 0 0 0 0 0 2.3106 0.0834 -0.3999 C 0 0 0 0 0 0 1.3727 0.0889 0.6541 C 0 0 0 0 0 0 0.0328 0.4501 0.4115 C 0 0 0 0 0 0 3.7576 -0.2994 -0.1159 C 0 0 0 0 0 0 4.4680 -0.9764 -1.2025 N 0 0 0 0 0 0 5.7227 -0.3394 -1.6133 C 0 0 0 0 0 0 6.8334 -0.4924 -0.5590 C 0 0 0 0 0 0 7.2824 -1.8315 -0.5068 O 0 0 0 0 0 0 4.0033 -2.1030 -1.7973 C 0 0 0 0 0 0 3.1913 -3.0190 -1.0927 C 0 0 0 0 0 0 2.7115 -4.1604 -1.7544 C 0 0 0 0 0 0 3.0597 -4.3433 -3.1024 C 0 0 0 0 0 0 3.8733 -3.3791 -3.7394 C 0 0 0 0 0 0 4.3219 -2.2884 -3.0979 N 0 0 0 0 0 0 4.2398 -3.5271 -5.0855 N 0 0 0 0 0 0 3.8311 -4.5540 -5.7332 C 0 0 0 0 0 0 2.9416 -5.6520 -5.1426 C 0 0 0 0 0 0 2.6210 -5.4633 -3.8501 N 0 0 0 0 0 0 2.5428 -6.6181 -5.7887 O 0 0 0 0 0 0 4.2398 -4.7256 -7.1890 C 0 0 0 0 0 0 5.5213 -5.5264 -7.3623 C 0 0 0 0 0 0 6.7770 -4.8974 -7.2179 C 0 0 0 0 0 0 7.9630 -5.6411 -7.3764 C 0 0 0 0 0 0 7.8997 -7.0140 -7.6797 C 0 0 0 0 0 0 6.6498 -7.6450 -7.8231 C 0 0 0 0 0 0 5.4620 -6.9042 -7.6650 C 0 0 0 0 0 0 9.0399 -7.7273 -7.8319 F 0 0 0 0 0 0 -1.4038 1.0864 -1.0739 H 0 0 0 0 0 0 0.2453 1.0866 -2.9395 H 0 0 0 0 0 0 2.6035 0.4512 -2.5168 H 0 0 0 0 0 0 1.6763 -0.1860 1.6537 H 0 0 0 0 0 0 -0.6823 0.4500 1.2213 H 0 0 0 0 0 0 4.2779 0.6184 0.1579 H 0 0 0 0 0 0 3.7959 -0.9373 0.7675 H 0 0 0 0 0 0 6.0848 -0.7216 -2.5680 H 0 0 0 0 0 0 5.5229 0.7186 -1.7844 H 0 0 0 0 0 0 7.6793 0.1390 -0.8339 H 0 0 0 0 0 0 6.5052 -0.1690 0.4290 H 0 0 0 0 0 0 7.9983 -1.8992 0.1058 H 0 0 0 0 0 0 2.9333 -2.8622 -0.0577 H 0 0 0 0 0 0 2.0905 -4.8742 -1.2343 H 0 0 0 0 0 0 2.0404 -6.1543 -3.4043 H 0 0 0 0 0 0 3.4307 -5.1947 -7.7505 H 0 0 0 0 0 0 4.3750 -3.7413 -7.6385 H 0 0 0 0 0 0 6.8351 -3.8449 -6.9770 H 0 0 0 0 0 0 8.9242 -5.1622 -7.2631 H 0 0 0 0 0 0 6.6065 -8.6994 -8.0521 H 0 0 0 0 0 0 4.5067 -7.4001 -7.7691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03684770 > -19.3948 > 0.000103184 > 1 > ZINC03684770-4217 $$$$ ZINC03684830 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 13.0417 0.7824 -2.8037 C 0 0 0 0 0 0 13.0100 2.1221 -3.2364 C 0 0 0 0 0 0 12.5888 3.1376 -2.3556 C 0 0 0 0 0 0 12.2008 2.8166 -1.0375 C 0 0 0 0 0 0 12.2280 1.4723 -0.6094 C 0 0 0 0 0 0 12.6493 0.4575 -1.4908 C 0 0 0 0 0 0 11.7473 3.9086 -0.0901 C 0 0 0 0 0 0 9.9560 4.1410 -0.2569 S 0 0 0 0 0 0 9.6854 5.4695 0.9620 C 0 0 0 0 0 0 8.2497 5.9589 1.1207 C 0 0 0 0 0 0 8.0379 7.0285 2.1968 C 0 0 0 0 0 0 6.7633 7.4479 2.3266 N 0 0 0 0 0 0 5.6979 6.9491 1.5368 C 0 0 0 0 0 0 4.3665 7.3902 1.6769 C 0 0 0 0 0 0 3.3736 6.8313 0.8423 C 0 0 0 0 0 0 3.7236 5.8435 -0.1121 C 0 0 0 0 0 0 6.0055 5.9646 0.5717 C 0 0 0 0 0 0 7.3045 5.4884 0.3870 N 0 0 0 0 0 0 2.8260 5.2550 -0.9430 N 0 0 0 0 0 0 1.5305 5.8427 -1.2900 C 0 0 0 0 0 0 0.3846 5.0918 -0.5915 C 0 0 0 0 0 0 0.4317 3.5936 -0.9335 C 0 0 0 0 0 0 1.8297 3.0017 -0.6479 C 0 0 2 0 0 0 2.0105 3.0598 0.4275 H 0 0 0 0 0 0 2.9148 3.8475 -1.3488 C 0 0 0 0 0 0 1.9168 1.5169 -1.0482 C 0 0 0 0 0 0 1.0481 0.7744 -0.2213 O 0 0 0 0 0 0 8.9493 7.4717 2.8859 O 0 0 0 0 0 0 13.3662 0.0038 -3.4791 H 0 0 0 0 0 0 13.3093 2.3702 -4.2445 H 0 0 0 0 0 0 12.5636 4.1624 -2.6966 H 0 0 0 0 0 0 11.9249 1.2142 0.3949 H 0 0 0 0 0 0 12.6722 -0.5710 -1.1603 H 0 0 0 0 0 0 12.2673 4.8400 -0.3170 H 0 0 0 0 0 0 11.9946 3.6389 0.9374 H 0 0 0 0 0 0 10.3122 6.3191 0.6886 H 0 0 0 0 0 0 10.0423 5.1188 1.9312 H 0 0 0 0 0 0 4.1030 8.1383 2.4108 H 0 0 0 0 0 0 2.3504 7.1563 0.9653 H 0 0 0 0 0 0 1.4010 5.7793 -2.3718 H 0 0 0 0 0 0 1.4952 6.9065 -1.0555 H 0 0 0 0 0 0 -0.5778 5.5094 -0.8921 H 0 0 0 0 0 0 0.4513 5.2229 0.4896 H 0 0 0 0 0 0 0.1753 3.4479 -1.9840 H 0 0 0 0 0 0 -0.3291 3.0608 -0.3599 H 0 0 0 0 0 0 3.8953 3.4285 -1.1224 H 0 0 0 0 0 0 2.7997 3.7830 -2.4318 H 0 0 0 0 0 0 2.9315 1.1369 -0.9170 H 0 0 0 0 0 0 1.6467 1.3713 -2.0957 H 0 0 0 0 0 0 1.0690 -0.1394 -0.4739 H 0 0 0 0 0 0 6.5886 8.1516 3.0272 H 0 0 0 0 0 0 5.0209 5.4669 -0.1942 N 0 3 0 0 0 0 5.2999 4.7686 -0.8853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 28 2 0 0 0 12 51 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 19 1 0 0 0 16 52 1 0 0 0 17 52 2 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03684830 > 23_R_26_25_22_24 > 42.7828 > 7.59438e-05 > 1 > 23_R_26_25_22_24 > 23_R_26_25_22_24 > ZINC03684830-4218 $$$$ ZINC03684830 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 15.1141 3.1146 -2.6885 C 0 0 0 0 0 0 15.1277 3.7625 -1.4383 C 0 0 0 0 0 0 14.0165 3.6600 -0.5788 C 0 0 0 0 0 0 12.8883 2.9061 -0.9662 C 0 0 0 0 0 0 12.8760 2.2627 -2.2219 C 0 0 0 0 0 0 13.9878 2.3658 -3.0807 C 0 0 0 0 0 0 11.6910 2.7976 -0.0447 C 0 0 0 0 0 0 10.4913 4.0918 -0.4683 S 0 0 0 0 0 0 9.2179 3.7755 0.7842 C 0 0 0 0 0 0 8.0682 4.7537 0.6048 C 0 0 0 0 0 0 8.2100 6.1405 0.8759 C 0 0 0 0 0 0 7.1718 6.9940 0.7366 N 0 0 0 0 0 0 5.9975 6.4836 0.3109 C 0 0 0 0 0 0 4.8647 7.2977 0.1229 C 0 0 0 0 0 0 3.6549 6.7323 -0.3321 C 0 0 0 0 0 0 3.5852 5.3441 -0.5944 C 0 0 0 0 0 0 5.8720 5.0954 0.0331 C 0 0 0 0 0 0 6.8928 4.2285 0.1816 N 0 0 0 0 0 0 2.4592 4.7247 -1.0332 N 0 0 0 0 0 0 1.3559 5.4218 -1.6984 C 0 0 0 0 0 0 0.1486 5.5580 -0.7557 C 0 0 0 0 0 0 -0.2909 4.1790 -0.2374 C 0 0 0 0 0 0 0.8988 3.4097 0.3783 C 0 0 2 0 0 0 1.2352 3.9552 1.2626 H 0 0 0 0 0 0 2.0762 3.3697 -0.6201 C 0 0 0 0 0 0 0.4900 1.9974 0.8379 C 0 0 0 0 0 0 -0.4237 2.1189 1.9051 O 0 0 0 0 0 0 9.4016 6.6646 1.2646 O 0 0 0 0 0 0 15.9670 3.1936 -3.3474 H 0 0 0 0 0 0 15.9917 4.3389 -1.1398 H 0 0 0 0 0 0 14.0362 4.1641 0.3766 H 0 0 0 0 0 0 12.0140 1.6906 -2.5331 H 0 0 0 0 0 0 13.9776 1.8718 -4.0417 H 0 0 0 0 0 0 12.0068 2.9051 0.9938 H 0 0 0 0 0 0 11.2307 1.8139 -0.1457 H 0 0 0 0 0 0 9.6428 3.8899 1.7823 H 0 0 0 0 0 0 8.8663 2.7467 0.6951 H 0 0 0 0 0 0 4.9346 8.3557 0.3320 H 0 0 0 0 0 0 2.7970 7.3790 -0.4518 H 0 0 0 0 0 0 1.0657 4.8489 -2.5809 H 0 0 0 0 0 0 1.6642 6.3972 -2.0750 H 0 0 0 0 0 0 -0.6818 6.0397 -1.2746 H 0 0 0 0 0 0 0.3985 6.2038 0.0874 H 0 0 0 0 0 0 -0.7233 3.6002 -1.0551 H 0 0 0 0 0 0 -1.0862 4.2994 0.5007 H 0 0 0 0 0 0 2.9133 2.8405 -0.1652 H 0 0 0 0 0 0 1.7975 2.7948 -1.5047 H 0 0 0 0 0 0 1.3571 1.4332 1.1854 H 0 0 0 0 0 0 0.0362 1.4300 0.0232 H 0 0 0 0 0 0 -0.7225 1.2595 2.1725 H 0 0 0 0 0 0 10.1417 6.2470 0.8436 H 0 0 0 0 0 0 4.6972 4.6018 -0.3953 N 0 3 0 0 0 0 4.6856 3.6024 -0.5921 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 19 1 0 0 0 16 52 2 0 0 0 17 52 1 0 0 0 17 18 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03684830 > 23_R_26_25_22_24 > 29.8119 > 8.17281e-05 > 1 > 23_R_26_25_22_24 > 23_R_26_25_22_24 > ZINC03684830-4219 $$$$ ZINC03684852 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.1545 3.2769 -0.8839 C 0 0 0 0 0 0 10.9999 3.2699 -2.0109 C 0 0 0 0 0 0 11.9889 4.2602 -2.1580 C 0 0 0 0 0 0 12.1361 5.2574 -1.1760 C 0 0 0 0 0 0 11.2930 5.2673 -0.0473 C 0 0 0 0 0 0 10.2958 4.2785 0.1014 C 0 0 0 0 0 0 9.3804 4.2947 1.3154 C 0 0 0 0 0 0 8.1186 5.1179 1.0920 C 0 0 0 0 0 0 8.1777 6.5906 1.5171 C 0 0 0 0 0 0 7.0489 7.2851 1.2766 N 0 0 0 0 0 0 5.8978 6.7153 0.6808 C 0 0 0 0 0 0 4.7268 7.4556 0.4231 C 0 0 0 0 0 0 3.6293 6.8028 -0.1787 C 0 0 0 0 0 0 3.7172 5.4275 -0.5082 C 0 0 0 0 0 0 5.9479 5.3456 0.3361 C 0 0 0 0 0 0 7.0860 4.5646 0.5609 N 0 0 0 0 0 0 2.7033 4.7331 -1.0844 N 0 0 0 0 0 0 1.6205 5.3587 -1.8464 C 0 0 0 0 0 0 0.3084 5.3451 -1.0444 C 0 0 0 0 0 0 -0.0546 3.9113 -0.6252 C 0 0 0 0 0 0 1.1259 3.2276 0.0995 C 0 0 2 0 0 0 1.3094 3.7649 1.0324 H 0 0 0 0 0 0 2.4058 3.3340 -0.7578 C 0 0 0 0 0 0 0.8036 1.7669 0.4667 C 0 0 0 0 0 0 -0.2333 1.7610 1.4228 O 0 0 0 0 0 0 9.1619 7.1047 2.0360 O 0 0 0 0 0 0 12.7947 4.2549 -3.2445 F 0 0 0 0 0 0 9.4005 2.5096 -0.7825 H 0 0 0 0 0 0 10.8972 2.5052 -2.7668 H 0 0 0 0 0 0 12.9001 6.0122 -1.2925 H 0 0 0 0 0 0 11.4183 6.0387 0.7006 H 0 0 0 0 0 0 9.9296 4.6683 2.1812 H 0 0 0 0 0 0 9.1006 3.2714 1.5680 H 0 0 0 0 0 0 4.6629 8.5031 0.6812 H 0 0 0 0 0 0 2.7260 7.3679 -0.3596 H 0 0 0 0 0 0 1.4852 4.8025 -2.7756 H 0 0 0 0 0 0 1.8773 6.3735 -2.1503 H 0 0 0 0 0 0 -0.5008 5.7724 -1.6391 H 0 0 0 0 0 0 0.4014 5.9735 -0.1574 H 0 0 0 0 0 0 -0.3352 3.3309 -1.5055 H 0 0 0 0 0 0 -0.9356 3.9278 0.0192 H 0 0 0 0 0 0 3.2333 2.8663 -0.2243 H 0 0 0 0 0 0 2.2843 2.7717 -1.6849 H 0 0 0 0 0 0 1.6755 1.2709 0.8966 H 0 0 0 0 0 0 0.5019 1.1936 -0.4118 H 0 0 0 0 0 0 -0.4740 0.8675 1.6300 H 0 0 0 0 0 0 7.0550 8.2581 1.5406 H 0 0 0 0 0 0 4.8713 4.7750 -0.2318 N 0 3 0 0 0 0 4.9598 3.7893 -0.4809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 26 2 0 0 0 10 47 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 17 1 0 0 0 14 48 1 0 0 0 15 48 2 0 0 0 15 16 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03684852 > 21_R_24_23_20_22 > 41.8108 > 8.30779e-05 > 1 > 21_R_24_23_20_22 > 21_R_24_23_20_22 > ZINC03684852-4220 $$$$ ZINC03684852 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.2294 3.0299 -0.5925 C 0 0 0 0 0 0 10.9633 2.9211 -1.7903 C 0 0 0 0 0 0 11.6535 4.0367 -2.2990 C 0 0 0 0 0 0 11.6128 5.2621 -1.6085 C 0 0 0 0 0 0 10.8807 5.3747 -0.4100 C 0 0 0 0 0 0 10.1833 4.2581 0.1030 C 0 0 0 0 0 0 9.3848 4.3761 1.3909 C 0 0 0 0 0 0 8.1466 5.2446 1.2241 C 0 0 0 0 0 0 8.0954 6.6003 1.6483 C 0 0 0 0 0 0 6.9872 7.3501 1.4597 N 0 0 0 0 0 0 5.9336 6.7721 0.8457 C 0 0 0 0 0 0 4.7437 7.4815 0.5953 C 0 0 0 0 0 0 3.6653 6.8463 -0.0561 C 0 0 0 0 0 0 3.7842 5.4936 -0.4522 C 0 0 0 0 0 0 5.9986 5.4162 0.4278 C 0 0 0 0 0 0 7.0896 4.6502 0.6179 N 0 0 0 0 0 0 2.7935 4.8117 -1.0829 N 0 0 0 0 0 0 1.6979 5.4580 -1.8093 C 0 0 0 0 0 0 0.3856 5.3654 -1.0129 C 0 0 0 0 0 0 0.0538 3.9003 -0.6859 C 0 0 0 0 0 0 1.2488 3.1964 -0.0056 C 0 0 2 0 0 0 1.4196 3.6748 0.9612 H 0 0 0 0 0 0 2.5264 3.3874 -0.8516 C 0 0 0 0 0 0 0.9578 1.7079 0.2634 C 0 0 0 0 0 0 -0.0759 1.6176 1.2185 O 0 0 0 0 0 0 9.1510 7.2106 2.2514 O 0 0 0 0 0 0 12.3518 3.9323 -3.4526 F 0 0 0 0 0 0 9.7041 2.1640 -0.2157 H 0 0 0 0 0 0 11.0021 1.9828 -2.3243 H 0 0 0 0 0 0 12.1469 6.1135 -2.0049 H 0 0 0 0 0 0 10.8600 6.3256 0.1024 H 0 0 0 0 0 0 10.0303 4.7638 2.1787 H 0 0 0 0 0 0 9.0768 3.3851 1.7275 H 0 0 0 0 0 0 4.6682 8.5131 0.9081 H 0 0 0 0 0 0 2.7582 7.4109 -0.2209 H 0 0 0 0 0 0 1.5760 4.9566 -2.7710 H 0 0 0 0 0 0 1.9309 6.4951 -2.0512 H 0 0 0 0 0 0 -0.4322 5.8115 -1.5815 H 0 0 0 0 0 0 0.4636 5.9388 -0.0880 H 0 0 0 0 0 0 -0.2152 3.3717 -1.6018 H 0 0 0 0 0 0 -0.8271 3.8570 -0.0425 H 0 0 0 0 0 0 3.3635 2.9013 -0.3508 H 0 0 0 0 0 0 2.4161 2.8864 -1.8147 H 0 0 0 0 0 0 1.8406 1.2021 0.6582 H 0 0 0 0 0 0 0.6652 1.1884 -0.6509 H 0 0 0 0 0 0 -0.3018 0.7080 1.3631 H 0 0 0 0 0 0 9.9193 6.6773 2.3775 H 0 0 0 0 0 0 4.9440 4.8524 -0.1861 N 0 3 0 0 0 0 5.0700 3.8837 -0.4752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 17 1 0 0 0 14 48 2 0 0 0 15 48 1 0 0 0 15 16 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03684852 > 21_R_24_23_20_22 > 31.3841 > 6.74602e-05 > 1 > 21_R_24_23_20_22 > 21_R_24_23_20_22 > ZINC03684852-4221 $$$$ ZINC03771454 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.3619 -1.1076 1.8243 C 0 0 0 0 0 0 0.9232 -0.3732 1.9392 N 0 0 0 0 0 0 1.0487 0.8083 1.2592 C 0 0 0 0 0 0 0.1052 1.2748 0.6114 O 0 0 0 0 0 0 2.3473 1.4972 1.3126 C 0 0 0 0 0 0 2.5700 2.5674 0.5055 C 0 0 0 0 0 0 3.8370 3.2783 0.2696 C 0 0 0 0 0 0 3.9372 4.6492 0.5808 C 0 0 0 0 0 0 5.1371 5.3460 0.3423 C 0 0 0 0 0 0 6.2373 4.6772 -0.2263 C 0 0 0 0 0 0 6.1361 3.3134 -0.5622 C 0 0 0 0 0 0 4.9354 2.6076 -0.3188 C 0 0 0 0 0 0 4.7753 1.2867 -0.6664 O 0 0 0 0 0 0 5.8804 0.4197 -0.4407 C 0 0 0 0 0 0 5.3608 -0.9796 -0.0862 C 0 0 0 0 0 0 4.1537 -1.1702 0.0722 O 0 0 0 0 0 0 6.2968 -1.9365 0.0402 N 0 0 0 0 0 0 6.1378 -3.3027 0.4013 C 0 0 0 0 0 0 7.1861 -4.1877 0.0675 C 0 0 0 0 0 0 7.1082 -5.5508 0.4147 C 0 0 0 0 0 0 5.9862 -6.0401 1.1074 C 0 0 0 0 0 0 4.9423 -5.1650 1.4561 C 0 0 0 0 0 0 5.0162 -3.8021 1.1093 C 0 0 0 0 0 0 5.9158 -7.3493 1.4412 F 0 0 0 0 0 0 3.3452 0.9592 2.2459 C 0 0 0 0 0 0 4.4298 1.4759 2.5184 O 0 0 0 0 0 0 3.0380 -0.1921 2.8469 N 0 0 0 0 0 0 1.9134 -0.9271 2.7198 C 0 0 0 0 0 0 1.8599 -2.3786 3.5491 S 0 0 0 0 0 0 -0.2014 -2.0940 1.3858 H 0 0 0 0 0 0 -0.8200 -1.2420 2.8055 H 0 0 0 0 0 0 -1.1239 -0.6327 1.2054 H 0 0 0 0 0 0 1.7746 2.8876 -0.1524 H 0 0 0 0 0 0 3.0944 5.1680 1.0138 H 0 0 0 0 0 0 5.2110 6.3946 0.5922 H 0 0 0 0 0 0 7.1556 5.2138 -0.4159 H 0 0 0 0 0 0 6.9796 2.8231 -1.0234 H 0 0 0 0 0 0 6.4998 0.3735 -1.3369 H 0 0 0 0 0 0 6.4996 0.7688 0.3880 H 0 0 0 0 0 0 7.2348 -1.6520 -0.1915 H 0 0 0 0 0 0 8.0577 -3.8352 -0.4640 H 0 0 0 0 0 0 7.9082 -6.2271 0.1525 H 0 0 0 0 0 0 4.0836 -5.5395 1.9941 H 0 0 0 0 0 0 4.1994 -3.1628 1.4069 H 0 0 0 0 0 0 3.7494 -0.5759 3.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 M END > ZINC03771454 > -15.5763 > 0.000122666 > 1 > ZINC03771454-4222 $$$$ ZINC03772466 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.1143 1.2212 -2.6365 C 0 0 0 0 0 0 -0.9459 1.3063 -1.3514 C 0 0 0 0 0 0 -0.1408 0.9250 -0.1017 C 0 0 0 0 0 0 -1.1585 1.0385 1.3994 S 0 0 0 0 0 0 -0.0102 0.5864 2.6869 C 0 0 0 0 0 0 -0.4921 0.6607 3.9264 N 0 0 0 0 0 0 0.3793 0.3005 4.8889 C 0 0 0 0 0 0 1.7011 -0.0955 4.5763 C 0 0 0 0 0 0 2.0964 -0.1408 3.2786 N 0 0 0 0 0 0 1.2226 0.2017 2.3182 N 0 0 0 0 0 0 2.6799 -0.4543 5.6207 C 0 0 0 0 0 0 4.0304 -0.0465 5.5257 C 0 0 0 0 0 0 4.9511 -0.3492 6.5474 C 0 0 0 0 0 0 4.5299 -1.0664 7.6819 C 0 0 0 0 0 0 3.1919 -1.4878 7.7868 C 0 0 0 0 0 0 2.2720 -1.1884 6.7625 C 0 0 0 0 0 0 1.0084 -1.6369 6.8727 N 0 0 0 0 0 0 -0.1080 -0.7051 6.9849 C 0 0 2 0 0 0 -1.0010 -1.2500 6.6712 H 0 0 0 0 0 0 -0.0565 0.4419 6.1830 O 0 0 0 0 0 0 -0.2522 -0.2344 8.4171 C 0 0 0 0 0 0 -1.2049 -0.8347 9.2662 C 0 0 0 0 0 0 -1.3200 -0.4204 10.6066 C 0 0 0 0 0 0 -0.4740 0.5878 11.1013 C 0 0 0 0 0 0 0.4925 1.1931 10.2755 C 0 0 0 0 0 0 0.5959 0.7733 8.9272 C 0 0 0 0 0 0 1.2828 2.1643 10.8556 O 0 0 0 0 0 0 2.2859 2.7680 10.0514 C 0 0 0 0 0 0 -0.5693 0.9960 12.3956 O 0 0 0 0 0 0 0.7434 1.8935 -2.5974 H 0 0 0 0 0 0 0.2592 0.2098 -2.7992 H 0 0 0 0 0 0 -0.7125 1.4974 -3.5053 H 0 0 0 0 0 0 -1.8143 0.6521 -1.4393 H 0 0 0 0 0 0 -1.3347 2.3193 -1.2394 H 0 0 0 0 0 0 0.2393 -0.0932 -0.1954 H 0 0 0 0 0 0 0.7218 1.5839 0.0064 H 0 0 0 0 0 0 4.3625 0.5145 4.6636 H 0 0 0 0 0 0 5.9793 -0.0271 6.4615 H 0 0 0 0 0 0 5.2319 -1.2982 8.4699 H 0 0 0 0 0 0 2.8721 -2.0423 8.6579 H 0 0 0 0 0 0 0.8224 -2.4039 6.2410 H 0 0 0 0 0 0 -1.8498 -1.6169 8.8942 H 0 0 0 0 0 0 -2.0514 -0.8768 11.2571 H 0 0 0 0 0 0 1.3254 1.2037 8.2593 H 0 0 0 0 0 0 2.8333 3.4993 10.6460 H 0 0 0 0 0 0 3.0054 2.0312 9.6909 H 0 0 0 0 0 0 1.8510 3.2943 9.2006 H 0 0 0 0 0 0 0.0738 1.6783 12.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03772466 > 18_R_20_17_21_19 > 19.3132 > 0.00013381 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC03772466-4223 $$$$ ZINC03772467 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.7910 -7.1082 -2.7982 C 0 0 0 0 0 0 -0.4543 -5.6966 -3.2927 C 0 0 0 0 0 0 -0.3298 -4.6841 -2.1462 C 0 0 0 0 0 0 0.0685 -3.0249 -2.7709 S 0 0 0 0 0 0 0.1269 -2.0480 -1.2799 C 0 0 0 0 0 0 0.3339 -0.7453 -1.4649 N 0 0 0 0 0 0 0.3929 -0.0207 -0.3304 C 0 0 0 0 0 0 0.2192 -0.6218 0.9385 C 0 0 0 0 0 0 0.0152 -1.9612 1.0215 N 0 0 0 0 0 0 -0.0264 -2.6861 -0.1080 N 0 0 0 0 0 0 0.2409 0.1633 2.1876 C 0 0 0 0 0 0 -0.6667 -0.1102 3.2368 C 0 0 0 0 0 0 -0.6755 0.6718 4.4080 C 0 0 0 0 0 0 0.2272 1.7420 4.5442 C 0 0 0 0 0 0 1.1430 2.0208 3.5135 C 0 0 0 0 0 0 1.1544 1.2357 2.3437 C 0 0 0 0 0 0 2.0665 1.5021 1.3913 N 0 0 0 0 0 0 1.6540 1.9525 0.0669 C 0 0 1 0 0 0 2.4803 1.7258 -0.6104 H 0 0 0 0 0 0 0.5241 1.3370 -0.4862 O 0 0 0 0 0 0 1.3790 3.4417 0.0848 C 0 0 0 0 0 0 2.3615 4.3477 -0.3657 C 0 0 0 0 0 0 2.1204 5.7338 -0.3213 C 0 0 0 0 0 0 0.8998 6.2149 0.1843 C 0 0 0 0 0 0 -0.0909 5.3299 0.6507 C 0 0 0 0 0 0 0.1591 3.9373 0.5961 C 0 0 0 0 0 0 -1.2498 5.8983 1.1388 O 0 0 0 0 0 0 -2.2518 5.0275 1.6437 C 0 0 0 0 0 0 0.6535 7.5518 0.2385 O 0 0 0 0 0 0 -1.7398 -7.1227 -2.2609 H 0 0 0 0 0 0 -0.8727 -7.8035 -3.6340 H 0 0 0 0 0 0 -0.0193 -7.4862 -2.1268 H 0 0 0 0 0 0 -1.2250 -5.3649 -3.9898 H 0 0 0 0 0 0 0.4787 -5.7248 -3.8571 H 0 0 0 0 0 0 0.4503 -4.9972 -1.4510 H 0 0 0 0 0 0 -1.2634 -4.6346 -1.5841 H 0 0 0 0 0 0 -1.3721 -0.9233 3.1384 H 0 0 0 0 0 0 -1.3781 0.4521 5.1995 H 0 0 0 0 0 0 0.2220 2.3469 5.4395 H 0 0 0 0 0 0 1.8382 2.8413 3.6227 H 0 0 0 0 0 0 2.7987 0.8058 1.3628 H 0 0 0 0 0 0 3.3048 3.9839 -0.7450 H 0 0 0 0 0 0 2.8704 6.4288 -0.6692 H 0 0 0 0 0 0 -0.5674 3.2219 0.9478 H 0 0 0 0 0 0 -1.8811 4.4365 2.4826 H 0 0 0 0 0 0 -3.0947 5.6174 2.0034 H 0 0 0 0 0 0 -2.6255 4.3580 0.8677 H 0 0 0 0 0 0 -0.2139 7.6734 0.6004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03772467 > 18_S_20_17_21_19 > 19.3132 > 0.000104889 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC03772467-4224 $$$$ ZINC03779125 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.3235 5.3020 -0.6411 C 0 0 0 0 0 0 7.5402 6.3713 0.0943 C 0 0 0 0 0 0 7.2129 7.5918 -0.5274 C 0 0 0 0 0 0 6.3992 8.5152 0.1590 C 0 0 0 0 0 0 6.0567 8.2709 1.5104 C 0 0 0 0 0 0 6.4171 7.0332 2.0913 C 0 0 0 0 0 0 6.0128 6.6584 3.5060 C 0 0 0 0 0 0 5.1120 9.4274 2.3896 Cl 0 0 0 0 0 0 5.8043 9.5171 -0.5229 N 0 0 0 0 0 0 4.7703 9.1811 -1.5076 C 0 0 0 0 0 0 4.0494 7.8815 -1.1693 C 0 0 0 0 0 0 4.4322 6.6752 -1.7933 C 0 0 0 0 0 0 3.9718 5.4424 -1.2914 C 0 0 0 0 0 0 3.1045 5.3959 -0.1807 C 0 0 0 0 0 0 2.6652 6.6102 0.3881 C 0 0 0 0 0 0 3.1312 7.8459 -0.1001 C 0 0 0 0 0 0 2.6239 4.1125 0.3559 C 0 0 0 0 0 0 1.2616 3.7915 0.1558 C 0 0 0 0 0 0 0.7133 2.5927 0.6460 C 0 0 0 0 0 0 1.5295 1.6944 1.3519 C 0 0 0 0 0 0 2.8854 2.0055 1.5593 C 0 0 0 0 0 0 3.4538 3.2037 1.0730 C 0 0 0 0 0 0 4.8891 3.4204 1.3569 C 0 0 0 0 0 0 6.6560 3.4296 2.4894 N 0 0 0 0 0 0 6.9587 3.1256 1.2219 N 0 0 0 0 0 0 5.8525 3.1643 0.4634 N 0 0 0 0 0 0 8.9976 5.7413 -1.3760 H 0 0 0 0 0 0 8.9248 4.7084 0.0488 H 0 0 0 0 0 0 7.6436 4.6282 -1.1645 H 0 0 0 0 0 0 7.4826 7.7648 -1.5581 H 0 0 0 0 0 0 6.1056 7.5065 4.1838 H 0 0 0 0 0 0 4.9768 6.3176 3.5212 H 0 0 0 0 0 0 6.6372 5.8565 3.9008 H 0 0 0 0 0 0 5.4550 10.2175 0.1201 H 0 0 0 0 0 0 5.2195 9.1067 -2.4992 H 0 0 0 0 0 0 4.0394 9.9899 -1.5570 H 0 0 0 0 0 0 5.1373 6.6786 -2.6114 H 0 0 0 0 0 0 4.3076 4.5160 -1.7379 H 0 0 0 0 0 0 1.9871 6.5869 1.2294 H 0 0 0 0 0 0 2.8288 8.7588 0.3922 H 0 0 0 0 0 0 0.6285 4.4777 -0.3872 H 0 0 0 0 0 0 -0.3292 2.3635 0.4805 H 0 0 0 0 0 0 1.1232 0.7697 1.7347 H 0 0 0 0 0 0 3.5215 1.3209 2.1025 H 0 0 0 0 0 0 7.0965 6.1280 1.3492 N 0 3 0 0 0 0 7.1716 5.1557 1.7158 H 0 0 0 0 0 0 5.3385 3.6496 2.5984 N 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 2 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 45 46 1 0 0 0 M CHG 2 45 1 47 -1 M END > ZINC03779125 > -37.5886 > 9.3616e-05 > 1 > ZINC03779125-4225 $$$$ ZINC03786584 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 8.4690 5.0021 3.8926 C 0 0 0 0 0 0 8.0825 6.2558 3.0982 C 0 0 0 0 0 0 6.5621 6.4155 2.9489 C 0 0 0 0 0 0 6.1909 7.6455 2.1352 C 0 0 0 0 0 0 5.9671 7.6000 0.7414 C 0 0 0 0 0 0 5.6473 8.8343 0.1174 C 0 0 0 0 0 0 5.3883 9.1510 -1.1570 N 0 0 0 0 0 0 5.1315 10.5130 -1.2180 N 0 0 0 0 0 0 5.2359 11.0252 0.0081 C 0 0 0 0 0 0 5.5623 10.0196 0.8728 N 0 0 0 0 0 0 5.8090 9.9475 2.2474 C 0 0 0 0 0 0 6.1253 8.7833 2.8512 N 0 0 0 0 0 0 5.7398 11.1759 3.1323 C 0 0 0 0 0 0 4.9822 12.7762 0.3991 S 0 0 0 0 0 0 6.0708 6.3231 -0.0847 C 0 0 0 0 0 0 4.8197 5.4642 -0.0230 C 0 0 0 0 0 0 3.6021 5.9413 -0.5484 C 0 0 0 0 0 0 2.4496 5.1320 -0.5109 C 0 0 0 0 0 0 2.4820 3.8360 0.0541 C 0 0 0 0 0 0 3.7091 3.3741 0.5801 C 0 0 0 0 0 0 4.8688 4.1691 0.5308 C 0 0 0 0 0 0 1.2542 3.0084 0.1083 C 0 0 0 0 0 0 0.0595 3.6211 0.5590 C 0 0 0 0 0 0 -1.1458 2.9023 0.6589 C 0 0 0 0 0 0 -1.1750 1.5431 0.3090 C 0 0 0 0 0 0 0.0027 0.9195 -0.1396 C 0 0 0 0 0 0 1.2191 1.6285 -0.2518 C 0 0 0 0 0 0 2.3918 0.8785 -0.7437 C 0 0 0 0 0 0 3.9158 -0.5475 -0.8519 N 0 0 0 0 0 0 3.9418 0.2002 -1.9688 N 0 0 0 0 0 0 2.9620 1.1170 -1.9309 N 0 0 0 0 0 0 8.0534 5.0293 4.9003 H 0 0 0 0 0 0 8.1028 4.0978 3.4045 H 0 0 0 0 0 0 9.5521 4.9149 3.9814 H 0 0 0 0 0 0 8.5435 6.2107 2.1111 H 0 0 0 0 0 0 8.4923 7.1395 3.5889 H 0 0 0 0 0 0 6.1053 6.5012 3.9361 H 0 0 0 0 0 0 6.1248 5.5213 2.5115 H 0 0 0 0 0 0 6.4655 11.9224 2.8105 H 0 0 0 0 0 0 4.7411 11.6111 3.1061 H 0 0 0 0 0 0 5.9630 10.9204 4.1687 H 0 0 0 0 0 0 4.6748 13.1145 -0.8563 H 0 0 0 0 0 0 6.9398 5.7482 0.2345 H 0 0 0 0 0 0 6.2568 6.5764 -1.1291 H 0 0 0 0 0 0 3.5498 6.9219 -0.9990 H 0 0 0 0 0 0 1.5308 5.5049 -0.9374 H 0 0 0 0 0 0 3.7725 2.3793 0.9999 H 0 0 0 0 0 0 5.7932 3.7611 0.9112 H 0 0 0 0 0 0 0.0727 4.6616 0.8457 H 0 0 0 0 0 0 -2.0421 3.3925 1.0080 H 0 0 0 0 0 0 -2.0905 0.9759 0.3829 H 0 0 0 0 0 0 -0.0024 -0.1260 -0.4125 H 0 0 0 0 0 0 2.9180 -0.1415 -0.0523 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M CHG 1 53 -1 M END > ZINC03786584 > 19.1884 > 4.96124e-05 > 1 > ZINC03786584-4226 $$$$ ZINC03786861 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.0297 1.5818 0.1398 C 0 0 0 0 0 0 1.1463 2.4407 0.1203 C 0 0 0 0 0 0 0.9660 3.8301 -0.0020 C 0 0 0 0 0 0 -0.3323 4.3619 -0.1007 C 0 0 0 0 0 0 -1.4508 3.5054 -0.0819 C 0 0 0 0 0 0 -1.2786 2.1061 0.0337 C 0 0 0 0 0 0 -2.4777 1.1603 0.0458 C 0 0 0 0 0 0 -3.2120 1.1924 1.3848 C 0 0 0 0 0 0 -4.0627 2.2689 1.7287 C 0 0 0 0 0 0 -4.7383 2.2766 2.9649 C 0 0 0 0 0 0 -4.5687 1.2125 3.8689 C 0 0 0 0 0 0 -3.7193 0.1414 3.5384 C 0 0 0 0 0 0 -3.0423 0.1312 2.3029 C 0 0 0 0 0 0 -5.2234 1.2184 5.0521 F 0 0 0 0 0 0 -3.4164 1.3313 -1.1841 C 0 0 0 0 0 0 -4.5806 0.3169 -1.1881 C 0 0 0 0 0 0 -5.4889 0.4911 -2.4179 C 0 0 0 0 0 0 -3.6074 1.3750 -3.7301 C 0 0 0 0 0 0 -2.6617 1.2187 -2.5264 C 0 0 0 0 0 0 -5.5716 0.4499 -4.9009 C 0 0 0 0 0 0 -6.3943 -0.8344 -5.1381 C 0 0 0 0 0 0 -7.2374 -0.7103 -6.3155 N 0 0 0 0 0 0 -8.5048 -0.1496 -6.3891 C 0 0 0 0 0 0 -9.2031 -0.1604 -7.5393 C 0 0 0 0 0 0 -10.4715 0.4107 -7.6122 N 0 0 0 0 0 0 -10.9696 0.3804 -8.4917 H 0 0 0 0 0 0 -11.0731 1.0020 -6.5555 C 0 0 0 0 0 0 -12.1902 1.4880 -6.6943 O 0 0 0 0 0 0 -10.3744 1.0288 -5.3408 N 0 0 0 0 0 0 -9.2141 0.5042 -5.2556 C 0 0 0 0 0 0 2.0385 4.6533 -0.0279 F 0 0 0 0 0 0 0.1920 0.5188 0.2451 H 0 0 0 0 0 0 2.1463 2.0400 0.2046 H 0 0 0 0 0 0 -0.4625 5.4311 -0.1843 H 0 0 0 0 0 0 -2.4361 3.9395 -0.1492 H 0 0 0 0 0 0 -2.0631 0.1544 -0.0403 H 0 0 0 0 0 0 -4.2028 3.1022 1.0578 H 0 0 0 0 0 0 -5.3851 3.1001 3.2308 H 0 0 0 0 0 0 -3.5870 -0.6683 4.2415 H 0 0 0 0 0 0 -2.3866 -0.6968 2.0751 H 0 0 0 0 0 0 -3.8525 2.3301 -1.1365 H 0 0 0 0 0 0 -4.1882 -0.7009 -1.1513 H 0 0 0 0 0 0 -5.1867 0.4332 -0.2875 H 0 0 0 0 0 0 -5.9891 1.4610 -2.3720 H 0 0 0 0 0 0 -6.2756 -0.2627 -2.3779 H 0 0 0 0 0 0 -4.0181 2.3869 -3.7510 H 0 0 0 0 0 0 -3.0311 1.2547 -4.6495 H 0 0 0 0 0 0 -1.8863 1.9846 -2.5900 H 0 0 0 0 0 0 -2.1384 0.2624 -2.5807 H 0 0 0 0 0 0 -6.2271 1.3209 -4.8371 H 0 0 0 0 0 0 -4.9448 0.6107 -5.7803 H 0 0 0 0 0 0 -5.7289 -1.6864 -5.2883 H 0 0 0 0 0 0 -7.0218 -1.0848 -4.2824 H 0 0 0 0 0 0 -6.9498 -1.2350 -7.1340 H 0 0 0 0 0 0 -8.8619 -0.5876 -8.4716 H 0 0 0 0 0 0 -8.6711 0.5210 -4.3087 H 0 0 0 0 0 0 -4.7151 0.3818 -3.6865 N 0 3 0 0 0 0 -4.2758 -0.5287 -3.6929 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 57 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03786861 > 43.3237 > 7.27691e-05 > 1 > ZINC03786861-4227 $$$$ ZINC03787353 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.1819 1.9324 1.6352 C 0 0 0 0 0 0 -0.0859 1.3083 1.7728 C 0 0 0 0 0 0 -1.2445 1.8794 1.1942 C 0 0 0 0 0 0 -1.0808 3.0821 0.4837 C 0 0 0 0 0 0 0.1549 3.6849 0.3538 C 0 0 0 0 0 0 1.3210 3.1427 0.9162 C 0 0 0 0 0 0 -0.0430 4.8443 -0.3947 N 0 0 0 0 0 0 0.6816 5.4983 -0.6437 H 0 0 0 0 0 0 -1.3388 4.9601 -0.7152 C 0 0 0 0 0 0 -1.8408 5.8611 -1.3819 O 0 0 0 0 0 0 -2.0012 3.8967 -0.1993 N 0 0 0 0 0 0 -3.4479 3.6788 -0.2553 C 0 0 0 0 0 0 -3.9343 3.3920 -1.6894 C 0 0 0 0 0 0 -5.4690 3.3583 -1.7951 C 0 0 0 0 0 0 -5.8688 4.5048 -3.9646 C 0 0 0 0 0 0 -6.2467 4.2837 -5.4387 C 0 0 0 0 0 0 -7.5215 3.5865 -5.5845 N 0 0 0 0 0 0 -7.6759 2.3844 -4.7676 C 0 0 0 0 0 0 -7.2854 2.6193 -3.3002 C 0 0 0 0 0 0 -8.3206 3.7705 -6.7310 C 0 0 0 0 0 0 -8.7649 5.0314 -7.2582 C 0 0 0 0 0 0 -8.6287 6.4065 -6.9475 C 0 0 0 0 0 0 -9.2431 7.3912 -7.7520 C 0 0 0 0 0 0 -10.0072 7.0216 -8.8761 C 0 0 0 0 0 0 -10.1674 5.6634 -9.2008 C 0 0 0 0 0 0 -9.5541 4.6896 -8.3934 C 0 0 0 0 0 0 -9.5199 3.3050 -8.4164 N 0 0 0 0 0 0 -9.9854 2.7140 -9.0924 H 0 0 0 0 0 0 -8.7936 2.7551 -7.4087 N 0 0 0 0 0 0 -10.5910 7.9713 -9.6400 F 0 0 0 0 0 0 2.0526 1.4786 2.0879 H 0 0 0 0 0 0 -0.1656 0.3852 2.3300 H 0 0 0 0 0 0 -2.2068 1.4031 1.3031 H 0 0 0 0 0 0 2.2830 3.6238 0.8107 H 0 0 0 0 0 0 -3.7402 2.8724 0.4169 H 0 0 0 0 0 0 -3.9277 4.5816 0.1282 H 0 0 0 0 0 0 -3.5364 4.1583 -2.3534 H 0 0 0 0 0 0 -3.5102 2.4462 -2.0307 H 0 0 0 0 0 0 -5.8270 2.5138 -1.2032 H 0 0 0 0 0 0 -5.9061 4.2516 -1.3438 H 0 0 0 0 0 0 -6.5464 5.2359 -3.5191 H 0 0 0 0 0 0 -4.8710 4.9418 -3.9197 H 0 0 0 0 0 0 -5.4766 3.6963 -5.9421 H 0 0 0 0 0 0 -6.2739 5.2417 -5.9594 H 0 0 0 0 0 0 -7.0731 1.5865 -5.2054 H 0 0 0 0 0 0 -8.7117 2.0407 -4.8149 H 0 0 0 0 0 0 -7.3152 1.6673 -2.7674 H 0 0 0 0 0 0 -8.0203 3.2709 -2.8231 H 0 0 0 0 0 0 -8.0568 6.7067 -6.0850 H 0 0 0 0 0 0 -9.1366 8.4403 -7.5130 H 0 0 0 0 0 0 -10.7606 5.3891 -10.0598 H 0 0 0 0 0 0 -5.9365 3.2305 -3.2002 N 0 3 0 0 0 0 -5.3169 2.5860 -3.6699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 52 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03787353 > 57.4279 > 9.56872e-05 > 1 > ZINC03787353-4228 $$$$ ZINC03794864 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.1061 6.1934 -1.3729 C 0 0 0 0 0 0 3.2439 6.8003 -0.4394 C 0 0 0 0 0 0 2.1720 6.0683 0.1089 C 0 0 0 0 0 0 1.9540 4.7272 -0.2737 C 0 0 0 0 0 0 2.8287 4.1225 -1.2012 C 0 0 0 0 0 0 3.9005 4.8528 -1.7514 C 0 0 0 0 0 0 0.8265 3.9673 0.2688 C 0 0 0 0 0 0 -0.5138 4.2992 0.2582 C 0 0 0 0 0 0 -1.4977 3.0496 0.9820 S 0 0 0 0 0 0 -0.0407 2.1197 1.2661 C 0 0 0 0 0 0 1.0657 2.7112 0.8353 N 0 0 0 0 0 0 -0.0614 0.8786 1.8596 N 0 0 0 0 0 0 -1.1541 5.5111 -0.3375 C 0 0 0 0 0 0 -1.2272 5.4289 -1.8701 C 0 0 0 0 0 0 -1.7907 6.7089 -2.5126 C 0 0 0 0 0 0 -0.5166 6.7249 -4.6542 C 0 0 0 0 0 0 -0.6416 6.6310 -6.1840 C 0 0 0 0 0 0 -1.5747 7.6486 -6.6620 N 0 0 0 0 0 0 -2.9104 7.4599 -6.1017 C 0 0 0 0 0 0 -2.8445 7.5820 -4.5708 C 0 0 0 0 0 0 -1.1567 8.8486 -7.2383 C 0 0 0 0 0 0 -2.0709 9.7931 -7.3744 N 0 0 0 0 0 0 -1.6750 10.9539 -7.9241 C 0 0 0 0 0 0 -0.3454 11.1702 -8.2955 C 0 0 0 0 0 0 0.5399 10.1121 -8.0729 C 0 0 0 0 0 0 0.1289 8.9572 -7.5224 N 0 0 0 0 0 0 4.9384 6.7488 -1.7825 H 0 0 0 0 0 0 3.4177 7.8213 -0.1301 H 0 0 0 0 0 0 1.5313 6.5313 0.8449 H 0 0 0 0 0 0 2.6805 3.0889 -1.4817 H 0 0 0 0 0 0 4.5743 4.3789 -2.4514 H 0 0 0 0 0 0 0.8176 0.4798 2.1556 H 0 0 0 0 0 0 -0.8753 0.5837 2.3776 H 0 0 0 0 0 0 -2.1570 5.6305 0.0754 H 0 0 0 0 0 0 -0.6050 6.4020 -0.0334 H 0 0 0 0 0 0 -0.2207 5.2338 -2.2405 H 0 0 0 0 0 0 -1.8322 4.5650 -2.1510 H 0 0 0 0 0 0 -2.7945 6.8698 -2.1143 H 0 0 0 0 0 0 -1.2023 7.5793 -2.2151 H 0 0 0 0 0 0 -0.0402 7.6703 -4.3861 H 0 0 0 0 0 0 0.1479 5.9328 -4.3090 H 0 0 0 0 0 0 -1.0089 5.6477 -6.4812 H 0 0 0 0 0 0 0.3426 6.7201 -6.6468 H 0 0 0 0 0 0 -3.2809 6.4768 -6.3952 H 0 0 0 0 0 0 -3.6332 8.1704 -6.5062 H 0 0 0 0 0 0 -3.8350 7.3952 -4.1522 H 0 0 0 0 0 0 -2.5748 8.6043 -4.2971 H 0 0 0 0 0 0 -2.4255 11.7194 -8.0557 H 0 0 0 0 0 0 -0.0206 12.1023 -8.7357 H 0 0 0 0 0 0 1.5869 10.1943 -8.3250 H 0 0 0 0 0 0 -1.8539 6.6270 -3.9962 N 0 3 0 0 0 0 -2.2094 5.7113 -4.2311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03794864 > -103.142 > 6.45489e-05 > 1 > ZINC03794864-4229 $$$$ ZINC03794872 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.3982 5.7434 -4.0113 C 0 0 0 0 0 0 2.5031 4.9382 -4.3487 C 0 0 0 0 0 0 2.2995 3.6434 -4.8650 C 0 0 0 0 0 0 0.9918 3.1450 -5.0412 C 0 0 0 0 0 0 -0.1121 3.9606 -4.7116 C 0 0 0 0 0 0 0.0899 5.2566 -4.1972 C 0 0 0 0 0 0 0.7896 1.7852 -5.5383 C 0 0 0 0 0 0 0.1320 0.7462 -4.9135 C 0 0 0 0 0 0 0.1786 -0.7184 -5.8652 S 0 0 0 0 0 0 1.1037 0.1457 -7.0778 C 0 0 0 0 0 0 1.3494 1.4110 -6.7623 N 0 0 0 0 0 0 1.5503 -0.4547 -8.2318 N 0 0 0 0 0 0 -0.5022 0.7616 -3.5626 C 0 0 0 0 0 0 0.5470 0.6427 -2.4409 C 0 0 0 0 0 0 0.8125 0.0532 -0.0613 C 0 0 0 0 0 0 0.1664 0.0842 1.3389 C 0 0 0 0 0 0 -0.3266 1.4141 1.6952 N 0 0 0 0 0 0 -1.1153 2.1145 0.6876 C 0 0 0 0 0 0 -0.4065 2.1025 -0.6773 C 0 0 0 0 0 0 -0.1014 1.9610 2.9152 C 0 0 0 0 0 0 -1.2218 2.1844 3.7464 C 0 0 0 0 0 0 -1.0655 2.7060 5.0437 C 0 0 0 0 0 0 0.2179 3.0119 5.5277 C 0 0 0 0 0 0 1.3410 2.8081 4.7050 C 0 0 0 0 0 0 1.2001 2.2989 3.3942 C 0 0 0 0 0 0 2.4128 2.1601 2.5657 N 0 3 0 0 0 0 3.4058 1.6671 3.0876 O 0 0 0 0 0 0 2.3723 2.5364 1.3959 O 0 5 0 0 0 0 1.5559 6.7430 -3.6300 H 0 0 0 0 0 0 3.5073 5.3191 -4.2248 H 0 0 0 0 0 0 3.1492 3.0320 -5.1357 H 0 0 0 0 0 0 -1.1176 3.6021 -4.8770 H 0 0 0 0 0 0 -0.7564 5.8871 -3.9633 H 0 0 0 0 0 0 1.9487 0.1247 -8.9567 H 0 0 0 0 0 0 1.1748 -1.3429 -8.5288 H 0 0 0 0 0 0 -1.2156 -0.0609 -3.4929 H 0 0 0 0 0 0 -1.0911 1.6715 -3.4611 H 0 0 0 0 0 0 1.3123 1.4153 -2.5461 H 0 0 0 0 0 0 1.0640 -0.3105 -2.5693 H 0 0 0 0 0 0 0.9998 -0.9848 -0.3418 H 0 0 0 0 0 0 1.7876 0.5412 -0.0369 H 0 0 0 0 0 0 -0.6744 -0.6106 1.3781 H 0 0 0 0 0 0 0.8812 -0.2723 2.0839 H 0 0 0 0 0 0 -1.2894 3.1473 0.9986 H 0 0 0 0 0 0 -2.0983 1.6457 0.6162 H 0 0 0 0 0 0 0.4952 2.7170 -0.6278 H 0 0 0 0 0 0 -1.0569 2.5708 -1.4160 H 0 0 0 0 0 0 -2.2159 1.9368 3.4031 H 0 0 0 0 0 0 -1.9308 2.8631 5.6729 H 0 0 0 0 0 0 0.3410 3.4076 6.5269 H 0 0 0 0 0 0 2.3252 3.0574 5.0767 H 0 0 0 0 0 0 -0.0445 0.7159 -1.0800 N 0 3 0 0 0 0 -0.9037 0.1865 -1.0888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 52 53 1 0 0 0 M CHG 3 26 1 28 -1 52 1 M END > ZINC03794872 > 65.408 > 5.43252e-05 > 1 > ZINC03794872-4230 $$$$ ZINC03797843 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.1068 2.4098 13.2618 C 0 0 0 0 0 0 0.0074 1.8825 12.5506 C 0 0 0 0 0 0 -0.2849 2.0002 11.2195 C 0 0 0 0 0 0 -1.5183 2.5710 11.0616 O 0 0 0 0 0 0 -2.0022 2.8128 12.3123 C 0 0 0 0 0 0 0.4986 1.6201 10.0287 C 0 0 0 0 0 0 1.6102 1.1045 10.1232 O 0 0 0 0 0 0 -0.0838 1.8753 8.8524 N 0 0 0 0 0 0 0.5273 1.5760 7.5670 C 0 0 0 0 0 0 -0.4012 1.9594 6.4049 C 0 0 0 0 0 0 0.2275 1.6485 5.0376 C 0 0 0 0 0 0 -0.6863 2.0214 3.8592 C 0 0 0 0 0 0 -0.0387 1.7026 2.4968 C 0 0 0 0 0 0 -0.5326 1.2184 0.1261 C 0 0 0 0 0 0 -1.5440 1.4100 -1.0184 C 0 0 0 0 0 0 -1.8248 2.8257 -1.2598 N 0 0 0 0 0 0 -2.1741 3.6028 -0.0696 C 0 0 0 0 0 0 -1.1494 3.4052 1.0600 C 0 0 0 0 0 0 -1.8960 3.3457 -2.5124 C 0 0 0 0 0 0 -2.4062 2.5742 -3.5821 C 0 0 0 0 0 0 -2.4762 3.1098 -4.8823 C 0 0 0 0 0 0 -2.0356 4.4209 -5.1353 C 0 0 0 0 0 0 -1.5220 5.2048 -4.0785 C 0 0 0 0 0 0 -1.4564 4.6660 -2.7763 C 0 0 0 0 0 0 -1.0913 6.4559 -4.3126 N 0 0 0 0 0 0 -2.1332 5.0534 -6.7408 Cl 0 0 0 0 0 0 -1.2357 2.4843 14.3324 H 0 0 0 0 0 0 0.9195 1.4644 12.9528 H 0 0 0 0 0 0 -2.9816 3.2685 12.3535 H 0 0 0 0 0 0 -0.9971 2.3016 8.8967 H 0 0 0 0 0 0 0.7664 0.5111 7.5279 H 0 0 0 0 0 0 1.4746 2.1141 7.4925 H 0 0 0 0 0 0 -0.6377 3.0230 6.4674 H 0 0 0 0 0 0 -1.3459 1.4224 6.5055 H 0 0 0 0 0 0 0.4726 0.5857 4.9932 H 0 0 0 0 0 0 1.1752 2.1835 4.9519 H 0 0 0 0 0 0 -0.9262 3.0823 3.9348 H 0 0 0 0 0 0 -1.6292 1.4808 3.9590 H 0 0 0 0 0 0 0.2427 0.6476 2.5001 H 0 0 0 0 0 0 0.8904 2.2629 2.3721 H 0 0 0 0 0 0 -0.4354 0.1527 0.3408 H 0 0 0 0 0 0 0.4520 1.5647 -0.1951 H 0 0 0 0 0 0 -1.1426 0.9387 -1.9179 H 0 0 0 0 0 0 -2.4813 0.8973 -0.7944 H 0 0 0 0 0 0 -2.2757 4.6656 -0.2936 H 0 0 0 0 0 0 -3.1637 3.2850 0.2640 H 0 0 0 0 0 0 -0.1990 3.8626 0.7774 H 0 0 0 0 0 0 -1.5002 3.9342 1.9460 H 0 0 0 0 0 0 -2.7686 1.5695 -3.4240 H 0 0 0 0 0 0 -2.8727 2.5165 -5.6930 H 0 0 0 0 0 0 -1.0406 5.2721 -1.9870 H 0 0 0 0 0 0 -0.8630 7.1112 -3.5805 H 0 0 0 0 0 0 -1.2055 6.8479 -5.2408 H 0 0 0 0 0 0 -0.9454 1.9598 1.3465 N 0 3 0 0 0 0 -1.8535 1.5888 1.5861 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 54 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03797843 > 61.2191 > 0.000119105 > 1 > ZINC03797843-4231 $$$$ ZINC03803179 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.8463 5.0884 4.1859 C 0 0 0 0 0 0 7.6821 6.3164 3.2795 C 0 0 0 0 0 0 6.2241 6.5614 2.8598 C 0 0 0 0 0 0 6.0872 7.7639 1.9384 C 0 0 0 0 0 0 6.1255 7.6757 0.5226 C 0 0 0 0 0 0 6.0371 8.9194 -0.1648 C 0 0 0 0 0 0 5.9239 10.0720 0.5137 N 0 0 0 0 0 0 5.9007 10.0171 1.8344 C 0 0 0 0 0 0 5.9882 8.9363 2.5960 N 0 0 0 0 0 0 5.7724 11.3416 2.5444 C 0 0 0 0 0 0 6.2867 6.3076 -0.1700 C 0 0 0 0 0 0 5.0455 5.4242 -0.1121 C 0 0 0 0 0 0 3.8040 5.9206 -0.5468 C 0 0 0 0 0 0 2.6507 5.1153 -0.4668 C 0 0 0 0 0 0 2.6968 3.8036 0.0683 C 0 0 0 0 0 0 3.9588 3.3092 0.4722 C 0 0 0 0 0 0 5.1207 4.1012 0.3712 C 0 0 0 0 0 0 1.4421 3.0269 0.2521 C 0 0 0 0 0 0 0.3036 3.7358 0.7142 C 0 0 0 0 0 0 -0.9326 3.1023 0.9340 C 0 0 0 0 0 0 -1.0567 1.7253 0.6995 C 0 0 0 0 0 0 0.0613 1.0012 0.2524 C 0 0 0 0 0 0 1.3106 1.6219 0.0256 C 0 0 0 0 0 0 2.3935 0.7331 -0.4393 C 0 0 0 0 0 0 3.7371 -0.8707 -0.4679 N 0 0 0 0 0 0 3.6392 -0.3649 -1.7091 N 0 0 0 0 0 0 2.7602 0.6503 -1.7238 N 0 0 0 0 0 0 8.8913 4.9438 4.4595 H 0 0 0 0 0 0 7.2698 5.1983 5.1046 H 0 0 0 0 0 0 7.5049 4.1833 3.6818 H 0 0 0 0 0 0 8.2935 6.1939 2.3850 H 0 0 0 0 0 0 8.0590 7.2058 3.7854 H 0 0 0 0 0 0 5.6136 6.7409 3.7448 H 0 0 0 0 0 0 5.8009 5.6732 2.4031 H 0 0 0 0 0 0 6.6440 11.9572 2.3277 H 0 0 0 0 0 0 4.8824 11.8606 2.1911 H 0 0 0 0 0 0 5.6948 11.2064 3.6223 H 0 0 0 0 0 0 7.1204 5.7890 0.3009 H 0 0 0 0 0 0 6.5845 6.3912 -1.2128 H 0 0 0 0 0 0 3.7465 6.9293 -0.9336 H 0 0 0 0 0 0 1.7154 5.5282 -0.8103 H 0 0 0 0 0 0 4.0454 2.3097 0.8732 H 0 0 0 0 0 0 6.0670 3.6899 0.6873 H 0 0 0 0 0 0 0.3828 4.7929 0.9187 H 0 0 0 0 0 0 -1.7778 3.6742 1.2856 H 0 0 0 0 0 0 -1.9966 1.2211 0.8636 H 0 0 0 0 0 0 -0.0141 -0.0613 0.0719 H 0 0 0 0 0 0 6.0809 9.1005 -1.8946 S 0 5 0 0 0 0 2.9239 -0.2017 0.3632 N 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC03803179 > -27.7219 > 0.000103505 > 1 > ZINC03803179-4232 $$$$ ZINC03805362 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8586 -13.8351 -5.1378 C 0 0 0 0 0 0 -4.6839 -13.1841 -3.7605 C 0 0 0 0 0 0 -3.3894 -12.3667 -3.6544 C 0 0 0 0 0 0 -3.2249 -11.7199 -2.2725 C 0 0 0 0 0 0 -1.9850 -10.9500 -2.2044 N 0 0 0 0 0 0 -1.5673 -10.2649 -1.1117 C 0 0 0 0 0 0 -2.3874 -10.1768 0.3421 S 0 0 0 0 0 0 -0.3825 -9.6662 -1.3951 N 0 0 0 0 0 0 0.4020 -8.8452 -0.4698 C 0 0 0 0 0 0 1.8944 -8.9490 -0.8183 C 0 0 0 0 0 0 2.7369 -8.0223 0.0744 C 0 0 0 0 0 0 2.2691 -6.6281 -0.0097 N 0 0 0 0 0 0 0.8466 -6.4705 0.3466 C 0 0 0 0 0 0 -0.0460 -7.3734 -0.5241 C 0 0 0 0 0 0 3.0726 -5.6443 -0.4909 C 0 0 0 0 0 0 4.1427 -5.8697 -1.0529 O 0 0 0 0 0 0 2.6527 -4.2070 -0.3222 C 0 0 0 0 0 0 2.6927 -3.3333 -1.4318 C 0 0 0 0 0 0 2.3475 -1.9738 -1.2854 C 0 0 0 0 0 0 1.9785 -1.4669 -0.0213 C 0 0 0 0 0 0 1.9520 -2.3313 1.0908 C 0 0 0 0 0 0 2.2989 -3.6907 0.9469 C 0 0 0 0 0 0 1.6117 -0.1171 0.1496 N 0 0 0 0 0 0 0.5960 0.4891 0.8806 C 0 0 0 0 0 0 0.7518 1.8418 0.6725 C 0 0 0 0 0 0 1.8503 2.0639 -0.1594 N 0 0 0 0 0 0 2.3227 0.8575 -0.4317 C 0 0 0 0 0 0 -5.7856 -14.4077 -5.1816 H 0 0 0 0 0 0 -4.8961 -13.0853 -5.9287 H 0 0 0 0 0 0 -4.0380 -14.5178 -5.3604 H 0 0 0 0 0 0 -4.6920 -13.9594 -2.9929 H 0 0 0 0 0 0 -5.5414 -12.5414 -3.5554 H 0 0 0 0 0 0 -3.3883 -11.5930 -4.4238 H 0 0 0 0 0 0 -2.5364 -13.0153 -3.8595 H 0 0 0 0 0 0 -3.2173 -12.4897 -1.4986 H 0 0 0 0 0 0 -4.0719 -11.0635 -2.0644 H 0 0 0 0 0 0 -1.4156 -10.9407 -3.0343 H 0 0 0 0 0 0 0.0107 -9.7998 -2.3121 H 0 0 0 0 0 0 0.2804 -9.2152 0.5499 H 0 0 0 0 0 0 2.0605 -8.6843 -1.8638 H 0 0 0 0 0 0 2.2353 -9.9787 -0.6998 H 0 0 0 0 0 0 3.7916 -8.1290 -0.1862 H 0 0 0 0 0 0 2.6615 -8.3456 1.1135 H 0 0 0 0 0 0 0.7208 -6.7301 1.3988 H 0 0 0 0 0 0 0.4813 -5.4505 0.2407 H 0 0 0 0 0 0 -0.0227 -7.0160 -1.5546 H 0 0 0 0 0 0 -1.0822 -7.2845 -0.1941 H 0 0 0 0 0 0 2.9906 -3.7080 -2.4014 H 0 0 0 0 0 0 2.3607 -1.3188 -2.1433 H 0 0 0 0 0 0 1.6767 -1.9366 2.0571 H 0 0 0 0 0 0 2.2956 -4.3337 1.8156 H 0 0 0 0 0 0 -0.1368 -0.0520 1.4635 H 0 0 0 0 0 0 0.1678 2.6664 1.0560 H 0 0 0 0 0 0 3.1948 0.7012 -1.0523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 54 1 0 0 0 M END > ZINC03805362 > 26.191 > 4.80111e-05 > 1 > ZINC03805362-4233 $$$$ ZINC03805362 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.8334 -14.0977 -4.9824 C 0 0 0 0 0 0 -4.7080 -13.3031 -3.6770 C 0 0 0 0 0 0 -3.3951 -12.5132 -3.5912 C 0 0 0 0 0 0 -3.2801 -11.7222 -2.2811 C 0 0 0 0 0 0 -2.0210 -10.9823 -2.2307 N 0 0 0 0 0 0 -1.6372 -10.1927 -1.1978 C 0 0 0 0 0 0 -2.5288 -9.9188 0.1898 S 0 0 0 0 0 0 -0.4175 -9.6648 -1.4760 N 0 0 0 0 0 0 0.3562 -8.7949 -0.5868 C 0 0 0 0 0 0 1.8544 -8.9219 -0.8961 C 0 0 0 0 0 0 2.6843 -7.9741 -0.0126 C 0 0 0 0 0 0 2.2264 -6.5772 -0.1260 N 0 0 0 0 0 0 0.7883 -6.4008 0.1521 C 0 0 0 0 0 0 -0.0702 -7.3237 -0.7299 C 0 0 0 0 0 0 3.0700 -5.5907 -0.5264 C 0 0 0 0 0 0 4.1746 -5.8102 -1.0197 O 0 0 0 0 0 0 2.6555 -4.1539 -0.3416 C 0 0 0 0 0 0 2.7821 -3.2490 -1.4174 C 0 0 0 0 0 0 2.4535 -1.8892 -1.2521 C 0 0 0 0 0 0 2.0083 -1.4173 0.0018 C 0 0 0 0 0 0 1.8941 -2.3141 1.0861 C 0 0 0 0 0 0 2.2266 -3.6728 0.9169 C 0 0 0 0 0 0 1.6914 -0.0522 0.1769 N 0 0 0 0 0 0 0.5589 0.4318 0.7892 C 0 0 0 0 0 0 0.6350 1.8013 0.7575 C 0 0 0 0 0 0 2.4509 0.9802 -0.2228 C 0 0 0 0 0 0 -5.7747 -14.6476 -5.0131 H 0 0 0 0 0 0 -4.8072 -13.4399 -5.8517 H 0 0 0 0 0 0 -4.0250 -14.8224 -5.0847 H 0 0 0 0 0 0 -4.7797 -13.9887 -2.8313 H 0 0 0 0 0 0 -5.5542 -12.6200 -3.5897 H 0 0 0 0 0 0 -3.3302 -11.8302 -4.4395 H 0 0 0 0 0 0 -2.5544 -13.2032 -3.6780 H 0 0 0 0 0 0 -3.3363 -12.4022 -1.4290 H 0 0 0 0 0 0 -4.1156 -11.0255 -2.1916 H 0 0 0 0 0 0 -1.4066 -11.0895 -3.0208 H 0 0 0 0 0 0 0.0198 -9.9135 -2.3482 H 0 0 0 0 0 0 0.2076 -9.1104 0.4478 H 0 0 0 0 0 0 2.0467 -8.6936 -1.9457 H 0 0 0 0 0 0 2.1839 -9.9498 -0.7360 H 0 0 0 0 0 0 3.7417 -8.0917 -0.2572 H 0 0 0 0 0 0 2.5935 -8.2759 1.0317 H 0 0 0 0 0 0 0.6083 -6.6235 1.2049 H 0 0 0 0 0 0 0.4381 -5.3827 -0.0098 H 0 0 0 0 0 0 0.0123 -7.0122 -1.7722 H 0 0 0 0 0 0 -1.1202 -7.2056 -0.4588 H 0 0 0 0 0 0 3.1395 -3.6067 -2.3744 H 0 0 0 0 0 0 2.5470 -1.2239 -2.0984 H 0 0 0 0 0 0 1.5744 -1.9694 2.0593 H 0 0 0 0 0 0 2.1617 -4.3488 1.7590 H 0 0 0 0 0 0 -0.2074 -0.2228 1.1893 H 0 0 0 0 0 0 -0.0475 2.5581 1.1278 H 0 0 0 0 0 0 3.4033 0.9068 -0.7245 H 0 0 0 0 0 0 1.8137 2.1054 0.1286 N 0 3 0 0 0 0 2.1568 3.0459 -0.0438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 54 1 0 0 0 26 53 1 0 0 0 26 54 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03805362 > 59.3879 > 0.000101265 > 1 > ZINC03805362-4234 $$$$ ZINC03807021 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.5956 5.8648 4.4428 C 0 0 0 0 0 0 6.8835 5.1874 4.3874 N 0 0 0 0 0 0 7.1363 4.1358 3.5359 C 0 0 0 0 0 0 6.3380 3.6550 2.7264 O 0 0 0 0 0 0 8.4084 3.7188 3.7226 O 0 0 0 0 0 0 8.9027 2.6621 2.9942 C 0 0 0 0 0 0 9.3584 1.5130 3.6690 C 0 0 0 0 0 0 9.8144 0.3977 2.9412 C 0 0 0 0 0 0 9.8079 0.4168 1.5329 C 0 0 0 0 0 0 9.3751 1.5721 0.8413 C 0 0 0 0 0 0 8.9589 2.7002 1.5825 C 0 0 0 0 0 0 9.2644 1.6172 -0.6780 C 0 0 1 0 0 0 9.2704 2.6641 -0.9917 H 0 0 0 0 0 0 10.3776 0.9186 -1.4644 C 0 0 0 0 0 0 9.7470 0.7226 -2.8434 C 0 0 0 0 0 0 8.2318 0.6399 -2.5894 C 0 0 0 0 0 0 6.7677 1.7586 -0.8848 C 0 0 0 0 0 0 6.0436 1.2538 0.3836 C 0 0 0 0 0 0 4.9338 2.1202 0.7467 N 0 0 0 0 0 0 3.7997 2.2403 0.0499 C 0 0 0 0 0 0 3.6121 1.6145 -0.9913 O 0 0 0 0 0 0 2.7538 3.1440 0.6361 C 0 0 0 0 0 0 1.3871 2.8855 0.3881 C 0 0 0 0 0 0 0.3915 3.7299 0.9193 C 0 0 0 0 0 0 0.7546 4.8461 1.6956 C 0 0 0 0 0 0 2.1138 5.1211 1.9359 C 0 0 0 0 0 0 3.1108 4.2783 1.4051 C 0 0 0 0 0 0 -0.4613 5.8798 2.3470 Cl 0 0 0 0 0 0 4.7965 5.1624 4.6862 H 0 0 0 0 0 0 5.6084 6.6421 5.2075 H 0 0 0 0 0 0 5.3609 6.3327 3.4856 H 0 0 0 0 0 0 7.6344 5.4682 5.0015 H 0 0 0 0 0 0 9.3436 1.4799 4.7499 H 0 0 0 0 0 0 10.1547 -0.4818 3.4712 H 0 0 0 0 0 0 10.1371 -0.4717 1.0141 H 0 0 0 0 0 0 8.6201 3.5928 1.0749 H 0 0 0 0 0 0 11.3036 1.4960 -1.4925 H 0 0 0 0 0 0 10.6178 -0.0621 -1.0551 H 0 0 0 0 0 0 9.9688 1.5836 -3.4772 H 0 0 0 0 0 0 10.1354 -0.1602 -3.3547 H 0 0 0 0 0 0 7.8462 -0.3623 -2.7849 H 0 0 0 0 0 0 7.7134 1.3247 -3.2641 H 0 0 0 0 0 0 6.0846 1.6557 -1.7297 H 0 0 0 0 0 0 6.9828 2.8259 -0.8075 H 0 0 0 0 0 0 6.7069 1.2104 1.2458 H 0 0 0 0 0 0 5.6686 0.2390 0.2342 H 0 0 0 0 0 0 5.0241 2.6644 1.6017 H 0 0 0 0 0 0 1.0975 2.0336 -0.2117 H 0 0 0 0 0 0 -0.6524 3.5243 0.7301 H 0 0 0 0 0 0 2.3871 5.9843 2.5253 H 0 0 0 0 0 0 4.1460 4.5215 1.5925 H 0 0 0 0 0 0 8.0118 0.9915 -1.1628 N 0 3 2 0 0 0 7.9313 0.1132 -0.6703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 52 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03807021 > 12_R_52_10_14_13 > 52_R_12_17_16_53 > 22.5337 > 0.000109817 > 1 > 12_R_52_10_14_13 > 52_R_12_17_16_53 > 12_R_52_10_14_13 > 52_R_12_17_16_53 > ZINC03807021-4235 $$$$ ZINC03816156 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.3762 5.5972 -0.0492 C 0 0 0 0 0 0 -5.0078 4.9363 -0.1325 C 0 0 0 0 0 0 -4.9307 3.5379 0.0401 C 0 0 0 0 0 0 -3.6936 2.8723 -0.0205 C 0 0 0 0 0 0 -2.5070 3.5941 -0.2777 C 0 0 0 0 0 0 -2.5826 4.9945 -0.4363 C 0 0 0 0 0 0 -3.8174 5.6803 -0.3630 C 0 0 0 0 0 0 -3.8271 7.1721 -0.5581 C 0 0 0 0 0 0 -4.6687 7.7381 -1.2525 O 0 0 0 0 0 0 -2.8697 7.8304 0.1056 N 0 0 0 0 0 0 -2.6876 9.2765 0.0863 C 0 0 0 0 0 0 -1.9952 9.7449 -1.2049 C 0 0 0 0 0 0 -1.7561 11.2455 -1.2123 C 0 0 0 0 0 0 -2.6835 12.0880 -1.8629 C 0 0 0 0 0 0 -2.4871 13.4822 -1.8829 C 0 0 0 0 0 0 -1.3615 14.0432 -1.2508 C 0 0 0 0 0 0 -0.4348 13.2083 -0.5975 C 0 0 0 0 0 0 -0.6270 11.8130 -0.5742 C 0 0 0 0 0 0 0.5286 10.8255 0.2488 Cl 0 0 0 0 0 0 -1.2297 2.9562 -0.3180 N 0 0 0 0 0 0 -1.0353 1.8276 -1.0822 C 0 0 0 0 0 0 -1.8951 1.3000 -1.7824 O 0 0 0 0 0 0 0.2049 1.2998 -1.0379 N 0 0 0 0 0 0 0.3605 0.4708 -1.5839 H 0 0 0 0 0 0 1.2480 1.7863 -0.3418 C 0 0 0 0 0 0 2.3524 1.2480 -0.3467 O 0 0 0 0 0 0 0.9857 3.0236 0.4330 C 0 0 0 0 0 0 -0.1978 3.5474 0.4117 N 0 0 0 0 0 0 -6.6773 5.9688 -1.0293 H 0 0 0 0 0 0 -7.1400 4.8974 0.2904 H 0 0 0 0 0 0 -6.3634 6.4354 0.6480 H 0 0 0 0 0 0 -5.8260 2.9613 0.2225 H 0 0 0 0 0 0 -3.6664 1.8019 0.1235 H 0 0 0 0 0 0 -1.6760 5.5471 -0.6359 H 0 0 0 0 0 0 -2.2543 7.2794 0.6835 H 0 0 0 0 0 0 -3.6535 9.7735 0.1979 H 0 0 0 0 0 0 -2.0925 9.5570 0.9557 H 0 0 0 0 0 0 -1.0470 9.2244 -1.3427 H 0 0 0 0 0 0 -2.6047 9.4814 -2.0708 H 0 0 0 0 0 0 -3.5521 11.6665 -2.3493 H 0 0 0 0 0 0 -3.2010 14.1208 -2.3838 H 0 0 0 0 0 0 -1.2092 15.1127 -1.2654 H 0 0 0 0 0 0 0.4279 13.6382 -0.1101 H 0 0 0 0 0 0 1.7903 3.4800 1.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 M END > ZINC03816156 > 9.88219 > 0.000125622 > 1 > ZINC03816156-4236 $$$$ ZINC03816158 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.8599 2.1932 -3.5292 C 0 0 0 0 0 0 2.7927 1.8173 -2.6952 C 0 0 0 0 0 0 2.6394 0.4723 -2.3079 C 0 0 0 0 0 0 3.5461 -0.5241 -2.7458 C 0 0 0 0 0 0 4.6217 -0.1237 -3.5803 C 0 0 0 0 0 0 4.7749 1.2209 -3.9695 C 0 0 0 0 0 0 3.3553 -1.9876 -2.2762 C 0 0 0 0 0 0 4.3690 -2.9526 -2.9672 C 0 0 0 0 0 0 4.1176 -4.4473 -2.6944 C 0 0 0 0 0 0 2.6916 -4.8506 -3.0864 C 0 0 0 0 0 0 1.6600 -3.9549 -2.3910 C 0 0 0 0 0 0 1.9279 -2.4634 -2.6703 C 0 0 0 0 0 0 3.5266 -2.0378 -0.7281 C 0 0 0 0 0 0 4.7299 -1.3407 -0.2867 N 0 0 0 0 0 0 5.8824 -1.9185 0.0693 C 0 0 0 0 0 0 6.0250 -3.1351 0.1601 O 0 0 0 0 0 0 7.0074 -0.9556 0.3173 C 0 0 0 0 0 0 7.2154 0.0946 -0.6067 C 0 0 0 0 0 0 8.2664 1.0209 -0.4414 C 0 0 0 0 0 0 9.1178 0.8975 0.6793 C 0 0 0 0 0 0 8.9274 -0.1497 1.5996 C 0 0 0 0 0 0 7.8807 -1.0776 1.4297 C 0 0 0 0 0 0 7.6903 -2.3028 2.6366 Cl 0 0 0 0 0 0 8.3945 2.0935 -1.3730 N 0 0 0 0 0 0 9.6097 2.3735 -1.9546 C 0 0 0 0 0 0 10.6480 1.7584 -1.7288 O 0 0 0 0 0 0 9.6132 3.3967 -2.8332 N 0 0 0 0 0 0 10.4937 3.6169 -3.2644 H 0 0 0 0 0 0 8.5479 4.1374 -3.1895 C 0 0 0 0 0 0 8.6247 5.0549 -4.0029 O 0 0 0 0 0 0 7.2636 3.7740 -2.5428 C 0 0 0 0 0 0 7.2348 2.7979 -1.6939 N 0 0 0 0 0 0 3.9732 3.2239 -3.8326 H 0 0 0 0 0 0 2.0868 2.5608 -2.3536 H 0 0 0 0 0 0 1.8127 0.2155 -1.6626 H 0 0 0 0 0 0 5.3554 -0.8283 -3.9397 H 0 0 0 0 0 0 5.5969 1.5038 -4.6109 H 0 0 0 0 0 0 5.3927 -2.7123 -2.6800 H 0 0 0 0 0 0 4.3137 -2.8163 -4.0481 H 0 0 0 0 0 0 4.3020 -4.6812 -1.6455 H 0 0 0 0 0 0 4.8345 -5.0459 -3.2574 H 0 0 0 0 0 0 2.5737 -4.7740 -4.1684 H 0 0 0 0 0 0 2.5150 -5.8962 -2.8306 H 0 0 0 0 0 0 0.6587 -4.2180 -2.7339 H 0 0 0 0 0 0 1.6692 -4.1461 -1.3176 H 0 0 0 0 0 0 1.1656 -1.8753 -2.1603 H 0 0 0 0 0 0 1.7776 -2.2811 -3.7356 H 0 0 0 0 0 0 2.6859 -1.5376 -0.2477 H 0 0 0 0 0 0 3.5046 -3.0571 -0.3428 H 0 0 0 0 0 0 4.7227 -0.3352 -0.3611 H 0 0 0 0 0 0 6.5657 0.1880 -1.4654 H 0 0 0 0 0 0 9.9212 1.6016 0.8410 H 0 0 0 0 0 0 9.5847 -0.2390 2.4519 H 0 0 0 0 0 0 6.3580 4.3283 -2.7893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 M END > ZINC03816158 > 20.3714 > 7.31332e-05 > 1 > ZINC03816158-4237 $$$$ ZINC03816475 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.5238 7.0288 1.1597 C 0 0 0 0 0 0 -4.8277 6.4969 -0.1011 C 0 0 0 0 0 0 -4.0539 5.2910 0.1830 N 0 0 0 0 0 0 -2.8256 5.3092 0.8084 C 0 0 0 0 0 0 -2.3988 4.0541 0.9296 C 0 0 0 0 0 0 -3.3542 3.2421 0.3178 N 0 0 0 0 0 0 -4.3724 4.0152 -0.1075 C 0 0 0 0 0 0 -5.3986 3.6398 -0.6693 O 0 0 0 0 0 0 -3.1850 1.8576 0.0246 C 0 0 0 0 0 0 -4.1974 0.9294 0.3596 C 0 0 0 0 0 0 -4.0158 -0.4444 0.1049 C 0 0 0 0 0 0 -2.8283 -0.8997 -0.4967 C 0 0 0 0 0 0 -1.8254 0.0198 -0.8540 C 0 0 0 0 0 0 -2.0004 1.3925 -0.5941 C 0 0 0 0 0 0 -2.6439 -2.2214 -0.7246 F 0 0 0 0 0 0 -1.1284 3.6019 1.5104 C 0 0 0 0 0 0 0.0710 4.2769 1.2496 C 0 0 0 0 0 0 1.2194 3.7189 1.8264 C 0 0 0 0 0 0 1.1671 2.6067 2.5757 N 0 0 0 0 0 0 -0.0301 2.0821 2.7772 C 0 0 0 0 0 0 -1.1757 2.5204 2.3022 N 0 0 0 0 0 0 -0.1254 0.9278 3.5034 N 0 0 0 0 0 0 0.8968 -0.0975 3.6453 C 0 0 0 0 0 0 1.1152 -0.8485 2.3157 C 0 0 0 0 0 0 -0.1388 -1.6404 1.9063 C 0 0 0 0 0 0 -0.5582 -2.6268 3.0077 C 0 0 0 0 0 0 -0.7403 -1.9205 4.3625 C 0 0 0 0 0 0 0.5051 -1.0991 4.7488 C 0 0 0 0 0 0 -1.7856 -3.2195 2.6493 O 0 0 0 0 0 0 -6.2097 6.2878 1.5724 H 0 0 0 0 0 0 -4.8052 7.2914 1.9365 H 0 0 0 0 0 0 -6.1055 7.9227 0.9322 H 0 0 0 0 0 0 -4.1690 7.2593 -0.5184 H 0 0 0 0 0 0 -5.5736 6.2836 -0.8698 H 0 0 0 0 0 0 -2.3818 6.2425 1.1209 H 0 0 0 0 0 0 -5.1131 1.2651 0.8251 H 0 0 0 0 0 0 -4.7847 -1.1523 0.3761 H 0 0 0 0 0 0 -0.9168 -0.3338 -1.3173 H 0 0 0 0 0 0 -1.2162 2.0808 -0.8708 H 0 0 0 0 0 0 0.1223 5.1552 0.6246 H 0 0 0 0 0 0 2.1931 4.1586 1.6688 H 0 0 0 0 0 0 -1.0765 0.6034 3.5698 H 0 0 0 0 0 0 1.8257 0.3995 3.9314 H 0 0 0 0 0 0 1.3915 -0.1496 1.5251 H 0 0 0 0 0 0 1.9589 -1.5320 2.4197 H 0 0 0 0 0 0 0.0479 -2.1700 0.9717 H 0 0 0 0 0 0 -0.9541 -0.9442 1.7079 H 0 0 0 0 0 0 0.1960 -3.4100 3.1025 H 0 0 0 0 0 0 -0.9524 -2.6570 5.1382 H 0 0 0 0 0 0 -1.6125 -1.2668 4.3232 H 0 0 0 0 0 0 1.3394 -1.7781 4.9307 H 0 0 0 0 0 0 0.3322 -0.5763 5.6905 H 0 0 0 0 0 0 -1.7128 -3.5845 1.7787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03816475 > -97.9054 > 0.000156052 > 1 > ZINC03816475-4238 $$$$ ZINC03817142 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.9788 8.6275 -4.2033 C 0 0 0 0 0 0 -1.6476 8.5348 -3.7499 C 0 0 0 0 0 0 -0.7475 7.6768 -4.4065 C 0 0 0 0 0 0 -1.1667 6.9179 -5.5146 C 0 0 0 0 0 0 -2.4997 7.0165 -5.9617 C 0 0 0 0 0 0 -3.4230 7.8697 -5.3125 C 0 0 0 0 0 0 -4.8176 7.9701 -5.7840 C 0 0 0 0 0 0 -5.4740 9.2211 -5.8448 C 0 0 0 0 0 0 -6.8063 9.3188 -6.2926 C 0 0 0 0 0 0 -7.5029 8.1625 -6.6869 C 0 0 0 0 0 0 -6.8638 6.9109 -6.6342 C 0 0 0 0 0 0 -5.5312 6.8177 -6.1865 C 0 0 0 0 0 0 -9.1345 8.2776 -7.2314 Cl 0 0 0 0 0 0 0.9382 7.5522 -3.8125 S 0 0 0 0 0 0 1.4436 8.8941 -3.4956 O 0 0 0 0 0 0 1.7020 6.6145 -4.6483 O 0 0 0 0 0 0 0.7813 6.7864 -2.2741 N 0 0 0 0 0 0 0.2912 5.5778 -1.9437 C 0 0 0 0 0 0 -0.0917 4.6278 -2.9121 C 0 0 0 0 0 0 -0.5854 3.3719 -2.5187 C 0 0 0 0 0 0 -0.6977 3.0353 -1.1528 C 0 0 0 0 0 0 -0.3108 3.9805 -0.1726 C 0 0 0 0 0 0 0.1763 5.2436 -0.5789 C 0 0 0 0 0 0 -0.3897 3.6753 1.3140 C 0 0 0 0 0 0 0.4946 2.4899 1.7377 C 0 0 0 0 0 0 -0.1968 0.8081 -0.0122 C 0 0 0 0 0 0 -1.2194 1.6565 -0.7862 C 0 0 0 0 0 0 -3.6647 9.2856 -3.6892 H 0 0 0 0 0 0 -1.3090 9.1181 -2.9060 H 0 0 0 0 0 0 -0.4633 6.2730 -6.0214 H 0 0 0 0 0 0 -2.8092 6.4416 -6.8229 H 0 0 0 0 0 0 -4.9522 10.1222 -5.5571 H 0 0 0 0 0 0 -7.2948 10.2813 -6.3374 H 0 0 0 0 0 0 -7.3990 6.0232 -6.9378 H 0 0 0 0 0 0 -5.0600 5.8469 -6.1467 H 0 0 0 0 0 0 1.1267 7.3691 -1.5295 H 0 0 0 0 0 0 0.0007 4.8381 -3.9671 H 0 0 0 0 0 0 -0.8685 2.6688 -3.2897 H 0 0 0 0 0 0 0.4729 5.9700 0.1648 H 0 0 0 0 0 0 -0.0703 4.5596 1.8689 H 0 0 0 0 0 0 -1.4316 3.5186 1.5975 H 0 0 0 0 0 0 1.4949 2.5793 1.3090 H 0 0 0 0 0 0 0.6227 2.5268 2.8207 H 0 0 0 0 0 0 -0.5137 -0.2352 -0.0542 H 0 0 0 0 0 0 0.7834 0.8489 -0.4918 H 0 0 0 0 0 0 -1.4810 1.1287 -1.7054 H 0 0 0 0 0 0 -2.1558 1.7569 -0.2354 H 0 0 0 0 0 0 -0.1010 1.1717 1.4200 N 0 3 0 0 0 0 -1.0232 1.1237 1.8299 H 0 0 0 0 0 0 0.4742 0.4700 1.8665 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 48 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03817142 > 24.4175 > 6.76029e-05 > 1 > ZINC03817142-4239 $$$$ ZINC03817260 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.5788 4.2621 4.1236 C 0 0 0 0 0 0 -4.2601 3.0258 3.5122 O 0 0 0 0 0 0 -3.4474 3.0029 2.4406 C 0 0 0 0 0 0 -2.9713 4.0277 1.9473 O 0 0 0 0 0 0 -3.2125 1.6485 1.9398 C 0 0 0 0 0 0 -2.3384 1.2748 0.9421 C 0 0 0 0 0 0 -2.4195 -0.0824 0.7583 O 0 0 0 0 0 0 -3.3210 -0.4924 1.6868 C 0 0 0 0 0 0 -3.8556 0.4975 2.3936 N 0 0 0 0 0 0 -1.3649 2.0146 0.0684 C 0 0 2 0 0 0 -1.3765 3.0697 0.3349 H 0 0 0 0 0 0 -1.7503 1.9332 -1.4270 C 0 0 0 0 0 0 -0.6222 2.3459 -2.3656 C 0 0 0 0 0 0 -0.2721 3.7058 -2.5000 C 0 0 0 0 0 0 0.8113 4.0778 -3.3191 C 0 0 0 0 0 0 1.5466 3.0938 -4.0080 C 0 0 0 0 0 0 1.1952 1.7362 -3.8827 C 0 0 0 0 0 0 0.1120 1.3625 -3.0646 C 0 0 0 0 0 0 0.0427 1.6448 0.2244 N 0 0 0 0 0 0 0.6846 0.8962 1.1273 C 0 0 0 0 0 0 0.1926 0.4812 2.1716 O 0 0 0 0 0 0 2.1037 0.6371 0.8060 C 0 0 0 0 0 0 3.1452 0.2140 1.5907 C 0 0 0 0 0 0 4.3058 0.1344 0.7485 C 0 0 0 0 0 0 5.6594 -0.2228 0.9476 C 0 0 0 0 0 0 6.5828 -0.2018 -0.1169 C 0 0 0 0 0 0 6.1706 0.1776 -1.4091 C 0 0 0 0 0 0 4.8294 0.5382 -1.6400 C 0 0 0 0 0 0 3.9187 0.5150 -0.5699 C 0 0 0 0 0 0 2.5747 0.8061 -0.4940 N 0 0 0 0 0 0 1.9872 1.0524 -1.2765 H 0 0 0 0 0 0 8.2252 -0.6432 0.1638 Cl 0 0 0 0 0 0 -5.2410 4.0957 4.9730 H 0 0 0 0 0 0 -3.6783 4.7600 4.4856 H 0 0 0 0 0 0 -5.0852 4.9246 3.4206 H 0 0 0 0 0 0 -3.5916 -1.5331 1.7889 H 0 0 0 0 0 0 -2.0338 0.9086 -1.6729 H 0 0 0 0 0 0 -2.6358 2.5400 -1.6212 H 0 0 0 0 0 0 -0.8257 4.4684 -1.9696 H 0 0 0 0 0 0 1.0787 5.1203 -3.4200 H 0 0 0 0 0 0 2.3749 3.3828 -4.6394 H 0 0 0 0 0 0 1.7529 0.9824 -4.4208 H 0 0 0 0 0 0 -0.1489 0.3168 -2.9728 H 0 0 0 0 0 0 0.6311 1.9996 -0.5099 H 0 0 0 0 0 0 3.0983 -0.0126 2.6460 H 0 0 0 0 0 0 5.9912 -0.5174 1.9310 H 0 0 0 0 0 0 6.8876 0.1898 -2.2177 H 0 0 0 0 0 0 4.5097 0.8304 -2.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 M END > ZINC03817260 > 10_S_19_6_12_11 > -24.9291 > 6.4155e-05 > 1 > 10_S_19_6_12_11 > 10_S_19_6_12_11 > ZINC03817260-4240 $$$$ ZINC03817262 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1311 -2.2212 -0.4281 C 0 0 0 0 0 0 -6.5682 -1.1320 0.3488 C 0 0 0 0 0 0 -5.7181 -0.0295 0.5615 C 0 0 0 0 0 0 -4.4197 -0.0071 0.0006 C 0 0 0 0 0 0 -3.9901 -1.1070 -0.7803 C 0 0 0 0 0 0 -4.8415 -2.2085 -0.9915 C 0 0 0 0 0 0 -3.5692 1.1255 0.1964 N 0 0 0 0 0 0 -4.1103 2.4400 -0.1866 C 0 0 0 0 0 0 -3.8285 2.7457 -1.6664 C 0 0 0 0 0 0 -4.1609 4.0935 -1.9164 O 0 0 0 0 0 0 -2.3153 0.9827 0.7080 C 0 0 0 0 0 0 -1.8671 -0.1044 1.0915 O 0 0 0 0 0 0 -1.3990 2.2106 0.8568 C 0 0 0 0 0 0 -0.0330 1.7633 1.1015 N 0 0 0 0 0 0 1.0280 2.0613 0.3517 C 0 0 0 0 0 0 1.0246 2.9497 -0.4942 O 0 0 0 0 0 0 2.2379 1.2637 0.6221 C 0 0 0 0 0 0 3.5689 1.5381 0.4436 C 0 0 0 0 0 0 4.2993 0.3780 0.8719 C 0 0 0 0 0 0 5.6690 0.0350 0.9473 C 0 0 0 0 0 0 6.0791 -1.2274 1.4209 C 0 0 0 0 0 0 5.1243 -2.1786 1.8293 C 0 0 0 0 0 0 3.7525 -1.8677 1.7659 C 0 0 0 0 0 0 3.3557 -0.6042 1.2955 C 0 0 0 0 0 0 2.1161 -0.0280 1.1216 N 0 0 0 0 0 0 1.2263 -0.4890 1.2458 H 0 0 0 0 0 0 7.7582 -1.6097 1.4988 Cl 0 0 0 0 0 0 -6.7833 -3.0677 -0.5888 H 0 0 0 0 0 0 -7.5566 -1.1436 0.7852 H 0 0 0 0 0 0 -6.0704 0.7900 1.1709 H 0 0 0 0 0 0 -3.0026 -1.1147 -1.2193 H 0 0 0 0 0 0 -4.5033 -3.0456 -1.5850 H 0 0 0 0 0 0 -5.1874 2.4809 -0.0278 H 0 0 0 0 0 0 -3.7207 3.2341 0.4509 H 0 0 0 0 0 0 -2.7786 2.5901 -1.9184 H 0 0 0 0 0 0 -4.4161 2.0909 -2.3125 H 0 0 0 0 0 0 -3.9979 4.2912 -2.8284 H 0 0 0 0 0 0 -1.7306 2.8101 1.7045 H 0 0 0 0 0 0 -1.4473 2.8414 -0.0312 H 0 0 0 0 0 0 0.0678 1.0216 1.7754 H 0 0 0 0 0 0 3.9874 2.4559 0.0570 H 0 0 0 0 0 0 6.4134 0.7506 0.6351 H 0 0 0 0 0 0 5.4500 -3.1442 2.1892 H 0 0 0 0 0 0 3.0184 -2.5950 2.0771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03817262 > -14.6101 > 7.74268e-05 > 1 > ZINC03817262-4241 $$$$ ZINC03817331 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.8603 0.1575 3.4880 C 0 0 0 0 0 0 10.1961 -0.3850 4.7441 C 0 0 0 0 0 0 9.9994 -1.7553 4.9965 C 0 0 0 0 0 0 9.4705 -2.5857 3.9911 C 0 0 0 0 0 0 9.1334 -2.0468 2.7337 C 0 0 0 0 0 0 9.3228 -0.6709 2.4793 C 0 0 0 0 0 0 8.9498 -0.0818 1.1308 C 0 0 0 0 0 0 7.6603 0.7662 1.1798 C 0 0 0 0 0 0 7.3216 1.3609 -0.1979 C 0 0 0 0 0 0 6.0314 2.1993 -0.1500 C 0 0 0 0 0 0 5.1689 0.8430 1.7119 C 0 0 0 0 0 0 6.4418 -0.0210 1.7021 C 0 0 0 0 0 0 3.6087 2.1739 0.3025 C 0 0 0 0 0 0 2.3324 1.3030 0.4304 C 0 0 0 0 0 0 1.0581 2.1245 0.2021 C 0 0 0 0 0 0 1.1642 3.3318 0.0116 O 0 0 0 0 0 0 -0.1099 1.4582 0.2431 N 0 0 0 0 0 0 -1.4268 1.9659 0.0519 C 0 0 0 0 0 0 -2.5001 1.1902 0.5726 C 0 0 0 0 0 0 -3.8448 1.5998 0.4180 C 0 0 0 0 0 0 -4.0677 2.7960 -0.2776 C 0 0 0 0 0 0 -3.0466 3.5572 -0.8008 C 0 0 0 0 0 0 -1.7048 3.1681 -0.6586 C 0 0 0 0 0 0 -3.5713 4.6511 -1.4273 O 0 0 0 0 0 0 -4.9375 4.6099 -1.3134 C 0 0 0 0 0 0 -5.7223 5.4366 -1.7627 O 0 0 0 0 0 0 -5.2390 3.4590 -0.6004 N 0 0 0 0 0 0 -6.1848 3.1910 -0.3778 H 0 0 0 0 0 0 10.3155 -2.2734 6.2051 F 0 0 0 0 0 0 10.0236 1.2099 3.3064 H 0 0 0 0 0 0 10.6098 0.2443 5.5188 H 0 0 0 0 0 0 9.3301 -3.6381 4.1907 H 0 0 0 0 0 0 8.7342 -2.6994 1.9710 H 0 0 0 0 0 0 8.8485 -0.8886 0.4030 H 0 0 0 0 0 0 9.7870 0.5272 0.7847 H 0 0 0 0 0 0 7.8441 1.5946 1.8674 H 0 0 0 0 0 0 7.2215 0.5628 -0.9359 H 0 0 0 0 0 0 8.1478 1.9860 -0.5429 H 0 0 0 0 0 0 5.8138 2.5707 -1.1533 H 0 0 0 0 0 0 6.1818 3.0784 0.4805 H 0 0 0 0 0 0 5.2783 1.6554 2.4335 H 0 0 0 0 0 0 4.3375 0.2294 2.0592 H 0 0 0 0 0 0 6.2870 -0.9148 1.0952 H 0 0 0 0 0 0 6.6319 -0.3777 2.7164 H 0 0 0 0 0 0 3.5687 2.6958 -0.6567 H 0 0 0 0 0 0 3.6134 2.9543 1.0672 H 0 0 0 0 0 0 2.2616 0.8509 1.4197 H 0 0 0 0 0 0 2.3490 0.4942 -0.3011 H 0 0 0 0 0 0 -0.0674 0.4815 0.4887 H 0 0 0 0 0 0 -2.3048 0.2711 1.1058 H 0 0 0 0 0 0 -4.6625 1.0165 0.8165 H 0 0 0 0 0 0 -0.9345 3.7852 -1.0954 H 0 0 0 0 0 0 4.8814 1.4032 0.3621 N 0 3 0 0 0 0 4.7830 0.6223 -0.2719 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 53 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817331 > 49.9215 > 9.03281e-05 > 1 > ZINC03817331-4242 $$$$ ZINC03817333 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.7239 6.8755 1.3735 C 0 0 0 0 0 0 -6.9549 7.4672 0.6485 C 0 0 1 0 0 0 -7.0891 8.4939 0.9939 H 0 0 0 0 0 0 -6.7572 7.5804 -0.8701 C 0 0 0 0 0 0 -7.6524 7.1354 -1.5865 O 0 0 0 0 0 0 -5.6332 8.1677 -1.3202 N 0 0 0 0 0 0 -5.2260 8.3906 -2.6664 C 0 0 0 0 0 0 -3.8389 8.6146 -2.8917 C 0 0 0 0 0 0 -3.3362 8.8618 -4.1902 C 0 0 0 0 0 0 -4.2672 8.8839 -5.2377 C 0 0 0 0 0 0 -5.6150 8.6820 -5.0427 C 0 0 0 0 0 0 -6.1350 8.4357 -3.7616 C 0 0 0 0 0 0 -6.2654 8.7713 -6.2397 O 0 0 0 0 0 0 -5.3439 9.0300 -7.2226 C 0 0 0 0 0 0 -5.5852 9.1707 -8.4152 O 0 0 0 0 0 0 -4.1085 9.0984 -6.5957 N 0 0 0 0 0 0 -3.2545 9.2814 -7.0994 H 0 0 0 0 0 0 -8.1006 5.2314 0.9699 C 0 0 0 0 0 0 -9.4847 4.5636 0.9408 C 0 0 0 0 0 0 -10.3924 5.0931 2.0699 C 0 0 0 0 0 0 -10.4696 6.6281 1.9800 C 0 0 0 0 0 0 -9.0714 7.2733 1.9797 C 0 0 0 0 0 0 -11.7975 4.4538 2.0563 C 0 0 0 0 0 0 -11.7607 2.9447 2.2165 C 0 0 0 0 0 0 -11.9815 2.1040 1.1038 C 0 0 0 0 0 0 -11.9353 0.7041 1.2557 C 0 0 0 0 0 0 -11.6719 0.1392 2.5173 C 0 0 0 0 0 0 -11.4581 0.9739 3.6298 C 0 0 0 0 0 0 -11.5032 2.3742 3.4816 C 0 0 0 0 0 0 -11.6214 -1.2048 2.6601 F 0 0 0 0 0 0 -5.4236 5.9096 0.9637 H 0 0 0 0 0 0 -4.8599 7.5364 1.2915 H 0 0 0 0 0 0 -5.9135 6.7447 2.4396 H 0 0 0 0 0 0 -4.9521 8.4367 -0.6259 H 0 0 0 0 0 0 -3.1369 8.5939 -2.0705 H 0 0 0 0 0 0 -2.2829 9.0277 -4.3667 H 0 0 0 0 0 0 -7.1998 8.2984 -3.6533 H 0 0 0 0 0 0 -7.5099 4.8587 0.1309 H 0 0 0 0 0 0 -7.5780 4.9395 1.8826 H 0 0 0 0 0 0 -9.3569 3.4835 1.0339 H 0 0 0 0 0 0 -9.9590 4.7264 -0.0290 H 0 0 0 0 0 0 -9.9285 4.8364 3.0245 H 0 0 0 0 0 0 -11.0505 7.0191 2.8177 H 0 0 0 0 0 0 -11.0118 6.9192 1.0781 H 0 0 0 0 0 0 -8.5837 7.1157 2.9436 H 0 0 0 0 0 0 -9.1841 8.3519 1.8557 H 0 0 0 0 0 0 -12.4050 4.8635 2.8653 H 0 0 0 0 0 0 -12.3230 4.7053 1.1334 H 0 0 0 0 0 0 -12.1897 2.5219 0.1294 H 0 0 0 0 0 0 -12.1050 0.0564 0.4079 H 0 0 0 0 0 0 -11.2638 0.5321 4.5963 H 0 0 0 0 0 0 -11.3439 3.0026 4.3459 H 0 0 0 0 0 0 -8.2229 6.7144 0.8943 N 0 3 0 0 0 0 -8.7062 6.8799 0.0130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03817333 > 2_S_53_4_1_3 > 42.0476 > 0.000121048 > 1 > 2_S_53_4_1_3 > 2_S_53_4_1_3 > ZINC03817333-4243 $$$$ ZINC03817896 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.0283 -4.2798 -1.2088 C 0 0 0 0 0 0 1.4754 -4.9900 -0.0795 C 0 0 0 0 0 0 1.8387 -4.2907 1.0867 C 0 0 0 0 0 0 1.7603 -2.8846 1.1275 C 0 0 0 0 0 0 1.3191 -2.1611 -0.0069 C 0 0 0 0 0 0 0.9504 -2.8742 -1.1689 C 0 0 0 0 0 0 1.2356 -0.6929 0.0029 C 0 0 0 0 0 0 -0.0163 -0.0247 0.0468 C 0 0 0 0 0 0 -0.0875 1.3878 0.0680 C 0 0 0 0 0 0 -1.2933 2.0891 0.1200 C 0 0 0 0 0 0 -1.3119 3.4252 0.1363 N 0 0 0 0 0 0 -0.1408 4.0379 0.1066 C 0 0 0 0 0 0 1.0705 3.5109 0.0583 N 0 0 0 0 0 0 1.1005 2.1393 0.0404 C 0 0 0 0 0 0 2.3142 1.4650 -0.0116 N 0 0 0 0 0 0 2.3987 0.1332 -0.0323 C 0 0 0 0 0 0 3.6922 -0.1932 -0.0962 N 0 0 0 0 0 0 4.3868 1.0360 -0.1016 C 0 0 0 0 0 0 3.5294 2.1125 -0.0512 C 0 0 0 0 0 0 -0.1498 5.4078 0.1238 N 0 0 0 0 0 0 -1.2960 6.3044 0.0820 C 0 0 0 0 0 0 -1.8370 6.4590 -1.3542 C 0 0 0 0 0 0 -0.8494 7.2164 -2.2593 C 0 0 0 0 0 0 -0.4955 8.5880 -1.6615 C 0 0 0 0 0 0 0.0513 8.4507 -0.2317 C 0 0 0 0 0 0 -0.9328 7.6823 0.6687 C 0 0 0 0 0 0 0.4868 9.2062 -2.4605 O 0 0 0 0 0 0 2.1789 -2.0722 2.5952 Cl 0 0 0 0 0 0 0.7500 -4.8118 -2.1074 H 0 0 0 0 0 0 1.5397 -6.0682 -0.1061 H 0 0 0 0 0 0 2.1775 -4.8319 1.9578 H 0 0 0 0 0 0 0.6148 -2.3355 -2.0431 H 0 0 0 0 0 0 -0.9240 -0.6107 0.0746 H 0 0 0 0 0 0 -2.2463 1.5811 0.1452 H 0 0 0 0 0 0 5.4668 1.0440 -0.1447 H 0 0 0 0 0 0 3.6384 3.1874 -0.0395 H 0 0 0 0 0 0 0.7665 5.8225 0.0765 H 0 0 0 0 0 0 -2.0769 5.8619 0.7034 H 0 0 0 0 0 0 -2.0647 5.4813 -1.7810 H 0 0 0 0 0 0 -2.7838 6.9998 -1.3239 H 0 0 0 0 0 0 -1.2819 7.3349 -3.2530 H 0 0 0 0 0 0 0.0557 6.6205 -2.3865 H 0 0 0 0 0 0 -1.3833 9.2231 -1.6499 H 0 0 0 0 0 0 0.2427 9.4383 0.1894 H 0 0 0 0 0 0 1.0134 7.9376 -0.2508 H 0 0 0 0 0 0 -1.8431 8.2722 0.7848 H 0 0 0 0 0 0 -0.5181 7.5713 1.6716 H 0 0 0 0 0 0 0.1311 9.3590 -3.3233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03817896 > -83.5052 > 7.9227e-05 > 1 > ZINC03817896-4244 $$$$ ZINC03817896 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.8828 -4.2809 -1.1554 C 0 0 0 0 0 0 1.5389 -4.9863 -0.1311 C 0 0 0 0 0 0 2.0904 -4.2857 0.9568 C 0 0 0 0 0 0 1.9903 -2.8825 1.0222 C 0 0 0 0 0 0 1.3369 -2.1588 -0.0077 C 0 0 0 0 0 0 0.7817 -2.8781 -1.0904 C 0 0 0 0 0 0 1.2074 -0.6901 0.0248 C 0 0 0 0 0 0 -0.0707 -0.0788 0.0505 C 0 0 0 0 0 0 -0.1892 1.3320 0.0746 C 0 0 0 0 0 0 -1.3813 2.0764 0.1076 C 0 0 0 0 0 0 -1.3833 3.4175 0.1257 N 0 0 0 0 0 0 -0.2119 4.0298 0.1171 C 0 0 0 0 0 0 0.9778 3.4533 0.0884 N 0 0 0 0 0 0 0.9719 2.0953 0.0685 C 0 0 0 0 0 0 2.2372 1.4949 0.0360 N 0 0 0 0 0 0 2.3331 0.1844 0.0165 C 0 0 0 0 0 0 4.3641 1.1008 -0.0054 C 0 0 0 0 0 0 3.4442 2.1335 0.0251 C 0 0 0 0 0 0 -0.1983 5.3981 0.1365 N 0 0 0 0 0 0 -1.3309 6.3109 0.0593 C 0 0 0 0 0 0 -1.8257 6.4710 -1.3926 C 0 0 0 0 0 0 -0.7868 7.1861 -2.2746 C 0 0 0 0 0 0 -0.3912 8.5476 -1.6780 C 0 0 0 0 0 0 0.0870 8.4124 -0.2231 C 0 0 0 0 0 0 -0.9568 7.6859 0.6444 C 0 0 0 0 0 0 0.6611 9.0922 -2.4400 O 0 0 0 0 0 0 2.6790 -2.0672 2.3810 Cl 0 0 0 0 0 0 0.4525 -4.8193 -1.9894 H 0 0 0 0 0 0 1.6127 -6.0645 -0.1758 H 0 0 0 0 0 0 2.5858 -4.8302 1.7488 H 0 0 0 0 0 0 0.2703 -2.3559 -1.8873 H 0 0 0 0 0 0 -0.9617 -0.6929 0.0596 H 0 0 0 0 0 0 -2.3449 1.5883 0.1161 H 0 0 0 0 0 0 5.4480 1.1252 -0.0179 H 0 0 0 0 0 0 3.5252 3.2170 0.0427 H 0 0 0 0 0 0 0.7165 5.8167 0.1025 H 0 0 0 0 0 0 -2.1380 5.8874 0.6603 H 0 0 0 0 0 0 -2.0769 5.4991 -1.8190 H 0 0 0 0 0 0 -2.7532 7.0457 -1.3936 H 0 0 0 0 0 0 -1.1883 7.3171 -3.2799 H 0 0 0 0 0 0 0.0968 6.5549 -2.3778 H 0 0 0 0 0 0 -1.2431 9.2294 -1.7159 H 0 0 0 0 0 0 0.2879 9.4005 0.1929 H 0 0 0 0 0 0 1.0347 7.8744 -0.1926 H 0 0 0 0 0 0 -1.8543 8.3027 0.7128 H 0 0 0 0 0 0 -0.5896 7.5794 1.6660 H 0 0 0 0 0 0 0.3214 9.3803 -3.2751 H 0 0 0 0 0 0 3.6395 -0.0806 -0.0140 N 0 3 0 0 0 0 4.0385 -1.0128 -0.0098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 48 2 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 17 48 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03817896 > -80.762 > 8.15752e-05 > 1 > ZINC03817896-4245 $$$$ ZINC03818920 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 16.6115 -1.4067 -2.8455 C 0 0 0 0 0 0 16.4507 -0.2284 -2.0923 C 0 0 0 0 0 0 15.1985 0.0843 -1.5294 C 0 0 0 0 0 0 14.0948 -0.7778 -1.7309 C 0 0 0 0 0 0 14.2589 -1.9533 -2.4981 C 0 0 0 0 0 0 15.5180 -2.2705 -3.0451 C 0 0 0 0 0 0 13.2102 -2.7641 -2.7235 N 0 0 0 0 0 0 12.8234 -0.5797 -1.1365 N 0 0 0 0 0 0 12.2519 0.5511 -0.6986 C 0 0 0 0 0 0 12.7811 1.6604 -0.7172 O 0 0 0 0 0 0 10.8843 0.3778 -0.0990 C 0 0 0 0 0 0 10.4917 1.1919 0.9844 C 0 0 0 0 0 0 9.2095 1.0609 1.5514 C 0 0 0 0 0 0 8.2881 0.1239 1.0348 C 0 0 0 0 0 0 8.6761 -0.6852 -0.0580 C 0 0 0 0 0 0 9.9616 -0.5574 -0.6228 C 0 0 0 0 0 0 6.9564 0.0144 1.6332 C 0 0 0 0 0 0 6.5942 0.5160 2.8181 N 0 0 0 0 0 0 5.2638 0.2668 3.1444 C 0 0 0 0 0 0 4.5742 -0.4004 2.1608 C 0 0 0 0 0 0 5.6149 -0.7855 0.8102 S 0 0 0 0 0 0 3.1319 -0.7859 2.1571 C 0 0 0 0 0 0 1.0093 -0.6323 0.9024 C 0 0 0 0 0 0 0.2825 0.0680 -0.2595 C 0 0 0 0 0 0 0.1818 1.5801 -0.0181 C 0 0 0 0 0 0 1.5738 2.1674 0.2511 C 0 0 0 0 0 0 2.2785 1.4270 1.4018 C 0 0 0 0 0 0 17.5753 -1.6484 -3.2701 H 0 0 0 0 0 0 17.2913 0.4323 -1.9346 H 0 0 0 0 0 0 15.1116 0.9795 -0.9318 H 0 0 0 0 0 0 15.6595 -3.1684 -3.6288 H 0 0 0 0 0 0 12.3973 -2.2828 -3.0776 H 0 0 0 0 0 0 13.4247 -3.5740 -3.2885 H 0 0 0 0 0 0 12.2792 -1.4249 -1.0744 H 0 0 0 0 0 0 11.1828 1.9220 1.3846 H 0 0 0 0 0 0 8.9357 1.6921 2.3851 H 0 0 0 0 0 0 7.9988 -1.4142 -0.4764 H 0 0 0 0 0 0 10.2274 -1.1761 -1.4677 H 0 0 0 0 0 0 4.8908 0.6220 4.0956 H 0 0 0 0 0 0 2.6950 -0.6298 3.1455 H 0 0 0 0 0 0 3.0633 -1.8574 1.9603 H 0 0 0 0 0 0 0.4112 -0.5600 1.8132 H 0 0 0 0 0 0 1.1042 -1.6955 0.6739 H 0 0 0 0 0 0 -0.7177 -0.3527 -0.3812 H 0 0 0 0 0 0 0.8042 -0.1218 -1.1994 H 0 0 0 0 0 0 -0.2741 2.0706 -0.8803 H 0 0 0 0 0 0 -0.4773 1.7799 0.8290 H 0 0 0 0 0 0 2.1791 2.1143 -0.6557 H 0 0 0 0 0 0 1.4859 3.2290 0.4906 H 0 0 0 0 0 0 1.7482 1.6049 2.3394 H 0 0 0 0 0 0 3.2783 1.8468 1.5254 H 0 0 0 0 0 0 2.3539 -0.0381 1.1356 N 0 3 0 0 0 0 2.8659 -0.1441 0.2706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03818920 > 31.4734 > 7.55576e-05 > 1 > ZINC03818920-4246 $$$$ ZINC03819003 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.7819 -4.5980 -2.6108 C 0 0 0 0 0 0 -0.7282 -3.7405 -2.9830 C 0 0 0 0 0 0 -0.2752 -2.7465 -2.0929 C 0 0 0 0 0 0 -0.8725 -2.6032 -0.8240 C 0 0 0 0 0 0 -1.9288 -3.4697 -0.4532 C 0 0 0 0 0 0 -2.3834 -4.4639 -1.3443 C 0 0 0 0 0 0 -2.5355 -3.2966 0.9071 C 0 0 0 0 0 0 -3.4622 -3.9946 1.3131 O 0 0 0 0 0 0 -2.0019 -2.3169 1.6541 N 0 0 0 0 0 0 -2.4100 -2.2157 2.5657 H 0 0 0 0 0 0 -0.9646 -1.4912 1.2160 C 0 0 0 0 0 0 -0.4101 -1.6030 0.0468 N 0 0 0 0 0 0 -0.6093 -0.5230 2.1452 N 0 0 0 0 0 0 0.4910 0.4159 1.9535 C 0 0 0 0 0 0 0.0771 1.7414 1.2693 C 0 0 0 0 0 0 -0.4808 1.5516 -0.1562 C 0 0 0 0 0 0 -0.7816 2.8826 -0.8622 C 0 0 0 0 0 0 0.9436 4.0108 0.4740 C 0 0 0 0 0 0 1.2833 2.6952 1.1979 C 0 0 0 0 0 0 0.2107 5.0253 -1.6504 C 0 0 0 0 0 0 0.0244 4.7856 -3.1417 C 0 0 0 0 0 0 1.1570 4.6640 -3.9758 C 0 0 0 0 0 0 1.0014 4.4553 -5.3592 C 0 0 0 0 0 0 -0.2865 4.3699 -5.9187 C 0 0 0 0 0 0 -1.4219 4.4934 -5.0954 C 0 0 0 0 0 0 -1.2681 4.7001 -3.7099 C 0 0 0 0 0 0 -2.3690 4.7990 -2.9116 O 0 0 0 0 0 0 2.3939 4.3020 -6.3608 Cl 0 0 0 0 0 0 -2.1259 -5.3622 -3.2933 H 0 0 0 0 0 0 -0.2636 -3.8496 -3.9522 H 0 0 0 0 0 0 0.5377 -2.0991 -2.3863 H 0 0 0 0 0 0 -3.1889 -5.1245 -1.0543 H 0 0 0 0 0 0 -0.9715 -0.5429 3.0873 H 0 0 0 0 0 0 1.2874 -0.0710 1.3859 H 0 0 0 0 0 0 0.9163 0.6272 2.9357 H 0 0 0 0 0 0 -0.6960 2.2112 1.8806 H 0 0 0 0 0 0 0.2213 0.9676 -0.7544 H 0 0 0 0 0 0 -1.4028 0.9699 -0.1233 H 0 0 0 0 0 0 -1.6072 3.3962 -0.3657 H 0 0 0 0 0 0 -1.1185 2.6561 -1.8740 H 0 0 0 0 0 0 0.2090 4.5753 1.0523 H 0 0 0 0 0 0 1.8416 4.6292 0.4217 H 0 0 0 0 0 0 1.6377 2.9169 2.2064 H 0 0 0 0 0 0 2.1147 2.2006 0.6916 H 0 0 0 0 0 0 -0.6341 5.5809 -1.2387 H 0 0 0 0 0 0 1.0785 5.6760 -1.5296 H 0 0 0 0 0 0 2.1574 4.7395 -3.5745 H 0 0 0 0 0 0 -0.4012 4.2105 -6.9818 H 0 0 0 0 0 0 -2.4031 4.4228 -5.5438 H 0 0 0 0 0 0 -3.1840 4.8587 -3.3973 H 0 0 0 0 0 0 0.4183 3.7617 -0.8947 N 0 3 0 0 0 0 1.1293 3.2524 -1.4011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819003 > -3.50298 > 7.98131e-05 > 1 > ZINC03819003-4247 $$$$ ZINC03819003 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.7446 -4.9718 -2.2972 C 0 0 0 0 0 0 -0.6966 -4.1419 -2.7349 C 0 0 0 0 0 0 -0.2909 -3.0492 -1.9446 C 0 0 0 0 0 0 -0.9133 -2.7725 -0.7114 C 0 0 0 0 0 0 -1.9626 -3.6189 -0.2777 C 0 0 0 0 0 0 -2.3819 -4.7136 -1.0687 C 0 0 0 0 0 0 -2.5442 -3.2950 0.9632 C 0 0 0 0 0 0 -3.5578 -4.0426 1.4866 O 0 0 0 0 0 0 -2.1231 -2.2427 1.6796 N 0 0 0 0 0 0 -3.6698 -4.8673 1.0469 H 0 0 0 0 0 0 -1.1370 -1.5317 1.1756 C 0 0 0 0 0 0 -0.5144 -1.7183 0.0225 N 0 0 0 0 0 0 -0.7444 -0.4717 1.9533 N 0 0 0 0 0 0 0.4426 0.3509 1.7949 C 0 0 0 0 0 0 0.1157 1.7206 1.1715 C 0 0 0 0 0 0 -0.4865 1.5928 -0.2406 C 0 0 0 0 0 0 -0.7469 2.9633 -0.8832 C 0 0 0 0 0 0 1.0723 3.9597 0.4423 C 0 0 0 0 0 0 1.3722 2.6025 1.1009 C 0 0 0 0 0 0 0.3216 5.0892 -1.6152 C 0 0 0 0 0 0 0.0852 4.9190 -3.1092 C 0 0 0 0 0 0 1.1884 4.7714 -3.9778 C 0 0 0 0 0 0 0.9872 4.6267 -5.3635 C 0 0 0 0 0 0 -0.3170 4.6325 -5.8908 C 0 0 0 0 0 0 -1.4232 4.7824 -5.0329 C 0 0 0 0 0 0 -1.2238 4.9243 -3.6450 C 0 0 0 0 0 0 -2.2973 5.0484 -2.8139 O 0 0 0 0 0 0 2.3435 4.4387 -6.4080 Cl 0 0 0 0 0 0 -2.0580 -5.8104 -2.9068 H 0 0 0 0 0 0 -0.2049 -4.3452 -3.6761 H 0 0 0 0 0 0 0.5158 -2.4151 -2.2755 H 0 0 0 0 0 0 -3.1870 -5.3610 -0.7563 H 0 0 0 0 0 0 -1.2130 -0.4609 2.8480 H 0 0 0 0 0 0 1.1839 -0.1813 1.1960 H 0 0 0 0 0 0 0.8891 0.4835 2.7813 H 0 0 0 0 0 0 -0.6143 2.2164 1.8148 H 0 0 0 0 0 0 0.1745 0.9975 -0.8731 H 0 0 0 0 0 0 -1.4274 1.0418 -0.1964 H 0 0 0 0 0 0 -1.5322 3.4915 -0.3389 H 0 0 0 0 0 0 -1.1245 2.7963 -1.8920 H 0 0 0 0 0 0 0.3834 4.5321 1.0671 H 0 0 0 0 0 0 1.9963 4.5378 0.3843 H 0 0 0 0 0 0 1.7659 2.7630 2.1064 H 0 0 0 0 0 0 2.1589 2.0844 0.5492 H 0 0 0 0 0 0 -0.4856 5.6639 -1.1569 H 0 0 0 0 0 0 1.2207 5.6956 -1.4935 H 0 0 0 0 0 0 2.2009 4.7780 -3.6004 H 0 0 0 0 0 0 -0.4667 4.5229 -6.9559 H 0 0 0 0 0 0 -2.4178 4.7826 -5.4564 H 0 0 0 0 0 0 -3.1211 5.1742 -3.2708 H 0 0 0 0 0 0 0.4916 3.7887 -0.9163 N 0 3 0 0 0 0 1.1633 3.2652 -1.4591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819003 > -102.851 > 0.000113993 > 1 > ZINC03819003-4248 $$$$ ZINC03819003 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.6622 -5.4396 -1.2411 C 0 0 0 0 0 0 -2.5329 -5.6370 0.1488 C 0 0 0 0 0 0 -1.7905 -4.7288 0.9298 C 0 0 0 0 0 0 -1.1775 -3.6196 0.3098 C 0 0 0 0 0 0 -1.3036 -3.4177 -1.0821 C 0 0 0 0 0 0 -2.0485 -4.3306 -1.8577 C 0 0 0 0 0 0 -0.6289 -2.2117 -1.6965 C 0 0 0 0 0 0 -0.7677 -1.9768 -2.8951 O 0 0 0 0 0 0 0.1211 -1.3794 -0.8605 N 0 0 0 0 0 0 -0.3880 -2.9308 1.9831 H 0 0 0 0 0 0 0.1781 -1.6361 0.4091 C 0 0 0 0 0 0 -0.4547 -2.7206 1.0004 N 0 0 0 0 0 0 0.8849 -0.8039 1.2675 N 0 0 0 0 0 0 1.8108 0.2277 0.8033 C 0 0 0 0 0 0 1.1773 1.6267 0.5901 C 0 0 0 0 0 0 0.0449 1.6445 -0.4576 C 0 0 0 0 0 0 -0.4775 3.0536 -0.7657 C 0 0 0 0 0 0 1.6989 4.0160 -0.1743 C 0 0 0 0 0 0 2.2667 2.6212 0.1454 C 0 0 0 0 0 0 0.1726 5.2950 -1.6305 C 0 0 0 0 0 0 -0.6359 5.2532 -2.9190 C 0 0 0 0 0 0 0.0329 5.2614 -4.1624 C 0 0 0 0 0 0 -0.7002 5.2360 -5.3638 C 0 0 0 0 0 0 -2.1061 5.2036 -5.3308 C 0 0 0 0 0 0 -2.7820 5.1983 -4.0957 C 0 0 0 0 0 0 -2.0497 5.2234 -2.8919 C 0 0 0 0 0 0 -2.7067 5.2012 -1.6972 O 0 0 0 0 0 0 0.1318 5.2446 -6.8717 Cl 0 0 0 0 0 0 -3.2314 -6.1397 -1.8367 H 0 0 0 0 0 0 -3.0049 -6.4905 0.6144 H 0 0 0 0 0 0 -1.7026 -4.9000 1.9929 H 0 0 0 0 0 0 -2.1445 -4.1768 -2.9239 H 0 0 0 0 0 0 0.9737 -1.0053 2.2518 H 0 0 0 0 0 0 2.2864 -0.1113 -0.1201 H 0 0 0 0 0 0 2.6153 0.2996 1.5364 H 0 0 0 0 0 0 0.7671 1.9652 1.5433 H 0 0 0 0 0 0 0.3930 1.1835 -1.3840 H 0 0 0 0 0 0 -0.7925 1.0368 -0.1127 H 0 0 0 0 0 0 -0.9784 3.4745 0.1081 H 0 0 0 0 0 0 -1.2319 2.9656 -1.5478 H 0 0 0 0 0 0 1.3063 4.4767 0.7345 H 0 0 0 0 0 0 2.5104 4.6567 -0.5243 H 0 0 0 0 0 0 3.0270 2.7073 0.9240 H 0 0 0 0 0 0 2.7830 2.2286 -0.7330 H 0 0 0 0 0 0 -0.3951 5.7761 -0.8317 H 0 0 0 0 0 0 1.0361 5.9384 -1.8077 H 0 0 0 0 0 0 1.1115 5.2978 -4.2167 H 0 0 0 0 0 0 -2.6650 5.1833 -6.2560 H 0 0 0 0 0 0 -3.8626 5.1708 -4.0915 H 0 0 0 0 0 0 -3.6484 5.2941 -1.7843 H 0 0 0 0 0 0 0.6278 3.9461 -1.2031 N 0 3 0 0 0 0 1.0265 3.5145 -2.0259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819003 > -12.5059 > 0.00014617 > 1 > ZINC03819003-4249 $$$$ ZINC03819056 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0699 -2.7935 2.1551 C 0 0 0 0 0 0 2.9260 -1.9089 3.0757 C 0 0 1 0 0 0 2.2716 -1.1709 3.5426 H 0 0 0 0 0 0 3.6117 -2.7170 4.1862 C 0 0 0 0 0 0 4.6148 -3.5355 3.6077 O 0 0 0 0 0 0 3.9483 -1.2013 2.3288 N 0 0 0 0 0 0 3.8498 -0.0458 1.6085 C 0 0 0 0 0 0 2.7075 0.6111 1.6537 N 0 0 0 0 0 0 2.6165 1.7344 0.9240 C 0 0 0 0 0 0 3.7264 2.2132 0.1932 C 0 0 0 0 0 0 3.7279 3.4483 -0.5897 C 0 0 0 0 0 0 4.8168 3.8333 -1.2744 C 0 0 0 0 0 0 6.0537 3.0578 -1.2735 C 0 0 0 0 0 0 7.0408 3.4392 -1.9068 O 0 0 0 0 0 0 6.0494 1.9086 -0.5328 N 0 0 0 0 0 0 4.9084 1.4430 0.2242 C 0 0 0 0 0 0 4.9320 0.3011 0.9486 N 0 0 0 0 0 0 7.2362 1.1084 -0.4421 C 0 0 0 0 0 0 7.7618 0.4771 -1.5952 C 0 0 0 0 0 0 8.9301 -0.3049 -1.5082 C 0 0 0 0 0 0 9.5837 -0.4626 -0.2724 C 0 0 0 0 0 0 9.0715 0.1639 0.8783 C 0 0 0 0 0 0 7.9046 0.9485 0.7957 C 0 0 0 0 0 0 10.7054 -1.2157 -0.1904 F 0 0 0 0 0 0 1.3056 2.4101 1.0067 C 0 0 0 0 0 0 0.8059 2.8076 2.2680 C 0 0 0 0 0 0 -0.4428 3.4498 2.3857 C 0 0 0 0 0 0 -1.2130 3.6983 1.2360 C 0 0 0 0 0 0 -0.7349 3.3015 -0.0253 C 0 0 0 0 0 0 0.5135 2.6588 -0.1405 C 0 0 0 0 0 0 0.9433 2.2808 -1.3687 F 0 0 0 0 0 0 -2.4120 4.3158 1.3444 F 0 0 0 0 0 0 2.6758 -3.5436 1.6455 H 0 0 0 0 0 0 1.2996 -3.3178 2.7204 H 0 0 0 0 0 0 1.5686 -2.1960 1.3931 H 0 0 0 0 0 0 4.0696 -2.0494 4.9182 H 0 0 0 0 0 0 2.8871 -3.3323 4.7222 H 0 0 0 0 0 0 5.0029 -4.0681 4.2858 H 0 0 0 0 0 0 4.8218 -1.7039 2.2483 H 0 0 0 0 0 0 2.8351 4.0556 -0.6151 H 0 0 0 0 0 0 4.7904 4.7492 -1.8476 H 0 0 0 0 0 0 7.2746 0.5945 -2.5525 H 0 0 0 0 0 0 9.3299 -0.7843 -2.3892 H 0 0 0 0 0 0 9.5768 0.0388 1.8241 H 0 0 0 0 0 0 7.5203 1.4192 1.6889 H 0 0 0 0 0 0 1.3931 2.6062 3.1525 H 0 0 0 0 0 0 -0.8142 3.7486 3.3553 H 0 0 0 0 0 0 -1.3286 3.4868 -0.9076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC03819056 > 2_S_6_4_1_3 > -62.7751 > 5.88432e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03819056-4250 $$$$ ZINC03819153 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.4649 7.1712 -1.8806 C 0 0 0 0 0 0 1.7452 7.5475 -1.1546 C 0 0 0 0 0 0 2.4020 8.7481 -1.4955 C 0 0 0 0 0 0 3.5923 9.1201 -0.8427 C 0 0 0 0 0 0 4.1419 8.2895 0.1596 C 0 0 0 0 0 0 3.4720 7.1003 0.5121 C 0 0 0 0 0 0 2.2854 6.7144 -0.1458 C 0 0 0 0 0 0 1.6448 5.5818 0.2022 N 0 0 0 0 0 0 2.0107 4.3123 0.4607 C 0 0 0 0 0 0 1.0506 3.2928 0.7075 C 0 0 0 0 0 0 -0.3714 3.3811 0.7477 C 0 0 0 0 0 0 -0.6987 1.9997 1.0325 C 0 0 0 0 0 0 0.4592 1.2425 1.1572 C 0 0 0 0 0 0 1.5590 2.0443 0.9455 N 0 0 0 0 0 0 2.8319 1.6605 0.9765 N 0 0 0 0 0 0 3.6623 2.7072 0.7269 C 0 0 0 0 0 0 3.3298 4.0004 0.4666 N 0 0 0 0 0 0 -2.0338 1.3719 1.2339 C 0 0 0 0 0 0 -2.9340 2.0074 1.7810 O 0 0 0 0 0 0 -2.2446 -0.0311 0.7650 C 0 0 0 0 0 0 -1.5923 -0.5412 -0.3839 C 0 0 0 0 0 0 -1.8244 -1.8652 -0.8082 C 0 0 0 0 0 0 -2.7165 -2.6885 -0.0970 C 0 0 0 0 0 0 -3.3814 -2.1866 1.0368 C 0 0 0 0 0 0 -3.1504 -0.8629 1.4629 C 0 0 0 0 0 0 -2.9380 -3.9592 -0.5058 F 0 0 0 0 0 0 -1.2868 4.5671 0.5503 C 0 0 0 0 0 0 5.3994 8.6715 0.8807 C 0 0 0 0 0 0 5.5727 8.3939 2.0651 O 0 0 0 0 0 0 6.3296 9.2721 0.1306 N 0 0 0 0 0 0 7.6302 9.6882 0.6347 C 0 0 0 0 0 0 -0.3866 7.2438 -1.2043 H 0 0 0 0 0 0 0.2804 7.8296 -2.7294 H 0 0 0 0 0 0 0.5268 6.1503 -2.2591 H 0 0 0 0 0 0 1.9923 9.3941 -2.2581 H 0 0 0 0 0 0 4.0686 10.0530 -1.1069 H 0 0 0 0 0 0 3.8801 6.4801 1.2980 H 0 0 0 0 0 0 0.6474 5.6488 0.0894 H 0 0 0 0 0 0 0.6197 0.1969 1.3809 H 0 0 0 0 0 0 4.7192 2.4858 0.7333 H 0 0 0 0 0 0 -0.9153 0.0813 -0.9519 H 0 0 0 0 0 0 -1.3234 -2.2529 -1.6831 H 0 0 0 0 0 0 -4.0710 -2.8195 1.5758 H 0 0 0 0 0 0 -3.6717 -0.4848 2.3318 H 0 0 0 0 0 0 -1.2084 4.9411 -0.4702 H 0 0 0 0 0 0 -2.3284 4.3023 0.7291 H 0 0 0 0 0 0 -1.0258 5.3683 1.2425 H 0 0 0 0 0 0 6.1212 9.4047 -0.8460 H 0 0 0 0 0 0 8.2133 10.1600 -0.1559 H 0 0 0 0 0 0 7.5162 10.4026 1.4516 H 0 0 0 0 0 0 8.1899 8.8296 1.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03819153 > 10.7127 > 8.63971e-05 > 1 > ZINC03819153-4251 $$$$ ZINC03819858 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.3293 -5.4831 0.9042 C 0 0 0 0 0 0 0.0452 -4.8117 -0.4482 C 0 0 0 0 0 0 -0.4447 -5.8167 -1.5085 C 0 0 0 0 0 0 -0.8304 -3.6411 -0.2955 N 0 0 0 0 0 0 -2.2427 -4.0067 -0.1815 C 0 0 0 0 0 0 -0.4249 -2.3069 -0.2376 C 0 0 0 0 0 0 -1.2521 -1.2666 -0.2138 N 0 0 0 0 0 0 1.6128 -2.6918 -0.1865 H 0 0 0 0 0 0 -0.3806 -0.1919 -0.1509 C 0 0 0 0 0 0 -0.6318 1.1958 -0.1015 C 0 0 0 0 0 0 0.4359 2.1286 -0.0376 C 0 0 0 0 0 0 1.7695 1.6572 -0.0242 C 0 0 0 0 0 0 2.0473 0.2773 -0.0724 C 0 0 0 0 0 0 0.9757 -0.6290 -0.1354 C 0 0 0 0 0 0 0.8807 -2.0070 -0.1922 N 0 0 0 0 0 0 0.2581 3.5389 0.0135 N 0 0 0 0 0 0 -0.8555 4.2937 0.0331 C 0 0 0 0 0 0 -2.0076 3.8619 0.0087 O 0 0 0 0 0 0 -0.5795 5.7742 0.0913 C 0 0 0 0 0 0 -1.6483 6.7032 0.1212 C 0 0 0 0 0 0 -1.4397 8.0405 0.1740 N 0 0 0 0 0 0 -0.1534 8.4688 0.1959 C 0 0 0 0 0 0 0.9144 7.5363 0.1680 C 0 0 0 0 0 0 0.7144 6.1986 0.1159 N 0 0 0 0 0 0 0.0547 9.9341 0.2478 C 0 0 0 0 0 0 1.2077 10.5302 -0.3175 C 0 0 0 0 0 0 1.4088 11.9240 -0.2596 C 0 0 0 0 0 0 0.4580 12.7480 0.3670 C 0 0 0 0 0 0 -0.6938 12.1761 0.9338 C 0 0 0 0 0 0 -0.8912 10.7823 0.8733 C 0 0 0 0 0 0 0.6515 14.0860 0.4236 F 0 0 0 0 0 0 -0.5717 -5.9124 1.3424 H 0 0 0 0 0 0 1.0556 -6.2891 0.7961 H 0 0 0 0 0 0 0.7359 -4.7691 1.6210 H 0 0 0 0 0 0 1.0012 -4.4492 -0.8255 H 0 0 0 0 0 0 -0.6423 -5.3189 -2.4585 H 0 0 0 0 0 0 0.3114 -6.5800 -1.6943 H 0 0 0 0 0 0 -1.3536 -6.3369 -1.2063 H 0 0 0 0 0 0 -2.7004 -4.0529 -1.1698 H 0 0 0 0 0 0 -2.3891 -4.9648 0.3160 H 0 0 0 0 0 0 -2.7894 -3.2626 0.3992 H 0 0 0 0 0 0 -1.6650 1.5056 -0.1146 H 0 0 0 0 0 0 2.5959 2.3534 0.0241 H 0 0 0 0 0 0 3.0676 -0.0738 -0.0612 H 0 0 0 0 0 0 1.0899 4.1130 0.0443 H 0 0 0 0 0 0 -2.6788 6.3779 0.1030 H 0 0 0 0 0 0 1.9438 7.8613 0.1971 H 0 0 0 0 0 0 1.9485 9.9226 -0.8153 H 0 0 0 0 0 0 2.2910 12.3664 -0.6981 H 0 0 0 0 0 0 -1.4255 12.8088 1.4141 H 0 0 0 0 0 0 -1.7825 10.3599 1.3152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03819858 > 22.1683 > 7.8842e-05 > 1 > ZINC03819858-4252 $$$$ ZINC03819858 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1116 -5.8865 0.8988 C 0 0 0 0 0 0 0.1046 -4.8091 -0.1790 C 0 0 0 0 0 0 0.0138 -5.3904 -1.5979 C 0 0 0 0 0 0 -0.7902 -3.6538 -0.0174 N 0 0 0 0 0 0 -2.2068 -3.9614 0.1958 C 0 0 0 0 0 0 -0.3661 -2.3745 -0.1193 C 0 0 0 0 0 0 -1.1021 -1.2845 0.2110 N 0 0 0 0 0 0 -2.0425 -1.3267 0.5790 H 0 0 0 0 0 0 -0.3358 -0.1437 -0.0306 C 0 0 0 0 0 0 -0.6205 1.2072 0.1405 C 0 0 0 0 0 0 0.3933 2.1375 -0.2135 C 0 0 0 0 0 0 1.6370 1.6779 -0.7065 C 0 0 0 0 0 0 1.9190 0.3047 -0.8743 C 0 0 0 0 0 0 0.9098 -0.5877 -0.5277 C 0 0 0 0 0 0 0.2378 3.5463 -0.0903 N 0 0 0 0 0 0 -0.8406 4.2902 0.2146 C 0 0 0 0 0 0 -1.9546 3.8327 0.4673 O 0 0 0 0 0 0 -0.5708 5.7715 0.2205 C 0 0 0 0 0 0 -1.6016 6.6918 0.5293 C 0 0 0 0 0 0 -1.3902 8.0283 0.5416 N 0 0 0 0 0 0 -0.1413 8.4665 0.2460 C 0 0 0 0 0 0 0.8875 7.5410 -0.0649 C 0 0 0 0 0 0 0.6855 6.2009 -0.0804 N 0 0 0 0 0 0 0.0690 9.9321 0.2704 C 0 0 0 0 0 0 1.3341 10.4855 0.5839 C 0 0 0 0 0 0 1.5349 11.8804 0.5978 C 0 0 0 0 0 0 0.4715 12.7488 0.2968 C 0 0 0 0 0 0 -0.7923 12.2200 -0.0162 C 0 0 0 0 0 0 -0.9891 10.8249 -0.0285 C 0 0 0 0 0 0 0.6646 14.0876 0.3089 F 0 0 0 0 0 0 -1.0759 -6.3870 0.8076 H 0 0 0 0 0 0 0.6518 -6.6625 0.8270 H 0 0 0 0 0 0 -0.0464 -5.4654 1.9027 H 0 0 0 0 0 0 1.1309 -4.4694 -0.0371 H 0 0 0 0 0 0 0.2267 -4.6389 -2.3584 H 0 0 0 0 0 0 0.7306 -6.2017 -1.7336 H 0 0 0 0 0 0 -0.9754 -5.7995 -1.8065 H 0 0 0 0 0 0 -2.8569 -3.2317 -0.2883 H 0 0 0 0 0 0 -2.4766 -4.9337 -0.2183 H 0 0 0 0 0 0 -2.4395 -3.9780 1.2617 H 0 0 0 0 0 0 -1.5786 1.5252 0.5270 H 0 0 0 0 0 0 2.4060 2.3938 -0.9714 H 0 0 0 0 0 0 2.8796 -0.0141 -1.2562 H 0 0 0 0 0 0 1.0385 4.1384 -0.2774 H 0 0 0 0 0 0 -2.6024 6.3609 0.7682 H 0 0 0 0 0 0 1.8840 7.8746 -0.3142 H 0 0 0 0 0 0 2.1668 9.8444 0.8311 H 0 0 0 0 0 0 2.5035 12.2910 0.8422 H 0 0 0 0 0 0 -1.6097 12.8878 -0.2457 H 0 0 0 0 0 0 -1.9684 10.4383 -0.2722 H 0 0 0 0 0 0 0.8524 -1.9806 -0.5681 N 0 3 0 0 0 0 1.5693 -2.6184 -0.8842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 51 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03819858 > 61.4593 > 0.000107976 > 1 > ZINC03819858-4253 $$$$ ZINC03820184 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.1331 -0.4016 -1.7967 C 0 0 0 0 0 0 4.6777 0.0003 -2.0820 C 0 0 0 0 0 0 3.7108 -0.9153 -1.4721 N 0 0 0 0 0 0 3.1710 -0.4445 -0.1942 C 0 0 0 0 0 0 2.0232 0.5413 -0.3354 C 0 0 0 0 0 0 0.7538 0.0954 -0.7601 C 0 0 0 0 0 0 -0.3089 1.0094 -0.8965 C 0 0 0 0 0 0 -0.1070 2.3729 -0.6083 C 0 0 0 0 0 0 1.1584 2.8220 -0.1833 C 0 0 0 0 0 0 2.2217 1.9081 -0.0469 C 0 0 0 0 0 0 3.3334 -2.1268 -2.0704 C 0 0 0 0 0 0 3.8807 -2.4245 -3.3328 N 0 0 0 0 0 0 3.5254 -3.5442 -3.8670 C 0 0 0 0 0 0 2.6353 -4.4004 -3.2266 N 0 0 0 0 0 0 2.1154 -4.1076 -2.0142 C 0 0 0 0 0 0 2.5052 -2.9005 -1.4230 N 0 0 0 0 0 0 1.3339 -4.8935 -1.4842 O 0 0 0 0 0 0 3.9734 -3.9855 -5.0983 N 0 0 0 0 0 0 3.7218 -5.0831 -5.8318 C 0 0 0 0 0 0 3.1371 -4.9512 -7.1074 C 0 0 0 0 0 0 2.8747 -6.0942 -7.8863 C 0 0 0 0 0 0 3.1876 -7.3870 -7.4194 C 0 0 0 0 0 0 3.7837 -7.4994 -6.1277 C 0 0 0 0 0 0 4.0516 -6.3639 -5.3425 C 0 0 0 0 0 0 4.0879 -9.1958 -5.7576 S 0 0 0 0 0 0 3.4013 -9.5987 -7.3322 C 0 0 0 0 0 0 2.9757 -8.5844 -8.0929 N 0 0 0 0 0 0 6.8258 0.3033 -2.2565 H 0 0 0 0 0 0 6.3377 -0.4206 -0.7262 H 0 0 0 0 0 0 6.3549 -1.3909 -2.1988 H 0 0 0 0 0 0 4.5096 0.0450 -3.1590 H 0 0 0 0 0 0 4.5018 1.0138 -1.7213 H 0 0 0 0 0 0 3.9751 0.0223 0.3751 H 0 0 0 0 0 0 2.8380 -1.2776 0.4259 H 0 0 0 0 0 0 0.5913 -0.9499 -0.9825 H 0 0 0 0 0 0 -1.2787 0.6624 -1.2223 H 0 0 0 0 0 0 -0.9227 3.0735 -0.7130 H 0 0 0 0 0 0 1.3131 3.8680 0.0378 H 0 0 0 0 0 0 3.1892 2.2620 0.2782 H 0 0 0 0 0 0 2.3487 -5.2557 -3.6773 H 0 0 0 0 0 0 4.4806 -3.2835 -5.6194 H 0 0 0 0 0 0 2.8757 -3.9753 -7.4926 H 0 0 0 0 0 0 2.4218 -5.9951 -8.8603 H 0 0 0 0 0 0 4.5144 -6.4830 -4.3734 H 0 0 0 0 0 0 3.3127 -10.6113 -7.7008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 M END > ZINC03820184 > -53.7485 > 5.83082e-05 > 1 > ZINC03820184-4254 $$$$ ZINC03820708 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.5114 -0.1699 -0.6949 C 0 0 0 0 0 0 -2.5759 1.2419 -0.1313 C 0 0 0 0 0 0 -3.8427 1.8386 0.0515 C 0 0 0 0 0 0 -3.9653 3.1458 0.5676 C 0 0 0 0 0 0 -2.7970 3.8501 0.9347 C 0 0 0 0 0 0 -1.5303 3.2633 0.7558 C 0 0 0 0 0 0 -1.4021 1.9672 0.2078 C 0 0 0 0 0 0 -0.0283 1.3689 0.0435 C 0 0 0 0 0 0 0.2789 0.3533 0.6678 O 0 0 0 0 0 0 0.8224 1.9818 -0.8091 N 0 0 0 0 0 0 0.5071 3.1046 -1.7100 C 0 0 0 0 0 0 1.7629 3.2677 -2.5214 C 0 0 0 0 0 0 2.6904 2.3895 -2.1548 C 0 0 0 0 0 0 2.1924 1.5027 -1.0470 C 0 0 0 0 0 0 -5.3283 3.7475 0.7589 C 0 0 0 0 0 0 -6.3218 3.0473 0.9453 O 0 0 0 0 0 0 -5.3941 5.0736 0.6365 N 0 0 0 0 0 0 -6.6011 5.8744 0.6665 C 0 0 1 0 0 0 -7.4328 5.3120 0.2367 H 0 0 0 0 0 0 -6.9416 6.3083 2.0983 C 0 0 0 0 0 0 -6.2974 7.0472 -0.2130 C 0 0 0 0 0 0 -7.2486 7.6203 -0.9682 N 0 0 0 0 0 0 -8.2064 7.3109 -1.0123 H 0 0 0 0 0 0 -6.6542 8.6703 -1.6432 C 0 0 0 0 0 0 -7.1142 9.6264 -2.5648 C 0 0 0 0 0 0 -6.2026 10.5797 -3.0631 C 0 0 0 0 0 0 -4.8570 10.5666 -2.6389 C 0 0 0 0 0 0 -4.4073 9.6027 -1.7139 C 0 0 0 0 0 0 -5.2978 8.6389 -1.2011 C 0 0 0 0 0 0 -5.0878 7.6093 -0.2981 N 0 0 0 0 0 0 -3.7543 11.7381 -3.2570 Cl 0 0 0 0 0 0 -2.1069 -0.8571 0.0493 H 0 0 0 0 0 0 -3.4992 -0.5328 -0.9796 H 0 0 0 0 0 0 -1.8762 -0.2061 -1.5803 H 0 0 0 0 0 0 -4.7394 1.2904 -0.2039 H 0 0 0 0 0 0 -2.8604 4.8381 1.3678 H 0 0 0 0 0 0 -0.6472 3.8107 1.0536 H 0 0 0 0 0 0 -0.3426 2.8719 -2.3538 H 0 0 0 0 0 0 0.3009 4.0222 -1.1591 H 0 0 0 0 0 0 1.8682 4.0153 -3.2948 H 0 0 0 0 0 0 3.6805 2.2974 -2.5783 H 0 0 0 0 0 0 2.8065 1.6114 -0.1519 H 0 0 0 0 0 0 2.1975 0.4564 -1.3567 H 0 0 0 0 0 0 -4.5649 5.5942 0.3817 H 0 0 0 0 0 0 -7.1485 5.4449 2.7313 H 0 0 0 0 0 0 -6.1197 6.8668 2.5478 H 0 0 0 0 0 0 -7.8232 6.9491 2.1119 H 0 0 0 0 0 0 -8.1433 9.6365 -2.8894 H 0 0 0 0 0 0 -6.5282 11.3273 -3.7736 H 0 0 0 0 0 0 -3.3786 9.5980 -1.3928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03820708 > 18_S_17_21_20_19 > -13.156 > 6.00772e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03820708-4255 $$$$ ZINC03820708 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.8606 0.1786 -1.4948 C 0 0 0 0 0 0 -2.6645 1.5168 -0.7966 C 0 0 0 0 0 0 -3.7228 2.4508 -0.8136 C 0 0 0 0 0 0 -3.6021 3.6968 -0.1641 C 0 0 0 0 0 0 -2.3892 4.0225 0.4828 C 0 0 0 0 0 0 -1.3276 3.0982 0.5002 C 0 0 0 0 0 0 -1.4494 1.8432 -0.1370 C 0 0 0 0 0 0 -0.3079 0.8617 -0.0577 C 0 0 0 0 0 0 -0.4621 -0.2017 0.5410 O 0 0 0 0 0 0 0.8529 1.1998 -0.6598 N 0 0 0 0 0 0 1.0896 2.3770 -1.5137 C 0 0 0 0 0 0 2.4905 2.1674 -2.0197 C 0 0 0 0 0 0 3.0146 1.0462 -1.5357 C 0 0 0 0 0 0 2.0416 0.3341 -0.6372 C 0 0 0 0 0 0 -4.7481 4.6612 -0.1910 C 0 0 0 0 0 0 -5.4976 4.7424 -1.1646 O 0 0 0 0 0 0 -4.9351 5.3568 0.9394 N 0 0 0 0 0 0 -5.9433 6.3734 1.2559 C 0 0 1 0 0 0 -6.8847 5.8303 1.3643 H 0 0 0 0 0 0 -5.6117 6.9945 2.6241 C 0 0 0 0 0 0 -6.1793 7.4355 0.2003 C 0 0 0 0 0 0 -6.3577 7.2303 -1.1317 N 0 0 0 0 0 0 -6.2626 6.2886 -1.5301 H 0 0 0 0 0 0 -6.5737 8.4333 -1.7903 C 0 0 0 0 0 0 -6.7918 8.7280 -3.1322 C 0 0 0 0 0 0 -6.9772 10.0912 -3.4540 C 0 0 0 0 0 0 -6.9402 11.0945 -2.4631 C 0 0 0 0 0 0 -6.7150 10.7788 -1.1063 C 0 0 0 0 0 0 -6.5330 9.4336 -0.7987 C 0 0 0 0 0 0 -7.1725 12.7396 -2.9140 Cl 0 0 0 0 0 0 -2.8486 -0.6354 -0.7685 H 0 0 0 0 0 0 -3.8123 0.1362 -2.0249 H 0 0 0 0 0 0 -2.0685 0.0004 -2.2229 H 0 0 0 0 0 0 -4.6465 2.2035 -1.3191 H 0 0 0 0 0 0 -2.2548 4.9771 0.9697 H 0 0 0 0 0 0 -0.4112 3.3475 1.0174 H 0 0 0 0 0 0 0.3817 2.4155 -2.3431 H 0 0 0 0 0 0 1.0351 3.3067 -0.9476 H 0 0 0 0 0 0 2.9835 2.8577 -2.6897 H 0 0 0 0 0 0 4.0053 0.6665 -1.7435 H 0 0 0 0 0 0 2.4402 0.2389 0.3738 H 0 0 0 0 0 0 1.8151 -0.6609 -1.0244 H 0 0 0 0 0 0 -4.2956 5.1083 1.6802 H 0 0 0 0 0 0 -5.4822 6.2226 3.3847 H 0 0 0 0 0 0 -4.6914 7.5797 2.5918 H 0 0 0 0 0 0 -6.4153 7.6429 2.9757 H 0 0 0 0 0 0 -6.8229 7.9682 -3.9018 H 0 0 0 0 0 0 -7.1526 10.3829 -4.4822 H 0 0 0 0 0 0 -6.6904 11.5682 -0.3689 H 0 0 0 0 0 0 -6.2891 8.7808 0.4111 N 0 3 0 0 0 0 -6.2026 9.2140 1.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 50 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03820708 > 18_S_17_21_20_19 > 19.9093 > 7.69612e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03820708-4256 $$$$ ZINC03820708 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3812 -0.2220 -0.1638 C 0 0 0 0 0 0 -2.4671 1.2638 0.1528 C 0 0 0 0 0 0 -3.7412 1.8403 0.3478 C 0 0 0 0 0 0 -3.8833 3.2124 0.6423 C 0 0 0 0 0 0 -2.7239 4.0091 0.7736 C 0 0 0 0 0 0 -1.4497 3.4432 0.5790 C 0 0 0 0 0 0 -1.3059 2.0761 0.2524 C 0 0 0 0 0 0 0.0763 1.5039 0.0679 C 0 0 0 0 0 0 0.4910 0.6386 0.8386 O 0 0 0 0 0 0 0.8133 1.9732 -0.9627 N 0 0 0 0 0 0 0.3592 2.8940 -2.0197 C 0 0 0 0 0 0 1.5277 2.9475 -2.9650 C 0 0 0 0 0 0 2.5298 2.1876 -2.5354 C 0 0 0 0 0 0 2.1801 1.5069 -1.2408 C 0 0 0 0 0 0 -5.2536 3.7894 0.8548 C 0 0 0 0 0 0 -6.1798 3.1033 1.2795 O 0 0 0 0 0 0 -5.4013 5.0628 0.4811 N 0 0 0 0 0 0 -6.6615 5.7869 0.4320 C 0 0 1 0 0 0 -7.3960 5.1883 -0.1121 H 0 0 0 0 0 0 -7.2141 6.1299 1.8260 C 0 0 0 0 0 0 -6.3631 7.0138 -0.3662 C 0 0 0 0 0 0 -6.9746 7.3317 -1.5024 N 0 0 0 0 0 0 -4.9049 7.7999 0.9013 H 0 0 0 0 0 0 -6.3619 8.5192 -1.8585 C 0 0 0 0 0 0 -6.5716 9.3596 -2.9703 C 0 0 0 0 0 0 -5.8130 10.5413 -3.1233 C 0 0 0 0 0 0 -4.8382 10.8945 -2.1664 C 0 0 0 0 0 0 -4.6109 10.0699 -1.0474 C 0 0 0 0 0 0 -5.3693 8.8951 -0.9051 C 0 0 0 0 0 0 -5.4132 7.8798 0.0353 N 0 0 0 0 0 0 -3.9201 12.3388 -2.3654 Cl 0 0 0 0 0 0 -1.8761 -0.7536 0.6437 H 0 0 0 0 0 0 -3.3707 -0.6637 -0.2836 H 0 0 0 0 0 0 -1.8280 -0.3910 -1.0880 H 0 0 0 0 0 0 -4.6285 1.2258 0.2743 H 0 0 0 0 0 0 -2.7967 5.0528 1.0405 H 0 0 0 0 0 0 -0.5707 4.0614 0.6955 H 0 0 0 0 0 0 -0.5298 2.5125 -2.5246 H 0 0 0 0 0 0 0.1524 3.8902 -1.6289 H 0 0 0 0 0 0 1.5240 3.5392 -3.8695 H 0 0 0 0 0 0 3.4817 2.0529 -3.0293 H 0 0 0 0 0 0 2.8651 1.8027 -0.4450 H 0 0 0 0 0 0 2.2129 0.4219 -1.3529 H 0 0 0 0 0 0 -4.6207 5.5020 0.0208 H 0 0 0 0 0 0 -7.4629 5.2280 2.3860 H 0 0 0 0 0 0 -6.5017 6.7043 2.4173 H 0 0 0 0 0 0 -8.1271 6.7199 1.7395 H 0 0 0 0 0 0 -7.3192 9.0866 -3.6984 H 0 0 0 0 0 0 -5.9777 11.1835 -3.9771 H 0 0 0 0 0 0 -3.8646 10.3483 -0.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 24 1 0 0 0 23 30 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03820708 > 18_S_17_21_20_19 > -6.31653 > 4.20958e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03820708-4257 $$$$ ZINC03820769 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.8628 3.0044 0.6711 C 0 0 0 0 0 0 -3.1413 3.5838 0.5633 C 0 0 0 0 0 0 -4.3012 2.7747 0.6398 C 0 0 0 0 0 0 -5.6048 3.3224 0.5354 C 0 0 0 0 0 0 -6.7022 2.4472 0.6222 C 0 0 0 0 0 0 -6.4649 1.0769 0.8149 C 0 0 0 0 0 0 -5.2333 0.5486 0.9164 N 0 0 0 0 0 0 -4.1690 1.3697 0.8334 C 0 0 0 0 0 0 -2.8817 0.8144 0.9374 C 0 0 0 0 0 0 -1.7218 1.6124 0.8378 C 0 0 0 0 0 0 -0.3480 1.0164 0.9821 C 0 0 0 0 0 0 0.4426 1.5241 1.7761 O 0 0 0 0 0 0 -0.0173 -0.0409 0.2050 N 0 0 0 0 0 0 -0.7849 -0.5866 -0.9174 C 0 0 0 0 0 0 0.2109 -1.4072 -1.7384 C 0 0 0 0 0 0 1.2498 -1.8478 -0.7160 C 0 0 0 0 0 0 1.2875 -0.6967 0.2912 C 0 0 0 0 0 0 -5.7952 4.6467 0.3552 N 0 0 0 0 0 0 -7.0497 5.3783 0.3982 C 0 0 0 0 0 0 -6.8345 6.8006 0.0167 C 0 0 0 0 0 0 -6.0794 7.0927 -1.0544 N 0 0 0 0 0 0 -5.6755 6.3848 -1.6477 H 0 0 0 0 0 0 -6.0177 8.4702 -1.1425 C 0 0 0 0 0 0 -5.4030 9.3696 -2.0304 C 0 0 0 0 0 0 -5.5539 10.7530 -1.8040 C 0 0 0 0 0 0 -6.3082 11.2157 -0.7047 C 0 0 0 0 0 0 -6.9194 10.3035 0.1793 C 0 0 0 0 0 0 -6.7857 8.9157 -0.0245 C 0 0 0 0 0 0 -7.2857 7.8455 0.7009 N 0 0 0 0 0 0 -6.4825 12.9101 -0.4412 Cl 0 0 0 0 0 0 -0.9774 3.6271 0.6315 H 0 0 0 0 0 0 -3.2108 4.6512 0.4286 H 0 0 0 0 0 0 -7.7225 2.7913 0.5527 H 0 0 0 0 0 0 -7.2902 0.3836 0.8886 H 0 0 0 0 0 0 -2.7983 -0.2460 1.1160 H 0 0 0 0 0 0 -1.5721 -1.2366 -0.5348 H 0 0 0 0 0 0 -1.2504 0.1935 -1.5223 H 0 0 0 0 0 0 0.6821 -0.7708 -2.4892 H 0 0 0 0 0 0 -0.2561 -2.2451 -2.2575 H 0 0 0 0 0 0 2.2243 -2.0522 -1.1614 H 0 0 0 0 0 0 0.9132 -2.7593 -0.2196 H 0 0 0 0 0 0 2.0646 0.0222 0.0255 H 0 0 0 0 0 0 1.4930 -1.0506 1.3029 H 0 0 0 0 0 0 -4.9971 5.2422 0.5219 H 0 0 0 0 0 0 -7.7755 4.9382 -0.2866 H 0 0 0 0 0 0 -7.4720 5.3335 1.4036 H 0 0 0 0 0 0 -4.8265 9.0143 -2.8705 H 0 0 0 0 0 0 -5.0930 11.4690 -2.4706 H 0 0 0 0 0 0 -7.4940 10.6606 1.0183 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03820769 > -28.087 > 6.33114e-05 > 1 > ZINC03820769-4258 $$$$ ZINC03820769 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.8514 3.0363 0.5171 C 0 0 0 0 0 0 -3.1337 3.5931 0.3514 C 0 0 0 0 0 0 -4.2882 2.7895 0.5162 C 0 0 0 0 0 0 -5.5953 3.3147 0.3567 C 0 0 0 0 0 0 -6.6876 2.4510 0.5534 C 0 0 0 0 0 0 -6.4415 1.1117 0.8949 C 0 0 0 0 0 0 -5.2064 0.6037 1.0455 N 0 0 0 0 0 0 -4.1470 1.4153 0.8635 C 0 0 0 0 0 0 -2.8560 0.8819 1.0222 C 0 0 0 0 0 0 -1.7015 1.6712 0.8320 C 0 0 0 0 0 0 -0.3240 1.1019 1.0345 C 0 0 0 0 0 0 0.4635 1.6926 1.7724 O 0 0 0 0 0 0 0.0121 -0.0276 0.3696 N 0 0 0 0 0 0 -0.7544 -0.6898 -0.6891 C 0 0 0 0 0 0 0.2439 -1.5872 -1.4219 C 0 0 0 0 0 0 1.2867 -1.9141 -0.3615 C 0 0 0 0 0 0 1.3205 -0.6641 0.5203 C 0 0 0 0 0 0 -5.7942 4.6087 0.0274 N 0 0 0 0 0 0 -7.0456 5.2581 -0.3218 C 0 0 0 0 0 0 -6.8409 6.7234 -0.4806 C 0 0 0 0 0 0 -7.2450 7.4361 -1.5260 N 0 0 0 0 0 0 -5.7751 6.9667 1.2792 H 0 0 0 0 0 0 -6.7772 8.7030 -1.2232 C 0 0 0 0 0 0 -6.8905 9.9138 -1.9362 C 0 0 0 0 0 0 -6.3197 11.0994 -1.4225 C 0 0 0 0 0 0 -5.6290 11.0866 -0.1921 C 0 0 0 0 0 0 -5.5016 9.8887 0.5375 C 0 0 0 0 0 0 -6.0737 8.7142 0.0188 C 0 0 0 0 0 0 -6.1412 7.3992 0.4450 N 0 0 0 0 0 0 -4.9373 12.5406 0.4213 Cl 0 0 0 0 0 0 -0.9700 3.6563 0.4076 H 0 0 0 0 0 0 -3.2104 4.6405 0.1083 H 0 0 0 0 0 0 -7.7100 2.7798 0.4493 H 0 0 0 0 0 0 -7.2625 0.4268 1.0506 H 0 0 0 0 0 0 -2.7651 -0.1524 1.3142 H 0 0 0 0 0 0 -1.5389 -1.2994 -0.2400 H 0 0 0 0 0 0 -1.2236 0.0216 -1.3710 H 0 0 0 0 0 0 0.7107 -1.0305 -2.2361 H 0 0 0 0 0 0 -0.2201 -2.4767 -1.8499 H 0 0 0 0 0 0 2.2613 -2.1591 -0.7854 H 0 0 0 0 0 0 0.9553 -2.7705 0.2278 H 0 0 0 0 0 0 2.0931 0.0272 0.1789 H 0 0 0 0 0 0 1.5301 -0.9096 1.5628 H 0 0 0 0 0 0 -4.9876 5.1246 -0.2927 H 0 0 0 0 0 0 -7.4325 4.8436 -1.2543 H 0 0 0 0 0 0 -7.7951 5.0906 0.4525 H 0 0 0 0 0 0 -7.4188 9.9186 -2.8764 H 0 0 0 0 0 0 -6.4095 12.0258 -1.9722 H 0 0 0 0 0 0 -4.9724 9.8854 1.4771 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 23 1 0 0 0 22 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03820769 > -26.0304 > 8.87531e-05 > 1 > ZINC03820769-4259 $$$$ ZINC03820769 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -1.7765 3.0128 0.1265 C 0 0 0 0 0 0 -3.0588 3.5621 -0.0595 C 0 0 0 0 0 0 -4.2131 2.8088 0.2687 C 0 0 0 0 0 0 -5.5211 3.3314 0.1048 C 0 0 0 0 0 0 -6.6126 2.5214 0.4684 C 0 0 0 0 0 0 -6.3624 1.2347 0.9758 C 0 0 0 0 0 0 -5.1265 0.7360 1.1364 N 0 0 0 0 0 0 -4.0672 1.4923 0.7964 C 0 0 0 0 0 0 -2.7761 0.9674 0.9737 C 0 0 0 0 0 0 -1.6238 1.7046 0.6273 C 0 0 0 0 0 0 -0.2411 1.1604 0.8670 C 0 0 0 0 0 0 0.5756 1.8662 1.4567 O 0 0 0 0 0 0 0.0663 -0.0692 0.3938 N 0 0 0 0 0 0 -0.7411 -0.8997 -0.5037 C 0 0 0 0 0 0 0.2299 -1.9102 -1.1158 C 0 0 0 0 0 0 1.3152 -2.0584 -0.0583 C 0 0 0 0 0 0 1.3805 -0.6785 0.5993 C 0 0 0 0 0 0 -5.7096 4.5807 -0.3815 N 0 0 0 0 0 0 -6.9705 5.2467 -0.6637 C 0 0 0 0 0 0 -6.8058 6.7266 -0.6273 C 0 0 0 0 0 0 -7.3189 7.6441 -1.4922 N 0 0 0 0 0 0 -7.9090 7.4095 -2.2817 H 0 0 0 0 0 0 -6.9053 8.9205 -1.1125 C 0 0 0 0 0 0 -7.1625 10.1742 -1.6602 C 0 0 0 0 0 0 -6.5696 11.2797 -1.0093 C 0 0 0 0 0 0 -5.7597 11.1173 0.1340 C 0 0 0 0 0 0 -5.5064 9.8407 0.6780 C 0 0 0 0 0 0 -6.0947 8.7578 0.0320 C 0 0 0 0 0 0 -5.0643 12.5026 0.8827 Cl 0 0 0 0 0 0 -0.8914 3.5942 -0.1036 H 0 0 0 0 0 0 -3.1251 4.5668 -0.4413 H 0 0 0 0 0 0 -7.6414 2.8291 0.3724 H 0 0 0 0 0 0 -7.1794 0.5875 1.2612 H 0 0 0 0 0 0 -2.6809 -0.0158 1.4087 H 0 0 0 0 0 0 -1.5009 -1.4249 0.0755 H 0 0 0 0 0 0 -1.2429 -0.3143 -1.2759 H 0 0 0 0 0 0 0.6626 -1.5004 -2.0299 H 0 0 0 0 0 0 -0.2470 -2.8580 -1.3694 H 0 0 0 0 0 0 2.2729 -2.3749 -0.4737 H 0 0 0 0 0 0 1.0110 -2.8032 0.6790 H 0 0 0 0 0 0 2.1399 -0.0593 0.1181 H 0 0 0 0 0 0 1.6307 -0.7477 1.6594 H 0 0 0 0 0 0 -4.9069 4.9334 -0.8847 H 0 0 0 0 0 0 -7.3362 4.9323 -1.6427 H 0 0 0 0 0 0 -7.7270 4.9709 0.0721 H 0 0 0 0 0 0 -7.7799 10.3223 -2.5358 H 0 0 0 0 0 0 -6.7338 12.2810 -1.3885 H 0 0 0 0 0 0 -4.8823 9.7429 1.5551 H 0 0 0 0 0 0 -6.0548 7.3897 0.2922 N 0 3 0 0 0 0 -5.5615 6.9054 1.0354 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 49 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03820769 > 15.1888 > 0.000103443 > 1 > ZINC03820769-4260 $$$$ ZINC03820769 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.8514 3.0363 0.5171 C 0 0 0 0 0 0 -3.1337 3.5931 0.3514 C 0 0 0 0 0 0 -4.2882 2.7895 0.5162 C 0 0 0 0 0 0 -5.5953 3.3147 0.3567 C 0 0 0 0 0 0 -6.6876 2.4510 0.5534 C 0 0 0 0 0 0 -6.4415 1.1117 0.8949 C 0 0 0 0 0 0 -5.2064 0.6037 1.0455 N 0 0 0 0 0 0 -4.1470 1.4153 0.8635 C 0 0 0 0 0 0 -2.8560 0.8819 1.0222 C 0 0 0 0 0 0 -1.7015 1.6712 0.8320 C 0 0 0 0 0 0 -0.3240 1.1019 1.0345 C 0 0 0 0 0 0 0.4635 1.6926 1.7724 O 0 0 0 0 0 0 0.0121 -0.0276 0.3696 N 0 0 0 0 0 0 -0.7544 -0.6898 -0.6891 C 0 0 0 0 0 0 0.2439 -1.5872 -1.4219 C 0 0 0 0 0 0 1.2867 -1.9141 -0.3615 C 0 0 0 0 0 0 1.3205 -0.6641 0.5203 C 0 0 0 0 0 0 -5.7942 4.6087 0.0274 N 0 0 0 0 0 0 -7.0456 5.2581 -0.3218 C 0 0 0 0 0 0 -6.8409 6.7234 -0.4806 C 0 0 0 0 0 0 -7.2450 7.4361 -1.5260 N 0 0 0 0 0 0 -5.7751 6.9667 1.2792 H 0 0 0 0 0 0 -6.7772 8.7030 -1.2232 C 0 0 0 0 0 0 -6.8905 9.9138 -1.9362 C 0 0 0 0 0 0 -6.3197 11.0994 -1.4225 C 0 0 0 0 0 0 -5.6290 11.0866 -0.1921 C 0 0 0 0 0 0 -5.5016 9.8887 0.5375 C 0 0 0 0 0 0 -6.0737 8.7142 0.0188 C 0 0 0 0 0 0 -6.1412 7.3992 0.4450 N 0 0 0 0 0 0 -4.9373 12.5406 0.4213 Cl 0 0 0 0 0 0 -0.9700 3.6563 0.4076 H 0 0 0 0 0 0 -3.2104 4.6405 0.1083 H 0 0 0 0 0 0 -7.7100 2.7798 0.4493 H 0 0 0 0 0 0 -7.2625 0.4268 1.0506 H 0 0 0 0 0 0 -2.7651 -0.1524 1.3142 H 0 0 0 0 0 0 -1.5389 -1.2994 -0.2400 H 0 0 0 0 0 0 -1.2236 0.0216 -1.3710 H 0 0 0 0 0 0 0.7107 -1.0305 -2.2361 H 0 0 0 0 0 0 -0.2201 -2.4767 -1.8499 H 0 0 0 0 0 0 2.2613 -2.1591 -0.7854 H 0 0 0 0 0 0 0.9553 -2.7705 0.2278 H 0 0 0 0 0 0 2.0931 0.0272 0.1789 H 0 0 0 0 0 0 1.5301 -0.9096 1.5628 H 0 0 0 0 0 0 -4.9876 5.1246 -0.2927 H 0 0 0 0 0 0 -7.4325 4.8436 -1.2543 H 0 0 0 0 0 0 -7.7951 5.0906 0.4525 H 0 0 0 0 0 0 -7.4188 9.9186 -2.8764 H 0 0 0 0 0 0 -6.4095 12.0258 -1.9722 H 0 0 0 0 0 0 -4.9724 9.8854 1.4771 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 23 1 0 0 0 22 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03820769 > -26.0304 > 8.87531e-05 > 1 > ZINC03820769-4261 $$$$ ZINC03827409 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.0574 -0.4919 2.0979 C 0 0 0 0 0 0 -7.6583 -0.2479 3.3478 C 0 0 0 0 0 0 -8.3029 0.9799 3.5936 C 0 0 0 0 0 0 -8.3491 1.9620 2.5854 C 0 0 0 0 0 0 -7.7484 1.7187 1.3354 C 0 0 0 0 0 0 -7.0947 0.4932 1.0881 C 0 0 0 0 0 0 -6.4249 0.2456 -0.2509 C 0 0 0 0 0 0 -5.1086 1.0356 -0.4151 C 0 0 0 0 0 0 -4.4532 0.7682 -1.7832 C 0 0 0 0 0 0 -3.1402 1.5550 -1.9392 C 0 0 0 0 0 0 -2.7804 1.5256 0.5032 C 0 0 0 0 0 0 -4.0902 0.7473 0.7096 C 0 0 0 0 0 0 -0.8021 1.7182 -1.0283 C 0 0 0 0 0 0 -0.6126 3.2494 -0.9052 C 0 0 1 0 0 0 -1.0312 3.6301 0.0269 H 0 0 0 0 0 0 0.8414 3.7055 -1.0262 C 0 0 0 0 0 0 0.7535 4.8486 -1.9121 N 0 0 0 0 0 0 -0.4927 4.8953 -2.5257 C 0 0 0 0 0 0 -0.9027 5.6300 -3.4151 O 0 0 0 0 0 0 -1.2281 3.9199 -1.9819 O 0 0 0 0 0 0 1.8623 5.7210 -2.1650 C 0 0 0 0 0 0 3.1710 5.3124 -1.8055 C 0 0 0 0 0 0 4.2776 6.1540 -2.0315 C 0 0 0 0 0 0 4.0954 7.4200 -2.6143 C 0 0 0 0 0 0 2.8034 7.8447 -2.9686 C 0 0 0 0 0 0 1.6950 7.0051 -2.7441 C 0 0 0 0 0 0 5.4511 8.4482 -2.8883 Cl 0 0 0 0 0 0 -8.8682 1.2137 4.7838 N 0 0 0 0 0 0 -6.5695 -1.4398 1.9256 H 0 0 0 0 0 0 -7.6202 -1.0100 4.1129 H 0 0 0 0 0 0 -8.8444 2.9061 2.7614 H 0 0 0 0 0 0 -7.7955 2.4800 0.5706 H 0 0 0 0 0 0 -7.1293 0.5186 -1.0388 H 0 0 0 0 0 0 -6.2455 -0.8243 -0.3689 H 0 0 0 0 0 0 -5.3634 2.0965 -0.3683 H 0 0 0 0 0 0 -5.1414 1.0484 -2.5833 H 0 0 0 0 0 0 -4.2672 -0.3001 -1.9078 H 0 0 0 0 0 0 -3.3677 2.6219 -1.9497 H 0 0 0 0 0 0 -2.6862 1.3188 -2.9034 H 0 0 0 0 0 0 -2.0740 1.2555 1.2904 H 0 0 0 0 0 0 -2.9752 2.5949 0.6033 H 0 0 0 0 0 0 -4.5116 1.0206 1.6791 H 0 0 0 0 0 0 -3.8886 -0.3240 0.7634 H 0 0 0 0 0 0 -0.4340 1.3763 -1.9975 H 0 0 0 0 0 0 -0.1708 1.2291 -0.2845 H 0 0 0 0 0 0 1.2630 3.9737 -0.0562 H 0 0 0 0 0 0 1.4698 2.9409 -1.4860 H 0 0 0 0 0 0 3.3590 4.3480 -1.3599 H 0 0 0 0 0 0 5.2722 5.8312 -1.7592 H 0 0 0 0 0 0 2.6629 8.8198 -3.4125 H 0 0 0 0 0 0 0.7225 7.3833 -3.0216 H 0 0 0 0 0 0 -9.4984 1.9952 4.8981 H 0 0 0 0 0 0 -9.0182 0.4517 5.4299 H 0 0 0 0 0 0 -2.1989 1.2277 -0.8325 N 0 3 0 0 0 0 -2.1205 0.2195 -0.8627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03827409 > 14_R_20_13_16_15 > 49.388 > 5.05047e-05 > 1 > 14_R_20_13_16_15 > 14_R_20_13_16_15 > ZINC03827409-4262 $$$$ ZINC03827726 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1801 0.0642 3.6016 C 0 0 0 0 0 0 -1.3682 -0.3558 2.9753 C 0 0 0 0 0 0 -1.5517 -0.1374 1.5963 C 0 0 0 0 0 0 -0.5593 0.5227 0.8405 C 0 0 0 0 0 0 0.6390 0.9283 1.4730 C 0 0 0 0 0 0 0.8260 0.7019 2.8511 C 0 0 0 0 0 0 -0.7681 0.7367 -0.6335 C 0 0 0 0 0 0 -1.0113 -0.2330 -1.3507 O 0 0 0 0 0 0 -0.6262 1.9900 -1.1317 N 0 0 0 0 0 0 -0.4825 2.2167 -2.5710 C 0 0 0 0 0 0 -0.1702 3.7041 -2.7447 C 0 0 0 0 0 0 -0.6848 4.3604 -1.4747 C 0 0 0 0 0 0 -0.5916 3.2684 -0.3956 C 0 0 1 0 0 0 0.3702 3.3382 0.1116 H 0 0 0 0 0 0 -1.7356 3.4402 0.6267 C 0 0 0 0 0 0 -2.8241 2.8704 0.5631 O 0 0 0 0 0 0 -1.3883 4.3324 1.5678 O 0 0 0 0 0 0 -2.2933 4.6284 2.6251 C 0 0 0 0 0 0 -2.1067 3.6394 3.7833 C 0 0 0 0 0 0 -0.7163 3.6647 4.2331 N 0 0 0 0 0 0 -0.2658 3.1537 5.4042 C 0 0 0 0 0 0 -1.2354 2.4561 6.5736 S 0 0 0 0 0 0 1.0810 3.3275 5.4583 N 0 0 0 0 0 0 2.0045 2.8564 6.4298 C 0 0 0 0 0 0 2.9784 3.7546 6.9145 C 0 0 0 0 0 0 3.9528 3.3187 7.8338 C 0 0 0 0 0 0 3.9697 1.9772 8.2609 C 0 0 0 0 0 0 3.0149 1.0701 7.7633 C 0 0 0 0 0 0 2.0407 1.5049 6.8441 C 0 0 0 0 0 0 -0.0440 -0.1050 4.6603 H 0 0 0 0 0 0 -2.1371 -0.8491 3.5528 H 0 0 0 0 0 0 -2.4620 -0.4677 1.1150 H 0 0 0 0 0 0 1.4240 1.3989 0.8991 H 0 0 0 0 0 0 1.7413 1.0094 3.3363 H 0 0 0 0 0 0 -1.4248 1.9629 -3.0602 H 0 0 0 0 0 0 0.2963 1.5870 -3.0053 H 0 0 0 0 0 0 -0.6089 4.1245 -3.6507 H 0 0 0 0 0 0 0.9104 3.8406 -2.8093 H 0 0 0 0 0 0 -1.7222 4.6633 -1.6334 H 0 0 0 0 0 0 -0.1215 5.2557 -1.2093 H 0 0 0 0 0 0 -2.0931 5.6420 2.9731 H 0 0 0 0 0 0 -3.3274 4.6221 2.2761 H 0 0 0 0 0 0 -2.7824 3.9116 4.5952 H 0 0 0 0 0 0 -2.3678 2.6263 3.4722 H 0 0 0 0 0 0 -0.0547 4.0205 3.5624 H 0 0 0 0 0 0 1.4848 3.9398 4.7703 H 0 0 0 0 0 0 2.9778 4.7868 6.5963 H 0 0 0 0 0 0 4.6873 4.0143 8.2129 H 0 0 0 0 0 0 4.7152 1.6429 8.9684 H 0 0 0 0 0 0 3.0272 0.0391 8.0857 H 0 0 0 0 0 0 1.3200 0.7954 6.4648 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03827726 > 13_S_9_15_12_14 > 8.49967 > 0.000134169 > 1 > 13_S_9_15_12_14 > 13_S_9_15_12_14 > ZINC03827726-4263 $$$$ ZINC03828837 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 12.6359 2.7752 -3.1877 C 0 0 0 0 0 0 11.2929 3.1168 -2.8889 O 0 0 0 0 0 0 10.3801 2.0982 -3.2607 C 0 0 0 0 0 0 9.0203 2.5342 -2.9188 C 0 0 0 0 0 0 7.9034 2.9282 -2.6236 C 0 0 0 0 0 0 6.6158 3.4630 -2.2570 C 0 0 0 0 0 0 5.5857 2.8264 -2.4655 O 0 0 0 0 0 0 6.6917 4.6848 -1.7013 N 0 0 0 0 0 0 5.6406 5.5213 -1.2422 C 0 0 0 0 0 0 5.9002 6.9009 -1.1372 C 0 0 0 0 0 0 4.8964 7.7753 -0.6851 C 0 0 0 0 0 0 3.6185 7.3027 -0.3331 C 0 0 0 0 0 0 3.3487 5.9098 -0.4313 C 0 0 0 0 0 0 4.3711 5.0311 -0.8629 C 0 0 0 0 0 0 2.0537 5.4336 -0.0863 C 0 0 0 0 0 0 1.0996 6.3767 0.3698 C 0 0 0 0 0 0 1.4758 7.7303 0.4324 C 0 0 0 0 0 0 2.6960 8.1862 0.0908 N 0 0 0 0 0 0 -0.2562 6.0182 0.7699 C 0 0 0 0 0 0 -1.3308 5.7338 1.0912 N 0 0 0 0 0 0 1.7399 4.1154 -0.1823 N 0 0 0 0 0 0 1.5073 3.3044 -1.2358 C 0 0 0 0 0 0 0.9024 2.0502 -1.0094 C 0 0 0 0 0 0 0.6514 1.1759 -2.0852 C 0 0 0 0 0 0 1.0037 1.5503 -3.3961 C 0 0 0 0 0 0 1.6046 2.8009 -3.6305 C 0 0 0 0 0 0 1.8518 3.6760 -2.5557 C 0 0 0 0 0 0 2.0745 3.3126 -5.4021 Br 0 0 0 0 0 0 12.9427 1.8747 -2.6538 H 0 0 0 0 0 0 12.7734 2.6119 -4.2575 H 0 0 0 0 0 0 13.2972 3.5869 -2.8843 H 0 0 0 0 0 0 10.5900 1.1683 -2.7301 H 0 0 0 0 0 0 10.4224 1.9037 -4.3334 H 0 0 0 0 0 0 7.6199 5.0769 -1.6710 H 0 0 0 0 0 0 6.8652 7.3038 -1.4095 H 0 0 0 0 0 0 5.0965 8.8329 -0.6093 H 0 0 0 0 0 0 4.1662 3.9724 -0.9047 H 0 0 0 0 0 0 0.7743 8.4807 0.7693 H 0 0 0 0 0 0 1.3072 3.7610 0.6592 H 0 0 0 0 0 0 0.6288 1.7416 -0.0107 H 0 0 0 0 0 0 0.1912 0.2157 -1.9041 H 0 0 0 0 0 0 0.8160 0.8817 -4.2235 H 0 0 0 0 0 0 2.3173 4.6272 -2.7637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03828837 > -4.67587 > 0.000108404 > 1 > ZINC03828837-4264 $$$$ ZINC03832740 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.6815 7.8543 -0.7462 C 0 0 0 0 0 0 -3.8959 9.2442 -0.8330 C 0 0 0 0 0 0 -2.8368 10.1311 -0.5638 C 0 0 0 0 0 0 -1.5698 9.6407 -0.1995 C 0 0 0 0 0 0 -1.3560 8.2505 -0.1132 C 0 0 0 0 0 0 -2.4099 7.3464 -0.3985 C 0 0 0 0 0 0 -2.2744 5.9349 -0.3147 N 0 0 0 0 0 0 -1.1659 5.1766 -0.3884 C 0 0 0 0 0 0 -0.0395 5.6355 -0.5697 O 0 0 0 0 0 0 -1.3413 3.6440 -0.2567 C 0 0 0 0 0 0 -0.8065 2.9565 -1.5427 C 0 0 0 0 0 0 -0.9121 1.4210 -1.4173 C 0 0 0 0 0 0 -0.0727 0.9445 -0.2137 C 0 0 0 0 0 0 -0.6096 1.6030 1.0742 C 0 0 0 0 0 0 -0.5042 3.1385 0.9497 C 0 0 0 0 0 0 -2.0835 1.1997 1.2858 C 0 0 0 0 0 0 -2.9195 1.6734 0.0788 C 0 0 0 0 0 0 -2.3867 1.0171 -1.2119 C 0 0 0 0 0 0 -2.8239 3.2091 -0.0452 C 0 0 0 0 0 0 -3.0940 11.9015 -0.6787 S 0 0 0 0 0 0 -4.5096 12.1943 -0.9486 O 0 0 0 0 0 0 -2.3818 12.5617 0.4251 O 0 0 0 0 0 0 -2.2348 12.3813 -2.0881 N 0 0 0 0 0 0 -2.4227 11.8406 -3.3479 C 0 0 0 0 0 0 -3.0230 10.6835 -3.6355 N 0 0 0 0 0 0 -3.0340 10.4108 -5.0049 C 0 0 0 0 0 0 -2.4195 11.3800 -5.7564 C 0 0 0 0 0 0 -1.8049 12.6756 -4.7664 S 0 0 0 0 0 0 -4.5021 7.1857 -0.9613 H 0 0 0 0 0 0 -4.8615 9.6385 -1.1147 H 0 0 0 0 0 0 -0.7710 10.3356 0.0136 H 0 0 0 0 0 0 -0.3772 7.9007 0.1802 H 0 0 0 0 0 0 -3.1307 5.4109 -0.2416 H 0 0 0 0 0 0 0.2330 3.2380 -1.7221 H 0 0 0 0 0 0 -1.3643 3.2989 -2.4155 H 0 0 0 0 0 0 -0.5325 0.9570 -2.3286 H 0 0 0 0 0 0 -0.1134 -0.1423 -0.1293 H 0 0 0 0 0 0 0.9776 1.2013 -0.3599 H 0 0 0 0 0 0 -0.0161 1.2679 1.9258 H 0 0 0 0 0 0 -0.8447 3.6116 1.8720 H 0 0 0 0 0 0 0.5430 3.4252 0.8347 H 0 0 0 0 0 0 -2.4666 1.6362 2.2092 H 0 0 0 0 0 0 -2.1656 0.1180 1.4018 H 0 0 0 0 0 0 -3.9611 1.3850 0.2265 H 0 0 0 0 0 0 -2.9864 1.3231 -2.0702 H 0 0 0 0 0 0 -2.4750 -0.0684 -1.1483 H 0 0 0 0 0 0 -3.4453 3.5386 -0.8795 H 0 0 0 0 0 0 -3.2346 3.6668 0.8565 H 0 0 0 0 0 0 -1.8126 13.2915 -2.0373 H 0 0 0 0 0 0 -3.4997 9.5010 -5.3561 H 0 0 0 0 0 0 -2.2915 11.4095 -6.8277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 M END > ZINC03832740 > -0.244008 > 8.85945e-05 > 1 > ZINC03832740-4265 $$$$ ZINC03841046 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7439 -7.2470 -2.7278 C 0 0 0 0 0 0 -4.1104 -5.9774 -2.2783 C 0 0 0 0 0 0 -2.8025 -5.7316 -2.3932 N 0 0 0 0 0 0 -2.4475 -4.4634 -1.9158 C 0 0 0 0 0 0 -3.5078 -3.7762 -1.3910 C 0 0 0 0 0 0 -5.0014 -4.6618 -1.5240 S 0 0 0 0 0 0 -3.4089 -2.4479 -0.7318 C 0 0 0 0 0 0 -1.9416 -2.1333 -0.3293 C 0 0 1 0 0 0 -1.6959 -2.9115 0.3962 H 0 0 0 0 0 0 -0.9336 -2.4314 -1.5142 C 0 0 2 0 0 0 -1.0168 -3.9673 -1.8857 C 0 0 2 0 0 0 -0.5489 -4.4970 -1.0533 H 0 0 0 0 0 0 -0.2361 -4.3634 -3.1717 C 0 0 0 0 0 0 0.5089 -5.6927 -3.0350 C 0 0 0 0 0 0 1.7197 -5.6798 -2.8224 O 0 0 0 0 0 0 -0.2336 -6.8034 -3.1541 N 0 0 0 0 0 0 0.1595 -8.1652 -3.0878 C 0 0 0 0 0 0 1.4752 -8.6124 -3.3566 C 0 0 0 0 0 0 1.7845 -9.9851 -3.2918 C 0 0 0 0 0 0 0.7846 -10.9211 -2.9664 C 0 0 0 0 0 0 -0.5282 -10.4833 -2.7088 C 0 0 0 0 0 0 -0.8392 -9.1112 -2.7735 C 0 0 0 0 0 0 0.5136 -2.1217 -1.0433 C 0 0 0 0 0 0 0.6686 -0.7531 -0.3739 C 0 0 0 0 0 0 -0.2455 -0.6525 0.8516 C 0 0 2 0 0 0 0.0299 -1.4558 1.5382 H 0 0 0 0 0 0 -1.7596 -0.8020 0.5016 C 0 0 2 0 0 0 -2.5281 -0.9611 1.8429 C 0 0 0 0 0 0 -2.3204 0.4605 -0.2309 C 0 0 0 0 0 0 -2.3852 1.5742 0.6333 O 0 0 0 0 0 0 0.0348 0.5642 1.5238 O 0 0 0 0 0 0 -1.2602 -1.5866 -2.7793 C 0 0 0 0 0 0 -5.8222 -7.1180 -2.8213 H 0 0 0 0 0 0 -4.3424 -7.5457 -3.6962 H 0 0 0 0 0 0 -4.5458 -8.0371 -2.0038 H 0 0 0 0 0 0 -4.0628 -2.4428 0.1390 H 0 0 0 0 0 0 -3.8016 -1.6952 -1.4136 H 0 0 0 0 0 0 -0.8869 -4.3703 -4.0466 H 0 0 0 0 0 0 0.5441 -3.6393 -3.3949 H 0 0 0 0 0 0 -1.2338 -6.6262 -3.1596 H 0 0 0 0 0 0 2.2597 -7.9182 -3.6196 H 0 0 0 0 0 0 2.7921 -10.3176 -3.4945 H 0 0 0 0 0 0 1.0249 -11.9735 -2.9167 H 0 0 0 0 0 0 -1.2971 -11.2003 -2.4608 H 0 0 0 0 0 0 -1.8502 -8.7882 -2.5715 H 0 0 0 0 0 0 1.2154 -2.1820 -1.8751 H 0 0 0 0 0 0 0.8434 -2.8811 -0.3325 H 0 0 0 0 0 0 0.4688 0.0493 -1.0835 H 0 0 0 0 0 0 1.7093 -0.6303 -0.0715 H 0 0 0 0 0 0 -2.2894 -0.1626 2.5461 H 0 0 0 0 0 0 -3.6076 -0.9247 1.7006 H 0 0 0 0 0 0 -2.2882 -1.8972 2.3468 H 0 0 0 0 0 0 -1.6931 0.7674 -1.0609 H 0 0 0 0 0 0 -3.3228 0.3005 -0.6234 H 0 0 0 0 0 0 -1.5604 1.5602 1.1187 H 0 0 0 0 0 0 0.9200 0.5288 1.8589 H 0 0 0 0 0 0 -0.5447 -1.7474 -3.5837 H 0 0 0 0 0 0 -2.2422 -1.8262 -3.1869 H 0 0 0 0 0 0 -1.2381 -0.5185 -2.6046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03841046 > 8_S_27_10_7_9 > 10_R_11_8_23_32 > 11_S_4_10_13_12 > 25_R_31_27_24_26 > 27_R_25_29_8_28 > 20.1481 > 0.000105823 > 1 > 8_S_27_10_7_9 > 10_R_11_8_23_32 > 11_S_4_10_13_12 > 25_R_31_27_24_26 > 27_R_25_29_8_28 > 8_S_27_10_7_9 > 10_R_11_8_23_32 > 11_S_4_10_13_12 > 25_R_31_27_24_26 > 27_R_25_29_8_28 > ZINC03841046-4266 $$$$ ZINC03842434 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4793 -3.7453 -0.5181 C 0 0 0 0 0 0 -0.7351 -2.4446 -0.2592 C 0 0 0 0 0 0 -1.4032 -1.3530 -0.0836 N 0 0 0 0 0 0 -0.7278 -0.1370 0.1328 C 0 0 0 0 0 0 0.6366 -0.1173 0.1608 C 0 0 0 0 0 0 1.4003 -1.3497 -0.0259 C 0 0 0 0 0 0 2.6332 -1.3406 0.0294 O 0 0 0 0 0 0 0.6793 -2.4892 -0.2347 N 0 0 0 0 0 0 1.4059 -3.7486 -0.5193 C 0 0 0 0 0 0 2.1398 -3.7637 -1.8565 C 0 0 0 0 0 0 3.4657 -4.2372 -1.9280 C 0 0 0 0 0 0 4.1506 -4.2604 -3.1586 C 0 0 0 0 0 0 3.5146 -3.8123 -4.3427 C 0 0 0 0 0 0 2.1881 -3.3460 -4.2640 C 0 0 0 0 0 0 1.5024 -3.3203 -3.0349 C 0 0 0 0 0 0 4.1069 -3.8002 -5.5864 O 0 0 0 0 0 0 5.4581 -4.2245 -5.6878 C 0 0 0 0 0 0 1.3867 0.9772 0.3542 O 0 0 0 0 0 0 -1.5306 1.0839 0.3213 C 0 0 0 0 0 0 -1.1217 2.2189 0.5552 O 0 0 0 0 0 0 -2.8415 0.8402 0.2136 N 0 0 0 0 0 0 -3.8943 1.8313 0.3495 C 0 0 0 0 0 0 -5.2696 1.1886 0.4127 C 0 0 0 0 0 0 -6.3265 1.7003 -0.3702 C 0 0 0 0 0 0 -7.6026 1.1050 -0.3140 C 0 0 0 0 0 0 -7.8292 -0.0008 0.5265 C 0 0 0 0 0 0 -6.7804 -0.5112 1.3138 C 0 0 0 0 0 0 -5.5034 0.0818 1.2590 C 0 0 0 0 0 0 -9.0548 -0.5723 0.5788 F 0 0 0 0 0 0 -2.5522 -3.5608 -0.5838 H 0 0 0 0 0 0 -1.1719 -4.1940 -1.4630 H 0 0 0 0 0 0 -1.3198 -4.4523 0.2961 H 0 0 0 0 0 0 2.1434 -3.8814 0.2749 H 0 0 0 0 0 0 0.8095 -4.6554 -0.4566 H 0 0 0 0 0 0 3.9719 -4.5774 -1.0363 H 0 0 0 0 0 0 5.1659 -4.6253 -3.1662 H 0 0 0 0 0 0 1.6942 -3.0020 -5.1609 H 0 0 0 0 0 0 0.4865 -2.9561 -3.0103 H 0 0 0 0 0 0 6.1179 -3.6025 -5.0812 H 0 0 0 0 0 0 5.5712 -5.2683 -5.3922 H 0 0 0 0 0 0 5.7853 -4.1384 -6.7239 H 0 0 0 0 0 0 2.2873 0.6755 0.3160 H 0 0 0 0 0 0 -3.0885 -0.1173 0.0103 H 0 0 0 0 0 0 -3.7381 2.4146 1.2590 H 0 0 0 0 0 0 -3.8350 2.5286 -0.4879 H 0 0 0 0 0 0 -6.1645 2.5493 -1.0187 H 0 0 0 0 0 0 -8.4119 1.4941 -0.9141 H 0 0 0 0 0 0 -6.9616 -1.3564 1.9612 H 0 0 0 0 0 0 -4.7069 -0.3115 1.8743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03842434 > -15.1773 > 0.000111559 > 1 > ZINC03842434-4267 $$$$ ZINC03849422 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.7324 3.7561 1.6222 C 0 0 0 0 0 0 4.4107 3.2480 2.0005 N 0 0 0 0 0 0 3.4924 2.8946 0.9845 C 0 0 0 0 0 0 2.2750 2.4272 1.3409 C 0 0 0 0 0 0 1.8771 2.2647 2.7387 C 0 0 0 0 0 0 0.7665 1.8197 3.0338 O 0 0 0 0 0 0 2.8265 2.6355 3.6469 N 0 0 0 0 0 0 4.0765 3.1198 3.3227 C 0 0 0 0 0 0 4.8842 3.4330 4.2025 O 0 0 0 0 0 0 2.5153 2.5114 5.0849 C 0 0 0 0 0 0 1.5690 2.1622 0.1647 N 0 0 0 0 0 0 2.4501 2.4782 -0.8139 C 0 0 0 0 0 0 3.6262 2.9401 -0.3971 N 0 0 0 0 0 0 2.1266 2.3133 -2.1453 N 0 0 0 0 0 0 2.8847 2.4958 -3.3646 C 0 0 0 0 0 0 1.9421 2.3873 -4.5725 C 0 0 1 0 0 0 1.2336 3.2172 -4.5387 H 0 0 0 0 0 0 2.6860 2.4343 -5.8961 C 0 0 0 0 0 0 3.6068 1.4181 -6.2379 C 0 0 0 0 0 0 4.2933 1.4661 -7.4669 C 0 0 0 0 0 0 4.0624 2.5279 -8.3622 C 0 0 0 0 0 0 3.1446 3.5419 -8.0283 C 0 0 0 0 0 0 2.4581 3.4950 -6.7992 C 0 0 0 0 0 0 1.1957 1.1931 -4.4304 O 0 0 0 0 0 0 0.2057 1.6619 0.0001 C 0 0 0 0 0 0 0.1907 0.1793 -0.3352 C 0 0 0 0 0 0 -0.1866 -0.2560 -1.6244 C 0 0 0 0 0 0 -0.1876 -1.6297 -1.9356 C 0 0 0 0 0 0 0.1824 -2.5749 -0.9603 C 0 0 0 0 0 0 0.5498 -2.1460 0.3291 C 0 0 0 0 0 0 0.5523 -0.7726 0.6421 C 0 0 0 0 0 0 0.1834 -4.2560 -1.3446 Cl 0 0 0 0 0 0 5.8842 4.7592 2.0231 H 0 0 0 0 0 0 6.5167 3.1108 2.0201 H 0 0 0 0 0 0 5.8691 3.8106 0.5422 H 0 0 0 0 0 0 3.2151 1.8253 5.5647 H 0 0 0 0 0 0 2.6101 3.4800 5.5786 H 0 0 0 0 0 0 1.5120 2.1446 5.3057 H 0 0 0 0 0 0 1.2570 1.8350 -2.3495 H 0 0 0 0 0 0 3.3823 3.4667 -3.3485 H 0 0 0 0 0 0 3.6677 1.7378 -3.4008 H 0 0 0 0 0 0 3.7976 0.5996 -5.5596 H 0 0 0 0 0 0 4.9984 0.6886 -7.7237 H 0 0 0 0 0 0 4.5888 2.5643 -9.3052 H 0 0 0 0 0 0 2.9661 4.3558 -8.7163 H 0 0 0 0 0 0 1.7539 4.2775 -6.5556 H 0 0 0 0 0 0 1.7781 0.4729 -4.6210 H 0 0 0 0 0 0 -0.2790 2.2330 -0.7927 H 0 0 0 0 0 0 -0.3872 1.8483 0.8931 H 0 0 0 0 0 0 -0.4786 0.4540 -2.3853 H 0 0 0 0 0 0 -0.4744 -1.9605 -2.9231 H 0 0 0 0 0 0 0.8286 -2.8728 1.0780 H 0 0 0 0 0 0 0.8314 -0.4549 1.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03849422 > 16_R_24_15_18_17 > -20.7483 > 0.000105023 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC03849422-4268 $$$$ ZINC03849422 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6035 3.8747 1.4233 C 0 0 0 0 0 0 4.3340 3.2419 1.8039 N 0 0 0 0 0 0 3.3388 2.9902 0.8325 C 0 0 0 0 0 0 2.1697 2.4139 1.1665 C 0 0 0 0 0 0 1.8997 2.0501 2.5890 C 0 0 0 0 0 0 0.8086 1.5822 2.9084 O 0 0 0 0 0 0 2.9287 2.2944 3.4522 N 0 0 0 0 0 0 4.1276 2.8756 3.1069 C 0 0 0 0 0 0 5.0088 3.0755 3.9406 O 0 0 0 0 0 0 2.7525 1.9336 4.8737 C 0 0 0 0 0 0 1.4161 2.2694 0.0261 N 0 0 0 0 0 0 2.1369 2.7835 -0.9922 C 0 0 0 0 0 0 1.7587 2.8430 -2.2651 N 0 0 0 0 0 0 2.6224 2.9422 -3.4298 C 0 0 0 0 0 0 1.7830 2.7286 -4.7014 C 0 0 1 0 0 0 1.1300 3.5890 -4.8631 H 0 0 0 0 0 0 2.6648 2.5494 -5.9226 C 0 0 0 0 0 0 3.2644 1.2998 -6.1966 C 0 0 0 0 0 0 4.0866 1.1404 -7.3289 C 0 0 0 0 0 0 4.3145 2.2286 -8.1924 C 0 0 0 0 0 0 3.7198 3.4762 -7.9242 C 0 0 0 0 0 0 2.8972 3.6369 -6.7921 C 0 0 0 0 0 0 0.9550 1.6050 -4.4600 O 0 0 0 0 0 0 0.0920 1.6352 -0.1247 C 0 0 0 0 0 0 0.2343 0.1254 -0.2116 C 0 0 0 0 0 0 0.7883 -0.4737 -1.3646 C 0 0 0 0 0 0 0.9316 -1.8730 -1.4372 C 0 0 0 0 0 0 0.5201 -2.6817 -0.3613 C 0 0 0 0 0 0 -0.0409 -2.0904 0.7860 C 0 0 0 0 0 0 -0.1863 -0.6912 0.8601 C 0 0 0 0 0 0 0.7057 -4.3929 -0.4489 Cl 0 0 0 0 0 0 5.7767 4.7762 2.0154 H 0 0 0 0 0 0 6.4392 3.1968 1.6096 H 0 0 0 0 0 0 5.6448 4.1653 0.3744 H 0 0 0 0 0 0 3.5673 1.2912 5.2138 H 0 0 0 0 0 0 2.7590 2.8299 5.4965 H 0 0 0 0 0 0 1.8284 1.3980 5.0982 H 0 0 0 0 0 0 0.9032 2.3764 -2.5699 H 0 0 0 0 0 0 3.1281 3.9081 -3.4688 H 0 0 0 0 0 0 3.3910 2.1697 -3.3655 H 0 0 0 0 0 0 3.0944 0.4569 -5.5414 H 0 0 0 0 0 0 4.5406 0.1821 -7.5394 H 0 0 0 0 0 0 4.9423 2.1051 -9.0639 H 0 0 0 0 0 0 3.8929 4.3086 -8.5920 H 0 0 0 0 0 0 2.4446 4.5997 -6.6022 H 0 0 0 0 0 0 0.5235 1.3929 -5.2787 H 0 0 0 0 0 0 -0.4033 2.0149 -1.0196 H 0 0 0 0 0 0 -0.5386 1.9232 0.7177 H 0 0 0 0 0 0 1.1014 0.1264 -2.2060 H 0 0 0 0 0 0 1.3521 -2.3320 -2.3204 H 0 0 0 0 0 0 -0.3638 -2.7145 1.6071 H 0 0 0 0 0 0 -0.6268 -0.2556 1.7461 H 0 0 0 0 0 0 3.3140 3.2258 -0.5164 N 0 3 0 0 0 0 4.0374 3.6522 -1.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03849422 > 15_R_23_14_17_16 > 0.957549 > 9.73871e-05 > 1 > 15_R_23_14_17_16 > 15_R_23_14_17_16 > ZINC03849422-4269 $$$$ ZINC03849424 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.7351 3.6413 0.0829 C 0 0 0 0 0 0 -1.3734 3.1015 0.0328 N 0 0 0 0 0 0 -0.2777 3.9954 0.0569 C 0 0 0 0 0 0 0.9742 3.4892 0.0132 C 0 0 0 0 0 0 1.2398 2.0528 -0.0402 C 0 0 0 0 0 0 2.3939 1.6202 -0.0280 O 0 0 0 0 0 0 0.1214 1.2711 -0.0878 N 0 0 0 0 0 0 -1.1722 1.7488 -0.0521 C 0 0 0 0 0 0 -2.1356 0.9774 -0.0909 O 0 0 0 0 0 0 0.2873 -0.1937 -0.1671 C 0 0 0 0 0 0 1.8622 4.5659 0.0282 N 0 0 0 0 0 0 1.0505 5.6484 0.0975 C 0 0 0 0 0 0 -0.2534 5.3829 0.1192 N 0 0 0 0 0 0 1.5628 6.9301 0.1324 N 0 0 0 0 0 0 0.9360 8.2344 0.1226 C 0 0 0 0 0 0 1.9909 9.3024 0.4478 C 0 0 2 0 0 0 2.3411 9.1450 1.4699 H 0 0 0 0 0 0 1.4501 10.7166 0.3285 C 0 0 0 0 0 0 0.9720 11.1992 -0.9108 C 0 0 0 0 0 0 0.4747 12.5127 -1.0171 C 0 0 0 0 0 0 0.4548 13.3523 0.1129 C 0 0 0 0 0 0 0.9326 12.8782 1.3494 C 0 0 0 0 0 0 1.4293 11.5645 1.4568 C 0 0 0 0 0 0 3.0950 9.0904 -0.4119 O 0 0 0 0 0 0 3.3210 4.5365 -0.0338 C 0 0 0 0 0 0 3.8159 4.4384 -1.4693 C 0 0 0 0 0 0 4.4262 3.2520 -1.9303 C 0 0 0 0 0 0 4.8825 3.1577 -3.2596 C 0 0 0 0 0 0 4.7352 4.2500 -4.1348 C 0 0 0 0 0 0 4.1321 5.4375 -3.6795 C 0 0 0 0 0 0 3.6746 5.5330 -2.3507 C 0 0 0 0 0 0 5.2930 4.1346 -5.7625 Cl 0 0 0 0 0 0 -3.2744 3.3951 -0.8326 H 0 0 0 0 0 0 -3.2848 3.2164 0.9239 H 0 0 0 0 0 0 -2.7534 4.7254 0.1951 H 0 0 0 0 0 0 -0.1239 -0.6675 0.7255 H 0 0 0 0 0 0 -0.2479 -0.5923 -1.0307 H 0 0 0 0 0 0 1.3204 -0.5312 -0.2608 H 0 0 0 0 0 0 2.5675 7.0388 0.0553 H 0 0 0 0 0 0 0.4917 8.3969 -0.8597 H 0 0 0 0 0 0 0.1223 8.2600 0.8492 H 0 0 0 0 0 0 0.9764 10.5654 -1.7855 H 0 0 0 0 0 0 0.1068 12.8774 -1.9655 H 0 0 0 0 0 0 0.0736 14.3602 0.0313 H 0 0 0 0 0 0 0.9190 13.5234 2.2162 H 0 0 0 0 0 0 1.7965 11.2133 2.4106 H 0 0 0 0 0 0 2.8916 9.5067 -1.2363 H 0 0 0 0 0 0 3.7273 5.4365 0.4280 H 0 0 0 0 0 0 3.6944 3.7067 0.5660 H 0 0 0 0 0 0 4.5436 2.4045 -1.2695 H 0 0 0 0 0 0 5.3452 2.2466 -3.6095 H 0 0 0 0 0 0 4.0209 6.2744 -4.3530 H 0 0 0 0 0 0 3.2129 6.4509 -2.0186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03849424 > 16_S_24_15_18_17 > -20.5266 > 7.96554e-05 > 1 > 16_S_24_15_18_17 > 16_S_24_15_18_17 > ZINC03849424-4270 $$$$ ZINC03849424 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.6617 3.7199 0.4085 C 0 0 0 0 0 0 -1.3200 3.1589 0.2038 N 0 0 0 0 0 0 -0.1763 3.9841 0.2950 C 0 0 0 0 0 0 1.0595 3.4839 0.1130 C 0 0 0 0 0 0 1.2386 2.0288 -0.1689 C 0 0 0 0 0 0 2.3690 1.5563 -0.2726 O 0 0 0 0 0 0 0.0799 1.3150 -0.2761 N 0 0 0 0 0 0 -1.1839 1.8304 -0.0986 C 0 0 0 0 0 0 -2.1858 1.1254 -0.2007 O 0 0 0 0 0 0 0.1701 -0.1266 -0.5847 C 0 0 0 0 0 0 1.9649 4.5112 0.2320 N 0 0 0 0 0 0 1.2611 5.6290 0.5075 C 0 0 0 0 0 0 1.7671 6.8424 0.7034 N 0 0 0 0 0 0 1.0793 8.1126 0.5424 C 0 0 0 0 0 0 2.1045 9.2568 0.6252 C 0 0 2 0 0 0 2.4681 9.3550 1.6505 H 0 0 0 0 0 0 1.4952 10.5777 0.1953 C 0 0 0 0 0 0 1.3626 10.8936 -1.1754 C 0 0 0 0 0 0 0.7911 12.1192 -1.5690 C 0 0 0 0 0 0 0.3485 13.0347 -0.5954 C 0 0 0 0 0 0 0.4778 12.7250 0.7719 C 0 0 0 0 0 0 1.0493 11.4996 1.1668 C 0 0 0 0 0 0 3.2049 8.8782 -0.1824 O 0 0 0 0 0 0 3.4291 4.4696 0.0516 C 0 0 0 0 0 0 3.7833 4.5329 -1.4242 C 0 0 0 0 0 0 4.2934 3.3932 -2.0825 C 0 0 0 0 0 0 4.6081 3.4474 -3.4544 C 0 0 0 0 0 0 4.4203 4.6417 -4.1748 C 0 0 0 0 0 0 3.9219 5.7840 -3.5211 C 0 0 0 0 0 0 3.6053 5.7317 -2.1496 C 0 0 0 0 0 0 4.7974 4.7059 -5.8553 Cl 0 0 0 0 0 0 -3.2579 3.6262 -0.5018 H 0 0 0 0 0 0 -3.1877 3.1807 1.1996 H 0 0 0 0 0 0 -2.6526 4.7727 0.6873 H 0 0 0 0 0 0 -0.2016 -0.7183 0.2538 H 0 0 0 0 0 0 -0.4381 -0.3745 -1.4570 H 0 0 0 0 0 0 1.1774 -0.4850 -0.8039 H 0 0 0 0 0 0 2.7586 7.0194 0.5361 H 0 0 0 0 0 0 0.5923 8.1286 -0.4345 H 0 0 0 0 0 0 0.3045 8.2441 1.2992 H 0 0 0 0 0 0 1.7012 10.1990 -1.9313 H 0 0 0 0 0 0 0.6950 12.3611 -2.6183 H 0 0 0 0 0 0 -0.0864 13.9772 -0.8976 H 0 0 0 0 0 0 0.1413 13.4323 1.5170 H 0 0 0 0 0 0 1.1454 11.2785 2.2203 H 0 0 0 0 0 0 3.7862 9.6270 -0.2343 H 0 0 0 0 0 0 3.8938 5.3019 0.5823 H 0 0 0 0 0 0 3.8186 3.5600 0.5111 H 0 0 0 0 0 0 4.4519 2.4694 -1.5437 H 0 0 0 0 0 0 4.9991 2.5742 -3.9571 H 0 0 0 0 0 0 3.7892 6.7019 -4.0758 H 0 0 0 0 0 0 3.2338 6.6231 -1.6664 H 0 0 0 0 0 0 -0.0478 5.3240 0.5473 N 0 3 0 0 0 0 -0.7870 5.9885 0.7318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03849424 > 15_S_23_14_17_16 > 0.957549 > 6.03509e-05 > 1 > 15_S_23_14_17_16 > 15_S_23_14_17_16 > ZINC03849424-4271 $$$$ ZINC03849437 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5215 -3.6273 -1.5368 C 0 0 0 0 0 0 -2.7682 -2.5722 -0.9577 O 0 0 0 0 0 0 -3.4478 -1.5441 -0.3349 C 0 0 0 0 0 0 -4.8604 -1.5013 -0.2135 C 0 0 0 0 0 0 -5.4919 -0.4247 0.4365 C 0 0 0 0 0 0 -4.7215 0.6192 0.9763 C 0 0 0 0 0 0 -3.3204 0.5847 0.8625 C 0 0 0 0 0 0 -2.6759 -0.4857 0.2035 C 0 0 0 0 0 0 -1.2064 -0.5420 0.0836 C 0 0 0 0 0 0 -0.3183 0.4215 -0.2487 C 0 0 0 0 0 0 -0.5843 1.7804 -0.7149 C 0 0 0 0 0 0 -1.6948 2.2568 -0.9499 O 0 0 0 0 0 0 0.5568 2.4824 -0.8955 N 0 0 0 0 0 0 1.7323 1.8137 -0.7573 C 0 0 0 0 0 0 3.2917 2.3537 -1.0230 S 0 0 0 0 0 0 1.4149 0.1882 -0.2505 S 0 0 0 0 0 0 0.4953 3.8789 -1.3824 C 0 0 0 0 0 0 0.4710 4.8631 -0.2103 C 0 0 0 0 0 0 0.6062 4.4713 0.9515 O 0 0 0 0 0 0 0.3086 6.1585 -0.5039 N 0 0 0 0 0 0 0.3074 7.1096 0.5146 N 0 0 0 0 0 0 1.1227 8.1715 0.3991 C 0 0 0 0 0 0 1.0982 8.9829 -0.7563 C 0 0 0 0 0 0 1.9584 10.0937 -0.8602 C 0 0 0 0 0 0 2.8449 10.3998 0.1903 C 0 0 0 0 0 0 2.8673 9.5958 1.3464 C 0 0 0 0 0 0 2.0061 8.4859 1.4515 C 0 0 0 0 0 0 -4.1019 -4.1626 -0.7843 H 0 0 0 0 0 0 -4.1894 -3.2592 -2.3168 H 0 0 0 0 0 0 -2.8411 -4.3432 -1.9977 H 0 0 0 0 0 0 -5.4866 -2.2840 -0.6118 H 0 0 0 0 0 0 -6.5686 -0.4004 0.5214 H 0 0 0 0 0 0 -5.2018 1.4478 1.4764 H 0 0 0 0 0 0 -2.7408 1.3913 1.2869 H 0 0 0 0 0 0 -0.7918 -1.4962 0.3743 H 0 0 0 0 0 0 1.3245 4.1323 -2.0423 H 0 0 0 0 0 0 -0.3950 4.0475 -1.9903 H 0 0 0 0 0 0 0.1981 6.5066 -1.4451 H 0 0 0 0 0 0 0.3360 6.6583 1.4248 H 0 0 0 0 0 0 0.4136 8.7665 -1.5624 H 0 0 0 0 0 0 1.9351 10.7129 -1.7450 H 0 0 0 0 0 0 3.5052 11.2517 0.1110 H 0 0 0 0 0 0 3.5459 9.8290 2.1540 H 0 0 0 0 0 0 2.0373 7.8753 2.3423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03849437 > -16.7078 > 7.28317e-05 > 1 > ZINC03849437-4272 $$$$ ZINC03849441 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0596 3.3360 -0.9098 C 0 0 0 0 0 0 1.8570 3.9333 -0.4486 O 0 0 0 0 0 0 0.8547 3.1149 0.0325 C 0 0 0 0 0 0 0.9699 1.7033 0.1062 C 0 0 0 0 0 0 -0.0906 0.9218 0.5998 C 0 0 0 0 0 0 -1.2773 1.5398 1.0281 C 0 0 0 0 0 0 -1.4015 2.9389 0.9590 C 0 0 0 0 0 0 -0.3437 3.7359 0.4646 C 0 0 0 0 0 0 -0.4618 5.2038 0.3634 C 0 0 0 0 0 0 -1.5556 5.9379 0.0655 C 0 0 0 0 0 0 -1.5526 7.3926 0.0380 C 0 0 0 0 0 0 -0.5938 8.0968 0.3598 O 0 0 0 0 0 0 -2.7383 7.8967 -0.3686 N 0 0 0 0 0 0 -3.7482 7.0144 -0.5953 C 0 0 0 0 0 0 -5.3457 7.3167 -0.9826 S 0 0 0 0 0 0 -3.1573 5.3968 -0.3997 S 0 0 0 0 0 0 -2.9429 9.3616 -0.4060 C 0 0 0 0 0 0 -2.6280 9.9224 -1.7951 C 0 0 0 0 0 0 -2.3798 9.1721 -2.7418 O 0 0 0 0 0 0 -2.6470 11.2531 -1.9355 N 0 0 0 0 0 0 -2.3978 11.8262 -3.1810 N 0 0 0 0 0 0 -3.2835 12.7131 -3.6652 C 0 0 0 0 0 0 -3.6742 13.8370 -2.9050 C 0 0 0 0 0 0 -4.6025 14.7584 -3.4285 C 0 0 0 0 0 0 -5.1426 14.5618 -4.7141 C 0 0 0 0 0 0 -4.7503 13.4449 -5.4770 C 0 0 0 0 0 0 -3.8208 12.5242 -4.9545 C 0 0 0 0 0 0 3.5685 2.7953 -0.1107 H 0 0 0 0 0 0 2.8746 2.6601 -1.7457 H 0 0 0 0 0 0 3.7354 4.1157 -1.2610 H 0 0 0 0 0 0 1.8646 1.1916 -0.2124 H 0 0 0 0 0 0 0.0085 -0.1528 0.6516 H 0 0 0 0 0 0 -2.0910 0.9423 1.4133 H 0 0 0 0 0 0 -2.3132 3.3935 1.3136 H 0 0 0 0 0 0 0.4466 5.7406 0.6051 H 0 0 0 0 0 0 -3.9555 9.6513 -0.1264 H 0 0 0 0 0 0 -2.3043 9.8669 0.3203 H 0 0 0 0 0 0 -2.8486 11.8906 -1.1791 H 0 0 0 0 0 0 -2.1119 11.1157 -3.8493 H 0 0 0 0 0 0 -3.2568 14.0056 -1.9238 H 0 0 0 0 0 0 -4.8972 15.6179 -2.8444 H 0 0 0 0 0 0 -5.8550 15.2683 -5.1161 H 0 0 0 0 0 0 -5.1626 13.2923 -6.4637 H 0 0 0 0 0 0 -3.5324 11.6693 -5.5490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03849441 > -20.2786 > 0.000164778 > 1 > ZINC03849441-4273 $$$$ ZINC03849449 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2036 -3.0614 -1.4633 C 0 0 0 0 0 0 1.3454 -2.1337 -2.3037 C 0 0 0 0 0 0 0.7870 -0.9577 -1.9299 C 0 0 0 0 0 0 0.9461 -0.3621 -0.5151 C 0 0 2 0 0 0 0.9688 -1.2029 0.1767 H 0 0 0 0 0 0 -0.2186 0.4833 0.0348 C 0 0 0 0 0 0 -1.3241 -0.0300 0.1898 O 0 0 0 0 0 0 -0.0463 1.7824 0.2791 N 0 0 0 0 0 0 1.1137 2.4506 0.2268 C 0 0 0 0 0 0 1.0976 3.6628 0.4294 O 0 0 0 0 0 0 2.2543 1.7493 -0.0210 N 0 0 0 0 0 0 2.2658 0.4137 -0.2803 C 0 0 0 0 0 0 3.3191 -0.2270 -0.3513 O 0 0 0 0 0 0 3.4986 2.4456 0.0300 C 0 0 0 0 0 0 4.2982 2.3952 1.1943 C 0 0 0 0 0 0 5.5249 3.0848 1.2399 C 0 0 0 0 0 0 5.9620 3.8286 0.1249 C 0 0 0 0 0 0 5.1649 3.8819 -1.0368 C 0 0 0 0 0 0 3.9384 3.1925 -1.0861 C 0 0 0 0 0 0 7.2797 4.5734 0.1774 C 0 0 0 0 0 0 0.0067 -0.2076 -2.8124 N 0 0 0 0 0 0 -0.1430 -0.5103 -4.1622 N 0 0 0 0 0 0 -0.6075 0.4172 -5.0077 C 0 0 0 0 0 0 -0.9025 1.5518 -4.6317 O 0 0 0 0 0 0 -0.7388 -0.0228 -6.4369 C 0 0 0 0 0 0 0.3653 -0.6417 -7.0704 C 0 0 0 0 0 0 0.2874 -1.0487 -8.4161 C 0 0 0 0 0 0 -0.8969 -0.8378 -9.1446 C 0 0 0 0 0 0 -1.9998 -0.2206 -8.5255 C 0 0 0 0 0 0 -1.9308 0.1896 -7.1786 C 0 0 0 0 0 0 -3.3439 0.9034 -6.4800 Cl 0 0 0 0 0 0 1.7257 -4.0378 -1.3837 H 0 0 0 0 0 0 3.1716 -3.1988 -1.9458 H 0 0 0 0 0 0 2.3942 -2.7004 -0.4551 H 0 0 0 0 0 0 1.1946 -2.5062 -3.3050 H 0 0 0 0 0 0 -0.8601 2.3144 0.5446 H 0 0 0 0 0 0 3.9774 1.8257 2.0541 H 0 0 0 0 0 0 6.1280 3.0393 2.1351 H 0 0 0 0 0 0 5.4890 4.4531 -1.8946 H 0 0 0 0 0 0 3.3364 3.2442 -1.9816 H 0 0 0 0 0 0 7.1258 5.5826 0.5599 H 0 0 0 0 0 0 7.9900 4.0630 0.8285 H 0 0 0 0 0 0 7.7263 4.6459 -0.8147 H 0 0 0 0 0 0 -0.4490 0.6615 -2.5456 H 0 0 0 0 0 0 0.0557 -1.4574 -4.4453 H 0 0 0 0 0 0 1.2893 -0.7913 -6.5297 H 0 0 0 0 0 0 1.1385 -1.5153 -8.8925 H 0 0 0 0 0 0 -0.9605 -1.1461 -10.1783 H 0 0 0 0 0 0 -2.9103 -0.0615 -9.0848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC03849449 > 4_R_12_6_3_5 > 16.5578 > 8.24819e-05 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03849449-4274 $$$$ ZINC03849454 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1935 2.3952 0.1286 C 0 0 0 0 0 0 0.0751 1.3797 0.2797 C 0 0 0 0 0 0 0.0993 0.0956 -0.1305 C 0 0 0 0 0 0 -1.1251 -0.8132 0.0816 C 0 0 1 0 0 0 -1.9511 -0.1420 0.3208 H 0 0 0 0 0 0 -1.6700 -1.5901 -1.1267 C 0 0 0 0 0 0 -2.0323 -0.9891 -2.1349 O 0 0 0 0 0 0 -1.6984 -2.9230 -1.0972 N 0 0 0 0 0 0 -1.3838 -3.6990 -0.0506 C 0 0 0 0 0 0 -1.3725 -4.9163 -0.2183 O 0 0 0 0 0 0 -1.0808 -3.1047 1.1388 N 0 0 0 0 0 0 -1.0513 -1.7536 1.3016 C 0 0 0 0 0 0 -0.9621 -1.2239 2.4131 O 0 0 0 0 0 0 -0.7907 -3.9346 2.2680 C 0 0 0 0 0 0 0.5060 -3.9350 2.8349 C 0 0 0 0 0 0 0.7993 -4.7574 3.9387 C 0 0 0 0 0 0 -0.1987 -5.5854 4.4906 C 0 0 0 0 0 0 -1.4926 -5.5875 3.9319 C 0 0 0 0 0 0 -1.7892 -4.7653 2.8283 C 0 0 0 0 0 0 0.1194 -6.4711 5.6773 C 0 0 0 0 0 0 1.2312 -0.4057 -0.7736 N 0 0 0 0 0 0 1.5152 -1.7638 -0.9328 N 0 0 0 0 0 0 2.7286 -2.2309 -0.6075 C 0 0 0 0 0 0 3.5700 -1.5406 -0.0354 O 0 0 0 0 0 0 3.0001 -3.6495 -1.0100 C 0 0 0 0 0 0 2.1616 -4.6791 -0.5251 C 0 0 0 0 0 0 2.3925 -6.0220 -0.8766 C 0 0 0 0 0 0 3.4734 -6.3504 -1.7144 C 0 0 0 0 0 0 4.3198 -5.3343 -2.1968 C 0 0 0 0 0 0 4.0924 -3.9868 -1.8507 C 0 0 0 0 0 0 5.1476 -2.7880 -2.5164 Cl 0 0 0 0 0 0 1.5034 2.7491 1.1122 H 0 0 0 0 0 0 2.0742 2.0010 -0.3768 H 0 0 0 0 0 0 0.8372 3.2538 -0.4410 H 0 0 0 0 0 0 -0.8089 1.7600 0.7737 H 0 0 0 0 0 0 -1.9964 -3.3938 -1.9372 H 0 0 0 0 0 0 1.2826 -3.2997 2.4331 H 0 0 0 0 0 0 1.7937 -4.7455 4.3612 H 0 0 0 0 0 0 -2.2639 -6.2203 4.3466 H 0 0 0 0 0 0 -2.7857 -4.7825 2.4116 H 0 0 0 0 0 0 0.4793 -7.4421 5.3364 H 0 0 0 0 0 0 0.8888 -6.0199 6.3047 H 0 0 0 0 0 0 -0.7657 -6.6293 6.2942 H 0 0 0 0 0 0 2.0616 0.1811 -0.7490 H 0 0 0 0 0 0 0.9111 -2.2869 -1.5490 H 0 0 0 0 0 0 1.3452 -4.4508 0.1415 H 0 0 0 0 0 0 1.7436 -6.7989 -0.4954 H 0 0 0 0 0 0 3.6562 -7.3806 -1.9843 H 0 0 0 0 0 0 5.1492 -5.5869 -2.8415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC03849454 > 4_S_12_6_3_5 > 14.9144 > 9.98613e-05 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC03849454-4275 $$$$ ZINC03849701 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4237 2.5496 1.7432 C 0 0 0 0 0 0 -2.3017 2.6211 0.7282 C 0 0 0 0 0 0 -2.0780 1.5541 -0.1662 C 0 0 0 0 0 0 -1.0379 1.6329 -1.1119 C 0 0 0 0 0 0 -0.2186 2.7764 -1.1662 C 0 0 0 0 0 0 -0.4386 3.8472 -0.2749 C 0 0 0 0 0 0 -1.4797 3.7643 0.6740 C 0 0 0 0 0 0 0.4378 5.0883 -0.3393 C 0 0 0 0 0 0 0.3876 5.7670 -1.6378 N 0 0 0 0 0 0 1.4524 6.2493 -2.4030 C 0 0 0 0 0 0 2.8974 6.1842 -2.1724 C 0 0 0 0 0 0 3.4050 5.6535 -1.1885 O 0 0 0 0 0 0 3.6263 6.7663 -3.1423 N 0 0 0 0 0 0 4.6254 6.7448 -3.0303 H 0 0 0 0 0 0 3.1648 7.3868 -4.2586 C 0 0 0 0 0 0 3.9650 7.8733 -5.0551 O 0 0 0 0 0 0 1.8101 7.4428 -4.4454 N 0 0 0 0 0 0 0.9293 6.8614 -3.4942 C 0 0 0 0 0 0 -0.4576 6.8167 -3.4708 N 0 0 0 0 0 0 -0.7067 6.1520 -2.3442 C 0 0 0 0 0 0 -1.9851 5.8603 -1.9072 N 0 0 0 0 0 0 -3.2881 6.2320 -2.4249 C 0 0 0 0 0 0 -4.4279 5.4133 -1.8360 C 0 0 0 0 0 0 -4.3016 4.0073 -1.7772 C 0 0 0 0 0 0 -5.3382 3.2154 -1.2481 C 0 0 0 0 0 0 -6.5151 3.8238 -0.7752 C 0 0 0 0 0 0 -6.6540 5.2233 -0.8394 C 0 0 0 0 0 0 -5.6205 6.0208 -1.3700 C 0 0 0 0 0 0 -5.8514 7.7324 -1.4305 Cl 0 0 0 0 0 0 1.2592 8.1053 -5.6286 C 0 0 0 0 0 0 -4.0746 3.4196 1.6493 H 0 0 0 0 0 0 -4.0332 1.6567 1.6022 H 0 0 0 0 0 0 -3.0181 2.5296 2.7550 H 0 0 0 0 0 0 -2.7008 0.6717 -0.1326 H 0 0 0 0 0 0 -0.8675 0.8142 -1.7961 H 0 0 0 0 0 0 0.5774 2.8305 -1.8956 H 0 0 0 0 0 0 -1.6534 4.5780 1.3646 H 0 0 0 0 0 0 0.1415 5.8057 0.4266 H 0 0 0 0 0 0 1.4514 4.7789 -0.0992 H 0 0 0 0 0 0 -2.0269 5.2251 -1.1204 H 0 0 0 0 0 0 -3.4260 7.2971 -2.2439 H 0 0 0 0 0 0 -3.2874 6.1011 -3.5079 H 0 0 0 0 0 0 -3.4028 3.5284 -2.1407 H 0 0 0 0 0 0 -5.2262 2.1413 -1.2055 H 0 0 0 0 0 0 -7.3129 3.2190 -0.3692 H 0 0 0 0 0 0 -7.5600 5.6913 -0.4830 H 0 0 0 0 0 0 1.5443 9.1579 -5.6418 H 0 0 0 0 0 0 1.6398 7.6398 -6.5386 H 0 0 0 0 0 0 0.1707 8.0573 -5.6650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03849701 > -42.7554 > 9.90575e-05 > 1 > ZINC03849701-4276 $$$$ ZINC03849701 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3364 2.1133 1.5579 C 0 0 0 0 0 0 -2.1907 2.3364 0.5917 C 0 0 0 0 0 0 -1.8433 1.3384 -0.3413 C 0 0 0 0 0 0 -0.7673 1.5429 -1.2257 C 0 0 0 0 0 0 -0.0379 2.7464 -1.1839 C 0 0 0 0 0 0 -0.3878 3.7527 -0.2591 C 0 0 0 0 0 0 -1.4615 3.5415 0.6318 C 0 0 0 0 0 0 0.3792 5.0628 -0.2239 C 0 0 0 0 0 0 0.3586 5.7705 -1.5250 N 0 0 0 0 0 0 1.4144 6.2612 -2.2562 C 0 0 0 0 0 0 2.8920 6.2253 -2.0335 C 0 0 0 0 0 0 3.4017 5.6918 -1.0563 O 0 0 0 0 0 0 3.6067 6.8309 -2.9987 N 0 0 0 0 0 0 4.6087 6.8244 -2.8831 H 0 0 0 0 0 0 3.1409 7.4516 -4.1088 C 0 0 0 0 0 0 3.9244 7.9593 -4.8997 O 0 0 0 0 0 0 1.7875 7.4868 -4.3034 N 0 0 0 0 0 0 0.9249 6.8782 -3.3534 C 0 0 0 0 0 0 -0.7696 6.1038 -2.1925 C 0 0 0 0 0 0 -2.0120 5.8029 -1.8187 N 0 0 0 0 0 0 -3.2548 6.2050 -2.4626 C 0 0 0 0 0 0 -4.4862 5.5127 -1.8995 C 0 0 0 0 0 0 -4.4218 4.1444 -1.5487 C 0 0 0 0 0 0 -5.5544 3.4837 -1.0362 C 0 0 0 0 0 0 -6.7644 4.1831 -0.8756 C 0 0 0 0 0 0 -6.8426 5.5411 -1.2376 C 0 0 0 0 0 0 -5.7135 6.2068 -1.7535 C 0 0 0 0 0 0 -5.8640 7.8681 -2.2058 Cl 0 0 0 0 0 0 1.2479 8.1536 -5.4934 C 0 0 0 0 0 0 -3.9420 3.0150 1.6552 H 0 0 0 0 0 0 -3.9881 1.3065 1.2209 H 0 0 0 0 0 0 -2.9518 1.8499 2.5437 H 0 0 0 0 0 0 -2.3908 0.4066 -0.3742 H 0 0 0 0 0 0 -0.4969 0.7677 -1.9288 H 0 0 0 0 0 0 0.7933 2.8862 -1.8590 H 0 0 0 0 0 0 -1.7282 4.2977 1.3575 H 0 0 0 0 0 0 -0.0394 5.7348 0.5273 H 0 0 0 0 0 0 1.4027 4.8510 0.0793 H 0 0 0 0 0 0 -2.1539 5.1919 -1.0178 H 0 0 0 0 0 0 -3.3490 7.2860 -2.3603 H 0 0 0 0 0 0 -3.2116 5.9849 -3.5301 H 0 0 0 0 0 0 -3.5070 3.5834 -1.6774 H 0 0 0 0 0 0 -5.4961 2.4373 -0.7702 H 0 0 0 0 0 0 -7.6358 3.6774 -0.4839 H 0 0 0 0 0 0 -7.7756 6.0746 -1.1242 H 0 0 0 0 0 0 1.5422 9.2052 -5.5092 H 0 0 0 0 0 0 1.6396 7.6914 -6.4021 H 0 0 0 0 0 0 0.1608 8.1174 -5.5515 H 0 0 0 0 0 0 -0.4393 6.7821 -3.3067 N 0 3 0 0 0 0 -1.1002 7.1436 -3.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 49 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03849701 > -21.8241 > 0.000103797 > 1 > ZINC03849701-4277 $$$$ ZINC03849771 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.8501 5.9073 1.8646 C 0 0 0 0 0 0 9.7624 5.6137 0.3600 C 0 0 0 0 0 0 9.5964 4.1842 0.1011 N 0 0 0 0 0 0 8.3995 3.4806 0.2798 C 0 0 0 0 0 0 7.1330 3.8990 0.7022 C 0 0 0 0 0 0 6.1386 2.8995 0.7679 C 0 0 0 0 0 0 6.4473 1.5580 0.4174 C 0 0 0 0 0 0 7.6917 1.2043 0.0108 N 0 0 0 0 0 0 8.6339 2.1628 -0.0489 C 0 0 0 0 0 0 9.9813 2.0941 -0.4306 N 0 0 0 0 0 0 10.5447 3.3190 -0.3282 C 0 0 0 0 0 0 11.7165 3.6013 -0.5756 O 0 0 0 0 0 0 10.6460 0.8575 -0.8409 C 0 0 0 0 0 0 10.5396 0.6265 -2.3560 C 0 0 0 0 0 0 5.3633 0.6502 0.5234 N 0 0 0 0 0 0 5.3281 -0.6754 0.3002 C 0 0 0 0 0 0 6.2855 -1.3673 -0.0415 O 0 0 0 0 0 0 3.9626 -1.3288 0.5085 C 0 0 0 0 0 0 3.9564 -2.8356 0.1761 C 0 0 0 0 0 0 2.5834 -3.4798 0.3530 C 0 0 0 0 0 0 1.6357 -2.8056 0.7516 O 0 0 0 0 0 0 2.5194 -4.7899 0.0615 N 0 0 0 0 0 0 1.4045 -5.6727 0.1183 C 0 0 0 0 0 0 1.6788 -7.0577 0.1354 C 0 0 0 0 0 0 0.6287 -7.9956 0.1746 C 0 0 0 0 0 0 -0.7083 -7.5560 0.1886 C 0 0 0 0 0 0 -0.9946 -6.1787 0.1590 C 0 0 0 0 0 0 0.0548 -5.2399 0.1205 C 0 0 0 0 0 0 -2.6341 -5.6427 0.1626 Cl 0 0 0 0 0 0 10.7009 5.3943 2.3151 H 0 0 0 0 0 0 9.9800 6.9752 2.0428 H 0 0 0 0 0 0 8.9507 5.5914 2.3929 H 0 0 0 0 0 0 10.6643 5.9781 -0.1367 H 0 0 0 0 0 0 8.9310 6.1610 -0.0851 H 0 0 0 0 0 0 6.9268 4.9265 0.9631 H 0 0 0 0 0 0 5.1457 3.1767 1.0897 H 0 0 0 0 0 0 11.6949 0.8900 -0.5416 H 0 0 0 0 0 0 10.1990 0.0181 -0.3061 H 0 0 0 0 0 0 11.0076 1.4373 -2.9156 H 0 0 0 0 0 0 11.0358 -0.3015 -2.6412 H 0 0 0 0 0 0 9.4978 0.5531 -2.6711 H 0 0 0 0 0 0 4.4887 1.0556 0.8084 H 0 0 0 0 0 0 3.2311 -0.8126 -0.1151 H 0 0 0 0 0 0 3.6597 -1.1799 1.5460 H 0 0 0 0 0 0 4.6709 -3.3571 0.8147 H 0 0 0 0 0 0 4.2806 -2.9875 -0.8546 H 0 0 0 0 0 0 3.3990 -5.2130 -0.1892 H 0 0 0 0 0 0 2.6984 -7.4159 0.1257 H 0 0 0 0 0 0 0.8480 -9.0532 0.1938 H 0 0 0 0 0 0 -1.5165 -8.2724 0.2180 H 0 0 0 0 0 0 -0.2042 -4.1927 0.0852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC03849771 > -5.01588 > 6.16395e-05 > 1 > ZINC03849771-4278 $$$$ ZINC03849888 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.6900 -2.7051 0.3352 C 0 0 0 0 0 0 6.2975 -2.0249 -0.8437 O 0 0 0 0 0 0 5.0877 -1.4493 -0.8913 C 0 0 0 0 0 0 4.2874 -1.4282 0.0469 O 0 0 0 0 0 0 4.8584 -0.7673 -2.2693 C 0 0 1 0 0 0 5.6843 -0.0699 -2.4298 H 0 0 0 0 0 0 4.8860 -1.8001 -3.4154 C 0 0 0 0 0 0 5.0520 -1.2196 -4.7873 C 0 0 0 0 0 0 4.0820 -1.1226 -5.7241 C 0 0 0 0 0 0 4.5957 -0.5324 -6.8621 N 0 0 0 0 0 0 4.0375 -0.3594 -7.6855 H 0 0 0 0 0 0 5.9301 -0.2166 -6.7160 C 0 0 0 0 0 0 6.2522 -0.6491 -5.3934 C 0 0 0 0 0 0 7.5846 -0.4504 -4.9601 C 0 0 0 0 0 0 8.5457 0.1499 -5.7997 C 0 0 0 0 0 0 8.1944 0.5670 -7.0987 C 0 0 0 0 0 0 6.8787 0.3834 -7.5625 C 0 0 0 0 0 0 3.5849 -0.0618 -2.3155 N 0 0 0 0 0 0 3.4616 1.0399 -1.6929 C 0 0 0 0 0 0 2.1644 1.8300 -1.6196 C 0 0 2 0 0 0 2.4806 3.3003 -1.3327 C 0 0 0 0 0 0 2.8077 4.0531 -2.2484 O 0 0 0 0 0 0 2.4394 3.7486 -0.0728 N 0 0 0 0 0 0 2.0324 3.0644 1.0264 C 0 0 0 0 0 0 2.1775 3.8615 2.4863 S 0 0 0 0 0 0 1.5101 1.8021 0.8088 N 0 0 0 0 0 0 1.3165 1.3058 -0.4480 C 0 0 0 0 0 0 0.4836 0.4283 -0.6888 O 0 0 0 0 0 0 0.9572 1.0763 1.9414 C 0 0 0 0 0 0 1.0739 -0.4385 2.0565 C 0 0 0 0 0 0 1.8881 0.4449 2.9636 C 0 0 0 0 0 0 7.6899 -3.1202 0.2101 H 0 0 0 0 0 0 6.7062 -2.0262 1.1888 H 0 0 0 0 0 0 6.0053 -3.5250 0.5562 H 0 0 0 0 0 0 5.7064 -2.5061 -3.2832 H 0 0 0 0 0 0 3.9750 -2.3999 -3.3910 H 0 0 0 0 0 0 3.0641 -1.4561 -5.5773 H 0 0 0 0 0 0 7.8665 -0.7672 -3.9672 H 0 0 0 0 0 0 9.5566 0.2897 -5.4449 H 0 0 0 0 0 0 8.9336 1.0261 -7.7387 H 0 0 0 0 0 0 6.6038 0.7001 -8.5574 H 0 0 0 0 0 0 1.6152 1.7395 -2.5572 H 0 0 0 0 0 0 4.2985 1.4794 -1.1405 H 0 0 0 0 0 0 2.7342 4.7015 0.0797 H 0 0 0 0 0 0 0.0279 1.4865 2.3351 H 0 0 0 0 0 0 0.2331 -0.9723 2.4948 H 0 0 0 0 0 0 1.6223 -0.9911 1.2948 H 0 0 0 0 0 0 2.9602 0.4887 2.7801 H 0 0 0 0 0 0 1.5944 0.5031 4.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03849888 > 5_R_18_3_7_6 > 11.5551 > 9.32286e-05 > 1 > 5_R_18_3_7_6 > 20_R_27_21_19_42 > 5_R_18_3_7_6 > 20_R_27_21_19_42 > ZINC03849888-4279 $$$$ ZINC03849888 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.3703 -4.3410 0.3194 C 0 0 0 0 0 0 6.1640 -3.3904 -0.7140 O 0 0 0 0 0 0 5.0512 -2.6570 -0.7144 C 0 0 0 0 0 0 4.1487 -2.7035 0.1235 O 0 0 0 0 0 0 5.0094 -1.7024 -1.9139 C 0 0 1 0 0 0 5.8845 -1.0506 -1.8893 H 0 0 0 0 0 0 4.9355 -2.4747 -3.2527 C 0 0 0 0 0 0 4.8141 -1.6209 -4.4769 C 0 0 0 0 0 0 3.7614 -1.6130 -5.3252 C 0 0 0 0 0 0 3.9550 -0.6403 -6.2837 N 0 0 0 0 0 0 3.3215 -0.4948 -7.0620 H 0 0 0 0 0 0 5.1510 0.0230 -6.1123 C 0 0 0 0 0 0 5.7324 -0.5936 -4.9629 C 0 0 0 0 0 0 6.9978 -0.1126 -4.5485 C 0 0 0 0 0 0 7.6434 0.9344 -5.2381 C 0 0 0 0 0 0 7.0381 1.5248 -6.3644 C 0 0 0 0 0 0 5.7850 1.0659 -6.8088 C 0 0 0 0 0 0 3.5528 0.2870 -2.2069 C 0 0 0 0 0 0 2.3291 1.1247 -1.8681 C 0 0 2 0 0 0 2.5061 2.5616 -2.3840 C 0 0 0 0 0 0 2.9248 2.7461 -3.5247 O 0 0 0 0 0 0 2.1814 3.5941 -1.6046 N 0 0 0 0 0 0 1.8047 3.5608 -0.3036 C 0 0 0 0 0 0 1.3242 5.0124 0.3541 S 0 0 0 0 0 0 1.8748 2.3323 0.3289 N 0 0 0 0 0 0 2.0421 1.1614 -0.3494 C 0 0 0 0 0 0 1.9791 0.0547 0.1989 O 0 0 0 0 0 0 1.5980 2.2810 1.7600 C 0 0 0 0 0 0 2.4077 1.4118 2.7153 C 0 0 0 0 0 0 2.5646 2.9080 2.7529 C 0 0 0 0 0 0 7.3212 -4.8527 0.1705 H 0 0 0 0 0 0 6.3945 -3.8568 1.2967 H 0 0 0 0 0 0 5.5782 -5.0912 0.3233 H 0 0 0 0 0 0 5.8344 -3.0812 -3.3778 H 0 0 0 0 0 0 4.1032 -3.1807 -3.2342 H 0 0 0 0 0 0 2.9010 -2.2642 -5.2463 H 0 0 0 0 0 0 7.4915 -0.5637 -3.7008 H 0 0 0 0 0 0 8.6147 1.2792 -4.9112 H 0 0 0 0 0 0 7.5408 2.3212 -6.8951 H 0 0 0 0 0 0 5.3232 1.5104 -7.6787 H 0 0 0 0 0 0 1.4638 0.7001 -2.3785 H 0 0 0 0 0 0 4.2223 0.6413 -2.9887 H 0 0 0 0 0 0 2.2171 4.5136 -2.0253 H 0 0 0 0 0 0 0.5429 2.3709 2.0189 H 0 0 0 0 0 0 1.8744 0.9461 3.5426 H 0 0 0 0 0 0 3.2617 0.8481 2.3456 H 0 0 0 0 0 0 3.4985 3.3221 2.3775 H 0 0 0 0 0 0 2.1341 3.4394 3.6005 H 0 0 0 0 0 0 3.8215 -0.8614 -1.6553 N 0 3 0 0 0 0 3.2755 -1.2084 -0.8472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 49 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 42 1 0 0 0 18 19 1 0 0 0 18 49 2 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03849888 > 5_R_49_3_7_6 > 7.46252 > 5.23733e-05 > 1 > 5_R_49_3_7_6 > 19_R_26_20_18_41 > 5_R_49_3_7_6 > 19_R_26_20_18_41 > ZINC03849888-4280 $$$$ ZINC03849893 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.6944 5.8444 1.1899 C 0 0 0 0 0 0 -6.6380 5.1736 0.5264 O 0 0 0 0 0 0 -5.7518 4.4774 1.2549 C 0 0 0 0 0 0 -5.7857 4.3757 2.4824 O 0 0 0 0 0 0 -4.6981 3.8221 0.3346 C 0 0 2 0 0 0 -4.3463 4.5999 -0.3484 H 0 0 0 0 0 0 -5.3439 2.6912 -0.5069 C 0 0 0 0 0 0 -4.4751 2.0635 -1.5578 C 0 0 0 0 0 0 -4.0985 2.6479 -2.7178 C 0 0 0 0 0 0 -3.2589 1.7983 -3.4109 N 0 0 0 0 0 0 -2.8727 2.0248 -4.3176 H 0 0 0 0 0 0 -3.0634 0.6107 -2.7389 C 0 0 0 0 0 0 -3.8323 0.7516 -1.5442 C 0 0 0 0 0 0 -3.8128 -0.3348 -0.6383 C 0 0 0 0 0 0 -3.0647 -1.4997 -0.9062 C 0 0 0 0 0 0 -2.3179 -1.6070 -2.0955 C 0 0 0 0 0 0 -2.3175 -0.5469 -3.0205 C 0 0 0 0 0 0 -3.5994 3.3029 1.1376 N 0 0 0 0 0 0 -2.4435 3.2356 0.6143 C 0 0 0 0 0 0 -1.2113 2.6750 1.3063 C 0 0 1 0 0 0 -1.1200 1.1659 1.0625 C 0 0 0 0 0 0 -1.7056 0.3777 1.8040 O 0 0 0 0 0 0 -0.4014 0.7113 0.0302 N 0 0 0 0 0 0 0.4296 1.4273 -0.7674 C 0 0 0 0 0 0 1.1763 0.5901 -2.0062 S 0 0 0 0 0 0 0.6059 2.7602 -0.4358 N 0 0 0 0 0 0 0.0346 3.3160 0.6743 C 0 0 0 0 0 0 0.4506 4.3620 1.1783 O 0 0 0 0 0 0 1.5889 3.5317 -1.1825 C 0 0 0 0 0 0 1.3816 5.0051 -1.5118 C 0 0 0 0 0 0 1.2839 3.9748 -2.6046 C 0 0 0 0 0 0 -8.3173 5.1382 1.7406 H 0 0 0 0 0 0 -7.3052 6.5841 1.8909 H 0 0 0 0 0 0 -8.3229 6.3597 0.4639 H 0 0 0 0 0 0 -5.7117 1.9031 0.1515 H 0 0 0 0 0 0 -6.2257 3.0758 -1.0212 H 0 0 0 0 0 0 -4.4064 3.6369 -3.0278 H 0 0 0 0 0 0 -4.3739 -0.2634 0.2826 H 0 0 0 0 0 0 -3.0673 -2.3120 -0.1930 H 0 0 0 0 0 0 -1.7468 -2.5013 -2.2999 H 0 0 0 0 0 0 -1.7417 -0.6225 -3.9313 H 0 0 0 0 0 0 -1.2496 2.8852 2.3755 H 0 0 0 0 0 0 -2.2676 3.5707 -0.4135 H 0 0 0 0 0 0 -0.4730 -0.2760 -0.1658 H 0 0 0 0 0 0 2.6247 3.2583 -0.9840 H 0 0 0 0 0 0 0.4545 5.4939 -1.2183 H 0 0 0 0 0 0 2.2612 5.6461 -1.5017 H 0 0 0 0 0 0 2.0965 3.9239 -3.3271 H 0 0 0 0 0 0 0.2944 3.7633 -3.0057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03849893 > 5_S_18_3_7_6 > 6.71983 > 7.00793e-05 > 1 > 5_S_18_3_7_6 > 20_S_27_21_19_42 > 5_S_18_3_7_6 > 20_S_27_21_19_42 > ZINC03849893-4281 $$$$ ZINC03849893 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.4014 3.2620 2.4097 C 0 0 0 0 0 0 -7.4513 3.4371 1.3701 O 0 0 0 0 0 0 -6.1553 3.2762 1.6355 C 0 0 0 0 0 0 -5.6663 2.9829 2.7284 O 0 0 0 0 0 0 -5.2986 3.4880 0.3814 C 0 0 2 0 0 0 -5.4905 4.4747 -0.0455 H 0 0 0 0 0 0 -5.5623 2.3753 -0.6659 C 0 0 0 0 0 0 -4.5353 2.2445 -1.7484 C 0 0 0 0 0 0 -4.4852 2.9818 -2.8797 C 0 0 0 0 0 0 -3.3445 2.6564 -3.5848 N 0 0 0 0 0 0 -3.1365 3.0437 -4.4996 H 0 0 0 0 0 0 -2.6123 1.6713 -2.9583 C 0 0 0 0 0 0 -3.3577 1.3792 -1.7765 C 0 0 0 0 0 0 -2.8378 0.3791 -0.9198 C 0 0 0 0 0 0 -1.6330 -0.2882 -1.2223 C 0 0 0 0 0 0 -0.9193 0.0294 -2.3938 C 0 0 0 0 0 0 -1.4127 1.0114 -3.2719 C 0 0 0 0 0 0 -2.8712 3.9773 0.2847 C 0 0 0 0 0 0 -1.4443 3.8848 0.7992 C 0 0 1 0 0 0 -1.1216 2.5003 1.3813 C 0 0 0 0 0 0 -1.9086 2.0015 2.1896 O 0 0 0 0 0 0 -0.0014 1.8682 1.0319 N 0 0 0 0 0 0 0.9021 2.2486 0.0970 C 0 0 0 0 0 0 2.2730 1.3095 -0.0014 S 0 0 0 0 0 0 0.5816 3.3623 -0.6584 N 0 0 0 0 0 0 -0.4557 4.1941 -0.3489 C 0 0 0 0 0 0 -0.6572 5.2502 -0.9542 O 0 0 0 0 0 0 1.4947 3.7734 -1.7196 C 0 0 0 0 0 0 0.9724 4.1635 -3.0968 C 0 0 0 0 0 0 1.7674 2.8968 -2.9329 C 0 0 0 0 0 0 -8.3554 2.2498 2.8141 H 0 0 0 0 0 0 -8.2265 3.9687 3.2221 H 0 0 0 0 0 0 -9.4082 3.4284 2.0261 H 0 0 0 0 0 0 -5.6561 1.4005 -0.1836 H 0 0 0 0 0 0 -6.5284 2.5563 -1.1409 H 0 0 0 0 0 0 -5.2193 3.7245 -3.1642 H 0 0 0 0 0 0 -3.3814 0.1043 -0.0274 H 0 0 0 0 0 0 -1.2620 -1.0631 -0.5651 H 0 0 0 0 0 0 -0.0015 -0.4930 -2.6282 H 0 0 0 0 0 0 -0.8751 1.2461 -4.1799 H 0 0 0 0 0 0 -1.2977 4.6378 1.5744 H 0 0 0 0 0 0 -3.0400 4.4714 -0.6702 H 0 0 0 0 0 0 0.2110 1.0041 1.5121 H 0 0 0 0 0 0 2.3490 4.3553 -1.3746 H 0 0 0 0 0 0 -0.0873 4.0476 -3.3161 H 0 0 0 0 0 0 1.4581 4.9990 -3.5982 H 0 0 0 0 0 0 2.7846 2.8873 -3.3214 H 0 0 0 0 0 0 1.2367 1.9526 -3.0206 H 0 0 0 0 0 0 -3.9110 3.4862 0.8948 N 0 3 0 0 0 0 -3.8399 3.0362 1.8202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 49 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 42 1 0 0 0 18 19 1 0 0 0 18 49 2 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03849893 > 5_S_49_3_7_6 > 2.57112 > 0.000104537 > 1 > 5_S_49_3_7_6 > 19_S_26_20_18_41 > 5_S_49_3_7_6 > 19_S_26_20_18_41 > ZINC03849893-4282 $$$$ ZINC03850028 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.2269 3.0757 -0.4676 C 0 0 0 0 0 0 9.9014 3.6534 -0.2679 N 0 0 0 0 0 0 8.7035 2.9435 -0.4028 C 0 0 0 0 0 0 8.4508 1.6088 -0.7366 C 0 0 0 0 0 0 7.0925 1.2267 -0.7779 C 0 0 0 0 0 0 6.0724 2.1735 -0.4919 C 0 0 0 0 0 0 6.3712 3.4568 -0.1695 N 0 0 0 0 0 0 7.6677 3.8125 -0.1341 C 0 0 0 0 0 0 8.2684 5.0434 0.1594 N 0 0 0 0 0 0 9.6114 4.9278 0.0789 C 0 0 0 0 0 0 10.4294 5.8220 0.2883 O 0 0 0 0 0 0 7.5249 6.2459 0.5181 C 0 0 0 0 0 0 4.7509 1.6647 -0.5642 N 0 0 0 0 0 0 3.5762 2.3006 -0.4095 C 0 0 0 0 0 0 3.4390 3.5018 -0.1853 O 0 0 0 0 0 0 2.3393 1.4131 -0.5427 C 0 0 0 0 0 0 1.0215 2.1686 -0.2715 C 0 0 0 0 0 0 -0.2097 1.2696 -0.3567 C 0 0 0 0 0 0 -0.0849 0.0842 -0.6581 O 0 0 0 0 0 0 -1.3829 1.8721 -0.1000 N 0 0 0 0 0 0 -2.6956 1.3221 -0.0933 C 0 0 0 0 0 0 -3.7754 2.2284 -0.1763 C 0 0 0 0 0 0 -5.1045 1.7626 -0.1594 C 0 0 0 0 0 0 -5.3665 0.3839 -0.0505 C 0 0 0 0 0 0 -4.2991 -0.5275 0.0457 C 0 0 0 0 0 0 -2.9697 -0.0632 0.0282 C 0 0 0 0 0 0 -4.6565 -2.3891 0.2082 Br 0 0 0 0 0 0 11.3204 2.6732 -1.4763 H 0 0 0 0 0 0 12.0134 3.8208 -0.3321 H 0 0 0 0 0 0 11.4037 2.2713 0.2466 H 0 0 0 0 0 0 9.2477 0.9117 -0.9498 H 0 0 0 0 0 0 6.8491 0.2057 -1.0320 H 0 0 0 0 0 0 7.4970 6.3581 1.6018 H 0 0 0 0 0 0 7.9937 7.1339 0.0923 H 0 0 0 0 0 0 6.4988 6.1948 0.1519 H 0 0 0 0 0 0 4.6783 0.6818 -0.7619 H 0 0 0 0 0 0 2.4338 0.5785 0.1537 H 0 0 0 0 0 0 2.3205 0.9898 -1.5480 H 0 0 0 0 0 0 0.9090 2.9832 -0.9884 H 0 0 0 0 0 0 1.0527 2.6203 0.7212 H 0 0 0 0 0 0 -1.3238 2.8644 0.0662 H 0 0 0 0 0 0 -3.5955 3.2907 -0.2611 H 0 0 0 0 0 0 -5.9244 2.4626 -0.2297 H 0 0 0 0 0 0 -6.3842 0.0217 -0.0364 H 0 0 0 0 0 0 -2.1790 -0.7923 0.1176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03850028 > -16.4075 > 6.73863e-05 > 1 > ZINC03850028-4283 $$$$ ZINC03850034 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.4946 3.6361 -0.1650 C 0 0 0 0 0 0 -4.0765 3.1017 -0.0866 C 0 0 0 0 0 0 -3.8330 1.8385 0.4900 C 0 0 0 0 0 0 -2.5211 1.3337 0.5680 C 0 0 0 0 0 0 -1.4322 2.0859 0.0793 C 0 0 0 0 0 0 -1.6821 3.3496 -0.5096 C 0 0 0 0 0 0 -2.9937 3.8568 -0.5898 C 0 0 0 0 0 0 -3.2559 5.4035 -1.3147 Cl 0 0 0 0 0 0 -0.1393 1.4993 0.1799 N 0 0 0 0 0 0 1.0687 2.0825 0.1035 C 0 0 0 0 0 0 1.2547 3.2871 -0.0579 O 0 0 0 0 0 0 2.2612 1.1406 0.2528 C 0 0 0 0 0 0 3.6190 1.8633 0.1305 C 0 0 0 0 0 0 4.8133 0.9160 0.2360 C 0 0 0 0 0 0 4.6230 -0.2762 0.4696 O 0 0 0 0 0 0 6.0145 1.4955 0.0641 N 0 0 0 0 0 0 7.3097 0.9187 0.0848 C 0 0 0 0 0 0 8.3769 1.8434 -0.0727 C 0 0 0 0 0 0 9.7150 1.3937 -0.0722 C 0 0 0 0 0 0 9.9000 0.0165 0.0885 C 0 0 0 0 0 0 8.8208 -0.8286 0.2347 C 0 0 0 0 0 0 7.5431 -0.4092 0.2338 N 0 0 0 0 0 0 9.3588 -2.1151 0.3685 N 0 0 0 0 0 0 10.7062 -2.0568 0.3006 C 0 0 0 0 0 0 11.4773 -3.0122 0.3728 O 0 0 0 0 0 0 11.0610 -0.7626 0.1339 N 0 0 0 0 0 0 12.4144 -0.2303 0.0086 C 0 0 0 0 0 0 8.5534 -3.3202 0.5315 C 0 0 0 0 0 0 -5.7770 3.8088 -1.2040 H 0 0 0 0 0 0 -6.2116 2.9394 0.2694 H 0 0 0 0 0 0 -5.5729 4.5813 0.3729 H 0 0 0 0 0 0 -4.6519 1.2489 0.8760 H 0 0 0 0 0 0 -2.3615 0.3630 1.0150 H 0 0 0 0 0 0 -0.8835 3.9505 -0.9169 H 0 0 0 0 0 0 -0.1230 0.5121 0.3813 H 0 0 0 0 0 0 2.1938 0.6434 1.2215 H 0 0 0 0 0 0 2.1867 0.3636 -0.5097 H 0 0 0 0 0 0 3.6721 2.3846 -0.8265 H 0 0 0 0 0 0 3.7043 2.6202 0.9116 H 0 0 0 0 0 0 5.9872 2.4864 -0.1023 H 0 0 0 0 0 0 8.1853 2.8994 -0.1930 H 0 0 0 0 0 0 10.5465 2.0729 -0.1893 H 0 0 0 0 0 0 12.6098 0.5046 0.7896 H 0 0 0 0 0 0 13.1647 -1.0184 0.0975 H 0 0 0 0 0 0 12.5474 0.2483 -0.9618 H 0 0 0 0 0 0 8.4248 -3.8160 -0.4304 H 0 0 0 0 0 0 9.0343 -4.0189 1.2172 H 0 0 0 0 0 0 7.5663 -3.0799 0.9284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03850034 > -17.348 > 0.000117007 > 1 > ZINC03850034-4284 $$$$ ZINC03850043 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3363 2.1282 1.7776 C 0 0 0 0 0 0 -2.7023 2.4038 3.0632 N 0 0 0 0 0 0 -1.3223 2.3556 3.2882 C 0 0 0 0 0 0 -0.2550 2.0574 2.4346 C 0 0 0 0 0 0 1.0326 2.1082 3.0110 C 0 0 0 0 0 0 1.1914 2.4451 4.3822 C 0 0 0 0 0 0 0.1223 2.7301 5.1669 N 0 0 0 0 0 0 -1.1007 2.6776 4.6101 C 0 0 0 0 0 0 -2.3659 2.9150 5.1625 N 0 0 0 0 0 0 -3.3159 2.7506 4.2172 C 0 0 0 0 0 0 -4.5272 2.8950 4.3742 O 0 0 0 0 0 0 -2.5866 3.3035 6.5510 C 0 0 0 0 0 0 2.5338 2.4647 4.8385 N 0 0 0 0 0 0 3.0177 2.6796 6.0746 C 0 0 0 0 0 0 2.3404 2.8873 7.0794 O 0 0 0 0 0 0 4.5413 2.6412 6.1861 C 0 0 0 0 0 0 5.0539 2.9642 7.6053 C 0 0 0 0 0 0 6.5780 2.9629 7.7036 C 0 0 0 0 0 0 7.2557 2.7080 6.7098 O 0 0 0 0 0 0 7.0757 3.2516 8.9156 N 0 0 0 0 0 0 8.4225 3.3385 9.3605 C 0 0 0 0 0 0 9.5630 3.1157 8.5497 C 0 0 0 0 0 0 10.8554 3.2296 9.0997 C 0 0 0 0 0 0 11.0214 3.5649 10.4572 C 0 0 0 0 0 0 9.8911 3.7869 11.2665 C 0 0 0 0 0 0 8.5998 3.6735 10.7185 C 0 0 0 0 0 0 7.5138 3.8878 11.5008 F 0 0 0 0 0 0 -3.0913 1.1215 1.4387 H 0 0 0 0 0 0 -4.4236 2.2022 1.8431 H 0 0 0 0 0 0 -2.9986 2.8412 1.0254 H 0 0 0 0 0 0 -0.4069 1.8037 1.3958 H 0 0 0 0 0 0 1.8874 1.8845 2.3901 H 0 0 0 0 0 0 -2.6974 4.3853 6.6227 H 0 0 0 0 0 0 -1.7475 3.0022 7.1793 H 0 0 0 0 0 0 -3.4907 2.8382 6.9456 H 0 0 0 0 0 0 3.2302 2.2908 4.1351 H 0 0 0 0 0 0 4.8877 1.6509 5.8871 H 0 0 0 0 0 0 4.9594 3.3545 5.4742 H 0 0 0 0 0 0 4.6872 3.9436 7.9167 H 0 0 0 0 0 0 4.6583 2.2367 8.3157 H 0 0 0 0 0 0 6.3964 3.4409 9.6386 H 0 0 0 0 0 0 9.4782 2.8568 7.5057 H 0 0 0 0 0 0 11.7208 3.0583 8.4753 H 0 0 0 0 0 0 12.0135 3.6516 10.8768 H 0 0 0 0 0 0 10.0093 4.0443 12.3085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03850043 > -23.9729 > 0.000103328 > 1 > ZINC03850043-4285 $$$$ ZINC03850105 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3179 1.2877 1.9423 C 0 0 0 0 0 0 -2.6855 1.7706 3.1660 N 0 0 0 0 0 0 -1.3094 1.7242 3.4137 C 0 0 0 0 0 0 -0.2452 1.2478 2.6408 C 0 0 0 0 0 0 1.0389 1.3643 3.2154 C 0 0 0 0 0 0 1.1976 1.9368 4.5061 C 0 0 0 0 0 0 0.1317 2.3869 5.2140 N 0 0 0 0 0 0 -1.0881 2.2708 4.6596 C 0 0 0 0 0 0 -2.3497 2.6389 5.1446 N 0 0 0 0 0 0 -3.2971 2.3353 4.2317 C 0 0 0 0 0 0 -4.5046 2.5396 4.3452 O 0 0 0 0 0 0 -2.5693 3.2755 6.4384 C 0 0 0 0 0 0 2.5364 1.9986 4.9693 N 0 0 0 0 0 0 3.0185 2.4328 6.1471 C 0 0 0 0 0 0 2.3424 2.8606 7.0808 O 0 0 0 0 0 0 4.5383 2.3601 6.2888 C 0 0 0 0 0 0 5.0456 2.8994 7.6426 C 0 0 0 0 0 0 6.5641 2.8248 7.7840 C 0 0 0 0 0 0 7.2450 2.3762 6.8635 O 0 0 0 0 0 0 7.0550 3.2600 8.9569 N 0 0 0 0 0 0 8.4037 3.3245 9.4026 C 0 0 0 0 0 0 8.6187 3.4593 10.7917 C 0 0 0 0 0 0 9.9263 3.5458 11.3080 C 0 0 0 0 0 0 11.0316 3.5065 10.4390 C 0 0 0 0 0 0 10.8287 3.3847 9.0526 C 0 0 0 0 0 0 9.5222 3.2978 8.5333 C 0 0 0 0 0 0 12.7964 3.6247 11.1379 Br 0 0 0 0 0 0 -3.1018 0.2298 1.7922 H 0 0 0 0 0 0 -4.4029 1.4040 1.9792 H 0 0 0 0 0 0 -2.9525 1.8441 1.0791 H 0 0 0 0 0 0 -0.3969 0.8168 1.6622 H 0 0 0 0 0 0 1.8911 1.0089 2.6553 H 0 0 0 0 0 0 -2.6536 4.3549 6.3137 H 0 0 0 0 0 0 -1.7421 3.0724 7.1197 H 0 0 0 0 0 0 -3.4872 2.9098 6.9003 H 0 0 0 0 0 0 3.2311 1.6676 4.3226 H 0 0 0 0 0 0 4.8495 1.3216 6.1669 H 0 0 0 0 0 0 4.9919 2.9273 5.4746 H 0 0 0 0 0 0 4.7357 3.9382 7.7657 H 0 0 0 0 0 0 4.5924 2.3334 8.4579 H 0 0 0 0 0 0 6.3592 3.5375 9.6310 H 0 0 0 0 0 0 7.7843 3.4910 11.4771 H 0 0 0 0 0 0 10.0854 3.6428 12.3718 H 0 0 0 0 0 0 11.6776 3.3605 8.3856 H 0 0 0 0 0 0 9.4056 3.2186 7.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03850105 > -21.603 > 7.6831e-05 > 1 > ZINC03850105-4286 $$$$ ZINC03850157 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3389 1.9888 1.8051 C 0 0 0 0 0 0 -2.7045 2.3331 3.0738 N 0 0 0 0 0 0 -1.3242 2.3000 3.2996 C 0 0 0 0 0 0 -0.2570 1.9597 2.4618 C 0 0 0 0 0 0 1.0310 2.0437 3.0335 C 0 0 0 0 0 0 1.1903 2.4532 4.3847 C 0 0 0 0 0 0 0.1212 2.7757 5.1546 N 0 0 0 0 0 0 -1.1022 2.6915 4.6025 C 0 0 0 0 0 0 -2.3674 2.9545 5.1430 N 0 0 0 0 0 0 -3.3180 2.7386 4.2086 C 0 0 0 0 0 0 -4.5294 2.8880 4.3591 O 0 0 0 0 0 0 -2.5880 3.4150 6.5093 C 0 0 0 0 0 0 2.5330 2.4989 4.8383 N 0 0 0 0 0 0 3.0186 2.7939 6.0571 C 0 0 0 0 0 0 2.3431 3.0761 7.0447 O 0 0 0 0 0 0 4.5420 2.7531 6.1712 C 0 0 0 0 0 0 5.0531 3.0853 7.5888 C 0 0 0 0 0 0 6.5753 3.0373 7.7003 C 0 0 0 0 0 0 7.2539 2.7639 6.7120 O 0 0 0 0 0 0 7.0699 3.3014 8.9195 N 0 0 0 0 0 0 8.4166 3.3353 9.3799 C 0 0 0 0 0 0 9.5496 3.2862 8.5298 C 0 0 0 0 0 0 10.8492 3.3339 9.0711 C 0 0 0 0 0 0 11.0334 3.4355 10.4624 C 0 0 0 0 0 0 9.9138 3.4928 11.3130 C 0 0 0 0 0 0 8.6128 3.4455 10.7763 C 0 0 0 0 0 0 7.2583 3.5244 11.8489 Cl 0 0 0 0 0 0 -3.0923 0.9661 1.5197 H 0 0 0 0 0 0 -4.4263 2.0642 1.8675 H 0 0 0 0 0 0 -3.0032 2.6617 1.0160 H 0 0 0 0 0 0 -0.4091 1.6513 1.4380 H 0 0 0 0 0 0 1.8858 1.7897 2.4243 H 0 0 0 0 0 0 -2.7046 4.4985 6.5238 H 0 0 0 0 0 0 -1.7463 3.1520 7.1512 H 0 0 0 0 0 0 -3.4889 2.9664 6.9298 H 0 0 0 0 0 0 3.2285 2.2766 4.1475 H 0 0 0 0 0 0 4.8860 1.7594 5.8808 H 0 0 0 0 0 0 4.9632 3.4595 5.4544 H 0 0 0 0 0 0 4.7145 4.0808 7.8801 H 0 0 0 0 0 0 4.6294 2.3830 8.3083 H 0 0 0 0 0 0 6.3834 3.4649 9.6419 H 0 0 0 0 0 0 9.4532 3.2172 7.4573 H 0 0 0 0 0 0 11.7059 3.2938 8.4134 H 0 0 0 0 0 0 12.0310 3.4721 10.8761 H 0 0 0 0 0 0 10.0507 3.5744 12.3813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03850157 > -22.5822 > 8.83059e-05 > 1 > ZINC03850157-4287 $$$$ ZINC03850182 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3395 1.9993 1.8048 C 0 0 0 0 0 0 -2.7046 2.3368 3.0750 N 0 0 0 0 0 0 -1.3241 2.3045 3.2996 C 0 0 0 0 0 0 -0.2569 1.9711 2.4590 C 0 0 0 0 0 0 1.0313 2.0536 3.0301 C 0 0 0 0 0 0 1.1910 2.4549 4.3838 C 0 0 0 0 0 0 0.1220 2.7711 5.1564 N 0 0 0 0 0 0 -1.1017 2.6883 4.6048 C 0 0 0 0 0 0 -2.3670 2.9460 5.1478 N 0 0 0 0 0 0 -3.3178 2.7343 4.2128 C 0 0 0 0 0 0 -4.5294 2.8809 4.3650 O 0 0 0 0 0 0 -2.5872 3.3977 6.5171 C 0 0 0 0 0 0 2.5340 2.5001 4.8366 N 0 0 0 0 0 0 3.0198 2.7865 6.0573 C 0 0 0 0 0 0 2.3444 3.0586 7.0479 O 0 0 0 0 0 0 4.5434 2.7489 6.1698 C 0 0 0 0 0 0 5.0551 3.0748 7.5887 C 0 0 0 0 0 0 6.5777 3.0327 7.6976 C 0 0 0 0 0 0 7.2562 2.7683 6.7069 O 0 0 0 0 0 0 7.0731 3.2926 8.9172 N 0 0 0 0 0 0 8.4198 3.3309 9.3756 C 0 0 0 0 0 0 9.5551 3.2596 8.5301 C 0 0 0 0 0 0 10.8529 3.3126 9.0756 C 0 0 0 0 0 0 11.0324 3.4410 10.4655 C 0 0 0 0 0 0 9.9100 3.5193 11.3108 C 0 0 0 0 0 0 8.6115 3.4667 10.7691 C 0 0 0 0 0 0 7.1101 3.5813 11.9386 Br 0 0 0 0 0 0 -3.0914 0.9788 1.5128 H 0 0 0 0 0 0 -4.4269 2.0725 1.8685 H 0 0 0 0 0 0 -3.0055 2.6777 1.0195 H 0 0 0 0 0 0 -0.4094 1.6687 1.4334 H 0 0 0 0 0 0 1.8860 1.8047 2.4188 H 0 0 0 0 0 0 -2.7050 4.4809 6.5384 H 0 0 0 0 0 0 -1.7448 3.1317 7.1568 H 0 0 0 0 0 0 -3.4873 2.9454 6.9354 H 0 0 0 0 0 0 3.2294 2.2849 4.1435 H 0 0 0 0 0 0 4.8898 1.7577 5.8737 H 0 0 0 0 0 0 4.9621 3.4602 5.4564 H 0 0 0 0 0 0 4.7128 4.0670 7.8865 H 0 0 0 0 0 0 4.6355 2.3664 8.3047 H 0 0 0 0 0 0 6.3866 3.4550 9.6404 H 0 0 0 0 0 0 9.4622 3.1684 7.4590 H 0 0 0 0 0 0 11.7119 3.2557 8.4222 H 0 0 0 0 0 0 12.0287 3.4817 10.8822 H 0 0 0 0 0 0 10.0415 3.6210 12.3779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03850182 > -23.1975 > 7.77884e-05 > 1 > ZINC03850182-4288 $$$$ ZINC03850233 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.6820 6.2992 1.6569 C 0 0 0 0 0 0 7.4226 5.7219 1.3461 O 0 0 0 0 0 0 7.3897 4.6258 0.5063 C 0 0 0 0 0 0 8.5405 4.1102 -0.1435 C 0 0 0 0 0 0 8.4459 2.9911 -0.9906 C 0 0 0 0 0 0 7.2012 2.3754 -1.2019 C 0 0 0 0 0 0 6.0541 2.8806 -0.5646 C 0 0 0 0 0 0 6.1346 4.0015 0.2933 C 0 0 0 0 0 0 4.9423 4.5483 0.9788 C 0 0 0 0 0 0 3.8653 3.9354 1.5216 C 0 0 0 0 0 0 3.6813 2.4969 1.6462 C 0 0 0 0 0 0 4.5862 1.6758 1.7729 O 0 0 0 0 0 0 2.3724 2.1967 1.6498 N 0 0 0 0 0 0 1.7343 0.9419 1.7445 C 0 0 0 0 0 0 2.3734 -0.2673 1.8588 N 0 0 0 0 0 0 1.3107 -1.0498 1.9109 C 0 0 0 0 0 0 0.1485 -0.4103 1.8370 N 0 0 0 0 0 0 0.3988 0.9144 1.7198 N 0 0 0 0 0 0 -1.1737 -1.0001 1.9327 C 0 0 1 0 0 0 -1.7930 -0.5150 1.1772 H 0 0 0 0 0 0 -1.1010 -2.5158 1.5910 C 0 0 0 0 0 0 0.2275 -3.2059 1.9676 C 0 0 0 0 0 0 0.2593 -4.4163 2.1606 O 0 0 0 0 0 0 1.3335 -2.4499 2.0502 N 0 0 0 0 0 0 -1.7873 -0.7287 3.3058 C 0 0 0 0 0 0 -1.1694 -1.1952 4.4895 C 0 0 0 0 0 0 -1.7505 -0.9350 5.7460 C 0 0 0 0 0 0 -2.9521 -0.2077 5.8311 C 0 0 0 0 0 0 -3.5730 0.2596 4.6580 C 0 0 0 0 0 0 -2.9934 0.0003 3.4004 C 0 0 0 0 0 0 -3.6622 0.1114 7.3698 Cl 0 0 0 0 0 0 9.3501 5.5735 2.1228 H 0 0 0 0 0 0 9.1595 6.7154 0.7690 H 0 0 0 0 0 0 8.5377 7.1150 2.3652 H 0 0 0 0 0 0 9.5136 4.5553 -0.0084 H 0 0 0 0 0 0 9.3295 2.6041 -1.4769 H 0 0 0 0 0 0 7.1235 1.5135 -1.8486 H 0 0 0 0 0 0 5.1071 2.3954 -0.7435 H 0 0 0 0 0 0 4.9308 5.6278 1.0148 H 0 0 0 0 0 0 3.1001 4.5817 1.9254 H 0 0 0 0 0 0 1.7412 2.9725 1.5552 H 0 0 0 0 0 0 -1.1939 -2.6331 0.5112 H 0 0 0 0 0 0 -1.9441 -3.0552 2.0243 H 0 0 0 0 0 0 2.2202 -2.8939 2.2311 H 0 0 0 0 0 0 -0.2455 -1.7529 4.4497 H 0 0 0 0 0 0 -1.2750 -1.2925 6.6477 H 0 0 0 0 0 0 -4.4947 0.8188 4.7258 H 0 0 0 0 0 0 -3.4816 0.3697 2.5101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03850233 > 19_S_17_25_21_20 > 0.676168 > 0.000104713 > 1 > 19_S_17_25_21_20 > 19_S_17_25_21_20 > ZINC03850233-4289 $$$$ ZINC03850308 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8078 -0.0297 -2.2706 C 0 0 0 0 0 0 -2.5857 -0.4139 -0.8007 C 0 0 0 0 0 0 -1.2303 -0.9142 -0.5758 N 0 0 0 0 0 0 -0.0888 -0.1066 -0.5081 C 0 0 0 0 0 0 0.0729 1.2793 -0.6107 C 0 0 0 0 0 0 1.3944 1.7608 -0.4926 C 0 0 0 0 0 0 2.4699 0.8570 -0.2821 C 0 0 0 0 0 0 2.2592 -0.4793 -0.1883 N 0 0 0 0 0 0 0.9968 -0.9303 -0.3017 C 0 0 0 0 0 0 0.4857 -2.2345 -0.2417 N 0 0 0 0 0 0 -0.8550 -2.2047 -0.4143 C 0 0 0 0 0 0 -1.6063 -3.1790 -0.4287 O 0 0 0 0 0 0 1.3165 -3.4231 -0.0504 C 0 0 0 0 0 0 1.4916 -3.7651 1.4370 C 0 0 0 0 0 0 3.7470 1.4644 -0.1800 N 0 0 0 0 0 0 4.9537 0.9010 0.0067 C 0 0 0 0 0 0 5.1683 -0.3041 0.1232 O 0 0 0 0 0 0 6.1221 1.8840 0.0699 C 0 0 0 0 0 0 7.4830 1.1919 0.2933 C 0 0 0 0 0 0 8.6517 2.1734 0.3391 C 0 0 0 0 0 0 8.4449 3.3798 0.2201 O 0 0 0 0 0 0 9.8645 1.6169 0.4982 N 0 0 0 0 0 0 11.1403 2.2397 0.5803 C 0 0 0 0 0 0 12.2722 1.4216 0.3717 C 0 0 0 0 0 0 13.5703 1.9625 0.4527 C 0 0 0 0 0 0 13.7491 3.3251 0.7510 C 0 0 0 0 0 0 12.6293 4.1464 0.9723 C 0 0 0 0 0 0 11.3297 3.6089 0.8920 C 0 0 0 0 0 0 14.9966 3.8430 0.8294 F 0 0 0 0 0 0 -2.1226 0.7540 -2.5933 H 0 0 0 0 0 0 -2.6658 -0.8898 -2.9262 H 0 0 0 0 0 0 -3.8236 0.3354 -2.4250 H 0 0 0 0 0 0 -3.3143 -1.1727 -0.5070 H 0 0 0 0 0 0 -2.7666 0.4444 -0.1530 H 0 0 0 0 0 0 -0.7637 1.9432 -0.7709 H 0 0 0 0 0 0 1.5668 2.8244 -0.5660 H 0 0 0 0 0 0 0.8713 -4.2687 -0.5774 H 0 0 0 0 0 0 2.2920 -3.2536 -0.5087 H 0 0 0 0 0 0 1.9706 -2.9464 1.9758 H 0 0 0 0 0 0 0.5322 -3.9702 1.9135 H 0 0 0 0 0 0 2.1171 -4.6497 1.5591 H 0 0 0 0 0 0 3.7544 2.4665 -0.2585 H 0 0 0 0 0 0 6.1476 2.4532 -0.8605 H 0 0 0 0 0 0 5.9358 2.5961 0.8752 H 0 0 0 0 0 0 7.4628 0.6311 1.2289 H 0 0 0 0 0 0 7.6655 0.4715 -0.5056 H 0 0 0 0 0 0 9.8696 0.6095 0.5172 H 0 0 0 0 0 0 12.1582 0.3725 0.1409 H 0 0 0 0 0 0 14.4335 1.3354 0.2868 H 0 0 0 0 0 0 12.7697 5.1910 1.2069 H 0 0 0 0 0 0 10.4956 4.2674 1.0812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03850308 > -10.6311 > 0.00014036 > 1 > ZINC03850308-4290 $$$$ ZINC03850336 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0968 1.4805 2.3195 C 0 0 0 0 0 0 -1.7855 1.7624 1.1098 O 0 0 0 0 0 0 -1.0971 2.4305 0.1177 C 0 0 0 0 0 0 0.2058 2.9669 0.2641 C 0 0 0 0 0 0 0.8434 3.6210 -0.8149 C 0 0 0 0 0 0 0.1572 3.7666 -2.0378 C 0 0 0 0 0 0 -1.1411 3.2461 -2.1902 C 0 0 0 0 0 0 -1.7579 2.5819 -1.1159 C 0 0 0 0 0 0 -3.0115 2.0714 -1.2493 O 0 0 0 0 0 0 2.1906 4.2029 -0.6772 C 0 0 0 0 0 0 3.3542 3.6375 -0.2430 C 0 0 0 0 0 0 4.5402 4.4904 -0.0937 C 0 0 0 0 0 0 4.4862 5.7801 -0.1937 N 0 0 0 0 0 0 5.7354 3.8054 0.2352 N 0 0 0 0 0 0 5.6427 2.5083 0.7263 C 0 0 0 0 0 0 4.6157 1.7225 0.6560 N 0 0 0 0 0 0 3.4679 2.1777 0.0130 C 0 0 0 0 0 0 2.6014 1.3650 -0.3013 O 0 0 0 0 0 0 7.2368 2.1339 1.4636 S 0 0 0 0 0 0 7.9720 3.5784 0.8427 N 0 0 0 0 0 0 7.0722 4.2640 0.2197 C 0 0 0 0 0 0 7.4643 5.7567 -0.7703 S 0 0 0 0 0 0 9.2447 5.9302 -0.4706 C 0 0 0 0 0 0 9.7746 7.1318 -1.2291 C 0 0 0 0 0 0 10.3446 6.9689 -2.5096 C 0 0 0 0 0 0 10.8331 8.0868 -3.2138 C 0 0 0 0 0 0 10.7511 9.3712 -2.6419 C 0 0 0 0 0 0 10.1782 9.5381 -1.3662 C 0 0 0 0 0 0 9.6897 8.4206 -0.6613 C 0 0 0 0 0 0 -0.1943 0.8945 2.1384 H 0 0 0 0 0 0 -0.8328 2.3964 2.8497 H 0 0 0 0 0 0 -1.7429 0.8960 2.9744 H 0 0 0 0 0 0 0.7389 2.8815 1.1980 H 0 0 0 0 0 0 0.6247 4.2737 -2.8694 H 0 0 0 0 0 0 -1.6642 3.3531 -3.1291 H 0 0 0 0 0 0 -3.2506 1.6562 -0.4314 H 0 0 0 0 0 0 2.1696 5.2587 -0.8956 H 0 0 0 0 0 0 3.5532 6.0987 -0.4073 H 0 0 0 0 0 0 9.4272 6.0507 0.5978 H 0 0 0 0 0 0 9.7623 5.0244 -0.7882 H 0 0 0 0 0 0 10.4062 5.9874 -2.9571 H 0 0 0 0 0 0 11.2688 7.9593 -4.1942 H 0 0 0 0 0 0 11.1243 10.2286 -3.1829 H 0 0 0 0 0 0 10.1105 10.5238 -0.9291 H 0 0 0 0 0 0 9.2448 8.5557 0.3142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03850336 > 65.665 > 0.000129665 > 1 > ZINC03850336-4291 $$$$ ZINC03850436 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.8941 0.7814 2.7034 C 0 0 0 0 0 0 3.0316 0.3818 1.2449 C 0 0 0 0 0 0 2.3190 0.8516 0.2006 C 0 0 0 0 0 0 1.3001 1.8890 0.3043 C 0 0 0 0 0 0 1.5945 3.1504 0.6965 C 0 0 0 0 0 0 2.9235 3.6689 0.9725 C 0 0 0 0 0 0 3.1371 4.9268 1.3874 C 0 0 0 0 0 0 -0.0713 1.4717 0.0311 C 0 0 0 0 0 0 -1.0931 2.1597 -0.5430 C 0 0 0 0 0 0 -2.4646 1.6904 -0.7808 C 0 0 0 0 0 0 -3.0622 2.4936 -1.5917 N 0 0 0 0 0 0 -2.2285 3.4929 -1.8829 N 0 0 0 0 0 0 -1.0406 3.3910 -1.3115 C 0 0 0 0 0 0 -0.1217 4.1833 -1.4925 O 0 0 0 0 0 0 -3.1614 0.5199 -0.2026 C 0 0 0 0 0 0 -4.0548 -0.2097 -0.9359 C 0 0 0 0 0 0 -4.6644 -1.4557 -0.4494 C 0 0 0 0 0 0 -5.7324 -2.1020 -1.1180 C 0 0 0 0 0 0 -6.2662 -3.3010 -0.6122 C 0 0 0 0 0 0 -5.7447 -3.8562 0.5685 C 0 0 0 0 0 0 -4.6974 -3.2074 1.2479 C 0 0 0 0 0 0 -4.1512 -1.9991 0.7449 C 0 0 0 0 0 0 -3.1144 -1.2911 1.4332 N 0 0 0 0 0 0 -2.7668 -0.0072 1.1231 C 0 0 0 0 0 0 -2.2000 0.6925 1.9659 O 0 0 0 0 0 0 -2.5036 -1.9152 2.6191 C 0 0 0 0 0 0 -4.3632 0.0645 -2.2156 O 0 0 0 0 0 0 2.6532 0.2013 -1.3631 Cl 0 0 0 0 0 0 3.8025 1.2791 3.0426 H 0 0 0 0 0 0 2.0529 1.4529 2.8745 H 0 0 0 0 0 0 2.7403 -0.1055 3.3178 H 0 0 0 0 0 0 3.7853 -0.3667 1.0485 H 0 0 0 0 0 0 0.7761 3.8451 0.8115 H 0 0 0 0 0 0 3.7843 3.0306 0.8367 H 0 0 0 0 0 0 4.1372 5.2855 1.5818 H 0 0 0 0 0 0 2.3194 5.6173 1.5371 H 0 0 0 0 0 0 -0.2868 0.4884 0.4122 H 0 0 0 0 0 0 -2.5127 4.2279 -2.5123 H 0 0 0 0 0 0 -6.1689 -1.6917 -2.0160 H 0 0 0 0 0 0 -7.0807 -3.7917 -1.1258 H 0 0 0 0 0 0 -6.1575 -4.7741 0.9624 H 0 0 0 0 0 0 -4.3441 -3.6521 2.1657 H 0 0 0 0 0 0 -1.5722 -1.4396 2.9320 H 0 0 0 0 0 0 -3.1930 -1.8769 3.4628 H 0 0 0 0 0 0 -2.2451 -2.9553 2.4218 H 0 0 0 0 0 0 -4.8675 -0.6621 -2.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03850436 > 77.0842 > 8.12049e-05 > 1 > ZINC03850436-4292 $$$$ ZINC03850445 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3157 1.2906 1.9391 C 0 0 0 0 0 0 -2.6841 1.7723 3.1637 N 0 0 0 0 0 0 -1.3081 1.7259 3.4120 C 0 0 0 0 0 0 -0.2434 1.2507 2.6392 C 0 0 0 0 0 0 1.0404 1.3668 3.2147 C 0 0 0 0 0 0 1.1983 1.9379 4.5061 C 0 0 0 0 0 0 0.1319 2.3869 5.2139 N 0 0 0 0 0 0 -1.0876 2.2712 4.6588 C 0 0 0 0 0 0 -2.3495 2.6384 5.1435 N 0 0 0 0 0 0 -3.2964 2.3356 4.2297 C 0 0 0 0 0 0 -4.5040 2.5394 4.3428 O 0 0 0 0 0 0 -2.5700 3.2735 6.4379 C 0 0 0 0 0 0 2.5368 1.9994 4.9701 N 0 0 0 0 0 0 3.0182 2.4325 6.1486 C 0 0 0 0 0 0 2.3415 2.8594 7.0823 O 0 0 0 0 0 0 4.5380 2.3598 6.2909 C 0 0 0 0 0 0 5.0447 2.8976 7.6455 C 0 0 0 0 0 0 6.5633 2.8232 7.7871 C 0 0 0 0 0 0 7.2442 2.3754 6.8663 O 0 0 0 0 0 0 7.0537 3.2577 8.9605 N 0 0 0 0 0 0 8.4020 3.3226 9.4073 C 0 0 0 0 0 0 8.6154 3.4624 10.7963 C 0 0 0 0 0 0 9.9226 3.5498 11.3138 C 0 0 0 0 0 0 11.0288 3.5064 10.4465 C 0 0 0 0 0 0 10.8276 3.3794 9.0606 C 0 0 0 0 0 0 9.5218 3.2916 8.5396 C 0 0 0 0 0 0 12.2837 3.5915 10.9451 F 0 0 0 0 0 0 -3.0992 0.2330 1.7879 H 0 0 0 0 0 0 -4.4007 1.4066 1.9755 H 0 0 0 0 0 0 -2.9499 1.8482 1.0767 H 0 0 0 0 0 0 -0.3944 0.8208 1.6600 H 0 0 0 0 0 0 1.8930 1.0123 2.6546 H 0 0 0 0 0 0 -2.6545 4.3529 6.3144 H 0 0 0 0 0 0 -1.7431 3.0697 7.1193 H 0 0 0 0 0 0 -3.4882 2.9071 6.8988 H 0 0 0 0 0 0 3.2319 1.6692 4.3235 H 0 0 0 0 0 0 4.8493 1.3214 6.1679 H 0 0 0 0 0 0 4.9918 2.9279 5.4775 H 0 0 0 0 0 0 4.7346 3.9362 7.7697 H 0 0 0 0 0 0 4.5914 2.3306 8.4600 H 0 0 0 0 0 0 6.3576 3.5352 9.6342 H 0 0 0 0 0 0 7.7805 3.4973 11.4807 H 0 0 0 0 0 0 10.0823 3.6507 12.3769 H 0 0 0 0 0 0 11.6785 3.3522 8.3965 H 0 0 0 0 0 0 9.4069 3.2084 7.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03850445 > -22.0394 > 0.000154556 > 1 > ZINC03850445-4293 $$$$ ZINC03850468 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.9007 0.0123 0.2835 C 0 0 0 0 0 0 3.6684 -0.6909 0.2306 O 0 0 0 0 0 0 2.5057 0.0419 0.1356 C 0 0 0 0 0 0 1.2981 -0.6823 0.0882 C 0 0 0 0 0 0 0.0604 -0.0184 -0.0086 C 0 0 0 0 0 0 0.0167 1.3888 -0.0614 C 0 0 0 0 0 0 1.2179 2.1240 -0.0118 C 0 0 0 0 0 0 2.4551 1.4574 0.0852 C 0 0 0 0 0 0 -1.3134 2.1070 -0.1582 C 0 0 0 0 0 0 -1.8846 2.4282 1.2414 C 0 0 0 0 0 0 -3.2524 3.1721 1.2879 C 0 0 2 0 0 0 -4.3422 2.3203 0.5824 C 0 0 0 0 0 0 -4.6110 1.2029 1.0181 O 0 0 0 0 0 0 -4.9900 2.7928 -0.4910 N 0 0 0 0 0 0 -4.8165 4.0018 -1.0772 C 0 0 0 0 0 0 -5.6851 4.4628 -2.4055 S 0 0 0 0 0 0 -3.8922 4.8127 -0.5083 N 0 0 0 0 0 0 -3.1351 4.5400 0.5630 C 0 0 0 0 0 0 -2.3390 5.3784 0.9805 O 0 0 0 0 0 0 -3.6320 3.3917 2.7834 C 0 0 0 0 0 0 -4.9662 4.1178 3.0664 C 0 0 0 0 0 0 -5.2077 4.2659 4.5542 C 0 0 0 0 0 0 -5.8849 3.2668 5.2754 C 0 0 0 0 0 0 -6.0731 3.4454 6.6577 C 0 0 0 0 0 0 -5.6330 4.5284 7.3261 N 0 0 0 0 0 0 -4.9801 5.4804 6.6326 C 0 0 0 0 0 0 -4.7414 5.3956 5.2492 C 0 0 0 0 0 0 4.9512 0.6627 1.1578 H 0 0 0 0 0 0 5.7199 -0.7028 0.3575 H 0 0 0 0 0 0 5.0608 0.6045 -0.6185 H 0 0 0 0 0 0 1.3252 -1.7614 0.1282 H 0 0 0 0 0 0 -0.8519 -0.5967 -0.0390 H 0 0 0 0 0 0 1.1977 3.2038 -0.0450 H 0 0 0 0 0 0 3.3519 2.0561 0.1205 H 0 0 0 0 0 0 -1.1684 3.0161 -0.7432 H 0 0 0 0 0 0 -1.9995 1.4801 -0.7293 H 0 0 0 0 0 0 -1.9709 1.4929 1.7973 H 0 0 0 0 0 0 -1.1434 3.0160 1.7857 H 0 0 0 0 0 0 -5.6807 2.1827 -0.9039 H 0 0 0 0 0 0 -3.7591 5.7184 -0.9345 H 0 0 0 0 0 0 -3.6576 2.4247 3.2888 H 0 0 0 0 0 0 -2.8317 3.9481 3.2745 H 0 0 0 0 0 0 -4.9767 5.1119 2.6180 H 0 0 0 0 0 0 -5.8089 3.5754 2.6360 H 0 0 0 0 0 0 -6.2546 2.3747 4.7911 H 0 0 0 0 0 0 -6.5893 2.6975 7.2415 H 0 0 0 0 0 0 -4.6358 6.3346 7.1967 H 0 0 0 0 0 0 -4.2070 6.1871 4.7442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03850468 > -66.1773 > 8.38591e-05 > 1 > 11_ANS_10_12_18_20 > 11_ANS_10_12_18_20 > ZINC03850468-4294 $$$$ ZINC03850537 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3796 6.0781 -0.0614 C 0 0 0 0 0 0 -1.7655 4.6693 0.0285 N 0 0 0 0 0 0 -0.7642 3.6636 -0.0399 C 0 0 0 0 0 0 -1.1397 2.3645 0.0468 C 0 0 0 0 0 0 -2.5379 1.9642 0.1959 C 0 0 0 0 0 0 -2.9045 0.7926 0.2427 O 0 0 0 0 0 0 -3.3899 3.0042 0.2607 N 0 0 0 0 0 0 -4.3647 2.7832 0.3701 H 0 0 0 0 0 0 -3.0816 4.3256 0.1881 C 0 0 0 0 0 0 -3.9802 5.1614 0.2629 O 0 0 0 0 0 0 0.0135 1.5866 -0.0292 N 0 0 0 0 0 0 1.0054 2.4992 -0.1704 C 0 0 0 0 0 0 0.6136 3.7724 -0.1873 N 0 0 0 0 0 0 2.3258 2.1071 -0.2759 N 0 0 0 0 0 0 3.5589 2.8554 -0.3816 C 0 0 0 0 0 0 4.7453 1.9459 -0.3277 C 0 0 0 0 0 0 6.0909 2.1578 -0.4406 C 0 0 0 0 0 0 6.7141 0.8871 -0.2952 C 0 0 0 0 0 0 5.7029 -0.0107 -0.1031 C 0 0 0 0 0 0 4.4953 0.6167 -0.1204 O 0 0 0 0 0 0 0.1244 0.1330 0.0432 C 0 0 0 0 0 0 0.1816 -0.3521 1.4841 C 0 0 0 0 0 0 1.3236 -0.1061 2.2786 C 0 0 0 0 0 0 1.3702 -0.5570 3.6123 C 0 0 0 0 0 0 0.2789 -1.2576 4.1593 C 0 0 0 0 0 0 -0.8600 -1.5080 3.3713 C 0 0 0 0 0 0 -0.9083 -1.0581 2.0374 C 0 0 0 0 0 0 0.3377 -1.8086 5.7924 Cl 0 0 0 0 0 0 -1.9012 6.5655 -0.8861 H 0 0 0 0 0 0 -1.6383 6.6014 0.8598 H 0 0 0 0 0 0 -0.3098 6.2071 -0.2265 H 0 0 0 0 0 0 2.5153 1.1165 -0.2349 H 0 0 0 0 0 0 3.5555 3.4179 -1.3159 H 0 0 0 0 0 0 3.6044 3.5832 0.4295 H 0 0 0 0 0 0 6.5682 3.1129 -0.6066 H 0 0 0 0 0 0 7.7698 0.6583 -0.3261 H 0 0 0 0 0 0 5.6689 -1.0795 0.0545 H 0 0 0 0 0 0 -0.7135 -0.3203 -0.4864 H 0 0 0 0 0 0 1.0188 -0.1945 -0.4867 H 0 0 0 0 0 0 2.1696 0.4332 1.8789 H 0 0 0 0 0 0 2.2429 -0.3644 4.2190 H 0 0 0 0 0 0 -1.6976 -2.0447 3.7920 H 0 0 0 0 0 0 -1.7907 -1.2543 1.4445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03850537 > -52.8241 > 0.000123043 > 1 > ZINC03850537-4295 $$$$ ZINC03850537 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.3039 6.0700 -0.0148 C 0 0 0 0 0 0 -1.7158 4.6638 0.0519 N 0 0 0 0 0 0 -0.7597 3.6178 -0.0416 C 0 0 0 0 0 0 -1.1341 2.3227 0.0214 C 0 0 0 0 0 0 -2.5786 1.9791 0.1798 C 0 0 0 0 0 0 -2.9834 0.8232 0.2071 O 0 0 0 0 0 0 -3.3875 3.0499 0.2727 N 0 0 0 0 0 0 -4.3709 2.8583 0.3890 H 0 0 0 0 0 0 -3.0388 4.3580 0.2206 C 0 0 0 0 0 0 -3.8975 5.2241 0.3202 O 0 0 0 0 0 0 -0.0110 1.5399 -0.0728 N 0 0 0 0 0 0 1.0423 2.3738 -0.2083 C 0 0 0 0 0 0 2.3137 1.9980 -0.3274 N 0 0 0 0 0 0 3.5098 2.8221 -0.3475 C 0 0 0 0 0 0 4.7319 1.9653 -0.2835 C 0 0 0 0 0 0 6.0683 2.2295 -0.3926 C 0 0 0 0 0 0 6.7390 0.9848 -0.2346 C 0 0 0 0 0 0 5.7634 0.0494 -0.0391 C 0 0 0 0 0 0 4.5322 0.6298 -0.0657 O 0 0 0 0 0 0 0.0888 0.0693 0.0010 C 0 0 0 0 0 0 0.1547 -0.3887 1.4477 C 0 0 0 0 0 0 1.3416 -0.2246 2.1961 C 0 0 0 0 0 0 1.3940 -0.6388 3.5414 C 0 0 0 0 0 0 0.2646 -1.2223 4.1452 C 0 0 0 0 0 0 -0.9168 -1.3973 3.4009 C 0 0 0 0 0 0 -0.9716 -0.9842 2.0553 C 0 0 0 0 0 0 0.3286 -1.7199 5.7940 Cl 0 0 0 0 0 0 -1.8298 6.5864 -0.8208 H 0 0 0 0 0 0 -1.5493 6.5840 0.9170 H 0 0 0 0 0 0 -0.2364 6.1974 -0.1895 H 0 0 0 0 0 0 2.5696 1.0143 -0.3224 H 0 0 0 0 0 0 3.5313 3.4212 -1.2591 H 0 0 0 0 0 0 3.5052 3.5096 0.4995 H 0 0 0 0 0 0 6.5159 3.1980 -0.5648 H 0 0 0 0 0 0 7.8033 0.7956 -0.2600 H 0 0 0 0 0 0 5.7742 -1.0193 0.1265 H 0 0 0 0 0 0 -0.7687 -0.3716 -0.5093 H 0 0 0 0 0 0 0.9726 -0.2697 -0.5416 H 0 0 0 0 0 0 2.2238 0.2115 1.7516 H 0 0 0 0 0 0 2.3020 -0.5158 4.1143 H 0 0 0 0 0 0 -1.7791 -1.8548 3.8647 H 0 0 0 0 0 0 -1.8844 -1.1367 1.4967 H 0 0 0 0 0 0 0.6016 3.6458 -0.1895 N 0 3 0 0 0 0 1.1890 4.4647 -0.2667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03850537 > -31.8864 > 6.63037e-05 > 1 > ZINC03850537-4296 $$$$ ZINC03850577 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1490 2.1370 -0.3966 C 0 0 0 0 0 0 -0.8361 1.7050 0.5291 O 0 0 0 0 0 0 -0.4224 1.0873 1.6913 C 0 0 0 0 0 0 0.9370 0.8602 2.0171 C 0 0 0 0 0 0 1.2888 0.2226 3.2201 C 0 0 0 0 0 0 0.2926 -0.1971 4.1265 C 0 0 0 0 0 0 -1.0603 0.0288 3.8012 C 0 0 0 0 0 0 -1.4290 0.6686 2.5909 C 0 0 0 0 0 0 -2.7367 0.9132 2.2236 O 0 0 0 0 0 0 -3.7759 0.5057 3.1000 C 0 0 0 0 0 0 0.6093 -0.8976 5.3846 C 0 0 0 0 0 0 1.6581 -1.7041 5.6343 C 0 0 0 0 0 0 2.6273 -2.1297 4.7544 N 0 0 0 0 0 0 2.5899 -2.0214 3.7477 H 0 0 0 0 0 0 3.5694 -3.0194 5.2365 N 0 0 0 0 0 0 4.5081 -3.5609 4.3757 C 0 0 0 0 0 0 4.4922 -3.2305 3.1228 N 0 0 0 0 0 0 5.4210 -4.4882 5.0437 C 0 0 0 0 0 0 6.3704 -5.1096 4.2928 C 0 0 0 0 0 0 7.3197 -6.1433 4.5741 C 0 0 0 0 0 0 8.6260 -6.3136 4.2064 C 0 0 0 0 0 0 9.0511 -7.5454 4.7774 C 0 0 0 0 0 0 7.9693 -8.0420 5.4464 C 0 0 0 0 0 0 6.9057 -7.2034 5.3238 O 0 0 0 0 0 0 5.3031 -4.7144 6.5180 C 0 0 0 0 0 0 6.1250 -5.3632 7.1612 O 0 0 0 0 0 0 4.2279 -4.1288 7.2066 N 0 0 0 0 0 0 3.4292 -3.3297 6.5723 C 0 0 0 0 0 0 1.9765 -2.4400 7.2101 S 0 0 0 0 0 0 0.7415 1.3000 -0.7683 H 0 0 0 0 0 0 0.8107 2.8835 0.0446 H 0 0 0 0 0 0 -0.3422 2.5983 -1.2533 H 0 0 0 0 0 0 1.7340 1.1708 1.3600 H 0 0 0 0 0 0 2.3356 0.0875 3.4468 H 0 0 0 0 0 0 -1.8106 -0.3069 4.4995 H 0 0 0 0 0 0 -3.7712 -0.5748 3.2491 H 0 0 0 0 0 0 -3.7025 1.0068 4.0660 H 0 0 0 0 0 0 -4.7381 0.7731 2.6633 H 0 0 0 0 0 0 -0.0581 -0.6849 6.2083 H 0 0 0 0 0 0 5.2257 -3.7067 2.6188 H 0 0 0 0 0 0 6.3991 -4.8773 3.2410 H 0 0 0 0 0 0 9.2086 -5.6312 3.6051 H 0 0 0 0 0 0 10.0244 -8.0093 4.7098 H 0 0 0 0 0 0 7.7885 -8.9315 6.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 M END > ZINC03850577 > 30.965 > 7.2514e-05 > 1 > ZINC03850577-4297 $$$$ ZINC03850824 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.0620 -3.5205 5.1266 C 0 0 0 0 0 0 -1.6066 -2.7387 4.0128 N 0 0 0 0 0 0 -0.7169 -2.1658 3.0748 C 0 0 0 0 0 0 -1.2243 -1.4457 2.0526 C 0 0 0 0 0 0 -2.6604 -1.2312 1.8814 C 0 0 0 0 0 0 -3.0923 -0.5622 0.9415 O 0 0 0 0 0 0 -3.4404 -1.8220 2.8335 N 0 0 0 0 0 0 -2.9603 -2.5668 3.8904 C 0 0 0 0 0 0 -3.7296 -3.0724 4.7131 O 0 0 0 0 0 0 -4.9055 -1.6623 2.7452 C 0 0 0 0 0 0 -0.1450 -1.0039 1.2836 N 0 0 0 0 0 0 0.9477 -1.4797 1.9305 C 0 0 0 0 0 0 0.6667 -2.2160 3.0093 N 0 0 0 0 0 0 2.5892 -1.1628 1.3825 S 0 0 0 0 0 0 3.3680 -0.8209 2.9316 C 0 0 0 0 0 0 4.2110 -1.7930 3.5047 C 0 0 0 0 0 0 4.8329 -1.5471 4.7440 C 0 0 0 0 0 0 4.6094 -0.3273 5.4116 C 0 0 0 0 0 0 3.7656 0.6462 4.8417 C 0 0 0 0 0 0 3.1422 0.4061 3.6008 C 0 0 0 0 0 0 2.3412 1.3462 3.0744 N 0 0 0 0 0 0 -0.1548 -0.2080 0.0587 C 0 0 0 0 0 0 0.1461 1.2583 0.3290 C 0 0 0 0 0 0 -0.7813 2.0613 1.0272 C 0 0 0 0 0 0 -0.4944 3.4166 1.2829 C 0 0 0 0 0 0 0.7170 3.9775 0.8381 C 0 0 0 0 0 0 1.6410 3.1840 0.1334 C 0 0 0 0 0 0 1.3565 1.8282 -0.1230 C 0 0 0 0 0 0 0.9945 5.2778 1.0895 F 0 0 0 0 0 0 -1.4315 -4.5461 5.0884 H 0 0 0 0 0 0 0.0272 -3.5627 5.1191 H 0 0 0 0 0 0 -1.3655 -3.0875 6.0808 H 0 0 0 0 0 0 -5.3889 -2.6376 2.6682 H 0 0 0 0 0 0 -5.2873 -1.1735 3.6429 H 0 0 0 0 0 0 -5.2508 -1.0729 1.8947 H 0 0 0 0 0 0 4.3737 -2.7308 2.9950 H 0 0 0 0 0 0 5.4762 -2.2958 5.1832 H 0 0 0 0 0 0 5.0823 -0.1383 6.3644 H 0 0 0 0 0 0 3.5998 1.5742 5.3688 H 0 0 0 0 0 0 2.0910 1.2667 2.0969 H 0 0 0 0 0 0 2.3842 2.2912 3.4249 H 0 0 0 0 0 0 -1.1092 -0.3023 -0.4555 H 0 0 0 0 0 0 0.5838 -0.6220 -0.6290 H 0 0 0 0 0 0 -1.7173 1.6451 1.3694 H 0 0 0 0 0 0 -1.2025 4.0305 1.8196 H 0 0 0 0 0 0 2.5687 3.6197 -0.2075 H 0 0 0 0 0 0 2.0771 1.2289 -0.6619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03850824 > -10.2144 > 8.5368e-05 > 1 > ZINC03850824-4298 $$$$ ZINC03850824 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.2780 -1.4416 5.9845 C 0 0 0 0 0 0 -1.5746 -1.3565 4.5488 N 0 0 0 0 0 0 -0.5925 -0.8973 3.6446 C 0 0 0 0 0 0 -0.8390 -0.8174 2.3243 C 0 0 0 0 0 0 -2.1676 -1.2440 1.7925 C 0 0 0 0 0 0 -2.3733 -1.2426 0.5806 O 0 0 0 0 0 0 -3.0708 -1.6330 2.7398 N 0 0 0 0 0 0 -2.8170 -1.7035 4.0912 C 0 0 0 0 0 0 -3.6759 -2.0751 4.8883 O 0 0 0 0 0 0 -4.4208 -2.0364 2.2970 C 0 0 0 0 0 0 0.2846 -0.3216 1.7028 N 0 0 0 0 0 0 1.2176 -0.1320 2.6618 C 0 0 0 0 0 0 2.8618 0.4759 2.4742 S 0 0 0 0 0 0 3.7554 -0.7757 3.3487 C 0 0 0 0 0 0 4.5273 -1.7021 2.6219 C 0 0 0 0 0 0 5.2068 -2.7343 3.2963 C 0 0 0 0 0 0 5.1096 -2.8428 4.6970 C 0 0 0 0 0 0 4.3394 -1.9177 5.4280 C 0 0 0 0 0 0 3.6646 -0.8763 4.7602 C 0 0 0 0 0 0 2.9311 0.0021 5.4711 N 0 0 0 0 0 0 0.4865 0.0013 0.2784 C 0 0 0 0 0 0 -0.1065 1.3614 -0.0478 C 0 0 0 0 0 0 -1.3061 1.4574 -0.7860 C 0 0 0 0 0 0 -1.8632 2.7188 -1.0745 C 0 0 0 0 0 0 -1.2219 3.8908 -0.6339 C 0 0 0 0 0 0 -0.0190 3.8019 0.0902 C 0 0 0 0 0 0 0.5397 2.5417 0.3810 C 0 0 0 0 0 0 -1.7606 5.1012 -0.9049 F 0 0 0 0 0 0 -1.4621 -2.4518 6.3566 H 0 0 0 0 0 0 -0.2453 -1.1922 6.2272 H 0 0 0 0 0 0 -1.9216 -0.7631 6.5483 H 0 0 0 0 0 0 -4.5832 -3.0976 2.4940 H 0 0 0 0 0 0 -5.1888 -1.4803 2.8382 H 0 0 0 0 0 0 -4.6202 -1.8758 1.2360 H 0 0 0 0 0 0 4.6055 -1.6239 1.5467 H 0 0 0 0 0 0 5.8063 -3.4422 2.7400 H 0 0 0 0 0 0 5.6354 -3.6348 5.2128 H 0 0 0 0 0 0 4.2876 -2.0200 6.5032 H 0 0 0 0 0 0 3.1146 0.9495 5.1462 H 0 0 0 0 0 0 3.1670 -0.0299 6.4593 H 0 0 0 0 0 0 0.0311 -0.7805 -0.3314 H 0 0 0 0 0 0 1.5516 -0.0075 0.0420 H 0 0 0 0 0 0 -1.8078 0.5695 -1.1439 H 0 0 0 0 0 0 -2.7810 2.7939 -1.6397 H 0 0 0 0 0 0 0.4740 4.7074 0.4134 H 0 0 0 0 0 0 1.4714 2.4963 0.9245 H 0 0 0 0 0 0 0.6887 -0.4710 3.8465 N 0 3 0 0 0 0 1.2345 -0.4119 4.7120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 47 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03850824 > -6.51162 > 6.90943e-05 > 1 > ZINC03850824-4299 $$$$ ZINC03850960 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.7279 3.9835 -0.7942 C 0 0 0 0 0 0 0.0106 2.9638 -0.1147 O 0 0 0 0 0 0 0.4219 1.6599 -0.2831 C 0 0 0 0 0 0 -0.2735 0.6724 0.4406 C 0 0 0 0 0 0 0.0804 -0.6860 0.3315 C 0 0 0 0 0 0 1.1426 -1.0852 -0.5043 C 0 0 0 0 0 0 1.8345 -0.1000 -1.2405 C 0 0 0 0 0 0 1.4836 1.2596 -1.1306 C 0 0 0 0 0 0 1.4689 -2.5185 -0.5970 C 0 0 0 0 0 0 2.6659 -3.1472 -0.5707 C 0 0 0 0 0 0 3.9895 -2.5786 -0.3217 C 0 0 0 0 0 0 4.2383 -1.3885 -0.1307 O 0 0 0 0 0 0 4.9529 -3.5272 -0.3184 N 0 0 0 0 0 0 4.5815 -4.8019 -0.6105 C 0 0 0 0 0 0 5.5319 -6.1624 -0.8084 S 0 0 0 0 0 0 2.8606 -4.8714 -0.7922 S 0 0 0 0 0 0 6.3694 -3.1392 -0.1344 C 0 0 0 0 0 0 6.7635 -3.1842 1.3460 C 0 0 0 0 0 0 6.0072 -3.7104 2.1621 O 0 0 0 0 0 0 7.9502 -2.6368 1.6454 N 0 0 0 0 0 0 8.6198 -2.5065 2.8879 C 0 0 0 0 0 0 8.1216 -2.9585 4.1334 C 0 0 0 0 0 0 8.8803 -2.7715 5.3053 C 0 0 0 0 0 0 10.1348 -2.1354 5.2429 C 0 0 0 0 0 0 10.6343 -1.6839 4.0064 C 0 0 0 0 0 0 9.8775 -1.8697 2.8325 C 0 0 0 0 0 0 10.3562 -1.4339 1.6270 O 0 0 0 0 0 0 1.7774 3.9986 -0.4968 H 0 0 0 0 0 0 0.6596 3.8650 -1.8763 H 0 0 0 0 0 0 0.3001 4.9536 -0.5415 H 0 0 0 0 0 0 -1.0861 0.9637 1.0897 H 0 0 0 0 0 0 -0.4675 -1.4216 0.9019 H 0 0 0 0 0 0 2.6443 -0.3797 -1.8976 H 0 0 0 0 0 0 2.0476 1.9752 -1.7081 H 0 0 0 0 0 0 0.6072 -3.1437 -0.7806 H 0 0 0 0 0 0 7.0557 -3.7669 -0.7022 H 0 0 0 0 0 0 6.5498 -2.1312 -0.5120 H 0 0 0 0 0 0 8.4830 -2.2362 0.8862 H 0 0 0 0 0 0 7.1644 -3.4492 4.2184 H 0 0 0 0 0 0 8.4952 -3.1184 6.2535 H 0 0 0 0 0 0 10.7131 -1.9941 6.1446 H 0 0 0 0 0 0 11.5978 -1.1976 3.9728 H 0 0 0 0 0 0 11.2015 -1.0171 1.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC03850960 > -36.6956 > 0.000138476 > 1 > ZINC03850960-4300 $$$$ ZINC03850963 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.5040 -4.0098 -1.1854 C 0 0 0 0 0 0 9.4625 -4.1311 -2.1429 O 0 0 0 0 0 0 8.3856 -3.2781 -2.0430 C 0 0 0 0 0 0 7.3623 -3.4271 -2.9980 C 0 0 0 0 0 0 6.2245 -2.5985 -2.9717 C 0 0 0 0 0 0 6.0848 -1.5984 -1.9880 C 0 0 0 0 0 0 7.1097 -1.4469 -1.0279 C 0 0 0 0 0 0 8.2494 -2.2744 -1.0536 C 0 0 0 0 0 0 4.8595 -0.7799 -1.9938 C 0 0 0 0 0 0 4.2048 -0.2371 -0.9441 C 0 0 0 0 0 0 3.0191 0.5927 -1.0940 C 0 0 0 0 0 0 2.5454 0.9431 -2.1765 O 0 0 0 0 0 0 2.4946 0.9531 0.0977 N 0 0 0 0 0 0 3.1720 0.5822 1.2171 C 0 0 0 0 0 0 2.8644 0.9676 2.8138 S 0 0 0 0 0 0 4.5262 -0.4040 0.7716 S 0 0 0 0 0 0 1.3118 1.8409 0.1445 C 0 0 0 0 0 0 0.0141 1.0278 0.2012 C 0 0 0 0 0 0 0.0656 -0.1948 0.3338 O 0 0 0 0 0 0 -1.1181 1.7396 0.1062 N 0 0 0 0 0 0 -2.4735 1.3253 0.1245 C 0 0 0 0 0 0 -2.9150 -0.0126 0.2617 C 0 0 0 0 0 0 -4.2934 -0.3026 0.2663 C 0 0 0 0 0 0 -5.2358 0.7352 0.1347 C 0 0 0 0 0 0 -4.8015 2.0674 -0.0017 C 0 0 0 0 0 0 -3.4232 2.3603 -0.0065 C 0 0 0 0 0 0 -2.9930 3.6525 -0.1380 O 0 0 0 0 0 0 10.1384 -4.1898 -0.1736 H 0 0 0 0 0 0 11.2731 -4.7532 -1.3946 H 0 0 0 0 0 0 10.9749 -3.0269 -1.2312 H 0 0 0 0 0 0 7.4521 -4.1893 -3.7581 H 0 0 0 0 0 0 5.4520 -2.7418 -3.7135 H 0 0 0 0 0 0 7.0502 -0.6795 -0.2726 H 0 0 0 0 0 0 9.0079 -2.1156 -0.3028 H 0 0 0 0 0 0 4.4764 -0.5596 -2.9819 H 0 0 0 0 0 0 1.2747 2.4881 -0.7335 H 0 0 0 0 0 0 1.3379 2.5299 0.9886 H 0 0 0 0 0 0 -1.0315 2.7405 -0.0015 H 0 0 0 0 0 0 -2.2211 -0.8324 0.3649 H 0 0 0 0 0 0 -4.6250 -1.3256 0.3713 H 0 0 0 0 0 0 -6.2921 0.5078 0.1388 H 0 0 0 0 0 0 -5.5349 2.8536 -0.1014 H 0 0 0 0 0 0 -3.7046 4.2690 -0.2219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC03850963 > -41.3537 > 0.000110148 > 1 > ZINC03850963-4301 $$$$ ZINC03850966 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0554 -1.8736 -1.4687 C 0 0 0 0 0 0 0.2880 -0.4336 -1.1484 C 0 0 0 0 0 0 -0.5032 0.2994 -0.2425 C 0 0 0 0 0 0 -0.1833 1.6389 0.0514 C 0 0 0 0 0 0 0.9260 2.2662 -0.5543 C 0 0 0 0 0 0 1.7138 1.5237 -1.4631 C 0 0 0 0 0 0 1.3962 0.1843 -1.7604 C 0 0 0 0 0 0 1.2253 3.6610 -0.1853 C 0 0 0 0 0 0 2.4290 4.2679 -0.0997 C 0 0 0 0 0 0 2.5843 5.6746 0.2371 C 0 0 0 0 0 0 1.6502 6.4620 0.4016 O 0 0 0 0 0 0 3.8822 6.0346 0.3401 N 0 0 0 0 0 0 4.8180 5.0943 0.0398 C 0 0 0 0 0 0 6.4794 5.2510 -0.0486 S 0 0 0 0 0 0 4.0328 3.5855 -0.2945 S 0 0 0 0 0 0 4.2333 7.4434 0.6254 C 0 0 0 0 0 0 4.3704 7.6795 2.1334 C 0 0 0 0 0 0 4.4235 6.7169 2.8982 O 0 0 0 0 0 0 4.4159 8.9651 2.5215 N 0 0 0 0 0 0 4.5511 9.5010 3.8311 C 0 0 0 0 0 0 4.1453 10.8383 4.0289 C 0 0 0 0 0 0 4.2688 11.4427 5.2944 C 0 0 0 0 0 0 4.8073 10.7185 6.3728 C 0 0 0 0 0 0 5.2274 9.3881 6.1843 C 0 0 0 0 0 0 5.1048 8.7825 4.9189 C 0 0 0 0 0 0 4.9214 11.3150 7.5925 O 0 0 0 0 0 0 -0.7381 -1.9175 -2.3175 H 0 0 0 0 0 0 0.8411 -2.4418 -1.7183 H 0 0 0 0 0 0 -0.5336 -2.3586 -0.6171 H 0 0 0 0 0 0 -1.3572 -0.1612 0.2328 H 0 0 0 0 0 0 -0.7960 2.1844 0.7547 H 0 0 0 0 0 0 2.5561 1.9752 -1.9629 H 0 0 0 0 0 0 2.0060 -0.3645 -2.4636 H 0 0 0 0 0 0 0.3495 4.2719 -0.0086 H 0 0 0 0 0 0 5.1541 7.7562 0.1336 H 0 0 0 0 0 0 3.4719 8.1191 0.2318 H 0 0 0 0 0 0 4.2795 9.6432 1.7897 H 0 0 0 0 0 0 3.7275 11.4139 3.2164 H 0 0 0 0 0 0 3.9495 12.4645 5.4394 H 0 0 0 0 0 0 5.6491 8.8196 6.9996 H 0 0 0 0 0 0 5.4504 7.7660 4.8052 H 0 0 0 0 0 0 5.2773 10.7488 8.2596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03850966 > -33.1828 > 7.22209e-05 > 1 > ZINC03850966-4302 $$$$ ZINC03851003 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.7481 -3.5441 -2.8971 C 0 0 0 0 0 0 9.6352 -4.1402 -2.0288 C 0 0 0 0 0 0 8.4028 -3.2574 -2.0017 C 0 0 0 0 0 0 7.3845 -3.4306 -2.9598 C 0 0 0 0 0 0 6.2428 -2.6068 -2.9347 C 0 0 0 0 0 0 6.1010 -1.5986 -1.9578 C 0 0 0 0 0 0 7.1278 -1.4302 -1.0012 C 0 0 0 0 0 0 8.2716 -2.2515 -1.0241 C 0 0 0 0 0 0 4.8712 -0.7871 -1.9670 C 0 0 0 0 0 0 4.2144 -0.2442 -0.9189 C 0 0 0 0 0 0 3.0246 0.5792 -1.0705 C 0 0 0 0 0 0 2.5475 0.9234 -2.1537 O 0 0 0 0 0 0 2.4998 0.9414 0.1205 N 0 0 0 0 0 0 3.1798 0.5770 1.2405 C 0 0 0 0 0 0 2.8709 0.9659 2.8363 S 0 0 0 0 0 0 4.5382 -0.4042 0.7970 S 0 0 0 0 0 0 1.3141 1.8253 0.1655 C 0 0 0 0 0 0 0.0189 1.0085 0.2261 C 0 0 0 0 0 0 0.0739 -0.2135 0.3621 O 0 0 0 0 0 0 -1.1155 1.7168 0.1304 N 0 0 0 0 0 0 -2.4697 1.2988 0.1518 C 0 0 0 0 0 0 -2.9072 -0.0400 0.2933 C 0 0 0 0 0 0 -4.2847 -0.3339 0.3007 C 0 0 0 0 0 0 -5.2303 0.7008 0.1677 C 0 0 0 0 0 0 -4.7999 2.0339 0.0269 C 0 0 0 0 0 0 -3.4225 2.3307 0.0193 C 0 0 0 0 0 0 -2.9962 3.6238 -0.1165 O 0 0 0 0 0 0 10.4165 -3.4175 -3.9280 H 0 0 0 0 0 0 11.0568 -2.5672 -2.5238 H 0 0 0 0 0 0 11.6255 -4.1909 -2.9055 H 0 0 0 0 0 0 9.9957 -4.2868 -1.0098 H 0 0 0 0 0 0 9.3620 -5.1288 -2.4003 H 0 0 0 0 0 0 7.4744 -4.1957 -3.7172 H 0 0 0 0 0 0 5.4678 -2.7582 -3.6723 H 0 0 0 0 0 0 7.0660 -0.6556 -0.2533 H 0 0 0 0 0 0 9.0506 -2.1024 -0.2905 H 0 0 0 0 0 0 4.4873 -0.5724 -2.9560 H 0 0 0 0 0 0 1.2741 2.4695 -0.7147 H 0 0 0 0 0 0 1.3387 2.5173 1.0071 H 0 0 0 0 0 0 -1.0317 2.7176 0.0198 H 0 0 0 0 0 0 -2.2109 -0.8575 0.3978 H 0 0 0 0 0 0 -4.6133 -1.3576 0.4091 H 0 0 0 0 0 0 -6.2860 0.4705 0.1740 H 0 0 0 0 0 0 -5.5357 2.8177 -0.0739 H 0 0 0 0 0 0 -3.7096 4.2380 -0.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03851003 > -43.5904 > 0.000133892 > 1 > ZINC03851003-4303 $$$$ ZINC03851303 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4057 3.4112 -0.9421 C 0 0 0 0 0 0 -0.2534 4.2028 -0.7609 C 0 0 0 0 0 0 0.9757 3.5999 -0.4254 C 0 0 0 0 0 0 1.0606 2.2028 -0.2696 C 0 0 0 0 0 0 -0.1016 1.4164 -0.4558 C 0 0 0 0 0 0 -1.3333 2.0127 -0.7894 C 0 0 0 0 0 0 0.0331 0.0895 -0.2970 N 0 0 0 0 0 0 -0.8271 -0.4415 -0.3742 H 0 0 0 0 0 0 1.1922 -0.6063 0.0341 C 0 0 0 0 0 0 1.3618 -1.8865 0.1682 N 0 0 0 0 0 0 0.1599 -2.9876 -0.1890 S 0 0 0 0 0 0 0.2888 -4.1364 0.7175 O 0 0 0 0 0 0 -1.1528 -2.3333 -0.3419 O 0 0 0 0 0 0 0.6747 -3.5554 -1.8052 C 0 0 0 0 0 0 -0.1932 -3.4527 -2.9114 C 0 0 0 0 0 0 0.2440 -3.8874 -4.1793 C 0 0 0 0 0 0 1.5425 -4.4160 -4.3318 C 0 0 0 0 0 0 2.4046 -4.5137 -3.2206 C 0 0 0 0 0 0 1.9704 -4.0856 -1.9533 C 0 0 0 0 0 0 3.9940 -5.1533 -3.4154 Cl 0 0 0 0 0 0 2.3489 0.3146 0.2185 C 0 0 0 0 0 0 2.2914 1.6079 0.0698 N 0 0 0 0 0 0 3.4951 -0.3903 0.5294 N 0 0 0 0 0 0 4.8425 0.0362 0.2179 C 0 0 0 0 0 0 5.8016 -1.1221 0.5052 C 0 0 2 0 0 0 5.8577 -1.3103 1.5788 H 0 0 0 0 0 0 7.2082 -0.9181 -0.0694 C 0 0 0 0 0 0 7.2553 -1.8786 -1.2424 C 0 0 0 0 0 0 6.3220 -2.9879 -0.7810 C 0 0 0 0 0 0 5.2695 -2.2779 -0.1466 O 0 0 0 0 0 0 -2.3458 3.8784 -1.1971 H 0 0 0 0 0 0 -0.3106 5.2753 -0.8772 H 0 0 0 0 0 0 1.8558 4.2103 -0.2848 H 0 0 0 0 0 0 -2.2213 1.4139 -0.9288 H 0 0 0 0 0 0 -1.1853 -3.0438 -2.7838 H 0 0 0 0 0 0 -0.4137 -3.8141 -5.0338 H 0 0 0 0 0 0 1.8813 -4.7474 -5.3032 H 0 0 0 0 0 0 2.6239 -4.1533 -1.0952 H 0 0 0 0 0 0 3.4112 -1.4016 0.5545 H 0 0 0 0 0 0 4.8901 0.3187 -0.8350 H 0 0 0 0 0 0 5.1041 0.9171 0.8058 H 0 0 0 0 0 0 7.4110 0.1129 -0.3616 H 0 0 0 0 0 0 7.9530 -1.2047 0.6742 H 0 0 0 0 0 0 6.8498 -1.4022 -2.1359 H 0 0 0 0 0 0 8.2611 -2.2335 -1.4688 H 0 0 0 0 0 0 5.9556 -3.6038 -1.6027 H 0 0 0 0 0 0 6.8152 -3.6367 -0.0553 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03851303 > 25_S_30_24_27_26 > -7.77466 > 0.000123211 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03851303-4304 $$$$ ZINC03851318 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8219 0.1400 0.8028 C 0 0 0 0 0 0 -1.2456 -1.2153 0.4488 C 0 0 0 0 0 0 -2.0829 -2.2362 -0.0424 C 0 0 0 0 0 0 -1.5442 -3.4939 -0.3752 C 0 0 0 0 0 0 -0.1629 -3.7446 -0.2309 C 0 0 0 0 0 0 0.6727 -2.7182 0.2717 C 0 0 0 0 0 0 0.1329 -1.4609 0.6045 C 0 0 0 0 0 0 0.3002 -5.0445 -0.5710 N 0 0 0 0 0 0 1.5478 -5.4581 -0.8655 C 0 0 0 0 0 0 2.5408 -4.7341 -0.8699 O 0 0 0 0 0 0 1.7146 -6.9410 -1.2024 C 0 0 0 0 0 0 1.0126 -7.2949 -2.4833 C 0 0 0 0 0 0 -0.1796 -7.7622 -2.5566 N 0 0 0 0 0 0 -0.5299 -7.9705 -3.8184 N 0 0 0 0 0 0 -1.4446 -8.3491 -4.0372 H 0 0 0 0 0 0 0.3676 -7.6811 -4.8425 C 0 0 0 0 0 0 0.2130 -7.8154 -6.1256 N 0 0 0 0 0 0 -0.9680 -8.2998 -6.6659 C 0 0 0 0 0 0 -1.9953 -8.6343 -6.0681 O 0 0 0 0 0 0 -0.8339 -8.3871 -7.9965 N 0 0 0 0 0 0 -1.7710 -8.8341 -8.9651 C 0 0 0 0 0 0 -1.2625 -9.3574 -10.1706 C 0 0 0 0 0 0 -2.1335 -9.8005 -11.1847 C 0 0 0 0 0 0 -3.5368 -9.7156 -11.0122 C 0 0 0 0 0 0 -4.0398 -9.1757 -9.8129 C 0 0 0 0 0 0 -3.1712 -8.7327 -8.7974 C 0 0 0 0 0 0 -4.4609 -10.1237 -11.9486 O 0 0 0 0 0 0 -3.9819 -10.6745 -13.1665 C 0 0 0 0 0 0 1.8520 -7.0610 -4.0279 S 0 0 0 0 0 0 -2.8608 0.0517 1.1217 H 0 0 0 0 0 0 -1.2596 0.6016 1.6150 H 0 0 0 0 0 0 -1.7825 0.8024 -0.0622 H 0 0 0 0 0 0 -3.1414 -2.0592 -0.1673 H 0 0 0 0 0 0 -2.2049 -4.2614 -0.7509 H 0 0 0 0 0 0 1.7313 -2.8725 0.4168 H 0 0 0 0 0 0 0.7863 -0.6873 0.9813 H 0 0 0 0 0 0 -0.4182 -5.7432 -0.6822 H 0 0 0 0 0 0 2.7771 -7.1719 -1.2859 H 0 0 0 0 0 0 1.3313 -7.5428 -0.3782 H 0 0 0 0 0 0 0.0871 -8.1595 -8.3378 H 0 0 0 0 0 0 -0.1960 -9.4313 -10.3245 H 0 0 0 0 0 0 -1.6980 -10.2008 -12.0867 H 0 0 0 0 0 0 -5.1076 -9.0961 -9.6735 H 0 0 0 0 0 0 -3.6013 -8.3063 -7.9044 H 0 0 0 0 0 0 -3.3940 -11.5767 -12.9920 H 0 0 0 0 0 0 -4.8291 -10.9501 -13.7943 H 0 0 0 0 0 0 -3.3816 -9.9524 -13.7216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03851318 > 4.27593 > 0.000103526 > 1 > ZINC03851318-4305 $$$$ ZINC03851327 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2112 1.7761 -0.7330 C 0 0 0 0 0 0 -1.0462 2.6841 -0.3965 C 0 0 0 0 0 0 0.1814 2.1346 0.0233 C 0 0 0 0 0 0 1.2637 2.9817 0.3247 C 0 0 0 0 0 0 1.1214 4.3778 0.2110 C 0 0 0 0 0 0 -0.1063 4.9417 -0.1973 C 0 0 0 0 0 0 -1.1873 4.0825 -0.5119 C 0 0 0 0 0 0 -0.1688 6.3574 -0.3094 N 0 0 0 0 0 0 -1.2446 7.1613 -0.3051 C 0 0 0 0 0 0 -2.4074 6.7754 -0.1715 O 0 0 0 0 0 0 -0.9499 8.6586 -0.4502 C 0 0 0 0 0 0 -2.1980 9.4365 -0.4399 N 0 0 0 0 0 0 -2.7590 9.8849 0.7006 C 0 0 0 0 0 0 -2.2583 9.6659 1.8029 O 0 0 0 0 0 0 -4.0104 10.6214 0.4537 C 0 0 0 0 0 0 -4.8736 11.1399 1.3611 C 0 0 0 0 0 0 -4.7541 11.0666 2.8082 C 0 0 0 0 0 0 -4.7261 12.0639 3.5226 O 0 0 0 0 0 0 -4.7487 9.8032 3.2712 N 0 0 0 0 0 0 -4.6063 9.3581 4.6109 C 0 0 0 0 0 0 -5.0737 10.0940 5.7264 C 0 0 0 0 0 0 -4.9215 9.5791 7.0287 C 0 0 0 0 0 0 -4.3115 8.3270 7.2265 C 0 0 0 0 0 0 -3.8556 7.5859 6.1212 C 0 0 0 0 0 0 -4.0065 8.0973 4.8175 C 0 0 0 0 0 0 -4.1674 7.8335 8.4783 F 0 0 0 0 0 0 -4.2355 10.7723 -1.2872 S 0 0 0 0 0 0 -2.7960 9.8491 -1.5553 C 0 0 0 0 0 0 -2.3868 9.6183 -2.6923 O 0 0 0 0 0 0 -3.1585 2.2495 -0.4724 H 0 0 0 0 0 0 -2.2199 1.5553 -1.8005 H 0 0 0 0 0 0 -2.1453 0.8347 -0.1869 H 0 0 0 0 0 0 0.2991 1.0639 0.1117 H 0 0 0 0 0 0 2.2053 2.5591 0.6436 H 0 0 0 0 0 0 1.9647 5.0095 0.4482 H 0 0 0 0 0 0 -2.1318 4.4794 -0.8531 H 0 0 0 0 0 0 0.7208 6.8272 -0.3478 H 0 0 0 0 0 0 -0.2911 8.9745 0.3605 H 0 0 0 0 0 0 -0.3906 8.8219 -1.3731 H 0 0 0 0 0 0 -5.7285 11.6823 0.9867 H 0 0 0 0 0 0 -4.6805 9.0825 2.5716 H 0 0 0 0 0 0 -5.5547 11.0532 5.6026 H 0 0 0 0 0 0 -5.2737 10.1435 7.8791 H 0 0 0 0 0 0 -3.3882 6.6252 6.2776 H 0 0 0 0 0 0 -3.6435 7.5181 3.9802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03851327 > -45.0227 > 5.14824e-05 > 1 > ZINC03851327-4306 $$$$ ZINC03851329 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5785 -4.7432 -6.0073 C 0 0 0 0 0 0 -0.4222 -4.8087 -4.4875 C 0 0 0 0 0 0 0.2477 -3.6291 -4.0659 O 0 0 0 0 0 0 0.6880 -3.5404 -2.7614 C 0 0 0 0 0 0 0.3628 -4.5007 -1.7704 C 0 0 0 0 0 0 0.8426 -4.3671 -0.4546 C 0 0 0 0 0 0 1.6467 -3.2683 -0.1085 C 0 0 0 0 0 0 1.9724 -2.3071 -1.0814 C 0 0 0 0 0 0 1.5143 -2.4361 -2.4091 C 0 0 0 0 0 0 1.8725 -1.4160 -3.3082 N 0 0 0 0 0 0 2.5338 -1.6619 -4.3980 C 0 0 0 0 0 0 2.8948 -2.9508 -4.7509 N 0 0 0 0 0 0 2.5553 -3.7115 -4.1787 H 0 0 0 0 0 0 3.5533 -3.2260 -5.9305 C 0 0 0 0 0 0 3.9243 -2.2889 -6.7486 N 0 0 0 0 0 0 3.5826 -0.9859 -6.3525 C 0 0 0 0 0 0 2.9363 -0.6376 -5.2789 N 0 0 0 0 0 0 3.9675 0.0200 -7.1878 N 0 0 0 0 0 0 3.7752 -4.6922 -6.2299 C 0 0 0 0 0 0 3.1394 -5.8479 -4.9737 S 0 0 0 0 0 0 2.6875 -7.2073 -6.0133 C 0 0 0 0 0 0 1.5156 -7.7598 -5.7477 N 0 0 0 0 0 0 1.1607 -8.7921 -6.5266 C 0 0 0 0 0 0 1.9824 -9.2527 -7.5647 C 0 0 0 0 0 0 3.1971 -8.5779 -7.7431 C 0 0 0 0 0 0 3.5496 -7.5483 -6.9604 N 0 0 0 0 0 0 4.1778 -8.9769 -8.8232 C 0 0 0 0 0 0 -1.1610 -3.8705 -6.3031 H 0 0 0 0 0 0 0.3940 -4.6789 -6.4958 H 0 0 0 0 0 0 -1.0834 -5.6321 -6.3849 H 0 0 0 0 0 0 -1.4014 -4.8772 -4.0117 H 0 0 0 0 0 0 0.1494 -5.6997 -4.2238 H 0 0 0 0 0 0 -0.2626 -5.3516 -1.9920 H 0 0 0 0 0 0 0.5857 -5.1049 0.2917 H 0 0 0 0 0 0 2.0087 -3.1567 0.9034 H 0 0 0 0 0 0 2.5822 -1.4584 -0.8053 H 0 0 0 0 0 0 3.7627 0.9846 -6.9904 H 0 0 0 0 0 0 4.4697 -0.1490 -8.0419 H 0 0 0 0 0 0 3.2887 -4.9071 -7.1821 H 0 0 0 0 0 0 4.8385 -4.8823 -6.3772 H 0 0 0 0 0 0 0.2074 -9.2563 -6.3213 H 0 0 0 0 0 0 1.6872 -10.0855 -8.1861 H 0 0 0 0 0 0 3.6651 -9.4506 -9.6601 H 0 0 0 0 0 0 4.7101 -8.1037 -9.2020 H 0 0 0 0 0 0 4.9103 -9.6777 -8.4232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03851329 > -204.625 > 8.02878e-05 > 1 > ZINC03851329-4307 $$$$ ZINC03851332 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.6710 12.0597 1.1221 C 0 0 0 0 0 0 3.2892 11.5190 0.9975 C 0 0 0 0 0 0 2.2071 12.3016 1.0563 N 0 0 0 0 0 0 1.0308 11.5799 0.9163 N 0 0 0 0 0 0 1.2540 10.2708 0.7543 C 0 0 0 0 0 0 2.9494 9.8096 0.7627 S 0 0 0 0 0 0 0.0022 9.0481 0.5473 S 0 0 0 0 0 0 -1.4761 10.1218 0.5443 C 0 0 0 0 0 0 -2.7964 9.4019 0.3534 C 0 0 0 0 0 0 -2.7198 8.0264 0.3068 N 0 0 0 0 0 0 -1.8184 7.5776 0.3943 H 0 0 0 0 0 0 -3.8452 7.2373 0.1227 C 0 0 0 0 0 0 -3.7502 5.9436 0.0690 N 0 0 0 0 0 0 -2.4883 5.3515 0.1909 C 0 0 0 0 0 0 -2.0702 4.8418 1.4377 C 0 0 0 0 0 0 -0.7855 4.2842 1.5826 C 0 0 0 0 0 0 0.0892 4.2256 0.4789 C 0 0 0 0 0 0 1.3804 3.6770 0.6211 C 0 0 0 0 0 0 2.2490 3.6192 -0.4864 C 0 0 0 0 0 0 1.8290 4.1074 -1.7390 C 0 0 0 0 0 0 0.5398 4.6552 -1.8870 C 0 0 0 0 0 0 -0.3328 4.7174 -0.7810 C 0 0 0 0 0 0 -1.6221 5.2695 -0.9221 C 0 0 0 0 0 0 -5.0736 7.9155 0.0005 N 0 0 0 0 0 0 -5.0516 9.2150 0.0618 C 0 0 0 0 0 0 -3.9244 10.0334 0.2383 N 0 0 0 0 0 0 -6.2490 9.8547 -0.0582 N 0 0 0 0 0 0 5.4037 11.2567 1.0440 H 0 0 0 0 0 0 4.8587 12.7855 0.3309 H 0 0 0 0 0 0 4.7912 12.5531 2.0866 H 0 0 0 0 0 0 -1.3710 10.8638 -0.2485 H 0 0 0 0 0 0 -1.5164 10.6725 1.4852 H 0 0 0 0 0 0 -2.7338 4.8835 2.2901 H 0 0 0 0 0 0 -0.4767 3.9023 2.5447 H 0 0 0 0 0 0 1.7094 3.2971 1.5773 H 0 0 0 0 0 0 3.2371 3.1968 -0.3753 H 0 0 0 0 0 0 2.4951 4.0594 -2.5884 H 0 0 0 0 0 0 0.2251 5.0250 -2.8521 H 0 0 0 0 0 0 -1.9472 5.6402 -1.8841 H 0 0 0 0 0 0 -7.1129 9.3561 -0.1876 H 0 0 0 0 0 0 -6.3315 10.8563 -0.0229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03851332 > -83.9074 > 0.000114014 > 1 > ZINC03851332-4308 $$$$ ZINC03851334 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.1571 -4.4713 -0.7427 C 0 0 0 0 0 0 2.8138 -3.9445 -0.2240 C 0 0 0 0 0 0 2.7182 -3.9955 1.3118 C 0 0 0 0 0 0 1.3595 -3.5784 1.8542 C 0 0 0 0 0 0 0.6953 -4.2833 2.7916 C 0 0 0 0 0 0 -0.6111 -3.8304 3.2565 C 0 0 0 0 0 0 -1.2744 -4.4165 4.1078 O 0 0 0 0 0 0 -1.0634 -2.6979 2.6813 N 0 0 0 0 0 0 -1.9812 -2.3694 2.9646 H 0 0 0 0 0 0 -0.4137 -1.9183 1.7125 C 0 0 0 0 0 0 -0.8872 -0.8167 1.2134 N 0 0 0 0 0 0 -2.1133 -0.1985 1.5371 C 0 0 0 0 0 0 -2.2655 0.9996 0.9941 N 0 0 0 0 0 0 -3.3929 1.6815 1.2338 C 0 0 0 0 0 0 -3.5721 2.9637 0.6806 C 0 0 0 0 0 0 -4.7438 3.7047 0.9301 C 0 0 0 0 0 0 -5.7528 3.1638 1.7474 C 0 0 0 0 0 0 -5.5907 1.8834 2.3065 C 0 0 0 0 0 0 -4.4164 1.1412 2.0409 C 0 0 0 0 0 0 -4.1795 -0.1468 2.5590 C 0 0 0 0 0 0 -3.0254 -0.7905 2.3065 N 0 0 0 0 0 0 -5.1313 -0.9062 3.3928 C 0 0 0 0 0 0 -4.7499 -1.3725 4.6705 C 0 0 0 0 0 0 -5.6485 -2.1050 5.4711 C 0 0 0 0 0 0 -6.9445 -2.3833 4.9982 C 0 0 0 0 0 0 -7.3361 -1.9336 3.7233 C 0 0 0 0 0 0 -6.4317 -1.2037 2.9266 C 0 0 0 0 0 0 -7.1846 4.0674 2.0654 Cl 0 0 0 0 0 0 0.8216 -2.4195 1.3136 N 0 0 0 0 0 0 1.3581 -1.9269 0.6147 H 0 0 0 0 0 0 4.9900 -3.8835 -0.3553 H 0 0 0 0 0 0 4.3153 -5.5098 -0.4497 H 0 0 0 0 0 0 4.1988 -4.4263 -1.8315 H 0 0 0 0 0 0 2.0063 -4.5357 -0.6592 H 0 0 0 0 0 0 2.6787 -2.9241 -0.5831 H 0 0 0 0 0 0 3.4845 -3.3635 1.7633 H 0 0 0 0 0 0 2.9299 -5.0128 1.6460 H 0 0 0 0 0 0 1.1133 -5.1882 3.2079 H 0 0 0 0 0 0 -2.7876 3.3699 0.0617 H 0 0 0 0 0 0 -4.8689 4.6880 0.5014 H 0 0 0 0 0 0 -6.3702 1.4903 2.9415 H 0 0 0 0 0 0 -3.7526 -1.1678 5.0325 H 0 0 0 0 0 0 -5.3397 -2.4577 6.4448 H 0 0 0 0 0 0 -7.6340 -2.9479 5.6096 H 0 0 0 0 0 0 -8.3274 -2.1538 3.3538 H 0 0 0 0 0 0 -6.7326 -0.8707 1.9438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC03851334 > -98.8971 > 0.000116974 > 1 > ZINC03851334-4309 $$$$ ZINC03851352 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6106 -1.5926 0.9430 C 0 0 0 0 0 0 -2.4998 -2.6855 1.9938 C 0 0 0 0 0 0 -3.6785 -3.2320 2.5445 C 0 0 0 0 0 0 -3.6064 -4.2397 3.5239 C 0 0 0 0 0 0 -2.3531 -4.7097 3.9554 C 0 0 0 0 0 0 -1.1724 -4.1713 3.4107 C 0 0 0 0 0 0 -1.2350 -3.1495 2.4333 C 0 0 0 0 0 0 -0.0745 -2.5933 1.8325 N 0 0 0 0 0 0 1.1658 -2.4591 2.3387 C 0 0 0 0 0 0 1.5195 -2.8863 3.4355 O 0 0 0 0 0 0 2.1901 -1.7390 1.4580 C 0 0 0 0 0 0 1.7414 -0.3440 1.1187 C 0 0 0 0 0 0 1.0640 -0.0293 0.0757 N 0 0 0 0 0 0 0.8000 1.2697 0.0564 N 0 0 0 0 0 0 0.2870 1.6745 -0.7188 H 0 0 0 0 0 0 1.2509 2.0825 1.0925 C 0 0 0 0 0 0 1.0937 3.3622 1.2530 N 0 0 0 0 0 0 0.3909 4.1262 0.3346 C 0 0 0 0 0 0 -0.2039 3.7406 -0.6765 O 0 0 0 0 0 0 0.4682 5.4158 0.6911 N 0 0 0 0 0 0 -0.0832 6.5575 0.0520 C 0 0 0 0 0 0 -1.2649 6.5191 -0.7239 C 0 0 0 0 0 0 -1.7706 7.6952 -1.3112 C 0 0 0 0 0 0 -1.1089 8.9337 -1.1252 C 0 0 0 0 0 0 0.0578 8.9662 -0.3377 C 0 0 0 0 0 0 0.5647 7.7925 0.2512 C 0 0 0 0 0 0 -1.5325 10.1294 -1.6621 O 0 0 0 0 0 0 -2.7046 10.1258 -2.4635 C 0 0 0 0 0 0 2.1363 0.9884 2.2199 S 0 0 0 0 0 0 -2.2090 -1.9370 -0.0102 H 0 0 0 0 0 0 -3.6483 -1.2991 0.7828 H 0 0 0 0 0 0 -2.0595 -0.7043 1.2547 H 0 0 0 0 0 0 -4.6473 -2.8805 2.2207 H 0 0 0 0 0 0 -4.5122 -4.6534 3.9431 H 0 0 0 0 0 0 -2.2938 -5.4862 4.7041 H 0 0 0 0 0 0 -0.2249 -4.5614 3.7520 H 0 0 0 0 0 0 -0.2301 -2.1286 0.9516 H 0 0 0 0 0 0 2.3498 -2.3195 0.5493 H 0 0 0 0 0 0 3.1485 -1.7052 1.9772 H 0 0 0 0 0 0 1.0579 5.5933 1.4896 H 0 0 0 0 0 0 -1.8082 5.5985 -0.8702 H 0 0 0 0 0 0 -2.6733 7.6191 -1.8967 H 0 0 0 0 0 0 0.5686 9.9052 -0.1838 H 0 0 0 0 0 0 1.4615 7.8496 0.8504 H 0 0 0 0 0 0 -2.5853 9.4895 -3.3415 H 0 0 0 0 0 0 -3.5755 9.7983 -1.8942 H 0 0 0 0 0 0 -2.9029 11.1382 -2.8151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03851352 > 1.93949 > 7.94754e-05 > 1 > ZINC03851352-4310 $$$$ ZINC03851361 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.5950 0.9974 -1.2555 C 0 0 0 0 0 0 -0.4874 2.1836 -0.3193 C 0 0 0 0 0 0 -0.2275 1.9831 1.0508 C 0 0 0 0 0 0 -0.1374 3.0879 1.9171 C 0 0 0 0 0 0 -0.3038 4.3933 1.4167 C 0 0 0 0 0 0 -0.5563 4.6095 0.0449 C 0 0 0 0 0 0 -0.6560 3.4915 -0.8192 C 0 0 0 0 0 0 -0.7286 5.9572 -0.3752 N 0 0 0 0 0 0 -0.7377 6.4795 -1.6171 C 0 0 0 0 0 0 -0.5411 5.8388 -2.6471 O 0 0 0 0 0 0 -0.9626 7.9892 -1.7219 C 0 0 0 0 0 0 -2.3418 8.3730 -1.2645 C 0 0 0 0 0 0 -2.6320 8.7783 -0.0827 N 0 0 0 0 0 0 -3.9283 9.0361 0.0245 N 0 0 0 0 0 0 -4.3095 9.3710 0.9019 H 0 0 0 0 0 0 -4.7632 8.8536 -1.0743 C 0 0 0 0 0 0 -6.0439 9.0512 -1.1683 N 0 0 0 0 0 0 -6.7902 9.4993 -0.0901 C 0 0 0 0 0 0 -6.4024 9.7174 1.0613 O 0 0 0 0 0 0 -8.0532 9.6966 -0.4886 N 0 0 0 0 0 0 -9.1785 10.1730 0.2360 C 0 0 0 0 0 0 -9.2850 10.1494 1.6483 C 0 0 0 0 0 0 -10.4496 10.6306 2.2790 C 0 0 0 0 0 0 -11.5177 11.1292 1.5087 C 0 0 0 0 0 0 -11.4224 11.1398 0.1040 C 0 0 0 0 0 0 -10.2602 10.6596 -0.5282 C 0 0 0 0 0 0 -10.1811 10.6658 -1.8812 F 0 0 0 0 0 0 -3.6956 8.2706 -2.4054 S 0 0 0 0 0 0 -1.6370 0.6952 -1.3614 H 0 0 0 0 0 0 -0.2083 1.2488 -2.2438 H 0 0 0 0 0 0 -0.0260 0.1469 -0.8791 H 0 0 0 0 0 0 -0.1001 0.9838 1.4423 H 0 0 0 0 0 0 0.0592 2.9332 2.9679 H 0 0 0 0 0 0 -0.2309 5.2267 2.0998 H 0 0 0 0 0 0 -0.8699 3.6129 -1.8703 H 0 0 0 0 0 0 -0.8579 6.6253 0.3686 H 0 0 0 0 0 0 -0.2065 8.5078 -1.1323 H 0 0 0 0 0 0 -0.8156 8.3020 -2.7562 H 0 0 0 0 0 0 -8.2157 9.5620 -1.4766 H 0 0 0 0 0 0 -8.4948 9.7564 2.2683 H 0 0 0 0 0 0 -10.5240 10.6114 3.3569 H 0 0 0 0 0 0 -12.4109 11.4968 1.9931 H 0 0 0 0 0 0 -12.2393 11.5134 -0.4950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03851361 > 5.84579 > 0.000107642 > 1 > ZINC03851361-4311 $$$$ ZINC03851538 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2835 -0.4218 0.2932 C 0 0 0 0 0 0 -0.7428 0.9606 0.6321 C 0 0 0 0 0 0 0.1568 1.0659 1.4606 O 0 0 0 0 0 0 -1.3248 1.9898 -0.0070 N 0 0 0 0 0 0 -1.0361 3.3788 0.0853 C 0 0 0 0 0 0 0.2083 3.8921 0.5203 C 0 0 0 0 0 0 0.4324 5.2815 0.5620 C 0 0 0 0 0 0 -0.5790 6.1839 0.1573 C 0 0 0 0 0 0 -1.8196 5.6699 -0.2734 C 0 0 0 0 0 0 -2.0423 4.2805 -0.3190 C 0 0 0 0 0 0 -0.4331 7.5973 0.1976 N 0 0 0 0 0 0 0.6919 8.3326 0.1795 C 0 0 0 0 0 0 1.8253 7.8663 0.0908 O 0 0 0 0 0 0 0.4859 9.8487 0.2528 C 0 0 0 0 0 0 1.7901 10.6566 0.1151 C 0 0 0 0 0 0 1.5510 12.1705 0.1808 C 0 0 0 0 0 0 3.1039 13.0959 0.0142 S 0 0 0 0 0 0 2.4829 14.7364 0.1331 C 0 0 0 0 0 0 3.3319 15.7718 0.0762 N 0 0 0 0 0 0 4.3261 15.6667 -0.0319 H 0 0 0 0 0 0 2.5801 16.9256 0.1930 C 0 0 0 0 0 0 2.8826 18.2988 0.2051 C 0 0 0 0 0 0 1.8301 19.2256 0.3465 C 0 0 0 0 0 0 0.4988 18.7741 0.4730 C 0 0 0 0 0 0 0.2076 17.3925 0.4593 C 0 0 0 0 0 0 1.2435 16.4458 0.3191 C 0 0 0 0 0 0 1.1993 15.0628 0.2791 N 0 0 0 0 0 0 -0.7270 -1.1883 0.8337 H 0 0 0 0 0 0 -2.3330 -0.5029 0.5753 H 0 0 0 0 0 0 -1.1855 -0.6218 -0.7737 H 0 0 0 0 0 0 -2.1012 1.7447 -0.5989 H 0 0 0 0 0 0 1.0125 3.2382 0.8234 H 0 0 0 0 0 0 1.3911 5.6317 0.9150 H 0 0 0 0 0 0 -2.6112 6.3364 -0.5824 H 0 0 0 0 0 0 -2.9997 3.9156 -0.6604 H 0 0 0 0 0 0 -1.2908 8.1240 0.1931 H 0 0 0 0 0 0 -0.2082 10.1430 -0.5350 H 0 0 0 0 0 0 0.0091 10.0842 1.2048 H 0 0 0 0 0 0 2.4863 10.3658 0.9037 H 0 0 0 0 0 0 2.2778 10.4072 -0.8287 H 0 0 0 0 0 0 0.8713 12.4809 -0.6139 H 0 0 0 0 0 0 1.0831 12.4389 1.1289 H 0 0 0 0 0 0 3.9015 18.6422 0.1084 H 0 0 0 0 0 0 2.0413 20.2869 0.3585 H 0 0 0 0 0 0 -0.3037 19.4911 0.5813 H 0 0 0 0 0 0 -0.8088 17.0443 0.5560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC03851538 > -30.1699 > 7.87407e-05 > 1 > ZINC03851538-4312 $$$$ ZINC03851538 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9486 -0.5710 0.2123 C 0 0 0 0 0 0 -0.3625 0.8338 0.1791 C 0 0 0 0 0 0 0.8534 0.9737 0.0882 O 0 0 0 0 0 0 -1.2516 1.8407 0.2393 N 0 0 0 0 0 0 -1.0243 3.2451 0.2318 C 0 0 0 0 0 0 0.2222 3.8426 0.5332 C 0 0 0 0 0 0 0.3668 5.2428 0.5191 C 0 0 0 0 0 0 -0.7322 6.0757 0.2027 C 0 0 0 0 0 0 -1.9802 5.4790 -0.0731 C 0 0 0 0 0 0 -2.1244 4.0783 -0.0591 C 0 0 0 0 0 0 -0.6678 7.4971 0.1858 N 0 0 0 0 0 0 0.4092 8.2942 0.0739 C 0 0 0 0 0 0 1.5617 7.8937 -0.0636 O 0 0 0 0 0 0 0.1336 9.8026 0.1034 C 0 0 0 0 0 0 1.4236 10.6438 0.1938 C 0 0 0 0 0 0 1.1739 12.1565 0.2219 C 0 0 0 0 0 0 2.7447 13.0599 0.3344 S 0 0 0 0 0 0 2.3977 14.7829 0.3149 C 0 0 0 0 0 0 3.3401 15.7571 0.3843 N 0 0 0 0 0 0 4.3314 15.5627 0.4535 H 0 0 0 0 0 0 2.7206 17.0034 0.3431 C 0 0 0 0 0 0 3.2398 18.2943 0.3829 C 0 0 0 0 0 0 2.3070 19.3524 0.3187 C 0 0 0 0 0 0 0.9210 19.1073 0.2193 C 0 0 0 0 0 0 0.4052 17.7932 0.1797 C 0 0 0 0 0 0 1.3336 16.7576 0.2437 C 0 0 0 0 0 0 -0.1509 -1.3143 0.1873 H 0 0 0 0 0 0 -1.5261 -0.7258 1.1236 H 0 0 0 0 0 0 -1.5937 -0.7384 -0.6500 H 0 0 0 0 0 0 -2.2169 1.5548 0.2468 H 0 0 0 0 0 0 1.0871 3.2485 0.7878 H 0 0 0 0 0 0 1.3359 5.6506 0.7642 H 0 0 0 0 0 0 -2.8410 6.0875 -0.3072 H 0 0 0 0 0 0 -3.0903 3.6498 -0.2827 H 0 0 0 0 0 0 -1.5577 7.9655 0.2163 H 0 0 0 0 0 0 -0.4196 10.0647 -0.7989 H 0 0 0 0 0 0 -0.5108 10.0220 0.9553 H 0 0 0 0 0 0 1.9810 10.3510 1.0857 H 0 0 0 0 0 0 2.0699 10.4048 -0.6534 H 0 0 0 0 0 0 0.6481 12.4642 -0.6826 H 0 0 0 0 0 0 0.5488 12.4183 1.0764 H 0 0 0 0 0 0 4.2994 18.5016 0.4587 H 0 0 0 0 0 0 2.6601 20.3771 0.3460 H 0 0 0 0 0 0 0.2406 19.9501 0.1725 H 0 0 0 0 0 0 -0.6613 17.6279 0.1031 H 0 0 0 0 0 0 1.1754 15.3725 0.2292 N 0 3 0 0 0 0 0.3055 14.8629 0.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03851538 > 6.69542 > 5.61149e-05 > 1 > ZINC03851538-4313 $$$$ ZINC03851623 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 10.7222 1.2453 4.4230 C 0 0 0 0 0 0 10.9809 -0.1799 3.3330 S 0 0 0 0 0 0 10.4187 0.5184 1.7585 C 0 0 0 0 0 0 10.5837 -0.4935 0.6146 C 0 0 0 0 0 0 10.0571 0.0106 -0.7405 C 0 0 1 0 0 0 10.5158 0.9783 -0.9543 H 0 0 0 0 0 0 10.4502 -0.9141 -1.8611 C 0 0 0 0 0 0 9.6971 -1.9780 -2.2023 N 0 0 0 0 0 0 8.7945 -2.1818 -1.8120 H 0 0 0 0 0 0 10.3594 -2.6330 -3.2232 C 0 0 0 0 0 0 10.0815 -3.7705 -4.0012 C 0 0 0 0 0 0 11.0143 -4.1703 -4.9796 C 0 0 0 0 0 0 12.2050 -3.4355 -5.1666 C 0 0 0 0 0 0 12.4725 -2.2950 -4.3783 C 0 0 0 0 0 0 11.5533 -1.8735 -3.3961 C 0 0 0 0 0 0 11.6045 -0.8077 -2.5146 N 0 0 0 0 0 0 8.6079 0.2210 -0.6936 N 0 0 0 0 0 0 7.8069 0.5696 -1.7085 C 0 0 0 0 0 0 8.2134 0.8728 -2.8253 O 0 0 0 0 0 0 6.3482 0.6543 -1.3637 C 0 0 0 0 0 0 5.5267 1.5925 -2.0209 C 0 0 0 0 0 0 4.1544 1.6819 -1.7177 C 0 0 0 0 0 0 3.5674 0.8312 -0.7499 C 0 0 0 0 0 0 4.3932 -0.1287 -0.1136 C 0 0 0 0 0 0 5.7653 -0.2183 -0.4174 C 0 0 0 0 0 0 2.1647 0.9371 -0.4665 N 0 0 0 0 0 0 1.2369 1.5760 -1.3971 C 0 0 0 0 0 0 -0.1686 1.2527 -0.8801 C 0 0 0 0 0 0 0.0348 0.8481 0.5779 C 0 0 0 0 0 0 1.5259 0.5729 0.6647 C 0 0 0 0 0 0 2.0244 0.0899 1.6802 O 0 0 0 0 0 0 11.3194 2.0951 4.0917 H 0 0 0 0 0 0 9.6721 1.5378 4.4315 H 0 0 0 0 0 0 11.0174 0.9955 5.4424 H 0 0 0 0 0 0 10.9913 1.4218 1.5444 H 0 0 0 0 0 0 9.3762 0.8172 1.8692 H 0 0 0 0 0 0 10.1010 -1.4373 0.8708 H 0 0 0 0 0 0 11.6462 -0.7218 0.5111 H 0 0 0 0 0 0 9.1701 -4.3294 -3.8562 H 0 0 0 0 0 0 10.8187 -5.0416 -5.5904 H 0 0 0 0 0 0 12.9167 -3.7465 -5.9190 H 0 0 0 0 0 0 13.3794 -1.7282 -4.5168 H 0 0 0 0 0 0 8.1546 0.0685 0.1909 H 0 0 0 0 0 0 5.9547 2.2519 -2.7639 H 0 0 0 0 0 0 3.5684 2.4230 -2.2402 H 0 0 0 0 0 0 3.9879 -0.8236 0.6074 H 0 0 0 0 0 0 6.3549 -0.9744 0.0794 H 0 0 0 0 0 0 1.3797 1.2159 -2.4171 H 0 0 0 0 0 0 1.4043 2.6542 -1.3868 H 0 0 0 0 0 0 -0.5916 0.4169 -1.4396 H 0 0 0 0 0 0 -0.8483 2.0992 -0.9849 H 0 0 0 0 0 0 -0.2158 1.6607 1.2600 H 0 0 0 0 0 0 -0.5464 -0.0326 0.8522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 M END > ZINC03851623 > 5_S_17_7_4_6 > -11.5072 > 8.84286e-05 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC03851623-4314 $$$$ ZINC03851623 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.8532 2.8447 3.5599 C 0 0 0 0 0 0 11.2168 1.2210 2.8366 S 0 0 0 0 0 0 10.4222 1.3945 1.2211 C 0 0 0 0 0 0 10.6355 0.1191 0.3907 C 0 0 0 0 0 0 10.0180 0.1648 -1.0227 C 0 0 1 0 0 0 10.4204 1.0465 -1.5267 H 0 0 0 0 0 0 10.4325 -1.0289 -1.8582 C 0 0 0 0 0 0 10.0700 -1.2682 -3.1470 N 0 0 0 0 0 0 9.4061 -0.6554 -3.6299 H 0 0 0 0 0 0 10.6327 -2.4553 -3.5986 C 0 0 0 0 0 0 10.5481 -3.1129 -4.8210 C 0 0 0 0 0 0 11.2613 -4.3262 -4.9348 C 0 0 0 0 0 0 12.0168 -4.8390 -3.8587 C 0 0 0 0 0 0 12.0909 -4.1621 -2.6211 C 0 0 0 0 0 0 11.3832 -2.9678 -2.5219 C 0 0 0 0 0 0 8.5693 0.3670 -0.9356 N 0 0 0 0 0 0 7.6973 0.4776 -1.9462 C 0 0 0 0 0 0 8.0421 0.4708 -3.1283 O 0 0 0 0 0 0 6.2539 0.5162 -1.5474 C 0 0 0 0 0 0 5.8319 1.1994 -0.3844 C 0 0 0 0 0 0 4.4695 1.2212 -0.0255 C 0 0 0 0 0 0 3.4995 0.5604 -0.8169 C 0 0 0 0 0 0 3.9283 -0.0945 -1.9974 C 0 0 0 0 0 0 5.2882 -0.1120 -2.3594 C 0 0 0 0 0 0 2.1182 0.5960 -0.4333 N 0 0 0 0 0 0 1.5828 1.6381 0.4389 C 0 0 0 0 0 0 0.0586 1.4879 0.3829 C 0 0 0 0 0 0 -0.1779 0.0724 -0.1402 C 0 0 0 0 0 0 1.1704 -0.3206 -0.7176 C 0 0 0 0 0 0 1.3190 -1.3709 -1.3399 O 0 0 0 0 0 0 11.2868 3.6427 2.9565 H 0 0 0 0 0 0 9.7772 3.0050 3.6307 H 0 0 0 0 0 0 11.2742 2.9100 4.5639 H 0 0 0 0 0 0 10.8449 2.2611 0.7101 H 0 0 0 0 0 0 9.3618 1.5958 1.3770 H 0 0 0 0 0 0 10.2464 -0.7391 0.9415 H 0 0 0 0 0 0 11.7132 -0.0307 0.3066 H 0 0 0 0 0 0 9.9711 -2.7297 -5.6522 H 0 0 0 0 0 0 11.2288 -4.8779 -5.8672 H 0 0 0 0 0 0 12.5488 -5.7743 -3.9885 H 0 0 0 0 0 0 12.6723 -4.5723 -1.8066 H 0 0 0 0 0 0 8.1504 0.3342 -0.0181 H 0 0 0 0 0 0 6.5401 1.7249 0.2392 H 0 0 0 0 0 0 4.1832 1.7484 0.8727 H 0 0 0 0 0 0 3.2206 -0.5845 -2.6512 H 0 0 0 0 0 0 5.5842 -0.6164 -3.2685 H 0 0 0 0 0 0 1.8986 2.6320 0.1184 H 0 0 0 0 0 0 1.9396 1.4748 1.4569 H 0 0 0 0 0 0 -0.3658 2.2135 -0.3129 H 0 0 0 0 0 0 -0.4059 1.6530 1.3558 H 0 0 0 0 0 0 -0.4350 -0.6169 0.6643 H 0 0 0 0 0 0 -0.9599 0.0327 -0.8990 H 0 0 0 0 0 0 11.2320 -2.0663 -1.4693 N 0 3 0 0 0 0 11.6427 -2.1502 -0.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03851623 > 5_S_16_7_4_6 > 17.904 > 9.86957e-05 > 1 > 5_S_16_7_4_6 > 5_S_16_7_4_6 > ZINC03851623-4315 $$$$ ZINC03851659 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4808 5.8143 -0.6248 C 0 0 0 0 0 0 1.7506 4.3282 -0.8166 C 0 0 0 0 0 0 2.2003 3.9332 -1.8889 O 0 0 0 0 0 0 1.4513 3.5385 0.2290 N 0 0 0 0 0 0 1.5912 2.1295 0.3564 C 0 0 0 0 0 0 0.8369 1.4903 1.3625 C 0 0 0 0 0 0 0.9362 0.0989 1.5562 C 0 0 0 0 0 0 1.7908 -0.6795 0.7474 C 0 0 0 0 0 0 2.5715 -0.0362 -0.2409 C 0 0 0 0 0 0 2.4723 1.3552 -0.4357 C 0 0 0 0 0 0 1.8893 -2.1601 0.9774 C 0 0 0 0 0 0 1.6929 -2.6432 2.0874 O 0 0 0 0 0 0 2.1267 -2.8891 -0.1207 N 0 0 0 0 0 0 2.3228 -4.3393 -0.1953 C 0 0 1 0 0 0 1.3749 -4.8066 0.0798 H 0 0 0 0 0 0 2.6866 -4.7729 -1.6260 C 0 0 0 0 0 0 1.5704 -4.5238 -2.6516 C 0 0 0 0 0 0 2.1062 -4.9783 -4.3215 S 0 0 0 0 0 0 0.5853 -4.6378 -5.2473 C 0 0 0 0 0 0 3.3468 -4.8146 0.8001 C 0 0 0 0 0 0 4.4526 -4.0972 1.0793 N 0 0 0 0 0 0 4.6347 -3.1751 0.7257 H 0 0 0 0 0 0 5.1938 -4.8313 1.9859 C 0 0 0 0 0 0 6.4079 -4.6172 2.6614 C 0 0 0 0 0 0 6.8860 -5.6153 3.5346 C 0 0 0 0 0 0 6.1520 -6.8067 3.7198 C 0 0 0 0 0 0 4.9340 -7.0098 3.0349 C 0 0 0 0 0 0 4.4338 -6.0248 2.1592 C 0 0 0 0 0 0 3.2849 -6.0070 1.3875 N 0 0 0 0 0 0 2.0427 6.2004 0.2255 H 0 0 0 0 0 0 1.7836 6.3717 -1.5119 H 0 0 0 0 0 0 0.4185 5.9928 -0.4589 H 0 0 0 0 0 0 1.0230 4.0046 1.0122 H 0 0 0 0 0 0 0.1694 2.0580 1.9945 H 0 0 0 0 0 0 0.3514 -0.3771 2.3316 H 0 0 0 0 0 0 3.2642 -0.5934 -0.8537 H 0 0 0 0 0 0 3.0926 1.8115 -1.1931 H 0 0 0 0 0 0 2.1986 -2.3763 -0.9825 H 0 0 0 0 0 0 3.6066 -4.2784 -1.9396 H 0 0 0 0 0 0 2.9112 -5.8411 -1.6186 H 0 0 0 0 0 0 0.6854 -5.1057 -2.3903 H 0 0 0 0 0 0 1.2743 -3.4747 -2.6605 H 0 0 0 0 0 0 0.3053 -3.5882 -5.1551 H 0 0 0 0 0 0 0.7319 -4.8626 -6.3040 H 0 0 0 0 0 0 -0.2353 -5.2526 -4.8767 H 0 0 0 0 0 0 6.9663 -3.7053 2.5182 H 0 0 0 0 0 0 7.8173 -5.4695 4.0657 H 0 0 0 0 0 0 6.5233 -7.5687 4.3912 H 0 0 0 0 0 0 4.3675 -7.9170 3.1726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03851659 > 14_S_13_20_16_15 > -43.8396 > 7.72452e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03851659-4316 $$$$ ZINC03851659 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1798 5.8871 -0.6991 C 0 0 0 0 0 0 2.5561 4.5030 -0.1890 C 0 0 0 0 0 0 3.6388 4.3372 0.3665 O 0 0 0 0 0 0 1.6587 3.5270 -0.4100 N 0 0 0 0 0 0 1.7437 2.1587 -0.0369 C 0 0 0 0 0 0 1.0396 1.2149 -0.8140 C 0 0 0 0 0 0 1.0824 -0.1556 -0.4879 C 0 0 0 0 0 0 1.8277 -0.6013 0.6285 C 0 0 0 0 0 0 2.4959 0.3479 1.4300 C 0 0 0 0 0 0 2.4582 1.7159 1.1007 C 0 0 0 0 0 0 1.8917 -2.0534 0.9917 C 0 0 0 0 0 0 1.9534 -2.4252 2.1638 O 0 0 0 0 0 0 1.9606 -2.9021 -0.0423 N 0 0 0 0 0 0 2.1781 -4.3506 0.0049 C 0 0 1 0 0 0 1.3253 -4.7712 0.5426 H 0 0 0 0 0 0 2.1602 -4.9389 -1.4214 C 0 0 0 0 0 0 0.8431 -4.7235 -2.1833 C 0 0 0 0 0 0 0.9461 -5.4804 -3.8228 S 0 0 0 0 0 0 -0.7166 -5.1258 -4.4561 C 0 0 0 0 0 0 3.4144 -4.7709 0.7729 C 0 0 0 0 0 0 3.7102 -4.4372 2.0579 N 0 0 0 0 0 0 3.1138 -3.7932 2.5859 H 0 0 0 0 0 0 4.9238 -4.9956 2.4387 C 0 0 0 0 0 0 5.6376 -4.9327 3.6307 C 0 0 0 0 0 0 6.8632 -5.6326 3.6692 C 0 0 0 0 0 0 7.3334 -6.3546 2.5513 C 0 0 0 0 0 0 6.5995 -6.4068 1.3455 C 0 0 0 0 0 0 5.3936 -5.7124 1.3205 C 0 0 0 0 0 0 1.2408 6.2190 -0.2561 H 0 0 0 0 0 0 2.9520 6.6106 -0.4347 H 0 0 0 0 0 0 2.0782 5.8827 -1.7841 H 0 0 0 0 0 0 0.8557 3.7913 -0.9579 H 0 0 0 0 0 0 0.4669 1.5359 -1.6725 H 0 0 0 0 0 0 0.5260 -0.8516 -1.0982 H 0 0 0 0 0 0 3.0476 0.0330 2.3045 H 0 0 0 0 0 0 2.9798 2.4162 1.7379 H 0 0 0 0 0 0 1.9499 -2.4643 -0.9514 H 0 0 0 0 0 0 2.9862 -4.5294 -2.0057 H 0 0 0 0 0 0 2.3249 -6.0164 -1.3670 H 0 0 0 0 0 0 0.0077 -5.1681 -1.6402 H 0 0 0 0 0 0 0.6223 -3.6626 -2.3055 H 0 0 0 0 0 0 -0.8953 -4.0510 -4.4950 H 0 0 0 0 0 0 -0.8262 -5.5260 -5.4647 H 0 0 0 0 0 0 -1.4773 -5.5841 -3.8237 H 0 0 0 0 0 0 5.2875 -4.3814 4.4934 H 0 0 0 0 0 0 7.4580 -5.6160 4.5751 H 0 0 0 0 0 0 8.2801 -6.8774 2.6235 H 0 0 0 0 0 0 6.9777 -6.9626 0.4982 H 0 0 0 0 0 0 4.4417 -5.5468 0.3155 N 0 3 0 0 0 0 4.4870 -5.9336 -0.6192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 49 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03851659 > 14_S_13_20_16_15 > -13.7671 > 5.582e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03851659-4317 $$$$ ZINC03851662 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.6320 -1.7920 0.5055 C 0 0 0 0 0 0 4.1800 -1.5169 0.1393 C 0 0 0 0 0 0 3.5948 -2.2919 -0.6117 O 0 0 0 0 0 0 3.6440 -0.4048 0.6713 N 0 0 0 0 0 0 2.3295 0.1186 0.5283 C 0 0 0 0 0 0 1.2179 -0.6512 0.1097 C 0 0 0 0 0 0 -0.0583 -0.0634 0.0116 C 0 0 0 0 0 0 -0.2493 1.2989 0.3245 C 0 0 0 0 0 0 0.8560 2.0613 0.7677 C 0 0 0 0 0 0 2.1325 1.4740 0.8674 C 0 0 0 0 0 0 -1.6204 1.9027 0.2243 C 0 0 0 0 0 0 -2.6356 1.2268 0.3806 O 0 0 0 0 0 0 -1.6575 3.1941 -0.1037 N 0 0 0 0 0 0 -2.8386 4.0367 -0.1369 C 0 0 2 0 0 0 -3.6209 3.6161 0.4987 H 0 0 0 0 0 0 -3.3728 4.2277 -1.5689 C 0 0 0 0 0 0 -3.8813 2.9338 -2.2212 C 0 0 0 0 0 0 -4.6616 3.2685 -3.8226 S 0 0 0 0 0 0 -5.0769 1.5756 -4.3200 C 0 0 0 0 0 0 -2.3821 5.3319 0.4616 C 0 0 0 0 0 0 -3.2086 6.0920 1.1988 N 0 0 0 0 0 0 -4.1661 5.8629 1.4108 H 0 0 0 0 0 0 -2.4935 7.2111 1.5851 C 0 0 0 0 0 0 -2.7957 8.3494 2.3522 C 0 0 0 0 0 0 -1.7951 9.3225 2.5494 C 0 0 0 0 0 0 -0.5143 9.1488 1.9821 C 0 0 0 0 0 0 -0.2224 8.0008 1.2137 C 0 0 0 0 0 0 -1.2065 7.0141 1.0030 C 0 0 0 0 0 0 -1.1494 5.8233 0.2984 N 0 0 0 0 0 0 5.7458 -1.8805 1.5858 H 0 0 0 0 0 0 5.9660 -2.7260 0.0522 H 0 0 0 0 0 0 6.2768 -0.9909 0.1446 H 0 0 0 0 0 0 4.2776 0.1593 1.2130 H 0 0 0 0 0 0 1.3159 -1.6990 -0.1328 H 0 0 0 0 0 0 -0.8980 -0.6657 -0.3064 H 0 0 0 0 0 0 0.7351 3.0997 1.0426 H 0 0 0 0 0 0 2.9601 2.0803 1.2055 H 0 0 0 0 0 0 -0.7911 3.7095 -0.1875 H 0 0 0 0 0 0 -4.1881 4.9515 -1.5417 H 0 0 0 0 0 0 -2.5982 4.6722 -2.1956 H 0 0 0 0 0 0 -3.0584 2.2345 -2.3723 H 0 0 0 0 0 0 -4.6052 2.4398 -1.5717 H 0 0 0 0 0 0 -4.1757 0.9667 -4.3955 H 0 0 0 0 0 0 -5.7478 1.1161 -3.5938 H 0 0 0 0 0 0 -5.5714 1.5800 -5.2915 H 0 0 0 0 0 0 -3.7757 8.4817 2.7845 H 0 0 0 0 0 0 -2.0077 10.2067 3.1359 H 0 0 0 0 0 0 0.2480 9.9004 2.1361 H 0 0 0 0 0 0 0.7543 7.8660 0.7767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03851662 > 14_R_13_20_16_15 > -46.0816 > 7.55546e-05 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC03851662-4318 $$$$ ZINC03851662 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.8819 -2.8700 0.3293 C 0 0 0 0 0 0 3.5680 -2.1835 0.6756 C 0 0 0 0 0 0 2.6945 -2.8144 1.2641 O 0 0 0 0 0 0 3.4484 -0.9039 0.2813 N 0 0 0 0 0 0 2.3500 -0.0222 0.4723 C 0 0 0 0 0 0 1.4434 -0.1404 1.5520 C 0 0 0 0 0 0 0.3822 0.7735 1.6946 C 0 0 0 0 0 0 0.2036 1.8169 0.7625 C 0 0 0 0 0 0 1.1290 1.9566 -0.2981 C 0 0 0 0 0 0 2.1942 1.0443 -0.4381 C 0 0 0 0 0 0 -0.9356 2.7754 0.9332 C 0 0 0 0 0 0 -1.3513 3.0917 2.0479 O 0 0 0 0 0 0 -1.5096 3.1938 -0.2025 N 0 0 0 0 0 0 -2.6338 4.1214 -0.3646 C 0 0 2 0 0 0 -3.5029 3.6191 0.0661 H 0 0 0 0 0 0 -2.9257 4.3415 -1.8641 C 0 0 0 0 0 0 -3.2808 3.0640 -2.6416 C 0 0 0 0 0 0 -3.6230 3.4685 -4.3710 S 0 0 0 0 0 0 -4.0407 1.8250 -5.0164 C 0 0 0 0 0 0 -2.4935 5.4345 0.3797 C 0 0 0 0 0 0 -2.2129 5.5824 1.7022 N 0 0 0 0 0 0 -1.9992 4.7694 2.2889 H 0 0 0 0 0 0 -2.1726 6.9278 2.0452 C 0 0 0 0 0 0 -1.9208 7.5673 3.2542 C 0 0 0 0 0 0 -1.9609 8.9786 3.2411 C 0 0 0 0 0 0 -2.2404 9.6955 2.0579 C 0 0 0 0 0 0 -2.4904 9.0326 0.8358 C 0 0 0 0 0 0 -2.4478 7.6418 0.8625 C 0 0 0 0 0 0 5.7246 -2.3299 0.7607 H 0 0 0 0 0 0 4.8937 -3.8860 0.7256 H 0 0 0 0 0 0 5.0126 -2.9275 -0.7512 H 0 0 0 0 0 0 4.2143 -0.5487 -0.2678 H 0 0 0 0 0 0 1.5491 -0.9256 2.2872 H 0 0 0 0 0 0 -0.3002 0.6623 2.5261 H 0 0 0 0 0 0 1.0433 2.7654 -1.0085 H 0 0 0 0 0 0 2.8886 1.1655 -1.2574 H 0 0 0 0 0 0 -1.1110 2.8018 -1.0424 H 0 0 0 0 0 0 -3.7722 5.0222 -1.9694 H 0 0 0 0 0 0 -2.0750 4.8304 -2.3423 H 0 0 0 0 0 0 -2.4671 2.3385 -2.6119 H 0 0 0 0 0 0 -4.1598 2.5825 -2.2101 H 0 0 0 0 0 0 -3.2028 1.1376 -4.8975 H 0 0 0 0 0 0 -4.9063 1.4136 -4.4964 H 0 0 0 0 0 0 -4.2805 1.8893 -6.0784 H 0 0 0 0 0 0 -1.7057 7.0275 4.1670 H 0 0 0 0 0 0 -1.7735 9.5254 4.1580 H 0 0 0 0 0 0 -2.2617 10.7786 2.0922 H 0 0 0 0 0 0 -2.7009 9.5992 -0.0612 H 0 0 0 0 0 0 -2.6357 6.6905 -0.1393 N 0 3 0 0 0 0 -2.8494 6.8809 -1.1106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 49 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03851662 > 14_R_13_20_16_15 > -13.3906 > 0.000133655 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC03851662-4319 $$$$ ZINC03851701 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9086 8.0820 1.4050 C 0 0 0 0 0 0 -2.5900 7.3528 1.1961 C 0 0 0 0 0 0 -2.6037 5.9403 1.2204 C 0 0 0 0 0 0 -1.4284 5.1923 1.0016 C 0 0 0 0 0 0 -0.2136 5.8770 0.7782 C 0 0 0 0 0 0 -0.1901 7.2845 0.7554 C 0 0 0 0 0 0 -1.3652 8.0423 0.9661 C 0 0 0 0 0 0 -1.2665 9.5183 0.9356 N 0 3 0 0 0 0 -0.4549 10.0137 0.1598 O 0 0 0 0 0 0 -1.9651 10.1773 1.6980 O 0 5 0 0 0 0 -1.4826 3.6916 1.0495 C 0 0 0 0 0 0 -2.3092 3.1109 1.7443 O 0 0 0 0 0 0 -0.6260 3.0655 0.2321 N 0 0 0 0 0 0 -0.4239 1.6199 0.0997 C 0 0 1 0 0 0 -1.3408 1.2043 -0.3238 H 0 0 0 0 0 0 0.7411 1.3145 -0.8577 C 0 0 0 0 0 0 0.4768 1.7412 -2.3095 C 0 0 0 0 0 0 1.9369 1.4651 -3.3459 S 0 0 0 0 0 0 1.2761 1.9490 -4.9633 C 0 0 0 0 0 0 -0.2249 0.9575 1.4365 C 0 0 0 0 0 0 0.4769 1.5457 2.4249 N 0 0 0 0 0 0 0.8370 2.4819 2.3866 H 0 0 0 0 0 0 0.5061 0.6585 3.4843 C 0 0 0 0 0 0 1.0501 0.6962 4.7801 C 0 0 0 0 0 0 0.8923 -0.4269 5.6173 C 0 0 0 0 0 0 0.1998 -1.5660 5.1531 C 0 0 0 0 0 0 -0.3414 -1.5916 3.8492 C 0 0 0 0 0 0 -0.1997 -0.4793 2.9949 C 0 0 0 0 0 0 -0.6331 -0.2821 1.6952 N 0 0 0 0 0 0 -3.9338 8.5488 2.3904 H 0 0 0 0 0 0 -4.0511 8.8562 0.6504 H 0 0 0 0 0 0 -4.7573 7.4006 1.3385 H 0 0 0 0 0 0 -3.5307 5.4135 1.4058 H 0 0 0 0 0 0 0.7117 5.3384 0.6351 H 0 0 0 0 0 0 0.7461 7.7974 0.5849 H 0 0 0 0 0 0 -0.0482 3.6561 -0.3402 H 0 0 0 0 0 0 0.9269 0.2388 -0.8480 H 0 0 0 0 0 0 1.6562 1.7766 -0.4855 H 0 0 0 0 0 0 -0.3629 1.1766 -2.7173 H 0 0 0 0 0 0 0.2119 2.7970 -2.3664 H 0 0 0 0 0 0 0.4308 1.3172 -5.2370 H 0 0 0 0 0 0 0.9464 2.9880 -4.9496 H 0 0 0 0 0 0 2.0451 1.8427 -5.7288 H 0 0 0 0 0 0 1.5781 1.5684 5.1328 H 0 0 0 0 0 0 1.3012 -0.4177 6.6189 H 0 0 0 0 0 0 0.0813 -2.4244 5.8000 H 0 0 0 0 0 0 -0.8728 -2.4580 3.4889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03851701 > 14_S_13_20_16_15 > -17.457 > 4.94629e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03851701-4320 $$$$ ZINC03851701 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3018 8.0260 -1.1558 C 0 0 0 0 0 0 -1.3276 7.3579 0.2115 C 0 0 0 0 0 0 -1.4344 5.9495 0.2623 C 0 0 0 0 0 0 -1.4343 5.2631 1.4982 C 0 0 0 0 0 0 -1.3515 6.0058 2.6927 C 0 0 0 0 0 0 -1.2473 7.4087 2.6507 C 0 0 0 0 0 0 -1.2381 8.1054 1.4213 C 0 0 0 0 0 0 -1.1344 9.5810 1.4491 N 0 3 0 0 0 0 -0.4353 10.0796 2.3247 O 0 0 0 0 0 0 -1.7638 10.2333 0.6238 O 0 5 0 0 0 0 -1.5593 3.7695 1.5585 C 0 0 0 0 0 0 -2.1254 3.2080 2.4963 O 0 0 0 0 0 0 -0.9568 3.0981 0.5680 N 0 0 0 0 0 0 -0.8263 1.6461 0.4155 C 0 0 1 0 0 0 -1.8422 1.2571 0.3163 H 0 0 0 0 0 0 -0.0767 1.3150 -0.8921 C 0 0 0 0 0 0 -0.7622 1.8282 -2.1684 C 0 0 0 0 0 0 0.2079 1.3608 -3.6213 S 0 0 0 0 0 0 -0.8356 2.0301 -4.9461 C 0 0 0 0 0 0 -0.2166 0.9400 1.6090 C 0 0 0 0 0 0 -0.6572 1.0128 2.8937 N 0 0 0 0 0 0 -1.4268 1.6370 3.1526 H 0 0 0 0 0 0 0.1361 0.2323 3.7253 C 0 0 0 0 0 0 0.0872 -0.0050 5.0948 C 0 0 0 0 0 0 1.0722 -0.8695 5.6204 C 0 0 0 0 0 0 2.0533 -1.4562 4.7927 C 0 0 0 0 0 0 2.0933 -1.2032 3.4036 C 0 0 0 0 0 0 1.1170 -0.3497 2.8983 C 0 0 0 0 0 0 -2.2453 8.5393 -1.3467 H 0 0 0 0 0 0 -0.4948 8.7573 -1.2178 H 0 0 0 0 0 0 -1.1484 7.3032 -1.9572 H 0 0 0 0 0 0 -1.5298 5.4010 -0.6635 H 0 0 0 0 0 0 -1.3704 5.5040 3.6504 H 0 0 0 0 0 0 -1.1842 7.9655 3.5756 H 0 0 0 0 0 0 -0.4873 3.6764 -0.1126 H 0 0 0 0 0 0 0.0110 0.2317 -0.9915 H 0 0 0 0 0 0 0.9420 1.7043 -0.8480 H 0 0 0 0 0 0 -1.7649 1.4078 -2.2619 H 0 0 0 0 0 0 -0.8657 2.9137 -2.1573 H 0 0 0 0 0 0 -1.8240 1.5703 -4.9297 H 0 0 0 0 0 0 -0.9502 3.1093 -4.8414 H 0 0 0 0 0 0 -0.3826 1.8284 -5.9175 H 0 0 0 0 0 0 -0.6601 0.4389 5.7391 H 0 0 0 0 0 0 1.0774 -1.0889 6.6818 H 0 0 0 0 0 0 2.7912 -2.1140 5.2373 H 0 0 0 0 0 0 2.8544 -1.6603 2.7858 H 0 0 0 0 0 0 0.8704 0.1124 1.6063 N 0 3 0 0 0 0 1.4038 -0.1202 0.7775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 47 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 47 48 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03851701 > 14_S_13_20_16_15 > 13.5999 > 6.79762e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03851701-4321 $$$$ ZINC03851705 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.7355 9.7364 2.9675 C 0 0 0 0 0 0 -8.6987 8.7110 2.5297 C 0 0 0 0 0 0 -9.0735 7.6042 2.1537 O 0 0 0 0 0 0 -7.4183 9.1179 2.5781 N 0 0 0 0 0 0 -6.2315 8.4078 2.2453 C 0 0 0 0 0 0 -6.1605 6.9996 2.1295 C 0 0 0 0 0 0 -4.9404 6.3716 1.8126 C 0 0 0 0 0 0 -3.7647 7.1288 1.6105 C 0 0 0 0 0 0 -3.8384 8.5333 1.7385 C 0 0 0 0 0 0 -5.0569 9.1652 2.0553 C 0 0 0 0 0 0 -2.4882 6.4730 1.2829 C 0 0 0 0 0 0 -1.2299 7.0311 1.2419 C 0 0 0 0 0 0 0.0108 5.8887 0.8006 S 0 0 0 0 0 0 -1.2389 4.6574 0.6823 C 0 0 0 0 0 0 -2.4621 5.1080 0.9574 N 0 0 0 0 0 0 -1.0910 3.2983 0.3370 N 0 0 0 0 0 0 0.0353 2.6448 0.0197 C 0 0 0 0 0 0 1.1512 3.1580 0.0273 O 0 0 0 0 0 0 -0.2495 1.2495 -0.2799 C 0 0 0 0 0 0 0.4970 0.4501 -1.0756 C 0 0 0 0 0 0 1.6765 0.7518 -1.9114 C 0 0 0 0 0 0 1.8071 1.9516 -2.6484 C 0 0 0 0 0 0 2.9550 2.1934 -3.4286 C 0 0 0 0 0 0 3.9847 1.2350 -3.4824 C 0 0 0 0 0 0 3.8636 0.0369 -2.7557 C 0 0 0 0 0 0 2.7157 -0.2014 -1.9764 C 0 0 0 0 0 0 4.8506 -0.8882 -2.8072 F 0 0 0 0 0 0 -9.7103 10.6096 2.3158 H 0 0 0 0 0 0 -10.7366 9.3066 2.9192 H 0 0 0 0 0 0 -9.5528 10.0538 3.9940 H 0 0 0 0 0 0 -7.2860 10.0774 2.8521 H 0 0 0 0 0 0 -7.0267 6.3743 2.2858 H 0 0 0 0 0 0 -4.9152 5.2951 1.7293 H 0 0 0 0 0 0 -2.9601 9.1419 1.5889 H 0 0 0 0 0 0 -5.0788 10.2415 2.1429 H 0 0 0 0 0 0 -0.9488 8.0507 1.4493 H 0 0 0 0 0 0 -1.9490 2.7756 0.3100 H 0 0 0 0 0 0 -1.1068 0.7943 0.1940 H 0 0 0 0 0 0 0.1661 -0.5756 -1.1506 H 0 0 0 0 0 0 1.0272 2.6981 -2.6223 H 0 0 0 0 0 0 3.0458 3.1162 -3.9824 H 0 0 0 0 0 0 4.8680 1.4150 -4.0769 H 0 0 0 0 0 0 2.6437 -1.1246 -1.4211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03851705 > -14.8542 > 8.98953e-05 > 1 > ZINC03851705-4322 $$$$ ZINC03851728 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.9380 -3.8689 8.1558 C 0 0 0 0 0 0 -4.3450 -2.4997 8.4153 C 0 0 0 0 0 0 -3.8235 -2.1832 9.6862 C 0 0 0 0 0 0 -3.2771 -0.9075 9.9274 C 0 0 0 0 0 0 -3.2431 0.0622 8.9033 C 0 0 0 0 0 0 -3.7766 -0.2563 7.6364 C 0 0 0 0 0 0 -4.3242 -1.5308 7.3916 C 0 0 0 0 0 0 -2.6589 1.3803 9.1615 C 0 0 0 0 0 0 -1.7036 2.0611 8.4350 C 0 0 0 0 0 0 -1.3254 3.6122 9.1437 S 0 0 0 0 0 0 -2.4738 3.2646 10.4178 C 0 0 0 0 0 0 -3.0698 2.0857 10.3004 N 0 0 0 0 0 0 -2.7207 4.1443 11.4484 N 0 0 0 0 0 0 -0.9940 1.6120 7.1938 C 0 0 0 0 0 0 -1.6284 2.1441 5.9077 C 0 0 0 0 0 0 -2.6852 2.7776 5.8966 O 0 0 0 0 0 0 -0.9165 1.8273 4.8266 O 0 0 0 0 0 0 -1.3736 2.2431 3.5442 C 0 0 0 0 0 0 -0.3972 1.7882 2.4528 C 0 0 0 0 0 0 0.6592 1.2492 2.7962 O 0 0 0 0 0 0 -0.6886 1.9664 1.1386 N 0 0 0 0 0 0 0.2295 1.4432 0.1126 C 0 0 0 0 0 0 -0.4373 1.7127 -1.2501 C 0 0 0 0 0 0 -1.6878 2.4495 -0.8726 C 0 0 0 0 0 0 -1.8093 2.5860 0.5101 C 0 0 0 0 0 0 -2.9230 3.2764 1.0478 C 0 0 0 0 0 0 -3.8938 3.7982 0.1649 C 0 0 0 0 0 0 -3.7586 3.6421 -1.2321 C 0 0 0 0 0 0 -2.6444 2.9634 -1.7646 C 0 0 0 0 0 0 -6.0020 -3.8684 8.3934 H 0 0 0 0 0 0 -4.8189 -4.1536 7.1100 H 0 0 0 0 0 0 -4.4491 -4.6272 8.7681 H 0 0 0 0 0 0 -3.8419 -2.9136 10.4822 H 0 0 0 0 0 0 -2.8803 -0.6666 10.9033 H 0 0 0 0 0 0 -3.7828 0.4852 6.8521 H 0 0 0 0 0 0 -4.7335 -1.7569 6.4176 H 0 0 0 0 0 0 -3.5420 3.9763 12.0088 H 0 0 0 0 0 0 -2.4495 5.1085 11.3362 H 0 0 0 0 0 0 -0.9787 0.5232 7.1457 H 0 0 0 0 0 0 0.0460 1.9364 7.2247 H 0 0 0 0 0 0 -1.4473 3.3315 3.5227 H 0 0 0 0 0 0 -2.3541 1.8028 3.3563 H 0 0 0 0 0 0 0.4067 0.3758 0.2560 H 0 0 0 0 0 0 1.1914 1.9538 0.1816 H 0 0 0 0 0 0 0.1914 2.3240 -1.8984 H 0 0 0 0 0 0 -0.6864 0.7868 -1.7696 H 0 0 0 0 0 0 -3.0806 3.4402 2.0993 H 0 0 0 0 0 0 -4.7491 4.3261 0.5619 H 0 0 0 0 0 0 -4.5092 4.0480 -1.8951 H 0 0 0 0 0 0 -2.5294 2.8443 -2.8324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03851728 > 11.0231 > 5.83932e-05 > 1 > ZINC03851728-4323 $$$$ ZINC03851766 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.4122 3.7664 2.2562 C 0 0 0 0 0 0 -4.8809 3.7923 0.8166 C 0 0 2 0 0 0 -4.7888 4.8225 0.4657 H 0 0 0 0 0 0 -5.7709 3.0328 -0.1173 C 0 0 0 0 0 0 -6.7598 3.6413 -0.7916 N 0 0 0 0 0 0 -6.9714 4.6244 -0.7406 H 0 0 0 0 0 0 -7.3941 2.6693 -1.5441 C 0 0 0 0 0 0 -8.4770 2.6765 -2.4401 C 0 0 0 0 0 0 -8.8675 1.4649 -3.0454 C 0 0 0 0 0 0 -8.1775 0.2694 -2.7506 C 0 0 0 0 0 0 -7.0911 0.2745 -1.8487 C 0 0 0 0 0 0 -6.6820 1.4737 -1.2315 C 0 0 0 0 0 0 -5.6599 1.7176 -0.3289 N 0 0 0 0 0 0 -3.6002 3.1211 0.7180 N 0 0 0 0 0 0 -2.4057 3.6727 0.9284 C 0 0 0 0 0 0 -2.2582 4.8406 1.2796 O 0 0 0 0 0 0 -1.2231 2.7964 0.6372 C 0 0 0 0 0 0 -1.2654 1.4037 0.8702 C 0 0 0 0 0 0 -0.1307 0.6092 0.6161 C 0 0 0 0 0 0 1.0634 1.1850 0.1354 C 0 0 0 0 0 0 1.1133 2.5852 -0.0944 C 0 0 0 0 0 0 -0.0277 3.3753 0.1613 C 0 0 0 0 0 0 2.5757 3.4540 -0.7054 S 0 0 0 0 0 0 3.4235 2.5473 -1.4913 O 0 0 0 0 0 0 2.1404 4.7360 -1.2802 O 0 0 0 0 0 0 3.4419 3.8436 0.7384 N 0 0 0 0 0 0 2.9933 4.9146 1.6312 C 0 0 0 0 0 0 3.3896 4.4495 3.0353 C 0 0 0 0 0 0 4.5680 3.5092 2.7904 C 0 0 0 0 0 0 4.2193 2.8378 1.4616 C 0 0 0 0 0 0 2.4044 0.1233 -0.1160 Cl 0 0 0 0 0 0 -5.5030 2.7442 2.6253 H 0 0 0 0 0 0 -4.7507 4.3116 2.9299 H 0 0 0 0 0 0 -6.3984 4.2271 2.3147 H 0 0 0 0 0 0 -9.0037 3.5911 -2.6654 H 0 0 0 0 0 0 -9.6982 1.4489 -3.7388 H 0 0 0 0 0 0 -8.4825 -0.6566 -3.2190 H 0 0 0 0 0 0 -6.5620 -0.6375 -1.6217 H 0 0 0 0 0 0 -3.6715 2.1842 0.3400 H 0 0 0 0 0 0 -2.1607 0.9347 1.2545 H 0 0 0 0 0 0 -0.1708 -0.4551 0.7984 H 0 0 0 0 0 0 0.0183 4.4418 -0.0108 H 0 0 0 0 0 0 3.5032 5.8381 1.3531 H 0 0 0 0 0 0 1.9196 5.0845 1.5426 H 0 0 0 0 0 0 2.5642 3.8975 3.4870 H 0 0 0 0 0 0 3.6398 5.2787 3.6978 H 0 0 0 0 0 0 4.7181 2.7935 3.5993 H 0 0 0 0 0 0 5.4863 4.0878 2.6791 H 0 0 0 0 0 0 3.6049 1.9546 1.6316 H 0 0 0 0 0 0 5.0976 2.5392 0.8868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03851766 > 2_R_14_4_1_3 > -32.8454 > 0.000124169 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03851766-4324 $$$$ ZINC03851766 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.0218 3.0018 2.6166 C 0 0 0 0 0 0 -4.4424 3.3872 1.2472 C 0 0 2 0 0 0 -4.2829 4.4665 1.2516 H 0 0 0 0 0 0 -5.4520 3.0875 0.1633 C 0 0 0 0 0 0 -6.2800 3.9964 -0.4286 N 0 0 0 0 0 0 -6.2860 4.9857 -0.2146 H 0 0 0 0 0 0 -7.1000 3.3538 -1.3559 C 0 0 0 0 0 0 -8.0897 3.8384 -2.2060 C 0 0 0 0 0 0 -8.7306 2.8904 -3.0342 C 0 0 0 0 0 0 -8.3810 1.5236 -2.9969 C 0 0 0 0 0 0 -7.3759 1.0446 -2.1285 C 0 0 0 0 0 0 -6.7548 1.9883 -1.3175 C 0 0 0 0 0 0 -3.1075 2.7969 1.0853 N 0 0 0 0 0 0 -2.7495 1.5687 0.6803 C 0 0 0 0 0 0 -3.5555 0.6537 0.5171 O 0 0 0 0 0 0 -1.2772 1.3444 0.4917 C 0 0 0 0 0 0 -0.7320 0.0529 0.6531 C 0 0 0 0 0 0 0.6370 -0.1788 0.4139 C 0 0 0 0 0 0 1.4866 0.8685 0.0026 C 0 0 0 0 0 0 0.9485 2.1714 -0.1543 C 0 0 0 0 0 0 -0.4255 2.3963 0.0846 C 0 0 0 0 0 0 1.9157 3.5978 -0.6943 S 0 0 0 0 0 0 2.9062 3.1795 -1.6940 O 0 0 0 0 0 0 0.9709 4.6855 -0.9965 O 0 0 0 0 0 0 2.7708 4.0919 0.7233 N 0 0 0 0 0 0 2.1593 4.8908 1.7838 C 0 0 0 0 0 0 3.0678 4.6818 3.0003 C 0 0 0 0 0 0 4.4197 4.3046 2.3945 C 0 0 0 0 0 0 4.0448 3.5098 1.1433 C 0 0 0 0 0 0 3.1429 0.4807 -0.2978 Cl 0 0 0 0 0 0 -5.2202 1.9306 2.6814 H 0 0 0 0 0 0 -4.3370 3.2582 3.4261 H 0 0 0 0 0 0 -5.9613 3.5210 2.8106 H 0 0 0 0 0 0 -8.3699 4.8821 -2.2511 H 0 0 0 0 0 0 -9.5076 3.2156 -3.7163 H 0 0 0 0 0 0 -8.8962 0.8290 -3.6502 H 0 0 0 0 0 0 -7.1158 -0.0054 -2.1086 H 0 0 0 0 0 0 -2.3334 3.4223 1.2537 H 0 0 0 0 0 0 -1.3657 -0.7730 0.9484 H 0 0 0 0 0 0 1.0412 -1.1746 0.5317 H 0 0 0 0 0 0 -0.8184 3.3877 -0.0794 H 0 0 0 0 0 0 2.1431 5.9358 1.4695 H 0 0 0 0 0 0 1.1341 4.5732 1.9735 H 0 0 0 0 0 0 2.6939 3.8543 3.6047 H 0 0 0 0 0 0 3.1251 5.5633 3.6401 H 0 0 0 0 0 0 5.0525 3.7400 3.0802 H 0 0 0 0 0 0 4.9615 5.2070 2.1066 H 0 0 0 0 0 0 3.9061 2.4589 1.3907 H 0 0 0 0 0 0 4.7909 3.5858 0.3500 H 0 0 0 0 0 0 -5.7480 1.8717 -0.3679 N 0 3 0 0 0 0 -5.2106 1.0393 -0.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 50 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03851766 > 2_R_13_4_1_3 > 1.96571 > 9.86711e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03851766-4325 $$$$ ZINC03851806 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 3.4041 -4.1989 0.6195 C 0 0 0 0 0 0 2.8104 -3.6329 -0.6848 C 0 0 1 0 0 0 1.7478 -3.8799 -0.7347 H 0 0 0 0 0 0 2.8868 -2.0965 -0.7270 C 0 0 0 0 0 0 2.6670 -1.4475 0.2940 O 0 0 0 0 0 0 3.1709 -1.5501 -1.9228 N 0 0 0 0 0 0 3.3062 -0.1844 -2.2894 C 0 0 0 0 0 0 3.5843 0.8503 -1.3659 C 0 0 0 0 0 0 3.7291 2.1797 -1.8062 C 0 0 0 0 0 0 3.6105 2.4980 -3.1795 C 0 0 0 0 0 0 3.3299 1.4650 -4.0975 C 0 0 0 0 0 0 3.1893 0.1349 -3.6579 C 0 0 0 0 0 0 3.7191 3.8197 -3.6917 N 0 0 0 0 0 0 4.3336 4.8866 -3.1526 C 0 0 0 0 0 0 4.9555 4.8784 -2.0943 O 0 0 0 0 0 0 4.2517 6.1765 -3.9574 C 0 0 0 0 0 0 3.5223 -4.1719 -1.8048 O 0 0 0 0 0 0 3.1585 -5.3418 -2.3596 C 0 0 0 0 0 0 2.1731 -5.9880 -2.0112 O 0 0 0 0 0 0 4.0761 -5.6987 -3.4590 C 0 0 0 0 0 0 4.0876 -6.8524 -4.1638 C 0 0 0 0 0 0 3.2917 -8.0809 -3.9961 C 0 0 0 0 0 0 3.1077 -8.6933 -2.7359 C 0 0 0 0 0 0 2.3472 -9.8733 -2.6180 C 0 0 0 0 0 0 1.7698 -10.4559 -3.7605 C 0 0 0 0 0 0 1.9552 -9.8591 -5.0207 C 0 0 0 0 0 0 2.7150 -8.6782 -5.1373 C 0 0 0 0 0 0 1.0408 -11.5907 -3.6490 F 0 0 0 0 0 0 3.3212 -5.2851 0.6512 H 0 0 0 0 0 0 4.4576 -3.9374 0.7214 H 0 0 0 0 0 0 2.8796 -3.8086 1.4927 H 0 0 0 0 0 0 3.2711 -2.2294 -2.6605 H 0 0 0 0 0 0 3.6979 0.6503 -0.3109 H 0 0 0 0 0 0 3.9265 2.9418 -1.0669 H 0 0 0 0 0 0 3.2280 1.6811 -5.1508 H 0 0 0 0 0 0 2.9815 -0.6366 -4.3846 H 0 0 0 0 0 0 3.3200 3.9683 -4.6038 H 0 0 0 0 0 0 3.2128 6.4629 -4.1200 H 0 0 0 0 0 0 4.7466 6.9879 -3.4225 H 0 0 0 0 0 0 4.7432 6.0580 -4.9229 H 0 0 0 0 0 0 4.7981 -4.9438 -3.7329 H 0 0 0 0 0 0 4.8166 -6.9130 -4.9586 H 0 0 0 0 0 0 3.5472 -8.2600 -1.8497 H 0 0 0 0 0 0 2.2040 -10.3331 -1.6517 H 0 0 0 0 0 0 1.5114 -10.3102 -5.8955 H 0 0 0 0 0 0 2.8475 -8.2285 -6.1104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03851806 > 2_S_17_4_1_3 > -10.4483 > 7.31571e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03851806-4326 $$$$ ZINC03851861 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.4123 -0.0783 -4.3334 C 0 0 0 0 0 0 7.0323 -1.7844 -3.8535 S 0 0 0 0 0 0 6.2202 -1.4804 -2.2618 C 0 0 0 0 0 0 5.7424 -2.7917 -1.6212 C 0 0 0 0 0 0 5.1832 -2.6233 -0.1958 C 0 0 2 0 0 0 5.9415 -2.1770 0.4513 H 0 0 0 0 0 0 4.7651 -3.9356 0.3932 C 0 0 0 0 0 0 5.6068 -4.6672 1.1419 N 0 0 0 0 0 0 6.5517 -4.4045 1.3700 H 0 0 0 0 0 0 4.9258 -5.8117 1.5157 C 0 0 0 0 0 0 5.2564 -6.9401 2.2858 C 0 0 0 0 0 0 4.2879 -7.9481 2.4668 C 0 0 0 0 0 0 3.0104 -7.8184 1.8807 C 0 0 0 0 0 0 2.6898 -6.6802 1.1091 C 0 0 0 0 0 0 3.6416 -5.6592 0.9144 C 0 0 0 0 0 0 3.5536 -4.4702 0.2100 N 0 0 0 0 0 0 3.9724 -1.8233 -0.1751 N 0 0 0 0 0 0 3.8872 -0.5316 0.1425 C 0 0 0 0 0 0 4.8765 0.1817 0.2987 O 0 0 0 0 0 0 2.4965 0.0249 0.2275 C 0 0 0 0 0 0 1.4136 -0.7741 0.6651 C 0 0 0 0 0 0 0.1187 -0.2272 0.7571 C 0 0 0 0 0 0 -0.1083 1.1213 0.4254 C 0 0 0 0 0 0 0.9714 1.9261 -0.0227 C 0 0 0 0 0 0 2.2655 1.3781 -0.1010 C 0 0 0 0 0 0 0.7838 3.2429 -0.3759 O 0 0 0 0 0 0 -0.5744 3.6027 -0.6021 C 0 0 0 0 0 0 -1.4475 3.0521 0.5362 C 0 0 0 0 0 0 -1.3817 1.6304 0.5404 O 0 0 0 0 0 0 7.9208 -0.0635 -5.2976 H 0 0 0 0 0 0 6.4974 0.5086 -4.4179 H 0 0 0 0 0 0 8.0610 0.3926 -3.5945 H 0 0 0 0 0 0 5.3787 -0.8057 -2.4218 H 0 0 0 0 0 0 6.9197 -0.9675 -1.6004 H 0 0 0 0 0 0 6.5793 -3.4900 -1.5853 H 0 0 0 0 0 0 4.9906 -3.2577 -2.2600 H 0 0 0 0 0 0 6.2337 -7.0384 2.7330 H 0 0 0 0 0 0 4.5224 -8.8251 3.0558 H 0 0 0 0 0 0 2.2723 -8.5962 2.0228 H 0 0 0 0 0 0 1.7152 -6.5785 0.6585 H 0 0 0 0 0 0 3.1259 -2.3711 -0.2599 H 0 0 0 0 0 0 1.5648 -1.8072 0.9455 H 0 0 0 0 0 0 -0.7041 -0.8392 1.0961 H 0 0 0 0 0 0 3.0864 2.0014 -0.4262 H 0 0 0 0 0 0 -0.6488 4.6893 -0.6470 H 0 0 0 0 0 0 -0.9048 3.2153 -1.5669 H 0 0 0 0 0 0 -1.1184 3.4413 1.5007 H 0 0 0 0 0 0 -2.4853 3.3571 0.4012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03851861 > 5_R_17_7_4_6 > -36.3027 > 5.27216e-05 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC03851861-4327 $$$$ ZINC03851861 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.6361 -0.1711 -4.9151 C 0 0 0 0 0 0 6.3292 -1.8350 -4.2606 S 0 0 0 0 0 0 5.7986 -1.4360 -2.5778 C 0 0 0 0 0 0 5.4533 -2.7233 -1.8136 C 0 0 0 0 0 0 5.0567 -2.5122 -0.3371 C 0 0 2 0 0 0 5.8652 -1.9596 0.1441 H 0 0 0 0 0 0 4.9478 -3.8366 0.3785 C 0 0 0 0 0 0 5.1389 -4.0388 1.7134 N 0 0 0 0 0 0 5.3803 -3.3073 2.3691 H 0 0 0 0 0 0 4.8785 -5.3703 2.0276 C 0 0 0 0 0 0 4.9312 -6.0597 3.2355 C 0 0 0 0 0 0 4.5874 -7.4288 3.1969 C 0 0 0 0 0 0 4.2094 -8.0593 1.9924 C 0 0 0 0 0 0 4.1592 -7.3482 0.7735 C 0 0 0 0 0 0 4.5019 -6.0006 0.8245 C 0 0 0 0 0 0 3.8677 -1.6567 -0.2487 N 0 0 0 0 0 0 2.6281 -1.9439 0.1782 C 0 0 0 0 0 0 2.2694 -3.0656 0.5238 O 0 0 0 0 0 0 1.6596 -0.8014 0.1275 C 0 0 0 0 0 0 0.2973 -1.0479 -0.1508 C 0 0 0 0 0 0 -0.6279 0.0137 -0.1855 C 0 0 0 0 0 0 -0.2056 1.3312 0.0696 C 0 0 0 0 0 0 1.1622 1.5886 0.3440 C 0 0 0 0 0 0 2.0807 0.5235 0.3895 C 0 0 0 0 0 0 1.6189 2.8643 0.5809 O 0 0 0 0 0 0 0.7176 3.8954 0.1871 C 0 0 0 0 0 0 -0.7027 3.5529 0.6644 C 0 0 0 0 0 0 -1.1333 2.3461 0.0443 O 0 0 0 0 0 0 6.9736 -0.2328 -5.9503 H 0 0 0 0 0 0 5.7260 0.4287 -4.8890 H 0 0 0 0 0 0 7.4069 0.3368 -4.3351 H 0 0 0 0 0 0 4.9358 -0.7712 -2.6362 H 0 0 0 0 0 0 6.6000 -0.8906 -2.0773 H 0 0 0 0 0 0 6.3255 -3.3787 -1.8554 H 0 0 0 0 0 0 4.6553 -3.2435 -2.3457 H 0 0 0 0 0 0 5.2116 -5.5911 4.1688 H 0 0 0 0 0 0 4.6084 -8.0104 4.1111 H 0 0 0 0 0 0 3.9483 -9.1109 2.0074 H 0 0 0 0 0 0 3.8606 -7.8439 -0.1401 H 0 0 0 0 0 0 3.9790 -0.7009 -0.5525 H 0 0 0 0 0 0 -0.0461 -2.0564 -0.3364 H 0 0 0 0 0 0 -1.6697 -0.1813 -0.3964 H 0 0 0 0 0 0 3.1077 0.7478 0.6337 H 0 0 0 0 0 0 1.0470 4.8387 0.6231 H 0 0 0 0 0 0 0.7424 4.0150 -0.8970 H 0 0 0 0 0 0 -0.7323 3.4434 1.7495 H 0 0 0 0 0 0 -1.3959 4.3522 0.4014 H 0 0 0 0 0 0 4.5516 -5.0238 -0.1651 N 0 3 0 0 0 0 4.2731 -5.1340 -1.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 48 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03851861 > 5_R_16_7_4_6 > -2.6649 > 0.000124083 > 1 > 5_R_16_7_4_6 > 5_R_16_7_4_6 > ZINC03851861-4328 $$$$ ZINC03851867 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -14.8153 -3.9287 -1.3225 C 0 0 0 0 0 0 -13.8709 -2.8942 -1.5886 C 0 0 0 0 0 0 -12.7512 -2.9659 -0.7985 C 0 0 0 0 0 0 -12.8458 -4.3253 0.2980 S 0 0 0 0 0 0 -14.4046 -4.7794 -0.3306 C 0 0 0 0 0 0 -11.6413 -2.0564 -0.8499 C 0 0 0 0 0 0 -10.4802 -1.9689 -0.1622 C 0 0 0 0 0 0 -9.4914 -0.9157 -0.4199 C 0 0 0 0 0 0 -9.6138 -0.0382 -1.2753 O 0 0 0 0 0 0 -8.4098 -1.0103 0.3842 N 0 0 0 0 0 0 -8.4435 -2.0403 1.2315 C 0 0 0 0 0 0 -7.5414 -2.3167 2.0224 O 0 0 0 0 0 0 -9.8732 -3.0087 1.1280 S 0 0 0 0 0 0 -7.2823 -0.0621 0.3377 C 0 0 0 0 0 0 -6.1047 -0.5941 -0.5060 C 0 0 0 0 0 0 -4.8777 0.3147 -0.4069 C 0 0 0 0 0 0 -4.9806 1.4943 -0.7316 O 0 0 0 0 0 0 -3.7454 -0.2659 0.0279 N 0 0 0 0 0 0 -2.4551 0.3006 0.2263 C 0 0 0 0 0 0 -1.3755 -0.5976 0.3669 C 0 0 0 0 0 0 -0.0682 -0.1191 0.5757 C 0 0 0 0 0 0 0.1779 1.2633 0.6533 C 0 0 0 0 0 0 -0.9037 2.1754 0.5488 C 0 0 0 0 0 0 -2.2080 1.6922 0.3268 C 0 0 0 0 0 0 -0.7045 3.5336 0.6548 O 0 0 0 0 0 0 0.5481 3.9036 1.2191 C 0 0 0 0 0 0 1.6679 3.0814 0.5630 C 0 0 0 0 0 0 1.4690 1.7000 0.8428 O 0 0 0 0 0 0 -15.7488 -4.0094 -1.8612 H 0 0 0 0 0 0 -14.0469 -2.1414 -2.3439 H 0 0 0 0 0 0 -14.9178 -5.6420 0.0705 H 0 0 0 0 0 0 -11.7828 -1.2900 -1.6009 H 0 0 0 0 0 0 -6.9440 0.1470 1.3549 H 0 0 0 0 0 0 -7.6065 0.9044 -0.0547 H 0 0 0 0 0 0 -6.3972 -0.6577 -1.5548 H 0 0 0 0 0 0 -5.8399 -1.6041 -0.1913 H 0 0 0 0 0 0 -3.8178 -1.2530 0.2134 H 0 0 0 0 0 0 -1.5359 -1.6639 0.3064 H 0 0 0 0 0 0 0.7536 -0.8132 0.6694 H 0 0 0 0 0 0 -3.0059 2.4151 0.2533 H 0 0 0 0 0 0 0.7096 4.9686 1.0516 H 0 0 0 0 0 0 0.5302 3.7444 2.2982 H 0 0 0 0 0 0 1.6863 3.2425 -0.5159 H 0 0 0 0 0 0 2.6401 3.3842 0.9521 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03851867 > 16.8189 > 9.34619e-05 > 1 > ZINC03851867-4329 $$$$ ZINC03851917 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9546 9.6697 3.9999 C 0 0 0 0 0 0 -4.1721 8.4150 3.5220 S 0 0 0 0 0 0 -3.4625 7.8866 1.9400 C 0 0 0 0 0 0 -4.2987 6.7693 1.2993 C 0 0 0 0 0 0 -3.8399 6.3800 -0.1189 C 0 0 2 0 0 0 -3.8674 7.2533 -0.7739 H 0 0 0 0 0 0 -4.7114 5.3136 -0.7086 C 0 0 0 0 0 0 -5.7835 5.6189 -1.4581 N 0 0 0 0 0 0 -6.0791 6.5538 -1.6869 H 0 0 0 0 0 0 -6.3681 4.4231 -1.8346 C 0 0 0 0 0 0 -7.4922 4.0836 -2.6071 C 0 0 0 0 0 0 -7.8048 2.7215 -2.7918 C 0 0 0 0 0 0 -6.9972 1.7223 -2.2072 C 0 0 0 0 0 0 -5.8707 2.0757 -1.4328 C 0 0 0 0 0 0 -5.5385 3.4306 -1.2337 C 0 0 0 0 0 0 -4.4977 4.0069 -0.5250 N 0 0 0 0 0 0 -2.5123 5.7915 -0.1207 N 0 0 0 0 0 0 -1.3644 6.4145 -0.4029 C 0 0 0 0 0 0 -1.3300 7.6329 -0.5643 O 0 0 0 0 0 0 -0.2245 5.5018 -0.4985 C 0 0 0 0 0 0 -0.3803 4.2849 -1.0780 C 0 0 0 0 0 0 0.7320 3.3620 -1.2627 C 0 0 0 0 0 0 0.6208 2.2478 -1.7610 O 0 0 0 0 0 0 1.9307 3.8032 -0.8486 N 0 0 0 0 0 0 2.7041 3.1721 -0.9814 H 0 0 0 0 0 0 2.1819 5.0499 -0.2278 C 0 0 0 0 0 0 1.1119 5.9511 -0.0171 C 0 0 0 0 0 0 1.3839 7.1708 0.6532 C 0 0 0 0 0 0 2.6920 7.4864 1.0698 C 0 0 0 0 0 0 3.7470 6.5864 0.8338 C 0 0 0 0 0 0 3.4918 5.3638 0.1872 C 0 0 0 0 0 0 -1.9638 9.2250 4.0957 H 0 0 0 0 0 0 -2.9095 10.4639 3.2544 H 0 0 0 0 0 0 -3.2275 10.1120 4.9583 H 0 0 0 0 0 0 -2.4408 7.5469 2.1120 H 0 0 0 0 0 0 -3.4053 8.7475 1.2727 H 0 0 0 0 0 0 -5.3387 7.0936 1.2505 H 0 0 0 0 0 0 -4.2892 5.8896 1.9445 H 0 0 0 0 0 0 -8.1087 4.8483 -3.0540 H 0 0 0 0 0 0 -8.6655 2.4385 -3.3834 H 0 0 0 0 0 0 -7.2419 0.6790 -2.3534 H 0 0 0 0 0 0 -5.2507 1.3149 -0.9851 H 0 0 0 0 0 0 -2.5288 4.7811 -0.0497 H 0 0 0 0 0 0 -1.3392 3.9679 -1.4633 H 0 0 0 0 0 0 0.6044 7.8873 0.8615 H 0 0 0 0 0 0 2.8842 8.4234 1.5728 H 0 0 0 0 0 0 4.7494 6.8310 1.1545 H 0 0 0 0 0 0 4.3045 4.6720 0.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03851917 > 5_R_17_7_4_6 > -51.4043 > 6.25021e-05 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC03851917-4330 $$$$ ZINC03851917 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.3212 9.2003 4.2969 C 0 0 0 0 0 0 -3.5118 7.9211 3.8096 S 0 0 0 0 0 0 -3.0299 7.6649 2.0858 C 0 0 0 0 0 0 -3.9194 6.5881 1.4438 C 0 0 0 0 0 0 -3.6310 6.3216 -0.0488 C 0 0 2 0 0 0 -3.7449 7.2702 -0.5781 H 0 0 0 0 0 0 -4.6430 5.3715 -0.6562 C 0 0 0 0 0 0 -4.6497 4.9232 -1.9397 N 0 0 0 0 0 0 -3.8897 5.1661 -2.5832 H 0 0 0 0 0 0 -5.7245 4.0698 -2.1528 C 0 0 0 0 0 0 -6.1398 3.3681 -3.2794 C 0 0 0 0 0 0 -7.3003 2.5766 -3.1367 C 0 0 0 0 0 0 -7.9958 2.5052 -1.9107 C 0 0 0 0 0 0 -7.5604 3.2208 -0.7733 C 0 0 0 0 0 0 -6.4153 3.9967 -0.9271 C 0 0 0 0 0 0 -2.2318 5.9217 -0.2263 N 0 0 0 0 0 0 -1.5923 5.6044 -1.3616 C 0 0 0 0 0 0 -2.1476 5.6594 -2.4584 O 0 0 0 0 0 0 -0.2327 5.1383 -1.1358 C 0 0 0 0 0 0 0.1304 3.9692 -1.7060 C 0 0 0 0 0 0 1.4244 3.3510 -1.4462 C 0 0 0 0 0 0 1.7863 2.2959 -1.9504 O 0 0 0 0 0 0 2.2169 4.0034 -0.5777 N 0 0 0 0 0 0 3.1110 3.5759 -0.3900 H 0 0 0 0 0 0 1.9298 5.2528 0.0258 C 0 0 0 0 0 0 0.6985 5.8907 -0.2515 C 0 0 0 0 0 0 0.4779 7.1924 0.2659 C 0 0 0 0 0 0 1.4361 7.8020 1.0992 C 0 0 0 0 0 0 2.6344 7.1316 1.4072 C 0 0 0 0 0 0 2.8878 5.8598 0.8618 C 0 0 0 0 0 0 -1.2985 8.8380 4.1898 H 0 0 0 0 0 0 -2.4417 10.0943 3.6845 H 0 0 0 0 0 0 -2.4768 9.4785 5.3399 H 0 0 0 0 0 0 -1.9786 7.3765 2.0642 H 0 0 0 0 0 0 -3.1194 8.6105 1.5489 H 0 0 0 0 0 0 -4.9542 6.9165 1.5551 H 0 0 0 0 0 0 -3.8261 5.6617 2.0134 H 0 0 0 0 0 0 -5.6140 3.4150 -4.2239 H 0 0 0 0 0 0 -7.6665 2.0103 -3.9852 H 0 0 0 0 0 0 -8.8821 1.8850 -1.8446 H 0 0 0 0 0 0 -8.1050 3.1514 0.1587 H 0 0 0 0 0 0 -1.6776 5.8137 0.6118 H 0 0 0 0 0 0 -0.5586 3.4318 -2.3423 H 0 0 0 0 0 0 -0.4100 7.7552 0.0220 H 0 0 0 0 0 0 1.2625 8.7939 1.4926 H 0 0 0 0 0 0 3.3727 7.6036 2.0407 H 0 0 0 0 0 0 3.8260 5.3674 1.0766 H 0 0 0 0 0 0 -5.7189 4.8070 -0.0313 N 0 3 0 0 0 0 -5.9574 4.9656 0.9399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 48 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03851917 > 5_R_16_7_4_6 > -18.5596 > 9.15783e-05 > 1 > 5_R_16_7_4_6 > 5_R_16_7_4_6 > ZINC03851917-4331 $$$$ ZINC03851955 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.8432 -1.9569 7.9394 C 0 0 0 0 0 0 -3.0174 -1.0959 7.1095 N 0 0 0 0 0 0 -3.0182 0.2957 7.0942 C 0 0 0 0 0 0 -3.7351 1.2779 7.8033 C 0 0 0 0 0 0 -3.4950 2.6388 7.5250 C 0 0 0 0 0 0 -2.5431 3.0040 6.5504 C 0 0 0 0 0 0 -1.8229 2.0134 5.8500 C 0 0 0 0 0 0 -2.0523 0.6477 6.1075 C 0 0 0 0 0 0 -1.4882 -0.4765 5.5327 N 0 0 0 0 0 0 -2.0993 -1.4718 6.1845 C 0 0 0 0 0 0 -1.7992 -2.9174 5.8877 C 0 0 0 0 0 0 -2.5577 -3.3185 4.6198 C 0 0 0 0 0 0 -3.3449 -4.2642 4.6292 O 0 0 0 0 0 0 -2.3188 -2.5938 3.5214 N 0 0 0 0 0 0 -3.1785 -2.6887 2.4141 N 0 0 0 0 0 0 -3.7592 -1.6645 1.7505 C 0 0 0 0 0 0 -4.7892 -1.9482 0.4815 S 0 0 0 0 0 0 -3.4019 -0.4521 2.2482 N 0 0 0 0 0 0 -3.8522 0.8312 1.7185 C 0 0 0 0 0 0 -2.9260 1.9597 2.1284 C 0 0 0 0 0 0 -1.5317 1.8610 1.8761 C 0 0 0 0 0 0 -0.6554 2.9093 2.2386 C 0 0 0 0 0 0 -1.2110 4.0430 2.8516 C 0 0 0 0 0 0 -2.5645 4.1428 3.0988 C 0 0 0 0 0 0 -3.4562 3.1162 2.7491 C 0 0 0 0 0 0 -2.8292 5.3282 3.7040 O 0 0 0 0 0 0 -1.5934 5.9862 3.8166 C 0 0 0 0 0 0 -0.5837 5.1617 3.2936 O 0 0 0 0 0 0 -3.2226 -2.4643 8.6785 H 0 0 0 0 0 0 -4.6018 -1.3731 8.4604 H 0 0 0 0 0 0 -4.3479 -2.7000 7.3201 H 0 0 0 0 0 0 -4.4639 0.9937 8.5463 H 0 0 0 0 0 0 -4.0435 3.4062 8.0555 H 0 0 0 0 0 0 -2.3684 4.0486 6.3308 H 0 0 0 0 0 0 -1.0992 2.2944 5.1008 H 0 0 0 0 0 0 -2.0827 -3.5596 6.7209 H 0 0 0 0 0 0 -0.7278 -3.0440 5.7322 H 0 0 0 0 0 0 -1.6951 -1.7978 3.4851 H 0 0 0 0 0 0 -3.4499 -3.6502 2.2430 H 0 0 0 0 0 0 -2.8322 -0.4116 3.0786 H 0 0 0 0 0 0 -4.8674 1.0266 2.0669 H 0 0 0 0 0 0 -3.8859 0.8110 0.6280 H 0 0 0 0 0 0 -1.1324 0.9815 1.3915 H 0 0 0 0 0 0 0.4058 2.8460 2.0490 H 0 0 0 0 0 0 -4.5119 3.2157 2.9541 H 0 0 0 0 0 0 -1.6264 6.9219 3.2569 H 0 0 0 0 0 0 -1.3853 6.2008 4.8653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03851955 > -5.2312 > 0.00015644 > 1 > ZINC03851955-4332 $$$$ ZINC03851955 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5137 -1.7228 7.0204 C 0 0 0 0 0 0 -2.5771 -0.7334 6.8010 N 0 0 0 0 0 0 -2.5832 0.4174 7.5937 C 0 0 0 0 0 0 -1.7397 0.8547 8.6117 C 0 0 0 0 0 0 -2.0536 2.0949 9.2111 C 0 0 0 0 0 0 -3.1678 2.8533 8.7883 C 0 0 0 0 0 0 -4.0165 2.3997 7.7528 C 0 0 0 0 0 0 -3.6986 1.1721 7.1759 C 0 0 0 0 0 0 -3.6231 -0.7192 5.9208 C 0 0 0 0 0 0 -3.9570 -1.7948 4.9108 C 0 0 0 0 0 0 -4.8596 -1.3121 3.7628 C 0 0 0 0 0 0 -5.7347 -0.4712 3.9797 O 0 0 0 0 0 0 -4.6389 -1.8106 2.5355 N 0 0 0 0 0 0 -5.3374 -1.2836 1.4191 N 0 0 0 0 0 0 -4.9610 -0.2261 0.6634 C 0 0 0 0 0 0 -5.9991 0.4717 -0.4205 S 0 0 0 0 0 0 -3.6949 0.1661 0.9443 N 0 0 0 0 0 0 -3.0732 1.4134 0.5192 C 0 0 0 0 0 0 -2.0902 1.8746 1.5781 C 0 0 0 0 0 0 -0.7466 2.1594 1.2228 C 0 0 0 0 0 0 0.1885 2.5610 2.2037 C 0 0 0 0 0 0 -0.2582 2.6676 3.5299 C 0 0 0 0 0 0 -1.5648 2.3975 3.8804 C 0 0 0 0 0 0 -2.5137 1.9994 2.9254 C 0 0 0 0 0 0 -1.7249 2.5791 5.2168 O 0 0 0 0 0 0 -0.4725 3.0070 5.6945 C 0 0 0 0 0 0 0.4428 3.0274 4.6334 O 0 0 0 0 0 0 -0.5499 -1.2856 6.7541 H 0 0 0 0 0 0 -1.5042 -2.0256 8.0688 H 0 0 0 0 0 0 -1.6868 -2.6058 6.4053 H 0 0 0 0 0 0 -0.8890 0.2716 8.9365 H 0 0 0 0 0 0 -1.4284 2.4694 10.0143 H 0 0 0 0 0 0 -3.3770 3.8012 9.2719 H 0 0 0 0 0 0 -4.8664 2.9862 7.4310 H 0 0 0 0 0 0 -4.4543 -2.6177 5.4249 H 0 0 0 0 0 0 -3.0284 -2.1893 4.4978 H 0 0 0 0 0 0 -3.9772 -2.5284 2.2719 H 0 0 0 0 0 0 -6.2947 -1.6124 1.3790 H 0 0 0 0 0 0 -3.1613 -0.3901 1.5883 H 0 0 0 0 0 0 -3.8133 2.2026 0.3752 H 0 0 0 0 0 0 -2.5715 1.2627 -0.4379 H 0 0 0 0 0 0 -0.4253 2.0688 0.1944 H 0 0 0 0 0 0 1.2140 2.7810 1.9440 H 0 0 0 0 0 0 -3.5369 1.8019 3.2086 H 0 0 0 0 0 0 -0.5598 4.0118 6.1101 H 0 0 0 0 0 0 -0.1135 2.3250 6.4655 H 0 0 0 0 0 0 -4.3086 0.4382 6.1606 N 0 3 0 0 0 0 -5.1368 0.6761 5.6178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 47 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03851955 > 25.3793 > 0.000160779 > 1 > ZINC03851955-4333 $$$$ ZINC03852043 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8581 1.4442 -0.0537 C 0 0 0 0 0 0 1.4899 1.9388 0.0895 N 0 0 0 0 0 0 0.4644 1.0563 0.2746 C 0 0 0 0 0 0 0.6381 -0.1573 0.3255 O 0 0 0 0 0 0 -0.8467 1.6938 0.4047 C 0 0 0 0 0 0 -0.9982 3.0383 0.3425 C 0 0 0 0 0 0 0.1835 3.8599 0.1400 C 0 0 0 0 0 0 1.3558 3.3191 0.0217 N 0 0 0 0 0 0 -0.0089 5.3418 0.0744 C 0 0 0 0 0 0 -1.1128 5.8771 0.1936 O 0 0 0 0 0 0 1.1073 6.0565 -0.1205 N 0 0 0 0 0 0 1.2313 7.5033 -0.0945 C 0 0 2 0 0 0 0.4608 7.9333 0.5491 H 0 0 0 0 0 0 1.1453 8.1192 -1.5038 C 0 0 0 0 0 0 -0.2254 7.9568 -2.1762 C 0 0 0 0 0 0 -0.3030 8.8697 -3.7405 S 0 0 0 0 0 0 -1.9891 8.4494 -4.2560 C 0 0 0 0 0 0 2.5712 7.7500 0.5312 C 0 0 0 0 0 0 2.7901 8.8151 1.3199 N 0 0 0 0 0 0 2.0983 9.5077 1.5552 H 0 0 0 0 0 0 4.1129 8.7580 1.7199 C 0 0 0 0 0 0 4.9253 9.5658 2.5341 C 0 0 0 0 0 0 6.2716 9.1974 2.7313 C 0 0 0 0 0 0 6.7867 8.0354 2.1174 C 0 0 0 0 0 0 5.9608 7.2317 1.3016 C 0 0 0 0 0 0 4.6115 7.5796 1.0898 C 0 0 0 0 0 0 3.6279 6.9528 0.3435 N 0 0 0 0 0 0 2.9353 0.7798 -0.9158 H 0 0 0 0 0 0 3.5781 2.2524 -0.1900 H 0 0 0 0 0 0 3.1547 0.8802 0.8321 H 0 0 0 0 0 0 -1.7103 1.0635 0.5546 H 0 0 0 0 0 0 -1.9699 3.4997 0.4403 H 0 0 0 0 0 0 2.0021 5.5768 -0.1466 H 0 0 0 0 0 0 1.3729 9.1832 -1.4301 H 0 0 0 0 0 0 1.9199 7.6910 -2.1417 H 0 0 0 0 0 0 -0.4299 6.9048 -2.3758 H 0 0 0 0 0 0 -1.0161 8.3163 -1.5164 H 0 0 0 0 0 0 -2.7126 8.7901 -3.5150 H 0 0 0 0 0 0 -2.2208 8.9265 -5.2084 H 0 0 0 0 0 0 -2.0953 7.3711 -4.3762 H 0 0 0 0 0 0 4.5305 10.4544 3.0022 H 0 0 0 0 0 0 6.9140 9.8061 3.3540 H 0 0 0 0 0 0 7.8209 7.7593 2.2721 H 0 0 0 0 0 0 6.3513 6.3441 0.8296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03852043 > 12_R_11_18_14_13 > 4.53421 > 0.000145817 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC03852043-4334 $$$$ ZINC03852043 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1932 1.4773 -1.7967 C 0 0 0 0 0 0 0.2596 1.9849 -0.4263 N 0 0 0 0 0 0 0.0465 1.1303 0.6186 C 0 0 0 0 0 0 -0.1953 -0.0599 0.4576 O 0 0 0 0 0 0 0.1374 1.7707 1.9319 C 0 0 0 0 0 0 0.4136 3.0895 2.0691 C 0 0 0 0 0 0 0.6234 3.8768 0.8681 C 0 0 0 0 0 0 0.5469 3.3393 -0.3088 N 0 0 0 0 0 0 0.9392 5.3331 1.0372 C 0 0 0 0 0 0 1.0210 5.8736 2.1433 O 0 0 0 0 0 0 1.1135 6.0182 -0.1088 N 0 0 0 0 0 0 1.4538 7.4319 -0.3103 C 0 0 2 0 0 0 0.5949 8.0023 0.0499 H 0 0 0 0 0 0 1.6024 7.7252 -1.8179 C 0 0 0 0 0 0 0.3487 7.4259 -2.6555 C 0 0 0 0 0 0 0.6480 7.8462 -4.3891 S 0 0 0 0 0 0 -0.9681 7.4455 -5.1099 C 0 0 0 0 0 0 2.6491 7.9285 0.4777 C 0 0 0 0 0 0 2.8606 7.7408 1.8060 N 0 0 0 0 0 0 2.2146 7.1603 2.3533 H 0 0 0 0 0 0 4.0472 8.3428 2.2029 C 0 0 0 0 0 0 4.6810 8.4152 3.4387 C 0 0 0 0 0 0 5.9022 9.1228 3.4802 C 0 0 0 0 0 0 6.4454 9.7209 2.3229 C 0 0 0 0 0 0 5.7921 9.6365 1.0733 C 0 0 0 0 0 0 4.5895 8.9364 1.0460 C 0 0 0 0 0 0 -0.7912 1.0513 -1.9988 H 0 0 0 0 0 0 0.3778 2.2546 -2.5390 H 0 0 0 0 0 0 0.9330 0.6892 -1.9485 H 0 0 0 0 0 0 -0.0258 1.1611 2.8087 H 0 0 0 0 0 0 0.4732 3.5482 3.0452 H 0 0 0 0 0 0 1.0123 5.4536 -0.9435 H 0 0 0 0 0 0 1.8319 8.7826 -1.9580 H 0 0 0 0 0 0 2.4493 7.1691 -2.2239 H 0 0 0 0 0 0 0.0724 6.3725 -2.5992 H 0 0 0 0 0 0 -0.5027 8.0043 -2.2931 H 0 0 0 0 0 0 -1.7544 8.0493 -4.6560 H 0 0 0 0 0 0 -0.9603 7.6468 -6.1817 H 0 0 0 0 0 0 -1.2074 6.3921 -4.9629 H 0 0 0 0 0 0 4.2726 7.9610 4.3317 H 0 0 0 0 0 0 6.4356 9.2104 4.4196 H 0 0 0 0 0 0 7.3853 10.2551 2.3991 H 0 0 0 0 0 0 6.2246 10.0998 0.1968 H 0 0 0 0 0 0 3.7033 8.6587 0.0059 N 0 3 0 0 0 0 3.8062 8.9452 -0.9597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 44 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03852043 > 12_R_11_18_14_13 > 36.0702 > 6.19189e-05 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC03852043-4335 $$$$ ZINC03852235 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0552 3.4299 0.8016 C 0 0 0 0 0 0 -0.0349 3.0339 -0.1028 O 0 0 0 0 0 0 0.2803 1.6951 -0.1803 C 0 0 0 0 0 0 1.3258 1.3344 -1.0517 C 0 0 0 0 0 0 1.7154 -0.0108 -1.1950 C 0 0 0 0 0 0 1.0669 -1.0261 -0.4605 C 0 0 0 0 0 0 0.0134 -0.6702 0.4057 C 0 0 0 0 0 0 -0.3776 0.6754 0.5502 C 0 0 0 0 0 0 1.4278 -2.4477 -0.5914 C 0 0 0 0 0 0 2.6410 -3.0449 -0.5756 C 0 0 0 0 0 0 3.9509 -2.4313 -0.3010 C 0 0 0 0 0 0 4.1610 -1.2375 -0.0879 O 0 0 0 0 0 0 4.9486 -3.3391 -0.3078 N 0 0 0 0 0 0 4.5754 -4.5748 -0.6343 C 0 0 0 0 0 0 5.3479 -5.5196 -0.7938 O 0 0 0 0 0 0 2.8706 -4.7682 -0.8532 S 0 0 0 0 0 0 6.3590 -2.9662 -0.1196 C 0 0 0 0 0 0 6.7546 -3.0444 1.3586 C 0 0 0 0 0 0 5.9658 -3.5081 2.1828 O 0 0 0 0 0 0 7.9810 -2.5874 1.6483 N 0 0 0 0 0 0 8.6687 -2.5048 2.8851 C 0 0 0 0 0 0 8.1495 -2.9206 4.1347 C 0 0 0 0 0 0 8.9285 -2.7883 5.3007 C 0 0 0 0 0 0 10.2245 -2.2428 5.2284 C 0 0 0 0 0 0 10.7452 -1.8278 3.9880 C 0 0 0 0 0 0 9.9681 -1.9591 2.8199 C 0 0 0 0 0 0 10.4678 -1.5579 1.6110 O 0 0 0 0 0 0 -1.1699 4.5130 0.7622 H 0 0 0 0 0 0 -2.0161 2.9870 0.5368 H 0 0 0 0 0 0 -0.8034 3.1624 1.8288 H 0 0 0 0 0 0 1.8368 2.1012 -1.6149 H 0 0 0 0 0 0 2.5192 -0.2533 -1.8740 H 0 0 0 0 0 0 -0.5003 -1.4322 0.9735 H 0 0 0 0 0 0 -1.1856 0.8987 1.2292 H 0 0 0 0 0 0 0.5840 -3.0890 -0.7992 H 0 0 0 0 0 0 7.0184 -3.6198 -0.6930 H 0 0 0 0 0 0 6.5459 -1.9560 -0.4877 H 0 0 0 0 0 0 8.5338 -2.2307 0.8819 H 0 0 0 0 0 0 7.1606 -3.3422 4.2266 H 0 0 0 0 0 0 8.5269 -3.1072 6.2518 H 0 0 0 0 0 0 10.8183 -2.1432 6.1255 H 0 0 0 0 0 0 11.7404 -1.4112 3.9466 H 0 0 0 0 0 0 11.3402 -1.2003 1.6749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC03852235 > -39.0457 > 8.78547e-05 > 1 > ZINC03852235-4336 $$$$ ZINC03852238 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.0764 10.2410 8.1472 C 0 0 0 0 0 0 -4.5314 9.2141 7.3335 O 0 0 0 0 0 0 -4.7454 9.2690 5.9716 C 0 0 0 0 0 0 -5.4919 10.2913 5.3355 C 0 0 0 0 0 0 -5.6670 10.2876 3.9397 C 0 0 0 0 0 0 -5.1060 9.2659 3.1509 C 0 0 0 0 0 0 -4.3743 8.2399 3.7856 C 0 0 0 0 0 0 -4.1768 8.2387 5.1886 C 0 0 0 0 0 0 -3.4550 7.2677 5.8520 O 0 0 0 0 0 0 -2.6724 6.3688 5.0795 C 0 0 0 0 0 0 -5.3203 9.2964 1.6927 C 0 0 0 0 0 0 -4.4616 9.0347 0.6810 C 0 0 0 0 0 0 -3.0145 8.7794 0.7650 C 0 0 0 0 0 0 -2.3196 8.8711 1.7772 O 0 0 0 0 0 0 -2.4867 8.4479 -0.4306 N 0 0 0 0 0 0 -3.3258 8.5620 -1.4579 C 0 0 0 0 0 0 -3.0117 8.3998 -2.6367 O 0 0 0 0 0 0 -4.9403 8.9994 -1.0131 S 0 0 0 0 0 0 -1.0567 8.1497 -0.6026 C 0 0 0 0 0 0 -0.7790 6.6637 -0.3538 C 0 0 0 0 0 0 -1.7169 5.8728 -0.2458 O 0 0 0 0 0 0 0.5171 6.3254 -0.2524 N 0 0 0 0 0 0 1.0956 5.0455 -0.0251 C 0 0 0 0 0 0 2.4217 5.0118 0.4582 C 0 0 0 0 0 0 3.0667 3.7815 0.6901 C 0 0 0 0 0 0 2.3939 2.5725 0.4335 C 0 0 0 0 0 0 1.0768 2.5930 -0.0593 C 0 0 0 0 0 0 0.4298 3.8233 -0.2936 C 0 0 0 0 0 0 0.4361 1.4157 -0.3105 O 0 0 0 0 0 0 -4.8124 10.0517 9.1876 H 0 0 0 0 0 0 -4.6742 11.2186 7.8782 H 0 0 0 0 0 0 -6.1650 10.2652 8.0830 H 0 0 0 0 0 0 -5.9397 11.0951 5.8980 H 0 0 0 0 0 0 -6.2357 11.0809 3.4768 H 0 0 0 0 0 0 -3.9676 7.4481 3.1772 H 0 0 0 0 0 0 -3.3009 5.6958 4.4953 H 0 0 0 0 0 0 -1.9922 6.8998 4.4114 H 0 0 0 0 0 0 -2.0667 5.7558 5.7466 H 0 0 0 0 0 0 -6.3475 9.4755 1.4106 H 0 0 0 0 0 0 -0.4538 8.7528 0.0784 H 0 0 0 0 0 0 -0.7162 8.4033 -1.6080 H 0 0 0 0 0 0 1.1653 7.0954 -0.2857 H 0 0 0 0 0 0 2.9559 5.9281 0.6637 H 0 0 0 0 0 0 4.0790 3.7627 1.0663 H 0 0 0 0 0 0 2.8879 1.6282 0.6119 H 0 0 0 0 0 0 -0.5744 3.8162 -0.6883 H 0 0 0 0 0 0 -0.4562 1.5302 -0.6004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03852238 > -16.6085 > 5.39353e-05 > 1 > ZINC03852238-4337 $$$$ ZINC03852330 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.2143 1.0423 -0.2082 C 0 0 0 0 0 0 -1.5173 1.6167 1.1647 C 0 0 0 0 0 0 -2.0635 1.0247 2.2352 C 0 0 0 0 0 0 -2.0313 1.9503 3.3497 C 0 0 0 0 0 0 -2.3753 1.7249 4.5108 O 0 0 0 0 0 0 -1.4820 3.0857 2.8582 N 0 0 0 0 0 0 -1.1431 2.8914 1.5104 N 0 0 0 0 0 0 0.1352 3.4881 1.1270 C 0 0 0 0 0 0 -1.5082 4.3745 3.4701 C 0 0 0 0 0 0 -1.1785 4.5371 4.8357 C 0 0 0 0 0 0 -1.1867 5.8170 5.4237 C 0 0 0 0 0 0 -1.5206 6.9461 4.6519 C 0 0 0 0 0 0 -1.8473 6.7945 3.2910 C 0 0 0 0 0 0 -1.8394 5.5149 2.7023 C 0 0 0 0 0 0 -2.5280 -0.2841 2.3771 N 0 0 0 0 0 0 -3.5845 -0.8686 1.7617 C 0 0 0 0 0 0 -4.6219 -0.1466 0.6672 S 0 0 0 0 0 0 -3.6954 -2.1433 2.2105 N 0 0 0 0 0 0 -4.7459 -3.0737 1.8023 C 0 0 0 0 0 0 -4.5652 -4.4374 2.4812 C 0 0 0 0 0 0 -5.6615 -5.4347 2.0787 C 0 0 0 0 0 0 -5.4725 -6.7188 2.7230 N 0 0 0 0 0 0 -4.5581 -7.7042 2.3712 C 0 0 0 0 0 0 -4.7355 -8.7420 3.2577 C 0 0 0 0 0 0 -5.7477 -8.4163 4.1563 N 0 0 0 0 0 0 -6.1401 -7.2074 3.7781 C 0 0 0 0 0 0 -2.1384 0.8469 -0.7507 H 0 0 0 0 0 0 -0.6713 0.1022 -0.1129 H 0 0 0 0 0 0 -0.6194 1.7231 -0.8157 H 0 0 0 0 0 0 0.8460 2.7188 0.8235 H 0 0 0 0 0 0 -0.0115 4.1615 0.2822 H 0 0 0 0 0 0 0.5996 4.0573 1.9332 H 0 0 0 0 0 0 -0.9193 3.6805 5.4414 H 0 0 0 0 0 0 -0.9387 5.9306 6.4691 H 0 0 0 0 0 0 -1.5298 7.9273 5.1048 H 0 0 0 0 0 0 -2.1087 7.6593 2.6985 H 0 0 0 0 0 0 -2.1009 5.4106 1.6591 H 0 0 0 0 0 0 -2.1707 -0.7398 3.2004 H 0 0 0 0 0 0 -3.0125 -2.4871 2.8662 H 0 0 0 0 0 0 -5.7198 -2.6536 2.0604 H 0 0 0 0 0 0 -4.7244 -3.1922 0.7173 H 0 0 0 0 0 0 -3.5888 -4.8493 2.2214 H 0 0 0 0 0 0 -4.5734 -4.3130 3.5652 H 0 0 0 0 0 0 -6.6467 -5.0488 2.3455 H 0 0 0 0 0 0 -5.6641 -5.5887 0.9988 H 0 0 0 0 0 0 -3.8738 -7.5954 1.5428 H 0 0 0 0 0 0 -4.2185 -9.6893 3.3180 H 0 0 0 0 0 0 -6.9272 -6.6654 4.2828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 48 1 0 0 0 M END > ZINC03852330 > 29.1925 > 6.9626e-05 > 1 > ZINC03852330-4338 $$$$ ZINC03852330 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2425 1.2360 -0.6313 C 0 0 0 0 0 0 -1.6544 1.1474 0.8250 C 0 0 0 0 0 0 -2.2482 0.1381 1.4661 C 0 0 0 0 0 0 -2.4228 0.5153 2.8650 C 0 0 0 0 0 0 -2.8438 -0.1856 3.7939 O 0 0 0 0 0 0 -1.9469 1.7785 2.9521 N 0 0 0 0 0 0 -1.4700 2.1862 1.6998 N 0 0 0 0 0 0 -0.2710 3.0202 1.7613 C 0 0 0 0 0 0 -2.1367 2.6819 4.0366 C 0 0 0 0 0 0 -1.8159 2.2990 5.3589 C 0 0 0 0 0 0 -1.9881 3.2061 6.4228 C 0 0 0 0 0 0 -2.4792 4.5016 6.1723 C 0 0 0 0 0 0 -2.7970 4.8911 4.8573 C 0 0 0 0 0 0 -2.6240 3.9858 3.7924 C 0 0 0 0 0 0 -2.5797 -1.1000 0.9037 N 0 0 0 0 0 0 -3.8120 -1.6594 0.8086 C 0 0 0 0 0 0 -5.2584 -0.8723 1.0999 S 0 0 0 0 0 0 -3.6828 -2.9559 0.4229 N 0 0 0 0 0 0 -4.7812 -3.8656 0.0676 C 0 0 0 0 0 0 -4.8387 -5.1357 0.9445 C 0 0 0 0 0 0 -5.4487 -4.9604 2.3529 C 0 0 0 0 0 0 -4.5630 -4.2584 3.2880 N 0 0 0 0 0 0 -3.3672 -4.7052 3.7948 C 0 0 0 0 0 0 -2.8623 -3.6857 4.5627 C 0 0 0 0 0 0 -4.8379 -3.0415 3.7757 C 0 0 0 0 0 0 -2.0701 0.9311 -1.2729 H 0 0 0 0 0 0 -0.3930 0.5829 -0.8308 H 0 0 0 0 0 0 -0.9687 2.2540 -0.9096 H 0 0 0 0 0 0 0.3926 2.8264 0.9184 H 0 0 0 0 0 0 -0.5443 4.0753 1.7309 H 0 0 0 0 0 0 0.3005 2.8441 2.6739 H 0 0 0 0 0 0 -1.4304 1.3114 5.5644 H 0 0 0 0 0 0 -1.7407 2.9114 7.4326 H 0 0 0 0 0 0 -2.6113 5.1983 6.9886 H 0 0 0 0 0 0 -3.1745 5.8856 4.6653 H 0 0 0 0 0 0 -2.8763 4.2947 2.7879 H 0 0 0 0 0 0 -1.8089 -1.5675 0.4563 H 0 0 0 0 0 0 -2.7543 -3.3013 0.2340 H 0 0 0 0 0 0 -5.7585 -3.3828 0.0493 H 0 0 0 0 0 0 -4.6038 -4.1688 -0.9655 H 0 0 0 0 0 0 -5.4618 -5.8586 0.4150 H 0 0 0 0 0 0 -3.8543 -5.6013 1.0050 H 0 0 0 0 0 0 -6.4006 -4.4289 2.2933 H 0 0 0 0 0 0 -5.6652 -5.9371 2.7884 H 0 0 0 0 0 0 -2.9615 -5.6812 3.5585 H 0 0 0 0 0 0 -1.9328 -3.5982 5.1122 H 0 0 0 0 0 0 -5.6978 -2.4315 3.5452 H 0 0 0 0 0 0 -3.7780 -2.6695 4.4993 N 0 3 0 0 0 0 -3.6134 -1.7080 4.8062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 48 1 0 0 0 25 47 1 0 0 0 25 48 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03852330 > 44.9347 > 7.58437e-05 > 1 > ZINC03852330-4339 $$$$ ZINC03852394 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.7275 10.8538 -2.2013 C 0 0 0 0 0 0 5.3587 9.5682 -1.4739 C 0 0 0 0 0 0 5.6603 9.4423 -0.2904 O 0 0 0 0 0 0 4.6990 8.6525 -2.2041 N 0 0 0 0 0 0 4.2251 7.3669 -1.8233 C 0 0 0 0 0 0 3.2485 6.7682 -2.6478 C 0 0 0 0 0 0 2.7408 5.4901 -2.3476 C 0 0 0 0 0 0 3.2144 4.7872 -1.2184 C 0 0 0 0 0 0 4.1969 5.3774 -0.3933 C 0 0 0 0 0 0 4.7030 6.6552 -0.6966 C 0 0 0 0 0 0 2.6960 3.4938 -0.9048 N 0 0 0 0 0 0 1.5306 3.3762 -0.2240 C 0 0 0 0 0 0 0.8401 4.3479 0.0841 O 0 0 0 0 0 0 1.2013 1.9788 0.0565 C 0 0 0 0 0 0 0.1375 1.4779 0.7260 C 0 0 0 0 0 0 -0.9350 2.1603 1.4734 C 0 0 0 0 0 0 -2.2544 1.6793 1.3396 C 0 0 0 0 0 0 -3.3131 2.2934 2.0339 C 0 0 0 0 0 0 -3.0558 3.3985 2.8627 C 0 0 0 0 0 0 -1.7501 3.9010 3.0124 C 0 0 0 0 0 0 -0.6898 3.2628 2.3236 C 0 0 0 0 0 0 -1.5975 4.9947 3.8395 O 0 0 0 0 0 0 -0.3476 5.6702 3.8126 C 0 0 0 0 0 0 -4.0686 4.0083 3.5354 O 0 0 0 0 0 0 2.4254 0.9819 -0.6963 S 0 0 0 0 0 0 3.3287 2.3452 -1.2658 C 0 0 0 0 0 0 4.7454 2.1530 -2.1312 S 0 0 0 0 0 0 4.8310 11.3773 -2.5329 H 0 0 0 0 0 0 6.2821 11.5183 -1.5379 H 0 0 0 0 0 0 6.3543 10.6394 -3.0668 H 0 0 0 0 0 0 4.4705 8.9368 -3.1424 H 0 0 0 0 0 0 2.8706 7.2879 -3.5159 H 0 0 0 0 0 0 1.9842 5.0563 -2.9856 H 0 0 0 0 0 0 4.5742 4.8559 0.4743 H 0 0 0 0 0 0 5.4646 7.0666 -0.0514 H 0 0 0 0 0 0 0.0850 0.4006 0.7922 H 0 0 0 0 0 0 -2.4650 0.8355 0.6988 H 0 0 0 0 0 0 -4.3221 1.9229 1.9282 H 0 0 0 0 0 0 0.3235 3.6107 2.4409 H 0 0 0 0 0 0 -0.0721 5.9651 2.7985 H 0 0 0 0 0 0 -0.4147 6.5776 4.4125 H 0 0 0 0 0 0 0.4459 5.0537 4.2365 H 0 0 0 0 0 0 -3.7010 4.7326 4.0244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03852394 > 24.4144 > 5.79618e-05 > 1 > ZINC03852394-4340 $$$$ ZINC03852397 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5322 -0.3610 -1.6036 C 0 0 0 0 0 0 -2.1532 0.1001 -1.1290 C 0 0 0 0 0 0 -2.3256 1.2371 -0.2960 O 0 0 0 0 0 0 -1.2010 1.8211 0.2510 C 0 0 0 0 0 0 0.1266 1.3727 0.0401 C 0 0 0 0 0 0 1.2216 2.0329 0.6405 C 0 0 0 0 0 0 0.9777 3.1577 1.4607 C 0 0 0 0 0 0 -0.3365 3.6104 1.6775 C 0 0 0 0 0 0 -1.4145 2.9429 1.0727 C 0 0 0 0 0 0 -2.6903 3.3696 1.2727 O 0 0 0 0 0 0 2.5777 1.5303 0.3572 C 0 0 0 0 0 0 3.7290 2.2299 0.2549 C 0 0 0 0 0 0 5.0178 1.6009 0.0057 C 0 0 0 0 0 0 5.1828 0.3836 -0.0987 O 0 0 0 0 0 0 6.0184 2.5075 -0.0940 N 0 0 0 0 0 0 5.6866 3.8201 0.0440 C 0 0 0 0 0 0 6.6769 5.1646 -0.0155 S 0 0 0 0 0 0 3.9809 3.9639 0.3158 S 0 0 0 0 0 0 7.3551 2.0731 -0.3441 C 0 0 0 0 0 0 7.7841 1.8260 -1.6663 C 0 0 0 0 0 0 9.1005 1.3948 -1.9160 C 0 0 0 0 0 0 10.0096 1.2085 -0.8463 C 0 0 0 0 0 0 9.5694 1.4441 0.4739 C 0 0 0 0 0 0 8.2531 1.8740 0.7271 C 0 0 0 0 0 0 11.3505 0.7626 -1.0116 N 0 0 0 0 0 0 12.1027 0.6987 -2.1240 C 0 0 0 0 0 0 11.7402 1.0468 -3.2439 O 0 0 0 0 0 0 13.5146 0.1607 -1.9360 C 0 0 0 0 0 0 -4.0347 0.4254 -2.1671 H 0 0 0 0 0 0 -3.4505 -1.2355 -2.2491 H 0 0 0 0 0 0 -4.1676 -0.6268 -0.7585 H 0 0 0 0 0 0 -1.5332 0.3496 -1.9915 H 0 0 0 0 0 0 -1.6664 -0.7063 -0.5781 H 0 0 0 0 0 0 0.3279 0.5197 -0.5892 H 0 0 0 0 0 0 1.7861 3.6741 1.9538 H 0 0 0 0 0 0 -0.5204 4.4665 2.3100 H 0 0 0 0 0 0 -3.2733 2.7993 0.7893 H 0 0 0 0 0 0 2.6446 0.4531 0.2708 H 0 0 0 0 0 0 7.1089 1.9611 -2.4988 H 0 0 0 0 0 0 9.3850 1.2069 -2.9401 H 0 0 0 0 0 0 10.2399 1.3023 1.3086 H 0 0 0 0 0 0 7.9401 2.0519 1.7458 H 0 0 0 0 0 0 11.8194 0.4865 -0.1648 H 0 0 0 0 0 0 13.4898 -0.8487 -1.5257 H 0 0 0 0 0 0 14.0364 0.1246 -2.8929 H 0 0 0 0 0 0 14.0834 0.8035 -1.2643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03852397 > 18.6991 > 9.09724e-05 > 1 > ZINC03852397-4341 $$$$ ZINC03852784 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6254 -1.3020 -0.2884 C 0 0 0 0 0 0 -2.5043 -0.2756 -0.3749 C 0 0 0 0 0 0 -2.7592 0.8596 -0.7657 O 0 0 0 0 0 0 -1.2825 -0.7114 -0.0233 N 0 0 0 0 0 0 -0.0510 0.0014 0.0084 C 0 0 0 0 0 0 1.1358 -0.7600 -0.0105 C 0 0 0 0 0 0 2.3893 -0.1234 0.0396 C 0 0 0 0 0 0 2.4697 1.2794 0.1172 C 0 0 0 0 0 0 1.2918 2.0610 0.1486 C 0 0 0 0 0 0 0.0389 1.4128 0.1000 C 0 0 0 0 0 0 1.3042 3.4082 0.2364 N 0 0 0 0 0 0 2.3893 4.2787 0.2448 C 0 0 0 0 0 0 2.3422 5.6137 0.4508 C 0 0 0 0 0 0 3.4436 6.5430 0.4508 C 0 0 0 0 0 0 4.7343 6.2731 0.1920 C 0 0 0 0 0 0 2.9246 7.7741 0.7364 N 0 0 0 0 0 0 3.2876 8.5832 0.2537 H 0 0 0 0 0 0 1.5424 7.6739 0.8672 N 0 0 0 0 0 0 1.1330 6.3898 0.7152 C 0 0 0 0 0 0 -0.0273 5.9779 0.7904 O 0 0 0 0 0 0 0.7569 8.8274 1.1591 C 0 0 0 0 0 0 -0.5682 8.9612 0.6795 C 0 0 0 0 0 0 -1.3173 10.1201 0.9625 C 0 0 0 0 0 0 -0.7501 11.1592 1.7226 C 0 0 0 0 0 0 0.5682 11.0396 2.1995 C 0 0 0 0 0 0 1.3193 9.8816 1.9170 C 0 0 0 0 0 0 -1.6668 12.5783 2.0674 Cl 0 0 0 0 0 0 -3.7140 -1.6899 0.7263 H 0 0 0 0 0 0 -4.5778 -0.8455 -0.5605 H 0 0 0 0 0 0 -3.4399 -2.1311 -0.9710 H 0 0 0 0 0 0 -1.2244 -1.6908 0.2026 H 0 0 0 0 0 0 1.0977 -1.8380 -0.0701 H 0 0 0 0 0 0 3.2947 -0.7118 0.0209 H 0 0 0 0 0 0 3.4478 1.7307 0.1625 H 0 0 0 0 0 0 -0.8551 2.0168 0.1408 H 0 0 0 0 0 0 0.3953 3.8508 0.3487 H 0 0 0 0 0 0 3.3376 3.8088 0.0463 H 0 0 0 0 0 0 5.0680 5.2720 -0.0386 H 0 0 0 0 0 0 5.4858 7.0487 0.2106 H 0 0 0 0 0 0 -1.0233 8.1794 0.0884 H 0 0 0 0 0 0 -2.3291 10.2117 0.5954 H 0 0 0 0 0 0 1.0008 11.8368 2.7859 H 0 0 0 0 0 0 2.3249 9.8033 2.3036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03852784 > 54.2531 > 9.61425e-05 > 1 > ZINC03852784-4342 $$$$ ZINC03852787 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4706 12.1237 -0.6195 C 0 0 0 0 0 0 0.0909 10.6493 -0.6197 C 0 0 0 0 0 0 0.8922 9.8238 -1.0467 O 0 0 0 0 0 0 -1.1365 10.3604 -0.1545 N 0 0 0 0 0 0 -1.7708 9.0930 -0.0227 C 0 0 0 0 0 0 -3.1771 9.0839 0.0811 C 0 0 0 0 0 0 -3.8705 7.8695 0.2348 C 0 0 0 0 0 0 -3.1655 6.6531 0.2944 C 0 0 0 0 0 0 -1.7545 6.6407 0.2029 C 0 0 0 0 0 0 -1.0679 7.8646 0.0510 C 0 0 0 0 0 0 -1.0230 5.5078 0.2680 N 0 0 0 0 0 0 -1.4541 4.1883 0.3588 C 0 0 0 0 0 0 -0.6732 3.1027 0.5556 C 0 0 0 0 0 0 -1.0878 1.7253 0.6427 C 0 0 0 0 0 0 -2.3441 1.2506 0.5986 C 0 0 0 0 0 0 0.0447 0.9797 0.8110 N 0 0 0 0 0 0 0.0238 0.1861 1.4349 H 0 0 0 0 0 0 1.1477 1.8251 0.8846 N 0 0 0 0 0 0 0.7779 3.1199 0.7248 C 0 0 0 0 0 0 1.5282 4.0987 0.7200 O 0 0 0 0 0 0 2.4578 1.2934 1.0679 C 0 0 0 0 0 0 2.7699 0.0137 0.5513 C 0 0 0 0 0 0 4.0512 -0.5407 0.7392 C 0 0 0 0 0 0 5.0308 0.1759 1.4522 C 0 0 0 0 0 0 4.7291 1.4465 1.9765 C 0 0 0 0 0 0 3.4494 2.0023 1.7873 C 0 0 0 0 0 0 5.9277 2.3180 2.8588 Cl 0 0 0 0 0 0 0.4156 12.5348 0.3884 H 0 0 0 0 0 0 1.4913 12.2512 -0.9818 H 0 0 0 0 0 0 -0.1935 12.6908 -1.2716 H 0 0 0 0 0 0 -1.7015 11.1572 0.0893 H 0 0 0 0 0 0 -3.7386 10.0058 0.0375 H 0 0 0 0 0 0 -4.9478 7.8688 0.3098 H 0 0 0 0 0 0 -3.7305 5.7438 0.4215 H 0 0 0 0 0 0 0.0104 7.8465 -0.0017 H 0 0 0 0 0 0 -0.0141 5.6351 0.2889 H 0 0 0 0 0 0 -2.5156 4.0584 0.2326 H 0 0 0 0 0 0 -2.5492 0.1933 0.6805 H 0 0 0 0 0 0 -3.1929 1.9069 0.4735 H 0 0 0 0 0 0 2.0342 -0.5445 -0.0097 H 0 0 0 0 0 0 4.2844 -1.5142 0.3329 H 0 0 0 0 0 0 6.0148 -0.2456 1.5980 H 0 0 0 0 0 0 3.2398 2.9765 2.2045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03852787 > 55.6434 > 6.98788e-05 > 1 > ZINC03852787-4343 $$$$ ZINC03852791 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6289 -1.3030 -0.2590 C 0 0 0 0 0 0 -2.5105 -0.2746 -0.3565 C 0 0 0 0 0 0 -2.7729 0.8627 -0.7363 O 0 0 0 0 0 0 -1.2829 -0.7108 -0.0264 N 0 0 0 0 0 0 -0.0520 0.0035 -0.0093 C 0 0 0 0 0 0 1.1354 -0.7561 -0.0515 C 0 0 0 0 0 0 2.3887 -0.1181 -0.0167 C 0 0 0 0 0 0 2.4684 1.2844 0.0684 C 0 0 0 0 0 0 1.2901 2.0641 0.1230 C 0 0 0 0 0 0 0.0375 1.4144 0.0897 C 0 0 0 0 0 0 1.3021 3.4107 0.2191 N 0 0 0 0 0 0 2.3862 4.2826 0.2159 C 0 0 0 0 0 0 2.3407 5.6162 0.4316 C 0 0 0 0 0 0 3.4408 6.5469 0.4202 C 0 0 0 0 0 0 4.7274 6.2805 0.1388 C 0 0 0 0 0 0 2.9249 7.7754 0.7224 N 0 0 0 0 0 0 3.2792 8.5881 0.2393 H 0 0 0 0 0 0 1.5451 7.6725 0.8747 N 0 0 0 0 0 0 1.1349 6.3889 0.7206 C 0 0 0 0 0 0 -0.0235 5.9749 0.8117 O 0 0 0 0 0 0 0.7631 8.8230 1.1871 C 0 0 0 0 0 0 -0.5701 8.9580 0.7305 C 0 0 0 0 0 0 -1.3157 10.1143 1.0334 C 0 0 0 0 0 0 -0.7371 11.1488 1.7904 C 0 0 0 0 0 0 0.5886 11.0282 2.2445 C 0 0 0 0 0 0 1.3367 9.8731 1.9425 C 0 0 0 0 0 0 -1.4530 12.2599 2.0796 F 0 0 0 0 0 0 -3.7013 -1.6973 0.7546 H 0 0 0 0 0 0 -4.5859 -0.8461 -0.5135 H 0 0 0 0 0 0 -3.4529 -2.1276 -0.9495 H 0 0 0 0 0 0 -1.2200 -1.6915 0.1925 H 0 0 0 0 0 0 1.0977 -1.8338 -0.1173 H 0 0 0 0 0 0 3.2944 -0.7051 -0.0532 H 0 0 0 0 0 0 3.4465 1.7367 0.1015 H 0 0 0 0 0 0 -0.8566 2.0169 0.1482 H 0 0 0 0 0 0 0.3946 3.8513 0.3488 H 0 0 0 0 0 0 3.3317 3.8154 -0.0009 H 0 0 0 0 0 0 5.0587 5.2814 -0.1038 H 0 0 0 0 0 0 5.4782 7.0570 0.1506 H 0 0 0 0 0 0 -1.0344 8.1796 0.1420 H 0 0 0 0 0 0 -2.3335 10.2099 0.6853 H 0 0 0 0 0 0 1.0269 11.8238 2.8284 H 0 0 0 0 0 0 2.3485 9.7940 2.3119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03852791 > 53.6256 > 0.000124568 > 1 > ZINC03852791-4344 $$$$ ZINC03852837 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.3185 8.3319 0.1202 C 0 0 0 0 0 0 -8.2572 9.4354 0.1126 C 0 0 0 0 0 0 -6.9711 8.8419 0.0974 O 0 0 0 0 0 0 -5.8782 9.6269 0.0886 C 0 0 0 0 0 0 -5.9175 10.8581 0.0931 O 0 0 0 0 0 0 -4.6185 8.8786 0.0732 C 0 0 0 0 0 0 -3.3208 9.3460 0.0615 C 0 0 0 0 0 0 -2.3615 8.3255 0.0482 N 0 0 0 0 0 0 -2.9140 7.1128 0.0496 C 0 0 0 0 0 0 -4.6739 7.1273 0.0676 S 0 0 0 0 0 0 -2.0558 5.9952 0.0371 N 0 0 0 0 0 0 -2.3890 4.6963 0.0356 C 0 0 0 0 0 0 -3.5464 4.2811 0.0451 O 0 0 0 0 0 0 -1.2119 3.7217 0.0207 C 0 0 0 0 0 0 -1.6758 1.9612 0.0215 S 0 0 0 0 0 0 -0.0707 1.2594 0.0031 C 0 0 0 0 0 0 0.0707 -0.0729 -0.0019 N 0 0 0 0 0 0 -0.7063 -0.7117 0.0043 H 0 0 0 0 0 0 1.4264 -0.3415 -0.0166 C 0 0 0 0 0 0 2.1950 -1.5188 -0.0276 C 0 0 0 0 0 0 3.6005 -1.4130 -0.0417 C 0 0 0 0 0 0 4.2168 -0.1431 -0.0446 C 0 0 0 0 0 0 3.4343 1.0321 -0.0334 C 0 0 0 0 0 0 2.0263 0.9520 -0.0192 C 0 0 0 0 0 0 1.0681 1.9516 -0.0067 N 0 0 0 0 0 0 -2.8549 10.7715 0.0617 C 0 0 0 0 0 0 -9.2326 7.7003 -0.7644 H 0 0 0 0 0 0 -9.2142 7.6947 0.9987 H 0 0 0 0 0 0 -10.3217 8.7578 0.1320 H 0 0 0 0 0 0 -8.3633 10.0668 0.9960 H 0 0 0 0 0 0 -8.3816 10.0724 -0.7643 H 0 0 0 0 0 0 -1.0747 6.2180 0.0283 H 0 0 0 0 0 0 -0.5880 3.9155 0.8938 H 0 0 0 0 0 0 -0.6068 3.9197 -0.8645 H 0 0 0 0 0 0 1.7219 -2.4891 -0.0253 H 0 0 0 0 0 0 4.2106 -2.3068 -0.0503 H 0 0 0 0 0 0 5.2959 -0.0700 -0.0554 H 0 0 0 0 0 0 3.9034 2.0034 -0.0356 H 0 0 0 0 0 0 -3.2092 11.3002 0.9467 H 0 0 0 0 0 0 -1.7670 10.8421 0.0508 H 0 0 0 0 0 0 -3.2272 11.3063 -0.8122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03852837 > -54.9455 > 0.000159277 > 1 > ZINC03852837-4345 $$$$ ZINC03852837 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.2003 5.9268 0.1041 C 0 0 0 0 0 0 -7.4859 6.6820 1.2322 C 0 0 0 0 0 0 -6.1207 6.9041 0.9050 O 0 0 0 0 0 0 -5.7505 8.0196 0.2417 C 0 0 0 0 0 0 -6.5340 8.8926 -0.1304 O 0 0 0 0 0 0 -4.3081 8.1014 -0.0070 C 0 0 0 0 0 0 -3.5851 9.0904 -0.6421 C 0 0 0 0 0 0 -2.2101 8.8259 -0.6940 N 0 0 0 0 0 0 -1.8966 7.6711 -0.1133 C 0 0 0 0 0 0 -3.2748 6.8004 0.5489 S 0 0 0 0 0 0 -0.5396 7.2903 -0.0953 N 0 0 0 0 0 0 -0.0051 6.1695 0.4067 C 0 0 0 0 0 0 -0.6485 5.2404 0.8998 O 0 0 0 0 0 0 1.5114 6.0184 0.2992 C 0 0 0 0 0 0 2.0236 4.8559 -1.0070 S 0 0 0 0 0 0 1.4852 3.2374 -0.5544 C 0 0 0 0 0 0 0.4445 2.9130 0.2526 N 0 0 0 0 0 0 -0.1632 3.6265 0.6721 H 0 0 0 0 0 0 0.3398 1.5300 0.3518 C 0 0 0 0 0 0 -0.5503 0.7184 1.0481 C 0 0 0 0 0 0 -0.3645 -0.6755 0.9212 C 0 0 0 0 0 0 0.6718 -1.2108 0.1266 C 0 0 0 0 0 0 1.5681 -0.3764 -0.5772 C 0 0 0 0 0 0 1.3755 0.9961 -0.4445 C 0 0 0 0 0 0 -4.0986 10.3607 -1.2531 C 0 0 0 0 0 0 -8.2064 6.5082 -0.8184 H 0 0 0 0 0 0 -7.7146 4.9727 -0.1004 H 0 0 0 0 0 0 -9.2371 5.7235 0.3725 H 0 0 0 0 0 0 -7.5223 6.0886 2.1458 H 0 0 0 0 0 0 -7.9972 7.6205 1.4535 H 0 0 0 0 0 0 0.0816 7.9671 -0.5105 H 0 0 0 0 0 0 1.9032 5.6740 1.2571 H 0 0 0 0 0 0 1.9739 6.9873 0.1065 H 0 0 0 0 0 0 -1.3498 1.1166 1.6596 H 0 0 0 0 0 0 -1.0313 -1.3517 1.4439 H 0 0 0 0 0 0 0.7779 -2.2873 0.0566 H 0 0 0 0 0 0 2.3550 -0.8059 -1.1830 H 0 0 0 0 0 0 -4.6017 10.9795 -0.5097 H 0 0 0 0 0 0 -3.2951 10.9574 -1.6856 H 0 0 0 0 0 0 -4.8165 10.1537 -2.0470 H 0 0 0 0 0 0 2.0561 2.0840 -0.9896 N 0 3 0 0 0 0 2.8504 2.0597 -1.6159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 41 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03852837 > -33.4488 > 0.000125204 > 1 > ZINC03852837-4346 $$$$ ZINC03852838 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.3460 6.6747 -4.1861 C 0 0 0 0 0 0 -6.0848 7.1498 -2.7471 C 0 0 0 0 0 0 -5.9552 6.0048 -1.7103 C 0 0 1 0 0 0 -6.7162 5.2558 -1.9286 H 0 0 0 0 0 0 -4.6200 5.2439 -1.7772 C 0 0 0 0 0 0 -3.7929 5.4985 -2.6519 O 0 0 0 0 0 0 -4.4403 4.3195 -0.8172 N 0 0 0 0 0 0 -3.3444 3.4436 -0.5950 C 0 0 0 0 0 0 -3.2190 2.8762 0.6894 C 0 0 0 0 0 0 -2.1696 1.9845 0.9819 C 0 0 0 0 0 0 -1.2310 1.6315 -0.0165 C 0 0 0 0 0 0 -1.3584 2.1982 -1.3017 C 0 0 0 0 0 0 -2.4079 3.0897 -1.5941 C 0 0 0 0 0 0 -0.1332 0.7539 0.2011 N 0 0 0 0 0 0 0.0714 -0.1287 1.1941 C 0 0 0 0 0 0 -0.7087 -0.3454 2.1171 O 0 0 0 0 0 0 1.3741 -0.9135 1.1234 C 0 0 0 0 0 0 -6.2534 6.6298 -0.0179 S 0 0 0 0 0 0 -7.9981 6.8143 -0.0556 C 0 0 0 0 0 0 -8.5858 7.7483 0.7050 N 0 0 0 0 0 0 -8.0816 8.3776 1.3062 H 0 0 0 0 0 0 -9.9474 7.6586 0.4838 C 0 0 0 0 0 0 -11.0696 8.3522 0.9700 C 0 0 0 0 0 0 -12.3497 7.9799 0.5121 C 0 0 0 0 0 0 -12.4928 6.9276 -0.4178 C 0 0 0 0 0 0 -11.3583 6.2382 -0.8983 C 0 0 0 0 0 0 -10.0674 6.5927 -0.4555 C 0 0 0 0 0 0 -8.8281 6.0683 -0.7805 N 0 0 0 0 0 0 -6.4531 7.5247 -4.8602 H 0 0 0 0 0 0 -5.5286 6.0600 -4.5638 H 0 0 0 0 0 0 -7.2628 6.0874 -4.2462 H 0 0 0 0 0 0 -6.9058 7.8075 -2.4629 H 0 0 0 0 0 0 -5.1888 7.7721 -2.7249 H 0 0 0 0 0 0 -5.1661 4.3115 -0.1168 H 0 0 0 0 0 0 -3.9218 3.1253 1.4709 H 0 0 0 0 0 0 -2.1033 1.5902 1.9845 H 0 0 0 0 0 0 -0.6572 1.9502 -2.0846 H 0 0 0 0 0 0 -2.4779 3.4855 -2.5961 H 0 0 0 0 0 0 0.5768 0.7672 -0.5127 H 0 0 0 0 0 0 2.2301 -0.2389 1.1303 H 0 0 0 0 0 0 1.4615 -1.5802 1.9820 H 0 0 0 0 0 0 1.4074 -1.5203 0.2187 H 0 0 0 0 0 0 -10.9594 9.1567 1.6813 H 0 0 0 0 0 0 -13.2269 8.5007 0.8733 H 0 0 0 0 0 0 -13.4783 6.6473 -0.7645 H 0 0 0 0 0 0 -11.4650 5.4333 -1.6089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03852838 > 3_S_18_5_2_4 > -29.6877 > 8.68623e-05 > 1 > 3_S_18_5_2_4 > 3_S_18_5_2_4 > ZINC03852838-4347 $$$$ ZINC03852838 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.1954 4.4460 -4.9406 C 0 0 0 0 0 0 -8.0377 4.6254 -3.6670 C 0 0 0 0 0 0 -7.6484 3.6776 -2.5088 C 0 0 1 0 0 0 -7.6816 2.6583 -2.8970 H 0 0 0 0 0 0 -6.2346 3.9365 -1.9657 C 0 0 0 0 0 0 -5.8894 5.0992 -1.7362 O 0 0 0 0 0 0 -5.4813 2.8580 -1.6998 N 0 0 0 0 0 0 -4.1656 2.8202 -1.1691 C 0 0 0 0 0 0 -3.7953 1.6862 -0.4185 C 0 0 0 0 0 0 -2.5033 1.5840 0.1296 C 0 0 0 0 0 0 -1.5561 2.6153 -0.0706 C 0 0 0 0 0 0 -1.9146 3.7308 -0.8554 C 0 0 0 0 0 0 -3.2092 3.8368 -1.3996 C 0 0 0 0 0 0 -0.2329 2.5616 0.4443 N 0 0 0 0 0 0 0.2065 1.9211 1.5413 C 0 0 0 0 0 0 -0.5112 1.2845 2.3081 O 0 0 0 0 0 0 1.6957 2.0392 1.8340 C 0 0 0 0 0 0 -8.8912 3.7420 -1.1739 S 0 0 0 0 0 0 -8.8938 5.3505 -0.4419 C 0 0 0 0 0 0 -7.8951 6.2689 -0.4575 N 0 0 0 0 0 0 -6.9912 6.0851 -0.9100 H 0 0 0 0 0 0 -8.2880 7.4041 0.2421 C 0 0 0 0 0 0 -7.6289 8.6005 0.5068 C 0 0 0 0 0 0 -8.3382 9.5570 1.2655 C 0 0 0 0 0 0 -9.6474 9.3054 1.7288 C 0 0 0 0 0 0 -10.3054 8.0860 1.4547 C 0 0 0 0 0 0 -9.5963 7.1505 0.7060 C 0 0 0 0 0 0 -7.5504 5.1040 -5.7348 H 0 0 0 0 0 0 -6.1443 4.6834 -4.7708 H 0 0 0 0 0 0 -7.2521 3.4235 -5.3160 H 0 0 0 0 0 0 -9.0828 4.4532 -3.9281 H 0 0 0 0 0 0 -7.9781 5.6664 -3.3478 H 0 0 0 0 0 0 -5.9223 1.9593 -1.8276 H 0 0 0 0 0 0 -4.4960 0.8830 -0.2422 H 0 0 0 0 0 0 -2.2529 0.7006 0.6994 H 0 0 0 0 0 0 -1.2018 4.5211 -1.0409 H 0 0 0 0 0 0 -3.4456 4.7029 -1.9998 H 0 0 0 0 0 0 0.4546 3.1184 -0.0376 H 0 0 0 0 0 0 1.9692 3.0770 2.0237 H 0 0 0 0 0 0 1.9555 1.4541 2.7170 H 0 0 0 0 0 0 2.2840 1.6648 0.9962 H 0 0 0 0 0 0 -6.6245 8.8043 0.1587 H 0 0 0 0 0 0 -7.8691 10.5056 1.4999 H 0 0 0 0 0 0 -10.1552 10.0672 2.3090 H 0 0 0 0 0 0 -11.3085 7.9108 1.8206 H 0 0 0 0 0 0 -9.9308 5.8709 0.2654 N 0 3 0 0 0 0 -10.7962 5.3730 0.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03852838 > 3_S_18_5_2_4 > -9.29211 > 0.000102669 > 1 > 3_S_18_5_2_4 > 3_S_18_5_2_4 > ZINC03852838-4348 $$$$ ZINC03852839 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9676 3.7949 1.3225 C 0 0 0 0 0 0 1.2402 5.1302 1.5498 C 0 0 0 0 0 0 0.4566 5.6300 0.3146 C 0 0 2 0 0 0 1.1392 5.5864 -0.5349 H 0 0 0 0 0 0 0.0125 7.0958 0.4831 C 0 0 0 0 0 0 -0.2049 7.5482 1.6068 O 0 0 0 0 0 0 -0.1232 7.8015 -0.6515 N 0 0 0 0 0 0 -0.5306 9.1474 -0.8413 C 0 0 0 0 0 0 -1.0182 9.5015 -2.1156 C 0 0 0 0 0 0 -1.4267 10.8208 -2.3867 C 0 0 0 0 0 0 -1.3386 11.8171 -1.3856 C 0 0 0 0 0 0 -0.8490 11.4615 -0.1114 C 0 0 0 0 0 0 -0.4406 10.1419 0.1598 C 0 0 0 0 0 0 -1.7464 13.1667 -1.5722 N 0 0 0 0 0 0 -1.9632 13.8432 -2.7133 C 0 0 0 0 0 0 -1.8185 13.3854 -3.8433 O 0 0 0 0 0 0 -2.4029 15.2917 -2.5501 C 0 0 0 0 0 0 -0.9592 4.5279 -0.0316 S 0 0 0 0 0 0 -1.4015 5.0491 -1.6500 C 0 0 0 0 0 0 -2.6492 4.8483 -2.0938 N 0 0 0 0 0 0 -3.3704 4.4100 -1.5453 H 0 0 0 0 0 0 -2.7156 5.3487 -3.3806 C 0 0 0 0 0 0 -3.7302 5.4416 -4.3487 C 0 0 0 0 0 0 -3.4325 6.0402 -5.5895 C 0 0 0 0 0 0 -2.1354 6.5332 -5.8474 C 0 0 0 0 0 0 -1.1235 6.4323 -4.8683 C 0 0 0 0 0 0 -1.3983 5.8375 -3.6200 C 0 0 0 0 0 0 -0.5816 5.6472 -2.5169 N 0 0 0 0 0 0 1.2670 2.9897 1.1000 H 0 0 0 0 0 0 2.6729 3.8639 0.4940 H 0 0 0 0 0 0 2.5279 3.5043 2.2114 H 0 0 0 0 0 0 1.9779 5.8799 1.8412 H 0 0 0 0 0 0 0.5621 5.0348 2.3994 H 0 0 0 0 0 0 -0.0264 7.2408 -1.4936 H 0 0 0 0 0 0 -1.0938 8.7623 -2.8997 H 0 0 0 0 0 0 -1.8112 11.0405 -3.3712 H 0 0 0 0 0 0 -0.7718 12.1987 0.6739 H 0 0 0 0 0 0 -0.0555 9.9152 1.1428 H 0 0 0 0 0 0 -1.8497 13.7061 -0.7284 H 0 0 0 0 0 0 -1.6325 15.8711 -2.0416 H 0 0 0 0 0 0 -2.5800 15.7458 -3.5256 H 0 0 0 0 0 0 -3.3278 15.3502 -1.9765 H 0 0 0 0 0 0 -4.7230 5.0663 -4.1502 H 0 0 0 0 0 0 -4.1998 6.1242 -6.3483 H 0 0 0 0 0 0 -1.9158 6.9919 -6.8024 H 0 0 0 0 0 0 -0.1321 6.8085 -5.0688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03852839 > 3_R_18_5_2_4 > -36.53 > 6.22919e-05 > 1 > 3_R_18_5_2_4 > 3_R_18_5_2_4 > ZINC03852839-4349 $$$$ ZINC03852839 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9574 4.1823 1.7433 C 0 0 0 0 0 0 0.9589 5.3426 1.6041 C 0 0 0 0 0 0 0.5593 5.6470 0.1457 C 0 0 2 0 0 0 1.4664 5.7180 -0.4560 H 0 0 0 0 0 0 -0.1589 7.0021 0.0621 C 0 0 0 0 0 0 -1.3649 7.0635 0.3128 O 0 0 0 0 0 0 0.5570 8.0428 -0.3924 N 0 0 0 0 0 0 0.0773 9.3455 -0.6823 C 0 0 0 0 0 0 0.6359 10.0249 -1.7835 C 0 0 0 0 0 0 0.1800 11.3100 -2.1304 C 0 0 0 0 0 0 -0.8336 11.9393 -1.3713 C 0 0 0 0 0 0 -1.3532 11.2813 -0.2378 C 0 0 0 0 0 0 -0.9061 9.9904 0.1035 C 0 0 0 0 0 0 -1.3206 13.2365 -1.6784 N 0 0 0 0 0 0 -1.4649 13.7858 -2.8961 C 0 0 0 0 0 0 -1.2189 13.2016 -3.9488 O 0 0 0 0 0 0 -1.9997 15.2105 -2.9334 C 0 0 0 0 0 0 -0.4153 4.2576 -0.5559 S 0 0 0 0 0 0 -1.3994 4.7997 -1.9202 C 0 0 0 0 0 0 -1.4880 4.1597 -3.1156 N 0 0 0 0 0 0 -0.9820 3.3101 -3.3294 H 0 0 0 0 0 0 -2.3758 4.8461 -3.9439 C 0 0 0 0 0 0 -2.7935 4.6086 -5.2507 C 0 0 0 0 0 0 -3.7168 5.5283 -5.7955 C 0 0 0 0 0 0 -4.1897 6.6285 -5.0488 C 0 0 0 0 0 0 -3.7630 6.8565 -3.7224 C 0 0 0 0 0 0 -2.8540 5.9439 -3.1968 C 0 0 0 0 0 0 1.5403 3.2429 1.3794 H 0 0 0 0 0 0 2.8778 4.3772 1.1923 H 0 0 0 0 0 0 2.2282 4.0308 2.7890 H 0 0 0 0 0 0 1.4014 6.2302 2.0605 H 0 0 0 0 0 0 0.0653 5.1232 2.1914 H 0 0 0 0 0 0 1.5211 7.8668 -0.6338 H 0 0 0 0 0 0 1.4062 9.5682 -2.3877 H 0 0 0 0 0 0 0.6183 11.8066 -2.9849 H 0 0 0 0 0 0 -2.1102 11.7536 0.3717 H 0 0 0 0 0 0 -1.3264 9.5092 0.9753 H 0 0 0 0 0 0 -1.6582 13.7854 -0.9033 H 0 0 0 0 0 0 -1.3562 15.8785 -2.3608 H 0 0 0 0 0 0 -2.0354 15.5750 -3.9607 H 0 0 0 0 0 0 -3.0087 15.2536 -2.5237 H 0 0 0 0 0 0 -2.4424 3.7717 -5.8397 H 0 0 0 0 0 0 -4.0724 5.3906 -6.8102 H 0 0 0 0 0 0 -4.8961 7.3121 -5.5058 H 0 0 0 0 0 0 -4.1333 7.7047 -3.1610 H 0 0 0 0 0 0 -2.2404 5.8637 -1.9522 N 0 3 0 0 0 0 -2.3387 6.4903 -1.1488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03852839 > 3_R_18_5_2_4 > -4.1396 > 9.07367e-05 > 1 > 3_R_18_5_2_4 > 3_R_18_5_2_4 > ZINC03852839-4350 $$$$ ZINC03852840 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4945 -0.0631 -0.2439 C 0 0 0 0 0 0 -2.5096 1.4047 -0.6483 C 0 0 0 0 0 0 -3.3665 1.8015 -1.4327 O 0 0 0 0 0 0 -1.5648 2.1767 -0.0842 N 0 0 0 0 0 0 -1.3140 3.5651 -0.2610 C 0 0 0 0 0 0 -1.7692 4.3102 -1.3754 C 0 0 0 0 0 0 -1.4594 5.6791 -1.4908 C 0 0 0 0 0 0 -0.6812 6.3228 -0.5090 C 0 0 0 0 0 0 -0.2296 5.5815 0.6060 C 0 0 0 0 0 0 -0.5359 4.2122 0.7222 C 0 0 0 0 0 0 -0.4207 7.6656 -0.6466 O 0 0 0 0 0 0 0.8477 8.1323 -0.6613 C 0 0 0 0 0 0 1.8711 7.4498 -0.5735 O 0 0 0 0 0 0 0.8840 9.6511 -0.8094 C 0 0 0 0 0 0 2.5714 10.3348 -0.7531 S 0 0 0 0 0 0 2.1689 12.0248 -0.9715 C 0 0 0 0 0 0 3.1456 12.9400 -1.0322 N 0 0 0 0 0 0 4.1226 12.7113 -0.9598 H 0 0 0 0 0 0 2.5431 14.1716 -1.2055 C 0 0 0 0 0 0 3.0183 15.4867 -1.3375 C 0 0 0 0 0 0 2.0887 16.5329 -1.5044 C 0 0 0 0 0 0 0.6951 16.2621 -1.5387 C 0 0 0 0 0 0 0.2444 14.9321 -1.4038 C 0 0 0 0 0 0 1.1520 13.8671 -1.2358 C 0 0 0 0 0 0 0.9327 12.5066 -1.0865 N 0 0 0 0 0 0 -0.2755 17.2249 -1.6977 O 0 0 0 0 0 0 0.1342 18.5772 -1.8392 C 0 0 0 0 0 0 -3.2747 -0.6098 -0.7747 H 0 0 0 0 0 0 -1.5354 -0.5193 -0.4886 H 0 0 0 0 0 0 -2.6752 -0.1680 0.8257 H 0 0 0 0 0 0 -0.9789 1.7130 0.5906 H 0 0 0 0 0 0 -2.3525 3.8527 -2.1603 H 0 0 0 0 0 0 -1.8189 6.2356 -2.3437 H 0 0 0 0 0 0 0.3625 6.0614 1.3716 H 0 0 0 0 0 0 -0.1698 3.6681 1.5803 H 0 0 0 0 0 0 0.4187 9.9242 -1.7564 H 0 0 0 0 0 0 0.2892 10.0995 -0.0137 H 0 0 0 0 0 0 4.0761 15.6984 -1.3123 H 0 0 0 0 0 0 2.4682 17.5392 -1.6047 H 0 0 0 0 0 0 -0.8125 14.7211 -1.4292 H 0 0 0 0 0 0 0.6743 18.9241 -0.9574 H 0 0 0 0 0 0 0.7575 18.7140 -2.7239 H 0 0 0 0 0 0 -0.7462 19.2090 -1.9559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03852840 > -35.2263 > 9.70282e-05 > 1 > ZINC03852840-4351 $$$$ ZINC03852840 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2644 1.7141 -3.0276 C 0 0 0 0 0 0 -0.2196 3.0607 -2.5083 C 0 0 0 0 0 0 -0.7744 3.8420 -3.2769 O 0 0 0 0 0 0 0.0228 3.3173 -1.2114 N 0 0 0 0 0 0 -0.3256 4.4791 -0.4727 C 0 0 0 0 0 0 -1.4723 5.2554 -0.7621 C 0 0 0 0 0 0 -1.7761 6.3917 0.0103 C 0 0 0 0 0 0 -0.9353 6.7751 1.0799 C 0 0 0 0 0 0 0.1865 5.9800 1.3901 C 0 0 0 0 0 0 0.4878 4.8381 0.6224 C 0 0 0 0 0 0 -1.1947 7.8826 1.8532 O 0 0 0 0 0 0 -1.3358 9.1012 1.2939 C 0 0 0 0 0 0 -1.2416 9.3814 0.0948 O 0 0 0 0 0 0 -1.5692 10.2049 2.3205 C 0 0 0 0 0 0 -0.0733 11.2195 2.5672 S 0 0 0 0 0 0 0.2364 12.1384 1.0933 C 0 0 0 0 0 0 -0.0816 11.7896 -0.1798 N 0 0 0 0 0 0 -0.5418 10.9044 -0.4083 H 0 0 0 0 0 0 0.3497 12.7775 -1.0591 C 0 0 0 0 0 0 0.2636 12.8852 -2.4425 C 0 0 0 0 0 0 0.8199 14.0463 -3.0233 C 0 0 0 0 0 0 1.4375 15.0541 -2.2368 C 0 0 0 0 0 0 1.5124 14.9176 -0.8341 C 0 0 0 0 0 0 0.9624 13.7714 -0.2700 C 0 0 0 0 0 0 1.9934 16.2016 -2.7521 O 0 0 0 0 0 0 1.9595 16.4069 -4.1586 C 0 0 0 0 0 0 -0.0172 1.5882 -4.0737 H 0 0 0 0 0 0 1.3497 1.6427 -2.9586 H 0 0 0 0 0 0 -0.1814 0.8987 -2.4579 H 0 0 0 0 0 0 0.5714 2.6261 -0.7249 H 0 0 0 0 0 0 -2.1342 4.9883 -1.5737 H 0 0 0 0 0 0 -2.6573 6.9678 -0.2313 H 0 0 0 0 0 0 0.8241 6.2462 2.2205 H 0 0 0 0 0 0 1.3573 4.2487 0.8754 H 0 0 0 0 0 0 -2.3965 10.8360 1.9958 H 0 0 0 0 0 0 -1.8582 9.7572 3.2721 H 0 0 0 0 0 0 -0.2005 12.1288 -3.0617 H 0 0 0 0 0 0 0.7613 14.1453 -4.0988 H 0 0 0 0 0 0 1.9881 15.6939 -0.2513 H 0 0 0 0 0 0 2.5019 15.6241 -4.6908 H 0 0 0 0 0 0 0.9356 16.4571 -4.5315 H 0 0 0 0 0 0 2.4405 17.3564 -4.3947 H 0 0 0 0 0 0 0.8760 13.3362 1.0529 N 0 3 0 0 0 0 1.2257 13.8071 1.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03852840 > -8.3613 > 0.000126516 > 1 > ZINC03852840-4352 $$$$ ZINC03852860 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -12.6130 9.8125 2.6032 C 0 0 0 0 0 0 -11.5017 9.3385 1.6892 C 0 0 0 0 0 0 -11.4649 9.7705 0.3447 C 0 0 0 0 0 0 -10.4375 9.3339 -0.5151 C 0 0 0 0 0 0 -9.4558 8.4632 -0.0114 C 0 0 0 0 0 0 -9.4705 8.0104 1.3398 C 0 0 0 0 0 0 -10.5089 8.4611 2.1809 C 0 0 0 0 0 0 -8.4055 7.1634 1.5965 N 0 0 0 0 0 0 -7.7788 7.1206 0.4235 C 0 0 0 0 0 0 -8.3384 7.8523 -0.5500 N 0 0 0 0 0 0 -7.9740 7.9140 -1.4850 H 0 0 0 0 0 0 -6.3237 6.1962 0.0933 S 0 0 0 0 0 0 -6.0417 5.5070 1.7628 C 0 0 0 0 0 0 -4.8089 4.6125 1.8903 C 0 0 0 0 0 0 -4.4672 4.2265 3.0055 O 0 0 0 0 0 0 -4.1663 4.3093 0.7487 N 0 0 0 0 0 0 -3.0074 3.5162 0.5316 C 0 0 0 0 0 0 -2.3746 3.6307 -0.7231 C 0 0 0 0 0 0 -1.2294 2.8692 -1.0237 C 0 0 0 0 0 0 -0.7022 1.9636 -0.0728 C 0 0 0 0 0 0 -1.3353 1.8496 1.1822 C 0 0 0 0 0 0 -2.4804 2.6113 1.4828 C 0 0 0 0 0 0 0.4586 1.1711 -0.2900 N 0 0 0 0 0 0 1.0796 0.8627 -1.4416 C 0 0 0 0 0 0 0.7152 1.2215 -2.5578 O 0 0 0 0 0 0 2.3163 -0.0158 -1.3114 C 0 0 0 0 0 0 -12.2865 9.8268 3.6436 H 0 0 0 0 0 0 -12.9304 10.8218 2.3393 H 0 0 0 0 0 0 -13.4752 9.1499 2.5232 H 0 0 0 0 0 0 -12.2281 10.4397 -0.0305 H 0 0 0 0 0 0 -10.4112 9.6659 -1.5417 H 0 0 0 0 0 0 -10.5272 8.1209 3.2046 H 0 0 0 0 0 0 -6.9146 4.9269 2.0638 H 0 0 0 0 0 0 -5.9443 6.3272 2.4750 H 0 0 0 0 0 0 -4.5586 4.7627 -0.0639 H 0 0 0 0 0 0 -2.7556 4.3115 -1.4700 H 0 0 0 0 0 0 -0.7697 3.0043 -1.9909 H 0 0 0 0 0 0 -0.9559 1.1692 1.9301 H 0 0 0 0 0 0 -2.9401 2.4771 2.4501 H 0 0 0 0 0 0 0.8508 0.7467 0.5345 H 0 0 0 0 0 0 2.0557 -0.9836 -0.8833 H 0 0 0 0 0 0 2.7633 -0.1880 -2.2911 H 0 0 0 0 0 0 3.0630 0.4631 -0.6782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03852860 > -42.5609 > 0.000122839 > 1 > ZINC03852860-4353 $$$$ ZINC03852860 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.9941 11.1837 1.6023 C 0 0 0 0 0 0 -9.4143 9.7838 1.5354 C 0 0 0 0 0 0 -8.3277 9.4453 2.3724 C 0 0 0 0 0 0 -7.7475 8.1588 2.3488 C 0 0 0 0 0 0 -8.3005 7.2440 1.4593 C 0 0 0 0 0 0 -9.3826 7.5777 0.6184 C 0 0 0 0 0 0 -9.9625 8.8433 0.6334 C 0 0 0 0 0 0 -8.8130 5.4407 0.2203 C 0 0 0 0 0 0 -7.9817 5.9197 1.1799 N 0 0 0 0 0 0 -7.2234 5.3551 1.5811 H 0 0 0 0 0 0 -8.8132 3.8251 -0.4925 S 0 0 0 0 0 0 -7.9833 2.6853 0.6611 C 0 0 0 0 0 0 -6.5196 3.0479 0.8978 C 0 0 0 0 0 0 -6.2657 3.9550 1.6938 O 0 0 0 0 0 0 -5.6046 2.4031 0.1574 N 0 0 0 0 0 0 -4.1960 2.5794 0.1599 C 0 0 0 0 0 0 -3.4986 2.2845 -1.0290 C 0 0 0 0 0 0 -2.1007 2.4322 -1.0918 C 0 0 0 0 0 0 -1.3748 2.8730 0.0393 C 0 0 0 0 0 0 -2.0686 3.1298 1.2399 C 0 0 0 0 0 0 -3.4684 2.9877 1.3024 C 0 0 0 0 0 0 0.0378 3.0264 0.0415 N 0 0 0 0 0 0 0.8452 3.3059 -0.9962 C 0 0 0 0 0 0 0.4571 3.5069 -2.1438 O 0 0 0 0 0 0 2.3318 3.3979 -0.6817 C 0 0 0 0 0 0 -9.9640 11.5709 2.6217 H 0 0 0 0 0 0 -9.4245 11.8613 0.9651 H 0 0 0 0 0 0 -11.0341 11.2009 1.2741 H 0 0 0 0 0 0 -7.9266 10.1905 3.0493 H 0 0 0 0 0 0 -6.9146 7.9165 2.9956 H 0 0 0 0 0 0 -10.7906 9.1128 -0.0082 H 0 0 0 0 0 0 -8.0607 1.6684 0.2744 H 0 0 0 0 0 0 -8.5119 2.6952 1.6151 H 0 0 0 0 0 0 -5.9580 1.7639 -0.5393 H 0 0 0 0 0 0 -4.0226 1.9509 -1.9128 H 0 0 0 0 0 0 -1.5982 2.1966 -2.0191 H 0 0 0 0 0 0 -1.5341 3.4467 2.1236 H 0 0 0 0 0 0 -3.9638 3.1883 2.2407 H 0 0 0 0 0 0 0.4889 2.9766 0.9408 H 0 0 0 0 0 0 2.6922 2.4655 -0.2471 H 0 0 0 0 0 0 2.9004 3.5875 -1.5929 H 0 0 0 0 0 0 2.5278 4.2130 0.0148 H 0 0 0 0 0 0 -9.6654 6.4377 -0.1331 N 0 3 0 0 0 0 -10.3805 6.3318 -0.8410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 43 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03852860 > -19.0927 > 7.26776e-05 > 1 > ZINC03852860-4354 $$$$ ZINC03852903 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2796 0.1497 0.3647 C 0 0 0 0 0 0 -1.1683 0.0405 -0.6805 C 0 0 0 0 0 0 -1.2656 1.1565 -1.5528 O 0 0 0 0 0 0 -0.3545 1.2574 -2.5850 C 0 0 0 0 0 0 0.6866 0.3297 -2.8374 C 0 0 0 0 0 0 1.5739 0.5114 -3.9207 C 0 0 0 0 0 0 1.4173 1.6402 -4.7547 C 0 0 0 0 0 0 0.3873 2.5677 -4.5134 C 0 0 0 0 0 0 -0.4900 2.3716 -3.4337 C 0 0 0 0 0 0 -1.4901 3.2596 -3.1843 O 0 0 0 0 0 0 2.6370 -0.4875 -4.1304 C 0 0 0 0 0 0 3.1095 -1.0236 -5.2796 C 0 0 0 0 0 0 2.6352 -0.8636 -6.6430 C 0 0 0 0 0 0 1.6859 -0.2240 -7.0845 O 0 0 0 0 0 0 3.4410 -1.6054 -7.3919 N 0 0 0 0 0 0 4.3857 -2.2844 -6.6308 N 0 0 0 0 0 0 4.2202 -1.9569 -5.3363 C 0 0 0 0 0 0 4.8942 -2.3683 -4.3917 O 0 0 0 0 0 0 5.3495 -3.1453 -7.2329 C 0 0 0 0 0 0 5.8583 -4.2757 -6.5492 C 0 0 0 0 0 0 6.7952 -5.1250 -7.1700 C 0 0 0 0 0 0 7.2306 -4.8573 -8.4803 C 0 0 0 0 0 0 6.7282 -3.7396 -9.1711 C 0 0 0 0 0 0 5.7907 -2.8886 -8.5532 C 0 0 0 0 0 0 8.4943 -6.0046 -9.3183 Br 0 0 0 0 0 0 -2.1828 1.0687 0.9431 H 0 0 0 0 0 0 -3.2618 0.1526 -0.1085 H 0 0 0 0 0 0 -2.2452 -0.6891 1.0600 H 0 0 0 0 0 0 -1.2797 -0.8906 -1.2386 H 0 0 0 0 0 0 -0.1970 0.0286 -0.1833 H 0 0 0 0 0 0 0.8208 -0.5373 -2.2098 H 0 0 0 0 0 0 2.0884 1.8113 -5.5829 H 0 0 0 0 0 0 0.2702 3.4281 -5.1555 H 0 0 0 0 0 0 -1.9718 2.9532 -2.4279 H 0 0 0 0 0 0 3.1499 -0.7742 -3.2223 H 0 0 0 0 0 0 3.3951 -1.8314 -8.3719 H 0 0 0 0 0 0 5.5359 -4.5081 -5.5442 H 0 0 0 0 0 0 7.1811 -5.9842 -6.6411 H 0 0 0 0 0 0 7.0683 -3.5360 -10.1760 H 0 0 0 0 0 0 5.4333 -2.0298 -9.1017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852903 > 5.44736 > 8.58941e-05 > 1 > ZINC03852903-4355 $$$$ ZINC03852904 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.7061 -7.9575 -1.9996 C 0 0 0 0 0 0 2.3870 -6.5437 -1.5109 C 0 0 0 0 0 0 1.1379 -6.5763 -0.8368 O 0 0 0 0 0 0 0.6480 -5.3954 -0.3162 C 0 0 0 0 0 0 1.3087 -4.1439 -0.3909 C 0 0 0 0 0 0 0.7303 -2.9838 0.1687 C 0 0 0 0 0 0 -0.5202 -3.0835 0.8171 C 0 0 0 0 0 0 -1.1848 -4.3209 0.8974 C 0 0 0 0 0 0 -0.5990 -5.4659 0.3320 C 0 0 0 0 0 0 -1.2266 -6.6709 0.4025 O 0 0 0 0 0 0 1.4662 -1.7117 0.0633 C 0 0 0 0 0 0 1.0117 -0.4682 -0.2158 C 0 0 0 0 0 0 1.8512 0.7097 -0.2112 C 0 0 0 0 0 0 3.0462 0.8059 0.0554 O 0 0 0 0 0 0 1.0649 1.7212 -0.5515 N 0 0 0 0 0 0 -0.2420 1.3071 -0.7829 N 0 0 0 0 0 0 -0.3204 -0.0263 -0.6101 C 0 0 0 0 0 0 -1.3302 -0.7051 -0.7886 O 0 0 0 0 0 0 -1.2547 2.2287 -1.1806 C 0 0 0 0 0 0 -2.6091 2.0380 -0.8153 C 0 0 0 0 0 0 -3.5917 2.9711 -1.1999 C 0 0 0 0 0 0 -3.2324 4.1059 -1.9490 C 0 0 0 0 0 0 -1.8888 4.3083 -2.3136 C 0 0 0 0 0 0 -0.9035 3.3771 -1.9300 C 0 0 0 0 0 0 -4.5585 5.3664 -2.4668 Br 0 0 0 0 0 0 1.9369 -8.3171 -2.6834 H 0 0 0 0 0 0 3.6604 -7.9825 -2.5256 H 0 0 0 0 0 0 2.7655 -8.6554 -1.1641 H 0 0 0 0 0 0 2.3433 -5.8624 -2.3622 H 0 0 0 0 0 0 3.1748 -6.2018 -0.8377 H 0 0 0 0 0 0 2.2652 -4.0500 -0.8807 H 0 0 0 0 0 0 -0.9794 -2.2145 1.2639 H 0 0 0 0 0 0 -2.1425 -4.3918 1.3915 H 0 0 0 0 0 0 -0.6832 -7.3102 -0.0381 H 0 0 0 0 0 0 2.5146 -1.7926 0.3168 H 0 0 0 0 0 0 1.2504 2.7089 -0.6117 H 0 0 0 0 0 0 -2.9110 1.1772 -0.2356 H 0 0 0 0 0 0 -4.6237 2.8168 -0.9203 H 0 0 0 0 0 0 -1.6184 5.1794 -2.8923 H 0 0 0 0 0 0 0.1172 3.5502 -2.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852904 > 5.56697 > 0.000110659 > 1 > ZINC03852904-4356 $$$$ ZINC03852930 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.4214 0.0444 -2.0397 C 0 0 0 0 0 0 0.0746 0.3605 -2.1124 C 0 0 0 0 0 0 0.2780 1.7075 -1.7233 O 0 0 0 0 0 0 1.5040 2.2571 -1.8280 C 0 0 0 0 0 0 2.4892 1.6138 -2.1948 O 0 0 0 0 0 0 1.5126 3.7139 -1.4755 C 0 0 0 0 0 0 2.6494 4.3863 -1.1507 C 0 0 0 0 0 0 2.5927 5.7447 -0.8231 N 0 0 0 0 0 0 1.4816 6.3989 -0.7078 C 0 0 0 0 0 0 0.2364 5.8164 -0.9138 N 0 0 0 0 0 0 -0.8530 6.5848 -0.6955 C 0 0 0 0 0 0 -1.9967 6.1457 -0.8102 O 0 0 0 0 0 0 -0.5025 7.9494 -0.3021 C 0 0 0 0 0 0 -1.3399 8.9778 -0.0357 C 0 0 0 0 0 0 -2.8099 9.0149 0.0575 C 0 0 0 0 0 0 -3.5486 8.0511 0.7827 C 0 0 0 0 0 0 -4.9546 8.1232 0.8525 C 0 0 0 0 0 0 -5.6310 9.1728 0.2034 C 0 0 0 0 0 0 -4.9024 10.1402 -0.5046 C 0 0 0 0 0 0 -3.5000 10.0686 -0.5799 C 0 0 0 0 0 0 -5.6037 11.1363 -1.1059 O 0 0 0 0 0 0 -6.9924 9.2841 0.2429 O 0 0 0 0 0 0 1.2455 8.1227 -0.2760 S 0 0 0 0 0 0 0.1630 4.4525 -1.4898 C 0 0 1 0 0 0 -0.4885 3.9018 -0.8085 H 0 0 0 0 0 0 -0.4969 4.4485 -2.8722 C 0 0 0 0 0 0 0.1645 5.0378 -3.9721 C 0 0 0 0 0 0 -0.4361 5.0355 -5.2457 C 0 0 0 0 0 0 -1.7025 4.4474 -5.4264 C 0 0 0 0 0 0 -2.3685 3.8624 -4.3325 C 0 0 0 0 0 0 -1.7677 3.8633 -3.0591 C 0 0 0 0 0 0 4.0468 3.7876 -1.0891 C 0 0 0 0 0 0 -1.8035 0.1841 -1.0284 H 0 0 0 0 0 0 -1.9892 0.6930 -2.7075 H 0 0 0 0 0 0 -1.6140 -0.9876 -2.3322 H 0 0 0 0 0 0 0.4395 0.2064 -3.1292 H 0 0 0 0 0 0 0.6380 -0.3033 -1.4553 H 0 0 0 0 0 0 -0.8715 9.9189 0.2139 H 0 0 0 0 0 0 -3.0391 7.2438 1.2877 H 0 0 0 0 0 0 -5.4964 7.3696 1.4038 H 0 0 0 0 0 0 -2.9603 10.8220 -1.1345 H 0 0 0 0 0 0 -6.5153 10.9487 -0.9122 H 0 0 0 0 0 0 -7.4044 8.5697 0.7042 H 0 0 0 0 0 0 1.1380 5.4893 -3.8439 H 0 0 0 0 0 0 0.0746 5.4856 -6.0847 H 0 0 0 0 0 0 -2.1648 4.4483 -6.4028 H 0 0 0 0 0 0 -3.3435 3.4175 -4.4682 H 0 0 0 0 0 0 -2.2903 3.4209 -2.2232 H 0 0 0 0 0 0 4.3756 3.4813 -2.0827 H 0 0 0 0 0 0 4.7726 4.5067 -0.7076 H 0 0 0 0 0 0 4.0687 2.9172 -0.4327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03852930 > 24_S_10_6_26_25 > 11.5593 > 8.77395e-05 > 1 > 24_S_10_6_26_25 > 24_S_10_6_26_25 > ZINC03852930-4357 $$$$ ZINC03852931 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.7972 1.9545 1.7615 C 0 0 0 0 0 0 2.0322 2.8913 2.6997 C 0 0 0 0 0 0 1.0881 3.6278 1.9425 O 0 0 0 0 0 0 0.2057 4.4302 2.5699 C 0 0 0 0 0 0 0.2208 4.6054 3.7898 O 0 0 0 0 0 0 -0.7829 5.0457 1.6265 C 0 0 0 0 0 0 -1.5166 6.1463 1.9432 C 0 0 0 0 0 0 -2.4185 6.6798 1.0171 N 0 0 0 0 0 0 -2.5303 6.2404 -0.1955 C 0 0 0 0 0 0 -1.7737 5.1842 -0.6896 N 0 0 0 0 0 0 -1.9313 4.8627 -1.9922 C 0 0 0 0 0 0 -1.2751 3.9714 -2.5300 O 0 0 0 0 0 0 -2.9340 5.6969 -2.6545 C 0 0 0 0 0 0 -3.3551 5.6276 -3.9381 C 0 0 0 0 0 0 -2.8705 4.8057 -5.0609 C 0 0 0 0 0 0 -1.4957 4.6717 -5.3650 C 0 0 0 0 0 0 -1.0712 3.8797 -6.4510 C 0 0 0 0 0 0 -2.0265 3.2239 -7.2496 C 0 0 0 0 0 0 -3.3923 3.3655 -6.9620 C 0 0 0 0 0 0 -3.8188 4.1512 -5.8766 C 0 0 0 0 0 0 -4.2725 2.7178 -7.7690 O 0 0 0 0 0 0 -1.6631 2.4457 -8.3124 O 0 0 0 0 0 0 -3.6145 6.8288 -1.4961 S 0 0 0 0 0 0 -0.9524 4.3824 0.2486 C 0 0 2 0 0 0 0.0418 4.3665 -0.2020 H 0 0 0 0 0 0 -1.4434 2.9348 0.3473 C 0 0 0 0 0 0 -0.6668 1.8766 -0.1718 C 0 0 0 0 0 0 -1.1235 0.5480 -0.0772 C 0 0 0 0 0 0 -2.3599 0.2698 0.5363 C 0 0 0 0 0 0 -3.1406 1.3213 1.0532 C 0 0 0 0 0 0 -2.6848 2.6502 0.9576 C 0 0 0 0 0 0 -1.4501 6.9077 3.2589 C 0 0 0 0 0 0 2.1187 1.2563 1.2703 H 0 0 0 0 0 0 3.3216 2.5158 0.9881 H 0 0 0 0 0 0 3.5351 1.3719 2.3127 H 0 0 0 0 0 0 2.7188 3.5751 3.2005 H 0 0 0 0 0 0 1.5220 2.3119 3.4709 H 0 0 0 0 0 0 -4.1297 6.3254 -4.2218 H 0 0 0 0 0 0 -0.7546 5.1739 -4.7608 H 0 0 0 0 0 0 -0.0157 3.7851 -6.6562 H 0 0 0 0 0 0 -4.8752 4.2420 -5.6712 H 0 0 0 0 0 0 -3.7343 2.2607 -8.4055 H 0 0 0 0 0 0 -0.7259 2.3719 -8.4080 H 0 0 0 0 0 0 0.2787 2.0819 -0.6530 H 0 0 0 0 0 0 -0.5270 -0.2570 -0.4810 H 0 0 0 0 0 0 -2.7109 -0.7495 0.6067 H 0 0 0 0 0 0 -4.0899 1.1082 1.5228 H 0 0 0 0 0 0 -3.2899 3.4502 1.3597 H 0 0 0 0 0 0 -0.4265 7.2102 3.4821 H 0 0 0 0 0 0 -2.0617 7.8103 3.2290 H 0 0 0 0 0 0 -1.8153 6.2877 4.0782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03852931 > 24_R_10_6_26_25 > 11.5593 > 5.38466e-05 > 1 > 24_R_10_6_26_25 > 24_R_10_6_26_25 > ZINC03852931-4358 $$$$ ZINC03853014 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.8676 0.6555 1.4786 C 0 0 0 0 0 0 -4.8177 0.6973 0.3671 C 0 0 0 0 0 0 -3.5785 1.0911 0.9383 O 0 0 0 0 0 0 -2.4793 1.1974 0.1163 C 0 0 0 0 0 0 -2.4983 0.9376 -1.2798 C 0 0 0 0 0 0 -1.3253 1.0706 -2.0498 C 0 0 0 0 0 0 -0.1371 1.4646 -1.4131 C 0 0 0 0 0 0 -0.0851 1.7325 -0.0153 C 0 0 0 0 0 0 -1.2721 1.5918 0.7307 C 0 0 0 0 0 0 1.1920 2.1022 0.3755 N 0 0 0 0 0 0 1.8731 2.0524 -0.7660 C 0 0 0 0 0 0 1.1585 1.6890 -1.8402 N 0 0 0 0 0 0 1.5420 1.6091 -2.7663 H 0 0 0 0 0 0 3.5810 2.4200 -0.9367 S 0 0 0 0 0 0 3.9586 2.8270 0.8058 C 0 0 0 0 0 0 5.4116 3.2160 1.0775 C 0 0 0 0 0 0 5.7397 3.5027 2.2258 O 0 0 0 0 0 0 6.2357 3.2141 0.0150 N 0 0 0 0 0 0 7.6156 3.5191 -0.0792 C 0 0 0 0 0 0 8.3681 3.8860 0.9660 N 0 0 0 0 0 0 9.6736 4.1150 0.5511 C 0 0 0 0 0 0 10.7567 4.5157 1.3587 C 0 0 0 0 0 0 12.0411 4.7163 0.8159 C 0 0 0 0 0 0 12.2737 4.5175 -0.5678 C 0 0 0 0 0 0 11.2023 4.1172 -1.3881 C 0 0 0 0 0 0 9.9228 3.9191 -0.8378 C 0 0 0 0 0 0 8.4345 3.4245 -1.6415 S 0 0 0 0 0 0 13.4923 4.6893 -1.1837 O 0 0 0 0 0 0 14.5969 5.0931 -0.3869 C 0 0 0 0 0 0 -5.5842 -0.0555 2.2549 H 0 0 0 0 0 0 -5.9787 1.6342 1.9457 H 0 0 0 0 0 0 -6.8401 0.3568 1.0876 H 0 0 0 0 0 0 -5.1254 1.4077 -0.4017 H 0 0 0 0 0 0 -4.7292 -0.2889 -0.0913 H 0 0 0 0 0 0 -3.4050 0.6339 -1.7821 H 0 0 0 0 0 0 -1.3472 0.8715 -3.1102 H 0 0 0 0 0 0 -1.2519 1.7904 1.7904 H 0 0 0 0 0 0 3.3203 3.6506 1.1277 H 0 0 0 0 0 0 3.7125 1.9709 1.4351 H 0 0 0 0 0 0 5.7836 2.9506 -0.8479 H 0 0 0 0 0 0 10.5806 4.6673 2.4123 H 0 0 0 0 0 0 12.8321 5.0231 1.4831 H 0 0 0 0 0 0 11.3669 3.9625 -2.4434 H 0 0 0 0 0 0 14.8198 4.3582 0.3878 H 0 0 0 0 0 0 15.4810 5.1841 -1.0178 H 0 0 0 0 0 0 14.4211 6.0653 0.0754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03853014 > -50.773 > 5.82976e-05 > 1 > ZINC03853014-4359 $$$$ ZINC03853014 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.4665 -1.8451 -0.0695 C 0 0 0 0 0 0 -2.1977 -1.1078 0.3618 C 0 0 0 0 0 0 -2.1371 0.1269 -0.3407 O 0 0 0 0 0 0 -1.0738 0.9703 -0.1153 C 0 0 0 0 0 0 -0.0126 0.6911 0.7858 C 0 0 0 0 0 0 1.0563 1.5938 0.9792 C 0 0 0 0 0 0 1.0177 2.7723 0.2432 C 0 0 0 0 0 0 -0.0296 3.0581 -0.6547 C 0 0 0 0 0 0 -1.0857 2.1746 -0.8512 C 0 0 0 0 0 0 1.4178 4.7778 -0.6911 C 0 0 0 0 0 0 1.8862 3.8561 0.1876 N 0 0 0 0 0 0 2.7757 3.9820 0.6895 H 0 0 0 0 0 0 2.1587 6.3202 -1.1320 S 0 0 0 0 0 0 3.2725 6.8420 0.2133 C 0 0 0 0 0 0 4.4157 5.8580 0.4484 C 0 0 0 0 0 0 4.1653 4.8319 1.0841 O 0 0 0 0 0 0 5.6077 6.1704 -0.0852 N 0 0 0 0 0 0 6.8016 5.4063 -0.0986 C 0 0 0 0 0 0 6.8259 4.0878 0.1385 N 0 0 0 0 0 0 8.1337 3.6197 0.0383 C 0 0 0 0 0 0 8.5720 2.2953 0.2384 C 0 0 0 0 0 0 9.9303 1.9457 0.1008 C 0 0 0 0 0 0 10.8911 2.9267 -0.2475 C 0 0 0 0 0 0 10.4690 4.2532 -0.4526 C 0 0 0 0 0 0 9.1118 4.5948 -0.3115 C 0 0 0 0 0 0 8.3394 6.1652 -0.5143 S 0 0 0 0 0 0 12.2348 2.6777 -0.4047 O 0 0 0 0 0 0 12.7055 1.3538 -0.1937 C 0 0 0 0 0 0 -4.3575 -1.2593 0.1577 H 0 0 0 0 0 0 -3.4606 -2.0427 -1.1418 H 0 0 0 0 0 0 -3.5571 -2.8022 0.4449 H 0 0 0 0 0 0 -1.3242 -1.7209 0.1339 H 0 0 0 0 0 0 -2.2249 -0.9343 1.4388 H 0 0 0 0 0 0 0.0027 -0.2304 1.3515 H 0 0 0 0 0 0 1.8572 1.3630 1.6693 H 0 0 0 0 0 0 -1.9008 2.3694 -1.5339 H 0 0 0 0 0 0 3.6659 7.8330 -0.0163 H 0 0 0 0 0 0 2.6956 6.9428 1.1336 H 0 0 0 0 0 0 5.6859 7.0767 -0.5210 H 0 0 0 0 0 0 7.8488 1.5414 0.5049 H 0 0 0 0 0 0 10.2128 0.9170 0.2673 H 0 0 0 0 0 0 11.1954 5.0068 -0.7181 H 0 0 0 0 0 0 12.2535 0.6526 -0.8964 H 0 0 0 0 0 0 13.7839 1.3266 -0.3505 H 0 0 0 0 0 0 12.5133 1.0195 0.8267 H 0 0 0 0 0 0 0.2569 4.3039 -1.2145 N 0 3 0 0 0 0 -0.2866 4.8058 -1.9051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 46 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03853014 > -27.6832 > 7.06554e-05 > 1 > ZINC03853014-4360 $$$$ ZINC03853020 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.7862 0.2405 -1.2973 C 0 0 0 0 0 0 -4.7171 0.4546 -0.2244 C 0 0 0 0 0 0 -3.5251 0.8890 -0.8626 O 0 0 0 0 0 0 -2.4186 1.1461 -0.0848 C 0 0 0 0 0 0 -2.3858 1.0055 1.3280 C 0 0 0 0 0 0 -1.2091 1.2902 2.0496 C 0 0 0 0 0 0 -0.0692 1.7153 1.3478 C 0 0 0 0 0 0 -0.0697 1.8662 -0.0683 C 0 0 0 0 0 0 -1.2594 1.5749 -0.7650 C 0 0 0 0 0 0 1.1661 2.2948 -0.5262 N 0 0 0 0 0 0 1.8749 2.3930 0.5955 C 0 0 0 0 0 0 1.2149 2.0706 1.7165 N 0 0 0 0 0 0 1.6261 2.0992 2.6339 H 0 0 0 0 0 0 3.5526 2.8990 0.6859 S 0 0 0 0 0 0 3.8602 3.1832 -1.0931 C 0 0 0 0 0 0 5.2732 3.6541 -1.4367 C 0 0 0 0 0 0 5.5586 3.8672 -2.6122 O 0 0 0 0 0 0 6.1244 3.8062 -0.4103 N 0 0 0 0 0 0 7.4726 4.2224 -0.4280 C 0 0 0 0 0 0 8.0965 4.2881 0.7531 N 0 0 0 0 0 0 9.4095 4.7121 0.5611 C 0 0 0 0 0 0 10.3847 4.9050 1.5630 C 0 0 0 0 0 0 11.6868 5.3391 1.2441 C 0 0 0 0 0 0 12.0375 5.5898 -0.0961 C 0 0 0 0 0 0 11.0868 5.4067 -1.1182 C 0 0 0 0 0 0 9.7892 4.9728 -0.7892 C 0 0 0 0 0 0 8.4235 4.6671 -1.8578 S 0 0 0 0 0 0 -6.7238 -0.0949 -0.8543 H 0 0 0 0 0 0 -5.9823 1.1649 -1.8409 H 0 0 0 0 0 0 -5.4673 -0.5111 -2.0196 H 0 0 0 0 0 0 -4.5432 -0.4796 0.3117 H 0 0 0 0 0 0 -5.0604 1.2033 0.4912 H 0 0 0 0 0 0 -3.2549 0.6795 1.8803 H 0 0 0 0 0 0 -1.1911 1.1812 3.1231 H 0 0 0 0 0 0 -1.2788 1.6833 -1.8376 H 0 0 0 0 0 0 3.6659 2.2606 -1.6412 H 0 0 0 0 0 0 3.1538 3.9269 -1.4635 H 0 0 0 0 0 0 5.7427 3.5919 0.4985 H 0 0 0 0 0 0 10.1150 4.7126 2.5896 H 0 0 0 0 0 0 12.4168 5.4797 2.0291 H 0 0 0 0 0 0 13.0379 5.9232 -0.3394 H 0 0 0 0 0 0 11.3430 5.5955 -2.1506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC03853020 > -51.3505 > 0.000175199 > 1 > ZINC03853020-4361 $$$$ ZINC03853020 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.5153 -1.3632 0.1649 C 0 0 0 0 0 0 -3.1460 -0.8286 -0.2581 C 0 0 0 0 0 0 -2.9384 0.4248 0.3802 O 0 0 0 0 0 0 -1.7638 1.1032 0.1507 C 0 0 0 0 0 0 -0.7250 0.6339 -0.6959 C 0 0 0 0 0 0 0.4624 1.3719 -0.8964 C 0 0 0 0 0 0 0.5640 2.5841 -0.2236 C 0 0 0 0 0 0 -0.4604 3.0578 0.6202 C 0 0 0 0 0 0 -1.6325 2.3371 0.8230 C 0 0 0 0 0 0 1.2062 4.5656 0.6213 C 0 0 0 0 0 0 1.5709 3.5425 -0.1914 N 0 0 0 0 0 0 2.4849 3.5202 -0.6601 H 0 0 0 0 0 0 2.1401 6.0130 1.0047 S 0 0 0 0 0 0 3.2921 6.3377 -0.3695 C 0 0 0 0 0 0 4.3602 5.2563 -0.5259 C 0 0 0 0 0 0 4.0174 4.1651 -0.9863 O 0 0 0 0 0 0 5.5964 5.5603 -0.1062 N 0 0 0 0 0 0 6.7564 4.7554 -0.1371 C 0 0 0 0 0 0 7.8675 5.2992 0.3631 N 0 0 0 0 0 0 8.9191 4.3891 0.2590 C 0 0 0 0 0 0 10.2516 4.5920 0.6748 C 0 0 0 0 0 0 11.2285 3.5894 0.5154 C 0 0 0 0 0 0 10.8828 2.3557 -0.0678 C 0 0 0 0 0 0 9.5614 2.1221 -0.4925 C 0 0 0 0 0 0 8.5925 3.1298 -0.3288 C 0 0 0 0 0 0 6.8858 3.1028 -0.7660 S 0 0 0 0 0 0 -4.7203 -2.3272 -0.3014 H 0 0 0 0 0 0 -4.5673 -1.4983 1.2456 H 0 0 0 0 0 0 -5.3114 -0.6770 -0.1250 H 0 0 0 0 0 0 -3.1182 -0.7147 -1.3430 H 0 0 0 0 0 0 -2.3710 -1.5394 0.0332 H 0 0 0 0 0 0 -0.8197 -0.3115 -1.2126 H 0 0 0 0 0 0 1.2429 0.9958 -1.5446 H 0 0 0 0 0 0 -2.4328 2.6776 1.4650 H 0 0 0 0 0 0 2.7263 6.4152 -1.2987 H 0 0 0 0 0 0 3.7605 7.3100 -0.2109 H 0 0 0 0 0 0 5.7458 6.4798 0.2802 H 0 0 0 0 0 0 10.5206 5.5370 1.1214 H 0 0 0 0 0 0 12.2447 3.7675 0.8403 H 0 0 0 0 0 0 11.6370 1.5884 -0.1897 H 0 0 0 0 0 0 9.2913 1.1777 -0.9425 H 0 0 0 0 0 0 -0.0229 4.2826 1.1262 N 0 3 0 0 0 0 -0.5122 4.8904 1.7709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 42 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03853020 > -26.3827 > 0.000113584 > 1 > ZINC03853020-4362 $$$$ ZINC03853029 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.8985 3.9568 7.3588 C 0 0 0 0 0 0 8.2161 4.3455 6.0638 C 0 0 0 0 0 0 6.8099 4.3924 5.9912 C 0 0 0 0 0 0 6.1722 4.7522 4.7883 C 0 0 0 0 0 0 6.9372 5.0766 3.6420 C 0 0 0 0 0 0 8.3451 5.0135 3.7190 C 0 0 0 0 0 0 8.9820 4.6538 4.9223 C 0 0 0 0 0 0 6.3686 5.4285 2.3872 N 0 0 0 0 0 0 5.1338 5.8782 2.1078 C 0 0 0 0 0 0 4.2607 6.0942 2.9483 O 0 0 0 0 0 0 4.8538 6.1487 0.6258 C 0 0 0 0 0 0 3.4474 6.5246 0.4143 N 0 0 0 0 0 0 2.4903 5.6209 0.1189 C 0 0 0 0 0 0 2.7355 4.4158 0.0577 O 0 0 0 0 0 0 1.1828 6.2550 -0.1175 C 0 0 0 0 0 0 -0.0012 5.6557 -0.3759 C 0 0 0 0 0 0 -0.3292 4.2349 -0.6013 C 0 0 0 0 0 0 0.4297 3.4221 -1.4727 C 0 0 0 0 0 0 0.0896 2.0708 -1.6741 C 0 0 0 0 0 0 -1.0217 1.5194 -1.0107 C 0 0 0 0 0 0 -1.7935 2.3219 -0.1500 C 0 0 0 0 0 0 -1.4524 3.6748 0.0518 C 0 0 0 0 0 0 -2.2156 4.4422 0.8856 O 0 0 0 0 0 0 1.3625 7.9991 0.0426 S 0 0 0 0 0 0 3.0503 7.7942 0.3584 C 0 0 0 0 0 0 3.7960 8.7647 0.4920 O 0 0 0 0 0 0 9.0300 2.8756 7.4048 H 0 0 0 0 0 0 9.8789 4.4270 7.4400 H 0 0 0 0 0 0 8.3051 4.2680 8.2191 H 0 0 0 0 0 0 6.2096 4.1503 6.8562 H 0 0 0 0 0 0 5.0928 4.7643 4.7676 H 0 0 0 0 0 0 8.9528 5.2472 2.8574 H 0 0 0 0 0 0 10.0609 4.6158 4.9643 H 0 0 0 0 0 0 6.9922 5.3715 1.5995 H 0 0 0 0 0 0 5.1086 5.2604 0.0455 H 0 0 0 0 0 0 5.5259 6.9354 0.2793 H 0 0 0 0 0 0 -0.8540 6.3091 -0.4865 H 0 0 0 0 0 0 1.2826 3.8304 -1.9938 H 0 0 0 0 0 0 0.6846 1.4586 -2.3363 H 0 0 0 0 0 0 -1.2823 0.4822 -1.1630 H 0 0 0 0 0 0 -2.6465 1.8878 0.3496 H 0 0 0 0 0 0 -2.8890 3.9544 1.3327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03853029 > -28.4143 > 0.000109716 > 1 > ZINC03853029-4363 $$$$ ZINC03853033 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6601 5.9693 0.3266 C 0 0 0 0 0 0 -2.2746 5.3346 0.1953 C 0 0 0 0 0 0 -2.4301 3.9234 0.1824 O 0 0 0 0 0 0 -1.2962 3.1441 0.0698 C 0 0 0 0 0 0 0.0240 3.6480 -0.0364 C 0 0 0 0 0 0 1.1325 2.7782 -0.1506 C 0 0 0 0 0 0 0.9036 1.3825 -0.1474 C 0 0 0 0 0 0 -0.4030 0.8711 -0.0438 C 0 0 0 0 0 0 -1.4919 1.7514 0.0639 C 0 0 0 0 0 0 -2.7614 1.2731 0.1652 O 0 0 0 0 0 0 2.4793 3.3830 -0.2329 C 0 0 0 0 0 0 3.6882 2.8274 0.0064 C 0 0 0 0 0 0 4.9276 3.5696 -0.1504 C 0 0 0 0 0 0 5.0883 4.7299 -0.5351 O 0 0 0 0 0 0 5.8771 2.6919 0.2012 N 0 0 0 0 0 0 5.2298 1.5145 0.5448 C 0 0 0 0 0 0 3.9494 1.5406 0.4477 N 0 0 0 0 0 0 6.1678 0.0356 1.0230 S 0 0 0 0 0 0 7.2611 2.9951 0.3326 C 0 0 0 0 0 0 8.0057 3.3373 -0.8184 C 0 0 0 0 0 0 9.3768 3.6311 -0.7150 C 0 0 0 0 0 0 10.0079 3.5896 0.5407 C 0 0 0 0 0 0 9.2682 3.2643 1.6937 C 0 0 0 0 0 0 7.8843 2.9691 1.6050 C 0 0 0 0 0 0 7.0959 2.6732 2.6982 O 0 0 0 0 0 0 7.7032 2.6407 3.9812 C 0 0 0 0 0 0 -4.1491 5.6523 1.2480 H 0 0 0 0 0 0 -3.5911 7.0570 0.3410 H 0 0 0 0 0 0 -4.3006 5.6851 -0.5085 H 0 0 0 0 0 0 -1.6494 5.6418 1.0353 H 0 0 0 0 0 0 -1.8014 5.6747 -0.7272 H 0 0 0 0 0 0 0.2090 4.7107 -0.0283 H 0 0 0 0 0 0 1.7180 0.6819 -0.2397 H 0 0 0 0 0 0 -0.5702 -0.1958 -0.0477 H 0 0 0 0 0 0 -3.3488 2.0142 0.2294 H 0 0 0 0 0 0 2.4837 4.4123 -0.5670 H 0 0 0 0 0 0 5.1064 -0.7493 1.2225 H 0 0 0 0 0 0 7.5261 3.3766 -1.7862 H 0 0 0 0 0 0 9.9423 3.8912 -1.5983 H 0 0 0 0 0 0 11.0609 3.8169 0.6220 H 0 0 0 0 0 0 9.7889 3.2566 2.6385 H 0 0 0 0 0 0 8.4859 1.8827 4.0325 H 0 0 0 0 0 0 8.1197 3.6123 4.2501 H 0 0 0 0 0 0 6.9507 2.3874 4.7278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03853033 > 31.4867 > 0.000117837 > 1 > ZINC03853033-4364 $$$$ ZINC03853058 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3999 2.3743 -0.9432 C 0 0 0 0 0 0 0.6547 1.6494 0.3836 C 0 0 0 0 0 0 0.6056 2.5938 1.5928 C 0 0 0 0 0 0 0.8604 1.8943 2.8864 C 0 0 0 0 0 0 2.0225 1.8773 3.6164 C 0 0 0 0 0 0 1.9059 1.0983 4.8027 C 0 0 0 0 0 0 0.6752 0.5275 4.9782 C 0 0 0 0 0 0 -0.3882 0.9432 3.6612 S 0 0 0 0 0 0 0.2627 -0.2727 6.0207 N 0 0 0 0 0 0 1.1895 -0.4734 6.9168 C 0 0 0 0 0 0 2.5078 0.0533 6.8653 N 0 0 0 0 0 0 2.9326 0.8382 5.8416 C 0 0 0 0 0 0 4.0698 1.3095 5.7697 O 0 0 0 0 0 0 3.4389 -0.3374 7.9360 C 0 0 0 0 0 0 3.1438 0.4240 9.2262 C 0 0 0 0 0 0 2.1110 0.1991 9.8563 O 0 0 0 0 0 0 4.0476 1.3207 9.6285 N 0 0 0 0 0 0 3.8378 2.0713 10.7805 N 0 0 0 0 0 0 4.4898 3.2722 11.0290 C 0 0 0 0 0 0 4.0532 4.1091 11.9876 C 0 0 0 0 0 0 2.8693 3.8842 12.9106 C 0 0 0 0 0 0 5.6072 3.5805 10.1837 C 0 0 0 0 0 0 5.7405 4.6613 9.3509 C 0 0 0 0 0 0 6.9828 4.6717 8.6501 C 0 0 0 0 0 0 7.7833 3.6057 8.9702 C 0 0 0 0 0 0 7.0306 2.5658 10.1489 S 0 0 0 0 0 0 1.1461 3.1495 -1.1199 H 0 0 0 0 0 0 0.4411 1.6773 -1.7806 H 0 0 0 0 0 0 -0.5833 2.8459 -0.9528 H 0 0 0 0 0 0 -0.0846 0.8570 0.5085 H 0 0 0 0 0 0 1.6277 1.1578 0.3454 H 0 0 0 0 0 0 1.3359 3.3935 1.4629 H 0 0 0 0 0 0 -0.3691 3.0816 1.6366 H 0 0 0 0 0 0 2.9396 2.3836 3.3516 H 0 0 0 0 0 0 0.9966 -1.0915 7.7956 H 0 0 0 0 0 0 3.3381 -1.4042 8.1410 H 0 0 0 0 0 0 4.4848 -0.2031 7.6539 H 0 0 0 0 0 0 4.8822 1.5524 9.1053 H 0 0 0 0 0 0 2.9810 1.8528 11.2776 H 0 0 0 0 0 0 4.5807 5.0413 12.1370 H 0 0 0 0 0 0 2.1372 4.6801 12.7728 H 0 0 0 0 0 0 2.3676 2.9325 12.7401 H 0 0 0 0 0 0 3.2021 3.9066 13.9484 H 0 0 0 0 0 0 4.9923 5.4290 9.2165 H 0 0 0 0 0 0 7.2404 5.4513 7.9473 H 0 0 0 0 0 0 8.7691 3.3704 8.5946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC03853058 > -29.2758 > 0.000113953 > 1 > ZINC03853058-4365 $$$$ ZINC03853068 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.6536 -2.3652 -5.1891 C 0 0 0 0 0 0 -0.2161 -3.1438 -4.1875 C 0 0 0 0 0 0 0.3306 -3.0909 -2.8198 N 0 0 0 0 0 0 -0.0157 -2.1399 -1.9283 C 0 0 0 0 0 0 -0.7948 -1.2097 -2.1295 O 0 0 0 0 0 0 0.7430 -2.4697 -0.7391 C 0 0 0 0 0 0 0.7953 -1.8354 0.4539 C 0 0 0 0 0 0 0.0107 -0.6862 0.9399 C 0 0 0 0 0 0 -1.3786 -0.5736 0.7237 C 0 0 0 0 0 0 -2.0854 0.5443 1.2004 C 0 0 0 0 0 0 -1.4121 1.5687 1.8988 C 0 0 0 0 0 0 -0.0269 1.4603 2.1475 C 0 0 0 0 0 0 0.6750 0.3298 1.6588 C 0 0 0 0 0 0 0.5637 2.4930 2.8478 O 0 0 0 0 0 0 1.9509 2.3991 3.1384 C 0 0 0 0 0 0 -2.0795 2.6685 2.3855 O 0 0 0 0 0 0 -2.8429 3.4240 1.4395 C 0 0 0 0 0 0 -1.9748 4.4943 0.7641 C 0 0 0 0 0 0 -2.4551 5.1679 -0.1457 O 0 0 0 0 0 0 -0.7281 4.6396 1.2445 N 0 0 0 0 0 0 0.2990 5.5363 0.8492 C 0 0 0 0 0 0 1.3354 5.7821 1.7747 C 0 0 0 0 0 0 2.4009 6.6419 1.4447 C 0 0 0 0 0 0 2.4423 7.2589 0.1803 C 0 0 0 0 0 0 1.4181 7.0121 -0.7532 C 0 0 0 0 0 0 0.3518 6.1526 -0.4241 C 0 0 0 0 0 0 1.4791 -3.5797 -1.0711 N 0 0 0 0 0 0 1.2393 -3.9821 -2.3293 C 0 0 0 0 0 0 1.9579 -5.3018 -3.0434 S 0 0 0 0 0 0 0.7351 -1.3136 -4.9115 H 0 0 0 0 0 0 1.6614 -2.7777 -5.2502 H 0 0 0 0 0 0 0.2216 -2.4078 -6.1894 H 0 0 0 0 0 0 -0.3340 -4.1760 -4.5205 H 0 0 0 0 0 0 -1.2264 -2.7302 -4.1959 H 0 0 0 0 0 0 1.4556 -2.2540 1.1993 H 0 0 0 0 0 0 -1.9199 -1.3453 0.1961 H 0 0 0 0 0 0 -3.1507 0.6013 1.0341 H 0 0 0 0 0 0 1.7369 0.2265 1.8187 H 0 0 0 0 0 0 2.2563 3.2641 3.7268 H 0 0 0 0 0 0 2.1781 1.5083 3.7256 H 0 0 0 0 0 0 2.5479 2.3952 2.2254 H 0 0 0 0 0 0 -3.3203 2.8113 0.6750 H 0 0 0 0 0 0 -3.6457 3.9291 1.9766 H 0 0 0 0 0 0 -0.5160 4.0177 2.0167 H 0 0 0 0 0 0 1.3139 5.3198 2.7504 H 0 0 0 0 0 0 3.1854 6.8303 2.1630 H 0 0 0 0 0 0 3.2581 7.9201 -0.0744 H 0 0 0 0 0 0 1.4478 7.4805 -1.7262 H 0 0 0 0 0 0 -0.4117 5.9736 -1.1666 H 0 0 0 0 0 0 2.1191 -4.0506 -0.4513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 M END > ZINC03853068 > 36.7097 > 9.65016e-05 > 1 > ZINC03853068-4366 $$$$ ZINC03853107 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 9.3658 6.4490 -2.5592 C 0 0 0 0 0 0 9.9505 6.1394 -1.1937 C 0 0 0 0 0 0 11.2618 6.5577 -0.8813 C 0 0 0 0 0 0 11.8166 6.2772 0.3814 C 0 0 0 0 0 0 11.0635 5.5763 1.3408 C 0 0 0 0 0 0 9.7570 5.1606 1.0271 C 0 0 0 0 0 0 9.1701 5.4317 -0.2456 C 0 0 0 0 0 0 7.8677 4.9621 -0.4218 N 0 0 0 0 0 0 7.4606 4.3431 0.6903 C 0 0 0 0 0 0 8.6140 4.2781 2.0349 S 0 0 0 0 0 0 6.1553 3.8074 0.6745 N 0 0 0 0 0 0 5.5018 3.1447 1.6414 C 0 0 0 0 0 0 5.9704 2.8916 2.7481 O 0 0 0 0 0 0 4.0802 2.6847 1.3192 C 0 0 0 0 0 0 3.4892 3.1167 -0.3553 S 0 0 0 0 0 0 1.8838 2.4149 -0.2687 C 0 0 0 0 0 0 1.0609 2.4998 -1.3233 N 0 0 0 0 0 0 1.3085 2.9523 -2.1874 H 0 0 0 0 0 0 -0.1185 1.8692 -0.9753 C 0 0 0 0 0 0 -1.3357 1.6301 -1.6339 C 0 0 0 0 0 0 -2.3502 0.9307 -0.9467 C 0 0 0 0 0 0 -2.1512 0.4756 0.3823 C 0 0 0 0 0 0 -0.9134 0.7310 1.0219 C 0 0 0 0 0 0 0.1149 1.4263 0.3590 C 0 0 0 0 0 0 1.3826 1.7792 0.7879 N 0 0 0 0 0 0 -3.2195 -0.2566 1.0955 N 0 3 0 0 0 0 -4.2760 -0.4567 0.5054 O 0 0 0 0 0 0 -2.9956 -0.6280 2.2430 O 0 5 0 0 0 0 8.4630 7.0514 -2.4526 H 0 0 0 0 0 0 10.0690 6.9954 -3.1877 H 0 0 0 0 0 0 9.0973 5.5240 -3.0705 H 0 0 0 0 0 0 11.8493 7.0969 -1.6111 H 0 0 0 0 0 0 12.8226 6.6016 0.6124 H 0 0 0 0 0 0 11.4778 5.3547 2.3138 H 0 0 0 0 0 0 5.6381 3.9388 -0.1814 H 0 0 0 0 0 0 3.4065 3.1183 2.0590 H 0 0 0 0 0 0 4.0361 1.6024 1.4456 H 0 0 0 0 0 0 -1.4984 1.9719 -2.6455 H 0 0 0 0 0 0 -3.2952 0.7370 -1.4379 H 0 0 0 0 0 0 -0.7483 0.3905 2.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03853107 > -39.6891 > 0.0001237 > 1 > ZINC03853107-4367 $$$$ ZINC03853107 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.1874 6.9988 0.8927 C 0 0 0 0 0 0 10.0640 5.5776 0.3747 C 0 0 0 0 0 0 11.2140 4.7646 0.2831 C 0 0 0 0 0 0 11.1158 3.4451 -0.1962 C 0 0 0 0 0 0 9.8678 2.9280 -0.5877 C 0 0 0 0 0 0 8.7227 3.7398 -0.4952 C 0 0 0 0 0 0 8.7951 5.0825 -0.0131 C 0 0 0 0 0 0 7.5807 5.7723 0.0254 N 0 0 0 0 0 0 6.6026 4.9829 -0.4192 C 0 0 0 0 0 0 7.0576 3.3433 -0.9137 S 0 0 0 0 0 0 5.3074 5.5450 -0.4434 N 0 0 0 0 0 0 4.1572 4.9711 -0.8234 C 0 0 0 0 0 0 4.0360 3.7972 -1.1806 O 0 0 0 0 0 0 2.8971 5.8321 -0.7476 C 0 0 0 0 0 0 1.8191 5.4039 0.6586 S 0 0 0 0 0 0 1.1931 3.7728 0.4112 C 0 0 0 0 0 0 1.7582 2.7752 -0.3137 N 0 0 0 0 0 0 2.6625 2.8956 -0.7879 H 0 0 0 0 0 0 0.9626 1.6369 -0.2512 C 0 0 0 0 0 0 1.1085 0.3744 -0.8153 C 0 0 0 0 0 0 0.0872 -0.5628 -0.5352 C 0 0 0 0 0 0 -1.0303 -0.2439 0.2772 C 0 0 0 0 0 0 -1.1505 1.0528 0.8406 C 0 0 0 0 0 0 -0.1420 1.9692 0.5604 C 0 0 0 0 0 0 -2.0726 -1.2596 0.5410 N 0 3 0 0 0 0 -1.9359 -2.3684 0.0388 O 0 0 0 0 0 0 -3.0178 -0.9316 1.2495 O 0 5 0 0 0 0 9.5687 7.1312 1.7808 H 0 0 0 0 0 0 11.2162 7.2467 1.1548 H 0 0 0 0 0 0 9.8498 7.7062 0.1346 H 0 0 0 0 0 0 12.1796 5.1507 0.5800 H 0 0 0 0 0 0 12.0048 2.8312 -0.2636 H 0 0 0 0 0 0 9.7879 1.9161 -0.9583 H 0 0 0 0 0 0 5.2728 6.5059 -0.1387 H 0 0 0 0 0 0 2.3348 5.7207 -1.6754 H 0 0 0 0 0 0 3.1654 6.8869 -0.6739 H 0 0 0 0 0 0 1.9524 0.1042 -1.4381 H 0 0 0 0 0 0 0.1581 -1.5605 -0.9537 H 0 0 0 0 0 0 -2.0053 1.2881 1.4612 H 0 0 0 0 0 0 0.0412 3.2963 0.9526 N 0 3 0 0 0 0 -0.5600 3.8534 1.5477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 40 41 1 0 0 0 M CHG 3 25 1 27 -1 40 1 M END > ZINC03853107 > -13.115 > 0.000104127 > 1 > ZINC03853107-4368 $$$$ ZINC03853126 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7206 -2.6210 0.2585 C 0 0 0 0 0 0 -1.7325 -3.0756 -0.6547 O 0 0 0 0 0 0 -0.7692 -2.1762 -1.0645 C 0 0 0 0 0 0 -0.6898 -0.8284 -0.6339 C 0 0 0 0 0 0 0.3387 0.0170 -1.1011 C 0 0 0 0 0 0 1.2820 -0.4812 -2.0251 C 0 0 0 0 0 0 1.2123 -1.8178 -2.4584 C 0 0 0 0 0 0 0.1919 -2.6552 -1.9753 C 0 0 0 0 0 0 0.1119 -3.9503 -2.3834 O 0 0 0 0 0 0 0.3858 1.4130 -0.6477 C 0 0 0 0 0 0 1.4398 2.1042 -0.1577 C 0 0 0 0 0 0 2.7807 1.6886 0.1996 C 0 0 0 0 0 0 3.2647 0.4443 0.3519 C 0 0 0 0 0 0 3.4690 2.8340 0.4764 N 0 0 0 0 0 0 4.2605 2.8828 1.1044 H 0 0 0 0 0 0 2.6075 3.9196 0.4510 N 0 0 0 0 0 0 1.3622 3.5401 0.0873 C 0 0 0 0 0 0 0.3740 4.2665 -0.0229 O 0 0 0 0 0 0 3.0631 5.1989 0.8625 C 0 0 0 0 0 0 4.3087 5.3490 1.3297 N 0 0 0 0 0 0 4.6044 6.6699 1.6966 C 0 0 0 0 0 0 3.5346 7.5119 1.4934 C 0 0 0 0 0 0 2.1393 6.6947 0.8411 S 0 0 0 0 0 0 5.9332 7.0038 2.2304 C 0 0 0 0 0 0 6.1410 8.2183 2.9238 C 0 0 0 0 0 0 7.4144 8.5457 3.4317 C 0 0 0 0 0 0 8.4945 7.6634 3.2496 C 0 0 0 0 0 0 8.3013 6.4534 2.5594 C 0 0 0 0 0 0 7.0279 6.1258 2.0524 C 0 0 0 0 0 0 9.7167 7.9786 3.7371 F 0 0 0 0 0 0 -2.2747 -2.2969 1.1999 H 0 0 0 0 0 0 -3.3081 -1.8043 -0.1635 H 0 0 0 0 0 0 -3.4066 -3.4376 0.4834 H 0 0 0 0 0 0 -1.4062 -0.4211 0.0625 H 0 0 0 0 0 0 2.0641 0.1619 -2.4026 H 0 0 0 0 0 0 1.9374 -2.2003 -3.1616 H 0 0 0 0 0 0 -0.6376 -4.3480 -1.9609 H 0 0 0 0 0 0 -0.5232 1.9682 -0.8373 H 0 0 0 0 0 0 2.6589 -0.4340 0.1900 H 0 0 0 0 0 0 4.2848 0.2763 0.6647 H 0 0 0 0 0 0 3.4810 8.5727 1.6800 H 0 0 0 0 0 0 5.3239 8.9059 3.0799 H 0 0 0 0 0 0 7.5673 9.4732 3.9635 H 0 0 0 0 0 0 9.1330 5.7788 2.4195 H 0 0 0 0 0 0 6.8970 5.1951 1.5202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03853126 > 24.9379 > 8.19961e-05 > 1 > ZINC03853126-4369 $$$$ ZINC03853127 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.4920 -2.5925 -1.6827 C 0 0 0 0 0 0 -5.8935 -1.5496 -0.8068 O 0 0 0 0 0 0 -4.9069 -0.7877 -0.2141 C 0 0 0 0 0 0 -3.5155 -0.9959 -0.3854 C 0 0 0 0 0 0 -2.5742 -0.1625 0.2568 C 0 0 0 0 0 0 -3.0333 0.8812 1.0895 C 0 0 0 0 0 0 -4.4121 1.0961 1.2680 C 0 0 0 0 0 0 -5.3381 0.2631 0.6175 C 0 0 0 0 0 0 -6.6751 0.4550 0.7811 O 0 0 0 0 0 0 -1.1389 -0.4318 0.0601 C 0 0 0 0 0 0 -0.1283 0.4255 -0.2191 C 0 0 0 0 0 0 1.2741 0.0925 -0.3177 C 0 0 0 0 0 0 1.8416 -1.1201 -0.1999 C 0 0 0 0 0 0 1.9308 1.2581 -0.5769 N 0 0 0 0 0 0 2.8187 1.3356 -1.0553 H 0 0 0 0 0 0 1.0202 2.2894 -0.7277 N 0 0 0 0 0 0 -0.2448 1.8543 -0.5269 C 0 0 0 0 0 0 -1.2619 2.5389 -0.6235 O 0 0 0 0 0 0 1.4688 3.5805 -1.1114 C 0 0 0 0 0 0 2.7628 3.7852 -1.3885 N 0 0 0 0 0 0 3.0458 5.1094 -1.7535 C 0 0 0 0 0 0 1.9177 5.8978 -1.7447 C 0 0 0 0 0 0 0.4808 5.0251 -1.2826 S 0 0 0 0 0 0 4.4225 5.4998 -2.0916 C 0 0 0 0 0 0 4.6735 6.7021 -2.7919 C 0 0 0 0 0 0 5.9919 7.0837 -3.1126 C 0 0 0 0 0 0 7.0739 6.2685 -2.7344 C 0 0 0 0 0 0 6.8375 5.0714 -2.0352 C 0 0 0 0 0 0 5.5192 4.6896 -1.7154 C 0 0 0 0 0 0 8.3392 6.6357 -3.0423 F 0 0 0 0 0 0 -4.9019 -3.3466 -1.1601 H 0 0 0 0 0 0 -6.3767 -3.0869 -2.0838 H 0 0 0 0 0 0 -4.9194 -2.2060 -2.5270 H 0 0 0 0 0 0 -3.1457 -1.7907 -1.0137 H 0 0 0 0 0 0 -2.3302 1.5260 1.5960 H 0 0 0 0 0 0 -4.7586 1.8994 1.9010 H 0 0 0 0 0 0 -7.1307 -0.1904 0.2580 H 0 0 0 0 0 0 -0.8720 -1.4600 0.2458 H 0 0 0 0 0 0 1.2605 -2.0081 -0.0003 H 0 0 0 0 0 0 2.9099 -1.2483 -0.2979 H 0 0 0 0 0 0 1.8408 6.9486 -1.9751 H 0 0 0 0 0 0 3.8566 7.3382 -3.0968 H 0 0 0 0 0 0 6.1781 8.0015 -3.6505 H 0 0 0 0 0 0 7.6705 4.4486 -1.7444 H 0 0 0 0 0 0 5.3544 3.7699 -1.1735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03853127 > 26.8098 > 0.000105616 > 1 > ZINC03853127-4370 $$$$ ZINC03853149 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.8350 -0.0380 -3.0250 C 0 0 0 0 0 0 -8.8654 0.0449 -2.0526 O 0 0 0 0 0 0 -8.8613 1.1142 -1.1797 C 0 0 0 0 0 0 -7.8449 2.0990 -1.1471 C 0 0 0 0 0 0 -7.9098 3.1657 -0.2237 C 0 0 0 0 0 0 -8.9940 3.2502 0.6773 C 0 0 0 0 0 0 -10.0206 2.2760 0.6579 C 0 0 0 0 0 0 -9.9385 1.2128 -0.2691 C 0 0 0 0 0 0 -10.9353 0.2725 -0.2943 O 0 0 0 0 0 0 -10.6324 -0.8784 0.4745 C 0 0 0 0 0 0 -11.1077 2.2905 1.5081 O 0 0 0 0 0 0 -11.2926 3.4194 2.3479 C 0 0 0 0 0 0 -6.8658 4.1507 -0.1862 N 0 0 0 0 0 0 -5.7962 3.8743 0.6248 C 0 0 0 0 0 0 -5.7393 2.7879 1.2050 O 0 0 0 0 0 0 -4.7409 4.9020 0.7505 C 0 0 0 0 0 0 -3.6624 4.8365 1.5800 C 0 0 0 0 0 0 -3.2667 3.8855 2.6392 C 0 0 0 0 0 0 -4.0627 3.1587 3.4874 C 0 0 0 0 0 0 -3.2399 2.4022 4.3079 N 0 0 0 0 0 0 -3.5895 1.7675 5.0098 H 0 0 0 0 0 0 -1.9081 2.6204 4.0115 C 0 0 0 0 0 0 -1.8986 3.5680 2.9454 C 0 0 0 0 0 0 -0.6369 3.9687 2.4453 C 0 0 0 0 0 0 0.5594 3.4498 2.9836 C 0 0 0 0 0 0 0.5189 2.5153 4.0365 C 0 0 0 0 0 0 -0.7213 2.0973 4.5540 C 0 0 0 0 0 0 -4.8576 6.0694 -0.1292 C 0 0 0 0 0 0 -4.0286 6.9760 -0.2041 O 0 0 0 0 0 0 -5.9554 6.1541 -0.8817 N 0 0 0 0 0 0 -6.9860 5.2863 -0.9559 C 0 0 0 0 0 0 -8.2504 5.6986 -1.9674 S 0 0 0 0 0 0 -7.8281 0.8381 -3.6750 H 0 0 0 0 0 0 -6.8557 -0.1525 -2.5587 H 0 0 0 0 0 0 -8.0045 -0.9124 -3.6532 H 0 0 0 0 0 0 -7.0037 2.0530 -1.8205 H 0 0 0 0 0 0 -9.0196 4.0706 1.3767 H 0 0 0 0 0 0 -9.7467 -1.3901 0.0955 H 0 0 0 0 0 0 -10.4655 -0.6195 1.5211 H 0 0 0 0 0 0 -11.4678 -1.5768 0.4304 H 0 0 0 0 0 0 -10.4894 3.5059 3.0806 H 0 0 0 0 0 0 -11.3578 4.3418 1.7691 H 0 0 0 0 0 0 -12.2278 3.3085 2.8967 H 0 0 0 0 0 0 -2.9671 5.6638 1.5339 H 0 0 0 0 0 0 -5.1392 3.1095 3.5786 H 0 0 0 0 0 0 -0.5933 4.6825 1.6373 H 0 0 0 0 0 0 1.5127 3.7699 2.5860 H 0 0 0 0 0 0 1.4388 2.1201 4.4450 H 0 0 0 0 0 0 -0.7575 1.3806 5.3601 H 0 0 0 0 0 0 -6.0278 6.9760 -1.4615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 M END > ZINC03853149 > 30.5991 > 9.90431e-05 > 1 > ZINC03853149-4371 $$$$ ZINC03853171 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.2945 3.0318 5.0649 C 0 0 0 0 0 0 2.0626 4.3669 5.0741 C 0 0 0 0 0 0 2.9176 4.4432 6.3510 C 0 0 0 0 0 0 1.0854 5.5561 5.0486 C 0 0 0 0 0 0 2.9835 4.4680 3.9266 N 0 0 2 0 0 0 2.6076 4.0881 2.2819 S 0 0 0 0 0 0 3.7194 4.6143 1.4789 O 0 0 0 0 0 0 1.2205 4.4943 2.0130 O 0 0 0 0 0 0 2.7195 2.3005 2.2349 C 0 0 0 0 0 0 1.6182 1.5369 1.8047 C 0 0 0 0 0 0 1.7033 0.1304 1.7982 C 0 0 0 0 0 0 2.8817 -0.5174 2.2317 C 0 0 0 0 0 0 3.9898 0.2636 2.6466 C 0 0 0 0 0 0 3.9059 1.6700 2.6520 C 0 0 0 0 0 0 2.9024 -1.9377 2.1854 N 0 0 0 0 0 0 3.6699 -2.7916 2.8845 C 0 0 0 0 0 0 4.4690 -2.4398 3.7487 O 0 0 0 0 0 0 3.3711 -4.1680 2.5184 C 0 0 0 0 0 0 4.2018 -5.2213 2.6927 C 0 0 0 0 0 0 5.6006 -5.2749 3.1706 C 0 0 0 0 0 0 6.5657 -4.3384 2.7326 C 0 0 0 0 0 0 7.8954 -4.4030 3.1914 C 0 0 0 0 0 0 8.2794 -5.4110 4.0941 C 0 0 0 0 0 0 7.3302 -6.3521 4.5341 C 0 0 0 0 0 0 5.9990 -6.2883 4.0772 C 0 0 0 0 0 0 4.8715 -7.4689 4.6486 Cl 0 0 0 0 0 0 1.9683 2.1745 5.0483 H 0 0 0 0 0 0 0.6715 2.9340 5.9547 H 0 0 0 0 0 0 0.6262 2.9545 4.2071 H 0 0 0 0 0 0 3.4825 5.3753 6.4001 H 0 0 0 0 0 0 2.2964 4.3961 7.2466 H 0 0 0 0 0 0 3.6308 3.6198 6.4092 H 0 0 0 0 0 0 0.4254 5.5257 4.1819 H 0 0 0 0 0 0 0.4478 5.5650 5.9332 H 0 0 0 0 0 0 1.6162 6.5084 5.0180 H 0 0 0 0 0 0 3.9754 4.3746 4.1332 H 0 0 0 0 0 0 0.7142 2.0364 1.4867 H 0 0 0 0 0 0 0.8491 -0.4426 1.4677 H 0 0 0 0 0 0 4.9165 -0.1956 2.9588 H 0 0 0 0 0 0 4.7469 2.2690 2.9675 H 0 0 0 0 0 0 2.2252 -2.3661 1.5766 H 0 0 0 0 0 0 2.3983 -4.3866 2.1037 H 0 0 0 0 0 0 3.8056 -6.1850 2.4075 H 0 0 0 0 0 0 6.2902 -3.5589 2.0383 H 0 0 0 0 0 0 8.6187 -3.6757 2.8515 H 0 0 0 0 0 0 9.2983 -5.4618 4.4499 H 0 0 0 0 0 0 7.6206 -7.1270 5.2279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 M END > ZINC03853171 > 4.0666 > 0.000105618 > 1 > 5_R_6_2_36 > 5_R_6_2_36 > ZINC03853171-4372 $$$$ ZINC03853175 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3511 -1.2197 -3.8300 C 0 0 0 0 0 0 2.8713 -0.1628 -2.8546 C 0 0 0 0 0 0 1.8221 0.1695 -1.9589 O 0 0 0 0 0 0 2.0624 1.1066 -0.9743 C 0 0 0 0 0 0 3.3002 1.7781 -0.8060 C 0 0 0 0 0 0 3.4839 2.7252 0.2240 C 0 0 0 0 0 0 2.4085 3.0117 1.0914 C 0 0 0 0 0 0 1.1765 2.3533 0.9380 C 0 0 0 0 0 0 1.0036 1.4049 -0.0887 C 0 0 0 0 0 0 -0.2041 0.7796 -0.2190 O 0 0 0 0 0 0 -0.2683 2.7513 2.1146 Br 0 0 0 0 0 0 4.7968 3.3830 0.3495 C 0 0 0 0 0 0 5.5125 3.6712 1.4612 C 0 0 0 0 0 0 5.2539 3.3165 2.8452 C 0 0 0 0 0 0 4.3385 2.6628 3.3364 O 0 0 0 0 0 0 6.2601 3.8298 3.5405 N 0 0 0 0 0 0 7.1915 4.4617 2.7245 N 0 0 0 0 0 0 6.7746 4.3889 1.4473 C 0 0 0 0 0 0 7.3518 4.8532 0.4638 O 0 0 0 0 0 0 8.3583 5.0752 3.2667 C 0 0 0 0 0 0 9.5660 5.1402 2.5328 C 0 0 0 0 0 0 10.7130 5.7300 3.0971 C 0 0 0 0 0 0 10.6685 6.2569 4.4009 C 0 0 0 0 0 0 9.4741 6.1943 5.1455 C 0 0 0 0 0 0 8.3251 5.6046 4.5790 C 0 0 0 0 0 0 9.4219 6.7698 6.5462 C 0 0 0 0 0 0 2.0296 -2.1151 -3.2975 H 0 0 0 0 0 0 1.4974 -0.8421 -4.3933 H 0 0 0 0 0 0 3.1232 -1.5101 -4.5423 H 0 0 0 0 0 0 3.1937 0.7201 -3.4087 H 0 0 0 0 0 0 3.7284 -0.5588 -2.3079 H 0 0 0 0 0 0 4.1335 1.5739 -1.4603 H 0 0 0 0 0 0 2.5141 3.7409 1.8801 H 0 0 0 0 0 0 -0.8081 1.0668 0.4503 H 0 0 0 0 0 0 5.2025 3.7374 -0.5886 H 0 0 0 0 0 0 6.4988 3.7382 4.5145 H 0 0 0 0 0 0 9.6293 4.7370 1.5322 H 0 0 0 0 0 0 11.6292 5.7780 2.5264 H 0 0 0 0 0 0 11.5539 6.7108 4.8234 H 0 0 0 0 0 0 7.4132 5.5812 5.1570 H 0 0 0 0 0 0 9.0825 7.8055 6.5149 H 0 0 0 0 0 0 8.7371 6.2023 7.1769 H 0 0 0 0 0 0 10.4060 6.7464 7.0154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03853175 > 17.1117 > 8.45886e-05 > 1 > ZINC03853175-4373 $$$$ ZINC03853176 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7339 -1.5882 -3.6905 C 0 0 0 0 0 0 3.1301 -0.4304 -2.7729 C 0 0 0 0 0 0 1.9812 -0.0293 -2.0430 O 0 0 0 0 0 0 2.1000 1.0025 -1.1338 C 0 0 0 0 0 0 3.3050 1.7108 -0.8937 C 0 0 0 0 0 0 3.3621 2.7556 0.0532 C 0 0 0 0 0 0 2.1923 3.1043 0.7608 C 0 0 0 0 0 0 0.9915 2.4103 0.5353 C 0 0 0 0 0 0 0.9447 1.3642 -0.4066 C 0 0 0 0 0 0 -0.2351 0.7060 -0.6103 O 0 0 0 0 0 0 -0.5809 2.8916 1.4975 Br 0 0 0 0 0 0 4.6449 3.4503 0.2610 C 0 0 0 0 0 0 5.2341 3.8420 1.4144 C 0 0 0 0 0 0 6.4728 4.5868 1.4700 C 0 0 0 0 0 0 7.1642 5.0047 0.5449 O 0 0 0 0 0 0 6.7385 4.7580 2.7572 N 0 0 0 0 0 0 5.7675 4.1825 3.5688 N 0 0 0 0 0 0 4.8361 3.5942 2.7946 C 0 0 0 0 0 0 3.8664 2.9570 3.2035 O 0 0 0 0 0 0 5.8629 4.2366 4.9901 C 0 0 0 0 0 0 4.7069 4.2768 5.8045 C 0 0 0 0 0 0 4.8233 4.3549 7.2053 C 0 0 0 0 0 0 6.0940 4.3985 7.8078 C 0 0 0 0 0 0 7.2539 4.3648 7.0088 C 0 0 0 0 0 0 7.1365 4.2851 5.6057 C 0 0 0 0 0 0 8.6230 4.4015 7.6570 C 0 0 0 0 0 0 2.3576 -2.4316 -3.1112 H 0 0 0 0 0 0 1.9498 -1.2836 -4.3840 H 0 0 0 0 0 0 3.5858 -1.9343 -4.2756 H 0 0 0 0 0 0 3.5098 0.3986 -3.3721 H 0 0 0 0 0 0 3.9197 -0.7549 -2.0934 H 0 0 0 0 0 0 4.2092 1.4610 -1.4268 H 0 0 0 0 0 0 2.2024 3.9076 1.4818 H 0 0 0 0 0 0 -0.9130 1.0429 -0.0428 H 0 0 0 0 0 0 5.1421 3.7394 -0.6552 H 0 0 0 0 0 0 7.4758 5.2645 3.2195 H 0 0 0 0 0 0 3.7193 4.2505 5.3666 H 0 0 0 0 0 0 3.9338 4.3803 7.8181 H 0 0 0 0 0 0 6.1720 4.4545 8.8845 H 0 0 0 0 0 0 8.0360 4.2416 5.0098 H 0 0 0 0 0 0 8.9845 3.3874 7.8298 H 0 0 0 0 0 0 9.3424 4.9199 7.0225 H 0 0 0 0 0 0 8.5878 4.9200 8.6157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03853176 > 17.2243 > 0.00011536 > 1 > ZINC03853176-4374 $$$$ ZINC03853259 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6894 4.0401 -3.6736 C 0 0 0 0 0 0 1.5893 3.9598 -2.6139 C 0 0 0 0 0 0 2.1402 3.3769 -1.4425 O 0 0 0 0 0 0 1.3054 3.1825 -0.3602 C 0 0 0 0 0 0 -0.0577 3.5672 -0.3128 C 0 0 0 0 0 0 -0.8369 3.3150 0.8362 C 0 0 0 0 0 0 -0.2400 2.7048 1.9600 C 0 0 0 0 0 0 1.1132 2.3211 1.9242 C 0 0 0 0 0 0 1.8747 2.5604 0.7672 C 0 0 0 0 0 0 3.1853 2.1987 0.7140 O 0 0 0 0 0 0 -2.2358 3.7719 0.8761 C 0 0 0 0 0 0 -3.3912 3.0639 1.0205 C 0 0 0 0 0 0 -3.4365 1.5977 1.0593 C 0 0 0 0 0 0 -2.4392 0.7871 0.9312 N 0 0 0 0 0 0 -4.7209 1.0845 1.2414 N 0 0 0 0 0 0 -5.8577 1.8736 1.3586 C 0 0 0 0 0 0 -5.8629 3.1672 1.3092 N 0 0 0 0 0 0 -4.6528 3.8486 1.1315 C 0 0 0 0 0 0 -4.6671 5.0786 1.0746 O 0 0 0 0 0 0 -7.2671 0.7826 1.5838 S 0 0 0 0 0 0 -6.1345 -0.5759 1.4934 C 0 0 0 0 0 0 -4.9079 -0.2390 1.3169 N 0 0 0 0 0 0 -6.5171 -1.9950 1.6106 C 0 0 0 0 0 0 -7.5731 -2.4391 0.7870 C 0 0 0 0 0 0 -7.9825 -3.7846 0.8453 C 0 0 0 0 0 0 -7.3400 -4.6773 1.7240 C 0 0 0 0 0 0 -6.2907 -4.2290 2.5504 C 0 0 0 0 0 0 -5.8656 -2.8827 2.5108 C 0 0 0 0 0 0 -4.7452 -2.4474 3.4458 C 0 0 0 0 0 0 3.5233 4.6498 -3.3252 H 0 0 0 0 0 0 3.0746 3.0485 -3.9118 H 0 0 0 0 0 0 2.3118 4.4834 -4.5950 H 0 0 0 0 0 0 0.7621 3.3545 -2.9885 H 0 0 0 0 0 0 1.2122 4.9611 -2.3999 H 0 0 0 0 0 0 -0.5320 4.0518 -1.1513 H 0 0 0 0 0 0 -0.8258 2.5166 2.8473 H 0 0 0 0 0 0 1.5653 1.8431 2.7801 H 0 0 0 0 0 0 3.5137 2.4332 -0.1435 H 0 0 0 0 0 0 -2.2964 4.8503 0.8521 H 0 0 0 0 0 0 -2.7822 -0.1633 0.9869 H 0 0 0 0 0 0 -8.0674 -1.7625 0.1043 H 0 0 0 0 0 0 -8.7874 -4.1334 0.2142 H 0 0 0 0 0 0 -7.6541 -5.7106 1.7666 H 0 0 0 0 0 0 -5.8149 -4.9304 3.2211 H 0 0 0 0 0 0 -5.0034 -1.5246 3.9661 H 0 0 0 0 0 0 -4.5458 -3.2045 4.2046 H 0 0 0 0 0 0 -3.8227 -2.2861 2.8874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03853259 > 38.4855 > 0.000105946 > 1 > ZINC03853259-4375 $$$$ ZINC03853305 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.9372 12.7306 -1.6819 C 0 0 0 0 0 0 2.8559 11.4481 -0.8342 C 0 0 0 0 0 0 3.9311 11.5006 0.2650 C 0 0 0 0 0 0 3.0938 10.2032 -1.7087 C 0 0 0 0 0 0 1.5454 11.3919 -0.1598 N 0 0 1 0 0 0 0.0355 10.9738 -0.8919 S 0 0 0 0 0 0 0.0237 11.4891 -2.2684 O 0 0 0 0 0 0 -1.0019 11.3642 0.0725 O 0 0 0 0 0 0 0.0778 9.1826 -0.9251 C 0 0 0 0 0 0 0.1090 8.4729 0.2896 C 0 0 0 0 0 0 0.1571 7.0646 0.2759 C 0 0 0 0 0 0 0.1883 6.3624 -0.9497 C 0 0 0 0 0 0 0.1403 7.0879 -2.1666 C 0 0 0 0 0 0 0.0862 8.4958 -2.1534 C 0 0 0 0 0 0 0.2191 4.9429 -0.8917 N 0 0 0 0 0 0 0.6738 4.0757 -1.8124 C 0 0 0 0 0 0 1.2145 4.4154 -2.8616 O 0 0 0 0 0 0 0.5002 2.7048 -1.3576 C 0 0 0 0 0 0 0.3775 1.6238 -2.1611 C 0 0 0 0 0 0 0.2763 1.5230 -3.6304 C 0 0 0 0 0 0 -0.4567 2.4450 -4.4127 C 0 0 0 0 0 0 -0.5188 2.3074 -5.8132 C 0 0 0 0 0 0 0.1496 1.2442 -6.4470 C 0 0 0 0 0 0 0.8789 0.3189 -5.6782 C 0 0 0 0 0 0 0.9405 0.4590 -4.2777 C 0 0 0 0 0 0 0.0728 1.0731 -8.1614 Cl 0 0 0 0 0 0 2.7361 13.6194 -1.0826 H 0 0 0 0 0 0 3.9261 12.8513 -2.1253 H 0 0 0 0 0 0 2.2202 12.7251 -2.5027 H 0 0 0 0 0 0 3.9076 10.6111 0.8957 H 0 0 0 0 0 0 4.9321 11.5661 -0.1639 H 0 0 0 0 0 0 3.8011 12.3697 0.9118 H 0 0 0 0 0 0 2.4008 10.1609 -2.5491 H 0 0 0 0 0 0 4.0975 10.2112 -2.1355 H 0 0 0 0 0 0 2.9932 9.2788 -1.1391 H 0 0 0 0 0 0 1.5564 11.2292 0.8443 H 0 0 0 0 0 0 0.0868 9.0168 1.2223 H 0 0 0 0 0 0 0.1777 6.5323 1.2158 H 0 0 0 0 0 0 0.1374 6.5839 -3.1224 H 0 0 0 0 0 0 0.0541 9.0520 -3.0792 H 0 0 0 0 0 0 -0.1133 4.5305 -0.0361 H 0 0 0 0 0 0 0.5021 2.5182 -0.2940 H 0 0 0 0 0 0 0.3040 0.6710 -1.6576 H 0 0 0 0 0 0 -0.9792 3.2665 -3.9464 H 0 0 0 0 0 0 -1.0774 3.0195 -6.4022 H 0 0 0 0 0 0 1.3937 -0.4961 -6.1649 H 0 0 0 0 0 0 1.5102 -0.2547 -3.7007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03853305 > -1.60416 > 9.07322e-05 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC03853305-4376 $$$$ ZINC03853352 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2771 5.2895 -3.3732 C 0 0 0 0 0 0 -3.5388 4.5632 -2.4014 O 0 0 0 0 0 0 -4.2270 3.7559 -1.5182 C 0 0 0 0 0 0 -5.6451 3.6368 -1.5211 C 0 0 0 0 0 0 -6.2446 2.7810 -0.5866 C 0 0 0 0 0 0 -5.4971 2.0669 0.3210 C 0 0 0 0 0 0 -4.0995 2.1592 0.3548 C 0 0 0 0 0 0 -3.4550 3.0162 -0.5747 C 0 0 0 0 0 0 -1.9836 3.1355 -0.6129 C 0 0 0 0 0 0 -1.0681 2.1957 -0.3009 C 0 0 0 0 0 0 0.3599 2.3976 -0.3046 C 0 0 0 0 0 0 0.9982 3.4326 -0.4974 O 0 0 0 0 0 0 0.8630 1.1933 0.0049 N 0 0 0 0 0 0 -0.0988 0.2916 0.2605 C 0 0 0 0 0 0 0.0587 -0.8651 0.6402 O 0 0 0 0 0 0 -1.2713 0.8829 0.0550 N 0 0 0 0 0 0 2.2865 0.9375 0.2307 C 0 0 0 0 0 0 2.9545 0.3849 -1.0322 C 0 0 0 0 0 0 2.3317 0.3417 -2.0928 O 0 0 0 0 0 0 4.2193 -0.0419 -0.8772 N 0 0 0 0 0 0 5.1040 -0.5922 -1.8442 C 0 0 0 0 0 0 6.1935 -1.3534 -1.3672 C 0 0 0 0 0 0 7.1219 -1.9133 -2.2665 C 0 0 0 0 0 0 6.9748 -1.7095 -3.6502 C 0 0 0 0 0 0 5.9008 -0.9421 -4.1351 C 0 0 0 0 0 0 4.9703 -0.3809 -3.2387 C 0 0 0 0 0 0 7.8688 -2.2469 -4.5122 F 0 0 0 0 0 0 -6.3182 1.3261 1.1068 O 0 0 0 0 0 0 -7.6225 1.5959 0.6601 C 0 0 0 0 0 0 -7.5621 2.5116 -0.4035 O 0 0 0 0 0 0 -4.8353 4.6224 -4.0316 H 0 0 0 0 0 0 -4.9638 5.9969 -2.9063 H 0 0 0 0 0 0 -3.5876 5.8619 -3.9936 H 0 0 0 0 0 0 -6.2761 4.1740 -2.2113 H 0 0 0 0 0 0 -3.5502 1.6021 1.0972 H 0 0 0 0 0 0 -1.6110 4.1163 -0.8796 H 0 0 0 0 0 0 -2.1755 0.4460 0.1218 H 0 0 0 0 0 0 2.7986 1.8538 0.5287 H 0 0 0 0 0 0 2.4161 0.2280 1.0497 H 0 0 0 0 0 0 4.5680 -0.0156 0.0670 H 0 0 0 0 0 0 6.3249 -1.5237 -0.3088 H 0 0 0 0 0 0 7.9501 -2.5010 -1.8995 H 0 0 0 0 0 0 5.7932 -0.7821 -5.1975 H 0 0 0 0 0 0 4.1661 0.2141 -3.6453 H 0 0 0 0 0 0 -8.2089 2.0204 1.4761 H 0 0 0 0 0 0 -8.0926 0.6717 0.3216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03853352 > -19.4931 > 8.17697e-05 > 1 > ZINC03853352-4377 $$$$ ZINC03853400 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2799 10.5148 8.0647 C 0 0 0 0 0 0 3.5755 9.5996 7.2384 O 0 0 0 0 0 0 3.5224 9.8602 5.8845 C 0 0 0 0 0 0 4.1067 10.9876 5.2580 C 0 0 0 0 0 0 3.9936 11.1648 3.8646 C 0 0 0 0 0 0 3.3073 10.2225 3.0709 C 0 0 0 0 0 0 2.7192 9.1020 3.6975 C 0 0 0 0 0 0 2.8291 8.9283 5.0892 C 0 0 0 0 0 0 2.2590 7.8534 5.6993 O 0 0 0 0 0 0 3.2032 10.4556 1.6202 C 0 0 0 0 0 0 3.3930 9.5982 0.5924 C 0 0 0 0 0 0 3.8991 8.2182 0.6535 C 0 0 0 0 0 0 4.3283 7.6487 1.6570 O 0 0 0 0 0 0 3.8871 7.6182 -0.5540 N 0 0 0 0 0 0 3.5677 8.4203 -1.5682 C 0 0 0 0 0 0 3.6076 8.0968 -2.7549 O 0 0 0 0 0 0 3.1141 10.0218 -1.0934 S 0 0 0 0 0 0 4.3619 6.2403 -0.7496 C 0 0 0 0 0 0 3.2188 5.2455 -0.5278 C 0 0 0 0 0 0 2.0523 5.6193 -0.6466 O 0 0 0 0 0 0 3.5875 3.9974 -0.1949 N 0 0 0 0 0 0 2.7703 2.8641 0.0644 C 0 0 0 0 0 0 1.4542 2.7183 -0.4390 C 0 0 0 0 0 0 0.7110 1.5551 -0.1583 C 0 0 0 0 0 0 1.2748 0.5265 0.6174 C 0 0 0 0 0 0 2.5853 0.6585 1.1106 C 0 0 0 0 0 0 3.3315 1.8202 0.8316 C 0 0 0 0 0 0 0.5605 -0.5913 0.8846 F 0 0 0 0 0 0 3.8320 11.5088 8.0306 H 0 0 0 0 0 0 4.2401 10.1713 9.0983 H 0 0 0 0 0 0 5.3309 10.5814 7.7801 H 0 0 0 0 0 0 4.6456 11.7315 5.8235 H 0 0 0 0 0 0 4.4454 12.0317 3.4045 H 0 0 0 0 0 0 2.1777 8.3680 3.1189 H 0 0 0 0 0 0 2.4524 7.8994 6.6256 H 0 0 0 0 0 0 2.8419 11.4404 1.3624 H 0 0 0 0 0 0 5.1877 6.0187 -0.0714 H 0 0 0 0 0 0 4.7547 6.0929 -1.7569 H 0 0 0 0 0 0 4.5745 3.8688 -0.0431 H 0 0 0 0 0 0 0.9960 3.4833 -1.0483 H 0 0 0 0 0 0 -0.2934 1.4493 -0.5401 H 0 0 0 0 0 0 3.0140 -0.1352 1.7040 H 0 0 0 0 0 0 4.3351 1.9027 1.2222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03853400 > -31.3682 > 9.26886e-05 > 1 > ZINC03853400-4378 $$$$ ZINC03853401 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8395 0.4672 -0.5056 C 0 0 0 0 0 0 -0.8451 1.2568 0.6747 O 0 0 0 0 0 0 -0.1893 0.7647 1.7843 C 0 0 0 0 0 0 0.4826 -0.4801 1.8373 C 0 0 0 0 0 0 1.1250 -0.8932 3.0217 C 0 0 0 0 0 0 1.1084 -0.0781 4.1764 C 0 0 0 0 0 0 0.4368 1.1608 4.1188 C 0 0 0 0 0 0 -0.2033 1.5729 2.9360 C 0 0 0 0 0 0 -0.8503 2.7690 2.8825 O 0 0 0 0 0 0 1.7847 -0.4471 5.4332 C 0 0 0 0 0 0 2.9119 -1.1724 5.6036 C 0 0 0 0 0 0 3.4434 -1.4997 6.9299 C 0 0 0 0 0 0 2.8842 -1.2339 7.9955 O 0 0 0 0 0 0 4.6200 -2.1546 6.8661 N 0 0 0 0 0 0 5.0187 -2.4559 5.6313 C 0 0 0 0 0 0 6.0091 -3.1373 5.3672 O 0 0 0 0 0 0 3.9997 -1.8304 4.3791 S 0 0 0 0 0 0 5.3214 -2.6426 8.0628 C 0 0 0 0 0 0 6.3471 -1.6157 8.5537 C 0 0 0 0 0 0 6.4744 -0.5425 7.9644 O 0 0 0 0 0 0 7.0704 -1.9866 9.6233 N 0 0 0 0 0 0 8.0819 -1.2660 10.3148 C 0 0 0 0 0 0 8.9778 -2.0107 11.1127 C 0 0 0 0 0 0 9.9938 -1.3619 11.8416 C 0 0 0 0 0 0 10.1174 0.0379 11.7866 C 0 0 0 0 0 0 9.2222 0.7902 11.0055 C 0 0 0 0 0 0 8.2053 0.1448 10.2751 C 0 0 0 0 0 0 11.0931 0.6592 12.4888 F 0 0 0 0 0 0 -1.3289 -0.4943 -0.3444 H 0 0 0 0 0 0 0.1754 0.3001 -0.8691 H 0 0 0 0 0 0 -1.3883 0.9881 -1.2902 H 0 0 0 0 0 0 0.5171 -1.1390 0.9838 H 0 0 0 0 0 0 1.6085 -1.8574 3.0323 H 0 0 0 0 0 0 0.4126 1.8094 4.9827 H 0 0 0 0 0 0 -1.2130 2.8743 2.0131 H 0 0 0 0 0 0 1.2688 -0.1209 6.3274 H 0 0 0 0 0 0 4.6164 -2.8523 8.8689 H 0 0 0 0 0 0 5.8316 -3.5852 7.8572 H 0 0 0 0 0 0 6.9052 -2.9255 9.9473 H 0 0 0 0 0 0 8.9017 -3.0866 11.1684 H 0 0 0 0 0 0 10.6819 -1.9343 12.4455 H 0 0 0 0 0 0 9.3153 1.8653 10.9696 H 0 0 0 0 0 0 7.5271 0.7548 9.6972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03853401 > -35.9607 > 6.30923e-05 > 1 > ZINC03853401-4379 $$$$ ZINC03853442 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.9654 8.1385 -11.6680 C 0 0 0 0 0 0 5.5465 7.7646 -11.2944 C 0 0 0 0 0 0 4.5483 7.7441 -12.2085 C 0 0 0 0 0 0 3.1929 7.3774 -11.8068 C 0 0 0 0 0 0 2.2297 7.3307 -12.5663 O 0 0 0 0 0 0 3.0550 7.0798 -10.5007 N 0 0 0 0 0 0 2.1307 6.8294 -10.1909 H 0 0 0 0 0 0 4.1029 7.1084 -9.5828 C 0 0 0 0 0 0 5.2997 7.4344 -9.9562 N 0 0 0 0 0 0 3.5173 6.6399 -7.9355 S 0 0 0 0 0 0 5.0579 6.8216 -6.9835 C 0 0 0 0 0 0 4.9248 6.4709 -5.5032 C 0 0 0 0 0 0 5.5886 7.0998 -4.6832 O 0 0 0 0 0 0 4.0979 5.4537 -5.1983 N 0 0 0 0 0 0 3.7681 4.8970 -3.9322 C 0 0 0 0 0 0 4.0149 5.5430 -2.6966 C 0 0 0 0 0 0 3.6389 4.9312 -1.4853 C 0 0 0 0 0 0 3.0065 3.6709 -1.4893 C 0 0 0 0 0 0 2.7527 3.0283 -2.7182 C 0 0 0 0 0 0 3.1268 3.6400 -3.9298 C 0 0 0 0 0 0 2.6007 3.0092 -0.1825 C 0 0 0 0 0 0 1.0970 2.8428 -0.0471 C 0 0 0 0 0 0 0.5085 1.5644 -0.0100 C 0 0 0 0 0 0 -0.8890 1.4694 0.1124 C 0 0 0 0 0 0 -1.6962 2.5437 0.1949 N 0 0 0 0 0 0 -1.1313 3.7655 0.1573 C 0 0 0 0 0 0 0.2547 3.9668 0.0404 C 0 0 0 0 0 0 6.9853 9.1051 -12.1721 H 0 0 0 0 0 0 7.6023 8.2047 -10.7849 H 0 0 0 0 0 0 7.3905 7.3912 -12.3384 H 0 0 0 0 0 0 4.7410 7.9983 -13.2405 H 0 0 0 0 0 0 5.4054 7.8519 -7.0726 H 0 0 0 0 0 0 5.8309 6.1896 -7.4214 H 0 0 0 0 0 0 3.6631 5.0129 -5.9932 H 0 0 0 0 0 0 4.4840 6.5141 -2.6491 H 0 0 0 0 0 0 3.8371 5.4421 -0.5541 H 0 0 0 0 0 0 2.2616 2.0656 -2.7344 H 0 0 0 0 0 0 2.9170 3.1281 -4.8575 H 0 0 0 0 0 0 2.9640 3.5935 0.6636 H 0 0 0 0 0 0 3.0918 2.0378 -0.1154 H 0 0 0 0 0 0 1.1061 0.6673 -0.0746 H 0 0 0 0 0 0 -1.3713 0.5035 0.1438 H 0 0 0 0 0 0 -1.8038 4.6082 0.2218 H 0 0 0 0 0 0 0.6580 4.9684 0.0068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03853442 > -58.1937 > 9.80889e-05 > 1 > ZINC03853442-4380 $$$$ ZINC03853460 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.2776 5.4674 -3.1414 C 0 0 0 0 0 0 5.1242 4.5449 -2.4987 C 0 0 0 0 0 0 4.5979 3.3420 -1.9885 C 0 0 0 0 0 0 3.2226 3.0498 -2.1102 C 0 0 0 0 0 0 2.3821 3.9791 -2.7642 C 0 0 0 0 0 0 2.9056 5.1831 -3.2742 C 0 0 0 0 0 0 2.7217 1.7696 -1.5743 C 0 0 0 0 0 0 1.6214 1.4782 -0.8413 C 0 0 0 0 0 0 0.7006 2.4913 -0.3158 C 0 0 0 0 0 0 0.9454 3.6888 -0.1861 O 0 0 0 0 0 0 -0.4622 1.9403 0.0779 N 0 0 0 0 0 0 -1.6144 2.5631 0.6275 C 0 0 0 0 0 0 -1.9429 3.9242 0.4066 C 0 0 0 0 0 0 -3.1143 4.4719 0.9662 C 0 0 0 0 0 0 -3.9625 3.6620 1.7436 C 0 0 0 0 0 0 -3.6563 2.3045 1.9547 C 0 0 0 0 0 0 -2.4861 1.7565 1.3925 C 0 0 0 0 0 0 -5.4446 4.3639 2.4660 S 0 0 0 0 0 0 -5.8755 5.4974 1.6346 O 0 0 0 0 0 0 -6.3707 3.2689 2.7917 O 0 0 0 0 0 0 -4.8563 5.0115 3.9591 N 0 0 0 0 0 0 -4.6376 4.1117 5.1043 C 0 0 0 0 0 0 -5.5977 4.4522 6.2549 C 0 0 0 0 0 0 -5.1214 5.6147 7.1375 C 0 0 0 0 0 0 -4.9397 6.9409 6.3851 C 0 0 0 0 0 0 -3.8165 6.8902 5.3363 C 0 0 0 0 0 0 -4.2664 6.3653 3.9587 C 0 0 0 0 0 0 1.3227 -0.1963 -0.4955 Cl 0 0 0 0 0 0 4.6790 6.3920 -3.5305 H 0 0 0 0 0 0 6.1776 4.7605 -2.3947 H 0 0 0 0 0 0 5.2581 2.6435 -1.4952 H 0 0 0 0 0 0 1.3274 3.7765 -2.8773 H 0 0 0 0 0 0 2.2519 5.8891 -3.7652 H 0 0 0 0 0 0 3.3309 0.9252 -1.8606 H 0 0 0 0 0 0 -0.4815 0.9337 0.0142 H 0 0 0 0 0 0 -1.3150 4.5649 -0.1953 H 0 0 0 0 0 0 -3.3702 5.5084 0.8009 H 0 0 0 0 0 0 -4.3237 1.6933 2.5447 H 0 0 0 0 0 0 -2.2631 0.7129 1.5623 H 0 0 0 0 0 0 -4.8324 3.0865 4.7877 H 0 0 0 0 0 0 -3.5938 4.1260 5.4177 H 0 0 0 0 0 0 -5.7068 3.5706 6.8876 H 0 0 0 0 0 0 -6.5945 4.6564 5.8601 H 0 0 0 0 0 0 -4.1870 5.3416 7.6293 H 0 0 0 0 0 0 -5.8469 5.7621 7.9384 H 0 0 0 0 0 0 -4.6965 7.7123 7.1166 H 0 0 0 0 0 0 -5.8781 7.2510 5.9229 H 0 0 0 0 0 0 -2.9588 6.3317 5.7119 H 0 0 0 0 0 0 -3.4480 7.9060 5.1875 H 0 0 0 0 0 0 -3.4158 6.3728 3.2767 H 0 0 0 0 0 0 -4.9975 7.0545 3.5329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03853460 > 17.8971 > 9.10874e-05 > 1 > ZINC03853460-4381 $$$$ ZINC03853461 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.4789 -7.0984 -3.4585 C 0 0 0 0 0 0 7.2408 -7.7053 -3.1770 C 0 0 0 0 0 0 6.0655 -6.9296 -3.1442 C 0 0 0 0 0 0 6.1138 -5.5387 -3.3932 C 0 0 0 0 0 0 7.3610 -4.9421 -3.6778 C 0 0 0 0 0 0 8.5380 -5.7152 -3.7104 C 0 0 0 0 0 0 4.9184 -4.6768 -3.3576 C 0 0 0 0 0 0 3.8563 -4.7381 -2.5205 C 0 0 0 0 0 0 2.7608 -3.7878 -2.7183 C 0 0 0 0 0 0 2.7343 -2.9151 -3.5866 O 0 0 0 0 0 0 1.7768 -3.9611 -1.8175 N 0 0 0 0 0 0 0.5579 -3.2480 -1.6692 C 0 0 0 0 0 0 -0.0495 -3.2570 -0.3940 C 0 0 0 0 0 0 -1.2656 -2.5786 -0.1794 C 0 0 0 0 0 0 -1.8793 -1.8892 -1.2417 C 0 0 0 0 0 0 -1.3049 -1.9063 -2.5263 C 0 0 0 0 0 0 -0.0871 -2.5815 -2.7406 C 0 0 0 0 0 0 -3.4228 -1.0217 -0.9596 S 0 0 0 0 0 0 -4.1301 -1.6981 0.1379 O 0 0 0 0 0 0 -4.0797 -0.8103 -2.2580 O 0 0 0 0 0 0 -2.9315 0.5363 -0.3710 N 0 0 0 0 0 0 -2.6636 1.6528 -1.2914 C 0 0 0 0 0 0 -1.2729 1.5933 -1.9487 C 0 0 0 0 0 0 -0.0784 1.2835 -1.0248 C 0 0 0 0 0 0 -0.2327 1.7294 0.4391 C 0 0 0 0 0 0 -1.0447 0.7287 1.2811 C 0 0 0 0 0 0 -2.5647 0.7480 1.0400 C 0 0 0 0 0 0 3.7761 -5.8842 -1.2147 Cl 0 0 0 0 0 0 9.3807 -7.6931 -3.4841 H 0 0 0 0 0 0 7.1908 -8.7680 -2.9894 H 0 0 0 0 0 0 5.1252 -7.4212 -2.9456 H 0 0 0 0 0 0 7.4219 -3.8802 -3.8690 H 0 0 0 0 0 0 9.4864 -5.2457 -3.9279 H 0 0 0 0 0 0 4.9106 -3.9212 -4.1323 H 0 0 0 0 0 0 1.9765 -4.6638 -1.1213 H 0 0 0 0 0 0 0.4134 -3.7761 0.4328 H 0 0 0 0 0 0 -1.7340 -2.5767 0.7941 H 0 0 0 0 0 0 -1.8017 -1.3994 -3.3406 H 0 0 0 0 0 0 0.3298 -2.5826 -3.7372 H 0 0 0 0 0 0 -2.7774 2.5957 -0.7557 H 0 0 0 0 0 0 -3.4333 1.6685 -2.0647 H 0 0 0 0 0 0 -1.0995 2.5594 -2.4244 H 0 0 0 0 0 0 -1.2837 0.8782 -2.7702 H 0 0 0 0 0 0 0.1344 0.2147 -1.0506 H 0 0 0 0 0 0 0.8082 1.7552 -1.4505 H 0 0 0 0 0 0 0.7648 1.7954 0.8751 H 0 0 0 0 0 0 -0.6517 2.7341 0.5050 H 0 0 0 0 0 0 -0.8760 0.9529 2.3351 H 0 0 0 0 0 0 -0.6514 -0.2763 1.1390 H 0 0 0 0 0 0 -2.9825 1.6976 1.3761 H 0 0 0 0 0 0 -3.0431 -0.0135 1.6572 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03853461 > 13.9296 > 8.98e-05 > 1 > ZINC03853461-4382 $$$$ ZINC03853510 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.4370 3.0767 -1.5498 C 0 0 0 0 0 0 2.2963 3.0517 -0.0343 C 0 0 0 0 0 0 1.8943 4.0318 0.5840 O 0 0 0 0 0 0 2.6553 1.8552 0.5757 N 0 0 0 0 0 0 3.0311 1.6638 2.2346 S 0 0 0 0 0 0 3.0912 0.2130 2.4655 O 0 0 0 0 0 0 4.2008 2.5072 2.5209 O 0 0 0 0 0 0 1.5975 2.3222 3.0895 C 0 0 0 0 0 0 1.6781 3.5507 3.7709 C 0 0 0 0 0 0 0.5464 4.0540 4.4432 C 0 0 0 0 0 0 -0.6737 3.3312 4.4323 C 0 0 0 0 0 0 -0.7341 2.0924 3.7548 C 0 0 0 0 0 0 0.3968 1.5891 3.0813 C 0 0 0 0 0 0 -1.8536 3.7602 5.1011 N 0 0 0 0 0 0 -2.1948 4.9871 5.5322 C 0 0 0 0 0 0 -1.4801 5.9795 5.4242 O 0 0 0 0 0 0 -3.5065 4.9572 6.1614 C 0 0 0 0 0 0 -4.3433 6.0135 6.2806 C 0 0 0 0 0 0 -4.2397 7.3923 5.7534 C 0 0 0 0 0 0 -3.7707 7.6508 4.4443 C 0 0 0 0 0 0 -3.6784 8.9683 3.9561 C 0 0 0 0 0 0 -4.0597 10.0488 4.7718 C 0 0 0 0 0 0 -4.5328 9.8058 6.0744 C 0 0 0 0 0 0 -4.6240 8.4884 6.5655 C 0 0 0 0 0 0 -5.2116 8.2464 8.1742 Cl 0 0 0 0 0 0 3.4779 2.9312 -1.8384 H 0 0 0 0 0 0 1.8290 2.2958 -2.0058 H 0 0 0 0 0 0 2.1070 4.0390 -1.9422 H 0 0 0 0 0 0 3.0519 1.0917 0.0378 H 0 0 0 0 0 0 2.6054 4.1049 3.7693 H 0 0 0 0 0 0 0.6449 4.9951 4.9634 H 0 0 0 0 0 0 -1.6484 1.5175 3.7402 H 0 0 0 0 0 0 0.3564 0.6427 2.5624 H 0 0 0 0 0 0 -2.5667 3.0598 5.2148 H 0 0 0 0 0 0 -3.8363 4.0294 6.6050 H 0 0 0 0 0 0 -5.2611 5.8248 6.8180 H 0 0 0 0 0 0 -3.4732 6.8359 3.8016 H 0 0 0 0 0 0 -3.3094 9.1474 2.9563 H 0 0 0 0 0 0 -3.9866 11.0609 4.4012 H 0 0 0 0 0 0 -4.8248 10.6326 6.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03853510 > -21.1657 > 0.000102892 > 1 > ZINC03853510-4383 $$$$ ZINC03853554 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4796 1.7085 2.9114 C 0 0 0 0 0 0 0.6691 2.1928 1.8500 O 0 0 0 0 0 0 1.2929 2.8315 0.7969 C 0 0 0 0 0 0 2.6925 3.0277 0.6931 C 0 0 0 0 0 0 3.2460 3.6851 -0.4251 C 0 0 0 0 0 0 2.3913 4.1716 -1.4368 C 0 0 0 0 0 0 1.0005 3.9816 -1.3485 C 0 0 0 0 0 0 0.4580 3.3101 -0.2322 C 0 0 0 0 0 0 -0.8841 3.1036 -0.1098 O 0 0 0 0 0 0 -0.0177 4.5731 -2.6128 Cl 0 0 0 0 0 0 4.6997 3.8831 -0.4979 C 0 0 0 0 0 0 5.5340 3.6428 -1.5350 C 0 0 0 0 0 0 5.3189 3.0102 -2.8186 C 0 0 0 0 0 0 4.2738 2.2691 -3.2249 C 0 0 0 0 0 0 6.4645 3.1967 -3.5387 N 0 0 0 0 0 0 6.7739 2.4771 -4.1766 H 0 0 0 0 0 0 7.4284 3.7927 -2.7336 N 0 0 0 0 0 0 6.9271 4.0680 -1.5048 C 0 0 0 0 0 0 7.5298 4.5903 -0.5662 O 0 0 0 0 0 0 8.7409 4.0336 -3.2361 C 0 0 0 0 0 0 9.8775 3.9741 -2.3956 C 0 0 0 0 0 0 11.1671 4.1891 -2.9185 C 0 0 0 0 0 0 11.3389 4.4624 -4.2897 C 0 0 0 0 0 0 12.6284 4.6787 -4.8175 C 0 0 0 0 0 0 12.7928 4.9532 -6.1893 C 0 0 0 0 0 0 11.6693 5.0127 -7.0365 C 0 0 0 0 0 0 10.3790 4.7973 -6.5140 C 0 0 0 0 0 0 10.2089 4.5208 -5.1413 C 0 0 0 0 0 0 8.9199 4.3041 -4.6130 C 0 0 0 0 0 0 2.0240 2.5183 3.3993 H 0 0 0 0 0 0 0.8458 1.2387 3.6634 H 0 0 0 0 0 0 2.1877 0.9561 2.5613 H 0 0 0 0 0 0 3.3651 2.6750 1.4601 H 0 0 0 0 0 0 2.8010 4.6917 -2.2905 H 0 0 0 0 0 0 -1.0466 2.6495 0.7051 H 0 0 0 0 0 0 5.1189 4.3887 0.3622 H 0 0 0 0 0 0 3.4197 2.0797 -2.5938 H 0 0 0 0 0 0 4.2591 1.8138 -4.2044 H 0 0 0 0 0 0 9.7743 3.7593 -1.3418 H 0 0 0 0 0 0 12.0219 4.1426 -2.2598 H 0 0 0 0 0 0 13.4954 4.6368 -4.1743 H 0 0 0 0 0 0 13.7818 5.1198 -6.5911 H 0 0 0 0 0 0 11.7971 5.2254 -8.0881 H 0 0 0 0 0 0 9.5236 4.8474 -7.1719 H 0 0 0 0 0 0 8.0639 4.3635 -5.2688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 M END > ZINC03853554 > 51.0341 > 8.75126e-05 > 1 > ZINC03853554-4384 $$$$ ZINC03853580 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -13.1401 7.3790 -2.4348 C 0 0 0 0 0 0 -12.6038 6.5160 -1.3876 N 0 0 0 0 0 0 -11.2505 6.1801 -1.2672 C 0 0 0 0 0 0 -10.1384 6.5399 -2.0440 C 0 0 0 0 0 0 -8.8823 6.0206 -1.6524 C 0 0 0 0 0 0 -8.7512 5.1751 -0.5157 C 0 0 0 0 0 0 -9.9038 4.8248 0.2419 C 0 0 0 0 0 0 -11.1376 5.3556 -0.1697 C 0 0 0 0 0 0 -12.4258 5.2030 0.3578 N 0 0 0 0 0 0 -13.2987 5.9129 -0.3944 C 0 0 0 0 0 0 -14.5119 5.9947 -0.2111 O 0 0 0 0 0 0 -12.7339 4.3958 1.5335 C 0 0 0 0 0 0 -7.4448 4.6985 -0.2192 N 0 0 0 0 0 0 -6.9645 4.1336 0.9027 C 0 0 0 0 0 0 -7.6267 3.9328 1.9173 O 0 0 0 0 0 0 -5.4900 3.7320 0.8881 C 0 0 0 0 0 0 -4.5488 4.3159 -0.5663 S 0 0 0 0 0 0 -2.9752 3.6573 -0.1516 C 0 0 0 0 0 0 -1.9186 3.9086 -0.9371 N 0 0 0 0 0 0 -1.9599 4.4666 -1.7723 H 0 0 0 0 0 0 -0.8292 3.2702 -0.3736 C 0 0 0 0 0 0 0.5297 3.1584 -0.7171 C 0 0 0 0 0 0 1.3810 2.4033 0.1146 C 0 0 0 0 0 0 0.8696 1.7739 1.2699 C 0 0 0 0 0 0 -0.4969 1.8934 1.6043 C 0 0 0 0 0 0 -1.3682 2.6435 0.7880 C 0 0 0 0 0 0 -2.7234 2.8979 0.9116 N 0 0 0 0 0 0 -12.9522 6.9446 -3.4167 H 0 0 0 0 0 0 -14.2177 7.5168 -2.3289 H 0 0 0 0 0 0 -12.6709 8.3619 -2.3932 H 0 0 0 0 0 0 -10.2373 7.1851 -2.9046 H 0 0 0 0 0 0 -8.0113 6.2841 -2.2349 H 0 0 0 0 0 0 -9.8636 4.1729 1.1014 H 0 0 0 0 0 0 -12.1518 4.7361 2.3901 H 0 0 0 0 0 0 -13.7907 4.4580 1.7991 H 0 0 0 0 0 0 -12.4943 3.3490 1.3467 H 0 0 0 0 0 0 -6.7390 4.8389 -0.9279 H 0 0 0 0 0 0 -5.4339 2.6442 0.9398 H 0 0 0 0 0 0 -5.0210 4.1175 1.7942 H 0 0 0 0 0 0 0.9207 3.6399 -1.6006 H 0 0 0 0 0 0 2.4304 2.3043 -0.1309 H 0 0 0 0 0 0 1.5287 1.1961 1.9037 H 0 0 0 0 0 0 -0.8905 1.4134 2.4869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03853580 > 2.48457 > 8.32907e-05 > 1 > ZINC03853580-4385 $$$$ ZINC03853580 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -13.3860 5.2468 0.7052 C 0 0 0 0 0 0 -12.1848 4.9934 -0.0837 N 0 0 0 0 0 0 -10.9450 5.5938 0.1630 C 0 0 0 0 0 0 -10.5463 6.5219 1.1375 C 0 0 0 0 0 0 -9.1946 6.9395 1.1184 C 0 0 0 0 0 0 -8.2768 6.4316 0.1569 C 0 0 0 0 0 0 -8.7219 5.5037 -0.8258 C 0 0 0 0 0 0 -10.0686 5.1066 -0.7810 C 0 0 0 0 0 0 -10.7916 4.2201 -1.5878 N 0 0 0 0 0 0 -12.0707 4.1628 -1.1468 C 0 0 0 0 0 0 -12.9667 3.4720 -1.6251 O 0 0 0 0 0 0 -10.2199 3.4900 -2.7145 C 0 0 0 0 0 0 -6.9427 6.9220 0.2111 N 0 0 0 0 0 0 -5.8231 6.3546 -0.2677 C 0 0 0 0 0 0 -5.7704 5.2411 -0.7946 O 0 0 0 0 0 0 -4.5158 7.1190 -0.0663 C 0 0 0 0 0 0 -3.4993 6.4501 1.2900 S 0 0 0 0 0 0 -2.9640 4.8303 0.8364 C 0 0 0 0 0 0 -3.5712 3.9750 -0.0235 N 0 0 0 0 0 0 -4.4546 4.2083 -0.4921 H 0 0 0 0 0 0 -2.8438 2.7925 -0.1030 C 0 0 0 0 0 0 -3.0515 1.6272 -0.8344 C 0 0 0 0 0 0 -2.0955 0.6011 -0.6711 C 0 0 0 0 0 0 -0.9894 0.7560 0.1917 C 0 0 0 0 0 0 -0.7903 1.9433 0.9304 C 0 0 0 0 0 0 -1.7391 2.9481 0.7615 C 0 0 0 0 0 0 -13.6532 6.3027 0.6620 H 0 0 0 0 0 0 -14.2374 4.6713 0.3368 H 0 0 0 0 0 0 -13.2222 4.9716 1.7470 H 0 0 0 0 0 0 -11.2439 6.9020 1.8700 H 0 0 0 0 0 0 -8.8701 7.6540 1.8614 H 0 0 0 0 0 0 -8.0754 5.1100 -1.5952 H 0 0 0 0 0 0 -9.3971 2.8584 -2.3804 H 0 0 0 0 0 0 -10.9616 2.8485 -3.1944 H 0 0 0 0 0 0 -9.8443 4.1853 -3.4653 H 0 0 0 0 0 0 -6.8222 7.7887 0.7145 H 0 0 0 0 0 0 -4.7220 8.1710 0.1343 H 0 0 0 0 0 0 -3.9400 7.0881 -0.9922 H 0 0 0 0 0 0 -3.8961 1.4950 -1.4983 H 0 0 0 0 0 0 -2.2113 -0.3273 -1.2184 H 0 0 0 0 0 0 -0.2798 -0.0579 0.2877 H 0 0 0 0 0 0 0.0630 2.0419 1.5883 H 0 0 0 0 0 0 -1.8536 4.2183 1.3248 N 0 3 0 0 0 0 -1.2312 4.6496 1.9958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03853580 > 28.7764 > 0.000138818 > 1 > ZINC03853580-4386 $$$$ ZINC03853631 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0875 4.3217 0.7830 C 0 0 0 0 0 0 1.0913 3.3647 1.0891 O 0 0 0 0 0 0 1.2086 2.2648 0.2634 C 0 0 0 0 0 0 0.4079 2.0311 -0.8805 C 0 0 0 0 0 0 0.6117 0.8774 -1.6608 C 0 0 0 0 0 0 1.6085 -0.0509 -1.3070 C 0 0 0 0 0 0 2.4105 0.1579 -0.1640 C 0 0 0 0 0 0 2.2025 1.3255 0.6047 C 0 0 0 0 0 0 2.9584 1.5836 1.7098 O 0 0 0 0 0 0 3.4669 -0.7906 0.2387 C 0 0 0 0 0 0 3.4623 -2.1416 0.2831 C 0 0 0 0 0 0 2.3279 -3.0510 0.0567 C 0 0 0 0 0 0 1.1578 -2.7169 -0.1328 O 0 0 0 0 0 0 2.6983 -4.3470 0.1091 N 0 0 0 0 0 0 3.9589 -4.5481 0.4876 C 0 0 0 0 0 0 4.4577 -5.6556 0.6875 O 0 0 0 0 0 0 4.8760 -3.0988 0.7127 S 0 0 0 0 0 0 1.7413 -5.4516 -0.0576 C 0 0 0 0 0 0 1.6704 -5.8989 -1.5210 C 0 0 0 0 0 0 2.3562 -5.3324 -2.3720 O 0 0 0 0 0 0 0.8284 -6.9126 -1.7711 N 0 0 0 0 0 0 0.5171 -7.5693 -2.9919 C 0 0 0 0 0 0 1.1296 -7.2983 -4.2406 C 0 0 0 0 0 0 0.7421 -8.0167 -5.3893 C 0 0 0 0 0 0 -0.2539 -9.0083 -5.3032 C 0 0 0 0 0 0 -0.8630 -9.2828 -4.0639 C 0 0 0 0 0 0 -0.4769 -8.5661 -2.9159 C 0 0 0 0 0 0 -1.0640 -8.8343 -1.7238 F 0 0 0 0 0 0 0.2532 4.7742 -0.1957 H 0 0 0 0 0 0 -0.9087 3.8781 0.8123 H 0 0 0 0 0 0 0.1135 5.1210 1.5236 H 0 0 0 0 0 0 -0.3664 2.7193 -1.1816 H 0 0 0 0 0 0 0.0007 0.7002 -2.5340 H 0 0 0 0 0 0 1.7515 -0.9269 -1.9228 H 0 0 0 0 0 0 2.6488 2.3976 2.0840 H 0 0 0 0 0 0 4.4032 -0.3068 0.4755 H 0 0 0 0 0 0 2.0195 -6.3069 0.5607 H 0 0 0 0 0 0 0.7439 -5.1575 0.2733 H 0 0 0 0 0 0 0.3165 -7.2688 -0.9776 H 0 0 0 0 0 0 1.8986 -6.5490 -4.3472 H 0 0 0 0 0 0 1.2135 -7.8042 -6.3383 H 0 0 0 0 0 0 -0.5491 -9.5580 -6.1855 H 0 0 0 0 0 0 -1.6265 -10.0426 -3.9888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03853631 > -35.2525 > 7.94507e-05 > 1 > ZINC03853631-4387 $$$$ ZINC03853632 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 13.0336 -6.5322 2.0338 C 0 0 0 0 0 0 11.7373 -5.9834 2.2223 O 0 0 0 0 0 0 10.7087 -6.4680 1.4397 C 0 0 0 0 0 0 10.8546 -7.4796 0.4607 C 0 0 0 0 0 0 9.7398 -7.9042 -0.2858 C 0 0 0 0 0 0 8.4762 -7.3245 -0.0665 C 0 0 0 0 0 0 8.3071 -6.3128 0.9051 C 0 0 0 0 0 0 9.4366 -5.8981 1.6488 C 0 0 0 0 0 0 9.3363 -4.9228 2.5957 O 0 0 0 0 0 0 7.0048 -5.6606 1.1505 C 0 0 0 0 0 0 6.0163 -5.3927 0.2698 C 0 0 0 0 0 0 4.7486 -4.7750 0.6706 C 0 0 0 0 0 0 4.4204 -4.5292 1.8328 O 0 0 0 0 0 0 3.9455 -4.5194 -0.3818 N 0 0 0 0 0 0 4.4113 -4.9547 -1.5515 C 0 0 0 0 0 0 3.7857 -4.9112 -2.6107 O 0 0 0 0 0 0 5.9986 -5.6414 -1.4773 S 0 0 0 0 0 0 2.5925 -3.9645 -0.2267 C 0 0 0 0 0 0 2.6118 -2.4353 -0.3179 C 0 0 0 0 0 0 3.6514 -1.8504 -0.6201 O 0 0 0 0 0 0 1.4439 -1.8296 -0.0564 N 0 0 0 0 0 0 1.1057 -0.4497 -0.0485 C 0 0 0 0 0 0 2.0152 0.6123 -0.2780 C 0 0 0 0 0 0 1.5668 1.9478 -0.2431 C 0 0 0 0 0 0 0.2139 2.2350 0.0213 C 0 0 0 0 0 0 -0.6927 1.1829 0.2523 C 0 0 0 0 0 0 -0.2462 -0.1513 0.2177 C 0 0 0 0 0 0 -1.1216 -1.1619 0.4419 F 0 0 0 0 0 0 13.7320 -6.0500 2.7176 H 0 0 0 0 0 0 13.0488 -7.6018 2.2480 H 0 0 0 0 0 0 13.3955 -6.3612 1.0190 H 0 0 0 0 0 0 11.8076 -7.9462 0.2652 H 0 0 0 0 0 0 9.8535 -8.6812 -1.0281 H 0 0 0 0 0 0 7.6366 -7.6865 -0.6388 H 0 0 0 0 0 0 10.1965 -4.7852 2.9691 H 0 0 0 0 0 0 6.8268 -5.4076 2.1880 H 0 0 0 0 0 0 2.1599 -4.2615 0.7302 H 0 0 0 0 0 0 1.9194 -4.3530 -0.9929 H 0 0 0 0 0 0 0.6694 -2.4373 0.1649 H 0 0 0 0 0 0 3.0599 0.4340 -0.4809 H 0 0 0 0 0 0 2.2665 2.7524 -0.4194 H 0 0 0 0 0 0 -0.1274 3.2599 0.0477 H 0 0 0 0 0 0 -1.7316 1.3944 0.4569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03853632 > -38.0862 > 0.000114795 > 1 > ZINC03853632-4388 $$$$ ZINC03853634 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.1390 -0.3515 -0.0918 C 0 0 0 0 0 0 -2.9192 0.4097 0.3852 C 0 0 0 0 0 0 -1.8668 -0.2691 1.0310 C 0 0 0 0 0 0 -0.7351 0.4438 1.4681 C 0 0 0 0 0 0 -0.6550 1.8349 1.2665 C 0 0 0 0 0 0 -1.7088 2.5294 0.6347 C 0 0 0 0 0 0 -2.8390 1.8035 0.1861 C 0 0 0 0 0 0 -1.5475 3.9297 0.4488 N 0 0 0 0 0 0 -2.4793 4.8694 0.2175 C 0 0 0 0 0 0 -3.6902 4.6548 0.1570 O 0 0 0 0 0 0 -1.9459 6.2961 0.0490 C 0 0 0 0 0 0 -3.0368 7.2319 -0.2643 N 0 0 0 0 0 0 -3.3895 7.5402 -1.5293 C 0 0 0 0 0 0 -2.8399 7.0203 -2.5003 O 0 0 0 0 0 0 -4.4663 8.5438 -1.5760 C 0 0 0 0 0 0 -5.1026 9.0359 -2.6632 C 0 0 0 0 0 0 -4.8490 8.8161 -4.0974 C 0 0 0 0 0 0 -3.5545 8.8875 -4.6585 C 0 0 0 0 0 0 -3.3580 8.6802 -6.0376 C 0 0 0 0 0 0 -4.4594 8.4091 -6.8717 C 0 0 0 0 0 0 -5.7534 8.3486 -6.3244 C 0 0 0 0 0 0 -5.9461 8.5528 -4.9444 C 0 0 0 0 0 0 -4.2837 8.2068 -8.2079 O 0 0 0 0 0 0 -4.8740 9.0122 0.0717 S 0 0 0 0 0 0 -3.6579 7.9412 0.6758 C 0 0 0 0 0 0 -3.4016 7.8815 1.8782 O 0 0 0 0 0 0 -4.9403 -0.2743 0.6434 H 0 0 0 0 0 0 -4.5010 0.0540 -1.0372 H 0 0 0 0 0 0 -3.9112 -1.4068 -0.2437 H 0 0 0 0 0 0 -1.9218 -1.3364 1.1914 H 0 0 0 0 0 0 0.0726 -0.0780 1.9600 H 0 0 0 0 0 0 0.2221 2.3627 1.6109 H 0 0 0 0 0 0 -3.6534 2.2992 -0.3210 H 0 0 0 0 0 0 -0.6066 4.2727 0.5470 H 0 0 0 0 0 0 -1.4291 6.5897 0.9642 H 0 0 0 0 0 0 -1.1897 6.3036 -0.7377 H 0 0 0 0 0 0 -5.8835 9.7569 -2.4706 H 0 0 0 0 0 0 -2.6993 9.1003 -4.0346 H 0 0 0 0 0 0 -2.3578 8.7317 -6.4409 H 0 0 0 0 0 0 -6.5993 8.1417 -6.9637 H 0 0 0 0 0 0 -6.9458 8.4987 -4.5389 H 0 0 0 0 0 0 -3.3782 8.2155 -8.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03853634 > -28.192 > 0.000126179 > 1 > ZINC03853634-4389 $$$$ ZINC03853653 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7345 2.3952 0.1265 C 0 0 0 0 0 0 3.9317 2.8934 1.3352 C 0 0 0 0 0 0 2.6717 3.5219 0.9343 N 0 0 0 0 0 0 2.7847 4.9743 0.7870 C 0 0 0 0 0 0 2.3775 5.7145 2.0674 C 0 0 0 0 0 0 1.5146 2.8298 0.7153 C 0 0 0 0 0 0 1.4942 1.4141 0.7248 C 0 0 0 0 0 0 0.3024 0.6992 0.5014 C 0 0 0 0 0 0 -0.9109 1.3730 0.2558 C 0 0 0 0 0 0 -0.9049 2.7851 0.2431 C 0 0 0 0 0 0 0.2886 3.4976 0.4708 C 0 0 0 0 0 0 -2.0558 3.4816 0.0012 O 0 0 0 0 0 0 -2.1729 0.6400 0.0349 C 0 0 0 0 0 0 -2.4099 -0.4541 -0.7253 C 0 0 0 0 0 0 -1.5220 -1.1625 -1.6300 C 0 0 0 0 0 0 -0.3548 -0.9372 -1.9329 O 0 0 0 0 0 0 -2.2422 -2.1573 -2.1323 N 0 0 0 0 0 0 -3.5521 -2.1437 -1.6651 N 0 0 0 0 0 0 -3.6968 -1.1207 -0.8032 C 0 0 0 0 0 0 -4.7254 -0.8182 -0.1983 O 0 0 0 0 0 0 -4.5016 -3.1240 -2.0777 C 0 0 0 0 0 0 -5.8821 -2.8231 -2.1660 C 0 0 0 0 0 0 -6.8010 -3.8008 -2.5949 C 0 0 0 0 0 0 -6.3516 -5.0870 -2.9438 C 0 0 0 0 0 0 -4.9815 -5.3959 -2.8644 C 0 0 0 0 0 0 -4.0598 -4.4201 -2.4364 C 0 0 0 0 0 0 -7.5921 -6.4061 -3.5237 Br 0 0 0 0 0 0 4.1779 1.6582 -0.4521 H 0 0 0 0 0 0 4.9875 3.2176 -0.5429 H 0 0 0 0 0 0 5.6668 1.9302 0.4467 H 0 0 0 0 0 0 4.5367 3.6059 1.8982 H 0 0 0 0 0 0 3.7430 2.0775 2.0334 H 0 0 0 0 0 0 3.8110 5.2409 0.5297 H 0 0 0 0 0 0 2.1890 5.3168 -0.0598 H 0 0 0 0 0 0 1.3455 5.5015 2.3457 H 0 0 0 0 0 0 3.0123 5.4283 2.9060 H 0 0 0 0 0 0 2.4687 6.7926 1.9356 H 0 0 0 0 0 0 2.3911 0.8411 0.8958 H 0 0 0 0 0 0 0.3323 -0.3793 0.5249 H 0 0 0 0 0 0 0.2327 4.5739 0.4554 H 0 0 0 0 0 0 -2.7765 2.9192 -0.2354 H 0 0 0 0 0 0 -2.9974 0.9962 0.6371 H 0 0 0 0 0 0 -2.0206 -2.8243 -2.8533 H 0 0 0 0 0 0 -6.2540 -1.8411 -1.9103 H 0 0 0 0 0 0 -7.8534 -3.5647 -2.6573 H 0 0 0 0 0 0 -4.6415 -6.3863 -3.1301 H 0 0 0 0 0 0 -3.0162 -4.6899 -2.3711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853653 > 9.07293 > 4.05354e-05 > 1 > ZINC03853653-4390 $$$$ ZINC03853654 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8334 2.4514 -0.4345 C 0 0 0 0 0 0 -3.9702 3.0456 -1.5548 C 0 0 0 0 0 0 -2.7440 3.6551 -1.0367 N 0 0 0 0 0 0 -2.8858 5.0913 -0.7896 C 0 0 0 0 0 0 -2.4165 5.9286 -1.9862 C 0 0 0 0 0 0 -1.5918 2.9600 -0.8019 C 0 0 0 0 0 0 -1.5510 1.5492 -0.9140 C 0 0 0 0 0 0 -0.3642 0.8314 -0.6743 C 0 0 0 0 0 0 0.8229 1.4972 -0.3084 C 0 0 0 0 0 0 0.7969 2.9043 -0.1934 C 0 0 0 0 0 0 -0.3914 3.6200 -0.4379 C 0 0 0 0 0 0 1.9226 3.5916 0.1648 O 0 0 0 0 0 0 2.0798 0.7614 -0.0708 C 0 0 0 0 0 0 2.2908 -0.3739 0.6346 C 0 0 0 0 0 0 3.5745 -1.0330 0.7280 C 0 0 0 0 0 0 4.6400 -0.7219 0.2031 O 0 0 0 0 0 0 3.3898 -2.0846 1.5136 N 0 0 0 0 0 0 2.0737 -2.1786 1.9536 N 0 0 0 0 0 0 1.3669 -1.1452 1.4568 C 0 0 0 0 0 0 0.1815 -0.9172 1.6912 O 0 0 0 0 0 0 1.6546 -3.2239 2.8281 C 0 0 0 0 0 0 0.3354 -3.7360 2.7852 C 0 0 0 0 0 0 -0.0533 -4.7835 3.6430 C 0 0 0 0 0 0 0.8713 -5.3334 4.5490 C 0 0 0 0 0 0 2.1862 -4.8357 4.5971 C 0 0 0 0 0 0 2.5782 -3.7884 3.7401 C 0 0 0 0 0 0 0.3471 -6.7487 5.7056 Br 0 0 0 0 0 0 -5.1358 3.2194 0.2776 H 0 0 0 0 0 0 -5.7393 2.0022 -0.8413 H 0 0 0 0 0 0 -4.3004 1.6791 0.1198 H 0 0 0 0 0 0 -4.5520 3.7920 -2.0981 H 0 0 0 0 0 0 -3.7305 2.2857 -2.2990 H 0 0 0 0 0 0 -3.9288 5.3280 -0.5734 H 0 0 0 0 0 0 -2.3444 5.3758 0.1133 H 0 0 0 0 0 0 -2.5302 6.9930 -1.7809 H 0 0 0 0 0 0 -1.3673 5.7471 -2.2190 H 0 0 0 0 0 0 -2.9981 5.6993 -2.8791 H 0 0 0 0 0 0 -2.4285 0.9818 -1.1789 H 0 0 0 0 0 0 -0.3766 -0.2427 -0.7778 H 0 0 0 0 0 0 -0.3515 4.6928 -0.3407 H 0 0 0 0 0 0 2.6349 3.0196 0.4040 H 0 0 0 0 0 0 2.9282 1.1576 -0.6120 H 0 0 0 0 0 0 4.0186 -2.8217 1.7877 H 0 0 0 0 0 0 -0.3931 -3.3349 2.0949 H 0 0 0 0 0 0 -1.0626 -5.1667 3.6070 H 0 0 0 0 0 0 2.8915 -5.2588 5.2975 H 0 0 0 0 0 0 3.5895 -3.4163 3.8098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853654 > 9.16773 > 4.72461e-05 > 1 > ZINC03853654-4391 $$$$ ZINC03853663 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7340 2.3958 0.1273 C 0 0 0 0 0 0 3.9326 2.8889 1.3390 C 0 0 0 0 0 0 2.6719 3.5187 0.9423 N 0 0 0 0 0 0 2.7843 4.9716 0.8004 C 0 0 0 0 0 0 2.3782 5.7068 2.0841 C 0 0 0 0 0 0 1.5149 2.8269 0.7219 C 0 0 0 0 0 0 1.4949 1.4112 0.7258 C 0 0 0 0 0 0 0.3032 0.6968 0.5010 C 0 0 0 0 0 0 -0.9106 1.3711 0.2593 C 0 0 0 0 0 0 -0.9052 2.7832 0.2519 C 0 0 0 0 0 0 0.2884 3.4953 0.4812 C 0 0 0 0 0 0 -2.0566 3.4801 0.0138 O 0 0 0 0 0 0 -2.1727 0.6386 0.0369 C 0 0 0 0 0 0 -2.4103 -0.4529 -0.7268 C 0 0 0 0 0 0 -1.5232 -1.1580 -1.6348 C 0 0 0 0 0 0 -0.3564 -0.9309 -1.9382 O 0 0 0 0 0 0 -2.2435 -2.1515 -2.1395 N 0 0 0 0 0 0 -3.5534 -2.1396 -1.6712 N 0 0 0 0 0 0 -3.6971 -1.1196 -0.8054 C 0 0 0 0 0 0 -4.7247 -0.8191 -0.1979 O 0 0 0 0 0 0 -4.5038 -3.1183 -2.0871 C 0 0 0 0 0 0 -5.8854 -2.8198 -2.1667 C 0 0 0 0 0 0 -6.8045 -3.7956 -2.5993 C 0 0 0 0 0 0 -6.3533 -5.0787 -2.9612 C 0 0 0 0 0 0 -4.9821 -5.3848 -2.8902 C 0 0 0 0 0 0 -4.0618 -4.4104 -2.4585 C 0 0 0 0 0 0 -4.4246 -6.9552 -3.3329 Cl 0 0 0 0 0 0 5.6668 1.9298 0.4444 H 0 0 0 0 0 0 4.1769 1.6608 -0.4534 H 0 0 0 0 0 0 4.9859 3.2208 -0.5391 H 0 0 0 0 0 0 4.5381 3.5994 1.9041 H 0 0 0 0 0 0 3.7451 2.0702 2.0342 H 0 0 0 0 0 0 3.8103 5.2396 0.5430 H 0 0 0 0 0 0 2.1875 5.3172 -0.0444 H 0 0 0 0 0 0 1.3466 5.4924 2.3627 H 0 0 0 0 0 0 3.0140 5.4175 2.9209 H 0 0 0 0 0 0 2.4689 6.7854 1.9564 H 0 0 0 0 0 0 2.3922 0.8378 0.8937 H 0 0 0 0 0 0 0.3335 -0.3818 0.5203 H 0 0 0 0 0 0 0.2321 4.5716 0.4699 H 0 0 0 0 0 0 -2.7767 2.9180 -0.2253 H 0 0 0 0 0 0 -2.9966 0.9924 0.6414 H 0 0 0 0 0 0 -2.0206 -2.8178 -2.8610 H 0 0 0 0 0 0 -6.2576 -1.8401 -1.9013 H 0 0 0 0 0 0 -7.8573 -3.5582 -2.6535 H 0 0 0 0 0 0 -7.0570 -5.8289 -3.2925 H 0 0 0 0 0 0 -3.0180 -4.6799 -2.4017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853663 > 10.2732 > 5.27626e-05 > 1 > ZINC03853663-4392 $$$$ ZINC03853664 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.6864 5.9759 -2.6814 C 0 0 0 0 0 0 -4.8930 5.6903 -1.1883 C 0 0 0 0 0 0 -4.8231 4.2588 -0.8895 N 0 0 0 0 0 0 -6.1377 3.6142 -0.8914 C 0 0 0 0 0 0 -6.7583 3.5711 0.5109 C 0 0 0 0 0 0 -3.6586 3.5954 -0.6265 C 0 0 0 0 0 0 -2.4021 4.2267 -0.7920 C 0 0 0 0 0 0 -1.2008 3.5436 -0.5247 C 0 0 0 0 0 0 -1.2123 2.2079 -0.0751 C 0 0 0 0 0 0 -2.4585 1.5661 0.0951 C 0 0 0 0 0 0 -3.6588 2.2504 -0.1793 C 0 0 0 0 0 0 -2.5185 0.2746 0.5382 O 0 0 0 0 0 0 0.0383 1.4718 0.1930 C 0 0 0 0 0 0 1.1455 1.8724 0.8598 C 0 0 0 0 0 0 2.3394 1.0668 0.9879 C 0 0 0 0 0 0 2.5684 -0.0488 0.5290 O 0 0 0 0 0 0 3.1853 1.7794 1.7187 N 0 0 0 0 0 0 2.6445 3.0065 2.0893 N 0 0 0 0 0 0 1.3920 3.1018 1.6029 C 0 0 0 0 0 0 0.6272 4.0467 1.7888 O 0 0 0 0 0 0 3.3748 3.9281 2.8968 C 0 0 0 0 0 0 3.1866 5.3260 2.7751 C 0 0 0 0 0 0 3.9332 6.2202 3.5670 C 0 0 0 0 0 0 4.8793 5.7282 4.4854 C 0 0 0 0 0 0 5.0778 4.3412 4.6112 C 0 0 0 0 0 0 4.3325 3.4459 3.8203 C 0 0 0 0 0 0 6.2364 3.7338 5.7345 Cl 0 0 0 0 0 0 -3.7163 5.6226 -3.0298 H 0 0 0 0 0 0 -5.4521 5.4874 -3.2842 H 0 0 0 0 0 0 -4.7410 7.0460 -2.8810 H 0 0 0 0 0 0 -5.8622 6.0846 -0.8788 H 0 0 0 0 0 0 -4.1661 6.2384 -0.5882 H 0 0 0 0 0 0 -6.8097 4.1487 -1.5648 H 0 0 0 0 0 0 -6.0664 2.6096 -1.3098 H 0 0 0 0 0 0 -6.1326 3.0194 1.2124 H 0 0 0 0 0 0 -6.8971 4.5755 0.9110 H 0 0 0 0 0 0 -7.7343 3.0864 0.4865 H 0 0 0 0 0 0 -2.3274 5.2457 -1.1358 H 0 0 0 0 0 0 -0.2649 4.0595 -0.6750 H 0 0 0 0 0 0 -4.5807 1.7140 -0.0242 H 0 0 0 0 0 0 -1.6729 -0.0602 0.7925 H 0 0 0 0 0 0 0.0891 0.5049 -0.2888 H 0 0 0 0 0 0 4.1361 1.5942 1.9940 H 0 0 0 0 0 0 2.4703 5.7298 2.0730 H 0 0 0 0 0 0 3.7786 7.2852 3.4689 H 0 0 0 0 0 0 5.4523 6.4126 5.0946 H 0 0 0 0 0 0 4.4976 2.3871 3.9502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853664 > 10.3635 > 8.90571e-05 > 1 > ZINC03853664-4393 $$$$ ZINC03853784 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.8456 4.7967 2.1725 C 0 0 0 0 0 0 2.8754 3.7598 1.6045 C 0 0 0 0 0 0 1.9727 4.4256 0.7354 O 0 0 0 0 0 0 0.9911 3.6869 0.1059 C 0 0 0 0 0 0 0.8326 2.2862 0.2616 C 0 0 0 0 0 0 -0.1946 1.5878 -0.4083 C 0 0 0 0 0 0 -1.0691 2.3016 -1.2551 C 0 0 0 0 0 0 -0.9254 3.6899 -1.4182 C 0 0 0 0 0 0 0.0986 4.3800 -0.7410 C 0 0 0 0 0 0 0.2196 5.7294 -0.9173 O 0 0 0 0 0 0 -2.1114 4.6411 -2.5664 Br 0 0 0 0 0 0 -0.3100 0.1336 -0.1986 C 0 0 0 0 0 0 -1.4161 -0.6260 -0.0239 C 0 0 0 0 0 0 -2.8025 -0.2205 0.1233 C 0 0 0 0 0 0 -3.3012 0.9009 0.1389 O 0 0 0 0 0 0 -3.4900 -1.3443 0.2778 N 0 0 0 0 0 0 -2.6663 -2.4644 0.2894 N 0 0 0 0 0 0 -1.3922 -2.0718 0.1076 C 0 0 0 0 0 0 -0.4042 -2.8043 0.0531 O 0 0 0 0 0 0 -3.1987 -3.7767 0.4531 C 0 0 0 0 0 0 -2.4546 -4.8015 1.0847 C 0 0 0 0 0 0 -3.0084 -6.0849 1.2571 C 0 0 0 0 0 0 -4.3124 -6.3579 0.8042 C 0 0 0 0 0 0 -5.0630 -5.3455 0.1782 C 0 0 0 0 0 0 -4.5110 -4.0611 0.0055 C 0 0 0 0 0 0 4.4032 5.2859 1.3736 H 0 0 0 0 0 0 3.3096 5.5681 2.7258 H 0 0 0 0 0 0 4.5630 4.3333 2.8495 H 0 0 0 0 0 0 2.3343 3.2784 2.4206 H 0 0 0 0 0 0 3.4330 2.9948 1.0619 H 0 0 0 0 0 0 1.4925 1.7229 0.9031 H 0 0 0 0 0 0 -1.8560 1.7934 -1.7914 H 0 0 0 0 0 0 -0.4534 6.0570 -1.4961 H 0 0 0 0 0 0 0.6316 -0.3955 -0.2603 H 0 0 0 0 0 0 -4.4626 -1.4933 0.4923 H 0 0 0 0 0 0 -1.4536 -4.6164 1.4477 H 0 0 0 0 0 0 -2.4297 -6.8604 1.7381 H 0 0 0 0 0 0 -4.7351 -7.3440 0.9355 H 0 0 0 0 0 0 -6.0627 -5.5565 -0.1737 H 0 0 0 0 0 0 -5.1039 -3.3076 -0.4912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03853784 > 17.836 > 6.6238e-05 > 1 > ZINC03853784-4394 $$$$ ZINC03853785 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5492 -1.5194 -3.7453 C 0 0 0 0 0 0 3.0070 -0.3930 -2.8175 C 0 0 0 0 0 0 1.8861 0.0473 -2.0669 O 0 0 0 0 0 0 2.0612 1.0603 -1.1458 C 0 0 0 0 0 0 3.2989 1.7121 -0.9120 C 0 0 0 0 0 0 3.4133 2.7403 0.0477 C 0 0 0 0 0 0 2.2687 3.1299 0.7750 C 0 0 0 0 0 0 1.0361 2.4920 0.5559 C 0 0 0 0 0 0 0.9319 1.4619 -0.3990 C 0 0 0 0 0 0 -0.2780 0.8585 -0.5961 O 0 0 0 0 0 0 -0.5017 3.0280 1.5449 Br 0 0 0 0 0 0 4.7278 3.3754 0.2482 C 0 0 0 0 0 0 5.3477 3.7251 1.3990 C 0 0 0 0 0 0 6.6184 4.4143 1.4485 C 0 0 0 0 0 0 7.3159 4.8146 0.5203 O 0 0 0 0 0 0 6.9074 4.5557 2.7344 N 0 0 0 0 0 0 5.9218 4.0124 3.5509 N 0 0 0 0 0 0 4.9562 3.4758 2.7807 C 0 0 0 0 0 0 3.9649 2.8757 3.1937 O 0 0 0 0 0 0 6.0363 4.0419 4.9716 C 0 0 0 0 0 0 4.8926 4.1176 5.8017 C 0 0 0 0 0 0 5.0278 4.1704 7.2025 C 0 0 0 0 0 0 6.3066 4.1524 7.7895 C 0 0 0 0 0 0 7.4511 4.0812 6.9738 C 0 0 0 0 0 0 7.3178 4.0289 5.5725 C 0 0 0 0 0 0 2.1439 -2.3539 -3.1725 H 0 0 0 0 0 0 1.7703 -1.1714 -4.4241 H 0 0 0 0 0 0 3.3776 -1.8938 -4.3463 H 0 0 0 0 0 0 3.4148 0.4271 -3.4104 H 0 0 0 0 0 0 3.7903 -0.7610 -2.1531 H 0 0 0 0 0 0 4.1847 1.4305 -1.4601 H 0 0 0 0 0 0 2.3229 3.9220 1.5062 H 0 0 0 0 0 0 -0.9337 1.2170 -0.0158 H 0 0 0 0 0 0 5.2258 3.6551 -0.6705 H 0 0 0 0 0 0 7.6721 5.0236 3.1928 H 0 0 0 0 0 0 3.8994 4.1388 5.3758 H 0 0 0 0 0 0 4.1471 4.2242 7.8263 H 0 0 0 0 0 0 6.4084 4.1905 8.8649 H 0 0 0 0 0 0 8.4328 4.0623 7.4251 H 0 0 0 0 0 0 8.2123 3.9596 4.9717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03853785 > 17.9344 > 0.000103549 > 1 > ZINC03853785-4395 $$$$ ZINC03853821 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.2367 -2.6678 9.3861 C 0 0 0 0 0 0 7.7414 -1.4642 8.6115 C 0 0 0 0 0 0 8.3400 -1.1171 7.3843 C 0 0 0 0 0 0 7.8825 0.0018 6.6621 C 0 0 0 0 0 0 6.8128 0.7853 7.1583 C 0 0 0 0 0 0 6.2278 0.4392 8.3954 C 0 0 0 0 0 0 6.6857 -0.6800 9.1168 C 0 0 0 0 0 0 6.3092 1.9404 6.4998 N 0 0 0 0 0 0 6.4191 2.3001 5.2102 C 0 0 0 0 0 0 6.9897 1.6365 4.3443 O 0 0 0 0 0 0 5.7578 3.6318 4.8395 C 0 0 0 0 0 0 5.7030 3.8010 3.3793 N 0 0 0 0 0 0 4.6487 3.3964 2.6418 C 0 0 0 0 0 0 3.6853 2.8227 3.1501 O 0 0 0 0 0 0 4.8072 3.7310 1.2165 C 0 0 0 0 0 0 3.9812 3.4252 0.1903 C 0 0 0 0 0 0 2.6547 2.7852 0.1924 C 0 0 0 0 0 0 1.6256 3.1761 1.0778 C 0 0 0 0 0 0 0.3676 2.5441 1.0391 C 0 0 0 0 0 0 0.1240 1.5195 0.1047 C 0 0 0 0 0 0 1.1383 1.1320 -0.7890 C 0 0 0 0 0 0 2.3962 1.7634 -0.7455 C 0 0 0 0 0 0 -1.0888 0.8999 0.0559 O 0 0 0 0 0 0 6.3282 4.5924 1.0043 S 0 0 0 0 0 0 6.6248 4.4856 2.7050 C 0 0 0 0 0 0 7.6049 5.0275 3.2154 O 0 0 0 0 0 0 9.0446 -2.3765 10.0577 H 0 0 0 0 0 0 7.4351 -3.1062 9.9812 H 0 0 0 0 0 0 8.6118 -3.4371 8.7104 H 0 0 0 0 0 0 9.1559 -1.7046 6.9888 H 0 0 0 0 0 0 8.3744 0.2441 5.7320 H 0 0 0 0 0 0 5.4160 1.0243 8.8013 H 0 0 0 0 0 0 6.2225 -0.9333 10.0594 H 0 0 0 0 0 0 5.7470 2.5509 7.0689 H 0 0 0 0 0 0 6.3189 4.4414 5.3092 H 0 0 0 0 0 0 4.7562 3.6724 5.2706 H 0 0 0 0 0 0 4.2989 3.7524 -0.7889 H 0 0 0 0 0 0 1.7932 3.9642 1.7966 H 0 0 0 0 0 0 -0.4000 2.8554 1.7317 H 0 0 0 0 0 0 0.9521 0.3465 -1.5070 H 0 0 0 0 0 0 3.1660 1.4512 -1.4359 H 0 0 0 0 0 0 -1.6888 1.1900 0.7249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03853821 > -29.7865 > 8.74485e-05 > 1 > ZINC03853821-4396 $$$$ ZINC03853922 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.8753 -0.5373 -0.2058 C 0 0 0 0 0 0 -8.6349 -1.1813 0.0423 O 0 0 0 0 0 0 -7.4748 -0.4519 -0.1132 C 0 0 0 0 0 0 -7.4417 0.9121 -0.4950 C 0 0 0 0 0 0 -6.2126 1.5869 -0.6303 C 0 0 0 0 0 0 -4.9916 0.9228 -0.3830 C 0 0 0 0 0 0 -5.0272 -0.4390 -0.0110 C 0 0 0 0 0 0 -6.2530 -1.1167 0.1244 C 0 0 0 0 0 0 -6.2502 -2.4219 0.4864 F 0 0 0 0 0 0 -3.7050 1.6281 -0.5355 C 0 0 0 0 0 0 -3.4948 2.5189 -1.5225 C 0 0 0 0 0 0 -2.7643 1.3368 0.4410 N 0 0 0 0 0 0 -1.5048 1.9657 0.4985 N 0 0 0 0 0 0 -0.3470 1.2928 0.1706 C 0 0 0 0 0 0 -0.3809 0.1681 -0.4423 N 0 0 0 0 0 0 -1.3482 -0.0653 -0.6247 H 0 0 0 0 0 0 1.1237 2.2117 0.7093 S 0 0 0 0 0 0 2.4273 0.9614 0.4901 C 0 0 1 0 0 0 2.1831 0.2958 -0.3376 H 0 0 0 0 0 0 3.8048 1.5795 0.2421 C 0 0 0 0 0 0 4.6626 0.9436 1.3219 C 0 0 0 0 0 0 5.8675 1.1812 1.4043 O 0 0 0 0 0 0 3.9393 0.1476 2.1267 N 0 0 0 0 0 0 2.6511 0.1209 1.7420 C 0 0 0 0 0 0 1.7305 -0.4623 2.3164 O 0 0 0 0 0 0 4.4707 -0.5680 3.2490 C 0 0 0 0 0 0 3.8200 -0.5275 4.5065 C 0 0 0 0 0 0 4.3442 -1.2315 5.6075 C 0 0 0 0 0 0 5.5256 -1.9828 5.4676 C 0 0 0 0 0 0 6.1823 -2.0302 4.2241 C 0 0 0 0 0 0 5.6588 -1.3285 3.1213 C 0 0 0 0 0 0 -10.6866 -1.2474 -0.0455 H 0 0 0 0 0 0 -10.0328 0.3010 0.4741 H 0 0 0 0 0 0 -9.9439 -0.1866 -1.2365 H 0 0 0 0 0 0 -8.3470 1.4655 -0.6895 H 0 0 0 0 0 0 -6.2142 2.6287 -0.9162 H 0 0 0 0 0 0 -4.1139 -0.9880 0.1612 H 0 0 0 0 0 0 -4.2559 2.7317 -2.2590 H 0 0 0 0 0 0 -2.5596 3.0489 -1.6254 H 0 0 0 0 0 0 -2.9956 0.6838 1.1821 H 0 0 0 0 0 0 -1.4739 2.8716 0.9506 H 0 0 0 0 0 0 4.1934 1.3299 -0.7451 H 0 0 0 0 0 0 3.8119 2.6632 0.3589 H 0 0 0 0 0 0 2.9097 0.0402 4.6376 H 0 0 0 0 0 0 3.8366 -1.1957 6.5604 H 0 0 0 0 0 0 5.9273 -2.5226 6.3129 H 0 0 0 0 0 0 7.0903 -2.6051 4.1144 H 0 0 0 0 0 0 6.1819 -1.3785 2.1769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03853922 > 18_S_17_24_20_19 > -2.78637 > 8.14618e-05 > 1 > 18_S_17_24_20_19 > 18_S_17_24_20_19 > ZINC03853922-4397 $$$$ ZINC03853923 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.7821 11.8072 -1.2832 C 0 0 0 0 0 0 -3.7646 11.8335 -2.2728 O 0 0 0 0 0 0 -2.8886 10.7706 -2.3410 C 0 0 0 0 0 0 -2.9456 9.6411 -1.4873 C 0 0 0 0 0 0 -2.0127 8.5942 -1.6228 C 0 0 0 0 0 0 -1.0062 8.6475 -2.6123 C 0 0 0 0 0 0 -0.9459 9.7781 -3.4546 C 0 0 0 0 0 0 -1.8772 10.8248 -3.3237 C 0 0 0 0 0 0 -1.7952 11.8914 -4.1547 F 0 0 0 0 0 0 -0.0226 7.5571 -2.7451 C 0 0 0 0 0 0 1.2764 7.7978 -3.0026 C 0 0 0 0 0 0 -0.5552 6.2820 -2.6338 N 0 0 0 0 0 0 0.2197 5.1147 -2.7791 N 0 0 0 0 0 0 0.5208 4.3154 -1.6971 C 0 0 0 0 0 0 0.3720 4.7386 -0.4967 N 0 0 0 0 0 0 0.0454 5.6951 -0.5397 H 0 0 0 0 0 0 1.1229 2.6862 -2.2267 S 0 0 0 0 0 0 1.0672 1.7620 -0.6608 C 0 0 2 0 0 0 1.2822 2.4235 0.1782 H 0 0 0 0 0 0 2.0453 0.5859 -0.6309 C 0 0 0 0 0 0 1.1545 -0.5877 -0.2620 C 0 0 0 0 0 0 1.6210 -1.7123 -0.0811 O 0 0 0 0 0 0 -0.1359 -0.2240 -0.1740 N 0 0 0 0 0 0 -0.2799 1.0901 -0.4191 C 0 0 0 0 0 0 -1.3463 1.7021 -0.4978 O 0 0 0 0 0 0 -1.2148 -1.1168 0.1330 C 0 0 0 0 0 0 -1.3146 -2.3780 -0.5044 C 0 0 0 0 0 0 -2.3748 -3.2531 -0.2000 C 0 0 0 0 0 0 -3.3500 -2.8799 0.7431 C 0 0 0 0 0 0 -3.2633 -1.6296 1.3825 C 0 0 0 0 0 0 -2.2030 -0.7537 1.0809 C 0 0 0 0 0 0 -4.3603 11.7762 -0.2777 H 0 0 0 0 0 0 -5.3813 12.7144 -1.3604 H 0 0 0 0 0 0 -5.4521 10.9576 -1.4220 H 0 0 0 0 0 0 -3.6940 9.5554 -0.7149 H 0 0 0 0 0 0 -2.0680 7.7541 -0.9456 H 0 0 0 0 0 0 -0.1890 9.8500 -4.2207 H 0 0 0 0 0 0 1.6527 8.8062 -3.0970 H 0 0 0 0 0 0 1.9947 6.9997 -3.1172 H 0 0 0 0 0 0 -1.5530 6.1671 -2.4927 H 0 0 0 0 0 0 0.3779 4.7945 -3.7272 H 0 0 0 0 0 0 2.8244 0.7203 0.1194 H 0 0 0 0 0 0 2.5154 0.3996 -1.5965 H 0 0 0 0 0 0 -0.5770 -2.6889 -1.2306 H 0 0 0 0 0 0 -2.4378 -4.2135 -0.6906 H 0 0 0 0 0 0 -4.1633 -3.5519 0.9759 H 0 0 0 0 0 0 -4.0116 -1.3396 2.1057 H 0 0 0 0 0 0 -2.1593 0.2023 1.5836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03853923 > 18_R_17_24_20_19 > -3.26783 > 8.74779e-05 > 1 > 18_R_17_24_20_19 > 18_R_17_24_20_19 > ZINC03853923-4398 $$$$ ZINC03853982 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3720 2.2342 3.8620 C 0 0 0 0 0 0 -1.8092 1.9460 2.5431 O 0 0 0 0 0 0 -0.9278 2.1365 1.4983 C 0 0 0 0 0 0 0.3922 2.6264 1.6647 C 0 0 0 0 0 0 1.2508 2.7951 0.5604 C 0 0 0 0 0 0 0.7723 2.4926 -0.7300 C 0 0 0 0 0 0 -0.5338 2.0035 -0.9090 C 0 0 0 0 0 0 -1.3933 1.8194 0.2018 C 0 0 0 0 0 0 -2.6847 1.3452 0.0978 O 0 0 0 0 0 0 -3.1688 0.9727 -1.1833 C 0 0 0 0 0 0 -4.5444 0.4722 -1.0462 C 0 0 0 0 0 0 -5.6860 0.0589 -0.9151 C 0 0 0 0 0 0 2.6038 3.3331 0.7863 C 0 0 0 0 0 0 3.8144 2.8746 0.3707 C 0 0 0 0 0 0 4.0227 1.5977 -0.3332 C 0 0 0 0 0 0 3.1518 0.7750 -0.6035 O 0 0 0 0 0 0 5.2754 1.3148 -0.7011 N 0 0 0 0 0 0 6.3713 2.0444 -0.4735 C 0 0 0 0 0 0 7.4540 1.6371 -0.8892 O 0 0 0 0 0 0 6.2202 3.2059 0.2161 N 0 0 0 0 0 0 5.0200 3.6723 0.6678 C 0 0 0 0 0 0 4.9573 4.7351 1.2974 O 0 0 0 0 0 0 7.3925 3.9754 0.4839 C 0 0 0 0 0 0 7.7303 5.0687 -0.3468 C 0 0 0 0 0 0 8.8868 5.8268 -0.0798 C 0 0 0 0 0 0 9.7097 5.4983 1.0142 C 0 0 0 0 0 0 9.3773 4.4107 1.8440 C 0 0 0 0 0 0 8.2215 3.6495 1.5821 C 0 0 0 0 0 0 11.1250 6.4284 1.3380 Cl 0 0 0 0 0 0 -1.1092 3.2869 3.9738 H 0 0 0 0 0 0 -2.1800 2.0209 4.5616 H 0 0 0 0 0 0 -0.5200 1.6143 4.1442 H 0 0 0 0 0 0 0.7701 2.8778 2.6432 H 0 0 0 0 0 0 1.4064 2.6265 -1.5939 H 0 0 0 0 0 0 -0.8530 1.7762 -1.9137 H 0 0 0 0 0 0 -3.1857 1.8263 -1.8622 H 0 0 0 0 0 0 -2.5614 0.1785 -1.6197 H 0 0 0 0 0 0 -6.6819 -0.3003 -0.7864 H 0 0 0 0 0 0 2.5828 4.2794 1.3095 H 0 0 0 0 0 0 5.4114 0.4476 -1.1958 H 0 0 0 0 0 0 7.1058 5.3325 -1.1877 H 0 0 0 0 0 0 9.1447 6.6626 -0.7133 H 0 0 0 0 0 0 10.0115 4.1616 2.6819 H 0 0 0 0 0 0 7.9782 2.8168 2.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03853982 > 2.14258 > 0.000133601 > 1 > ZINC03853982-4399 $$$$ ZINC03853983 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4179 5.0373 -1.2201 C 0 0 0 0 0 0 -0.1291 6.4267 -1.1855 O 0 0 0 0 0 0 1.1167 6.8189 -0.7420 C 0 0 0 0 0 0 2.2180 5.9338 -0.6357 C 0 0 0 0 0 0 3.4679 6.3790 -0.1553 C 0 0 0 0 0 0 3.6204 7.7351 0.1886 C 0 0 0 0 0 0 2.5402 8.6284 0.0715 C 0 0 0 0 0 0 1.2801 8.1787 -0.3936 C 0 0 0 0 0 0 0.1784 8.9980 -0.5293 O 0 0 0 0 0 0 0.2995 10.3637 -0.1628 C 0 0 0 0 0 0 -0.9933 11.0309 -0.3756 C 0 0 0 0 0 0 -2.0740 11.5695 -0.5575 C 0 0 0 0 0 0 4.6354 5.4853 -0.0438 C 0 0 0 0 0 0 4.7602 4.2451 0.5004 C 0 0 0 0 0 0 6.0478 3.5522 0.3639 C 0 0 0 0 0 0 7.0408 4.0266 -0.1868 O 0 0 0 0 0 0 6.1259 2.3158 0.8610 N 0 0 0 0 0 0 5.1614 1.6371 1.4885 C 0 0 0 0 0 0 5.3920 0.4902 1.8659 O 0 0 0 0 0 0 3.9710 2.2661 1.6769 N 0 0 0 0 0 0 3.7043 3.5398 1.2609 C 0 0 0 0 0 0 2.6182 4.0573 1.5358 O 0 0 0 0 0 0 2.9464 1.5465 2.3642 C 0 0 0 0 0 0 2.7383 1.7510 3.7478 C 0 0 0 0 0 0 1.7254 1.0415 4.4216 C 0 0 0 0 0 0 0.9179 0.1264 3.7200 C 0 0 0 0 0 0 1.1214 -0.0806 2.3424 C 0 0 0 0 0 0 2.1323 0.6270 1.6634 C 0 0 0 0 0 0 -0.3211 -0.7414 4.5478 Cl 0 0 0 0 0 0 -0.1996 4.5573 -0.2645 H 0 0 0 0 0 0 -1.4791 4.8968 -1.4246 H 0 0 0 0 0 0 0.1389 4.5364 -2.0125 H 0 0 0 0 0 0 2.1164 4.8988 -0.9190 H 0 0 0 0 0 0 4.5719 8.1009 0.5467 H 0 0 0 0 0 0 2.7046 9.6580 0.3475 H 0 0 0 0 0 0 0.5648 10.4680 0.8902 H 0 0 0 0 0 0 1.0469 10.8715 -0.7738 H 0 0 0 0 0 0 -3.0236 12.0267 -0.7205 H 0 0 0 0 0 0 5.4989 5.8849 -0.5584 H 0 0 0 0 0 0 7.0057 1.8381 0.7469 H 0 0 0 0 0 0 3.3482 2.4541 4.2961 H 0 0 0 0 0 0 1.5647 1.1993 5.4779 H 0 0 0 0 0 0 0.5002 -0.7842 1.8083 H 0 0 0 0 0 0 2.2793 0.4579 0.6068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 3 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03853983 > 2.07236 > 8.37137e-05 > 1 > ZINC03853983-4400 $$$$ ZINC03854101 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6004 1.6473 0.0503 C 0 0 0 0 0 0 -0.6619 2.5470 1.2667 C 0 0 0 0 0 0 -1.0321 3.8992 1.1245 C 0 0 0 0 0 0 -1.0863 4.7403 2.2541 C 0 0 0 0 0 0 -0.7824 4.2226 3.5290 C 0 0 0 0 0 0 -0.4497 2.8577 3.6850 C 0 0 0 0 0 0 -0.3572 2.0345 2.5441 C 0 0 0 0 0 0 -0.1684 2.3094 4.9365 N 0 0 0 0 0 0 -0.9636 2.3018 5.9385 C 0 0 0 0 0 0 -2.4507 2.6171 6.0509 C 0 0 0 0 0 0 -2.9903 2.8683 7.2633 C 0 0 0 0 0 0 -2.2177 2.7802 8.4951 C 0 0 0 0 0 0 -2.6820 3.1885 9.7661 C 0 0 0 0 0 0 -1.7833 3.0669 10.8502 C 0 0 0 0 0 0 -0.5248 2.5942 10.7262 N 0 0 0 0 0 0 -0.1009 2.2170 9.5057 C 0 0 0 0 0 0 -0.9108 2.2895 8.3580 C 0 0 0 0 0 0 -0.4297 1.8698 7.1387 O 0 0 0 0 0 0 1.3174 1.6949 9.4215 C 0 0 0 0 0 0 -4.0902 3.7450 9.9478 C 0 0 0 0 0 0 -4.4126 4.1118 11.2734 O 0 0 0 0 0 0 -3.3579 2.8374 4.9229 C 0 0 0 0 0 0 -4.2045 3.7327 4.8965 O 0 0 0 0 0 0 -3.2677 1.8845 3.9792 N 0 0 0 0 0 0 -3.8893 1.7963 2.7054 C 0 0 0 0 0 0 -4.6481 2.8290 2.1018 C 0 0 0 0 0 0 -5.1930 2.6466 0.8153 C 0 0 0 0 0 0 -4.9826 1.4398 0.1209 C 0 0 0 0 0 0 -4.2215 0.4145 0.7139 C 0 0 0 0 0 0 -3.6759 0.5958 1.9983 C 0 0 0 0 0 0 -2.9330 -0.3892 2.5601 F 0 0 0 0 0 0 -1.4837 6.1940 2.1068 C 0 0 0 0 0 0 -1.4166 1.8739 -0.6363 H 0 0 0 0 0 0 -0.6827 0.5976 0.3339 H 0 0 0 0 0 0 0.3440 1.7891 -0.4754 H 0 0 0 0 0 0 -1.2707 4.2912 0.1462 H 0 0 0 0 0 0 -0.8251 4.8719 4.3917 H 0 0 0 0 0 0 -0.0727 0.9979 2.6553 H 0 0 0 0 0 0 -4.0323 3.1407 7.3484 H 0 0 0 0 0 0 -2.0662 3.3586 11.8506 H 0 0 0 0 0 0 1.8894 2.2781 8.7000 H 0 0 0 0 0 0 1.8217 1.7538 10.3864 H 0 0 0 0 0 0 1.3145 0.6543 9.0981 H 0 0 0 0 0 0 -4.2094 4.6215 9.3091 H 0 0 0 0 0 0 -4.8124 2.9986 9.6140 H 0 0 0 0 0 0 -5.2939 4.4567 11.2932 H 0 0 0 0 0 0 -2.5933 1.1522 4.1484 H 0 0 0 0 0 0 -4.8135 3.7741 2.5955 H 0 0 0 0 0 0 -5.7695 3.4394 0.3603 H 0 0 0 0 0 0 -5.4003 1.3026 -0.8660 H 0 0 0 0 0 0 -4.0502 -0.5117 0.1863 H 0 0 0 0 0 0 -0.8510 6.8295 2.7270 H 0 0 0 0 0 0 -1.3875 6.5282 1.0735 H 0 0 0 0 0 0 -2.5198 6.3312 2.4176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03854101 > 2.90695 > 0.000106914 > 1 > ZINC03854101-4401 $$$$ ZINC03854102 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2037 1.0019 2.9741 C 0 0 0 0 0 0 1.9574 1.8340 1.9579 C 0 0 0 0 0 0 1.5707 1.8115 0.6029 C 0 0 0 0 0 0 2.2738 2.5812 -0.3430 C 0 0 0 0 0 0 3.3541 3.3868 0.0642 C 0 0 0 0 0 0 3.7265 3.4415 1.4268 C 0 0 0 0 0 0 3.0446 2.6358 2.3623 C 0 0 0 0 0 0 4.7861 4.2359 1.8648 N 0 0 0 0 0 0 4.8632 5.5057 1.7329 C 0 0 0 0 0 0 3.8196 6.5443 1.3405 C 0 0 0 0 0 0 4.2166 7.7704 0.9365 C 0 0 0 0 0 0 5.6164 8.1739 0.9286 C 0 0 0 0 0 0 6.1036 9.3750 0.3649 C 0 0 0 0 0 0 7.4999 9.5892 0.4124 C 0 0 0 0 0 0 8.3710 8.7120 0.9551 N 0 0 0 0 0 0 7.8862 7.5717 1.4805 C 0 0 0 0 0 0 6.5155 7.2567 1.4928 C 0 0 0 0 0 0 6.0753 6.0836 2.0627 O 0 0 0 0 0 0 8.9047 6.6229 2.0754 C 0 0 0 0 0 0 5.1566 10.3849 -0.2745 C 0 0 0 0 0 0 5.7872 11.5374 -0.7937 O 0 0 0 0 0 0 2.3844 6.2911 1.2030 C 0 0 0 0 0 0 1.7021 6.7325 0.2766 O 0 0 0 0 0 0 1.8608 5.6438 2.2584 N 0 0 0 0 0 0 0.5499 5.1387 2.4671 C 0 0 0 0 0 0 -0.4767 5.1189 1.4911 C 0 0 0 0 0 0 -1.7346 4.5637 1.7992 C 0 0 0 0 0 0 -1.9770 4.0222 3.0762 C 0 0 0 0 0 0 -0.9569 4.0332 4.0464 C 0 0 0 0 0 0 0.3000 4.5867 3.7398 C 0 0 0 0 0 0 1.2831 4.5844 4.6731 F 0 0 0 0 0 0 0.1325 1.0278 2.7721 H 0 0 0 0 0 0 1.5385 -0.0348 2.9349 H 0 0 0 0 0 0 1.3632 1.3770 3.9855 H 0 0 0 0 0 0 0.7397 1.1994 0.2829 H 0 0 0 0 0 0 1.9842 2.5552 -1.3832 H 0 0 0 0 0 0 3.8867 3.9697 -0.6732 H 0 0 0 0 0 0 3.3462 2.6511 3.4000 H 0 0 0 0 0 0 3.4872 8.4973 0.6095 H 0 0 0 0 0 0 7.9460 10.4828 0.0020 H 0 0 0 0 0 0 8.8287 5.6450 1.6002 H 0 0 0 0 0 0 9.9214 6.9924 1.9381 H 0 0 0 0 0 0 8.7243 6.5017 3.1432 H 0 0 0 0 0 0 4.6118 9.8959 -1.0836 H 0 0 0 0 0 0 4.4221 10.7017 0.4673 H 0 0 0 0 0 0 5.1322 12.1000 -1.1818 H 0 0 0 0 0 0 2.5071 5.3978 2.9943 H 0 0 0 0 0 0 -0.3232 5.5090 0.4969 H 0 0 0 0 0 0 -2.5127 4.5509 1.0494 H 0 0 0 0 0 0 -2.9421 3.5961 3.3098 H 0 0 0 0 0 0 -1.1325 3.6156 5.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03854102 > 3.72769 > 0.000108628 > 1 > ZINC03854102-4402 $$$$ ZINC03854103 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4622 0.6914 -1.9801 C 0 0 0 0 0 0 1.6242 1.7831 -1.3068 C 0 0 0 0 0 0 2.0485 2.0186 0.1291 C 0 0 0 0 0 0 1.4014 1.3393 1.1812 C 0 0 0 0 0 0 1.8040 1.5564 2.5123 C 0 0 0 0 0 0 2.8403 2.4660 2.7965 C 0 0 0 0 0 0 3.4730 3.1743 1.7543 C 0 0 0 0 0 0 3.0959 2.9177 0.4158 C 0 0 0 0 0 0 4.4916 4.0726 2.0746 N 0 0 0 0 0 0 4.5372 5.3043 1.7320 C 0 0 0 0 0 0 3.4806 6.2285 1.1382 C 0 0 0 0 0 0 3.8587 7.3840 0.5499 C 0 0 0 0 0 0 5.2460 7.8272 0.5197 C 0 0 0 0 0 0 5.7201 8.9351 -0.2190 C 0 0 0 0 0 0 7.1073 9.2005 -0.1638 C 0 0 0 0 0 0 7.9819 8.4537 0.5433 N 0 0 0 0 0 0 7.5100 7.3995 1.2343 C 0 0 0 0 0 0 6.1488 7.0456 1.2554 C 0 0 0 0 0 0 5.7208 5.9682 1.9974 O 0 0 0 0 0 0 8.5318 6.5956 2.0096 C 0 0 0 0 0 0 4.7694 9.7947 -1.0454 C 0 0 0 0 0 0 5.3873 10.8636 -1.7320 O 0 0 0 0 0 0 2.0590 5.9086 0.9959 C 0 0 0 0 0 0 1.3998 6.1777 -0.0101 O 0 0 0 0 0 0 1.5146 5.4093 2.1189 N 0 0 0 0 0 0 0.2131 4.8919 2.3536 C 0 0 0 0 0 0 -0.7622 4.6661 1.3512 C 0 0 0 0 0 0 -2.0150 4.1199 1.6940 C 0 0 0 0 0 0 -2.3023 3.7906 3.0326 C 0 0 0 0 0 0 -1.3320 4.0048 4.0301 C 0 0 0 0 0 0 -0.0803 4.5499 3.6890 C 0 0 0 0 0 0 0.8550 4.7456 4.6506 F 0 0 0 0 0 0 3.5190 0.9598 -1.9936 H 0 0 0 0 0 0 2.3662 -0.2580 -1.4527 H 0 0 0 0 0 0 2.1442 0.5351 -3.0109 H 0 0 0 0 0 0 0.5681 1.5117 -1.3320 H 0 0 0 0 0 0 1.7112 2.7177 -1.8628 H 0 0 0 0 0 0 0.6019 0.6437 0.9707 H 0 0 0 0 0 0 1.3162 1.0276 3.3177 H 0 0 0 0 0 0 3.1411 2.6280 3.8216 H 0 0 0 0 0 0 3.5971 3.4251 -0.3959 H 0 0 0 0 0 0 3.1227 8.0225 0.0832 H 0 0 0 0 0 0 7.5432 10.0291 -0.7017 H 0 0 0 0 0 0 8.5002 5.5510 1.7002 H 0 0 0 0 0 0 9.5422 6.9712 1.8453 H 0 0 0 0 0 0 8.3158 6.6454 3.0765 H 0 0 0 0 0 0 4.2648 9.1615 -1.7768 H 0 0 0 0 0 0 4.0026 10.2075 -0.3884 H 0 0 0 0 0 0 4.7312 11.3343 -2.2260 H 0 0 0 0 0 0 2.1365 5.3055 2.9078 H 0 0 0 0 0 0 -0.5719 4.8894 0.3129 H 0 0 0 0 0 0 -2.7542 3.9496 0.9244 H 0 0 0 0 0 0 -3.2630 3.3704 3.2932 H 0 0 0 0 0 0 -1.5418 3.7497 5.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854103 > 2.28981 > 9.41911e-05 > 1 > ZINC03854103-4403 $$$$ ZINC03854104 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.1543 7.7015 -2.8802 C 0 0 0 0 0 0 4.0533 6.5103 -2.5335 C 0 0 0 0 0 0 3.4311 5.6181 -1.4781 C 0 0 0 0 0 0 2.6303 4.5217 -1.8575 C 0 0 0 0 0 0 2.0686 3.6822 -0.8767 C 0 0 0 0 0 0 2.3248 3.9173 0.4936 C 0 0 0 0 0 0 3.0839 5.0444 0.8695 C 0 0 0 0 0 0 3.6425 5.8864 -0.1107 C 0 0 0 0 0 0 1.8072 3.0920 1.4917 N 0 0 0 0 0 0 2.0193 1.8353 1.6048 C 0 0 0 0 0 0 3.0141 0.9108 0.9123 C 0 0 0 0 0 0 2.8244 -0.4259 0.9530 C 0 0 0 0 0 0 1.7339 -1.0377 1.6999 C 0 0 0 0 0 0 1.3934 -2.4085 1.6472 C 0 0 0 0 0 0 0.2790 -2.8255 2.4101 C 0 0 0 0 0 0 -0.4628 -1.9882 3.1659 N 0 0 0 0 0 0 -0.1247 -0.6859 3.1968 C 0 0 0 0 0 0 0.9670 -0.1612 2.4816 C 0 0 0 0 0 0 1.2772 1.1769 2.5681 O 0 0 0 0 0 0 -0.9886 0.2096 4.0589 C 0 0 0 0 0 0 2.1933 -3.3858 0.7923 C 0 0 0 0 0 0 1.7380 -4.7221 0.8425 O 0 0 0 0 0 0 4.1089 1.3434 0.0421 C 0 0 0 0 0 0 4.3920 0.7872 -1.0206 O 0 0 0 0 0 0 4.8579 2.3212 0.5800 N 0 0 0 0 0 0 5.9167 3.0784 0.0117 C 0 0 0 0 0 0 6.2971 3.0407 -1.3525 C 0 0 0 0 0 0 7.3405 3.8647 -1.8189 C 0 0 0 0 0 0 8.0074 4.7331 -0.9334 C 0 0 0 0 0 0 7.6266 4.7795 0.4212 C 0 0 0 0 0 0 6.5841 3.9576 0.8881 C 0 0 0 0 0 0 6.2118 4.0144 2.1903 F 0 0 0 0 0 0 3.6164 8.3316 -3.6402 H 0 0 0 0 0 0 2.1904 7.3665 -3.2646 H 0 0 0 0 0 0 2.9660 8.3201 -2.0022 H 0 0 0 0 0 0 5.0220 6.8634 -2.1776 H 0 0 0 0 0 0 4.2549 5.9215 -3.4293 H 0 0 0 0 0 0 2.4454 4.3179 -2.9021 H 0 0 0 0 0 0 1.4568 2.8465 -1.1841 H 0 0 0 0 0 0 3.2573 5.2564 1.9148 H 0 0 0 0 0 0 4.2386 6.7347 0.1920 H 0 0 0 0 0 0 3.4961 -1.0862 0.4237 H 0 0 0 0 0 0 -0.0419 -3.8565 2.4198 H 0 0 0 0 0 0 -1.3997 1.0227 3.4608 H 0 0 0 0 0 0 -1.8177 -0.3431 4.5017 H 0 0 0 0 0 0 -0.3941 0.6408 4.8639 H 0 0 0 0 0 0 2.1668 -3.0513 -0.2459 H 0 0 0 0 0 0 3.2357 -3.3673 1.1136 H 0 0 0 0 0 0 2.2786 -5.2545 0.2764 H 0 0 0 0 0 0 4.5858 2.6376 1.4995 H 0 0 0 0 0 0 5.7962 2.4024 -2.0638 H 0 0 0 0 0 0 7.6245 3.8315 -2.8610 H 0 0 0 0 0 0 8.8066 5.3650 -1.2931 H 0 0 0 0 0 0 8.1287 5.4465 1.1058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854104 > 1.27667 > 0.00011913 > 1 > ZINC03854104-4404 $$$$ ZINC03854112 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3629 1.3465 -0.7447 C 0 0 0 0 0 0 1.0312 2.6144 -0.2542 C 0 0 0 0 0 0 2.2761 2.5520 0.4028 C 0 0 0 0 0 0 2.8921 3.7339 0.8541 C 0 0 0 0 0 0 2.2641 4.9783 0.6552 C 0 0 0 0 0 0 1.0103 5.0534 0.0118 C 0 0 0 0 0 0 0.4021 3.8611 -0.4508 C 0 0 0 0 0 0 0.4476 6.3461 -0.1710 N 0 0 0 0 0 0 -0.8301 6.6913 -0.4003 C 0 0 0 0 0 0 -1.7688 5.8976 -0.4691 O 0 0 0 0 0 0 -1.0892 8.1920 -0.5663 C 0 0 0 0 0 0 -2.5182 8.4926 -0.3920 N 0 0 0 0 0 0 -3.0503 8.7982 0.8088 C 0 0 0 0 0 0 -2.3629 8.8628 1.8279 O 0 0 0 0 0 0 -4.4926 9.0750 0.7216 C 0 0 0 0 0 0 -5.3460 9.3432 1.7353 C 0 0 0 0 0 0 -5.1220 9.2974 3.1903 C 0 0 0 0 0 0 -5.5899 10.3643 3.9851 C 0 0 0 0 0 0 -5.4089 10.3555 5.3825 C 0 0 0 0 0 0 -4.7600 9.2656 6.0119 C 0 0 0 0 0 0 -4.3052 8.1978 5.2154 C 0 0 0 0 0 0 -4.4807 8.2080 3.8195 C 0 0 0 0 0 0 -3.6945 7.1472 5.8284 O 0 0 0 0 0 0 -4.5384 9.1627 7.3700 O 0 0 0 0 0 0 -4.9704 10.2327 8.1973 C 0 0 0 0 0 0 -4.9654 9.0746 -0.9739 S 0 0 0 0 0 0 -3.3495 8.6455 -1.4213 C 0 0 0 0 0 0 -3.0277 8.5289 -2.6036 O 0 0 0 0 0 0 -0.3718 1.0042 -0.0155 H 0 0 0 0 0 0 -0.1496 1.5219 -1.6911 H 0 0 0 0 0 0 1.0918 0.5505 -0.8990 H 0 0 0 0 0 0 2.7630 1.6004 0.5620 H 0 0 0 0 0 0 3.8474 3.6853 1.3557 H 0 0 0 0 0 0 2.7529 5.8730 1.0117 H 0 0 0 0 0 0 -0.5469 3.8844 -0.9655 H 0 0 0 0 0 0 1.0856 7.1157 -0.0549 H 0 0 0 0 0 0 -0.4868 8.7517 0.1511 H 0 0 0 0 0 0 -0.7371 8.4958 -1.5535 H 0 0 0 0 0 0 -6.3707 9.5435 1.4588 H 0 0 0 0 0 0 -6.0881 11.2041 3.5227 H 0 0 0 0 0 0 -5.7782 11.1960 5.9487 H 0 0 0 0 0 0 -4.1202 7.3708 3.2396 H 0 0 0 0 0 0 -3.6492 7.3292 6.7569 H 0 0 0 0 0 0 -4.4759 11.1678 7.9306 H 0 0 0 0 0 0 -6.0516 10.3669 8.1432 H 0 0 0 0 0 0 -4.7179 10.0111 9.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03854112 > -26.8218 > 0.00012448 > 1 > ZINC03854112-4405 $$$$ ZINC03854118 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.7233 4.4596 2.0117 C 0 0 0 0 0 0 9.2437 4.6457 2.2771 C 0 0 0 0 0 0 8.7023 4.3467 3.5441 C 0 0 0 0 0 0 7.3219 4.4997 3.7762 C 0 0 0 0 0 0 6.4666 4.9325 2.7417 C 0 0 0 0 0 0 7.0209 5.2753 1.4863 C 0 0 0 0 0 0 8.4005 5.1200 1.2516 C 0 0 0 0 0 0 8.9144 5.4221 0.0357 F 0 0 0 0 0 0 5.1022 5.0593 3.0092 N 0 0 0 0 0 0 4.1554 4.4797 2.3721 C 0 0 0 0 0 0 4.1692 3.3523 1.3469 C 0 0 0 0 0 0 3.0837 3.1385 0.5723 C 0 0 0 0 0 0 1.8533 3.9030 0.7249 C 0 0 0 0 0 0 0.7494 3.8331 -0.1550 C 0 0 0 0 0 0 -0.3514 4.6746 0.1240 C 0 0 0 0 0 0 -0.3912 5.5285 1.1688 N 0 0 0 0 0 0 0.6731 5.5835 1.9906 C 0 0 0 0 0 0 1.8203 4.7893 1.8117 C 0 0 0 0 0 0 2.8708 4.8748 2.6971 O 0 0 0 0 0 0 0.5771 6.5576 3.1453 C 0 0 0 0 0 0 0.7600 2.8961 -1.3583 C 0 0 0 0 0 0 -0.4193 2.9221 -2.1356 O 0 0 0 0 0 0 5.3392 2.5489 0.9911 C 0 0 0 0 0 0 5.6365 2.2576 -0.1680 O 0 0 0 0 0 0 5.9858 2.0530 2.0601 N 0 0 0 0 0 0 7.2168 1.3485 2.1342 C 0 0 0 0 0 0 8.1173 1.1789 1.0537 C 0 0 0 0 0 0 9.3332 0.4941 1.2477 C 0 0 0 0 0 0 9.6621 -0.0206 2.5164 C 0 0 0 0 0 0 8.7741 0.1545 3.5949 C 0 0 0 0 0 0 7.5599 0.8394 3.4028 C 0 0 0 0 0 0 6.7146 1.0213 4.4466 F 0 0 0 0 0 0 11.1447 5.3626 1.5690 H 0 0 0 0 0 0 11.2712 4.2416 2.9284 H 0 0 0 0 0 0 10.8752 3.6345 1.3153 H 0 0 0 0 0 0 9.3393 3.9935 4.3417 H 0 0 0 0 0 0 6.9170 4.2659 4.7509 H 0 0 0 0 0 0 6.3935 5.6430 0.6880 H 0 0 0 0 0 0 3.1037 2.3752 -0.1921 H 0 0 0 0 0 0 -1.2302 4.6779 -0.5036 H 0 0 0 0 0 0 1.4095 7.2604 3.1134 H 0 0 0 0 0 0 -0.3527 7.1261 3.1106 H 0 0 0 0 0 0 0.6160 6.0203 4.0925 H 0 0 0 0 0 0 0.9175 1.8739 -1.0115 H 0 0 0 0 0 0 1.6029 3.1554 -2.0008 H 0 0 0 0 0 0 -0.3212 2.3286 -2.8666 H 0 0 0 0 0 0 5.5872 2.2655 2.9633 H 0 0 0 0 0 0 7.9084 1.5758 0.0719 H 0 0 0 0 0 0 10.0156 0.3690 0.4190 H 0 0 0 0 0 0 10.5955 -0.5450 2.6630 H 0 0 0 0 0 0 9.0216 -0.2314 4.5725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854118 > 5.51622 > 5.73013e-05 > 1 > ZINC03854118-4406 $$$$ ZINC03854119 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.8658 1.0403 -0.2877 C 0 0 0 0 0 0 8.5739 1.8296 -0.2252 C 0 0 0 0 0 0 7.4965 1.5086 -1.0764 C 0 0 0 0 0 0 6.3002 2.2493 -1.0133 C 0 0 0 0 0 0 6.1682 3.3242 -0.1104 C 0 0 0 0 0 0 7.2445 3.6244 0.7596 C 0 0 0 0 0 0 8.4426 2.8885 0.6955 C 0 0 0 0 0 0 9.4688 3.2019 1.5220 F 0 0 0 0 0 0 4.9519 4.0162 -0.0764 N 0 0 0 0 0 0 4.9043 5.2887 -0.1666 C 0 0 0 0 0 0 3.6275 6.1092 -0.1299 C 0 0 0 0 0 0 3.6971 7.4586 -0.1724 C 0 0 0 0 0 0 4.9561 8.1853 -0.2554 C 0 0 0 0 0 0 5.0674 9.5952 -0.2497 C 0 0 0 0 0 0 6.3693 10.1408 -0.3193 C 0 0 0 0 0 0 7.4893 9.3906 -0.3865 N 0 0 0 0 0 0 7.3610 8.0514 -0.3904 C 0 0 0 0 0 0 6.1157 7.4000 -0.3272 C 0 0 0 0 0 0 6.0641 6.0265 -0.3450 O 0 0 0 0 0 0 8.6473 7.2558 -0.4664 C 0 0 0 0 0 0 3.8299 10.4836 -0.1689 C 0 0 0 0 0 0 4.0982 11.8705 -0.1735 O 0 0 0 0 0 0 2.2652 5.5430 -0.0152 C 0 0 0 0 0 0 1.2511 6.2409 0.0569 O 0 0 0 0 0 0 2.1916 4.1997 -0.0129 N 0 0 0 0 0 0 1.0664 3.3351 0.0407 C 0 0 0 0 0 0 -0.2217 3.7187 0.4884 C 0 0 0 0 0 0 -1.2694 2.7769 0.5198 C 0 0 0 0 0 0 -1.0400 1.4483 0.1137 C 0 0 0 0 0 0 0.2418 1.0603 -0.3208 C 0 0 0 0 0 0 1.2893 1.9996 -0.3534 C 0 0 0 0 0 0 2.5212 1.6188 -0.7704 F 0 0 0 0 0 0 10.0513 0.5491 0.6678 H 0 0 0 0 0 0 9.8338 0.2770 -1.0652 H 0 0 0 0 0 0 10.7034 1.7065 -0.4964 H 0 0 0 0 0 0 7.5789 0.6930 -1.7798 H 0 0 0 0 0 0 5.4787 1.9894 -1.6664 H 0 0 0 0 0 0 7.1640 4.4232 1.4813 H 0 0 0 0 0 0 2.7969 8.0536 -0.1405 H 0 0 0 0 0 0 6.5331 11.2081 -0.3192 H 0 0 0 0 0 0 8.6359 6.6053 -1.3407 H 0 0 0 0 0 0 9.5169 7.9099 -0.5374 H 0 0 0 0 0 0 8.7578 6.6345 0.4222 H 0 0 0 0 0 0 3.1760 10.2584 -1.0127 H 0 0 0 0 0 0 3.2801 10.2437 0.7424 H 0 0 0 0 0 0 3.2800 12.3437 -0.1204 H 0 0 0 0 0 0 3.0831 3.7220 -0.1244 H 0 0 0 0 0 0 -0.4292 4.7246 0.8202 H 0 0 0 0 0 0 -2.2504 3.0768 0.8601 H 0 0 0 0 0 0 -1.8443 0.7271 0.1392 H 0 0 0 0 0 0 0.4273 0.0423 -0.6295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854119 > -2.69606 > 7.19458e-05 > 1 > ZINC03854119-4407 $$$$ ZINC03854155 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.5726 2.9243 -2.7007 C 0 0 0 0 0 0 -1.6356 1.8796 -2.0932 C 0 0 0 0 0 0 -0.3382 2.0758 -2.6359 O 0 0 0 0 0 0 0.7110 1.3873 -2.0701 C 0 0 0 0 0 0 0.5587 0.3092 -1.1644 C 0 0 0 0 0 0 1.6898 -0.3125 -0.6017 C 0 0 0 0 0 0 2.9858 0.1416 -0.9172 C 0 0 0 0 0 0 3.1416 1.1734 -1.8690 C 0 0 0 0 0 0 2.0101 1.7940 -2.4303 C 0 0 0 0 0 0 4.0827 -0.4746 -0.3158 N 0 0 0 0 0 0 4.9712 0.1177 0.3900 C 0 0 0 0 0 0 5.0144 1.5194 0.9867 C 0 0 0 0 0 0 6.1855 2.0270 1.4248 C 0 0 0 0 0 0 7.4196 1.2559 1.4174 C 0 0 0 0 0 0 8.6975 1.7779 1.7170 C 0 0 0 0 0 0 9.7975 0.9011 1.6193 C 0 0 0 0 0 0 9.6909 -0.3912 1.2492 N 0 0 0 0 0 0 8.4644 -0.8726 0.9673 C 0 0 0 0 0 0 7.2972 -0.0891 1.0365 C 0 0 0 0 0 0 6.0692 -0.6422 0.7511 O 0 0 0 0 0 0 8.3950 -2.3298 0.5633 C 0 0 0 0 0 0 8.9182 3.2305 2.1041 C 0 0 0 0 0 0 8.3184 3.5612 3.3395 O 0 0 0 0 0 0 3.8990 2.4653 0.9977 C 0 0 0 0 0 0 4.0063 3.6533 0.6893 O 0 0 0 0 0 0 2.7675 1.9382 1.5023 N 0 0 0 0 0 0 1.4647 2.5069 1.5638 C 0 0 0 0 0 0 0.5418 1.9163 2.4541 C 0 0 0 0 0 0 -0.7798 2.3965 2.5364 C 0 0 0 0 0 0 -1.1928 3.4659 1.7195 C 0 0 0 0 0 0 -0.2860 4.0526 0.8184 C 0 0 0 0 0 0 1.0364 3.5761 0.7378 C 0 0 0 0 0 0 -0.6928 5.0693 0.0227 F 0 0 0 0 0 0 -2.2334 3.9329 -2.4621 H 0 0 0 0 0 0 -2.6101 2.8310 -3.7861 H 0 0 0 0 0 0 -3.5863 2.8116 -2.3169 H 0 0 0 0 0 0 -1.9942 0.8766 -2.3282 H 0 0 0 0 0 0 -1.6225 1.9929 -1.0080 H 0 0 0 0 0 0 -0.4164 -0.0551 -0.8818 H 0 0 0 0 0 0 1.5575 -1.1307 0.0908 H 0 0 0 0 0 0 4.1262 1.5121 -2.1568 H 0 0 0 0 0 0 2.1375 2.6031 -3.1342 H 0 0 0 0 0 0 6.2353 3.0353 1.8109 H 0 0 0 0 0 0 10.7982 1.2472 1.8327 H 0 0 0 0 0 0 7.9267 -2.4256 -0.4162 H 0 0 0 0 0 0 9.3878 -2.7778 0.5138 H 0 0 0 0 0 0 7.8009 -2.8900 1.2850 H 0 0 0 0 0 0 9.9867 3.4432 2.1647 H 0 0 0 0 0 0 8.5159 3.8755 1.3215 H 0 0 0 0 0 0 8.5014 4.4686 3.5384 H 0 0 0 0 0 0 2.8421 0.9868 1.8251 H 0 0 0 0 0 0 0.8398 1.0909 3.0846 H 0 0 0 0 0 0 -1.4782 1.9436 3.2248 H 0 0 0 0 0 0 -2.2053 3.8376 1.7756 H 0 0 0 0 0 0 1.6969 4.0341 0.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854155 > 7.05142 > 4.46919e-05 > 1 > ZINC03854155-4408 $$$$ ZINC03854164 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4289 0.7198 -1.9992 C 0 0 0 0 0 0 1.5973 1.8030 -1.3047 C 0 0 0 0 0 0 2.0394 2.0256 0.1279 C 0 0 0 0 0 0 1.4069 1.3348 1.1814 C 0 0 0 0 0 0 1.8260 1.5398 2.5094 C 0 0 0 0 0 0 2.8640 2.4487 2.7889 C 0 0 0 0 0 0 3.4811 3.1695 1.7461 C 0 0 0 0 0 0 3.0883 2.9243 0.4100 C 0 0 0 0 0 0 4.4997 4.0686 2.0639 N 0 0 0 0 0 0 4.5425 5.3022 1.7275 C 0 0 0 0 0 0 3.4827 6.2296 1.1440 C 0 0 0 0 0 0 3.8580 7.3892 0.5617 C 0 0 0 0 0 0 5.2450 7.8331 0.5278 C 0 0 0 0 0 0 5.7152 8.9458 -0.2060 C 0 0 0 0 0 0 7.1026 9.2113 -0.1556 C 0 0 0 0 0 0 7.9808 8.4601 0.5425 N 0 0 0 0 0 0 7.5124 7.4014 1.2289 C 0 0 0 0 0 0 6.1515 7.0469 1.2541 C 0 0 0 0 0 0 5.7272 5.9648 1.9911 O 0 0 0 0 0 0 8.5380 6.5929 1.9942 C 0 0 0 0 0 0 4.7604 9.8106 -1.0222 C 0 0 0 0 0 0 5.3750 10.8829 -1.7063 O 0 0 0 0 0 0 2.0600 5.9113 1.0064 C 0 0 0 0 0 0 1.3932 6.1972 0.0101 O 0 0 0 0 0 0 1.5238 5.3933 2.1251 N 0 0 0 0 0 0 0.2220 4.8716 2.3641 C 0 0 0 0 0 0 -0.7320 4.6199 1.3469 C 0 0 0 0 0 0 -1.9889 4.0725 1.6696 C 0 0 0 0 0 0 -2.3048 3.7649 3.0059 C 0 0 0 0 0 0 -1.3583 4.0010 4.0201 C 0 0 0 0 0 0 -0.1003 4.5475 3.7019 C 0 0 0 0 0 0 1.0468 4.8119 4.9692 Cl 0 0 0 0 0 0 3.4849 0.9906 -2.0235 H 0 0 0 0 0 0 2.3417 -0.2349 -1.4798 H 0 0 0 0 0 0 2.0982 0.5727 -3.0274 H 0 0 0 0 0 0 0.5415 1.5295 -1.3192 H 0 0 0 0 0 0 1.6753 2.7432 -1.8527 H 0 0 0 0 0 0 0.6061 0.6396 0.9743 H 0 0 0 0 0 0 1.3497 1.0020 3.3157 H 0 0 0 0 0 0 3.1779 2.6010 3.8117 H 0 0 0 0 0 0 3.5780 3.4406 -0.4032 H 0 0 0 0 0 0 3.1200 8.0310 0.1029 H 0 0 0 0 0 0 7.5357 10.0436 -0.6901 H 0 0 0 0 0 0 8.5051 5.5502 1.6786 H 0 0 0 0 0 0 9.5476 6.9696 1.8274 H 0 0 0 0 0 0 8.3272 6.6361 3.0625 H 0 0 0 0 0 0 4.2513 9.1818 -1.7542 H 0 0 0 0 0 0 3.9976 10.2201 -0.3585 H 0 0 0 0 0 0 4.7164 11.3570 -2.1937 H 0 0 0 0 0 0 2.1550 5.2850 2.9059 H 0 0 0 0 0 0 -0.5210 4.8229 0.3084 H 0 0 0 0 0 0 -2.7090 3.8843 0.8861 H 0 0 0 0 0 0 -3.2690 3.3436 3.2519 H 0 0 0 0 0 0 -1.5940 3.7599 5.0461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854164 > 3.18002 > 4.79631e-05 > 1 > ZINC03854164-4409 $$$$ ZINC03854171 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1296 3.0442 0.7631 C 0 0 0 0 0 0 0.3306 3.1040 -0.5271 C 0 0 0 0 0 0 0.4289 2.0418 -1.4503 C 0 0 0 0 0 0 -0.2820 2.0855 -2.6639 C 0 0 0 0 0 0 -1.0818 3.2017 -2.9686 C 0 0 0 0 0 0 -1.1822 4.2656 -2.0531 C 0 0 0 0 0 0 -0.5039 4.2123 -0.8131 C 0 0 0 0 0 0 -0.6005 5.2632 0.1027 N 0 0 0 0 0 0 -1.6819 5.6919 0.6343 C 0 0 0 0 0 0 -3.0920 5.1157 0.6600 C 0 0 0 0 0 0 -4.1329 5.9083 0.9946 C 0 0 0 0 0 0 -3.9570 7.2938 1.4084 C 0 0 0 0 0 0 -5.0123 8.2115 1.6133 C 0 0 0 0 0 0 -4.6578 9.5302 1.9784 C 0 0 0 0 0 0 -3.3819 9.9444 2.1304 N 0 0 0 0 0 0 -2.3924 9.0558 1.9243 C 0 0 0 0 0 0 -2.6287 7.7171 1.5630 C 0 0 0 0 0 0 -1.5761 6.8480 1.3854 O 0 0 0 0 0 0 -0.9810 9.5715 2.1073 C 0 0 0 0 0 0 -6.4672 7.7904 1.4349 C 0 0 0 0 0 0 -7.4108 8.8131 1.6782 O 0 0 0 0 0 0 -3.4691 3.7821 0.1904 C 0 0 0 0 0 0 -4.4694 3.5582 -0.4940 O 0 0 0 0 0 0 -2.6932 2.8057 0.6918 N 0 0 0 0 0 0 -2.7039 1.4113 0.4146 C 0 0 0 0 0 0 -3.2840 0.8511 -0.7500 C 0 0 0 0 0 0 -3.2238 -0.5372 -0.9779 C 0 0 0 0 0 0 -2.5785 -1.3781 -0.0522 C 0 0 0 0 0 0 -1.9878 -0.8268 1.1003 C 0 0 0 0 0 0 -2.0453 0.5610 1.3317 C 0 0 0 0 0 0 -1.3027 1.2082 2.7530 Cl 0 0 0 0 0 0 1.9350 3.7782 0.7337 H 0 0 0 0 0 0 0.4989 3.2678 1.6229 H 0 0 0 0 0 0 1.5693 2.0588 0.9171 H 0 0 0 0 0 0 1.0550 1.1884 -1.2343 H 0 0 0 0 0 0 -0.2033 1.2684 -3.3662 H 0 0 0 0 0 0 -1.6169 3.2449 -3.9059 H 0 0 0 0 0 0 -1.7937 5.1200 -2.3050 H 0 0 0 0 0 0 -5.1412 5.5213 0.9668 H 0 0 0 0 0 0 -5.4085 10.2869 2.1513 H 0 0 0 0 0 0 -0.4021 9.4105 1.1980 H 0 0 0 0 0 0 -0.9728 10.6380 2.3342 H 0 0 0 0 0 0 -0.4923 9.0423 2.9249 H 0 0 0 0 0 0 -6.6078 7.4270 0.4157 H 0 0 0 0 0 0 -6.6815 6.9599 2.1090 H 0 0 0 0 0 0 -8.2815 8.4717 1.5320 H 0 0 0 0 0 0 -1.9694 3.0955 1.3325 H 0 0 0 0 0 0 -3.7656 1.4712 -1.4911 H 0 0 0 0 0 0 -3.6700 -0.9543 -1.8694 H 0 0 0 0 0 0 -2.5318 -2.4432 -0.2285 H 0 0 0 0 0 0 -1.4865 -1.4684 1.8098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03854171 > 0.618516 > 4.87572e-05 > 1 > ZINC03854171-4410 $$$$ ZINC03854172 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5642 0.7528 -2.3139 C 0 0 0 0 0 0 1.8769 0.7168 -0.9599 C 0 0 0 0 0 0 0.6637 0.0093 -0.8229 C 0 0 0 0 0 0 0.0122 -0.0542 0.4231 C 0 0 0 0 0 0 0.5744 0.5861 1.5425 C 0 0 0 0 0 0 1.7824 1.2961 1.4126 C 0 0 0 0 0 0 2.4339 1.3797 0.1640 C 0 0 0 0 0 0 3.6299 2.0954 0.0786 N 0 0 0 0 0 0 3.6078 3.2929 -0.3583 C 0 0 0 0 0 0 4.8236 4.1912 -0.4860 C 0 0 0 0 0 0 4.6940 5.4191 -1.0364 C 0 0 0 0 0 0 3.4236 5.9388 -1.5233 C 0 0 0 0 0 0 3.2612 7.1942 -2.1539 C 0 0 0 0 0 0 1.9594 7.5374 -2.5845 C 0 0 0 0 0 0 0.8858 6.7344 -2.4274 N 0 0 0 0 0 0 1.0627 5.5443 -1.8252 C 0 0 0 0 0 0 2.3117 5.1013 -1.3550 C 0 0 0 0 0 0 2.4101 3.8753 -0.7423 O 0 0 0 0 0 0 -0.1710 4.6802 -1.6699 C 0 0 0 0 0 0 4.4464 8.1324 -2.3588 C 0 0 0 0 0 0 4.1330 9.3444 -3.0134 O 0 0 0 0 0 0 6.1947 3.8124 -0.0809 C 0 0 0 0 0 0 7.1745 4.5398 -0.2602 O 0 0 0 0 0 0 6.3139 2.6171 0.5258 N 0 0 0 0 0 0 7.4601 1.9791 1.0746 C 0 0 0 0 0 0 8.7811 2.2331 0.6306 C 0 0 0 0 0 0 9.8692 1.5457 1.2026 C 0 0 0 0 0 0 9.6499 0.5929 2.2148 C 0 0 0 0 0 0 8.3389 0.3249 2.6511 C 0 0 0 0 0 0 7.2478 1.0101 2.0826 C 0 0 0 0 0 0 5.6509 0.6544 2.6422 Cl 0 0 0 0 0 0 2.4675 1.7428 -2.7595 H 0 0 0 0 0 0 3.6245 0.5211 -2.2103 H 0 0 0 0 0 0 2.1299 0.0264 -3.0007 H 0 0 0 0 0 0 0.2280 -0.4942 -1.6735 H 0 0 0 0 0 0 -0.9145 -0.6008 0.5216 H 0 0 0 0 0 0 0.0819 0.5314 2.5022 H 0 0 0 0 0 0 2.2095 1.7810 2.2784 H 0 0 0 0 0 0 5.5528 6.0650 -1.1395 H 0 0 0 0 0 0 1.7584 8.4790 -3.0734 H 0 0 0 0 0 0 -0.3935 4.5331 -0.6133 H 0 0 0 0 0 0 -1.0401 5.1364 -2.1447 H 0 0 0 0 0 0 -0.0055 3.7029 -2.1235 H 0 0 0 0 0 0 4.8824 8.3697 -1.3873 H 0 0 0 0 0 0 5.2108 7.6165 -2.9416 H 0 0 0 0 0 0 4.9204 9.8634 -3.0961 H 0 0 0 0 0 0 5.4356 2.1260 0.6773 H 0 0 0 0 0 0 8.9821 2.9460 -0.1550 H 0 0 0 0 0 0 10.8736 1.7495 0.8595 H 0 0 0 0 0 0 10.4850 0.0652 2.6529 H 0 0 0 0 0 0 8.1659 -0.4091 3.4242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03854172 > -7.01241 > 7.41747e-05 > 1 > ZINC03854172-4411 $$$$ ZINC03854193 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8977 7.8822 -2.8037 C 0 0 0 0 0 0 3.8295 6.7123 -2.4714 C 0 0 0 0 0 0 3.2263 5.7823 -1.4380 C 0 0 0 0 0 0 2.4632 4.6688 -1.8444 C 0 0 0 0 0 0 1.9205 3.7938 -0.8840 C 0 0 0 0 0 0 2.1588 4.0110 0.4924 C 0 0 0 0 0 0 2.8774 5.1551 0.8954 C 0 0 0 0 0 0 3.4176 6.0320 -0.0642 C 0 0 0 0 0 0 1.6625 3.1508 1.4716 N 0 0 0 0 0 0 1.9086 1.8984 1.5609 C 0 0 0 0 0 0 2.9293 1.0137 0.8536 C 0 0 0 0 0 0 2.7758 -0.3282 0.8705 C 0 0 0 0 0 0 1.7010 -0.9827 1.6039 C 0 0 0 0 0 0 1.3981 -2.3611 1.5260 C 0 0 0 0 0 0 0.2941 -2.8218 2.2789 C 0 0 0 0 0 0 -0.4715 -2.0186 3.0478 N 0 0 0 0 0 0 -0.1690 -0.7083 3.1026 C 0 0 0 0 0 0 0.9092 -0.1415 2.3993 C 0 0 0 0 0 0 1.1828 1.2027 2.5103 O 0 0 0 0 0 0 -1.0584 0.1478 3.9787 C 0 0 0 0 0 0 2.2259 -3.3009 0.6558 C 0 0 0 0 0 0 1.8057 -4.6494 0.6794 O 0 0 0 0 0 0 4.0144 1.4903 -0.0063 C 0 0 0 0 0 0 4.3222 0.9536 -1.0720 O 0 0 0 0 0 0 4.7281 2.4871 0.5454 N 0 0 0 0 0 0 5.7690 3.2847 -0.0069 C 0 0 0 0 0 0 6.1193 3.2926 -1.3801 C 0 0 0 0 0 0 7.1386 4.1433 -1.8501 C 0 0 0 0 0 0 7.8143 4.9974 -0.9591 C 0 0 0 0 0 0 7.4652 5.0028 0.4042 C 0 0 0 0 0 0 6.4461 4.1547 0.8782 C 0 0 0 0 0 0 6.0285 4.1981 2.5561 Cl 0 0 0 0 0 0 3.3466 8.5400 -3.5480 H 0 0 0 0 0 0 1.9475 7.5256 -3.2024 H 0 0 0 0 0 0 2.6838 8.4784 -1.9161 H 0 0 0 0 0 0 4.7843 7.0877 -2.1007 H 0 0 0 0 0 0 4.0561 6.1467 -3.3761 H 0 0 0 0 0 0 2.2933 4.4788 -2.8941 H 0 0 0 0 0 0 1.3381 2.9450 -1.2121 H 0 0 0 0 0 0 3.0347 5.3533 1.9459 H 0 0 0 0 0 0 3.9841 6.8929 0.2593 H 0 0 0 0 0 0 3.4661 -0.9609 0.3316 H 0 0 0 0 0 0 0.0014 -3.8612 2.2695 H 0 0 0 0 0 0 -1.4905 0.9600 3.3944 H 0 0 0 0 0 0 -1.8728 -0.4350 4.4099 H 0 0 0 0 0 0 -0.4771 0.5805 4.7925 H 0 0 0 0 0 0 2.1937 -2.9479 -0.3761 H 0 0 0 0 0 0 3.2665 -3.2611 0.9810 H 0 0 0 0 0 0 2.3619 -5.1567 0.1056 H 0 0 0 0 0 0 4.4379 2.7783 1.4677 H 0 0 0 0 0 0 5.6107 2.6685 -2.0985 H 0 0 0 0 0 0 7.3968 4.1415 -2.8994 H 0 0 0 0 0 0 8.5954 5.6504 -1.3211 H 0 0 0 0 0 0 7.9767 5.6615 1.0904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03854193 > 2.15633 > 6.5724e-05 > 1 > ZINC03854193-4412 $$$$ ZINC03854248 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9427 1.4956 0.4723 C 0 0 0 0 0 0 2.2826 2.8510 0.3260 C 0 0 0 0 0 0 2.9953 4.0252 0.6388 C 0 0 0 0 0 0 2.3801 5.2842 0.5007 C 0 0 0 0 0 0 1.0445 5.3863 0.0558 C 0 0 0 0 0 0 0.3376 4.2039 -0.2706 C 0 0 0 0 0 0 0.9537 2.9452 -0.1325 C 0 0 0 0 0 0 0.4998 6.6927 -0.0772 N 0 0 0 0 0 0 -0.7865 7.0756 -0.1343 C 0 0 0 0 0 0 -1.7490 6.3116 -0.0532 O 0 0 0 0 0 0 -1.0183 8.5820 -0.2913 C 0 0 0 0 0 0 -2.4507 8.9021 -0.1953 N 0 0 0 0 0 0 -3.0461 9.2153 0.9733 C 0 0 0 0 0 0 -2.4179 9.2736 2.0305 O 0 0 0 0 0 0 -4.4794 9.5025 0.8057 C 0 0 0 0 0 0 -5.3893 9.7692 1.7698 C 0 0 0 0 0 0 -5.2556 9.7143 3.2364 C 0 0 0 0 0 0 -4.6239 8.6361 3.8970 C 0 0 0 0 0 0 -4.5233 8.6162 5.3017 C 0 0 0 0 0 0 -5.0589 9.6724 6.0604 C 0 0 0 0 0 0 -5.6972 10.7488 5.4121 C 0 0 0 0 0 0 -5.7964 10.7653 4.0076 C 0 0 0 0 0 0 -6.3604 12.0469 6.3389 Cl 0 0 0 0 0 0 -4.9628 9.6516 7.4208 O 0 0 0 0 0 0 -4.8544 9.5111 -0.9144 S 0 0 0 0 0 0 -3.2217 9.0598 -1.2695 C 0 0 0 0 0 0 -2.8361 8.9279 -2.4308 O 0 0 0 0 0 0 3.4274 1.2105 -0.4617 H 0 0 0 0 0 0 3.6959 1.5113 1.2605 H 0 0 0 0 0 0 2.2079 0.7309 0.7258 H 0 0 0 0 0 0 4.0167 3.9656 0.9861 H 0 0 0 0 0 0 2.9455 6.1704 0.7482 H 0 0 0 0 0 0 -0.6773 4.2373 -0.6373 H 0 0 0 0 0 0 0.3981 2.0535 -0.3842 H 0 0 0 0 0 0 1.1714 7.4424 -0.0794 H 0 0 0 0 0 0 -0.4493 9.1158 0.4716 H 0 0 0 0 0 0 -0.6064 8.9015 -1.2501 H 0 0 0 0 0 0 -6.3942 9.9772 1.4323 H 0 0 0 0 0 0 -4.2084 7.8132 3.3328 H 0 0 0 0 0 0 -4.0332 7.7903 5.7962 H 0 0 0 0 0 0 -6.2875 11.5972 3.5251 H 0 0 0 0 0 0 -5.3534 10.4258 7.8018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03854248 > -27.8809 > 5.84589e-05 > 1 > ZINC03854248-4413 $$$$ ZINC03854352 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3241 1.6766 0.8054 C 0 0 0 0 0 0 -0.7729 1.2033 -0.4386 C 0 0 0 0 0 0 -0.8553 2.1048 -1.5127 C 0 0 0 0 0 0 -0.5228 3.4068 -1.4072 N 0 0 0 0 0 0 -0.0908 3.8609 -0.2062 C 0 0 0 0 0 0 0.0240 3.0329 0.9240 C 0 0 0 0 0 0 0.2748 5.3338 -0.1204 C 0 0 0 0 0 0 0.0717 5.9928 -1.3952 N 0 0 0 0 0 0 0.3457 7.2693 -1.6531 C 0 0 0 0 0 0 0.7695 8.0443 -0.7985 O 0 0 0 0 0 0 0.0327 7.7388 -3.0443 C 0 0 0 0 0 0 0.1163 6.8604 -4.1522 C 0 0 0 0 0 0 -0.1657 7.3249 -5.4533 C 0 0 0 0 0 0 -0.5244 8.6746 -5.6581 C 0 0 0 0 0 0 -0.5923 9.5446 -4.5634 C 0 0 0 0 0 0 -0.3133 9.0908 -3.2598 C 0 0 0 0 0 0 -0.9439 10.8819 -4.8073 N 0 0 0 0 0 0 -0.9868 11.5154 -4.0220 H 0 0 0 0 0 0 -1.2474 11.4086 -6.0214 C 0 0 0 0 0 0 -1.6389 13.0328 -6.0348 S 0 0 0 0 0 0 -1.1918 10.5406 -7.1014 N 0 0 0 0 0 0 -0.8310 9.2207 -7.0227 C 0 0 0 0 0 0 -0.7302 8.4656 -7.9954 O 0 0 0 0 0 0 -1.5939 11.0250 -8.4485 C 0 0 0 0 0 0 -3.1237 10.9666 -8.6311 C 0 0 1 0 0 0 -3.6230 11.6358 -7.9296 H 0 0 0 0 0 0 -3.5897 11.3069 -10.0485 C 0 0 0 0 0 0 -4.7997 10.4140 -10.2137 C 0 0 0 0 0 0 -4.3493 9.1621 -9.4734 C 0 0 0 0 0 0 -3.6089 9.6525 -8.3630 O 0 0 0 0 0 0 -0.2484 1.0115 1.6533 H 0 0 0 0 0 0 -1.0502 0.1680 -0.5706 H 0 0 0 0 0 0 -1.1964 1.7728 -2.4822 H 0 0 0 0 0 0 0.3725 3.4282 1.8673 H 0 0 0 0 0 0 -0.3368 5.8156 0.6438 H 0 0 0 0 0 0 1.3183 5.4301 0.1834 H 0 0 0 0 0 0 -0.3110 5.3842 -2.1073 H 0 0 0 0 0 0 0.4036 5.8268 -4.0178 H 0 0 0 0 0 0 -0.1035 6.6476 -6.2942 H 0 0 0 0 0 0 -0.3616 9.7688 -2.4185 H 0 0 0 0 0 0 -1.2318 12.0348 -8.6423 H 0 0 0 0 0 0 -1.1199 10.4492 -9.2450 H 0 0 0 0 0 0 -3.8165 12.3659 -10.1754 H 0 0 0 0 0 0 -2.8310 11.0329 -10.7830 H 0 0 0 0 0 0 -5.0574 10.2240 -11.2558 H 0 0 0 0 0 0 -5.6659 10.8531 -9.7168 H 0 0 0 0 0 0 -3.6877 8.5622 -10.1002 H 0 0 0 0 0 0 -5.1819 8.5339 -9.1560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03854352 > 25_R_30_24_27_26 > -61.6509 > 9.87513e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03854352-4414 $$$$ ZINC03854353 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5052 1.4371 -3.2931 C 0 0 0 0 0 0 -2.7960 1.8235 -2.8964 C 0 0 0 0 0 0 -3.0272 2.1088 -1.5406 C 0 0 0 0 0 0 -2.0665 2.0299 -0.5982 N 0 0 0 0 0 0 -0.8226 1.6564 -0.9834 C 0 0 0 0 0 0 -0.4980 1.3518 -2.3168 C 0 0 0 0 0 0 0.2373 1.5758 0.1032 C 0 0 0 0 0 0 -0.3198 1.9205 1.3961 N 0 0 0 0 0 0 0.3653 1.9880 2.5351 C 0 0 0 0 0 0 1.5616 1.7161 2.6087 O 0 0 0 0 0 0 -0.4293 2.3457 3.7576 C 0 0 0 0 0 0 -1.5608 3.1939 3.6758 C 0 0 0 0 0 0 -2.2845 3.5313 4.8381 C 0 0 0 0 0 0 -1.8755 3.0310 6.0927 C 0 0 0 0 0 0 -0.7482 2.2050 6.1736 C 0 0 0 0 0 0 -0.0194 1.8609 5.0189 C 0 0 0 0 0 0 -0.3666 1.7362 7.4413 N 0 0 0 0 0 0 0.4472 1.1419 7.5068 H 0 0 0 0 0 0 -0.9998 2.0131 8.6104 C 0 0 0 0 0 0 -0.3103 1.3449 9.9781 S 0 0 0 0 0 0 -2.1244 2.8219 8.5223 N 0 0 0 0 0 0 -2.6101 3.3563 7.3603 C 0 0 0 0 0 0 -3.6065 4.0846 7.3009 O 0 0 0 0 0 0 -2.9304 3.1106 9.7380 C 0 0 0 0 0 0 -4.1745 2.2023 9.8124 C 0 0 2 0 0 0 -4.8594 2.4222 8.9923 H 0 0 0 0 0 0 -4.9392 2.3075 11.1355 C 0 0 0 0 0 0 -5.3897 0.8819 11.3702 C 0 0 0 0 0 0 -4.2005 0.1004 10.8301 C 0 0 0 0 0 0 -3.7994 0.8328 9.6802 O 0 0 0 0 0 0 -1.2914 1.2100 -4.3275 H 0 0 0 0 0 0 -3.5973 1.9006 -3.6162 H 0 0 0 0 0 0 -4.0083 2.4087 -1.2029 H 0 0 0 0 0 0 0.5052 1.0571 -2.5894 H 0 0 0 0 0 0 0.6463 0.5650 0.1370 H 0 0 0 0 0 0 1.0561 2.2548 -0.1394 H 0 0 0 0 0 0 -1.3125 2.1142 1.3686 H 0 0 0 0 0 0 -1.8803 3.5988 2.7256 H 0 0 0 0 0 0 -3.1499 4.1761 4.7674 H 0 0 0 0 0 0 0.8544 1.2270 5.0879 H 0 0 0 0 0 0 -2.3614 3.0337 10.6625 H 0 0 0 0 0 0 -3.2509 4.1543 9.7440 H 0 0 0 0 0 0 -4.2760 2.6160 11.9447 H 0 0 0 0 0 0 -5.7667 3.0161 11.0896 H 0 0 0 0 0 0 -6.2811 0.6630 10.7809 H 0 0 0 0 0 0 -5.6036 0.6636 12.4167 H 0 0 0 0 0 0 -4.4463 -0.9328 10.5838 H 0 0 0 0 0 0 -3.3817 0.0956 11.5515 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03854353 > 25_S_30_24_27_26 > -61.5116 > 8.76488e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03854353-4415 $$$$ ZINC03854366 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.5344 6.0578 -4.0245 C 0 0 0 0 0 0 11.0111 6.0232 -2.5882 C 0 0 0 0 0 0 9.7900 5.3048 -2.5747 O 0 0 0 0 0 0 9.2189 5.2153 -1.2807 C 0 0 0 0 0 0 7.9169 4.4140 -1.3806 C 0 0 0 0 0 0 7.2043 4.2693 -0.0193 C 0 0 0 0 0 0 5.9453 3.4800 -0.1224 N 0 0 0 0 0 0 4.8113 4.1982 -0.3985 C 0 0 0 0 0 0 4.7939 5.4212 -0.5675 O 0 0 0 0 0 0 3.5210 3.4376 -0.4963 C 0 0 0 0 0 0 2.2922 4.0762 -0.7689 C 0 0 0 0 0 0 1.1072 3.3164 -0.8528 C 0 0 0 0 0 0 1.1397 1.9142 -0.6548 C 0 0 0 0 0 0 2.3757 1.2820 -0.3964 C 0 0 0 0 0 0 3.5535 2.0497 -0.3164 C 0 0 0 0 0 0 4.7964 1.4494 -0.0577 N 0 0 0 0 0 0 4.8277 0.4464 0.0585 H 0 0 0 0 0 0 5.9830 2.1021 0.0416 C 0 0 0 0 0 0 7.3177 1.1461 0.3455 S 0 0 0 0 0 0 -0.1070 1.0839 -0.7575 C 0 0 0 0 0 0 -0.0602 -0.0996 -1.0854 O 0 0 0 0 0 0 -1.2396 1.6896 -0.4089 N 0 0 0 0 0 0 -2.5532 1.0770 -0.4143 C 0 0 0 0 0 0 -3.6216 2.0813 -0.0140 C 0 0 0 0 0 0 -4.9719 1.6954 0.0489 C 0 0 0 0 0 0 -5.9306 2.6522 0.4231 C 0 0 0 0 0 0 -5.5001 3.9560 0.7195 C 0 0 0 0 0 0 -4.1295 4.2499 0.6295 C 0 0 0 0 0 0 -3.2037 3.3381 0.2710 N 0 0 0 0 0 0 11.7042 5.0490 -4.4010 H 0 0 0 0 0 0 10.8201 6.5465 -4.6872 H 0 0 0 0 0 0 12.4766 6.6024 -4.0847 H 0 0 0 0 0 0 10.8571 7.0394 -2.2218 H 0 0 0 0 0 0 11.7414 5.5416 -1.9360 H 0 0 0 0 0 0 9.0179 6.2139 -0.8893 H 0 0 0 0 0 0 9.9116 4.7223 -0.5966 H 0 0 0 0 0 0 8.1417 3.4301 -1.7940 H 0 0 0 0 0 0 7.2553 4.9046 -2.0957 H 0 0 0 0 0 0 7.0110 5.2655 0.3838 H 0 0 0 0 0 0 7.8916 3.8540 0.7178 H 0 0 0 0 0 0 2.2589 5.1467 -0.9195 H 0 0 0 0 0 0 0.1782 3.8215 -1.0784 H 0 0 0 0 0 0 2.4074 0.2091 -0.2630 H 0 0 0 0 0 0 -1.2475 2.6556 -0.1079 H 0 0 0 0 0 0 -2.7760 0.6891 -1.4095 H 0 0 0 0 0 0 -2.5689 0.2346 0.2788 H 0 0 0 0 0 0 -5.2706 0.6838 -0.1854 H 0 0 0 0 0 0 -6.9772 2.3908 0.4819 H 0 0 0 0 0 0 -6.2056 4.7198 1.0110 H 0 0 0 0 0 0 -3.7660 5.2427 0.8507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC03854366 > -58.0173 > 8.00754e-05 > 1 > ZINC03854366-4416 $$$$ ZINC03854455 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2933 0.1607 4.6689 C 0 0 0 0 0 0 0.4296 0.9016 3.6468 C 0 0 0 0 0 0 1.2331 1.1975 2.5143 O 0 0 0 0 0 0 0.6225 1.7965 1.4308 C 0 0 0 0 0 0 -0.7156 2.2609 1.4150 C 0 0 0 0 0 0 -1.2661 2.8410 0.2505 C 0 0 0 0 0 0 -0.4565 2.9935 -0.8939 C 0 0 0 0 0 0 0.8778 2.5463 -0.8858 C 0 0 0 0 0 0 1.4067 1.9506 0.2723 C 0 0 0 0 0 0 2.6935 1.5099 0.2984 O 0 0 0 0 0 0 -2.6444 3.3618 0.2257 C 0 0 0 0 0 0 -3.8374 2.7555 0.4886 C 0 0 0 0 0 0 -3.9757 1.3183 0.7550 C 0 0 0 0 0 0 -3.0315 0.4375 0.7806 N 0 0 0 0 0 0 -5.2921 0.9172 0.9872 N 0 0 0 0 0 0 -6.3766 1.7826 0.9637 C 0 0 0 0 0 0 -6.3000 3.0522 0.7245 N 0 0 0 0 0 0 -5.0486 3.6239 0.4661 C 0 0 0 0 0 0 -4.9871 4.8311 0.2313 O 0 0 0 0 0 0 -7.8532 0.8254 1.3176 S 0 0 0 0 0 0 -6.8130 -0.6083 1.4469 C 0 0 0 0 0 0 -5.5652 -0.3678 1.2502 N 0 0 0 0 0 0 -7.2797 -1.9816 1.7459 C 0 0 0 0 0 0 -6.3758 -3.0687 1.6948 C 0 0 0 0 0 0 -6.8369 -4.3684 1.9835 C 0 0 0 0 0 0 -8.1882 -4.5810 2.3211 C 0 0 0 0 0 0 -9.0850 -3.4953 2.3718 C 0 0 0 0 0 0 -8.6353 -2.1911 2.0847 C 0 0 0 0 0 0 1.6812 -0.7684 4.2508 H 0 0 0 0 0 0 2.1423 0.7707 4.9777 H 0 0 0 0 0 0 0.7166 -0.0875 5.5599 H 0 0 0 0 0 0 0.0443 1.8211 4.0901 H 0 0 0 0 0 0 -0.4190 0.2774 3.3609 H 0 0 0 0 0 0 -1.3508 2.1672 2.2812 H 0 0 0 0 0 0 -0.8587 3.4506 -1.7860 H 0 0 0 0 0 0 1.4946 2.6579 -1.7651 H 0 0 0 0 0 0 2.8499 1.1361 1.1552 H 0 0 0 0 0 0 -2.6488 4.4237 0.0266 H 0 0 0 0 0 0 -3.4383 -0.4678 0.9756 H 0 0 0 0 0 0 -5.3363 -2.9269 1.4361 H 0 0 0 0 0 0 -6.1528 -5.2042 1.9454 H 0 0 0 0 0 0 -8.5377 -5.5798 2.5418 H 0 0 0 0 0 0 -10.1203 -3.6643 2.6319 H 0 0 0 0 0 0 -9.3406 -1.3745 2.1320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03854455 > 34.0836 > 5.21432e-05 > 1 > ZINC03854455-4417 $$$$ ZINC03854493 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.9781 5.5672 9.8869 C 0 0 0 0 0 0 5.9180 4.1291 9.3612 C 0 0 0 0 0 0 5.8471 4.0812 7.8473 C 0 0 0 0 0 0 7.0296 4.0382 7.0826 C 0 0 0 0 0 0 6.9634 3.9958 5.6766 C 0 0 0 0 0 0 5.7123 3.9923 5.0157 C 0 0 0 0 0 0 4.5300 4.0419 5.7908 C 0 0 0 0 0 0 4.5975 4.0849 7.1965 C 0 0 0 0 0 0 5.6659 3.9744 3.5910 N 0 0 0 0 0 0 4.7476 3.4289 2.7708 C 0 0 0 0 0 0 3.7479 2.8088 3.1305 O 0 0 0 0 0 0 5.2000 3.6989 1.4117 C 0 0 0 0 0 0 4.6423 3.3505 0.2292 C 0 0 0 0 0 0 3.3508 2.6947 -0.0415 C 0 0 0 0 0 0 3.3021 1.6764 -1.0171 C 0 0 0 0 0 0 2.0893 1.0062 -1.3188 C 0 0 0 0 0 0 0.9173 1.3791 -0.6245 C 0 0 0 0 0 0 0.9555 2.3997 0.3465 C 0 0 0 0 0 0 2.1652 3.0554 0.6329 C 0 0 0 0 0 0 -0.4877 2.8544 1.1817 Cl 0 0 0 0 0 0 -0.2688 0.7551 -0.8905 O 0 0 0 0 0 0 1.9782 0.0014 -2.2588 O 0 0 0 0 0 0 3.1426 -0.4108 -2.9570 C 0 0 0 0 0 0 2.7517 -1.5341 -3.9185 C 0 0 0 0 0 0 6.4545 4.4095 1.5284 C 0 0 0 0 0 0 7.1882 4.8313 0.6383 O 0 0 0 0 0 0 6.6793 4.5428 2.8278 N 0 0 0 0 0 0 6.0277 5.5825 10.9758 H 0 0 0 0 0 0 6.8560 6.0893 9.5056 H 0 0 0 0 0 0 5.0959 6.1328 9.5855 H 0 0 0 0 0 0 5.0506 3.6162 9.7791 H 0 0 0 0 0 0 6.7927 3.5719 9.6994 H 0 0 0 0 0 0 7.9922 4.0352 7.5737 H 0 0 0 0 0 0 7.8865 3.9482 5.1187 H 0 0 0 0 0 0 3.5581 4.0515 5.3184 H 0 0 0 0 0 0 3.6837 4.1221 7.7722 H 0 0 0 0 0 0 5.1790 3.6485 -0.6616 H 0 0 0 0 0 0 4.2185 1.4169 -1.5239 H 0 0 0 0 0 0 2.1709 3.8398 1.3746 H 0 0 0 0 0 0 -0.9582 1.0941 -0.3389 H 0 0 0 0 0 0 3.5649 0.4230 -3.5200 H 0 0 0 0 0 0 3.8983 -0.7729 -2.2582 H 0 0 0 0 0 0 2.3333 -2.3819 -3.3757 H 0 0 0 0 0 0 2.0015 -1.1917 -4.6316 H 0 0 0 0 0 0 3.6156 -1.8873 -4.4813 H 0 0 0 0 0 0 7.4126 5.0191 3.3271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC03854493 > 14.6782 > 0.000113013 > 1 > ZINC03854493-4418 $$$$ ZINC03854496 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.1960 1.0477 0.7417 C 0 0 0 0 0 0 -6.1720 1.8763 -0.0357 C 0 0 0 0 0 0 -4.8728 1.4221 0.3150 O 0 0 0 0 0 0 -3.7861 2.0310 -0.2806 C 0 0 0 0 0 0 -3.8712 3.0928 -1.2133 C 0 0 0 0 0 0 -2.7001 3.6409 -1.7685 C 0 0 0 0 0 0 -1.4387 3.1412 -1.3986 C 0 0 0 0 0 0 -1.3323 2.0950 -0.4584 C 0 0 0 0 0 0 -2.5149 1.5429 0.0831 C 0 0 0 0 0 0 -2.4653 0.5190 0.9801 O 0 0 0 0 0 0 -0.0177 1.5557 -0.0739 C 0 0 0 0 0 0 1.1073 2.2225 0.2720 C 0 0 0 0 0 0 1.3581 3.6262 0.5184 C 0 0 0 0 0 0 0.4693 4.6148 0.7156 C 0 0 0 0 0 0 2.7101 3.7603 0.6593 N 0 0 0 0 0 0 3.0709 4.4316 1.3217 H 0 0 0 0 0 0 3.3040 2.5035 0.6487 N 0 0 0 0 0 0 2.3809 1.5337 0.4357 C 0 0 0 0 0 0 2.5957 0.3232 0.3627 O 0 0 0 0 0 0 4.7083 2.3678 0.8566 C 0 0 0 0 0 0 5.2559 1.2369 1.5078 C 0 0 0 0 0 0 6.6443 1.1382 1.7236 C 0 0 0 0 0 0 7.5007 2.1697 1.2954 C 0 0 0 0 0 0 6.9668 3.3013 0.6510 C 0 0 0 0 0 0 5.5783 3.4012 0.4354 C 0 0 0 0 0 0 -2.8244 5.0653 -3.0228 Br 0 0 0 0 0 0 -7.1073 -0.0114 0.4988 H 0 0 0 0 0 0 -7.0537 1.1587 1.8169 H 0 0 0 0 0 0 -8.2127 1.3614 0.5045 H 0 0 0 0 0 0 -6.2879 2.9319 0.2152 H 0 0 0 0 0 0 -6.3417 1.7578 -1.1071 H 0 0 0 0 0 0 -4.8191 3.5033 -1.5234 H 0 0 0 0 0 0 -0.5482 3.5654 -1.8392 H 0 0 0 0 0 0 -3.3511 0.2872 1.2242 H 0 0 0 0 0 0 0.0589 0.4825 -0.1890 H 0 0 0 0 0 0 -0.5955 4.4461 0.6829 H 0 0 0 0 0 0 0.7927 5.6204 0.9416 H 0 0 0 0 0 0 4.6180 0.4352 1.8515 H 0 0 0 0 0 0 7.0505 0.2678 2.2182 H 0 0 0 0 0 0 8.5660 2.0911 1.4591 H 0 0 0 0 0 0 7.6233 4.0918 0.3173 H 0 0 0 0 0 0 5.1894 4.2713 -0.0728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03854496 > 38.1424 > 5.00002e-05 > 1 > ZINC03854496-4419 $$$$ ZINC03854516 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.3193 12.3773 1.5039 C 0 0 0 0 0 0 -5.9915 11.4712 0.6494 O 0 0 0 0 0 0 -5.3179 10.3411 0.2277 C 0 0 0 0 0 0 -3.9131 10.1970 0.3397 C 0 0 0 0 0 0 -3.2549 9.0408 -0.1220 C 0 0 0 0 0 0 -4.0238 8.0075 -0.6917 C 0 0 0 0 0 0 -5.4246 8.1145 -0.8078 C 0 0 0 0 0 0 -6.0722 9.2987 -0.3621 C 0 0 0 0 0 0 -6.1474 6.9850 -1.4202 N 0 3 0 0 0 0 -5.8599 6.6992 -2.5838 O 0 0 0 0 0 0 -6.8774 6.2912 -0.7142 O 0 5 0 0 0 0 -1.7841 8.9828 -0.0235 C 0 0 0 0 0 0 -0.9588 7.9587 0.3013 C 0 0 0 0 0 0 0.4844 7.9858 0.2732 C 0 0 0 0 0 0 1.2775 9.0319 -0.0164 C 0 0 0 0 0 0 0.9152 6.7411 0.6278 N 0 0 0 0 0 0 1.7510 6.6403 1.1809 H 0 0 0 0 0 0 -0.1787 5.9436 0.9384 N 0 0 0 0 0 0 -1.3391 6.6310 0.7863 C 0 0 0 0 0 0 -2.4535 6.2008 1.0734 O 0 0 0 0 0 0 0.0005 4.5863 1.3437 C 0 0 0 0 0 0 1.1743 4.2080 2.0388 C 0 0 0 0 0 0 1.3762 2.8689 2.4275 C 0 0 0 0 0 0 0.4118 1.8915 2.1218 C 0 0 0 0 0 0 -0.7556 2.2530 1.4260 C 0 0 0 0 0 0 -0.9592 3.5912 1.0363 C 0 0 0 0 0 0 0.6925 0.0845 2.6459 Br 0 0 0 0 0 0 -4.5289 12.9082 0.9730 H 0 0 0 0 0 0 -6.0311 13.1189 1.8651 H 0 0 0 0 0 0 -4.8997 11.8694 2.3732 H 0 0 0 0 0 0 -3.3161 10.9844 0.7676 H 0 0 0 0 0 0 -3.5513 7.1134 -1.0661 H 0 0 0 0 0 0 -1.3175 9.8980 -0.3494 H 0 0 0 0 0 0 2.3533 8.9407 -0.0017 H 0 0 0 0 0 0 0.8735 9.9981 -0.2809 H 0 0 0 0 0 0 1.9251 4.9388 2.2948 H 0 0 0 0 0 0 2.2703 2.5876 2.9634 H 0 0 0 0 0 0 -1.4976 1.5046 1.1897 H 0 0 0 0 0 0 -1.8619 3.8421 0.4967 H 0 0 0 0 0 0 -7.4242 9.4646 -0.5111 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M CHG 3 9 1 11 -1 40 -1 M END > ZINC03854516 > 86.2679 > 0.000134829 > 1 > ZINC03854516-4420 $$$$ ZINC03854636 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8462 2.3443 4.8461 C 0 0 0 0 0 0 -3.1508 3.4464 4.0455 C 0 0 0 0 0 0 -2.1852 2.8395 3.2013 O 0 0 0 0 0 0 -1.4318 3.6425 2.3689 C 0 0 0 0 0 0 -1.5527 5.0543 2.3176 C 0 0 0 0 0 0 -0.7577 5.8246 1.4453 C 0 0 0 0 0 0 0.1779 5.1691 0.6207 C 0 0 0 0 0 0 0.3076 3.7695 0.6595 C 0 0 0 0 0 0 -0.4956 2.9948 1.5314 C 0 0 0 0 0 0 -0.4198 1.6200 1.6207 O 0 0 0 0 0 0 0.4786 0.9343 0.7625 C 0 0 0 0 0 0 0.3683 -0.5103 1.0130 C 0 0 0 0 0 0 0.2640 -1.7069 1.2331 C 0 0 0 0 0 0 -0.9332 7.2876 1.4406 C 0 0 0 0 0 0 -0.9558 8.1567 0.4034 C 0 0 0 0 0 0 -1.0695 9.5897 0.5652 C 0 0 0 0 0 0 -1.1296 10.2487 1.5998 O 0 0 0 0 0 0 -1.0874 10.0963 -0.6596 N 0 0 0 0 0 0 -0.9908 9.1071 -1.6316 N 0 0 0 0 0 0 -0.9267 7.9027 -1.0321 C 0 0 0 0 0 0 -0.8799 6.8224 -1.6183 O 0 0 0 0 0 0 -1.0102 9.4264 -3.0210 C 0 0 0 0 0 0 -0.3057 8.6433 -3.9669 C 0 0 0 0 0 0 -0.3194 8.9884 -5.3327 C 0 0 0 0 0 0 -1.0320 10.1200 -5.7675 C 0 0 0 0 0 0 -1.7318 10.9080 -4.8361 C 0 0 0 0 0 0 -1.7200 10.5662 -3.4693 C 0 0 0 0 0 0 -1.0437 10.4518 -7.0788 F 0 0 0 0 0 0 -4.3381 1.6334 4.1819 H 0 0 0 0 0 0 -3.1276 1.7924 5.4524 H 0 0 0 0 0 0 -4.6008 2.7607 5.5130 H 0 0 0 0 0 0 -2.6718 4.1493 4.7288 H 0 0 0 0 0 0 -3.8882 3.9896 3.4524 H 0 0 0 0 0 0 -2.2617 5.5722 2.9437 H 0 0 0 0 0 0 0.8107 5.7339 -0.0472 H 0 0 0 0 0 0 1.0350 3.3141 0.0065 H 0 0 0 0 0 0 1.5106 1.2326 0.9521 H 0 0 0 0 0 0 0.2391 1.1155 -0.2863 H 0 0 0 0 0 0 0.1624 -2.7491 1.4349 H 0 0 0 0 0 0 -0.9863 7.7219 2.4297 H 0 0 0 0 0 0 -1.1042 11.0513 -0.9775 H 0 0 0 0 0 0 0.2540 7.7719 -3.6584 H 0 0 0 0 0 0 0.2171 8.3855 -6.0505 H 0 0 0 0 0 0 -2.2804 11.7735 -5.1775 H 0 0 0 0 0 0 -2.2785 11.1806 -2.7791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 3 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03854636 > 18.2293 > 8.2222e-05 > 1 > ZINC03854636-4421 $$$$ ZINC03854670 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.0434 7.1665 -0.5686 C 0 0 0 0 0 0 3.2804 5.8590 -0.5112 C 0 0 0 0 0 0 2.0677 5.7798 0.2049 C 0 0 0 0 0 0 1.3553 4.5659 0.2638 C 0 0 0 0 0 0 1.8643 3.4269 -0.3983 C 0 0 0 0 0 0 3.0809 3.4989 -1.1160 C 0 0 0 0 0 0 3.7851 4.7177 -1.1686 C 0 0 0 0 0 0 1.1103 2.1538 -0.3320 C 0 0 0 0 0 0 1.5582 1.0946 -0.9080 N 0 0 0 0 0 0 0.7693 0.0229 -0.7631 N 0 0 0 0 0 0 1.1201 -1.1872 -1.3590 C 0 0 0 0 0 0 2.2064 -1.2848 -2.0549 N 0 0 0 0 0 0 0.1595 -2.2642 -1.1195 C 0 0 0 0 0 0 0.4149 -3.4742 -1.6898 C 0 0 0 0 0 0 -0.4002 -4.6998 -1.7152 C 0 0 0 0 0 0 -1.6826 -4.7114 -2.3050 C 0 0 0 0 0 0 -2.4307 -5.9020 -2.3513 C 0 0 0 0 0 0 -1.8908 -7.0861 -1.8200 C 0 0 0 0 0 0 -0.6066 -7.1026 -1.2428 C 0 0 0 0 0 0 0.1389 -5.8981 -1.2015 C 0 0 0 0 0 0 -0.1644 -8.3161 -0.7559 O 0 0 0 0 0 0 1.1198 -8.3605 -0.1515 C 0 0 0 0 0 0 -2.6000 -8.2465 -1.8583 O 0 0 0 0 0 0 -1.0375 -2.0183 -0.2626 C 0 0 0 0 0 0 -1.8303 -2.9033 0.0516 O 0 0 0 0 0 0 -1.2569 -0.7238 0.2274 N 0 0 0 0 0 0 -0.3894 0.2046 -0.0215 C 0 0 0 0 0 0 -0.4391 1.9194 0.5059 S 0 0 0 0 0 0 4.7485 7.2276 0.2607 H 0 0 0 0 0 0 4.6021 7.2516 -1.5012 H 0 0 0 0 0 0 3.3649 8.0178 -0.5061 H 0 0 0 0 0 0 1.6787 6.6508 0.7130 H 0 0 0 0 0 0 0.4294 4.5328 0.8188 H 0 0 0 0 0 0 3.4862 2.6381 -1.6279 H 0 0 0 0 0 0 4.7154 4.7718 -1.7161 H 0 0 0 0 0 0 2.6701 -0.3850 -2.0535 H 0 0 0 0 0 0 1.3087 -3.5735 -2.2901 H 0 0 0 0 0 0 -2.0987 -3.8044 -2.7185 H 0 0 0 0 0 0 -3.4156 -5.9084 -2.7942 H 0 0 0 0 0 0 1.1287 -5.8669 -0.7736 H 0 0 0 0 0 0 1.9034 -8.0892 -0.8603 H 0 0 0 0 0 0 1.1746 -7.7030 0.7173 H 0 0 0 0 0 0 1.3224 -9.3753 0.1905 H 0 0 0 0 0 0 -2.0758 -8.9234 -1.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 M END > ZINC03854670 > 32.115 > 9.70506e-05 > 1 > ZINC03854670-4422 $$$$ ZINC03854683 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.4464 3.5635 2.3904 C 0 0 0 0 0 0 -3.9822 3.7270 2.7960 C 0 0 0 0 0 0 -2.8572 3.4877 2.0976 C 0 0 0 0 0 0 -1.7393 3.9155 2.9234 C 0 0 0 0 0 0 -0.3953 3.8113 2.7874 C 0 0 0 0 0 0 0.3792 3.0650 1.7888 C 0 0 0 0 0 0 0.1177 1.7030 1.5306 C 0 0 0 0 0 0 0.8784 0.9957 0.5797 C 0 0 0 0 0 0 1.9248 1.6422 -0.1230 C 0 0 0 0 0 0 2.1938 2.9967 0.1546 C 0 0 0 0 0 0 1.4321 3.7029 1.1050 C 0 0 0 0 0 0 2.7157 1.0324 -1.0706 O 0 0 0 0 0 0 2.4266 -0.3208 -1.4211 C 0 0 0 0 0 0 3.3817 -0.7810 -2.5252 C 0 0 0 0 0 0 3.2982 -1.9297 -2.9541 O 0 0 0 0 0 0 4.2627 0.1375 -2.9515 N 0 0 0 0 0 0 5.2815 0.0708 -3.9413 C 0 0 0 0 0 0 5.5591 -1.0809 -4.7187 C 0 0 0 0 0 0 6.5888 -1.0596 -5.6797 C 0 0 0 0 0 0 7.3506 0.1072 -5.8755 C 0 0 0 0 0 0 7.0808 1.2551 -5.1074 C 0 0 0 0 0 0 6.0525 1.2388 -4.1454 C 0 0 0 0 0 0 5.7467 2.6666 -3.2179 Cl 0 0 0 0 0 0 -2.3175 4.4982 4.1197 C 0 0 0 0 0 0 -1.7332 5.0239 5.0682 O 0 0 0 0 0 0 -3.6490 4.3209 4.0148 N 0 0 0 0 0 0 -4.6254 4.7141 5.0298 C 0 0 0 0 0 0 -2.7998 3.0332 0.6835 C 0 0 0 0 0 0 -1.9179 3.3608 -0.1087 O 0 0 0 0 0 0 -3.8467 2.2661 0.3369 O 0 0 0 0 0 0 -3.9418 1.7827 -0.9917 C 0 0 0 0 0 0 -5.6976 2.5047 2.3219 H 0 0 0 0 0 0 -6.1509 4.0262 3.0790 H 0 0 0 0 0 0 -5.6164 4.0139 1.4120 H 0 0 0 0 0 0 0.2139 4.2187 3.5838 H 0 0 0 0 0 0 -0.6741 1.1949 2.0609 H 0 0 0 0 0 0 0.6366 -0.0419 0.4105 H 0 0 0 0 0 0 2.9909 3.5021 -0.3706 H 0 0 0 0 0 0 1.6521 4.7427 1.2981 H 0 0 0 0 0 0 2.5500 -0.9769 -0.5583 H 0 0 0 0 0 0 1.4032 -0.4153 -1.7873 H 0 0 0 0 0 0 4.1755 1.0268 -2.4752 H 0 0 0 0 0 0 4.9990 -1.9955 -4.6004 H 0 0 0 0 0 0 6.7922 -1.9436 -6.2672 H 0 0 0 0 0 0 8.1401 0.1219 -6.6131 H 0 0 0 0 0 0 7.6630 2.1528 -5.2544 H 0 0 0 0 0 0 -4.1449 5.0309 5.9569 H 0 0 0 0 0 0 -5.2308 5.5466 4.6713 H 0 0 0 0 0 0 -5.2826 3.8794 5.2738 H 0 0 0 0 0 0 -3.9973 2.6086 -1.7021 H 0 0 0 0 0 0 -4.8397 1.1754 -1.1035 H 0 0 0 0 0 0 -3.0781 1.1655 -1.2430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03854683 > 31.7498 > 4.77251e-05 > 1 > ZINC03854683-4423 $$$$ ZINC03854725 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -17.4976 -3.5784 6.7875 C 0 0 0 0 0 0 -16.0246 -3.4343 6.4304 C 0 0 0 0 0 0 -15.2124 -4.2194 6.9113 O 0 0 0 0 0 0 -15.7246 -2.4371 5.5803 N 0 0 0 0 0 0 -14.4613 -2.0417 5.0606 C 0 0 0 0 0 0 -14.4642 -1.1934 3.9339 C 0 0 0 0 0 0 -13.2562 -0.7433 3.3684 C 0 0 0 0 0 0 -12.0163 -1.1256 3.9323 C 0 0 0 0 0 0 -12.0130 -1.9727 5.0593 C 0 0 0 0 0 0 -13.2209 -2.4227 5.6249 C 0 0 0 0 0 0 -10.7536 -0.7287 3.4152 N 0 0 0 0 0 0 -10.4396 0.2503 2.5485 C 0 0 0 0 0 0 -11.2537 1.0134 2.0346 O 0 0 0 0 0 0 -8.9590 0.4076 2.2032 C 0 0 0 0 0 0 -7.8238 -0.6388 3.1819 S 0 0 0 0 0 0 -6.3027 -0.1296 2.4698 C 0 0 0 0 0 0 -5.1491 -0.6342 2.9288 N 0 0 0 0 0 0 -5.0879 -1.3042 3.6765 H 0 0 0 0 0 0 -4.1288 -0.0610 2.1897 C 0 0 0 0 0 0 -2.7282 -0.1770 2.1897 C 0 0 0 0 0 0 -1.9679 0.5757 1.2731 C 0 0 0 0 0 0 -2.6345 1.4396 0.3643 C 0 0 0 0 0 0 -4.0420 1.5490 0.3723 C 0 0 0 0 0 0 -4.8111 0.8007 1.2847 C 0 0 0 0 0 0 -6.1807 0.7453 1.4742 N 0 0 0 0 0 0 -0.6030 0.4131 1.3289 O 0 0 0 0 0 0 0.1992 1.1548 0.4215 C 0 0 0 0 0 0 -18.0876 -3.8007 5.8985 H 0 0 0 0 0 0 -17.6368 -4.3932 7.4989 H 0 0 0 0 0 0 -17.8739 -2.6628 7.2436 H 0 0 0 0 0 0 -16.5151 -1.9208 5.2305 H 0 0 0 0 0 0 -15.3943 -0.8824 3.4818 H 0 0 0 0 0 0 -13.3089 -0.1095 2.4963 H 0 0 0 0 0 0 -11.0818 -2.2828 5.5104 H 0 0 0 0 0 0 -13.1679 -3.0555 6.4978 H 0 0 0 0 0 0 -9.9473 -1.2176 3.7766 H 0 0 0 0 0 0 -8.6857 1.4545 2.3401 H 0 0 0 0 0 0 -8.8316 0.1819 1.1440 H 0 0 0 0 0 0 -2.2246 -0.8341 2.8813 H 0 0 0 0 0 0 -2.0861 2.0322 -0.3526 H 0 0 0 0 0 0 -4.5450 2.2063 -0.3195 H 0 0 0 0 0 0 -0.0322 0.9014 -0.6139 H 0 0 0 0 0 0 1.2490 0.9165 0.5919 H 0 0 0 0 0 0 0.0773 2.2289 0.5680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03854725 > -46.0874 > 0.000108467 > 1 > ZINC03854725-4424 $$$$ ZINC03854725 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -15.8500 -0.2180 7.3370 C 0 0 0 0 0 0 -14.6999 -0.9950 6.7115 C 0 0 0 0 0 0 -14.0493 -1.7731 7.4039 O 0 0 0 0 0 0 -14.4581 -0.7496 5.4123 N 0 0 0 0 0 0 -13.4650 -1.3313 4.5791 C 0 0 0 0 0 0 -13.0110 -0.5846 3.4723 C 0 0 0 0 0 0 -12.0340 -1.1114 2.6055 C 0 0 0 0 0 0 -11.5000 -2.4018 2.8323 C 0 0 0 0 0 0 -11.9825 -3.1641 3.9152 C 0 0 0 0 0 0 -12.9543 -2.6343 4.7839 C 0 0 0 0 0 0 -10.5238 -2.9972 1.9911 N 0 0 0 0 0 0 -9.5727 -2.3858 1.2684 C 0 0 0 0 0 0 -9.3641 -1.1703 1.2673 O 0 0 0 0 0 0 -8.6217 -3.2799 0.4771 C 0 0 0 0 0 0 -7.0745 -3.6292 1.3734 S 0 0 0 0 0 0 -6.2148 -2.1075 1.6260 C 0 0 0 0 0 0 -4.8836 -2.0085 1.8788 N 0 0 0 0 0 0 -4.2687 -2.8101 1.9403 H 0 0 0 0 0 0 -4.5402 -0.6653 2.0362 C 0 0 0 0 0 0 -3.3240 -0.0452 2.3024 C 0 0 0 0 0 0 -3.3193 1.3620 2.4083 C 0 0 0 0 0 0 -4.5229 2.0974 2.2459 C 0 0 0 0 0 0 -5.7539 1.4598 1.9752 C 0 0 0 0 0 0 -5.7291 0.0735 1.8745 C 0 0 0 0 0 0 -2.0965 1.9335 2.6724 O 0 0 0 0 0 0 -2.0149 3.3471 2.8013 C 0 0 0 0 0 0 -16.7808 -0.4119 6.8040 H 0 0 0 0 0 0 -15.9878 -0.5174 8.3766 H 0 0 0 0 0 0 -15.6464 0.8524 7.3176 H 0 0 0 0 0 0 -15.0152 -0.0199 4.9975 H 0 0 0 0 0 0 -13.4021 0.4044 3.2821 H 0 0 0 0 0 0 -11.7145 -0.5120 1.7660 H 0 0 0 0 0 0 -11.6098 -4.1604 4.1036 H 0 0 0 0 0 0 -13.3025 -3.2464 5.6037 H 0 0 0 0 0 0 -10.5072 -4.0066 1.9967 H 0 0 0 0 0 0 -8.3839 -2.7971 -0.4716 H 0 0 0 0 0 0 -9.1112 -4.2229 0.2308 H 0 0 0 0 0 0 -2.3987 -0.5891 2.4311 H 0 0 0 0 0 0 -4.5250 3.1758 2.3275 H 0 0 0 0 0 0 -6.6603 2.0386 1.8567 H 0 0 0 0 0 0 -2.3110 3.8509 1.8802 H 0 0 0 0 0 0 -0.9831 3.6295 3.0116 H 0 0 0 0 0 0 -2.6284 3.7100 3.6272 H 0 0 0 0 0 0 -6.7349 -0.8538 1.6244 N 0 3 0 0 0 0 -7.7374 -0.6772 1.4880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03854725 > -19.9228 > 0.000131927 > 1 > ZINC03854725-4425 $$$$ ZINC03854745 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5006 4.3032 2.5646 C 0 0 0 0 0 0 -2.2537 4.7937 2.0934 O 0 0 0 0 0 0 -1.2760 3.8763 1.7655 C 0 0 0 0 0 0 -1.4109 2.4763 1.9477 C 0 0 0 0 0 0 -0.3667 1.6035 1.5848 C 0 0 0 0 0 0 0.8227 2.1152 1.0355 C 0 0 0 0 0 0 0.9642 3.5030 0.8532 C 0 0 0 0 0 0 -0.0771 4.3843 1.2181 C 0 0 0 0 0 0 0.0349 5.7500 1.0538 O 0 0 0 0 0 0 1.1888 6.2985 0.5020 C 0 0 0 0 0 0 1.1805 7.5846 0.3857 N 0 0 0 0 0 0 0.0897 8.2686 0.8085 N 0 0 0 0 0 0 -0.0489 9.5974 0.7376 C 0 0 0 0 0 0 0.8087 10.3360 0.2550 O 0 0 0 0 0 0 -1.3526 10.1800 1.2890 C 0 0 0 0 0 0 -2.1007 9.1449 1.9266 O 0 0 0 0 0 0 -3.3021 9.4695 2.5126 C 0 0 0 0 0 0 -3.8862 10.7605 2.4771 C 0 0 0 0 0 0 -5.1250 10.9963 3.1059 C 0 0 0 0 0 0 -5.7904 9.9515 3.7735 C 0 0 0 0 0 0 -5.2162 8.6679 3.8133 C 0 0 0 0 0 0 -3.9784 8.4318 3.1848 C 0 0 0 0 0 0 -7.3063 10.2436 4.5414 Cl 0 0 0 0 0 0 2.3074 5.4122 0.1001 C 0 0 0 0 0 0 2.1741 4.0840 0.2819 C 0 0 0 0 0 0 3.5540 5.9568 -0.4876 C 0 0 0 0 0 0 4.5014 5.2498 -0.8147 O 0 0 0 0 0 0 3.6857 7.2654 -0.6864 N 0 0 0 0 0 0 -3.3881 3.7770 3.5135 H 0 0 0 0 0 0 -4.1794 5.1393 2.7310 H 0 0 0 0 0 0 -3.9706 3.6408 1.8364 H 0 0 0 0 0 0 -2.3067 2.0439 2.3660 H 0 0 0 0 0 0 -0.4789 0.5383 1.7272 H 0 0 0 0 0 0 1.6216 1.4433 0.7554 H 0 0 0 0 0 0 -0.6558 7.7169 1.2176 H 0 0 0 0 0 0 -1.1094 10.9736 1.9969 H 0 0 0 0 0 0 -1.9164 10.6116 0.4609 H 0 0 0 0 0 0 -3.4077 11.5872 1.9746 H 0 0 0 0 0 0 -5.5678 11.9810 3.0768 H 0 0 0 0 0 0 -5.7257 7.8661 4.3268 H 0 0 0 0 0 0 -3.5393 7.4456 3.2196 H 0 0 0 0 0 0 2.9707 3.4079 0.0019 H 0 0 0 0 0 0 2.9416 7.9063 -0.4360 H 0 0 0 0 0 0 4.5471 7.5974 -1.0887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03854745 > 4.46177 > 0.00016647 > 1 > ZINC03854745-4426 $$$$ ZINC03854789 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8624 3.4299 0.3812 C 0 0 0 0 0 0 1.0013 1.9286 0.6387 C 0 0 0 0 0 0 -0.1224 1.2745 0.0701 O 0 0 0 0 0 0 -0.2182 -0.0976 0.1826 C 0 0 0 0 0 0 0.7519 -0.9016 0.8320 C 0 0 0 0 0 0 0.5916 -2.2970 0.9085 C 0 0 0 0 0 0 -0.5383 -2.9100 0.3365 C 0 0 0 0 0 0 -1.5086 -2.1166 -0.3081 C 0 0 0 0 0 0 -1.3577 -0.7096 -0.3897 C 0 0 0 0 0 0 -2.2707 0.1202 -1.0076 O 0 0 0 0 0 0 -3.4533 -0.4524 -1.5438 C 0 0 0 0 0 0 -0.7115 -4.4155 0.4060 C 0 0 0 0 0 0 -0.8505 -4.9924 -0.9207 N 0 0 0 0 0 0 -1.2261 -6.2537 -1.1443 C 0 0 0 0 0 0 -1.5492 -7.0229 -0.2421 O 0 0 0 0 0 0 -1.2612 -6.5567 -2.5642 C 0 0 0 0 0 0 -0.7361 -7.6732 -3.1202 C 0 0 0 0 0 0 0.1355 -8.6316 -2.4170 C 0 0 0 0 0 0 0.9556 -8.3165 -1.5593 O 0 0 0 0 0 0 0.0497 -9.9261 -2.7661 N 0 0 0 0 0 0 -0.6968 -10.5116 -3.8144 C 0 0 0 0 0 0 -0.8993 -11.9074 -3.8246 C 0 0 0 0 0 0 -1.6267 -12.5058 -4.8731 C 0 0 0 0 0 0 -2.1459 -11.7132 -5.9163 C 0 0 0 0 0 0 -1.9347 -10.3203 -5.9135 C 0 0 0 0 0 0 -1.2079 -9.7260 -4.8645 C 0 0 0 0 0 0 -0.9235 -7.9948 -4.8588 S 0 0 0 0 0 0 0.8226 3.6387 -0.6880 H 0 0 0 0 0 0 -0.0511 3.8185 0.8316 H 0 0 0 0 0 0 1.7051 3.9791 0.8008 H 0 0 0 0 0 0 1.0468 1.7438 1.7131 H 0 0 0 0 0 0 1.9245 1.5631 0.1865 H 0 0 0 0 0 0 1.6330 -0.4707 1.2809 H 0 0 0 0 0 0 1.3438 -2.8930 1.4055 H 0 0 0 0 0 0 -2.3679 -2.6125 -0.7321 H 0 0 0 0 0 0 -3.2271 -1.1587 -2.3435 H 0 0 0 0 0 0 -4.0402 -0.9524 -0.7721 H 0 0 0 0 0 0 -4.0730 0.3374 -1.9683 H 0 0 0 0 0 0 0.1384 -4.8796 0.9095 H 0 0 0 0 0 0 -1.5950 -4.6395 1.0072 H 0 0 0 0 0 0 -0.5763 -4.4219 -1.7042 H 0 0 0 0 0 0 -1.8278 -5.8957 -3.2017 H 0 0 0 0 0 0 0.6062 -10.5410 -2.1960 H 0 0 0 0 0 0 -0.5066 -12.5258 -3.0303 H 0 0 0 0 0 0 -1.7864 -13.5748 -4.8770 H 0 0 0 0 0 0 -2.7033 -12.1733 -6.7199 H 0 0 0 0 0 0 -2.3259 -9.7098 -6.7142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03854789 > -5.21475 > 6.20609e-05 > 1 > ZINC03854789-4427 $$$$ ZINC03854795 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.3142 5.1599 -0.9329 C 0 0 0 0 0 0 8.0155 4.3651 -1.1024 C 0 0 0 0 0 0 7.2539 4.1983 0.2286 C 0 0 0 0 0 0 5.9938 3.4237 0.0624 N 0 0 0 0 0 0 4.8763 4.1584 -0.2366 C 0 0 0 0 0 0 4.8757 5.3836 -0.3893 O 0 0 0 0 0 0 3.5816 3.4132 -0.3846 C 0 0 0 0 0 0 2.3674 4.0696 -0.6793 C 0 0 0 0 0 0 1.1777 3.3240 -0.8106 C 0 0 0 0 0 0 1.1907 1.9181 -0.6385 C 0 0 0 0 0 0 2.4126 1.2683 -0.3577 C 0 0 0 0 0 0 3.5952 2.0220 -0.2300 C 0 0 0 0 0 0 4.8242 1.4040 0.0519 N 0 0 0 0 0 0 4.8423 0.3988 0.1501 H 0 0 0 0 0 0 6.0138 2.0423 0.1982 C 0 0 0 0 0 0 7.3294 1.0646 0.5164 S 0 0 0 0 0 0 -0.0608 1.1030 -0.7918 C 0 0 0 0 0 0 -0.0168 -0.0737 -1.1436 O 0 0 0 0 0 0 -1.1963 1.7130 -0.4606 N 0 0 0 0 0 0 -2.5152 1.1142 -0.5134 C 0 0 0 0 0 0 -3.5840 2.1210 -0.1205 C 0 0 0 0 0 0 -4.9390 1.7475 -0.0993 C 0 0 0 0 0 0 -5.8979 2.7062 0.2696 C 0 0 0 0 0 0 -5.4628 3.9996 0.6025 C 0 0 0 0 0 0 -4.0877 4.2816 0.5530 C 0 0 0 0 0 0 -3.1617 3.3678 0.1998 N 0 0 0 0 0 0 9.9931 4.6620 -0.2397 H 0 0 0 0 0 0 9.8329 5.2653 -1.8861 H 0 0 0 0 0 0 9.1172 6.1616 -0.5498 H 0 0 0 0 0 0 8.2519 3.3878 -1.5254 H 0 0 0 0 0 0 7.3822 4.8717 -1.8323 H 0 0 0 0 0 0 7.0535 5.1868 0.6472 H 0 0 0 0 0 0 7.9093 3.7600 0.9815 H 0 0 0 0 0 0 2.3489 5.1431 -0.8101 H 0 0 0 0 0 0 0.2603 3.8428 -1.0522 H 0 0 0 0 0 0 2.4298 0.1927 -0.2435 H 0 0 0 0 0 0 -1.2027 2.6725 -0.1395 H 0 0 0 0 0 0 -2.7154 0.7493 -1.5220 H 0 0 0 0 0 0 -2.5575 0.2580 0.1613 H 0 0 0 0 0 0 -5.2412 0.7436 -0.3610 H 0 0 0 0 0 0 -6.9480 2.4540 0.2968 H 0 0 0 0 0 0 -6.1683 4.7645 0.8913 H 0 0 0 0 0 0 -3.7206 5.2661 0.8029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03854795 > -56.8946 > 8.44389e-05 > 1 > ZINC03854795-4428 $$$$ ZINC03854801 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9038 6.6682 -0.7277 C 0 0 0 0 0 0 -2.0874 6.3391 0.7629 C 0 0 1 0 0 0 -1.3824 6.9456 1.3364 H 0 0 0 0 0 0 -3.4948 6.6833 1.2265 C 0 0 0 0 0 0 -4.5982 5.9006 0.8193 C 0 0 0 0 0 0 -5.8971 6.2220 1.2580 C 0 0 0 0 0 0 -6.1072 7.3254 2.1060 C 0 0 0 0 0 0 -5.0059 8.1319 2.4955 C 0 0 0 0 0 0 -3.7082 7.7993 2.0627 C 0 0 0 0 0 0 -5.1764 9.2354 3.2998 O 0 0 0 0 0 0 -6.5207 9.6938 3.3901 C 0 0 0 0 0 0 -7.4545 8.4987 3.6369 C 0 0 0 0 0 0 -7.3858 7.6049 2.5314 O 0 0 0 0 0 0 -1.7947 4.9355 1.0218 N 0 0 0 0 0 0 -0.5693 4.4165 1.1494 C 0 0 0 0 0 0 0.4578 5.0875 1.0756 O 0 0 0 0 0 0 -0.6222 2.9943 1.4369 C 0 0 0 0 0 0 0.0886 2.0568 0.7683 C 0 0 0 0 0 0 0.8413 2.3036 -0.4749 C 0 0 0 0 0 0 0.4866 3.0868 -1.3515 O 0 0 0 0 0 0 1.9671 1.5980 -0.6736 N 0 0 0 0 0 0 2.5001 0.5454 0.1054 C 0 0 0 0 0 0 3.8387 0.1470 -0.0919 C 0 0 0 0 0 0 4.3772 -0.9123 0.6659 C 0 0 0 0 0 0 3.5784 -1.5803 1.6157 C 0 0 0 0 0 0 2.2378 -1.1911 1.8057 C 0 0 0 0 0 0 1.7033 -0.1325 1.0471 C 0 0 0 0 0 0 0.0303 0.3498 1.2623 S 0 0 0 0 0 0 -2.5762 6.0843 -1.3563 H 0 0 0 0 0 0 -2.1003 7.7232 -0.9199 H 0 0 0 0 0 0 -0.8835 6.4618 -1.0543 H 0 0 0 0 0 0 -4.4547 5.0552 0.1622 H 0 0 0 0 0 0 -6.7380 5.6190 0.9485 H 0 0 0 0 0 0 -2.8766 8.4143 2.3741 H 0 0 0 0 0 0 -6.7958 10.2187 2.4740 H 0 0 0 0 0 0 -6.5952 10.4102 4.2082 H 0 0 0 0 0 0 -8.4838 8.8380 3.7531 H 0 0 0 0 0 0 -7.1806 7.9754 4.5542 H 0 0 0 0 0 0 -2.5814 4.3156 1.1184 H 0 0 0 0 0 0 -1.1885 2.6804 2.3001 H 0 0 0 0 0 0 2.4796 1.8691 -1.4963 H 0 0 0 0 0 0 4.4614 0.6517 -0.8165 H 0 0 0 0 0 0 5.4049 -1.2128 0.5184 H 0 0 0 0 0 0 3.9924 -2.3924 2.1962 H 0 0 0 0 0 0 1.6204 -1.7040 2.5285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03854801 > 2_S_14_4_1_3 > -4.85309 > 0.000112642 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03854801-4429 $$$$ ZINC03854813 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.1052 4.9590 -3.5926 C 0 0 0 0 0 0 -8.1425 4.6314 -4.6431 N 0 0 0 0 0 0 -7.2653 3.5109 -4.3025 C 0 0 0 0 0 0 -5.9722 3.9822 -3.6184 C 0 0 0 0 0 0 -5.0355 2.8144 -3.2809 C 0 0 0 0 0 0 -3.8214 3.2893 -2.6316 N 0 0 0 0 0 0 -2.8281 2.4832 -2.2448 C 0 0 0 0 0 0 -2.8348 1.2714 -2.4498 O 0 0 0 0 0 0 -1.7428 3.2295 -1.6325 C 0 0 0 0 0 0 -1.1145 2.8668 -0.4901 C 0 0 0 0 0 0 -1.5726 1.8013 0.4192 C 0 0 0 0 0 0 -2.7522 1.5496 0.6481 O 0 0 0 0 0 0 -0.6354 1.0894 1.0670 N 0 0 0 0 0 0 0.7640 1.2893 1.0950 C 0 0 0 0 0 0 1.6012 0.2613 1.5765 C 0 0 0 0 0 0 2.9964 0.4546 1.6263 C 0 0 0 0 0 0 3.5569 1.6765 1.2034 C 0 0 0 0 0 0 2.7211 2.7086 0.7330 C 0 0 0 0 0 0 1.3280 2.5119 0.6844 C 0 0 0 0 0 0 0.2752 3.7954 0.1164 S 0 0 0 0 0 0 -8.0840 5.3125 -5.8216 C 0 0 0 0 0 0 -7.0129 5.1233 -6.7302 C 0 0 0 0 0 0 -6.9570 5.8308 -7.9469 C 0 0 0 0 0 0 -7.9734 6.7428 -8.2814 C 0 0 0 0 0 0 -9.0451 6.9437 -7.3940 C 0 0 0 0 0 0 -9.0987 6.2357 -6.1774 C 0 0 0 0 0 0 -9.1085 6.0313 -3.3928 H 0 0 0 0 0 0 -10.1110 4.6591 -3.8895 H 0 0 0 0 0 0 -8.8731 4.4599 -2.6508 H 0 0 0 0 0 0 -7.0365 2.9279 -5.1954 H 0 0 0 0 0 0 -7.7931 2.8170 -3.6460 H 0 0 0 0 0 0 -6.2263 4.5225 -2.7056 H 0 0 0 0 0 0 -5.4527 4.6923 -4.2624 H 0 0 0 0 0 0 -4.7693 2.2696 -4.1887 H 0 0 0 0 0 0 -5.5385 2.1044 -2.6213 H 0 0 0 0 0 0 -3.7490 4.2702 -2.4137 H 0 0 0 0 0 0 -1.3473 4.0718 -2.1785 H 0 0 0 0 0 0 -1.0040 0.3232 1.6055 H 0 0 0 0 0 0 1.1834 -0.6802 1.9030 H 0 0 0 0 0 0 3.6376 -0.3360 1.9897 H 0 0 0 0 0 0 4.6269 1.8236 1.2422 H 0 0 0 0 0 0 3.1460 3.6487 0.4131 H 0 0 0 0 0 0 -6.2081 4.4396 -6.5123 H 0 0 0 0 0 0 -6.1302 5.6719 -8.6235 H 0 0 0 0 0 0 -7.9316 7.2853 -9.2151 H 0 0 0 0 0 0 -9.8310 7.6406 -7.6453 H 0 0 0 0 0 0 -9.9426 6.4135 -5.5293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03854813 > -2.09657 > 0.000128516 > 1 > ZINC03854813-4430 $$$$ ZINC03854834 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7480 3.6581 -3.1602 C 0 0 0 0 0 0 2.0967 3.5699 -2.7610 C 0 0 0 0 0 0 2.5974 2.3615 -2.2377 C 0 0 0 0 0 0 1.7450 1.2482 -2.1120 C 0 0 0 0 0 0 0.3957 1.3346 -2.4971 C 0 0 0 0 0 0 -0.1019 2.5410 -3.0326 C 0 0 0 0 0 0 -0.4632 0.2190 -2.3849 N 0 0 0 0 0 0 -0.3059 -0.9028 -1.6616 C 0 0 0 0 0 0 -1.1854 -1.7539 -1.7467 O 0 0 0 0 0 0 0.8976 -1.0282 -0.8203 C 0 0 0 0 0 0 0.9855 -1.7836 0.2985 C 0 0 0 0 0 0 -0.0561 -2.4795 1.0799 C 0 0 0 0 0 0 -1.3580 -1.9612 1.2591 C 0 0 0 0 0 0 -2.3158 -2.6669 2.0137 C 0 0 0 0 0 0 -1.9838 -3.9019 2.6175 C 0 0 0 0 0 0 -0.6874 -4.4255 2.4288 C 0 0 0 0 0 0 0.2667 -3.7186 1.6711 C 0 0 0 0 0 0 -2.9943 -4.6782 3.4134 C 0 0 0 0 0 0 -2.9402 -5.9037 3.4970 O 0 0 0 0 0 0 -3.8988 -3.9441 4.0666 N 0 0 0 0 0 0 -4.9625 -4.4667 4.9070 C 0 0 0 0 0 0 -6.2043 -3.5878 4.7289 C 0 0 1 0 0 0 -6.5708 -3.6544 3.7021 H 0 0 0 0 0 0 -7.3409 -3.8831 5.7057 C 0 0 0 0 0 0 -8.0283 -2.5346 5.8838 C 0 0 0 0 0 0 -7.1153 -1.5424 5.1593 C 0 0 0 0 0 0 -5.8844 -2.2340 5.0108 O 0 0 0 0 0 0 2.3623 -0.2676 -1.4873 S 0 0 0 0 0 0 0.3651 4.5840 -3.5658 H 0 0 0 0 0 0 2.7483 4.4265 -2.8600 H 0 0 0 0 0 0 3.6325 2.2863 -1.9379 H 0 0 0 0 0 0 -1.1339 2.6214 -3.3423 H 0 0 0 0 0 0 -1.3320 0.2554 -2.8916 H 0 0 0 0 0 0 1.9621 -1.8274 0.7574 H 0 0 0 0 0 0 -1.6348 -1.0166 0.8163 H 0 0 0 0 0 0 -3.3085 -2.2529 2.1118 H 0 0 0 0 0 0 -0.4249 -5.3788 2.8661 H 0 0 0 0 0 0 1.2523 -4.1406 1.5378 H 0 0 0 0 0 0 -3.8522 -2.9399 3.9842 H 0 0 0 0 0 0 -5.1990 -5.5028 4.6566 H 0 0 0 0 0 0 -4.6227 -4.4541 5.9431 H 0 0 0 0 0 0 -8.0128 -4.6571 5.3336 H 0 0 0 0 0 0 -6.9437 -4.2181 6.6648 H 0 0 0 0 0 0 -9.0330 -2.5246 5.4599 H 0 0 0 0 0 0 -8.1096 -2.2874 6.9429 H 0 0 0 0 0 0 -7.5138 -1.3022 4.1722 H 0 0 0 0 0 0 -6.9855 -0.6098 5.7094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03854834 > 22_R_27_21_24_23 > 20.0173 > 6.5703e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC03854834-4431 $$$$ ZINC03854835 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -12.2730 6.1971 5.8876 C 0 0 0 0 0 0 -13.4798 6.0341 5.1782 C 0 0 0 0 0 0 -13.5656 5.0780 4.1471 C 0 0 0 0 0 0 -12.4420 4.2926 3.8273 C 0 0 0 0 0 0 -11.2320 4.4598 4.5234 C 0 0 0 0 0 0 -11.1504 5.4087 5.5640 C 0 0 0 0 0 0 -10.1032 3.6682 4.2164 N 0 0 0 0 0 0 -9.8554 2.9352 3.1175 C 0 0 0 0 0 0 -8.8042 2.3028 3.0889 O 0 0 0 0 0 0 -10.8513 2.9470 2.0311 C 0 0 0 0 0 0 -10.5757 2.7161 0.7270 C 0 0 0 0 0 0 -9.2845 2.6087 0.0201 C 0 0 0 0 0 0 -9.1722 1.6799 -1.0352 C 0 0 0 0 0 0 -7.9617 1.5356 -1.7411 C 0 0 0 0 0 0 -6.8353 2.3117 -1.3965 C 0 0 0 0 0 0 -6.9495 3.2579 -0.3522 C 0 0 0 0 0 0 -8.1625 3.4013 0.3498 C 0 0 0 0 0 0 -5.5541 2.1502 -2.1627 C 0 0 0 0 0 0 -5.5538 1.8208 -3.3473 O 0 0 0 0 0 0 -4.4367 2.3298 -1.4535 N 0 0 0 0 0 0 -3.0807 2.2325 -1.9673 C 0 0 0 0 0 0 -2.2610 3.4035 -1.4168 C 0 0 2 0 0 0 -2.6632 4.3518 -1.7803 H 0 0 0 0 0 0 -0.7640 3.3277 -1.7101 C 0 0 0 0 0 0 -0.1245 4.0433 -0.5264 C 0 0 0 0 0 0 -1.2812 4.2755 0.4491 C 0 0 0 0 0 0 -2.3068 3.4018 0.0016 O 0 0 0 0 0 0 -12.5439 3.0822 2.5648 S 0 0 0 0 0 0 -12.2086 6.9278 6.6815 H 0 0 0 0 0 0 -14.3406 6.6383 5.4272 H 0 0 0 0 0 0 -14.4908 4.9436 3.6058 H 0 0 0 0 0 0 -10.2310 5.5433 6.1152 H 0 0 0 0 0 0 -9.3559 3.6535 4.8902 H 0 0 0 0 0 0 -11.4285 2.6859 0.0652 H 0 0 0 0 0 0 -10.0185 1.0662 -1.3076 H 0 0 0 0 0 0 -7.8935 0.8202 -2.5488 H 0 0 0 0 0 0 -6.1134 3.8866 -0.0836 H 0 0 0 0 0 0 -8.2253 4.1320 1.1418 H 0 0 0 0 0 0 -4.5256 2.5628 -0.4758 H 0 0 0 0 0 0 -3.0592 2.2425 -3.0588 H 0 0 0 0 0 0 -2.6582 1.2798 -1.6466 H 0 0 0 0 0 0 -0.5083 3.7791 -2.6692 H 0 0 0 0 0 0 -0.4310 2.2891 -1.7299 H 0 0 0 0 0 0 0.6469 3.4178 -0.0757 H 0 0 0 0 0 0 0.3378 4.9873 -0.8169 H 0 0 0 0 0 0 -1.0070 4.0712 1.4845 H 0 0 0 0 0 0 -1.6354 5.3059 0.3882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03854835 > 22_S_27_21_24_23 > 19.7426 > 8.63943e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC03854835-4432 $$$$ ZINC03854841 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2716 0.0010 -5.1085 C 0 0 0 0 0 0 -2.5187 0.5613 -3.8299 O 0 0 0 0 0 0 -1.8506 -0.1330 -2.7908 C 0 0 0 0 0 0 -2.1807 0.5525 -1.4603 C 0 0 0 0 0 0 -1.5051 -0.1319 -0.2634 C 0 0 0 0 0 0 -1.8382 0.5427 0.9836 N 0 0 0 0 0 0 -1.4368 0.1239 2.1888 C 0 0 0 0 0 0 -0.7212 -0.8622 2.3522 O 0 0 0 0 0 0 -1.8549 0.9889 3.3418 C 0 0 0 0 0 0 -3.1150 1.6293 3.3557 C 0 0 0 0 0 0 -3.4924 2.4348 4.4480 C 0 0 0 0 0 0 -2.6231 2.6123 5.5472 C 0 0 0 0 0 0 -1.3760 1.9535 5.5392 C 0 0 0 0 0 0 -0.9968 1.1443 4.4504 C 0 0 0 0 0 0 -2.9663 3.4529 6.7108 C 0 0 0 0 0 0 -3.6491 4.6183 6.7867 C 0 0 0 0 0 0 -4.0408 5.4421 5.6289 C 0 0 0 0 0 0 -3.4542 5.4480 4.5509 O 0 0 0 0 0 0 -5.1164 6.2390 5.7487 N 0 0 0 0 0 0 -5.9535 6.4435 6.8678 C 0 0 0 0 0 0 -7.2136 7.0517 6.6882 C 0 0 0 0 0 0 -8.0540 7.2715 7.7981 C 0 0 0 0 0 0 -7.6346 6.8916 9.0889 C 0 0 0 0 0 0 -6.3710 6.2955 9.2705 C 0 0 0 0 0 0 -5.5349 6.0780 8.1590 C 0 0 0 0 0 0 -3.9509 5.3618 8.3755 S 0 0 0 0 0 0 -2.8073 0.5708 -5.8679 H 0 0 0 0 0 0 -1.2092 0.0301 -5.3545 H 0 0 0 0 0 0 -2.6151 -1.0330 -5.1603 H 0 0 0 0 0 0 -0.7730 -0.1220 -2.9633 H 0 0 0 0 0 0 -2.1729 -1.1755 -2.7681 H 0 0 0 0 0 0 -3.2626 0.5553 -1.3220 H 0 0 0 0 0 0 -1.8703 1.5969 -1.5133 H 0 0 0 0 0 0 -1.8167 -1.1765 -0.2018 H 0 0 0 0 0 0 -0.4208 -0.1321 -0.3899 H 0 0 0 0 0 0 -2.3669 1.3998 0.9482 H 0 0 0 0 0 0 -3.8067 1.5032 2.5361 H 0 0 0 0 0 0 -4.4607 2.9120 4.4370 H 0 0 0 0 0 0 -0.6975 2.0705 6.3719 H 0 0 0 0 0 0 -0.0378 0.6451 4.4608 H 0 0 0 0 0 0 -2.6908 3.0078 7.6554 H 0 0 0 0 0 0 -5.3535 6.7300 4.9028 H 0 0 0 0 0 0 -7.5469 7.3474 5.7039 H 0 0 0 0 0 0 -9.0216 7.7327 7.6596 H 0 0 0 0 0 0 -8.2789 7.0611 9.9398 H 0 0 0 0 0 0 -6.0417 6.0101 10.2589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854841 > 17.6938 > 9.16379e-05 > 1 > ZINC03854841-4433 $$$$ ZINC03854842 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8148 -6.7314 2.6084 C 0 0 0 0 0 0 -3.7137 -5.8969 2.2901 O 0 0 0 0 0 0 -4.1116 -4.6006 1.8788 C 0 0 0 0 0 0 -2.8521 -3.7863 1.5628 C 0 0 0 0 0 0 -3.1760 -2.3579 1.1023 C 0 0 0 0 0 0 -1.9593 -1.6122 0.8104 N 0 0 0 0 0 0 -1.9476 -0.3567 0.3488 C 0 0 0 0 0 0 -2.9717 0.2949 0.1558 O 0 0 0 0 0 0 -0.5865 0.2460 0.1520 C 0 0 0 0 0 0 -0.3925 1.6259 0.3712 C 0 0 0 0 0 0 0.8749 2.2102 0.1794 C 0 0 0 0 0 0 1.9708 1.4279 -0.2471 C 0 0 0 0 0 0 1.7715 0.0509 -0.4784 C 0 0 0 0 0 0 0.5055 -0.5371 -0.2874 C 0 0 0 0 0 0 3.3142 1.9891 -0.4775 C 0 0 0 0 0 0 3.6551 3.1808 -1.0211 C 0 0 0 0 0 0 5.0747 3.5723 -1.0518 C 0 0 0 0 0 0 5.9331 3.0524 -0.3431 O 0 0 0 0 0 0 5.4849 4.5133 -1.9179 N 0 0 0 0 0 0 4.7625 5.1802 -2.9293 C 0 0 0 0 0 0 5.4683 5.8678 -3.9391 C 0 0 0 0 0 0 4.7649 6.5403 -4.9585 C 0 0 0 0 0 0 3.3559 6.5322 -4.9677 C 0 0 0 0 0 0 2.6511 5.8553 -3.9531 C 0 0 0 0 0 0 3.3583 5.1854 -2.9365 C 0 0 0 0 0 0 2.4848 4.3741 -1.6558 S 0 0 0 0 0 0 -4.4538 -7.7125 2.9171 H 0 0 0 0 0 0 -5.4015 -6.3163 3.4290 H 0 0 0 0 0 0 -5.4682 -6.8704 1.7460 H 0 0 0 0 0 0 -4.6861 -4.1150 2.6695 H 0 0 0 0 0 0 -4.7501 -4.6658 0.9961 H 0 0 0 0 0 0 -2.2809 -4.3032 0.7906 H 0 0 0 0 0 0 -2.2191 -3.7546 2.4506 H 0 0 0 0 0 0 -3.7414 -1.8310 1.8733 H 0 0 0 0 0 0 -3.8050 -2.3830 0.2103 H 0 0 0 0 0 0 -1.0683 -2.0439 0.9956 H 0 0 0 0 0 0 -1.2217 2.2404 0.6936 H 0 0 0 0 0 0 0.9981 3.2639 0.3785 H 0 0 0 0 0 0 2.5946 -0.5612 -0.8183 H 0 0 0 0 0 0 0.3808 -1.5895 -0.4955 H 0 0 0 0 0 0 4.1136 1.3616 -0.1063 H 0 0 0 0 0 0 6.4756 4.6861 -1.8793 H 0 0 0 0 0 0 6.5487 5.8797 -3.9449 H 0 0 0 0 0 0 5.3064 7.0624 -5.7345 H 0 0 0 0 0 0 2.8155 7.0477 -5.7488 H 0 0 0 0 0 0 1.5708 5.8530 -3.9505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854842 > 14.5605 > 8.48801e-05 > 1 > ZINC03854842-4434 $$$$ ZINC03854855 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.2278 0.3713 -2.7851 C 0 0 0 0 0 0 -7.9937 0.9807 -2.4448 O 0 0 0 0 0 0 -7.0117 0.0406 -2.0455 C 0 0 0 0 0 0 -5.7269 0.8031 -1.7036 C 0 0 0 0 0 0 -4.5916 -0.1278 -1.2544 C 0 0 0 0 0 0 -3.3878 0.6292 -0.9373 N 0 0 0 0 0 0 -2.2582 0.0732 -0.4854 C 0 0 0 0 0 0 -2.1237 -1.1375 -0.3270 O 0 0 0 0 0 0 -1.1143 1.0174 -0.2546 C 0 0 0 0 0 0 -1.3342 2.3385 0.2044 C 0 0 0 0 0 0 -0.2440 3.2035 0.4258 C 0 0 0 0 0 0 1.0679 2.7464 0.2041 C 0 0 0 0 0 0 1.3007 1.4284 -0.2228 C 0 0 0 0 0 0 0.2094 0.5675 -0.4570 C 0 0 0 0 0 0 2.6134 0.9600 -0.4503 N 0 0 0 0 0 0 3.7821 1.4800 -0.0379 C 0 0 0 0 0 0 4.8096 0.9145 -0.3978 O 0 0 0 0 0 0 3.7482 2.6827 0.8130 C 0 0 0 0 0 0 4.7058 3.0251 1.7049 C 0 0 0 0 0 0 5.8609 2.2620 2.2169 C 0 0 0 0 0 0 5.8110 0.8709 2.4636 C 0 0 0 0 0 0 6.9412 0.1883 2.9542 C 0 0 0 0 0 0 8.1347 0.8903 3.2060 C 0 0 0 0 0 0 8.1946 2.2758 2.9660 C 0 0 0 0 0 0 7.0628 2.9554 2.4747 C 0 0 0 0 0 0 2.4290 3.8212 0.4510 S 0 0 0 0 0 0 -9.1101 -0.3216 -3.6194 H 0 0 0 0 0 0 -9.6490 -0.1700 -1.9369 H 0 0 0 0 0 0 -9.9444 1.1367 -3.0836 H 0 0 0 0 0 0 -6.8248 -0.6729 -2.8499 H 0 0 0 0 0 0 -7.3601 -0.5212 -1.1770 H 0 0 0 0 0 0 -5.9445 1.5274 -0.9176 H 0 0 0 0 0 0 -5.4128 1.3756 -2.5773 H 0 0 0 0 0 0 -4.3635 -0.8514 -2.0395 H 0 0 0 0 0 0 -4.8988 -0.7000 -0.3766 H 0 0 0 0 0 0 -3.3900 1.6243 -1.0933 H 0 0 0 0 0 0 -2.3348 2.6970 0.3989 H 0 0 0 0 0 0 -0.4116 4.2147 0.7674 H 0 0 0 0 0 0 0.3771 -0.4484 -0.7880 H 0 0 0 0 0 0 2.7110 0.1047 -0.9723 H 0 0 0 0 0 0 4.5701 3.9764 2.1975 H 0 0 0 0 0 0 4.9034 0.3157 2.2811 H 0 0 0 0 0 0 6.8909 -0.8755 3.1341 H 0 0 0 0 0 0 9.0026 0.3665 3.5795 H 0 0 0 0 0 0 9.1097 2.8178 3.1547 H 0 0 0 0 0 0 7.1229 4.0178 2.2886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03854855 > 14.1206 > 9.84197e-05 > 1 > ZINC03854855-4435 $$$$ ZINC03854859 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -13.1219 4.0850 -4.6860 C 0 0 0 0 0 0 -13.6210 3.1249 -3.7862 C 0 0 0 0 0 0 -12.7402 2.2221 -3.1590 C 0 0 0 0 0 0 -11.3544 2.2661 -3.4222 C 0 0 0 0 0 0 -10.8635 3.2358 -4.3261 C 0 0 0 0 0 0 -11.7416 4.1395 -4.9555 C 0 0 0 0 0 0 -10.4782 1.2970 -2.7349 C 0 0 0 0 0 0 -9.3704 0.6502 -3.1640 C 0 0 0 0 0 0 -8.9003 0.6214 -4.5604 C 0 0 0 0 0 0 -9.6287 0.7479 -5.5395 O 0 0 0 0 0 0 -7.5863 0.4494 -4.7846 N 0 0 0 0 0 0 -6.5442 0.2453 -3.8536 C 0 0 0 0 0 0 -5.2072 0.4236 -4.2628 C 0 0 0 0 0 0 -4.1463 0.2201 -3.3525 C 0 0 0 0 0 0 -4.4381 -0.1964 -2.0310 C 0 0 0 0 0 0 -5.7742 -0.3857 -1.6250 C 0 0 0 0 0 0 -6.8208 -0.1649 -2.5389 C 0 0 0 0 0 0 -8.4843 -0.4209 -2.0525 S 0 0 0 0 0 0 -2.7300 0.4046 -3.8157 C 0 0 0 0 0 0 -2.4187 0.2265 -4.9909 O 0 0 0 0 0 0 -1.8693 0.8311 -2.8885 N 0 0 0 0 0 0 -0.4586 1.1004 -3.1091 C 0 0 0 0 0 0 0.3127 0.7300 -1.8385 C 0 0 1 0 0 0 0.2555 -0.3464 -1.6619 H 0 0 0 0 0 0 1.7728 1.1809 -1.8219 C 0 0 0 0 0 0 2.0523 1.4654 -0.3508 C 0 0 0 0 0 0 0.6946 1.2995 0.3351 C 0 0 0 0 0 0 -0.2484 1.4018 -0.7210 O 0 0 0 0 0 0 -13.7962 4.7758 -5.1711 H 0 0 0 0 0 0 -14.6801 3.0772 -3.5793 H 0 0 0 0 0 0 -13.1360 1.4855 -2.4750 H 0 0 0 0 0 0 -9.8077 3.2963 -4.5425 H 0 0 0 0 0 0 -11.3541 4.8724 -5.6478 H 0 0 0 0 0 0 -10.7279 1.1593 -1.6934 H 0 0 0 0 0 0 -7.3289 0.4961 -5.7569 H 0 0 0 0 0 0 -4.9822 0.7237 -5.2771 H 0 0 0 0 0 0 -3.6439 -0.3881 -1.3237 H 0 0 0 0 0 0 -5.9965 -0.7091 -0.6185 H 0 0 0 0 0 0 -2.2049 1.0020 -1.9525 H 0 0 0 0 0 0 -0.3415 2.1599 -3.3396 H 0 0 0 0 0 0 -0.0703 0.5386 -3.9611 H 0 0 0 0 0 0 2.4390 0.4266 -2.2417 H 0 0 0 0 0 0 1.9000 2.0971 -2.4001 H 0 0 0 0 0 0 2.7935 0.7851 0.0701 H 0 0 0 0 0 0 2.4252 2.4830 -0.2278 H 0 0 0 0 0 0 0.6135 0.3137 0.7961 H 0 0 0 0 0 0 0.5168 2.0506 1.1054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854859 > 23_R_28_22_25_24 > 15.5731 > 7.81461e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03854859-4436 $$$$ ZINC03854860 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5163 2.8656 0.7223 C 0 0 0 0 0 0 -1.2884 1.7004 -0.0334 C 0 0 0 0 0 0 0.0247 1.2233 -0.2138 C 0 0 0 0 0 0 1.1233 1.9025 0.3550 C 0 0 0 0 0 0 0.8828 3.0697 1.1148 C 0 0 0 0 0 0 -0.4290 3.5492 1.2979 C 0 0 0 0 0 0 2.4758 1.3644 0.1228 C 0 0 0 0 0 0 3.6265 2.0354 -0.1164 C 0 0 0 0 0 0 4.8877 1.2805 -0.2121 C 0 0 0 0 0 0 5.0262 0.1413 0.2263 O 0 0 0 0 0 0 5.9406 1.8275 -0.8415 N 0 0 0 0 0 0 6.0327 3.0467 -1.5442 C 0 0 0 0 0 0 7.1217 3.2562 -2.4146 C 0 0 0 0 0 0 7.2401 4.4638 -3.1377 C 0 0 0 0 0 0 6.2679 5.4766 -2.9562 C 0 0 0 0 0 0 5.1854 5.2708 -2.0781 C 0 0 0 0 0 0 5.0736 4.0568 -1.3756 C 0 0 0 0 0 0 3.7490 3.8135 -0.2588 S 0 0 0 0 0 0 8.4161 4.6674 -4.0487 C 0 0 0 0 0 0 9.4896 4.1098 -3.8330 O 0 0 0 0 0 0 8.1913 5.4296 -5.1215 N 0 0 0 0 0 0 9.1681 5.7463 -6.1495 C 0 0 0 0 0 0 8.9023 7.1685 -6.6527 C 0 0 1 0 0 0 9.0864 7.8922 -5.8555 H 0 0 0 0 0 0 9.6887 7.5627 -7.9022 C 0 0 0 0 0 0 8.7584 8.5236 -8.6333 C 0 0 0 0 0 0 7.4582 8.4839 -7.8274 C 0 0 0 0 0 0 7.5503 7.2879 -7.0682 O 0 0 0 0 0 0 -2.5227 3.2325 0.8628 H 0 0 0 0 0 0 -2.1200 1.1717 -0.4759 H 0 0 0 0 0 0 0.1877 0.3298 -0.7991 H 0 0 0 0 0 0 1.7017 3.5969 1.5804 H 0 0 0 0 0 0 -0.5993 4.4402 1.8843 H 0 0 0 0 0 0 2.5331 0.2875 0.2115 H 0 0 0 0 0 0 6.7443 1.2222 -0.8793 H 0 0 0 0 0 0 7.8741 2.4899 -2.5419 H 0 0 0 0 0 0 6.3499 6.4215 -3.4742 H 0 0 0 0 0 0 4.4467 6.0459 -1.9345 H 0 0 0 0 0 0 7.2702 5.8176 -5.2602 H 0 0 0 0 0 0 10.1895 5.6666 -5.7719 H 0 0 0 0 0 0 9.0646 5.0224 -6.9586 H 0 0 0 0 0 0 10.6520 8.0104 -7.6557 H 0 0 0 0 0 0 9.8772 6.6907 -8.5300 H 0 0 0 0 0 0 9.1621 9.5354 -8.6822 H 0 0 0 0 0 0 8.5901 8.1815 -9.6552 H 0 0 0 0 0 0 7.3988 9.3370 -7.1494 H 0 0 0 0 0 0 6.5699 8.4897 -8.4598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854860 > 23_R_28_22_25_24 > 11.9443 > 7.63256e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03854860-4437 $$$$ ZINC03854861 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -10.3551 0.9749 -3.5926 C 0 0 0 0 0 0 -10.5105 2.3131 -3.1855 C 0 0 0 0 0 0 -9.4612 2.9722 -2.5156 C 0 0 0 0 0 0 -8.2475 2.3051 -2.2441 C 0 0 0 0 0 0 -8.1012 0.9618 -2.6593 C 0 0 0 0 0 0 -9.1488 0.2997 -3.3288 C 0 0 0 0 0 0 -7.1812 3.0454 -1.5412 C 0 0 0 0 0 0 -6.2811 2.6324 -0.6198 C 0 0 0 0 0 0 -6.3165 1.3282 0.0654 C 0 0 0 0 0 0 -7.3369 0.6756 0.2606 O 0 0 0 0 0 0 -5.1575 0.8107 0.5071 N 0 0 0 0 0 0 -3.8584 1.3621 0.4535 C 0 0 0 0 0 0 -2.7437 0.5266 0.6683 C 0 0 0 0 0 0 -1.4346 1.0565 0.6376 C 0 0 0 0 0 0 -1.2518 2.4352 0.3720 C 0 0 0 0 0 0 -2.3667 3.2733 0.1707 C 0 0 0 0 0 0 -3.6651 2.7337 0.2192 C 0 0 0 0 0 0 -5.0592 3.7707 -0.0042 S 0 0 0 0 0 0 -0.2622 0.1410 0.8427 C 0 0 0 0 0 0 -0.3260 -1.0487 0.5423 O 0 0 0 0 0 0 0.8063 0.6909 1.4244 N 0 0 0 0 0 0 2.0428 -0.0027 1.7423 C 0 0 0 0 0 0 3.2086 0.9759 1.5700 C 0 0 2 0 0 0 3.3086 1.2639 0.5212 H 0 0 0 0 0 0 4.5508 0.4719 2.0992 C 0 0 0 0 0 0 5.2569 1.7368 2.5732 C 0 0 0 0 0 0 4.2090 2.8408 2.4167 C 0 0 0 0 0 0 2.9737 2.1455 2.3394 O 0 0 0 0 0 0 -11.1599 0.4664 -4.1032 H 0 0 0 0 0 0 -11.4360 2.8340 -3.3829 H 0 0 0 0 0 0 -9.5946 3.9975 -2.2026 H 0 0 0 0 0 0 -7.1820 0.4284 -2.4702 H 0 0 0 0 0 0 -9.0255 -0.7283 -3.6365 H 0 0 0 0 0 0 -7.0589 4.0579 -1.8960 H 0 0 0 0 0 0 -5.2486 -0.1087 0.9069 H 0 0 0 0 0 0 -2.8813 -0.5302 0.8524 H 0 0 0 0 0 0 -0.2601 2.8606 0.3146 H 0 0 0 0 0 0 -2.2276 4.3271 -0.0218 H 0 0 0 0 0 0 0.7720 1.6643 1.6878 H 0 0 0 0 0 0 1.9838 -0.3593 2.7713 H 0 0 0 0 0 0 2.1891 -0.8767 1.1044 H 0 0 0 0 0 0 4.4037 -0.2012 2.9448 H 0 0 0 0 0 0 5.1144 -0.0680 1.3375 H 0 0 0 0 0 0 5.5555 1.6332 3.6171 H 0 0 0 0 0 0 6.1520 1.9559 1.9901 H 0 0 0 0 0 0 4.2181 3.5511 3.2439 H 0 0 0 0 0 0 4.3686 3.3953 1.4903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854861 > 23_S_28_22_25_24 > 15.6045 > 5.3111e-05 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC03854861-4438 $$$$ ZINC03854862 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.8755 -2.6992 2.3211 C 0 0 0 0 0 0 -6.2359 -1.6340 3.1673 C 0 0 0 0 0 0 -5.8563 -0.3169 2.8428 C 0 0 0 0 0 0 -5.1128 -0.0480 1.6737 C 0 0 0 0 0 0 -4.7591 -1.1247 0.8293 C 0 0 0 0 0 0 -5.1378 -2.4429 1.1503 C 0 0 0 0 0 0 -4.7328 1.3478 1.3910 C 0 0 0 0 0 0 -3.5719 1.8252 0.8850 C 0 0 0 0 0 0 -3.4601 3.2633 0.5867 C 0 0 0 0 0 0 -4.4331 4.0020 0.4563 O 0 0 0 0 0 0 -2.2452 3.8270 0.4856 N 0 0 0 0 0 0 -0.9715 3.2627 0.7044 C 0 0 0 0 0 0 0.1370 4.1171 0.8741 C 0 0 0 0 0 0 1.4274 3.5845 1.0894 C 0 0 0 0 0 0 1.5940 2.1800 1.1513 C 0 0 0 0 0 0 0.4880 1.3264 0.9687 C 0 0 0 0 0 0 -0.7885 1.8721 0.7395 C 0 0 0 0 0 0 -2.1559 0.8128 0.4767 S 0 0 0 0 0 0 2.5872 4.5163 1.2933 C 0 0 0 0 0 0 2.4239 5.6386 1.7660 O 0 0 0 0 0 0 3.7711 4.0678 0.8694 N 0 0 0 0 0 0 5.0241 4.7997 0.9418 C 0 0 0 0 0 0 6.1584 3.8004 1.1895 C 0 0 2 0 0 0 6.0454 3.3359 2.1716 H 0 0 0 0 0 0 7.5649 4.3813 1.0498 C 0 0 0 0 0 0 8.3950 3.2120 0.5329 C 0 0 0 0 0 0 7.3728 2.1036 0.2720 C 0 0 0 0 0 0 6.1276 2.7818 0.2013 O 0 0 0 0 0 0 -6.1667 -3.7100 2.5679 H 0 0 0 0 0 0 -6.8032 -1.8258 4.0664 H 0 0 0 0 0 0 -6.1353 0.4924 3.5021 H 0 0 0 0 0 0 -4.2102 -0.9460 -0.0829 H 0 0 0 0 0 0 -4.8644 -3.2563 0.4943 H 0 0 0 0 0 0 -5.5280 2.0578 1.5764 H 0 0 0 0 0 0 -2.2772 4.8190 0.3168 H 0 0 0 0 0 0 0.0076 5.1905 0.8483 H 0 0 0 0 0 0 2.5646 1.7456 1.3437 H 0 0 0 0 0 0 0.6166 0.2543 1.0049 H 0 0 0 0 0 0 3.8239 3.1529 0.4472 H 0 0 0 0 0 0 5.1706 5.3277 -0.0011 H 0 0 0 0 0 0 5.0059 5.5505 1.7344 H 0 0 0 0 0 0 7.5774 5.1884 0.3161 H 0 0 0 0 0 0 7.9381 4.7820 1.9928 H 0 0 0 0 0 0 8.9064 3.4909 -0.3892 H 0 0 0 0 0 0 9.1512 2.8910 1.2501 H 0 0 0 0 0 0 7.5785 1.5472 -0.6430 H 0 0 0 0 0 0 7.3508 1.3962 1.1027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854862 > 23_S_28_22_25_24 > 11.9955 > 7.73122e-05 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC03854862-4439 $$$$ ZINC03854868 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.6975 6.1046 4.8156 C 0 0 0 0 0 0 -8.7829 4.7288 4.4752 O 0 0 0 0 0 0 -7.7181 4.1581 3.8130 C 0 0 0 0 0 0 -7.8467 2.8062 3.4419 C 0 0 0 0 0 0 -6.8085 2.1429 2.7602 C 0 0 0 0 0 0 -5.6149 2.8186 2.4351 C 0 0 0 0 0 0 -5.4810 4.1735 2.8103 C 0 0 0 0 0 0 -6.5193 4.8395 3.4903 C 0 0 0 0 0 0 -4.5583 2.0760 1.7202 C 0 0 0 0 0 0 -3.6877 2.4778 0.7660 C 0 0 0 0 0 0 -3.7548 3.7663 0.0537 C 0 0 0 0 0 0 -4.7857 4.4084 -0.1207 O 0 0 0 0 0 0 -2.6151 4.2823 -0.4370 N 0 0 0 0 0 0 -1.3096 3.7445 -0.4094 C 0 0 0 0 0 0 -0.2103 4.5848 -0.6780 C 0 0 0 0 0 0 1.1045 4.0681 -0.6737 C 0 0 0 0 0 0 1.3089 2.6981 -0.3802 C 0 0 0 0 0 0 0.2090 1.8550 -0.1251 C 0 0 0 0 0 0 -1.0955 2.3811 -0.1477 C 0 0 0 0 0 0 -2.4719 1.3371 0.1427 S 0 0 0 0 0 0 2.2609 4.9893 -0.9360 C 0 0 0 0 0 0 2.1939 6.1853 -0.6623 O 0 0 0 0 0 0 3.3170 4.4355 -1.5364 N 0 0 0 0 0 0 4.5362 5.1329 -1.9083 C 0 0 0 0 0 0 5.7163 4.1690 -1.7504 C 0 0 2 0 0 0 5.8518 3.9064 -0.6989 H 0 0 0 0 0 0 7.0363 4.6727 -2.3330 C 0 0 0 0 0 0 7.7391 3.4035 -2.8006 C 0 0 0 0 0 0 6.7076 2.2941 -2.5853 C 0 0 0 0 0 0 5.4686 2.9798 -2.4849 O 0 0 0 0 0 0 -7.8751 6.2934 5.5068 H 0 0 0 0 0 0 -8.5758 6.7279 3.9286 H 0 0 0 0 0 0 -9.6196 6.4108 5.3094 H 0 0 0 0 0 0 -8.7559 2.2744 3.6800 H 0 0 0 0 0 0 -6.9372 1.1076 2.4810 H 0 0 0 0 0 0 -4.5764 4.7158 2.5816 H 0 0 0 0 0 0 -6.3689 5.8752 3.7512 H 0 0 0 0 0 0 -4.4153 1.0724 2.0925 H 0 0 0 0 0 0 -2.7268 5.1911 -0.8556 H 0 0 0 0 0 0 -0.3639 5.6354 -0.8837 H 0 0 0 0 0 0 2.3062 2.2836 -0.3424 H 0 0 0 0 0 0 0.3644 0.8075 0.0887 H 0 0 0 0 0 0 3.2847 3.4558 -1.7754 H 0 0 0 0 0 0 4.4418 5.4653 -2.9427 H 0 0 0 0 0 0 4.6936 6.0225 -1.2951 H 0 0 0 0 0 0 6.8564 5.3250 -3.1885 H 0 0 0 0 0 0 7.6184 5.2346 -1.6019 H 0 0 0 0 0 0 8.0030 3.4857 -3.8557 H 0 0 0 0 0 0 8.6545 3.2059 -2.2418 H 0 0 0 0 0 0 6.6974 1.5646 -3.3957 H 0 0 0 0 0 0 6.9017 1.7629 -1.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03854868 > 25_S_30_24_27_26 > 14.416 > 8.20499e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03854868-4440 $$$$ ZINC03854871 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0044 -3.2334 -2.5613 C 0 0 0 0 0 0 0.3268 -1.8554 -2.6053 O 0 0 0 0 0 0 1.5533 -1.5689 -1.9475 C 0 0 0 0 0 0 1.8292 -0.0685 -2.0766 C 0 0 0 0 0 0 0.6453 0.6691 -1.6658 N 0 0 0 0 0 0 0.6463 1.8634 -1.0687 C 0 0 0 0 0 0 1.6730 2.4941 -0.8285 O 0 0 0 0 0 0 -0.7064 2.4421 -0.7686 C 0 0 0 0 0 0 -1.8042 1.6105 -0.4397 C 0 0 0 0 0 0 -3.0617 2.1765 -0.1496 C 0 0 0 0 0 0 -3.2217 3.5740 -0.1725 C 0 0 0 0 0 0 -2.1334 4.4110 -0.4695 C 0 0 0 0 0 0 -0.8790 3.8442 -0.7730 C 0 0 0 0 0 0 -2.2836 5.8149 -0.4976 N 0 0 0 0 0 0 -3.2658 6.5727 0.0194 C 0 0 0 0 0 0 -3.1983 7.7843 -0.1619 O 0 0 0 0 0 0 -4.3448 5.9021 0.7664 C 0 0 0 0 0 0 -5.0858 6.4796 1.7398 C 0 0 0 0 0 0 -4.9166 7.7654 2.4449 C 0 0 0 0 0 0 -3.6517 8.2956 2.7813 C 0 0 0 0 0 0 -3.5422 9.5286 3.4534 C 0 0 0 0 0 0 -4.7032 10.2583 3.8071 C 0 0 0 0 0 0 -5.9629 9.7249 3.4747 C 0 0 0 0 0 0 -6.0701 8.4932 2.8008 C 0 0 0 0 0 0 -4.6905 11.4691 4.4643 O 0 0 0 0 0 0 -3.4314 12.0519 4.7658 C 0 0 0 0 0 0 -4.7863 4.2874 0.1615 S 0 0 0 0 0 0 0.7568 -3.8391 -3.0549 H 0 0 0 0 0 0 -0.1160 -3.5811 -1.5334 H 0 0 0 0 0 0 -0.9507 -3.4000 -3.0763 H 0 0 0 0 0 0 2.3721 -2.1397 -2.3888 H 0 0 0 0 0 0 1.4862 -1.8488 -0.8947 H 0 0 0 0 0 0 2.0561 0.1867 -3.1123 H 0 0 0 0 0 0 2.7014 0.2051 -1.4795 H 0 0 0 0 0 0 -0.2377 0.2300 -1.8795 H 0 0 0 0 0 0 -1.6920 0.5364 -0.4014 H 0 0 0 0 0 0 -3.9018 1.5415 0.0914 H 0 0 0 0 0 0 -0.0352 4.4792 -1.0059 H 0 0 0 0 0 0 -1.5508 6.3448 -0.9401 H 0 0 0 0 0 0 -5.8887 5.8769 2.1376 H 0 0 0 0 0 0 -2.7504 7.7585 2.5284 H 0 0 0 0 0 0 -2.5531 9.8916 3.6842 H 0 0 0 0 0 0 -6.8568 10.2712 3.7367 H 0 0 0 0 0 0 -7.0491 8.1112 2.5515 H 0 0 0 0 0 0 -2.8530 11.4221 5.4430 H 0 0 0 0 0 0 -2.8517 12.2388 3.8607 H 0 0 0 0 0 0 -3.5879 13.0104 5.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03854871 > 3.69197 > 0.000130493 > 1 > ZINC03854871-4441 $$$$ ZINC03854875 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.8489 5.6068 -1.5568 C 0 0 0 0 0 0 0.6046 4.9353 -1.6819 O 0 0 0 0 0 0 0.4651 3.7071 -1.0726 C 0 0 0 0 0 0 1.5060 3.0349 -0.3863 C 0 0 0 0 0 0 1.2714 1.7766 0.1997 C 0 0 0 0 0 0 0.0009 1.1787 0.1078 C 0 0 0 0 0 0 -1.0490 1.8329 -0.5674 C 0 0 0 0 0 0 -0.8014 3.0944 -1.1542 C 0 0 0 0 0 0 -2.3646 1.1688 -0.6415 C 0 0 0 0 0 0 -3.6096 1.6886 -0.5492 C 0 0 0 0 0 0 -3.9108 3.0650 -0.1186 C 0 0 0 0 0 0 -3.2001 3.7252 0.6327 O 0 0 0 0 0 0 -5.0368 3.6403 -0.5735 N 0 0 0 0 0 0 -6.0473 3.0923 -1.3941 C 0 0 0 0 0 0 -6.9726 3.9530 -2.0186 C 0 0 0 0 0 0 -8.0044 3.4292 -2.8289 C 0 0 0 0 0 0 -8.0897 2.0292 -3.0226 C 0 0 0 0 0 0 -7.1728 1.1677 -2.3879 C 0 0 0 0 0 0 -6.1602 1.7029 -1.5709 C 0 0 0 0 0 0 -5.0312 0.6388 -0.7566 S 0 0 0 0 0 0 -8.9624 4.3679 -3.5038 C 0 0 0 0 0 0 -8.6275 5.5106 -3.8062 O 0 0 0 0 0 0 -10.1998 3.9025 -3.6842 N 0 0 0 0 0 0 -11.2800 4.6596 -4.2915 C 0 0 0 0 0 0 -12.5317 3.8470 -4.3949 C 0 0 0 0 0 0 -13.7811 4.1151 -4.8810 C 0 0 0 0 0 0 -14.5481 2.9306 -4.7002 C 0 0 0 0 0 0 -13.7107 2.0236 -4.1162 C 0 0 0 0 0 0 -12.4771 2.5651 -3.9230 O 0 0 0 0 0 0 1.7892 6.5712 -2.0609 H 0 0 0 0 0 0 2.0964 5.7962 -0.5113 H 0 0 0 0 0 0 2.6557 5.0404 -2.0236 H 0 0 0 0 0 0 2.4925 3.4621 -0.2958 H 0 0 0 0 0 0 2.0680 1.2694 0.7236 H 0 0 0 0 0 0 -0.1685 0.2152 0.5663 H 0 0 0 0 0 0 -1.5895 3.6093 -1.6822 H 0 0 0 0 0 0 -2.3056 0.1221 -0.9001 H 0 0 0 0 0 0 -5.1421 4.6024 -0.2960 H 0 0 0 0 0 0 -6.8959 5.0237 -1.8871 H 0 0 0 0 0 0 -8.8506 1.6046 -3.6617 H 0 0 0 0 0 0 -7.2436 0.0989 -2.5280 H 0 0 0 0 0 0 -10.4279 2.9724 -3.3698 H 0 0 0 0 0 0 -11.4694 5.5564 -3.6994 H 0 0 0 0 0 0 -10.9748 4.9946 -5.2843 H 0 0 0 0 0 0 -14.1040 5.0509 -5.3142 H 0 0 0 0 0 0 -15.5826 2.7628 -4.9639 H 0 0 0 0 0 0 -13.8250 1.0000 -3.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC03854875 > 2.34164 > 0.000104939 > 1 > ZINC03854875-4442 $$$$ ZINC03854876 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -13.7159 1.9648 -3.9756 C 0 0 0 0 0 0 -12.7560 2.9378 -3.5986 O 0 0 0 0 0 0 -12.3990 3.7958 -4.6735 C 0 0 0 0 0 0 -11.3840 4.8185 -4.1562 C 0 0 0 0 0 0 -10.3165 4.1180 -3.4604 N 0 0 0 0 0 0 -9.0378 4.5005 -3.4199 C 0 0 0 0 0 0 -8.6271 5.5291 -3.9516 O 0 0 0 0 0 0 -8.1233 3.6285 -2.6086 C 0 0 0 0 0 0 -8.3341 2.2316 -2.5135 C 0 0 0 0 0 0 -7.4562 1.4310 -1.7557 C 0 0 0 0 0 0 -6.3580 2.0211 -1.1038 C 0 0 0 0 0 0 -6.1216 3.4017 -1.2139 C 0 0 0 0 0 0 -7.0074 4.2042 -1.9611 C 0 0 0 0 0 0 -5.0242 4.0052 -0.5609 N 0 0 0 0 0 0 -3.9248 3.4295 -0.0454 C 0 0 0 0 0 0 -3.1201 4.1563 0.5288 O 0 0 0 0 0 0 -3.7626 1.9736 -0.2030 C 0 0 0 0 0 0 -2.5720 1.3334 -0.2378 C 0 0 0 0 0 0 -1.2042 1.8750 -0.3502 C 0 0 0 0 0 0 -0.1750 1.2724 0.4006 C 0 0 0 0 0 0 1.1437 1.7571 0.3205 C 0 0 0 0 0 0 1.4475 2.8485 -0.5150 C 0 0 0 0 0 0 0.4281 3.4657 -1.2807 C 0 0 0 0 0 0 -0.8872 2.9683 -1.1878 C 0 0 0 0 0 0 0.6335 4.5320 -2.1293 O 0 0 0 0 0 0 1.9337 5.0987 -2.1891 C 0 0 0 0 0 0 -5.2751 1.0386 -0.1383 S 0 0 0 0 0 0 -13.9542 1.3333 -3.1196 H 0 0 0 0 0 0 -14.6412 2.4326 -4.3148 H 0 0 0 0 0 0 -13.3366 1.3222 -4.7714 H 0 0 0 0 0 0 -13.2781 4.3075 -5.0690 H 0 0 0 0 0 0 -11.9631 3.2131 -5.4871 H 0 0 0 0 0 0 -11.8620 5.5060 -3.4576 H 0 0 0 0 0 0 -10.9998 5.4172 -4.9845 H 0 0 0 0 0 0 -10.5944 3.2879 -2.9585 H 0 0 0 0 0 0 -9.1633 1.7618 -3.0227 H 0 0 0 0 0 0 -7.6228 0.3667 -1.6751 H 0 0 0 0 0 0 -6.8362 5.2683 -2.0501 H 0 0 0 0 0 0 -5.0349 5.0085 -0.4780 H 0 0 0 0 0 0 -2.6144 0.2554 -0.2828 H 0 0 0 0 0 0 -0.3969 0.4376 1.0496 H 0 0 0 0 0 0 1.9242 1.2915 0.9038 H 0 0 0 0 0 0 2.4694 3.1924 -0.5511 H 0 0 0 0 0 0 -1.6589 3.4398 -1.7769 H 0 0 0 0 0 0 2.6641 4.3806 -2.5638 H 0 0 0 0 0 0 1.9248 5.9470 -2.8734 H 0 0 0 0 0 0 2.2537 5.4660 -1.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03854876 > 6.50524 > 5.49503e-05 > 1 > ZINC03854876-4443 $$$$ ZINC03854877 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 14.1199 -7.0188 8.4752 C 0 0 0 0 0 0 13.7120 -6.3682 7.2810 O 0 0 0 0 0 0 12.3730 -6.3882 6.9554 C 0 0 0 0 0 0 11.3665 -6.9815 7.7559 C 0 0 0 0 0 0 10.0221 -6.9503 7.3405 C 0 0 0 0 0 0 9.6691 -6.3301 6.1279 C 0 0 0 0 0 0 10.6581 -5.7355 5.3143 C 0 0 0 0 0 0 12.0017 -5.7716 5.7436 C 0 0 0 0 0 0 10.3484 -5.0720 4.0320 C 0 0 0 0 0 0 9.4363 -5.3726 3.0792 C 0 0 0 0 0 0 8.6540 -6.6204 3.0256 C 0 0 0 0 0 0 9.0183 -7.6880 3.5083 O 0 0 0 0 0 0 7.4574 -6.5945 2.4141 N 0 0 0 0 0 0 6.8177 -5.5216 1.7554 C 0 0 0 0 0 0 5.4378 -5.6038 1.4800 C 0 0 0 0 0 0 4.7754 -4.5467 0.8172 C 0 0 0 0 0 0 5.5191 -3.4152 0.4030 C 0 0 0 0 0 0 6.9010 -3.3379 0.6682 C 0 0 0 0 0 0 7.5437 -4.3922 1.3423 C 0 0 0 0 0 0 9.2657 -4.3183 1.6554 S 0 0 0 0 0 0 3.3073 -4.6632 0.5245 C 0 0 0 0 0 0 2.7770 -5.7603 0.3673 O 0 0 0 0 0 0 2.6266 -3.5147 0.5146 N 0 0 0 0 0 0 1.1991 -3.3837 0.2777 C 0 0 0 0 0 0 0.9480 -2.0712 -0.4713 C 0 0 1 0 0 0 1.3963 -2.1122 -1.4665 H 0 0 0 0 0 0 -0.5220 -1.6684 -0.5814 C 0 0 0 0 0 0 -0.4870 -0.1446 -0.5671 C 0 0 0 0 0 0 0.9791 0.2013 -0.2988 C 0 0 0 0 0 0 1.5291 -0.9904 0.2422 O 0 0 0 0 0 0 13.6649 -6.5600 9.3540 H 0 0 0 0 0 0 13.8755 -8.0817 8.4535 H 0 0 0 0 0 0 15.2011 -6.9316 8.5808 H 0 0 0 0 0 0 11.5985 -7.4673 8.6908 H 0 0 0 0 0 0 9.2578 -7.4060 7.9523 H 0 0 0 0 0 0 8.6316 -6.3134 5.8300 H 0 0 0 0 0 0 12.7710 -5.3244 5.1314 H 0 0 0 0 0 0 10.8915 -4.1500 3.8866 H 0 0 0 0 0 0 6.9555 -7.4660 2.4628 H 0 0 0 0 0 0 4.8725 -6.4758 1.7794 H 0 0 0 0 0 0 5.0428 -2.6062 -0.1323 H 0 0 0 0 0 0 7.4694 -2.4772 0.3471 H 0 0 0 0 0 0 3.1192 -2.6536 0.6986 H 0 0 0 0 0 0 0.6878 -3.3851 1.2410 H 0 0 0 0 0 0 0.8082 -4.2251 -0.2980 H 0 0 0 0 0 0 -1.0858 -2.0273 0.2807 H 0 0 0 0 0 0 -0.9914 -2.0732 -1.4786 H 0 0 0 0 0 0 -0.8290 0.2872 -1.5083 H 0 0 0 0 0 0 -1.1264 0.2398 0.2285 H 0 0 0 0 0 0 1.4942 0.4454 -1.2295 H 0 0 0 0 0 0 1.0955 1.0428 0.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03854877 > 25_R_30_24_27_26 > 17.0298 > 6.50927e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03854877-4444 $$$$ ZINC03854878 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -15.0519 0.7217 1.7388 C 0 0 0 0 0 0 -14.2017 1.1904 0.7028 O 0 0 0 0 0 0 -13.2667 0.3202 0.1857 C 0 0 0 0 0 0 -13.0886 -1.0137 0.6273 C 0 0 0 0 0 0 -12.1057 -1.8296 0.0362 C 0 0 0 0 0 0 -11.2916 -1.3247 -0.9945 C 0 0 0 0 0 0 -11.4515 0.0031 -1.4463 C 0 0 0 0 0 0 -12.4432 0.8092 -0.8484 C 0 0 0 0 0 0 -10.6206 0.5883 -2.5140 C 0 0 0 0 0 0 -9.2963 0.4272 -2.7410 C 0 0 0 0 0 0 -8.6979 1.0306 -3.9439 C 0 0 0 0 0 0 -9.3557 1.3820 -4.9201 O 0 0 0 0 0 0 -7.3741 1.2543 -3.9829 N 0 0 0 0 0 0 -6.4032 1.0725 -2.9763 C 0 0 0 0 0 0 -5.1461 1.6954 -3.1149 C 0 0 0 0 0 0 -4.1542 1.5381 -2.1217 C 0 0 0 0 0 0 -4.4247 0.7220 -0.9972 C 0 0 0 0 0 0 -5.6775 0.0909 -0.8644 C 0 0 0 0 0 0 -6.6605 0.2686 -1.8553 C 0 0 0 0 0 0 -8.2042 -0.5420 -1.7092 S 0 0 0 0 0 0 -2.8192 2.2019 -2.2990 C 0 0 0 0 0 0 -2.3681 2.4305 -3.4188 O 0 0 0 0 0 0 -2.2052 2.5752 -1.1738 N 0 0 0 0 0 0 -0.9214 3.2515 -1.0990 C 0 0 0 0 0 0 -0.1871 2.7664 0.1548 C 0 0 1 0 0 0 0.0574 1.7058 0.0632 H 0 0 0 0 0 0 1.0707 3.5596 0.5069 C 0 0 0 0 0 0 1.1290 3.4986 2.0288 C 0 0 0 0 0 0 -0.1753 2.8087 2.4338 C 0 0 0 0 0 0 -1.0131 2.9429 1.2956 O 0 0 0 0 0 0 -15.7325 1.5202 2.0341 H 0 0 0 0 0 0 -15.6582 -0.1218 1.4060 H 0 0 0 0 0 0 -14.4812 0.4318 2.6221 H 0 0 0 0 0 0 -13.6936 -1.4357 1.4147 H 0 0 0 0 0 0 -11.9772 -2.8482 0.3714 H 0 0 0 0 0 0 -10.5563 -1.9724 -1.4478 H 0 0 0 0 0 0 -12.5770 1.8278 -1.1821 H 0 0 0 0 0 0 -11.1826 1.1810 -3.2239 H 0 0 0 0 0 0 -7.0666 1.6975 -4.8330 H 0 0 0 0 0 0 -4.9321 2.3062 -3.9814 H 0 0 0 0 0 0 -3.6737 0.5608 -0.2370 H 0 0 0 0 0 0 -5.8822 -0.5371 -0.0095 H 0 0 0 0 0 0 -2.6568 2.3971 -0.2892 H 0 0 0 0 0 0 -1.0998 4.3264 -1.0530 H 0 0 0 0 0 0 -0.3143 3.0615 -1.9864 H 0 0 0 0 0 0 1.9614 3.1471 0.0318 H 0 0 0 0 0 0 0.9734 4.5982 0.1880 H 0 0 0 0 0 0 1.9970 2.9454 2.3891 H 0 0 0 0 0 0 1.1786 4.5056 2.4449 H 0 0 0 0 0 0 -0.0054 1.7492 2.6327 H 0 0 0 0 0 0 -0.6295 3.2524 3.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03854878 > 25_R_30_24_27_26 > 13.5047 > 8.66479e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03854878-4445 $$$$ ZINC03854879 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.9740 11.5853 14.8742 C 0 0 0 0 0 0 -3.1208 10.7724 14.0824 O 0 0 0 0 0 0 -3.6698 10.1123 13.0044 C 0 0 0 0 0 0 -5.0255 10.2204 12.6091 C 0 0 0 0 0 0 -5.4954 9.5075 11.4903 C 0 0 0 0 0 0 -4.6222 8.6827 10.7574 C 0 0 0 0 0 0 -3.2678 8.5592 11.1372 C 0 0 0 0 0 0 -2.8091 9.2814 12.2593 C 0 0 0 0 0 0 -2.3061 7.7088 10.4079 C 0 0 0 0 0 0 -2.4699 6.5112 9.8005 C 0 0 0 0 0 0 -3.6668 5.6604 9.9257 C 0 0 0 0 0 0 -4.4254 5.6693 10.8900 O 0 0 0 0 0 0 -3.9569 4.8184 8.9192 N 0 0 0 0 0 0 -3.2443 4.5809 7.7233 C 0 0 0 0 0 0 -3.8835 3.9132 6.6592 C 0 0 0 0 0 0 -3.1877 3.6478 5.4587 C 0 0 0 0 0 0 -1.8439 4.0746 5.3286 C 0 0 0 0 0 0 -1.2006 4.7301 6.3973 C 0 0 0 0 0 0 -1.9021 4.9740 7.5921 C 0 0 0 0 0 0 -1.1046 5.7647 8.9365 S 0 0 0 0 0 0 -3.8987 2.9588 4.3298 C 0 0 0 0 0 0 -5.1153 3.0591 4.1902 O 0 0 0 0 0 0 -3.1361 2.1915 3.5477 N 0 0 0 0 0 0 -3.6117 1.4096 2.4197 C 0 0 0 0 0 0 -2.4736 1.2787 1.4026 C 0 0 2 0 0 0 -2.2314 2.2571 0.9834 H 0 0 0 0 0 0 -2.7487 0.3002 0.2641 C 0 0 0 0 0 0 -1.3455 -0.1092 -0.1257 C 0 0 0 0 0 0 -0.6523 -0.1819 1.2318 C 0 0 0 0 0 0 -1.3014 0.7878 2.0515 O 0 0 0 0 0 0 -4.3940 12.4069 14.2924 H 0 0 0 0 0 0 -4.7837 11.0023 15.3151 H 0 0 0 0 0 0 -3.3990 12.0208 15.6913 H 0 0 0 0 0 0 -5.7251 10.8414 13.1465 H 0 0 0 0 0 0 -6.5303 9.5906 11.1932 H 0 0 0 0 0 0 -5.0017 8.1481 9.8997 H 0 0 0 0 0 0 -1.7767 9.1955 12.5649 H 0 0 0 0 0 0 -1.3403 8.1736 10.2756 H 0 0 0 0 0 0 -4.8199 4.3156 9.0453 H 0 0 0 0 0 0 -4.9157 3.6036 6.7506 H 0 0 0 0 0 0 -1.2977 3.9096 4.4108 H 0 0 0 0 0 0 -0.1721 5.0466 6.3016 H 0 0 0 0 0 0 -2.1506 2.1113 3.7502 H 0 0 0 0 0 0 -4.4829 1.8735 1.9528 H 0 0 0 0 0 0 -3.9218 0.4294 2.7837 H 0 0 0 0 0 0 -3.3104 0.7488 -0.5559 H 0 0 0 0 0 0 -3.3026 -0.5678 0.6248 H 0 0 0 0 0 0 -0.8848 0.6652 -0.7407 H 0 0 0 0 0 0 -1.3064 -1.0506 -0.6747 H 0 0 0 0 0 0 -0.7951 -1.1660 1.6803 H 0 0 0 0 0 0 0.4197 0.0053 1.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03854879 > 25_S_30_24_27_26 > 16.9101 > 4.92082e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03854879-4446 $$$$ ZINC03854901 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.3216 -1.2401 3.0764 C 0 0 0 0 0 0 6.4299 -1.6541 1.8979 C 0 0 0 0 0 0 5.0100 -1.0589 1.9735 C 0 0 1 0 0 0 4.5482 -1.3329 2.9250 H 0 0 0 0 0 0 4.9824 0.4700 1.8594 C 0 0 0 0 0 0 3.5852 0.7580 1.3252 C 0 0 0 0 0 0 3.3120 -0.4199 0.3876 C 0 0 0 0 0 0 3.3870 -2.7972 1.1736 C 0 0 0 0 0 0 2.8322 -3.5617 0.0549 N 0 0 0 0 0 0 3.4477 -3.7152 -1.1241 C 0 0 0 0 0 0 4.5104 -3.1447 -1.3683 O 0 0 0 0 0 0 2.8125 -4.6612 -2.0985 C 0 0 0 0 0 0 1.4060 -4.8125 -2.1663 C 0 0 0 0 0 0 0.8329 -5.6988 -3.1002 C 0 0 0 0 0 0 1.6593 -6.4237 -3.9780 C 0 0 0 0 0 0 3.0537 -6.2604 -3.9404 C 0 0 0 0 0 0 3.6291 -5.3841 -2.9974 C 0 0 0 0 0 0 3.8917 -6.9840 -4.8168 N 0 0 0 0 0 0 3.5759 -7.6333 -5.9503 C 0 0 0 0 0 0 4.4833 -8.2227 -6.5264 O 0 0 0 0 0 0 2.1786 -7.5876 -6.4160 C 0 0 0 0 0 0 1.7890 -7.7250 -7.7040 C 0 0 0 0 0 0 2.5770 -7.7393 -8.9520 C 0 0 0 0 0 0 3.7143 -6.9232 -9.1502 C 0 0 0 0 0 0 4.4311 -6.9735 -10.3618 C 0 0 0 0 0 0 4.0168 -7.8398 -11.3906 C 0 0 0 0 0 0 2.8847 -8.6548 -11.2046 C 0 0 0 0 0 0 2.1705 -8.6028 -9.9917 C 0 0 0 0 0 0 0.9563 -7.5465 -5.1226 S 0 0 0 0 0 0 8.3045 -1.7080 3.0017 H 0 0 0 0 0 0 7.4811 -0.1614 3.1053 H 0 0 0 0 0 0 6.8907 -1.5401 4.0325 H 0 0 0 0 0 0 6.3777 -2.7438 1.8800 H 0 0 0 0 0 0 6.9152 -1.3618 0.9647 H 0 0 0 0 0 0 5.7295 0.8187 1.1435 H 0 0 0 0 0 0 5.1801 0.9697 2.8096 H 0 0 0 0 0 0 3.5137 1.7250 0.8240 H 0 0 0 0 0 0 2.8669 0.7590 2.1473 H 0 0 0 0 0 0 2.2479 -0.6582 0.3408 H 0 0 0 0 0 0 3.6312 -0.1741 -0.6270 H 0 0 0 0 0 0 4.0539 -3.4814 1.7019 H 0 0 0 0 0 0 2.5820 -2.5690 1.8744 H 0 0 0 0 0 0 1.9985 -4.1132 0.2104 H 0 0 0 0 0 0 0.7470 -4.2524 -1.5192 H 0 0 0 0 0 0 -0.2397 -5.8244 -3.1500 H 0 0 0 0 0 0 4.7030 -5.2583 -2.9659 H 0 0 0 0 0 0 4.8747 -7.0185 -4.6018 H 0 0 0 0 0 0 0.7227 -7.7456 -7.8738 H 0 0 0 0 0 0 4.0457 -6.2491 -8.3756 H 0 0 0 0 0 0 5.3012 -6.3488 -10.5004 H 0 0 0 0 0 0 4.5676 -7.8814 -12.3193 H 0 0 0 0 0 0 2.5656 -9.3235 -11.9909 H 0 0 0 0 0 0 1.3068 -9.2384 -9.8601 H 0 0 0 0 0 0 4.1456 -1.5501 0.8702 N 0 3 2 0 0 0 4.7603 -1.7906 0.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 54 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03854901 > 3_S_54_5_2_4 > 54_S_8_3_7_55 > 57.6618 > 8.91241e-05 > 1 > 3_S_54_5_2_4 > 54_S_8_3_7_55 > 3_S_54_5_2_4 > 54_S_8_3_7_55 > ZINC03854901-4447 $$$$ ZINC03854911 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5080 -0.1530 0.0286 C 0 0 0 0 0 0 0.2994 1.3473 0.0220 C 0 0 0 0 0 0 -0.8505 1.9042 0.6157 C 0 0 0 0 0 0 -1.0468 3.2986 0.6096 C 0 0 0 0 0 0 -0.0966 4.1559 0.0067 C 0 0 0 0 0 0 1.0587 3.5885 -0.5800 C 0 0 0 0 0 0 1.2546 2.1939 -0.5745 C 0 0 0 0 0 0 -0.2608 5.5725 0.0108 N 0 0 0 0 0 0 -1.4093 6.2924 -0.0322 C 0 0 0 0 0 0 -2.5572 5.8452 -0.0816 O 0 0 0 0 0 0 -1.0018 7.6946 -0.0113 C 0 0 0 0 0 0 -1.8412 8.7520 -0.0529 C 0 0 0 0 0 0 -3.2242 8.7024 -0.1312 N 0 0 0 0 0 0 -4.0144 9.8448 -0.0739 N 0 0 0 0 0 0 -5.3331 9.7601 0.1439 C 0 0 0 0 0 0 -5.9177 8.6864 0.2819 O 0 0 0 0 0 0 -6.0840 11.0616 0.1309 C 0 0 0 0 0 0 -5.5014 12.2499 0.6337 C 0 0 0 0 0 0 -6.2298 13.4567 0.6280 C 0 0 0 0 0 0 -7.5462 13.4854 0.1306 C 0 0 0 0 0 0 -8.1384 12.3054 -0.3560 C 0 0 0 0 0 0 -7.4119 11.0979 -0.3505 C 0 0 0 0 0 0 -8.5246 15.1165 0.1240 Br 0 0 0 0 0 0 0.4366 7.7134 0.0642 C 0 0 0 0 0 0 1.2315 8.7918 0.1667 C 0 0 0 0 0 0 0.8494 6.4114 0.0417 N 0 0 0 0 0 0 1.6337 6.1231 0.6088 H 0 0 0 0 0 0 1.0380 -0.4556 0.9319 H 0 0 0 0 0 0 -0.4471 -0.6783 -0.0018 H 0 0 0 0 0 0 1.0921 -0.4699 -0.8359 H 0 0 0 0 0 0 -1.5896 1.2664 1.0790 H 0 0 0 0 0 0 -1.9345 3.6999 1.0770 H 0 0 0 0 0 0 1.7969 4.2171 -1.0555 H 0 0 0 0 0 0 2.1395 1.7778 -1.0342 H 0 0 0 0 0 0 -1.4477 9.7570 -0.0377 H 0 0 0 0 0 0 -3.7175 7.8087 -0.0873 H 0 0 0 0 0 0 -3.5568 10.7223 -0.2626 H 0 0 0 0 0 0 -4.5005 12.2452 1.0400 H 0 0 0 0 0 0 -5.7846 14.3631 1.0115 H 0 0 0 0 0 0 -9.1518 12.3271 -0.7294 H 0 0 0 0 0 0 -7.8755 10.1922 -0.7177 H 0 0 0 0 0 0 0.8287 9.7936 0.1897 H 0 0 0 0 0 0 2.3059 8.6937 0.2243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03854911 > 60.0975 > 0.000118857 > 1 > ZINC03854911-4448 $$$$ ZINC03854923 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.5489 0.4452 1.2223 C 0 0 0 0 0 0 -0.3113 1.0382 0.5804 C 0 0 0 0 0 0 -0.1060 2.4268 0.5464 C 0 0 0 0 0 0 1.0611 2.9234 -0.0586 C 0 0 0 0 0 0 1.9957 2.0235 -0.6130 C 0 0 0 0 0 0 1.7824 0.6919 -0.5713 N 0 0 0 0 0 0 0.6684 0.2102 0.0063 C 0 0 0 0 0 0 3.1337 2.6294 -1.1994 N 0 0 0 0 0 0 4.2168 2.0732 -1.7718 C 0 0 0 0 0 0 4.4179 0.8688 -1.9051 O 0 0 0 0 0 0 5.2652 3.0532 -2.3157 C 0 0 0 0 0 0 5.2801 4.4647 -1.7386 C 0 0 0 0 0 0 5.7128 4.7148 -0.4883 C 0 0 0 0 0 0 4.8281 5.4459 -2.6087 N 0 0 0 0 0 0 4.7639 6.7937 -2.2614 N 0 0 0 0 0 0 4.1857 7.6935 -3.0622 C 0 0 0 0 0 0 3.6570 7.4143 -4.1427 O 0 0 0 0 0 0 4.2215 9.1508 -2.5418 C 0 0 0 0 0 0 4.7514 9.4109 -1.4591 O 0 0 0 0 0 0 3.6384 10.0165 -3.3853 N 0 0 0 0 0 0 3.4767 11.4289 -3.3069 C 0 0 0 0 0 0 3.7059 12.1556 -2.1130 C 0 0 0 0 0 0 3.5115 13.5473 -2.0752 C 0 0 0 0 0 0 3.0775 14.2268 -3.2254 C 0 0 0 0 0 0 2.8378 13.5215 -4.4186 C 0 0 0 0 0 0 3.0409 12.1179 -4.4704 C 0 0 0 0 0 0 2.7885 11.3435 -5.7614 C 0 0 0 0 0 0 2.2860 14.4156 -5.7917 Cl 0 0 0 0 0 0 -1.3632 0.2365 2.2762 H 0 0 0 0 0 0 -2.3938 1.1306 1.1497 H 0 0 0 0 0 0 -1.8295 -0.4883 0.7327 H 0 0 0 0 0 0 -0.8290 3.1044 0.9766 H 0 0 0 0 0 0 1.2249 3.9900 -0.0886 H 0 0 0 0 0 0 0.5576 -0.8643 0.0095 H 0 0 0 0 0 0 3.1525 3.6345 -1.1707 H 0 0 0 0 0 0 6.2497 2.6112 -2.1541 H 0 0 0 0 0 0 5.1392 3.0901 -3.3985 H 0 0 0 0 0 0 5.7367 5.7066 -0.0622 H 0 0 0 0 0 0 6.0609 3.9087 0.1434 H 0 0 0 0 0 0 4.5358 5.2291 -3.5585 H 0 0 0 0 0 0 5.2099 7.0830 -1.4003 H 0 0 0 0 0 0 3.3021 9.5602 -4.2234 H 0 0 0 0 0 0 4.0251 11.6695 -1.2036 H 0 0 0 0 0 0 3.6901 14.0923 -1.1597 H 0 0 0 0 0 0 2.9221 15.2955 -3.1941 H 0 0 0 0 0 0 1.8620 10.7746 -5.6816 H 0 0 0 0 0 0 2.7093 11.9856 -6.6368 H 0 0 0 0 0 0 3.6048 10.6504 -5.9654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03854923 > -19.5741 > 6.58105e-05 > 1 > ZINC03854923-4449 $$$$ ZINC03854934 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.9025 -11.0849 -0.9167 C 0 0 0 0 0 0 4.7792 -10.4161 -0.1504 C 0 0 0 0 0 0 4.0834 -11.1254 0.8492 C 0 0 0 0 0 0 3.0407 -10.5047 1.5646 C 0 0 0 0 0 0 2.6815 -9.1647 1.2841 C 0 0 0 0 0 0 3.3872 -8.4568 0.2866 C 0 0 0 0 0 0 4.4291 -9.0790 -0.4272 C 0 0 0 0 0 0 2.9195 -6.6513 -0.1147 Br 0 0 0 0 0 0 1.6825 -8.4934 1.9491 O 0 0 0 0 0 0 0.6553 -9.2542 2.5867 C 0 0 0 0 0 0 -0.5600 -8.3467 2.8016 C 0 0 0 0 0 0 -1.6378 -8.8016 3.1819 O 0 0 0 0 0 0 -0.3788 -7.0507 2.5317 N 0 0 0 0 0 0 -1.4277 -6.1394 2.4815 N 0 0 0 0 0 0 -1.4255 -5.0554 1.6109 C 0 0 0 0 0 0 -0.3614 -4.7569 0.8221 C 0 0 0 0 0 0 -0.2864 -3.6467 -0.1208 C 0 0 0 0 0 0 -1.0866 -2.7197 -0.2191 O 0 0 0 0 0 0 0.8194 -3.7569 -0.8770 N 0 0 0 0 0 0 1.2939 -2.9044 -1.9124 C 0 0 0 0 0 0 0.5340 -1.8808 -2.5252 C 0 0 0 0 0 0 1.1282 -1.1220 -3.5482 C 0 0 0 0 0 0 2.4498 -1.4099 -3.9243 C 0 0 0 0 0 0 3.1794 -2.3867 -3.3544 N 0 0 0 0 0 0 2.6079 -3.1105 -2.3749 C 0 0 0 0 0 0 -2.7345 -4.2824 1.6395 C 0 0 0 0 0 0 6.8488 -10.9516 -0.3917 H 0 0 0 0 0 0 5.7180 -12.1543 -1.0248 H 0 0 0 0 0 0 6.0022 -10.6600 -1.9161 H 0 0 0 0 0 0 4.3488 -12.1488 1.0751 H 0 0 0 0 0 0 2.5350 -11.0705 2.3325 H 0 0 0 0 0 0 4.9556 -8.5220 -1.1883 H 0 0 0 0 0 0 1.0007 -9.6346 3.5485 H 0 0 0 0 0 0 0.3446 -10.0991 1.9698 H 0 0 0 0 0 0 0.5247 -6.7198 2.2247 H 0 0 0 0 0 0 -2.2775 -6.4273 2.9568 H 0 0 0 0 0 0 0.5107 -5.3859 0.8888 H 0 0 0 0 0 0 1.4138 -4.5434 -0.6613 H 0 0 0 0 0 0 -0.4862 -1.6644 -2.2502 H 0 0 0 0 0 0 0.5776 -0.3326 -4.0372 H 0 0 0 0 0 0 2.9325 -0.8439 -4.7074 H 0 0 0 0 0 0 3.2251 -3.8855 -1.9436 H 0 0 0 0 0 0 -3.1835 -4.2560 0.6458 H 0 0 0 0 0 0 -3.4639 -4.7222 2.3205 H 0 0 0 0 0 0 -2.5613 -3.2542 1.9600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03854934 > -22.3522 > 0.000170019 > 1 > ZINC03854934-4450 $$$$ ZINC03854967 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5567 1.7738 -1.4849 C 0 0 0 0 0 0 -0.8699 2.9945 -0.8382 C 0 0 0 0 0 0 0.0431 3.5810 0.0661 C 0 0 0 0 0 0 1.2557 2.9122 0.2971 C 0 0 0 0 0 0 1.5717 1.7092 -0.3308 C 0 0 0 0 0 0 0.6718 1.1192 -1.2376 C 0 0 0 0 0 0 2.7818 1.2446 0.0275 N 0 0 0 0 0 0 3.1656 0.5111 -0.5427 H 0 0 0 0 0 0 3.5448 1.9719 0.9452 C 0 0 0 0 0 0 4.7212 1.6907 1.3997 N 0 0 0 0 0 0 5.1298 0.4435 1.0495 N 0 0 0 0 0 0 6.4004 0.0171 1.0979 C 0 0 0 0 0 0 7.3707 0.7479 1.2860 O 0 0 0 0 0 0 6.5856 -1.4421 0.7932 C 0 0 0 0 0 0 5.6716 -2.4096 1.2773 C 0 0 0 0 0 0 5.8692 -3.7767 0.9949 C 0 0 0 0 0 0 6.9864 -4.1807 0.2385 C 0 0 0 0 0 0 7.9052 -3.2286 -0.2422 C 0 0 0 0 0 0 7.7084 -1.8625 0.0445 C 0 0 0 0 0 0 7.2368 -5.9207 -0.1148 S 0 0 0 0 0 0 5.9489 -6.6150 0.0306 O 0 0 0 0 0 0 8.0295 -6.0391 -1.3471 O 0 0 0 0 0 0 8.2421 -6.4418 1.1883 N 0 0 0 0 0 0 9.6600 -6.0754 1.2387 C 0 0 0 0 0 0 9.9379 -5.7745 2.7133 C 0 0 0 0 0 0 8.9145 -6.6304 3.4549 C 0 0 0 0 0 0 7.6923 -6.6045 2.5355 C 0 0 0 0 0 0 2.5419 3.4343 1.3433 S 0 0 0 0 0 0 -1.2650 1.3390 -2.1759 H 0 0 0 0 0 0 -1.8128 3.4831 -1.0393 H 0 0 0 0 0 0 -0.1789 4.5139 0.5632 H 0 0 0 0 0 0 0.9013 0.1887 -1.7362 H 0 0 0 0 0 0 4.3983 -0.2125 0.8395 H 0 0 0 0 0 0 4.8253 -2.1151 1.8816 H 0 0 0 0 0 0 5.1764 -4.5223 1.3585 H 0 0 0 0 0 0 8.7551 -3.5525 -0.8257 H 0 0 0 0 0 0 8.4195 -1.1301 -0.3140 H 0 0 0 0 0 0 10.2517 -6.9202 0.8839 H 0 0 0 0 0 0 9.8773 -5.2219 0.5959 H 0 0 0 0 0 0 9.7532 -4.7183 2.9155 H 0 0 0 0 0 0 10.9658 -5.9962 3.0022 H 0 0 0 0 0 0 8.6977 -6.2615 4.4579 H 0 0 0 0 0 0 9.2844 -7.6528 3.5458 H 0 0 0 0 0 0 7.0512 -5.7551 2.7723 H 0 0 0 0 0 0 7.0909 -7.5127 2.5993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03854967 > 20.4997 > 0.000118331 > 1 > ZINC03854967-4451 $$$$ ZINC03854994 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 14.3026 -0.8716 -3.1343 C 0 0 0 0 0 0 13.9283 -0.0839 -1.8721 C 0 0 0 0 0 0 12.6216 0.5647 -1.9981 N 0 0 0 0 0 0 12.7212 1.9453 -2.4769 C 0 0 0 0 0 0 12.7650 2.9527 -1.3208 C 0 0 0 0 0 0 11.4384 -0.0483 -1.7023 C 0 0 0 0 0 0 11.3867 -1.4312 -1.3958 C 0 0 0 0 0 0 10.1678 -2.0653 -1.0899 C 0 0 0 0 0 0 8.9737 -1.3238 -1.0847 C 0 0 0 0 0 0 7.6868 -1.9277 -0.7726 C 0 0 0 0 0 0 6.5513 -1.2001 -0.7676 C 0 0 0 0 0 0 6.6087 0.2588 -1.0847 C 0 0 0 0 0 0 5.7001 1.1819 -1.1112 N 0 0 0 0 0 0 4.3758 0.9809 -0.9115 N 0 0 0 0 0 0 3.4959 1.9713 -0.7056 C 0 0 0 0 0 0 3.8332 3.1475 -0.5697 O 0 0 0 0 0 0 2.0737 1.5963 -0.5514 C 0 0 0 0 0 0 1.0548 2.2612 0.0814 C 0 0 0 0 0 0 -0.2011 1.5900 -0.0126 C 0 0 0 0 0 0 -0.1279 0.4248 -0.7311 C 0 0 0 0 0 0 1.4894 0.1341 -1.3157 S 0 0 0 0 0 0 7.8437 0.8177 -1.3890 O 0 0 0 0 0 0 8.9921 0.0512 -1.3849 C 0 0 0 0 0 0 10.2184 0.6747 -1.6904 C 0 0 0 0 0 0 5.2610 -1.8103 -0.4542 C 0 0 0 0 0 0 4.2112 -1.6835 -1.0723 O 0 0 0 0 0 0 5.3077 -2.6263 0.5943 N 0 0 0 0 0 0 15.2771 -1.3460 -3.0187 H 0 0 0 0 0 0 13.5767 -1.6542 -3.3532 H 0 0 0 0 0 0 14.3551 -0.2171 -4.0045 H 0 0 0 0 0 0 14.6959 0.6673 -1.6784 H 0 0 0 0 0 0 13.9477 -0.7318 -0.9953 H 0 0 0 0 0 0 13.6189 2.0611 -3.0866 H 0 0 0 0 0 0 11.8966 2.1734 -3.1531 H 0 0 0 0 0 0 12.8383 3.9721 -1.7000 H 0 0 0 0 0 0 11.8716 2.8951 -0.6993 H 0 0 0 0 0 0 13.6273 2.7766 -0.6776 H 0 0 0 0 0 0 12.2775 -2.0388 -1.3964 H 0 0 0 0 0 0 10.1580 -3.1211 -0.8637 H 0 0 0 0 0 0 7.6733 -2.9885 -0.5674 H 0 0 0 0 0 0 4.0622 0.0112 -0.9699 H 0 0 0 0 0 0 1.1796 3.2007 0.6005 H 0 0 0 0 0 0 -1.0998 1.9857 0.4389 H 0 0 0 0 0 0 -0.9190 -0.2738 -0.9638 H 0 0 0 0 0 0 10.1921 1.7303 -1.9079 H 0 0 0 0 0 0 6.1607 -2.7339 1.1184 H 0 0 0 0 0 0 4.4625 -3.1081 0.8590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 24 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 23 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854994 > 5.39279 > 5.95034e-05 > 1 > ZINC03854994-4452 $$$$ ZINC03855034 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.9302 -0.5649 1.1114 C 0 0 0 0 0 0 -0.8559 0.1495 1.7061 O 0 0 0 0 0 0 0.1760 0.5661 0.8965 C 0 0 0 0 0 0 0.2432 0.3311 -0.4993 C 0 0 0 0 0 0 1.3418 0.7966 -1.2483 C 0 0 0 0 0 0 2.3978 1.5035 -0.6394 C 0 0 0 0 0 0 2.3162 1.7321 0.7644 C 0 0 0 0 0 0 1.2228 1.2707 1.5200 C 0 0 0 0 0 0 3.7359 2.6275 1.3012 S 0 0 0 0 0 0 4.3117 2.6223 -0.3687 C 0 0 0 0 0 0 3.5285 2.0107 -1.2665 N 0 0 0 0 0 0 5.5422 3.2439 -0.6940 N 0 0 0 0 0 0 6.1724 3.3664 -1.8754 C 0 0 0 0 0 0 5.7589 2.9299 -2.9464 O 0 0 0 0 0 0 7.5072 4.1123 -1.8552 C 0 0 0 0 0 0 8.0244 4.7302 -0.2134 S 0 0 0 0 0 0 9.5434 5.4813 -0.6781 C 0 0 0 0 0 0 10.3249 6.0969 0.2103 N 0 0 0 0 0 0 10.1415 6.1817 1.1959 H 0 0 0 0 0 0 11.4386 6.5805 -0.4521 C 0 0 0 0 0 0 11.2623 6.2102 -1.7676 C 0 0 0 0 0 0 10.0571 5.5158 -1.9020 N 0 0 0 0 0 0 12.5049 7.3053 0.2359 C 0 0 0 0 0 0 12.3327 7.8007 1.5505 C 0 0 0 0 0 0 13.3722 8.4953 2.1989 C 0 0 0 0 0 0 14.5983 8.7042 1.5422 C 0 0 0 0 0 0 14.7819 8.2182 0.2352 C 0 0 0 0 0 0 13.7415 7.5246 -0.4122 C 0 0 0 0 0 0 -1.5878 -1.4964 0.6588 H 0 0 0 0 0 0 -2.6600 -0.8214 1.8793 H 0 0 0 0 0 0 -2.4419 0.0372 0.3593 H 0 0 0 0 0 0 -0.5360 -0.2045 -1.0199 H 0 0 0 0 0 0 1.3920 0.6170 -2.3111 H 0 0 0 0 0 0 1.1830 1.4560 2.5824 H 0 0 0 0 0 0 6.0369 3.6685 0.0761 H 0 0 0 0 0 0 8.2756 3.4435 -2.2445 H 0 0 0 0 0 0 7.4377 4.9517 -2.5480 H 0 0 0 0 0 0 11.9010 6.3887 -2.6204 H 0 0 0 0 0 0 11.4015 7.6654 2.0792 H 0 0 0 0 0 0 13.2286 8.8713 3.2016 H 0 0 0 0 0 0 15.3959 9.2372 2.0389 H 0 0 0 0 0 0 15.7225 8.3772 -0.2723 H 0 0 0 0 0 0 13.9079 7.1584 -1.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03855034 > -30.3053 > 9.33164e-05 > 1 > ZINC03855034-4453 $$$$ ZINC03855034 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7010 3.7427 0.5791 C 0 0 0 0 0 0 0.0610 2.5525 0.4322 O 0 0 0 0 0 0 1.4263 2.6615 0.3049 C 0 0 0 0 0 0 2.1369 3.8869 0.3245 C 0 0 0 0 0 0 3.5395 3.9000 0.1880 C 0 0 0 0 0 0 4.2695 2.7055 0.0259 C 0 0 0 0 0 0 3.5408 1.4812 0.0087 C 0 0 0 0 0 0 2.1412 1.4601 0.1466 C 0 0 0 0 0 0 4.6528 0.1298 -0.1964 S 0 0 0 0 0 0 5.9747 1.2956 -0.2700 C 0 0 0 0 0 0 5.6504 2.5864 -0.1116 N 0 0 0 0 0 0 7.3144 0.8570 -0.4150 N 0 0 0 0 0 0 8.3793 1.5633 -0.8261 C 0 0 0 0 0 0 8.3453 2.7275 -1.2305 O 0 0 0 0 0 0 9.7447 0.8857 -0.7382 C 0 0 0 0 0 0 10.6846 1.3698 0.7508 S 0 0 0 0 0 0 10.9014 3.1265 0.7665 C 0 0 0 0 0 0 10.1914 4.0424 0.1075 N 0 0 0 0 0 0 9.4001 3.8178 -0.5084 H 0 0 0 0 0 0 10.6577 5.2907 0.4100 C 0 0 0 0 0 0 11.7017 5.1331 1.2886 C 0 0 0 0 0 0 10.0863 6.5331 -0.1421 C 0 0 0 0 0 0 8.8575 6.5186 -0.8457 C 0 0 0 0 0 0 8.3132 7.7045 -1.3750 C 0 0 0 0 0 0 8.9897 8.9259 -1.2096 C 0 0 0 0 0 0 10.2109 8.9579 -0.5136 C 0 0 0 0 0 0 10.7534 7.7707 0.0151 C 0 0 0 0 0 0 -0.5877 4.3987 -0.2851 H 0 0 0 0 0 0 -1.7572 3.4855 0.6598 H 0 0 0 0 0 0 -0.4246 4.2845 1.4845 H 0 0 0 0 0 0 1.6260 4.8307 0.4438 H 0 0 0 0 0 0 4.0700 4.8386 0.2037 H 0 0 0 0 0 0 1.6064 0.5220 0.1306 H 0 0 0 0 0 0 7.4659 -0.1167 -0.1989 H 0 0 0 0 0 0 9.6309 -0.1991 -0.7497 H 0 0 0 0 0 0 10.3254 1.1446 -1.6247 H 0 0 0 0 0 0 12.3392 5.8604 1.7750 H 0 0 0 0 0 0 8.3033 5.6019 -0.9902 H 0 0 0 0 0 0 7.3737 7.6789 -1.9096 H 0 0 0 0 0 0 8.5724 9.8369 -1.6165 H 0 0 0 0 0 0 10.7315 9.8973 -0.3881 H 0 0 0 0 0 0 11.6955 7.8325 0.5388 H 0 0 0 0 0 0 11.8186 3.7781 1.4900 N 0 3 0 0 0 0 12.4909 3.3243 2.0981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03855034 > -16.2687 > 0.000135241 > 1 > ZINC03855034-4454 $$$$ ZINC03855072 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3462 9.9946 -3.9052 C 0 0 0 0 0 0 -2.5376 9.0735 -4.8262 C 0 0 0 0 0 0 -2.9039 7.5944 -4.6469 C 0 0 0 0 0 0 -2.0896 6.6779 -5.5725 C 0 0 0 0 0 0 -2.4426 5.2614 -5.3945 N 0 0 0 0 0 0 -1.8643 4.5364 -4.3510 C 0 0 0 0 0 0 -0.9550 4.8896 -3.3528 C 0 0 0 0 0 0 -0.5864 3.8730 -2.4408 C 0 0 0 0 0 0 -1.1231 2.5738 -2.5541 C 0 0 0 0 0 0 -2.0346 2.2180 -3.5675 C 0 0 0 0 0 0 -2.3947 3.2288 -4.4536 C 0 0 0 0 0 0 -3.2890 4.4700 -6.1109 C 0 0 0 0 0 0 -4.2375 4.9817 -7.5063 S 0 0 0 0 0 0 -5.1967 3.5624 -8.1177 C 0 0 0 0 0 0 -4.2808 2.5492 -8.7921 C 0 0 0 0 0 0 -3.6552 2.9108 -10.0055 C 0 0 0 0 0 0 -2.8138 2.0033 -10.6763 C 0 0 0 0 0 0 -2.5928 0.7217 -10.1399 C 0 0 0 0 0 0 -3.2107 0.3517 -8.9308 C 0 0 0 0 0 0 -4.0512 1.2576 -8.2546 C 0 0 0 0 0 0 -4.7528 0.7671 -6.7527 Cl 0 0 0 0 0 0 -0.6420 1.3097 -1.3908 S 0 0 0 0 0 0 -1.8409 0.8514 -0.6828 O 0 0 0 0 0 0 0.5579 1.7778 -0.6896 O 0 0 0 0 0 0 -0.1586 0.0472 -2.4162 N 0 0 0 0 0 0 -3.0671 11.0380 -4.0572 H 0 0 0 0 0 0 -4.4161 9.9102 -4.0991 H 0 0 0 0 0 0 -3.1760 9.7584 -2.8544 H 0 0 0 0 0 0 -1.4739 9.2192 -4.6332 H 0 0 0 0 0 0 -2.7043 9.3707 -5.8629 H 0 0 0 0 0 0 -3.9684 7.4628 -4.8489 H 0 0 0 0 0 0 -2.7515 7.3115 -3.6048 H 0 0 0 0 0 0 -1.0174 6.8001 -5.4126 H 0 0 0 0 0 0 -2.2716 6.9428 -6.6157 H 0 0 0 0 0 0 -0.5547 5.8918 -3.2686 H 0 0 0 0 0 0 0.1107 4.0761 -1.6344 H 0 0 0 0 0 0 -2.4150 1.2048 -3.6002 H 0 0 0 0 0 0 -5.7896 3.1362 -7.3099 H 0 0 0 0 0 0 -5.9117 3.9256 -8.8572 H 0 0 0 0 0 0 -3.8237 3.8901 -10.4328 H 0 0 0 0 0 0 -2.3443 2.2875 -11.6084 H 0 0 0 0 0 0 -1.9538 0.0214 -10.6598 H 0 0 0 0 0 0 -3.0405 -0.6356 -8.5254 H 0 0 0 0 0 0 -0.2004 -0.8207 -1.8815 H 0 0 0 0 0 0 0.8036 0.2126 -2.7076 H 0 0 0 0 0 0 -3.2656 3.2346 -5.5447 N 0 3 0 0 0 0 -3.8106 2.4564 -5.8977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03855072 > -18.4715 > 0.000129856 > 1 > ZINC03855072-4455 $$$$ ZINC03855074 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -5.6306 -2.2161 0.3416 C 0 0 0 0 0 0 -4.2290 -2.0338 0.1808 C 0 0 0 0 0 0 -4.0038 -0.6842 0.1843 C 0 0 0 0 0 0 -5.1863 -0.0211 0.3309 O 0 0 0 0 0 0 -6.1634 -0.9622 0.4274 C 0 0 0 0 0 0 -2.7984 0.0776 0.0487 C 0 0 0 0 0 0 -2.5739 1.3846 -0.2156 C 0 0 0 0 0 0 -3.6909 2.3824 -0.5203 C 0 0 0 0 0 0 -3.2291 3.4866 -1.4953 C 0 0 0 0 0 0 -1.9215 4.1743 -1.0519 C 0 0 0 0 0 0 -0.9157 3.1519 -0.5582 C 0 0 0 0 0 0 -1.2141 1.9035 -0.1969 C 0 0 0 0 0 0 -0.0666 1.2894 0.2428 N 0 0 0 0 0 0 1.0262 2.1677 0.1832 N 0 0 0 0 0 0 0.5450 3.4676 -0.3152 C 0 0 1 0 0 0 0.6075 4.1897 0.4995 H 0 0 0 0 0 0 1.2776 4.0116 -1.5101 C 0 0 0 0 0 0 2.2688 4.9421 -1.6617 C 0 0 0 0 0 0 2.5477 5.0138 -3.0548 C 0 0 0 0 0 0 1.7084 4.1177 -3.6527 C 0 0 0 0 0 0 0.9296 3.4974 -2.7259 O 0 0 0 0 0 0 2.3056 1.7667 0.3395 C 0 0 0 0 0 0 3.2452 2.5593 0.3121 O 0 0 0 0 0 0 2.5662 0.2768 0.5904 C 0 0 0 0 0 0 4.3207 -0.1901 0.7435 S 0 0 0 0 0 0 4.1089 -1.9082 1.0247 C 0 0 0 0 0 0 5.1614 -2.7266 1.1162 N 0 0 0 0 0 0 6.1356 -2.4873 1.0391 H 0 0 0 0 0 0 4.5927 -3.9178 1.3297 C 0 0 0 0 0 0 3.2614 -3.8777 1.3759 N 0 0 0 0 0 0 2.9411 -2.5457 1.1741 N 0 0 0 0 0 0 -6.1795 -3.1455 0.3858 H 0 0 0 0 0 0 -3.4743 -2.7994 0.0734 H 0 0 0 0 0 0 -7.1652 -0.5763 0.5500 H 0 0 0 0 0 0 -1.9258 -0.5288 0.2362 H 0 0 0 0 0 0 -4.0332 2.8195 0.4182 H 0 0 0 0 0 0 -4.5450 1.8795 -0.9713 H 0 0 0 0 0 0 -4.0174 4.2277 -1.6309 H 0 0 0 0 0 0 -3.0677 3.0340 -2.4751 H 0 0 0 0 0 0 -2.1141 4.8820 -0.2455 H 0 0 0 0 0 0 -1.4961 4.7386 -1.8825 H 0 0 0 0 0 0 -0.1188 0.6288 1.0057 H 0 0 0 0 0 0 2.7436 5.4904 -0.8611 H 0 0 0 0 0 0 3.2767 5.6349 -3.5544 H 0 0 0 0 0 0 1.5448 3.8067 -4.6745 H 0 0 0 0 0 0 2.0526 -0.0114 1.5074 H 0 0 0 0 0 0 2.1291 -0.2947 -0.2292 H 0 0 0 0 0 0 5.1557 -4.8318 1.4545 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC03855074 > 15_R_14_17_11_16 > 4.74937 > 6.30582e-05 > 1 > 15_R_14_17_11_16 > 15_R_14_17_11_16 > ZINC03855074-4456 $$$$ ZINC03855112 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3713 -3.4163 -1.5393 C 0 0 0 0 0 0 7.0925 -3.6863 -2.8291 C 0 0 0 0 0 0 8.1480 -3.7531 -3.8575 C 0 0 0 0 0 0 7.9284 -3.2257 -5.1488 C 0 0 0 0 0 0 8.9381 -3.2795 -6.1289 C 0 0 0 0 0 0 10.1946 -3.8560 -5.8406 C 0 0 0 0 0 0 10.4167 -4.3759 -4.5458 C 0 0 0 0 0 0 9.4062 -4.3225 -3.5663 C 0 0 0 0 0 0 11.1590 -3.9067 -6.7894 N 0 0 0 0 0 0 12.5966 -3.8798 -6.5148 C 0 0 0 0 0 0 13.2696 -5.1825 -6.9861 C 0 0 0 0 0 0 13.0143 -5.3749 -8.3747 O 0 0 0 0 0 0 11.6185 -5.4788 -8.6440 C 0 0 0 0 0 0 10.8911 -4.1931 -8.1998 C 0 0 0 0 0 0 5.8182 -3.9710 -3.2935 N 0 0 0 0 0 0 4.6912 -3.9549 -2.4809 N 0 0 0 0 0 0 3.4655 -4.1304 -2.9864 C 0 0 0 0 0 0 3.2794 -4.3431 -4.1862 O 0 0 0 0 0 0 2.2832 -4.0865 -2.0076 C 0 0 0 0 0 0 2.4365 -3.0232 -0.9454 C 0 0 0 0 0 0 1.7656 -1.8282 -0.8487 C 0 0 0 0 0 0 2.2462 -1.2231 0.3004 N 0 0 0 0 0 0 2.0266 -0.0574 0.9698 C 0 0 0 0 0 0 2.7769 0.0944 2.1064 C 0 0 0 0 0 0 3.7817 -1.3333 2.2786 S 0 0 0 0 0 0 3.1736 -2.1074 0.8187 C 0 0 0 0 0 0 3.3261 -3.1978 0.1190 N 0 0 0 0 0 0 8.3826 -3.2116 -1.2198 H 0 0 0 0 0 0 6.6089 -3.3876 -0.7755 H 0 0 0 0 0 0 6.9855 -2.7588 -5.3923 H 0 0 0 0 0 0 8.7418 -2.8500 -7.0995 H 0 0 0 0 0 0 11.3554 -4.8427 -4.2911 H 0 0 0 0 0 0 9.5985 -4.7396 -2.5892 H 0 0 0 0 0 0 13.0332 -3.0351 -7.0494 H 0 0 0 0 0 0 12.8054 -3.7015 -5.4602 H 0 0 0 0 0 0 12.9069 -6.0373 -6.4128 H 0 0 0 0 0 0 14.3469 -5.1269 -6.8290 H 0 0 0 0 0 0 11.2048 -6.3501 -8.1336 H 0 0 0 0 0 0 11.4751 -5.6404 -9.7125 H 0 0 0 0 0 0 9.8241 -4.3114 -8.3882 H 0 0 0 0 0 0 11.2256 -3.3487 -8.8038 H 0 0 0 0 0 0 5.6510 -4.2204 -4.2629 H 0 0 0 0 0 0 4.8318 -3.7602 -1.4963 H 0 0 0 0 0 0 2.1876 -5.0711 -1.5495 H 0 0 0 0 0 0 1.3685 -3.9268 -2.5789 H 0 0 0 0 0 0 1.0155 -1.3600 -1.4677 H 0 0 0 0 0 0 1.3067 0.6488 0.5835 H 0 0 0 0 0 0 2.8163 0.9006 2.8264 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03855112 > 34.7114 > 0.000136082 > 1 > ZINC03855112-4457 $$$$ ZINC03855112 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.9595 -6.3342 -2.7524 C 0 0 0 0 0 0 7.0135 -5.1579 -3.4057 C 0 0 0 0 0 0 8.1415 -4.8129 -4.2906 C 0 0 0 0 0 0 7.9161 -4.1543 -5.5192 C 0 0 0 0 0 0 8.9913 -3.8312 -6.3692 C 0 0 0 0 0 0 10.3177 -4.1593 -6.0128 C 0 0 0 0 0 0 10.5416 -4.8252 -4.7872 C 0 0 0 0 0 0 9.4657 -5.1520 -3.9392 C 0 0 0 0 0 0 11.3450 -3.8432 -6.8350 N 0 0 0 0 0 0 12.7115 -3.5657 -6.3883 C 0 0 0 0 0 0 13.6913 -4.6254 -6.9265 C 0 0 0 0 0 0 13.6135 -4.6641 -8.3484 O 0 0 0 0 0 0 12.3051 -5.0062 -8.7973 C 0 0 0 0 0 0 11.2810 -3.9690 -8.2927 C 0 0 0 0 0 0 6.0667 -4.1546 -3.2720 N 0 0 0 0 0 0 4.9710 -4.2508 -2.4213 N 0 0 0 0 0 0 4.2657 -3.1605 -2.0977 C 0 0 0 0 0 0 4.5545 -2.0449 -2.5434 O 0 0 0 0 0 0 3.0677 -3.3526 -1.1465 C 0 0 0 0 0 0 2.5979 -2.0846 -0.4567 C 0 0 0 0 0 0 1.7075 -2.0673 0.6194 C 0 0 0 0 0 0 1.4927 -0.7306 0.9952 N 0 0 0 0 0 0 0.7988 0.0197 1.9002 C 0 0 0 0 0 0 0.9971 1.3785 1.7785 C 0 0 0 0 0 0 2.1155 1.6716 0.4500 S 0 0 0 0 0 0 2.2659 -0.0411 0.1175 C 0 0 0 0 0 0 7.7354 -7.0752 -2.8859 H 0 0 0 0 0 0 6.1577 -6.5959 -2.0810 H 0 0 0 0 0 0 6.9126 -3.9014 -5.8272 H 0 0 0 0 0 0 8.7861 -3.3141 -7.2945 H 0 0 0 0 0 0 11.5382 -5.1131 -4.4897 H 0 0 0 0 0 0 9.6687 -5.6607 -3.0087 H 0 0 0 0 0 0 13.0040 -2.5835 -6.7623 H 0 0 0 0 0 0 12.7781 -3.5000 -5.3025 H 0 0 0 0 0 0 13.4703 -5.6089 -6.5086 H 0 0 0 0 0 0 14.7119 -4.3766 -6.6349 H 0 0 0 0 0 0 12.0423 -6.0071 -8.4509 H 0 0 0 0 0 0 12.3018 -5.0374 -9.8870 H 0 0 0 0 0 0 10.2873 -4.2670 -8.6268 H 0 0 0 0 0 0 11.4854 -2.9967 -8.7432 H 0 0 0 0 0 0 6.2473 -3.2357 -3.6657 H 0 0 0 0 0 0 4.7593 -5.1833 -2.0968 H 0 0 0 0 0 0 3.3400 -4.1004 -0.4007 H 0 0 0 0 0 0 2.2520 -3.7829 -1.7286 H 0 0 0 0 0 0 1.2134 -2.8772 1.1436 H 0 0 0 0 0 0 0.1587 -0.4594 2.6336 H 0 0 0 0 0 0 0.5870 2.2057 2.3470 H 0 0 0 0 0 0 2.9351 -0.7706 -0.7574 N 0 3 0 0 0 0 3.5772 -0.4811 -1.4957 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 2 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03855112 > 67.1717 > 7.72553e-05 > 1 > ZINC03855112-4458 $$$$ ZINC03855121 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.1666 -0.1554 -1.6300 C 0 0 0 0 0 0 2.8815 -1.5037 -1.4423 C 0 0 0 0 0 0 2.1181 -2.6964 -1.9968 C 0 0 0 0 0 0 2.7595 -3.7218 -2.5850 C 0 0 0 0 0 0 0.7408 -2.6242 -1.8266 N 0 0 0 0 0 0 -0.1412 -3.6932 -2.1129 N 0 0 0 0 0 0 -0.4469 -4.0458 -3.4240 C 0 0 0 0 0 0 -1.0599 -5.2276 -3.5253 C 0 0 0 0 0 0 -1.3946 -5.9780 -1.9827 S 0 0 0 0 0 0 -0.6919 -4.5313 -1.1268 C 0 0 0 0 0 0 -0.7545 -4.3676 0.1609 N 0 0 0 0 0 0 -0.3292 -3.1842 0.7632 C 0 0 0 0 0 0 0.9042 -3.1461 1.4442 C 0 0 0 0 0 0 1.3562 -1.9464 2.0263 C 0 0 0 0 0 0 0.5713 -0.7784 1.9424 C 0 0 0 0 0 0 -0.6745 -0.8197 1.2839 C 0 0 0 0 0 0 -1.1265 -2.0200 0.7033 C 0 0 0 0 0 0 1.0665 0.5138 2.5573 C 0 0 0 0 0 0 -0.0159 -3.2569 -4.5976 C 0 0 0 0 0 0 -0.2556 -1.8656 -4.6486 C 0 0 0 0 0 0 0.1405 -1.1156 -5.7733 C 0 0 0 0 0 0 0.7827 -1.7503 -6.8519 C 0 0 0 0 0 0 1.0052 -3.1452 -6.8107 C 0 0 0 0 0 0 0.6013 -3.9011 -5.6924 C 0 0 0 0 0 0 1.6078 -3.7704 -7.9219 N 0 0 0 0 0 0 2.1585 -3.0756 -8.9216 C 0 0 0 0 0 0 2.6316 -3.6308 -9.9087 O 0 0 0 0 0 0 2.2142 -1.5437 -8.7649 C 0 0 0 0 0 0 1.1451 -1.0193 -7.9602 O 0 0 0 0 0 0 1.2509 -0.0946 -1.0418 H 0 0 0 0 0 0 2.8083 0.6660 -1.3113 H 0 0 0 0 0 0 1.9110 0.0108 -2.6772 H 0 0 0 0 0 0 3.0887 -1.6785 -0.3858 H 0 0 0 0 0 0 3.8520 -1.4483 -1.9378 H 0 0 0 0 0 0 3.8351 -3.7197 -2.6839 H 0 0 0 0 0 0 2.2356 -4.5804 -2.9756 H 0 0 0 0 0 0 0.4092 -1.9579 -1.1383 H 0 0 0 0 0 0 -1.3519 -5.7154 -4.4428 H 0 0 0 0 0 0 1.5148 -4.0355 1.5036 H 0 0 0 0 0 0 2.3104 -1.9286 2.5324 H 0 0 0 0 0 0 -1.2901 0.0661 1.2237 H 0 0 0 0 0 0 -2.0844 -2.0458 0.2039 H 0 0 0 0 0 0 1.7012 1.0473 1.8494 H 0 0 0 0 0 0 0.2337 1.1624 2.8304 H 0 0 0 0 0 0 1.6472 0.3160 3.4588 H 0 0 0 0 0 0 -0.7422 -1.3701 -3.8211 H 0 0 0 0 0 0 -0.0451 -0.0523 -5.8087 H 0 0 0 0 0 0 0.7763 -4.9663 -5.6634 H 0 0 0 0 0 0 1.6204 -4.7749 -7.9832 H 0 0 0 0 0 0 3.1693 -1.2695 -8.3163 H 0 0 0 0 0 0 2.1756 -1.0778 -9.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03855121 > 14.7351 > 0.000114321 > 1 > ZINC03855121-4459 $$$$ ZINC03855122 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.3678 2.8730 4.6266 C 0 0 0 0 0 0 -0.2259 1.5293 4.0003 C 0 0 0 0 0 0 0.9414 1.1049 3.5017 N 0 0 0 0 0 0 0.7953 -0.1756 2.9797 C 0 0 0 0 0 0 1.7989 -0.9513 2.3654 C 0 0 0 0 0 0 1.5263 -2.2415 1.8731 C 0 0 0 0 0 0 0.2344 -2.7964 1.9895 C 0 0 0 0 0 0 -0.7907 -2.0299 2.5941 C 0 0 0 0 0 0 -0.5066 -0.7414 3.0821 C 0 0 0 0 0 0 -1.5853 0.4053 3.8706 S 0 0 0 0 0 0 0.0326 -4.0990 1.4545 N 0 0 0 0 0 0 -0.9871 -4.9516 1.6519 C 0 0 0 0 0 0 -1.9230 -4.7586 2.4247 O 0 0 0 0 0 0 -0.7900 -6.1782 0.8964 C 0 0 0 0 0 0 -1.7458 -6.7665 0.1396 C 0 0 0 0 0 0 -3.0564 -6.1899 -0.1138 C 0 0 0 0 0 0 -3.2421 -5.0420 -0.5115 O 0 0 0 0 0 0 -4.0243 -7.1047 0.0650 N 0 0 0 0 0 0 -5.4335 -6.9631 -0.0683 C 0 0 0 0 0 0 -6.2002 -8.1457 -0.1304 C 0 0 0 0 0 0 -7.6016 -8.0858 -0.2469 C 0 0 0 0 0 0 -8.2793 -6.8511 -0.2975 C 0 0 0 0 0 0 -7.4966 -5.6648 -0.2230 C 0 0 0 0 0 0 -6.0954 -5.7124 -0.1070 C 0 0 0 0 0 0 -8.5531 -4.2581 -0.2960 S 0 0 0 0 0 0 -9.9344 -5.3557 -0.4222 C 0 0 0 0 0 0 -9.6525 -6.6639 -0.4104 N 0 0 0 0 0 0 -11.3331 -4.8569 -0.5341 C 0 0 0 0 0 0 -0.1414 3.6501 3.8966 H 0 0 0 0 0 0 -1.3852 3.0184 4.9894 H 0 0 0 0 0 0 0.3206 2.9676 5.4664 H 0 0 0 0 0 0 2.7886 -0.5321 2.2789 H 0 0 0 0 0 0 2.3250 -2.8017 1.4090 H 0 0 0 0 0 0 -1.8008 -2.4005 2.6895 H 0 0 0 0 0 0 0.7479 -4.4325 0.8298 H 0 0 0 0 0 0 0.1680 -6.6693 0.9719 H 0 0 0 0 0 0 -1.5075 -7.7064 -0.3342 H 0 0 0 0 0 0 -3.6990 -8.0161 0.3419 H 0 0 0 0 0 0 -5.7211 -9.1135 -0.0947 H 0 0 0 0 0 0 -8.1841 -8.9918 -0.2988 H 0 0 0 0 0 0 -5.5567 -4.7784 -0.0422 H 0 0 0 0 0 0 -11.9235 -5.2102 0.3112 H 0 0 0 0 0 0 -11.3492 -3.7670 -0.5418 H 0 0 0 0 0 0 -11.7861 -5.2206 -1.4564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03855122 > -34.6046 > 6.97528e-05 > 1 > ZINC03855122-4460 $$$$ ZINC03855131 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.1537 -7.4695 -2.5163 C 0 0 0 0 0 0 7.0371 -7.6014 -1.7842 C 0 0 0 0 0 0 6.1837 -6.4474 -1.3072 C 0 0 0 0 0 0 4.8531 -6.5986 -1.8489 N 0 0 0 0 0 0 3.9093 -5.7384 -1.6185 C 0 0 0 0 0 0 3.9201 -4.5527 -0.8602 N 0 0 0 0 0 0 2.7263 -3.8331 -0.8749 C 0 0 0 0 0 0 1.7435 -4.4360 -1.5456 C 0 0 0 0 0 0 2.2307 -5.9303 -2.3041 S 0 0 0 0 0 0 2.5174 -2.5998 -0.0869 C 0 0 0 0 0 0 1.4197 -2.5046 0.7974 C 0 0 0 0 0 0 1.2399 -1.3481 1.5833 C 0 0 0 0 0 0 2.1640 -0.2897 1.5020 C 0 0 0 0 0 0 3.2435 -0.3737 0.5957 C 0 0 0 0 0 0 3.4076 -1.5116 -0.2149 C 0 0 0 0 0 0 4.1470 0.7038 0.5083 N 0 0 0 0 0 0 4.1592 1.6981 1.4000 C 0 0 0 0 0 0 4.9475 2.6349 1.3106 O 0 0 0 0 0 0 3.1771 1.5931 2.5837 C 0 0 0 0 0 0 1.9940 0.8367 2.2737 O 0 0 0 0 0 0 5.0345 -4.0740 -0.1301 N 0 0 0 0 0 0 5.1251 -4.1140 1.2527 C 0 0 0 0 0 0 4.4063 -4.9638 2.0113 C 0 0 0 0 0 0 6.0804 -3.1112 1.7902 C 0 0 0 0 0 0 6.4722 -3.1024 3.1447 C 0 0 0 0 0 0 7.3498 -2.1047 3.5997 C 0 0 0 0 0 0 7.8082 -1.1421 2.6879 C 0 0 0 0 0 0 7.3740 -1.2239 1.3571 C 0 0 0 0 0 0 6.5331 -2.1787 0.9139 N 0 0 0 0 0 0 8.5160 -6.4975 -2.8166 H 0 0 0 0 0 0 8.7189 -8.3356 -2.8273 H 0 0 0 0 0 0 6.6997 -8.5888 -1.5028 H 0 0 0 0 0 0 6.6370 -5.5079 -1.6281 H 0 0 0 0 0 0 6.1684 -6.4710 -0.2164 H 0 0 0 0 0 0 0.7291 -4.0802 -1.6420 H 0 0 0 0 0 0 0.7244 -3.3259 0.8934 H 0 0 0 0 0 0 0.4048 -1.2793 2.2648 H 0 0 0 0 0 0 4.2357 -1.5709 -0.9051 H 0 0 0 0 0 0 4.8287 0.7189 -0.2317 H 0 0 0 0 0 0 3.6901 1.1278 3.4258 H 0 0 0 0 0 0 2.8833 2.5944 2.8991 H 0 0 0 0 0 0 5.5966 -3.3301 -0.5314 H 0 0 0 0 0 0 4.4722 -4.9763 3.0872 H 0 0 0 0 0 0 3.7279 -5.6729 1.5610 H 0 0 0 0 0 0 6.1182 -3.8467 3.8398 H 0 0 0 0 0 0 7.6643 -2.0779 4.6328 H 0 0 0 0 0 0 8.4811 -0.3565 2.9989 H 0 0 0 0 0 0 7.7059 -0.5004 0.6272 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC03855131 > -29.6086 > 8.9819e-05 > 1 > ZINC03855131-4461 $$$$ ZINC03855132 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6840 7.4868 -0.5874 C 0 0 0 0 0 0 -1.1297 6.6269 0.3410 C 0 0 0 0 0 0 -2.4613 5.9123 0.2782 C 0 0 0 0 0 0 -2.2243 4.4879 0.2721 N 0 0 0 0 0 0 -3.2586 3.7163 0.1908 C 0 0 0 0 0 0 -3.1733 2.3247 0.1749 N 0 0 0 0 0 0 -4.3883 1.6506 0.1612 C 0 0 0 0 0 0 -5.4466 2.4664 0.1426 C 0 0 0 0 0 0 -5.0282 4.1647 0.0934 S 0 0 0 0 0 0 -4.5076 0.1877 0.3241 C 0 0 0 0 0 0 -3.8358 -0.6927 -0.5519 C 0 0 0 0 0 0 -3.9724 -2.0869 -0.4038 C 0 0 0 0 0 0 -4.7773 -2.6104 0.6243 C 0 0 0 0 0 0 -5.4645 -1.7306 1.4905 C 0 0 0 0 0 0 -5.3380 -0.3354 1.3396 C 0 0 0 0 0 0 -6.3046 -2.2736 2.4845 N 0 0 0 0 0 0 -6.3221 -3.5787 2.7711 C 0 0 0 0 0 0 -7.0978 -4.0468 3.5993 O 0 0 0 0 0 0 -5.2953 -4.4705 2.0468 C 0 0 0 0 0 0 -4.9311 -3.9724 0.7488 O 0 0 0 0 0 0 -1.9446 1.6474 0.3425 N 0 0 0 0 0 0 -1.0330 1.4383 -0.6829 C 0 0 0 0 0 0 -1.3268 1.6257 -1.9851 C 0 0 0 0 0 0 0.2949 0.9966 -0.1833 C 0 0 0 0 0 0 1.3078 0.5380 -1.0521 C 0 0 0 0 0 0 2.5458 0.1452 -0.5174 C 0 0 0 0 0 0 2.7375 0.2209 0.8704 C 0 0 0 0 0 0 1.6786 0.6870 1.6639 C 0 0 0 0 0 0 0.4892 1.0619 1.1571 N 0 0 0 0 0 0 -1.2721 7.7234 -1.4618 H 0 0 0 0 0 0 0.2794 7.9637 -0.4847 H 0 0 0 0 0 0 -0.5141 6.4091 1.2023 H 0 0 0 0 0 0 -3.0034 6.2279 -0.6162 H 0 0 0 0 0 0 -3.0501 6.2089 1.1487 H 0 0 0 0 0 0 -6.4814 2.1613 0.1755 H 0 0 0 0 0 0 -3.2156 -0.3006 -1.3436 H 0 0 0 0 0 0 -3.4585 -2.7560 -1.0781 H 0 0 0 0 0 0 -5.8639 0.3348 2.0037 H 0 0 0 0 0 0 -6.9269 -1.6701 2.9958 H 0 0 0 0 0 0 -5.7028 -5.4757 1.9373 H 0 0 0 0 0 0 -4.4005 -4.5515 2.6646 H 0 0 0 0 0 0 -1.4685 1.7359 1.2364 H 0 0 0 0 0 0 -2.3080 1.9514 -2.2944 H 0 0 0 0 0 0 -0.6039 1.4694 -2.7689 H 0 0 0 0 0 0 1.1544 0.4768 -2.1171 H 0 0 0 0 0 0 3.3358 -0.2093 -1.1631 H 0 0 0 0 0 0 3.6748 -0.0705 1.3202 H 0 0 0 0 0 0 1.7877 0.7591 2.7359 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC03855132 > -32.561 > 4.95499e-05 > 1 > ZINC03855132-4462 $$$$ ZINC03855177 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.1102 10.9839 -6.5418 C 0 0 0 0 0 0 -4.6388 10.7033 -6.2153 C 0 0 0 0 0 0 -4.4297 10.2881 -4.7532 C 0 0 0 0 0 0 -2.9531 10.0090 -4.4342 C 0 0 0 0 0 0 -2.7579 9.6129 -3.0318 N 0 0 0 0 0 0 -2.6709 10.5974 -2.0444 C 0 0 0 0 0 0 -2.7411 11.9903 -2.0982 C 0 0 0 0 0 0 -2.6012 12.6812 -0.8716 C 0 0 0 0 0 0 -2.4037 11.9767 0.3342 C 0 0 0 0 0 0 -2.3443 10.5705 0.3872 C 0 0 0 0 0 0 -2.4777 9.9033 -0.8262 C 0 0 0 0 0 0 -2.6290 8.3754 -2.4771 C 0 0 0 0 0 0 -2.6672 6.8409 -3.3399 S 0 0 0 0 0 0 -3.2317 5.5698 -2.1688 C 0 0 0 0 0 0 -2.1671 5.2643 -1.1640 C 0 0 0 0 0 0 -1.9632 6.0251 -0.0737 N 0 0 0 0 0 0 -0.9398 5.4671 0.6983 C 0 0 0 0 0 0 -0.4561 5.9632 1.9271 C 0 0 0 0 0 0 0.5993 5.3206 2.6058 C 0 0 0 0 0 0 1.1920 4.1683 2.0570 C 0 0 0 0 0 0 0.7289 3.6517 0.8326 C 0 0 0 0 0 0 -0.3268 4.2980 0.1648 C 0 0 0 0 0 0 -1.0964 3.8710 -1.3576 S 0 0 0 0 0 0 -2.2302 12.8692 1.8689 S 0 0 0 0 0 0 -0.9325 12.5276 2.4590 O 0 0 0 0 0 0 -2.6511 14.2544 1.6348 O 0 0 0 0 0 0 -3.4198 12.1445 2.8375 N 0 0 0 0 0 0 -6.7294 10.1019 -6.3745 H 0 0 0 0 0 0 -6.5077 11.7943 -5.9301 H 0 0 0 0 0 0 -6.2275 11.2730 -7.5870 H 0 0 0 0 0 0 -4.0472 11.5925 -6.4374 H 0 0 0 0 0 0 -4.2704 9.9176 -6.8771 H 0 0 0 0 0 0 -5.0218 9.3949 -4.5470 H 0 0 0 0 0 0 -4.8160 11.0711 -4.0999 H 0 0 0 0 0 0 -2.3271 10.8763 -4.6489 H 0 0 0 0 0 0 -2.5794 9.2022 -5.0675 H 0 0 0 0 0 0 -2.8914 12.5222 -3.0288 H 0 0 0 0 0 0 -2.6381 13.7651 -0.8376 H 0 0 0 0 0 0 -2.1891 10.0852 1.3419 H 0 0 0 0 0 0 -3.4747 4.6605 -2.7199 H 0 0 0 0 0 0 -4.1414 5.8970 -1.6644 H 0 0 0 0 0 0 -0.9050 6.8381 2.3671 H 0 0 0 0 0 0 0.9555 5.7084 3.5509 H 0 0 0 0 0 0 2.0020 3.6754 2.5808 H 0 0 0 0 0 0 1.1764 2.7638 0.4076 H 0 0 0 0 0 0 -4.3210 12.5681 2.6219 H 0 0 0 0 0 0 -3.1867 12.3362 3.8120 H 0 0 0 0 0 0 -2.4571 8.5454 -1.1436 N 0 3 0 0 0 0 -2.2999 7.7386 -0.5312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03855177 > -40.6927 > 9.02383e-05 > 1 > ZINC03855177-4463 $$$$ ZINC03855241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8380 4.3259 0.1230 C 0 0 0 0 0 0 0.6521 3.1528 -0.7282 N 0 0 0 0 0 0 -0.0993 3.4134 -1.9540 C 0 0 0 0 0 0 1.1301 1.9233 -0.4023 C 0 0 0 0 0 0 1.5754 1.6386 0.9097 C 0 0 0 0 0 0 2.0710 0.3654 1.2499 C 0 0 0 0 0 0 2.1289 -0.6627 0.2808 C 0 0 0 0 0 0 1.6961 -0.3827 -1.0307 C 0 0 0 0 0 0 1.2001 0.8912 -1.3668 C 0 0 0 0 0 0 2.6287 -1.9695 0.5338 N 0 0 0 0 0 0 2.8667 -2.5922 1.7030 C 0 0 0 0 0 0 2.6713 -2.0963 2.8085 O 0 0 0 0 0 0 3.4123 -4.0203 1.6413 C 0 0 0 0 0 0 3.5086 -4.7400 -0.0331 S 0 0 0 0 0 0 4.1788 -6.4174 0.2294 C 0 0 0 0 0 0 4.4250 -7.2992 -0.6849 N 0 0 0 0 0 0 4.9473 -8.5576 -0.3467 C 0 0 0 0 0 0 5.1722 -8.8703 0.9537 C 0 0 0 0 0 0 4.9124 -7.8923 2.0032 C 0 0 0 0 0 0 4.4279 -6.7143 1.5706 N 0 0 0 0 0 0 5.1029 -8.0853 3.2001 O 0 0 0 0 0 0 5.1451 -9.5326 -1.4421 C 0 0 0 0 0 0 5.0080 -10.9218 -1.2160 C 0 0 0 0 0 0 5.2185 -11.8378 -2.2656 C 0 0 0 0 0 0 5.5710 -11.3743 -3.5474 C 0 0 0 0 0 0 5.7120 -9.9931 -3.7800 C 0 0 0 0 0 0 5.5011 -9.0763 -2.7314 C 0 0 0 0 0 0 1.8592 4.3706 0.5042 H 0 0 0 0 0 0 0.6595 5.2569 -0.4164 H 0 0 0 0 0 0 0.1544 4.2929 0.9723 H 0 0 0 0 0 0 -0.8294 2.6237 -2.1367 H 0 0 0 0 0 0 -0.6530 4.3517 -1.9038 H 0 0 0 0 0 0 0.5741 3.4659 -2.8104 H 0 0 0 0 0 0 1.5383 2.3885 1.6843 H 0 0 0 0 0 0 2.4043 0.2100 2.2643 H 0 0 0 0 0 0 1.7356 -1.1426 -1.7969 H 0 0 0 0 0 0 0.8848 1.0616 -2.3844 H 0 0 0 0 0 0 2.7939 -2.5382 -0.2831 H 0 0 0 0 0 0 4.4062 -4.0138 2.0898 H 0 0 0 0 0 0 2.7717 -4.6454 2.2645 H 0 0 0 0 0 0 5.5572 -9.8375 1.2385 H 0 0 0 0 0 0 4.2417 -6.0345 2.2857 H 0 0 0 0 0 0 4.7268 -11.2984 -0.2441 H 0 0 0 0 0 0 5.1069 -12.8975 -2.0871 H 0 0 0 0 0 0 5.7319 -12.0775 -4.3519 H 0 0 0 0 0 0 5.9828 -9.6347 -4.7624 H 0 0 0 0 0 0 5.6161 -8.0187 -2.9196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03855241 > -30.0322 > 3.62702e-05 > 1 > ZINC03855241-4464 $$$$ ZINC03855241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9281 4.2098 0.2618 C 0 0 0 0 0 0 1.0293 3.1140 -0.6995 N 0 0 0 0 0 0 0.7133 3.4900 -2.0755 C 0 0 0 0 0 0 1.3800 1.8508 -0.3413 C 0 0 0 0 0 0 1.3800 1.4512 1.0156 C 0 0 0 0 0 0 1.7426 0.1431 1.3893 C 0 0 0 0 0 0 2.1128 -0.8049 0.4079 C 0 0 0 0 0 0 2.1231 -0.4110 -0.9449 C 0 0 0 0 0 0 1.7588 0.8974 -1.3151 C 0 0 0 0 0 0 2.5051 -2.1402 0.6967 N 0 0 0 0 0 0 2.3987 -2.8545 1.8314 C 0 0 0 0 0 0 1.9048 -2.4365 2.8755 O 0 0 0 0 0 0 2.9291 -4.2854 1.7889 C 0 0 0 0 0 0 3.4959 -4.8400 0.1444 S 0 0 0 0 0 0 3.9511 -6.5247 0.4801 C 0 0 0 0 0 0 4.2909 -7.2322 -0.5822 N 0 0 0 0 0 0 4.6448 -8.5121 -0.3765 C 0 0 0 0 0 0 4.6564 -9.0524 0.9226 C 0 0 0 0 0 0 4.2817 -8.1979 1.9626 C 0 0 0 0 0 0 3.9260 -6.9311 1.7388 N 0 0 0 0 0 0 4.2735 -8.6463 3.2461 O 0 0 0 0 0 0 5.0133 -9.2976 -1.5759 C 0 0 0 0 0 0 4.8207 -10.6988 -1.6184 C 0 0 0 0 0 0 5.1817 -11.4500 -2.7549 C 0 0 0 0 0 0 5.7448 -10.8080 -3.8728 C 0 0 0 0 0 0 5.9423 -9.4155 -3.8512 C 0 0 0 0 0 0 5.5784 -8.6709 -2.7118 C 0 0 0 0 0 0 1.7727 4.1988 0.9522 H 0 0 0 0 0 0 0.9291 5.1853 -0.2259 H 0 0 0 0 0 0 0.0082 4.1243 0.8417 H 0 0 0 0 0 0 0.0818 2.7362 -2.5478 H 0 0 0 0 0 0 0.1724 4.4356 -2.1283 H 0 0 0 0 0 0 1.6270 3.5918 -2.6623 H 0 0 0 0 0 0 1.0935 2.1369 1.7976 H 0 0 0 0 0 0 1.7309 -0.1027 2.4398 H 0 0 0 0 0 0 2.4090 -1.1100 -1.7168 H 0 0 0 0 0 0 1.7872 1.1553 -2.3621 H 0 0 0 0 0 0 2.8964 -2.6684 -0.0705 H 0 0 0 0 0 0 3.7525 -4.3675 2.4988 H 0 0 0 0 0 0 2.1401 -4.9529 2.1369 H 0 0 0 0 0 0 4.9572 -10.0731 1.0971 H 0 0 0 0 0 0 4.5575 -9.5398 3.3313 H 0 0 0 0 0 0 4.3776 -11.2079 -0.7761 H 0 0 0 0 0 0 5.0227 -12.5187 -2.7707 H 0 0 0 0 0 0 6.0211 -11.3811 -4.7464 H 0 0 0 0 0 0 6.3711 -8.9157 -4.7080 H 0 0 0 0 0 0 5.7333 -7.6011 -2.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03855241 > -138.758 > 9.64185e-05 > 1 > ZINC03855241-4465 $$$$ ZINC03855377 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8796 4.3801 0.6246 C 0 0 0 0 0 0 0.9437 3.4329 -0.4864 N 0 0 0 0 0 0 0.6217 4.0123 -1.7885 C 0 0 0 0 0 0 1.2725 2.1252 -0.3201 C 0 0 0 0 0 0 1.8718 1.6714 0.8780 C 0 0 0 0 0 0 2.2136 0.3169 1.0533 C 0 0 0 0 0 0 1.9553 -0.6245 0.0304 C 0 0 0 0 0 0 1.3675 -0.1774 -1.1698 C 0 0 0 0 0 0 1.0281 1.1780 -1.3417 C 0 0 0 0 0 0 2.2822 -2.0052 0.1186 N 0 0 0 0 0 0 2.5825 -2.7524 1.1971 C 0 0 0 0 0 0 2.6202 -2.3293 2.3485 O 0 0 0 0 0 0 2.8945 -4.2318 0.9635 C 0 0 0 0 0 0 2.5315 -4.8409 -0.7186 S 0 0 0 0 0 0 3.0035 -6.6059 -0.6869 C 0 0 0 0 0 0 2.9259 -7.4162 -1.6995 N 0 0 0 0 0 0 3.3261 -8.7529 -1.5354 C 0 0 0 0 0 0 3.2457 -9.6390 -2.6290 C 0 0 0 0 0 0 3.6427 -10.9833 -2.4852 C 0 0 0 0 0 0 4.1231 -11.4515 -1.2465 C 0 0 0 0 0 0 4.2071 -10.5738 -0.1480 C 0 0 0 0 0 0 3.8094 -9.2282 -0.2932 C 0 0 0 0 0 0 3.8808 -8.2595 0.8476 C 0 0 0 0 0 0 3.4709 -7.0146 0.5682 N 0 0 0 0 0 0 4.2859 -8.5783 1.9633 O 0 0 0 0 0 0 1.8830 4.6865 0.9230 H 0 0 0 0 0 0 0.3166 5.2778 0.3662 H 0 0 0 0 0 0 0.3850 3.9326 1.4878 H 0 0 0 0 0 0 -0.3894 3.7354 -2.0897 H 0 0 0 0 0 0 0.6834 5.1012 -1.7788 H 0 0 0 0 0 0 1.3176 3.6618 -2.5520 H 0 0 0 0 0 0 2.0933 2.3556 1.6822 H 0 0 0 0 0 0 2.6818 0.0315 1.9827 H 0 0 0 0 0 0 1.1614 -0.8695 -1.9727 H 0 0 0 0 0 0 0.5661 1.4724 -2.2711 H 0 0 0 0 0 0 2.2377 -2.5194 -0.7483 H 0 0 0 0 0 0 3.9513 -4.3845 1.1848 H 0 0 0 0 0 0 2.3169 -4.8086 1.6869 H 0 0 0 0 0 0 2.8784 -9.2883 -3.5828 H 0 0 0 0 0 0 3.5780 -11.6560 -3.3279 H 0 0 0 0 0 0 4.4269 -12.4828 -1.1383 H 0 0 0 0 0 0 4.5751 -10.9300 0.8042 H 0 0 0 0 0 0 3.5136 -6.3665 1.3326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 43 1 0 0 0 M END > ZINC03855377 > -22.2455 > 5.23861e-05 > 1 > ZINC03855377-4466 $$$$ ZINC03855377 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3868 4.4399 0.3003 C 0 0 0 0 0 0 0.8847 3.3462 -0.5284 N 0 0 0 0 0 0 -0.0568 3.7608 -1.5658 C 0 0 0 0 0 0 1.2570 2.0522 -0.3437 C 0 0 0 0 0 0 1.9170 1.6453 0.8394 C 0 0 0 0 0 0 2.3036 0.3053 1.0333 C 0 0 0 0 0 0 2.0340 -0.6677 0.0435 C 0 0 0 0 0 0 1.3842 -0.2674 -1.1410 C 0 0 0 0 0 0 0.9981 1.0730 -1.3310 C 0 0 0 0 0 0 2.3997 -2.0370 0.1506 N 0 0 0 0 0 0 2.8302 -2.7449 1.2100 C 0 0 0 0 0 0 2.9842 -2.2874 2.3396 O 0 0 0 0 0 0 3.1346 -4.2209 0.9648 C 0 0 0 0 0 0 2.6979 -4.8221 -0.7035 S 0 0 0 0 0 0 3.1099 -6.5473 -0.5838 C 0 0 0 0 0 0 2.7549 -7.2759 -1.6278 N 0 0 0 0 0 0 3.0514 -8.5817 -1.5815 C 0 0 0 0 0 0 2.7042 -9.4235 -2.6552 C 0 0 0 0 0 0 3.0046 -10.7985 -2.6303 C 0 0 0 0 0 0 3.6638 -11.3505 -1.5167 C 0 0 0 0 0 0 4.0211 -10.5284 -0.4309 C 0 0 0 0 0 0 3.7149 -9.1477 -0.4648 C 0 0 0 0 0 0 4.0374 -8.2579 0.5780 C 0 0 0 0 0 0 3.7318 -6.9574 0.5109 N 0 0 0 0 0 0 4.6765 -8.6898 1.7025 O 0 0 0 0 0 0 2.4611 4.3415 0.4625 H 0 0 0 0 0 0 1.2233 5.4140 -0.1623 H 0 0 0 0 0 0 0.8905 4.4410 1.2716 H 0 0 0 0 0 0 -0.9045 3.0759 -1.6159 H 0 0 0 0 0 0 -0.4629 4.7553 -1.3773 H 0 0 0 0 0 0 0.4324 3.7763 -2.5405 H 0 0 0 0 0 0 2.1330 2.3503 1.6267 H 0 0 0 0 0 0 2.8100 0.0547 1.9523 H 0 0 0 0 0 0 1.1719 -0.9859 -1.9188 H 0 0 0 0 0 0 0.5088 1.3340 -2.2562 H 0 0 0 0 0 0 2.2914 -2.5969 -0.6835 H 0 0 0 0 0 0 4.1984 -4.3847 1.1390 H 0 0 0 0 0 0 2.5948 -4.8091 1.7076 H 0 0 0 0 0 0 2.1987 -8.9919 -3.5057 H 0 0 0 0 0 0 2.7295 -11.4279 -3.4648 H 0 0 0 0 0 0 3.8945 -12.4081 -1.4985 H 0 0 0 0 0 0 4.5261 -10.9750 0.4113 H 0 0 0 0 0 0 4.8550 -9.6130 1.6850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC03855377 > -121.598 > 9.88332e-05 > 1 > ZINC03855377-4467 $$$$ ZINC03855504 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.5225 -0.7166 2.0578 C 0 0 0 0 0 0 -6.5710 0.1093 2.9166 C 0 0 0 0 0 0 -6.9709 0.5252 4.0027 O 0 0 0 0 0 0 -5.2017 0.3655 2.3836 C 0 0 0 0 0 0 -4.7427 -0.2197 1.1817 C 0 0 0 0 0 0 -3.4411 0.0400 0.7109 C 0 0 0 0 0 0 -2.5665 0.8903 1.4311 C 0 0 0 0 0 0 -3.0233 1.4752 2.6343 C 0 0 0 0 0 0 -4.3283 1.2103 3.1014 C 0 0 0 0 0 0 -2.1179 2.3982 3.4409 C 0 0 0 0 0 0 -1.9772 3.8010 2.8599 C 0 0 0 0 0 0 -0.8315 4.2719 2.3067 C 0 0 0 0 0 0 -0.6925 5.5498 1.7686 N 0 0 0 0 0 0 -1.7173 6.3435 1.8030 C 0 0 0 0 0 0 -2.9197 5.9332 2.3767 N 0 0 0 0 0 0 -3.1243 4.7194 2.9272 C 0 0 0 0 0 0 -4.2084 4.4655 3.4486 O 0 0 0 0 0 0 -1.8641 8.0412 1.1870 S 0 0 0 0 0 0 -0.1997 8.3015 0.5157 C 0 0 0 0 0 0 -0.0998 9.6966 -0.0700 C 0 0 0 0 0 0 -0.4320 9.9231 -1.4225 C 0 0 0 0 0 0 -0.3438 11.2201 -1.9648 C 0 0 0 0 0 0 0.0743 12.2950 -1.1567 C 0 0 0 0 0 0 0.4024 12.0733 0.1948 C 0 0 0 0 0 0 0.3145 10.7767 0.7380 C 0 0 0 0 0 0 0.3133 3.5882 2.1982 O 0 0 0 0 0 0 -1.2824 1.1841 1.0252 O 0 0 0 0 0 0 -0.8132 0.6335 -0.1952 C 0 0 0 0 0 0 -7.1425 -1.7308 1.9397 H 0 0 0 0 0 0 -8.5025 -0.7693 2.5314 H 0 0 0 0 0 0 -7.6397 -0.2603 1.0755 H 0 0 0 0 0 0 -5.3745 -0.8763 0.6029 H 0 0 0 0 0 0 -3.1360 -0.4305 -0.2106 H 0 0 0 0 0 0 -4.6679 1.6744 4.0179 H 0 0 0 0 0 0 -2.4926 2.4825 4.4614 H 0 0 0 0 0 0 -1.1378 1.9292 3.5280 H 0 0 0 0 0 0 -3.6958 6.5734 2.4067 H 0 0 0 0 0 0 0.5402 8.1693 1.3060 H 0 0 0 0 0 0 0.0084 7.5542 -0.2510 H 0 0 0 0 0 0 -0.7586 9.1046 -2.0479 H 0 0 0 0 0 0 -0.5991 11.3912 -3.0007 H 0 0 0 0 0 0 0.1406 13.2900 -1.5726 H 0 0 0 0 0 0 0.7195 12.8989 0.8155 H 0 0 0 0 0 0 0.5632 10.6159 1.7773 H 0 0 0 0 0 0 0.9216 4.1425 1.7361 H 0 0 0 0 0 0 -0.7936 -0.4564 -0.1590 H 0 0 0 0 0 0 0.2062 0.9758 -0.3726 H 0 0 0 0 0 0 -1.4221 0.9591 -1.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03855504 > -4.95169 > 0.000111695 > 1 > ZINC03855504-4468 $$$$ ZINC03855531 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.1927 -0.4583 0.1023 C 0 0 0 0 0 0 8.6098 -1.5246 0.8205 C 0 0 0 0 0 0 7.2260 -1.5259 1.1009 C 0 0 0 0 0 0 6.4077 -0.4634 0.6659 C 0 0 0 0 0 0 7.0187 0.6033 -0.0578 C 0 0 0 0 0 0 8.3958 0.6163 -0.3420 C 0 0 0 0 0 0 5.9699 1.4639 -0.3284 N 0 0 0 0 0 0 5.9883 2.3339 -0.8325 H 0 0 0 0 0 0 4.8645 0.9055 0.1891 C 0 0 0 0 0 0 5.0495 -0.2492 0.8253 N 0 0 0 0 0 0 3.5765 1.5709 0.0901 C 0 0 0 0 0 0 2.4145 1.0544 -0.3819 C 0 0 0 0 0 0 2.3077 -0.2516 -1.0715 C 0 0 0 0 0 0 3.2878 -0.8601 -1.4963 O 0 0 0 0 0 0 1.0473 -0.8092 -1.2455 N 0 0 0 0 0 0 0.0014 -0.0989 -0.9875 C 0 0 0 0 0 0 0.0118 1.2463 -0.5762 N 0 0 0 0 0 0 1.1829 1.8456 -0.2358 C 0 0 0 0 0 0 1.1963 3.0074 0.1845 O 0 0 0 0 0 0 -1.2533 2.0124 -0.5136 C 0 0 0 0 0 0 -1.9078 1.9372 0.8817 C 0 0 0 0 0 0 -3.2623 2.6214 0.9273 C 0 0 0 0 0 0 -4.4104 1.9201 0.9938 C 0 0 0 0 0 0 -5.7900 2.5485 1.0809 C 0 0 0 0 0 0 -5.7303 4.0399 1.4511 C 0 0 0 0 0 0 -4.6314 4.7610 0.6611 C 0 0 0 0 0 0 -3.2468 4.1458 0.9338 C 0 0 0 0 0 0 -1.6030 -0.9425 -1.1684 S 0 0 0 0 0 0 10.2542 -0.4680 -0.1068 H 0 0 0 0 0 0 9.2263 -2.3463 1.1584 H 0 0 0 0 0 0 6.7741 -2.3377 1.6487 H 0 0 0 0 0 0 8.8394 1.4325 -0.8910 H 0 0 0 0 0 0 3.5540 2.5385 0.5715 H 0 0 0 0 0 0 -1.0645 3.0562 -0.7693 H 0 0 0 0 0 0 -1.9576 1.6999 -1.2844 H 0 0 0 0 0 0 -2.0287 0.8958 1.1817 H 0 0 0 0 0 0 -1.2604 2.3939 1.6321 H 0 0 0 0 0 0 -4.3825 0.8399 0.9774 H 0 0 0 0 0 0 -6.3861 2.0079 1.8168 H 0 0 0 0 0 0 -6.2821 2.4177 0.1165 H 0 0 0 0 0 0 -5.5303 4.1435 2.5187 H 0 0 0 0 0 0 -6.6989 4.5085 1.2727 H 0 0 0 0 0 0 -4.6211 5.8235 0.9071 H 0 0 0 0 0 0 -4.8548 4.6946 -0.4047 H 0 0 0 0 0 0 -2.8811 4.4712 1.9084 H 0 0 0 0 0 0 -2.5374 4.5204 0.1964 H 0 0 0 0 0 0 -1.1032 -2.1236 -1.5427 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03855531 > -15.7429 > 6.99058e-05 > 1 > ZINC03855531-4469 $$$$ ZINC03855565 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3850 7.9569 -3.1540 C 0 0 0 0 0 0 -0.1922 7.4925 -1.8302 O 0 0 0 0 0 0 -0.4709 8.4858 -0.8556 C 0 0 0 0 0 0 -0.3431 7.9015 0.5354 C 0 0 0 0 0 0 0.5343 8.3807 1.4477 C 0 0 0 0 0 0 0.6414 7.7510 2.7598 C 0 0 0 0 0 0 1.3993 8.1266 3.6494 O 0 0 0 0 0 0 -0.1670 6.6910 2.9446 N 0 0 0 0 0 0 -0.1134 6.2296 3.8370 H 0 0 0 0 0 0 -1.0574 6.2131 1.9846 C 0 0 0 0 0 0 -1.1577 6.8046 0.8356 N 0 0 0 0 0 0 -1.9275 4.7423 2.6081 S 0 0 0 0 0 0 -2.9327 4.5049 1.1586 C 0 0 0 0 0 0 -2.5617 3.8125 0.0528 C 0 0 0 0 0 0 -3.4961 3.7357 -1.0878 C 0 0 0 0 0 0 -3.2017 3.0272 -2.2742 C 0 0 0 0 0 0 -4.1327 2.9962 -3.3314 C 0 0 0 0 0 0 -5.3622 3.6714 -3.2105 C 0 0 0 0 0 0 -5.6649 4.3788 -2.0311 C 0 0 0 0 0 0 -4.7322 4.4086 -0.9744 C 0 0 0 0 0 0 -5.0244 5.1154 0.2173 N 0 0 0 0 0 0 -4.2153 5.2089 1.2864 C 0 0 0 0 0 0 -4.5867 5.8479 2.2687 O 0 0 0 0 0 0 -6.4987 3.6322 -4.5068 Cl 0 0 0 0 0 0 -1.2418 3.1680 -0.0129 C 0 0 0 0 0 0 -1.0605 1.8726 0.5127 C 0 0 0 0 0 0 0.2024 1.2542 0.4291 C 0 0 0 0 0 0 1.2780 1.9266 -0.1849 C 0 0 0 0 0 0 1.0913 3.2166 -0.7202 C 0 0 0 0 0 0 -0.1704 3.8364 -0.6402 C 0 0 0 0 0 0 -1.4201 8.2588 -3.3196 H 0 0 0 0 0 0 0.2673 8.8027 -3.3755 H 0 0 0 0 0 0 -0.1520 7.1587 -3.8588 H 0 0 0 0 0 0 -1.4874 8.8632 -0.9788 H 0 0 0 0 0 0 0.2095 9.3305 -0.9760 H 0 0 0 0 0 0 1.1740 9.2184 1.2135 H 0 0 0 0 0 0 -2.2612 2.5066 -2.3837 H 0 0 0 0 0 0 -3.9031 2.4549 -4.2376 H 0 0 0 0 0 0 -6.6112 4.8927 -1.9495 H 0 0 0 0 0 0 -5.9056 5.5980 0.2876 H 0 0 0 0 0 0 -1.8857 1.3560 0.9815 H 0 0 0 0 0 0 0.3464 0.2635 0.8355 H 0 0 0 0 0 0 2.2470 1.4523 -0.2474 H 0 0 0 0 0 0 1.9142 3.7336 -1.1925 H 0 0 0 0 0 0 -0.3122 4.8282 -1.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03855565 > -25.9023 > 5.20365e-05 > 1 > ZINC03855565-4470 $$$$ ZINC03855582 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.2725 -13.2253 -3.7900 C 0 0 0 0 0 0 7.3345 -11.8098 -3.8835 O 0 0 0 0 0 0 6.7829 -11.0664 -2.8634 C 0 0 0 0 0 0 6.8569 -9.6652 -2.9837 C 0 0 0 0 0 0 6.3197 -8.8254 -1.9893 C 0 0 0 0 0 0 5.6932 -9.3766 -0.8510 C 0 0 0 0 0 0 5.6184 -10.7815 -0.7231 C 0 0 0 0 0 0 6.1558 -11.6200 -1.7199 C 0 0 0 0 0 0 5.1508 -8.4827 0.1959 C 0 0 0 0 0 0 5.0673 -8.8543 1.4976 C 0 0 0 0 0 0 4.4761 -7.9583 2.4841 C 0 0 0 0 0 0 4.0235 -6.7922 1.9890 N 0 0 0 0 0 0 4.0952 -6.4358 0.6410 C 0 0 0 0 0 0 4.6312 -7.2451 -0.2144 N 0 0 0 0 0 0 3.3815 -4.7945 0.2824 S 0 0 0 0 0 0 2.8189 -4.1773 1.9051 C 0 0 0 0 0 0 2.1654 -2.7942 1.8804 C 0 0 0 0 0 0 1.6293 -2.3903 2.9080 O 0 0 0 0 0 0 2.2160 -2.1063 0.7247 N 0 0 0 0 0 0 1.7046 -0.8180 0.4084 C 0 0 0 0 0 0 1.3251 0.1416 1.3763 C 0 0 0 0 0 0 0.8436 1.4021 0.9747 C 0 0 0 0 0 0 0.7351 1.7369 -0.3883 C 0 0 0 0 0 0 1.1244 0.7797 -1.3564 C 0 0 0 0 0 0 1.6068 -0.4820 -0.9579 C 0 0 0 0 0 0 0.2538 2.9925 -0.6864 O 0 0 0 0 0 0 0.1224 3.3535 -2.0533 C 0 0 0 0 0 0 4.3753 -8.2076 3.6814 O 0 0 0 0 0 0 7.8035 -13.5903 -2.9099 H 0 0 0 0 0 0 6.2406 -13.5781 -3.7631 H 0 0 0 0 0 0 7.7478 -13.6647 -4.6670 H 0 0 0 0 0 0 7.3330 -9.2305 -3.8502 H 0 0 0 0 0 0 6.3934 -7.7539 -2.1042 H 0 0 0 0 0 0 5.1363 -11.2325 0.1308 H 0 0 0 0 0 0 6.0716 -12.6868 -1.5834 H 0 0 0 0 0 0 5.4445 -9.8082 1.8333 H 0 0 0 0 0 0 3.6674 -4.1298 2.5883 H 0 0 0 0 0 0 2.0949 -4.8772 2.3239 H 0 0 0 0 0 0 2.6430 -2.6062 -0.0407 H 0 0 0 0 0 0 1.3986 -0.0578 2.4345 H 0 0 0 0 0 0 0.5547 2.1246 1.7239 H 0 0 0 0 0 0 1.0630 0.9891 -2.4130 H 0 0 0 0 0 0 1.8961 -1.1917 -1.7190 H 0 0 0 0 0 0 -0.2746 4.3664 -2.1210 H 0 0 0 0 0 0 1.0868 3.3431 -2.5628 H 0 0 0 0 0 0 -0.5707 2.6925 -2.5755 H 0 0 0 0 0 0 3.6102 -6.1691 2.6592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 2 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03855582 > -28.5399 > 0.000137269 > 1 > ZINC03855582-4471 $$$$ ZINC03855582 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.2606 -11.7721 -1.6724 C 0 0 0 0 0 0 8.9346 -10.5597 -1.0091 O 0 0 0 0 0 0 7.6087 -10.1954 -0.9332 C 0 0 0 0 0 0 7.3161 -8.9784 -0.2903 C 0 0 0 0 0 0 5.9870 -8.5291 -0.1680 C 0 0 0 0 0 0 4.9091 -9.2842 -0.6839 C 0 0 0 0 0 0 5.2096 -10.5052 -1.3297 C 0 0 0 0 0 0 6.5379 -10.9595 -1.4562 C 0 0 0 0 0 0 3.5121 -8.8154 -0.5447 C 0 0 0 0 0 0 2.4157 -9.6929 -0.4666 C 0 0 0 0 0 0 1.1512 -9.1100 -0.3434 C 0 0 0 0 0 0 0.9887 -7.7862 -0.3046 N 0 0 0 0 0 0 2.0846 -7.0532 -0.3823 C 0 0 0 0 0 0 3.3300 -7.4850 -0.4964 N 0 0 0 0 0 0 1.8254 -5.2956 -0.3231 S 0 0 0 0 0 0 3.5408 -4.6736 -0.3610 C 0 0 0 0 0 0 3.6721 -3.1547 -0.2880 C 0 0 0 0 0 0 4.7939 -2.6569 -0.3362 O 0 0 0 0 0 0 2.5276 -2.4566 -0.1798 N 0 0 0 0 0 0 2.3044 -1.0551 -0.0951 C 0 0 0 0 0 0 3.3270 -0.0978 0.1043 C 0 0 0 0 0 0 3.0108 1.2717 0.1863 C 0 0 0 0 0 0 1.6799 1.7172 0.0766 C 0 0 0 0 0 0 0.6562 0.7582 -0.1164 C 0 0 0 0 0 0 0.9694 -0.6123 -0.1986 C 0 0 0 0 0 0 1.4659 3.0748 0.1688 O 0 0 0 0 0 0 0.1336 3.5524 0.0552 C 0 0 0 0 0 0 0.0441 -9.8950 -0.2573 O 0 0 0 0 0 0 8.8090 -12.6320 -1.1760 H 0 0 0 0 0 0 8.9482 -11.7514 -2.7174 H 0 0 0 0 0 0 10.3414 -11.9121 -1.6548 H 0 0 0 0 0 0 8.1221 -8.3818 0.1120 H 0 0 0 0 0 0 5.7914 -7.5901 0.3296 H 0 0 0 0 0 0 4.4139 -11.1013 -1.7494 H 0 0 0 0 0 0 6.7092 -11.8971 -1.9623 H 0 0 0 0 0 0 2.5560 -10.7619 -0.4867 H 0 0 0 0 0 0 4.0247 -5.0157 -1.2763 H 0 0 0 0 0 0 4.0946 -5.1032 0.4741 H 0 0 0 0 0 0 1.7033 -3.0409 -0.1890 H 0 0 0 0 0 0 4.3629 -0.3831 0.2034 H 0 0 0 0 0 0 3.8016 1.9915 0.3371 H 0 0 0 0 0 0 -0.3794 1.0476 -0.2044 H 0 0 0 0 0 0 0.1685 -1.3220 -0.3460 H 0 0 0 0 0 0 0.1324 4.6387 0.1445 H 0 0 0 0 0 0 -0.2987 3.3010 -0.9142 H 0 0 0 0 0 0 -0.5009 3.1559 0.8490 H 0 0 0 0 0 0 0.2379 -10.8160 -0.2551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03855582 > -136.765 > 0.000122438 > 1 > ZINC03855582-4472 $$$$ ZINC03855583 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.5017 3.0204 0.7979 C 0 0 0 0 0 0 1.4743 1.9815 0.4560 N 0 0 0 0 0 0 1.0521 0.6275 0.3715 C 0 0 0 0 0 0 1.9652 -0.3233 0.0549 C 0 0 0 0 0 0 3.3650 0.0044 -0.2159 C 0 0 0 0 0 0 3.6441 1.3156 -0.0992 N 0 0 0 0 0 0 2.7811 2.3148 0.2206 C 0 0 0 0 0 0 3.1926 3.4715 0.2858 O 0 0 0 0 0 0 4.2064 -0.8328 -0.5310 O 0 0 0 0 0 0 1.3053 -1.5527 0.0452 N 0 0 0 0 0 0 0.0217 -1.2278 0.3352 C 0 0 0 0 0 0 -0.2050 0.0662 0.5557 N 0 0 0 0 0 0 -0.9684 -2.1917 0.3671 N 0 0 0 0 0 0 -2.3949 -2.0974 0.5839 C 0 0 0 0 0 0 -3.1087 -3.3366 0.0894 C 0 0 0 0 0 0 -3.1680 -3.6052 -1.2926 C 0 0 0 0 0 0 -3.8008 -4.7719 -1.7638 C 0 0 0 0 0 0 -4.3835 -5.6881 -0.8528 C 0 0 0 0 0 0 -4.3181 -5.4088 0.5270 C 0 0 0 0 0 0 -3.6850 -4.2430 0.9999 C 0 0 0 0 0 0 -5.0188 -6.8530 -1.2234 O 0 0 0 0 0 0 -5.0968 -7.1619 -2.6069 C 0 0 0 0 0 0 1.8508 -2.8826 -0.2177 C 0 0 0 0 0 0 1.4531 -3.3884 -1.5998 C 0 0 0 0 0 0 1.9789 -2.7398 -2.7388 C 0 0 0 0 0 0 1.6237 -3.1654 -4.0329 C 0 0 0 0 0 0 0.7401 -4.2478 -4.1989 C 0 0 0 0 0 0 0.2185 -4.9060 -3.0694 C 0 0 0 0 0 0 0.5730 -4.4861 -1.7726 C 0 0 0 0 0 0 -0.0937 -5.3359 -0.4238 Cl 0 0 0 0 0 0 0.8040 3.5407 1.7076 H 0 0 0 0 0 0 0.4315 3.7550 -0.0052 H 0 0 0 0 0 0 -0.4974 2.6176 0.9651 H 0 0 0 0 0 0 4.5953 1.5925 -0.2720 H 0 0 0 0 0 0 -0.6804 -3.1348 0.1439 H 0 0 0 0 0 0 -2.5880 -1.9437 1.6463 H 0 0 0 0 0 0 -2.7825 -1.2215 0.0613 H 0 0 0 0 0 0 -2.7187 -2.9167 -1.9940 H 0 0 0 0 0 0 -3.8232 -4.9412 -2.8289 H 0 0 0 0 0 0 -4.7568 -6.1020 1.2296 H 0 0 0 0 0 0 -3.6385 -4.0537 2.0624 H 0 0 0 0 0 0 -5.6512 -6.3989 -3.1549 H 0 0 0 0 0 0 -4.1048 -7.2750 -3.0463 H 0 0 0 0 0 0 -5.6235 -8.1074 -2.7350 H 0 0 0 0 0 0 2.9356 -2.8752 -0.1402 H 0 0 0 0 0 0 1.5205 -3.5468 0.5791 H 0 0 0 0 0 0 2.6598 -1.9087 -2.6220 H 0 0 0 0 0 0 2.0302 -2.6609 -4.8982 H 0 0 0 0 0 0 0.4658 -4.5759 -5.1911 H 0 0 0 0 0 0 -0.4571 -5.7396 -3.1948 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03855583 > -46.7707 > 9.1473e-05 > 1 > ZINC03855583-4473 $$$$ ZINC03855583 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.4000 2.9334 0.8417 C 0 0 0 0 0 0 1.3994 1.8963 0.5632 N 0 0 0 0 0 0 1.0120 0.5452 0.3590 C 0 0 0 0 0 0 1.9273 -0.4137 0.1034 C 0 0 0 0 0 0 3.3735 -0.0478 0.0276 C 0 0 0 0 0 0 3.6202 1.2573 0.2395 N 0 0 0 0 0 0 2.7226 2.2379 0.5002 C 0 0 0 0 0 0 3.1054 3.3875 0.6700 O 0 0 0 0 0 0 4.2497 -0.8693 -0.2121 O 0 0 0 0 0 0 1.2721 -1.6117 -0.0475 N 0 0 0 0 0 0 -0.0463 -1.3631 0.1131 C 0 0 0 0 0 0 -1.0237 -2.2634 0.0319 N 0 0 0 0 0 0 -2.4520 -2.0383 0.1562 C 0 0 0 0 0 0 -3.2183 -3.3175 -0.0769 C 0 0 0 0 0 0 -3.6118 -3.6800 -1.3804 C 0 0 0 0 0 0 -4.2983 -4.8899 -1.6036 C 0 0 0 0 0 0 -4.5957 -5.7555 -0.5218 C 0 0 0 0 0 0 -4.1921 -5.3846 0.7759 C 0 0 0 0 0 0 -3.5056 -4.1765 1.0017 C 0 0 0 0 0 0 -5.2593 -6.9555 -0.6464 O 0 0 0 0 0 0 -5.6806 -7.3600 -1.9409 C 0 0 0 0 0 0 1.8338 -2.9483 -0.3372 C 0 0 0 0 0 0 1.6899 -3.3088 -1.8108 C 0 0 0 0 0 0 2.5015 -2.6460 -2.7582 C 0 0 0 0 0 0 2.3955 -2.9487 -4.1291 C 0 0 0 0 0 0 1.4784 -3.9221 -4.5652 C 0 0 0 0 0 0 0.6743 -4.5970 -3.6280 C 0 0 0 0 0 0 0.7780 -4.3002 -2.2553 C 0 0 0 0 0 0 -0.2283 -5.1658 -1.1496 Cl 0 0 0 0 0 0 0.5992 3.4081 1.8049 H 0 0 0 0 0 0 0.4363 3.7144 0.0792 H 0 0 0 0 0 0 -0.6198 2.5517 0.8703 H 0 0 0 0 0 0 4.5868 1.5425 0.1983 H 0 0 0 0 0 0 -0.8130 -3.2329 -0.2000 H 0 0 0 0 0 0 -2.6880 -1.6570 1.1512 H 0 0 0 0 0 0 -2.7813 -1.2902 -0.5669 H 0 0 0 0 0 0 -3.3850 -3.0380 -2.2189 H 0 0 0 0 0 0 -4.5843 -5.1351 -2.6150 H 0 0 0 0 0 0 -4.4120 -6.0416 1.6052 H 0 0 0 0 0 0 -3.1999 -3.9211 2.0057 H 0 0 0 0 0 0 -6.3854 -6.6476 -2.3718 H 0 0 0 0 0 0 -4.8325 -7.4842 -2.6155 H 0 0 0 0 0 0 -6.1878 -8.3222 -1.8696 H 0 0 0 0 0 0 2.8881 -2.9693 -0.0632 H 0 0 0 0 0 0 1.3554 -3.6739 0.3205 H 0 0 0 0 0 0 3.2260 -1.9117 -2.4402 H 0 0 0 0 0 0 3.0257 -2.4436 -4.8483 H 0 0 0 0 0 0 1.3998 -4.1616 -5.6165 H 0 0 0 0 0 0 -0.0213 -5.3535 -3.9626 H 0 0 0 0 0 0 -0.2193 -0.0523 0.3659 N 0 3 0 0 0 0 -1.1128 0.3926 0.5258 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 50 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03855583 > -22.6362 > 9.73869e-05 > 1 > ZINC03855583-4474 $$$$ ZINC03855643 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -15.3452 4.9629 0.3424 C 0 0 0 0 0 0 -13.9043 4.8405 -0.1559 C 0 0 0 0 0 0 -13.0334 5.2231 0.8983 O 0 0 0 0 0 0 -11.6747 5.1784 0.6739 C 0 0 0 0 0 0 -10.8409 5.5430 1.7491 C 0 0 0 0 0 0 -9.4399 5.5303 1.6150 C 0 0 0 0 0 0 -8.8491 5.1507 0.3897 C 0 0 0 0 0 0 -9.6777 4.7790 -0.6928 C 0 0 0 0 0 0 -11.0789 4.7935 -0.5529 C 0 0 0 0 0 0 -7.4271 5.1489 0.2438 N 0 0 0 0 0 0 -6.6997 4.1579 0.8299 C 0 0 0 0 0 0 -7.2431 3.3051 1.5416 O 0 0 0 0 0 0 -5.2462 4.1533 0.5964 C 0 0 0 0 0 0 -4.4772 3.2900 1.3063 C 0 0 0 0 0 0 -3.0260 3.2271 1.3499 C 0 0 0 0 0 0 -2.3800 2.0692 1.1422 N 0 0 0 0 0 0 -2.8274 1.1967 0.9185 H 0 0 0 0 0 0 -1.0281 2.3358 1.2662 C 0 0 0 0 0 0 0.1387 1.5594 1.1522 C 0 0 0 0 0 0 1.3898 2.1777 1.3512 C 0 0 0 0 0 0 1.4606 3.5533 1.6602 C 0 0 0 0 0 0 0.2819 4.3224 1.7732 C 0 0 0 0 0 0 -0.9811 3.7272 1.5774 C 0 0 0 0 0 0 -2.2525 4.2711 1.6403 N 0 0 0 0 0 0 -4.7195 5.0752 -0.4351 C 0 0 0 0 0 0 -3.5953 4.9582 -0.9183 O 0 0 0 0 0 0 -5.5321 6.1110 -0.8754 N 0 0 0 0 0 0 -6.7746 6.1265 -0.5256 C 0 0 0 0 0 0 -7.7578 7.5567 -1.0777 S 0 0 0 0 0 0 -16.0538 4.6784 -0.4354 H 0 0 0 0 0 0 -15.5150 4.3174 1.2044 H 0 0 0 0 0 0 -15.5680 5.9871 0.6422 H 0 0 0 0 0 0 -13.7600 5.4871 -1.0229 H 0 0 0 0 0 0 -13.7071 3.8108 -0.4584 H 0 0 0 0 0 0 -11.2852 5.8327 2.6901 H 0 0 0 0 0 0 -8.8238 5.8082 2.4581 H 0 0 0 0 0 0 -9.2444 4.4801 -1.6362 H 0 0 0 0 0 0 -11.6759 4.5034 -1.4034 H 0 0 0 0 0 0 -4.9565 2.6468 2.0312 H 0 0 0 0 0 0 0.0825 0.5080 0.9162 H 0 0 0 0 0 0 2.2998 1.5984 1.2672 H 0 0 0 0 0 0 2.4234 4.0219 1.8114 H 0 0 0 0 0 0 0.3290 5.3739 2.0086 H 0 0 0 0 0 0 -6.7644 8.1777 -1.7191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 M END > ZINC03855643 > 4.31862 > 8.20367e-05 > 1 > ZINC03855643-4475 $$$$ ZINC03856446 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.5448 -3.1877 -6.7287 C 0 0 0 0 0 0 0.4838 -2.0666 -6.5516 C 0 0 0 0 0 0 -0.1487 -0.9571 -5.9395 O 0 0 0 0 0 0 0.5619 0.1506 -5.6442 C 0 0 0 0 0 0 1.7439 0.2617 -5.9775 O 0 0 0 0 0 0 -0.2169 1.1963 -4.9554 C 0 0 0 0 0 0 0.1393 2.5924 -5.0107 C 0 0 0 0 0 0 -0.6966 3.3831 -4.2648 C 0 0 0 0 0 0 -1.9197 2.4591 -3.4582 S 0 0 0 0 0 0 -1.3428 0.9737 -4.1696 C 0 0 0 0 0 0 -2.0035 -0.1751 -3.8019 N 0 0 0 0 0 0 -2.8476 -0.7946 -4.5380 C 0 0 0 0 0 0 -3.4429 -0.4370 -5.8877 C 0 0 0 0 0 0 -4.0882 -1.3693 -6.6199 C 0 0 0 0 0 0 -4.2604 -2.7473 -6.1620 C 0 0 0 0 0 0 -4.7625 -3.8101 -6.9621 C 0 0 0 0 0 0 -5.1929 -3.6176 -8.2984 C 0 0 0 0 0 0 -5.6828 -4.6967 -9.0590 C 0 0 0 0 0 0 -5.7495 -5.9844 -8.4984 C 0 0 0 0 0 0 -5.3240 -6.1937 -7.1745 C 0 0 0 0 0 0 -4.8316 -5.1173 -6.4080 C 0 0 0 0 0 0 -4.4047 -5.3523 -5.0863 C 0 0 0 0 0 0 -3.9047 -4.2941 -4.3087 C 0 0 0 0 0 0 -3.8286 -2.9957 -4.8440 C 0 0 0 0 0 0 -3.3404 -1.9885 -4.0428 O 0 0 0 0 0 0 -3.2813 0.8670 -6.5219 C 0 0 0 0 0 0 -3.8094 1.9129 -6.1664 O 0 0 0 0 0 0 -2.5381 0.8363 -7.6274 N 0 0 0 0 0 0 -0.6049 4.8654 -4.1152 C 0 0 0 0 0 0 0.7636 5.3993 -4.5681 C 0 0 0 0 0 0 1.2127 4.7354 -5.8826 C 0 0 0 0 0 0 1.3012 3.1992 -5.7634 C 0 0 0 0 0 0 -0.9546 -3.4968 -5.7665 H 0 0 0 0 0 0 -1.3747 -2.8686 -7.3590 H 0 0 0 0 0 0 -0.0898 -4.0627 -7.1926 H 0 0 0 0 0 0 0.8965 -1.7737 -7.5180 H 0 0 0 0 0 0 1.3118 -2.4101 -5.9295 H 0 0 0 0 0 0 -4.5036 -1.0919 -7.5755 H 0 0 0 0 0 0 -5.1641 -2.6498 -8.7712 H 0 0 0 0 0 0 -6.0111 -4.5350 -10.0758 H 0 0 0 0 0 0 -6.1273 -6.8112 -9.0825 H 0 0 0 0 0 0 -5.3777 -7.1862 -6.7508 H 0 0 0 0 0 0 -4.4579 -6.3443 -4.6618 H 0 0 0 0 0 0 -3.5787 -4.4756 -3.2948 H 0 0 0 0 0 0 -2.0812 -0.0137 -7.9119 H 0 0 0 0 0 0 -2.3897 1.7107 -8.1056 H 0 0 0 0 0 0 -1.3923 5.3251 -4.7134 H 0 0 0 0 0 0 -0.7964 5.1532 -3.0809 H 0 0 0 0 0 0 1.5043 5.1805 -3.7976 H 0 0 0 0 0 0 0.7317 6.4846 -4.6680 H 0 0 0 0 0 0 2.1687 5.1412 -6.2146 H 0 0 0 0 0 0 0.4871 4.9871 -6.6572 H 0 0 0 0 0 0 2.2286 2.9394 -5.2514 H 0 0 0 0 0 0 1.3806 2.7739 -6.7641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03856446 > 49.5274 > 6.464e-05 > 1 > ZINC03856446-4476 $$$$ ZINC03856464 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6593 12.8264 3.0802 C 0 0 0 0 0 0 -3.9291 12.6920 1.7377 C 0 0 0 0 0 0 -2.8652 11.6873 1.7906 N 0 0 0 0 0 0 -1.5588 12.2660 2.1125 C 0 0 0 0 0 0 -0.7533 12.6039 0.8513 C 0 0 0 0 0 0 -3.0666 10.3561 1.5661 C 0 0 0 0 0 0 -4.3736 9.8281 1.4170 C 0 0 0 0 0 0 -4.5836 8.4557 1.1851 C 0 0 0 0 0 0 -3.4849 7.5833 1.0969 C 0 0 0 0 0 0 -3.6443 6.1566 0.8577 C 0 0 0 0 0 0 -2.5806 5.3301 0.7826 C 0 0 0 0 0 0 -1.2035 5.8896 0.9515 C 0 0 0 0 0 0 -0.0289 5.3444 0.9174 N 0 0 0 0 0 0 0.2023 4.0171 0.8102 N 0 0 0 0 0 0 1.4090 3.4712 0.6139 C 0 0 0 0 0 0 2.4331 4.1309 0.4408 O 0 0 0 0 0 0 1.4234 1.9682 0.5979 C 0 0 0 0 0 0 0.4767 1.2780 -0.1971 C 0 0 0 0 0 0 0.4724 -0.1287 -0.2563 C 0 0 0 0 0 0 1.4203 -0.8634 0.4777 C 0 0 0 0 0 0 2.3671 -0.1888 1.2705 C 0 0 0 0 0 0 2.3773 1.2194 1.3375 C 0 0 0 0 0 0 3.5495 1.9632 2.3711 Cl 0 0 0 0 0 0 -1.0681 7.2566 1.1576 O 0 0 0 0 0 0 -2.1751 8.0772 1.2406 C 0 0 0 0 0 0 -1.9773 9.4529 1.4735 C 0 0 0 0 0 0 -2.7520 3.8963 0.5400 C 0 0 0 0 0 0 -2.1982 2.9674 1.1165 O 0 0 0 0 0 0 -3.6642 3.6285 -0.3897 N 0 0 0 0 0 0 -5.4462 13.5781 3.0183 H 0 0 0 0 0 0 -5.1206 11.8878 3.3861 H 0 0 0 0 0 0 -3.9738 13.1307 3.8714 H 0 0 0 0 0 0 -3.5087 13.6602 1.4606 H 0 0 0 0 0 0 -4.6336 12.4575 0.9392 H 0 0 0 0 0 0 -1.6922 13.1726 2.7052 H 0 0 0 0 0 0 -0.9942 11.5937 2.7593 H 0 0 0 0 0 0 0.2139 13.0320 1.1146 H 0 0 0 0 0 0 -0.5681 11.7208 0.2403 H 0 0 0 0 0 0 -1.2787 13.3308 0.2317 H 0 0 0 0 0 0 -5.2443 10.4605 1.4858 H 0 0 0 0 0 0 -5.5908 8.0811 1.0799 H 0 0 0 0 0 0 -4.6537 5.7825 0.7644 H 0 0 0 0 0 0 -0.6115 3.4162 0.9526 H 0 0 0 0 0 0 -0.2509 1.8293 -0.7754 H 0 0 0 0 0 0 -0.2554 -0.6433 -0.8674 H 0 0 0 0 0 0 1.4221 -1.9430 0.4353 H 0 0 0 0 0 0 3.0917 -0.7532 1.8390 H 0 0 0 0 0 0 -0.9591 9.7937 1.5710 H 0 0 0 0 0 0 -4.1268 4.3770 -0.8798 H 0 0 0 0 0 0 -3.8732 2.6625 -0.5888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03856464 > 8.62113 > 7.70498e-05 > 1 > ZINC03856464-4477 $$$$ ZINC03857080 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0533 1.5285 -0.1151 C 0 0 0 0 0 0 -0.8599 1.7275 1.0783 C 0 0 0 0 0 0 -1.3688 0.7650 1.8664 C 0 0 0 0 0 0 -1.1299 -0.7276 1.7281 C 0 0 0 0 0 0 -0.7799 -1.3574 2.9998 N 0 0 0 0 0 0 0.4693 -1.4599 3.5883 C 0 0 0 0 0 0 0.3454 -1.9935 4.8064 C 0 0 0 0 0 0 -0.9845 -2.2552 5.0374 N 0 0 0 0 0 0 -1.3446 -2.4411 5.9596 H 0 0 0 0 0 0 -1.7068 -1.8352 3.9230 C 0 0 0 0 0 0 -2.9892 -1.8291 3.7602 N 0 0 0 0 0 0 -3.6375 -2.4614 4.7662 N 0 0 0 0 0 0 -5.0199 -2.3771 4.9456 C 0 0 0 0 0 0 -5.8440 -1.7748 4.0688 C 0 0 0 0 0 0 -5.5165 -3.0474 6.1653 C 0 0 0 0 0 0 -6.6177 -3.9278 6.0823 C 0 0 0 0 0 0 -7.1001 -4.5873 7.2298 C 0 0 0 0 0 0 -6.4861 -4.3684 8.4772 C 0 0 0 0 0 0 -5.3949 -3.4852 8.5769 C 0 0 0 0 0 0 -4.9153 -2.8219 7.4314 C 0 0 0 0 0 0 -3.8735 -1.9473 7.5589 O 0 0 0 0 0 0 1.3984 -2.2068 5.6723 N 0 0 0 0 0 0 2.6991 -1.8408 5.2542 C 0 0 0 0 0 0 3.6735 -2.0110 5.9903 O 0 0 0 0 0 0 2.8387 -1.2755 3.9638 N 0 0 0 0 0 0 1.7701 -1.0515 3.0572 C 0 0 0 0 0 0 1.9478 -0.5641 1.9391 O 0 0 0 0 0 0 4.1854 -0.9159 3.5683 C 0 0 0 0 0 0 1.2771 -2.7818 6.9853 C 0 0 0 0 0 0 -1.2113 3.3957 1.3499 Cl 0 0 0 0 0 0 -0.3269 0.7409 -0.7654 H 0 0 0 0 0 0 1.0539 1.2513 0.2161 H 0 0 0 0 0 0 0.1353 2.4399 -0.7079 H 0 0 0 0 0 0 -2.0221 1.0538 2.6774 H 0 0 0 0 0 0 -2.0451 -1.1771 1.3398 H 0 0 0 0 0 0 -0.3672 -0.9377 0.9795 H 0 0 0 0 0 0 -3.0977 -3.1334 5.3022 H 0 0 0 0 0 0 -6.9103 -1.7390 4.2351 H 0 0 0 0 0 0 -5.4685 -1.3059 3.1710 H 0 0 0 0 0 0 -7.0885 -4.1100 5.1272 H 0 0 0 0 0 0 -7.9398 -5.2630 7.1515 H 0 0 0 0 0 0 -6.8544 -4.8726 9.3589 H 0 0 0 0 0 0 -4.9308 -3.3077 9.5363 H 0 0 0 0 0 0 -3.8044 -1.4402 6.7564 H 0 0 0 0 0 0 4.5669 -0.2171 4.3150 H 0 0 0 0 0 0 4.7714 -1.8364 3.5531 H 0 0 0 0 0 0 4.2003 -0.4455 2.5856 H 0 0 0 0 0 0 1.9033 -3.6759 7.0103 H 0 0 0 0 0 0 1.6182 -2.0317 7.7016 H 0 0 0 0 0 0 0.2352 -3.0414 7.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03857080 > -3.44265 > 7.86409e-05 > 1 > ZINC03857080-4478 $$$$ ZINC03857088 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.5326 -7.9493 1.6714 C 0 0 0 0 0 0 3.1671 -6.5230 1.2573 C 0 0 0 0 0 0 4.2849 -5.9508 0.5947 O 0 0 0 0 0 0 4.1759 -4.6526 0.1384 C 0 0 0 0 0 0 3.0196 -3.8443 0.2715 C 0 0 0 0 0 0 3.0045 -2.5216 -0.2198 C 0 0 0 0 0 0 4.1469 -2.0114 -0.8739 C 0 0 0 0 0 0 5.2998 -2.8059 -1.0112 C 0 0 0 0 0 0 5.3079 -4.1168 -0.5044 C 0 0 0 0 0 0 6.4136 -4.8991 -0.6299 O 0 0 0 0 0 0 1.7752 -1.7222 -0.0868 C 0 0 0 0 0 0 1.5928 -0.4839 0.4454 C 0 0 0 0 0 0 2.6458 0.2731 1.1613 C 0 0 0 0 0 0 3.7359 -0.2172 1.4466 O 0 0 0 0 0 0 2.3995 1.5897 1.5231 N 0 0 0 0 0 0 1.2225 2.0859 1.3399 C 0 0 0 0 0 0 0.1166 1.4105 0.8023 N 0 0 0 0 0 0 0.2556 0.1350 0.3485 C 0 0 0 0 0 0 -0.7048 -0.4685 -0.1437 O 0 0 0 0 0 0 -1.1692 2.0327 0.7492 C 0 0 0 0 0 0 -2.0140 1.9569 1.8805 C 0 0 0 0 0 0 -3.2786 2.5734 1.8655 C 0 0 0 0 0 0 -3.7078 3.2685 0.7203 C 0 0 0 0 0 0 -2.8742 3.3460 -0.4111 C 0 0 0 0 0 0 -1.6040 2.7320 -0.4074 C 0 0 0 0 0 0 -0.7307 2.8276 -1.6468 C 0 0 0 0 0 0 0.9901 3.8255 1.8276 S 0 0 0 0 0 0 2.7013 -8.4313 2.1861 H 0 0 0 0 0 0 3.7852 -8.5560 0.8015 H 0 0 0 0 0 0 4.3906 -7.9530 2.3440 H 0 0 0 0 0 0 2.9081 -5.9391 2.1420 H 0 0 0 0 0 0 2.3006 -6.5442 0.5944 H 0 0 0 0 0 0 2.1301 -4.2179 0.7543 H 0 0 0 0 0 0 4.1454 -1.0067 -1.2703 H 0 0 0 0 0 0 6.1762 -2.4127 -1.5049 H 0 0 0 0 0 0 6.2265 -5.7370 -0.2281 H 0 0 0 0 0 0 0.9288 -2.1913 -0.5705 H 0 0 0 0 0 0 -1.6969 1.4228 2.7646 H 0 0 0 0 0 0 -3.9213 2.5103 2.7315 H 0 0 0 0 0 0 -4.6802 3.7394 0.7073 H 0 0 0 0 0 0 -3.2204 3.8785 -1.2851 H 0 0 0 0 0 0 -0.5667 1.8365 -2.0708 H 0 0 0 0 0 0 -1.1967 3.4451 -2.4149 H 0 0 0 0 0 0 0.2361 3.2690 -1.4056 H 0 0 0 0 0 0 2.2376 4.0247 2.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03857088 > 28.638 > 4.53697e-05 > 1 > ZINC03857088-4479 $$$$ ZINC03857089 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8090 -5.6162 8.0279 C 0 0 0 0 0 0 -3.7046 -4.7714 6.7570 C 0 0 0 0 0 0 -3.0801 -3.5407 7.0900 O 0 0 0 0 0 0 -2.8612 -2.6278 6.0778 C 0 0 0 0 0 0 -3.2529 -2.8094 4.7280 C 0 0 0 0 0 0 -2.9787 -1.8216 3.7581 C 0 0 0 0 0 0 -2.3277 -0.6308 4.1476 C 0 0 0 0 0 0 -1.9358 -0.4402 5.4853 C 0 0 0 0 0 0 -2.2040 -1.4367 6.4393 C 0 0 0 0 0 0 -1.8359 -1.2680 7.7381 O 0 0 0 0 0 0 -3.4347 -2.0328 2.3735 C 0 0 0 0 0 0 -2.7445 -1.9707 1.2022 C 0 0 0 0 0 0 -3.4901 -2.1200 -0.0655 C 0 0 0 0 0 0 -4.6972 -2.3610 -0.0820 O 0 0 0 0 0 0 -2.8235 -1.9631 -1.2707 N 0 0 0 0 0 0 -1.5521 -1.7435 -1.2636 C 0 0 0 0 0 0 -0.7334 -1.6671 -0.1269 N 0 0 0 0 0 0 -1.2757 -1.7994 1.1154 C 0 0 0 0 0 0 -0.5455 -1.7945 2.1097 O 0 0 0 0 0 0 0.6733 -1.4431 -0.2524 C 0 0 0 0 0 0 1.1572 -0.1146 -0.2649 C 0 0 0 0 0 0 2.5340 0.1387 -0.4055 C 0 0 0 0 0 0 3.4362 -0.9331 -0.5331 C 0 0 0 0 0 0 2.9631 -2.2587 -0.5162 C 0 0 0 0 0 0 1.5848 -2.5247 -0.3750 C 0 0 0 0 0 0 1.1068 -3.9662 -0.3455 C 0 0 0 0 0 0 -0.7586 -1.5307 -2.8896 S 0 0 0 0 0 0 -4.4001 -5.1059 8.7885 H 0 0 0 0 0 0 -4.2843 -6.5751 7.8212 H 0 0 0 0 0 0 -2.8222 -5.8146 8.4467 H 0 0 0 0 0 0 -4.7018 -4.5951 6.3509 H 0 0 0 0 0 0 -3.1184 -5.3063 6.0079 H 0 0 0 0 0 0 -3.7627 -3.7056 4.4116 H 0 0 0 0 0 0 -2.1169 0.1383 3.4196 H 0 0 0 0 0 0 -1.4288 0.4669 5.7790 H 0 0 0 0 0 0 -2.0869 -2.0471 8.2155 H 0 0 0 0 0 0 -4.5047 -2.1769 2.3229 H 0 0 0 0 0 0 0.4744 0.7165 -0.1636 H 0 0 0 0 0 0 2.8988 1.1555 -0.4114 H 0 0 0 0 0 0 4.4939 -0.7390 -0.6371 H 0 0 0 0 0 0 3.6694 -3.0712 -0.6066 H 0 0 0 0 0 0 0.4065 -4.1576 -1.1584 H 0 0 0 0 0 0 1.9385 -4.6633 -0.4498 H 0 0 0 0 0 0 0.6109 -4.1808 0.6017 H 0 0 0 0 0 0 -1.8688 -1.6799 -3.6163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03857089 > 30.1757 > 0.000128175 > 1 > ZINC03857089-4480 $$$$ ZINC03857128 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.5930 8.2209 -1.4394 C 0 0 0 0 0 0 3.4646 7.4832 -0.2326 O 0 0 0 0 0 0 3.5066 6.1085 -0.3045 C 0 0 0 0 0 0 3.4631 5.4049 0.9153 C 0 0 0 0 0 0 3.4975 3.9979 0.9388 C 0 0 0 0 0 0 3.5632 3.2713 -0.2678 C 0 0 0 0 0 0 3.6212 3.9667 -1.4920 C 0 0 0 0 0 0 3.5895 5.3744 -1.5139 C 0 0 0 0 0 0 3.5774 1.8739 -0.2557 N 0 0 0 0 0 0 2.4537 1.2279 -0.2079 C 0 0 0 0 0 0 1.2383 1.9090 -0.1702 N 0 0 0 0 0 0 1.3128 2.9135 -0.1881 H 0 0 0 0 0 0 0.0176 1.2592 -0.1115 C 0 0 0 0 0 0 -0.0404 -0.0337 -0.0921 N 0 0 0 0 0 0 1.2353 -0.7323 -0.1426 C 0 0 0 0 0 0 2.3969 -0.1754 -0.1924 N 0 0 0 0 0 0 1.1872 -2.2426 -0.1456 C 0 0 0 0 0 0 0.8232 -2.9674 -1.7727 S 0 0 0 0 0 0 0.8788 -4.6733 -1.3485 C 0 0 0 0 0 0 1.0554 -5.1362 -0.1042 N 0 0 0 0 0 0 1.0497 -6.5264 -0.1135 C 0 0 0 0 0 0 1.2090 -7.3758 1.0024 C 0 0 0 0 0 0 1.1841 -8.7779 0.8652 C 0 0 0 0 0 0 0.9969 -9.3583 -0.4038 C 0 0 0 0 0 0 0.8349 -8.5374 -1.5360 C 0 0 0 0 0 0 0.8618 -7.1382 -1.3871 C 0 0 0 0 0 0 0.6872 -5.8907 -2.6161 S 0 0 0 0 0 0 -1.1185 2.0406 -0.0729 N 0 0 0 0 0 0 4.5371 8.0041 -1.9411 H 0 0 0 0 0 0 2.7658 8.0175 -2.1206 H 0 0 0 0 0 0 3.5781 9.2869 -1.2126 H 0 0 0 0 0 0 3.4120 5.9540 1.8441 H 0 0 0 0 0 0 3.4757 3.4768 1.8856 H 0 0 0 0 0 0 3.6913 3.4175 -2.4205 H 0 0 0 0 0 0 3.6343 5.8664 -2.4731 H 0 0 0 0 0 0 2.1392 -2.6365 0.2134 H 0 0 0 0 0 0 0.4264 -2.5665 0.5648 H 0 0 0 0 0 0 1.3530 -6.9301 1.9744 H 0 0 0 0 0 0 1.3092 -9.4080 1.7349 H 0 0 0 0 0 0 0.9785 -10.4355 -0.5071 H 0 0 0 0 0 0 0.6912 -8.9717 -2.5147 H 0 0 0 0 0 0 -2.0371 1.6194 -0.0404 H 0 0 0 0 0 0 -1.1595 3.0480 -0.0917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03857128 > -26.8549 > 8.57412e-05 > 1 > ZINC03857128-4481 $$$$ ZINC03857131 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1216 -2.9489 -4.4970 C 0 0 0 0 0 0 -3.3046 -2.3867 -3.3518 C 0 0 0 0 0 0 -3.3653 -2.9845 -2.0775 C 0 0 0 0 0 0 -2.6062 -2.4559 -1.0175 C 0 0 0 0 0 0 -1.7827 -1.3339 -1.2294 C 0 0 0 0 0 0 -1.7028 -0.7318 -2.5036 C 0 0 0 0 0 0 -2.4773 -1.2643 -3.5636 C 0 0 0 0 0 0 -0.8567 0.4049 -2.6268 N 0 0 0 0 0 0 -0.4231 1.0454 -3.7300 C 0 0 0 0 0 0 -0.6722 0.7022 -4.8833 O 0 0 0 0 0 0 0.4802 2.2590 -3.5034 C 0 0 0 0 0 0 -0.2673 3.3840 -2.8445 C 0 0 0 0 0 0 -0.2695 3.6186 -1.5836 N 0 0 0 0 0 0 -1.0234 4.6716 -1.2989 N 0 0 0 0 0 0 -1.1173 4.9849 -0.3393 H 0 0 0 0 0 0 -1.6758 5.3525 -2.3229 C 0 0 0 0 0 0 -2.4508 6.3928 -2.2477 N 0 0 0 0 0 0 -2.7367 6.9963 -1.0335 C 0 0 0 0 0 0 -2.2925 6.7076 0.0817 O 0 0 0 0 0 0 -3.6329 7.9728 -1.2336 N 0 0 0 0 0 0 -4.2251 8.8524 -0.2901 C 0 0 0 0 0 0 -5.4983 9.3763 -0.5987 C 0 0 0 0 0 0 -6.1338 10.2711 0.2840 C 0 0 0 0 0 0 -5.4952 10.6578 1.4761 C 0 0 0 0 0 0 -4.2184 10.1541 1.7835 C 0 0 0 0 0 0 -3.5803 9.2585 0.9032 C 0 0 0 0 0 0 -6.1060 11.5183 2.3232 F 0 0 0 0 0 0 -1.2315 4.4887 -3.8421 S 0 0 0 0 0 0 -4.9834 -3.5069 -4.1298 H 0 0 0 0 0 0 -4.4889 -2.1475 -5.1390 H 0 0 0 0 0 0 -3.5096 -3.6188 -5.1012 H 0 0 0 0 0 0 -3.9940 -3.8470 -1.9076 H 0 0 0 0 0 0 -2.6560 -2.9126 -0.0399 H 0 0 0 0 0 0 -1.2090 -0.9450 -0.4010 H 0 0 0 0 0 0 -2.4587 -0.8241 -4.5489 H 0 0 0 0 0 0 -0.5278 0.7899 -1.7552 H 0 0 0 0 0 0 1.3371 1.9631 -2.8980 H 0 0 0 0 0 0 0.8797 2.5918 -4.4620 H 0 0 0 0 0 0 -3.9728 8.0366 -2.1809 H 0 0 0 0 0 0 -6.0013 9.0892 -1.5105 H 0 0 0 0 0 0 -7.1116 10.6644 0.0494 H 0 0 0 0 0 0 -3.7276 10.4617 2.6946 H 0 0 0 0 0 0 -2.5921 8.9059 1.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03857131 > 2.62879 > 0.000100153 > 1 > ZINC03857131-4482 $$$$ ZINC03857168 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.2673 -1.8317 1.6523 C 0 0 0 0 0 0 6.8732 -1.4494 0.3103 C 0 0 0 0 0 0 8.2038 -1.4930 0.0933 C 0 0 0 0 0 0 8.7675 -1.1283 -1.1824 C 0 0 0 0 0 0 7.9434 -0.7385 -2.1662 C 0 0 0 0 0 0 6.5379 -0.6721 -1.9986 N 0 0 0 0 0 0 5.9469 -1.0292 -0.7415 C 0 0 0 0 0 0 4.6594 -0.9694 -0.5812 N 0 0 0 0 0 0 3.8353 -0.5637 -1.6195 C 0 0 0 0 0 0 4.3250 -0.2136 -2.8281 C 0 0 0 0 0 0 5.7742 -0.2562 -3.0599 C 0 0 0 0 0 0 6.2643 0.0701 -4.1474 O 0 0 0 0 0 0 3.4652 0.2648 -3.9018 C 0 0 0 0 0 0 2.7939 1.4350 -3.8664 C 0 0 0 0 0 0 1.8760 1.8797 -4.9019 C 0 0 0 0 0 0 1.5894 1.2249 -5.9045 O 0 0 0 0 0 0 1.3544 3.0956 -4.6240 N 0 0 0 0 0 0 1.7519 3.7020 -3.4735 C 0 0 0 0 0 0 1.3071 5.2021 -2.8878 S 0 0 0 0 0 0 2.8673 2.6769 -2.6306 S 0 0 0 0 0 0 0.3917 3.7420 -5.5348 C 0 0 0 0 0 0 2.4861 -0.5892 -1.3102 N 0 0 0 0 0 0 1.8721 -0.2299 -0.0452 C 0 0 0 0 0 0 0.8171 0.8393 -0.2466 C 0 0 0 0 0 0 -0.2726 0.6033 -1.1126 C 0 0 0 0 0 0 -1.2259 1.6141 -1.3427 C 0 0 0 0 0 0 -1.0953 2.8623 -0.7047 C 0 0 0 0 0 0 -0.0138 3.0985 0.1657 C 0 0 0 0 0 0 0.9412 2.0890 0.3948 C 0 0 0 0 0 0 5.5704 -2.6622 1.5326 H 0 0 0 0 0 0 7.0334 -2.1344 2.3661 H 0 0 0 0 0 0 5.7228 -0.9882 2.0784 H 0 0 0 0 0 0 8.8667 -1.8068 0.8867 H 0 0 0 0 0 0 9.8361 -1.1688 -1.3441 H 0 0 0 0 0 0 8.3234 -0.4573 -3.1397 H 0 0 0 0 0 0 3.3318 -0.3838 -4.7570 H 0 0 0 0 0 0 0.7870 4.6900 -5.9026 H 0 0 0 0 0 0 0.1499 3.1401 -6.4120 H 0 0 0 0 0 0 -0.5498 3.9414 -5.0210 H 0 0 0 0 0 0 1.8635 -0.4444 -2.0916 H 0 0 0 0 0 0 2.6270 0.1216 0.6596 H 0 0 0 0 0 0 1.4127 -1.1148 0.3964 H 0 0 0 0 0 0 -0.3801 -0.3535 -1.6035 H 0 0 0 0 0 0 -2.0591 1.4323 -2.0066 H 0 0 0 0 0 0 -1.8230 3.6414 -0.8826 H 0 0 0 0 0 0 0.0882 4.0598 0.6491 H 0 0 0 0 0 0 1.7765 2.2841 1.0522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03857168 > 33.5777 > 8.10307e-05 > 1 > ZINC03857168-4483 $$$$ ZINC03857193 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.6445 -0.0526 -1.5165 C 0 0 0 0 0 0 -5.6094 -0.7456 -0.7621 C 0 0 0 0 0 0 -6.2269 -0.1223 0.3368 C 0 0 0 0 0 0 -5.8836 1.2011 0.6768 C 0 0 0 0 0 0 -4.9218 1.8979 -0.0807 C 0 0 0 0 0 0 -4.2880 1.2698 -1.1785 C 0 0 0 0 0 0 -3.3217 1.9158 -1.9923 N 0 0 0 0 0 0 -2.4165 2.8399 -1.6307 C 0 0 0 0 0 0 -2.3440 3.3430 -0.5126 O 0 0 0 0 0 0 -1.3833 3.2339 -2.6925 C 0 0 0 0 0 0 -0.4063 2.0992 -3.1161 C 0 0 0 0 0 0 0.1656 1.3172 -1.9878 N 0 0 0 0 0 0 -0.4007 0.1463 -1.6103 C 0 0 0 0 0 0 -1.3215 -0.3699 -2.2456 O 0 0 0 0 0 0 0.1942 -0.3771 -0.3846 C 0 0 0 0 0 0 -0.2739 -1.3694 0.4041 C 0 0 0 0 0 0 -1.4586 -2.2185 0.2087 C 0 0 0 0 0 0 -1.6381 -3.0041 -0.9616 C 0 0 0 0 0 0 -2.8010 -3.7884 -1.1392 C 0 0 0 0 0 0 -3.7631 -3.7717 -0.1180 C 0 0 0 0 0 0 -3.5840 -3.0308 1.0306 C 0 0 0 0 0 0 -2.4381 -2.2465 1.2298 C 0 0 0 0 0 0 -4.6565 -3.1871 1.8465 O 0 0 0 0 0 0 -5.5486 -4.0183 1.1497 C 0 0 0 0 0 0 -4.9589 -4.4106 -0.0646 O 0 0 0 0 0 0 1.5777 0.6204 0.0019 S 0 0 0 0 0 0 1.2470 1.7418 -1.2786 C 0 0 0 0 0 0 2.1898 3.0979 -1.5231 S 0 0 0 0 0 0 -7.1565 -0.8048 1.0641 O 0 0 0 0 0 0 -4.1664 -0.5572 -2.3438 H 0 0 0 0 0 0 -5.8647 -1.7624 -1.0222 H 0 0 0 0 0 0 -6.3510 1.6963 1.5145 H 0 0 0 0 0 0 -4.6809 2.9150 0.1920 H 0 0 0 0 0 0 -3.1721 1.4950 -2.8961 H 0 0 0 0 0 0 -0.8092 4.0732 -2.2969 H 0 0 0 0 0 0 -1.9058 3.6240 -3.5664 H 0 0 0 0 0 0 0.3918 2.5247 -3.7255 H 0 0 0 0 0 0 -0.9231 1.4409 -3.8161 H 0 0 0 0 0 0 0.2825 -1.5862 1.3044 H 0 0 0 0 0 0 -0.8900 -2.9903 -1.7405 H 0 0 0 0 0 0 -2.9525 -4.3726 -2.0342 H 0 0 0 0 0 0 -2.3302 -1.6617 2.1310 H 0 0 0 0 0 0 -6.4703 -3.4703 0.9477 H 0 0 0 0 0 0 -5.7770 -4.8988 1.7507 H 0 0 0 0 0 0 -7.4699 -0.3206 1.8122 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 45 1 0 0 0 M END > ZINC03857193 > 14.4179 > 0.000128903 > 1 > ZINC03857193-4484 $$$$ ZINC03857194 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.4722 -0.5367 0.4702 C 0 0 0 0 0 0 -1.5477 -1.2634 -0.3041 C 0 0 0 0 0 0 -0.5373 -0.5861 -1.0130 C 0 0 0 0 0 0 -0.4527 0.8188 -0.9465 C 0 0 0 0 0 0 -1.3763 1.5532 -0.1731 C 0 0 0 0 0 0 -2.3902 0.8678 0.5382 C 0 0 0 0 0 0 -1.1947 2.9592 -0.1822 N 0 0 0 0 0 0 -1.8863 3.9344 0.4266 C 0 0 0 0 0 0 -2.8635 3.7530 1.1494 O 0 0 0 0 0 0 -1.3846 5.3602 0.1795 C 0 0 0 0 0 0 -2.5259 6.4027 0.1839 C 0 0 0 0 0 0 -2.0504 7.7583 -0.1796 N 0 0 0 0 0 0 -1.9909 8.1337 -1.4789 C 0 0 0 0 0 0 -2.3230 7.3850 -2.3966 O 0 0 0 0 0 0 -1.4993 9.5016 -1.6310 C 0 0 0 0 0 0 -1.3162 10.2059 -2.7706 C 0 0 0 0 0 0 -1.4309 9.7776 -4.1750 C 0 0 0 0 0 0 -2.1376 10.6105 -5.0819 C 0 0 0 0 0 0 -2.2690 10.2599 -6.4451 C 0 0 0 0 0 0 -1.6720 9.0648 -6.8730 C 0 0 0 0 0 0 -0.9757 8.2537 -6.0026 C 0 0 0 0 0 0 -0.8324 8.5812 -4.6453 C 0 0 0 0 0 0 -0.4973 7.1740 -6.6715 O 0 0 0 0 0 0 -0.9326 7.3216 -7.9987 C 0 0 0 0 0 0 -1.6565 8.5198 -8.1154 O 0 0 0 0 0 0 -1.2143 10.1470 -0.0311 S 0 0 0 0 0 0 -1.6588 8.6679 0.7535 C 0 0 0 0 0 0 -1.5632 8.5030 2.4119 S 0 0 0 0 0 0 0.5272 1.4837 -1.6321 O 0 0 0 0 0 0 -3.2485 -1.0546 1.0151 H 0 0 0 0 0 0 -1.6147 -2.3406 -0.3534 H 0 0 0 0 0 0 0.1655 -1.1556 -1.6026 H 0 0 0 0 0 0 -3.1151 1.3927 1.1410 H 0 0 0 0 0 0 -0.4118 3.2354 -0.7578 H 0 0 0 0 0 0 -0.6519 5.5983 0.9509 H 0 0 0 0 0 0 -0.8630 5.3913 -0.7782 H 0 0 0 0 0 0 -3.3047 6.0834 -0.5123 H 0 0 0 0 0 0 -3.0338 6.3989 1.1495 H 0 0 0 0 0 0 -0.9596 11.2192 -2.6556 H 0 0 0 0 0 0 -2.5909 11.5261 -4.7307 H 0 0 0 0 0 0 -2.8102 10.8872 -7.1375 H 0 0 0 0 0 0 -0.2796 7.9278 -3.9877 H 0 0 0 0 0 0 -1.5733 6.4808 -8.2674 H 0 0 0 0 0 0 -0.0710 7.3472 -8.6666 H 0 0 0 0 0 0 1.0810 0.9052 -2.1339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 45 1 0 0 0 M END > ZINC03857194 > 11.5596 > 0.000105694 > 1 > ZINC03857194-4485 $$$$ ZINC03857195 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2775 4.2756 3.8163 C 0 0 0 0 0 0 -4.1628 3.7488 2.8570 C 0 0 0 0 0 0 -3.7985 3.7001 1.4938 C 0 0 0 0 0 0 -2.5202 4.1729 1.1057 C 0 0 0 0 0 0 -1.6345 4.6990 2.0684 C 0 0 0 0 0 0 -2.0134 4.7518 3.4220 C 0 0 0 0 0 0 -0.4053 5.1593 1.6977 O 0 0 0 0 0 0 -4.7521 3.1434 0.5976 N 0 0 0 0 0 0 -4.7879 3.1473 -0.7465 C 0 0 0 0 0 0 -3.9557 3.6950 -1.4644 O 0 0 0 0 0 0 -5.9489 2.3915 -1.4076 C 0 0 0 0 0 0 -7.3623 2.8850 -0.9965 C 0 0 0 0 0 0 -8.1437 1.8545 -0.2647 N 0 0 0 0 0 0 -7.9474 1.6685 1.0593 C 0 0 0 0 0 0 -7.1558 2.3549 1.7044 O 0 0 0 0 0 0 -8.7613 0.5825 1.5947 C 0 0 0 0 0 0 -8.7573 0.0963 2.8563 C 0 0 0 0 0 0 -7.8486 0.4375 3.9639 C 0 0 0 0 0 0 -8.3941 0.7867 5.2268 C 0 0 0 0 0 0 -7.5550 1.1307 6.3122 C 0 0 0 0 0 0 -6.1677 1.1066 6.1012 C 0 0 0 0 0 0 -5.6297 0.7513 4.8833 C 0 0 0 0 0 0 -6.4412 0.4029 3.7937 C 0 0 0 0 0 0 -4.2758 0.8054 4.9487 O 0 0 0 0 0 0 -3.9713 1.2082 6.2591 C 0 0 0 0 0 0 -5.1680 1.3973 6.9715 O 0 0 0 0 0 0 -9.7898 0.0066 0.3033 S 0 0 0 0 0 0 -9.0681 1.0600 -0.8718 C 0 0 0 0 0 0 -9.5143 1.0082 -2.4786 S 0 0 0 0 0 0 -3.5704 4.3157 4.8546 H 0 0 0 0 0 0 -5.1281 3.3835 3.1801 H 0 0 0 0 0 0 -2.2028 4.1330 0.0758 H 0 0 0 0 0 0 -1.3328 5.1574 4.1566 H 0 0 0 0 0 0 -0.2599 5.1169 0.7646 H 0 0 0 0 0 0 -5.5718 2.7478 1.0524 H 0 0 0 0 0 0 -5.8400 2.4946 -2.4885 H 0 0 0 0 0 0 -5.8220 1.3274 -1.2059 H 0 0 0 0 0 0 -7.2918 3.7873 -0.3845 H 0 0 0 0 0 0 -7.8848 3.2437 -1.8834 H 0 0 0 0 0 0 -9.4430 -0.7091 3.0768 H 0 0 0 0 0 0 -9.4655 0.8053 5.3650 H 0 0 0 0 0 0 -7.9634 1.4072 7.2728 H 0 0 0 0 0 0 -5.9906 0.1288 2.8520 H 0 0 0 0 0 0 -3.4062 2.1406 6.2331 H 0 0 0 0 0 0 -3.3720 0.4389 6.7474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03857195 > 24.5903 > 0.000131924 > 1 > ZINC03857195-4486 $$$$ ZINC03857197 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 13.8094 7.9255 1.1603 C 0 0 0 0 0 0 12.5929 8.1197 0.2491 C 0 0 0 0 0 0 11.5708 7.0136 0.4243 C 0 0 0 0 0 0 10.5432 7.1415 1.3795 C 0 0 0 0 0 0 9.5976 6.1110 1.5429 C 0 0 0 0 0 0 9.6641 4.9391 0.7600 C 0 0 0 0 0 0 10.6990 4.8177 -0.1949 C 0 0 0 0 0 0 11.6471 5.8459 -0.3602 C 0 0 0 0 0 0 8.6299 3.9085 0.9587 C 0 0 0 0 0 0 8.0959 3.0668 0.0472 C 0 0 0 0 0 0 7.1037 2.0583 0.3863 C 0 0 0 0 0 0 6.7107 1.8211 1.5302 O 0 0 0 0 0 0 6.6614 1.3913 -0.7021 N 0 0 0 0 0 0 7.2459 1.6832 -1.8949 C 0 0 0 0 0 0 7.0164 0.9621 -3.3849 S 0 0 0 0 0 0 8.3721 2.9837 -1.6827 S 0 0 0 0 0 0 5.6857 0.2899 -0.5447 C 0 0 0 0 0 0 4.2482 0.8042 -0.6788 C 0 0 0 0 0 0 4.0466 1.9658 -1.0314 O 0 0 0 0 0 0 3.2822 -0.0914 -0.4129 N 0 0 0 0 0 0 1.8704 0.0735 -0.4421 C 0 0 0 0 0 0 1.0846 -1.0972 -0.5099 C 0 0 0 0 0 0 -0.3207 -1.0152 -0.5242 C 0 0 0 0 0 0 -0.9550 0.2382 -0.4630 C 0 0 0 0 0 0 -0.1822 1.4121 -0.3828 C 0 0 0 0 0 0 1.2236 1.3315 -0.3678 C 0 0 0 0 0 0 -2.3159 0.3040 -0.4780 O 0 0 0 0 0 0 13.5160 7.9178 2.2105 H 0 0 0 0 0 0 14.3127 6.9819 0.9477 H 0 0 0 0 0 0 14.5331 8.7288 1.0217 H 0 0 0 0 0 0 12.9104 8.1548 -0.7939 H 0 0 0 0 0 0 12.1219 9.0815 0.4565 H 0 0 0 0 0 0 10.4756 8.0302 1.9902 H 0 0 0 0 0 0 8.8116 6.2289 2.2750 H 0 0 0 0 0 0 10.7966 3.9274 -0.7958 H 0 0 0 0 0 0 12.4369 5.7319 -1.0886 H 0 0 0 0 0 0 8.3033 3.7983 1.9847 H 0 0 0 0 0 0 5.7925 -0.1870 0.4312 H 0 0 0 0 0 0 5.8449 -0.5167 -1.2600 H 0 0 0 0 0 0 3.6025 -1.0230 -0.2041 H 0 0 0 0 0 0 1.5486 -2.0710 -0.5591 H 0 0 0 0 0 0 -0.9146 -1.9156 -0.5827 H 0 0 0 0 0 0 -0.6529 2.3824 -0.3287 H 0 0 0 0 0 0 1.7842 2.2508 -0.2908 H 0 0 0 0 0 0 -2.6532 1.1859 -0.4519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03857197 > -34.2136 > 6.17764e-05 > 1 > ZINC03857197-4487 $$$$ ZINC03857198 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.5045 6.5130 0.5982 C 0 0 0 0 0 0 7.3228 5.2872 -0.3033 C 0 0 0 0 0 0 5.9435 4.6751 -0.1567 C 0 0 0 0 0 0 4.8843 5.1068 -0.9791 C 0 0 0 0 0 0 3.6033 4.5393 -0.8383 C 0 0 0 0 0 0 3.3593 3.5372 0.1245 C 0 0 0 0 0 0 4.4268 3.1107 0.9468 C 0 0 0 0 0 0 5.7089 3.6769 0.8095 C 0 0 0 0 0 0 2.0046 2.9633 0.2052 C 0 0 0 0 0 0 1.6438 1.7029 0.5305 C 0 0 0 0 0 0 0.2565 1.2733 0.6154 C 0 0 0 0 0 0 -0.7159 2.0182 0.4773 O 0 0 0 0 0 0 0.1462 -0.0471 0.8783 N 0 0 0 0 0 0 1.2956 -0.7379 1.1051 C 0 0 0 0 0 0 1.4942 -2.3310 1.5694 S 0 0 0 0 0 0 2.6555 0.3093 0.8623 S 0 0 0 0 0 0 -1.1925 -0.6531 1.0522 C 0 0 0 0 0 0 -1.7243 -1.2011 -0.2766 C 0 0 0 0 0 0 -0.9729 -1.2782 -1.2481 O 0 0 0 0 0 0 -3.0186 -1.5621 -0.2818 N 0 0 0 0 0 0 -3.7961 -2.1099 -1.3402 C 0 0 0 0 0 0 -3.2403 -2.7551 -2.4720 C 0 0 0 0 0 0 -4.0796 -3.2898 -3.4689 C 0 0 0 0 0 0 -5.4785 -3.1952 -3.3454 C 0 0 0 0 0 0 -6.0391 -2.5669 -2.2171 C 0 0 0 0 0 0 -5.2010 -2.0316 -1.2201 C 0 0 0 0 0 0 -7.3927 -2.4729 -2.0788 O 0 0 0 0 0 0 6.7775 7.2889 0.3569 H 0 0 0 0 0 0 7.3759 6.2505 1.6486 H 0 0 0 0 0 0 8.5004 6.9402 0.4802 H 0 0 0 0 0 0 8.0774 4.5358 -0.0669 H 0 0 0 0 0 0 7.4850 5.5643 -1.3458 H 0 0 0 0 0 0 5.0498 5.8742 -1.7214 H 0 0 0 0 0 0 2.8041 4.8769 -1.4825 H 0 0 0 0 0 0 4.2740 2.3636 1.7095 H 0 0 0 0 0 0 6.5109 3.3451 1.4530 H 0 0 0 0 0 0 1.2090 3.6734 0.0206 H 0 0 0 0 0 0 -1.1992 -1.4521 1.7932 H 0 0 0 0 0 0 -1.9031 0.0805 1.4370 H 0 0 0 0 0 0 -3.5248 -1.3690 0.5672 H 0 0 0 0 0 0 -2.1725 -2.8596 -2.5950 H 0 0 0 0 0 0 -3.6449 -3.7765 -4.3295 H 0 0 0 0 0 0 -6.1074 -3.6110 -4.1188 H 0 0 0 0 0 0 -5.6528 -1.5529 -0.3637 H 0 0 0 0 0 0 -7.8755 -2.8430 -2.8017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03857198 > -26.0087 > 6.60551e-05 > 1 > ZINC03857198-4488 $$$$ ZINC03857228 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2288 0.5699 -1.6679 C 0 0 0 0 0 0 -1.1148 1.6506 -0.6125 C 0 0 0 0 0 0 -0.9855 1.3024 0.7465 C 0 0 0 0 0 0 -0.8888 2.3103 1.7232 C 0 0 0 0 0 0 -0.9185 3.6659 1.3445 C 0 0 0 0 0 0 -1.0395 4.0295 -0.0139 C 0 0 0 0 0 0 -1.1466 3.0090 -0.9906 C 0 0 0 0 0 0 -1.0781 5.4204 -0.3085 N 0 0 0 0 0 0 -0.9556 6.0568 -1.4897 C 0 0 0 0 0 0 -0.7333 5.5028 -2.5638 O 0 0 0 0 0 0 -1.0573 7.5830 -1.4571 C 0 0 0 0 0 0 -2.4339 8.0340 -1.0568 C 0 0 0 0 0 0 -2.7773 8.3576 0.1358 N 0 0 0 0 0 0 -4.0556 8.7067 0.1821 N 0 0 0 0 0 0 -4.4736 8.9948 1.0598 H 0 0 0 0 0 0 -4.8215 8.6853 -0.9800 C 0 0 0 0 0 0 -6.0748 8.9895 -1.1375 N 0 0 0 0 0 0 -6.8591 9.4006 -0.0710 C 0 0 0 0 0 0 -6.5336 9.5046 1.1156 O 0 0 0 0 0 0 -8.0808 9.7121 -0.5242 N 0 0 0 0 0 0 -9.2015 10.2148 0.1911 C 0 0 0 0 0 0 -9.4549 9.8700 1.5403 C 0 0 0 0 0 0 -10.5924 10.3684 2.2026 C 0 0 0 0 0 0 -11.4933 11.2065 1.5213 C 0 0 0 0 0 0 -11.2587 11.5404 0.1747 C 0 0 0 0 0 0 -10.1204 11.0451 -0.4961 C 0 0 0 0 0 0 -9.8936 11.4212 -1.9503 C 0 0 0 0 0 0 -3.7069 8.1374 -2.2873 S 0 0 0 0 0 0 -2.2774 0.3634 -1.8829 H 0 0 0 0 0 0 -0.7434 0.8810 -2.5936 H 0 0 0 0 0 0 -0.7565 -0.3550 -1.3359 H 0 0 0 0 0 0 -0.9635 0.2638 1.0448 H 0 0 0 0 0 0 -0.7924 2.0425 2.7652 H 0 0 0 0 0 0 -0.8432 4.4230 2.1112 H 0 0 0 0 0 0 -1.2624 3.2447 -2.0375 H 0 0 0 0 0 0 -1.2126 6.0235 0.4880 H 0 0 0 0 0 0 -0.3104 7.9792 -0.7691 H 0 0 0 0 0 0 -0.8104 7.9793 -2.4426 H 0 0 0 0 0 0 -8.1828 9.6625 -1.5252 H 0 0 0 0 0 0 -8.7934 9.2106 2.0812 H 0 0 0 0 0 0 -10.7757 10.1012 3.2329 H 0 0 0 0 0 0 -12.3673 11.5880 2.0291 H 0 0 0 0 0 0 -11.9605 12.1795 -0.3410 H 0 0 0 0 0 0 -9.9339 10.5336 -2.5819 H 0 0 0 0 0 0 -10.6497 12.1219 -2.3046 H 0 0 0 0 0 0 -8.9176 11.8918 -2.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03857228 > 3.18941 > 8.31052e-05 > 1 > ZINC03857228-4489 $$$$ ZINC03857239 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8571 0.4745 0.5227 C 0 0 0 0 0 0 -0.2135 1.1693 1.1433 O 0 0 0 0 0 0 -0.1965 2.5488 1.1357 C 0 0 0 0 0 0 0.8411 3.3168 0.5536 C 0 0 0 0 0 0 0.7945 4.7222 0.5808 C 0 0 0 0 0 0 -0.2851 5.3919 1.1925 C 0 0 0 0 0 0 -1.3174 4.6262 1.7717 C 0 0 0 0 0 0 -1.2844 3.2091 1.7503 C 0 0 0 0 0 0 -2.2683 2.4135 2.3013 O 0 0 0 0 0 0 -3.3819 3.0400 2.9190 C 0 0 0 0 0 0 -0.3999 6.8609 1.2288 C 0 0 0 0 0 0 0.0293 7.7605 0.3171 C 0 0 0 0 0 0 -0.1114 9.1975 0.4960 C 0 0 0 0 0 0 -0.5581 9.7341 1.5117 O 0 0 0 0 0 0 0.3166 9.8904 -0.5818 N 0 0 0 0 0 0 0.8774 9.1821 -1.5983 C 0 0 0 0 0 0 1.6050 9.7401 -2.9952 S 0 0 0 0 0 0 0.7682 7.4874 -1.2497 S 0 0 0 0 0 0 0.2957 11.3700 -0.5626 C 0 0 0 0 0 0 -1.0142 11.9095 -1.1477 C 0 0 0 0 0 0 -1.8181 11.1322 -1.6614 O 0 0 0 0 0 0 -1.1811 13.2408 -1.0716 N 0 0 0 0 0 0 -2.2732 14.0368 -1.5135 C 0 0 0 0 0 0 -2.0405 15.4196 -1.6751 C 0 0 0 0 0 0 -3.0778 16.2752 -2.0922 C 0 0 0 0 0 0 -4.3606 15.7579 -2.3445 C 0 0 0 0 0 0 -4.6080 14.3825 -2.1750 C 0 0 0 0 0 0 -3.5715 13.5257 -1.7573 C 0 0 0 0 0 0 -5.3557 16.5966 -2.7480 O 0 0 0 0 0 0 0.6865 -0.5984 0.6102 H 0 0 0 0 0 0 1.8096 0.6966 1.0055 H 0 0 0 0 0 0 0.9239 0.7116 -0.5399 H 0 0 0 0 0 0 1.6904 2.8497 0.0805 H 0 0 0 0 0 0 1.6137 5.2726 0.1456 H 0 0 0 0 0 0 -2.1409 5.1520 2.2290 H 0 0 0 0 0 0 -3.0748 3.6541 3.7666 H 0 0 0 0 0 0 -3.9396 3.6523 2.2092 H 0 0 0 0 0 0 -4.0598 2.2745 3.2963 H 0 0 0 0 0 0 -0.8487 7.2508 2.1335 H 0 0 0 0 0 0 0.3994 11.7473 0.4562 H 0 0 0 0 0 0 1.1358 11.8077 -1.1014 H 0 0 0 0 0 0 -0.4043 13.7524 -0.6859 H 0 0 0 0 0 0 -1.0636 15.8403 -1.4889 H 0 0 0 0 0 0 -2.8896 17.3313 -2.2197 H 0 0 0 0 0 0 -5.5887 13.9696 -2.3583 H 0 0 0 0 0 0 -3.8007 12.4793 -1.6236 H 0 0 0 0 0 0 -6.1771 16.1599 -2.9119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03857239 > -25.2241 > 8.87255e-05 > 1 > ZINC03857239-4490 $$$$ ZINC03857241 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.7595 7.2984 -1.8423 C 0 0 0 0 0 0 6.6801 6.0972 -1.0905 O 0 0 0 0 0 0 5.4389 5.5332 -0.8793 C 0 0 0 0 0 0 4.2316 6.0890 -1.3679 C 0 0 0 0 0 0 3.0003 5.4582 -1.1159 C 0 0 0 0 0 0 2.9435 4.2651 -0.3712 C 0 0 0 0 0 0 4.1469 3.7119 0.1179 C 0 0 0 0 0 0 5.3958 4.3350 -0.1309 C 0 0 0 0 0 0 6.6004 3.8386 0.3244 O 0 0 0 0 0 0 6.6079 2.5992 1.0160 C 0 0 0 0 0 0 1.6280 3.6339 -0.1638 C 0 0 0 0 0 0 1.3329 2.3186 -0.0756 C 0 0 0 0 0 0 -0.0121 1.8238 0.1745 C 0 0 0 0 0 0 -0.9883 2.5403 0.4043 O 0 0 0 0 0 0 -0.0744 0.4748 0.1396 N 0 0 0 0 0 0 1.0939 -0.2013 -0.0261 C 0 0 0 0 0 0 1.3739 -1.8482 0.0102 S 0 0 0 0 0 0 2.3838 0.9291 -0.2786 S 0 0 0 0 0 0 -1.3556 -0.2102 0.4207 C 0 0 0 0 0 0 -2.1374 -0.4648 -0.8728 C 0 0 0 0 0 0 -1.5954 -0.2693 -1.9602 O 0 0 0 0 0 0 -3.4023 -0.8898 -0.7153 N 0 0 0 0 0 0 -4.3700 -1.2210 -1.7045 C 0 0 0 0 0 0 -4.0449 -1.5540 -3.0423 C 0 0 0 0 0 0 -5.0610 -1.8905 -3.9579 C 0 0 0 0 0 0 -6.4079 -1.9069 -3.5499 C 0 0 0 0 0 0 -6.7382 -1.5897 -2.2186 C 0 0 0 0 0 0 -5.7233 -1.2528 -1.3023 C 0 0 0 0 0 0 -8.0378 -1.6075 -1.8052 O 0 0 0 0 0 0 6.3839 7.1595 -2.8569 H 0 0 0 0 0 0 6.2111 8.1082 -1.3592 H 0 0 0 0 0 0 7.8024 7.6062 -1.9169 H 0 0 0 0 0 0 4.2225 7.0007 -1.9442 H 0 0 0 0 0 0 2.0933 5.8969 -1.5068 H 0 0 0 0 0 0 4.0995 2.8146 0.7105 H 0 0 0 0 0 0 7.6355 2.3337 1.2640 H 0 0 0 0 0 0 6.0497 2.6616 1.9509 H 0 0 0 0 0 0 6.1996 1.7957 0.4013 H 0 0 0 0 0 0 0.8147 4.3340 -0.0212 H 0 0 0 0 0 0 -1.2201 -1.1556 0.9456 H 0 0 0 0 0 0 -1.9761 0.3868 1.0913 H 0 0 0 0 0 0 -3.7302 -0.9300 0.2362 H 0 0 0 0 0 0 -3.0221 -1.5663 -3.3888 H 0 0 0 0 0 0 -4.8020 -2.1394 -4.9766 H 0 0 0 0 0 0 -7.1744 -2.1677 -4.2648 H 0 0 0 0 0 0 -5.9999 -1.0120 -0.2864 H 0 0 0 0 0 0 -8.6516 -1.8286 -2.4886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03857241 > -17.2097 > 7.04034e-05 > 1 > ZINC03857241-4491 $$$$ ZINC03857260 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.2629 -0.4591 3.6441 C 0 0 0 0 0 0 -9.1793 0.3087 2.9046 C 0 0 0 0 0 0 -7.8325 0.1007 3.2837 C 0 0 0 0 0 0 -6.7888 0.7845 2.6312 C 0 0 0 0 0 0 -7.1007 1.6766 1.5873 C 0 0 0 0 0 0 -8.4325 1.9021 1.1916 C 0 0 0 0 0 0 -9.4741 1.2158 1.8478 C 0 0 0 0 0 0 -11.1575 1.5728 1.3034 S 0 0 0 0 0 0 -11.1062 2.3797 0.0759 O 0 0 0 0 0 0 -11.9572 0.3421 1.3593 O 0 0 0 0 0 0 -11.7442 2.5972 2.5469 N 0 0 2 0 0 0 -11.1987 3.9489 2.6705 C 0 0 0 0 0 0 -6.0143 2.4064 0.9138 C 0 0 0 0 0 0 -4.8588 1.7541 0.2438 C 0 0 0 0 0 0 -4.8599 0.3629 -0.0143 C 0 0 0 0 0 0 -3.8167 -0.2291 -0.7488 C 0 0 0 0 0 0 -2.7808 0.5708 -1.2600 C 0 0 0 0 0 0 -2.7750 1.9566 -1.0149 C 0 0 0 0 0 0 -3.7843 2.5603 -0.2242 C 0 0 0 0 0 0 -3.8503 4.0448 0.0809 C 0 0 0 0 0 0 -2.8717 4.8975 0.0850 N 0 0 0 0 0 0 -1.5307 4.5217 0.0108 C 0 0 0 0 0 0 -0.7394 5.0101 -1.0498 C 0 0 0 0 0 0 0.6240 4.6666 -1.1360 C 0 0 0 0 0 0 1.2075 3.8460 -0.1531 C 0 0 0 0 0 0 0.4304 3.3744 0.9209 C 0 0 0 0 0 0 -0.9328 3.7175 1.0089 C 0 0 0 0 0 0 2.5168 3.5143 -0.2380 F 0 0 0 0 0 0 -5.1402 4.4710 0.3822 N 0 0 0 0 0 0 -5.2665 5.4713 0.4404 H 0 0 0 0 0 0 -6.1135 3.6990 0.9061 N 0 0 0 0 0 0 -10.6793 -1.2372 3.0031 H 0 0 0 0 0 0 -9.8693 -0.9433 4.5382 H 0 0 0 0 0 0 -11.0728 0.1978 3.9584 H 0 0 0 0 0 0 -7.5908 -0.5861 4.0826 H 0 0 0 0 0 0 -5.7629 0.6265 2.9347 H 0 0 0 0 0 0 -8.6591 2.5965 0.3948 H 0 0 0 0 0 0 -11.8421 2.0917 3.4240 H 0 0 0 0 0 0 -11.7337 4.5025 3.4421 H 0 0 0 0 0 0 -10.1404 3.9137 2.9309 H 0 0 0 0 0 0 -11.3059 4.4841 1.7255 H 0 0 0 0 0 0 -5.6746 -0.2616 0.3215 H 0 0 0 0 0 0 -3.8278 -1.2914 -0.9472 H 0 0 0 0 0 0 -1.9943 0.1254 -1.8526 H 0 0 0 0 0 0 -1.9839 2.5434 -1.4529 H 0 0 0 0 0 0 -1.1796 5.6465 -1.8037 H 0 0 0 0 0 0 1.2263 5.0344 -1.9530 H 0 0 0 0 0 0 0.8845 2.7531 1.6779 H 0 0 0 0 0 0 -1.5191 3.3584 1.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC03857260 > 29.605 > 8.08974e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC03857260-4492 $$$$ ZINC03857342 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.8232 11.3565 7.5589 C 0 0 0 0 0 0 -5.9966 11.3022 6.1506 O 0 0 0 0 0 0 -5.4425 10.2408 5.4686 C 0 0 0 0 0 0 -4.7185 9.1889 6.0815 C 0 0 0 0 0 0 -4.1916 8.1431 5.3004 C 0 0 0 0 0 0 -4.3786 8.1366 3.9060 C 0 0 0 0 0 0 -5.0899 9.1804 3.2769 C 0 0 0 0 0 0 -5.6199 10.2192 4.0706 C 0 0 0 0 0 0 -5.3200 9.2148 1.8219 C 0 0 0 0 0 0 -4.4743 8.9553 0.7995 C 0 0 0 0 0 0 -3.0377 8.6942 0.8526 C 0 0 0 0 0 0 -2.3326 8.7400 1.8609 O 0 0 0 0 0 0 -2.5317 8.4109 -0.3683 N 0 0 0 0 0 0 -3.3631 8.5366 -1.4365 C 0 0 0 0 0 0 -3.0232 8.3751 -3.0646 S 0 0 0 0 0 0 -4.9537 8.9430 -0.8828 S 0 0 0 0 0 0 -1.0855 8.1317 -0.5160 C 0 0 0 0 0 0 -0.8021 6.6356 -0.3464 C 0 0 0 0 0 0 -1.7266 5.8276 -0.4323 O 0 0 0 0 0 0 0.4770 6.3060 -0.0999 N 0 0 0 0 0 0 1.0484 5.0174 0.0936 C 0 0 0 0 0 0 2.2941 4.9547 0.7549 C 0 0 0 0 0 0 2.9299 3.7157 0.9651 C 0 0 0 0 0 0 2.3293 2.5279 0.5086 C 0 0 0 0 0 0 1.0942 2.5784 -0.1621 C 0 0 0 0 0 0 0.4567 3.8176 -0.3750 C 0 0 0 0 0 0 0.5240 1.4218 -0.6058 O 0 0 0 0 0 0 -4.7678 11.4131 7.8286 H 0 0 0 0 0 0 -6.3107 12.2507 7.9470 H 0 0 0 0 0 0 -6.2769 10.4945 8.0498 H 0 0 0 0 0 0 -4.5538 9.1595 7.1474 H 0 0 0 0 0 0 -3.6405 7.3423 5.7711 H 0 0 0 0 0 0 -3.9714 7.3223 3.3242 H 0 0 0 0 0 0 -6.1709 11.0231 3.6050 H 0 0 0 0 0 0 -6.3492 9.4046 1.5535 H 0 0 0 0 0 0 -0.5062 8.6899 0.2215 H 0 0 0 0 0 0 -0.6844 8.4573 -1.4753 H 0 0 0 0 0 0 1.1070 7.0819 0.0246 H 0 0 0 0 0 0 2.7719 5.8542 1.1152 H 0 0 0 0 0 0 3.8797 3.6740 1.4776 H 0 0 0 0 0 0 2.8162 1.5768 0.6701 H 0 0 0 0 0 0 -0.4818 3.8352 -0.9072 H 0 0 0 0 0 0 -0.3219 1.5515 -1.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03857342 > -17.4511 > 9.1984e-05 > 1 > ZINC03857342-4493 $$$$ ZINC03857343 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.7826 7.0401 -3.0439 C 0 0 0 0 0 0 -1.8791 5.9484 -2.9532 O 0 0 0 0 0 0 -0.9509 5.9551 -1.9351 C 0 0 0 0 0 0 -0.8391 6.9801 -0.9644 C 0 0 0 0 0 0 0.1470 6.9014 0.0366 C 0 0 0 0 0 0 1.0252 5.8029 0.0804 C 0 0 0 0 0 0 0.9300 4.7711 -0.8755 C 0 0 0 0 0 0 -0.0638 4.8617 -1.8763 C 0 0 0 0 0 0 1.8557 3.6297 -0.7657 C 0 0 0 0 0 0 1.6360 2.3367 -1.0891 C 0 0 0 0 0 0 2.6534 1.3047 -0.9620 C 0 0 0 0 0 0 3.7944 1.4972 -0.5369 O 0 0 0 0 0 0 2.2032 0.0931 -1.3550 N 0 0 0 0 0 0 0.8902 -0.0056 -1.6955 C 0 0 0 0 0 0 0.0072 -1.3646 -2.1033 S 0 0 0 0 0 0 0.1581 1.5644 -1.6330 S 0 0 0 0 0 0 3.0896 -1.0881 -1.2609 C 0 0 0 0 0 0 3.8520 -1.3101 -2.5718 C 0 0 0 0 0 0 3.5744 -0.6320 -3.5604 O 0 0 0 0 0 0 4.7844 -2.2774 -2.5455 N 0 0 0 0 0 0 5.6535 -2.7224 -3.5809 C 0 0 0 0 0 0 5.9520 -1.9648 -4.7401 C 0 0 0 0 0 0 6.8378 -2.4707 -5.7113 C 0 0 0 0 0 0 7.4409 -3.7302 -5.5356 C 0 0 0 0 0 0 7.1593 -4.4841 -4.3804 C 0 0 0 0 0 0 6.2735 -3.9796 -3.4089 C 0 0 0 0 0 0 7.7400 -5.7036 -4.1916 O 0 0 0 0 0 0 -3.4055 7.1171 -2.1517 H 0 0 0 0 0 0 -2.2553 7.9821 -3.2002 H 0 0 0 0 0 0 -3.4453 6.8885 -3.8959 H 0 0 0 0 0 0 -1.4949 7.8370 -0.9668 H 0 0 0 0 0 0 0.2287 7.6858 0.7749 H 0 0 0 0 0 0 1.7729 5.7538 0.8593 H 0 0 0 0 0 0 -0.1482 4.1015 -2.6367 H 0 0 0 0 0 0 2.8494 3.8927 -0.4267 H 0 0 0 0 0 0 3.8159 -0.9661 -0.4554 H 0 0 0 0 0 0 2.5490 -1.9986 -1.0033 H 0 0 0 0 0 0 4.8501 -2.7903 -1.6812 H 0 0 0 0 0 0 5.5202 -0.9889 -4.9048 H 0 0 0 0 0 0 7.0553 -1.8859 -6.5930 H 0 0 0 0 0 0 8.1180 -4.1028 -6.2901 H 0 0 0 0 0 0 6.0714 -4.5758 -2.5313 H 0 0 0 0 0 0 8.3049 -5.9697 -4.9006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03857343 > -21.4374 > 6.93597e-05 > 1 > ZINC03857343-4494 $$$$ ZINC03857358 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9323 0.3167 0.0865 C 0 0 0 0 0 0 3.2373 0.0576 -0.1039 C 0 0 0 0 0 0 4.3402 0.7015 0.7603 C 0 0 2 0 0 0 3.9857 1.7030 1.0080 H 0 0 0 0 0 0 5.6636 0.9114 -0.0449 C 0 0 2 0 0 0 5.4575 1.7077 -0.7609 H 0 0 0 0 0 0 5.9242 -0.2524 -0.8784 N 0 0 0 0 0 0 4.9954 -1.0323 -1.4249 C 0 0 0 0 0 0 5.4711 -1.9265 -2.2745 N 0 0 0 0 0 0 6.8002 -1.6086 -2.2043 C 0 0 0 0 0 0 7.1208 -0.5728 -1.4281 N 0 0 0 0 0 0 7.8339 -2.2996 -3.0245 C 0 0 0 0 0 0 8.0018 -1.6433 -4.4014 C 0 0 0 0 0 0 9.0649 -2.3390 -5.2575 C 0 0 0 0 0 0 9.1551 -1.6824 -6.5034 O 0 0 0 0 0 0 3.6620 -0.8013 -1.1172 N 0 0 0 0 0 0 6.8563 1.4027 0.7907 C 0 0 0 0 0 0 7.0991 2.7897 0.9053 C 0 0 0 0 0 0 8.1705 3.2644 1.6873 C 0 0 0 0 0 0 9.0072 2.3575 2.3642 C 0 0 0 0 0 0 8.7731 0.9744 2.2577 C 0 0 0 0 0 0 7.7039 0.4993 1.4742 C 0 0 0 0 0 0 10.3144 2.9422 3.3251 Cl 0 0 0 0 0 0 4.5620 -0.0310 2.0999 C 0 0 0 0 0 0 4.8883 -1.2165 2.0972 O 0 0 0 0 0 0 4.3871 0.6901 3.2208 N 0 0 0 0 0 0 4.5640 0.2703 4.5675 C 0 0 0 0 0 0 4.4616 -1.0727 4.9976 C 0 0 0 0 0 0 4.6393 -1.3584 6.3620 C 0 0 0 0 0 0 4.9085 -0.3002 7.2449 C 0 0 0 0 0 0 4.9961 0.9831 6.8483 N 0 0 0 0 0 0 4.8296 1.2523 5.5409 C 0 0 0 0 0 0 1.1680 -0.1360 -0.5293 H 0 0 0 0 0 0 1.5996 0.9839 0.8689 H 0 0 0 0 0 0 8.7803 -2.2882 -2.4827 H 0 0 0 0 0 0 7.5498 -3.3461 -3.1373 H 0 0 0 0 0 0 7.0441 -1.6549 -4.9238 H 0 0 0 0 0 0 8.2674 -0.5934 -4.2691 H 0 0 0 0 0 0 10.0369 -2.3116 -4.7624 H 0 0 0 0 0 0 8.8058 -3.3867 -5.4184 H 0 0 0 0 0 0 9.8162 -2.1058 -7.0318 H 0 0 0 0 0 0 2.9973 -1.3590 -1.6315 H 0 0 0 0 0 0 6.4673 3.4993 0.3912 H 0 0 0 0 0 0 8.3549 4.3255 1.7689 H 0 0 0 0 0 0 9.4135 0.2769 2.7771 H 0 0 0 0 0 0 7.5309 -0.5659 1.4019 H 0 0 0 0 0 0 4.2100 1.6733 3.0882 H 0 0 0 0 0 0 4.2366 -1.8813 4.3190 H 0 0 0 0 0 0 4.5698 -2.3727 6.7253 H 0 0 0 0 0 0 5.0495 -0.4883 8.2991 H 0 0 0 0 0 0 4.9088 2.2930 5.2619 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857358 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > -19.2941 > 9.74445e-05 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > ZINC03857358-4495 $$$$ ZINC03857359 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.6457 6.8338 0.3363 C 0 0 0 0 0 0 0.8420 5.7925 0.0612 C 0 0 0 0 0 0 -0.6202 5.9844 -0.4062 C 0 0 2 0 0 0 -0.9913 6.8680 0.1167 H 0 0 0 0 0 0 -1.5739 4.8065 -0.0238 C 0 0 1 0 0 0 -2.3473 4.6896 -0.7854 H 0 0 0 0 0 0 -0.8465 3.5514 0.0013 N 0 0 0 0 0 0 0.4629 3.3735 0.1371 C 0 0 0 0 0 0 0.8335 2.1069 0.1896 N 0 0 0 0 0 0 -0.3943 1.5142 0.0641 C 0 0 0 0 0 0 -1.4390 2.3360 -0.0455 N 0 0 0 0 0 0 -0.5828 0.0377 0.1243 C 0 0 0 0 0 0 -0.7629 -0.4536 1.5668 C 0 0 0 0 0 0 -0.9681 -1.9696 1.6504 C 0 0 0 0 0 0 -1.1073 -2.3402 3.0047 O 0 0 0 0 0 0 1.2879 4.4833 0.2177 N 0 0 0 0 0 0 -2.2963 5.0558 1.3005 C 0 0 0 0 0 0 -1.5873 5.0547 2.5235 C 0 0 0 0 0 0 -2.2621 5.2918 3.7369 C 0 0 0 0 0 0 -3.6483 5.5355 3.7371 C 0 0 0 0 0 0 -4.3595 5.5431 2.5226 C 0 0 0 0 0 0 -3.6863 5.3053 1.3082 C 0 0 0 0 0 0 -4.4731 5.8280 5.2232 Cl 0 0 0 0 0 0 -0.8050 6.3561 -1.8908 C 0 0 0 0 0 0 -1.8904 6.7862 -2.2729 O 0 0 0 0 0 0 0.2587 6.1884 -2.6945 N 0 0 0 0 0 0 0.3815 6.4421 -4.0886 C 0 0 0 0 0 0 -0.7102 6.6315 -4.9678 C 0 0 0 0 0 0 -0.4469 6.8601 -6.3292 C 0 0 0 0 0 0 0.8875 6.8893 -6.7650 C 0 0 0 0 0 0 1.9336 6.7013 -5.9393 N 0 0 0 0 0 0 1.6779 6.4832 -4.6369 C 0 0 0 0 0 0 2.6619 6.6985 0.6794 H 0 0 0 0 0 0 1.2961 7.8523 0.2308 H 0 0 0 0 0 0 -1.4509 -0.2336 -0.4775 H 0 0 0 0 0 0 0.2804 -0.4460 -0.3338 H 0 0 0 0 0 0 0.1107 -0.1684 2.1548 H 0 0 0 0 0 0 -1.6160 0.0566 2.0170 H 0 0 0 0 0 0 -1.8609 -2.2688 1.0989 H 0 0 0 0 0 0 -0.1186 -2.4993 1.2163 H 0 0 0 0 0 0 -1.2532 -3.2735 3.0605 H 0 0 0 0 0 0 2.2489 4.2858 0.4576 H 0 0 0 0 0 0 -0.5231 4.8703 2.5383 H 0 0 0 0 0 0 -1.7180 5.2866 4.6698 H 0 0 0 0 0 0 -5.4230 5.7317 2.5241 H 0 0 0 0 0 0 -4.2442 5.3156 0.3827 H 0 0 0 0 0 0 1.0976 5.8830 -2.2213 H 0 0 0 0 0 0 -1.7369 6.5946 -4.6392 H 0 0 0 0 0 0 -1.2560 7.0095 -7.0283 H 0 0 0 0 0 0 1.1209 7.0627 -7.8052 H 0 0 0 0 0 0 2.5435 6.3359 -4.0074 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857359 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > -26.2831 > 9.12242e-05 > 1 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > ZINC03857359-4496 $$$$ ZINC03857389 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3813 2.4404 -1.2558 C 0 0 0 0 0 0 6.4819 1.3123 -0.7813 C 0 0 0 0 0 0 6.9214 0.0833 -0.4354 C 0 0 0 0 0 0 8.3141 -0.3485 -0.4633 C 0 0 0 0 0 0 8.6870 -1.5947 -0.1039 C 0 0 0 0 0 0 7.6713 -2.5623 0.3327 C 0 0 0 0 0 0 6.3602 -2.2486 0.3891 C 0 0 0 0 0 0 5.8975 -0.9029 0.0082 C 0 0 0 0 0 0 4.6511 -0.6170 0.0658 N 0 0 0 0 0 0 4.1996 0.6666 -0.2959 C 0 0 0 0 0 0 2.9857 1.1233 -0.2977 N 0 0 0 0 0 0 1.8486 0.3932 0.0799 C 0 0 0 0 0 0 0.6925 1.1453 -0.0404 N 0 0 0 0 0 0 0.7199 2.0995 -0.3705 H 0 0 0 0 0 0 -0.5422 0.6186 0.2802 C 0 0 0 0 0 0 -0.6400 -0.6477 0.7175 C 0 0 0 0 0 0 0.5740 -1.4517 0.8501 C 0 0 0 0 0 0 0.5209 -2.6133 1.2489 O 0 0 0 0 0 0 1.7869 -0.8414 0.5048 N 0 0 0 0 0 0 -1.7402 1.5378 0.1037 C 0 0 0 0 0 0 -1.3246 3.1830 -0.5656 S 0 0 0 0 0 0 -2.8338 4.0297 -0.9238 C 0 0 0 0 0 0 -4.0644 3.6051 -0.3781 C 0 0 0 0 0 0 -5.2482 4.3057 -0.6841 C 0 0 0 0 0 0 -5.2056 5.4295 -1.5315 C 0 0 0 0 0 0 -3.9779 5.8557 -2.0731 C 0 0 0 0 0 0 -2.7934 5.1568 -1.7680 C 0 0 0 0 0 0 -6.6560 6.2839 -1.9038 Cl 0 0 0 0 0 0 5.1275 1.6139 -0.7158 N 0 0 0 0 0 0 4.8136 2.5347 -0.9760 H 0 0 0 0 0 0 10.0296 -1.8801 -0.1733 O 0 0 0 0 0 0 10.4458 -3.1860 0.2004 C 0 0 0 0 0 0 8.1163 2.6853 -0.4884 H 0 0 0 0 0 0 7.9148 2.1431 -2.1593 H 0 0 0 0 0 0 6.8171 3.3457 -1.4815 H 0 0 0 0 0 0 9.0782 0.3447 -0.7805 H 0 0 0 0 0 0 7.9467 -3.5635 0.6245 H 0 0 0 0 0 0 5.6028 -2.9496 0.7081 H 0 0 0 0 0 0 -1.5976 -1.0783 0.9712 H 0 0 0 0 0 0 -2.4522 1.0557 -0.5678 H 0 0 0 0 0 0 -2.2310 1.6589 1.0700 H 0 0 0 0 0 0 -4.1197 2.7521 0.2792 H 0 0 0 0 0 0 -6.1913 3.9838 -0.2677 H 0 0 0 0 0 0 -3.9461 6.7188 -2.7217 H 0 0 0 0 0 0 -1.8524 5.4858 -2.1842 H 0 0 0 0 0 0 10.0007 -3.9475 -0.4415 H 0 0 0 0 0 0 11.5279 -3.2606 0.0941 H 0 0 0 0 0 0 10.2039 -3.4010 1.2422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 29 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC03857389 > -23.065 > 9.6307e-05 > 1 > ZINC03857389-4497 $$$$ ZINC03857397 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.1406 3.3337 -8.5730 C 0 0 0 0 0 0 6.3878 4.3807 -7.9786 O 0 0 0 0 0 0 6.1289 4.3072 -6.6278 C 0 0 0 0 0 0 5.3196 5.3202 -6.0776 C 0 0 0 0 0 0 4.9999 5.3243 -4.7064 C 0 0 0 0 0 0 5.4756 4.3015 -3.8630 C 0 0 0 0 0 0 6.3103 3.2993 -4.4003 C 0 0 0 0 0 0 6.6279 3.2939 -5.7726 C 0 0 0 0 0 0 5.1740 4.3454 -2.4260 C 0 0 0 0 0 0 4.4966 3.4877 -1.6219 C 0 0 0 0 0 0 3.7114 2.2690 -1.9275 C 0 0 0 0 0 0 3.2861 1.8076 -3.4859 S 0 0 0 0 0 0 3.3383 1.6184 -0.7811 N 0 0 0 0 0 0 3.6128 2.2333 0.4278 C 0 0 0 0 0 0 3.3288 1.8534 1.5621 O 0 0 0 0 0 0 4.4561 3.7517 0.1142 S 0 0 0 0 0 0 2.6217 0.3248 -0.7630 C 0 0 0 0 0 0 1.0854 0.4993 -0.7289 C 0 0 0 0 0 0 0.3362 -0.8312 -0.6154 C 0 0 0 0 0 0 0.9020 -1.8778 -0.9240 O 0 0 0 0 0 0 -0.9278 -0.7474 -0.1742 N 0 0 0 0 0 0 -1.8978 -1.7571 0.0485 C 0 0 0 0 0 0 -1.6994 -3.1407 -0.1758 C 0 0 0 0 0 0 -2.7409 -4.0529 0.0832 C 0 0 0 0 0 0 -3.9814 -3.5933 0.5652 C 0 0 0 0 0 0 -4.1835 -2.2182 0.7895 C 0 0 0 0 0 0 -3.1434 -1.3034 0.5311 C 0 0 0 0 0 0 -3.3328 0.0346 0.7462 O 0 0 0 0 0 0 8.1507 3.2878 -8.1638 H 0 0 0 0 0 0 6.6522 2.3670 -8.4419 H 0 0 0 0 0 0 7.2273 3.5162 -9.6440 H 0 0 0 0 0 0 4.9395 6.1020 -6.7186 H 0 0 0 0 0 0 4.3791 6.1137 -4.3087 H 0 0 0 0 0 0 6.7040 2.5210 -3.7635 H 0 0 0 0 0 0 7.2578 2.5007 -6.1438 H 0 0 0 0 0 0 5.6604 5.1710 -1.9264 H 0 0 0 0 0 0 2.9323 -0.2472 0.1144 H 0 0 0 0 0 0 2.9158 -0.3088 -1.6011 H 0 0 0 0 0 0 0.7406 1.0045 -1.6314 H 0 0 0 0 0 0 0.8068 1.1286 0.1176 H 0 0 0 0 0 0 -1.2812 0.1717 0.0515 H 0 0 0 0 0 0 -0.7621 -3.5277 -0.5445 H 0 0 0 0 0 0 -2.5839 -5.1079 -0.0897 H 0 0 0 0 0 0 -4.7773 -4.2968 0.7625 H 0 0 0 0 0 0 -5.1398 -1.8791 1.1590 H 0 0 0 0 0 0 -4.1944 0.2340 1.0796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857397 > 7.37483 > 0.000134279 > 1 > ZINC03857397-4498 $$$$ ZINC03857398 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3687 -13.4372 -0.8244 C 0 0 0 0 0 0 1.6954 -12.6600 -1.8037 O 0 0 0 0 0 0 2.0759 -11.3460 -1.9646 C 0 0 0 0 0 0 1.3896 -10.5975 -2.9393 C 0 0 0 0 0 0 1.7117 -9.2468 -3.1714 C 0 0 0 0 0 0 2.7296 -8.6130 -2.4302 C 0 0 0 0 0 0 3.4227 -9.3621 -1.4538 C 0 0 0 0 0 0 3.1021 -10.7139 -1.2212 C 0 0 0 0 0 0 3.0131 -7.1926 -2.7013 C 0 0 0 0 0 0 3.3355 -6.2207 -1.8101 C 0 0 0 0 0 0 3.6524 -4.8157 -2.1352 C 0 0 0 0 0 0 3.6410 -4.2510 -3.7196 S 0 0 0 0 0 0 3.9285 -4.0823 -1.0132 N 0 0 0 0 0 0 3.8252 -4.7174 0.2121 C 0 0 0 0 0 0 3.9926 -4.2451 1.3348 O 0 0 0 0 0 0 3.3756 -6.4044 -0.0578 S 0 0 0 0 0 0 4.3064 -2.6536 -1.0386 C 0 0 0 0 0 0 3.0796 -1.7205 -0.9211 C 0 0 0 0 0 0 3.4689 -0.2425 -0.8340 C 0 0 0 0 0 0 4.5091 0.1419 -1.3635 O 0 0 0 0 0 0 2.6139 0.5467 -0.1665 N 0 0 0 0 0 0 2.6588 1.9378 0.1030 C 0 0 0 0 0 0 3.6835 2.8171 -0.3221 C 0 0 0 0 0 0 3.6200 4.1850 0.0081 C 0 0 0 0 0 0 2.5391 4.6824 0.7608 C 0 0 0 0 0 0 1.5173 3.8118 1.1854 C 0 0 0 0 0 0 1.5782 2.4431 0.8562 C 0 0 0 0 0 0 0.5885 1.5910 1.2646 O 0 0 0 0 0 0 1.9532 -14.4448 -0.8170 H 0 0 0 0 0 0 3.4335 -13.5216 -1.0455 H 0 0 0 0 0 0 2.2381 -13.0197 0.1749 H 0 0 0 0 0 0 0.6053 -11.0676 -3.5144 H 0 0 0 0 0 0 1.1638 -8.6972 -3.9233 H 0 0 0 0 0 0 4.2234 -8.9167 -0.8835 H 0 0 0 0 0 0 3.6624 -11.2450 -0.4675 H 0 0 0 0 0 0 2.9996 -6.9596 -3.7564 H 0 0 0 0 0 0 4.8898 -2.4072 -1.9269 H 0 0 0 0 0 0 4.9911 -2.4446 -0.2135 H 0 0 0 0 0 0 2.5005 -1.9866 -0.0356 H 0 0 0 0 0 0 2.4235 -1.8459 -1.7828 H 0 0 0 0 0 0 1.7932 0.1119 0.2312 H 0 0 0 0 0 0 4.5261 2.4704 -0.9000 H 0 0 0 0 0 0 4.4051 4.8516 -0.3187 H 0 0 0 0 0 0 2.4948 5.7323 1.0118 H 0 0 0 0 0 0 0.6939 4.2064 1.7616 H 0 0 0 0 0 0 -0.0782 2.0221 1.7774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857398 > -0.693154 > 0.000153478 > 1 > ZINC03857398-4499 $$$$ ZINC03857399 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9648 11.5771 2.1863 C 0 0 0 0 0 0 1.0759 11.3506 1.1025 O 0 0 0 0 0 0 0.7551 10.0485 0.7879 C 0 0 0 0 0 0 -0.0710 9.8489 -0.3352 C 0 0 0 0 0 0 -0.4478 8.5520 -0.7333 C 0 0 0 0 0 0 0.0104 7.4282 -0.0184 C 0 0 0 0 0 0 0.8146 7.6209 1.1244 C 0 0 0 0 0 0 1.1936 8.9182 1.5210 C 0 0 0 0 0 0 -0.4298 6.0846 -0.4170 C 0 0 0 0 0 0 0.2653 4.9981 -0.8382 C 0 0 0 0 0 0 1.6980 4.8184 -1.1701 C 0 0 0 0 0 0 2.7805 6.0935 -1.3259 S 0 0 0 0 0 0 1.9950 3.4992 -1.3887 N 0 0 0 0 0 0 0.9460 2.5974 -1.4112 C 0 0 0 0 0 0 0.9808 1.3896 -1.6392 O 0 0 0 0 0 0 -0.5556 3.4639 -1.0800 S 0 0 0 0 0 0 3.3598 2.9920 -1.6487 C 0 0 0 0 0 0 3.6880 2.9203 -3.1581 C 0 0 0 0 0 0 5.0457 2.2692 -3.4346 C 0 0 0 0 0 0 5.9366 2.3469 -2.5920 O 0 0 0 0 0 0 5.1679 1.6540 -4.6238 N 0 0 0 0 0 0 6.2830 0.9637 -5.1777 C 0 0 0 0 0 0 7.3869 0.5054 -4.4173 C 0 0 0 0 0 0 8.4437 -0.1848 -5.0425 C 0 0 0 0 0 0 8.4099 -0.4318 -6.4277 C 0 0 0 0 0 0 7.3114 0.0105 -7.1890 C 0 0 0 0 0 0 6.2545 0.7007 -6.5650 C 0 0 0 0 0 0 7.2603 -0.2253 -8.5314 O 0 0 0 0 0 0 1.5410 11.2274 3.1285 H 0 0 0 0 0 0 2.9281 11.0927 2.0202 H 0 0 0 0 0 0 2.1470 12.6472 2.2844 H 0 0 0 0 0 0 -0.4173 10.7036 -0.8974 H 0 0 0 0 0 0 -1.0840 8.4261 -1.5970 H 0 0 0 0 0 0 1.1550 6.7721 1.6988 H 0 0 0 0 0 0 1.8211 9.0188 2.3927 H 0 0 0 0 0 0 -1.4871 5.9309 -0.2552 H 0 0 0 0 0 0 4.1147 3.5770 -1.1211 H 0 0 0 0 0 0 3.4594 1.9937 -1.2164 H 0 0 0 0 0 0 2.9125 2.3533 -3.6749 H 0 0 0 0 0 0 3.6972 3.9207 -3.5918 H 0 0 0 0 0 0 4.3649 1.7233 -5.2275 H 0 0 0 0 0 0 7.4449 0.6636 -3.3508 H 0 0 0 0 0 0 9.2816 -0.5269 -4.4530 H 0 0 0 0 0 0 9.2286 -0.9626 -6.8909 H 0 0 0 0 0 0 5.4223 1.0309 -7.1690 H 0 0 0 0 0 0 8.0150 -0.6850 -8.8657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857399 > 24.8844 > 0.000137789 > 1 > ZINC03857399-4500 $$$$ ZINC03857400 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2712 18.6109 -0.4218 C 0 0 0 0 0 0 -1.9011 17.9302 -1.6117 O 0 0 0 0 0 0 -2.3123 16.6251 -1.7686 C 0 0 0 0 0 0 -1.9304 15.9740 -2.9567 C 0 0 0 0 0 0 -2.3057 14.6393 -3.2012 C 0 0 0 0 0 0 -3.0726 13.9242 -2.2590 C 0 0 0 0 0 0 -3.4606 14.5756 -1.0673 C 0 0 0 0 0 0 -3.0865 15.9113 -0.8218 C 0 0 0 0 0 0 -3.4220 12.5243 -2.5575 C 0 0 0 0 0 0 -3.4777 11.4763 -1.6967 C 0 0 0 0 0 0 -3.8740 10.0950 -2.0361 C 0 0 0 0 0 0 -4.3097 9.6584 -3.6004 S 0 0 0 0 0 0 -3.8220 9.2680 -0.9470 N 0 0 0 0 0 0 -3.3700 9.8028 0.2464 C 0 0 0 0 0 0 -3.2033 9.2313 1.3228 O 0 0 0 0 0 0 -3.0172 11.5167 0.0046 S 0 0 0 0 0 0 -4.1929 7.8376 -0.9784 C 0 0 0 0 0 0 -2.9695 6.9223 -1.2015 C 0 0 0 0 0 0 -3.3338 5.4462 -1.0418 C 0 0 0 0 0 0 -4.2794 4.9941 -1.6819 O 0 0 0 0 0 0 -2.5850 4.7387 -0.1778 N 0 0 0 0 0 0 -2.6757 3.3629 0.1755 C 0 0 0 0 0 0 -2.0347 2.9599 1.3672 C 0 0 0 0 0 0 -2.0648 1.6122 1.7748 C 0 0 0 0 0 0 -2.7313 0.6525 0.9907 C 0 0 0 0 0 0 -3.3653 1.0395 -0.2035 C 0 0 0 0 0 0 -3.3348 2.3876 -0.6145 C 0 0 0 0 0 0 -4.0047 0.1008 -0.9584 O 0 0 0 0 0 0 -3.3552 18.6876 -0.3272 H 0 0 0 0 0 0 -1.8642 18.1185 0.4624 H 0 0 0 0 0 0 -1.8707 19.6243 -0.4478 H 0 0 0 0 0 0 -1.3407 16.5072 -3.6880 H 0 0 0 0 0 0 -1.9935 14.1655 -4.1207 H 0 0 0 0 0 0 -4.0674 14.0672 -0.3339 H 0 0 0 0 0 0 -3.4102 16.3669 0.1011 H 0 0 0 0 0 0 -3.7092 12.3777 -3.5890 H 0 0 0 0 0 0 -4.9641 7.6262 -1.7205 H 0 0 0 0 0 0 -4.6684 7.5739 -0.0309 H 0 0 0 0 0 0 -2.1724 7.1813 -0.5034 H 0 0 0 0 0 0 -2.5689 7.0666 -2.2055 H 0 0 0 0 0 0 -1.8995 5.2711 0.3334 H 0 0 0 0 0 0 -1.5190 3.6805 1.9854 H 0 0 0 0 0 0 -1.5773 1.3120 2.6906 H 0 0 0 0 0 0 -2.7558 -0.3816 1.3032 H 0 0 0 0 0 0 -3.8142 2.6579 -1.5424 H 0 0 0 0 0 0 -4.4422 0.4634 -1.7138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857400 > 16.4993 > 0.000104177 > 1 > ZINC03857400-4501 $$$$ ZINC03857401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.7466 11.5026 1.1613 C 0 0 0 0 0 0 1.7359 11.2024 0.2102 O 0 0 0 0 0 0 1.2555 9.9125 0.1592 C 0 0 0 0 0 0 0.2969 9.6280 -0.8327 C 0 0 0 0 0 0 -0.2477 8.3360 -0.9614 C 0 0 0 0 0 0 0.1718 7.2997 -0.1047 C 0 0 0 0 0 0 1.1102 7.5831 0.9097 C 0 0 0 0 0 0 1.6566 8.8751 1.0369 C 0 0 0 0 0 0 -0.4394 5.9691 -0.2199 C 0 0 0 0 0 0 0.0953 4.7567 -0.5114 C 0 0 0 0 0 0 1.4572 4.3641 -0.9422 C 0 0 0 0 0 0 2.6349 5.4649 -1.4180 S 0 0 0 0 0 0 1.5996 3.0019 -0.9606 N 0 0 0 0 0 0 0.4731 2.2328 -0.7273 C 0 0 0 0 0 0 0.3643 1.0087 -0.7433 O 0 0 0 0 0 0 -0.8909 3.3069 -0.4070 S 0 0 0 0 0 0 2.8735 2.3127 -1.2601 C 0 0 0 0 0 0 3.0524 2.0221 -2.7684 C 0 0 0 0 0 0 4.4437 1.4754 -3.0993 C 0 0 0 0 0 0 5.0589 0.8327 -2.2519 O 0 0 0 0 0 0 4.9111 1.7636 -4.3265 N 0 0 0 0 0 0 6.1486 1.4009 -4.9253 C 0 0 0 0 0 0 6.5680 2.1493 -6.0462 C 0 0 0 0 0 0 7.7730 1.8372 -6.7040 C 0 0 0 0 0 0 8.5672 0.7684 -6.2521 C 0 0 0 0 0 0 8.1533 0.0072 -5.1426 C 0 0 0 0 0 0 6.9479 0.3180 -4.4841 C 0 0 0 0 0 0 9.7313 0.4766 -6.8972 O 0 0 0 0 0 0 2.3873 11.3631 2.1817 H 0 0 0 0 0 0 3.6368 10.8919 1.0038 H 0 0 0 0 0 0 3.0409 12.5468 1.0559 H 0 0 0 0 0 0 -0.0221 10.4131 -1.5023 H 0 0 0 0 0 0 -0.9836 8.1445 -1.7285 H 0 0 0 0 0 0 1.4246 6.8068 1.5916 H 0 0 0 0 0 0 2.3815 9.0444 1.8178 H 0 0 0 0 0 0 -1.4815 5.9658 0.0660 H 0 0 0 0 0 0 3.7272 2.8717 -0.8733 H 0 0 0 0 0 0 2.9149 1.3687 -0.7118 H 0 0 0 0 0 0 2.3103 1.2937 -3.0979 H 0 0 0 0 0 0 2.8845 2.9313 -3.3462 H 0 0 0 0 0 0 4.3239 2.3642 -4.8817 H 0 0 0 0 0 0 5.9760 2.9757 -6.4105 H 0 0 0 0 0 0 8.0901 2.4191 -7.5570 H 0 0 0 0 0 0 8.7478 -0.8206 -4.7859 H 0 0 0 0 0 0 6.6538 -0.2950 -3.6455 H 0 0 0 0 0 0 10.2071 -0.2436 -6.5134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857401 > 16.6872 > 0.000115393 > 1 > ZINC03857401-4502 $$$$ ZINC03857402 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.1930 -3.0733 -1.0561 C 0 0 0 0 0 0 1.9946 -2.3213 -0.9350 O 0 0 0 0 0 0 2.0831 -0.9473 -0.9706 C 0 0 0 0 0 0 0.8803 -0.2267 -0.8462 C 0 0 0 0 0 0 0.8761 1.1808 -0.8713 C 0 0 0 0 0 0 2.0788 1.9007 -1.0206 C 0 0 0 0 0 0 3.2873 1.1808 -1.1493 C 0 0 0 0 0 0 3.2928 -0.2276 -1.1253 C 0 0 0 0 0 0 2.0189 3.3729 -1.0218 C 0 0 0 0 0 0 2.8992 4.2446 -0.4670 C 0 0 0 0 0 0 2.8179 5.7176 -0.5297 C 0 0 0 0 0 0 1.5616 6.5011 -1.3267 S 0 0 0 0 0 0 3.8555 6.3137 0.1343 N 0 0 0 0 0 0 4.7569 5.4931 0.7891 C 0 0 0 0 0 0 5.7246 5.8183 1.4751 O 0 0 0 0 0 0 4.2968 3.8097 0.5155 S 0 0 0 0 0 0 4.0521 7.7763 0.2143 C 0 0 0 0 0 0 3.4370 8.3788 1.4962 C 0 0 0 0 0 0 3.8042 9.8540 1.6595 C 0 0 0 0 0 0 3.6177 10.6213 0.7190 O 0 0 0 0 0 0 4.3347 10.2071 2.8433 N 0 0 0 0 0 0 4.7623 11.4870 3.2906 C 0 0 0 0 0 0 5.6362 11.5258 4.3983 C 0 0 0 0 0 0 6.0878 12.7572 4.9099 C 0 0 0 0 0 0 5.6641 13.9628 4.3233 C 0 0 0 0 0 0 4.7833 13.9372 3.2254 C 0 0 0 0 0 0 4.3303 12.7061 2.7132 C 0 0 0 0 0 0 6.1086 15.1481 4.8275 O 0 0 0 0 0 0 3.6840 -2.8892 -2.0127 H 0 0 0 0 0 0 3.8867 -2.8515 -0.2441 H 0 0 0 0 0 0 2.9571 -4.1362 -1.0065 H 0 0 0 0 0 0 -0.0499 -0.7632 -0.7288 H 0 0 0 0 0 0 -0.0629 1.7057 -0.7689 H 0 0 0 0 0 0 4.2244 1.6976 -1.2885 H 0 0 0 0 0 0 4.2404 -0.7326 -1.2312 H 0 0 0 0 0 0 1.1820 3.7550 -1.5888 H 0 0 0 0 0 0 5.1229 7.9921 0.1967 H 0 0 0 0 0 0 3.6712 8.2933 -0.6676 H 0 0 0 0 0 0 2.3496 8.3014 1.4650 H 0 0 0 0 0 0 3.7687 7.8190 2.3717 H 0 0 0 0 0 0 4.5064 9.4475 3.4821 H 0 0 0 0 0 0 5.9768 10.6129 4.8641 H 0 0 0 0 0 0 6.7617 12.7778 5.7539 H 0 0 0 0 0 0 4.4434 14.8536 2.7665 H 0 0 0 0 0 0 3.6451 12.7235 1.8791 H 0 0 0 0 0 0 5.7881 15.9033 4.3593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857402 > 8.46525 > 0.000148594 > 1 > ZINC03857402-4503 $$$$ ZINC03857421 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.6653 -4.0770 -2.1874 C 0 0 0 0 0 0 8.4290 -3.2031 -2.1426 C 0 0 0 0 0 0 7.3975 -3.3850 -3.0844 C 0 0 0 0 0 0 6.2504 -2.5693 -3.0420 C 0 0 0 0 0 0 6.1167 -1.5612 -2.0639 C 0 0 0 0 0 0 7.1570 -1.3847 -1.1236 C 0 0 0 0 0 0 8.3063 -2.1976 -1.1636 C 0 0 0 0 0 0 4.8809 -0.7587 -2.0545 C 0 0 0 0 0 0 4.2365 -0.2199 -0.9966 C 0 0 0 0 0 0 3.0384 0.5946 -1.1302 C 0 0 0 0 0 0 2.5421 0.9344 -2.2061 O 0 0 0 0 0 0 2.5295 0.9538 0.0686 N 0 0 0 0 0 0 3.2295 0.5952 1.1781 C 0 0 0 0 0 0 2.9425 0.9830 2.7783 S 0 0 0 0 0 0 4.5881 -0.3762 0.7142 S 0 0 0 0 0 0 1.3381 1.8290 0.1314 C 0 0 0 0 0 0 0.0501 1.0027 0.2127 C 0 0 0 0 0 0 0.1162 -0.2188 0.3484 O 0 0 0 0 0 0 -1.0908 1.7025 0.1345 N 0 0 0 0 0 0 -2.4415 1.2746 0.1773 C 0 0 0 0 0 0 -2.8668 -0.0673 0.3263 C 0 0 0 0 0 0 -4.2418 -0.3712 0.3554 C 0 0 0 0 0 0 -5.1970 0.6564 0.2368 C 0 0 0 0 0 0 -4.7787 1.9925 0.0887 C 0 0 0 0 0 0 -3.4038 2.2994 0.0594 C 0 0 0 0 0 0 -2.9892 3.5955 -0.0837 O 0 0 0 0 0 0 10.4230 -3.6239 -2.8270 H 0 0 0 0 0 0 10.0882 -4.2053 -1.1906 H 0 0 0 0 0 0 9.4291 -5.0659 -2.5813 H 0 0 0 0 0 0 7.4791 -4.1510 -3.8420 H 0 0 0 0 0 0 5.4648 -2.7273 -3.7669 H 0 0 0 0 0 0 7.1010 -0.6102 -0.3751 H 0 0 0 0 0 0 9.0942 -2.0423 -0.4407 H 0 0 0 0 0 0 4.4801 -0.5476 -3.0374 H 0 0 0 0 0 0 1.2797 2.4721 -0.7484 H 0 0 0 0 0 0 1.3707 2.5218 0.9721 H 0 0 0 0 0 0 -1.0161 2.7038 0.0221 H 0 0 0 0 0 0 -2.1629 -0.8796 0.4202 H 0 0 0 0 0 0 -4.5611 -1.3973 0.4694 H 0 0 0 0 0 0 -6.2507 0.4183 0.2597 H 0 0 0 0 0 0 -5.5217 2.7708 -0.0009 H 0 0 0 0 0 0 -3.7083 4.2045 -0.1568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC03857421 > -42.5 > 0.00014599 > 1 > ZINC03857421-4504 $$$$ ZINC03857422 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.0302 7.6782 -8.2574 C 0 0 0 0 0 0 -4.2883 7.9892 -6.7978 C 0 0 0 0 0 0 -5.6006 7.9539 -6.2860 C 0 0 0 0 0 0 -5.8371 8.2418 -4.9278 C 0 0 0 0 0 0 -4.7695 8.5643 -4.0642 C 0 0 0 0 0 0 -3.4584 8.6089 -4.5868 C 0 0 0 0 0 0 -3.2177 8.3206 -5.9440 C 0 0 0 0 0 0 -5.0695 8.8726 -2.6557 C 0 0 0 0 0 0 -4.4595 8.4608 -1.5214 C 0 0 0 0 0 0 -3.3840 7.4827 -1.3681 C 0 0 0 0 0 0 -2.8167 6.8826 -2.2807 O 0 0 0 0 0 0 -3.0623 7.2865 -0.0697 N 0 0 0 0 0 0 -3.7034 8.0448 0.8587 C 0 0 0 0 0 0 -3.4537 8.1295 2.5089 S 0 0 0 0 0 0 -4.9047 9.0167 0.0765 S 0 0 0 0 0 0 -1.9543 6.3705 0.2831 C 0 0 0 0 0 0 -2.4704 4.9430 0.4945 C 0 0 0 0 0 0 -3.6782 4.7448 0.6232 O 0 0 0 0 0 0 -1.5303 3.9843 0.5499 N 0 0 0 0 0 0 -1.6865 2.5810 0.7287 C 0 0 0 0 0 0 -0.5494 1.8524 1.1403 C 0 0 0 0 0 0 -0.6209 0.4575 1.3213 C 0 0 0 0 0 0 -1.8293 -0.2236 1.0851 C 0 0 0 0 0 0 -2.9660 0.4892 0.6635 C 0 0 0 0 0 0 -2.8962 1.8852 0.4802 C 0 0 0 0 0 0 -4.1304 -0.1815 0.4312 O 0 0 0 0 0 0 -4.0701 8.5925 -8.8497 H 0 0 0 0 0 0 -3.0477 7.2244 -8.3901 H 0 0 0 0 0 0 -4.7755 6.9834 -8.6456 H 0 0 0 0 0 0 -6.4308 7.7044 -6.9307 H 0 0 0 0 0 0 -6.8483 8.2077 -4.5491 H 0 0 0 0 0 0 -2.6253 8.8652 -3.9495 H 0 0 0 0 0 0 -2.2068 8.3540 -6.3234 H 0 0 0 0 0 0 -5.8626 9.5959 -2.5346 H 0 0 0 0 0 0 -1.4121 6.6858 1.1742 H 0 0 0 0 0 0 -1.1979 6.3577 -0.5036 H 0 0 0 0 0 0 -0.5786 4.3087 0.4940 H 0 0 0 0 0 0 0.3881 2.3551 1.3286 H 0 0 0 0 0 0 0.2511 -0.0929 1.6423 H 0 0 0 0 0 0 -1.8854 -1.2937 1.2242 H 0 0 0 0 0 0 -3.7760 2.4084 0.1392 H 0 0 0 0 0 0 -4.8468 0.3865 0.1911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03857422 > -20.1546 > 0.00011994 > 1 > ZINC03857422-4505 $$$$ ZINC03857423 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.2545 5.4378 -0.3784 C 0 0 0 0 0 0 5.8845 4.8108 -0.2235 C 0 0 0 0 0 0 4.8208 5.2172 -1.0527 C 0 0 0 0 0 0 3.5474 4.6345 -0.9047 C 0 0 0 0 0 0 3.3161 3.6423 0.0715 C 0 0 0 0 0 0 4.3887 3.2413 0.9000 C 0 0 0 0 0 0 5.6632 3.8227 0.7559 C 0 0 0 0 0 0 1.9692 3.0513 0.1590 C 0 0 0 0 0 0 1.6251 1.7906 0.5008 C 0 0 0 0 0 0 0.2436 1.3435 0.5906 C 0 0 0 0 0 0 -0.7385 2.0734 0.4421 O 0 0 0 0 0 0 0.1509 0.0253 0.8709 N 0 0 0 0 0 0 1.3093 -0.6469 1.1076 C 0 0 0 0 0 0 1.5289 -2.2309 1.5931 S 0 0 0 0 0 0 2.6551 0.4152 0.8518 S 0 0 0 0 0 0 -1.1797 -0.5962 1.0519 C 0 0 0 0 0 0 -1.7030 -1.1691 -0.2698 C 0 0 0 0 0 0 -0.9499 -1.2486 -1.2397 O 0 0 0 0 0 0 -2.9922 -1.5479 -0.2709 N 0 0 0 0 0 0 -3.7614 -2.1203 -1.3223 C 0 0 0 0 0 0 -3.1960 -2.7726 -2.4453 C 0 0 0 0 0 0 -4.0272 -3.3319 -3.4353 C 0 0 0 0 0 0 -5.4273 -3.2550 -3.3138 C 0 0 0 0 0 0 -5.9973 -2.6196 -2.1942 C 0 0 0 0 0 0 -5.1673 -2.0597 -1.2039 C 0 0 0 0 0 0 -7.3521 -2.5425 -2.0578 O 0 0 0 0 0 0 7.3393 6.3181 0.2591 H 0 0 0 0 0 0 8.0391 4.7339 -0.0995 H 0 0 0 0 0 0 7.4289 5.7426 -1.4107 H 0 0 0 0 0 0 4.9756 5.9754 -1.8067 H 0 0 0 0 0 0 2.7443 4.9521 -1.5543 H 0 0 0 0 0 0 4.2454 2.5021 1.6722 H 0 0 0 0 0 0 6.4687 3.5083 1.4038 H 0 0 0 0 0 0 1.1642 3.7481 -0.0356 H 0 0 0 0 0 0 -1.1763 -1.3853 1.8036 H 0 0 0 0 0 0 -1.9004 0.1328 1.4265 H 0 0 0 0 0 0 -3.5016 -1.3506 0.5753 H 0 0 0 0 0 0 -2.1267 -2.8640 -2.5663 H 0 0 0 0 0 0 -3.5852 -3.8239 -4.2893 H 0 0 0 0 0 0 -6.0500 -3.6896 -4.0819 H 0 0 0 0 0 0 -5.6262 -1.5761 -0.3542 H 0 0 0 0 0 0 -7.8293 -2.9287 -2.7759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03857423 > -24.9182 > 9.0497e-05 > 1 > ZINC03857423-4506 $$$$ ZINC03857456 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.1013 8.3705 -0.3363 C 0 0 0 0 0 0 -7.6531 8.4378 -0.1546 N 0 0 0 0 0 0 -7.1207 9.7955 -0.0652 C 0 0 0 0 0 0 -6.8686 7.3312 -0.0708 C 0 0 0 0 0 0 -7.3583 6.0603 -0.4559 C 0 0 0 0 0 0 -6.5444 4.9140 -0.3722 C 0 0 0 0 0 0 -5.2187 5.0115 0.0904 C 0 0 0 0 0 0 -4.7259 6.2696 0.4911 C 0 0 0 0 0 0 -5.5389 7.4160 0.4065 C 0 0 0 0 0 0 -4.3917 3.8020 0.1840 C 0 0 0 0 0 0 -3.1320 3.6068 -0.2674 C 0 0 0 0 0 0 -2.2627 4.4329 -1.0793 C 0 0 0 0 0 0 -2.5710 5.5260 -1.7975 C 0 0 0 0 0 0 -1.0455 3.8151 -1.0834 N 0 0 0 0 0 0 -0.4030 3.8830 -1.8614 H 0 0 0 0 0 0 -1.1410 2.5887 -0.4400 N 0 0 0 0 0 0 -2.3828 2.3996 0.0604 C 0 0 0 0 0 0 -2.7840 1.4127 0.6777 O 0 0 0 0 0 0 -0.0385 1.6945 -0.4388 C 0 0 0 0 0 0 1.0997 2.0315 -1.0594 N 0 0 0 0 0 0 2.0896 1.0372 -0.9819 C 0 0 0 0 0 0 1.6544 -0.0607 -0.2741 C 0 0 0 0 0 0 0.0202 0.1052 0.3107 S 0 0 0 0 0 0 3.4046 1.2313 -1.6236 C 0 0 0 0 0 0 4.1260 0.0912 -2.0470 C 0 0 0 0 0 0 5.3932 0.2158 -2.6489 C 0 0 0 0 0 0 5.9607 1.4893 -2.8325 C 0 0 0 0 0 0 5.2585 2.6343 -2.4149 C 0 0 0 0 0 0 3.9900 2.5130 -1.8154 C 0 0 0 0 0 0 3.3542 3.6552 -1.4246 O 0 0 0 0 0 0 -9.5372 7.6047 0.3068 H 0 0 0 0 0 0 -9.5906 9.3123 -0.0850 H 0 0 0 0 0 0 -9.3449 8.1307 -1.3721 H 0 0 0 0 0 0 -6.2063 9.8928 -0.6520 H 0 0 0 0 0 0 -7.8233 10.5375 -0.4467 H 0 0 0 0 0 0 -6.8940 10.0485 0.9712 H 0 0 0 0 0 0 -8.3628 5.9425 -0.8313 H 0 0 0 0 0 0 -6.9425 3.9564 -0.6742 H 0 0 0 0 0 0 -3.7170 6.3595 0.8667 H 0 0 0 0 0 0 -5.1226 8.3578 0.7283 H 0 0 0 0 0 0 -4.8284 3.0169 0.7867 H 0 0 0 0 0 0 -1.8273 6.0277 -2.3992 H 0 0 0 0 0 0 -3.5689 5.9364 -1.8221 H 0 0 0 0 0 0 2.2036 -0.9624 -0.0510 H 0 0 0 0 0 0 3.7045 -0.8946 -1.9205 H 0 0 0 0 0 0 5.9297 -0.6656 -2.9704 H 0 0 0 0 0 0 6.9330 1.5907 -3.2926 H 0 0 0 0 0 0 5.6941 3.6132 -2.5540 H 0 0 0 0 0 0 2.4790 3.4392 -1.1192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC03857456 > 40.8344 > 0.00011935 > 1 > ZINC03857456-4507 $$$$ ZINC03857508 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.0545 5.1637 1.6435 C 0 0 0 0 0 0 10.1239 5.6742 0.5632 C 0 0 0 0 0 0 10.6290 5.9949 -0.7135 C 0 0 0 0 0 0 9.7622 6.4601 -1.7208 C 0 0 0 0 0 0 8.3876 6.6091 -1.4568 C 0 0 0 0 0 0 7.8752 6.2919 -0.1787 C 0 0 0 0 0 0 8.7472 5.8200 0.8288 C 0 0 0 0 0 0 6.4837 6.4539 0.0961 N 0 0 0 0 0 0 5.6194 5.4685 -0.2708 C 0 0 0 0 0 0 6.0282 4.4615 -0.8657 O 0 0 0 0 0 0 4.1896 5.6548 0.0688 C 0 0 0 0 0 0 3.2313 4.7439 -0.2458 C 0 0 0 0 0 0 3.4049 3.5316 -0.9095 N 0 0 0 0 0 0 2.4879 2.6057 -1.2585 C 0 0 0 0 0 0 2.9430 1.4466 -1.9176 C 0 0 0 0 0 0 2.0418 0.4393 -2.3116 C 0 0 0 0 0 0 0.6588 0.5733 -2.0449 C 0 0 0 0 0 0 0.2017 1.7385 -1.3950 C 0 0 0 0 0 0 1.1047 2.7447 -1.0016 C 0 0 0 0 0 0 -0.3198 -0.3870 -2.4234 N 0 0 0 0 0 0 -0.1612 -1.6714 -2.7869 C 0 0 0 0 0 0 0.9132 -2.2628 -2.8374 O 0 0 0 0 0 0 -1.4386 -2.4218 -3.1384 C 0 0 0 0 0 0 3.8062 6.8896 0.7856 C 0 0 0 0 0 0 2.6409 7.1089 1.1166 O 0 0 0 0 0 0 4.7806 7.8293 1.0886 N 0 0 0 0 0 0 6.0056 7.5985 0.7534 C 0 0 0 0 0 0 7.2137 8.8984 1.1650 S 0 0 0 0 0 0 11.0691 4.0735 1.6412 H 0 0 0 0 0 0 12.0722 5.5213 1.4849 H 0 0 0 0 0 0 10.7293 5.5015 2.6279 H 0 0 0 0 0 0 11.6818 5.8800 -0.9282 H 0 0 0 0 0 0 10.1521 6.6988 -2.6996 H 0 0 0 0 0 0 7.7299 6.9611 -2.2385 H 0 0 0 0 0 0 8.3596 5.5671 1.8053 H 0 0 0 0 0 0 2.2078 4.9369 0.0335 H 0 0 0 0 0 0 4.3679 3.3227 -1.1670 H 0 0 0 0 0 0 3.9941 1.3176 -2.1309 H 0 0 0 0 0 0 2.4394 -0.4236 -2.8237 H 0 0 0 0 0 0 -0.8487 1.8734 -1.1843 H 0 0 0 0 0 0 0.7069 3.6146 -0.5049 H 0 0 0 0 0 0 -1.2749 -0.0721 -2.3761 H 0 0 0 0 0 0 -1.9582 -1.9317 -3.9615 H 0 0 0 0 0 0 -1.2058 -3.4423 -3.4447 H 0 0 0 0 0 0 -2.1041 -2.4705 -2.2767 H 0 0 0 0 0 0 6.3416 9.7334 1.7354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857508 > 45.1208 > 0.00014644 > 1 > ZINC03857508-4508 $$$$ ZINC03857546 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9089 3.0779 1.7063 C 0 0 0 0 0 0 -0.0926 2.0382 0.9555 C 0 0 0 0 0 0 -0.0505 0.7143 1.4419 C 0 0 0 0 0 0 0.6909 -0.2705 0.7635 C 0 0 0 0 0 0 1.3985 0.0650 -0.4047 C 0 0 0 0 0 0 1.3632 1.3832 -0.8963 C 0 0 0 0 0 0 0.6110 2.3778 -0.2268 C 0 0 0 0 0 0 0.5659 3.7276 -0.6659 N 0 0 0 0 0 0 0.6867 4.2224 -1.9121 C 0 0 0 0 0 0 0.9424 3.5471 -2.9068 O 0 0 0 0 0 0 0.5094 5.7350 -2.0689 C 0 0 0 0 0 0 -0.8358 6.1873 -1.5705 C 0 0 0 0 0 0 -1.0741 6.5836 -0.3739 N 0 0 0 0 0 0 -2.3534 6.8974 -0.2249 N 0 0 0 0 0 0 -2.6928 7.2490 0.6638 H 0 0 0 0 0 0 -3.2273 6.7681 -1.3007 C 0 0 0 0 0 0 -4.5015 7.0167 -1.3510 N 0 0 0 0 0 0 -5.1938 7.4742 -0.2406 C 0 0 0 0 0 0 -4.7501 7.7045 0.8883 O 0 0 0 0 0 0 -6.4769 7.6670 -0.5760 N 0 0 0 0 0 0 -7.5551 8.1247 0.2292 C 0 0 0 0 0 0 -8.6261 8.7661 -0.4242 C 0 0 0 0 0 0 -9.7338 9.2251 0.3116 C 0 0 0 0 0 0 -9.7868 9.0368 1.7057 C 0 0 0 0 0 0 -8.7283 8.3775 2.3779 C 0 0 0 0 0 0 -7.6234 7.9235 1.6290 C 0 0 0 0 0 0 -8.7020 8.1391 3.7352 O 0 0 0 0 0 0 -9.8010 8.5848 4.5159 C 0 0 0 0 0 0 -2.2241 6.1667 -2.6733 S 0 0 0 0 0 0 -0.2601 3.8575 2.1059 H 0 0 0 0 0 0 -1.6436 3.5391 1.0449 H 0 0 0 0 0 0 -1.4495 2.6316 2.5413 H 0 0 0 0 0 0 -0.5888 0.4441 2.3388 H 0 0 0 0 0 0 0.7182 -1.2830 1.1399 H 0 0 0 0 0 0 1.9721 -0.6875 -0.9259 H 0 0 0 0 0 0 1.9270 1.6144 -1.7881 H 0 0 0 0 0 0 0.2851 4.3959 0.0348 H 0 0 0 0 0 0 1.3070 6.2449 -1.5285 H 0 0 0 0 0 0 0.6257 6.0027 -3.1195 H 0 0 0 0 0 0 -6.6794 7.5206 -1.5528 H 0 0 0 0 0 0 -8.6015 8.9185 -1.4935 H 0 0 0 0 0 0 -10.5469 9.7230 -0.1958 H 0 0 0 0 0 0 -10.6532 9.4022 2.2350 H 0 0 0 0 0 0 -6.8369 7.4052 2.1550 H 0 0 0 0 0 0 -9.9154 9.6682 4.4614 H 0 0 0 0 0 0 -10.7307 8.1060 4.2054 H 0 0 0 0 0 0 -9.6293 8.3240 5.5601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03857546 > 8.46597 > 6.48947e-05 > 1 > ZINC03857546-4509 $$$$ ZINC03857557 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.5091 0.9560 -1.0225 C 0 0 0 0 0 0 -0.4133 2.2137 -0.1835 C 0 0 0 0 0 0 -0.0848 2.1294 1.1840 C 0 0 0 0 0 0 -0.0061 3.3001 1.9603 C 0 0 0 0 0 0 -0.2524 4.5554 1.3724 C 0 0 0 0 0 0 -0.5745 4.6555 0.0018 C 0 0 0 0 0 0 -0.6619 3.4715 -0.7709 C 0 0 0 0 0 0 -0.8245 5.9592 -0.5086 N 0 0 0 0 0 0 -0.9191 6.3841 -1.7837 C 0 0 0 0 0 0 -0.7486 5.6743 -2.7722 O 0 0 0 0 0 0 -1.2115 7.8719 -1.9889 C 0 0 0 0 0 0 -2.5702 8.2443 -1.4651 C 0 0 0 0 0 0 -2.7939 8.7338 -0.3009 N 0 0 0 0 0 0 -4.0889 8.9549 -0.1216 N 0 0 0 0 0 0 -4.4234 9.3471 0.7513 H 0 0 0 0 0 0 -4.9899 8.6555 -1.1395 C 0 0 0 0 0 0 -6.2807 8.8010 -1.1557 N 0 0 0 0 0 0 -6.9675 9.3102 -0.0644 C 0 0 0 0 0 0 -6.5074 9.6345 1.0344 O 0 0 0 0 0 0 -8.2627 9.4300 -0.3830 N 0 0 0 0 0 0 -9.3562 9.9326 0.3720 C 0 0 0 0 0 0 -9.3557 10.0380 1.7838 C 0 0 0 0 0 0 -10.4865 10.5338 2.4580 C 0 0 0 0 0 0 -11.6261 10.9185 1.7302 C 0 0 0 0 0 0 -11.6391 10.8006 0.3277 C 0 0 0 0 0 0 -10.5065 10.3018 -0.3637 C 0 0 0 0 0 0 -10.4509 10.1495 -1.7355 O 0 0 0 0 0 0 -11.5861 10.5225 -2.5017 C 0 0 0 0 0 0 -3.9944 8.0033 -2.4941 S 0 0 0 0 0 0 -1.5406 0.6052 -1.0578 H 0 0 0 0 0 0 -0.1762 1.1464 -2.0435 H 0 0 0 0 0 0 0.1118 0.1603 -0.6101 H 0 0 0 0 0 0 0.1039 1.1692 1.6425 H 0 0 0 0 0 0 0.2430 3.2344 3.0093 H 0 0 0 0 0 0 -0.1870 5.4409 1.9874 H 0 0 0 0 0 0 -0.9269 3.5030 -1.8168 H 0 0 0 0 0 0 -0.9453 6.6770 0.1889 H 0 0 0 0 0 0 -0.4379 8.4615 -1.4968 H 0 0 0 0 0 0 -1.1484 8.1058 -3.0521 H 0 0 0 0 0 0 -8.4930 9.2101 -1.3414 H 0 0 0 0 0 0 -8.5060 9.7333 2.3735 H 0 0 0 0 0 0 -10.4791 10.6136 3.5353 H 0 0 0 0 0 0 -12.4948 11.2982 2.2483 H 0 0 0 0 0 0 -12.5342 11.0982 -0.1953 H 0 0 0 0 0 0 -11.8160 11.5823 -2.3838 H 0 0 0 0 0 0 -11.3803 10.3462 -3.5574 H 0 0 0 0 0 0 -12.4610 9.9289 -2.2333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03857557 > 5.166 > 0.000104541 > 1 > ZINC03857557-4510 $$$$ ZINC03857582 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0974 0.6275 -1.6852 C 0 0 0 0 0 0 -1.0318 1.6920 -0.6092 C 0 0 0 0 0 0 -0.9643 1.3230 0.7487 C 0 0 0 0 0 0 -0.9124 2.3158 1.7441 C 0 0 0 0 0 0 -0.9251 3.6771 1.3852 C 0 0 0 0 0 0 -0.9846 4.0615 0.0283 C 0 0 0 0 0 0 -1.0467 3.0560 -0.9676 C 0 0 0 0 0 0 -1.0096 5.4569 -0.2459 N 0 0 0 0 0 0 -0.8419 6.1119 -1.4113 C 0 0 0 0 0 0 -0.5804 5.5749 -2.4851 O 0 0 0 0 0 0 -0.9420 7.6378 -1.3580 C 0 0 0 0 0 0 -2.3288 8.0860 -0.9911 C 0 0 0 0 0 0 -2.7061 8.3914 0.1960 N 0 0 0 0 0 0 -3.9846 8.7428 0.2107 N 0 0 0 0 0 0 -4.4271 9.0190 1.0803 H 0 0 0 0 0 0 -4.7164 8.7418 -0.9735 C 0 0 0 0 0 0 -5.9644 9.0502 -1.1624 N 0 0 0 0 0 0 -6.7782 9.4478 -0.1131 C 0 0 0 0 0 0 -6.4761 9.5694 1.0778 O 0 0 0 0 0 0 -8.0004 9.7217 -0.5898 N 0 0 0 0 0 0 -9.1574 10.1626 0.1084 C 0 0 0 0 0 0 -10.1134 10.8981 -0.6198 C 0 0 0 0 0 0 -11.2907 11.3471 0.0060 C 0 0 0 0 0 0 -11.5289 11.0549 1.3623 C 0 0 0 0 0 0 -10.5882 10.3006 2.1061 C 0 0 0 0 0 0 -9.4118 9.8578 1.4674 C 0 0 0 0 0 0 -10.7448 9.9581 3.4319 O 0 0 0 0 0 0 -11.9199 10.3893 4.1020 C 0 0 0 0 0 0 -3.5651 8.2121 -2.2564 S 0 0 0 0 0 0 -2.1351 0.4252 -1.9510 H 0 0 0 0 0 0 -0.5702 0.9524 -2.5829 H 0 0 0 0 0 0 -0.6408 -0.3026 -1.3460 H 0 0 0 0 0 0 -0.9558 0.2800 1.0319 H 0 0 0 0 0 0 -0.8635 2.0322 2.7852 H 0 0 0 0 0 0 -0.8852 4.4223 2.1660 H 0 0 0 0 0 0 -1.1146 3.3074 -2.0151 H 0 0 0 0 0 0 -1.1744 6.0477 0.5542 H 0 0 0 0 0 0 -0.2147 8.0213 -0.6424 H 0 0 0 0 0 0 -0.6656 8.0488 -2.3295 H 0 0 0 0 0 0 -8.0799 9.6604 -1.5929 H 0 0 0 0 0 0 -9.9463 11.1308 -1.6615 H 0 0 0 0 0 0 -12.0146 11.9173 -0.5572 H 0 0 0 0 0 0 -12.4435 11.4159 1.8067 H 0 0 0 0 0 0 -8.7172 9.2669 2.0439 H 0 0 0 0 0 0 -11.8929 10.0419 5.1347 H 0 0 0 0 0 0 -11.9905 11.4777 4.1223 H 0 0 0 0 0 0 -12.8171 9.9763 3.6389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03857582 > 12.5408 > 7.05354e-05 > 1 > ZINC03857582-4511 $$$$ ZINC03857600 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3336 1.9561 -0.1618 C 0 0 0 0 0 0 -0.4301 2.1957 1.1240 C 0 0 0 0 0 0 -1.0493 1.1185 1.7902 C 0 0 0 0 0 0 -1.7592 1.3393 2.9857 C 0 0 0 0 0 0 -1.8507 2.6425 3.5245 C 0 0 0 0 0 0 -1.2316 3.7216 2.8548 C 0 0 0 0 0 0 -0.5228 3.4967 1.6594 C 0 0 0 0 0 0 -2.5568 2.8665 4.7445 N 0 0 0 0 0 0 -3.8587 3.2593 4.6907 C 0 0 0 0 0 0 -4.4169 3.4408 3.5992 O 0 0 0 0 0 0 -4.5647 3.4563 5.9780 C 0 0 0 0 0 0 -5.8626 3.8521 6.0546 C 0 0 0 0 0 0 -6.7222 4.1311 4.9949 N 0 0 0 0 0 0 -8.0072 4.5415 5.0192 C 0 0 0 0 0 0 -8.7312 4.7672 6.2121 C 0 0 0 0 0 0 -10.0720 5.1956 6.1651 C 0 0 0 0 0 0 -10.7135 5.4134 4.9228 C 0 0 0 0 0 0 -9.9918 5.1777 3.7346 C 0 0 0 0 0 0 -8.6516 4.7498 3.7837 C 0 0 0 0 0 0 -12.0676 5.8281 4.7901 N 0 0 0 0 0 0 -12.8845 6.3836 5.7019 C 0 0 0 0 0 0 -12.5713 6.6548 6.8574 O 0 0 0 0 0 0 -14.2932 6.7027 5.2205 C 0 0 0 0 0 0 -3.8102 3.2045 7.2242 C 0 0 0 0 0 0 -4.3314 3.3321 8.3320 O 0 0 0 0 0 0 -2.4798 2.8188 7.1462 N 0 0 0 0 0 0 -1.9316 2.6748 5.9866 C 0 0 0 0 0 0 -0.1765 2.1865 5.9777 S 0 0 0 0 0 0 1.3794 1.7391 0.0568 H 0 0 0 0 0 0 0.2918 2.8329 -0.8086 H 0 0 0 0 0 0 -0.0852 1.1133 -0.7123 H 0 0 0 0 0 0 -0.9844 0.1185 1.3861 H 0 0 0 0 0 0 -2.2327 0.5060 3.4844 H 0 0 0 0 0 0 -1.3001 4.7240 3.2522 H 0 0 0 0 0 0 -0.0531 4.3285 1.1544 H 0 0 0 0 0 0 -6.3212 3.9764 7.0230 H 0 0 0 0 0 0 -6.3072 4.0132 4.0728 H 0 0 0 0 0 0 -8.2863 4.6188 7.1825 H 0 0 0 0 0 0 -10.5879 5.3432 7.1016 H 0 0 0 0 0 0 -10.4546 5.3279 2.7706 H 0 0 0 0 0 0 -8.1195 4.5817 2.8587 H 0 0 0 0 0 0 -12.4622 5.7274 3.8695 H 0 0 0 0 0 0 -14.7931 5.8001 4.8693 H 0 0 0 0 0 0 -14.8852 7.1227 6.0344 H 0 0 0 0 0 0 -14.2657 7.4317 4.4108 H 0 0 0 0 0 0 -0.0329 2.1338 7.3043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857600 > 44.6475 > 5.67035e-05 > 1 > ZINC03857600-4512 $$$$ ZINC03857649 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0666 4.3372 -0.0377 C 0 0 0 0 0 0 -0.8386 3.9266 -1.1878 C 0 0 0 0 0 0 -1.0814 2.5484 -1.3921 C 0 0 0 0 0 0 -1.9202 2.1139 -2.4365 C 0 0 0 0 0 0 -2.5178 3.0701 -3.2811 C 0 0 0 0 0 0 -2.3018 4.4476 -3.0906 C 0 0 0 0 0 0 -1.4591 4.8777 -2.0456 C 0 0 0 0 0 0 -1.1931 6.6556 -1.8892 S 0 0 0 0 0 0 -1.1572 7.0167 -0.4661 O 0 0 0 0 0 0 -2.0825 7.3595 -2.8239 O 0 0 0 0 0 0 0.4029 6.8513 -2.4852 N 0 0 2 0 0 0 0.6619 6.6607 -3.9119 C 0 0 0 0 0 0 -3.4004 2.6249 -4.3734 C 0 0 0 0 0 0 -3.2217 3.0032 -5.8006 C 0 0 0 0 0 0 -2.0272 3.6173 -6.2468 C 0 0 0 0 0 0 -1.8190 3.8686 -7.6149 C 0 0 0 0 0 0 -2.7882 3.4748 -8.5527 C 0 0 0 0 0 0 -3.9751 2.8550 -8.1202 C 0 0 0 0 0 0 -4.2303 2.6535 -6.7408 C 0 0 0 0 0 0 -5.4831 1.9936 -6.1974 C 0 0 0 0 0 0 -6.6471 1.9148 -6.7664 N 0 0 0 0 0 0 -6.9894 2.6387 -7.9102 C 0 0 0 0 0 0 -7.4173 1.9413 -9.0591 C 0 0 0 0 0 0 -7.7901 2.6440 -10.2217 C 0 0 0 0 0 0 -7.7506 4.0517 -10.2372 C 0 0 0 0 0 0 -7.3481 4.7563 -9.0870 C 0 0 0 0 0 0 -6.9780 4.0534 -7.9242 C 0 0 0 0 0 0 -7.3070 6.4805 -9.1034 Cl 0 0 0 0 0 0 -5.2867 1.4280 -4.9415 N 0 0 0 0 0 0 -6.0476 0.8602 -4.5968 H 0 0 0 0 0 0 -4.3727 1.8356 -4.0382 N 0 0 0 0 0 0 -0.5202 4.7962 0.7591 H 0 0 0 0 0 0 0.5847 3.4776 0.3882 H 0 0 0 0 0 0 0.8250 5.0490 -0.3601 H 0 0 0 0 0 0 -0.6291 1.8120 -0.7430 H 0 0 0 0 0 0 -2.1041 1.0583 -2.5835 H 0 0 0 0 0 0 -2.7758 5.1738 -3.7357 H 0 0 0 0 0 0 1.0855 6.4292 -1.8602 H 0 0 0 0 0 0 0.4833 5.6242 -4.1988 H 0 0 0 0 0 0 0.0052 7.3034 -4.5009 H 0 0 0 0 0 0 1.6950 6.9188 -4.1449 H 0 0 0 0 0 0 -1.2454 3.8779 -5.5498 H 0 0 0 0 0 0 -0.9038 4.3362 -7.9486 H 0 0 0 0 0 0 -2.6197 3.6381 -9.6077 H 0 0 0 0 0 0 -4.6806 2.5354 -8.8702 H 0 0 0 0 0 0 -7.4555 0.8611 -9.0506 H 0 0 0 0 0 0 -8.1101 2.1026 -11.0998 H 0 0 0 0 0 0 -8.0364 4.5935 -11.1268 H 0 0 0 0 0 0 -6.6788 4.6053 -7.0452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC03857649 > 35.9898 > 6.80509e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC03857649-4513 $$$$ ZINC03857667 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4688 -7.7014 2.7653 C 0 0 0 0 0 0 -2.2091 -6.6999 1.6556 C 0 0 0 0 0 0 -2.5106 -6.8501 0.3471 C 0 0 0 0 0 0 -3.1066 -8.0724 -0.2139 C 0 0 0 0 0 0 -2.4378 -9.3114 -0.1137 C 0 0 0 0 0 0 -3.0026 -10.4766 -0.6684 C 0 0 0 0 0 0 -4.2420 -10.4075 -1.3343 C 0 0 0 0 0 0 -4.9114 -9.1750 -1.4452 C 0 0 0 0 0 0 -4.3442 -8.0117 -0.8898 C 0 0 0 0 0 0 -4.8001 -11.5267 -1.8760 O 0 0 0 0 0 0 -2.2496 -5.8922 -0.6198 N 0 0 0 0 0 0 -1.6400 -4.6703 -0.3509 N 0 0 0 0 0 0 -1.2500 -3.8616 -1.3428 C 0 0 0 0 0 0 -1.4127 -4.1616 -2.5249 O 0 0 0 0 0 0 -0.5903 -2.5350 -0.9687 C 0 0 0 0 0 0 -0.3931 -2.2559 0.8265 S 0 0 0 0 0 0 0.3774 -0.6700 0.7858 C 0 0 0 0 0 0 0.6568 -0.0203 -0.3426 N 0 0 0 0 0 0 1.2381 1.1433 0.1175 C 0 0 0 0 0 0 1.7529 2.2486 -0.5922 C 0 0 0 0 0 0 2.3093 3.3458 0.0995 C 0 0 0 0 0 0 2.3574 3.3504 1.5095 C 0 0 0 0 0 0 1.8488 2.2564 2.2383 C 0 0 0 0 0 0 1.2951 1.1653 1.5408 C 0 0 0 0 0 0 0.7217 -0.0391 1.9325 N 0 0 0 0 0 0 0.5312 -0.5211 3.2896 C 0 0 0 0 0 0 -2.9962 -7.2135 3.5849 H 0 0 0 0 0 0 -3.0789 -8.5427 2.4382 H 0 0 0 0 0 0 -1.5253 -8.0886 3.1497 H 0 0 0 0 0 0 -1.7347 -5.7918 1.9944 H 0 0 0 0 0 0 -1.4847 -9.3657 0.3916 H 0 0 0 0 0 0 -2.4745 -11.4139 -0.5778 H 0 0 0 0 0 0 -5.8612 -9.1213 -1.9570 H 0 0 0 0 0 0 -4.8656 -7.0696 -0.9771 H 0 0 0 0 0 0 -4.2789 -12.3055 -1.7599 H 0 0 0 0 0 0 -2.3917 -6.0981 -1.6044 H 0 0 0 0 0 0 -1.5164 -4.4207 0.6198 H 0 0 0 0 0 0 -1.1869 -1.7276 -1.3941 H 0 0 0 0 0 0 0.3886 -2.4959 -1.4474 H 0 0 0 0 0 0 1.7149 2.2426 -1.6708 H 0 0 0 0 0 0 2.7012 4.1881 -0.4549 H 0 0 0 0 0 0 2.7862 4.1967 2.0304 H 0 0 0 0 0 0 1.8839 2.2566 3.3168 H 0 0 0 0 0 0 1.0662 -1.4618 3.4246 H 0 0 0 0 0 0 0.9073 0.2032 4.0116 H 0 0 0 0 0 0 -0.5307 -0.6844 3.4765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03857667 > -19.2032 > 6.30519e-05 > 1 > ZINC03857667-4514 $$$$ ZINC03857667 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.6110 -8.0999 -1.1274 C 0 0 0 0 0 0 -0.6700 -7.3336 -0.2173 C 0 0 0 0 0 0 -0.9660 -6.2751 0.5688 C 0 0 0 0 0 0 -2.2752 -5.5894 0.6192 C 0 0 0 0 0 0 -2.9778 -5.2757 -0.5671 C 0 0 0 0 0 0 -4.1879 -4.5568 -0.5228 C 0 0 0 0 0 0 -4.6938 -4.1156 0.7137 C 0 0 0 0 0 0 -4.0146 -4.4330 1.9036 C 0 0 0 0 0 0 -2.8192 -5.1757 1.8570 C 0 0 0 0 0 0 -5.8195 -3.3508 0.7644 O 0 0 0 0 0 0 -0.0131 -5.6559 1.3601 N 0 0 0 0 0 0 1.3108 -5.5112 0.9609 N 0 0 0 0 0 0 2.0266 -4.4985 1.4622 C 0 0 0 0 0 0 1.6297 -3.8331 2.4218 O 0 0 0 0 0 0 3.2955 -4.0751 0.7208 C 0 0 0 0 0 0 3.1512 -2.4323 -0.0734 S 0 0 0 0 0 0 1.5211 -1.8527 0.2692 C 0 0 0 0 0 0 -0.2160 -0.9029 1.3384 C 0 0 0 0 0 0 -1.0531 -0.2197 2.2192 C 0 0 0 0 0 0 -2.4439 -0.3292 1.9895 C 0 0 0 0 0 0 -2.9540 -1.0837 0.9106 C 0 0 0 0 0 0 -2.0935 -1.7528 0.0126 C 0 0 0 0 0 0 -0.7273 -1.6546 0.2571 C 0 0 0 0 0 0 0.3813 -2.2079 -0.3850 N 0 0 0 0 0 0 0.1687 -3.0691 -1.5549 C 0 0 0 0 0 0 -1.4553 -9.1706 -0.9925 H 0 0 0 0 0 0 -2.6598 -7.9015 -0.9101 H 0 0 0 0 0 0 -1.4137 -7.8598 -2.1721 H 0 0 0 0 0 0 0.3385 -7.7205 -0.2182 H 0 0 0 0 0 0 -2.5806 -5.5761 -1.5258 H 0 0 0 0 0 0 -4.7032 -4.3273 -1.4446 H 0 0 0 0 0 0 -4.4121 -4.1118 2.8560 H 0 0 0 0 0 0 -2.3183 -5.4211 2.7824 H 0 0 0 0 0 0 -6.4663 -3.5815 0.1111 H 0 0 0 0 0 0 -0.3152 -4.9669 2.0405 H 0 0 0 0 0 0 1.5955 -6.0562 0.1592 H 0 0 0 0 0 0 3.5576 -4.8124 -0.0384 H 0 0 0 0 0 0 4.1207 -4.0491 1.4327 H 0 0 0 0 0 0 -0.6742 0.3539 3.0545 H 0 0 0 0 0 0 -3.1385 0.1674 2.6584 H 0 0 0 0 0 0 -4.0285 -1.1665 0.7773 H 0 0 0 0 0 0 -2.4865 -2.3410 -0.8038 H 0 0 0 0 0 0 -0.3694 -3.9679 -1.2529 H 0 0 0 0 0 0 -0.4029 -2.5287 -2.3107 H 0 0 0 0 0 0 1.1303 -3.3568 -1.9817 H 0 0 0 0 0 0 1.1725 -1.0363 1.2963 N 0 3 0 0 0 0 1.8488 -0.6803 1.9563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 46 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03857667 > -1.21062 > 0.000128813 > 1 > ZINC03857667-4515 $$$$ ZINC03857681 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1141 18.5582 2.2477 C 0 0 0 0 0 0 -0.6577 17.3630 1.6657 C 0 0 0 0 0 0 -1.2282 17.7200 0.2801 C 0 0 0 0 0 0 0.2254 16.0943 1.6585 C 0 0 1 0 0 0 0.6881 15.9977 2.6430 H 0 0 0 0 0 0 -0.5413 14.7807 1.3656 C 0 0 0 0 0 0 0.4069 13.6649 1.0356 C 0 0 0 0 0 0 1.7268 13.9341 0.7651 C 0 0 0 0 0 0 2.6897 12.5343 0.3940 S 0 0 0 0 0 0 1.2905 11.4917 0.5841 C 0 0 0 0 0 0 0.1240 12.2438 0.9251 C 0 0 0 0 0 0 -1.0407 11.4537 1.0793 C 0 0 0 0 0 0 -0.9901 10.1239 0.9149 N 0 0 0 0 0 0 0.1754 9.5662 0.6015 C 0 0 0 0 0 0 1.3579 10.1422 0.4147 N 0 0 0 0 0 0 0.1072 7.7973 0.4274 S 0 0 0 0 0 0 1.7136 7.4322 -0.3633 C 0 0 0 0 0 0 1.9154 5.9704 -0.7565 C 0 0 0 0 0 0 2.9526 5.6599 -1.3371 O 0 0 0 0 0 0 0.9205 5.1269 -0.4287 N 0 0 0 0 0 0 0.7922 3.7336 -0.6395 C 0 0 0 0 0 0 -0.4128 3.1669 -0.1730 C 0 0 0 0 0 0 -0.6394 1.7885 -0.3329 C 0 0 0 0 0 0 0.3470 1.0100 -0.9561 C 0 0 0 0 0 0 1.5180 1.6488 -1.3917 C 0 0 0 0 0 0 1.7302 2.9680 -1.2363 N 0 0 0 0 0 0 -2.2388 11.9592 1.3862 N 0 0 0 0 0 0 2.3277 15.3059 0.8078 C 0 0 0 0 0 0 1.2692 16.2604 0.6969 O 0 0 0 0 0 0 0.9795 18.8053 1.6313 H 0 0 0 0 0 0 -0.5156 19.4461 2.3076 H 0 0 0 0 0 0 0.4756 18.3448 3.2539 H 0 0 0 0 0 0 -1.5006 17.1744 2.3321 H 0 0 0 0 0 0 -0.4306 17.8833 -0.4457 H 0 0 0 0 0 0 -1.8773 16.9391 -0.1125 H 0 0 0 0 0 0 -1.8217 18.6333 0.3250 H 0 0 0 0 0 0 -1.2174 14.9187 0.5235 H 0 0 0 0 0 0 -1.1633 14.5254 2.2240 H 0 0 0 0 0 0 2.5210 7.7186 0.3112 H 0 0 0 0 0 0 1.8155 8.0415 -1.2619 H 0 0 0 0 0 0 0.1495 5.5772 0.0389 H 0 0 0 0 0 0 -1.1673 3.7735 0.3057 H 0 0 0 0 0 0 -1.5559 1.3370 0.0176 H 0 0 0 0 0 0 0.2145 -0.0520 -1.0994 H 0 0 0 0 0 0 2.3035 1.0879 -1.8763 H 0 0 0 0 0 0 -3.0452 11.3559 1.3358 H 0 0 0 0 0 0 -2.3985 12.9517 1.3261 H 0 0 0 0 0 0 3.0286 15.4478 -0.0151 H 0 0 0 0 0 0 2.8763 15.4557 1.7385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03857681 > 4_R_29_2_6_5 > -96.1411 > 0.000114726 > 1 > 4_R_29_2_6_5 > 4_R_29_2_6_5 > ZINC03857681-4516 $$$$ ZINC03857693 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.4928 9.2625 0.9291 C 0 0 0 0 0 0 -7.9865 9.2942 0.7502 C 0 0 0 0 0 0 -7.2396 10.3609 0.3898 C 0 0 0 0 0 0 -7.8088 11.6759 0.0569 C 0 0 0 0 0 0 -8.7215 11.8163 -1.0106 C 0 0 0 0 0 0 -9.2503 13.0800 -1.3387 C 0 0 0 0 0 0 -8.8629 14.2161 -0.6014 C 0 0 0 0 0 0 -7.9477 14.0858 0.4593 C 0 0 0 0 0 0 -7.4206 12.8210 0.7850 C 0 0 0 0 0 0 -9.3663 15.4449 -0.9079 O 0 0 0 0 0 0 -5.8616 10.3250 0.2468 N 0 0 0 0 0 0 -5.0935 9.1829 0.4537 N 0 0 0 0 0 0 -3.7910 9.1635 0.1489 C 0 0 0 0 0 0 -3.2205 10.1465 -0.3228 O 0 0 0 0 0 0 -3.0139 7.8724 0.4065 C 0 0 0 0 0 0 -4.0140 6.4931 1.0685 S 0 0 0 0 0 0 -2.7597 5.2652 1.2030 C 0 0 0 0 0 0 -1.4784 5.4625 0.8717 N 0 0 0 0 0 0 -0.7493 4.2996 1.0950 C 0 0 0 0 0 0 0.6309 4.1146 0.8665 C 0 0 0 0 0 0 1.2585 2.8817 1.1337 C 0 0 0 0 0 0 0.5070 1.8037 1.6390 C 0 0 0 0 0 0 -0.8719 1.9573 1.8774 C 0 0 0 0 0 0 -1.4883 3.1932 1.6069 C 0 0 0 0 0 0 -3.1740 3.6574 1.8091 S 0 0 0 0 0 0 -9.7384 8.8381 1.9026 H 0 0 0 0 0 0 -9.9431 10.2534 0.8808 H 0 0 0 0 0 0 -9.9488 8.6385 0.1606 H 0 0 0 0 0 0 -7.5081 8.3459 0.9415 H 0 0 0 0 0 0 -9.0157 10.9473 -1.5808 H 0 0 0 0 0 0 -9.9488 13.1635 -2.1577 H 0 0 0 0 0 0 -7.6494 14.9569 1.0242 H 0 0 0 0 0 0 -6.7205 12.7289 1.6025 H 0 0 0 0 0 0 -9.9686 15.4380 -1.6351 H 0 0 0 0 0 0 -5.3582 11.1243 -0.1267 H 0 0 0 0 0 0 -5.5596 8.3783 0.8486 H 0 0 0 0 0 0 -2.2060 8.0968 1.1034 H 0 0 0 0 0 0 -2.5518 7.5624 -0.5311 H 0 0 0 0 0 0 1.2067 4.9411 0.4792 H 0 0 0 0 0 0 2.3177 2.7638 0.9505 H 0 0 0 0 0 0 0.9914 0.8576 1.8434 H 0 0 0 0 0 0 -1.4575 1.1363 2.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC03857693 > -19.9711 > 0.000189696 > 1 > ZINC03857693-4517 $$$$ ZINC03857695 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.7607 6.8714 6.7194 C 0 0 0 0 0 0 -0.3760 6.2716 5.3829 C 0 0 0 0 0 0 0.8964 6.5247 4.8334 C 0 0 0 0 0 0 1.2590 5.9646 3.5933 C 0 0 0 0 0 0 0.3521 5.1348 2.8911 C 0 0 0 0 0 0 -0.9239 4.8935 3.4436 C 0 0 0 0 0 0 -1.2855 5.4538 4.6837 C 0 0 0 0 0 0 0.6342 4.5484 1.6276 N 0 0 0 0 0 0 1.8233 4.3112 1.0409 C 0 0 0 0 0 0 2.9132 4.5979 1.5310 O 0 0 0 0 0 0 1.7855 3.6492 -0.3378 C 0 0 0 0 0 0 1.2433 2.2497 -0.2600 C 0 0 0 0 0 0 0.0154 1.9317 -0.4498 N 0 0 0 0 0 0 -0.1628 0.6254 -0.3081 N 0 0 0 0 0 0 -1.0827 0.2192 -0.4379 H 0 0 0 0 0 0 0.9202 -0.1907 0.0062 C 0 0 0 0 0 0 0.9482 -1.4775 0.1832 N 0 0 0 0 0 0 -0.1990 -2.2480 0.0744 C 0 0 0 0 0 0 -1.3508 -1.8671 -0.1562 O 0 0 0 0 0 0 0.1260 -3.5375 0.2374 N 0 0 0 0 0 0 -0.7062 -4.6877 0.1699 C 0 0 0 0 0 0 -2.0653 -4.6629 0.5650 C 0 0 0 0 0 0 -2.8462 -5.8326 0.5083 C 0 0 0 0 0 0 -2.2753 -7.0399 0.0673 C 0 0 0 0 0 0 -0.9205 -7.0779 -0.3107 C 0 0 0 0 0 0 -0.1310 -5.9096 -0.2571 C 0 0 0 0 0 0 1.3291 -5.9808 -0.6700 C 0 0 0 0 0 0 2.3422 0.9119 0.1245 S 0 0 0 0 0 0 -0.2664 7.8313 6.8717 H 0 0 0 0 0 0 -1.8370 7.0349 6.7791 H 0 0 0 0 0 0 -0.4687 6.2024 7.5292 H 0 0 0 0 0 0 1.6032 7.1510 5.3582 H 0 0 0 0 0 0 2.2378 6.1918 3.1986 H 0 0 0 0 0 0 -1.6369 4.2688 2.9258 H 0 0 0 0 0 0 -2.2635 5.2514 5.0958 H 0 0 0 0 0 0 -0.1660 4.1886 1.1304 H 0 0 0 0 0 0 2.7928 3.6339 -0.7552 H 0 0 0 0 0 0 1.1808 4.2560 -1.0119 H 0 0 0 0 0 0 1.1133 -3.7129 0.3337 H 0 0 0 0 0 0 -2.5238 -3.7564 0.9291 H 0 0 0 0 0 0 -3.8828 -5.8028 0.8098 H 0 0 0 0 0 0 -2.8743 -7.9382 0.0251 H 0 0 0 0 0 0 -0.4904 -8.0120 -0.6415 H 0 0 0 0 0 0 1.9744 -5.7561 0.1793 H 0 0 0 0 0 0 1.5919 -6.9718 -1.0404 H 0 0 0 0 0 0 1.5348 -5.2616 -1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03857695 > 1.47973 > 8.03297e-05 > 1 > ZINC03857695-4518 $$$$ ZINC03857700 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7047 11.1816 1.6279 C 0 0 0 0 0 0 -1.3913 11.6866 0.3550 C 0 0 0 0 0 0 -1.2659 10.7074 -0.7196 N 0 0 0 0 0 0 -1.8321 10.8319 -1.9464 C 0 0 0 0 0 0 -2.7538 12.1001 -2.4880 S 0 0 0 0 0 0 -1.5714 9.7655 -2.7327 N 0 0 0 0 0 0 -0.9439 8.5647 -2.3444 N 0 0 0 0 0 0 0.0830 8.0789 -3.0505 C 0 0 0 0 0 0 0.4920 8.6204 -4.0746 O 0 0 0 0 0 0 0.7268 6.7911 -2.5501 C 0 0 0 0 0 0 0.8699 6.7183 -0.7359 S 0 0 0 0 0 0 0.5083 5.0092 -0.5570 C 0 0 0 0 0 0 1.1619 4.0740 -1.2406 N 0 0 0 0 0 0 0.5542 2.9134 -0.8092 C 0 0 0 0 0 0 0.8000 1.5704 -1.1629 C 0 0 0 0 0 0 0.0359 0.5297 -0.5934 C 0 0 0 0 0 0 -0.9852 0.8203 0.3355 C 0 0 0 0 0 0 -1.2486 2.1551 0.7031 C 0 0 0 0 0 0 -0.4795 3.1883 0.1326 C 0 0 0 0 0 0 -0.4754 4.5728 0.2630 N 0 0 0 0 0 0 -1.3495 5.3744 1.1063 C 0 0 0 0 0 0 -2.3200 6.2285 0.3005 C 0 0 0 0 0 0 -2.6081 7.5426 0.7252 C 0 0 0 0 0 0 -3.5113 8.3416 -0.0016 C 0 0 0 0 0 0 -4.1216 7.8370 -1.1650 C 0 0 0 0 0 0 -3.8376 6.5271 -1.5951 C 0 0 0 0 0 0 -2.9450 5.7220 -0.8612 C 0 0 0 0 0 0 -1.1545 10.2539 1.9818 H 0 0 0 0 0 0 0.3585 11.0038 1.4625 H 0 0 0 0 0 0 -0.7940 11.9168 2.4283 H 0 0 0 0 0 0 -0.9454 12.6310 0.0379 H 0 0 0 0 0 0 -2.4464 11.8813 0.5548 H 0 0 0 0 0 0 -0.6660 9.9122 -0.5660 H 0 0 0 0 0 0 -1.7983 9.7647 -3.7192 H 0 0 0 0 0 0 -1.3831 8.1260 -1.5439 H 0 0 0 0 0 0 1.7172 6.6713 -2.9901 H 0 0 0 0 0 0 0.1177 5.9635 -2.9144 H 0 0 0 0 0 0 1.5810 1.3501 -1.8750 H 0 0 0 0 0 0 0.2338 -0.4970 -0.8715 H 0 0 0 0 0 0 -1.5663 0.0143 0.7650 H 0 0 0 0 0 0 -2.0323 2.3767 1.4115 H 0 0 0 0 0 0 -1.9174 4.7211 1.7686 H 0 0 0 0 0 0 -0.7269 6.0039 1.7440 H 0 0 0 0 0 0 -2.1470 7.9418 1.6175 H 0 0 0 0 0 0 -3.7342 9.3472 0.3285 H 0 0 0 0 0 0 -4.8111 8.4553 -1.7232 H 0 0 0 0 0 0 -4.3145 6.1360 -2.4828 H 0 0 0 0 0 0 -2.7489 4.7124 -1.1942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03857700 > -42.457 > 0.000107811 > 1 > ZINC03857700-4519 $$$$ ZINC03857700 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8782 11.4452 -2.2897 C 0 0 0 0 0 0 0.0641 10.2513 -2.7979 C 0 0 0 0 0 0 -0.5163 9.5120 -1.6814 N 0 0 0 0 0 0 -1.2698 8.3940 -1.8081 C 0 0 0 0 0 0 -1.6631 7.6016 -3.2122 S 0 0 0 0 0 0 -1.6951 7.9144 -0.6180 N 0 0 0 0 0 0 -1.3638 8.3333 0.6955 N 0 0 0 0 0 0 -0.1826 7.9551 1.2041 C 0 0 0 0 0 0 0.8655 7.9890 0.5609 O 0 0 0 0 0 0 -0.1784 7.3027 2.5833 C 0 0 0 0 0 0 0.1691 5.5075 2.5022 S 0 0 0 0 0 0 0.1280 5.0250 0.8002 C 0 0 0 0 0 0 0.7070 4.7825 -1.3615 C 0 0 0 0 0 0 1.3464 4.8184 -2.5980 C 0 0 0 0 0 0 0.6319 4.2944 -3.6976 C 0 0 0 0 0 0 -0.6586 3.7455 -3.5394 C 0 0 0 0 0 0 -1.2922 3.7035 -2.2772 C 0 0 0 0 0 0 -0.5908 4.2455 -1.1995 C 0 0 0 0 0 0 -0.9077 4.4212 0.1546 N 0 0 0 0 0 0 -2.2183 3.9971 0.6689 C 0 0 0 0 0 0 -3.1787 5.1713 0.7143 C 0 0 0 0 0 0 -3.8450 5.5977 -0.4544 C 0 0 0 0 0 0 -4.7229 6.6980 -0.4069 C 0 0 0 0 0 0 -4.9423 7.3734 0.8089 C 0 0 0 0 0 0 -4.2907 6.9428 1.9803 C 0 0 0 0 0 0 -3.4125 5.8428 1.9330 C 0 0 0 0 0 0 0.2553 12.1423 -1.7280 H 0 0 0 0 0 0 1.6967 11.1245 -1.6443 H 0 0 0 0 0 0 1.3141 11.9958 -3.1241 H 0 0 0 0 0 0 0.7042 9.5901 -3.3842 H 0 0 0 0 0 0 -0.7317 10.5982 -3.4596 H 0 0 0 0 0 0 -0.3125 9.8333 -0.7465 H 0 0 0 0 0 0 -2.3396 7.1307 -0.5950 H 0 0 0 0 0 0 -2.2017 8.3067 1.2632 H 0 0 0 0 0 0 -1.1348 7.4583 3.0828 H 0 0 0 0 0 0 0.5817 7.7823 3.2008 H 0 0 0 0 0 0 2.3300 5.2480 -2.7324 H 0 0 0 0 0 0 1.0763 4.3253 -4.6864 H 0 0 0 0 0 0 -1.1792 3.3646 -4.4109 H 0 0 0 0 0 0 -2.2861 3.2918 -2.1793 H 0 0 0 0 0 0 -2.6216 3.1852 0.0638 H 0 0 0 0 0 0 -2.0716 3.5881 1.6706 H 0 0 0 0 0 0 -3.6944 5.0897 -1.3955 H 0 0 0 0 0 0 -5.2364 7.0209 -1.3029 H 0 0 0 0 0 0 -5.6296 8.2079 0.8455 H 0 0 0 0 0 0 -4.4848 7.4433 2.9194 H 0 0 0 0 0 0 -2.9305 5.5079 2.8416 H 0 0 0 0 0 0 1.1157 5.2292 -0.1072 N 0 3 0 0 0 0 1.9511 5.7554 0.1160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 48 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03857700 > -25.1699 > 0.000118826 > 1 > ZINC03857700-4520 $$$$ ZINC03857727 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1071 18.6743 1.8229 C 0 0 0 0 0 0 -0.7259 17.2764 1.6586 C 0 0 0 0 0 0 0.2516 16.1019 1.8924 C 0 0 1 0 0 0 -0.4833 14.7533 1.6503 C 0 0 0 0 0 0 0.4485 13.6586 1.2178 C 0 0 0 0 0 0 1.7435 13.9408 0.8598 C 0 0 0 0 0 0 2.6823 12.5570 0.3826 S 0 0 0 0 0 0 1.3054 11.5022 0.6466 C 0 0 0 0 0 0 0.1645 12.2385 1.0917 C 0 0 0 0 0 0 -0.9822 11.4373 1.3115 C 0 0 0 0 0 0 -0.9384 10.1125 1.1091 N 0 0 0 0 0 0 0.2029 9.5701 0.6959 C 0 0 0 0 0 0 1.3658 10.1579 0.4375 N 0 0 0 0 0 0 0.1291 7.8059 0.4811 S 0 0 0 0 0 0 1.6773 7.4698 -0.4295 C 0 0 0 0 0 0 1.8570 6.0192 -0.8720 C 0 0 0 0 0 0 2.8528 5.7289 -1.5304 O 0 0 0 0 0 0 0.8905 5.1625 -0.4975 N 0 0 0 0 0 0 0.7531 3.7741 -0.7337 C 0 0 0 0 0 0 -0.4144 3.1894 -0.1991 C 0 0 0 0 0 0 -0.6462 1.8141 -0.3773 C 0 0 0 0 0 0 0.2975 1.0567 -1.0867 C 0 0 0 0 0 0 1.4329 1.7125 -1.5864 C 0 0 0 0 0 0 1.6504 3.0287 -1.4131 N 0 0 0 0 0 0 -2.1565 11.9267 1.7198 N 0 0 0 0 0 0 2.3426 15.3097 0.8937 C 0 0 0 0 0 0 1.2765 16.2639 0.9027 O 0 0 0 0 0 0 0.8428 16.1544 3.3183 C 0 0 0 0 0 0 0.7587 18.8020 1.1724 H 0 0 0 0 0 0 -0.8296 19.4479 1.5629 H 0 0 0 0 0 0 0.2117 18.8595 2.8481 H 0 0 0 0 0 0 -1.1324 17.2055 0.6487 H 0 0 0 0 0 0 -1.5787 17.1846 2.3324 H 0 0 0 0 0 0 -1.2298 14.8854 0.8662 H 0 0 0 0 0 0 -1.0383 14.4663 2.5443 H 0 0 0 0 0 0 2.5291 7.7444 0.1935 H 0 0 0 0 0 0 1.7131 8.1014 -1.3177 H 0 0 0 0 0 0 0.1520 5.5968 0.0334 H 0 0 0 0 0 0 -1.1361 3.7798 0.3458 H 0 0 0 0 0 0 -1.5344 1.3490 0.0245 H 0 0 0 0 0 0 0.1594 -0.0022 -1.2470 H 0 0 0 0 0 0 2.1850 1.1682 -2.1382 H 0 0 0 0 0 0 -2.3236 12.9197 1.7079 H 0 0 0 0 0 0 -2.9617 11.3196 1.7194 H 0 0 0 0 0 0 2.9841 15.4313 1.7666 H 0 0 0 0 0 0 2.9620 15.4794 0.0128 H 0 0 0 0 0 0 1.4304 15.2651 3.5461 H 0 0 0 0 0 0 1.4954 17.0168 3.4517 H 0 0 0 0 0 0 0.0543 16.2148 4.0686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03857727 > 3_S_27_4_2_28 > -98.9047 > 0.000108493 > 1 > 3_S_27_4_2_28 > 3_S_27_4_2_28 > ZINC03857727-4521 $$$$ ZINC03857728 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1331 18.8140 0.4385 C 0 0 0 0 0 0 -0.4610 17.4323 0.7583 C 0 0 0 0 0 0 0.2603 16.2433 0.0832 C 0 0 2 0 0 0 -0.4054 14.9090 0.5238 C 0 0 0 0 0 0 0.5457 13.7483 0.4802 C 0 0 0 0 0 0 1.8916 13.9511 0.3008 C 0 0 0 0 0 0 2.8476 12.4987 0.2790 S 0 0 0 0 0 0 1.4124 11.5219 0.5326 C 0 0 0 0 0 0 0.2410 12.3347 0.6287 C 0 0 0 0 0 0 -0.9491 11.5984 0.8453 C 0 0 0 0 0 0 -0.9176 10.2609 0.9353 N 0 0 0 0 0 0 0.2538 9.6440 0.8147 C 0 0 0 0 0 0 1.4607 10.1638 0.6211 N 0 0 0 0 0 0 0.1615 7.8754 0.9685 S 0 0 0 0 0 0 1.7351 7.3566 0.1988 C 0 0 0 0 0 0 1.8886 5.8491 0.0097 C 0 0 0 0 0 0 2.8957 5.4315 -0.5568 O 0 0 0 0 0 0 0.8877 5.0881 0.4866 N 0 0 0 0 0 0 0.7205 3.6830 0.4803 C 0 0 0 0 0 0 -0.4826 3.2215 1.0552 C 0 0 0 0 0 0 -0.7458 1.8410 1.1001 C 0 0 0 0 0 0 0.2030 0.9552 0.5686 C 0 0 0 0 0 0 1.3748 1.4933 0.0151 C 0 0 0 0 0 0 1.6222 2.8150 -0.0254 N 0 0 0 0 0 0 -2.1526 12.1638 0.9758 N 0 0 0 0 0 0 2.5177 15.2943 0.1063 C 0 0 0 0 0 0 1.6036 16.2865 0.5829 O 0 0 0 0 0 0 0.2344 16.3860 -1.4544 C 0 0 0 0 0 0 1.1932 18.8561 0.6905 H 0 0 0 0 0 0 0.0273 19.0675 -0.6158 H 0 0 0 0 0 0 -0.3715 19.5918 1.0116 H 0 0 0 0 0 0 -1.5160 17.4273 0.4817 H 0 0 0 0 0 0 -0.4338 17.2972 1.8405 H 0 0 0 0 0 0 -1.2894 14.7155 -0.0851 H 0 0 0 0 0 0 -0.7656 15.0072 1.5485 H 0 0 0 0 0 0 2.5683 7.7130 0.8052 H 0 0 0 0 0 0 1.8255 7.8305 -0.7791 H 0 0 0 0 0 0 0.1441 5.6209 0.9098 H 0 0 0 0 0 0 -1.2080 3.9104 1.4620 H 0 0 0 0 0 0 -1.6615 1.4692 1.5358 H 0 0 0 0 0 0 0.0415 -0.1124 0.5822 H 0 0 0 0 0 0 2.1320 0.8479 -0.4050 H 0 0 0 0 0 0 -2.2323 13.1579 1.1150 H 0 0 0 0 0 0 -2.9279 11.5900 1.2698 H 0 0 0 0 0 0 2.7633 15.4600 -0.9428 H 0 0 0 0 0 0 3.4475 15.3696 0.6703 H 0 0 0 0 0 0 -0.7823 16.5360 -1.8180 H 0 0 0 0 0 0 0.8357 17.2304 -1.7903 H 0 0 0 0 0 0 0.6206 15.4955 -1.9504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03857728 > 3_R_27_4_2_28 > -98.9225 > 0.00011511 > 1 > 3_R_27_4_2_28 > 3_R_27_4_2_28 > ZINC03857728-4522 $$$$ ZINC03857768 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.9423 6.8772 -0.5752 C 0 0 0 0 0 0 -3.9405 5.3454 -0.5371 C 0 0 0 0 0 0 -2.5383 4.7836 -0.4074 C 0 0 0 0 0 0 -1.9802 4.5592 0.8677 C 0 0 0 0 0 0 -0.6773 4.0398 0.9884 C 0 0 0 0 0 0 0.0746 3.7321 -0.1654 C 0 0 0 0 0 0 -0.4766 3.9796 -1.4407 C 0 0 0 0 0 0 -1.7795 4.4990 -1.5610 C 0 0 0 0 0 0 1.3511 3.1736 -0.0461 N 0 0 0 0 0 0 1.4659 1.8812 -0.0046 C 0 0 0 0 0 0 0.3477 1.0641 -0.0768 N 0 0 0 0 0 0 -0.5642 1.4928 -0.1627 H 0 0 0 0 0 0 0.4486 -0.3102 -0.0344 C 0 0 0 0 0 0 1.5923 -0.9146 0.0751 N 0 0 0 0 0 0 2.7100 -0.0679 0.1464 C 0 0 0 0 0 0 2.7107 1.2326 0.1143 N 0 0 0 0 0 0 3.9232 -0.6781 0.2618 N 0 0 0 0 0 0 -0.8634 -1.0637 -0.1241 C 0 0 0 0 0 0 -2.3556 -0.0206 -0.2732 S 0 0 0 0 0 0 -3.5900 -1.2747 -0.3441 C 0 0 0 0 0 0 -3.3330 -2.5866 -0.2904 N 0 0 0 0 0 0 -4.5213 -3.3037 -0.3708 C 0 0 0 0 0 0 -4.6604 -4.7078 -0.3475 C 0 0 0 0 0 0 -5.9263 -5.3200 -0.4370 C 0 0 0 0 0 0 -7.0849 -4.5283 -0.5523 C 0 0 0 0 0 0 -6.9787 -3.1248 -0.5783 C 0 0 0 0 0 0 -5.7091 -2.5242 -0.4883 C 0 0 0 0 0 0 -5.2899 -0.8147 -0.4960 S 0 0 0 0 0 0 -3.3632 7.2496 -1.4207 H 0 0 0 0 0 0 -4.9569 7.2646 -0.6686 H 0 0 0 0 0 0 -3.5082 7.2931 0.3346 H 0 0 0 0 0 0 -4.4049 4.9499 -1.4414 H 0 0 0 0 0 0 -4.5486 4.9929 0.2971 H 0 0 0 0 0 0 -2.5472 4.7892 1.7582 H 0 0 0 0 0 0 -0.2572 3.8730 1.9705 H 0 0 0 0 0 0 0.0982 3.7665 -2.3311 H 0 0 0 0 0 0 -2.1918 4.6827 -2.5427 H 0 0 0 0 0 0 4.0236 -1.6779 0.2948 H 0 0 0 0 0 0 4.7813 -0.1565 0.3197 H 0 0 0 0 0 0 -0.8165 -1.7358 -0.9819 H 0 0 0 0 0 0 -0.9606 -1.6926 0.7618 H 0 0 0 0 0 0 -3.7718 -5.3137 -0.2591 H 0 0 0 0 0 0 -6.0076 -6.3980 -0.4170 H 0 0 0 0 0 0 -8.0562 -5.0009 -0.6208 H 0 0 0 0 0 0 -7.8616 -2.5083 -0.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03857768 > -93.3227 > 0.000127789 > 1 > ZINC03857768-4523 $$$$ ZINC03857792 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8573 -0.7742 1.8859 C 0 0 0 0 0 0 1.5356 -0.1142 0.5567 C 0 0 0 0 0 0 2.4032 -0.1413 -0.5558 C 0 0 0 0 0 0 1.9155 0.5020 -1.7052 C 0 0 0 0 0 0 0.7369 1.1460 -1.7331 N 0 0 0 0 0 0 0.0166 1.1449 -0.6184 C 0 0 0 0 0 0 0.3542 0.5314 0.5111 N 0 0 0 0 0 0 -1.2257 1.7743 -0.6609 N 0 0 0 0 0 0 -1.2725 3.0062 -0.2777 C 0 0 0 0 0 0 -2.4442 3.7557 -0.2627 N 0 0 0 0 0 0 -3.3258 3.3629 -0.5518 H 0 0 0 0 0 0 -2.4072 5.0339 0.1522 C 0 0 0 0 0 0 -3.4876 5.9316 0.2342 C 0 0 0 0 0 0 -3.2363 7.2424 0.7006 C 0 0 0 0 0 0 -1.9293 7.6396 1.0754 C 0 0 0 0 0 0 -0.8515 6.7303 0.9894 C 0 0 0 0 0 0 -1.1242 5.4342 0.5234 C 0 0 0 0 0 0 0.0252 4.1420 0.3289 S 0 0 0 0 0 0 3.7234 -0.8577 -0.5601 C 0 0 0 0 0 0 3.8263 -1.9602 -0.0280 O 0 0 0 0 0 0 4.7416 -0.1792 -1.1187 N 0 0 0 0 0 0 6.0963 -0.5556 -1.3207 C 0 0 0 0 0 0 6.6123 -1.8513 -1.0763 C 0 0 0 0 0 0 7.9708 -2.1284 -1.3144 C 0 0 0 0 0 0 8.8201 -1.1190 -1.8007 C 0 0 0 0 0 0 8.3113 0.1688 -2.0531 C 0 0 0 0 0 0 6.9444 0.4605 -1.8175 C 0 0 0 0 0 0 6.3703 1.6963 -2.0474 O 0 0 0 0 0 0 7.1996 2.7421 -2.5328 C 0 0 0 0 0 0 1.8235 -1.8588 1.7839 H 0 0 0 0 0 0 2.8520 -0.4892 2.2278 H 0 0 0 0 0 0 1.1409 -0.4844 2.6550 H 0 0 0 0 0 0 2.4845 0.5145 -2.6235 H 0 0 0 0 0 0 -4.4869 5.6355 -0.0497 H 0 0 0 0 0 0 -4.0507 7.9493 0.7722 H 0 0 0 0 0 0 -1.7543 8.6452 1.4303 H 0 0 0 0 0 0 0.1504 7.0180 1.2719 H 0 0 0 0 0 0 4.5592 0.7657 -1.4218 H 0 0 0 0 0 0 5.9881 -2.6517 -0.7101 H 0 0 0 0 0 0 8.3581 -3.1189 -1.1238 H 0 0 0 0 0 0 9.8631 -1.3338 -1.9832 H 0 0 0 0 0 0 8.9930 0.9153 -2.4296 H 0 0 0 0 0 0 6.6037 3.6467 -2.6544 H 0 0 0 0 0 0 8.0048 2.9703 -1.8331 H 0 0 0 0 0 0 7.6245 2.4949 -3.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03857792 > -49.2762 > 8.77387e-05 > 1 > ZINC03857792-4524 $$$$ ZINC03857872 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3195 -3.1991 -1.9043 C 0 0 0 0 0 0 -3.8050 -3.4351 -3.2050 C 0 0 0 0 0 0 -2.9866 -3.1716 -4.3206 C 0 0 0 0 0 0 -1.6856 -2.6705 -4.1331 C 0 0 0 0 0 0 -1.1993 -2.4358 -2.8329 C 0 0 0 0 0 0 -2.0095 -2.7035 -1.7093 C 0 0 0 0 0 0 -1.4648 -2.4248 -0.3097 C 0 0 1 0 0 0 -0.3738 -2.3959 -0.3195 H 0 0 0 0 0 0 -1.9775 -1.1371 0.2764 C 0 0 0 0 0 0 -3.0726 0.4147 1.8996 H 0 0 0 0 0 0 -2.6301 -1.3524 1.4281 C 0 0 0 0 0 0 -3.1780 -0.4505 2.2650 O 0 0 0 0 0 0 -2.6217 -2.7737 1.7049 C 0 0 0 0 0 0 -3.1486 -3.3504 2.6541 O 0 0 0 0 0 0 -1.9271 -3.3664 0.7122 N 0 0 0 0 0 0 -1.5836 -4.7885 0.6515 C 0 0 0 0 0 0 -0.0691 -5.0036 0.7920 C 0 0 2 0 0 0 0.4574 -4.5680 -0.0585 H 0 0 0 0 0 0 0.3420 -6.4704 0.9194 C 0 0 0 0 0 0 1.6036 -6.3691 1.7477 C 0 0 0 0 0 0 1.2394 -5.2517 2.7178 C 0 0 0 0 0 0 0.4173 -4.3625 1.9689 O 0 0 0 0 0 0 -1.6515 0.1588 -0.3605 C 0 0 0 0 0 0 -0.5508 0.3358 -0.8814 O 0 0 0 0 0 0 -2.6630 1.2574 -0.3211 C 0 0 0 0 0 0 -4.0545 0.9949 -0.2923 C 0 0 0 0 0 0 -4.9808 2.0560 -0.2503 C 0 0 0 0 0 0 -4.5291 3.3888 -0.2440 C 0 0 0 0 0 0 -3.1491 3.6605 -0.2826 C 0 0 0 0 0 0 -2.2214 2.6006 -0.3237 C 0 0 0 0 0 0 -5.6645 4.6851 -0.1927 Cl 0 0 0 0 0 0 -3.4449 -3.3953 -5.5844 O 0 0 0 0 0 0 -3.9627 -3.4039 -1.0606 H 0 0 0 0 0 0 -4.8068 -3.8174 -3.3344 H 0 0 0 0 0 0 -1.0599 -2.4626 -4.9892 H 0 0 0 0 0 0 -0.2010 -2.0410 -2.7050 H 0 0 0 0 0 0 -2.1060 -5.3331 1.4399 H 0 0 0 0 0 0 -1.9347 -5.2081 -0.2911 H 0 0 0 0 0 0 -0.4117 -7.0386 1.4666 H 0 0 0 0 0 0 0.4984 -6.9533 -0.0457 H 0 0 0 0 0 0 2.4440 -6.0647 1.1223 H 0 0 0 0 0 0 1.8670 -7.3002 2.2501 H 0 0 0 0 0 0 2.1146 -4.7438 3.1239 H 0 0 0 0 0 0 0.6572 -5.6453 3.5523 H 0 0 0 0 0 0 -4.4287 -0.0193 -0.3155 H 0 0 0 0 0 0 -6.0414 1.8504 -0.2291 H 0 0 0 0 0 0 -2.8031 4.6841 -0.2842 H 0 0 0 0 0 0 -1.1634 2.8243 -0.3591 H 0 0 0 0 0 0 -4.3278 -3.7286 -5.6191 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 11 2 0 0 0 9 23 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03857872 > 7_S_15_9_6_8 > 17_S_22_16_19_18 > 39.1302 > 7.71215e-05 > 1 > 7_S_15_9_6_8 > 17_S_22_16_19_18 > 7_S_15_9_6_8 > 17_S_22_16_19_18 > ZINC03857872-4525 $$$$ ZINC03857872 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.0348 -3.9307 -1.4553 C 0 0 0 0 0 0 -4.4860 -4.3237 -2.7301 C 0 0 0 0 0 0 -3.9037 -3.7680 -3.8857 C 0 0 0 0 0 0 -2.8710 -2.8209 -3.7643 C 0 0 0 0 0 0 -2.4191 -2.4276 -2.4906 C 0 0 0 0 0 0 -2.9963 -2.9795 -1.3268 C 0 0 0 0 0 0 -2.4956 -2.5247 0.0423 C 0 0 1 0 0 0 -1.5089 -2.0760 -0.0862 H 0 0 0 0 0 0 -3.4531 -1.4938 0.6831 C 0 0 1 0 0 0 -4.2444 -1.1771 0.0067 H 0 0 0 0 0 0 -4.0836 -2.2909 1.8101 C 0 0 0 0 0 0 -5.1366 -1.9919 2.3787 O 0 0 0 0 0 0 -3.2663 -3.5586 2.0222 C 0 0 0 0 0 0 -3.4295 -4.3824 2.9232 O 0 0 0 0 0 0 -2.3792 -3.6192 1.0171 N 0 0 0 0 0 0 -1.4313 -4.7267 0.8390 C 0 0 0 0 0 0 -0.0720 -4.2829 0.2712 C 0 0 2 0 0 0 -0.1856 -3.9148 -0.7494 H 0 0 0 0 0 0 0.9830 -5.3960 0.2887 C 0 0 0 0 0 0 1.8743 -5.0170 1.4539 C 0 0 0 0 0 0 1.8033 -3.4985 1.4144 C 0 0 0 0 0 0 0.4426 -3.2421 1.1005 O 0 0 0 0 0 0 -2.6871 -0.2814 1.2478 C 0 0 0 0 0 0 -2.2127 -0.3124 2.3851 O 0 0 0 0 0 0 -2.4784 0.8888 0.3381 C 0 0 0 0 0 0 -2.9005 0.8931 -1.0156 C 0 0 0 0 0 0 -2.6696 2.0169 -1.8342 C 0 0 0 0 0 0 -2.0155 3.1491 -1.3158 C 0 0 0 0 0 0 -1.5902 3.1572 0.0246 C 0 0 0 0 0 0 -1.8193 2.0344 0.8444 C 0 0 0 0 0 0 -1.7340 4.5207 -2.3219 Cl 0 0 0 0 0 0 -4.3317 -4.1384 -5.1251 O 0 0 0 0 0 0 -4.4980 -4.3694 -0.5834 H 0 0 0 0 0 0 -5.2802 -5.0517 -2.8087 H 0 0 0 0 0 0 -2.4243 -2.3965 -4.6522 H 0 0 0 0 0 0 -1.6229 -1.7002 -2.4181 H 0 0 0 0 0 0 -1.2634 -5.2203 1.7986 H 0 0 0 0 0 0 -1.8834 -5.4735 0.1856 H 0 0 0 0 0 0 0.5599 -6.3964 0.3876 H 0 0 0 0 0 0 1.5592 -5.3706 -0.6374 H 0 0 0 0 0 0 2.8911 -5.4000 1.3623 H 0 0 0 0 0 0 1.4507 -5.3847 2.3896 H 0 0 0 0 0 0 2.4402 -3.0998 0.6231 H 0 0 0 0 0 0 2.0932 -3.0347 2.3577 H 0 0 0 0 0 0 -3.4020 0.0483 -1.4615 H 0 0 0 0 0 0 -2.9944 2.0132 -2.8648 H 0 0 0 0 0 0 -1.0869 4.0258 0.4238 H 0 0 0 0 0 0 -1.4829 2.0599 1.8723 H 0 0 0 0 0 0 -5.0269 -4.7780 -5.1175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03857872 > 7_R_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > 26.5507 > 7.59107e-05 > 1 > 7_R_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > 7_R_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > ZINC03857872-4526 $$$$ ZINC03857956 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.2653 -0.4566 3.6421 C 0 0 0 0 0 0 -9.1808 0.3109 2.9035 C 0 0 0 0 0 0 -7.8344 0.1016 3.2830 C 0 0 0 0 0 0 -6.7899 0.7850 2.6313 C 0 0 0 0 0 0 -7.1008 1.6780 1.5879 C 0 0 0 0 0 0 -8.4322 1.9048 1.1919 C 0 0 0 0 0 0 -9.4746 1.2189 1.8473 C 0 0 0 0 0 0 -11.1575 1.5776 1.3025 S 0 0 0 0 0 0 -11.1051 2.3852 0.0755 O 0 0 0 0 0 0 -11.9581 0.3474 1.3572 O 0 0 0 0 0 0 -11.7439 2.6016 2.5464 N 0 0 2 0 0 0 -11.1974 3.9528 2.6711 C 0 0 0 0 0 0 -6.0135 2.4075 0.9154 C 0 0 0 0 0 0 -4.8584 1.7547 0.2451 C 0 0 0 0 0 0 -4.8607 0.3637 -0.0140 C 0 0 0 0 0 0 -3.8177 -0.2287 -0.7486 C 0 0 0 0 0 0 -2.7811 0.5707 -1.2591 C 0 0 0 0 0 0 -2.7742 1.9563 -1.0130 C 0 0 0 0 0 0 -3.7832 2.5603 -0.2221 C 0 0 0 0 0 0 -3.8480 4.0447 0.0842 C 0 0 0 0 0 0 -2.8686 4.8966 0.0893 N 0 0 0 0 0 0 -1.5281 4.5191 0.0146 C 0 0 0 0 0 0 -0.7368 5.0057 -1.0466 C 0 0 0 0 0 0 0.6255 4.6591 -1.1347 C 0 0 0 0 0 0 1.2084 3.8367 -0.1522 C 0 0 0 0 0 0 0.4310 3.3673 0.9231 C 0 0 0 0 0 0 -0.9311 3.7139 1.0122 C 0 0 0 0 0 0 2.8754 3.4091 -0.2626 Cl 0 0 0 0 0 0 -5.1376 4.4717 0.3856 N 0 0 0 0 0 0 -5.2630 5.4721 0.4447 H 0 0 0 0 0 0 -6.1117 3.7002 0.9087 N 0 0 0 0 0 0 -10.6821 -1.2340 3.0005 H 0 0 0 0 0 0 -9.8724 -0.9417 4.5361 H 0 0 0 0 0 0 -11.0749 0.2008 3.9566 H 0 0 0 0 0 0 -7.5935 -0.5859 4.0815 H 0 0 0 0 0 0 -5.7642 0.6260 2.9351 H 0 0 0 0 0 0 -8.6580 2.6000 0.3954 H 0 0 0 0 0 0 -11.8426 2.0956 3.4232 H 0 0 0 0 0 0 -11.3038 4.4887 1.7264 H 0 0 0 0 0 0 -11.7323 4.5063 3.4429 H 0 0 0 0 0 0 -10.1393 3.9165 2.9319 H 0 0 0 0 0 0 -5.6760 -0.2603 0.3212 H 0 0 0 0 0 0 -3.8298 -1.2908 -0.9478 H 0 0 0 0 0 0 -1.9948 0.1251 -1.8517 H 0 0 0 0 0 0 -1.9824 2.5426 -1.4504 H 0 0 0 0 0 0 -1.1768 5.6429 -1.8001 H 0 0 0 0 0 0 1.2253 5.0269 -1.9538 H 0 0 0 0 0 0 0.8815 2.7446 1.6814 H 0 0 0 0 0 0 -1.5179 3.3563 1.8458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC03857956 > 30.1109 > 5.40294e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC03857956-4527 $$$$ ZINC03857966 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.2377 4.3709 -1.3471 C 0 0 0 0 0 0 4.3549 5.3755 -1.4780 C 0 0 0 0 0 0 3.6765 6.0381 -0.2560 C 0 0 1 0 0 0 4.4226 6.0379 0.5414 H 0 0 0 0 0 0 3.2698 7.5277 -0.4851 C 0 0 2 0 0 0 2.3912 7.7790 0.1119 H 0 0 0 0 0 0 2.8939 7.7411 -1.8700 N 0 0 0 0 0 0 3.2624 7.0239 -2.9243 C 0 0 0 0 0 0 2.8210 7.4919 -4.0776 N 0 0 0 0 0 0 2.1251 8.5793 -3.6217 C 0 0 0 0 0 0 2.1390 8.7783 -2.3028 N 0 0 0 0 0 0 1.4482 9.5410 -4.5362 C 0 0 0 0 0 0 2.4022 10.6479 -5.0040 C 0 0 0 0 0 0 1.7221 11.6549 -5.9373 C 0 0 0 0 0 0 2.6684 12.6223 -6.3363 O 0 0 0 0 0 0 4.0370 5.8916 -2.7309 N 0 0 0 0 0 0 4.3801 8.4809 -0.0555 C 0 0 0 0 0 0 5.5923 8.5733 -0.7705 C 0 0 0 0 0 0 6.5819 9.4611 -0.3155 C 0 0 0 0 0 0 6.4372 10.2247 0.7831 N 0 0 0 0 0 0 5.2833 10.1327 1.4703 C 0 0 0 0 0 0 4.2328 9.2775 1.0965 C 0 0 0 0 0 0 2.5016 5.2622 0.3676 C 0 0 0 0 0 0 2.0888 5.5955 1.4761 O 0 0 0 0 0 0 1.9991 4.2446 -0.3551 N 0 0 0 0 0 0 0.9254 3.3611 -0.0616 C 0 0 0 0 0 0 -0.0565 3.6138 0.9279 C 0 0 0 0 0 0 -1.1000 2.6929 1.1450 C 0 0 0 0 0 0 -1.1784 1.5182 0.3753 C 0 0 0 0 0 0 -0.2131 1.2651 -0.6163 C 0 0 0 0 0 0 0.8314 2.1842 -0.8357 C 0 0 0 0 0 0 -2.4573 0.3927 0.6417 Cl 0 0 0 0 0 0 5.5000 3.9808 -0.3725 H 0 0 0 0 0 0 5.7257 3.9219 -2.2010 H 0 0 0 0 0 0 1.0558 8.9941 -5.3939 H 0 0 0 0 0 0 0.5903 9.9755 -4.0217 H 0 0 0 0 0 0 2.8038 11.1693 -4.1335 H 0 0 0 0 0 0 3.2556 10.1955 -5.5114 H 0 0 0 0 0 0 1.3223 11.1547 -6.8208 H 0 0 0 0 0 0 0.8902 12.1480 -5.4318 H 0 0 0 0 0 0 2.2479 13.2602 -6.8947 H 0 0 0 0 0 0 4.3942 5.4672 -3.5751 H 0 0 0 0 0 0 5.7702 7.9819 -1.6561 H 0 0 0 0 0 0 7.5182 9.5553 -0.8455 H 0 0 0 0 0 0 5.1960 10.7561 2.3479 H 0 0 0 0 0 0 3.3310 9.2419 1.6905 H 0 0 0 0 0 0 2.4958 4.0665 -1.2154 H 0 0 0 0 0 0 -0.0379 4.5092 1.5305 H 0 0 0 0 0 0 -1.8437 2.8902 1.9030 H 0 0 0 0 0 0 -0.2766 0.3640 -1.2084 H 0 0 0 0 0 0 1.5620 1.9704 -1.6020 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03857966 > 3_R_23_2_5_4 > 5_S_7_17_3_6 > -33.9539 > 9.83067e-05 > 1 > 3_R_23_2_5_4 > 5_S_7_17_3_6 > 3_R_23_2_5_4 > 5_S_7_17_3_6 > ZINC03857966-4528 $$$$ ZINC03857967 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.4282 0.1876 -2.3701 C 0 0 0 0 0 0 5.5064 0.0352 -1.1667 C 0 0 0 0 0 0 4.2887 -0.5798 -1.1639 C 0 0 0 0 0 0 3.4702 -0.7193 0.1255 C 0 0 1 0 0 0 3.2891 -1.7820 0.2941 H 0 0 0 0 0 0 4.2314 -0.2311 1.2670 N 0 0 0 0 0 0 5.4148 0.3744 1.2402 C 0 0 0 0 0 0 5.8733 0.7197 2.4298 N 0 0 0 0 0 0 4.8454 0.2514 3.2044 C 0 0 0 0 0 0 3.8424 -0.3471 2.5589 N 0 0 0 0 0 0 4.8633 0.3261 4.6922 C 0 0 0 0 0 0 5.5528 -0.8946 5.3156 C 0 0 0 0 0 0 5.5748 -0.8393 6.8465 C 0 0 0 0 0 0 6.2303 -1.9881 7.3379 O 0 0 0 0 0 0 6.0346 0.5551 0.0127 N 0 0 0 0 0 0 2.1367 0.0103 0.0108 C 0 0 0 0 0 0 0.9233 -0.7025 -0.0157 C 0 0 0 0 0 0 -0.2791 0.0108 -0.1560 C 0 0 0 0 0 0 -0.3290 1.3515 -0.2733 N 0 0 0 0 0 0 0.8301 2.0340 -0.2474 C 0 0 0 0 0 0 2.0847 1.4136 -0.1208 C 0 0 0 0 0 0 3.7099 -1.1787 -2.3618 C 0 0 0 0 0 0 3.3725 -2.3580 -2.4373 O 0 0 0 0 0 0 3.5227 -0.2738 -3.3399 N 0 0 0 0 0 0 2.9840 -0.4570 -4.6410 C 0 0 0 0 0 0 2.9657 -1.7052 -5.3101 C 0 0 0 0 0 0 2.4332 -1.8060 -6.6102 C 0 0 0 0 0 0 1.9228 -0.6649 -7.2556 C 0 0 0 0 0 0 1.9482 0.5804 -6.6012 C 0 0 0 0 0 0 2.4806 0.6845 -5.3014 C 0 0 0 0 0 0 1.2730 -0.7900 -8.8478 Cl 0 0 0 0 0 0 6.0149 0.8894 -3.0949 H 0 0 0 0 0 0 7.4143 0.5557 -2.0836 H 0 0 0 0 0 0 6.5738 -0.7728 -2.8675 H 0 0 0 0 0 0 5.3744 1.2415 4.9918 H 0 0 0 0 0 0 3.8379 0.4063 5.0550 H 0 0 0 0 0 0 5.0419 -1.8020 4.9896 H 0 0 0 0 0 0 6.5735 -0.9635 4.9361 H 0 0 0 0 0 0 6.0989 0.0526 7.1935 H 0 0 0 0 0 0 4.5599 -0.8025 7.2458 H 0 0 0 0 0 0 6.2362 -1.9642 8.2839 H 0 0 0 0 0 0 6.9505 0.9791 0.0363 H 0 0 0 0 0 0 0.9056 -1.7800 0.0656 H 0 0 0 0 0 0 -1.2251 -0.5096 -0.1807 H 0 0 0 0 0 0 0.7572 3.1075 -0.3405 H 0 0 0 0 0 0 2.9844 2.0110 -0.1070 H 0 0 0 0 0 0 3.7503 0.6736 -3.0842 H 0 0 0 0 0 0 3.3598 -2.5986 -4.8487 H 0 0 0 0 0 0 2.4179 -2.7612 -7.1140 H 0 0 0 0 0 0 1.5570 1.4554 -7.0990 H 0 0 0 0 0 0 2.4874 1.6493 -4.8156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03857967 > 4_S_6_3_16_5 > -28.6175 > 5.83093e-05 > 1 > 4_S_6_3_16_5 > 4_S_6_3_16_5 > ZINC03857967-4529 $$$$ ZINC03857976 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.4449 -0.8238 -2.1971 C 0 0 0 0 0 0 -6.0623 -0.3173 -1.8420 C 0 0 0 0 0 0 -5.3009 -0.9670 -0.8506 C 0 0 0 0 0 0 -4.0140 -0.4967 -0.5254 C 0 0 0 0 0 0 -3.4680 0.6206 -1.1931 C 0 0 0 0 0 0 -4.2416 1.2761 -2.1811 C 0 0 0 0 0 0 -5.5284 0.8052 -2.5052 C 0 0 0 0 0 0 -2.1723 1.0509 -0.7969 N 0 0 0 0 0 0 -1.3045 1.8340 -1.4592 C 0 0 0 0 0 0 -1.4553 2.2342 -2.6093 O 0 0 0 0 0 0 -0.1060 2.0565 -0.6735 C 0 0 0 0 0 0 0.4081 3.2777 -0.3967 C 0 0 0 0 0 0 -0.1809 4.5981 -0.6861 C 0 0 0 0 0 0 -1.3246 4.8091 -1.0900 O 0 0 0 0 0 0 0.6614 5.6066 -0.3822 N 0 0 0 0 0 0 1.7673 5.2311 0.2590 C 0 0 0 0 0 0 2.5995 6.0037 0.7329 O 0 0 0 0 0 0 1.9386 3.5178 0.4387 S 0 0 0 0 0 0 0.2922 7.0188 -0.5625 C 0 0 0 0 0 0 0.6850 7.4975 -1.9630 C 0 0 0 0 0 0 1.6095 6.9443 -2.5576 O 0 0 0 0 0 0 -0.0415 8.5139 -2.4563 N 0 0 0 0 0 0 0.0829 9.1834 -3.7040 C 0 0 0 0 0 0 1.2745 9.2002 -4.4680 C 0 0 0 0 0 0 1.3280 9.9077 -5.6841 C 0 0 0 0 0 0 0.1989 10.6092 -6.1461 C 0 0 0 0 0 0 -0.9893 10.6065 -5.3890 C 0 0 0 0 0 0 -1.0409 9.8999 -4.1697 C 0 0 0 0 0 0 -2.2059 11.3637 -5.8808 C 0 0 0 0 0 0 -7.9139 -1.3125 -1.3427 H 0 0 0 0 0 0 -8.0907 -0.0030 -2.5105 H 0 0 0 0 0 0 -7.3830 -1.5432 -3.0139 H 0 0 0 0 0 0 -5.7000 -1.8290 -0.3360 H 0 0 0 0 0 0 -3.4490 -1.0110 0.2378 H 0 0 0 0 0 0 -3.8711 2.1486 -2.6993 H 0 0 0 0 0 0 -6.1019 1.3149 -3.2659 H 0 0 0 0 0 0 -1.8624 0.7156 0.0992 H 0 0 0 0 0 0 0.4591 1.1880 -0.3714 H 0 0 0 0 0 0 -0.7777 7.1628 -0.4029 H 0 0 0 0 0 0 0.7902 7.6578 0.1684 H 0 0 0 0 0 0 -0.8234 8.7972 -1.8896 H 0 0 0 0 0 0 2.1628 8.6831 -4.1370 H 0 0 0 0 0 0 2.2407 9.9116 -6.2616 H 0 0 0 0 0 0 0.2518 11.1485 -7.0811 H 0 0 0 0 0 0 -1.9562 9.9045 -3.5960 H 0 0 0 0 0 0 -2.2237 12.3663 -5.4531 H 0 0 0 0 0 0 -2.1969 11.4539 -6.9675 H 0 0 0 0 0 0 -3.1245 10.8503 -5.5953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03857976 > -40.4598 > 0.000149416 > 1 > ZINC03857976-4530 $$$$ ZINC03857991 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.6875 9.2933 -6.6713 C 0 0 0 0 0 0 -7.6037 10.6963 -6.5893 C 0 0 0 0 0 0 -7.3261 11.3138 -5.3549 C 0 0 0 0 0 0 -7.1324 10.5263 -4.2026 C 0 0 0 0 0 0 -7.2149 9.1198 -4.2776 C 0 0 0 0 0 0 -7.4943 8.5036 -5.5210 C 0 0 0 0 0 0 -7.0023 8.4318 -3.0562 N 0 0 0 0 0 0 -7.0070 7.1194 -2.7790 C 0 0 0 0 0 0 -7.2172 6.2313 -3.6028 O 0 0 0 0 0 0 -6.7290 6.7553 -1.3171 C 0 0 0 0 0 0 -6.3128 5.2856 -1.1249 C 0 0 0 0 0 0 -5.9903 4.9477 0.3442 C 0 0 0 0 0 0 -5.5837 3.5337 0.5056 N 0 0 0 0 0 0 -4.2827 3.1790 0.3825 C 0 0 0 0 0 0 -3.3989 3.9942 0.1214 O 0 0 0 0 0 0 -4.0869 1.7437 0.5780 C 0 0 0 0 0 0 -2.9344 1.0378 0.5326 C 0 0 0 0 0 0 -1.5412 1.4990 0.4037 C 0 0 0 0 0 0 -1.0292 2.5834 1.1673 C 0 0 0 0 0 0 0.3148 3.0004 1.0335 C 0 0 0 0 0 0 1.1283 2.3042 0.1275 C 0 0 0 0 0 0 0.6434 1.2463 -0.6113 C 0 0 0 0 0 0 -0.6875 0.8151 -0.4956 C 0 0 0 0 0 0 1.6306 0.7526 -1.4011 O 0 0 0 0 0 0 2.7611 1.5452 -1.1418 C 0 0 0 0 0 0 2.4351 2.5097 -0.1742 O 0 0 0 0 0 0 -5.6588 1.0208 0.8325 S 0 0 0 0 0 0 -6.4835 2.5415 0.7457 C 0 0 0 0 0 0 -8.1389 2.6451 0.9428 S 0 0 0 0 0 0 -6.8624 11.1199 -2.9997 O 0 0 0 0 0 0 -7.9004 8.8173 -7.6177 H 0 0 0 0 0 0 -7.7525 11.2979 -7.4744 H 0 0 0 0 0 0 -7.2646 12.3907 -5.3061 H 0 0 0 0 0 0 -7.5655 7.4315 -5.6202 H 0 0 0 0 0 0 -6.8176 9.0652 -2.2914 H 0 0 0 0 0 0 -7.6285 6.9648 -0.7374 H 0 0 0 0 0 0 -5.9428 7.4079 -0.9356 H 0 0 0 0 0 0 -5.4430 5.0748 -1.7501 H 0 0 0 0 0 0 -7.1126 4.6364 -1.4861 H 0 0 0 0 0 0 -6.8393 5.1961 0.9819 H 0 0 0 0 0 0 -5.1965 5.6083 0.6987 H 0 0 0 0 0 0 -3.0223 -0.0285 0.6824 H 0 0 0 0 0 0 -1.6680 3.1066 1.8632 H 0 0 0 0 0 0 0.7047 3.8280 1.6068 H 0 0 0 0 0 0 -1.0426 -0.0152 -1.0876 H 0 0 0 0 0 0 3.0772 2.0420 -2.0600 H 0 0 0 0 0 0 3.5728 0.9168 -0.7736 H 0 0 0 0 0 0 -6.8240 12.0625 -3.0563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 M END > ZINC03857991 > 9.74991 > 0.000114449 > 1 > ZINC03857991-4531 $$$$ ZINC03857992 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.8721 3.0592 -0.0212 C 0 0 0 0 0 0 -1.1940 4.2577 0.2752 C 0 0 0 0 0 0 -1.7602 5.5065 -0.0806 C 0 0 0 0 0 0 -3.0202 5.5271 -0.7183 C 0 0 0 0 0 0 -3.6974 4.3283 -1.0137 C 0 0 0 0 0 0 -3.1222 3.0911 -0.6670 C 0 0 0 0 0 0 -4.9108 4.3772 -1.6346 O 0 0 0 0 0 0 -1.1503 6.7626 0.1964 N 0 0 0 0 0 0 0.1246 7.0436 0.5169 C 0 0 0 0 0 0 1.0209 6.2082 0.6144 O 0 0 0 0 0 0 0.4342 8.5253 0.7541 C 0 0 0 0 0 0 1.9310 8.8601 0.6223 C 0 0 0 0 0 0 2.2222 10.3620 0.8103 C 0 0 0 0 0 0 3.6644 10.6610 0.6628 N 0 0 0 0 0 0 4.1809 10.9477 -0.5554 C 0 0 0 0 0 0 3.4838 11.0224 -1.5666 O 0 0 0 0 0 0 5.6247 11.1677 -0.4988 C 0 0 0 0 0 0 6.4693 11.4612 -1.5130 C 0 0 0 0 0 0 6.2218 11.5173 -2.9639 C 0 0 0 0 0 0 6.7380 12.6185 -3.6965 C 0 0 0 0 0 0 6.5454 12.7217 -5.0933 C 0 0 0 0 0 0 5.8326 11.6963 -5.7321 C 0 0 0 0 0 0 5.3347 10.6185 -5.0315 C 0 0 0 0 0 0 5.5133 10.4949 -3.6448 C 0 0 0 0 0 0 4.6987 9.7764 -5.8850 O 0 0 0 0 0 0 4.8000 10.3682 -7.1545 C 0 0 0 0 0 0 5.5231 11.5679 -7.0469 O 0 0 0 0 0 0 6.1184 11.0421 1.1741 S 0 0 0 0 0 0 4.5210 10.6535 1.7202 C 0 0 0 0 0 0 4.2042 10.3424 3.3304 S 0 0 0 0 0 0 -1.4289 2.1128 0.2519 H 0 0 0 0 0 0 -0.2432 4.1914 0.7826 H 0 0 0 0 0 0 -3.4800 6.4647 -0.9943 H 0 0 0 0 0 0 -3.6285 2.1626 -0.8864 H 0 0 0 0 0 0 -5.2845 3.5266 -1.8062 H 0 0 0 0 0 0 -1.7517 7.5638 0.0950 H 0 0 0 0 0 0 -0.1342 9.1250 0.0424 H 0 0 0 0 0 0 0.0819 8.7914 1.7512 H 0 0 0 0 0 0 2.4948 8.2811 1.3561 H 0 0 0 0 0 0 2.2853 8.5371 -0.3586 H 0 0 0 0 0 0 1.6436 10.9345 0.0827 H 0 0 0 0 0 0 1.8364 10.7017 1.7721 H 0 0 0 0 0 0 7.5061 11.6057 -1.2459 H 0 0 0 0 0 0 7.2834 13.3976 -3.1843 H 0 0 0 0 0 0 6.9319 13.5595 -5.6540 H 0 0 0 0 0 0 5.1144 9.6377 -3.1236 H 0 0 0 0 0 0 3.8012 10.5768 -7.5398 H 0 0 0 0 0 0 5.3151 9.6891 -7.8348 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03857992 > 27.2123 > 7.93141e-05 > 1 > ZINC03857992-4532 $$$$ ZINC03858018 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.4899 1.4500 -1.2332 C 0 0 0 0 0 0 5.7111 0.5760 -0.3980 N 0 0 0 0 0 0 4.3549 0.3609 -0.5361 C 0 0 0 0 0 0 3.6393 -0.4555 0.2396 C 0 0 0 0 0 0 4.2458 -1.1691 1.3615 C 0 0 0 0 0 0 3.6185 -1.8513 2.1756 O 0 0 0 0 0 0 5.6445 -0.9643 1.4687 N 0 0 0 0 0 0 6.4006 -0.1068 0.6315 C 0 0 0 0 0 0 7.6113 0.0569 0.7977 O 0 0 0 0 0 0 6.3493 -1.6271 2.5467 C 0 0 0 0 0 0 2.3096 -0.4441 -0.1506 N 0 0 0 0 0 0 2.2125 0.5863 -1.1045 C 0 0 0 0 0 0 1.1910 1.2031 -1.5998 N 0 0 0 0 0 0 0.0386 0.9293 -0.9466 N 0 0 0 0 0 0 -1.2180 1.3275 -1.4055 C 0 0 0 0 0 0 -1.3745 2.0332 -2.5404 C 0 0 0 0 0 0 -2.2942 0.9079 -0.5521 C 0 0 0 0 0 0 -3.6488 1.0989 -0.6027 C 0 0 0 0 0 0 -4.2021 0.4336 0.5269 C 0 0 0 0 0 0 -3.1460 -0.1210 1.1907 C 0 0 0 0 0 0 -1.9786 0.1553 0.5486 O 0 0 0 0 0 0 3.4998 0.9645 -1.4224 N 0 0 0 0 0 0 3.7454 1.7341 -2.0236 H 0 0 0 0 0 0 1.4558 -1.6441 -0.1139 C 0 0 0 0 0 0 2.0510 -2.9043 -0.7462 C 0 0 0 0 0 0 2.5302 -3.9353 0.0939 C 0 0 0 0 0 0 3.0961 -5.1046 -0.4478 C 0 0 0 0 0 0 3.1763 -5.2639 -1.8424 C 0 0 0 0 0 0 2.6788 -4.2567 -2.6894 C 0 0 0 0 0 0 2.1116 -3.0844 -2.1519 C 0 0 0 0 0 0 1.4831 -1.9130 -3.2526 Cl 0 0 0 0 0 0 6.8948 2.2357 -0.5927 H 0 0 0 0 0 0 7.2821 0.8505 -1.6861 H 0 0 0 0 0 0 5.8445 1.8704 -2.0026 H 0 0 0 0 0 0 7.3374 -1.9253 2.1919 H 0 0 0 0 0 0 6.4191 -0.9106 3.3660 H 0 0 0 0 0 0 5.8112 -2.5263 2.8492 H 0 0 0 0 0 0 0.1148 0.4315 -0.0655 H 0 0 0 0 0 0 -2.3528 2.3329 -2.8820 H 0 0 0 0 0 0 -0.5302 2.3225 -3.1480 H 0 0 0 0 0 0 -4.1761 1.6532 -1.3647 H 0 0 0 0 0 0 -5.2409 0.3691 0.8164 H 0 0 0 0 0 0 -3.0510 -0.7133 2.0895 H 0 0 0 0 0 0 1.2006 -1.8457 0.9268 H 0 0 0 0 0 0 0.4997 -1.4834 -0.6085 H 0 0 0 0 0 0 2.4686 -3.8361 1.1680 H 0 0 0 0 0 0 3.4656 -5.8800 0.2084 H 0 0 0 0 0 0 3.6078 -6.1608 -2.2627 H 0 0 0 0 0 0 2.7239 -4.3842 -3.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC03858018 > 0.419635 > 0.000117629 > 1 > ZINC03858018-4533 $$$$ ZINC03858035 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0807 11.4828 2.3349 C 0 0 0 0 0 0 -1.6919 11.7998 1.1066 C 0 0 0 0 0 0 -2.5294 10.8616 0.4714 C 0 0 0 0 0 0 -2.7587 9.5987 1.0558 C 0 0 0 0 0 0 -2.1483 9.2893 2.2929 C 0 0 0 0 0 0 -1.3111 10.2271 2.9285 C 0 0 0 0 0 0 -3.5684 8.7238 0.4266 N 0 0 0 0 0 0 -3.2986 7.3518 0.5491 N 0 0 0 0 0 0 -4.2143 6.4863 1.1246 C 0 0 0 0 0 0 -4.0384 5.1737 1.4193 C 0 0 0 0 0 0 -5.1488 4.4125 2.0272 C 0 0 0 0 0 0 -6.2218 4.9471 2.3074 O 0 0 0 0 0 0 -4.9864 3.0559 2.2719 N 0 0 0 0 0 0 -3.8517 2.4966 2.0179 C 0 0 0 0 0 0 -2.7096 3.1485 1.5173 N 0 0 0 0 0 0 -2.7670 4.4612 1.1688 C 0 0 0 0 0 0 -1.7794 5.0181 0.6725 O 0 0 0 0 0 0 -1.4381 2.4037 1.3656 C 0 0 0 0 0 0 -1.3134 1.7512 -0.0270 C 0 0 0 0 0 0 -0.0637 0.8998 -0.1615 C 0 0 0 0 0 0 -0.1193 -0.4460 -0.1762 C 0 0 0 0 0 0 1.0904 -1.3479 -0.3469 C 0 0 0 0 0 0 2.3212 -0.5833 -0.8621 C 0 0 0 0 0 0 2.4860 0.7543 -0.1304 C 0 0 0 0 0 0 1.2515 1.6544 -0.3190 C 0 0 0 0 0 0 -3.7706 0.7015 2.3199 S 0 0 0 0 0 0 -0.4390 12.2025 2.8227 H 0 0 0 0 0 0 -1.5195 12.7637 0.6507 H 0 0 0 0 0 0 -2.9910 11.1214 -0.4696 H 0 0 0 0 0 0 -2.3248 8.3334 2.7641 H 0 0 0 0 0 0 -0.8490 9.9811 3.8732 H 0 0 0 0 0 0 -3.9727 9.0329 -0.4479 H 0 0 0 0 0 0 -2.3558 7.0106 0.3560 H 0 0 0 0 0 0 -5.1595 6.9723 1.3282 H 0 0 0 0 0 0 -1.3016 1.6609 2.1509 H 0 0 0 0 0 0 -0.5928 3.0743 1.5275 H 0 0 0 0 0 0 -1.3011 2.5151 -0.8060 H 0 0 0 0 0 0 -2.1868 1.1297 -0.2272 H 0 0 0 0 0 0 -1.0690 -0.9465 -0.0520 H 0 0 0 0 0 0 1.3075 -1.8075 0.6180 H 0 0 0 0 0 0 0.8424 -2.1569 -1.0347 H 0 0 0 0 0 0 3.2169 -1.1947 -0.7461 H 0 0 0 0 0 0 2.2133 -0.3953 -1.9314 H 0 0 0 0 0 0 2.6374 0.5641 0.9332 H 0 0 0 0 0 0 3.3802 1.2716 -0.4801 H 0 0 0 0 0 0 1.2640 2.0982 -1.3152 H 0 0 0 0 0 0 1.3005 2.4817 0.3885 H 0 0 0 0 0 0 -5.0276 0.5710 2.7528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03858035 > 33.1924 > 9.663e-05 > 1 > ZINC03858035-4534 $$$$ ZINC03858097 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1291 10.2706 2.7347 C 0 0 0 0 0 0 0.7554 9.3652 1.9302 C 0 0 0 0 0 0 1.8766 9.7029 1.2020 C 0 0 0 0 0 0 2.5845 8.3015 0.4261 S 0 0 0 0 0 0 1.3133 7.3138 1.1347 C 0 0 0 0 0 0 0.4501 7.9999 1.8783 N 0 0 0 0 0 0 1.2024 5.9462 0.9450 N 0 0 0 0 0 0 2.1497 5.2595 0.3203 N 0 0 0 0 0 0 2.0661 3.9842 0.1145 C 0 0 0 0 0 0 3.2809 3.3485 -0.3318 C 0 0 0 0 0 0 3.4032 2.0027 -0.2888 C 0 0 0 0 0 0 2.3932 1.2065 0.2039 O 0 0 0 0 0 0 1.1252 1.7181 0.3541 C 0 0 0 0 0 0 0.8766 3.1118 0.3149 C 0 0 0 0 0 0 -0.4691 3.5595 0.3773 C 0 0 0 0 0 0 -1.5267 2.6457 0.5520 C 0 0 0 0 0 0 -1.2593 1.2685 0.6420 C 0 0 0 0 0 0 0.0646 0.8075 0.5315 C 0 0 0 0 0 0 4.6491 1.2975 -0.6504 C 0 0 0 0 0 0 5.9052 1.9431 -0.5989 C 0 0 0 0 0 0 7.0720 1.2458 -0.9634 C 0 0 0 0 0 0 6.9848 -0.0934 -1.3817 C 0 0 0 0 0 0 5.7438 -0.7556 -1.4426 C 0 0 0 0 0 0 4.5731 -0.0479 -1.0739 C 0 0 0 0 0 0 5.7658 -2.0688 -1.8671 O 0 0 0 0 0 0 4.5306 -2.7665 -1.9324 C 0 0 0 0 0 0 8.1046 -0.7791 -1.7371 O 0 0 0 0 0 0 2.5056 11.0117 1.0130 C 0 0 0 0 0 0 2.0615 12.0400 1.5250 O 0 0 0 0 0 0 3.6012 10.9766 0.2348 O 0 0 0 0 0 0 4.3046 12.1779 -0.0259 C 0 0 0 0 0 0 0.4333 10.7683 3.5249 H 0 0 0 0 0 0 -0.5724 11.0448 2.1083 H 0 0 0 0 0 0 -0.9452 9.7238 3.2076 H 0 0 0 0 0 0 0.4649 5.4897 1.4611 H 0 0 0 0 0 0 4.0846 3.9774 -0.6831 H 0 0 0 0 0 0 -0.7246 4.5998 0.2564 H 0 0 0 0 0 0 -2.5461 3.0019 0.6024 H 0 0 0 0 0 0 -2.0691 0.5649 0.7726 H 0 0 0 0 0 0 0.2719 -0.2518 0.5724 H 0 0 0 0 0 0 5.9918 2.9672 -0.2688 H 0 0 0 0 0 0 8.0336 1.7357 -0.9206 H 0 0 0 0 0 0 3.6034 -0.5186 -1.1131 H 0 0 0 0 0 0 4.0555 -2.8289 -0.9524 H 0 0 0 0 0 0 3.8441 -2.2963 -2.6379 H 0 0 0 0 0 0 4.7097 -3.7850 -2.2767 H 0 0 0 0 0 0 7.8463 -1.6563 -1.9859 H 0 0 0 0 0 0 5.1612 11.9749 -0.6684 H 0 0 0 0 0 0 3.6633 12.9019 -0.5302 H 0 0 0 0 0 0 4.6704 12.6226 0.9006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03858097 > 0.764722 > 0.000113587 > 1 > ZINC03858097-4535 $$$$ ZINC03858110 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5486 4.6477 0.1906 C 0 0 0 0 0 0 1.0817 3.2953 0.6665 C 0 0 0 0 0 0 0.2186 2.8110 1.6846 O 0 0 0 0 0 0 0.5321 1.6204 2.3095 C 0 0 0 0 0 0 1.6246 0.8016 1.9241 C 0 0 0 0 0 0 1.8893 -0.4037 2.6000 C 0 0 0 0 0 0 1.0658 -0.8073 3.6635 C 0 0 0 0 0 0 -0.0200 -0.0044 4.0511 C 0 0 0 0 0 0 -0.2935 1.2131 3.3871 C 0 0 0 0 0 0 -1.4258 2.0765 3.7877 C 0 0 0 0 0 0 -1.8979 2.3989 5.0138 C 0 0 0 0 0 0 -1.2842 2.0187 6.2770 C 0 0 0 0 0 0 -0.0888 1.7921 6.4473 O 0 0 0 0 0 0 -2.1975 2.0096 7.2627 N 0 0 0 0 0 0 -2.0271 1.6743 8.6335 C 0 0 0 0 0 0 -2.9766 2.1743 9.5498 C 0 0 0 0 0 0 -2.8824 1.8631 10.9209 C 0 0 0 0 0 0 -1.8363 1.0407 11.3966 C 0 0 0 0 0 0 -0.9059 0.5146 10.4766 C 0 0 0 0 0 0 -0.9954 0.8287 9.1064 C 0 0 0 0 0 0 -1.7292 0.6855 12.8501 C 0 0 0 0 0 0 -1.3084 -0.4002 13.2290 O 0 0 0 0 0 0 -2.0515 1.6435 13.7091 N 0 0 0 0 0 0 1.4136 -2.4442 4.5681 Br 0 0 0 0 0 0 1.1807 5.0627 -0.5944 H 0 0 0 0 0 0 -0.4616 4.5505 -0.2071 H 0 0 0 0 0 0 0.5183 5.3643 1.0116 H 0 0 0 0 0 0 1.1111 2.5977 -0.1719 H 0 0 0 0 0 0 2.0960 3.4158 1.0505 H 0 0 0 0 0 0 2.2784 1.0745 1.1110 H 0 0 0 0 0 0 2.7231 -1.0224 2.3034 H 0 0 0 0 0 0 -0.6422 -0.3354 4.8682 H 0 0 0 0 0 0 -1.9735 2.4820 2.9495 H 0 0 0 0 0 0 -2.7821 3.0179 5.0424 H 0 0 0 0 0 0 -3.1216 2.3053 6.9982 H 0 0 0 0 0 0 -3.7860 2.8039 9.2104 H 0 0 0 0 0 0 -3.6287 2.2470 11.6005 H 0 0 0 0 0 0 -0.1159 -0.1365 10.8247 H 0 0 0 0 0 0 -0.2668 0.3993 8.4341 H 0 0 0 0 0 0 -2.3186 2.5506 13.3680 H 0 0 0 0 0 0 -1.9537 1.4444 14.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03858110 > -16.0167 > 0.000162335 > 1 > ZINC03858110-4536 $$$$ ZINC03858118 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0475 -5.3260 4.0639 C 0 0 0 0 0 0 1.4984 -5.0662 5.3731 C 0 0 0 0 0 0 1.4043 -6.0621 6.3613 C 0 0 0 0 0 0 0.8596 -7.3181 6.0391 C 0 0 0 0 0 0 0.4082 -7.5761 4.7296 C 0 0 0 0 0 0 0.4954 -6.5840 3.7291 C 0 0 0 0 0 0 0.0039 -6.9082 2.3752 C 0 0 0 0 0 0 -0.6613 -6.1519 1.4725 C 0 0 0 0 0 0 -1.1560 -4.8040 1.7043 C 0 0 0 0 0 0 -1.5014 -4.3465 2.7908 O 0 0 0 0 0 0 -1.2107 -4.1144 0.5522 N 0 0 0 0 0 0 -1.6392 -2.7760 0.3468 C 0 0 0 0 0 0 -2.6210 -2.1481 1.1534 C 0 0 0 0 0 0 -3.0163 -0.8221 0.8884 C 0 0 0 0 0 0 -2.4364 -0.1235 -0.1862 C 0 0 0 0 0 0 -1.4746 -0.7425 -1.0066 C 0 0 0 0 0 0 -1.0829 -2.0702 -0.7431 C 0 0 0 0 0 0 -2.9067 1.5772 -0.4878 S 0 0 0 0 0 0 -2.3262 2.0209 -1.7634 O 0 0 0 0 0 0 -4.3440 1.7095 -0.2156 O 0 0 0 0 0 0 -2.0939 2.4154 0.7713 N 0 0 2 0 0 0 -0.6329 2.5004 0.7868 C 0 0 0 0 0 0 -0.0478 1.5409 1.8423 C 0 0 0 0 0 0 1.4818 1.6684 1.9195 C 0 0 0 0 0 0 1.9091 3.1199 2.1920 C 0 0 0 0 0 0 1.3243 4.0777 1.1410 C 0 0 0 0 0 0 -0.2057 3.9533 1.0601 C 0 0 0 0 0 0 1.8396 -5.8140 7.6185 F 0 0 0 0 0 0 1.1315 -4.5479 3.3206 H 0 0 0 0 0 0 1.9148 -4.1020 5.6229 H 0 0 0 0 0 0 0.7867 -8.0800 6.8006 H 0 0 0 0 0 0 -0.0146 -8.5429 4.4986 H 0 0 0 0 0 0 0.2562 -7.9080 2.0530 H 0 0 0 0 0 0 -0.8685 -6.6090 0.5161 H 0 0 0 0 0 0 -0.8183 -4.5806 -0.2490 H 0 0 0 0 0 0 -3.0867 -2.6701 1.9773 H 0 0 0 0 0 0 -3.7625 -0.3373 1.5009 H 0 0 0 0 0 0 -1.0412 -0.1927 -1.8297 H 0 0 0 0 0 0 -0.3421 -2.5328 -1.3792 H 0 0 0 0 0 0 -2.5312 2.2532 1.6755 H 0 0 0 0 0 0 -0.2554 2.2172 -0.1979 H 0 0 0 0 0 0 -0.4742 1.7578 2.8229 H 0 0 0 0 0 0 -0.3106 0.5080 1.6128 H 0 0 0 0 0 0 1.9243 1.3265 0.9828 H 0 0 0 0 0 0 1.8702 1.0134 2.7003 H 0 0 0 0 0 0 2.9974 3.1934 2.1977 H 0 0 0 0 0 0 1.5761 3.4202 3.1868 H 0 0 0 0 0 0 1.7590 3.8607 0.1643 H 0 0 0 0 0 0 1.6004 5.1058 1.3782 H 0 0 0 0 0 0 -0.5867 4.6070 0.2737 H 0 0 0 0 0 0 -0.6476 4.3050 1.9935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03858118 > -1.30656 > 0.000152259 > 1 > 21_S_18_22_40 > 21_S_18_22_40 > ZINC03858118-4537 $$$$ ZINC03858157 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 10.4851 3.8859 -1.0164 C 0 0 0 0 0 0 9.1387 3.2238 -0.7908 C 0 0 0 0 0 0 8.8998 1.8978 -0.6888 C 0 0 0 0 0 0 9.9422 0.8706 -0.8401 C 0 0 0 0 0 0 10.6722 0.7566 -2.0429 C 0 0 0 0 0 0 11.6554 -0.2415 -2.1901 C 0 0 0 0 0 0 11.9118 -1.1380 -1.1350 C 0 0 0 0 0 0 11.1828 -1.0359 0.0653 C 0 0 0 0 0 0 10.2001 -0.0370 0.2100 C 0 0 0 0 0 0 7.6433 1.3524 -0.4781 N 0 0 0 0 0 0 6.4822 2.1069 -0.3468 N 0 0 0 0 0 0 5.2920 1.5033 -0.2679 C 0 0 0 0 0 0 5.1764 0.2776 -0.3074 O 0 0 0 0 0 0 4.0712 2.4069 -0.1242 C 0 0 0 0 0 0 2.7447 1.6202 -0.0857 C 0 0 0 0 0 0 1.5162 2.5227 0.0087 C 0 0 0 0 0 0 1.6544 3.7421 0.0834 O 0 0 0 0 0 0 0.3326 1.8866 -0.0122 N 0 0 0 0 0 0 -0.9827 2.4225 0.0583 C 0 0 0 0 0 0 -1.2802 3.7187 0.5465 C 0 0 0 0 0 0 -2.6135 4.1696 0.6006 C 0 0 0 0 0 0 -3.6611 3.3321 0.1765 C 0 0 0 0 0 0 -3.3753 2.0394 -0.2991 C 0 0 0 0 0 0 -2.0430 1.5860 -0.3541 C 0 0 0 0 0 0 -5.6390 4.0039 0.2583 I 0 0 0 0 0 0 10.6461 4.6586 -0.2648 H 0 0 0 0 0 0 11.3155 3.1840 -0.9475 H 0 0 0 0 0 0 10.5123 4.3557 -1.9995 H 0 0 0 0 0 0 8.3216 3.9233 -0.7099 H 0 0 0 0 0 0 10.4745 1.4392 -2.8567 H 0 0 0 0 0 0 12.2108 -0.3194 -3.1133 H 0 0 0 0 0 0 12.6656 -1.9039 -1.2469 H 0 0 0 0 0 0 11.3770 -1.7232 0.8759 H 0 0 0 0 0 0 9.6456 0.0386 1.1344 H 0 0 0 0 0 0 7.5056 0.3462 -0.5068 H 0 0 0 0 0 0 6.6001 3.1077 -0.3081 H 0 0 0 0 0 0 4.0623 3.1095 -0.9587 H 0 0 0 0 0 0 4.1802 2.9964 0.7871 H 0 0 0 0 0 0 2.7437 0.9404 0.7676 H 0 0 0 0 0 0 2.6552 1.0057 -0.9827 H 0 0 0 0 0 0 0.3890 0.8889 -0.1402 H 0 0 0 0 0 0 -0.5046 4.3850 0.8927 H 0 0 0 0 0 0 -2.8321 5.1603 0.9710 H 0 0 0 0 0 0 -4.1807 1.3962 -0.6217 H 0 0 0 0 0 0 -1.8461 0.5902 -0.7233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03858157 > -20.8685 > 0.000147999 > 1 > ZINC03858157-4538 $$$$ ZINC03858330 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.7374 7.5511 -6.0240 C 0 0 0 0 0 0 -1.1942 6.3714 -6.8836 C 0 0 0 0 0 0 -0.9429 5.1743 -6.1622 O 0 0 0 0 0 0 -1.2937 3.9678 -6.7340 C 0 0 0 0 0 0 -1.8709 3.8618 -8.0305 C 0 0 0 0 0 0 -2.1988 2.5869 -8.5122 C 0 0 0 0 0 0 -1.9734 1.4536 -7.7655 C 0 0 0 0 0 0 -1.4060 1.5185 -6.4860 C 0 0 0 0 0 0 -1.0589 2.7913 -5.9636 C 0 0 0 0 0 0 -0.4861 2.9337 -4.6100 C 0 0 0 0 0 0 -0.7061 2.1548 -3.5314 C 0 0 0 0 0 0 -0.0677 2.3176 -2.2486 C 0 0 0 0 0 0 0.8211 3.1018 -1.9151 O 0 0 0 0 0 0 -0.6293 1.3738 -1.4789 N 0 0 0 0 0 0 -1.4948 0.6084 -2.1642 C 0 0 0 0 0 0 -2.0983 -0.3762 -1.7486 O 0 0 0 0 0 0 -1.5656 1.0891 -3.4015 N 0 0 0 0 0 0 -0.2027 1.0851 -0.1088 C 0 0 0 0 0 0 -1.0489 1.8586 0.9070 C 0 0 0 0 0 0 -2.0287 2.5027 0.5333 O 0 0 0 0 0 0 -0.6316 1.7842 2.1823 N 0 0 0 0 0 0 -1.1975 2.3732 3.3457 C 0 0 0 0 0 0 -0.3589 2.5182 4.4724 C 0 0 0 0 0 0 -0.8567 3.0757 5.6664 C 0 0 0 0 0 0 -2.1999 3.4848 5.7476 C 0 0 0 0 0 0 -3.0470 3.3327 4.6356 C 0 0 0 0 0 0 -2.5526 2.7758 3.4399 C 0 0 0 0 0 0 -2.6763 4.0186 6.8961 F 0 0 0 0 0 0 -2.3739 0.3604 -8.4621 O 0 0 0 0 0 0 -2.8674 0.8447 -9.6850 C 0 0 0 0 0 0 -2.7510 2.2446 -9.7038 O 0 0 0 0 0 0 -0.9103 8.4980 -6.5355 H 0 0 0 0 0 0 -1.2789 7.5766 -5.0780 H 0 0 0 0 0 0 0.3268 7.4803 -5.7984 H 0 0 0 0 0 0 -0.6459 6.3710 -7.8269 H 0 0 0 0 0 0 -2.2585 6.4687 -7.1037 H 0 0 0 0 0 0 -2.0682 4.7184 -8.6552 H 0 0 0 0 0 0 -1.2228 0.6059 -5.9414 H 0 0 0 0 0 0 0.2310 3.7371 -4.4991 H 0 0 0 0 0 0 -2.1666 0.7513 -4.1348 H 0 0 0 0 0 0 -0.2883 0.0176 0.1005 H 0 0 0 0 0 0 0.8490 1.3446 0.0231 H 0 0 0 0 0 0 0.2317 1.2855 2.3225 H 0 0 0 0 0 0 0.6761 2.2122 4.4316 H 0 0 0 0 0 0 -0.2114 3.1921 6.5243 H 0 0 0 0 0 0 -4.0794 3.6420 4.7021 H 0 0 0 0 0 0 -3.2347 2.6612 2.6107 H 0 0 0 0 0 0 -3.9153 0.5627 -9.7948 H 0 0 0 0 0 0 -2.2915 0.4181 -10.5073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03858330 > -21.5332 > 6.33372e-05 > 1 > ZINC03858330-4539 $$$$ ZINC03858331 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.6016 7.7570 0.1850 C 0 0 0 0 0 0 4.8003 7.3880 -1.0747 C 0 0 0 0 0 0 3.3612 7.5840 -0.8965 N 0 0 0 0 0 0 2.8401 8.8220 -1.1034 C 0 0 0 0 0 0 3.5400 10.0384 -1.2809 C 0 0 0 0 0 0 2.8146 11.2321 -1.4952 C 0 0 0 0 0 0 1.4020 11.2172 -1.5384 C 0 0 0 0 0 0 0.7034 10.0038 -1.3696 C 0 0 0 0 0 0 1.4511 8.8336 -1.1570 C 0 0 0 0 0 0 0.7882 7.2560 -0.9471 S 0 0 0 0 0 0 2.4094 6.5488 -0.7029 C 0 0 0 0 0 0 2.5092 5.2236 -0.3911 C 0 0 0 0 0 0 3.6696 4.3986 -0.0462 C 0 0 0 0 0 0 4.7615 4.8220 0.3353 O 0 0 0 0 0 0 3.3894 3.0650 -0.0708 N 0 0 0 0 0 0 2.0697 2.6857 -0.4068 C 0 0 0 0 0 0 1.5466 1.4755 -0.7848 C 0 0 0 0 0 0 0.1435 1.1129 -1.0021 C 0 0 0 0 0 0 -0.9798 1.7394 -0.6067 C 0 0 0 0 0 0 0.1169 -0.1122 -1.6030 N 0 0 0 0 0 0 -0.6320 -0.7571 -1.3878 H 0 0 0 0 0 0 1.4016 -0.5899 -1.6719 N 0 0 0 0 0 0 1.5954 -1.4660 -2.1335 H 0 0 0 0 0 0 2.3025 0.2960 -1.2351 C 0 0 0 0 0 0 3.5065 0.0991 -1.3349 O 0 0 0 0 0 0 1.1284 4.1513 -0.2791 S 0 0 0 0 0 0 4.3441 2.1409 0.5749 C 0 0 0 0 0 0 5.6141 1.9259 -0.2379 C 0 0 0 0 0 0 6.8568 2.1230 0.2288 C 0 0 0 0 0 0 6.6597 7.5368 0.0450 H 0 0 0 0 0 0 5.5116 8.8130 0.4340 H 0 0 0 0 0 0 5.2611 7.1936 1.0533 H 0 0 0 0 0 0 5.0149 6.3744 -1.4034 H 0 0 0 0 0 0 5.1468 7.9973 -1.9098 H 0 0 0 0 0 0 4.6174 10.0778 -1.2541 H 0 0 0 0 0 0 3.3456 12.1638 -1.6275 H 0 0 0 0 0 0 0.8560 12.1350 -1.7035 H 0 0 0 0 0 0 -0.3752 9.9691 -1.4043 H 0 0 0 0 0 0 -1.9494 1.3114 -0.8148 H 0 0 0 0 0 0 -0.9874 2.6666 -0.0594 H 0 0 0 0 0 0 4.6211 2.5486 1.5492 H 0 0 0 0 0 0 3.8874 1.1858 0.8220 H 0 0 0 0 0 0 5.4860 1.5857 -1.2554 H 0 0 0 0 0 0 7.0301 2.4647 1.2388 H 0 0 0 0 0 0 7.7192 1.9481 -0.3974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03858331 > 83.1841 > 5.99161e-05 > 1 > ZINC03858331-4540 $$$$ ZINC03858332 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0437 -4.5284 1.3777 C 0 0 0 0 0 0 -0.5298 -4.5995 -0.0451 C 0 0 0 0 0 0 -1.8972 -5.1207 -0.0642 N 0 0 0 0 0 0 -2.0904 -6.4620 -0.1564 C 0 0 0 0 0 0 -1.1250 -7.4864 -0.0200 C 0 0 0 0 0 0 -1.5224 -8.8355 -0.1591 C 0 0 0 0 0 0 -2.8697 -9.1637 -0.4338 C 0 0 0 0 0 0 -3.8321 -8.1418 -0.5710 C 0 0 0 0 0 0 -3.4082 -6.8105 -0.4271 C 0 0 0 0 0 0 -4.4223 -5.4227 -0.5589 S 0 0 0 0 0 0 -3.0705 -4.3262 -0.1493 C 0 0 0 0 0 0 -3.2252 -2.9828 0.0493 C 0 0 0 0 0 0 -4.4785 -2.2219 -0.0330 C 0 0 0 0 0 0 -5.6081 -2.7143 -0.0916 O 0 0 0 0 0 0 -4.2876 -0.8748 0.0465 N 0 0 0 0 0 0 -2.9566 -0.4096 0.1525 C 0 0 0 0 0 0 -2.4166 0.8407 -0.0140 C 0 0 0 0 0 0 -1.0402 1.2801 0.2332 C 0 0 0 0 0 0 -0.0704 0.7038 0.9669 C 0 0 0 0 0 0 -0.8923 2.5216 -0.3141 N 0 0 0 0 0 0 -0.2887 3.1961 0.1373 H 0 0 0 0 0 0 -2.1146 2.9384 -0.7774 N 0 0 0 0 0 0 -2.2041 3.8213 -1.2579 H 0 0 0 0 0 0 -3.0583 1.9994 -0.6560 C 0 0 0 0 0 0 -4.1810 2.1484 -1.1195 O 0 0 0 0 0 0 -2.0054 -1.8234 0.5328 S 0 0 0 0 0 0 -5.4597 -0.0254 0.3405 C 0 0 0 0 0 0 -6.3873 0.1530 -0.8543 C 0 0 0 0 0 0 -7.7021 -0.1154 -0.8418 C 0 0 0 0 0 0 1.0536 -4.1188 1.3676 H 0 0 0 0 0 0 -0.5658 -3.8943 2.0210 H 0 0 0 0 0 0 0.0889 -5.5134 1.8412 H 0 0 0 0 0 0 0.1105 -5.2309 -0.6615 H 0 0 0 0 0 0 -0.4783 -3.6333 -0.5412 H 0 0 0 0 0 0 -0.0922 -7.2618 0.1950 H 0 0 0 0 0 0 -0.7899 -9.6227 -0.0533 H 0 0 0 0 0 0 -3.1646 -10.1981 -0.5382 H 0 0 0 0 0 0 -4.8667 -8.3694 -0.7805 H 0 0 0 0 0 0 -0.1884 -0.2333 1.4838 H 0 0 0 0 0 0 0.8876 1.1878 1.0873 H 0 0 0 0 0 0 -6.0282 -0.4834 1.1525 H 0 0 0 0 0 0 -5.1736 0.9408 0.7482 H 0 0 0 0 0 0 -5.9398 0.5273 -1.7637 H 0 0 0 0 0 0 -8.3080 0.0359 -1.7228 H 0 0 0 0 0 0 -8.1900 -0.4938 0.0446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03858332 > 81.5403 > 7.41574e-05 > 1 > ZINC03858332-4541 $$$$ ZINC03858344 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8139 -7.5682 -0.2767 C 0 0 0 0 0 0 1.4066 -7.4487 -0.8509 C 0 0 0 0 0 0 0.9270 -8.4117 -1.4470 O 0 0 0 0 0 0 0.6817 -6.1594 -0.6575 C 0 0 0 0 0 0 -0.6136 -6.0081 -1.2001 C 0 0 0 0 0 0 -1.3266 -4.8042 -1.0381 C 0 0 0 0 0 0 -0.7568 -3.7200 -0.3318 C 0 0 0 0 0 0 0.5367 -3.8746 0.2189 C 0 0 0 0 0 0 1.2499 -5.0785 0.0563 C 0 0 0 0 0 0 -1.4996 -2.5136 -0.1603 N 0 0 0 0 0 0 -1.0361 -1.2423 -0.0635 C 0 0 0 0 0 0 0.1431 -0.9017 -0.1535 O 0 0 0 0 0 0 -2.2172 -0.3953 0.1147 C 0 0 0 0 0 0 -2.2358 0.9505 0.2669 C 0 0 0 0 0 0 -1.1108 1.8897 0.4225 C 0 0 0 0 0 0 -1.1055 3.0785 -0.3377 C 0 0 0 0 0 0 -0.0495 4.0181 -0.2216 C 0 0 0 0 0 0 1.0035 3.7470 0.6799 C 0 0 0 0 0 0 1.0010 2.5665 1.4482 C 0 0 0 0 0 0 -0.0533 1.6461 1.3242 C 0 0 0 0 0 0 2.4258 2.2240 2.6660 Br 0 0 0 0 0 0 2.0373 4.6291 0.8208 O 0 0 0 0 0 0 0.0145 5.1952 -0.9396 O 0 0 0 0 0 0 -1.0017 5.4628 -1.8930 C 0 0 0 0 0 0 -3.3643 -1.2681 0.0479 C 0 0 0 0 0 0 -4.6620 -0.9193 0.0769 C 0 0 0 0 0 0 -2.8852 -2.5390 -0.0771 N 0 0 0 0 0 0 -3.3944 -3.2554 -0.5720 H 0 0 0 0 0 0 2.7938 -7.4479 0.8059 H 0 0 0 0 0 0 3.2295 -8.5493 -0.5058 H 0 0 0 0 0 0 3.4659 -6.8098 -0.7090 H 0 0 0 0 0 0 -1.0666 -6.8217 -1.7505 H 0 0 0 0 0 0 -2.3084 -4.7243 -1.4786 H 0 0 0 0 0 0 0.9964 -3.0709 0.7763 H 0 0 0 0 0 0 2.2358 -5.1496 0.4911 H 0 0 0 0 0 0 -3.2014 1.4209 0.3661 H 0 0 0 0 0 0 -1.9261 3.2487 -1.0171 H 0 0 0 0 0 0 -0.0398 0.7482 1.9236 H 0 0 0 0 0 0 2.6763 4.3043 1.4384 H 0 0 0 0 0 0 -1.9798 5.5516 -1.4186 H 0 0 0 0 0 0 -0.7885 6.4106 -2.3871 H 0 0 0 0 0 0 -1.0396 4.6912 -2.6632 H 0 0 0 0 0 0 -4.9771 0.1096 0.1687 H 0 0 0 0 0 0 -5.4428 -1.6635 0.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03858344 > 55.8642 > 7.13036e-05 > 1 > ZINC03858344-4542 $$$$ ZINC03858397 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.3343 -2.5916 -0.1571 C 0 0 0 0 0 0 3.8749 -2.1626 -0.2227 C 0 0 0 0 0 0 3.0087 -3.0127 -0.4062 O 0 0 0 0 0 0 3.6465 -0.8450 -0.0850 N 0 0 0 0 0 0 2.4131 -0.1370 -0.0942 C 0 0 0 0 0 0 1.1526 -0.7460 0.1108 C 0 0 0 0 0 0 -0.0217 0.0303 0.1053 C 0 0 0 0 0 0 0.0344 1.4235 -0.0975 C 0 0 0 0 0 0 1.2947 2.0338 -0.2910 C 0 0 0 0 0 0 2.4707 1.2591 -0.2853 C 0 0 0 0 0 0 -1.1276 2.1083 -0.0904 N 0 0 0 0 0 0 -1.3508 3.4681 -0.2810 C 0 0 0 0 0 0 -2.5482 4.0935 -0.2331 C 0 0 0 0 0 0 -2.8175 5.4954 -0.4294 C 0 0 0 0 0 0 -1.9345 6.4545 -0.7548 C 0 0 0 0 0 0 -4.1608 5.6701 -0.2515 N 0 0 0 0 0 0 -4.6560 6.3154 -0.8499 H 0 0 0 0 0 0 -4.7586 4.4380 -0.0025 N 0 0 0 0 0 0 -3.8321 3.4481 0.0310 C 0 0 0 0 0 0 -4.0455 2.2517 0.2452 O 0 0 0 0 0 0 -6.1646 4.3452 0.2139 C 0 0 0 0 0 0 -6.8988 3.1988 -0.1742 C 0 0 0 0 0 0 -8.2913 3.1387 0.0303 C 0 0 0 0 0 0 -8.9653 4.2237 0.6196 C 0 0 0 0 0 0 -8.2468 5.3705 1.0039 C 0 0 0 0 0 0 -6.8543 5.4331 0.7996 C 0 0 0 0 0 0 -10.8455 4.1431 0.8934 Br 0 0 0 0 0 0 5.7781 -2.3004 0.7948 H 0 0 0 0 0 0 5.4146 -3.6752 -0.2506 H 0 0 0 0 0 0 5.9040 -2.1387 -0.9682 H 0 0 0 0 0 0 4.4722 -0.2748 -0.0041 H 0 0 0 0 0 0 1.0578 -1.8075 0.2820 H 0 0 0 0 0 0 -0.9713 -0.4605 0.2614 H 0 0 0 0 0 0 1.3889 3.0964 -0.4438 H 0 0 0 0 0 0 3.4185 1.7538 -0.4359 H 0 0 0 0 0 0 -1.9639 1.5596 0.0916 H 0 0 0 0 0 0 -0.4636 4.0420 -0.4874 H 0 0 0 0 0 0 -0.8854 6.2358 -0.8905 H 0 0 0 0 0 0 -2.2426 7.4814 -0.8869 H 0 0 0 0 0 0 -6.4040 2.3556 -0.6345 H 0 0 0 0 0 0 -8.8441 2.2592 -0.2653 H 0 0 0 0 0 0 -8.7669 6.2004 1.4591 H 0 0 0 0 0 0 -6.3188 6.3170 1.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03858397 > 45.0302 > 0.000121466 > 1 > ZINC03858397-4543 $$$$ ZINC03858496 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.0605 -4.1170 1.0499 C 0 0 0 0 0 0 -9.3251 -4.4659 -0.4054 C 0 0 0 0 0 0 -9.7495 -5.7753 -0.7202 C 0 0 0 0 0 0 -9.9833 -6.1508 -2.0563 C 0 0 0 0 0 0 -9.7922 -5.2181 -3.0914 C 0 0 0 0 0 0 -9.3731 -3.9094 -2.7869 C 0 0 0 0 0 0 -9.1414 -3.5187 -1.4497 C 0 0 0 0 0 0 -8.7318 -2.1833 -1.2003 N 0 0 0 0 0 0 -7.7164 -1.4544 -1.7827 C 0 0 0 0 0 0 -7.6790 -0.1927 -1.2654 C 0 0 0 0 0 0 -8.7421 -0.2328 -0.3151 C 0 0 0 0 0 0 -9.3677 -1.4034 -0.2931 N 0 0 0 0 0 0 -9.2055 0.8549 0.6079 C 0 0 0 0 0 0 -6.7823 0.8918 -1.5580 C 0 0 0 0 0 0 -6.4336 1.4048 -2.7605 C 0 0 0 0 0 0 -6.9213 1.1350 -4.0954 C 0 0 0 0 0 0 -8.0261 0.4648 -4.4643 C 0 0 0 0 0 0 -6.1008 1.8108 -4.9530 N 0 0 0 0 0 0 -6.4937 2.2166 -5.7910 H 0 0 0 0 0 0 -5.2098 2.5919 -4.2252 N 0 0 0 0 0 0 -5.3767 2.4007 -2.8937 C 0 0 0 0 0 0 -4.7389 2.9415 -1.9904 O 0 0 0 0 0 0 -4.2822 3.4447 -4.8930 C 0 0 0 0 0 0 -3.7946 3.0797 -6.1705 C 0 0 0 0 0 0 -2.8934 3.9164 -6.8580 C 0 0 0 0 0 0 -2.4746 5.1283 -6.2800 C 0 0 0 0 0 0 -2.9571 5.5044 -5.0137 C 0 0 0 0 0 0 -3.8578 4.6694 -4.3236 C 0 0 0 0 0 0 -1.6109 5.9314 -6.9427 F 0 0 0 0 0 0 -6.8732 -1.9467 -2.7298 O 0 0 0 0 0 0 -9.8718 -3.5030 1.4416 H 0 0 0 0 0 0 -8.9817 -5.0112 1.6678 H 0 0 0 0 0 0 -8.1288 -3.5599 1.1500 H 0 0 0 0 0 0 -9.8949 -6.5025 0.0653 H 0 0 0 0 0 0 -10.3061 -7.1558 -2.2864 H 0 0 0 0 0 0 -9.9672 -5.5043 -4.1180 H 0 0 0 0 0 0 -9.2290 -3.1968 -3.5856 H 0 0 0 0 0 0 -8.9987 1.8405 0.1914 H 0 0 0 0 0 0 -10.2790 0.7911 0.7874 H 0 0 0 0 0 0 -8.7017 0.7862 1.5717 H 0 0 0 0 0 0 -6.2429 1.2865 -0.7071 H 0 0 0 0 0 0 -8.6926 0.0090 -3.7480 H 0 0 0 0 0 0 -8.3033 0.3719 -5.5044 H 0 0 0 0 0 0 -4.0927 2.1474 -6.6272 H 0 0 0 0 0 0 -2.5170 3.6309 -7.8291 H 0 0 0 0 0 0 -2.6343 6.4360 -4.5730 H 0 0 0 0 0 0 -4.2187 4.9847 -3.3551 H 0 0 0 0 0 0 -6.3193 -1.2272 -2.9913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03858496 > 51.0755 > 4.46433e-05 > 1 > ZINC03858496-4544 $$$$ ZINC03858536 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 11.4301 3.6858 -5.0581 C 0 0 0 0 0 0 11.3197 3.6671 -3.5310 C 0 0 0 0 0 0 10.0513 3.1549 -3.1617 O 0 0 0 0 0 0 9.7382 3.0440 -1.8551 C 0 0 0 0 0 0 10.5014 3.3737 -0.9455 O 0 0 0 0 0 0 8.3744 2.4837 -1.6287 C 0 0 0 0 0 0 7.9015 2.3296 -0.3056 C 0 0 0 0 0 0 6.6183 1.8049 -0.0570 C 0 0 0 0 0 0 5.7792 1.4430 -1.1291 C 0 0 0 0 0 0 6.2526 1.5702 -2.4522 C 0 0 0 0 0 0 7.5368 2.0929 -2.7014 C 0 0 0 0 0 0 4.5197 0.9050 -0.8770 N 0 0 0 0 0 0 3.4164 1.5383 -1.0196 C 0 0 0 0 0 0 3.1391 3.0045 -1.3297 C 0 0 0 0 0 0 1.8882 3.4255 -1.6131 C 0 0 0 0 0 0 0.7551 2.5200 -1.6215 C 0 0 0 0 0 0 -0.5387 2.9227 -2.0090 C 0 0 0 0 0 0 -1.5889 1.9844 -2.0141 C 0 0 0 0 0 0 -1.3424 0.6505 -1.6348 C 0 0 0 0 0 0 -0.0456 0.2555 -1.2495 C 0 0 0 0 0 0 1.0082 1.1913 -1.2433 C 0 0 0 0 0 0 2.2635 0.7856 -0.8497 O 0 0 0 0 0 0 -3.1743 2.4683 -2.4884 Cl 0 0 0 0 0 0 4.1745 4.0343 -1.3661 C 0 0 0 0 0 0 4.8448 4.4166 -0.4154 O 0 0 0 0 0 0 4.3044 4.6281 -2.5521 N 0 0 0 0 0 0 11.3241 2.6822 -5.4705 H 0 0 0 0 0 0 10.6570 4.3152 -5.4993 H 0 0 0 0 0 0 12.3985 4.0757 -5.3714 H 0 0 0 0 0 0 11.4427 4.6750 -3.1317 H 0 0 0 0 0 0 12.1085 3.0460 -3.1040 H 0 0 0 0 0 0 8.5228 2.6170 0.5309 H 0 0 0 0 0 0 6.2721 1.6971 0.9606 H 0 0 0 0 0 0 5.6317 1.2635 -3.2808 H 0 0 0 0 0 0 7.8709 2.1827 -3.7245 H 0 0 0 0 0 0 1.6869 4.4673 -1.8214 H 0 0 0 0 0 0 -0.7332 3.9436 -2.3029 H 0 0 0 0 0 0 -2.1490 -0.0681 -1.6381 H 0 0 0 0 0 0 0.1429 -0.7667 -0.9547 H 0 0 0 0 0 0 3.7690 4.3210 -3.3463 H 0 0 0 0 0 0 5.0076 5.3459 -2.6289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03858536 > 26.3453 > 8.31147e-05 > 1 > ZINC03858536-4545 $$$$ ZINC03858537 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9167 6.2098 2.6563 C 0 0 0 0 0 0 0.9465 5.7730 1.1890 C 0 0 0 0 0 0 1.0326 4.3604 1.1256 O 0 0 0 0 0 0 1.0703 3.7523 -0.0761 C 0 0 0 0 0 0 1.0381 4.3621 -1.1468 O 0 0 0 0 0 0 1.1572 2.2664 0.0239 C 0 0 0 0 0 0 1.1903 1.4939 -1.1590 C 0 0 0 0 0 0 1.2719 0.0890 -1.0979 C 0 0 0 0 0 0 1.3362 -0.5697 0.1510 C 0 0 0 0 0 0 1.2846 0.1957 1.3322 C 0 0 0 0 0 0 1.2017 1.6007 1.2726 C 0 0 0 0 0 0 1.4005 -1.9610 0.2516 N 0 0 0 0 0 0 2.3922 -2.5990 -0.2337 C 0 0 0 0 0 0 2.5387 -4.1009 -0.1896 C 0 0 0 0 0 0 3.5979 -4.7124 -0.7639 C 0 0 0 0 0 0 4.6355 -3.9629 -1.4496 C 0 0 0 0 0 0 5.7316 -4.5866 -2.0791 C 0 0 0 0 0 0 6.7004 -3.8016 -2.7338 C 0 0 0 0 0 0 6.5709 -2.3995 -2.7581 C 0 0 0 0 0 0 5.4723 -1.7824 -2.1272 C 0 0 0 0 0 0 4.5003 -2.5638 -1.4709 C 0 0 0 0 0 0 3.4391 -1.9335 -0.8615 O 0 0 0 0 0 0 8.0431 -4.5583 -3.5067 Cl 0 0 0 0 0 0 1.5391 -4.9313 0.4909 C 0 0 0 0 0 0 1.0234 -4.7107 1.5798 O 0 0 0 0 0 0 1.2140 -6.0484 -0.1618 N 0 0 0 0 0 0 1.8186 5.8898 3.1786 H 0 0 0 0 0 0 0.8503 7.2947 2.7365 H 0 0 0 0 0 0 0.0580 5.7825 3.1746 H 0 0 0 0 0 0 1.8021 6.2195 0.6801 H 0 0 0 0 0 0 0.0451 6.1125 0.6765 H 0 0 0 0 0 0 1.1475 1.9787 -2.1242 H 0 0 0 0 0 0 1.2847 -0.4810 -2.0152 H 0 0 0 0 0 0 1.3105 -0.2992 2.2926 H 0 0 0 0 0 0 1.1695 2.1561 2.1985 H 0 0 0 0 0 0 3.7259 -5.7837 -0.7082 H 0 0 0 0 0 0 5.8376 -5.6612 -2.0640 H 0 0 0 0 0 0 7.3150 -1.7983 -3.2600 H 0 0 0 0 0 0 5.3732 -0.7065 -2.1440 H 0 0 0 0 0 0 1.5845 -6.2416 -1.0764 H 0 0 0 0 0 0 0.5270 -6.6459 0.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03858537 > 19.7378 > 5.2455e-05 > 1 > ZINC03858537-4546 $$$$ ZINC03858772 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8351 10.4314 -5.8029 C 0 0 0 0 0 0 3.0685 10.0517 -4.5494 C 0 0 0 0 0 0 2.1924 10.9818 -3.9536 C 0 0 0 0 0 0 1.4758 10.6398 -2.7908 C 0 0 0 0 0 0 1.6202 9.3586 -2.2100 C 0 0 0 0 0 0 2.5040 8.4316 -2.8101 C 0 0 0 0 0 0 3.2229 8.7718 -3.9718 C 0 0 0 0 0 0 4.2935 7.6092 -4.6694 Cl 0 0 0 0 0 0 0.9025 9.0393 -1.0205 N 0 0 0 0 0 0 0.3981 7.8577 -0.6171 C 0 0 0 0 0 0 0.5006 6.7982 -1.2329 O 0 0 0 0 0 0 -0.2612 8.1078 0.6592 C 0 0 0 0 0 0 -0.9001 7.2518 1.4902 C 0 0 0 0 0 0 -1.2286 5.8266 1.3107 C 0 0 0 0 0 0 -1.7041 5.3043 0.0917 C 0 0 0 0 0 0 -2.0018 3.9356 -0.0317 C 0 0 0 0 0 0 -1.8346 3.0591 1.0681 C 0 0 0 0 0 0 -1.3664 3.5739 2.2984 C 0 0 0 0 0 0 -1.0684 4.9558 2.4072 C 0 0 0 0 0 0 -1.2256 2.6777 3.3386 O 0 0 0 0 0 0 -0.7380 3.1540 4.5832 C 0 0 0 0 0 0 -2.1080 1.7077 1.0164 O 0 0 0 0 0 0 -2.5322 1.1499 -0.2178 C 0 0 0 0 0 0 -2.7312 -0.2964 -0.0442 C 0 0 0 0 0 0 -2.8910 -1.4963 0.1167 C 0 0 0 0 0 0 -0.0691 9.5113 0.9529 C 0 0 0 0 0 0 -0.4278 10.1512 1.9380 O 0 0 0 0 0 0 0.6010 10.0124 -0.0751 N 0 0 0 0 0 0 4.9090 10.3690 -5.6238 H 0 0 0 0 0 0 3.5845 9.7535 -6.6195 H 0 0 0 0 0 0 3.6042 11.4471 -6.1241 H 0 0 0 0 0 0 2.0627 11.9626 -4.3883 H 0 0 0 0 0 0 0.8014 11.3686 -2.3655 H 0 0 0 0 0 0 2.6464 7.4483 -2.3856 H 0 0 0 0 0 0 -1.2934 7.6763 2.4039 H 0 0 0 0 0 0 -1.8508 5.9495 -0.7616 H 0 0 0 0 0 0 -2.3587 3.5836 -0.9865 H 0 0 0 0 0 0 -0.7063 5.3726 3.3337 H 0 0 0 0 0 0 0.2640 3.5736 4.4847 H 0 0 0 0 0 0 -1.4053 3.9023 5.0128 H 0 0 0 0 0 0 -0.6792 2.3234 5.2863 H 0 0 0 0 0 0 -1.7826 1.2976 -0.9965 H 0 0 0 0 0 0 -3.4782 1.5849 -0.5428 H 0 0 0 0 0 0 -3.0258 -2.5430 0.2707 H 0 0 0 0 0 0 0.9867 10.9304 -0.2248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 3 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC03858772 > 20.9831 > 6.60013e-05 > 1 > ZINC03858772-4547 $$$$ ZINC03858773 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0678 2.7100 2.0730 C 0 0 0 0 0 0 3.3209 1.5894 1.2401 O 0 0 0 0 0 0 2.2856 1.0853 0.4791 C 0 0 0 0 0 0 0.9780 1.6333 0.4717 C 0 0 0 0 0 0 -0.0435 1.0769 -0.3243 C 0 0 0 0 0 0 0.2551 -0.0399 -1.1297 C 0 0 0 0 0 0 1.5470 -0.5951 -1.1313 C 0 0 0 0 0 0 2.5719 -0.0395 -0.3273 C 0 0 0 0 0 0 3.8595 -0.5333 -0.2817 O 0 0 0 0 0 0 4.1698 -1.6862 -1.0490 C 0 0 0 0 0 0 5.5788 -2.0424 -0.8261 C 0 0 0 0 0 0 6.7506 -2.3246 -0.6298 C 0 0 0 0 0 0 -1.3815 1.6938 -0.2823 C 0 0 0 0 0 0 -2.6055 1.1163 -0.2825 C 0 0 0 0 0 0 -2.9714 -0.2876 -0.2105 C 0 0 0 0 0 0 -2.2687 -1.2894 -0.1192 O 0 0 0 0 0 0 -4.2978 -0.3136 -0.2331 N 0 0 0 0 0 0 -4.8465 0.9636 -0.2692 N 0 0 0 0 0 0 -3.8488 1.8658 -0.3034 C 0 0 0 0 0 0 -3.9783 3.0892 -0.3539 O 0 0 0 0 0 0 -6.2576 1.1691 -0.2914 C 0 0 0 0 0 0 -6.8454 2.3211 0.2844 C 0 0 0 0 0 0 -8.2432 2.4946 0.2694 C 0 0 0 0 0 0 -9.0692 1.5173 -0.3167 C 0 0 0 0 0 0 -8.4960 0.3666 -0.8878 C 0 0 0 0 0 0 -7.0990 0.1913 -0.8732 C 0 0 0 0 0 0 -9.5041 -0.8334 -1.6066 Cl 0 0 0 0 0 0 2.7629 3.5797 1.4895 H 0 0 0 0 0 0 2.3050 2.4873 2.8202 H 0 0 0 0 0 0 3.9817 2.9746 2.6047 H 0 0 0 0 0 0 0.7333 2.4888 1.0811 H 0 0 0 0 0 0 -0.5019 -0.4797 -1.7615 H 0 0 0 0 0 0 1.7246 -1.4514 -1.7623 H 0 0 0 0 0 0 3.5545 -2.5363 -0.7513 H 0 0 0 0 0 0 4.0328 -1.4993 -2.1149 H 0 0 0 0 0 0 7.7748 -2.5603 -0.4490 H 0 0 0 0 0 0 -1.3626 2.7744 -0.3215 H 0 0 0 0 0 0 -4.9364 -1.0834 -0.1171 H 0 0 0 0 0 0 -6.2339 3.0833 0.7470 H 0 0 0 0 0 0 -8.6813 3.3792 0.7090 H 0 0 0 0 0 0 -10.1417 1.6491 -0.3299 H 0 0 0 0 0 0 -6.6880 -0.6956 -1.3314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858773 > 21.8136 > 6.27956e-05 > 1 > ZINC03858773-4548 $$$$ ZINC03858774 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.9022 7.1523 0.3272 C 0 0 0 0 0 0 5.8164 6.0790 0.4881 O 0 0 0 0 0 0 5.3442 4.7871 0.3741 C 0 0 0 0 0 0 3.9877 4.4676 0.1128 C 0 0 0 0 0 0 3.5604 3.1291 0.0034 C 0 0 0 0 0 0 4.5058 2.0977 0.1690 C 0 0 0 0 0 0 5.8548 2.3996 0.4268 C 0 0 0 0 0 0 6.2858 3.7447 0.5300 C 0 0 0 0 0 0 7.5921 4.1111 0.7813 O 0 0 0 0 0 0 8.5693 3.0897 0.9076 C 0 0 0 0 0 0 9.8802 3.7108 1.1475 C 0 0 0 0 0 0 10.9614 4.2426 1.3460 C 0 0 0 0 0 0 2.1370 2.8645 -0.2701 C 0 0 0 0 0 0 1.5653 1.9561 -1.0944 C 0 0 0 0 0 0 0.1353 1.7704 -1.2086 C 0 0 0 0 0 0 -0.7694 2.3547 -0.6183 O 0 0 0 0 0 0 -0.0394 0.8162 -2.1120 N 0 0 0 0 0 0 1.1690 0.3735 -2.6383 N 0 0 0 0 0 0 2.1797 1.0403 -2.0482 C 0 0 0 0 0 0 3.3735 0.8819 -2.2983 O 0 0 0 0 0 0 1.2159 -0.6499 -3.6302 C 0 0 0 0 0 0 2.2228 -0.6687 -4.6251 C 0 0 0 0 0 0 2.2378 -1.6771 -5.6085 C 0 0 0 0 0 0 1.2445 -2.6743 -5.6117 C 0 0 0 0 0 0 0.2363 -2.6620 -4.6306 C 0 0 0 0 0 0 0.2196 -1.6545 -3.6470 C 0 0 0 0 0 0 -0.9829 -3.8812 -4.6311 Cl 0 0 0 0 0 0 5.4344 8.0964 0.4429 H 0 0 0 0 0 0 4.4525 7.1475 -0.6665 H 0 0 0 0 0 0 4.1159 7.1230 1.0827 H 0 0 0 0 0 0 3.2504 5.2445 -0.0137 H 0 0 0 0 0 0 4.2051 1.0626 0.1051 H 0 0 0 0 0 0 6.5406 1.5753 0.5417 H 0 0 0 0 0 0 8.3470 2.4330 1.7498 H 0 0 0 0 0 0 8.6384 2.4942 -0.0038 H 0 0 0 0 0 0 11.8993 4.7199 1.5184 H 0 0 0 0 0 0 1.4613 3.4519 0.3368 H 0 0 0 0 0 0 -0.8816 0.4448 -2.5204 H 0 0 0 0 0 0 2.9927 0.0901 -4.6484 H 0 0 0 0 0 0 3.0130 -1.6839 -6.3613 H 0 0 0 0 0 0 1.2549 -3.4491 -6.3648 H 0 0 0 0 0 0 -0.5585 -1.6788 -2.8990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858774 > 21.8759 > 6.99576e-05 > 1 > ZINC03858774-4549 $$$$ ZINC03858777 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9658 3.6167 2.6725 C 0 0 0 0 0 0 -2.7695 2.9756 2.2585 O 0 0 0 0 0 0 -1.6898 3.7586 1.9033 C 0 0 0 0 0 0 -1.7026 5.1760 1.9392 C 0 0 0 0 0 0 -0.5708 5.9272 1.5634 C 0 0 0 0 0 0 0.5921 5.2449 1.1539 C 0 0 0 0 0 0 0.6188 3.8397 1.1118 C 0 0 0 0 0 0 -0.5202 3.0850 1.4841 C 0 0 0 0 0 0 -0.5622 1.7060 1.4667 O 0 0 0 0 0 0 0.5825 0.9996 1.0140 C 0 0 0 0 0 0 0.3013 -0.4429 1.0586 C 0 0 0 0 0 0 0.0515 -1.6374 1.1016 C 0 0 0 0 0 0 -0.6529 7.3976 1.6209 C 0 0 0 0 0 0 -0.1658 8.3295 0.7688 C 0 0 0 0 0 0 0.4876 8.1624 -0.5178 C 0 0 0 0 0 0 0.7469 7.1448 -1.1525 O 0 0 0 0 0 0 0.7565 9.3895 -0.9449 N 0 0 0 0 0 0 0.2950 10.3630 -0.0664 N 0 0 0 0 0 0 -0.2721 9.7599 0.9942 C 0 0 0 0 0 0 -0.7719 10.3241 1.9678 O 0 0 0 0 0 0 0.4727 11.7523 -0.3324 C 0 0 0 0 0 0 -0.4592 12.7158 0.1230 C 0 0 0 0 0 0 -0.2754 14.0817 -0.1680 C 0 0 0 0 0 0 0.8376 14.4996 -0.9195 C 0 0 0 0 0 0 1.7676 13.5505 -1.3812 C 0 0 0 0 0 0 1.5863 12.1835 -1.0924 C 0 0 0 0 0 0 1.0849 16.3434 -1.3130 Br 0 0 0 0 0 0 -4.7137 2.8604 2.9100 H 0 0 0 0 0 0 -3.8070 4.2159 3.5701 H 0 0 0 0 0 0 -4.3747 4.2471 1.8818 H 0 0 0 0 0 0 -2.5839 5.7134 2.2516 H 0 0 0 0 0 0 1.4799 5.7917 0.8741 H 0 0 0 0 0 0 1.5312 3.3644 0.7884 H 0 0 0 0 0 0 1.4452 1.1958 1.6520 H 0 0 0 0 0 0 0.8290 1.2649 -0.0151 H 0 0 0 0 0 0 -0.1801 -2.6776 1.1436 H 0 0 0 0 0 0 -1.1230 7.7713 2.5204 H 0 0 0 0 0 0 1.1237 9.7069 -1.8269 H 0 0 0 0 0 0 -1.3264 12.4212 0.6968 H 0 0 0 0 0 0 -0.9893 14.8115 0.1852 H 0 0 0 0 0 0 2.6229 13.8766 -1.9550 H 0 0 0 0 0 0 2.3238 11.4789 -1.4470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858777 > 20.6007 > 7.58479e-05 > 1 > ZINC03858777-4550 $$$$ ZINC03858778 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8259 3.3016 4.6002 C 0 0 0 0 0 0 -1.1953 2.7659 3.3392 O 0 0 0 0 0 0 -1.3297 3.6279 2.2696 C 0 0 0 0 0 0 -1.1354 5.0293 2.3619 C 0 0 0 0 0 0 -1.2837 5.8634 1.2356 C 0 0 0 0 0 0 -1.6417 5.2834 0.0025 C 0 0 0 0 0 0 -1.8360 3.8948 -0.1044 C 0 0 0 0 0 0 -1.6808 3.0557 1.0259 C 0 0 0 0 0 0 -1.8567 1.6877 0.9916 O 0 0 0 0 0 0 -2.1677 1.0760 -0.2508 C 0 0 0 0 0 0 -2.2808 -0.3764 -0.0522 C 0 0 0 0 0 0 -2.3706 -1.5806 0.1297 C 0 0 0 0 0 0 -1.0670 7.3117 1.3989 C 0 0 0 0 0 0 -0.4380 8.1931 0.5872 C 0 0 0 0 0 0 -0.3655 9.6130 0.8542 C 0 0 0 0 0 0 -0.8533 10.2509 1.7834 O 0 0 0 0 0 0 0.3458 10.1358 -0.1346 N 0 0 0 0 0 0 0.7535 9.1698 -1.0475 N 0 0 0 0 0 0 0.3148 7.9633 -0.6402 C 0 0 0 0 0 0 0.5481 6.8975 -1.2080 O 0 0 0 0 0 0 1.5485 9.5076 -2.1818 C 0 0 0 0 0 0 1.4436 8.7871 -3.3958 C 0 0 0 0 0 0 2.2223 9.1499 -4.5122 C 0 0 0 0 0 0 3.1099 10.2378 -4.4298 C 0 0 0 0 0 0 3.2188 10.9641 -3.2300 C 0 0 0 0 0 0 2.4410 10.6040 -2.1118 C 0 0 0 0 0 0 4.1596 10.7285 -5.9374 Br 0 0 0 0 0 0 -1.5707 4.0095 4.9662 H 0 0 0 0 0 0 -0.7566 2.4922 5.3267 H 0 0 0 0 0 0 0.1489 3.7890 4.5563 H 0 0 0 0 0 0 -0.8638 5.4899 3.2985 H 0 0 0 0 0 0 -1.7767 5.8986 -0.8744 H 0 0 0 0 0 0 -2.1053 3.4982 -1.0704 H 0 0 0 0 0 0 -1.3837 1.2571 -0.9874 H 0 0 0 0 0 0 -3.1191 1.4389 -0.6420 H 0 0 0 0 0 0 -2.4455 -2.6303 0.3025 H 0 0 0 0 0 0 -1.5462 7.7265 2.2754 H 0 0 0 0 0 0 0.5786 11.0925 -0.3445 H 0 0 0 0 0 0 0.7655 7.9505 -3.4870 H 0 0 0 0 0 0 2.1394 8.5931 -5.4342 H 0 0 0 0 0 0 3.9049 11.7964 -3.1704 H 0 0 0 0 0 0 2.5564 11.1697 -1.1992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858778 > 20.7398 > 0.000146176 > 1 > ZINC03858778-4551 $$$$ ZINC03858779 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0698 2.7161 2.0655 C 0 0 0 0 0 0 3.3224 1.5935 1.2351 O 0 0 0 0 0 0 2.2865 1.0874 0.4762 C 0 0 0 0 0 0 0.9787 1.6350 0.4687 C 0 0 0 0 0 0 -0.0434 1.0766 -0.3250 C 0 0 0 0 0 0 0.2548 -0.0420 -1.1282 C 0 0 0 0 0 0 1.5469 -0.5969 -1.1297 C 0 0 0 0 0 0 2.5724 -0.0391 -0.3279 C 0 0 0 0 0 0 3.8601 -0.5325 -0.2823 O 0 0 0 0 0 0 4.1701 -1.6871 -1.0473 C 0 0 0 0 0 0 5.5794 -2.0423 -0.8248 C 0 0 0 0 0 0 6.7514 -2.3239 -0.6289 C 0 0 0 0 0 0 -1.3814 1.6931 -0.2832 C 0 0 0 0 0 0 -2.6052 1.1153 -0.2810 C 0 0 0 0 0 0 -2.9707 -0.2885 -0.2056 C 0 0 0 0 0 0 -2.2677 -1.2898 -0.1125 O 0 0 0 0 0 0 -4.2972 -0.3150 -0.2270 N 0 0 0 0 0 0 -4.8463 0.9620 -0.2652 N 0 0 0 0 0 0 -3.8489 1.8644 -0.3025 C 0 0 0 0 0 0 -3.9790 3.0875 -0.3557 O 0 0 0 0 0 0 -6.2574 1.1675 -0.2871 C 0 0 0 0 0 0 -6.8451 2.3210 0.2862 C 0 0 0 0 0 0 -8.2429 2.4947 0.2711 C 0 0 0 0 0 0 -9.0691 1.5162 -0.3127 C 0 0 0 0 0 0 -8.4959 0.3643 -0.8809 C 0 0 0 0 0 0 -7.0991 0.1886 -0.8664 C 0 0 0 0 0 0 -9.6076 -0.9616 -1.6700 Br 0 0 0 0 0 0 2.3077 2.4950 2.8139 H 0 0 0 0 0 0 3.9841 2.9822 2.5957 H 0 0 0 0 0 0 2.7642 3.5842 1.4802 H 0 0 0 0 0 0 0.7344 2.4919 1.0764 H 0 0 0 0 0 0 -0.5026 -0.4834 -1.7583 H 0 0 0 0 0 0 1.7241 -1.4546 -1.7588 H 0 0 0 0 0 0 3.5552 -2.5367 -0.7470 H 0 0 0 0 0 0 4.0321 -1.5027 -2.1134 H 0 0 0 0 0 0 7.7759 -2.5588 -0.4486 H 0 0 0 0 0 0 -1.3629 2.7737 -0.3248 H 0 0 0 0 0 0 -4.9350 -1.0851 -0.1084 H 0 0 0 0 0 0 -6.2334 3.0842 0.7469 H 0 0 0 0 0 0 -8.6808 3.3804 0.7087 H 0 0 0 0 0 0 -10.1416 1.6469 -0.3266 H 0 0 0 0 0 0 -6.6896 -0.6999 -1.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858779 > 21.7182 > 8.02953e-05 > 1 > ZINC03858779-4552 $$$$ ZINC03858780 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.9024 7.1519 0.3280 C 0 0 0 0 0 0 5.8164 6.0784 0.4885 O 0 0 0 0 0 0 5.3439 4.7866 0.3743 C 0 0 0 0 0 0 3.9875 4.4674 0.1125 C 0 0 0 0 0 0 3.5598 3.1290 0.0030 C 0 0 0 0 0 0 4.5049 2.0974 0.1691 C 0 0 0 0 0 0 5.8538 2.3989 0.4274 C 0 0 0 0 0 0 6.2851 3.7439 0.5307 C 0 0 0 0 0 0 7.5914 4.1100 0.7825 O 0 0 0 0 0 0 8.5682 3.0883 0.9101 C 0 0 0 0 0 0 9.8791 3.7091 1.1508 C 0 0 0 0 0 0 10.9603 4.2406 1.3500 C 0 0 0 0 0 0 2.1364 2.8648 -0.2712 C 0 0 0 0 0 0 1.5651 1.9568 -1.0961 C 0 0 0 0 0 0 0.1351 1.7714 -1.2111 C 0 0 0 0 0 0 -0.7699 2.3555 -0.6212 O 0 0 0 0 0 0 -0.0393 0.8175 -2.1150 N 0 0 0 0 0 0 1.1694 0.3750 -2.6410 N 0 0 0 0 0 0 2.1798 1.0413 -2.0499 C 0 0 0 0 0 0 3.3737 0.8824 -2.2994 O 0 0 0 0 0 0 1.2172 -0.6481 -3.6333 C 0 0 0 0 0 0 2.2250 -0.6668 -4.6273 C 0 0 0 0 0 0 2.2412 -1.6752 -5.6108 C 0 0 0 0 0 0 1.2482 -2.6726 -5.6148 C 0 0 0 0 0 0 0.2393 -2.6601 -4.6347 C 0 0 0 0 0 0 0.2211 -1.6528 -3.6512 C 0 0 0 0 0 0 -1.1059 -4.0043 -4.6364 Br 0 0 0 0 0 0 4.4528 7.1476 -0.6658 H 0 0 0 0 0 0 4.1161 7.1225 1.0833 H 0 0 0 0 0 0 5.4348 8.0958 0.4440 H 0 0 0 0 0 0 3.2504 5.2445 -0.0143 H 0 0 0 0 0 0 4.2038 1.0624 0.1051 H 0 0 0 0 0 0 6.5393 1.5745 0.5427 H 0 0 0 0 0 0 8.3450 2.4321 1.7524 H 0 0 0 0 0 0 8.6378 2.4924 -0.0010 H 0 0 0 0 0 0 11.8982 4.7177 1.5230 H 0 0 0 0 0 0 1.4606 3.4521 0.3356 H 0 0 0 0 0 0 -0.8816 0.4469 -2.5238 H 0 0 0 0 0 0 2.9949 0.0921 -4.6499 H 0 0 0 0 0 0 3.0172 -1.6820 -6.3628 H 0 0 0 0 0 0 1.2583 -3.4479 -6.3674 H 0 0 0 0 0 0 -0.5582 -1.6783 -2.9047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 3 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858780 > 21.776 > 9.88727e-05 > 1 > ZINC03858780-4553 $$$$ ZINC03858785 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9368 1.4905 0.5209 C 0 0 0 0 0 0 2.2762 2.8449 0.3683 C 0 0 0 0 0 0 2.9882 4.0208 0.6764 C 0 0 0 0 0 0 2.3726 5.2789 0.5318 C 0 0 0 0 0 0 1.0375 5.3785 0.0852 C 0 0 0 0 0 0 0.3313 4.1943 -0.2363 C 0 0 0 0 0 0 0.9477 2.9365 -0.0918 C 0 0 0 0 0 0 0.4926 6.6843 -0.0544 N 0 0 0 0 0 0 -0.7934 7.0670 -0.1191 C 0 0 0 0 0 0 -1.7562 6.3032 -0.0406 O 0 0 0 0 0 0 -1.0232 8.5730 -0.2821 C 0 0 0 0 0 0 -2.4564 8.8951 -0.2059 N 0 0 0 0 0 0 -3.0664 9.2154 0.9535 C 0 0 0 0 0 0 -2.4503 9.2704 2.0181 O 0 0 0 0 0 0 -4.4956 9.5114 0.7641 C 0 0 0 0 0 0 -5.4196 9.7927 1.7105 C 0 0 0 0 0 0 -5.3177 9.7536 3.1800 C 0 0 0 0 0 0 -4.6819 8.6960 3.8683 C 0 0 0 0 0 0 -4.6136 8.6974 5.2750 C 0 0 0 0 0 0 -5.1862 9.7527 6.0097 C 0 0 0 0 0 0 -5.8299 10.8063 5.3326 C 0 0 0 0 0 0 -5.8956 10.8027 3.9262 C 0 0 0 0 0 0 -6.3931 11.8341 6.0296 O 0 0 0 0 0 0 -4.8468 9.5110 -0.9611 S 0 0 0 0 0 0 -3.2119 9.0509 -1.2912 C 0 0 0 0 0 0 -2.8108 8.9109 -2.4464 O 0 0 0 0 0 0 3.4216 1.2013 -0.4117 H 0 0 0 0 0 0 3.6900 1.5100 1.3091 H 0 0 0 0 0 0 2.2022 0.7267 0.7779 H 0 0 0 0 0 0 4.0094 3.9633 1.0245 H 0 0 0 0 0 0 2.9375 6.1666 0.7755 H 0 0 0 0 0 0 -0.6833 4.2255 -0.6042 H 0 0 0 0 0 0 0.3926 2.0435 -0.3401 H 0 0 0 0 0 0 1.1637 7.4344 -0.0569 H 0 0 0 0 0 0 -0.4638 9.1080 0.4871 H 0 0 0 0 0 0 -0.5983 8.8908 -1.2358 H 0 0 0 0 0 0 -6.4164 10.0066 1.3535 H 0 0 0 0 0 0 -4.2404 7.8738 3.3233 H 0 0 0 0 0 0 -4.1187 7.8864 5.7887 H 0 0 0 0 0 0 -5.1255 9.7410 7.0878 H 0 0 0 0 0 0 -6.3909 11.6188 3.4204 H 0 0 0 0 0 0 -6.2840 11.7613 6.9649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03858785 > -26.4526 > 9.26011e-05 > 1 > ZINC03858785-4554 $$$$ ZINC03858788 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.4894 -1.9026 -0.4227 C 0 0 0 0 0 0 6.1302 -1.2454 -0.3013 C 0 0 0 0 0 0 6.0231 0.0752 0.1779 C 0 0 0 0 0 0 4.7609 0.6888 0.2933 C 0 0 0 0 0 0 3.5879 -0.0121 -0.0770 C 0 0 0 0 0 0 3.7026 -1.3394 -0.5430 C 0 0 0 0 0 0 4.9651 -1.9523 -0.6582 C 0 0 0 0 0 0 2.2777 0.5296 0.0305 N 0 0 0 0 0 0 1.8913 1.8138 0.1102 C 0 0 0 0 0 0 2.6559 2.7780 0.0820 O 0 0 0 0 0 0 0.3805 2.0397 0.2299 C 0 0 0 0 0 0 0.0425 3.4567 0.0261 N 0 0 0 0 0 0 -0.2658 3.9610 -1.1865 C 0 0 0 0 0 0 -0.2318 3.2662 -2.2028 O 0 0 0 0 0 0 -0.6398 5.3832 -1.1175 C 0 0 0 0 0 0 -0.9490 6.2163 -2.1365 C 0 0 0 0 0 0 -1.1082 5.9536 -3.5798 C 0 0 0 0 0 0 -1.8476 4.8551 -4.0687 C 0 0 0 0 0 0 -1.9778 4.6397 -5.4535 C 0 0 0 0 0 0 -1.3774 5.5249 -6.3684 C 0 0 0 0 0 0 -0.6435 6.6408 -5.8989 C 0 0 0 0 0 0 -0.5231 6.8430 -4.5093 C 0 0 0 0 0 0 0.1832 7.9316 -4.0908 O 0 0 0 0 0 0 -0.0245 7.5684 -6.7124 O 0 0 0 0 0 0 -0.0975 7.3747 -8.1174 C 0 0 0 0 0 0 -0.5760 5.9036 0.5633 S 0 0 0 0 0 0 -0.1229 4.3042 1.0398 C 0 0 0 0 0 0 0.0030 4.0050 2.2272 O 0 0 0 0 0 0 7.7513 -2.4001 0.5113 H 0 0 0 0 0 0 7.4944 -2.6446 -1.2216 H 0 0 0 0 0 0 8.2594 -1.1637 -0.6464 H 0 0 0 0 0 0 6.9073 0.6265 0.4631 H 0 0 0 0 0 0 4.7178 1.6973 0.6764 H 0 0 0 0 0 0 2.8235 -1.9001 -0.8243 H 0 0 0 0 0 0 5.0343 -2.9673 -1.0219 H 0 0 0 0 0 0 1.5286 -0.1411 -0.0093 H 0 0 0 0 0 0 -0.1395 1.4114 -0.4951 H 0 0 0 0 0 0 0.0548 1.6944 1.2126 H 0 0 0 0 0 0 -1.1627 7.2405 -1.8678 H 0 0 0 0 0 0 -2.3206 4.1671 -3.3839 H 0 0 0 0 0 0 -2.5389 3.7896 -5.8134 H 0 0 0 0 0 0 -1.4966 5.3271 -7.4222 H 0 0 0 0 0 0 0.5157 8.3726 -4.8612 H 0 0 0 0 0 0 0.3574 6.4284 -8.4138 H 0 0 0 0 0 0 -1.1288 7.4069 -8.4712 H 0 0 0 0 0 0 0.4478 8.1734 -8.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858788 > -29.3063 > 8.58307e-05 > 1 > ZINC03858788-4555 $$$$ ZINC03858789 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.0972 13.7687 7.7876 C 0 0 0 0 0 0 2.2779 13.1856 6.6551 C 0 0 0 0 0 0 2.9191 12.5773 5.5579 C 0 0 0 0 0 0 2.1603 12.0350 4.5029 C 0 0 0 0 0 0 0.7460 12.0897 4.5368 C 0 0 0 0 0 0 0.1117 12.7134 5.6327 C 0 0 0 0 0 0 0.8712 13.2552 6.6874 C 0 0 0 0 0 0 -0.0884 11.5847 3.5023 N 0 0 0 0 0 0 0.1906 10.6794 2.5498 C 0 0 0 0 0 0 1.2696 10.0987 2.4299 O 0 0 0 0 0 0 -0.9542 10.3717 1.5785 C 0 0 0 0 0 0 -0.6125 9.2357 0.7085 N 0 0 0 0 0 0 -0.9263 7.9617 1.0210 C 0 0 0 0 0 0 -1.4918 7.6749 2.0764 O 0 0 0 0 0 0 -0.5258 7.0160 -0.0349 C 0 0 0 0 0 0 -0.6204 5.6665 -0.0312 C 0 0 0 0 0 0 -1.2339 4.7509 0.9473 C 0 0 0 0 0 0 -0.5285 3.5835 1.3070 C 0 0 0 0 0 0 -1.0774 2.6726 2.2283 C 0 0 0 0 0 0 -2.3364 2.9288 2.7972 C 0 0 0 0 0 0 -3.0612 4.0860 2.4571 C 0 0 0 0 0 0 -2.5060 4.9877 1.5162 C 0 0 0 0 0 0 -4.2846 4.2539 3.0729 O 0 0 0 0 0 0 -4.9308 5.5097 2.9217 C 0 0 0 0 0 0 -2.8793 2.0608 3.6927 O 0 0 0 0 0 0 0.1827 7.9248 -1.3665 S 0 0 0 0 0 0 -0.0937 9.3997 -0.5068 C 0 0 0 0 0 0 0.1603 10.4909 -1.0161 O 0 0 0 0 0 0 3.3465 14.8085 7.5750 H 0 0 0 0 0 0 2.5461 13.7318 8.7277 H 0 0 0 0 0 0 4.0258 13.2129 7.9214 H 0 0 0 0 0 0 3.9973 12.5242 5.5160 H 0 0 0 0 0 0 2.6876 11.5885 3.6733 H 0 0 0 0 0 0 -0.9653 12.7768 5.6803 H 0 0 0 0 0 0 0.3686 13.7240 7.5210 H 0 0 0 0 0 0 -1.0385 11.9161 3.5144 H 0 0 0 0 0 0 -1.1640 11.2674 0.9914 H 0 0 0 0 0 0 -1.8634 10.1656 2.1456 H 0 0 0 0 0 0 -0.2436 5.1642 -0.9103 H 0 0 0 0 0 0 0.4433 3.3802 0.8809 H 0 0 0 0 0 0 -0.5333 1.7810 2.5031 H 0 0 0 0 0 0 -3.0489 5.8698 1.2179 H 0 0 0 0 0 0 -5.8209 5.5353 3.5501 H 0 0 0 0 0 0 -5.2507 5.6700 1.8914 H 0 0 0 0 0 0 -4.2846 6.3329 3.2313 H 0 0 0 0 0 0 -3.7145 2.4112 3.9722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858789 > -30.8478 > 0.000100715 > 1 > ZINC03858789-4556 $$$$ ZINC03858798 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2923 -8.2829 8.2478 C 0 0 0 0 0 0 3.1665 -7.7954 6.8034 C 0 0 0 0 0 0 1.9210 -7.1280 6.6645 O 0 0 0 0 0 0 1.5996 -6.5894 5.4378 C 0 0 0 0 0 0 0.3672 -5.9158 5.3407 C 0 0 0 0 0 0 -0.0469 -5.3325 4.1283 C 0 0 0 0 0 0 0.7783 -5.4086 2.9820 C 0 0 0 0 0 0 2.0076 -6.0940 3.0718 C 0 0 0 0 0 0 2.4197 -6.6757 4.2864 C 0 0 0 0 0 0 0.4221 -4.8662 1.7173 N 0 0 0 0 0 0 -0.4586 -3.8931 1.4303 C 0 0 0 0 0 0 -1.1129 -3.2737 2.2690 O 0 0 0 0 0 0 -0.6101 -3.5572 -0.0571 C 0 0 0 0 0 0 -1.3801 -2.3168 -0.2370 N 0 0 0 0 0 0 -0.7946 -1.1038 -0.3082 C 0 0 0 0 0 0 0.4236 -0.9662 -0.1940 O 0 0 0 0 0 0 -1.7725 -0.0277 -0.5417 C 0 0 0 0 0 0 -1.5533 1.3060 -0.5954 C 0 0 0 0 0 0 -0.2967 2.0753 -0.5504 C 0 0 0 0 0 0 -0.2468 3.2323 0.2561 C 0 0 0 0 0 0 0.9257 4.0098 0.3231 C 0 0 0 0 0 0 2.0615 3.6364 -0.4190 C 0 0 0 0 0 0 2.0229 2.4868 -1.2280 C 0 0 0 0 0 0 0.8461 1.7146 -1.2997 C 0 0 0 0 0 0 3.1293 2.1282 -1.9395 O 0 0 0 0 0 0 -3.3729 -0.7451 -0.7008 S 0 0 0 0 0 0 -2.6897 -2.3182 -0.4778 C 0 0 0 0 0 0 -3.3829 -3.3315 -0.5630 O 0 0 0 0 0 0 3.2500 -7.4465 8.9458 H 0 0 0 0 0 0 2.4836 -8.9695 8.4989 H 0 0 0 0 0 0 4.2367 -8.8039 8.4042 H 0 0 0 0 0 0 3.2203 -8.6468 6.1231 H 0 0 0 0 0 0 3.9899 -7.1179 6.5720 H 0 0 0 0 0 0 -0.2710 -5.8471 6.2093 H 0 0 0 0 0 0 -1.0064 -4.8381 4.1014 H 0 0 0 0 0 0 2.6541 -6.1744 2.2105 H 0 0 0 0 0 0 3.3711 -7.1837 4.3084 H 0 0 0 0 0 0 0.9391 -5.2228 0.9308 H 0 0 0 0 0 0 -1.0948 -4.3981 -0.5560 H 0 0 0 0 0 0 0.3776 -3.4681 -0.5123 H 0 0 0 0 0 0 -2.4260 1.9215 -0.7585 H 0 0 0 0 0 0 -1.1102 3.5287 0.8347 H 0 0 0 0 0 0 0.9565 4.8914 0.9462 H 0 0 0 0 0 0 2.9634 4.2290 -0.3656 H 0 0 0 0 0 0 0.8177 0.8431 -1.9356 H 0 0 0 0 0 0 3.0608 1.2688 -2.3254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858798 > -27.0224 > 7.68149e-05 > 1 > ZINC03858798-4557 $$$$ ZINC03858799 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.1402 -0.0012 1.1209 C 0 0 0 0 0 0 -2.8015 -0.1234 0.6636 O 0 0 0 0 0 0 -2.2920 -1.3888 0.4728 C 0 0 0 0 0 0 -3.0198 -2.5842 0.6888 C 0 0 0 0 0 0 -2.4157 -3.8371 0.4670 C 0 0 0 0 0 0 -1.0758 -3.9243 0.0357 C 0 0 0 0 0 0 -0.3522 -2.7305 -0.1923 C 0 0 0 0 0 0 -0.9588 -1.4796 0.0295 C 0 0 0 0 0 0 -0.5424 -5.2235 -0.1841 N 0 0 0 0 0 0 0.7414 -5.6154 -0.2343 C 0 0 0 0 0 0 1.7067 -4.8689 -0.0679 O 0 0 0 0 0 0 0.9647 -7.1091 -0.4934 C 0 0 0 0 0 0 2.3965 -7.4409 -0.4359 N 0 0 0 0 0 0 3.0104 -7.7936 0.7116 C 0 0 0 0 0 0 2.3970 -7.8829 1.7757 O 0 0 0 0 0 0 4.4419 -8.0717 0.5114 C 0 0 0 0 0 0 5.3747 -8.3473 1.4514 C 0 0 0 0 0 0 5.2773 -8.3122 2.9218 C 0 0 0 0 0 0 5.8867 -9.3444 3.6653 C 0 0 0 0 0 0 5.8198 -9.3458 5.0710 C 0 0 0 0 0 0 5.1386 -8.3137 5.7388 C 0 0 0 0 0 0 4.5223 -7.2715 5.0217 C 0 0 0 0 0 0 4.6092 -7.2724 3.6082 C 0 0 0 0 0 0 3.8717 -6.3073 5.7641 O 0 0 0 0 0 0 3.0909 -5.3496 5.0619 C 0 0 0 0 0 0 5.0598 -8.3034 7.0967 O 0 0 0 0 0 0 4.7835 -8.0398 -1.2155 S 0 0 0 0 0 0 3.1485 -7.5649 -1.5274 C 0 0 0 0 0 0 2.7448 -7.3859 -2.6760 O 0 0 0 0 0 0 -4.8451 -0.4353 0.4107 H 0 0 0 0 0 0 -4.2727 -0.4710 2.0965 H 0 0 0 0 0 0 -4.3886 1.0547 1.2276 H 0 0 0 0 0 0 -4.0448 -2.5674 1.0247 H 0 0 0 0 0 0 -2.9948 -4.7320 0.6407 H 0 0 0 0 0 0 0.6679 -2.7469 -0.5456 H 0 0 0 0 0 0 -0.3938 -0.5759 -0.1454 H 0 0 0 0 0 0 -1.2202 -5.9637 -0.2634 H 0 0 0 0 0 0 0.4040 -7.6897 0.2410 H 0 0 0 0 0 0 0.5385 -7.3641 -1.4651 H 0 0 0 0 0 0 6.3733 -8.5426 1.0885 H 0 0 0 0 0 0 6.4070 -10.1459 3.1616 H 0 0 0 0 0 0 6.2855 -10.1383 5.6380 H 0 0 0 0 0 0 4.1646 -6.4759 3.0330 H 0 0 0 0 0 0 3.7158 -4.7007 4.4470 H 0 0 0 0 0 0 2.3397 -5.8288 4.4314 H 0 0 0 0 0 0 2.5652 -4.7175 5.7773 H 0 0 0 0 0 0 4.5592 -7.5406 7.3541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03858799 > -31.7416 > 8.34104e-05 > 1 > ZINC03858799-4558 $$$$ ZINC03858800 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.0917 0.0644 1.1698 C 0 0 0 0 0 0 -2.7840 -0.0700 0.6334 O 0 0 0 0 0 0 -2.2693 -1.3389 0.4838 C 0 0 0 0 0 0 -2.9651 -2.5274 0.8137 C 0 0 0 0 0 0 -2.3585 -3.7846 0.6263 C 0 0 0 0 0 0 -1.0472 -3.8828 0.1165 C 0 0 0 0 0 0 -0.3562 -2.6966 -0.2246 C 0 0 0 0 0 0 -0.9653 -1.4414 -0.0368 C 0 0 0 0 0 0 -0.5110 -5.1871 -0.0627 N 0 0 0 0 0 0 0.7718 -5.5686 -0.1783 C 0 0 0 0 0 0 1.7359 -4.8049 -0.1209 O 0 0 0 0 0 0 0.9964 -7.0717 -0.3726 C 0 0 0 0 0 0 2.4309 -7.3951 -0.3371 N 0 0 0 0 0 0 3.0698 -7.7304 0.8023 C 0 0 0 0 0 0 2.4806 -7.7976 1.8814 O 0 0 0 0 0 0 4.4934 -8.0254 0.5729 C 0 0 0 0 0 0 5.4404 -8.3202 1.4919 C 0 0 0 0 0 0 5.3751 -8.3004 2.9639 C 0 0 0 0 0 0 4.7601 -7.2500 3.6815 C 0 0 0 0 0 0 4.7270 -7.2695 5.0893 C 0 0 0 0 0 0 5.3143 -8.3360 5.7957 C 0 0 0 0 0 0 5.9374 -9.3826 5.0891 C 0 0 0 0 0 0 5.9680 -9.3609 3.6817 C 0 0 0 0 0 0 6.5144 -10.4212 5.7584 O 0 0 0 0 0 0 4.8009 -8.0024 -1.1605 S 0 0 0 0 0 0 3.1586 -7.5370 -1.4431 C 0 0 0 0 0 0 2.7283 -7.3817 -2.5858 O 0 0 0 0 0 0 -4.8350 -0.4175 0.5332 H 0 0 0 0 0 0 -4.1540 -0.3495 2.1771 H 0 0 0 0 0 0 -4.3477 1.1220 1.2320 H 0 0 0 0 0 0 -3.9672 -2.5020 1.2125 H 0 0 0 0 0 0 -2.9126 -4.6740 0.8875 H 0 0 0 0 0 0 0.6402 -2.7228 -0.6396 H 0 0 0 0 0 0 -0.4249 -0.5437 -0.2984 H 0 0 0 0 0 0 -1.1816 -5.9377 -0.0521 H 0 0 0 0 0 0 0.4563 -7.6201 0.4009 H 0 0 0 0 0 0 0.5478 -7.3728 -1.3207 H 0 0 0 0 0 0 6.4277 -8.5304 1.1074 H 0 0 0 0 0 0 4.3081 -6.4193 3.1584 H 0 0 0 0 0 0 4.2480 -6.4636 5.6258 H 0 0 0 0 0 0 5.2808 -8.3381 6.8751 H 0 0 0 0 0 0 6.4479 -10.1717 3.1531 H 0 0 0 0 0 0 6.4308 -10.3593 6.6971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03858800 > -26.0314 > 5.54614e-05 > 1 > ZINC03858800-4559 $$$$ ZINC03858801 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.8659 -0.0800 1.5754 C 0 0 0 0 0 0 -2.7144 -0.1975 0.7531 O 0 0 0 0 0 0 -2.1890 -1.4537 0.5455 C 0 0 0 0 0 0 -2.7421 -2.6476 1.0693 C 0 0 0 0 0 0 -2.1364 -3.8911 0.8037 C 0 0 0 0 0 0 -0.9656 -3.9688 0.0215 C 0 0 0 0 0 0 -0.4193 -2.7784 -0.5122 C 0 0 0 0 0 0 -1.0277 -1.5370 -0.2462 C 0 0 0 0 0 0 -0.4238 -5.2598 -0.2220 N 0 0 0 0 0 0 0.8286 -5.5983 -0.5700 C 0 0 0 0 0 0 1.7530 -4.7988 -0.7157 O 0 0 0 0 0 0 1.0805 -7.0955 -0.7715 C 0 0 0 0 0 0 2.5095 -7.4016 -0.6080 N 0 0 0 0 0 0 3.0471 -7.7100 0.5895 C 0 0 0 0 0 0 2.3640 -7.7720 1.6118 O 0 0 0 0 0 0 4.4881 -7.9910 0.4947 C 0 0 0 0 0 0 5.3460 -8.2629 1.5036 C 0 0 0 0 0 0 5.1301 -8.2191 2.9600 C 0 0 0 0 0 0 5.6035 -9.2868 3.7505 C 0 0 0 0 0 0 5.4302 -9.2806 5.1489 C 0 0 0 0 0 0 4.7832 -8.1928 5.7837 C 0 0 0 0 0 0 4.3224 -7.1244 4.9914 C 0 0 0 0 0 0 4.4909 -7.1316 3.5947 C 0 0 0 0 0 0 3.7128 -6.0760 5.6094 O 0 0 0 0 0 0 4.5685 -8.0924 7.1430 O 0 0 0 0 0 0 5.0102 -9.1615 7.9667 C 0 0 0 0 0 0 4.9520 -7.9891 -1.2034 S 0 0 0 0 0 0 3.3349 -7.5553 -1.6420 C 0 0 0 0 0 0 3.0070 -7.4377 -2.8224 O 0 0 0 0 0 0 -4.1453 0.9705 1.6547 H 0 0 0 0 0 0 -4.7155 -0.6156 1.1499 H 0 0 0 0 0 0 -3.6743 -0.4471 2.5846 H 0 0 0 0 0 0 -3.6321 -2.6370 1.6789 H 0 0 0 0 0 0 -2.5784 -4.7852 1.2177 H 0 0 0 0 0 0 0.4631 -2.7929 -1.1344 H 0 0 0 0 0 0 -0.5976 -0.6354 -0.6565 H 0 0 0 0 0 0 -1.0445 -6.0328 -0.0479 H 0 0 0 0 0 0 0.4803 -7.6734 -0.0667 H 0 0 0 0 0 0 0.7245 -7.3729 -1.7649 H 0 0 0 0 0 0 6.3686 -8.4657 1.2212 H 0 0 0 0 0 0 6.1003 -10.1253 3.2841 H 0 0 0 0 0 0 5.8038 -10.1216 5.7117 H 0 0 0 0 0 0 4.1268 -6.2936 3.0184 H 0 0 0 0 0 0 3.6766 -6.2579 6.5384 H 0 0 0 0 0 0 4.7641 -8.9414 9.0055 H 0 0 0 0 0 0 4.5172 -10.0981 7.7028 H 0 0 0 0 0 0 6.0915 -9.2917 7.9050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03858801 > -28.0429 > 0.000147168 > 1 > ZINC03858801-4560 $$$$ ZINC03858804 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.2140 -2.7794 1.7544 C 0 0 0 0 0 0 -3.1574 -4.0155 1.0816 C 0 0 0 0 0 0 -2.1725 -4.2338 0.1003 C 0 0 0 0 0 0 -1.2548 -3.2111 -0.1974 C 0 0 0 0 0 0 -1.2887 -1.9484 0.4656 C 0 0 0 0 0 0 -2.2889 -1.7592 1.4488 C 0 0 0 0 0 0 -0.2240 -1.1498 -0.0770 C 0 0 0 0 0 0 0.4252 -1.9042 -1.0205 C 0 0 0 0 0 0 -0.2022 -3.1387 -1.0895 N 0 0 0 0 0 0 0.0976 -3.8761 -1.7093 H 0 0 0 0 0 0 0.0734 0.2255 0.3648 C 0 0 0 0 0 0 1.2248 0.9361 0.3807 C 0 0 0 0 0 0 2.5912 0.4875 0.0619 C 0 0 0 0 0 0 2.9402 -0.6670 -0.1855 O 0 0 0 0 0 0 3.4814 1.5004 0.1026 N 0 0 0 0 0 0 2.9899 2.6530 0.5516 C 0 0 0 0 0 0 3.6610 3.6648 0.7547 O 0 0 0 0 0 0 1.2909 2.6264 0.8710 S 0 0 0 0 0 0 4.9173 1.3043 -0.1511 C 0 0 0 0 0 0 5.2484 1.5353 -1.6289 C 0 0 0 0 0 0 4.3536 1.8290 -2.4219 O 0 0 0 0 0 0 6.5396 1.3749 -1.9628 N 0 0 0 0 0 0 7.1644 1.5195 -3.2323 C 0 0 0 0 0 0 6.6113 2.2912 -4.2953 C 0 0 0 0 0 0 7.2878 2.4164 -5.5300 C 0 0 0 0 0 0 8.5218 1.7651 -5.6714 C 0 0 0 0 0 0 9.0696 1.0266 -4.6448 C 0 0 0 0 0 0 8.4196 0.8860 -3.4086 C 0 0 0 0 0 0 10.2617 0.5119 -5.0403 O 0 0 0 0 0 0 10.4488 0.9500 -6.3621 C 0 0 0 0 0 0 9.3512 1.7384 -6.7447 O 0 0 0 0 0 0 -3.9702 -2.6134 2.5092 H 0 0 0 0 0 0 -3.8684 -4.7945 1.3197 H 0 0 0 0 0 0 -2.1237 -5.1796 -0.4170 H 0 0 0 0 0 0 -2.3411 -0.8176 1.9727 H 0 0 0 0 0 0 1.2719 -1.6725 -1.6531 H 0 0 0 0 0 0 -0.8113 0.7693 0.6614 H 0 0 0 0 0 0 5.5186 1.9837 0.4556 H 0 0 0 0 0 0 5.2297 0.2977 0.1315 H 0 0 0 0 0 0 7.1386 1.0592 -1.2173 H 0 0 0 0 0 0 5.6685 2.8054 -4.1826 H 0 0 0 0 0 0 6.8711 2.9978 -6.3387 H 0 0 0 0 0 0 8.8771 0.2998 -2.6260 H 0 0 0 0 0 0 10.5284 0.0881 -7.0258 H 0 0 0 0 0 0 11.3634 1.5406 -6.4267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03858804 > -7.05124 > 7.64395e-05 > 1 > ZINC03858804-4561 $$$$ ZINC03858806 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.1958 3.5075 3.7179 C 0 0 0 0 0 0 5.5235 2.9032 2.3926 C 0 0 0 0 0 0 4.7106 2.6310 1.3242 C 0 0 0 0 0 0 5.5158 2.0684 0.2733 C 0 0 0 0 0 0 5.2898 1.6286 -1.0532 C 0 0 0 0 0 0 6.3397 1.1073 -1.8369 C 0 0 0 0 0 0 7.6404 1.0069 -1.3080 C 0 0 0 0 0 0 7.8982 1.4469 0.0039 C 0 0 0 0 0 0 6.8474 1.9748 0.7750 C 0 0 0 0 0 0 6.8050 2.4921 2.0580 N 0 0 0 0 0 0 7.5947 2.5669 2.6804 H 0 0 0 0 0 0 3.2710 2.9170 1.2580 C 0 0 0 0 0 0 2.2693 2.0519 0.9905 C 0 0 0 0 0 0 2.3762 0.5935 0.8392 C 0 0 0 0 0 0 3.3870 -0.0868 1.0309 O 0 0 0 0 0 0 1.2124 0.0318 0.4528 N 0 0 0 0 0 0 0.1792 0.8736 0.4214 C 0 0 0 0 0 0 -0.9822 0.5491 0.1836 O 0 0 0 0 0 0 0.5856 2.5179 0.7875 S 0 0 0 0 0 0 1.0690 -1.4218 0.2737 C 0 0 0 0 0 0 1.6085 -1.8365 -1.0945 C 0 0 0 0 0 0 0.8298 -1.9839 -2.0312 O 0 0 0 0 0 0 2.9435 -1.9696 -1.1711 N 0 0 0 0 0 0 3.7640 -2.3151 -2.2780 C 0 0 0 0 0 0 3.2717 -2.9272 -3.4668 C 0 0 0 0 0 0 4.1446 -3.2458 -4.5321 C 0 0 0 0 0 0 5.5062 -2.9456 -4.3783 C 0 0 0 0 0 0 5.9918 -2.3647 -3.2266 C 0 0 0 0 0 0 5.1481 -2.0426 -2.1523 C 0 0 0 0 0 0 7.3321 -2.1811 -3.3394 O 0 0 0 0 0 0 7.6805 -2.6728 -4.6081 C 0 0 0 0 0 0 6.5256 -3.1486 -5.2503 O 0 0 0 0 0 0 4.3010 3.0493 4.1403 H 0 0 0 0 0 0 6.0076 3.3707 4.4325 H 0 0 0 0 0 0 5.0100 4.5772 3.6186 H 0 0 0 0 0 0 4.2972 1.6904 -1.4703 H 0 0 0 0 0 0 6.1444 0.7683 -2.8455 H 0 0 0 0 0 0 8.4367 0.5931 -1.9115 H 0 0 0 0 0 0 8.8958 1.3793 0.4097 H 0 0 0 0 0 0 3.0182 3.9629 1.3484 H 0 0 0 0 0 0 1.5929 -1.9658 1.0614 H 0 0 0 0 0 0 0.0267 -1.7384 0.3448 H 0 0 0 0 0 0 3.4374 -1.6884 -0.3317 H 0 0 0 0 0 0 2.2252 -3.1654 -3.5835 H 0 0 0 0 0 0 3.7764 -3.7055 -5.4369 H 0 0 0 0 0 0 5.5576 -1.5835 -1.2637 H 0 0 0 0 0 0 8.1254 -1.8729 -5.2013 H 0 0 0 0 0 0 8.3998 -3.4855 -4.5005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03858806 > -10.4323 > 0.000175034 > 1 > ZINC03858806-4562 $$$$ ZINC03858807 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -9.9573 1.3549 0.6248 C 0 0 0 0 0 0 -9.6962 2.5755 -0.1965 C 0 0 0 0 0 0 -8.6478 2.9042 -1.0217 C 0 0 0 0 0 0 -8.9303 4.1767 -1.6225 C 0 0 0 0 0 0 -8.2708 5.0253 -2.5424 C 0 0 0 0 0 0 -8.8377 6.2567 -2.9323 C 0 0 0 0 0 0 -10.0790 6.6663 -2.4074 C 0 0 0 0 0 0 -10.7572 5.8426 -1.4894 C 0 0 0 0 0 0 -10.1843 4.6166 -1.1075 C 0 0 0 0 0 0 -10.6078 3.6195 -0.2477 N 0 0 0 0 0 0 -11.4726 3.6287 0.2709 H 0 0 0 0 0 0 -7.4345 2.1214 -1.2945 C 0 0 0 0 0 0 -6.5982 1.5896 -0.3803 C 0 0 0 0 0 0 -5.4311 0.7808 -0.7400 C 0 0 0 0 0 0 -5.1445 0.4305 -1.8865 O 0 0 0 0 0 0 -4.7005 0.4307 0.3374 N 0 0 0 0 0 0 -5.2243 0.8030 1.5048 C 0 0 0 0 0 0 -4.7663 0.4884 2.6034 O 0 0 0 0 0 0 -6.6599 1.7627 1.3730 S 0 0 0 0 0 0 -3.5149 -0.4339 0.2439 C 0 0 0 0 0 0 -2.2361 0.4007 0.1182 C 0 0 0 0 0 0 -2.3038 1.6289 0.0794 O 0 0 0 0 0 0 -1.0910 -0.3005 0.0755 N 0 0 0 0 0 0 0.2458 0.1699 -0.0474 C 0 0 0 0 0 0 1.2808 -0.7193 0.3474 C 0 0 0 0 0 0 2.6407 -0.3488 0.2432 C 0 0 0 0 0 0 2.9350 0.9222 -0.2710 C 0 0 0 0 0 0 1.9397 1.7894 -0.6681 C 0 0 0 0 0 0 0.5812 1.4471 -0.5749 C 0 0 0 0 0 0 2.4970 2.9371 -1.1318 O 0 0 0 0 0 0 3.8853 2.7690 -1.0057 C 0 0 0 0 0 0 4.1477 1.4974 -0.4693 O 0 0 0 0 0 0 -9.7236 1.5345 1.6744 H 0 0 0 0 0 0 -11.0032 1.0547 0.5590 H 0 0 0 0 0 0 -9.3549 0.5135 0.2822 H 0 0 0 0 0 0 -7.3171 4.7217 -2.9468 H 0 0 0 0 0 0 -8.3161 6.8905 -3.6363 H 0 0 0 0 0 0 -10.5082 7.6117 -2.7094 H 0 0 0 0 0 0 -11.7083 6.1529 -1.0850 H 0 0 0 0 0 0 -7.2395 1.9305 -2.3415 H 0 0 0 0 0 0 -3.5871 -1.1019 -0.6160 H 0 0 0 0 0 0 -3.4345 -1.0794 1.1201 H 0 0 0 0 0 0 -1.1932 -1.2950 0.1937 H 0 0 0 0 0 0 1.0406 -1.6954 0.7425 H 0 0 0 0 0 0 3.4311 -1.0186 0.5472 H 0 0 0 0 0 0 -0.1634 2.1531 -0.9100 H 0 0 0 0 0 0 4.3548 2.8578 -1.9860 H 0 0 0 0 0 0 4.2867 3.5362 -0.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03858807 > -12.266 > 9.43154e-05 > 1 > ZINC03858807-4563 $$$$ ZINC03858808 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7473 3.9486 -1.0816 C 0 0 0 0 0 0 3.3610 2.7639 -0.3521 C 0 0 0 0 0 0 4.7555 2.5691 -0.4290 C 0 0 0 0 0 0 5.3582 1.4705 0.2096 C 0 0 0 0 0 0 4.5694 0.5550 0.9285 C 0 0 0 0 0 0 3.1742 0.7366 1.0203 C 0 0 0 0 0 0 2.5672 1.8523 0.3931 C 0 0 0 0 0 0 1.1594 1.9926 0.4629 N 0 0 0 0 0 0 0.4999 2.9639 1.1090 C 0 0 0 0 0 0 1.0541 3.8640 1.7405 O 0 0 0 0 0 0 -1.0276 2.9127 1.0259 C 0 0 0 0 0 0 -1.5954 4.2501 1.2508 N 0 0 0 0 0 0 -1.7072 5.1593 0.2608 C 0 0 0 0 0 0 -1.2993 4.9301 -0.8788 O 0 0 0 0 0 0 -2.3537 6.4000 0.7167 C 0 0 0 0 0 0 -2.5737 7.5294 0.0072 C 0 0 0 0 0 0 -2.3403 7.8154 -1.4215 C 0 0 0 0 0 0 -2.7731 6.9334 -2.4367 C 0 0 0 0 0 0 -2.5400 7.2298 -3.7924 C 0 0 0 0 0 0 -1.8791 8.4191 -4.1487 C 0 0 0 0 0 0 -1.4556 9.3137 -3.1481 C 0 0 0 0 0 0 -1.6889 9.0158 -1.7901 C 0 0 0 0 0 0 -1.2787 9.8946 -0.8290 O 0 0 0 0 0 0 -3.0716 6.1394 -5.0180 Cl 0 0 0 0 0 0 -2.7714 6.2277 2.4185 S 0 0 0 0 0 0 -2.1382 4.6174 2.4098 C 0 0 0 0 0 0 -2.2231 3.8947 3.4025 O 0 0 0 0 0 0 2.3465 -0.2608 1.8124 C 0 0 0 0 0 0 2.5098 4.7434 -0.3741 H 0 0 0 0 0 0 3.4319 4.3540 -1.8263 H 0 0 0 0 0 0 1.8304 3.6622 -1.5970 H 0 0 0 0 0 0 5.3714 3.2623 -0.9831 H 0 0 0 0 0 0 6.4274 1.3293 0.1458 H 0 0 0 0 0 0 5.0444 -0.2856 1.4129 H 0 0 0 0 0 0 0.6145 1.2529 0.0527 H 0 0 0 0 0 0 -1.3344 2.5320 0.0503 H 0 0 0 0 0 0 -1.3891 2.1915 1.7604 H 0 0 0 0 0 0 -3.0348 8.3496 0.5378 H 0 0 0 0 0 0 -3.2857 6.0179 -2.1833 H 0 0 0 0 0 0 -1.7017 8.6442 -5.1900 H 0 0 0 0 0 0 -0.9543 10.2257 -3.4358 H 0 0 0 0 0 0 -0.7900 10.6300 -1.1648 H 0 0 0 0 0 0 1.6389 -0.7730 1.1607 H 0 0 0 0 0 0 2.9757 -1.0145 2.2861 H 0 0 0 0 0 0 1.7900 0.2506 2.5986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03858808 > -36.514 > 7.25729e-05 > 1 > ZINC03858808-4564 $$$$ ZINC03858810 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.3628 -2.2941 10.3258 C 0 0 0 0 0 0 8.2488 -2.6660 9.3415 C 0 0 0 0 0 0 7.7477 -1.4606 8.5703 C 0 0 0 0 0 0 8.3458 -1.1044 7.3452 C 0 0 0 0 0 0 7.8840 0.0158 6.6278 C 0 0 0 0 0 0 6.8101 0.7918 7.1267 C 0 0 0 0 0 0 6.2257 0.4375 8.3616 C 0 0 0 0 0 0 6.6881 -0.6831 9.0780 C 0 0 0 0 0 0 6.3024 1.9479 6.4732 N 0 0 0 0 0 0 6.4099 2.3124 5.1847 C 0 0 0 0 0 0 6.9813 1.6534 4.3159 O 0 0 0 0 0 0 5.7445 3.6436 4.8194 C 0 0 0 0 0 0 5.6860 3.8168 3.3598 N 0 0 0 0 0 0 4.6313 3.4112 2.6234 C 0 0 0 0 0 0 3.6707 2.8333 3.1323 O 0 0 0 0 0 0 4.7857 3.7502 1.1988 C 0 0 0 0 0 0 3.9583 3.4449 0.1735 C 0 0 0 0 0 0 2.6337 2.8010 0.1768 C 0 0 0 0 0 0 1.6054 3.1866 1.0654 C 0 0 0 0 0 0 0.3491 2.5511 1.0278 C 0 0 0 0 0 0 0.1065 1.5283 0.0911 C 0 0 0 0 0 0 1.1199 1.1461 -0.8059 C 0 0 0 0 0 0 2.3761 1.7811 -0.7634 C 0 0 0 0 0 0 -1.1047 0.9053 0.0432 O 0 0 0 0 0 0 6.3038 4.6166 0.9857 S 0 0 0 0 0 0 6.6044 4.5059 2.6854 C 0 0 0 0 0 0 7.5840 5.0492 3.1952 O 0 0 0 0 0 0 9.7116 -3.1716 10.8703 H 0 0 0 0 0 0 10.2182 -1.8625 9.8051 H 0 0 0 0 0 0 9.0140 -1.5640 11.0566 H 0 0 0 0 0 0 7.4156 -3.1233 9.8767 H 0 0 0 0 0 0 8.6090 -3.4185 8.6386 H 0 0 0 0 0 0 9.1657 -1.6861 6.9495 H 0 0 0 0 0 0 8.3759 0.2650 5.6995 H 0 0 0 0 0 0 5.4113 1.0173 8.7699 H 0 0 0 0 0 0 6.2272 -0.9431 10.0198 H 0 0 0 0 0 0 5.7388 2.5545 7.0451 H 0 0 0 0 0 0 6.3047 4.4532 5.2901 H 0 0 0 0 0 0 4.7437 3.6806 5.2527 H 0 0 0 0 0 0 4.2729 3.7757 -0.8055 H 0 0 0 0 0 0 1.7723 3.9732 1.7860 H 0 0 0 0 0 0 -0.4178 2.8582 1.7229 H 0 0 0 0 0 0 0.9345 0.3622 -1.5256 H 0 0 0 0 0 0 3.1453 1.4731 -1.4563 H 0 0 0 0 0 0 -1.7041 1.1919 0.7143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03858810 > -30.881 > 6.85104e-05 > 1 > ZINC03858810-4565 $$$$ ZINC03858859 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.9462 1.4080 -2.0533 C 0 0 0 0 0 0 -2.3488 0.3626 -1.1322 C 0 0 0 0 0 0 -1.2608 -0.3795 -1.3933 C 0 0 0 0 0 0 -0.5080 -0.3176 -2.5499 N 0 0 0 0 0 0 0.6858 -1.0128 -2.6837 N 0 0 0 0 0 0 1.5691 -0.7001 -3.6355 C 0 0 0 0 0 0 1.3422 0.1714 -4.4748 O 0 0 0 0 0 0 2.9077 -1.4469 -3.6341 C 0 0 0 0 0 0 3.8088 -1.1256 -2.5236 N 0 0 0 0 0 0 4.7556 -0.1681 -2.6863 C 0 0 0 0 0 0 4.4408 1.0914 -3.2483 C 0 0 0 0 0 0 5.4313 2.0797 -3.4017 C 0 0 0 0 0 0 6.7579 1.8277 -2.9991 C 0 0 0 0 0 0 7.0861 0.5713 -2.4454 C 0 0 0 0 0 0 6.0922 -0.4147 -2.2981 C 0 0 0 0 0 0 8.6999 0.2204 -1.9383 Cl 0 0 0 0 0 0 7.8164 2.9020 -3.1655 C 0 0 0 0 0 0 3.5967 -2.0424 -1.0515 S 0 0 0 0 0 0 4.7387 -2.9646 -0.9828 O 0 0 0 0 0 0 2.2177 -2.5560 -1.0655 O 0 0 0 0 0 0 3.7376 -0.7934 0.2261 C 0 0 0 0 0 0 2.6702 0.1027 0.4329 C 0 0 0 0 0 0 2.7829 1.1042 1.4181 C 0 0 0 0 0 0 3.9599 1.2048 2.1880 C 0 0 0 0 0 0 5.0260 0.3066 1.9759 C 0 0 0 0 0 0 4.9163 -0.6965 0.9918 C 0 0 0 0 0 0 -2.3924 1.5082 -2.9863 H 0 0 0 0 0 0 -3.9749 1.1428 -2.2982 H 0 0 0 0 0 0 -2.9542 2.3793 -1.5584 H 0 0 0 0 0 0 -2.8607 0.2204 -0.1904 H 0 0 0 0 0 0 -0.9074 -1.1070 -0.6743 H 0 0 0 0 0 0 -0.6971 0.3699 -3.2726 H 0 0 0 0 0 0 0.8977 -1.7210 -1.9826 H 0 0 0 0 0 0 3.4113 -1.2542 -4.5824 H 0 0 0 0 0 0 2.7061 -2.5189 -3.6316 H 0 0 0 0 0 0 3.4346 1.3308 -3.5566 H 0 0 0 0 0 0 5.1616 3.0348 -3.8287 H 0 0 0 0 0 0 6.3798 -1.3704 -1.8870 H 0 0 0 0 0 0 8.6185 2.5460 -3.8128 H 0 0 0 0 0 0 7.4026 3.8085 -3.6075 H 0 0 0 0 0 0 8.2466 3.1631 -2.1982 H 0 0 0 0 0 0 1.7757 0.0209 -0.1678 H 0 0 0 0 0 0 1.9683 1.7956 1.5809 H 0 0 0 0 0 0 4.0460 1.9741 2.9427 H 0 0 0 0 0 0 5.9279 0.3874 2.5660 H 0 0 0 0 0 0 5.7287 -1.3875 0.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03858859 > -16.4943 > 6.0406e-05 > 1 > ZINC03858859-4566 $$$$ ZINC03858864 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3078 -7.8302 1.6231 C 0 0 0 0 0 0 1.2991 -7.0283 2.9137 C 0 0 0 0 0 0 1.7179 -7.6508 4.1090 C 0 0 0 0 0 0 1.7193 -6.9377 5.3216 C 0 0 0 0 0 0 1.3057 -5.5941 5.3441 C 0 0 0 0 0 0 0.8874 -4.9651 4.1568 C 0 0 0 0 0 0 0.8693 -5.6774 2.9329 C 0 0 0 0 0 0 0.4823 -5.0775 1.7024 N 0 0 0 0 0 0 -0.3199 -4.0221 1.4876 C 0 0 0 0 0 0 -0.8943 -3.3885 2.3735 O 0 0 0 0 0 0 -0.5190 -3.6361 0.0180 C 0 0 0 0 0 0 -1.4581 -2.5107 -0.1068 N 0 0 0 0 0 0 -1.0525 -1.2256 -0.1672 C 0 0 0 0 0 0 0.1366 -0.9170 -0.0897 O 0 0 0 0 0 0 -2.1807 -0.2954 -0.3443 C 0 0 0 0 0 0 -2.1558 1.0569 -0.3728 C 0 0 0 0 0 0 -1.0220 1.9988 -0.3481 C 0 0 0 0 0 0 -1.1155 3.1386 0.4789 C 0 0 0 0 0 0 -0.0661 4.0767 0.5286 C 0 0 0 0 0 0 1.0892 3.8828 -0.2509 C 0 0 0 0 0 0 1.1932 2.7516 -1.0799 C 0 0 0 0 0 0 0.1383 1.8186 -1.1347 C 0 0 0 0 0 0 2.3186 2.5669 -1.8270 O 0 0 0 0 0 0 -3.6679 -1.2300 -0.4714 S 0 0 0 0 0 0 -2.7615 -2.6935 -0.3067 C 0 0 0 0 0 0 -3.3059 -3.7941 -0.3927 O 0 0 0 0 0 0 2.0158 -7.4031 0.9127 H 0 0 0 0 0 0 1.5973 -8.8662 1.8012 H 0 0 0 0 0 0 0.3152 -7.8373 1.1714 H 0 0 0 0 0 0 2.0408 -8.6818 4.1045 H 0 0 0 0 0 0 2.0403 -7.4199 6.2337 H 0 0 0 0 0 0 1.3109 -5.0407 6.2717 H 0 0 0 0 0 0 0.5911 -3.9279 4.2063 H 0 0 0 0 0 0 0.8099 -5.5482 0.8763 H 0 0 0 0 0 0 -0.8791 -4.5068 -0.5327 H 0 0 0 0 0 0 0.4505 -3.3872 -0.4163 H 0 0 0 0 0 0 -3.1126 1.5433 -0.4943 H 0 0 0 0 0 0 -1.9950 3.2982 1.0863 H 0 0 0 0 0 0 -0.1443 4.9442 1.1673 H 0 0 0 0 0 0 1.8975 4.5986 -0.2106 H 0 0 0 0 0 0 0.2173 0.9623 -1.7867 H 0 0 0 0 0 0 2.3692 1.7074 -2.2156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03858864 > -27.5099 > 0.000105267 > 1 > ZINC03858864-4567 $$$$ ZINC03858865 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9515 9.7340 -7.0853 C 0 0 0 0 0 0 0.5337 9.1931 -7.1621 C 0 0 0 0 0 0 -0.1396 9.2117 -8.4022 C 0 0 0 0 0 0 -1.4540 8.7214 -8.5073 C 0 0 0 0 0 0 -2.1012 8.2044 -7.3712 C 0 0 0 0 0 0 -1.4370 8.1810 -6.1308 C 0 0 0 0 0 0 -0.1186 8.6842 -6.0108 C 0 0 0 0 0 0 0.6042 8.6564 -4.7858 N 0 0 0 0 0 0 0.1399 8.6283 -3.5259 C 0 0 0 0 0 0 -1.0525 8.6460 -3.2195 O 0 0 0 0 0 0 1.2119 8.5968 -2.4314 C 0 0 0 0 0 0 0.5989 8.5959 -1.0943 N 0 0 0 0 0 0 0.3356 7.4610 -0.4142 C 0 0 0 0 0 0 0.5585 6.3501 -0.8955 O 0 0 0 0 0 0 -0.2183 7.7316 0.9233 C 0 0 0 0 0 0 -0.6492 6.8407 1.8451 C 0 0 0 0 0 0 -0.5974 5.3682 1.8478 C 0 0 0 0 0 0 0.5654 4.6472 1.4981 C 0 0 0 0 0 0 0.5736 3.2383 1.5193 C 0 0 0 0 0 0 -0.5859 2.5226 1.9037 C 0 0 0 0 0 0 -1.7370 3.2467 2.2662 C 0 0 0 0 0 0 -1.7470 4.6531 2.2412 C 0 0 0 0 0 0 -2.8469 2.5552 2.6433 O 0 0 0 0 0 0 -0.6779 1.1469 1.9568 O 0 0 0 0 0 0 0.4523 0.3904 1.5482 C 0 0 0 0 0 0 -0.2948 9.4748 1.1612 S 0 0 0 0 0 0 0.3904 9.7175 -0.4081 C 0 0 0 0 0 0 0.6685 10.8455 -0.8151 O 0 0 0 0 0 0 2.6488 8.9409 -6.8151 H 0 0 0 0 0 0 2.2710 10.1480 -8.0421 H 0 0 0 0 0 0 2.0167 10.5297 -6.3424 H 0 0 0 0 0 0 0.3476 9.6038 -9.2831 H 0 0 0 0 0 0 -1.9648 8.7391 -9.4592 H 0 0 0 0 0 0 -3.1082 7.8213 -7.4480 H 0 0 0 0 0 0 -1.9572 7.7629 -5.2818 H 0 0 0 0 0 0 1.6032 8.7263 -4.8776 H 0 0 0 0 0 0 1.8723 9.4564 -2.5568 H 0 0 0 0 0 0 1.8381 7.7147 -2.5746 H 0 0 0 0 0 0 -1.0419 7.2579 2.7610 H 0 0 0 0 0 0 1.4645 5.1699 1.2069 H 0 0 0 0 0 0 1.4827 2.7322 1.2351 H 0 0 0 0 0 0 -2.6484 5.1788 2.5204 H 0 0 0 0 0 0 -2.6533 1.6294 2.5796 H 0 0 0 0 0 0 0.2206 -0.6721 1.6217 H 0 0 0 0 0 0 1.3142 0.5845 2.1880 H 0 0 0 0 0 0 0.7178 0.5986 0.5107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858865 > -30.645 > 9.278e-05 > 1 > ZINC03858865-4568 $$$$ ZINC03858868 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.8609 2.2449 9.4713 C 0 0 0 0 0 0 7.0605 0.9216 8.7517 C 0 0 0 0 0 0 7.5107 -0.1960 9.4866 C 0 0 0 0 0 0 7.7084 -1.4349 8.8504 C 0 0 0 0 0 0 7.4516 -1.5641 7.4741 C 0 0 0 0 0 0 7.0015 -0.4552 6.7337 C 0 0 0 0 0 0 6.8118 0.8001 7.3612 C 0 0 0 0 0 0 6.3317 1.9422 6.6619 N 0 0 0 0 0 0 6.4061 2.2298 5.3522 C 0 0 0 0 0 0 6.9531 1.5176 4.5097 O 0 0 0 0 0 0 5.7715 3.5607 4.9350 C 0 0 0 0 0 0 5.9180 3.7825 3.4882 N 0 0 0 0 0 0 4.9722 3.4218 2.5965 C 0 0 0 0 0 0 3.9406 2.8464 2.9427 O 0 0 0 0 0 0 5.3316 3.8061 1.2210 C 0 0 0 0 0 0 4.6544 3.5505 0.0786 C 0 0 0 0 0 0 3.3348 2.9302 -0.1296 C 0 0 0 0 0 0 2.1955 3.3016 0.6186 C 0 0 0 0 0 0 0.9498 2.6894 0.3800 C 0 0 0 0 0 0 0.8303 1.7047 -0.6193 C 0 0 0 0 0 0 1.9561 1.3375 -1.3779 C 0 0 0 0 0 0 3.2010 1.9489 -1.1344 C 0 0 0 0 0 0 -0.3691 1.1045 -0.8610 O 0 0 0 0 0 0 6.8755 4.6522 1.2556 S 0 0 0 0 0 0 6.9313 4.4771 2.9752 C 0 0 0 0 0 0 7.8364 4.9830 3.6386 O 0 0 0 0 0 0 5.8114 2.5387 9.4463 H 0 0 0 0 0 0 7.1642 2.1782 10.5165 H 0 0 0 0 0 0 7.4581 3.0279 9.0029 H 0 0 0 0 0 0 7.7088 -0.1105 10.5451 H 0 0 0 0 0 0 8.0540 -2.2868 9.4181 H 0 0 0 0 0 0 7.5961 -2.5149 6.9823 H 0 0 0 0 0 0 6.7987 -0.5927 5.6820 H 0 0 0 0 0 0 5.9315 2.6605 7.2409 H 0 0 0 0 0 0 6.2365 4.3685 5.5025 H 0 0 0 0 0 0 4.7195 3.5580 5.2248 H 0 0 0 0 0 0 5.1092 3.9088 -0.8333 H 0 0 0 0 0 0 2.2677 4.0591 1.3846 H 0 0 0 0 0 0 0.0958 2.9846 0.9710 H 0 0 0 0 0 0 1.8652 0.5828 -2.1455 H 0 0 0 0 0 0 4.0570 1.6524 -1.7227 H 0 0 0 0 0 0 -1.0534 1.3756 -0.2694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03858868 > -31.5499 > 0.000129362 > 1 > ZINC03858868-4569 $$$$ ZINC03858870 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -13.7179 -0.1801 2.9395 C 0 0 0 0 0 0 -13.3123 1.1297 2.2847 C 0 0 0 0 0 0 -14.2658 2.1644 2.1757 C 0 0 0 0 0 0 -13.9240 3.3883 1.5724 C 0 0 0 0 0 0 -12.6226 3.5858 1.0782 C 0 0 0 0 0 0 -11.6651 2.5599 1.1835 C 0 0 0 0 0 0 -12.0022 1.3191 1.7771 C 0 0 0 0 0 0 -11.0617 0.2631 1.9322 N 0 0 0 0 0 0 -9.9520 0.0037 1.2217 C 0 0 0 0 0 0 -9.5687 0.6658 0.2570 O 0 0 0 0 0 0 -9.1566 -1.2268 1.6704 C 0 0 0 0 0 0 -8.0106 -1.4647 0.7794 N 0 0 0 0 0 0 -6.7759 -0.9852 1.0350 C 0 0 0 0 0 0 -6.5432 -0.2877 2.0224 O 0 0 0 0 0 0 -5.7953 -1.4082 0.0203 C 0 0 0 0 0 0 -4.4913 -1.0620 -0.0812 C 0 0 0 0 0 0 -3.6360 -0.2686 0.8196 C 0 0 0 0 0 0 -2.7762 0.6945 0.2511 C 0 0 0 0 0 0 -1.9321 1.4694 1.0678 C 0 0 0 0 0 0 -1.9480 1.2855 2.4607 C 0 0 0 0 0 0 -2.7967 0.3330 3.0544 C 0 0 0 0 0 0 -3.6298 -0.4531 2.2209 C 0 0 0 0 0 0 -2.7469 0.2304 4.4295 O 0 0 0 0 0 0 -3.7495 -0.5474 5.0679 C 0 0 0 0 0 0 -1.1418 2.0295 3.2650 O 0 0 0 0 0 0 -6.6044 -2.4500 -1.1464 S 0 0 0 0 0 0 -8.0845 -2.2836 -0.2676 C 0 0 0 0 0 0 -9.0962 -2.9013 -0.5990 O 0 0 0 0 0 0 -13.1435 -0.3454 3.8511 H 0 0 0 0 0 0 -14.7751 -0.1801 3.2062 H 0 0 0 0 0 0 -13.5486 -1.0154 2.2591 H 0 0 0 0 0 0 -15.2683 2.0262 2.5539 H 0 0 0 0 0 0 -14.6585 4.1765 1.4910 H 0 0 0 0 0 0 -12.3536 4.5261 0.6194 H 0 0 0 0 0 0 -10.6706 2.7500 0.8079 H 0 0 0 0 0 0 -11.2954 -0.4169 2.6353 H 0 0 0 0 0 0 -9.8208 -2.0925 1.6899 H 0 0 0 0 0 0 -8.8281 -1.0783 2.7003 H 0 0 0 0 0 0 -3.9573 -1.4761 -0.9240 H 0 0 0 0 0 0 -2.7613 0.8491 -0.8180 H 0 0 0 0 0 0 -1.2767 2.2074 0.6291 H 0 0 0 0 0 0 -4.2717 -1.2078 2.6455 H 0 0 0 0 0 0 -4.7516 -0.2164 4.7896 H 0 0 0 0 0 0 -3.6554 -0.4405 6.1485 H 0 0 0 0 0 0 -3.6408 -1.6065 4.8313 H 0 0 0 0 0 0 -1.3068 1.7745 4.1628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858870 > -32.6266 > 9.0825e-05 > 1 > ZINC03858870-4570 $$$$ ZINC03858874 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.3408 0.2655 -0.8831 C 0 0 0 0 0 0 -1.2633 1.1855 0.1959 O 0 0 0 0 0 0 -0.6808 0.7543 1.3699 C 0 0 0 0 0 0 -0.1963 -0.5568 1.5949 C 0 0 0 0 0 0 0.3832 -0.8983 2.8330 C 0 0 0 0 0 0 0.5009 0.0594 3.8642 C 0 0 0 0 0 0 0.0075 1.3612 3.6413 C 0 0 0 0 0 0 -0.5746 1.7004 2.4065 C 0 0 0 0 0 0 -1.0490 2.9574 2.1893 O 0 0 0 0 0 0 1.0939 -0.2554 5.1756 C 0 0 0 0 0 0 2.2303 -0.9194 5.4871 C 0 0 0 0 0 0 3.2676 -1.4257 4.5727 C 0 0 0 0 0 0 3.2376 -1.3774 3.3428 O 0 0 0 0 0 0 4.3017 -1.9832 5.2354 N 0 0 0 0 0 0 4.1501 -2.0411 6.5570 C 0 0 0 0 0 0 4.9302 -2.6032 7.3252 O 0 0 0 0 0 0 2.7158 -1.2719 7.1426 S 0 0 0 0 0 0 5.4361 -2.6144 4.5436 C 0 0 0 0 0 0 6.5610 -1.6022 4.3023 C 0 0 0 0 0 0 6.5101 -0.4908 4.8293 O 0 0 0 0 0 0 7.5488 -2.0191 3.4928 N 0 0 0 0 0 0 8.7247 -1.3340 3.0812 C 0 0 0 0 0 0 9.3840 -1.8153 1.9292 C 0 0 0 0 0 0 10.5658 -1.2012 1.4711 C 0 0 0 0 0 0 11.1051 -0.1032 2.1667 C 0 0 0 0 0 0 10.4626 0.3765 3.3233 C 0 0 0 0 0 0 9.2806 -0.2363 3.7827 C 0 0 0 0 0 0 -1.9566 -0.5977 -0.6272 H 0 0 0 0 0 0 -0.3504 -0.0746 -1.1892 H 0 0 0 0 0 0 -1.8006 0.7548 -1.7417 H 0 0 0 0 0 0 -0.2560 -1.3202 0.8352 H 0 0 0 0 0 0 0.7396 -1.9069 2.9820 H 0 0 0 0 0 0 0.0782 2.1119 4.4147 H 0 0 0 0 0 0 -1.3838 2.9975 1.3034 H 0 0 0 0 0 0 0.4770 0.0467 6.0094 H 0 0 0 0 0 0 5.8361 -3.4479 5.1233 H 0 0 0 0 0 0 5.1191 -3.0384 3.5894 H 0 0 0 0 0 0 7.4100 -2.9261 3.0796 H 0 0 0 0 0 0 8.9861 -2.6558 1.3799 H 0 0 0 0 0 0 11.0591 -1.5724 0.5845 H 0 0 0 0 0 0 12.0115 0.3694 1.8162 H 0 0 0 0 0 0 10.8759 1.2157 3.8636 H 0 0 0 0 0 0 8.8220 0.1495 4.6809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03858874 > -26.8516 > 0.000123447 > 1 > ZINC03858874-4571 $$$$ ZINC03858877 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5563 4.1670 6.5056 C 0 0 0 0 0 0 -0.3207 3.9859 5.4030 O 0 0 0 0 0 0 -0.1219 2.8796 4.6027 C 0 0 0 0 0 0 1.0119 2.0331 4.6708 C 0 0 0 0 0 0 1.1273 0.9054 3.8265 C 0 0 0 0 0 0 0.1072 0.6442 2.8879 C 0 0 0 0 0 0 -1.0159 1.4874 2.8004 C 0 0 0 0 0 0 -1.1242 2.5963 3.6565 C 0 0 0 0 0 0 -2.2054 3.4189 3.5879 O 0 0 0 0 0 0 2.2883 -0.0015 3.8697 C 0 0 0 0 0 0 2.9393 -0.5482 4.9221 C 0 0 0 0 0 0 2.5901 -0.4712 6.3510 C 0 0 0 0 0 0 1.6651 0.1789 6.8386 O 0 0 0 0 0 0 3.4228 -1.2041 7.1183 N 0 0 0 0 0 0 4.4317 -1.7718 6.4605 C 0 0 0 0 0 0 5.3521 -2.3909 6.9936 O 0 0 0 0 0 0 4.3776 -1.5489 4.7463 S 0 0 0 0 0 0 3.3136 -1.2499 8.5846 C 0 0 0 0 0 0 2.4173 -2.4106 9.0294 C 0 0 0 0 0 0 2.0228 -3.2331 8.2027 O 0 0 0 0 0 0 2.1092 -2.4341 10.3368 N 0 0 0 0 0 0 1.3167 -3.3688 11.0577 C 0 0 0 0 0 0 0.8105 -2.9579 12.3101 C 0 0 0 0 0 0 0.0336 -3.8352 13.0915 C 0 0 0 0 0 0 -0.2377 -5.1370 12.6309 C 0 0 0 0 0 0 0.2728 -5.5608 11.3898 C 0 0 0 0 0 0 1.0496 -4.6847 10.6070 C 0 0 0 0 0 0 1.5702 4.3930 6.1734 H 0 0 0 0 0 0 0.5756 3.2872 7.1511 H 0 0 0 0 0 0 0.2117 5.0088 7.1061 H 0 0 0 0 0 0 1.8070 2.2390 5.3688 H 0 0 0 0 0 0 0.1771 -0.2096 2.2296 H 0 0 0 0 0 0 -1.7961 1.2830 2.0820 H 0 0 0 0 0 0 -2.1051 4.0917 4.2479 H 0 0 0 0 0 0 2.7112 -0.2028 2.8962 H 0 0 0 0 0 0 4.2943 -1.3687 9.0483 H 0 0 0 0 0 0 2.9105 -0.3130 8.9725 H 0 0 0 0 0 0 2.4466 -1.6510 10.8714 H 0 0 0 0 0 0 1.0057 -1.9627 12.6815 H 0 0 0 0 0 0 -0.3553 -3.5091 14.0451 H 0 0 0 0 0 0 -0.8340 -5.8111 13.2291 H 0 0 0 0 0 0 0.0716 -6.5610 11.0348 H 0 0 0 0 0 0 1.4362 -5.0479 9.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03858877 > -28.8192 > 4.91719e-05 > 1 > ZINC03858877-4572 $$$$ ZINC03858885 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2243 1.3837 -0.4536 C 0 0 0 0 0 0 1.0028 2.6545 -0.1817 C 0 0 0 0 0 0 2.3478 2.5871 0.2330 C 0 0 0 0 0 0 3.0669 3.7712 0.4795 C 0 0 0 0 0 0 2.4433 5.0231 0.3181 C 0 0 0 0 0 0 1.0923 5.1044 -0.0816 C 0 0 0 0 0 0 0.3784 3.9090 -0.3403 C 0 0 0 0 0 0 0.5366 6.4032 -0.2411 N 0 0 0 0 0 0 -0.7526 6.7801 -0.2483 C 0 0 0 0 0 0 -1.7061 6.0170 -0.0877 O 0 0 0 0 0 0 -0.9986 8.2793 -0.4482 C 0 0 0 0 0 0 -2.4305 8.5940 -0.3292 N 0 0 0 0 0 0 -3.0071 8.8979 0.8511 C 0 0 0 0 0 0 -2.3575 8.9567 1.8956 O 0 0 0 0 0 0 -4.4478 9.1651 0.7115 C 0 0 0 0 0 0 -5.3504 9.3928 1.6930 C 0 0 0 0 0 0 -5.2020 9.3031 3.1569 C 0 0 0 0 0 0 -5.8012 10.2959 3.9599 C 0 0 0 0 0 0 -5.6861 10.2449 5.3616 C 0 0 0 0 0 0 -4.9661 9.2000 5.9657 C 0 0 0 0 0 0 -4.3584 8.1966 5.1884 C 0 0 0 0 0 0 -4.4945 8.2494 3.7798 C 0 0 0 0 0 0 -3.6669 7.2163 5.8704 O 0 0 0 0 0 0 -2.8876 6.3063 5.1057 C 0 0 0 0 0 0 -4.8402 9.1394 7.3187 O 0 0 0 0 0 0 -4.8494 9.1936 -1.0025 S 0 0 0 0 0 0 -3.2218 8.7490 -1.3886 C 0 0 0 0 0 0 -2.8574 8.6167 -2.5566 O 0 0 0 0 0 0 -0.3571 1.1046 0.4253 H 0 0 0 0 0 0 -0.4625 1.5230 -1.2891 H 0 0 0 0 0 0 0.8919 0.5580 -0.7014 H 0 0 0 0 0 0 2.8331 1.6299 0.3608 H 0 0 0 0 0 0 4.0991 3.7184 0.7935 H 0 0 0 0 0 0 3.0135 5.9194 0.5136 H 0 0 0 0 0 0 -0.6496 3.9350 -0.6700 H 0 0 0 0 0 0 1.2042 7.1537 -0.3072 H 0 0 0 0 0 0 -0.4178 8.8409 0.2853 H 0 0 0 0 0 0 -0.6094 8.5710 -1.4251 H 0 0 0 0 0 0 -6.3631 9.5887 1.3722 H 0 0 0 0 0 0 -6.3508 11.1072 3.5054 H 0 0 0 0 0 0 -6.1442 11.0074 5.9741 H 0 0 0 0 0 0 -4.0579 7.4825 3.1599 H 0 0 0 0 0 0 -2.3246 5.6592 5.7781 H 0 0 0 0 0 0 -3.5173 5.6672 4.4853 H 0 0 0 0 0 0 -2.1686 6.8279 4.4715 H 0 0 0 0 0 0 -4.3178 8.3769 7.5292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03858885 > -30.5806 > 7.3624e-05 > 1 > ZINC03858885-4573 $$$$ ZINC03858953 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.9161 4.8499 -1.6405 C 0 0 0 0 0 0 6.9369 5.2242 -0.6827 O 0 0 0 0 0 0 5.8767 4.3706 -0.4709 C 0 0 0 0 0 0 4.9241 4.7614 0.4890 C 0 0 0 0 0 0 3.8068 3.9520 0.7705 C 0 0 0 0 0 0 3.6205 2.7255 0.0962 C 0 0 0 0 0 0 4.5739 2.3327 -0.8655 C 0 0 0 0 0 0 5.6915 3.1417 -1.1495 C 0 0 0 0 0 0 2.4592 1.8486 0.3289 C 0 0 0 0 0 0 1.2014 2.1910 0.6809 C 0 0 0 0 0 0 0.1541 1.2031 0.9168 C 0 0 0 0 0 0 0.2803 -0.0172 0.8566 O 0 0 0 0 0 0 -1.0115 1.7856 1.2189 N 0 0 0 0 0 0 -1.8381 1.2327 1.4103 H 0 0 0 0 0 0 -1.0861 3.1676 1.2606 C 0 0 0 0 0 0 -2.1752 3.9089 1.5460 C 0 0 0 0 0 0 -3.5130 3.4031 1.8711 C 0 0 0 0 0 0 -3.8575 2.1086 1.9169 N 0 0 0 0 0 0 -5.2054 2.0775 2.2562 N 0 0 0 0 0 0 -5.5806 3.3523 2.3937 C 0 0 0 0 0 0 -4.5599 4.1913 2.1640 N 0 0 0 0 0 0 -4.5868 5.5994 2.2215 C 0 0 0 0 0 0 -4.0813 6.2673 3.3568 C 0 0 0 0 0 0 -4.0973 7.6747 3.4084 C 0 0 0 0 0 0 -4.6173 8.4141 2.3278 C 0 0 0 0 0 0 -5.1228 7.7470 1.1946 C 0 0 0 0 0 0 -5.1079 6.3397 1.1397 C 0 0 0 0 0 0 -7.2536 3.8808 2.8398 S 0 0 0 0 0 0 0.4927 3.7971 0.8738 S 0 0 0 0 0 0 7.4824 4.7529 -2.6367 H 0 0 0 0 0 0 8.6845 5.6213 -1.6896 H 0 0 0 0 0 0 8.4053 3.9145 -1.3657 H 0 0 0 0 0 0 5.0560 5.6936 1.0183 H 0 0 0 0 0 0 3.1117 4.2775 1.5280 H 0 0 0 0 0 0 4.4482 1.4019 -1.3996 H 0 0 0 0 0 0 6.3909 2.7959 -1.8946 H 0 0 0 0 0 0 2.6746 0.7911 0.2492 H 0 0 0 0 0 0 -2.0633 4.9831 1.5325 H 0 0 0 0 0 0 -3.6838 5.7048 4.1898 H 0 0 0 0 0 0 -3.7128 8.1878 4.2783 H 0 0 0 0 0 0 -4.6310 9.4943 2.3693 H 0 0 0 0 0 0 -5.5237 8.3153 0.3675 H 0 0 0 0 0 0 -5.4980 5.8328 0.2684 H 0 0 0 0 0 0 -7.7375 2.6392 2.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03858953 > 19.2594 > 4.7405e-05 > 1 > ZINC03858953-4574 $$$$ ZINC03858995 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2273 -1.8196 2.6784 C 0 0 0 0 0 0 -0.3871 -0.4980 3.4337 C 0 0 0 0 0 0 -0.4793 0.5573 2.4934 O 0 0 0 0 0 0 -0.5009 1.8360 2.9200 C 0 0 0 0 0 0 -0.5056 2.1332 4.1163 O 0 0 0 0 0 0 -0.4961 2.8203 1.7881 C 0 0 0 0 0 0 -0.8411 4.1268 1.9454 C 0 0 0 0 0 0 -0.8329 4.9933 0.8475 N 0 0 0 0 0 0 -0.6071 4.5975 -0.3643 C 0 0 0 0 0 0 -0.3427 3.2722 -0.6913 N 0 0 0 0 0 0 -0.1976 2.9724 -2.0008 C 0 0 0 0 0 0 -0.0004 1.8217 -2.3909 O 0 0 0 0 0 0 -0.3169 4.1512 -2.8587 C 0 0 0 0 0 0 -0.2042 4.2125 -4.2053 C 0 0 0 0 0 0 -0.0574 3.1377 -5.2018 C 0 0 0 0 0 0 0.9068 3.2868 -6.2207 C 0 0 0 0 0 0 1.0721 2.2907 -7.2024 C 0 0 0 0 0 0 0.2701 1.1357 -7.1761 C 0 0 0 0 0 0 -0.7019 0.9803 -6.1694 C 0 0 0 0 0 0 -0.8667 1.9800 -5.1911 C 0 0 0 0 0 0 0.4400 0.1763 -8.1291 O 0 0 0 0 0 0 -0.5796 5.5763 -1.8659 S 0 0 0 0 0 0 -0.0926 2.2985 0.3976 C 0 0 1 0 0 0 -0.7707 1.4706 0.1824 H 0 0 0 0 0 0 1.3197 1.7660 0.3664 C 0 0 0 0 0 0 1.7401 0.5306 -0.0576 C 0 0 0 0 0 0 3.1500 0.3504 0.0454 C 0 0 0 0 0 0 3.7896 1.4531 0.5466 C 0 0 0 0 0 0 2.6704 2.7401 0.8959 S 0 0 0 0 0 0 -1.2692 4.7807 3.2509 C 0 0 0 0 0 0 -1.0796 -2.0028 2.0239 H 0 0 0 0 0 0 0.6735 -1.8102 2.0641 H 0 0 0 0 0 0 -0.1508 -2.6563 3.3727 H 0 0 0 0 0 0 0.4685 -0.3380 4.0918 H 0 0 0 0 0 0 -1.2830 -0.5187 4.0558 H 0 0 0 0 0 0 -0.3032 5.1939 -4.6457 H 0 0 0 0 0 0 1.5325 4.1667 -6.2515 H 0 0 0 0 0 0 1.8172 2.4116 -7.9751 H 0 0 0 0 0 0 -1.3272 0.1010 -6.1340 H 0 0 0 0 0 0 -1.6189 1.8491 -4.4277 H 0 0 0 0 0 0 -0.1150 -0.5779 -8.0069 H 0 0 0 0 0 0 1.0867 -0.2389 -0.4432 H 0 0 0 0 0 0 3.6361 -0.5677 -0.2524 H 0 0 0 0 0 0 4.8459 1.5930 0.7267 H 0 0 0 0 0 0 -1.5750 5.8162 3.0971 H 0 0 0 0 0 0 -2.1125 4.2498 3.6935 H 0 0 0 0 0 0 -0.4455 4.7820 3.9655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03858995 > 23_R_10_25_6_24 > 22.7725 > 4.83867e-05 > 1 > 23_R_10_25_6_24 > 23_R_10_25_6_24 > ZINC03858995-4575 $$$$ ZINC03858996 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.5114 3.9268 0.2225 C 0 0 0 0 0 0 -9.4133 5.4186 -0.1057 C 0 0 0 0 0 0 -8.0497 5.8010 -0.0905 O 0 0 0 0 0 0 -7.6973 7.0451 -0.4722 C 0 0 0 0 0 0 -8.5285 7.9010 -0.7822 O 0 0 0 0 0 0 -6.2104 7.2412 -0.4923 C 0 0 0 0 0 0 -5.6292 8.4709 -0.5165 C 0 0 0 0 0 0 -4.2357 8.5901 -0.5173 N 0 0 0 0 0 0 -3.4388 7.5770 -0.3932 C 0 0 0 0 0 0 -3.8918 6.2697 -0.2554 N 0 0 0 0 0 0 -2.9633 5.3080 -0.0581 C 0 0 0 0 0 0 -3.2703 4.1277 0.1106 O 0 0 0 0 0 0 -1.6015 5.8414 -0.0564 C 0 0 0 0 0 0 -0.4425 5.1602 0.0918 C 0 0 0 0 0 0 -0.1920 3.7404 0.4080 C 0 0 0 0 0 0 -0.8822 3.0752 1.4457 C 0 0 0 0 0 0 -0.6187 1.7225 1.7337 C 0 0 0 0 0 0 0.3478 1.0213 0.9900 C 0 0 0 0 0 0 1.0518 1.6758 -0.0377 C 0 0 0 0 0 0 0.7873 3.0303 -0.3263 C 0 0 0 0 0 0 1.4862 3.6514 -1.3228 O 0 0 0 0 0 0 -1.6469 7.5713 -0.3573 S 0 0 0 0 0 0 -5.3293 5.9797 -0.4702 C 0 0 2 0 0 0 -5.6293 5.4233 0.4198 H 0 0 0 0 0 0 -5.5554 5.0948 -1.6724 C 0 0 0 0 0 0 -5.8748 3.7606 -1.6823 C 0 0 0 0 0 0 -6.0186 3.2263 -2.9956 C 0 0 0 0 0 0 -5.8052 4.1612 -3.9739 C 0 0 0 0 0 0 -5.4151 5.7179 -3.2989 S 0 0 0 0 0 0 -6.3675 9.8013 -0.5308 C 0 0 0 0 0 0 -8.9659 3.3307 -0.5098 H 0 0 0 0 0 0 -9.0954 3.7138 1.2073 H 0 0 0 0 0 0 -10.5498 3.5960 0.2175 H 0 0 0 0 0 0 -9.9711 6.0082 0.6232 H 0 0 0 0 0 0 -9.8449 5.6141 -1.0887 H 0 0 0 0 0 0 0.4650 5.7420 0.0241 H 0 0 0 0 0 0 -1.6235 3.6013 2.0282 H 0 0 0 0 0 0 -1.1615 1.2250 2.5244 H 0 0 0 0 0 0 0.5497 -0.0171 1.2090 H 0 0 0 0 0 0 1.7945 1.1278 -0.5978 H 0 0 0 0 0 0 2.0647 3.0716 -1.7916 H 0 0 0 0 0 0 -5.9998 3.1551 -0.7960 H 0 0 0 0 0 0 -6.2653 2.1890 -3.1710 H 0 0 0 0 0 0 -5.8455 4.0332 -5.0460 H 0 0 0 0 0 0 -5.6761 10.6420 -0.4630 H 0 0 0 0 0 0 -6.9345 9.9135 -1.4555 H 0 0 0 0 0 0 -7.0571 9.8724 0.3108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03858996 > 23_S_10_25_6_24 > 25.1936 > 9.83142e-05 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC03858996-4576 $$$$ ZINC03859069 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.0833 1.8395 1.2947 C 0 0 0 0 0 0 -1.2617 2.2988 2.3566 O 0 0 0 0 0 0 -0.1491 1.5570 2.6965 C 0 0 0 0 0 0 0.2436 0.3766 2.0191 C 0 0 0 0 0 0 1.3899 -0.3322 2.4221 C 0 0 0 0 0 0 2.1688 0.1203 3.5035 C 0 0 0 0 0 0 1.7858 1.3032 4.1698 C 0 0 0 0 0 0 0.6247 2.0187 3.7853 C 0 0 0 0 0 0 0.2017 3.1698 4.4168 O 0 0 0 0 0 0 0.7492 3.4697 5.6920 C 0 0 0 0 0 0 3.3697 -0.6474 3.8778 C 0 0 0 0 0 0 3.8308 -1.0195 5.0940 C 0 0 0 0 0 0 3.1822 -0.8506 6.4055 C 0 0 0 0 0 0 2.1154 -0.2742 6.6177 O 0 0 0 0 0 0 3.9010 -1.4049 7.4033 N 0 0 0 0 0 0 5.0733 -1.9136 7.0296 C 0 0 0 0 0 0 5.9151 -2.3711 7.8021 O 0 0 0 0 0 0 5.3587 -1.8636 5.3246 S 0 0 0 0 0 0 3.4935 -1.3200 8.8142 C 0 0 0 0 0 0 2.6404 -2.5289 9.2121 C 0 0 0 0 0 0 2.4808 -3.4569 8.4185 O 0 0 0 0 0 0 2.1170 -2.4799 10.4453 N 0 0 0 0 0 0 1.2904 -3.4012 11.1361 C 0 0 0 0 0 0 0.8334 -4.6351 10.6143 C 0 0 0 0 0 0 0.0129 -5.4706 11.3971 C 0 0 0 0 0 0 -0.3556 -5.0825 12.6994 C 0 0 0 0 0 0 0.0965 -3.8561 13.2226 C 0 0 0 0 0 0 0.9175 -3.0185 12.4418 C 0 0 0 0 0 0 1.3605 -1.8252 12.9439 O 0 0 0 0 0 0 -2.4942 0.8515 1.5069 H 0 0 0 0 0 0 -2.9218 2.5242 1.1686 H 0 0 0 0 0 0 -1.5366 1.8112 0.3514 H 0 0 0 0 0 0 -0.3213 -0.0097 1.1856 H 0 0 0 0 0 0 1.6666 -1.2330 1.8935 H 0 0 0 0 0 0 2.4010 1.6579 4.9806 H 0 0 0 0 0 0 1.7948 3.7691 5.6139 H 0 0 0 0 0 0 0.6653 2.6227 6.3751 H 0 0 0 0 0 0 0.2007 4.3028 6.1310 H 0 0 0 0 0 0 4.0049 -0.8872 3.0376 H 0 0 0 0 0 0 4.3626 -1.2734 9.4724 H 0 0 0 0 0 0 2.9279 -0.4056 9.0011 H 0 0 0 0 0 0 2.3216 -1.6624 11.0021 H 0 0 0 0 0 0 1.0960 -4.9636 9.6207 H 0 0 0 0 0 0 -0.3332 -6.4114 10.9935 H 0 0 0 0 0 0 -0.9853 -5.7265 13.2960 H 0 0 0 0 0 0 -0.1936 -3.5706 14.2227 H 0 0 0 0 0 0 1.0512 -1.6592 13.8214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859069 > -32.8854 > 9.15222e-05 > 1 > ZINC03859069-4577 $$$$ ZINC03859127 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.5334 1.2390 0.2135 C 0 0 0 0 0 0 3.0493 2.6981 0.1949 C 0 0 0 0 0 0 4.2221 3.6674 0.0167 C 0 0 0 0 0 0 2.1803 2.9129 -0.9109 O 0 0 0 0 0 0 0.8627 2.4982 -0.8598 C 0 0 0 0 0 0 0.2615 1.8929 0.2719 C 0 0 0 0 0 0 -1.0897 1.5032 0.2444 C 0 0 0 0 0 0 -1.8700 1.7173 -0.9061 C 0 0 0 0 0 0 -1.2709 2.3025 -2.0401 C 0 0 0 0 0 0 0.0867 2.7092 -2.0229 C 0 0 0 0 0 0 0.7153 3.3035 -3.0985 O 0 0 0 0 0 0 -0.0824 3.7093 -4.1997 C 0 0 0 0 0 0 -3.2681 1.2515 -0.9234 C 0 0 0 0 0 0 -4.4301 1.9149 -1.1861 C 0 0 0 0 0 0 -4.5039 3.3648 -1.4040 C 0 0 0 0 0 0 -3.5256 4.2067 -1.3656 N 0 0 0 0 0 0 -5.7955 3.8260 -1.6622 N 0 0 0 0 0 0 -6.9135 3.0047 -1.6985 C 0 0 0 0 0 0 -6.8947 1.7263 -1.4984 N 0 0 0 0 0 0 -5.6749 1.0963 -1.2243 C 0 0 0 0 0 0 -5.6683 -0.1190 -1.0259 O 0 0 0 0 0 0 -8.3397 4.0315 -2.0637 S 0 0 0 0 0 0 -7.2404 5.4256 -2.1163 C 0 0 0 0 0 0 -6.0097 5.1285 -1.8917 N 0 0 0 0 0 0 -7.6428 6.8252 -2.3880 C 0 0 0 0 0 0 -6.6771 7.8587 -2.3818 C 0 0 0 0 0 0 -7.0781 9.1835 -2.6428 C 0 0 0 0 0 0 -8.4296 9.4760 -2.9077 C 0 0 0 0 0 0 -9.3898 8.4439 -2.9132 C 0 0 0 0 0 0 -9.0000 7.1148 -2.6535 C 0 0 0 0 0 0 -8.7973 10.7637 -3.1578 O 0 0 0 0 0 0 4.0437 0.9872 -0.7165 H 0 0 0 0 0 0 4.2299 1.0674 1.0341 H 0 0 0 0 0 0 2.7084 0.5375 0.3311 H 0 0 0 0 0 0 2.5609 2.9559 1.1348 H 0 0 0 0 0 0 3.8702 4.6991 -0.0025 H 0 0 0 0 0 0 4.9401 3.5755 0.8316 H 0 0 0 0 0 0 4.7482 3.4811 -0.9200 H 0 0 0 0 0 0 0.8144 1.7109 1.1787 H 0 0 0 0 0 0 -1.5287 1.0407 1.1161 H 0 0 0 0 0 0 -1.8849 2.4428 -2.9150 H 0 0 0 0 0 0 -0.5085 2.8503 -4.7191 H 0 0 0 0 0 0 -0.8850 4.3790 -3.8868 H 0 0 0 0 0 0 0.5393 4.2501 -4.9129 H 0 0 0 0 0 0 -3.3183 0.1839 -0.7656 H 0 0 0 0 0 0 -3.8856 5.1352 -1.5416 H 0 0 0 0 0 0 -5.6345 7.6590 -2.1808 H 0 0 0 0 0 0 -6.3466 9.9790 -2.6397 H 0 0 0 0 0 0 -10.4286 8.6598 -3.1156 H 0 0 0 0 0 0 -9.7528 6.3407 -2.6634 H 0 0 0 0 0 0 -9.7197 10.8802 -3.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03859127 > 38.625 > 0.000134777 > 1 > ZINC03859127-4578 $$$$ ZINC03859189 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.6900 7.1733 -0.8910 C 0 0 0 0 0 0 9.2435 6.7844 -1.1159 C 0 0 0 0 0 0 8.8866 5.9910 -2.2237 C 0 0 0 0 0 0 7.5407 5.6332 -2.4320 C 0 0 0 0 0 0 6.5332 6.0624 -1.5424 C 0 0 0 0 0 0 6.8999 6.8593 -0.4341 C 0 0 0 0 0 0 8.2447 7.2203 -0.2232 C 0 0 0 0 0 0 5.1474 5.6324 -1.7989 C 0 0 0 0 0 0 4.1714 5.3640 -0.9044 C 0 0 0 0 0 0 2.8216 4.9866 -1.2947 C 0 0 0 0 0 0 2.4162 4.9487 -2.4580 O 0 0 0 0 0 0 2.0463 4.6904 -0.2288 N 0 0 0 0 0 0 2.5876 4.8665 1.0064 C 0 0 0 0 0 0 1.8666 4.7078 2.5057 S 0 0 0 0 0 0 4.2487 5.3354 0.8472 S 0 0 0 0 0 0 0.6232 4.3371 -0.4268 C 0 0 0 0 0 0 0.4456 2.8201 -0.5297 C 0 0 0 0 0 0 1.3992 2.0562 -0.3629 O 0 0 0 0 0 0 -0.7847 2.3658 -0.7956 N 0 0 0 0 0 0 -1.0196 0.9945 -0.8733 N 0 0 0 0 0 0 -2.0185 0.4746 -0.1400 C 0 0 0 0 0 0 -3.3279 0.9961 -0.2245 C 0 0 0 0 0 0 -4.3640 0.4380 0.5499 C 0 0 0 0 0 0 -4.0967 -0.6446 1.4101 C 0 0 0 0 0 0 -2.7929 -1.1706 1.4919 C 0 0 0 0 0 0 -1.7568 -0.6139 0.7165 C 0 0 0 0 0 0 10.9102 8.1124 -1.3991 H 0 0 0 0 0 0 10.8988 7.2998 0.1717 H 0 0 0 0 0 0 11.3637 6.4074 -1.2763 H 0 0 0 0 0 0 9.6420 5.6513 -2.9176 H 0 0 0 0 0 0 7.2851 5.0174 -3.2824 H 0 0 0 0 0 0 6.1554 7.2253 0.2551 H 0 0 0 0 0 0 8.5043 7.8365 0.6255 H 0 0 0 0 0 0 4.8864 5.5750 -2.8477 H 0 0 0 0 0 0 0.2280 4.7898 -1.3377 H 0 0 0 0 0 0 -0.0178 4.7187 0.3676 H 0 0 0 0 0 0 -1.5837 2.9675 -0.9326 H 0 0 0 0 0 0 -0.1460 0.4787 -0.8123 H 0 0 0 0 0 0 -3.5480 1.8168 -0.8903 H 0 0 0 0 0 0 -5.3648 0.8386 0.4809 H 0 0 0 0 0 0 -4.8912 -1.0730 2.0046 H 0 0 0 0 0 0 -2.5855 -2.0015 2.1504 H 0 0 0 0 0 0 -0.7604 -1.0246 0.7928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03859189 > -24.6715 > 8.04779e-05 > 1 > ZINC03859189-4579 $$$$ ZINC03859314 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 14.5934 4.5275 -1.7637 C 0 0 0 0 0 0 13.5617 3.4280 -1.5518 C 0 0 0 0 0 0 13.9250 2.2556 -1.5647 O 0 0 0 0 0 0 12.2946 3.8415 -1.3764 N 0 0 0 0 0 0 11.1173 3.0751 -1.1540 C 0 0 0 0 0 0 9.8794 3.7215 -1.3493 C 0 0 0 0 0 0 8.6704 3.0334 -1.1338 C 0 0 0 0 0 0 8.6722 1.6889 -0.7121 C 0 0 0 0 0 0 9.9118 1.0417 -0.5043 C 0 0 0 0 0 0 11.1222 1.7285 -0.7195 C 0 0 0 0 0 0 7.4780 1.0886 -0.5245 N 0 0 0 0 0 0 7.2023 -0.2196 -0.1256 C 0 0 0 0 0 0 5.9849 -0.7976 0.0488 C 0 0 0 0 0 0 5.9096 -2.1978 0.4746 C 0 0 0 0 0 0 6.8851 -2.9147 0.6965 O 0 0 0 0 0 0 4.6882 -2.7131 0.6281 N 0 0 0 0 0 0 3.4949 -2.1084 0.4407 C 0 0 0 0 0 0 2.1301 -3.0318 0.7215 S 0 0 0 0 0 0 3.5468 -0.7913 0.0385 N 0 0 0 0 0 0 4.7056 -0.0923 -0.1679 C 0 0 0 0 0 0 4.6736 1.0942 -0.5230 O 0 0 0 0 0 0 2.3258 -0.0774 -0.1898 C 0 0 0 0 0 0 1.7375 -0.0659 -1.4738 C 0 0 0 0 0 0 0.5422 0.6435 -1.6947 C 0 0 0 0 0 0 -0.0834 1.3513 -0.6496 C 0 0 0 0 0 0 0.5126 1.3417 0.6361 C 0 0 0 0 0 0 1.7089 0.6344 0.8630 C 0 0 0 0 0 0 -1.2498 2.0152 -0.9594 O 0 0 0 0 0 0 -1.9182 2.7155 0.0793 C 0 0 0 0 0 0 14.6082 5.2099 -0.9140 H 0 0 0 0 0 0 15.5896 4.0963 -1.8688 H 0 0 0 0 0 0 14.3717 5.0921 -2.6692 H 0 0 0 0 0 0 12.1560 4.8356 -1.4549 H 0 0 0 0 0 0 9.8418 4.7509 -1.6733 H 0 0 0 0 0 0 7.7366 3.5514 -1.2971 H 0 0 0 0 0 0 9.9707 0.0166 -0.1764 H 0 0 0 0 0 0 12.0438 1.1972 -0.5362 H 0 0 0 0 0 0 6.6630 1.6700 -0.7068 H 0 0 0 0 0 0 8.0867 -0.8118 0.0549 H 0 0 0 0 0 0 4.6532 -3.6771 0.9214 H 0 0 0 0 0 0 2.1959 -0.6002 -2.2928 H 0 0 0 0 0 0 0.0959 0.6459 -2.6782 H 0 0 0 0 0 0 0.0717 1.8700 1.4669 H 0 0 0 0 0 0 2.1480 0.6394 1.8497 H 0 0 0 0 0 0 -2.2164 2.0436 0.8854 H 0 0 0 0 0 0 -1.2968 3.5150 0.4849 H 0 0 0 0 0 0 -2.8235 3.1726 -0.3200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859314 > 18.0687 > 9.36485e-05 > 1 > ZINC03859314-4580 $$$$ ZINC03859402 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1540 2.0001 -0.1138 C 0 0 0 0 0 0 -0.0316 1.2207 -0.1485 O 0 0 0 0 0 0 0.0819 -0.1541 -0.2041 C 0 0 0 0 0 0 1.3198 -0.8408 -0.2269 C 0 0 0 0 0 0 1.3534 -2.2467 -0.2847 C 0 0 0 0 0 0 0.1559 -2.9948 -0.3216 C 0 0 0 0 0 0 -1.0781 -2.3082 -0.2989 C 0 0 0 0 0 0 -1.1207 -0.8970 -0.2395 C 0 0 0 0 0 0 -2.2714 -0.1936 -0.2159 N 0 0 0 0 0 0 -3.5913 -0.6327 -0.2326 C 0 0 0 0 0 0 -4.7318 0.1041 -0.2498 C 0 0 0 0 0 0 -6.0746 -0.4476 -0.2667 C 0 0 0 0 0 0 -6.4272 -1.7427 -0.1867 C 0 0 0 0 0 0 -6.9475 0.5977 -0.3514 N 0 0 0 0 0 0 -7.8612 0.5721 0.0761 H 0 0 0 0 0 0 -6.2320 1.7729 -0.3261 N 0 0 0 0 0 0 -4.8837 1.5750 -0.2596 C 0 0 0 0 0 0 -3.6645 2.7250 -0.1680 S 0 0 0 0 0 0 -6.9409 3.0035 -0.3458 C 0 0 0 0 0 0 -7.8960 3.2729 0.6592 C 0 0 0 0 0 0 -8.6373 4.4705 0.6291 C 0 0 0 0 0 0 -8.4359 5.3984 -0.4111 C 0 0 0 0 0 0 -7.4945 5.1281 -1.4231 C 0 0 0 0 0 0 -6.7526 3.9312 -1.3943 C 0 0 0 0 0 0 0.1920 -4.4695 -0.3828 N 0 3 0 0 0 0 1.2882 -5.0200 -0.4056 O 0 0 0 0 0 0 -0.8737 -5.0767 -0.4075 O 0 5 0 0 0 0 1.7523 1.7774 0.7705 H 0 0 0 0 0 0 1.7579 1.8481 -1.0093 H 0 0 0 0 0 0 0.8863 3.0560 -0.0727 H 0 0 0 0 0 0 2.2595 -0.3113 -0.2009 H 0 0 0 0 0 0 2.3080 -2.7532 -0.3013 H 0 0 0 0 0 0 -1.9859 -2.8879 -0.3297 H 0 0 0 0 0 0 -2.1230 0.8152 -0.1892 H 0 0 0 0 0 0 -3.6805 -1.7048 -0.2296 H 0 0 0 0 0 0 -5.6954 -2.5329 -0.1088 H 0 0 0 0 0 0 -7.4650 -2.0419 -0.2022 H 0 0 0 0 0 0 -8.0512 2.5708 1.4651 H 0 0 0 0 0 0 -9.3585 4.6799 1.4060 H 0 0 0 0 0 0 -9.0023 6.3186 -0.4327 H 0 0 0 0 0 0 -7.3390 5.8387 -2.2220 H 0 0 0 0 0 0 -6.0337 3.7278 -2.1752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03859402 > 68.509 > 0.000104096 > 1 > ZINC03859402-4581 $$$$ ZINC03859503 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4130 13.9323 -1.1915 C 0 0 0 0 0 0 -6.5989 12.4366 -1.4525 C 0 0 0 0 0 0 -6.0260 11.7198 -0.3689 O 0 0 0 0 0 0 -6.0928 10.3438 -0.3863 C 0 0 0 0 0 0 -5.5373 9.6673 0.7175 C 0 0 0 0 0 0 -5.5587 8.2619 0.7901 C 0 0 0 0 0 0 -6.1447 7.5090 -0.2513 C 0 0 0 0 0 0 -6.6990 8.1784 -1.3650 C 0 0 0 0 0 0 -6.6754 9.5848 -1.4317 C 0 0 0 0 0 0 -6.1620 6.0779 -0.1861 N 0 0 0 0 0 0 -5.0797 5.4335 -0.7223 C 0 0 0 0 0 0 -4.1536 6.0746 -1.2382 O 0 0 0 0 0 0 -5.0575 3.9579 -0.6658 C 0 0 0 0 0 0 -4.0417 3.2007 -1.1570 C 0 0 0 0 0 0 -2.8736 3.6394 -1.7815 N 0 0 0 0 0 0 -1.8460 2.9152 -2.2726 C 0 0 0 0 0 0 -1.8006 1.5026 -2.2387 C 0 0 0 0 0 0 -0.6959 0.8094 -2.7700 C 0 0 0 0 0 0 0.3896 1.5158 -3.3400 C 0 0 0 0 0 0 0.3364 2.9242 -3.3825 C 0 0 0 0 0 0 -0.7686 3.6155 -2.8509 C 0 0 0 0 0 0 1.5315 0.8894 -3.9115 N 0 0 0 0 0 0 1.9811 -0.3683 -3.7588 C 0 0 0 0 0 0 1.4591 -1.2219 -3.0478 O 0 0 0 0 0 0 3.2476 -0.7165 -4.5288 C 0 0 0 0 0 0 -6.2065 3.2980 -0.0397 C 0 0 0 0 0 0 -6.3337 2.0797 0.0799 O 0 0 0 0 0 0 -7.1731 4.0914 0.4263 N 0 0 0 0 0 0 -7.2351 5.4405 0.3980 C 0 0 0 0 0 0 -8.5942 6.1463 1.0679 S 0 0 0 0 0 0 -5.3557 14.1848 -1.1093 H 0 0 0 0 0 0 -6.8389 14.5263 -2.0000 H 0 0 0 0 0 0 -6.9014 14.2289 -0.2631 H 0 0 0 0 0 0 -6.1108 12.1645 -2.3896 H 0 0 0 0 0 0 -7.6625 12.2091 -1.5402 H 0 0 0 0 0 0 -5.0902 10.2374 1.5184 H 0 0 0 0 0 0 -5.1257 7.7688 1.6479 H 0 0 0 0 0 0 -7.1471 7.6175 -2.1718 H 0 0 0 0 0 0 -7.1117 10.0574 -2.2976 H 0 0 0 0 0 0 -4.1089 2.1267 -1.0717 H 0 0 0 0 0 0 -2.7801 4.6485 -1.8724 H 0 0 0 0 0 0 -2.5999 0.9176 -1.8135 H 0 0 0 0 0 0 -0.7111 -0.2693 -2.7326 H 0 0 0 0 0 0 1.1455 3.4920 -3.8173 H 0 0 0 0 0 0 -0.7801 4.6949 -2.8915 H 0 0 0 0 0 0 2.1113 1.4830 -4.4816 H 0 0 0 0 0 0 4.0805 -0.0965 -4.1976 H 0 0 0 0 0 0 3.5159 -1.7605 -4.3636 H 0 0 0 0 0 0 3.0995 -0.5706 -5.5987 H 0 0 0 0 0 0 -7.9565 3.6225 0.8540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 M END > ZINC03859503 > 16.3569 > 3.91795e-05 > 1 > ZINC03859503-4582 $$$$ ZINC03859525 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.6378 -1.4556 -1.2729 C 0 0 0 0 0 0 -2.2346 -1.3690 -1.8793 C 0 0 0 0 0 0 -2.1781 -0.2680 -2.7689 O 0 0 0 0 0 0 -1.0222 -0.0020 -3.4109 C 0 0 0 0 0 0 0.0091 -0.6657 -3.2931 O 0 0 0 0 0 0 -1.1218 1.1734 -4.2831 C 0 0 0 0 0 0 -0.2096 1.8213 -5.0845 C 0 0 0 0 0 0 -0.8917 2.8877 -5.7607 C 0 0 0 0 0 0 -0.5281 3.8713 -6.7101 C 0 0 0 0 0 0 -1.4680 4.8126 -7.1797 C 0 0 0 0 0 0 -2.7947 4.7899 -6.7072 C 0 0 0 0 0 0 -3.1859 3.8211 -5.7640 C 0 0 0 0 0 0 -2.2430 2.8856 -5.3037 C 0 0 0 0 0 0 -2.3349 1.8363 -4.4111 N 0 0 0 0 0 0 -3.1481 1.5418 -3.8918 H 0 0 0 0 0 0 1.2065 1.4755 -5.3008 C 0 0 0 0 0 0 2.2208 1.4159 -4.3987 C 0 0 0 0 0 0 2.0946 1.8284 -2.9906 C 0 0 0 0 0 0 1.1020 2.3439 -2.4782 O 0 0 0 0 0 0 3.1613 1.6280 -2.2128 N 0 0 0 0 0 0 4.3447 1.1261 -2.5764 C 0 0 0 0 0 0 5.2172 0.9933 -1.7197 O 0 0 0 0 0 0 4.5209 0.8086 -3.8872 N 0 0 0 0 0 0 3.5423 0.9252 -4.8321 C 0 0 0 0 0 0 3.7667 0.6250 -6.0114 O 0 0 0 0 0 0 5.8054 0.1800 -4.2734 C 0 0 0 0 0 0 5.7858 -1.3368 -4.1403 C 0 0 0 0 0 0 6.1657 -1.9477 -2.9262 C 0 0 0 0 0 0 6.1319 -3.3502 -2.7983 C 0 0 0 0 0 0 5.7178 -4.1475 -3.8816 C 0 0 0 0 0 0 5.3373 -3.5423 -5.0938 C 0 0 0 0 0 0 5.3707 -2.1400 -5.2238 C 0 0 0 0 0 0 5.6841 -5.4949 -3.7570 F 0 0 0 0 0 0 -4.3925 -1.5949 -2.0473 H 0 0 0 0 0 0 -3.7093 -2.2958 -0.5822 H 0 0 0 0 0 0 -3.8833 -0.5480 -0.7210 H 0 0 0 0 0 0 -1.9974 -2.2901 -2.4140 H 0 0 0 0 0 0 -1.4907 -1.2462 -1.0906 H 0 0 0 0 0 0 0.4869 3.8994 -7.0754 H 0 0 0 0 0 0 -1.1688 5.5572 -7.9046 H 0 0 0 0 0 0 -3.5104 5.5149 -7.0696 H 0 0 0 0 0 0 -4.2020 3.7985 -5.4010 H 0 0 0 0 0 0 1.4078 1.1550 -6.3134 H 0 0 0 0 0 0 3.0609 1.8826 -1.2438 H 0 0 0 0 0 0 6.0865 0.4407 -5.2956 H 0 0 0 0 0 0 6.6343 0.5733 -3.6814 H 0 0 0 0 0 0 6.4820 -1.3437 -2.0873 H 0 0 0 0 0 0 6.4221 -3.8186 -1.8697 H 0 0 0 0 0 0 5.0189 -4.1575 -5.9222 H 0 0 0 0 0 0 5.0731 -1.6841 -6.1578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03859525 > -28.7897 > 7.88817e-05 > 1 > ZINC03859525-4583 $$$$ ZINC03859526 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.6732 7.0979 2.7413 C 0 0 0 0 0 0 -3.2582 7.4714 2.2927 C 0 0 0 0 0 0 -2.6866 6.3824 1.5883 O 0 0 0 0 0 0 -1.5879 6.5907 0.8345 C 0 0 0 0 0 0 -1.0332 7.6821 0.6941 O 0 0 0 0 0 0 -1.1016 5.3619 0.1959 C 0 0 0 0 0 0 -0.0731 5.1138 -0.6846 C 0 0 0 0 0 0 -0.0209 3.6992 -0.9197 C 0 0 0 0 0 0 0.7998 2.8358 -1.6824 C 0 0 0 0 0 0 0.5679 1.4446 -1.7074 C 0 0 0 0 0 0 -0.4939 0.8869 -0.9687 C 0 0 0 0 0 0 -1.3265 1.7214 -0.1995 C 0 0 0 0 0 0 -1.0863 3.1064 -0.1788 C 0 0 0 0 0 0 -1.7138 4.1480 0.4757 N 0 0 0 0 0 0 -2.5133 4.0955 1.0887 H 0 0 0 0 0 0 0.8664 6.0922 -1.2615 C 0 0 0 0 0 0 0.5902 7.1926 -2.0079 C 0 0 0 0 0 0 1.6745 8.1271 -2.3239 C 0 0 0 0 0 0 2.8638 7.9280 -2.0769 O 0 0 0 0 0 0 1.3220 9.2845 -2.8899 N 0 0 0 0 0 0 0.0881 9.6713 -3.2300 C 0 0 0 0 0 0 -0.0709 10.8054 -3.6774 O 0 0 0 0 0 0 -0.9208 8.7726 -3.0738 N 0 0 0 0 0 0 -0.7508 7.5301 -2.5321 C 0 0 0 0 0 0 -1.6945 6.7317 -2.5088 O 0 0 0 0 0 0 -2.2971 9.1982 -3.4220 C 0 0 0 0 0 0 -3.1728 9.4659 -2.2044 C 0 0 0 0 0 0 -4.2164 8.5781 -1.8671 C 0 0 0 0 0 0 -5.0168 8.8241 -0.7349 C 0 0 0 0 0 0 -4.7765 9.9568 0.0648 C 0 0 0 0 0 0 -3.7349 10.8435 -0.2664 C 0 0 0 0 0 0 -2.9336 10.5994 -1.3991 C 0 0 0 0 0 0 -5.5357 10.1823 1.1625 F 0 0 0 0 0 0 -5.1375 7.9252 3.2784 H 0 0 0 0 0 0 -5.3055 6.8629 1.8850 H 0 0 0 0 0 0 -4.6620 6.2317 3.4029 H 0 0 0 0 0 0 -2.6355 7.7140 3.1546 H 0 0 0 0 0 0 -3.2943 8.3584 1.6600 H 0 0 0 0 0 0 1.6130 3.2544 -2.2554 H 0 0 0 0 0 0 1.2065 0.8025 -2.2983 H 0 0 0 0 0 0 -0.6679 -0.1800 -0.9930 H 0 0 0 0 0 0 -2.1402 1.2983 0.3692 H 0 0 0 0 0 0 1.8870 5.9431 -0.9374 H 0 0 0 0 0 0 2.0617 9.9479 -3.0545 H 0 0 0 0 0 0 -2.3257 10.0873 -4.0541 H 0 0 0 0 0 0 -2.7652 8.4304 -4.0413 H 0 0 0 0 0 0 -4.3969 7.6978 -2.4679 H 0 0 0 0 0 0 -5.8119 8.1420 -0.4741 H 0 0 0 0 0 0 -3.5522 11.7098 0.3517 H 0 0 0 0 0 0 -2.1371 11.2860 -1.6492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03859526 > -31.1652 > 0.000147394 > 1 > ZINC03859526-4584 $$$$ ZINC03859568 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.9742 -7.0963 -1.6080 C 0 0 0 0 0 0 -6.4399 -5.6846 -1.4088 C 0 0 0 0 0 0 -7.2143 -4.7351 -1.4837 O 0 0 0 0 0 0 -5.1198 -5.5867 -1.1746 N 0 0 0 0 0 0 -4.3281 -4.4277 -0.9453 C 0 0 0 0 0 0 -2.9315 -4.5603 -1.0871 C 0 0 0 0 0 0 -2.0814 -3.4615 -0.8603 C 0 0 0 0 0 0 -2.6070 -2.2110 -0.4786 C 0 0 0 0 0 0 -4.0061 -2.0779 -0.3255 C 0 0 0 0 0 0 -4.8581 -3.1759 -0.5527 C 0 0 0 0 0 0 -1.7365 -1.1993 -0.2779 N 0 0 0 0 0 0 -1.9888 0.1139 0.1202 C 0 0 0 0 0 0 -1.0933 1.1251 0.2689 C 0 0 0 0 0 0 -1.5647 2.4428 0.7035 C 0 0 0 0 0 0 -2.7374 2.7176 0.9567 O 0 0 0 0 0 0 -0.6423 3.3997 0.8249 N 0 0 0 0 0 0 0.6871 3.3141 0.6010 C 0 0 0 0 0 0 1.5819 4.7063 0.8366 S 0 0 0 0 0 0 1.1491 2.0792 0.2003 N 0 0 0 0 0 0 0.3544 0.9801 0.0156 C 0 0 0 0 0 0 0.8413 -0.0974 -0.3546 O 0 0 0 0 0 0 2.5503 1.8973 -0.0415 C 0 0 0 0 0 0 3.0845 2.1198 -1.3301 C 0 0 0 0 0 0 4.4596 1.9334 -1.5609 C 0 0 0 0 0 0 5.3065 1.5219 -0.5134 C 0 0 0 0 0 0 4.7834 1.2897 0.7831 C 0 0 0 0 0 0 3.4047 1.4790 1.0045 C 0 0 0 0 0 0 5.5369 0.8839 1.8630 O 0 0 0 0 0 0 6.9342 0.7120 1.6780 C 0 0 0 0 0 0 -6.7708 -7.7116 -0.7317 H 0 0 0 0 0 0 -8.0535 -7.0740 -1.7627 H 0 0 0 0 0 0 -6.5165 -7.5598 -2.4817 H 0 0 0 0 0 0 -4.6147 -6.4570 -1.2081 H 0 0 0 0 0 0 -2.4956 -5.5044 -1.3781 H 0 0 0 0 0 0 -1.0157 -3.5897 -0.9819 H 0 0 0 0 0 0 -4.4603 -1.1448 -0.0342 H 0 0 0 0 0 0 -5.9184 -3.0307 -0.4117 H 0 0 0 0 0 0 -0.7601 -1.4193 -0.4615 H 0 0 0 0 0 0 -3.0292 0.3086 0.3323 H 0 0 0 0 0 0 -0.9826 4.3011 1.1218 H 0 0 0 0 0 0 2.4455 2.4356 -2.1419 H 0 0 0 0 0 0 4.8676 2.1071 -2.5458 H 0 0 0 0 0 0 6.3551 1.3905 -0.7314 H 0 0 0 0 0 0 3.0064 1.3015 1.9925 H 0 0 0 0 0 0 7.4132 1.6428 1.3710 H 0 0 0 0 0 0 7.3865 0.4044 2.6206 H 0 0 0 0 0 0 7.1460 -0.0647 0.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859568 > 22.678 > 4.98813e-05 > 1 > ZINC03859568-4585 $$$$ ZINC03859569 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3591 -0.9280 -5.4771 C 0 0 0 0 0 0 -1.5626 -0.5287 -4.6343 C 0 0 0 0 0 0 -2.4018 -1.3779 -4.3490 O 0 0 0 0 0 0 -1.6181 0.7643 -4.2707 N 0 0 0 0 0 0 -2.5958 1.4434 -3.4921 C 0 0 0 0 0 0 -2.5926 2.8529 -3.5384 C 0 0 0 0 0 0 -3.5181 3.6003 -2.7851 C 0 0 0 0 0 0 -4.4638 2.9478 -1.9610 C 0 0 0 0 0 0 -4.4613 1.5397 -1.9085 C 0 0 0 0 0 0 -3.5363 0.7910 -2.6606 C 0 0 0 0 0 0 -5.3787 3.6033 -1.2159 N 0 0 0 0 0 0 -5.5672 4.9784 -1.0658 C 0 0 0 0 0 0 -6.5413 5.6151 -0.3643 C 0 0 0 0 0 0 -7.5919 4.9025 0.3717 C 0 0 0 0 0 0 -7.6969 3.6756 0.4356 O 0 0 0 0 0 0 -8.4870 5.6545 1.0156 N 0 0 0 0 0 0 -8.5559 7.0021 1.0809 C 0 0 0 0 0 0 -9.8049 7.6486 1.9843 S 0 0 0 0 0 0 -7.5784 7.6864 0.3917 N 0 0 0 0 0 0 -6.5738 7.0887 -0.3203 C 0 0 0 0 0 0 -5.7200 7.7662 -0.9044 O 0 0 0 0 0 0 -7.5888 9.1198 0.3942 C 0 0 0 0 0 0 -6.8824 9.8347 1.3868 C 0 0 0 0 0 0 -6.8932 11.2415 1.3793 C 0 0 0 0 0 0 -7.6028 11.9412 0.3840 C 0 0 0 0 0 0 -8.3115 11.2371 -0.6212 C 0 0 0 0 0 0 -8.2946 9.8282 -0.6055 C 0 0 0 0 0 0 -9.0289 11.8393 -1.6318 O 0 0 0 0 0 0 -9.0780 13.2580 -1.6646 C 0 0 0 0 0 0 0.5690 -0.7195 -4.9451 H 0 0 0 0 0 0 -0.3898 -1.9953 -5.6989 H 0 0 0 0 0 0 -0.3561 -0.3858 -6.4225 H 0 0 0 0 0 0 -0.8797 1.3422 -4.6374 H 0 0 0 0 0 0 -1.8836 3.3801 -4.1593 H 0 0 0 0 0 0 -3.4804 4.6747 -2.8639 H 0 0 0 0 0 0 -5.1695 1.0139 -1.2851 H 0 0 0 0 0 0 -3.5670 -0.2846 -2.5753 H 0 0 0 0 0 0 -6.0367 3.0068 -0.7210 H 0 0 0 0 0 0 -4.8247 5.5735 -1.5750 H 0 0 0 0 0 0 -9.2027 5.1527 1.5178 H 0 0 0 0 0 0 -6.3338 9.3098 2.1552 H 0 0 0 0 0 0 -6.3549 11.7870 2.1403 H 0 0 0 0 0 0 -7.5863 13.0198 0.4135 H 0 0 0 0 0 0 -8.8342 9.2921 -1.3720 H 0 0 0 0 0 0 -9.5354 13.6620 -0.7605 H 0 0 0 0 0 0 -8.0837 13.6883 -1.7913 H 0 0 0 0 0 0 -9.6851 13.5772 -2.5116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859569 > 22.743 > 9.437e-05 > 1 > ZINC03859569-4586 $$$$ ZINC03859635 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.6355 4.2343 5.1232 C 0 0 0 0 0 0 12.0951 2.9821 5.6103 O 0 0 0 0 0 0 11.3413 1.8614 5.3255 C 0 0 0 0 0 0 10.1367 1.8686 4.5794 C 0 0 0 0 0 0 9.4307 0.6696 4.3286 C 0 0 0 0 0 0 9.9359 -0.5450 4.8448 C 0 0 0 0 0 0 11.1306 -0.5628 5.5876 C 0 0 0 0 0 0 11.8247 0.6362 5.8216 C 0 0 0 0 0 0 12.9814 0.6355 6.5377 O 0 0 0 0 0 0 8.1724 0.6866 3.5599 C 0 0 0 0 0 0 7.2518 1.6564 3.7233 C 0 0 0 0 0 0 8.0486 -0.3405 2.6379 N 0 0 0 0 0 0 6.9208 -0.5159 1.8465 N 0 0 0 0 0 0 6.7160 -1.6560 1.1737 C 0 0 0 0 0 0 7.5261 -2.5817 1.2064 O 0 0 0 0 0 0 5.4364 -1.7854 0.3369 C 0 0 0 0 0 0 4.4700 -0.7400 0.6298 N 0 0 0 0 0 0 4.2746 0.4471 -0.0680 C 0 0 0 0 0 0 3.3028 1.1632 0.6022 C 0 0 0 0 0 0 2.9033 0.4132 1.7114 N 0 0 0 0 0 0 3.6151 -0.7021 1.6578 C 0 0 0 0 0 0 2.7078 2.4768 0.3064 C 0 0 0 0 0 0 1.7181 3.0275 1.1500 C 0 0 0 0 0 0 1.1522 4.2867 0.8662 C 0 0 0 0 0 0 1.5737 5.0065 -0.2675 C 0 0 0 0 0 0 2.5592 4.4668 -1.1154 C 0 0 0 0 0 0 3.1229 3.2070 -0.8281 C 0 0 0 0 0 0 0.8851 6.5470 -0.6176 Cl 0 0 0 0 0 0 12.3305 5.0166 5.4281 H 0 0 0 0 0 0 11.5860 4.2443 4.0335 H 0 0 0 0 0 0 10.6561 4.4862 5.5323 H 0 0 0 0 0 0 9.7410 2.7872 4.1767 H 0 0 0 0 0 0 9.4023 -1.4709 4.6864 H 0 0 0 0 0 0 11.5126 -1.4931 5.9817 H 0 0 0 0 0 0 13.2975 1.5274 6.5901 H 0 0 0 0 0 0 7.3967 2.4440 4.4483 H 0 0 0 0 0 0 6.3357 1.6901 3.1529 H 0 0 0 0 0 0 8.7491 -1.0721 2.5656 H 0 0 0 0 0 0 6.2552 0.2463 1.8294 H 0 0 0 0 0 0 4.9765 -2.7553 0.5288 H 0 0 0 0 0 0 5.6930 -1.7509 -0.7217 H 0 0 0 0 0 0 4.8368 0.6792 -0.9624 H 0 0 0 0 0 0 3.5337 -1.4884 2.3954 H 0 0 0 0 0 0 1.3931 2.4761 2.0199 H 0 0 0 0 0 0 0.3956 4.6983 1.5179 H 0 0 0 0 0 0 2.8815 5.0193 -1.9857 H 0 0 0 0 0 0 3.8766 2.7991 -1.4828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03859635 > -12.4544 > 0.000118515 > 1 > ZINC03859635-4587 $$$$ ZINC03859635 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 14.3924 0.5828 5.2488 C 0 0 0 0 0 0 13.4716 0.6928 6.3242 O 0 0 0 0 0 0 12.1611 1.0068 6.0280 C 0 0 0 0 0 0 11.6550 1.2050 4.7192 C 0 0 0 0 0 0 10.2921 1.5178 4.5075 C 0 0 0 0 0 0 9.4361 1.6464 5.6248 C 0 0 0 0 0 0 9.9292 1.4514 6.9277 C 0 0 0 0 0 0 11.2833 1.1315 7.1210 C 0 0 0 0 0 0 11.7702 0.9389 8.3760 O 0 0 0 0 0 0 9.7709 1.7283 3.1441 C 0 0 0 0 0 0 10.4736 2.3993 2.2117 C 0 0 0 0 0 0 8.5398 1.1368 2.9089 N 0 0 0 0 0 0 7.8820 1.2007 1.6859 N 0 0 0 0 0 0 6.7099 0.5775 1.5188 C 0 0 0 0 0 0 6.1825 -0.0782 2.4180 O 0 0 0 0 0 0 6.0231 0.6933 0.1510 C 0 0 0 0 0 0 4.5492 0.6232 0.2337 N 0 0 0 0 0 0 3.6488 1.5928 -0.1442 C 0 0 0 0 0 0 2.4053 1.0735 0.1090 C 0 0 0 0 0 0 3.8889 -0.4589 0.6895 C 0 0 0 0 0 0 1.0895 1.7055 -0.0976 C 0 0 0 0 0 0 -0.0722 0.9238 -0.3033 C 0 0 0 0 0 0 -1.3279 1.5332 -0.4978 C 0 0 0 0 0 0 -1.4415 2.9347 -0.4879 C 0 0 0 0 0 0 -0.2965 3.7248 -0.2842 C 0 0 0 0 0 0 0.9585 3.1139 -0.0914 C 0 0 0 0 0 0 -2.9765 3.6799 -0.7252 Cl 0 0 0 0 0 0 15.3805 0.3457 5.6435 H 0 0 0 0 0 0 14.1112 -0.2178 4.5634 H 0 0 0 0 0 0 14.4750 1.5200 4.6967 H 0 0 0 0 0 0 12.2991 1.1076 3.8598 H 0 0 0 0 0 0 8.3973 1.9105 5.4938 H 0 0 0 0 0 0 9.2742 1.5521 7.7809 H 0 0 0 0 0 0 12.6965 0.7449 8.3178 H 0 0 0 0 0 0 11.4359 2.8305 2.4509 H 0 0 0 0 0 0 10.1227 2.5437 1.2027 H 0 0 0 0 0 0 8.1079 0.5571 3.6236 H 0 0 0 0 0 0 8.3566 1.7342 0.9718 H 0 0 0 0 0 0 6.3670 -0.1165 -0.4940 H 0 0 0 0 0 0 6.2975 1.6340 -0.3282 H 0 0 0 0 0 0 3.9419 2.5522 -0.5517 H 0 0 0 0 0 0 4.3364 -1.3634 1.0746 H 0 0 0 0 0 0 -0.0207 -0.1543 -0.3305 H 0 0 0 0 0 0 -2.2102 0.9294 -0.6590 H 0 0 0 0 0 0 -0.3875 4.8021 -0.2744 H 0 0 0 0 0 0 1.8172 3.7484 0.0719 H 0 0 0 0 0 0 2.5801 -0.1809 0.6246 N 0 3 0 0 0 0 1.8343 -0.7907 0.9415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 20 42 1 0 0 0 20 47 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03859635 > 18.0701 > 0.000118038 > 1 > ZINC03859635-4588 $$$$ ZINC03859644 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.5726 -5.3176 9.9791 C 0 0 0 0 0 0 -6.2340 -5.1196 8.5080 C 0 0 0 0 0 0 -6.7263 -5.8734 7.6737 O 0 0 0 0 0 0 -5.3857 -4.1134 8.2339 N 0 0 0 0 0 0 -4.8829 -3.6732 6.9784 C 0 0 0 0 0 0 -3.7487 -2.8355 6.9946 C 0 0 0 0 0 0 -3.2029 -2.3460 5.7930 C 0 0 0 0 0 0 -3.7823 -2.6761 4.5517 C 0 0 0 0 0 0 -4.9261 -3.5067 4.5330 C 0 0 0 0 0 0 -5.4733 -3.9976 5.7341 C 0 0 0 0 0 0 -3.2091 -2.1731 3.4383 N 0 0 0 0 0 0 -3.5765 -2.3439 2.1032 C 0 0 0 0 0 0 -2.9663 -1.8344 1.0011 C 0 0 0 0 0 0 -3.5120 -2.1352 -0.3254 C 0 0 0 0 0 0 -4.5037 -2.8352 -0.5312 O 0 0 0 0 0 0 -2.8818 -1.5952 -1.3707 N 0 0 0 0 0 0 -1.7830 -0.8095 -1.3699 C 0 0 0 0 0 0 -1.2406 -0.2695 -2.8574 S 0 0 0 0 0 0 -1.2447 -0.5376 -0.1323 N 0 0 0 0 0 0 -1.7617 -0.9814 1.0531 C 0 0 0 0 0 0 -1.2455 -0.6561 2.1323 O 0 0 0 0 0 0 -0.0147 0.1891 -0.0493 C 0 0 0 0 0 0 -0.0282 1.5963 0.0831 C 0 0 0 0 0 0 1.1824 2.3067 0.1712 C 0 0 0 0 0 0 2.4061 1.6137 0.1313 C 0 0 0 0 0 0 2.4232 0.2109 0.0050 C 0 0 0 0 0 0 1.2113 -0.5186 -0.0854 C 0 0 0 0 0 0 1.1438 -1.8919 -0.2091 O 0 0 0 0 0 0 2.3604 -2.6174 -0.2981 C 0 0 0 0 0 0 -7.0212 -4.4157 10.3952 H 0 0 0 0 0 0 -7.2849 -6.1351 10.0967 H 0 0 0 0 0 0 -5.6770 -5.5645 10.5490 H 0 0 0 0 0 0 -5.0240 -3.6293 9.0391 H 0 0 0 0 0 0 -3.2794 -2.5634 7.9283 H 0 0 0 0 0 0 -2.3299 -1.7110 5.8341 H 0 0 0 0 0 0 -5.4111 -3.7860 3.6118 H 0 0 0 0 0 0 -6.3542 -4.6183 5.6713 H 0 0 0 0 0 0 -2.3843 -1.5969 3.5908 H 0 0 0 0 0 0 -4.4533 -2.9594 1.9712 H 0 0 0 0 0 0 -3.2732 -1.8047 -2.2755 H 0 0 0 0 0 0 -0.9650 2.1327 0.1145 H 0 0 0 0 0 0 1.1717 3.3827 0.2688 H 0 0 0 0 0 0 3.3361 2.1594 0.1984 H 0 0 0 0 0 0 3.3822 -0.2822 -0.0198 H 0 0 0 0 0 0 2.9467 -2.3078 -1.1643 H 0 0 0 0 0 0 2.9597 -2.5025 0.6060 H 0 0 0 0 0 0 2.1385 -3.6783 -0.4131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859644 > 9.87058 > 8.59835e-05 > 1 > ZINC03859644-4589 $$$$ ZINC03859649 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0467 5.2576 -0.5959 C 0 0 0 0 0 0 -0.2287 3.7790 -0.2959 C 0 0 0 0 0 0 -1.5315 3.2374 -0.2865 C 0 0 0 0 0 0 -1.7367 1.8742 -0.0034 C 0 0 0 0 0 0 -0.6392 1.0401 0.2758 C 0 0 0 0 0 0 0.6648 1.5681 0.2681 C 0 0 0 0 0 0 0.8820 2.9355 -0.0244 C 0 0 0 0 0 0 2.2221 3.4516 -0.0212 N 0 0 0 0 0 0 2.7301 3.7927 1.1942 C 0 0 0 0 0 0 2.0480 3.7497 2.2262 O 0 0 0 0 0 0 4.2129 4.1841 1.2892 C 0 0 1 0 0 0 4.4937 5.0120 2.5406 C 0 0 0 0 0 0 5.3813 4.6970 3.4027 N 0 0 0 0 0 0 5.5915 5.5061 4.6011 C 0 0 0 0 0 0 6.8162 4.8846 5.2962 C 0 0 0 0 0 0 5.9394 6.9864 4.2453 C 0 0 0 0 0 0 4.7956 7.7703 3.9590 O 0 0 0 0 0 0 4.3631 5.3751 5.5495 C 0 0 0 0 0 0 4.5096 6.1681 6.7135 O 0 0 0 0 0 0 4.5266 4.9576 -0.0011 C 0 0 0 0 0 0 5.3320 5.8947 0.0306 O 0 0 0 0 0 0 3.9504 4.5415 -1.1621 N 0 0 0 0 0 0 2.9163 3.6218 -1.2072 C 0 0 0 0 0 0 2.5116 2.7818 -2.6183 S 0 0 0 0 0 0 4.4166 5.1735 -2.3647 C 0 0 0 0 0 0 3.6782 6.2558 -2.8994 C 0 0 0 0 0 0 4.1101 6.9032 -4.0713 C 0 0 0 0 0 0 5.2855 6.4783 -4.7163 C 0 0 0 0 0 0 6.0305 5.4072 -4.1889 C 0 0 0 0 0 0 5.6069 4.7490 -3.0150 C 0 0 0 0 0 0 6.4388 3.5983 -2.4744 C 0 0 0 0 0 0 0.4528 5.3927 -1.5553 H 0 0 0 0 0 0 -1.0064 5.7727 -0.6441 H 0 0 0 0 0 0 0.5469 5.7392 0.1812 H 0 0 0 0 0 0 -2.3852 3.8657 -0.4960 H 0 0 0 0 0 0 -2.7382 1.4685 0.0011 H 0 0 0 0 0 0 -0.7972 -0.0059 0.4947 H 0 0 0 0 0 0 1.4983 0.9154 0.4825 H 0 0 0 0 0 0 3.8523 5.8913 2.6395 H 0 0 0 0 0 0 4.8182 3.2781 1.3143 H 0 0 0 0 0 0 7.6994 4.9293 4.6582 H 0 0 0 0 0 0 7.0561 5.4062 6.2233 H 0 0 0 0 0 0 6.6449 3.8377 5.5476 H 0 0 0 0 0 0 6.4463 7.4619 5.0865 H 0 0 0 0 0 0 6.6340 7.0315 3.4048 H 0 0 0 0 0 0 4.3208 7.8475 4.7763 H 0 0 0 0 0 0 3.4388 5.6749 5.0536 H 0 0 0 0 0 0 4.2271 4.3333 5.8444 H 0 0 0 0 0 0 3.8461 5.9099 7.3368 H 0 0 0 0 0 0 2.7764 6.5976 -2.4133 H 0 0 0 0 0 0 3.5409 7.7279 -4.4748 H 0 0 0 0 0 0 5.6185 6.9760 -5.6157 H 0 0 0 0 0 0 6.9331 5.0947 -4.6936 H 0 0 0 0 0 0 5.8183 2.7195 -2.3000 H 0 0 0 0 0 0 7.2235 3.3135 -3.1755 H 0 0 0 0 0 0 6.9156 3.8840 -1.5366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 40 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03859649 > 45.588 > 8.87628e-05 > 1 > 11_ANR_9_12_20_40 > 11_ANR_9_12_20_40 > ZINC03859649-4590 $$$$ ZINC03859649 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.5786 5.9060 -0.6949 C 0 0 0 0 0 0 -1.3118 4.8180 0.0718 C 0 0 0 0 0 0 -2.7212 4.8543 0.1231 C 0 0 0 0 0 0 -3.4373 3.8655 0.8223 C 0 0 0 0 0 0 -2.7493 2.8294 1.4784 C 0 0 0 0 0 0 -1.3442 2.7807 1.4345 C 0 0 0 0 0 0 -0.6153 3.7679 0.7289 C 0 0 0 0 0 0 0.8182 3.7013 0.7087 N 0 0 0 0 0 0 1.4543 4.2065 1.7982 C 0 0 0 0 0 0 0.8687 4.8312 2.6898 O 0 0 0 0 0 0 2.9691 3.9730 1.9489 C 0 0 1 0 0 0 3.6012 4.9926 2.8860 C 0 0 0 0 0 0 5.2861 5.5921 4.6400 C 0 0 0 0 0 0 4.3376 6.5160 5.4351 C 0 0 0 0 0 0 6.0313 4.6159 5.6000 C 0 0 0 0 0 0 6.1460 3.3117 5.0109 O 0 0 0 0 0 0 6.3040 6.4233 3.8101 C 0 0 0 0 0 0 7.0285 7.3102 4.6387 O 0 0 0 0 0 0 3.5341 4.0878 0.5215 C 0 0 0 0 0 0 4.6541 4.5932 0.3777 O 0 0 0 0 0 0 2.8086 3.5881 -0.5136 N 0 0 0 0 0 0 1.4894 3.1830 -0.3872 C 0 0 0 0 0 0 0.7555 2.1397 -1.4879 S 0 0 0 0 0 0 3.4539 3.5836 -1.7956 C 0 0 0 0 0 0 3.1904 4.6438 -2.6955 C 0 0 0 0 0 0 3.8172 4.6817 -3.9541 C 0 0 0 0 0 0 4.7149 3.6643 -4.3228 C 0 0 0 0 0 0 4.9854 2.6075 -3.4342 C 0 0 0 0 0 0 4.3617 2.5558 -2.1698 C 0 0 0 0 0 0 4.6739 1.3895 -1.2474 C 0 0 0 0 0 0 -0.1163 5.4938 -1.5922 H 0 0 0 0 0 0 -1.2631 6.6947 -1.0097 H 0 0 0 0 0 0 0.1914 6.3674 -0.0776 H 0 0 0 0 0 0 -3.2679 5.6412 -0.3773 H 0 0 0 0 0 0 -4.5175 3.9006 0.8524 H 0 0 0 0 0 0 -3.3029 2.0693 2.0112 H 0 0 0 0 0 0 -0.8365 1.9721 1.9392 H 0 0 0 0 0 0 3.2623 6.0227 2.8209 H 0 0 0 0 0 0 3.1444 2.9626 2.3194 H 0 0 0 0 0 0 3.5541 5.9526 5.9433 H 0 0 0 0 0 0 4.8842 7.0672 6.2021 H 0 0 0 0 0 0 3.8579 7.2593 4.7986 H 0 0 0 0 0 0 7.0189 4.9960 5.8706 H 0 0 0 0 0 0 5.4860 4.5077 6.5398 H 0 0 0 0 0 0 6.7219 2.7903 5.5648 H 0 0 0 0 0 0 7.0058 5.7673 3.2913 H 0 0 0 0 0 0 5.7964 7.0113 3.0440 H 0 0 0 0 0 0 7.6375 7.8157 4.1146 H 0 0 0 0 0 0 2.5035 5.4352 -2.4343 H 0 0 0 0 0 0 3.6086 5.4894 -4.6413 H 0 0 0 0 0 0 5.1942 3.6913 -5.2916 H 0 0 0 0 0 0 5.6745 1.8318 -3.7375 H 0 0 0 0 0 0 3.7579 0.9262 -0.8814 H 0 0 0 0 0 0 5.2410 0.6177 -1.7694 H 0 0 0 0 0 0 5.2697 1.7229 -0.3984 H 0 0 0 0 0 0 4.5310 4.6983 3.7478 N 0 3 0 0 0 0 4.9357 3.7558 3.8930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 39 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 56 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 13 56 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03859649 > 80.921 > 9.07667e-05 > 1 > 11_ANR_9_12_19_39 > 11_ANR_9_12_19_39 > ZINC03859649-4591 $$$$ ZINC03859656 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 12.4178 5.8960 2.6680 C 0 0 0 0 0 0 11.1262 6.4851 2.6395 O 0 0 0 0 0 0 10.5453 6.7200 1.4126 C 0 0 0 0 0 0 11.1511 6.4142 0.1702 C 0 0 0 0 0 0 10.4834 6.6867 -1.0397 C 0 0 0 0 0 0 9.1947 7.2732 -1.0376 C 0 0 0 0 0 0 8.5931 7.5831 0.2041 C 0 0 0 0 0 0 9.2646 7.3028 1.4153 C 0 0 0 0 0 0 7.2864 8.1677 0.2230 N 0 0 0 0 0 0 6.2366 7.2918 0.2169 C 0 0 0 0 0 0 6.4263 6.0711 0.2952 O 0 0 0 0 0 0 4.8748 7.8545 0.1357 C 0 0 0 0 0 0 3.7484 7.0974 0.1162 C 0 0 0 0 0 0 3.6455 5.7133 0.1680 N 0 0 0 0 0 0 2.4215 5.0559 0.1195 N 0 0 0 0 0 0 2.3578 3.7186 0.1536 C 0 0 0 0 0 0 3.3623 3.0087 0.1963 O 0 0 0 0 0 0 0.9809 3.1272 0.0548 C 0 0 0 0 0 0 0.7965 1.8910 -0.6030 C 0 0 0 0 0 0 -0.4854 1.3142 -0.6953 C 0 0 0 0 0 0 -1.5931 1.9651 -0.1200 C 0 0 0 0 0 0 -1.4174 3.1887 0.5537 C 0 0 0 0 0 0 -0.1354 3.7664 0.6457 C 0 0 0 0 0 0 4.7582 9.3123 0.0699 C 0 0 0 0 0 0 3.6910 9.9217 -0.0049 O 0 0 0 0 0 0 5.8968 10.0081 0.1012 N 0 0 0 0 0 0 7.1614 9.5380 0.1741 C 0 0 0 0 0 0 8.3876 10.6748 0.2062 S 0 0 0 0 0 0 8.4771 7.5687 -2.1792 O 0 0 0 0 0 0 9.0664 7.2736 -3.4364 C 0 0 0 0 0 0 12.4151 4.9071 2.2075 H 0 0 0 0 0 0 13.1547 6.5265 2.1686 H 0 0 0 0 0 0 12.7353 5.7758 3.7037 H 0 0 0 0 0 0 12.1314 5.9667 0.1164 H 0 0 0 0 0 0 10.9857 6.4334 -1.9599 H 0 0 0 0 0 0 8.7978 7.5363 2.3605 H 0 0 0 0 0 0 2.7826 7.5817 0.0544 H 0 0 0 0 0 0 4.4729 5.1140 0.2198 H 0 0 0 0 0 0 1.5966 5.6272 0.0224 H 0 0 0 0 0 0 1.6458 1.3830 -1.0396 H 0 0 0 0 0 0 -0.6164 0.3698 -1.2038 H 0 0 0 0 0 0 -2.5757 1.5206 -0.1879 H 0 0 0 0 0 0 -2.2666 3.6802 1.0066 H 0 0 0 0 0 0 -0.0185 4.6949 1.1853 H 0 0 0 0 0 0 5.8024 11.0108 0.0600 H 0 0 0 0 0 0 9.2603 6.2056 -3.5448 H 0 0 0 0 0 0 8.3812 7.5660 -4.2320 H 0 0 0 0 0 0 9.9947 7.8279 -3.5812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03859656 > 18.7449 > 0.00010847 > 1 > ZINC03859656-4592 $$$$ ZINC03859657 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2820 -0.8441 5.8276 C 0 0 0 0 0 0 -3.5562 0.2485 4.7912 C 0 0 0 0 0 0 -2.6641 0.0916 3.7014 O 0 0 0 0 0 0 -2.7234 0.9577 2.6799 C 0 0 0 0 0 0 -3.5029 1.9121 2.6001 O 0 0 0 0 0 0 -1.6836 0.6573 1.5980 C 0 0 0 0 0 0 -1.9061 1.5090 0.4828 O 0 0 0 0 0 0 -0.8020 1.8442 -0.2641 C 0 0 0 0 0 0 0.2396 0.9272 -0.5355 C 0 0 0 0 0 0 1.3277 1.3102 -1.3433 C 0 0 0 0 0 0 1.3760 2.6052 -1.8930 C 0 0 0 0 0 0 0.3396 3.5207 -1.6283 C 0 0 0 0 0 0 -0.7395 3.1516 -0.8002 C 0 0 0 0 0 0 -1.8263 4.1086 -0.5402 C 0 0 0 0 0 0 -2.2331 4.6064 0.6562 C 0 0 0 0 0 0 -1.5106 4.3942 1.9227 C 0 0 0 0 0 0 -0.4138 3.8485 2.0445 O 0 0 0 0 0 0 -2.1026 4.8476 3.0310 N 0 0 0 0 0 0 -3.2746 5.4831 3.1179 C 0 0 0 0 0 0 -3.6933 5.8083 4.2282 O 0 0 0 0 0 0 -3.9288 5.7583 1.9583 N 0 0 0 0 0 0 -3.4724 5.3996 0.7232 C 0 0 0 0 0 0 -4.0902 5.7308 -0.2968 O 0 0 0 0 0 0 -5.1736 6.4487 2.0467 C 0 0 0 0 0 0 -5.2034 7.8611 2.0998 C 0 0 0 0 0 0 -6.4360 8.5370 2.1874 C 0 0 0 0 0 0 -7.6402 7.8082 2.2216 C 0 0 0 0 0 0 -7.6145 6.4016 2.1683 C 0 0 0 0 0 0 -6.3848 5.7206 2.0811 C 0 0 0 0 0 0 -9.1474 8.6392 2.3291 Cl 0 0 0 0 0 0 -3.4254 -1.8362 5.3990 H 0 0 0 0 0 0 -2.2596 -0.7827 6.2010 H 0 0 0 0 0 0 -3.9553 -0.7474 6.6793 H 0 0 0 0 0 0 -3.4243 1.2343 5.2401 H 0 0 0 0 0 0 -4.5869 0.1838 4.4389 H 0 0 0 0 0 0 -1.7576 -0.3864 1.2923 H 0 0 0 0 0 0 -0.6914 0.8214 2.0207 H 0 0 0 0 0 0 0.2061 -0.0781 -0.1438 H 0 0 0 0 0 0 2.1206 0.6061 -1.5499 H 0 0 0 0 0 0 2.2068 2.8964 -2.5194 H 0 0 0 0 0 0 0.3811 4.5128 -2.0537 H 0 0 0 0 0 0 -2.4273 4.3191 -1.4132 H 0 0 0 0 0 0 -1.6225 4.6757 3.8985 H 0 0 0 0 0 0 -4.2855 8.4298 2.0741 H 0 0 0 0 0 0 -6.4600 9.6158 2.2283 H 0 0 0 0 0 0 -8.5400 5.8457 2.1937 H 0 0 0 0 0 0 -6.3749 4.6409 2.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03859657 > -5.99472 > 7.70888e-05 > 1 > ZINC03859657-4593 $$$$ ZINC03859713 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7339 2.3979 0.1241 C 0 0 0 0 0 0 3.9335 2.8882 1.3375 C 0 0 0 0 0 0 2.6722 3.5183 0.9432 N 0 0 0 0 0 0 2.7839 4.9716 0.8042 C 0 0 0 0 0 0 2.3787 5.7039 2.0898 C 0 0 0 0 0 0 1.5152 2.8267 0.7223 C 0 0 0 0 0 0 1.4957 1.4109 0.7233 C 0 0 0 0 0 0 0.3041 0.6965 0.4980 C 0 0 0 0 0 0 -0.9102 1.3709 0.2587 C 0 0 0 0 0 0 -0.9052 2.7830 0.2542 C 0 0 0 0 0 0 0.2883 3.4951 0.4840 C 0 0 0 0 0 0 -2.0570 3.4800 0.0186 O 0 0 0 0 0 0 -2.1721 0.6384 0.0358 C 0 0 0 0 0 0 -2.4099 -0.4517 -0.7300 C 0 0 0 0 0 0 -1.5232 -1.1546 -1.6401 C 0 0 0 0 0 0 -0.3569 -0.9263 -1.9440 O 0 0 0 0 0 0 -2.2435 -2.1474 -2.1461 N 0 0 0 0 0 0 -3.5532 -2.1368 -1.6770 N 0 0 0 0 0 0 -3.6965 -1.1187 -0.8089 C 0 0 0 0 0 0 -4.7238 -0.8200 -0.2000 O 0 0 0 0 0 0 -4.5037 -3.1152 -2.0935 C 0 0 0 0 0 0 -5.8856 -2.8173 -2.1708 C 0 0 0 0 0 0 -6.8050 -3.7929 -2.6035 C 0 0 0 0 0 0 -6.3536 -5.0752 -2.9679 C 0 0 0 0 0 0 -4.9823 -5.3804 -2.8991 C 0 0 0 0 0 0 -4.0619 -4.4065 -2.4674 C 0 0 0 0 0 0 -4.3666 -7.1111 -3.3911 Br 0 0 0 0 0 0 5.6672 1.9315 0.4394 H 0 0 0 0 0 0 4.1766 1.6639 -0.4577 H 0 0 0 0 0 0 4.9850 3.2244 -0.5409 H 0 0 0 0 0 0 4.5392 3.5977 1.9035 H 0 0 0 0 0 0 3.7468 2.0679 2.0312 H 0 0 0 0 0 0 3.8096 5.2404 0.5465 H 0 0 0 0 0 0 2.1864 5.3187 -0.0394 H 0 0 0 0 0 0 1.3474 5.4886 2.3688 H 0 0 0 0 0 0 3.0153 5.4132 2.9255 H 0 0 0 0 0 0 2.4689 6.7829 1.9642 H 0 0 0 0 0 0 2.3934 0.8375 0.8893 H 0 0 0 0 0 0 0.3348 -0.3821 0.5151 H 0 0 0 0 0 0 0.2316 4.5714 0.4751 H 0 0 0 0 0 0 -2.7773 2.9183 -0.2209 H 0 0 0 0 0 0 -2.9957 0.9907 0.6417 H 0 0 0 0 0 0 -2.0204 -2.8118 -2.8694 H 0 0 0 0 0 0 -6.2580 -1.8381 -1.9034 H 0 0 0 0 0 0 -7.8580 -3.5559 -2.6559 H 0 0 0 0 0 0 -7.0564 -5.8260 -3.2994 H 0 0 0 0 0 0 -3.0182 -4.6768 -2.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03859713 > 10.1863 > 5.90877e-05 > 1 > ZINC03859713-4594 $$$$ ZINC03859714 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.6901 5.9739 -2.6801 C 0 0 0 0 0 0 -4.8948 5.6889 -1.1867 C 0 0 0 0 0 0 -4.8239 4.2576 -0.8872 N 0 0 0 0 0 0 -6.1382 3.6124 -0.8873 C 0 0 0 0 0 0 -6.7571 3.5696 0.5158 C 0 0 0 0 0 0 -3.6588 3.5948 -0.6253 C 0 0 0 0 0 0 -2.4027 4.2265 -0.7926 C 0 0 0 0 0 0 -1.2008 3.5441 -0.5264 C 0 0 0 0 0 0 -1.2113 2.2086 -0.0762 C 0 0 0 0 0 0 -2.4570 1.5663 0.0956 C 0 0 0 0 0 0 -3.6578 2.2500 -0.1776 C 0 0 0 0 0 0 -2.5159 0.2749 0.5393 O 0 0 0 0 0 0 0.0400 1.4732 0.1908 C 0 0 0 0 0 0 1.1476 1.8747 0.8565 C 0 0 0 0 0 0 2.3421 1.0698 0.9837 C 0 0 0 0 0 0 2.5715 -0.0457 0.5248 O 0 0 0 0 0 0 3.1882 1.7830 1.7138 N 0 0 0 0 0 0 2.6470 3.0100 2.0844 N 0 0 0 0 0 0 1.3940 3.1044 1.5991 C 0 0 0 0 0 0 0.6289 4.0488 1.7855 O 0 0 0 0 0 0 3.3768 3.9324 2.8916 C 0 0 0 0 0 0 3.1871 5.3302 2.7703 C 0 0 0 0 0 0 3.9328 6.2251 3.5623 C 0 0 0 0 0 0 4.8797 5.7338 4.4804 C 0 0 0 0 0 0 5.0796 4.3472 4.6054 C 0 0 0 0 0 0 4.3353 3.4511 3.8146 C 0 0 0 0 0 0 6.3589 3.6777 5.8429 Br 0 0 0 0 0 0 -3.7202 5.6208 -3.0295 H 0 0 0 0 0 0 -5.4562 5.4847 -3.2818 H 0 0 0 0 0 0 -4.7454 7.0439 -2.8802 H 0 0 0 0 0 0 -5.8638 6.0829 -0.8762 H 0 0 0 0 0 0 -4.1674 6.2377 -0.5876 H 0 0 0 0 0 0 -6.8113 4.1463 -1.5600 H 0 0 0 0 0 0 -6.0670 2.6077 -1.3053 H 0 0 0 0 0 0 -6.1304 3.0185 1.2168 H 0 0 0 0 0 0 -6.8958 4.5741 0.9157 H 0 0 0 0 0 0 -7.7329 3.0845 0.4928 H 0 0 0 0 0 0 -2.3289 5.2454 -1.1369 H 0 0 0 0 0 0 -0.2654 4.0604 -0.6780 H 0 0 0 0 0 0 -4.5794 1.7132 -0.0212 H 0 0 0 0 0 0 -1.6699 -0.0599 0.7920 H 0 0 0 0 0 0 0.0909 0.5063 -0.2908 H 0 0 0 0 0 0 4.1394 1.5980 1.9880 H 0 0 0 0 0 0 2.4701 5.7334 2.0686 H 0 0 0 0 0 0 3.7770 7.2900 3.4646 H 0 0 0 0 0 0 5.4527 6.4176 5.0900 H 0 0 0 0 0 0 4.5028 2.3928 3.9449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03859714 > 10.2702 > 8.50693e-05 > 1 > ZINC03859714-4595 $$$$ ZINC03859730 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3749 1.0249 0.1921 C 0 0 0 0 0 0 1.0740 1.8041 0.1020 C 0 0 0 0 0 0 -0.1457 1.0991 0.0245 C 0 0 0 0 0 0 -1.3672 1.7927 -0.0639 C 0 0 0 0 0 0 -1.3788 3.1992 -0.0778 C 0 0 0 0 0 0 -0.1687 3.9129 -0.0014 C 0 0 0 0 0 0 1.0636 3.2246 0.0938 C 0 0 0 0 0 0 2.2820 3.9798 0.1638 N 0 0 0 0 0 0 2.8848 4.2707 -1.0306 C 0 0 0 0 0 0 2.3884 3.8915 -2.1006 O 0 0 0 0 0 0 4.1426 5.0439 -0.9983 C 0 0 0 0 0 0 4.8476 5.3816 -2.1099 C 0 0 0 0 0 0 4.5416 5.0855 -3.4385 N 0 0 0 0 0 0 5.2500 5.3523 -4.5558 C 0 0 0 0 0 0 6.5075 5.9980 -4.5460 C 0 0 0 0 0 0 7.1946 6.2439 -5.7504 C 0 0 0 0 0 0 6.6407 5.8419 -6.9888 C 0 0 0 0 0 0 5.3817 5.2071 -6.9963 C 0 0 0 0 0 0 4.6967 4.9614 -5.7914 C 0 0 0 0 0 0 7.2634 6.0702 -8.2470 N 0 0 0 0 0 0 8.5466 6.3608 -8.5229 C 0 0 0 0 0 0 9.4409 6.4628 -7.6883 O 0 0 0 0 0 0 8.8802 6.5516 -9.9961 C 0 0 0 0 0 0 4.6371 5.4566 0.3176 C 0 0 0 0 0 0 5.6646 6.1074 0.5061 O 0 0 0 0 0 0 3.9086 5.0903 1.3739 N 0 0 0 0 0 0 2.7611 4.3781 1.3932 C 0 0 0 0 0 0 2.0892 4.0796 2.8947 S 0 0 0 0 0 0 3.0093 1.2424 -0.6673 H 0 0 0 0 0 0 2.9152 1.2861 1.1019 H 0 0 0 0 0 0 2.1943 -0.0500 0.2098 H 0 0 0 0 0 0 -0.1526 0.0188 0.0324 H 0 0 0 0 0 0 -2.2964 1.2442 -0.1216 H 0 0 0 0 0 0 -2.3163 3.7314 -0.1463 H 0 0 0 0 0 0 -0.1912 4.9926 -0.0128 H 0 0 0 0 0 0 5.7554 5.9541 -1.9932 H 0 0 0 0 0 0 3.6738 4.5737 -3.5820 H 0 0 0 0 0 0 6.9755 6.3180 -3.6293 H 0 0 0 0 0 0 8.1462 6.7506 -5.6952 H 0 0 0 0 0 0 4.9291 4.8945 -7.9256 H 0 0 0 0 0 0 3.7363 4.4679 -5.8259 H 0 0 0 0 0 0 6.6686 5.9584 -9.0516 H 0 0 0 0 0 0 8.2830 7.3564 -10.4245 H 0 0 0 0 0 0 9.9328 6.8111 -10.1151 H 0 0 0 0 0 0 8.6927 5.6343 -10.5538 H 0 0 0 0 0 0 4.2613 5.3824 2.2721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03859730 > 15.944 > 0.000110744 > 1 > ZINC03859730-4596 $$$$ ZINC03859779 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.8838 15.2418 0.4922 C 0 0 0 0 0 0 4.5619 15.0777 0.9842 O 0 0 0 0 0 0 3.9647 13.8452 0.8353 C 0 0 0 0 0 0 2.6304 13.7250 1.2676 C 0 0 0 0 0 0 1.9409 12.5030 1.1497 C 0 0 0 0 0 0 2.5728 11.3699 0.5982 C 0 0 0 0 0 0 3.9140 11.4861 0.1705 C 0 0 0 0 0 0 4.6042 12.7085 0.2839 C 0 0 0 0 0 0 1.7994 10.1163 0.4951 C 0 0 0 0 0 0 1.7927 9.1537 -0.4550 C 0 0 0 0 0 0 2.5225 9.1999 -1.7140 C 0 0 0 0 0 0 2.8177 10.2275 -2.3200 O 0 0 0 0 0 0 2.7518 7.9467 -2.1509 N 0 0 0 0 0 0 3.5078 7.4681 -3.1768 C 0 0 0 0 0 0 4.6507 8.2273 -4.1172 S 0 0 0 0 0 0 3.2984 6.1432 -3.3664 N 0 0 0 0 0 0 2.0903 5.4208 -3.1555 N 0 0 0 0 0 0 1.6831 5.0262 -1.9390 C 0 0 0 0 0 0 2.2179 5.4187 -0.9037 O 0 0 0 0 0 0 0.5424 4.0576 -1.8909 C 0 0 0 0 0 0 0.4651 3.1016 -0.8583 C 0 0 0 0 0 0 -0.6297 2.2183 -0.8273 C 0 0 0 0 0 0 -1.6150 2.3308 -1.8223 C 0 0 0 0 0 0 -1.5605 3.2514 -2.8041 N 0 0 0 0 0 0 -0.5134 4.0983 -2.8251 C 0 0 0 0 0 0 6.5871 14.5933 1.0163 H 0 0 0 0 0 0 5.9381 15.0439 -0.5792 H 0 0 0 0 0 0 6.2025 16.2715 0.6534 H 0 0 0 0 0 0 2.1300 14.5842 1.6890 H 0 0 0 0 0 0 0.9149 12.4440 1.4818 H 0 0 0 0 0 0 4.4328 10.6381 -0.2502 H 0 0 0 0 0 0 5.6248 12.7451 -0.0635 H 0 0 0 0 0 0 1.1631 9.9333 1.3486 H 0 0 0 0 0 0 1.1667 8.2942 -0.2644 H 0 0 0 0 0 0 2.3534 7.2226 -1.5684 H 0 0 0 0 0 0 3.8955 5.6577 -4.0228 H 0 0 0 0 0 0 1.6833 5.1170 -4.0283 H 0 0 0 0 0 0 1.2347 3.0402 -0.1016 H 0 0 0 0 0 0 -0.7165 1.4698 -0.0531 H 0 0 0 0 0 0 -2.4683 1.6687 -1.8285 H 0 0 0 0 0 0 -0.5225 4.8268 -3.6229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03859779 > -38.7605 > 0.000133549 > 1 > ZINC03859779-4597 $$$$ ZINC03859783 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.5787 8.4299 -0.1757 C 0 0 0 0 0 0 -2.2931 7.2411 0.1254 O 0 0 0 0 0 0 -1.6150 6.0401 0.0847 C 0 0 0 0 0 0 -0.2239 5.9338 -0.1578 C 0 0 0 0 0 0 0.4048 4.6764 -0.1837 C 0 0 0 0 0 0 -0.3393 3.4973 0.0270 C 0 0 0 0 0 0 -1.7236 3.6045 0.2707 C 0 0 0 0 0 0 -2.3707 4.8658 0.3024 C 0 0 0 0 0 0 -3.7215 5.0257 0.5374 O 0 0 0 0 0 0 -4.5245 3.8666 0.6953 C 0 0 0 0 0 0 0.2690 2.1517 0.0062 C 0 0 0 0 0 0 1.2448 1.6338 -0.7743 C 0 0 0 0 0 0 1.8744 2.3073 -1.9014 C 0 0 0 0 0 0 1.3375 3.1659 -2.5976 O 0 0 0 0 0 0 3.1002 1.7904 -2.1115 N 0 0 0 0 0 0 4.1184 2.1747 -2.9291 C 0 0 0 0 0 0 4.3385 3.5842 -3.7845 S 0 0 0 0 0 0 5.1072 1.2489 -2.9528 N 0 0 0 0 0 0 4.9723 -0.1626 -2.8277 N 0 0 0 0 0 0 4.8067 -0.7747 -1.6449 C 0 0 0 0 0 0 4.5686 -0.1571 -0.6086 O 0 0 0 0 0 0 4.9424 -2.2657 -1.6323 C 0 0 0 0 0 0 5.4523 -2.9233 -0.4948 C 0 0 0 0 0 0 5.5484 -4.3269 -0.5044 C 0 0 0 0 0 0 5.1192 -5.0243 -1.6460 C 0 0 0 0 0 0 4.6145 -4.4079 -2.7321 N 0 0 0 0 0 0 4.5192 -3.0645 -2.7149 C 0 0 0 0 0 0 -0.7880 8.6146 0.5524 H 0 0 0 0 0 0 -1.1489 8.3944 -1.1778 H 0 0 0 0 0 0 -2.2626 9.2777 -0.1408 H 0 0 0 0 0 0 0.3889 6.8043 -0.3298 H 0 0 0 0 0 0 1.4680 4.6324 -0.3669 H 0 0 0 0 0 0 -2.2802 2.6946 0.4287 H 0 0 0 0 0 0 -4.4874 3.2318 -0.1910 H 0 0 0 0 0 0 -4.2226 3.2889 1.5698 H 0 0 0 0 0 0 -5.5619 4.1670 0.8417 H 0 0 0 0 0 0 -0.1134 1.4942 0.7732 H 0 0 0 0 0 0 1.5559 0.6240 -0.5497 H 0 0 0 0 0 0 3.3406 1.0233 -1.4980 H 0 0 0 0 0 0 5.9660 1.4849 -3.4324 H 0 0 0 0 0 0 5.1757 -0.6323 -3.6983 H 0 0 0 0 0 0 5.7706 -2.3625 0.3729 H 0 0 0 0 0 0 5.9402 -4.8618 0.3485 H 0 0 0 0 0 0 5.1793 -6.1019 -1.6871 H 0 0 0 0 0 0 4.0952 -2.6185 -3.6029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03859783 > -32.0958 > 0.000118582 > 1 > ZINC03859783-4598 $$$$ ZINC03859786 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.0546 0.6745 -0.0687 C 0 0 0 0 0 0 2.3898 1.9705 -0.0787 N 0 0 0 0 0 0 1.0194 2.2216 -0.0873 C 0 0 0 0 0 0 0.8510 3.5611 -0.0898 C 0 0 0 0 0 0 2.0763 4.2167 -0.0882 N 0 0 0 0 0 0 2.9430 3.2060 -0.0805 C 0 0 0 0 0 0 4.3122 3.3735 -0.0744 N 0 0 0 0 0 0 5.1547 4.5503 -0.0970 C 0 0 0 0 0 0 6.5688 4.1727 0.3687 C 0 0 2 0 0 0 6.5183 3.8491 1.4102 H 0 0 0 0 0 0 7.5457 5.3314 0.2641 C 0 0 0 0 0 0 7.8540 5.8990 -0.9929 C 0 0 0 0 0 0 8.7614 6.9725 -1.0840 C 0 0 0 0 0 0 9.3678 7.4835 0.0794 C 0 0 0 0 0 0 9.0666 6.9205 1.3342 C 0 0 0 0 0 0 8.1587 5.8475 1.4262 C 0 0 0 0 0 0 6.9902 3.0597 -0.3970 O 0 0 0 0 0 0 -0.4657 4.0764 -0.0944 N 0 0 0 0 0 0 -1.5491 3.2360 -0.0897 C 0 0 0 0 0 0 -2.6910 3.7064 -0.0788 O 0 0 0 0 0 0 -1.3346 1.8714 -0.1037 N 0 0 0 0 0 0 -0.1009 1.2848 -0.0887 C 0 0 0 0 0 0 0.0984 0.0670 -0.0864 O 0 0 0 0 0 0 -2.5087 0.9777 -0.0014 C 0 0 0 0 0 0 -2.8691 0.6350 1.4377 C 0 0 0 0 0 0 -2.3455 -0.5265 2.0442 C 0 0 0 0 0 0 -2.6670 -0.8337 3.3808 C 0 0 0 0 0 0 -3.5121 0.0183 4.1167 C 0 0 0 0 0 0 -4.0359 1.1784 3.5154 C 0 0 0 0 0 0 -3.7151 1.4869 2.1789 C 0 0 0 0 0 0 -3.9033 -0.3577 5.7538 Cl 0 0 0 0 0 0 -0.6602 5.5292 -0.0903 C 0 0 0 0 0 0 2.7752 0.1134 -0.9608 H 0 0 0 0 0 0 4.1386 0.7782 -0.0495 H 0 0 0 0 0 0 2.7455 0.1122 0.8128 H 0 0 0 0 0 0 4.8837 2.5369 -0.0890 H 0 0 0 0 0 0 5.1617 4.9530 -1.1100 H 0 0 0 0 0 0 4.7296 5.3200 0.5492 H 0 0 0 0 0 0 7.3934 5.5207 -1.8936 H 0 0 0 0 0 0 8.9927 7.4058 -2.0466 H 0 0 0 0 0 0 10.0642 8.3067 0.0095 H 0 0 0 0 0 0 9.5332 7.3114 2.2270 H 0 0 0 0 0 0 7.9378 5.4218 2.3945 H 0 0 0 0 0 0 7.2333 3.3811 -1.2520 H 0 0 0 0 0 0 -3.3852 1.4075 -0.4900 H 0 0 0 0 0 0 -2.3431 0.0509 -0.5545 H 0 0 0 0 0 0 -1.6923 -1.1850 1.4887 H 0 0 0 0 0 0 -2.2649 -1.7229 3.8437 H 0 0 0 0 0 0 -4.6838 1.8318 4.0810 H 0 0 0 0 0 0 -4.1212 2.3811 1.7266 H 0 0 0 0 0 0 -1.2488 5.8391 -0.9548 H 0 0 0 0 0 0 -1.1924 5.8386 0.8102 H 0 0 0 0 0 0 0.2806 6.0789 -0.1212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03859786 > 9_S_17_8_11_10 > -32.1348 > 9.86849e-05 > 1 > 9_S_17_8_11_10 > 9_S_17_8_11_10 > ZINC03859786-4599 $$$$ ZINC03859786 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.1391 0.6246 0.0609 C 0 0 0 0 0 0 2.4589 1.9279 0.1726 N 0 0 0 0 0 0 1.1159 2.2128 0.1019 C 0 0 0 0 0 0 0.9563 3.5398 0.2588 C 0 0 0 0 0 0 3.1033 3.0973 0.3576 C 0 0 0 0 0 0 4.4191 3.2438 0.4595 N 0 0 0 0 0 0 5.1891 4.4709 0.3426 C 0 0 0 0 0 0 6.6885 4.1418 0.4411 C 0 0 2 0 0 0 6.9327 3.8266 1.4579 H 0 0 0 0 0 0 7.5434 5.3435 0.0851 C 0 0 0 0 0 0 7.7766 5.6823 -1.2665 C 0 0 0 0 0 0 8.5666 6.8021 -1.5914 C 0 0 0 0 0 0 9.1270 7.5893 -0.5675 C 0 0 0 0 0 0 8.8978 7.2566 0.7811 C 0 0 0 0 0 0 8.1079 6.1368 1.1072 C 0 0 0 0 0 0 6.9209 3.0381 -0.4145 O 0 0 0 0 0 0 -0.3280 4.1281 0.2349 N 0 0 0 0 0 0 -1.4393 3.3451 0.0663 C 0 0 0 0 0 0 -2.5501 3.8724 0.0744 O 0 0 0 0 0 0 -1.2795 1.9878 -0.1106 N 0 0 0 0 0 0 -0.0772 1.3399 -0.1075 C 0 0 0 0 0 0 0.0707 0.1284 -0.2648 O 0 0 0 0 0 0 -2.4963 1.1466 -0.1618 C 0 0 0 0 0 0 -2.9377 0.6828 1.2188 C 0 0 0 0 0 0 -2.4651 -0.5397 1.7431 C 0 0 0 0 0 0 -2.8556 -0.9556 3.0309 C 0 0 0 0 0 0 -3.7203 -0.1541 3.7998 C 0 0 0 0 0 0 -4.1984 1.0628 3.2782 C 0 0 0 0 0 0 -3.8091 1.4811 1.9907 C 0 0 0 0 0 0 -4.1889 -0.6592 5.3796 Cl 0 0 0 0 0 0 -0.4841 5.5778 0.4129 C 0 0 0 0 0 0 3.3505 0.4161 -0.9888 H 0 0 0 0 0 0 4.0733 0.6293 0.6243 H 0 0 0 0 0 0 2.5080 -0.1661 0.4674 H 0 0 0 0 0 0 5.0434 2.4619 0.2576 H 0 0 0 0 0 0 4.9773 4.9292 -0.6252 H 0 0 0 0 0 0 4.9102 5.1885 1.1156 H 0 0 0 0 0 0 7.3527 5.0829 -2.0601 H 0 0 0 0 0 0 8.7476 7.0566 -2.6263 H 0 0 0 0 0 0 9.7369 8.4465 -0.8169 H 0 0 0 0 0 0 9.3336 7.8603 1.5650 H 0 0 0 0 0 0 7.9447 5.8919 2.1471 H 0 0 0 0 0 0 7.8597 2.9081 -0.4591 H 0 0 0 0 0 0 -3.3285 1.6664 -0.6416 H 0 0 0 0 0 0 -2.3490 0.2704 -0.7975 H 0 0 0 0 0 0 -1.8060 -1.1709 1.1630 H 0 0 0 0 0 0 -2.4972 -1.8931 3.4316 H 0 0 0 0 0 0 -4.8690 1.6712 3.8681 H 0 0 0 0 0 0 -4.1919 2.4145 1.6016 H 0 0 0 0 0 0 -1.0169 6.0144 -0.4347 H 0 0 0 0 0 0 -1.0679 5.7920 1.3108 H 0 0 0 0 0 0 0.4633 6.1072 0.5056 H 0 0 0 0 0 0 2.2002 4.0910 0.4206 N 0 3 0 0 0 0 2.4289 5.0653 0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 17 1 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 53 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859786 > 8_S_16_7_10_9 > -3.11536 > 9.56504e-05 > 1 > 8_S_16_7_10_9 > 8_S_16_7_10_9 > ZINC03859786-4600 $$$$ ZINC03859816 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0167 5.1334 -2.6118 C 0 0 0 0 0 0 0.8714 4.6257 -1.6264 O 0 0 0 0 0 0 0.4043 3.6348 -0.7860 C 0 0 0 0 0 0 -0.8494 2.9943 -0.9242 C 0 0 0 0 0 0 -1.2541 2.0028 -0.0049 C 0 0 0 0 0 0 -0.3849 1.6266 1.0391 C 0 0 0 0 0 0 0.8789 2.2479 1.1915 C 0 0 0 0 0 0 1.2534 3.2488 0.2690 C 0 0 0 0 0 0 2.4582 3.8770 0.3726 O 0 0 0 0 0 0 1.7764 1.9326 2.1913 O 0 0 0 0 0 0 1.3961 0.9721 3.1637 C 0 0 0 0 0 0 -2.5461 1.3079 -0.1480 C 0 0 0 0 0 0 -3.8110 1.8116 -0.2360 C 0 0 0 0 0 0 -4.9137 0.8810 -0.4994 C 0 0 0 0 0 0 -4.7520 -0.3792 -0.7366 N 0 0 0 0 0 0 -6.1769 1.4977 -0.5178 N 0 0 0 0 0 0 -7.4134 0.8280 -0.6044 C 0 0 0 0 0 0 -8.4570 1.6248 -0.8529 C 0 0 0 0 0 0 -8.0581 3.3157 -0.9087 S 0 0 0 0 0 0 -6.3342 2.8848 -0.5320 C 0 0 0 0 0 0 -5.3796 3.7308 -0.3112 N 0 0 0 0 0 0 -4.0964 3.2598 -0.0258 C 0 0 0 0 0 0 -3.2564 4.0576 0.3854 O 0 0 0 0 0 0 -7.6337 -0.6268 -0.4740 C 0 0 0 0 0 0 -8.1357 -1.3641 -1.5675 C 0 0 0 0 0 0 -8.3786 -2.7454 -1.4335 C 0 0 0 0 0 0 -8.1262 -3.3900 -0.2065 C 0 0 0 0 0 0 -7.6305 -2.6544 0.8879 C 0 0 0 0 0 0 -7.3869 -1.2731 0.7563 C 0 0 0 0 0 0 0.4668 5.9515 -3.1457 H 0 0 0 0 0 0 -0.2756 4.3691 -3.3457 H 0 0 0 0 0 0 -0.9297 5.5273 -2.1625 H 0 0 0 0 0 0 -1.5223 3.2539 -1.7266 H 0 0 0 0 0 0 -0.7102 0.8566 1.7209 H 0 0 0 0 0 0 2.5171 4.5165 -0.3222 H 0 0 0 0 0 0 0.5021 1.2846 3.7049 H 0 0 0 0 0 0 1.2246 -0.0057 2.7119 H 0 0 0 0 0 0 2.1998 0.8619 3.8915 H 0 0 0 0 0 0 -2.3952 0.2482 -0.2775 H 0 0 0 0 0 0 -3.7795 -0.6411 -0.7021 H 0 0 0 0 0 0 -9.4819 1.3030 -0.9645 H 0 0 0 0 0 0 -8.3266 -0.8745 -2.5112 H 0 0 0 0 0 0 -8.7554 -3.3112 -2.2731 H 0 0 0 0 0 0 -8.3096 -4.4501 -0.1057 H 0 0 0 0 0 0 -7.4336 -3.1496 1.8275 H 0 0 0 0 0 0 -7.0025 -0.7116 1.5949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03859816 > 56.4416 > 0.000114011 > 1 > ZINC03859816-4601 $$$$ ZINC03859882 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.2033 1.8290 -2.1306 C 0 0 0 0 0 0 -3.5631 2.0603 -0.7169 N 0 0 0 0 0 0 -4.3130 1.1347 -0.0518 C 0 0 0 0 0 0 -4.7225 0.0934 -0.5715 O 0 0 0 0 0 0 -4.6109 1.4718 1.3684 C 0 0 0 0 0 0 -5.3581 0.7313 2.3403 C 0 0 0 0 0 0 -5.4180 1.3914 3.5428 C 0 0 0 0 0 0 -4.5683 2.9137 3.5008 S 0 0 0 0 0 0 -4.1173 2.6591 1.8378 C 0 0 0 0 0 0 -3.3647 3.5854 1.1565 N 0 0 0 0 0 0 -3.1161 3.2573 -0.0805 C 0 0 0 0 0 0 -2.3666 4.0963 -0.8860 N 0 0 0 0 0 0 -1.8567 5.2969 -0.4190 N 0 0 0 0 0 0 -1.1299 6.0621 -1.2337 C 0 0 0 0 0 0 -0.9226 5.7117 -2.3959 O 0 0 0 0 0 0 -0.7011 7.2929 -0.5901 C 0 0 0 0 0 0 0.3326 8.0689 -0.9877 C 0 0 0 0 0 0 1.3367 7.8632 -2.0488 C 0 0 0 0 0 0 1.9441 6.6102 -2.2905 C 0 0 0 0 0 0 2.9022 6.4629 -3.3124 C 0 0 0 0 0 0 3.2657 7.5693 -4.1026 C 0 0 0 0 0 0 2.6697 8.8224 -3.8676 C 0 0 0 0 0 0 1.7115 8.9664 -2.8451 C 0 0 0 0 0 0 -6.1231 0.9033 4.7645 C 0 0 0 0 0 0 -7.1146 -0.2259 4.4324 C 0 0 0 0 0 0 -6.5013 -1.2458 3.4524 C 0 0 0 0 0 0 -6.0427 -0.5947 2.1296 C 0 0 0 0 0 0 -3.5842 0.8904 -2.5360 H 0 0 0 0 0 0 -2.1199 1.7939 -2.2532 H 0 0 0 0 0 0 -3.6058 2.6190 -2.7661 H 0 0 0 0 0 0 -2.1302 3.9197 -1.8551 H 0 0 0 0 0 0 -2.0789 5.5043 0.5471 H 0 0 0 0 0 0 -1.2695 7.6407 0.2600 H 0 0 0 0 0 0 0.4848 8.9756 -0.4207 H 0 0 0 0 0 0 1.6818 5.7520 -1.6904 H 0 0 0 0 0 0 3.3566 5.4991 -3.4895 H 0 0 0 0 0 0 3.9992 7.4565 -4.8879 H 0 0 0 0 0 0 2.9450 9.6736 -4.4731 H 0 0 0 0 0 0 1.2582 9.9325 -2.6776 H 0 0 0 0 0 0 -5.3806 0.5387 5.4750 H 0 0 0 0 0 0 -6.6426 1.7268 5.2556 H 0 0 0 0 0 0 -7.4486 -0.7161 5.3473 H 0 0 0 0 0 0 -8.0038 0.2057 3.9708 H 0 0 0 0 0 0 -5.6364 -1.7030 3.9349 H 0 0 0 0 0 0 -7.2005 -2.0570 3.2476 H 0 0 0 0 0 0 -6.9099 -0.4472 1.4852 H 0 0 0 0 0 0 -5.3891 -1.2868 1.5977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03859882 > -12.1147 > 0.000110721 > 1 > ZINC03859882-4602 $$$$ ZINC03859913 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.4415 7.2075 -3.2189 C 0 0 0 0 0 0 10.5691 6.2093 -2.2084 S 0 0 0 0 0 0 9.7795 4.6635 -1.8693 C 0 0 0 0 0 0 10.3213 3.8297 -0.8730 C 0 0 0 0 0 0 9.7158 2.5929 -0.5774 C 0 0 0 0 0 0 8.5569 2.1825 -1.2677 C 0 0 0 0 0 0 8.0316 3.0109 -2.2829 C 0 0 0 0 0 0 8.6333 4.2496 -2.5793 C 0 0 0 0 0 0 7.9720 0.8637 -0.9731 C 0 0 0 0 0 0 6.7188 0.5157 -0.5646 C 0 0 0 0 0 0 5.6820 1.4937 -0.2133 C 0 0 0 0 0 0 5.7925 2.7805 -0.2224 N 0 0 0 0 0 0 4.4745 0.9118 0.1757 N 0 0 0 0 0 0 4.2656 -0.4586 0.2401 C 0 0 0 0 0 0 5.1550 -1.3535 -0.0484 N 0 0 0 0 0 0 6.4287 -0.9422 -0.4586 C 0 0 0 0 0 0 7.2712 -1.8004 -0.7231 O 0 0 0 0 0 0 2.5777 -0.7335 0.7850 S 0 0 0 0 0 0 2.3822 1.0305 0.8542 C 0 0 0 0 0 0 3.4352 1.6861 0.5153 N 0 0 0 0 0 0 1.1464 1.7410 1.2575 C 0 0 0 0 0 0 -0.0002 0.9913 1.6033 C 0 0 0 0 0 0 -1.1793 1.6606 1.9874 C 0 0 0 0 0 0 -1.2119 3.0694 2.0255 C 0 0 0 0 0 0 -0.0674 3.8131 1.6802 C 0 0 0 0 0 0 1.1167 3.1547 1.2948 C 0 0 0 0 0 0 -2.3474 3.7250 2.3954 O 0 0 0 0 0 0 9.2938 6.7507 -4.1974 H 0 0 0 0 0 0 8.4750 7.3101 -2.7249 H 0 0 0 0 0 0 9.8586 8.2034 -3.3678 H 0 0 0 0 0 0 11.2030 4.1409 -0.3329 H 0 0 0 0 0 0 10.1410 1.9615 0.1887 H 0 0 0 0 0 0 7.1515 2.7009 -2.8262 H 0 0 0 0 0 0 8.2031 4.8645 -3.3528 H 0 0 0 0 0 0 8.6718 0.0722 -1.1988 H 0 0 0 0 0 0 4.9158 3.1844 0.0789 H 0 0 0 0 0 0 0.0012 -0.0883 1.5812 H 0 0 0 0 0 0 -2.0530 1.0826 2.2508 H 0 0 0 0 0 0 -0.0984 4.8929 1.7115 H 0 0 0 0 0 0 1.9821 3.7467 1.0348 H 0 0 0 0 0 0 -3.0707 3.1582 2.6146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03859913 > 33.5231 > 0.000189012 > 1 > ZINC03859913-4603 $$$$ ZINC03859917 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.7326 3.1114 0.4587 C 0 0 0 0 0 0 2.8546 3.1625 -0.6547 O 0 0 0 0 0 0 1.5489 2.7502 -0.4824 C 0 0 0 0 0 0 1.0412 2.2461 0.7407 C 0 0 0 0 0 0 -0.3027 1.8442 0.8467 C 0 0 0 0 0 0 -1.1658 1.9442 -0.2597 C 0 0 0 0 0 0 -0.6579 2.4262 -1.4836 C 0 0 0 0 0 0 0.6912 2.8443 -1.6025 C 0 0 0 0 0 0 1.2339 3.3406 -2.7703 O 0 0 0 0 0 0 0.3560 3.6253 -3.8484 C 0 0 0 0 0 0 -2.5545 1.4675 -0.1333 C 0 0 0 0 0 0 -3.7417 2.0951 -0.3699 C 0 0 0 0 0 0 -3.8516 3.5184 -0.7121 C 0 0 0 0 0 0 -2.8851 4.3679 -0.8207 N 0 0 0 0 0 0 -5.1648 3.9440 -0.9172 N 0 0 0 0 0 0 -6.2706 3.1142 -0.7982 C 0 0 0 0 0 0 -6.2193 1.8596 -0.4850 N 0 0 0 0 0 0 -4.9743 1.2667 -0.2437 C 0 0 0 0 0 0 -4.9360 0.0747 0.0630 O 0 0 0 0 0 0 -7.7337 4.0923 -1.1510 S 0 0 0 0 0 0 -6.6610 5.4841 -1.4088 C 0 0 0 0 0 0 -5.4133 5.2184 -1.2476 N 0 0 0 0 0 0 -7.1017 6.8499 -1.7764 C 0 0 0 0 0 0 -6.1527 7.8866 -1.9358 C 0 0 0 0 0 0 -6.5902 9.1789 -2.2860 C 0 0 0 0 0 0 -7.9614 9.4360 -2.4760 C 0 0 0 0 0 0 -8.9049 8.4008 -2.3165 C 0 0 0 0 0 0 -8.4786 7.1040 -1.9662 C 0 0 0 0 0 0 -8.3643 10.6925 -2.8145 O 0 0 0 0 0 0 3.8640 2.0892 0.8160 H 0 0 0 0 0 0 4.7123 3.4839 0.1598 H 0 0 0 0 0 0 3.3768 3.7396 1.2764 H 0 0 0 0 0 0 1.6638 2.1566 1.6165 H 0 0 0 0 0 0 -0.6719 1.4608 1.7865 H 0 0 0 0 0 0 -1.3348 2.4790 -2.3209 H 0 0 0 0 0 0 0.9179 4.0989 -4.6532 H 0 0 0 0 0 0 -0.0890 2.7139 -4.2493 H 0 0 0 0 0 0 -0.4354 4.3140 -3.5484 H 0 0 0 0 0 0 -2.5779 0.4184 0.1236 H 0 0 0 0 0 0 -3.2701 5.2735 -1.0537 H 0 0 0 0 0 0 -5.0956 7.7138 -1.7950 H 0 0 0 0 0 0 -5.8717 9.9766 -2.4095 H 0 0 0 0 0 0 -9.9586 8.5896 -2.4605 H 0 0 0 0 0 0 -9.2192 6.3269 -1.8499 H 0 0 0 0 0 0 -9.2980 10.7864 -2.9232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03859917 > 42.839 > 7.28181e-05 > 1 > ZINC03859917-4604 $$$$ ZINC03859986 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0420 2.7753 1.5398 C 0 0 0 0 0 0 -1.6632 2.9562 2.7907 C 0 0 0 0 0 0 -1.8168 1.8627 3.6651 C 0 0 0 0 0 0 -1.3497 0.5908 3.2869 C 0 0 0 0 0 0 -0.7302 0.4090 2.0361 C 0 0 0 0 0 0 -0.5725 1.4994 1.1542 C 0 0 0 0 0 0 0.1153 1.2898 -0.1923 C 0 0 2 0 0 0 0.2108 0.2272 -0.4096 H 0 0 0 0 0 0 1.4657 1.9559 -0.2970 C 0 0 0 0 0 0 3.1927 3.5530 -1.0121 H 0 0 0 0 0 0 1.4885 2.8402 -1.3008 C 0 0 0 0 0 0 2.5023 3.6508 -1.6555 O 0 0 0 0 0 0 0.2017 2.8334 -1.9624 C 0 0 0 0 0 0 -0.1492 3.5173 -2.9219 O 0 0 0 0 0 0 -0.5700 1.9353 -1.3158 N 0 0 0 0 0 0 -1.9489 1.5969 -1.6822 C 0 0 0 0 0 0 -2.2055 0.0799 -1.6795 C 0 0 1 0 0 0 -2.1255 -0.3182 -0.6670 H 0 0 0 0 0 0 -3.5717 -0.3017 -2.2624 C 0 0 0 0 0 0 -3.2290 -0.8311 -3.6398 C 0 0 0 0 0 0 -1.8674 -1.4629 -3.3955 C 0 0 0 0 0 0 -1.2322 -0.5481 -2.5144 O 0 0 0 0 0 0 2.5809 1.7014 0.6442 C 0 0 0 0 0 0 3.4151 2.5788 0.8733 O 0 0 0 0 0 0 2.6678 0.3751 1.3152 C 0 0 0 0 0 0 2.4405 -0.8312 0.6113 C 0 0 0 0 0 0 2.5094 -2.0691 1.2812 C 0 0 0 0 0 0 2.8132 -2.1130 2.6548 C 0 0 0 0 0 0 3.0575 -0.9186 3.3579 C 0 0 0 0 0 0 2.9907 0.3201 2.6896 C 0 0 0 0 0 0 2.8901 -3.6288 3.4727 Cl 0 0 0 0 0 0 -2.4142 2.0249 4.8791 O 0 0 0 0 0 0 -0.9271 3.6244 0.8813 H 0 0 0 0 0 0 -2.0154 3.9387 3.0685 H 0 0 0 0 0 0 -1.4653 -0.2470 3.9595 H 0 0 0 0 0 0 -0.3727 -0.5739 1.7642 H 0 0 0 0 0 0 -2.6287 2.0943 -0.9900 H 0 0 0 0 0 0 -2.1768 1.9928 -2.6736 H 0 0 0 0 0 0 -4.0174 -1.0972 -1.6634 H 0 0 0 0 0 0 -4.2800 0.5271 -2.2913 H 0 0 0 0 0 0 -3.9648 -1.5367 -4.0265 H 0 0 0 0 0 0 -3.1351 -0.0075 -4.3490 H 0 0 0 0 0 0 -1.9713 -2.4302 -2.9014 H 0 0 0 0 0 0 -1.2940 -1.6034 -4.3122 H 0 0 0 0 0 0 2.2259 -0.8217 -0.4479 H 0 0 0 0 0 0 2.3344 -2.9889 0.7420 H 0 0 0 0 0 0 3.2958 -0.9537 4.4112 H 0 0 0 0 0 0 3.1777 1.2328 3.2390 H 0 0 0 0 0 0 -2.6890 2.9112 5.0550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 11 2 0 0 0 9 23 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03859986 > 7_R_15_9_6_8 > 17_R_22_16_19_18 > 40.7409 > 5.53434e-05 > 1 > 7_R_15_9_6_8 > 17_R_22_16_19_18 > 7_R_15_9_6_8 > 17_R_22_16_19_18 > ZINC03859986-4605 $$$$ ZINC03859986 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3412 3.0039 1.6138 C 0 0 0 0 0 0 -2.0587 3.2757 2.7947 C 0 0 0 0 0 0 -2.3275 2.2398 3.7100 C 0 0 0 0 0 0 -1.8788 0.9339 3.4425 C 0 0 0 0 0 0 -1.1617 0.6611 2.2623 C 0 0 0 0 0 0 -0.8881 1.6928 1.3388 C 0 0 0 0 0 0 -0.0967 1.3710 0.0731 C 0 0 2 0 0 0 -0.1492 0.2943 -0.0985 H 0 0 0 0 0 0 1.3822 1.8024 0.2033 C 0 0 2 0 0 0 1.6346 2.1429 1.2055 H 0 0 0 0 0 0 1.4584 2.9928 -0.7349 C 0 0 0 0 0 0 2.3416 3.8536 -0.7077 O 0 0 0 0 0 0 0.2132 2.9980 -1.6120 C 0 0 0 0 0 0 -0.0041 3.7594 -2.5555 O 0 0 0 0 0 0 -0.6060 2.0529 -1.1259 N 0 0 0 0 0 0 -1.9401 1.7770 -1.6743 C 0 0 0 0 0 0 -2.3275 0.2890 -1.6210 C 0 0 1 0 0 0 -2.4342 -0.0417 -0.5869 H 0 0 0 0 0 0 -3.6196 -0.0271 -2.3847 C 0 0 0 0 0 0 -3.1239 -0.6842 -3.6568 C 0 0 0 0 0 0 -1.8720 -1.3959 -3.1679 C 0 0 0 0 0 0 -1.2995 -0.4656 -2.2609 O 0 0 0 0 0 0 2.3417 0.6902 -0.2633 C 0 0 0 0 0 0 2.6425 0.5788 -1.4535 O 0 0 0 0 0 0 2.8225 -0.2843 0.7660 C 0 0 0 0 0 0 3.7413 -1.2875 0.3757 C 0 0 0 0 0 0 4.2152 -2.2342 1.3053 C 0 0 0 0 0 0 3.7743 -2.1924 2.6400 C 0 0 0 0 0 0 2.8592 -1.2030 3.0426 C 0 0 0 0 0 0 2.3845 -0.2547 2.1144 C 0 0 0 0 0 0 4.3506 -3.3514 3.7791 Cl 0 0 0 0 0 0 -3.0194 2.4894 4.8569 O 0 0 0 0 0 0 -1.1456 3.8152 0.9276 H 0 0 0 0 0 0 -2.3970 4.2833 2.9878 H 0 0 0 0 0 0 -2.0870 0.1398 4.1453 H 0 0 0 0 0 0 -0.8273 -0.3493 2.0735 H 0 0 0 0 0 0 -2.6730 2.3736 -1.1303 H 0 0 0 0 0 0 -1.9830 2.1110 -2.7131 H 0 0 0 0 0 0 -4.2190 -0.7379 -1.8140 H 0 0 0 0 0 0 -4.2392 0.8500 -2.5753 H 0 0 0 0 0 0 -3.8522 -1.3603 -4.1056 H 0 0 0 0 0 0 -2.8565 0.0734 -4.3948 H 0 0 0 0 0 0 -2.1289 -2.3125 -2.6347 H 0 0 0 0 0 0 -1.1834 -1.6472 -3.9751 H 0 0 0 0 0 0 4.0915 -1.3378 -0.6468 H 0 0 0 0 0 0 4.9174 -2.9942 0.9946 H 0 0 0 0 0 0 2.5213 -1.1740 4.0686 H 0 0 0 0 0 0 1.6806 0.4809 2.4714 H 0 0 0 0 0 0 -3.2837 3.3905 4.9591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03859986 > 7_S_15_6_9_8 > 9_S_11_23_7_10 > 17_R_22_16_19_18 > 26.5506 > 0.00011592 > 1 > 7_S_15_6_9_8 > 9_S_11_23_7_10 > 17_R_22_16_19_18 > 7_S_15_6_9_8 > 9_S_11_23_7_10 > 17_R_22_16_19_18 > ZINC03859986-4606 $$$$ ZINC03859987 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1042 -1.5017 -2.9715 C 0 0 0 0 0 0 -0.3505 -2.1790 -4.1190 C 0 0 0 0 0 0 -1.6381 -2.7451 -4.1417 C 0 0 0 0 0 0 -2.4742 -2.6336 -3.0139 C 0 0 0 0 0 0 -2.0193 -1.9574 -1.8655 C 0 0 0 0 0 0 -0.7276 -1.3901 -1.8335 C 0 0 0 0 0 0 -0.2692 -0.6433 -0.5817 C 0 0 2 0 0 0 -0.8203 -0.9887 0.2952 H 0 0 0 0 0 0 -0.4083 0.8506 -0.7092 C 0 0 0 0 0 0 0.2462 3.2626 -0.7339 H 0 0 0 0 0 0 0.7750 1.4654 -0.5599 C 0 0 0 0 0 0 1.0425 2.7854 -0.5565 O 0 0 0 0 0 0 1.7898 0.4601 -0.3253 C 0 0 0 0 0 0 2.9927 0.6348 -0.1423 O 0 0 0 0 0 0 1.1673 -0.7341 -0.3196 N 0 0 0 0 0 0 1.7928 -2.0106 0.0166 C 0 0 0 0 0 0 1.9546 -2.1530 1.5364 C 0 0 2 0 0 0 2.5411 -1.3267 1.9429 H 0 0 0 0 0 0 2.5823 -3.4720 1.9740 C 0 0 0 0 0 0 2.0952 -3.5744 3.4026 C 0 0 0 0 0 0 0.6818 -3.0037 3.3059 C 0 0 0 0 0 0 0.6769 -2.1476 2.1651 O 0 0 0 0 0 0 -1.7430 1.4686 -0.8767 C 0 0 0 0 0 0 -2.7238 1.0009 -0.2992 O 0 0 0 0 0 0 -1.8686 2.6932 -1.7226 C 0 0 0 0 0 0 -1.0163 2.9300 -2.8286 C 0 0 0 0 0 0 -1.1592 4.0987 -3.6028 C 0 0 0 0 0 0 -2.1573 5.0388 -3.2859 C 0 0 0 0 0 0 -3.0157 4.8080 -2.1951 C 0 0 0 0 0 0 -2.8739 3.6401 -1.4194 C 0 0 0 0 0 0 -2.3301 6.4681 -4.2344 Cl 0 0 0 0 0 0 -2.0662 -3.3956 -5.2600 O 0 0 0 0 0 0 1.0952 -1.0718 -2.9787 H 0 0 0 0 0 0 0.2891 -2.2643 -4.9857 H 0 0 0 0 0 0 -3.4668 -3.0591 -3.0170 H 0 0 0 0 0 0 -2.6716 -1.8696 -1.0077 H 0 0 0 0 0 0 1.1926 -2.8317 -0.3764 H 0 0 0 0 0 0 2.7665 -2.0748 -0.4717 H 0 0 0 0 0 0 2.1894 -4.3013 1.3839 H 0 0 0 0 0 0 3.6695 -3.4734 1.8895 H 0 0 0 0 0 0 2.7074 -2.9453 4.0505 H 0 0 0 0 0 0 2.1181 -4.5915 3.7947 H 0 0 0 0 0 0 0.3959 -2.4624 4.2082 H 0 0 0 0 0 0 -0.0462 -3.7996 3.1446 H 0 0 0 0 0 0 -0.2543 2.2144 -3.1053 H 0 0 0 0 0 0 -0.5072 4.2739 -4.4466 H 0 0 0 0 0 0 -3.7859 5.5272 -1.9564 H 0 0 0 0 0 0 -3.5445 3.4724 -0.5872 H 0 0 0 0 0 0 -2.9413 -3.7430 -5.1857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 11 2 0 0 0 9 23 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03859987 > 7_R_15_9_6_8 > 17_S_22_16_19_18 > 36.6036 > 8.82153e-05 > 1 > 7_R_15_9_6_8 > 17_S_22_16_19_18 > 7_R_15_9_6_8 > 17_S_22_16_19_18 > ZINC03859987-4607 $$$$ ZINC03859987 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.4381 -1.0657 -2.5585 C 0 0 0 0 0 0 -1.0423 -1.5619 -3.7290 C 0 0 0 0 0 0 -2.3859 -1.9755 -3.7106 C 0 0 0 0 0 0 -3.1268 -1.8967 -2.5163 C 0 0 0 0 0 0 -2.5217 -1.4023 -1.3450 C 0 0 0 0 0 0 -1.1757 -0.9736 -1.3539 C 0 0 0 0 0 0 -0.5638 -0.4303 -0.0554 C 0 0 2 0 0 0 -0.8572 -1.1350 0.7247 H 0 0 0 0 0 0 -1.0469 0.9762 0.3947 C 0 0 1 0 0 0 -1.5145 0.8691 1.3733 H 0 0 0 0 0 0 0.2354 1.7476 0.6384 C 0 0 0 0 0 0 0.3054 2.9133 1.0331 O 0 0 0 0 0 0 1.4105 0.8220 0.3439 C 0 0 0 0 0 0 2.6021 1.1124 0.4502 O 0 0 0 0 0 0 0.9029 -0.3662 -0.0197 N 0 0 0 0 0 0 1.7030 -1.5891 -0.1243 C 0 0 0 0 0 0 2.1335 -2.0891 1.2640 C 0 0 2 0 0 0 2.7389 -1.3402 1.7784 H 0 0 0 0 0 0 2.8954 -3.4098 1.2431 C 0 0 0 0 0 0 2.6631 -3.9088 2.6522 C 0 0 0 0 0 0 1.2249 -3.4696 2.9195 C 0 0 0 0 0 0 0.9840 -2.3558 2.0610 O 0 0 0 0 0 0 -2.0540 1.7584 -0.4766 C 0 0 0 0 0 0 -3.2157 1.7807 -0.0660 O 0 0 0 0 0 0 -1.6743 2.4487 -1.7599 C 0 0 0 0 0 0 -0.4617 2.2258 -2.4594 C 0 0 0 0 0 0 -0.1882 2.8968 -3.6678 C 0 0 0 0 0 0 -1.1239 3.7987 -4.2037 C 0 0 0 0 0 0 -2.3360 4.0260 -3.5297 C 0 0 0 0 0 0 -2.6080 3.3537 -2.3219 C 0 0 0 0 0 0 -0.7878 4.6171 -5.6838 Cl 0 0 0 0 0 0 -2.9581 -2.4507 -4.8523 O 0 0 0 0 0 0 0.5948 -0.7557 -2.6097 H 0 0 0 0 0 0 -0.4748 -1.6242 -4.6465 H 0 0 0 0 0 0 -4.1598 -2.2106 -2.4855 H 0 0 0 0 0 0 -3.1057 -1.3432 -0.4371 H 0 0 0 0 0 0 1.1327 -2.3680 -0.6309 H 0 0 0 0 0 0 2.5822 -1.3963 -0.7414 H 0 0 0 0 0 0 2.4536 -4.1012 0.5240 H 0 0 0 0 0 0 3.9513 -3.2876 0.9996 H 0 0 0 0 0 0 3.3412 -3.4048 3.3424 H 0 0 0 0 0 0 2.8068 -4.9844 2.7586 H 0 0 0 0 0 0 1.0645 -3.2060 3.9655 H 0 0 0 0 0 0 0.5244 -4.2644 2.6606 H 0 0 0 0 0 0 0.2801 1.5341 -2.1033 H 0 0 0 0 0 0 0.7401 2.7178 -4.1905 H 0 0 0 0 0 0 -3.0587 4.7156 -3.9409 H 0 0 0 0 0 0 -3.5494 3.5436 -1.8243 H 0 0 0 0 0 0 -3.8711 -2.6736 -4.7580 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03859987 > 7_S_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > 32.9913 > 9.55975e-05 > 1 > 7_S_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > 7_S_15_6_9_8 > 9_R_11_23_7_10 > 17_S_22_16_19_18 > ZINC03859987-4608 $$$$ ZINC03860010 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6609 17.8070 -1.4710 C 0 0 0 0 0 0 -2.0456 16.4098 -1.6392 C 0 0 1 0 0 0 -1.9313 16.2206 -2.7079 H 0 0 0 0 0 0 -0.6368 16.3291 -1.0133 C 0 0 0 0 0 0 0.0354 14.9600 -1.2340 C 0 0 0 0 0 0 -0.9090 13.8117 -1.0033 C 0 0 0 0 0 0 -2.2722 13.9919 -0.9364 C 0 0 0 0 0 0 -3.1844 12.5327 -0.6812 S 0 0 0 0 0 0 -1.7098 11.5841 -0.6486 C 0 0 0 0 0 0 -0.5588 12.4084 -0.8441 C 0 0 0 0 0 0 0.6621 11.6898 -0.8435 C 0 0 0 0 0 0 0.6735 10.3609 -0.6637 N 0 0 0 0 0 0 -0.4851 9.7349 -0.4840 C 0 0 0 0 0 0 -1.7153 10.2346 -0.4645 N 0 0 0 0 0 0 -0.3332 7.9760 -0.2721 S 0 0 0 0 0 0 -1.9549 7.5482 0.4527 C 0 0 0 0 0 0 -2.0879 6.0975 0.9113 C 0 0 0 0 0 0 -3.1369 5.7482 1.4468 O 0 0 0 0 0 0 -1.0232 5.3069 0.6881 N 0 0 0 0 0 0 -0.8200 3.9374 0.9803 C 0 0 0 0 0 0 0.4463 3.4306 0.6191 C 0 0 0 0 0 0 0.7497 2.0800 0.8657 C 0 0 0 0 0 0 -0.2231 1.2686 1.4679 C 0 0 0 0 0 0 -1.4582 1.8479 1.7964 C 0 0 0 0 0 0 -1.7438 3.1407 1.5583 N 0 0 0 0 0 0 1.8564 12.2615 -1.0224 N 0 0 0 0 0 0 -2.9656 15.3096 -1.0690 C 0 0 0 0 0 0 -2.0309 18.5722 -1.9255 H 0 0 0 0 0 0 -3.6404 17.8645 -1.9469 H 0 0 0 0 0 0 -2.7872 18.0631 -0.4185 H 0 0 0 0 0 0 -0.7247 16.5063 0.0598 H 0 0 0 0 0 0 0.0065 17.1205 -1.4000 H 0 0 0 0 0 0 0.9043 14.8840 -0.5796 H 0 0 0 0 0 0 0.4147 14.9134 -2.2557 H 0 0 0 0 0 0 -2.7405 7.7508 -0.2758 H 0 0 0 0 0 0 -2.1417 8.1927 1.3122 H 0 0 0 0 0 0 -0.2550 5.7839 0.2428 H 0 0 0 0 0 0 1.1898 4.0624 0.1560 H 0 0 0 0 0 0 1.7140 1.6745 0.5965 H 0 0 0 0 0 0 -0.0324 0.2261 1.6753 H 0 0 0 0 0 0 -2.2359 1.2600 2.2612 H 0 0 0 0 0 0 2.6773 11.6829 -1.1096 H 0 0 0 0 0 0 1.9308 13.2297 -1.2893 H 0 0 0 0 0 0 -3.3241 15.6076 -0.0829 H 0 0 0 0 0 0 -3.8520 15.2044 -1.6958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03860010 > 2_S_27_4_1_3 > -100.788 > 8.20267e-05 > 1 > 2_S_27_4_1_3 > 2_S_27_4_1_3 > ZINC03860010-4609 $$$$ ZINC03860011 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.9619 0.5928 -1.6149 C 0 0 0 0 0 0 0.5672 0.5473 -1.4780 C 0 0 2 0 0 0 0.9837 0.2965 -2.4551 H 0 0 0 0 0 0 1.0184 -0.5570 -0.4982 C 0 0 0 0 0 0 2.5519 -0.6754 -0.3995 C 0 0 0 0 0 0 3.2281 0.6661 -0.3151 C 0 0 0 0 0 0 2.5703 1.8343 -0.6276 C 0 0 0 0 0 0 3.5381 3.2724 -0.4810 S 0 0 0 0 0 0 4.9204 2.3228 0.0313 C 0 0 0 0 0 0 4.6072 0.9289 0.0668 C 0 0 0 0 0 0 5.6956 0.1112 0.4591 C 0 0 0 0 0 0 6.8836 0.6538 0.7641 N 0 0 0 0 0 0 7.0153 1.9744 0.6922 C 0 0 0 0 0 0 6.1205 2.8894 0.3381 N 0 0 0 0 0 0 8.6406 2.5641 1.1071 S 0 0 0 0 0 0 8.3243 4.3367 1.4169 C 0 0 0 0 0 0 9.5201 5.1138 1.9633 C 0 0 0 0 0 0 9.3693 6.3025 2.2348 O 0 0 0 0 0 0 10.6619 4.4181 2.1067 N 0 0 0 0 0 0 11.9332 4.8274 2.5741 C 0 0 0 0 0 0 12.9121 3.8118 2.6106 C 0 0 0 0 0 0 14.2100 4.1143 3.0587 C 0 0 0 0 0 0 14.4970 5.4275 3.4594 C 0 0 0 0 0 0 13.4688 6.3801 3.3928 C 0 0 0 0 0 0 12.2285 6.0859 2.9630 N 0 0 0 0 0 0 5.6261 -1.2202 0.5464 N 0 0 0 0 0 0 1.1436 1.9184 -1.0660 C 0 0 0 0 0 0 -1.2692 1.3516 -2.3354 H 0 0 0 0 0 0 -1.3552 -0.3640 -1.9596 H 0 0 0 0 0 0 -1.4408 0.8250 -0.6630 H 0 0 0 0 0 0 0.6215 -0.3244 0.4912 H 0 0 0 0 0 0 0.5929 -1.5218 -0.7769 H 0 0 0 0 0 0 2.8032 -1.2906 0.4650 H 0 0 0 0 0 0 2.9220 -1.2097 -1.2755 H 0 0 0 0 0 0 8.0002 4.8126 0.4909 H 0 0 0 0 0 0 7.5048 4.4326 2.1298 H 0 0 0 0 0 0 10.5797 3.4509 1.8353 H 0 0 0 0 0 0 12.6826 2.8030 2.3006 H 0 0 0 0 0 0 14.9722 3.3499 3.0940 H 0 0 0 0 0 0 15.4801 5.7037 3.8103 H 0 0 0 0 0 0 13.6456 7.4030 3.6911 H 0 0 0 0 0 0 4.8155 -1.7180 0.2156 H 0 0 0 0 0 0 6.4620 -1.7511 0.7355 H 0 0 0 0 0 0 1.0468 2.6254 -1.8910 H 0 0 0 0 0 0 0.5571 2.3292 -0.2432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03860011 > 2_R_27_4_1_3 > -100.788 > 0.000114374 > 1 > 2_R_27_4_1_3 > 2_R_27_4_1_3 > ZINC03860011-4610 $$$$ ZINC03860127 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0817 -3.1249 -1.4269 C 0 0 0 0 0 0 1.2668 -2.1671 -2.2768 C 0 0 0 0 0 0 0.7543 -0.9678 -1.9115 C 0 0 0 0 0 0 0.9287 -0.3727 -0.4983 C 0 0 2 0 0 0 0.9132 -1.2106 0.1972 H 0 0 0 0 0 0 -0.2044 0.5215 0.0406 C 0 0 0 0 0 0 -1.3309 0.0543 0.1897 O 0 0 0 0 0 0 0.0190 1.8134 0.2817 N 0 0 0 0 0 0 1.2054 2.4339 0.2347 C 0 0 0 0 0 0 1.2379 3.6464 0.4337 O 0 0 0 0 0 0 2.3181 1.6862 -0.0039 N 0 0 0 0 0 0 2.2771 0.3504 -0.2588 C 0 0 0 0 0 0 3.3046 -0.3318 -0.3219 O 0 0 0 0 0 0 3.5892 2.3318 0.0521 C 0 0 0 0 0 0 4.3770 2.2576 1.2238 C 0 0 0 0 0 0 5.6307 2.8972 1.2738 C 0 0 0 0 0 0 6.1028 3.6136 0.1570 C 0 0 0 0 0 0 5.3215 3.6903 -1.0121 C 0 0 0 0 0 0 4.0678 3.0512 -1.0667 C 0 0 0 0 0 0 0.0105 -0.1908 -2.8022 N 0 0 0 0 0 0 -0.1398 -0.4914 -4.1524 N 0 0 0 0 0 0 -0.5478 0.4548 -5.0063 C 0 0 0 0 0 0 -0.7881 1.6046 -4.6378 O 0 0 0 0 0 0 -0.6872 0.0157 -6.4350 C 0 0 0 0 0 0 0.3900 -0.6618 -7.0548 C 0 0 0 0 0 0 0.3048 -1.0703 -8.3997 C 0 0 0 0 0 0 -0.8599 -0.8023 -9.1410 C 0 0 0 0 0 0 -1.9358 -0.1267 -8.5355 C 0 0 0 0 0 0 -1.8593 0.2854 -7.1896 C 0 0 0 0 0 0 -3.2409 1.0736 -6.5082 Cl 0 0 0 0 0 0 2.2810 -2.7670 -0.4193 H 0 0 0 0 0 0 1.5638 -4.0806 -1.3456 H 0 0 0 0 0 0 3.0459 -3.3041 -1.9030 H 0 0 0 0 0 0 1.1072 -2.5377 -3.2774 H 0 0 0 0 0 0 -0.7744 2.3788 0.5401 H 0 0 0 0 0 0 4.0266 1.7077 2.0850 H 0 0 0 0 0 0 6.2310 2.8372 2.1698 H 0 0 0 0 0 0 7.0646 4.1044 0.1972 H 0 0 0 0 0 0 5.6832 4.2412 -1.8681 H 0 0 0 0 0 0 3.4757 3.1195 -1.9678 H 0 0 0 0 0 0 -0.4091 0.6984 -2.5426 H 0 0 0 0 0 0 0.0122 -1.4489 -4.4295 H 0 0 0 0 0 0 1.2998 -0.8560 -6.5043 H 0 0 0 0 0 0 1.1356 -1.5819 -8.8655 H 0 0 0 0 0 0 -0.9290 -1.1115 -10.1741 H 0 0 0 0 0 0 -2.8314 0.0762 -9.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC03860127 > 4_R_12_6_3_5 > 18.6006 > 6.36441e-05 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03860127-4611 $$$$ ZINC03864387 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.7389 7.4190 1.9570 C 0 0 0 0 0 0 4.3723 8.0984 2.0740 C 0 0 0 0 0 0 3.3664 7.1649 1.7234 O 0 0 0 0 0 0 2.0668 7.4925 1.8689 C 0 0 0 0 0 0 1.7053 8.6101 2.2426 O 0 0 0 0 0 0 1.1467 6.3519 1.5492 C 0 0 0 0 0 0 -0.1808 6.5214 1.3047 C 0 0 0 0 0 0 -0.9852 5.4197 0.9957 N 0 0 0 0 0 0 -0.5144 4.2259 0.8246 C 0 0 0 0 0 0 0.8373 3.9212 0.9394 N 0 0 0 0 0 0 1.2140 2.6532 0.6639 C 0 0 0 0 0 0 2.3920 2.2978 0.7001 O 0 0 0 0 0 0 0.0793 1.7981 0.3163 C 0 0 0 0 0 0 0.0963 0.4811 0.0081 C 0 0 0 0 0 0 1.2291 -0.4396 -0.1895 C 0 0 0 0 0 0 2.3466 -0.1046 -0.9859 C 0 0 0 0 0 0 3.4044 -1.0181 -1.1586 C 0 0 0 0 0 0 3.3483 -2.2828 -0.5421 C 0 0 0 0 0 0 2.2341 -2.6302 0.2425 C 0 0 0 0 0 0 1.1796 -1.7130 0.4156 C 0 0 0 0 0 0 4.3649 -3.1766 -0.7011 O 0 0 0 0 0 0 -1.4081 2.7277 0.4119 S 0 0 0 0 0 0 1.7610 4.9421 1.4884 C 0 0 2 0 0 0 2.5676 5.0005 0.7552 H 0 0 0 0 0 0 2.3582 4.5133 2.8070 C 0 0 0 0 0 0 3.6325 4.0627 3.0425 C 0 0 0 0 0 0 3.8710 3.7389 4.4097 C 0 0 0 0 0 0 2.7730 3.9457 5.2021 C 0 0 0 0 0 0 1.4193 4.5369 4.2806 S 0 0 0 0 0 0 -0.9234 7.8494 1.3193 C 0 0 0 0 0 0 5.8038 6.5583 2.6233 H 0 0 0 0 0 0 5.9183 7.0717 0.9395 H 0 0 0 0 0 0 6.5392 8.1096 2.2225 H 0 0 0 0 0 0 4.3184 8.9657 1.4145 H 0 0 0 0 0 0 4.2160 8.4497 3.0953 H 0 0 0 0 0 0 -0.8633 0.0290 -0.1962 H 0 0 0 0 0 0 2.4015 0.8601 -1.4680 H 0 0 0 0 0 0 4.2513 -0.7345 -1.7651 H 0 0 0 0 0 0 2.1895 -3.6006 0.7148 H 0 0 0 0 0 0 0.3321 -1.9923 1.0241 H 0 0 0 0 0 0 5.0853 -2.8405 -1.2107 H 0 0 0 0 0 0 4.3913 3.9480 2.2816 H 0 0 0 0 0 0 4.8250 3.3671 4.7551 H 0 0 0 0 0 0 2.6718 3.7828 6.2656 H 0 0 0 0 0 0 -0.4562 8.5636 0.6406 H 0 0 0 0 0 0 -1.9619 7.7294 1.0086 H 0 0 0 0 0 0 -0.9260 8.2746 2.3235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03864387 > 23_S_10_25_6_24 > 22.7729 > 7.76854e-05 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC03864387-4612 $$$$ ZINC03864388 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1122 2.8199 -1.0581 C 0 0 0 0 0 0 -1.6490 3.4165 0.2453 C 0 0 0 0 0 0 -2.8373 2.7345 0.6045 O 0 0 0 0 0 0 -3.5657 3.1633 1.6548 C 0 0 0 0 0 0 -3.2069 4.1028 2.3678 O 0 0 0 0 0 0 -4.8393 2.3898 1.8257 C 0 0 0 0 0 0 -5.5631 2.4062 2.9775 C 0 0 0 0 0 0 -6.7349 1.6500 3.0824 N 0 0 0 0 0 0 -7.1350 0.8334 2.1606 C 0 0 0 0 0 0 -6.4418 0.6351 0.9717 N 0 0 0 0 0 0 -6.9211 -0.2994 0.1215 C 0 0 0 0 0 0 -6.3557 -0.5707 -0.9380 O 0 0 0 0 0 0 -8.1435 -0.9297 0.6191 C 0 0 0 0 0 0 -8.8917 -1.8819 0.0170 C 0 0 0 0 0 0 -8.6624 -2.6473 -1.2241 C 0 0 0 0 0 0 -7.4143 -3.2434 -1.5118 C 0 0 0 0 0 0 -7.2232 -3.9763 -2.6986 C 0 0 0 0 0 0 -8.2850 -4.1287 -3.6087 C 0 0 0 0 0 0 -9.5371 -3.5511 -3.3278 C 0 0 0 0 0 0 -9.7280 -2.8167 -2.1396 C 0 0 0 0 0 0 -10.9528 -2.2694 -1.8801 O 0 0 0 0 0 0 -8.5922 -0.2099 2.1572 S 0 0 0 0 0 0 -5.3166 1.5392 0.6353 C 0 0 1 0 0 0 -4.4896 0.8665 0.4004 H 0 0 0 0 0 0 -5.6050 2.3708 -0.5914 C 0 0 0 0 0 0 -5.0955 2.2051 -1.8545 C 0 0 0 0 0 0 -5.5771 3.1700 -2.7862 C 0 0 0 0 0 0 -6.4511 4.0610 -2.2217 C 0 0 0 0 0 0 -6.7057 3.7266 -0.5322 S 0 0 0 0 0 0 -5.2124 3.1882 4.2348 C 0 0 0 0 0 0 -0.8897 1.7592 -0.9414 H 0 0 0 0 0 0 -0.1964 3.3235 -1.3669 H 0 0 0 0 0 0 -1.8405 2.9248 -1.8628 H 0 0 0 0 0 0 -0.9112 3.3195 1.0429 H 0 0 0 0 0 0 -1.8545 4.4799 0.1127 H 0 0 0 0 0 0 -9.7856 -2.1881 0.5402 H 0 0 0 0 0 0 -6.5912 -3.1390 -0.8209 H 0 0 0 0 0 0 -6.2601 -4.4184 -2.9089 H 0 0 0 0 0 0 -8.1392 -4.6896 -4.5204 H 0 0 0 0 0 0 -10.3452 -3.6796 -4.0322 H 0 0 0 0 0 0 -11.5709 -2.3848 -2.5839 H 0 0 0 0 0 0 -4.4056 1.4232 -2.1380 H 0 0 0 0 0 0 -5.2719 3.1712 -3.8228 H 0 0 0 0 0 0 -6.9658 4.8868 -2.6914 H 0 0 0 0 0 0 -5.2594 4.2606 4.0431 H 0 0 0 0 0 0 -5.9047 2.9672 5.0481 H 0 0 0 0 0 0 -4.2081 2.9402 4.5795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03864388 > 23_R_10_25_6_24 > 25.1936 > 0.000101459 > 1 > 23_R_10_25_6_24 > 23_R_10_25_6_24 > ZINC03864388-4613 $$$$ ZINC03866686 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.8552 4.0283 7.4479 C 0 0 0 0 0 0 0.4383 2.8124 6.7530 N 0 0 0 0 0 0 0.4940 1.6036 7.5716 C 0 0 0 0 0 0 0.0407 2.8072 5.4539 C 0 0 0 0 0 0 -0.3016 4.0102 4.7929 C 0 0 0 0 0 0 -0.7129 4.0047 3.4462 C 0 0 0 0 0 0 -0.7809 2.7966 2.7183 C 0 0 0 0 0 0 -0.4577 1.5930 3.3769 C 0 0 0 0 0 0 -0.0480 1.5981 4.7246 C 0 0 0 0 0 0 -1.2195 2.7351 1.3073 C 0 0 0 0 0 0 -0.9440 3.5703 0.3590 N 0 0 0 0 0 0 -0.0825 4.6088 0.5395 N 0 0 0 0 0 0 -0.5156 5.9194 0.0933 C 0 0 0 0 0 0 0.8236 6.6147 -0.0520 C 0 0 0 0 0 0 0.9293 7.8012 -0.3652 O 0 0 0 0 0 0 1.9013 5.6424 0.2213 C 0 0 0 0 0 0 1.3029 4.4604 0.5068 C 0 0 0 0 0 0 1.9656 3.2704 0.7313 N 0 0 0 0 0 0 3.3436 5.8961 0.0565 C 0 0 0 0 0 0 4.2179 4.9139 -0.2326 N 0 0 0 0 0 0 5.5055 5.4365 -0.3007 C 0 0 0 0 0 0 6.6859 4.7222 -0.5969 C 0 0 0 0 0 0 7.9400 5.3636 -0.6342 C 0 0 0 0 0 0 8.0337 6.7436 -0.3715 C 0 0 0 0 0 0 6.8737 7.4826 -0.0714 C 0 0 0 0 0 0 5.6264 6.8322 -0.0374 C 0 0 0 0 0 0 4.0388 7.5072 0.3109 S 0 0 0 0 0 0 -0.0142 4.6215 7.7340 H 0 0 0 0 0 0 1.4250 3.8087 8.3516 H 0 0 0 0 0 0 1.4950 4.6397 6.8099 H 0 0 0 0 0 0 1.3765 1.0137 7.3210 H 0 0 0 0 0 0 0.5339 1.8326 8.6373 H 0 0 0 0 0 0 -0.3909 0.9858 7.4124 H 0 0 0 0 0 0 -0.2682 4.9569 5.3091 H 0 0 0 0 0 0 -0.9834 4.9384 2.9776 H 0 0 0 0 0 0 -0.5114 0.6530 2.8477 H 0 0 0 0 0 0 0.2073 0.6549 5.1819 H 0 0 0 0 0 0 -1.8397 1.8794 1.0392 H 0 0 0 0 0 0 -1.0388 5.8552 -0.8608 H 0 0 0 0 0 0 -1.1404 6.3988 0.8460 H 0 0 0 0 0 0 1.4444 2.4184 0.5916 H 0 0 0 0 0 0 2.9347 3.2364 0.4313 H 0 0 0 0 0 0 6.6141 3.6651 -0.7988 H 0 0 0 0 0 0 8.8307 4.7957 -0.8649 H 0 0 0 0 0 0 8.9975 7.2348 -0.4008 H 0 0 0 0 0 0 6.9318 8.5420 0.1321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC03866686 > 50.2732 > 6.04109e-05 > 1 > ZINC03866686-4614 $$$$ ZINC03866687 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.9413 -8.9603 -1.7198 C 0 0 0 0 0 0 6.6807 -7.7216 -2.5554 C 0 0 0 0 0 0 6.9870 -7.6668 -3.8617 C 0 0 0 0 0 0 6.0545 -6.5482 -1.8247 C 0 0 0 0 0 0 4.7083 -6.8921 -1.4221 N 0 0 0 0 0 0 3.9254 -6.0508 -0.8201 C 0 0 0 0 0 0 4.1585 -4.7272 -0.4029 N 0 0 0 0 0 0 3.0832 -4.1134 0.2407 C 0 0 0 0 0 0 1.9880 -4.8729 0.2964 C 0 0 0 0 0 0 2.2104 -6.4712 -0.3679 S 0 0 0 0 0 0 3.0881 -2.6944 0.6623 C 0 0 0 0 0 0 2.0769 -1.8253 0.1958 C 0 0 0 0 0 0 2.0991 -0.4592 0.5410 C 0 0 0 0 0 0 3.1260 0.0469 1.3592 C 0 0 0 0 0 0 4.1289 -0.8245 1.8386 C 0 0 0 0 0 0 4.0989 -2.1944 1.5133 C 0 0 0 0 0 0 5.1968 -0.2899 2.5874 N 0 0 0 0 0 0 5.2115 0.9769 3.0101 C 0 0 0 0 0 0 6.1879 1.4569 3.5802 O 0 0 0 0 0 0 3.9315 1.8052 2.7877 C 0 0 0 0 0 0 3.1790 1.3946 1.6337 O 0 0 0 0 0 0 5.4065 -4.0717 -0.4923 N 0 0 0 0 0 0 5.6422 -3.0010 -1.3413 C 0 0 0 0 0 0 4.8743 -2.6900 -2.4004 C 0 0 0 0 0 0 6.7597 -2.1515 -0.9152 C 0 0 0 0 0 0 8.0372 -2.6986 -0.6766 C 0 0 0 0 0 0 9.0784 -1.8783 -0.2019 C 0 0 0 0 0 0 8.8459 -0.5120 0.0507 C 0 0 0 0 0 0 7.5673 0.0498 -0.1849 C 0 0 0 0 0 0 6.5443 -0.7767 -0.6867 C 0 0 0 0 0 0 7.2418 1.3661 0.0539 O 0 0 0 0 0 0 8.1556 2.1519 0.8049 C 0 0 0 0 0 0 6.0044 -9.3484 -1.3190 H 0 0 0 0 0 0 7.4095 -9.7497 -2.3079 H 0 0 0 0 0 0 7.5977 -8.7220 -0.8832 H 0 0 0 0 0 0 7.4325 -8.5085 -4.3705 H 0 0 0 0 0 0 6.7926 -6.7783 -4.4442 H 0 0 0 0 0 0 6.0500 -5.6781 -2.4844 H 0 0 0 0 0 0 6.6792 -6.3174 -0.9610 H 0 0 0 0 0 0 1.0310 -4.5780 0.6994 H 0 0 0 0 0 0 1.2993 -2.1951 -0.4567 H 0 0 0 0 0 0 1.3401 0.2084 0.1604 H 0 0 0 0 0 0 4.8729 -2.8546 1.8736 H 0 0 0 0 0 0 6.0157 -0.8510 2.7522 H 0 0 0 0 0 0 3.3015 1.7243 3.6738 H 0 0 0 0 0 0 4.1979 2.8565 2.6773 H 0 0 0 0 0 0 6.0795 -4.2765 0.2313 H 0 0 0 0 0 0 5.0830 -1.8178 -3.0031 H 0 0 0 0 0 0 4.0291 -3.2985 -2.6865 H 0 0 0 0 0 0 8.2218 -3.7471 -0.8623 H 0 0 0 0 0 0 10.0579 -2.2985 -0.0258 H 0 0 0 0 0 0 9.6639 0.0870 0.4212 H 0 0 0 0 0 0 5.5645 -0.3533 -0.8554 H 0 0 0 0 0 0 8.3981 1.6826 1.7596 H 0 0 0 0 0 0 9.0749 2.3335 0.2472 H 0 0 0 0 0 0 7.7032 3.1195 1.0217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03866687 > 13.9889 > 5.85462e-05 > 1 > ZINC03866687-4615 $$$$ ZINC03866714 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0038 -4.6630 -6.5545 C 0 0 0 0 0 0 2.5961 -4.7910 -5.9610 C 0 0 0 0 0 0 2.6180 -5.0829 -4.4545 C 0 0 0 0 0 0 1.2063 -5.2105 -3.8622 C 0 0 0 0 0 0 1.2458 -5.4983 -2.4366 N 0 0 0 0 0 0 1.2747 -6.7588 -1.8530 C 0 0 0 0 0 0 1.2823 -8.0699 -2.3700 C 0 0 0 0 0 0 1.3137 -9.1581 -1.4715 C 0 0 0 0 0 0 1.3310 -8.9156 -0.0813 C 0 0 0 0 0 0 1.3364 -7.6035 0.4310 C 0 0 0 0 0 0 1.3040 -6.5064 -0.4501 C 0 0 0 0 0 0 1.3008 -5.1528 -0.1861 N 0 0 0 0 0 0 1.2661 -4.6162 -1.4065 C 0 0 0 0 0 0 1.2584 -2.8740 -1.6951 S 0 0 0 0 0 0 1.2748 -2.2750 0.0187 C 0 0 0 0 0 0 1.2675 -0.7580 0.0202 C 0 0 0 0 0 0 0.0444 -0.0546 0.0471 C 0 0 0 0 0 0 0.0391 1.3545 0.0410 C 0 0 0 0 0 0 1.2540 2.0643 0.0047 C 0 0 0 0 0 0 2.4756 1.3657 -0.0273 C 0 0 0 0 0 0 2.4836 -0.0433 -0.0212 C 0 0 0 0 0 0 1.2477 3.4177 -0.0012 F 0 0 0 0 0 0 1.3982 -10.2787 1.0713 S 0 0 0 0 0 0 0.1572 -10.3135 1.8534 O 0 0 0 0 0 0 1.9061 -11.4636 0.3691 O 0 0 0 0 0 0 2.6294 -9.7782 2.1232 N 0 0 0 0 0 0 4.5591 -3.8513 -6.0833 H 0 0 0 0 0 0 4.5754 -5.5820 -6.4208 H 0 0 0 0 0 0 3.9577 -4.4545 -7.6238 H 0 0 0 0 0 0 2.0572 -5.5835 -6.4819 H 0 0 0 0 0 0 2.0434 -3.8689 -6.1471 H 0 0 0 0 0 0 3.1577 -4.2860 -3.9402 H 0 0 0 0 0 0 3.1762 -6.0021 -4.2704 H 0 0 0 0 0 0 0.6569 -6.0093 -4.3615 H 0 0 0 0 0 0 0.6325 -4.2984 -4.0310 H 0 0 0 0 0 0 1.2656 -8.2381 -3.4364 H 0 0 0 0 0 0 1.3221 -10.1795 -1.8309 H 0 0 0 0 0 0 1.3553 -7.4505 1.4995 H 0 0 0 0 0 0 2.1617 -2.6467 0.5334 H 0 0 0 0 0 0 0.4039 -2.6566 0.5533 H 0 0 0 0 0 0 -0.8921 -0.5929 0.0675 H 0 0 0 0 0 0 -0.8952 1.8955 0.0612 H 0 0 0 0 0 0 3.4045 1.9154 -0.0594 H 0 0 0 0 0 0 3.4245 -0.5733 -0.0536 H 0 0 0 0 0 0 3.5146 -9.8553 1.6291 H 0 0 0 0 0 0 2.6147 -10.3931 2.9329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03866714 > -37.0289 > 0.000110159 > 1 > ZINC03866714-4616 $$$$ ZINC03866714 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.0107 -4.8666 -6.5034 C 0 0 0 0 0 0 1.9174 -4.6165 -5.4584 C 0 0 0 0 0 0 2.3293 -5.0797 -4.0549 C 0 0 0 0 0 0 1.2295 -4.8238 -3.0131 C 0 0 0 0 0 0 1.6298 -5.2655 -1.6679 N 0 0 0 0 0 0 1.5387 -6.6210 -1.3404 C 0 0 0 0 0 0 1.0946 -7.7317 -2.0602 C 0 0 0 0 0 0 1.1481 -8.9810 -1.3988 C 0 0 0 0 0 0 1.6327 -9.0770 -0.0782 C 0 0 0 0 0 0 2.0922 -7.9569 0.6421 C 0 0 0 0 0 0 2.0284 -6.7321 -0.0163 C 0 0 0 0 0 0 2.1336 -4.5625 -0.6147 C 0 0 0 0 0 0 2.4640 -2.8400 -0.5436 S 0 0 0 0 0 0 0.8463 -2.0165 -0.5295 C 0 0 0 0 0 0 1.0512 -0.5157 -0.4830 C 0 0 0 0 0 0 1.3402 0.1943 -1.6683 C 0 0 0 0 0 0 1.5388 1.5887 -1.6270 C 0 0 0 0 0 0 1.4518 2.2777 -0.4030 C 0 0 0 0 0 0 1.1668 1.5727 0.7813 C 0 0 0 0 0 0 0.9680 0.1781 0.7437 C 0 0 0 0 0 0 1.6437 3.6161 -0.3643 F 0 0 0 0 0 0 1.6891 -10.6641 0.7347 S 0 0 0 0 0 0 0.8545 -10.5955 1.9377 O 0 0 0 0 0 0 1.5156 -11.6997 -0.2890 O 0 0 0 0 0 0 3.3025 -10.7406 1.2539 N 0 0 0 0 0 0 3.9288 -4.3334 -6.2537 H 0 0 0 0 0 0 3.2505 -5.9271 -6.5856 H 0 0 0 0 0 0 2.6916 -4.5246 -7.4889 H 0 0 0 0 0 0 1.0048 -5.1287 -5.7664 H 0 0 0 0 0 0 1.6799 -3.5516 -5.4402 H 0 0 0 0 0 0 3.2401 -4.5558 -3.7591 H 0 0 0 0 0 0 2.5825 -6.1398 -4.0885 H 0 0 0 0 0 0 0.2962 -5.3184 -3.2867 H 0 0 0 0 0 0 1.0096 -3.7574 -2.9732 H 0 0 0 0 0 0 0.7264 -7.6511 -3.0749 H 0 0 0 0 0 0 0.8144 -9.8869 -1.8945 H 0 0 0 0 0 0 2.4536 -8.0984 1.6528 H 0 0 0 0 0 0 0.2710 -2.3488 0.3351 H 0 0 0 0 0 0 0.2736 -2.2812 -1.4178 H 0 0 0 0 0 0 1.4160 -0.3242 -2.6131 H 0 0 0 0 0 0 1.7607 2.1364 -2.5313 H 0 0 0 0 0 0 1.1033 2.1093 1.7167 H 0 0 0 0 0 0 0.7535 -0.3491 1.6616 H 0 0 0 0 0 0 3.8816 -11.0605 0.4789 H 0 0 0 0 0 0 3.3541 -11.4235 2.0102 H 0 0 0 0 0 0 2.3871 -5.4432 0.3871 N 0 3 0 0 0 0 2.7912 -5.1530 1.2677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03866714 > -14.0545 > 7.91699e-05 > 1 > ZINC03866714-4617 $$$$ ZINC03866731 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8234 -0.8871 0.6313 C 0 0 0 0 0 0 -0.5544 -0.0517 0.6661 C 0 0 0 0 0 0 -0.6483 1.3064 1.0411 C 0 0 0 0 0 0 0.5012 2.1183 1.0929 C 0 0 0 0 0 0 1.7665 1.5868 0.7555 C 0 0 0 0 0 0 1.8642 0.2283 0.3887 C 0 0 0 0 0 0 0.7183 -0.5913 0.3404 C 0 0 0 0 0 0 0.9525 -2.3252 -0.1136 S 0 0 0 0 0 0 -0.1256 -2.7614 -1.0121 O 0 0 0 0 0 0 2.3624 -2.5735 -0.4465 O 0 0 0 0 0 0 0.6691 -3.1855 1.3547 N 0 0 0 0 0 0 1.1447 -2.9557 2.5929 C 0 0 0 0 0 0 0.4288 -3.4619 3.6988 C 0 0 0 0 0 0 0.8878 -3.2331 5.0108 C 0 0 0 0 0 0 2.0697 -2.4990 5.2261 C 0 0 0 0 0 0 2.7961 -2.0010 4.1284 C 0 0 0 0 0 0 2.3388 -2.2330 2.8169 C 0 0 0 0 0 0 4.2462 -1.1058 4.3923 Cl 0 0 0 0 0 0 3.0091 2.4238 0.8302 C 0 0 0 0 0 0 4.0813 1.9184 1.1495 O 0 0 0 0 0 0 2.8529 3.6996 0.4445 N 0 0 0 0 0 0 3.8210 4.7412 0.4139 C 0 0 0 0 0 0 5.0439 4.7111 1.1230 C 0 0 0 0 0 0 5.9071 5.8147 1.0229 C 0 0 0 0 0 0 5.5306 6.9074 0.2280 C 0 0 0 0 0 0 4.3599 6.9473 -0.4455 N 0 0 0 0 0 0 3.5363 5.8886 -0.3494 C 0 0 0 0 0 0 6.3857 7.9834 0.1375 O 0 0 0 0 0 0 5.9970 9.0791 -0.6831 C 0 0 0 0 0 0 -2.0756 -1.1538 -0.3955 H 0 0 0 0 0 0 -1.7071 -1.8029 1.2095 H 0 0 0 0 0 0 -2.6706 -0.3426 1.0488 H 0 0 0 0 0 0 -1.6066 1.7329 1.3024 H 0 0 0 0 0 0 0.4017 3.1466 1.4109 H 0 0 0 0 0 0 2.8306 -0.1928 0.1468 H 0 0 0 0 0 0 -0.0616 -3.8714 1.2646 H 0 0 0 0 0 0 -0.4821 -4.0249 3.5534 H 0 0 0 0 0 0 0.3332 -3.6202 5.8531 H 0 0 0 0 0 0 2.4247 -2.3204 6.2308 H 0 0 0 0 0 0 2.9265 -1.8571 1.9929 H 0 0 0 0 0 0 1.9398 3.9245 0.0826 H 0 0 0 0 0 0 5.3333 3.8810 1.7488 H 0 0 0 0 0 0 6.8492 5.8247 1.5501 H 0 0 0 0 0 0 2.6115 5.9628 -0.9028 H 0 0 0 0 0 0 5.0713 9.5336 -0.3274 H 0 0 0 0 0 0 6.7731 9.8435 -0.6585 H 0 0 0 0 0 0 5.8666 8.7713 -1.7216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03866731 > -43.2247 > 0.00010872 > 1 > ZINC03866731-4618 $$$$ ZINC03866796 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3872 2.3564 0.9940 C 0 0 0 0 0 0 -1.4287 2.8100 1.8447 O 0 0 0 0 0 0 -2.6511 2.1729 1.7861 C 0 0 0 0 0 0 -2.9176 1.0652 0.9439 C 0 0 0 0 0 0 -4.1891 0.4638 0.9335 C 0 0 0 0 0 0 -5.2206 0.9587 1.7560 C 0 0 0 0 0 0 -4.9535 2.0559 2.6011 C 0 0 0 0 0 0 -3.6758 2.6686 2.6250 C 0 0 0 0 0 0 -3.3615 3.7448 3.4295 O 0 0 0 0 0 0 -4.3497 4.2307 4.3250 C 0 0 0 0 0 0 -6.5562 0.3495 1.7403 C 0 0 0 0 0 0 -7.3315 -0.1164 0.6307 C 0 0 0 0 0 0 -8.4651 -0.6061 1.2276 C 0 0 0 0 0 0 -8.3598 -0.4183 2.5904 N 0 0 0 0 0 0 -7.1892 0.1816 2.8907 N 0 0 0 0 0 0 -9.2905 -0.7571 3.6094 C 0 0 0 0 0 0 -10.3427 -1.6667 3.3501 C 0 0 0 0 0 0 -11.2663 -1.9978 4.3613 C 0 0 0 0 0 0 -11.1478 -1.4250 5.6416 C 0 0 0 0 0 0 -10.1025 -0.5222 5.9114 C 0 0 0 0 0 0 -9.1783 -0.1909 4.9012 C 0 0 0 0 0 0 -6.9603 -0.0767 -0.7661 C 0 0 0 0 0 0 -7.5181 -0.7329 -1.8174 C 0 0 0 0 0 0 -8.6221 -1.6180 -1.6255 C 0 0 0 0 0 0 -9.5327 -2.3252 -1.5039 N 0 0 0 0 0 0 -7.0298 -0.5914 -3.2067 C 0 0 0 0 0 0 -5.6696 0.2545 -3.6593 S 0 0 0 0 0 0 -7.7553 -1.2096 -4.1598 N 0 0 0 0 0 0 -0.1133 1.3240 1.2150 H 0 0 0 0 0 0 0.4981 2.9724 1.1517 H 0 0 0 0 0 0 -0.6648 2.4420 -0.0574 H 0 0 0 0 0 0 -2.1601 0.6541 0.2952 H 0 0 0 0 0 0 -4.3654 -0.3873 0.2927 H 0 0 0 0 0 0 -5.7571 2.4125 3.2265 H 0 0 0 0 0 0 -5.2209 4.6097 3.7894 H 0 0 0 0 0 0 -4.6637 3.4596 5.0299 H 0 0 0 0 0 0 -3.9346 5.0559 4.9034 H 0 0 0 0 0 0 -9.3508 -1.0541 0.8063 H 0 0 0 0 0 0 -10.4515 -2.1309 2.3819 H 0 0 0 0 0 0 -12.0653 -2.6955 4.1552 H 0 0 0 0 0 0 -11.8557 -1.6804 6.4173 H 0 0 0 0 0 0 -10.0061 -0.0830 6.8938 H 0 0 0 0 0 0 -8.3808 0.5035 5.1234 H 0 0 0 0 0 0 -6.1351 0.5859 -0.9772 H 0 0 0 0 0 0 -8.5869 -1.7408 -3.9409 H 0 0 0 0 0 0 -7.4337 -1.1229 -5.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03866796 > 30.6449 > 8.37118e-05 > 1 > ZINC03866796-4619 $$$$ ZINC03866797 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.8933 0.3212 0.6506 C 0 0 0 0 0 0 -2.3123 0.4113 2.0036 O 0 0 0 0 0 0 -1.3719 0.2386 2.9981 C 0 0 0 0 0 0 -0.0033 -0.0268 2.7450 C 0 0 0 0 0 0 0.9017 -0.1953 3.8089 C 0 0 0 0 0 0 0.4575 -0.1078 5.1425 C 0 0 0 0 0 0 -0.9017 0.1678 5.3966 C 0 0 0 0 0 0 -1.8231 0.3422 4.3342 C 0 0 0 0 0 0 -3.1635 0.6086 4.5245 O 0 0 0 0 0 0 -3.6311 0.8148 5.8488 C 0 0 0 0 0 0 1.3865 -0.2994 6.2593 C 0 0 0 0 0 0 2.3551 -1.3297 6.4678 C 0 0 0 0 0 0 2.9255 -0.9903 7.6664 C 0 0 0 0 0 0 2.3008 0.1447 8.1411 N 0 0 0 0 0 0 1.3521 0.5530 7.2706 N 0 0 0 0 0 0 2.5423 0.8559 9.3474 C 0 0 0 0 0 0 3.2991 0.2700 10.3894 C 0 0 0 0 0 0 3.5380 0.9780 11.5840 C 0 0 0 0 0 0 3.0232 2.2774 11.7501 C 0 0 0 0 0 0 2.2670 2.8685 10.7209 C 0 0 0 0 0 0 2.0272 2.1614 9.5265 C 0 0 0 0 0 0 2.6445 -2.4710 5.6300 C 0 0 0 0 0 0 2.9914 -3.7450 5.9444 C 0 0 0 0 0 0 3.3460 -4.6289 4.8735 C 0 0 0 0 0 0 3.5966 -5.2731 3.9435 N 0 0 0 0 0 0 3.0200 -4.3061 7.3008 C 0 0 0 0 0 0 4.1307 -5.4291 7.8005 S 0 0 0 0 0 0 2.0538 -3.8680 8.1309 N 0 0 0 0 0 0 -1.4859 -0.6648 0.4238 H 0 0 0 0 0 0 -1.1523 1.0849 0.4109 H 0 0 0 0 0 0 -2.7519 0.4802 -0.0017 H 0 0 0 0 0 0 0.3798 -0.1010 1.7393 H 0 0 0 0 0 0 1.9439 -0.3758 3.5934 H 0 0 0 0 0 0 -1.2139 0.2403 6.4269 H 0 0 0 0 0 0 -4.6927 1.0599 5.8199 H 0 0 0 0 0 0 -3.5174 -0.0842 6.4558 H 0 0 0 0 0 0 -3.1141 1.6460 6.3303 H 0 0 0 0 0 0 3.7203 -1.4721 8.2160 H 0 0 0 0 0 0 3.6994 -0.7273 10.2949 H 0 0 0 0 0 0 4.1162 0.5233 12.3755 H 0 0 0 0 0 0 3.2067 2.8203 12.6665 H 0 0 0 0 0 0 1.8697 3.8656 10.8450 H 0 0 0 0 0 0 1.4466 2.6303 8.7448 H 0 0 0 0 0 0 2.6375 -2.2800 4.5670 H 0 0 0 0 0 0 1.3744 -3.1974 7.8007 H 0 0 0 0 0 0 2.0053 -4.2639 9.0585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03866797 > 32.8269 > 8.62645e-05 > 1 > ZINC03866797-4620 $$$$ ZINC03866835 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1458 0.9159 -3.3245 C 0 0 0 0 0 0 0.3165 1.9648 -2.4859 O 0 0 0 0 0 0 0.3076 1.7881 -1.1166 C 0 0 0 0 0 0 -0.2060 0.6079 -0.5188 C 0 0 0 0 0 0 -0.1695 0.4233 0.8729 C 0 0 0 0 0 0 0.3639 1.4262 1.6958 C 0 0 0 0 0 0 0.8466 2.6238 1.1329 C 0 0 0 0 0 0 0.8431 2.8107 -0.2768 C 0 0 0 0 0 0 1.4299 3.9746 -0.7438 O 0 0 0 0 0 0 1.0169 4.5500 -1.9734 C 0 0 0 0 0 0 1.3615 3.6913 2.0547 C 0 0 0 0 0 0 2.2094 3.4197 2.9065 O 0 0 0 0 0 0 0.7227 4.8649 1.9103 N 0 0 0 0 0 0 1.0111 6.1164 2.3431 C 0 0 0 0 0 0 2.4175 6.7339 2.9817 S 0 0 0 0 0 0 -0.0359 6.9459 2.1252 N 0 0 0 0 0 0 -1.4064 6.6299 2.2232 N 0 0 0 0 0 0 -2.1368 5.9749 1.2438 C 0 0 0 0 0 0 -3.4726 6.0538 1.2705 N 0 0 0 0 0 0 -4.0239 6.5899 1.9170 H 0 0 0 0 0 0 -3.9360 5.2542 0.2397 C 0 0 0 0 0 0 -5.2153 4.9232 -0.2414 C 0 0 0 0 0 0 -5.3239 4.0355 -1.3304 C 0 0 0 0 0 0 -4.1637 3.4888 -1.9188 C 0 0 0 0 0 0 -2.8846 3.8294 -1.4293 C 0 0 0 0 0 0 -2.7477 4.7248 -0.3477 C 0 0 0 0 0 0 -1.6168 5.2032 0.2967 N 0 0 0 0 0 0 0.4355 0.0038 -3.1824 H 0 0 0 0 0 0 -1.2027 0.7060 -3.1549 H 0 0 0 0 0 0 -0.0346 1.2161 -4.3663 H 0 0 0 0 0 0 -0.6230 -0.1922 -1.1093 H 0 0 0 0 0 0 -0.5490 -0.4894 1.3093 H 0 0 0 0 0 0 0.3933 1.2865 2.7677 H 0 0 0 0 0 0 -0.0612 4.5011 -2.1144 H 0 0 0 0 0 0 1.2949 5.6036 -1.9784 H 0 0 0 0 0 0 1.5200 4.0800 -2.8185 H 0 0 0 0 0 0 -0.0832 4.8250 1.2926 H 0 0 0 0 0 0 0.1617 7.9310 2.2446 H 0 0 0 0 0 0 -1.8942 7.0650 2.9920 H 0 0 0 0 0 0 -6.1044 5.3341 0.2126 H 0 0 0 0 0 0 -6.2991 3.7663 -1.7152 H 0 0 0 0 0 0 -4.2547 2.8025 -2.7499 H 0 0 0 0 0 0 -2.0016 3.3997 -1.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03866835 > -29.4423 > 0.000152178 > 1 > ZINC03866835-4621 $$$$ ZINC03866835 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3150 -0.0972 -1.5661 C 0 0 0 0 0 0 -0.8666 1.2344 -1.3460 O 0 0 0 0 0 0 -0.4062 1.5582 -0.0866 C 0 0 0 0 0 0 -0.6202 0.7547 1.0583 C 0 0 0 0 0 0 -0.1570 1.1761 2.3164 C 0 0 0 0 0 0 0.4951 2.4144 2.4495 C 0 0 0 0 0 0 0.7092 3.2445 1.3272 C 0 0 0 0 0 0 0.2913 2.7815 0.0438 C 0 0 0 0 0 0 0.5209 3.5109 -1.1011 O 0 0 0 0 0 0 1.6420 3.0334 -1.8389 C 0 0 0 0 0 0 1.3499 4.5955 1.5446 C 0 0 0 0 0 0 2.0420 4.8115 2.5354 O 0 0 0 0 0 0 0.9771 5.4966 0.6204 N 0 0 0 0 0 0 1.1179 6.8420 0.5049 C 0 0 0 0 0 0 1.8451 7.9391 1.5083 S 0 0 0 0 0 0 0.4915 7.2823 -0.6151 N 0 0 0 0 0 0 -0.2855 6.5269 -1.5219 N 0 0 0 0 0 0 -1.4999 6.0781 -1.1496 C 0 0 0 0 0 0 -2.0296 4.8818 -1.5041 N 0 0 0 0 0 0 -1.5819 4.1853 -2.0895 H 0 0 0 0 0 0 -3.2451 4.7312 -0.8365 C 0 0 0 0 0 0 -4.1709 3.6921 -0.8419 C 0 0 0 0 0 0 -5.3139 3.8602 -0.0301 C 0 0 0 0 0 0 -5.5010 5.0222 0.7483 C 0 0 0 0 0 0 -4.5526 6.0683 0.7530 C 0 0 0 0 0 0 -3.4297 5.8949 -0.0510 C 0 0 0 0 0 0 -0.5589 -0.8287 -1.2762 H 0 0 0 0 0 0 -2.2397 -0.3015 -1.0249 H 0 0 0 0 0 0 -1.5180 -0.2395 -2.6276 H 0 0 0 0 0 0 -1.1390 -0.1905 1.0019 H 0 0 0 0 0 0 -0.3151 0.5546 3.1873 H 0 0 0 0 0 0 0.8253 2.7339 3.4299 H 0 0 0 0 0 0 2.5471 3.0384 -1.2289 H 0 0 0 0 0 0 1.4833 2.0196 -2.2091 H 0 0 0 0 0 0 1.8191 3.6771 -2.7004 H 0 0 0 0 0 0 0.4990 5.0492 -0.1425 H 0 0 0 0 0 0 0.5962 8.2675 -0.8436 H 0 0 0 0 0 0 0.2347 6.0498 -2.2519 H 0 0 0 0 0 0 -4.0404 2.7913 -1.4275 H 0 0 0 0 0 0 -6.0664 3.0805 0.0007 H 0 0 0 0 0 0 -6.3927 5.1088 1.3590 H 0 0 0 0 0 0 -4.7110 6.9482 1.3632 H 0 0 0 0 0 0 -2.3135 6.7033 -0.2637 N 0 3 0 0 0 0 -2.1100 7.5965 0.1678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 43 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03866835 > 17.1097 > 9.01474e-05 > 1 > ZINC03866835-4622 $$$$ ZINC03866840 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.9689 -2.3400 9.9147 C 0 0 0 0 0 0 -8.0745 -1.5729 8.6129 C 0 0 0 0 0 0 -6.9687 -1.4994 7.7433 C 0 0 0 0 0 0 -7.0620 -0.7840 6.5340 C 0 0 0 0 0 0 -8.2647 -0.1237 6.1838 C 0 0 0 0 0 0 -9.3710 -0.2106 7.0563 C 0 0 0 0 0 0 -9.2766 -0.9259 8.2655 C 0 0 0 0 0 0 -8.4466 0.6005 4.9730 N 0 0 0 0 0 0 -7.5247 1.1053 4.1334 C 0 0 0 0 0 0 -6.3134 1.0607 4.3348 O 0 0 0 0 0 0 -8.1687 1.7671 3.0052 C 0 0 0 0 0 0 -7.5809 1.9586 1.8028 C 0 0 0 0 0 0 -8.1997 2.6341 0.7548 N 0 0 0 0 0 0 -7.5341 2.7847 -0.3947 C 0 0 0 0 0 0 -7.9783 3.4125 -1.3511 O 0 0 0 0 0 0 -6.1644 2.1137 -0.4068 C 0 0 2 0 0 0 -6.2152 1.2927 -1.1240 H 0 0 0 0 0 0 -5.9888 1.4285 1.2515 S 0 0 0 0 0 0 -5.0288 3.0967 -0.7555 C 0 0 0 0 0 0 -3.8374 2.3798 -1.3823 C 0 0 0 0 0 0 -3.9832 1.8187 -2.4646 O 0 0 0 0 0 0 -2.6844 2.4327 -0.6918 N 0 0 0 0 0 0 -1.4149 1.8685 -1.0013 C 0 0 0 0 0 0 -0.3077 2.3442 -0.2686 C 0 0 0 0 0 0 0.9785 1.8255 -0.5039 C 0 0 0 0 0 0 1.1716 0.8196 -1.4688 C 0 0 0 0 0 0 0.0718 0.3189 -2.2074 C 0 0 0 0 0 0 -1.2122 0.8482 -1.9632 C 0 0 0 0 0 0 0.1678 -0.6701 -3.1625 O 0 0 0 0 0 0 1.4493 -1.2134 -3.4414 C 0 0 0 0 0 0 -7.6016 -1.6872 10.7068 H 0 0 0 0 0 0 -8.9397 -2.7346 10.2161 H 0 0 0 0 0 0 -7.2812 -3.1805 9.8158 H 0 0 0 0 0 0 -6.0413 -1.9928 7.9960 H 0 0 0 0 0 0 -6.1972 -0.7638 5.8879 H 0 0 0 0 0 0 -10.3033 0.2766 6.8119 H 0 0 0 0 0 0 -10.1312 -0.9752 8.9248 H 0 0 0 0 0 0 -9.4038 0.7748 4.7196 H 0 0 0 0 0 0 -9.1625 2.1639 3.1503 H 0 0 0 0 0 0 -9.1162 3.0384 0.8640 H 0 0 0 0 0 0 -4.7310 3.6695 0.1230 H 0 0 0 0 0 0 -5.3707 3.8263 -1.4914 H 0 0 0 0 0 0 -2.7201 2.9669 0.1611 H 0 0 0 0 0 0 -0.4322 3.1150 0.4780 H 0 0 0 0 0 0 1.8214 2.1993 0.0587 H 0 0 0 0 0 0 2.1723 0.4456 -1.6205 H 0 0 0 0 0 0 -2.0347 0.4404 -2.5307 H 0 0 0 0 0 0 1.8783 -1.6945 -2.5614 H 0 0 0 0 0 0 1.3563 -1.9718 -4.2187 H 0 0 0 0 0 0 2.1355 -0.4487 -3.8077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03866840 > 16_R_18_14_19_17 > 4.92423 > 0.000168176 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC03866840-4623 $$$$ ZINC03866848 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.9645 4.9130 -8.9132 C 0 0 0 0 0 0 -4.0341 4.4799 -7.4635 C 0 0 0 0 0 0 -2.9673 3.7626 -6.8871 C 0 0 0 0 0 0 -3.0337 3.3580 -5.5396 C 0 0 0 0 0 0 -4.1651 3.6625 -4.7488 C 0 0 0 0 0 0 -5.2316 4.3790 -5.3375 C 0 0 0 0 0 0 -5.1678 4.7858 -6.6849 C 0 0 0 0 0 0 -4.2396 3.2335 -3.3440 C 0 0 0 0 0 0 -5.3442 3.1924 -2.5233 C 0 0 0 0 0 0 -4.9783 2.6137 -0.9199 S 0 0 0 0 0 0 -3.3034 2.4291 -1.4161 C 0 0 0 0 0 0 -3.0831 2.8040 -2.6790 N 0 0 0 0 0 0 -2.2439 1.9586 -0.5193 C 0 0 0 0 0 0 -2.0669 2.2663 0.7883 C 0 0 0 0 0 0 -1.0133 1.5666 1.3513 N 0 0 0 0 0 0 -0.4091 0.6712 0.3782 C 0 0 0 0 0 0 -1.2607 0.9195 -0.8491 C 0 0 0 0 0 0 -1.1213 0.2962 -1.9021 O 0 0 0 0 0 0 -0.6032 1.5201 2.7464 C 0 0 0 0 0 0 0.5121 2.5338 3.0334 C 0 0 0 0 0 0 0.9701 2.5063 4.4995 C 0 0 0 0 0 0 2.0026 3.4906 4.7575 N 0 0 0 0 0 0 3.3092 3.4776 4.2842 C 0 0 0 0 0 0 3.9243 4.5998 4.7909 C 0 0 0 0 0 0 3.0212 5.3076 5.5792 N 0 0 0 0 0 0 1.9065 4.5926 5.5153 C 0 0 0 0 0 0 -2.8265 3.1856 1.4879 N 0 0 0 0 0 0 -4.3716 4.1339 -9.5580 H 0 0 0 0 0 0 -4.5356 5.8276 -9.0752 H 0 0 0 0 0 0 -2.9336 5.1036 -9.2128 H 0 0 0 0 0 0 -2.0933 3.5167 -7.4727 H 0 0 0 0 0 0 -2.2087 2.8051 -5.1131 H 0 0 0 0 0 0 -6.1064 4.6291 -4.7578 H 0 0 0 0 0 0 -5.9929 5.3336 -7.1166 H 0 0 0 0 0 0 -6.3589 3.4590 -2.7710 H 0 0 0 0 0 0 -0.4782 -0.3716 0.6873 H 0 0 0 0 0 0 0.6309 0.9321 0.1833 H 0 0 0 0 0 0 -1.4667 1.7125 3.3846 H 0 0 0 0 0 0 -0.2647 0.5118 2.9900 H 0 0 0 0 0 0 1.3620 2.3325 2.3804 H 0 0 0 0 0 0 0.1634 3.5358 2.7791 H 0 0 0 0 0 0 0.1273 2.6989 5.1649 H 0 0 0 0 0 0 1.3625 1.5228 4.7608 H 0 0 0 0 0 0 3.6893 2.6976 3.6413 H 0 0 0 0 0 0 4.9382 4.9482 4.6530 H 0 0 0 0 0 0 1.0013 4.8791 6.0314 H 0 0 0 0 0 0 -3.4894 3.7844 1.0123 H 0 0 0 0 0 0 -2.5461 3.5122 2.4007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03866848 > 48.5383 > 6.51016e-05 > 1 > ZINC03866848-4624 $$$$ ZINC03866848 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.3247 3.5975 -8.9180 C 0 0 0 0 0 0 -4.8444 3.7607 -7.4907 C 0 0 0 0 0 0 -3.7917 2.9620 -7.0023 C 0 0 0 0 0 0 -3.3477 3.1123 -5.6741 C 0 0 0 0 0 0 -3.9491 4.0597 -4.8144 C 0 0 0 0 0 0 -5.0046 4.8557 -5.3139 C 0 0 0 0 0 0 -5.4513 4.7071 -6.6417 C 0 0 0 0 0 0 -3.4813 4.2238 -3.4300 C 0 0 0 0 0 0 -3.7426 5.2577 -2.5589 C 0 0 0 0 0 0 -2.9819 5.0464 -1.0043 S 0 0 0 0 0 0 -2.3068 3.5347 -1.5908 C 0 0 0 0 0 0 -2.6678 3.2451 -2.8424 N 0 0 0 0 0 0 -1.4736 2.6505 -0.7715 C 0 0 0 0 0 0 -1.6351 2.3338 0.5362 C 0 0 0 0 0 0 -0.6005 1.5471 1.0148 N 0 0 0 0 0 0 0.3587 1.2608 -0.0414 C 0 0 0 0 0 0 -0.1965 2.0657 -1.1972 C 0 0 0 0 0 0 0.4027 2.2119 -2.2617 O 0 0 0 0 0 0 -0.3021 1.2067 2.3956 C 0 0 0 0 0 0 0.5259 2.3171 3.0588 C 0 0 0 0 0 0 0.7995 2.0612 4.5475 C 0 0 0 0 0 0 1.5933 3.1415 5.1435 N 0 0 0 0 0 0 2.9403 3.1362 5.4089 C 0 0 0 0 0 0 3.2385 4.3605 5.9533 C 0 0 0 0 0 0 1.0605 4.3189 5.5028 C 0 0 0 0 0 0 -2.7086 2.7316 1.3121 N 0 0 0 0 0 0 -6.1123 2.8451 -8.9662 H 0 0 0 0 0 0 -5.7213 4.5360 -9.3064 H 0 0 0 0 0 0 -4.5090 3.2831 -9.5698 H 0 0 0 0 0 0 -3.3184 2.2309 -7.6420 H 0 0 0 0 0 0 -2.5356 2.4950 -5.3173 H 0 0 0 0 0 0 -5.4877 5.5835 -4.6807 H 0 0 0 0 0 0 -6.2625 5.3218 -7.0048 H 0 0 0 0 0 0 -4.3328 6.1406 -2.7472 H 0 0 0 0 0 0 0.3765 0.1998 -0.2911 H 0 0 0 0 0 0 1.3638 1.5975 0.2106 H 0 0 0 0 0 0 -1.2360 1.0474 2.9362 H 0 0 0 0 0 0 0.2356 0.2573 2.4249 H 0 0 0 0 0 0 1.4710 2.4292 2.5255 H 0 0 0 0 0 0 -0.0047 3.2633 2.9405 H 0 0 0 0 0 0 -0.1346 1.9727 5.1052 H 0 0 0 0 0 0 1.3412 1.1234 4.6825 H 0 0 0 0 0 0 3.5770 2.2850 5.1946 H 0 0 0 0 0 0 4.1802 4.7704 6.3009 H 0 0 0 0 0 0 0.0261 4.6098 5.4033 H 0 0 0 0 0 0 -3.4996 3.1535 0.8386 H 0 0 0 0 0 0 -3.0020 2.1301 2.0679 H 0 0 0 0 0 0 2.0605 5.0625 5.9959 N 0 3 0 0 0 0 1.9609 6.0113 6.3453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 48 1 0 0 0 25 45 1 0 0 0 25 48 2 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03866848 > 81.9389 > 8.96234e-05 > 1 > ZINC03866848-4625 $$$$ ZINC03866913 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.0243 -0.0965 2.7208 C 0 0 0 0 0 0 0.5244 1.2662 3.1211 C 0 0 0 0 0 0 1.4900 1.3255 3.8766 O 0 0 0 0 0 0 -0.0983 2.3292 2.5836 N 0 0 0 0 0 0 0.1700 3.7127 2.7716 C 0 0 0 0 0 0 0.8465 4.2325 3.9001 C 0 0 0 0 0 0 1.0560 5.6186 4.0319 C 0 0 0 0 0 0 0.5819 6.5125 3.0435 C 0 0 0 0 0 0 -0.0915 5.9923 1.9190 C 0 0 0 0 0 0 -0.3041 4.6066 1.7892 C 0 0 0 0 0 0 0.7759 7.9188 3.0970 N 0 0 0 0 0 0 1.0526 8.7106 4.1489 C 0 0 0 0 0 0 1.1691 8.3130 5.3054 O 0 0 0 0 0 0 1.2075 10.2063 3.8565 C 0 0 0 0 0 0 0.9007 10.4821 2.4890 O 0 0 0 0 0 0 0.9638 11.7456 2.0458 C 0 0 0 0 0 0 1.2889 12.6986 2.7504 O 0 0 0 0 0 0 0.6408 11.8097 0.6073 C 0 0 0 0 0 0 0.4624 12.9259 -0.1345 C 0 0 0 0 0 0 0.4389 14.3450 0.2641 C 0 0 0 0 0 0 -0.2835 14.8020 1.3896 C 0 0 0 0 0 0 -0.2867 16.1685 1.7324 C 0 0 0 0 0 0 0.4283 17.0929 0.9472 C 0 0 0 0 0 0 1.1436 16.6487 -0.1796 C 0 0 0 0 0 0 1.1458 15.2824 -0.5191 C 0 0 0 0 0 0 1.8282 17.5355 -0.9394 F 0 0 0 0 0 0 0.5224 -0.8893 3.2326 H 0 0 0 0 0 0 -1.0765 -0.1819 2.9919 H 0 0 0 0 0 0 0.0801 -0.2517 1.6472 H 0 0 0 0 0 0 -0.8256 2.1120 1.9225 H 0 0 0 0 0 0 1.2118 3.5866 4.6847 H 0 0 0 0 0 0 1.5905 5.9698 4.9019 H 0 0 0 0 0 0 -0.4594 6.6520 1.1472 H 0 0 0 0 0 0 -0.8287 4.2373 0.9204 H 0 0 0 0 0 0 0.6463 8.4291 2.2369 H 0 0 0 0 0 0 0.5422 10.7637 4.5186 H 0 0 0 0 0 0 2.2322 10.5038 4.0868 H 0 0 0 0 0 0 0.5629 10.8603 0.0995 H 0 0 0 0 0 0 0.2699 12.7677 -1.1856 H 0 0 0 0 0 0 -0.8393 14.1051 2.0000 H 0 0 0 0 0 0 -0.8359 16.5061 2.5990 H 0 0 0 0 0 0 0.4312 18.1415 1.2052 H 0 0 0 0 0 0 1.7029 14.9596 -1.3859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03866913 > -8.32202 > 0.000100598 > 1 > ZINC03866913-4626 $$$$ ZINC03866985 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.7399 12.3006 0.1386 C 0 0 0 0 0 0 -8.6227 11.2948 0.4385 C 0 0 0 0 0 0 -8.0668 10.6407 -0.8319 C 0 0 0 0 0 0 -7.0438 9.7287 -0.4747 O 0 0 0 0 0 0 -6.4089 9.0362 -1.4387 C 0 0 0 0 0 0 -6.6683 9.1467 -2.6384 O 0 0 0 0 0 0 -5.3588 8.1204 -0.9044 C 0 0 0 0 0 0 -4.6071 7.3303 -1.8019 C 0 0 0 0 0 0 -3.6085 6.4573 -1.3284 C 0 0 0 0 0 0 -3.3354 6.3591 0.0517 C 0 0 0 0 0 0 -4.0919 7.1420 0.9558 C 0 0 0 0 0 0 -5.0906 8.0149 0.4809 C 0 0 0 0 0 0 -2.3210 5.4454 0.4475 N 0 0 0 0 0 0 -1.6881 5.3044 1.6256 C 0 0 0 0 0 0 -1.8988 5.9960 2.6186 O 0 0 0 0 0 0 -0.6322 4.2020 1.7041 C 0 0 0 0 0 0 -0.2377 3.3975 0.1107 S 0 0 0 0 0 0 0.9802 2.2654 0.6727 C 0 0 0 0 0 0 1.6144 1.4780 -0.2073 N 0 0 0 0 0 0 1.4401 1.4901 -1.1973 H 0 0 0 0 0 0 2.5050 0.6992 0.5084 C 0 0 0 0 0 0 3.4358 -0.2968 0.1642 C 0 0 0 0 0 0 4.1991 -0.8962 1.1864 C 0 0 0 0 0 0 4.0252 -0.4972 2.5292 C 0 0 0 0 0 0 3.0873 0.5041 2.8623 C 0 0 0 0 0 0 2.3121 1.1185 1.8574 C 0 0 0 0 0 0 1.3462 2.1064 1.9422 N 0 0 0 0 0 0 -9.3829 13.1069 -0.5030 H 0 0 0 0 0 0 -10.5798 11.8192 -0.3635 H 0 0 0 0 0 0 -10.1161 12.7499 1.0581 H 0 0 0 0 0 0 -9.0009 10.5226 1.1095 H 0 0 0 0 0 0 -7.8152 11.7985 0.9712 H 0 0 0 0 0 0 -7.6653 11.4003 -1.5045 H 0 0 0 0 0 0 -8.8601 10.1147 -1.3654 H 0 0 0 0 0 0 -4.7954 7.3921 -2.8648 H 0 0 0 0 0 0 -3.0509 5.8670 -2.0408 H 0 0 0 0 0 0 -3.9315 7.0887 2.0219 H 0 0 0 0 0 0 -5.6471 8.5998 1.1989 H 0 0 0 0 0 0 -1.9766 4.8214 -0.2675 H 0 0 0 0 0 0 -0.9808 3.4481 2.4106 H 0 0 0 0 0 0 0.2794 4.6311 2.1217 H 0 0 0 0 0 0 3.5684 -0.6015 -0.8629 H 0 0 0 0 0 0 4.9213 -1.6648 0.9437 H 0 0 0 0 0 0 4.6145 -0.9614 3.3085 H 0 0 0 0 0 0 2.9522 0.8115 3.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03866985 > -28.2268 > 6.76225e-05 > 1 > ZINC03866985-4627 $$$$ ZINC03866985 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.3222 8.6902 0.1303 C 0 0 0 0 0 0 -8.8705 8.2558 -0.1007 C 0 0 0 0 0 0 -7.8657 9.1756 0.6031 C 0 0 0 0 0 0 -6.5512 8.7132 0.3451 O 0 0 0 0 0 0 -5.5038 9.3804 0.8638 C 0 0 0 0 0 0 -5.6161 10.3833 1.5697 O 0 0 0 0 0 0 -4.1878 8.7780 0.4971 C 0 0 0 0 0 0 -2.9984 9.3865 0.9558 C 0 0 0 0 0 0 -1.7402 8.8467 0.6266 C 0 0 0 0 0 0 -1.6463 7.6794 -0.1587 C 0 0 0 0 0 0 -2.8334 7.0726 -0.6328 C 0 0 0 0 0 0 -4.0911 7.6156 -0.3041 C 0 0 0 0 0 0 -0.3456 7.2000 -0.4689 N 0 0 0 0 0 0 0.0281 5.9524 -0.7941 C 0 0 0 0 0 0 -0.7221 4.9737 -0.8078 O 0 0 0 0 0 0 1.5121 5.7249 -1.0731 C 0 0 0 0 0 0 2.4052 5.0334 0.3566 S 0 0 0 0 0 0 1.7520 3.4292 0.6984 C 0 0 0 0 0 0 0.5245 2.9528 0.3721 N 0 0 0 0 0 0 -0.1747 3.5291 -0.1121 H 0 0 0 0 0 0 0.3902 1.6465 0.8289 C 0 0 0 0 0 0 -0.6638 0.7422 0.7449 C 0 0 0 0 0 0 -0.4557 -0.5253 1.3313 C 0 0 0 0 0 0 0.7607 -0.8508 1.9687 C 0 0 0 0 0 0 1.8229 0.0767 2.0491 C 0 0 0 0 0 0 1.6064 1.3230 1.4675 C 0 0 0 0 0 0 -10.5735 8.6810 1.1915 H 0 0 0 0 0 0 -10.4973 9.6987 -0.2462 H 0 0 0 0 0 0 -11.0155 8.0212 -0.3803 H 0 0 0 0 0 0 -8.6637 8.2422 -1.1715 H 0 0 0 0 0 0 -8.7386 7.2328 0.2536 H 0 0 0 0 0 0 -8.0495 9.1845 1.6787 H 0 0 0 0 0 0 -7.9741 10.1999 0.2429 H 0 0 0 0 0 0 -3.0493 10.2796 1.5642 H 0 0 0 0 0 0 -0.8522 9.3414 0.9930 H 0 0 0 0 0 0 -2.8058 6.1962 -1.2629 H 0 0 0 0 0 0 -4.9807 7.1311 -0.6809 H 0 0 0 0 0 0 0.3932 7.8825 -0.3860 H 0 0 0 0 0 0 1.9867 6.6615 -1.3682 H 0 0 0 0 0 0 1.6146 5.0458 -1.9204 H 0 0 0 0 0 0 -1.6018 0.9806 0.2603 H 0 0 0 0 0 0 -1.2460 -1.2662 1.2933 H 0 0 0 0 0 0 0.8776 -1.8356 2.4064 H 0 0 0 0 0 0 2.7472 -0.1909 2.5439 H 0 0 0 0 0 0 2.4178 2.4525 1.3681 N 0 3 0 0 0 0 3.3567 2.5667 1.7271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03866985 > -4.57332 > 0.000145417 > 1 > ZINC03866985-4628 $$$$ ZINC03867052 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.1587 -2.2920 -0.4462 C 0 0 0 0 0 0 -9.4312 -3.6135 -0.2626 C 0 0 0 0 0 0 -10.1207 -4.8182 -0.5178 C 0 0 0 0 0 0 -9.4727 -6.0576 -0.3610 C 0 0 0 0 0 0 -8.1299 -6.0979 0.0556 C 0 0 0 0 0 0 -7.4367 -4.9006 0.3132 C 0 0 0 0 0 0 -8.0770 -3.6522 0.1512 C 0 0 0 0 0 0 -7.4276 -2.5016 0.4110 N 0 0 0 0 0 0 -6.1204 -2.0625 0.2363 C 0 0 0 0 0 0 -5.1060 -2.8174 -0.1971 N 0 0 0 0 0 0 -3.9181 -2.1042 -0.2694 N 0 0 0 0 0 0 -4.0692 -0.8296 0.1078 C 0 0 0 0 0 0 -5.7034 -0.3943 0.5894 S 0 0 0 0 0 0 -2.7806 0.3747 0.1445 S 0 0 0 0 0 0 -1.3925 -0.6508 -0.4587 C 0 0 0 0 0 0 -0.0490 0.0474 -0.5772 C 0 0 0 0 0 0 0.9888 -0.5981 -1.0167 N 0 0 0 0 0 0 -0.9155 1.7924 0.1429 H 0 0 0 0 0 0 2.2036 0.0962 -1.1049 C 0 0 0 0 0 0 3.2415 -0.4271 -1.5086 O 0 0 0 0 0 0 2.2355 1.5556 -0.6832 C 0 0 0 0 0 0 3.4178 2.3252 -0.7413 C 0 0 0 0 0 0 3.3995 3.6764 -0.3395 C 0 0 0 0 0 0 2.2034 4.2632 0.1209 C 0 0 0 0 0 0 1.0187 3.5032 0.1825 C 0 0 0 0 0 0 1.0403 2.1529 -0.2199 C 0 0 0 0 0 0 -0.0533 1.3773 -0.1848 N 0 0 0 0 0 0 -9.6162 -1.6536 -1.1441 H 0 0 0 0 0 0 -11.1623 -2.4424 -0.8443 H 0 0 0 0 0 0 -10.2499 -1.7727 0.5078 H 0 0 0 0 0 0 -11.1523 -4.7997 -0.8375 H 0 0 0 0 0 0 -10.0052 -6.9767 -0.5593 H 0 0 0 0 0 0 -7.6283 -7.0463 0.1796 H 0 0 0 0 0 0 -6.4086 -4.9543 0.6401 H 0 0 0 0 0 0 -8.0597 -1.7439 0.6081 H 0 0 0 0 0 0 -1.6556 -1.0534 -1.4381 H 0 0 0 0 0 0 -1.2746 -1.5067 0.2076 H 0 0 0 0 0 0 4.3392 1.8833 -1.0930 H 0 0 0 0 0 0 4.3060 4.2630 -0.3851 H 0 0 0 0 0 0 2.1959 5.2991 0.4275 H 0 0 0 0 0 0 0.1085 3.9643 0.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03867052 > -24.5122 > 0.000115685 > 1 > ZINC03867052-4629 $$$$ ZINC03867055 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.5730 -1.5904 5.7922 C 0 0 0 0 0 0 1.2209 -1.3545 4.3530 C 0 0 0 0 0 0 1.6523 -2.3443 3.2980 C 0 0 0 0 0 0 2.2905 -3.3396 3.6386 O 0 0 0 0 0 0 1.3031 -2.0817 1.9630 N 0 0 0 0 0 0 -0.3102 0.7008 2.4767 H 0 0 0 0 0 0 0.6282 -1.0046 1.6954 C 0 0 0 0 0 0 0.2403 -0.1119 2.7019 N 0 0 0 0 0 0 0.5446 -0.3030 4.0008 N 0 0 0 0 0 0 0.1000 -0.5141 0.0208 S 0 0 0 0 0 0 -0.6315 1.1414 0.2366 C 0 0 0 0 0 0 -1.1167 1.7886 -1.0606 C 0 0 0 0 0 0 -1.9881 2.6507 -0.9956 O 0 0 0 0 0 0 -0.5394 1.3746 -2.2005 N 0 0 0 0 0 0 -0.8039 1.7425 -3.5474 C 0 0 0 0 0 0 -1.5485 2.8836 -3.9348 C 0 0 0 0 0 0 -1.7519 3.1667 -5.2995 C 0 0 0 0 0 0 -1.2116 2.3204 -6.2855 C 0 0 0 0 0 0 -0.4627 1.1904 -5.9074 C 0 0 0 0 0 0 -0.2598 0.9011 -4.5425 C 0 0 0 0 0 0 0.4803 -0.1927 -4.1717 O 0 0 0 0 0 0 -0.0711 -1.4291 -4.3878 C 0 0 0 0 0 0 -1.3140 -1.7859 -3.8198 C 0 0 0 0 0 0 -1.8529 -3.0676 -4.0452 C 0 0 0 0 0 0 -1.1502 -3.9986 -4.8345 C 0 0 0 0 0 0 0.0930 -3.6482 -5.3962 C 0 0 0 0 0 0 0.6317 -2.3663 -5.1704 C 0 0 0 0 0 0 -2.6606 4.5561 -5.7664 Cl 0 0 0 0 0 0 2.6544 -1.6399 5.9184 H 0 0 0 0 0 0 1.1944 -0.7927 6.4311 H 0 0 0 0 0 0 1.1487 -2.5321 6.1404 H 0 0 0 0 0 0 0.1036 1.8079 0.6884 H 0 0 0 0 0 0 -1.4828 1.0708 0.9144 H 0 0 0 0 0 0 0.1262 0.6197 -2.0974 H 0 0 0 0 0 0 -1.9696 3.5611 -3.2081 H 0 0 0 0 0 0 -1.3694 2.5421 -7.3309 H 0 0 0 0 0 0 -0.0437 0.5423 -6.6631 H 0 0 0 0 0 0 -1.8577 -1.0793 -3.2101 H 0 0 0 0 0 0 -2.8043 -3.3372 -3.6099 H 0 0 0 0 0 0 -1.5626 -4.9829 -5.0053 H 0 0 0 0 0 0 0.6355 -4.3636 -5.9970 H 0 0 0 0 0 0 1.5879 -2.1005 -5.5969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03867055 > 17.5033 > 0.000153772 > 1 > ZINC03867055-4630 $$$$ ZINC03867056 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.5547 9.9578 2.2015 C 0 0 0 0 0 0 -4.5056 9.0399 1.6625 C 0 0 0 0 0 0 -3.5669 9.2919 0.6807 C 0 0 0 0 0 0 -2.7139 8.2009 0.4620 N 0 0 0 0 0 0 -3.0020 7.1530 1.2300 C 0 0 0 0 0 0 -4.3591 7.4249 2.3124 S 0 0 0 0 0 0 -2.2201 5.9883 1.0973 N 0 0 0 0 0 0 -2.3287 4.8295 1.7633 C 0 0 0 0 0 0 -3.1692 4.6076 2.6312 O 0 0 0 0 0 0 -1.3298 3.7310 1.4005 C 0 0 0 0 0 0 -0.1337 4.1780 0.0931 S 0 0 0 0 0 0 0.7636 2.6718 0.0175 C 0 0 0 0 0 0 1.7754 2.5424 -0.8518 N 0 0 0 0 0 0 2.0667 3.2682 -1.4838 H 0 0 0 0 0 0 2.2916 1.2698 -0.6921 C 0 0 0 0 0 0 3.3371 0.5505 -1.2977 C 0 0 0 0 0 0 3.5902 -0.7691 -0.8716 C 0 0 0 0 0 0 2.8027 -1.3500 0.1457 C 0 0 0 0 0 0 1.7556 -0.6176 0.7462 C 0 0 0 0 0 0 1.4831 0.7040 0.3370 C 0 0 0 0 0 0 0.5244 1.6025 0.7728 N 0 0 0 0 0 0 -3.3669 10.5084 -0.1159 C 0 0 0 0 0 0 -4.4671 11.2330 -0.6208 C 0 0 0 0 0 0 -4.2705 12.4033 -1.3806 C 0 0 0 0 0 0 -2.9607 12.8708 -1.6506 C 0 0 0 0 0 0 -1.8650 12.1425 -1.1481 C 0 0 0 0 0 0 -2.0632 10.9724 -0.3898 C 0 0 0 0 0 0 -2.6748 14.0026 -2.3818 O 0 0 0 0 0 0 -3.7602 14.7539 -2.9050 C 0 0 0 0 0 0 -6.4574 9.9148 1.5924 H 0 0 0 0 0 0 -5.8264 9.6848 3.2215 H 0 0 0 0 0 0 -5.2024 10.9894 2.2200 H 0 0 0 0 0 0 -1.4825 6.0285 0.4107 H 0 0 0 0 0 0 -1.8910 2.8506 1.0854 H 0 0 0 0 0 0 -0.7850 3.4537 2.3037 H 0 0 0 0 0 0 3.9389 0.9955 -2.0756 H 0 0 0 0 0 0 4.3900 -1.3406 -1.3242 H 0 0 0 0 0 0 3.0026 -2.3631 0.4677 H 0 0 0 0 0 0 1.1520 -1.0590 1.5241 H 0 0 0 0 0 0 -5.4719 10.8847 -0.4356 H 0 0 0 0 0 0 -5.1425 12.9222 -1.7473 H 0 0 0 0 0 0 -0.8609 12.4864 -1.3483 H 0 0 0 0 0 0 -1.2094 10.4278 -0.0135 H 0 0 0 0 0 0 -3.3720 15.6113 -3.4547 H 0 0 0 0 0 0 -4.3577 14.1609 -3.5987 H 0 0 0 0 0 0 -4.4011 15.1356 -2.1091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03867056 > -41.2573 > 0.000126767 > 1 > ZINC03867056-4631 $$$$ ZINC03867056 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.1200 7.9378 1.0175 C 0 0 0 0 0 0 -3.6360 7.9672 0.8384 C 0 0 0 0 0 0 -2.8392 9.0365 0.4759 C 0 0 0 0 0 0 -1.4772 8.7013 0.4470 N 0 0 0 0 0 0 -1.2481 7.4304 0.7564 C 0 0 0 0 0 0 -2.7034 6.5178 1.1244 S 0 0 0 0 0 0 0.0872 6.9766 0.7543 N 0 0 0 0 0 0 0.5378 5.7425 1.0147 C 0 0 0 0 0 0 -0.1769 4.7667 1.2541 O 0 0 0 0 0 0 2.0494 5.5300 0.9497 C 0 0 0 0 0 0 2.5845 4.6517 -0.5543 S 0 0 0 0 0 0 1.9495 3.0063 -0.4936 C 0 0 0 0 0 0 0.8485 2.5744 0.1702 N 0 0 0 0 0 0 0.2482 3.2136 0.7045 H 0 0 0 0 0 0 0.6776 1.2105 -0.0401 C 0 0 0 0 0 0 -0.2878 0.3190 0.4170 C 0 0 0 0 0 0 -0.1558 -1.0230 -0.0016 C 0 0 0 0 0 0 0.9024 -1.4316 -0.8413 C 0 0 0 0 0 0 1.8755 -0.5165 -1.3005 C 0 0 0 0 0 0 1.7354 0.8037 -0.8811 C 0 0 0 0 0 0 -3.2304 10.4105 0.1389 C 0 0 0 0 0 0 -4.3754 10.6673 -0.6448 C 0 0 0 0 0 0 -4.7492 11.9886 -0.9613 C 0 0 0 0 0 0 -3.9777 13.0822 -0.4969 C 0 0 0 0 0 0 -2.8336 12.8216 0.2815 C 0 0 0 0 0 0 -2.4609 11.5007 0.5968 C 0 0 0 0 0 0 -4.2668 14.4034 -0.7562 O 0 0 0 0 0 0 -5.4213 14.6993 -1.5283 C 0 0 0 0 0 0 -5.6227 7.7508 0.0687 H 0 0 0 0 0 0 -5.4166 7.1530 1.7138 H 0 0 0 0 0 0 -5.4864 8.8846 1.4162 H 0 0 0 0 0 0 0.7639 7.6908 0.5334 H 0 0 0 0 0 0 2.3668 4.9633 1.8259 H 0 0 0 0 0 0 2.5671 6.4889 0.9976 H 0 0 0 0 0 0 -1.1048 0.6199 1.0601 H 0 0 0 0 0 0 -0.8820 -1.7577 0.3269 H 0 0 0 0 0 0 0.9654 -2.4719 -1.1392 H 0 0 0 0 0 0 2.6782 -0.8486 -1.9455 H 0 0 0 0 0 0 -4.9705 9.8479 -1.0181 H 0 0 0 0 0 0 -5.6315 12.1371 -1.5648 H 0 0 0 0 0 0 -2.2370 13.6476 0.6403 H 0 0 0 0 0 0 -1.5803 11.3254 1.1970 H 0 0 0 0 0 0 -5.5138 15.7799 -1.6372 H 0 0 0 0 0 0 -5.3515 14.2724 -2.5297 H 0 0 0 0 0 0 -6.3292 14.3386 -1.0429 H 0 0 0 0 0 0 2.4948 1.9438 -1.1411 N 0 3 0 0 0 0 3.3238 2.0107 -1.7172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03867056 > -16.5147 > 0.00011402 > 1 > ZINC03867056-4632 $$$$ ZINC03867064 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.8647 15.1283 -1.8623 C 0 0 0 0 0 0 4.1066 13.8068 -1.1616 C 0 0 0 0 0 0 5.1891 13.6663 -0.2704 C 0 0 0 0 0 0 5.4197 12.4388 0.3808 C 0 0 0 0 0 0 4.5633 11.3358 0.1471 C 0 0 0 0 0 0 3.4847 11.4803 -0.7530 C 0 0 0 0 0 0 3.2570 12.7084 -1.4025 C 0 0 0 0 0 0 2.3205 10.0087 -1.0970 Br 0 0 0 0 0 0 4.7216 10.0593 0.7490 N 0 0 0 0 0 0 5.5146 9.6498 1.7526 C 0 0 0 0 0 0 6.3109 10.3702 2.3490 O 0 0 0 0 0 0 5.3856 8.1775 2.1575 C 0 0 0 0 0 0 4.3247 7.5603 1.4294 O 0 0 0 0 0 0 4.0393 6.2749 1.6483 C 0 0 0 0 0 0 4.6079 5.5467 2.4597 O 0 0 0 0 0 0 2.8825 5.7879 0.7806 C 0 0 0 0 0 0 2.7073 4.2592 0.8084 C 0 0 0 0 0 0 1.5548 3.8084 -0.0601 C 0 0 0 0 0 0 1.7762 3.1943 -1.1824 N 0 0 0 0 0 0 0.2025 4.6096 1.3277 H 0 0 0 0 0 0 0.6673 2.8210 -1.9543 C 0 0 0 0 0 0 0.7718 2.2304 -3.0288 O 0 0 0 0 0 0 -0.7197 3.1662 -1.4399 C 0 0 0 0 0 0 -1.8877 2.8317 -2.1593 C 0 0 0 0 0 0 -3.1547 3.1716 -1.6433 C 0 0 0 0 0 0 -3.2601 3.8453 -0.4098 C 0 0 0 0 0 0 -2.1003 4.1832 0.3150 C 0 0 0 0 0 0 -0.8344 3.8425 -0.2030 C 0 0 0 0 0 0 0.3048 4.1389 0.4423 N 0 0 0 0 0 0 4.1647 15.9644 -1.2297 H 0 0 0 0 0 0 4.4395 15.1750 -2.7876 H 0 0 0 0 0 0 2.8096 15.2552 -2.1069 H 0 0 0 0 0 0 5.8524 14.4987 -0.0815 H 0 0 0 0 0 0 6.2638 12.3699 1.0499 H 0 0 0 0 0 0 2.4265 12.7991 -2.0871 H 0 0 0 0 0 0 4.1013 9.3404 0.4003 H 0 0 0 0 0 0 5.1973 8.1223 3.2314 H 0 0 0 0 0 0 6.3324 7.6723 1.9580 H 0 0 0 0 0 0 3.0582 6.1165 -0.2444 H 0 0 0 0 0 0 1.9730 6.2833 1.1187 H 0 0 0 0 0 0 2.5461 3.9079 1.8287 H 0 0 0 0 0 0 3.6248 3.7762 0.4660 H 0 0 0 0 0 0 -1.8158 2.3148 -3.1057 H 0 0 0 0 0 0 -4.0469 2.9140 -2.1961 H 0 0 0 0 0 0 -4.2342 4.1027 -0.0196 H 0 0 0 0 0 0 -2.1970 4.6993 1.2590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03867064 > -33.7737 > 7.88519e-05 > 1 > ZINC03867064-4633 $$$$ ZINC03867090 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.8730 -2.0101 -2.6918 C 0 0 0 0 0 0 -8.2597 -1.4434 -1.4277 C 0 0 0 0 0 0 -9.0435 -1.3011 -0.2657 C 0 0 0 0 0 0 -8.4738 -0.7752 0.9107 C 0 0 0 0 0 0 -7.1170 -0.3929 0.9252 C 0 0 0 0 0 0 -6.3178 -0.5460 -0.2329 C 0 0 0 0 0 0 -6.9022 -1.0642 -1.4081 C 0 0 0 0 0 0 -4.9511 -0.1651 -0.3000 N 0 0 0 0 0 0 -4.0594 0.0063 0.6939 C 0 0 0 0 0 0 -4.3036 -0.1747 1.8858 O 0 0 0 0 0 0 -2.6467 0.4521 0.2856 C 0 0 2 0 0 0 -1.9625 -0.0345 0.9829 H 0 0 0 0 0 0 -2.5119 1.9684 0.4301 C 0 0 0 0 0 0 -2.9869 2.8480 -0.5708 C 0 0 0 0 0 0 -2.8183 4.2389 -0.4324 C 0 0 0 0 0 0 -2.1781 4.7621 0.7065 C 0 0 0 0 0 0 -1.7106 3.8941 1.7108 C 0 0 0 0 0 0 -1.8782 2.5031 1.5742 C 0 0 0 0 0 0 -2.1554 -0.1003 -1.3903 S 0 0 0 0 0 0 -0.3391 0.0597 -1.4168 C 0 0 0 0 0 0 0.4503 -0.6549 -2.1616 N 0 0 0 0 0 0 -0.4915 1.6819 -0.0976 H 0 0 0 0 0 0 1.8352 -0.4324 -2.0804 C 0 0 0 0 0 0 2.6535 -1.0655 -2.7463 O 0 0 0 0 0 0 2.3301 0.6323 -1.1306 C 0 0 0 0 0 0 1.4712 1.3148 -0.4356 N 0 0 0 0 0 0 0.1553 1.0571 -0.5685 N 0 0 0 0 0 0 3.8011 0.8961 -0.9994 C 0 0 0 0 0 0 -9.3185 -0.6127 2.1577 C 0 0 0 0 0 0 -9.9391 -1.7868 -2.7420 H 0 0 0 0 0 0 -8.4000 -1.5876 -3.5788 H 0 0 0 0 0 0 -8.7474 -3.0928 -2.7174 H 0 0 0 0 0 0 -10.0839 -1.5936 -0.2767 H 0 0 0 0 0 0 -6.7075 0.0234 1.8335 H 0 0 0 0 0 0 -6.3086 -1.1820 -2.3031 H 0 0 0 0 0 0 -4.5675 -0.0707 -1.2276 H 0 0 0 0 0 0 -3.4810 2.4661 -1.4530 H 0 0 0 0 0 0 -3.1824 4.9066 -1.2005 H 0 0 0 0 0 0 -2.0521 5.8302 0.8131 H 0 0 0 0 0 0 -1.2278 4.2970 2.5900 H 0 0 0 0 0 0 -1.5223 1.8492 2.3592 H 0 0 0 0 0 0 4.2224 1.1983 -1.9580 H 0 0 0 0 0 0 4.0008 1.6880 -0.2778 H 0 0 0 0 0 0 4.3227 -0.0019 -0.6687 H 0 0 0 0 0 0 -8.7148 -0.7518 3.0552 H 0 0 0 0 0 0 -9.7553 0.3856 2.1886 H 0 0 0 0 0 0 -10.1269 -1.3439 2.1809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 28 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03867090 > 11_S_19_9_13_12 > 37.9665 > 8.45406e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03867090-4634 $$$$ ZINC03867142 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 11.7137 -0.9292 0.5676 C 0 0 0 0 0 0 10.7909 -1.9614 0.8426 C 0 0 0 0 0 0 9.4021 -1.7133 0.7858 C 0 0 0 0 0 0 8.9189 -0.4308 0.4533 C 0 0 0 0 0 0 9.8698 0.5958 0.1796 C 0 0 0 0 0 0 11.2551 0.3610 0.2330 C 0 0 0 0 0 0 9.0872 1.6990 -0.1043 N 0 0 0 0 0 0 9.3674 2.6327 -0.3511 H 0 0 0 0 0 0 7.8071 1.3167 0.0022 C 0 0 0 0 0 0 7.6224 0.0405 0.3378 N 0 0 0 0 0 0 6.5240 2.4817 -0.2940 S 0 0 0 0 0 0 5.0800 1.4003 -0.0912 C 0 0 0 0 0 0 3.7698 2.1685 -0.3071 C 0 0 0 0 0 0 2.5283 1.2757 -0.1288 C 0 0 0 0 0 0 1.2152 2.0463 -0.2881 C 0 0 0 0 0 0 1.1456 2.9657 -1.1000 O 0 0 0 0 0 0 0.1957 1.6311 0.4840 N 0 0 0 0 0 0 -1.1299 2.1374 0.5767 C 0 0 0 0 0 0 -2.0996 1.3061 1.1737 C 0 0 0 0 0 0 -3.4297 1.7446 1.3162 C 0 0 0 0 0 0 -3.8187 3.0282 0.8752 C 0 0 0 0 0 0 -2.8430 3.8646 0.2889 C 0 0 0 0 0 0 -1.5125 3.4282 0.1424 C 0 0 0 0 0 0 -5.1006 3.4390 1.0167 N 0 0 0 0 0 0 -5.5108 4.8361 1.1687 C 0 0 0 0 0 0 -6.3344 5.3008 -0.0473 C 0 0 0 0 0 0 -7.4647 4.4481 -0.2097 O 0 0 0 0 0 0 -7.0767 3.0944 -0.4302 C 0 0 0 0 0 0 -6.2548 2.5739 0.7668 C 0 0 0 0 0 0 12.7758 -1.1312 0.6141 H 0 0 0 0 0 0 11.1501 -2.9490 1.0984 H 0 0 0 0 0 0 8.6945 -2.5001 0.9951 H 0 0 0 0 0 0 11.9594 1.1515 0.0222 H 0 0 0 0 0 0 5.1047 0.9676 0.9098 H 0 0 0 0 0 0 5.1564 0.5755 -0.8011 H 0 0 0 0 0 0 3.7694 2.6035 -1.3081 H 0 0 0 0 0 0 3.7209 3.0072 0.3891 H 0 0 0 0 0 0 2.5590 0.8054 0.8545 H 0 0 0 0 0 0 2.5412 0.4724 -0.8660 H 0 0 0 0 0 0 0.3893 0.8197 1.0475 H 0 0 0 0 0 0 -1.8366 0.3204 1.5272 H 0 0 0 0 0 0 -4.1457 1.0890 1.7881 H 0 0 0 0 0 0 -3.1010 4.8472 -0.0744 H 0 0 0 0 0 0 -0.8028 4.1077 -0.3047 H 0 0 0 0 0 0 -6.1197 4.9210 2.0698 H 0 0 0 0 0 0 -4.6563 5.4939 1.3268 H 0 0 0 0 0 0 -5.7260 5.2991 -0.9533 H 0 0 0 0 0 0 -6.6811 6.3234 0.1022 H 0 0 0 0 0 0 -6.5015 3.0176 -1.3545 H 0 0 0 0 0 0 -7.9720 2.4869 -0.5631 H 0 0 0 0 0 0 -5.9502 1.5473 0.5640 H 0 0 0 0 0 0 -6.8784 2.5454 1.6613 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03867142 > -3.33453 > 6.52405e-05 > 1 > ZINC03867142-4635 $$$$ ZINC03867142 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 11.9921 -0.8604 0.0450 C 0 0 0 0 0 0 11.1881 -1.9656 0.3961 C 0 0 0 0 0 0 9.7866 -1.8473 0.5235 C 0 0 0 0 0 0 9.2437 -0.5875 0.2853 C 0 0 0 0 0 0 10.0489 0.5182 -0.0660 C 0 0 0 0 0 0 11.4308 0.4129 -0.1944 C 0 0 0 0 0 0 9.1861 1.5992 -0.2263 N 0 0 0 0 0 0 9.4282 2.5497 -0.4778 H 0 0 0 0 0 0 7.9114 1.1975 0.0103 C 0 0 0 0 0 0 6.5040 2.2469 -0.0814 S 0 0 0 0 0 0 5.0302 1.2639 0.3161 C 0 0 0 0 0 0 3.7702 2.1372 0.2729 C 0 0 0 0 0 0 2.4734 1.3681 0.5988 C 0 0 0 0 0 0 1.2240 2.2561 0.5504 C 0 0 0 0 0 0 1.3473 3.4665 0.3826 O 0 0 0 0 0 0 0.0493 1.6234 0.7156 N 0 0 0 0 0 0 -1.2684 2.1597 0.7167 C 0 0 0 0 0 0 -2.2896 1.3641 1.2759 C 0 0 0 0 0 0 -3.6217 1.8188 1.2980 C 0 0 0 0 0 0 -3.9648 3.0770 0.7572 C 0 0 0 0 0 0 -2.9429 3.8674 0.1866 C 0 0 0 0 0 0 -1.6100 3.4149 0.1603 C 0 0 0 0 0 0 -5.2474 3.5072 0.7837 N 0 0 0 0 0 0 -5.6491 4.9131 0.8641 C 0 0 0 0 0 0 -6.4625 5.3244 -0.3774 C 0 0 0 0 0 0 -7.5957 4.4708 -0.5076 O 0 0 0 0 0 0 -7.2145 3.1070 -0.6641 C 0 0 0 0 0 0 -6.4028 2.6359 0.5600 C 0 0 0 0 0 0 13.0643 -0.9957 -0.0418 H 0 0 0 0 0 0 11.6615 -2.9251 0.5710 H 0 0 0 0 0 0 9.1889 -2.7078 0.7938 H 0 0 0 0 0 0 12.0636 1.2490 -0.4626 H 0 0 0 0 0 0 5.1484 0.8281 1.3088 H 0 0 0 0 0 0 4.9434 0.4450 -0.3990 H 0 0 0 0 0 0 3.6790 2.5933 -0.7148 H 0 0 0 0 0 0 3.8839 2.9657 0.9750 H 0 0 0 0 0 0 2.5417 0.9298 1.5949 H 0 0 0 0 0 0 2.3422 0.5485 -0.1084 H 0 0 0 0 0 0 0.1077 0.6379 0.9110 H 0 0 0 0 0 0 -2.0652 0.3995 1.7058 H 0 0 0 0 0 0 -4.3766 1.1972 1.7554 H 0 0 0 0 0 0 -3.1686 4.8234 -0.2602 H 0 0 0 0 0 0 -0.8711 4.0501 -0.3036 H 0 0 0 0 0 0 -6.2635 5.0453 1.7559 H 0 0 0 0 0 0 -4.7930 5.5745 0.9952 H 0 0 0 0 0 0 -5.8484 5.2779 -1.2783 H 0 0 0 0 0 0 -6.8052 6.3545 -0.2778 H 0 0 0 0 0 0 -6.6347 2.9855 -1.5805 H 0 0 0 0 0 0 -8.1127 2.4992 -0.7750 H 0 0 0 0 0 0 -6.0992 1.6012 0.4016 H 0 0 0 0 0 0 -7.0337 2.6464 1.4499 H 0 0 0 0 0 0 7.9287 -0.1260 0.3219 N 0 3 0 0 0 0 7.1036 -0.6658 0.5419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 52 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03867142 > 33.9454 > 7.57324e-05 > 1 > ZINC03867142-4636 $$$$ ZINC03867160 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.6401 4.0213 -0.7241 C 0 0 0 0 0 0 -1.3221 3.2945 -0.5552 C 0 0 0 0 0 0 -1.2867 1.8857 -0.5251 C 0 0 0 0 0 0 -0.0603 1.2117 -0.3640 C 0 0 0 0 0 0 1.1414 1.9368 -0.2298 C 0 0 0 0 0 0 1.1017 3.3490 -0.2585 C 0 0 0 0 0 0 -0.1238 4.0241 -0.4196 C 0 0 0 0 0 0 2.2941 1.2548 -0.0798 N 0 0 0 0 0 0 3.4957 1.8169 0.0344 N 0 0 0 0 0 0 4.5715 1.0968 0.1297 C 0 0 0 0 0 0 5.9194 1.7390 0.2904 C 0 0 0 0 0 0 6.1462 2.9482 0.3895 O 0 0 0 0 0 0 6.8993 0.6522 0.3401 C 0 0 0 0 0 0 6.2032 -0.5039 0.2740 C 0 0 0 0 0 0 4.8402 -0.2755 0.1251 N 0 0 0 0 0 0 3.8548 -1.3379 -0.0701 C 0 0 0 0 0 0 3.3955 -1.4515 -1.5378 C 0 0 1 0 0 0 3.1219 -0.4732 -1.9363 H 0 0 0 0 0 0 4.4535 -2.0867 -2.4481 C 0 0 0 0 0 0 2.2441 -2.2641 -1.5586 O 0 0 0 0 0 0 6.7877 -1.7628 0.3279 N 0 0 0 0 0 0 8.3340 0.8125 0.5733 C 0 0 0 0 0 0 9.1122 1.5256 -0.2522 N 0 0 0 0 0 0 10.4230 1.5060 0.2101 C 0 0 0 0 0 0 11.5308 2.1559 -0.3728 C 0 0 0 0 0 0 12.8195 2.0522 0.1869 C 0 0 0 0 0 0 13.0229 1.2845 1.3495 C 0 0 0 0 0 0 11.9378 0.6215 1.9538 C 0 0 0 0 0 0 10.6543 0.7326 1.3873 C 0 0 0 0 0 0 9.1409 0.0132 1.9307 S 0 0 0 0 0 0 -2.4983 4.9651 -1.2514 H 0 0 0 0 0 0 -3.3472 3.4199 -1.2961 H 0 0 0 0 0 0 -3.0788 4.2346 0.2508 H 0 0 0 0 0 0 -2.1984 1.3150 -0.6238 H 0 0 0 0 0 0 -0.0522 0.1319 -0.3440 H 0 0 0 0 0 0 2.0117 3.9225 -0.1557 H 0 0 0 0 0 0 -0.1343 5.1040 -0.4367 H 0 0 0 0 0 0 2.1986 0.2485 -0.0578 H 0 0 0 0 0 0 4.2437 -2.2972 0.2700 H 0 0 0 0 0 0 3.0075 -1.1499 0.5895 H 0 0 0 0 0 0 5.3622 -1.4840 -2.4684 H 0 0 0 0 0 0 4.7267 -3.0858 -2.1073 H 0 0 0 0 0 0 4.0976 -2.1690 -3.4753 H 0 0 0 0 0 0 1.8813 -2.2575 -2.4333 H 0 0 0 0 0 0 7.7862 -1.8912 0.4306 H 0 0 0 0 0 0 6.2445 -2.6137 0.2812 H 0 0 0 0 0 0 11.3706 2.7456 -1.2623 H 0 0 0 0 0 0 13.6517 2.5639 -0.2765 H 0 0 0 0 0 0 14.0135 1.2085 1.7786 H 0 0 0 0 0 0 12.0831 0.0333 2.8480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03867160 > 17_R_20_16_19_18 > 61.6175 > 6.91991e-05 > 1 > 17_R_20_16_19_18 > 17_R_20_16_19_18 > ZINC03867160-4637 $$$$ ZINC03867161 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.1993 10.6066 -2.3362 C 0 0 0 0 0 0 3.3994 9.4245 -1.8295 C 0 0 0 0 0 0 2.0431 9.5818 -1.4796 C 0 0 0 0 0 0 1.3023 8.4818 -1.0048 C 0 0 0 0 0 0 1.9075 7.2149 -0.8730 C 0 0 0 0 0 0 3.2682 7.0623 -1.2230 C 0 0 0 0 0 0 4.0101 8.1612 -1.6978 C 0 0 0 0 0 0 1.1656 6.1845 -0.4187 N 0 0 0 0 0 0 1.6395 4.9631 -0.1858 N 0 0 0 0 0 0 0.8629 4.0018 0.2107 C 0 0 0 0 0 0 1.4010 2.6199 0.4567 C 0 0 0 0 0 0 2.5881 2.2825 0.4265 O 0 0 0 0 0 0 0.2480 1.7671 0.7564 C 0 0 0 0 0 0 -0.8346 2.5739 0.7685 C 0 0 0 0 0 0 -0.5025 3.8899 0.4810 N 0 0 0 0 0 0 -1.4956 4.9624 0.4625 C 0 0 0 0 0 0 -2.0607 5.1866 -0.9511 C 0 0 2 0 0 0 -1.2717 5.0875 -1.7001 H 0 0 0 0 0 0 -2.7239 6.5603 -1.0966 C 0 0 0 0 0 0 -3.0594 4.2095 -1.1754 O 0 0 0 0 0 0 -2.1349 2.1435 0.9848 N 0 0 0 0 0 0 0.2988 0.3448 1.0919 C 0 0 0 0 0 0 0.8343 -0.5624 0.2635 N 0 0 0 0 0 0 0.7433 -1.8262 0.8353 C 0 0 0 0 0 0 1.2131 -3.0357 0.2821 C 0 0 0 0 0 0 1.0525 -4.2618 0.9572 C 0 0 0 0 0 0 0.4085 -4.2977 2.2088 C 0 0 0 0 0 0 -0.0738 -3.1078 2.7863 C 0 0 0 0 0 0 0.0931 -1.8882 2.1042 C 0 0 0 0 0 0 -0.4108 -0.2721 2.5912 S 0 0 0 0 0 0 4.6866 11.1148 -1.5038 H 0 0 0 0 0 0 4.9679 10.2829 -3.0386 H 0 0 0 0 0 0 3.5565 11.3229 -2.8485 H 0 0 0 0 0 0 1.5656 10.5462 -1.5717 H 0 0 0 0 0 0 0.2657 8.6246 -0.7410 H 0 0 0 0 0 0 3.7518 6.1007 -1.1284 H 0 0 0 0 0 0 5.0495 8.0247 -1.9578 H 0 0 0 0 0 0 0.2067 6.4003 -0.1995 H 0 0 0 0 0 0 -2.2999 4.7558 1.1702 H 0 0 0 0 0 0 -1.0402 5.8725 0.8500 H 0 0 0 0 0 0 -2.0028 7.3623 -0.9367 H 0 0 0 0 0 0 -3.1430 6.6969 -2.0940 H 0 0 0 0 0 0 -3.5308 6.6921 -0.3743 H 0 0 0 0 0 0 -3.2969 4.2273 -2.0923 H 0 0 0 0 0 0 -2.3390 1.1548 0.9439 H 0 0 0 0 0 0 -2.8547 2.7109 0.5426 H 0 0 0 0 0 0 1.7082 -3.0037 -0.6762 H 0 0 0 0 0 0 1.4253 -5.1747 0.5138 H 0 0 0 0 0 0 0.2878 -5.2405 2.7261 H 0 0 0 0 0 0 -0.5668 -3.1236 3.7472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03867161 > 17_S_20_16_19_18 > 63.7479 > 9.25103e-05 > 1 > 17_S_20_16_19_18 > 17_S_20_16_19_18 > ZINC03867161-4638 $$$$ ZINC03867293 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2094 0.2110 6.1808 C 0 0 0 0 0 0 1.0845 0.7981 6.7964 C 0 0 0 0 0 0 0.0604 1.3642 6.0114 C 0 0 0 0 0 0 0.1834 1.3349 4.6072 C 0 0 0 0 0 0 1.3188 0.7512 3.9664 C 0 0 0 0 0 0 2.3253 0.1875 4.7751 C 0 0 0 0 0 0 1.2083 0.8324 2.5934 N 0 0 0 0 0 0 0.0603 1.4690 2.4396 C 0 0 0 0 0 0 -0.6315 1.7700 3.5636 N 0 0 0 0 0 0 -1.9323 2.4095 3.6893 C 0 0 0 0 0 0 -3.2987 0.5783 2.6895 C 0 0 0 0 0 0 -4.3070 -0.5363 3.0065 C 0 0 0 0 0 0 -5.4887 -0.0075 3.6878 N 0 0 0 0 0 0 -5.2023 0.7934 4.8767 C 0 0 0 0 0 0 -4.1826 1.9042 4.5661 C 0 0 0 0 0 0 -6.7536 -0.2702 3.2703 C 0 0 0 0 0 0 -7.7895 -0.4936 4.2074 C 0 0 0 0 0 0 -9.1033 -0.7631 3.7756 C 0 0 0 0 0 0 -9.3992 -0.8093 2.4006 C 0 0 0 0 0 0 -8.3785 -0.5867 1.4591 C 0 0 0 0 0 0 -7.0649 -0.3202 1.8912 C 0 0 0 0 0 0 -8.7325 -0.6327 -0.2276 Cl 0 0 0 0 0 0 -0.4797 1.7550 1.2027 N 0 0 0 0 0 0 -0.1690 1.3008 -0.1359 C 0 0 0 0 0 0 -1.4545 0.7268 -0.7427 C 0 0 0 0 0 0 -2.5144 1.6406 -0.4765 O 0 0 0 0 0 0 2.9946 -0.2189 6.7904 H 0 0 0 0 0 0 1.0223 0.8166 7.8780 H 0 0 0 0 0 0 -0.7790 1.8257 6.5069 H 0 0 0 0 0 0 3.1906 -0.2589 4.3057 H 0 0 0 0 0 0 -1.8819 3.0947 4.5373 H 0 0 0 0 0 0 -2.1553 3.0150 2.8091 H 0 0 0 0 0 0 -3.7131 1.2413 1.9280 H 0 0 0 0 0 0 -2.4060 0.1228 2.2611 H 0 0 0 0 0 0 -3.8457 -1.2847 3.6535 H 0 0 0 0 0 0 -4.5690 -1.0714 2.0925 H 0 0 0 0 0 0 -4.8311 0.1360 5.6652 H 0 0 0 0 0 0 -6.1130 1.2545 5.2641 H 0 0 0 0 0 0 -3.9193 2.4180 5.4922 H 0 0 0 0 0 0 -4.6428 2.6485 3.9129 H 0 0 0 0 0 0 -7.5911 -0.4833 5.2690 H 0 0 0 0 0 0 -9.8860 -0.9400 4.4996 H 0 0 0 0 0 0 -10.4063 -1.0160 2.0664 H 0 0 0 0 0 0 -6.3124 -0.1381 1.1398 H 0 0 0 0 0 0 -1.3773 2.2152 1.1408 H 0 0 0 0 0 0 0.6250 0.5513 -0.1168 H 0 0 0 0 0 0 0.1981 2.1439 -0.7230 H 0 0 0 0 0 0 -1.3453 0.5569 -1.8157 H 0 0 0 0 0 0 -1.6888 -0.2376 -0.2889 H 0 0 0 0 0 0 -2.5581 2.2460 -1.2077 H 0 0 0 0 0 0 -2.9637 1.3598 3.9122 N 0 3 0 0 0 0 -2.5827 0.6935 4.5682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867293 > 22.3083 > 6.64307e-05 > 1 > ZINC03867293-4639 $$$$ ZINC03867293 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4370 0.4939 6.1234 C 0 0 0 0 0 0 1.3191 1.1432 6.6870 C 0 0 0 0 0 0 0.1983 1.5059 5.9064 C 0 0 0 0 0 0 0.2470 1.1933 4.5447 C 0 0 0 0 0 0 1.3832 0.5500 3.9784 C 0 0 0 0 0 0 2.4873 0.1842 4.7470 C 0 0 0 0 0 0 -0.0767 0.9436 2.3385 C 0 0 0 0 0 0 -0.6590 1.3902 3.4836 N 0 0 0 0 0 0 -1.9489 2.0926 3.6942 C 0 0 0 0 0 0 -3.3999 0.2219 2.8725 C 0 0 0 0 0 0 -4.5193 -0.7541 3.2687 C 0 0 0 0 0 0 -5.6831 -0.0452 3.7963 N 0 0 0 0 0 0 -5.3955 0.8932 4.8784 C 0 0 0 0 0 0 -4.2661 1.8621 4.4858 C 0 0 0 0 0 0 -6.9481 -0.3011 3.3714 C 0 0 0 0 0 0 -8.0277 -0.3220 4.2858 C 0 0 0 0 0 0 -9.3394 -0.5842 3.8430 C 0 0 0 0 0 0 -9.5902 -0.8258 2.4795 C 0 0 0 0 0 0 -8.5261 -0.8053 1.5606 C 0 0 0 0 0 0 -7.2151 -0.5461 2.0041 C 0 0 0 0 0 0 -8.8193 -1.0907 -0.1138 Cl 0 0 0 0 0 0 -0.6515 0.9799 1.1364 N 0 0 0 0 0 0 0.0183 1.1193 -0.1419 C 0 0 0 0 0 0 -1.0203 1.6601 -1.1396 C 0 0 0 0 0 0 -1.8878 2.5540 -0.4407 O 0 0 0 0 0 0 3.2778 0.2375 6.7625 H 0 0 0 0 0 0 1.3320 1.3736 7.7477 H 0 0 0 0 0 0 -0.6231 2.0215 6.3838 H 0 0 0 0 0 0 3.3610 -0.3052 4.3317 H 0 0 0 0 0 0 -1.8206 2.8186 4.4987 H 0 0 0 0 0 0 -2.1765 2.6692 2.7942 H 0 0 0 0 0 0 -3.7068 0.8009 1.9989 H 0 0 0 0 0 0 -2.5322 -0.3660 2.5755 H 0 0 0 0 0 0 -4.1645 -1.4427 4.0378 H 0 0 0 0 0 0 -4.7802 -1.3869 2.4188 H 0 0 0 0 0 0 -5.1339 0.3304 5.7764 H 0 0 0 0 0 0 -6.2835 1.4771 5.1300 H 0 0 0 0 0 0 -4.0157 2.4853 5.3460 H 0 0 0 0 0 0 -4.6268 2.5373 3.7066 H 0 0 0 0 0 0 -7.8695 -0.1585 5.3416 H 0 0 0 0 0 0 -10.1570 -0.6053 4.5500 H 0 0 0 0 0 0 -10.5962 -1.0271 2.1375 H 0 0 0 0 0 0 -6.4301 -0.5225 1.2650 H 0 0 0 0 0 0 -1.4725 1.5773 0.9990 H 0 0 0 0 0 0 0.4360 0.1719 -0.4875 H 0 0 0 0 0 0 0.8407 1.8311 -0.0457 H 0 0 0 0 0 0 -0.5302 2.1647 -1.9754 H 0 0 0 0 0 0 -1.6147 0.8467 -1.5613 H 0 0 0 0 0 0 -2.3733 3.0496 -1.0934 H 0 0 0 0 0 0 -3.0590 1.1399 3.9959 N 0 3 0 0 0 0 -2.7885 0.5421 4.7619 H 0 0 0 0 0 0 1.1326 0.4058 2.6107 N 0 3 0 0 0 0 1.7339 -0.0089 1.9095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 52 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 52 2 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03867293 > 121.226 > 6.05424e-05 > 1 > ZINC03867293-4640 $$$$ ZINC03867299 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.9269 -7.5440 -0.5674 C 0 0 0 0 0 0 -9.2538 -6.2033 -0.3354 C 0 0 0 0 0 0 -8.0697 -6.1467 0.4282 C 0 0 0 0 0 0 -7.4252 -4.9170 0.6565 C 0 0 0 0 0 0 -7.9547 -3.7258 0.1185 C 0 0 0 0 0 0 -9.1428 -3.7812 -0.6391 C 0 0 0 0 0 0 -9.7948 -5.0111 -0.8722 C 0 0 0 0 0 0 -11.0684 -5.0355 -1.6988 C 0 0 0 0 0 0 -7.3709 -2.5312 0.3294 N 0 0 0 0 0 0 -6.0554 -2.1048 0.4748 C 0 0 0 0 0 0 -4.9849 -2.9050 0.5024 N 0 0 0 0 0 0 -3.8045 -2.1934 0.6607 N 0 0 0 0 0 0 -4.0158 -0.8750 0.7447 C 0 0 0 0 0 0 -5.7031 -0.3925 0.6356 S 0 0 0 0 0 0 -2.7542 0.3412 0.9483 S 0 0 0 0 0 0 -1.2872 -0.7493 0.9838 C 0 0 0 0 0 0 0.0545 -0.0578 1.1516 C 0 0 0 0 0 0 1.1515 -0.7527 1.1786 N 0 0 0 0 0 0 -0.9227 1.7732 1.2329 H 0 0 0 0 0 0 2.3612 -0.0619 1.3359 C 0 0 0 0 0 0 3.4521 -0.6300 1.3734 O 0 0 0 0 0 0 2.3192 1.4515 1.4650 C 0 0 0 0 0 0 3.4919 2.2212 1.6263 C 0 0 0 0 0 0 3.4039 3.6235 1.7420 C 0 0 0 0 0 0 2.1476 4.2614 1.6973 C 0 0 0 0 0 0 0.9720 3.5017 1.5366 C 0 0 0 0 0 0 1.0633 2.1002 1.4213 C 0 0 0 0 0 0 -0.0181 1.3221 1.2666 N 0 0 0 0 0 0 -10.9387 -7.5390 -0.1619 H 0 0 0 0 0 0 -9.9798 -7.7653 -1.6335 H 0 0 0 0 0 0 -9.3782 -8.3536 -0.0856 H 0 0 0 0 0 0 -7.6445 -7.0469 0.8469 H 0 0 0 0 0 0 -6.5239 -4.9027 1.2513 H 0 0 0 0 0 0 -9.5599 -2.8759 -1.0546 H 0 0 0 0 0 0 -11.8965 -5.4339 -1.1123 H 0 0 0 0 0 0 -11.3471 -4.0364 -2.0344 H 0 0 0 0 0 0 -10.9370 -5.6598 -2.5828 H 0 0 0 0 0 0 -8.0054 -1.7598 0.2025 H 0 0 0 0 0 0 -1.2598 -1.3282 0.0594 H 0 0 0 0 0 0 -1.4050 -1.4673 1.7968 H 0 0 0 0 0 0 4.4590 1.7403 1.6616 H 0 0 0 0 0 0 4.3031 4.2100 1.8654 H 0 0 0 0 0 0 2.0868 5.3363 1.7865 H 0 0 0 0 0 0 0.0153 4.0021 1.5039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03867299 > -20.8803 > 0.000112893 > 1 > ZINC03867299-4641 $$$$ ZINC03867313 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5835 6.1682 0.3987 C 0 0 0 0 0 0 -2.1155 6.2489 0.8261 C 0 0 0 0 0 0 -1.3532 5.0613 1.0427 C 0 0 0 0 0 0 0.0136 5.1611 1.3894 C 0 0 0 0 0 0 0.6352 6.4133 1.5139 C 0 0 0 0 0 0 -0.1153 7.5828 1.3154 C 0 0 0 0 0 0 -1.4876 7.5199 0.9904 C 0 0 0 0 0 0 -2.2168 8.7951 0.8375 N 0 3 0 0 0 0 -1.6694 9.6857 0.1954 O 0 0 0 0 0 0 -3.3084 8.9160 1.3839 O 0 5 0 0 0 0 -1.9594 3.6875 0.9620 C 0 0 0 0 0 0 -3.0320 3.4125 1.4985 O 0 0 0 0 0 0 -1.2559 2.8024 0.2488 N 0 0 0 0 0 0 -1.4510 1.3622 0.3270 C 0 0 1 0 0 0 -2.5176 1.1438 0.2416 H 0 0 0 0 0 0 -0.7176 0.6182 -0.8034 C 0 0 0 0 0 0 -1.2393 0.9690 -2.2045 C 0 0 0 0 0 0 -0.3680 0.0267 -3.4838 S 0 0 0 0 0 0 -1.1985 0.6594 -4.9656 C 0 0 0 0 0 0 -0.9889 0.9497 1.6930 C 0 0 0 0 0 0 -1.8617 0.6525 2.6695 N 0 0 0 0 0 0 -2.8633 0.7134 2.5722 H 0 0 0 0 0 0 -1.1239 0.4167 3.8145 C 0 0 0 0 0 0 -1.4492 0.0641 5.1355 C 0 0 0 0 0 0 -0.4093 -0.0918 6.0743 C 0 0 0 0 0 0 0.9330 0.1084 5.6861 C 0 0 0 0 0 0 1.2470 0.4685 4.3573 C 0 0 0 0 0 0 0.2242 0.6288 3.4008 C 0 0 0 0 0 0 0.2909 0.9862 2.0648 N 0 0 0 0 0 0 -4.2283 6.1356 1.2778 H 0 0 0 0 0 0 -3.8812 7.0197 -0.2124 H 0 0 0 0 0 0 -3.7922 5.2884 -0.2089 H 0 0 0 0 0 0 0.5941 4.2683 1.5835 H 0 0 0 0 0 0 1.6808 6.4772 1.7807 H 0 0 0 0 0 0 0.3597 8.5470 1.4292 H 0 0 0 0 0 0 -0.3668 3.1163 -0.1037 H 0 0 0 0 0 0 -0.8263 -0.4554 -0.6434 H 0 0 0 0 0 0 0.3531 0.8204 -0.7471 H 0 0 0 0 0 0 -2.3064 0.7547 -2.2745 H 0 0 0 0 0 0 -1.1106 2.0328 -2.4064 H 0 0 0 0 0 0 -2.2672 0.4476 -4.9269 H 0 0 0 0 0 0 -1.0583 1.7369 -5.0539 H 0 0 0 0 0 0 -0.7865 0.1855 -5.8568 H 0 0 0 0 0 0 -2.4769 -0.0848 5.4296 H 0 0 0 0 0 0 -0.6389 -0.3641 7.0960 H 0 0 0 0 0 0 1.7259 -0.0120 6.4116 H 0 0 0 0 0 0 2.2706 0.6263 4.0570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867313 > 14_S_13_20_16_15 > -17.0255 > 7.98696e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03867313-4642 $$$$ ZINC03867313 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9259 5.3931 -0.7471 C 0 0 0 0 0 0 -2.0174 6.0387 0.3060 C 0 0 0 0 0 0 -1.5786 5.3307 1.4694 C 0 0 0 0 0 0 -0.8159 6.0003 2.4500 C 0 0 0 0 0 0 -0.4312 7.3384 2.2757 C 0 0 0 0 0 0 -0.8209 8.0252 1.1160 C 0 0 0 0 0 0 -1.6203 7.4008 0.1349 C 0 0 0 0 0 0 -2.0003 8.2021 -1.0474 N 0 3 0 0 0 0 -1.1127 8.8442 -1.5971 O 0 0 0 0 0 0 -3.1712 8.1990 -1.4098 O 0 5 0 0 0 0 -1.8899 3.8856 1.7225 C 0 0 0 0 0 0 -2.4467 3.5171 2.7558 O 0 0 0 0 0 0 -1.4530 3.0372 0.7832 N 0 0 0 0 0 0 -1.5252 1.5736 0.7813 C 0 0 1 0 0 0 -2.5882 1.3223 0.7711 H 0 0 0 0 0 0 -0.9079 1.0144 -0.5178 C 0 0 0 0 0 0 -1.5812 1.5068 -1.8089 C 0 0 0 0 0 0 -0.7898 0.7481 -3.2469 S 0 0 0 0 0 0 -1.7722 1.4757 -4.5877 C 0 0 0 0 0 0 -0.9450 0.9098 2.0132 C 0 0 0 0 0 0 -1.2802 1.1812 3.3030 N 0 0 0 0 0 0 -1.9300 1.9398 3.5308 H 0 0 0 0 0 0 -0.5567 0.3761 4.1738 C 0 0 0 0 0 0 -0.5461 0.2905 5.5619 C 0 0 0 0 0 0 0.3326 -0.6586 6.1283 C 0 0 0 0 0 0 1.1558 -1.4725 5.3210 C 0 0 0 0 0 0 1.1374 -1.3721 3.9121 C 0 0 0 0 0 0 0.2669 -0.4332 3.3666 C 0 0 0 0 0 0 -3.8951 5.8937 -0.7511 H 0 0 0 0 0 0 -2.4923 5.4977 -1.7427 H 0 0 0 0 0 0 -3.1456 4.3401 -0.5972 H 0 0 0 0 0 0 -0.5062 5.4797 3.3460 H 0 0 0 0 0 0 0.1637 7.8389 3.0273 H 0 0 0 0 0 0 -0.5204 9.0550 0.9793 H 0 0 0 0 0 0 -0.9761 3.4775 0.0097 H 0 0 0 0 0 0 -0.9850 -0.0743 -0.5119 H 0 0 0 0 0 0 0.1575 1.2482 -0.5564 H 0 0 0 0 0 0 -2.6418 1.2508 -1.8128 H 0 0 0 0 0 0 -1.5084 2.5904 -1.9082 H 0 0 0 0 0 0 -2.8236 1.2045 -4.4884 H 0 0 0 0 0 0 -1.6895 2.5628 -4.5829 H 0 0 0 0 0 0 -1.4166 1.1117 -5.5523 H 0 0 0 0 0 0 -1.1730 0.9087 6.1908 H 0 0 0 0 0 0 0.3778 -0.7667 7.2058 H 0 0 0 0 0 0 1.8159 -2.1885 5.7968 H 0 0 0 0 0 0 1.7772 -2.0031 3.3100 H 0 0 0 0 0 0 0.0032 -0.0733 2.0459 N 0 3 0 0 0 0 0.4369 -0.4701 1.2212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 47 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 47 48 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03867313 > 14_S_13_20_16_15 > 19.3196 > 8.81903e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC03867313-4643 $$$$ ZINC03867314 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4767 4.2089 -1.4431 C 0 0 0 0 0 0 1.4602 3.1912 -0.8579 C 0 0 0 0 0 0 0.9973 1.9067 -0.4415 C 0 0 0 0 0 0 1.9194 0.9557 0.0523 C 0 0 0 0 0 0 3.2859 1.2608 0.1500 C 0 0 0 0 0 0 3.7416 2.5309 -0.2367 C 0 0 0 0 0 0 2.8462 3.5046 -0.7275 C 0 0 0 0 0 0 3.4018 4.8237 -1.0779 N 0 3 0 0 0 0 4.3344 4.8522 -1.8736 O 0 0 0 0 0 0 2.9389 5.8126 -0.5184 O 0 5 0 0 0 0 -0.4484 1.5008 -0.5297 C 0 0 0 0 0 0 -1.1186 1.6606 -1.5487 O 0 0 0 0 0 0 -0.9462 0.9655 0.5894 N 0 0 0 0 0 0 -2.1718 0.1821 0.6372 C 0 0 2 0 0 0 -2.9585 0.7228 0.1067 H 0 0 0 0 0 0 -2.6455 -0.0600 2.0814 C 0 0 0 0 0 0 -3.0186 1.2301 2.8263 C 0 0 0 0 0 0 -3.6140 0.8723 4.5001 S 0 0 0 0 0 0 -3.9505 2.5551 5.0837 C 0 0 0 0 0 0 -1.8859 -1.0908 -0.1032 C 0 0 0 0 0 0 -2.3727 -1.3118 -1.3352 N 0 0 0 0 0 0 -2.9247 -0.6473 -1.8546 H 0 0 0 0 0 0 -1.8483 -2.5153 -1.7681 C 0 0 0 0 0 0 -1.9788 -3.2761 -2.9426 C 0 0 0 0 0 0 -1.2712 -4.4906 -3.0492 C 0 0 0 0 0 0 -0.4450 -4.9257 -1.9906 C 0 0 0 0 0 0 -0.3172 -4.1498 -0.8179 C 0 0 0 0 0 0 -1.0161 -2.9326 -0.6879 C 0 0 0 0 0 0 -1.0339 -2.0123 0.3464 N 0 0 0 0 0 0 -0.2997 4.4505 -0.7168 H 0 0 0 0 0 0 0.9312 5.1456 -1.7568 H 0 0 0 0 0 0 -0.0031 3.8020 -2.3334 H 0 0 0 0 0 0 1.5816 -0.0320 0.3394 H 0 0 0 0 0 0 3.9831 0.5219 0.5194 H 0 0 0 0 0 0 4.7921 2.7711 -0.1547 H 0 0 0 0 0 0 -0.2970 0.8292 1.3466 H 0 0 0 0 0 0 -3.5139 -0.7199 2.0587 H 0 0 0 0 0 0 -1.8772 -0.5984 2.6385 H 0 0 0 0 0 0 -2.1570 1.8947 2.8973 H 0 0 0 0 0 0 -3.7965 1.7682 2.2834 H 0 0 0 0 0 0 -3.0408 3.1557 5.0694 H 0 0 0 0 0 0 -4.6982 3.0377 4.4541 H 0 0 0 0 0 0 -4.3281 2.5283 6.1061 H 0 0 0 0 0 0 -2.6088 -2.9388 -3.7513 H 0 0 0 0 0 0 -1.3592 -5.0913 -3.9448 H 0 0 0 0 0 0 0.0958 -5.8581 -2.0794 H 0 0 0 0 0 0 0.3155 -4.4763 -0.0080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867314 > 14_R_13_20_16_15 > -16.3806 > 5.31632e-05 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC03867314-4644 $$$$ ZINC03867314 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0262 3.9242 0.2815 C 0 0 0 0 0 0 1.2864 3.2471 -0.2662 C 0 0 0 0 0 0 1.2186 2.0040 -0.9686 C 0 0 0 0 0 0 2.3775 1.4895 -1.5885 C 0 0 0 0 0 0 3.6083 2.1562 -1.4831 C 0 0 0 0 0 0 3.6916 3.3461 -0.7435 C 0 0 0 0 0 0 2.5497 3.8981 -0.1242 C 0 0 0 0 0 0 2.7197 5.1402 0.6586 N 0 3 0 0 0 0 3.4472 6.0103 0.1944 O 0 0 0 0 0 0 2.1515 5.2224 1.7432 O 0 5 0 0 0 0 -0.0455 1.2051 -1.1032 C 0 0 0 0 0 0 -0.4170 0.7676 -2.1917 O 0 0 0 0 0 0 -0.6862 0.9469 0.0446 N 0 0 0 0 0 0 -1.8754 0.1146 0.2514 C 0 0 2 0 0 0 -2.6870 0.6073 -0.2886 H 0 0 0 0 0 0 -2.2614 0.0971 1.7457 C 0 0 0 0 0 0 -2.5651 1.4782 2.3467 C 0 0 0 0 0 0 -3.0580 1.3045 4.0778 S 0 0 0 0 0 0 -3.3305 3.0432 4.5195 C 0 0 0 0 0 0 -1.7770 -1.2862 -0.3181 C 0 0 0 0 0 0 -1.4624 -1.6111 -1.6008 N 0 0 0 0 0 0 -1.1891 -0.8901 -2.2753 H 0 0 0 0 0 0 -1.4754 -2.9897 -1.7715 C 0 0 0 0 0 0 -1.2178 -3.7871 -2.8814 C 0 0 0 0 0 0 -1.3237 -5.1825 -2.6934 C 0 0 0 0 0 0 -1.6708 -5.7317 -1.4405 C 0 0 0 0 0 0 -1.9259 -4.9097 -0.3204 C 0 0 0 0 0 0 -1.8185 -3.5364 -0.5192 C 0 0 0 0 0 0 -0.0998 3.7038 1.3416 H 0 0 0 0 0 0 0.0885 5.0079 0.1727 H 0 0 0 0 0 0 -0.8801 3.6371 -0.2504 H 0 0 0 0 0 0 2.3284 0.5674 -2.1516 H 0 0 0 0 0 0 4.4909 1.7526 -1.9600 H 0 0 0 0 0 0 4.6442 3.8494 -0.6491 H 0 0 0 0 0 0 -0.2475 1.3382 0.8656 H 0 0 0 0 0 0 -3.1579 -0.5115 1.8763 H 0 0 0 0 0 0 -1.4744 -0.3831 2.3300 H 0 0 0 0 0 0 -1.6930 2.1303 2.3027 H 0 0 0 0 0 0 -3.3688 1.9714 1.7976 H 0 0 0 0 0 0 -2.4151 3.6225 4.3957 H 0 0 0 0 0 0 -4.1097 3.4833 3.8967 H 0 0 0 0 0 0 -3.6435 3.1201 5.5614 H 0 0 0 0 0 0 -0.9514 -3.3774 -3.8468 H 0 0 0 0 0 0 -1.1351 -5.8486 -3.5274 H 0 0 0 0 0 0 -1.7411 -6.8086 -1.3397 H 0 0 0 0 0 0 -2.1886 -5.3489 0.6325 H 0 0 0 0 0 0 -1.9916 -2.4593 0.3487 N 0 3 0 0 0 0 -2.2407 -2.5166 1.3286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 47 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 47 48 1 0 0 0 M CHG 3 8 1 10 -1 47 1 M END > ZINC03867314 > 14_R_13_20_16_15 > 17.5842 > 0.000106367 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC03867314-4645 $$$$ ZINC03867354 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.0745 -3.4510 0.0775 C 0 0 0 0 0 0 3.4112 -2.9048 -1.2012 C 0 0 1 0 0 0 2.3818 -3.2653 -1.2558 H 0 0 0 0 0 0 3.3173 -1.3688 -1.1848 C 0 0 0 0 0 0 3.0294 -0.7879 -0.1400 O 0 0 0 0 0 0 3.5372 -0.7497 -2.3585 N 0 0 0 0 0 0 3.5194 0.6347 -2.6761 C 0 0 0 0 0 0 3.6612 1.6620 -1.7141 C 0 0 0 0 0 0 3.6568 3.0138 -2.1079 C 0 0 0 0 0 0 3.5224 3.3638 -3.4720 C 0 0 0 0 0 0 3.3778 2.3377 -4.4284 C 0 0 0 0 0 0 3.3862 0.9859 -4.0353 C 0 0 0 0 0 0 3.4847 4.7059 -3.9396 N 0 0 0 0 0 0 3.9538 5.8199 -3.3517 C 0 0 0 0 0 0 4.5455 5.8513 -2.2767 O 0 0 0 0 0 0 3.7379 7.1166 -4.1200 C 0 0 0 0 0 0 4.1694 -3.3190 -2.3435 O 0 0 0 0 0 0 3.9212 -4.4918 -2.9528 C 0 0 0 0 0 0 3.0141 -5.2547 -2.6282 O 0 0 0 0 0 0 4.8589 -4.6991 -4.0731 C 0 0 0 0 0 0 4.9495 -5.7959 -4.8581 C 0 0 0 0 0 0 4.2347 -7.0851 -4.7801 C 0 0 0 0 0 0 4.1697 -7.8109 -3.5692 C 0 0 0 0 0 0 3.5006 -9.0484 -3.5064 C 0 0 0 0 0 0 2.8947 -9.5793 -4.6598 C 0 0 0 0 0 0 2.9621 -8.8703 -5.8738 C 0 0 0 0 0 0 3.6296 -7.6313 -5.9379 C 0 0 0 0 0 0 3.6892 -6.7957 -7.4508 Cl 0 0 0 0 0 0 3.5173 -3.1551 0.9673 H 0 0 0 0 0 0 4.1127 -4.5401 0.0666 H 0 0 0 0 0 0 5.0934 -3.0784 0.1853 H 0 0 0 0 0 0 3.7129 -1.3863 -3.1201 H 0 0 0 0 0 0 3.7816 1.4407 -0.6642 H 0 0 0 0 0 0 3.7531 3.7672 -1.3401 H 0 0 0 0 0 0 3.2674 2.5766 -5.4759 H 0 0 0 0 0 0 3.2804 0.2213 -4.7908 H 0 0 0 0 0 0 3.0923 4.8367 -4.8573 H 0 0 0 0 0 0 2.6763 7.2830 -4.3026 H 0 0 0 0 0 0 4.1196 7.9630 -3.5479 H 0 0 0 0 0 0 4.2628 7.0887 -5.0746 H 0 0 0 0 0 0 5.5233 -3.8763 -4.2916 H 0 0 0 0 0 0 5.6775 -5.7513 -5.6550 H 0 0 0 0 0 0 4.6321 -7.4163 -2.6763 H 0 0 0 0 0 0 3.4516 -9.5877 -2.5712 H 0 0 0 0 0 0 2.3793 -10.5278 -4.6141 H 0 0 0 0 0 0 2.4994 -9.2754 -6.7615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03867354 > 2_S_17_4_1_3 > -4.78223 > 5.30452e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03867354-4646 $$$$ ZINC03867355 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.8790 -2.8021 -4.4050 C 0 0 0 0 0 0 5.9451 -2.2988 -2.9531 C 0 0 2 0 0 0 6.2679 -1.2558 -2.9818 H 0 0 0 0 0 0 6.9545 -3.0965 -2.0928 C 0 0 0 0 0 0 7.3825 -4.1789 -2.4902 O 0 0 0 0 0 0 7.3072 -2.5220 -0.9295 N 0 0 0 0 0 0 8.1589 -2.9804 0.1093 C 0 0 0 0 0 0 9.0497 -4.0719 -0.0146 C 0 0 0 0 0 0 9.8635 -4.4531 1.0697 C 0 0 0 0 0 0 9.8016 -3.7515 2.2971 C 0 0 0 0 0 0 8.9259 -2.6518 2.4100 C 0 0 0 0 0 0 8.1112 -2.2719 1.3271 C 0 0 0 0 0 0 10.6076 -4.0629 3.4265 N 0 0 0 0 0 0 11.2554 -5.2036 3.7196 C 0 0 0 0 0 0 11.2339 -6.2215 3.0343 O 0 0 0 0 0 0 12.0472 -5.2002 5.0201 C 0 0 0 0 0 0 4.6247 -2.3857 -2.4057 O 0 0 0 0 0 0 4.2713 -1.7070 -1.2964 C 0 0 0 0 0 0 5.0087 -0.9038 -0.7206 O 0 0 0 0 0 0 2.8914 -2.0265 -0.8950 C 0 0 0 0 0 0 2.3729 -1.8386 0.3386 C 0 0 0 0 0 0 3.0484 -1.4047 1.5779 C 0 0 0 0 0 0 4.2503 -2.0207 1.9983 C 0 0 0 0 0 0 4.8872 -1.6194 3.1881 C 0 0 0 0 0 0 4.3265 -0.5956 3.9738 C 0 0 0 0 0 0 3.1270 0.0197 3.5683 C 0 0 0 0 0 0 2.4864 -0.3824 2.3795 C 0 0 0 0 0 0 1.0127 0.3975 1.9225 Cl 0 0 0 0 0 0 6.8622 -2.7731 -4.8759 H 0 0 0 0 0 0 5.5213 -3.8316 -4.4502 H 0 0 0 0 0 0 5.2056 -2.1880 -5.0023 H 0 0 0 0 0 0 6.7888 -1.6730 -0.7304 H 0 0 0 0 0 0 9.1358 -4.6335 -0.9323 H 0 0 0 0 0 0 10.5364 -5.2858 0.9292 H 0 0 0 0 0 0 8.8656 -2.0904 3.3305 H 0 0 0 0 0 0 7.4441 -1.4290 1.4413 H 0 0 0 0 0 0 10.6704 -3.3431 4.1273 H 0 0 0 0 0 0 12.7979 -4.4102 5.0112 H 0 0 0 0 0 0 11.3844 -5.0513 5.8723 H 0 0 0 0 0 0 12.5605 -6.1533 5.1527 H 0 0 0 0 0 0 2.2492 -2.4246 -1.6668 H 0 0 0 0 0 0 1.3267 -2.0767 0.4648 H 0 0 0 0 0 0 4.6880 -2.8139 1.4094 H 0 0 0 0 0 0 5.8031 -2.1021 3.4978 H 0 0 0 0 0 0 4.8113 -0.2849 4.8879 H 0 0 0 0 0 0 2.6918 0.8034 4.1706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03867355 > 2_R_17_4_1_3 > -9.27566 > 0.000118756 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03867355-4647 $$$$ ZINC03867365 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.5717 -3.4758 2.6103 C 0 0 0 0 0 0 -4.5643 -2.9304 1.2067 C 0 0 0 0 0 0 -4.7608 -3.7302 0.0289 C 0 0 0 0 0 0 -5.0053 -5.2184 -0.1098 C 0 0 0 0 0 0 -5.0654 -5.9268 0.8936 O 0 0 0 0 0 0 -5.1541 -5.7486 -1.4053 N 0 0 0 0 0 0 -4.8502 -2.9904 -3.1826 H 0 0 0 0 0 0 -5.0898 -4.9455 -2.4277 C 0 0 0 0 0 0 -4.8776 -3.5784 -2.3625 N 0 0 0 0 0 0 -4.7153 -2.9970 -1.1213 C 0 0 0 0 0 0 -4.4447 -1.3122 -0.8407 S 0 0 0 0 0 0 -4.3575 -1.6007 0.8874 C 0 0 0 0 0 0 -4.1384 -0.4019 1.7235 C 0 0 0 0 0 0 -4.7623 -0.2499 2.7717 O 0 0 0 0 0 0 -3.1703 0.4225 1.2936 N 0 0 0 0 0 0 -2.7462 1.6693 1.8231 C 0 0 0 0 0 0 -3.6391 2.5270 2.5086 C 0 0 0 0 0 0 -3.2095 3.7849 2.9691 C 0 0 0 0 0 0 -1.8865 4.2024 2.7421 C 0 0 0 0 0 0 -0.9924 3.3587 2.0576 C 0 0 0 0 0 0 -1.4097 2.0921 1.5926 C 0 0 0 0 0 0 -0.3848 1.1962 0.8973 C 0 0 0 0 0 0 -0.7901 0.7078 -0.4871 C 0 0 0 0 0 0 -1.3085 1.6089 -1.4415 C 0 0 0 0 0 0 -1.6952 1.1473 -2.7146 C 0 0 0 0 0 0 -1.5607 -0.2158 -3.0416 C 0 0 0 0 0 0 -1.0409 -1.1182 -2.0939 C 0 0 0 0 0 0 -0.6572 -0.6579 -0.8195 C 0 0 0 0 0 0 -5.2512 -5.4726 -3.8341 C 0 0 0 0 0 0 -5.5665 -3.8237 2.8890 H 0 0 0 0 0 0 -3.8872 -4.3180 2.7116 H 0 0 0 0 0 0 -4.2701 -2.7362 3.3514 H 0 0 0 0 0 0 -2.6559 0.1063 0.4833 H 0 0 0 0 0 0 -4.6653 2.2362 2.6812 H 0 0 0 0 0 0 -3.8998 4.4295 3.4934 H 0 0 0 0 0 0 -1.5569 5.1686 3.0964 H 0 0 0 0 0 0 0.0232 3.6907 1.8984 H 0 0 0 0 0 0 -0.1935 0.3433 1.5498 H 0 0 0 0 0 0 0.5664 1.7207 0.8010 H 0 0 0 0 0 0 -1.4166 2.6567 -1.1967 H 0 0 0 0 0 0 -2.0923 1.8416 -3.4414 H 0 0 0 0 0 0 -1.8519 -0.5675 -4.0208 H 0 0 0 0 0 0 -0.9352 -2.1643 -2.3445 H 0 0 0 0 0 0 -0.2584 -1.3604 -0.1009 H 0 0 0 0 0 0 -4.3580 -5.2691 -4.4251 H 0 0 0 0 0 0 -5.4097 -6.5520 -3.8239 H 0 0 0 0 0 0 -6.1109 -5.0110 -4.3201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03867365 > 4.28983 > 9.46876e-05 > 1 > ZINC03867365-4648 $$$$ ZINC03867366 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5216 -1.8633 -2.2646 C 0 0 0 0 0 0 3.8310 -0.9117 -1.0921 C 0 0 0 0 0 0 4.9529 0.0461 -1.5488 C 0 0 0 0 0 0 4.3678 -1.7265 0.1011 C 0 0 0 0 0 0 2.5456 -0.1744 -0.6746 C 0 0 0 0 0 0 1.4274 -0.9200 -0.2323 C 0 0 0 0 0 0 0.2364 -0.2809 0.1606 C 0 0 0 0 0 0 0.1391 1.1242 0.1196 C 0 0 0 0 0 0 1.2441 1.8793 -0.3213 C 0 0 0 0 0 0 2.4345 1.2374 -0.7128 C 0 0 0 0 0 0 -1.1457 1.8184 0.5447 C 0 0 0 0 0 0 -1.1728 2.1541 2.0157 C 0 0 0 0 0 0 -0.6302 3.4746 2.5155 C 0 0 0 0 0 0 -0.1737 4.2823 1.7071 O 0 0 0 0 0 0 -0.6769 3.7297 3.8964 N 0 0 0 0 0 0 -2.0629 0.9284 4.8112 H 0 0 0 0 0 0 -1.1777 2.8247 4.6816 C 0 0 0 0 0 0 -1.6772 1.6155 4.1841 N 0 0 0 0 0 0 -1.6652 1.3084 2.8718 N 0 0 0 0 0 0 -1.3034 2.9939 6.4930 S 0 0 0 0 0 0 -2.0003 1.4057 7.0558 C 0 0 0 0 0 0 -2.1867 1.2763 8.5691 C 0 0 0 0 0 0 -2.7664 0.2816 8.9955 O 0 0 0 0 0 0 -1.6964 2.2611 9.3404 N 0 0 0 0 0 0 -1.7119 2.4233 10.7517 C 0 0 0 0 0 0 -2.2656 1.4972 11.6701 C 0 0 0 0 0 0 -2.2239 1.7621 13.0536 C 0 0 0 0 0 0 -1.6320 2.9471 13.5313 C 0 0 0 0 0 0 -1.0798 3.8695 12.6222 C 0 0 0 0 0 0 -1.1207 3.6063 11.2404 C 0 0 0 0 0 0 -0.5875 4.4958 10.3682 F 0 0 0 0 0 0 3.1201 -1.3155 -3.1180 H 0 0 0 0 0 0 4.4175 -2.3854 -2.6020 H 0 0 0 0 0 0 2.7908 -2.6254 -1.9946 H 0 0 0 0 0 0 5.2452 0.7325 -0.7532 H 0 0 0 0 0 0 5.8493 -0.5032 -1.8385 H 0 0 0 0 0 0 4.6503 0.6379 -2.4135 H 0 0 0 0 0 0 3.6593 -2.4847 0.4340 H 0 0 0 0 0 0 5.2935 -2.2438 -0.1528 H 0 0 0 0 0 0 4.5768 -1.0798 0.9542 H 0 0 0 0 0 0 1.4755 -1.9976 -0.1887 H 0 0 0 0 0 0 -0.5997 -0.8765 0.4979 H 0 0 0 0 0 0 1.1884 2.9585 -0.3548 H 0 0 0 0 0 0 3.2528 1.8605 -1.0380 H 0 0 0 0 0 0 -1.2920 2.7176 -0.0545 H 0 0 0 0 0 0 -1.9877 1.1694 0.3032 H 0 0 0 0 0 0 -2.9749 1.2578 6.5897 H 0 0 0 0 0 0 -1.3479 0.5935 6.7340 H 0 0 0 0 0 0 -1.2505 3.0216 8.8432 H 0 0 0 0 0 0 -2.7271 0.5777 11.3449 H 0 0 0 0 0 0 -2.6484 1.0516 13.7487 H 0 0 0 0 0 0 -1.6011 3.1482 14.5926 H 0 0 0 0 0 0 -0.6235 4.7805 12.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03867366 > 26.0342 > 0.000102248 > 1 > ZINC03867366-4649 $$$$ ZINC03867376 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.6454 -8.4568 0.7342 C 0 0 0 0 0 0 -2.7991 -9.2507 1.3227 C 0 0 0 0 0 0 -2.5314 -10.4916 1.9360 C 0 0 0 0 0 0 -3.5770 -11.2494 2.4909 C 0 0 0 0 0 0 -4.8990 -10.7762 2.4237 C 0 0 0 0 0 0 -5.1873 -9.5405 1.8081 C 0 0 0 0 0 0 -4.1274 -8.7579 1.2742 C 0 0 0 0 0 0 -4.3661 -7.5201 0.6229 N 0 0 0 0 0 0 -4.8489 -6.4054 1.1949 C 0 0 0 0 0 0 -5.1873 -6.3277 2.3732 O 0 0 0 0 0 0 -4.9824 -5.1743 0.3021 C 0 0 0 0 0 0 -3.6683 -4.3686 0.2466 C 0 0 1 0 0 0 -3.0826 -4.4941 1.1589 H 0 0 0 0 0 0 -2.8136 -4.7793 -0.9478 C 0 0 0 0 0 0 -2.5537 -5.9574 -1.1858 O 0 0 0 0 0 0 -2.4060 -3.7678 -1.7118 N 0 0 0 0 0 0 -2.8708 -2.4909 -1.4380 C 0 0 0 0 0 0 -2.5511 -1.4460 -2.1331 N 0 0 0 0 0 0 -1.7054 -1.5771 -3.2434 C 0 0 0 0 0 0 -0.4338 -0.9707 -3.1818 C 0 0 0 0 0 0 0.4529 -1.0532 -4.2700 C 0 0 0 0 0 0 0.0667 -1.7369 -5.4357 C 0 0 0 0 0 0 -1.2067 -2.3313 -5.5154 C 0 0 0 0 0 0 -2.1105 -2.2536 -4.4256 C 0 0 0 0 0 0 -3.3706 -2.8172 -4.4439 O 0 0 0 0 0 0 -3.8430 -3.3795 -5.6590 C 0 0 0 0 0 0 -3.9497 -2.6043 0.0083 S 0 0 0 0 0 0 -6.6391 -9.0986 1.7243 C 0 0 0 0 0 0 -1.6423 -7.4382 1.1228 H 0 0 0 0 0 0 -0.6839 -8.9079 0.9796 H 0 0 0 0 0 0 -1.7296 -8.4147 -0.3517 H 0 0 0 0 0 0 -1.5206 -10.8693 1.9865 H 0 0 0 0 0 0 -3.3661 -12.1979 2.9631 H 0 0 0 0 0 0 -5.6955 -11.3727 2.8438 H 0 0 0 0 0 0 -3.9315 -7.4029 -0.2834 H 0 0 0 0 0 0 -5.7765 -4.5552 0.7209 H 0 0 0 0 0 0 -5.3256 -5.4672 -0.6914 H 0 0 0 0 0 0 -1.8514 -3.9342 -2.5361 H 0 0 0 0 0 0 -0.1350 -0.4359 -2.2916 H 0 0 0 0 0 0 1.4259 -0.5871 -4.2107 H 0 0 0 0 0 0 0.7455 -1.7996 -6.2740 H 0 0 0 0 0 0 -1.4661 -2.8413 -6.4299 H 0 0 0 0 0 0 -3.8406 -2.6462 -6.4667 H 0 0 0 0 0 0 -3.2503 -4.2465 -5.9535 H 0 0 0 0 0 0 -4.8709 -3.7153 -5.5228 H 0 0 0 0 0 0 -6.8545 -8.6330 0.7630 H 0 0 0 0 0 0 -7.3159 -9.9453 1.8381 H 0 0 0 0 0 0 -6.8607 -8.3825 2.5158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867376 > 12_S_27_14_11_13 > -29.0618 > 8.50149e-05 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC03867376-4650 $$$$ ZINC03867377 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2897 0.5338 9.6619 C 0 0 0 0 0 0 -5.7344 0.5722 10.1316 C 0 0 0 0 0 0 -6.1178 -0.2094 11.2407 C 0 0 0 0 0 0 -7.4456 -0.1824 11.7024 C 0 0 0 0 0 0 -8.4001 0.6199 11.0525 C 0 0 0 0 0 0 -8.0361 1.4042 9.9384 C 0 0 0 0 0 0 -6.6902 1.3952 9.4860 C 0 0 0 0 0 0 -6.2837 2.1387 8.3507 N 0 0 0 0 0 0 -6.1828 3.4751 8.2840 C 0 0 0 0 0 0 -6.5555 4.2365 9.1733 O 0 0 0 0 0 0 -5.5698 4.0484 7.0109 C 0 0 0 0 0 0 -4.3532 4.9460 7.3171 C 0 0 2 0 0 0 -4.5392 5.5769 8.1877 H 0 0 0 0 0 0 -4.0179 5.8747 6.1580 C 0 0 0 0 0 0 -4.8518 6.6145 5.6435 O 0 0 0 0 0 0 -2.7516 5.8032 5.7493 N 0 0 0 0 0 0 -1.9033 4.8758 6.3359 C 0 0 0 0 0 0 -0.6648 4.7157 5.9927 N 0 0 0 0 0 0 -0.1238 5.4899 4.9573 C 0 0 0 0 0 0 0.8787 6.4264 5.2838 C 0 0 0 0 0 0 1.4684 7.2216 4.2853 C 0 0 0 0 0 0 1.0642 7.0762 2.9469 C 0 0 0 0 0 0 0.0767 6.1326 2.6070 C 0 0 0 0 0 0 -0.5248 5.3238 3.6044 C 0 0 0 0 0 0 -1.4971 4.3816 3.3341 O 0 0 0 0 0 0 -1.8665 4.1583 1.9816 C 0 0 0 0 0 0 -2.8469 3.9966 7.6030 S 0 0 0 0 0 0 -9.1081 2.2323 9.2495 C 0 0 0 0 0 0 -3.8602 1.5363 9.6749 H 0 0 0 0 0 0 -3.6775 -0.0979 10.3060 H 0 0 0 0 0 0 -4.2266 0.1408 8.6474 H 0 0 0 0 0 0 -5.3947 -0.8313 11.7479 H 0 0 0 0 0 0 -7.7335 -0.7796 12.5555 H 0 0 0 0 0 0 -9.4183 0.6277 11.4135 H 0 0 0 0 0 0 -5.8638 1.6092 7.6050 H 0 0 0 0 0 0 -6.3542 4.6298 6.5238 H 0 0 0 0 0 0 -5.2965 3.2570 6.3126 H 0 0 0 0 0 0 -2.4314 6.3649 4.9771 H 0 0 0 0 0 0 1.1988 6.5370 6.3100 H 0 0 0 0 0 0 2.2330 7.9388 4.5470 H 0 0 0 0 0 0 1.5172 7.6848 2.1776 H 0 0 0 0 0 0 -0.1995 6.0481 1.5676 H 0 0 0 0 0 0 -2.6139 3.3661 1.9401 H 0 0 0 0 0 0 -1.0133 3.8375 1.3822 H 0 0 0 0 0 0 -2.3084 5.0507 1.5366 H 0 0 0 0 0 0 -9.0114 2.1771 8.1656 H 0 0 0 0 0 0 -10.1068 1.8822 9.5103 H 0 0 0 0 0 0 -9.0279 3.2765 9.5522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867377 > 12_R_27_14_11_13 > -24.9905 > 6.0249e-05 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC03867377-4651 $$$$ ZINC03867378 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.9098 8.1277 -2.6820 C 0 0 0 0 0 0 6.1308 8.7446 -3.3421 C 0 0 0 0 0 0 6.3424 10.1335 -3.2240 C 0 0 0 0 0 0 7.4635 10.7341 -3.8222 C 0 0 0 0 0 0 8.3728 9.9504 -4.5538 C 0 0 0 0 0 0 8.1743 8.5607 -4.6888 C 0 0 0 0 0 0 7.0581 7.9465 -4.0580 C 0 0 0 0 0 0 6.7988 6.5570 -4.1832 N 0 0 0 0 0 0 7.5669 5.5632 -3.7085 C 0 0 0 0 0 0 8.6324 5.7363 -3.1226 O 0 0 0 0 0 0 7.0649 4.1382 -3.9273 C 0 0 0 0 0 0 6.1385 3.6838 -2.7810 C 0 0 1 0 0 0 6.3762 4.1962 -1.8470 H 0 0 0 0 0 0 4.6721 3.9325 -3.1183 C 0 0 0 0 0 0 4.2750 5.0232 -3.5225 O 0 0 0 0 0 0 3.8795 2.8725 -2.9659 N 0 0 0 0 0 0 4.4482 1.6554 -2.6212 C 0 0 0 0 0 0 3.7638 0.5679 -2.4594 N 0 0 0 0 0 0 2.3794 0.6131 -2.6380 C 0 0 0 0 0 0 1.8175 0.4483 -3.9208 C 0 0 0 0 0 0 0.4215 0.5019 -4.0933 C 0 0 0 0 0 0 -0.4353 0.7079 -2.9943 C 0 0 0 0 0 0 0.1325 0.8564 -1.7045 C 0 0 0 0 0 0 1.5290 0.8046 -1.5302 C 0 0 0 0 0 0 -1.7866 0.7483 -3.2572 O 0 0 0 0 0 0 -2.6772 0.9174 -2.1642 C 0 0 0 0 0 0 6.2320 1.9096 -2.4758 S 0 0 0 0 0 0 9.1644 7.7699 -5.5281 C 0 0 0 0 0 0 5.2009 7.2998 -2.0350 H 0 0 0 0 0 0 4.3760 8.8548 -2.0701 H 0 0 0 0 0 0 4.2191 7.7527 -3.4373 H 0 0 0 0 0 0 5.6463 10.7473 -2.6713 H 0 0 0 0 0 0 7.6231 11.7982 -3.7258 H 0 0 0 0 0 0 9.2245 10.4253 -5.0185 H 0 0 0 0 0 0 5.8580 6.3036 -4.4544 H 0 0 0 0 0 0 7.9410 3.4904 -3.9720 H 0 0 0 0 0 0 6.5825 4.0554 -4.9025 H 0 0 0 0 0 0 2.8901 2.9375 -3.1476 H 0 0 0 0 0 0 2.4537 0.2785 -4.7775 H 0 0 0 0 0 0 -0.0010 0.3775 -5.0796 H 0 0 0 0 0 0 -0.4816 1.0076 -0.8304 H 0 0 0 0 0 0 1.9464 0.9121 -0.5392 H 0 0 0 0 0 0 -2.5833 0.1038 -1.4437 H 0 0 0 0 0 0 -2.5118 1.8699 -1.6589 H 0 0 0 0 0 0 -3.7031 0.9141 -2.5324 H 0 0 0 0 0 0 8.6573 7.0164 -6.1301 H 0 0 0 0 0 0 9.7113 8.4210 -6.2098 H 0 0 0 0 0 0 9.8897 7.2718 -4.8846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867378 > 12_S_27_14_11_13 > -28.9452 > 9.59e-05 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC03867378-4652 $$$$ ZINC03867379 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5894 1.2189 -5.7541 C 0 0 0 0 0 0 -1.1349 0.8104 -5.9190 C 0 0 0 0 0 0 -0.6934 0.3807 -7.1875 C 0 0 0 0 0 0 0.6504 0.0194 -7.3903 C 0 0 0 0 0 0 1.5655 0.0880 -6.3251 C 0 0 0 0 0 0 1.1410 0.5101 -5.0486 C 0 0 0 0 0 0 -0.2162 0.8580 -4.8374 C 0 0 0 0 0 0 -0.6046 1.3159 -3.5542 N 0 0 0 0 0 0 -1.4062 0.6625 -2.6991 C 0 0 0 0 0 0 -2.0075 -0.3718 -2.9781 O 0 0 0 0 0 0 -1.5613 1.2722 -1.3096 C 0 0 0 0 0 0 -1.2442 0.2515 -0.1966 C 0 0 2 0 0 0 -1.6439 -0.7342 -0.4404 H 0 0 0 0 0 0 -1.8468 0.6509 1.1437 C 0 0 0 0 0 0 -3.0354 0.9266 1.2762 O 0 0 0 0 0 0 -0.9718 0.6840 2.1492 N 0 0 0 0 0 0 0.3654 0.4214 1.8884 C 0 0 0 0 0 0 1.2887 0.4416 2.7963 N 0 0 0 0 0 0 0.9286 0.7212 4.1165 C 0 0 0 0 0 0 1.0807 2.0261 4.6271 C 0 0 0 0 0 0 0.7180 2.3183 5.9562 C 0 0 0 0 0 0 0.2041 1.3020 6.7995 C 0 0 0 0 0 0 0.0698 -0.0026 6.2854 C 0 0 0 0 0 0 0.4330 -0.2968 4.9577 C 0 0 0 0 0 0 -0.1775 1.4980 8.1083 O 0 0 0 0 0 0 -0.0338 2.7982 8.6608 C 0 0 0 0 0 0 0.5244 0.0926 0.1176 S 0 0 0 0 0 0 2.1486 0.5625 -3.9123 C 0 0 0 0 0 0 -2.6782 2.1196 -5.1472 H 0 0 0 0 0 0 -3.0547 1.4229 -6.7183 H 0 0 0 0 0 0 -3.1515 0.4189 -5.2718 H 0 0 0 0 0 0 -1.3855 0.3287 -8.0153 H 0 0 0 0 0 0 0.9795 -0.3091 -8.3655 H 0 0 0 0 0 0 2.5953 -0.1909 -6.4948 H 0 0 0 0 0 0 -0.0933 2.1049 -3.1953 H 0 0 0 0 0 0 -2.5978 1.6046 -1.2329 H 0 0 0 0 0 0 -0.9445 2.1643 -1.1989 H 0 0 0 0 0 0 -1.2743 0.9197 3.0812 H 0 0 0 0 0 0 1.4777 2.8104 3.9989 H 0 0 0 0 0 0 0.8475 3.3307 6.3056 H 0 0 0 0 0 0 -0.3121 -0.7874 6.9219 H 0 0 0 0 0 0 0.3299 -1.3074 4.5894 H 0 0 0 0 0 0 1.0083 3.1205 8.6556 H 0 0 0 0 0 0 -0.6418 3.5284 8.1251 H 0 0 0 0 0 0 -0.3698 2.7873 9.6976 H 0 0 0 0 0 0 1.8148 -0.0593 -3.0807 H 0 0 0 0 0 0 3.1256 0.1967 -4.2289 H 0 0 0 0 0 0 2.2714 1.5850 -3.5561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867379 > 12_R_27_14_11_13 > -24.7969 > 0.000108621 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC03867379-4653 $$$$ ZINC03867383 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.3467 -3.2452 -3.9033 C 0 0 0 0 0 0 -6.7975 -2.1635 -3.1017 O 0 0 0 0 0 0 -5.8575 -1.2923 -2.5970 C 0 0 0 0 0 0 -6.3316 -0.2364 -1.7951 C 0 0 0 0 0 0 -5.4452 0.7034 -1.2355 C 0 0 0 0 0 0 -4.0546 0.5946 -1.4670 C 0 0 0 0 0 0 -3.5761 -0.4537 -2.2790 C 0 0 0 0 0 0 -4.4652 -1.3925 -2.8371 C 0 0 0 0 0 0 -3.0974 1.5112 -0.9579 N 0 0 0 0 0 0 -3.1891 2.3362 0.0993 C 0 0 0 0 0 0 -4.1622 2.4146 0.8439 O 0 0 0 0 0 0 -1.9723 3.2176 0.3774 C 0 0 0 0 0 0 -0.8311 2.4253 1.0507 C 0 0 1 0 0 0 -1.2187 1.5982 1.6480 H 0 0 0 0 0 0 0.1526 1.8716 0.0232 C 0 0 0 0 0 0 -0.2236 1.2249 -0.9532 O 0 0 0 0 0 0 1.4297 2.1682 0.2603 N 0 0 0 0 0 0 1.7374 2.9992 1.3273 C 0 0 0 0 0 0 2.9454 3.3515 1.6334 N 0 0 0 0 0 0 4.0049 2.8837 0.8512 C 0 0 0 0 0 0 4.7701 1.7845 1.2927 C 0 0 0 0 0 0 5.8357 1.3018 0.5093 C 0 0 0 0 0 0 6.1508 1.9157 -0.7174 C 0 0 0 0 0 0 5.4087 3.0460 -1.1489 C 0 0 0 0 0 0 4.3378 3.5182 -0.3661 C 0 0 0 0 0 0 5.7068 3.6899 -2.3281 O 0 0 0 0 0 0 6.9942 3.3848 -2.8528 C 0 0 0 0 0 0 7.2137 1.8642 -2.8175 C 0 0 0 0 0 0 7.1863 1.4093 -1.4689 O 0 0 0 0 0 0 0.1824 3.4555 2.1283 S 0 0 0 0 0 0 -5.8449 -2.8911 -4.8048 H 0 0 0 0 0 0 -5.6743 -3.9002 -3.3476 H 0 0 0 0 0 0 -7.2033 -3.8420 -4.2163 H 0 0 0 0 0 0 -7.3914 -0.1451 -1.6081 H 0 0 0 0 0 0 -5.8559 1.5027 -0.6369 H 0 0 0 0 0 0 -2.5179 -0.5511 -2.4758 H 0 0 0 0 0 0 -4.0524 -2.1808 -3.4470 H 0 0 0 0 0 0 -2.1774 1.4579 -1.3813 H 0 0 0 0 0 0 -2.2969 4.0250 1.0350 H 0 0 0 0 0 0 -1.6459 3.6987 -0.5459 H 0 0 0 0 0 0 2.1580 1.8348 -0.3515 H 0 0 0 0 0 0 4.5405 1.3052 2.2337 H 0 0 0 0 0 0 6.4131 0.4539 0.8469 H 0 0 0 0 0 0 3.7789 4.3793 -0.7024 H 0 0 0 0 0 0 7.0553 3.7545 -3.8764 H 0 0 0 0 0 0 7.7623 3.9015 -2.2755 H 0 0 0 0 0 0 6.4476 1.3483 -3.3980 H 0 0 0 0 0 0 8.1784 1.6092 -3.2563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867383 > 13_S_30_15_12_14 > -16.9939 > 0.00012431 > 1 > 13_S_30_15_12_14 > 13_S_30_15_12_14 > ZINC03867383-4654 $$$$ ZINC03867384 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.1123 -1.1477 1.3742 C 0 0 0 0 0 0 -0.4042 -0.4924 0.1489 O 0 0 0 0 0 0 0.3223 -0.8449 -0.9669 C 0 0 0 0 0 0 1.3325 -1.8371 -0.9821 C 0 0 0 0 0 0 2.0247 -2.1323 -2.1727 C 0 0 0 0 0 0 1.7317 -1.4413 -3.3669 C 0 0 0 0 0 0 0.7144 -0.4583 -3.3549 C 0 0 0 0 0 0 0.0238 -0.1660 -2.1635 C 0 0 0 0 0 0 2.4612 -1.8104 -4.5303 N 0 0 0 0 0 0 2.6435 -1.1239 -5.6726 C 0 0 0 0 0 0 2.1875 -0.0050 -5.8931 O 0 0 0 0 0 0 3.4922 -1.8122 -6.7403 C 0 0 0 0 0 0 4.5061 -0.8549 -7.4069 C 0 0 2 0 0 0 4.0862 0.1429 -7.5415 H 0 0 0 0 0 0 4.9308 -1.3329 -8.7893 C 0 0 0 0 0 0 4.1204 -1.6219 -9.6647 O 0 0 0 0 0 0 6.2505 -1.4189 -8.9578 N 0 0 0 0 0 0 7.0867 -1.1344 -7.8878 C 0 0 0 0 0 0 8.3786 -1.2010 -7.9517 N 0 0 0 0 0 0 8.9807 -1.5506 -9.1637 C 0 0 0 0 0 0 9.4706 -2.8600 -9.3482 C 0 0 0 0 0 0 10.0757 -3.2263 -10.5656 C 0 0 0 0 0 0 10.2035 -2.2873 -11.6063 C 0 0 0 0 0 0 9.7477 -0.9572 -11.4128 C 0 0 0 0 0 0 9.1342 -0.5995 -10.1970 C 0 0 0 0 0 0 9.8828 -0.0043 -12.3966 O 0 0 0 0 0 0 10.8122 -0.3450 -13.4193 C 0 0 0 0 0 0 10.5613 -1.7897 -13.8787 C 0 0 0 0 0 0 10.7824 -2.6808 -12.7910 O 0 0 0 0 0 0 6.0423 -0.7073 -6.4750 S 0 0 0 0 0 0 -0.2952 -2.2208 1.3056 H 0 0 0 0 0 0 0.9195 -0.9747 1.6830 H 0 0 0 0 0 0 -0.7605 -0.7526 2.1563 H 0 0 0 0 0 0 1.5956 -2.3873 -0.0922 H 0 0 0 0 0 0 2.7906 -2.8934 -2.1534 H 0 0 0 0 0 0 0.4382 0.0818 -4.2480 H 0 0 0 0 0 0 -0.7482 0.5893 -2.1680 H 0 0 0 0 0 0 2.9504 -2.6882 -4.4698 H 0 0 0 0 0 0 4.0075 -2.6810 -6.3303 H 0 0 0 0 0 0 2.7912 -2.1957 -7.4833 H 0 0 0 0 0 0 6.6327 -1.7089 -9.8438 H 0 0 0 0 0 0 9.3807 -3.5903 -8.5568 H 0 0 0 0 0 0 10.4400 -4.2330 -10.7062 H 0 0 0 0 0 0 8.7897 0.4152 -10.0595 H 0 0 0 0 0 0 11.8315 -0.2268 -13.0487 H 0 0 0 0 0 0 10.6889 0.3463 -14.2531 H 0 0 0 0 0 0 11.2366 -2.0525 -14.6930 H 0 0 0 0 0 0 9.5430 -1.9066 -14.2524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03867384 > 13_R_30_15_12_14 > -12.7394 > 9.13611e-05 > 1 > 13_R_30_15_12_14 > 13_R_30_15_12_14 > ZINC03867384-4655 $$$$ ZINC03867385 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.7968 -1.1441 -9.7710 C 0 0 0 0 0 0 7.0677 -0.5188 -8.4183 C 0 0 0 0 0 0 6.1541 0.4020 -7.8686 C 0 0 0 0 0 0 6.4033 0.9858 -6.6116 C 0 0 0 0 0 0 7.5706 0.6484 -5.8845 C 0 0 0 0 0 0 8.4880 -0.2639 -6.4491 C 0 0 0 0 0 0 8.2377 -0.8472 -7.7060 C 0 0 0 0 0 0 7.9047 1.2102 -4.6213 N 0 0 0 0 0 0 7.1049 1.7891 -3.7080 C 0 0 0 0 0 0 5.8927 1.9374 -3.8490 O 0 0 0 0 0 0 7.8831 2.2384 -2.5592 C 0 0 0 0 0 0 7.3686 2.4226 -1.3227 C 0 0 0 0 0 0 8.1140 2.9035 -0.2498 N 0 0 0 0 0 0 7.5046 3.0843 0.9267 C 0 0 0 0 0 0 8.0690 3.5485 1.9123 O 0 0 0 0 0 0 6.0361 2.6723 0.9329 C 0 0 2 0 0 0 5.9256 1.8293 1.6170 H 0 0 0 0 0 0 5.7271 2.1132 -0.7544 S 0 0 0 0 0 0 5.1105 3.8340 1.3380 C 0 0 0 0 0 0 3.7176 3.3303 1.6965 C 0 0 0 0 0 0 3.4944 2.9432 2.8407 O 0 0 0 0 0 0 2.8187 3.3377 0.6978 N 0 0 0 0 0 0 1.4718 2.8875 0.7033 C 0 0 0 0 0 0 0.6684 2.9087 1.8684 C 0 0 0 0 0 0 -0.6711 2.4800 1.8183 C 0 0 0 0 0 0 -1.2232 2.0344 0.6039 C 0 0 0 0 0 0 -0.4350 2.0199 -0.5616 C 0 0 0 0 0 0 0.9093 2.4468 -0.5206 C 0 0 0 0 0 0 1.7373 2.4101 -1.7955 C 0 0 0 0 0 0 5.7252 -1.2495 -9.9430 H 0 0 0 0 0 0 7.2124 -0.5215 -10.5636 H 0 0 0 0 0 0 7.2463 -2.1352 -9.8402 H 0 0 0 0 0 0 5.2568 0.6690 -8.4080 H 0 0 0 0 0 0 5.6858 1.6965 -6.2299 H 0 0 0 0 0 0 9.3911 -0.5330 -5.9215 H 0 0 0 0 0 0 8.9481 -1.5480 -8.1203 H 0 0 0 0 0 0 8.8636 1.0935 -4.3419 H 0 0 0 0 0 0 8.9237 2.4812 -2.7160 H 0 0 0 0 0 0 9.0853 3.1496 -0.3581 H 0 0 0 0 0 0 5.0588 4.5871 0.5512 H 0 0 0 0 0 0 5.5082 4.3406 2.2191 H 0 0 0 0 0 0 3.1812 3.5831 -0.2095 H 0 0 0 0 0 0 1.0628 3.2575 2.8115 H 0 0 0 0 0 0 -1.2740 2.4961 2.7145 H 0 0 0 0 0 0 -2.2514 1.7048 0.5663 H 0 0 0 0 0 0 -0.8703 1.6757 -1.4885 H 0 0 0 0 0 0 2.6261 1.7927 -1.6582 H 0 0 0 0 0 0 1.1705 1.9905 -2.6268 H 0 0 0 0 0 0 2.0512 3.4146 -2.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03867385 > 16_R_18_14_19_17 > -3.8324 > 0.000103834 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC03867385-4656 $$$$ ZINC03867386 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.6189 1.9545 -1.3990 C 0 0 0 0 0 0 -8.2011 2.4841 -1.4606 C 0 0 0 0 0 0 -7.3377 2.3252 -0.3588 C 0 0 0 0 0 0 -6.0196 2.8178 -0.4123 C 0 0 0 0 0 0 -5.5465 3.4716 -1.5759 C 0 0 0 0 0 0 -6.4226 3.6392 -2.6699 C 0 0 0 0 0 0 -7.7404 3.1462 -2.6154 C 0 0 0 0 0 0 -4.2380 4.0148 -1.7016 N 0 0 0 0 0 0 -3.1256 3.7303 -1.0019 C 0 0 0 0 0 0 -3.0664 2.8925 -0.1012 O 0 0 0 0 0 0 -1.9992 4.5342 -1.4620 C 0 0 0 0 0 0 -0.7477 4.4234 -0.9649 C 0 0 0 0 0 0 -0.3211 3.5561 0.0364 N 0 0 0 0 0 0 0.9605 3.5956 0.4080 C 0 0 0 0 0 0 1.4267 2.9477 1.3432 O 0 0 0 0 0 0 1.8146 4.5611 -0.4134 C 0 0 1 0 0 0 2.4955 3.9852 -1.0426 H 0 0 0 0 0 0 0.6230 5.3887 -1.4901 S 0 0 0 0 0 0 2.5759 5.5483 0.4944 C 0 0 0 0 0 0 3.9927 5.0654 0.7978 C 0 0 0 0 0 0 4.9306 5.5556 0.1738 O 0 0 0 0 0 0 4.1141 4.1103 1.7368 N 0 0 0 0 0 0 5.2956 3.5171 2.2641 C 0 0 0 0 0 0 6.5468 4.1810 2.2592 C 0 0 0 0 0 0 7.6848 3.5685 2.8161 C 0 0 0 0 0 0 7.5855 2.2902 3.3929 C 0 0 0 0 0 0 6.3451 1.6271 3.4157 C 0 0 0 0 0 0 5.1990 2.2338 2.8592 C 0 0 0 0 0 0 3.8775 1.4855 2.9002 C 0 0 0 0 0 0 -9.6754 1.0672 -0.7676 H 0 0 0 0 0 0 -10.2861 2.7121 -0.9873 H 0 0 0 0 0 0 -9.9778 1.6826 -2.3920 H 0 0 0 0 0 0 -7.6812 1.8270 0.5363 H 0 0 0 0 0 0 -5.3938 2.6878 0.4576 H 0 0 0 0 0 0 -6.0924 4.1422 -3.5668 H 0 0 0 0 0 0 -8.3957 3.2791 -3.4642 H 0 0 0 0 0 0 -4.1183 4.6714 -2.4545 H 0 0 0 0 0 0 -2.1577 5.2681 -2.2389 H 0 0 0 0 0 0 -0.9985 2.9510 0.4877 H 0 0 0 0 0 0 2.6597 6.5147 -0.0038 H 0 0 0 0 0 0 2.0431 5.7404 1.4270 H 0 0 0 0 0 0 3.2446 3.6889 2.0418 H 0 0 0 0 0 0 6.6547 5.1690 1.8371 H 0 0 0 0 0 0 8.6337 4.0842 2.8013 H 0 0 0 0 0 0 8.4593 1.8199 3.8202 H 0 0 0 0 0 0 6.2799 0.6465 3.8642 H 0 0 0 0 0 0 3.5201 1.2930 1.8882 H 0 0 0 0 0 0 3.9769 0.5250 3.4058 H 0 0 0 0 0 0 3.1223 2.0646 3.4321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03867386 > 16_S_18_14_19_17 > -12.963 > 0.000106742 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03867386-4657 $$$$ ZINC03867387 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.5936 -0.9805 -1.4376 C 0 0 0 0 0 0 -1.7787 -0.2326 -1.5637 C 0 0 0 0 0 0 -1.9278 0.9666 -0.8426 C 0 0 0 0 0 0 -0.8947 1.4209 -0.0004 C 0 0 0 0 0 0 0.3046 0.6816 0.1258 C 0 0 0 0 0 0 0.4428 -0.5300 -0.5967 C 0 0 0 0 0 0 1.2972 1.2089 0.9989 N 0 0 0 0 0 0 2.5614 0.8118 1.2176 C 0 0 0 0 0 0 3.1195 -0.1131 0.6345 O 0 0 0 0 0 0 3.3470 1.5952 2.2671 C 0 0 0 0 0 0 4.1861 2.7163 1.6201 C 0 0 1 0 0 0 4.4871 2.4556 0.6039 H 0 0 0 0 0 0 3.4210 4.0350 1.5820 C 0 0 0 0 0 0 2.2786 4.1102 1.1374 O 0 0 0 0 0 0 4.0796 5.0743 2.0930 N 0 0 0 0 0 0 5.3171 4.8594 2.6811 C 0 0 0 0 0 0 6.0294 5.8012 3.2132 N 0 0 0 0 0 0 5.5341 7.1080 3.2077 C 0 0 0 0 0 0 5.9805 8.0232 2.2320 C 0 0 0 0 0 0 5.4825 9.3400 2.2143 C 0 0 0 0 0 0 4.5405 9.7563 3.1736 C 0 0 0 0 0 0 4.1162 8.8512 4.1812 C 0 0 0 0 0 0 4.6100 7.5327 4.1879 C 0 0 0 0 0 0 3.2188 9.2315 5.1529 O 0 0 0 0 0 0 3.0583 10.6397 5.2837 C 0 0 0 0 0 0 2.8843 11.2668 3.8917 C 0 0 0 0 0 0 4.0585 11.0440 3.1185 O 0 0 0 0 0 0 5.6785 3.0924 2.5587 S 0 0 0 0 0 0 -1.1193 2.8903 0.8834 Cl 0 0 0 0 0 0 -0.4758 -1.9044 -1.9860 H 0 0 0 0 0 0 -2.5728 -0.5793 -2.2093 H 0 0 0 0 0 0 -2.8377 1.5415 -0.9323 H 0 0 0 0 0 0 1.3314 -1.1377 -0.5245 H 0 0 0 0 0 0 1.0203 2.0650 1.4632 H 0 0 0 0 0 0 2.6766 1.9806 3.0371 H 0 0 0 0 0 0 4.0055 0.8872 2.7713 H 0 0 0 0 0 0 3.6640 5.9924 2.0976 H 0 0 0 0 0 0 6.7047 7.7171 1.4905 H 0 0 0 0 0 0 5.8196 10.0345 1.4592 H 0 0 0 0 0 0 4.2809 6.8506 4.9582 H 0 0 0 0 0 0 2.1838 10.8395 5.9031 H 0 0 0 0 0 0 3.9222 11.0655 5.7962 H 0 0 0 0 0 0 2.0184 10.8432 3.3809 H 0 0 0 0 0 0 2.7163 12.3405 3.9767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03867387 > 11_S_28_13_10_12 > -19.803 > 0.000141207 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC03867387-4658 $$$$ ZINC03867388 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.7308 3.5342 -1.1068 C 0 0 0 0 0 0 -3.7592 2.8518 -0.4309 C 0 0 0 0 0 0 -3.4495 1.7363 0.3692 C 0 0 0 0 0 0 -2.1151 1.3052 0.4975 C 0 0 0 0 0 0 -1.0731 1.9899 -0.1700 C 0 0 0 0 0 0 -1.3946 3.1065 -0.9814 C 0 0 0 0 0 0 0.2453 1.4834 0.0068 N 0 0 0 0 0 0 1.4313 2.0238 -0.3176 C 0 0 0 0 0 0 1.5744 3.1098 -0.8725 O 0 0 0 0 0 0 2.6636 1.1985 0.0482 C 0 0 0 0 0 0 3.7971 2.0543 0.6572 C 0 0 2 0 0 0 3.8708 3.0267 0.1683 H 0 0 0 0 0 0 5.1615 1.3938 0.5113 C 0 0 0 0 0 0 5.5902 0.9988 -0.5689 O 0 0 0 0 0 0 5.8383 1.2760 1.6539 N 0 0 0 0 0 0 5.2450 1.6970 2.8353 C 0 0 0 0 0 0 5.8194 1.6149 3.9934 N 0 0 0 0 0 0 7.1162 1.0995 4.0719 C 0 0 0 0 0 0 7.3154 -0.2287 4.5019 C 0 0 0 0 0 0 8.6163 -0.7611 4.5814 C 0 0 0 0 0 0 9.7296 0.0291 4.2395 C 0 0 0 0 0 0 9.5387 1.3786 3.8431 C 0 0 0 0 0 0 8.2347 1.9025 3.7556 C 0 0 0 0 0 0 10.6052 2.1901 3.5301 O 0 0 0 0 0 0 11.8641 1.7051 3.9835 C 0 0 0 0 0 0 11.9958 0.2151 3.6314 C 0 0 0 0 0 0 10.9869 -0.5256 4.3094 O 0 0 0 0 0 0 3.5964 2.3188 2.4291 S 0 0 0 0 0 0 -1.7667 -0.0736 1.4823 Cl 0 0 0 0 0 0 -2.9643 4.3885 -1.7263 H 0 0 0 0 0 0 -4.7837 3.1814 -0.5284 H 0 0 0 0 0 0 -4.2365 1.2075 0.8864 H 0 0 0 0 0 0 -0.6378 3.6517 -1.5244 H 0 0 0 0 0 0 0.2802 0.6046 0.5018 H 0 0 0 0 0 0 2.4014 0.3847 0.7247 H 0 0 0 0 0 0 3.0010 0.7294 -0.8774 H 0 0 0 0 0 0 6.7588 0.8663 1.6605 H 0 0 0 0 0 0 6.4696 -0.8458 4.7693 H 0 0 0 0 0 0 8.7633 -1.7820 4.9014 H 0 0 0 0 0 0 8.0992 2.9304 3.4522 H 0 0 0 0 0 0 12.6572 2.2805 3.5058 H 0 0 0 0 0 0 11.9553 1.8593 5.0597 H 0 0 0 0 0 0 11.9077 0.0617 2.5548 H 0 0 0 0 0 0 12.9731 -0.1619 3.9328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03867388 > 11_R_28_13_10_12 > -16.8877 > 0.00010546 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC03867388-4659 $$$$ ZINC03867389 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.7611 -0.4309 -2.1986 C 0 0 0 0 0 0 -7.2524 -0.3198 -2.1235 C 0 0 0 0 0 0 -6.5997 -0.3783 -0.8764 C 0 0 0 0 0 0 -5.1969 -0.2798 -0.8034 C 0 0 0 0 0 0 -4.4275 -0.1301 -1.9825 C 0 0 0 0 0 0 -5.0900 -0.0629 -3.2271 C 0 0 0 0 0 0 -6.4928 -0.1617 -3.2993 C 0 0 0 0 0 0 -3.0111 -0.0024 -1.9921 N 0 0 0 0 0 0 -2.1186 -0.3359 -1.0428 C 0 0 0 0 0 0 -2.4048 -0.8669 0.0274 O 0 0 0 0 0 0 -0.6554 -0.0422 -1.3720 C 0 0 0 0 0 0 0.1715 0.3827 -0.1368 C 0 0 1 0 0 0 -0.1051 -0.1924 0.7478 H 0 0 0 0 0 0 1.6647 0.1640 -0.3412 C 0 0 0 0 0 0 2.1297 -0.9142 -0.6991 O 0 0 0 0 0 0 2.4137 1.2420 -0.1083 N 0 0 0 0 0 0 1.7911 2.4354 0.2282 C 0 0 0 0 0 0 2.4334 3.5347 0.4663 N 0 0 0 0 0 0 3.8281 3.5344 0.3790 C 0 0 0 0 0 0 4.6050 3.4018 1.5485 C 0 0 0 0 0 0 6.0107 3.3946 1.4689 C 0 0 0 0 0 0 6.6525 3.5262 0.2232 C 0 0 0 0 0 0 5.8765 3.6979 -0.9529 C 0 0 0 0 0 0 4.4710 3.6940 -0.8684 C 0 0 0 0 0 0 6.4696 3.8589 -2.1844 O 0 0 0 0 0 0 7.8490 4.2055 -2.1299 C 0 0 0 0 0 0 8.5675 3.2917 -1.1249 C 0 0 0 0 0 0 8.0274 3.4969 0.1759 O 0 0 0 0 0 0 0.0081 2.1371 0.2455 S 0 0 0 0 0 0 -9.1504 0.1085 -3.0626 H 0 0 0 0 0 0 -9.0571 -1.4767 -2.2838 H 0 0 0 0 0 0 -9.2266 -0.0138 -1.3050 H 0 0 0 0 0 0 -7.1700 -0.4977 0.0334 H 0 0 0 0 0 0 -4.7354 -0.3152 0.1719 H 0 0 0 0 0 0 -4.5293 0.0578 -4.1422 H 0 0 0 0 0 0 -6.9823 -0.1164 -4.2614 H 0 0 0 0 0 0 -2.6201 0.3520 -2.8493 H 0 0 0 0 0 0 -0.5813 0.7183 -2.1498 H 0 0 0 0 0 0 -0.2487 -0.9601 -1.7992 H 0 0 0 0 0 0 3.4160 1.1953 -0.1999 H 0 0 0 0 0 0 4.1250 3.3013 2.5115 H 0 0 0 0 0 0 6.6015 3.2826 2.3658 H 0 0 0 0 0 0 3.8884 3.8239 -1.7686 H 0 0 0 0 0 0 8.2813 4.0919 -3.1241 H 0 0 0 0 0 0 7.9572 5.2538 -1.8476 H 0 0 0 0 0 0 8.4618 2.2437 -1.4090 H 0 0 0 0 0 0 9.6342 3.5149 -1.1032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03867389 > 12_S_29_14_11_13 > -13.3043 > 8.33432e-05 > 1 > 12_S_29_14_11_13 > 12_S_29_14_11_13 > ZINC03867389-4660 $$$$ ZINC03867390 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.3332 2.8069 -0.2551 C 0 0 0 0 0 0 2.2677 1.7305 -0.2353 C 0 0 0 0 0 0 2.3942 0.5943 -1.0586 C 0 0 0 0 0 0 1.4078 -0.4104 -1.0395 C 0 0 0 0 0 0 0.2836 -0.2936 -0.1866 C 0 0 0 0 0 0 0.1598 0.8524 0.6281 C 0 0 0 0 0 0 1.1468 1.8565 0.6085 C 0 0 0 0 0 0 -0.7645 -1.2527 -0.1227 N 0 0 0 0 0 0 -0.7658 -2.5411 -0.5092 C 0 0 0 0 0 0 0.1977 -3.1237 -0.9998 O 0 0 0 0 0 0 -2.0735 -3.3020 -0.2966 C 0 0 0 0 0 0 -1.8538 -4.7216 0.2741 C 0 0 2 0 0 0 -0.9603 -5.1876 -0.1437 H 0 0 0 0 0 0 -3.0136 -5.6575 -0.0398 C 0 0 0 0 0 0 -3.4400 -5.8202 -1.1793 O 0 0 0 0 0 0 -3.5265 -6.2712 1.0268 N 0 0 0 0 0 0 -3.0201 -5.9740 2.2839 C 0 0 0 0 0 0 -3.4603 -6.5101 3.3778 N 0 0 0 0 0 0 -4.4822 -7.4608 3.3039 C 0 0 0 0 0 0 -5.8055 -7.0901 3.6202 C 0 0 0 0 0 0 -6.8447 -8.0370 3.5459 C 0 0 0 0 0 0 -6.5713 -9.3633 3.1623 C 0 0 0 0 0 0 -5.2358 -9.7524 2.8802 C 0 0 0 0 0 0 -4.2022 -8.7986 2.9463 C 0 0 0 0 0 0 -4.9264 -11.0472 2.5311 O 0 0 0 0 0 0 -5.9431 -11.9956 2.8352 C 0 0 0 0 0 0 -7.3039 -11.4547 2.3691 C 0 0 0 0 0 0 -7.6112 -10.2609 3.0808 O 0 0 0 0 0 0 -1.7185 -4.7371 2.0717 S 0 0 0 0 0 0 4.1127 2.5773 0.4718 H 0 0 0 0 0 0 3.7936 2.8802 -1.2408 H 0 0 0 0 0 0 2.9095 3.7810 -0.0094 H 0 0 0 0 0 0 3.2478 0.4856 -1.7120 H 0 0 0 0 0 0 1.5342 -1.2587 -1.6952 H 0 0 0 0 0 0 -0.6902 0.9713 1.2836 H 0 0 0 0 0 0 1.0395 2.7229 1.2450 H 0 0 0 0 0 0 -1.6100 -0.9319 0.3193 H 0 0 0 0 0 0 -2.7534 -2.7396 0.3435 H 0 0 0 0 0 0 -2.5528 -3.3590 -1.2752 H 0 0 0 0 0 0 -4.2865 -6.9243 0.9218 H 0 0 0 0 0 0 -6.0290 -6.0757 3.9180 H 0 0 0 0 0 0 -7.8581 -7.7460 3.7790 H 0 0 0 0 0 0 -3.1890 -9.1041 2.7291 H 0 0 0 0 0 0 -5.9525 -12.1986 3.9071 H 0 0 0 0 0 0 -5.7134 -12.9339 2.3302 H 0 0 0 0 0 0 -8.0885 -12.1882 2.5549 H 0 0 0 0 0 0 -7.2951 -11.2549 1.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03867390 > 12_R_29_14_11_13 > -13.2497 > 6.03562e-05 > 1 > 12_R_29_14_11_13 > 12_R_29_14_11_13 > ZINC03867390-4661 $$$$ ZINC03867395 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.4065 -3.8127 0.2228 C 0 0 0 0 0 0 2.8677 -3.1773 -1.0733 C 0 0 1 0 0 0 1.8096 -3.4241 -1.1833 H 0 0 0 0 0 0 2.9377 -1.6407 -1.0279 C 0 0 0 0 0 0 2.6729 -1.0492 0.0171 O 0 0 0 0 0 0 3.2677 -1.0288 -2.1794 N 0 0 0 0 0 0 3.4105 0.3551 -2.4656 C 0 0 0 0 0 0 3.6429 1.3394 -1.4767 C 0 0 0 0 0 0 3.7982 2.6912 -1.8381 C 0 0 0 0 0 0 3.7361 3.0829 -3.1960 C 0 0 0 0 0 0 3.5011 2.1000 -4.1796 C 0 0 0 0 0 0 3.3500 0.7476 -3.8187 C 0 0 0 0 0 0 3.8584 4.4307 -3.6313 N 0 0 0 0 0 0 4.4416 5.4698 -3.0094 C 0 0 0 0 0 0 5.0165 5.4075 -1.9266 O 0 0 0 0 0 0 4.3865 6.8006 -3.7469 C 0 0 0 0 0 0 3.6311 -3.6516 -2.1886 O 0 0 0 0 0 0 3.2968 -4.7889 -2.8240 C 0 0 0 0 0 0 2.2982 -5.4537 -2.5581 O 0 0 0 0 0 0 4.2642 -5.0825 -3.8991 C 0 0 0 0 0 0 4.3145 -6.1967 -4.6631 C 0 0 0 0 0 0 3.5212 -7.4365 -4.5960 C 0 0 0 0 0 0 3.2821 -8.1147 -3.3818 C 0 0 0 0 0 0 2.5274 -9.3037 -3.3580 C 0 0 0 0 0 0 1.9997 -9.8447 -4.5561 C 0 0 0 0 0 0 2.2490 -9.1676 -5.7663 C 0 0 0 0 0 0 3.0029 -7.9786 -5.7889 C 0 0 0 0 0 0 1.2522 -11.0009 -4.6365 O 0 0 0 0 0 0 0.9676 -11.7330 -3.5258 C 0 0 0 0 0 0 2.0945 -12.1925 -2.9263 F 0 0 0 0 0 0 0.2405 -11.0221 -2.6283 F 0 0 0 0 0 0 2.8421 -3.4729 1.0921 H 0 0 0 0 0 0 3.3281 -4.8993 0.1908 H 0 0 0 0 0 0 4.4531 -3.5543 0.3853 H 0 0 0 0 0 0 3.4019 -1.6668 -2.9480 H 0 0 0 0 0 0 3.7127 1.0830 -0.4301 H 0 0 0 0 0 0 3.9594 3.4129 -1.0509 H 0 0 0 0 0 0 3.4428 2.3723 -5.2230 H 0 0 0 0 0 0 3.1779 0.0157 -4.5941 H 0 0 0 0 0 0 3.4986 4.6265 -4.5508 H 0 0 0 0 0 0 3.3537 7.0909 -3.9396 H 0 0 0 0 0 0 4.8521 7.5842 -3.1481 H 0 0 0 0 0 0 4.9204 6.7362 -4.6947 H 0 0 0 0 0 0 4.9924 -4.3109 -4.1002 H 0 0 0 0 0 0 5.0780 -6.2115 -5.4270 H 0 0 0 0 0 0 3.6761 -7.7255 -2.4547 H 0 0 0 0 0 0 2.3664 -9.7818 -2.4039 H 0 0 0 0 0 0 1.8544 -9.5675 -6.6885 H 0 0 0 0 0 0 3.1759 -7.4801 -6.7313 H 0 0 0 0 0 0 0.3745 -12.5972 -3.8212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 50 1 0 0 0 M END > ZINC03867395 > 2_S_17_4_1_3 > -11.8517 > 0.000139497 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03867395-4662 $$$$ ZINC03867396 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.8980 9.4835 5.5111 C 0 0 0 0 0 0 -6.4810 8.6177 4.3815 C 0 0 2 0 0 0 -7.4432 8.2326 4.7257 H 0 0 0 0 0 0 -5.5722 7.4151 4.0249 C 0 0 0 0 0 0 -4.4018 7.3925 4.4042 O 0 0 0 0 0 0 -6.1542 6.4295 3.3189 N 0 0 0 0 0 0 -5.6010 5.2473 2.7613 C 0 0 0 0 0 0 -6.5071 4.2625 2.3189 C 0 0 0 0 0 0 -6.0441 3.0828 1.7071 C 0 0 0 0 0 0 -4.6598 2.8774 1.5040 C 0 0 0 0 0 0 -3.7530 3.8584 1.9571 C 0 0 0 0 0 0 -4.2150 5.0355 2.5767 C 0 0 0 0 0 0 -4.1127 1.7199 0.8847 N 0 0 0 0 0 0 -4.7134 0.7953 0.1149 C 0 0 0 0 0 0 -5.9018 0.7931 -0.1946 O 0 0 0 0 0 0 -3.8119 -0.3163 -0.4042 C 0 0 0 0 0 0 -6.6715 9.4643 3.2420 O 0 0 0 0 0 0 -7.4556 9.0879 2.2137 C 0 0 0 0 0 0 -8.1942 8.1015 2.2403 O 0 0 0 0 0 0 -7.3292 10.0110 1.0754 C 0 0 0 0 0 0 -7.4322 9.6528 -0.2240 C 0 0 0 0 0 0 -7.5483 8.3029 -0.8081 C 0 0 0 0 0 0 -6.7756 7.2187 -0.3372 C 0 0 0 0 0 0 -6.9118 5.9373 -0.9017 C 0 0 0 0 0 0 -7.8231 5.7113 -1.9620 C 0 0 0 0 0 0 -8.5792 6.8001 -2.4409 C 0 0 0 0 0 0 -8.4466 8.0821 -1.8712 C 0 0 0 0 0 0 -8.0243 4.4918 -2.5743 O 0 0 0 0 0 0 -7.5179 3.3506 -2.0314 C 0 0 0 0 0 0 -6.1609 3.3525 -2.0464 F 0 0 0 0 0 0 -7.9611 3.1751 -0.7619 F 0 0 0 0 0 0 -6.5814 10.2887 5.7795 H 0 0 0 0 0 0 -5.7153 8.8891 6.4070 H 0 0 0 0 0 0 -4.9503 9.9345 5.2144 H 0 0 0 0 0 0 -7.1294 6.6003 3.0997 H 0 0 0 0 0 0 -7.5721 4.4015 2.4372 H 0 0 0 0 0 0 -6.7756 2.3530 1.3947 H 0 0 0 0 0 0 -2.6896 3.7280 1.8217 H 0 0 0 0 0 0 -3.4863 5.7698 2.8850 H 0 0 0 0 0 0 -3.1192 1.6018 0.9952 H 0 0 0 0 0 0 -3.3451 -0.8507 0.4230 H 0 0 0 0 0 0 -4.3917 -1.0331 -0.9866 H 0 0 0 0 0 0 -3.0331 0.0922 -1.0481 H 0 0 0 0 0 0 -7.1584 11.0494 1.3172 H 0 0 0 0 0 0 -7.3706 10.4490 -0.9512 H 0 0 0 0 0 0 -6.0631 7.3586 0.4619 H 0 0 0 0 0 0 -6.3025 5.1419 -0.4999 H 0 0 0 0 0 0 -9.2758 6.6453 -3.2513 H 0 0 0 0 0 0 -9.0470 8.8954 -2.2515 H 0 0 0 0 0 0 -7.8549 2.4998 -2.6215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 50 1 0 0 0 M END > ZINC03867396 > 2_R_17_4_1_3 > -18.5913 > 9.35677e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03867396-4663 $$$$ ZINC03867404 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.2993 2.0682 -0.7270 C 0 0 0 0 0 0 0.7484 0.6062 -0.7307 C 0 0 0 0 0 0 -0.4015 -0.2040 -0.5499 O 0 0 0 0 0 0 -0.2644 -1.5792 -0.5555 C 0 0 0 0 0 0 0.9940 -2.2257 -0.6647 C 0 0 0 0 0 0 1.0912 -3.6289 -0.6245 C 0 0 0 0 0 0 -0.0672 -4.4085 -0.4706 C 0 0 0 0 0 0 -1.3212 -3.7819 -0.3633 C 0 0 0 0 0 0 -1.4354 -2.3748 -0.4129 C 0 0 0 0 0 0 -2.6681 -1.8206 -0.3146 N 0 0 0 0 0 0 -3.6192 -2.2006 0.7260 C 0 0 0 0 0 0 -4.1283 -0.9719 1.5043 C 0 0 0 0 0 0 -4.6222 0.0683 0.5848 N 0 0 0 0 0 0 -3.6213 0.4560 -0.4192 C 0 0 0 0 0 0 -3.1548 -0.7742 -1.2115 C 0 0 0 0 0 0 -5.9046 0.4972 0.5050 C 0 0 0 0 0 0 -6.3508 1.1046 -0.4671 O 0 0 0 0 0 0 -6.8239 0.2457 1.6705 C 0 0 0 0 0 0 -8.0986 -0.3163 1.4471 C 0 0 0 0 0 0 -8.9841 -0.5338 2.5238 C 0 0 0 0 0 0 -8.6338 -0.1778 3.8436 C 0 0 0 0 0 0 -7.3524 0.4162 4.0477 C 0 0 0 0 0 0 -6.4623 0.6356 2.9793 C 0 0 0 0 0 0 -7.1396 0.7879 5.7566 S 0 0 0 0 0 0 -8.7480 0.1218 6.0439 C 0 0 0 0 0 0 -9.4133 -0.3386 4.9862 N 0 0 0 0 0 0 -9.2774 0.0866 7.3149 N 0 0 0 0 0 0 -0.1838 2.3242 0.2161 H 0 0 0 0 0 0 1.1474 2.7389 -0.8641 H 0 0 0 0 0 0 -0.4135 2.2580 -1.5298 H 0 0 0 0 0 0 1.4638 0.4393 0.0759 H 0 0 0 0 0 0 1.2352 0.3738 -1.6791 H 0 0 0 0 0 0 1.9088 -1.6651 -0.7726 H 0 0 0 0 0 0 2.0569 -4.1064 -0.7077 H 0 0 0 0 0 0 0.0028 -5.4860 -0.4390 H 0 0 0 0 0 0 -2.2055 -4.3926 -0.2602 H 0 0 0 0 0 0 -4.4571 -2.7214 0.2603 H 0 0 0 0 0 0 -3.1632 -2.9039 1.4245 H 0 0 0 0 0 0 -3.3148 -0.5493 2.0950 H 0 0 0 0 0 0 -4.8750 -1.3176 2.2172 H 0 0 0 0 0 0 -2.7717 0.9073 0.0942 H 0 0 0 0 0 0 -3.9866 1.2181 -1.1095 H 0 0 0 0 0 0 -2.3930 -0.4913 -1.9388 H 0 0 0 0 0 0 -3.9871 -1.1737 -1.7927 H 0 0 0 0 0 0 -8.3966 -0.5817 0.4414 H 0 0 0 0 0 0 -9.9549 -0.9706 2.3471 H 0 0 0 0 0 0 -5.5066 1.1037 3.1653 H 0 0 0 0 0 0 -10.2506 -0.1516 7.4328 H 0 0 0 0 0 0 -8.8393 0.5993 8.0649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03867404 > 16.0715 > 7.42352e-05 > 1 > ZINC03867404-4664 $$$$ ZINC03867410 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8505 6.6526 -3.5725 C 0 0 0 0 0 0 3.9969 5.7831 -2.4628 O 0 0 0 0 0 0 2.7980 5.6485 -1.7211 C 0 0 0 0 0 0 3.0936 4.8021 -0.4773 C 0 0 0 0 0 0 1.8905 4.5356 0.2953 N 0 0 0 0 0 0 1.1374 3.3681 0.2820 C 0 0 0 0 0 0 1.2448 2.1459 -0.4091 C 0 0 0 0 0 0 0.2816 1.1422 -0.1823 C 0 0 0 0 0 0 -0.7743 1.3668 0.7262 C 0 0 0 0 0 0 -0.8759 2.5955 1.4132 C 0 0 0 0 0 0 0.0775 3.6137 1.2012 C 0 0 0 0 0 0 0.1712 4.8764 1.7483 N 0 0 0 0 0 0 1.2663 5.3629 1.1664 C 0 0 0 0 0 0 1.8827 6.9815 1.4822 S 0 0 0 0 0 0 0.3664 7.7594 2.1292 C 0 0 0 0 0 0 0.3820 9.2811 2.0269 C 0 0 0 0 0 0 -0.1160 9.9531 2.9275 O 0 0 0 0 0 0 0.9149 9.7804 0.8986 N 0 0 0 0 0 0 1.0971 11.0704 0.5089 C 0 0 0 0 0 0 1.4249 11.4892 -0.7685 C 0 0 0 0 0 0 1.6206 12.9057 -0.8583 C 0 0 0 0 0 0 1.4091 13.5591 0.3246 C 0 0 0 0 0 0 0.9851 12.4502 1.5906 S 0 0 0 0 0 0 1.5936 10.5603 -1.9323 C 0 0 0 0 0 0 1.8785 9.3713 -1.8198 O 0 0 0 0 0 0 1.3299 11.0840 -3.1238 N 0 0 0 0 0 0 3.0827 6.2933 -4.2588 H 0 0 0 0 0 0 3.5888 7.6617 -3.2514 H 0 0 0 0 0 0 4.7914 6.7095 -4.1199 H 0 0 0 0 0 0 2.0345 5.1694 -2.3363 H 0 0 0 0 0 0 2.4202 6.6302 -1.4312 H 0 0 0 0 0 0 3.8244 5.3027 0.1590 H 0 0 0 0 0 0 3.5422 3.8530 -0.7702 H 0 0 0 0 0 0 2.0547 1.9796 -1.1032 H 0 0 0 0 0 0 0.3509 0.1967 -0.7043 H 0 0 0 0 0 0 -1.5103 0.5927 0.8974 H 0 0 0 0 0 0 -1.6826 2.7704 2.1085 H 0 0 0 0 0 0 -0.4992 7.4112 1.5655 H 0 0 0 0 0 0 0.2188 7.4541 3.1655 H 0 0 0 0 0 0 1.2530 9.0846 0.2442 H 0 0 0 0 0 0 1.9123 13.3951 -1.7756 H 0 0 0 0 0 0 1.4836 14.6149 0.5425 H 0 0 0 0 0 0 1.0221 12.0391 -3.1944 H 0 0 0 0 0 0 1.3961 10.4853 -3.9302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03867410 > -31.5331 > 8.81796e-05 > 1 > ZINC03867410-4665 $$$$ ZINC03867410 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3418 4.3591 1.7198 C 0 0 0 0 0 0 3.9857 4.0121 1.4903 O 0 0 0 0 0 0 3.1198 4.5230 2.4919 C 0 0 0 0 0 0 1.6787 4.1029 2.1707 C 0 0 0 0 0 0 1.2776 4.5023 0.8114 N 0 0 0 0 0 0 1.5274 3.6458 -0.2656 C 0 0 0 0 0 0 2.1159 2.3863 -0.3533 C 0 0 0 0 0 0 2.2061 1.8078 -1.6378 C 0 0 0 0 0 0 1.7164 2.4779 -2.7802 C 0 0 0 0 0 0 1.1236 3.7577 -2.6844 C 0 0 0 0 0 0 1.0463 4.3177 -1.4103 C 0 0 0 0 0 0 0.6984 5.6510 0.3743 C 0 0 0 0 0 0 0.2505 7.0263 1.3890 S 0 0 0 0 0 0 -1.0528 7.9650 0.5331 C 0 0 0 0 0 0 -0.5805 8.5713 -0.7865 C 0 0 0 0 0 0 -0.5127 7.8360 -1.7752 O 0 0 0 0 0 0 -0.2283 9.8650 -0.7574 N 0 0 0 0 0 0 0.2488 10.6678 -1.7482 C 0 0 0 0 0 0 0.4924 12.0256 -1.6298 C 0 0 0 0 0 0 1.0474 12.5994 -2.8192 C 0 0 0 0 0 0 1.1892 11.7004 -3.8403 C 0 0 0 0 0 0 0.6659 10.1160 -3.3643 S 0 0 0 0 0 0 0.2410 12.8027 -0.3720 C 0 0 0 0 0 0 0.1307 12.2709 0.7294 O 0 0 0 0 0 0 0.0577 14.1094 -0.5198 N 0 0 0 0 0 0 5.4785 5.4414 1.7238 H 0 0 0 0 0 0 5.6979 3.9586 2.6701 H 0 0 0 0 0 0 5.9660 3.9458 0.9275 H 0 0 0 0 0 0 3.1912 5.6116 2.5259 H 0 0 0 0 0 0 3.4076 4.1461 3.4748 H 0 0 0 0 0 0 0.9886 4.5630 2.8795 H 0 0 0 0 0 0 1.5533 3.0255 2.2798 H 0 0 0 0 0 0 2.5167 1.8867 0.5183 H 0 0 0 0 0 0 2.6685 0.8331 -1.7457 H 0 0 0 0 0 0 1.8063 2.0010 -3.7498 H 0 0 0 0 0 0 0.7579 4.2709 -3.5639 H 0 0 0 0 0 0 -1.8995 7.3051 0.3413 H 0 0 0 0 0 0 -1.4148 8.7500 1.1984 H 0 0 0 0 0 0 -0.3165 10.3365 0.1379 H 0 0 0 0 0 0 1.3260 13.6407 -2.8889 H 0 0 0 0 0 0 1.5733 11.8662 -4.8379 H 0 0 0 0 0 0 0.0852 14.5307 -1.4329 H 0 0 0 0 0 0 -0.1378 14.6561 0.3042 H 0 0 0 0 0 0 0.5471 5.5408 -0.9688 N 0 3 0 0 0 0 0.1487 6.3075 -1.5216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03867410 > -29.0983 > 0.000135662 > 1 > ZINC03867410-4666 $$$$ ZINC03867443 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.2773 -0.0458 3.2189 C 0 0 0 0 0 0 0.7857 1.3403 3.5907 C 0 0 0 0 0 0 1.7105 1.4449 4.3909 O 0 0 0 0 0 0 0.1758 2.3709 2.9801 N 0 0 0 0 0 0 0.4140 3.7653 3.1236 C 0 0 0 0 0 0 1.0348 4.3416 4.2566 C 0 0 0 0 0 0 1.2168 5.7352 4.3404 C 0 0 0 0 0 0 0.7701 6.5806 3.2979 C 0 0 0 0 0 0 0.1520 6.0041 2.1692 C 0 0 0 0 0 0 -0.0328 4.6108 2.0871 C 0 0 0 0 0 0 0.9386 7.9913 3.3016 N 0 0 0 0 0 0 1.1662 8.8292 4.3292 C 0 0 0 0 0 0 1.2531 8.4810 5.5042 O 0 0 0 0 0 0 1.3090 10.3131 3.9785 C 0 0 0 0 0 0 0.8598 10.5525 2.6444 O 0 0 0 0 0 0 0.9075 11.7976 2.1507 C 0 0 0 0 0 0 1.3483 12.7608 2.7741 O 0 0 0 0 0 0 0.4023 11.8281 0.7646 C 0 0 0 0 0 0 0.2021 12.9260 0.0015 C 0 0 0 0 0 0 0.3335 14.3584 0.3351 C 0 0 0 0 0 0 -0.2590 14.8953 1.5008 C 0 0 0 0 0 0 -0.1405 16.2654 1.8039 C 0 0 0 0 0 0 0.5673 17.1184 0.9375 C 0 0 0 0 0 0 1.1530 16.5972 -0.2313 C 0 0 0 0 0 0 1.0368 15.2264 -0.5352 C 0 0 0 0 0 0 1.7702 14.6315 -1.9839 Cl 0 0 0 0 0 0 0.8090 -0.8088 3.7884 H 0 0 0 0 0 0 -0.7858 -0.1377 3.4408 H 0 0 0 0 0 0 0.4374 -0.2415 2.1588 H 0 0 0 0 0 0 -0.5146 2.1152 2.2937 H 0 0 0 0 0 0 1.3776 3.7344 5.0813 H 0 0 0 0 0 0 1.7093 6.1298 5.2165 H 0 0 0 0 0 0 -0.1937 6.6258 1.3566 H 0 0 0 0 0 0 -0.5147 4.1981 1.2131 H 0 0 0 0 0 0 0.8234 8.4648 2.4188 H 0 0 0 0 0 0 0.7261 10.9022 4.6892 H 0 0 0 0 0 0 2.3566 10.5987 4.0893 H 0 0 0 0 0 0 0.1946 10.8684 0.3160 H 0 0 0 0 0 0 -0.1394 12.7460 -1.0074 H 0 0 0 0 0 0 -0.8074 14.2536 2.1745 H 0 0 0 0 0 0 -0.5915 16.6593 2.7034 H 0 0 0 0 0 0 0.6617 18.1696 1.1687 H 0 0 0 0 0 0 1.6962 17.2491 -0.8993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03867443 > -5.00712 > 8.74023e-05 > 1 > ZINC03867443-4667 $$$$ ZINC03867459 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7872 0.9819 -1.3417 C 0 0 0 0 0 0 -0.1957 1.5135 -0.0351 C 0 0 0 0 0 0 -0.3121 0.4995 0.9527 O 0 0 0 0 0 0 0.1606 0.7608 2.2183 C 0 0 0 0 0 0 0.7621 1.9854 2.6122 C 0 0 0 0 0 0 1.2216 2.1722 3.9339 C 0 0 0 0 0 0 1.0908 1.1436 4.8873 C 0 0 0 0 0 0 0.4858 -0.0784 4.4779 C 0 0 0 0 0 0 0.0252 -0.2742 3.1647 C 0 0 0 0 0 0 0.5104 -0.8561 5.6227 N 0 0 0 0 0 0 0.1768 -1.7955 5.7551 H 0 0 0 0 0 0 1.0839 -0.1232 6.5873 C 0 0 0 0 0 0 1.4611 1.0989 6.2197 N 0 0 0 0 0 0 1.2824 -0.7976 8.1955 S 0 0 0 0 0 0 2.1921 0.5854 8.9708 C 0 0 0 0 0 0 2.5770 0.3609 10.4325 C 0 0 0 0 0 0 3.3824 1.1227 10.9608 O 0 0 0 0 0 0 2.0039 -0.6857 11.0515 N 0 0 0 0 0 0 2.1605 -1.1391 12.3879 C 0 0 0 0 0 0 1.8703 -2.4933 12.6511 C 0 0 0 0 0 0 1.9851 -3.0049 13.9564 C 0 0 0 0 0 0 2.3811 -2.1638 15.0133 C 0 0 0 0 0 0 2.6623 -0.7979 14.7724 C 0 0 0 0 0 0 2.5435 -0.2941 13.4567 C 0 0 0 0 0 0 3.0641 0.1278 15.8700 C 0 0 0 0 0 0 3.2124 1.3392 15.7222 O 0 0 0 0 0 0 3.3041 -0.4716 17.2514 C 0 0 0 0 0 0 -1.8376 0.7193 -1.2149 H 0 0 0 0 0 0 -0.7203 1.7282 -2.1333 H 0 0 0 0 0 0 -0.2565 0.0899 -1.6746 H 0 0 0 0 0 0 0.8518 1.7782 -0.1877 H 0 0 0 0 0 0 -0.7354 2.4100 0.2739 H 0 0 0 0 0 0 0.8836 2.8015 1.9158 H 0 0 0 0 0 0 1.6781 3.1037 4.2295 H 0 0 0 0 0 0 -0.4313 -1.2054 2.8681 H 0 0 0 0 0 0 3.1031 0.7757 8.4020 H 0 0 0 0 0 0 1.5875 1.4911 8.9146 H 0 0 0 0 0 0 1.4374 -1.2566 10.4416 H 0 0 0 0 0 0 1.5655 -3.1539 11.8524 H 0 0 0 0 0 0 1.7675 -4.0458 14.1474 H 0 0 0 0 0 0 2.4561 -2.5854 16.0048 H 0 0 0 0 0 0 2.7457 0.7537 13.2818 H 0 0 0 0 0 0 4.0528 -1.2613 17.1979 H 0 0 0 0 0 0 3.6648 0.2974 17.9342 H 0 0 0 0 0 0 2.3781 -0.8811 17.6533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03867459 > -35.5598 > 0.000120009 > 1 > ZINC03867459-4668 $$$$ ZINC03867459 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.7954 2.9353 2.8527 C 0 0 0 0 0 0 -1.6886 1.8955 2.6697 C 0 0 0 0 0 0 -0.9911 1.7639 3.9015 O 0 0 0 0 0 0 0.0563 0.8758 3.9841 C 0 0 0 0 0 0 0.5028 0.0680 2.9051 C 0 0 0 0 0 0 1.5847 -0.8303 3.0434 C 0 0 0 0 0 0 2.1950 -0.8847 4.2922 C 0 0 0 0 0 0 1.7584 -0.0847 5.3669 C 0 0 0 0 0 0 0.6938 0.8000 5.2404 C 0 0 0 0 0 0 2.5822 -0.3950 6.4442 N 0 0 0 0 0 0 2.5385 -0.0293 7.4044 H 0 0 0 0 0 0 3.4893 -1.3325 6.0749 C 0 0 0 0 0 0 4.7416 -2.0679 7.0794 S 0 0 0 0 0 0 5.1838 -0.8986 8.4069 C 0 0 0 0 0 0 4.0426 -0.6412 9.3901 C 0 0 0 0 0 0 3.0802 0.0198 8.9968 O 0 0 0 0 0 0 4.1445 -1.2018 10.6070 N 0 0 0 0 0 0 3.2410 -1.1307 11.7038 C 0 0 0 0 0 0 3.3809 -2.0990 12.7197 C 0 0 0 0 0 0 2.5313 -2.0837 13.8411 C 0 0 0 0 0 0 1.5360 -1.0961 13.9628 C 0 0 0 0 0 0 1.3878 -0.1074 12.9623 C 0 0 0 0 0 0 2.2477 -0.1309 11.8409 C 0 0 0 0 0 0 0.3455 0.9553 13.0493 C 0 0 0 0 0 0 0.1415 1.7740 12.1539 O 0 0 0 0 0 0 -0.5032 1.0218 14.3140 C 0 0 0 0 0 0 -2.3815 3.9034 3.1362 H 0 0 0 0 0 0 -3.3610 3.0719 1.9306 H 0 0 0 0 0 0 -3.4954 2.6305 3.6311 H 0 0 0 0 0 0 -2.1293 0.9415 2.3758 H 0 0 0 0 0 0 -1.0104 2.2199 1.8789 H 0 0 0 0 0 0 0.0169 0.1225 1.9405 H 0 0 0 0 0 0 1.9024 -1.4352 2.2051 H 0 0 0 0 0 0 0.3450 1.4183 6.0565 H 0 0 0 0 0 0 6.0570 -1.2826 8.9355 H 0 0 0 0 0 0 5.4852 0.0497 7.9602 H 0 0 0 0 0 0 4.9522 -1.7865 10.7591 H 0 0 0 0 0 0 4.1361 -2.8688 12.6512 H 0 0 0 0 0 0 2.6424 -2.8333 14.6121 H 0 0 0 0 0 0 0.8968 -1.1134 14.8340 H 0 0 0 0 0 0 2.1320 0.6445 11.0982 H 0 0 0 0 0 0 0.1310 1.1336 15.1929 H 0 0 0 0 0 0 -1.1777 1.8767 14.2679 H 0 0 0 0 0 0 -1.1024 0.1179 14.4182 H 0 0 0 0 0 0 3.2622 -1.6440 4.7716 N 0 3 0 0 0 0 3.8051 -2.3307 4.2643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03867459 > -11.5595 > 4.61886e-05 > 1 > ZINC03867459-4669 $$$$ ZINC03867500 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.7617 0.7590 -0.8968 C 0 0 0 0 0 0 -2.5330 1.2191 -0.1393 C 0 0 0 0 0 0 -2.5873 1.3682 1.2645 C 0 0 0 0 0 0 -1.4498 1.7928 1.9794 C 0 0 0 0 0 0 -0.2656 2.0623 1.2719 C 0 0 0 0 0 0 -0.1830 1.9181 -0.1436 C 0 0 0 0 0 0 -1.3346 1.4918 -0.8369 C 0 0 0 0 0 0 1.0816 2.2394 -0.6073 N 0 0 0 0 0 0 1.7269 2.5659 0.5097 C 0 0 0 0 0 0 1.0009 2.4832 1.6333 N 0 0 0 0 0 0 1.3572 2.6985 2.5483 H 0 0 0 0 0 0 3.4049 3.0748 0.5903 S 0 0 0 0 0 0 3.8012 3.0233 -1.1937 C 0 0 0 0 0 0 5.2347 3.4191 -1.5462 C 0 0 0 0 0 0 5.5353 3.5795 -2.7265 O 0 0 0 0 0 0 6.0848 3.5789 -0.5170 N 0 0 0 0 0 0 7.4596 3.9361 -0.5233 C 0 0 0 0 0 0 8.3068 3.7628 -1.6435 C 0 0 0 0 0 0 9.6670 4.1209 -1.5679 C 0 0 0 0 0 0 10.2013 4.6675 -0.3823 C 0 0 0 0 0 0 9.3632 4.8062 0.7468 C 0 0 0 0 0 0 8.0034 4.4457 0.6745 C 0 0 0 0 0 0 11.6632 5.0215 -0.3195 C 0 0 0 0 0 0 12.4935 4.1820 -0.6667 O 0 0 0 0 0 0 12.0152 6.2587 0.1098 N 0 0 0 0 0 0 13.4280 6.5964 0.2984 C 0 0 0 0 0 0 11.0817 7.3741 0.2995 C 0 0 0 0 0 0 -4.6726 1.1145 -0.4141 H 0 0 0 0 0 0 -3.7568 1.1371 -1.9196 H 0 0 0 0 0 0 -3.7958 -0.3301 -0.9337 H 0 0 0 0 0 0 -3.5052 1.1554 1.7967 H 0 0 0 0 0 0 -1.4941 1.9062 3.0517 H 0 0 0 0 0 0 -1.2786 1.3787 -1.9084 H 0 0 0 0 0 0 3.6249 2.0159 -1.5720 H 0 0 0 0 0 0 3.1214 3.6871 -1.7291 H 0 0 0 0 0 0 5.6472 3.4788 0.3872 H 0 0 0 0 0 0 7.9381 3.3444 -2.5684 H 0 0 0 0 0 0 10.3059 3.9740 -2.4277 H 0 0 0 0 0 0 9.7640 5.1828 1.6766 H 0 0 0 0 0 0 7.3817 4.5656 1.5498 H 0 0 0 0 0 0 13.9043 6.7722 -0.6669 H 0 0 0 0 0 0 13.5588 7.4881 0.9120 H 0 0 0 0 0 0 13.9650 5.7853 0.7939 H 0 0 0 0 0 0 10.6889 7.3753 1.3162 H 0 0 0 0 0 0 11.5693 8.3347 0.1296 H 0 0 0 0 0 0 10.2416 7.3288 -0.3956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03867500 > -14.5547 > 0.000138218 > 1 > ZINC03867500-4670 $$$$ ZINC03867500 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.8990 -0.8649 0.8044 C 0 0 0 0 0 0 -0.8910 0.2174 0.4683 C 0 0 0 0 0 0 0.1744 -0.0800 -0.4106 C 0 0 0 0 0 0 1.1422 0.8879 -0.7550 C 0 0 0 0 0 0 0.9924 2.1468 -0.1839 C 0 0 0 0 0 0 -0.0665 2.4482 0.6976 C 0 0 0 0 0 0 -1.0268 1.5015 1.0440 C 0 0 0 0 0 0 1.1999 4.2896 0.4611 C 0 0 0 0 0 0 1.7470 3.3088 -0.2997 N 0 0 0 0 0 0 2.6117 3.4501 -0.8364 H 0 0 0 0 0 0 1.7886 5.9419 0.6694 S 0 0 0 0 0 0 2.8126 6.3796 -0.7732 C 0 0 0 0 0 0 4.0630 5.5123 -0.8993 C 0 0 0 0 0 0 3.9338 4.3716 -1.3486 O 0 0 0 0 0 0 5.2148 6.0305 -0.4429 N 0 0 0 0 0 0 6.5012 5.4274 -0.4107 C 0 0 0 0 0 0 6.9042 4.4058 -1.3037 C 0 0 0 0 0 0 8.1964 3.8537 -1.2142 C 0 0 0 0 0 0 9.1161 4.3269 -0.2552 C 0 0 0 0 0 0 8.7129 5.3464 0.6361 C 0 0 0 0 0 0 7.4207 5.9007 0.5494 C 0 0 0 0 0 0 10.4731 3.6820 -0.1496 C 0 0 0 0 0 0 10.5356 2.4548 -0.0873 O 0 0 0 0 0 0 11.5755 4.4711 -0.1379 N 0 0 0 0 0 0 12.8977 3.8812 0.0855 C 0 0 0 0 0 0 11.5847 5.9027 -0.4564 C 0 0 0 0 0 0 -1.5298 -1.4872 1.6206 H 0 0 0 0 0 0 -2.8562 -0.4388 1.1069 H 0 0 0 0 0 0 -2.0825 -1.5089 -0.0569 H 0 0 0 0 0 0 0.2543 -1.0756 -0.8311 H 0 0 0 0 0 0 1.9532 0.6431 -1.4284 H 0 0 0 0 0 0 -1.8422 1.7185 1.7207 H 0 0 0 0 0 0 2.2149 6.2748 -1.6796 H 0 0 0 0 0 0 3.0900 7.4322 -0.7052 H 0 0 0 0 0 0 5.1553 6.9395 -0.0090 H 0 0 0 0 0 0 6.2422 4.0276 -2.0682 H 0 0 0 0 0 0 8.4882 3.0588 -1.8871 H 0 0 0 0 0 0 9.3923 5.6977 1.3996 H 0 0 0 0 0 0 7.1420 6.6797 1.2444 H 0 0 0 0 0 0 13.2439 3.3791 -0.8188 H 0 0 0 0 0 0 13.6397 4.6297 0.3652 H 0 0 0 0 0 0 12.8711 3.1425 0.8889 H 0 0 0 0 0 0 11.4403 6.4962 0.4464 H 0 0 0 0 0 0 12.5336 6.2032 -0.9025 H 0 0 0 0 0 0 10.8092 6.1699 -1.1758 H 0 0 0 0 0 0 0.1009 3.7800 1.0761 N 0 3 0 0 0 0 -0.4799 4.3151 1.7084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 46 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03867500 > 8.10021 > 8.40266e-05 > 1 > ZINC03867500-4671 $$$$ ZINC03867523 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 12.5805 -3.0078 3.6156 C 0 0 0 0 0 0 11.3429 -2.1278 3.7990 C 0 0 0 0 0 0 10.8322 -1.8027 2.5146 O 0 0 0 0 0 0 9.7140 -1.0015 2.4377 C 0 0 0 0 0 0 9.2430 -0.6867 1.1490 C 0 0 0 0 0 0 8.1072 0.1255 0.9699 C 0 0 0 0 0 0 7.4200 0.6479 2.0907 C 0 0 0 0 0 0 7.8822 0.3247 3.3835 C 0 0 0 0 0 0 9.0191 -0.4877 3.5594 C 0 0 0 0 0 0 6.2546 1.4578 1.9987 N 0 0 0 0 0 0 5.7858 2.1608 0.9522 C 0 0 0 0 0 0 6.3434 2.2435 -0.1390 O 0 0 0 0 0 0 4.4809 2.9193 1.1847 C 0 0 0 0 0 0 3.4674 2.7185 0.0363 C 0 0 2 0 0 0 3.9658 2.6762 -0.9332 H 0 0 0 0 0 0 2.4534 3.8534 -0.0453 C 0 0 0 0 0 0 2.7894 5.0328 -0.1083 O 0 0 0 0 0 0 1.1803 3.4572 -0.0320 N 0 0 0 0 0 0 0.9013 2.1156 0.1071 C 0 0 0 0 0 0 -0.3300 1.7343 0.1330 N 0 0 0 0 0 0 -0.4183 0.3233 0.2952 N 0 0 0 0 0 0 -1.5868 -0.1863 0.2450 C 0 0 0 0 0 0 -2.9018 0.4500 0.1467 C 0 0 0 0 0 0 -3.9733 0.0025 -0.5847 C 0 0 0 0 0 0 -5.1367 0.8160 -0.4391 C 0 0 0 0 0 0 -4.9461 1.8669 0.4192 C 0 0 0 0 0 0 -3.3296 1.8746 1.0717 S 0 0 0 0 0 0 2.4800 1.2252 0.2363 S 0 0 0 0 0 0 13.0102 -3.2846 4.5782 H 0 0 0 0 0 0 12.3303 -3.9253 3.0826 H 0 0 0 0 0 0 13.3474 -2.4865 3.0424 H 0 0 0 0 0 0 11.6149 -1.2210 4.3417 H 0 0 0 0 0 0 10.5936 -2.6656 4.3819 H 0 0 0 0 0 0 9.7600 -1.0761 0.2843 H 0 0 0 0 0 0 7.7804 0.3257 -0.0393 H 0 0 0 0 0 0 7.3730 0.7022 4.2578 H 0 0 0 0 0 0 9.3380 -0.7027 4.5673 H 0 0 0 0 0 0 5.7230 1.5438 2.8493 H 0 0 0 0 0 0 4.7520 3.9728 1.2691 H 0 0 0 0 0 0 4.0302 2.6425 2.1380 H 0 0 0 0 0 0 0.4340 4.1287 -0.0962 H 0 0 0 0 0 0 -1.6444 -1.2775 0.2705 H 0 0 0 0 0 0 -3.9599 -0.8714 -1.2198 H 0 0 0 0 0 0 -6.0593 0.6013 -0.9597 H 0 0 0 0 0 0 -5.6493 2.6330 0.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03867523 > 14_R_28_16_13_15 > -18.4169 > 0.000128685 > 1 > 14_R_28_16_13_15 > 14_R_28_16_13_15 > ZINC03867523-4672 $$$$ ZINC03867540 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8148 1.1944 2.3904 C 0 0 0 0 0 0 0.0631 0.8839 1.2635 N 0 0 0 0 0 0 0.6251 1.8911 0.5495 C 0 0 0 0 0 0 0.4356 3.0819 0.7952 O 0 0 0 0 0 0 1.5278 1.4582 -0.5747 C 0 0 0 0 0 0 2.2041 2.4357 -1.3399 C 0 0 0 0 0 0 3.0758 2.0555 -2.3739 C 0 0 0 0 0 0 3.2821 0.6926 -2.6406 C 0 0 0 0 0 0 2.6107 -0.2871 -1.8845 C 0 0 0 0 0 0 1.7066 0.0721 -0.8479 C 0 0 0 0 0 0 0.9449 -0.8968 0.0116 C 0 0 0 0 0 0 0.2128 -0.4621 0.9934 N 0 0 0 0 0 0 0.9804 -2.3834 -0.2352 C 0 0 0 0 0 0 1.4487 -2.9129 -1.2438 O 0 0 0 0 0 0 0.4131 -3.1284 0.7297 N 0 0 0 0 0 0 0.0939 -4.5480 0.6307 C 0 0 1 0 0 0 0.9456 -5.0667 0.1856 H 0 0 0 0 0 0 -0.1583 -5.1775 2.0133 C 0 0 0 0 0 0 1.0734 -5.1469 2.9300 C 0 0 0 0 0 0 0.7221 -5.9163 4.5332 S 0 0 0 0 0 0 2.3402 -5.7391 5.3304 C 0 0 0 0 0 0 -1.0653 -4.6880 -0.3150 C 0 0 0 0 0 0 -0.8665 -4.6775 -1.6428 N 0 0 0 0 0 0 0.0440 -4.5016 -2.0493 H 0 0 0 0 0 0 -2.1089 -4.7093 -2.2450 C 0 0 0 0 0 0 -2.5548 -4.7169 -3.5779 C 0 0 0 0 0 0 -3.9412 -4.7442 -3.8315 C 0 0 0 0 0 0 -4.8584 -4.7582 -2.7585 C 0 0 0 0 0 0 -4.3977 -4.7421 -1.4237 C 0 0 0 0 0 0 -3.0159 -4.7166 -1.1451 C 0 0 0 0 0 0 -2.3431 -4.6782 0.0645 N 0 0 0 0 0 0 -1.1858 0.2961 2.8858 H 0 0 0 0 0 0 -0.2858 1.7907 3.1355 H 0 0 0 0 0 0 -1.6791 1.7688 2.0531 H 0 0 0 0 0 0 2.0576 3.4864 -1.1283 H 0 0 0 0 0 0 3.5909 2.8081 -2.9541 H 0 0 0 0 0 0 3.9601 0.3942 -3.4276 H 0 0 0 0 0 0 2.8274 -1.3123 -2.1333 H 0 0 0 0 0 0 -0.0330 -2.6184 1.4785 H 0 0 0 0 0 0 -0.9958 -4.6768 2.5010 H 0 0 0 0 0 0 -0.4703 -6.2136 1.8746 H 0 0 0 0 0 0 1.9046 -5.6737 2.4599 H 0 0 0 0 0 0 1.3987 -4.1203 3.1008 H 0 0 0 0 0 0 3.1081 -6.2624 4.7603 H 0 0 0 0 0 0 2.6171 -4.6876 5.4074 H 0 0 0 0 0 0 2.3107 -6.1614 6.3351 H 0 0 0 0 0 0 -1.8484 -4.7044 -4.3935 H 0 0 0 0 0 0 -4.3047 -4.7536 -4.8505 H 0 0 0 0 0 0 -5.9208 -4.7782 -2.9594 H 0 0 0 0 0 0 -5.0933 -4.7468 -0.5997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03867540 > 16_S_15_22_18_17 > 14.1381 > 8.92835e-05 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC03867540-4673 $$$$ ZINC03867540 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.4174 1.2113 2.8428 C 0 0 0 0 0 0 0.8913 0.9102 1.4922 N 0 0 0 0 0 0 1.4043 1.9068 0.7259 C 0 0 0 0 0 0 1.4719 3.0766 1.0963 O 0 0 0 0 0 0 1.9098 1.4818 -0.6269 C 0 0 0 0 0 0 2.5351 2.4306 -1.4672 C 0 0 0 0 0 0 3.0521 2.0465 -2.7158 C 0 0 0 0 0 0 2.9564 0.7066 -3.1246 C 0 0 0 0 0 0 2.3318 -0.2444 -2.2951 C 0 0 0 0 0 0 1.7763 0.1263 -1.0404 C 0 0 0 0 0 0 1.0907 -0.8110 -0.0899 C 0 0 0 0 0 0 0.7209 -0.4001 1.0858 N 0 0 0 0 0 0 0.7763 -2.2388 -0.4632 C 0 0 0 0 0 0 0.8313 -2.6868 -1.6086 O 0 0 0 0 0 0 0.3905 -3.0147 0.5680 N 0 0 0 0 0 0 -0.0496 -4.4143 0.5763 C 0 0 1 0 0 0 0.8158 -5.0052 0.2686 H 0 0 0 0 0 0 -0.4149 -4.8406 2.0135 C 0 0 0 0 0 0 0.7277 -4.7001 3.0319 C 0 0 0 0 0 0 0.1808 -5.2693 4.6596 S 0 0 0 0 0 0 1.7016 -5.0306 5.6195 C 0 0 0 0 0 0 -1.1565 -4.7416 -0.4037 C 0 0 0 0 0 0 -1.1836 -4.3927 -1.7153 N 0 0 0 0 0 0 -0.4375 -3.8026 -2.1018 H 0 0 0 0 0 0 -2.3389 -4.8642 -2.3241 C 0 0 0 0 0 0 -2.8101 -4.7542 -3.6278 C 0 0 0 0 0 0 -4.0516 -5.3681 -3.9030 C 0 0 0 0 0 0 -4.7711 -6.0540 -2.9011 C 0 0 0 0 0 0 -4.2816 -6.1551 -1.5799 C 0 0 0 0 0 0 -3.0571 -5.5459 -1.3217 C 0 0 0 0 0 0 0.0606 0.3236 3.3662 H 0 0 0 0 0 0 1.2185 1.6489 3.4413 H 0 0 0 0 0 0 -0.4024 1.9309 2.8082 H 0 0 0 0 0 0 2.6287 3.4605 -1.1483 H 0 0 0 0 0 0 3.5334 2.7773 -3.3513 H 0 0 0 0 0 0 3.3695 0.4062 -4.0774 H 0 0 0 0 0 0 2.3122 -1.2574 -2.6606 H 0 0 0 0 0 0 0.3629 -2.5250 1.4540 H 0 0 0 0 0 0 -1.2794 -4.2725 2.3614 H 0 0 0 0 0 0 -0.7142 -5.8897 2.0128 H 0 0 0 0 0 0 1.5924 -5.2894 2.7228 H 0 0 0 0 0 0 1.0570 -3.6643 3.1212 H 0 0 0 0 0 0 2.5151 -5.6303 5.2104 H 0 0 0 0 0 0 2.0026 -3.9828 5.6137 H 0 0 0 0 0 0 1.5424 -5.3339 6.6550 H 0 0 0 0 0 0 -2.2658 -4.2310 -4.4026 H 0 0 0 0 0 0 -4.4628 -5.3130 -4.9042 H 0 0 0 0 0 0 -5.7204 -6.5111 -3.1551 H 0 0 0 0 0 0 -4.8477 -6.6832 -0.8247 H 0 0 0 0 0 0 -2.2995 -5.4476 -0.1551 N 0 3 0 0 0 0 -2.5412 -5.8309 0.7501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 50 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867540 > 16_S_15_22_18_17 > 42.6172 > 6.71485e-05 > 1 > 16_S_15_22_18_17 > 16_S_15_22_18_17 > ZINC03867540-4674 $$$$ ZINC03867541 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.3232 -1.6684 2.9628 C 0 0 0 0 0 0 -5.5240 -0.5900 1.9968 N 0 0 0 0 0 0 -6.7730 -0.3032 1.5524 C 0 0 0 0 0 0 -7.7801 -0.9007 1.9312 O 0 0 0 0 0 0 -6.8561 0.8023 0.5337 C 0 0 0 0 0 0 -8.1064 1.1311 -0.0379 C 0 0 0 0 0 0 -8.2021 2.1358 -1.0156 C 0 0 0 0 0 0 -7.0433 2.8098 -1.4333 C 0 0 0 0 0 0 -5.7944 2.4898 -0.8672 C 0 0 0 0 0 0 -5.6754 1.4943 0.1403 C 0 0 0 0 0 0 -4.3909 1.0839 0.8014 C 0 0 0 0 0 0 -4.3779 0.0930 1.6414 N 0 0 0 0 0 0 -3.0952 1.8053 0.5382 C 0 0 0 0 0 0 -3.0094 2.9049 -0.0059 O 0 0 0 0 0 0 -2.0001 1.1738 0.9847 N 0 0 0 0 0 0 -0.6425 1.6891 1.0140 C 0 0 2 0 0 0 -0.6584 2.7791 1.0771 H 0 0 0 0 0 0 0.1750 1.2456 -0.2139 C 0 0 0 0 0 0 -0.3360 1.8167 -1.5443 C 0 0 0 0 0 0 0.7846 1.4102 -2.9104 S 0 0 0 0 0 0 -0.1121 2.1859 -4.2811 C 0 0 0 0 0 0 -0.0653 1.1441 2.2854 C 0 0 0 0 0 0 0.7845 1.8668 3.0340 N 0 0 0 0 0 0 1.0865 2.8021 2.8165 H 0 0 0 0 0 0 1.1327 1.0852 4.1205 C 0 0 0 0 0 0 1.9671 1.2744 5.2357 C 0 0 0 0 0 0 2.0932 0.2320 6.1763 C 0 0 0 0 0 0 1.3899 -0.9780 5.9932 C 0 0 0 0 0 0 0.5543 -1.1563 4.8690 C 0 0 0 0 0 0 0.4120 -0.1283 3.9153 C 0 0 0 0 0 0 -0.3404 -0.0772 2.7544 N 0 0 0 0 0 0 -4.2708 -1.8042 3.2169 H 0 0 0 0 0 0 -5.8646 -1.4587 3.8866 H 0 0 0 0 0 0 -5.6931 -2.6140 2.5634 H 0 0 0 0 0 0 -8.9987 0.6034 0.2709 H 0 0 0 0 0 0 -9.1610 2.3809 -1.4500 H 0 0 0 0 0 0 -7.1092 3.5753 -2.1933 H 0 0 0 0 0 0 -4.9437 3.0334 -1.2432 H 0 0 0 0 0 0 -2.1148 0.3100 1.5059 H 0 0 0 0 0 0 0.1977 0.1562 -0.2676 H 0 0 0 0 0 0 1.2094 1.5605 -0.0724 H 0 0 0 0 0 0 -1.3250 1.4195 -1.7736 H 0 0 0 0 0 0 -0.4350 2.9008 -1.4774 H 0 0 0 0 0 0 -0.2220 3.2569 -4.1097 H 0 0 0 0 0 0 0.4306 2.0402 -5.2153 H 0 0 0 0 0 0 -1.1041 1.7464 -4.3869 H 0 0 0 0 0 0 2.5047 2.1999 5.3737 H 0 0 0 0 0 0 2.7311 0.3574 7.0413 H 0 0 0 0 0 0 1.4922 -1.7742 6.7180 H 0 0 0 0 0 0 0.0166 -2.0797 4.7241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03867541 > 16_R_15_22_18_17 > 13.9475 > 9.03178e-05 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC03867541-4675 $$$$ ZINC03867541 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5684 -1.8859 -0.7482 C 0 0 0 0 0 0 -5.6592 -0.6038 -0.0501 N 0 0 0 0 0 0 -6.8748 -0.1349 0.3319 C 0 0 0 0 0 0 -7.9237 -0.7478 0.1460 O 0 0 0 0 0 0 -6.8626 1.2156 0.9968 C 0 0 0 0 0 0 -8.0850 1.8256 1.3587 C 0 0 0 0 0 0 -8.0991 3.1039 1.9415 C 0 0 0 0 0 0 -6.8890 3.7837 2.1540 C 0 0 0 0 0 0 -5.6665 3.1817 1.7998 C 0 0 0 0 0 0 -5.6254 1.8780 1.2350 C 0 0 0 0 0 0 -4.3758 1.1532 0.8282 C 0 0 0 0 0 0 -4.4494 0.0122 0.2113 N 0 0 0 0 0 0 -3.0017 1.6923 1.1411 C 0 0 0 0 0 0 -2.7775 2.6111 1.9293 O 0 0 0 0 0 0 -1.9956 1.0644 0.5025 N 0 0 0 0 0 0 -0.5463 1.2678 0.6061 C 0 0 2 0 0 0 -0.3538 2.2724 0.2234 H 0 0 0 0 0 0 0.1899 0.2720 -0.3143 C 0 0 0 0 0 0 -0.1945 0.3696 -1.7992 C 0 0 0 0 0 0 0.7665 -0.8183 -2.7677 S 0 0 0 0 0 0 0.1482 -0.4596 -4.4352 C 0 0 0 0 0 0 0.0036 1.2389 2.0166 C 0 0 0 0 0 0 -0.5034 1.9140 3.0796 N 0 0 0 0 0 0 -1.3703 2.4540 2.9748 H 0 0 0 0 0 0 0.2518 1.6720 4.2192 C 0 0 0 0 0 0 0.1243 2.1236 5.5283 C 0 0 0 0 0 0 1.0910 1.6656 6.4500 C 0 0 0 0 0 0 2.1283 0.7935 6.0554 C 0 0 0 0 0 0 2.2437 0.3403 4.7225 C 0 0 0 0 0 0 1.2847 0.7990 3.8241 C 0 0 0 0 0 0 -4.5448 -2.1351 -1.0297 H 0 0 0 0 0 0 -5.9469 -2.6919 -0.1170 H 0 0 0 0 0 0 -6.1679 -1.8689 -1.6602 H 0 0 0 0 0 0 -9.0215 1.3140 1.1791 H 0 0 0 0 0 0 -9.0388 3.5662 2.2115 H 0 0 0 0 0 0 -6.8998 4.7745 2.5862 H 0 0 0 0 0 0 -4.7787 3.7672 1.9703 H 0 0 0 0 0 0 -2.3064 0.3117 -0.0994 H 0 0 0 0 0 0 0.0242 -0.7489 0.0344 H 0 0 0 0 0 0 1.2645 0.4498 -0.2507 H 0 0 0 0 0 0 -1.2542 0.1617 -1.9512 H 0 0 0 0 0 0 -0.0035 1.3741 -2.1802 H 0 0 0 0 0 0 0.3519 0.5760 -4.7087 H 0 0 0 0 0 0 0.6382 -1.1068 -5.1636 H 0 0 0 0 0 0 -0.9266 -0.6319 -4.4950 H 0 0 0 0 0 0 -0.6669 2.7923 5.8402 H 0 0 0 0 0 0 1.0377 1.9892 7.4829 H 0 0 0 0 0 0 2.8496 0.4660 6.7950 H 0 0 0 0 0 0 3.0442 -0.3294 4.4388 H 0 0 0 0 0 0 1.0980 0.5543 2.4640 N 0 3 0 0 0 0 1.6719 -0.0388 1.8778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 50 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867541 > 16_R_15_22_18_17 > 42.6172 > 0.000101215 > 1 > 16_R_15_22_18_17 > 16_R_15_22_18_17 > ZINC03867541-4676 $$$$ ZINC03867581 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.9336 -1.0538 -2.7526 C 0 0 0 0 0 0 -3.6817 -2.0465 -3.4151 C 0 0 0 0 0 0 -5.0762 -2.1131 -3.2397 C 0 0 0 0 0 0 -5.7230 -1.1839 -2.4042 C 0 0 0 0 0 0 -4.9775 -0.1901 -1.7403 C 0 0 0 0 0 0 -3.5723 -0.1253 -1.9031 C 0 0 0 0 0 0 -2.7551 0.8568 -1.2847 N 0 0 0 0 0 0 -2.9900 1.5817 -0.1774 C 0 0 0 0 0 0 -3.9969 1.4870 0.5187 O 0 0 0 0 0 0 -1.9020 2.5764 0.2252 C 0 0 0 0 0 0 -0.7015 1.8751 0.8964 C 0 0 1 0 0 0 -1.0106 0.9666 1.4163 H 0 0 0 0 0 0 0.3813 1.5173 -0.1183 C 0 0 0 0 0 0 0.1236 0.9051 -1.1536 O 0 0 0 0 0 0 1.6033 1.9425 0.1995 N 0 0 0 0 0 0 1.7668 2.7229 1.3344 C 0 0 0 0 0 0 2.9108 3.1904 1.7215 N 0 0 0 0 0 0 4.0487 2.9087 0.9606 C 0 0 0 0 0 0 4.9235 1.8784 1.3632 C 0 0 0 0 0 0 6.0694 1.5825 0.6005 C 0 0 0 0 0 0 6.3554 2.3162 -0.5661 C 0 0 0 0 0 0 5.4994 3.3793 -0.9555 C 0 0 0 0 0 0 4.3496 3.6642 -0.1944 C 0 0 0 0 0 0 5.7629 4.1371 -2.0736 O 0 0 0 0 0 0 7.0972 4.0245 -2.5563 C 0 0 0 0 0 0 7.4975 2.5419 -2.6124 C 0 0 0 0 0 0 7.4729 1.9910 -1.3001 O 0 0 0 0 0 0 0.1378 2.9342 2.0894 S 0 0 0 0 0 0 -5.9909 -3.3284 -4.0521 Cl 0 0 0 0 0 0 -1.8631 -1.0170 -2.8974 H 0 0 0 0 0 0 -3.1869 -2.7584 -4.0591 H 0 0 0 0 0 0 -6.7940 -1.2316 -2.2737 H 0 0 0 0 0 0 -5.5048 0.5157 -1.1157 H 0 0 0 0 0 0 -1.8171 0.9433 -1.6615 H 0 0 0 0 0 0 -2.3495 3.2860 0.9222 H 0 0 0 0 0 0 -1.5983 3.1632 -0.6431 H 0 0 0 0 0 0 2.3901 1.7424 -0.3979 H 0 0 0 0 0 0 4.7172 1.3087 2.2581 H 0 0 0 0 0 0 6.7315 0.7866 0.9074 H 0 0 0 0 0 0 3.7044 4.4755 -0.4983 H 0 0 0 0 0 0 7.1529 4.4716 -3.5489 H 0 0 0 0 0 0 7.7742 4.5853 -1.9101 H 0 0 0 0 0 0 6.8226 1.9824 -3.2617 H 0 0 0 0 0 0 8.5022 2.4347 -3.0213 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03867581 > 11_S_28_13_10_12 > -19.6009 > 0.00016147 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC03867581-4677 $$$$ ZINC03867582 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.2973 1.4997 2.4569 C 0 0 0 0 0 0 -6.5953 1.0837 2.8122 C 0 0 0 0 0 0 -6.9650 -0.2669 2.6769 C 0 0 0 0 0 0 -6.0342 -1.2022 2.1895 C 0 0 0 0 0 0 -4.7356 -0.7890 1.8332 C 0 0 0 0 0 0 -4.3594 0.5714 1.9547 C 0 0 0 0 0 0 -3.0640 1.0627 1.6347 N 0 0 0 0 0 0 -2.1257 0.5234 0.8359 C 0 0 0 0 0 0 -2.2589 -0.5321 0.2223 O 0 0 0 0 0 0 -0.8252 1.3134 0.6995 C 0 0 0 0 0 0 -0.3098 1.3717 -0.7566 C 0 0 2 0 0 0 -0.4849 0.4316 -1.2816 H 0 0 0 0 0 0 1.1889 1.6323 -0.8300 C 0 0 0 0 0 0 2.0064 0.9552 -0.2137 O 0 0 0 0 0 0 1.5289 2.6598 -1.6084 N 0 0 0 0 0 0 0.5285 3.4080 -2.2122 C 0 0 0 0 0 0 0.7598 4.4289 -2.9750 N 0 0 0 0 0 0 2.0832 4.7943 -3.2367 C 0 0 0 0 0 0 2.6523 5.8914 -2.5577 C 0 0 0 0 0 0 3.9855 6.2676 -2.8091 C 0 0 0 0 0 0 4.7599 5.5568 -3.7451 C 0 0 0 0 0 0 4.1811 4.4760 -4.4601 C 0 0 0 0 0 0 2.8505 4.0980 -4.1972 C 0 0 0 0 0 0 4.8982 3.7770 -5.4042 O 0 0 0 0 0 0 6.0763 4.4374 -5.8532 C 0 0 0 0 0 0 6.8561 4.9732 -4.6424 C 0 0 0 0 0 0 6.0656 5.9369 -3.9549 O 0 0 0 0 0 0 -1.0600 2.7061 -1.7087 S 0 0 0 0 0 0 -8.5539 -0.7745 3.1137 Cl 0 0 0 0 0 0 -5.0358 2.5418 2.5679 H 0 0 0 0 0 0 -7.3106 1.7995 3.1894 H 0 0 0 0 0 0 -6.3155 -2.2403 2.0908 H 0 0 0 0 0 0 -4.0442 -1.5375 1.4758 H 0 0 0 0 0 0 -2.8384 1.9659 2.0185 H 0 0 0 0 0 0 -0.0968 0.8099 1.3371 H 0 0 0 0 0 0 -0.9361 2.3211 1.1003 H 0 0 0 0 0 0 2.4984 2.9024 -1.7368 H 0 0 0 0 0 0 2.0684 6.4473 -1.8381 H 0 0 0 0 0 0 4.4203 7.1021 -2.2793 H 0 0 0 0 0 0 2.4191 3.2736 -4.7461 H 0 0 0 0 0 0 5.8108 5.2478 -6.5337 H 0 0 0 0 0 0 6.6855 3.7295 -6.4154 H 0 0 0 0 0 0 7.7843 5.4442 -4.9661 H 0 0 0 0 0 0 7.1244 4.1620 -3.9640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03867582 > 11_R_28_13_10_12 > -15.2293 > 0.000102216 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC03867582-4678 $$$$ ZINC03867616 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.0417 -0.0914 2.7082 C 0 0 0 0 0 0 0.5339 1.2687 3.0782 C 0 0 0 0 0 0 1.5533 1.3233 3.7598 O 0 0 0 0 0 0 -0.1282 2.3353 2.5980 N 0 0 0 0 0 0 0.1522 3.7174 2.7782 C 0 0 0 0 0 0 0.9059 4.2280 3.8610 C 0 0 0 0 0 0 1.1235 5.6130 3.9899 C 0 0 0 0 0 0 0.5812 6.5149 3.0448 C 0 0 0 0 0 0 -0.1691 6.0039 1.9658 C 0 0 0 0 0 0 -0.3899 4.6192 1.8392 C 0 0 0 0 0 0 0.7782 7.9209 3.0970 N 0 0 0 0 0 0 1.1259 8.7038 4.1344 C 0 0 0 0 0 0 1.3198 8.2962 5.2769 O 0 0 0 0 0 0 1.2584 10.2026 3.8459 C 0 0 0 0 0 0 0.9582 10.4763 2.4765 O 0 0 0 0 0 0 1.0012 11.7419 2.0371 C 0 0 0 0 0 0 1.2925 12.7003 2.7491 O 0 0 0 0 0 0 0.7033 11.8023 0.5930 C 0 0 0 0 0 0 0.5094 12.9160 -0.1485 C 0 0 0 0 0 0 0.4403 14.3319 0.2544 C 0 0 0 0 0 0 -0.3150 14.7644 1.3678 C 0 0 0 0 0 0 -0.3612 16.1290 1.7146 C 0 0 0 0 0 0 0.3423 17.0749 0.9474 C 0 0 0 0 0 0 1.0904 16.6554 -0.1674 C 0 0 0 0 0 0 1.1368 15.2902 -0.5127 C 0 0 0 0 0 0 0.2964 18.3864 1.2781 F 0 0 0 0 0 0 -1.0707 -0.1809 3.0560 H 0 0 0 0 0 0 -0.0173 -0.2374 1.6285 H 0 0 0 0 0 0 0.5423 -0.8876 3.1711 H 0 0 0 0 0 0 -0.9023 2.1228 1.9906 H 0 0 0 0 0 0 1.3252 3.5754 4.6124 H 0 0 0 0 0 0 1.7174 5.9573 4.8234 H 0 0 0 0 0 0 -0.5904 6.6700 1.2274 H 0 0 0 0 0 0 -0.9740 4.2569 1.0061 H 0 0 0 0 0 0 0.5940 8.4379 2.2510 H 0 0 0 0 0 0 0.5786 10.7467 4.5043 H 0 0 0 0 0 0 2.2760 10.5171 4.0847 H 0 0 0 0 0 0 0.6603 10.8528 0.0811 H 0 0 0 0 0 0 0.3409 12.7570 -1.2035 H 0 0 0 0 0 0 -0.8632 14.0516 1.9656 H 0 0 0 0 0 0 -0.9344 16.4531 2.5702 H 0 0 0 0 0 0 1.6289 17.3845 -0.7541 H 0 0 0 0 0 0 1.7183 14.9810 -1.3690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03867616 > -10.7887 > 9.02921e-05 > 1 > ZINC03867616-4679 $$$$ ZINC03867617 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.1719 0.0848 -1.4802 C 0 0 0 0 0 0 1.0191 1.0790 -1.5096 C 0 0 0 0 0 0 0.7847 1.6933 -2.5465 O 0 0 0 0 0 0 0.3209 1.1975 -0.3670 N 0 0 0 0 0 0 -0.7942 2.0292 -0.0710 C 0 0 0 0 0 0 -1.5446 1.7156 1.0811 C 0 0 0 0 0 0 -2.6536 2.4988 1.4534 C 0 0 0 0 0 0 -3.0252 3.6248 0.6818 C 0 0 0 0 0 0 -2.2745 3.9393 -0.4694 C 0 0 0 0 0 0 -1.1655 3.1562 -0.8416 C 0 0 0 0 0 0 -4.1372 4.4582 0.9785 N 0 0 0 0 0 0 -4.8629 4.5697 2.1052 C 0 0 0 0 0 0 -4.6607 3.9250 3.1312 O 0 0 0 0 0 0 -6.0069 5.5831 2.0827 C 0 0 0 0 0 0 -6.0896 6.6157 0.5767 S 0 0 0 0 0 0 -7.4941 7.6020 0.9836 C 0 0 0 0 0 0 -8.1961 7.4494 2.1047 N 0 0 0 0 0 0 -9.1714 8.4175 1.9819 C 0 0 0 0 0 0 -10.2280 8.7636 2.8505 C 0 0 0 0 0 0 -11.1185 9.8053 2.5130 C 0 0 0 0 0 0 -10.9626 10.5132 1.3026 C 0 0 0 0 0 0 -9.9139 10.1838 0.4203 C 0 0 0 0 0 0 -9.0295 9.1432 0.7642 C 0 0 0 0 0 0 -7.9214 8.5752 0.1457 N 0 0 0 0 0 0 -7.3420 8.9480 -1.1332 C 0 0 0 0 0 0 1.8041 -0.9229 -1.2877 H 0 0 0 0 0 0 2.6911 0.0787 -2.4391 H 0 0 0 0 0 0 2.8917 0.3538 -0.7072 H 0 0 0 0 0 0 0.6049 0.5780 0.3741 H 0 0 0 0 0 0 -1.2850 0.8636 1.6919 H 0 0 0 0 0 0 -3.2069 2.2092 2.3337 H 0 0 0 0 0 0 -2.5356 4.7919 -1.0791 H 0 0 0 0 0 0 -0.6115 3.4468 -1.7213 H 0 0 0 0 0 0 -4.4159 5.1080 0.2572 H 0 0 0 0 0 0 -6.9446 5.0383 2.1971 H 0 0 0 0 0 0 -5.9059 6.2305 2.9545 H 0 0 0 0 0 0 -10.3449 8.2205 3.7758 H 0 0 0 0 0 0 -11.9251 10.0624 3.1865 H 0 0 0 0 0 0 -11.6509 11.3104 1.0531 H 0 0 0 0 0 0 -9.7918 10.7232 -0.5063 H 0 0 0 0 0 0 -7.3664 8.0941 -1.8112 H 0 0 0 0 0 0 -7.8989 9.7693 -1.5832 H 0 0 0 0 0 0 -6.3073 9.2615 -0.9911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03867617 > -21.9264 > 0.000112619 > 1 > ZINC03867617-4680 $$$$ ZINC03867617 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6911 6.5531 0.7992 C 0 0 0 0 0 0 -0.7737 6.2099 0.5697 C 0 0 0 0 0 0 -1.5199 7.0372 0.0448 O 0 0 0 0 0 0 -1.1798 5.0054 1.0030 N 0 0 0 0 0 0 -2.4770 4.4501 0.8702 C 0 0 0 0 0 0 -3.0131 3.7150 1.9472 C 0 0 0 0 0 0 -4.3059 3.1636 1.8566 C 0 0 0 0 0 0 -5.0689 3.3293 0.6781 C 0 0 0 0 0 0 -4.5043 4.0040 -0.4235 C 0 0 0 0 0 0 -3.2202 4.5712 -0.3256 C 0 0 0 0 0 0 -6.3996 2.8567 0.5546 N 0 0 0 0 0 0 -7.3662 2.9956 1.4770 C 0 0 0 0 0 0 -7.1631 3.3301 2.6440 O 0 0 0 0 0 0 -8.8063 2.9295 0.9752 C 0 0 0 0 0 0 -9.5273 4.6018 0.8035 S 0 0 0 0 0 0 -8.1590 5.7149 0.7159 C 0 0 0 0 0 0 -6.3191 6.8715 1.3038 C 0 0 0 0 0 0 -5.2449 7.4484 1.9764 C 0 0 0 0 0 0 -4.2673 8.0824 1.1777 C 0 0 0 0 0 0 -4.3925 8.1497 -0.2263 C 0 0 0 0 0 0 -5.4982 7.5809 -0.8959 C 0 0 0 0 0 0 -6.4392 6.9291 -0.1030 C 0 0 0 0 0 0 -7.5907 6.2051 -0.4196 N 0 0 0 0 0 0 -7.9693 6.0541 -1.8300 C 0 0 0 0 0 0 0.9146 6.5962 1.8652 H 0 0 0 0 0 0 1.3381 5.8087 0.3346 H 0 0 0 0 0 0 0.9289 7.5242 0.3634 H 0 0 0 0 0 0 -0.5084 4.4638 1.5270 H 0 0 0 0 0 0 -2.4497 3.5855 2.8604 H 0 0 0 0 0 0 -4.7066 2.6230 2.7030 H 0 0 0 0 0 0 -5.0592 4.1216 -1.3429 H 0 0 0 0 0 0 -2.8090 5.0997 -1.1741 H 0 0 0 0 0 0 -6.7015 2.6162 -0.3780 H 0 0 0 0 0 0 -8.8527 2.4196 0.0127 H 0 0 0 0 0 0 -9.4092 2.3480 1.6736 H 0 0 0 0 0 0 -5.1308 7.3910 3.0502 H 0 0 0 0 0 0 -3.3820 8.5071 1.6385 H 0 0 0 0 0 0 -3.5979 8.6204 -0.7957 H 0 0 0 0 0 0 -5.5796 7.6215 -1.9727 H 0 0 0 0 0 0 -8.1169 7.0387 -2.2763 H 0 0 0 0 0 0 -7.1856 5.5166 -2.3653 H 0 0 0 0 0 0 -8.9020 5.4933 -1.9053 H 0 0 0 0 0 0 -7.4111 6.1392 1.7671 N 0 3 0 0 0 0 -7.5848 5.8198 2.7124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 43 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03867617 > -8.97572 > 9.21894e-05 > 1 > ZINC03867617-4681 $$$$ ZINC03867623 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.1212 -2.2805 -2.0874 C 0 0 0 0 0 0 -8.8077 -3.0326 -1.8444 C 0 0 0 0 0 0 -7.8710 -2.2842 -0.8864 C 0 0 0 0 0 0 -6.5556 -3.0398 -0.6437 C 0 0 0 0 0 0 -5.6764 -2.3109 0.2575 N 0 0 0 0 0 0 -4.7162 -1.3756 -0.1082 C 0 0 0 0 0 0 -4.2914 -0.8508 -1.3453 C 0 0 0 0 0 0 -3.2612 0.1142 -1.3602 C 0 0 0 0 0 0 -2.6838 0.5380 -0.1442 C 0 0 0 0 0 0 -3.1045 0.0037 1.0893 C 0 0 0 0 0 0 -4.1322 -0.9574 1.1234 C 0 0 0 0 0 0 -4.7077 -1.6073 2.1951 N 0 0 0 0 0 0 -5.6176 -2.3875 1.6103 C 0 0 0 0 0 0 -6.6910 -3.4607 2.5126 S 0 0 0 0 0 0 -6.2703 -2.9655 4.2077 C 0 0 0 0 0 0 -7.1283 -3.7451 5.1848 C 0 0 0 0 0 0 -6.6703 -4.9719 5.7109 C 0 0 0 0 0 0 -7.4732 -5.6980 6.6129 C 0 0 0 0 0 0 -8.7370 -5.2009 6.9882 C 0 0 0 0 0 0 -9.1990 -3.9805 6.4604 C 0 0 0 0 0 0 -8.3971 -3.2544 5.5598 C 0 0 0 0 0 0 -10.4145 -3.5053 6.8190 F 0 0 0 0 0 0 -1.3606 1.7381 -0.1442 S 0 0 0 0 0 0 -1.8209 2.9671 0.5120 O 0 0 0 0 0 0 -0.7409 1.7545 -1.4749 O 0 0 0 0 0 0 -0.2394 1.0127 0.8996 N 0 0 0 0 0 0 -10.6712 -2.1350 -1.1570 H 0 0 0 0 0 0 -9.9405 -1.2990 -2.5269 H 0 0 0 0 0 0 -10.7668 -2.8348 -2.7694 H 0 0 0 0 0 0 -8.3050 -3.1954 -2.7988 H 0 0 0 0 0 0 -9.0302 -4.0215 -1.4407 H 0 0 0 0 0 0 -8.3805 -2.1253 0.0655 H 0 0 0 0 0 0 -7.6548 -1.2935 -1.2893 H 0 0 0 0 0 0 -6.0310 -3.1986 -1.5864 H 0 0 0 0 0 0 -6.7499 -4.0322 -0.2350 H 0 0 0 0 0 0 -4.7496 -1.1796 -2.2660 H 0 0 0 0 0 0 -2.9073 0.5395 -2.2909 H 0 0 0 0 0 0 -2.6414 0.3463 2.0023 H 0 0 0 0 0 0 -5.2132 -3.1550 4.3985 H 0 0 0 0 0 0 -6.4372 -1.8948 4.3330 H 0 0 0 0 0 0 -5.7046 -5.3608 5.4201 H 0 0 0 0 0 0 -7.1220 -6.6372 7.0148 H 0 0 0 0 0 0 -9.3572 -5.7536 7.6781 H 0 0 0 0 0 0 -8.7643 -2.3225 5.1560 H 0 0 0 0 0 0 0.1738 0.2204 0.4145 H 0 0 0 0 0 0 0.4693 1.7064 1.1243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03867623 > -37.5427 > 6.22858e-05 > 1 > ZINC03867623-4682 $$$$ ZINC03867623 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.8581 -2.5273 -0.0529 C 0 0 0 0 0 0 -8.5257 -3.2348 0.2174 C 0 0 0 0 0 0 -7.4482 -2.2800 0.7478 C 0 0 0 0 0 0 -6.1528 -3.0215 1.1166 C 0 0 0 0 0 0 -5.0955 -2.1120 1.5841 N 0 0 0 0 0 0 -4.3967 -1.3474 0.6454 C 0 0 0 0 0 0 -4.5137 -1.2267 -0.7406 C 0 0 0 0 0 0 -3.6241 -0.3316 -1.3793 C 0 0 0 0 0 0 -2.6690 0.3891 -0.6336 C 0 0 0 0 0 0 -2.5410 0.2536 0.7627 C 0 0 0 0 0 0 -3.4267 -0.6247 1.3806 C 0 0 0 0 0 0 -4.5897 -1.8985 2.8323 C 0 0 0 0 0 0 -5.0584 -2.6737 4.3394 S 0 0 0 0 0 0 -6.8005 -2.2519 4.6614 C 0 0 0 0 0 0 -7.7197 -3.4439 4.4437 C 0 0 0 0 0 0 -7.3709 -4.7317 4.9109 C 0 0 0 0 0 0 -8.2407 -5.8214 4.7074 C 0 0 0 0 0 0 -9.4681 -5.6303 4.0441 C 0 0 0 0 0 0 -9.8289 -4.3481 3.5924 C 0 0 0 0 0 0 -8.9607 -3.2595 3.7964 C 0 0 0 0 0 0 -11.0066 -4.1585 2.9547 F 0 0 0 0 0 0 -1.5582 1.5133 -1.4612 S 0 0 0 0 0 0 -1.7584 2.8539 -0.9030 O 0 0 0 0 0 0 -1.6288 1.2380 -2.8998 O 0 0 0 0 0 0 -0.0419 0.9742 -0.9240 N 0 0 0 0 0 0 -10.2647 -2.0853 0.8575 H 0 0 0 0 0 0 -9.7491 -1.7347 -0.7936 H 0 0 0 0 0 0 -10.6006 -3.2318 -0.4301 H 0 0 0 0 0 0 -8.1792 -3.7120 -0.7003 H 0 0 0 0 0 0 -8.6922 -4.0417 0.9322 H 0 0 0 0 0 0 -7.8278 -1.7527 1.6225 H 0 0 0 0 0 0 -7.2582 -1.5135 -0.0031 H 0 0 0 0 0 0 -5.7700 -3.5907 0.2679 H 0 0 0 0 0 0 -6.3476 -3.7512 1.9046 H 0 0 0 0 0 0 -5.2511 -1.7819 -1.3063 H 0 0 0 0 0 0 -3.6639 -0.1805 -2.4533 H 0 0 0 0 0 0 -1.7845 0.8333 1.2763 H 0 0 0 0 0 0 -6.8988 -1.9246 5.6970 H 0 0 0 0 0 0 -7.0954 -1.4133 4.0297 H 0 0 0 0 0 0 -6.4381 -4.8954 5.4325 H 0 0 0 0 0 0 -7.9702 -6.8049 5.0648 H 0 0 0 0 0 0 -10.1392 -6.4622 3.8870 H 0 0 0 0 0 0 -9.2651 -2.2838 3.4486 H 0 0 0 0 0 0 0.2473 0.1838 -1.4985 H 0 0 0 0 0 0 0.6228 1.7377 -1.0515 H 0 0 0 0 0 0 -3.5787 -0.9989 2.7178 N 0 3 0 0 0 0 -3.0378 -0.6955 3.5164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03867623 > -16.3312 > 0.00010682 > 1 > ZINC03867623-4683 $$$$ ZINC03867624 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4725 19.1796 1.3298 C 0 0 0 0 0 0 -0.1951 17.9679 0.6591 C 0 0 0 0 0 0 -0.7504 16.9587 1.6682 C 0 0 0 0 0 0 -1.1505 17.3499 2.7620 O 0 0 0 0 0 0 -0.7466 15.6745 1.2708 N 0 0 0 0 0 0 -1.1935 14.5151 1.9628 C 0 0 0 0 0 0 -2.0971 14.5472 3.0507 C 0 0 0 0 0 0 -2.5080 13.3512 3.6706 C 0 0 0 0 0 0 -2.0342 12.0991 3.2185 C 0 0 0 0 0 0 -1.1390 12.0701 2.1221 C 0 0 0 0 0 0 -0.7287 13.2662 1.5009 C 0 0 0 0 0 0 -2.4956 10.8554 3.9059 C 0 0 0 0 0 0 -3.2935 10.8713 4.8446 O 0 0 0 0 0 0 -1.9315 9.5272 3.3933 C 0 0 0 0 0 0 -2.5369 8.0710 4.3059 S 0 0 0 0 0 0 -1.6686 6.8407 3.4136 C 0 0 0 0 0 0 -1.8028 5.5514 3.7511 N 0 0 0 0 0 0 -2.3867 5.2326 4.5065 H 0 0 0 0 0 0 -1.0115 4.8168 2.8857 C 0 0 0 0 0 0 -0.7311 3.4488 2.7287 C 0 0 0 0 0 0 0.1498 3.0314 1.7116 C 0 0 0 0 0 0 0.7387 4.0050 0.8622 C 0 0 0 0 0 0 0.4507 5.3772 1.0278 C 0 0 0 0 0 0 -0.4287 5.8049 2.0419 C 0 0 0 0 0 0 -0.8527 7.0769 2.3866 N 0 0 0 0 0 0 0.3786 1.6783 1.6154 O 0 0 0 0 0 0 1.2618 1.2164 0.6037 C 0 0 0 0 0 0 1.2820 18.8687 1.9912 H 0 0 0 0 0 0 0.8895 19.8581 0.5860 H 0 0 0 0 0 0 -0.2444 19.7443 1.9277 H 0 0 0 0 0 0 0.5278 17.4765 0.0075 H 0 0 0 0 0 0 -1.0163 18.3046 0.0258 H 0 0 0 0 0 0 -0.3252 15.5077 0.3723 H 0 0 0 0 0 0 -2.4968 15.4777 3.4259 H 0 0 0 0 0 0 -3.1971 13.4033 4.5028 H 0 0 0 0 0 0 -0.7510 11.1390 1.7362 H 0 0 0 0 0 0 -0.0443 13.2124 0.6668 H 0 0 0 0 0 0 -0.8443 9.5550 3.4622 H 0 0 0 0 0 0 -2.1954 9.4140 2.3421 H 0 0 0 0 0 0 -1.1805 2.7121 3.3761 H 0 0 0 0 0 0 1.4184 3.7230 0.0721 H 0 0 0 0 0 0 0.9008 6.1126 0.3801 H 0 0 0 0 0 0 1.3365 0.1305 0.6600 H 0 0 0 0 0 0 2.2655 1.6229 0.7349 H 0 0 0 0 0 0 0.8949 1.4701 -0.3917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03867624 > -22.4236 > 5.96522e-05 > 1 > ZINC03867624-4684 $$$$ ZINC03867624 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0687 19.3317 2.1342 C 0 0 0 0 0 0 -0.1729 18.1627 1.1414 C 0 0 0 0 0 0 -0.1729 16.7952 1.8302 C 0 0 0 0 0 0 0.4416 16.6426 2.8831 O 0 0 0 0 0 0 -0.8788 15.8290 1.2164 N 0 0 0 0 0 0 -1.0712 14.4742 1.6055 C 0 0 0 0 0 0 -0.2116 13.7836 2.4916 C 0 0 0 0 0 0 -0.4613 12.4392 2.8255 C 0 0 0 0 0 0 -1.5682 11.7503 2.2808 C 0 0 0 0 0 0 -2.4134 12.4358 1.3749 C 0 0 0 0 0 0 -2.1633 13.7823 1.0420 C 0 0 0 0 0 0 -1.7904 10.3269 2.6636 C 0 0 0 0 0 0 -0.9672 9.6730 3.3120 O 0 0 0 0 0 0 -3.0802 9.6454 2.1784 C 0 0 0 0 0 0 -3.5312 8.1231 3.0932 S 0 0 0 0 0 0 -2.3140 6.8814 2.8058 C 0 0 0 0 0 0 -2.5811 5.5893 2.4825 N 0 0 0 0 0 0 -3.5194 5.2269 2.3671 H 0 0 0 0 0 0 -1.3821 4.8841 2.3684 C 0 0 0 0 0 0 -1.1155 3.5554 2.0556 C 0 0 0 0 0 0 0.2360 3.1503 2.0296 C 0 0 0 0 0 0 1.2692 4.0811 2.3158 C 0 0 0 0 0 0 0.9903 5.4290 2.6330 C 0 0 0 0 0 0 -0.3493 5.8009 2.6503 C 0 0 0 0 0 0 0.4539 1.8292 1.7157 O 0 0 0 0 0 0 1.7900 1.3440 1.6845 C 0 0 0 0 0 0 0.8693 19.2960 2.6904 H 0 0 0 0 0 0 -0.1080 20.2897 1.6160 H 0 0 0 0 0 0 -0.8836 19.3101 2.8588 H 0 0 0 0 0 0 0.6666 18.1961 0.4464 H 0 0 0 0 0 0 -1.0806 18.2774 0.5485 H 0 0 0 0 0 0 -1.3826 16.1284 0.3976 H 0 0 0 0 0 0 0.6513 14.2647 2.9287 H 0 0 0 0 0 0 0.2107 11.9457 3.5141 H 0 0 0 0 0 0 -3.2642 11.9550 0.9162 H 0 0 0 0 0 0 -2.8277 14.2848 0.3532 H 0 0 0 0 0 0 -2.9854 9.4179 1.1168 H 0 0 0 0 0 0 -3.9077 10.3460 2.2896 H 0 0 0 0 0 0 -1.8890 2.8322 1.8378 H 0 0 0 0 0 0 2.3065 3.7749 2.2988 H 0 0 0 0 0 0 1.7939 6.1199 2.8510 H 0 0 0 0 0 0 1.7813 0.2845 1.4274 H 0 0 0 0 0 0 2.2741 1.4407 2.6573 H 0 0 0 0 0 0 2.3855 1.8591 0.9296 H 0 0 0 0 0 0 -0.9698 7.0163 2.9196 N 0 3 0 0 0 0 -0.5462 7.9069 3.1897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03867624 > 7.58652 > 0.00011746 > 1 > ZINC03867624-4685 $$$$ ZINC03867625 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9103 1.6618 -1.3983 C 0 0 0 0 0 0 -0.1068 1.0845 -0.2276 C 0 0 0 0 0 0 -0.7276 1.4167 1.1028 C 0 0 0 0 0 0 -0.3329 2.4948 1.8703 C 0 0 0 0 0 0 -1.2413 2.6128 3.3611 S 0 0 0 0 0 0 -2.1569 1.2084 2.9291 C 0 0 0 0 0 0 -1.7931 0.6817 1.7284 C 0 0 0 0 0 0 -2.5453 -0.5442 1.2698 C 0 0 0 0 0 0 -2.2736 -1.0697 0.1917 O 0 0 0 0 0 0 -3.5510 -1.0554 2.1099 N 0 0 0 0 0 0 -3.3525 1.0538 4.5916 H 0 0 0 0 0 0 -3.8413 -0.4791 3.2465 C 0 0 0 0 0 0 -3.1601 0.6474 3.6885 N 0 0 0 0 0 0 -4.9046 -1.0613 4.1142 C 0 0 0 0 0 0 -5.0619 -2.4608 4.2050 C 0 0 0 0 0 0 -6.0606 -3.0115 5.0328 C 0 0 0 0 0 0 -6.9234 -2.1667 5.7709 C 0 0 0 0 0 0 -6.7536 -0.7674 5.6856 C 0 0 0 0 0 0 -5.7553 -0.2156 4.8583 C 0 0 0 0 0 0 -7.9861 -2.7339 6.6690 C 0 0 0 0 0 0 -8.3036 -2.1475 7.7023 O 0 0 0 0 0 0 -8.5738 -3.8445 6.2046 N 0 0 0 0 0 0 -9.5738 -4.6205 6.8204 C 0 0 0 0 0 0 -10.0176 -5.7032 6.1795 N 0 0 0 0 0 0 -11.0030 -6.3791 6.9047 C 0 0 0 0 0 0 -11.2936 -5.7879 8.1098 C 0 0 0 0 0 0 -10.3407 -4.3536 8.3851 S 0 0 0 0 0 0 -11.6171 -7.6174 6.3338 C 0 0 0 0 0 0 0.7278 3.5008 1.5616 C 0 0 0 0 0 0 -1.9258 1.2649 -1.4133 H 0 0 0 0 0 0 -0.9776 2.7479 -1.3310 H 0 0 0 0 0 0 -0.4432 1.4137 -2.3514 H 0 0 0 0 0 0 -0.0091 0.0055 -0.3465 H 0 0 0 0 0 0 0.9145 1.4623 -0.2777 H 0 0 0 0 0 0 -4.4089 -3.1140 3.6429 H 0 0 0 0 0 0 -6.1447 -4.0866 5.1005 H 0 0 0 0 0 0 -7.3993 -0.1132 6.2555 H 0 0 0 0 0 0 -5.6573 0.8580 4.7917 H 0 0 0 0 0 0 -8.2627 -4.1740 5.3073 H 0 0 0 0 0 0 -12.0081 -6.1040 8.8547 H 0 0 0 0 0 0 -12.0918 -7.4127 5.3741 H 0 0 0 0 0 0 -10.8645 -8.3892 6.1721 H 0 0 0 0 0 0 -12.3773 -8.0310 6.9964 H 0 0 0 0 0 0 0.5795 3.9307 0.5708 H 0 0 0 0 0 0 0.7195 4.3186 2.2826 H 0 0 0 0 0 0 1.7162 3.0418 1.5885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03867625 > -23.7064 > 6.83762e-05 > 1 > ZINC03867625-4686 $$$$ ZINC03867743 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -7.6710 8.3226 -1.4085 C 0 0 0 0 0 0 -8.0469 7.0607 -0.6444 C 0 0 0 0 0 0 -8.6514 7.1583 0.4196 O 0 0 0 0 0 0 -7.6582 5.8995 -1.1979 N 0 0 0 0 0 0 -7.8729 4.5780 -0.7227 C 0 0 0 0 0 0 -6.9712 3.5782 -1.1426 C 0 0 0 0 0 0 -7.1361 2.2462 -0.7177 C 0 0 0 0 0 0 -8.2081 1.8909 0.1319 C 0 0 0 0 0 0 -9.1301 2.8825 0.5232 C 0 0 0 0 0 0 -8.9648 4.2168 0.1025 C 0 0 0 0 0 0 -8.3882 0.5025 0.6009 C 0 0 0 0 0 0 -7.4767 -0.2248 1.1524 N 0 0 0 0 0 0 -6.2822 0.3423 1.4584 N 0 0 0 0 0 0 -5.2057 -0.2947 1.9376 C 0 0 0 0 0 0 -5.1659 -1.5026 2.1640 O 0 0 0 0 0 0 -3.9748 0.5802 2.1914 C 0 0 0 0 0 0 -4.2564 1.9222 1.7860 O 0 0 0 0 0 0 -3.2972 2.8869 1.9935 C 0 0 0 0 0 0 -3.6589 4.2161 1.6932 C 0 0 0 0 0 0 -2.7424 5.2699 1.8743 C 0 0 0 0 0 0 -1.4481 4.9997 2.3570 C 0 0 0 0 0 0 -1.0744 3.6769 2.6577 C 0 0 0 0 0 0 -1.9919 2.6234 2.4784 C 0 0 0 0 0 0 0.6754 3.3104 3.3071 Br 0 0 0 0 0 0 -6.5878 8.4208 -1.4786 H 0 0 0 0 0 0 -8.0915 8.3031 -2.4138 H 0 0 0 0 0 0 -8.0587 9.2042 -0.8968 H 0 0 0 0 0 0 -7.0967 5.9823 -2.0299 H 0 0 0 0 0 0 -6.1399 3.8226 -1.7880 H 0 0 0 0 0 0 -6.4358 1.4924 -1.0504 H 0 0 0 0 0 0 -9.9647 2.6293 1.1617 H 0 0 0 0 0 0 -9.6911 4.9504 0.4217 H 0 0 0 0 0 0 -9.3785 0.0636 0.4742 H 0 0 0 0 0 0 -6.2035 1.3390 1.3064 H 0 0 0 0 0 0 -3.1358 0.1737 1.6250 H 0 0 0 0 0 0 -3.7311 0.5383 3.2540 H 0 0 0 0 0 0 -4.6530 4.4300 1.3261 H 0 0 0 0 0 0 -3.0334 6.2850 1.6461 H 0 0 0 0 0 0 -0.7404 5.8036 2.4990 H 0 0 0 0 0 0 -1.6653 1.6237 2.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC03867743 > 15.2045 > 0.000117123 > 1 > ZINC03867743-4687 $$$$ ZINC03867746 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4076 4.4154 1.0643 C 0 0 0 0 0 0 1.3838 3.7320 0.3761 C 0 0 0 0 0 0 1.4258 2.3224 0.2446 C 0 0 0 0 0 0 2.5150 1.6101 0.7924 C 0 0 0 0 0 0 3.5405 2.2968 1.4686 C 0 0 0 0 0 0 3.4876 3.6967 1.6139 C 0 0 0 0 0 0 4.9258 1.3824 2.1491 S 0 0 0 0 0 0 5.6421 2.2537 3.0924 O 0 0 0 0 0 0 4.4551 0.0500 2.5537 O 0 0 0 0 0 0 5.9583 1.1649 0.7820 N 0 0 0 0 0 0 5.6374 0.1834 -0.2584 C 0 0 0 0 0 0 5.9775 0.8812 -1.5766 C 0 0 0 0 0 0 7.0836 1.8591 -1.1889 C 0 0 0 0 0 0 6.6940 2.3008 0.2231 C 0 0 0 0 0 0 0.3625 1.5775 -0.5066 C 0 0 0 0 0 0 0.6471 0.5877 -1.1783 O 0 0 0 0 0 0 -0.8837 2.0418 -0.3366 N 0 0 0 0 0 0 -1.9922 1.4998 -0.9048 N 0 0 0 0 0 0 -3.1454 2.0435 -0.7127 C 0 0 0 0 0 0 -3.3951 3.3227 -0.0217 C 0 0 0 0 0 0 -4.3957 3.3864 0.9718 C 0 0 0 0 0 0 -4.6570 4.5982 1.6424 C 0 0 0 0 0 0 -3.9274 5.7568 1.3160 C 0 0 0 0 0 0 -2.9391 5.7057 0.3152 C 0 0 0 0 0 0 -2.6763 4.4945 -0.3551 C 0 0 0 0 0 0 -4.2795 7.3912 2.2210 Br 0 0 0 0 0 0 2.3708 5.4909 1.1654 H 0 0 0 0 0 0 0.5762 4.3023 -0.0602 H 0 0 0 0 0 0 2.5678 0.5344 0.6982 H 0 0 0 0 0 0 4.2797 4.2088 2.1417 H 0 0 0 0 0 0 6.2557 -0.7021 -0.1048 H 0 0 0 0 0 0 4.5942 -0.1294 -0.2137 H 0 0 0 0 0 0 5.1063 1.4295 -1.9383 H 0 0 0 0 0 0 6.2815 0.1825 -2.3567 H 0 0 0 0 0 0 7.1759 2.6945 -1.8835 H 0 0 0 0 0 0 8.0423 1.3391 -1.1597 H 0 0 0 0 0 0 6.0417 3.1739 0.1871 H 0 0 0 0 0 0 7.5552 2.5460 0.8465 H 0 0 0 0 0 0 -1.0379 2.8232 0.2809 H 0 0 0 0 0 0 -4.0204 1.5100 -1.0864 H 0 0 0 0 0 0 -4.9627 2.5034 1.2319 H 0 0 0 0 0 0 -5.4183 4.6425 2.4077 H 0 0 0 0 0 0 -2.3913 6.6009 0.0585 H 0 0 0 0 0 0 -1.9322 4.4724 -1.1392 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03867746 > 24.3981 > 7.54302e-05 > 1 > ZINC03867746-4688 $$$$ ZINC03867799 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.2344 1.2059 0.0102 C 0 0 0 0 0 0 0.4902 1.7802 1.0882 O 0 0 0 0 0 0 0.4789 1.1288 2.2997 C 0 0 0 0 0 0 -0.2128 -0.0861 2.5488 C 0 0 0 0 0 0 -0.1736 -0.6913 3.8237 C 0 0 0 0 0 0 0.5549 -0.0982 4.8733 C 0 0 0 0 0 0 1.2433 1.1196 4.6085 C 0 0 0 0 0 0 1.2103 1.7299 3.3431 C 0 0 0 0 0 0 1.8426 1.4269 5.8178 N 0 0 0 0 0 0 2.4235 2.2138 6.0524 H 0 0 0 0 0 0 1.5127 0.4566 6.6815 C 0 0 0 0 0 0 0.7346 -0.5019 6.1845 N 0 0 0 0 0 0 2.1024 0.5194 8.3335 S 0 0 0 0 0 0 1.3975 -1.0528 8.9446 C 0 0 0 0 0 0 1.7116 -1.3755 10.4052 C 0 0 0 0 0 0 1.3976 -2.4762 10.8508 O 0 0 0 0 0 0 2.3288 -0.4133 11.1134 N 0 0 0 0 0 0 2.7514 -0.4008 12.4703 C 0 0 0 0 0 0 3.6394 0.6229 12.8587 C 0 0 0 0 0 0 4.0944 0.7111 14.1880 C 0 0 0 0 0 0 3.6645 -0.2167 15.1616 C 0 0 0 0 0 0 2.7664 -1.2354 14.7729 C 0 0 0 0 0 0 2.3116 -1.3281 13.4437 C 0 0 0 0 0 0 4.1088 -0.1233 16.4368 N 0 0 0 0 0 0 3.3596 -0.5753 17.6104 C 0 0 0 0 0 0 4.0753 -1.7538 18.2971 C 0 0 0 0 0 0 5.3998 -1.3645 18.6512 O 0 0 0 0 0 0 6.1631 -0.9903 17.5072 C 0 0 0 0 0 0 5.4941 0.1973 16.7851 C 0 0 0 0 0 0 -1.2991 1.1372 0.2375 H 0 0 0 0 0 0 0.1468 0.2159 -0.2436 H 0 0 0 0 0 0 -0.1263 1.8364 -0.8723 H 0 0 0 0 0 0 -0.7838 -0.5765 1.7746 H 0 0 0 0 0 0 -0.7002 -1.6142 4.0092 H 0 0 0 0 0 0 1.7368 2.6528 3.1567 H 0 0 0 0 0 0 0.3135 -1.0298 8.8279 H 0 0 0 0 0 0 1.7661 -1.8725 8.3269 H 0 0 0 0 0 0 2.5563 0.4026 10.5639 H 0 0 0 0 0 0 3.9836 1.3523 12.1407 H 0 0 0 0 0 0 4.7636 1.5143 14.4563 H 0 0 0 0 0 0 2.4252 -1.9735 15.4820 H 0 0 0 0 0 0 1.6216 -2.1212 13.1999 H 0 0 0 0 0 0 3.2817 0.2567 18.3115 H 0 0 0 0 0 0 2.3343 -0.8448 17.3571 H 0 0 0 0 0 0 4.0998 -2.6281 17.6444 H 0 0 0 0 0 0 3.5386 -2.0448 19.2001 H 0 0 0 0 0 0 6.2657 -1.8423 16.8329 H 0 0 0 0 0 0 7.1687 -0.7166 17.8268 H 0 0 0 0 0 0 6.0818 0.4479 15.9021 H 0 0 0 0 0 0 5.5043 1.0774 17.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03867799 > -18.0695 > 8.17989e-05 > 1 > ZINC03867799-4689 $$$$ ZINC03867799 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7528 1.2243 3.1554 C 0 0 0 0 0 0 -1.3762 1.5761 3.1032 O 0 0 0 0 0 0 -0.5337 1.1009 4.0810 C 0 0 0 0 0 0 -0.9489 0.2680 5.1533 C 0 0 0 0 0 0 -0.0410 -0.1928 6.1323 C 0 0 0 0 0 0 1.2825 0.2092 5.9936 C 0 0 0 0 0 0 1.7040 1.0370 4.9340 C 0 0 0 0 0 0 0.8165 1.4950 3.9660 C 0 0 0 0 0 0 3.0732 1.2407 5.1105 N 0 0 0 0 0 0 3.6908 1.7945 4.5303 H 0 0 0 0 0 0 3.4900 0.5713 6.2168 C 0 0 0 0 0 0 5.1498 0.5633 6.8180 S 0 0 0 0 0 0 5.3929 -0.9383 7.8213 C 0 0 0 0 0 0 4.5366 -0.9554 9.0859 C 0 0 0 0 0 0 3.3366 -1.2153 8.9721 O 0 0 0 0 0 0 5.1406 -0.6153 10.2358 N 0 0 0 0 0 0 4.5814 -0.5464 11.5400 C 0 0 0 0 0 0 5.2163 0.2911 12.4794 C 0 0 0 0 0 0 4.7242 0.3913 13.7945 C 0 0 0 0 0 0 3.5930 -0.3494 14.2017 C 0 0 0 0 0 0 2.9693 -1.2005 13.2627 C 0 0 0 0 0 0 3.4587 -1.3045 11.9467 C 0 0 0 0 0 0 3.1258 -0.2469 15.4670 N 0 0 0 0 0 0 1.7212 -0.4045 15.8512 C 0 0 0 0 0 0 1.5481 -1.5716 16.8410 C 0 0 0 0 0 0 2.3711 -1.3508 17.9820 O 0 0 0 0 0 0 3.7500 -1.2751 17.6326 C 0 0 0 0 0 0 3.9868 -0.1140 16.6450 C 0 0 0 0 0 0 -3.2248 1.5883 4.0690 H 0 0 0 0 0 0 -2.8935 0.1452 3.0789 H 0 0 0 0 0 0 -3.2726 1.6825 2.3137 H 0 0 0 0 0 0 -1.9826 -0.0358 5.2466 H 0 0 0 0 0 0 -0.3782 -0.8257 6.9425 H 0 0 0 0 0 0 1.1143 2.1309 3.1442 H 0 0 0 0 0 0 5.1529 -1.8142 7.2172 H 0 0 0 0 0 0 6.4488 -1.0221 8.0814 H 0 0 0 0 0 0 6.1038 -0.3220 10.1657 H 0 0 0 0 0 0 6.0814 0.8767 12.2049 H 0 0 0 0 0 0 5.2166 1.0603 14.4844 H 0 0 0 0 0 0 2.1224 -1.8061 13.5472 H 0 0 0 0 0 0 2.9634 -1.9870 11.2730 H 0 0 0 0 0 0 1.3887 0.5198 16.3260 H 0 0 0 0 0 0 1.0740 -0.5410 14.9854 H 0 0 0 0 0 0 1.8007 -2.5232 16.3705 H 0 0 0 0 0 0 0.5089 -1.6407 17.1632 H 0 0 0 0 0 0 4.0769 -2.2219 17.1996 H 0 0 0 0 0 0 4.3367 -1.1224 18.5387 H 0 0 0 0 0 0 5.0416 -0.0992 16.3712 H 0 0 0 0 0 0 3.7753 0.8376 17.1348 H 0 0 0 0 0 0 2.4136 -0.0516 6.7595 N 0 3 0 0 0 0 2.4796 -0.5957 7.6282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 50 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867799 > 8.45038 > 0.000108753 > 1 > ZINC03867799-4690 $$$$ ZINC03867802 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -18.5869 -1.5087 6.9228 C 0 0 0 0 0 0 -17.4773 -2.5268 7.1998 C 0 0 0 0 0 0 -16.2810 -2.0919 6.5778 O 0 0 0 0 0 0 -15.1664 -2.8399 6.6896 C 0 0 0 0 0 0 -15.1200 -3.9013 7.3141 O 0 0 0 0 0 0 -13.9937 -2.2504 5.9797 C 0 0 0 0 0 0 -12.7545 -2.9276 6.0085 C 0 0 0 0 0 0 -11.6298 -2.3972 5.3473 C 0 0 0 0 0 0 -11.7202 -1.1814 4.6382 C 0 0 0 0 0 0 -12.9572 -0.4945 4.6139 C 0 0 0 0 0 0 -14.0816 -1.0262 5.2757 C 0 0 0 0 0 0 -10.5360 -0.7093 4.0096 N 0 0 0 0 0 0 -10.3635 0.2621 3.0958 C 0 0 0 0 0 0 -11.2688 0.9434 2.6214 O 0 0 0 0 0 0 -8.9301 0.5103 2.6267 C 0 0 0 0 0 0 -7.6991 -0.6963 3.2357 S 0 0 0 0 0 0 -6.2689 -0.0408 2.4580 C 0 0 0 0 0 0 -5.0908 -0.6657 2.5922 N 0 0 0 0 0 0 -4.9614 -1.5114 3.1211 H 0 0 0 0 0 0 -4.1553 0.0674 1.8829 C 0 0 0 0 0 0 -2.7771 -0.0655 1.6423 C 0 0 0 0 0 0 -2.1139 0.8917 0.8493 C 0 0 0 0 0 0 -2.8541 1.9756 0.3072 C 0 0 0 0 0 0 -4.2384 2.1002 0.5549 C 0 0 0 0 0 0 -4.9107 1.1485 1.3463 C 0 0 0 0 0 0 -6.2407 1.0656 1.7188 N 0 0 0 0 0 0 -0.7656 0.6996 0.6551 O 0 0 0 0 0 0 -0.0607 1.6422 -0.1397 C 0 0 0 0 0 0 -19.5219 -1.8176 7.3902 H 0 0 0 0 0 0 -18.3245 -0.5264 7.3163 H 0 0 0 0 0 0 -18.7658 -1.4058 5.8523 H 0 0 0 0 0 0 -17.7605 -3.5071 6.8136 H 0 0 0 0 0 0 -17.3199 -2.6296 8.2745 H 0 0 0 0 0 0 -12.6623 -3.8636 6.5418 H 0 0 0 0 0 0 -10.6966 -2.9399 5.3880 H 0 0 0 0 0 0 -13.0715 0.4474 4.0992 H 0 0 0 0 0 0 -15.0110 -0.4767 5.2343 H 0 0 0 0 0 0 -9.6818 -1.1948 4.2419 H 0 0 0 0 0 0 -8.6381 1.5120 2.9436 H 0 0 0 0 0 0 -8.9225 0.5073 1.5362 H 0 0 0 0 0 0 -2.2174 -0.8900 2.0553 H 0 0 0 0 0 0 -2.3811 2.7287 -0.3050 H 0 0 0 0 0 0 -4.7976 2.9248 0.1414 H 0 0 0 0 0 0 -0.4500 1.6749 -1.1581 H 0 0 0 0 0 0 0.9880 1.3511 -0.1974 H 0 0 0 0 0 0 -0.1018 2.6411 0.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03867802 > -35.0169 > 8.06741e-05 > 1 > ZINC03867802-4691 $$$$ ZINC03867802 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -14.2007 -2.6737 9.3415 C 0 0 0 0 0 0 -14.9402 -1.8208 8.3071 C 0 0 0 0 0 0 -14.1928 -1.7952 7.1026 O 0 0 0 0 0 0 -14.6642 -1.1039 6.0475 C 0 0 0 0 0 0 -15.7209 -0.4717 6.0638 O 0 0 0 0 0 0 -13.7718 -1.1803 4.8529 C 0 0 0 0 0 0 -14.1514 -0.5180 3.6643 C 0 0 0 0 0 0 -13.3353 -0.5717 2.5181 C 0 0 0 0 0 0 -12.1159 -1.2793 2.5411 C 0 0 0 0 0 0 -11.7361 -1.9562 3.7243 C 0 0 0 0 0 0 -12.5554 -1.9031 4.8693 C 0 0 0 0 0 0 -11.3511 -1.3085 1.3444 N 0 0 0 0 0 0 -10.0308 -1.5050 1.2031 C 0 0 0 0 0 0 -9.2334 -1.6278 2.1357 O 0 0 0 0 0 0 -9.4752 -1.4774 -0.2190 C 0 0 0 0 0 0 -8.7330 0.1272 -0.6602 S 0 0 0 0 0 0 -7.3293 0.3984 0.3755 C 0 0 0 0 0 0 -6.2935 1.2229 0.0702 N 0 0 0 0 0 0 -6.2407 1.7534 -0.7902 H 0 0 0 0 0 0 -5.3658 1.2070 1.1125 C 0 0 0 0 0 0 -4.1531 1.8663 1.2834 C 0 0 0 0 0 0 -3.4462 1.6303 2.4818 C 0 0 0 0 0 0 -3.9722 0.7493 3.4631 C 0 0 0 0 0 0 -5.2046 0.0835 3.2816 C 0 0 0 0 0 0 -5.8786 0.3329 2.0916 C 0 0 0 0 0 0 -2.2529 2.3021 2.6094 O 0 0 0 0 0 0 -1.4864 2.1175 3.7925 C 0 0 0 0 0 0 -14.7551 -2.7109 10.2795 H 0 0 0 0 0 0 -14.0744 -3.6973 8.9882 H 0 0 0 0 0 0 -13.2126 -2.2652 9.5538 H 0 0 0 0 0 0 -15.0734 -0.8050 8.6825 H 0 0 0 0 0 0 -15.9324 -2.2339 8.1192 H 0 0 0 0 0 0 -15.0805 0.0348 3.6280 H 0 0 0 0 0 0 -13.6600 -0.0554 1.6261 H 0 0 0 0 0 0 -10.8265 -2.5357 3.7750 H 0 0 0 0 0 0 -12.2403 -2.4305 5.7585 H 0 0 0 0 0 0 -11.8680 -1.1082 0.5011 H 0 0 0 0 0 0 -10.2642 -1.7114 -0.9348 H 0 0 0 0 0 0 -8.7222 -2.2597 -0.3222 H 0 0 0 0 0 0 -3.7385 2.5416 0.5482 H 0 0 0 0 0 0 -3.4351 0.5660 4.3838 H 0 0 0 0 0 0 -5.5889 -0.5829 4.0425 H 0 0 0 0 0 0 -2.0337 2.4412 4.6789 H 0 0 0 0 0 0 -0.5794 2.7191 3.7303 H 0 0 0 0 0 0 -1.1814 1.0771 3.9138 H 0 0 0 0 0 0 -7.0888 -0.1409 1.5972 N 0 3 0 0 0 0 -7.7557 -0.7747 2.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03867802 > -9.49825 > 9.51483e-05 > 1 > ZINC03867802-4692 $$$$ ZINC03867803 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7328 19.3393 5.0259 C 0 0 0 0 0 0 -3.2066 18.0258 4.6468 N 0 0 0 0 0 0 -2.6646 17.9457 3.2861 C 0 0 0 0 0 0 -3.1457 17.0275 5.5625 C 0 0 0 0 0 0 -3.4183 17.2031 6.7497 O 0 0 0 0 0 0 -2.7181 15.6570 5.1098 C 0 0 0 0 0 0 -3.3698 14.9999 4.0420 C 0 0 0 0 0 0 -2.9713 13.7070 3.6501 C 0 0 0 0 0 0 -1.9201 13.0469 4.3205 C 0 0 0 0 0 0 -1.2914 13.6895 5.4133 C 0 0 0 0 0 0 -1.6938 14.9811 5.8055 C 0 0 0 0 0 0 -1.5842 11.7387 3.8807 N 0 0 0 0 0 0 -0.4544 11.0341 4.0670 C 0 0 0 0 0 0 0.5294 11.4471 4.6757 O 0 0 0 0 0 0 -0.4138 9.6331 3.4577 C 0 0 0 0 0 0 -1.8143 9.2329 2.3529 S 0 0 0 0 0 0 -1.3520 7.5985 1.9104 C 0 0 0 0 0 0 -2.1097 6.8996 1.0538 N 0 0 0 0 0 0 -2.9508 7.2533 0.6308 H 0 0 0 0 0 0 -1.5109 5.6619 0.8937 C 0 0 0 0 0 0 -1.8128 4.5119 0.1444 C 0 0 0 0 0 0 -0.9614 3.3917 0.2160 C 0 0 0 0 0 0 0.1888 3.4474 1.0469 C 0 0 0 0 0 0 0.4833 4.6074 1.7958 C 0 0 0 0 0 0 -0.3615 5.7326 1.7310 C 0 0 0 0 0 0 -0.2765 6.9596 2.3648 N 0 0 0 0 0 0 -1.3173 2.3012 -0.5433 O 0 0 0 0 0 0 -0.4853 1.1511 -0.4980 C 0 0 0 0 0 0 -2.9904 19.8880 5.6065 H 0 0 0 0 0 0 -4.0006 19.9409 4.1570 H 0 0 0 0 0 0 -4.6318 19.2427 5.6377 H 0 0 0 0 0 0 -3.4185 17.5670 2.5960 H 0 0 0 0 0 0 -2.3454 18.9245 2.9265 H 0 0 0 0 0 0 -1.7885 17.2973 3.2310 H 0 0 0 0 0 0 -4.1853 15.4838 3.5246 H 0 0 0 0 0 0 -3.4818 13.2275 2.8276 H 0 0 0 0 0 0 -0.5059 13.2055 5.9749 H 0 0 0 0 0 0 -1.2123 15.4570 6.6485 H 0 0 0 0 0 0 -2.2593 11.2715 3.2934 H 0 0 0 0 0 0 -0.3812 8.9097 4.2729 H 0 0 0 0 0 0 0.5191 9.5285 2.9026 H 0 0 0 0 0 0 -2.6873 4.4724 -0.4859 H 0 0 0 0 0 0 0.8647 2.6093 1.1278 H 0 0 0 0 0 0 1.3580 4.6461 2.4259 H 0 0 0 0 0 0 -0.9003 0.3811 -1.1482 H 0 0 0 0 0 0 -0.4319 0.7374 0.5099 H 0 0 0 0 0 0 0.5220 1.3738 -0.8524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03867803 > -18.1023 > 0.000135999 > 1 > ZINC03867803-4693 $$$$ ZINC03867803 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9814 16.9117 7.1640 C 0 0 0 0 0 0 -3.2462 16.3007 6.0539 N 0 0 0 0 0 0 -2.5389 17.2486 5.1866 C 0 0 0 0 0 0 -3.1671 14.9510 5.9531 C 0 0 0 0 0 0 -3.5993 14.1949 6.8222 O 0 0 0 0 0 0 -2.5138 14.3479 4.7374 C 0 0 0 0 0 0 -2.9252 14.6949 3.4310 C 0 0 0 0 0 0 -2.3332 14.0816 2.3094 C 0 0 0 0 0 0 -1.3399 13.0930 2.4744 C 0 0 0 0 0 0 -0.9276 12.7443 3.7828 C 0 0 0 0 0 0 -1.5217 13.3588 4.9018 C 0 0 0 0 0 0 -0.7860 12.5158 1.2996 N 0 0 0 0 0 0 -0.1911 11.3202 1.1582 C 0 0 0 0 0 0 -0.0655 10.4850 2.0562 O 0 0 0 0 0 0 0.2797 10.9402 -0.2438 C 0 0 0 0 0 0 -0.8850 9.8368 -1.1086 S 0 0 0 0 0 0 -0.9856 8.3148 -0.2182 C 0 0 0 0 0 0 -0.7072 8.1051 1.0927 N 0 0 0 0 0 0 -0.4155 8.8663 1.7189 H 0 0 0 0 0 0 -0.9245 6.7682 1.4124 C 0 0 0 0 0 0 -0.7861 6.0676 2.6050 C 0 0 0 0 0 0 -1.0964 4.6914 2.5912 C 0 0 0 0 0 0 -1.5324 4.0678 1.3924 C 0 0 0 0 0 0 -1.6718 4.7883 0.1850 C 0 0 0 0 0 0 -1.3594 6.1432 0.2268 C 0 0 0 0 0 0 -0.9453 4.0354 3.7905 O 0 0 0 0 0 0 -1.2518 2.6488 3.8568 C 0 0 0 0 0 0 -3.3921 16.8591 8.0803 H 0 0 0 0 0 0 -4.2206 17.9581 6.9719 H 0 0 0 0 0 0 -4.9266 16.3961 7.3443 H 0 0 0 0 0 0 -3.1545 17.5127 4.3267 H 0 0 0 0 0 0 -2.2998 18.1702 5.7188 H 0 0 0 0 0 0 -1.5905 16.8480 4.8253 H 0 0 0 0 0 0 -3.7080 15.4258 3.2864 H 0 0 0 0 0 0 -2.6685 14.3689 1.3232 H 0 0 0 0 0 0 -0.1565 12.0092 3.9579 H 0 0 0 0 0 0 -1.2152 13.0705 5.8982 H 0 0 0 0 0 0 -0.9117 13.0551 0.4562 H 0 0 0 0 0 0 1.2503 10.4479 -0.1711 H 0 0 0 0 0 0 0.4319 11.8371 -0.8455 H 0 0 0 0 0 0 -0.4570 6.5331 3.5240 H 0 0 0 0 0 0 -1.7715 3.0132 1.3776 H 0 0 0 0 0 0 -2.0081 4.2882 -0.7131 H 0 0 0 0 0 0 -1.0837 2.2923 4.8733 H 0 0 0 0 0 0 -0.6106 2.0650 3.1949 H 0 0 0 0 0 0 -2.2974 2.4576 3.6115 H 0 0 0 0 0 0 -1.3874 7.1328 -0.7552 N 0 3 0 0 0 0 -1.6608 7.0297 -1.7240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 47 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03867803 > 7.26377 > 7.78273e-05 > 1 > ZINC03867803-4694 $$$$ ZINC03867807 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4339 0.4067 -3.4896 C 0 0 0 0 0 0 -0.4318 1.5388 -2.4715 C 0 0 0 0 0 0 -0.2131 1.2833 -1.2910 O 0 0 0 0 0 0 -0.6569 2.7693 -2.9634 N 0 0 0 0 0 0 -0.7272 4.0099 -2.2725 C 0 0 0 0 0 0 -1.0200 4.1219 -0.8930 C 0 0 0 0 0 0 -1.0978 5.3867 -0.2794 C 0 0 0 0 0 0 -0.8962 6.5645 -1.0365 C 0 0 0 0 0 0 -0.6039 6.4505 -2.4113 C 0 0 0 0 0 0 -0.5299 5.1858 -3.0255 C 0 0 0 0 0 0 -0.9364 7.8723 -0.4832 N 0 0 0 0 0 0 -1.4985 8.3085 0.6586 C 0 0 0 0 0 0 -2.1216 7.5965 1.4422 O 0 0 0 0 0 0 -1.3552 9.8030 0.9638 C 0 0 0 0 0 0 -0.5752 10.4462 -0.0450 O 0 0 0 0 0 0 -0.3360 11.7615 0.0510 C 0 0 0 0 0 0 -0.7758 12.4690 0.9546 O 0 0 0 0 0 0 0.4720 12.2282 -1.0920 C 0 0 0 0 0 0 1.0204 13.4537 -1.2547 C 0 0 0 0 0 0 1.0698 14.6185 -0.3497 C 0 0 0 0 0 0 1.3622 14.4961 1.0279 C 0 0 0 0 0 0 1.4052 15.6343 1.8569 C 0 0 0 0 0 0 1.1628 16.9102 1.3144 C 0 0 0 0 0 0 0.8811 17.0436 -0.0584 C 0 0 0 0 0 0 0.8371 15.9050 -0.8856 C 0 0 0 0 0 0 0.5711 16.0530 -2.2061 F 0 0 0 0 0 0 -0.2775 -0.5505 -2.9909 H 0 0 0 0 0 0 -1.3884 0.3629 -4.0138 H 0 0 0 0 0 0 0.3656 0.5440 -4.2174 H 0 0 0 0 0 0 -0.7427 2.8225 -3.9649 H 0 0 0 0 0 0 -1.1949 3.2489 -0.2817 H 0 0 0 0 0 0 -1.3087 5.4241 0.7789 H 0 0 0 0 0 0 -0.4410 7.3333 -3.0118 H 0 0 0 0 0 0 -0.3107 5.1295 -4.0815 H 0 0 0 0 0 0 -0.5214 8.6106 -1.0307 H 0 0 0 0 0 0 -2.3514 10.2460 1.0190 H 0 0 0 0 0 0 -0.8852 9.9174 1.9424 H 0 0 0 0 0 0 0.6147 11.5148 -1.8896 H 0 0 0 0 0 0 1.5417 13.6167 -2.1868 H 0 0 0 0 0 0 1.5567 13.5254 1.4589 H 0 0 0 0 0 0 1.6227 15.5256 2.9099 H 0 0 0 0 0 0 1.1936 17.7843 1.9486 H 0 0 0 0 0 0 0.6967 18.0189 -0.4834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03867807 > -5.24633 > 0.000148622 > 1 > ZINC03867807-4695 $$$$ ZINC03867809 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.8325 7.2016 0.2210 C 0 0 0 0 0 0 3.2046 5.8589 0.8681 C 0 0 0 0 0 0 4.1537 6.0710 2.0552 C 0 0 0 0 0 0 1.9675 5.0415 1.2976 C 0 0 0 0 0 0 1.0107 4.8444 0.2161 N 0 0 0 0 0 0 1.1805 4.0023 -0.8772 C 0 0 0 0 0 0 2.2173 3.1447 -1.2937 C 0 0 0 0 0 0 2.0671 2.4153 -2.4905 C 0 0 0 0 0 0 0.8889 2.5465 -3.2554 C 0 0 0 0 0 0 -0.1473 3.4041 -2.8279 C 0 0 0 0 0 0 -0.0171 4.1426 -1.6329 C 0 0 0 0 0 0 -0.8909 5.0169 -1.0251 N 0 0 0 0 0 0 -0.2159 5.4032 0.0556 C 0 0 0 0 0 0 -0.8873 6.5403 1.2297 S 0 0 0 0 0 0 -1.9479 7.5213 0.1161 C 0 0 0 0 0 0 -1.1613 8.3467 -0.9019 C 0 0 0 0 0 0 -1.5538 8.4134 -2.0645 O 0 0 0 0 0 0 -0.0977 9.0089 -0.4167 N 0 0 0 0 0 0 0.8344 9.7500 -1.0740 C 0 0 0 0 0 0 1.7118 10.6501 -0.4962 C 0 0 0 0 0 0 2.6287 11.2203 -1.4372 C 0 0 0 0 0 0 2.4345 10.7810 -2.7179 C 0 0 0 0 0 0 1.1331 9.6356 -2.8013 S 0 0 0 0 0 0 1.7336 10.9680 0.9662 C 0 0 0 0 0 0 1.3529 10.1891 1.8344 O 0 0 0 0 0 0 2.1260 12.1972 1.2790 N 0 0 0 0 0 0 2.2431 7.8110 0.9052 H 0 0 0 0 0 0 3.7204 7.7730 -0.0502 H 0 0 0 0 0 0 2.2507 7.0661 -0.6913 H 0 0 0 0 0 0 3.7483 5.2819 0.1190 H 0 0 0 0 0 0 4.4598 5.1197 2.4915 H 0 0 0 0 0 0 5.0586 6.5962 1.7478 H 0 0 0 0 0 0 3.6796 6.6605 2.8411 H 0 0 0 0 0 0 1.4741 5.5221 2.1422 H 0 0 0 0 0 0 2.2749 4.0579 1.6550 H 0 0 0 0 0 0 3.1155 3.0506 -0.7033 H 0 0 0 0 0 0 2.8557 1.7544 -2.8255 H 0 0 0 0 0 0 0.7779 1.9868 -4.1742 H 0 0 0 0 0 0 -1.0511 3.5087 -3.4086 H 0 0 0 0 0 0 -2.6503 6.8678 -0.4022 H 0 0 0 0 0 0 -2.5480 8.2028 0.7177 H 0 0 0 0 0 0 0.0387 8.9346 0.5847 H 0 0 0 0 0 0 3.3981 11.9200 -1.1464 H 0 0 0 0 0 0 2.9739 11.0426 -3.6171 H 0 0 0 0 0 0 2.3600 12.8511 0.5514 H 0 0 0 0 0 0 2.1207 12.4599 2.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03867809 > -32.7724 > 0.00010487 > 1 > ZINC03867809-4696 $$$$ ZINC03867809 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.8440 5.5705 -2.0241 C 0 0 0 0 0 0 3.0716 6.0477 -0.5779 C 0 0 0 0 0 0 3.9916 7.2750 -0.5481 C 0 0 0 0 0 0 1.7740 6.3204 0.2252 C 0 0 0 0 0 0 0.6343 5.4528 -0.1213 N 0 0 0 0 0 0 0.6892 4.0936 0.2052 C 0 0 0 0 0 0 1.6642 3.3111 0.8209 C 0 0 0 0 0 0 1.3830 1.9365 0.9756 C 0 0 0 0 0 0 0.1628 1.3835 0.5313 C 0 0 0 0 0 0 -0.8292 2.1851 -0.0783 C 0 0 0 0 0 0 -0.5381 3.5415 -0.2244 C 0 0 0 0 0 0 -0.5800 5.7505 -0.6653 C 0 0 0 0 0 0 -1.2312 7.3227 -1.1104 S 0 0 0 0 0 0 -0.4022 7.8197 -2.6538 C 0 0 0 0 0 0 0.7903 8.7561 -2.4654 C 0 0 0 0 0 0 1.6614 8.7760 -3.3292 O 0 0 0 0 0 0 0.7986 9.4960 -1.3441 N 0 0 0 0 0 0 1.7442 10.3530 -0.8728 C 0 0 0 0 0 0 1.8361 10.8192 0.4268 C 0 0 0 0 0 0 2.9561 11.6886 0.6306 C 0 0 0 0 0 0 3.6820 11.9133 -0.5065 C 0 0 0 0 0 0 3.0210 11.0497 -1.8586 S 0 0 0 0 0 0 0.8985 10.4190 1.5239 C 0 0 0 0 0 0 0.2746 9.3606 1.5273 O 0 0 0 0 0 0 0.7126 11.3249 2.4765 N 0 0 0 0 0 0 2.2833 6.2990 -2.6054 H 0 0 0 0 0 0 3.7958 5.4212 -2.5354 H 0 0 0 0 0 0 2.3113 4.6218 -2.0684 H 0 0 0 0 0 0 3.6175 5.2502 -0.0756 H 0 0 0 0 0 0 4.1762 7.6122 0.4723 H 0 0 0 0 0 0 4.9591 7.0569 -1.0015 H 0 0 0 0 0 0 3.5582 8.1098 -1.0987 H 0 0 0 0 0 0 1.4531 7.3482 0.0714 H 0 0 0 0 0 0 1.9577 6.2371 1.2978 H 0 0 0 0 0 0 2.5979 3.7285 1.1703 H 0 0 0 0 0 0 2.1207 1.2953 1.4460 H 0 0 0 0 0 0 -0.0145 0.3222 0.6689 H 0 0 0 0 0 0 -1.7641 1.7493 -0.4042 H 0 0 0 0 0 0 -0.0823 6.9308 -3.1979 H 0 0 0 0 0 0 -1.1258 8.3329 -3.2871 H 0 0 0 0 0 0 0.0423 9.2984 -0.7004 H 0 0 0 0 0 0 3.1953 12.1138 1.5943 H 0 0 0 0 0 0 4.5643 12.5242 -0.6410 H 0 0 0 0 0 0 1.1765 12.2169 2.4209 H 0 0 0 0 0 0 0.0658 11.1148 3.2195 H 0 0 0 0 0 0 -1.2882 4.5957 -0.7469 N 0 3 0 0 0 0 -2.2300 4.5704 -1.1106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03867809 > -10.8204 > 0.000117807 > 1 > ZINC03867809-4697 $$$$ ZINC03867845 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.3496 12.4022 -0.4058 C 0 0 0 0 0 0 -5.3874 11.3228 -0.1716 N 0 0 0 0 0 0 -3.9786 11.7123 -0.2946 C 0 0 0 0 0 0 -5.8189 10.1040 0.2374 C 0 0 0 0 0 0 -6.9940 9.8833 0.5292 O 0 0 0 0 0 0 -4.8196 8.9836 0.3479 C 0 0 0 0 0 0 -3.9977 8.6227 -0.7434 C 0 0 0 0 0 0 -3.0866 7.5547 -0.6279 C 0 0 0 0 0 0 -2.9847 6.8265 0.5761 C 0 0 0 0 0 0 -3.8332 7.1639 1.6571 C 0 0 0 0 0 0 -4.7459 8.2301 1.5382 C 0 0 0 0 0 0 -2.0559 5.7525 0.6137 N 0 0 0 0 0 0 -1.4962 5.1384 1.6707 C 0 0 0 0 0 0 -1.7077 5.4416 2.8422 O 0 0 0 0 0 0 -0.5246 3.9992 1.3641 C 0 0 0 0 0 0 -0.0882 3.8135 -0.4015 S 0 0 0 0 0 0 1.0007 2.4431 -0.2688 C 0 0 0 0 0 0 1.6011 1.9604 -1.3657 N 0 0 0 0 0 0 1.4704 2.3377 -2.2883 H 0 0 0 0 0 0 2.3888 0.8966 -0.9662 C 0 0 0 0 0 0 3.2429 0.0014 -1.6343 C 0 0 0 0 0 0 3.9065 -0.9916 -0.8857 C 0 0 0 0 0 0 3.7110 -1.0782 0.5096 C 0 0 0 0 0 0 2.8508 -0.1735 1.1690 C 0 0 0 0 0 0 2.1758 0.8284 0.4418 C 0 0 0 0 0 0 1.2972 1.8112 0.8641 N 0 0 0 0 0 0 -6.6877 12.8169 0.5447 H 0 0 0 0 0 0 -5.9232 13.2109 -0.9997 H 0 0 0 0 0 0 -7.2274 12.0386 -0.9436 H 0 0 0 0 0 0 -3.6066 11.4906 -1.2948 H 0 0 0 0 0 0 -3.8439 12.7800 -0.1180 H 0 0 0 0 0 0 -3.3460 11.1986 0.4313 H 0 0 0 0 0 0 -4.0700 9.1602 -1.6776 H 0 0 0 0 0 0 -2.4655 7.3010 -1.4746 H 0 0 0 0 0 0 -3.8110 6.6099 2.5841 H 0 0 0 0 0 0 -5.3957 8.4712 2.3679 H 0 0 0 0 0 0 -1.7100 5.4216 -0.2751 H 0 0 0 0 0 0 -0.9671 3.0700 1.7244 H 0 0 0 0 0 0 0.3864 4.1619 1.9412 H 0 0 0 0 0 0 3.3921 0.0680 -2.7013 H 0 0 0 0 0 0 4.5684 -1.6909 -1.3796 H 0 0 0 0 0 0 4.2235 -1.8427 1.0779 H 0 0 0 0 0 0 2.6993 -0.2371 2.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03867845 > -12.0931 > 0.000109838 > 1 > ZINC03867845-4698 $$$$ ZINC03867845 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.4215 10.1648 0.1654 C 0 0 0 0 0 0 -6.0021 9.8290 0.3024 N 0 0 0 0 0 0 -5.1158 10.9760 0.5258 C 0 0 0 0 0 0 -5.6107 8.5312 0.3270 C 0 0 0 0 0 0 -6.4117 7.5975 0.3483 O 0 0 0 0 0 0 -4.1384 8.2139 0.3423 C 0 0 0 0 0 0 -3.2595 8.7457 -0.6278 C 0 0 0 0 0 0 -1.8949 8.3959 -0.6233 C 0 0 0 0 0 0 -1.3912 7.4887 0.3329 C 0 0 0 0 0 0 -2.2710 6.9551 1.3049 C 0 0 0 0 0 0 -3.6344 7.3067 1.2975 C 0 0 0 0 0 0 -0.0052 7.1793 0.2799 N 0 0 0 0 0 0 0.6211 6.0811 0.7330 C 0 0 0 0 0 0 0.0592 5.1121 1.2479 O 0 0 0 0 0 0 2.1285 5.9974 0.5049 C 0 0 0 0 0 0 2.5710 4.9884 -0.9469 S 0 0 0 0 0 0 2.0418 3.3277 -0.6604 C 0 0 0 0 0 0 1.0644 2.9069 0.1809 N 0 0 0 0 0 0 0.5054 3.5617 0.7416 H 0 0 0 0 0 0 0.9426 1.5239 0.1071 C 0 0 0 0 0 0 0.0959 0.6349 0.7615 C 0 0 0 0 0 0 0.2452 -0.7317 0.4392 C 0 0 0 0 0 0 1.2054 -1.1660 -0.4996 C 0 0 0 0 0 0 2.0583 -0.2532 -1.1588 C 0 0 0 0 0 0 1.9017 1.0915 -0.8334 C 0 0 0 0 0 0 -7.9390 10.0074 1.1126 H 0 0 0 0 0 0 -7.5711 11.2018 -0.1368 H 0 0 0 0 0 0 -7.9053 9.5399 -0.5878 H 0 0 0 0 0 0 -4.7018 11.3290 -0.4188 H 0 0 0 0 0 0 -5.6522 11.8078 0.9842 H 0 0 0 0 0 0 -4.2912 10.7348 1.1983 H 0 0 0 0 0 0 -3.6344 9.4157 -1.3885 H 0 0 0 0 0 0 -1.2475 8.8198 -1.3775 H 0 0 0 0 0 0 -1.9263 6.2746 2.0689 H 0 0 0 0 0 0 -4.3034 6.8774 2.0311 H 0 0 0 0 0 0 0.5659 7.8476 -0.2154 H 0 0 0 0 0 0 2.5989 5.5712 1.3919 H 0 0 0 0 0 0 2.5466 6.9973 0.3829 H 0 0 0 0 0 0 -0.6460 0.9559 1.4815 H 0 0 0 0 0 0 -0.3912 -1.4651 0.9210 H 0 0 0 0 0 0 1.2854 -2.2247 -0.7178 H 0 0 0 0 0 0 2.7865 -0.6055 -1.8773 H 0 0 0 0 0 0 2.5559 2.2366 -1.2860 N 0 3 0 0 0 0 3.2970 2.2882 -1.9727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03867845 > 11.3748 > 0.000149255 > 1 > ZINC03867845-4699 $$$$ ZINC03867929 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5146 -2.9151 1.2586 C 0 0 0 0 0 0 -2.6864 -3.1289 -0.2545 C 0 0 0 0 0 0 -1.3581 -3.2075 -1.0470 C 0 0 1 0 0 0 -1.6040 -3.0137 -2.5401 C 0 0 0 0 0 0 -2.2291 -3.8127 -3.2407 O 0 0 0 0 0 0 -1.0413 -1.8538 -2.9168 N 0 0 0 0 0 0 -0.3737 -1.2829 -1.8993 C 0 0 0 0 0 0 0.2645 -0.2324 -1.9291 O 0 0 0 0 0 0 -0.5305 -2.0393 -0.8099 N 0 0 0 0 0 0 -1.0856 -1.3287 -4.1855 N 0 0 0 0 0 0 -2.1691 -0.7852 -4.6337 C 0 0 0 0 0 0 -3.4027 -0.6151 -3.8466 C 0 0 0 0 0 0 -4.5971 -1.3546 -4.0154 C 0 0 0 0 0 0 -5.5085 -0.9300 -3.0716 C 0 0 0 0 0 0 -4.8927 0.0546 -2.2828 N 0 0 0 0 0 0 -3.5818 0.2516 -2.7984 C 0 0 0 0 0 0 -2.7505 1.2256 -2.1806 C 0 0 0 0 0 0 -3.2169 1.9407 -1.1048 C 0 0 0 0 0 0 -4.5218 1.7163 -0.6147 C 0 0 0 0 0 0 -5.3382 0.7833 -1.2102 C 0 0 0 0 0 0 -6.8792 -1.3737 -2.7981 C 0 0 0 0 0 0 -7.2479 -1.5945 -1.6450 O 0 0 0 0 0 0 -7.8062 -1.5272 -3.9570 C 0 0 0 0 0 0 -7.6566 -0.7572 -5.1357 C 0 0 0 0 0 0 -8.5535 -0.9169 -6.2112 C 0 0 0 0 0 0 -9.6121 -1.8388 -6.1167 C 0 0 0 0 0 0 -9.7771 -2.5992 -4.9445 C 0 0 0 0 0 0 -8.8810 -2.4413 -3.8681 C 0 0 0 0 0 0 -10.4721 -1.9907 -7.1502 F 0 0 0 0 0 0 -4.8029 -2.4460 -5.0334 C 0 0 0 0 0 0 -0.5739 -4.5056 -0.7716 C 0 0 0 0 0 0 -1.9320 -3.7159 1.7137 H 0 0 0 0 0 0 -2.0208 -1.9686 1.4786 H 0 0 0 0 0 0 -3.4858 -2.8961 1.7539 H 0 0 0 0 0 0 -3.3093 -2.3220 -0.6473 H 0 0 0 0 0 0 -3.2593 -4.0422 -0.4242 H 0 0 0 0 0 0 -0.1357 -1.8007 0.0846 H 0 0 0 0 0 0 -2.1829 -0.4375 -5.6669 H 0 0 0 0 0 0 -1.7453 1.3871 -2.5595 H 0 0 0 0 0 0 -2.5734 2.6779 -0.6315 H 0 0 0 0 0 0 -4.8860 2.2828 0.2383 H 0 0 0 0 0 0 -6.3438 0.5880 -0.8533 H 0 0 0 0 0 0 -6.8555 -0.0371 -5.2232 H 0 0 0 0 0 0 -8.4356 -0.3311 -7.1110 H 0 0 0 0 0 0 -10.5943 -3.3020 -4.8741 H 0 0 0 0 0 0 -9.0192 -3.0281 -2.9702 H 0 0 0 0 0 0 -5.5349 -3.1821 -4.7011 H 0 0 0 0 0 0 -5.1458 -2.0421 -5.9858 H 0 0 0 0 0 0 -3.8815 -2.9962 -5.2267 H 0 0 0 0 0 0 -1.1997 -5.3826 -0.9429 H 0 0 0 0 0 0 0.2952 -4.5978 -1.4250 H 0 0 0 0 0 0 -0.2161 -4.5509 0.2566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03867929 > 3_S_9_4_2_31 > 48.358 > 8.61946e-05 > 1 > 3_S_9_4_2_31 > 3_S_9_4_2_31 > ZINC03867929-4700 $$$$ ZINC03867944 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8743 1.6697 -1.2704 C 0 0 0 0 0 0 -0.0492 1.1010 -0.1149 C 0 0 0 0 0 0 -0.6298 1.5378 1.1055 O 0 0 0 0 0 0 -0.0477 1.1403 2.2874 C 0 0 0 0 0 0 1.1073 0.3188 2.3752 C 0 0 0 0 0 0 1.6422 -0.0439 3.6304 C 0 0 0 0 0 0 1.0371 0.4044 4.8208 C 0 0 0 0 0 0 -0.1204 1.2272 4.7170 C 0 0 0 0 0 0 -0.6602 1.5939 3.4724 C 0 0 0 0 0 0 -0.4571 1.4858 6.0340 N 0 0 0 0 0 0 -1.2191 2.0305 6.4019 H 0 0 0 0 0 0 0.4402 0.8561 6.8041 C 0 0 0 0 0 0 1.3795 0.1805 6.1431 N 0 0 0 0 0 0 0.3219 0.9671 8.5486 S 0 0 0 0 0 0 1.6578 -0.1911 8.9919 C 0 0 0 0 0 0 1.8478 -0.4134 10.4996 C 0 0 0 0 0 0 0.9297 -0.0784 11.2501 O 0 0 0 0 0 0 3.0045 -0.9711 10.9552 N 0 0 0 0 0 0 3.9483 -1.6482 10.0375 C 0 0 0 0 0 0 4.3564 -3.0433 10.5251 C 0 0 0 0 0 0 4.7158 -3.9013 9.7263 O 0 0 0 0 0 0 4.3165 -3.2791 11.8392 N 0 0 0 0 0 0 3.9407 -2.3018 12.7862 C 0 0 0 0 0 0 3.2834 -1.1216 12.3585 C 0 0 0 0 0 0 2.9521 -0.1386 13.3237 C 0 0 0 0 0 0 3.2408 -0.3492 14.6859 C 0 0 0 0 0 0 3.8684 -1.5388 15.1004 C 0 0 0 0 0 0 4.2197 -2.5163 14.1510 C 0 0 0 0 0 0 -0.4656 1.3603 -2.2322 H 0 0 0 0 0 0 -1.9073 1.3253 -1.2172 H 0 0 0 0 0 0 -0.8827 2.7595 -1.2431 H 0 0 0 0 0 0 -0.0472 0.0111 -0.1671 H 0 0 0 0 0 0 0.9814 1.4509 -0.1931 H 0 0 0 0 0 0 1.6041 -0.0484 1.4897 H 0 0 0 0 0 0 2.5192 -0.6686 3.6920 H 0 0 0 0 0 0 -1.5379 2.2179 3.4097 H 0 0 0 0 0 0 1.4453 -1.1521 8.5228 H 0 0 0 0 0 0 2.5812 0.2006 8.5647 H 0 0 0 0 0 0 3.5775 -1.7856 9.0235 H 0 0 0 0 0 0 4.8487 -1.0391 9.9560 H 0 0 0 0 0 0 4.6264 -4.1821 12.1623 H 0 0 0 0 0 0 2.4672 0.7825 13.0326 H 0 0 0 0 0 0 2.9738 0.4035 15.4139 H 0 0 0 0 0 0 4.0840 -1.6987 16.1470 H 0 0 0 0 0 0 4.7103 -3.4213 14.4785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03867944 > -33.7882 > 3.91133e-05 > 1 > ZINC03867944-4701 $$$$ ZINC03867944 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.3417 0.4276 -0.5018 C 0 0 0 0 0 0 -1.0882 -0.0059 0.9430 C 0 0 0 0 0 0 -0.3796 1.0343 1.6044 O 0 0 0 0 0 0 -0.0386 0.8721 2.9273 C 0 0 0 0 0 0 -0.3445 -0.2837 3.6931 C 0 0 0 0 0 0 0.0297 -0.3983 5.0503 C 0 0 0 0 0 0 0.7152 0.6786 5.6007 C 0 0 0 0 0 0 1.0228 1.8309 4.8492 C 0 0 0 0 0 0 0.6572 1.9514 3.5128 C 0 0 0 0 0 0 1.6995 2.6974 5.7093 N 0 0 0 0 0 0 2.0495 3.6234 5.4981 H 0 0 0 0 0 0 1.8199 2.1143 6.9302 C 0 0 0 0 0 0 2.5761 2.8546 8.3386 S 0 0 0 0 0 0 3.6524 1.6184 9.1537 C 0 0 0 0 0 0 2.9382 0.4094 9.7905 C 0 0 0 0 0 0 1.8179 0.1216 9.3559 O 0 0 0 0 0 0 3.5598 -0.3154 10.7598 N 0 0 0 0 0 0 5.0139 -0.1974 11.0015 C 0 0 0 0 0 0 5.7203 -1.5578 10.9769 C 0 0 0 0 0 0 6.8840 -1.6421 10.6048 O 0 0 0 0 0 0 5.0128 -2.6292 11.3468 N 0 0 0 0 0 0 3.6549 -2.5598 11.7304 C 0 0 0 0 0 0 2.9023 -1.3927 11.4468 C 0 0 0 0 0 0 1.5523 -1.3284 11.8715 C 0 0 0 0 0 0 0.9621 -2.4225 12.5336 C 0 0 0 0 0 0 1.7119 -3.5873 12.7831 C 0 0 0 0 0 0 3.0592 -3.6575 12.3826 C 0 0 0 0 0 0 -1.8851 -0.3413 -1.0516 H 0 0 0 0 0 0 -1.9321 1.3435 -0.5391 H 0 0 0 0 0 0 -0.4041 0.6126 -1.0266 H 0 0 0 0 0 0 -2.0413 -0.1954 1.4395 H 0 0 0 0 0 0 -0.5070 -0.9294 0.9500 H 0 0 0 0 0 0 -0.8788 -1.1129 3.2496 H 0 0 0 0 0 0 -0.2159 -1.2872 5.6159 H 0 0 0 0 0 0 0.8795 2.8242 2.9150 H 0 0 0 0 0 0 4.3847 1.2606 8.4293 H 0 0 0 0 0 0 4.1945 2.1616 9.9283 H 0 0 0 0 0 0 5.5484 0.4329 10.2934 H 0 0 0 0 0 0 5.1683 0.2455 11.9860 H 0 0 0 0 0 0 5.4921 -3.5162 11.3922 H 0 0 0 0 0 0 0.9557 -0.4442 11.6997 H 0 0 0 0 0 0 -0.0690 -2.3682 12.8541 H 0 0 0 0 0 0 1.2556 -4.4248 13.2921 H 0 0 0 0 0 0 3.6282 -4.5522 12.5926 H 0 0 0 0 0 0 1.2204 0.9006 6.8771 N 0 3 0 0 0 0 1.1694 0.3034 7.7078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03867944 > -7.36314 > 9.90594e-05 > 1 > ZINC03867944-4702 $$$$ ZINC03867958 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.6248 6.6007 1.2317 C 0 0 0 0 0 0 -5.9363 6.5638 -0.0095 O 0 0 0 0 0 0 -4.8515 5.7228 -0.1261 C 0 0 0 0 0 0 -4.1854 5.7089 -1.3664 C 0 0 0 0 0 0 -3.0663 4.8802 -1.5766 C 0 0 0 0 0 0 -2.5875 4.0419 -0.5453 C 0 0 0 0 0 0 -3.2547 4.0549 0.7030 C 0 0 0 0 0 0 -4.3742 4.8852 0.9116 C 0 0 0 0 0 0 -1.3989 3.1751 -0.8006 C 0 0 0 0 0 0 -0.7874 3.1665 -1.8724 O 0 0 0 0 0 0 -1.0826 2.3941 0.2593 O 0 0 0 0 0 0 0.0369 1.6036 0.2038 C 0 0 0 0 0 0 -0.1018 0.2267 -0.0589 C 0 0 0 0 0 0 1.0306 -0.6060 -0.1002 C 0 0 0 0 0 0 2.3165 -0.0740 0.1412 C 0 0 0 0 0 0 2.4456 1.3026 0.4248 C 0 0 0 0 0 0 1.3123 2.1533 0.4668 C 0 0 0 0 0 0 1.3723 3.5013 0.7554 O 0 0 0 0 0 0 2.6487 4.1066 0.8945 C 0 0 0 0 0 0 3.5377 -0.8966 0.0768 C 0 0 0 0 0 0 3.7554 -1.9901 -0.6819 C 0 0 0 0 0 0 4.9558 -2.7904 -0.6631 C 0 0 0 0 0 0 5.9715 -2.6690 0.0170 O 0 0 0 0 0 0 4.7197 -3.7326 -1.5792 N 0 0 0 0 0 0 3.5220 -3.6318 -2.1933 C 0 0 0 0 0 0 2.9053 -4.6098 -3.3752 S 0 0 0 0 0 0 2.9386 -2.5569 -1.6363 N 0 0 0 0 0 0 -7.0464 5.6265 1.4827 H 0 0 0 0 0 0 -5.9718 6.9323 2.0400 H 0 0 0 0 0 0 -7.4504 7.3091 1.1638 H 0 0 0 0 0 0 -4.5386 6.3436 -2.1660 H 0 0 0 0 0 0 -2.5746 4.8918 -2.5395 H 0 0 0 0 0 0 -2.9164 3.4316 1.5180 H 0 0 0 0 0 0 -4.8491 4.8611 1.8802 H 0 0 0 0 0 0 -1.0830 -0.1897 -0.2343 H 0 0 0 0 0 0 0.8898 -1.6592 -0.2904 H 0 0 0 0 0 0 3.4346 1.6932 0.6082 H 0 0 0 0 0 0 3.1900 3.7032 1.7512 H 0 0 0 0 0 0 3.2502 3.9822 -0.0070 H 0 0 0 0 0 0 2.5220 5.1765 1.0599 H 0 0 0 0 0 0 4.3231 -0.6087 0.7639 H 0 0 0 0 0 0 5.3758 -4.4604 -1.8096 H 0 0 0 0 0 0 2.0438 -2.1860 -1.9189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC03867958 > 16.5724 > 8.60645e-05 > 1 > ZINC03867958-4703 $$$$ ZINC03867968 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.8573 -2.6016 2.3530 C 0 0 0 0 0 0 3.4501 -2.2288 1.8834 C 0 0 0 0 0 0 3.3132 -0.8172 1.9605 O 0 0 0 0 0 0 2.1166 -0.2530 1.5818 C 0 0 0 0 0 0 0.9953 -0.9895 1.1162 C 0 0 0 0 0 0 -0.1981 -0.3318 0.7468 C 0 0 0 0 0 0 -0.2968 1.0708 0.8341 C 0 0 0 0 0 0 0.8356 1.7956 1.3028 C 0 0 0 0 0 0 2.0277 1.1501 1.6728 C 0 0 0 0 0 0 0.4168 3.1140 1.2690 N 0 0 0 0 0 0 0.9202 3.9486 1.5193 H 0 0 0 0 0 0 -0.8442 3.1186 0.8165 C 0 0 0 0 0 0 -1.3483 1.9184 0.5320 N 0 0 0 0 0 0 -1.7029 4.6368 0.6485 S 0 0 0 0 0 0 -3.1985 4.0192 -0.1823 C 0 0 0 0 0 0 -4.1577 5.1425 -0.5923 C 0 0 0 0 0 0 -3.7042 6.0726 -1.2607 O 0 0 0 0 0 0 -5.4679 5.0650 -0.2325 N 0 0 0 0 0 0 -6.1745 3.8085 -0.2764 C 0 0 0 0 0 0 -5.8163 2.7446 -1.1467 C 0 0 0 0 0 0 -6.5265 1.5291 -1.1277 C 0 0 0 0 0 0 -7.6164 1.3616 -0.2550 C 0 0 0 0 0 0 -8.0124 2.4212 0.5804 C 0 0 0 0 0 0 -7.3065 3.6406 0.5519 C 0 0 0 0 0 0 -7.7582 4.7080 1.3432 N 0 0 0 0 0 0 -7.3693 5.9722 1.1770 C 0 0 0 0 0 0 -7.9424 6.8667 1.7940 O 0 0 0 0 0 0 -6.2320 6.2957 0.1675 C 0 0 0 0 0 0 -5.3387 7.3769 0.8551 C 0 0 0 0 0 0 -6.8834 6.9141 -1.0894 C 0 0 0 0 0 0 5.6143 -2.1296 1.7264 H 0 0 0 0 0 0 5.0232 -2.2773 3.3804 H 0 0 0 0 0 0 5.0107 -3.6798 2.3115 H 0 0 0 0 0 0 2.7099 -2.7185 2.5180 H 0 0 0 0 0 0 3.3033 -2.5702 0.8575 H 0 0 0 0 0 0 1.0255 -2.0655 1.0330 H 0 0 0 0 0 0 -1.0473 -0.8950 0.3940 H 0 0 0 0 0 0 2.8775 1.7130 2.0261 H 0 0 0 0 0 0 -2.9017 3.4731 -1.0774 H 0 0 0 0 0 0 -3.6828 3.3147 0.4938 H 0 0 0 0 0 0 -5.0010 2.8402 -1.8486 H 0 0 0 0 0 0 -6.2358 0.7241 -1.7880 H 0 0 0 0 0 0 -8.1608 0.4282 -0.2412 H 0 0 0 0 0 0 -8.8700 2.2949 1.2255 H 0 0 0 0 0 0 -8.5165 4.5509 1.9873 H 0 0 0 0 0 0 -4.6339 7.8431 0.1677 H 0 0 0 0 0 0 -5.9250 8.2049 1.2559 H 0 0 0 0 0 0 -4.7693 6.9572 1.6853 H 0 0 0 0 0 0 -7.5383 6.2009 -1.5915 H 0 0 0 0 0 0 -7.4839 7.7899 -0.8384 H 0 0 0 0 0 0 -6.1315 7.2338 -1.8115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03867968 > -14.5067 > 6.29177e-05 > 1 > ZINC03867968-4704 $$$$ ZINC03867968 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4182 0.4137 0.2567 C 0 0 0 0 0 0 4.2284 -0.1535 1.0326 C 0 0 0 0 0 0 3.0726 0.6021 0.6942 O 0 0 0 0 0 0 1.8697 0.2794 1.2784 C 0 0 0 0 0 0 1.6929 -0.7823 2.2045 C 0 0 0 0 0 0 0.4337 -1.0713 2.7766 C 0 0 0 0 0 0 -0.6293 -0.2632 2.3867 C 0 0 0 0 0 0 -0.4616 0.7914 1.4669 C 0 0 0 0 0 0 0.7738 1.0836 0.9007 C 0 0 0 0 0 0 -1.7141 1.3788 1.3141 N 0 0 0 0 0 0 -1.9732 2.1979 0.7526 H 0 0 0 0 0 0 -2.6214 0.7321 2.0851 C 0 0 0 0 0 0 -4.3349 1.1095 2.2585 S 0 0 0 0 0 0 -4.9676 1.7849 0.6832 C 0 0 0 0 0 0 -4.4135 3.1764 0.3297 C 0 0 0 0 0 0 -3.1869 3.2824 0.2294 O 0 0 0 0 0 0 -5.2689 4.2120 0.1200 N 0 0 0 0 0 0 -6.5031 4.0151 -0.5967 C 0 0 0 0 0 0 -6.6764 3.0087 -1.5839 C 0 0 0 0 0 0 -7.9142 2.8499 -2.2363 C 0 0 0 0 0 0 -8.9901 3.7013 -1.9271 C 0 0 0 0 0 0 -8.8207 4.7302 -0.9836 C 0 0 0 0 0 0 -7.5781 4.8956 -0.3405 C 0 0 0 0 0 0 -7.4058 5.9667 0.5510 N 0 0 0 0 0 0 -6.2166 6.3949 0.9759 C 0 0 0 0 0 0 -6.1418 7.4201 1.6457 O 0 0 0 0 0 0 -4.9375 5.6026 0.5813 C 0 0 0 0 0 0 -3.9966 5.6365 1.8285 C 0 0 0 0 0 0 -4.2508 6.3629 -0.5743 C 0 0 0 0 0 0 5.2512 0.3514 -0.8190 H 0 0 0 0 0 0 5.5879 1.4609 0.5085 H 0 0 0 0 0 0 6.3321 -0.1358 0.4843 H 0 0 0 0 0 0 4.4274 -0.0894 2.1036 H 0 0 0 0 0 0 4.0892 -1.2036 0.7706 H 0 0 0 0 0 0 2.5302 -1.4010 2.4976 H 0 0 0 0 0 0 0.3284 -1.8846 3.4818 H 0 0 0 0 0 0 0.9215 1.8907 0.1964 H 0 0 0 0 0 0 -4.7362 1.0895 -0.1236 H 0 0 0 0 0 0 -6.0531 1.8136 0.7782 H 0 0 0 0 0 0 -5.8693 2.3518 -1.8713 H 0 0 0 0 0 0 -8.0398 2.0786 -2.9837 H 0 0 0 0 0 0 -9.9394 3.5805 -2.4304 H 0 0 0 0 0 0 -9.6442 5.3994 -0.7767 H 0 0 0 0 0 0 -8.2040 6.5333 0.7945 H 0 0 0 0 0 0 -2.9841 5.3032 1.6075 H 0 0 0 0 0 0 -3.8713 6.6477 2.2201 H 0 0 0 0 0 0 -4.3885 5.0292 2.6453 H 0 0 0 0 0 0 -4.8846 6.4002 -1.4616 H 0 0 0 0 0 0 -4.0265 7.3939 -0.2945 H 0 0 0 0 0 0 -3.3102 5.8931 -0.8619 H 0 0 0 0 0 0 -1.9761 -0.2627 2.7485 N 0 3 0 0 0 0 -2.4376 -0.8817 3.4029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 51 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867968 > 11.8123 > 0.000125562 > 1 > ZINC03867968-4705 $$$$ ZINC03868031 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3500 -0.0690 1.4990 C 0 0 0 0 0 0 -2.3525 0.6664 0.6276 C 0 0 0 0 0 0 -2.7870 1.2973 -0.5594 C 0 0 0 0 0 0 -1.8685 1.9862 -1.3762 C 0 0 0 0 0 0 -0.5186 2.0343 -0.9878 C 0 0 0 0 0 0 -0.0542 1.4085 0.2055 C 0 0 0 0 0 0 -0.9923 0.7251 1.0065 C 0 0 0 0 0 0 1.3080 1.5949 0.3723 N 0 0 0 0 0 0 1.6357 2.3139 -0.6984 C 0 0 0 0 0 0 0.6218 2.6011 -1.5262 N 0 0 0 0 0 0 0.7229 3.1358 -2.3717 H 0 0 0 0 0 0 3.2544 2.8791 -1.0721 S 0 0 0 0 0 0 4.1158 2.2798 0.4232 C 0 0 0 0 0 0 5.6057 2.6136 0.4734 C 0 0 0 0 0 0 6.2150 2.5036 1.5351 O 0 0 0 0 0 0 6.1724 3.0268 -0.6713 N 0 0 0 0 0 0 7.5136 3.4326 -0.9020 C 0 0 0 0 0 0 8.6056 2.9235 -0.1594 C 0 0 0 0 0 0 9.9105 3.3689 -0.4367 C 0 0 0 0 0 0 10.1480 4.3183 -1.4490 C 0 0 0 0 0 0 9.0665 4.8040 -2.2104 C 0 0 0 0 0 0 7.7557 4.3593 -1.9431 C 0 0 0 0 0 0 6.4484 4.9697 -2.8950 Cl 0 0 0 0 0 0 11.2654 2.7501 0.5518 S 0 0 0 0 0 0 11.0315 1.3222 0.8035 O 0 0 0 0 0 0 12.5238 3.1983 -0.0604 O 0 0 0 0 0 0 11.0929 3.6230 2.1399 C 0 0 0 0 0 0 -2.8665 -0.8695 2.0597 H 0 0 0 0 0 0 -3.8088 0.6191 2.2096 H 0 0 0 0 0 0 -4.1404 -0.5152 0.8946 H 0 0 0 0 0 0 -3.8297 1.2538 -0.8457 H 0 0 0 0 0 0 -2.2028 2.4668 -2.2829 H 0 0 0 0 0 0 -0.6482 0.2504 1.9122 H 0 0 0 0 0 0 3.6370 2.7068 1.3053 H 0 0 0 0 0 0 4.0055 1.1972 0.4937 H 0 0 0 0 0 0 5.5206 3.1841 -1.4295 H 0 0 0 0 0 0 8.4698 2.1893 0.6219 H 0 0 0 0 0 0 11.1564 4.6545 -1.6459 H 0 0 0 0 0 0 9.2407 5.5194 -3.0009 H 0 0 0 0 0 0 10.1257 3.3772 2.5748 H 0 0 0 0 0 0 11.8907 3.2880 2.7991 H 0 0 0 0 0 0 11.1748 4.6936 1.9683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03868031 > -69.773 > 9.7539e-05 > 1 > ZINC03868031-4706 $$$$ ZINC03868031 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8375 -0.8267 -1.0363 C 0 0 0 0 0 0 -0.7167 0.0899 -0.5844 C 0 0 0 0 0 0 0.4635 -0.4744 -0.0508 C 0 0 0 0 0 0 1.5371 0.3307 0.3864 C 0 0 0 0 0 0 1.3714 1.7060 0.2655 C 0 0 0 0 0 0 0.1968 2.2750 -0.2687 C 0 0 0 0 0 0 -0.8694 1.4907 -0.7006 C 0 0 0 0 0 0 1.6054 3.9418 0.2711 C 0 0 0 0 0 0 2.2083 2.7681 0.5885 N 0 0 0 0 0 0 3.1577 2.7228 0.9760 H 0 0 0 0 0 0 2.2601 5.5744 0.4477 S 0 0 0 0 0 0 3.6195 5.5481 1.6622 C 0 0 0 0 0 0 4.7622 4.6248 1.2485 C 0 0 0 0 0 0 4.6317 3.4182 1.4568 O 0 0 0 0 0 0 5.8178 5.1876 0.6398 N 0 0 0 0 0 0 6.9729 4.5766 0.0696 C 0 0 0 0 0 0 7.1137 3.1805 -0.1253 C 0 0 0 0 0 0 8.2660 2.6665 -0.7477 C 0 0 0 0 0 0 9.3047 3.5214 -1.1600 C 0 0 0 0 0 0 9.1747 4.9105 -0.9627 C 0 0 0 0 0 0 8.0140 5.4352 -0.3580 C 0 0 0 0 0 0 7.8687 7.1444 -0.1497 Cl 0 0 0 0 0 0 8.4108 0.9000 -0.9892 S 0 0 0 0 0 0 7.0729 0.3113 -0.8281 O 0 0 0 0 0 0 9.1760 0.6761 -2.2216 O 0 0 0 0 0 0 9.4321 0.3304 0.4061 C 0 0 0 0 0 0 -2.4598 -1.1126 -0.1874 H 0 0 0 0 0 0 -2.4743 -0.3435 -1.7782 H 0 0 0 0 0 0 -1.4391 -1.7369 -1.4868 H 0 0 0 0 0 0 0.5510 -1.5520 0.0239 H 0 0 0 0 0 0 2.4371 -0.1187 0.7860 H 0 0 0 0 0 0 -1.7761 1.9139 -1.1110 H 0 0 0 0 0 0 3.9881 6.5646 1.8055 H 0 0 0 0 0 0 3.2283 5.2209 2.6265 H 0 0 0 0 0 0 5.8150 6.1978 0.5748 H 0 0 0 0 0 0 6.3528 2.4737 0.1625 H 0 0 0 0 0 0 10.1827 3.1085 -1.6376 H 0 0 0 0 0 0 9.9618 5.5772 -1.2859 H 0 0 0 0 0 0 8.9304 0.5671 1.3414 H 0 0 0 0 0 0 9.5583 -0.7469 0.3154 H 0 0 0 0 0 0 10.4046 0.8159 0.3580 H 0 0 0 0 0 0 0.3835 3.6570 -0.2505 N 0 3 0 0 0 0 -0.2618 4.3662 -0.5732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 42 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03868031 > -45.3474 > 0.000114205 > 1 > ZINC03868031-4707 $$$$ ZINC03868076 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.1988 2.6241 1.2217 C 0 0 0 0 0 0 -0.2806 2.0438 0.2494 N 0 0 0 0 0 0 -0.5176 0.8040 -0.2330 C 0 0 0 0 0 0 0.5213 -0.1516 -0.2892 C 0 0 0 0 0 0 0.2844 -1.4370 -0.8130 C 0 0 0 0 0 0 -0.9997 -1.7840 -1.2738 C 0 0 0 0 0 0 -2.0457 -0.8450 -1.2065 C 0 0 0 0 0 0 -1.8069 0.4414 -0.6854 C 0 0 0 0 0 0 -3.6203 -1.2668 -1.7698 Cl 0 0 0 0 0 0 1.0377 3.0661 -0.2569 S 0 0 0 0 0 0 0.5844 4.4468 -0.0281 O 0 0 0 0 0 0 2.2364 2.5355 0.4087 O 0 0 0 0 0 0 1.1403 2.7741 -2.0232 C 0 0 0 0 0 0 0.3019 3.4950 -2.8944 C 0 0 0 0 0 0 0.3494 3.2377 -4.2788 C 0 0 0 0 0 0 1.2324 2.2611 -4.7846 C 0 0 0 0 0 0 2.0855 1.5439 -3.9107 C 0 0 0 0 0 0 2.0308 1.8062 -2.5246 C 0 0 0 0 0 0 3.0019 0.4725 -4.4215 C 0 0 0 0 0 0 3.2304 -0.5253 -3.7426 O 0 0 0 0 0 0 3.5822 0.7437 -5.6005 N 0 0 0 0 0 0 4.4827 -0.0610 -6.3518 C 0 0 0 0 0 0 4.6552 -1.4514 -6.1614 C 0 0 0 0 0 0 5.5656 -2.1357 -6.9835 C 0 0 0 0 0 0 6.2707 -1.4224 -7.9643 C 0 0 0 0 0 0 6.1050 -0.0956 -8.1580 N 0 0 0 0 0 0 5.2341 0.5574 -7.3684 C 0 0 0 0 0 0 7.1610 -2.1042 -8.7640 O 0 0 0 0 0 0 7.8777 -1.3660 -9.7471 C 0 0 0 0 0 0 -0.6420 3.1929 1.9681 H 0 0 0 0 0 0 -1.8911 3.3071 0.7290 H 0 0 0 0 0 0 -1.7718 1.8631 1.7526 H 0 0 0 0 0 0 1.5108 0.0937 0.0706 H 0 0 0 0 0 0 1.0903 -2.1552 -0.8610 H 0 0 0 0 0 0 -1.1836 -2.7694 -1.6769 H 0 0 0 0 0 0 -2.6189 1.1523 -0.6536 H 0 0 0 0 0 0 -0.3777 4.2319 -2.4904 H 0 0 0 0 0 0 -0.3020 3.7803 -4.9494 H 0 0 0 0 0 0 1.2319 2.0549 -5.8459 H 0 0 0 0 0 0 2.6599 1.2564 -1.8381 H 0 0 0 0 0 0 3.3896 1.6627 -5.9667 H 0 0 0 0 0 0 4.1050 -2.0095 -5.4199 H 0 0 0 0 0 0 5.7229 -3.1972 -6.8653 H 0 0 0 0 0 0 5.1321 1.6160 -7.5583 H 0 0 0 0 0 0 7.2022 -0.9072 -10.4706 H 0 0 0 0 0 0 8.4922 -0.5887 -9.2908 H 0 0 0 0 0 0 8.5415 -2.0370 -10.2917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03868076 > -42.8811 > 9.24933e-05 > 1 > ZINC03868076-4708 $$$$ ZINC03868109 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.5425 -0.0447 0.8267 C 0 0 0 0 0 0 3.3503 -0.7123 0.4433 O 0 0 0 0 0 0 2.2231 0.0416 0.1876 C 0 0 0 0 0 0 2.1796 1.4539 0.3020 C 0 0 0 0 0 0 0.9981 2.1732 0.0298 C 0 0 0 0 0 0 -0.1568 1.4622 -0.3592 C 0 0 0 0 0 0 -0.1264 0.0613 -0.4785 C 0 0 0 0 0 0 1.0611 -0.6600 -0.2049 C 0 0 0 0 0 0 1.1637 -2.0318 -0.3001 O 0 0 0 0 0 0 0.0126 -2.7837 -0.6606 C 0 0 0 0 0 0 0.2806 -4.2788 -0.6969 C 0 0 0 0 0 0 -0.6679 -5.1426 -1.2810 C 0 0 0 0 0 0 -0.4417 -6.5331 -1.3135 C 0 0 0 0 0 0 0.7389 -7.0827 -0.7574 C 0 0 0 0 0 0 1.6832 -6.2109 -0.1690 C 0 0 0 0 0 0 1.4564 -4.8209 -0.1367 C 0 0 0 0 0 0 1.0119 -8.5496 -0.7743 C 0 0 0 0 0 0 2.0272 -9.0595 -0.2972 O 0 0 0 0 0 0 0.0341 -9.2613 -1.3648 O 0 0 0 0 0 0 0.1603 -10.6695 -1.4527 C 0 0 0 0 0 0 1.0088 3.6372 0.1999 C 0 0 0 0 0 0 -0.0199 4.4323 0.5580 C 0 0 0 0 0 0 0.0345 5.8707 0.6571 C 0 0 0 0 0 0 0.9656 6.6403 0.4348 O 0 0 0 0 0 0 -1.1945 6.2045 1.0585 N 0 0 0 0 0 0 -2.0294 5.1598 1.2410 C 0 0 0 0 0 0 -3.6055 5.1980 1.7397 S 0 0 0 0 0 0 -1.2972 4.0760 0.9328 N 0 0 0 0 0 0 5.3317 -0.7807 0.9797 H 0 0 0 0 0 0 4.8810 0.6443 0.0518 H 0 0 0 0 0 0 4.4121 0.4975 1.7642 H 0 0 0 0 0 0 3.0526 2.0090 0.6078 H 0 0 0 0 0 0 -1.0728 1.9794 -0.6006 H 0 0 0 0 0 0 -1.0307 -0.4384 -0.7885 H 0 0 0 0 0 0 -0.7909 -2.6043 0.0553 H 0 0 0 0 0 0 -0.3349 -2.4751 -1.6478 H 0 0 0 0 0 0 -1.5746 -4.7393 -1.7080 H 0 0 0 0 0 0 -1.1858 -7.1698 -1.7699 H 0 0 0 0 0 0 2.5919 -6.6069 0.2633 H 0 0 0 0 0 0 2.1916 -4.1727 0.3195 H 0 0 0 0 0 0 -0.7103 -11.0904 -1.9552 H 0 0 0 0 0 0 1.0494 -10.9449 -2.0216 H 0 0 0 0 0 0 0.2305 -11.1159 -0.4598 H 0 0 0 0 0 0 1.9447 4.1218 -0.0473 H 0 0 0 0 0 0 -1.4862 7.1537 1.2235 H 0 0 0 0 0 0 -1.6259 3.1256 1.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC03868109 > 14.4038 > 4.84176e-05 > 1 > ZINC03868109-4709 $$$$ ZINC03868192 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.4860 14.1245 -2.0974 C 0 0 0 0 0 0 6.9543 13.2174 -3.0319 C 0 0 0 0 0 0 6.5403 11.9367 -2.6172 C 0 0 0 0 0 0 6.6531 11.5449 -1.2626 C 0 0 0 0 0 0 7.1922 12.4656 -0.3333 C 0 0 0 0 0 0 7.6044 13.7470 -0.7475 C 0 0 0 0 0 0 6.2568 10.3098 -0.8636 N 0 0 0 0 0 0 6.9421 9.5869 0.2081 C 0 0 0 0 0 0 7.1031 8.0933 -0.1239 C 0 0 0 0 0 0 5.2016 8.2093 -1.6703 C 0 0 0 0 0 0 5.0157 9.6998 -1.3419 C 0 0 0 0 0 0 5.9250 6.0171 -0.7385 C 0 0 0 0 0 0 4.5682 5.2692 -0.7504 C 0 0 0 0 0 0 4.7629 3.7509 -0.8025 C 0 0 0 0 0 0 5.9004 3.2978 -0.8991 O 0 0 0 0 0 0 3.6620 2.9867 -0.7396 N 0 0 0 0 0 0 3.6969 1.6295 -0.7305 N 0 0 0 0 0 0 2.6028 0.9466 -0.6993 C 0 0 0 0 0 0 1.2387 1.4966 -0.7937 C 0 0 0 0 0 0 0.8766 2.3962 -1.8234 C 0 0 0 0 0 0 -0.4325 2.9117 -1.8898 C 0 0 0 0 0 0 -1.3891 2.5240 -0.9339 C 0 0 0 0 0 0 -1.0416 1.6107 0.0814 C 0 0 0 0 0 0 0.2668 1.0951 0.1476 C 0 0 0 0 0 0 -2.3399 1.0872 1.3704 Br 0 0 0 0 0 0 -2.6508 3.0346 -0.9953 O 0 0 0 0 0 0 7.8031 15.1083 -2.4154 H 0 0 0 0 0 0 6.8679 13.5051 -4.0700 H 0 0 0 0 0 0 6.1554 11.2600 -3.3644 H 0 0 0 0 0 0 7.2822 12.2142 0.7126 H 0 0 0 0 0 0 8.0093 14.4442 -0.0279 H 0 0 0 0 0 0 6.3825 9.7177 1.1361 H 0 0 0 0 0 0 7.9327 10.0122 0.3830 H 0 0 0 0 0 0 7.5184 7.5779 0.7441 H 0 0 0 0 0 0 7.8266 7.9746 -0.9334 H 0 0 0 0 0 0 5.8391 8.1035 -2.5506 H 0 0 0 0 0 0 4.2320 7.7860 -1.9323 H 0 0 0 0 0 0 4.2590 9.8206 -0.5647 H 0 0 0 0 0 0 4.6173 10.2212 -2.2133 H 0 0 0 0 0 0 6.5366 5.6003 0.0654 H 0 0 0 0 0 0 6.4739 5.8227 -1.6629 H 0 0 0 0 0 0 3.9661 5.5551 -1.6127 H 0 0 0 0 0 0 3.9941 5.5050 0.1463 H 0 0 0 0 0 0 2.7400 3.3911 -0.6675 H 0 0 0 0 0 0 2.6884 -0.1350 -0.5830 H 0 0 0 0 0 0 1.5957 2.6783 -2.5799 H 0 0 0 0 0 0 -0.7110 3.5951 -2.6795 H 0 0 0 0 0 0 0.5183 0.3967 0.9333 H 0 0 0 0 0 0 -3.2225 2.6537 -0.3402 H 0 0 0 0 0 0 5.8072 7.4840 -0.5224 N 0 3 0 0 0 0 5.1958 7.6350 0.2664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03868192 > 48.7655 > 8.74757e-05 > 1 > ZINC03868192-4710 $$$$ ZINC03868269 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.9242 -5.6743 2.6371 C 0 0 0 0 0 0 -1.5412 -4.9858 1.5158 N 0 0 0 0 0 0 -1.5903 -5.4203 0.1948 C 0 0 0 0 0 0 -1.1188 -6.5663 -0.4728 C 0 0 0 0 0 0 -1.3427 -6.6957 -1.8586 C 0 0 0 0 0 0 -2.0318 -5.6852 -2.5618 C 0 0 0 0 0 0 -2.5011 -4.5384 -1.8858 C 0 0 0 0 0 0 -2.2877 -4.3898 -0.4997 C 0 0 0 0 0 0 -2.6477 -3.3636 0.3534 N 0 0 0 0 0 0 -2.1829 -3.7908 1.5319 C 0 0 0 0 0 0 -2.3627 -2.9906 2.7935 C 0 0 0 0 0 0 -1.2405 -1.9541 2.9142 C 0 0 0 0 0 0 -0.6275 -1.8403 3.9762 O 0 0 0 0 0 0 -0.9986 -1.1916 1.8350 N 0 0 0 0 0 0 -0.0421 -0.2365 1.7707 N 0 0 0 0 0 0 0.1135 0.3600 0.6437 C 0 0 0 0 0 0 1.1219 1.4135 0.4520 C 0 0 0 0 0 0 1.2445 2.0280 -0.8137 C 0 0 0 0 0 0 2.2042 3.0470 -1.0394 C 0 0 0 0 0 0 3.0412 3.4408 0.0282 C 0 0 0 0 0 0 2.9240 2.8317 1.2929 C 0 0 0 0 0 0 1.9696 1.8227 1.5056 C 0 0 0 0 0 0 4.0646 3.3800 2.7167 Br 0 0 0 0 0 0 3.9764 4.4193 -0.1542 O 0 0 0 0 0 0 2.3755 3.6870 -2.2500 O 0 0 0 0 0 0 1.5518 3.3095 -3.3422 C 0 0 0 0 0 0 -1.6960 -6.0599 3.3038 H 0 0 0 0 0 0 -0.3147 -6.5068 2.2861 H 0 0 0 0 0 0 -0.2812 -4.9877 3.1898 H 0 0 0 0 0 0 -0.5933 -7.3365 0.0700 H 0 0 0 0 0 0 -0.9869 -7.5718 -2.3851 H 0 0 0 0 0 0 -2.2024 -5.7912 -3.6247 H 0 0 0 0 0 0 -3.0312 -3.7661 -2.4207 H 0 0 0 0 0 0 -2.3727 -3.6411 3.6676 H 0 0 0 0 0 0 -3.3242 -2.4780 2.7659 H 0 0 0 0 0 0 -1.5288 -1.3701 0.9894 H 0 0 0 0 0 0 -0.5111 0.0899 -0.2101 H 0 0 0 0 0 0 0.5898 1.7038 -1.6079 H 0 0 0 0 0 0 1.8956 1.3675 2.4834 H 0 0 0 0 0 0 4.4648 4.5815 0.6402 H 0 0 0 0 0 0 1.8178 3.9068 -4.2143 H 0 0 0 0 0 0 1.6945 2.2608 -3.6060 H 0 0 0 0 0 0 0.4977 3.4910 -3.1285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03868269 > 22.7404 > 9.97961e-05 > 1 > ZINC03868269-4711 $$$$ ZINC03868269 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7944 -5.1111 1.8353 C 0 0 0 0 0 0 -2.5785 -5.3210 1.0385 N 0 0 0 0 0 0 -2.2723 -6.6205 0.6263 C 0 0 0 0 0 0 -2.9162 -7.8388 0.8226 C 0 0 0 0 0 0 -2.3106 -8.9794 0.2500 C 0 0 0 0 0 0 -1.1087 -8.8812 -0.4856 C 0 0 0 0 0 0 -0.4633 -7.6381 -0.6787 C 0 0 0 0 0 0 -1.0725 -6.5224 -0.1081 C 0 0 0 0 0 0 -1.6339 -4.4366 0.5973 C 0 0 0 0 0 0 -1.6331 -2.9444 0.8500 C 0 0 0 0 0 0 -0.4524 -2.1606 0.2440 C 0 0 0 0 0 0 0.4245 -2.7415 -0.4035 O 0 0 0 0 0 0 -0.4358 -0.8347 0.4586 N 0 0 0 0 0 0 0.5393 -0.0224 -0.0139 N 0 0 0 0 0 0 0.4584 1.2335 0.2499 C 0 0 0 0 0 0 1.4700 2.1936 -0.2203 C 0 0 0 0 0 0 1.3275 3.5618 0.1010 C 0 0 0 0 0 0 2.2820 4.5157 -0.3346 C 0 0 0 0 0 0 3.3848 4.0752 -1.0996 C 0 0 0 0 0 0 3.5326 2.7125 -1.4234 C 0 0 0 0 0 0 2.5810 1.7756 -0.9868 C 0 0 0 0 0 0 5.0256 2.1364 -2.4558 Br 0 0 0 0 0 0 4.3209 4.9694 -1.5338 O 0 0 0 0 0 0 2.2029 5.8646 -0.0561 O 0 0 0 0 0 0 1.1082 6.3424 0.7102 C 0 0 0 0 0 0 -4.6664 -5.4319 1.2629 H 0 0 0 0 0 0 -3.7290 -5.6860 2.7605 H 0 0 0 0 0 0 -3.9034 -4.0549 2.0827 H 0 0 0 0 0 0 -3.8361 -7.9135 1.3858 H 0 0 0 0 0 0 -2.7790 -9.9489 0.3787 H 0 0 0 0 0 0 -0.6749 -9.7800 -0.9097 H 0 0 0 0 0 0 0.4569 -7.5692 -1.2430 H 0 0 0 0 0 0 -1.6407 -2.7784 1.9276 H 0 0 0 0 0 0 -2.5613 -2.5289 0.4569 H 0 0 0 0 0 0 -1.1641 -0.3813 0.9914 H 0 0 0 0 0 0 -0.3759 1.6204 0.8378 H 0 0 0 0 0 0 0.4751 3.8695 0.6868 H 0 0 0 0 0 0 2.7159 0.7357 -1.2477 H 0 0 0 0 0 0 5.0071 4.5515 -2.0343 H 0 0 0 0 0 0 1.2025 7.4213 0.8343 H 0 0 0 0 0 0 0.1575 6.1509 0.2110 H 0 0 0 0 0 0 1.0932 5.8972 1.7058 H 0 0 0 0 0 0 -0.7203 -5.1742 -0.0997 N 0 3 0 0 0 0 0.0853 -4.7160 -0.5262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 43 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03868269 > 48.4157 > 0.000141111 > 1 > ZINC03868269-4712 $$$$ ZINC03868324 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.9970 11.0012 -0.8798 C 0 0 0 0 0 0 5.2957 10.4727 -0.7607 C 0 0 0 0 0 0 5.4785 9.1452 -0.3266 C 0 0 0 0 0 0 4.3695 8.3299 -0.0048 C 0 0 0 0 0 0 3.0697 8.8720 -0.1326 C 0 0 0 0 0 0 2.8841 10.1992 -0.5663 C 0 0 0 0 0 0 4.5906 6.9470 0.4498 C 0 0 0 0 0 0 3.9292 6.2020 1.4075 C 0 0 0 0 0 0 4.6140 4.6109 1.6076 S 0 0 0 0 0 0 5.7699 4.9850 0.3416 C 0 0 0 0 0 0 5.6266 6.2150 -0.1464 N 0 0 0 0 0 0 6.7331 4.0814 -0.0967 N 0 0 0 0 0 0 7.7416 4.3561 -1.1216 C 0 0 0 0 0 0 9.1644 4.2473 -0.5412 C 0 0 0 0 0 0 9.3621 2.9415 -0.0082 O 0 0 0 0 0 0 8.4158 2.6404 1.0117 C 0 0 0 0 0 0 6.9894 2.7426 0.4373 C 0 0 0 0 0 0 2.8187 6.5627 2.2560 C 0 0 0 0 0 0 1.5784 6.3926 1.9544 N 0 0 0 0 0 0 1.2757 5.8141 0.7625 N 0 0 0 0 0 0 0.0371 5.6716 0.2719 C 0 0 0 0 0 0 -0.9853 5.9744 0.8849 O 0 0 0 0 0 0 -0.0340 5.0285 -1.0820 C 0 0 0 0 0 0 0.9663 5.2598 -2.0576 C 0 0 0 0 0 0 0.8739 4.6521 -3.3252 C 0 0 0 0 0 0 -0.2204 3.8209 -3.6302 C 0 0 0 0 0 0 -1.2281 3.6037 -2.6728 C 0 0 0 0 0 0 -1.1374 4.2089 -1.4046 C 0 0 0 0 0 0 -2.2893 2.8072 -2.9825 O 0 0 0 0 0 0 3.8545 12.0193 -1.2132 H 0 0 0 0 0 0 6.1527 11.0846 -1.0030 H 0 0 0 0 0 0 6.4807 8.7499 -0.2396 H 0 0 0 0 0 0 2.1972 8.2794 0.0913 H 0 0 0 0 0 0 1.8853 10.6013 -0.6599 H 0 0 0 0 0 0 7.6202 3.6533 -1.9470 H 0 0 0 0 0 0 7.5979 5.3506 -1.5456 H 0 0 0 0 0 0 9.3270 4.9997 0.2324 H 0 0 0 0 0 0 9.9044 4.4270 -1.3214 H 0 0 0 0 0 0 8.5444 3.3180 1.8575 H 0 0 0 0 0 0 8.6025 1.6314 1.3799 H 0 0 0 0 0 0 6.2688 2.4828 1.2119 H 0 0 0 0 0 0 6.8574 2.0073 -0.3579 H 0 0 0 0 0 0 3.0734 6.9893 3.2268 H 0 0 0 0 0 0 2.0567 5.4868 0.2161 H 0 0 0 0 0 0 1.8037 5.9117 -1.8529 H 0 0 0 0 0 0 1.6376 4.8280 -4.0689 H 0 0 0 0 0 0 -0.2934 3.3567 -4.6032 H 0 0 0 0 0 0 -1.9101 4.0508 -0.6651 H 0 0 0 0 0 0 -2.9377 2.7617 -2.2967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03868324 > 20.2149 > 0.000113073 > 1 > ZINC03868324-4713 $$$$ ZINC03868361 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -11.7731 4.1023 -4.9978 C 0 0 0 0 0 0 -13.1330 4.1134 -4.6361 C 0 0 0 0 0 0 -13.6067 3.2012 -3.6745 C 0 0 0 0 0 0 -12.7256 2.2787 -3.0785 C 0 0 0 0 0 0 -11.3588 2.2545 -3.4373 C 0 0 0 0 0 0 -10.8922 3.1796 -4.4003 C 0 0 0 0 0 0 -10.4752 1.2647 -2.7860 C 0 0 0 0 0 0 -9.4158 0.5710 -3.2627 C 0 0 0 0 0 0 -9.0227 0.5035 -4.6815 C 0 0 0 0 0 0 -9.7955 0.6629 -5.6212 O 0 0 0 0 0 0 -7.7337 0.2609 -4.9746 N 0 0 0 0 0 0 -6.6522 0.0193 -4.0994 C 0 0 0 0 0 0 -5.3333 0.1241 -4.5854 C 0 0 0 0 0 0 -4.2339 -0.1181 -3.7321 C 0 0 0 0 0 0 -4.4708 -0.4988 -2.3890 C 0 0 0 0 0 0 -5.7895 -0.6144 -1.9059 C 0 0 0 0 0 0 -6.8739 -0.3556 -2.7640 C 0 0 0 0 0 0 -8.5175 -0.5207 -2.1813 S 0 0 0 0 0 0 -2.8387 -0.0121 -4.2769 C 0 0 0 0 0 0 -2.6043 -0.2195 -5.4651 O 0 0 0 0 0 0 -1.9059 0.3806 -3.4062 N 0 0 0 0 0 0 -0.4984 0.5745 -3.7103 C 0 0 0 0 0 0 0.3241 0.1881 -2.4770 C 0 0 1 0 0 0 0.2240 -0.8807 -2.2755 H 0 0 0 0 0 0 1.8031 0.5655 -2.5502 C 0 0 0 0 0 0 2.1788 0.8595 -1.1025 C 0 0 0 0 0 0 0.8550 0.7758 -0.3397 C 0 0 0 0 0 0 -0.1396 0.9070 -1.3442 O 0 0 0 0 0 0 -13.2021 1.4139 -2.1502 F 0 0 0 0 0 0 -11.4033 4.7990 -5.7364 H 0 0 0 0 0 0 -13.8113 4.8181 -5.0947 H 0 0 0 0 0 0 -14.6481 3.2027 -3.3898 H 0 0 0 0 0 0 -9.8519 3.1903 -4.6876 H 0 0 0 0 0 0 -10.6805 1.1443 -1.7324 H 0 0 0 0 0 0 -7.5281 0.2806 -5.9601 H 0 0 0 0 0 0 -5.1514 0.3964 -5.6161 H 0 0 0 0 0 0 -3.6484 -0.7192 -1.7234 H 0 0 0 0 0 0 -5.9704 -0.9106 -0.8828 H 0 0 0 0 0 0 -2.1782 0.5798 -2.4553 H 0 0 0 0 0 0 -0.3422 1.6224 -3.9687 H 0 0 0 0 0 0 -0.1872 -0.0215 -4.5706 H 0 0 0 0 0 0 2.4068 -0.2280 -2.9919 H 0 0 0 0 0 0 1.9423 1.4646 -3.1518 H 0 0 0 0 0 0 2.9066 0.1486 -0.7100 H 0 0 0 0 0 0 2.6095 1.8582 -1.0201 H 0 0 0 0 0 0 0.7505 -0.1961 0.1456 H 0 0 0 0 0 0 0.7584 1.5488 0.4234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03868361 > 23_R_28_22_25_24 > 16.497 > 0.000103696 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03868361-4714 $$$$ ZINC03868362 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 13.5866 -3.0601 1.4892 C 0 0 0 0 0 0 14.3801 -2.5730 2.5445 C 0 0 0 0 0 0 14.0124 -2.8428 3.8762 C 0 0 0 0 0 0 12.8540 -3.5939 4.1531 C 0 0 0 0 0 0 12.0471 -4.0841 3.1016 C 0 0 0 0 0 0 12.4276 -3.8110 1.7674 C 0 0 0 0 0 0 10.8364 -4.8562 3.4403 C 0 0 0 0 0 0 9.6200 -4.8332 2.8478 C 0 0 0 0 0 0 8.5871 -5.7820 3.2968 C 0 0 0 0 0 0 8.8420 -6.8159 3.9088 O 0 0 0 0 0 0 7.2929 -5.5052 3.0676 N 0 0 0 0 0 0 6.7094 -4.3560 2.4947 C 0 0 0 0 0 0 5.3295 -4.1269 2.6694 C 0 0 0 0 0 0 4.7162 -2.9828 2.1126 C 0 0 0 0 0 0 5.4971 -2.0818 1.3495 C 0 0 0 0 0 0 6.8741 -2.3169 1.1658 C 0 0 0 0 0 0 7.4735 -3.4537 1.7387 C 0 0 0 0 0 0 9.1765 -3.7660 1.4840 S 0 0 0 0 0 0 3.2425 -2.7680 2.3025 C 0 0 0 0 0 0 2.4770 -3.7177 2.4505 O 0 0 0 0 0 0 2.8469 -1.4943 2.3626 N 0 0 0 0 0 0 1.4797 -1.0451 2.5625 C 0 0 0 0 0 0 1.2683 0.2442 1.7628 C 0 0 1 0 0 0 1.3450 0.0419 0.6922 H 0 0 0 0 0 0 -0.0413 0.9739 2.0597 C 0 0 0 0 0 0 0.3063 2.4454 1.8662 C 0 0 0 0 0 0 1.8163 2.4520 1.6195 C 0 0 0 0 0 0 2.2595 1.1976 2.1146 O 0 0 0 0 0 0 12.5172 -3.8390 5.4424 F 0 0 0 0 0 0 13.8674 -2.8624 0.4646 H 0 0 0 0 0 0 15.2699 -1.9975 2.3344 H 0 0 0 0 0 0 14.6159 -2.4752 4.6925 H 0 0 0 0 0 0 11.8431 -4.1934 0.9445 H 0 0 0 0 0 0 10.9881 -5.5591 4.2494 H 0 0 0 0 0 0 6.6619 -6.1946 3.4424 H 0 0 0 0 0 0 4.7283 -4.8228 3.2386 H 0 0 0 0 0 0 5.0474 -1.2143 0.8878 H 0 0 0 0 0 0 7.4688 -1.6327 0.5782 H 0 0 0 0 0 0 3.5384 -0.7642 2.2796 H 0 0 0 0 0 0 1.3262 -0.8706 3.6280 H 0 0 0 0 0 0 0.7576 -1.8025 2.2509 H 0 0 0 0 0 0 -0.3509 0.8060 3.0921 H 0 0 0 0 0 0 -0.8516 0.6410 1.4104 H 0 0 0 0 0 0 -0.2328 2.8930 1.0306 H 0 0 0 0 0 0 0.0595 3.0122 2.7648 H 0 0 0 0 0 0 2.0323 2.5143 0.5516 H 0 0 0 0 0 0 2.3213 3.2804 2.1174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03868362 > 23_R_28_22_25_24 > 13.3099 > 6.07452e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC03868362-4715 $$$$ ZINC03868363 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.1761 0.2945 -3.3058 C 0 0 0 0 0 0 -10.3372 1.0022 -3.6682 C 0 0 0 0 0 0 -10.4618 2.3614 -3.3242 C 0 0 0 0 0 0 -9.4315 3.0107 -2.6174 C 0 0 0 0 0 0 -8.2631 2.3091 -2.2435 C 0 0 0 0 0 0 -8.1455 0.9452 -2.5995 C 0 0 0 0 0 0 -7.2115 3.0338 -1.4997 C 0 0 0 0 0 0 -6.3739 2.6223 -0.5199 C 0 0 0 0 0 0 -6.4819 1.3384 0.1956 C 0 0 0 0 0 0 -7.5264 0.7090 0.3320 O 0 0 0 0 0 0 -5.3677 0.8108 0.7305 N 0 0 0 0 0 0 -4.0547 1.3306 0.7459 C 0 0 0 0 0 0 -2.9775 0.4772 1.0592 C 0 0 0 0 0 0 -1.6563 0.9757 1.0979 C 0 0 0 0 0 0 -1.4224 2.3406 0.8023 C 0 0 0 0 0 0 -2.5007 3.1968 0.5024 C 0 0 0 0 0 0 -3.8124 2.6888 0.4823 C 0 0 0 0 0 0 -5.1626 3.7495 0.1361 S 0 0 0 0 0 0 -0.5229 0.0408 1.4076 C 0 0 0 0 0 0 -0.5967 -1.1561 1.1397 O 0 0 0 0 0 0 0.5187 0.5844 2.0417 N 0 0 0 0 0 0 1.7139 -0.1269 2.4617 C 0 0 0 0 0 0 2.9119 0.8202 2.3419 C 0 0 2 0 0 0 3.0893 1.0747 1.2946 H 0 0 0 0 0 0 4.2028 0.3026 2.9752 C 0 0 0 0 0 0 4.9057 1.5653 3.4599 C 0 0 0 0 0 0 3.8972 2.6869 3.2020 C 0 0 0 0 0 0 2.6537 2.0169 3.0604 O 0 0 0 0 0 0 -9.5699 4.3214 -2.3022 F 0 0 0 0 0 0 -9.0746 -0.7494 -3.5658 H 0 0 0 0 0 0 -11.1301 0.5050 -4.2076 H 0 0 0 0 0 0 -11.3483 2.9129 -3.5988 H 0 0 0 0 0 0 -7.2607 0.3865 -2.3352 H 0 0 0 0 0 0 -7.0499 4.0370 -1.8663 H 0 0 0 0 0 0 -5.5061 -0.0936 1.1507 H 0 0 0 0 0 0 -3.1529 -0.5696 1.2668 H 0 0 0 0 0 0 -0.4187 2.7412 0.7971 H 0 0 0 0 0 0 -2.3233 4.2405 0.2870 H 0 0 0 0 0 0 0.4914 1.5661 2.2731 H 0 0 0 0 0 0 1.5774 -0.4518 3.4938 H 0 0 0 0 0 0 1.8816 -1.0222 1.8596 H 0 0 0 0 0 0 3.9829 -0.3413 3.8277 H 0 0 0 0 0 0 4.8033 -0.2722 2.2694 H 0 0 0 0 0 0 5.1315 1.4862 4.5241 H 0 0 0 0 0 0 5.8426 1.7474 2.9324 H 0 0 0 0 0 0 3.8675 3.4208 4.0080 H 0 0 0 0 0 0 4.1319 3.2104 2.2737 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03868363 > 23_S_28_22_25_24 > 16.4993 > 9.02455e-05 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC03868363-4716 $$$$ ZINC03868364 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.7428 0.4836 1.2290 C 0 0 0 0 0 0 7.7038 1.0383 0.3634 C 0 0 0 0 0 0 7.3002 1.9312 -0.6471 C 0 0 0 0 0 0 5.9407 2.2666 -0.7948 C 0 0 0 0 0 0 4.9662 1.7120 0.0655 C 0 0 0 0 0 0 5.3827 0.8193 1.0800 C 0 0 0 0 0 0 3.5525 2.0834 -0.1351 C 0 0 0 0 0 0 2.4470 1.3096 -0.0324 C 0 0 0 0 0 0 1.1209 1.9345 -0.1734 C 0 0 0 0 0 0 0.9239 3.1378 -0.0255 O 0 0 0 0 0 0 0.0658 1.1759 -0.5130 N 0 0 0 0 0 0 0.0139 -0.1948 -0.8414 C 0 0 0 0 0 0 -1.1293 -0.7018 -1.4922 C 0 0 0 0 0 0 -1.2157 -2.0710 -1.8285 C 0 0 0 0 0 0 -0.1317 -2.9280 -1.5208 C 0 0 0 0 0 0 1.0051 -2.4236 -0.8587 C 0 0 0 0 0 0 1.0695 -1.0604 -0.5161 C 0 0 0 0 0 0 2.4649 -0.4391 0.3377 S 0 0 0 0 0 0 -2.4331 -2.5808 -2.5447 C 0 0 0 0 0 0 -3.0987 -1.8440 -3.2683 O 0 0 0 0 0 0 -2.7675 -3.8476 -2.2877 N 0 0 0 0 0 0 -3.9128 -4.5462 -2.8456 C 0 0 0 0 0 0 -3.5345 -6.0165 -3.0499 C 0 0 2 0 0 0 -2.7534 -6.1039 -3.8083 H 0 0 0 0 0 0 -4.7039 -6.9351 -3.4021 C 0 0 0 0 0 0 -4.3229 -8.2711 -2.7748 C 0 0 0 0 0 0 -3.0442 -7.9733 -1.9889 C 0 0 0 0 0 0 -3.0467 -6.5622 -1.8336 O 0 0 0 0 0 0 5.5743 3.1260 -1.7761 F 0 0 0 0 0 0 7.0471 -0.1969 2.0113 H 0 0 0 0 0 0 8.7476 0.7833 0.4755 H 0 0 0 0 0 0 8.0303 2.3636 -1.3147 H 0 0 0 0 0 0 4.6632 0.3998 1.7664 H 0 0 0 0 0 0 3.4116 3.1349 -0.3499 H 0 0 0 0 0 0 -0.7856 1.7012 -0.6263 H 0 0 0 0 0 0 -1.9490 -0.0438 -1.7468 H 0 0 0 0 0 0 -0.1584 -3.9736 -1.7927 H 0 0 0 0 0 0 1.8277 -3.0799 -0.6142 H 0 0 0 0 0 0 -2.2011 -4.3815 -1.6457 H 0 0 0 0 0 0 -4.7469 -4.4529 -2.1493 H 0 0 0 0 0 0 -4.2304 -4.1055 -3.7927 H 0 0 0 0 0 0 -5.6286 -6.5723 -2.9514 H 0 0 0 0 0 0 -4.8618 -7.0022 -4.4790 H 0 0 0 0 0 0 -5.1150 -8.6141 -2.1081 H 0 0 0 0 0 0 -4.1557 -9.0477 -3.5219 H 0 0 0 0 0 0 -3.0135 -8.4825 -1.0252 H 0 0 0 0 0 0 -2.1629 -8.2711 -2.5594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03868364 > 23_S_28_22_25_24 > 13.3987 > 9.02183e-05 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC03868364-4717 $$$$ ZINC03868365 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.2540 0.1037 -3.2384 C 0 0 0 0 0 0 6.1969 1.0486 -3.2281 O 0 0 0 0 0 0 6.5601 2.2653 -2.5904 C 0 0 0 0 0 0 5.3644 3.2191 -2.6577 C 0 0 0 0 0 0 4.1774 2.5267 -2.1822 N 0 0 0 0 0 0 3.1584 3.0948 -1.5327 C 0 0 0 0 0 0 3.1015 4.2984 -1.2925 O 0 0 0 0 0 0 2.0256 2.1781 -1.1705 C 0 0 0 0 0 0 2.2555 0.8185 -0.8488 C 0 0 0 0 0 0 1.1783 -0.0202 -0.4996 C 0 0 0 0 0 0 -0.1279 0.5004 -0.4563 C 0 0 0 0 0 0 -0.3654 1.8542 -0.7458 C 0 0 0 0 0 0 0.7103 2.6897 -1.1082 C 0 0 0 0 0 0 -1.6729 2.3864 -0.7075 N 0 0 0 0 0 0 -2.7768 1.8820 -0.1303 C 0 0 0 0 0 0 -3.8193 2.5173 -0.2543 O 0 0 0 0 0 0 -2.6606 0.6145 0.6125 C 0 0 0 0 0 0 -3.4756 0.2332 1.6230 C 0 0 0 0 0 0 -4.5012 0.9844 2.3768 C 0 0 0 0 0 0 -4.3634 2.3552 2.6971 C 0 0 0 0 0 0 -5.3696 3.0313 3.4146 C 0 0 0 0 0 0 -6.5263 2.3423 3.8242 C 0 0 0 0 0 0 -6.6709 0.9766 3.5160 C 0 0 0 0 0 0 -5.6649 0.3019 2.7980 C 0 0 0 0 0 0 -5.8221 -1.0146 2.5177 F 0 0 0 0 0 0 -1.4775 -0.5392 -0.0488 S 0 0 0 0 0 0 6.9255 -0.8092 -3.7355 H 0 0 0 0 0 0 8.1210 0.4861 -3.7790 H 0 0 0 0 0 0 7.5611 -0.1579 -2.2248 H 0 0 0 0 0 0 7.4262 2.7152 -3.0788 H 0 0 0 0 0 0 6.8303 2.0751 -1.5501 H 0 0 0 0 0 0 5.1924 3.5383 -3.6862 H 0 0 0 0 0 0 5.5681 4.1176 -2.0718 H 0 0 0 0 0 0 4.1350 1.5405 -2.3916 H 0 0 0 0 0 0 3.2554 0.4089 -0.8610 H 0 0 0 0 0 0 1.3522 -1.0602 -0.2641 H 0 0 0 0 0 0 0.5385 3.7329 -1.3359 H 0 0 0 0 0 0 -1.8148 3.2818 -1.1455 H 0 0 0 0 0 0 -3.3130 -0.7627 2.0086 H 0 0 0 0 0 0 -3.4815 2.8999 2.3964 H 0 0 0 0 0 0 -5.2529 4.0801 3.6469 H 0 0 0 0 0 0 -7.3007 2.8590 4.3723 H 0 0 0 0 0 0 -7.5542 0.4394 3.8268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC03868365 > 5.77199 > 9.38424e-05 > 1 > ZINC03868365-4718 $$$$ ZINC03868368 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7153 13.3978 7.8470 C 0 0 0 0 0 0 4.5298 13.4176 9.2420 C 0 0 0 0 0 0 5.0716 12.3872 10.0334 C 0 0 0 0 0 0 5.7949 11.3390 9.4329 C 0 0 0 0 0 0 5.9846 11.3074 8.0330 C 0 0 0 0 0 0 5.4386 12.3482 7.2470 C 0 0 0 0 0 0 6.7427 10.1865 7.4471 C 0 0 0 0 0 0 6.4983 9.5052 6.3043 C 0 0 0 0 0 0 7.4597 8.4832 5.8592 C 0 0 0 0 0 0 8.6277 8.4432 6.2342 O 0 0 0 0 0 0 7.0488 7.5099 5.0295 N 0 0 0 0 0 0 5.7539 7.2376 4.5408 C 0 0 0 0 0 0 5.4789 5.9700 3.9879 C 0 0 0 0 0 0 4.1917 5.6681 3.4897 C 0 0 0 0 0 0 3.1736 6.6492 3.5649 C 0 0 0 0 0 0 3.4536 7.9207 4.1043 C 0 0 0 0 0 0 4.7438 8.2108 4.5843 C 0 0 0 0 0 0 5.1012 9.7975 5.2287 S 0 0 0 0 0 0 3.9173 4.3004 2.9384 C 0 0 0 0 0 0 4.5388 3.3119 3.3213 O 0 0 0 0 0 0 3.0028 4.2213 1.9627 N 0 0 0 0 0 0 2.7091 2.9874 1.2407 C 0 0 0 0 0 0 1.9909 1.9458 2.1334 C 0 0 0 0 0 0 0.8760 -0.2836 2.1675 C 0 0 0 0 0 0 1.5566 -1.6587 2.1958 C 0 0 0 0 0 0 2.6388 -1.5731 1.1249 C 0 0 0 0 0 0 3.0442 -0.1026 1.1679 C 0 0 0 0 0 0 6.3032 10.3532 10.2110 F 0 0 0 0 0 0 4.3088 14.1913 7.2361 H 0 0 0 0 0 0 3.9779 14.2227 9.7054 H 0 0 0 0 0 0 4.9363 12.3958 11.1046 H 0 0 0 0 0 0 5.5895 12.3607 6.1783 H 0 0 0 0 0 0 7.6318 9.9286 8.0085 H 0 0 0 0 0 0 7.7713 6.8413 4.8179 H 0 0 0 0 0 0 6.2536 5.2161 3.9531 H 0 0 0 0 0 0 2.1703 6.4420 3.2232 H 0 0 0 0 0 0 2.6814 8.6752 4.1558 H 0 0 0 0 0 0 2.5916 5.0897 1.6496 H 0 0 0 0 0 0 3.6512 2.5924 0.8546 H 0 0 0 0 0 0 2.0973 3.2348 0.3722 H 0 0 0 0 0 0 1.0180 2.3478 2.4224 H 0 0 0 0 0 0 2.5336 1.7701 3.0640 H 0 0 0 0 0 0 -0.0713 -0.3335 1.6276 H 0 0 0 0 0 0 0.6515 0.0489 3.1834 H 0 0 0 0 0 0 2.0192 -1.8224 3.1713 H 0 0 0 0 0 0 0.8592 -2.4811 2.0260 H 0 0 0 0 0 0 3.4750 -2.2494 1.3131 H 0 0 0 0 0 0 2.2228 -1.8256 0.1476 H 0 0 0 0 0 0 3.7645 0.0488 1.9758 H 0 0 0 0 0 0 3.5172 0.2212 0.2393 H 0 0 0 0 0 0 1.7926 0.6421 1.4507 N 0 3 0 0 0 0 1.3546 0.8247 0.5581 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03868368 > 55.2909 > 9.45147e-05 > 1 > ZINC03868368-4719 $$$$ ZINC03868369 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.4893 4.6794 -2.3908 C 0 0 0 0 0 0 8.8262 2.8020 -1.5535 C 0 0 0 0 0 0 6.4167 2.4878 -1.9602 C 0 0 0 0 0 0 5.3350 2.4581 -3.0690 C 0 0 0 0 0 0 4.0953 1.8381 -2.6115 N 0 0 0 0 0 0 3.2795 2.4018 -1.7110 C 0 0 0 0 0 0 3.5558 3.4679 -1.1660 O 0 0 0 0 0 0 1.9790 1.6994 -1.4573 C 0 0 0 0 0 0 1.8824 0.2880 -1.5173 C 0 0 0 0 0 0 0.6514 -0.3496 -1.2643 C 0 0 0 0 0 0 -0.4811 0.4179 -0.9367 C 0 0 0 0 0 0 -0.3913 1.8163 -0.8451 C 0 0 0 0 0 0 0.8369 2.4558 -1.1106 C 0 0 0 0 0 0 -1.5223 2.5960 -0.5187 N 0 0 0 0 0 0 -2.6868 2.2149 0.0334 C 0 0 0 0 0 0 -3.5367 3.0832 0.1991 O 0 0 0 0 0 0 -2.8580 0.7988 0.4040 C 0 0 0 0 0 0 -3.7066 0.3456 1.3555 C 0 0 0 0 0 0 -4.4964 1.0655 2.3764 C 0 0 0 0 0 0 -4.0257 2.2276 3.0313 C 0 0 0 0 0 0 -4.8185 2.8809 3.9953 C 0 0 0 0 0 0 -6.0920 2.3769 4.3189 C 0 0 0 0 0 0 -6.5676 1.2179 3.6774 C 0 0 0 0 0 0 -5.7749 0.5663 2.7134 C 0 0 0 0 0 0 -6.2489 -0.5516 2.1119 F 0 0 0 0 0 0 -2.0204 -0.3650 -0.6510 S 0 0 0 0 0 0 7.2395 5.0637 -1.3998 H 0 0 0 0 0 0 8.4080 5.1707 -2.7159 H 0 0 0 0 0 0 6.7023 4.9934 -3.0768 H 0 0 0 0 0 0 9.0015 1.7265 -1.6144 H 0 0 0 0 0 0 9.7350 3.2971 -1.9004 H 0 0 0 0 0 0 8.6832 3.0611 -0.5025 H 0 0 0 0 0 0 6.0419 2.9397 -1.0399 H 0 0 0 0 0 0 6.6603 1.4545 -1.7051 H 0 0 0 0 0 0 5.6933 1.9046 -3.9380 H 0 0 0 0 0 0 5.0934 3.4628 -3.4198 H 0 0 0 0 0 0 3.7593 1.0035 -3.0719 H 0 0 0 0 0 0 2.7431 -0.3221 -1.7481 H 0 0 0 0 0 0 0.5709 -1.4261 -1.3190 H 0 0 0 0 0 0 0.9113 3.5328 -1.0445 H 0 0 0 0 0 0 -1.4680 3.5863 -0.6916 H 0 0 0 0 0 0 -3.7802 -0.7283 1.4476 H 0 0 0 0 0 0 -3.0502 2.6271 2.8010 H 0 0 0 0 0 0 -4.4495 3.7711 4.4842 H 0 0 0 0 0 0 -6.7034 2.8771 5.0559 H 0 0 0 0 0 0 -7.5431 0.8235 3.9199 H 0 0 0 0 0 0 7.6547 3.2028 -2.3712 N 0 3 0 0 0 0 7.8633 2.9150 -3.3181 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03868369 > 37.8237 > 9.7628e-05 > 1 > ZINC03868369-4720 $$$$ ZINC03868370 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.6354 2.1287 -0.3080 C 0 0 0 0 0 0 6.3208 2.1784 -0.8428 O 0 0 0 0 0 0 6.2605 2.2022 -2.2355 C 0 0 0 0 0 0 5.2984 3.3287 -2.6219 C 0 0 0 0 0 0 3.9943 3.0611 -2.0435 N 0 0 0 0 0 0 2.9606 3.9013 -2.0779 C 0 0 0 0 0 0 2.9967 4.9843 -2.6582 O 0 0 0 0 0 0 1.7017 3.4129 -1.4217 C 0 0 0 0 0 0 1.7473 2.5720 -0.2837 C 0 0 0 0 0 0 0.5536 2.1349 0.3243 C 0 0 0 0 0 0 -0.6871 2.5488 -0.1940 C 0 0 0 0 0 0 -0.7451 3.4061 -1.3053 C 0 0 0 0 0 0 0.4488 3.8323 -1.9214 C 0 0 0 0 0 0 -1.9852 3.8258 -1.8348 N 0 0 0 0 0 0 -3.2035 3.7916 -1.2687 C 0 0 0 0 0 0 -4.1498 4.1907 -1.9404 O 0 0 0 0 0 0 -3.3194 3.2885 0.1116 C 0 0 0 0 0 0 -4.3009 3.6289 0.9786 C 0 0 0 0 0 0 -5.3401 4.6769 0.9027 C 0 0 0 0 0 0 -5.1102 5.9395 0.3079 C 0 0 0 0 0 0 -6.1327 6.9070 0.2548 C 0 0 0 0 0 0 -7.3988 6.6241 0.8002 C 0 0 0 0 0 0 -7.6365 5.3730 1.3998 C 0 0 0 0 0 0 -6.6140 4.4063 1.4516 C 0 0 0 0 0 0 -6.8632 3.2109 2.0393 F 0 0 0 0 0 0 -2.1778 1.9911 0.5375 S 0 0 0 0 0 0 5.7220 1.0211 -2.7372 O 0 0 0 0 0 0 6.5380 -0.1258 -2.5623 C 0 0 0 0 0 0 7.5844 2.0815 0.7798 H 0 0 0 0 0 0 8.1836 1.2528 -0.6557 H 0 0 0 0 0 0 8.2002 3.0225 -0.5766 H 0 0 0 0 0 0 7.2381 2.3850 -2.6913 H 0 0 0 0 0 0 5.2261 3.3851 -3.7091 H 0 0 0 0 0 0 5.6933 4.2787 -2.2578 H 0 0 0 0 0 0 3.8983 2.1642 -1.5925 H 0 0 0 0 0 0 2.6942 2.2608 0.1347 H 0 0 0 0 0 0 0.5885 1.4850 1.1865 H 0 0 0 0 0 0 0.4166 4.4898 -2.7794 H 0 0 0 0 0 0 -1.9737 4.2357 -2.7542 H 0 0 0 0 0 0 -4.2941 3.1083 1.9251 H 0 0 0 0 0 0 -4.1445 6.1774 -0.1113 H 0 0 0 0 0 0 -5.9438 7.8650 -0.2079 H 0 0 0 0 0 0 -8.1855 7.3632 0.7586 H 0 0 0 0 0 0 -8.6042 5.1472 1.8219 H 0 0 0 0 0 0 6.6502 -0.3746 -1.5066 H 0 0 0 0 0 0 6.0726 -0.9802 -3.0536 H 0 0 0 0 0 0 7.5268 0.0149 -3.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03868370 > -3.42099 > 7.38781e-05 > 1 > ZINC03868370-4721 $$$$ ZINC03868375 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.9653 2.8357 -3.9206 C 0 0 0 0 0 0 8.7667 2.2293 -3.4668 O 0 0 0 0 0 0 7.8134 3.1744 -3.0137 C 0 0 0 0 0 0 6.5656 2.4145 -2.5505 C 0 0 0 0 0 0 5.4634 3.3510 -2.0351 C 0 0 0 0 0 0 4.2943 2.5964 -1.6033 N 0 0 0 0 0 0 3.2008 3.1580 -1.0760 C 0 0 0 0 0 0 3.0707 4.3717 -0.9375 O 0 0 0 0 0 0 2.0857 2.2144 -0.7303 C 0 0 0 0 0 0 2.3510 0.9066 -0.2574 C 0 0 0 0 0 0 1.2881 0.0423 0.0728 C 0 0 0 0 0 0 -0.0405 0.4873 -0.0539 C 0 0 0 0 0 0 -0.3160 1.7926 -0.4939 C 0 0 0 0 0 0 0.7470 2.6524 -0.8369 C 0 0 0 0 0 0 -1.6458 2.2490 -0.6259 N 0 0 0 0 0 0 -2.7737 1.7359 -0.1057 C 0 0 0 0 0 0 -3.8294 2.2955 -0.3852 O 0 0 0 0 0 0 -2.6672 0.5505 0.7634 C 0 0 0 0 0 0 -3.5566 0.2159 1.7266 C 0 0 0 0 0 0 -4.6867 0.9713 2.3067 C 0 0 0 0 0 0 -4.6485 2.3712 2.5057 C 0 0 0 0 0 0 -5.7521 3.0497 3.0589 C 0 0 0 0 0 0 -6.9078 2.3345 3.4237 C 0 0 0 0 0 0 -6.9541 0.9403 3.2356 C 0 0 0 0 0 0 -5.8508 0.2632 2.6817 C 0 0 0 0 0 0 -5.9147 -1.0803 2.5153 F 0 0 0 0 0 0 -1.3696 -0.5875 0.3282 S 0 0 0 0 0 0 10.6609 2.0665 -4.2563 H 0 0 0 0 0 0 9.7762 3.5063 -4.7599 H 0 0 0 0 0 0 10.4494 3.4008 -3.1229 H 0 0 0 0 0 0 7.5575 3.8660 -3.8183 H 0 0 0 0 0 0 8.2264 3.7600 -2.1905 H 0 0 0 0 0 0 6.8507 1.7118 -1.7666 H 0 0 0 0 0 0 6.1864 1.8182 -3.3815 H 0 0 0 0 0 0 5.1680 4.0530 -2.8173 H 0 0 0 0 0 0 5.8361 3.9470 -1.1996 H 0 0 0 0 0 0 4.2910 1.5976 -1.7341 H 0 0 0 0 0 0 3.3664 0.5580 -0.1352 H 0 0 0 0 0 0 1.4894 -0.9591 0.4249 H 0 0 0 0 0 0 0.5464 3.6586 -1.1790 H 0 0 0 0 0 0 -1.7896 3.0912 -1.1585 H 0 0 0 0 0 0 -3.3829 -0.7294 2.2198 H 0 0 0 0 0 0 -3.7694 2.9368 2.2371 H 0 0 0 0 0 0 -5.7105 4.1203 3.1997 H 0 0 0 0 0 0 -7.7565 2.8527 3.8458 H 0 0 0 0 0 0 -7.8360 0.3830 3.5134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03868375 > 15.0197 > 5.78598e-05 > 1 > ZINC03868375-4722 $$$$ ZINC03868381 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.9456 2.8539 -3.9477 C 0 0 0 0 0 0 8.7513 2.2438 -3.4875 O 0 0 0 0 0 0 7.7964 3.1861 -3.0320 C 0 0 0 0 0 0 6.5535 2.4223 -2.5621 C 0 0 0 0 0 0 5.4501 3.3555 -2.0435 C 0 0 0 0 0 0 4.2857 2.5972 -1.6053 N 0 0 0 0 0 0 3.1926 3.1556 -1.0738 C 0 0 0 0 0 0 3.0587 4.3689 -0.9362 O 0 0 0 0 0 0 2.0825 2.2083 -0.7217 C 0 0 0 0 0 0 2.3548 0.9025 -0.2475 C 0 0 0 0 0 0 1.2964 0.0349 0.0887 C 0 0 0 0 0 0 -0.0344 0.4746 -0.0332 C 0 0 0 0 0 0 -0.3166 1.7778 -0.4746 C 0 0 0 0 0 0 0.7417 2.6410 -0.8235 C 0 0 0 0 0 0 -1.6482 2.2299 -0.6015 N 0 0 0 0 0 0 -2.7729 1.7154 -0.0761 C 0 0 0 0 0 0 -3.8292 2.2803 -0.3424 O 0 0 0 0 0 0 -2.6636 0.5245 0.7856 C 0 0 0 0 0 0 -3.5593 0.1825 1.7397 C 0 0 0 0 0 0 -4.6946 0.9437 2.3036 C 0 0 0 0 0 0 -4.5867 2.3247 2.5893 C 0 0 0 0 0 0 -5.6745 3.0376 3.1290 C 0 0 0 0 0 0 -6.8867 2.3753 3.3942 C 0 0 0 0 0 0 -7.0053 1.0004 3.1191 C 0 0 0 0 0 0 -5.9185 0.2854 2.5781 C 0 0 0 0 0 0 -6.1163 -1.4028 2.2592 Cl 0 0 0 0 0 0 -1.3570 -0.6054 0.3564 S 0 0 0 0 0 0 9.7502 3.5223 -4.7874 H 0 0 0 0 0 0 10.4310 3.4224 -3.1532 H 0 0 0 0 0 0 10.6426 2.0867 -4.2850 H 0 0 0 0 0 0 7.5344 3.8753 -3.8368 H 0 0 0 0 0 0 8.2107 3.7748 -2.2117 H 0 0 0 0 0 0 6.8447 1.7220 -1.7781 H 0 0 0 0 0 0 6.1730 1.8231 -3.3903 H 0 0 0 0 0 0 5.1486 4.0550 -2.8256 H 0 0 0 0 0 0 5.8241 3.9544 -1.2107 H 0 0 0 0 0 0 4.2854 1.5983 -1.7348 H 0 0 0 0 0 0 3.3720 0.5579 -0.1290 H 0 0 0 0 0 0 1.5031 -0.9650 0.4418 H 0 0 0 0 0 0 0.5360 3.6459 -1.1666 H 0 0 0 0 0 0 -1.7961 3.0743 -1.1295 H 0 0 0 0 0 0 -3.3830 -0.7596 2.2375 H 0 0 0 0 0 0 -3.6630 2.8486 2.3948 H 0 0 0 0 0 0 -5.5774 4.0937 3.3357 H 0 0 0 0 0 0 -7.7241 2.9199 3.8057 H 0 0 0 0 0 0 -7.9344 0.4881 3.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC03868381 > 15.3224 > 5.55179e-05 > 1 > ZINC03868381-4723 $$$$ ZINC03868385 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5653 -11.4108 0.0284 C 0 0 0 0 0 0 3.6802 -9.9994 0.0983 O 0 0 0 0 0 0 2.4887 -9.3345 -0.2832 C 0 0 0 0 0 0 2.7237 -7.8241 -0.1704 C 0 0 0 0 0 0 1.4867 -7.0048 -0.5651 C 0 0 0 0 0 0 1.7453 -5.5757 -0.4470 N 0 0 0 0 0 0 0.8525 -4.6310 -0.7624 C 0 0 0 0 0 0 -0.2842 -4.8861 -1.1517 O 0 0 0 0 0 0 1.2941 -3.2145 -0.5336 C 0 0 0 0 0 0 2.6419 -2.8260 -0.7253 C 0 0 0 0 0 0 3.0311 -1.4878 -0.5164 C 0 0 0 0 0 0 2.0729 -0.5325 -0.1308 C 0 0 0 0 0 0 0.7270 -0.8997 0.0339 C 0 0 0 0 0 0 0.3404 -2.2409 -0.1623 C 0 0 0 0 0 0 -0.2431 0.0502 0.4224 N 0 0 0 0 0 0 -0.1757 1.3919 0.3915 C 0 0 0 0 0 0 -1.1417 2.0172 0.8172 O 0 0 0 0 0 0 1.0423 2.0185 -0.1526 C 0 0 0 0 0 0 1.0893 3.2502 -0.7094 C 0 0 0 0 0 0 -0.0025 4.1603 -1.1070 C 0 0 0 0 0 0 0.1620 5.5456 -0.8933 C 0 0 0 0 0 0 -0.8533 6.4536 -1.2533 C 0 0 0 0 0 0 -2.0456 5.9816 -1.8344 C 0 0 0 0 0 0 -2.2193 4.6028 -2.0553 C 0 0 0 0 0 0 -1.2024 3.6983 -1.6950 C 0 0 0 0 0 0 -3.6755 4.0222 -2.7753 Cl 0 0 0 0 0 0 2.5516 1.1279 0.1570 S 0 0 0 0 0 0 2.7831 -11.7775 0.6946 H 0 0 0 0 0 0 3.3427 -11.7398 -0.9875 H 0 0 0 0 0 0 4.5062 -11.8706 0.3311 H 0 0 0 0 0 0 1.6645 -9.6380 0.3647 H 0 0 0 0 0 0 2.2215 -9.5997 -1.3076 H 0 0 0 0 0 0 3.5674 -7.5496 -0.8048 H 0 0 0 0 0 0 3.0135 -7.5873 0.8542 H 0 0 0 0 0 0 0.6397 -7.2694 0.0708 H 0 0 0 0 0 0 1.1950 -7.2342 -1.5919 H 0 0 0 0 0 0 2.6340 -5.2763 -0.0795 H 0 0 0 0 0 0 3.3848 -3.5441 -1.0414 H 0 0 0 0 0 0 4.0613 -1.1927 -0.6537 H 0 0 0 0 0 0 -0.6928 -2.5351 -0.0365 H 0 0 0 0 0 0 -1.1283 -0.3052 0.7451 H 0 0 0 0 0 0 2.0696 3.6031 -0.9936 H 0 0 0 0 0 0 1.0705 5.9178 -0.4415 H 0 0 0 0 0 0 -0.7189 7.5112 -1.0804 H 0 0 0 0 0 0 -2.8276 6.6735 -2.1105 H 0 0 0 0 0 0 -1.3533 2.6452 -1.8767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC03868385 > 12.4402 > 5.37928e-05 > 1 > ZINC03868385-4724 $$$$ ZINC03868390 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.0171 -7.8778 0.8175 C 0 0 0 0 0 0 3.7348 -7.2775 0.8948 O 0 0 0 0 0 0 2.8362 -7.7851 -0.0820 C 0 0 0 0 0 0 1.4822 -7.0956 0.1056 C 0 0 0 0 0 0 1.6858 -5.6570 0.1640 N 0 0 0 0 0 0 0.8287 -4.7355 -0.2824 C 0 0 0 0 0 0 -0.2637 -5.0143 -0.7705 O 0 0 0 0 0 0 1.2462 -3.3070 -0.0821 C 0 0 0 0 0 0 2.6095 -2.9275 -0.1263 C 0 0 0 0 0 0 2.9771 -1.5789 0.0523 C 0 0 0 0 0 0 1.9836 -0.6047 0.2603 C 0 0 0 0 0 0 0.6257 -0.9643 0.2778 C 0 0 0 0 0 0 0.2592 -2.3153 0.1125 C 0 0 0 0 0 0 -0.3800 0.0045 0.4882 N 0 0 0 0 0 0 -0.3022 1.3423 0.3881 C 0 0 0 0 0 0 -1.3103 1.9896 0.6536 O 0 0 0 0 0 0 0.9770 1.9386 -0.0362 C 0 0 0 0 0 0 1.0992 3.1359 -0.6534 C 0 0 0 0 0 0 0.0699 4.0192 -1.2354 C 0 0 0 0 0 0 0.2138 5.4149 -1.0836 C 0 0 0 0 0 0 -0.7443 6.2983 -1.6188 C 0 0 0 0 0 0 -1.8576 5.7909 -2.3152 C 0 0 0 0 0 0 -2.0098 4.4013 -2.4758 C 0 0 0 0 0 0 -1.0502 3.5213 -1.9402 C 0 0 0 0 0 0 -3.3682 3.7770 -3.3366 Cl 0 0 0 0 0 0 2.4317 1.0706 0.5093 S 0 0 0 0 0 0 4.9604 -8.9545 0.9832 H 0 0 0 0 0 0 5.4808 -7.6971 -0.1533 H 0 0 0 0 0 0 5.6671 -7.4549 1.5836 H 0 0 0 0 0 0 2.7236 -8.8658 0.0196 H 0 0 0 0 0 0 3.2227 -7.5867 -1.0833 H 0 0 0 0 0 0 1.0186 -7.4195 1.0380 H 0 0 0 0 0 0 0.8045 -7.3739 -0.7041 H 0 0 0 0 0 0 2.5443 -5.3558 0.6004 H 0 0 0 0 0 0 3.3824 -3.6620 -0.3023 H 0 0 0 0 0 0 4.0181 -1.2910 0.0288 H 0 0 0 0 0 0 -0.7831 -2.6036 0.1269 H 0 0 0 0 0 0 -1.2997 -0.3338 0.7197 H 0 0 0 0 0 0 2.1090 3.4735 -0.8338 H 0 0 0 0 0 0 1.0611 5.8145 -0.5447 H 0 0 0 0 0 0 -0.6269 7.3645 -1.4920 H 0 0 0 0 0 0 -2.5957 6.4640 -2.7259 H 0 0 0 0 0 0 -1.1829 2.4591 -2.0779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC03868390 > 3.19378 > 0.000151209 > 1 > ZINC03868390-4725 $$$$ ZINC03868404 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.2509 0.1249 -3.2507 C 0 0 0 0 0 0 6.1863 1.0613 -3.2410 O 0 0 0 0 0 0 6.5433 2.2855 -2.6142 C 0 0 0 0 0 0 5.3397 3.2292 -2.6816 C 0 0 0 0 0 0 4.1608 2.5308 -2.1947 N 0 0 0 0 0 0 3.1409 3.0954 -1.5437 C 0 0 0 0 0 0 3.0756 4.3002 -1.3117 O 0 0 0 0 0 0 2.0173 2.1724 -1.1689 C 0 0 0 0 0 0 2.2599 0.8173 -0.8379 C 0 0 0 0 0 0 1.1912 -0.0274 -0.4769 C 0 0 0 0 0 0 -0.1190 0.4828 -0.4311 C 0 0 0 0 0 0 -0.3689 1.8323 -0.7299 C 0 0 0 0 0 0 0.6983 2.6737 -1.1039 C 0 0 0 0 0 0 -1.6799 2.3551 -0.6887 N 0 0 0 0 0 0 -2.7776 1.8481 -0.1023 C 0 0 0 0 0 0 -3.8218 2.4828 -0.2157 O 0 0 0 0 0 0 -2.6539 0.5809 0.6404 C 0 0 0 0 0 0 -3.4739 0.1969 1.6453 C 0 0 0 0 0 0 -4.5078 0.9564 2.3805 C 0 0 0 0 0 0 -4.2984 2.3002 2.7690 C 0 0 0 0 0 0 -5.2901 3.0117 3.4713 C 0 0 0 0 0 0 -6.5062 2.3851 3.7983 C 0 0 0 0 0 0 -6.7249 1.0469 3.4217 C 0 0 0 0 0 0 -5.7344 0.3335 2.7181 C 0 0 0 0 0 0 -6.0532 -1.3089 2.2798 Cl 0 0 0 0 0 0 -1.4572 -0.5653 -0.0091 S 0 0 0 0 0 0 6.9269 -0.7942 -3.7393 H 0 0 0 0 0 0 8.1117 0.5103 -3.7990 H 0 0 0 0 0 0 7.5659 -0.1269 -2.2371 H 0 0 0 0 0 0 7.4030 2.7387 -3.1107 H 0 0 0 0 0 0 6.8208 2.1049 -1.5741 H 0 0 0 0 0 0 5.1595 3.5397 -3.7113 H 0 0 0 0 0 0 5.5393 4.1335 -2.1032 H 0 0 0 0 0 0 4.1252 1.5428 -2.3968 H 0 0 0 0 0 0 3.2630 0.4157 -0.8521 H 0 0 0 0 0 0 1.3748 -1.0640 -0.2344 H 0 0 0 0 0 0 0.5169 3.7137 -1.3388 H 0 0 0 0 0 0 -1.8292 3.2490 -1.1271 H 0 0 0 0 0 0 -3.3037 -0.7932 2.0416 H 0 0 0 0 0 0 -3.3700 2.7962 2.5291 H 0 0 0 0 0 0 -5.1165 4.0397 3.7552 H 0 0 0 0 0 0 -7.2702 2.9290 4.3344 H 0 0 0 0 0 0 -7.6574 0.5622 3.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC03868404 > 6.07466 > 0.000171515 > 1 > ZINC03868404-4726 $$$$ ZINC03868424 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.1831 -3.5730 9.6103 C 0 0 0 0 0 0 8.6093 -4.0831 8.3046 C 0 0 0 0 0 0 7.9821 -3.1924 7.4114 C 0 0 0 0 0 0 7.4443 -3.6637 6.1984 C 0 0 0 0 0 0 7.5199 -5.0386 5.8680 C 0 0 0 0 0 0 8.1588 -5.9226 6.7642 C 0 0 0 0 0 0 8.6961 -5.4504 7.9770 C 0 0 0 0 0 0 7.0213 -5.5897 4.6551 N 0 0 0 0 0 0 6.1199 -5.0833 3.7946 C 0 0 0 0 0 0 5.5162 -4.0279 3.9737 O 0 0 0 0 0 0 5.9163 -5.9926 2.6729 C 0 0 0 0 0 0 5.4421 -5.6125 1.4652 C 0 0 0 0 0 0 5.2129 -6.5072 0.4236 N 0 0 0 0 0 0 4.7252 -6.0395 -0.7300 C 0 0 0 0 0 0 4.4433 -6.7602 -1.6823 O 0 0 0 0 0 0 4.5392 -4.5260 -0.7529 C 0 0 2 0 0 0 5.2449 -4.1212 -1.4804 H 0 0 0 0 0 0 5.0267 -3.9921 0.8989 S 0 0 0 0 0 0 3.0931 -4.1178 -1.0921 C 0 0 0 0 0 0 3.0309 -2.6961 -1.6385 C 0 0 0 0 0 0 3.4858 -2.4654 -2.7558 O 0 0 0 0 0 0 2.4838 -1.7735 -0.8277 N 0 0 0 0 0 0 2.2915 -0.3843 -1.0560 C 0 0 0 0 0 0 2.2096 0.1929 -2.3445 C 0 0 0 0 0 0 1.9944 1.5767 -2.4891 C 0 0 0 0 0 0 1.8504 2.4096 -1.3631 C 0 0 0 0 0 0 1.9212 1.8284 -0.0736 C 0 0 0 0 0 0 2.1353 0.4442 0.0742 C 0 0 0 0 0 0 1.6437 3.7506 -1.6007 O 0 0 0 0 0 0 1.5193 4.6178 -0.4833 C 0 0 0 0 0 0 8.4211 -3.5951 10.3897 H 0 0 0 0 0 0 10.0244 -4.1864 9.9339 H 0 0 0 0 0 0 9.5370 -2.5469 9.5050 H 0 0 0 0 0 0 7.9108 -2.1407 7.6488 H 0 0 0 0 0 0 6.9849 -2.9473 5.5340 H 0 0 0 0 0 0 8.2380 -6.9751 6.5353 H 0 0 0 0 0 0 9.1746 -6.1427 8.6545 H 0 0 0 0 0 0 7.3815 -6.4984 4.4195 H 0 0 0 0 0 0 6.1203 -7.0418 2.8271 H 0 0 0 0 0 0 5.3733 -7.4952 0.5400 H 0 0 0 0 0 0 2.4410 -4.2384 -0.2267 H 0 0 0 0 0 0 2.6892 -4.7687 -1.8694 H 0 0 0 0 0 0 2.2476 -2.0972 0.0966 H 0 0 0 0 0 0 2.3025 -0.4067 -3.2377 H 0 0 0 0 0 0 1.9378 2.0055 -3.4788 H 0 0 0 0 0 0 1.8146 2.4230 0.8202 H 0 0 0 0 0 0 2.1874 0.0280 1.0697 H 0 0 0 0 0 0 2.4197 4.6065 0.1323 H 0 0 0 0 0 0 1.3740 5.6390 -0.8354 H 0 0 0 0 0 0 0.6568 4.3552 0.1307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03868424 > 16_R_18_14_19_17 > -1.00452 > 0.000105574 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC03868424-4727 $$$$ ZINC03868425 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -17.8037 -4.3969 5.2520 C 0 0 0 0 0 0 -16.4909 -3.6470 5.1600 C 0 0 0 0 0 0 -16.0828 -2.7993 6.2085 C 0 0 0 0 0 0 -14.8629 -2.1017 6.1200 C 0 0 0 0 0 0 -14.0322 -2.2466 4.9880 C 0 0 0 0 0 0 -14.4543 -3.0890 3.9310 C 0 0 0 0 0 0 -15.6745 -3.7861 4.0203 C 0 0 0 0 0 0 -12.8258 -1.4935 4.9663 N 0 0 0 0 0 0 -11.7226 -1.6714 4.2184 C 0 0 0 0 0 0 -11.5756 -2.5821 3.4025 O 0 0 0 0 0 0 -10.7193 -0.6562 4.5174 C 0 0 0 0 0 0 -9.5116 -0.5963 3.9144 C 0 0 0 0 0 0 -9.0224 -1.4596 2.9386 N 0 0 0 0 0 0 -7.7932 -1.2497 2.4619 C 0 0 0 0 0 0 -7.2266 -1.9964 1.6650 O 0 0 0 0 0 0 -7.1155 0.0014 3.0242 C 0 0 1 0 0 0 -7.0411 0.7504 2.2339 H 0 0 0 0 0 0 -8.2817 0.6088 4.2629 S 0 0 0 0 0 0 -5.7334 -0.3240 3.6284 C 0 0 0 0 0 0 -4.6074 -0.1426 2.6114 C 0 0 0 0 0 0 -3.8732 0.8376 2.7047 O 0 0 0 0 0 0 -4.5039 -1.0899 1.6634 N 0 0 0 0 0 0 -3.5689 -1.2023 0.6011 C 0 0 0 0 0 0 -2.2997 -0.5790 0.6027 C 0 0 0 0 0 0 -1.4218 -0.7583 -0.4833 C 0 0 0 0 0 0 -1.7825 -1.5613 -1.5824 C 0 0 0 0 0 0 -3.0498 -2.1937 -1.5765 C 0 0 0 0 0 0 -3.9299 -2.0165 -0.4914 C 0 0 0 0 0 0 -0.8604 -1.6790 -2.5990 O 0 0 0 0 0 0 -1.2024 -2.4735 -3.7249 C 0 0 0 0 0 0 -18.6076 -3.8030 4.8167 H 0 0 0 0 0 0 -17.7481 -5.3451 4.7163 H 0 0 0 0 0 0 -18.0583 -4.6129 6.2900 H 0 0 0 0 0 0 -16.7037 -2.6802 7.0847 H 0 0 0 0 0 0 -14.5713 -1.4587 6.9374 H 0 0 0 0 0 0 -13.8642 -3.2121 3.0355 H 0 0 0 0 0 0 -15.9799 -4.4262 3.2052 H 0 0 0 0 0 0 -12.7751 -0.7482 5.6402 H 0 0 0 0 0 0 -10.9369 0.0975 5.2604 H 0 0 0 0 0 0 -9.5916 -2.2458 2.6440 H 0 0 0 0 0 0 -5.6980 -1.3336 4.0405 H 0 0 0 0 0 0 -5.5321 0.3465 4.4644 H 0 0 0 0 0 0 -5.2696 -1.7560 1.6407 H 0 0 0 0 0 0 -1.9751 0.0362 1.4285 H 0 0 0 0 0 0 -0.4565 -0.2742 -0.4724 H 0 0 0 0 0 0 -3.3723 -2.8214 -2.3924 H 0 0 0 0 0 0 -4.8920 -2.5088 -0.5091 H 0 0 0 0 0 0 -0.3781 -2.4604 -4.4378 H 0 0 0 0 0 0 -1.3764 -3.5123 -3.4415 H 0 0 0 0 0 0 -2.0848 -2.0840 -4.2344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03868425 > 16_S_18_14_19_17 > -10.3326 > 8.71795e-05 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03868425-4728 $$$$ ZINC03868426 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.1706 7.7592 0.5035 C 0 0 0 0 0 0 -4.2318 6.5828 0.3327 C 0 0 0 0 0 0 -4.7307 5.2663 0.3834 C 0 0 0 0 0 0 -3.8603 4.1702 0.2288 C 0 0 0 0 0 0 -2.4740 4.3793 0.0301 C 0 0 0 0 0 0 -1.9840 5.7018 -0.0293 C 0 0 0 0 0 0 -2.8551 6.7972 0.1257 C 0 0 0 0 0 0 -1.5337 3.3282 -0.1558 N 0 0 0 0 0 0 -1.6386 2.0240 0.1567 C 0 0 0 0 0 0 -2.6035 1.5319 0.7371 O 0 0 0 0 0 0 -0.4272 1.3072 -0.2246 C 0 0 0 0 0 0 -0.3740 -0.0248 -0.4503 C 0 0 0 0 0 0 0.8042 -0.6948 -0.7680 N 0 0 0 0 0 0 0.7608 -2.0179 -0.9546 C 0 0 0 0 0 0 1.7560 -2.6979 -1.1850 O 0 0 0 0 0 0 -0.6396 -2.6113 -0.8436 C 0 0 2 0 0 0 -0.9173 -2.9816 -1.8320 H 0 0 0 0 0 0 -1.6877 -1.2049 -0.4265 S 0 0 0 0 0 0 -0.7205 -3.7291 0.2132 C 0 0 0 0 0 0 -1.9115 -4.6464 -0.0388 C 0 0 0 0 0 0 -1.8882 -5.4046 -1.0047 O 0 0 0 0 0 0 -2.9340 -4.5428 0.8283 N 0 0 0 0 0 0 -4.1632 -5.2549 0.8472 C 0 0 0 0 0 0 -5.2445 -4.6645 1.5368 C 0 0 0 0 0 0 -6.4873 -5.3232 1.6130 C 0 0 0 0 0 0 -6.6568 -6.5818 1.0083 C 0 0 0 0 0 0 -5.5821 -7.1839 0.3298 C 0 0 0 0 0 0 -4.3380 -6.5280 0.2513 C 0 0 0 0 0 0 -7.8509 -7.2138 1.0840 F 0 0 0 0 0 0 -5.2636 8.0156 1.5590 H 0 0 0 0 0 0 -4.8021 8.6345 -0.0322 H 0 0 0 0 0 0 -6.1632 7.5236 0.1185 H 0 0 0 0 0 0 -5.7848 5.0873 0.5391 H 0 0 0 0 0 0 -4.2836 3.1774 0.2590 H 0 0 0 0 0 0 -0.9327 5.8920 -0.1872 H 0 0 0 0 0 0 -2.4612 7.8025 0.0853 H 0 0 0 0 0 0 -0.6568 3.6072 -0.5611 H 0 0 0 0 0 0 0.4932 1.8677 -0.2937 H 0 0 0 0 0 0 1.6837 -0.2060 -0.8216 H 0 0 0 0 0 0 0.1720 -4.3556 0.1687 H 0 0 0 0 0 0 -0.7481 -3.3117 1.2201 H 0 0 0 0 0 0 -2.8484 -3.8045 1.5088 H 0 0 0 0 0 0 -5.1360 -3.6973 2.0056 H 0 0 0 0 0 0 -7.3149 -4.8661 2.1345 H 0 0 0 0 0 0 -5.7134 -8.1524 -0.1291 H 0 0 0 0 0 0 -3.5300 -7.0234 -0.2664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03868426 > 16_R_18_14_19_17 > -4.25836 > 0.000117835 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC03868426-4729 $$$$ ZINC03868427 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8589 3.5765 1.1033 C 0 0 0 0 0 0 0.3734 2.7026 0.9934 C 0 0 0 0 0 0 0.5430 1.6030 1.8574 C 0 0 0 0 0 0 1.6913 0.7944 1.7562 C 0 0 0 0 0 0 2.6886 1.0786 0.7985 C 0 0 0 0 0 0 2.5080 2.1794 -0.0738 C 0 0 0 0 0 0 1.3592 2.9872 0.0282 C 0 0 0 0 0 0 3.8086 0.2033 0.7468 N 0 0 0 0 0 0 5.0219 0.4018 0.2025 C 0 0 0 0 0 0 5.3722 1.4432 -0.3538 O 0 0 0 0 0 0 5.8694 -0.7728 0.3723 C 0 0 0 0 0 0 7.1545 -0.8347 -0.0406 C 0 0 0 0 0 0 7.8759 0.1712 -0.6769 N 0 0 0 0 0 0 9.1414 -0.0754 -1.0230 C 0 0 0 0 0 0 9.8444 0.7033 -1.6658 O 0 0 0 0 0 0 9.6496 -1.4483 -0.5785 C 0 0 1 0 0 0 10.3865 -1.3143 0.2152 H 0 0 0 0 0 0 8.1929 -2.2405 0.1384 S 0 0 0 0 0 0 10.2311 -2.2495 -1.7622 C 0 0 0 0 0 0 11.7372 -2.0384 -1.9119 C 0 0 0 0 0 0 12.5022 -2.9352 -1.5668 O 0 0 0 0 0 0 12.1256 -0.8556 -2.4190 N 0 0 0 0 0 0 13.4359 -0.3763 -2.6794 C 0 0 0 0 0 0 13.6030 1.0220 -2.7736 C 0 0 0 0 0 0 14.8705 1.5718 -3.0478 C 0 0 0 0 0 0 15.9790 0.7271 -3.2382 C 0 0 0 0 0 0 15.8197 -0.6682 -3.1584 C 0 0 0 0 0 0 14.5535 -1.2216 -2.8843 C 0 0 0 0 0 0 17.1960 1.2565 -3.5025 F 0 0 0 0 0 0 -1.1310 3.9894 0.1314 H 0 0 0 0 0 0 -1.7105 3.0065 1.4758 H 0 0 0 0 0 0 -0.6729 4.4041 1.7881 H 0 0 0 0 0 0 -0.2062 1.3754 2.6020 H 0 0 0 0 0 0 1.7985 -0.0429 2.4300 H 0 0 0 0 0 0 3.2328 2.4223 -0.8360 H 0 0 0 0 0 0 1.2404 3.8263 -0.6421 H 0 0 0 0 0 0 3.6895 -0.6717 1.2290 H 0 0 0 0 0 0 5.4613 -1.6531 0.8475 H 0 0 0 0 0 0 7.4135 1.0467 -0.8974 H 0 0 0 0 0 0 10.0631 -3.3149 -1.6008 H 0 0 0 0 0 0 9.7303 -2.0075 -2.7008 H 0 0 0 0 0 0 11.3822 -0.1712 -2.5204 H 0 0 0 0 0 0 12.7613 1.6846 -2.6293 H 0 0 0 0 0 0 14.9967 2.6421 -3.1132 H 0 0 0 0 0 0 16.6714 -1.3141 -3.3104 H 0 0 0 0 0 0 14.4616 -2.2966 -2.8417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03868427 > 16_S_18_14_19_17 > -13.6485 > 0.000120345 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03868427-4730 $$$$ ZINC03868428 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.9606 -2.1753 -9.8217 C 0 0 0 0 0 0 8.0349 -1.3647 -8.5444 C 0 0 0 0 0 0 6.8905 -0.7014 -8.0596 C 0 0 0 0 0 0 6.9562 0.0536 -6.8729 C 0 0 0 0 0 0 8.1707 0.1486 -6.1511 C 0 0 0 0 0 0 9.3162 -0.5074 -6.6514 C 0 0 0 0 0 0 9.2495 -1.2622 -7.8382 C 0 0 0 0 0 0 8.3250 0.9078 -4.9581 N 0 0 0 0 0 0 7.3902 1.3291 -4.0872 C 0 0 0 0 0 0 6.1875 1.1121 -4.2119 O 0 0 0 0 0 0 8.0064 2.0949 -3.0098 C 0 0 0 0 0 0 7.4480 2.2840 -1.7929 C 0 0 0 0 0 0 8.0438 3.0544 -0.7982 N 0 0 0 0 0 0 7.4156 3.1882 0.3741 C 0 0 0 0 0 0 7.8408 3.8877 1.2887 O 0 0 0 0 0 0 6.1142 2.3990 0.4705 C 0 0 2 0 0 0 6.2738 1.6108 1.2079 H 0 0 0 0 0 0 5.9307 1.6420 -1.1554 S 0 0 0 0 0 0 4.9113 3.2902 0.8435 C 0 0 0 0 0 0 3.8122 2.5024 1.5504 C 0 0 0 0 0 0 4.0862 1.8748 2.5700 O 0 0 0 0 0 0 2.5905 2.5653 0.9967 N 0 0 0 0 0 0 1.3695 1.9595 1.3976 C 0 0 0 0 0 0 1.2316 1.0369 2.4641 C 0 0 0 0 0 0 -0.0319 0.4927 2.7697 C 0 0 0 0 0 0 -1.1634 0.8602 2.0164 C 0 0 0 0 0 0 -1.0300 1.7736 0.9533 C 0 0 0 0 0 0 0.2312 2.3180 0.6471 C 0 0 0 0 0 0 0.3561 3.1968 -0.3774 F 0 0 0 0 0 0 8.1718 -1.5410 -10.6828 H 0 0 0 0 0 0 8.6837 -2.9913 -9.8093 H 0 0 0 0 0 0 6.9682 -2.6089 -9.9494 H 0 0 0 0 0 0 5.9543 -0.7651 -8.5952 H 0 0 0 0 0 0 6.0606 0.5570 -6.5408 H 0 0 0 0 0 0 10.2581 -0.4454 -6.1269 H 0 0 0 0 0 0 10.1349 -1.7623 -8.2034 H 0 0 0 0 0 0 9.2760 1.0981 -4.6930 H 0 0 0 0 0 0 8.9539 2.5735 -3.2082 H 0 0 0 0 0 0 8.9140 3.5349 -0.9625 H 0 0 0 0 0 0 4.5264 3.8010 -0.0396 H 0 0 0 0 0 0 5.2200 4.0740 1.5369 H 0 0 0 0 0 0 2.5044 3.1344 0.1673 H 0 0 0 0 0 0 2.0751 0.7261 3.0610 H 0 0 0 0 0 0 -0.1294 -0.2101 3.5849 H 0 0 0 0 0 0 -2.1310 0.4410 2.2522 H 0 0 0 0 0 0 -1.8921 2.0593 0.3694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03868428 > 16_R_18_14_19_17 > -6.02043 > 0.000120087 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC03868428-4731 $$$$ ZINC03868429 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.9318 1.0687 0.6735 C 0 0 0 0 0 0 -8.5913 1.7706 0.6054 C 0 0 0 0 0 0 -7.4664 1.2112 1.2429 C 0 0 0 0 0 0 -6.2177 1.8589 1.1780 C 0 0 0 0 0 0 -6.0777 3.0736 0.4639 C 0 0 0 0 0 0 -7.2120 3.6323 -0.1637 C 0 0 0 0 0 0 -8.4601 2.9838 -0.0983 C 0 0 0 0 0 0 -4.8582 3.7994 0.3680 N 0 0 0 0 0 0 -3.5963 3.3769 0.5611 C 0 0 0 0 0 0 -3.2876 2.2210 0.8524 O 0 0 0 0 0 0 -2.6458 4.4653 0.3651 C 0 0 0 0 0 0 -1.3059 4.3150 0.4524 C 0 0 0 0 0 0 -0.6135 3.1408 0.7333 N 0 0 0 0 0 0 0.7198 3.1863 0.7892 C 0 0 0 0 0 0 1.4270 2.2385 1.1224 O 0 0 0 0 0 0 1.3077 4.5526 0.4375 C 0 0 1 0 0 0 1.8131 4.4828 -0.5272 H 0 0 0 0 0 0 -0.1413 5.6125 0.2353 S 0 0 0 0 0 0 2.2572 5.0571 1.5427 C 0 0 0 0 0 0 3.7085 4.6831 1.2499 C 0 0 0 0 0 0 4.4155 5.4882 0.6501 O 0 0 0 0 0 0 4.1140 3.4785 1.6833 N 0 0 0 0 0 0 5.3907 2.8590 1.6128 C 0 0 0 0 0 0 6.5209 3.4031 0.9533 C 0 0 0 0 0 0 7.7408 2.6979 0.9398 C 0 0 0 0 0 0 7.8444 1.4483 1.5803 C 0 0 0 0 0 0 6.7243 0.9037 2.2363 C 0 0 0 0 0 0 5.5052 1.6068 2.2512 C 0 0 0 0 0 0 4.4335 1.0795 2.8910 F 0 0 0 0 0 0 -10.0361 0.5192 1.6096 H 0 0 0 0 0 0 -10.7517 1.7848 0.6117 H 0 0 0 0 0 0 -10.0286 0.3627 -0.1517 H 0 0 0 0 0 0 -7.5535 0.2823 1.7878 H 0 0 0 0 0 0 -5.3838 1.4052 1.6920 H 0 0 0 0 0 0 -7.1367 4.5613 -0.7093 H 0 0 0 0 0 0 -9.3158 3.4218 -0.5917 H 0 0 0 0 0 0 -4.9518 4.7545 0.0660 H 0 0 0 0 0 0 -3.0168 5.4553 0.1424 H 0 0 0 0 0 0 -1.1339 2.2933 0.9316 H 0 0 0 0 0 0 2.2069 6.1448 1.6013 H 0 0 0 0 0 0 1.9652 4.6919 2.5286 H 0 0 0 0 0 0 3.3995 2.8917 2.0991 H 0 0 0 0 0 0 6.4813 4.3552 0.4474 H 0 0 0 0 0 0 8.5979 3.1194 0.4340 H 0 0 0 0 0 0 8.7804 0.9087 1.5683 H 0 0 0 0 0 0 6.7943 -0.0536 2.7308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03868429 > 16_S_18_14_19_17 > -13.7782 > 7.27898e-05 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03868429-4732 $$$$ ZINC03868430 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.9148 1.0912 0.5976 C 0 0 0 0 0 0 -8.5734 1.7935 0.5536 C 0 0 0 0 0 0 -7.4521 1.2176 1.1826 C 0 0 0 0 0 0 -6.2027 1.8657 1.1400 C 0 0 0 0 0 0 -6.0583 3.0977 0.4570 C 0 0 0 0 0 0 -7.1891 3.6727 -0.1621 C 0 0 0 0 0 0 -8.4380 3.0237 -0.1191 C 0 0 0 0 0 0 -4.8379 3.8247 0.3852 N 0 0 0 0 0 0 -3.5773 3.3965 0.5740 C 0 0 0 0 0 0 -3.2708 2.2334 0.8377 O 0 0 0 0 0 0 -2.6250 4.4886 0.4097 C 0 0 0 0 0 0 -1.2857 4.3355 0.5031 C 0 0 0 0 0 0 -0.5961 3.1547 0.7621 N 0 0 0 0 0 0 0.7367 3.1980 0.8288 C 0 0 0 0 0 0 1.4415 2.2418 1.1427 O 0 0 0 0 0 0 1.3282 4.5723 0.5149 C 0 0 1 0 0 0 1.8430 4.5251 -0.4462 H 0 0 0 0 0 0 -0.1190 5.6367 0.3236 S 0 0 0 0 0 0 2.2671 5.0515 1.6405 C 0 0 0 0 0 0 3.7230 4.6887 1.3552 C 0 0 0 0 0 0 4.4589 5.5403 0.8645 O 0 0 0 0 0 0 4.1010 3.4414 1.6799 N 0 0 0 0 0 0 5.3744 2.8127 1.5909 C 0 0 0 0 0 0 6.4835 3.3604 0.8988 C 0 0 0 0 0 0 7.7072 2.6645 0.8489 C 0 0 0 0 0 0 7.8375 1.4156 1.4836 C 0 0 0 0 0 0 6.7396 0.8620 2.1680 C 0 0 0 0 0 0 5.5144 1.5541 2.2212 C 0 0 0 0 0 0 4.1889 0.8453 3.0764 Cl 0 0 0 0 0 0 -10.0241 0.5188 1.5192 H 0 0 0 0 0 0 -10.7339 1.8093 0.5496 H 0 0 0 0 0 0 -10.0080 0.4060 -0.2453 H 0 0 0 0 0 0 -7.5426 0.2755 1.7038 H 0 0 0 0 0 0 -5.3716 1.3987 1.6466 H 0 0 0 0 0 0 -7.1106 4.6149 -0.6841 H 0 0 0 0 0 0 -9.2909 3.4745 -0.6056 H 0 0 0 0 0 0 -4.9295 4.7872 0.1069 H 0 0 0 0 0 0 -2.9940 5.4836 0.2071 H 0 0 0 0 0 0 -1.1186 2.3031 0.9364 H 0 0 0 0 0 0 2.2117 6.1371 1.7270 H 0 0 0 0 0 0 1.9683 4.6599 2.6142 H 0 0 0 0 0 0 3.3670 2.8384 2.0359 H 0 0 0 0 0 0 6.4234 4.3100 0.3901 H 0 0 0 0 0 0 8.5461 3.0924 0.3188 H 0 0 0 0 0 0 8.7765 0.8823 1.4442 H 0 0 0 0 0 0 6.8341 -0.0971 2.6555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03868430 > 16_S_18_14_19_17 > -12.7409 > 8.86916e-05 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03868430-4733 $$$$ ZINC03868522 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3835 1.8343 -2.1416 C 0 0 0 0 0 0 0.5562 2.8742 -1.9122 O 0 0 0 0 0 0 1.5919 2.6326 -1.0361 C 0 0 0 0 0 0 1.7750 1.4171 -0.3355 C 0 0 0 0 0 0 2.8632 1.2582 0.5417 C 0 0 0 0 0 0 3.7905 2.3098 0.7284 C 0 0 0 0 0 0 3.6142 3.5313 0.0433 C 0 0 0 0 0 0 2.5137 3.6785 -0.8365 C 0 0 0 0 0 0 4.5429 4.5239 0.2876 O 0 0 0 0 0 0 4.4739 5.7135 -0.4840 C 0 0 0 0 0 0 4.9142 2.2417 1.5938 N 0 0 0 0 0 0 5.4527 1.1935 2.2370 C 0 0 0 0 0 0 5.0557 0.0346 2.1489 O 0 0 0 0 0 0 6.6561 1.4901 3.1287 C 0 0 0 0 0 0 7.9793 1.3948 2.3411 C 0 0 1 0 0 0 7.8928 0.7135 1.4928 H 0 0 0 0 0 0 8.4247 2.7604 1.8281 C 0 0 0 0 0 0 7.6670 3.5001 1.2056 O 0 0 0 0 0 0 9.6797 3.0861 2.1350 N 0 0 0 0 0 0 10.4153 2.2322 2.9429 C 0 0 0 0 0 0 11.6364 2.4673 3.3045 N 0 0 0 0 0 0 12.2549 3.6356 2.8534 C 0 0 0 0 0 0 12.9504 3.6453 1.6249 C 0 0 0 0 0 0 13.5666 4.8266 1.1684 C 0 0 0 0 0 0 13.4984 6.0015 1.9417 C 0 0 0 0 0 0 12.8193 5.9925 3.1753 C 0 0 0 0 0 0 12.2029 4.8115 3.6322 C 0 0 0 0 0 0 9.3538 0.8307 3.3627 S 0 0 0 0 0 0 -1.1303 2.1759 -2.8582 H 0 0 0 0 0 0 0.0957 0.9491 -2.5621 H 0 0 0 0 0 0 -0.9077 1.5612 -1.2247 H 0 0 0 0 0 0 1.0944 0.5878 -0.4495 H 0 0 0 0 0 0 2.9607 0.3182 1.0620 H 0 0 0 0 0 0 2.3467 4.5969 -1.3767 H 0 0 0 0 0 0 3.5532 6.2637 -0.2862 H 0 0 0 0 0 0 5.3088 6.3619 -0.2184 H 0 0 0 0 0 0 4.5480 5.5022 -1.5518 H 0 0 0 0 0 0 5.4249 3.1153 1.6505 H 0 0 0 0 0 0 6.5362 2.4609 3.6124 H 0 0 0 0 0 0 6.6516 0.7540 3.9333 H 0 0 0 0 0 0 10.0752 3.9606 1.8270 H 0 0 0 0 0 0 13.0143 2.7456 1.0295 H 0 0 0 0 0 0 14.0967 4.8291 0.2270 H 0 0 0 0 0 0 13.9749 6.9067 1.5931 H 0 0 0 0 0 0 12.7758 6.8902 3.7748 H 0 0 0 0 0 0 11.6906 4.8103 4.5838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868522 > 15_S_28_17_14_16 > -27.0357 > 0.000115981 > 1 > 15_S_28_17_14_16 > 15_S_28_17_14_16 > ZINC03868522-4734 $$$$ ZINC03868523 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.0615 -2.9396 1.9800 C 0 0 0 0 0 0 10.3319 -2.0709 2.8346 O 0 0 0 0 0 0 9.1412 -1.5538 2.3727 C 0 0 0 0 0 0 8.5956 -1.8281 1.0967 C 0 0 0 0 0 0 7.3713 -1.2551 0.7079 C 0 0 0 0 0 0 6.6705 -0.3990 1.5893 C 0 0 0 0 0 0 7.2047 -0.1143 2.8649 C 0 0 0 0 0 0 8.4389 -0.6984 3.2433 C 0 0 0 0 0 0 6.4719 0.7328 3.6750 O 0 0 0 0 0 0 6.9796 1.0279 4.9686 C 0 0 0 0 0 0 5.4318 0.2276 1.2887 N 0 0 0 0 0 0 4.6372 0.1239 0.2109 C 0 0 0 0 0 0 4.8785 -0.5715 -0.7724 O 0 0 0 0 0 0 3.3534 0.9510 0.2482 C 0 0 0 0 0 0 2.1241 0.1714 -0.2702 C 0 0 2 0 0 0 2.3837 -0.4704 -1.1132 H 0 0 0 0 0 0 1.0169 1.0965 -0.7580 C 0 0 0 0 0 0 1.2145 1.9830 -1.5838 O 0 0 0 0 0 0 -0.1740 0.8637 -0.2060 N 0 0 0 0 0 0 -0.2869 -0.1224 0.7636 C 0 0 0 0 0 0 -1.3993 -0.4139 1.3593 N 0 0 0 0 0 0 -2.5532 0.2889 1.0045 C 0 0 0 0 0 0 -2.9318 1.4401 1.7277 C 0 0 0 0 0 0 -4.0908 2.1546 1.3674 C 0 0 0 0 0 0 -4.8820 1.7166 0.2879 C 0 0 0 0 0 0 -4.5169 0.5595 -0.4268 C 0 0 0 0 0 0 -3.3581 -0.1554 -0.0669 C 0 0 0 0 0 0 1.3532 -0.8441 1.0047 S 0 0 0 0 0 0 10.4863 -3.8333 1.7345 H 0 0 0 0 0 0 11.3588 -2.4360 1.0591 H 0 0 0 0 0 0 11.9709 -3.2625 2.4867 H 0 0 0 0 0 0 9.0953 -2.4754 0.3926 H 0 0 0 0 0 0 6.9959 -1.4906 -0.2756 H 0 0 0 0 0 0 8.8794 -0.5063 4.2089 H 0 0 0 0 0 0 7.9469 1.5292 4.9128 H 0 0 0 0 0 0 6.2908 1.6992 5.4815 H 0 0 0 0 0 0 7.0734 0.1265 5.5758 H 0 0 0 0 0 0 5.1094 0.8290 2.0323 H 0 0 0 0 0 0 3.5374 1.8257 -0.3776 H 0 0 0 0 0 0 3.1632 1.3292 1.2530 H 0 0 0 0 0 0 -0.9774 1.4110 -0.4720 H 0 0 0 0 0 0 -2.3338 1.7783 2.5619 H 0 0 0 0 0 0 -4.3754 3.0362 1.9231 H 0 0 0 0 0 0 -5.7731 2.2629 0.0137 H 0 0 0 0 0 0 -5.1285 0.2164 -1.2487 H 0 0 0 0 0 0 -3.0889 -1.0468 -0.6155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868523 > 15_R_28_17_14_16 > -24.5025 > 0.00015298 > 1 > 15_R_28_17_14_16 > 15_R_28_17_14_16 > ZINC03868523-4735 $$$$ ZINC03868554 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.7042 10.0906 -12.3499 C 0 0 0 0 0 0 -7.2637 9.8884 -10.8958 C 0 0 0 0 0 0 -7.3547 8.4212 -10.4531 C 0 0 0 0 0 0 -6.9144 8.2192 -8.9971 C 0 0 0 0 0 0 -7.0076 6.7437 -8.5565 C 0 0 0 0 0 0 -6.5851 6.5514 -7.1421 N 0 0 0 0 0 0 -5.2524 6.3007 -6.9459 C 0 0 0 0 0 0 -4.4177 6.2487 -7.8542 O 0 0 0 0 0 0 -4.7943 6.0763 -5.5340 C 0 0 0 0 0 0 -3.4467 5.8012 -5.2171 C 0 0 0 0 0 0 -3.0657 5.6003 -3.8743 C 0 0 0 0 0 0 -4.0309 5.6618 -2.8397 C 0 0 0 0 0 0 -5.3739 5.9535 -3.1642 C 0 0 0 0 0 0 -5.7435 6.1544 -4.5081 C 0 0 0 0 0 0 -7.0714 6.4432 -4.8620 N 0 0 0 0 0 0 -7.7580 6.5174 -4.1247 H 0 0 0 0 0 0 -7.5253 6.6481 -6.1254 C 0 0 0 0 0 0 -9.1530 6.9910 -6.2667 S 0 0 0 0 0 0 -3.6452 5.4683 -1.4023 C 0 0 0 0 0 0 -4.2632 6.0258 -0.4988 O 0 0 0 0 0 0 -2.6460 4.6070 -1.1810 N 0 0 0 0 0 0 -2.1356 4.2747 0.1421 C 0 0 0 0 0 0 -1.2501 3.0385 0.1389 C 0 0 0 0 0 0 -1.6605 1.8415 -0.4802 C 0 0 0 0 0 0 -0.8054 0.7281 -0.4350 C 0 0 0 0 0 0 0.4221 0.8496 0.2378 C 0 0 0 0 0 0 0.8171 1.9851 0.8437 N 0 0 0 0 0 0 -0.0051 3.0501 0.7999 C 0 0 0 0 0 0 -7.0814 9.5149 -13.0352 H 0 0 0 0 0 0 -8.7392 9.7800 -12.4958 H 0 0 0 0 0 0 -7.6298 11.1400 -12.6365 H 0 0 0 0 0 0 -7.8821 10.5072 -10.2439 H 0 0 0 0 0 0 -6.2394 10.2448 -10.7777 H 0 0 0 0 0 0 -6.7373 7.8048 -11.1081 H 0 0 0 0 0 0 -8.3803 8.0688 -10.5734 H 0 0 0 0 0 0 -7.5324 8.8409 -8.3477 H 0 0 0 0 0 0 -5.8893 8.5741 -8.8798 H 0 0 0 0 0 0 -6.4035 6.1346 -9.2322 H 0 0 0 0 0 0 -8.0119 6.3617 -8.7406 H 0 0 0 0 0 0 -2.7048 5.7525 -6.0028 H 0 0 0 0 0 0 -2.0250 5.4129 -3.6505 H 0 0 0 0 0 0 -6.1101 6.0220 -2.3745 H 0 0 0 0 0 0 -2.2125 4.1771 -1.9814 H 0 0 0 0 0 0 -2.9663 4.0982 0.8288 H 0 0 0 0 0 0 -1.5851 5.1324 0.5330 H 0 0 0 0 0 0 -2.6155 1.7754 -0.9812 H 0 0 0 0 0 0 -1.0833 -0.2063 -0.9000 H 0 0 0 0 0 0 1.1027 0.0128 0.2933 H 0 0 0 0 0 0 0.3455 3.9397 1.3025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 M END > ZINC03868554 > -24.3529 > 4.27765e-05 > 1 > ZINC03868554-4736 $$$$ ZINC03868556 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.7808 0.8547 -0.4505 C 0 0 0 0 0 0 1.5940 1.9973 -0.5285 C 0 0 0 0 0 0 1.1277 3.2022 0.0330 C 0 0 0 0 0 0 -0.1286 3.1934 0.6722 C 0 0 0 0 0 0 -0.9108 2.1004 0.7473 N 0 0 0 0 0 0 -0.4624 0.9568 0.1963 C 0 0 0 0 0 0 1.9658 4.4706 -0.0014 C 0 0 0 0 0 0 2.4892 4.7658 -1.3282 N 0 0 0 0 0 0 3.4632 5.6506 -1.5680 C 0 0 0 0 0 0 4.0465 6.2645 -0.6781 O 0 0 0 0 0 0 3.8695 5.7963 -3.0055 C 0 0 0 0 0 0 2.9266 5.6570 -4.0533 C 0 0 0 0 0 0 3.3260 5.8130 -5.3967 C 0 0 0 0 0 0 4.6693 6.1208 -5.7014 C 0 0 0 0 0 0 5.5957 6.2761 -4.6636 C 0 0 0 0 0 0 5.2077 6.1203 -3.3189 C 0 0 0 0 0 0 6.9205 6.5911 -5.0072 N 0 0 0 0 0 0 7.5924 6.7142 -4.2633 H 0 0 0 0 0 0 7.3922 6.7563 -6.2702 C 0 0 0 0 0 0 9.0244 7.0927 -6.3901 S 0 0 0 0 0 0 6.4669 6.6103 -7.2944 N 0 0 0 0 0 0 5.1465 6.3021 -7.1128 C 0 0 0 0 0 0 4.3381 6.1614 -8.0364 O 0 0 0 0 0 0 6.8723 6.8553 -8.7038 C 0 0 0 0 0 0 6.4541 8.2653 -9.1678 C 0 0 2 0 0 0 5.3670 8.3524 -9.1978 H 0 0 0 0 0 0 7.0179 8.6600 -10.5360 C 0 0 0 0 0 0 7.2978 10.1371 -10.3618 C 0 0 0 0 0 0 7.7618 10.1840 -8.9128 C 0 0 0 0 0 0 6.9211 9.2502 -8.2485 O 0 0 0 0 0 0 1.1020 -0.0867 -0.8712 H 0 0 0 0 0 0 2.5597 1.9472 -1.0104 H 0 0 0 0 0 0 -0.5215 4.0890 1.1310 H 0 0 0 0 0 0 -1.1119 0.0975 0.2757 H 0 0 0 0 0 0 1.3757 5.3224 0.3418 H 0 0 0 0 0 0 2.7887 4.3557 0.7073 H 0 0 0 0 0 0 2.0853 4.2893 -2.1176 H 0 0 0 0 0 0 1.8888 5.4439 -3.8398 H 0 0 0 0 0 0 2.6013 5.7060 -6.1925 H 0 0 0 0 0 0 5.9264 6.2483 -2.5205 H 0 0 0 0 0 0 7.9364 6.7097 -8.8795 H 0 0 0 0 0 0 6.4199 6.1141 -9.3656 H 0 0 0 0 0 0 7.9528 8.1352 -10.7378 H 0 0 0 0 0 0 6.3289 8.4480 -11.3540 H 0 0 0 0 0 0 6.3800 10.7144 -10.4806 H 0 0 0 0 0 0 8.0416 10.5208 -11.0603 H 0 0 0 0 0 0 7.6848 11.1788 -8.4733 H 0 0 0 0 0 0 8.7976 9.8511 -8.8284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03868556 > 25_S_30_24_27_26 > -29.9193 > 6.57846e-05 > 1 > 25_S_30_24_27_26 > 25_S_30_24_27_26 > ZINC03868556-4737 $$$$ ZINC03868614 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.5514 3.9297 -9.4079 C 0 0 0 0 0 0 2.2715 5.3061 -9.5481 C 0 0 0 0 0 0 1.6575 6.0221 -8.4975 C 0 0 0 0 0 0 1.3160 5.3707 -7.2946 C 0 0 0 0 0 0 1.6082 3.9803 -7.1758 C 0 0 0 0 0 0 2.2196 3.2567 -8.2147 C 0 0 0 0 0 0 1.1596 3.6583 -5.9084 N 0 0 0 0 0 0 1.1831 2.7706 -5.4363 H 0 0 0 0 0 0 0.6541 4.7773 -5.3702 C 0 0 0 0 0 0 0.7169 5.8573 -6.1454 N 0 0 0 0 0 0 -0.0014 4.7400 -3.7397 S 0 0 0 0 0 0 -1.0869 6.2066 -3.7701 C 0 0 1 0 0 0 -0.5296 7.0392 -4.2025 H 0 0 0 0 0 0 -2.3430 5.9521 -4.6282 C 0 0 0 0 0 0 -3.2856 7.1667 -4.6268 C 0 0 0 0 0 0 -3.6790 7.5652 -3.1958 C 0 0 0 0 0 0 -2.4365 7.8182 -2.3288 C 0 0 0 0 0 0 -1.4954 6.6003 -2.3348 C 0 0 2 0 0 0 -2.0222 5.7596 -1.8809 H 0 0 0 0 0 0 -0.3041 6.8988 -1.5370 N 0 0 1 0 0 0 -0.1755 6.2985 0.0635 S 0 0 0 0 0 0 -1.4846 6.4801 0.7072 O 0 0 0 0 0 0 1.0441 6.8852 0.6346 O 0 0 0 0 0 0 0.1116 4.5489 -0.1950 C 0 0 0 0 0 0 1.4221 4.0901 -0.4345 C 0 0 0 0 0 0 1.6478 2.7189 -0.6725 C 0 0 0 0 0 0 0.5654 1.8157 -0.6676 C 0 0 0 0 0 0 -0.7422 2.2776 -0.4143 C 0 0 0 0 0 0 -0.9716 3.6480 -0.1746 C 0 0 0 0 0 0 0.8418 0.1427 -0.9773 Cl 0 0 0 0 0 0 3.0228 3.3919 -10.2202 H 0 0 0 0 0 0 2.5297 5.8160 -10.4665 H 0 0 0 0 0 0 1.4435 7.0744 -8.6020 H 0 0 0 0 0 0 2.4339 2.2041 -8.1068 H 0 0 0 0 0 0 -2.0595 5.7205 -5.6552 H 0 0 0 0 0 0 -2.8748 5.0776 -4.2515 H 0 0 0 0 0 0 -2.7966 8.0080 -5.1206 H 0 0 0 0 0 0 -4.1795 6.9453 -5.2111 H 0 0 0 0 0 0 -4.3054 8.4579 -3.2151 H 0 0 0 0 0 0 -4.2832 6.7759 -2.7460 H 0 0 0 0 0 0 -2.7419 8.0492 -1.3069 H 0 0 0 0 0 0 -1.9079 8.6988 -2.6971 H 0 0 0 0 0 0 0.5703 6.7747 -2.0441 H 0 0 0 0 0 0 2.2422 4.7935 -0.4391 H 0 0 0 0 0 0 2.6489 2.3596 -0.8613 H 0 0 0 0 0 0 -1.5678 1.5809 -0.4070 H 0 0 0 0 0 0 -1.9694 4.0154 0.0172 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03868614 > 12_S_11_18_14_13 > 18_S_20_12_17_19 > -34.9292 > 0.000122805 > 1 > 12_S_11_18_14_13 > 18_S_20_12_17_19 > 20_S_21_18_43 > 12_S_11_18_14_13 > 18_S_20_12_17_19 > 20_S_21_18_43 > ZINC03868614-4738 $$$$ ZINC03868614 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.6356 3.6306 -9.2976 C 0 0 0 0 0 0 2.3948 4.9994 -9.5418 C 0 0 0 0 0 0 1.7435 5.8149 -8.5905 C 0 0 0 0 0 0 1.3531 5.1984 -7.4049 C 0 0 0 0 0 0 1.5950 3.8288 -7.1606 C 0 0 0 0 0 0 2.2362 3.0158 -8.0909 C 0 0 0 0 0 0 1.0824 3.5570 -5.8948 N 0 0 0 0 0 0 1.0925 2.6704 -5.4056 H 0 0 0 0 0 0 0.5431 4.6892 -5.3742 C 0 0 0 0 0 0 -0.2043 4.7935 -3.7874 S 0 0 0 0 0 0 -1.2200 6.3031 -3.7134 C 0 0 1 0 0 0 -0.6282 7.1263 -4.1148 H 0 0 0 0 0 0 -2.4887 6.1373 -4.5729 C 0 0 0 0 0 0 -3.4030 7.3691 -4.4873 C 0 0 0 0 0 0 -3.7776 7.6743 -3.0297 C 0 0 0 0 0 0 -2.5246 7.8632 -2.1631 C 0 0 0 0 0 0 -1.5866 6.6437 -2.2512 C 0 0 2 0 0 0 -2.1031 5.7853 -1.8166 H 0 0 0 0 0 0 -0.3688 6.9126 -1.4788 N 0 0 2 0 0 0 -0.2016 6.2017 0.0739 S 0 0 0 0 0 0 -1.5240 6.2592 0.7108 O 0 0 0 0 0 0 0.9729 6.8350 0.6857 O 0 0 0 0 0 0 0.1858 4.4964 -0.3105 C 0 0 0 0 0 0 1.5162 4.1455 -0.6127 C 0 0 0 0 0 0 1.8214 2.8186 -0.9774 C 0 0 0 0 0 0 0.7966 1.8525 -1.0384 C 0 0 0 0 0 0 -0.5296 2.2027 -0.7120 C 0 0 0 0 0 0 -0.8379 3.5285 -0.3436 C 0 0 0 0 0 0 1.1644 0.2455 -1.5396 Cl 0 0 0 0 0 0 3.1396 3.0413 -10.0554 H 0 0 0 0 0 0 2.7198 5.4304 -10.4821 H 0 0 0 0 0 0 1.5703 6.8628 -8.7980 H 0 0 0 0 0 0 2.4310 1.9647 -7.9213 H 0 0 0 0 0 0 -2.2292 5.9517 -5.6149 H 0 0 0 0 0 0 -3.0444 5.2603 -4.2360 H 0 0 0 0 0 0 -2.9090 8.2358 -4.9290 H 0 0 0 0 0 0 -4.3094 7.2023 -5.0718 H 0 0 0 0 0 0 -4.3995 8.5696 -2.9825 H 0 0 0 0 0 0 -4.3839 6.8622 -2.6246 H 0 0 0 0 0 0 -2.8239 8.0302 -1.1263 H 0 0 0 0 0 0 -2.0033 8.7670 -2.4816 H 0 0 0 0 0 0 -0.1959 7.9105 -1.3683 H 0 0 0 0 0 0 2.2885 4.9001 -0.5683 H 0 0 0 0 0 0 2.8390 2.5415 -1.2118 H 0 0 0 0 0 0 -1.3095 1.4555 -0.7479 H 0 0 0 0 0 0 -1.8514 3.8109 -0.0970 H 0 0 0 0 0 0 0.7038 5.6949 -6.2758 N 0 3 0 0 0 0 0.4066 6.6485 -6.1210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 47 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03868614 > 11_S_10_17_13_12 > 17_S_19_11_16_18 > 4.09839 > 0.000125516 > 1 > 11_S_10_17_13_12 > 17_S_19_11_16_18 > 19_R_20_17_42 > 11_S_10_17_13_12 > 17_S_19_11_16_18 > 19_R_20_17_42 > ZINC03868614-4739 $$$$ ZINC03868626 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.9573 5.3335 -6.9113 C 0 0 0 0 0 0 9.3611 5.3935 -7.0050 C 0 0 0 0 0 0 10.1447 5.3105 -5.8383 C 0 0 0 0 0 0 9.5247 5.1673 -4.5831 C 0 0 0 0 0 0 8.1202 5.1045 -4.4784 C 0 0 0 0 0 0 7.3353 5.1901 -5.6549 C 0 0 0 0 0 0 7.6055 4.9608 -3.1619 N 0 0 0 0 0 0 6.3401 4.8414 -2.7326 C 0 0 0 0 0 0 5.3516 4.8331 -3.4656 O 0 0 0 0 0 0 6.1731 4.7038 -1.2161 C 0 0 0 0 0 0 4.7573 4.6490 -0.8462 N 0 0 0 0 0 0 4.0810 3.5069 -0.6538 C 0 0 0 0 0 0 4.5350 2.3719 -0.7945 O 0 0 0 0 0 0 2.7724 3.9402 -0.2046 C 0 0 0 0 0 0 1.6852 3.2009 0.1109 C 0 0 0 0 0 0 1.4624 1.7496 -0.0265 C 0 0 0 0 0 0 1.8956 1.0132 -1.1480 C 0 0 0 0 0 0 1.6616 -0.3722 -1.2304 C 0 0 0 0 0 0 0.9849 -1.0663 -0.1992 C 0 0 0 0 0 0 0.5429 -0.3172 0.9259 C 0 0 0 0 0 0 0.7820 1.0684 1.0016 C 0 0 0 0 0 0 -0.1281 -0.8977 1.9515 F 0 0 0 0 0 0 0.7774 -2.4070 -0.3129 N 0 0 0 0 0 0 1.0264 -3.2019 -1.5129 C 0 0 0 0 0 0 0.4085 -4.5762 -1.2649 C 0 0 0 0 0 0 0.4969 -4.7225 0.2458 C 0 0 0 0 0 0 0.2929 -3.2927 0.7429 C 0 0 0 0 0 0 2.8466 5.3092 -0.1001 N 0 0 0 0 0 0 4.0495 5.7276 -0.4789 C 0 0 0 0 0 0 4.4341 6.8929 -0.4616 O 0 0 0 0 0 0 10.2815 5.0889 -3.4611 F 0 0 0 0 0 0 7.3522 5.3978 -7.8045 H 0 0 0 0 0 0 9.8355 5.5036 -7.9696 H 0 0 0 0 0 0 11.2216 5.3565 -5.9013 H 0 0 0 0 0 0 6.2574 5.1501 -5.6255 H 0 0 0 0 0 0 8.3201 4.9408 -2.4495 H 0 0 0 0 0 0 6.6626 5.5459 -0.7238 H 0 0 0 0 0 0 6.6927 3.8047 -0.8806 H 0 0 0 0 0 0 0.8138 3.7418 0.4494 H 0 0 0 0 0 0 2.4106 1.5010 -1.9629 H 0 0 0 0 0 0 2.0231 -0.8918 -2.1038 H 0 0 0 0 0 0 0.4342 1.6045 1.8716 H 0 0 0 0 0 0 0.5990 -2.7371 -2.4028 H 0 0 0 0 0 0 2.1038 -3.2919 -1.6614 H 0 0 0 0 0 0 0.9170 -5.3750 -1.8054 H 0 0 0 0 0 0 -0.6378 -4.5706 -1.5736 H 0 0 0 0 0 0 1.4925 -5.0700 0.5252 H 0 0 0 0 0 0 -0.2328 -5.4219 0.6546 H 0 0 0 0 0 0 0.8214 -3.1294 1.6835 H 0 0 0 0 0 0 -0.7673 -3.0976 0.9124 H 0 0 0 0 0 0 2.0970 5.8998 0.2197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC03868626 > -8.51486 > 0.000100017 > 1 > ZINC03868626-4740 $$$$ ZINC03868627 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.6624 7.7035 -1.2081 C 0 0 0 0 0 0 -3.0091 6.5652 -0.6651 O 0 0 0 0 0 0 -3.7760 5.5940 -0.0535 C 0 0 0 0 0 0 -5.1898 5.6911 0.0765 C 0 0 0 0 0 0 -5.8753 4.6434 0.7070 C 0 0 0 0 0 0 -5.2144 3.5407 1.1968 C 0 0 0 0 0 0 -3.8236 3.4104 1.0882 C 0 0 0 0 0 0 -3.0935 4.4508 0.4571 C 0 0 0 0 0 0 -1.6298 4.3618 0.2828 C 0 0 0 0 0 0 -0.8812 3.2519 0.1204 C 0 0 0 0 0 0 0.5569 3.2316 0.0129 C 0 0 0 0 0 0 1.3577 4.1601 0.1248 O 0 0 0 0 0 0 0.8533 1.9401 -0.1948 N 0 0 0 0 0 0 -0.2379 1.1575 -0.1639 C 0 0 0 0 0 0 -0.2702 -0.0667 -0.2474 O 0 0 0 0 0 0 -1.2951 1.9457 0.0026 N 0 0 0 0 0 0 2.2197 1.4177 -0.2492 C 0 0 0 0 0 0 2.7173 1.3184 -1.6946 C 0 0 0 0 0 0 1.9923 1.6723 -2.6235 O 0 0 0 0 0 0 3.9594 0.8327 -1.8410 N 0 0 0 0 0 0 4.7262 0.6070 -3.0156 C 0 0 0 0 0 0 4.2872 0.8673 -4.3375 C 0 0 0 0 0 0 5.1371 0.6031 -5.4300 C 0 0 0 0 0 0 6.4264 0.0793 -5.2152 C 0 0 0 0 0 0 6.8665 -0.1810 -3.9035 C 0 0 0 0 0 0 6.0187 0.0824 -2.8115 C 0 0 0 0 0 0 6.4451 -0.1693 -1.5495 F 0 0 0 0 0 0 -6.1059 2.6861 1.7586 O 0 0 0 0 0 0 -7.3650 3.2896 1.6044 C 0 0 0 0 0 0 -7.2060 4.5184 0.9425 O 0 0 0 0 0 0 -4.3716 7.4228 -1.9880 H 0 0 0 0 0 0 -4.1795 8.2735 -0.4351 H 0 0 0 0 0 0 -2.9203 8.3613 -1.6603 H 0 0 0 0 0 0 -5.7549 6.5332 -0.2903 H 0 0 0 0 0 0 -3.3393 2.5422 1.5062 H 0 0 0 0 0 0 -1.1037 5.3059 0.3427 H 0 0 0 0 0 0 -2.2571 1.6508 0.0198 H 0 0 0 0 0 0 2.8966 2.0590 0.3177 H 0 0 0 0 0 0 2.2668 0.4304 0.2134 H 0 0 0 0 0 0 4.4416 0.5833 -0.9903 H 0 0 0 0 0 0 3.3069 1.2681 -4.5443 H 0 0 0 0 0 0 4.7952 0.8042 -6.4354 H 0 0 0 0 0 0 7.0761 -0.1224 -6.0548 H 0 0 0 0 0 0 7.8537 -0.5827 -3.7301 H 0 0 0 0 0 0 -7.8138 3.4566 2.5844 H 0 0 0 0 0 0 -8.0141 2.6385 1.0173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03868627 > -21.7276 > 8.73925e-05 > 1 > ZINC03868627-4741 $$$$ ZINC03868685 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.7163 8.6053 1.3444 C 0 0 0 0 0 0 -3.7877 7.6456 0.8247 C 0 0 0 0 0 0 -3.1354 6.5268 0.2421 O 0 0 0 0 0 0 -3.9053 5.5223 -0.3095 C 0 0 0 0 0 0 -5.3282 5.5433 -0.3056 C 0 0 0 0 0 0 -6.0127 4.4649 -0.8834 C 0 0 0 0 0 0 -5.3427 3.4038 -1.4473 C 0 0 0 0 0 0 -3.9429 3.3487 -1.4707 C 0 0 0 0 0 0 -3.2140 4.4225 -0.8969 C 0 0 0 0 0 0 -1.7381 4.4123 -0.8622 C 0 0 0 0 0 0 -0.9211 3.3428 -0.7801 C 0 0 0 0 0 0 0.5198 3.3981 -0.7925 C 0 0 0 0 0 0 1.2598 4.3809 -0.8438 O 0 0 0 0 0 0 0.8989 2.1151 -0.6963 N 0 0 0 0 0 0 -0.1477 1.2871 -0.5445 C 0 0 0 0 0 0 -0.1075 0.0774 -0.3403 O 0 0 0 0 0 0 -1.2551 2.0186 -0.6187 N 0 0 0 0 0 0 2.2923 1.6873 -0.5603 C 0 0 0 0 0 0 2.8888 1.3078 -1.9192 C 0 0 0 0 0 0 2.2087 1.4015 -2.9404 O 0 0 0 0 0 0 4.1618 0.8854 -1.8885 N 0 0 0 0 0 0 5.0153 0.4600 -2.9417 C 0 0 0 0 0 0 4.6508 0.3939 -4.3093 C 0 0 0 0 0 0 5.5839 -0.0455 -5.2696 C 0 0 0 0 0 0 6.8828 -0.4213 -4.8766 C 0 0 0 0 0 0 7.2490 -0.3574 -3.5187 C 0 0 0 0 0 0 6.3181 0.0812 -2.5586 C 0 0 0 0 0 0 6.6736 0.1414 -1.2518 F 0 0 0 0 0 0 -6.2361 2.5064 -1.9341 O 0 0 0 0 0 0 -7.5056 3.0408 -1.6583 C 0 0 0 0 0 0 -7.3511 4.2695 -0.9950 O 0 0 0 0 0 0 -2.0887 8.1208 2.0928 H 0 0 0 0 0 0 -2.0699 8.9436 0.5342 H 0 0 0 0 0 0 -3.1681 9.4848 1.8031 H 0 0 0 0 0 0 -4.4079 8.1543 0.0850 H 0 0 0 0 0 0 -4.4268 7.3279 1.6500 H 0 0 0 0 0 0 -5.9007 6.3499 0.1242 H 0 0 0 0 0 0 -3.4527 2.5123 -1.9441 H 0 0 0 0 0 0 -1.2709 5.3833 -0.9668 H 0 0 0 0 0 0 -2.1967 1.6803 -0.5100 H 0 0 0 0 0 0 2.8943 2.4815 -0.1158 H 0 0 0 0 0 0 2.3625 0.8310 0.1125 H 0 0 0 0 0 0 4.5995 0.8607 -0.9795 H 0 0 0 0 0 0 3.6660 0.6725 -4.6511 H 0 0 0 0 0 0 5.2985 -0.0931 -6.3110 H 0 0 0 0 0 0 7.5963 -0.7578 -5.6150 H 0 0 0 0 0 0 8.2429 -0.6439 -3.2088 H 0 0 0 0 0 0 -8.0646 2.3501 -1.0257 H 0 0 0 0 0 0 -8.0486 3.1942 -2.5918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03868685 > -23.9657 > 0.000115546 > 1 > ZINC03868685-4742 $$$$ ZINC03868686 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.7380 7.5506 -6.0246 C 0 0 0 0 0 0 -1.1927 6.3705 -6.8847 C 0 0 0 0 0 0 -0.9414 5.1736 -6.1629 O 0 0 0 0 0 0 -1.2905 3.9668 -6.7352 C 0 0 0 0 0 0 -1.8658 3.8603 -8.0324 C 0 0 0 0 0 0 -2.1920 2.5851 -8.5145 C 0 0 0 0 0 0 -1.9667 1.4520 -7.7674 C 0 0 0 0 0 0 -1.4012 1.5174 -6.4872 C 0 0 0 0 0 0 -1.0559 2.7906 -5.9643 C 0 0 0 0 0 0 -0.4851 2.9334 -4.6099 C 0 0 0 0 0 0 -0.7061 2.1545 -3.5316 C 0 0 0 0 0 0 -0.0697 2.3179 -2.2479 C 0 0 0 0 0 0 0.8180 3.1028 -1.9131 O 0 0 0 0 0 0 -0.6316 1.3737 -1.4790 N 0 0 0 0 0 0 -1.4955 0.6076 -2.1654 C 0 0 0 0 0 0 -2.0989 -0.3775 -1.7506 O 0 0 0 0 0 0 -1.5650 1.0882 -3.4028 N 0 0 0 0 0 0 -0.2068 1.0855 -0.1082 C 0 0 0 0 0 0 -1.0548 1.8588 0.9063 C 0 0 0 0 0 0 -2.0352 2.5012 0.5312 O 0 0 0 0 0 0 -0.6384 1.7863 2.1819 N 0 0 0 0 0 0 -1.2059 2.3758 3.3441 C 0 0 0 0 0 0 -0.3681 2.5245 4.4709 C 0 0 0 0 0 0 -0.8673 3.0828 5.6638 C 0 0 0 0 0 0 -2.2118 3.4893 5.7442 C 0 0 0 0 0 0 -3.0583 3.3331 4.6316 C 0 0 0 0 0 0 -2.5618 2.7754 3.4373 C 0 0 0 0 0 0 -2.8212 4.1710 7.2061 Cl 0 0 0 0 0 0 -2.3654 0.3585 -8.4645 O 0 0 0 0 0 0 -2.8575 0.8423 -9.6882 C 0 0 0 0 0 0 -2.7422 2.2422 -9.7069 O 0 0 0 0 0 0 0.3259 7.4806 -5.7974 H 0 0 0 0 0 0 -0.9108 8.4973 -6.5364 H 0 0 0 0 0 0 -1.2808 7.5757 -5.0794 H 0 0 0 0 0 0 -0.6430 6.3704 -7.8273 H 0 0 0 0 0 0 -2.2567 6.4670 -7.1064 H 0 0 0 0 0 0 -2.0628 4.7167 -8.6575 H 0 0 0 0 0 0 -1.2181 0.6050 -5.9422 H 0 0 0 0 0 0 0.2312 3.7374 -4.4981 H 0 0 0 0 0 0 -2.1646 0.7498 -4.1370 H 0 0 0 0 0 0 -0.2923 0.0179 0.1013 H 0 0 0 0 0 0 0.8446 1.3454 0.0251 H 0 0 0 0 0 0 0.2256 1.2890 2.3233 H 0 0 0 0 0 0 0.6676 2.2207 4.4307 H 0 0 0 0 0 0 -0.2199 3.2009 6.5202 H 0 0 0 0 0 0 -4.0921 3.6394 4.6941 H 0 0 0 0 0 0 -3.2432 2.6577 2.6077 H 0 0 0 0 0 0 -3.9051 0.5595 -9.7995 H 0 0 0 0 0 0 -2.2801 0.4161 -10.5096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03868686 > -20.888 > 0.000173615 > 1 > ZINC03868686-4743 $$$$ ZINC03868687 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9518 7.3330 4.4460 C 0 0 0 0 0 0 -3.9958 6.2921 4.0388 C 0 0 0 0 0 0 -3.3979 5.4082 3.1020 O 0 0 0 0 0 0 -4.1569 4.3835 2.5745 C 0 0 0 0 0 0 -5.5067 4.1451 2.9385 C 0 0 0 0 0 0 -6.2226 3.0747 2.3717 C 0 0 0 0 0 0 -5.6011 2.2331 1.4347 C 0 0 0 0 0 0 -4.2635 2.4606 1.0669 C 0 0 0 0 0 0 -3.5330 3.5336 1.6276 C 0 0 0 0 0 0 -2.1190 3.7728 1.2756 C 0 0 0 0 0 0 -1.1876 2.8626 0.9256 C 0 0 0 0 0 0 0.1705 3.1710 0.5506 C 0 0 0 0 0 0 0.7369 4.2634 0.5130 O 0 0 0 0 0 0 0.7163 1.9757 0.2815 N 0 0 0 0 0 0 -0.1305 0.9637 0.5311 C 0 0 0 0 0 0 0.1178 -0.2368 0.4698 O 0 0 0 0 0 0 -1.2940 1.4916 0.8979 N 0 0 0 0 0 0 2.1292 1.7802 -0.0474 C 0 0 0 0 0 0 2.3353 1.7028 -1.5634 C 0 0 0 0 0 0 1.4002 1.9455 -2.3261 O 0 0 0 0 0 0 3.5695 1.3485 -1.9596 N 0 0 0 0 0 0 4.0827 1.1968 -3.2768 C 0 0 0 0 0 0 5.2608 0.4334 -3.4281 C 0 0 0 0 0 0 5.8405 0.2551 -4.6993 C 0 0 0 0 0 0 5.2513 0.8467 -5.8321 C 0 0 0 0 0 0 4.0841 1.6200 -5.6904 C 0 0 0 0 0 0 3.5029 1.7992 -4.4201 C 0 0 0 0 0 0 -6.4773 0.9231 0.7355 Cl 0 0 0 0 0 0 -2.0826 6.8567 4.9000 H 0 0 0 0 0 0 -2.6083 7.8999 3.5804 H 0 0 0 0 0 0 -3.3634 8.0386 5.1677 H 0 0 0 0 0 0 -4.8584 6.7922 3.5958 H 0 0 0 0 0 0 -4.3304 5.7442 4.9210 H 0 0 0 0 0 0 -6.0190 4.7680 3.6550 H 0 0 0 0 0 0 -7.2504 2.8991 2.6538 H 0 0 0 0 0 0 -3.8177 1.8150 0.3262 H 0 0 0 0 0 0 -1.8238 4.8141 1.2506 H 0 0 0 0 0 0 -2.1128 0.9784 1.1785 H 0 0 0 0 0 0 2.7330 2.5980 0.3493 H 0 0 0 0 0 0 2.5013 0.8652 0.4165 H 0 0 0 0 0 0 4.2064 1.1088 -1.2181 H 0 0 0 0 0 0 5.7284 -0.0305 -2.5722 H 0 0 0 0 0 0 6.7379 -0.3368 -4.8058 H 0 0 0 0 0 0 5.6946 0.7103 -6.8082 H 0 0 0 0 0 0 3.6314 2.0806 -6.5565 H 0 0 0 0 0 0 2.6154 2.4099 -4.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868687 > -30.6327 > 6.1226e-05 > 1 > ZINC03868687-4744 $$$$ ZINC03868688 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2513 -7.8876 3.7716 C 0 0 0 0 0 0 -0.3429 -8.6302 2.5738 C 0 0 0 0 0 0 -1.1779 -7.7279 1.8633 O 0 0 0 0 0 0 -1.8121 -8.1667 0.7191 C 0 0 0 0 0 0 -1.7045 -9.4925 0.2271 C 0 0 0 0 0 0 -2.3702 -9.8747 -0.9519 C 0 0 0 0 0 0 -3.1516 -8.9401 -1.6506 C 0 0 0 0 0 0 -3.2647 -7.6233 -1.1717 C 0 0 0 0 0 0 -2.6028 -7.2261 0.0131 C 0 0 0 0 0 0 -2.6847 -5.8407 0.5181 C 0 0 0 0 0 0 -2.8316 -4.7050 -0.1942 C 0 0 0 0 0 0 -2.9610 -3.3849 0.3718 C 0 0 0 0 0 0 -3.0455 -3.0495 1.5536 O 0 0 0 0 0 0 -3.0180 -2.5733 -0.6940 N 0 0 0 0 0 0 -3.0039 -3.2539 -1.8521 C 0 0 0 0 0 0 -3.1242 -2.7922 -2.9828 O 0 0 0 0 0 0 -2.8671 -4.5437 -1.5596 N 0 0 0 0 0 0 -3.2632 -1.1334 -0.6014 C 0 0 0 0 0 0 -1.9451 -0.3579 -0.5188 C 0 0 0 0 0 0 -0.8848 -0.9119 -0.8083 O 0 0 0 0 0 0 -2.0504 0.9165 -0.1072 N 0 0 0 0 0 0 -1.0293 1.8908 0.0706 C 0 0 0 0 0 0 0.1936 1.8530 -0.6425 C 0 0 0 0 0 0 1.1622 2.8564 -0.4545 C 0 0 0 0 0 0 0.9174 3.9132 0.4400 C 0 0 0 0 0 0 -0.2994 3.9674 1.1440 C 0 0 0 0 0 0 -1.2759 2.9649 0.9625 C 0 0 0 0 0 0 -2.5768 3.0535 1.7427 C 0 0 0 0 0 0 -3.9742 -9.4067 -3.0922 Cl 0 0 0 0 0 0 0.8388 -7.0290 3.4454 H 0 0 0 0 0 0 -0.5345 -7.5227 4.4334 H 0 0 0 0 0 0 0.9036 -8.5397 4.3523 H 0 0 0 0 0 0 -0.9187 -9.4885 2.9235 H 0 0 0 0 0 0 0.4615 -8.9930 1.9320 H 0 0 0 0 0 0 -1.1141 -10.2391 0.7349 H 0 0 0 0 0 0 -2.2834 -10.8863 -1.3207 H 0 0 0 0 0 0 -3.8905 -6.9325 -1.7147 H 0 0 0 0 0 0 -2.6701 -5.7461 1.5965 H 0 0 0 0 0 0 -2.7764 -5.2926 -2.2253 H 0 0 0 0 0 0 -3.8765 -0.9110 0.2733 H 0 0 0 0 0 0 -3.8214 -0.7815 -1.4705 H 0 0 0 0 0 0 -2.9698 1.2045 0.1811 H 0 0 0 0 0 0 0.4071 1.0637 -1.3480 H 0 0 0 0 0 0 2.0928 2.8133 -1.0013 H 0 0 0 0 0 0 1.6618 4.6830 0.5840 H 0 0 0 0 0 0 -0.4763 4.7858 1.8266 H 0 0 0 0 0 0 -3.4207 3.1837 1.0651 H 0 0 0 0 0 0 -2.7320 2.1478 2.3301 H 0 0 0 0 0 0 -2.5692 3.8976 2.4328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03868688 > -34.2531 > 0.00011242 > 1 > ZINC03868688-4745 $$$$ ZINC03868691 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6946 1.4240 -0.9632 C 0 0 0 0 0 0 1.3119 2.7195 -0.4778 C 0 0 0 0 0 0 2.5980 2.7212 0.0976 C 0 0 0 0 0 0 3.1666 3.9290 0.5425 C 0 0 0 0 0 0 2.4505 5.1349 0.4189 C 0 0 0 0 0 0 1.1552 5.1449 -0.1415 C 0 0 0 0 0 0 0.5944 3.9275 -0.5986 C 0 0 0 0 0 0 0.5022 6.4030 -0.2518 N 0 0 0 0 0 0 -0.8064 6.6713 -0.3965 C 0 0 0 0 0 0 -1.6946 5.8193 -0.4299 O 0 0 0 0 0 0 -1.1636 8.1573 -0.5024 C 0 0 0 0 0 0 -2.6128 8.3429 -0.5987 N 0 0 0 0 0 0 -3.2721 8.4692 -1.7598 C 0 0 0 0 0 0 -2.7691 8.4164 -2.8819 O 0 0 0 0 0 0 -4.6413 8.7300 -1.3637 C 0 0 0 0 0 0 -5.7334 8.9152 -2.1374 C 0 0 0 0 0 0 -5.8774 8.7897 -3.6013 C 0 0 0 0 0 0 -5.2963 7.7155 -4.3127 C 0 0 0 0 0 0 -5.4425 7.6159 -5.7069 C 0 0 0 0 0 0 -6.1774 8.5887 -6.4043 C 0 0 0 0 0 0 -6.7681 9.6588 -5.7070 C 0 0 0 0 0 0 -6.6253 9.7687 -4.3002 C 0 0 0 0 0 0 -7.1788 10.7919 -3.5576 O 0 0 0 0 0 0 -7.9013 11.8084 -4.2374 C 0 0 0 0 0 0 -4.6571 6.1622 -6.6488 Br 0 0 0 0 0 0 -4.6262 8.8136 0.0084 N 0 0 0 0 0 0 -3.3969 8.5915 0.4611 C 0 0 0 0 0 0 -3.0536 8.6404 1.6386 O 0 0 0 0 0 0 0.0237 1.0209 -0.2043 H 0 0 0 0 0 0 0.1205 1.5887 -1.8756 H 0 0 0 0 0 0 1.4601 0.6778 -1.1776 H 0 0 0 0 0 0 3.1532 1.7994 0.1977 H 0 0 0 0 0 0 4.1541 3.9297 0.9802 H 0 0 0 0 0 0 2.9054 6.0501 0.7679 H 0 0 0 0 0 0 -0.3849 3.9015 -1.0531 H 0 0 0 0 0 0 1.0998 7.2080 -0.1644 H 0 0 0 0 0 0 -0.7696 8.6837 0.3685 H 0 0 0 0 0 0 -0.6641 8.5822 -1.3745 H 0 0 0 0 0 0 -6.6624 9.1294 -1.6300 H 0 0 0 0 0 0 -4.7335 6.9524 -3.7959 H 0 0 0 0 0 0 -6.2886 8.5096 -7.4756 H 0 0 0 0 0 0 -7.3265 10.3831 -6.2790 H 0 0 0 0 0 0 -8.7757 11.4029 -4.7482 H 0 0 0 0 0 0 -8.2550 12.5426 -3.5137 H 0 0 0 0 0 0 -7.2712 12.3332 -4.9568 H 0 0 0 0 0 0 -5.4307 9.0231 0.5757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03868691 > -25.5127 > 8.34758e-05 > 1 > ZINC03868691-4746 $$$$ ZINC03868692 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8657 -4.0961 -8.0558 C 0 0 0 0 0 0 4.0525 -2.9329 -7.5258 C 0 0 0 0 0 0 3.5723 -1.9460 -8.4093 C 0 0 0 0 0 0 2.8123 -0.8701 -7.9145 C 0 0 0 0 0 0 2.5316 -0.7737 -6.5382 C 0 0 0 0 0 0 3.0172 -1.7546 -5.6401 C 0 0 0 0 0 0 3.7686 -2.8369 -6.1478 C 0 0 0 0 0 0 2.7584 -1.7414 -4.2421 N 0 0 0 0 0 0 2.3849 -0.7185 -3.4548 C 0 0 0 0 0 0 2.2235 0.4385 -3.8427 O 0 0 0 0 0 0 2.1797 -1.0692 -1.9777 C 0 0 0 0 0 0 1.7907 0.1114 -1.2037 N 0 0 0 0 0 0 0.5191 0.4364 -0.9275 C 0 0 0 0 0 0 -0.4790 -0.1582 -1.3329 O 0 0 0 0 0 0 0.6286 1.5874 -0.0534 C 0 0 0 0 0 0 -0.3502 2.3501 0.4816 C 0 0 0 0 0 0 -1.8140 2.1738 0.4120 C 0 0 0 0 0 0 -2.4129 0.9147 0.6733 C 0 0 0 0 0 0 -3.8102 0.8102 0.6008 C 0 0 0 0 0 0 -4.6014 1.8940 0.2893 C 0 0 0 0 0 0 -4.0472 3.1561 0.0326 C 0 0 0 0 0 0 -2.6416 3.2905 0.0989 C 0 0 0 0 0 0 -1.9469 4.8430 -0.2118 Cl 0 0 0 0 0 0 -5.9062 1.5208 0.2886 O 0 0 0 0 0 0 -5.9133 0.1510 0.6001 C 0 0 0 0 0 0 -4.5924 -0.2785 0.8096 O 0 0 0 0 0 0 1.9754 1.8009 0.1210 N 0 0 0 0 0 0 2.6686 0.8876 -0.5506 C 0 0 0 0 0 0 3.8905 0.7729 -0.5391 O 0 0 0 0 0 0 4.2142 -4.9427 -8.2735 H 0 0 0 0 0 0 5.3891 -3.8213 -8.9721 H 0 0 0 0 0 0 5.6118 -4.4135 -7.3267 H 0 0 0 0 0 0 3.7805 -2.0098 -9.4678 H 0 0 0 0 0 0 2.4394 -0.1152 -8.5911 H 0 0 0 0 0 0 1.9341 0.0583 -6.1966 H 0 0 0 0 0 0 4.1398 -3.6001 -5.4797 H 0 0 0 0 0 0 2.9205 -2.6132 -3.7664 H 0 0 0 0 0 0 3.1019 -1.4966 -1.5806 H 0 0 0 0 0 0 1.4175 -1.8461 -1.8985 H 0 0 0 0 0 0 -0.0410 3.1813 1.0980 H 0 0 0 0 0 0 -1.8225 0.0464 0.9237 H 0 0 0 0 0 0 -4.6771 3.9989 -0.2085 H 0 0 0 0 0 0 -6.3522 -0.4095 -0.2265 H 0 0 0 0 0 0 -6.5019 -0.0177 1.5027 H 0 0 0 0 0 0 2.3689 2.5317 0.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 M END > ZINC03868692 > -13.1828 > 0.000161249 > 1 > ZINC03868692-4747 $$$$ ZINC03868697 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5360 0.3708 -1.4427 C 0 0 0 0 0 0 -0.6929 1.3853 -0.6977 C 0 0 0 0 0 0 0.3946 0.9617 0.0917 C 0 0 0 0 0 0 1.1748 1.9098 0.7788 C 0 0 0 0 0 0 0.8675 3.2805 0.6834 C 0 0 0 0 0 0 -0.2279 3.7172 -0.0922 C 0 0 0 0 0 0 -1.0013 2.7582 -0.7908 C 0 0 0 0 0 0 -0.4636 5.1179 -0.1556 N 0 0 0 0 0 0 -1.5819 5.7779 -0.5013 C 0 0 0 0 0 0 -2.6419 5.2390 -0.8175 O 0 0 0 0 0 0 -1.4799 7.3056 -0.4733 C 0 0 0 0 0 0 -2.8088 7.9162 -0.4088 N 0 0 0 0 0 0 -3.4136 8.2522 0.7398 C 0 0 0 0 0 0 -2.9704 8.0657 1.8741 O 0 0 0 0 0 0 -4.6218 8.9300 0.3191 C 0 0 0 0 0 0 -5.5958 9.4553 1.0917 C 0 0 0 0 0 0 -5.7111 9.3555 2.5565 C 0 0 0 0 0 0 -5.8251 8.0925 3.1812 C 0 0 0 0 0 0 -5.9433 7.9965 4.5804 C 0 0 0 0 0 0 -5.9624 9.1622 5.3692 C 0 0 0 0 0 0 -5.8703 10.4247 4.7527 C 0 0 0 0 0 0 -5.7499 10.5238 3.3524 C 0 0 0 0 0 0 -5.6408 12.0907 2.6302 Cl 0 0 0 0 0 0 -5.8423 6.9629 2.4337 F 0 0 0 0 0 0 -4.5666 8.9897 -1.0522 N 0 0 0 0 0 0 -3.4624 8.3873 -1.4833 C 0 0 0 0 0 0 -3.1033 8.3230 -2.6551 O 0 0 0 0 0 0 -2.4328 0.1353 -0.8691 H 0 0 0 0 0 0 -1.8430 0.7629 -2.4129 H 0 0 0 0 0 0 -0.9832 -0.5533 -1.6128 H 0 0 0 0 0 0 0.6352 -0.0888 0.1720 H 0 0 0 0 0 0 2.0100 1.5843 1.3815 H 0 0 0 0 0 0 1.4783 3.9910 1.2205 H 0 0 0 0 0 0 -1.8336 3.0579 -1.4101 H 0 0 0 0 0 0 0.2979 5.6976 0.1553 H 0 0 0 0 0 0 -0.8775 7.6214 0.3799 H 0 0 0 0 0 0 -0.9472 7.6346 -1.3670 H 0 0 0 0 0 0 -6.4227 9.9519 0.6074 H 0 0 0 0 0 0 -6.0226 7.0232 5.0424 H 0 0 0 0 0 0 -6.0524 9.0877 6.4433 H 0 0 0 0 0 0 -5.8902 11.3223 5.3539 H 0 0 0 0 0 0 -5.2573 9.4333 -1.6345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC03868697 > -24.4981 > 0.000116617 > 1 > ZINC03868697-4748 $$$$ ZINC03868698 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6693 1.1921 -0.8223 C 0 0 0 0 0 0 1.2559 2.4560 -0.2278 C 0 0 0 0 0 0 2.4442 2.3995 0.5271 C 0 0 0 0 0 0 2.9853 3.5775 1.0741 C 0 0 0 0 0 0 2.3386 4.8119 0.8731 C 0 0 0 0 0 0 1.1397 4.8805 0.1315 C 0 0 0 0 0 0 0.6075 3.6925 -0.4264 C 0 0 0 0 0 0 0.5558 6.1650 -0.0445 N 0 0 0 0 0 0 -0.7047 6.4882 -0.3793 C 0 0 0 0 0 0 -1.6061 5.6736 -0.5785 O 0 0 0 0 0 0 -0.9898 7.9889 -0.4946 C 0 0 0 0 0 0 -2.4292 8.2413 -0.5869 N 0 0 0 0 0 0 -3.0836 8.4233 -1.7435 C 0 0 0 0 0 0 -2.5839 8.3757 -2.8672 O 0 0 0 0 0 0 -4.4401 8.7357 -1.3382 C 0 0 0 0 0 0 -5.5278 8.9827 -2.1024 C 0 0 0 0 0 0 -5.6899 8.8845 -3.5647 C 0 0 0 0 0 0 -5.1346 7.8325 -4.3245 C 0 0 0 0 0 0 -5.3097 7.7827 -5.7208 C 0 0 0 0 0 0 -6.0522 8.7863 -6.3907 C 0 0 0 0 0 0 -6.6138 9.8326 -5.6270 C 0 0 0 0 0 0 -6.4344 9.8784 -4.2313 C 0 0 0 0 0 0 -7.6267 11.2064 -6.4727 Br 0 0 0 0 0 0 -6.2659 8.8038 -7.7531 O 0 0 0 0 0 0 -5.6736 7.7829 -8.5420 C 0 0 0 0 0 0 -4.4180 8.7895 0.0356 N 0 0 0 0 0 0 -3.1998 8.4999 0.4799 C 0 0 0 0 0 0 -2.8533 8.5015 1.6573 O 0 0 0 0 0 0 -0.1092 0.7970 -0.1693 H 0 0 0 0 0 0 0.2280 1.3937 -1.7989 H 0 0 0 0 0 0 1.4334 0.4250 -0.9504 H 0 0 0 0 0 0 2.9453 1.4556 0.6879 H 0 0 0 0 0 0 3.8981 3.5335 1.6501 H 0 0 0 0 0 0 2.7707 5.7033 1.3033 H 0 0 0 0 0 0 -0.2961 3.7105 -1.0173 H 0 0 0 0 0 0 1.1595 6.9439 0.1602 H 0 0 0 0 0 0 -0.5699 8.5073 0.3690 H 0 0 0 0 0 0 -0.4721 8.3790 -1.3723 H 0 0 0 0 0 0 -6.4431 9.2196 -1.5803 H 0 0 0 0 0 0 -4.5691 7.0466 -3.8442 H 0 0 0 0 0 0 -4.8607 6.9597 -6.2546 H 0 0 0 0 0 0 -6.8727 10.6947 -3.6767 H 0 0 0 0 0 0 -6.0537 6.7974 -8.2696 H 0 0 0 0 0 0 -5.9193 7.9517 -9.5904 H 0 0 0 0 0 0 -4.5864 7.7898 -8.4534 H 0 0 0 0 0 0 -5.2114 9.0164 0.6119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03868698 > -17.175 > 7.50251e-05 > 1 > ZINC03868698-4749 $$$$ ZINC03868700 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1371 1.0573 -0.4024 C 0 0 0 0 0 0 0.9076 2.3239 -0.0909 C 0 0 0 0 0 0 2.2445 2.2512 0.3481 C 0 0 0 0 0 0 2.9555 3.4317 0.6321 C 0 0 0 0 0 0 2.3317 4.6853 0.4839 C 0 0 0 0 0 0 0.9884 4.7717 0.0595 C 0 0 0 0 0 0 0.2830 3.5799 -0.2366 C 0 0 0 0 0 0 0.4334 6.0726 -0.0851 N 0 0 0 0 0 0 -0.8563 6.4478 -0.1225 C 0 0 0 0 0 0 -1.8112 5.6794 -0.0049 O 0 0 0 0 0 0 -1.0972 7.9496 -0.3044 C 0 0 0 0 0 0 -2.5266 8.2628 -0.2503 N 0 0 0 0 0 0 -3.1621 8.6465 0.8668 C 0 0 0 0 0 0 -2.6500 8.7524 1.9809 O 0 0 0 0 0 0 -4.5105 8.9434 0.4242 C 0 0 0 0 0 0 -5.5805 9.3494 1.1439 C 0 0 0 0 0 0 -5.7337 9.4902 2.6030 C 0 0 0 0 0 0 -5.2072 8.5512 3.5184 C 0 0 0 0 0 0 -5.3732 8.7284 4.9057 C 0 0 0 0 0 0 -6.0743 9.8493 5.3950 C 0 0 0 0 0 0 -6.6104 10.7831 4.4893 C 0 0 0 0 0 0 -6.4411 10.6041 3.1026 C 0 0 0 0 0 0 -6.3077 10.1134 7.1278 S 0 0 0 0 0 0 -5.2674 8.9308 8.0274 C 0 0 0 0 0 0 -4.5010 8.7800 -0.9411 N 0 0 0 0 0 0 -3.2987 8.3799 -1.3409 C 0 0 0 0 0 0 -2.9660 8.1881 -2.5066 O 0 0 0 0 0 0 -0.4693 0.7667 0.4557 H 0 0 0 0 0 0 -0.5257 1.2088 -1.2550 H 0 0 0 0 0 0 0.8110 0.2345 -0.6424 H 0 0 0 0 0 0 2.7296 1.2928 0.4663 H 0 0 0 0 0 0 3.9814 3.3750 0.9653 H 0 0 0 0 0 0 2.8957 5.5785 0.7086 H 0 0 0 0 0 0 -0.7388 3.6093 -0.5848 H 0 0 0 0 0 0 1.1012 6.8249 -0.1165 H 0 0 0 0 0 0 -0.5572 8.4973 0.4697 H 0 0 0 0 0 0 -0.6731 8.2634 -1.2596 H 0 0 0 0 0 0 -6.4915 9.5359 0.5948 H 0 0 0 0 0 0 -4.6740 7.6798 3.1671 H 0 0 0 0 0 0 -4.9576 7.9929 5.5756 H 0 0 0 0 0 0 -7.1503 11.6416 4.8610 H 0 0 0 0 0 0 -6.8549 11.3351 2.4235 H 0 0 0 0 0 0 -5.5935 7.9082 7.8378 H 0 0 0 0 0 0 -4.2242 9.0325 7.7273 H 0 0 0 0 0 0 -5.3352 9.1163 9.0993 H 0 0 0 0 0 0 -5.2918 8.9435 -1.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC03868700 > -25.7108 > 6.93578e-05 > 1 > ZINC03868700-4750 $$$$ ZINC03868703 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6555 1.1861 -0.8181 C 0 0 0 0 0 0 1.2475 2.4500 -0.2290 C 0 0 0 0 0 0 2.4410 2.3929 0.5178 C 0 0 0 0 0 0 2.9871 3.5709 1.0598 C 0 0 0 0 0 0 2.3403 4.8057 0.8621 C 0 0 0 0 0 0 1.1363 4.8750 0.1288 C 0 0 0 0 0 0 0.5991 3.6870 -0.4243 C 0 0 0 0 0 0 0.5527 6.1598 -0.0444 N 0 0 0 0 0 0 -0.7097 6.4842 -0.3713 C 0 0 0 0 0 0 -1.6133 5.6704 -0.5638 O 0 0 0 0 0 0 -0.9937 7.9852 -0.4858 C 0 0 0 0 0 0 -2.4327 8.2388 -0.5807 N 0 0 0 0 0 0 -3.0847 8.4213 -1.7386 C 0 0 0 0 0 0 -2.5827 8.3726 -2.8611 O 0 0 0 0 0 0 -4.4416 8.7356 -1.3358 C 0 0 0 0 0 0 -5.5277 8.9842 -2.1017 C 0 0 0 0 0 0 -5.6883 8.8868 -3.5643 C 0 0 0 0 0 0 -5.1319 7.8356 -4.3242 C 0 0 0 0 0 0 -5.3060 7.7867 -5.7206 C 0 0 0 0 0 0 -6.0486 8.7900 -6.3910 C 0 0 0 0 0 0 -6.6115 9.8361 -5.6268 C 0 0 0 0 0 0 -6.4328 9.8808 -4.2308 C 0 0 0 0 0 0 -7.5304 11.0824 -6.3927 Cl 0 0 0 0 0 0 -6.2601 8.8063 -7.7541 O 0 0 0 0 0 0 -5.6659 7.7853 -8.5415 C 0 0 0 0 0 0 -4.4220 8.7895 0.0380 N 0 0 0 0 0 0 -3.2050 8.4986 0.4846 C 0 0 0 0 0 0 -2.8606 8.5004 1.6626 O 0 0 0 0 0 0 -0.1193 0.7928 -0.1597 H 0 0 0 0 0 0 0.2081 1.3872 -1.7921 H 0 0 0 0 0 0 1.4178 0.4179 -0.9503 H 0 0 0 0 0 0 2.9422 1.4486 0.6760 H 0 0 0 0 0 0 3.9038 3.5265 1.6295 H 0 0 0 0 0 0 2.7763 5.6971 1.2885 H 0 0 0 0 0 0 -0.3085 3.7053 -1.0090 H 0 0 0 0 0 0 1.1586 6.9383 0.1553 H 0 0 0 0 0 0 -0.5750 8.5022 0.3792 H 0 0 0 0 0 0 -0.4741 8.3759 -1.3621 H 0 0 0 0 0 0 -6.4435 9.2224 -1.5810 H 0 0 0 0 0 0 -4.5666 7.0496 -3.8441 H 0 0 0 0 0 0 -4.8561 6.9640 -6.2541 H 0 0 0 0 0 0 -6.8714 10.6960 -3.6748 H 0 0 0 0 0 0 -6.0457 6.7997 -8.2691 H 0 0 0 0 0 0 -5.9100 7.9533 -9.5904 H 0 0 0 0 0 0 -4.5788 7.7931 -8.4512 H 0 0 0 0 0 0 -5.2162 9.0175 0.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03868703 > -17.2839 > 0.000116955 > 1 > ZINC03868703-4751 $$$$ ZINC03868715 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.7424 6.7341 2.1147 C 0 0 0 0 0 0 4.6557 7.7946 2.1786 C 0 0 0 0 0 0 4.9869 9.0860 2.6415 C 0 0 0 0 0 0 4.0044 10.0903 2.7139 C 0 0 0 0 0 0 2.6848 9.8106 2.3186 C 0 0 0 0 0 0 2.3461 8.5256 1.8556 C 0 0 0 0 0 0 3.3237 7.5016 1.7904 C 0 0 0 0 0 0 3.0395 6.1921 1.3080 N 0 0 0 0 0 0 1.8644 5.5447 1.2402 C 0 0 0 0 0 0 0.7892 6.0076 1.6160 O 0 0 0 0 0 0 1.9304 4.1316 0.6658 C 0 0 0 0 0 0 0.5598 3.4245 0.6394 C 0 0 0 0 0 0 0.6244 2.0291 0.0243 C 0 0 0 0 0 0 1.7070 1.5325 -0.2861 O 0 0 0 0 0 0 -0.5520 1.4107 -0.1483 N 0 0 0 0 0 0 -0.6921 0.1657 -0.6723 N 0 0 0 0 0 0 -1.8680 -0.3324 -0.8522 C 0 0 0 0 0 0 -3.1516 0.3677 -0.6566 C 0 0 0 0 0 0 -4.1911 -0.2923 0.0511 C 0 0 0 0 0 0 -5.4409 0.3354 0.2603 C 0 0 0 0 0 0 -5.6206 1.6251 -0.2625 C 0 0 0 0 0 0 -4.6220 2.2664 -0.9643 C 0 0 0 0 0 0 -3.3739 1.6650 -1.1872 C 0 0 0 0 0 0 -5.0575 3.4881 -1.3619 O 0 0 0 0 0 0 -6.3733 3.6018 -0.8823 C 0 0 0 0 0 0 -6.7143 2.4245 -0.1953 O 0 0 0 0 0 0 1.4850 11.0478 2.3940 Cl 0 0 0 0 0 0 5.9090 6.4184 1.0845 H 0 0 0 0 0 0 6.6888 7.1098 2.5049 H 0 0 0 0 0 0 5.4627 5.8632 2.7085 H 0 0 0 0 0 0 5.9978 9.3164 2.9450 H 0 0 0 0 0 0 4.2613 11.0778 3.0683 H 0 0 0 0 0 0 1.3265 8.3523 1.5467 H 0 0 0 0 0 0 3.8421 5.6508 1.0309 H 0 0 0 0 0 0 2.6345 3.5462 1.2590 H 0 0 0 0 0 0 2.3358 4.1877 -0.3455 H 0 0 0 0 0 0 -0.1539 4.0217 0.0700 H 0 0 0 0 0 0 0.1663 3.3384 1.6530 H 0 0 0 0 0 0 -1.4068 1.8696 0.1297 H 0 0 0 0 0 0 -1.9252 -1.3741 -1.1702 H 0 0 0 0 0 0 -4.0299 -1.2853 0.4466 H 0 0 0 0 0 0 -6.2341 -0.1571 0.8034 H 0 0 0 0 0 0 -2.6164 2.1804 -1.7601 H 0 0 0 0 0 0 -6.4445 4.4547 -0.2059 H 0 0 0 0 0 0 -7.0571 3.7488 -1.7194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03868715 > 3.73936 > 0.000117877 > 1 > ZINC03868715-4752 $$$$ ZINC03868806 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -9.1051 12.7384 0.3124 C 0 0 0 0 0 0 -8.3185 11.5608 0.3546 O 0 0 0 0 0 0 -7.0259 11.6233 -0.0066 C 0 0 0 0 0 0 -6.4699 12.6573 -0.3790 O 0 0 0 0 0 0 -6.3268 10.3081 0.0888 C 0 0 0 0 0 0 -6.9870 9.1328 0.5198 C 0 0 0 0 0 0 -6.2924 7.9070 0.5971 C 0 0 0 0 0 0 -4.9285 7.8139 0.2502 C 0 0 0 0 0 0 -4.2766 9.0057 -0.1820 C 0 0 0 0 0 0 -4.9611 10.2330 -0.2624 C 0 0 0 0 0 0 -2.5927 8.6551 -0.5595 S 0 0 0 0 0 0 -2.8996 6.9662 -0.1129 C 0 0 0 0 0 0 -4.1405 6.6663 0.2856 N 0 0 0 0 0 0 -1.9675 5.9069 -0.1353 N 0 0 0 0 0 0 -0.6728 5.9277 -0.4881 C 0 0 0 0 0 0 -0.0725 6.9305 -0.8657 O 0 0 0 0 0 0 0.0829 4.6016 -0.4056 C 0 0 0 0 0 0 -0.9123 3.1804 0.1685 S 0 0 0 0 0 0 0.3246 1.9373 0.1037 C 0 0 0 0 0 0 0.0236 0.6796 0.4557 N 0 0 0 0 0 0 -0.8878 0.3877 0.7638 H 0 0 0 0 0 0 1.1741 -0.0729 0.3084 C 0 0 0 0 0 0 1.4959 -1.4262 0.5135 C 0 0 0 0 0 0 2.8118 -1.8590 0.2528 C 0 0 0 0 0 0 3.7827 -0.9429 -0.2059 C 0 0 0 0 0 0 3.4474 0.4136 -0.4080 C 0 0 0 0 0 0 2.1379 0.8705 -0.1542 C 0 0 0 0 0 0 1.5844 2.1334 -0.2775 N 0 0 0 0 0 0 -8.6960 13.5026 0.9746 H 0 0 0 0 0 0 -9.1466 13.1416 -0.7003 H 0 0 0 0 0 0 -10.1228 12.5179 0.6337 H 0 0 0 0 0 0 -8.0321 9.1586 0.7953 H 0 0 0 0 0 0 -6.8032 7.0157 0.9266 H 0 0 0 0 0 0 -4.4355 11.1179 -0.5945 H 0 0 0 0 0 0 -2.3184 5.0062 0.1532 H 0 0 0 0 0 0 0.9337 4.7355 0.2635 H 0 0 0 0 0 0 0.4880 4.3785 -1.3932 H 0 0 0 0 0 0 0.7528 -2.1262 0.8643 H 0 0 0 0 0 0 3.0810 -2.8962 0.4039 H 0 0 0 0 0 0 4.7906 -1.2819 -0.4039 H 0 0 0 0 0 0 4.1874 1.1164 -0.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 M END > ZINC03868806 > -47.4844 > 8.60572e-05 > 1 > ZINC03868806-4753 $$$$ ZINC03868806 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -9.6390 10.0247 0.0453 C 0 0 0 0 0 0 -8.4075 9.3270 -0.0307 O 0 0 0 0 0 0 -7.2717 9.9667 0.2920 C 0 0 0 0 0 0 -7.2268 11.1410 0.6593 O 0 0 0 0 0 0 -6.0573 9.1078 0.1618 C 0 0 0 0 0 0 -6.1295 7.7579 -0.2566 C 0 0 0 0 0 0 -4.9586 6.9778 -0.3671 C 0 0 0 0 0 0 -3.6900 7.5160 -0.0695 C 0 0 0 0 0 0 -3.6322 8.8771 0.3509 C 0 0 0 0 0 0 -4.7949 9.6621 0.4660 C 0 0 0 0 0 0 -1.9598 9.3289 0.6703 S 0 0 0 0 0 0 -1.4815 7.6967 0.2005 C 0 0 0 0 0 0 -2.4670 6.8527 -0.1333 N 0 0 0 0 0 0 -0.1186 7.3101 0.2451 N 0 0 0 0 0 0 0.4708 6.2450 -0.3219 C 0 0 0 0 0 0 -0.0906 5.4199 -1.0455 O 0 0 0 0 0 0 1.9468 6.0201 -0.0049 C 0 0 0 0 0 0 2.2044 4.7740 1.3001 S 0 0 0 0 0 0 1.5540 3.2269 0.7462 C 0 0 0 0 0 0 0.6096 3.0192 -0.2054 N 0 0 0 0 0 0 0.1537 3.7948 -0.7042 H 0 0 0 0 0 0 0.3645 1.6575 -0.3373 C 0 0 0 0 0 0 -0.5030 0.9511 -1.1642 C 0 0 0 0 0 0 -0.4959 -0.4546 -1.0320 C 0 0 0 0 0 0 0.3494 -1.1025 -0.1059 C 0 0 0 0 0 0 1.2246 -0.3738 0.7297 C 0 0 0 0 0 0 1.2090 1.0115 0.5903 C 0 0 0 0 0 0 -9.8271 10.3716 1.0622 H 0 0 0 0 0 0 -9.6386 10.8878 -0.6218 H 0 0 0 0 0 0 -10.4579 9.3679 -0.2478 H 0 0 0 0 0 0 -7.0832 7.3080 -0.4968 H 0 0 0 0 0 0 -5.0262 5.9503 -0.6883 H 0 0 0 0 0 0 -4.7216 10.6927 0.7869 H 0 0 0 0 0 0 0.4794 7.9410 0.7566 H 0 0 0 0 0 0 2.4164 6.9561 0.2999 H 0 0 0 0 0 0 2.4596 5.6965 -0.9117 H 0 0 0 0 0 0 -1.1566 1.4383 -1.8766 H 0 0 0 0 0 0 -1.1536 -1.0512 -1.6536 H 0 0 0 0 0 0 0.3222 -2.1839 -0.0369 H 0 0 0 0 0 0 1.8637 -0.8885 1.4348 H 0 0 0 0 0 0 1.9233 2.0165 1.2413 N 0 3 0 0 0 0 2.6126 1.9035 1.9729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03868806 > -19.3758 > 0.000107752 > 1 > ZINC03868806-4754 $$$$ ZINC03869134 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.2247 -0.5747 -2.0414 C 0 0 0 0 0 0 2.4792 -0.7078 -0.7093 C 0 0 0 0 0 0 2.3781 0.6221 0.0123 C 0 0 0 0 0 0 1.2350 1.2621 0.3171 C 0 0 0 0 0 0 1.0914 2.5902 1.0308 C 0 0 1 0 0 0 1.8175 3.7351 0.3108 C 0 0 0 0 0 0 1.2280 4.1978 -1.0227 C 0 0 0 0 0 0 2.8765 4.2223 0.8304 N 0 0 0 0 0 0 3.5798 5.3138 0.1791 C 0 0 0 0 0 0 4.7399 5.7933 1.0614 C 0 0 0 0 0 0 5.4618 6.9613 0.4591 C 0 0 0 0 0 0 5.4076 8.2897 0.8209 C 0 0 0 0 0 0 6.2602 8.9472 -0.0524 N 0 0 0 0 0 0 6.4644 9.9356 -0.0715 H 0 0 0 0 0 0 6.7747 8.0294 -0.8742 C 0 0 0 0 0 0 6.3326 6.8047 -0.6223 N 0 0 0 0 0 0 -0.4289 2.7895 1.0954 C 0 0 0 0 0 0 -0.9676 3.7500 1.6462 O 0 0 0 0 0 0 -1.0195 1.7398 0.4857 N 0 0 0 0 0 0 -0.0493 0.8524 0.0418 N 0 0 0 0 0 0 -0.3092 -0.0078 -0.4199 H 0 0 0 0 0 0 -2.3971 1.4642 0.2536 C 0 0 0 0 0 0 -3.3492 2.3927 0.4055 N 0 0 0 0 0 0 -4.5920 1.8519 0.1029 C 0 0 0 0 0 0 -5.8352 2.5162 0.1581 C 0 0 0 0 0 0 -7.0341 1.8576 -0.1788 C 0 0 0 0 0 0 -7.0071 0.5089 -0.5825 C 0 0 0 0 0 0 -5.7820 -0.1815 -0.6490 C 0 0 0 0 0 0 -4.5904 0.4862 -0.3092 C 0 0 0 0 0 0 -2.9403 -0.1282 -0.3059 S 0 0 0 0 0 0 3.3025 -1.5395 -2.5434 H 0 0 0 0 0 0 2.7094 0.1104 -2.7156 H 0 0 0 0 0 0 4.2372 -0.1972 -1.8923 H 0 0 0 0 0 0 3.0057 -1.4084 -0.0601 H 0 0 0 0 0 0 1.4899 -1.1304 -0.8826 H 0 0 0 0 0 0 3.3185 1.0786 0.2943 H 0 0 0 0 0 0 0.7084 5.1471 -0.8918 H 0 0 0 0 0 0 2.0059 4.3224 -1.7750 H 0 0 0 0 0 0 0.5188 3.4734 -1.4217 H 0 0 0 0 0 0 1.4706 2.4951 2.0491 H 0 0 0 0 0 0 3.9846 4.9963 -0.7840 H 0 0 0 0 0 0 2.9076 6.1536 -0.0094 H 0 0 0 0 0 0 4.3594 6.0616 2.0474 H 0 0 0 0 0 0 5.4382 4.9713 1.2223 H 0 0 0 0 0 0 4.8523 8.7935 1.5997 H 0 0 0 0 0 0 7.4773 8.2570 -1.6632 H 0 0 0 0 0 0 -5.8509 3.5497 0.4690 H 0 0 0 0 0 0 -7.9744 2.3888 -0.1267 H 0 0 0 0 0 0 -7.9297 0.0054 -0.8404 H 0 0 0 0 0 0 -5.7521 -1.2164 -0.9571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 40 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03869134 > 5_S_17_6_4_40 > 39.3196 > 8.58521e-05 > 1 > 5_S_17_6_4_40 > 5_S_17_6_4_40 > ZINC03869134-4755 $$$$ ZINC03869134 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.7487 0.5387 -0.0173 C 0 0 0 0 0 0 4.5468 -0.2288 0.5439 C 0 0 0 0 0 0 3.6475 0.6601 1.3806 C 0 0 0 0 0 0 2.3542 0.9235 1.1205 C 0 0 0 0 0 0 1.4131 1.8031 1.9268 C 0 0 1 0 0 0 1.7716 3.2848 1.8986 C 0 0 0 0 0 0 1.2884 4.1270 3.0558 C 0 0 0 0 0 0 2.8794 5.1721 0.6570 C 0 0 0 0 0 0 1.8365 6.0043 -0.1269 C 0 0 0 0 0 0 2.2592 7.4242 -0.4146 C 0 0 0 0 0 0 3.4106 8.1368 -0.1490 C 0 0 0 0 0 0 3.2307 9.4015 -0.6545 N 0 0 0 0 0 0 3.9107 10.1596 -0.6136 H 0 0 0 0 0 0 2.0237 9.5039 -1.2195 C 0 0 0 0 0 0 0.0636 1.5898 1.2260 C 0 0 0 0 0 0 -0.9637 2.1822 1.5516 O 0 0 0 0 0 0 0.2589 0.7780 0.1738 N 0 0 0 0 0 0 1.5997 0.4409 0.0757 N 0 0 0 0 0 0 1.8407 -0.3449 -0.5253 H 0 0 0 0 0 0 -0.6808 0.2195 -0.7322 C 0 0 0 0 0 0 -0.2121 -0.5606 -1.7162 N 0 0 0 0 0 0 -1.2800 -1.0247 -2.4843 C 0 0 0 0 0 0 -1.1992 -1.8761 -3.6055 C 0 0 0 0 0 0 -2.3561 -2.2743 -4.3047 C 0 0 0 0 0 0 -3.6214 -1.8184 -3.8898 C 0 0 0 0 0 0 -3.7348 -0.9664 -2.7756 C 0 0 0 0 0 0 -2.5741 -0.5746 -2.0832 C 0 0 0 0 0 0 -2.4313 0.4714 -0.6728 S 0 0 0 0 0 0 6.3944 -0.1282 -0.5913 H 0 0 0 0 0 0 5.4386 1.3440 -0.6829 H 0 0 0 0 0 0 6.3568 0.9681 0.7800 H 0 0 0 0 0 0 4.8988 -1.0489 1.1724 H 0 0 0 0 0 0 3.9935 -0.6906 -0.2745 H 0 0 0 0 0 0 4.1134 1.0925 2.2568 H 0 0 0 0 0 0 1.7691 3.8035 3.9806 H 0 0 0 0 0 0 1.4764 5.1913 2.9322 H 0 0 0 0 0 0 0.2115 4.0038 3.1857 H 0 0 0 0 0 0 1.3618 1.4363 2.9538 H 0 0 0 0 0 0 3.1127 5.6291 1.6192 H 0 0 0 0 0 0 3.8192 5.1132 0.1053 H 0 0 0 0 0 0 1.6176 5.5125 -1.0762 H 0 0 0 0 0 0 0.8981 6.0297 0.4297 H 0 0 0 0 0 0 4.3369 7.8629 0.3478 H 0 0 0 0 0 0 1.6083 10.3800 -1.6988 H 0 0 0 0 0 0 -0.2344 -2.2351 -3.9292 H 0 0 0 0 0 0 -2.2745 -2.9331 -5.1591 H 0 0 0 0 0 0 -4.5083 -2.1309 -4.4276 H 0 0 0 0 0 0 -4.7065 -0.6207 -2.4515 H 0 0 0 0 0 0 2.4507 3.7687 0.8926 N 0 3 0 0 0 0 2.7600 3.0963 0.1844 H 0 0 0 0 0 0 1.4337 8.3093 -1.0764 N 0 3 0 0 0 0 0.4980 8.1055 -1.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 38 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 44 1 0 0 0 14 51 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03869134 > 5_S_15_6_4_38 > 172.145 > 0.000110005 > 1 > 5_S_15_6_4_38 > 5_S_15_6_4_38 > ZINC03869134-4756 $$$$ ZINC03869134 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.2060 0.2023 -0.6310 C 0 0 0 0 0 0 4.1367 -0.3669 0.3078 C 0 0 0 0 0 0 3.4283 0.7266 1.0830 C 0 0 0 0 0 0 2.1144 1.0076 1.0114 C 0 0 0 0 0 0 1.3659 2.0938 1.7667 C 0 0 1 0 0 0 1.7245 3.5152 1.3470 C 0 0 0 0 0 0 1.1867 4.6555 2.1788 C 0 0 0 0 0 0 2.7381 5.0116 -0.3855 C 0 0 0 0 0 0 4.1167 5.5797 -0.0223 C 0 0 0 0 0 0 4.4198 6.8029 -0.8244 C 0 0 0 0 0 0 4.6085 8.1044 -0.4146 C 0 0 0 0 0 0 4.8836 8.8160 -1.5732 N 0 0 0 0 0 0 5.0891 9.8037 -1.6483 H 0 0 0 0 0 0 4.8526 7.9539 -2.5924 C 0 0 0 0 0 0 4.5713 6.7140 -2.2069 N 0 0 0 0 0 0 -0.0964 1.8012 1.4109 C 0 0 0 0 0 0 -1.0347 2.4212 1.9092 O 0 0 0 0 0 0 -0.1260 0.8009 0.5081 N 0 0 0 0 0 0 1.1652 0.3579 0.2552 N 0 0 0 0 0 0 1.3047 -0.5359 -0.2038 H 0 0 0 0 0 0 -1.2335 0.2034 -0.1548 C 0 0 0 0 0 0 -2.4103 0.8281 -0.2581 N 0 0 0 0 0 0 -3.3073 0.0303 -0.9618 C 0 0 0 0 0 0 -4.6519 0.3345 -1.2582 C 0 0 0 0 0 0 -5.4604 -0.5592 -1.9879 C 0 0 0 0 0 0 -4.9283 -1.7820 -2.4389 C 0 0 0 0 0 0 -3.5891 -2.1140 -2.1609 C 0 0 0 0 0 0 -2.7902 -1.2148 -1.4299 C 0 0 0 0 0 0 -1.1030 -1.3733 -0.9495 S 0 0 0 0 0 0 5.7220 -0.6015 -1.1586 H 0 0 0 0 0 0 4.7724 0.8600 -1.3846 H 0 0 0 0 0 0 5.9619 0.7659 -0.0825 H 0 0 0 0 0 0 4.6024 -1.0477 1.0225 H 0 0 0 0 0 0 3.4285 -0.9652 -0.2658 H 0 0 0 0 0 0 4.0598 1.3093 1.7417 H 0 0 0 0 0 0 1.2636 4.4141 3.2400 H 0 0 0 0 0 0 1.7308 5.5866 2.0248 H 0 0 0 0 0 0 0.1333 4.8302 1.9535 H 0 0 0 0 0 0 1.5156 1.9643 2.8398 H 0 0 0 0 0 0 2.6807 4.8176 -1.4583 H 0 0 0 0 0 0 1.9438 5.7233 -0.1584 H 0 0 0 0 0 0 4.1593 5.8087 1.0427 H 0 0 0 0 0 0 4.8882 4.8307 -0.2044 H 0 0 0 0 0 0 4.5865 8.5691 0.5623 H 0 0 0 0 0 0 5.0375 8.2333 -3.6206 H 0 0 0 0 0 0 -5.0624 1.2707 -0.9115 H 0 0 0 0 0 0 -6.4904 -0.3067 -2.2012 H 0 0 0 0 0 0 -5.5535 -2.4665 -2.9987 H 0 0 0 0 0 0 -3.1783 -3.0526 -2.5046 H 0 0 0 0 0 0 2.4515 3.7210 0.2838 N 0 3 0 0 0 0 2.7947 2.9073 -0.2290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 16 1 0 0 0 5 39 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 50 2 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03869134 > 5_S_16_6_4_39 > 77.0859 > 6.96453e-05 > 1 > 5_S_16_6_4_39 > 5_S_16_6_4_39 > ZINC03869134-4757 $$$$ ZINC03869135 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3232 11.4826 1.3292 C 0 0 0 0 0 0 3.7307 10.4628 0.2607 C 0 0 0 0 0 0 4.6586 9.4014 0.8198 C 0 0 0 0 0 0 4.3980 8.0829 0.8703 C 0 0 0 0 0 0 5.2949 6.9928 1.4192 C 0 0 2 0 0 0 6.6418 6.8959 0.6900 C 0 0 0 0 0 0 6.5920 6.5668 -0.8032 C 0 0 0 0 0 0 7.7169 7.1270 1.3407 N 0 0 0 0 0 0 9.0264 7.0392 0.7103 C 0 0 0 0 0 0 9.6025 5.6167 0.8195 C 0 0 0 0 0 0 10.9687 5.5158 0.2117 C 0 0 0 0 0 0 12.1911 5.4240 0.8404 C 0 0 0 0 0 0 13.1276 5.3532 -0.1794 N 0 0 0 0 0 0 14.1289 5.2745 -0.0786 H 0 0 0 0 0 0 12.4626 5.4033 -1.3360 C 0 0 0 0 0 0 11.1501 5.5041 -1.1736 N 0 0 0 0 0 0 4.4442 5.7260 1.2593 C 0 0 0 0 0 0 4.7995 4.6123 1.6460 O 0 0 0 0 0 0 3.2776 6.0716 0.6739 N 0 0 0 0 0 0 3.2565 7.4411 0.4480 N 0 0 0 0 0 0 2.4227 7.8918 0.0983 H 0 0 0 0 0 0 2.1666 5.2688 0.2874 C 0 0 0 0 0 0 2.2280 3.9325 0.2437 N 0 0 0 0 0 0 1.0095 3.4145 -0.1749 C 0 0 0 0 0 0 0.6840 2.0512 -0.3334 C 0 0 0 0 0 0 -0.5932 1.6482 -0.7703 C 0 0 0 0 0 0 -1.5755 2.6144 -1.0602 C 0 0 0 0 0 0 -1.2814 3.9833 -0.9130 C 0 0 0 0 0 0 -0.0021 4.3745 -0.4751 C 0 0 0 0 0 0 0.6281 5.9971 -0.2097 S 0 0 0 0 0 0 2.7909 11.0022 2.1510 H 0 0 0 0 0 0 4.1946 11.9888 1.7463 H 0 0 0 0 0 0 2.6671 12.2459 0.9099 H 0 0 0 0 0 0 4.2465 10.9698 -0.5556 H 0 0 0 0 0 0 2.8398 10.0085 -0.1722 H 0 0 0 0 0 0 5.6068 9.7572 1.2018 H 0 0 0 0 0 0 7.0132 7.3847 -1.3868 H 0 0 0 0 0 0 7.1542 5.6576 -1.0142 H 0 0 0 0 0 0 5.5731 6.4145 -1.1561 H 0 0 0 0 0 0 5.4609 7.1650 2.4834 H 0 0 0 0 0 0 9.0187 7.3621 -0.3318 H 0 0 0 0 0 0 9.7023 7.7318 1.2129 H 0 0 0 0 0 0 9.6400 5.3225 1.8688 H 0 0 0 0 0 0 8.9368 4.9020 0.3362 H 0 0 0 0 0 0 12.4530 5.4027 1.8890 H 0 0 0 0 0 0 12.9404 5.3662 -2.3047 H 0 0 0 0 0 0 1.4403 1.3143 -0.1093 H 0 0 0 0 0 0 -0.8178 0.5965 -0.8825 H 0 0 0 0 0 0 -2.5559 2.3018 -1.3955 H 0 0 0 0 0 0 -2.0290 4.7312 -1.1329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 40 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC03869135 > 5_R_17_6_4_40 > 39.8956 > 9.40717e-05 > 1 > 5_R_17_6_4_40 > 5_R_17_6_4_40 > ZINC03869135-4758 $$$$ ZINC03869135 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9641 9.9172 1.3237 C 0 0 0 0 0 0 1.9700 9.4015 0.2895 C 0 0 0 0 0 0 3.2510 8.9190 0.9431 C 0 0 0 0 0 0 3.7022 7.6508 0.9295 C 0 0 0 0 0 0 4.9454 7.1006 1.6127 C 0 0 2 0 0 0 6.2877 7.4994 0.9722 C 0 0 0 0 0 0 6.3908 8.7545 0.1379 C 0 0 0 0 0 0 8.6619 6.7356 0.5617 C 0 0 0 0 0 0 9.2440 5.3096 0.4184 C 0 0 0 0 0 0 10.6254 5.2532 -0.1855 C 0 0 0 0 0 0 11.5509 6.2221 -0.5143 C 0 0 0 0 0 0 12.6520 5.5755 -1.0212 N 0 0 0 0 0 0 13.5058 6.0251 -1.3488 H 0 0 0 0 0 0 12.4511 4.2540 -1.0193 C 0 0 0 0 0 0 4.7287 5.5829 1.4831 C 0 0 0 0 0 0 5.5518 4.7767 1.9352 O 0 0 0 0 0 0 3.6270 5.3540 0.7462 N 0 0 0 0 0 0 3.0548 6.5632 0.3861 N 0 0 0 0 0 0 2.0941 6.5844 0.0584 H 0 0 0 0 0 0 3.0436 4.1249 0.3316 C 0 0 0 0 0 0 3.7376 2.9814 0.3467 N 0 0 0 0 0 0 2.9300 1.9399 -0.1068 C 0 0 0 0 0 0 3.2922 0.5809 -0.2130 C 0 0 0 0 0 0 2.3831 -0.3813 -0.6965 C 0 0 0 0 0 0 1.0887 0.0078 -1.0888 C 0 0 0 0 0 0 0.6980 1.3565 -0.9961 C 0 0 0 0 0 0 1.6118 2.3095 -0.5092 C 0 0 0 0 0 0 1.3890 4.0423 -0.2904 S 0 0 0 0 0 0 0.6733 9.1344 2.0254 H 0 0 0 0 0 0 1.3712 10.7493 1.8997 H 0 0 0 0 0 0 0.0550 10.2736 0.8369 H 0 0 0 0 0 0 2.2179 10.2033 -0.4077 H 0 0 0 0 0 0 1.5087 8.6133 -0.3058 H 0 0 0 0 0 0 3.8095 9.6825 1.4675 H 0 0 0 0 0 0 6.0360 9.6133 0.7090 H 0 0 0 0 0 0 7.4088 8.9866 -0.1691 H 0 0 0 0 0 0 5.7770 8.6674 -0.7605 H 0 0 0 0 0 0 4.9310 7.3899 2.6650 H 0 0 0 0 0 0 8.5842 7.2079 -0.4178 H 0 0 0 0 0 0 9.3052 7.3499 1.1941 H 0 0 0 0 0 0 9.2831 4.8299 1.3981 H 0 0 0 0 0 0 8.5729 4.7056 -0.1954 H 0 0 0 0 0 0 11.5300 7.3046 -0.4292 H 0 0 0 0 0 0 13.1442 3.4957 -1.3571 H 0 0 0 0 0 0 4.2802 0.2739 0.0913 H 0 0 0 0 0 0 2.6760 -1.4205 -0.7650 H 0 0 0 0 0 0 0.3918 -0.7350 -1.4579 H 0 0 0 0 0 0 -0.2977 1.6556 -1.2932 H 0 0 0 0 0 0 7.3215 6.7319 1.1994 N 0 3 0 0 0 0 7.1117 5.8925 1.7635 H 0 0 0 0 0 0 11.2269 4.0558 -0.5122 N 0 3 0 0 0 0 10.8168 3.1323 -0.3891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 38 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 44 1 0 0 0 14 51 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03869135 > 5_R_15_6_4_38 > 178.202 > 9.15766e-05 > 1 > 5_R_15_6_4_38 > 5_R_15_6_4_38 > ZINC03869135-4759 $$$$ ZINC03869135 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.0571 9.9734 0.9124 C 0 0 0 0 0 0 2.1061 9.3708 -0.0277 C 0 0 0 0 0 0 3.3377 8.9070 0.7268 C 0 0 0 0 0 0 3.7622 7.6327 0.8178 C 0 0 0 0 0 0 4.9541 7.1038 1.6030 C 0 0 2 0 0 0 6.3298 7.4317 1.0013 C 0 0 0 0 0 0 6.5113 8.6550 0.1337 C 0 0 0 0 0 0 8.6778 6.6002 0.6578 C 0 0 0 0 0 0 9.1972 5.1685 0.4737 C 0 0 0 0 0 0 10.5318 5.1660 -0.1996 C 0 0 0 0 0 0 11.7483 4.7121 0.2600 C 0 0 0 0 0 0 12.6372 4.9267 -0.7829 N 0 0 0 0 0 0 13.6220 4.6962 -0.8010 H 0 0 0 0 0 0 11.9526 5.4776 -1.7881 C 0 0 0 0 0 0 10.6686 5.6566 -1.4977 N 0 0 0 0 0 0 4.6991 5.5872 1.5729 C 0 0 0 0 0 0 5.4524 4.7972 2.1516 O 0 0 0 0 0 0 3.6377 5.3314 0.7856 N 0 0 0 0 0 0 3.1227 6.5251 0.3076 N 0 0 0 0 0 0 2.1962 6.5416 -0.1037 H 0 0 0 0 0 0 3.0369 4.0913 0.4291 C 0 0 0 0 0 0 3.6264 2.9214 0.6962 N 0 0 0 0 0 0 2.8302 1.8765 0.2361 C 0 0 0 0 0 0 3.1072 0.4979 0.3417 C 0 0 0 0 0 0 2.2179 -0.4681 -0.1695 C 0 0 0 0 0 0 1.0269 -0.0637 -0.8018 C 0 0 0 0 0 0 0.7224 1.3050 -0.9236 C 0 0 0 0 0 0 1.6170 2.2618 -0.4088 C 0 0 0 0 0 0 1.4873 4.0180 -0.4250 S 0 0 0 0 0 0 0.7114 9.2438 1.6457 H 0 0 0 0 0 0 1.4526 10.8328 1.4554 H 0 0 0 0 0 0 0.1848 10.3148 0.3531 H 0 0 0 0 0 0 2.4123 10.1190 -0.7604 H 0 0 0 0 0 0 1.6613 8.5536 -0.5958 H 0 0 0 0 0 0 3.8848 9.6907 1.2329 H 0 0 0 0 0 0 6.1247 9.5366 0.6450 H 0 0 0 0 0 0 7.5522 8.8736 -0.0981 H 0 0 0 0 0 0 5.9704 8.5389 -0.8068 H 0 0 0 0 0 0 4.8989 7.4695 2.6296 H 0 0 0 0 0 0 8.6385 7.0889 -0.3156 H 0 0 0 0 0 0 9.3497 7.1698 1.3015 H 0 0 0 0 0 0 9.2659 4.6656 1.4389 H 0 0 0 0 0 0 8.4901 4.5911 -0.1238 H 0 0 0 0 0 0 12.0462 4.2584 1.1962 H 0 0 0 0 0 0 12.3945 5.7484 -2.7372 H 0 0 0 0 0 0 4.0188 0.1847 0.8271 H 0 0 0 0 0 0 2.4492 -1.5206 -0.0761 H 0 0 0 0 0 0 0.3458 -0.8092 -1.1930 H 0 0 0 0 0 0 -0.1915 1.6186 -1.4078 H 0 0 0 0 0 0 7.3319 6.6401 1.2768 N 0 3 0 0 0 0 7.1105 5.8120 1.8488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 16 1 0 0 0 5 39 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 50 2 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03869135 > 5_R_16_6_4_39 > 76.4844 > 0.000104428 > 1 > 5_R_16_6_4_39 > 5_R_16_6_4_39 > ZINC03869135-4760 $$$$ ZINC03873225 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.3292 5.7750 -13.1347 C 0 0 0 0 0 0 7.8102 5.9618 -13.0954 C 0 0 0 0 0 0 7.3686 5.9158 -11.7489 O 0 0 0 0 0 0 6.0616 6.0589 -11.4867 C 0 0 0 0 0 0 5.1841 6.2336 -12.3327 O 0 0 0 0 0 0 5.7685 5.9839 -9.9913 C 0 0 0 0 0 0 3.9941 6.1308 -9.6101 S 0 0 0 0 0 0 4.0007 6.0883 -7.8378 C 0 0 0 0 0 0 5.1652 5.8357 -7.2382 N 0 0 0 0 0 0 5.2051 5.7886 -5.9006 C 0 0 0 0 0 0 4.0333 6.0126 -5.1327 C 0 0 0 0 0 0 3.7376 6.0528 -3.7061 C 0 0 0 0 0 0 2.4043 6.3068 -3.4817 C 0 0 0 0 0 0 1.4555 6.5184 -4.9231 S 0 0 0 0 0 0 2.8713 6.2634 -5.9283 C 0 0 0 0 0 0 2.8147 6.3068 -7.2829 N 0 0 0 0 0 0 1.7778 6.4302 -2.1285 C 0 0 0 0 0 0 4.0919 6.3946 -1.2435 C 0 0 0 0 0 0 4.6856 5.8481 -2.5597 C 0 0 0 0 0 0 2.1784 6.1819 0.3155 C 0 0 0 0 0 0 0.8881 5.4256 0.5649 C 0 0 0 0 0 0 0.9238 4.0431 0.8519 C 0 0 0 0 0 0 -0.2754 3.3348 1.0588 C 0 0 0 0 0 0 -1.5117 4.0034 0.9833 C 0 0 0 0 0 0 -1.5508 5.3829 0.7069 C 0 0 0 0 0 0 -0.3540 6.0950 0.4999 C 0 0 0 0 0 0 6.4015 5.5239 -5.3669 N 0 0 0 0 0 0 9.8360 6.5612 -12.5749 H 0 0 0 0 0 0 9.6179 4.8151 -12.7063 H 0 0 0 0 0 0 9.6958 5.8063 -14.1608 H 0 0 0 0 0 0 7.3193 5.1775 -13.6738 H 0 0 0 0 0 0 7.5369 6.9187 -13.5429 H 0 0 0 0 0 0 6.3107 6.7830 -9.4868 H 0 0 0 0 0 0 6.1421 5.0364 -9.6042 H 0 0 0 0 0 0 0.8391 5.8736 -2.1133 H 0 0 0 0 0 0 1.5264 7.4766 -1.9463 H 0 0 0 0 0 0 4.1091 7.4866 -1.2531 H 0 0 0 0 0 0 4.7214 6.0796 -0.4093 H 0 0 0 0 0 0 5.6382 6.3442 -2.7546 H 0 0 0 0 0 0 4.9131 4.7858 -2.4540 H 0 0 0 0 0 0 2.0312 7.2510 0.4817 H 0 0 0 0 0 0 2.9090 5.8518 1.0564 H 0 0 0 0 0 0 1.8609 3.5093 0.9275 H 0 0 0 0 0 0 -0.2528 2.2769 1.2841 H 0 0 0 0 0 0 -2.4319 3.4590 1.1479 H 0 0 0 0 0 0 -2.5037 5.8930 0.6616 H 0 0 0 0 0 0 -0.4088 7.1559 0.2979 H 0 0 0 0 0 0 6.5026 5.2266 -4.4126 H 0 0 0 0 0 0 7.1523 5.2772 -5.9968 H 0 0 0 0 0 0 2.6876 5.9327 -1.0561 N 0 3 1 0 0 0 2.7025 4.9290 -1.1685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 50 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03873225 > 50_S_17_20_18_51 > -41.6805 > 8.45178e-05 > 1 > 50_S_17_20_18_51 > 50_S_17_20_18_51 > ZINC03873225-4761 $$$$ ZINC03873715 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1360 2.3868 -3.5133 C 0 0 0 0 0 0 1.2670 2.1706 -2.9259 C 0 0 0 0 0 0 1.9845 3.4474 -2.7513 N 0 0 0 0 0 0 1.9419 4.2340 -1.6057 C 0 0 0 0 0 0 1.3268 4.0396 -0.4172 C 0 0 0 0 0 0 0.5127 2.9707 0.0670 C 0 0 0 0 0 0 -0.8321 2.7465 -0.0370 C 0 0 0 0 0 0 -1.1367 1.5687 0.6991 C 0 0 0 0 0 0 0.0255 1.1248 1.2631 C 0 0 0 0 0 0 1.0436 1.9854 0.8924 N 0 0 0 0 0 0 2.3872 1.8562 1.3044 C 0 0 0 0 0 0 3.4014 1.5984 0.3561 C 0 0 0 0 0 0 4.7416 1.4744 0.7746 C 0 0 0 0 0 0 5.0604 1.6081 2.1397 C 0 0 0 0 0 0 4.0523 1.8539 3.0927 C 0 0 0 0 0 0 2.7119 1.9779 2.6725 C 0 0 0 0 0 0 6.7653 1.4328 2.6585 S 0 0 0 0 0 0 7.5874 2.4423 1.9809 O 0 0 0 0 0 0 6.7970 1.2689 4.1173 O 0 0 0 0 0 0 7.2048 -0.0732 2.0064 N 0 0 0 0 0 0 2.7405 5.3972 -1.8837 C 0 0 0 0 0 0 2.9754 6.3585 -1.1503 O 0 0 0 0 0 0 3.1915 5.2127 -3.1346 N 0 0 0 0 0 0 2.7580 4.0470 -3.7006 C 0 0 0 0 0 0 3.0987 3.4738 -5.2396 S 0 0 0 0 0 0 4.0682 6.1930 -3.8062 C 0 0 0 0 0 0 3.2686 7.2339 -4.6091 C 0 0 0 0 0 0 -0.7316 3.0579 -2.8953 H 0 0 0 0 0 0 -0.0875 2.8129 -4.5160 H 0 0 0 0 0 0 -0.6737 1.4410 -3.5857 H 0 0 0 0 0 0 1.8276 1.4898 -3.5680 H 0 0 0 0 0 0 1.1929 1.6310 -1.9853 H 0 0 0 0 0 0 1.4586 4.8216 0.3192 H 0 0 0 0 0 0 -1.5271 3.3647 -0.5868 H 0 0 0 0 0 0 -2.1062 1.1055 0.8155 H 0 0 0 0 0 0 0.2229 0.2746 1.9006 H 0 0 0 0 0 0 3.1537 1.4943 -0.6897 H 0 0 0 0 0 0 5.5305 1.2793 0.0623 H 0 0 0 0 0 0 4.3125 1.9503 4.1371 H 0 0 0 0 0 0 1.9344 2.1740 3.3970 H 0 0 0 0 0 0 6.8022 -0.8070 2.5849 H 0 0 0 0 0 0 8.2208 -0.1329 2.0119 H 0 0 0 0 0 0 4.6770 6.7120 -3.0631 H 0 0 0 0 0 0 4.7930 5.6978 -4.4537 H 0 0 0 0 0 0 2.6823 6.7672 -5.4015 H 0 0 0 0 0 0 2.5856 7.7927 -3.9680 H 0 0 0 0 0 0 3.9383 7.9543 -5.0800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03873715 > 25.098 > 4.67332e-05 > 1 > ZINC03873715-4762 $$$$ ZINC03873756 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.8357 5.9461 -13.0681 C 0 0 0 0 0 0 7.3942 5.9020 -11.7218 O 0 0 0 0 0 0 6.0883 6.0478 -11.4634 C 0 0 0 0 0 0 5.2141 6.2231 -12.3126 O 0 0 0 0 0 0 5.7900 5.9751 -9.9687 C 0 0 0 0 0 0 4.0148 6.1268 -9.5936 S 0 0 0 0 0 0 4.0151 6.0848 -7.8212 C 0 0 0 0 0 0 5.1773 5.8314 -7.2175 N 0 0 0 0 0 0 5.2126 5.7848 -5.8797 C 0 0 0 0 0 0 4.0383 6.0101 -5.1160 C 0 0 0 0 0 0 3.7377 6.0510 -3.6904 C 0 0 0 0 0 0 2.4038 6.3063 -3.4708 C 0 0 0 0 0 0 1.4602 6.5182 -4.9155 S 0 0 0 0 0 0 2.8793 6.2617 -5.9157 C 0 0 0 0 0 0 2.8274 6.3046 -7.2705 N 0 0 0 0 0 0 1.7727 6.4306 -2.1198 C 0 0 0 0 0 0 4.0836 6.3931 -1.2266 C 0 0 0 0 0 0 4.6814 5.8459 -2.5407 C 0 0 0 0 0 0 2.1645 6.1824 0.3256 C 0 0 0 0 0 0 0.8727 5.4272 0.5707 C 0 0 0 0 0 0 0.9061 4.0448 0.8580 C 0 0 0 0 0 0 -0.2945 3.3376 1.0609 C 0 0 0 0 0 0 -1.5298 4.0073 0.9810 C 0 0 0 0 0 0 -1.5668 5.3868 0.7042 C 0 0 0 0 0 0 -0.3686 6.0978 0.5012 C 0 0 0 0 0 0 6.4068 5.5193 -5.3418 N 0 0 0 0 0 0 7.3704 5.1537 -13.6560 H 0 0 0 0 0 0 7.5923 6.9060 -13.5258 H 0 0 0 0 0 0 8.9164 5.8125 -13.1109 H 0 0 0 0 0 0 6.3323 6.7736 -9.4631 H 0 0 0 0 0 0 6.1599 5.0272 -9.5792 H 0 0 0 0 0 0 0.8334 5.8748 -2.1077 H 0 0 0 0 0 0 1.5216 7.4773 -1.9387 H 0 0 0 0 0 0 4.1018 7.4851 -1.2363 H 0 0 0 0 0 0 4.7099 6.0777 -0.3902 H 0 0 0 0 0 0 5.6352 6.3412 -2.7323 H 0 0 0 0 0 0 4.9077 4.7834 -2.4339 H 0 0 0 0 0 0 2.0176 7.2517 0.4912 H 0 0 0 0 0 0 2.8922 5.8518 1.0692 H 0 0 0 0 0 0 1.8424 3.5102 0.9370 H 0 0 0 0 0 0 -0.2736 2.2798 1.2864 H 0 0 0 0 0 0 -2.4511 3.4638 1.1425 H 0 0 0 0 0 0 -2.5191 5.8977 0.6555 H 0 0 0 0 0 0 -0.4218 7.1587 0.2989 H 0 0 0 0 0 0 6.5051 5.2245 -4.3864 H 0 0 0 0 0 0 7.1602 5.2724 -5.9686 H 0 0 0 0 0 0 2.6783 5.9325 -1.0440 N 0 3 1 0 0 0 2.6927 4.9287 -1.1562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 47 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03873756 > 47_S_16_19_17_48 > -41.9671 > 0.000146975 > 1 > 47_S_16_19_17_48 > 47_S_16_19_17_48 > ZINC03873756-4763 $$$$ ZINC03889259 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.4229 -1.6040 0.2101 C 0 0 0 0 0 0 -7.2401 -0.6610 0.1346 C 0 0 0 0 0 0 -7.4487 0.7309 0.0817 C 0 0 0 0 0 0 -6.3466 1.6027 0.0143 C 0 0 0 0 0 0 -5.0300 1.1082 -0.0004 C 0 0 0 0 0 0 -4.8288 -0.2897 0.0554 C 0 0 0 0 0 0 -5.9282 -1.1740 0.1234 C 0 0 0 0 0 0 -3.4895 -0.7267 0.0389 C 0 0 0 0 0 0 -2.4665 0.1437 -0.0263 N 0 0 0 0 0 0 -2.7689 1.4312 -0.0761 C 0 0 0 0 0 0 -3.9899 1.9565 -0.0650 N 0 0 0 0 0 0 -1.6685 2.2620 -0.1420 N 0 0 0 0 0 0 -1.4661 3.6367 -0.2187 C 0 0 0 0 0 0 -0.2915 4.1800 -0.2682 N 0 0 0 0 0 0 -3.5141 3.9730 -0.1952 H 0 0 0 0 0 0 -0.1708 5.5739 -0.3600 C 0 0 0 0 0 0 -1.2670 6.3685 -0.3705 C 0 0 0 0 0 0 -2.6010 5.7808 -0.3076 C 0 0 0 0 0 0 -3.6455 6.4283 -0.3101 O 0 0 0 0 0 0 -2.6131 4.4352 -0.2383 N 0 0 0 0 0 0 1.2293 6.1482 -0.4132 C 0 0 0 0 0 0 1.7274 6.5438 -2.1126 S 0 0 0 0 0 0 3.2939 7.3586 -2.0568 C 0 0 0 0 0 0 4.0869 7.3559 -0.8889 C 0 0 0 0 0 0 5.3321 8.0158 -0.8829 C 0 0 0 0 0 0 5.7876 8.6765 -2.0400 C 0 0 0 0 0 0 4.9988 8.6770 -3.2061 C 0 0 0 0 0 0 3.7539 8.0175 -3.2139 C 0 0 0 0 0 0 7.3117 9.4828 -2.0287 Cl 0 0 0 0 0 0 -3.1062 -2.1938 0.0927 C 0 0 0 0 0 0 -8.6509 -1.8397 1.2499 H 0 0 0 0 0 0 -9.3093 -1.1580 -0.2424 H 0 0 0 0 0 0 -8.2126 -2.5358 -0.3159 H 0 0 0 0 0 0 -8.4508 1.1353 0.0929 H 0 0 0 0 0 0 -6.5027 2.6697 -0.0274 H 0 0 0 0 0 0 -5.7783 -2.2424 0.1676 H 0 0 0 0 0 0 -0.8355 1.6984 -0.1422 H 0 0 0 0 0 0 -1.1666 7.4413 -0.4373 H 0 0 0 0 0 0 1.2749 7.0504 0.1977 H 0 0 0 0 0 0 1.9321 5.4309 0.0118 H 0 0 0 0 0 0 3.7606 6.8507 0.0060 H 0 0 0 0 0 0 5.9408 8.0146 0.0092 H 0 0 0 0 0 0 5.3491 9.1826 -4.0938 H 0 0 0 0 0 0 3.1490 8.0173 -4.1089 H 0 0 0 0 0 0 -3.4787 -2.6498 1.0098 H 0 0 0 0 0 0 -3.5266 -2.7270 -0.7599 H 0 0 0 0 0 0 -2.0235 -2.3233 0.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 38 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03889259 > -122.538 > 0.000116882 > 1 > ZINC03889259-4764 $$$$ ZINC03889315 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.3756 6.6301 6.7977 C 0 0 0 0 0 0 -4.1528 5.4643 6.5686 O 0 0 0 0 0 0 -4.6858 5.2680 5.3112 C 0 0 0 0 0 0 -4.5898 6.2113 4.2627 C 0 0 0 0 0 0 -5.1672 5.9420 3.0102 C 0 0 0 0 0 0 -5.8297 4.7195 2.7587 C 0 0 0 0 0 0 -5.9367 3.7709 3.8054 C 0 0 0 0 0 0 -5.3778 4.0576 5.0790 C 0 0 0 0 0 0 -5.5065 3.1597 6.1074 O 0 0 0 0 0 0 -6.5934 3.4529 6.9692 C 0 0 0 0 0 0 -6.6147 2.5953 3.5638 O 0 0 0 0 0 0 -5.9282 1.3989 3.9059 C 0 0 0 0 0 0 -6.4302 4.4234 1.4277 C 0 0 0 0 0 0 -5.9890 4.6941 0.2612 N 0 0 0 0 0 0 -4.7226 5.2525 0.0582 N 0 0 0 0 0 0 -3.4736 4.7550 0.2759 C 0 0 0 0 0 0 -2.5274 5.6612 -0.0172 N 0 0 0 0 0 0 -3.1771 6.7783 -0.4942 N 0 0 0 0 0 0 -4.4711 6.4753 -0.4432 C 0 0 0 0 0 0 -5.7781 7.6222 -0.9465 S 0 0 0 0 0 0 -3.0906 3.4153 0.7749 C 0 0 0 0 0 0 -1.7745 2.9874 1.1299 C 0 0 0 0 0 0 -1.9147 1.6879 1.5273 C 0 0 0 0 0 0 -3.2519 1.3941 1.4093 N 0 0 0 0 0 0 -3.6746 0.5042 1.6336 H 0 0 0 0 0 0 -3.9763 2.4371 0.9618 N 0 0 0 0 0 0 -0.9369 0.7143 2.0094 C 0 0 0 0 0 0 0.3104 1.1540 2.5054 C 0 0 0 0 0 0 1.2643 0.2323 2.9798 C 0 0 0 0 0 0 0.9810 -1.1458 2.9613 C 0 0 0 0 0 0 -0.2561 -1.5986 2.4666 C 0 0 0 0 0 0 -1.2083 -0.6738 1.9940 C 0 0 0 0 0 0 -2.5207 6.6799 6.1218 H 0 0 0 0 0 0 -3.9748 7.5353 6.6923 H 0 0 0 0 0 0 -2.9887 6.6088 7.8164 H 0 0 0 0 0 0 -4.0861 7.1565 4.3945 H 0 0 0 0 0 0 -5.0981 6.6948 2.2399 H 0 0 0 0 0 0 -6.6603 2.6899 7.7444 H 0 0 0 0 0 0 -6.4672 4.4187 7.4601 H 0 0 0 0 0 0 -7.5374 3.4597 6.4222 H 0 0 0 0 0 0 -6.2190 1.0548 4.8984 H 0 0 0 0 0 0 -6.1952 0.6170 3.1955 H 0 0 0 0 0 0 -4.8433 1.5153 3.8770 H 0 0 0 0 0 0 -7.3820 3.8886 1.4839 H 0 0 0 0 0 0 -4.9339 8.5289 -1.4443 H 0 0 0 0 0 0 -0.8671 3.5701 1.0824 H 0 0 0 0 0 0 0.5395 2.2094 2.5292 H 0 0 0 0 0 0 2.2133 0.5844 3.3579 H 0 0 0 0 0 0 1.7127 -1.8541 3.3236 H 0 0 0 0 0 0 -0.4733 -2.6569 2.4464 H 0 0 0 0 0 0 -2.1447 -1.0460 1.6075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03889315 > 69.9939 > 6.76089e-05 > 1 > ZINC03889315-4765 $$$$ ZINC03889364 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6047 0.2455 2.7345 C 0 0 0 0 0 0 0.5430 0.6425 1.8782 O 0 0 0 0 0 0 0.1303 1.9589 1.9244 C 0 0 0 0 0 0 0.6720 2.9375 2.7920 C 0 0 0 0 0 0 0.1750 4.2533 2.7721 C 0 0 0 0 0 0 -0.8574 4.6053 1.8832 C 0 0 0 0 0 0 -1.3959 3.6507 0.9883 C 0 0 0 0 0 0 -0.9025 2.3231 1.0366 C 0 0 0 0 0 0 -1.3899 1.3392 0.2257 O 0 0 0 0 0 0 -2.4788 4.0107 0.0416 C 0 0 0 0 0 0 -2.5469 5.0773 -0.6836 N 0 0 0 0 0 0 -1.4985 5.9389 -0.7031 N 0 0 0 0 0 0 -1.4237 7.0816 -1.3929 C 0 0 0 0 0 0 -2.2862 7.5096 -2.1611 O 0 0 0 0 0 0 -0.1274 7.8030 -1.1582 C 0 0 0 0 0 0 0.2878 8.8763 -1.9969 C 0 0 0 0 0 0 1.5009 9.2431 -1.4870 C 0 0 0 0 0 0 1.7558 8.4266 -0.4041 N 0 0 0 0 0 0 0.7529 7.5463 -0.1943 N 0 0 0 0 0 0 2.9112 8.4200 0.4752 C 0 0 0 0 0 0 3.8173 7.2324 0.1943 C 0 0 0 0 0 0 4.9720 7.3861 -0.6028 C 0 0 0 0 0 0 5.8057 6.2797 -0.8601 C 0 0 0 0 0 0 5.4883 5.0170 -0.3219 C 0 0 0 0 0 0 4.3368 4.8595 0.4724 C 0 0 0 0 0 0 3.5042 5.9644 0.7301 C 0 0 0 0 0 0 3.9082 3.1553 1.2009 Br 0 0 0 0 0 0 1.3385 0.3711 3.7848 H 0 0 0 0 0 0 1.8209 -0.8106 2.5742 H 0 0 0 0 0 0 2.5183 0.8027 2.5246 H 0 0 0 0 0 0 1.4679 2.7032 3.4824 H 0 0 0 0 0 0 0.5839 4.9943 3.4440 H 0 0 0 0 0 0 -1.2405 5.6160 1.9009 H 0 0 0 0 0 0 -0.9013 0.5454 0.4013 H 0 0 0 0 0 0 -3.2881 3.2867 -0.0598 H 0 0 0 0 0 0 -0.6923 5.7025 -0.1407 H 0 0 0 0 0 0 -0.2355 9.2916 -2.8461 H 0 0 0 0 0 0 2.1956 10.0082 -1.8018 H 0 0 0 0 0 0 3.4589 9.3548 0.3518 H 0 0 0 0 0 0 2.5659 8.3895 1.5096 H 0 0 0 0 0 0 5.2216 8.3500 -1.0233 H 0 0 0 0 0 0 6.6881 6.3978 -1.4722 H 0 0 0 0 0 0 6.1245 4.1668 -0.5186 H 0 0 0 0 0 0 2.6153 5.8342 1.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03889364 > 37.9211 > 0.000120588 > 1 > ZINC03889364-4766 $$$$ ZINC03889365 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0793 5.4409 -2.4737 C 0 0 0 0 0 0 -1.7346 5.8662 -1.2874 O 0 0 0 0 0 0 -1.4857 5.1777 -0.1210 C 0 0 0 0 0 0 -0.6242 4.0597 -0.0244 C 0 0 0 0 0 0 -0.4401 3.4120 1.2106 C 0 0 0 0 0 0 -1.0990 3.8751 2.3666 C 0 0 0 0 0 0 -1.9462 5.0095 2.2944 C 0 0 0 0 0 0 -2.1421 5.6324 1.0387 C 0 0 0 0 0 0 -2.6374 5.5046 3.5101 C 0 0 0 0 0 0 -2.7636 6.7348 3.8828 N 0 0 0 0 0 0 -2.1508 7.7156 3.1730 N 0 0 0 0 0 0 -2.1510 9.0221 3.4574 C 0 0 0 0 0 0 -2.6718 9.5386 4.4470 O 0 0 0 0 0 0 -1.3917 9.8200 2.4368 C 0 0 0 0 0 0 -1.0032 11.1684 2.6783 C 0 0 0 0 0 0 -0.3224 11.5221 1.5472 C 0 0 0 0 0 0 -0.3330 10.4312 0.7015 N 0 0 0 0 0 0 -0.9986 9.3887 1.2429 N 0 0 0 0 0 0 0.2441 10.3007 -0.6253 C 0 0 0 0 0 0 1.4313 9.3501 -0.6312 C 0 0 0 0 0 0 1.2180 7.9550 -0.6503 C 0 0 0 0 0 0 2.3117 7.0679 -0.6498 C 0 0 0 0 0 0 3.6260 7.5743 -0.6349 C 0 0 0 0 0 0 3.8442 8.9653 -0.6172 C 0 0 0 0 0 0 2.7502 9.8520 -0.6149 C 0 0 0 0 0 0 5.6191 9.6488 -0.5961 Br 0 0 0 0 0 0 -0.8955 3.2150 3.5468 O 0 0 0 0 0 0 -1.3732 6.0901 -3.2984 H 0 0 0 0 0 0 -1.3601 4.4212 -2.7405 H 0 0 0 0 0 0 0.0052 5.5045 -2.3760 H 0 0 0 0 0 0 -0.1006 3.6728 -0.8851 H 0 0 0 0 0 0 0.2134 2.5536 1.2583 H 0 0 0 0 0 0 -2.8161 6.4724 0.9490 H 0 0 0 0 0 0 -3.0617 4.7419 4.1642 H 0 0 0 0 0 0 -1.6445 7.4441 2.3408 H 0 0 0 0 0 0 -1.1959 11.7643 3.5587 H 0 0 0 0 0 0 0.1628 12.4489 1.2777 H 0 0 0 0 0 0 -0.5260 9.9356 -1.3065 H 0 0 0 0 0 0 0.5428 11.2864 -0.9836 H 0 0 0 0 0 0 0.2086 7.5675 -0.6478 H 0 0 0 0 0 0 2.1411 6.0015 -0.6542 H 0 0 0 0 0 0 4.4691 6.8995 -0.6328 H 0 0 0 0 0 0 2.9326 10.9162 -0.5968 H 0 0 0 0 0 0 -0.2836 2.4972 3.4939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03889365 > 38.9042 > 8.90736e-05 > 1 > ZINC03889365-4767 $$$$ ZINC03889429 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2071 5.3366 -2.5408 C 0 0 0 0 0 0 -1.7820 5.8078 -1.3305 O 0 0 0 0 0 0 -1.4365 5.1788 -0.1551 C 0 0 0 0 0 0 -0.4912 4.1303 -0.0614 C 0 0 0 0 0 0 -0.2101 3.5386 1.1834 C 0 0 0 0 0 0 -0.8597 3.9858 2.3509 C 0 0 0 0 0 0 -1.7926 5.0507 2.2797 C 0 0 0 0 0 0 -2.0773 5.6231 1.0175 C 0 0 0 0 0 0 -2.4850 5.5234 3.5026 C 0 0 0 0 0 0 -2.6768 6.7503 3.8569 N 0 0 0 0 0 0 -2.1237 7.7522 3.1272 N 0 0 0 0 0 0 -2.1858 9.0596 3.4017 C 0 0 0 0 0 0 -2.7561 9.5598 4.3724 O 0 0 0 0 0 0 -1.4302 9.8839 2.3997 C 0 0 0 0 0 0 -1.1188 11.2527 2.6385 C 0 0 0 0 0 0 -0.4060 11.6255 1.5334 C 0 0 0 0 0 0 -0.3203 10.5236 0.7062 N 0 0 0 0 0 0 -0.9675 9.4599 1.2290 N 0 0 0 0 0 0 0.3235 10.4066 -0.5919 C 0 0 0 0 0 0 1.4079 9.3385 -0.5910 C 0 0 0 0 0 0 2.7583 9.6874 -0.3743 C 0 0 0 0 0 0 3.7524 8.6884 -0.3607 C 0 0 0 0 0 0 3.4009 7.3396 -0.5606 C 0 0 0 0 0 0 2.0560 6.9882 -0.7780 C 0 0 0 0 0 0 1.0625 7.9855 -0.7965 C 0 0 0 0 0 0 4.7404 5.9894 -0.5340 Br 0 0 0 0 0 0 -0.5648 3.3787 3.5401 O 0 0 0 0 0 0 -1.6034 5.9150 -3.3753 H 0 0 0 0 0 0 -1.4542 4.2892 -2.7190 H 0 0 0 0 0 0 -0.1233 5.4583 -2.5427 H 0 0 0 0 0 0 0.0278 3.7564 -0.9307 H 0 0 0 0 0 0 0.5090 2.7342 1.2291 H 0 0 0 0 0 0 -2.8129 6.4105 0.9343 H 0 0 0 0 0 0 -2.8507 4.7480 4.1766 H 0 0 0 0 0 0 -1.5885 7.4953 2.3083 H 0 0 0 0 0 0 -1.3782 11.8486 3.5015 H 0 0 0 0 0 0 0.0445 12.5720 1.2725 H 0 0 0 0 0 0 -0.4370 10.1645 -1.3355 H 0 0 0 0 0 0 0.7455 11.3725 -0.8710 H 0 0 0 0 0 0 3.0366 10.7181 -0.2097 H 0 0 0 0 0 0 4.7857 8.9529 -0.1911 H 0 0 0 0 0 0 1.7874 5.9529 -0.9219 H 0 0 0 0 0 0 0.0276 7.7119 -0.9457 H 0 0 0 0 0 0 0.1114 2.7212 3.4856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03889429 > 38.4202 > 9.78617e-05 > 1 > ZINC03889429-4768 $$$$ ZINC03889445 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.6526 -5.9217 -1.3195 C 0 0 0 0 0 0 -5.4197 -7.1362 -0.4362 C 0 0 0 0 0 0 -6.5138 -7.9581 -0.0972 C 0 0 0 0 0 0 -6.3255 -9.0909 0.7136 C 0 0 0 0 0 0 -5.0434 -9.4018 1.2000 C 0 0 0 0 0 0 -3.9380 -8.5881 0.8766 C 0 0 0 0 0 0 -4.1223 -7.4599 0.0331 C 0 0 0 0 0 0 -3.0533 -6.5915 -0.3003 N 0 0 0 0 0 0 -1.9945 -6.8926 -1.0698 C 0 0 0 0 0 0 -1.7369 -8.0250 -1.4691 O 0 0 0 0 0 0 -1.0450 -5.7507 -1.4261 C 0 0 0 0 0 0 -1.8551 -4.1209 -1.5330 S 0 0 0 0 0 0 -0.5044 -2.9678 -1.9525 C 0 0 0 0 0 0 -0.5990 -1.6833 -2.0752 N 0 0 0 0 0 0 0.8029 -4.5970 -2.0707 H 0 0 0 0 0 0 0.5250 -0.9086 -2.4027 C 0 0 0 0 0 0 1.7334 -1.5030 -2.5646 C 0 0 0 0 0 0 1.8661 -2.9498 -2.4428 C 0 0 0 0 0 0 2.9152 -3.5695 -2.5887 O 0 0 0 0 0 0 0.7260 -3.5987 -2.1452 N 0 0 0 0 0 0 0.3488 0.5592 -2.4654 C 0 0 0 0 0 0 -0.8828 1.0996 -2.8990 C 0 0 0 0 0 0 -1.0602 2.4946 -2.9830 C 0 0 0 0 0 0 -0.0063 3.3610 -2.6361 C 0 0 0 0 0 0 1.2248 2.8313 -2.2051 C 0 0 0 0 0 0 1.4035 1.4362 -2.1215 C 0 0 0 0 0 0 -2.5816 -8.9455 1.4617 C 0 0 0 0 0 0 -5.0320 -5.9782 -2.2144 H 0 0 0 0 0 0 -6.6926 -5.8554 -1.6401 H 0 0 0 0 0 0 -5.4079 -5.0051 -0.7829 H 0 0 0 0 0 0 -7.5049 -7.7271 -0.4597 H 0 0 0 0 0 0 -7.1665 -9.7200 0.9676 H 0 0 0 0 0 0 -4.9138 -10.2696 1.8303 H 0 0 0 0 0 0 -3.2086 -5.6104 -0.1282 H 0 0 0 0 0 0 -0.5815 -5.9853 -2.3852 H 0 0 0 0 0 0 -0.2570 -5.7216 -0.6732 H 0 0 0 0 0 0 2.6145 -0.9255 -2.7993 H 0 0 0 0 0 0 -1.6967 0.4435 -3.1719 H 0 0 0 0 0 0 -2.0057 2.8983 -3.3147 H 0 0 0 0 0 0 -0.1426 4.4310 -2.6999 H 0 0 0 0 0 0 2.0332 3.4956 -1.9359 H 0 0 0 0 0 0 2.3518 1.0519 -1.7774 H 0 0 0 0 0 0 -2.0332 -8.0532 1.7620 H 0 0 0 0 0 0 -2.6879 -9.5777 2.3432 H 0 0 0 0 0 0 -1.9870 -9.4897 0.7278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 37 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03889445 > -31.0613 > 0.000100029 > 1 > ZINC03889445-4769 $$$$ ZINC03889450 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.9589 2.8494 -2.8529 C 0 0 0 0 0 0 -4.3891 1.7683 -3.5748 O 0 0 0 0 0 0 -3.0584 1.4681 -3.3672 C 0 0 0 0 0 0 -2.2266 2.1713 -2.4645 C 0 0 0 0 0 0 -0.8780 1.7998 -2.2956 C 0 0 0 0 0 0 -0.3454 0.7320 -3.0437 C 0 0 0 0 0 0 -1.1606 0.0098 -3.9476 C 0 0 0 0 0 0 -2.5136 0.3925 -4.1038 C 0 0 0 0 0 0 -3.3275 -0.3011 -4.9615 O 0 0 0 0 0 0 -3.1734 0.0876 -6.3156 C 0 0 0 0 0 0 -0.7114 -1.0619 -4.6913 O 0 0 0 0 0 0 0.5808 -1.5779 -4.4125 C 0 0 0 0 0 0 -0.0424 2.4827 -1.3114 C 0 0 0 0 0 0 1.1838 2.9342 -1.5994 N 0 0 0 0 0 0 1.6601 3.5260 -0.4460 N 0 0 0 0 0 0 0.6894 3.3787 0.4540 C 0 0 0 0 0 0 -0.3780 2.7112 -0.0166 N 0 0 0 0 0 0 -1.5319 2.3549 0.6940 N 0 0 0 0 0 0 -1.8650 1.1311 0.8272 C 0 0 0 0 0 0 -1.0814 -0.0622 0.4384 C 0 0 0 0 0 0 0.2562 -0.2693 0.6619 C 0 0 0 0 0 0 0.5922 -1.5031 0.1259 N 0 0 0 0 0 0 1.5245 -1.8908 0.1592 H 0 0 0 0 0 0 -0.5099 -2.1065 -0.4523 C 0 0 0 0 0 0 -1.5988 -1.2022 -0.2655 C 0 0 0 0 0 0 -2.8551 -1.5820 -0.7960 C 0 0 0 0 0 0 -3.0172 -2.8053 -1.4777 C 0 0 0 0 0 0 -1.9269 -3.6812 -1.6390 C 0 0 0 0 0 0 -0.6662 -3.3324 -1.1209 C 0 0 0 0 0 0 0.7823 3.9623 2.1635 S 0 0 0 0 0 0 -4.9221 2.6738 -1.7769 H 0 0 0 0 0 0 -4.4593 3.7911 -3.0845 H 0 0 0 0 0 0 -6.0067 2.9553 -3.1334 H 0 0 0 0 0 0 -2.6021 2.9944 -1.8766 H 0 0 0 0 0 0 0.6906 0.4734 -2.8865 H 0 0 0 0 0 0 -3.3796 1.1511 -6.4444 H 0 0 0 0 0 0 -2.1675 -0.1198 -6.6824 H 0 0 0 0 0 0 -3.8765 -0.4677 -6.9360 H 0 0 0 0 0 0 1.3595 -0.8576 -4.6662 H 0 0 0 0 0 0 0.6797 -1.8647 -3.3648 H 0 0 0 0 0 0 0.7482 -2.4704 -5.0150 H 0 0 0 0 0 0 -2.8393 0.9071 1.2696 H 0 0 0 0 0 0 0.9882 0.3602 1.1515 H 0 0 0 0 0 0 -3.7002 -0.9173 -0.7009 H 0 0 0 0 0 0 -3.9815 -3.0671 -1.8918 H 0 0 0 0 0 0 -2.0588 -4.6148 -2.1685 H 0 0 0 0 0 0 0.1723 -3.9995 -1.2497 H 0 0 0 0 0 0 -0.4980 3.6875 2.4280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03889450 > 39.3572 > 0.000134678 > 1 > ZINC03889450-4770 $$$$ ZINC03889455 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1651 0.0577 1.3049 C 0 0 0 0 0 0 0.9445 0.5616 0.7800 O 0 0 0 0 0 0 0.5759 1.8474 1.1209 C 0 0 0 0 0 0 1.3252 2.6912 1.9749 C 0 0 0 0 0 0 0.8682 3.9888 2.2669 C 0 0 0 0 0 0 -0.3349 4.4556 1.7078 C 0 0 0 0 0 0 -1.0935 3.6362 0.8393 C 0 0 0 0 0 0 -0.6307 2.3245 0.5682 C 0 0 0 0 0 0 -1.3190 1.4671 -0.2407 O 0 0 0 0 0 0 -2.3704 4.1203 0.2629 C 0 0 0 0 0 0 -2.5900 5.2877 -0.2441 N 0 0 0 0 0 0 -1.5438 6.1262 -0.4574 N 0 0 0 0 0 0 -1.6181 7.4251 -0.7663 C 0 0 0 0 0 0 -2.6599 8.0681 -0.9028 O 0 0 0 0 0 0 -0.2614 8.0596 -0.8780 C 0 0 0 0 0 0 -0.1024 9.4718 -0.9652 C 0 0 0 0 0 0 1.2515 9.6478 -1.0238 C 0 0 0 0 0 0 1.8351 8.3980 -0.9648 N 0 0 0 0 0 0 0.9039 7.4215 -0.8932 N 0 0 0 0 0 0 3.2479 8.0558 -1.0352 C 0 0 0 0 0 0 3.6426 6.9817 -0.0302 C 0 0 0 0 0 0 3.9657 7.3316 1.2984 C 0 0 0 0 0 0 4.3250 6.3325 2.2249 C 0 0 0 0 0 0 4.3622 4.9823 1.8275 C 0 0 0 0 0 0 4.0395 4.6292 0.5040 C 0 0 0 0 0 0 3.6801 5.6263 -0.4230 C 0 0 0 0 0 0 4.8347 3.6324 3.0818 Br 0 0 0 0 0 0 3.0168 0.6600 0.9850 H 0 0 0 0 0 0 2.1429 0.0144 2.3948 H 0 0 0 0 0 0 2.3238 -0.9566 0.9389 H 0 0 0 0 0 0 2.2509 2.3660 2.4242 H 0 0 0 0 0 0 1.4413 4.6269 2.9247 H 0 0 0 0 0 0 -0.6801 5.4481 1.9616 H 0 0 0 0 0 0 -0.8331 0.6544 -0.2932 H 0 0 0 0 0 0 -3.2009 3.4134 0.2709 H 0 0 0 0 0 0 -0.6123 5.7438 -0.3584 H 0 0 0 0 0 0 -0.8776 10.2243 -0.9797 H 0 0 0 0 0 0 1.8407 10.5499 -1.1029 H 0 0 0 0 0 0 3.4694 7.7212 -2.0493 H 0 0 0 0 0 0 3.8401 8.9549 -0.8615 H 0 0 0 0 0 0 3.9319 8.3646 1.6127 H 0 0 0 0 0 0 4.5695 6.5989 3.2425 H 0 0 0 0 0 0 4.0597 3.5923 0.2029 H 0 0 0 0 0 0 3.4181 5.3478 -1.4337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03889455 > 38.1335 > 6.5979e-05 > 1 > ZINC03889455-4771 $$$$ ZINC03889470 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.1970 7.2700 -0.6112 C 0 0 0 0 0 0 -2.4829 6.0276 -1.1490 C 0 0 0 0 0 0 -2.6106 4.9813 -0.2030 O 0 0 0 0 0 0 -1.9575 3.8182 -0.3980 C 0 0 0 0 0 0 -1.2858 3.5966 -1.4075 O 0 0 0 0 0 0 -2.1260 2.8669 0.7482 C 0 0 0 0 0 0 -1.9074 1.5296 0.6313 C 0 0 0 0 0 0 -2.0965 0.6866 1.7310 N 0 0 0 0 0 0 -2.5487 1.1004 2.8713 C 0 0 0 0 0 0 -2.8871 2.4266 3.1166 N 0 0 0 0 0 0 -3.3993 2.7210 4.3311 C 0 0 0 0 0 0 -3.8517 3.8343 4.5988 O 0 0 0 0 0 0 -3.3868 1.5711 5.2337 C 0 0 0 0 0 0 -3.7497 1.5370 6.5363 C 0 0 0 0 0 0 -4.1202 2.6299 7.4534 C 0 0 0 0 0 0 -3.4080 3.8490 7.5076 C 0 0 0 0 0 0 -3.7934 4.8632 8.4055 C 0 0 0 0 0 0 -4.8908 4.6670 9.2647 C 0 0 0 0 0 0 -5.6010 3.4516 9.2244 C 0 0 0 0 0 0 -5.2141 2.4402 8.3244 C 0 0 0 0 0 0 -6.6640 3.2445 10.0532 O 0 0 0 0 0 0 -2.8621 0.1434 4.3554 S 0 0 0 0 0 0 -2.5757 3.4559 2.0969 C 0 0 1 0 0 0 -3.5331 3.9420 1.9002 H 0 0 0 0 0 0 -1.6225 4.5019 2.6239 C 0 0 0 0 0 0 -1.9122 5.7934 2.9851 C 0 0 0 0 0 0 -0.7745 6.5166 3.4473 C 0 0 0 0 0 0 0.3711 5.7655 3.4351 C 0 0 0 0 0 0 0.0725 4.1496 2.8598 S 0 0 0 0 0 0 -1.4734 0.8107 -0.6376 C 0 0 0 0 0 0 -3.1178 8.0981 -1.3154 H 0 0 0 0 0 0 -4.2557 7.0718 -0.4432 H 0 0 0 0 0 0 -2.7600 7.5912 0.3347 H 0 0 0 0 0 0 -1.4283 6.2482 -1.3216 H 0 0 0 0 0 0 -2.9162 5.7198 -2.1017 H 0 0 0 0 0 0 -3.6877 0.5736 7.0210 H 0 0 0 0 0 0 -2.5610 4.0164 6.8578 H 0 0 0 0 0 0 -3.2453 5.7934 8.4311 H 0 0 0 0 0 0 -5.1759 5.4535 9.9475 H 0 0 0 0 0 0 -5.7692 1.5138 8.3020 H 0 0 0 0 0 0 -6.8655 3.9863 10.6018 H 0 0 0 0 0 0 -2.8976 6.2348 2.9395 H 0 0 0 0 0 0 -0.8390 7.5459 3.7699 H 0 0 0 0 0 0 1.3690 6.0570 3.7300 H 0 0 0 0 0 0 -1.4651 -0.2712 -0.5002 H 0 0 0 0 0 0 -0.4662 1.1156 -0.9236 H 0 0 0 0 0 0 -2.1510 1.0335 -1.4623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03889470 > 23_R_10_25_6_24 > 26.4248 > 0.000109684 > 1 > 23_R_10_25_6_24 > 23_R_10_25_6_24 > ZINC03889470-4772 $$$$ ZINC03889471 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.1911 -4.7979 -0.1532 C 0 0 0 0 0 0 7.4087 -3.9295 0.1726 C 0 0 0 0 0 0 7.0192 -2.5680 0.1458 O 0 0 0 0 0 0 7.8923 -1.6128 0.5236 C 0 0 0 0 0 0 9.0558 -1.8691 0.8395 O 0 0 0 0 0 0 7.2794 -0.2437 0.5314 C 0 0 0 0 0 0 8.0213 0.8964 0.5537 C 0 0 0 0 0 0 7.3917 2.1453 0.5430 N 0 0 0 0 0 0 6.1123 2.2914 0.4087 C 0 0 0 0 0 0 5.2381 1.2192 0.2700 N 0 0 0 0 0 0 3.9338 1.5040 0.0615 C 0 0 0 0 0 0 3.0909 0.6233 -0.1098 O 0 0 0 0 0 0 3.6725 2.9431 0.0527 C 0 0 0 0 0 0 2.4852 3.5703 -0.1105 C 0 0 0 0 0 0 1.1557 3.0291 -0.4431 C 0 0 0 0 0 0 0.9566 2.0982 -1.4866 C 0 0 0 0 0 0 -0.3342 1.6162 -1.7783 C 0 0 0 0 0 0 -1.4415 2.0668 -1.0352 C 0 0 0 0 0 0 -1.2540 3.0035 -0.0005 C 0 0 0 0 0 0 0.0380 3.4821 0.2895 C 0 0 0 0 0 0 -2.3173 3.4539 0.7250 O 0 0 0 0 0 0 5.1671 3.8137 0.3589 S 0 0 0 0 0 0 5.7433 -0.1553 0.4981 C 0 0 2 0 0 0 5.4326 -0.7093 -0.3897 H 0 0 0 0 0 0 5.1000 -0.8017 1.7013 C 0 0 0 0 0 0 4.1301 -1.7721 1.7126 C 0 0 0 0 0 0 3.7410 -2.1631 3.0265 C 0 0 0 0 0 0 4.4193 -1.4841 4.0038 C 0 0 0 0 0 0 5.5469 -0.3431 3.3271 S 0 0 0 0 0 0 9.5411 0.9658 0.5780 C 0 0 0 0 0 0 5.3950 -4.6407 0.5751 H 0 0 0 0 0 0 5.7950 -4.5629 -1.1413 H 0 0 0 0 0 0 6.4541 -5.8555 -0.1394 H 0 0 0 0 0 0 8.2058 -4.1007 -0.5522 H 0 0 0 0 0 0 7.7981 -4.1871 1.1589 H 0 0 0 0 0 0 2.5069 4.6490 -0.0586 H 0 0 0 0 0 0 1.7952 1.7447 -2.0686 H 0 0 0 0 0 0 -0.4722 0.8978 -2.5728 H 0 0 0 0 0 0 -2.4255 1.6884 -1.2689 H 0 0 0 0 0 0 0.1685 4.1988 1.0873 H 0 0 0 0 0 0 -3.1378 3.0559 0.4801 H 0 0 0 0 0 0 3.6855 -2.2029 0.8268 H 0 0 0 0 0 0 2.9848 -2.9146 3.2031 H 0 0 0 0 0 0 4.3237 -1.5767 5.0762 H 0 0 0 0 0 0 9.8947 1.9952 0.5074 H 0 0 0 0 0 0 9.9278 0.5467 1.5075 H 0 0 0 0 0 0 9.9691 0.4117 -0.2579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03889471 > 23_S_10_25_6_24 > 26.9998 > 0.000118611 > 1 > 23_S_10_25_6_24 > 23_S_10_25_6_24 > ZINC03889471-4773 $$$$ ZINC03889621 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -10.6805 -2.1072 0.6858 C 0 0 0 0 0 0 -9.3726 -1.3769 0.9273 C 0 0 0 0 0 0 -9.1799 -0.0860 0.3914 C 0 0 0 0 0 0 -7.9700 0.6007 0.6087 C 0 0 0 0 0 0 -6.9408 0.0013 1.3635 C 0 0 0 0 0 0 -7.1339 -1.2885 1.9015 C 0 0 0 0 0 0 -8.3427 -1.9780 1.6860 C 0 0 0 0 0 0 -8.5417 -3.5561 2.3599 Cl 0 0 0 0 0 0 -5.6351 0.7429 1.5933 C 0 0 0 0 0 0 -4.6552 0.6115 0.4097 C 0 0 1 0 0 0 -5.1450 0.8924 -0.5229 H 0 0 0 0 0 0 -3.4276 1.4991 0.5739 C 0 0 0 0 0 0 -3.5644 2.7015 0.8076 O 0 0 0 0 0 0 -2.2376 0.8624 0.4247 N 0 0 0 0 0 0 -2.3031 -0.5169 0.0925 C 0 0 0 0 0 0 -1.3240 -1.3941 -0.2783 C 0 0 0 0 0 0 -1.6216 -2.7845 -0.4436 C 0 0 0 0 0 0 -1.9179 -3.8957 -0.5922 N 0 0 0 0 0 0 0.0714 -1.0811 -0.5659 C 0 0 0 0 0 0 1.0403 -1.6773 -0.1152 O 0 0 0 0 0 0 0.2509 -0.0769 -1.4224 N 0 0 0 0 0 0 -3.9808 -1.0391 0.2457 S 0 0 0 0 0 0 -1.0290 1.5084 0.8280 C 0 0 0 0 0 0 -0.2614 0.9775 1.8887 C 0 0 0 0 0 0 0.9370 1.6049 2.2743 C 0 0 0 0 0 0 1.3743 2.7678 1.6121 C 0 0 0 0 0 0 0.6093 3.3210 0.5558 C 0 0 0 0 0 0 -0.5899 2.6857 0.1785 C 0 0 0 0 0 0 0.9611 4.4510 -0.1485 O 0 0 0 0 0 0 2.1266 5.1552 0.2550 C 0 0 0 0 0 0 -11.1685 -2.3328 1.6344 H 0 0 0 0 0 0 -11.3680 -1.5124 0.0844 H 0 0 0 0 0 0 -10.4981 -3.0462 0.1622 H 0 0 0 0 0 0 -9.9603 0.3850 -0.1888 H 0 0 0 0 0 0 -7.8383 1.5900 0.1934 H 0 0 0 0 0 0 -6.3538 -1.7626 2.4792 H 0 0 0 0 0 0 -5.1680 0.3858 2.5124 H 0 0 0 0 0 0 -5.8719 1.7938 1.7697 H 0 0 0 0 0 0 -0.5231 0.4312 -1.8147 H 0 0 0 0 0 0 1.2027 0.1817 -1.6339 H 0 0 0 0 0 0 -0.5800 0.0823 2.4044 H 0 0 0 0 0 0 1.5267 1.1894 3.0788 H 0 0 0 0 0 0 2.3012 3.2166 1.9351 H 0 0 0 0 0 0 -1.1757 3.1162 -0.6209 H 0 0 0 0 0 0 2.0501 5.4941 1.2891 H 0 0 0 0 0 0 3.0219 4.5430 0.1399 H 0 0 0 0 0 0 2.2488 6.0381 -0.3723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03889621 > 10_S_22_12_9_11 > 46.7243 > 7.40233e-05 > 1 > 10_S_22_12_9_11 > 10_S_22_12_9_11 > ZINC03889621-4774 $$$$ ZINC03889626 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0125 -2.0464 -5.4904 C 0 0 0 0 0 0 1.3817 -1.4774 -4.2333 C 0 0 0 0 0 0 0.8913 -0.1544 -4.2313 C 0 0 0 0 0 0 0.3049 0.3848 -3.0703 C 0 0 0 0 0 0 0.2056 -0.3941 -1.8990 C 0 0 0 0 0 0 0.6944 -1.7171 -1.9008 C 0 0 0 0 0 0 1.2809 -2.2598 -3.0606 C 0 0 0 0 0 0 1.8711 -3.8831 -3.0223 Cl 0 0 0 0 0 0 -0.4207 0.1843 -0.6414 C 0 0 0 0 0 0 0.6219 0.7667 0.3344 C 0 0 2 0 0 0 1.4035 0.0348 0.5392 H 0 0 0 0 0 0 0.0051 1.1707 1.6664 C 0 0 0 0 0 0 -0.6734 0.3627 2.3045 O 0 0 0 0 0 0 0.2797 2.4395 2.0598 N 0 0 0 0 0 0 1.1167 3.2089 1.2145 C 0 0 0 0 0 0 1.6768 4.4264 1.4938 C 0 0 0 0 0 0 1.5639 5.0584 2.7744 C 0 0 0 0 0 0 1.5823 5.6005 3.7992 N 0 0 0 0 0 0 2.4884 5.1692 0.5160 C 0 0 0 0 0 0 2.4327 5.0681 -0.7040 O 0 0 0 0 0 0 3.3461 6.0552 1.0244 N 0 0 0 0 0 0 1.3719 2.2750 -0.2703 S 0 0 0 0 0 0 -0.4178 3.0131 3.1610 C 0 0 0 0 0 0 -0.2059 2.5404 4.4744 C 0 0 0 0 0 0 -0.9000 3.1244 5.5498 C 0 0 0 0 0 0 -1.8080 4.1766 5.3214 C 0 0 0 0 0 0 -2.0369 4.6541 4.0071 C 0 0 0 0 0 0 -1.3396 4.0607 2.9370 C 0 0 0 0 0 0 -2.9069 5.6738 3.6905 O 0 0 0 0 0 0 -3.5803 6.3314 4.7537 C 0 0 0 0 0 0 1.4630 -2.9271 -5.8240 H 0 0 0 0 0 0 2.0135 -1.3199 -6.3030 H 0 0 0 0 0 0 3.0449 -2.3388 -5.2964 H 0 0 0 0 0 0 0.9642 0.4564 -5.1195 H 0 0 0 0 0 0 -0.0595 1.4027 -3.0822 H 0 0 0 0 0 0 0.6234 -2.3266 -1.0117 H 0 0 0 0 0 0 -0.9906 -0.6080 -0.1527 H 0 0 0 0 0 0 -1.1496 0.9485 -0.9152 H 0 0 0 0 0 0 3.4366 6.2229 2.0163 H 0 0 0 0 0 0 3.9004 6.5773 0.3629 H 0 0 0 0 0 0 0.4854 1.7309 4.6618 H 0 0 0 0 0 0 -0.7354 2.7651 6.5551 H 0 0 0 0 0 0 -2.3182 4.5993 6.1731 H 0 0 0 0 0 0 -1.5188 4.4221 1.9345 H 0 0 0 0 0 0 -4.2065 7.1251 4.3466 H 0 0 0 0 0 0 -4.2304 5.6454 5.2982 H 0 0 0 0 0 0 -2.8755 6.7910 5.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03889626 > 10_R_22_12_9_11 > 46.1869 > 4.90773e-05 > 1 > 10_R_22_12_9_11 > 10_R_22_12_9_11 > ZINC03889626-4775 $$$$ ZINC03889646 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.1371 3.5660 12.6725 C 0 0 0 0 0 0 -5.1349 3.2607 11.1866 C 0 0 0 0 0 0 -5.4599 4.2743 10.2603 C 0 0 0 0 0 0 -5.4507 4.0108 8.8753 C 0 0 0 0 0 0 -5.1476 2.7086 8.4191 C 0 0 0 0 0 0 -4.8227 1.6946 9.3393 C 0 0 0 0 0 0 -4.8115 1.9672 10.7199 C 0 0 0 0 0 0 -4.3596 0.5729 11.9370 Br 0 0 0 0 0 0 -5.7849 5.0319 7.9869 N 0 0 0 0 0 0 -4.9495 5.4961 7.1412 C 0 0 0 0 0 0 -3.4995 5.2063 6.9655 C 0 0 0 0 0 0 -2.5941 4.7695 7.9731 C 0 0 0 0 0 0 -1.3614 4.6474 7.3973 C 0 0 0 0 0 0 -1.4844 5.0111 6.0616 N 0 0 0 0 0 0 -2.8043 5.3608 5.7943 C 0 0 0 0 0 0 -3.2380 5.7986 4.4269 C 0 0 0 0 0 0 -0.4298 5.0258 5.1262 C 0 0 0 0 0 0 0.0029 3.8189 4.5378 C 0 0 0 0 0 0 1.0588 3.8319 3.6035 C 0 0 0 0 0 0 1.6754 5.0539 3.2681 C 0 0 0 0 0 0 1.2425 6.2619 3.8493 C 0 0 0 0 0 0 0.1868 6.2474 4.7835 C 0 0 0 0 0 0 3.0076 5.0897 2.0720 S 0 0 0 0 0 0 3.0575 3.7921 1.3864 O 0 0 0 0 0 0 4.2025 5.6784 2.6885 O 0 0 0 0 0 0 2.4505 6.2077 0.9204 N 0 0 0 0 0 0 -0.0579 4.2245 7.9950 C 0 0 0 0 0 0 -5.8520 2.9248 13.1889 H 0 0 0 0 0 0 -4.1483 3.3895 13.0967 H 0 0 0 0 0 0 -5.4098 4.6030 12.8682 H 0 0 0 0 0 0 -5.7125 5.2657 10.6076 H 0 0 0 0 0 0 -5.1553 2.4872 7.3620 H 0 0 0 0 0 0 -4.5817 0.7031 8.9871 H 0 0 0 0 0 0 -5.3355 6.2264 6.4258 H 0 0 0 0 0 0 -2.8180 4.5695 9.0110 H 0 0 0 0 0 0 -2.8124 5.1573 3.6547 H 0 0 0 0 0 0 -4.3213 5.7580 4.3163 H 0 0 0 0 0 0 -2.9188 6.8221 4.2302 H 0 0 0 0 0 0 -0.4758 2.8880 4.8062 H 0 0 0 0 0 0 1.4002 2.9140 3.1469 H 0 0 0 0 0 0 1.7295 7.1869 3.5759 H 0 0 0 0 0 0 -0.1490 7.1670 5.2409 H 0 0 0 0 0 0 1.7512 5.7518 0.3390 H 0 0 0 0 0 0 3.2462 6.4999 0.3571 H 0 0 0 0 0 0 0.7064 4.9881 7.8479 H 0 0 0 0 0 0 -0.1583 4.0563 9.0675 H 0 0 0 0 0 0 0.2953 3.2970 7.5444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03889646 > -4.22224 > 0.000118698 > 1 > ZINC03889646-4776 $$$$ ZINC03889669 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5081 -0.2584 -0.0321 C 0 0 0 0 0 0 -2.4431 1.1574 0.0570 O 0 0 0 0 0 0 -1.1999 1.7502 0.0716 C 0 0 0 0 0 0 0.0229 1.0431 -0.0001 C 0 0 0 0 0 0 1.2480 1.7364 0.0198 C 0 0 0 0 0 0 1.2889 3.1489 0.1113 C 0 0 0 0 0 0 0.0597 3.8560 0.1877 C 0 0 0 0 0 0 -1.1636 3.1537 0.1643 C 0 0 0 0 0 0 0.0236 5.3730 0.2880 C 0 0 0 0 0 0 1.3323 5.9514 0.8396 C 0 0 0 0 0 0 2.5588 5.3950 0.1018 C 0 0 0 0 0 0 2.5861 3.8753 0.1328 C 0 0 0 0 0 0 3.6824 3.1923 0.1484 N 0 0 0 0 0 0 4.8891 3.8107 0.1205 N 0 0 0 0 0 0 6.0604 3.1587 0.1379 C 0 0 0 0 0 0 6.1640 1.9324 0.1813 O 0 0 0 0 0 0 7.3254 4.0082 0.1007 C 0 0 0 0 0 0 8.4860 3.2925 0.6234 N 0 0 2 0 0 0 10.0434 3.9016 0.2878 S 0 0 0 0 0 0 11.0025 2.8755 0.7140 O 0 0 0 0 0 0 10.0252 4.4040 -1.0934 O 0 0 0 0 0 0 10.1642 5.2994 1.4014 C 0 0 0 0 0 0 10.5277 6.5671 0.9057 C 0 0 0 0 0 0 10.5946 7.6660 1.7869 C 0 0 0 0 0 0 10.2944 7.4935 3.1537 C 0 0 0 0 0 0 9.9274 6.2234 3.6436 C 0 0 0 0 0 0 9.8598 5.1225 2.7653 C 0 0 0 0 0 0 10.3709 8.8399 4.2271 Cl 0 0 0 0 0 0 -2.0566 -0.6209 -0.9566 H 0 0 0 0 0 0 -2.0205 -0.7343 0.8199 H 0 0 0 0 0 0 -3.5521 -0.5715 -0.0308 H 0 0 0 0 0 0 0.0525 -0.0331 -0.0715 H 0 0 0 0 0 0 2.1629 1.1634 -0.0373 H 0 0 0 0 0 0 -2.0972 3.6946 0.2184 H 0 0 0 0 0 0 -0.8116 5.6818 0.9184 H 0 0 0 0 0 0 -0.1703 5.7727 -0.7082 H 0 0 0 0 0 0 1.4130 5.7062 1.9002 H 0 0 0 0 0 0 1.3125 7.0400 0.7781 H 0 0 0 0 0 0 3.4614 5.8437 0.5140 H 0 0 0 0 0 0 2.4975 5.7155 -0.9389 H 0 0 0 0 0 0 4.8654 4.8163 0.0786 H 0 0 0 0 0 0 7.5043 4.2826 -0.9397 H 0 0 0 0 0 0 7.1871 4.9294 0.6664 H 0 0 0 0 0 0 8.4212 2.3067 0.3598 H 0 0 0 0 0 0 10.7552 6.6878 -0.1438 H 0 0 0 0 0 0 10.8763 8.6412 1.4169 H 0 0 0 0 0 0 9.6993 6.0954 4.6918 H 0 0 0 0 0 0 9.5802 4.1420 3.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03889669 > -13.3246 > 8.54332e-05 > 1 > 18_R_19_17_44 > 18_R_19_17_44 > ZINC03889669-4777 $$$$ ZINC03889670 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.2497 2.1316 -4.7672 C 0 0 0 0 0 0 -5.3149 1.2488 -3.5323 C 0 0 0 0 0 0 -6.2832 0.2249 -3.4939 C 0 0 0 0 0 0 -6.3838 -0.6178 -2.3752 C 0 0 0 0 0 0 -5.5122 -0.4474 -1.2870 C 0 0 0 0 0 0 -4.5236 0.5646 -1.3098 C 0 0 0 0 0 0 -4.4325 1.4290 -2.4335 C 0 0 0 0 0 0 -3.3745 2.5286 -2.4469 C 0 0 0 0 0 0 -3.6412 0.7803 -0.2132 N 0 0 0 0 0 0 -3.2265 -0.0905 0.7238 C 0 0 0 0 0 0 -3.5050 -1.2865 0.7409 O 0 0 0 0 0 0 -2.3240 0.4676 1.8221 C 0 0 0 0 0 0 -0.8505 0.5325 1.3689 C 0 0 1 0 0 0 -0.6346 -0.2118 0.6003 H 0 0 0 0 0 0 -0.4940 1.9135 0.8289 C 0 0 0 0 0 0 -1.1833 2.4775 -0.0181 O 0 0 0 0 0 0 0.5955 2.4578 1.3695 N 0 0 0 0 0 0 1.2318 1.7921 2.4065 C 0 0 0 0 0 0 2.2888 2.2437 3.0033 N 0 0 0 0 0 0 2.8347 3.4583 2.5839 C 0 0 0 0 0 0 3.7920 3.4891 1.5466 C 0 0 0 0 0 0 4.3447 4.7157 1.1297 C 0 0 0 0 0 0 3.9507 5.9146 1.7532 C 0 0 0 0 0 0 3.0066 5.8872 2.7968 C 0 0 0 0 0 0 2.4528 4.6616 3.2151 C 0 0 0 0 0 0 4.6947 7.5705 1.1867 Br 0 0 0 0 0 0 0.3062 0.2729 2.7271 S 0 0 0 0 0 0 -4.2618 2.0772 -5.2252 H 0 0 0 0 0 0 -5.9776 1.8230 -5.5179 H 0 0 0 0 0 0 -5.4624 3.1689 -4.5076 H 0 0 0 0 0 0 -6.9597 0.0791 -4.3238 H 0 0 0 0 0 0 -7.1311 -1.3971 -2.3487 H 0 0 0 0 0 0 -5.6239 -1.1038 -0.4369 H 0 0 0 0 0 0 -2.3790 2.0840 -2.4432 H 0 0 0 0 0 0 -3.4322 3.1861 -3.3113 H 0 0 0 0 0 0 -3.4709 3.1607 -1.5642 H 0 0 0 0 0 0 -3.1898 1.6854 -0.1962 H 0 0 0 0 0 0 -2.4155 -0.1938 2.6843 H 0 0 0 0 0 0 -2.6962 1.4388 2.1521 H 0 0 0 0 0 0 0.9225 3.3614 1.0667 H 0 0 0 0 0 0 4.1089 2.5721 1.0703 H 0 0 0 0 0 0 5.0761 4.7395 0.3354 H 0 0 0 0 0 0 2.7134 6.8081 3.2791 H 0 0 0 0 0 0 1.7370 4.6482 4.0248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03889670 > 13_S_27_15_12_14 > -30.5364 > 0.000107355 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC03889670-4778 $$$$ ZINC03889673 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.3566 5.6535 3.3092 C 0 0 0 0 0 0 -3.0671 6.1909 2.7119 C 0 0 0 0 0 0 -2.9683 7.5769 2.4738 C 0 0 0 0 0 0 -1.7975 8.1227 1.9232 C 0 0 0 0 0 0 -0.7169 7.2856 1.6002 C 0 0 0 0 0 0 -0.7993 5.8899 1.8175 C 0 0 0 0 0 0 -1.9764 5.3390 2.3908 C 0 0 0 0 0 0 -2.0546 3.8350 2.6373 C 0 0 0 0 0 0 0.2869 5.0168 1.5247 N 0 0 0 0 0 0 1.2816 5.1723 0.6334 C 0 0 0 0 0 0 1.3752 6.1086 -0.1558 O 0 0 0 0 0 0 2.3472 4.0787 0.6025 C 0 0 0 0 0 0 1.9008 2.8739 -0.2518 C 0 0 2 0 0 0 1.1840 3.1707 -1.0195 H 0 0 0 0 0 0 1.2740 1.7821 0.6092 C 0 0 0 0 0 0 0.3872 2.0268 1.4243 O 0 0 0 0 0 0 1.7851 0.5656 0.4240 N 0 0 0 0 0 0 2.8678 0.4178 -0.4301 C 0 0 0 0 0 0 3.4409 -0.7192 -0.6668 N 0 0 0 0 0 0 2.9466 -1.8675 -0.0453 C 0 0 0 0 0 0 3.4955 -2.3008 1.1808 C 0 0 0 0 0 0 3.0016 -3.4621 1.8065 C 0 0 0 0 0 0 1.9646 -4.2000 1.2054 C 0 0 0 0 0 0 1.4232 -3.7793 -0.0239 C 0 0 0 0 0 0 1.9157 -2.6184 -0.6511 C 0 0 0 0 0 0 1.2961 -5.7655 2.0532 Br 0 0 0 0 0 0 3.2809 2.0555 -1.0738 S 0 0 0 0 0 0 -4.1669 5.1964 4.2806 H 0 0 0 0 0 0 -5.0905 6.4466 3.4549 H 0 0 0 0 0 0 -4.8033 4.9093 2.6494 H 0 0 0 0 0 0 -3.7914 8.2343 2.7146 H 0 0 0 0 0 0 -1.7252 9.1860 1.7480 H 0 0 0 0 0 0 0.1735 7.7382 1.1900 H 0 0 0 0 0 0 -1.2158 3.5054 3.2504 H 0 0 0 0 0 0 -2.9605 3.5181 3.1488 H 0 0 0 0 0 0 -2.0151 3.3020 1.6870 H 0 0 0 0 0 0 0.2477 4.1142 1.9798 H 0 0 0 0 0 0 2.6104 3.7865 1.6203 H 0 0 0 0 0 0 3.2502 4.5177 0.1769 H 0 0 0 0 0 0 1.4261 -0.2255 0.9342 H 0 0 0 0 0 0 4.2997 -1.7464 1.6434 H 0 0 0 0 0 0 3.4209 -3.7929 2.7452 H 0 0 0 0 0 0 0.6338 -4.3530 -0.4867 H 0 0 0 0 0 0 1.5024 -2.3090 -1.6006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03889673 > 13_R_27_15_12_14 > -30.5364 > 0.000126271 > 1 > 13_R_27_15_12_14 > 13_R_27_15_12_14 > ZINC03889673-4779 $$$$ ZINC03889674 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.3161 2.9558 -3.0359 C 0 0 0 0 0 0 4.3461 1.9867 -1.8660 C 0 0 0 0 0 0 5.4998 1.1976 -1.6822 C 0 0 0 0 0 0 5.5765 0.2869 -0.6161 C 0 0 0 0 0 0 4.4970 0.1533 0.2725 C 0 0 0 0 0 0 3.3238 0.9249 0.0989 C 0 0 0 0 0 0 3.2519 1.8590 -0.9689 C 0 0 0 0 0 0 1.9902 2.6995 -1.1430 C 0 0 0 0 0 0 2.2219 0.8321 0.9961 N 0 0 0 0 0 0 1.8483 -0.1991 1.7741 C 0 0 0 0 0 0 2.3875 -1.3025 1.7813 O 0 0 0 0 0 0 0.6478 0.0359 2.6882 C 0 0 0 0 0 0 -0.6856 -0.1718 1.9402 C 0 0 2 0 0 0 -0.5712 -0.8609 1.1015 H 0 0 0 0 0 0 -1.2437 1.1492 1.4178 C 0 0 0 0 0 0 -0.5537 1.9324 0.7685 O 0 0 0 0 0 0 -2.5133 1.3889 1.7466 N 0 0 0 0 0 0 -3.1589 0.5026 2.5824 C 0 0 0 0 0 0 -4.3845 0.7270 2.9183 N 0 0 0 0 0 0 -4.9701 -0.2065 3.7697 C 0 0 0 0 0 0 -5.6292 -1.3385 3.2419 C 0 0 0 0 0 0 -6.2311 -2.2744 4.1054 C 0 0 0 0 0 0 -6.1862 -2.0786 5.4984 C 0 0 0 0 0 0 -5.5435 -0.9445 6.0290 C 0 0 0 0 0 0 -4.9409 -0.0075 5.1671 C 0 0 0 0 0 0 -6.9989 -3.3433 6.6635 Br 0 0 0 0 0 0 -1.9871 -0.8160 3.0077 S 0 0 0 0 0 0 3.4752 2.7357 -3.6940 H 0 0 0 0 0 0 4.2271 3.9824 -2.6799 H 0 0 0 0 0 0 5.2265 2.8906 -3.6323 H 0 0 0 0 0 0 6.3380 1.2867 -2.3582 H 0 0 0 0 0 0 6.4650 -0.3112 -0.4767 H 0 0 0 0 0 0 4.5926 -0.5466 1.0891 H 0 0 0 0 0 0 1.7671 3.2459 -0.2266 H 0 0 0 0 0 0 2.0574 3.4369 -1.9395 H 0 0 0 0 0 0 1.1430 2.0521 -1.3709 H 0 0 0 0 0 0 1.5786 1.6123 0.9693 H 0 0 0 0 0 0 0.7231 -0.6752 3.5116 H 0 0 0 0 0 0 0.7144 1.0253 3.1434 H 0 0 0 0 0 0 -2.9754 2.2273 1.4341 H 0 0 0 0 0 0 -5.6750 -1.4938 2.1736 H 0 0 0 0 0 0 -6.7308 -3.1423 3.7015 H 0 0 0 0 0 0 -5.5168 -0.7941 7.0979 H 0 0 0 0 0 0 -4.4558 0.8636 5.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03889674 > 13_R_27_15_12_14 > -32.4986 > 0.000155009 > 1 > 13_R_27_15_12_14 > 13_R_27_15_12_14 > ZINC03889674-4780 $$$$ ZINC03889722 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1842 10.0531 1.3507 C 0 0 0 0 0 0 -2.2895 10.2674 -0.0843 N 0 0 0 0 0 0 -2.9416 11.2387 -0.7629 C 0 0 0 0 0 0 -2.8467 11.0943 -2.0881 N 0 0 0 0 0 0 -2.0688 9.9803 -2.2959 N 0 0 0 0 0 0 -1.7606 9.5306 -1.0804 C 0 0 0 0 0 0 -0.7694 8.1073 -0.7611 S 0 0 0 0 0 0 -0.1658 7.7865 -2.4563 C 0 0 0 0 0 0 0.7900 6.5999 -2.5691 C 0 0 0 0 0 0 1.5867 6.5456 -3.5035 O 0 0 0 0 0 0 0.6977 5.6601 -1.6171 N 0 0 0 0 0 0 1.4504 4.5326 -1.5579 N 0 0 0 0 0 0 1.3556 3.7502 -0.5352 C 0 0 0 0 0 0 0.6039 4.0160 0.7139 C 0 0 0 0 0 0 0.6968 5.2738 1.3569 C 0 0 0 0 0 0 -0.0094 5.5296 2.5474 C 0 0 0 0 0 0 -0.8077 4.5224 3.1184 C 0 0 0 0 0 0 -0.8911 3.2593 2.5035 C 0 0 0 0 0 0 -0.1858 2.9988 1.3100 C 0 0 0 0 0 0 -0.2875 1.7579 0.7446 O 0 0 0 0 0 0 -3.6893 12.3380 -0.1600 C 0 0 0 0 0 0 -3.1157 13.1335 0.8568 C 0 0 0 0 0 0 -3.8511 14.1897 1.4306 C 0 0 0 0 0 0 -5.1614 14.4558 0.9877 C 0 0 0 0 0 0 -5.7344 13.6704 -0.0308 C 0 0 0 0 0 0 -4.9994 12.6160 -0.6044 C 0 0 0 0 0 0 -7.3381 13.9988 -0.5724 Cl 0 0 0 0 0 0 -1.2602 10.4978 1.7201 H 0 0 0 0 0 0 -3.0337 10.5007 1.8665 H 0 0 0 0 0 0 -2.1802 8.9858 1.5730 H 0 0 0 0 0 0 0.3431 8.6762 -2.8294 H 0 0 0 0 0 0 -1.0130 7.6017 -3.1172 H 0 0 0 0 0 0 0.0284 5.7892 -0.8716 H 0 0 0 0 0 0 1.8710 2.7908 -0.5917 H 0 0 0 0 0 0 1.3261 6.0495 0.9433 H 0 0 0 0 0 0 0.0699 6.4956 3.0256 H 0 0 0 0 0 0 -1.3482 4.7143 4.0343 H 0 0 0 0 0 0 -1.5003 2.4934 2.9605 H 0 0 0 0 0 0 -0.8508 1.1615 1.2130 H 0 0 0 0 0 0 -2.1063 12.9412 1.1910 H 0 0 0 0 0 0 -3.4100 14.7994 2.2061 H 0 0 0 0 0 0 -5.7282 15.2658 1.4237 H 0 0 0 0 0 0 -5.4406 12.0190 -1.3901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC03889722 > 12.0377 > 9.2338e-05 > 1 > ZINC03889722-4781 $$$$ ZINC03889773 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6579 2.2118 -4.9128 C 0 0 0 0 0 0 3.3205 2.0703 -4.3538 N 0 0 0 0 0 0 2.3676 3.0065 -4.4772 C 0 0 0 0 0 0 2.5469 4.0261 -5.1370 O 0 0 0 0 0 0 1.1250 2.6659 -3.7958 C 0 0 0 0 0 0 0.9841 2.2476 -2.5033 C 0 0 0 0 0 0 1.9311 2.1540 -1.4485 N 0 0 0 0 0 0 1.5154 1.5082 -0.3283 C 0 0 0 0 0 0 2.2141 1.2882 0.6629 O 0 0 0 0 0 0 0.0704 1.0254 -0.3665 C 0 0 2 0 0 0 0.0874 -0.0610 -0.4501 H 0 0 0 0 0 0 -0.5786 1.7128 -1.8870 S 0 0 0 0 0 0 -0.7280 1.4664 0.8779 C 0 0 0 0 0 0 -2.1478 0.9164 0.9049 C 0 0 0 0 0 0 -3.2239 1.7555 0.5411 C 0 0 0 0 0 0 -4.5448 1.2681 0.5562 C 0 0 0 0 0 0 -4.7995 -0.0623 0.9380 C 0 0 0 0 0 0 -3.7315 -0.9039 1.3031 C 0 0 0 0 0 0 -2.4084 -0.4215 1.2882 C 0 0 0 0 0 0 -1.1268 -1.4901 1.7372 Cl 0 0 0 0 0 0 3.1546 2.8928 -1.4338 C 0 0 0 0 0 0 4.3896 2.2431 -1.2069 C 0 0 0 0 0 0 5.5861 2.9830 -1.2043 C 0 0 0 0 0 0 5.5605 4.3737 -1.4220 C 0 0 0 0 0 0 4.3302 5.0420 -1.6369 C 0 0 0 0 0 0 3.1381 4.2923 -1.6340 C 0 0 0 0 0 0 4.2093 6.3972 -1.8485 O 0 0 0 0 0 0 5.3971 7.1683 -1.9500 C 0 0 0 0 0 0 -0.0145 2.7766 -4.6523 C 0 0 0 0 0 0 -0.9654 2.8190 -5.3147 N 0 0 0 0 0 0 4.6157 2.3238 -5.9974 H 0 0 0 0 0 0 5.1545 3.0907 -4.4976 H 0 0 0 0 0 0 5.2637 1.3363 -4.6800 H 0 0 0 0 0 0 3.1209 1.2406 -3.8187 H 0 0 0 0 0 0 -0.2163 1.1460 1.7870 H 0 0 0 0 0 0 -0.7594 2.5554 0.9329 H 0 0 0 0 0 0 -3.0416 2.7776 0.2410 H 0 0 0 0 0 0 -5.3628 1.9154 0.2727 H 0 0 0 0 0 0 -5.8125 -0.4379 0.9497 H 0 0 0 0 0 0 -3.9260 -1.9253 1.5956 H 0 0 0 0 0 0 4.4248 1.1775 -1.0283 H 0 0 0 0 0 0 6.5279 2.4837 -1.0282 H 0 0 0 0 0 0 6.4982 4.9078 -1.4099 H 0 0 0 0 0 0 2.2029 4.8082 -1.7983 H 0 0 0 0 0 0 5.9624 7.1534 -1.0173 H 0 0 0 0 0 0 6.0320 6.8173 -2.7647 H 0 0 0 0 0 0 5.1354 8.2053 -2.1600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC03889773 > 10_R_12_8_13_11 > 53.7254 > 7.0756e-05 > 1 > 10_R_12_8_13_11 > 10_R_12_8_13_11 > ZINC03889773-4782 $$$$ ZINC03889774 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1975 10.6811 -0.8883 C 0 0 0 0 0 0 1.0768 9.9997 -1.0754 N 0 0 0 0 0 0 1.2227 8.9002 -1.8344 C 0 0 0 0 0 0 0.2604 8.4208 -2.4322 O 0 0 0 0 0 0 2.5938 8.3842 -1.8890 C 0 0 0 0 0 0 2.8652 7.0448 -1.9308 C 0 0 0 0 0 0 4.1342 6.4259 -2.0313 N 0 0 0 0 0 0 4.1794 5.0809 -1.8645 C 0 0 0 0 0 0 5.2058 4.3982 -1.8749 O 0 0 0 0 0 0 2.8277 4.4177 -1.6423 C 0 0 2 0 0 0 2.6517 3.7130 -2.4551 H 0 0 0 0 0 0 1.6533 5.7610 -1.7828 S 0 0 0 0 0 0 2.7679 3.6949 -0.2808 C 0 0 0 0 0 0 1.4343 3.0046 -0.0243 C 0 0 0 0 0 0 1.1677 1.7782 -0.6718 C 0 0 0 0 0 0 -0.0556 1.1126 -0.4656 C 0 0 0 0 0 0 -1.0226 1.6689 0.3919 C 0 0 0 0 0 0 -0.7629 2.8896 1.0433 C 0 0 0 0 0 0 0.4593 3.5602 0.8419 C 0 0 0 0 0 0 0.7255 5.0551 1.6692 Cl 0 0 0 0 0 0 5.3001 7.1406 -2.4226 C 0 0 0 0 0 0 5.3886 7.6845 -3.7226 C 0 0 0 0 0 0 6.5397 8.3967 -4.1062 C 0 0 0 0 0 0 7.6039 8.5666 -3.1992 C 0 0 0 0 0 0 7.5301 8.0184 -1.8943 C 0 0 0 0 0 0 6.3749 7.3043 -1.5208 C 0 0 0 0 0 0 8.5227 8.1335 -0.9461 O 0 0 0 0 0 0 9.6788 8.8885 -1.2767 C 0 0 0 0 0 0 3.5982 9.4039 -1.8723 C 0 0 0 0 0 0 4.3549 10.2784 -1.7956 N 0 0 0 0 0 0 -0.0763 11.5428 -0.2320 H 0 0 0 0 0 0 -0.5932 11.0309 -1.8433 H 0 0 0 0 0 0 -0.9324 10.0099 -0.4405 H 0 0 0 0 0 0 1.8796 10.3899 -0.6023 H 0 0 0 0 0 0 3.0128 4.3849 0.5263 H 0 0 0 0 0 0 3.5467 2.9314 -0.2440 H 0 0 0 0 0 0 1.9026 1.3410 -1.3326 H 0 0 0 0 0 0 -0.2527 0.1751 -0.9661 H 0 0 0 0 0 0 -1.9629 1.1611 0.5509 H 0 0 0 0 0 0 -1.5047 3.3173 1.7015 H 0 0 0 0 0 0 4.5782 7.5599 -4.4269 H 0 0 0 0 0 0 6.6074 8.8186 -5.0983 H 0 0 0 0 0 0 8.4674 9.1224 -3.5300 H 0 0 0 0 0 0 6.3205 6.8815 -0.5281 H 0 0 0 0 0 0 10.2176 8.4453 -2.1152 H 0 0 0 0 0 0 9.4251 9.9225 -1.5145 H 0 0 0 0 0 0 10.3549 8.9036 -0.4220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC03889774 > 10_R_12_8_13_11 > 53.4708 > 7.0876e-05 > 1 > 10_R_12_8_13_11 > 10_R_12_8_13_11 > ZINC03889774-4783 $$$$ ZINC03889775 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.2889 0.8730 -0.5125 C 0 0 0 0 0 0 -5.7849 1.1122 0.8357 N 0 0 0 0 0 0 -6.5641 0.2443 1.4987 C 0 0 0 0 0 0 -6.9674 -0.7901 0.9747 O 0 0 0 0 0 0 -6.8986 0.6774 2.8494 C 0 0 0 0 0 0 -6.0314 1.1072 3.8133 C 0 0 0 0 0 0 -4.6114 1.1350 3.8407 N 0 0 0 0 0 0 -4.0468 1.8085 4.8759 C 0 0 0 0 0 0 -2.8388 2.0095 5.0181 O 0 0 0 0 0 0 -5.0329 2.3624 5.8967 C 0 0 1 0 0 0 -5.0236 3.4495 5.8174 H 0 0 0 0 0 0 -6.6235 1.7567 5.3416 S 0 0 0 0 0 0 -4.6828 1.9236 7.3339 C 0 0 0 0 0 0 -5.6133 2.5178 8.3838 C 0 0 0 0 0 0 -5.4431 3.8695 8.7563 C 0 0 0 0 0 0 -6.2869 4.4576 9.7177 C 0 0 0 0 0 0 -7.3082 3.6967 10.3159 C 0 0 0 0 0 0 -7.4815 2.3477 9.9530 C 0 0 0 0 0 0 -6.6401 1.7531 8.9925 C 0 0 0 0 0 0 -6.8963 0.0923 8.5880 Cl 0 0 0 0 0 0 -3.7997 0.3185 2.9940 C 0 0 0 0 0 0 -2.7684 0.8871 2.2116 C 0 0 0 0 0 0 -1.9840 0.0702 1.3770 C 0 0 0 0 0 0 -2.2176 -1.3170 1.3200 C 0 0 0 0 0 0 -3.2376 -1.9043 2.1081 C 0 0 0 0 0 0 -4.0145 -1.0778 2.9428 C 0 0 0 0 0 0 -3.5297 -3.2498 2.1228 O 0 0 0 0 0 0 -2.8292 -4.0979 1.2253 C 0 0 0 0 0 0 -8.3071 0.6547 3.0949 C 0 0 0 0 0 0 -9.4435 0.6932 3.3222 N 0 0 0 0 0 0 -4.6676 1.7046 -0.8441 H 0 0 0 0 0 0 -4.6862 -0.0366 -0.5420 H 0 0 0 0 0 0 -6.1155 0.7578 -1.2156 H 0 0 0 0 0 0 -5.4948 1.9575 1.3002 H 0 0 0 0 0 0 -4.6551 0.8364 7.4019 H 0 0 0 0 0 0 -3.6687 2.2463 7.5752 H 0 0 0 0 0 0 -4.6613 4.4638 8.3055 H 0 0 0 0 0 0 -6.1508 5.4928 9.9971 H 0 0 0 0 0 0 -7.9580 4.1452 11.0534 H 0 0 0 0 0 0 -8.2647 1.7624 10.4122 H 0 0 0 0 0 0 -2.5708 1.9490 2.2517 H 0 0 0 0 0 0 -1.1954 0.5073 0.7820 H 0 0 0 0 0 0 -1.5939 -1.9117 0.6703 H 0 0 0 0 0 0 -4.7910 -1.5319 3.5420 H 0 0 0 0 0 0 -2.9811 -3.7940 0.1887 H 0 0 0 0 0 0 -3.2031 -5.1165 1.3279 H 0 0 0 0 0 0 -1.7611 -4.1152 1.4456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 3 0 0 0 M END > ZINC03889775 > 10_S_12_8_13_11 > 54.7871 > 4.76816e-05 > 1 > 10_S_12_8_13_11 > 10_S_12_8_13_11 > ZINC03889775-4784 $$$$ ZINC03889913 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.6561 0.3474 -4.8025 C 0 0 0 0 0 0 -6.1621 -0.0569 -3.4237 C 0 0 0 0 0 0 -7.1170 -0.3895 -2.4412 C 0 0 0 0 0 0 -6.7087 -0.7833 -1.1563 C 0 0 0 0 0 0 -5.3408 -0.8502 -0.8440 C 0 0 0 0 0 0 -4.3672 -0.5082 -1.8112 C 0 0 0 0 0 0 -4.7778 -0.1081 -3.1107 C 0 0 0 0 0 0 -3.7289 0.2647 -4.1554 C 0 0 0 0 0 0 -2.9748 -0.6106 -1.5410 N 0 0 0 0 0 0 -2.3299 -0.4590 -0.3714 C 0 0 0 0 0 0 -2.8749 -0.2117 0.7015 O 0 0 0 0 0 0 -0.8111 -0.5931 -0.4155 C 0 0 0 0 0 0 -0.1039 0.6831 0.0855 C 0 0 1 0 0 0 -0.4878 0.9899 1.0596 H 0 0 0 0 0 0 1.3929 0.4977 0.1897 C 0 0 0 0 0 0 2.1989 1.2089 -0.4626 N 0 0 0 0 0 0 1.4965 2.1800 -1.2618 C 0 0 0 0 0 0 1.9747 3.0668 -2.0382 N 0 0 0 0 0 0 3.4068 3.0889 -2.1415 N 0 0 0 0 0 0 4.0389 4.0372 -1.5604 C 0 0 0 0 0 0 3.5839 5.1495 -0.7150 C 0 0 0 0 0 0 4.2128 6.2693 -0.2392 C 0 0 0 0 0 0 3.2655 6.9763 0.5533 C 0 0 0 0 0 0 2.1201 6.2353 0.5149 C 0 0 0 0 0 0 2.2992 5.1217 -0.2447 O 0 0 0 0 0 0 -0.2746 2.0530 -1.0727 S 0 0 0 0 0 0 1.8389 -0.4879 1.0253 O 0 0 0 0 0 0 -6.1747 -0.2516 -5.5759 H 0 0 0 0 0 0 -7.7326 0.2030 -4.8983 H 0 0 0 0 0 0 -6.4444 1.4005 -4.9894 H 0 0 0 0 0 0 -8.1728 -0.3486 -2.6676 H 0 0 0 0 0 0 -7.4443 -1.0423 -0.4091 H 0 0 0 0 0 0 -5.0560 -1.1765 0.1455 H 0 0 0 0 0 0 -3.2948 -0.6363 -4.5889 H 0 0 0 0 0 0 -4.1341 0.8666 -4.9667 H 0 0 0 0 0 0 -2.9291 0.8587 -3.7125 H 0 0 0 0 0 0 -2.3929 -0.7238 -2.3541 H 0 0 0 0 0 0 -0.4690 -0.8512 -1.4183 H 0 0 0 0 0 0 -0.5519 -1.4372 0.2249 H 0 0 0 0 0 0 5.1223 4.0460 -1.7039 H 0 0 0 0 0 0 5.2370 6.5459 -0.4418 H 0 0 0 0 0 0 3.4038 7.9069 1.0848 H 0 0 0 0 0 0 1.1361 6.3448 0.9483 H 0 0 0 0 0 0 2.7794 -0.4252 0.9502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03889913 > 13_S_26_15_12_14 > -4.34027 > 5.40337e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03889913-4785 $$$$ ZINC03889914 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.6109 2.9543 2.1825 C 0 0 0 0 0 0 -0.6416 2.6489 1.0529 C 0 0 0 0 0 0 -1.0700 1.7966 0.0146 C 0 0 0 0 0 0 -0.2147 1.4961 -1.0584 C 0 0 0 0 0 0 1.0760 2.0485 -1.1034 C 0 0 0 0 0 0 1.5290 2.8957 -0.0656 C 0 0 0 0 0 0 0.6671 3.1992 1.0217 C 0 0 0 0 0 0 1.1571 4.1095 2.1451 C 0 0 0 0 0 0 2.8114 3.5076 -0.1061 N 0 0 0 0 0 0 3.9491 3.0413 -0.6487 C 0 0 0 0 0 0 4.0545 1.9721 -1.2442 O 0 0 0 0 0 0 5.1853 3.9180 -0.4793 C 0 0 0 0 0 0 6.2602 3.2301 0.3865 C 0 0 1 0 0 0 6.4832 2.2287 0.0151 H 0 0 0 0 0 0 7.5421 4.0287 0.4389 C 0 0 0 0 0 0 8.0133 4.4682 1.5199 N 0 0 0 0 0 0 7.1945 4.0920 2.6381 C 0 0 0 0 0 0 7.4365 4.4047 3.8486 N 0 0 0 0 0 0 6.4977 3.9498 4.8342 N 0 0 0 0 0 0 6.9411 3.1682 5.7438 C 0 0 0 0 0 0 8.2490 2.5256 5.9082 C 0 0 0 0 0 0 8.9215 2.0332 6.9947 C 0 0 0 0 0 0 10.1446 1.4873 6.5133 C 0 0 0 0 0 0 10.1284 1.6696 5.1606 C 0 0 0 0 0 0 8.9784 2.2855 4.7764 O 0 0 0 0 0 0 5.7682 3.1222 2.1147 S 0 0 0 0 0 0 8.1733 4.2625 -0.7510 O 0 0 0 0 0 0 -1.7119 4.0306 2.3236 H 0 0 0 0 0 0 -2.6042 2.5562 1.9738 H 0 0 0 0 0 0 -1.2629 2.5076 3.1141 H 0 0 0 0 0 0 -2.0620 1.3684 0.0317 H 0 0 0 0 0 0 -0.5499 0.8466 -1.8537 H 0 0 0 0 0 0 1.7052 1.8170 -1.9502 H 0 0 0 0 0 0 1.1036 5.1524 1.8331 H 0 0 0 0 0 0 0.5783 4.0021 3.0605 H 0 0 0 0 0 0 2.1884 3.8792 2.4143 H 0 0 0 0 0 0 2.8939 4.3551 0.4303 H 0 0 0 0 0 0 5.5781 4.1068 -1.4792 H 0 0 0 0 0 0 4.9215 4.8913 -0.0641 H 0 0 0 0 0 0 6.2466 2.9175 6.5496 H 0 0 0 0 0 0 8.5738 2.0688 8.0166 H 0 0 0 0 0 0 10.9349 1.0193 7.0825 H 0 0 0 0 0 0 10.8135 1.4326 4.3589 H 0 0 0 0 0 0 8.9414 4.7520 -0.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03889914 > 13_S_26_15_12_14 > -2.14648 > 0.000142489 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03889914-4786 $$$$ ZINC03889916 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3532 -8.0654 -4.7021 C 0 0 0 0 0 0 -4.7107 -7.7677 -3.3577 C 0 0 0 0 0 0 -5.4539 -8.0305 -2.1890 C 0 0 0 0 0 0 -4.9103 -7.7558 -0.9237 C 0 0 0 0 0 0 -3.6183 -7.2154 -0.8164 C 0 0 0 0 0 0 -2.8487 -6.9579 -1.9756 C 0 0 0 0 0 0 -3.3984 -7.2338 -3.2564 C 0 0 0 0 0 0 -2.5739 -6.9506 -4.5095 C 0 0 0 0 0 0 -1.5525 -6.3729 -1.9087 N 0 0 0 0 0 0 -0.6631 -6.3830 -0.9001 C 0 0 0 0 0 0 -0.8276 -6.9557 0.1743 O 0 0 0 0 0 0 0.6496 -5.6462 -1.1506 C 0 0 0 0 0 0 0.9770 -4.6378 -0.0290 C 0 0 1 0 0 0 0.9116 -5.1049 0.9548 H 0 0 0 0 0 0 2.3550 -4.0381 -0.1900 C 0 0 0 0 0 0 2.5355 -2.8002 -0.3293 N 0 0 0 0 0 0 1.2907 -2.0851 -0.2947 C 0 0 0 0 0 0 1.1869 -0.8221 -0.4147 N 0 0 0 0 0 0 -0.1384 -0.2921 -0.3671 N 0 0 0 0 0 0 -0.1595 0.9696 -0.2315 C 0 0 0 0 0 0 -1.3649 1.7820 -0.1502 C 0 0 0 0 0 0 -1.6058 3.1219 -0.0075 C 0 0 0 0 0 0 -3.0198 3.2852 0.0045 C 0 0 0 0 0 0 -3.5432 2.0313 -0.1320 C 0 0 0 0 0 0 -2.5502 1.1058 -0.2278 O 0 0 0 0 0 0 -0.1070 -3.2021 -0.0709 S 0 0 0 0 0 0 3.4110 -4.9066 -0.1831 O 0 0 0 0 0 0 -5.3270 -7.1854 -5.3451 H 0 0 0 0 0 0 -4.8323 -8.8830 -5.2010 H 0 0 0 0 0 0 -6.3975 -8.3577 -4.5888 H 0 0 0 0 0 0 -6.4515 -8.4405 -2.2544 H 0 0 0 0 0 0 -5.4868 -7.9516 -0.0316 H 0 0 0 0 0 0 -3.2406 -6.9949 0.1708 H 0 0 0 0 0 0 -1.5448 -7.2865 -4.3816 H 0 0 0 0 0 0 -2.9498 -7.4626 -5.3931 H 0 0 0 0 0 0 -2.5680 -5.8808 -4.7190 H 0 0 0 0 0 0 -1.2479 -5.9270 -2.7574 H 0 0 0 0 0 0 0.6378 -5.1444 -2.1188 H 0 0 0 0 0 0 1.4292 -6.4070 -1.2053 H 0 0 0 0 0 0 0.7749 1.5363 -0.1654 H 0 0 0 0 0 0 -0.8517 3.8904 0.0784 H 0 0 0 0 0 0 -3.5831 4.2023 0.1011 H 0 0 0 0 0 0 -4.5477 1.6347 -0.1778 H 0 0 0 0 0 0 4.1612 -4.3377 -0.2696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03889916 > 13_S_26_15_12_14 > -7.47793 > 8.32723e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03889916-4787 $$$$ ZINC03889998 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4545 -8.9069 -1.0154 C 0 0 0 0 0 0 -2.6567 -7.9669 -0.8256 C 0 0 0 0 0 0 -3.3163 -7.6169 -2.1677 C 0 0 0 0 0 0 -3.6820 -8.5385 0.1607 C 0 0 0 0 0 0 -4.2237 -9.8186 -0.0985 C 0 0 0 0 0 0 -5.1626 -10.3986 0.7727 C 0 0 0 0 0 0 -5.5806 -9.6978 1.9157 C 0 0 0 0 0 0 -5.0608 -8.4191 2.1838 C 0 0 0 0 0 0 -4.1056 -7.8291 1.3200 C 0 0 0 0 0 0 -3.6062 -6.5178 1.5521 N 0 0 0 0 0 0 -3.4502 -5.8525 2.7105 C 0 0 0 0 0 0 -3.7588 -6.2943 3.8138 O 0 0 0 0 0 0 -2.8480 -4.4489 2.6327 C 0 0 0 0 0 0 -2.0267 -4.0580 1.0503 S 0 0 0 0 0 0 -1.4165 -2.3512 1.2623 C 0 0 0 0 0 0 -0.7867 -1.6444 0.3804 N 0 0 0 0 0 0 -2.1756 -2.3578 3.2123 H 0 0 0 0 0 0 -0.3752 -0.3341 0.6710 C 0 0 0 0 0 0 -0.6122 0.1938 1.8977 C 0 0 0 0 0 0 -1.3276 -0.5774 2.9072 C 0 0 0 0 0 0 -1.5984 -0.1720 4.0333 O 0 0 0 0 0 0 -1.6892 -1.8146 2.5219 N 0 0 0 0 0 0 0.3922 0.3879 -0.3679 C 0 0 0 0 0 0 0.1223 0.1465 -1.7339 C 0 0 0 0 0 0 0.8305 0.8400 -2.7348 C 0 0 0 0 0 0 1.8132 1.7828 -2.3780 C 0 0 0 0 0 0 2.0872 2.0310 -1.0196 C 0 0 0 0 0 0 1.3789 1.3384 -0.0177 C 0 0 0 0 0 0 -1.7396 -9.8561 -1.4686 H 0 0 0 0 0 0 -0.7008 -8.4533 -1.6596 H 0 0 0 0 0 0 -0.9780 -9.1262 -0.0591 H 0 0 0 0 0 0 -2.2374 -7.0425 -0.4335 H 0 0 0 0 0 0 -3.7319 -8.4999 -2.6539 H 0 0 0 0 0 0 -4.1293 -6.9034 -2.0294 H 0 0 0 0 0 0 -2.5985 -7.1686 -2.8552 H 0 0 0 0 0 0 -3.9209 -10.3693 -0.9765 H 0 0 0 0 0 0 -5.5646 -11.3792 0.5618 H 0 0 0 0 0 0 -6.3059 -10.1358 2.5858 H 0 0 0 0 0 0 -5.4204 -7.8997 3.0596 H 0 0 0 0 0 0 -3.2346 -6.0473 0.7416 H 0 0 0 0 0 0 -2.1264 -4.3519 3.4448 H 0 0 0 0 0 0 -3.6500 -3.7327 2.8136 H 0 0 0 0 0 0 -0.2901 1.1927 2.1492 H 0 0 0 0 0 0 -0.6328 -0.5718 -2.0187 H 0 0 0 0 0 0 0.6180 0.6479 -3.7764 H 0 0 0 0 0 0 2.3570 2.3141 -3.1457 H 0 0 0 0 0 0 2.8435 2.7520 -0.7449 H 0 0 0 0 0 0 1.6135 1.5356 1.0175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03889998 > -27.1173 > 0.000131642 > 1 > ZINC03889998-4788 $$$$ ZINC03890038 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1000 8.5654 -0.9944 C 0 0 0 0 0 0 -0.2875 8.8329 -0.8638 O 0 0 0 0 0 0 -1.1542 7.7699 -0.7177 C 0 0 0 0 0 0 -0.7286 6.4176 -0.6749 C 0 0 0 0 0 0 -1.6501 5.3617 -0.5238 C 0 0 0 0 0 0 -3.0373 5.7004 -0.4150 C 0 0 0 0 0 0 -3.4741 7.0336 -0.4550 C 0 0 0 0 0 0 -2.5311 8.0793 -0.6068 C 0 0 0 0 0 0 -2.8771 9.4135 -0.6550 O 0 0 0 0 0 0 -4.2473 9.7646 -0.5464 C 0 0 0 0 0 0 -3.7233 4.4992 -0.2770 N 0 0 0 0 0 0 -4.7162 4.3463 -0.1737 H 0 0 0 0 0 0 -2.8247 3.4531 -0.2976 C 0 0 0 0 0 0 -1.5680 3.9344 -0.4421 C 0 0 0 0 0 0 -0.4530 3.0842 -0.4910 N 0 0 0 0 0 0 -0.7023 1.8046 -0.3755 C 0 0 0 0 0 0 -2.0036 1.2458 -0.1770 N 0 0 0 0 0 0 -3.1223 2.0282 -0.1710 C 0 0 0 0 0 0 -4.2804 1.6300 -0.0263 O 0 0 0 0 0 0 -2.1107 -0.1218 -0.1112 N 0 0 0 0 0 0 -1.8549 -0.7663 0.9820 C 0 0 0 0 0 0 -1.5460 -0.1543 2.2898 C 0 0 0 0 0 0 -2.5010 0.6739 2.9199 C 0 0 0 0 0 0 -2.2214 1.2697 4.1622 C 0 0 0 0 0 0 -0.9882 1.0318 4.7947 C 0 0 0 0 0 0 -0.0348 0.1943 4.1855 C 0 0 0 0 0 0 -0.3090 -0.4016 2.9370 C 0 0 0 0 0 0 0.6386 -1.2013 2.3621 O 0 0 0 0 0 0 -3.5116 2.3963 4.9870 Br 0 0 0 0 0 0 1.4944 8.0657 -0.1087 H 0 0 0 0 0 0 1.3076 7.9590 -1.8770 H 0 0 0 0 0 0 1.6373 9.5068 -1.1080 H 0 0 0 0 0 0 0.3102 6.1454 -0.7557 H 0 0 0 0 0 0 -4.5289 7.2310 -0.3679 H 0 0 0 0 0 0 -4.6657 9.4447 0.4088 H 0 0 0 0 0 0 -4.3450 10.8486 -0.6024 H 0 0 0 0 0 0 -4.8333 9.3382 -1.3615 H 0 0 0 0 0 0 0.0947 1.0598 -0.4196 H 0 0 0 0 0 0 -1.8510 -1.8559 0.9412 H 0 0 0 0 0 0 -3.4591 0.8548 2.4539 H 0 0 0 0 0 0 -0.7781 1.4921 5.7493 H 0 0 0 0 0 0 0.9062 0.0208 4.6865 H 0 0 0 0 0 0 1.4178 -1.3218 2.8842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC03890038 > 29.9665 > 0.00013249 > 1 > ZINC03890038-4789 $$$$ ZINC03890082 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.4782 1.7316 5.3805 C 0 0 0 0 0 0 -5.4159 2.6662 5.4876 O 0 0 0 0 0 0 -5.3441 3.6910 4.5661 C 0 0 0 0 0 0 -6.2476 3.8436 3.4878 C 0 0 0 0 0 0 -6.0971 4.8930 2.5586 C 0 0 0 0 0 0 -5.0668 5.8388 2.7508 C 0 0 0 0 0 0 -4.1381 5.6959 3.8072 C 0 0 0 0 0 0 -4.2861 4.6171 4.7062 C 0 0 0 0 0 0 -3.3838 4.4664 5.7261 O 0 0 0 0 0 0 -2.3299 3.5758 5.4013 C 0 0 0 0 0 0 -3.0721 6.5488 4.0031 O 0 0 0 0 0 0 -2.7248 7.4380 2.9505 C 0 0 0 0 0 0 -7.0019 4.9379 1.3823 C 0 0 0 0 0 0 -6.7237 5.2083 0.1670 N 0 0 0 0 0 0 -5.4160 5.4680 -0.2736 N 0 0 0 0 0 0 -4.2571 4.7556 -0.1748 C 0 0 0 0 0 0 -3.2117 5.4485 -0.6517 N 0 0 0 0 0 0 -3.7103 6.6328 -1.1460 N 0 0 0 0 0 0 -5.0182 6.5853 -0.9091 C 0 0 0 0 0 0 -6.1504 7.9309 -1.3383 S 0 0 0 0 0 0 -4.0476 3.4230 0.4306 C 0 0 0 0 0 0 -2.8245 2.9323 0.9796 C 0 0 0 0 0 0 -3.1372 1.7167 1.5180 C 0 0 0 0 0 0 -4.4730 1.5166 1.2622 N 0 0 0 0 0 0 -5.0011 0.7005 1.5384 H 0 0 0 0 0 0 -5.0402 2.5511 0.6113 N 0 0 0 0 0 0 -2.3259 0.7544 2.2609 C 0 0 0 0 0 0 -1.0984 1.1605 2.8300 C 0 0 0 0 0 0 -0.3083 0.2552 3.5648 C 0 0 0 0 0 0 -0.7372 -1.0737 3.7367 C 0 0 0 0 0 0 -1.9553 -1.4939 3.1714 C 0 0 0 0 0 0 -2.7442 -0.5850 2.4386 C 0 0 0 0 0 0 -7.4500 2.2200 5.4648 H 0 0 0 0 0 0 -6.4287 1.1795 4.4412 H 0 0 0 0 0 0 -6.4020 1.0081 6.1921 H 0 0 0 0 0 0 -7.0424 3.1321 3.3256 H 0 0 0 0 0 0 -4.9825 6.6579 2.0541 H 0 0 0 0 0 0 -2.7033 2.5711 5.1980 H 0 0 0 0 0 0 -1.7757 3.9240 4.5284 H 0 0 0 0 0 0 -1.6340 3.5120 6.2374 H 0 0 0 0 0 0 -2.5772 6.9083 2.0077 H 0 0 0 0 0 0 -3.4828 8.2104 2.8158 H 0 0 0 0 0 0 -1.7880 7.9375 3.1967 H 0 0 0 0 0 0 -8.0383 4.6755 1.6105 H 0 0 0 0 0 0 -5.2293 8.6353 -2.0002 H 0 0 0 0 0 0 -1.8695 3.4354 0.9903 H 0 0 0 0 0 0 -0.7583 2.1787 2.7104 H 0 0 0 0 0 0 0.6272 0.5815 3.9962 H 0 0 0 0 0 0 -0.1311 -1.7701 4.2990 H 0 0 0 0 0 0 -2.2835 -2.5156 3.2980 H 0 0 0 0 0 0 -3.6695 -0.9339 2.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03890082 > 61.5013 > 6.06013e-05 > 1 > ZINC03890082-4790 $$$$ ZINC03890084 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.4521 -2.4479 -1.9211 C 0 0 0 0 0 0 -7.7365 -1.8034 -0.5535 C 0 0 0 0 0 0 -7.4217 -2.7681 0.6026 C 0 0 0 0 0 0 -6.9712 -0.5124 -0.3989 C 0 0 0 0 0 0 -5.6932 -0.4090 -0.4012 N 0 0 0 0 0 0 -5.2759 0.8552 -0.2464 N 0 0 0 0 0 0 -3.9103 1.1411 -0.2265 C 0 0 0 0 0 0 -3.0584 0.1762 -0.3338 N 0 0 0 0 0 0 -3.6118 2.5690 -0.0636 C 0 0 0 0 0 0 -2.3450 3.0714 -0.0312 C 0 0 0 0 0 0 -1.0453 2.4146 -0.2486 C 0 0 0 0 0 0 -0.7304 1.7977 -1.4783 C 0 0 0 0 0 0 0.5354 1.2154 -1.6817 C 0 0 0 0 0 0 1.5140 1.2681 -0.6643 C 0 0 0 0 0 0 1.2021 1.8892 0.5618 C 0 0 0 0 0 0 -0.0654 2.4694 0.7634 C 0 0 0 0 0 0 2.7459 0.6814 -0.8203 O 0 0 0 0 0 0 3.6126 1.1304 -1.7599 C 0 0 0 0 0 0 3.4050 2.0774 -2.5215 O 0 0 0 0 0 0 4.8667 0.3751 -1.7991 C 0 0 0 0 0 0 5.9499 0.5671 -2.6186 C 0 0 0 0 0 0 7.0048 -0.3633 -2.3772 C 0 0 0 0 0 0 6.7111 -1.2530 -1.3760 C 0 0 0 0 0 0 5.1266 -0.9663 -0.7054 S 0 0 0 0 0 0 -4.7254 3.5464 0.0943 C 0 0 0 0 0 0 -4.5241 4.7501 0.2586 O 0 0 0 0 0 0 -6.0464 3.0848 0.0517 N 0 0 0 0 0 0 -6.2688 1.8201 -0.1099 C 0 0 0 0 0 0 -7.8664 0.9965 -0.1965 S 0 0 0 0 0 0 -6.4008 -2.7198 -2.0281 H 0 0 0 0 0 0 -8.0408 -3.3558 -2.0556 H 0 0 0 0 0 0 -7.7047 -1.7725 -2.7397 H 0 0 0 0 0 0 -8.8036 -1.5798 -0.5123 H 0 0 0 0 0 0 -8.0099 -3.6826 0.5202 H 0 0 0 0 0 0 -6.3691 -3.0550 0.6134 H 0 0 0 0 0 0 -7.6528 -2.3192 1.5697 H 0 0 0 0 0 0 -3.5647 -0.6952 -0.4239 H 0 0 0 0 0 0 -2.2224 4.1364 0.1021 H 0 0 0 0 0 0 -1.4704 1.7550 -2.2635 H 0 0 0 0 0 0 0.7540 0.7317 -2.6221 H 0 0 0 0 0 0 1.9391 1.9233 1.3503 H 0 0 0 0 0 0 -0.2882 2.9499 1.7046 H 0 0 0 0 0 0 6.0137 1.3383 -3.3734 H 0 0 0 0 0 0 7.9276 -0.3455 -2.9396 H 0 0 0 0 0 0 7.3225 -2.0566 -0.9903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 M END > ZINC03890084 > 44.5666 > 5.2054e-05 > 1 > ZINC03890084-4791 $$$$ ZINC03890103 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.7587 8.0693 1.3037 C 0 0 0 0 0 0 2.0926 6.6900 1.3041 O 0 0 0 0 0 0 1.0771 5.7646 1.1826 C 0 0 0 0 0 0 -0.2882 6.1204 1.0384 C 0 0 0 0 0 0 -1.2938 5.1403 0.9161 C 0 0 0 0 0 0 -0.8901 3.7665 0.9431 C 0 0 0 0 0 0 0.4568 3.3984 1.0857 C 0 0 0 0 0 0 1.4513 4.3996 1.2065 C 0 0 0 0 0 0 2.7948 4.1228 1.3489 O 0 0 0 0 0 0 3.2081 2.7665 1.3976 C 0 0 0 0 0 0 -2.0514 3.0149 0.8055 N 0 0 0 0 0 0 -2.1564 2.0107 0.7883 H 0 0 0 0 0 0 -3.1352 3.8613 0.6979 C 0 0 0 0 0 0 -2.7172 5.1470 0.7599 C 0 0 0 0 0 0 -3.6170 6.2203 0.6772 N 0 0 0 0 0 0 -4.8777 5.9019 0.5288 C 0 0 0 0 0 0 -5.3690 4.5634 0.4155 N 0 0 0 0 0 0 -4.5375 3.4867 0.5294 C 0 0 0 0 0 0 -4.8745 2.3026 0.4559 O 0 0 0 0 0 0 -6.7267 4.3844 0.3137 N 0 0 0 0 0 0 -7.3446 4.5332 -0.8140 C 0 0 0 0 0 0 -6.7040 4.7799 -2.1210 C 0 0 0 0 0 0 -5.8105 3.8270 -2.6613 C 0 0 0 0 0 0 -5.1929 4.0482 -3.9075 C 0 0 0 0 0 0 -5.4729 5.2229 -4.6302 C 0 0 0 0 0 0 -6.3715 6.1709 -4.1077 C 0 0 0 0 0 0 -6.9906 5.9547 -2.8588 C 0 0 0 0 0 0 -7.8508 6.9061 -2.3820 O 0 0 0 0 0 0 -6.7539 7.7583 -5.0874 Br 0 0 0 0 0 0 1.2886 8.3652 0.3650 H 0 0 0 0 0 0 1.0992 8.3200 2.1356 H 0 0 0 0 0 0 2.6687 8.6584 1.4161 H 0 0 0 0 0 0 -0.6091 7.1483 1.0167 H 0 0 0 0 0 0 0.7043 2.3508 1.0999 H 0 0 0 0 0 0 2.9623 2.2421 0.4734 H 0 0 0 0 0 0 4.2902 2.7260 1.5215 H 0 0 0 0 0 0 2.7596 2.2437 2.2432 H 0 0 0 0 0 0 -5.6581 6.6636 0.4753 H 0 0 0 0 0 0 -8.4340 4.4875 -0.8067 H 0 0 0 0 0 0 -5.5999 2.9143 -2.1203 H 0 0 0 0 0 0 -4.5080 3.3148 -4.3093 H 0 0 0 0 0 0 -5.0025 5.3979 -5.5869 H 0 0 0 0 0 0 -7.9419 7.6244 -2.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC03890103 > 37.1463 > 8.35311e-05 > 1 > ZINC03890103-4792 $$$$ ZINC03890127 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.0590 -4.4581 0.9434 C 0 0 0 0 0 0 3.0658 -3.4536 0.3470 C 0 0 0 0 0 0 2.0308 -2.9668 1.3711 C 0 0 0 0 0 0 1.0600 -1.9727 0.7635 C 0 0 0 0 0 0 1.2150 -0.6351 0.9089 C 0 0 0 0 0 0 0.2493 0.2856 0.3162 C 0 0 0 0 0 0 0.3171 1.5101 0.3948 O 0 0 0 0 0 0 -0.7583 -0.3155 -0.3464 N 0 0 0 0 0 0 -0.9012 -1.7001 -0.4745 C 0 0 0 0 0 0 -0.0317 -2.4981 0.0588 N 0 0 0 0 0 0 -1.4569 0.2776 -0.7777 H 0 0 0 0 0 0 -2.0076 -2.1467 -1.1910 N 0 0 0 0 0 0 -3.0642 -1.5467 -1.8467 C 0 0 0 0 0 0 -3.1546 -0.2215 -1.8744 N 0 0 0 0 0 0 -4.2009 0.3160 -2.5177 C 0 0 0 0 0 0 -4.3522 1.7147 -2.5701 C 0 0 0 0 0 0 -5.4499 2.2999 -3.2313 C 0 0 0 0 0 0 -6.4144 1.4815 -3.8465 C 0 0 0 0 0 0 -6.2767 0.0824 -3.8042 C 0 0 0 0 0 0 -5.1665 -0.4986 -3.1480 C 0 0 0 0 0 0 -4.9617 -1.8916 -3.0662 C 0 0 0 0 0 0 -3.9073 -2.3978 -2.4006 N 0 0 0 0 0 0 -5.8423 -2.9008 -3.6844 C 0 0 0 0 0 0 -6.4864 -3.8735 -2.8886 C 0 0 0 0 0 0 -7.3309 -4.8397 -3.4707 C 0 0 0 0 0 0 -7.5366 -4.8455 -4.8630 C 0 0 0 0 0 0 -6.8935 -3.8882 -5.6700 C 0 0 0 0 0 0 -6.0498 -2.9252 -5.0818 C 0 0 0 0 0 0 -7.7636 2.1893 -4.6496 Cl 0 0 0 0 0 0 4.7783 -4.7860 0.1925 H 0 0 0 0 0 0 4.6187 -4.0177 1.7691 H 0 0 0 0 0 0 3.5458 -5.3434 1.3199 H 0 0 0 0 0 0 2.5508 -3.9124 -0.4983 H 0 0 0 0 0 0 3.6119 -2.5991 -0.0546 H 0 0 0 0 0 0 2.5319 -2.5090 2.2252 H 0 0 0 0 0 0 1.4659 -3.8132 1.7645 H 0 0 0 0 0 0 2.0529 -0.2340 1.4589 H 0 0 0 0 0 0 -2.0922 -3.1461 -1.2746 H 0 0 0 0 0 0 -3.6137 2.3401 -2.0915 H 0 0 0 0 0 0 -5.5575 3.3744 -3.2645 H 0 0 0 0 0 0 -7.0345 -0.5281 -4.2729 H 0 0 0 0 0 0 -6.3247 -3.8749 -1.8201 H 0 0 0 0 0 0 -7.8176 -5.5775 -2.8489 H 0 0 0 0 0 0 -8.1825 -5.5868 -5.3119 H 0 0 0 0 0 0 -7.0444 -3.8950 -6.7401 H 0 0 0 0 0 0 -5.5530 -2.1971 -5.7067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 37 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 12 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890127 > -112.202 > 9.17576e-05 > 1 > ZINC03890127-4793 $$$$ ZINC03890127 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.1024 -4.1049 0.1054 C 0 0 0 0 0 0 2.7988 -3.3198 -0.0823 C 0 0 0 0 0 0 2.1437 -2.9445 1.2598 C 0 0 0 0 0 0 0.9101 -2.0638 1.1194 C 0 0 0 0 0 0 0.6836 -0.9817 1.8878 C 0 0 0 0 0 0 -0.5173 -0.1774 1.6655 C 0 0 0 0 0 0 -0.7563 0.8043 2.3623 O 0 0 0 0 0 0 -1.3773 -0.5799 0.6350 N 0 0 0 0 0 0 -1.1124 -1.6274 -0.0865 C 0 0 0 0 0 0 0.0179 -2.4144 0.1201 N 0 0 0 0 0 0 0.2857 -3.1873 -0.4678 H 0 0 0 0 0 0 -1.9329 -2.0807 -1.1154 N 0 0 0 0 0 0 -2.9511 -1.4924 -1.8373 C 0 0 0 0 0 0 -2.9118 -0.1976 -2.1101 N 0 0 0 0 0 0 -3.9129 0.3250 -2.8249 C 0 0 0 0 0 0 -3.9488 1.7063 -3.0921 C 0 0 0 0 0 0 -4.9976 2.2736 -3.8419 C 0 0 0 0 0 0 -6.0274 1.4526 -4.3361 C 0 0 0 0 0 0 -6.0045 0.0691 -4.0825 C 0 0 0 0 0 0 -4.9440 -0.4945 -3.3353 C 0 0 0 0 0 0 -4.8501 -1.8712 -3.0441 C 0 0 0 0 0 0 -3.8404 -2.3576 -2.2972 N 0 0 0 0 0 0 -5.8055 -2.8884 -3.5212 C 0 0 0 0 0 0 -6.5321 -3.6757 -2.6011 C 0 0 0 0 0 0 -7.4483 -4.6485 -3.0479 C 0 0 0 0 0 0 -7.6441 -4.8478 -4.4275 C 0 0 0 0 0 0 -6.9203 -4.0768 -5.3563 C 0 0 0 0 0 0 -6.0053 -3.1059 -4.9029 C 0 0 0 0 0 0 -7.3164 2.1378 -5.2506 Cl 0 0 0 0 0 0 4.5483 -4.3568 -0.8574 H 0 0 0 0 0 0 4.8365 -3.5248 0.6659 H 0 0 0 0 0 0 3.9307 -5.0370 0.6449 H 0 0 0 0 0 0 2.1186 -3.9183 -0.6880 H 0 0 0 0 0 0 3.0084 -2.4125 -0.6516 H 0 0 0 0 0 0 2.8756 -2.4160 1.8735 H 0 0 0 0 0 0 1.8725 -3.8413 1.8191 H 0 0 0 0 0 0 1.3726 -0.6868 2.6648 H 0 0 0 0 0 0 -2.0217 -3.0709 -1.2381 H 0 0 0 0 0 0 -3.1594 2.3269 -2.6950 H 0 0 0 0 0 0 -5.0173 3.3365 -4.0332 H 0 0 0 0 0 0 -6.8107 -0.5417 -4.4607 H 0 0 0 0 0 0 -6.3798 -3.5260 -1.5417 H 0 0 0 0 0 0 -7.9991 -5.2415 -2.3319 H 0 0 0 0 0 0 -8.3462 -5.5936 -4.7724 H 0 0 0 0 0 0 -7.0655 -4.2311 -6.4160 H 0 0 0 0 0 0 -5.4484 -2.5195 -5.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 37 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 2 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890127 > -95.0625 > 0.000100575 > 1 > ZINC03890127-4794 $$$$ ZINC03890135 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4302 1.7886 -5.4879 C 0 0 0 0 0 0 -1.1845 1.0060 -5.8692 C 0 0 0 0 0 0 -0.9951 0.6372 -7.2182 C 0 0 0 0 0 0 0.1462 -0.0888 -7.6047 C 0 0 0 0 0 0 1.1088 -0.4463 -6.6447 C 0 0 0 0 0 0 0.9277 -0.0826 -5.2974 C 0 0 0 0 0 0 -0.2244 0.6369 -4.8933 C 0 0 0 0 0 0 -0.4402 1.0513 -3.5480 N 0 0 0 0 0 0 0.0456 0.5230 -2.4111 C 0 0 0 0 0 0 0.7625 -0.4731 -2.3617 O 0 0 0 0 0 0 -0.3717 1.2214 -1.1176 C 0 0 0 0 0 0 0.7353 1.2116 -0.0386 C 0 0 2 0 0 0 1.2697 0.2608 -0.0213 H 0 0 0 0 0 0 0.1748 1.4143 1.3628 C 0 0 0 0 0 0 -0.7411 0.7307 1.8109 O 0 0 0 0 0 0 0.7553 2.3997 2.0478 N 0 0 0 0 0 0 1.7355 3.1634 1.4305 C 0 0 0 0 0 0 2.3478 4.1451 2.0125 N 0 0 0 0 0 0 2.0209 4.4480 3.3364 C 0 0 0 0 0 0 1.0547 5.4373 3.6178 C 0 0 0 0 0 0 0.7176 5.7403 4.9512 C 0 0 0 0 0 0 1.3513 5.0621 6.0103 C 0 0 0 0 0 0 2.3275 4.0853 5.7349 C 0 0 0 0 0 0 2.6651 3.7820 4.4017 C 0 0 0 0 0 0 1.9354 2.5397 -0.2548 S 0 0 0 0 0 0 2.5153 -1.3226 -7.1234 Cl 0 0 0 0 0 0 -2.1617 2.7757 -5.1112 H 0 0 0 0 0 0 -3.0902 1.9274 -6.3448 H 0 0 0 0 0 0 -2.9944 1.2592 -4.7193 H 0 0 0 0 0 0 -1.7243 0.9082 -7.9680 H 0 0 0 0 0 0 0.2884 -0.3693 -8.6382 H 0 0 0 0 0 0 1.6948 -0.3611 -4.5906 H 0 0 0 0 0 0 -1.0919 1.8098 -3.4340 H 0 0 0 0 0 0 -1.2542 0.6916 -0.7558 H 0 0 0 0 0 0 -0.6878 2.2453 -1.3182 H 0 0 0 0 0 0 0.4698 2.6046 2.9925 H 0 0 0 0 0 0 0.5696 5.9675 2.8107 H 0 0 0 0 0 0 -0.0237 6.4975 5.1615 H 0 0 0 0 0 0 1.0952 5.2972 7.0335 H 0 0 0 0 0 0 2.8222 3.5717 6.5466 H 0 0 0 0 0 0 3.4213 3.0368 4.1991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03890135 > 12_R_25_14_11_13 > -21.5794 > 0.000122137 > 1 > 12_R_25_14_11_13 > 12_R_25_14_11_13 > ZINC03890135-4795 $$$$ ZINC03890167 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9107 0.8878 -1.8594 C 0 0 0 0 0 0 -1.6870 1.7685 -1.2107 C 0 0 0 0 0 0 -1.7173 3.2588 -1.4996 C 0 0 0 0 0 0 -3.0494 3.6982 -1.9515 N 0 0 0 0 0 0 -3.3790 3.7476 -3.2573 C 0 0 0 0 0 0 -2.6341 3.4068 -4.1805 O 0 0 0 0 0 0 -4.7877 4.2518 -3.5568 C 0 0 2 0 0 0 -4.7152 5.2502 -3.9914 H 0 0 0 0 0 0 -5.5656 4.4138 -1.9484 S 0 0 0 0 0 0 -4.0532 4.0145 -1.0261 C 0 0 0 0 0 0 -3.8333 3.9805 0.2497 N 0 0 0 0 0 0 -4.9074 4.2945 1.0784 C 0 0 0 0 0 0 -5.0826 5.6164 1.5407 C 0 0 0 0 0 0 -6.1615 5.9357 2.3877 C 0 0 0 0 0 0 -7.0653 4.9305 2.7845 C 0 0 0 0 0 0 -6.8858 3.6081 2.3390 C 0 0 0 0 0 0 -5.8069 3.2885 1.4929 C 0 0 0 0 0 0 -8.1141 5.2266 3.6030 O 0 0 0 0 0 0 -5.5556 3.2874 -4.4878 C 0 0 0 0 0 0 -5.4116 3.6802 -5.9575 C 0 0 0 0 0 0 -6.3324 4.2786 -6.5065 O 0 0 0 0 0 0 -4.2544 3.3452 -6.5533 N 0 0 0 0 0 0 -3.8399 3.5647 -7.8929 C 0 0 0 0 0 0 -2.4520 3.5525 -8.1488 C 0 0 0 0 0 0 -1.9666 3.7447 -9.4570 C 0 0 0 0 0 0 -2.8657 3.9421 -10.5206 C 0 0 0 0 0 0 -4.2510 3.9435 -10.2771 C 0 0 0 0 0 0 -4.7401 3.7515 -8.9700 C 0 0 0 0 0 0 -2.3979 4.1257 -11.7770 F 0 0 0 0 0 0 -0.9279 -0.1623 -1.6059 H 0 0 0 0 0 0 -0.2474 1.2008 -2.6532 H 0 0 0 0 0 0 -2.3378 1.4190 -0.4206 H 0 0 0 0 0 0 -1.4051 3.7985 -0.6040 H 0 0 0 0 0 0 -0.9624 3.5004 -2.2504 H 0 0 0 0 0 0 -4.3895 6.3908 1.2462 H 0 0 0 0 0 0 -6.2824 6.9533 2.7275 H 0 0 0 0 0 0 -7.5750 2.8367 2.6498 H 0 0 0 0 0 0 -5.6749 2.2684 1.1635 H 0 0 0 0 0 0 -8.1502 6.1339 3.8624 H 0 0 0 0 0 0 -5.2426 2.2512 -4.3496 H 0 0 0 0 0 0 -6.6192 3.3111 -4.2469 H 0 0 0 0 0 0 -3.5379 2.9935 -5.9269 H 0 0 0 0 0 0 -1.7477 3.4030 -7.3426 H 0 0 0 0 0 0 -0.9042 3.7412 -9.6495 H 0 0 0 0 0 0 -4.9387 4.0898 -11.0965 H 0 0 0 0 0 0 -5.8092 3.7457 -8.8176 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890167 > 7_R_9_5_19_8 > -13.0677 > 0.000114418 > 1 > 7_R_9_5_19_8 > 7_R_9_5_19_8 > ZINC03890167-4796 $$$$ ZINC03890170 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4261 5.0716 1.8184 C 0 0 0 0 0 0 -3.5569 4.2716 1.1830 C 0 0 0 0 0 0 -2.3623 4.7655 0.3876 C 0 0 0 0 0 0 -1.0948 4.2729 0.9561 N 0 0 0 0 0 0 -0.3796 4.9949 1.8414 C 0 0 0 0 0 0 -0.6697 6.1359 2.2120 O 0 0 0 0 0 0 0.8786 4.3146 2.3733 C 0 0 1 0 0 0 0.7012 4.0186 3.4086 H 0 0 0 0 0 0 1.0319 2.8161 1.3992 S 0 0 0 0 0 0 -0.5668 3.0346 0.5661 C 0 0 0 0 0 0 -1.1956 2.2595 -0.2590 N 0 0 0 0 0 0 -0.5824 1.0492 -0.5724 C 0 0 0 0 0 0 0.2139 0.9398 -1.7324 C 0 0 0 0 0 0 0.8271 -0.2847 -2.0605 C 0 0 0 0 0 0 0.6379 -1.4097 -1.2339 C 0 0 0 0 0 0 -0.1678 -1.3100 -0.0848 C 0 0 0 0 0 0 -0.7816 -0.0861 0.2430 C 0 0 0 0 0 0 1.2265 -2.6002 -1.5398 O 0 0 0 0 0 0 2.1203 5.2260 2.2535 C 0 0 0 0 0 0 2.3655 6.0256 3.5326 C 0 0 0 0 0 0 3.2524 5.6629 4.3002 O 0 0 0 0 0 0 1.5662 7.0872 3.7343 N 0 0 0 0 0 0 1.5580 8.0119 4.8111 C 0 0 0 0 0 0 0.3656 8.7342 5.0314 C 0 0 0 0 0 0 0.2881 9.6825 6.0699 C 0 0 0 0 0 0 1.4049 9.9220 6.8908 C 0 0 0 0 0 0 2.6013 9.2157 6.6710 C 0 0 0 0 0 0 2.6826 8.2665 5.6333 C 0 0 0 0 0 0 1.3292 10.8341 7.8875 F 0 0 0 0 0 0 -4.3162 6.1466 1.8032 H 0 0 0 0 0 0 -5.2625 4.6615 2.3659 H 0 0 0 0 0 0 -3.6996 3.2000 1.2195 H 0 0 0 0 0 0 -2.3711 5.8567 0.3572 H 0 0 0 0 0 0 -2.4794 4.4563 -0.6523 H 0 0 0 0 0 0 0.3574 1.7964 -2.3746 H 0 0 0 0 0 0 1.4366 -0.3482 -2.9494 H 0 0 0 0 0 0 -0.3183 -2.1750 0.5444 H 0 0 0 0 0 0 -1.4043 -0.0240 1.1234 H 0 0 0 0 0 0 1.7374 -2.5796 -2.3337 H 0 0 0 0 0 0 3.0078 4.6179 2.0741 H 0 0 0 0 0 0 2.0480 5.9049 1.4023 H 0 0 0 0 0 0 0.7900 7.1668 3.0853 H 0 0 0 0 0 0 -0.5019 8.5617 4.4102 H 0 0 0 0 0 0 -0.6271 10.2295 6.2405 H 0 0 0 0 0 0 3.4585 9.4057 7.2995 H 0 0 0 0 0 0 3.6189 7.7498 5.4827 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890170 > 7_S_9_5_19_8 > -12.9714 > 0.000140971 > 1 > 7_S_9_5_19_8 > 7_S_9_5_19_8 > ZINC03890170-4797 $$$$ ZINC03890218 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1559 5.5276 7.3506 C 0 0 0 0 0 0 1.4942 5.1745 5.9171 C 0 0 0 0 0 0 2.4748 4.2002 5.6405 C 0 0 0 0 0 0 2.7930 3.8755 4.3080 C 0 0 0 0 0 0 2.1269 4.5164 3.2414 C 0 0 0 0 0 0 1.1591 5.5041 3.5206 C 0 0 0 0 0 0 0.8409 5.8292 4.8532 C 0 0 0 0 0 0 2.4320 4.1883 1.9182 N 0 0 0 0 0 0 1.8084 3.1965 1.3662 C 0 0 0 0 0 0 0.8381 2.4468 2.0155 N 0 0 0 0 0 0 0.2439 1.4494 1.3605 C 0 0 0 0 0 0 -0.6633 0.7747 1.8391 O 0 0 0 0 0 0 0.7773 1.2199 -0.0474 C 0 0 2 0 0 0 1.3091 0.2679 -0.0235 H 0 0 0 0 0 0 1.9771 2.5401 -0.3099 S 0 0 0 0 0 0 -0.3497 1.2143 -1.1054 C 0 0 0 0 0 0 0.0412 0.4903 -2.3930 C 0 0 0 0 0 0 0.7418 -0.5172 -2.3343 O 0 0 0 0 0 0 -0.4469 1.0147 -3.5310 N 0 0 0 0 0 0 -0.2604 0.5867 -4.8754 C 0 0 0 0 0 0 0.8494 -0.1922 -5.2851 C 0 0 0 0 0 0 1.0016 -0.5675 -6.6328 C 0 0 0 0 0 0 0.0535 -0.1623 -7.5885 C 0 0 0 0 0 0 -1.0456 0.6224 -7.1953 C 0 0 0 0 0 0 -1.2069 1.0026 -5.8459 C 0 0 0 0 0 0 -2.4078 1.8494 -5.4586 C 0 0 0 0 0 0 1.7992 6.3355 7.7000 H 0 0 0 0 0 0 0.1185 5.8518 7.4382 H 0 0 0 0 0 0 1.2957 4.6683 8.0071 H 0 0 0 0 0 0 2.9913 3.7014 6.4479 H 0 0 0 0 0 0 3.5509 3.1320 4.1068 H 0 0 0 0 0 0 0.6572 6.0161 2.7122 H 0 0 0 0 0 0 0.0972 6.5869 5.0534 H 0 0 0 0 0 0 0.5707 2.6707 2.9614 H 0 0 0 0 0 0 -1.2270 0.6944 -0.7177 H 0 0 0 0 0 0 -0.6664 2.2355 -1.3186 H 0 0 0 0 0 0 -1.0776 1.7903 -3.4188 H 0 0 0 0 0 0 1.6052 -0.5088 -4.5820 H 0 0 0 0 0 0 1.8505 -1.1653 -6.9312 H 0 0 0 0 0 0 0.1712 -0.4510 -8.6231 H 0 0 0 0 0 0 -1.7654 0.9300 -7.9400 H 0 0 0 0 0 0 -2.0855 2.8209 -5.0838 H 0 0 0 0 0 0 -3.0635 2.0223 -6.3124 H 0 0 0 0 0 0 -2.9947 1.3499 -4.6871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03890218 > 13_R_15_11_16_14 > -24.3336 > 0.000119524 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03890218-4798 $$$$ ZINC03890220 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5252 0.7841 -0.1620 C 0 0 0 0 0 0 1.2100 1.5255 -0.0399 C 0 0 0 0 0 0 0.1141 0.9208 0.6086 C 0 0 0 0 0 0 -1.1087 1.6097 0.7217 C 0 0 0 0 0 0 -1.2486 2.9043 0.1772 C 0 0 0 0 0 0 -0.1462 3.5128 -0.4589 C 0 0 0 0 0 0 1.0768 2.8242 -0.5719 C 0 0 0 0 0 0 -2.4639 3.5858 0.2775 N 0 0 0 0 0 0 -3.3615 3.3896 -0.6353 C 0 0 0 0 0 0 -3.1761 2.5460 -1.7211 N 0 0 0 0 0 0 -4.1563 2.4156 -2.6152 C 0 0 0 0 0 0 -4.0541 1.7370 -3.6331 O 0 0 0 0 0 0 -5.4206 3.1937 -2.2755 C 0 0 1 0 0 0 -6.1803 2.4520 -2.0254 H 0 0 0 0 0 0 -5.0094 4.1184 -0.7831 S 0 0 0 0 0 0 -5.8767 4.1038 -3.4387 C 0 0 0 0 0 0 -7.3564 4.4774 -3.3625 C 0 0 0 0 0 0 -8.1715 3.6507 -2.9606 O 0 0 0 0 0 0 -7.6693 5.7177 -3.7771 N 0 0 0 0 0 0 -8.9374 6.3623 -3.8207 C 0 0 0 0 0 0 -10.0242 5.9723 -3.0003 C 0 0 0 0 0 0 -11.2504 6.6601 -3.0625 C 0 0 0 0 0 0 -11.4033 7.7502 -3.9370 C 0 0 0 0 0 0 -10.3266 8.1545 -4.7469 C 0 0 0 0 0 0 -9.0937 7.4701 -4.6919 C 0 0 0 0 0 0 -7.9538 7.9349 -5.5828 C 0 0 0 0 0 0 2.5429 0.1977 -1.0809 H 0 0 0 0 0 0 3.3646 1.4798 -0.1815 H 0 0 0 0 0 0 2.6704 0.1075 0.6807 H 0 0 0 0 0 0 0.2066 -0.0715 1.0260 H 0 0 0 0 0 0 -1.9403 1.1402 1.2275 H 0 0 0 0 0 0 -0.2359 4.5107 -0.8634 H 0 0 0 0 0 0 1.9122 3.3000 -1.0650 H 0 0 0 0 0 0 -2.3023 2.0583 -1.8430 H 0 0 0 0 0 0 -5.2551 4.9986 -3.4781 H 0 0 0 0 0 0 -5.7403 3.5918 -4.3926 H 0 0 0 0 0 0 -6.9100 6.2538 -4.1618 H 0 0 0 0 0 0 -9.9386 5.1498 -2.3062 H 0 0 0 0 0 0 -12.0726 6.3496 -2.4345 H 0 0 0 0 0 0 -12.3452 8.2776 -3.9841 H 0 0 0 0 0 0 -10.4561 8.9958 -5.4122 H 0 0 0 0 0 0 -7.6106 7.1198 -6.2207 H 0 0 0 0 0 0 -8.2659 8.7535 -6.2321 H 0 0 0 0 0 0 -7.1171 8.2882 -4.9800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03890220 > 13_S_15_11_16_14 > -24.3267 > 0.000149811 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03890220-4799 $$$$ ZINC03890240 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8580 -3.7226 8.1696 C 0 0 0 0 0 0 3.9830 -3.8109 6.9180 C 0 0 0 0 0 0 2.8991 -2.9056 7.0661 O 0 0 0 0 0 0 1.9764 -2.8182 6.0465 C 0 0 0 0 0 0 0.9116 -1.9141 6.2281 C 0 0 0 0 0 0 -0.0777 -1.7549 5.2394 C 0 0 0 0 0 0 -0.0096 -2.4955 4.0422 C 0 0 0 0 0 0 1.0439 -3.4163 3.8591 C 0 0 0 0 0 0 2.0329 -3.5741 4.8493 C 0 0 0 0 0 0 -0.9958 -2.3395 3.0706 N 0 0 0 0 0 0 -0.7117 -1.5487 2.0911 C 0 0 0 0 0 0 -1.6455 -1.3396 1.0976 N 0 0 0 0 0 0 -1.3467 -0.5099 0.0966 C 0 0 0 0 0 0 -2.1387 -0.2206 -0.7955 O 0 0 0 0 0 0 0.0635 0.0647 0.1539 C 0 0 2 0 0 0 0.6140 -0.3861 -0.6730 H 0 0 0 0 0 0 0.7525 -0.5488 1.7020 S 0 0 0 0 0 0 0.0715 1.6076 0.0655 C 0 0 0 0 0 0 1.4152 2.1692 -0.3968 C 0 0 0 0 0 0 2.0403 1.5928 -1.2832 O 0 0 0 0 0 0 1.8191 3.3029 0.2039 N 0 0 0 0 0 0 3.0143 4.0467 0.0040 C 0 0 0 0 0 0 3.0207 5.3903 0.4384 C 0 0 0 0 0 0 4.1751 6.1837 0.2908 C 0 0 0 0 0 0 5.3371 5.6383 -0.2845 C 0 0 0 0 0 0 5.3457 4.2974 -0.7086 C 0 0 0 0 0 0 4.1929 3.5014 -0.5625 C 0 0 0 0 0 0 6.8950 6.7112 -0.4808 Br 0 0 0 0 0 0 5.2462 -2.7126 8.3028 H 0 0 0 0 0 0 4.2885 -3.9831 9.0619 H 0 0 0 0 0 0 5.7069 -4.4028 8.1020 H 0 0 0 0 0 0 3.6140 -4.8310 6.7999 H 0 0 0 0 0 0 4.5752 -3.5557 6.0378 H 0 0 0 0 0 0 0.8539 -1.3388 7.1401 H 0 0 0 0 0 0 -0.8883 -1.0603 5.4044 H 0 0 0 0 0 0 1.0993 -4.0052 2.9552 H 0 0 0 0 0 0 2.8234 -4.2847 4.6656 H 0 0 0 0 0 0 -2.5484 -1.7829 1.1390 H 0 0 0 0 0 0 -0.6679 1.9464 -0.6619 H 0 0 0 0 0 0 -0.2198 2.0388 1.0236 H 0 0 0 0 0 0 1.1642 3.7046 0.8550 H 0 0 0 0 0 0 2.1395 5.8300 0.8821 H 0 0 0 0 0 0 4.1732 7.2128 0.6184 H 0 0 0 0 0 0 6.2401 3.8776 -1.1448 H 0 0 0 0 0 0 4.2410 2.4726 -0.8869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03890240 > 15_R_17_13_18_16 > -27.3152 > 8.43e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03890240-4800 $$$$ ZINC03890241 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.4031 4.9564 1.5944 C 0 0 0 0 0 0 7.9694 5.1334 1.0913 C 0 0 0 0 0 0 7.6030 3.9677 0.3680 O 0 0 0 0 0 0 6.3418 3.9094 -0.1835 C 0 0 0 0 0 0 6.0162 2.7444 -0.9053 C 0 0 0 0 0 0 4.7508 2.5951 -1.5035 C 0 0 0 0 0 0 3.7808 3.6124 -1.3763 C 0 0 0 0 0 0 4.1048 4.7881 -0.6697 C 0 0 0 0 0 0 5.3719 4.9365 -0.0729 C 0 0 0 0 0 0 2.5271 3.4864 -1.9714 N 0 0 0 0 0 0 1.6702 2.7424 -1.3567 C 0 0 0 0 0 0 0.4097 2.5792 -1.8926 N 0 0 0 0 0 0 -0.4734 1.8187 -1.2436 C 0 0 0 0 0 0 -1.6331 1.6683 -1.6166 O 0 0 0 0 0 0 0.0716 1.1550 0.0153 C 0 0 1 0 0 0 0.1348 0.0879 -0.2019 H 0 0 0 0 0 0 1.7439 1.8024 0.1946 S 0 0 0 0 0 0 -0.8129 1.4303 1.2526 C 0 0 0 0 0 0 -0.6185 0.4003 2.3644 C 0 0 0 0 0 0 -0.4697 -0.7841 2.0749 O 0 0 0 0 0 0 -0.6485 0.8768 3.6218 N 0 0 0 0 0 0 -0.4825 0.1778 4.8488 C 0 0 0 0 0 0 -0.9661 0.8012 6.0198 C 0 0 0 0 0 0 -0.8197 0.1773 7.2741 C 0 0 0 0 0 0 -0.1801 -1.0719 7.3703 C 0 0 0 0 0 0 0.3168 -1.6955 6.2117 C 0 0 0 0 0 0 0.1718 -1.0743 4.9560 C 0 0 0 0 0 0 0.0180 -1.9110 9.0654 Br 0 0 0 0 0 0 9.4823 4.0863 2.2463 H 0 0 0 0 0 0 10.0929 4.8151 0.7621 H 0 0 0 0 0 0 9.7306 5.8299 2.1580 H 0 0 0 0 0 0 7.9121 6.0138 0.4492 H 0 0 0 0 0 0 7.2990 5.2822 1.9391 H 0 0 0 0 0 0 6.7499 1.9580 -1.0028 H 0 0 0 0 0 0 4.5292 1.6950 -2.0582 H 0 0 0 0 0 0 3.3793 5.5836 -0.5820 H 0 0 0 0 0 0 5.5752 5.8509 0.4619 H 0 0 0 0 0 0 0.1495 3.0456 -2.7460 H 0 0 0 0 0 0 -0.6325 2.4394 1.6240 H 0 0 0 0 0 0 -1.8680 1.3876 0.9777 H 0 0 0 0 0 0 -0.8621 1.8571 3.7084 H 0 0 0 0 0 0 -1.4612 1.7598 5.9693 H 0 0 0 0 0 0 -1.1971 0.6546 8.1663 H 0 0 0 0 0 0 0.8130 -2.6518 6.2870 H 0 0 0 0 0 0 0.5779 -1.5760 4.0903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03890241 > 15_S_17_13_18_16 > -27.195 > 7.88997e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03890241-4801 $$$$ ZINC03890290 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.8515 -3.8710 6.9883 C 0 0 0 0 0 0 2.7766 -2.9533 7.1241 O 0 0 0 0 0 0 1.8706 -2.8569 6.0909 C 0 0 0 0 0 0 0.8113 -1.9431 6.2556 C 0 0 0 0 0 0 -0.1608 -1.7753 5.2514 C 0 0 0 0 0 0 -0.0806 -2.5170 4.0555 C 0 0 0 0 0 0 0.9674 -3.4472 3.8892 C 0 0 0 0 0 0 1.9392 -3.6136 4.8949 C 0 0 0 0 0 0 -1.0502 -2.3527 3.0687 N 0 0 0 0 0 0 -0.7442 -1.5647 2.0935 C 0 0 0 0 0 0 -1.6606 -1.3480 1.0857 N 0 0 0 0 0 0 -1.3393 -0.5215 0.0891 C 0 0 0 0 0 0 -2.1147 -0.2257 -0.8153 O 0 0 0 0 0 0 0.0749 0.0410 0.1680 C 0 0 2 0 0 0 0.6341 -0.4151 -0.6500 H 0 0 0 0 0 0 0.7344 -0.5774 1.7269 S 0 0 0 0 0 0 0.0975 1.5838 0.0788 C 0 0 0 0 0 0 1.4530 2.1341 -0.3623 C 0 0 0 0 0 0 2.0909 1.5481 -1.2331 O 0 0 0 0 0 0 1.8525 3.2695 0.2381 N 0 0 0 0 0 0 3.0556 4.0049 0.0554 C 0 0 0 0 0 0 3.0619 5.3514 0.4804 C 0 0 0 0 0 0 4.2235 6.1371 0.3488 C 0 0 0 0 0 0 5.3927 5.5808 -0.2009 C 0 0 0 0 0 0 5.4013 4.2369 -0.6154 C 0 0 0 0 0 0 4.2412 3.4487 -0.4853 C 0 0 0 0 0 0 6.9604 6.6432 -0.3757 Br 0 0 0 0 0 0 4.4829 -3.6219 6.1343 H 0 0 0 0 0 0 4.4747 -3.8297 7.8815 H 0 0 0 0 0 0 3.4905 -4.8952 6.8855 H 0 0 0 0 0 0 0.7442 -1.3668 7.1665 H 0 0 0 0 0 0 -0.9677 -1.0735 5.4035 H 0 0 0 0 0 0 1.0316 -4.0368 2.9863 H 0 0 0 0 0 0 2.7263 -4.3312 4.7240 H 0 0 0 0 0 0 -2.5679 -1.7835 1.1132 H 0 0 0 0 0 0 -0.6275 1.9283 -0.6603 H 0 0 0 0 0 0 -0.2052 2.0179 1.0320 H 0 0 0 0 0 0 1.1879 3.6796 0.8741 H 0 0 0 0 0 0 2.1752 5.7994 0.9045 H 0 0 0 0 0 0 4.2217 7.1685 0.6691 H 0 0 0 0 0 0 6.3011 3.8088 -1.0319 H 0 0 0 0 0 0 4.2893 2.4173 -0.8015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03890290 > 14_R_16_12_17_15 > -25.6076 > 9.82841e-05 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03890290-4802 $$$$ ZINC03890291 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.9703 5.2219 0.9471 C 0 0 0 0 0 0 7.6103 4.0390 0.2492 O 0 0 0 0 0 0 6.3442 3.9614 -0.2879 C 0 0 0 0 0 0 6.0201 2.7827 -0.9877 C 0 0 0 0 0 0 4.7496 2.6144 -1.5698 C 0 0 0 0 0 0 3.7731 3.6262 -1.4481 C 0 0 0 0 0 0 4.0954 4.8153 -0.7634 C 0 0 0 0 0 0 5.3676 4.9826 -0.1827 C 0 0 0 0 0 0 2.5142 3.4819 -2.0281 N 0 0 0 0 0 0 1.6703 2.7381 -1.3954 C 0 0 0 0 0 0 0.4059 2.5573 -1.9163 N 0 0 0 0 0 0 -0.4637 1.7970 -1.2491 C 0 0 0 0 0 0 -1.6258 1.6318 -1.6083 O 0 0 0 0 0 0 0.0999 1.1536 0.0121 C 0 0 1 0 0 0 0.1707 0.0846 -0.1931 H 0 0 0 0 0 0 1.7680 1.8181 0.1665 S 0 0 0 0 0 0 -0.7746 1.4359 1.2549 C 0 0 0 0 0 0 -0.5598 0.4218 2.3775 C 0 0 0 0 0 0 -0.3945 -0.7635 2.1013 O 0 0 0 0 0 0 -0.5915 0.9125 3.6295 N 0 0 0 0 0 0 -0.4096 0.2304 4.8637 C 0 0 0 0 0 0 -0.8979 0.8598 6.0295 C 0 0 0 0 0 0 -0.7367 0.2528 7.2903 C 0 0 0 0 0 0 -0.0775 -0.9852 7.3980 C 0 0 0 0 0 0 0.4243 -1.6144 6.2446 C 0 0 0 0 0 0 0.2645 -1.0101 4.9824 C 0 0 0 0 0 0 0.1406 -1.8015 9.1019 Br 0 0 0 0 0 0 8.9959 5.1303 1.3047 H 0 0 0 0 0 0 7.9248 6.0972 0.2977 H 0 0 0 0 0 0 7.3313 5.3819 1.8165 H 0 0 0 0 0 0 6.7586 2.0003 -1.0810 H 0 0 0 0 0 0 4.5291 1.7042 -2.1082 H 0 0 0 0 0 0 3.3647 5.6065 -0.6803 H 0 0 0 0 0 0 5.5697 5.9067 0.3357 H 0 0 0 0 0 0 0.1329 3.0109 -2.7727 H 0 0 0 0 0 0 -0.5998 2.4510 1.6120 H 0 0 0 0 0 0 -1.8319 1.3801 0.9912 H 0 0 0 0 0 0 -0.8196 1.8904 3.7056 H 0 0 0 0 0 0 -1.4080 1.8100 5.9701 H 0 0 0 0 0 0 -1.1178 0.7345 8.1786 H 0 0 0 0 0 0 0.9356 -2.5620 6.3288 H 0 0 0 0 0 0 0.6748 -1.5154 4.1208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03890291 > 14_S_16_12_17_15 > -25.4834 > 0.00015329 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03890291-4803 $$$$ ZINC03890297 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7574 -3.1326 7.2149 C 0 0 0 0 0 0 1.7337 -2.9343 6.1165 C 0 0 0 0 0 0 0.6678 -2.0294 6.2958 C 0 0 0 0 0 0 -0.2857 -1.8482 5.2755 C 0 0 0 0 0 0 -0.1773 -2.5630 4.0641 C 0 0 0 0 0 0 0.8808 -3.4830 3.8949 C 0 0 0 0 0 0 1.8348 -3.6640 4.9146 C 0 0 0 0 0 0 -1.1318 -2.3827 3.0649 N 0 0 0 0 0 0 -0.8030 -1.5965 2.0959 C 0 0 0 0 0 0 -1.7032 -1.3682 1.0759 N 0 0 0 0 0 0 -1.3596 -0.5433 0.0854 C 0 0 0 0 0 0 -2.1195 -0.2380 -0.8291 O 0 0 0 0 0 0 0.0588 0.0048 0.1853 C 0 0 2 0 0 0 0.6252 -0.4546 -0.6260 H 0 0 0 0 0 0 0.6906 -0.6236 1.7515 S 0 0 0 0 0 0 0.0979 1.5474 0.1006 C 0 0 0 0 0 0 1.4638 2.0832 -0.3251 C 0 0 0 0 0 0 2.0906 1.5085 -1.2113 O 0 0 0 0 0 0 1.8848 3.1944 0.3054 N 0 0 0 0 0 0 3.1022 3.9106 0.1426 C 0 0 0 0 0 0 3.1343 5.2454 0.6022 C 0 0 0 0 0 0 4.3113 6.0112 0.4919 C 0 0 0 0 0 0 5.4701 5.4465 -0.0709 C 0 0 0 0 0 0 5.4529 4.1138 -0.5201 C 0 0 0 0 0 0 4.2774 3.3454 -0.4113 C 0 0 0 0 0 0 7.0586 6.4821 -0.2167 Br 0 0 0 0 0 0 2.4444 -3.9385 7.8789 H 0 0 0 0 0 0 3.7313 -3.3895 6.7973 H 0 0 0 0 0 0 2.8749 -2.2247 7.8071 H 0 0 0 0 0 0 0.5734 -1.4735 7.2172 H 0 0 0 0 0 0 -1.1022 -1.1571 5.4259 H 0 0 0 0 0 0 0.9655 -4.0528 2.9809 H 0 0 0 0 0 0 2.6410 -4.3683 4.7701 H 0 0 0 0 0 0 -2.6147 -1.7953 1.0901 H 0 0 0 0 0 0 -0.6152 1.9014 -0.6455 H 0 0 0 0 0 0 -0.2109 1.9824 1.0515 H 0 0 0 0 0 0 1.2280 3.5999 0.9522 H 0 0 0 0 0 0 2.2559 5.6995 1.0369 H 0 0 0 0 0 0 4.3292 7.0339 0.8387 H 0 0 0 0 0 0 6.3447 3.6790 -0.9467 H 0 0 0 0 0 0 4.3055 2.3218 -0.7540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03890297 > 13_R_15_11_16_14 > -26.1571 > 0.000120667 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03890297-4804 $$$$ ZINC03890298 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0176 0.5957 0.1759 C 0 0 0 0 0 0 -0.6958 1.1803 1.3773 C 0 0 0 0 0 0 -1.8332 0.5385 1.9080 C 0 0 0 0 0 0 -2.4973 1.0838 3.0236 C 0 0 0 0 0 0 -2.0375 2.2811 3.6112 C 0 0 0 0 0 0 -0.8890 2.9139 3.0866 C 0 0 0 0 0 0 -0.2251 2.3692 1.9707 C 0 0 0 0 0 0 -2.6969 2.8071 4.7205 N 0 0 0 0 0 0 -3.5216 3.7724 4.4901 C 0 0 0 0 0 0 -4.2133 4.3357 5.5422 N 0 0 0 0 0 0 -5.0738 5.3241 5.2925 C 0 0 0 0 0 0 -5.7732 5.8411 6.1587 O 0 0 0 0 0 0 -5.1300 5.7568 3.8324 C 0 0 1 0 0 0 -4.6912 6.7545 3.7888 H 0 0 0 0 0 0 -4.0388 4.6135 2.9667 S 0 0 0 0 0 0 -6.5708 5.7469 3.2737 C 0 0 0 0 0 0 -6.7363 6.6401 2.0453 C 0 0 0 0 0 0 -6.1862 7.7379 2.0162 O 0 0 0 0 0 0 -7.5159 6.1543 1.0627 N 0 0 0 0 0 0 -7.8422 6.7359 -0.1930 C 0 0 0 0 0 0 -8.9830 6.2382 -0.8599 C 0 0 0 0 0 0 -9.3574 6.7524 -2.1166 C 0 0 0 0 0 0 -8.5892 7.7630 -2.7226 C 0 0 0 0 0 0 -7.4437 8.2568 -2.0729 C 0 0 0 0 0 0 -7.0668 7.7448 -0.8161 C 0 0 0 0 0 0 -9.0957 8.4539 -4.4205 Br 0 0 0 0 0 0 -0.0928 -0.4886 0.1463 H 0 0 0 0 0 0 1.0834 0.8235 0.2076 H 0 0 0 0 0 0 -0.3954 1.0092 -0.7443 H 0 0 0 0 0 0 -2.2000 -0.3759 1.4649 H 0 0 0 0 0 0 -3.3634 0.5797 3.4269 H 0 0 0 0 0 0 -0.5142 3.8214 3.5371 H 0 0 0 0 0 0 0.6481 2.8676 1.5756 H 0 0 0 0 0 0 -4.0919 3.9909 6.4801 H 0 0 0 0 0 0 -6.8806 4.7247 3.0552 H 0 0 0 0 0 0 -7.2675 6.1258 4.0231 H 0 0 0 0 0 0 -7.9654 5.2754 1.2618 H 0 0 0 0 0 0 -9.5879 5.4630 -0.4128 H 0 0 0 0 0 0 -10.2345 6.3733 -2.6199 H 0 0 0 0 0 0 -6.8510 9.0286 -2.5413 H 0 0 0 0 0 0 -6.1738 8.1383 -0.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03890298 > 13_S_15_11_16_14 > -26.1524 > 7.11317e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03890298-4805 $$$$ ZINC03890608 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.1294 -0.8599 3.8480 C 0 0 0 0 0 0 -0.0473 -0.0433 2.6890 O 0 0 0 0 0 0 0.0176 -0.6661 1.4592 C 0 0 0 0 0 0 0.0095 -2.0700 1.2656 C 0 0 0 0 0 0 0.0796 -2.6224 -0.0336 C 0 0 0 0 0 0 0.1582 -1.7546 -1.1470 C 0 0 0 0 0 0 0.1668 -0.3593 -0.9647 C 0 0 0 0 0 0 0.0968 0.1749 0.3330 C 0 0 0 0 0 0 0.1043 1.5214 0.5252 O 0 0 0 0 0 0 0.0698 -4.0918 -0.2065 C 0 0 0 0 0 0 0.1321 -4.6844 -1.3273 N 0 0 0 0 0 0 0.1047 -6.1000 -1.2132 N 0 0 0 0 0 0 0.1316 -6.6486 -2.3810 C 0 0 0 0 0 0 0.1183 -8.0226 -2.4739 N 0 0 0 0 0 0 0.1584 -8.5860 -3.6820 C 0 0 0 0 0 0 0.1822 -9.8014 -3.8566 O 0 0 0 0 0 0 0.1703 -7.5978 -4.8446 C 0 0 1 0 0 0 -0.7677 -7.7143 -5.3878 H 0 0 0 0 0 0 0.1969 -5.9733 -4.0661 S 0 0 0 0 0 0 1.3673 -7.8310 -5.7876 C 0 0 0 0 0 0 1.3081 -6.9774 -7.0432 C 0 0 0 0 0 0 0.5293 -7.3943 -8.1436 C 0 0 0 0 0 0 0.4703 -6.6035 -9.3080 C 0 0 0 0 0 0 1.1888 -5.3947 -9.3773 C 0 0 0 0 0 0 1.9678 -4.9767 -8.2817 C 0 0 0 0 0 0 2.0291 -5.7663 -7.1169 C 0 0 0 0 0 0 1.1145 -4.4273 -10.8031 Cl 0 0 0 0 0 0 -0.1739 -0.2254 4.7332 H 0 0 0 0 0 0 -1.0297 -1.4758 3.8391 H 0 0 0 0 0 0 0.7474 -1.5015 3.9469 H 0 0 0 0 0 0 -0.0502 -2.7429 2.1069 H 0 0 0 0 0 0 0.2121 -2.1572 -2.1490 H 0 0 0 0 0 0 0.2268 0.3003 -1.8181 H 0 0 0 0 0 0 0.0504 1.6932 1.4557 H 0 0 0 0 0 0 0.0032 -4.6703 0.7209 H 0 0 0 0 0 0 0.0988 -8.5915 -1.6445 H 0 0 0 0 0 0 2.3038 -7.6425 -5.2606 H 0 0 0 0 0 0 1.4034 -8.8788 -6.0914 H 0 0 0 0 0 0 -0.0255 -8.3207 -8.1013 H 0 0 0 0 0 0 -0.1258 -6.9222 -10.1504 H 0 0 0 0 0 0 2.5170 -4.0482 -8.3365 H 0 0 0 0 0 0 2.6261 -5.4333 -6.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03890608 > 17_S_19_15_20_18 > -15.1155 > 7.10576e-05 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC03890608-4806 $$$$ ZINC03890615 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.1298 -0.8572 3.8463 C 0 0 0 0 0 0 -0.0476 -0.0412 2.6869 O 0 0 0 0 0 0 0.0175 -0.6646 1.4574 C 0 0 0 0 0 0 0.0095 -2.0685 1.2645 C 0 0 0 0 0 0 0.0799 -2.6216 -0.0344 C 0 0 0 0 0 0 0.1585 -1.7543 -1.1482 C 0 0 0 0 0 0 0.1670 -0.3589 -0.9667 C 0 0 0 0 0 0 0.0968 0.1759 0.3308 C 0 0 0 0 0 0 0.1041 1.5225 0.5224 O 0 0 0 0 0 0 0.0701 -4.0910 -0.2067 C 0 0 0 0 0 0 0.1327 -4.6842 -1.3271 N 0 0 0 0 0 0 0.1053 -6.0998 -1.2123 N 0 0 0 0 0 0 0.1322 -6.6490 -2.3797 C 0 0 0 0 0 0 0.1189 -8.0230 -2.4719 N 0 0 0 0 0 0 0.1589 -8.5871 -3.6796 C 0 0 0 0 0 0 0.1828 -9.8026 -3.8536 O 0 0 0 0 0 0 0.1706 -7.5997 -4.8429 C 0 0 1 0 0 0 -0.7674 -7.7165 -5.3858 H 0 0 0 0 0 0 0.1974 -5.9747 -4.0653 S 0 0 0 0 0 0 1.3676 -7.8334 -5.7859 C 0 0 0 0 0 0 1.3077 -6.9817 -7.0428 C 0 0 0 0 0 0 0.5297 -7.4012 -8.1431 C 0 0 0 0 0 0 0.4707 -6.6122 -9.3088 C 0 0 0 0 0 0 1.1879 -5.4033 -9.3798 C 0 0 0 0 0 0 1.9656 -4.9824 -8.2850 C 0 0 0 0 0 0 2.0273 -5.7698 -7.1184 C 0 0 0 0 0 0 1.1296 -4.6464 -10.5002 F 0 0 0 0 0 0 -0.1745 -0.2223 4.7311 H 0 0 0 0 0 0 -1.0301 -1.4732 3.8376 H 0 0 0 0 0 0 0.7470 -1.4987 3.9456 H 0 0 0 0 0 0 -0.0502 -2.7411 2.1061 H 0 0 0 0 0 0 0.2126 -2.1574 -2.1500 H 0 0 0 0 0 0 0.2271 0.3003 -1.8204 H 0 0 0 0 0 0 0.0501 1.6947 1.4527 H 0 0 0 0 0 0 0.0035 -4.6691 0.7211 H 0 0 0 0 0 0 0.0995 -8.5915 -1.6422 H 0 0 0 0 0 0 2.3040 -7.6435 -5.2594 H 0 0 0 0 0 0 1.4042 -8.8816 -6.0882 H 0 0 0 0 0 0 -0.0242 -8.3281 -8.0998 H 0 0 0 0 0 0 -0.1236 -6.9303 -10.1525 H 0 0 0 0 0 0 2.5127 -4.0533 -8.3442 H 0 0 0 0 0 0 2.6238 -5.4344 -6.2819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03890615 > 17_S_19_15_20_18 > -15.3272 > 0.000145483 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC03890615-4807 $$$$ ZINC03890637 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.6831 -5.2311 4.0634 C 0 0 0 0 0 0 -11.2962 -3.9221 4.7200 C 0 0 0 0 0 0 -12.0944 -3.3813 5.7477 C 0 0 0 0 0 0 -11.7351 -2.1618 6.3548 C 0 0 0 0 0 0 -10.5763 -1.4668 5.9436 C 0 0 0 0 0 0 -9.7826 -2.0158 4.9104 C 0 0 0 0 0 0 -10.1396 -3.2348 4.3014 C 0 0 0 0 0 0 -10.2165 -0.1873 6.5937 C 0 0 0 0 0 0 -9.1929 0.5061 6.3032 N 0 0 0 0 0 0 -9.0848 1.6936 7.0757 N 0 0 0 0 0 0 -8.1235 2.4336 6.6361 C 0 0 0 0 0 0 -7.8552 3.6270 7.2697 N 0 0 0 0 0 0 -6.8524 4.3838 6.8221 C 0 0 0 0 0 0 -6.5107 5.4326 7.3615 O 0 0 0 0 0 0 -6.1508 3.8346 5.5857 C 0 0 2 0 0 0 -6.3976 4.5076 4.7634 H 0 0 0 0 0 0 -6.9342 2.2425 5.2752 S 0 0 0 0 0 0 -4.6229 3.7178 5.7820 C 0 0 0 0 0 0 -3.8600 3.7231 4.4589 C 0 0 0 0 0 0 -4.1387 4.5634 3.6074 O 0 0 0 0 0 0 -2.8966 2.7934 4.3303 N 0 0 0 0 0 0 -2.0320 2.5343 3.2311 C 0 0 0 0 0 0 -2.2777 2.9841 1.9111 C 0 0 0 0 0 0 -1.3808 2.6676 0.8726 C 0 0 0 0 0 0 -0.2341 1.8926 1.1351 C 0 0 0 0 0 0 0.0109 1.4349 2.4447 C 0 0 0 0 0 0 -0.8854 1.7507 3.4836 C 0 0 0 0 0 0 0.7307 1.5581 0.0164 C 0 0 0 0 0 0 -12.3264 -5.0444 3.2032 H 0 0 0 0 0 0 -10.7998 -5.7711 3.7213 H 0 0 0 0 0 0 -12.2200 -5.8741 4.7614 H 0 0 0 0 0 0 -12.9856 -3.8980 6.0742 H 0 0 0 0 0 0 -12.3582 -1.7613 7.1416 H 0 0 0 0 0 0 -8.8927 -1.4989 4.5789 H 0 0 0 0 0 0 -9.5210 -3.6364 3.5117 H 0 0 0 0 0 0 -10.9079 0.1484 7.3737 H 0 0 0 0 0 0 -8.3894 3.9108 8.0733 H 0 0 0 0 0 0 -4.3851 2.8298 6.3681 H 0 0 0 0 0 0 -4.2493 4.5697 6.3522 H 0 0 0 0 0 0 -2.7398 2.2185 5.1416 H 0 0 0 0 0 0 -3.1515 3.5687 1.6662 H 0 0 0 0 0 0 -1.5821 3.0240 -0.1273 H 0 0 0 0 0 0 0.8874 0.8404 2.6583 H 0 0 0 0 0 0 -0.6763 1.3884 4.4793 H 0 0 0 0 0 0 1.4856 2.3393 -0.0746 H 0 0 0 0 0 0 0.2069 1.4737 -0.9362 H 0 0 0 0 0 0 1.2364 0.6110 0.2064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03890637 > 15_R_17_13_18_16 > -20.9816 > 9.7629e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03890637-4808 $$$$ ZINC03890646 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7480 2.4600 -8.1011 C 0 0 0 0 0 0 -2.3184 2.0534 -6.7067 C 0 0 0 0 0 0 -2.6230 2.8759 -5.6043 C 0 0 0 0 0 0 -2.2213 2.5031 -4.3071 C 0 0 0 0 0 0 -1.4997 1.3028 -4.0985 C 0 0 0 0 0 0 -1.2068 0.4798 -5.2073 C 0 0 0 0 0 0 -1.6087 0.8535 -6.5040 C 0 0 0 0 0 0 -1.0770 0.8457 -2.8199 N 0 0 0 0 0 0 -0.9346 1.5330 -1.6725 C 0 0 0 0 0 0 -1.1251 2.7409 -1.5552 O 0 0 0 0 0 0 -0.4752 0.7208 -0.4625 C 0 0 0 0 0 0 -1.1256 1.1849 0.8606 C 0 0 2 0 0 0 -1.1994 2.2721 0.9102 H 0 0 0 0 0 0 -0.3210 0.7517 2.0790 C 0 0 0 0 0 0 0.8782 0.9899 2.1952 O 0 0 0 0 0 0 -1.0296 0.0887 2.9919 N 0 0 0 0 0 0 -2.3637 -0.1899 2.7420 C 0 0 0 0 0 0 -3.1263 -0.8352 3.5671 N 0 0 0 0 0 0 -2.4527 -1.2287 4.7736 N 0 0 0 0 0 0 -3.1361 -1.8994 5.6180 C 0 0 0 0 0 0 -4.5801 -2.2663 5.6239 C 0 0 0 0 0 0 -4.9570 -3.5313 6.1294 C 0 0 0 0 0 0 -6.3123 -3.9158 6.1741 C 0 0 0 0 0 0 -7.3103 -3.0335 5.7222 C 0 0 0 0 0 0 -6.9523 -1.7652 5.2310 C 0 0 0 0 0 0 -5.5967 -1.3830 5.1874 C 0 0 0 0 0 0 -9.1391 -3.5520 5.7831 Br 0 0 0 0 0 0 -2.7685 0.4860 1.1158 S 0 0 0 0 0 0 -1.9793 3.0779 -8.5658 H 0 0 0 0 0 0 -2.9131 1.5849 -8.7301 H 0 0 0 0 0 0 -3.6762 3.0315 -8.0708 H 0 0 0 0 0 0 -3.1681 3.7980 -5.7449 H 0 0 0 0 0 0 -2.4857 3.1533 -3.4870 H 0 0 0 0 0 0 -0.6637 -0.4446 -5.0770 H 0 0 0 0 0 0 -1.3687 0.2151 -7.3420 H 0 0 0 0 0 0 -0.8092 -0.1238 -2.7797 H 0 0 0 0 0 0 -0.6629 -0.3420 -0.6173 H 0 0 0 0 0 0 0.6083 0.8376 -0.4096 H 0 0 0 0 0 0 -0.6146 -0.2361 3.8500 H 0 0 0 0 0 0 -2.5932 -2.2867 6.4844 H 0 0 0 0 0 0 -4.2030 -4.2216 6.4799 H 0 0 0 0 0 0 -6.5898 -4.8878 6.5548 H 0 0 0 0 0 0 -7.7186 -1.0848 4.8899 H 0 0 0 0 0 0 -5.3403 -0.4002 4.8191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03890646 > 12_R_28_14_11_13 > -16.4858 > 7.43759e-05 > 1 > 12_R_28_14_11_13 > 12_R_28_14_11_13 > ZINC03890646-4809 $$$$ ZINC03890647 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9198 1.1605 0.9399 C 0 0 0 0 0 0 -0.1475 1.7510 1.8380 C 0 0 0 0 0 0 -0.2372 1.3573 3.1876 C 0 0 0 0 0 0 -1.2292 1.9090 4.0209 C 0 0 0 0 0 0 -2.1475 2.8547 3.5163 C 0 0 0 0 0 0 -2.0440 3.2568 2.1627 C 0 0 0 0 0 0 -1.0515 2.7047 1.3301 C 0 0 0 0 0 0 -3.1069 3.3789 4.4256 N 0 0 0 0 0 0 -4.2691 4.0058 4.1699 C 0 0 0 0 0 0 -4.7112 4.2273 3.0455 O 0 0 0 0 0 0 -5.0747 4.4482 5.3895 C 0 0 0 0 0 0 -6.5590 4.0300 5.2995 C 0 0 2 0 0 0 -6.9331 4.1036 4.2774 H 0 0 0 0 0 0 -7.4618 4.9089 6.1569 C 0 0 0 0 0 0 -7.4634 6.1335 6.0704 O 0 0 0 0 0 0 -8.2378 4.2374 7.0087 N 0 0 0 0 0 0 -8.1199 2.8668 7.0788 C 0 0 0 0 0 0 -8.8631 2.2161 7.9089 N 0 0 0 0 0 0 -8.5888 0.8194 7.8452 N 0 0 0 0 0 0 -9.5701 0.0267 8.0400 C 0 0 0 0 0 0 -10.9766 0.3115 8.4384 C 0 0 0 0 0 0 -12.0147 -0.4624 7.8721 C 0 0 0 0 0 0 -13.3588 -0.2407 8.2340 C 0 0 0 0 0 0 -13.6800 0.7528 9.1768 C 0 0 0 0 0 0 -12.6562 1.5205 9.7605 C 0 0 0 0 0 0 -11.3132 1.2973 9.3967 C 0 0 0 0 0 0 -15.4932 1.0514 9.6663 Br 0 0 0 0 0 0 -6.8437 2.3527 5.8920 S 0 0 0 0 0 0 1.8189 1.7763 0.9691 H 0 0 0 0 0 0 0.5729 1.1072 -0.0925 H 0 0 0 0 0 0 1.1830 0.1512 1.2577 H 0 0 0 0 0 0 0.4541 0.6309 3.5896 H 0 0 0 0 0 0 -1.2794 1.5905 5.0516 H 0 0 0 0 0 0 -2.7099 3.9941 1.7400 H 0 0 0 0 0 0 -0.9889 3.0220 0.2992 H 0 0 0 0 0 0 -2.9112 3.2097 5.3984 H 0 0 0 0 0 0 -4.6306 4.0735 6.3119 H 0 0 0 0 0 0 -4.9906 5.5353 5.4307 H 0 0 0 0 0 0 -8.8791 4.7278 7.6087 H 0 0 0 0 0 0 -9.3743 -1.0379 7.8864 H 0 0 0 0 0 0 -11.7848 -1.2291 7.1459 H 0 0 0 0 0 0 -14.1463 -0.8319 7.7900 H 0 0 0 0 0 0 -12.9021 2.2782 10.4898 H 0 0 0 0 0 0 -10.5362 1.8852 9.8638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03890647 > 12_R_28_14_11_13 > -15.7447 > 5.01892e-05 > 1 > 12_R_28_14_11_13 > 12_R_28_14_11_13 > ZINC03890647-4810 $$$$ ZINC03890664 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.5617 1.5484 -0.2547 C 0 0 0 0 0 0 1.1371 2.0291 -0.0412 C 0 0 0 0 0 0 0.1069 1.2531 -0.1239 N 0 0 0 0 0 0 0.2582 -0.0720 -0.4084 N 0 0 0 0 0 0 -0.7386 -0.9838 -0.5044 C 0 0 0 0 0 0 -0.3760 -2.5710 -0.8392 S 0 0 0 0 0 0 -1.9546 -0.4237 -0.2661 N 0 0 0 0 0 0 -3.2448 -1.0156 -0.2542 C 0 0 0 0 0 0 -3.7003 -1.8695 -1.2833 C 0 0 0 0 0 0 -5.0077 -2.3927 -1.2483 C 0 0 0 0 0 0 -5.8896 -2.0571 -0.1930 C 0 0 0 0 0 0 -5.4350 -1.1823 0.8197 C 0 0 0 0 0 0 -4.1272 -0.6599 0.7853 C 0 0 0 0 0 0 -7.2794 -2.5958 -0.1234 C 0 0 0 0 0 0 -8.0743 -2.3135 0.7751 O 0 0 0 0 0 0 -7.5776 -3.4205 -1.1437 O 0 0 0 0 0 0 -8.8636 -4.0110 -1.2036 C 0 0 0 0 0 0 0.9083 3.4613 0.2766 C 0 0 0 0 0 0 1.9513 4.2703 0.7905 C 0 0 0 0 0 0 1.7313 5.6283 1.0953 C 0 0 0 0 0 0 0.4617 6.1994 0.8906 C 0 0 0 0 0 0 -0.5846 5.4111 0.3820 C 0 0 0 0 0 0 -0.3637 4.0539 0.0785 C 0 0 0 0 0 0 0.2349 7.5112 1.1807 O 0 0 0 0 0 0 3.0520 2.1545 -1.0170 H 0 0 0 0 0 0 3.1396 1.6352 0.6653 H 0 0 0 0 0 0 2.6489 0.5135 -0.5799 H 0 0 0 0 0 0 1.2034 -0.3957 -0.5550 H 0 0 0 0 0 0 -1.9012 0.5359 0.0423 H 0 0 0 0 0 0 -3.0517 -2.1297 -2.1073 H 0 0 0 0 0 0 -5.3209 -3.0524 -2.0444 H 0 0 0 0 0 0 -6.0925 -0.9076 1.6328 H 0 0 0 0 0 0 -3.8037 0.0071 1.5711 H 0 0 0 0 0 0 -9.6395 -3.2469 -1.2659 H 0 0 0 0 0 0 -8.9398 -4.6474 -2.0851 H 0 0 0 0 0 0 -9.0502 -4.6255 -0.3218 H 0 0 0 0 0 0 2.9359 3.8649 0.9652 H 0 0 0 0 0 0 2.5449 6.2208 1.4871 H 0 0 0 0 0 0 -1.5600 5.8480 0.2230 H 0 0 0 0 0 0 -1.1862 3.4751 -0.3159 H 0 0 0 0 0 0 0.9873 7.9685 1.5226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03890664 > 4.13548 > 7.82908e-05 > 1 > ZINC03890664-4811 $$$$ ZINC03890849 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9792 -3.1449 2.9406 C 0 0 0 0 0 0 0.2014 -3.3013 2.1675 O 0 0 0 0 0 0 1.4029 -3.4855 2.8237 C 0 0 0 0 0 0 1.5227 -3.5003 4.2375 C 0 0 0 0 0 0 2.7783 -3.6726 4.8520 C 0 0 0 0 0 0 3.9347 -3.8302 4.0676 C 0 0 0 0 0 0 3.8324 -3.8198 2.6649 C 0 0 0 0 0 0 2.5753 -3.6541 2.0450 C 0 0 0 0 0 0 2.5135 -3.6441 0.5553 C 0 0 0 0 0 0 2.0021 -4.5940 -0.1577 N 0 0 0 0 0 0 2.1789 -4.1704 -1.4292 N 0 0 0 0 0 0 1.9049 -4.7482 -2.2110 H 0 0 0 0 0 0 2.8144 -2.9953 -1.5539 C 0 0 0 0 0 0 3.2735 -2.2790 -2.9867 S 0 0 0 0 0 0 2.9691 -2.6194 -0.2632 N 0 0 0 0 0 0 3.7419 -1.5907 0.2174 N 0 0 0 0 0 0 3.3787 -0.3511 0.1222 C 0 0 0 0 0 0 2.0757 0.1591 -0.3608 C 0 0 0 0 0 0 0.8625 -0.4162 0.0818 C 0 0 0 0 0 0 -0.3736 0.0558 -0.3947 C 0 0 0 0 0 0 -0.4113 1.1188 -1.3141 C 0 0 0 0 0 0 0.7855 1.7233 -1.7505 C 0 0 0 0 0 0 2.0285 1.2520 -1.2636 C 0 0 0 0 0 0 3.1783 1.8563 -1.6924 O 0 0 0 0 0 0 0.7232 2.8793 -2.7368 C 0 0 0 0 0 0 1.3345 2.5452 -4.0829 C 0 0 0 0 0 0 2.1055 3.3814 -4.7946 C 0 0 0 0 0 0 -1.8312 -3.0217 2.2721 H 0 0 0 0 0 0 -1.1706 -4.0228 3.5592 H 0 0 0 0 0 0 -0.9269 -2.2581 3.5735 H 0 0 0 0 0 0 0.6642 -3.3775 4.8795 H 0 0 0 0 0 0 2.8542 -3.6801 5.9299 H 0 0 0 0 0 0 4.8985 -3.9577 4.5398 H 0 0 0 0 0 0 4.7214 -3.9365 2.0609 H 0 0 0 0 0 0 4.1095 0.4050 0.4097 H 0 0 0 0 0 0 0.8727 -1.2272 0.7929 H 0 0 0 0 0 0 -1.2921 -0.4013 -0.0559 H 0 0 0 0 0 0 -1.3658 1.4698 -1.6789 H 0 0 0 0 0 0 3.0434 2.3093 -2.5124 H 0 0 0 0 0 0 -0.3175 3.1600 -2.9019 H 0 0 0 0 0 0 1.2106 3.7532 -2.3017 H 0 0 0 0 0 0 1.1070 1.5646 -4.4803 H 0 0 0 0 0 0 2.5071 3.0833 -5.7530 H 0 0 0 0 0 0 2.3475 4.3724 -4.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03890849 > 69.8042 > 9.03172e-05 > 1 > ZINC03890849-4812 $$$$ ZINC03890852 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8915 2.0748 -4.3732 C 0 0 0 0 0 0 1.8040 1.4495 -3.7076 O 0 0 0 0 0 0 0.9880 2.2338 -2.9229 C 0 0 0 0 0 0 1.0214 3.6501 -2.9074 C 0 0 0 0 0 0 0.1489 4.3733 -2.0713 C 0 0 0 0 0 0 -0.7653 3.6937 -1.2447 C 0 0 0 0 0 0 -0.8188 2.2838 -1.2622 C 0 0 0 0 0 0 0.0622 1.5648 -2.0987 C 0 0 0 0 0 0 -1.7747 1.5369 -0.3882 C 0 0 0 0 0 0 -1.4490 0.4586 0.2490 N 0 0 0 0 0 0 -2.5730 0.1202 0.9206 N 0 0 0 0 0 0 -2.5922 -0.6859 1.5295 H 0 0 0 0 0 0 -3.6169 0.9397 0.7298 C 0 0 0 0 0 0 -5.1296 0.7987 1.4083 S 0 0 0 0 0 0 -3.1195 1.8350 -0.1462 N 0 0 0 0 0 0 -3.8085 2.9183 -0.6406 N 0 0 0 0 0 0 -4.0833 3.0453 -1.8996 C 0 0 0 0 0 0 -3.8259 2.0451 -2.9569 C 0 0 0 0 0 0 -4.2665 0.7118 -2.8011 C 0 0 0 0 0 0 -4.0049 -0.2490 -3.7942 C 0 0 0 0 0 0 -3.3115 0.1182 -4.9611 C 0 0 0 0 0 0 -2.8818 1.4488 -5.1452 C 0 0 0 0 0 0 -3.1430 2.4141 -4.1431 C 0 0 0 0 0 0 -2.7073 3.6972 -4.3276 O 0 0 0 0 0 0 -2.1626 1.8301 -6.4306 C 0 0 0 0 0 0 -0.7387 2.2997 -6.2104 C 0 0 0 0 0 0 -0.2115 3.4029 -6.7633 C 0 0 0 0 0 0 3.4967 1.3138 -4.8657 H 0 0 0 0 0 0 2.5450 2.7665 -5.1411 H 0 0 0 0 0 0 3.5366 2.6068 -3.6724 H 0 0 0 0 0 0 1.7073 4.2059 -3.5279 H 0 0 0 0 0 0 0.1804 5.4532 -2.0625 H 0 0 0 0 0 0 -1.4265 4.2582 -0.6022 H 0 0 0 0 0 0 0.0314 0.4844 -2.1108 H 0 0 0 0 0 0 -4.5321 3.9842 -2.2245 H 0 0 0 0 0 0 -4.8117 0.4209 -1.9141 H 0 0 0 0 0 0 -4.3426 -1.2671 -3.6613 H 0 0 0 0 0 0 -3.1207 -0.6282 -5.7189 H 0 0 0 0 0 0 -2.0783 3.7464 -5.0334 H 0 0 0 0 0 0 -2.1305 0.9693 -7.0995 H 0 0 0 0 0 0 -2.7412 2.5966 -6.9484 H 0 0 0 0 0 0 -0.1262 1.6786 -5.5701 H 0 0 0 0 0 0 0.8139 3.6838 -6.5723 H 0 0 0 0 0 0 -0.7900 4.0413 -7.4162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03890852 > 56.6359 > 9.83469e-05 > 1 > ZINC03890852-4813 $$$$ ZINC03890897 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.1747 4.9809 -0.3555 C 0 0 0 0 0 0 4.9108 3.7128 0.2267 O 0 0 0 0 0 0 3.6262 3.2212 0.1559 C 0 0 0 0 0 0 3.3951 1.9564 0.7290 C 0 0 0 0 0 0 2.1136 1.3745 0.7035 C 0 0 0 0 0 0 1.0343 2.0467 0.0939 C 0 0 0 0 0 0 1.2577 3.3239 -0.4729 C 0 0 0 0 0 0 2.5410 3.9035 -0.4458 C 0 0 0 0 0 0 -0.2341 1.4047 0.1235 N 0 0 0 0 0 0 -1.3259 1.6431 -0.6250 C 0 0 0 0 0 0 -1.3867 2.4748 -1.5269 O 0 0 0 0 0 0 -2.5498 0.7800 -0.3262 C 0 0 0 0 0 0 -3.8642 1.5911 -0.3258 C 0 0 1 0 0 0 -3.9673 2.1788 -1.2392 H 0 0 0 0 0 0 -5.0788 0.7023 -0.1870 C 0 0 0 0 0 0 -5.8904 0.8281 0.7666 N 0 0 0 0 0 0 -5.4996 1.9022 1.6423 C 0 0 0 0 0 0 -6.0590 2.3187 2.7044 N 0 0 0 0 0 0 -7.2463 1.7547 3.1844 C 0 0 0 0 0 0 -8.4116 1.6323 2.3918 C 0 0 0 0 0 0 -9.5932 1.0878 2.9310 C 0 0 0 0 0 0 -9.6371 0.6665 4.2826 C 0 0 0 0 0 0 -8.4806 0.8086 5.0731 C 0 0 0 0 0 0 -7.2994 1.3524 4.5338 C 0 0 0 0 0 0 -10.7471 0.1238 4.8918 O 0 0 0 0 0 0 -11.9286 -0.0253 4.1186 C 0 0 0 0 0 0 -3.9908 2.6897 1.0969 S 0 0 0 0 0 0 -5.2583 -0.2560 -1.1455 O 0 0 0 0 0 0 6.2292 5.2240 -0.2256 H 0 0 0 0 0 0 4.9666 4.9793 -1.4263 H 0 0 0 0 0 0 4.5934 5.7689 0.1252 H 0 0 0 0 0 0 4.2146 1.4282 1.1938 H 0 0 0 0 0 0 1.9750 0.4024 1.1529 H 0 0 0 0 0 0 0.4576 3.8864 -0.9298 H 0 0 0 0 0 0 2.6631 4.8775 -0.8934 H 0 0 0 0 0 0 -0.3111 0.6390 0.7730 H 0 0 0 0 0 0 -2.5876 0.0127 -1.1005 H 0 0 0 0 0 0 -2.4318 0.2578 0.6239 H 0 0 0 0 0 0 -8.4043 1.9521 1.3601 H 0 0 0 0 0 0 -10.4528 1.0073 2.2846 H 0 0 0 0 0 0 -8.5024 0.4991 6.1074 H 0 0 0 0 0 0 -6.4283 1.4584 5.1636 H 0 0 0 0 0 0 -12.2946 0.9379 3.7606 H 0 0 0 0 0 0 -11.7675 -0.6903 3.2690 H 0 0 0 0 0 0 -12.7103 -0.4652 4.7376 H 0 0 0 0 0 0 -6.0608 -0.6816 -0.8827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890897 > 13_S_27_15_12_14 > -14.9903 > 0.000101921 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC03890897-4814 $$$$ ZINC03890899 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6899 -1.0074 1.5686 C 0 0 0 0 0 0 0.6794 -0.1283 0.4537 O 0 0 0 0 0 0 1.0926 -0.6181 -0.7655 C 0 0 0 0 0 0 1.5433 -1.9427 -0.9833 C 0 0 0 0 0 0 1.9480 -2.3564 -2.2674 C 0 0 0 0 0 0 1.9044 -1.4644 -3.3591 C 0 0 0 0 0 0 1.4653 -0.1376 -3.1395 C 0 0 0 0 0 0 1.0618 0.2730 -1.8548 C 0 0 0 0 0 0 2.3483 -1.9525 -4.6188 N 0 0 0 0 0 0 2.1230 -1.4580 -5.8493 C 0 0 0 0 0 0 1.4260 -0.4760 -6.0908 O 0 0 0 0 0 0 2.7686 -2.2132 -7.0089 C 0 0 0 0 0 0 3.4092 -1.2682 -8.0491 C 0 0 2 0 0 0 2.7054 -0.5001 -8.3730 H 0 0 0 0 0 0 3.8996 -2.0150 -9.2682 C 0 0 0 0 0 0 5.1068 -1.9902 -9.6234 N 0 0 0 0 0 0 5.8901 -1.1644 -8.7415 C 0 0 0 0 0 0 7.1293 -0.8872 -8.7869 N 0 0 0 0 0 0 7.9689 -1.4053 -9.7794 C 0 0 0 0 0 0 8.0729 -2.7899 -10.0508 C 0 0 0 0 0 0 8.9588 -3.2640 -11.0377 C 0 0 0 0 0 0 9.7718 -2.3608 -11.7652 C 0 0 0 0 0 0 9.6792 -0.9855 -11.4778 C 0 0 0 0 0 0 8.7930 -0.5117 -10.4920 C 0 0 0 0 0 0 10.6643 -2.7352 -12.7456 O 0 0 0 0 0 0 10.7731 -4.1155 -13.0596 C 0 0 0 0 0 0 4.9002 -0.4722 -7.4243 S 0 0 0 0 0 0 2.9706 -2.7290 -9.9727 O 0 0 0 0 0 0 0.0303 -1.8615 1.4091 H 0 0 0 0 0 0 1.6978 -1.3633 1.7860 H 0 0 0 0 0 0 0.3317 -0.4749 2.4496 H 0 0 0 0 0 0 1.5887 -2.6618 -0.1804 H 0 0 0 0 0 0 2.2869 -3.3728 -2.4028 H 0 0 0 0 0 0 1.4351 0.5889 -3.9374 H 0 0 0 0 0 0 0.7257 1.2881 -1.7020 H 0 0 0 0 0 0 2.8766 -2.8089 -4.5848 H 0 0 0 0 0 0 3.5091 -2.9253 -6.6429 H 0 0 0 0 0 0 1.9779 -2.7998 -7.4783 H 0 0 0 0 0 0 7.4672 -3.4986 -9.5056 H 0 0 0 0 0 0 8.9959 -4.3272 -11.2145 H 0 0 0 0 0 0 10.2984 -0.2861 -12.0195 H 0 0 0 0 0 0 8.7460 0.5475 -10.2856 H 0 0 0 0 0 0 9.8257 -4.5180 -13.4206 H 0 0 0 0 0 0 11.5100 -4.2471 -13.8517 H 0 0 0 0 0 0 11.1082 -4.6948 -12.1981 H 0 0 0 0 0 0 3.4650 -3.0731 -10.7017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03890899 > 13_R_27_15_12_14 > -14.456 > 5.84169e-05 > 1 > 13_R_27_15_12_14 > 13_R_27_15_12_14 > ZINC03890899-4815 $$$$ ZINC03890900 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.2314 -3.2277 -0.3143 C 0 0 0 0 0 0 2.0193 -2.4419 -0.5150 N 0 0 0 0 0 0 1.8156 -1.1139 -0.1847 C 0 0 0 0 0 0 0.5679 -0.7599 -0.4959 C 0 0 0 0 0 0 -0.0641 -1.8537 -1.0362 N 0 0 0 0 0 0 -1.0179 -1.9009 -1.3553 H 0 0 0 0 0 0 0.8268 -2.9147 -1.0543 C 0 0 0 0 0 0 0.6059 -4.1120 -1.4843 N 0 0 0 0 0 0 -0.7303 -4.2654 -1.9744 N 0 0 0 0 0 0 -1.0474 -5.4181 -2.4253 C 0 0 0 0 0 0 -0.2286 -6.6431 -2.6507 C 0 0 0 0 0 0 -0.8242 -7.9098 -2.4802 C 0 0 0 0 0 0 -0.0583 -9.0631 -2.7135 C 0 0 0 0 0 0 1.2260 -9.0265 -3.1106 N 0 0 0 0 0 0 1.7971 -7.8213 -3.2881 C 0 0 0 0 0 0 1.1149 -6.6135 -3.0826 C 0 0 0 0 0 0 0.0499 0.5021 -0.2996 N 0 0 0 0 0 0 0.8798 1.4900 0.2832 C 0 0 0 0 0 0 0.4508 2.6334 0.4539 O 0 0 0 0 0 0 2.2043 1.1172 0.6458 N 0 0 0 0 0 0 2.7601 -0.1705 0.4075 C 0 0 0 0 0 0 3.9404 -0.4389 0.6429 O 0 0 0 0 0 0 3.0031 2.0999 1.3796 C 0 0 0 0 0 0 3.8299 1.6345 2.5812 C 0 0 0 0 0 0 5.2322 1.8023 2.5591 C 0 0 0 0 0 0 6.0193 1.3884 3.6507 C 0 0 0 0 0 0 5.4087 0.8074 4.7775 C 0 0 0 0 0 0 4.0110 0.6430 4.8105 C 0 0 0 0 0 0 3.2191 1.0548 3.7208 C 0 0 0 0 0 0 1.5062 0.8426 3.8158 Cl 0 0 0 0 0 0 -1.2910 0.8951 -0.6409 C 0 0 0 0 0 0 3.5169 -3.2202 0.7380 H 0 0 0 0 0 0 3.1060 -4.2681 -0.6170 H 0 0 0 0 0 0 4.0537 -2.8077 -0.8937 H 0 0 0 0 0 0 -2.0976 -5.5570 -2.6946 H 0 0 0 0 0 0 -1.8520 -8.0040 -2.1622 H 0 0 0 0 0 0 -0.4914 -10.0437 -2.5813 H 0 0 0 0 0 0 2.8273 -7.8203 -3.6123 H 0 0 0 0 0 0 1.6197 -5.6735 -3.2507 H 0 0 0 0 0 0 3.6421 2.5484 0.6181 H 0 0 0 0 0 0 2.3531 2.8892 1.7567 H 0 0 0 0 0 0 5.7128 2.2390 1.6958 H 0 0 0 0 0 0 7.0923 1.5135 3.6210 H 0 0 0 0 0 0 6.0108 0.4877 5.6156 H 0 0 0 0 0 0 3.5409 0.1997 5.6758 H 0 0 0 0 0 0 -1.7791 1.2220 0.2794 H 0 0 0 0 0 0 -1.2184 1.7049 -1.3694 H 0 0 0 0 0 0 -1.8116 0.0397 -1.0680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03890900 > -25.8104 > 6.46966e-05 > 1 > ZINC03890900-4816 $$$$ ZINC03890972 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2075 -8.3854 4.0198 C 0 0 0 0 0 0 -0.0285 -7.7380 3.5982 C 0 0 0 0 0 0 -0.0835 -6.4264 3.0851 C 0 0 0 0 0 0 -1.3173 -5.7541 2.9902 C 0 0 0 0 0 0 -2.4978 -6.4128 3.4168 C 0 0 0 0 0 0 -2.4476 -7.7234 3.9301 C 0 0 0 0 0 0 -3.7248 -5.7156 3.3116 N 0 0 0 0 0 0 -4.5715 -6.1692 3.6099 H 0 0 0 0 0 0 -3.8293 -4.4644 2.8295 C 0 0 0 0 0 0 -4.9044 -3.8755 2.7433 O 0 0 0 0 0 0 -2.4962 -3.8446 2.3985 C 0 0 0 0 0 0 -1.3641 -4.4471 2.4780 N 0 0 0 0 0 0 -2.5850 -2.4257 1.8488 C 0 0 0 0 0 0 -1.2253 -1.8143 1.4365 C 0 0 0 0 0 0 -1.3447 -0.3968 0.8804 C 0 0 0 0 0 0 -2.4323 0.1760 0.8502 O 0 0 0 0 0 0 -0.2059 0.1535 0.4356 N 0 0 0 0 0 0 -0.1127 1.4080 -0.0758 N 0 0 0 0 0 0 1.0099 1.8354 -0.5444 C 0 0 0 0 0 0 2.2405 1.0411 -0.7176 C 0 0 0 0 0 0 2.2226 -0.2334 -1.3316 C 0 0 0 0 0 0 3.4167 -0.9639 -1.4918 C 0 0 0 0 0 0 4.6376 -0.4210 -1.0476 C 0 0 0 0 0 0 4.6646 0.8536 -0.4511 C 0 0 0 0 0 0 3.4714 1.5836 -0.2914 C 0 0 0 0 0 0 6.3148 1.5908 0.1401 Br 0 0 0 0 0 0 -1.1594 -9.3909 4.4126 H 0 0 0 0 0 0 0.9217 -8.2475 3.6684 H 0 0 0 0 0 0 0.8237 -5.9356 2.7643 H 0 0 0 0 0 0 -3.3472 -8.2253 4.2553 H 0 0 0 0 0 0 -3.0570 -1.7945 2.6036 H 0 0 0 0 0 0 -3.2610 -2.4310 0.9923 H 0 0 0 0 0 0 -0.7526 -2.4401 0.6785 H 0 0 0 0 0 0 -0.5545 -1.7872 2.2961 H 0 0 0 0 0 0 0.6575 -0.3653 0.4866 H 0 0 0 0 0 0 1.0621 2.8856 -0.8345 H 0 0 0 0 0 0 1.2934 -0.6486 -1.6984 H 0 0 0 0 0 0 3.3983 -1.9365 -1.9629 H 0 0 0 0 0 0 5.5568 -0.9758 -1.1699 H 0 0 0 0 0 0 3.5088 2.5606 0.1690 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC03890972 > 17.2281 > 0.000104167 > 1 > ZINC03890972-4817 $$$$ ZINC03890989 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.1746 2.2958 -7.4886 C 0 0 0 0 0 0 -2.5427 2.1324 -6.1218 C 0 0 0 0 0 0 -3.3487 2.1201 -4.9664 C 0 0 0 0 0 0 -2.7650 1.9640 -3.6945 C 0 0 0 0 0 0 -1.3636 1.8088 -3.5642 C 0 0 0 0 0 0 -0.5624 1.8316 -4.7261 C 0 0 0 0 0 0 -1.1469 1.9876 -5.9976 C 0 0 0 0 0 0 -0.6957 1.6670 -2.3166 N 0 0 0 0 0 0 -1.1918 1.3075 -1.1193 C 0 0 0 0 0 0 -2.3616 0.9932 -0.9145 O 0 0 0 0 0 0 -0.1908 1.2728 0.0343 C 0 0 0 0 0 0 -0.7762 1.8218 1.3547 C 0 0 1 0 0 0 -1.8119 1.5090 1.4934 H 0 0 0 0 0 0 -0.0076 1.3267 2.5730 C 0 0 0 0 0 0 0.2065 0.1345 2.7767 O 0 0 0 0 0 0 0.4152 2.2976 3.3813 N 0 0 0 0 0 0 0.1803 3.6183 3.0340 C 0 0 0 0 0 0 0.5648 4.6248 3.7526 N 0 0 0 0 0 0 1.2595 4.2368 4.9489 N 0 0 0 0 0 0 1.8297 5.1741 5.6010 C 0 0 0 0 0 0 1.9968 6.5925 5.2800 C 0 0 0 0 0 0 1.9081 7.6457 6.1553 C 0 0 0 0 0 0 2.1707 8.9096 5.5470 C 0 0 0 0 0 0 2.4770 8.8050 4.2156 C 0 0 0 0 0 0 2.4537 7.1455 3.6823 S 0 0 0 0 0 0 -0.7018 3.6208 1.4567 S 0 0 0 0 0 0 -2.4855 2.7774 -8.1829 H 0 0 0 0 0 0 -3.4479 1.3217 -7.8949 H 0 0 0 0 0 0 -4.0748 2.9083 -7.4300 H 0 0 0 0 0 0 -4.4203 2.2318 -5.0468 H 0 0 0 0 0 0 -3.4151 1.9735 -2.8327 H 0 0 0 0 0 0 0.5097 1.7223 -4.6561 H 0 0 0 0 0 0 -0.5187 1.9946 -6.8765 H 0 0 0 0 0 0 0.2984 1.8223 -2.3438 H 0 0 0 0 0 0 0.0977 0.2277 0.1568 H 0 0 0 0 0 0 0.7194 1.8142 -0.2246 H 0 0 0 0 0 0 0.9203 2.0995 4.2296 H 0 0 0 0 0 0 2.2697 4.9023 6.5640 H 0 0 0 0 0 0 1.6588 7.5536 7.2025 H 0 0 0 0 0 0 2.1283 9.8365 6.1015 H 0 0 0 0 0 0 2.7164 9.5922 3.5149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03890989 > 12_S_26_14_11_13 > -17.9012 > 0.000113367 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03890989-4818 $$$$ ZINC03890990 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.7789 -12.6901 -2.1157 C 0 0 0 0 0 0 -4.5922 -11.7628 -1.9545 C 0 0 0 0 0 0 -4.3399 -11.1454 -0.7136 C 0 0 0 0 0 0 -3.2352 -10.2859 -0.5591 C 0 0 0 0 0 0 -2.3618 -10.0401 -1.6462 C 0 0 0 0 0 0 -2.6270 -10.6557 -2.8884 C 0 0 0 0 0 0 -3.7318 -11.5151 -3.0420 C 0 0 0 0 0 0 -1.2371 -9.1720 -1.5790 N 0 0 0 0 0 0 -0.5853 -8.6992 -0.5016 C 0 0 0 0 0 0 -0.8570 -8.9857 0.6616 O 0 0 0 0 0 0 0.5876 -7.7636 -0.7866 C 0 0 0 0 0 0 0.5731 -6.5053 0.1096 C 0 0 1 0 0 0 0.2329 -6.7382 1.1195 H 0 0 0 0 0 0 1.9558 -5.8798 0.2503 C 0 0 0 0 0 0 2.9361 -6.5249 0.6119 O 0 0 0 0 0 0 2.0089 -4.5840 -0.0597 N 0 0 0 0 0 0 0.8686 -3.9608 -0.5160 C 0 0 0 0 0 0 0.9226 -2.7103 -0.8259 N 0 0 0 0 0 0 -0.3422 -2.2477 -1.2873 N 0 0 0 0 0 0 -0.6013 -1.0108 -1.1093 C 0 0 0 0 0 0 0.2288 0.0726 -0.5787 C 0 0 0 0 0 0 -0.1893 1.0990 0.2306 C 0 0 0 0 0 0 0.8459 2.0298 0.5442 C 0 0 0 0 0 0 2.0411 1.7138 -0.0465 C 0 0 0 0 0 0 1.9162 0.2648 -1.0074 S 0 0 0 0 0 0 -0.4665 -5.1926 -0.5547 S 0 0 0 0 0 0 -6.1439 -12.6830 -3.1431 H 0 0 0 0 0 0 -5.4956 -13.7109 -1.8580 H 0 0 0 0 0 0 -6.6002 -12.3871 -1.4656 H 0 0 0 0 0 0 -4.9924 -11.3250 0.1285 H 0 0 0 0 0 0 -3.0843 -9.8220 0.4039 H 0 0 0 0 0 0 -1.9818 -10.4811 -3.7367 H 0 0 0 0 0 0 -3.9147 -11.9834 -3.9983 H 0 0 0 0 0 0 -0.8543 -8.8994 -2.4692 H 0 0 0 0 0 0 0.6142 -7.4768 -1.8381 H 0 0 0 0 0 0 1.4925 -8.3457 -0.6054 H 0 0 0 0 0 0 2.8736 -4.0750 0.0120 H 0 0 0 0 0 0 -1.6071 -0.6799 -1.3808 H 0 0 0 0 0 0 -1.1945 1.2096 0.6107 H 0 0 0 0 0 0 0.6773 2.8875 1.1800 H 0 0 0 0 0 0 2.9838 2.2389 0.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03890990 > 12_S_26_14_11_13 > -17.1802 > 0.000127033 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03890990-4819 $$$$ ZINC03890992 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.5353 0.3458 0.3847 C 0 0 0 0 0 0 -0.3901 1.0605 1.3473 C 0 0 0 0 0 0 0.1227 2.0107 2.2521 C 0 0 0 0 0 0 -0.7394 2.6708 3.1487 C 0 0 0 0 0 0 -2.1216 2.3849 3.1601 C 0 0 0 0 0 0 -2.6326 1.4353 2.2423 C 0 0 0 0 0 0 -1.7698 0.7757 1.3459 C 0 0 0 0 0 0 -2.9263 3.1079 4.0836 N 0 0 0 0 0 0 -4.1738 2.8500 4.5152 C 0 0 0 0 0 0 -4.8417 1.8743 4.1825 O 0 0 0 0 0 0 -4.7585 3.8499 5.5102 C 0 0 0 0 0 0 -6.1857 4.2983 5.1253 C 0 0 1 0 0 0 -6.7560 3.4797 4.6839 H 0 0 0 0 0 0 -6.9847 4.7858 6.3281 C 0 0 0 0 0 0 -7.1201 4.1121 7.3457 O 0 0 0 0 0 0 -7.5121 6.0022 6.1840 N 0 0 0 0 0 0 -7.2520 6.7089 5.0305 C 0 0 0 0 0 0 -7.7507 7.8912 4.8951 N 0 0 0 0 0 0 -7.3566 8.4576 3.6535 N 0 0 0 0 0 0 -7.9885 9.5199 3.3662 C 0 0 0 0 0 0 -7.7923 10.3054 2.1581 C 0 0 0 0 0 0 -8.4389 11.4591 1.7927 C 0 0 0 0 0 0 -8.0014 11.9720 0.5349 C 0 0 0 0 0 0 -7.0258 11.2016 -0.0427 C 0 0 0 0 0 0 -6.6233 9.8256 0.9500 S 0 0 0 0 0 0 -6.1892 5.6821 3.9725 S 0 0 0 0 0 0 1.3953 0.9677 0.1345 H 0 0 0 0 0 0 0.0172 0.1008 -0.5430 H 0 0 0 0 0 0 0.8983 -0.5805 0.8304 H 0 0 0 0 0 0 1.1790 2.2370 2.2630 H 0 0 0 0 0 0 -0.3229 3.3955 3.8326 H 0 0 0 0 0 0 -3.6850 1.1987 2.2001 H 0 0 0 0 0 0 -2.1772 0.0506 0.6564 H 0 0 0 0 0 0 -2.4838 3.9119 4.4971 H 0 0 0 0 0 0 -4.7683 3.3456 6.4778 H 0 0 0 0 0 0 -4.1077 4.7170 5.6250 H 0 0 0 0 0 0 -8.0675 6.4078 6.9179 H 0 0 0 0 0 0 -8.7489 9.9133 4.0487 H 0 0 0 0 0 0 -9.2038 11.9479 2.3787 H 0 0 0 0 0 0 -8.4126 12.8746 0.1052 H 0 0 0 0 0 0 -6.5184 11.3513 -0.9853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03890992 > 12_S_26_14_11_13 > -23.0294 > 0.000119672 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03890992-4820 $$$$ ZINC03891018 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.7913 1.6015 4.7942 C 0 0 0 0 0 0 -0.2745 0.2050 4.4285 C 0 0 0 0 0 0 -1.2070 -0.5237 3.4699 C 0 0 0 0 0 0 -2.3160 -1.2089 4.0106 C 0 0 0 0 0 0 -3.2132 -1.8979 3.1737 C 0 0 0 0 0 0 -3.0098 -1.9075 1.7824 C 0 0 0 0 0 0 -1.9099 -1.2271 1.2291 C 0 0 0 0 0 0 -1.0023 -0.5317 2.0619 C 0 0 0 0 0 0 0.0986 0.1504 1.4549 N 0 0 0 0 0 0 -0.0862 1.4373 1.0360 C 0 0 0 0 0 0 -1.1707 1.9981 1.2183 O 0 0 0 0 0 0 1.0563 2.1126 0.3819 C 0 0 0 0 0 0 1.0294 3.3799 -0.1096 C 0 0 0 0 0 0 -0.0931 4.3262 -0.2353 C 0 0 0 0 0 0 0.0428 5.6239 0.3008 C 0 0 0 0 0 0 -1.0027 6.5753 0.1875 C 0 0 0 0 0 0 -2.1882 6.2049 -0.4854 C 0 0 0 0 0 0 -2.3246 4.9152 -1.0374 C 0 0 0 0 0 0 -1.2785 3.9839 -0.9200 C 0 0 0 0 0 0 -3.7748 4.4773 -1.8690 Cl 0 0 0 0 0 0 -3.2147 7.0975 -0.6126 O 0 0 0 0 0 0 -0.9353 7.8568 0.6960 O 0 0 0 0 0 0 0.2289 8.2492 1.4059 C 0 0 0 0 0 0 0.0383 9.6915 1.8776 C 0 0 0 0 0 0 2.3123 1.3575 0.3002 C 0 0 0 0 0 0 3.3594 1.7976 -0.1734 O 0 0 0 0 0 0 2.2969 0.1057 0.7626 N 0 0 0 0 0 0 1.2644 -0.5361 1.3172 C 0 0 0 0 0 0 1.4204 -1.6992 1.6826 O 0 0 0 0 0 0 -0.8888 2.2343 3.9123 H 0 0 0 0 0 0 -1.7717 1.5453 5.2681 H 0 0 0 0 0 0 -0.1147 2.0994 5.4887 H 0 0 0 0 0 0 -0.1740 -0.3930 5.3351 H 0 0 0 0 0 0 0.7312 0.2744 4.0175 H 0 0 0 0 0 0 -2.4848 -1.2059 5.0776 H 0 0 0 0 0 0 -4.0589 -2.4180 3.6002 H 0 0 0 0 0 0 -3.6988 -2.4348 1.1390 H 0 0 0 0 0 0 -1.7680 -1.2404 0.1586 H 0 0 0 0 0 0 1.9412 3.7613 -0.5493 H 0 0 0 0 0 0 0.9635 5.8709 0.8062 H 0 0 0 0 0 0 -1.3999 3.0005 -1.3489 H 0 0 0 0 0 0 -3.9501 6.7061 -1.0603 H 0 0 0 0 0 0 0.3873 7.5995 2.2680 H 0 0 0 0 0 0 1.1071 8.1876 0.7614 H 0 0 0 0 0 0 -0.1147 10.3605 1.0305 H 0 0 0 0 0 0 -0.8313 9.7752 2.5297 H 0 0 0 0 0 0 0.9094 10.0420 2.4309 H 0 0 0 0 0 0 3.1554 -0.4161 0.6865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 M END > ZINC03891018 > -1.97589 > 6.07765e-05 > 1 > ZINC03891018-4821 $$$$ ZINC03891021 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.9335 7.3115 3.6555 C 0 0 0 0 0 0 3.5422 7.4551 3.0274 C 0 0 0 0 0 0 3.5650 8.2976 1.7591 C 0 0 0 0 0 0 3.5040 9.7015 1.8897 C 0 0 0 0 0 0 3.5210 10.5305 0.7529 C 0 0 0 0 0 0 3.6000 9.9613 -0.5305 C 0 0 0 0 0 0 3.6638 8.5635 -0.6758 C 0 0 0 0 0 0 3.6486 7.7217 0.4609 C 0 0 0 0 0 0 3.7205 6.3070 0.2664 N 0 0 0 0 0 0 2.5543 5.6084 0.1457 C 0 0 0 0 0 0 1.4624 6.1847 0.2175 O 0 0 0 0 0 0 2.6441 4.1522 -0.0731 C 0 0 0 0 0 0 1.4985 3.4341 -0.2170 C 0 0 0 0 0 0 1.3077 2.0050 -0.5220 C 0 0 0 0 0 0 0.4654 1.2363 0.3087 C 0 0 0 0 0 0 0.2348 -0.1381 0.0460 C 0 0 0 0 0 0 0.8584 -0.7292 -1.0751 C 0 0 0 0 0 0 1.6889 0.0362 -1.9183 C 0 0 0 0 0 0 1.9056 1.3983 -1.6469 C 0 0 0 0 0 0 2.4369 -0.6947 -3.2939 Cl 0 0 0 0 0 0 0.6574 -2.0509 -1.3568 O 0 0 0 0 0 0 -0.5712 -0.9453 0.8231 O 0 0 0 0 0 0 -1.1978 -0.3862 1.9669 C 0 0 0 0 0 0 -2.0138 -1.4844 2.6504 C 0 0 0 0 0 0 3.9944 3.5654 -0.0800 C 0 0 0 0 0 0 4.2535 2.3682 -0.1759 O 0 0 0 0 0 0 5.0172 4.4163 0.0328 N 0 0 0 0 0 0 4.9547 5.7418 0.1918 C 0 0 0 0 0 0 6.0041 6.3774 0.2667 O 0 0 0 0 0 0 4.8914 6.7137 4.5660 H 0 0 0 0 0 0 5.6319 6.8292 2.9720 H 0 0 0 0 0 0 5.3483 8.2856 3.9164 H 0 0 0 0 0 0 2.8679 7.9257 3.7440 H 0 0 0 0 0 0 3.1151 6.4723 2.8343 H 0 0 0 0 0 0 3.4451 10.1507 2.8705 H 0 0 0 0 0 0 3.4738 11.6041 0.8663 H 0 0 0 0 0 0 3.6133 10.5967 -1.4039 H 0 0 0 0 0 0 3.7266 8.1403 -1.6675 H 0 0 0 0 0 0 0.5625 3.9748 -0.1770 H 0 0 0 0 0 0 0.0052 1.7227 1.1547 H 0 0 0 0 0 0 2.5428 1.9696 -2.3052 H 0 0 0 0 0 0 1.1485 -2.3138 -2.1210 H 0 0 0 0 0 0 -0.4500 0.0005 2.6609 H 0 0 0 0 0 0 -1.8570 0.4339 1.6779 H 0 0 0 0 0 0 -1.3730 -2.3123 2.9545 H 0 0 0 0 0 0 -2.5173 -1.1039 3.5390 H 0 0 0 0 0 0 -2.7734 -1.8809 1.9763 H 0 0 0 0 0 0 5.9412 4.0155 0.0056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 M END > ZINC03891021 > -2.11088 > 5.74603e-05 > 1 > ZINC03891021-4822 $$$$ ZINC03892144 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.5605 -1.3741 -10.2260 C 0 0 0 0 0 0 7.7569 -2.7800 -10.1890 O 0 0 0 0 0 0 7.3523 -3.4628 -9.0633 C 0 0 0 0 0 0 7.5636 -4.8550 -9.0516 C 0 0 0 0 0 0 7.1818 -5.6348 -7.9424 C 0 0 0 0 0 0 6.5777 -5.0343 -6.8174 C 0 0 0 0 0 0 6.3644 -3.6375 -6.8265 C 0 0 0 0 0 0 6.7463 -2.8569 -7.9356 C 0 0 0 0 0 0 6.1825 -5.8672 -5.6599 C 0 0 0 0 0 0 5.6266 -5.4207 -4.6091 N 0 0 0 0 0 0 5.3547 -6.4318 -3.6488 N 0 0 0 0 0 0 4.8857 -5.9124 -2.5646 C 0 0 0 0 0 0 4.5506 -6.7414 -1.5167 N 0 0 0 0 0 0 4.0560 -6.2032 -0.4012 C 0 0 0 0 0 0 3.6839 -6.8717 0.5591 O 0 0 0 0 0 0 3.9794 -4.6812 -0.4153 C 0 0 1 0 0 0 4.7165 -4.3266 0.3064 H 0 0 0 0 0 0 4.5207 -4.2033 -2.0657 S 0 0 0 0 0 0 2.5633 -4.1626 -0.0795 C 0 0 0 0 0 0 2.5728 -2.7322 0.4559 C 0 0 0 0 0 0 3.3914 -2.4154 1.3146 O 0 0 0 0 0 0 1.6527 -1.9035 -0.0637 N 0 0 0 0 0 0 1.3980 -0.5310 0.2020 C 0 0 0 0 0 0 2.0981 0.2595 1.1468 C 0 0 0 0 0 0 1.7569 1.6150 1.3261 C 0 0 0 0 0 0 0.7191 2.1914 0.5688 C 0 0 0 0 0 0 0.0203 1.4092 -0.3704 C 0 0 0 0 0 0 0.3600 0.0555 -0.5504 C 0 0 0 0 0 0 -0.3148 -0.6956 -1.4550 F 0 0 0 0 0 0 7.9316 -0.9840 -11.1737 H 0 0 0 0 0 0 6.5026 -1.1174 -10.1558 H 0 0 0 0 0 0 8.1086 -0.8738 -9.4266 H 0 0 0 0 0 0 8.0251 -5.3281 -9.9061 H 0 0 0 0 0 0 7.3572 -6.7007 -7.9629 H 0 0 0 0 0 0 5.9039 -3.1562 -5.9751 H 0 0 0 0 0 0 6.5626 -1.7944 -7.8941 H 0 0 0 0 0 0 6.4027 -6.9355 -5.7579 H 0 0 0 0 0 0 4.6534 -7.7385 -1.6000 H 0 0 0 0 0 0 2.1117 -4.7768 0.7011 H 0 0 0 0 0 0 1.9134 -4.2503 -0.9506 H 0 0 0 0 0 0 1.0415 -2.2961 -0.7647 H 0 0 0 0 0 0 2.8984 -0.1443 1.7474 H 0 0 0 0 0 0 2.2953 2.2119 2.0486 H 0 0 0 0 0 0 0.4594 3.2310 0.7084 H 0 0 0 0 0 0 -0.7771 1.8434 -0.9548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03892144 > 16_S_18_14_19_17 > -24.7775 > 7.75069e-05 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC03892144-4823 $$$$ ZINC03892148 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2487 3.6207 9.4056 C 0 0 0 0 0 0 3.2171 2.1800 9.7852 C 0 0 0 0 0 0 3.3101 1.5115 10.9729 C 0 0 0 0 0 0 3.2101 0.1266 10.6605 C 0 0 0 0 0 0 3.0632 0.0396 9.3035 C 0 0 0 0 0 0 3.0643 1.2967 8.7619 O 0 0 0 0 0 0 2.9174 -1.1330 8.4560 C 0 0 0 0 0 0 2.7987 -1.1792 7.1716 N 0 0 0 0 0 0 2.8159 -0.0300 6.4538 N 0 0 0 0 0 0 2.6791 0.0535 5.1241 C 0 0 0 0 0 0 2.5857 -0.9176 4.3755 O 0 0 0 0 0 0 2.7217 1.4480 4.5706 C 0 0 0 0 0 0 2.1587 2.5380 5.2796 C 0 0 0 0 0 0 2.1822 3.8369 4.7307 C 0 0 0 0 0 0 2.7598 4.0556 3.4646 C 0 0 0 0 0 0 3.3114 2.9714 2.7556 C 0 0 0 0 0 0 3.2922 1.6737 3.2986 C 0 0 0 0 0 0 4.0111 3.2296 1.1274 S 0 0 0 0 0 0 5.2834 2.5027 1.0251 O 0 0 0 0 0 0 3.8984 4.6468 0.7517 O 0 0 0 0 0 0 2.9334 2.3783 0.0970 N 0 0 0 0 0 0 1.5904 2.3629 0.1404 C 0 0 0 0 0 0 0.8497 3.5431 0.3702 C 0 0 0 0 0 0 -0.5570 3.4986 0.4229 C 0 0 0 0 0 0 -1.2313 2.2755 0.2431 C 0 0 0 0 0 0 -0.4965 1.0977 0.0059 C 0 0 0 0 0 0 0.9100 1.1395 -0.0484 C 0 0 0 0 0 0 1.7933 -0.3186 -0.3345 Cl 0 0 0 0 0 0 4.0065 3.8040 8.6435 H 0 0 0 0 0 0 2.2844 3.9372 9.0080 H 0 0 0 0 0 0 3.4803 4.2465 10.2677 H 0 0 0 0 0 0 3.4360 1.9620 11.9472 H 0 0 0 0 0 0 3.2433 -0.7068 11.3473 H 0 0 0 0 0 0 2.9092 -2.0822 8.9927 H 0 0 0 0 0 0 2.9410 0.8133 6.9979 H 0 0 0 0 0 0 1.6906 2.3856 6.2423 H 0 0 0 0 0 0 1.7486 4.6639 5.2748 H 0 0 0 0 0 0 2.7773 5.0446 3.0293 H 0 0 0 0 0 0 3.7117 0.8540 2.7311 H 0 0 0 0 0 0 3.3354 1.5071 -0.2167 H 0 0 0 0 0 0 1.3527 4.4909 0.4979 H 0 0 0 0 0 0 -1.1178 4.4058 0.5973 H 0 0 0 0 0 0 -2.3107 2.2404 0.2830 H 0 0 0 0 0 0 -1.0097 0.1576 -0.1340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03892148 > -6.59527 > 9.72971e-05 > 1 > ZINC03892148-4824 $$$$ ZINC03892183 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.6797 4.2576 -1.5538 C 0 0 0 0 0 0 2.3903 3.0089 -0.9408 O 0 0 0 0 0 0 1.1304 2.8189 -0.4073 C 0 0 0 0 0 0 0.1098 3.8022 -0.4260 C 0 0 0 0 0 0 -1.1497 3.5323 0.1409 C 0 0 0 0 0 0 -1.4038 2.2828 0.7321 C 0 0 0 0 0 0 -0.3989 1.2988 0.7568 C 0 0 0 0 0 0 0.8706 1.5618 0.1856 C 0 0 0 0 0 0 1.9512 0.6381 0.1605 N 0 0 0 0 0 0 2.0179 -0.6392 0.5698 C 0 0 0 0 0 0 1.0897 -1.2559 1.0853 O 0 0 0 0 0 0 3.3621 -1.3359 0.3663 C 0 0 0 0 0 0 3.2135 -2.7849 -0.1497 C 0 0 2 0 0 0 2.3642 -3.2891 0.3134 H 0 0 0 0 0 0 4.4394 -3.6351 0.1566 C 0 0 0 0 0 0 4.9087 -3.7323 1.2866 O 0 0 0 0 0 0 4.9584 -4.2511 -0.9058 N 0 0 0 0 0 0 4.3963 -4.0297 -2.1548 C 0 0 0 0 0 0 4.8371 -4.5739 -3.2444 N 0 0 0 0 0 0 5.9206 -5.4540 -3.1727 C 0 0 0 0 0 0 7.2076 -5.0091 -3.5391 C 0 0 0 0 0 0 8.3080 -5.8844 -3.4675 C 0 0 0 0 0 0 8.1325 -7.2127 -3.0366 C 0 0 0 0 0 0 6.8335 -7.6778 -2.7035 C 0 0 0 0 0 0 5.7385 -6.7950 -2.7672 C 0 0 0 0 0 0 6.6190 -8.9780 -2.3068 O 0 0 0 0 0 0 7.6865 -9.8682 -2.6125 C 0 0 0 0 0 0 9.0215 -9.2264 -2.2034 C 0 0 0 0 0 0 9.2305 -8.0385 -2.9593 O 0 0 0 0 0 0 3.0240 -2.8723 -1.9405 S 0 0 0 0 0 0 -2.9488 1.9609 1.4273 Cl 0 0 0 0 0 0 2.0229 4.4467 -2.4041 H 0 0 0 0 0 0 2.5972 5.0803 -0.8422 H 0 0 0 0 0 0 3.7040 4.2472 -1.9262 H 0 0 0 0 0 0 0.2651 4.7737 -0.8686 H 0 0 0 0 0 0 -1.9247 4.2846 0.1246 H 0 0 0 0 0 0 -0.6326 0.3544 1.2225 H 0 0 0 0 0 0 2.7863 1.0227 -0.2562 H 0 0 0 0 0 0 4.0004 -0.7610 -0.3052 H 0 0 0 0 0 0 3.8576 -1.3307 1.3384 H 0 0 0 0 0 0 5.7617 -4.8507 -0.8044 H 0 0 0 0 0 0 7.3561 -3.9923 -3.8734 H 0 0 0 0 0 0 9.2935 -5.5363 -3.7392 H 0 0 0 0 0 0 4.7537 -7.1578 -2.5109 H 0 0 0 0 0 0 7.5325 -10.8029 -2.0731 H 0 0 0 0 0 0 7.6794 -10.1041 -3.6777 H 0 0 0 0 0 0 9.0294 -8.9937 -1.1376 H 0 0 0 0 0 0 9.8468 -9.9135 -2.3905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03892183 > 13_R_30_15_12_14 > -19.1578 > 0.000101518 > 1 > 13_R_30_15_12_14 > 13_R_30_15_12_14 > ZINC03892183-4825 $$$$ ZINC03892372 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -13.4449 6.7193 -0.4440 C 0 0 0 0 0 0 -12.3764 5.6367 -0.3768 C 0 0 0 0 0 0 -12.7169 4.4694 -0.2087 O 0 0 0 0 0 0 -11.1083 6.0576 -0.5253 N 0 0 0 0 0 0 -9.8994 5.3083 -0.5084 C 0 0 0 0 0 0 -9.7881 3.9993 0.0161 C 0 0 0 0 0 0 -8.5475 3.3337 0.0105 C 0 0 0 0 0 0 -7.3930 3.9534 -0.5105 C 0 0 0 0 0 0 -7.5050 5.2656 -1.0238 C 0 0 0 0 0 0 -8.7442 5.9342 -1.0203 C 0 0 0 0 0 0 -6.1211 3.2085 -0.4542 C 0 0 0 0 0 0 -4.8650 3.6974 -0.3379 C 0 0 0 0 0 0 -4.5866 5.0889 -0.1961 C 0 0 0 0 0 0 -4.2770 6.1992 -0.0827 N 0 0 0 0 0 0 -3.7257 2.7764 -0.3343 C 0 0 0 0 0 0 -3.8424 1.5538 -0.4141 O 0 0 0 0 0 0 -2.5243 3.3843 -0.2169 N 0 0 0 0 0 0 -1.2260 2.8019 -0.1876 C 0 0 0 0 0 0 -0.1920 3.5611 0.3969 C 0 0 0 0 0 0 1.1244 3.0642 0.4459 C 0 0 0 0 0 0 1.4378 1.7955 -0.1016 C 0 0 0 0 0 0 0.4036 1.0430 -0.7013 C 0 0 0 0 0 0 -0.9130 1.5408 -0.7483 C 0 0 0 0 0 0 0.7414 -0.5020 -1.3965 Cl 0 0 0 0 0 0 2.7038 1.2476 -0.0903 O 0 0 0 0 0 0 3.7539 1.9793 0.5238 C 0 0 0 0 0 0 -13.4391 7.2038 -1.4203 H 0 0 0 0 0 0 -14.4332 6.2857 -0.2870 H 0 0 0 0 0 0 -13.2791 7.4715 0.3270 H 0 0 0 0 0 0 -11.0047 7.0410 -0.7143 H 0 0 0 0 0 0 -10.6382 3.4847 0.4381 H 0 0 0 0 0 0 -8.4905 2.3357 0.4210 H 0 0 0 0 0 0 -6.6565 5.7772 -1.4508 H 0 0 0 0 0 0 -8.7965 6.9342 -1.4254 H 0 0 0 0 0 0 -6.2387 2.1358 -0.5386 H 0 0 0 0 0 0 -2.5371 4.3847 -0.0791 H 0 0 0 0 0 0 -0.3974 4.5331 0.8226 H 0 0 0 0 0 0 1.8794 3.6795 0.9098 H 0 0 0 0 0 0 -1.6638 0.9336 -1.2307 H 0 0 0 0 0 0 3.9225 2.9329 0.0218 H 0 0 0 0 0 0 3.5525 2.1558 1.5812 H 0 0 0 0 0 0 4.6778 1.4048 0.4567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03892372 > 13.4038 > 9.84551e-05 > 1 > ZINC03892372-4826 $$$$ ZINC03892373 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.2324 -6.4746 2.0662 C 0 0 0 0 0 0 4.2701 -4.9679 1.8506 C 0 0 0 0 0 0 5.3400 -4.3740 1.9528 O 0 0 0 0 0 0 3.0901 -4.3864 1.5757 N 0 0 0 0 0 0 2.8043 -3.0184 1.3158 C 0 0 0 0 0 0 3.7710 -2.0870 0.8695 C 0 0 0 0 0 0 3.4045 -0.7536 0.6044 C 0 0 0 0 0 0 2.0719 -0.3243 0.7693 C 0 0 0 0 0 0 1.1093 -1.2559 1.2153 C 0 0 0 0 0 0 1.4702 -2.5912 1.4770 C 0 0 0 0 0 0 1.7456 1.0853 0.4821 C 0 0 0 0 0 0 0.6935 1.6452 -0.1616 C 0 0 0 0 0 0 0.6194 3.0681 -0.2075 C 0 0 0 0 0 0 0.4909 4.2179 -0.2298 N 0 0 0 0 0 0 -0.3732 0.9030 -0.8441 C 0 0 0 0 0 0 -0.2963 -0.2774 -1.1765 O 0 0 0 0 0 0 -1.4749 1.6472 -1.0889 N 0 0 0 0 0 0 -2.6927 1.2711 -1.7240 C 0 0 0 0 0 0 -3.8228 2.0756 -1.4730 C 0 0 0 0 0 0 -5.0615 1.7839 -2.0754 C 0 0 0 0 0 0 -5.1944 0.6807 -2.9544 C 0 0 0 0 0 0 -4.0577 -0.1155 -3.2174 C 0 0 0 0 0 0 -2.8194 0.1777 -2.6140 C 0 0 0 0 0 0 -4.1685 -1.4627 -4.2932 Cl 0 0 0 0 0 0 -6.3753 0.3364 -3.5787 O 0 0 0 0 0 0 -7.5294 1.1245 -3.3293 C 0 0 0 0 0 0 3.8340 -6.9788 1.1859 H 0 0 0 0 0 0 5.2375 -6.8561 2.2491 H 0 0 0 0 0 0 3.6136 -6.7231 2.9282 H 0 0 0 0 0 0 2.2913 -4.9988 1.5969 H 0 0 0 0 0 0 4.7995 -2.3759 0.7118 H 0 0 0 0 0 0 4.1605 -0.0620 0.2621 H 0 0 0 0 0 0 0.0815 -0.9563 1.3556 H 0 0 0 0 0 0 0.7079 -3.2814 1.8070 H 0 0 0 0 0 0 2.4632 1.7790 0.8973 H 0 0 0 0 0 0 -1.4653 2.5917 -0.7330 H 0 0 0 0 0 0 -3.7556 2.9255 -0.8087 H 0 0 0 0 0 0 -5.8979 2.4256 -1.8465 H 0 0 0 0 0 0 -1.9794 -0.4527 -2.8625 H 0 0 0 0 0 0 -8.3692 0.7189 -3.8934 H 0 0 0 0 0 0 -7.8037 1.1080 -2.2737 H 0 0 0 0 0 0 -7.3850 2.1567 -3.6511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03892373 > 19.1486 > 0.000112699 > 1 > ZINC03892373-4827 $$$$ ZINC03892376 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9383 3.9921 6.9803 C 0 0 0 0 0 0 -3.0994 2.4826 6.7123 C 0 0 0 0 0 0 -4.6012 2.2047 6.4840 C 0 0 0 0 0 0 -2.6605 1.6913 7.9601 C 0 0 0 0 0 0 -2.2247 2.0767 5.5123 C 0 0 0 0 0 0 -0.8253 2.2770 5.5716 C 0 0 0 0 0 0 0.0069 1.9173 4.4941 C 0 0 0 0 0 0 -0.5431 1.3584 3.3236 C 0 0 0 0 0 0 -1.9361 1.1356 3.2616 C 0 0 0 0 0 0 -2.7674 1.4950 4.3403 C 0 0 0 0 0 0 0.3530 0.9710 2.1851 C 0 0 0 0 0 0 1.4940 0.5560 2.3722 O 0 0 0 0 0 0 -0.1578 1.1637 0.9684 N 0 0 0 0 0 0 0.5177 0.8031 -0.2707 C 0 0 0 0 0 0 -0.1567 1.4138 -1.4907 C 0 0 0 0 0 0 0.4288 2.1044 -2.4029 N 0 0 0 0 0 0 -0.6113 2.4324 -3.1998 N 0 0 0 0 0 0 -0.4694 2.9795 -4.0374 H 0 0 0 0 0 0 -1.8110 1.9587 -2.8116 C 0 0 0 0 0 0 -3.2422 2.1758 -3.6316 S 0 0 0 0 0 0 -1.5306 1.2898 -1.6675 N 0 0 0 0 0 0 -2.4455 0.5027 -0.9050 C 0 0 0 0 0 0 -2.2247 -0.8818 -0.7218 C 0 0 0 0 0 0 -3.1078 -1.6432 0.0676 C 0 0 0 0 0 0 -4.2201 -1.0304 0.6750 C 0 0 0 0 0 0 -4.4509 0.3460 0.4914 C 0 0 0 0 0 0 -3.5651 1.1107 -0.2915 C 0 0 0 0 0 0 -3.2226 4.5782 6.1056 H 0 0 0 0 0 0 -3.5639 4.3189 7.8115 H 0 0 0 0 0 0 -1.9116 4.2586 7.2304 H 0 0 0 0 0 0 -4.7946 1.1437 6.3215 H 0 0 0 0 0 0 -5.1950 2.5058 7.3477 H 0 0 0 0 0 0 -4.9871 2.7562 5.6259 H 0 0 0 0 0 0 -1.6259 1.8967 8.2347 H 0 0 0 0 0 0 -3.2755 1.9375 8.8261 H 0 0 0 0 0 0 -2.7446 0.6169 7.7925 H 0 0 0 0 0 0 -0.3729 2.7077 6.4523 H 0 0 0 0 0 0 1.0747 2.0727 4.5644 H 0 0 0 0 0 0 -2.3785 0.6722 2.3924 H 0 0 0 0 0 0 -3.8245 1.3040 4.2419 H 0 0 0 0 0 0 -1.0931 1.5357 0.9043 H 0 0 0 0 0 0 0.5637 -0.2809 -0.3741 H 0 0 0 0 0 0 1.5510 1.1539 -0.2318 H 0 0 0 0 0 0 -1.3844 -1.3729 -1.1903 H 0 0 0 0 0 0 -2.9354 -2.7015 0.2024 H 0 0 0 0 0 0 -4.9005 -1.6177 1.2755 H 0 0 0 0 0 0 -5.3088 0.8165 0.9499 H 0 0 0 0 0 0 -3.7552 2.1668 -0.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03892376 > 14.76 > 0.0001014 > 1 > ZINC03892376-4828 $$$$ ZINC03892409 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.2838 1.6982 -0.8824 C 0 0 0 0 0 0 -9.7392 0.5800 -1.7558 C 0 0 0 0 0 0 -10.9488 0.2183 -2.2775 C 0 0 0 0 0 0 -10.7188 -0.9631 -3.0371 C 0 0 0 0 0 0 -9.3850 -1.2459 -2.9295 C 0 0 0 0 0 0 -8.7789 -0.3009 -2.1465 O 0 0 0 0 0 0 -8.6154 -2.3373 -3.5049 C 0 0 0 0 0 0 -7.3560 -2.5843 -3.3679 N 0 0 0 0 0 0 -6.5924 -1.7741 -2.5954 N 0 0 0 0 0 0 -5.2752 -1.9121 -2.3960 C 0 0 0 0 0 0 -4.6024 -2.8400 -2.8404 O 0 0 0 0 0 0 -4.6585 -0.8744 -1.5035 C 0 0 0 0 0 0 -5.1113 0.4683 -1.5149 C 0 0 0 0 0 0 -4.5062 1.4341 -0.6847 C 0 0 0 0 0 0 -3.4358 1.0684 0.1549 C 0 0 0 0 0 0 -2.9745 -0.2616 0.1568 C 0 0 0 0 0 0 -3.5784 -1.2308 -0.6662 C 0 0 0 0 0 0 -1.5915 -0.7057 1.2068 S 0 0 0 0 0 0 -1.4575 -2.1673 1.2805 O 0 0 0 0 0 0 -1.6186 0.1267 2.4177 O 0 0 0 0 0 0 -0.2177 -0.1421 0.3302 N 0 0 0 0 0 0 0.1266 -0.3478 -0.9549 C 0 0 0 0 0 0 0.9332 0.6124 -1.6026 C 0 0 0 0 0 0 1.3112 0.4359 -2.9480 C 0 0 0 0 0 0 0.8904 -0.7072 -3.6540 C 0 0 0 0 0 0 0.0971 -1.6760 -3.0118 C 0 0 0 0 0 0 -0.2811 -1.4989 -1.6668 C 0 0 0 0 0 0 -0.4059 -3.0822 -3.8737 Cl 0 0 0 0 0 0 -8.7526 1.3167 -0.0101 H 0 0 0 0 0 0 -8.6116 2.3633 -1.4247 H 0 0 0 0 0 0 -10.1303 2.2876 -0.5298 H 0 0 0 0 0 0 -11.8850 0.7379 -2.1305 H 0 0 0 0 0 0 -11.4437 -1.5383 -3.5948 H 0 0 0 0 0 0 -9.1934 -3.0211 -4.1272 H 0 0 0 0 0 0 -7.0886 -1.0127 -2.1520 H 0 0 0 0 0 0 -5.9173 0.7718 -2.1686 H 0 0 0 0 0 0 -4.8567 2.4563 -0.6971 H 0 0 0 0 0 0 -2.9603 1.7976 0.7949 H 0 0 0 0 0 0 -3.2102 -2.2478 -0.6540 H 0 0 0 0 0 0 0.2757 0.5847 0.8212 H 0 0 0 0 0 0 1.2653 1.4966 -1.0773 H 0 0 0 0 0 0 1.9251 1.1766 -3.4393 H 0 0 0 0 0 0 1.1787 -0.8475 -4.6857 H 0 0 0 0 0 0 -0.8740 -2.2671 -1.1937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC03892409 > 1.71593 > 0.000143194 > 1 > ZINC03892409-4829 $$$$ ZINC03892581 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -10.0162 -5.2415 -2.5957 C 0 0 0 0 0 0 -9.8794 -6.5663 -1.8640 C 0 0 0 0 0 0 -11.0385 -7.3317 -1.6141 C 0 0 0 0 0 0 -10.9481 -8.5633 -0.9407 C 0 0 0 0 0 0 -9.6960 -9.0344 -0.5085 C 0 0 0 0 0 0 -8.5350 -8.2774 -0.7525 C 0 0 0 0 0 0 -8.6124 -7.0422 -1.4413 C 0 0 0 0 0 0 -7.4731 -6.2262 -1.6899 N 0 0 0 0 0 0 -6.1742 -6.5691 -1.7478 C 0 0 0 0 0 0 -5.7495 -7.7146 -1.6178 O 0 0 0 0 0 0 -5.1969 -5.4276 -2.0253 C 0 0 0 0 0 0 -3.8429 -5.5971 -1.2989 C 0 0 1 0 0 0 -3.5121 -6.6365 -1.3052 H 0 0 0 0 0 0 -2.7325 -4.7888 -1.9568 C 0 0 0 0 0 0 -2.4814 -4.8685 -3.1557 O 0 0 0 0 0 0 -2.0706 -3.9862 -1.1231 N 0 0 0 0 0 0 -2.4717 -3.9137 0.2032 C 0 0 0 0 0 0 -1.8955 -3.1590 1.0843 N 0 0 0 0 0 0 -0.8135 -2.3671 0.6909 C 0 0 0 0 0 0 0.5042 -2.8114 0.9256 C 0 0 0 0 0 0 1.6001 -2.0224 0.5273 C 0 0 0 0 0 0 1.3904 -0.7811 -0.1022 C 0 0 0 0 0 0 0.0667 -0.3114 -0.3071 C 0 0 0 0 0 0 -1.0254 -1.1094 0.0841 C 0 0 0 0 0 0 -0.1766 0.9101 -0.8928 O 0 0 0 0 0 0 0.9490 1.7808 -0.9217 C 0 0 0 0 0 0 2.1829 1.0069 -1.4117 C 0 0 0 0 0 0 2.4817 -0.0416 -0.4966 O 0 0 0 0 0 0 -3.8871 -5.0195 0.4086 S 0 0 0 0 0 0 -9.3978 -5.2353 -3.4938 H 0 0 0 0 0 0 -11.0470 -5.0624 -2.9031 H 0 0 0 0 0 0 -9.7124 -4.4161 -1.9517 H 0 0 0 0 0 0 -12.0070 -6.9793 -1.9381 H 0 0 0 0 0 0 -11.8390 -9.1453 -0.7529 H 0 0 0 0 0 0 -9.6225 -9.9769 0.0141 H 0 0 0 0 0 0 -7.5930 -8.6633 -0.3928 H 0 0 0 0 0 0 -7.6809 -5.2653 -1.9035 H 0 0 0 0 0 0 -5.6428 -4.4678 -1.7635 H 0 0 0 0 0 0 -5.0446 -5.4123 -3.1056 H 0 0 0 0 0 0 -1.3063 -3.4220 -1.4585 H 0 0 0 0 0 0 0.6793 -3.7619 1.4093 H 0 0 0 0 0 0 2.6074 -2.3713 0.6998 H 0 0 0 0 0 0 -2.0293 -0.7447 -0.0767 H 0 0 0 0 0 0 0.7333 2.6150 -1.5894 H 0 0 0 0 0 0 1.1214 2.1975 0.0717 H 0 0 0 0 0 0 3.0449 1.6704 -1.4817 H 0 0 0 0 0 0 2.0115 0.5929 -2.4064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03892581 > 12_S_29_14_11_13 > -15.0443 > 5.18621e-05 > 1 > 12_S_29_14_11_13 > 12_S_29_14_11_13 > ZINC03892581-4830 $$$$ ZINC03892585 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.8710 -7.6918 1.2597 C 0 0 0 0 0 0 6.2672 -7.0929 1.2245 C 0 0 0 0 0 0 7.3763 -7.9534 1.0794 C 0 0 0 0 0 0 8.6826 -7.4330 1.0445 C 0 0 0 0 0 0 8.8865 -6.0460 1.1497 C 0 0 0 0 0 0 7.7864 -5.1803 1.2937 C 0 0 0 0 0 0 6.4674 -5.6942 1.3434 C 0 0 0 0 0 0 5.3200 -4.8605 1.4607 N 0 0 0 0 0 0 5.2190 -3.6125 1.9511 C 0 0 0 0 0 0 6.1532 -2.9749 2.4308 O 0 0 0 0 0 0 3.8214 -2.9955 1.9157 C 0 0 0 0 0 0 3.8365 -1.4686 1.6744 C 0 0 2 0 0 0 4.6518 -0.9854 2.2145 H 0 0 0 0 0 0 2.5529 -0.7989 2.1465 C 0 0 0 0 0 0 2.1047 -0.9577 3.2783 O 0 0 0 0 0 0 1.9587 -0.0408 1.2248 N 0 0 0 0 0 0 2.5044 0.0230 -0.0493 C 0 0 0 0 0 0 1.9934 0.7227 -1.0122 N 0 0 0 0 0 0 0.8457 1.4812 -0.7648 C 0 0 0 0 0 0 -0.4096 1.0115 -1.2031 C 0 0 0 0 0 0 -1.5740 1.7637 -0.9572 C 0 0 0 0 0 0 -1.4950 2.9940 -0.2783 C 0 0 0 0 0 0 -0.2300 3.4909 0.1311 C 0 0 0 0 0 0 0.9298 2.7295 -0.1086 C 0 0 0 0 0 0 -0.1107 4.7037 0.7706 O 0 0 0 0 0 0 -1.2514 5.5459 0.6485 C 0 0 0 0 0 0 -2.5225 4.7307 0.9334 C 0 0 0 0 0 0 -2.6530 3.6969 -0.0364 O 0 0 0 0 0 0 3.9693 -1.0364 -0.0711 S 0 0 0 0 0 0 4.2855 -7.3468 0.4074 H 0 0 0 0 0 0 4.9053 -8.7810 1.2217 H 0 0 0 0 0 0 4.3572 -7.4094 2.1791 H 0 0 0 0 0 0 7.2331 -9.0208 0.9943 H 0 0 0 0 0 0 9.5280 -8.0969 0.9341 H 0 0 0 0 0 0 9.8876 -5.6414 1.1176 H 0 0 0 0 0 0 7.9800 -4.1199 1.3563 H 0 0 0 0 0 0 4.4546 -5.2921 1.1835 H 0 0 0 0 0 0 3.3648 -3.2190 2.8811 H 0 0 0 0 0 0 3.2045 -3.4857 1.1622 H 0 0 0 0 0 0 1.1122 0.4593 1.4449 H 0 0 0 0 0 0 -0.4842 0.0695 -1.7274 H 0 0 0 0 0 0 -2.5344 1.3951 -1.2857 H 0 0 0 0 0 0 1.8880 3.1157 0.2073 H 0 0 0 0 0 0 -1.2855 5.9817 -0.3511 H 0 0 0 0 0 0 -1.1604 6.3690 1.3573 H 0 0 0 0 0 0 -3.4033 5.3712 0.8871 H 0 0 0 0 0 0 -2.4894 4.2978 1.9343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03892585 > 12_R_29_14_11_13 > -14.994 > 0.000122177 > 1 > 12_R_29_14_11_13 > 12_R_29_14_11_13 > ZINC03892585-4831 $$$$ ZINC03892663 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.3886 2.1235 0.3365 C 0 0 0 0 0 0 -4.5929 1.4375 0.9731 C 0 0 0 0 0 0 -5.8087 2.0216 1.0019 C 0 0 0 0 0 0 -7.0306 1.3745 1.6440 C 0 0 0 0 0 0 -8.3036 2.1721 1.5815 C 0 0 0 0 0 0 -9.4823 1.6503 2.1559 C 0 0 0 0 0 0 -10.6798 2.3875 2.1037 C 0 0 0 0 0 0 -10.7000 3.6469 1.4772 C 0 0 0 0 0 0 -9.5223 4.1652 0.9046 C 0 0 0 0 0 0 -8.3146 3.4305 0.9529 C 0 0 0 0 0 0 -7.0826 3.9997 0.3402 C 0 0 0 0 0 0 -7.0760 5.0981 -0.2144 O 0 0 0 0 0 0 -5.9404 3.2608 0.4108 O 0 0 0 0 0 0 -4.3742 0.1830 1.5606 N 0 0 0 0 0 0 -3.2362 -0.5340 1.3259 N 0 0 0 0 0 0 -3.0916 -1.5891 2.0645 C 0 0 0 0 0 0 -3.9180 -1.9145 3.1334 N 0 0 0 0 0 0 -3.6773 -3.0348 3.8142 C 0 0 0 0 0 0 -4.3366 -3.3772 4.7915 O 0 0 0 0 0 0 -2.5073 -3.8588 3.2894 C 0 0 1 0 0 0 -2.9103 -4.7803 2.8691 H 0 0 0 0 0 0 -1.8196 -2.8668 1.9517 S 0 0 0 0 0 0 -1.4849 -4.1775 4.3995 C 0 0 0 0 0 0 -0.3506 -5.0786 3.9272 C 0 0 0 0 0 0 -0.6028 -6.4586 3.7637 C 0 0 0 0 0 0 0.4167 -7.3246 3.3244 C 0 0 0 0 0 0 1.6989 -6.8164 3.0463 C 0 0 0 0 0 0 1.9592 -5.4427 3.2104 C 0 0 0 0 0 0 0.9437 -4.5712 3.6501 C 0 0 0 0 0 0 1.3208 -2.8947 3.8358 Cl 0 0 0 0 0 0 -3.4094 3.1952 0.5356 H 0 0 0 0 0 0 -2.4317 1.7604 0.7105 H 0 0 0 0 0 0 -3.4091 1.9819 -0.7439 H 0 0 0 0 0 0 -7.2070 0.4127 1.1606 H 0 0 0 0 0 0 -6.8062 1.1743 2.6925 H 0 0 0 0 0 0 -9.4741 0.6836 2.6386 H 0 0 0 0 0 0 -11.5823 1.9881 2.5436 H 0 0 0 0 0 0 -11.6174 4.2165 1.4347 H 0 0 0 0 0 0 -9.5498 5.1344 0.4254 H 0 0 0 0 0 0 -5.1459 -0.3183 1.9835 H 0 0 0 0 0 0 -4.6119 -1.2737 3.4721 H 0 0 0 0 0 0 -1.1011 -3.2558 4.8360 H 0 0 0 0 0 0 -1.9898 -4.6889 5.2207 H 0 0 0 0 0 0 -1.5829 -6.8613 3.9760 H 0 0 0 0 0 0 0.2153 -8.3794 3.2014 H 0 0 0 0 0 0 2.4833 -7.4784 2.7090 H 0 0 0 0 0 0 2.9436 -5.0519 2.9984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03892663 > 20_S_22_18_23_21 > 6.38098 > 8.57853e-05 > 1 > 20_S_22_18_23_21 > 20_S_22_18_23_21 > ZINC03892663-4832 $$$$ ZINC03892803 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.3053 -8.6270 -0.3912 C 0 0 0 0 0 0 0.9415 -7.2505 -0.9502 C 0 0 0 0 0 0 0.4709 -6.4442 0.1198 O 0 0 0 0 0 0 0.0767 -5.1537 -0.1575 C 0 0 0 0 0 0 -0.4032 -4.3891 0.9240 C 0 0 0 0 0 0 -0.8267 -3.0598 0.7372 C 0 0 0 0 0 0 -0.7644 -2.4694 -0.5422 C 0 0 0 0 0 0 -0.3001 -3.2319 -1.6329 C 0 0 0 0 0 0 0.1220 -4.5622 -1.4444 C 0 0 0 0 0 0 -1.1781 -1.1498 -0.7387 N 0 0 0 0 0 0 -0.3495 -0.1899 -0.4751 C 0 0 0 0 0 0 0.9460 -0.3986 -0.0244 N 0 0 0 0 0 0 1.7286 0.6553 0.2087 C 0 0 0 0 0 0 2.9026 0.5586 0.5537 O 0 0 0 0 0 0 1.0454 2.0003 -0.0009 C 0 0 2 0 0 0 0.9367 2.4475 0.9882 H 0 0 0 0 0 0 -0.5956 1.5949 -0.6275 S 0 0 0 0 0 0 1.8396 2.9204 -0.9557 C 0 0 0 0 0 0 1.5271 4.4012 -0.7462 C 0 0 0 0 0 0 1.4339 4.8418 0.3965 O 0 0 0 0 0 0 1.3642 5.1327 -1.8631 N 0 0 0 0 0 0 1.0679 6.5171 -1.9984 C 0 0 0 0 0 0 0.5668 6.9509 -3.2446 C 0 0 0 0 0 0 0.2666 8.3091 -3.4636 C 0 0 0 0 0 0 0.4710 9.2532 -2.4382 C 0 0 0 0 0 0 0.9841 8.8307 -1.1961 C 0 0 0 0 0 0 1.2844 7.4726 -0.9762 C 0 0 0 0 0 0 0.1504 10.7150 -2.6716 C 0 0 0 0 0 0 0.4378 -9.1032 0.0661 H 0 0 0 0 0 0 1.6733 -9.2844 -1.1789 H 0 0 0 0 0 0 2.0822 -8.5457 0.3692 H 0 0 0 0 0 0 0.1703 -7.3572 -1.7147 H 0 0 0 0 0 0 1.8211 -6.7976 -1.4104 H 0 0 0 0 0 0 -0.4509 -4.8327 1.9077 H 0 0 0 0 0 0 -1.2000 -2.4968 1.5806 H 0 0 0 0 0 0 -0.2662 -2.7975 -2.6216 H 0 0 0 0 0 0 0.4731 -5.1086 -2.3057 H 0 0 0 0 0 0 1.2981 -1.3343 0.1032 H 0 0 0 0 0 0 2.9111 2.8098 -0.7818 H 0 0 0 0 0 0 1.6671 2.6273 -1.9915 H 0 0 0 0 0 0 1.4100 4.6197 -2.7279 H 0 0 0 0 0 0 0.4003 6.2457 -4.0455 H 0 0 0 0 0 0 -0.1211 8.6223 -4.4222 H 0 0 0 0 0 0 1.1537 9.5453 -0.4037 H 0 0 0 0 0 0 1.6880 7.1908 -0.0153 H 0 0 0 0 0 0 1.0293 11.2371 -3.0502 H 0 0 0 0 0 0 -0.6560 10.8271 -3.3969 H 0 0 0 0 0 0 -0.1629 11.1968 -1.7448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03892803 > 15_R_17_13_18_16 > -23.4101 > 9.33997e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03892803-4833 $$$$ ZINC03892804 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -12.4489 10.5132 11.2379 C 0 0 0 0 0 0 -12.0146 9.7916 9.9610 C 0 0 0 0 0 0 -10.6220 10.0029 9.7803 O 0 0 0 0 0 0 -10.0130 9.4434 8.6785 C 0 0 0 0 0 0 -8.6348 9.6887 8.5206 C 0 0 0 0 0 0 -7.9269 9.1563 7.4266 C 0 0 0 0 0 0 -8.5915 8.3568 6.4745 C 0 0 0 0 0 0 -9.9739 8.1183 6.6159 C 0 0 0 0 0 0 -10.6807 8.6526 7.7106 C 0 0 0 0 0 0 -7.8918 7.8217 5.3909 N 0 0 0 0 0 0 -7.3419 6.6560 5.5197 C 0 0 0 0 0 0 -7.4021 5.9062 6.6855 N 0 0 0 0 0 0 -6.7991 4.7178 6.7230 C 0 0 0 0 0 0 -6.7561 4.0159 7.7292 O 0 0 0 0 0 0 -6.1521 4.3021 5.4085 C 0 0 1 0 0 0 -6.7435 3.4695 5.0252 H 0 0 0 0 0 0 -6.3770 5.7168 4.3134 S 0 0 0 0 0 0 -4.6672 3.9100 5.5863 C 0 0 0 0 0 0 -4.1426 3.0163 4.4629 C 0 0 0 0 0 0 -4.8876 2.1847 3.9504 O 0 0 0 0 0 0 -2.8539 3.1981 4.1235 N 0 0 0 0 0 0 -2.0850 2.5454 3.1208 C 0 0 0 0 0 0 -2.6491 1.8473 2.0256 C 0 0 0 0 0 0 -1.8183 1.2448 1.0615 C 0 0 0 0 0 0 -0.4170 1.3383 1.1723 C 0 0 0 0 0 0 0.1497 2.0393 2.2548 C 0 0 0 0 0 0 -0.6803 2.6423 3.2193 C 0 0 0 0 0 0 0.4736 0.6849 0.1359 C 0 0 0 0 0 0 -13.5153 10.3794 11.4193 H 0 0 0 0 0 0 -11.9097 10.1300 12.1044 H 0 0 0 0 0 0 -12.2516 11.5830 11.1668 H 0 0 0 0 0 0 -12.5732 10.1843 9.1098 H 0 0 0 0 0 0 -12.2299 8.7258 10.0509 H 0 0 0 0 0 0 -8.1177 10.2977 9.2475 H 0 0 0 0 0 0 -6.8720 9.3652 7.3220 H 0 0 0 0 0 0 -10.4988 7.5231 5.8825 H 0 0 0 0 0 0 -11.7366 8.4430 7.7820 H 0 0 0 0 0 0 -7.8736 6.2658 7.5003 H 0 0 0 0 0 0 -4.5353 3.3464 6.5112 H 0 0 0 0 0 0 -4.0541 4.8065 5.6820 H 0 0 0 0 0 0 -2.3473 3.8622 4.6853 H 0 0 0 0 0 0 -3.7179 1.7649 1.8979 H 0 0 0 0 0 0 -2.2664 0.7116 0.2355 H 0 0 0 0 0 0 1.2231 2.1169 2.3507 H 0 0 0 0 0 0 -0.2225 3.1742 4.0402 H 0 0 0 0 0 0 1.4181 1.2207 0.0383 H 0 0 0 0 0 0 -0.0096 0.6757 -0.8416 H 0 0 0 0 0 0 0.6898 -0.3447 0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03892804 > 15_S_17_13_18_16 > -23.4788 > 8.2803e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03892804-4834 $$$$ ZINC03892805 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2068 -8.5912 -0.3457 C 0 0 0 0 0 0 0.8782 -7.2131 -0.9226 C 0 0 0 0 0 0 0.3930 -6.3927 0.1300 O 0 0 0 0 0 0 0.0254 -5.0983 -0.1654 C 0 0 0 0 0 0 -0.4704 -4.3195 0.8986 C 0 0 0 0 0 0 -0.8689 -2.9853 0.6927 C 0 0 0 0 0 0 -0.7653 -2.4045 -0.5885 C 0 0 0 0 0 0 -0.2849 -3.1811 -1.6621 C 0 0 0 0 0 0 0.1122 -4.5162 -1.4544 C 0 0 0 0 0 0 -1.1539 -1.0803 -0.8038 N 0 0 0 0 0 0 -0.3184 -0.1309 -0.5243 C 0 0 0 0 0 0 0.9615 -0.3557 -0.0383 N 0 0 0 0 0 0 1.7533 0.6881 0.2088 C 0 0 0 0 0 0 2.9163 0.5766 0.5850 O 0 0 0 0 0 0 1.0958 2.0416 -0.0266 C 0 0 2 0 0 0 0.9677 2.4965 0.9566 H 0 0 0 0 0 0 -0.5340 1.6563 -0.6940 S 0 0 0 0 0 0 1.9283 2.9440 -0.9655 C 0 0 0 0 0 0 1.6320 4.4305 -0.7737 C 0 0 0 0 0 0 1.5121 4.8799 0.3631 O 0 0 0 0 0 0 1.5122 5.1577 -1.8989 N 0 0 0 0 0 0 1.2409 6.5456 -2.0494 C 0 0 0 0 0 0 0.7757 6.9793 -3.3101 C 0 0 0 0 0 0 0.5022 8.3411 -3.5432 C 0 0 0 0 0 0 0.6994 9.2853 -2.5186 C 0 0 0 0 0 0 1.1745 8.8653 -1.2623 C 0 0 0 0 0 0 1.4484 7.5039 -1.0272 C 0 0 0 0 0 0 1.9654 -8.5165 0.4336 H 0 0 0 0 0 0 0.3208 -9.0511 0.0924 H 0 0 0 0 0 0 1.5845 -9.2593 -1.1196 H 0 0 0 0 0 0 0.1250 -7.3134 -1.7056 H 0 0 0 0 0 0 1.7759 -6.7766 -1.3632 H 0 0 0 0 0 0 -0.5497 -4.7557 1.8835 H 0 0 0 0 0 0 -1.2552 -2.4112 1.5227 H 0 0 0 0 0 0 -0.2194 -2.7539 -2.6523 H 0 0 0 0 0 0 0.4769 -5.0736 -2.3031 H 0 0 0 0 0 0 1.2963 -1.2956 0.1040 H 0 0 0 0 0 0 2.9931 2.8191 -0.7623 H 0 0 0 0 0 0 1.7792 2.6466 -2.0037 H 0 0 0 0 0 0 1.5745 4.6386 -2.7591 H 0 0 0 0 0 0 0.6162 6.2716 -4.1103 H 0 0 0 0 0 0 0.1402 8.6622 -4.5092 H 0 0 0 0 0 0 0.4897 10.3305 -2.6958 H 0 0 0 0 0 0 1.3327 9.5876 -0.4746 H 0 0 0 0 0 0 1.8243 7.2212 -0.0553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03892805 > 15_R_17_13_18_16 > -21.3493 > 7.1294e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03892805-4835 $$$$ ZINC03892807 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7302 0.5787 -0.3274 C 0 0 0 0 0 0 3.5990 1.5979 -0.4729 C 0 0 0 0 0 0 2.4534 1.0920 0.1966 O 0 0 0 0 0 0 1.3074 1.8565 0.2015 C 0 0 0 0 0 0 0.1973 1.3340 0.8937 C 0 0 0 0 0 0 -1.0171 2.0431 0.9516 C 0 0 0 0 0 0 -1.1416 3.2894 0.3027 C 0 0 0 0 0 0 -0.0314 3.8270 -0.3791 C 0 0 0 0 0 0 1.1834 3.1166 -0.4348 C 0 0 0 0 0 0 -2.3429 4.0006 0.3497 N 0 0 0 0 0 0 -3.2847 3.6920 -0.4842 C 0 0 0 0 0 0 -3.1607 2.6998 -1.4461 N 0 0 0 0 0 0 -4.1836 2.4626 -2.2674 C 0 0 0 0 0 0 -4.1374 1.6452 -3.1821 O 0 0 0 0 0 0 -5.4214 3.3037 -1.9852 C 0 0 1 0 0 0 -6.1758 2.6184 -1.5965 H 0 0 0 0 0 0 -4.9283 4.4240 -0.6613 S 0 0 0 0 0 0 -5.9233 4.0463 -3.2450 C 0 0 0 0 0 0 -7.3933 4.4554 -3.1568 C 0 0 0 0 0 0 -8.1923 3.7290 -2.5713 O 0 0 0 0 0 0 -7.7179 5.6089 -3.7676 N 0 0 0 0 0 0 -8.9796 6.2600 -3.8499 C 0 0 0 0 0 0 -9.1386 7.2354 -4.8584 C 0 0 0 0 0 0 -10.3522 7.9376 -4.9911 C 0 0 0 0 0 0 -11.4177 7.6767 -4.1097 C 0 0 0 0 0 0 -11.2655 6.7154 -3.0932 C 0 0 0 0 0 0 -10.0527 6.0121 -2.9591 C 0 0 0 0 0 0 5.6349 0.9244 -0.8274 H 0 0 0 0 0 0 4.9699 0.4104 0.7227 H 0 0 0 0 0 0 4.4497 -0.3797 -0.7646 H 0 0 0 0 0 0 3.3829 1.7574 -1.5304 H 0 0 0 0 0 0 3.9052 2.5504 -0.0374 H 0 0 0 0 0 0 0.2833 0.3787 1.3904 H 0 0 0 0 0 0 -1.8514 1.6261 1.4971 H 0 0 0 0 0 0 -0.1080 4.7899 -0.8632 H 0 0 0 0 0 0 2.0068 3.5633 -0.9698 H 0 0 0 0 0 0 -2.3009 2.1820 -1.5378 H 0 0 0 0 0 0 -5.2942 4.9150 -3.4406 H 0 0 0 0 0 0 -5.8383 3.4009 -4.1206 H 0 0 0 0 0 0 -6.9720 6.0555 -4.2752 H 0 0 0 0 0 0 -8.3342 7.4509 -5.5462 H 0 0 0 0 0 0 -10.4664 8.6773 -5.7701 H 0 0 0 0 0 0 -12.3497 8.2145 -4.2105 H 0 0 0 0 0 0 -12.0791 6.5159 -2.4110 H 0 0 0 0 0 0 -9.9681 5.2917 -2.1593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03892807 > 15_S_17_13_18_16 > -21.3577 > 0.000165118 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03892807-4836 $$$$ ZINC03892981 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.5948 10.3081 -4.0668 C 0 0 0 0 0 0 10.2538 9.6092 -3.9798 C 0 0 0 0 0 0 9.3397 9.9558 -2.9654 C 0 0 0 0 0 0 8.0904 9.3111 -2.8843 C 0 0 0 0 0 0 7.7365 8.3149 -3.8262 C 0 0 0 0 0 0 8.6619 7.9670 -4.8336 C 0 0 0 0 0 0 9.9108 8.6123 -4.9141 C 0 0 0 0 0 0 6.5054 7.6033 -3.8002 N 0 0 0 0 0 0 5.3496 7.9215 -3.1904 C 0 0 0 0 0 0 5.1587 8.9552 -2.5546 O 0 0 0 0 0 0 4.2134 6.9118 -3.3495 C 0 0 0 0 0 0 3.3009 6.8215 -2.1047 C 0 0 1 0 0 0 3.1269 7.8036 -1.6631 H 0 0 0 0 0 0 1.9282 6.2521 -2.4374 C 0 0 0 0 0 0 1.2259 6.7080 -3.3350 O 0 0 0 0 0 0 1.5655 5.2172 -1.6793 N 0 0 0 0 0 0 2.4550 4.7314 -0.7317 C 0 0 0 0 0 0 2.1935 3.7293 0.0461 N 0 0 0 0 0 0 0.9502 3.1025 -0.0621 C 0 0 0 0 0 0 0.7725 2.0208 -0.9485 C 0 0 0 0 0 0 -0.4839 1.3956 -1.0582 C 0 0 0 0 0 0 -1.5771 1.8288 -0.2825 C 0 0 0 0 0 0 -1.3903 2.9062 0.6187 C 0 0 0 0 0 0 -0.1342 3.5334 0.7293 C 0 0 0 0 0 0 -2.7685 1.1602 -0.4574 O 0 0 0 0 0 0 -3.8829 1.5611 0.3261 C 0 0 0 0 0 0 3.9597 5.7287 -0.8308 S 0 0 0 0 0 0 12.3481 9.6552 -4.5085 H 0 0 0 0 0 0 11.5122 11.2041 -4.6824 H 0 0 0 0 0 0 11.9447 10.6026 -3.0769 H 0 0 0 0 0 0 9.5903 10.7174 -2.2412 H 0 0 0 0 0 0 7.4232 9.5950 -2.0844 H 0 0 0 0 0 0 8.4217 7.2061 -5.5614 H 0 0 0 0 0 0 10.6035 8.3389 -5.6969 H 0 0 0 0 0 0 6.4873 6.7610 -4.3510 H 0 0 0 0 0 0 4.6078 5.9254 -3.5946 H 0 0 0 0 0 0 3.6358 7.2367 -4.2163 H 0 0 0 0 0 0 0.6679 4.7781 -1.8096 H 0 0 0 0 0 0 1.5987 1.6653 -1.5472 H 0 0 0 0 0 0 -0.6125 0.5694 -1.7419 H 0 0 0 0 0 0 -2.1938 3.2693 1.2404 H 0 0 0 0 0 0 -0.0058 4.3491 1.4264 H 0 0 0 0 0 0 -3.6850 1.4404 1.3920 H 0 0 0 0 0 0 -4.1605 2.5965 0.1240 H 0 0 0 0 0 0 -4.7406 0.9360 0.0778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03892981 > 12_S_27_14_11_13 > -21.7679 > 9.19331e-05 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC03892981-4837 $$$$ ZINC03892982 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1012 10.6699 -2.7474 C 0 0 0 0 0 0 0.4350 9.2145 -2.4936 C 0 0 0 0 0 0 0.9415 8.8124 -1.2420 C 0 0 0 0 0 0 1.2540 7.4603 -1.0030 C 0 0 0 0 0 0 1.0568 6.4904 -2.0155 C 0 0 0 0 0 0 0.5620 6.9038 -3.2712 C 0 0 0 0 0 0 0.2495 8.2560 -3.5091 C 0 0 0 0 0 0 1.3657 5.1108 -1.8607 N 0 0 0 0 0 0 1.5271 4.3947 -0.7337 C 0 0 0 0 0 0 1.4194 4.8481 0.4028 O 0 0 0 0 0 0 1.8560 2.9147 -0.9225 C 0 0 0 0 0 0 1.0638 1.9983 0.0376 C 0 0 2 0 0 0 0.9427 2.4565 1.0201 H 0 0 0 0 0 0 1.7590 0.6631 0.2692 C 0 0 0 0 0 0 2.9312 0.5828 0.6245 O 0 0 0 0 0 0 0.9891 -0.4017 0.0434 N 0 0 0 0 0 0 -0.3047 -0.2119 -0.4203 C 0 0 0 0 0 0 -1.1217 -1.1836 -0.6774 N 0 0 0 0 0 0 -0.6965 -2.4963 -0.4609 C 0 0 0 0 0 0 -0.2180 -3.2685 -1.5384 C 0 0 0 0 0 0 0.2152 -4.5923 -1.3298 C 0 0 0 0 0 0 0.1670 -5.1673 -0.0356 C 0 0 0 0 0 0 -0.3269 -4.3932 1.0328 C 0 0 0 0 0 0 -0.7615 -3.0705 0.8259 C 0 0 0 0 0 0 0.5714 -6.4503 0.2598 O 0 0 0 0 0 0 1.0532 -7.2621 -0.8010 C 0 0 0 0 0 0 -0.5680 1.5681 -0.5967 S 0 0 0 0 0 0 0.9780 11.1967 -3.1246 H 0 0 0 0 0 0 -0.6998 10.7648 -3.4810 H 0 0 0 0 0 0 -0.2253 11.1594 -1.8293 H 0 0 0 0 0 0 1.0965 9.5382 -0.4568 H 0 0 0 0 0 0 1.6518 7.1943 -0.0353 H 0 0 0 0 0 0 0.4098 6.1873 -4.0648 H 0 0 0 0 0 0 -0.1330 8.5536 -4.4748 H 0 0 0 0 0 0 1.4239 4.5878 -2.7188 H 0 0 0 0 0 0 2.9271 2.8172 -0.7390 H 0 0 0 0 0 0 1.6944 2.6072 -1.9558 H 0 0 0 0 0 0 1.3498 -1.3319 0.1856 H 0 0 0 0 0 0 -0.1818 -2.8468 -2.5325 H 0 0 0 0 0 0 0.5771 -5.1468 -2.1815 H 0 0 0 0 0 0 -0.3769 -4.8242 2.0220 H 0 0 0 0 0 0 -1.1456 -2.5001 1.6594 H 0 0 0 0 0 0 1.3237 -8.2425 -0.4091 H 0 0 0 0 0 0 0.2903 -7.4123 -1.5661 H 0 0 0 0 0 0 1.9455 -6.8324 -1.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03892982 > 12_R_27_14_11_13 > -21.694 > 7.80743e-05 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC03892982-4838 $$$$ ZINC03894762 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -5.8100 3.7153 1.1595 C 0 0 0 0 0 0 -5.3450 2.9060 -0.0602 C 0 0 0 0 0 0 -5.6896 3.6155 -1.3781 C 0 0 0 0 0 0 -3.8610 2.5753 0.0231 C 0 0 0 0 0 0 -3.4372 1.2329 0.1011 C 0 0 0 0 0 0 -2.0658 0.9226 0.1772 C 0 0 0 0 0 0 -1.0948 1.9465 0.1693 C 0 0 0 0 0 0 -1.5224 3.2942 0.1018 C 0 0 0 0 0 0 -2.8941 3.6027 0.0260 C 0 0 0 0 0 0 0.2679 1.5501 0.2669 N 0 0 0 0 0 0 1.3837 2.2494 -0.0041 C 0 0 0 0 0 0 1.4011 3.4041 -0.4238 O 0 0 0 0 0 0 2.6998 1.5006 0.2247 C 0 0 0 0 0 0 3.9430 2.4026 0.1161 C 0 0 0 0 0 0 5.2447 1.6330 0.3741 C 0 0 0 0 0 0 6.3971 2.5229 0.2503 N 0 0 2 0 0 0 7.9547 1.8112 0.2433 S 0 0 0 0 0 0 8.9306 2.9070 0.2972 O 0 0 0 0 0 0 7.9459 0.7329 1.2418 O 0 0 0 0 0 0 8.0788 1.0527 -1.3630 C 0 0 0 0 0 0 7.5084 1.5031 -2.5246 C 0 0 0 0 0 0 7.7737 0.6511 -3.6392 C 0 0 0 0 0 0 8.5349 -0.4402 -3.3043 C 0 0 0 0 0 0 8.9406 -0.4432 -1.6052 S 0 0 0 0 0 0 -6.8839 3.8996 1.1230 H 0 0 0 0 0 0 -5.5995 3.1793 2.0855 H 0 0 0 0 0 0 -5.3108 4.6828 1.2165 H 0 0 0 0 0 0 -5.8963 1.9644 -0.0496 H 0 0 0 0 0 0 -5.3941 3.0095 -2.2352 H 0 0 0 0 0 0 -6.7615 3.7979 -1.4581 H 0 0 0 0 0 0 -5.1839 4.5775 -1.4634 H 0 0 0 0 0 0 -4.1623 0.4322 0.1029 H 0 0 0 0 0 0 -1.7700 -0.1144 0.2355 H 0 0 0 0 0 0 -0.8188 4.1128 0.1137 H 0 0 0 0 0 0 -3.1989 4.6373 -0.0282 H 0 0 0 0 0 0 0.4164 0.5934 0.5419 H 0 0 0 0 0 0 2.6707 1.0389 1.2123 H 0 0 0 0 0 0 2.7663 0.6936 -0.5055 H 0 0 0 0 0 0 3.9787 2.8538 -0.8775 H 0 0 0 0 0 0 3.8545 3.2288 0.8238 H 0 0 0 0 0 0 5.2452 1.1890 1.3713 H 0 0 0 0 0 0 5.3484 0.8130 -0.3386 H 0 0 0 0 0 0 6.3916 3.2716 0.9405 H 0 0 0 0 0 0 6.9213 2.4070 -2.5986 H 0 0 0 0 0 0 7.4016 0.8671 -4.6309 H 0 0 0 0 0 0 8.8836 -1.2398 -3.9430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 M END > ZINC03894762 > -17.8953 > 0.000104395 > 1 > 16_R_17_15_43 > 16_R_17_15_43 > ZINC03894762-4839 $$$$ ZINC03896584 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4406 12.5424 4.5197 C 0 0 0 0 0 0 3.2503 11.1040 4.0354 C 0 0 0 0 0 0 2.0160 11.0275 3.3379 O 0 0 0 0 0 0 1.6426 9.8158 2.7987 C 0 0 0 0 0 0 0.4218 9.7789 2.0982 C 0 0 0 0 0 0 -0.0428 8.5860 1.5123 C 0 0 0 0 0 0 0.7197 7.3993 1.6144 C 0 0 0 0 0 0 1.9372 7.4291 2.3245 C 0 0 0 0 0 0 2.3997 8.6239 2.9091 C 0 0 0 0 0 0 0.3194 6.1499 1.0709 N 0 0 0 0 0 0 -0.5893 5.8802 0.1179 C 0 0 0 0 0 0 -1.2563 6.7232 -0.4756 O 0 0 0 0 0 0 -0.7839 4.3999 -0.2235 C 0 0 0 0 0 0 0.4806 3.7336 -0.8279 C 0 0 0 0 0 0 0.9131 2.5255 -0.0833 N 0 0 0 0 0 0 0.5709 1.2977 -0.5869 C 0 0 0 0 0 0 -0.0973 1.1193 -1.6073 O 0 0 0 0 0 0 1.0657 0.1606 0.1974 C 0 0 0 0 0 0 1.7921 0.2992 1.3261 C 0 0 0 0 0 0 2.1823 -0.9183 1.9491 C 0 0 0 0 0 0 1.7135 -1.9972 1.2339 C 0 0 0 0 0 0 0.8003 -1.5127 -0.1921 S 0 0 0 0 0 0 2.0702 1.6124 1.7467 N 0 0 0 0 0 0 2.6003 1.7544 2.5934 H 0 0 0 0 0 0 1.6357 2.7061 1.0776 C 0 0 0 0 0 0 1.8837 3.8217 1.5377 O 0 0 0 0 0 0 3.4558 13.2370 3.6796 H 0 0 0 0 0 0 2.6297 12.8396 5.1849 H 0 0 0 0 0 0 4.3789 12.6515 5.0633 H 0 0 0 0 0 0 3.2471 10.4265 4.8906 H 0 0 0 0 0 0 4.0766 10.8255 3.3794 H 0 0 0 0 0 0 -0.1682 10.6792 2.0102 H 0 0 0 0 0 0 -0.9901 8.6064 0.9951 H 0 0 0 0 0 0 2.5315 6.5318 2.4220 H 0 0 0 0 0 0 3.3395 8.5983 3.4379 H 0 0 0 0 0 0 0.8572 5.3480 1.3864 H 0 0 0 0 0 0 -1.6121 4.3132 -0.9288 H 0 0 0 0 0 0 -1.1154 3.8875 0.6802 H 0 0 0 0 0 0 1.3131 4.4392 -0.8788 H 0 0 0 0 0 0 0.2869 3.5129 -1.8793 H 0 0 0 0 0 0 2.7656 -0.9698 2.8579 H 0 0 0 0 0 0 1.8435 -3.0488 1.4502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03896584 > -0.218024 > 0.000160497 > 1 > ZINC03896584-4840 $$$$ ZINC03906290 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6725 -1.5369 0.2975 C 0 0 0 0 0 0 4.8340 -0.1446 0.2576 S 0 0 0 0 0 0 3.9041 1.3375 0.0011 C 0 0 0 0 0 0 2.6016 1.2983 -0.5372 C 0 0 0 0 0 0 1.8917 2.4960 -0.7442 C 0 0 0 0 0 0 2.4783 3.7325 -0.4131 C 0 0 0 0 0 0 3.7775 3.7838 0.1358 C 0 0 0 0 0 0 4.4908 2.5753 0.3308 C 0 0 0 0 0 0 4.3145 5.0680 0.4258 N 0 0 0 0 0 0 5.3257 5.3987 1.2461 C 0 0 0 0 0 0 5.9096 4.6178 1.9941 O 0 0 0 0 0 0 5.6411 6.8668 1.2785 C 0 0 0 0 0 0 5.6102 7.6477 0.1003 C 0 0 0 0 0 0 5.9221 9.0208 0.1475 C 0 0 0 0 0 0 6.2703 9.6375 1.3676 C 0 0 0 0 0 0 6.3248 8.8509 2.5428 C 0 0 0 0 0 0 6.0167 7.4773 2.4937 C 0 0 0 0 0 0 6.5820 11.0228 1.3300 N 0 0 0 0 0 0 6.7085 11.9151 2.3242 C 0 0 0 0 0 0 6.5580 11.6724 3.5200 O 0 0 0 0 0 0 7.0522 13.3410 1.8709 C 0 0 1 0 0 0 6.1997 13.9915 2.0727 H 0 0 0 0 0 0 8.3179 13.9166 2.5295 C 0 0 0 0 0 0 9.1990 14.3189 1.3561 C 0 0 0 0 0 0 8.2081 14.4294 0.2051 C 0 0 0 0 0 0 7.3197 13.3554 0.4642 O 0 0 0 0 0 0 2.8863 -1.3580 1.0313 H 0 0 0 0 0 0 3.2179 -1.6904 -0.6810 H 0 0 0 0 0 0 4.1985 -2.4506 0.5741 H 0 0 0 0 0 0 2.1395 0.3610 -0.8045 H 0 0 0 0 0 0 0.8952 2.4654 -1.1600 H 0 0 0 0 0 0 1.9155 4.6398 -0.5794 H 0 0 0 0 0 0 5.4950 2.5740 0.7285 H 0 0 0 0 0 0 3.8521 5.8548 0.0018 H 0 0 0 0 0 0 5.3649 7.1991 -0.8514 H 0 0 0 0 0 0 5.8938 9.5975 -0.7657 H 0 0 0 0 0 0 6.6117 9.2739 3.4939 H 0 0 0 0 0 0 6.0699 6.8869 3.3982 H 0 0 0 0 0 0 6.7201 11.4479 0.4229 H 0 0 0 0 0 0 8.0559 14.7837 3.1363 H 0 0 0 0 0 0 8.8271 13.2045 3.1815 H 0 0 0 0 0 0 9.7518 15.2423 1.5315 H 0 0 0 0 0 0 9.9194 13.5274 1.1450 H 0 0 0 0 0 0 7.6670 15.3766 0.2396 H 0 0 0 0 0 0 8.6829 14.3360 -0.7721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03906290 > 21_R_26_19_23_22 > 27.7538 > 7.03779e-05 > 1 > 21_R_26_19_23_22 > 21_R_26_19_23_22 > ZINC03906290-4841 $$$$ ZINC03906626 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9731 3.5430 0.6020 C 0 0 0 0 0 0 1.8784 2.0138 0.5545 C 0 0 0 0 0 0 0.4573 1.5227 0.2444 C 0 0 0 0 0 0 0.3625 -0.0082 0.1967 C 0 0 0 0 0 0 -1.0657 -0.4970 -0.1151 C 0 0 0 0 0 0 -1.1499 -1.9746 -0.1595 N 0 0 0 0 0 0 -1.4310 -2.6340 1.0029 C 0 0 0 0 0 0 -1.6047 -2.0701 2.0879 O 0 0 0 0 0 0 -1.5234 -4.1329 0.9344 C 0 0 0 0 0 0 -1.8293 -4.9183 2.0661 C 0 0 0 0 0 0 -1.9050 -6.3216 1.9492 C 0 0 0 0 0 0 -1.6637 -6.9507 0.7030 C 0 0 0 0 0 0 -1.3747 -6.1566 -0.4285 C 0 0 0 0 0 0 -1.3031 -4.7561 -0.3025 C 0 0 0 0 0 0 -1.0119 -3.9374 -1.4071 N 0 0 0 0 0 0 -0.8518 -4.3707 -2.3046 H 0 0 0 0 0 0 -0.9298 -2.5952 -1.3612 C 0 0 0 0 0 0 -0.6567 -1.9890 -2.3951 O 0 0 0 0 0 0 -1.7547 -8.4418 0.5544 C 0 0 0 0 0 0 -2.1321 -8.9373 -0.5048 O 0 0 0 0 0 0 -1.3089 -9.1382 1.6136 N 0 0 0 0 0 0 -1.2708 -10.5461 1.8153 C 0 0 0 0 0 0 -0.4343 -11.0292 2.8455 C 0 0 0 0 0 0 -0.3566 -12.4094 3.1163 C 0 0 0 0 0 0 -1.1226 -13.3193 2.3633 C 0 0 0 0 0 0 -1.9683 -12.8488 1.3426 C 0 0 0 0 0 0 -2.0463 -11.4694 1.0698 C 0 0 0 0 0 0 -2.7115 -13.7248 0.6271 F 0 0 0 0 0 0 1.6866 3.9864 -0.3522 H 0 0 0 0 0 0 1.3212 3.9555 1.3727 H 0 0 0 0 0 0 2.9916 3.8631 0.8235 H 0 0 0 0 0 0 2.2083 1.6037 1.5100 H 0 0 0 0 0 0 2.5703 1.6345 -0.1989 H 0 0 0 0 0 0 0.1305 1.9360 -0.7111 H 0 0 0 0 0 0 -0.2322 1.9056 0.9983 H 0 0 0 0 0 0 1.0533 -0.3873 -0.5583 H 0 0 0 0 0 0 0.6912 -0.4181 1.1530 H 0 0 0 0 0 0 -1.7603 -0.0902 0.6226 H 0 0 0 0 0 0 -1.4033 -0.0607 -1.0574 H 0 0 0 0 0 0 -2.0142 -4.4430 3.0199 H 0 0 0 0 0 0 -2.1657 -6.9036 2.8220 H 0 0 0 0 0 0 -1.2111 -6.6319 -1.3865 H 0 0 0 0 0 0 -0.9117 -8.5719 2.3449 H 0 0 0 0 0 0 0.1626 -10.3478 3.4348 H 0 0 0 0 0 0 0.2903 -12.7720 3.9019 H 0 0 0 0 0 0 -1.0683 -14.3789 2.5663 H 0 0 0 0 0 0 -2.7159 -11.1483 0.2863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03906626 > 4.89044 > 0.000119741 > 1 > ZINC03906626-4842 $$$$ ZINC03907212 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.4177 4.2743 -0.5327 C 0 0 0 0 0 0 -0.3685 3.8996 0.5727 C 0 0 0 0 0 0 -0.6564 2.5413 0.8097 C 0 0 0 0 0 0 -0.1638 1.5421 -0.0652 C 0 0 0 0 0 0 0.6332 1.9284 -1.1649 C 0 0 0 0 0 0 0.9200 3.2870 -1.4005 C 0 0 0 0 0 0 -0.3927 0.1498 0.1137 N 0 0 0 0 0 0 -1.3239 -0.4761 0.8546 C 0 0 0 0 0 0 -2.1828 0.0927 1.5244 O 0 0 0 0 0 0 -1.2813 -2.0072 0.8225 C 0 0 0 0 0 0 -2.6820 -2.6457 0.8559 C 0 0 0 0 0 0 -2.6358 -4.1786 0.7615 C 0 0 0 0 0 0 -4.0346 -4.8084 0.7902 C 0 0 0 0 0 0 -3.9880 -6.3455 0.6897 C 0 0 0 0 0 0 -5.3415 -6.9418 0.7103 N 0 0 0 0 0 0 -5.9827 -7.1150 -0.4877 C 0 0 0 0 0 0 -5.5129 -6.8073 -1.5863 O 0 0 0 0 0 0 -7.3194 -7.7109 -0.3815 C 0 0 0 0 0 0 -7.8832 -8.0587 0.7938 C 0 0 0 0 0 0 -9.1863 -8.6203 0.6984 C 0 0 0 0 0 0 -9.5889 -8.6831 -0.6167 C 0 0 0 0 0 0 -8.3708 -8.0544 -1.7228 S 0 0 0 0 0 0 -7.1256 -7.8263 1.9556 N 0 0 0 0 0 0 -7.5129 -8.0669 2.8553 H 0 0 0 0 0 0 -5.8866 -7.2795 1.9323 C 0 0 0 0 0 0 -5.3030 -7.1065 3.0006 O 0 0 0 0 0 0 0.6363 5.3172 -0.7123 H 0 0 0 0 0 0 -0.7524 4.6536 1.2444 H 0 0 0 0 0 0 -1.2523 2.2914 1.6746 H 0 0 0 0 0 0 1.0279 1.1869 -1.8440 H 0 0 0 0 0 0 1.5257 3.5723 -2.2483 H 0 0 0 0 0 0 0.1996 -0.4575 -0.4277 H 0 0 0 0 0 0 -0.7522 -2.3405 -0.0708 H 0 0 0 0 0 0 -0.6994 -2.3461 1.6800 H 0 0 0 0 0 0 -3.1926 -2.3553 1.7760 H 0 0 0 0 0 0 -3.2828 -2.2465 0.0370 H 0 0 0 0 0 0 -2.1262 -4.4725 -0.1572 H 0 0 0 0 0 0 -2.0427 -4.5760 1.5865 H 0 0 0 0 0 0 -4.5417 -4.5153 1.7111 H 0 0 0 0 0 0 -4.6273 -4.4040 -0.0320 H 0 0 0 0 0 0 -3.4515 -6.6369 -0.2155 H 0 0 0 0 0 0 -3.3756 -6.7471 1.4994 H 0 0 0 0 0 0 -9.7644 -8.9461 1.5518 H 0 0 0 0 0 0 -10.5236 -9.0571 -1.0110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03907212 > 2.76966 > 0.000120966 > 1 > ZINC03907212-4843 $$$$ ZINC03920778 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.0713 0.5342 2.4662 C 0 0 0 0 0 0 -10.3217 0.4254 0.1299 C 0 0 0 0 0 0 -8.7639 1.2062 1.9112 C 0 0 0 0 0 0 -7.5410 0.5321 1.4411 C 0 0 0 0 0 0 -6.5893 -0.0976 1.0066 C 0 0 0 0 0 0 -5.6239 -0.9873 0.4105 C 0 0 0 0 0 0 -6.0247 -1.9587 -0.2217 O 0 0 0 0 0 0 -4.3415 -0.6370 0.6082 N 0 0 0 0 0 0 -3.1633 -1.3071 0.1816 C 0 0 0 0 0 0 -3.1391 -2.6621 -0.2267 C 0 0 0 0 0 0 -1.9236 -3.2654 -0.5940 C 0 0 0 0 0 0 -0.7141 -2.5505 -0.5670 C 0 0 0 0 0 0 -0.7399 -1.1928 -0.1681 C 0 0 0 0 0 0 -1.9554 -0.5786 0.2121 C 0 0 0 0 0 0 0.5043 -0.5300 -0.1630 C 0 0 0 0 0 0 1.6342 -1.1652 -0.4948 N 0 0 0 0 0 0 1.5405 -2.4395 -0.8500 C 0 0 0 0 0 0 0.4279 -3.1583 -0.9078 N 0 0 0 0 0 0 0.6042 0.7757 0.1709 N 0 0 0 0 0 0 1.6325 1.6271 0.3691 C 0 0 0 0 0 0 1.5429 2.9436 -0.1319 C 0 0 0 0 0 0 2.5942 3.8579 0.0785 C 0 0 0 0 0 0 3.7390 3.4640 0.7978 C 0 0 0 0 0 0 3.8322 2.1553 1.3067 C 0 0 0 0 0 0 2.7818 1.2416 1.0955 C 0 0 0 0 0 0 5.3739 1.6257 2.2875 Br 0 0 0 0 0 0 -11.4655 1.5490 2.3855 H 0 0 0 0 0 0 -11.8802 -0.1608 2.2334 H 0 0 0 0 0 0 -10.7884 0.3634 3.5064 H 0 0 0 0 0 0 -9.4988 0.1767 -0.5425 H 0 0 0 0 0 0 -11.1331 -0.2703 -0.0909 H 0 0 0 0 0 0 -10.6664 1.4307 -0.1192 H 0 0 0 0 0 0 -8.6687 1.3272 2.9919 H 0 0 0 0 0 0 -8.8460 2.1989 1.4646 H 0 0 0 0 0 0 -4.1909 0.2261 1.1049 H 0 0 0 0 0 0 -4.0312 -3.2696 -0.2524 H 0 0 0 0 0 0 -1.9012 -4.3005 -0.8991 H 0 0 0 0 0 0 -1.9557 0.4489 0.5388 H 0 0 0 0 0 0 2.4593 -2.9387 -1.1207 H 0 0 0 0 0 0 -0.2727 1.2483 0.0548 H 0 0 0 0 0 0 0.6773 3.2637 -0.6932 H 0 0 0 0 0 0 2.5259 4.8616 -0.3150 H 0 0 0 0 0 0 4.5483 4.1613 0.9602 H 0 0 0 0 0 0 2.8706 0.2405 1.4912 H 0 0 0 0 0 0 -9.9165 0.3310 1.5579 N 0 3 0 0 0 0 -9.6083 -0.6221 1.7080 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 45 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 45 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03920778 > -75.2198 > 5.71579e-05 > 1 > ZINC03920778-4844 $$$$ ZINC03926873 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.4924 3.6485 -2.7674 C 0 0 0 0 0 0 -3.6580 3.1652 -1.5657 C 0 0 2 0 0 0 -3.7574 2.0792 -1.5234 H 0 0 0 0 0 0 -4.1259 3.7446 -0.2085 C 0 0 2 0 0 0 -3.5146 3.3506 0.6052 H 0 0 0 0 0 0 -5.5698 3.3790 0.1239 C 0 0 0 0 0 0 -6.5833 4.3605 0.2349 C 0 0 0 0 0 0 -7.9073 3.9858 0.5368 C 0 0 0 0 0 0 -8.2301 2.6300 0.7343 C 0 0 0 0 0 0 -7.2264 1.6484 0.6349 C 0 0 0 0 0 0 -5.9026 2.0227 0.3338 C 0 0 0 0 0 0 -3.8999 5.1393 -0.2752 O 0 0 0 0 0 0 -2.2470 3.4593 -1.7686 N 0 0 0 0 0 0 -1.2200 2.9256 -1.0318 C 0 0 0 0 0 0 -0.1065 3.6287 -1.0627 N 0 0 0 0 0 0 0.8476 3.0724 -0.3425 C 0 0 0 0 0 0 0.7924 1.9509 0.3479 N 0 0 0 0 0 0 -0.3931 1.3641 0.2716 C 0 0 0 0 0 0 -1.4541 1.7935 -0.3984 N 0 0 0 0 0 0 -0.5824 -0.1104 1.1448 Cl 0 0 0 0 0 0 2.0305 3.7770 -0.3545 N 0 0 0 0 0 0 3.2802 3.5589 0.1059 C 0 0 0 0 0 0 3.5194 2.9552 1.3713 C 0 0 0 0 0 0 4.8356 2.7536 1.8449 C 0 0 0 0 0 0 5.8962 3.1754 1.0298 C 0 0 0 0 0 0 5.6744 3.7704 -0.1937 C 0 0 0 0 0 0 4.3765 3.9818 -0.6864 C 0 0 0 0 0 0 6.8635 4.0826 -0.7697 O 0 0 0 0 0 0 7.8511 3.6593 0.1354 C 0 0 0 0 0 0 7.2305 3.0944 1.2617 O 0 0 0 0 0 0 -4.1573 3.1696 -3.6880 H 0 0 0 0 0 0 -5.5463 3.3964 -2.6429 H 0 0 0 0 0 0 -4.4234 4.7262 -2.9133 H 0 0 0 0 0 0 -6.3580 5.4079 0.1006 H 0 0 0 0 0 0 -8.6754 4.7409 0.6222 H 0 0 0 0 0 0 -9.2454 2.3440 0.9681 H 0 0 0 0 0 0 -7.4710 0.6078 0.7927 H 0 0 0 0 0 0 -5.1382 1.2613 0.2651 H 0 0 0 0 0 0 -4.3915 5.4575 -1.0152 H 0 0 0 0 0 0 -2.0471 4.4091 -2.0362 H 0 0 0 0 0 0 1.9617 4.5497 -0.9960 H 0 0 0 0 0 0 2.6936 2.6411 1.9927 H 0 0 0 0 0 0 5.0205 2.2919 2.8029 H 0 0 0 0 0 0 4.2378 4.4498 -1.6494 H 0 0 0 0 0 0 8.4578 4.5124 0.4413 H 0 0 0 0 0 0 8.4900 2.9150 -0.3416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03926873 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > -202.312 > 0.000109775 > 1 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > 2_R_13_4_1_3 > 4_S_12_2_6_5 > ZINC03926873-4845 $$$$ ZINC03927155 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.4524 3.2775 1.6435 C 0 0 0 0 0 0 -2.2804 3.8417 2.6339 C 0 0 0 0 0 0 -3.4035 3.1334 3.1020 C 0 0 0 0 0 0 -3.6992 1.8599 2.5794 C 0 0 0 0 0 0 -2.8726 1.2939 1.5889 C 0 0 0 0 0 0 -1.7459 2.0011 1.1186 C 0 0 0 0 0 0 -0.8589 1.3959 0.0473 C 0 0 0 0 0 0 -1.3128 1.7906 -1.3646 C 0 0 0 0 0 0 -0.4238 1.1761 -2.4530 C 0 0 0 0 0 0 -0.8567 1.5572 -3.7890 N 0 0 0 0 0 0 -0.2329 1.1445 -4.9524 C 0 0 0 0 0 0 0.7926 0.3522 -4.9335 N 0 0 0 0 0 0 1.3727 -0.0152 -6.1354 N 0 3 0 0 0 0 1.0240 -1.0671 -6.6622 O 0 0 0 0 0 0 2.2356 0.7077 -6.6236 O 0 5 0 0 0 0 -0.8464 1.6805 -6.0745 N 0 0 0 0 0 0 -1.5816 0.7900 -6.9925 C 0 0 0 0 0 0 -2.8096 1.4699 -7.6437 C 0 0 0 0 0 0 -2.5123 2.9025 -7.8999 C 0 0 0 0 0 0 -1.4037 3.5598 -7.4400 C 0 0 0 0 0 0 -1.4522 4.8973 -7.8314 N 0 0 0 0 0 0 -2.5891 4.9913 -8.5169 C 0 0 0 0 0 0 -3.2659 3.8381 -8.5880 N 0 0 0 0 0 0 -4.1494 3.6957 -9.0550 H 0 0 0 0 0 0 -0.2986 2.9337 -6.6322 C 0 0 0 0 0 0 -4.4173 3.8256 4.3134 Cl 0 0 0 0 0 0 -0.5934 3.8295 1.2898 H 0 0 0 0 0 0 -2.0559 4.8185 3.0364 H 0 0 0 0 0 0 -4.5614 1.3187 2.9405 H 0 0 0 0 0 0 -3.1086 0.3163 1.1934 H 0 0 0 0 0 0 -0.8607 0.3099 0.1517 H 0 0 0 0 0 0 0.1710 1.7156 0.2130 H 0 0 0 0 0 0 -2.3458 1.4721 -1.5115 H 0 0 0 0 0 0 -1.3040 2.8780 -1.4534 H 0 0 0 0 0 0 0.6115 1.4925 -2.3133 H 0 0 0 0 0 0 -0.4344 0.0875 -2.3745 H 0 0 0 0 0 0 -1.6555 2.1736 -3.8322 H 0 0 0 0 0 0 -0.8862 0.5059 -7.7838 H 0 0 0 0 0 0 -1.8766 -0.1379 -6.4990 H 0 0 0 0 0 0 -3.6606 1.4007 -6.9655 H 0 0 0 0 0 0 -3.0900 0.9542 -8.5626 H 0 0 0 0 0 0 -2.9321 5.9120 -8.9672 H 0 0 0 0 0 0 0.0271 3.6034 -5.8350 H 0 0 0 0 0 0 0.5688 2.7213 -7.2579 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03927155 > 24.0862 > 8.4978e-05 > 1 > ZINC03927155-4846 $$$$ ZINC03927155 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3566 3.1120 1.9063 C 0 0 0 0 0 0 -2.1548 3.6018 2.9589 C 0 0 0 0 0 0 -3.2566 2.8540 3.4159 C 0 0 0 0 0 0 -3.5597 1.6143 2.8215 C 0 0 0 0 0 0 -2.7630 1.1224 1.7689 C 0 0 0 0 0 0 -1.6591 1.8705 1.3076 C 0 0 0 0 0 0 -0.8070 1.3468 0.1676 C 0 0 0 0 0 0 -1.3422 1.8003 -1.1977 C 0 0 0 0 0 0 -0.4874 1.2830 -2.3620 C 0 0 0 0 0 0 -1.0040 1.7165 -3.6540 N 0 0 0 0 0 0 -0.4125 1.3885 -4.8617 C 0 0 0 0 0 0 0.6657 0.6701 -4.9136 N 0 0 0 0 0 0 1.2074 0.3417 -6.1449 N 0 3 0 0 0 0 0.8752 -0.7116 -6.6764 O 0 0 0 0 0 0 1.9952 1.1203 -6.6734 O 0 5 0 0 0 0 -1.1104 1.9146 -5.9426 N 0 0 0 0 0 0 -1.9351 0.9863 -6.7489 C 0 0 0 0 0 0 -2.9994 1.6558 -7.6604 C 0 0 0 0 0 0 -2.4215 2.8860 -8.2639 C 0 0 0 0 0 0 -1.3384 3.5442 -7.7717 C 0 0 0 0 0 0 -2.0312 4.6269 -9.5812 C 0 0 0 0 0 0 -2.8401 3.5755 -9.3737 N 0 0 0 0 0 0 -3.6320 3.3233 -9.9590 H 0 0 0 0 0 0 -0.5685 3.1360 -6.5652 C 0 0 0 0 0 0 -4.2361 3.4578 4.6999 Cl 0 0 0 0 0 0 -0.5125 3.6938 1.5653 H 0 0 0 0 0 0 -1.9234 4.5509 3.4200 H 0 0 0 0 0 0 -4.4039 1.0418 3.1772 H 0 0 0 0 0 0 -3.0041 0.1687 1.3216 H 0 0 0 0 0 0 -0.7743 0.2573 0.2169 H 0 0 0 0 0 0 0.2205 1.6881 0.3024 H 0 0 0 0 0 0 -2.3694 1.4508 -1.3106 H 0 0 0 0 0 0 -1.3764 2.8904 -1.2222 H 0 0 0 0 0 0 0.5409 1.6329 -2.2524 H 0 0 0 0 0 0 -0.4516 0.1921 -2.3407 H 0 0 0 0 0 0 -1.8840 2.2080 -3.6053 H 0 0 0 0 0 0 -1.2558 0.4256 -7.3917 H 0 0 0 0 0 0 -2.4117 0.2437 -6.1053 H 0 0 0 0 0 0 -3.8720 1.9335 -7.0674 H 0 0 0 0 0 0 -3.3354 0.9644 -8.4345 H 0 0 0 0 0 0 -2.1042 5.3458 -10.3839 H 0 0 0 0 0 0 -0.5964 3.9453 -5.8338 H 0 0 0 0 0 0 0.4759 3.0008 -6.8430 H 0 0 0 0 0 0 -1.1110 4.6092 -8.6035 N 0 3 0 0 0 0 -0.3511 5.2754 -8.5002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 44 2 0 0 0 22 23 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 3 13 1 15 -1 44 1 M END > ZINC03927155 > 56.2599 > 5.90641e-05 > 1 > ZINC03927155-4847 $$$$ ZINC03927155 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.4351 3.1961 1.7454 C 0 0 0 0 0 0 -2.2621 3.7327 2.7519 C 0 0 0 0 0 0 -3.3958 3.0207 3.1877 C 0 0 0 0 0 0 -3.7032 1.7710 2.6167 C 0 0 0 0 0 0 -2.8776 1.2325 1.6101 C 0 0 0 0 0 0 -1.7403 1.9435 1.1721 C 0 0 0 0 0 0 -0.8545 1.3676 0.0838 C 0 0 0 0 0 0 -1.3154 1.7931 -1.3169 C 0 0 0 0 0 0 -0.4220 1.2157 -2.4219 C 0 0 0 0 0 0 -0.8640 1.6213 -3.7479 N 0 0 0 0 0 0 -0.2371 1.2440 -4.9218 C 0 0 0 0 0 0 0.8182 0.4918 -4.9200 N 0 0 0 0 0 0 1.3919 0.1429 -6.1303 N 0 3 0 0 0 0 1.0347 -0.8955 -6.6775 O 0 0 0 0 0 0 2.2638 0.8663 -6.6018 O 0 5 0 0 0 0 -0.8867 1.7627 -6.0331 N 0 0 0 0 0 0 -1.7173 0.8673 -6.8618 C 0 0 0 0 0 0 -2.8971 1.5798 -7.5737 C 0 0 0 0 0 0 -2.4646 2.9186 -8.0686 C 0 0 0 0 0 0 -1.3155 3.5274 -7.6543 C 0 0 0 0 0 0 -1.2637 4.7360 -8.3263 N 0 0 0 0 0 0 -2.3634 4.7962 -9.0897 C 0 0 0 0 0 0 -3.1454 3.7241 -8.9809 N 0 0 0 0 0 0 -0.5409 5.4380 -8.2673 H 0 0 0 0 0 0 -0.3372 2.9642 -6.6810 C 0 0 0 0 0 0 -4.4079 3.6795 4.4189 Cl 0 0 0 0 0 0 -0.5678 3.7507 1.4172 H 0 0 0 0 0 0 -2.0287 4.6912 3.1918 H 0 0 0 0 0 0 -4.5735 1.2270 2.9530 H 0 0 0 0 0 0 -3.1226 0.2730 1.1775 H 0 0 0 0 0 0 -0.8516 0.2795 0.1631 H 0 0 0 0 0 0 0.1747 1.6875 0.2531 H 0 0 0 0 0 0 -2.3455 1.4679 -1.4696 H 0 0 0 0 0 0 -1.3178 2.8824 -1.3783 H 0 0 0 0 0 0 0.6096 1.5418 -2.2775 H 0 0 0 0 0 0 -0.4185 0.1255 -2.3687 H 0 0 0 0 0 0 -1.6996 2.1875 -3.7772 H 0 0 0 0 0 0 -1.0640 0.4477 -7.6278 H 0 0 0 0 0 0 -2.0854 0.0215 -6.2791 H 0 0 0 0 0 0 -3.7204 1.7064 -6.8709 H 0 0 0 0 0 0 -3.2763 0.9639 -8.3893 H 0 0 0 0 0 0 -2.5962 5.6329 -9.7331 H 0 0 0 0 0 0 -0.0915 3.7088 -5.9225 H 0 0 0 0 0 0 0.5906 2.7135 -7.1959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 42 1 0 0 0 22 23 2 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03927155 > 17.0865 > 0.000119564 > 1 > ZINC03927155-4848 $$$$ ZINC03928460 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 11.0108 9.6255 -1.1285 C 0 0 0 0 0 0 10.8057 8.9711 0.2416 C 0 0 0 0 0 0 9.3908 9.1623 0.7473 C 0 0 0 0 0 0 8.4308 8.1272 0.5870 C 0 0 0 0 0 0 7.1408 8.3012 1.0273 C 0 0 0 0 0 0 6.8208 9.4852 1.6119 N 0 0 0 0 0 0 7.7971 10.4930 1.7522 C 0 0 0 0 0 0 9.0582 10.3177 1.3193 N 0 0 0 0 0 0 7.1296 11.5159 2.3674 C 0 0 0 0 0 0 5.7998 11.0799 2.5660 C 0 0 0 0 0 0 5.5883 9.8610 2.1195 N 0 0 0 0 0 0 7.7680 13.0291 2.8136 Cl 0 0 0 0 0 0 6.1802 7.3663 0.9102 N 0 0 0 0 0 0 6.2895 6.0212 0.3759 C 0 0 0 0 0 0 4.9667 5.2874 0.3608 C 0 0 0 0 0 0 3.8427 5.8551 -0.2719 C 0 0 0 0 0 0 2.6260 5.1465 -0.3201 C 0 0 0 0 0 0 2.5064 3.8630 0.2600 C 0 0 0 0 0 0 3.6378 3.3139 0.9034 C 0 0 0 0 0 0 4.8583 4.0135 0.9507 C 0 0 0 0 0 0 1.2222 3.1308 0.2054 C 0 0 0 0 0 0 0.0482 3.8110 0.6083 C 0 0 0 0 0 0 -1.2070 3.1754 0.6052 C 0 0 0 0 0 0 -1.3064 1.8355 0.1969 C 0 0 0 0 0 0 -0.1485 1.1476 -0.2082 C 0 0 0 0 0 0 1.1175 1.7736 -0.2174 C 0 0 0 0 0 0 2.2690 0.9714 -0.6763 C 0 0 0 0 0 0 3.6972 -0.5510 -0.7749 N 0 0 0 0 0 0 3.8419 0.2485 -1.8459 N 0 0 0 0 0 0 2.9254 1.2287 -1.8144 N 0 0 0 0 0 0 10.3364 9.1979 -1.8709 H 0 0 0 0 0 0 10.8164 10.6975 -1.0792 H 0 0 0 0 0 0 12.0325 9.4853 -1.4804 H 0 0 0 0 0 0 11.4991 9.4012 0.9656 H 0 0 0 0 0 0 11.0373 7.9068 0.1880 H 0 0 0 0 0 0 8.7181 7.1971 0.1085 H 0 0 0 0 0 0 4.9923 11.6321 3.0261 H 0 0 0 0 0 0 5.2833 7.6260 1.3077 H 0 0 0 0 0 0 7.0153 5.4576 0.9638 H 0 0 0 0 0 0 6.6685 6.0627 -0.6462 H 0 0 0 0 0 0 3.9177 6.8242 -0.7420 H 0 0 0 0 0 0 1.7791 5.5806 -0.8295 H 0 0 0 0 0 0 3.5785 2.3245 1.3363 H 0 0 0 0 0 0 5.7103 3.5486 1.4234 H 0 0 0 0 0 0 0.1176 4.8366 0.9379 H 0 0 0 0 0 0 -2.0882 3.7137 0.9207 H 0 0 0 0 0 0 -2.2613 1.3319 0.1921 H 0 0 0 0 0 0 -0.2076 0.1169 -0.5267 H 0 0 0 0 0 0 2.6817 -0.1169 -0.0130 N 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M CHG 1 49 -1 M END > ZINC03928460 > 9.09839 > 0.000122731 > 1 > ZINC03928460-4849 $$$$ ZINC03929505 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.6117 -5.6124 -2.4043 C 0 0 0 0 0 0 -7.0172 -4.3413 -2.2696 C 0 0 0 0 0 0 -7.3064 -3.5321 -1.1420 C 0 0 0 0 0 0 -8.1749 -4.0680 -0.1420 C 0 0 0 0 0 0 -8.4846 -6.0713 -1.4032 C 0 0 0 0 0 0 -8.4974 -3.4260 0.9942 N 0 0 0 0 0 0 -6.6612 -2.1718 -0.9995 C 0 0 0 0 0 0 -6.4044 -1.7247 0.1172 O 0 0 0 0 0 0 -6.4632 -1.4535 -2.1193 N 0 0 0 0 0 0 -6.0767 -0.0403 -2.1402 C 0 0 0 0 0 0 -4.5562 0.1983 -2.3161 C 0 0 0 0 0 0 -4.2672 1.7046 -2.4776 C 0 0 0 0 0 0 -2.7623 2.0043 -2.6066 C 0 0 0 0 0 0 -2.2157 0.0016 -1.2892 C 0 0 0 0 0 0 -3.7111 -0.3451 -1.1442 C 0 0 0 0 0 0 -0.5718 1.8588 -1.4215 C 0 0 0 0 0 0 -0.3921 3.3082 -0.9311 C 0 0 2 0 0 0 -0.7623 4.0086 -1.6816 H 0 0 0 0 0 0 1.0634 3.6698 -0.5746 C 0 0 0 0 0 0 1.1113 5.0208 -0.1318 O 0 0 0 0 0 0 0.1447 5.3614 0.7871 C 0 0 0 0 0 0 0.2988 6.5402 1.5419 C 0 0 0 0 0 0 -0.6743 6.9040 2.4941 C 0 0 0 0 0 0 -1.8081 6.0924 2.6917 C 0 0 0 0 0 0 -1.9734 4.9179 1.9312 C 0 0 0 0 0 0 -1.0069 4.5532 0.9732 C 0 0 0 0 0 0 -1.2001 3.4063 0.2352 O 0 0 0 0 0 0 -3.0680 4.1372 2.1039 F 0 0 0 0 0 0 -2.7409 6.4445 3.6069 F 0 0 0 0 0 0 -7.4011 -6.2358 -3.2662 H 0 0 0 0 0 0 -6.3356 -4.0011 -3.0352 H 0 0 0 0 0 0 -8.9844 -7.0346 -1.4322 H 0 0 0 0 0 0 -7.9797 -2.5873 1.2436 H 0 0 0 0 0 0 -9.0000 -3.8618 1.7534 H 0 0 0 0 0 0 -6.7710 -1.8353 -3.0016 H 0 0 0 0 0 0 -6.4390 0.4672 -1.2426 H 0 0 0 0 0 0 -6.6137 0.4241 -2.9694 H 0 0 0 0 0 0 -4.2376 -0.3048 -3.2314 H 0 0 0 0 0 0 -4.6762 2.2548 -1.6277 H 0 0 0 0 0 0 -4.7862 2.0890 -3.3580 H 0 0 0 0 0 0 -2.6254 3.0835 -2.6856 H 0 0 0 0 0 0 -2.3723 1.5726 -3.5308 H 0 0 0 0 0 0 -1.7896 -0.5208 -2.1481 H 0 0 0 0 0 0 -1.6831 -0.3603 -0.4076 H 0 0 0 0 0 0 -4.0909 0.0510 -0.2002 H 0 0 0 0 0 0 -3.8150 -1.4286 -1.0757 H 0 0 0 0 0 0 -0.1098 1.7148 -2.3999 H 0 0 0 0 0 0 -0.0340 1.2077 -0.7297 H 0 0 0 0 0 0 1.4557 3.0145 0.2048 H 0 0 0 0 0 0 1.7118 3.5628 -1.4447 H 0 0 0 0 0 0 1.1698 7.1648 1.3986 H 0 0 0 0 0 0 -0.5520 7.8059 3.0775 H 0 0 0 0 0 0 -8.7247 -5.2924 -0.3249 N 0 3 0 0 0 0 -9.3638 -5.6754 0.3776 H 0 0 0 0 0 0 -2.0097 1.4666 -1.4415 N 0 3 0 0 0 0 -2.3996 1.8991 -0.6096 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 6 1 0 0 0 4 53 2 0 0 0 5 32 1 0 0 0 5 53 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03929505 > 17_R_27_19_16_18 > 121.797 > 7.59715e-05 > 1 > 17_R_27_19_16_18 > 17_R_27_19_16_18 > ZINC03929505-4850 $$$$ ZINC03931115 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7494 1.6134 2.0915 C 0 0 0 0 0 0 0.0060 1.3276 -0.2469 C 0 0 0 0 0 0 -1.2158 1.3027 -1.1839 C 0 0 0 0 0 0 -1.9953 2.5354 -1.0679 N 0 0 0 0 0 0 -2.3746 2.8973 0.2981 C 0 0 0 0 0 0 -1.1471 2.9367 1.2235 C 0 0 0 0 0 0 -2.3104 3.2967 -2.1452 C 0 0 0 0 0 0 -2.6547 2.6934 -3.3761 C 0 0 0 0 0 0 -2.9670 3.4810 -4.5006 C 0 0 0 0 0 0 -2.9318 4.8862 -4.4161 C 0 0 0 0 0 0 -2.6007 5.4940 -3.1882 C 0 0 0 0 0 0 -2.2919 4.7072 -2.0637 C 0 0 0 0 0 0 -3.2305 5.6206 -5.5012 N 0 0 0 0 0 0 -2.7555 6.8266 -6.0033 C 0 0 0 0 0 0 -1.8357 7.5968 -5.4224 N 0 0 0 0 0 0 -1.5544 8.7485 -6.1580 C 0 0 0 0 0 0 -2.2900 8.8473 -7.3209 C 0 0 0 0 0 0 -3.3472 7.4640 -7.5235 S 0 0 0 0 0 0 -2.2844 9.8833 -8.3646 C 0 0 0 0 0 0 -1.3509 10.6840 -8.4500 O 0 0 0 0 0 0 -3.4294 9.9364 -9.3060 C 0 0 0 0 0 0 -4.7146 10.3066 -8.8484 C 0 0 0 0 0 0 -5.7941 10.3753 -9.7505 C 0 0 0 0 0 0 -5.5975 10.0781 -11.1127 C 0 0 0 0 0 0 -4.3188 9.7084 -11.5718 C 0 0 0 0 0 0 -3.2362 9.6375 -10.6733 C 0 0 0 0 0 0 -2.0208 9.2589 -11.1366 F 0 0 0 0 0 0 -4.9284 10.5930 -7.5414 F 0 0 0 0 0 0 -0.6029 9.6440 -5.6622 N 0 0 0 0 0 0 1.4966 2.3713 1.8488 H 0 0 0 0 0 0 0.4149 1.7856 3.1159 H 0 0 0 0 0 0 1.2381 0.6379 2.0664 H 0 0 0 0 0 0 0.5077 0.3587 -0.2764 H 0 0 0 0 0 0 0.7258 2.0652 -0.6081 H 0 0 0 0 0 0 -0.8663 1.1552 -2.2076 H 0 0 0 0 0 0 -1.8617 0.4531 -0.9552 H 0 0 0 0 0 0 -2.9034 3.8512 0.3325 H 0 0 0 0 0 0 -3.0933 2.1593 0.6589 H 0 0 0 0 0 0 -0.4995 3.7690 0.9402 H 0 0 0 0 0 0 -1.4701 3.1226 2.2493 H 0 0 0 0 0 0 -2.7007 1.6195 -3.4746 H 0 0 0 0 0 0 -3.2259 2.9931 -5.4290 H 0 0 0 0 0 0 -2.5776 6.5708 -3.1007 H 0 0 0 0 0 0 -2.0228 5.2156 -1.1515 H 0 0 0 0 0 0 -3.8096 5.1405 -6.1731 H 0 0 0 0 0 0 -6.7731 10.6608 -9.3928 H 0 0 0 0 0 0 -6.4257 10.1346 -11.8047 H 0 0 0 0 0 0 -4.1622 9.4776 -12.6160 H 0 0 0 0 0 0 -0.0533 9.4187 -4.8473 H 0 0 0 0 0 0 -0.2927 10.4266 -6.2261 H 0 0 0 0 0 0 -0.3900 1.6611 1.1458 N 0 3 0 0 0 0 -1.0431 0.9414 1.4214 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 51 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 51 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03931115 > 34.2499 > 8.65568e-05 > 1 > ZINC03931115-4851 $$$$ ZINC03938330 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6390 6.8520 -4.9385 C 0 0 0 0 0 0 1.1002 5.5460 -4.3314 C 0 0 0 0 0 0 0.8342 4.3188 -4.9625 C 0 0 0 0 0 0 1.2911 3.1390 -4.3519 C 0 0 0 0 0 0 1.9907 3.2355 -3.1369 C 0 0 0 0 0 0 2.2127 4.5096 -2.5777 C 0 0 0 0 0 0 1.7733 5.6403 -3.1686 N 0 0 0 0 0 0 2.9289 4.6920 -1.3212 C 0 0 0 0 0 0 2.6629 5.5457 -0.2686 C 0 0 0 0 0 0 3.6223 5.4507 0.7527 N 0 0 0 0 0 0 4.5567 4.5477 0.4884 C 0 0 0 0 0 0 4.3527 3.7208 -1.0388 S 0 0 0 0 0 0 5.6018 4.2663 1.3403 N 0 0 0 0 0 0 1.5507 6.4814 -0.0850 C 0 0 0 0 0 0 0.2308 6.1363 -0.4257 C 0 0 0 0 0 0 -0.7849 7.0802 -0.2253 C 0 0 0 0 0 0 -0.5636 8.2997 0.3012 N 0 0 0 0 0 0 0.6970 8.6348 0.6460 C 0 0 0 0 0 0 1.7787 7.7541 0.4712 C 0 0 0 0 0 0 0.8650 9.9826 1.2332 C 0 0 0 0 0 0 1.8442 10.2301 2.2221 C 0 0 0 0 0 0 2.0023 11.5108 2.7868 C 0 0 0 0 0 0 1.1761 12.5745 2.3683 C 0 0 0 0 0 0 0.2075 12.3478 1.3690 C 0 0 0 0 0 0 0.0557 11.0632 0.8138 C 0 0 0 0 0 0 1.3194 13.9456 2.9995 C 0 0 0 0 0 0 1.0694 15.1623 5.1288 C 0 0 0 0 0 0 -0.8401 13.8985 4.2273 C 0 0 0 0 0 0 1.4298 7.2752 -5.5574 H 0 0 0 0 0 0 -0.2447 6.7030 -5.5587 H 0 0 0 0 0 0 0.3891 7.5721 -4.1588 H 0 0 0 0 0 0 0.2947 4.2775 -5.8977 H 0 0 0 0 0 0 1.1070 2.1766 -4.8066 H 0 0 0 0 0 0 2.3476 2.3420 -2.6468 H 0 0 0 0 0 0 6.1946 3.4667 1.1729 H 0 0 0 0 0 0 5.5883 4.6317 2.2799 H 0 0 0 0 0 0 0.0019 5.1726 -0.8561 H 0 0 0 0 0 0 -1.8063 6.8492 -0.4897 H 0 0 0 0 0 0 2.7835 8.0415 0.7410 H 0 0 0 0 0 0 2.4769 9.4205 2.5587 H 0 0 0 0 0 0 2.7662 11.6565 3.5378 H 0 0 0 0 0 0 -0.4311 13.1458 1.0164 H 0 0 0 0 0 0 -0.6921 10.8951 0.0502 H 0 0 0 0 0 0 2.3856 14.1507 3.1149 H 0 0 0 0 0 0 0.9277 14.7162 2.3322 H 0 0 0 0 0 0 0.7846 16.1026 4.6531 H 0 0 0 0 0 0 0.6175 15.1365 6.1219 H 0 0 0 0 0 0 2.1522 15.1673 5.2656 H 0 0 0 0 0 0 -1.1508 12.9627 3.7600 H 0 0 0 0 0 0 -1.2947 13.9218 5.2189 H 0 0 0 0 0 0 -1.2589 14.7217 3.6460 H 0 0 0 0 0 0 0.6388 13.9982 4.3185 N 0 3 0 0 0 0 0.9464 13.1690 4.8099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 52 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 52 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03938330 > -73.8153 > 7.42614e-05 > 1 > ZINC03938330-4852 $$$$ ZINC03939399 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.8555 -10.5321 0.1459 C 0 0 0 0 0 0 -0.8547 -8.8203 0.6356 C 0 0 0 0 0 0 -1.5841 -7.5853 0.0784 C 0 0 0 0 0 0 -0.6574 -6.5236 -0.3291 N 0 0 0 0 0 0 0.4784 -6.9535 -1.1516 C 0 0 0 0 0 0 1.1845 -8.1923 -0.5732 C 0 0 0 0 0 0 -0.9960 -5.2092 -0.2083 C 0 0 0 0 0 0 -0.0195 -4.1964 -0.0563 C 0 0 0 0 0 0 -0.4144 -2.8525 0.0655 C 0 0 0 0 0 0 -1.7849 -2.5432 0.0342 C 0 0 0 0 0 0 -2.7231 -3.4923 -0.1064 N 0 0 0 0 0 0 -2.3458 -4.7752 -0.2251 C 0 0 0 0 0 0 -2.1739 -1.2625 0.1511 N 0 0 0 0 0 0 -3.3816 -0.5666 0.1507 C 0 0 0 0 0 0 -4.6044 -1.0795 0.0024 N 0 0 0 0 0 0 -5.6120 -0.1176 0.0500 C 0 0 0 0 0 0 -5.1340 1.1632 0.2322 C 0 0 0 0 0 0 -3.3866 1.1729 0.3688 S 0 0 0 0 0 0 -5.8549 2.4401 0.3478 C 0 0 0 0 0 0 -7.0627 2.4607 0.5926 O 0 0 0 0 0 0 -5.0892 3.6976 0.1635 C 0 0 0 0 0 0 -4.9219 4.5892 1.2468 C 0 0 0 0 0 0 -4.2165 5.7952 1.0673 C 0 0 0 0 0 0 -3.6756 6.1191 -0.1916 C 0 0 0 0 0 0 -3.8384 5.2323 -1.2730 C 0 0 0 0 0 0 -4.5434 4.0255 -1.0987 C 0 0 0 0 0 0 -4.6818 3.1855 -2.1528 F 0 0 0 0 0 0 -5.4133 4.2919 2.4737 F 0 0 0 0 0 0 -6.9390 -0.5308 -0.0897 N 0 0 0 0 0 0 0.1178 -11.3260 0.2747 H 0 0 0 0 0 0 1.5811 -10.8768 -0.5927 H 0 0 0 0 0 0 1.3773 -10.3992 1.0954 H 0 0 0 0 0 0 -0.4164 -8.5791 1.6062 H 0 0 0 0 0 0 -1.5763 -9.6210 0.8071 H 0 0 0 0 0 0 -2.2708 -7.2202 0.8453 H 0 0 0 0 0 0 -2.2006 -7.8629 -0.7790 H 0 0 0 0 0 0 0.1041 -7.1744 -2.1532 H 0 0 0 0 0 0 1.2102 -6.1569 -1.2875 H 0 0 0 0 0 0 1.7090 -7.9212 0.3454 H 0 0 0 0 0 0 1.9421 -8.5398 -1.2779 H 0 0 0 0 0 0 1.0323 -4.4330 -0.0124 H 0 0 0 0 0 0 0.3364 -2.0855 0.1847 H 0 0 0 0 0 0 -3.1583 -5.4754 -0.3502 H 0 0 0 0 0 0 -1.3982 -0.6335 0.2639 H 0 0 0 0 0 0 -4.0936 6.4710 1.9017 H 0 0 0 0 0 0 -3.1382 7.0468 -0.3274 H 0 0 0 0 0 0 -3.4267 5.4765 -2.2420 H 0 0 0 0 0 0 -7.1685 -1.5124 -0.1365 H 0 0 0 0 0 0 -7.7033 0.1181 0.0539 H 0 0 0 0 0 0 0.2089 -9.2732 -0.2925 N 0 3 0 0 0 0 -0.2557 -9.4582 -1.1705 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 50 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03939399 > 30.5075 > 0.000102438 > 1 > ZINC03939399-4853 $$$$ ZINC03940602 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.6702 13.6654 1.6603 C 0 0 0 0 0 0 -3.7312 12.2074 -0.3192 C 0 0 0 0 0 0 -2.7466 11.3856 1.8085 C 0 0 0 0 0 0 -3.0561 9.9239 1.5519 C 0 0 0 0 0 0 -2.2268 9.0462 0.9532 C 0 0 0 0 0 0 -2.6715 7.6794 0.7384 C 0 0 0 0 0 0 -3.8379 7.3209 0.8747 O 0 0 0 0 0 0 -1.6609 6.8732 0.3687 N 0 0 0 0 0 0 -1.6981 5.4828 0.0751 C 0 0 0 0 0 0 -2.8759 4.7960 -0.3044 C 0 0 0 0 0 0 -2.8298 3.4186 -0.5815 C 0 0 0 0 0 0 -1.6282 2.6948 -0.4963 C 0 0 0 0 0 0 -0.4455 3.3867 -0.1415 C 0 0 0 0 0 0 -0.4813 4.7716 0.1423 C 0 0 0 0 0 0 0.7271 2.6063 -0.0783 C 0 0 0 0 0 0 0.7038 1.2916 -0.3256 N 0 0 0 0 0 0 -0.4619 0.7477 -0.6481 C 0 0 0 0 0 0 -1.6216 1.3818 -0.7522 N 0 0 0 0 0 0 1.9235 3.1567 0.2263 N 0 0 0 0 0 0 3.1626 2.6702 0.4491 C 0 0 0 0 0 0 4.2763 3.3529 -0.0857 C 0 0 0 0 0 0 5.5820 2.8777 0.1485 C 0 0 0 0 0 0 5.7833 1.7204 0.9253 C 0 0 0 0 0 0 4.6784 1.0387 1.4682 C 0 0 0 0 0 0 3.3737 1.5136 1.2334 C 0 0 0 0 0 0 4.9503 -0.5188 2.5261 Br 0 0 0 0 0 0 -2.7130 14.1219 1.4015 H 0 0 0 0 0 0 -4.4635 14.2811 1.2327 H 0 0 0 0 0 0 -3.7798 13.7039 2.7455 H 0 0 0 0 0 0 -3.9128 11.1944 -0.6819 H 0 0 0 0 0 0 -4.5082 12.8428 -0.7477 H 0 0 0 0 0 0 -2.7701 12.5398 -0.7154 H 0 0 0 0 0 0 -2.7553 11.5357 2.8899 H 0 0 0 0 0 0 -1.7413 11.6335 1.4617 H 0 0 0 0 0 0 -4.0289 9.5830 1.8874 H 0 0 0 0 0 0 -1.2449 9.3578 0.6263 H 0 0 0 0 0 0 -0.7436 7.2865 0.3649 H 0 0 0 0 0 0 -3.8282 5.2969 -0.3928 H 0 0 0 0 0 0 -3.7287 2.8897 -0.8597 H 0 0 0 0 0 0 0.4223 5.2804 0.4374 H 0 0 0 0 0 0 -0.4654 -0.3134 -0.8499 H 0 0 0 0 0 0 1.9189 4.1480 0.0771 H 0 0 0 0 0 0 4.1437 4.2377 -0.6908 H 0 0 0 0 0 0 6.4310 3.3977 -0.2706 H 0 0 0 0 0 0 6.7826 1.3514 1.1062 H 0 0 0 0 0 0 2.5370 0.9773 1.6566 H 0 0 0 0 0 0 -3.7535 12.2702 1.1646 N 0 3 0 0 0 0 -4.6613 11.9259 1.4516 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03940602 > -77.9719 > 5.52401e-05 > 1 > ZINC03940602-4854 $$$$ ZINC03943428 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.8443 -0.3107 6.1986 C 0 0 0 0 0 0 -3.9145 -0.3988 4.7076 C 0 0 0 0 0 0 -4.8790 -0.9716 3.9290 C 0 0 0 0 0 0 -4.5203 -0.8108 2.6070 N 0 0 0 0 0 0 -5.1166 -1.1867 1.4458 C 0 0 0 0 0 0 -4.5072 -0.8771 0.2506 C 0 0 0 0 0 0 -3.2704 -0.1742 0.1785 C 0 0 0 0 0 0 -2.6885 0.1878 1.3824 C 0 0 0 0 0 0 -3.2925 -0.1130 2.6368 C 0 0 0 0 0 0 -2.9192 0.1392 3.8982 N 0 0 0 0 0 0 -1.5226 0.8602 1.3833 N 0 0 0 0 0 0 -0.6562 1.0356 0.2315 C 0 0 1 0 0 0 -0.0645 0.1213 0.1599 H 0 0 0 0 0 0 -1.4842 1.1831 -1.0688 C 0 0 2 0 0 0 -1.9129 2.1864 -1.0917 H 0 0 0 0 0 0 -2.6327 0.1404 -1.1719 C 0 0 2 0 0 0 -2.2265 -0.8189 -1.4986 H 0 0 0 0 0 0 -3.6435 0.5844 -2.0793 O 0 0 0 0 0 0 -3.3977 0.3322 -3.4581 C 0 0 0 0 0 0 -3.3360 1.6600 -4.2235 C 0 0 0 0 0 0 -2.0703 2.2639 -4.0053 O 0 0 0 0 0 0 -1.9519 3.5303 -4.6321 C 0 0 0 0 0 0 -0.6124 0.9960 -2.1685 O 0 0 0 0 0 0 0.3095 2.1991 0.4339 C 0 0 0 0 0 0 -0.1020 3.3838 1.0866 C 0 0 0 0 0 0 0.8014 4.4501 1.2629 C 0 0 0 0 0 0 2.1213 4.3418 0.7845 C 0 0 0 0 0 0 2.5360 3.1676 0.1274 C 0 0 0 0 0 0 1.6323 2.1012 -0.0473 C 0 0 0 0 0 0 -6.4591 -1.8492 4.5303 Br 0 0 0 0 0 0 -4.7084 0.2188 6.5998 H 0 0 0 0 0 0 -3.8277 -1.3034 6.6483 H 0 0 0 0 0 0 -2.9493 0.2177 6.5279 H 0 0 0 0 0 0 -6.0601 -1.7158 1.5343 H 0 0 0 0 0 0 -4.9908 -1.1692 -0.6778 H 0 0 0 0 0 0 -1.1274 1.0732 2.2926 H 0 0 0 0 0 0 -2.5070 -0.2696 -3.6454 H 0 0 0 0 0 0 -4.2415 -0.2507 -3.8280 H 0 0 0 0 0 0 -3.4614 1.4727 -5.2910 H 0 0 0 0 0 0 -4.1481 2.3172 -3.9080 H 0 0 0 0 0 0 -2.0734 3.4505 -5.7133 H 0 0 0 0 0 0 -2.6925 4.2325 -4.2469 H 0 0 0 0 0 0 -0.9632 3.9454 -4.4349 H 0 0 0 0 0 0 -1.0273 1.4351 -2.9093 H 0 0 0 0 0 0 -1.1142 3.4766 1.4534 H 0 0 0 0 0 0 0.4804 5.3509 1.7653 H 0 0 0 0 0 0 2.8142 5.1595 0.9191 H 0 0 0 0 0 0 3.5462 3.0841 -0.2457 H 0 0 0 0 0 0 1.9507 1.2061 -0.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03943428 > 12_R_11_14_24_13 > 14_R_23_16_12_15 > 16_R_18_14_7_17 > 46.3882 > 0.000118352 > 1 > 12_R_11_14_24_13 > 14_R_23_16_12_15 > 16_R_18_14_7_17 > 12_R_11_14_24_13 > 14_R_23_16_12_15 > 16_R_18_14_7_17 > ZINC03943428-4855 $$$$ ZINC03943428 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.4515 -0.0840 5.9049 C 0 0 0 0 0 0 -4.2175 -0.1397 4.4262 C 0 0 0 0 0 0 -5.0974 -0.6549 3.5011 C 0 0 0 0 0 0 -4.4863 -0.5058 2.2848 N 0 0 0 0 0 0 -4.9883 -0.8741 1.0631 C 0 0 0 0 0 0 -4.2029 -0.6263 -0.0469 C 0 0 0 0 0 0 -2.9136 -0.0140 0.0491 C 0 0 0 0 0 0 -2.4732 0.3288 1.3235 C 0 0 0 0 0 0 -3.3049 0.0611 2.4002 C 0 0 0 0 0 0 -1.2763 0.9247 1.4950 N 0 0 0 0 0 0 -0.2555 0.9683 0.4645 C 0 0 1 0 0 0 0.2264 -0.0119 0.4797 H 0 0 0 0 0 0 -0.8715 1.1847 -0.9412 C 0 0 2 0 0 0 -1.1831 2.2260 -1.0437 H 0 0 0 0 0 0 -2.0964 0.2593 -1.2102 C 0 0 2 0 0 0 -1.7408 -0.7187 -1.5399 H 0 0 0 0 0 0 -2.9776 0.7859 -2.2001 O 0 0 0 0 0 0 -2.4306 0.9380 -3.5057 C 0 0 0 0 0 0 -3.5545 1.3499 -4.4614 C 0 0 0 0 0 0 -3.9977 2.6488 -4.1022 O 0 0 0 0 0 0 -5.0053 3.1417 -4.9697 C 0 0 0 0 0 0 0.1574 0.8758 -1.8629 O 0 0 0 0 0 0 0.8007 2.0106 0.7921 C 0 0 0 0 0 0 0.4299 3.3388 1.1008 C 0 0 0 0 0 0 1.4160 4.2999 1.3962 C 0 0 0 0 0 0 2.7766 3.9386 1.3861 C 0 0 0 0 0 0 3.1515 2.6167 1.0799 C 0 0 0 0 0 0 2.1665 1.6548 0.7834 C 0 0 0 0 0 0 -6.8100 -1.4217 3.8109 Br 0 0 0 0 0 0 -5.3426 0.4995 6.1403 H 0 0 0 0 0 0 -4.6015 -1.0826 6.3174 H 0 0 0 0 0 0 -3.6126 0.3683 6.4339 H 0 0 0 0 0 0 -5.9798 -1.3275 1.0495 H 0 0 0 0 0 0 -4.5769 -0.8778 -1.0390 H 0 0 0 0 0 0 -0.9795 1.2734 2.3947 H 0 0 0 0 0 0 -1.6491 1.6977 -3.5253 H 0 0 0 0 0 0 -1.9891 -0.0025 -3.8386 H 0 0 0 0 0 0 -3.1781 1.3578 -5.4857 H 0 0 0 0 0 0 -4.3769 0.6343 -4.4172 H 0 0 0 0 0 0 -4.6415 3.2201 -5.9952 H 0 0 0 0 0 0 -5.8863 2.4986 -4.9593 H 0 0 0 0 0 0 -5.3125 4.1367 -4.6472 H 0 0 0 0 0 0 0.8696 1.4871 -1.7198 H 0 0 0 0 0 0 -0.6108 3.6298 1.1045 H 0 0 0 0 0 0 1.1321 5.3172 1.6269 H 0 0 0 0 0 0 3.5341 4.6767 1.6108 H 0 0 0 0 0 0 4.1974 2.3425 1.0714 H 0 0 0 0 0 0 2.4696 0.6440 0.5482 H 0 0 0 0 0 0 -3.0989 0.3016 3.7005 N 0 3 0 0 0 0 -2.2677 0.7284 4.0850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 49 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03943428 > 11_R_10_13_23_12 > 13_R_22_15_11_14 > 15_R_17_13_7_16 > 59.1393 > 9.29173e-05 > 1 > 11_R_10_13_23_12 > 13_R_22_15_11_14 > 15_R_17_13_7_16 > 11_R_10_13_23_12 > 13_R_22_15_11_14 > 15_R_17_13_7_16 > ZINC03943428-4856 $$$$ ZINC03945142 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -12.2305 7.7864 -2.8417 C 0 0 0 0 0 0 -11.1545 7.3335 -1.8797 C 0 0 0 0 0 0 -11.3244 7.7236 -0.4267 C 0 0 0 0 0 0 -12.2796 8.3781 -0.0089 O 0 0 0 0 0 0 -10.3339 7.2898 0.3739 N 0 0 0 0 0 0 -10.4294 7.5388 1.3403 H 0 0 0 0 0 0 -9.2401 6.5456 -0.0775 C 0 0 0 0 0 0 -9.1041 6.2149 -1.3334 N 0 0 0 0 0 0 -10.1494 6.6509 -2.2879 N 0 0 0 0 0 0 -8.3556 6.2187 0.9415 N 0 0 0 0 0 0 -7.2529 5.5149 0.7209 N 0 0 0 0 0 0 -6.4927 5.2595 1.7257 C 0 0 0 0 0 0 -5.2481 4.4863 1.5834 C 0 0 0 0 0 0 -4.8285 3.9862 0.3321 C 0 0 0 0 0 0 -3.6351 3.2502 0.2231 C 0 0 0 0 0 0 -2.8372 3.0000 1.3662 C 0 0 0 0 0 0 -3.2492 3.4970 2.6238 C 0 0 0 0 0 0 -4.4540 4.2378 2.7224 C 0 0 0 0 0 0 -2.4300 3.2226 3.7001 O 0 0 0 0 0 0 -2.8110 3.6922 4.9840 C 0 0 0 0 0 0 -1.6576 2.2866 1.3353 O 0 0 0 0 0 0 -1.1892 1.7891 0.0890 C 0 0 0 0 0 0 0.1286 1.0440 0.2206 C 0 0 0 0 0 0 0.9077 1.1478 1.3944 C 0 0 0 0 0 0 2.1327 0.4591 1.4962 C 0 0 0 0 0 0 2.5875 -0.3330 0.4251 C 0 0 0 0 0 0 1.8175 -0.4355 -0.7491 C 0 0 0 0 0 0 0.5921 0.2527 -0.8518 C 0 0 0 0 0 0 4.0872 -1.1754 0.5497 Cl 0 0 0 0 0 0 -12.2994 8.8740 -2.8416 H 0 0 0 0 0 0 -12.0084 7.4522 -3.8551 H 0 0 0 0 0 0 -13.1956 7.3765 -2.5442 H 0 0 0 0 0 0 -8.5371 6.5148 1.8861 H 0 0 0 0 0 0 -6.7569 5.6158 2.7227 H 0 0 0 0 0 0 -5.4204 4.1637 -0.5558 H 0 0 0 0 0 0 -3.3564 2.8882 -0.7541 H 0 0 0 0 0 0 -4.7848 4.6255 3.6728 H 0 0 0 0 0 0 -2.8682 4.7811 5.0096 H 0 0 0 0 0 0 -3.7669 3.2696 5.2960 H 0 0 0 0 0 0 -2.0621 3.3852 5.7141 H 0 0 0 0 0 0 -1.0415 2.6126 -0.6114 H 0 0 0 0 0 0 -1.9272 1.1074 -0.3370 H 0 0 0 0 0 0 0.5682 1.7545 2.2221 H 0 0 0 0 0 0 2.7244 0.5386 2.3963 H 0 0 0 0 0 0 2.1695 -1.0425 -1.5702 H 0 0 0 0 0 0 0.0077 0.1706 -1.7567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03945142 > 36.6329 > 7.01569e-05 > 1 > ZINC03945142-4857 $$$$ ZINC03945142 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -12.1061 7.6913 -2.8787 C 0 0 0 0 0 0 -11.0942 7.3037 -1.8202 C 0 0 0 0 0 0 -11.2342 7.6707 -0.4626 C 0 0 0 0 0 0 -12.3030 8.4026 -0.0329 O 0 0 0 0 0 0 -10.3079 7.3022 0.4404 N 0 0 0 0 0 0 -12.8997 8.6159 -0.7307 H 0 0 0 0 0 0 -9.2917 6.5908 -0.0425 C 0 0 0 0 0 0 -9.1105 6.2157 -1.3201 N 0 0 0 0 0 0 -10.0281 6.5778 -2.2289 N 0 0 0 0 0 0 -8.3578 6.2262 0.9018 N 0 0 0 0 0 0 -7.2566 5.5166 0.6724 N 0 0 0 0 0 0 -6.4958 5.2688 1.6781 C 0 0 0 0 0 0 -5.2518 4.4932 1.5437 C 0 0 0 0 0 0 -4.8316 3.9806 0.2978 C 0 0 0 0 0 0 -3.6386 3.2426 0.1971 C 0 0 0 0 0 0 -2.8419 3.0030 1.3434 C 0 0 0 0 0 0 -3.2546 3.5126 2.5957 C 0 0 0 0 0 0 -4.4590 4.2552 2.6857 C 0 0 0 0 0 0 -2.4369 3.2483 3.6758 O 0 0 0 0 0 0 -2.8202 3.7321 4.9537 C 0 0 0 0 0 0 -1.6627 2.2885 1.3203 O 0 0 0 0 0 0 -1.1932 1.7799 0.0791 C 0 0 0 0 0 0 0.1246 1.0362 0.2185 C 0 0 0 0 0 0 0.9029 1.1511 1.3917 C 0 0 0 0 0 0 2.1280 0.4636 1.5009 C 0 0 0 0 0 0 2.5835 -0.3385 0.4375 C 0 0 0 0 0 0 1.8143 -0.4522 -0.7362 C 0 0 0 0 0 0 0.5888 0.2348 -0.8462 C 0 0 0 0 0 0 4.0832 -1.1795 0.5709 Cl 0 0 0 0 0 0 -12.1852 8.7761 -2.9481 H 0 0 0 0 0 0 -11.8133 7.3112 -3.8585 H 0 0 0 0 0 0 -13.0852 7.2786 -2.6361 H 0 0 0 0 0 0 -8.5924 6.5589 1.8223 H 0 0 0 0 0 0 -6.7595 5.6345 2.6722 H 0 0 0 0 0 0 -5.4240 4.1509 -0.5908 H 0 0 0 0 0 0 -3.3595 2.8710 -0.7763 H 0 0 0 0 0 0 -4.7922 4.6533 3.6311 H 0 0 0 0 0 0 -2.8771 4.8213 4.9674 H 0 0 0 0 0 0 -3.7772 3.3136 5.2682 H 0 0 0 0 0 0 -2.0732 3.4327 5.6888 H 0 0 0 0 0 0 -1.0450 2.5972 -0.6285 H 0 0 0 0 0 0 -1.9309 1.0944 -0.3414 H 0 0 0 0 0 0 0.5626 1.7656 2.2134 H 0 0 0 0 0 0 2.7189 0.5518 2.4006 H 0 0 0 0 0 0 2.1668 -1.0669 -1.5513 H 0 0 0 0 0 0 0.0049 0.1442 -1.7505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03945142 > 5.85999 > 7.65014e-05 > 1 > ZINC03945142-4858 $$$$ ZINC03945142 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.6212 8.2481 -2.9723 C 0 0 0 0 0 0 -10.7963 7.6349 -1.8793 C 0 0 0 0 0 0 -11.3004 7.6674 -0.4495 C 0 0 0 0 0 0 -12.3824 8.1984 -0.2072 O 0 0 0 0 0 0 -10.5052 7.0846 0.5532 N 0 0 0 0 0 0 -8.0540 6.0980 -1.3225 H 0 0 0 0 0 0 -9.3826 6.5510 0.1951 C 0 0 0 0 0 0 -8.9445 6.5362 -1.1303 N 0 0 0 0 0 0 -9.6529 7.0750 -2.1433 N 0 0 0 0 0 0 -8.5527 5.9616 1.1258 N 0 0 0 0 0 0 -7.3850 5.3927 0.8378 N 0 0 0 0 0 0 -6.7306 4.8868 1.8234 C 0 0 0 0 0 0 -5.4261 4.2274 1.6483 C 0 0 0 0 0 0 -4.8159 4.1130 0.3807 C 0 0 0 0 0 0 -3.5684 3.4772 0.2457 C 0 0 0 0 0 0 -2.9069 2.9428 1.3782 C 0 0 0 0 0 0 -3.5102 3.0525 2.6516 C 0 0 0 0 0 0 -4.7675 3.6952 2.7765 C 0 0 0 0 0 0 -2.8188 2.5117 3.7164 O 0 0 0 0 0 0 -3.3818 2.6090 5.0157 C 0 0 0 0 0 0 -1.6842 2.3082 1.3223 O 0 0 0 0 0 0 -1.0493 2.1477 0.0609 C 0 0 0 0 0 0 0.2760 1.4121 0.1687 C 0 0 0 0 0 0 1.1649 1.4127 -0.9273 C 0 0 0 0 0 0 2.3927 0.7258 -0.8464 C 0 0 0 0 0 0 2.7363 0.0316 0.3292 C 0 0 0 0 0 0 1.8512 0.0231 1.4238 C 0 0 0 0 0 0 0.6232 0.7095 1.3439 C 0 0 0 0 0 0 4.2389 -0.8089 0.4268 Cl 0 0 0 0 0 0 -11.7841 9.3078 -2.7758 H 0 0 0 0 0 0 -11.1368 8.1511 -3.9435 H 0 0 0 0 0 0 -12.5972 7.7659 -3.0273 H 0 0 0 0 0 0 -8.8869 5.9822 2.0800 H 0 0 0 0 0 0 -7.1369 4.9358 2.8358 H 0 0 0 0 0 0 -5.2981 4.5118 -0.5000 H 0 0 0 0 0 0 -3.1393 3.4134 -0.7420 H 0 0 0 0 0 0 -5.2437 3.7880 3.7401 H 0 0 0 0 0 0 -3.5117 3.6491 5.3176 H 0 0 0 0 0 0 -4.3394 2.0902 5.0755 H 0 0 0 0 0 0 -2.7088 2.1402 5.7336 H 0 0 0 0 0 0 -0.8631 3.1259 -0.3855 H 0 0 0 0 0 0 -1.6939 1.5821 -0.6136 H 0 0 0 0 0 0 0.9081 1.9415 -1.8336 H 0 0 0 0 0 0 3.0730 0.7292 -1.6854 H 0 0 0 0 0 0 2.1147 -0.5107 2.3250 H 0 0 0 0 0 0 -0.0495 0.6954 2.1900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03945142 > 27.9257 > 9.65377e-05 > 1 > ZINC03945142-4859 $$$$ ZINC03946757 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.4717 2.4715 4.9879 C 0 0 0 0 0 0 -2.8866 2.4254 3.6958 O 0 0 0 0 0 0 -3.5563 3.0159 2.6433 C 0 0 0 0 0 0 -4.8118 3.6613 2.7744 C 0 0 0 0 0 0 -5.4472 4.2455 1.6588 C 0 0 0 0 0 0 -4.8159 4.1813 0.3982 C 0 0 0 0 0 0 -3.5704 3.5435 0.2570 C 0 0 0 0 0 0 -2.9317 2.9567 1.3766 C 0 0 0 0 0 0 -1.7118 2.3168 1.3138 O 0 0 0 0 0 0 -1.0576 2.2093 0.0566 C 0 0 0 0 0 0 0.2624 1.4627 0.1520 C 0 0 0 0 0 0 1.1678 1.5066 -0.9295 C 0 0 0 0 0 0 2.3911 0.8105 -0.8605 C 0 0 0 0 0 0 2.7137 0.0638 0.2887 C 0 0 0 0 0 0 1.8120 0.0120 1.3685 C 0 0 0 0 0 0 0.5886 0.7076 1.3004 C 0 0 0 0 0 0 4.2109 -0.7880 0.3720 Cl 0 0 0 0 0 0 -6.7505 4.9070 1.8342 C 0 0 0 0 0 0 -7.3723 5.4546 0.8515 N 0 0 0 0 0 0 -8.5437 6.0292 1.1014 N 0 0 0 0 0 0 -9.3057 6.6523 0.1176 C 0 0 0 0 0 0 -10.5594 7.2054 0.6695 C 0 0 0 0 0 0 -11.3403 7.8073 -0.1699 N 0 0 0 0 0 0 -10.9546 7.8896 -1.5003 N 0 0 0 0 0 0 -11.5990 8.3689 -2.1136 H 0 0 0 0 0 0 -9.8008 7.3836 -2.0223 C 0 0 0 0 0 0 -9.5646 7.5171 -3.2192 O 0 0 0 0 0 0 -8.9362 6.7251 -1.1292 N 0 0 0 0 0 0 -2.8143 1.9681 5.6967 H 0 0 0 0 0 0 -3.6003 3.4988 5.3312 H 0 0 0 0 0 0 -4.4334 1.9573 5.0088 H 0 0 0 0 0 0 -5.3046 3.7166 3.7321 H 0 0 0 0 0 0 -5.2836 4.6221 -0.4719 H 0 0 0 0 0 0 -3.1273 3.5205 -0.7262 H 0 0 0 0 0 0 -0.8599 3.2054 -0.3428 H 0 0 0 0 0 0 -1.6941 1.6779 -0.6526 H 0 0 0 0 0 0 0.9265 2.0759 -1.8153 H 0 0 0 0 0 0 3.0838 0.8472 -1.6884 H 0 0 0 0 0 0 2.0592 -0.5621 2.2493 H 0 0 0 0 0 0 -0.0974 0.6602 2.1345 H 0 0 0 0 0 0 -7.1818 4.9205 2.8364 H 0 0 0 0 0 0 -8.8944 6.0122 2.0459 H 0 0 0 0 0 0 -10.7986 7.1036 1.7280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 28 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M END > ZINC03946757 > 41.0325 > 0.000102114 > 1 > ZINC03946757-4860 $$$$ ZINC03946757 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.3999 2.5610 5.0180 C 0 0 0 0 0 0 -2.8398 2.4848 3.7162 O 0 0 0 0 0 0 -3.5293 3.0530 2.6643 C 0 0 0 0 0 0 -4.7811 3.7035 2.8056 C 0 0 0 0 0 0 -5.4377 4.2639 1.6901 C 0 0 0 0 0 0 -4.8316 4.1705 0.4191 C 0 0 0 0 0 0 -3.5900 3.5274 0.2675 C 0 0 0 0 0 0 -2.9300 2.9645 1.3871 C 0 0 0 0 0 0 -1.7126 2.3210 1.3146 O 0 0 0 0 0 0 -1.0836 2.1825 0.0478 C 0 0 0 0 0 0 0.2361 1.4342 0.1349 C 0 0 0 0 0 0 1.1230 1.4545 -0.9625 C 0 0 0 0 0 0 2.3454 0.7562 -0.9009 C 0 0 0 0 0 0 2.6857 0.0309 0.2569 C 0 0 0 0 0 0 1.8025 0.0028 1.3528 C 0 0 0 0 0 0 0.5799 0.7005 1.2920 C 0 0 0 0 0 0 4.1818 -0.8235 0.3310 Cl 0 0 0 0 0 0 -6.7364 4.9312 1.8781 C 0 0 0 0 0 0 -7.3813 5.4594 0.8990 N 0 0 0 0 0 0 -8.5465 6.0387 1.1741 N 0 0 0 0 0 0 -9.3427 6.6368 0.2588 C 0 0 0 0 0 0 -10.5661 7.2275 0.6460 C 0 0 0 0 0 0 -11.3602 7.8253 -0.2737 N 0 0 0 0 0 0 -10.9632 7.8454 -1.5563 N 0 0 0 0 0 0 -8.5832 6.8566 -3.1855 H 0 0 0 0 0 0 -9.7946 7.2699 -1.8645 C 0 0 0 0 0 0 -9.4134 7.2998 -3.1536 O 0 0 0 0 0 0 -8.9530 6.6632 -1.0363 N 0 0 0 0 0 0 -2.7297 2.0723 5.7252 H 0 0 0 0 0 0 -3.5204 3.5960 5.3406 H 0 0 0 0 0 0 -4.3618 2.0493 5.0691 H 0 0 0 0 0 0 -5.2554 3.7814 3.7711 H 0 0 0 0 0 0 -5.3171 4.5931 -0.4496 H 0 0 0 0 0 0 -3.1656 3.4813 -0.7231 H 0 0 0 0 0 0 -0.8912 3.1685 -0.3782 H 0 0 0 0 0 0 -1.7352 1.6366 -0.6362 H 0 0 0 0 0 0 0.8682 2.0072 -1.8550 H 0 0 0 0 0 0 3.0240 0.7747 -1.7410 H 0 0 0 0 0 0 2.0633 -0.5548 2.2402 H 0 0 0 0 0 0 -0.0917 0.6713 2.1386 H 0 0 0 0 0 0 -7.1446 4.9661 2.8897 H 0 0 0 0 0 0 -8.8970 6.0547 2.1209 H 0 0 0 0 0 0 -10.9082 7.2249 1.6705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 28 2 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M END > ZINC03946757 > 6.95571 > 5.65373e-05 > 1 > ZINC03946757-4861 $$$$ ZINC03947974 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.0964 7.0337 0.9180 C 0 0 0 0 0 0 -3.3531 6.0028 1.7778 C 0 0 0 0 0 0 -2.2476 5.2746 0.9951 C 0 0 0 0 0 0 -0.9483 5.8509 0.9253 C 0 0 0 0 0 0 0.0828 5.1917 0.2365 C 0 0 0 0 0 0 -0.1535 3.9696 -0.4107 C 0 0 0 0 0 0 0.9108 3.3514 -1.0996 C 0 0 0 0 0 0 0.7074 2.1390 -1.7794 C 0 0 0 0 0 0 -0.5661 1.5471 -1.7773 C 0 0 0 0 0 0 -1.6294 2.1609 -1.0886 C 0 0 0 0 0 0 -1.4436 3.3789 -0.3783 C 0 0 0 0 0 0 -2.4969 4.0268 0.3402 C 0 0 0 0 0 0 -3.8635 3.3977 0.4072 C 0 0 0 0 0 0 -4.8579 3.9218 -0.0937 O 0 0 0 0 0 0 -3.9278 2.2450 1.0824 N 0 0 0 0 0 0 -5.1174 1.4072 1.1990 C 0 0 0 0 0 0 -5.9430 1.6707 2.4954 C 0 0 0 0 0 0 -7.1269 0.6637 2.5870 C 0 0 0 0 0 0 -8.2393 0.8931 1.5398 C 0 0 0 0 0 0 -7.6848 3.2866 1.4294 C 0 0 0 0 0 0 -6.5924 3.0895 2.4968 C 0 0 0 0 0 0 -5.0052 1.4773 3.7078 C 0 0 0 0 0 0 -4.5581 2.5647 4.5039 C 0 0 0 0 0 0 -3.6879 2.3551 5.5916 C 0 0 0 0 0 0 -3.2416 1.0601 5.9023 C 0 0 0 0 0 0 -3.6625 -0.0267 5.1186 C 0 0 0 0 0 0 -4.5319 0.1803 4.0302 C 0 0 0 0 0 0 -2.4065 0.8614 6.9468 F 0 0 0 0 0 0 -0.6212 7.1283 1.5503 C 0 0 0 0 0 0 -0.3656 8.1401 2.0480 N 0 0 0 0 0 0 -4.8755 7.5334 1.4935 H 0 0 0 0 0 0 -3.4183 7.8038 0.5485 H 0 0 0 0 0 0 -4.5675 6.5686 0.0520 H 0 0 0 0 0 0 -4.0629 5.3005 2.2075 H 0 0 0 0 0 0 -2.9364 6.4992 2.6549 H 0 0 0 0 0 0 1.0673 5.6382 0.1959 H 0 0 0 0 0 0 1.8908 3.8075 -1.1170 H 0 0 0 0 0 0 1.5248 1.6713 -2.3100 H 0 0 0 0 0 0 -0.7276 0.6222 -2.3126 H 0 0 0 0 0 0 -2.5882 1.6694 -1.1390 H 0 0 0 0 0 0 -3.0668 1.9152 1.4984 H 0 0 0 0 0 0 -5.7217 1.5081 0.2974 H 0 0 0 0 0 0 -4.7680 0.3737 1.1879 H 0 0 0 0 0 0 -6.7724 -0.3629 2.4876 H 0 0 0 0 0 0 -7.5663 0.7226 3.5849 H 0 0 0 0 0 0 -9.0638 0.2003 1.7174 H 0 0 0 0 0 0 -7.8721 0.6772 0.5352 H 0 0 0 0 0 0 -8.1139 4.2859 1.5185 H 0 0 0 0 0 0 -7.2712 3.2240 0.4224 H 0 0 0 0 0 0 -7.0383 3.2811 3.4746 H 0 0 0 0 0 0 -5.8413 3.8657 2.3656 H 0 0 0 0 0 0 -4.8531 3.5835 4.3087 H 0 0 0 0 0 0 -3.3531 3.1882 6.1931 H 0 0 0 0 0 0 -3.3086 -1.0197 5.3568 H 0 0 0 0 0 0 -4.8150 -0.6819 3.4459 H 0 0 0 0 0 0 -8.7541 2.2795 1.5890 N 0 3 0 0 0 0 -9.2139 2.4312 2.4768 H 0 0 0 0 0 0 -9.4376 2.4099 0.8539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 56 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 29 30 3 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03947974 > 46.7693 > 0.000102064 > 1 > ZINC03947974-4862 $$$$ ZINC03949080 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.5701 -0.5127 -3.1608 C 0 0 0 0 0 0 -0.6177 -0.3038 -1.7554 O 0 0 0 0 0 0 -1.5861 -0.9682 -1.0245 C 0 0 0 0 0 0 -2.4918 -1.8929 -1.6061 C 0 0 0 0 0 0 -3.4336 -2.5758 -0.8147 C 0 0 0 0 0 0 -3.4838 -2.3496 0.5707 C 0 0 0 0 0 0 -2.5949 -1.4350 1.1618 C 0 0 0 0 0 0 -1.6526 -0.7344 0.3772 C 0 0 0 0 0 0 -0.8208 0.1422 0.9912 N 0 0 0 0 0 0 -0.5991 1.4992 0.4988 C 0 0 0 0 0 0 0.8920 1.7501 0.2160 C 0 0 0 0 0 0 1.4887 0.0043 1.8513 C 0 0 0 0 0 0 -0.0028 -0.2501 2.1339 C 0 0 0 0 0 0 3.1662 1.7248 1.2450 C 0 0 0 0 0 0 3.4338 3.2355 1.3305 C 0 0 0 0 0 0 2.7728 3.6957 2.5013 O 0 0 0 0 0 0 2.8729 5.0310 2.8308 C 0 0 0 0 0 0 3.5869 5.9967 2.0525 C 0 0 0 0 0 0 3.6484 7.3561 2.4436 C 0 0 0 0 0 0 2.9809 7.7115 3.6234 C 0 0 0 0 0 0 2.2928 6.7901 4.3800 C 0 0 0 0 0 0 2.2139 5.4368 4.0187 C 0 0 0 0 0 0 1.7638 7.4922 5.4667 N 0 0 0 0 0 0 1.2095 7.0968 6.2118 H 0 0 0 0 0 0 2.1008 8.8034 5.4027 C 0 0 0 0 0 0 1.6879 9.9890 6.4747 S 0 0 0 0 0 0 2.8442 8.9380 4.2774 N 0 0 0 0 0 0 3.2406 9.8147 3.9712 H 0 0 0 0 0 0 -0.3508 -1.5536 -3.4031 H 0 0 0 0 0 0 -1.5041 -0.2179 -3.6413 H 0 0 0 0 0 0 0.2250 0.0972 -3.5894 H 0 0 0 0 0 0 -2.4850 -2.1078 -2.6635 H 0 0 0 0 0 0 -4.1171 -3.2777 -1.2721 H 0 0 0 0 0 0 -4.2076 -2.8738 1.1789 H 0 0 0 0 0 0 -2.6578 -1.2626 2.2260 H 0 0 0 0 0 0 -1.1931 1.6914 -0.3969 H 0 0 0 0 0 0 -0.9650 2.2020 1.2491 H 0 0 0 0 0 0 1.2125 1.1539 -0.6403 H 0 0 0 0 0 0 1.0238 2.7955 -0.0624 H 0 0 0 0 0 0 2.0648 -0.2084 2.7533 H 0 0 0 0 0 0 1.8384 -0.6878 1.0824 H 0 0 0 0 0 0 -0.3303 0.3080 3.0128 H 0 0 0 0 0 0 -0.1513 -1.3066 2.3674 H 0 0 0 0 0 0 3.7291 1.2470 2.0490 H 0 0 0 0 0 0 3.5547 1.3129 0.3118 H 0 0 0 0 0 0 4.5080 3.4193 1.3923 H 0 0 0 0 0 0 3.0558 3.7496 0.4457 H 0 0 0 0 0 0 4.1053 5.7296 1.1443 H 0 0 0 0 0 0 4.1873 8.0889 1.8598 H 0 0 0 0 0 0 1.6702 4.7331 4.6313 H 0 0 0 0 0 0 1.7216 1.4030 1.4017 N 0 3 0 0 0 0 1.3832 1.9872 2.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03949080 > 73.4867 > 7.80782e-05 > 1 > ZINC03949080-4863 $$$$ ZINC03949102 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.7639 6.2029 -0.5988 C 0 0 0 0 0 0 5.6033 5.6842 -1.4545 C 0 0 0 0 0 0 4.5735 5.0820 -0.6209 N 0 0 0 0 0 0 3.4160 4.5410 -1.1418 C 0 0 0 0 0 0 3.1076 4.5027 -2.3314 O 0 0 0 0 0 0 2.6714 4.0661 -0.1214 O 0 0 0 0 0 0 1.4605 3.4574 -0.3672 C 0 0 0 0 0 0 1.2925 2.0557 -0.2112 C 0 0 0 0 0 0 2.3762 1.2280 0.1504 C 0 0 0 0 0 0 2.1613 -0.1549 0.2869 C 0 0 0 0 0 0 0.8738 -0.6660 0.0568 C 0 0 0 0 0 0 -0.1723 0.1070 -0.2858 N 0 0 0 0 0 0 0.0216 1.4409 -0.4212 C 0 0 0 0 0 0 -1.0923 2.2355 -0.7739 C 0 0 0 0 0 0 -0.9182 3.6285 -0.9110 C 0 0 0 0 0 0 0.3190 4.2102 -0.7071 C 0 0 0 0 0 0 0.1885 5.6940 -0.9218 C 0 0 0 0 0 0 -1.2340 5.8619 -1.2580 N 0 0 0 0 0 0 -1.9096 4.6853 -1.2614 C 0 0 0 0 0 0 -3.1012 4.4972 -1.4942 O 0 0 0 0 0 0 -1.6965 7.2264 -1.5430 C 0 0 0 0 0 0 -3.1521 7.4012 -1.9482 C 0 0 0 0 0 0 -3.5290 7.2848 -3.3034 C 0 0 0 0 0 0 -4.8784 7.4399 -3.6776 C 0 0 0 0 0 0 -5.8547 7.7102 -2.7007 C 0 0 0 0 0 0 -5.4829 7.8242 -1.3481 C 0 0 0 0 0 0 -4.1344 7.6695 -0.9707 C 0 0 0 0 0 0 -7.1502 7.8641 -3.0621 F 0 0 0 0 0 0 -2.2860 1.5951 -0.9565 O 0 0 0 0 0 0 6.4301 6.9643 0.1070 H 0 0 0 0 0 0 7.2333 5.3974 -0.0329 H 0 0 0 0 0 0 7.5333 6.6532 -1.2270 H 0 0 0 0 0 0 5.9662 4.9460 -2.1723 H 0 0 0 0 0 0 5.1695 6.5013 -2.0342 H 0 0 0 0 0 0 4.6797 5.0415 0.3805 H 0 0 0 0 0 0 3.3605 1.6394 0.3183 H 0 0 0 0 0 0 2.9694 -0.8196 0.5596 H 0 0 0 0 0 0 0.6781 -1.7245 0.1521 H 0 0 0 0 0 0 0.4515 6.2418 -0.0163 H 0 0 0 0 0 0 0.8242 6.0241 -1.7445 H 0 0 0 0 0 0 -1.5081 7.8409 -0.6620 H 0 0 0 0 0 0 -1.0714 7.6406 -2.3349 H 0 0 0 0 0 0 -2.7895 7.0650 -4.0594 H 0 0 0 0 0 0 -5.1706 7.3457 -4.7126 H 0 0 0 0 0 0 -6.2377 8.0239 -0.6025 H 0 0 0 0 0 0 -3.8624 7.7465 0.0716 H 0 0 0 0 0 0 -2.1139 0.6694 -0.8055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03949102 > -0.69553 > 9.50476e-05 > 1 > ZINC03949102-4864 $$$$ ZINC03957479 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.0663 -1.4847 0.3387 C 0 0 0 0 0 0 2.9008 -0.6444 0.8625 C 0 0 0 0 0 0 1.9462 -1.2598 1.4929 N 0 0 0 0 0 0 1.9717 -2.5670 1.7360 N 0 0 0 0 0 0 1.0067 -3.2389 2.3980 C 0 0 0 0 0 0 1.1363 -4.6358 2.5479 C 0 0 0 0 0 0 0.1510 -5.3752 3.2316 C 0 0 0 0 0 0 -0.9725 -4.7212 3.7722 C 0 0 0 0 0 0 -1.1094 -3.3278 3.6294 C 0 0 0 0 0 0 -0.1246 -2.5888 2.9458 C 0 0 0 0 0 0 -2.4851 -2.5269 4.2939 Cl 0 0 0 0 0 0 2.7463 0.8327 0.7322 C 0 0 0 0 0 0 1.5461 1.4704 0.7470 C 0 0 0 0 0 0 1.4496 2.8950 0.4318 C 0 0 0 0 0 0 0.2241 3.6054 0.4412 C 0 0 0 0 0 0 0.1426 4.9622 0.0829 C 0 0 0 0 0 0 1.2986 5.6522 -0.3103 C 0 0 0 0 0 0 2.5413 4.9944 -0.3271 C 0 0 0 0 0 0 2.6027 3.6241 0.0625 C 0 0 0 0 0 0 3.8656 2.9041 0.1082 N 0 0 0 0 0 0 3.9924 1.5629 0.3849 C 0 0 0 0 0 0 5.1193 1.0548 0.3945 O 0 0 0 0 0 0 5.1336 3.6309 -0.1339 C 0 0 0 0 0 0 5.0186 5.1393 0.0413 C 0 0 0 0 0 0 3.8392 5.6411 -0.7644 C 0 0 0 0 0 0 0.3607 0.8714 0.9649 O 0 0 0 0 0 0 4.8696 -1.5353 1.0740 H 0 0 0 0 0 0 3.7868 -2.5002 0.0633 H 0 0 0 0 0 0 4.4700 -1.0700 -0.5841 H 0 0 0 0 0 0 2.7704 -3.1139 1.4439 H 0 0 0 0 0 0 1.9908 -5.1554 2.1393 H 0 0 0 0 0 0 0.2568 -6.4445 3.3415 H 0 0 0 0 0 0 -1.7301 -5.2849 4.2973 H 0 0 0 0 0 0 -0.2490 -1.5204 2.8536 H 0 0 0 0 0 0 -0.6870 3.0972 0.7212 H 0 0 0 0 0 0 -0.8121 5.4674 0.0978 H 0 0 0 0 0 0 1.2293 6.6902 -0.6016 H 0 0 0 0 0 0 5.9271 3.3006 0.5398 H 0 0 0 0 0 0 5.4687 3.3992 -1.1460 H 0 0 0 0 0 0 4.8785 5.3844 1.0953 H 0 0 0 0 0 0 5.9385 5.6296 -0.2788 H 0 0 0 0 0 0 3.7539 6.7229 -0.6559 H 0 0 0 0 0 0 3.9883 5.4435 -1.8268 H 0 0 0 0 0 0 0.5442 -0.0380 1.1730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03957479 > 60.679 > 7.48898e-05 > 1 > ZINC03957479-4865 $$$$ ZINC03959716 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2190 3.4331 5.5132 C 0 0 0 0 0 0 1.1084 3.8626 5.7127 C 0 0 0 0 0 0 1.3711 4.9988 6.5008 C 0 0 0 0 0 0 0.3072 5.7052 7.0925 C 0 0 0 0 0 0 -1.0208 5.2779 6.8922 C 0 0 0 0 0 0 -1.2922 4.1452 6.0946 C 0 0 0 0 0 0 -2.6773 3.7179 5.8953 C 0 0 0 0 0 0 -3.5178 3.5695 6.9200 N 0 0 0 0 0 0 -4.6242 3.1194 6.2586 C 0 0 0 0 0 0 -4.5526 2.9944 4.9426 N 0 0 0 0 0 0 -3.2880 3.4172 4.7264 N 0 0 0 0 0 0 -2.6907 3.5005 3.4458 C 0 0 0 0 0 0 -2.8120 2.4085 2.5578 C 0 0 0 0 0 0 -2.2353 2.4698 1.2728 C 0 0 0 0 0 0 -1.5433 3.6305 0.8763 C 0 0 0 0 0 0 -1.4350 4.7330 1.7451 C 0 0 0 0 0 0 -2.0131 4.6703 3.0292 C 0 0 0 0 0 0 -0.8157 3.7320 -0.7566 S 0 0 0 0 0 0 -1.3060 2.6061 -1.5615 O 0 0 0 0 0 0 0.6185 4.0189 -0.6322 O 0 0 0 0 0 0 -1.5394 5.1258 -1.4043 N 0 0 0 0 0 0 -5.7996 2.7953 6.8951 O 0 0 0 0 0 0 -5.8468 2.9023 8.3139 C 0 0 0 0 0 0 -5.1638 1.7303 9.0269 C 0 0 0 0 0 0 -5.8332 1.6553 10.4048 C 0 0 0 0 0 0 -7.1851 2.3742 10.2670 C 0 0 0 0 0 0 -7.2924 2.8016 8.7992 C 0 0 0 0 0 0 2.6456 5.4103 6.6915 F 0 0 0 0 0 0 -0.4099 2.5540 4.9149 H 0 0 0 0 0 0 1.9297 3.3213 5.2662 H 0 0 0 0 0 0 0.5144 6.5721 7.7024 H 0 0 0 0 0 0 -1.8364 5.8164 7.3541 H 0 0 0 0 0 0 -3.3510 1.5233 2.8657 H 0 0 0 0 0 0 -2.3219 1.6355 0.5914 H 0 0 0 0 0 0 -0.9089 5.6175 1.4152 H 0 0 0 0 0 0 -1.9356 5.5226 3.6890 H 0 0 0 0 0 0 -2.4962 4.9014 -1.6683 H 0 0 0 0 0 0 -1.0022 5.4079 -2.2213 H 0 0 0 0 0 0 -5.4331 3.8525 8.6581 H 0 0 0 0 0 0 -5.3577 0.8076 8.4781 H 0 0 0 0 0 0 -4.0820 1.8516 9.0930 H 0 0 0 0 0 0 -5.2190 2.1609 11.1512 H 0 0 0 0 0 0 -5.9527 0.6208 10.7292 H 0 0 0 0 0 0 -7.2019 3.2526 10.9137 H 0 0 0 0 0 0 -8.0211 1.7382 10.5609 H 0 0 0 0 0 0 -7.8435 3.7334 8.6688 H 0 0 0 0 0 0 -7.8147 2.0288 8.2331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03959716 > 15.9058 > 7.4295e-05 > 1 > ZINC03959716-4866 $$$$ ZINC03959979 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.0560 4.1540 -1.6063 C 0 0 0 0 0 0 -1.2501 3.3221 -0.8081 C 0 0 0 0 0 0 0.1363 3.2327 -1.0539 C 0 0 0 0 0 0 0.7065 3.9928 -2.0972 C 0 0 0 0 0 0 -0.0911 4.8373 -2.9016 C 0 0 0 0 0 0 -1.4801 4.9041 -2.6491 C 0 0 0 0 0 0 0.4678 5.5660 -3.8956 N 0 0 0 0 0 0 1.7406 6.2765 -3.7494 C 0 0 0 0 0 0 2.6038 6.1477 -5.0182 C 0 0 0 0 0 0 1.8707 6.6053 -6.1501 O 0 0 0 0 0 0 0.6921 5.8326 -6.3525 C 0 0 0 0 0 0 -0.2345 5.9374 -5.1249 C 0 0 0 0 0 0 1.0153 2.3242 -0.1982 C 0 0 2 0 0 0 2.0506 2.4817 -0.5069 H 0 0 0 0 0 0 0.6795 0.8304 -0.3947 C 0 0 0 0 0 0 -0.3143 0.3942 0.5275 O 0 0 0 0 0 0 0.9315 2.6287 1.2223 N 0 0 0 0 0 0 1.2174 3.7990 1.8000 C 0 0 0 0 0 0 1.7896 4.7091 1.2036 O 0 0 0 0 0 0 0.7899 3.8317 3.1875 C 0 0 0 0 0 0 1.0109 4.9276 3.9424 C 0 0 0 0 0 0 0.6333 5.1134 5.3573 C 0 0 0 0 0 0 -0.0728 4.1251 6.0848 C 0 0 0 0 0 0 -0.4132 4.3359 7.4356 C 0 0 0 0 0 0 -0.0516 5.5345 8.0753 C 0 0 0 0 0 0 0.6507 6.5228 7.3644 C 0 0 0 0 0 0 0.9918 6.3147 6.0147 C 0 0 0 0 0 0 1.6709 7.2819 5.3522 F 0 0 0 0 0 0 -0.3795 5.7344 9.3731 F 0 0 0 0 0 0 -3.1164 4.2241 -1.4145 H 0 0 0 0 0 0 -1.6944 2.7498 -0.0060 H 0 0 0 0 0 0 1.7671 3.9181 -2.2811 H 0 0 0 0 0 0 -2.1151 5.5505 -3.2354 H 0 0 0 0 0 0 1.5243 7.3298 -3.5662 H 0 0 0 0 0 0 2.3033 5.9342 -2.8813 H 0 0 0 0 0 0 2.9219 5.1145 -5.1668 H 0 0 0 0 0 0 3.5088 6.7470 -4.9172 H 0 0 0 0 0 0 0.9575 4.7919 -6.5459 H 0 0 0 0 0 0 0.1776 6.1976 -7.2416 H 0 0 0 0 0 0 -1.1017 5.2953 -5.2829 H 0 0 0 0 0 0 -0.6065 6.9581 -5.0259 H 0 0 0 0 0 0 1.5737 0.2328 -0.2107 H 0 0 0 0 0 0 0.3771 0.6298 -1.4242 H 0 0 0 0 0 0 -0.5936 -0.4757 0.2787 H 0 0 0 0 0 0 0.4421 1.9145 1.7434 H 0 0 0 0 0 0 0.2939 2.9700 3.6037 H 0 0 0 0 0 0 1.5125 5.7705 3.4830 H 0 0 0 0 0 0 -0.3671 3.1958 5.6240 H 0 0 0 0 0 0 -0.9533 3.5792 7.9856 H 0 0 0 0 0 0 0.9298 7.4434 7.8536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03959979 > 13_R_17_15_3_14 > 2.31549 > 7.33448e-05 > 1 > 13_R_17_15_3_14 > 13_R_17_15_3_14 > ZINC03959979-4867 $$$$ ZINC03963097 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4223 0.3913 2.6480 C 0 0 0 0 0 0 -2.0523 0.1997 0.2678 C 0 0 0 0 0 0 -3.0243 0.6979 -0.8165 C 0 0 0 0 0 0 -3.0049 2.1572 -0.9363 N 0 0 0 0 0 0 -3.1395 2.8948 0.3217 C 0 0 0 0 0 0 -2.1566 2.3857 1.3894 C 0 0 0 0 0 0 -3.0382 2.7761 -2.1433 C 0 0 0 0 0 0 -3.7523 2.2111 -3.2241 C 0 0 0 0 0 0 -3.7791 2.8478 -4.4786 C 0 0 0 0 0 0 -3.0846 4.0587 -4.6825 C 0 0 0 0 0 0 -2.3813 4.6324 -3.6046 C 0 0 0 0 0 0 -2.3554 3.9964 -2.3488 C 0 0 0 0 0 0 -3.0973 4.6985 -5.8672 N 0 0 0 0 0 0 -3.0342 4.3053 -7.1824 C 0 0 0 0 0 0 -3.0668 3.0134 -7.4660 N 0 0 0 0 0 0 -2.9906 2.6848 -8.7692 C 0 0 0 0 0 0 -2.8925 3.6472 -9.7886 C 0 0 0 0 0 0 -2.8499 4.9817 -9.3464 C 0 0 0 0 0 0 -2.9262 5.3014 -8.0453 N 0 0 0 0 0 0 -2.7541 6.0392 -10.1583 N 0 0 0 0 0 0 -2.8113 3.2189 -11.2113 C 0 0 0 0 0 0 -2.0100 3.7335 -11.9913 O 0 0 0 0 0 0 -3.7283 2.1325 -11.6504 C 0 0 0 0 0 0 -5.0299 1.9965 -11.1106 C 0 0 0 0 0 0 -5.8776 0.9612 -11.5527 C 0 0 0 0 0 0 -5.4327 0.0607 -12.5398 C 0 0 0 0 0 0 -4.1450 0.1989 -13.0900 C 0 0 0 0 0 0 -3.2985 1.2330 -12.6508 C 0 0 0 0 0 0 -3.7196 -0.6652 -14.0398 F 0 0 0 0 0 0 -0.3624 0.5489 2.4396 H 0 0 0 0 0 0 -1.6574 0.8847 3.5925 H 0 0 0 0 0 0 -1.5826 -0.6789 2.7893 H 0 0 0 0 0 0 -2.1813 -0.8752 0.4056 H 0 0 0 0 0 0 -1.0240 0.3523 -0.0667 H 0 0 0 0 0 0 -2.7523 0.2319 -1.7660 H 0 0 0 0 0 0 -4.0440 0.3761 -0.5968 H 0 0 0 0 0 0 -3.0054 3.9679 0.1804 H 0 0 0 0 0 0 -4.1664 2.7780 0.6731 H 0 0 0 0 0 0 -1.1358 2.6492 1.1049 H 0 0 0 0 0 0 -2.3590 2.8865 2.3378 H 0 0 0 0 0 0 -4.3055 1.2915 -3.1105 H 0 0 0 0 0 0 -4.3403 2.3980 -5.2850 H 0 0 0 0 0 0 -1.8423 5.5597 -3.7354 H 0 0 0 0 0 0 -1.7820 4.4558 -1.5590 H 0 0 0 0 0 0 -2.9644 5.6947 -5.8100 H 0 0 0 0 0 0 -3.0102 1.6274 -8.9906 H 0 0 0 0 0 0 -2.4009 5.9032 -11.0970 H 0 0 0 0 0 0 -2.5568 6.9335 -9.7374 H 0 0 0 0 0 0 -5.3933 2.6924 -10.3668 H 0 0 0 0 0 0 -6.8724 0.8610 -11.1423 H 0 0 0 0 0 0 -6.0782 -0.7335 -12.8853 H 0 0 0 0 0 0 -2.3145 1.3306 -13.0880 H 0 0 0 0 0 0 -2.2688 0.9145 1.5504 N 0 3 0 0 0 0 -3.2321 0.7402 1.7999 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 53 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 53 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03963097 > -72.3864 > 9.93105e-05 > 1 > ZINC03963097-4868 $$$$ ZINC03967716 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.9501 1.4872 -3.1126 C 0 0 0 0 0 0 2.7555 2.1568 -2.4647 C 0 0 0 0 0 0 2.3892 3.4217 -2.7671 C 0 0 0 0 0 0 1.2323 4.0211 -2.1130 C 0 0 0 0 0 0 0.8316 5.1618 -2.3285 O 0 0 0 0 0 0 0.6123 3.2180 -1.2285 N 0 0 0 0 0 0 -0.1983 3.5860 -0.7591 H 0 0 0 0 0 0 0.9954 1.9165 -0.9187 C 0 0 0 0 0 0 2.0366 1.4141 -1.5224 N 0 0 0 0 0 0 0.1743 1.3200 0.0440 N 0 0 0 0 0 0 0.2730 0.0807 0.4223 C 0 0 0 0 0 0 1.2020 -0.8709 0.0037 N 0 0 0 0 0 0 1.4147 -2.1624 0.3192 C 0 0 0 0 0 0 0.4225 -3.1349 0.0753 C 0 0 0 0 0 0 0.6487 -4.4824 0.4149 C 0 0 0 0 0 0 1.8773 -4.8766 1.0000 C 0 0 0 0 0 0 2.8648 -3.8985 1.2305 C 0 0 0 0 0 0 2.6416 -2.5506 0.8909 C 0 0 0 0 0 0 2.1833 -6.1681 1.3664 O 0 0 0 0 0 0 1.2185 -7.1815 1.1229 C 0 0 0 0 0 0 -0.5683 -0.4339 1.4106 N 0 0 0 0 0 0 -1.8690 -0.1614 1.6331 C 0 0 0 0 0 0 -2.5550 0.6571 1.0199 O 0 0 0 0 0 0 -2.4684 -0.9365 2.7714 C 0 0 0 0 0 0 -2.0811 -2.2728 3.0375 C 0 0 0 0 0 0 -2.6686 -2.9842 4.1025 C 0 0 0 0 0 0 -3.6525 -2.3707 4.9014 C 0 0 0 0 0 0 -4.0548 -1.0490 4.6322 C 0 0 0 0 0 0 -3.4682 -0.3378 3.5690 C 0 0 0 0 0 0 -5.2665 -0.3030 5.6061 Cl 0 0 0 0 0 0 3.8360 0.4026 -3.1202 H 0 0 0 0 0 0 4.0688 1.8184 -4.1450 H 0 0 0 0 0 0 4.8621 1.7322 -2.5676 H 0 0 0 0 0 0 2.9429 4.0014 -3.4916 H 0 0 0 0 0 0 1.9361 -0.5144 -0.6012 H 0 0 0 0 0 0 -0.5186 -2.8524 -0.3763 H 0 0 0 0 0 0 -0.1362 -5.1950 0.2128 H 0 0 0 0 0 0 3.8057 -4.1897 1.6745 H 0 0 0 0 0 0 3.4161 -1.8221 1.0849 H 0 0 0 0 0 0 0.2961 -6.9949 1.6745 H 0 0 0 0 0 0 0.9930 -7.2705 0.0594 H 0 0 0 0 0 0 1.6129 -8.1412 1.4569 H 0 0 0 0 0 0 -0.2005 -1.1744 1.9831 H 0 0 0 0 0 0 -1.3425 -2.7699 2.4250 H 0 0 0 0 0 0 -2.3701 -4.0028 4.3046 H 0 0 0 0 0 0 -4.1062 -2.9135 5.7177 H 0 0 0 0 0 0 -3.7868 0.6750 3.3640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03967716 > -16.4423 > 6.52358e-05 > 1 > ZINC03967716-4869 $$$$ ZINC03967716 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.8025 1.1983 -3.0602 C 0 0 0 0 0 0 2.7273 1.9960 -2.3561 C 0 0 0 0 0 0 2.5153 3.3501 -2.6389 C 0 0 0 0 0 0 1.4944 3.9712 -1.9139 C 0 0 0 0 0 0 1.2200 5.2870 -2.1183 O 0 0 0 0 0 0 0.7719 3.3023 -1.0111 N 0 0 0 0 0 0 1.7326 5.6602 -2.8120 H 0 0 0 0 0 0 1.0280 2.0181 -0.8076 C 0 0 0 0 0 0 1.9952 1.3358 -1.4421 N 0 0 0 0 0 0 0.2159 1.4061 0.1698 N 0 0 0 0 0 0 0.2531 0.1476 0.4863 C 0 0 0 0 0 0 1.0958 -0.8236 -0.0398 N 0 0 0 0 0 0 1.3537 -2.1158 0.2326 C 0 0 0 0 0 0 0.3329 -3.0872 0.1617 C 0 0 0 0 0 0 0.6123 -4.4354 0.4556 C 0 0 0 0 0 0 1.9228 -4.8324 0.8192 C 0 0 0 0 0 0 2.9370 -3.8562 0.8761 C 0 0 0 0 0 0 2.6605 -2.5076 0.5819 C 0 0 0 0 0 0 2.2852 -6.1251 1.1253 O 0 0 0 0 0 0 1.2906 -7.1362 1.0508 C 0 0 0 0 0 0 -0.5522 -0.3489 1.5069 N 0 0 0 0 0 0 -1.8951 -0.3507 1.5264 C 0 0 0 0 0 0 -2.6252 0.1381 0.6654 O 0 0 0 0 0 0 -2.4924 -1.0115 2.7343 C 0 0 0 0 0 0 -1.9020 -2.1638 3.3082 C 0 0 0 0 0 0 -2.4908 -2.7782 4.4313 C 0 0 0 0 0 0 -3.6760 -2.2528 4.9810 C 0 0 0 0 0 0 -4.2778 -1.1185 4.4044 C 0 0 0 0 0 0 -3.6903 -0.5040 3.2828 C 0 0 0 0 0 0 -5.7352 -0.4843 5.0731 Cl 0 0 0 0 0 0 3.4279 0.2126 -3.3372 H 0 0 0 0 0 0 4.1337 1.7014 -3.9686 H 0 0 0 0 0 0 4.6632 1.0689 -2.4042 H 0 0 0 0 0 0 3.1112 3.8733 -3.3701 H 0 0 0 0 0 0 1.7499 -0.3879 -0.6980 H 0 0 0 0 0 0 -0.6712 -2.8055 -0.1241 H 0 0 0 0 0 0 -0.1970 -5.1463 0.3900 H 0 0 0 0 0 0 3.9401 -4.1495 1.1496 H 0 0 0 0 0 0 3.4580 -1.7802 0.6376 H 0 0 0 0 0 0 0.4776 -6.9487 1.7535 H 0 0 0 0 0 0 0.8846 -7.2229 0.0420 H 0 0 0 0 0 0 1.7346 -8.0972 1.3103 H 0 0 0 0 0 0 -0.1061 -0.8539 2.2518 H 0 0 0 0 0 0 -1.0046 -2.5959 2.8883 H 0 0 0 0 0 0 -2.0385 -3.6566 4.8690 H 0 0 0 0 0 0 -4.1311 -2.7222 5.8409 H 0 0 0 0 0 0 -4.1611 0.3633 2.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03967716 > -103.977 > 5.77653e-05 > 1 > ZINC03967716-4870 $$$$ ZINC03967922 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.0911 7.6917 2.7974 C 0 0 0 0 0 0 -3.5390 7.1020 4.0108 O 0 0 0 0 0 0 -4.5754 6.1951 3.9454 C 0 0 0 0 0 0 -5.4437 6.0948 2.8363 C 0 0 0 0 0 0 -6.4667 5.1227 2.7818 C 0 0 0 0 0 0 -6.6684 4.2702 3.8951 C 0 0 0 0 0 0 -5.8163 4.3926 5.0220 C 0 0 0 0 0 0 -4.7662 5.3425 5.0519 C 0 0 0 0 0 0 -3.8971 5.4941 6.1132 O 0 0 0 0 0 0 -4.0264 4.6299 7.2313 C 0 0 0 0 0 0 -7.6967 3.3487 3.8267 O 0 0 0 0 0 0 -7.8291 2.3895 4.8653 C 0 0 0 0 0 0 -7.3347 4.9940 1.5763 C 0 0 0 0 0 0 -7.0285 5.1112 0.3418 N 0 0 0 0 0 0 -5.7077 5.2972 -0.0869 N 0 0 0 0 0 0 -4.5987 4.5139 0.0298 C 0 0 0 0 0 0 -3.5117 5.1263 -0.4658 N 0 0 0 0 0 0 -3.9312 6.3349 -0.9761 N 0 0 0 0 0 0 -5.2394 6.3761 -0.7400 C 0 0 0 0 0 0 -6.2829 7.7841 -1.1925 S 0 0 0 0 0 0 -4.4836 3.1672 0.6320 C 0 0 0 0 0 0 -3.2730 2.4780 0.9479 C 0 0 0 0 0 0 -3.6696 1.2959 1.5062 C 0 0 0 0 0 0 -5.0439 1.3151 1.5095 N 0 0 0 0 0 0 -5.6384 0.5821 1.8708 H 0 0 0 0 0 0 -5.5477 2.4466 0.9831 N 0 0 0 0 0 0 -2.9001 0.1762 2.0439 C 0 0 0 0 0 0 -1.5592 0.3693 2.4430 C 0 0 0 0 0 0 -0.8025 -0.6958 2.9696 C 0 0 0 0 0 0 -1.3805 -1.9719 3.1012 C 0 0 0 0 0 0 -2.7145 -2.1797 2.7041 C 0 0 0 0 0 0 -3.4688 -1.1117 2.1790 C 0 0 0 0 0 0 -2.1611 8.2293 2.9813 H 0 0 0 0 0 0 -2.8905 6.9398 2.0322 H 0 0 0 0 0 0 -3.8151 8.4114 2.4139 H 0 0 0 0 0 0 -5.3319 6.7719 2.0062 H 0 0 0 0 0 0 -5.9647 3.7499 5.8721 H 0 0 0 0 0 0 -4.9925 4.7546 7.7218 H 0 0 0 0 0 0 -3.8945 3.5854 6.9458 H 0 0 0 0 0 0 -3.2538 4.8712 7.9612 H 0 0 0 0 0 0 -6.9203 1.7970 4.9803 H 0 0 0 0 0 0 -8.0786 2.8628 5.8157 H 0 0 0 0 0 0 -8.6393 1.7037 4.6180 H 0 0 0 0 0 0 -8.3760 4.7536 1.8061 H 0 0 0 0 0 0 -5.3252 8.4055 -1.8848 H 0 0 0 0 0 0 -2.2646 2.8247 0.7796 H 0 0 0 0 0 0 -1.1046 1.3451 2.3507 H 0 0 0 0 0 0 0.2220 -0.5320 3.2717 H 0 0 0 0 0 0 -0.8000 -2.7905 3.5028 H 0 0 0 0 0 0 -3.1579 -3.1606 2.7979 H 0 0 0 0 0 0 -4.4855 -1.2974 1.8676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03967922 > 61.5782 > 9.14415e-05 > 1 > ZINC03967922-4871 $$$$ ZINC03967922 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.9471 7.4967 2.8233 C 0 0 0 0 0 0 -3.1859 6.6195 3.9156 O 0 0 0 0 0 0 -4.2326 5.7283 3.8154 C 0 0 0 0 0 0 -5.2751 5.8644 2.8709 C 0 0 0 0 0 0 -6.2937 4.8937 2.7584 C 0 0 0 0 0 0 -6.3102 3.7971 3.6525 C 0 0 0 0 0 0 -5.2889 3.6837 4.6271 C 0 0 0 0 0 0 -4.2427 4.6347 4.7070 C 0 0 0 0 0 0 -3.2019 4.5541 5.6093 O 0 0 0 0 0 0 -3.2082 3.5040 6.5648 C 0 0 0 0 0 0 -7.3246 2.8698 3.5225 O 0 0 0 0 0 0 -7.1187 1.5716 4.0643 C 0 0 0 0 0 0 -7.3212 4.9879 1.6877 C 0 0 0 0 0 0 -7.1754 5.3014 0.4571 N 0 0 0 0 0 0 -5.9279 5.5734 -0.1264 N 0 0 0 0 0 0 -4.7901 4.8350 -0.1873 C 0 0 0 0 0 0 -3.7960 5.4880 -0.7987 N 0 0 0 0 0 0 -4.3214 6.6939 -1.2125 N 0 0 0 0 0 0 -5.5867 6.6886 -0.7984 C 0 0 0 0 0 0 -6.7300 8.0650 -1.0659 S 0 0 0 0 0 0 -4.5894 3.5255 0.4224 C 0 0 0 0 0 0 -3.6123 3.0733 1.2608 C 0 0 0 0 0 0 -4.0245 1.7538 1.6124 C 0 0 0 0 0 0 -5.1486 1.4081 0.9872 N 0 0 0 0 0 0 -6.3148 2.5340 -0.3111 H 0 0 0 0 0 0 -5.4803 2.4934 0.2597 N 0 0 0 0 0 0 -3.3925 0.8336 2.5680 C 0 0 0 0 0 0 -2.3976 1.3068 3.4533 C 0 0 0 0 0 0 -1.7886 0.4376 4.3798 C 0 0 0 0 0 0 -2.1693 -0.9164 4.4311 C 0 0 0 0 0 0 -3.1589 -1.3995 3.5545 C 0 0 0 0 0 0 -3.7661 -0.5287 2.6283 C 0 0 0 0 0 0 -1.9947 8.0050 2.9727 H 0 0 0 0 0 0 -2.8865 6.9563 1.8768 H 0 0 0 0 0 0 -3.7199 8.2628 2.7524 H 0 0 0 0 0 0 -5.2941 6.7083 2.1996 H 0 0 0 0 0 0 -5.3016 2.8494 5.3076 H 0 0 0 0 0 0 -4.0924 3.5504 7.2018 H 0 0 0 0 0 0 -3.1580 2.5255 6.0863 H 0 0 0 0 0 0 -2.3337 3.5995 7.2081 H 0 0 0 0 0 0 -6.1556 1.1550 3.7662 H 0 0 0 0 0 0 -7.1856 1.5808 5.1526 H 0 0 0 0 0 0 -7.8931 0.9006 3.6931 H 0 0 0 0 0 0 -8.3297 4.7267 2.0198 H 0 0 0 0 0 0 -5.8753 8.7702 -1.8113 H 0 0 0 0 0 0 -2.7576 3.6326 1.6091 H 0 0 0 0 0 0 -2.0996 2.3449 3.4338 H 0 0 0 0 0 0 -1.0283 0.8116 5.0502 H 0 0 0 0 0 0 -1.7010 -1.5845 5.1396 H 0 0 0 0 0 0 -3.4518 -2.4389 3.5884 H 0 0 0 0 0 0 -4.5231 -0.9096 1.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 46 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03967922 > 38.3901 > 0.000124399 > 1 > ZINC03967922-4872 $$$$ ZINC03968010 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4644 6.2639 6.9702 C 0 0 0 0 0 0 -5.7353 6.1667 6.3437 O 0 0 0 0 0 0 -5.8052 5.6090 5.0851 C 0 0 0 0 0 0 -7.0695 5.5888 4.4741 C 0 0 0 0 0 0 -7.2547 5.0463 3.1799 C 0 0 0 0 0 0 -6.1390 4.5147 2.4839 C 0 0 0 0 0 0 -4.8587 4.4990 3.1001 C 0 0 0 0 0 0 -4.7035 5.0560 4.3938 C 0 0 0 0 0 0 -3.8131 3.9084 2.4183 O 0 0 0 0 0 0 -2.4895 4.0669 2.9090 C 0 0 0 0 0 0 -6.3540 3.9793 1.1091 C 0 0 0 0 0 0 -5.8062 4.3411 0.0155 N 0 0 0 0 0 0 -4.8672 5.3777 -0.0198 N 0 0 0 0 0 0 -3.5381 5.3166 -0.2915 C 0 0 0 0 0 0 -2.9595 6.5260 -0.2168 N 0 0 0 0 0 0 -3.9584 7.4263 0.0799 N 0 0 0 0 0 0 -5.0699 6.6991 0.1663 C 0 0 0 0 0 0 -6.6935 7.4399 0.4842 S 0 0 0 0 0 0 -2.7319 4.1203 -0.6209 C 0 0 0 0 0 0 -1.3229 4.0878 -0.8578 C 0 0 0 0 0 0 -1.0303 2.7759 -1.1032 C 0 0 0 0 0 0 -2.2218 2.0957 -1.0181 N 0 0 0 0 0 0 -2.3438 1.1049 -1.1746 H 0 0 0 0 0 0 -3.2597 2.9008 -0.7241 N 0 0 0 0 0 0 0.2336 2.1109 -1.4148 C 0 0 0 0 0 0 1.3332 2.8671 -1.8779 C 0 0 0 0 0 0 2.5591 2.2451 -2.1858 C 0 0 0 0 0 0 2.7005 0.8537 -2.0313 C 0 0 0 0 0 0 1.6147 0.0880 -1.5680 C 0 0 0 0 0 0 0.3897 0.7133 -1.2620 C 0 0 0 0 0 0 -8.4868 5.0161 2.5533 O 0 0 0 0 0 0 -9.5577 5.7563 3.1217 C 0 0 0 0 0 0 -4.0349 5.2784 7.1549 H 0 0 0 0 0 0 -3.7692 6.8568 6.3740 H 0 0 0 0 0 0 -4.5760 6.7595 7.9345 H 0 0 0 0 0 0 -7.8932 6.0046 5.0330 H 0 0 0 0 0 0 -3.7357 5.0479 4.8656 H 0 0 0 0 0 0 -2.2268 5.1206 3.0137 H 0 0 0 0 0 0 -2.3527 3.5580 3.8636 H 0 0 0 0 0 0 -1.7903 3.6232 2.2004 H 0 0 0 0 0 0 -7.1114 3.1933 1.0561 H 0 0 0 0 0 0 -6.2361 8.6940 0.4667 H 0 0 0 0 0 0 -0.6428 4.9256 -0.8383 H 0 0 0 0 0 0 1.2372 3.9354 -2.0058 H 0 0 0 0 0 0 3.3901 2.8371 -2.5416 H 0 0 0 0 0 0 3.6407 0.3753 -2.2667 H 0 0 0 0 0 0 1.7222 -0.9801 -1.4448 H 0 0 0 0 0 0 -0.4253 0.1068 -0.8975 H 0 0 0 0 0 0 -9.8701 5.3349 4.0779 H 0 0 0 0 0 0 -9.2919 6.8059 3.2559 H 0 0 0 0 0 0 -10.4155 5.7183 2.4504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03968010 > 73.216 > 0.000108889 > 1 > ZINC03968010-4873 $$$$ ZINC03968010 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2204 6.2811 6.8556 C 0 0 0 0 0 0 -5.5143 6.1831 6.2778 O 0 0 0 0 0 0 -5.6349 5.6068 5.0315 C 0 0 0 0 0 0 -6.9231 5.5825 4.4714 C 0 0 0 0 0 0 -7.1608 5.0232 3.1931 C 0 0 0 0 0 0 -6.0736 4.4812 2.4631 C 0 0 0 0 0 0 -4.7710 4.4648 3.0282 C 0 0 0 0 0 0 -4.5619 5.0404 4.3060 C 0 0 0 0 0 0 -3.7604 3.8612 2.3044 O 0 0 0 0 0 0 -2.4407 3.8489 2.8317 C 0 0 0 0 0 0 -6.3277 3.9199 1.1079 C 0 0 0 0 0 0 -5.8083 4.2731 -0.0049 N 0 0 0 0 0 0 -4.9602 5.3884 -0.0820 N 0 0 0 0 0 0 -3.6353 5.4287 -0.3661 C 0 0 0 0 0 0 -3.1510 6.6769 -0.3432 N 0 0 0 0 0 0 -4.2174 7.5042 -0.0672 N 0 0 0 0 0 0 -5.2680 6.6967 0.0599 C 0 0 0 0 0 0 -6.9432 7.3143 0.3680 S 0 0 0 0 0 0 -2.7700 4.2831 -0.6502 C 0 0 0 0 0 0 -1.4198 4.2026 -0.8438 C 0 0 0 0 0 0 -1.1622 2.8139 -1.0583 C 0 0 0 0 0 0 -2.2819 2.0962 -1.0014 N 0 0 0 0 0 0 -4.2272 2.7607 -0.6581 H 0 0 0 0 0 0 -3.2490 3.0028 -0.7615 N 0 0 0 0 0 0 0.1307 2.1557 -1.3081 C 0 0 0 0 0 0 1.3132 2.9245 -1.4056 C 0 0 0 0 0 0 2.5569 2.3056 -1.6418 C 0 0 0 0 0 0 2.6329 0.9075 -1.7833 C 0 0 0 0 0 0 1.4637 0.1301 -1.6888 C 0 0 0 0 0 0 0.2214 0.7513 -1.4528 C 0 0 0 0 0 0 -8.4148 4.9841 2.6130 O 0 0 0 0 0 0 -9.4716 5.7071 3.2287 C 0 0 0 0 0 0 -3.7888 5.2958 7.0362 H 0 0 0 0 0 0 -3.5451 6.8634 6.2270 H 0 0 0 0 0 0 -4.2938 6.7888 7.8173 H 0 0 0 0 0 0 -7.7228 6.0091 5.0569 H 0 0 0 0 0 0 -3.5752 5.0408 4.7376 H 0 0 0 0 0 0 -2.0559 4.8611 2.9632 H 0 0 0 0 0 0 -2.3920 3.3124 3.7800 H 0 0 0 0 0 0 -1.7805 3.3353 2.1325 H 0 0 0 0 0 0 -7.0638 3.1120 1.0930 H 0 0 0 0 0 0 -6.5893 8.6008 0.3130 H 0 0 0 0 0 0 -0.7261 5.0284 -0.8263 H 0 0 0 0 0 0 1.2752 3.9981 -1.3021 H 0 0 0 0 0 0 3.4527 2.9050 -1.7156 H 0 0 0 0 0 0 3.5859 0.4320 -1.9655 H 0 0 0 0 0 0 1.5166 -0.9433 -1.7980 H 0 0 0 0 0 0 -0.6689 0.1428 -1.3830 H 0 0 0 0 0 0 -9.7323 5.2833 4.1993 H 0 0 0 0 0 0 -9.2184 6.7616 3.3484 H 0 0 0 0 0 0 -10.3587 5.6524 2.5977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 43 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03968010 > 50.0508 > 0.000123248 > 1 > ZINC03968010-4874 $$$$ ZINC03968461 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9382 7.8531 -1.1710 C 0 0 0 0 0 0 7.6003 6.9354 -0.3129 O 0 0 0 0 0 0 7.1712 5.6269 -0.3058 C 0 0 0 0 0 0 7.8257 4.7460 0.5765 C 0 0 0 0 0 0 7.4526 3.3903 0.6517 C 0 0 0 0 0 0 6.4116 2.8868 -0.1564 C 0 0 0 0 0 0 5.7575 3.7662 -1.0445 C 0 0 0 0 0 0 6.1284 5.1231 -1.1211 C 0 0 0 0 0 0 6.0296 1.4797 -0.0830 C 0 0 0 0 0 0 4.8091 0.8567 -0.0050 C 0 0 0 0 0 0 5.1584 -0.5323 0.0085 C 0 0 0 0 0 0 6.4634 -0.7428 -0.0446 N 0 0 0 0 0 0 6.9872 0.4934 -0.0990 N 0 0 0 0 0 0 7.9840 0.6509 -0.1681 H 0 0 0 0 0 0 3.5200 1.5055 0.0423 C 0 0 0 0 0 0 2.2873 0.9484 -0.0141 C 0 0 0 0 0 0 2.0765 -0.4564 -0.1444 C 0 0 0 0 0 0 1.8191 -1.5811 -0.2393 N 0 0 0 0 0 0 1.0967 1.8027 0.0550 C 0 0 0 0 0 0 1.1480 3.0294 0.1488 O 0 0 0 0 0 0 -0.0718 1.1240 0.0187 N 0 0 0 0 0 0 -1.4032 1.6223 0.0615 C 0 0 0 0 0 0 -2.4160 0.7161 0.4448 C 0 0 0 0 0 0 -3.7625 1.1266 0.4930 C 0 0 0 0 0 0 -4.1107 2.4454 0.1487 C 0 0 0 0 0 0 -3.1114 3.3521 -0.2486 C 0 0 0 0 0 0 -1.7639 2.9446 -0.2979 C 0 0 0 0 0 0 -5.7595 2.9464 0.2070 Cl 0 0 0 0 0 0 5.8784 7.9351 -0.9258 H 0 0 0 0 0 0 7.3811 8.8417 -1.0506 H 0 0 0 0 0 0 7.0468 7.5689 -2.2185 H 0 0 0 0 0 0 8.6207 5.1195 1.2056 H 0 0 0 0 0 0 7.9630 2.7396 1.3467 H 0 0 0 0 0 0 4.9650 3.3976 -1.6794 H 0 0 0 0 0 0 5.5970 5.7559 -1.8151 H 0 0 0 0 0 0 4.5178 -1.4000 0.0635 H 0 0 0 0 0 0 3.5470 2.5814 0.1478 H 0 0 0 0 0 0 -0.0059 0.1163 0.0099 H 0 0 0 0 0 0 -2.1723 -0.3019 0.7128 H 0 0 0 0 0 0 -4.5315 0.4301 0.7935 H 0 0 0 0 0 0 -3.3795 4.3627 -0.5196 H 0 0 0 0 0 0 -1.0286 3.6653 -0.6226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03968461 > 27.552 > 0.000112658 > 1 > ZINC03968461-4875 $$$$ ZINC03968461 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.7790 7.8252 -1.1754 C 0 0 0 0 0 0 7.5138 6.9242 -0.3604 O 0 0 0 0 0 0 7.1242 5.6030 -0.3385 C 0 0 0 0 0 0 7.8641 4.7330 0.4856 C 0 0 0 0 0 0 7.5346 3.3664 0.5714 C 0 0 0 0 0 0 6.4525 2.8418 -0.1664 C 0 0 0 0 0 0 5.7148 3.7087 -1.0005 C 0 0 0 0 0 0 6.0424 5.0764 -1.0867 C 0 0 0 0 0 0 6.1074 1.4180 -0.0637 C 0 0 0 0 0 0 4.8163 0.7984 0.0414 C 0 0 0 0 0 0 5.1057 -0.5425 0.0681 C 0 0 0 0 0 0 6.4711 -0.6637 0.0101 N 0 0 0 0 0 0 7.0894 0.5252 -0.0643 N 0 0 0 0 0 0 6.9880 -1.5340 0.0205 H 0 0 0 0 0 0 3.5349 1.4643 0.0902 C 0 0 0 0 0 0 2.2944 0.9285 0.0001 C 0 0 0 0 0 0 2.0703 -0.4683 -0.1783 C 0 0 0 0 0 0 1.8288 -1.5937 -0.3062 N 0 0 0 0 0 0 1.1147 1.7967 0.0804 C 0 0 0 0 0 0 1.1812 3.0183 0.2160 O 0 0 0 0 0 0 -0.0625 1.1364 0.0049 N 0 0 0 0 0 0 -1.3867 1.6543 0.0427 C 0 0 0 0 0 0 -2.4189 0.7549 0.3884 C 0 0 0 0 0 0 -3.7593 1.1856 0.4282 C 0 0 0 0 0 0 -4.0819 2.5181 0.1131 C 0 0 0 0 0 0 -3.0630 3.4186 -0.2467 C 0 0 0 0 0 0 -1.7215 2.9909 -0.2876 C 0 0 0 0 0 0 -5.7234 3.0436 0.1612 Cl 0 0 0 0 0 0 5.7340 7.8800 -0.8673 H 0 0 0 0 0 0 7.2033 8.8246 -1.0794 H 0 0 0 0 0 0 6.8324 7.5444 -2.2281 H 0 0 0 0 0 0 8.6945 5.1197 1.0577 H 0 0 0 0 0 0 8.1147 2.7130 1.2071 H 0 0 0 0 0 0 4.8949 3.3234 -1.5880 H 0 0 0 0 0 0 5.4487 5.6998 -1.7370 H 0 0 0 0 0 0 4.4798 -1.4202 0.1376 H 0 0 0 0 0 0 3.5784 2.5357 0.2322 H 0 0 0 0 0 0 -0.0126 0.1290 -0.0340 H 0 0 0 0 0 0 -2.1953 -0.2733 0.6337 H 0 0 0 0 0 0 -4.5436 0.4944 0.7000 H 0 0 0 0 0 0 -3.3112 4.4400 -0.4952 H 0 0 0 0 0 0 -0.9703 3.7079 -0.5833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 36 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03968461 > 29.8619 > 0.00011182 > 1 > ZINC03968461-4876 $$$$ ZINC03968462 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.4078 0.0536 0.0102 C 0 0 0 0 0 0 -6.3137 -0.3853 0.8010 O 0 0 0 0 0 0 -5.0720 0.1708 0.5746 C 0 0 0 0 0 0 -4.8166 1.1353 -0.4307 C 0 0 0 0 0 0 -3.5231 1.6589 -0.6058 C 0 0 0 0 0 0 -2.4611 1.2347 0.2158 C 0 0 0 0 0 0 -2.7143 0.2732 1.2159 C 0 0 0 0 0 0 -4.0128 -0.2625 1.4049 C 0 0 0 0 0 0 -4.3174 -1.2022 2.3684 O 0 0 0 0 0 0 -3.2986 -1.6094 3.2689 C 0 0 0 0 0 0 -1.1172 1.7714 0.0294 C 0 0 0 0 0 0 -0.6473 3.0533 -0.1094 C 0 0 0 0 0 0 0.7622 2.8616 -0.2774 C 0 0 0 0 0 0 1.1237 1.5896 -0.2374 N 0 0 0 0 0 0 -0.0322 0.9308 -0.0498 N 0 0 0 0 0 0 -0.0713 -0.0790 -0.0022 H 0 0 0 0 0 0 -1.4402 4.2599 -0.0862 C 0 0 0 0 0 0 -1.0532 5.5344 -0.3293 C 0 0 0 0 0 0 0.2860 5.8863 -0.6719 C 0 0 0 0 0 0 1.3486 6.2557 -0.9448 N 0 0 0 0 0 0 -2.0338 6.6225 -0.2481 C 0 0 0 0 0 0 -3.2217 6.4442 0.0227 O 0 0 0 0 0 0 -1.5177 7.8491 -0.4855 N 0 0 0 0 0 0 -2.1691 9.1133 -0.4932 C 0 0 0 0 0 0 -3.5620 9.2834 -0.6903 C 0 0 0 0 0 0 -4.1255 10.5743 -0.7050 C 0 0 0 0 0 0 -3.3071 11.7054 -0.5333 C 0 0 0 0 0 0 -1.9214 11.5457 -0.3512 C 0 0 0 0 0 0 -1.3550 10.2563 -0.3360 C 0 0 0 0 0 0 -3.9992 13.2845 -0.5529 Cl 0 0 0 0 0 0 -7.5856 1.1228 0.1329 H 0 0 0 0 0 0 -7.2516 -0.1701 -1.0459 H 0 0 0 0 0 0 -8.3108 -0.4683 0.3266 H 0 0 0 0 0 0 -5.5978 1.4905 -1.0844 H 0 0 0 0 0 0 -3.3457 2.3888 -1.3825 H 0 0 0 0 0 0 -1.8914 -0.0338 1.8420 H 0 0 0 0 0 0 -2.4787 -2.1036 2.7463 H 0 0 0 0 0 0 -2.9098 -0.7655 3.8405 H 0 0 0 0 0 0 -3.7135 -2.3242 3.9794 H 0 0 0 0 0 0 1.5421 3.5949 -0.4199 H 0 0 0 0 0 0 -2.4822 4.1241 0.1695 H 0 0 0 0 0 0 -0.5194 7.8960 -0.6310 H 0 0 0 0 0 0 -4.2212 8.4417 -0.8407 H 0 0 0 0 0 0 -5.1885 10.6972 -0.8515 H 0 0 0 0 0 0 -1.2937 12.4155 -0.2239 H 0 0 0 0 0 0 -0.2881 10.1581 -0.1953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03968462 > 32.2574 > 6.21622e-05 > 1 > ZINC03968462-4877 $$$$ ZINC03968462 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.4047 0.2625 0.0913 C 0 0 0 0 0 0 -6.3213 -0.2702 0.8371 O 0 0 0 0 0 0 -5.0600 0.2493 0.6290 C 0 0 0 0 0 0 -4.7803 1.2770 -0.3053 C 0 0 0 0 0 0 -3.4692 1.7611 -0.4653 C 0 0 0 0 0 0 -2.4143 1.2352 0.3063 C 0 0 0 0 0 0 -2.6903 0.2063 1.2305 C 0 0 0 0 0 0 -4.0058 -0.2932 1.3996 C 0 0 0 0 0 0 -4.3319 -1.2955 2.2904 O 0 0 0 0 0 0 -3.2882 -1.9012 3.0375 C 0 0 0 0 0 0 -1.0451 1.7427 0.1558 C 0 0 0 0 0 0 -0.5837 3.0956 0.0196 C 0 0 0 0 0 0 0.7741 2.9582 -0.1217 C 0 0 0 0 0 0 1.0565 1.6181 -0.0408 N 0 0 0 0 0 0 -0.0446 0.8709 0.1349 N 0 0 0 0 0 0 1.9783 1.2041 -0.1027 H 0 0 0 0 0 0 -1.3917 4.2934 0.0206 C 0 0 0 0 0 0 -1.0329 5.5615 -0.2918 C 0 0 0 0 0 0 0.2872 5.9084 -0.7040 C 0 0 0 0 0 0 1.3458 6.2492 -1.0272 N 0 0 0 0 0 0 -2.0229 6.6413 -0.2175 C 0 0 0 0 0 0 -3.1963 6.4622 0.1084 O 0 0 0 0 0 0 -1.5322 7.8623 -0.5274 N 0 0 0 0 0 0 -2.2020 9.1165 -0.5646 C 0 0 0 0 0 0 -3.6030 9.2594 -0.7219 C 0 0 0 0 0 0 -4.1858 10.5408 -0.7707 C 0 0 0 0 0 0 -3.3792 11.6891 -0.6731 C 0 0 0 0 0 0 -1.9860 11.5559 -0.5310 C 0 0 0 0 0 0 -1.4002 10.2760 -0.4818 C 0 0 0 0 0 0 -4.0948 13.2566 -0.7346 Cl 0 0 0 0 0 0 -7.5412 1.3263 0.2902 H 0 0 0 0 0 0 -7.2659 0.1075 -0.9794 H 0 0 0 0 0 0 -8.3237 -0.2469 0.3809 H 0 0 0 0 0 0 -5.5561 1.7109 -0.9162 H 0 0 0 0 0 0 -3.2750 2.5359 -1.1920 H 0 0 0 0 0 0 -1.8637 -0.1844 1.8034 H 0 0 0 0 0 0 -2.5456 -2.3623 2.3848 H 0 0 0 0 0 0 -2.7978 -1.1807 3.6933 H 0 0 0 0 0 0 -3.7067 -2.6867 3.6664 H 0 0 0 0 0 0 1.5678 3.6787 -0.2564 H 0 0 0 0 0 0 -2.4198 4.1549 0.3271 H 0 0 0 0 0 0 -0.5415 7.9163 -0.7128 H 0 0 0 0 0 0 -4.2542 8.4033 -0.8153 H 0 0 0 0 0 0 -5.2548 10.6430 -0.8864 H 0 0 0 0 0 0 -1.3678 12.4388 -0.4605 H 0 0 0 0 0 0 -0.3280 10.1985 -0.3727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 40 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03968462 > 32.2109 > 5.99463e-05 > 1 > ZINC03968462-4878 $$$$ ZINC03968510 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.6689 5.6723 5.7393 C 0 0 0 0 0 0 -4.4310 4.7841 4.5355 C 0 0 0 0 0 0 -5.3604 4.7603 3.4766 C 0 0 0 0 0 0 -5.1361 3.9337 2.3585 C 0 0 0 0 0 0 -3.9826 3.1226 2.2824 C 0 0 0 0 0 0 -3.0601 3.1489 3.3503 C 0 0 0 0 0 0 -3.2802 3.9738 4.4703 C 0 0 0 0 0 0 -3.7575 2.2623 1.1249 C 0 0 0 0 0 0 -2.6521 2.0344 0.3440 C 0 0 0 0 0 0 -3.1185 1.0586 -0.5950 C 0 0 0 0 0 0 -4.3875 0.7278 -0.4176 N 0 0 0 0 0 0 -4.7686 1.4698 0.6360 N 0 0 0 0 0 0 -5.7009 1.4129 1.0239 H 0 0 0 0 0 0 -1.3581 2.6575 0.4939 C 0 0 0 0 0 0 -0.1984 2.3704 -0.1435 C 0 0 0 0 0 0 -0.0863 1.3300 -1.1142 C 0 0 0 0 0 0 0.0668 0.5032 -1.9103 N 0 0 0 0 0 0 1.0108 3.1426 0.1633 C 0 0 0 0 0 0 1.0479 4.0333 1.0122 O 0 0 0 0 0 0 2.0892 2.7858 -0.5642 N 0 0 0 0 0 0 3.4211 3.2854 -0.5551 C 0 0 0 0 0 0 3.8636 4.4042 0.1933 C 0 0 0 0 0 0 5.2073 4.8151 0.1233 C 0 0 0 0 0 0 6.1150 4.1178 -0.6926 C 0 0 0 0 0 0 5.6817 3.0089 -1.4430 C 0 0 0 0 0 0 4.3307 2.5862 -1.3806 C 0 0 0 0 0 0 3.8268 1.5124 -2.0868 O 0 0 0 0 0 0 4.7083 0.7839 -2.9292 C 0 0 0 0 0 0 5.7444 6.1764 1.0358 Cl 0 0 0 0 0 0 -5.2178 5.1268 6.5073 H 0 0 0 0 0 0 -3.7240 6.0097 6.1665 H 0 0 0 0 0 0 -5.2467 6.5554 5.4652 H 0 0 0 0 0 0 -6.2463 5.3781 3.5151 H 0 0 0 0 0 0 -5.8502 3.9351 1.5479 H 0 0 0 0 0 0 -2.1770 2.5274 3.3145 H 0 0 0 0 0 0 -2.5613 3.9803 5.2772 H 0 0 0 0 0 0 -2.5903 0.5814 -1.4071 H 0 0 0 0 0 0 -1.3172 3.4709 1.2054 H 0 0 0 0 0 0 1.9793 2.0224 -1.2201 H 0 0 0 0 0 0 3.1999 4.9708 0.8269 H 0 0 0 0 0 0 7.1456 4.4375 -0.7429 H 0 0 0 0 0 0 6.4069 2.5008 -2.0594 H 0 0 0 0 0 0 5.5229 0.3335 -2.3603 H 0 0 0 0 0 0 4.1580 -0.0243 -3.4113 H 0 0 0 0 0 0 5.1217 1.4158 -3.7164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03968510 > 22.4521 > 9.87957e-05 > 1 > ZINC03968510-4879 $$$$ ZINC03968511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.5225 13.2814 2.0970 C 0 0 0 0 0 0 5.4493 12.3367 1.5967 C 0 0 0 0 0 0 4.9947 12.4211 0.2656 C 0 0 0 0 0 0 3.9945 11.5435 -0.1963 C 0 0 0 0 0 0 3.4379 10.5710 0.6628 C 0 0 0 0 0 0 3.8960 10.4966 1.9956 C 0 0 0 0 0 0 4.8951 11.3726 2.4622 C 0 0 0 0 0 0 2.3994 9.6643 0.1847 C 0 0 0 0 0 0 2.2291 8.3101 0.3212 C 0 0 0 0 0 0 0.9880 8.0743 -0.3529 C 0 0 0 0 0 0 0.4659 9.1689 -0.8859 N 0 0 0 0 0 0 1.3331 10.1367 -0.5433 N 0 0 0 0 0 0 1.1777 11.1059 -0.7852 H 0 0 0 0 0 0 3.1245 7.4040 1.0046 C 0 0 0 0 0 0 2.9304 6.1865 1.5664 C 0 0 0 0 0 0 4.0585 5.5006 2.1090 C 0 0 0 0 0 0 4.9767 4.9216 2.5108 N 0 0 0 0 0 0 1.6351 5.5166 1.6908 C 0 0 0 0 0 0 0.5657 6.1067 1.8233 O 0 0 0 0 0 0 1.7310 4.1721 1.6805 N 0 0 0 0 0 0 0.7255 3.1712 1.7801 C 0 0 0 0 0 0 -0.6693 3.4210 1.7886 C 0 0 0 0 0 0 -1.5783 2.3519 1.8880 C 0 0 0 0 0 0 -1.1047 1.0314 1.9758 C 0 0 0 0 0 0 0.2790 0.7751 1.9615 C 0 0 0 0 0 0 1.2040 1.8438 1.8618 C 0 0 0 0 0 0 2.5742 1.6757 1.8353 O 0 0 0 0 0 0 3.0952 0.3619 1.9780 C 0 0 0 0 0 0 -3.2756 2.6569 1.8996 Cl 0 0 0 0 0 0 6.0680 14.1804 2.5141 H 0 0 0 0 0 0 7.1259 12.8098 2.8732 H 0 0 0 0 0 0 7.1902 13.5777 1.2874 H 0 0 0 0 0 0 5.4119 13.1568 -0.4072 H 0 0 0 0 0 0 3.6634 11.6112 -1.2224 H 0 0 0 0 0 0 3.4702 9.7671 2.6695 H 0 0 0 0 0 0 5.2302 11.3022 3.4873 H 0 0 0 0 0 0 0.4613 7.1424 -0.4990 H 0 0 0 0 0 0 4.1519 7.7374 1.0476 H 0 0 0 0 0 0 2.6569 3.7712 1.6126 H 0 0 0 0 0 0 -1.0751 4.4179 1.7174 H 0 0 0 0 0 0 -1.8071 0.2142 2.0513 H 0 0 0 0 0 0 0.6034 -0.2518 2.0264 H 0 0 0 0 0 0 2.7823 -0.2828 1.1556 H 0 0 0 0 0 0 4.1844 0.4041 1.9665 H 0 0 0 0 0 0 2.7936 -0.0869 2.9254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03968511 > 27.9442 > 7.6568e-05 > 1 > ZINC03968511-4880 $$$$ ZINC03968535 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1043 -1.3460 6.0951 C 0 0 0 0 0 0 -3.2842 -0.5882 6.2136 C 0 0 0 0 0 0 -3.3714 0.6709 5.5910 C 0 0 0 0 0 0 -2.2838 1.1704 4.8494 C 0 0 0 0 0 0 -1.0971 0.4143 4.7178 C 0 0 0 0 0 0 -1.0140 -0.8494 5.3539 C 0 0 0 0 0 0 -0.0474 1.0002 3.9564 N 0 0 0 0 0 0 1.1117 0.4763 3.5289 C 0 0 0 0 0 0 1.4799 -0.6770 3.7429 O 0 0 0 0 0 0 1.9940 1.4216 2.7167 C 0 0 0 0 0 0 3.2928 0.7560 2.2163 C 0 0 0 0 0 0 4.1378 1.6811 1.3444 C 0 0 0 0 0 0 3.8197 2.8601 1.1922 O 0 0 0 0 0 0 5.2155 1.1246 0.7742 N 0 0 0 0 0 0 6.0878 1.7914 -0.0250 N 0 0 0 0 0 0 7.0710 1.1644 -0.5759 C 0 0 0 0 0 0 7.3101 -0.2906 -0.5363 C 0 0 0 0 0 0 8.6188 -0.7622 -0.2502 C 0 0 0 0 0 0 8.8995 -2.1475 -0.2066 C 0 0 0 0 0 0 7.8452 -3.0367 -0.4648 C 0 0 0 0 0 0 6.5754 -2.5869 -0.7588 C 0 0 0 0 0 0 6.2712 -1.2179 -0.8098 C 0 0 0 0 0 0 5.7555 -3.6462 -0.9727 O 0 0 0 0 0 0 6.5531 -4.7902 -0.8017 C 0 0 0 0 0 0 7.8625 -4.3929 -0.4828 O 0 0 0 0 0 0 -2.4292 2.8824 4.0230 Br 0 0 0 0 0 0 -2.0310 -2.3117 6.5749 H 0 0 0 0 0 0 -4.1195 -0.9705 6.7828 H 0 0 0 0 0 0 -4.2730 1.2586 5.6811 H 0 0 0 0 0 0 -0.1251 -1.4584 5.2951 H 0 0 0 0 0 0 -0.2288 1.9502 3.6648 H 0 0 0 0 0 0 1.4170 1.7891 1.8666 H 0 0 0 0 0 0 2.2376 2.2883 3.3329 H 0 0 0 0 0 0 3.8959 0.4336 3.0660 H 0 0 0 0 0 0 3.0520 -0.1375 1.6386 H 0 0 0 0 0 0 5.4260 0.1517 0.9396 H 0 0 0 0 0 0 7.8047 1.7639 -1.1161 H 0 0 0 0 0 0 9.4156 -0.0588 -0.0530 H 0 0 0 0 0 0 9.8906 -2.5140 0.0170 H 0 0 0 0 0 0 5.2732 -0.8915 -1.0653 H 0 0 0 0 0 0 6.1486 -5.4019 0.0058 H 0 0 0 0 0 0 6.5614 -5.3723 -1.7243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03968535 > 1.14002 > 0.000138815 > 1 > ZINC03968535-4881 $$$$ ZINC03968547 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.7431 5.7337 6.6584 C 0 0 0 0 0 0 -4.6823 5.6391 5.5973 O 0 0 0 0 0 0 -4.3922 4.7979 4.5463 C 0 0 0 0 0 0 -5.3238 4.7507 3.4914 C 0 0 0 0 0 0 -5.1088 3.9198 2.3750 C 0 0 0 0 0 0 -3.9517 3.1169 2.2905 C 0 0 0 0 0 0 -3.0196 3.1587 3.3484 C 0 0 0 0 0 0 -3.2319 3.9898 4.4658 C 0 0 0 0 0 0 -3.7322 2.2508 1.1359 C 0 0 0 0 0 0 -2.6300 2.0188 0.3515 C 0 0 0 0 0 0 -3.1002 1.0384 -0.5809 C 0 0 0 0 0 0 -4.3684 0.7091 -0.3966 N 0 0 0 0 0 0 -4.7457 1.4564 0.6545 N 0 0 0 0 0 0 -5.6774 1.4015 1.0445 H 0 0 0 0 0 0 -1.3349 2.6416 0.4927 C 0 0 0 0 0 0 -0.1773 2.3494 -0.1462 C 0 0 0 0 0 0 -0.0686 1.3030 -1.1109 C 0 0 0 0 0 0 0.0810 0.4716 -1.9027 N 0 0 0 0 0 0 1.0333 3.1219 0.1537 C 0 0 0 0 0 0 1.0756 4.0091 1.0061 O 0 0 0 0 0 0 2.1065 2.7691 -0.5835 N 0 0 0 0 0 0 3.4377 3.2705 -0.5831 C 0 0 0 0 0 0 3.8859 4.3841 0.1698 C 0 0 0 0 0 0 5.2285 4.7971 0.0904 C 0 0 0 0 0 0 6.1293 4.1071 -0.7392 C 0 0 0 0 0 0 5.6903 3.0035 -1.4940 C 0 0 0 0 0 0 4.3405 2.5786 -1.4222 C 0 0 0 0 0 0 3.8312 1.5096 -2.1317 O 0 0 0 0 0 0 4.7058 0.7882 -2.9874 C 0 0 0 0 0 0 5.7724 6.1518 1.0087 Cl 0 0 0 0 0 0 -3.6125 4.7748 7.1618 H 0 0 0 0 0 0 -2.7754 6.0915 6.3041 H 0 0 0 0 0 0 -4.1068 6.4468 7.3981 H 0 0 0 0 0 0 -6.2113 5.3649 3.5401 H 0 0 0 0 0 0 -5.8334 3.9133 1.5740 H 0 0 0 0 0 0 -2.1324 2.5436 3.3076 H 0 0 0 0 0 0 -2.4885 3.9876 5.2481 H 0 0 0 0 0 0 -2.5754 0.5570 -1.3927 H 0 0 0 0 0 0 -1.2907 3.4601 1.1980 H 0 0 0 0 0 0 1.9922 2.0089 -1.2423 H 0 0 0 0 0 0 3.2276 4.9451 0.8140 H 0 0 0 0 0 0 7.1590 4.4285 -0.7967 H 0 0 0 0 0 0 6.4103 2.5010 -2.1210 H 0 0 0 0 0 0 4.1520 -0.0171 -3.4703 H 0 0 0 0 0 0 5.1112 1.4263 -3.7738 H 0 0 0 0 0 0 5.5261 0.3348 -2.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03968547 > 23.2294 > 8.40657e-05 > 1 > ZINC03968547-4882 $$$$ ZINC03968547 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5900 5.7206 6.6082 C 0 0 0 0 0 0 -4.5882 5.6006 5.6057 O 0 0 0 0 0 0 -4.3428 4.7594 4.5427 C 0 0 0 0 0 0 -5.3426 4.6709 3.5546 C 0 0 0 0 0 0 -5.1750 3.8379 2.4314 C 0 0 0 0 0 0 -3.9983 3.0758 2.2727 C 0 0 0 0 0 0 -2.9987 3.1544 3.2658 C 0 0 0 0 0 0 -3.1642 3.9883 4.3894 C 0 0 0 0 0 0 -3.8250 2.2180 1.0931 C 0 0 0 0 0 0 -2.6622 2.0179 0.2746 C 0 0 0 0 0 0 -3.0750 1.0894 -0.6471 C 0 0 0 0 0 0 -4.3912 0.8099 -0.3793 N 0 0 0 0 0 0 -4.8581 1.4971 0.6749 N 0 0 0 0 0 0 -4.9749 0.1649 -0.8967 H 0 0 0 0 0 0 -1.3728 2.6518 0.4274 C 0 0 0 0 0 0 -0.2005 2.3545 -0.1825 C 0 0 0 0 0 0 -0.0711 1.2866 -1.1198 C 0 0 0 0 0 0 0.0680 0.4358 -1.8935 N 0 0 0 0 0 0 0.9996 3.1414 0.1214 C 0 0 0 0 0 0 1.0205 4.0500 0.9513 O 0 0 0 0 0 0 2.0892 2.7761 -0.5850 N 0 0 0 0 0 0 3.4174 3.2852 -0.5694 C 0 0 0 0 0 0 3.8398 4.4297 0.1515 C 0 0 0 0 0 0 5.1817 4.8481 0.0909 C 0 0 0 0 0 0 6.1073 4.1329 -0.6885 C 0 0 0 0 0 0 5.6939 2.9988 -1.4120 C 0 0 0 0 0 0 4.3450 2.5682 -1.3587 C 0 0 0 0 0 0 3.8600 1.4701 -2.0407 O 0 0 0 0 0 0 4.7619 0.7213 -2.8430 C 0 0 0 0 0 0 5.6944 6.2403 0.9699 Cl 0 0 0 0 0 0 -3.4040 4.7657 7.1016 H 0 0 0 0 0 0 -2.6554 6.1039 6.1964 H 0 0 0 0 0 0 -3.9274 6.4241 7.3692 H 0 0 0 0 0 0 -6.2485 5.2492 3.6610 H 0 0 0 0 0 0 -5.9533 3.7810 1.6841 H 0 0 0 0 0 0 -2.0988 2.5650 3.1731 H 0 0 0 0 0 0 -2.3715 4.0160 5.1209 H 0 0 0 0 0 0 -2.5702 0.6122 -1.4743 H 0 0 0 0 0 0 -1.3504 3.4873 1.1139 H 0 0 0 0 0 0 1.9948 1.9968 -1.2236 H 0 0 0 0 0 0 3.1619 5.0108 0.7564 H 0 0 0 0 0 0 7.1364 4.4586 -0.7317 H 0 0 0 0 0 0 6.4329 2.4780 -2.0008 H 0 0 0 0 0 0 4.2263 -0.1059 -3.3090 H 0 0 0 0 0 0 5.1855 1.3307 -3.6424 H 0 0 0 0 0 0 5.5689 0.2954 -2.2453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 38 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03968547 > 25.4183 > 9.81077e-05 > 1 > ZINC03968547-4883 $$$$ ZINC03968614 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.6947 -7.7121 2.5362 C 0 0 0 0 0 0 -4.8283 -6.5924 2.4282 O 0 0 0 0 0 0 -3.6641 -6.5802 3.1685 C 0 0 0 0 0 0 -3.1707 -7.7304 3.8375 C 0 0 0 0 0 0 -1.9601 -7.6832 4.5534 C 0 0 0 0 0 0 -1.2245 -6.4885 4.6127 C 0 0 0 0 0 0 -1.6995 -5.3416 3.9557 C 0 0 0 0 0 0 -2.9127 -5.3763 3.2309 C 0 0 0 0 0 0 -3.3922 -4.1185 2.5642 C 0 0 0 0 0 0 -4.5291 -3.6830 2.7404 O 0 0 0 0 0 0 -2.4783 -3.5334 1.7761 N 0 0 0 0 0 0 -2.6641 -2.3640 1.1141 N 0 0 0 0 0 0 -1.7628 -1.9477 0.2934 C 0 0 0 0 0 0 -0.5689 -2.7009 -0.1320 C 0 0 0 0 0 0 -0.4262 -4.0999 -0.3889 C 0 0 0 0 0 0 0.8036 -4.4429 -0.7374 N 0 0 0 0 0 0 1.4711 -3.2748 -0.7538 N 0 0 0 0 0 0 2.4461 -3.2182 -1.0207 H 0 0 0 0 0 0 0.6782 -2.2039 -0.4100 C 0 0 0 0 0 0 1.2236 -0.8521 -0.3842 C 0 0 0 0 0 0 0.6099 0.1839 -1.1139 C 0 0 0 0 0 0 1.1438 1.4850 -1.0932 C 0 0 0 0 0 0 2.3071 1.7733 -0.3383 C 0 0 0 0 0 0 2.9303 0.7395 0.3979 C 0 0 0 0 0 0 2.3828 -0.5673 0.3658 C 0 0 0 0 0 0 4.0594 1.0759 1.1160 O 0 0 0 0 0 0 4.6697 0.0857 1.9298 C 0 0 0 0 0 0 2.8844 3.0242 -0.2737 O 0 0 0 0 0 0 2.2706 4.0927 -0.9784 C 0 0 0 0 0 0 0.2588 -6.4272 5.4893 Cl 0 0 0 0 0 0 -5.2448 -8.6066 2.1040 H 0 0 0 0 0 0 -5.9696 -7.9076 3.5736 H 0 0 0 0 0 0 -6.6130 -7.5076 1.9858 H 0 0 0 0 0 0 -3.7001 -8.6701 3.8104 H 0 0 0 0 0 0 -1.5942 -8.5654 5.0578 H 0 0 0 0 0 0 -1.1325 -4.4247 4.0273 H 0 0 0 0 0 0 -1.5745 -3.9649 1.6670 H 0 0 0 0 0 0 -1.8896 -0.9481 -0.1222 H 0 0 0 0 0 0 -1.1761 -4.8759 -0.3234 H 0 0 0 0 0 0 -0.2722 -0.0188 -1.7038 H 0 0 0 0 0 0 0.6418 2.2466 -1.6694 H 0 0 0 0 0 0 2.8352 -1.3724 0.9234 H 0 0 0 0 0 0 5.5197 0.5253 2.4516 H 0 0 0 0 0 0 3.9794 -0.2917 2.6855 H 0 0 0 0 0 0 5.0451 -0.7458 1.3322 H 0 0 0 0 0 0 1.2538 4.2713 -0.6261 H 0 0 0 0 0 0 2.8413 5.0062 -0.8120 H 0 0 0 0 0 0 2.2555 3.9054 -2.0528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03968614 > 32.3118 > 8.78402e-05 > 1 > ZINC03968614-4884 $$$$ ZINC03968614 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.5293 -7.8554 2.4094 C 0 0 0 0 0 0 -4.6903 -6.7198 2.2573 O 0 0 0 0 0 0 -3.6252 -6.5669 3.1201 C 0 0 0 0 0 0 -3.1268 -7.6332 3.9124 C 0 0 0 0 0 0 -2.0120 -7.4468 4.7506 C 0 0 0 0 0 0 -1.3785 -6.1948 4.8099 C 0 0 0 0 0 0 -1.8602 -5.1294 4.0314 C 0 0 0 0 0 0 -2.9781 -5.3041 3.1840 C 0 0 0 0 0 0 -3.4745 -4.1295 2.3905 C 0 0 0 0 0 0 -4.6534 -3.7801 2.4169 O 0 0 0 0 0 0 -2.5279 -3.5236 1.6591 N 0 0 0 0 0 0 -2.7221 -2.4089 0.9116 N 0 0 0 0 0 0 -1.7940 -2.0179 0.1079 C 0 0 0 0 0 0 -0.5808 -2.7817 -0.2386 C 0 0 0 0 0 0 -0.4725 -4.1284 -0.4694 C 0 0 0 0 0 0 0.8467 -4.3858 -0.7500 N 0 0 0 0 0 0 1.5989 -3.2723 -0.7300 N 0 0 0 0 0 0 1.2422 -5.2930 -0.9667 H 0 0 0 0 0 0 0.7480 -2.2904 -0.4533 C 0 0 0 0 0 0 1.2600 -0.9183 -0.3840 C 0 0 0 0 0 0 0.6062 0.1339 -1.0543 C 0 0 0 0 0 0 1.1012 1.4481 -0.9695 C 0 0 0 0 0 0 2.2656 1.7324 -0.2137 C 0 0 0 0 0 0 2.9346 0.6797 0.4526 C 0 0 0 0 0 0 2.4245 -0.6392 0.3600 C 0 0 0 0 0 0 4.0663 1.0106 1.1694 O 0 0 0 0 0 0 4.7943 -0.0303 1.8026 C 0 0 0 0 0 0 2.8030 2.9967 -0.0869 O 0 0 0 0 0 0 2.1567 4.0773 -0.7416 C 0 0 0 0 0 0 -0.0102 -5.9650 5.8328 Cl 0 0 0 0 0 0 -5.0179 -8.7708 2.1099 H 0 0 0 0 0 0 -5.8853 -7.9571 3.4357 H 0 0 0 0 0 0 -6.4033 -7.7426 1.7681 H 0 0 0 0 0 0 -3.5787 -8.6127 3.8882 H 0 0 0 0 0 0 -1.6410 -8.2658 5.3491 H 0 0 0 0 0 0 -1.3757 -4.1662 4.1045 H 0 0 0 0 0 0 -1.5881 -3.8865 1.6654 H 0 0 0 0 0 0 -1.9163 -1.0412 -0.3599 H 0 0 0 0 0 0 -1.2192 -4.9106 -0.4599 H 0 0 0 0 0 0 -0.2721 -0.0640 -1.6502 H 0 0 0 0 0 0 0.5698 2.2231 -1.4992 H 0 0 0 0 0 0 2.9108 -1.4656 0.8548 H 0 0 0 0 0 0 5.6682 0.3932 2.2974 H 0 0 0 0 0 0 4.1945 -0.5296 2.5646 H 0 0 0 0 0 0 5.1494 -0.7661 1.0798 H 0 0 0 0 0 0 1.1372 4.2118 -0.3779 H 0 0 0 0 0 0 2.7029 4.9981 -0.5375 H 0 0 0 0 0 0 2.1415 3.9365 -1.8231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 39 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03968614 > 32.7752 > 6.92484e-05 > 1 > ZINC03968614-4885 $$$$ ZINC03968645 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.3876 -4.5993 -1.0427 C 0 0 0 0 0 0 4.3516 -3.1903 -0.8654 O 0 0 0 0 0 0 3.1818 -2.6239 -0.4008 C 0 0 0 0 0 0 2.0099 -3.3534 -0.0857 C 0 0 0 0 0 0 0.8675 -2.6853 0.3929 C 0 0 0 0 0 0 0.8814 -1.2871 0.5509 C 0 0 0 0 0 0 2.0333 -0.5368 0.2201 C 0 0 0 0 0 0 3.1845 -1.2233 -0.2388 C 0 0 0 0 0 0 4.3393 -0.5674 -0.5527 O 0 0 0 0 0 0 2.0513 0.9332 0.3930 C 0 0 0 0 0 0 1.1301 1.7582 0.0224 N 0 0 0 0 0 0 0.0984 1.3184 -0.7433 N 0 0 0 0 0 0 -0.9553 2.0613 -1.1114 C 0 0 0 0 0 0 -1.1000 3.2473 -0.8179 O 0 0 0 0 0 0 -1.9462 1.3578 -1.9957 C 0 0 0 0 0 0 -2.2263 -0.0200 -1.8329 C 0 0 0 0 0 0 -3.1653 -0.6587 -2.6659 C 0 0 0 0 0 0 -3.8417 0.0717 -3.6643 C 0 0 0 0 0 0 -3.5811 1.4492 -3.8177 C 0 0 0 0 0 0 -2.6422 2.0873 -2.9841 C 0 0 0 0 0 0 -4.8441 -0.6273 -4.5669 C 0 0 0 0 0 0 -4.1807 -1.5219 -5.4999 N 0 0 0 0 0 0 -3.0660 -1.2757 -6.2801 C 0 0 0 0 0 0 -2.8596 -2.4174 -6.9917 C 0 0 0 0 0 0 -3.8873 -3.3178 -6.6115 C 0 0 0 0 0 0 -4.6875 -2.7640 -5.7099 N 0 0 0 0 0 0 -1.5980 -2.7073 -8.1317 Cl 0 0 0 0 0 0 4.2217 -5.1244 -0.1010 H 0 0 0 0 0 0 3.6496 -4.9285 -1.7755 H 0 0 0 0 0 0 5.3706 -4.8909 -1.4126 H 0 0 0 0 0 0 1.9651 -4.4265 -0.1926 H 0 0 0 0 0 0 -0.0185 -3.2489 0.6492 H 0 0 0 0 0 0 0.0059 -0.7908 0.9462 H 0 0 0 0 0 0 4.9778 -1.2050 -0.8450 H 0 0 0 0 0 0 2.9354 1.3519 0.8754 H 0 0 0 0 0 0 0.1694 0.3706 -1.0771 H 0 0 0 0 0 0 -1.7357 -0.5974 -1.0633 H 0 0 0 0 0 0 -3.3696 -1.7129 -2.5384 H 0 0 0 0 0 0 -4.0992 2.0260 -4.5706 H 0 0 0 0 0 0 -2.4512 3.1456 -3.1014 H 0 0 0 0 0 0 -5.5482 -1.1942 -3.9554 H 0 0 0 0 0 0 -5.4261 0.0984 -5.1359 H 0 0 0 0 0 0 -2.5304 -0.3382 -6.2542 H 0 0 0 0 0 0 -4.0755 -4.3260 -6.9512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 M END > ZINC03968645 > 35.3899 > 6.31794e-05 > 1 > ZINC03968645-4886 $$$$ ZINC03968799 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5511 4.2532 -0.8704 C 0 0 0 0 0 0 -2.8639 3.0038 -0.6028 N 0 0 0 0 0 0 -3.3762 1.7539 -0.3007 C 0 0 0 0 0 0 -2.3065 0.9165 -0.0876 C 0 0 0 0 0 0 -1.1683 1.7221 -0.3722 C 0 0 0 0 0 0 -1.5087 2.9720 -0.6541 N 0 0 0 0 0 0 -2.2624 -0.4275 0.3104 N 0 0 0 0 0 0 -2.5871 -0.7832 1.4936 C 0 0 0 0 0 0 -3.0163 0.0473 2.6487 C 0 0 0 0 0 0 -4.0622 -0.4270 3.4713 C 0 0 0 0 0 0 -4.5215 0.3239 4.5825 C 0 0 0 0 0 0 -3.9042 1.5611 4.8687 C 0 0 0 0 0 0 -2.8530 2.0372 4.0620 C 0 0 0 0 0 0 -2.4078 1.2829 2.9641 C 0 0 0 0 0 0 -2.0272 3.7050 4.4655 Br 0 0 0 0 0 0 -4.3183 2.3092 5.9335 O 0 0 0 0 0 0 -5.5430 -0.0847 5.4149 O 0 0 0 0 0 0 -6.2805 -1.2459 5.0668 C 0 0 0 0 0 0 -4.8202 1.4177 -0.1802 C 0 0 0 0 0 0 -5.6472 2.2622 0.1545 O 0 0 0 0 0 0 -5.1359 0.1561 -0.5048 N 0 0 0 0 0 0 -6.4531 -0.4606 -0.6582 C 0 0 0 0 0 0 -7.5381 0.4174 -1.2048 C 0 0 0 0 0 0 -7.6000 1.3298 -2.2231 C 0 0 0 0 0 0 -8.9328 1.8261 -2.2389 C 0 0 0 0 0 0 -9.5877 1.1763 -1.2318 C 0 0 0 0 0 0 -8.7525 0.3096 -0.5966 O 0 0 0 0 0 0 -4.2994 4.1042 -1.6490 H 0 0 0 0 0 0 -4.0471 4.5983 0.0372 H 0 0 0 0 0 0 -2.8454 5.0166 -1.2001 H 0 0 0 0 0 0 -0.1215 1.4552 -0.3457 H 0 0 0 0 0 0 -2.5817 -1.8559 1.7055 H 0 0 0 0 0 0 -4.5141 -1.3763 3.2277 H 0 0 0 0 0 0 -1.5924 1.6668 2.3697 H 0 0 0 0 0 0 -3.8440 3.1266 5.9862 H 0 0 0 0 0 0 -5.6555 -2.1390 5.0987 H 0 0 0 0 0 0 -7.0889 -1.3848 5.7847 H 0 0 0 0 0 0 -6.7313 -1.1517 4.0778 H 0 0 0 0 0 0 -4.3334 -0.4096 -0.7450 H 0 0 0 0 0 0 -6.3468 -1.3341 -1.3012 H 0 0 0 0 0 0 -6.7557 -0.8380 0.3193 H 0 0 0 0 0 0 -6.7811 1.6128 -2.8678 H 0 0 0 0 0 0 -9.3572 2.5691 -2.8983 H 0 0 0 0 0 0 -10.5972 1.2105 -0.8478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03968799 > 19.3977 > 8.91404e-05 > 1 > ZINC03968799-4887 $$$$ ZINC03968804 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3682 -0.0433 4.9224 C 0 0 0 0 0 0 1.2687 0.3523 3.9354 C 0 0 0 0 0 0 1.6578 1.5577 3.2943 O 0 0 0 0 0 0 0.7943 2.1118 2.3707 C 0 0 0 0 0 0 -0.4452 1.5451 1.9822 C 0 0 0 0 0 0 -1.2682 2.1859 1.0307 C 0 0 0 0 0 0 -0.8374 3.4013 0.4552 C 0 0 0 0 0 0 0.3919 3.9721 0.8325 C 0 0 0 0 0 0 1.1982 3.3259 1.7848 C 0 0 0 0 0 0 2.3913 3.8617 2.1595 O 0 0 0 0 0 0 -2.5396 1.5450 0.6509 C 0 0 0 0 0 0 -3.7730 2.0772 0.4987 C 0 0 0 0 0 0 -4.2021 3.4405 0.8023 C 0 0 0 0 0 0 -3.5246 4.3517 1.2668 O 0 0 0 0 0 0 -5.4909 3.6247 0.5256 N 0 0 0 0 0 0 -6.2475 2.5735 0.0548 C 0 0 0 0 0 0 -7.5111 2.6677 -0.2197 N 0 0 0 0 0 0 -8.1573 3.8977 -0.0290 C 0 0 0 0 0 0 -8.1741 4.7871 -1.1276 C 0 0 0 0 0 0 -8.8140 6.0345 -1.0406 C 0 0 0 0 0 0 -9.4589 6.4042 0.1497 C 0 0 0 0 0 0 -9.4657 5.5230 1.2463 C 0 0 0 0 0 0 -8.8240 4.2590 1.1844 C 0 0 0 0 0 0 -8.8725 3.3711 2.3991 C 0 0 0 0 0 0 -8.0689 2.4677 2.6402 O 0 0 0 0 0 0 -9.8924 3.6746 3.2266 O 0 0 0 0 0 0 -10.0719 2.9219 4.4134 C 0 0 0 0 0 0 -5.1618 1.1466 -0.0667 S 0 0 0 0 0 0 2.1131 -0.9675 5.4411 H 0 0 0 0 0 0 3.3171 -0.1982 4.4085 H 0 0 0 0 0 0 2.5159 0.7328 5.6736 H 0 0 0 0 0 0 0.3278 0.4912 4.4705 H 0 0 0 0 0 0 1.1316 -0.4429 3.2009 H 0 0 0 0 0 0 -0.7887 0.6157 2.4084 H 0 0 0 0 0 0 -1.4468 3.9060 -0.2798 H 0 0 0 0 0 0 0.7148 4.9045 0.3938 H 0 0 0 0 0 0 2.7750 3.2922 2.8126 H 0 0 0 0 0 0 -2.4369 0.5029 0.3865 H 0 0 0 0 0 0 -5.9156 4.5210 0.6964 H 0 0 0 0 0 0 -7.6926 4.5090 -2.0546 H 0 0 0 0 0 0 -8.8150 6.7034 -1.8891 H 0 0 0 0 0 0 -9.9547 7.3618 0.2214 H 0 0 0 0 0 0 -9.9724 5.8412 2.1461 H 0 0 0 0 0 0 -10.2391 1.8687 4.1835 H 0 0 0 0 0 0 -9.1975 3.0024 5.0604 H 0 0 0 0 0 0 -10.9375 3.2928 4.9617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03968804 > 2.4692 > 0.000102452 > 1 > ZINC03968804-4888 $$$$ ZINC03968891 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2865 1.4366 -3.3754 C 0 0 0 0 0 0 0.2599 2.5638 -2.3418 C 0 0 0 0 0 0 1.5420 2.6446 -1.7372 O 0 0 0 0 0 0 1.7458 3.6120 -0.7738 C 0 0 0 0 0 0 0.7594 4.5252 -0.3253 C 0 0 0 0 0 0 1.0651 5.4889 0.6587 C 0 0 0 0 0 0 2.3585 5.5196 1.2234 C 0 0 0 0 0 0 3.3448 4.6170 0.7852 C 0 0 0 0 0 0 3.0339 3.6731 -0.2088 C 0 0 0 0 0 0 3.9744 2.7915 -0.6435 O 0 0 0 0 0 0 0.0076 6.3988 1.1285 C 0 0 0 0 0 0 -0.0412 7.7597 1.1275 C 0 0 0 0 0 0 -1.1904 8.3956 1.7713 C 0 0 0 0 0 0 -2.1793 7.7792 2.3335 N 0 0 0 0 0 0 -1.1488 9.7881 1.7481 N 0 0 0 0 0 0 -0.1092 10.5161 1.1845 C 0 0 0 0 0 0 0.9176 9.9937 0.5935 N 0 0 0 0 0 0 1.0135 8.5994 0.4871 C 0 0 0 0 0 0 1.9529 8.1262 -0.1485 O 0 0 0 0 0 0 -0.4646 12.2605 1.4255 S 0 0 0 0 0 0 -1.9646 11.7663 2.2280 C 0 0 0 0 0 0 -2.1403 10.4961 2.3010 N 0 0 0 0 0 0 -2.9649 12.6978 2.7798 C 0 0 0 0 0 0 -2.4909 13.6917 3.6617 C 0 0 0 0 0 0 -3.3964 14.6082 4.2282 C 0 0 0 0 0 0 -4.7659 14.5305 3.9111 C 0 0 0 0 0 0 -5.2349 13.5414 3.0240 C 0 0 0 0 0 0 -4.3436 12.6135 2.4416 C 0 0 0 0 0 0 -4.9003 11.5833 1.4683 C 0 0 0 0 0 0 -0.6807 1.3360 -3.8679 H 0 0 0 0 0 0 1.0356 1.6291 -4.1437 H 0 0 0 0 0 0 0.5244 0.4819 -2.9059 H 0 0 0 0 0 0 0.0094 3.5058 -2.8325 H 0 0 0 0 0 0 -0.5034 2.3548 -1.5905 H 0 0 0 0 0 0 -0.2416 4.5098 -0.7270 H 0 0 0 0 0 0 2.5994 6.2405 1.9909 H 0 0 0 0 0 0 4.3369 4.6468 1.2107 H 0 0 0 0 0 0 3.5770 2.2474 -1.3100 H 0 0 0 0 0 0 -0.8007 5.8627 1.6065 H 0 0 0 0 0 0 -2.8197 8.4709 2.7039 H 0 0 0 0 0 0 -1.4421 13.7544 3.9157 H 0 0 0 0 0 0 -3.0419 15.3696 4.9082 H 0 0 0 0 0 0 -5.4604 15.2341 4.3480 H 0 0 0 0 0 0 -6.2894 13.5038 2.7904 H 0 0 0 0 0 0 -4.9169 10.5944 1.9271 H 0 0 0 0 0 0 -5.9204 11.8292 1.1718 H 0 0 0 0 0 0 -4.2993 11.5360 0.5597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03968891 > 36.0378 > 9.30399e-05 > 1 > ZINC03968891-4889 $$$$ ZINC03968919 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.5932 -0.2678 -2.7864 C 0 0 0 0 0 0 -7.1252 -0.2941 -2.4034 C 0 0 0 0 0 0 -6.7510 -0.1893 -1.0481 C 0 0 0 0 0 0 -5.3923 -0.2111 -0.6792 C 0 0 0 0 0 0 -4.3842 -0.3302 -1.6659 C 0 0 0 0 0 0 -4.7660 -0.4470 -3.0195 C 0 0 0 0 0 0 -6.1245 -0.4255 -3.3911 C 0 0 0 0 0 0 -6.5397 -0.5646 -5.0624 Cl 0 0 0 0 0 0 -2.9926 -0.3784 -1.3709 N 0 0 0 0 0 0 -2.3426 0.0470 -0.2727 C 0 0 0 0 0 0 -2.8812 0.5755 0.6966 O 0 0 0 0 0 0 -0.8283 -0.1458 -0.2661 C 0 0 0 0 0 0 -0.0724 1.1381 0.1385 C 0 0 1 0 0 0 -0.4605 1.5487 1.0718 H 0 0 0 0 0 0 1.4111 0.8958 0.2993 C 0 0 0 0 0 0 2.2650 1.5141 -0.3852 N 0 0 0 0 0 0 1.6280 2.4454 -1.2808 C 0 0 0 0 0 0 2.1664 3.2498 -2.1062 N 0 0 0 0 0 0 3.6019 3.2180 -2.1556 N 0 0 0 0 0 0 4.2436 4.1771 -1.6026 C 0 0 0 0 0 0 3.7911 5.3388 -0.8259 C 0 0 0 0 0 0 4.4142 6.4889 -0.4220 C 0 0 0 0 0 0 3.4654 7.2330 0.3338 C 0 0 0 0 0 0 2.3239 6.4839 0.3516 C 0 0 0 0 0 0 2.5122 5.3300 -0.3421 O 0 0 0 0 0 0 0.9738 6.6675 0.9535 C 0 0 0 0 0 0 -0.1517 2.4066 -1.1382 S 0 0 0 0 0 0 1.7904 -0.0359 1.2250 O 0 0 0 0 0 0 -8.7939 0.5663 -3.4594 H 0 0 0 0 0 0 -8.8689 -1.1925 -3.2941 H 0 0 0 0 0 0 -9.2342 -0.1579 -1.9116 H 0 0 0 0 0 0 -7.5037 -0.0934 -0.2791 H 0 0 0 0 0 0 -5.1494 -0.1414 0.3709 H 0 0 0 0 0 0 -4.0202 -0.5472 -3.7939 H 0 0 0 0 0 0 -2.4062 -0.7273 -2.1122 H 0 0 0 0 0 0 -0.4757 -0.5012 -1.2350 H 0 0 0 0 0 0 -0.6178 -0.9410 0.4502 H 0 0 0 0 0 0 5.3305 4.1525 -1.7138 H 0 0 0 0 0 0 5.4344 6.7615 -0.6481 H 0 0 0 0 0 0 3.6020 8.1948 0.8068 H 0 0 0 0 0 0 0.8046 5.9409 1.7481 H 0 0 0 0 0 0 0.8665 7.6659 1.3772 H 0 0 0 0 0 0 0.1957 6.5331 0.2018 H 0 0 0 0 0 0 2.7346 -0.0189 1.1725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03968919 > 13_S_27_15_12_14 > -4.35476 > 9.53027e-05 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC03968919-4890 $$$$ ZINC03969072 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.2876 5.3837 0.4145 C 0 0 0 0 0 0 9.1547 3.9037 0.3098 C 0 0 0 0 0 0 10.0501 2.8791 0.1866 C 0 0 0 0 0 0 9.2802 1.6834 0.1341 C 0 0 0 0 0 0 7.9676 2.0574 0.2289 C 0 0 0 0 0 0 7.8838 3.4167 0.3379 O 0 0 0 0 0 0 6.7029 1.3372 0.2358 C 0 0 0 0 0 0 5.5579 1.8757 0.3377 N 0 0 0 0 0 0 4.4931 0.9241 0.3113 N 0 0 0 0 0 0 3.3232 1.3972 0.1459 C 0 0 0 0 0 0 2.1274 0.6032 0.1063 N 0 0 0 0 0 0 1.1071 1.3211 -0.0615 C 0 0 0 0 0 0 1.1925 2.8255 -0.1802 C 0 0 2 0 0 0 0.8447 3.1198 -1.1716 H 0 0 0 0 0 0 2.9576 3.1514 -0.0549 S 0 0 0 0 0 0 0.3920 3.5405 0.9282 C 0 0 0 0 0 0 0.3383 5.0502 0.7139 C 0 0 0 0 0 0 -0.1287 5.4854 -0.3353 O 0 0 0 0 0 0 0.8268 5.8131 1.7082 N 0 0 0 0 0 0 0.9176 7.2293 1.7857 C 0 0 0 0 0 0 1.8548 7.7695 2.6929 C 0 0 0 0 0 0 1.9878 9.1644 2.8369 C 0 0 0 0 0 0 1.1781 10.0320 2.0811 C 0 0 0 0 0 0 0.2323 9.5035 1.1838 C 0 0 0 0 0 0 0.0972 8.1091 1.0377 C 0 0 0 0 0 0 1.3414 11.7392 2.2597 Cl 0 0 0 0 0 0 -0.1398 0.7659 -0.1392 O 0 0 0 0 0 0 8.7411 5.8772 -0.3893 H 0 0 0 0 0 0 8.8873 5.7402 1.3635 H 0 0 0 0 0 0 10.3321 5.6886 0.3508 H 0 0 0 0 0 0 11.1251 2.9773 0.1390 H 0 0 0 0 0 0 9.6402 0.6698 0.0378 H 0 0 0 0 0 0 6.7988 0.2505 0.1432 H 0 0 0 0 0 0 -0.6400 3.1872 0.9271 H 0 0 0 0 0 0 0.7992 3.2975 1.9103 H 0 0 0 0 0 0 1.2494 5.3104 2.4720 H 0 0 0 0 0 0 2.4881 7.1217 3.2812 H 0 0 0 0 0 0 2.7116 9.5720 3.5270 H 0 0 0 0 0 0 -0.3932 10.1689 0.6073 H 0 0 0 0 0 0 -0.6476 7.7383 0.3493 H 0 0 0 0 0 0 0.0295 -0.1616 -0.0670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03969072 > 13_R_15_12_16_14 > -11.6198 > 0.000103612 > 1 > 13_R_15_12_16_14 > 13_R_15_12_16_14 > ZINC03969072-4891 $$$$ ZINC03969077 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.8966 0.8262 -2.0518 C 0 0 0 0 0 0 3.6681 1.6510 -1.7159 C 0 0 0 0 0 0 3.6260 3.0186 -2.0557 C 0 0 0 0 0 0 2.4927 3.7957 -1.7485 C 0 0 0 0 0 0 1.3840 3.2149 -1.0869 C 0 0 0 0 0 0 1.4277 1.8426 -0.7606 C 0 0 0 0 0 0 2.5603 1.0631 -1.0668 C 0 0 0 0 0 0 2.5673 -0.6110 -0.6396 Cl 0 0 0 0 0 0 0.1968 3.9287 -0.7594 N 0 0 0 0 0 0 0.0115 5.2548 -0.6309 C 0 0 0 0 0 0 0.8892 6.1005 -0.7829 O 0 0 0 0 0 0 -1.3985 5.7075 -0.2600 C 0 0 0 0 0 0 -1.4062 6.7275 0.8992 C 0 0 1 0 0 0 -0.7255 7.5568 0.7016 H 0 0 0 0 0 0 -2.7878 7.2874 1.1508 C 0 0 0 0 0 0 -3.3674 7.1575 2.2591 N 0 0 0 0 0 0 -2.5363 6.4414 3.1923 C 0 0 0 0 0 0 -2.7832 6.1307 4.4012 N 0 0 0 0 0 0 -4.0764 6.5256 4.8898 N 0 0 0 0 0 0 -4.1270 7.5326 5.6746 C 0 0 0 0 0 0 -3.0305 8.3455 6.2683 C 0 0 0 0 0 0 -3.2109 9.7409 6.3971 C 0 0 0 0 0 0 -2.2065 10.5485 6.9668 C 0 0 0 0 0 0 -1.0099 9.9660 7.4244 C 0 0 0 0 0 0 -0.8224 8.5755 7.3161 C 0 0 0 0 0 0 -1.8288 7.7713 6.7460 C 0 0 0 0 0 0 -0.9696 5.9718 2.4756 S 0 0 0 0 0 0 -3.3899 7.9420 0.1127 O 0 0 0 0 0 0 5.3313 0.4073 -1.1437 H 0 0 0 0 0 0 4.6307 0.0034 -2.7161 H 0 0 0 0 0 0 5.6604 1.4268 -2.5460 H 0 0 0 0 0 0 4.4625 3.4833 -2.5571 H 0 0 0 0 0 0 2.4963 4.8362 -2.0381 H 0 0 0 0 0 0 0.5944 1.3694 -0.2630 H 0 0 0 0 0 0 -0.6026 3.3571 -0.5377 H 0 0 0 0 0 0 -1.8263 6.1608 -1.1551 H 0 0 0 0 0 0 -2.0301 4.8531 -0.0140 H 0 0 0 0 0 0 -5.1237 7.8803 5.9588 H 0 0 0 0 0 0 -4.1240 10.2018 6.0479 H 0 0 0 0 0 0 -2.3545 11.6154 7.0522 H 0 0 0 0 0 0 -0.2386 10.5838 7.8617 H 0 0 0 0 0 0 0.0915 8.1227 7.6727 H 0 0 0 0 0 0 -1.6780 6.7030 6.6816 H 0 0 0 0 0 0 -4.2187 8.2122 0.4794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03969077 > 13_S_27_15_12_14 > -0.284021 > 9.92363e-05 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC03969077-4892 $$$$ ZINC03969092 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.5039 2.7741 1.6525 C 0 0 0 0 0 0 0.0391 2.7125 2.0521 C 0 0 0 0 0 0 -0.2975 2.9606 3.3983 C 0 0 0 0 0 0 -1.6354 2.8983 3.8199 C 0 0 0 0 0 0 -2.6486 2.5862 2.8986 C 0 0 0 0 0 0 -2.3351 2.3481 1.5394 C 0 0 0 0 0 0 -0.9815 2.4099 1.1118 C 0 0 0 0 0 0 -0.6380 2.1480 -0.3523 C 0 0 0 0 0 0 -3.3293 1.9878 0.5864 N 0 0 0 0 0 0 -4.6496 2.2428 0.5946 C 0 0 0 0 0 0 -5.2323 2.8903 1.4610 O 0 0 0 0 0 0 -5.4474 1.6998 -0.5882 C 0 0 0 0 0 0 -6.7573 1.0092 -0.1513 C 0 0 1 0 0 0 -7.3455 1.6539 0.5034 H 0 0 0 0 0 0 -7.6113 0.6165 -1.3354 C 0 0 0 0 0 0 -7.9377 -0.5779 -1.5546 N 0 0 0 0 0 0 -7.4033 -1.4500 -0.5406 C 0 0 0 0 0 0 -7.5312 -2.7112 -0.4290 N 0 0 0 0 0 0 -8.2888 -3.3512 -1.4699 N 0 0 0 0 0 0 -9.4805 -3.7176 -1.1906 C 0 0 0 0 0 0 -10.2212 -3.6797 0.1000 C 0 0 0 0 0 0 -11.5962 -3.3555 0.0862 C 0 0 0 0 0 0 -12.3415 -3.3219 1.2816 C 0 0 0 0 0 0 -11.7196 -3.6227 2.5078 C 0 0 0 0 0 0 -10.3541 -3.9617 2.5351 C 0 0 0 0 0 0 -9.6122 -3.9944 1.3379 C 0 0 0 0 0 0 -6.4572 -0.5591 0.6838 S 0 0 0 0 0 0 -8.0139 1.6216 -2.1700 O 0 0 0 0 0 0 1.6818 3.6170 0.9843 H 0 0 0 0 0 0 2.1494 2.8985 2.5224 H 0 0 0 0 0 0 1.8054 1.8550 1.1495 H 0 0 0 0 0 0 0.4708 3.1960 4.1209 H 0 0 0 0 0 0 -1.8871 3.0820 4.8541 H 0 0 0 0 0 0 -3.6636 2.5241 3.2615 H 0 0 0 0 0 0 -0.6644 1.0777 -0.5569 H 0 0 0 0 0 0 0.3463 2.5183 -0.6321 H 0 0 0 0 0 0 -1.3462 2.6472 -1.0139 H 0 0 0 0 0 0 -2.9782 1.5175 -0.2308 H 0 0 0 0 0 0 -5.6734 2.5518 -1.2305 H 0 0 0 0 0 0 -4.8419 1.0144 -1.1825 H 0 0 0 0 0 0 -10.0762 -4.1127 -2.0177 H 0 0 0 0 0 0 -12.0861 -3.1201 -0.8479 H 0 0 0 0 0 0 -13.3906 -3.0647 1.2575 H 0 0 0 0 0 0 -12.2895 -3.5973 3.4256 H 0 0 0 0 0 0 -9.8738 -4.2004 3.4731 H 0 0 0 0 0 0 -8.5677 -4.2698 1.3712 H 0 0 0 0 0 0 -8.5325 1.1690 -2.8183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03969092 > 13_S_27_15_12_14 > -4.47356 > 6.75609e-05 > 1 > 13_S_27_15_12_14 > 13_S_27_15_12_14 > ZINC03969092-4893 $$$$ ZINC03969111 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0392 6.8692 4.5990 C 0 0 0 0 0 0 1.1991 7.1449 3.8260 O 0 0 0 0 0 0 1.7650 6.1085 3.1109 C 0 0 0 0 0 0 1.2618 4.7861 3.0856 C 0 0 0 0 0 0 1.9181 3.7955 2.3334 C 0 0 0 0 0 0 3.0721 4.1134 1.5959 C 0 0 0 0 0 0 3.5776 5.4343 1.5831 C 0 0 0 0 0 0 2.9200 6.4180 2.3637 C 0 0 0 0 0 0 3.3641 7.7066 2.4236 O 0 0 0 0 0 0 4.7933 5.7839 0.8101 C 0 0 0 0 0 0 5.0965 5.3861 -0.3804 N 0 0 0 0 0 0 4.1974 4.6773 -1.1080 N 0 0 0 0 0 0 4.4380 4.0907 -2.2890 C 0 0 0 0 0 0 5.5091 4.1796 -2.8886 O 0 0 0 0 0 0 3.2739 3.2750 -2.8707 C 0 0 1 0 0 0 2.7846 3.8863 -3.6304 H 0 0 0 0 0 0 3.7508 1.9490 -3.4962 C 0 0 0 0 0 0 2.6399 1.2575 -4.0601 O 0 0 0 0 0 0 1.5373 1.1858 -3.2410 C 0 0 0 0 0 0 0.5349 0.2410 -3.5315 C 0 0 0 0 0 0 -0.5968 0.1244 -2.6989 C 0 0 0 0 0 0 -1.5959 -0.8293 -2.9838 C 0 0 0 0 0 0 -2.7208 -0.9459 -2.1440 C 0 0 0 0 0 0 -2.8502 -0.1110 -1.0170 C 0 0 0 0 0 0 -1.8557 0.8439 -0.7281 C 0 0 0 0 0 0 -0.7285 0.9660 -1.5667 C 0 0 0 0 0 0 0.2671 1.9228 -1.2849 C 0 0 0 0 0 0 1.3925 2.0456 -2.1217 C 0 0 0 0 0 0 2.3382 2.9976 -1.8216 O 0 0 0 0 0 0 1.3042 2.1846 2.3152 Cl 0 0 0 0 0 0 -0.2819 7.7799 5.1047 H 0 0 0 0 0 0 -0.7877 6.5324 3.9721 H 0 0 0 0 0 0 0.2394 6.1202 5.3665 H 0 0 0 0 0 0 0.3802 4.5028 3.6393 H 0 0 0 0 0 0 3.5732 3.3272 1.0492 H 0 0 0 0 0 0 2.7864 8.2068 2.9860 H 0 0 0 0 0 0 5.4966 6.4577 1.3013 H 0 0 0 0 0 0 3.2844 4.5441 -0.6978 H 0 0 0 0 0 0 4.2373 1.3175 -2.7510 H 0 0 0 0 0 0 4.4789 2.1316 -4.2875 H 0 0 0 0 0 0 0.6485 -0.4018 -4.3917 H 0 0 0 0 0 0 -1.5036 -1.4755 -3.8447 H 0 0 0 0 0 0 -3.4842 -1.6781 -2.3642 H 0 0 0 0 0 0 -3.7128 -0.2035 -0.3731 H 0 0 0 0 0 0 -1.9622 1.4792 0.1391 H 0 0 0 0 0 0 0.1692 2.5706 -0.4271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03969111 > 15_R_29_13_17_16 > 29.0213 > 0.000136447 > 1 > 15_R_29_13_17_16 > 15_R_29_13_17_16 > ZINC03969111-4894 $$$$ ZINC03969112 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.8873 -0.8089 5.8051 C 0 0 0 0 0 0 -10.8567 -0.7146 4.3876 O 0 0 0 0 0 0 -9.8564 0.0396 3.8079 C 0 0 0 0 0 0 -8.8530 0.7279 4.5305 C 0 0 0 0 0 0 -7.8821 1.4812 3.8467 C 0 0 0 0 0 0 -7.8966 1.5491 2.4426 C 0 0 0 0 0 0 -8.8704 0.8446 1.6974 C 0 0 0 0 0 0 -9.8579 0.1088 2.3996 C 0 0 0 0 0 0 -10.8465 -0.5724 1.7515 O 0 0 0 0 0 0 -8.8917 0.8983 0.2160 C 0 0 0 0 0 0 -7.8747 0.8275 -0.5768 N 0 0 0 0 0 0 -6.6415 0.5685 -0.0748 N 0 0 0 0 0 0 -5.5051 0.5019 -0.7823 C 0 0 0 0 0 0 -5.4521 0.6299 -2.0048 O 0 0 0 0 0 0 -4.2273 0.2627 0.0337 C 0 0 2 0 0 0 -3.5750 1.1257 -0.1087 H 0 0 0 0 0 0 -3.4984 -1.0204 -0.4080 C 0 0 0 0 0 0 -2.2921 -1.1711 0.3364 O 0 0 0 0 0 0 -2.4177 -0.9507 1.6890 C 0 0 0 0 0 0 -1.3873 -1.3817 2.5462 C 0 0 0 0 0 0 -1.4879 -1.1820 3.9383 C 0 0 0 0 0 0 -0.4582 -1.6189 4.7971 C 0 0 0 0 0 0 -0.5649 -1.4175 6.1872 C 0 0 0 0 0 0 -1.7001 -0.7788 6.7231 C 0 0 0 0 0 0 -2.7318 -0.3403 5.8701 C 0 0 0 0 0 0 -2.6303 -0.5403 4.4778 C 0 0 0 0 0 0 -3.6581 -0.1009 3.6197 C 0 0 0 0 0 0 -3.5527 -0.2920 2.2290 C 0 0 0 0 0 0 -4.5678 0.1620 1.4212 O 0 0 0 0 0 0 -6.6668 2.3233 4.7336 Cl 0 0 0 0 0 0 -9.9791 -1.2716 6.1942 H 0 0 0 0 0 0 -11.0212 0.1700 6.2677 H 0 0 0 0 0 0 -11.7288 -1.4327 6.1068 H 0 0 0 0 0 0 -8.8094 0.7012 5.6083 H 0 0 0 0 0 0 -7.1568 2.1583 1.9431 H 0 0 0 0 0 0 -11.3930 -1.0083 2.3930 H 0 0 0 0 0 0 -9.8752 0.9914 -0.2466 H 0 0 0 0 0 0 -6.5772 0.4163 0.9216 H 0 0 0 0 0 0 -4.1301 -1.8981 -0.2620 H 0 0 0 0 0 0 -3.2480 -0.9777 -1.4687 H 0 0 0 0 0 0 -0.5223 -1.8731 2.1263 H 0 0 0 0 0 0 0.4165 -2.1091 4.3948 H 0 0 0 0 0 0 0.2261 -1.7526 6.8426 H 0 0 0 0 0 0 -1.7791 -0.6236 7.7894 H 0 0 0 0 0 0 -3.5978 0.1513 6.2893 H 0 0 0 0 0 0 -4.5270 0.3959 4.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03969112 > 15_S_29_13_17_16 > 29.2588 > 0.000102354 > 1 > 15_S_29_13_17_16 > 15_S_29_13_17_16 > ZINC03969112-4895 $$$$ ZINC03969146 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1776 5.3630 -2.5287 C 0 0 0 0 0 0 -1.7783 5.8174 -1.3245 O 0 0 0 0 0 0 -1.4504 5.1784 -0.1494 C 0 0 0 0 0 0 -0.5171 4.1195 -0.0526 C 0 0 0 0 0 0 -0.2545 3.5179 1.1916 C 0 0 0 0 0 0 -0.9096 3.9665 2.3555 C 0 0 0 0 0 0 -1.8297 5.0422 2.2814 C 0 0 0 0 0 0 -2.0978 5.6231 1.0194 C 0 0 0 0 0 0 -2.5250 5.5187 3.5014 C 0 0 0 0 0 0 -2.7042 6.7466 3.8589 N 0 0 0 0 0 0 -2.1376 7.7443 3.1337 N 0 0 0 0 0 0 -2.1822 9.0513 3.4129 C 0 0 0 0 0 0 -2.7402 9.5553 4.3888 O 0 0 0 0 0 0 -1.4223 9.8692 2.4089 C 0 0 0 0 0 0 -1.0837 11.2304 2.6543 C 0 0 0 0 0 0 -0.3763 11.5985 1.5442 C 0 0 0 0 0 0 -0.3210 10.5020 0.7075 N 0 0 0 0 0 0 -0.9799 9.4455 1.2302 N 0 0 0 0 0 0 0.3061 10.3829 -0.5984 C 0 0 0 0 0 0 1.4121 9.3376 -0.6012 C 0 0 0 0 0 0 2.7614 9.7201 -0.4419 C 0 0 0 0 0 0 3.7767 8.7425 -0.4357 C 0 0 0 0 0 0 3.4481 7.3813 -0.5857 C 0 0 0 0 0 0 2.1038 6.9963 -0.7448 C 0 0 0 0 0 0 1.0893 7.9724 -0.7559 C 0 0 0 0 0 0 4.6899 6.1846 -0.5723 Cl 0 0 0 0 0 0 -0.6319 3.3504 3.5442 O 0 0 0 0 0 0 -1.5529 5.9558 -3.3628 H 0 0 0 0 0 0 -1.4242 4.3194 -2.7287 H 0 0 0 0 0 0 -0.0936 5.4806 -2.5041 H 0 0 0 0 0 0 0.0056 3.7445 -0.9191 H 0 0 0 0 0 0 0.4551 2.7052 1.2396 H 0 0 0 0 0 0 -2.8242 6.4186 0.9333 H 0 0 0 0 0 0 -2.9039 4.7454 4.1705 H 0 0 0 0 0 0 -1.6089 7.4839 2.3118 H 0 0 0 0 0 0 -1.3228 11.8243 3.5245 H 0 0 0 0 0 0 0.0889 12.5384 1.2853 H 0 0 0 0 0 0 -0.4594 10.1156 -1.3281 H 0 0 0 0 0 0 0.7028 11.3542 -0.8952 H 0 0 0 0 0 0 3.0234 10.7606 -0.3173 H 0 0 0 0 0 0 4.8091 9.0342 -0.3108 H 0 0 0 0 0 0 1.8510 5.9522 -0.8507 H 0 0 0 0 0 0 0.0560 7.6741 -0.8620 H 0 0 0 0 0 0 0.0360 2.6843 3.4921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03969146 > 38.5982 > 0.000150587 > 1 > ZINC03969146-4896 $$$$ ZINC03969225 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 10.4760 -1.3924 -2.8543 C 0 0 0 0 0 0 9.1155 -0.8350 -2.4788 C 0 0 0 0 0 0 8.7637 -0.6968 -1.1205 C 0 0 0 0 0 0 7.5041 -0.1822 -0.7584 C 0 0 0 0 0 0 6.5716 0.1952 -1.7543 C 0 0 0 0 0 0 6.9347 0.0658 -3.1119 C 0 0 0 0 0 0 8.1941 -0.4486 -3.4767 C 0 0 0 0 0 0 8.5879 -0.5939 -5.1527 Cl 0 0 0 0 0 0 5.2880 0.7399 -1.4684 N 0 0 0 0 0 0 4.5615 0.6534 -0.3395 C 0 0 0 0 0 0 4.9134 0.0541 0.6732 O 0 0 0 0 0 0 3.2041 1.3518 -0.3538 C 0 0 0 0 0 0 2.0659 0.4389 0.1507 C 0 0 1 0 0 0 2.3136 -0.0067 1.1152 H 0 0 0 0 0 0 0.7588 1.1862 0.2863 C 0 0 0 0 0 0 -0.2706 0.8490 -0.3517 N 0 0 0 0 0 0 -0.0113 -0.3076 -1.1704 C 0 0 0 0 0 0 -0.8092 -0.9327 -1.9388 N 0 0 0 0 0 0 -2.1412 -0.4010 -2.0088 N 0 0 0 0 0 0 -3.0792 -1.0479 -1.4276 C 0 0 0 0 0 0 -3.0706 -2.2672 -0.6081 C 0 0 0 0 0 0 -4.0710 -3.0811 -0.1467 C 0 0 0 0 0 0 -3.4541 -4.1067 0.6234 C 0 0 0 0 0 0 -2.1151 -3.8454 0.5878 C 0 0 0 0 0 0 -1.8674 -2.7296 -0.1489 O 0 0 0 0 0 0 1.6758 -0.8739 -1.0199 S 0 0 0 0 0 0 0.7423 2.2576 1.1352 O 0 0 0 0 0 0 10.3624 -2.2958 -3.4542 H 0 0 0 0 0 0 11.0372 -0.6615 -3.4372 H 0 0 0 0 0 0 11.0638 -1.6447 -1.9716 H 0 0 0 0 0 0 9.4584 -0.9827 -0.3441 H 0 0 0 0 0 0 7.2797 -0.0806 0.2932 H 0 0 0 0 0 0 6.2477 0.3528 -3.8940 H 0 0 0 0 0 0 4.8360 1.2065 -2.2384 H 0 0 0 0 0 0 2.9704 1.7307 -1.3494 H 0 0 0 0 0 0 3.2950 2.2237 0.2952 H 0 0 0 0 0 0 -4.0858 -0.6397 -1.5480 H 0 0 0 0 0 0 -5.1248 -2.9516 -0.3447 H 0 0 0 0 0 0 -3.9284 -4.9296 1.1386 H 0 0 0 0 0 0 -1.2421 -4.3230 1.0095 H 0 0 0 0 0 0 -0.1514 2.5621 1.0801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03969225 > 13_S_26_15_12_14 > 0.0769484 > 4.84813e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03969225-4897 $$$$ ZINC03969226 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4476 1.5781 -0.3318 C 0 0 0 0 0 0 -1.3083 2.5760 -0.2370 C 0 0 0 0 0 0 -0.1083 2.3404 -0.9385 C 0 0 0 0 0 0 0.9545 3.2601 -0.8579 C 0 0 0 0 0 0 0.8310 4.4327 -0.0834 C 0 0 0 0 0 0 -0.3713 4.6603 0.6295 C 0 0 0 0 0 0 -1.4358 3.7412 0.5516 C 0 0 0 0 0 0 -2.8868 4.0556 1.4359 Cl 0 0 0 0 0 0 1.9543 5.3046 -0.0369 N 0 0 0 0 0 0 1.9981 6.6101 0.2833 C 0 0 0 0 0 0 1.0206 7.2842 0.5964 O 0 0 0 0 0 0 3.3709 7.2749 0.2320 C 0 0 0 0 0 0 3.3718 8.5489 -0.6393 C 0 0 1 0 0 0 2.5708 9.2293 -0.3466 H 0 0 0 0 0 0 4.6879 9.2876 -0.5611 C 0 0 0 0 0 0 5.4009 9.4949 -1.5768 N 0 0 0 0 0 0 4.7883 8.9637 -2.7621 C 0 0 0 0 0 0 5.2921 9.0362 -3.9294 N 0 0 0 0 0 0 4.5414 8.4378 -4.9960 N 0 0 0 0 0 0 4.1546 9.2081 -5.9402 C 0 0 0 0 0 0 4.2302 10.6653 -6.0872 C 0 0 0 0 0 0 4.2194 11.4995 -7.1730 C 0 0 0 0 0 0 4.2801 12.8311 -6.6741 C 0 0 0 0 0 0 4.3080 12.7195 -5.3139 C 0 0 0 0 0 0 4.2641 11.4122 -4.9419 O 0 0 0 0 0 0 3.2117 8.1718 -2.3917 S 0 0 0 0 0 0 5.0802 9.7215 0.6746 O 0 0 0 0 0 0 -3.3399 2.0599 -0.7327 H 0 0 0 0 0 0 -2.1952 0.7399 -0.9814 H 0 0 0 0 0 0 -2.6866 1.1816 0.6555 H 0 0 0 0 0 0 0.0036 1.4522 -1.5434 H 0 0 0 0 0 0 1.8629 3.0569 -1.4067 H 0 0 0 0 0 0 -0.5005 5.5325 1.2523 H 0 0 0 0 0 0 2.8251 4.9047 -0.3476 H 0 0 0 0 0 0 3.6342 7.5286 1.2597 H 0 0 0 0 0 0 4.1314 6.5760 -0.1179 H 0 0 0 0 0 0 3.6809 8.7243 -6.7982 H 0 0 0 0 0 0 4.1785 11.1847 -8.2054 H 0 0 0 0 0 0 4.2991 13.7531 -7.2371 H 0 0 0 0 0 0 4.3534 13.4285 -4.4994 H 0 0 0 0 0 0 5.8977 10.1636 0.4997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03969226 > 13_S_26_15_12_14 > 2.3725 > 0.00015452 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03969226-4898 $$$$ ZINC03969278 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5374 0.5514 1.2608 C 0 0 0 0 0 0 0.4222 1.6007 0.1638 C 0 0 0 0 0 0 1.3777 1.9199 -0.6501 N 0 0 0 0 0 0 2.5904 1.2541 -0.4572 N 0 0 2 0 0 0 3.9469 2.1525 0.1016 S 0 0 0 0 0 0 5.0030 1.1763 0.4040 O 0 0 0 0 0 0 4.1770 3.2369 -0.8636 O 0 0 0 0 0 0 3.3529 2.8623 1.6375 C 0 0 0 0 0 0 2.6789 4.0999 1.6197 C 0 0 0 0 0 0 2.1838 4.6423 2.8230 C 0 0 0 0 0 0 2.3697 3.9494 4.0363 C 0 0 0 0 0 0 3.0522 2.7160 4.0509 C 0 0 0 0 0 0 3.5463 2.1690 2.8489 C 0 0 0 0 0 0 1.6938 4.6764 5.6577 Br 0 0 0 0 0 0 -0.8638 2.3314 0.0286 C 0 0 0 0 0 0 -2.0676 1.7989 0.5482 C 0 0 0 0 0 0 -3.2825 2.5015 0.4265 C 0 0 0 0 0 0 -3.3247 3.7591 -0.2085 C 0 0 0 0 0 0 -2.1306 4.2920 -0.7459 C 0 0 0 0 0 0 -0.9183 3.5863 -0.6251 C 0 0 0 0 0 0 -4.5876 4.4037 -0.3082 N 0 0 0 0 0 0 -4.8598 5.7072 -0.4909 C 0 0 0 0 0 0 -4.0055 6.5870 -0.5795 O 0 0 0 0 0 0 -6.3220 6.0092 -0.5553 C 0 0 0 0 0 0 -6.7612 7.1478 -1.4541 C 0 0 0 0 0 0 -6.7919 7.3196 0.0440 C 0 0 0 0 0 0 0.2864 0.9908 2.2263 H 0 0 0 0 0 0 -0.1497 -0.2736 1.0774 H 0 0 0 0 0 0 1.5235 0.1045 1.3728 H 0 0 0 0 0 0 2.8621 0.7625 -1.3073 H 0 0 0 0 0 0 2.5359 4.6149 0.6803 H 0 0 0 0 0 0 1.6590 5.5867 2.8169 H 0 0 0 0 0 0 3.1935 2.1917 4.9848 H 0 0 0 0 0 0 4.0673 1.2224 2.8461 H 0 0 0 0 0 0 -2.0832 0.8421 1.0466 H 0 0 0 0 0 0 -4.1814 2.0648 0.8363 H 0 0 0 0 0 0 -2.1201 5.2405 -1.2625 H 0 0 0 0 0 0 -0.0247 4.0288 -1.0420 H 0 0 0 0 0 0 -5.3924 3.8147 -0.1730 H 0 0 0 0 0 0 -7.0025 5.1635 -0.4742 H 0 0 0 0 0 0 -5.9966 7.6957 -2.0035 H 0 0 0 0 0 0 -7.7076 7.0298 -1.9773 H 0 0 0 0 0 0 -7.7594 7.3190 0.5414 H 0 0 0 0 0 0 -6.0475 7.9810 0.4855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03969278 > 13.0209 > 8.46941e-05 > 1 > 4_R_5_3_30 > 4_R_5_3_30 > ZINC03969278-4899 $$$$ ZINC03969501 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.1236 11.8810 -2.1925 C 0 0 0 0 0 0 -1.1931 11.6865 -1.2788 O 0 0 0 0 0 0 -1.8052 10.4527 -1.2510 C 0 0 0 0 0 0 -2.8350 10.2719 -0.3079 C 0 0 0 0 0 0 -3.5137 9.0424 -0.2070 C 0 0 0 0 0 0 -3.1721 7.9641 -1.0477 C 0 0 0 0 0 0 -2.1496 8.1453 -2.0033 C 0 0 0 0 0 0 -1.4677 9.3735 -2.1037 C 0 0 0 0 0 0 -3.9186 6.7008 -0.9175 C 0 0 0 0 0 0 -3.4807 5.4214 -0.8741 C 0 0 0 0 0 0 -2.1003 4.9427 -0.8343 C 0 0 0 0 0 0 -1.1063 5.6703 -0.8304 O 0 0 0 0 0 0 -2.0150 3.5910 -0.7666 N 0 0 0 0 0 0 -3.2244 2.9080 -0.5416 C 0 0 0 0 0 0 -3.3845 1.6754 -0.1549 N 0 0 0 0 0 0 -2.3308 0.8798 0.3007 C 0 0 0 0 0 0 -2.0000 -0.2994 -0.3986 C 0 0 0 0 0 0 -0.9498 -1.1221 0.0514 C 0 0 0 0 0 0 -0.2391 -0.7846 1.2176 C 0 0 0 0 0 0 -0.5839 0.3741 1.9401 C 0 0 0 0 0 0 -1.6316 1.1988 1.4877 C 0 0 0 0 0 0 0.7743 -1.5895 1.6453 O 0 0 0 0 0 0 -4.5723 4.0540 -0.8315 S 0 0 0 0 0 0 -0.8017 2.9491 -1.1836 C 0 0 0 0 0 0 -0.7964 2.1181 -2.3294 C 0 0 0 0 0 0 0.3863 1.4710 -2.7337 C 0 0 0 0 0 0 1.5738 1.6473 -2.0014 C 0 0 0 0 0 0 1.5820 2.4778 -0.8642 C 0 0 0 0 0 0 0.4008 3.1280 -0.4588 C 0 0 0 0 0 0 2.7104 1.0118 -2.4035 O 0 0 0 0 0 0 -0.4567 11.7689 -3.2251 H 0 0 0 0 0 0 0.2660 12.8926 -2.0802 H 0 0 0 0 0 0 0.6968 11.1884 -1.9993 H 0 0 0 0 0 0 -3.1037 11.0877 0.3467 H 0 0 0 0 0 0 -4.2976 8.9311 0.5276 H 0 0 0 0 0 0 -1.8760 7.3390 -2.6677 H 0 0 0 0 0 0 -0.6880 9.4589 -2.8443 H 0 0 0 0 0 0 -4.9903 6.8357 -0.9310 H 0 0 0 0 0 0 -2.5400 -0.5707 -1.2935 H 0 0 0 0 0 0 -0.6898 -2.0141 -0.4992 H 0 0 0 0 0 0 -0.0546 0.6404 2.8424 H 0 0 0 0 0 0 -1.8906 2.0806 2.0545 H 0 0 0 0 0 0 1.1811 -1.2953 2.4446 H 0 0 0 0 0 0 -1.6987 1.9619 -2.9020 H 0 0 0 0 0 0 0.3826 0.8326 -3.6050 H 0 0 0 0 0 0 2.4874 2.6264 -0.2954 H 0 0 0 0 0 0 0.4204 3.7645 0.4141 H 0 0 0 0 0 0 3.4417 1.1427 -1.8210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03969501 > 41.1448 > 4.2604e-05 > 1 > ZINC03969501-4900 $$$$ ZINC03969566 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1927 -0.7184 0.4791 C 0 0 0 0 0 0 0.1420 -0.3030 -0.1042 C 0 0 0 0 0 0 1.1602 0.1885 0.7377 C 0 0 0 0 0 0 2.3999 0.5774 0.1954 C 0 0 0 0 0 0 2.6269 0.4892 -1.1950 C 0 0 0 0 0 0 1.6117 -0.0165 -2.0334 C 0 0 0 0 0 0 0.3720 -0.4061 -1.4912 C 0 0 0 0 0 0 3.8509 0.8852 -1.7421 N 0 0 0 0 0 0 4.0564 2.1354 -2.0164 C 0 0 0 0 0 0 3.0534 3.0876 -1.7892 N 0 0 0 0 0 0 3.1607 4.4175 -1.6624 C 0 0 0 0 0 0 2.1757 5.0948 -1.3898 O 0 0 0 0 0 0 4.5088 5.0998 -1.8454 C 0 0 0 0 0 0 5.2289 4.5167 -3.0629 C 0 0 2 0 0 0 4.5521 4.5465 -3.9187 H 0 0 0 0 0 0 5.6097 2.7682 -2.7508 S 0 0 0 0 0 0 6.4396 5.3728 -3.4620 C 0 0 0 0 0 0 6.2986 6.5890 -3.5633 O 0 0 0 0 0 0 7.5948 4.7257 -3.6898 N 0 0 0 0 0 0 8.8781 5.2069 -4.0597 C 0 0 0 0 0 0 9.1779 6.5631 -4.3342 C 0 0 0 0 0 0 10.4846 6.9389 -4.6955 C 0 0 0 0 0 0 11.4968 5.9673 -4.7863 C 0 0 0 0 0 0 11.2042 4.6173 -4.5166 C 0 0 0 0 0 0 9.8918 4.2260 -4.1515 C 0 0 0 0 0 0 9.5259 2.9231 -3.8730 O 0 0 0 0 0 0 10.5232 1.9146 -3.9470 C 0 0 0 0 0 0 -1.8728 0.1332 0.5059 H 0 0 0 0 0 0 -1.6515 -1.5065 -0.1188 H 0 0 0 0 0 0 -1.0731 -1.0953 1.4953 H 0 0 0 0 0 0 0.9966 0.2674 1.8028 H 0 0 0 0 0 0 3.1752 0.9475 0.8509 H 0 0 0 0 0 0 1.7799 -0.1053 -3.0971 H 0 0 0 0 0 0 -0.3992 -0.7866 -2.1452 H 0 0 0 0 0 0 2.1360 2.7227 -1.5789 H 0 0 0 0 0 0 4.3344 6.1704 -1.9680 H 0 0 0 0 0 0 5.1039 4.9807 -0.9396 H 0 0 0 0 0 0 7.5683 3.7236 -3.5584 H 0 0 0 0 0 0 8.4275 7.3361 -4.2772 H 0 0 0 0 0 0 10.7074 7.9756 -4.9033 H 0 0 0 0 0 0 12.4998 6.2580 -5.0640 H 0 0 0 0 0 0 12.0069 3.9010 -4.5977 H 0 0 0 0 0 0 10.0794 0.9509 -3.6972 H 0 0 0 0 0 0 10.9366 1.8354 -4.9534 H 0 0 0 0 0 0 11.3306 2.0989 -3.2370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03969566 > 14_S_16_17_13_15 > -32.9962 > 7.92905e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC03969566-4901 $$$$ ZINC03969653 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9312 1.0922 2.7570 C 0 0 0 0 0 0 0.6293 -0.3536 3.1053 C 0 0 0 0 0 0 -0.0048 -0.6601 4.3271 C 0 0 0 0 0 0 -0.2848 -1.9967 4.6640 C 0 0 0 0 0 0 0.0746 -3.0338 3.7843 C 0 0 0 0 0 0 0.7128 -2.7409 2.5612 C 0 0 0 0 0 0 0.9780 -1.3945 2.2142 C 0 0 0 0 0 0 1.5951 -1.0829 1.0314 O 0 0 0 0 0 0 0.7378 -1.1424 -0.1128 C 0 0 0 0 0 0 1.1272 -0.0385 -1.0983 C 0 0 0 0 0 0 0.6586 -0.0236 -2.2349 O 0 0 0 0 0 0 1.9877 0.8745 -0.6317 N 0 0 0 0 0 0 2.4222 1.9737 -1.2940 N 0 0 0 0 0 0 3.2654 2.7515 -0.7067 C 0 0 0 0 0 0 3.9226 2.4671 0.5828 C 0 0 0 0 0 0 4.5106 1.2945 0.9800 C 0 0 0 0 0 0 4.9581 1.4824 2.2641 N 0 0 0 0 0 0 5.4326 0.7923 2.8343 H 0 0 0 0 0 0 4.7039 2.7224 2.7164 N 0 0 0 0 0 0 4.1048 3.3403 1.7037 C 0 0 0 0 0 0 3.6957 4.7387 1.8744 C 0 0 0 0 0 0 3.9600 5.7000 0.8741 C 0 0 0 0 0 0 3.5491 7.0372 1.0420 C 0 0 0 0 0 0 2.8727 7.4245 2.2145 C 0 0 0 0 0 0 2.6125 6.4750 3.2209 C 0 0 0 0 0 0 3.0244 5.1386 3.0507 C 0 0 0 0 0 0 1.1152 -3.8797 1.6425 C 0 0 0 0 0 0 -1.1411 -2.4026 6.3129 Br 0 0 0 0 0 0 0.4394 1.3729 1.8256 H 0 0 0 0 0 0 0.5864 1.7728 3.5359 H 0 0 0 0 0 0 2.0048 1.2359 2.6414 H 0 0 0 0 0 0 -0.2806 0.1252 5.0154 H 0 0 0 0 0 0 -0.1394 -4.0560 4.0599 H 0 0 0 0 0 0 -0.3129 -1.0114 0.1540 H 0 0 0 0 0 0 0.8377 -2.1098 -0.6046 H 0 0 0 0 0 0 2.3119 0.7676 0.3191 H 0 0 0 0 0 0 3.5088 3.6948 -1.1953 H 0 0 0 0 0 0 4.6357 0.3541 0.4611 H 0 0 0 0 0 0 4.4932 5.4189 -0.0215 H 0 0 0 0 0 0 3.7570 7.7674 0.2732 H 0 0 0 0 0 0 2.5590 8.4503 2.3448 H 0 0 0 0 0 0 2.0998 6.7710 4.1247 H 0 0 0 0 0 0 2.8279 4.4121 3.8264 H 0 0 0 0 0 0 2.0548 -3.6587 1.1354 H 0 0 0 0 0 0 1.2514 -4.8056 2.2020 H 0 0 0 0 0 0 0.3455 -4.0476 0.8891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03969653 > 21.7223 > 0.000145903 > 1 > ZINC03969653-4902 $$$$ ZINC03969670 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3238 13.5807 -0.6722 C 0 0 0 0 0 0 1.4696 12.3599 -1.5584 C 0 0 0 0 0 0 1.2531 11.0826 -1.2010 C 0 0 0 0 0 0 0.8081 10.6036 0.1687 C 0 0 0 0 0 0 -0.2860 9.6435 0.0790 N 0 0 0 0 0 0 -1.6547 9.9040 0.0374 C 0 0 0 0 0 0 -2.3776 11.1749 0.0799 C 0 0 0 0 0 0 -1.8199 12.2654 0.1724 O 0 0 0 0 0 0 -3.7145 11.0360 0.0113 N 0 0 0 0 0 0 -4.2586 11.8813 0.0356 H 0 0 0 0 0 0 -4.4167 9.8770 -0.0875 C 0 0 0 0 0 0 -5.6444 9.9168 -0.1400 O 0 0 0 0 0 0 -3.7134 8.7026 -0.1237 N 0 0 0 0 0 0 -2.2940 8.7136 -0.0618 C 0 0 0 0 0 0 -1.3842 7.6660 -0.0932 N 0 0 0 0 0 0 -0.2074 8.2922 -0.0129 C 0 0 0 0 0 0 1.0348 7.6649 -0.0273 N 0 0 0 0 0 0 1.1232 6.3455 -0.1668 N 0 0 0 0 0 0 2.2770 5.7650 -0.1641 C 0 0 0 0 0 0 3.5519 6.5595 -0.0140 C 0 0 0 0 0 0 2.3379 4.3285 -0.3269 C 0 0 0 0 0 0 1.4188 3.5249 0.2493 C 0 0 0 0 0 0 1.3773 2.0539 0.1729 C 0 0 0 0 0 0 0.3250 1.3721 0.8214 C 0 0 0 0 0 0 0.2415 -0.0332 0.7769 C 0 0 0 0 0 0 1.2135 -0.7744 0.0798 C 0 0 0 0 0 0 2.2666 -0.1064 -0.5721 C 0 0 0 0 0 0 2.3481 1.2995 -0.5265 C 0 0 0 0 0 0 -4.4200 7.4255 -0.2312 C 0 0 0 0 0 0 1.9717 12.7766 -3.1563 Cl 0 0 0 0 0 0 1.8292 13.4289 0.2814 H 0 0 0 0 0 0 1.7541 14.4658 -1.1416 H 0 0 0 0 0 0 0.2706 13.7824 -0.4770 H 0 0 0 0 0 0 1.4076 10.3113 -1.9423 H 0 0 0 0 0 0 0.5052 11.4369 0.8017 H 0 0 0 0 0 0 1.6543 10.1416 0.6762 H 0 0 0 0 0 0 1.8590 8.2380 0.0513 H 0 0 0 0 0 0 3.6731 7.2671 -0.8343 H 0 0 0 0 0 0 3.5669 7.1037 0.9304 H 0 0 0 0 0 0 4.4209 5.9014 -0.0205 H 0 0 0 0 0 0 3.1500 3.9250 -0.9096 H 0 0 0 0 0 0 0.6239 3.9767 0.8291 H 0 0 0 0 0 0 -0.4301 1.9284 1.3580 H 0 0 0 0 0 0 -0.5703 -0.5411 1.2770 H 0 0 0 0 0 0 1.1502 -1.8523 0.0438 H 0 0 0 0 0 0 3.0134 -0.6720 -1.1098 H 0 0 0 0 0 0 3.1655 1.7837 -1.0368 H 0 0 0 0 0 0 -5.1049 7.2966 0.6077 H 0 0 0 0 0 0 -5.0018 7.3893 -1.1530 H 0 0 0 0 0 0 -3.7404 6.5729 -0.2360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03969670 > -32.1683 > 5.01856e-05 > 1 > ZINC03969670-4903 $$$$ ZINC03969670 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2387 13.6573 -0.4441 C 0 0 0 0 0 0 1.5118 12.4733 -1.3499 C 0 0 0 0 0 0 1.3420 11.1747 -1.0465 C 0 0 0 0 0 0 0.8276 10.6245 0.2714 C 0 0 0 0 0 0 -0.2710 9.6599 0.0801 N 0 0 0 0 0 0 -1.6219 9.8985 -0.0065 C 0 0 0 0 0 0 -2.4203 11.1584 0.0704 C 0 0 0 0 0 0 -1.9044 12.2540 0.2543 O 0 0 0 0 0 0 -3.7452 10.9766 -0.0763 N 0 0 0 0 0 0 -4.3179 11.8055 -0.0324 H 0 0 0 0 0 0 -4.4041 9.8093 -0.2751 C 0 0 0 0 0 0 -5.6223 9.8076 -0.3903 O 0 0 0 0 0 0 -3.6668 8.6588 -0.3395 N 0 0 0 0 0 0 -2.2549 8.7214 -0.2032 C 0 0 0 0 0 0 -0.0996 8.3295 -0.0704 C 0 0 0 0 0 0 1.0604 7.6724 -0.0723 N 0 0 0 0 0 0 1.1096 6.3543 -0.2373 N 0 0 0 0 0 0 2.2475 5.7404 -0.2756 C 0 0 0 0 0 0 3.5542 6.4828 -0.1514 C 0 0 0 0 0 0 2.2238 4.3115 -0.4610 C 0 0 0 0 0 0 1.5107 3.5297 0.3758 C 0 0 0 0 0 0 1.3910 2.0633 0.3026 C 0 0 0 0 0 0 0.6873 1.3876 1.3234 C 0 0 0 0 0 0 0.5530 -0.0143 1.2985 C 0 0 0 0 0 0 1.1245 -0.7577 0.2496 C 0 0 0 0 0 0 1.8310 -0.0963 -0.7716 C 0 0 0 0 0 0 1.9651 1.3058 -0.7450 C 0 0 0 0 0 0 -4.3452 7.3761 -0.5537 C 0 0 0 0 0 0 2.0960 12.9639 -2.8973 Cl 0 0 0 0 0 0 1.6661 13.4965 0.5456 H 0 0 0 0 0 0 1.6762 14.5715 -0.8473 H 0 0 0 0 0 0 0.1664 13.8192 -0.3379 H 0 0 0 0 0 0 1.5999 10.4453 -1.8014 H 0 0 0 0 0 0 0.4793 11.4245 0.9255 H 0 0 0 0 0 0 1.6455 10.1356 0.8021 H 0 0 0 0 0 0 1.9272 8.1842 0.0490 H 0 0 0 0 0 0 3.6766 7.2076 -0.9565 H 0 0 0 0 0 0 3.6266 6.9988 0.8061 H 0 0 0 0 0 0 4.3957 5.7912 -0.2079 H 0 0 0 0 0 0 2.8014 3.8970 -1.2728 H 0 0 0 0 0 0 0.9631 3.9945 1.1845 H 0 0 0 0 0 0 0.2472 1.9402 2.1404 H 0 0 0 0 0 0 0.0146 -0.5213 2.0865 H 0 0 0 0 0 0 1.0245 -1.8338 0.2301 H 0 0 0 0 0 0 2.2733 -0.6661 -1.5762 H 0 0 0 0 0 0 2.5130 1.7818 -1.5430 H 0 0 0 0 0 0 -5.0774 7.1929 0.2357 H 0 0 0 0 0 0 -4.8835 7.3822 -1.5038 H 0 0 0 0 0 0 -3.6632 6.5267 -0.5689 H 0 0 0 0 0 0 -1.2982 7.7453 -0.2411 N 0 3 0 0 0 0 -1.4114 6.7488 -0.3808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 50 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969670 > -22.1245 > 9.07935e-05 > 1 > ZINC03969670-4904 $$$$ ZINC03969937 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.6862 -2.5653 0.4342 C 0 0 0 0 0 0 5.6644 -1.3676 1.1729 C 0 0 0 0 0 0 4.5460 -0.5142 1.0961 C 0 0 0 0 0 0 3.4406 -0.8406 0.2788 C 0 0 0 0 0 0 3.4725 -2.0507 -0.4490 C 0 0 0 0 0 0 4.5879 -2.9086 -0.3760 C 0 0 0 0 0 0 2.2707 0.0538 0.1940 C 0 0 0 0 0 0 2.3186 1.3905 -0.2572 C 0 0 0 0 0 0 3.5056 2.0047 -0.7202 C 0 0 0 0 0 0 3.4813 3.3420 -1.1539 C 0 0 0 0 0 0 2.2752 4.0649 -1.1307 C 0 0 0 0 0 0 1.0929 3.4447 -0.6796 C 0 0 0 0 0 0 1.1000 2.1060 -0.2422 C 0 0 0 0 0 0 -0.0424 1.5308 0.1702 N 0 0 0 0 0 0 0.0458 0.2703 0.5716 C 0 0 0 0 0 0 1.1095 -0.4972 0.5927 N 0 0 0 0 0 0 -1.1132 -0.3214 0.9950 N 0 0 0 0 0 0 -2.3280 0.2097 0.5854 N 0 0 0 0 0 0 -3.4255 -0.5437 0.5332 C 0 0 0 0 0 0 -3.4407 -1.7337 0.8498 O 0 0 0 0 0 0 -4.7260 0.0917 0.0619 C 0 0 0 0 0 0 -6.7412 -1.0728 -0.8292 C 0 0 0 0 0 0 -7.7286 -2.2222 -0.5580 C 0 0 0 0 0 0 -8.4974 -2.0001 0.7526 C 0 0 0 0 0 0 -7.5164 -1.7785 1.9129 C 0 0 0 0 0 0 -6.5374 -0.6330 1.6015 C 0 0 0 0 0 0 4.9264 4.0917 -1.7142 Cl 0 0 0 0 0 0 6.5428 -3.2222 0.4927 H 0 0 0 0 0 0 6.5047 -1.1054 1.8003 H 0 0 0 0 0 0 4.5336 0.4008 1.6707 H 0 0 0 0 0 0 2.6286 -2.3198 -1.0674 H 0 0 0 0 0 0 4.6004 -3.8308 -0.9394 H 0 0 0 0 0 0 4.4411 1.4653 -0.7566 H 0 0 0 0 0 0 2.2628 5.0929 -1.4632 H 0 0 0 0 0 0 0.1694 4.0009 -0.6650 H 0 0 0 0 0 0 -1.0571 -1.3172 1.1705 H 0 0 0 0 0 0 -2.2368 1.1758 0.2837 H 0 0 0 0 0 0 -4.8974 1.0444 0.5657 H 0 0 0 0 0 0 -4.6230 0.3008 -1.0040 H 0 0 0 0 0 0 -7.2866 -0.1478 -1.0256 H 0 0 0 0 0 0 -6.1680 -1.3001 -1.7300 H 0 0 0 0 0 0 -7.1922 -3.1721 -0.5125 H 0 0 0 0 0 0 -8.4316 -2.3138 -1.3882 H 0 0 0 0 0 0 -9.1402 -2.8574 0.9619 H 0 0 0 0 0 0 -9.1616 -1.1390 0.6552 H 0 0 0 0 0 0 -6.9631 -2.6990 2.1098 H 0 0 0 0 0 0 -8.0689 -1.5584 2.8283 H 0 0 0 0 0 0 -5.8180 -0.5421 2.4178 H 0 0 0 0 0 0 -7.0768 0.3146 1.5489 H 0 0 0 0 0 0 -5.8207 -0.8747 0.3207 N 0 3 0 0 0 0 -5.2932 -1.7371 0.4519 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03969937 > -122.448 > 0.00010644 > 1 > ZINC03969937-4905 $$$$ ZINC03969967 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.6588 5.8181 1.1061 C 0 0 0 0 0 0 3.2811 4.5597 1.5199 N 0 0 0 0 0 0 2.5124 3.3648 1.5148 C 0 0 0 0 0 0 3.1033 2.2083 1.9004 C 0 0 0 0 0 0 4.5041 2.1499 2.3201 C 0 0 0 0 0 0 5.0614 1.1155 2.6803 O 0 0 0 0 0 0 5.1268 3.3425 2.2786 N 0 0 0 0 0 0 6.0929 3.3569 2.5563 H 0 0 0 0 0 0 4.5954 4.5354 1.9032 C 0 0 0 0 0 0 5.3007 5.5426 1.9188 O 0 0 0 0 0 0 2.1494 1.1970 1.8015 N 0 0 0 0 0 0 1.0413 1.8344 1.3479 C 0 0 0 0 0 0 1.1887 3.1479 1.1575 N 0 0 0 0 0 0 -0.1274 1.1173 1.1064 N 0 0 0 0 0 0 -1.2244 1.7391 0.6853 N 0 0 0 0 0 0 -2.2672 1.0209 0.4700 C 0 0 0 0 0 0 -3.5437 1.5423 0.0223 C 0 0 0 0 0 0 -4.6386 0.7899 -0.2159 C 0 0 0 0 0 0 -4.7701 -0.6751 -0.1578 C 0 0 0 0 0 0 -3.8921 -1.5264 -0.8660 C 0 0 0 0 0 0 -4.0413 -2.9251 -0.7928 C 0 0 0 0 0 0 -5.0732 -3.4833 -0.0149 C 0 0 0 0 0 0 -5.9592 -2.6410 0.6834 C 0 0 0 0 0 0 -5.8096 -1.2425 0.6078 C 0 0 0 0 0 0 -3.7335 3.4988 -0.2506 Br 0 0 0 0 0 0 2.3184 -0.2204 2.0957 C 0 0 0 0 0 0 2.8545 -0.9843 0.9017 C 0 0 0 0 0 0 4.0218 -1.6455 0.8899 C 0 0 0 0 0 0 2.7271 6.5587 1.9039 H 0 0 0 0 0 0 3.1625 6.2197 0.2262 H 0 0 0 0 0 0 1.6039 5.6987 0.8577 H 0 0 0 0 0 0 -0.1078 0.1245 1.2808 H 0 0 0 0 0 0 -2.2511 -0.0581 0.6235 H 0 0 0 0 0 0 -5.5347 1.3126 -0.5190 H 0 0 0 0 0 0 -3.1096 -1.1102 -1.4844 H 0 0 0 0 0 0 -3.3700 -3.5704 -1.3410 H 0 0 0 0 0 0 -5.1913 -4.5563 0.0393 H 0 0 0 0 0 0 -6.7566 -3.0671 1.2752 H 0 0 0 0 0 0 -6.4956 -0.6043 1.1469 H 0 0 0 0 0 0 2.9821 -0.3332 2.9534 H 0 0 0 0 0 0 1.3653 -0.6497 2.4033 H 0 0 0 0 0 0 2.2426 -0.9801 0.0107 H 0 0 0 0 0 0 4.6645 -1.6644 1.7594 H 0 0 0 0 0 0 4.3566 -2.1742 0.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03969967 > -9.51349 > 0.000127121 > 1 > ZINC03969967-4906 $$$$ ZINC03969967 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4927 5.7736 1.1123 C 0 0 0 0 0 0 3.1769 4.5457 1.5317 N 0 0 0 0 0 0 2.4967 3.2996 1.5372 C 0 0 0 0 0 0 3.1187 2.1644 1.9228 C 0 0 0 0 0 0 4.5487 2.2178 2.3524 C 0 0 0 0 0 0 5.1656 1.2257 2.7227 O 0 0 0 0 0 0 5.0887 3.4490 2.3001 N 0 0 0 0 0 0 6.0542 3.5252 2.5807 H 0 0 0 0 0 0 4.4883 4.6018 1.9169 C 0 0 0 0 0 0 5.1194 5.6503 1.9233 O 0 0 0 0 0 0 2.2290 1.1224 1.8199 N 0 0 0 0 0 0 1.0688 1.6406 1.3668 C 0 0 0 0 0 0 -0.0575 0.9716 1.1114 N 0 0 0 0 0 0 -1.1389 1.5988 0.6612 N 0 0 0 0 0 0 -2.2065 0.9119 0.4418 C 0 0 0 0 0 0 -3.4357 1.5064 -0.0393 C 0 0 0 0 0 0 -4.5760 0.8276 -0.2822 C 0 0 0 0 0 0 -4.8030 -0.6233 -0.1897 C 0 0 0 0 0 0 -3.9864 -1.5457 -0.8824 C 0 0 0 0 0 0 -4.2268 -2.9296 -0.7770 C 0 0 0 0 0 0 -5.2887 -3.4011 0.0177 C 0 0 0 0 0 0 -6.1142 -2.4873 0.6996 C 0 0 0 0 0 0 -5.8742 -1.1037 0.5917 C 0 0 0 0 0 0 -3.4635 3.4686 -0.3453 Br 0 0 0 0 0 0 2.4524 -0.3034 2.1072 C 0 0 0 0 0 0 3.0434 -1.0309 0.9180 C 0 0 0 0 0 0 4.2829 -1.5420 0.8893 C 0 0 0 0 0 0 2.5189 6.5189 1.9101 H 0 0 0 0 0 0 2.9876 6.2088 0.2417 H 0 0 0 0 0 0 1.4473 5.6144 0.8499 H 0 0 0 0 0 0 -0.0853 -0.0301 1.2725 H 0 0 0 0 0 0 -2.2483 -0.1644 0.6142 H 0 0 0 0 0 0 -5.4320 1.3989 -0.6138 H 0 0 0 0 0 0 -3.1845 -1.1977 -1.5171 H 0 0 0 0 0 0 -3.6063 -3.6316 -1.3157 H 0 0 0 0 0 0 -5.4792 -4.4626 0.0945 H 0 0 0 0 0 0 -6.9369 -2.8479 1.3009 H 0 0 0 0 0 0 -6.5182 -0.4118 1.1164 H 0 0 0 0 0 0 3.1134 -0.3843 2.9719 H 0 0 0 0 0 0 1.5123 -0.7731 2.3994 H 0 0 0 0 0 0 2.4142 -1.1384 0.0451 H 0 0 0 0 0 0 4.9491 -1.4589 1.7375 H 0 0 0 0 0 0 4.6558 -2.0565 0.0145 H 0 0 0 0 0 0 1.2159 2.9661 1.1931 N 0 3 0 0 0 0 0.4728 3.5658 0.8558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 44 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03969967 > -2.41128 > 5.08435e-05 > 1 > ZINC03969967-4907 $$$$ ZINC03970177 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.6416 -5.7388 2.9547 C 0 0 0 0 0 0 -3.7829 -6.3469 1.5718 C 0 0 0 0 0 0 -3.8038 -7.6767 1.3857 C 0 0 0 0 0 0 -3.8943 -5.3704 0.4105 C 0 0 0 0 0 0 -5.1054 -4.5578 0.4713 N 0 0 0 0 0 0 -6.3860 -4.9022 0.0414 C 0 0 0 0 0 0 -6.8731 -6.1279 -0.5924 C 0 0 0 0 0 0 -6.1504 -7.0825 -0.8688 O 0 0 0 0 0 0 -8.1934 -6.1088 -0.8540 N 0 0 0 0 0 0 -8.5788 -6.9303 -1.2869 H 0 0 0 0 0 0 -9.0672 -5.0994 -0.6022 C 0 0 0 0 0 0 -10.2519 -5.2364 -0.9020 O 0 0 0 0 0 0 -8.5802 -3.9601 -0.0192 N 0 0 0 0 0 0 -7.2032 -3.8572 0.3154 C 0 0 0 0 0 0 -6.4982 -2.8205 0.9113 N 0 0 0 0 0 0 -5.2550 -3.3063 0.9733 C 0 0 0 0 0 0 -4.1637 -2.6282 1.5064 N 0 0 0 0 0 0 -4.3054 -1.4189 2.0305 N 0 0 0 0 0 0 -3.2953 -0.7851 2.5222 C 0 0 0 0 0 0 -1.8773 -1.1465 2.6114 C 0 0 0 0 0 0 -0.9439 -0.3622 3.1931 C 0 0 0 0 0 0 -1.1189 0.9167 3.9022 C 0 0 0 0 0 0 -0.3167 2.0177 3.5367 C 0 0 0 0 0 0 -0.4572 3.2544 4.1961 C 0 0 0 0 0 0 -1.3977 3.3968 5.2337 C 0 0 0 0 0 0 -2.1932 2.2996 5.6142 C 0 0 0 0 0 0 -2.0518 1.0638 4.9537 C 0 0 0 0 0 0 -1.1606 -2.8501 1.8585 Br 0 0 0 0 0 0 -9.4780 -2.8413 0.2706 C 0 0 0 0 0 0 -4.5103 -5.1264 3.1984 H 0 0 0 0 0 0 -3.5538 -6.5096 3.7209 H 0 0 0 0 0 0 -2.7518 -5.1125 3.0088 H 0 0 0 0 0 0 -3.9089 -8.1025 0.3975 H 0 0 0 0 0 0 -3.7209 -8.3646 2.2143 H 0 0 0 0 0 0 -3.8797 -5.9051 -0.5396 H 0 0 0 0 0 0 -3.0154 -4.7273 0.3910 H 0 0 0 0 0 0 -3.2605 -3.0882 1.4980 H 0 0 0 0 0 0 -3.5014 0.1969 2.9453 H 0 0 0 0 0 0 0.0751 -0.7214 3.1738 H 0 0 0 0 0 0 0.4083 1.9199 2.7411 H 0 0 0 0 0 0 0.1579 4.0940 3.9059 H 0 0 0 0 0 0 -1.5049 4.3452 5.7409 H 0 0 0 0 0 0 -2.9087 2.4046 6.4172 H 0 0 0 0 0 0 -2.6572 0.2263 5.2696 H 0 0 0 0 0 0 -9.9666 -2.4974 -0.6418 H 0 0 0 0 0 0 -10.2520 -3.1483 0.9750 H 0 0 0 0 0 0 -8.9544 -1.9894 0.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03970177 > -14.7268 > 0.000118103 > 1 > ZINC03970177-4908 $$$$ ZINC03970177 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.6353 -5.7862 2.9341 C 0 0 0 0 0 0 -3.7964 -6.3765 1.5463 C 0 0 0 0 0 0 -3.8627 -7.7021 1.3457 C 0 0 0 0 0 0 -3.8732 -5.3858 0.3972 C 0 0 0 0 0 0 -5.0924 -4.5599 0.4505 N 0 0 0 0 0 0 -6.3578 -4.8793 0.0232 C 0 0 0 0 0 0 -6.9106 -6.1013 -0.6349 C 0 0 0 0 0 0 -6.2163 -7.0679 -0.9264 O 0 0 0 0 0 0 -8.2312 -6.0369 -0.8834 N 0 0 0 0 0 0 -8.6417 -6.8459 -1.3238 H 0 0 0 0 0 0 -9.0756 -5.0114 -0.6165 C 0 0 0 0 0 0 -10.2613 -5.1052 -0.9047 O 0 0 0 0 0 0 -8.5589 -3.8909 -0.0256 N 0 0 0 0 0 0 -7.1768 -3.8411 0.2962 C 0 0 0 0 0 0 -5.1567 -3.3191 0.9773 C 0 0 0 0 0 0 -4.1491 -2.6302 1.5133 N 0 0 0 0 0 0 -4.2994 -1.4227 2.0443 N 0 0 0 0 0 0 -3.2826 -0.7892 2.5376 C 0 0 0 0 0 0 -1.8657 -1.1559 2.6170 C 0 0 0 0 0 0 -0.9276 -0.3689 3.1864 C 0 0 0 0 0 0 -1.1083 0.9164 3.8798 C 0 0 0 0 0 0 -0.3667 2.0381 3.4548 C 0 0 0 0 0 0 -0.5162 3.2793 4.1034 C 0 0 0 0 0 0 -1.4022 3.4046 5.1900 C 0 0 0 0 0 0 -2.1337 2.2858 5.6313 C 0 0 0 0 0 0 -1.9847 1.0453 4.9810 C 0 0 0 0 0 0 -1.1624 -2.8652 1.8659 Br 0 0 0 0 0 0 -9.4424 -2.7592 0.2742 C 0 0 0 0 0 0 -4.4848 -5.1563 3.1957 H 0 0 0 0 0 0 -3.5579 -6.5691 3.6899 H 0 0 0 0 0 0 -2.7273 -5.1859 2.9900 H 0 0 0 0 0 0 -3.9765 -8.1185 0.3542 H 0 0 0 0 0 0 -3.8023 -8.4014 2.1678 H 0 0 0 0 0 0 -3.8582 -5.9096 -0.5601 H 0 0 0 0 0 0 -2.9904 -4.7459 0.3985 H 0 0 0 0 0 0 -3.2170 -3.0467 1.5271 H 0 0 0 0 0 0 -3.4798 0.1923 2.9682 H 0 0 0 0 0 0 0.0936 -0.7240 3.1675 H 0 0 0 0 0 0 0.3210 1.9538 2.6251 H 0 0 0 0 0 0 0.0543 4.1352 3.7712 H 0 0 0 0 0 0 -1.5110 4.3560 5.6918 H 0 0 0 0 0 0 -2.8003 2.3791 6.4769 H 0 0 0 0 0 0 -2.5348 0.1903 5.3463 H 0 0 0 0 0 0 -9.9279 -2.4003 -0.6359 H 0 0 0 0 0 0 -10.2299 -3.0625 0.9672 H 0 0 0 0 0 0 -8.9203 -1.9135 0.7200 H 0 0 0 0 0 0 -6.4201 -2.8689 0.8906 N 0 3 0 0 0 0 -6.7088 -1.9601 1.2274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 47 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03970177 > -7.61683 > 7.74237e-05 > 1 > ZINC03970177-4909 $$$$ ZINC03970178 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8893 -1.1635 -0.2344 C 0 0 0 0 0 0 2.8222 -1.0225 0.9539 C 0 0 0 0 0 0 4.0407 -1.5867 0.9647 C 0 0 0 0 0 0 2.3004 -0.2136 2.1315 C 0 0 0 0 0 0 2.1358 1.2027 1.8178 N 0 0 0 0 0 0 3.0986 2.2094 1.8762 C 0 0 0 0 0 0 4.5087 2.1489 2.2625 C 0 0 0 0 0 0 5.0669 1.1172 2.6288 O 0 0 0 0 0 0 5.1384 3.3360 2.1845 N 0 0 0 0 0 0 6.1115 3.3485 2.4372 H 0 0 0 0 0 0 4.6054 4.5263 1.8037 C 0 0 0 0 0 0 5.3177 5.5284 1.7839 O 0 0 0 0 0 0 3.2814 4.5539 1.4558 N 0 0 0 0 0 0 2.5053 3.3643 1.4895 C 0 0 0 0 0 0 1.1700 3.1525 1.1758 N 0 0 0 0 0 0 1.0193 1.8432 1.3896 C 0 0 0 0 0 0 -0.1612 1.1325 1.1935 N 0 0 0 0 0 0 -1.2574 1.7472 0.7616 N 0 0 0 0 0 0 -2.2899 1.0190 0.5314 C 0 0 0 0 0 0 -3.5665 1.5270 0.0692 C 0 0 0 0 0 0 -4.6483 0.7619 -0.1880 C 0 0 0 0 0 0 -4.7609 -0.7052 -0.1400 C 0 0 0 0 0 0 -3.8604 -1.5406 -0.8390 C 0 0 0 0 0 0 -3.9913 -2.9415 -0.7752 C 0 0 0 0 0 0 -5.0273 -3.5180 -0.0162 C 0 0 0 0 0 0 -5.9354 -2.6917 0.6726 C 0 0 0 0 0 0 -5.8041 -1.2908 0.6066 C 0 0 0 0 0 0 -3.7768 3.4824 -0.1970 Br 0 0 0 0 0 0 2.6564 5.8101 1.0397 C 0 0 0 0 0 0 0.9464 -1.6185 0.0684 H 0 0 0 0 0 0 1.6801 -0.1889 -0.6772 H 0 0 0 0 0 0 2.3290 -1.7904 -1.0111 H 0 0 0 0 0 0 4.4051 -2.1625 0.1265 H 0 0 0 0 0 0 4.7010 -1.4785 1.8143 H 0 0 0 0 0 0 2.9733 -0.3073 2.9843 H 0 0 0 0 0 0 1.3520 -0.6303 2.4696 H 0 0 0 0 0 0 -0.1323 0.1376 1.3545 H 0 0 0 0 0 0 -2.2636 -0.0603 0.6814 H 0 0 0 0 0 0 -5.5469 1.2745 -0.5005 H 0 0 0 0 0 0 -3.0743 -1.1105 -1.4430 H 0 0 0 0 0 0 -3.3027 -3.5746 -1.3162 H 0 0 0 0 0 0 -5.1313 -4.5928 0.0308 H 0 0 0 0 0 0 -6.7358 -3.1319 1.2499 H 0 0 0 0 0 0 -6.5069 -0.6650 1.1384 H 0 0 0 0 0 0 2.7484 6.5612 1.8251 H 0 0 0 0 0 0 3.1406 6.1965 0.1421 H 0 0 0 0 0 0 1.5951 5.6937 0.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03970178 > -12.8713 > 0.000119291 > 1 > ZINC03970178-4910 $$$$ ZINC03970178 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1488 -1.2133 -0.2780 C 0 0 0 0 0 0 3.0353 -1.0428 0.9408 C 0 0 0 0 0 0 4.2857 -1.5295 0.9797 C 0 0 0 0 0 0 2.4281 -0.2957 2.1155 C 0 0 0 0 0 0 2.2059 1.1304 1.8194 N 0 0 0 0 0 0 3.1004 2.1705 1.8975 C 0 0 0 0 0 0 4.5363 2.2238 2.3062 C 0 0 0 0 0 0 5.1533 1.2337 2.6815 O 0 0 0 0 0 0 5.0804 3.4520 2.2306 N 0 0 0 0 0 0 6.0504 3.5280 2.4955 H 0 0 0 0 0 0 4.4784 4.6026 1.8434 C 0 0 0 0 0 0 5.1136 5.6485 1.8273 O 0 0 0 0 0 0 3.1606 4.5474 1.4805 N 0 0 0 0 0 0 2.4762 3.3039 1.5105 C 0 0 0 0 0 0 1.0398 1.6489 1.3821 C 0 0 0 0 0 0 -0.0928 0.9823 1.1514 N 0 0 0 0 0 0 -1.1756 1.6046 0.6986 N 0 0 0 0 0 0 -2.2389 0.9113 0.4791 C 0 0 0 0 0 0 -3.4702 1.4966 -0.0077 C 0 0 0 0 0 0 -4.6051 0.8094 -0.2524 C 0 0 0 0 0 0 -4.8224 -0.6428 -0.1568 C 0 0 0 0 0 0 -3.9961 -1.5614 -0.8432 C 0 0 0 0 0 0 -4.2269 -2.9466 -0.7346 C 0 0 0 0 0 0 -5.2889 -3.4235 0.0567 C 0 0 0 0 0 0 -6.1240 -2.5136 0.7322 C 0 0 0 0 0 0 -5.8935 -1.1286 0.6212 C 0 0 0 0 0 0 -3.5095 3.4575 -0.3202 Br 0 0 0 0 0 0 2.4741 5.7730 1.0585 C 0 0 0 0 0 0 1.2264 -1.7294 -0.0113 H 0 0 0 0 0 0 1.8953 -0.2487 -0.7171 H 0 0 0 0 0 0 2.6467 -1.8052 -1.0477 H 0 0 0 0 0 0 4.7104 -2.0640 0.1415 H 0 0 0 0 0 0 4.9135 -1.4061 1.8516 H 0 0 0 0 0 0 3.0789 -0.3652 2.9889 H 0 0 0 0 0 0 1.4873 -0.7634 2.4086 H 0 0 0 0 0 0 -0.1155 -0.0201 1.3096 H 0 0 0 0 0 0 -2.2749 -0.1646 0.6551 H 0 0 0 0 0 0 -5.4638 1.3740 -0.5884 H 0 0 0 0 0 0 -3.1938 -1.2096 -1.4752 H 0 0 0 0 0 0 -3.5989 -3.6458 -1.2683 H 0 0 0 0 0 0 -5.4720 -4.4860 0.1360 H 0 0 0 0 0 0 -6.9467 -2.8783 1.3310 H 0 0 0 0 0 0 -6.5448 -0.4399 1.1411 H 0 0 0 0 0 0 2.5165 6.5274 1.8470 H 0 0 0 0 0 0 2.9561 6.1963 0.1747 H 0 0 0 0 0 0 1.4240 5.6151 0.8153 H 0 0 0 0 0 0 1.1885 2.9718 1.1923 N 0 3 0 0 0 0 0.4418 3.5705 0.8611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 47 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03970178 > -8.2259 > 9.1966e-05 > 1 > ZINC03970178-4911 $$$$ ZINC03970203 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1577 4.5952 0.0900 C 0 0 0 0 0 0 2.3115 3.6344 0.7058 O 0 0 0 0 0 0 1.1134 4.0536 1.2453 C 0 0 0 0 0 0 0.7267 5.4106 1.3269 C 0 0 0 0 0 0 -0.5282 5.7837 1.8578 C 0 0 0 0 0 0 -1.3970 4.7905 2.3695 C 0 0 0 0 0 0 -0.9994 3.4316 2.3022 C 0 0 0 0 0 0 0.2448 3.0565 1.7377 C 0 0 0 0 0 0 0.6765 1.7503 1.6328 O 0 0 0 0 0 0 -0.1470 0.7128 2.1431 C 0 0 0 0 0 0 -2.6046 5.2011 2.9013 O 0 0 0 0 0 0 -3.4821 4.2269 3.4487 C 0 0 0 0 0 0 -0.9243 7.2095 1.9093 C 0 0 0 0 0 0 -0.8005 8.0718 0.9563 N 0 0 0 0 0 0 -0.3914 7.6676 -0.2743 N 0 0 0 0 0 0 -0.0587 8.4916 -1.2792 C 0 0 0 0 0 0 -0.0729 9.7180 -1.1867 O 0 0 0 0 0 0 0.4220 7.8319 -2.5137 C 0 0 0 0 0 0 1.1758 8.4328 -3.4781 C 0 0 0 0 0 0 1.3987 7.3905 -4.4295 C 0 0 0 0 0 0 0.8099 6.2509 -4.0577 N 0 0 0 0 0 0 0.2053 6.5269 -2.8855 N 0 0 0 0 0 0 -0.3662 5.8454 -2.4067 H 0 0 0 0 0 0 2.1611 7.4534 -5.6875 C 0 0 0 0 0 0 2.7465 8.6712 -6.1040 C 0 0 0 0 0 0 3.4802 8.7426 -7.3054 C 0 0 0 0 0 0 3.6374 7.5962 -8.1050 C 0 0 0 0 0 0 3.0604 6.3783 -7.7030 C 0 0 0 0 0 0 2.3269 6.3078 -6.5017 C 0 0 0 0 0 0 4.3424 7.6653 -9.2581 F 0 0 0 0 0 0 4.0230 4.0886 -0.3374 H 0 0 0 0 0 0 2.6490 5.1172 -0.7220 H 0 0 0 0 0 0 3.5280 5.3223 0.8138 H 0 0 0 0 0 0 1.3944 6.1904 0.9939 H 0 0 0 0 0 0 -1.6558 2.6669 2.6806 H 0 0 0 0 0 0 0.3497 -0.2456 1.9918 H 0 0 0 0 0 0 -1.1053 0.6717 1.6236 H 0 0 0 0 0 0 -0.3179 0.8287 3.2142 H 0 0 0 0 0 0 -4.3703 4.7236 3.8391 H 0 0 0 0 0 0 -3.8113 3.5148 2.6907 H 0 0 0 0 0 0 -3.0168 3.6890 4.2758 H 0 0 0 0 0 0 -1.3719 7.5553 2.8421 H 0 0 0 0 0 0 -0.2856 6.6739 -0.3886 H 0 0 0 0 0 0 1.5131 9.4584 -3.4869 H 0 0 0 0 0 0 2.6359 9.5626 -5.5054 H 0 0 0 0 0 0 3.9239 9.6762 -7.6177 H 0 0 0 0 0 0 3.1816 5.4993 -8.3181 H 0 0 0 0 0 0 1.8891 5.3653 -6.2058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03970203 > 39.8219 > 6.02494e-05 > 1 > ZINC03970203-4912 $$$$ ZINC03970208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2221 1.6146 -2.6668 C 0 0 0 0 0 0 -3.3212 2.0710 -1.6677 O 0 0 0 0 0 0 -3.5477 1.7120 -0.3555 C 0 0 0 0 0 0 -4.7012 1.0182 0.0755 C 0 0 0 0 0 0 -4.8677 0.6434 1.4273 C 0 0 0 0 0 0 -3.8919 1.0131 2.3835 C 0 0 0 0 0 0 -2.7443 1.7242 1.9515 C 0 0 0 0 0 0 -2.5623 2.0689 0.5894 C 0 0 0 0 0 0 -1.4601 2.7467 0.1107 O 0 0 0 0 0 0 -0.4482 3.1424 1.0243 C 0 0 0 0 0 0 -4.1062 0.6472 3.6988 O 0 0 0 0 0 0 -3.1486 1.0178 4.6807 C 0 0 0 0 0 0 -6.0715 -0.1069 1.8518 C 0 0 0 0 0 0 -6.5838 -1.1301 1.2538 N 0 0 0 0 0 0 -5.9336 -1.6965 0.2040 N 0 0 0 0 0 0 -6.4471 -2.6456 -0.5931 C 0 0 0 0 0 0 -7.5796 -3.1063 -0.4570 O 0 0 0 0 0 0 -5.5889 -3.0695 -1.7227 C 0 0 0 0 0 0 -6.0220 -3.7630 -2.8147 C 0 0 0 0 0 0 -4.8404 -3.9126 -3.5999 C 0 0 0 0 0 0 -3.7844 -3.3256 -3.0368 N 0 0 0 0 0 0 -4.2426 -2.8276 -1.8715 N 0 0 0 0 0 0 -3.6260 -2.3814 -1.2080 H 0 0 0 0 0 0 -4.7118 -4.5596 -4.9052 C 0 0 0 0 0 0 -5.4598 -4.0424 -5.9850 C 0 0 0 0 0 0 -5.3736 -4.6265 -7.2638 C 0 0 0 0 0 0 -4.5385 -5.7400 -7.4705 C 0 0 0 0 0 0 -3.7967 -6.2687 -6.3969 C 0 0 0 0 0 0 -3.8804 -5.6881 -5.1151 C 0 0 0 0 0 0 -2.9764 -6.4068 -3.8275 Cl 0 0 0 0 0 0 -5.2160 2.0437 -2.5332 H 0 0 0 0 0 0 -3.8592 1.9272 -3.6459 H 0 0 0 0 0 0 -4.2944 0.5259 -2.6761 H 0 0 0 0 0 0 -5.4853 0.7731 -0.6244 H 0 0 0 0 0 0 -1.9920 2.0041 2.6688 H 0 0 0 0 0 0 -0.8379 3.8251 1.7806 H 0 0 0 0 0 0 0.3381 3.6675 0.4820 H 0 0 0 0 0 0 0.0086 2.2804 1.5121 H 0 0 0 0 0 0 -3.4796 0.6620 5.6564 H 0 0 0 0 0 0 -2.1757 0.5671 4.4803 H 0 0 0 0 0 0 -3.0412 2.1014 4.7458 H 0 0 0 0 0 0 -6.5618 0.2374 2.7635 H 0 0 0 0 0 0 -5.0228 -1.3184 0.0078 H 0 0 0 0 0 0 -7.0245 -4.1122 -3.0135 H 0 0 0 0 0 0 -6.0981 -3.1850 -5.8284 H 0 0 0 0 0 0 -5.9467 -4.2191 -8.0846 H 0 0 0 0 0 0 -4.4689 -6.1915 -8.4496 H 0 0 0 0 0 0 -3.1620 -7.1287 -6.5518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03970208 > 51.8017 > 0.000122183 > 1 > ZINC03970208-4913 $$$$ ZINC03970208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8661 1.6751 -2.6368 C 0 0 0 0 0 0 -3.0373 2.1177 -1.5715 O 0 0 0 0 0 0 -3.3628 1.7392 -0.2855 C 0 0 0 0 0 0 -4.5848 1.1170 0.0584 C 0 0 0 0 0 0 -4.8622 0.7287 1.3884 C 0 0 0 0 0 0 -3.9210 1.0070 2.4088 C 0 0 0 0 0 0 -2.7024 1.6437 2.0635 C 0 0 0 0 0 0 -2.4150 2.0068 0.7247 C 0 0 0 0 0 0 -1.2438 2.6220 0.3314 O 0 0 0 0 0 0 -0.2522 2.8952 1.3094 C 0 0 0 0 0 0 -4.2404 0.6360 3.7017 O 0 0 0 0 0 0 -3.2937 0.8623 4.7363 C 0 0 0 0 0 0 -6.1463 0.0736 1.7322 C 0 0 0 0 0 0 -6.7368 -0.8663 1.0728 N 0 0 0 0 0 0 -6.1149 -1.4433 0.0116 N 0 0 0 0 0 0 -6.6567 -2.3318 -0.8282 C 0 0 0 0 0 0 -7.7892 -2.8065 -0.7257 O 0 0 0 0 0 0 -5.7280 -2.7065 -1.9491 C 0 0 0 0 0 0 -6.0867 -3.7062 -2.9001 C 0 0 0 0 0 0 -5.0162 -3.7739 -3.7505 C 0 0 0 0 0 0 -4.1114 -2.8384 -3.2960 N 0 0 0 0 0 0 -4.5292 -2.1814 -2.1947 N 0 0 0 0 0 0 -3.1997 -2.6764 -3.7101 H 0 0 0 0 0 0 -4.8043 -4.5950 -4.9500 C 0 0 0 0 0 0 -5.9509 -5.0561 -5.6388 C 0 0 0 0 0 0 -5.8440 -5.8443 -6.8001 C 0 0 0 0 0 0 -4.5761 -6.1896 -7.2967 C 0 0 0 0 0 0 -3.4230 -5.7444 -6.6265 C 0 0 0 0 0 0 -3.5248 -4.9549 -5.4628 C 0 0 0 0 0 0 -2.0430 -4.4751 -4.7077 Cl 0 0 0 0 0 0 -4.8541 2.1344 -2.5901 H 0 0 0 0 0 0 -3.4149 1.9639 -3.5858 H 0 0 0 0 0 0 -3.9709 0.5894 -2.6401 H 0 0 0 0 0 0 -5.3363 0.9407 -0.6953 H 0 0 0 0 0 0 -1.9788 1.8564 2.8313 H 0 0 0 0 0 0 -0.6222 3.5821 2.0716 H 0 0 0 0 0 0 0.6038 3.3685 0.8285 H 0 0 0 0 0 0 0.1025 1.9798 1.7849 H 0 0 0 0 0 0 -3.6982 0.4937 5.6789 H 0 0 0 0 0 0 -2.3610 0.3285 4.5485 H 0 0 0 0 0 0 -3.0859 1.9257 4.8619 H 0 0 0 0 0 0 -6.6335 0.4196 2.6446 H 0 0 0 0 0 0 -5.1669 -1.1562 -0.1933 H 0 0 0 0 0 0 -7.0019 -4.2794 -2.9295 H 0 0 0 0 0 0 -6.9349 -4.7963 -5.2764 H 0 0 0 0 0 0 -6.7361 -6.1823 -7.3084 H 0 0 0 0 0 0 -4.4871 -6.7955 -8.1872 H 0 0 0 0 0 0 -2.4476 -6.0133 -7.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 2 0 0 0 19 44 1 0 0 0 19 20 2 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03970208 > 56.5752 > 0.000109933 > 1 > ZINC03970208-4914 $$$$ ZINC03970217 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.1869 9.0643 -2.6381 C 0 0 0 0 0 0 -7.7064 7.7617 -2.0770 C 0 0 0 0 0 0 -8.4144 6.8430 -1.2471 C 0 0 0 0 0 0 -7.5008 5.8519 -1.0379 C 0 0 0 0 0 0 -6.3495 6.1731 -1.7173 N 0 0 0 0 0 0 -5.5335 5.5686 -1.8259 H 0 0 0 0 0 0 -6.4751 7.3518 -2.3641 N 0 0 0 0 0 0 -7.7271 4.6400 -0.2197 C 0 0 0 0 0 0 -8.8669 4.2474 0.0301 O 0 0 0 0 0 0 -6.6226 4.0725 0.2860 N 0 0 0 0 0 0 -6.6045 2.9324 1.0281 N 0 0 0 0 0 0 -5.5368 2.6120 1.6739 C 0 0 0 0 0 0 -4.3210 3.4404 1.7557 C 0 0 0 0 0 0 -4.1781 4.3035 2.8628 C 0 0 0 0 0 0 -3.0310 5.1062 2.9989 C 0 0 0 0 0 0 -2.0130 5.0478 2.0305 C 0 0 0 0 0 0 -2.1456 4.1894 0.9229 C 0 0 0 0 0 0 -3.3023 3.3941 0.7681 C 0 0 0 0 0 0 -3.3876 2.5536 -0.3159 O 0 0 0 0 0 0 -3.9094 3.0145 -1.4732 C 0 0 0 0 0 0 -4.3373 4.1632 -1.6185 O 0 0 0 0 0 0 -3.8363 1.9774 -2.5176 C 0 0 0 0 0 0 -4.4598 1.9904 -3.7151 C 0 0 0 0 0 0 -5.4019 2.8664 -4.3439 C 0 0 0 0 0 0 -5.6990 3.0725 -5.6632 C 0 0 0 0 0 0 -6.7138 4.0677 -5.7040 C 0 0 0 0 0 0 -6.9623 4.4007 -4.4044 C 0 0 0 0 0 0 -6.1689 3.6791 -3.5646 O 0 0 0 0 0 0 -2.8528 6.2630 4.4968 Br 0 0 0 0 0 0 -8.1558 9.0541 -3.7275 H 0 0 0 0 0 0 -9.2129 9.2708 -2.3347 H 0 0 0 0 0 0 -7.5638 9.8896 -2.2940 H 0 0 0 0 0 0 -9.4215 6.8949 -0.8595 H 0 0 0 0 0 0 -5.7291 4.4950 0.0829 H 0 0 0 0 0 0 -5.5341 1.6710 2.2249 H 0 0 0 0 0 0 -4.9512 4.3555 3.6166 H 0 0 0 0 0 0 -1.1311 5.6625 2.1402 H 0 0 0 0 0 0 -1.3593 4.1486 0.1829 H 0 0 0 0 0 0 -3.2034 1.1311 -2.2955 H 0 0 0 0 0 0 -4.2332 1.1370 -4.3365 H 0 0 0 0 0 0 -5.2398 2.5690 -6.5012 H 0 0 0 0 0 0 -7.1980 4.4920 -6.5714 H 0 0 0 0 0 0 -7.6304 5.1038 -3.9258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970217 > 9.39038 > 7.80103e-05 > 1 > ZINC03970217-4915 $$$$ ZINC03970217 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.7033 10.2825 -0.0810 C 0 0 0 0 0 0 -9.0197 8.9723 0.1124 C 0 0 0 0 0 0 -9.5156 7.7349 0.4127 C 0 0 0 0 0 0 -8.3660 6.8934 0.4632 C 0 0 0 0 0 0 -7.2404 7.5613 0.2153 N 0 0 0 0 0 0 -7.0024 9.5709 -0.2128 H 0 0 0 0 0 0 -7.6543 8.8265 0.0025 N 0 0 0 0 0 0 -8.4842 5.4282 0.7783 C 0 0 0 0 0 0 -9.5596 4.8954 1.0583 O 0 0 0 0 0 0 -7.3057 4.7987 0.7235 N 0 0 0 0 0 0 -7.0872 3.4883 1.0093 N 0 0 0 0 0 0 -5.8834 3.0259 1.0198 C 0 0 0 0 0 0 -4.6361 3.8091 0.8734 C 0 0 0 0 0 0 -4.4400 4.9967 1.6175 C 0 0 0 0 0 0 -3.2459 5.7301 1.4981 C 0 0 0 0 0 0 -2.2236 5.2758 0.6471 C 0 0 0 0 0 0 -2.3982 4.0870 -0.0850 C 0 0 0 0 0 0 -3.6035 3.3555 0.0122 C 0 0 0 0 0 0 -3.7409 2.1878 -0.7016 O 0 0 0 0 0 0 -4.0150 2.2440 -2.0241 C 0 0 0 0 0 0 -4.1832 3.2917 -2.6480 O 0 0 0 0 0 0 -4.1736 0.8856 -2.5750 C 0 0 0 0 0 0 -4.1673 0.5523 -3.8835 C 0 0 0 0 0 0 -3.9237 1.2920 -5.0849 C 0 0 0 0 0 0 -4.3591 1.1129 -6.3693 C 0 0 0 0 0 0 -3.8043 2.1722 -7.1400 C 0 0 0 0 0 0 -3.0705 2.9241 -6.2681 C 0 0 0 0 0 0 -3.1311 2.3978 -5.0159 O 0 0 0 0 0 0 -3.0089 7.3290 2.4993 Br 0 0 0 0 0 0 -9.5243 10.6705 -1.0839 H 0 0 0 0 0 0 -10.7807 10.1810 0.0509 H 0 0 0 0 0 0 -9.3460 11.0180 0.6401 H 0 0 0 0 0 0 -10.5448 7.4497 0.5773 H 0 0 0 0 0 0 -6.5141 5.3702 0.4591 H 0 0 0 0 0 0 -5.7665 1.9481 1.1385 H 0 0 0 0 0 0 -5.2021 5.3508 2.2971 H 0 0 0 0 0 0 -1.3057 5.8387 0.5598 H 0 0 0 0 0 0 -1.6094 3.7408 -0.7372 H 0 0 0 0 0 0 -4.3277 0.0973 -1.8537 H 0 0 0 0 0 0 -4.3436 -0.4946 -4.0791 H 0 0 0 0 0 0 -5.0053 0.3183 -6.7122 H 0 0 0 0 0 0 -3.9307 2.3643 -8.1954 H 0 0 0 0 0 0 -2.4753 3.8210 -6.3610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970217 > 31.213 > 0.000123136 > 1 > ZINC03970217-4916 $$$$ ZINC03970218 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.4034 -0.9825 -2.0087 C 0 0 0 0 0 0 -2.4392 -0.0073 -1.4073 C 0 0 0 0 0 0 -1.1602 -0.2712 -0.8348 C 0 0 0 0 0 0 -0.7262 0.9686 -0.4685 C 0 0 0 0 0 0 -1.7047 1.8804 -0.7875 N 0 0 0 0 0 0 -1.6970 2.8679 -0.5786 H 0 0 0 0 0 0 -2.7622 1.2824 -1.3728 N 0 0 0 0 0 0 0.5858 1.2635 0.1487 C 0 0 0 0 0 0 1.2139 0.3893 0.7474 O 0 0 0 0 0 0 1.0559 2.5041 -0.0580 N 0 0 0 0 0 0 2.3232 2.8809 0.2298 N 0 0 0 0 0 0 2.7354 3.9990 -0.2502 C 0 0 0 0 0 0 4.1550 4.3999 -0.2024 C 0 0 0 0 0 0 4.4294 5.7813 -0.0970 C 0 0 0 0 0 0 5.7538 6.2507 -0.0392 C 0 0 0 0 0 0 6.8252 5.3432 -0.0897 C 0 0 0 0 0 0 6.5698 3.9651 -0.2103 C 0 0 0 0 0 0 5.2463 3.4810 -0.2878 C 0 0 0 0 0 0 5.0824 2.1195 -0.4125 O 0 0 0 0 0 0 4.6124 1.5940 -1.5677 C 0 0 0 0 0 0 4.4932 2.2250 -2.6199 O 0 0 0 0 0 0 4.3040 0.1667 -1.3968 C 0 0 0 0 0 0 3.3010 -0.4970 -2.0098 C 0 0 0 0 0 0 2.2308 -0.0927 -2.8733 C 0 0 0 0 0 0 1.3961 -0.8179 -3.6786 C 0 0 0 0 0 0 0.5110 0.1097 -4.2941 C 0 0 0 0 0 0 0.8745 1.3393 -3.8272 C 0 0 0 0 0 0 1.9162 1.2321 -2.9592 O 0 0 0 0 0 0 6.0928 8.1154 0.1148 Br 0 0 0 0 0 0 -3.0134 -1.9992 -1.9678 H 0 0 0 0 0 0 -4.3548 -0.9679 -1.4770 H 0 0 0 0 0 0 -3.6001 -0.7418 -3.0533 H 0 0 0 0 0 0 -0.6317 -1.2065 -0.7227 H 0 0 0 0 0 0 0.5363 3.1237 -0.6556 H 0 0 0 0 0 0 2.0337 4.6844 -0.7281 H 0 0 0 0 0 0 3.6224 6.4974 -0.0473 H 0 0 0 0 0 0 7.8417 5.7058 -0.0408 H 0 0 0 0 0 0 7.3964 3.2713 -0.2575 H 0 0 0 0 0 0 4.9427 -0.3798 -0.7201 H 0 0 0 0 0 0 3.2577 -1.5491 -1.7732 H 0 0 0 0 0 0 1.4163 -1.8903 -3.8043 H 0 0 0 0 0 0 -0.2889 -0.0950 -4.9904 H 0 0 0 0 0 0 0.5160 2.3431 -4.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970218 > 14.5182 > 7.10593e-05 > 1 > ZINC03970218-4917 $$$$ ZINC03970218 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6830 -0.9657 -1.6138 C 0 0 0 0 0 0 -2.5693 -0.0523 -1.2310 C 0 0 0 0 0 0 -1.3745 -0.3000 -0.6171 C 0 0 0 0 0 0 -0.7449 0.9763 -0.5318 C 0 0 0 0 0 0 -1.4973 1.9449 -1.0540 N 0 0 0 0 0 0 -3.3710 1.7951 -1.9184 H 0 0 0 0 0 0 -2.6059 1.3028 -1.4745 N 0 0 0 0 0 0 0.6222 1.1270 0.0759 C 0 0 0 0 0 0 1.2291 0.1773 0.5776 O 0 0 0 0 0 0 1.0918 2.3769 -0.0102 N 0 0 0 0 0 0 2.3761 2.7353 0.2234 N 0 0 0 0 0 0 2.7357 3.9094 -0.1531 C 0 0 0 0 0 0 4.1441 4.3524 -0.1350 C 0 0 0 0 0 0 4.3761 5.7352 0.0358 C 0 0 0 0 0 0 5.6848 6.2482 0.0741 C 0 0 0 0 0 0 6.7840 5.3837 -0.0607 C 0 0 0 0 0 0 6.5710 4.0057 -0.2461 C 0 0 0 0 0 0 5.2626 3.4794 -0.3054 C 0 0 0 0 0 0 5.1416 2.1215 -0.4956 O 0 0 0 0 0 0 4.6849 1.6412 -1.6748 C 0 0 0 0 0 0 4.5337 2.3214 -2.6918 O 0 0 0 0 0 0 4.4494 0.1926 -1.5861 C 0 0 0 0 0 0 3.4603 -0.4760 -2.2156 C 0 0 0 0 0 0 2.3481 -0.0581 -3.0165 C 0 0 0 0 0 0 1.5331 -0.7491 -3.8708 C 0 0 0 0 0 0 0.5788 0.1808 -4.3690 C 0 0 0 0 0 0 0.8847 1.3774 -3.7883 C 0 0 0 0 0 0 1.9612 1.2483 -2.9683 O 0 0 0 0 0 0 5.9663 8.1132 0.3168 Br 0 0 0 0 0 0 -4.6112 -0.6755 -1.1214 H 0 0 0 0 0 0 -3.8464 -0.9494 -2.6914 H 0 0 0 0 0 0 -3.4583 -1.9927 -1.3252 H 0 0 0 0 0 0 -0.9824 -1.2472 -0.2759 H 0 0 0 0 0 0 0.4858 3.0400 -0.4729 H 0 0 0 0 0 0 1.9892 4.6191 -0.5138 H 0 0 0 0 0 0 3.5473 6.4183 0.1511 H 0 0 0 0 0 0 7.7885 5.7792 -0.0265 H 0 0 0 0 0 0 7.4182 3.3450 -0.3577 H 0 0 0 0 0 0 5.1330 -0.3639 -0.9638 H 0 0 0 0 0 0 3.4692 -1.5427 -2.0524 H 0 0 0 0 0 0 1.6096 -1.8013 -4.1011 H 0 0 0 0 0 0 -0.2297 -0.0017 -5.0610 H 0 0 0 0 0 0 0.4611 2.3698 -3.8383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970218 > 26.366 > 9.66093e-05 > 1 > ZINC03970218-4918 $$$$ ZINC03970219 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.0987 9.3734 -3.1745 C 0 0 0 0 0 0 2.4552 8.2596 -2.4074 C 0 0 0 0 0 0 1.5302 8.3524 -1.3255 C 0 0 0 0 0 0 1.2866 7.0462 -1.0166 C 0 0 0 0 0 0 2.0128 6.2572 -1.8767 N 0 0 0 0 0 0 1.9793 5.2390 -1.9268 H 0 0 0 0 0 0 2.7389 7.0029 -2.7358 N 0 0 0 0 0 0 0.3803 6.5762 0.0558 C 0 0 0 0 0 0 -0.4908 7.3159 0.5136 O 0 0 0 0 0 0 0.6180 5.3415 0.5260 N 0 0 0 0 0 0 -0.1734 4.7020 1.4300 N 0 0 0 0 0 0 0.2127 3.5925 1.9590 C 0 0 0 0 0 0 1.5154 2.9461 1.7261 C 0 0 0 0 0 0 2.5459 3.1731 2.6629 C 0 0 0 0 0 0 3.8014 2.5582 2.5063 C 0 0 0 0 0 0 4.0346 1.7039 1.4141 C 0 0 0 0 0 0 3.0128 1.4697 0.4748 C 0 0 0 0 0 0 1.7555 2.0986 0.6127 C 0 0 0 0 0 0 0.7777 1.8371 -0.3174 O 0 0 0 0 0 0 0.7346 2.5759 -1.4451 C 0 0 0 0 0 0 1.5013 3.5139 -1.6880 O 0 0 0 0 0 0 -0.3516 2.1430 -2.3312 C 0 0 0 0 0 0 -0.5911 2.7578 -3.5038 C 0 0 0 0 0 0 -1.6069 2.4419 -4.4528 C 0 0 0 0 0 0 -1.9553 2.9928 -5.6547 C 0 0 0 0 0 0 -3.0617 2.2406 -6.1385 C 0 0 0 0 0 0 -3.3081 1.2846 -5.1949 C 0 0 0 0 0 0 -2.4297 1.3939 -4.1612 O 0 0 0 0 0 0 5.1793 2.8741 3.7772 Br 0 0 0 0 0 0 2.8364 9.3205 -4.2310 H 0 0 0 0 0 0 2.7810 10.3460 -2.7997 H 0 0 0 0 0 0 4.1846 9.3233 -3.0967 H 0 0 0 0 0 0 1.1103 9.2256 -0.8478 H 0 0 0 0 0 0 1.4017 4.8224 0.1602 H 0 0 0 0 0 0 -0.4653 3.0974 2.6551 H 0 0 0 0 0 0 2.3782 3.8213 3.5115 H 0 0 0 0 0 0 4.9984 1.2287 1.2997 H 0 0 0 0 0 0 3.1984 0.8112 -0.3616 H 0 0 0 0 0 0 -0.9647 1.3106 -2.0175 H 0 0 0 0 0 0 0.0397 3.5891 -3.7884 H 0 0 0 0 0 0 -1.4733 3.8364 -6.1276 H 0 0 0 0 0 0 -3.6089 2.3819 -7.0594 H 0 0 0 0 0 0 -4.0326 0.4879 -5.1034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970219 > 6.19169 > 0.000120886 > 1 > ZINC03970219-4919 $$$$ ZINC03970219 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.5205 10.7700 -0.9787 C 0 0 0 0 0 0 3.7102 9.5545 -0.6834 C 0 0 0 0 0 0 2.3924 9.4109 -0.3516 C 0 0 0 0 0 0 2.2159 8.0050 -0.1946 C 0 0 0 0 0 0 3.3425 7.3276 -0.4113 N 0 0 0 0 0 0 5.2082 8.0605 -0.9222 H 0 0 0 0 0 0 4.2442 8.2848 -0.7086 N 0 0 0 0 0 0 0.8828 7.4234 0.1854 C 0 0 0 0 0 0 -0.1018 8.1245 0.4250 O 0 0 0 0 0 0 0.9057 6.0873 0.2348 N 0 0 0 0 0 0 -0.1288 5.2841 0.5972 N 0 0 0 0 0 0 0.0534 4.0117 0.7028 C 0 0 0 0 0 0 1.3436 3.2947 0.5924 C 0 0 0 0 0 0 2.4832 3.7542 1.2943 C 0 0 0 0 0 0 3.7047 3.0620 1.2123 C 0 0 0 0 0 0 3.7984 1.8896 0.4426 C 0 0 0 0 0 0 2.6686 1.4118 -0.2466 C 0 0 0 0 0 0 1.4440 2.1137 -0.1886 C 0 0 0 0 0 0 0.3546 1.6091 -0.8586 O 0 0 0 0 0 0 0.2041 1.8770 -2.1738 C 0 0 0 0 0 0 0.9889 2.5488 -2.8461 O 0 0 0 0 0 0 -1.0212 1.2633 -2.7010 C 0 0 0 0 0 0 -1.3843 1.4062 -3.9885 C 0 0 0 0 0 0 -2.5396 0.8668 -4.6264 C 0 0 0 0 0 0 -3.0147 0.9480 -5.9060 C 0 0 0 0 0 0 -4.2228 0.1972 -5.9374 C 0 0 0 0 0 0 -4.3972 -0.2878 -4.6727 C 0 0 0 0 0 0 -3.3796 0.1112 -3.8620 O 0 0 0 0 0 0 5.2259 3.7041 2.1551 Br 0 0 0 0 0 0 4.9318 10.7280 -1.9873 H 0 0 0 0 0 0 3.9104 11.6704 -0.9036 H 0 0 0 0 0 0 5.3474 10.8669 -0.2749 H 0 0 0 0 0 0 1.6460 10.1830 -0.2317 H 0 0 0 0 0 0 1.7868 5.6539 -0.0080 H 0 0 0 0 0 0 -0.8290 3.3961 0.8809 H 0 0 0 0 0 0 2.4268 4.6387 1.9130 H 0 0 0 0 0 0 4.7364 1.3568 0.3857 H 0 0 0 0 0 0 2.7442 0.5082 -0.8340 H 0 0 0 0 0 0 -1.6340 0.6869 -2.0236 H 0 0 0 0 0 0 -0.7469 1.9916 -4.6372 H 0 0 0 0 0 0 -2.5492 1.4841 -6.7203 H 0 0 0 0 0 0 -4.8815 0.0336 -6.7780 H 0 0 0 0 0 0 -5.1509 -0.9011 -4.1999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970219 > 23.838 > 4.67345e-05 > 1 > ZINC03970219-4920 $$$$ ZINC03970234 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.1516 -2.1388 0.0839 C 0 0 0 0 0 0 -3.5181 -0.6671 0.0335 C 0 0 0 0 0 0 -4.8512 -0.2143 0.0527 C 0 0 0 0 0 0 -5.9605 -1.0852 0.1204 C 0 0 0 0 0 0 -7.2716 -0.5740 0.1364 C 0 0 0 0 0 0 -7.4607 0.8283 0.0835 C 0 0 0 0 0 0 -6.3497 1.6902 0.0163 C 0 0 0 0 0 0 -5.0384 1.1838 -0.0000 C 0 0 0 0 0 0 -3.9908 2.0213 -0.0643 N 0 0 0 0 0 0 -2.7745 1.4840 -0.0781 C 0 0 0 0 0 0 -2.4863 0.1930 -0.0313 N 0 0 0 0 0 0 -1.6659 2.3036 -0.1438 N 0 0 0 0 0 0 -1.4498 3.6765 -0.2172 C 0 0 0 0 0 0 -0.2702 4.2085 -0.2680 N 0 0 0 0 0 0 -3.4942 4.0331 -0.1878 H 0 0 0 0 0 0 -0.1360 5.6014 -0.3562 C 0 0 0 0 0 0 -1.2245 6.4067 -0.3614 C 0 0 0 0 0 0 -2.5639 5.8318 -0.2968 C 0 0 0 0 0 0 -3.6025 6.4888 -0.2946 O 0 0 0 0 0 0 -2.5889 4.4863 -0.2315 N 0 0 0 0 0 0 1.2694 6.1621 -0.4120 C 0 0 0 0 0 0 1.7654 6.5590 -2.1116 S 0 0 0 0 0 0 3.3411 7.3563 -2.0589 C 0 0 0 0 0 0 4.1372 7.3429 -0.8932 C 0 0 0 0 0 0 5.3896 7.9890 -0.8896 C 0 0 0 0 0 0 5.8492 8.6466 -2.0468 C 0 0 0 0 0 0 5.0572 8.6579 -3.2107 C 0 0 0 0 0 0 3.8051 8.0121 -3.2160 C 0 0 0 0 0 0 7.3820 9.4361 -2.0384 Cl 0 0 0 0 0 0 -8.2917 -1.4941 0.2035 O 0 0 0 0 0 0 -9.6289 -1.0153 0.2182 C 0 0 0 0 0 0 -3.5286 -2.5927 1.0003 H 0 0 0 0 0 0 -3.5792 -2.6657 -0.7691 H 0 0 0 0 0 0 -2.0706 -2.2809 0.0587 H 0 0 0 0 0 0 -5.8282 -2.1556 0.1610 H 0 0 0 0 0 0 -8.4465 1.2668 0.0931 H 0 0 0 0 0 0 -6.4957 2.7586 -0.0242 H 0 0 0 0 0 0 -0.8382 1.7319 -0.1469 H 0 0 0 0 0 0 -1.1137 7.4787 -0.4256 H 0 0 0 0 0 0 1.3260 7.0616 0.2021 H 0 0 0 0 0 0 1.9666 5.4363 0.0079 H 0 0 0 0 0 0 3.8080 6.8398 0.0019 H 0 0 0 0 0 0 6.0008 7.9796 0.0008 H 0 0 0 0 0 0 5.4106 9.1611 -4.0985 H 0 0 0 0 0 0 3.1977 8.0202 -4.1094 H 0 0 0 0 0 0 -10.3133 -1.8621 0.2717 H 0 0 0 0 0 0 -9.8177 -0.3846 1.0880 H 0 0 0 0 0 0 -9.8641 -0.4596 -0.6905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 39 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03970234 > -125.308 > 7.57891e-05 > 1 > ZINC03970234-4921 $$$$ ZINC03970400 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.5688 -9.1324 0.6724 C 0 0 0 0 0 0 6.5848 -9.5031 -0.3419 N 0 0 0 0 0 0 7.0551 -10.5011 -1.2998 C 0 0 0 0 0 0 5.3372 -8.9662 -0.3899 C 0 0 0 0 0 0 4.8102 -8.2482 0.7091 C 0 0 0 0 0 0 3.5179 -7.6909 0.6594 C 0 0 0 0 0 0 2.7134 -7.8377 -0.4906 C 0 0 0 0 0 0 3.2335 -8.5522 -1.5878 C 0 0 0 0 0 0 4.5257 -9.1097 -1.5395 C 0 0 0 0 0 0 1.3653 -7.2550 -0.6089 C 0 0 0 0 0 0 0.8910 -6.1129 -0.0653 C 0 0 0 0 0 0 -0.4891 -5.6856 -0.2405 C 0 0 0 0 0 0 -1.3640 -6.2952 -0.8515 O 0 0 0 0 0 0 -0.7262 -4.5179 0.3515 N 0 0 0 0 0 0 0.2900 -3.8680 1.0168 C 0 0 0 0 0 0 0.1406 -2.7282 1.6164 N 0 0 0 0 0 0 -1.1946 -2.2032 1.5140 N 0 0 0 0 0 0 -1.3214 -0.9314 1.5699 C 0 0 0 0 0 0 -0.3137 0.1364 1.8446 C 0 0 0 0 0 0 0.6923 -0.0386 2.8256 C 0 0 0 0 0 0 1.6287 0.9764 3.0989 C 0 0 0 0 0 0 1.5657 2.1937 2.3991 C 0 0 0 0 0 0 0.5624 2.3943 1.4341 C 0 0 0 0 0 0 -0.3773 1.3787 1.1590 C 0 0 0 0 0 0 -1.3398 1.6238 0.2180 O 0 0 0 0 0 0 1.7629 -4.8902 0.8703 S 0 0 0 0 0 0 7.3383 -9.6166 1.6222 H 0 0 0 0 0 0 8.5813 -9.4191 0.3855 H 0 0 0 0 0 0 7.5766 -8.0527 0.8286 H 0 0 0 0 0 0 6.2878 -11.2547 -1.4825 H 0 0 0 0 0 0 7.3074 -10.0285 -2.2498 H 0 0 0 0 0 0 7.9396 -11.0289 -0.9411 H 0 0 0 0 0 0 5.3815 -8.1238 1.6156 H 0 0 0 0 0 0 3.1477 -7.1723 1.5294 H 0 0 0 0 0 0 2.6427 -8.6718 -2.4842 H 0 0 0 0 0 0 4.8832 -9.6384 -2.4092 H 0 0 0 0 0 0 0.6654 -7.8620 -1.1685 H 0 0 0 0 0 0 -1.6387 -4.0936 0.3240 H 0 0 0 0 0 0 -2.3232 -0.5352 1.3833 H 0 0 0 0 0 0 0.7453 -0.9620 3.3836 H 0 0 0 0 0 0 2.3917 0.8192 3.8479 H 0 0 0 0 0 0 2.2828 2.9749 2.6067 H 0 0 0 0 0 0 0.5227 3.3381 0.9107 H 0 0 0 0 0 0 -1.2573 2.4664 -0.2017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC03970400 > 4.97659 > 6.94138e-05 > 1 > ZINC03970400-4922 $$$$ ZINC03970892 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.1019 0.7274 2.6438 C 0 0 0 0 0 0 3.2907 1.2762 2.1274 C 0 0 0 0 0 0 3.8006 0.8239 0.8948 C 0 0 0 0 0 0 3.1208 -0.1757 0.1610 C 0 0 0 0 0 0 1.9387 -0.7305 0.6946 C 0 0 0 0 0 0 1.4275 -0.2789 1.9271 C 0 0 0 0 0 0 3.5781 -0.6636 -1.0112 N 0 0 0 0 0 0 4.5399 -0.1368 -1.8725 C 0 0 0 0 0 0 5.4429 -0.9288 -2.5019 C 0 0 0 0 0 0 6.4075 -0.4277 -3.4281 C 0 0 0 0 0 0 7.1759 0.0232 -4.1695 N 0 0 0 0 0 0 5.4889 -2.3859 -2.3489 C 0 0 0 0 0 0 4.4412 -3.1843 -2.5922 N 0 0 0 0 0 0 4.8455 -4.4636 -2.2393 N 0 0 0 0 0 0 6.1067 -4.3553 -1.8079 C 0 0 0 0 0 0 6.5374 -3.0780 -1.8649 N 0 0 0 0 0 0 7.7343 -2.5203 -1.3657 C 0 0 0 0 0 0 8.7977 -2.2086 -2.2401 C 0 0 0 0 0 0 9.9816 -1.6409 -1.7315 C 0 0 0 0 0 0 10.1054 -1.3845 -0.3520 C 0 0 0 0 0 0 9.0437 -1.6928 0.5208 C 0 0 0 0 0 0 7.8572 -2.2576 0.0149 C 0 0 0 0 0 0 6.8523 -5.4301 -1.3129 N 0 0 0 0 0 0 8.3042 -5.6067 -1.2299 C 0 0 0 0 0 0 8.7492 -5.8405 0.2259 C 0 0 0 0 0 0 8.1106 -7.0104 0.7268 O 0 0 0 0 0 0 6.6910 -6.9079 0.6661 C 0 0 0 0 0 0 6.2483 -6.6561 -0.7888 C 0 0 0 0 0 0 4.6156 1.6255 -2.2316 S 0 0 0 0 0 0 1.7100 1.0751 3.5891 H 0 0 0 0 0 0 3.8156 2.0435 2.6776 H 0 0 0 0 0 0 4.7239 1.2469 0.5305 H 0 0 0 0 0 0 1.4074 -1.5028 0.1576 H 0 0 0 0 0 0 0.5167 -0.7053 2.3214 H 0 0 0 0 0 0 3.2382 -1.5925 -1.2417 H 0 0 0 0 0 0 8.7115 -2.3998 -3.3009 H 0 0 0 0 0 0 10.7939 -1.3982 -2.4020 H 0 0 0 0 0 0 11.0148 -0.9474 0.0362 H 0 0 0 0 0 0 9.1386 -1.4935 1.5788 H 0 0 0 0 0 0 7.0446 -2.4916 0.6886 H 0 0 0 0 0 0 8.5902 -6.4671 -1.8367 H 0 0 0 0 0 0 8.8432 -4.7677 -1.6598 H 0 0 0 0 0 0 8.5104 -4.9809 0.8536 H 0 0 0 0 0 0 9.8294 -5.9799 0.2725 H 0 0 0 0 0 0 6.3450 -6.1058 1.3202 H 0 0 0 0 0 0 6.2530 -7.8341 1.0386 H 0 0 0 0 0 0 5.1599 -6.5924 -0.8255 H 0 0 0 0 0 0 6.5250 -7.5015 -1.4203 H 0 0 0 0 0 0 5.6194 1.6188 -3.1178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03970892 > 75.291 > 9.69322e-05 > 1 > ZINC03970892-4923 $$$$ ZINC03970893 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7271 1.4608 -3.3785 C 0 0 0 0 0 0 1.9985 0.4732 -2.6641 O 0 0 0 0 0 0 1.2189 0.8806 -1.6045 C 0 0 0 0 0 0 0.5351 -0.1232 -0.8926 C 0 0 0 0 0 0 -0.2843 0.2009 0.2053 C 0 0 0 0 0 0 -0.4284 1.5396 0.6195 C 0 0 0 0 0 0 0.2416 2.5527 -0.1017 C 0 0 0 0 0 0 1.0618 2.2286 -1.1998 C 0 0 0 0 0 0 -1.2447 1.7981 1.6623 N 0 0 0 0 0 0 -1.3580 2.9555 2.4321 C 0 0 0 0 0 0 -2.5611 3.4088 2.8636 C 0 0 0 0 0 0 -2.7072 4.5607 3.6951 C 0 0 0 0 0 0 -2.7776 5.5036 4.3654 N 0 0 0 0 0 0 -3.8314 2.7352 2.5780 C 0 0 0 0 0 0 -4.0670 1.4519 2.8811 N 0 0 0 0 0 0 -5.3229 1.1621 2.3681 N 0 0 0 0 0 0 -5.7631 2.2852 1.7910 C 0 0 0 0 0 0 -4.8613 3.2823 1.9049 N 0 0 0 0 0 0 -4.8707 4.5612 1.3073 C 0 0 0 0 0 0 -5.2195 5.7015 2.0626 C 0 0 0 0 0 0 -5.2132 6.9732 1.4579 C 0 0 0 0 0 0 -4.8603 7.1077 0.1009 C 0 0 0 0 0 0 -4.5100 5.9705 -0.6529 C 0 0 0 0 0 0 -4.5119 4.6979 -0.0502 C 0 0 0 0 0 0 -6.9820 2.3825 1.1122 N 0 0 0 0 0 0 -7.8106 3.5583 0.8350 C 0 0 0 0 0 0 -8.0265 3.7368 -0.6794 C 0 0 0 0 0 0 -8.6748 2.5800 -1.1979 O 0 0 0 0 0 0 -7.9223 1.3953 -0.9538 C 0 0 0 0 0 0 -7.6918 1.2270 0.5611 C 0 0 0 0 0 0 0.0916 3.8974 2.9342 S 0 0 0 0 0 0 3.4288 1.9863 -2.7292 H 0 0 0 0 0 0 3.3054 0.9804 -4.1676 H 0 0 0 0 0 0 2.0606 2.1831 -3.8517 H 0 0 0 0 0 0 0.6426 -1.1549 -1.1933 H 0 0 0 0 0 0 -0.7938 -0.5932 0.7312 H 0 0 0 0 0 0 0.1272 3.5909 0.1676 H 0 0 0 0 0 0 1.5561 3.0359 -1.7170 H 0 0 0 0 0 0 -1.9311 1.0731 1.8503 H 0 0 0 0 0 0 -5.4903 5.6089 3.1054 H 0 0 0 0 0 0 -5.4760 7.8466 2.0378 H 0 0 0 0 0 0 -4.8553 8.0851 -0.3611 H 0 0 0 0 0 0 -4.2376 6.0748 -1.6935 H 0 0 0 0 0 0 -4.2419 3.8280 -0.6327 H 0 0 0 0 0 0 -8.7776 3.4317 1.3243 H 0 0 0 0 0 0 -7.3932 4.4633 1.2665 H 0 0 0 0 0 0 -7.0799 3.9031 -1.1954 H 0 0 0 0 0 0 -8.6523 4.6086 -0.8712 H 0 0 0 0 0 0 -6.9714 1.4387 -1.4875 H 0 0 0 0 0 0 -8.4708 0.5400 -1.3490 H 0 0 0 0 0 0 -7.1262 0.3111 0.7372 H 0 0 0 0 0 0 -8.6445 1.1003 1.0772 H 0 0 0 0 0 0 -0.5105 4.8327 3.6797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03970893 > 72.2973 > 5.44676e-05 > 1 > ZINC03970893-4924 $$$$ ZINC03971393 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5647 3.5314 18.1856 C 0 0 0 0 0 0 2.3529 2.9194 16.7998 C 0 0 0 0 0 0 1.0088 3.1567 16.4077 O 0 0 0 0 0 0 0.5903 2.6809 15.1845 C 0 0 0 0 0 0 -0.7547 2.9151 14.8374 C 0 0 0 0 0 0 -1.2718 2.4677 13.6071 C 0 0 0 0 0 0 -0.4401 1.7846 12.6953 C 0 0 0 0 0 0 0.9028 1.5323 13.0409 C 0 0 0 0 0 0 1.4180 1.9795 14.2729 C 0 0 0 0 0 0 -0.9407 1.3393 11.4698 N 0 0 0 0 0 0 -1.0082 2.1742 10.4819 C 0 0 0 0 0 0 -0.5878 3.4938 10.5649 N 0 0 0 0 0 0 -0.6876 4.2743 9.4887 C 0 0 0 0 0 0 -0.2862 5.4340 9.4583 O 0 0 0 0 0 0 -1.3342 3.6016 8.2851 C 0 0 2 0 0 0 -2.3050 4.0805 8.1508 H 0 0 0 0 0 0 -1.6034 1.8941 8.7979 S 0 0 0 0 0 0 -0.4629 3.7166 7.0131 C 0 0 0 0 0 0 -1.2596 3.5419 5.7205 C 0 0 0 0 0 0 -2.4119 3.9628 5.6556 O 0 0 0 0 0 0 -0.6093 2.9399 4.7088 N 0 0 0 0 0 0 -1.0729 2.6200 3.4029 C 0 0 0 0 0 0 -2.4422 2.5255 3.0554 C 0 0 0 0 0 0 -2.8197 2.1805 1.7437 C 0 0 0 0 0 0 -1.8388 1.9204 0.7690 C 0 0 0 0 0 0 -0.4733 2.0024 1.1060 C 0 0 0 0 0 0 -0.0962 2.3457 2.4207 C 0 0 0 0 0 0 0.5854 1.7167 0.0606 C 0 0 0 0 0 0 3.5865 3.3740 18.5307 H 0 0 0 0 0 0 2.3766 4.6051 18.1701 H 0 0 0 0 0 0 1.8904 3.0838 18.9160 H 0 0 0 0 0 0 2.5554 1.8479 16.8373 H 0 0 0 0 0 0 3.0435 3.3750 16.0884 H 0 0 0 0 0 0 -1.3974 3.4405 15.5286 H 0 0 0 0 0 0 -2.3095 2.6508 13.3678 H 0 0 0 0 0 0 1.5446 0.9925 12.3596 H 0 0 0 0 0 0 2.4521 1.7677 14.4959 H 0 0 0 0 0 0 -0.1907 3.8506 11.4197 H 0 0 0 0 0 0 0.3581 3.0007 7.0579 H 0 0 0 0 0 0 -0.0063 4.7061 6.9584 H 0 0 0 0 0 0 0.3573 2.7203 4.8842 H 0 0 0 0 0 0 -3.2230 2.7050 3.7792 H 0 0 0 0 0 0 -3.8670 2.1134 1.4876 H 0 0 0 0 0 0 -2.1407 1.6555 -0.2344 H 0 0 0 0 0 0 0.9536 2.4032 2.6685 H 0 0 0 0 0 0 0.8774 0.6670 0.0976 H 0 0 0 0 0 0 1.4729 2.3276 0.2281 H 0 0 0 0 0 0 0.2137 1.9343 -0.9412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971393 > 15_R_17_13_18_16 > -21.815 > 7.78788e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03971393-4925 $$$$ ZINC03971395 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6501 -5.8747 -8.4314 C 0 0 0 0 0 0 -0.0168 -6.0464 -7.0497 C 0 0 0 0 0 0 1.2113 -5.3339 -7.0296 O 0 0 0 0 0 0 1.9564 -5.3481 -5.8707 C 0 0 0 0 0 0 3.1690 -4.6313 -5.8852 C 0 0 0 0 0 0 3.9956 -4.5867 -4.7466 C 0 0 0 0 0 0 3.6134 -5.2547 -3.5659 C 0 0 0 0 0 0 2.4088 -5.9896 -3.5478 C 0 0 0 0 0 0 1.5829 -6.0329 -4.6877 C 0 0 0 0 0 0 4.4399 -5.2138 -2.4451 N 0 0 0 0 0 0 4.1282 -4.3517 -1.5368 C 0 0 0 0 0 0 4.9084 -4.2509 -0.4038 N 0 0 0 0 0 0 4.5849 -3.3483 0.5236 C 0 0 0 0 0 0 5.2557 -3.1523 1.5328 O 0 0 0 0 0 0 3.3119 -2.5657 0.2242 C 0 0 2 0 0 0 2.5696 -2.8946 0.9526 H 0 0 0 0 0 0 2.7966 -3.1246 -1.4098 S 0 0 0 0 0 0 3.5337 -1.0376 0.2915 C 0 0 0 0 0 0 2.2401 -0.2591 0.5263 C 0 0 0 0 0 0 1.4033 -0.6997 1.3104 O 0 0 0 0 0 0 2.1203 0.8986 -0.1479 N 0 0 0 0 0 0 1.0447 1.8288 -0.1566 C 0 0 0 0 0 0 1.3208 3.1302 -0.6280 C 0 0 0 0 0 0 0.3026 4.1008 -0.6868 C 0 0 0 0 0 0 -1.0053 3.7775 -0.2811 C 0 0 0 0 0 0 -1.2972 2.4792 0.1817 C 0 0 0 0 0 0 -0.2770 1.5071 0.2380 C 0 0 0 0 0 0 -2.7055 2.1225 0.6111 C 0 0 0 0 0 0 -0.8390 -4.8225 -8.6451 H 0 0 0 0 0 0 0.0058 -6.2624 -9.2111 H 0 0 0 0 0 0 -1.5993 -6.4065 -8.4953 H 0 0 0 0 0 0 0.1544 -7.1061 -6.8538 H 0 0 0 0 0 0 -0.6936 -5.6608 -6.2856 H 0 0 0 0 0 0 3.4677 -4.1122 -6.7837 H 0 0 0 0 0 0 4.9239 -4.0357 -4.7840 H 0 0 0 0 0 0 2.1114 -6.5224 -2.6564 H 0 0 0 0 0 0 0.6683 -6.6016 -4.6280 H 0 0 0 0 0 0 5.7245 -4.8290 -0.2883 H 0 0 0 0 0 0 4.0352 -0.6921 -0.6128 H 0 0 0 0 0 0 4.1945 -0.7894 1.1235 H 0 0 0 0 0 0 2.9220 1.1675 -0.6940 H 0 0 0 0 0 0 2.3176 3.4007 -0.9438 H 0 0 0 0 0 0 0.5247 5.0958 -1.0438 H 0 0 0 0 0 0 -1.7818 4.5276 -0.3298 H 0 0 0 0 0 0 -0.5312 0.5151 0.5803 H 0 0 0 0 0 0 -2.6888 1.4066 1.4337 H 0 0 0 0 0 0 -3.2494 3.0059 0.9465 H 0 0 0 0 0 0 -3.2511 1.6769 -0.2209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971395 > 15_R_17_13_18_16 > -23.5178 > 6.83725e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03971395-4926 $$$$ ZINC03971397 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.5203 0.8381 -2.9119 C 0 0 0 0 0 0 2.6321 1.7564 -2.0708 C 0 0 0 0 0 0 1.4735 1.0295 -1.6887 O 0 0 0 0 0 0 0.5331 1.6618 -0.9053 C 0 0 0 0 0 0 -0.5859 0.9001 -0.5155 C 0 0 0 0 0 0 -1.5995 1.4619 0.2833 C 0 0 0 0 0 0 -1.5120 2.8078 0.6961 C 0 0 0 0 0 0 -0.3884 3.5729 0.3237 C 0 0 0 0 0 0 0.6256 3.0085 -0.4742 C 0 0 0 0 0 0 -2.5151 3.3775 1.4835 N 0 0 0 0 0 0 -3.5739 3.8451 0.9025 C 0 0 0 0 0 0 -3.7631 3.8275 -0.4713 N 0 0 0 0 0 0 -4.8828 4.3462 -0.9735 C 0 0 0 0 0 0 -5.0954 4.4627 -2.1793 O 0 0 0 0 0 0 -5.8882 4.8225 0.0716 C 0 0 1 0 0 0 -6.7399 4.1401 0.0766 H 0 0 0 0 0 0 -5.0224 4.6346 1.6417 S 0 0 0 0 0 0 -6.3334 6.2779 -0.1877 C 0 0 0 0 0 0 -7.6083 6.3411 -1.0276 C 0 0 0 0 0 0 -8.6748 6.5854 -0.4700 O 0 0 0 0 0 0 -7.4655 6.1093 -2.3438 N 0 0 0 0 0 0 -8.4482 6.1081 -3.3686 C 0 0 0 0 0 0 -9.6846 6.7899 -3.2704 C 0 0 0 0 0 0 -10.5991 6.7557 -4.3405 C 0 0 0 0 0 0 -10.2863 6.0507 -5.5178 C 0 0 0 0 0 0 -9.0519 5.3804 -5.6301 C 0 0 0 0 0 0 -8.1376 5.4133 -4.5571 C 0 0 0 0 0 0 -8.7118 4.6210 -6.8960 C 0 0 0 0 0 0 3.8176 -0.0434 -2.3435 H 0 0 0 0 0 0 2.9952 0.4991 -3.8051 H 0 0 0 0 0 0 4.4262 1.3540 -3.2299 H 0 0 0 0 0 0 2.3551 2.6348 -2.6558 H 0 0 0 0 0 0 3.1809 2.0901 -1.1887 H 0 0 0 0 0 0 -0.6616 -0.1306 -0.8299 H 0 0 0 0 0 0 -2.4429 0.8542 0.5783 H 0 0 0 0 0 0 -0.2996 4.5990 0.6507 H 0 0 0 0 0 0 1.4666 3.6304 -0.7385 H 0 0 0 0 0 0 -3.0429 3.4682 -1.0784 H 0 0 0 0 0 0 -6.5420 6.7733 0.7613 H 0 0 0 0 0 0 -5.5480 6.8664 -0.6646 H 0 0 0 0 0 0 -6.5479 5.7825 -2.6256 H 0 0 0 0 0 0 -9.9496 7.3493 -2.3856 H 0 0 0 0 0 0 -11.5427 7.2744 -4.2558 H 0 0 0 0 0 0 -10.9966 6.0296 -6.3320 H 0 0 0 0 0 0 -7.1939 4.8937 -4.6469 H 0 0 0 0 0 0 -9.1999 5.0685 -7.7623 H 0 0 0 0 0 0 -7.6365 4.6263 -7.0768 H 0 0 0 0 0 0 -9.0414 3.5851 -6.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971397 > 15_S_17_13_18_16 > -25.9076 > 0.000142085 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03971397-4927 $$$$ ZINC03971399 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4356 -3.8341 9.1338 C 0 0 0 0 0 0 5.9526 -2.5981 8.3956 C 0 0 0 0 0 0 6.7057 -3.0314 7.2726 O 0 0 0 0 0 0 7.2715 -2.0763 6.4564 C 0 0 0 0 0 0 8.0178 -2.5410 5.3559 C 0 0 0 0 0 0 8.6319 -1.6390 4.4667 C 0 0 0 0 0 0 8.4966 -0.2477 4.6609 C 0 0 0 0 0 0 7.7652 0.2251 5.7691 C 0 0 0 0 0 0 7.1524 -0.6789 6.6585 C 0 0 0 0 0 0 9.1076 0.6591 3.7970 N 0 0 0 0 0 0 8.5099 0.8757 2.6737 C 0 0 0 0 0 0 9.0619 1.7649 1.7754 N 0 0 0 0 0 0 8.4309 1.9918 0.6221 C 0 0 0 0 0 0 8.8203 2.8093 -0.2067 O 0 0 0 0 0 0 7.1719 1.1578 0.4181 C 0 0 1 0 0 0 7.3984 0.4487 -0.3793 H 0 0 0 0 0 0 6.9675 0.2416 1.9566 S 0 0 0 0 0 0 5.9422 2.0277 0.0713 C 0 0 0 0 0 0 4.8429 1.2456 -0.6461 C 0 0 0 0 0 0 5.1492 0.4077 -1.4905 O 0 0 0 0 0 0 3.5804 1.5594 -0.3047 N 0 0 0 0 0 0 2.3564 1.0070 -0.7731 C 0 0 0 0 0 0 2.2541 -0.2561 -1.4045 C 0 0 0 0 0 0 1.0002 -0.7417 -1.8220 C 0 0 0 0 0 0 -0.1626 0.0210 -1.6073 C 0 0 0 0 0 0 -0.0742 1.2731 -0.9675 C 0 0 0 0 0 0 1.1823 1.7595 -0.5516 C 0 0 0 0 0 0 -1.3243 2.0968 -0.7344 C 0 0 0 0 0 0 4.8020 -4.4386 8.4846 H 0 0 0 0 0 0 6.2620 -4.4595 9.4718 H 0 0 0 0 0 0 4.8489 -3.5510 10.0076 H 0 0 0 0 0 0 6.5759 -2.0044 9.0661 H 0 0 0 0 0 0 5.1101 -1.9833 8.0751 H 0 0 0 0 0 0 8.1217 -3.6039 5.1957 H 0 0 0 0 0 0 9.2049 -2.0213 3.6346 H 0 0 0 0 0 0 7.6704 1.2872 5.9412 H 0 0 0 0 0 0 6.5986 -0.2730 7.4904 H 0 0 0 0 0 0 9.9137 2.2548 1.9941 H 0 0 0 0 0 0 6.2306 2.8358 -0.6027 H 0 0 0 0 0 0 5.5541 2.5030 0.9725 H 0 0 0 0 0 0 3.4834 2.3212 0.3459 H 0 0 0 0 0 0 3.1220 -0.8753 -1.5746 H 0 0 0 0 0 0 0.9330 -1.7044 -2.3072 H 0 0 0 0 0 0 -1.1192 -0.3612 -1.9342 H 0 0 0 0 0 0 1.2388 2.7227 -0.0658 H 0 0 0 0 0 0 -1.2450 2.6731 0.1877 H 0 0 0 0 0 0 -1.4773 2.7899 -1.5620 H 0 0 0 0 0 0 -2.2043 1.4576 -0.6554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971399 > 15_S_17_13_18_16 > -23.3921 > 9.22975e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03971399-4928 $$$$ ZINC03971534 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.2012 -0.0204 7.0757 C 0 0 0 0 0 0 -7.6566 0.7938 5.8826 C 0 0 0 0 0 0 -7.6622 2.2020 5.9460 C 0 0 0 0 0 0 -8.0891 2.9584 4.8375 C 0 0 0 0 0 0 -8.5055 2.3144 3.6535 C 0 0 0 0 0 0 -8.5172 0.9031 3.5997 C 0 0 0 0 0 0 -8.0898 0.1465 4.7077 C 0 0 0 0 0 0 -8.9340 3.0727 2.5657 N 0 0 0 0 0 0 -8.0737 3.2527 1.6208 C 0 0 0 0 0 0 -8.4283 4.0001 0.5170 N 0 0 0 0 0 0 -7.5275 4.1929 -0.4478 C 0 0 0 0 0 0 -7.7397 4.8902 -1.4354 O 0 0 0 0 0 0 -6.1989 3.4817 -0.2200 C 0 0 2 0 0 0 -6.1389 2.6899 -0.9682 H 0 0 0 0 0 0 -6.3514 2.7201 1.4058 S 0 0 0 0 0 0 -4.9929 4.4423 -0.3158 C 0 0 0 0 0 0 -3.6943 3.7161 -0.6603 C 0 0 0 0 0 0 -3.6843 2.9068 -1.5839 O 0 0 0 0 0 0 -2.6275 4.0162 0.1019 N 0 0 0 0 0 0 -1.3001 3.5077 0.0282 C 0 0 0 0 0 0 -0.7503 2.9151 -1.1339 C 0 0 0 0 0 0 0.5794 2.4520 -1.1362 C 0 0 0 0 0 0 1.3826 2.5797 0.0156 C 0 0 0 0 0 0 0.8434 3.1813 1.1739 C 0 0 0 0 0 0 -0.4870 3.6440 1.1736 C 0 0 0 0 0 0 1.7950 3.3644 2.6043 Cl 0 0 0 0 0 0 2.8134 2.0748 -0.0010 C 0 0 0 0 0 0 -8.0497 -0.2473 7.7215 H 0 0 0 0 0 0 -6.7508 -0.9606 6.7561 H 0 0 0 0 0 0 -6.4600 0.5253 7.6603 H 0 0 0 0 0 0 -7.3438 2.7088 6.8453 H 0 0 0 0 0 0 -8.0955 4.0368 4.8991 H 0 0 0 0 0 0 -8.8528 0.3954 2.7071 H 0 0 0 0 0 0 -8.1003 -0.9323 4.6512 H 0 0 0 0 0 0 -9.3428 4.4157 0.4501 H 0 0 0 0 0 0 -4.8907 5.0156 0.6058 H 0 0 0 0 0 0 -5.1534 5.1713 -1.1117 H 0 0 0 0 0 0 -2.8064 4.6467 0.8667 H 0 0 0 0 0 0 -1.3272 2.8103 -2.0411 H 0 0 0 0 0 0 0.9774 1.9992 -2.0327 H 0 0 0 0 0 0 -0.8758 4.0991 2.0721 H 0 0 0 0 0 0 2.9548 1.3129 0.7661 H 0 0 0 0 0 0 3.0730 1.6364 -0.9647 H 0 0 0 0 0 0 3.5063 2.8933 0.1962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03971534 > 13_R_15_11_16_14 > -21.9774 > 9.47365e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03971534-4929 $$$$ ZINC03971535 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0053 0.4480 0.2801 C 0 0 0 0 0 0 -0.7018 1.0692 1.4667 C 0 0 0 0 0 0 -1.8416 0.4489 2.0173 C 0 0 0 0 0 0 -2.5000 1.0287 3.1189 C 0 0 0 0 0 0 -2.0322 2.2391 3.6722 C 0 0 0 0 0 0 -0.8811 2.8504 3.1278 C 0 0 0 0 0 0 -0.2230 2.2713 2.0259 C 0 0 0 0 0 0 -2.6865 2.7986 4.7681 N 0 0 0 0 0 0 -3.4959 3.7713 4.5153 C 0 0 0 0 0 0 -4.1812 4.3671 5.5536 N 0 0 0 0 0 0 -5.0261 5.3628 5.2813 C 0 0 0 0 0 0 -5.7200 5.9076 6.1349 O 0 0 0 0 0 0 -5.0722 5.7660 3.8124 C 0 0 1 0 0 0 -4.6171 6.7555 3.7493 H 0 0 0 0 0 0 -3.9975 4.5877 2.9733 S 0 0 0 0 0 0 -6.5117 5.7678 3.2502 C 0 0 0 0 0 0 -6.6599 6.6396 2.0044 C 0 0 0 0 0 0 -6.0932 7.7280 1.9556 O 0 0 0 0 0 0 -7.4444 6.1480 1.0290 N 0 0 0 0 0 0 -7.7547 6.7125 -0.2399 C 0 0 0 0 0 0 -8.9075 6.2331 -0.8968 C 0 0 0 0 0 0 -9.2680 6.7295 -2.1640 C 0 0 0 0 0 0 -8.4739 7.7069 -2.7978 C 0 0 0 0 0 0 -7.3101 8.1827 -2.1535 C 0 0 0 0 0 0 -6.9526 7.6852 -0.8852 C 0 0 0 0 0 0 -6.3052 9.3695 -2.9071 Cl 0 0 0 0 0 0 -8.8723 8.2352 -4.1635 C 0 0 0 0 0 0 -0.1144 -0.6358 0.2782 H 0 0 0 0 0 0 1.0731 0.6674 0.3052 H 0 0 0 0 0 0 -0.4051 0.8414 -0.6501 H 0 0 0 0 0 0 -2.2147 -0.4752 1.6004 H 0 0 0 0 0 0 -3.3681 0.5411 3.5378 H 0 0 0 0 0 0 -0.5001 3.7680 3.5521 H 0 0 0 0 0 0 0.6520 2.7538 1.6152 H 0 0 0 0 0 0 -4.0670 4.0402 6.4989 H 0 0 0 0 0 0 -6.8369 4.7465 3.0505 H 0 0 0 0 0 0 -7.2042 6.1720 3.9901 H 0 0 0 0 0 0 -7.9114 5.2817 1.2425 H 0 0 0 0 0 0 -9.5335 5.4848 -0.4327 H 0 0 0 0 0 0 -10.1588 6.3548 -2.6469 H 0 0 0 0 0 0 -6.0493 8.0626 -0.4304 H 0 0 0 0 0 0 -8.0873 8.0306 -4.8921 H 0 0 0 0 0 0 -9.7937 7.7747 -4.5200 H 0 0 0 0 0 0 -9.0276 9.3137 -4.1210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03971535 > 13_S_15_11_16_14 > -21.8278 > 9.46585e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03971535-4930 $$$$ ZINC03971536 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6234 9.7872 -0.0914 C 0 0 0 0 0 0 1.7610 8.2762 -0.0963 C 0 0 0 0 0 0 2.1250 7.6004 1.0874 C 0 0 0 0 0 0 2.2547 6.1983 1.0943 C 0 0 0 0 0 0 2.0120 5.4549 -0.0791 C 0 0 0 0 0 0 1.6646 6.1343 -1.2680 C 0 0 0 0 0 0 1.5332 7.5365 -1.2788 C 0 0 0 0 0 0 1.0934 8.3287 -2.7500 Cl 0 0 0 0 0 0 2.1562 4.0679 -0.0604 N 0 0 0 0 0 0 1.0677 3.3765 -0.0021 C 0 0 0 0 0 0 1.1415 1.9995 0.0219 N 0 0 0 0 0 0 0.0112 1.2945 0.0942 C 0 0 0 0 0 0 -0.0121 0.0702 0.1802 O 0 0 0 0 0 0 -1.2590 2.1362 0.0740 C 0 0 2 0 0 0 -1.7426 1.9400 -0.8839 H 0 0 0 0 0 0 -0.6838 3.8444 0.0859 S 0 0 0 0 0 0 -2.1956 1.8104 1.2598 C 0 0 0 0 0 0 -3.6459 2.2216 1.0081 C 0 0 0 0 0 0 -4.1211 2.1101 -0.1191 O 0 0 0 0 0 0 -4.3237 2.6685 2.0804 N 0 0 0 0 0 0 -5.6636 3.1371 2.1665 C 0 0 0 0 0 0 -6.2541 3.1742 3.4485 C 0 0 0 0 0 0 -7.5708 3.6448 3.6175 C 0 0 0 0 0 0 -8.3080 4.0914 2.5052 C 0 0 0 0 0 0 -7.7245 4.0703 1.2247 C 0 0 0 0 0 0 -6.4080 3.5999 1.0539 C 0 0 0 0 0 0 2.3214 10.2326 -0.8009 H 0 0 0 0 0 0 0.6117 10.0759 -0.3781 H 0 0 0 0 0 0 1.8286 10.2061 0.8938 H 0 0 0 0 0 0 2.3103 8.1533 1.9966 H 0 0 0 0 0 0 2.5408 5.6938 2.0062 H 0 0 0 0 0 0 1.4939 5.5824 -2.1805 H 0 0 0 0 0 0 2.0327 1.5313 0.0106 H 0 0 0 0 0 0 -2.2106 0.7348 1.4425 H 0 0 0 0 0 0 -1.8173 2.2725 2.1720 H 0 0 0 0 0 0 -3.8276 2.6274 2.9553 H 0 0 0 0 0 0 -5.7067 2.8354 4.3158 H 0 0 0 0 0 0 -8.0163 3.6630 4.6015 H 0 0 0 0 0 0 -9.3186 4.4524 2.6331 H 0 0 0 0 0 0 -8.2850 4.4174 0.3689 H 0 0 0 0 0 0 -5.9887 3.6110 0.0589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03971536 > 14_R_16_12_17_15 > -19.1039 > 8.22306e-05 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03971536-4931 $$$$ ZINC03971537 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.0717 4.0108 -7.9552 C 0 0 0 0 0 0 7.6898 3.1567 -6.8640 C 0 0 0 0 0 0 7.6416 1.7501 -6.9613 C 0 0 0 0 0 0 8.2112 0.9479 -5.9540 C 0 0 0 0 0 0 8.8265 1.5423 -4.8331 C 0 0 0 0 0 0 8.8896 2.9509 -4.7455 C 0 0 0 0 0 0 8.3203 3.7568 -5.7506 C 0 0 0 0 0 0 8.4065 5.4758 -5.5996 Cl 0 0 0 0 0 0 9.3972 0.7353 -3.8493 N 0 0 0 0 0 0 8.7172 0.5840 -2.7626 C 0 0 0 0 0 0 9.2249 -0.2042 -1.7511 N 0 0 0 0 0 0 8.5088 -0.3638 -0.6369 C 0 0 0 0 0 0 8.8570 -1.0941 0.2863 O 0 0 0 0 0 0 7.2076 0.4288 -0.6051 C 0 0 1 0 0 0 7.3413 1.2093 0.1452 H 0 0 0 0 0 0 7.0984 1.2066 -2.2275 S 0 0 0 0 0 0 5.9868 -0.4635 -0.2842 C 0 0 0 0 0 0 4.7946 0.3247 0.2570 C 0 0 0 0 0 0 4.9882 1.2846 0.9986 O 0 0 0 0 0 0 3.5803 -0.1201 -0.1128 N 0 0 0 0 0 0 2.2959 0.4014 0.2046 C 0 0 0 0 0 0 2.0727 1.7295 0.6433 C 0 0 0 0 0 0 0.7660 2.1781 0.9173 C 0 0 0 0 0 0 -0.3297 1.3111 0.7495 C 0 0 0 0 0 0 -0.1175 -0.0063 0.3026 C 0 0 0 0 0 0 1.1884 -0.4565 0.0280 C 0 0 0 0 0 0 7.8302 4.6468 -8.4126 H 0 0 0 0 0 0 6.6248 3.3995 -8.7392 H 0 0 0 0 0 0 6.2929 4.6506 -7.5392 H 0 0 0 0 0 0 7.1703 1.2775 -7.8106 H 0 0 0 0 0 0 8.1733 -0.1283 -6.0444 H 0 0 0 0 0 0 9.3739 3.4230 -3.9035 H 0 0 0 0 0 0 10.1093 -0.6732 -1.8584 H 0 0 0 0 0 0 6.2457 -1.1922 0.4854 H 0 0 0 0 0 0 5.7010 -1.0361 -1.1668 H 0 0 0 0 0 0 3.5759 -0.9665 -0.6576 H 0 0 0 0 0 0 2.8872 2.4268 0.7709 H 0 0 0 0 0 0 0.6070 3.1918 1.2551 H 0 0 0 0 0 0 -1.3312 1.6579 0.9611 H 0 0 0 0 0 0 -0.9579 -0.6723 0.1707 H 0 0 0 0 0 0 1.3285 -1.4717 -0.3131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03971537 > 14_S_16_12_17_15 > -19.1027 > 9.35248e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03971537-4932 $$$$ ZINC03971538 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8196 -7.5101 -0.3515 C 0 0 0 0 0 0 0.3146 -6.5338 -0.0223 C 0 0 0 0 0 0 -0.0957 -5.0917 -0.2483 C 0 0 0 0 0 0 -0.6881 -4.3517 0.7954 C 0 0 0 0 0 0 -1.0748 -3.0145 0.5838 C 0 0 0 0 0 0 -0.8646 -2.4036 -0.6709 C 0 0 0 0 0 0 -0.2888 -3.1514 -1.7195 C 0 0 0 0 0 0 0.0978 -4.4887 -1.5080 C 0 0 0 0 0 0 -1.2367 -1.0736 -0.8804 N 0 0 0 0 0 0 -0.3901 -0.1395 -0.5838 C 0 0 0 0 0 0 0.8783 -0.3888 -0.0798 N 0 0 0 0 0 0 1.6836 0.6397 0.1865 C 0 0 0 0 0 0 2.8383 0.5067 0.5814 O 0 0 0 0 0 0 1.0530 2.0055 -0.0517 C 0 0 2 0 0 0 0.9189 2.4587 0.9316 H 0 0 0 0 0 0 -0.5738 1.6521 -0.7438 S 0 0 0 0 0 0 1.9140 2.8972 -0.9748 C 0 0 0 0 0 0 1.6417 4.3874 -0.7775 C 0 0 0 0 0 0 1.5355 4.8351 0.3614 O 0 0 0 0 0 0 1.5264 5.1196 -1.8999 N 0 0 0 0 0 0 1.2756 6.5119 -2.0448 C 0 0 0 0 0 0 0.8082 6.9563 -3.3009 C 0 0 0 0 0 0 0.5544 8.3229 -3.5284 C 0 0 0 0 0 0 0.7738 9.2610 -2.5027 C 0 0 0 0 0 0 1.2512 8.8301 -1.2509 C 0 0 0 0 0 0 1.5054 7.4640 -1.0216 C 0 0 0 0 0 0 -1.6945 -7.3197 0.2708 H 0 0 0 0 0 0 -1.1261 -7.4190 -1.3939 H 0 0 0 0 0 0 -0.5084 -8.5412 -0.1837 H 0 0 0 0 0 0 1.1894 -6.7597 -0.6333 H 0 0 0 0 0 0 0.6263 -6.6615 1.0152 H 0 0 0 0 0 0 -0.8545 -4.8088 1.7601 H 0 0 0 0 0 0 -1.5343 -2.4587 1.3887 H 0 0 0 0 0 0 -0.1420 -2.7010 -2.6906 H 0 0 0 0 0 0 0.5372 -5.0518 -2.3186 H 0 0 0 0 0 0 1.1931 -1.3362 0.0602 H 0 0 0 0 0 0 2.9735 2.7519 -0.7584 H 0 0 0 0 0 0 1.7734 2.6081 -2.0165 H 0 0 0 0 0 0 1.5747 4.6018 -2.7618 H 0 0 0 0 0 0 0.6319 6.2534 -4.1018 H 0 0 0 0 0 0 0.1905 8.6522 -4.4908 H 0 0 0 0 0 0 0.5791 10.3098 -2.6756 H 0 0 0 0 0 0 1.4262 9.5477 -0.4625 H 0 0 0 0 0 0 1.8837 7.1725 -0.0532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03971538 > 14_R_16_12_17_15 > -21.618 > 0.000101217 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03971538-4933 $$$$ ZINC03971540 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0718 1.7071 1.2837 C 0 0 0 0 0 0 -0.1797 0.7280 0.1099 C 0 0 0 0 0 0 -0.8764 1.3500 -1.0846 C 0 0 0 0 0 0 -2.2772 1.2582 -1.2148 C 0 0 0 0 0 0 -2.9250 1.8412 -2.3206 C 0 0 0 0 0 0 -2.1761 2.5138 -3.3099 C 0 0 0 0 0 0 -0.7765 2.6209 -3.1682 C 0 0 0 0 0 0 -0.1288 2.0379 -2.0622 C 0 0 0 0 0 0 -2.8145 3.0835 -4.4140 N 0 0 0 0 0 0 -3.0283 2.3441 -5.4556 C 0 0 0 0 0 0 -2.6435 1.0138 -5.5409 N 0 0 0 0 0 0 -2.8994 0.3357 -6.6597 C 0 0 0 0 0 0 -2.5439 -0.8254 -6.8404 O 0 0 0 0 0 0 -3.6653 1.1285 -7.7106 C 0 0 1 0 0 0 -4.6598 0.6840 -7.7665 H 0 0 0 0 0 0 -3.8173 2.7875 -7.0208 S 0 0 0 0 0 0 -2.9580 1.1128 -9.0851 C 0 0 0 0 0 0 -3.9021 1.4154 -10.2481 C 0 0 0 0 0 0 -5.0538 0.9889 -10.2213 O 0 0 0 0 0 0 -3.3772 2.1308 -11.2589 N 0 0 0 0 0 0 -3.9941 2.5821 -12.4582 C 0 0 0 0 0 0 -3.1429 2.9711 -13.5154 C 0 0 0 0 0 0 -3.6780 3.4478 -14.7279 C 0 0 0 0 0 0 -5.0719 3.5480 -14.8922 C 0 0 0 0 0 0 -5.9290 3.1746 -13.8404 C 0 0 0 0 0 0 -5.3957 2.6976 -12.6273 C 0 0 0 0 0 0 0.4949 2.5955 1.0033 H 0 0 0 0 0 0 -1.0582 2.0323 1.6157 H 0 0 0 0 0 0 0.4309 1.2447 2.1332 H 0 0 0 0 0 0 -0.7235 -0.1655 0.4193 H 0 0 0 0 0 0 0.8146 0.3921 -0.1873 H 0 0 0 0 0 0 -2.8611 0.7462 -0.4636 H 0 0 0 0 0 0 -3.9999 1.7708 -2.4069 H 0 0 0 0 0 0 -0.1950 3.1515 -3.9083 H 0 0 0 0 0 0 0.9434 2.1270 -1.9639 H 0 0 0 0 0 0 -2.1561 0.5752 -4.7752 H 0 0 0 0 0 0 -2.1174 1.8071 -9.0801 H 0 0 0 0 0 0 -2.5396 0.1244 -9.2815 H 0 0 0 0 0 0 -2.3967 2.3432 -11.1760 H 0 0 0 0 0 0 -2.0700 2.9016 -13.4112 H 0 0 0 0 0 0 -3.0184 3.7367 -15.5333 H 0 0 0 0 0 0 -5.4840 3.9132 -15.8221 H 0 0 0 0 0 0 -6.9997 3.2551 -13.9604 H 0 0 0 0 0 0 -6.0837 2.4332 -11.8382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03971540 > 14_S_16_12_17_15 > -21.6184 > 0.000156123 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03971540-4934 $$$$ ZINC03971542 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.1247 6.7454 7.7627 C 0 0 0 0 0 0 1.1300 5.7122 7.2234 C 0 0 0 0 0 0 1.4878 5.2593 5.8213 C 0 0 0 0 0 0 2.3427 4.1545 5.6300 C 0 0 0 0 0 0 2.6798 3.7376 4.3281 C 0 0 0 0 0 0 2.1581 4.4171 3.2065 C 0 0 0 0 0 0 1.3179 5.5337 3.4001 C 0 0 0 0 0 0 0.9808 5.9507 4.7020 C 0 0 0 0 0 0 2.4819 3.9983 1.9138 N 0 0 0 0 0 0 1.7493 3.0875 1.3561 C 0 0 0 0 0 0 0.6475 2.5101 1.9708 N 0 0 0 0 0 0 -0.0512 1.5849 1.3127 C 0 0 0 0 0 0 -1.0671 1.0623 1.7618 O 0 0 0 0 0 0 0.5129 1.2327 -0.0576 C 0 0 2 0 0 0 0.8949 0.2138 0.0182 H 0 0 0 0 0 0 1.9086 2.3507 -0.2872 S 0 0 0 0 0 0 -0.5448 1.3591 -1.1769 C 0 0 0 0 0 0 -0.2105 0.5126 -2.4037 C 0 0 0 0 0 0 0.1929 -0.6375 -2.2504 O 0 0 0 0 0 0 -0.3930 1.1086 -3.5932 N 0 0 0 0 0 0 -0.1737 0.6299 -4.9124 C 0 0 0 0 0 0 0.2373 -0.6876 -5.2296 C 0 0 0 0 0 0 0.4257 -1.0665 -6.5711 C 0 0 0 0 0 0 0.2046 -0.1371 -7.6026 C 0 0 0 0 0 0 -0.2068 1.1729 -7.2942 C 0 0 0 0 0 0 -0.4003 1.5672 -5.9464 C 0 0 0 0 0 0 -0.8040 2.8327 -5.5653 O 0 0 0 0 0 0 -1.0260 3.8004 -6.5812 C 0 0 0 0 0 0 3.1344 6.3354 7.8012 H 0 0 0 0 0 0 2.1498 7.6336 7.1308 H 0 0 0 0 0 0 1.8534 7.0599 8.7705 H 0 0 0 0 0 0 0.1228 6.1309 7.2209 H 0 0 0 0 0 0 1.0981 4.8454 7.8849 H 0 0 0 0 0 0 2.7484 3.6268 6.4809 H 0 0 0 0 0 0 3.3411 2.8937 4.1929 H 0 0 0 0 0 0 0.9290 6.0745 2.5492 H 0 0 0 0 0 0 0.3369 6.8075 4.8379 H 0 0 0 0 0 0 0.3676 2.8038 2.8935 H 0 0 0 0 0 0 -1.5149 1.0085 -0.8213 H 0 0 0 0 0 0 -0.6804 2.4058 -1.4508 H 0 0 0 0 0 0 -0.7196 2.0632 -3.5757 H 0 0 0 0 0 0 0.4137 -1.4292 -4.4661 H 0 0 0 0 0 0 0.7401 -2.0733 -6.8058 H 0 0 0 0 0 0 0.3498 -0.4302 -8.6324 H 0 0 0 0 0 0 -0.3676 1.8564 -8.1132 H 0 0 0 0 0 0 -1.3309 4.7408 -6.1224 H 0 0 0 0 0 0 -0.1178 3.9933 -7.1539 H 0 0 0 0 0 0 -1.8231 3.4917 -7.2590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971542 > 14_R_16_12_17_15 > -27.8149 > 0.000115856 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03971542-4935 $$$$ ZINC03971545 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6287 0.0152 -0.3395 C 0 0 0 0 0 0 0.3715 -0.2113 -1.8330 C 0 0 0 0 0 0 -0.5810 0.8196 -2.4066 C 0 0 0 0 0 0 -1.9710 0.5842 -2.3947 C 0 0 0 0 0 0 -2.8561 1.5447 -2.9206 C 0 0 0 0 0 0 -2.3576 2.7451 -3.4703 C 0 0 0 0 0 0 -0.9677 2.9870 -3.4645 C 0 0 0 0 0 0 -0.0826 2.0265 -2.9385 C 0 0 0 0 0 0 -3.2332 3.6941 -4.0031 N 0 0 0 0 0 0 -3.5633 3.5995 -5.2518 C 0 0 0 0 0 0 -3.0850 2.6082 -6.0954 N 0 0 0 0 0 0 -3.4745 2.6034 -7.3696 C 0 0 0 0 0 0 -3.0263 1.8287 -8.2110 O 0 0 0 0 0 0 -4.5094 3.6674 -7.7212 C 0 0 1 0 0 0 -5.4705 3.1785 -7.8898 H 0 0 0 0 0 0 -4.6532 4.6635 -6.2251 S 0 0 0 0 0 0 -4.0734 4.4982 -8.9460 C 0 0 0 0 0 0 -4.6736 3.9468 -10.2371 C 0 0 0 0 0 0 -5.7586 4.3810 -10.6147 O 0 0 0 0 0 0 -3.9600 3.0022 -10.8701 N 0 0 0 0 0 0 -4.2169 2.3181 -12.0878 C 0 0 0 0 0 0 -5.2296 2.6819 -13.0080 C 0 0 0 0 0 0 -5.4068 1.9448 -14.1932 C 0 0 0 0 0 0 -4.5734 0.8468 -14.4702 C 0 0 0 0 0 0 -3.5584 0.4864 -13.5641 C 0 0 0 0 0 0 -3.3706 1.2209 -12.3667 C 0 0 0 0 0 0 -2.3908 0.9362 -11.4366 O 0 0 0 0 0 0 -1.6184 -0.2417 -11.6117 C 0 0 0 0 0 0 1.0670 0.9976 -0.1610 H 0 0 0 0 0 0 -0.2980 -0.0447 0.2321 H 0 0 0 0 0 0 1.3146 -0.7335 0.0569 H 0 0 0 0 0 0 -0.0386 -1.2094 -1.9928 H 0 0 0 0 0 0 1.3133 -0.1771 -2.3822 H 0 0 0 0 0 0 -2.3644 -0.3305 -1.9753 H 0 0 0 0 0 0 -3.9202 1.3574 -2.8998 H 0 0 0 0 0 0 -0.5759 3.9119 -3.8630 H 0 0 0 0 0 0 0.9797 2.2235 -2.9381 H 0 0 0 0 0 0 -2.4166 1.9334 -5.7574 H 0 0 0 0 0 0 -4.4239 5.5252 -8.8392 H 0 0 0 0 0 0 -2.9874 4.5615 -9.0326 H 0 0 0 0 0 0 -3.1515 2.6423 -10.3764 H 0 0 0 0 0 0 -5.8814 3.5233 -12.8308 H 0 0 0 0 0 0 -6.1835 2.2262 -14.8897 H 0 0 0 0 0 0 -4.7101 0.2823 -15.3813 H 0 0 0 0 0 0 -2.9333 -0.3565 -13.8136 H 0 0 0 0 0 0 -1.0069 -0.1863 -12.5132 H 0 0 0 0 0 0 -0.9445 -0.3575 -10.7629 H 0 0 0 0 0 0 -2.2492 -1.1306 -11.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971545 > 14_S_16_12_17_15 > -30.3541 > 0.000100179 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03971545-4936 $$$$ ZINC03971548 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0826 -4.6771 -8.9142 C 0 0 0 0 0 0 0.2495 -3.7396 -7.7137 C 0 0 0 0 0 0 -0.8455 -3.9370 -6.6838 C 0 0 0 0 0 0 -0.6797 -4.8746 -5.6440 C 0 0 0 0 0 0 -1.6983 -5.0614 -4.6900 C 0 0 0 0 0 0 -2.8886 -4.3048 -4.7617 C 0 0 0 0 0 0 -3.0593 -3.3808 -5.8140 C 0 0 0 0 0 0 -2.0409 -3.1944 -6.7685 C 0 0 0 0 0 0 -3.9057 -4.4888 -3.8272 N 0 0 0 0 0 0 -3.7735 -3.8586 -2.7089 C 0 0 0 0 0 0 -4.7464 -3.9905 -1.7400 N 0 0 0 0 0 0 -4.6075 -3.3257 -0.5918 C 0 0 0 0 0 0 -5.4500 -3.3449 0.3009 O 0 0 0 0 0 0 -3.3144 -2.5271 -0.4789 C 0 0 1 0 0 0 -2.7093 -3.0226 0.2816 H 0 0 0 0 0 0 -2.5023 -2.7283 -2.0750 S 0 0 0 0 0 0 -3.5683 -1.0457 -0.1220 C 0 0 0 0 0 0 -2.3579 -0.3853 0.5347 C 0 0 0 0 0 0 -1.7684 -0.9735 1.4376 O 0 0 0 0 0 0 -2.0230 0.8263 0.0620 N 0 0 0 0 0 0 -0.9653 1.7018 0.4253 C 0 0 0 0 0 0 -0.0639 1.4707 1.4926 C 0 0 0 0 0 0 0.9516 2.4021 1.7755 C 0 0 0 0 0 0 1.0735 3.5678 0.9992 C 0 0 0 0 0 0 0.1786 3.8051 -0.0608 C 0 0 0 0 0 0 -0.8490 2.8745 -0.3560 C 0 0 0 0 0 0 -1.7654 3.0384 -1.3774 O 0 0 0 0 0 0 -1.6626 4.1980 -2.1912 C 0 0 0 0 0 0 0.1129 -5.7218 -8.6033 H 0 0 0 0 0 0 -0.8703 -4.5064 -9.4159 H 0 0 0 0 0 0 0.8772 -4.5224 -9.6442 H 0 0 0 0 0 0 0.2462 -2.7014 -8.0482 H 0 0 0 0 0 0 1.2198 -3.9054 -7.2437 H 0 0 0 0 0 0 0.2271 -5.4578 -5.5765 H 0 0 0 0 0 0 -1.5619 -5.7872 -3.9016 H 0 0 0 0 0 0 -3.9737 -2.8110 -5.8921 H 0 0 0 0 0 0 -2.1836 -2.4829 -7.5685 H 0 0 0 0 0 0 -5.5607 -4.5590 -1.9034 H 0 0 0 0 0 0 -4.3858 -0.9645 0.5960 H 0 0 0 0 0 0 -3.8837 -0.4922 -1.0069 H 0 0 0 0 0 0 -2.5838 1.1874 -0.6952 H 0 0 0 0 0 0 -0.1284 0.5900 2.1125 H 0 0 0 0 0 0 1.6364 2.2188 2.5910 H 0 0 0 0 0 0 1.8541 4.2821 1.2182 H 0 0 0 0 0 0 0.3034 4.7117 -0.6320 H 0 0 0 0 0 0 -1.7969 5.1090 -1.6064 H 0 0 0 0 0 0 -0.7035 4.2381 -2.7095 H 0 0 0 0 0 0 -2.4452 4.1762 -2.9496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03971548 > 14_S_16_12_17_15 > -29.164 > 9.77798e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03971548-4937 $$$$ ZINC03971551 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5779 -4.3549 8.0190 C 0 0 0 0 0 0 2.9586 -3.2250 7.0565 C 0 0 0 0 0 0 1.9032 -3.0096 5.9895 C 0 0 0 0 0 0 0.8407 -2.1105 6.2143 C 0 0 0 0 0 0 -0.1418 -1.9140 5.2249 C 0 0 0 0 0 0 -0.0665 -2.6074 3.9987 C 0 0 0 0 0 0 0.9880 -3.5221 3.7836 C 0 0 0 0 0 0 1.9708 -3.7183 4.7726 C 0 0 0 0 0 0 -1.0491 -2.4122 3.0301 N 0 0 0 0 0 0 -0.7505 -1.6053 2.0684 C 0 0 0 0 0 0 -1.6792 -1.3611 1.0782 N 0 0 0 0 0 0 -1.3665 -0.5151 0.0954 C 0 0 0 0 0 0 -2.1525 -0.1955 -0.7917 O 0 0 0 0 0 0 0.0517 0.0379 0.1674 C 0 0 2 0 0 0 0.5977 -0.4023 -0.6681 H 0 0 0 0 0 0 0.7290 -0.6186 1.7028 S 0 0 0 0 0 0 0.0816 1.5820 0.1128 C 0 0 0 0 0 0 1.4332 2.1332 -0.3383 C 0 0 0 0 0 0 2.0388 1.5788 -1.2519 O 0 0 0 0 0 0 1.8653 3.2341 0.3024 N 0 0 0 0 0 0 3.0743 3.9603 0.1223 C 0 0 0 0 0 0 3.1126 5.2845 0.6109 C 0 0 0 0 0 0 4.2823 6.0593 0.4858 C 0 0 0 0 0 0 5.4282 5.5140 -0.1214 C 0 0 0 0 0 0 5.4048 4.1915 -0.6001 C 0 0 0 0 0 0 4.2365 3.4144 -0.4765 C 0 0 0 0 0 0 6.8596 6.4635 -0.2721 Cl 0 0 0 0 0 0 2.4557 -5.2989 7.4871 H 0 0 0 0 0 0 3.3465 -4.4965 8.7788 H 0 0 0 0 0 0 1.6395 -4.1363 8.5294 H 0 0 0 0 0 0 3.9133 -3.4487 6.5786 H 0 0 0 0 0 0 3.1052 -2.2970 7.6107 H 0 0 0 0 0 0 0.7720 -1.5727 7.1485 H 0 0 0 0 0 0 -0.9551 -1.2278 5.4107 H 0 0 0 0 0 0 1.0474 -4.0762 2.8581 H 0 0 0 0 0 0 2.7734 -4.4190 4.5948 H 0 0 0 0 0 0 -2.5881 -1.7929 1.1087 H 0 0 0 0 0 0 -0.6528 1.9473 -0.6067 H 0 0 0 0 0 0 -0.2035 1.9964 1.0801 H 0 0 0 0 0 0 1.2241 3.6231 0.9745 H 0 0 0 0 0 0 2.2445 5.7238 1.0799 H 0 0 0 0 0 0 4.3035 7.0739 0.8555 H 0 0 0 0 0 0 6.2859 3.7702 -1.0612 H 0 0 0 0 0 0 4.2602 2.3990 -0.8431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03971551 > 14_R_16_12_17_15 > -27.0332 > 0.00012158 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03971551-4938 $$$$ ZINC03971553 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.4689 5.3662 -0.5128 C 0 0 0 0 0 0 7.5255 4.5980 0.4189 C 0 0 0 0 0 0 6.1857 4.3206 -0.2343 C 0 0 0 0 0 0 5.9916 3.1395 -0.9793 C 0 0 0 0 0 0 4.7490 2.8841 -1.5903 C 0 0 0 0 0 0 3.6855 3.8032 -1.4532 C 0 0 0 0 0 0 3.8887 4.9930 -0.7229 C 0 0 0 0 0 0 5.1316 5.2489 -0.1124 C 0 0 0 0 0 0 2.4544 3.5642 -2.0609 N 0 0 0 0 0 0 1.6504 2.7754 -1.4313 C 0 0 0 0 0 0 0.4121 2.5000 -1.9728 N 0 0 0 0 0 0 -0.4175 1.6941 -1.3082 C 0 0 0 0 0 0 -1.5579 1.4432 -1.6869 O 0 0 0 0 0 0 0.1622 1.1135 -0.0239 C 0 0 1 0 0 0 0.3065 0.0474 -0.2044 H 0 0 0 0 0 0 1.7798 1.8888 0.1477 S 0 0 0 0 0 0 -0.7526 1.3626 1.1965 C 0 0 0 0 0 0 -0.4919 0.3857 2.3419 C 0 0 0 0 0 0 -0.2862 -0.7992 2.0922 O 0 0 0 0 0 0 -0.5304 0.9060 3.5817 N 0 0 0 0 0 0 -0.3144 0.2632 4.8314 C 0 0 0 0 0 0 -0.8051 0.9114 5.9858 C 0 0 0 0 0 0 -0.6121 0.3445 7.2607 C 0 0 0 0 0 0 0.0815 -0.8722 7.3942 C 0 0 0 0 0 0 0.5856 -1.5198 6.2517 C 0 0 0 0 0 0 0.3939 -0.9553 4.9755 C 0 0 0 0 0 0 0.3182 -1.5637 8.9559 Cl 0 0 0 0 0 0 9.4265 5.5570 -0.0283 H 0 0 0 0 0 0 8.6628 4.8030 -1.4261 H 0 0 0 0 0 0 8.0413 6.3276 -0.7987 H 0 0 0 0 0 0 7.3678 5.1635 1.3382 H 0 0 0 0 0 0 7.9833 3.6538 0.7165 H 0 0 0 0 0 0 6.7963 2.4274 -1.0899 H 0 0 0 0 0 0 4.6151 1.9786 -2.1640 H 0 0 0 0 0 0 3.0903 5.7144 -0.6287 H 0 0 0 0 0 0 5.2740 6.1632 0.4447 H 0 0 0 0 0 0 0.1268 2.9197 -2.8422 H 0 0 0 0 0 0 -0.6522 2.3940 1.5353 H 0 0 0 0 0 0 -1.7987 1.2317 0.9155 H 0 0 0 0 0 0 -0.7902 1.8775 3.6352 H 0 0 0 0 0 0 -1.3411 1.8458 5.9069 H 0 0 0 0 0 0 -0.9955 0.8416 8.1395 H 0 0 0 0 0 0 1.1232 -2.4509 6.3539 H 0 0 0 0 0 0 0.8069 -1.4738 4.1231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03971553 > 14_S_16_12_17_15 > -27.0332 > 6.42449e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03971553-4939 $$$$ ZINC03971554 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1562 6.7187 8.9859 C 0 0 0 0 0 0 0.3370 6.5844 7.4730 C 0 0 0 0 0 0 1.1062 5.4185 7.2170 O 0 0 0 0 0 0 1.3996 5.1023 5.9086 C 0 0 0 0 0 0 2.1799 3.9496 5.6926 C 0 0 0 0 0 0 2.5282 3.5467 4.3897 C 0 0 0 0 0 0 2.0873 4.2916 3.2761 C 0 0 0 0 0 0 1.3190 5.4549 3.4835 C 0 0 0 0 0 0 0.9726 5.8571 4.7879 C 0 0 0 0 0 0 2.4235 3.8985 1.9787 N 0 0 0 0 0 0 1.7036 2.9942 1.3941 C 0 0 0 0 0 0 0.5952 2.4008 1.9809 N 0 0 0 0 0 0 -0.0895 1.4859 1.2942 C 0 0 0 0 0 0 -1.1107 0.9521 1.7174 O 0 0 0 0 0 0 0.4973 1.1611 -0.0731 C 0 0 2 0 0 0 0.8839 0.1430 -0.0091 H 0 0 0 0 0 0 1.8900 2.2906 -0.2608 S 0 0 0 0 0 0 -0.5438 1.3015 -1.2064 C 0 0 0 0 0 0 -0.1850 0.4819 -2.4446 C 0 0 0 0 0 0 0.2415 -0.6618 -2.3078 O 0 0 0 0 0 0 -0.3737 1.0932 -3.6254 N 0 0 0 0 0 0 -0.1376 0.6406 -4.9510 C 0 0 0 0 0 0 0.3098 -0.6602 -5.2867 C 0 0 0 0 0 0 0.5126 -1.0133 -6.6333 C 0 0 0 0 0 0 0.2699 -0.0745 -7.6511 C 0 0 0 0 0 0 -0.1774 1.2193 -7.3243 C 0 0 0 0 0 0 -0.3856 1.5875 -5.9713 C 0 0 0 0 0 0 -0.8241 2.8358 -5.5724 O 0 0 0 0 0 0 -1.0713 3.8118 -6.5745 C 0 0 0 0 0 0 1.1205 6.8042 9.4872 H 0 0 0 0 0 0 -0.4306 7.6034 9.2328 H 0 0 0 0 0 0 -0.3581 5.8490 9.3954 H 0 0 0 0 0 0 0.8446 7.4687 7.0844 H 0 0 0 0 0 0 -0.6397 6.5098 6.9922 H 0 0 0 0 0 0 2.5187 3.3716 6.5399 H 0 0 0 0 0 0 3.1356 2.6640 4.2500 H 0 0 0 0 0 0 0.9918 6.0449 2.6396 H 0 0 0 0 0 0 0.3806 6.7519 4.9011 H 0 0 0 0 0 0 0.2985 2.6735 2.9046 H 0 0 0 0 0 0 -1.5167 0.9372 -0.8727 H 0 0 0 0 0 0 -0.6826 2.3523 -1.4621 H 0 0 0 0 0 0 -0.7226 2.0395 -3.5946 H 0 0 0 0 0 0 0.5039 -1.4085 -4.5342 H 0 0 0 0 0 0 0.8547 -2.0076 -6.8821 H 0 0 0 0 0 0 0.4262 -0.3476 -8.6848 H 0 0 0 0 0 0 -0.3536 1.9107 -8.1334 H 0 0 0 0 0 0 -0.1677 4.0387 -7.1421 H 0 0 0 0 0 0 -1.8580 3.4908 -7.2587 H 0 0 0 0 0 0 -1.4036 4.7364 -6.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03971554 > 15_R_17_13_18_16 > -27.5658 > 7.84593e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03971554-4940 $$$$ ZINC03971559 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -8.0300 13.1314 2.0562 C 0 0 0 0 0 0 -6.5139 12.9877 2.1989 C 0 0 0 0 0 0 -6.2492 11.9239 3.1016 O 0 0 0 0 0 0 -4.9364 11.6236 3.3919 C 0 0 0 0 0 0 -4.7111 10.5835 4.3149 C 0 0 0 0 0 0 -3.4032 10.2046 4.6713 C 0 0 0 0 0 0 -2.2946 10.8590 4.0958 C 0 0 0 0 0 0 -2.5104 11.9110 3.1826 C 0 0 0 0 0 0 -3.8198 12.2896 2.8283 C 0 0 0 0 0 0 -0.9940 10.4838 4.4394 N 0 0 0 0 0 0 -0.4296 9.5215 3.7816 C 0 0 0 0 0 0 -1.0496 8.8348 2.7486 N 0 0 0 0 0 0 -0.3871 7.8519 2.1399 C 0 0 0 0 0 0 -0.8902 7.1249 1.2873 O 0 0 0 0 0 0 1.0531 7.6710 2.6087 C 0 0 1 0 0 0 1.7239 8.0114 1.8179 H 0 0 0 0 0 0 1.2173 8.8086 3.9979 S 0 0 0 0 0 0 1.3401 6.2078 3.0045 C 0 0 0 0 0 0 1.9542 5.4267 1.8452 C 0 0 0 0 0 0 3.1763 5.4150 1.7248 O 0 0 0 0 0 0 1.0934 4.8078 1.0216 N 0 0 0 0 0 0 1.3346 3.9890 -0.1132 C 0 0 0 0 0 0 2.6065 3.4835 -0.4757 C 0 0 0 0 0 0 2.7472 2.6747 -1.6182 C 0 0 0 0 0 0 1.6221 2.3610 -2.4011 C 0 0 0 0 0 0 0.3535 2.8523 -2.0402 C 0 0 0 0 0 0 0.1993 3.6684 -0.8918 C 0 0 0 0 0 0 -1.0122 4.1772 -0.4679 O 0 0 0 0 0 0 -2.1472 3.9946 -1.3004 C 0 0 0 0 0 0 -8.2834 13.9395 1.3700 H 0 0 0 0 0 0 -8.4741 12.2127 1.6725 H 0 0 0 0 0 0 -8.4926 13.3505 3.0187 H 0 0 0 0 0 0 -6.0908 13.9207 2.5747 H 0 0 0 0 0 0 -6.0720 12.7786 1.2234 H 0 0 0 0 0 0 -5.5550 10.0754 4.7580 H 0 0 0 0 0 0 -3.2555 9.4104 5.3890 H 0 0 0 0 0 0 -1.6693 12.4333 2.7496 H 0 0 0 0 0 0 -3.9396 13.0977 2.1236 H 0 0 0 0 0 0 -2.0029 9.0445 2.4976 H 0 0 0 0 0 0 0.4466 5.6995 3.3705 H 0 0 0 0 0 0 2.0558 6.1813 3.8268 H 0 0 0 0 0 0 0.1111 5.0137 1.1595 H 0 0 0 0 0 0 3.4891 3.6980 0.1069 H 0 0 0 0 0 0 3.7212 2.2946 -1.8906 H 0 0 0 0 0 0 1.7315 1.7389 -3.2776 H 0 0 0 0 0 0 -0.4879 2.5845 -2.6599 H 0 0 0 0 0 0 -3.0008 4.5105 -0.8607 H 0 0 0 0 0 0 -1.9855 4.4140 -2.2943 H 0 0 0 0 0 0 -2.4098 2.9397 -1.3898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03971559 > 15_S_17_13_18_16 > -30.149 > 9.5239e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03971559-4941 $$$$ ZINC03971564 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.6487 0.2476 -1.3583 C 0 0 0 0 0 0 -0.0718 1.5451 -1.3916 O 0 0 0 0 0 0 1.2916 1.6547 -1.2255 C 0 0 0 0 0 0 2.1605 0.5561 -1.0276 C 0 0 0 0 0 0 3.5426 0.7617 -0.8666 C 0 0 0 0 0 0 4.0796 2.0699 -0.8994 C 0 0 0 0 0 0 3.2243 3.1756 -1.0984 C 0 0 0 0 0 0 1.8341 2.9537 -1.2592 C 0 0 0 0 0 0 3.8136 4.4257 -1.1233 O 0 0 0 0 0 0 2.9756 5.5576 -1.3106 C 0 0 0 0 0 0 5.4576 2.3792 -0.7484 N 0 0 0 0 0 0 6.5106 1.5846 -0.4966 C 0 0 0 0 0 0 6.4512 0.3652 -0.3615 O 0 0 0 0 0 0 7.8629 2.2857 -0.3843 C 0 0 0 0 0 0 8.6968 1.7839 0.8160 C 0 0 1 0 0 0 8.5688 0.7119 0.9723 H 0 0 0 0 0 0 10.1893 2.0159 0.6217 C 0 0 0 0 0 0 10.7908 1.6424 -0.3811 O 0 0 0 0 0 0 10.7782 2.6675 1.6246 N 0 0 0 0 0 0 10.0043 3.1057 2.6898 C 0 0 0 0 0 0 10.4824 3.7483 3.7077 N 0 0 0 0 0 0 11.8594 3.9932 3.7738 C 0 0 0 0 0 0 12.3406 5.2730 3.4231 C 0 0 0 0 0 0 13.7178 5.5600 3.4816 C 0 0 0 0 0 0 14.6257 4.5700 3.9019 C 0 0 0 0 0 0 14.1530 3.2956 4.2688 C 0 0 0 0 0 0 12.7764 3.0032 4.2125 C 0 0 0 0 0 0 12.2414 1.4251 4.6740 Cl 0 0 0 0 0 0 8.2914 2.6368 2.3515 S 0 0 0 0 0 0 -0.2575 -0.3834 -2.1575 H 0 0 0 0 0 0 -0.4799 -0.2394 -0.3968 H 0 0 0 0 0 0 -1.7262 0.3291 -1.5010 H 0 0 0 0 0 0 1.7948 -0.4586 -0.9951 H 0 0 0 0 0 0 4.1662 -0.1063 -0.7209 H 0 0 0 0 0 0 1.1480 3.7716 -1.4127 H 0 0 0 0 0 0 3.5840 6.4619 -1.3015 H 0 0 0 0 0 0 2.4601 5.5179 -2.2712 H 0 0 0 0 0 0 2.2411 5.6474 -0.5090 H 0 0 0 0 0 0 5.6458 3.3673 -0.8307 H 0 0 0 0 0 0 8.3873 2.0843 -1.3197 H 0 0 0 0 0 0 7.7384 3.3676 -0.3316 H 0 0 0 0 0 0 11.7682 2.8477 1.5958 H 0 0 0 0 0 0 11.6497 6.0419 3.1078 H 0 0 0 0 0 0 14.0765 6.5424 3.2091 H 0 0 0 0 0 0 15.6827 4.7892 3.9506 H 0 0 0 0 0 0 14.8470 2.5371 4.5998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03971564 > 15_S_29_17_14_16 > -22.895 > 0.000131995 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC03971564-4942 $$$$ ZINC03971569 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8883 0.8345 1.1419 C 0 0 0 0 0 0 -0.4164 1.7735 0.1863 O 0 0 0 0 0 0 0.9189 2.1121 0.2122 C 0 0 0 0 0 0 1.8554 1.5884 1.1341 C 0 0 0 0 0 0 3.2022 1.9915 1.0872 C 0 0 0 0 0 0 3.6362 2.9238 0.1159 C 0 0 0 0 0 0 2.7115 3.4572 -0.8083 C 0 0 0 0 0 0 1.3580 3.0424 -0.7494 C 0 0 0 0 0 0 3.2000 4.3673 -1.7268 O 0 0 0 0 0 0 2.2962 4.9079 -2.6803 C 0 0 0 0 0 0 4.9706 3.3933 -0.0101 N 0 0 0 0 0 0 6.0882 3.0396 0.6452 C 0 0 0 0 0 0 6.1397 2.1983 1.5389 O 0 0 0 0 0 0 7.3654 3.7620 0.2214 C 0 0 0 0 0 0 8.5727 2.8081 0.0826 C 0 0 2 0 0 0 8.5696 2.0436 0.8608 H 0 0 0 0 0 0 9.9010 3.5430 0.2000 C 0 0 0 0 0 0 10.1767 4.2585 1.1586 O 0 0 0 0 0 0 10.7301 3.3457 -0.8250 N 0 0 0 0 0 0 10.3088 2.5640 -1.8915 C 0 0 0 0 0 0 11.0332 2.3284 -2.9390 N 0 0 0 0 0 0 12.3052 2.9058 -3.0325 C 0 0 0 0 0 0 13.4357 2.1125 -2.7412 C 0 0 0 0 0 0 14.7320 2.6552 -2.8297 C 0 0 0 0 0 0 14.9086 3.9956 -3.2207 C 0 0 0 0 0 0 13.7874 4.7898 -3.5282 C 0 0 0 0 0 0 12.4886 4.2521 -3.4414 C 0 0 0 0 0 0 11.1410 5.2646 -3.8285 Cl 0 0 0 0 0 0 8.6341 1.9918 -1.5235 S 0 0 0 0 0 0 -0.7526 1.2000 2.1607 H 0 0 0 0 0 0 -1.9553 0.6720 0.9900 H 0 0 0 0 0 0 -0.3896 -0.1296 1.0335 H 0 0 0 0 0 0 1.5690 0.8748 1.8911 H 0 0 0 0 0 0 3.8794 1.5686 1.8125 H 0 0 0 0 0 0 0.6219 3.4260 -1.4381 H 0 0 0 0 0 0 2.8311 5.5976 -3.3331 H 0 0 0 0 0 0 1.8652 4.1275 -3.3091 H 0 0 0 0 0 0 1.4942 5.4677 -2.1971 H 0 0 0 0 0 0 5.0720 4.0891 -0.7343 H 0 0 0 0 0 0 7.2120 4.3129 -0.7070 H 0 0 0 0 0 0 7.5621 4.5099 0.9912 H 0 0 0 0 0 0 11.6347 3.7871 -0.8330 H 0 0 0 0 0 0 13.3098 1.0798 -2.4483 H 0 0 0 0 0 0 15.5910 2.0400 -2.6023 H 0 0 0 0 0 0 15.9029 4.4129 -3.2921 H 0 0 0 0 0 0 13.9215 5.8163 -3.8362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03971569 > 15_R_29_17_14_16 > -23.2565 > 0.000144736 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC03971569-4943 $$$$ ZINC03971576 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2878 0.0351 -0.4083 C 0 0 0 0 0 0 -1.1938 0.2353 -0.6770 C 0 0 0 0 0 0 -1.8227 -0.5564 -1.6595 C 0 0 0 0 0 0 -3.1926 -0.3963 -1.9303 C 0 0 0 0 0 0 -3.9387 0.5667 -1.2288 C 0 0 0 0 0 0 -3.3257 1.3728 -0.2473 C 0 0 0 0 0 0 -1.9475 1.1906 0.0502 C 0 0 0 0 0 0 -1.2768 1.9918 1.0103 N 0 0 0 0 0 0 -1.5206 2.0145 2.3304 C 0 0 0 0 0 0 -2.3981 1.3539 2.8802 O 0 0 0 0 0 0 -0.6413 2.9292 3.1792 C 0 0 0 0 0 0 0.6348 2.2039 3.6529 C 0 0 1 0 0 0 0.4766 1.1271 3.7344 H 0 0 0 0 0 0 1.8037 2.4585 2.7070 C 0 0 0 0 0 0 1.7021 2.3032 1.4922 O 0 0 0 0 0 0 2.9172 2.8852 3.3015 N 0 0 0 0 0 0 2.8910 3.1454 4.6635 C 0 0 0 0 0 0 3.9164 3.5730 5.3291 N 0 0 0 0 0 0 5.1218 3.7768 4.6546 C 0 0 0 0 0 0 6.0512 2.7224 4.5221 C 0 0 0 0 0 0 7.2681 2.9322 3.8447 C 0 0 0 0 0 0 7.5659 4.1980 3.3054 C 0 0 0 0 0 0 6.6479 5.2559 3.4470 C 0 0 0 0 0 0 5.4305 5.0478 4.1241 C 0 0 0 0 0 0 9.0547 4.4532 2.4742 Cl 0 0 0 0 0 0 1.2175 2.7982 5.2520 S 0 0 0 0 0 0 -4.1699 2.4280 0.4484 C 0 0 0 0 0 0 0.4637 -0.1471 0.6522 H 0 0 0 0 0 0 0.6826 -0.8173 -0.9611 H 0 0 0 0 0 0 0.8505 0.9194 -0.7075 H 0 0 0 0 0 0 -1.2581 -1.2941 -2.2108 H 0 0 0 0 0 0 -3.6706 -1.0079 -2.6816 H 0 0 0 0 0 0 -4.9882 0.6882 -1.4538 H 0 0 0 0 0 0 -0.4065 2.4096 0.7093 H 0 0 0 0 0 0 -0.4141 3.8457 2.6324 H 0 0 0 0 0 0 -1.2330 3.2358 4.0424 H 0 0 0 0 0 0 3.7499 3.0657 2.7637 H 0 0 0 0 0 0 5.8358 1.7505 4.9429 H 0 0 0 0 0 0 7.9779 2.1244 3.7430 H 0 0 0 0 0 0 6.8824 6.2287 3.0405 H 0 0 0 0 0 0 4.7364 5.8684 4.2380 H 0 0 0 0 0 0 -3.6082 3.3505 0.5920 H 0 0 0 0 0 0 -5.0568 2.6713 -0.1366 H 0 0 0 0 0 0 -4.4989 2.0649 1.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03971576 > 12_S_26_14_11_13 > -30.87 > 5.81549e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03971576-4944 $$$$ ZINC03971578 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5963 1.3024 -5.6743 C 0 0 0 0 0 0 -1.1541 0.8626 -5.8641 C 0 0 0 0 0 0 -0.7422 0.4301 -7.1416 C 0 0 0 0 0 0 0.5899 0.0402 -7.3675 C 0 0 0 0 0 0 1.5230 0.0827 -6.3165 C 0 0 0 0 0 0 1.1280 0.5072 -5.0314 C 0 0 0 0 0 0 -0.2177 0.8838 -4.7970 C 0 0 0 0 0 0 -0.5757 1.3433 -3.5055 N 0 0 0 0 0 0 -1.3782 0.7030 -2.6414 C 0 0 0 0 0 0 -2.0057 -0.3168 -2.9162 O 0 0 0 0 0 0 -1.4993 1.3089 -1.2467 C 0 0 0 0 0 0 -1.2168 0.2693 -0.1415 C 0 0 2 0 0 0 -1.6554 -0.6987 -0.3892 H 0 0 0 0 0 0 -1.7976 0.6824 1.2042 C 0 0 0 0 0 0 -2.9735 1.0037 1.3448 O 0 0 0 0 0 0 -0.9182 0.6733 2.2064 N 0 0 0 0 0 0 0.4063 0.3592 1.9381 C 0 0 0 0 0 0 1.3328 0.3323 2.8427 N 0 0 0 0 0 0 0.9927 0.6158 4.1670 C 0 0 0 0 0 0 1.1557 1.9230 4.6732 C 0 0 0 0 0 0 0.8197 2.2118 6.0103 C 0 0 0 0 0 0 0.3284 1.1940 6.8496 C 0 0 0 0 0 0 0.1764 -0.1144 6.3528 C 0 0 0 0 0 0 0.5121 -0.4049 5.0162 C 0 0 0 0 0 0 -0.0837 1.5491 8.4858 Cl 0 0 0 0 0 0 0.5456 0.0399 0.1639 S 0 0 0 0 0 0 2.1543 0.5312 -3.9110 C 0 0 0 0 0 0 -2.6554 2.2018 -5.0619 H 0 0 0 0 0 0 -3.0720 1.5217 -6.6300 H 0 0 0 0 0 0 -3.1685 0.5127 -5.1871 H 0 0 0 0 0 0 -1.4481 0.3980 -7.9587 H 0 0 0 0 0 0 0.8963 -0.2902 -8.3495 H 0 0 0 0 0 0 2.5435 -0.2180 -6.5040 H 0 0 0 0 0 0 -0.0430 2.1203 -3.1516 H 0 0 0 0 0 0 -2.5208 1.6829 -1.1611 H 0 0 0 0 0 0 -0.8457 2.1742 -1.1347 H 0 0 0 0 0 0 -1.2094 0.9159 3.1398 H 0 0 0 0 0 0 1.5416 2.7081 4.0388 H 0 0 0 0 0 0 0.9432 3.2131 6.3959 H 0 0 0 0 0 0 -0.1927 -0.8957 7.0008 H 0 0 0 0 0 0 0.4025 -1.4147 4.6466 H 0 0 0 0 0 0 1.8192 -0.0859 -3.0765 H 0 0 0 0 0 0 3.1173 0.1440 -4.2444 H 0 0 0 0 0 0 2.3067 1.5492 -3.5532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03971578 > 12_R_26_14_11_13 > -26.8227 > 5.08957e-05 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC03971578-4945 $$$$ ZINC03971675 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5211 2.9941 -4.5422 C 0 0 0 0 0 0 -1.6839 3.2987 -5.2766 C 0 0 0 0 0 0 -2.5480 2.2693 -5.6917 C 0 0 0 0 0 0 -2.2509 0.9327 -5.3685 C 0 0 0 0 0 0 -1.0889 0.6253 -4.6341 C 0 0 0 0 0 0 -0.2086 1.6496 -4.2226 C 0 0 0 0 0 0 0.9345 1.2612 -3.4713 N 0 0 0 0 0 0 2.0680 1.9411 -3.2286 C 0 0 0 0 0 0 2.3133 3.0676 -3.6562 O 0 0 0 0 0 0 3.0968 1.2089 -2.3702 C 0 0 0 0 0 0 4.4097 1.9992 -2.1929 C 0 0 0 0 0 0 5.4368 1.2603 -1.3389 C 0 0 0 0 0 0 5.1983 0.1307 -0.9124 O 0 0 0 0 0 0 6.5784 1.9190 -1.0959 N 0 0 0 0 0 0 7.6086 1.4195 -0.3658 N 0 0 0 0 0 0 8.6516 2.1429 -0.1377 C 0 0 0 0 0 0 8.8228 3.5642 -0.4934 C 0 0 0 0 0 0 10.0366 3.9759 -1.1051 C 0 0 0 0 0 0 10.2503 5.3280 -1.4598 C 0 0 0 0 0 0 9.2283 6.2473 -1.1781 C 0 0 0 0 0 0 8.0534 5.8586 -0.5703 C 0 0 0 0 0 0 7.8173 4.5238 -0.2070 C 0 0 0 0 0 0 7.2466 6.9369 -0.4076 O 0 0 0 0 0 0 7.9536 8.0293 -0.9380 C 0 0 0 0 0 0 9.1960 7.5819 -1.4183 O 0 0 0 0 0 0 -3.9714 2.6443 -6.5898 Cl 0 0 0 0 0 0 0.1109 3.8117 -4.2298 H 0 0 0 0 0 0 -1.9142 4.3254 -5.5195 H 0 0 0 0 0 0 -2.9170 0.1438 -5.6853 H 0 0 0 0 0 0 -0.8797 -0.4077 -4.3975 H 0 0 0 0 0 0 0.9157 0.3241 -3.1017 H 0 0 0 0 0 0 2.6537 1.0065 -1.3941 H 0 0 0 0 0 0 3.3094 0.2424 -2.8297 H 0 0 0 0 0 0 4.8543 2.2041 -3.1677 H 0 0 0 0 0 0 4.2015 2.9640 -1.7282 H 0 0 0 0 0 0 6.7166 2.8435 -1.4763 H 0 0 0 0 0 0 9.4953 1.6598 0.3567 H 0 0 0 0 0 0 10.8099 3.2500 -1.3142 H 0 0 0 0 0 0 11.1679 5.6477 -1.9314 H 0 0 0 0 0 0 6.8973 4.2497 0.2892 H 0 0 0 0 0 0 7.3833 8.4736 -1.7549 H 0 0 0 0 0 0 8.1096 8.7776 -0.1598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03971675 > 2.91541 > 0.000105738 > 1 > ZINC03971675-4946 $$$$ ZINC03972011 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.1856 1.0171 4.6189 C 0 0 0 0 0 0 1.5162 1.7331 3.3531 C 0 0 0 0 0 0 0.9747 1.7610 2.1023 C 0 0 0 0 0 0 1.8063 2.6148 1.3223 C 0 0 0 0 0 0 2.7403 3.1440 2.1039 N 0 0 0 0 0 0 2.5736 2.5854 3.3809 O 0 0 0 0 0 0 1.7756 2.9537 -0.1090 C 0 0 0 0 0 0 1.4142 1.9888 -1.0770 C 0 0 0 0 0 0 1.3735 2.3228 -2.4447 C 0 0 0 0 0 0 1.7075 3.6249 -2.8610 C 0 0 0 0 0 0 2.0858 4.5890 -1.9082 C 0 0 0 0 0 0 2.1150 4.2555 -0.5397 C 0 0 0 0 0 0 -0.2089 0.9745 1.6477 C 0 0 0 0 0 0 -0.3244 -0.2102 1.9550 O 0 0 0 0 0 0 -1.1224 1.6662 0.9501 N 0 0 0 0 0 0 -2.2067 1.1010 0.3642 N 0 0 0 0 0 0 -3.1561 1.8270 -0.1221 C 0 0 0 0 0 0 -3.2155 3.3041 -0.1856 C 0 0 0 0 0 0 -2.1166 4.0701 -0.6390 C 0 0 0 0 0 0 -2.2096 5.4731 -0.7056 C 0 0 0 0 0 0 -3.3955 6.1279 -0.3294 C 0 0 0 0 0 0 -4.5129 5.3795 0.1070 C 0 0 0 0 0 0 -4.4139 3.9752 0.1672 C 0 0 0 0 0 0 -5.5231 3.2999 0.5859 O 0 0 0 0 0 0 -5.7215 5.9291 0.4851 O 0 0 0 0 0 0 -5.8563 7.3430 0.4403 C 0 0 0 0 0 0 -0.7323 6.5023 -1.3138 Br 0 0 0 0 0 0 1.1554 -0.0600 4.4532 H 0 0 0 0 0 0 1.9295 1.2197 5.3895 H 0 0 0 0 0 0 0.2117 1.3283 4.9953 H 0 0 0 0 0 0 1.1759 0.9783 -0.7770 H 0 0 0 0 0 0 1.0958 1.5758 -3.1747 H 0 0 0 0 0 0 1.6825 3.8825 -3.9103 H 0 0 0 0 0 0 2.3467 5.5890 -2.2243 H 0 0 0 0 0 0 2.4033 5.0033 0.1858 H 0 0 0 0 0 0 -1.0288 2.6635 0.8458 H 0 0 0 0 0 0 -4.0319 1.2997 -0.5028 H 0 0 0 0 0 0 -1.2042 3.5898 -0.9631 H 0 0 0 0 0 0 -3.4224 7.2045 -0.3953 H 0 0 0 0 0 0 -6.2081 3.9244 0.7884 H 0 0 0 0 0 0 -5.1450 7.8334 1.1065 H 0 0 0 0 0 0 -5.7248 7.7249 -0.5731 H 0 0 0 0 0 0 -6.8582 7.6202 0.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03972011 > 10.0086 > 8.05221e-05 > 1 > ZINC03972011-4947 $$$$ ZINC03972027 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4736 1.5793 -5.6504 C 0 0 0 0 0 0 2.6650 1.2403 -4.1644 C 0 0 0 0 0 0 1.3824 1.1148 -3.4709 N 0 0 0 0 0 0 0.5763 -0.0373 -3.5251 C 0 0 0 0 0 0 0.8044 -1.2479 -4.2056 C 0 0 0 0 0 0 -0.1760 -2.2635 -4.1013 C 0 0 0 0 0 0 -1.3514 -2.0431 -3.3367 C 0 0 0 0 0 0 -1.5573 -0.8194 -2.6612 C 0 0 0 0 0 0 -0.5682 0.1775 -2.7723 C 0 0 0 0 0 0 -0.4636 1.5273 -2.2211 C 0 0 0 0 0 0 -1.2964 2.2227 -1.4229 C 0 0 0 0 0 0 -2.5141 1.7685 -0.9262 N 0 0 0 0 0 0 -3.2606 2.5568 -0.1190 N 0 0 0 0 0 0 -4.3672 2.1110 0.3734 C 0 0 0 0 0 0 -4.8778 0.7304 0.2552 C 0 0 0 0 0 0 -6.2218 0.5223 -0.1217 C 0 0 0 0 0 0 -6.7332 -0.7855 -0.2439 C 0 0 0 0 0 0 -5.9067 -1.8941 0.0205 C 0 0 0 0 0 0 -4.5701 -1.6954 0.4145 C 0 0 0 0 0 0 -4.0590 -0.3882 0.5369 C 0 0 0 0 0 0 -6.5307 -3.4934 -0.1351 Cl 0 0 0 0 0 0 0.8037 2.0699 -2.7073 C 0 0 0 0 0 0 1.2815 3.1823 -2.4800 O 0 0 0 0 0 0 0.0233 -3.5381 -4.8126 C 0 0 0 0 0 0 -0.9865 -4.2095 -5.3980 C 0 0 0 0 0 0 -0.7824 -5.5551 -6.0715 C 0 0 0 0 0 0 0.6407 -6.1145 -5.9735 C 0 0 0 0 0 0 0.9166 -7.2062 -6.4574 O 0 0 0 0 0 0 1.5637 -5.3706 -5.3437 N 0 0 0 0 0 0 1.2893 -4.1096 -4.7720 N 0 0 0 0 0 0 3.4357 1.6678 -6.1554 H 0 0 0 0 0 0 1.8970 0.8113 -6.1668 H 0 0 0 0 0 0 1.9496 2.5283 -5.7713 H 0 0 0 0 0 0 3.2725 2.0125 -3.6884 H 0 0 0 0 0 0 3.2264 0.3122 -4.0572 H 0 0 0 0 0 0 1.6917 -1.3902 -4.8046 H 0 0 0 0 0 0 -2.0988 -2.8192 -3.2557 H 0 0 0 0 0 0 -2.4547 -0.6709 -2.0827 H 0 0 0 0 0 0 -1.0564 3.2290 -1.1019 H 0 0 0 0 0 0 -2.8967 0.8638 -1.1778 H 0 0 0 0 0 0 -4.9919 2.8171 0.9218 H 0 0 0 0 0 0 -6.8642 1.3662 -0.3304 H 0 0 0 0 0 0 -7.7602 -0.9402 -0.5412 H 0 0 0 0 0 0 -3.9407 -2.5467 0.6296 H 0 0 0 0 0 0 -3.0365 -0.2436 0.8586 H 0 0 0 0 0 0 -1.9873 -3.8041 -5.4194 H 0 0 0 0 0 0 -1.0478 -5.4665 -7.1247 H 0 0 0 0 0 0 -1.4665 -6.2778 -5.6273 H 0 0 0 0 0 0 2.5125 -5.7062 -5.2643 H 0 0 0 0 0 0 1.9988 -3.6931 -4.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03972027 > 55.6584 > 6.90216e-05 > 1 > ZINC03972027-4948 $$$$ ZINC03972070 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.2591 1.7102 -6.3155 C 0 0 0 0 0 0 -2.5255 2.9693 -5.8743 C 0 0 0 0 0 0 -1.8214 3.5667 -6.6829 O 0 0 0 0 0 0 -2.7270 3.3476 -4.6002 N 0 0 0 0 0 0 -2.1864 4.4585 -3.8959 C 0 0 0 0 0 0 -1.0172 5.1486 -4.2939 C 0 0 0 0 0 0 -0.5304 6.2288 -3.5332 C 0 0 0 0 0 0 -1.1943 6.6305 -2.3500 C 0 0 0 0 0 0 -2.3616 5.9433 -1.9574 C 0 0 0 0 0 0 -2.8471 4.8623 -2.7173 C 0 0 0 0 0 0 -0.7821 7.7258 -1.5415 N 0 0 0 0 0 0 0.4396 8.2934 -1.4310 C 0 0 0 0 0 0 1.4104 7.8886 -2.0667 O 0 0 0 0 0 0 0.4776 9.4207 -0.4917 C 0 0 0 0 0 0 1.6041 9.9593 0.0339 C 0 0 0 0 0 0 3.0177 9.5513 -0.0775 C 0 0 0 0 0 0 3.4343 8.2080 0.0412 C 0 0 0 0 0 0 4.7955 7.8644 -0.0688 C 0 0 0 0 0 0 5.7757 8.8628 -0.2924 C 0 0 0 0 0 0 5.3568 10.2076 -0.3991 C 0 0 0 0 0 0 3.9939 10.5448 -0.2916 C 0 0 0 0 0 0 6.5115 11.4650 -0.6630 Cl 0 0 0 0 0 0 7.1251 8.6007 -0.4085 O 0 0 0 0 0 0 7.5546 7.2479 -0.3813 C 0 0 0 0 0 0 -0.7724 10.0046 -0.1320 C 0 0 0 0 0 0 -1.8088 10.4182 0.1738 N 0 0 0 0 0 0 -2.9761 0.8619 -5.6924 H 0 0 0 0 0 0 -4.3377 1.8530 -6.2531 H 0 0 0 0 0 0 -3.0086 1.4692 -7.3492 H 0 0 0 0 0 0 -3.3885 2.7881 -4.0878 H 0 0 0 0 0 0 -0.4698 4.8670 -5.1810 H 0 0 0 0 0 0 0.3538 6.7369 -3.8880 H 0 0 0 0 0 0 -2.8959 6.2339 -1.0645 H 0 0 0 0 0 0 -3.7404 4.3521 -2.3879 H 0 0 0 0 0 0 -1.5044 8.0896 -0.9382 H 0 0 0 0 0 0 1.4570 10.8141 0.6792 H 0 0 0 0 0 0 2.7108 7.4243 0.2117 H 0 0 0 0 0 0 5.0603 6.8226 0.0208 H 0 0 0 0 0 0 3.7044 11.5812 -0.3825 H 0 0 0 0 0 0 7.0984 6.6676 -1.1846 H 0 0 0 0 0 0 8.6348 7.2117 -0.5220 H 0 0 0 0 0 0 7.3318 6.7782 0.5776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 3 0 0 0 M END > ZINC03972070 > 17.6863 > 7.87268e-05 > 1 > ZINC03972070-4949 $$$$ ZINC03972214 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4377 -4.4119 0.0462 C 0 0 0 0 0 0 -1.7507 -2.9359 -0.0995 C 0 0 0 0 0 0 -0.7984 -2.1189 -0.3300 N 0 0 0 0 0 0 -1.1791 -0.7408 -0.4757 N 0 0 0 0 0 0 -0.1754 0.0772 -0.4147 C 0 0 0 0 0 0 1.1347 -0.3334 -0.2297 N 0 0 0 0 0 0 2.0997 0.5833 -0.1698 C 0 0 0 0 0 0 3.2832 0.3112 0.0134 O 0 0 0 0 0 0 1.6153 2.0175 -0.3528 C 0 0 1 0 0 0 2.0359 2.3948 -1.2849 H 0 0 0 0 0 0 -0.1727 1.8784 -0.5410 S 0 0 0 0 0 0 2.0354 2.9172 0.8273 C 0 0 0 0 0 0 1.6507 4.3786 0.6323 C 0 0 0 0 0 0 2.4245 5.1734 -0.2418 C 0 0 0 0 0 0 2.1003 6.5270 -0.4532 C 0 0 0 0 0 0 0.9985 7.0976 0.2104 C 0 0 0 0 0 0 0.2244 6.3128 1.0858 C 0 0 0 0 0 0 0.5438 4.9580 1.3020 C 0 0 0 0 0 0 -0.4411 4.0431 2.3885 Cl 0 0 0 0 0 0 -3.2343 -2.5666 0.0394 C 0 0 1 0 0 0 -3.3056 -1.6075 0.5542 H 0 0 0 0 0 0 -3.9098 -2.4327 -1.3357 C 0 0 0 0 0 0 -5.3909 -2.1956 -1.1539 C 0 0 0 0 0 0 -6.1241 -1.4684 -2.1148 C 0 0 0 0 0 0 -7.5038 -1.2572 -1.9330 C 0 0 0 0 0 0 -8.1512 -1.7745 -0.7949 C 0 0 0 0 0 0 -7.4187 -2.5025 0.1633 C 0 0 0 0 0 0 -6.0320 -2.7146 -0.0049 C 0 0 0 0 0 0 -5.2720 -3.5057 1.0126 C 0 0 0 0 0 0 -5.8166 -4.1525 1.9047 O 0 0 0 0 0 0 -3.9223 -3.5017 0.8730 O 0 0 0 0 0 0 -1.4924 -4.7043 1.0948 H 0 0 0 0 0 0 -2.1501 -5.0113 -0.5206 H 0 0 0 0 0 0 -0.4359 -4.6351 -0.3217 H 0 0 0 0 0 0 1.3316 -1.3159 -0.1284 H 0 0 0 0 0 0 1.6356 2.5255 1.7622 H 0 0 0 0 0 0 3.1194 2.8756 0.9455 H 0 0 0 0 0 0 3.2743 4.7469 -0.7555 H 0 0 0 0 0 0 2.6977 7.1282 -1.1241 H 0 0 0 0 0 0 0.7473 8.1362 0.0503 H 0 0 0 0 0 0 -0.6208 6.7503 1.5967 H 0 0 0 0 0 0 -3.4648 -1.6115 -1.8997 H 0 0 0 0 0 0 -3.7738 -3.3402 -1.9253 H 0 0 0 0 0 0 -5.6342 -1.0705 -2.9921 H 0 0 0 0 0 0 -8.0670 -0.6998 -2.6676 H 0 0 0 0 0 0 -9.2110 -1.6154 -0.6565 H 0 0 0 0 0 0 -7.9255 -2.9002 1.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M END > ZINC03972214 > 9_S_11_7_12_10 > 20_R_31_2_22_21 > -8.26803 > 8.27955e-05 > 1 > 9_S_11_7_12_10 > 20_R_31_2_22_21 > 9_S_11_7_12_10 > 20_R_31_2_22_21 > ZINC03972214-4950 $$$$ ZINC03972630 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2428 4.7224 0.4199 C 0 0 0 0 0 0 2.9357 5.1711 0.7470 O 0 0 0 0 0 0 1.8838 4.3034 0.5557 C 0 0 0 0 0 0 0.6049 4.7596 0.9277 C 0 0 0 0 0 0 -0.5281 3.9379 0.7732 C 0 0 0 0 0 0 -0.4059 2.6387 0.2361 C 0 0 0 0 0 0 0.8744 2.1836 -0.1432 C 0 0 0 0 0 0 2.0102 3.0012 0.0145 C 0 0 0 0 0 0 -1.5794 1.7786 0.0993 C 0 0 0 0 0 0 -1.9915 0.9176 -0.8872 C 0 0 0 0 0 0 -3.2197 0.3981 -0.3696 C 0 0 0 0 0 0 -3.5188 0.8610 0.8347 N 0 0 0 0 0 0 -2.5129 1.7094 1.1085 N 0 0 0 0 0 0 -2.4650 2.2191 1.9814 H 0 0 0 0 0 0 -1.3176 0.6521 -2.1756 C 0 0 0 0 0 0 -1.3229 -0.4400 -2.8657 N 0 0 0 0 0 0 -2.0211 -1.5083 -2.2930 N 0 0 2 0 0 0 -1.1474 -2.8395 -1.6370 S 0 0 0 0 0 0 -2.1445 -3.7368 -1.0379 O 0 0 0 0 0 0 -0.2375 -3.3208 -2.6865 O 0 0 0 0 0 0 -0.1780 -2.0984 -0.3231 C 0 0 0 0 0 0 1.1953 -1.8480 -0.5168 C 0 0 0 0 0 0 1.9455 -1.2430 0.5125 C 0 0 0 0 0 0 1.3196 -0.8850 1.7240 C 0 0 0 0 0 0 -0.0519 -1.1467 1.9169 C 0 0 0 0 0 0 -0.8024 -1.7606 0.8938 C 0 0 0 0 0 0 2.2309 -0.1105 2.9646 Cl 0 0 0 0 0 0 4.9606 5.5112 0.6448 H 0 0 0 0 0 0 4.5222 3.8460 1.0063 H 0 0 0 0 0 0 4.3305 4.4906 -0.6424 H 0 0 0 0 0 0 0.4956 5.7533 1.3378 H 0 0 0 0 0 0 -1.4967 4.3189 1.0621 H 0 0 0 0 0 0 0.9950 1.1912 -0.5496 H 0 0 0 0 0 0 2.9678 2.6041 -0.2850 H 0 0 0 0 0 0 -3.8994 -0.3060 -0.8275 H 0 0 0 0 0 0 -0.7301 1.4783 -2.5776 H 0 0 0 0 0 0 -2.6992 -1.8780 -2.9579 H 0 0 0 0 0 0 1.6610 -2.1163 -1.4544 H 0 0 0 0 0 0 2.9979 -1.0442 0.3710 H 0 0 0 0 0 0 -0.5302 -0.8716 2.8457 H 0 0 0 0 0 0 -1.8568 -1.9577 1.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03972630 > 17.891 > 0.000122834 > 1 > 17_R_18_16_37 > 17_R_18_16_37 > ZINC03972630-4951 $$$$ ZINC03972630 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2987 4.4385 0.4618 C 0 0 0 0 0 0 3.0187 4.9786 0.7549 O 0 0 0 0 0 0 1.9169 4.1734 0.5685 C 0 0 0 0 0 0 0.6692 4.6971 0.9577 C 0 0 0 0 0 0 -0.5088 3.9393 0.8114 C 0 0 0 0 0 0 -0.4650 2.6389 0.2641 C 0 0 0 0 0 0 0.7845 2.1162 -0.1334 C 0 0 0 0 0 0 1.9649 2.8696 0.0176 C 0 0 0 0 0 0 -1.7003 1.8511 0.1270 C 0 0 0 0 0 0 -2.0985 0.9341 -0.9024 C 0 0 0 0 0 0 -3.3338 0.5040 -0.4921 C 0 0 0 0 0 0 -3.6057 1.1214 0.7024 N 0 0 0 0 0 0 -2.6163 1.9439 1.0865 N 0 0 0 0 0 0 -4.4481 1.0036 1.2519 H 0 0 0 0 0 0 -1.3611 0.5845 -2.1354 C 0 0 0 0 0 0 -1.3429 -0.5505 -2.7542 N 0 0 0 0 0 0 -2.0703 -1.5751 -2.1406 N 0 0 2 0 0 0 -1.2364 -2.8772 -1.3836 S 0 0 0 0 0 0 -2.2502 -3.6288 -0.6308 O 0 0 0 0 0 0 -0.4311 -3.5347 -2.4225 O 0 0 0 0 0 0 -0.1391 -2.0693 -0.2159 C 0 0 0 0 0 0 1.2378 -1.9701 -0.5001 C 0 0 0 0 0 0 2.0952 -1.3293 0.4177 C 0 0 0 0 0 0 1.5735 -0.7859 1.6094 C 0 0 0 0 0 0 0.1958 -0.8882 1.8901 C 0 0 0 0 0 0 -0.6627 -1.5371 0.9790 C 0 0 0 0 0 0 2.6224 0.0183 2.7154 Cl 0 0 0 0 0 0 5.0639 5.1768 0.7009 H 0 0 0 0 0 0 4.5021 3.5479 1.0584 H 0 0 0 0 0 0 4.3951 4.1952 -0.5971 H 0 0 0 0 0 0 0.6177 5.6893 1.3815 H 0 0 0 0 0 0 -1.4542 4.3566 1.1273 H 0 0 0 0 0 0 0.8512 1.1194 -0.5398 H 0 0 0 0 0 0 2.8964 2.4215 -0.2915 H 0 0 0 0 0 0 -4.0323 -0.1814 -0.9497 H 0 0 0 0 0 0 -0.7457 1.3809 -2.5558 H 0 0 0 0 0 0 -2.7237 -1.9800 -2.8095 H 0 0 0 0 0 0 1.6265 -2.3845 -1.4193 H 0 0 0 0 0 0 3.1517 -1.2485 0.2071 H 0 0 0 0 0 0 -0.2019 -0.4619 2.8000 H 0 0 0 0 0 0 -1.7205 -1.6188 1.1821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 35 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03972630 > 20.087 > 0.000119834 > 1 > 17_R_18_16_37 > 17_R_18_16_37 > ZINC03972630-4952 $$$$ ZINC03972642 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3795 8.7440 1.2957 C 0 0 0 0 0 0 3.0070 9.0841 1.1677 O 0 0 0 0 0 0 2.0740 8.0679 1.2000 C 0 0 0 0 0 0 2.4119 6.6942 1.2446 C 0 0 0 0 0 0 1.4100 5.7021 1.2772 C 0 0 0 0 0 0 0.0505 6.0912 1.2899 C 0 0 0 0 0 0 -0.3101 7.4582 1.2288 C 0 0 0 0 0 0 0.7088 8.4353 1.1818 C 0 0 0 0 0 0 0.3566 9.7597 1.1412 O 0 0 0 0 0 0 0.3980 10.3096 -0.1642 C 0 0 0 0 0 0 -1.6154 7.9054 1.2078 O 0 0 0 0 0 0 -2.6617 6.9477 1.1470 C 0 0 0 0 0 0 1.8057 4.2535 1.3297 C 0 0 0 0 0 0 2.8922 3.9082 1.7914 O 0 0 0 0 0 0 0.9275 3.4073 0.7737 N 0 0 0 0 0 0 1.0805 2.0625 0.6967 N 0 0 0 0 0 0 0.1503 1.3508 0.1596 C 0 0 0 0 0 0 -1.0662 1.8713 -0.4936 C 0 0 0 0 0 0 -1.2305 3.0331 -1.3106 C 0 0 0 0 0 0 -2.4806 3.2263 -1.6976 N 0 0 0 0 0 0 -3.1407 2.1694 -1.1902 N 0 0 0 0 0 0 -4.1290 2.0243 -1.3566 H 0 0 0 0 0 0 -2.3238 1.3247 -0.4738 C 0 0 0 0 0 0 -2.8603 0.1168 0.1437 C 0 0 0 0 0 0 -2.2617 -1.1403 -0.0924 C 0 0 0 0 0 0 -2.7856 -2.3061 0.5012 C 0 0 0 0 0 0 -3.9152 -2.2246 1.3356 C 0 0 0 0 0 0 -4.5210 -0.9776 1.5748 C 0 0 0 0 0 0 -3.9965 0.1872 0.9798 C 0 0 0 0 0 0 -4.4194 -3.3430 1.9050 F 0 0 0 0 0 0 4.9757 9.6563 1.3065 H 0 0 0 0 0 0 4.5744 8.2124 2.2282 H 0 0 0 0 0 0 4.7199 8.1383 0.4549 H 0 0 0 0 0 0 3.4429 6.3724 1.2548 H 0 0 0 0 0 0 -0.7133 5.3330 1.3546 H 0 0 0 0 0 0 -0.2679 9.7695 -0.8388 H 0 0 0 0 0 0 0.0718 11.3489 -0.1320 H 0 0 0 0 0 0 1.4068 10.2881 -0.5780 H 0 0 0 0 0 0 -2.6858 6.3276 2.0439 H 0 0 0 0 0 0 -3.6181 7.4662 1.0806 H 0 0 0 0 0 0 -2.5714 6.3101 0.2662 H 0 0 0 0 0 0 0.0651 3.7726 0.4054 H 0 0 0 0 0 0 0.2633 0.2675 0.2029 H 0 0 0 0 0 0 -0.4836 3.7515 -1.6187 H 0 0 0 0 0 0 -1.4002 -1.2174 -0.7398 H 0 0 0 0 0 0 -2.3255 -3.2660 0.3176 H 0 0 0 0 0 0 -5.3867 -0.9200 2.2183 H 0 0 0 0 0 0 -4.4651 1.1402 1.1791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03972642 > 30.4726 > 0.000156701 > 1 > ZINC03972642-4953 $$$$ ZINC03973304 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9750 -0.7965 -4.4505 C 0 0 0 0 0 0 0.8742 0.6098 -4.6119 O 0 0 0 0 0 0 0.0376 1.3124 -3.7691 C 0 0 0 0 0 0 -0.7468 0.7038 -2.7583 C 0 0 0 0 0 0 -1.5824 1.4798 -1.9341 C 0 0 0 0 0 0 -1.6579 2.8789 -2.1119 C 0 0 0 0 0 0 -0.8632 3.4870 -3.1056 C 0 0 0 0 0 0 -0.0176 2.7148 -3.9405 C 0 0 0 0 0 0 0.7726 3.2560 -4.9336 O 0 0 0 0 0 0 0.7913 4.6669 -5.0897 C 0 0 0 0 0 0 -2.5349 3.7316 -1.2400 C 0 0 0 0 0 0 -2.2199 4.8885 -0.9650 O 0 0 0 0 0 0 -3.6866 3.1600 -0.8600 N 0 0 0 0 0 0 -4.6462 3.7741 -0.1215 N 0 0 0 0 0 0 -5.6781 3.1037 0.2589 C 0 0 0 0 0 0 -5.8552 1.6497 0.1029 C 0 0 0 0 0 0 -4.8995 0.6075 0.3064 C 0 0 0 0 0 0 -5.3801 -0.5977 0.0478 N 0 0 0 0 0 0 -6.6646 -0.3670 -0.2819 N 0 0 0 0 0 0 -7.3039 -1.1198 -0.5048 H 0 0 0 0 0 0 -6.9933 0.9693 -0.2455 C 0 0 0 0 0 0 -8.3463 1.4140 -0.5609 C 0 0 0 0 0 0 -9.0498 2.2639 0.3204 C 0 0 0 0 0 0 -10.3585 2.6879 0.0153 C 0 0 0 0 0 0 -10.9768 2.2634 -1.1754 C 0 0 0 0 0 0 -10.2854 1.4140 -2.0591 C 0 0 0 0 0 0 -8.9771 0.9904 -1.7516 C 0 0 0 0 0 0 -12.5781 2.7804 -1.5497 Cl 0 0 0 0 0 0 1.3505 -1.0584 -3.4604 H 0 0 0 0 0 0 0.0151 -1.2869 -4.6171 H 0 0 0 0 0 0 1.6778 -1.1916 -5.1838 H 0 0 0 0 0 0 -0.7210 -0.3616 -2.5908 H 0 0 0 0 0 0 -2.1514 0.9858 -1.1607 H 0 0 0 0 0 0 -0.9237 4.5601 -3.2104 H 0 0 0 0 0 0 1.4835 4.9301 -5.8893 H 0 0 0 0 0 0 -0.1916 5.0504 -5.3660 H 0 0 0 0 0 0 1.1332 5.1648 -4.1812 H 0 0 0 0 0 0 -3.9010 2.2278 -1.1773 H 0 0 0 0 0 0 -6.4896 3.6553 0.7337 H 0 0 0 0 0 0 -3.8693 0.6944 0.6217 H 0 0 0 0 0 0 -8.5902 2.5881 1.2427 H 0 0 0 0 0 0 -10.8913 3.3375 0.6947 H 0 0 0 0 0 0 -10.7603 1.0912 -2.9743 H 0 0 0 0 0 0 -8.4529 0.3466 -2.4433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03973304 > 26.8487 > 5.04573e-05 > 1 > ZINC03973304-4954 $$$$ ZINC03973492 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6036 12.8676 -4.2159 C 0 0 0 0 0 0 1.1057 13.5118 -2.9196 C 0 0 0 0 0 0 0.5829 12.8375 -1.6953 C 0 0 0 0 0 0 1.2346 11.9368 -0.8906 C 0 0 0 0 0 0 0.4205 11.4862 0.1871 C 0 0 0 0 0 0 -0.8320 12.0363 0.2116 C 0 0 0 0 0 0 -1.0447 13.1356 -1.1238 S 0 0 0 0 0 0 -1.8350 11.7995 1.1266 N 0 0 0 0 0 0 -1.4901 10.9642 2.0676 C 0 0 0 0 0 0 -0.2249 10.3301 2.1736 N 0 0 0 0 0 0 0.7541 10.5091 1.2508 C 0 0 0 0 0 0 1.8253 9.8991 1.2764 O 0 0 0 0 0 0 0.0106 9.4966 3.3626 C 0 0 0 0 0 0 -0.6780 8.1450 3.2147 C 0 0 0 0 0 0 -1.6709 7.8901 3.8907 O 0 0 0 0 0 0 -0.1684 7.3270 2.2844 N 0 0 0 0 0 0 -0.6890 6.1165 1.9582 N 0 0 0 0 0 0 -0.3459 5.5764 0.8395 C 0 0 0 0 0 0 0.5125 6.2197 -0.1819 C 0 0 0 0 0 0 0.0592 7.3307 -0.9554 C 0 0 0 0 0 0 -1.2385 7.8871 -0.8027 C 0 0 0 0 0 0 -1.6509 8.9873 -1.5774 C 0 0 0 0 0 0 -0.7791 9.5466 -2.5264 C 0 0 0 0 0 0 0.5082 9.0079 -2.6968 C 0 0 0 0 0 0 0.9286 7.9091 -1.9196 C 0 0 0 0 0 0 2.2224 7.3900 -2.1128 C 0 0 0 0 0 0 2.6630 6.2934 -1.3550 C 0 0 0 0 0 0 1.8203 5.7090 -0.3937 C 0 0 0 0 0 0 2.3176 4.6577 0.3284 O 0 0 0 0 0 0 1.0010 13.3867 -5.0883 H 0 0 0 0 0 0 0.9108 11.8239 -4.2804 H 0 0 0 0 0 0 -0.4847 12.9009 -4.2761 H 0 0 0 0 0 0 0.8170 14.5635 -2.9025 H 0 0 0 0 0 0 2.1962 13.4999 -2.9070 H 0 0 0 0 0 0 2.2441 11.5792 -1.0331 H 0 0 0 0 0 0 -2.1847 10.6946 2.8658 H 0 0 0 0 0 0 -0.3744 9.9960 4.2534 H 0 0 0 0 0 0 1.0715 9.3359 3.5624 H 0 0 0 0 0 0 0.6156 7.6405 1.7253 H 0 0 0 0 0 0 -0.7107 4.5727 0.6188 H 0 0 0 0 0 0 -1.9430 7.4872 -0.0877 H 0 0 0 0 0 0 -2.6373 9.4076 -1.4401 H 0 0 0 0 0 0 -1.0927 10.3981 -3.1135 H 0 0 0 0 0 0 1.1733 9.4490 -3.4248 H 0 0 0 0 0 0 2.8852 7.8291 -2.8443 H 0 0 0 0 0 0 3.6585 5.9015 -1.5070 H 0 0 0 0 0 0 1.7707 4.3861 1.0510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC03973492 > -5.16955 > 0.000115918 > 1 > ZINC03973492-4955 $$$$ ZINC03973529 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0033 0.7046 1.0857 C 0 0 0 0 0 0 0.0542 0.9599 0.0090 C 0 0 0 0 0 0 -0.5904 1.3783 -1.1823 O 0 0 0 0 0 0 0.1529 1.6726 -2.2762 C 0 0 0 0 0 0 1.3853 1.6306 -2.2595 O 0 0 0 0 0 0 -0.6741 2.0461 -3.4728 C 0 0 0 0 0 0 -0.2526 1.7954 -4.7517 C 0 0 0 0 0 0 -0.8236 2.1962 -6.0622 C 0 0 0 0 0 0 -1.8836 3.0411 -6.4618 C 0 0 0 0 0 0 -2.1440 3.2045 -7.8415 C 0 0 0 0 0 0 -1.3499 2.5498 -8.8115 C 0 0 0 0 0 0 -0.2719 1.7319 -8.4120 C 0 0 0 0 0 0 -0.0371 1.5870 -7.0322 C 0 0 0 0 0 0 1.0130 0.8596 -6.3164 C 0 0 0 0 0 0 0.8854 1.0224 -5.0419 N 0 0 0 0 0 0 2.0021 0.1702 -7.0094 N 0 0 0 0 0 0 2.8213 -0.7816 -6.5328 C 0 0 0 0 0 0 2.8534 -1.1982 -5.3769 O 0 0 0 0 0 0 3.7953 -1.3105 -7.5446 C 0 0 0 0 0 0 3.4137 -1.5233 -8.8914 C 0 0 0 0 0 0 4.3423 -2.0348 -9.8198 C 0 0 0 0 0 0 5.6525 -2.3451 -9.4075 C 0 0 0 0 0 0 6.0330 -2.1532 -8.0660 C 0 0 0 0 0 0 5.1060 -1.6431 -7.1382 C 0 0 0 0 0 0 7.6351 -2.5433 -7.5617 Cl 0 0 0 0 0 0 -1.9615 2.7342 -3.1773 C 0 0 0 0 0 0 -3.0231 2.4552 -3.7353 O 0 0 0 0 0 0 -1.9916 3.8628 -2.1467 C 0 0 0 0 0 0 -0.5377 0.3787 2.0158 H 0 0 0 0 0 0 -1.5758 1.6082 1.2958 H 0 0 0 0 0 0 -1.7015 -0.0716 0.7715 H 0 0 0 0 0 0 0.6280 0.0513 -0.1806 H 0 0 0 0 0 0 0.7544 1.7274 0.3425 H 0 0 0 0 0 0 -2.4961 3.5777 -5.7566 H 0 0 0 0 0 0 -2.9584 3.8412 -8.1568 H 0 0 0 0 0 0 -1.5643 2.6875 -9.8618 H 0 0 0 0 0 0 0.3503 1.2427 -9.1458 H 0 0 0 0 0 0 2.1129 0.3759 -7.9855 H 0 0 0 0 0 0 2.4056 -1.3163 -9.2209 H 0 0 0 0 0 0 4.0497 -2.1992 -10.8470 H 0 0 0 0 0 0 6.3663 -2.7399 -10.1158 H 0 0 0 0 0 0 5.4023 -1.5054 -6.1072 H 0 0 0 0 0 0 -1.0218 4.3558 -2.0821 H 0 0 0 0 0 0 -2.7377 4.6058 -2.4272 H 0 0 0 0 0 0 -2.2519 3.4683 -1.1648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03973529 > 51.32 > 7.87427e-05 > 1 > ZINC03973529-4956 $$$$ ZINC03973530 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9104 -1.5173 1.9840 C 0 0 0 0 0 0 -1.3892 -0.3064 1.1738 C 0 0 0 0 0 0 -2.3289 0.5900 1.9943 C 0 0 0 0 0 0 -0.2428 0.4391 0.7816 O 0 0 0 0 0 0 -0.2408 1.1660 -0.3622 C 0 0 0 0 0 0 -1.1993 1.2108 -1.1370 O 0 0 0 0 0 0 0.9941 1.9808 -0.5086 C 0 0 0 0 0 0 2.2459 1.4730 -0.2868 C 0 0 0 0 0 0 2.6937 0.0730 -0.0969 C 0 0 0 0 0 0 2.0581 -1.1826 -0.2123 C 0 0 0 0 0 0 2.8140 -2.3521 0.0307 C 0 0 0 0 0 0 4.1876 -2.2705 0.3610 C 0 0 0 0 0 0 4.8295 -1.0152 0.4325 C 0 0 0 0 0 0 4.0513 0.1303 0.1858 C 0 0 0 0 0 0 4.4216 1.5460 0.1210 C 0 0 0 0 0 0 3.3981 2.2713 -0.1862 N 0 0 0 0 0 0 5.7370 1.9565 0.2884 N 0 0 0 0 0 0 6.1464 3.0838 0.8920 C 0 0 0 0 0 0 5.4154 3.9333 1.3981 O 0 0 0 0 0 0 7.6346 3.2798 0.8907 C 0 0 0 0 0 0 8.1686 4.5802 0.7535 C 0 0 0 0 0 0 9.5626 4.7852 0.7642 C 0 0 0 0 0 0 10.4330 3.6900 0.9237 C 0 0 0 0 0 0 9.9086 2.3933 1.0802 C 0 0 0 0 0 0 8.5161 2.1876 1.0689 C 0 0 0 0 0 0 10.9700 1.0507 1.2891 Cl 0 0 0 0 0 0 0.7594 3.4230 -0.8420 C 0 0 0 0 0 0 1.5591 4.1213 -1.4674 O 0 0 0 0 0 0 -0.5275 4.1138 -0.3849 C 0 0 0 0 0 0 -0.3459 -1.2072 2.8640 H 0 0 0 0 0 0 -1.7533 -2.1202 2.3224 H 0 0 0 0 0 0 -0.2663 -2.1619 1.3865 H 0 0 0 0 0 0 -1.9188 -0.6752 0.2935 H 0 0 0 0 0 0 -3.2077 0.0364 2.3255 H 0 0 0 0 0 0 -1.8288 0.9855 2.8787 H 0 0 0 0 0 0 -2.6807 1.4362 1.4033 H 0 0 0 0 0 0 1.0220 -1.2746 -0.4961 H 0 0 0 0 0 0 2.3389 -3.3199 -0.0456 H 0 0 0 0 0 0 4.7509 -3.1752 0.5415 H 0 0 0 0 0 0 5.8823 -0.9433 0.6604 H 0 0 0 0 0 0 6.4639 1.3386 -0.0240 H 0 0 0 0 0 0 7.5017 5.4248 0.6382 H 0 0 0 0 0 0 9.9623 5.7831 0.6539 H 0 0 0 0 0 0 11.5021 3.8441 0.9342 H 0 0 0 0 0 0 8.1394 1.1864 1.2143 H 0 0 0 0 0 0 -0.7938 3.8063 0.6259 H 0 0 0 0 0 0 -0.3915 5.1952 -0.3880 H 0 0 0 0 0 0 -1.3487 3.8703 -1.0587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03973530 > 50.326 > 9.5397e-05 > 1 > ZINC03973530-4957 $$$$ ZINC03973531 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4407 12.9671 0.3408 C 0 0 0 0 0 0 4.0093 11.4988 0.4311 C 0 0 0 0 0 0 4.4339 10.8536 1.7580 C 0 0 0 0 0 0 2.5924 11.4598 0.3182 O 0 0 0 0 0 0 1.9658 10.4136 -0.2836 C 0 0 0 0 0 0 2.5853 9.4706 -0.7817 O 0 0 0 0 0 0 0.4702 10.5363 -0.2678 C 0 0 0 0 0 0 -0.3444 9.4372 -0.2041 C 0 0 0 0 0 0 -1.8189 9.3079 -0.3192 C 0 0 0 0 0 0 -2.8667 10.1981 -0.6456 C 0 0 0 0 0 0 -4.1934 9.7110 -0.6715 C 0 0 0 0 0 0 -4.4725 8.3528 -0.3932 C 0 0 0 0 0 0 -3.4222 7.4578 -0.0993 C 0 0 0 0 0 0 -2.1121 7.9709 -0.0803 C 0 0 0 0 0 0 -0.8296 7.2995 0.1392 C 0 0 0 0 0 0 0.1445 8.1398 0.0290 N 0 0 0 0 0 0 -0.7695 5.9280 0.3580 N 0 0 0 0 0 0 0.2307 5.2386 0.9317 C 0 0 0 0 0 0 1.2868 5.7088 1.3496 O 0 0 0 0 0 0 -0.0053 3.7575 0.9975 C 0 0 0 0 0 0 1.0783 2.8678 0.8256 C 0 0 0 0 0 0 0.8779 1.4750 0.8971 C 0 0 0 0 0 0 -0.4084 0.9621 1.1521 C 0 0 0 0 0 0 -1.4900 1.8420 1.3440 C 0 0 0 0 0 0 -1.2905 3.2337 1.2726 C 0 0 0 0 0 0 -3.0643 1.2186 1.6686 Cl 0 0 0 0 0 0 -0.0623 11.9244 -0.3580 C 0 0 0 0 0 0 -0.9927 12.3405 0.3329 O 0 0 0 0 0 0 0.5472 12.9000 -1.3649 C 0 0 0 0 0 0 3.9960 13.5611 1.1399 H 0 0 0 0 0 0 5.5242 13.0621 0.4156 H 0 0 0 0 0 0 4.1359 13.4048 -0.6099 H 0 0 0 0 0 0 4.4741 10.9597 -0.3963 H 0 0 0 0 0 0 5.5166 10.8839 1.8805 H 0 0 0 0 0 0 3.9840 11.3630 2.6104 H 0 0 0 0 0 0 4.1295 9.8068 1.7973 H 0 0 0 0 0 0 -2.6946 11.2334 -0.8885 H 0 0 0 0 0 0 -5.0029 10.3861 -0.9105 H 0 0 0 0 0 0 -5.4935 7.9988 -0.4176 H 0 0 0 0 0 0 -3.6243 6.4160 0.0976 H 0 0 0 0 0 0 -1.5692 5.3820 0.0937 H 0 0 0 0 0 0 2.0696 3.2594 0.6376 H 0 0 0 0 0 0 1.7120 0.8017 0.7605 H 0 0 0 0 0 0 -0.5651 -0.1052 1.2095 H 0 0 0 0 0 0 -2.1319 3.8872 1.4481 H 0 0 0 0 0 0 0.9651 12.3668 -2.2186 H 0 0 0 0 0 0 -0.2158 13.5879 -1.7283 H 0 0 0 0 0 0 1.3377 13.4825 -0.8923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03973531 > 50.5007 > 5.15098e-05 > 1 > ZINC03973531-4958 $$$$ ZINC03973822 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.0238 -3.5029 -4.5765 C 0 0 0 0 0 0 -6.5101 -4.2241 -3.4685 C 0 0 0 0 0 0 -6.2255 -3.7832 -2.1611 C 0 0 0 0 0 0 -5.4508 -2.6243 -1.9562 C 0 0 0 0 0 0 -4.9719 -1.8987 -3.0687 C 0 0 0 0 0 0 -5.2557 -2.3392 -4.3763 C 0 0 0 0 0 0 -5.1894 -2.2104 -0.6753 O 0 0 0 0 0 0 -3.8760 -2.0897 -0.3007 C 0 0 0 0 0 0 -2.9873 -3.1817 -0.3935 C 0 0 0 0 0 0 -1.6465 -3.0366 0.0094 C 0 0 0 0 0 0 -1.1899 -1.8000 0.5049 C 0 0 0 0 0 0 -2.0706 -0.6965 0.5935 C 0 0 0 0 0 0 -3.4169 -0.8570 0.2030 C 0 0 0 0 0 0 -1.6316 0.6116 1.1167 C 0 0 0 0 0 0 -0.5552 1.2434 0.7884 N 0 0 0 0 0 0 0.2325 0.7565 -0.2137 N 0 0 0 0 0 0 1.4189 1.2738 -0.6100 C 0 0 0 0 0 0 2.2874 0.5712 -1.8371 S 0 0 0 0 0 0 1.7574 2.3765 0.1048 N 0 0 0 0 0 0 2.9738 3.1717 -0.0739 C 0 0 1 0 0 0 3.8183 2.5153 -0.2932 H 0 0 0 0 0 0 2.8404 4.1909 -1.2248 C 0 0 0 0 0 0 3.9768 5.2127 -1.1039 C 0 0 0 0 0 0 4.3601 5.3387 0.6658 S 0 0 0 0 0 0 3.7868 6.5808 1.1968 O 0 0 0 0 0 0 5.7708 4.9897 0.8668 O 0 0 0 0 0 0 3.3212 3.9489 1.2018 C 0 0 0 0 0 0 -6.2423 -3.8405 -5.5796 H 0 0 0 0 0 0 -7.1027 -5.1145 -3.6208 H 0 0 0 0 0 0 -6.6003 -4.3346 -1.3113 H 0 0 0 0 0 0 -4.3850 -1.0045 -2.9189 H 0 0 0 0 0 0 -4.8849 -1.7835 -5.2254 H 0 0 0 0 0 0 -3.3368 -4.1319 -0.7719 H 0 0 0 0 0 0 -0.9701 -3.8769 -0.0567 H 0 0 0 0 0 0 -0.1621 -1.7102 0.8295 H 0 0 0 0 0 0 -4.1093 -0.0305 0.2754 H 0 0 0 0 0 0 -2.2908 1.0889 1.8428 H 0 0 0 0 0 0 -0.1103 -0.0675 -0.6926 H 0 0 0 0 0 0 1.0883 2.6502 0.8105 H 0 0 0 0 0 0 2.8440 3.7060 -2.2017 H 0 0 0 0 0 0 1.8873 4.7136 -1.1332 H 0 0 0 0 0 0 3.7238 6.2003 -1.4861 H 0 0 0 0 0 0 4.8833 4.8651 -1.5981 H 0 0 0 0 0 0 2.4508 4.3882 1.6852 H 0 0 0 0 0 0 3.8775 3.3608 1.9305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03973822 > 20_S_19_27_22_21 > -36.1606 > 9.62161e-05 > 1 > 20_S_19_27_22_21 > 20_S_19_27_22_21 > ZINC03973822-4959 $$$$ ZINC03974208 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.6042 5.3390 3.8804 C 0 0 0 0 0 0 -2.8941 4.3781 2.9529 C 0 0 0 0 0 0 -1.9000 3.6818 3.4936 N 0 0 0 0 0 0 -1.2083 2.8088 2.7342 C 0 0 0 0 0 0 -1.5408 2.6407 1.3636 C 0 0 0 0 0 0 -1.0238 1.8152 0.2773 C 0 0 0 0 0 0 -1.7453 2.0063 -0.8838 C 0 0 0 0 0 0 -3.0250 3.1790 -0.7472 S 0 0 0 0 0 0 -2.6364 3.4516 0.9374 C 0 0 0 0 0 0 -3.3372 4.3361 1.7008 N 0 0 0 0 0 0 -1.5567 1.3697 -2.1861 C 0 0 0 0 0 0 -0.2706 1.1709 -2.7239 C 0 0 0 0 0 0 -0.1387 0.5431 -3.9731 C 0 0 0 0 0 0 -1.1905 0.1168 -4.6958 N 0 0 0 0 0 0 -2.4217 0.3051 -4.1874 C 0 0 0 0 0 0 -2.6547 0.9200 -2.9460 C 0 0 0 0 0 0 0.1031 0.9104 0.4874 C 0 0 0 0 0 0 -0.1043 -0.4840 0.5067 C 0 0 0 0 0 0 0.9826 -1.3576 0.7063 C 0 0 0 0 0 0 2.2796 -0.8402 0.8827 C 0 0 0 0 0 0 2.4912 0.5507 0.8527 C 0 0 0 0 0 0 1.4052 1.4257 0.6570 C 0 0 0 0 0 0 3.3217 -1.6798 1.0840 F 0 0 0 0 0 0 -0.2300 2.1189 3.3412 N 0 0 0 0 0 0 0.3096 2.3336 4.6710 C 0 0 0 0 0 0 1.1946 1.1480 5.0617 C 0 0 0 0 0 0 2.1972 0.9952 4.0740 O 0 0 0 0 0 0 -2.9862 6.2209 4.0468 H 0 0 0 0 0 0 -4.5588 5.6617 3.4638 H 0 0 0 0 0 0 -3.7973 4.8668 4.8438 H 0 0 0 0 0 0 0.6111 1.4932 -2.1906 H 0 0 0 0 0 0 0.8382 0.3799 -4.4036 H 0 0 0 0 0 0 -3.2477 -0.0485 -4.7867 H 0 0 0 0 0 0 -3.6670 1.0349 -2.5885 H 0 0 0 0 0 0 -1.0974 -0.8871 0.3694 H 0 0 0 0 0 0 0.8256 -2.4258 0.7250 H 0 0 0 0 0 0 3.4864 0.9448 0.9952 H 0 0 0 0 0 0 1.5755 2.4928 0.6446 H 0 0 0 0 0 0 0.3700 1.5430 2.7607 H 0 0 0 0 0 0 0.8821 3.2621 4.6788 H 0 0 0 0 0 0 -0.5031 2.4503 5.3897 H 0 0 0 0 0 0 1.6549 1.3203 6.0358 H 0 0 0 0 0 0 0.6050 0.2326 5.1356 H 0 0 0 0 0 0 2.7389 0.2540 4.3028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03974208 > -94.4927 > 0.000159761 > 1 > ZINC03974208-4960 $$$$ ZINC03974267 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6791 -4.0712 1.7433 C 0 0 0 0 0 0 -2.7059 -2.8449 2.4572 O 0 0 0 0 0 0 -3.9290 -2.2451 2.6857 C 0 0 0 0 0 0 -5.1543 -2.7503 2.1813 C 0 0 0 0 0 0 -6.3692 -2.0944 2.4566 C 0 0 0 0 0 0 -6.3785 -0.9291 3.2428 C 0 0 0 0 0 0 -5.1702 -0.4170 3.7479 C 0 0 0 0 0 0 -3.9459 -1.0574 3.4637 C 0 0 0 0 0 0 -2.7736 -0.5203 4.0000 N 0 0 0 0 0 0 -1.9751 0.0657 3.1729 C 0 0 0 0 0 0 -0.7821 0.5786 3.6378 N 0 0 0 0 0 0 0.0487 1.1631 2.7738 C 0 0 0 0 0 0 1.1554 1.5912 3.0891 O 0 0 0 0 0 0 -0.4816 1.2487 1.3478 C 0 0 2 0 0 0 -0.6613 2.3050 1.1430 H 0 0 0 0 0 0 -2.0663 0.3925 1.3887 S 0 0 0 0 0 0 0.5013 0.6346 0.3266 C 0 0 0 0 0 0 0.2440 1.1088 -1.1023 C 0 0 0 0 0 0 -0.0320 2.2876 -1.3094 O 0 0 0 0 0 0 0.3648 0.1761 -2.0639 N 0 0 0 0 0 0 0.1715 0.3047 -3.4665 C 0 0 0 0 0 0 0.7524 -0.6816 -4.2933 C 0 0 0 0 0 0 0.5867 -0.6304 -5.6912 C 0 0 0 0 0 0 -0.1692 0.4026 -6.2745 C 0 0 0 0 0 0 -0.7627 1.3828 -5.4591 C 0 0 0 0 0 0 -0.5987 1.3345 -4.0610 C 0 0 0 0 0 0 -0.3934 0.4677 -8.1620 Br 0 0 0 0 0 0 -1.6513 -4.4284 1.6823 H 0 0 0 0 0 0 -3.2653 -4.8402 2.2484 H 0 0 0 0 0 0 -3.0454 -3.9460 0.7235 H 0 0 0 0 0 0 -5.1920 -3.6443 1.5792 H 0 0 0 0 0 0 -7.2963 -2.4900 2.0679 H 0 0 0 0 0 0 -7.3108 -0.4288 3.4614 H 0 0 0 0 0 0 -5.1836 0.4756 4.3563 H 0 0 0 0 0 0 -0.5245 0.4784 4.6056 H 0 0 0 0 0 0 0.4696 -0.4537 0.3864 H 0 0 0 0 0 0 1.5244 0.9270 0.5683 H 0 0 0 0 0 0 0.6768 -0.7288 -1.7509 H 0 0 0 0 0 0 1.3375 -1.4830 -3.8667 H 0 0 0 0 0 0 1.0385 -1.3830 -6.3203 H 0 0 0 0 0 0 -1.3477 2.1724 -5.9071 H 0 0 0 0 0 0 -1.0802 2.0959 -3.4656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03974267 > 14_R_16_12_17_15 > -25.4976 > 7.63993e-05 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03974267-4961 $$$$ ZINC03974268 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.8451 -4.9943 -3.9075 C 0 0 0 0 0 0 7.5492 -5.5659 -3.9978 O 0 0 0 0 0 0 6.7499 -5.2193 -5.0693 C 0 0 0 0 0 0 7.1675 -4.3484 -6.1075 C 0 0 0 0 0 0 6.3067 -4.0441 -7.1790 C 0 0 0 0 0 0 5.0205 -4.6091 -7.2320 C 0 0 0 0 0 0 4.5939 -5.4735 -6.2081 C 0 0 0 0 0 0 5.4423 -5.7708 -5.1210 C 0 0 0 0 0 0 4.9786 -6.6452 -4.1352 N 0 0 0 0 0 0 4.7098 -6.1302 -2.9827 C 0 0 0 0 0 0 4.2734 -6.9511 -1.9637 N 0 0 0 0 0 0 3.9962 -6.4125 -0.7755 C 0 0 0 0 0 0 3.5522 -7.0592 0.1691 O 0 0 0 0 0 0 4.2616 -4.9147 -0.6851 C 0 0 1 0 0 0 5.1208 -4.7920 -0.0243 H 0 0 0 0 0 0 4.7475 -4.4277 -2.3502 S 0 0 0 0 0 0 3.0336 -4.1325 -0.1678 C 0 0 0 0 0 0 3.4013 -2.7649 0.4051 C 0 0 0 0 0 0 4.4019 -2.6518 1.1084 O 0 0 0 0 0 0 2.5632 -1.7557 0.1077 N 0 0 0 0 0 0 2.6450 -0.3844 0.4743 C 0 0 0 0 0 0 3.8474 0.2520 0.8702 C 0 0 0 0 0 0 3.8521 1.6215 1.1992 C 0 0 0 0 0 0 2.6630 2.3693 1.1287 C 0 0 0 0 0 0 1.4674 1.7480 0.7247 C 0 0 0 0 0 0 1.4596 0.3786 0.3950 C 0 0 0 0 0 0 2.6714 4.2190 1.5712 Br 0 0 0 0 0 0 8.7973 -3.9064 -3.8439 H 0 0 0 0 0 0 9.3339 -5.3555 -3.0028 H 0 0 0 0 0 0 9.4677 -5.2823 -4.7555 H 0 0 0 0 0 0 8.1494 -3.9019 -6.1090 H 0 0 0 0 0 0 6.6378 -3.3813 -7.9653 H 0 0 0 0 0 0 4.3624 -4.3839 -8.0586 H 0 0 0 0 0 0 3.6073 -5.9106 -6.2572 H 0 0 0 0 0 0 4.1566 -7.9390 -2.1163 H 0 0 0 0 0 0 2.5507 -4.6834 0.6408 H 0 0 0 0 0 0 2.2909 -4.0354 -0.9600 H 0 0 0 0 0 0 1.7407 -2.0160 -0.4118 H 0 0 0 0 0 0 4.7817 -0.2868 0.9230 H 0 0 0 0 0 0 4.7708 2.1005 1.5040 H 0 0 0 0 0 0 0.5569 2.3260 0.6688 H 0 0 0 0 0 0 0.5301 -0.0782 0.0883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03974268 > 14_S_16_12_17_15 > -25.3805 > 0.000114706 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03974268-4962 $$$$ ZINC03974411 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.4558 -6.8604 -0.4578 C 0 0 0 0 0 0 4.2699 -6.9614 0.2937 C 0 0 0 0 0 0 3.3939 -5.8623 0.3800 C 0 0 0 0 0 0 3.6918 -4.6563 -0.2901 C 0 0 0 0 0 0 4.8909 -4.5567 -1.0354 C 0 0 0 0 0 0 5.7659 -5.6573 -1.1198 C 0 0 0 0 0 0 2.7674 -3.5907 -0.1453 N 0 0 0 0 0 0 2.5337 -2.5346 -0.9405 C 0 0 0 0 0 0 3.2162 -2.2413 -1.9215 O 0 0 0 0 0 0 1.3716 -1.6959 -0.4839 C 0 0 0 0 0 0 1.2842 -0.2716 -0.6730 C 0 0 0 0 0 0 0.1340 0.2594 -0.1453 C 0 0 0 0 0 0 -0.8736 -0.9512 0.5815 S 0 0 0 0 0 0 0.2470 -2.2146 0.1405 C 0 0 0 0 0 0 -0.0716 -3.5064 0.4807 N 0 0 0 0 0 0 -0.7225 -4.2613 -0.3211 C 0 0 0 0 0 0 -1.2860 -4.0169 -1.6694 C 0 0 0 0 0 0 -1.2953 -2.8852 -2.5130 C 0 0 0 0 0 0 -1.9307 -2.9842 -3.7715 C 0 0 0 0 0 0 -2.5447 -4.1929 -4.1778 C 0 0 0 0 0 0 -2.5316 -5.3227 -3.3316 C 0 0 0 0 0 0 -1.8929 -5.1970 -2.0861 C 0 0 0 0 0 0 -1.7479 -6.1709 -1.0962 N 0 0 0 0 0 0 -1.0666 -5.7103 -0.0399 C 0 0 0 0 0 0 -0.7508 -6.3533 0.9600 O 0 0 0 0 0 0 -0.2424 1.7038 -0.1454 C 0 0 0 0 0 0 0.9747 2.6029 -0.4145 C 0 0 0 0 0 0 1.8241 2.0538 -1.5755 C 0 0 0 0 0 0 2.3232 0.6151 -1.3200 C 0 0 0 0 0 0 6.1289 -7.7032 -0.5235 H 0 0 0 0 0 0 4.0306 -7.8820 0.8060 H 0 0 0 0 0 0 2.4865 -5.9580 0.9609 H 0 0 0 0 0 0 5.1620 -3.6435 -1.5443 H 0 0 0 0 0 0 6.6782 -5.5746 -1.6925 H 0 0 0 0 0 0 2.0659 -3.6929 0.5772 H 0 0 0 0 0 0 -0.8306 -1.9558 -2.2215 H 0 0 0 0 0 0 -1.9451 -2.1270 -4.4300 H 0 0 0 0 0 0 -3.0248 -4.2513 -5.1443 H 0 0 0 0 0 0 -2.9964 -6.2487 -3.6386 H 0 0 0 0 0 0 -2.0917 -7.1138 -1.1800 H 0 0 0 0 0 0 -0.9968 1.8708 -0.9148 H 0 0 0 0 0 0 -0.7044 1.9745 0.8047 H 0 0 0 0 0 0 0.6528 3.6250 -0.6161 H 0 0 0 0 0 0 1.5949 2.6443 0.4820 H 0 0 0 0 0 0 2.6685 2.7111 -1.7848 H 0 0 0 0 0 0 1.2082 2.0541 -2.4758 H 0 0 0 0 0 0 3.2054 0.6532 -0.6802 H 0 0 0 0 0 0 2.6584 0.1960 -2.2687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03974411 > 59.7929 > 9.01441e-05 > 1 > ZINC03974411-4963 $$$$ ZINC03974623 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.9854 -2.4955 1.2370 C 0 0 0 0 0 0 2.8359 -1.0007 0.9324 C 0 0 0 0 0 0 2.3159 -0.2034 2.1381 C 0 0 0 0 0 0 2.1549 1.2101 1.8171 N 0 0 0 0 0 0 3.1134 2.2187 1.8914 C 0 0 0 0 0 0 4.5195 2.1584 2.2899 C 0 0 0 0 0 0 5.0798 1.1200 2.6328 O 0 0 0 0 0 0 5.1432 3.3502 2.2413 N 0 0 0 0 0 0 6.1129 3.3638 2.5071 H 0 0 0 0 0 0 4.6094 4.5430 1.8689 C 0 0 0 0 0 0 5.3155 5.5496 1.8768 O 0 0 0 0 0 0 3.2919 4.5675 1.4961 N 0 0 0 0 0 0 2.5208 3.3742 1.5054 C 0 0 0 0 0 0 1.1929 3.1574 1.1641 N 0 0 0 0 0 0 1.0449 1.8457 1.3659 C 0 0 0 0 0 0 -0.1249 1.1270 1.1362 N 0 0 0 0 0 0 -1.2275 1.7465 0.7270 N 0 0 0 0 0 0 -2.2643 1.0226 0.5022 C 0 0 0 0 0 0 -3.5467 1.5393 0.0660 C 0 0 0 0 0 0 -4.6349 0.7807 -0.1828 C 0 0 0 0 0 0 -4.7525 -0.6863 -0.1493 C 0 0 0 0 0 0 -3.8667 -1.5174 -0.8718 C 0 0 0 0 0 0 -4.0025 -2.9184 -0.8218 C 0 0 0 0 0 0 -5.0289 -3.4993 -0.0531 C 0 0 0 0 0 0 -5.9225 -2.6772 0.6593 C 0 0 0 0 0 0 -5.7863 -1.2762 0.6070 C 0 0 0 0 0 0 -3.7554 3.4983 -0.1736 Br 0 0 0 0 0 0 2.6677 5.8251 1.0831 C 0 0 0 0 0 0 3.6878 -2.6612 2.0550 H 0 0 0 0 0 0 2.0317 -2.9436 1.5171 H 0 0 0 0 0 0 3.3620 -3.0334 0.3664 H 0 0 0 0 0 0 2.1646 -0.8699 0.0825 H 0 0 0 0 0 0 3.8029 -0.6013 0.6222 H 0 0 0 0 0 0 2.9960 -0.3010 2.9845 H 0 0 0 0 0 0 1.3636 -0.6049 2.4842 H 0 0 0 0 0 0 -0.0970 0.1317 1.2959 H 0 0 0 0 0 0 -2.2380 -0.0586 0.6380 H 0 0 0 0 0 0 -5.5365 1.2999 -0.4753 H 0 0 0 0 0 0 -3.0884 -1.0837 -1.4833 H 0 0 0 0 0 0 -3.3253 -3.5481 -1.3808 H 0 0 0 0 0 0 -5.1368 -4.5741 -0.0168 H 0 0 0 0 0 0 -6.7157 -3.1206 1.2440 H 0 0 0 0 0 0 -6.4781 -0.6536 1.1567 H 0 0 0 0 0 0 2.7289 6.5626 1.8842 H 0 0 0 0 0 0 3.1749 6.2321 0.2076 H 0 0 0 0 0 0 1.6148 5.7029 0.8277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03974623 > -8.33573 > 8.85717e-05 > 1 > ZINC03974623-4964 $$$$ ZINC03974623 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2223 -2.5272 1.2305 C 0 0 0 0 0 0 3.0091 -1.0410 0.9269 C 0 0 0 0 0 0 2.4470 -0.2764 2.1336 C 0 0 0 0 0 0 2.2315 1.1473 1.8242 N 0 0 0 0 0 0 3.1217 2.1898 1.9147 C 0 0 0 0 0 0 4.5551 2.2437 2.3305 C 0 0 0 0 0 0 5.1766 1.2473 2.6802 O 0 0 0 0 0 0 5.0921 3.4763 2.2820 N 0 0 0 0 0 0 6.0593 3.5536 2.5569 H 0 0 0 0 0 0 4.4876 4.6291 1.9046 C 0 0 0 0 0 0 5.1157 5.6792 1.9137 O 0 0 0 0 0 0 3.1757 4.5706 1.5210 N 0 0 0 0 0 0 2.4966 3.3238 1.5305 C 0 0 0 0 0 0 1.0695 1.6630 1.3723 C 0 0 0 0 0 0 -0.0558 0.9910 1.1222 N 0 0 0 0 0 0 -1.1415 1.6145 0.6775 N 0 0 0 0 0 0 -2.2046 0.9218 0.4548 C 0 0 0 0 0 0 -3.4382 1.5108 -0.0218 C 0 0 0 0 0 0 -4.5740 0.8255 -0.2679 C 0 0 0 0 0 0 -4.7911 -0.6274 -0.1841 C 0 0 0 0 0 0 -3.9678 -1.5402 -0.8817 C 0 0 0 0 0 0 -4.1987 -2.9262 -0.7843 C 0 0 0 0 0 0 -5.2577 -3.4097 0.0070 C 0 0 0 0 0 0 -6.0898 -2.5055 0.6936 C 0 0 0 0 0 0 -5.8593 -1.1197 0.5939 C 0 0 0 0 0 0 -3.4797 3.4745 -0.3161 Br 0 0 0 0 0 0 2.4882 5.7975 1.1044 C 0 0 0 0 0 0 3.9266 -2.6667 2.0518 H 0 0 0 0 0 0 2.2883 -3.0191 1.5041 H 0 0 0 0 0 0 3.6264 -3.0486 0.3617 H 0 0 0 0 0 0 2.3371 -0.9452 0.0728 H 0 0 0 0 0 0 3.9615 -0.6044 0.6219 H 0 0 0 0 0 0 3.1286 -0.3466 2.9829 H 0 0 0 0 0 0 1.5061 -0.7153 2.4691 H 0 0 0 0 0 0 -0.0765 -0.0125 1.2746 H 0 0 0 0 0 0 -2.2390 -0.1557 0.6208 H 0 0 0 0 0 0 -5.4341 1.3930 -0.5955 H 0 0 0 0 0 0 -3.1679 -1.1831 -1.5138 H 0 0 0 0 0 0 -3.5730 -3.6208 -1.3266 H 0 0 0 0 0 0 -5.4409 -4.4729 0.0775 H 0 0 0 0 0 0 -6.9104 -2.8752 1.2924 H 0 0 0 0 0 0 -6.5084 -0.4354 1.1223 H 0 0 0 0 0 0 2.5021 6.5365 1.9084 H 0 0 0 0 0 0 2.9889 6.2429 0.2421 H 0 0 0 0 0 0 1.4467 5.6341 0.8297 H 0 0 0 0 0 0 1.2144 2.9881 1.1937 N 0 3 0 0 0 0 0.4688 3.5860 0.8585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 46 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03974623 > 0.261007 > 5.56155e-05 > 1 > ZINC03974623-4965 $$$$ ZINC03974968 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4084 1.7359 1.5590 C 0 0 0 0 0 0 1.2412 2.2139 0.6799 C 0 0 0 0 0 0 0.1672 1.1411 0.4773 C 0 0 0 0 0 0 0.4817 -0.0466 0.5019 O 0 0 0 0 0 0 -1.0833 1.5980 0.2914 N 0 0 0 0 0 0 -2.2884 0.8748 0.0743 C 0 0 0 0 0 0 -2.3338 -0.4736 -0.3541 C 0 0 0 0 0 0 -3.5704 -1.1140 -0.5670 C 0 0 0 0 0 0 -4.7853 -0.4210 -0.3535 C 0 0 0 0 0 0 -4.7361 0.9300 0.0512 C 0 0 0 0 0 0 -3.5005 1.5713 0.2633 C 0 0 0 0 0 0 -6.1163 -1.0802 -0.5896 C 0 0 0 0 0 0 -7.1087 -0.4151 -0.8855 O 0 0 0 0 0 0 -6.1448 -2.4037 -0.3899 N 0 0 0 0 0 0 -7.2420 -3.1930 -0.5452 N 0 0 0 0 0 0 -7.1251 -4.4693 -0.3836 C 0 0 0 0 0 0 -8.1801 -5.4756 -0.4953 C 0 0 0 0 0 0 -7.5876 -6.7107 -0.2408 C 0 0 0 0 0 0 -8.3152 -7.9108 -0.2639 C 0 0 0 0 0 0 -9.6933 -7.8340 -0.5578 C 0 0 0 0 0 0 -10.3143 -6.5854 -0.8194 C 0 0 0 0 0 0 -9.5584 -5.3836 -0.7906 C 0 0 0 0 0 0 -10.4096 -3.7121 -1.1442 Br 0 0 0 0 0 0 -11.7992 -6.5443 -1.1315 C 0 0 0 0 0 0 -6.2239 -6.5379 0.0232 N 0 0 0 0 0 0 -5.8910 -5.2449 -0.0472 C 0 0 0 0 0 0 -4.7653 -4.7778 0.1295 O 0 0 0 0 0 0 2.0568 1.4070 2.5376 H 0 0 0 0 0 0 2.9327 0.8979 1.0973 H 0 0 0 0 0 0 3.1336 2.5343 1.7147 H 0 0 0 0 0 0 1.6162 2.5113 -0.2997 H 0 0 0 0 0 0 0.7933 3.0997 1.1312 H 0 0 0 0 0 0 -1.1871 2.5968 0.3577 H 0 0 0 0 0 0 -1.4316 -1.0377 -0.5380 H 0 0 0 0 0 0 -3.5667 -2.1410 -0.9038 H 0 0 0 0 0 0 -5.6565 1.4782 0.1994 H 0 0 0 0 0 0 -3.4984 2.6051 0.5762 H 0 0 0 0 0 0 -5.2965 -2.8935 -0.1180 H 0 0 0 0 0 0 -7.8429 -8.8625 -0.0646 H 0 0 0 0 0 0 -10.2763 -8.7439 -0.5818 H 0 0 0 0 0 0 -11.9680 -6.1143 -2.1195 H 0 0 0 0 0 0 -12.2424 -7.5402 -1.1178 H 0 0 0 0 0 0 -12.3248 -5.9318 -0.3980 H 0 0 0 0 0 0 -5.5836 -7.2887 0.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 M END > ZINC03974968 > 37.2169 > 7.56892e-05 > 1 > ZINC03974968-4966 $$$$ ZINC03974971 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.6069 1.7164 1.2230 C 0 0 0 0 0 0 2.3106 1.2949 0.5370 C 0 0 0 0 0 0 2.1961 0.0092 -0.0573 C 0 0 0 0 0 0 0.9848 -0.3571 -0.6928 C 0 0 0 0 0 0 -0.1037 0.5317 -0.7264 C 0 0 0 0 0 0 0.0112 1.8028 -0.1393 C 0 0 0 0 0 0 1.2110 2.1897 0.4849 C 0 0 0 0 0 0 1.3014 3.7773 1.1635 Cl 0 0 0 0 0 0 3.3302 -0.8526 -0.0460 N 0 0 0 0 0 0 3.3778 -2.1938 -0.1076 C 0 0 0 0 0 0 2.3917 -2.9253 -0.1835 O 0 0 0 0 0 0 4.7772 -2.8021 -0.0564 C 0 0 0 0 0 0 4.7606 -4.3425 0.0231 C 0 0 0 0 0 0 6.1534 -4.9459 0.1803 C 0 0 0 0 0 0 7.1484 -4.2240 0.2026 O 0 0 0 0 0 0 6.2022 -6.2803 0.2886 N 0 0 0 0 0 0 7.3497 -6.9897 0.4366 N 0 0 0 0 0 0 7.3188 -8.2770 0.5351 C 0 0 0 0 0 0 6.1935 -9.2260 0.5187 C 0 0 0 0 0 0 4.7961 -9.0629 0.3933 C 0 0 0 0 0 0 3.9819 -10.2188 0.4183 C 0 0 0 0 0 0 4.5541 -11.5055 0.5654 C 0 0 0 0 0 0 5.9519 -11.6606 0.6902 C 0 0 0 0 0 0 6.7414 -10.4987 0.6627 C 0 0 0 0 0 0 8.1322 -10.4017 0.7674 N 0 0 0 0 0 0 8.5297 -9.1259 0.6995 C 0 0 0 0 0 0 9.6939 -8.7387 0.7634 O 0 0 0 0 0 0 4.2988 2.1352 0.4923 H 0 0 0 0 0 0 3.4373 2.4658 1.9951 H 0 0 0 0 0 0 4.0912 0.8782 1.7230 H 0 0 0 0 0 0 0.8724 -1.3177 -1.1740 H 0 0 0 0 0 0 -1.0235 0.2398 -1.2116 H 0 0 0 0 0 0 -0.8219 2.4898 -0.1726 H 0 0 0 0 0 0 4.2183 -0.3975 0.0915 H 0 0 0 0 0 0 5.3307 -2.4833 -0.9407 H 0 0 0 0 0 0 5.3001 -2.3941 0.8101 H 0 0 0 0 0 0 4.1511 -4.6623 0.8695 H 0 0 0 0 0 0 4.3004 -4.7535 -0.8763 H 0 0 0 0 0 0 5.3496 -6.8128 0.2620 H 0 0 0 0 0 0 4.3325 -8.0968 0.2801 H 0 0 0 0 0 0 2.9092 -10.1210 0.3242 H 0 0 0 0 0 0 3.9156 -12.3777 0.5823 H 0 0 0 0 0 0 6.3939 -12.6404 0.8027 H 0 0 0 0 0 0 8.7528 -11.1883 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 M END > ZINC03974971 > 25.8165 > 9.96086e-05 > 1 > ZINC03974971-4967 $$$$ ZINC03974974 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -11.4251 -3.0098 1.2580 C 0 0 0 0 0 0 -11.2689 -4.3832 0.6118 C 0 0 0 0 0 0 -10.0688 -4.7256 -0.0677 C 0 0 0 0 0 0 -9.9485 -6.0045 -0.6636 C 0 0 0 0 0 0 -10.9964 -6.9373 -0.5752 C 0 0 0 0 0 0 -12.1828 -6.5970 0.0956 C 0 0 0 0 0 0 -12.3260 -5.3266 0.6825 C 0 0 0 0 0 0 -13.8208 -4.9561 1.4688 Cl 0 0 0 0 0 0 -9.0423 -3.7440 -0.1782 N 0 0 0 0 0 0 -7.7197 -3.9125 -0.3444 C 0 0 0 0 0 0 -7.1610 -5.0046 -0.4281 O 0 0 0 0 0 0 -6.8998 -2.6263 -0.4100 C 0 0 0 0 0 0 -5.3802 -2.8703 -0.3009 C 0 0 0 0 0 0 -4.5750 -1.5751 -0.2319 C 0 0 0 0 0 0 -5.1423 -0.4822 -0.2390 O 0 0 0 0 0 0 -3.2451 -1.7089 -0.1648 N 0 0 0 0 0 0 -2.3732 -0.6677 -0.0977 N 0 0 0 0 0 0 -1.1073 -0.9146 -0.0372 C 0 0 0 0 0 0 -0.0417 0.0719 0.0383 C 0 0 0 0 0 0 -0.0820 1.4773 0.0650 C 0 0 0 0 0 0 1.1483 2.1707 0.1430 C 0 0 0 0 0 0 2.3760 1.4625 0.1921 C 0 0 0 0 0 0 2.3984 0.0488 0.1643 C 0 0 0 0 0 0 1.1640 -0.6184 0.0866 C 0 0 0 0 0 0 0.9118 -1.9965 0.0452 N 0 0 0 0 0 0 -0.4049 -2.2346 -0.0279 C 0 0 0 0 0 0 -0.9418 -3.3419 -0.0783 O 0 0 0 0 0 0 -11.7787 -2.2873 0.5225 H 0 0 0 0 0 0 -12.1333 -3.0232 2.0855 H 0 0 0 0 0 0 -10.4849 -2.6516 1.6765 H 0 0 0 0 0 0 -9.0586 -6.2889 -1.2062 H 0 0 0 0 0 0 -10.8909 -7.9109 -1.0311 H 0 0 0 0 0 0 -12.9918 -7.3104 0.1562 H 0 0 0 0 0 0 -9.3394 -2.7904 -0.0505 H 0 0 0 0 0 0 -7.2246 -1.9684 0.3977 H 0 0 0 0 0 0 -7.1258 -2.1152 -1.3466 H 0 0 0 0 0 0 -5.0350 -3.4530 -1.1560 H 0 0 0 0 0 0 -5.1597 -3.4574 0.5918 H 0 0 0 0 0 0 -2.8115 -2.6299 -0.1617 H 0 0 0 0 0 0 -1.0251 2.0044 0.0269 H 0 0 0 0 0 0 1.1518 3.2515 0.1653 H 0 0 0 0 0 0 3.3060 2.0102 0.2516 H 0 0 0 0 0 0 3.3327 -0.4928 0.2016 H 0 0 0 0 0 0 1.6278 -2.7061 0.0677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 M END > ZINC03974974 > 16.9454 > 0.00017931 > 1 > ZINC03974974-4968 $$$$ ZINC03975052 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.0853 3.5192 0.3579 C 0 0 0 0 0 0 3.7076 2.9020 0.2289 C 0 0 0 0 0 0 2.5578 3.7085 0.3588 C 0 0 0 0 0 0 1.2755 3.1380 0.2421 C 0 0 0 0 0 0 1.1376 1.7553 -0.0044 C 0 0 0 0 0 0 2.2872 0.9465 -0.1320 C 0 0 0 0 0 0 3.5699 1.5193 -0.0150 C 0 0 0 0 0 0 2.1462 -0.3955 -0.3693 O 0 0 0 0 0 0 -0.0573 1.1528 -0.1256 N 0 0 0 0 0 0 -1.2455 1.7541 -0.0829 N 0 0 0 0 0 0 -2.3438 1.0770 -0.2011 C 0 0 0 0 0 0 -2.6473 -0.3434 -0.3403 C 0 0 0 0 0 0 -1.7767 -1.3706 -0.2680 C 0 0 0 0 0 0 -4.0023 -0.4687 -0.4858 N 0 0 0 0 0 0 -4.6082 0.7690 -0.3860 N 0 0 0 0 0 0 -3.6813 1.7365 -0.2224 C 0 0 0 0 0 0 -3.8850 2.9487 -0.1077 O 0 0 0 0 0 0 -6.0222 0.8777 -0.3995 C 0 0 0 0 0 0 -6.7766 -0.2260 -0.4520 N 0 0 0 0 0 0 -8.1522 0.0474 -0.4531 C 0 0 0 0 0 0 -8.4082 1.3988 -0.3962 C 0 0 0 0 0 0 -6.9575 2.3648 -0.3422 S 0 0 0 0 0 0 -9.1211 -1.0573 -0.5060 C 0 0 0 0 0 0 -10.4732 -0.8416 -0.1606 C 0 0 0 0 0 0 -11.4092 -1.8936 -0.2150 C 0 0 0 0 0 0 -11.0084 -3.1898 -0.6213 C 0 0 0 0 0 0 -9.6605 -3.4027 -0.9677 C 0 0 0 0 0 0 -8.7257 -2.3510 -0.9120 C 0 0 0 0 0 0 -11.8531 -4.2747 -0.7041 O 0 0 0 0 0 0 -13.2180 -4.0890 -0.3595 C 0 0 0 0 0 0 5.8103 2.9903 -0.2615 H 0 0 0 0 0 0 5.0754 4.5635 0.0436 H 0 0 0 0 0 0 5.4214 3.4765 1.3942 H 0 0 0 0 0 0 2.6499 4.7682 0.5488 H 0 0 0 0 0 0 0.4014 3.7647 0.3423 H 0 0 0 0 0 0 4.4524 0.9047 -0.1103 H 0 0 0 0 0 0 2.9766 -0.8378 -0.4488 H 0 0 0 0 0 0 0.0350 0.1628 -0.3231 H 0 0 0 0 0 0 -0.7171 -1.2553 -0.1080 H 0 0 0 0 0 0 -2.1290 -2.3875 -0.3610 H 0 0 0 0 0 0 -4.5517 -1.2854 -0.2496 H 0 0 0 0 0 0 -9.3669 1.8920 -0.3903 H 0 0 0 0 0 0 -10.8040 0.1347 0.1587 H 0 0 0 0 0 0 -12.4298 -1.6794 0.0618 H 0 0 0 0 0 0 -9.3414 -4.3859 -1.2810 H 0 0 0 0 0 0 -7.6997 -2.5436 -1.1885 H 0 0 0 0 0 0 -13.7498 -5.0333 -0.4757 H 0 0 0 0 0 0 -13.3276 -3.7749 0.6794 H 0 0 0 0 0 0 -13.6980 -3.3582 -1.0117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03975052 > 71.4542 > 7.89611e-05 > 1 > ZINC03975052-4969 $$$$ ZINC03975053 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.3382 -16.8010 -0.2718 C 0 0 0 0 0 0 -3.9822 -15.3307 -0.1922 C 0 0 0 0 0 0 -4.9648 -14.3491 -0.4346 C 0 0 0 0 0 0 -4.6323 -12.9821 -0.3629 C 0 0 0 0 0 0 -3.3146 -12.5838 -0.0464 C 0 0 0 0 0 0 -2.3379 -13.5709 0.2175 C 0 0 0 0 0 0 -2.6687 -14.9367 0.1358 C 0 0 0 0 0 0 -1.0721 -13.2082 0.5812 O 0 0 0 0 0 0 -2.9547 -11.2848 -0.0098 N 0 0 0 0 0 0 -3.7952 -10.2499 0.0679 N 0 0 0 0 0 0 -3.3268 -9.0412 0.1282 C 0 0 0 0 0 0 -4.0755 -7.8108 0.1851 C 0 0 0 0 0 0 -5.4191 -7.7511 0.1423 C 0 0 0 0 0 0 -3.1924 -6.7689 0.2611 N 0 0 0 0 0 0 -1.8939 -7.2474 0.2123 N 0 0 0 0 0 0 -1.8924 -8.5969 0.1509 C 0 0 0 0 0 0 -0.9083 -9.3474 0.1223 O 0 0 0 0 0 0 -0.7976 -6.3482 0.1853 C 0 0 0 0 0 0 -1.0158 -5.0291 0.1549 N 0 0 0 0 0 0 0.1674 -4.2765 0.1244 C 0 0 0 0 0 0 1.2867 -5.0780 0.1296 C 0 0 0 0 0 0 0.9062 -6.7791 0.1743 S 0 0 0 0 0 0 0.1040 -2.8079 0.0873 C 0 0 0 0 0 0 -1.0816 -2.1235 0.4347 C 0 0 0 0 0 0 -1.1332 -0.7165 0.4042 C 0 0 0 0 0 0 -0.0066 0.0393 0.0282 C 0 0 0 0 0 0 1.1846 -0.6432 -0.3195 C 0 0 0 0 0 0 1.2356 -2.0511 -0.2878 C 0 0 0 0 0 0 -0.1467 1.4096 0.0259 O 0 0 0 0 0 0 0.9731 2.1972 -0.3508 C 0 0 0 0 0 0 -4.6756 -17.1596 0.7009 H 0 0 0 0 0 0 -5.1349 -16.9707 -0.9967 H 0 0 0 0 0 0 -3.4755 -17.3944 -0.5764 H 0 0 0 0 0 0 -5.9760 -14.6377 -0.6820 H 0 0 0 0 0 0 -5.3926 -12.2429 -0.5655 H 0 0 0 0 0 0 -1.9105 -15.6789 0.3382 H 0 0 0 0 0 0 -1.0531 -12.3375 0.9482 H 0 0 0 0 0 0 -1.9589 -11.0913 -0.1092 H 0 0 0 0 0 0 -5.9418 -6.8067 0.1798 H 0 0 0 0 0 0 -6.0225 -8.6468 0.0727 H 0 0 0 0 0 0 -3.3654 -5.8098 -0.0142 H 0 0 0 0 0 0 2.3205 -4.7717 0.1175 H 0 0 0 0 0 0 -1.9608 -2.6757 0.7320 H 0 0 0 0 0 0 -2.0478 -0.2088 0.6735 H 0 0 0 0 0 0 2.0744 -0.1097 -0.6158 H 0 0 0 0 0 0 2.1542 -2.5456 -0.5638 H 0 0 0 0 0 0 1.2847 1.9834 -1.3740 H 0 0 0 0 0 0 0.7032 3.2521 -0.3025 H 0 0 0 0 0 0 1.8153 2.0414 0.3247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03975053 > 69.9118 > 9.60266e-05 > 1 > ZINC03975053-4970 $$$$ ZINC03975094 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.4177 -11.8664 -1.3781 C 0 0 0 0 0 0 -5.9500 -11.4823 -1.2932 C 0 0 0 0 0 0 -4.9834 -12.4876 -1.5027 C 0 0 0 0 0 0 -3.6138 -12.1850 -1.4280 C 0 0 0 0 0 0 -3.2001 -10.8740 -1.1394 C 0 0 0 0 0 0 -4.1518 -9.8511 -0.9266 C 0 0 0 0 0 0 -5.5373 -10.1523 -1.0090 C 0 0 0 0 0 0 -6.5626 -9.0432 -0.7856 C 0 0 0 0 0 0 -3.7608 -8.5915 -0.6378 N 0 0 0 0 0 0 -2.5000 -8.1587 -0.6540 N 0 0 0 0 0 0 -2.2035 -6.9366 -0.3431 C 0 0 0 0 0 0 -2.9812 -5.8037 0.1448 C 0 0 0 0 0 0 -4.2648 -5.8218 0.5571 C 0 0 0 0 0 0 -2.1476 -4.7205 0.2212 N 0 0 0 0 0 0 -0.8582 -5.0949 -0.1164 N 0 0 0 0 0 0 -0.8187 -6.3993 -0.4619 C 0 0 0 0 0 0 0.1724 -7.0442 -0.8147 O 0 0 0 0 0 0 0.2106 -4.1669 -0.0167 C 0 0 0 0 0 0 -0.0243 -2.9202 0.4106 N 0 0 0 0 0 0 1.1345 -2.1275 0.4694 C 0 0 0 0 0 0 2.2506 -2.8253 0.0652 C 0 0 0 0 0 0 1.9000 -4.4703 -0.3951 S 0 0 0 0 0 0 1.0667 -0.7277 0.9329 C 0 0 0 0 0 0 2.2139 -0.1558 1.5299 C 0 0 0 0 0 0 2.2116 1.1806 1.9745 C 0 0 0 0 0 0 1.0568 1.9686 1.8230 C 0 0 0 0 0 0 -0.0927 1.4172 1.2289 C 0 0 0 0 0 0 -0.0943 0.0803 0.7860 C 0 0 0 0 0 0 -1.2338 -0.4037 0.2126 O 0 0 0 0 0 0 -7.8991 -11.3542 -2.2116 H 0 0 0 0 0 0 -7.5414 -12.9386 -1.5332 H 0 0 0 0 0 0 -7.9372 -11.6061 -0.4556 H 0 0 0 0 0 0 -5.2859 -13.5015 -1.7222 H 0 0 0 0 0 0 -2.8770 -12.9580 -1.5891 H 0 0 0 0 0 0 -2.1421 -10.6632 -1.0817 H 0 0 0 0 0 0 -6.3268 -8.1779 -1.4056 H 0 0 0 0 0 0 -7.5808 -9.3337 -1.0352 H 0 0 0 0 0 0 -6.5531 -8.7346 0.2598 H 0 0 0 0 0 0 -4.5084 -7.9307 -0.4912 H 0 0 0 0 0 0 -4.7248 -4.9215 0.9387 H 0 0 0 0 0 0 -4.8857 -6.7019 0.5560 H 0 0 0 0 0 0 -2.2568 -3.9697 0.8913 H 0 0 0 0 0 0 3.2664 -2.4673 0.0009 H 0 0 0 0 0 0 3.1080 -0.7465 1.6607 H 0 0 0 0 0 0 3.0958 1.6010 2.4321 H 0 0 0 0 0 0 1.0500 2.9947 2.1611 H 0 0 0 0 0 0 -0.9801 2.0220 1.1104 H 0 0 0 0 0 0 -1.1250 -1.3332 0.0384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC03975094 > 83.7175 > 7.23797e-05 > 1 > ZINC03975094-4971 $$$$ ZINC03975095 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.2134 -4.8025 -0.0282 C 0 0 0 0 0 0 5.7108 -4.5869 -0.0908 C 0 0 0 0 0 0 4.8759 -5.7180 -0.2053 C 0 0 0 0 0 0 3.4800 -5.5702 -0.2663 C 0 0 0 0 0 0 2.9075 -4.2881 -0.2133 C 0 0 0 0 0 0 3.7263 -3.1428 -0.0989 C 0 0 0 0 0 0 5.1368 -3.2881 -0.0369 C 0 0 0 0 0 0 6.0100 -2.0409 0.0872 C 0 0 0 0 0 0 3.1883 -1.9070 -0.0472 N 0 0 0 0 0 0 1.8870 -1.6154 -0.0937 N 0 0 0 0 0 0 1.5008 -0.3787 -0.0335 C 0 0 0 0 0 0 0.1486 0.1192 -0.0758 C 0 0 0 0 0 0 -0.9309 -0.6690 -0.2318 C 0 0 0 0 0 0 0.1773 1.4825 0.0369 N 0 0 0 0 0 0 1.4933 1.9153 0.1044 N 0 0 0 0 0 0 2.3394 0.8617 0.0821 C 0 0 0 0 0 0 3.5753 0.8936 0.1394 O 0 0 0 0 0 0 1.7961 3.3009 0.1440 C 0 0 0 0 0 0 0.8086 4.2035 0.1094 N 0 0 0 0 0 0 1.2701 5.5305 0.1393 C 0 0 0 0 0 0 2.6443 5.5910 0.2018 C 0 0 0 0 0 0 3.3984 4.0189 0.2249 S 0 0 0 0 0 0 0.3206 6.6597 0.0936 C 0 0 0 0 0 0 0.7559 7.8884 -0.4545 C 0 0 0 0 0 0 -0.1016 9.0045 -0.5071 C 0 0 0 0 0 0 -1.4117 8.9071 -0.0053 C 0 0 0 0 0 0 -1.8607 7.6935 0.5459 C 0 0 0 0 0 0 -1.0066 6.5749 0.5971 C 0 0 0 0 0 0 -1.4908 5.4235 1.1460 O 0 0 0 0 0 0 7.6169 -4.4131 0.9068 H 0 0 0 0 0 0 7.4680 -5.8613 -0.0820 H 0 0 0 0 0 0 7.7067 -4.3016 -0.8615 H 0 0 0 0 0 0 5.3016 -6.7103 -0.2470 H 0 0 0 0 0 0 2.8458 -6.4398 -0.3537 H 0 0 0 0 0 0 1.8331 -4.1932 -0.2612 H 0 0 0 0 0 0 5.7548 -1.4954 0.9964 H 0 0 0 0 0 0 7.0765 -2.2500 0.1256 H 0 0 0 0 0 0 5.8410 -1.3803 -0.7639 H 0 0 0 0 0 0 3.8522 -1.1378 0.0371 H 0 0 0 0 0 0 -1.9288 -0.2570 -0.2673 H 0 0 0 0 0 0 -0.8373 -1.7434 -0.3221 H 0 0 0 0 0 0 -0.5097 2.1020 -0.3738 H 0 0 0 0 0 0 3.2649 6.4726 0.2450 H 0 0 0 0 0 0 1.7559 7.9810 -0.8504 H 0 0 0 0 0 0 0.2456 9.9352 -0.9328 H 0 0 0 0 0 0 -2.0733 9.7604 -0.0421 H 0 0 0 0 0 0 -2.8666 7.6177 0.9330 H 0 0 0 0 0 0 -0.8492 4.7290 1.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC03975095 > 79.9709 > 0.000121322 > 1 > ZINC03975095-4972 $$$$ ZINC03975148 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.6853 7.0495 2.4686 C 0 0 0 0 0 0 -10.4240 7.8051 2.0374 C 0 0 0 0 0 0 -9.2680 6.8648 1.7571 C 0 0 0 0 0 0 -9.0809 6.3375 0.4630 C 0 0 0 0 0 0 -8.0095 5.4616 0.2037 C 0 0 0 0 0 0 -7.1119 5.1119 1.2340 C 0 0 0 0 0 0 -7.3121 5.6251 2.5337 C 0 0 0 0 0 0 -8.3832 6.5014 2.7928 C 0 0 0 0 0 0 -6.0434 4.2512 0.9664 N 0 0 0 0 0 0 -4.8734 4.7440 0.7053 C 0 0 0 0 0 0 -4.6772 6.1312 0.6679 N 0 0 0 0 0 0 -3.5378 6.8293 0.7716 C 0 0 0 0 0 0 -3.5621 8.0548 0.7923 O 0 0 0 0 0 0 -2.2019 6.1073 0.8755 C 0 0 0 0 0 0 -2.1531 4.9518 -0.1255 C 0 0 2 0 0 0 -2.4206 5.3319 -1.1132 H 0 0 0 0 0 0 -3.4065 3.7165 0.3227 S 0 0 0 0 0 0 -0.7290 4.3964 -0.2659 C 0 0 0 0 0 0 0.1874 5.1766 -0.5105 O 0 0 0 0 0 0 -0.5725 3.0662 -0.1321 N 0 0 0 0 0 0 0.6050 2.2728 -0.2060 C 0 0 0 0 0 0 0.4337 0.8791 -0.3380 C 0 0 0 0 0 0 1.5473 0.0194 -0.4027 C 0 0 0 0 0 0 2.8613 0.5416 -0.3288 C 0 0 0 0 0 0 3.0288 1.9320 -0.1864 C 0 0 0 0 0 0 1.9177 2.7940 -0.1218 C 0 0 0 0 0 0 4.0058 -0.2229 -0.3831 O 0 0 0 0 0 0 3.8676 -1.6276 -0.5375 C 0 0 0 0 0 0 -12.0116 6.3554 1.6935 H 0 0 0 0 0 0 -11.5069 6.4740 3.3775 H 0 0 0 0 0 0 -12.5057 7.7396 2.6659 H 0 0 0 0 0 0 -10.1316 8.5146 2.8126 H 0 0 0 0 0 0 -10.6314 8.3973 1.1451 H 0 0 0 0 0 0 -9.7616 6.5988 -0.3342 H 0 0 0 0 0 0 -7.8788 5.0592 -0.7906 H 0 0 0 0 0 0 -6.6434 5.3499 3.3366 H 0 0 0 0 0 0 -8.5255 6.8896 3.7910 H 0 0 0 0 0 0 -5.5132 6.6972 0.6771 H 0 0 0 0 0 0 -2.0578 5.7531 1.8966 H 0 0 0 0 0 0 -1.4072 6.8295 0.6786 H 0 0 0 0 0 0 -1.4324 2.5592 0.0131 H 0 0 0 0 0 0 -0.5565 0.4516 -0.3968 H 0 0 0 0 0 0 1.3662 -1.0389 -0.5087 H 0 0 0 0 0 0 4.0255 2.3435 -0.1238 H 0 0 0 0 0 0 2.1043 3.8501 -0.0004 H 0 0 0 0 0 0 3.3586 -1.8782 -1.4692 H 0 0 0 0 0 0 4.8566 -2.0846 -0.5695 H 0 0 0 0 0 0 3.3276 -2.0695 0.3009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03975148 > 15_S_17_18_14_16 > -29.4274 > 9.24682e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03975148-4973 $$$$ ZINC03975149 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.9624 -6.0044 -7.1386 C 0 0 0 0 0 0 4.3305 -5.1129 -6.0644 C 0 0 0 0 0 0 5.3754 -4.4837 -5.1638 C 0 0 0 0 0 0 5.9425 -3.2373 -5.4993 C 0 0 0 0 0 0 6.9190 -2.6568 -4.6673 C 0 0 0 0 0 0 7.3302 -3.3133 -3.4874 C 0 0 0 0 0 0 6.7751 -4.5697 -3.1636 C 0 0 0 0 0 0 5.7985 -5.1502 -3.9956 C 0 0 0 0 0 0 8.3001 -2.7416 -2.6659 N 0 0 0 0 0 0 7.8828 -1.9509 -1.7344 C 0 0 0 0 0 0 8.8766 -1.4071 -0.9252 N 0 0 0 0 0 0 8.8252 -0.3238 -0.1370 C 0 0 0 0 0 0 9.8238 0.0458 0.4706 O 0 0 0 0 0 0 7.5313 0.4670 0.0011 C 0 0 0 0 0 0 6.3500 -0.4879 0.1829 C 0 0 2 0 0 0 6.5795 -1.1788 0.9962 H 0 0 0 0 0 0 6.1497 -1.4872 -1.3191 S 0 0 0 0 0 0 5.0856 0.2652 0.6192 C 0 0 0 0 0 0 5.1503 1.0157 1.5891 O 0 0 0 0 0 0 3.9620 0.0367 -0.0861 N 0 0 0 0 0 0 2.6561 0.5763 0.0712 C 0 0 0 0 0 0 2.3580 1.7164 0.8542 C 0 0 0 0 0 0 1.0357 2.1917 0.9406 C 0 0 0 0 0 0 -0.0119 1.5524 0.2509 C 0 0 0 0 0 0 0.2885 0.4171 -0.5400 C 0 0 0 0 0 0 1.6103 -0.0606 -0.6288 C 0 0 0 0 0 0 -1.2726 2.0880 0.3949 O 0 0 0 0 0 0 -2.3507 1.4574 -0.2805 C 0 0 0 0 0 0 4.1986 -6.4486 -7.7769 H 0 0 0 0 0 0 5.6388 -5.4330 -7.7750 H 0 0 0 0 0 0 5.5350 -6.8159 -6.6884 H 0 0 0 0 0 0 3.6361 -5.6960 -5.4581 H 0 0 0 0 0 0 3.7390 -4.3262 -6.5345 H 0 0 0 0 0 0 5.6369 -2.7253 -6.4001 H 0 0 0 0 0 0 7.3528 -1.7052 -4.9387 H 0 0 0 0 0 0 7.0975 -5.0932 -2.2752 H 0 0 0 0 0 0 5.3818 -6.1128 -3.7373 H 0 0 0 0 0 0 9.7936 -1.8176 -1.0054 H 0 0 0 0 0 0 7.3964 1.1008 -0.8758 H 0 0 0 0 0 0 7.6292 1.1351 0.8590 H 0 0 0 0 0 0 4.0665 -0.6458 -0.8219 H 0 0 0 0 0 0 3.1229 2.2523 1.3950 H 0 0 0 0 0 0 0.8216 3.0616 1.5440 H 0 0 0 0 0 0 -0.4783 -0.1059 -1.0900 H 0 0 0 0 0 0 1.8091 -0.9286 -1.2402 H 0 0 0 0 0 0 -2.4808 0.4265 0.0515 H 0 0 0 0 0 0 -3.2744 1.9928 -0.0615 H 0 0 0 0 0 0 -2.2083 1.4748 -1.3618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03975149 > 15_S_17_18_14_16 > -31.3615 > 7.83062e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03975149-4974 $$$$ ZINC03975150 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4074 -11.8467 -1.0171 C 0 0 0 0 0 0 -0.6519 -11.0035 -0.2996 C 0 0 0 0 0 0 -0.3357 -9.5220 -0.3633 C 0 0 0 0 0 0 -0.8132 -8.7411 -1.4356 C 0 0 0 0 0 0 -0.5161 -7.3662 -1.4971 C 0 0 0 0 0 0 0.2535 -6.7590 -0.4813 C 0 0 0 0 0 0 0.7463 -7.5459 0.5804 C 0 0 0 0 0 0 0.4498 -8.9210 0.6415 C 0 0 0 0 0 0 0.5423 -5.3921 -0.5289 N 0 0 0 0 0 0 -0.3218 -4.5382 -0.0769 C 0 0 0 0 0 0 -1.5313 -4.9757 0.4791 N 0 0 0 0 0 0 -2.6714 -4.2970 0.6676 C 0 0 0 0 0 0 -3.6646 -4.8655 1.1073 O 0 0 0 0 0 0 -2.7476 -2.8150 0.3289 C 0 0 0 0 0 0 -1.4916 -2.0982 0.8305 C 0 0 1 0 0 0 -1.3442 -2.3453 1.8834 H 0 0 0 0 0 0 -0.0458 -2.7279 -0.0709 S 0 0 0 0 0 0 -1.6511 -0.5711 0.7804 C 0 0 0 0 0 0 -2.7070 -0.0693 1.1573 O 0 0 0 0 0 0 -0.6039 0.1375 0.3191 N 0 0 0 0 0 0 -0.4552 1.5419 0.1568 C 0 0 0 0 0 0 0.5906 1.9867 -0.6785 C 0 0 0 0 0 0 0.8163 3.3624 -0.8787 C 0 0 0 0 0 0 -0.0007 4.3240 -0.2362 C 0 0 0 0 0 0 -1.0362 3.8766 0.6060 C 0 0 0 0 0 0 -1.2647 2.5022 0.8078 C 0 0 0 0 0 0 0.1478 5.6864 -0.3736 O 0 0 0 0 0 0 1.1752 6.1666 -1.2279 C 0 0 0 0 0 0 0.4783 -11.5746 -2.0706 H 0 0 0 0 0 0 1.3915 -11.7050 -0.5694 H 0 0 0 0 0 0 0.1650 -12.9080 -0.9619 H 0 0 0 0 0 0 -0.7286 -11.3112 0.7441 H 0 0 0 0 0 0 -1.6326 -11.1820 -0.7425 H 0 0 0 0 0 0 -1.4048 -9.1947 -2.2175 H 0 0 0 0 0 0 -0.8835 -6.7790 -2.3264 H 0 0 0 0 0 0 1.3537 -7.0969 1.3531 H 0 0 0 0 0 0 0.8321 -9.5136 1.4600 H 0 0 0 0 0 0 -1.6019 -5.9657 0.6636 H 0 0 0 0 0 0 -3.6462 -2.4072 0.7957 H 0 0 0 0 0 0 -2.8704 -2.6922 -0.7475 H 0 0 0 0 0 0 0.1669 -0.4247 -0.0087 H 0 0 0 0 0 0 1.2299 1.2765 -1.1818 H 0 0 0 0 0 0 1.6246 3.6545 -1.5308 H 0 0 0 0 0 0 -1.6638 4.5993 1.1066 H 0 0 0 0 0 0 -2.0642 2.2143 1.4735 H 0 0 0 0 0 0 1.1565 7.2564 -1.2352 H 0 0 0 0 0 0 2.1610 5.8565 -0.8790 H 0 0 0 0 0 0 1.0308 5.8278 -2.2547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03975150 > 15_R_17_18_14_16 > -29.4496 > 5.94588e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03975150-4975 $$$$ ZINC03975151 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3496 7.5993 4.5023 C 0 0 0 0 0 0 -1.0270 6.2715 4.1473 C 0 0 0 0 0 0 -0.1830 5.4403 3.2008 C 0 0 0 0 0 0 0.7616 4.5261 3.7105 C 0 0 0 0 0 0 1.5514 3.7602 2.8316 C 0 0 0 0 0 0 1.3968 3.8948 1.4353 C 0 0 0 0 0 0 0.4640 4.8244 0.9273 C 0 0 0 0 0 0 -0.3257 5.5904 1.8062 C 0 0 0 0 0 0 2.1821 3.1398 0.5660 N 0 0 0 0 0 0 1.6996 2.0059 0.1805 C 0 0 0 0 0 0 2.5148 1.2722 -0.6767 N 0 0 0 0 0 0 2.1838 0.2732 -1.5070 C 0 0 0 0 0 0 3.0318 -0.2309 -2.2350 O 0 0 0 0 0 0 0.7504 -0.2374 -1.5642 C 0 0 0 0 0 0 0.1949 -0.4036 -0.1474 C 0 0 1 0 0 0 0.8951 -1.0049 0.4351 H 0 0 0 0 0 0 0.1000 1.2244 0.6504 S 0 0 0 0 0 0 -1.1289 -1.1828 -0.1432 C 0 0 0 0 0 0 -1.2367 -2.1797 -0.8527 O 0 0 0 0 0 0 -2.1079 -0.7170 0.6545 N 0 0 0 0 0 0 -3.4230 -1.2118 0.8686 C 0 0 0 0 0 0 -4.3480 -0.3383 1.4773 C 0 0 0 0 0 0 -5.6671 -0.7558 1.7398 C 0 0 0 0 0 0 -6.0849 -2.0661 1.4026 C 0 0 0 0 0 0 -5.1558 -2.9391 0.8055 C 0 0 0 0 0 0 -3.8366 -2.5246 0.5415 C 0 0 0 0 0 0 -7.3522 -2.5586 1.6228 O 0 0 0 0 0 0 -8.3145 -1.6959 2.2107 C 0 0 0 0 0 0 0.6129 7.4319 4.9867 H 0 0 0 0 0 0 -0.1732 8.2010 3.6103 H 0 0 0 0 0 0 -0.9686 8.1842 5.1827 H 0 0 0 0 0 0 -1.9998 6.4602 3.6914 H 0 0 0 0 0 0 -1.2212 5.6984 5.0548 H 0 0 0 0 0 0 0.8899 4.4144 4.7773 H 0 0 0 0 0 0 2.2777 3.0687 3.2334 H 0 0 0 0 0 0 0.3521 4.9537 -0.1395 H 0 0 0 0 0 0 -1.0354 6.2992 1.4050 H 0 0 0 0 0 0 3.4685 1.5859 -0.7655 H 0 0 0 0 0 0 0.7510 -1.1886 -2.0998 H 0 0 0 0 0 0 0.1405 0.4510 -2.1500 H 0 0 0 0 0 0 -1.8828 0.1455 1.1274 H 0 0 0 0 0 0 -4.0576 0.6670 1.7455 H 0 0 0 0 0 0 -6.3402 -0.0507 2.2020 H 0 0 0 0 0 0 -5.4595 -3.9431 0.5479 H 0 0 0 0 0 0 -3.1619 -3.2381 0.0934 H 0 0 0 0 0 0 -8.0087 -1.3789 3.2086 H 0 0 0 0 0 0 -8.4940 -0.8170 1.5901 H 0 0 0 0 0 0 -9.2608 -2.2276 2.3099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03975151 > 15_R_17_18_14_16 > -31.3892 > 0.000107467 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03975151-4976 $$$$ ZINC03975193 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6317 2.4345 2.5100 C 0 0 0 0 0 0 0.1165 2.4997 2.4444 C 0 0 0 0 0 0 -0.5300 3.7434 2.6025 C 0 0 0 0 0 0 -1.9331 3.8305 2.5426 C 0 0 0 0 0 0 -2.7073 2.6711 2.3342 C 0 0 0 0 0 0 -2.0612 1.4291 2.1578 C 0 0 0 0 0 0 -0.6547 1.3349 2.2172 C 0 0 0 0 0 0 0.0089 -0.0175 2.0285 C 0 0 0 0 0 0 -4.0971 2.7583 2.2744 N 0 0 0 0 0 0 -4.7401 2.5576 3.3758 C 0 0 0 0 0 0 -6.1255 2.6606 3.2845 N 0 0 0 0 0 0 -7.0641 2.1791 4.1120 C 0 0 0 0 0 0 -8.2527 2.3185 3.8463 O 0 0 0 0 0 0 -6.6645 1.4420 5.3832 C 0 0 0 0 0 0 -5.5408 2.1970 6.0958 C 0 0 2 0 0 0 -5.8420 3.2388 6.2200 H 0 0 0 0 0 0 -4.0589 2.1958 5.0480 S 0 0 0 0 0 0 -5.3149 1.6548 7.5140 C 0 0 0 0 0 0 -6.2788 1.5478 8.2675 O 0 0 0 0 0 0 -4.0510 1.3447 7.8582 N 0 0 0 0 0 0 -3.5358 0.8306 9.0793 C 0 0 0 0 0 0 -2.1370 0.8933 9.2614 C 0 0 0 0 0 0 -1.5452 0.3926 10.4373 C 0 0 0 0 0 0 -2.3464 -0.1827 11.4402 C 0 0 0 0 0 0 -3.7399 -0.2598 11.2645 C 0 0 0 0 0 0 -4.3347 0.2401 10.0896 C 0 0 0 0 0 0 -1.6203 -0.7965 12.8787 Cl 0 0 0 0 0 0 2.0380 2.0648 1.5684 H 0 0 0 0 0 0 2.0653 3.4171 2.6975 H 0 0 0 0 0 0 1.9517 1.7694 3.3121 H 0 0 0 0 0 0 0.0469 4.6420 2.7656 H 0 0 0 0 0 0 -2.4134 4.7912 2.6584 H 0 0 0 0 0 0 -2.6532 0.5437 1.9765 H 0 0 0 0 0 0 0.5895 -0.2852 2.9113 H 0 0 0 0 0 0 0.6757 0.0025 1.1663 H 0 0 0 0 0 0 -0.7279 -0.8036 1.8616 H 0 0 0 0 0 0 -6.4892 3.0671 2.4369 H 0 0 0 0 0 0 -7.5462 1.3597 6.0217 H 0 0 0 0 0 0 -6.3617 0.4245 5.1342 H 0 0 0 0 0 0 -3.3674 1.5400 7.1416 H 0 0 0 0 0 0 -1.5025 1.3308 8.5044 H 0 0 0 0 0 0 -0.4751 0.4483 10.5725 H 0 0 0 0 0 0 -4.3549 -0.7061 12.0320 H 0 0 0 0 0 0 -5.4057 0.1507 9.9886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03975193 > 15_S_17_18_14_16 > -34.5752 > 7.62168e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03975193-4977 $$$$ ZINC03975194 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.4527 2.9246 7.5054 C 0 0 0 0 0 0 0.1582 3.3994 6.0940 C 0 0 0 0 0 0 -1.1543 3.2936 5.5882 C 0 0 0 0 0 0 -1.4533 3.7296 4.2843 C 0 0 0 0 0 0 -0.4389 4.2677 3.4663 C 0 0 0 0 0 0 0.8705 4.3908 3.9772 C 0 0 0 0 0 0 1.1770 3.9551 5.2837 C 0 0 0 0 0 0 2.5971 4.0970 5.8012 C 0 0 0 0 0 0 -0.7346 4.7004 2.1748 N 0 0 0 0 0 0 -0.5970 3.8354 1.2263 C 0 0 0 0 0 0 -0.8853 4.3025 -0.0529 N 0 0 0 0 0 0 -1.1769 3.6055 -1.1603 C 0 0 0 0 0 0 -1.4553 4.1890 -2.2020 O 0 0 0 0 0 0 -1.1778 2.0829 -1.1337 C 0 0 0 0 0 0 0.0585 1.5701 -0.3910 C 0 0 1 0 0 0 0.9450 2.0417 -0.8186 H 0 0 0 0 0 0 -0.0330 2.0866 1.3466 S 0 0 0 0 0 0 0.2529 0.0590 -0.5866 C 0 0 0 0 0 0 0.1061 -0.4220 -1.7073 O 0 0 0 0 0 0 0.5800 -0.6606 0.5029 N 0 0 0 0 0 0 0.8168 -2.0557 0.6358 C 0 0 0 0 0 0 0.7777 -2.5926 1.9410 C 0 0 0 0 0 0 1.0174 -3.9634 2.1579 C 0 0 0 0 0 0 1.3066 -4.8094 1.0717 C 0 0 0 0 0 0 1.3593 -4.2824 -0.2314 C 0 0 0 0 0 0 1.1199 -2.9118 -0.4516 C 0 0 0 0 0 0 1.6012 -6.4871 1.3391 Cl 0 0 0 0 0 0 0.8139 3.7511 8.1177 H 0 0 0 0 0 0 -0.4393 2.5197 7.9841 H 0 0 0 0 0 0 1.2111 2.1417 7.4953 H 0 0 0 0 0 0 -1.9438 2.8816 6.1996 H 0 0 0 0 0 0 -2.4648 3.6490 3.9135 H 0 0 0 0 0 0 1.6434 4.8227 3.3581 H 0 0 0 0 0 0 2.6181 4.7333 6.6862 H 0 0 0 0 0 0 3.0077 3.1220 6.0639 H 0 0 0 0 0 0 3.2514 4.5451 5.0531 H 0 0 0 0 0 0 -0.9834 5.3006 -0.1534 H 0 0 0 0 0 0 -1.1921 1.7260 -2.1653 H 0 0 0 0 0 0 -2.0963 1.7266 -0.6665 H 0 0 0 0 0 0 0.6022 -0.1278 1.3600 H 0 0 0 0 0 0 0.5573 -1.9612 2.7895 H 0 0 0 0 0 0 0.9804 -4.3692 3.1582 H 0 0 0 0 0 0 1.5866 -4.9305 -1.0650 H 0 0 0 0 0 0 1.1821 -2.5432 -1.4644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03975194 > 15_R_17_18_14_16 > -34.5923 > 7.86242e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03975194-4978 $$$$ ZINC03975228 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.2049 0.1080 -1.3774 C 0 0 0 0 0 0 0.0723 0.9758 -0.2612 O 0 0 0 0 0 0 1.0989 1.8548 0.0042 C 0 0 0 0 0 0 2.2821 1.9583 -0.7686 C 0 0 0 0 0 0 3.2820 2.8868 -0.4203 C 0 0 0 0 0 0 3.1219 3.7177 0.7085 C 0 0 0 0 0 0 1.9395 3.6286 1.4698 C 0 0 0 0 0 0 0.9410 2.7003 1.1198 C 0 0 0 0 0 0 4.1126 4.6378 1.0628 N 0 0 0 0 0 0 5.1313 4.2494 1.7641 C 0 0 0 0 0 0 5.2371 2.9190 2.1910 N 0 0 0 0 0 0 6.3243 2.2398 2.5822 C 0 0 0 0 0 0 6.2460 1.0454 2.8459 O 0 0 0 0 0 0 7.6697 2.9428 2.6936 C 0 0 0 0 0 0 7.4925 4.3068 3.3634 C 0 0 2 0 0 0 6.9404 4.1708 4.2952 H 0 0 0 0 0 0 6.4777 5.3706 2.2974 S 0 0 0 0 0 0 8.8452 4.9107 3.7662 C 0 0 0 0 0 0 9.6276 4.2261 4.4200 O 0 0 0 0 0 0 9.0876 6.1811 3.3927 N 0 0 0 0 0 0 10.2318 6.9944 3.6167 C 0 0 0 0 0 0 10.0832 8.3832 3.4096 C 0 0 0 0 0 0 11.1735 9.2552 3.5957 C 0 0 0 0 0 0 12.4260 8.7456 3.9837 C 0 0 0 0 0 0 12.5880 7.3625 4.1819 C 0 0 0 0 0 0 11.4994 6.4879 3.9966 C 0 0 0 0 0 0 13.7601 9.8142 4.2099 Cl 0 0 0 0 0 0 0.2872 0.6680 -2.3099 H 0 0 0 0 0 0 1.0694 -0.5487 -1.2715 H 0 0 0 0 0 0 -0.6809 -0.5229 -1.4495 H 0 0 0 0 0 0 2.4463 1.3387 -1.6365 H 0 0 0 0 0 0 4.1750 2.9571 -1.0244 H 0 0 0 0 0 0 1.7925 4.2713 2.3258 H 0 0 0 0 0 0 0.0394 2.6358 1.7110 H 0 0 0 0 0 0 4.4096 2.3507 2.0860 H 0 0 0 0 0 0 8.3401 2.3057 3.2737 H 0 0 0 0 0 0 8.1119 3.0427 1.7020 H 0 0 0 0 0 0 8.3212 6.6256 2.9097 H 0 0 0 0 0 0 9.1308 8.7968 3.1116 H 0 0 0 0 0 0 11.0519 10.3172 3.4409 H 0 0 0 0 0 0 13.5508 6.9702 4.4746 H 0 0 0 0 0 0 11.6684 5.4323 4.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03975228 > 15_S_17_18_14_16 > -29.8504 > 0.000101344 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03975228-4979 $$$$ ZINC03975229 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.1569 8.8529 -6.3101 C 0 0 0 0 0 0 2.7472 8.7061 -6.3970 O 0 0 0 0 0 0 1.9721 9.2840 -5.4160 C 0 0 0 0 0 0 0.5753 9.1655 -5.5553 C 0 0 0 0 0 0 -0.2956 9.7224 -4.6000 C 0 0 0 0 0 0 0.2234 10.3991 -3.4764 C 0 0 0 0 0 0 1.6198 10.5371 -3.3381 C 0 0 0 0 0 0 2.4897 9.9808 -4.2959 C 0 0 0 0 0 0 -0.6320 10.9550 -2.5272 N 0 0 0 0 0 0 -1.0356 10.1782 -1.5779 C 0 0 0 0 0 0 -1.8809 10.7692 -0.6427 N 0 0 0 0 0 0 -2.7252 10.1858 0.2200 C 0 0 0 0 0 0 -3.4398 10.8703 0.9435 O 0 0 0 0 0 0 -2.8163 8.6680 0.3004 C 0 0 0 0 0 0 -1.4136 8.0580 0.3008 C 0 0 2 0 0 0 -0.8199 8.5444 1.0769 H 0 0 0 0 0 0 -0.6033 8.4123 -1.2842 S 0 0 0 0 0 0 -1.4546 6.5704 0.6766 C 0 0 0 0 0 0 -2.0139 6.2402 1.7189 O 0 0 0 0 0 0 -0.8494 5.7078 -0.1610 N 0 0 0 0 0 0 -0.7229 4.2939 -0.0835 C 0 0 0 0 0 0 -1.5001 3.4747 0.7725 C 0 0 0 0 0 0 -1.3200 2.0776 0.7756 C 0 0 0 0 0 0 -0.3711 1.4845 -0.0767 C 0 0 0 0 0 0 0.3973 2.2899 -0.9367 C 0 0 0 0 0 0 0.2196 3.6870 -0.9421 C 0 0 0 0 0 0 -0.1531 -0.2259 -0.0717 Cl 0 0 0 0 0 0 4.5511 8.3867 -5.4062 H 0 0 0 0 0 0 4.6229 8.3614 -7.1640 H 0 0 0 0 0 0 4.4507 9.9032 -6.3339 H 0 0 0 0 0 0 0.1692 8.6451 -6.4101 H 0 0 0 0 0 0 -1.3633 9.6264 -4.7335 H 0 0 0 0 0 0 2.0303 11.0709 -2.4933 H 0 0 0 0 0 0 3.5510 10.1057 -4.1488 H 0 0 0 0 0 0 -1.9479 11.7746 -0.6711 H 0 0 0 0 0 0 -3.4104 8.2942 -0.5340 H 0 0 0 0 0 0 -3.3563 8.4055 1.2123 H 0 0 0 0 0 0 -0.3912 6.1457 -0.9465 H 0 0 0 0 0 0 -2.2468 3.8882 1.4331 H 0 0 0 0 0 0 -1.9138 1.4592 1.4325 H 0 0 0 0 0 0 1.1233 1.8325 -1.5928 H 0 0 0 0 0 0 0.8207 4.2857 -1.6110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03975229 > 15_S_17_18_14_16 > -32.0407 > 7.92569e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03975229-4980 $$$$ ZINC03975233 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8324 -0.6410 -0.0676 C 0 0 0 0 0 0 3.5081 -0.8362 0.4061 O 0 0 0 0 0 0 2.5567 0.1060 0.0835 C 0 0 0 0 0 0 1.2514 -0.1165 0.5641 C 0 0 0 0 0 0 0.2143 0.7934 0.2854 C 0 0 0 0 0 0 0.4741 1.9531 -0.4745 C 0 0 0 0 0 0 1.7736 2.1758 -0.9723 C 0 0 0 0 0 0 2.8099 1.2637 -0.6934 C 0 0 0 0 0 0 -0.5459 2.8663 -0.7567 N 0 0 0 0 0 0 -0.8841 3.7507 0.1285 C 0 0 0 0 0 0 -0.2155 3.8207 1.3579 N 0 0 0 0 0 0 -0.6111 4.3876 2.5059 C 0 0 0 0 0 0 0.0822 4.2949 3.5124 O 0 0 0 0 0 0 -1.9297 5.1446 2.5738 C 0 0 0 0 0 0 -2.0822 6.0401 1.3421 C 0 0 1 0 0 0 -1.1816 6.6478 1.2371 H 0 0 0 0 0 0 -2.1967 4.9990 -0.1418 S 0 0 0 0 0 0 -3.2394 7.0370 1.5057 C 0 0 0 0 0 0 -3.3685 7.6309 2.5731 O 0 0 0 0 0 0 -4.0579 7.2040 0.4502 N 0 0 0 0 0 0 -5.1972 8.0419 0.3072 C 0 0 0 0 0 0 -6.0861 7.7449 -0.7488 C 0 0 0 0 0 0 -7.2293 8.5384 -0.9659 C 0 0 0 0 0 0 -7.4904 9.6421 -0.1335 C 0 0 0 0 0 0 -6.6049 9.9538 0.9141 C 0 0 0 0 0 0 -5.4608 9.1620 1.1337 C 0 0 0 0 0 0 -8.8896 10.6133 -0.4014 Cl 0 0 0 0 0 0 5.2632 0.2824 0.3220 H 0 0 0 0 0 0 5.4603 -1.4653 0.2704 H 0 0 0 0 0 0 4.8676 -0.6257 -1.1577 H 0 0 0 0 0 0 1.0452 -0.9996 1.1508 H 0 0 0 0 0 0 -0.7802 0.5960 0.6589 H 0 0 0 0 0 0 1.9816 3.0499 -1.5723 H 0 0 0 0 0 0 3.7905 1.4740 -1.0910 H 0 0 0 0 0 0 0.6337 3.2807 1.4345 H 0 0 0 0 0 0 -2.7543 4.4356 2.6528 H 0 0 0 0 0 0 -1.9345 5.7347 3.4923 H 0 0 0 0 0 0 -3.8577 6.5978 -0.3313 H 0 0 0 0 0 0 -5.9057 6.9021 -1.4000 H 0 0 0 0 0 0 -7.9088 8.3026 -1.7717 H 0 0 0 0 0 0 -6.8020 10.8043 1.5500 H 0 0 0 0 0 0 -4.7987 9.4413 1.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03975233 > 15_R_17_18_14_16 > -29.8131 > 0.000127682 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03975233-4981 $$$$ ZINC03975236 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3664 10.0666 0.2900 C 0 0 0 0 0 0 -3.2845 9.2147 -0.8431 O 0 0 0 0 0 0 -3.1081 7.8653 -0.6300 C 0 0 0 0 0 0 -3.0815 7.0385 -1.7701 C 0 0 0 0 0 0 -2.9032 5.6473 -1.6495 C 0 0 0 0 0 0 -2.7346 5.0619 -0.3776 C 0 0 0 0 0 0 -2.7769 5.8801 0.7702 C 0 0 0 0 0 0 -2.9571 7.2715 0.6476 C 0 0 0 0 0 0 -2.5594 3.6853 -0.2517 N 0 0 0 0 0 0 -1.3472 3.2436 -0.3063 C 0 0 0 0 0 0 -1.2098 1.8632 -0.1926 N 0 0 0 0 0 0 -0.1248 1.1472 0.1347 C 0 0 0 0 0 0 -0.1977 -0.0724 0.2351 O 0 0 0 0 0 0 1.2055 1.8405 0.3960 C 0 0 0 0 0 0 1.4675 2.8985 -0.6797 C 0 0 1 0 0 0 1.3541 2.4349 -1.6612 H 0 0 0 0 0 0 0.2073 4.1989 -0.5540 S 0 0 0 0 0 0 2.9096 3.4264 -0.6294 C 0 0 0 0 0 0 3.8240 2.6533 -0.3552 O 0 0 0 0 0 0 3.0873 4.7333 -0.8985 N 0 0 0 0 0 0 4.2829 5.5012 -0.9279 C 0 0 0 0 0 0 4.1475 6.9050 -0.8598 C 0 0 0 0 0 0 5.2841 7.7358 -0.8995 C 0 0 0 0 0 0 6.5672 7.1706 -1.0157 C 0 0 0 0 0 0 6.7123 5.7738 -1.0963 C 0 0 0 0 0 0 5.5774 4.9403 -1.0569 C 0 0 0 0 0 0 7.9576 8.1892 -1.0650 Cl 0 0 0 0 0 0 -3.5259 11.0924 -0.0421 H 0 0 0 0 0 0 -4.2043 9.7948 0.9336 H 0 0 0 0 0 0 -2.4430 10.0479 0.8702 H 0 0 0 0 0 0 -3.2052 7.4789 -2.7485 H 0 0 0 0 0 0 -2.8951 5.0329 -2.5380 H 0 0 0 0 0 0 -2.6699 5.4419 1.7519 H 0 0 0 0 0 0 -2.9787 7.8604 1.5512 H 0 0 0 0 0 0 -2.0551 1.3201 -0.2735 H 0 0 0 0 0 0 1.1981 2.2828 1.3926 H 0 0 0 0 0 0 1.9877 1.0791 0.3970 H 0 0 0 0 0 0 2.2313 5.2493 -1.0379 H 0 0 0 0 0 0 3.1720 7.3604 -0.7701 H 0 0 0 0 0 0 5.1744 8.8087 -0.8412 H 0 0 0 0 0 0 7.6967 5.3398 -1.1912 H 0 0 0 0 0 0 5.7289 3.8742 -1.1345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03975236 > 15_R_17_18_14_16 > -32.0822 > 5.94455e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03975236-4982 $$$$ ZINC03975878 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 11.8426 -4.0356 0.0302 C 0 0 0 0 0 0 12.0872 -2.6329 -0.5010 C 0 0 0 0 0 0 13.4053 -2.1293 -0.5199 C 0 0 0 0 0 0 13.6671 -0.8350 -1.0043 C 0 0 0 0 0 0 12.6101 -0.0380 -1.4777 C 0 0 0 0 0 0 11.2926 -0.5323 -1.4633 C 0 0 0 0 0 0 11.0154 -1.8294 -0.9663 C 0 0 0 0 0 0 9.7061 -2.3872 -0.9503 N 0 0 0 0 0 0 8.5114 -1.7741 -0.9891 C 0 0 0 0 0 0 8.3477 -0.5561 -1.0402 O 0 0 0 0 0 0 7.3017 -2.7049 -0.9461 C 0 0 0 0 0 0 5.9592 -1.9482 -0.8806 C 0 0 0 0 0 0 4.7558 -2.8799 -0.7647 C 0 0 0 0 0 0 4.9110 -4.1001 -0.7228 O 0 0 0 0 0 0 3.5569 -2.2823 -0.7217 N 0 0 0 0 0 0 2.3785 -2.9426 -0.5830 N 0 0 0 0 0 0 1.2591 -2.3035 -0.6513 C 0 0 0 0 0 0 1.0694 -0.8893 -1.0464 C 0 0 0 0 0 0 1.7437 -0.3629 -2.1730 C 0 0 0 0 0 0 1.5540 0.9747 -2.5630 C 0 0 0 0 0 0 0.6784 1.8018 -1.8382 C 0 0 0 0 0 0 -0.0163 1.2867 -0.7283 C 0 0 0 0 0 0 0.1696 -0.0546 -0.3336 C 0 0 0 0 0 0 -0.5256 -0.5240 0.7453 O 0 0 0 0 0 0 2.4810 1.6629 -4.0731 Br 0 0 0 0 0 0 11.4471 -4.6785 -0.7564 H 0 0 0 0 0 0 12.7640 -4.4876 0.3983 H 0 0 0 0 0 0 11.1320 -4.0127 0.8571 H 0 0 0 0 0 0 14.2265 -2.7334 -0.1622 H 0 0 0 0 0 0 14.6785 -0.4547 -1.0159 H 0 0 0 0 0 0 12.8071 0.9543 -1.8563 H 0 0 0 0 0 0 10.5089 0.1024 -1.8487 H 0 0 0 0 0 0 9.6698 -3.3869 -0.8399 H 0 0 0 0 0 0 7.3988 -3.3577 -0.0773 H 0 0 0 0 0 0 7.3219 -3.3451 -1.8291 H 0 0 0 0 0 0 5.8390 -1.3304 -1.7715 H 0 0 0 0 0 0 5.9550 -1.2748 -0.0223 H 0 0 0 0 0 0 3.4969 -1.2767 -0.7600 H 0 0 0 0 0 0 0.3553 -2.8541 -0.3874 H 0 0 0 0 0 0 2.4004 -0.9896 -2.7593 H 0 0 0 0 0 0 0.5356 2.8289 -2.1416 H 0 0 0 0 0 0 -0.6928 1.9325 -0.1879 H 0 0 0 0 0 0 -1.0869 0.1120 1.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 M END > ZINC03975878 > -10.0494 > 0.000168211 > 1 > ZINC03975878-4983 $$$$ ZINC03976186 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.2300 10.8948 -3.9188 C 0 0 0 0 0 0 -0.6623 10.8461 -2.6187 O 0 0 0 0 0 0 -0.0533 9.6759 -2.2147 C 0 0 0 0 0 0 -0.0591 8.4835 -2.9762 C 0 0 0 0 0 0 0.5588 7.3153 -2.4873 C 0 0 0 0 0 0 1.2307 7.3473 -1.2459 C 0 0 0 0 0 0 1.2460 8.5284 -0.4664 C 0 0 0 0 0 0 0.5935 9.6817 -0.9586 C 0 0 0 0 0 0 0.6011 10.8331 -0.2153 O 0 0 0 0 0 0 -0.4544 10.8911 0.7277 C 0 0 0 0 0 0 1.8544 8.6234 0.7684 O 0 0 0 0 0 0 2.5414 7.4902 1.2763 C 0 0 0 0 0 0 0.5125 6.0596 -3.3026 C 0 0 0 0 0 0 0.6036 6.0956 -4.5285 O 0 0 0 0 0 0 0.2949 4.9379 -2.6027 N 0 0 0 0 0 0 0.1869 3.7073 -3.1532 N 0 0 0 0 0 0 -0.0497 2.6719 -2.4241 C 0 0 0 0 0 0 -0.4209 2.5247 -1.0128 C 0 0 0 0 0 0 -0.2447 1.3624 -0.3729 C 0 0 0 0 0 0 -0.5288 1.5626 0.9524 N 0 0 0 0 0 0 -0.4502 0.8549 1.6648 H 0 0 0 0 0 0 -0.8655 2.8331 1.1584 C 0 0 0 0 0 0 -1.1236 3.3209 2.2520 O 0 0 0 0 0 0 -0.8370 3.4568 -0.0424 N 0 0 0 0 0 0 -1.5123 4.6891 -0.2894 C 0 0 0 0 0 0 -2.4745 4.7894 -1.3220 C 0 0 0 0 0 0 -3.1177 6.0155 -1.5794 C 0 0 0 0 0 0 -2.8198 7.1471 -0.7973 C 0 0 0 0 0 0 -1.8852 7.0488 0.2499 C 0 0 0 0 0 0 -1.2346 5.8264 0.5033 C 0 0 0 0 0 0 0.3312 -0.1447 -0.9953 Cl 0 0 0 0 0 0 -0.4858 10.6833 -4.6880 H 0 0 0 0 0 0 -2.0614 10.1957 -4.0165 H 0 0 0 0 0 0 -1.6186 11.8962 -4.1034 H 0 0 0 0 0 0 -0.5480 8.4322 -3.9377 H 0 0 0 0 0 0 1.7247 6.4526 -0.9012 H 0 0 0 0 0 0 -1.4263 10.8088 0.2388 H 0 0 0 0 0 0 -0.3674 10.0962 1.4695 H 0 0 0 0 0 0 -0.4222 11.8453 1.2531 H 0 0 0 0 0 0 1.8660 6.6467 1.4240 H 0 0 0 0 0 0 3.3584 7.1911 0.6183 H 0 0 0 0 0 0 2.9739 7.7383 2.2455 H 0 0 0 0 0 0 0.1232 5.0007 -1.6081 H 0 0 0 0 0 0 0.0760 1.7046 -2.9109 H 0 0 0 0 0 0 -2.7232 3.9321 -1.9301 H 0 0 0 0 0 0 -3.8425 6.0881 -2.3775 H 0 0 0 0 0 0 -3.3108 8.0894 -0.9957 H 0 0 0 0 0 0 -1.6595 7.9141 0.8564 H 0 0 0 0 0 0 -0.5220 5.7703 1.3143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03976186 > 46.8631 > 8.45366e-05 > 1 > ZINC03976186-4984 $$$$ ZINC03976363 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9485 -1.8446 1.6131 C 0 0 0 0 0 0 1.1717 -0.4646 1.0276 C 0 0 0 0 0 0 2.3102 0.2264 1.2151 C 0 0 0 0 0 0 2.5322 1.5293 0.6176 C 0 0 0 0 0 0 1.4920 2.1793 0.0545 C 0 0 0 0 0 0 0.0730 1.6249 -0.0307 C 0 0 0 0 0 0 0.0467 0.0803 0.1604 C 0 0 0 0 0 0 -0.5277 1.9739 -1.4049 C 0 0 0 0 0 0 -0.7719 2.2988 1.0665 C 0 0 0 0 0 0 3.8215 2.0649 0.6541 N 0 0 0 0 0 0 4.1373 3.2752 0.1323 N 0 0 0 0 0 0 5.3671 3.6406 0.2269 C 0 0 0 0 0 0 6.3647 2.8077 0.8502 N 0 0 0 0 0 0 7.4728 3.4098 0.8004 C 0 0 0 0 0 0 7.6262 4.7730 0.1542 C 0 0 2 0 0 0 7.9297 5.4870 0.9215 H 0 0 0 0 0 0 5.9612 5.1899 -0.4024 S 0 0 0 0 0 0 8.6370 4.7487 -1.0127 C 0 0 0 0 0 0 8.9416 6.1454 -1.5486 C 0 0 0 0 0 0 9.2478 7.0329 -0.7572 O 0 0 0 0 0 0 8.8649 6.3005 -2.8803 N 0 0 0 0 0 0 9.0762 7.4544 -3.6819 C 0 0 0 0 0 0 9.3266 8.7568 -3.1832 C 0 0 0 0 0 0 9.5157 9.8311 -4.0753 C 0 0 0 0 0 0 9.4544 9.6177 -5.4658 C 0 0 0 0 0 0 9.2015 8.3260 -5.9653 C 0 0 0 0 0 0 9.0126 7.2521 -5.0756 C 0 0 0 0 0 0 8.7671 6.0095 -5.5586 F 0 0 0 0 0 0 8.6047 2.8536 1.3315 O 0 0 0 0 0 0 0.7957 -2.5723 0.8158 H 0 0 0 0 0 0 1.8004 -2.1691 2.2112 H 0 0 0 0 0 0 0.0657 -1.8453 2.2529 H 0 0 0 0 0 0 3.0853 -0.2031 1.8319 H 0 0 0 0 0 0 1.6425 3.1540 -0.3871 H 0 0 0 0 0 0 -0.9151 -0.2333 0.5685 H 0 0 0 0 0 0 0.1383 -0.4222 -0.8035 H 0 0 0 0 0 0 -1.5429 1.5882 -1.5049 H 0 0 0 0 0 0 -0.5703 3.0525 -1.5610 H 0 0 0 0 0 0 0.0664 1.5516 -2.2164 H 0 0 0 0 0 0 -0.3862 2.0642 2.0596 H 0 0 0 0 0 0 -0.7673 3.3846 0.9635 H 0 0 0 0 0 0 -1.8114 1.9712 1.0322 H 0 0 0 0 0 0 4.6148 1.5797 1.0696 H 0 0 0 0 0 0 9.5863 4.3313 -0.6748 H 0 0 0 0 0 0 8.2775 4.0958 -1.8090 H 0 0 0 0 0 0 8.6304 5.4780 -3.4164 H 0 0 0 0 0 0 9.3756 8.9624 -2.1250 H 0 0 0 0 0 0 9.7068 10.8220 -3.6880 H 0 0 0 0 0 0 9.5991 10.4435 -6.1477 H 0 0 0 0 0 0 9.1507 8.1543 -7.0302 H 0 0 0 0 0 0 8.3023 2.0375 1.6992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 29 51 1 0 0 0 M END > ZINC03976363 > 15_R_17_14_18_16 > -28.6297 > 8.219e-05 > 1 > 15_R_17_14_18_16 > 15_R_17_14_18_16 > ZINC03976363-4985 $$$$ ZINC03976374 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.7784 -4.5079 4.1378 C 0 0 0 0 0 0 5.9102 -5.0683 3.0239 C 0 0 0 0 0 0 6.4542 -6.0643 2.1870 C 0 0 0 0 0 0 5.6856 -6.6226 1.1523 C 0 0 0 0 0 0 4.3644 -6.1913 0.9478 C 0 0 0 0 0 0 3.8046 -5.1850 1.7686 C 0 0 0 0 0 0 4.5803 -4.6169 2.8139 C 0 0 0 0 0 0 3.9785 -3.5262 3.6964 C 0 0 0 0 0 0 2.4561 -4.7620 1.6174 N 0 0 0 0 0 0 1.7164 -4.6970 0.4972 C 0 0 0 0 0 0 2.1035 -5.0349 -0.6186 O 0 0 0 0 0 0 0.3049 -4.1419 0.6530 C 0 0 0 0 0 0 0.1383 -2.7927 -0.0749 C 0 0 1 0 0 0 0.4715 -2.8613 -1.1116 H 0 0 0 0 0 0 -1.2933 -2.3091 -0.0519 C 0 0 0 0 0 0 -1.6229 -1.2186 0.4829 N 0 0 0 0 0 0 -0.4810 -0.5340 1.0207 C 0 0 0 0 0 0 -0.5291 0.5890 1.6175 N 0 0 0 0 0 0 0.7163 1.1142 2.0927 N 0 0 0 0 0 0 0.9562 2.3385 1.8248 C 0 0 0 0 0 0 0.2170 3.2903 0.9951 C 0 0 0 0 0 0 -0.0242 4.6113 1.2778 C 0 0 0 0 0 0 -0.7328 5.2898 0.2414 C 0 0 0 0 0 0 -1.0071 4.4825 -0.8312 C 0 0 0 0 0 0 -0.3945 2.8684 -0.5905 S 0 0 0 0 0 0 1.0367 -1.4671 0.7475 S 0 0 0 0 0 0 -2.2275 -3.1170 -0.6378 O 0 0 0 0 0 0 7.0281 -3.4656 3.9382 H 0 0 0 0 0 0 6.2631 -4.5696 5.0966 H 0 0 0 0 0 0 7.7130 -5.0614 4.2313 H 0 0 0 0 0 0 7.4669 -6.4107 2.3350 H 0 0 0 0 0 0 6.1057 -7.3886 0.5172 H 0 0 0 0 0 0 3.7891 -6.6517 0.1580 H 0 0 0 0 0 0 3.3235 -3.9693 4.4466 H 0 0 0 0 0 0 4.7323 -2.9362 4.2143 H 0 0 0 0 0 0 3.3992 -2.8177 3.1035 H 0 0 0 0 0 0 2.0411 -4.3643 2.4434 H 0 0 0 0 0 0 0.0345 -4.0485 1.7054 H 0 0 0 0 0 0 -0.3745 -4.8810 0.2261 H 0 0 0 0 0 0 1.8512 2.7732 2.2774 H 0 0 0 0 0 0 0.2749 5.1079 2.1893 H 0 0 0 0 0 0 -1.0096 6.3317 0.3187 H 0 0 0 0 0 0 -1.5272 4.7295 -1.7458 H 0 0 0 0 0 0 -3.0325 -2.6327 -0.5301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03976374 > 13_S_26_15_12_14 > -7.18803 > 8.0011e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03976374-4986 $$$$ ZINC03976742 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.2533 6.2345 -6.8677 C 0 0 0 0 0 0 -7.5108 5.4606 -6.6706 C 0 0 0 0 0 0 -8.6617 5.3237 -7.3941 C 0 0 0 0 0 0 -9.4897 4.4313 -6.6571 C 0 0 0 0 0 0 -8.7898 4.0834 -5.5342 C 0 0 0 0 0 0 -7.5761 4.7105 -5.5367 O 0 0 0 0 0 0 -9.0617 3.2231 -4.3921 C 0 0 0 0 0 0 -8.2652 3.0220 -3.4246 N 0 0 0 0 0 0 -8.7985 2.1314 -2.4438 N 0 0 0 0 0 0 -8.1212 2.0057 -1.3735 C 0 0 0 0 0 0 -8.4899 1.1511 -0.2799 N 0 0 0 0 0 0 -7.6469 1.2137 0.6527 C 0 0 0 0 0 0 -6.4144 2.0843 0.5670 C 0 0 2 0 0 0 -6.4732 2.8489 1.3430 H 0 0 0 0 0 0 -6.5735 2.8703 -1.0438 S 0 0 0 0 0 0 -5.1137 1.2618 0.6883 C 0 0 0 0 0 0 -3.8723 2.1462 0.7722 C 0 0 0 0 0 0 -3.8494 3.0653 1.5863 O 0 0 0 0 0 0 -2.8657 1.8372 -0.0613 N 0 0 0 0 0 0 -1.5992 2.4564 -0.2376 C 0 0 0 0 0 0 -1.1801 3.6481 0.4041 C 0 0 0 0 0 0 0.1010 4.1763 0.1480 C 0 0 0 0 0 0 0.9704 3.5252 -0.7482 C 0 0 0 0 0 0 0.5562 2.3433 -1.3913 C 0 0 0 0 0 0 -0.7229 1.8147 -1.1364 C 0 0 0 0 0 0 -1.1201 0.6777 -1.7585 F 0 0 0 0 0 0 -7.8093 0.4847 1.7980 O 0 0 0 0 0 0 -6.0926 6.9252 -6.0399 H 0 0 0 0 0 0 -5.3941 5.5657 -6.9209 H 0 0 0 0 0 0 -6.2901 6.8135 -7.7903 H 0 0 0 0 0 0 -8.8810 5.8056 -8.3360 H 0 0 0 0 0 0 -10.4793 4.0837 -6.9143 H 0 0 0 0 0 0 -10.0412 2.7346 -4.4151 H 0 0 0 0 0 0 -5.0348 0.5568 -0.1402 H 0 0 0 0 0 0 -5.1351 0.6654 1.6012 H 0 0 0 0 0 0 -3.0074 1.0364 -0.6595 H 0 0 0 0 0 0 -1.8188 4.1794 1.0928 H 0 0 0 0 0 0 0.4142 5.0854 0.6416 H 0 0 0 0 0 0 1.9521 3.9326 -0.9431 H 0 0 0 0 0 0 1.2159 1.8390 -2.0815 H 0 0 0 0 0 0 -8.6310 0.0387 1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 41 1 0 0 0 M END > ZINC03976742 > 13_R_15_12_16_14 > -14.3791 > 9.77823e-05 > 1 > 13_R_15_12_16_14 > 13_R_15_12_16_14 > ZINC03976742-4987 $$$$ ZINC03976905 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.7901 -7.6031 -1.3356 C 0 0 0 0 0 0 3.2985 -6.3112 -0.7830 C 0 0 0 0 0 0 2.7235 -6.2183 0.4173 N 0 0 0 0 0 0 2.3622 -4.9177 0.7253 N 0 0 0 0 0 0 2.6273 -4.0500 -0.2632 C 0 0 0 0 0 0 3.4227 -4.7892 -1.6500 S 0 0 0 0 0 0 2.4100 -2.7144 -0.2899 N 0 0 0 0 0 0 1.2145 -2.2578 -0.0567 C 0 0 0 0 0 0 -0.0023 -3.0528 0.0439 N 0 0 0 0 0 0 -0.4060 -4.1487 -0.6291 C 0 0 0 0 0 0 -1.6283 -4.5939 -0.3304 N 0 0 0 0 0 0 -2.0751 -3.7483 0.6610 N 0 0 0 0 0 0 -1.0725 -2.8883 0.8458 C 0 0 0 0 0 0 1.0555 -0.8737 0.0774 N 0 0 0 0 0 0 2.1307 0.0561 0.4521 C 0 0 2 0 0 0 2.6381 -0.3764 1.3130 H 0 0 0 0 0 0 1.2758 1.5681 0.9605 S 0 0 0 0 0 0 -0.2803 1.0966 0.3250 C 0 0 0 0 0 0 -1.3637 1.8831 0.2769 C 0 0 0 0 0 0 -0.1725 -0.1984 -0.1223 N 0 0 0 0 0 0 3.1375 0.4063 -0.6507 C 0 0 0 0 0 0 2.7209 0.3674 -2.0031 C 0 0 0 0 0 0 3.6162 0.6579 -3.0465 C 0 0 0 0 0 0 4.9453 1.0017 -2.7523 C 0 0 0 0 0 0 5.3770 1.0717 -1.4137 C 0 0 0 0 0 0 4.4771 0.7851 -0.3503 C 0 0 0 0 0 0 4.9524 0.8948 0.9809 C 0 0 0 0 0 0 6.2863 1.2609 1.2439 C 0 0 0 0 0 0 7.1685 1.5277 0.1829 C 0 0 0 0 0 0 6.7126 1.4355 -1.1439 C 0 0 0 0 0 0 4.5493 -8.0235 -0.6761 H 0 0 0 0 0 0 2.9648 -8.3104 -1.4166 H 0 0 0 0 0 0 4.2254 -7.4544 -2.3235 H 0 0 0 0 0 0 0.1935 -4.6212 -1.3935 H 0 0 0 0 0 0 -1.1340 -2.0995 1.5824 H 0 0 0 0 0 0 -2.3016 1.5393 -0.1346 H 0 0 0 0 0 0 -1.3280 2.8954 0.6545 H 0 0 0 0 0 0 -0.8907 -0.6332 -0.6879 H 0 0 0 0 0 0 1.7022 0.1136 -2.2543 H 0 0 0 0 0 0 3.2834 0.6187 -4.0736 H 0 0 0 0 0 0 5.6288 1.2228 -3.5591 H 0 0 0 0 0 0 4.3146 0.7177 1.8316 H 0 0 0 0 0 0 6.6321 1.3406 2.2645 H 0 0 0 0 0 0 8.1917 1.8091 0.3858 H 0 0 0 0 0 0 7.3938 1.6498 -1.9544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 35 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03976905 > 15_R_17_14_21_16 > 20.8108 > 6.25802e-05 > 1 > 15_R_17_14_21_16 > 15_R_17_14_21_16 > ZINC03976905-4988 $$$$ ZINC03977193 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.5203 1.6738 -3.7025 C 0 0 0 0 0 0 0.4076 2.7366 -2.6082 C 0 0 0 0 0 0 1.5807 2.6812 -1.8103 O 0 0 0 0 0 0 1.6955 3.5715 -0.7617 C 0 0 0 0 0 0 0.7148 4.5306 -0.4058 C 0 0 0 0 0 0 0.9265 5.4082 0.6783 C 0 0 0 0 0 0 2.1141 5.3053 1.4342 C 0 0 0 0 0 0 3.0938 4.3562 1.0893 C 0 0 0 0 0 0 2.8799 3.4992 -0.0042 C 0 0 0 0 0 0 3.8153 2.5743 -0.3510 O 0 0 0 0 0 0 -0.1279 6.3681 1.0441 C 0 0 0 0 0 0 -0.0843 7.7265 1.1291 C 0 0 0 0 0 0 -1.2747 8.4113 1.6332 C 0 0 0 0 0 0 -2.3787 7.8410 1.9933 N 0 0 0 0 0 0 -1.1361 9.7958 1.7136 N 0 0 0 0 0 0 0.0247 10.4714 1.3646 C 0 0 0 0 0 0 1.0935 9.9068 0.9005 N 0 0 0 0 0 0 1.1115 8.5178 0.7151 C 0 0 0 0 0 0 2.1050 8.0109 0.1990 O 0 0 0 0 0 0 -0.2453 12.2190 1.6709 S 0 0 0 0 0 0 -1.8853 11.8036 2.2142 C 0 0 0 0 0 0 -2.1490 10.5456 2.1648 N 0 0 0 0 0 0 -2.9005 12.7707 2.6920 C 0 0 0 0 0 0 -4.1747 12.3194 3.1100 C 0 0 0 0 0 0 -5.1281 13.2533 3.5615 C 0 0 0 0 0 0 -4.8127 14.6261 3.5956 C 0 0 0 0 0 0 -3.5427 15.0716 3.1784 C 0 0 0 0 0 0 -2.5813 14.1467 2.7250 C 0 0 0 0 0 0 1.3925 1.8524 -4.3316 H 0 0 0 0 0 0 0.6157 0.6774 -3.2706 H 0 0 0 0 0 0 -0.3617 1.6785 -4.3430 H 0 0 0 0 0 0 0.3022 3.7226 -3.0638 H 0 0 0 0 0 0 -0.4771 2.5438 -1.9992 H 0 0 0 0 0 0 -0.2095 4.6165 -0.9555 H 0 0 0 0 0 0 2.2796 5.9591 2.2780 H 0 0 0 0 0 0 4.0065 4.2839 1.6620 H 0 0 0 0 0 0 3.4917 2.1030 -1.1069 H 0 0 0 0 0 0 -1.0351 5.8691 1.3559 H 0 0 0 0 0 0 -3.0240 8.5568 2.3024 H 0 0 0 0 0 0 -4.4364 11.2712 3.0918 H 0 0 0 0 0 0 -6.1034 12.9162 3.8825 H 0 0 0 0 0 0 -5.5471 15.3393 3.9428 H 0 0 0 0 0 0 -3.3062 16.1258 3.2067 H 0 0 0 0 0 0 -1.6149 14.5125 2.4104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03977193 > 32.2063 > 4.74099e-05 > 1 > ZINC03977193-4989 $$$$ ZINC03977257 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5687 3.6411 -3.3524 C 0 0 0 0 0 0 1.5854 4.0365 -2.4073 O 0 0 0 0 0 0 0.5898 3.1384 -2.0841 C 0 0 0 0 0 0 0.4883 1.8394 -2.6394 C 0 0 0 0 0 0 -0.5667 0.9844 -2.2692 C 0 0 0 0 0 0 -1.5342 1.4040 -1.3299 C 0 0 0 0 0 0 -1.4414 2.6997 -0.7844 C 0 0 0 0 0 0 -0.3867 3.5611 -1.1527 C 0 0 0 0 0 0 -0.3093 4.9606 -0.5525 C 0 0 0 0 0 0 -0.5790 6.0832 -1.4669 N 0 0 0 0 0 0 -0.0467 7.3086 -1.2342 C 0 0 0 0 0 0 0.6316 7.6755 -0.2746 O 0 0 0 0 0 0 -0.4421 8.1711 -2.3730 C 0 0 0 0 0 0 -0.1593 9.5223 -2.6329 C 0 0 0 0 0 0 -0.6900 10.0691 -3.8267 C 0 0 0 0 0 0 -1.4702 9.2728 -4.7079 C 0 0 0 0 0 0 -1.7357 7.9130 -4.4138 C 0 0 0 0 0 0 -1.1932 7.4027 -3.2226 C 0 0 0 0 0 0 -1.2850 6.0454 -2.6304 C 0 0 0 0 0 0 -1.9267 5.1181 -3.1247 O 0 0 0 0 0 0 -2.6621 0.5390 -0.9323 C 0 0 0 0 0 0 -2.5901 -0.7059 -0.6006 N 0 0 0 0 0 0 -1.3675 -1.3000 -0.4787 N 0 0 0 0 0 0 -1.1410 -2.6114 -0.2305 C 0 0 0 0 0 0 0.4055 -3.2096 -0.1444 S 0 0 0 0 0 0 -2.2917 -3.3121 -0.0807 N 0 0 0 0 0 0 -2.3694 -4.7446 0.1746 C 0 0 0 0 0 0 -3.8078 -5.1646 0.3812 C 0 0 0 0 0 0 -4.4490 -6.0590 -0.3854 C 0 0 0 0 0 0 2.1221 3.4180 -4.3223 H 0 0 0 0 0 0 3.2771 4.4568 -3.4963 H 0 0 0 0 0 0 3.1314 2.7740 -3.0038 H 0 0 0 0 0 0 1.2022 1.4755 -3.3623 H 0 0 0 0 0 0 -0.6359 0.0075 -2.7271 H 0 0 0 0 0 0 -2.1863 3.0379 -0.0784 H 0 0 0 0 0 0 -1.0019 5.0375 0.2862 H 0 0 0 0 0 0 0.6883 5.0660 -0.1204 H 0 0 0 0 0 0 0.4366 10.1112 -1.9494 H 0 0 0 0 0 0 -0.4992 11.1047 -4.0703 H 0 0 0 0 0 0 -1.8659 9.7100 -5.6137 H 0 0 0 0 0 0 -2.3271 7.2905 -5.0708 H 0 0 0 0 0 0 -3.6471 1.0069 -0.9109 H 0 0 0 0 0 0 -0.5637 -0.6973 -0.5969 H 0 0 0 0 0 0 -3.1490 -2.7880 -0.1822 H 0 0 0 0 0 0 -1.9315 -5.2924 -0.6616 H 0 0 0 0 0 0 -1.7954 -4.9962 1.0680 H 0 0 0 0 0 0 -4.3286 -4.7063 1.2104 H 0 0 0 0 0 0 -3.9567 -6.5379 -1.2197 H 0 0 0 0 0 0 -5.4774 -6.3256 -0.1894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03977257 > 19.0791 > 6.30723e-05 > 1 > ZINC03977257-4990 $$$$ ZINC03977315 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0856 7.6890 -0.9298 C 0 0 0 0 0 0 1.1098 6.1626 -1.0266 C 0 0 0 0 0 0 0.1564 5.6422 -0.1120 O 0 0 0 0 0 0 -0.0006 4.2757 -0.0359 C 0 0 0 0 0 0 -0.9635 3.7945 0.8713 C 0 0 0 0 0 0 -1.1955 2.4139 1.0191 C 0 0 0 0 0 0 -0.4633 1.4815 0.2471 C 0 0 0 0 0 0 0.5101 1.9595 -0.6546 C 0 0 0 0 0 0 0.7395 3.3413 -0.8004 C 0 0 0 0 0 0 -0.6202 0.0721 0.3461 N 0 0 0 0 0 0 -1.6327 -0.6488 0.8625 C 0 0 0 0 0 0 -2.6414 -0.1564 1.3614 O 0 0 0 0 0 0 -1.4948 -2.1780 0.8150 C 0 0 1 0 0 0 -1.2548 -2.4846 1.8347 H 0 0 0 0 0 0 -2.8036 -2.8515 0.3948 C 0 0 0 0 0 0 -2.7212 -4.3508 0.6440 C 0 0 0 0 0 0 -3.6787 -4.9317 1.1424 O 0 0 0 0 0 0 -1.6146 -5.0310 0.3143 N 0 0 0 0 0 0 -0.4551 -4.5776 -0.3284 C 0 0 0 0 0 0 0.3482 -5.4147 -0.9064 N 0 0 0 0 0 0 0.0431 -6.7790 -0.9090 C 0 0 0 0 0 0 0.6299 -7.6327 0.0488 C 0 0 0 0 0 0 0.3221 -9.0069 0.0573 C 0 0 0 0 0 0 -0.5672 -9.5363 -0.8976 C 0 0 0 0 0 0 -1.1432 -8.6913 -1.8657 C 0 0 0 0 0 0 -0.8353 -7.3172 -1.8751 C 0 0 0 0 0 0 -0.1493 -2.7738 -0.2499 S 0 0 0 0 0 0 0.0977 8.0790 -1.1758 H 0 0 0 0 0 0 1.3339 8.0193 0.0790 H 0 0 0 0 0 0 1.8041 8.1362 -1.6165 H 0 0 0 0 0 0 2.1087 5.7958 -0.7854 H 0 0 0 0 0 0 0.8677 5.8559 -2.0453 H 0 0 0 0 0 0 -1.5316 4.4960 1.4645 H 0 0 0 0 0 0 -1.9367 2.0992 1.7379 H 0 0 0 0 0 0 1.0900 1.2708 -1.2513 H 0 0 0 0 0 0 1.4906 3.6593 -1.5065 H 0 0 0 0 0 0 0.1082 -0.4799 -0.0809 H 0 0 0 0 0 0 -3.6482 -2.4598 0.9649 H 0 0 0 0 0 0 -3.0236 -2.6675 -0.6572 H 0 0 0 0 0 0 -1.6851 -6.0285 0.4520 H 0 0 0 0 0 0 1.3184 -7.2357 0.7811 H 0 0 0 0 0 0 0.7719 -9.6560 0.7946 H 0 0 0 0 0 0 -0.8018 -10.5911 -0.8921 H 0 0 0 0 0 0 -1.8189 -9.0978 -2.6042 H 0 0 0 0 0 0 -1.2773 -6.6775 -2.6256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03977315 > 13_R_27_11_15_14 > -27.9882 > 0.000139363 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03977315-4991 $$$$ ZINC03977316 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0682 -0.7611 -0.2725 C 0 0 0 0 0 0 2.5490 -0.5838 -0.2484 C 0 0 0 0 0 0 2.2611 0.8068 -0.2715 O 0 0 0 0 0 0 0.9414 1.2012 -0.2456 C 0 0 0 0 0 0 0.6907 2.5862 -0.2561 C 0 0 0 0 0 0 -0.6262 3.0825 -0.2311 C 0 0 0 0 0 0 -1.7241 2.1986 -0.1885 C 0 0 0 0 0 0 -1.4786 0.8049 -0.1884 C 0 0 0 0 0 0 -0.1597 0.3115 -0.2133 C 0 0 0 0 0 0 -3.0220 2.7792 -0.1795 N 0 0 0 0 0 0 -4.2163 2.2258 0.1017 C 0 0 0 0 0 0 -4.3709 1.0543 0.4370 O 0 0 0 0 0 0 -5.4481 3.1380 0.0185 C 0 0 2 0 0 0 -5.8122 3.2365 1.0429 H 0 0 0 0 0 0 -6.5492 2.5079 -0.8361 C 0 0 0 0 0 0 -7.8511 3.2752 -0.6552 C 0 0 0 0 0 0 -8.9015 2.6560 -0.5282 O 0 0 0 0 0 0 -7.8500 4.6154 -0.6439 N 0 0 0 0 0 0 -6.7850 5.5023 -0.8512 C 0 0 0 0 0 0 -7.0095 6.7358 -1.1804 N 0 0 0 0 0 0 -8.3242 7.1790 -1.3516 C 0 0 0 0 0 0 -8.9938 6.9835 -2.5795 C 0 0 0 0 0 0 -10.3210 7.4260 -2.7412 C 0 0 0 0 0 0 -10.9820 8.0748 -1.6807 C 0 0 0 0 0 0 -10.3126 8.2867 -0.4601 C 0 0 0 0 0 0 -8.9856 7.8439 -0.2975 C 0 0 0 0 0 0 -5.1078 4.8166 -0.5850 S 0 0 0 0 0 0 4.5299 -0.2821 0.5911 H 0 0 0 0 0 0 4.3388 -1.8168 -0.2560 H 0 0 0 0 0 0 4.4978 -0.3179 -1.1710 H 0 0 0 0 0 0 2.1405 -1.0428 0.6534 H 0 0 0 0 0 0 2.1083 -1.0785 -1.1153 H 0 0 0 0 0 0 1.5227 3.2744 -0.2837 H 0 0 0 0 0 0 -0.7790 4.1516 -0.2398 H 0 0 0 0 0 0 -2.2842 0.0869 -0.1762 H 0 0 0 0 0 0 -0.0226 -0.7586 -0.2094 H 0 0 0 0 0 0 -3.0592 3.7658 -0.3868 H 0 0 0 0 0 0 -6.2751 2.4990 -1.8914 H 0 0 0 0 0 0 -6.7224 1.4692 -0.5479 H 0 0 0 0 0 0 -8.7688 5.0300 -0.5896 H 0 0 0 0 0 0 -8.4923 6.4921 -3.4010 H 0 0 0 0 0 0 -10.8306 7.2707 -3.6811 H 0 0 0 0 0 0 -11.9996 8.4164 -1.8059 H 0 0 0 0 0 0 -10.8156 8.7928 0.3511 H 0 0 0 0 0 0 -8.4767 8.0163 0.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03977316 > 13_S_27_11_15_14 > -28.3174 > 6.52539e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC03977316-4992 $$$$ ZINC03977444 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.4797 1.8974 2.1586 C 0 0 0 0 0 0 -2.9739 1.9805 2.2994 C 0 0 0 0 0 0 -2.3726 1.8390 3.5640 C 0 0 0 0 0 0 -0.9741 1.9181 3.6952 C 0 0 0 0 0 0 -0.1549 2.1323 2.5604 C 0 0 0 0 0 0 -0.7646 2.2884 1.2902 C 0 0 0 0 0 0 -2.1680 2.2088 1.1674 C 0 0 0 0 0 0 0.0699 2.5335 0.0442 C 0 0 0 0 0 0 1.2613 2.2468 2.6426 N 0 0 0 0 0 0 2.1011 1.7932 3.5897 C 0 0 0 0 0 0 1.7567 1.1431 4.5737 O 0 0 0 0 0 0 3.5808 2.1060 3.3715 C 0 0 0 0 0 0 4.3436 2.3795 4.6879 C 0 0 1 0 0 0 4.0179 1.7112 5.4860 H 0 0 0 0 0 0 5.8445 2.1692 4.5377 C 0 0 0 0 0 0 6.3224 1.1349 4.0809 O 0 0 0 0 0 0 6.5851 3.2046 4.9337 N 0 0 0 0 0 0 5.9514 4.3578 5.3735 C 0 0 0 0 0 0 6.5867 5.4148 5.7693 N 0 0 0 0 0 0 7.9834 5.3960 5.7698 C 0 0 0 0 0 0 8.6907 4.8993 6.8862 C 0 0 0 0 0 0 10.0988 4.8754 6.8800 C 0 0 0 0 0 0 10.8072 5.3564 5.7621 C 0 0 0 0 0 0 10.1062 5.8676 4.6528 C 0 0 0 0 0 0 8.6981 5.8916 4.6584 C 0 0 0 0 0 0 4.1685 4.0811 5.2580 S 0 0 0 0 0 0 -4.9206 2.8908 2.2427 H 0 0 0 0 0 0 -4.7575 1.4777 1.1914 H 0 0 0 0 0 0 -4.9094 1.2636 2.9349 H 0 0 0 0 0 0 -2.9788 1.6722 4.4426 H 0 0 0 0 0 0 -0.5516 1.8191 4.6837 H 0 0 0 0 0 0 -2.6330 2.3232 0.1989 H 0 0 0 0 0 0 0.8010 1.7355 -0.0890 H 0 0 0 0 0 0 0.5953 3.4858 0.1176 H 0 0 0 0 0 0 -0.5523 2.5642 -0.8506 H 0 0 0 0 0 0 1.6949 2.6873 1.8490 H 0 0 0 0 0 0 4.0044 1.2375 2.8647 H 0 0 0 0 0 0 3.6994 2.9484 2.6897 H 0 0 0 0 0 0 7.5911 3.1606 4.8917 H 0 0 0 0 0 0 8.1546 4.5356 7.7514 H 0 0 0 0 0 0 10.6353 4.4926 7.7361 H 0 0 0 0 0 0 11.8877 5.3414 5.7591 H 0 0 0 0 0 0 10.6487 6.2467 3.7989 H 0 0 0 0 0 0 8.1674 6.2923 3.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03977444 > 13_S_26_15_12_14 > -24.246 > 8.69815e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC03977444-4993 $$$$ ZINC03977445 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.5221 -2.0593 2.6850 C 0 0 0 0 0 0 9.1689 -1.4369 2.4098 C 0 0 0 0 0 0 8.3971 -1.8759 1.3178 C 0 0 0 0 0 0 7.1394 -1.2991 1.0631 C 0 0 0 0 0 0 6.6381 -0.2678 1.8939 C 0 0 0 0 0 0 7.4117 0.1621 3.0011 C 0 0 0 0 0 0 8.6717 -0.4222 3.2501 C 0 0 0 0 0 0 6.9119 1.2560 3.9299 C 0 0 0 0 0 0 5.3617 0.3297 1.6957 N 0 0 0 0 0 0 4.6132 0.3947 0.5805 C 0 0 0 0 0 0 4.9512 -0.0514 -0.5132 O 0 0 0 0 0 0 3.2690 1.1075 0.7226 C 0 0 0 0 0 0 2.1554 0.4814 -0.1477 C 0 0 2 0 0 0 2.5340 0.1760 -1.1240 H 0 0 0 0 0 0 1.0168 1.4569 -0.4148 C 0 0 0 0 0 0 1.2058 2.5818 -0.8685 O 0 0 0 0 0 0 -0.1915 0.9870 -0.1041 N 0 0 0 0 0 0 -0.2986 -0.2730 0.4669 C 0 0 0 0 0 0 -1.4273 -0.8082 0.8087 N 0 0 0 0 0 0 -2.6047 -0.0919 0.5808 C 0 0 0 0 0 0 -3.1530 0.7117 1.6031 C 0 0 0 0 0 0 -4.3361 1.4407 1.3744 C 0 0 0 0 0 0 -4.9820 1.3629 0.1254 C 0 0 0 0 0 0 -4.4474 0.5499 -0.8926 C 0 0 0 0 0 0 -3.2645 -0.1794 -0.6644 C 0 0 0 0 0 0 1.3726 -0.9422 0.6344 S 0 0 0 0 0 0 10.4168 -2.8998 3.3712 H 0 0 0 0 0 0 10.9786 -2.4227 1.7638 H 0 0 0 0 0 0 11.2011 -1.3325 3.1315 H 0 0 0 0 0 0 8.7618 -2.6595 0.6697 H 0 0 0 0 0 0 6.5710 -1.6728 0.2248 H 0 0 0 0 0 0 9.2639 -0.0918 4.0912 H 0 0 0 0 0 0 6.0080 0.9342 4.4473 H 0 0 0 0 0 0 7.6572 1.5064 4.6855 H 0 0 0 0 0 0 6.6934 2.1643 3.3676 H 0 0 0 0 0 0 4.9954 0.8157 2.4966 H 0 0 0 0 0 0 3.4405 2.1434 0.4262 H 0 0 0 0 0 0 2.9561 1.1338 1.7667 H 0 0 0 0 0 0 -1.0145 1.5478 -0.2587 H 0 0 0 0 0 0 -2.6673 0.7707 2.5666 H 0 0 0 0 0 0 -4.7510 2.0557 2.1597 H 0 0 0 0 0 0 -5.8917 1.9195 -0.0488 H 0 0 0 0 0 0 -4.9475 0.4809 -1.8478 H 0 0 0 0 0 0 -2.8650 -0.8073 -1.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03977445 > 13_R_26_15_12_14 > -24.2461 > 9.80042e-05 > 1 > 13_R_26_15_12_14 > 13_R_26_15_12_14 > ZINC03977445-4994 $$$$ ZINC03977481 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.6472 6.5864 2.4296 C 0 0 0 0 0 0 4.6414 7.7306 2.3414 C 0 0 0 0 0 0 3.3659 7.5230 1.7504 C 0 0 0 0 0 0 2.4510 8.6013 1.6755 C 0 0 0 0 0 0 2.7887 9.8642 2.1921 C 0 0 0 0 0 0 4.0505 10.0685 2.7750 C 0 0 0 0 0 0 4.9776 9.0129 2.8465 C 0 0 0 0 0 0 6.5248 9.3336 3.5486 Cl 0 0 0 0 0 0 3.0692 6.2446 1.1964 N 0 0 0 0 0 0 1.8758 5.6575 1.0064 C 0 0 0 0 0 0 0.7944 6.1626 1.3030 O 0 0 0 0 0 0 1.9247 4.2599 0.3940 C 0 0 0 0 0 0 0.5574 3.5460 0.4102 C 0 0 0 0 0 0 0.6248 2.1200 -0.1302 C 0 0 0 0 0 0 1.7020 1.6296 -0.4677 O 0 0 0 0 0 0 -0.5435 1.4681 -0.2085 N 0 0 0 0 0 0 -0.6788 0.1923 -0.6538 N 0 0 0 0 0 0 -1.8493 -0.3413 -0.7451 C 0 0 0 0 0 0 -3.1388 0.3400 -0.5235 C 0 0 0 0 0 0 -4.1250 -0.3021 0.2716 C 0 0 0 0 0 0 -5.3786 0.3079 0.5086 C 0 0 0 0 0 0 -5.6167 1.5612 -0.0756 C 0 0 0 0 0 0 -4.6707 2.1841 -0.8616 C 0 0 0 0 0 0 -3.4200 1.5997 -1.1135 C 0 0 0 0 0 0 -5.1565 3.3709 -1.3042 O 0 0 0 0 0 0 -6.4502 3.4808 -0.7671 C 0 0 0 0 0 0 -6.7261 2.3378 0.0020 O 0 0 0 0 0 0 6.2242 6.5225 1.5071 H 0 0 0 0 0 0 6.3450 6.7161 3.2558 H 0 0 0 0 0 0 5.1560 5.6292 2.6021 H 0 0 0 0 0 0 1.4821 8.4832 1.2127 H 0 0 0 0 0 0 2.0810 10.6781 2.1318 H 0 0 0 0 0 0 4.3139 11.0411 3.1641 H 0 0 0 0 0 0 3.8681 5.6730 0.9741 H 0 0 0 0 0 0 2.6558 3.6654 0.9440 H 0 0 0 0 0 0 2.2876 4.3408 -0.6315 H 0 0 0 0 0 0 -0.1623 4.1114 -0.1835 H 0 0 0 0 0 0 0.1700 3.5084 1.4293 H 0 0 0 0 0 0 -1.3946 1.9236 0.0861 H 0 0 0 0 0 0 -1.8960 -1.4005 -1.0009 H 0 0 0 0 0 0 -3.9191 -1.2672 0.7130 H 0 0 0 0 0 0 -6.1312 -0.1710 1.1176 H 0 0 0 0 0 0 -2.7051 2.0985 -1.7521 H 0 0 0 0 0 0 -6.5117 4.3697 -0.1378 H 0 0 0 0 0 0 -7.1773 3.5621 -1.5763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03977481 > 6.22902 > 0.000138793 > 1 > ZINC03977481-4995 $$$$ ZINC03977630 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.6170 2.8948 7.1698 C 0 0 0 0 0 0 -12.9194 3.2824 6.8072 C 0 0 0 0 0 0 -13.1881 3.6870 5.4862 C 0 0 0 0 0 0 -12.1628 3.7087 4.5192 C 0 0 0 0 0 0 -10.8452 3.3212 4.8797 C 0 0 0 0 0 0 -10.5866 2.9131 6.2101 C 0 0 0 0 0 0 -9.7252 3.3070 3.8799 C 0 0 0 0 0 0 -9.8289 2.6957 2.8190 O 0 0 0 0 0 0 -8.6334 3.9849 4.2757 N 0 0 0 0 0 0 -7.4012 4.1786 3.5954 C 0 0 0 0 0 0 -6.2822 4.5484 4.3748 C 0 0 0 0 0 0 -5.0306 4.7724 3.7671 C 0 0 0 0 0 0 -4.8978 4.6406 2.3716 C 0 0 0 0 0 0 -6.0065 4.2841 1.5818 C 0 0 0 0 0 0 -7.2573 4.0575 2.1901 C 0 0 0 0 0 0 -3.3071 4.9110 1.5926 S 0 0 0 0 0 0 -2.4734 5.6566 2.5492 O 0 0 0 0 0 0 -3.5708 5.4791 0.2612 O 0 0 0 0 0 0 -2.7299 3.3519 1.4407 N 0 0 0 0 0 0 -1.6127 3.0951 0.8427 C 0 0 0 0 0 0 -0.6708 4.1415 0.2244 C 0 0 0 0 0 0 -0.5983 4.0639 -1.3120 C 0 0 0 0 0 0 0.3957 3.0162 -1.8380 C 0 0 0 0 0 0 0.0348 1.5692 -1.4735 C 0 0 0 0 0 0 0.0314 1.3107 0.0410 C 0 0 0 0 0 0 -1.1856 1.7836 0.6865 N 0 0 0 0 0 0 -12.5645 4.2587 2.9284 Cl 0 0 0 0 0 0 -11.4112 2.5748 8.1817 H 0 0 0 0 0 0 -13.7141 3.2672 7.5393 H 0 0 0 0 0 0 -14.1882 3.9871 5.2089 H 0 0 0 0 0 0 -9.5960 2.5900 6.4971 H 0 0 0 0 0 0 -8.7013 4.3828 5.1981 H 0 0 0 0 0 0 -6.3682 4.6565 5.4463 H 0 0 0 0 0 0 -4.1709 5.0465 4.3614 H 0 0 0 0 0 0 -5.8897 4.1904 0.5116 H 0 0 0 0 0 0 -8.0931 3.8005 1.5556 H 0 0 0 0 0 0 0.3238 4.0322 0.6573 H 0 0 0 0 0 0 -0.9591 5.1539 0.4967 H 0 0 0 0 0 0 -0.2844 5.0389 -1.6863 H 0 0 0 0 0 0 -1.5927 3.8978 -1.7303 H 0 0 0 0 0 0 1.3971 3.2474 -1.4724 H 0 0 0 0 0 0 0.4496 3.1004 -2.9241 H 0 0 0 0 0 0 0.7745 0.9130 -1.9342 H 0 0 0 0 0 0 -0.9249 1.2917 -1.9122 H 0 0 0 0 0 0 0.0974 0.2366 0.2180 H 0 0 0 0 0 0 0.9098 1.7508 0.5153 H 0 0 0 0 0 0 -1.7662 1.0456 1.0558 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03977630 > 30.4547 > 0.000109746 > 1 > ZINC03977630-4996 $$$$ ZINC03977651 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5417 2.7288 -7.2963 C 0 0 0 0 0 0 -2.3690 2.2518 -6.4649 C 0 0 0 0 0 0 -2.1557 0.8740 -6.2632 C 0 0 0 0 0 0 -1.0660 0.4330 -5.4883 C 0 0 0 0 0 0 -0.1724 1.3600 -4.9098 C 0 0 0 0 0 0 -0.3991 2.7440 -5.1056 C 0 0 0 0 0 0 -1.4893 3.1843 -5.8807 C 0 0 0 0 0 0 0.8927 0.8329 -4.1282 N 0 0 0 0 0 0 2.0220 1.4267 -3.7066 C 0 0 0 0 0 0 2.3409 2.5882 -3.9548 O 0 0 0 0 0 0 2.9510 0.5453 -2.8744 C 0 0 0 0 0 0 4.2890 1.2339 -2.5346 C 0 0 0 0 0 0 5.2234 0.3490 -1.7145 C 0 0 0 0 0 0 4.8986 -0.7990 -1.4153 O 0 0 0 0 0 0 6.3866 0.9039 -1.3492 N 0 0 0 0 0 0 7.3475 0.2540 -0.6480 N 0 0 0 0 0 0 8.3930 0.8736 -0.2131 C 0 0 0 0 0 0 8.6967 2.3109 -0.1759 C 0 0 0 0 0 0 7.7827 3.3053 -0.2294 C 0 0 0 0 0 0 8.0889 4.6332 -0.0703 O 0 0 0 0 0 0 9.3721 4.9909 0.2740 C 0 0 0 0 0 0 9.6510 6.3550 0.4921 C 0 0 0 0 0 0 10.9501 6.7671 0.8471 C 0 0 0 0 0 0 11.9772 5.8158 0.9856 C 0 0 0 0 0 0 11.7077 4.4524 0.7697 C 0 0 0 0 0 0 10.4061 4.0334 0.4138 C 0 0 0 0 0 0 10.1114 2.5988 0.1820 C 0 0 0 0 0 0 10.9973 1.7446 0.2697 O 0 0 0 0 0 0 13.2245 6.2133 1.3264 F 0 0 0 0 0 0 -4.4128 2.8894 -6.6607 H 0 0 0 0 0 0 -3.3055 3.6670 -7.7993 H 0 0 0 0 0 0 -3.8029 1.9956 -8.0598 H 0 0 0 0 0 0 -2.8268 0.1495 -6.7014 H 0 0 0 0 0 0 -0.9224 -0.6284 -5.3486 H 0 0 0 0 0 0 0.2444 3.4905 -4.6656 H 0 0 0 0 0 0 -1.6456 4.2441 -6.0204 H 0 0 0 0 0 0 0.8088 -0.1412 -3.8869 H 0 0 0 0 0 0 2.4335 0.2675 -1.9550 H 0 0 0 0 0 0 3.1417 -0.3779 -3.4237 H 0 0 0 0 0 0 4.8015 1.5199 -3.4542 H 0 0 0 0 0 0 4.1006 2.1515 -1.9757 H 0 0 0 0 0 0 6.6055 1.8476 -1.6299 H 0 0 0 0 0 0 9.1947 0.2360 0.1622 H 0 0 0 0 0 0 6.7195 3.1785 -0.3577 H 0 0 0 0 0 0 8.8642 7.0875 0.3865 H 0 0 0 0 0 0 11.1633 7.8125 1.0141 H 0 0 0 0 0 0 12.5062 3.7323 0.8789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03977651 > -17.727 > 0.000133816 > 1 > ZINC03977651-4997 $$$$ ZINC03979767 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.1778 5.5046 2.5690 C 0 0 0 0 0 0 -2.1705 4.1095 1.9325 C 0 0 0 0 0 0 -0.7554 3.5623 1.7180 C 0 0 0 0 0 0 -0.8667 2.2764 1.1276 O 0 0 0 0 0 0 0.2770 1.6560 0.6678 C 0 0 0 0 0 0 1.5783 2.0851 1.0299 C 0 0 0 0 0 0 2.7183 1.4059 0.5637 C 0 0 0 0 0 0 2.5911 0.2861 -0.2817 C 0 0 0 0 0 0 1.2995 -0.1503 -0.6350 C 0 0 0 0 0 0 0.1438 0.5183 -0.1696 C 0 0 0 0 0 0 -1.2063 0.0225 -0.6054 C 0 0 0 0 0 0 -2.0612 0.7721 -1.0735 O 0 0 0 0 0 0 -1.3955 -1.2929 -0.4418 N 0 0 0 0 0 0 -2.6313 -2.0086 -0.7264 C 0 0 1 0 0 0 -3.4678 -1.3745 -0.4232 H 0 0 0 0 0 0 -2.7650 -2.2978 -2.2306 C 0 0 0 0 0 0 -2.6950 -3.2961 0.0820 C 0 0 0 0 0 0 -1.6179 -4.2109 0.0636 C 0 0 0 0 0 0 -1.6827 -5.4000 0.8158 C 0 0 0 0 0 0 -2.8245 -5.6824 1.5897 C 0 0 0 0 0 0 -3.9024 -4.7768 1.6086 C 0 0 0 0 0 0 -3.8385 -3.5880 0.8558 C 0 0 0 0 0 0 3.7537 -0.4571 -0.7990 C 0 0 0 0 0 0 4.9245 -0.0102 -1.3065 C 0 0 0 0 0 0 5.3173 1.3787 -1.5992 C 0 0 0 0 0 0 4.6517 2.3966 -1.4413 O 0 0 0 0 0 0 6.5504 1.4434 -2.1066 N 0 0 0 0 0 0 7.1772 0.2959 -2.2782 C 0 0 0 0 0 0 8.3105 0.2045 -2.7387 O 0 0 0 0 0 0 6.2455 -1.0808 -1.7938 S 0 0 0 0 0 0 -3.1982 5.8635 2.7053 H 0 0 0 0 0 0 -1.6951 5.4950 3.5466 H 0 0 0 0 0 0 -1.6533 6.2260 1.9417 H 0 0 0 0 0 0 -2.6905 4.1431 0.9742 H 0 0 0 0 0 0 -2.7330 3.4186 2.5614 H 0 0 0 0 0 0 -0.2355 3.4938 2.6746 H 0 0 0 0 0 0 -0.1933 4.2339 1.0667 H 0 0 0 0 0 0 1.7326 2.9357 1.6751 H 0 0 0 0 0 0 3.6941 1.7575 0.8645 H 0 0 0 0 0 0 1.1914 -0.9992 -1.2948 H 0 0 0 0 0 0 -0.6642 -1.8053 0.0221 H 0 0 0 0 0 0 -1.9489 -2.9207 -2.5968 H 0 0 0 0 0 0 -3.6996 -2.8179 -2.4423 H 0 0 0 0 0 0 -2.7683 -1.3750 -2.8119 H 0 0 0 0 0 0 -0.7423 -4.0097 -0.5360 H 0 0 0 0 0 0 -0.8584 -6.0982 0.7970 H 0 0 0 0 0 0 -2.8752 -6.5947 2.1666 H 0 0 0 0 0 0 -4.7797 -4.9939 2.2010 H 0 0 0 0 0 0 -4.6715 -2.8999 0.8783 H 0 0 0 0 0 0 3.6673 -1.5275 -0.6845 H 0 0 0 0 0 0 6.9703 2.3202 -2.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M END > ZINC03979767 > 14_S_13_17_16_15 > -13.2002 > 7.66375e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03979767-4998 $$$$ ZINC03979845 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.8052 3.8070 -3.6535 C 0 0 0 0 0 0 0.3541 3.1279 -2.5878 C 0 0 0 0 0 0 0.7094 3.4543 -1.1511 C 0 0 0 0 0 0 1.0031 2.2213 -0.3101 C 0 0 0 0 0 0 0.1503 1.8967 0.7652 C 0 0 0 0 0 0 0.4200 0.7763 1.5708 C 0 0 0 0 0 0 1.5367 -0.0337 1.2960 C 0 0 0 0 0 0 2.3880 0.2579 0.2062 C 0 0 0 0 0 0 2.1281 1.4066 -0.5837 C 0 0 0 0 0 0 2.9492 1.7390 -1.6256 O 0 0 0 0 0 0 3.5503 -0.6071 -0.0900 C 0 0 0 0 0 0 3.5367 -1.8950 -0.2364 N 0 0 0 0 0 0 2.3669 -2.6308 -0.2414 N 0 0 0 0 0 0 2.1416 -3.4412 0.8434 C 0 0 0 0 0 0 2.8333 -3.4924 1.8655 O 0 0 0 0 0 0 0.9355 -4.2621 0.7471 C 0 0 0 0 0 0 0.1177 -4.2427 -0.3168 C 0 0 0 0 0 0 -0.9652 -5.1479 -0.0971 C 0 0 0 0 0 0 -2.1109 -5.5649 -0.8093 C 0 0 0 0 0 0 -2.9946 -6.5143 -0.2594 C 0 0 0 0 0 0 -2.7496 -7.0660 1.0137 C 0 0 0 0 0 0 -1.6153 -6.6705 1.7495 C 0 0 0 0 0 0 -0.7349 -5.7228 1.1997 C 0 0 0 0 0 0 0.4389 -5.1508 1.6800 N 0 0 0 0 0 0 0.9110 -5.3188 2.5577 H 0 0 0 0 0 0 -4.5289 -7.0534 -1.2437 Br 0 0 0 0 0 0 0.4469 -3.3932 -1.3872 N 0 0 0 0 0 0 -0.1384 -3.3694 -2.2086 H 0 0 0 0 0 0 1.5562 -2.6104 -1.3714 C 0 0 0 0 0 0 1.7871 -1.9150 -2.3594 O 0 0 0 0 0 0 1.4724 4.6507 -3.5478 H 0 0 0 0 0 0 0.5091 3.5271 -4.6549 H 0 0 0 0 0 0 -0.3212 2.2957 -2.7355 H 0 0 0 0 0 0 -0.1281 4.0003 -0.7152 H 0 0 0 0 0 0 1.5659 4.1293 -1.1131 H 0 0 0 0 0 0 -0.7093 2.5130 0.9865 H 0 0 0 0 0 0 -0.2260 0.5414 2.4048 H 0 0 0 0 0 0 1.7450 -0.8763 1.9381 H 0 0 0 0 0 0 2.5274 2.3348 -2.2277 H 0 0 0 0 0 0 4.5060 -0.0982 -0.2175 H 0 0 0 0 0 0 -2.3134 -5.1535 -1.7855 H 0 0 0 0 0 0 -3.4374 -7.7938 1.4206 H 0 0 0 0 0 0 -1.4284 -7.0941 2.7248 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03979845 > 28.7 > 7.22287e-05 > 1 > ZINC03979845-4999 $$$$ ZINC03979846 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.9087 -3.3854 -2.6722 C 0 0 0 0 0 0 8.4730 -2.8869 -2.8769 C 0 0 0 0 0 0 8.0212 -1.9200 -1.7721 C 0 0 0 0 0 0 6.5862 -1.4198 -1.9732 C 0 0 0 0 0 0 6.2660 -0.5389 -0.9062 O 0 0 0 0 0 0 5.0105 0.0267 -0.8784 C 0 0 0 0 0 0 4.7233 0.8838 0.2025 C 0 0 0 0 0 0 3.4648 1.5049 0.3176 C 0 0 0 0 0 0 2.4708 1.2712 -0.6526 C 0 0 0 0 0 0 2.7497 0.4196 -1.7414 C 0 0 0 0 0 0 4.0093 -0.2005 -1.8555 C 0 0 0 0 0 0 1.1508 1.9042 -0.5190 C 0 0 0 0 0 0 0.0774 1.2927 -0.1351 N 0 0 0 0 0 0 0.1103 -0.0332 0.2509 N 0 0 0 0 0 0 -0.2694 -0.9734 -0.6751 C 0 0 0 0 0 0 -0.5592 -0.7503 -1.8553 O 0 0 0 0 0 0 -0.2786 -2.3466 -0.1728 C 0 0 0 0 0 0 0.0454 -2.6679 1.0897 C 0 0 0 0 0 0 -0.0574 -4.0828 1.2582 C 0 0 0 0 0 0 0.1432 -5.0060 2.3078 C 0 0 0 0 0 0 -0.0617 -6.3842 2.1033 C 0 0 0 0 0 0 -0.4715 -6.8673 0.8452 C 0 0 0 0 0 0 -0.6800 -5.9725 -0.2229 C 0 0 0 0 0 0 -0.4747 -4.5973 -0.0172 C 0 0 0 0 0 0 -0.5972 -3.4994 -0.8630 N 0 0 0 0 0 0 -0.8753 -3.4787 -1.8342 H 0 0 0 0 0 0 0.1368 -7.2494 3.1233 F 0 0 0 0 0 0 0.4062 -1.6284 1.9654 N 0 0 0 0 0 0 0.6502 -1.8394 2.9215 H 0 0 0 0 0 0 0.4358 -0.3306 1.5680 C 0 0 0 0 0 0 0.7629 0.5262 2.3890 O 0 0 0 0 0 0 10.6183 -2.5573 -2.6688 H 0 0 0 0 0 0 10.0114 -3.9181 -1.7262 H 0 0 0 0 0 0 10.2013 -4.0686 -3.4701 H 0 0 0 0 0 0 7.7975 -3.7426 -2.9133 H 0 0 0 0 0 0 8.3987 -2.3943 -3.8474 H 0 0 0 0 0 0 8.6957 -1.0637 -1.7350 H 0 0 0 0 0 0 8.0949 -2.4117 -0.8012 H 0 0 0 0 0 0 5.8977 -2.2664 -1.9838 H 0 0 0 0 0 0 6.5062 -0.8996 -2.9292 H 0 0 0 0 0 0 5.4781 1.0617 0.9547 H 0 0 0 0 0 0 3.2593 2.1466 1.1631 H 0 0 0 0 0 0 1.9935 0.2366 -2.4926 H 0 0 0 0 0 0 4.1811 -0.8464 -2.7026 H 0 0 0 0 0 0 1.0818 2.9662 -0.7558 H 0 0 0 0 0 0 0.4567 -4.6563 3.2783 H 0 0 0 0 0 0 -0.6240 -7.9283 0.7080 H 0 0 0 0 0 0 -0.9943 -6.3444 -1.1862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03979846 > 25.4073 > 0.000111193 > 1 > ZINC03979846-5000 $$$$ ZINC03979853 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.5141 -2.7793 -1.8256 C 0 0 0 0 0 0 8.1163 -1.4993 -1.8967 C 0 0 0 0 0 0 6.6778 -1.0505 -2.0304 C 0 0 0 0 0 0 6.3225 -0.2262 -0.9309 O 0 0 0 0 0 0 5.0418 0.2777 -0.8767 C 0 0 0 0 0 0 4.7177 1.0697 0.2429 C 0 0 0 0 0 0 3.4318 1.6253 0.3873 C 0 0 0 0 0 0 2.4473 1.3906 -0.5922 C 0 0 0 0 0 0 2.7627 0.6042 -1.7194 C 0 0 0 0 0 0 4.0495 0.0495 -1.8628 C 0 0 0 0 0 0 1.0994 1.9537 -0.4287 C 0 0 0 0 0 0 0.0591 1.2765 -0.0642 N 0 0 0 0 0 0 0.1586 -0.0603 0.2690 N 0 0 0 0 0 0 -0.1771 -0.9810 -0.6930 C 0 0 0 0 0 0 -0.4807 -0.7262 -1.8633 O 0 0 0 0 0 0 -0.1171 -2.3716 -0.2452 C 0 0 0 0 0 0 0.2265 -2.7259 1.0032 C 0 0 0 0 0 0 0.1944 -4.1496 1.1159 C 0 0 0 0 0 0 0.4439 -5.1020 2.1281 C 0 0 0 0 0 0 0.3067 -6.4804 1.8700 C 0 0 0 0 0 0 -0.0832 -6.9331 0.5938 C 0 0 0 0 0 0 -0.3391 -6.0081 -0.4373 C 0 0 0 0 0 0 -0.2013 -4.6336 -0.1780 C 0 0 0 0 0 0 -0.3807 -3.5108 -0.9798 N 0 0 0 0 0 0 -0.6630 -3.4658 -1.9490 H 0 0 0 0 0 0 0.6184 -7.6196 3.1251 Cl 0 0 0 0 0 0 0.5385 -1.7051 1.9187 N 0 0 0 0 0 0 0.7959 -1.9412 2.8655 H 0 0 0 0 0 0 0.5027 -0.3928 1.5728 C 0 0 0 0 0 0 0.7904 0.4462 2.4264 O 0 0 0 0 0 0 9.5603 -3.0312 -1.7292 H 0 0 0 0 0 0 7.8042 -3.5931 -1.8601 H 0 0 0 0 0 0 8.8537 -0.7105 -1.8562 H 0 0 0 0 0 0 6.0257 -1.9245 -2.0769 H 0 0 0 0 0 0 6.5784 -0.4986 -2.9663 H 0 0 0 0 0 0 5.4652 1.2476 1.0024 H 0 0 0 0 0 0 3.1988 2.2168 1.2618 H 0 0 0 0 0 0 2.0135 0.4207 -2.4774 H 0 0 0 0 0 0 4.2481 -0.5475 -2.7395 H 0 0 0 0 0 0 0.9778 3.0193 -0.6245 H 0 0 0 0 0 0 0.7430 -4.7717 3.1103 H 0 0 0 0 0 0 -0.1846 -7.9938 0.4116 H 0 0 0 0 0 0 -0.6380 -6.3566 -1.4143 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03979853 > 25.5231 > 7.93497e-05 > 1 > ZINC03979853-5001 $$$$ ZINC03980365 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.9283 1.7776 3.3857 C 0 0 0 0 0 0 3.9499 1.9163 4.4065 O 0 0 0 0 0 0 2.6276 1.7378 4.0678 C 0 0 0 0 0 0 2.1685 1.4096 2.7718 C 0 0 0 0 0 0 0.7924 1.2449 2.5250 C 0 0 0 0 0 0 -0.1572 1.3855 3.5683 C 0 0 0 0 0 0 0.3037 1.6932 4.8722 C 0 0 0 0 0 0 1.6849 1.8915 5.0985 C 0 0 0 0 0 0 -0.6580 1.8290 5.9884 C 0 0 0 0 0 0 -0.5362 1.3066 7.1629 N 0 0 0 0 0 0 0.4820 0.4417 7.4125 N 0 0 0 0 0 0 0.7427 -0.1170 8.6034 C 0 0 0 0 0 0 0.0297 0.0281 9.5952 O 0 0 0 0 0 0 1.9365 -0.9901 8.6469 C 0 0 0 0 0 0 2.1477 -1.9861 9.5534 C 0 0 0 0 0 0 3.4106 -2.5300 9.1665 C 0 0 0 0 0 0 3.9325 -1.8765 8.1241 N 0 0 0 0 0 0 3.1840 -0.2614 7.0691 H 0 0 0 0 0 0 3.0217 -0.9352 7.8046 N 0 0 0 0 0 0 4.1700 -3.6302 9.7771 C 0 0 0 0 0 0 5.5620 -3.4678 9.9655 C 0 0 0 0 0 0 6.3359 -4.4803 10.5646 C 0 0 0 0 0 0 5.7224 -5.6742 10.9839 C 0 0 0 0 0 0 4.3387 -5.8513 10.7976 C 0 0 0 0 0 0 3.5601 -4.8409 10.1973 C 0 0 0 0 0 0 1.8727 -5.1483 9.9730 Cl 0 0 0 0 0 0 -1.5160 1.2256 3.3806 O 0 0 0 0 0 0 -1.9922 0.8964 2.0834 C 0 0 0 0 0 0 4.7780 2.5056 2.5873 H 0 0 0 0 0 0 4.9249 0.7717 2.9636 H 0 0 0 0 0 0 5.9173 1.9531 3.8089 H 0 0 0 0 0 0 2.8514 1.2841 1.9452 H 0 0 0 0 0 0 0.4917 1.0036 1.5172 H 0 0 0 0 0 0 2.0348 2.1756 6.0808 H 0 0 0 0 0 0 -1.5553 2.4166 5.7897 H 0 0 0 0 0 0 1.0477 0.1979 6.6165 H 0 0 0 0 0 0 1.4934 -2.2823 10.3604 H 0 0 0 0 0 0 6.0371 -2.5509 9.6467 H 0 0 0 0 0 0 7.3984 -4.3384 10.7015 H 0 0 0 0 0 0 6.3113 -6.4546 11.4436 H 0 0 0 0 0 0 3.8677 -6.7709 11.1121 H 0 0 0 0 0 0 -1.5906 -0.0582 1.7407 H 0 0 0 0 0 0 -3.0779 0.8038 2.1127 H 0 0 0 0 0 0 -1.7484 1.6745 1.3588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 37 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03980365 > 43.234 > 0.000124244 > 1 > ZINC03980365-5002 $$$$ ZINC03980686 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.6950 2.4267 0.5704 C 0 0 0 0 0 0 5.4861 3.3518 0.5805 C 0 0 0 0 0 0 5.6512 4.6513 1.1085 C 0 0 0 0 0 0 4.5734 5.5534 1.1492 C 0 0 0 0 0 0 3.3160 5.1634 0.6596 C 0 0 0 0 0 0 3.1392 3.8712 0.1330 C 0 0 0 0 0 0 4.2127 2.9473 0.0864 C 0 0 0 0 0 0 3.9837 1.5859 -0.5204 C 0 0 0 0 0 0 4.8130 1.0619 -1.2612 O 0 0 0 0 0 0 2.8105 1.0211 -0.1962 N 0 0 0 0 0 0 2.3339 -0.1809 -0.6156 C 0 0 0 0 0 0 1.0371 -0.4927 -0.9748 C 0 0 0 0 0 0 0.8217 -1.8699 -1.3005 C 0 0 0 0 0 0 1.9788 -2.5984 -1.2067 C 0 0 0 0 0 0 3.3294 -1.6211 -0.7056 S 0 0 0 0 0 0 2.1138 -4.0582 -1.4902 C 0 0 0 0 0 0 0.7436 -4.7572 -1.5346 C 0 0 0 0 0 0 -0.2946 -3.9187 -2.3061 C 0 0 0 0 0 0 -0.4846 -2.5121 -1.6991 C 0 0 0 0 0 0 -0.0703 0.4879 -1.0221 C 0 0 0 0 0 0 -0.0533 1.6096 -1.6586 N 0 0 0 0 0 0 0.9964 1.9009 -2.4714 N 0 0 0 0 0 0 1.2749 3.1284 -2.9342 C 0 0 0 0 0 0 0.6036 4.1238 -2.6685 O 0 0 0 0 0 0 2.5597 3.2535 -3.6913 C 0 0 0 0 0 0 3.3879 4.3775 -3.5071 C 0 0 0 0 0 0 4.5893 4.4633 -4.2341 C 0 0 0 0 0 0 4.9096 3.4279 -5.1283 C 0 0 0 0 0 0 4.1129 2.3613 -5.3335 N 0 0 0 0 0 0 2.9667 2.2829 -4.6287 C 0 0 0 0 0 0 7.0480 2.2761 -0.4505 H 0 0 0 0 0 0 7.5206 2.8389 1.1507 H 0 0 0 0 0 0 6.4474 1.4541 0.9965 H 0 0 0 0 0 0 6.6135 4.9673 1.4851 H 0 0 0 0 0 0 4.7136 6.5461 1.5519 H 0 0 0 0 0 0 2.4874 5.8571 0.6799 H 0 0 0 0 0 0 2.1642 3.6102 -0.2523 H 0 0 0 0 0 0 2.1866 1.6078 0.3357 H 0 0 0 0 0 0 2.7531 -4.5320 -0.7442 H 0 0 0 0 0 0 2.6169 -4.1836 -2.4498 H 0 0 0 0 0 0 0.3840 -4.9017 -0.5148 H 0 0 0 0 0 0 0.8424 -5.7525 -1.9695 H 0 0 0 0 0 0 -1.2517 -4.4388 -2.3565 H 0 0 0 0 0 0 0.0497 -3.8144 -3.3361 H 0 0 0 0 0 0 -1.1246 -2.5930 -0.8198 H 0 0 0 0 0 0 -1.0254 -1.8868 -2.4107 H 0 0 0 0 0 0 -0.9773 0.2299 -0.4746 H 0 0 0 0 0 0 1.6486 1.1454 -2.6306 H 0 0 0 0 0 0 3.1159 5.1564 -2.8087 H 0 0 0 0 0 0 5.2552 5.3034 -4.1051 H 0 0 0 0 0 0 5.8247 3.4617 -5.7008 H 0 0 0 0 0 0 2.3591 1.4108 -4.8229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC03980686 > 1.19598 > 9.66654e-05 > 1 > ZINC03980686-5003 $$$$ ZINC03980714 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.6259 -1.9845 1.6285 C 0 0 0 0 0 0 1.7307 -0.8997 1.8262 O 0 0 0 0 0 0 1.4078 -0.1172 0.7397 C 0 0 0 0 0 0 1.9207 -0.3134 -0.5669 C 0 0 0 0 0 0 1.5341 0.5396 -1.6195 C 0 0 0 0 0 0 0.6340 1.5978 -1.3900 C 0 0 0 0 0 0 0.1228 1.7932 -0.0915 C 0 0 0 0 0 0 0.5074 0.9431 0.9636 C 0 0 0 0 0 0 -0.8023 2.9000 0.1053 C 0 0 0 0 0 0 -1.1527 3.7136 -0.9115 C 0 0 0 0 0 0 -0.5786 3.4842 -2.2717 C 0 0 0 0 0 0 -0.6979 4.1304 -3.3886 N 0 0 0 0 0 0 -1.4895 5.2123 -3.5809 N 0 0 0 0 0 0 -1.4442 5.9985 -4.6650 C 0 0 0 0 0 0 -0.6388 5.8373 -5.5816 O 0 0 0 0 0 0 -2.4494 7.1511 -4.7362 C 0 0 0 0 0 0 -3.1462 7.2609 -3.4983 O 0 0 0 0 0 0 -4.1955 8.1455 -3.4155 C 0 0 0 0 0 0 -4.4914 9.1251 -4.3959 C 0 0 0 0 0 0 -5.5868 9.9941 -4.2221 C 0 0 0 0 0 0 -6.3936 9.8950 -3.0733 C 0 0 0 0 0 0 -6.1047 8.9255 -2.0957 C 0 0 0 0 0 0 -5.0092 8.0577 -2.2686 C 0 0 0 0 0 0 -7.7331 10.9606 -2.8639 Cl 0 0 0 0 0 0 0.2836 2.4094 -2.4497 O 0 0 0 0 0 0 -2.0817 4.8232 -0.7087 C 0 0 0 0 0 0 -3.0520 5.1121 -1.3981 O 0 0 0 0 0 0 -1.8267 5.5256 0.3910 N 0 0 0 0 0 0 3.6023 -1.6386 1.2867 H 0 0 0 0 0 0 2.7741 -2.5055 2.5744 H 0 0 0 0 0 0 2.2267 -2.7060 0.9143 H 0 0 0 0 0 0 2.6128 -1.1108 -0.7897 H 0 0 0 0 0 0 1.9304 0.3821 -2.6120 H 0 0 0 0 0 0 0.1122 1.0968 1.9569 H 0 0 0 0 0 0 -1.2165 3.0297 1.0950 H 0 0 0 0 0 0 -2.1877 5.3986 -2.8579 H 0 0 0 0 0 0 -1.9080 8.0728 -4.9531 H 0 0 0 0 0 0 -3.1420 6.9536 -5.5556 H 0 0 0 0 0 0 -3.8919 9.2333 -5.2868 H 0 0 0 0 0 0 -5.8097 10.7399 -4.9708 H 0 0 0 0 0 0 -6.7247 8.8464 -1.2151 H 0 0 0 0 0 0 -4.7921 7.3089 -1.5203 H 0 0 0 0 0 0 -1.0299 5.3016 0.9647 H 0 0 0 0 0 0 -2.4367 6.2958 0.6161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03980714 > 6.4114 > 8.94587e-05 > 1 > ZINC03980714-5004 $$$$ ZINC03980718 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1572 -10.9354 -1.4024 C 0 0 0 0 0 0 -1.0048 -10.3642 -2.2277 C 0 0 0 0 0 0 -1.5628 -9.1177 -1.6028 C 0 0 0 0 0 0 -1.0791 -7.9416 -1.7601 N 0 0 0 0 0 0 -1.7644 -7.0101 -1.0833 N 0 0 0 0 0 0 -1.3497 -5.6798 -1.1142 C 0 0 0 0 0 0 -0.3004 -5.3385 -1.7892 N 0 0 0 0 0 0 -2.1915 -4.7787 -0.3251 C 0 0 0 0 0 0 -1.8413 -3.4637 -0.2741 C 0 0 0 0 0 0 -2.3149 -2.3164 0.4449 C 0 0 0 0 0 0 -2.9023 -2.0979 1.6637 C 0 0 0 0 0 0 -3.1424 -0.6990 1.7577 C 0 0 0 0 0 0 -2.6758 -0.1537 0.5976 C 0 0 0 0 0 0 -2.1895 -1.1310 -0.2163 O 0 0 0 0 0 0 -2.6537 1.2141 0.0885 C 0 0 0 0 0 0 -3.8869 1.8934 -0.0297 C 0 0 0 0 0 0 -3.9470 3.1979 -0.5495 C 0 0 0 0 0 0 -2.7677 3.8411 -0.9579 C 0 0 0 0 0 0 -1.5308 3.1824 -0.8352 C 0 0 0 0 0 0 -1.4487 1.8703 -0.3050 C 0 0 0 0 0 0 -0.0987 1.2307 -0.1478 C 0 0 0 0 0 0 0.1541 0.3317 0.6572 O 0 0 0 0 0 0 0.8226 1.7493 -0.9799 O 0 0 0 0 0 0 2.1411 1.2334 -0.9602 C 0 0 0 0 0 0 -3.3967 -5.3095 0.3727 C 0 0 0 0 0 0 -4.2074 -4.5895 0.9489 O 0 0 0 0 0 0 -3.6374 -6.6894 0.3456 N 0 0 0 0 0 0 -2.8602 -7.4558 -0.3510 C 0 0 0 0 0 0 -2.9821 -9.2393 -0.5585 S 0 0 0 0 0 0 -0.1609 -11.1984 -0.3926 H 0 0 0 0 0 0 0.5549 -11.8378 -1.8675 H 0 0 0 0 0 0 0.9769 -10.2201 -1.3199 H 0 0 0 0 0 0 -1.7907 -11.1139 -2.3263 H 0 0 0 0 0 0 -0.6637 -10.1451 -3.2404 H 0 0 0 0 0 0 0.0833 -6.1652 -2.2307 H 0 0 0 0 0 0 -0.9604 -3.1868 -0.8369 H 0 0 0 0 0 0 -3.1256 -2.8480 2.4072 H 0 0 0 0 0 0 -3.5897 -0.1498 2.5714 H 0 0 0 0 0 0 -4.8043 1.4040 0.2666 H 0 0 0 0 0 0 -4.8981 3.7020 -0.6407 H 0 0 0 0 0 0 -2.8095 4.8426 -1.3598 H 0 0 0 0 0 0 -0.6385 3.7095 -1.1409 H 0 0 0 0 0 0 2.5948 1.3644 0.0230 H 0 0 0 0 0 0 2.1454 0.1708 -1.2069 H 0 0 0 0 0 0 2.7558 1.7562 -1.6926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 29 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 M END > ZINC03980718 > 22.3484 > 5.09474e-05 > 1 > ZINC03980718-5005 $$$$ ZINC03980790 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.1662 -4.4943 -3.7089 C 0 0 0 0 0 0 -3.9267 -4.1134 -2.3620 O 0 0 0 0 0 0 -2.6781 -3.6300 -2.0352 C 0 0 0 0 0 0 -1.6239 -3.4585 -2.9624 C 0 0 0 0 0 0 -0.3831 -2.9532 -2.5358 C 0 0 0 0 0 0 -0.1721 -2.6016 -1.1884 C 0 0 0 0 0 0 -1.2117 -2.7882 -0.2397 C 0 0 0 0 0 0 -2.4586 -3.2950 -0.6849 C 0 0 0 0 0 0 -0.9512 -2.4625 1.0776 O 0 0 0 0 0 0 -1.9475 -2.7292 2.0519 C 0 0 0 0 0 0 1.0888 -2.1165 -0.8270 N 0 0 0 0 0 0 1.2080 -0.9264 -0.3862 C 0 0 0 0 0 0 2.5121 -0.3182 0.0535 C 0 0 0 0 0 0 2.5766 0.9508 0.5095 C 0 0 0 0 0 0 1.3948 1.7898 0.5920 C 0 0 0 0 0 0 1.4365 3.1116 1.0781 C 0 0 0 0 0 0 0.2514 3.8699 1.1388 C 0 0 0 0 0 0 -0.9682 3.3074 0.7164 C 0 0 0 0 0 0 -1.0028 1.9844 0.2305 C 0 0 0 0 0 0 0.1809 1.2219 0.1661 C 0 0 0 0 0 0 0.1185 -0.0651 -0.3207 O 0 0 0 0 0 0 -2.1077 4.0535 0.7819 O 0 0 0 0 0 0 3.7441 -1.1048 0.0303 C 0 0 0 0 0 0 3.9032 -2.1787 0.6073 O 0 0 0 0 0 0 4.7152 -0.4867 -0.6656 N 0 0 0 0 0 0 6.0304 -0.9290 -0.9087 C 0 0 0 0 0 0 6.8372 -0.1373 -1.6173 N 0 0 0 0 0 0 8.1073 -0.6978 -1.7842 C 0 0 0 0 0 0 8.2475 -1.9263 -1.1881 C 0 0 0 0 0 0 6.7843 -2.4366 -0.3886 S 0 0 0 0 0 0 -4.0611 -3.6468 -4.3875 H 0 0 0 0 0 0 -3.4947 -5.2949 -4.0223 H 0 0 0 0 0 0 -5.1867 -4.8656 -3.8016 H 0 0 0 0 0 0 -1.7377 -3.7080 -4.0057 H 0 0 0 0 0 0 0.4165 -2.8326 -3.2516 H 0 0 0 0 0 0 -3.2784 -3.4445 -0.0007 H 0 0 0 0 0 0 -2.8472 -2.1394 1.8728 H 0 0 0 0 0 0 -2.2060 -3.7886 2.0793 H 0 0 0 0 0 0 -1.5668 -2.4578 3.0364 H 0 0 0 0 0 0 3.5084 1.3763 0.8550 H 0 0 0 0 0 0 2.3678 3.5481 1.4080 H 0 0 0 0 0 0 0.2762 4.8838 1.5119 H 0 0 0 0 0 0 -1.9301 1.5389 -0.0976 H 0 0 0 0 0 0 -2.8834 3.5985 0.4916 H 0 0 0 0 0 0 4.4784 0.3915 -1.0939 H 0 0 0 0 0 0 8.8534 -0.1511 -2.3436 H 0 0 0 0 0 0 9.1190 -2.5629 -1.1702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03980790 > 20.1451 > 6.61502e-05 > 1 > ZINC03980790-5006 $$$$ ZINC03980791 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.4189 -2.2329 3.8218 C 0 0 0 0 0 0 5.2646 -1.4695 3.5044 O 0 0 0 0 0 0 4.9648 -1.2638 2.1753 C 0 0 0 0 0 0 5.7490 -1.7393 1.0981 C 0 0 0 0 0 0 5.3628 -1.4865 -0.2319 C 0 0 0 0 0 0 4.1883 -0.7485 -0.5185 C 0 0 0 0 0 0 3.4111 -0.2573 0.5612 C 0 0 0 0 0 0 3.7985 -0.5299 1.8891 C 0 0 0 0 0 0 2.2343 0.4659 0.3424 N 0 0 0 0 0 0 2.2999 1.6492 -0.1329 C 0 0 0 0 0 0 1.0934 2.5120 -0.4631 C 0 0 0 0 0 0 1.2772 3.7524 -0.9681 C 0 0 0 0 0 0 2.5928 4.3100 -1.2194 C 0 0 0 0 0 0 2.7786 5.5978 -1.7600 C 0 0 0 0 0 0 4.0831 6.0785 -1.9850 C 0 0 0 0 0 0 5.1945 5.2736 -1.6703 C 0 0 0 0 0 0 5.0004 3.9858 -1.1298 C 0 0 0 0 0 0 3.6959 3.5020 -0.9036 C 0 0 0 0 0 0 3.5330 2.2441 -0.3725 O 0 0 0 0 0 0 6.4522 5.7515 -1.8926 O 0 0 0 0 0 0 -0.3163 2.0959 -0.2805 C 0 0 0 0 0 0 -1.2720 2.8439 -0.5004 O 0 0 0 0 0 0 -0.5012 0.8327 0.1401 N 0 0 0 0 0 0 -1.7076 0.1510 0.4013 C 0 0 0 0 0 0 -1.6412 -1.1107 0.8294 N 0 0 0 0 0 0 -2.9070 -1.6616 1.0474 C 0 0 0 0 0 0 -3.9362 -0.7949 0.7761 C 0 0 0 0 0 0 -3.3566 0.7574 0.2330 S 0 0 0 0 0 0 3.7503 -0.4781 -1.7999 O 0 0 0 0 0 0 4.5089 -0.9704 -2.8935 C 0 0 0 0 0 0 6.3514 -3.2443 3.4187 H 0 0 0 0 0 0 7.3269 -1.7549 3.4517 H 0 0 0 0 0 0 6.5085 -2.3156 4.9049 H 0 0 0 0 0 0 6.6511 -2.3071 1.2644 H 0 0 0 0 0 0 5.9883 -1.8772 -1.0186 H 0 0 0 0 0 0 3.1935 -0.1686 2.7075 H 0 0 0 0 0 0 0.4374 4.3878 -1.2143 H 0 0 0 0 0 0 1.9288 6.2186 -2.0037 H 0 0 0 0 0 0 4.2316 7.0654 -2.3993 H 0 0 0 0 0 0 5.8423 3.3566 -0.8830 H 0 0 0 0 0 0 7.1412 5.1563 -1.6406 H 0 0 0 0 0 0 0.3438 0.2944 0.3006 H 0 0 0 0 0 0 -2.9817 -2.6816 1.3971 H 0 0 0 0 0 0 -4.9970 -0.9732 0.8622 H 0 0 0 0 0 0 4.0267 -0.6756 -3.8254 H 0 0 0 0 0 0 5.5170 -0.5541 -2.8985 H 0 0 0 0 0 0 4.5649 -2.0597 -2.8819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03980791 > 15.0844 > 2.9763e-05 > 1 > ZINC03980791-5007 $$$$ ZINC03980792 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.2783 5.6571 -1.6591 C 0 0 0 0 0 0 8.5893 5.6860 -0.4189 O 0 0 0 0 0 0 7.3879 5.0151 -0.3166 C 0 0 0 0 0 0 6.8202 4.2605 -1.3733 C 0 0 0 0 0 0 5.5925 3.5973 -1.2000 C 0 0 0 0 0 0 4.9155 3.6672 0.0350 C 0 0 0 0 0 0 5.4675 4.4316 1.0810 C 0 0 0 0 0 0 6.7051 5.1042 0.9187 C 0 0 0 0 0 0 7.3003 5.8574 1.9107 O 0 0 0 0 0 0 6.6174 6.0069 3.1460 C 0 0 0 0 0 0 3.6891 3.0298 0.2311 N 0 0 0 0 0 0 3.6311 1.7565 0.2513 C 0 0 0 0 0 0 2.3595 0.9746 0.4423 C 0 0 0 0 0 0 2.3543 -0.3750 0.4062 C 0 0 0 0 0 0 3.5713 -1.1342 0.1824 C 0 0 0 0 0 0 3.5839 -2.5415 0.1152 C 0 0 0 0 0 0 4.7987 -3.2178 -0.1084 C 0 0 0 0 0 0 5.9935 -2.4895 -0.2630 C 0 0 0 0 0 0 5.9737 -1.0813 -0.1962 C 0 0 0 0 0 0 4.7601 -0.3993 0.0256 C 0 0 0 0 0 0 4.7701 0.9771 0.0855 O 0 0 0 0 0 0 7.1620 -3.1590 -0.4769 O 0 0 0 0 0 0 1.0935 1.6671 0.6808 C 0 0 0 0 0 0 0.9039 2.4854 1.5788 O 0 0 0 0 0 0 0.1344 1.2698 -0.1747 N 0 0 0 0 0 0 -1.2020 1.7086 -0.2513 C 0 0 0 0 0 0 -1.9905 1.1570 -1.1751 N 0 0 0 0 0 0 -3.2850 1.6847 -1.1420 C 0 0 0 0 0 0 -3.4621 2.6432 -0.1754 C 0 0 0 0 0 0 -2.0047 2.9282 0.7385 S 0 0 0 0 0 0 10.1909 6.2471 -1.5756 H 0 0 0 0 0 0 9.5669 4.6410 -1.9311 H 0 0 0 0 0 0 8.6776 6.0912 -2.4594 H 0 0 0 0 0 0 7.3066 4.1764 -2.3318 H 0 0 0 0 0 0 5.1721 3.0340 -2.0201 H 0 0 0 0 0 0 4.9186 4.4836 2.0083 H 0 0 0 0 0 0 5.6459 6.4840 3.0098 H 0 0 0 0 0 0 6.4836 5.0470 3.6463 H 0 0 0 0 0 0 7.2064 6.6428 3.8067 H 0 0 0 0 0 0 1.4455 -0.9381 0.5672 H 0 0 0 0 0 0 2.6718 -3.1074 0.2351 H 0 0 0 0 0 0 4.8157 -4.2972 -0.1595 H 0 0 0 0 0 0 6.8826 -0.5098 -0.3125 H 0 0 0 0 0 0 7.9226 -2.6016 -0.5399 H 0 0 0 0 0 0 0.3963 0.5929 -0.8705 H 0 0 0 0 0 0 -4.0197 1.3188 -1.8453 H 0 0 0 0 0 0 -4.3578 3.2000 0.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03980792 > 26.0844 > 7.06132e-05 > 1 > ZINC03980792-5008 $$$$ ZINC03980846 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.9354 -4.2762 -1.8738 C 0 0 0 0 0 0 6.7764 -3.7963 -0.4184 C 0 0 0 0 0 0 4.3010 -4.1761 -0.2786 C 0 0 0 0 0 0 3.0290 -3.6544 0.4277 C 0 0 0 0 0 0 2.7808 -2.2037 0.1104 C 0 0 0 0 0 0 3.7926 -1.4352 -0.4056 C 0 0 0 0 0 0 3.2773 0.1919 -0.7184 S 0 0 0 0 0 0 1.6777 -0.1411 -0.0899 C 0 0 0 0 0 0 1.5592 -1.4653 0.2824 C 0 0 0 0 0 0 0.2713 -2.0310 0.7864 C 0 0 0 0 0 0 -0.7901 -1.8828 0.1944 O 0 0 0 0 0 0 0.3334 -2.6670 1.9495 N 0 0 0 0 0 0 0.7210 0.8228 -0.0278 N 0 0 0 0 0 0 0.7073 1.9092 0.7956 C 0 0 0 0 0 0 1.8731 2.1936 1.9743 S 0 0 0 0 0 0 -0.4059 2.6402 0.4990 N 0 0 0 0 0 0 -0.8992 3.7838 1.0254 C 0 0 0 0 0 0 -0.4046 4.4285 1.9478 O 0 0 0 0 0 0 -2.1265 4.1601 0.3405 C 0 0 0 0 0 0 -2.7904 5.2796 0.6932 C 0 0 0 0 0 0 -4.0393 5.7837 0.0945 C 0 0 0 0 0 0 -4.7163 5.1090 -0.9493 C 0 0 0 0 0 0 -5.9070 5.6353 -1.4881 C 0 0 0 0 0 0 -6.4348 6.8412 -0.9914 C 0 0 0 0 0 0 -5.7696 7.5203 0.0457 C 0 0 0 0 0 0 -4.5796 6.9930 0.5834 C 0 0 0 0 0 0 5.1759 -1.9010 -0.7241 C 0 0 0 0 0 0 6.2344 -5.0714 -2.1290 H 0 0 0 0 0 0 6.8118 -3.4698 -2.5970 H 0 0 0 0 0 0 7.9368 -4.6819 -2.0283 H 0 0 0 0 0 0 7.5438 -3.0528 -0.1942 H 0 0 0 0 0 0 6.9697 -4.6331 0.2553 H 0 0 0 0 0 0 4.1000 -4.2991 -1.3448 H 0 0 0 0 0 0 4.5553 -5.1638 0.1096 H 0 0 0 0 0 0 2.1747 -4.2655 0.1302 H 0 0 0 0 0 0 3.1286 -3.7828 1.5065 H 0 0 0 0 0 0 1.1678 -2.6296 2.5088 H 0 0 0 0 0 0 -0.5373 -3.0041 2.3338 H 0 0 0 0 0 0 -0.1248 0.6065 -0.5350 H 0 0 0 0 0 0 -0.9735 2.2906 -0.2502 H 0 0 0 0 0 0 -2.5086 3.5406 -0.4542 H 0 0 0 0 0 0 -2.3874 5.8867 1.4944 H 0 0 0 0 0 0 -4.3426 4.1826 -1.3545 H 0 0 0 0 0 0 -6.4178 5.1134 -2.2843 H 0 0 0 0 0 0 -7.3482 7.2453 -1.4044 H 0 0 0 0 0 0 -6.1717 8.4468 0.4299 H 0 0 0 0 0 0 -4.0821 7.5286 1.3795 H 0 0 0 0 0 0 5.2848 -1.9577 -1.8077 H 0 0 0 0 0 0 5.9066 -1.1719 -0.3693 H 0 0 0 0 0 0 5.4382 -3.2273 -0.1006 N 0 3 2 0 0 0 5.4635 -3.0285 0.8906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 50 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 50 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03980846 > 50_R_27_3_2_51 > 29.3639 > 6.93205e-05 > 1 > 50_R_27_3_2_51 > 50_R_27_3_2_51 > ZINC03980846-5009 $$$$ ZINC03982079 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.6534 -4.2956 3.4986 C 0 0 0 0 0 0 -9.7506 -5.1644 2.6855 C 0 0 0 0 0 0 -9.2647 -4.9742 1.4145 C 0 0 0 0 0 0 -8.4630 -6.1301 1.1044 C 0 0 0 0 0 0 -7.7111 -6.5436 -0.0199 C 0 0 0 0 0 0 -6.9943 -7.7551 -0.0123 C 0 0 0 0 0 0 -7.0197 -8.5902 1.1205 C 0 0 0 0 0 0 -7.7651 -8.2113 2.2535 C 0 0 0 0 0 0 -8.4727 -6.9968 2.2358 C 0 0 0 0 0 0 -9.2689 -6.3697 3.1694 N 0 0 0 0 0 0 -9.5038 -6.7413 4.0792 H 0 0 0 0 0 0 -6.2747 -8.1112 -1.1000 F 0 0 0 0 0 0 -9.5267 -3.7965 0.5222 C 0 0 0 0 0 0 -8.5537 -2.6238 0.7651 C 0 0 0 0 0 0 -8.8924 -1.4245 -0.1391 C 0 0 0 0 0 0 -7.9158 -0.2555 0.0771 C 0 0 0 0 0 0 -6.1285 -1.8236 0.7526 C 0 0 0 0 0 0 -7.0763 -3.0185 0.5567 C 0 0 0 0 0 0 -5.5344 0.4287 -0.1342 C 0 0 0 0 0 0 -5.2365 0.7921 -1.5851 C 0 0 0 0 0 0 -5.7400 0.0857 -2.4568 O 0 0 0 0 0 0 -4.4352 1.8464 -1.8038 N 0 0 0 0 0 0 -3.9482 2.3819 -3.0366 C 0 0 0 0 0 0 -4.6787 2.2141 -4.2412 C 0 0 0 0 0 0 -4.2079 2.7463 -5.4540 C 0 0 0 0 0 0 -3.0028 3.4641 -5.4841 C 0 0 0 0 0 0 -2.2754 3.6553 -4.2965 C 0 0 0 0 0 0 -2.7290 3.1333 -3.0607 C 0 0 0 0 0 0 -1.9072 3.3871 -1.8482 N 0 3 0 0 0 0 -0.7411 3.7304 -2.0011 O 0 0 0 0 0 0 -2.4220 3.2435 -0.7397 O 0 5 0 0 0 0 -11.6171 -4.1712 3.0035 H 0 0 0 0 0 0 -10.8409 -4.7219 4.4846 H 0 0 0 0 0 0 -10.2185 -3.3065 3.6407 H 0 0 0 0 0 0 -7.6847 -5.9308 -0.9055 H 0 0 0 0 0 0 -6.4687 -9.5203 1.1114 H 0 0 0 0 0 0 -7.7908 -8.8530 3.1214 H 0 0 0 0 0 0 -10.5532 -3.4556 0.6666 H 0 0 0 0 0 0 -9.4754 -4.1118 -0.5210 H 0 0 0 0 0 0 -8.6764 -2.3102 1.8039 H 0 0 0 0 0 0 -9.9123 -1.0882 0.0574 H 0 0 0 0 0 0 -8.8746 -1.7313 -1.1869 H 0 0 0 0 0 0 -8.0349 0.1495 1.0838 H 0 0 0 0 0 0 -8.1590 0.5497 -0.6189 H 0 0 0 0 0 0 -5.1073 -2.1403 0.5322 H 0 0 0 0 0 0 -6.1423 -1.5013 1.7955 H 0 0 0 0 0 0 -6.7933 -3.8073 1.2560 H 0 0 0 0 0 0 -6.9419 -3.4399 -0.4412 H 0 0 0 0 0 0 -4.5939 0.1356 0.3356 H 0 0 0 0 0 0 -5.9112 1.2957 0.4113 H 0 0 0 0 0 0 -4.0159 2.2790 -0.9859 H 0 0 0 0 0 0 -5.6177 1.6821 -4.2666 H 0 0 0 0 0 0 -4.7744 2.6051 -6.3643 H 0 0 0 0 0 0 -2.6381 3.8739 -6.4164 H 0 0 0 0 0 0 -1.3538 4.2193 -4.3390 H 0 0 0 0 0 0 -6.5095 -0.6901 -0.1272 N 0 3 0 0 0 0 -6.4493 -1.0100 -1.0934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 56 57 1 0 0 0 M CHG 3 29 1 31 -1 56 1 M END > ZINC03982079 > 27.2847 > 7.02039e-05 > 1 > ZINC03982079-5010 $$$$ ZINC03982866 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.6559 -6.1568 -1.8414 C 0 0 0 0 0 0 2.2985 -4.7345 -1.4625 C 0 0 0 0 0 0 1.1855 -4.4786 -0.6369 C 0 0 0 0 0 0 0.8541 -3.1560 -0.2864 C 0 0 0 0 0 0 1.6352 -2.0734 -0.7569 C 0 0 0 0 0 0 2.7386 -2.3369 -1.6014 C 0 0 0 0 0 0 3.0712 -3.6604 -1.9465 C 0 0 0 0 0 0 1.3150 -0.7265 -0.3990 N 0 0 0 0 0 0 0.1167 -0.1942 -0.7538 C 0 0 0 0 0 0 -0.8778 -0.8426 -1.0846 O 0 0 0 0 0 0 0.0451 1.3264 -0.6883 C 0 0 2 0 0 0 -0.1069 1.6970 -1.7020 H 0 0 0 0 0 0 1.6723 1.8219 -0.1317 S 0 0 0 0 0 0 2.2707 0.1833 0.1284 C 0 0 0 0 0 0 3.4721 -0.0322 0.7428 C 0 0 0 0 0 0 4.3139 1.0741 1.0855 C 0 0 0 0 0 0 4.9426 2.0059 1.3714 N 0 0 0 0 0 0 4.0435 -1.3129 1.1474 C 0 0 0 0 0 0 5.2022 -1.6615 0.9647 O 0 0 0 0 0 0 3.2100 -2.1169 1.8049 N 0 0 0 0 0 0 -1.0825 1.8177 0.2430 C 0 0 0 0 0 0 -1.2382 3.3326 0.2486 C 0 0 0 0 0 0 -0.6960 4.0826 1.3155 C 0 0 0 0 0 0 -0.8251 5.4844 1.3395 C 0 0 0 0 0 0 -1.5001 6.1468 0.2973 C 0 0 0 0 0 0 -2.0441 5.4053 -0.7687 C 0 0 0 0 0 0 -1.9161 4.0030 -0.7981 C 0 0 0 0 0 0 -2.5934 3.1324 -2.1280 Cl 0 0 0 0 0 0 2.1924 -6.4200 -2.7924 H 0 0 0 0 0 0 3.7357 -6.2715 -1.9420 H 0 0 0 0 0 0 2.3125 -6.8627 -1.0847 H 0 0 0 0 0 0 0.5773 -5.2950 -0.2745 H 0 0 0 0 0 0 -0.0093 -2.9784 0.3391 H 0 0 0 0 0 0 3.3440 -1.5266 -1.9824 H 0 0 0 0 0 0 3.9231 -3.8461 -2.5853 H 0 0 0 0 0 0 2.2483 -1.8697 1.9613 H 0 0 0 0 0 0 3.5661 -3.0207 2.0760 H 0 0 0 0 0 0 -2.0343 1.3727 -0.0519 H 0 0 0 0 0 0 -0.9035 1.4693 1.2608 H 0 0 0 0 0 0 -0.1698 3.5876 2.1191 H 0 0 0 0 0 0 -0.4034 6.0522 2.1570 H 0 0 0 0 0 0 -1.5992 7.2226 0.3137 H 0 0 0 0 0 0 -2.5611 5.9128 -1.5698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03982866 > 11_R_13_9_21_12 > 43.5827 > 0.000122735 > 1 > 11_R_13_9_21_12 > 11_R_13_9_21_12 > ZINC03982866-5011 $$$$ ZINC03982868 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.7895 5.4790 -6.9252 C 0 0 0 0 0 0 -0.4399 4.7068 -5.6700 C 0 0 0 0 0 0 -1.1754 3.5582 -5.3154 C 0 0 0 0 0 0 -0.8492 2.8419 -4.1481 C 0 0 0 0 0 0 0.2197 3.2663 -3.3232 C 0 0 0 0 0 0 0.9402 4.4313 -3.6748 C 0 0 0 0 0 0 0.6155 5.1432 -4.8448 C 0 0 0 0 0 0 0.5657 2.5405 -2.1409 N 0 0 0 0 0 0 -0.3355 2.4189 -1.1317 C 0 0 0 0 0 0 -1.5456 2.6342 -1.2282 O 0 0 0 0 0 0 0.2448 1.9476 0.1956 C 0 0 1 0 0 0 -0.1271 0.9410 0.3872 H 0 0 0 0 0 0 2.0073 1.8641 -0.1039 S 0 0 0 0 0 0 1.8946 2.1363 -1.8425 C 0 0 0 0 0 0 2.9824 1.9631 -2.6509 C 0 0 0 0 0 0 4.2619 1.6606 -2.0840 C 0 0 0 0 0 0 5.2699 1.3824 -1.5821 N 0 0 0 0 0 0 3.0179 2.0215 -4.1089 C 0 0 0 0 0 0 3.8609 2.6068 -4.7756 O 0 0 0 0 0 0 2.0583 1.3300 -4.7210 N 0 0 0 0 0 0 -0.1307 2.8916 1.3569 C 0 0 0 0 0 0 0.3868 2.4136 2.7078 C 0 0 0 0 0 0 -0.2825 1.3518 3.3554 C 0 0 0 0 0 0 0.1689 0.8766 4.6014 C 0 0 0 0 0 0 1.2940 1.4617 5.2110 C 0 0 0 0 0 0 1.9639 2.5232 4.5738 C 0 0 0 0 0 0 1.5169 3.0039 3.3276 C 0 0 0 0 0 0 2.3755 4.3118 2.5928 Cl 0 0 0 0 0 0 -1.4780 6.2903 -6.6877 H 0 0 0 0 0 0 0.1049 5.9087 -7.3775 H 0 0 0 0 0 0 -1.2622 4.8325 -7.6651 H 0 0 0 0 0 0 -1.9968 3.2254 -5.9338 H 0 0 0 0 0 0 -1.4307 1.9693 -3.8864 H 0 0 0 0 0 0 1.7535 4.7818 -3.0548 H 0 0 0 0 0 0 1.1817 6.0263 -5.1050 H 0 0 0 0 0 0 1.3456 0.8436 -4.2056 H 0 0 0 0 0 0 2.0389 1.3694 -5.7286 H 0 0 0 0 0 0 0.2039 3.9065 1.1434 H 0 0 0 0 0 0 -1.2172 2.9633 1.4294 H 0 0 0 0 0 0 -1.1487 0.8953 2.8983 H 0 0 0 0 0 0 -0.3481 0.0631 5.0904 H 0 0 0 0 0 0 1.6436 1.0987 6.1668 H 0 0 0 0 0 0 2.8273 2.9736 5.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03982868 > 11_S_13_9_21_12 > 44.0516 > 0.000127453 > 1 > 11_S_13_9_21_12 > 11_S_13_9_21_12 > ZINC03982868-5012 $$$$ ZINC03982906 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.9984 0.1327 2.4583 C 0 0 0 0 0 0 -2.8167 1.0408 2.0886 C 0 0 1 0 0 0 -2.5389 1.6079 2.9787 H 0 0 0 0 0 0 -1.5760 0.2194 1.6719 C 0 0 0 0 0 0 -0.3499 1.1017 1.3575 C 0 0 0 0 0 0 -0.7068 2.3108 0.5356 C 0 0 0 0 0 0 -2.0078 2.7235 0.3935 C 0 0 0 0 0 0 -2.1390 4.1615 -0.5857 S 0 0 0 0 0 0 -0.4129 4.2111 -0.8140 C 0 0 0 0 0 0 0.2000 3.1750 -0.1578 C 0 0 0 0 0 0 1.6847 3.1046 -0.2578 C 0 0 0 0 0 0 2.3442 2.2003 0.2648 O 0 0 0 0 0 0 2.2491 4.1011 -0.9860 N 0 0 0 0 0 0 1.4764 5.1003 -1.6307 C 0 0 0 0 0 0 0.1781 5.2000 -1.5693 N 0 0 0 0 0 0 3.7119 4.2048 -1.0898 C 0 0 0 0 0 0 4.1799 3.6487 -2.4300 C 0 0 0 0 0 0 4.0287 4.3165 -3.4504 O 0 0 0 0 0 0 4.7171 2.4230 -2.4006 N 0 0 0 0 0 0 5.1282 1.7338 -3.4906 N 0 0 0 0 0 0 5.4594 0.4948 -3.3580 C 0 0 0 0 0 0 5.3003 -0.3165 -2.1351 C 0 0 0 0 0 0 4.2487 -0.2913 -1.2524 C 0 0 0 0 0 0 4.5062 -1.2220 -0.2581 N 0 0 0 0 0 0 3.8831 -1.3904 0.5190 H 0 0 0 0 0 0 5.6978 -1.8835 -0.4952 C 0 0 0 0 0 0 6.2238 -1.3280 -1.7008 C 0 0 0 0 0 0 7.4549 -1.8468 -2.1701 C 0 0 0 0 0 0 8.1290 -2.8696 -1.4712 C 0 0 0 0 0 0 7.5864 -3.3970 -0.2836 C 0 0 0 0 0 0 6.3645 -2.9016 0.2080 C 0 0 0 0 0 0 -3.2023 2.0584 0.9932 C 0 0 0 0 0 0 -4.3155 -0.4741 1.6094 H 0 0 0 0 0 0 -3.7357 -0.5446 3.2714 H 0 0 0 0 0 0 -4.8568 0.7202 2.7858 H 0 0 0 0 0 0 -1.3161 -0.5095 2.4401 H 0 0 0 0 0 0 -1.8282 -0.3551 0.7793 H 0 0 0 0 0 0 0.4030 0.4976 0.8508 H 0 0 0 0 0 0 0.1046 1.4286 2.2932 H 0 0 0 0 0 0 2.0704 5.8160 -2.2026 H 0 0 0 0 0 0 4.0224 5.2489 -1.0246 H 0 0 0 0 0 0 4.2284 3.7053 -0.2681 H 0 0 0 0 0 0 4.7927 1.9193 -1.5272 H 0 0 0 0 0 0 5.9026 -0.0036 -4.2208 H 0 0 0 0 0 0 3.3404 0.2984 -1.2522 H 0 0 0 0 0 0 7.8865 -1.4499 -3.0764 H 0 0 0 0 0 0 9.0686 -3.2509 -1.8474 H 0 0 0 0 0 0 8.1082 -4.1809 0.2482 H 0 0 0 0 0 0 5.9451 -3.3047 1.1172 H 0 0 0 0 0 0 -3.8825 2.8076 1.4003 H 0 0 0 0 0 0 -3.7476 1.5521 0.1957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03982906 > 2_S_32_4_1_3 > -5.20251 > 0.000113104 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC03982906-5013 $$$$ ZINC03982907 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.8457 1.5345 1.8246 C 0 0 0 0 0 0 0.6131 0.7652 1.3279 C 0 0 2 0 0 0 0.0965 1.3941 0.6008 H 0 0 0 0 0 0 -0.3854 0.4883 2.4744 C 0 0 0 0 0 0 -1.6665 -0.2255 1.9952 C 0 0 0 0 0 0 -1.3757 -1.3391 1.0258 C 0 0 0 0 0 0 -0.1553 -1.4539 0.4089 C 0 0 0 0 0 0 -0.0951 -2.8132 -0.6831 S 0 0 0 0 0 0 -1.7403 -3.2415 -0.3035 C 0 0 0 0 0 0 -2.2781 -2.3685 0.6066 C 0 0 0 0 0 0 -3.6922 -2.6079 1.0088 C 0 0 0 0 0 0 -4.2991 -1.8600 1.7822 O 0 0 0 0 0 0 -4.2641 -3.6984 0.4382 N 0 0 0 0 0 0 -3.5800 -4.5073 -0.5046 C 0 0 0 0 0 0 -2.3486 -4.3278 -0.8930 N 0 0 0 0 0 0 -5.6231 -4.1071 0.8216 C 0 0 0 0 0 0 -6.6220 -3.6582 -0.2393 C 0 0 0 0 0 0 -6.7023 -4.2771 -1.2978 O 0 0 0 0 0 0 -7.3457 -2.5723 0.0591 N 0 0 0 0 0 0 -8.2336 -1.9832 -0.7756 N 0 0 0 0 0 0 -8.7369 -0.8422 -0.4479 C 0 0 0 0 0 0 -8.3315 -0.0182 0.7077 C 0 0 0 0 0 0 -7.0579 0.1774 1.1825 C 0 0 0 0 0 0 -7.1370 1.0306 2.2719 N 0 0 0 0 0 0 -6.3313 1.3251 2.8054 H 0 0 0 0 0 0 -8.4433 1.4261 2.4978 C 0 0 0 0 0 0 -9.2303 0.7744 1.5005 C 0 0 0 0 0 0 -10.6243 1.0225 1.5108 C 0 0 0 0 0 0 -11.2055 1.8785 2.4693 C 0 0 0 0 0 0 -10.4039 2.5060 3.4422 C 0 0 0 0 0 0 -9.0153 2.2788 3.4575 C 0 0 0 0 0 0 1.0101 -0.5425 0.6093 C 0 0 0 0 0 0 2.5265 1.7570 1.0022 H 0 0 0 0 0 0 1.5610 2.4834 2.2800 H 0 0 0 0 0 0 2.3999 0.9615 2.5688 H 0 0 0 0 0 0 -0.6509 1.4114 2.9906 H 0 0 0 0 0 0 0.1077 -0.1437 3.2145 H 0 0 0 0 0 0 -2.3223 0.5017 1.5157 H 0 0 0 0 0 0 -2.2123 -0.5997 2.8617 H 0 0 0 0 0 0 -4.1806 -5.3304 -0.8969 H 0 0 0 0 0 0 -5.6804 -5.1934 0.9085 H 0 0 0 0 0 0 -5.9144 -3.7299 1.8037 H 0 0 0 0 0 0 -7.2141 -2.0974 0.9419 H 0 0 0 0 0 0 -9.5385 -0.4468 -1.0728 H 0 0 0 0 0 0 -6.1072 -0.2072 0.8345 H 0 0 0 0 0 0 -11.2533 0.5453 0.7747 H 0 0 0 0 0 0 -12.2728 2.0534 2.4592 H 0 0 0 0 0 0 -10.8554 3.1609 4.1748 H 0 0 0 0 0 0 -8.3978 2.7596 4.2009 H 0 0 0 0 0 0 1.7609 -1.0722 1.1968 H 0 0 0 0 0 0 1.4768 -0.3160 -0.3502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03982907 > 2_R_32_4_1_3 > -5.22293 > 7.70181e-05 > 1 > 2_R_32_4_1_3 > 2_R_32_4_1_3 > ZINC03982907-5014 $$$$ ZINC03982909 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9960 -0.4259 1.8798 C 0 0 0 0 0 0 0.9460 0.6693 2.0067 C 0 0 0 0 0 0 0.9868 1.4306 2.9688 O 0 0 0 0 0 0 0.0171 0.7055 1.0358 N 0 0 0 0 0 0 -1.0720 1.6045 0.8717 C 0 0 0 0 0 0 -2.1384 1.1902 0.0472 C 0 0 0 0 0 0 -3.2413 2.0359 -0.1770 C 0 0 0 0 0 0 -3.2900 3.3211 0.4018 C 0 0 0 0 0 0 -2.2214 3.7389 1.2298 C 0 0 0 0 0 0 -1.1199 2.8919 1.4561 C 0 0 0 0 0 0 -4.4458 4.1087 0.1441 N 0 0 0 0 0 0 -4.5850 5.4505 0.1958 C 0 0 0 0 0 0 -3.6697 6.2073 0.5143 O 0 0 0 0 0 0 -5.9321 5.9029 -0.1490 C 0 0 0 0 0 0 -6.1970 7.0750 -0.7694 C 0 0 0 0 0 0 -5.3568 8.0896 -1.3329 C 0 0 0 0 0 0 -5.5541 9.4226 -1.5644 C 0 0 0 0 0 0 -4.3436 9.9171 -2.1273 C 0 0 0 0 0 0 -3.4848 8.8559 -2.1945 C 0 0 0 0 0 0 -4.1013 7.7378 -1.7229 O 0 0 0 0 0 0 -2.1135 8.7105 -2.6697 C 0 0 0 0 0 0 -1.3500 7.5704 -2.3275 C 0 0 0 0 0 0 -0.0259 7.4298 -2.7865 C 0 0 0 0 0 0 0.5492 8.4276 -3.5957 C 0 0 0 0 0 0 -0.2005 9.5661 -3.9432 C 0 0 0 0 0 0 -1.5235 9.7060 -3.4816 C 0 0 0 0 0 0 0.4985 10.7916 -4.9352 Cl 0 0 0 0 0 0 -7.0142 5.0547 0.2245 C 0 0 0 0 0 0 -7.8874 4.3378 0.4733 N 0 0 0 0 0 0 2.5348 -0.3344 0.9368 H 0 0 0 0 0 0 2.7201 -0.3514 2.6919 H 0 0 0 0 0 0 1.5313 -1.4104 1.9297 H 0 0 0 0 0 0 0.0770 -0.0352 0.3568 H 0 0 0 0 0 0 -2.1257 0.2142 -0.4152 H 0 0 0 0 0 0 -4.0461 1.6862 -0.8069 H 0 0 0 0 0 0 -2.2218 4.7054 1.7114 H 0 0 0 0 0 0 -0.3186 3.2570 2.0813 H 0 0 0 0 0 0 -5.2421 3.5866 -0.1867 H 0 0 0 0 0 0 -7.2475 7.2847 -0.9113 H 0 0 0 0 0 0 -6.4553 9.9780 -1.3497 H 0 0 0 0 0 0 -4.1190 10.9263 -2.4365 H 0 0 0 0 0 0 -1.7727 6.7981 -1.6975 H 0 0 0 0 0 0 0.5494 6.5571 -2.5135 H 0 0 0 0 0 0 1.5642 8.3228 -3.9482 H 0 0 0 0 0 0 -2.0806 10.5875 -3.7630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 3 0 0 0 M END > ZINC03982909 > 1.59248 > 7.35021e-05 > 1 > ZINC03982909-5015 $$$$ ZINC03983036 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7610 0.6016 -2.6460 C 0 0 0 0 0 0 0.7210 0.6926 -2.5852 N 0 0 0 0 0 0 1.4189 -0.4390 -2.2539 C 0 0 0 0 0 0 0.8264 -1.5061 -2.0845 O 0 0 0 0 0 0 2.8859 -0.3246 -2.1191 C 0 0 0 0 0 0 3.7098 -1.3262 -1.7092 C 0 0 0 0 0 0 3.3960 -2.6667 -1.1868 C 0 0 0 0 0 0 2.5114 -2.8594 -0.1044 C 0 0 0 0 0 0 2.2492 -4.1527 0.3873 C 0 0 0 0 0 0 2.8812 -5.2808 -0.1911 C 0 0 0 0 0 0 3.7765 -5.0810 -1.2598 C 0 0 0 0 0 0 4.0360 -3.7875 -1.7514 C 0 0 0 0 0 0 2.6837 -6.5793 0.2231 O 0 0 0 0 0 0 1.7713 -6.8108 1.2975 C 0 0 0 0 0 0 1.6860 -8.3105 1.5920 C 0 0 0 0 0 0 0.9609 -8.7025 2.5036 O 0 0 0 0 0 0 2.4290 -9.1027 0.8003 N 0 0 0 0 0 0 2.5839 -10.5158 0.7859 C 0 0 0 0 0 0 3.2980 -11.0708 -0.2983 C 0 0 0 0 0 0 3.5042 -12.4613 -0.3852 C 0 0 0 0 0 0 3.0005 -13.3122 0.6158 C 0 0 0 0 0 0 2.2927 -12.7692 1.7042 C 0 0 0 0 0 0 2.0854 -11.3788 1.7927 C 0 0 0 0 0 0 3.4853 0.9566 -2.4962 C 0 0 0 0 0 0 4.6942 1.1863 -2.5027 O 0 0 0 0 0 0 2.6484 1.9378 -2.8366 N 0 0 0 0 0 0 1.3004 1.9041 -2.8900 C 0 0 0 0 0 0 0.5259 3.3190 -3.3256 S 0 0 0 0 0 0 -1.2244 1.3416 -1.9912 H 0 0 0 0 0 0 -1.1142 0.7803 -3.6630 H 0 0 0 0 0 0 -1.1911 -0.3537 -2.3429 H 0 0 0 0 0 0 4.7704 -1.1156 -1.6736 H 0 0 0 0 0 0 2.0190 -2.0137 0.3522 H 0 0 0 0 0 0 1.5563 -4.2479 1.2090 H 0 0 0 0 0 0 4.2700 -5.9299 -1.7092 H 0 0 0 0 0 0 4.7274 -3.6613 -2.5719 H 0 0 0 0 0 0 2.1028 -6.2987 2.2020 H 0 0 0 0 0 0 0.7734 -6.4521 1.0405 H 0 0 0 0 0 0 2.9311 -8.5835 0.0944 H 0 0 0 0 0 0 3.6923 -10.4347 -1.0773 H 0 0 0 0 0 0 4.0492 -12.8754 -1.2210 H 0 0 0 0 0 0 3.1577 -14.3794 0.5507 H 0 0 0 0 0 0 1.9069 -13.4186 2.4765 H 0 0 0 0 0 0 1.5441 -11.0023 2.6470 H 0 0 0 0 0 0 3.0769 2.8185 -3.0764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC03983036 > -12.1731 > 0.000175395 > 1 > ZINC03983036-5016 $$$$ ZINC03983051 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.4928 -0.1976 9.7468 C 0 0 0 0 0 0 0.8807 0.9822 10.2542 C 0 0 0 0 0 0 0.2974 1.6115 9.1886 C 0 0 0 0 0 0 0.5103 0.8894 8.0534 O 0 0 0 0 0 0 1.2401 -0.2024 8.4052 C 0 0 0 0 0 0 -0.4417 2.8338 9.0903 C 0 0 0 0 0 0 -0.6419 3.7188 8.0901 C 0 0 0 0 0 0 -0.0048 3.6885 6.7603 C 0 0 0 0 0 0 1.0236 3.0725 6.4799 O 0 0 0 0 0 0 -0.6640 4.5082 5.9087 O 0 0 0 0 0 0 -0.2595 4.6468 4.6021 C 0 0 0 0 0 0 -0.2134 3.5486 3.7151 C 0 0 0 0 0 0 0.1791 3.7299 2.3746 C 0 0 0 0 0 0 0.5302 5.0141 1.8938 C 0 0 0 0 0 0 0.4580 6.1115 2.7812 C 0 0 0 0 0 0 0.0658 5.9302 4.1218 C 0 0 0 0 0 0 0.9588 5.2508 0.4408 C 0 0 1 0 0 0 0.1526 5.7925 -0.0560 H 0 0 0 0 0 0 2.1668 6.0713 0.3591 N 0 0 0 0 0 0 3.3514 5.3688 0.5506 C 0 0 0 0 0 0 3.5008 4.0367 0.2729 C 0 0 0 0 0 0 4.8180 3.5559 0.5661 C 0 0 0 0 0 0 5.6282 4.5504 1.0639 C 0 0 0 0 0 0 4.8042 6.0861 1.1773 S 0 0 0 0 0 0 7.0519 4.3775 1.4783 C 0 0 0 0 0 0 7.4086 2.8931 1.6721 C 0 0 0 0 0 0 6.8431 2.0231 0.5320 C 0 0 0 0 0 0 5.3092 2.1409 0.4017 C 0 0 0 0 0 0 2.3289 3.2910 -0.2816 C 0 0 0 0 0 0 2.3809 2.1389 -0.7092 O 0 0 0 0 0 0 1.1944 4.0131 -0.3227 N 0 0 0 0 0 0 2.0521 -0.9444 10.2912 H 0 0 0 0 0 0 0.8733 1.3325 11.2758 H 0 0 0 0 0 0 1.4925 -0.8669 7.5915 H 0 0 0 0 0 0 -0.9747 3.0611 10.0009 H 0 0 0 0 0 0 -1.3152 4.5429 8.2716 H 0 0 0 0 0 0 -0.4693 2.5593 4.0667 H 0 0 0 0 0 0 0.2114 2.8638 1.7309 H 0 0 0 0 0 0 0.7065 7.1039 2.4370 H 0 0 0 0 0 0 0.0186 6.7795 4.7874 H 0 0 0 0 0 0 2.1155 6.9924 0.7692 H 0 0 0 0 0 0 7.6955 4.8090 0.7109 H 0 0 0 0 0 0 7.2492 4.9329 2.3958 H 0 0 0 0 0 0 6.9850 2.5452 2.6154 H 0 0 0 0 0 0 8.4890 2.7722 1.7556 H 0 0 0 0 0 0 7.1282 0.9787 0.6621 H 0 0 0 0 0 0 7.2993 2.3495 -0.4036 H 0 0 0 0 0 0 4.8377 1.5123 1.1579 H 0 0 0 0 0 0 4.9993 1.7333 -0.5612 H 0 0 0 0 0 0 0.3995 3.5691 -0.7517 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 M END > ZINC03983051 > 17_R_19_31_14_18 > -5.64803 > 4.94384e-05 > 1 > 17_R_19_31_14_18 > 17_R_19_31_14_18 > ZINC03983051-5017 $$$$ ZINC03983070 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.5148 11.1278 5.9888 C 0 0 0 0 0 0 4.7979 9.9411 6.2946 O 0 0 0 0 0 0 3.7340 9.5987 5.4895 C 0 0 0 0 0 0 3.0235 8.4326 5.8364 C 0 0 0 0 0 0 1.9206 8.0038 5.0743 C 0 0 0 0 0 0 1.5104 8.7471 3.9457 C 0 0 0 0 0 0 2.2215 9.9131 3.5851 C 0 0 0 0 0 0 3.3234 10.3377 4.3521 C 0 0 0 0 0 0 0.3950 8.3156 3.1575 N 0 0 0 0 0 0 0.6836 7.5067 2.0915 C 0 0 0 0 0 0 1.8303 7.0748 1.9306 O 0 0 0 0 0 0 -0.4203 7.1706 1.1702 C 0 0 0 0 0 0 -0.2602 6.5569 -0.0317 C 0 0 0 0 0 0 0.9815 6.2153 -0.7501 C 0 0 0 0 0 0 1.2913 4.8979 -1.2290 C 0 0 0 0 0 0 0.6518 3.6368 -1.1860 C 0 0 0 0 0 0 1.2494 2.4968 -1.7633 C 0 0 0 0 0 0 2.5038 2.5949 -2.3964 C 0 0 0 0 0 0 3.1632 3.8370 -2.4556 C 0 0 0 0 0 0 2.5584 4.9678 -1.8795 C 0 0 0 0 0 0 2.9511 6.2883 -1.7931 N 0 0 0 0 0 0 3.8049 6.6971 -2.1412 H 0 0 0 0 0 0 2.0025 7.0573 -1.1321 C 0 0 0 0 0 0 2.2203 8.5012 -0.9779 C 0 0 0 0 0 0 1.3899 9.2598 -0.4735 O 0 0 0 0 0 0 3.4188 8.8955 -1.4504 O 0 0 0 0 0 0 3.7816 10.2604 -1.3469 C 0 0 0 0 0 0 -1.7707 7.5303 1.6019 C 0 0 0 0 0 0 -2.8018 7.2156 1.0074 O 0 0 0 0 0 0 -1.8696 8.2752 2.7048 N 0 0 0 0 0 0 -0.8738 8.7328 3.4944 C 0 0 0 0 0 0 -1.3149 9.7212 4.7686 S 0 0 0 0 0 0 6.3099 11.2663 6.7213 H 0 0 0 0 0 0 5.9806 11.0693 5.0042 H 0 0 0 0 0 0 4.8694 12.0061 6.0331 H 0 0 0 0 0 0 3.3306 7.8611 6.6998 H 0 0 0 0 0 0 1.3940 7.1055 5.3605 H 0 0 0 0 0 0 1.9231 10.4861 2.7192 H 0 0 0 0 0 0 3.8374 11.2351 4.0457 H 0 0 0 0 0 0 -1.1468 6.3547 -0.6170 H 0 0 0 0 0 0 -0.3070 3.5510 -0.6981 H 0 0 0 0 0 0 0.7440 1.5420 -1.7173 H 0 0 0 0 0 0 2.9583 1.7174 -2.8352 H 0 0 0 0 0 0 4.1240 3.9171 -2.9404 H 0 0 0 0 0 0 4.7747 10.4149 -1.7685 H 0 0 0 0 0 0 3.0777 10.8922 -1.8903 H 0 0 0 0 0 0 3.8007 10.5782 -0.3034 H 0 0 0 0 0 0 -2.8032 8.5495 2.9680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 M END > ZINC03983070 > 1.80186 > 0.000124859 > 1 > ZINC03983070-5018 $$$$ ZINC03983098 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9920 14.9860 -0.4069 C 0 0 0 0 0 0 -3.7852 14.0947 -1.6143 C 0 0 0 0 0 0 -3.6904 14.6567 -2.9029 C 0 0 0 0 0 0 -3.4953 13.8235 -4.0197 C 0 0 0 0 0 0 -3.4002 12.4287 -3.8527 C 0 0 0 0 0 0 -3.5082 11.8513 -2.5693 C 0 0 0 0 0 0 -3.6922 12.6973 -1.4484 C 0 0 0 0 0 0 -3.3827 10.4375 -2.4795 N 0 0 0 0 0 0 -3.7611 9.6100 -1.4891 C 0 0 0 0 0 0 -4.3416 9.9664 -0.4667 O 0 0 0 0 0 0 -3.4537 8.1287 -1.7060 C 0 0 0 0 0 0 -3.1121 7.3802 -0.3971 C 0 0 1 0 0 0 -3.7436 7.7092 0.4292 H 0 0 0 0 0 0 -3.3199 5.8767 -0.5228 C 0 0 0 0 0 0 -4.3709 5.3887 -0.9282 O 0 0 0 0 0 0 -2.2630 5.1465 -0.1668 N 0 0 0 0 0 0 -1.0944 5.7913 0.2113 C 0 0 0 0 0 0 -0.0158 5.1650 0.5600 N 0 0 0 0 0 0 -0.0307 3.7660 0.5788 C 0 0 0 0 0 0 -0.4640 3.0933 1.7423 C 0 0 0 0 0 0 -0.5007 1.6871 1.7819 C 0 0 0 0 0 0 -0.0953 0.9421 0.6595 C 0 0 0 0 0 0 0.3544 1.6042 -0.4983 C 0 0 0 0 0 0 0.3952 3.0138 -0.5443 C 0 0 0 0 0 0 0.8990 3.7040 -1.7997 C 0 0 0 0 0 0 -1.3863 7.5710 0.0891 S 0 0 0 0 0 0 -5.0496 15.0230 -0.1449 H 0 0 0 0 0 0 -3.4390 14.6057 0.4526 H 0 0 0 0 0 0 -3.6503 16.0025 -0.6036 H 0 0 0 0 0 0 -3.7647 15.7262 -3.0395 H 0 0 0 0 0 0 -3.4195 14.2558 -5.0067 H 0 0 0 0 0 0 -3.2516 11.8083 -4.7241 H 0 0 0 0 0 0 -3.7579 12.2933 -0.4492 H 0 0 0 0 0 0 -2.9921 9.9908 -3.2925 H 0 0 0 0 0 0 -2.6452 8.0059 -2.4271 H 0 0 0 0 0 0 -4.3442 7.6963 -2.1648 H 0 0 0 0 0 0 -2.2996 4.1395 -0.1973 H 0 0 0 0 0 0 -0.7714 3.6572 2.6115 H 0 0 0 0 0 0 -0.8359 1.1806 2.6754 H 0 0 0 0 0 0 -0.1202 -0.1377 0.6895 H 0 0 0 0 0 0 0.6738 1.0213 -1.3500 H 0 0 0 0 0 0 0.0855 4.2354 -2.2932 H 0 0 0 0 0 0 1.6790 4.4236 -1.5487 H 0 0 0 0 0 0 1.3187 2.9896 -2.5080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03983098 > 12_S_26_14_11_13 > -23.6433 > 0.000101926 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03983098-5019 $$$$ ZINC03983102 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6685 4.0251 7.4007 C 0 0 0 0 0 0 -1.6892 3.9778 6.2462 C 0 0 0 0 0 0 -0.5886 3.0978 6.2855 C 0 0 0 0 0 0 0.3197 3.0526 5.2104 C 0 0 0 0 0 0 0.1299 3.8777 4.0821 C 0 0 0 0 0 0 -0.9653 4.7692 4.0522 C 0 0 0 0 0 0 -1.8742 4.8141 5.1267 C 0 0 0 0 0 0 1.0408 3.8306 3.0284 N 0 0 0 0 0 0 0.6859 3.1428 1.9958 C 0 0 0 0 0 0 1.5432 3.0493 0.9192 N 0 0 0 0 0 0 1.1741 2.3243 -0.1379 C 0 0 0 0 0 0 1.8991 2.1375 -1.1108 O 0 0 0 0 0 0 -0.2255 1.7300 -0.0367 C 0 0 2 0 0 0 -0.8393 2.2575 -0.7683 H 0 0 0 0 0 0 -0.7985 2.1698 1.6143 S 0 0 0 0 0 0 -0.2335 0.2050 -0.2855 C 0 0 0 0 0 0 -1.6064 -0.3188 -0.7031 C 0 0 0 0 0 0 -2.2847 0.3253 -1.4988 O 0 0 0 0 0 0 -1.9756 -1.4971 -0.1710 N 0 0 0 0 0 0 -3.1854 -2.2252 -0.3561 C 0 0 0 0 0 0 -4.4030 -1.6046 -0.7314 C 0 0 0 0 0 0 -5.5790 -2.3639 -0.8755 C 0 0 0 0 0 0 -5.5547 -3.7492 -0.6387 C 0 0 0 0 0 0 -4.3552 -4.3747 -0.2525 C 0 0 0 0 0 0 -3.1713 -3.6207 -0.1056 C 0 0 0 0 0 0 -1.8938 -4.3301 0.3119 C 0 0 0 0 0 0 -7.0545 -1.5964 -1.3332 Cl 0 0 0 0 0 0 -3.0897 5.0246 7.5125 H 0 0 0 0 0 0 -3.4859 3.3244 7.2290 H 0 0 0 0 0 0 -2.1792 3.7605 8.3385 H 0 0 0 0 0 0 -0.4337 2.4560 7.1405 H 0 0 0 0 0 0 1.1639 2.3801 5.2541 H 0 0 0 0 0 0 -1.1139 5.4204 3.2031 H 0 0 0 0 0 0 -2.7115 5.4956 5.0870 H 0 0 0 0 0 0 2.4442 3.4980 0.9396 H 0 0 0 0 0 0 0.4499 -0.0474 -1.0978 H 0 0 0 0 0 0 0.1307 -0.3207 0.5974 H 0 0 0 0 0 0 -1.2821 -1.9578 0.3944 H 0 0 0 0 0 0 -4.4627 -0.5410 -0.9067 H 0 0 0 0 0 0 -6.4593 -4.3291 -0.7499 H 0 0 0 0 0 0 -4.3529 -5.4396 -0.0702 H 0 0 0 0 0 0 -1.5523 -3.9649 1.2806 H 0 0 0 0 0 0 -2.0464 -5.4065 0.3967 H 0 0 0 0 0 0 -1.1066 -4.1654 -0.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983102 > 13_R_15_11_16_14 > -25.0262 > 6.41761e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03983102-5020 $$$$ ZINC03983103 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2217 0.8344 0.2527 C 0 0 0 0 0 0 -0.5591 1.3475 1.4447 C 0 0 0 0 0 0 -1.6701 0.6270 1.9281 C 0 0 0 0 0 0 -2.3971 1.1064 3.0347 C 0 0 0 0 0 0 -2.0275 2.3153 3.6606 C 0 0 0 0 0 0 -0.9047 3.0272 3.1835 C 0 0 0 0 0 0 -0.1779 2.5486 2.0765 C 0 0 0 0 0 0 -2.7492 2.7747 4.7607 N 0 0 0 0 0 0 -3.6107 3.7075 4.5306 C 0 0 0 0 0 0 -4.3638 4.2038 5.5743 N 0 0 0 0 0 0 -5.2623 5.1577 5.3245 C 0 0 0 0 0 0 -6.0159 5.6117 6.1805 O 0 0 0 0 0 0 -5.2890 5.6347 3.8774 C 0 0 1 0 0 0 -4.8964 6.6525 3.8798 H 0 0 0 0 0 0 -4.1166 4.5713 3.0161 S 0 0 0 0 0 0 -6.7077 5.5768 3.2678 C 0 0 0 0 0 0 -6.8710 6.4992 2.0612 C 0 0 0 0 0 0 -6.3790 7.6242 2.0871 O 0 0 0 0 0 0 -7.5849 6.0066 1.0338 N 0 0 0 0 0 0 -7.8945 6.6143 -0.2164 C 0 0 0 0 0 0 -7.0944 7.6326 -0.7920 C 0 0 0 0 0 0 -7.4272 8.1832 -2.0435 C 0 0 0 0 0 0 -8.5573 7.7180 -2.7380 C 0 0 0 0 0 0 -9.3519 6.6982 -2.1832 C 0 0 0 0 0 0 -9.0252 6.1404 -0.9287 C 0 0 0 0 0 0 -9.9069 5.0411 -0.3597 C 0 0 0 0 0 0 -6.4452 9.4225 -2.7330 Cl 0 0 0 0 0 0 0.1742 -0.2533 0.1940 H 0 0 0 0 0 0 1.2715 1.1209 0.3230 H 0 0 0 0 0 0 -0.1866 1.2473 -0.6700 H 0 0 0 0 0 0 -1.9684 -0.2973 1.4553 H 0 0 0 0 0 0 -3.2423 0.5425 3.4017 H 0 0 0 0 0 0 -0.5981 3.9452 3.6635 H 0 0 0 0 0 0 0.6742 3.1074 1.7177 H 0 0 0 0 0 0 -4.2577 3.8352 6.5050 H 0 0 0 0 0 0 -6.9625 4.5490 3.0084 H 0 0 0 0 0 0 -7.4465 5.9010 4.0025 H 0 0 0 0 0 0 -8.0058 5.1053 1.1864 H 0 0 0 0 0 0 -6.2110 8.0038 -0.2946 H 0 0 0 0 0 0 -8.8099 8.1427 -3.6986 H 0 0 0 0 0 0 -10.2152 6.3482 -2.7305 H 0 0 0 0 0 0 -10.2878 5.3257 0.6217 H 0 0 0 0 0 0 -10.7655 4.8471 -1.0034 H 0 0 0 0 0 0 -9.3457 4.1114 -0.2641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983103 > 13_S_15_11_16_14 > -25.0262 > 5.79537e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03983103-5021 $$$$ ZINC03983104 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.4373 0.6650 0.2208 C 0 0 0 0 0 0 -0.4620 1.3270 1.2441 C 0 0 0 0 0 0 0.0954 2.0258 2.3329 C 0 0 0 0 0 0 -0.7428 2.6369 3.2851 C 0 0 0 0 0 0 -2.1468 2.5504 3.1679 C 0 0 0 0 0 0 -2.7014 1.8547 2.0664 C 0 0 0 0 0 0 -1.8624 1.2440 1.1146 C 0 0 0 0 0 0 -2.9240 3.2110 4.1590 N 0 0 0 0 0 0 -4.2191 3.0416 4.4798 C 0 0 0 0 0 0 -4.9640 2.2152 3.9589 O 0 0 0 0 0 0 -4.7524 3.9405 5.5946 C 0 0 0 0 0 0 -6.2157 4.3842 5.3672 C 0 0 1 0 0 0 -6.8187 3.5771 4.9491 H 0 0 0 0 0 0 -6.8984 4.8032 6.6625 C 0 0 0 0 0 0 -6.9169 4.0865 7.6590 O 0 0 0 0 0 0 -7.4597 6.0116 6.6196 N 0 0 0 0 0 0 -7.3293 6.7754 5.4686 C 0 0 0 0 0 0 -7.8329 7.9614 5.3382 N 0 0 0 0 0 0 -8.5576 8.5005 6.4038 C 0 0 0 0 0 0 -9.9395 8.2431 6.5302 C 0 0 0 0 0 0 -10.6649 8.7784 7.6118 C 0 0 0 0 0 0 -10.0159 9.5823 8.5709 C 0 0 0 0 0 0 -8.6395 9.8560 8.4363 C 0 0 0 0 0 0 -7.9144 9.3204 7.3547 C 0 0 0 0 0 0 -10.7974 10.1625 9.7313 C 0 0 0 0 0 0 -6.3514 5.8202 4.2854 S 0 0 0 0 0 0 1.3874 1.1931 0.1353 H 0 0 0 0 0 0 -0.0326 0.6581 -0.7631 H 0 0 0 0 0 0 0.6414 -0.3659 0.5112 H 0 0 0 0 0 0 1.1680 2.0954 2.4431 H 0 0 0 0 0 0 -0.2921 3.1669 4.1111 H 0 0 0 0 0 0 -3.7690 1.7802 1.9245 H 0 0 0 0 0 0 -2.3035 0.7127 0.2836 H 0 0 0 0 0 0 -2.4198 3.8720 4.7266 H 0 0 0 0 0 0 -4.6736 3.3621 6.5164 H 0 0 0 0 0 0 -4.1134 4.8143 5.7244 H 0 0 0 0 0 0 -7.9521 6.3772 7.4197 H 0 0 0 0 0 0 -10.4479 7.6334 5.7970 H 0 0 0 0 0 0 -11.7221 8.5727 7.6976 H 0 0 0 0 0 0 -8.1348 10.4817 9.1582 H 0 0 0 0 0 0 -6.8611 9.5412 7.2571 H 0 0 0 0 0 0 -11.2083 11.1348 9.4585 H 0 0 0 0 0 0 -11.6224 9.5072 10.0122 H 0 0 0 0 0 0 -10.1589 10.2920 10.6057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03983104 > 12_S_26_14_11_13 > -22.5969 > 8.40739e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03983104-5022 $$$$ ZINC03983105 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1652 10.6277 -2.7398 C 0 0 0 0 0 0 0.4800 9.1672 -2.4903 C 0 0 0 0 0 0 1.0107 8.7594 -1.2506 C 0 0 0 0 0 0 1.3056 7.4026 -1.0158 C 0 0 0 0 0 0 1.0662 6.4339 -2.0203 C 0 0 0 0 0 0 0.5473 6.8529 -3.2643 C 0 0 0 0 0 0 0.2525 8.2098 -3.4982 C 0 0 0 0 0 0 1.3550 5.0496 -1.8694 N 0 0 0 0 0 0 1.5311 4.3334 -0.7446 C 0 0 0 0 0 0 1.4585 4.7910 0.3930 O 0 0 0 0 0 0 1.8300 2.8476 -0.9369 C 0 0 0 0 0 0 1.0251 1.9469 0.0272 C 0 0 2 0 0 0 0.9177 2.4079 1.0101 H 0 0 0 0 0 0 1.6956 0.5985 0.2553 C 0 0 0 0 0 0 2.8669 0.4960 0.6080 O 0 0 0 0 0 0 0.9049 -0.4508 0.0299 N 0 0 0 0 0 0 -0.3869 -0.2360 -0.4286 C 0 0 0 0 0 0 -1.2226 -1.1921 -0.6829 N 0 0 0 0 0 0 -0.8124 -2.5110 -0.4741 C 0 0 0 0 0 0 -0.2592 -3.2572 -1.5360 C 0 0 0 0 0 0 0.1658 -4.5830 -1.3258 C 0 0 0 0 0 0 0.0334 -5.1757 -0.0536 C 0 0 0 0 0 0 -0.5360 -4.4383 1.0044 C 0 0 0 0 0 0 -0.9611 -3.1127 0.7938 C 0 0 0 0 0 0 0.4858 -6.6036 0.1717 C 0 0 0 0 0 0 -0.6180 1.5491 -0.5993 S 0 0 0 0 0 0 1.0410 11.1380 -3.1411 H 0 0 0 0 0 0 -0.6527 10.7347 -3.4528 H 0 0 0 0 0 0 -0.1289 11.1252 -1.8151 H 0 0 0 0 0 0 1.1979 9.4842 -0.4716 H 0 0 0 0 0 0 1.7229 7.1319 -0.0576 H 0 0 0 0 0 0 0.3628 6.1372 -4.0518 H 0 0 0 0 0 0 -0.1489 8.5116 -4.4548 H 0 0 0 0 0 0 1.3828 4.5234 -2.7270 H 0 0 0 0 0 0 2.9000 2.7289 -0.7593 H 0 0 0 0 0 0 1.6571 2.5440 -1.9695 H 0 0 0 0 0 0 1.2465 -1.3892 0.1677 H 0 0 0 0 0 0 -0.1589 -2.8141 -2.5163 H 0 0 0 0 0 0 0.5888 -5.1433 -2.1471 H 0 0 0 0 0 0 -0.6545 -4.8867 1.9803 H 0 0 0 0 0 0 -1.4022 -2.5583 1.6099 H 0 0 0 0 0 0 -0.3349 -7.2932 -0.0268 H 0 0 0 0 0 0 1.3161 -6.8584 -0.4875 H 0 0 0 0 0 0 0.8166 -6.7499 1.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03983105 > 12_R_26_14_11_13 > -22.598 > 8.99786e-05 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC03983105-5023 $$$$ ZINC03983106 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.2820 5.7900 -3.9082 C 0 0 0 0 0 0 4.8324 5.4018 -3.6793 C 0 0 0 0 0 0 4.0769 6.0904 -2.7074 C 0 0 0 0 0 0 2.7316 5.7492 -2.4766 C 0 0 0 0 0 0 2.1287 4.7083 -3.2100 C 0 0 0 0 0 0 2.8772 4.0309 -4.1963 C 0 0 0 0 0 0 4.2269 4.3670 -4.4315 C 0 0 0 0 0 0 5.0069 3.6137 -5.4941 C 0 0 0 0 0 0 0.7967 4.3643 -2.9657 N 0 0 0 0 0 0 0.5493 3.3513 -2.1976 C 0 0 0 0 0 0 1.5391 2.5969 -1.5842 N 0 0 0 0 0 0 1.1859 1.5765 -0.8025 C 0 0 0 0 0 0 1.9936 0.8916 -0.1817 O 0 0 0 0 0 0 -0.3161 1.3335 -0.7328 C 0 0 2 0 0 0 -0.5003 0.3910 -1.2503 H 0 0 0 0 0 0 -1.0486 2.6678 -1.6990 S 0 0 0 0 0 0 -0.8376 1.2934 0.7215 C 0 0 0 0 0 0 -2.1433 0.5124 0.8589 C 0 0 0 0 0 0 -2.2674 -0.5615 0.2758 O 0 0 0 0 0 0 -3.0923 1.0803 1.6244 N 0 0 0 0 0 0 -4.3961 0.6081 1.9403 C 0 0 0 0 0 0 -5.3263 1.5547 2.4222 C 0 0 0 0 0 0 -6.6320 1.1612 2.7742 C 0 0 0 0 0 0 -7.0183 -0.1867 2.6552 C 0 0 0 0 0 0 -6.0952 -1.1404 2.1876 C 0 0 0 0 0 0 -4.7891 -0.7487 1.8350 C 0 0 0 0 0 0 6.9390 4.9394 -3.7257 H 0 0 0 0 0 0 6.4284 6.1289 -4.9339 H 0 0 0 0 0 0 6.5885 6.5975 -3.2429 H 0 0 0 0 0 0 4.5239 6.8890 -2.1333 H 0 0 0 0 0 0 2.1639 6.2884 -1.7321 H 0 0 0 0 0 0 2.4090 3.2465 -4.7737 H 0 0 0 0 0 0 5.8685 3.1125 -5.0527 H 0 0 0 0 0 0 4.3914 2.8555 -5.9787 H 0 0 0 0 0 0 5.3601 4.2987 -6.2650 H 0 0 0 0 0 0 2.5109 2.8333 -1.7125 H 0 0 0 0 0 0 -0.1154 0.7917 1.3675 H 0 0 0 0 0 0 -0.9437 2.3057 1.1121 H 0 0 0 0 0 0 -2.8688 1.9928 1.9859 H 0 0 0 0 0 0 -5.0513 2.5946 2.5204 H 0 0 0 0 0 0 -7.3386 1.8942 3.1356 H 0 0 0 0 0 0 -8.0200 -0.4901 2.9245 H 0 0 0 0 0 0 -6.3859 -2.1772 2.0999 H 0 0 0 0 0 0 -4.1044 -1.5104 1.4930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983106 > 14_R_16_12_17_15 > -22.4694 > 0.000160162 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03983106-5024 $$$$ ZINC03983108 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.5442 1.5869 -1.3267 C 0 0 0 0 0 0 6.3086 2.1114 -0.6176 C 0 0 0 0 0 0 5.9018 1.5160 0.5947 C 0 0 0 0 0 0 4.7613 1.9850 1.2719 C 0 0 0 0 0 0 4.0090 3.0505 0.7384 C 0 0 0 0 0 0 4.4244 3.6594 -0.4645 C 0 0 0 0 0 0 5.5665 3.1932 -1.1489 C 0 0 0 0 0 0 5.9846 3.8666 -2.4438 C 0 0 0 0 0 0 2.8666 3.5037 1.4027 N 0 0 0 0 0 0 1.7181 3.0138 1.0595 C 0 0 0 0 0 0 1.5612 2.0617 0.0632 N 0 0 0 0 0 0 0.3352 1.6277 -0.2255 C 0 0 0 0 0 0 0.0869 0.8611 -1.1549 O 0 0 0 0 0 0 -0.7645 2.1830 0.6759 C 0 0 1 0 0 0 -1.1225 1.3835 1.3269 H 0 0 0 0 0 0 0.0753 3.3995 1.7079 S 0 0 0 0 0 0 -1.9171 2.7997 -0.1456 C 0 0 0 0 0 0 -3.0328 1.7892 -0.4088 C 0 0 0 0 0 0 -4.0654 1.8592 0.2519 O 0 0 0 0 0 0 -2.7916 0.8709 -1.3603 N 0 0 0 0 0 0 -3.6271 -0.1759 -1.8316 C 0 0 0 0 0 0 -2.9993 -1.2526 -2.4936 C 0 0 0 0 0 0 -3.7626 -2.3193 -3.0063 C 0 0 0 0 0 0 -5.1633 -2.3140 -2.8681 C 0 0 0 0 0 0 -5.7992 -1.2384 -2.2199 C 0 0 0 0 0 0 -5.0374 -0.1707 -1.7065 C 0 0 0 0 0 0 7.2923 1.2414 -2.3294 H 0 0 0 0 0 0 8.2982 2.3700 -1.4077 H 0 0 0 0 0 0 7.9887 0.7504 -0.7871 H 0 0 0 0 0 0 6.4654 0.6967 1.0169 H 0 0 0 0 0 0 4.4647 1.5227 2.2025 H 0 0 0 0 0 0 3.8593 4.4903 -0.8623 H 0 0 0 0 0 0 5.9810 3.1508 -3.2659 H 0 0 0 0 0 0 5.3092 4.6812 -2.7064 H 0 0 0 0 0 0 6.9877 4.2831 -2.3499 H 0 0 0 0 0 0 2.3620 1.7428 -0.4606 H 0 0 0 0 0 0 -2.3545 3.6341 0.4039 H 0 0 0 0 0 0 -1.5667 3.2168 -1.0910 H 0 0 0 0 0 0 -1.8402 0.8567 -1.7114 H 0 0 0 0 0 0 -1.9245 -1.2719 -2.6071 H 0 0 0 0 0 0 -3.2724 -3.1422 -3.5059 H 0 0 0 0 0 0 -5.7500 -3.1321 -3.2608 H 0 0 0 0 0 0 -6.8744 -1.2282 -2.1164 H 0 0 0 0 0 0 -5.5558 0.6454 -1.2253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983108 > 14_S_16_12_17_15 > -26.5911 > 6.96066e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03983108-5025 $$$$ ZINC03983112 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9428 -0.3754 -1.2426 C 0 0 0 0 0 0 -0.3626 -0.9703 0.0286 C 0 0 0 0 0 0 -0.4031 -2.3680 0.2177 C 0 0 0 0 0 0 0.1162 -2.9437 1.3923 C 0 0 0 0 0 0 0.6746 -2.1229 2.3889 C 0 0 0 0 0 0 0.7203 -0.7282 2.2062 C 0 0 0 0 0 0 0.2176 -0.1429 1.0232 C 0 0 0 0 0 0 0.2714 1.2432 0.8709 N 0 0 0 0 0 0 1.3444 1.7141 0.3303 C 0 0 0 0 0 0 1.4739 3.0768 0.1608 N 0 0 0 0 0 0 2.5889 3.5539 -0.3945 C 0 0 0 0 0 0 2.8131 4.7534 -0.5274 O 0 0 0 0 0 0 3.5765 2.4838 -0.8439 C 0 0 2 0 0 0 3.5766 2.5026 -1.9346 H 0 0 0 0 0 0 2.8532 0.9258 -0.2996 S 0 0 0 0 0 0 4.9936 2.7165 -0.2733 C 0 0 0 0 0 0 6.0814 2.0240 -1.0920 C 0 0 0 0 0 0 6.0238 2.0464 -2.3186 O 0 0 0 0 0 0 7.0686 1.4412 -0.3893 N 0 0 0 0 0 0 8.2000 0.7173 -0.8626 C 0 0 0 0 0 0 8.2188 0.0610 -2.1185 C 0 0 0 0 0 0 9.3519 -0.6649 -2.5302 C 0 0 0 0 0 0 10.4753 -0.7507 -1.6897 C 0 0 0 0 0 0 10.4637 -0.1148 -0.4349 C 0 0 0 0 0 0 9.3315 0.6152 -0.0142 C 0 0 0 0 0 0 9.3550 1.2901 1.3472 C 0 0 0 0 0 0 9.3620 -1.4587 -4.0616 Cl 0 0 0 0 0 0 -0.1470 0.0303 -1.8671 H 0 0 0 0 0 0 -1.4829 -1.1231 -1.8234 H 0 0 0 0 0 0 -1.6388 0.4288 -1.0029 H 0 0 0 0 0 0 -0.8371 -3.0074 -0.5372 H 0 0 0 0 0 0 0.0794 -4.0145 1.5310 H 0 0 0 0 0 0 1.0652 -2.5620 3.2951 H 0 0 0 0 0 0 1.1454 -0.1058 2.9800 H 0 0 0 0 0 0 0.7520 3.7043 0.4747 H 0 0 0 0 0 0 5.2340 3.7808 -0.2844 H 0 0 0 0 0 0 5.0337 2.4033 0.7702 H 0 0 0 0 0 0 7.0363 1.5795 0.6071 H 0 0 0 0 0 0 7.3689 0.0924 -2.7835 H 0 0 0 0 0 0 11.3433 -1.3090 -2.0087 H 0 0 0 0 0 0 11.3330 -0.1929 0.2018 H 0 0 0 0 0 0 8.5949 0.8608 2.0003 H 0 0 0 0 0 0 10.3221 1.1664 1.8356 H 0 0 0 0 0 0 9.1704 2.3602 1.2470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983112 > 13_R_15_11_16_14 > -27.5798 > 0.00015907 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03983112-5026 $$$$ ZINC03983113 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5707 -1.0620 1.6688 C 0 0 0 0 0 0 -1.9692 0.3160 1.8831 C 0 0 0 0 0 0 -1.1572 0.5464 3.0137 C 0 0 0 0 0 0 -0.5773 1.8106 3.2291 C 0 0 0 0 0 0 -0.8017 2.8517 2.3102 C 0 0 0 0 0 0 -1.6123 2.6297 1.1813 C 0 0 0 0 0 0 -2.2127 1.3696 0.9659 C 0 0 0 0 0 0 -3.0077 1.1762 -0.1645 N 0 0 0 0 0 0 -4.2611 1.4525 -0.0317 C 0 0 0 0 0 0 -5.1053 1.2990 -1.1115 N 0 0 0 0 0 0 -6.3984 1.5919 -0.9652 C 0 0 0 0 0 0 -7.2070 1.5423 -1.8874 O 0 0 0 0 0 0 -6.7941 2.0084 0.4463 C 0 0 1 0 0 0 -7.4076 1.1997 0.8460 H 0 0 0 0 0 0 -5.2460 2.0595 1.3670 S 0 0 0 0 0 0 -7.5486 3.3567 0.4704 C 0 0 0 0 0 0 -8.4003 3.5351 1.7258 C 0 0 0 0 0 0 -9.0518 2.5870 2.1560 O 0 0 0 0 0 0 -8.3945 4.7628 2.2740 N 0 0 0 0 0 0 -9.0690 5.2284 3.4386 C 0 0 0 0 0 0 -9.4583 4.3667 4.4942 C 0 0 0 0 0 0 -10.0989 4.8792 5.6377 C 0 0 0 0 0 0 -10.3504 6.2580 5.7438 C 0 0 0 0 0 0 -9.9566 7.1255 4.7086 C 0 0 0 0 0 0 -9.3137 6.6199 3.5585 C 0 0 0 0 0 0 -8.9035 7.5863 2.4597 C 0 0 0 0 0 0 -10.5681 3.8194 6.9153 Cl 0 0 0 0 0 0 -3.6517 -1.0272 1.8035 H 0 0 0 0 0 0 -2.1639 -1.7893 2.3713 H 0 0 0 0 0 0 -2.3589 -1.4167 0.6598 H 0 0 0 0 0 0 -0.9712 -0.2481 3.7217 H 0 0 0 0 0 0 0.0453 1.9787 4.0960 H 0 0 0 0 0 0 -0.3500 3.8199 2.4689 H 0 0 0 0 0 0 -1.7736 3.4336 0.4781 H 0 0 0 0 0 0 -4.7490 0.9968 -2.0031 H 0 0 0 0 0 0 -6.8453 4.1820 0.3574 H 0 0 0 0 0 0 -8.2349 3.4195 -0.3756 H 0 0 0 0 0 0 -7.8879 5.4669 1.7637 H 0 0 0 0 0 0 -9.2678 3.3048 4.4542 H 0 0 0 0 0 0 -10.8421 6.6482 6.6230 H 0 0 0 0 0 0 -10.1533 8.1833 4.8061 H 0 0 0 0 0 0 -9.3549 7.2991 1.5094 H 0 0 0 0 0 0 -9.2261 8.6035 2.6841 H 0 0 0 0 0 0 -7.8194 7.5984 2.3458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983113 > 13_S_15_11_16_14 > -27.5798 > 9.55033e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03983113-5027 $$$$ ZINC03983114 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0752 -11.5425 -3.2558 C 0 0 0 0 0 0 0.3884 -10.0885 -3.6125 C 0 0 0 0 0 0 0.4592 -9.3389 -2.4086 O 0 0 0 0 0 0 0.7449 -7.9937 -2.4900 C 0 0 0 0 0 0 0.8247 -7.2847 -1.2764 C 0 0 0 0 0 0 1.1118 -5.9067 -1.2588 C 0 0 0 0 0 0 1.3335 -5.2089 -2.4693 C 0 0 0 0 0 0 1.2421 -5.9134 -3.6878 C 0 0 0 0 0 0 0.9553 -7.2922 -3.7020 C 0 0 0 0 0 0 1.6062 -3.8151 -2.5394 N 0 0 0 0 0 0 2.0698 -2.9907 -1.5831 C 0 0 0 0 0 0 2.3820 -3.3470 -0.4498 O 0 0 0 0 0 0 2.2313 -1.5257 -1.9872 C 0 0 0 0 0 0 1.9563 -0.5404 -0.8279 C 0 0 1 0 0 0 2.3546 -0.9119 0.1171 H 0 0 0 0 0 0 2.6041 0.8181 -1.0611 C 0 0 0 0 0 0 3.7938 0.9414 -1.3379 O 0 0 0 0 0 0 1.7675 1.8498 -0.9501 N 0 0 0 0 0 0 0.4241 1.6051 -0.7056 C 0 0 0 0 0 0 -0.4626 2.5427 -0.5957 N 0 0 0 0 0 0 -0.0461 3.8739 -0.7066 C 0 0 0 0 0 0 0.4129 4.5544 0.4425 C 0 0 0 0 0 0 0.8495 5.8893 0.3548 C 0 0 0 0 0 0 0.8218 6.5572 -0.8830 C 0 0 0 0 0 0 0.3497 5.8921 -2.0301 C 0 0 0 0 0 0 -0.0910 4.5542 -1.9489 C 0 0 0 0 0 0 -0.6105 3.8639 -3.1979 C 0 0 0 0 0 0 0.2016 -0.1864 -0.6109 S 0 0 0 0 0 0 0.8503 -11.9614 -2.6138 H 0 0 0 0 0 0 -0.8747 -11.6177 -2.7262 H 0 0 0 0 0 0 0.0105 -12.1601 -4.1516 H 0 0 0 0 0 0 -0.3946 -9.6934 -4.2617 H 0 0 0 0 0 0 1.3373 -10.0386 -4.1489 H 0 0 0 0 0 0 0.6611 -7.8060 -0.3447 H 0 0 0 0 0 0 1.1489 -5.4073 -0.3024 H 0 0 0 0 0 0 1.3983 -5.4054 -4.6279 H 0 0 0 0 0 0 0.9017 -7.7895 -4.6579 H 0 0 0 0 0 0 1.4723 -3.3960 -3.4450 H 0 0 0 0 0 0 1.5904 -1.2890 -2.8369 H 0 0 0 0 0 0 3.2592 -1.4172 -2.3368 H 0 0 0 0 0 0 2.0973 2.7950 -1.0693 H 0 0 0 0 0 0 0.4317 4.0513 1.3988 H 0 0 0 0 0 0 1.2012 6.4015 1.2385 H 0 0 0 0 0 0 1.1540 7.5832 -0.9513 H 0 0 0 0 0 0 0.3226 6.4191 -2.9729 H 0 0 0 0 0 0 -1.5907 3.4256 -3.0079 H 0 0 0 0 0 0 -0.7120 4.5627 -4.0284 H 0 0 0 0 0 0 0.0696 3.0688 -3.5027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03983114 > 14_S_28_16_13_15 > -26.441 > 0.000120433 > 1 > 14_S_28_16_13_15 > 14_S_28_16_13_15 > ZINC03983114-5028 $$$$ ZINC03983116 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -14.7252 -4.1748 -1.5605 C 0 0 0 0 0 0 -13.3906 -3.5232 -1.9265 C 0 0 0 0 0 0 -12.8321 -2.9583 -0.7496 O 0 0 0 0 0 0 -11.6129 -2.3234 -0.8422 C 0 0 0 0 0 0 -11.0806 -1.7896 0.3467 C 0 0 0 0 0 0 -9.8404 -1.1236 0.3513 C 0 0 0 0 0 0 -9.1007 -0.9854 -0.8466 C 0 0 0 0 0 0 -9.6368 -1.5079 -2.0419 C 0 0 0 0 0 0 -10.8776 -2.1744 -2.0432 C 0 0 0 0 0 0 -7.8522 -0.3099 -0.9317 N 0 0 0 0 0 0 -6.9686 -0.0309 0.0432 C 0 0 0 0 0 0 -7.1108 -0.3432 1.2225 O 0 0 0 0 0 0 -5.7079 0.7162 -0.3885 C 0 0 0 0 0 0 -4.4245 0.1444 0.2553 C 0 0 2 0 0 0 -4.5986 -0.1676 1.2860 H 0 0 0 0 0 0 -3.2953 1.1656 0.2999 C 0 0 0 0 0 0 -3.4372 2.2841 0.7852 O 0 0 0 0 0 0 -2.1524 0.7410 -0.2388 N 0 0 0 0 0 0 -2.1070 -0.5183 -0.8190 C 0 0 0 0 0 0 -1.0429 -1.0129 -1.3671 N 0 0 0 0 0 0 0.1238 -0.2406 -1.3792 C 0 0 0 0 0 0 0.3618 0.6336 -2.4622 C 0 0 0 0 0 0 1.5202 1.4321 -2.4939 C 0 0 0 0 0 0 2.4548 1.3554 -1.4452 C 0 0 0 0 0 0 2.2341 0.4739 -0.3703 C 0 0 0 0 0 0 1.0759 -0.3309 -0.3330 C 0 0 0 0 0 0 0.8699 -1.2851 0.8306 C 0 0 0 0 0 0 -3.7499 -1.2554 -0.6590 S 0 0 0 0 0 0 -14.5846 -4.9576 -0.8149 H 0 0 0 0 0 0 -15.4170 -3.4402 -1.1480 H 0 0 0 0 0 0 -15.1943 -4.6244 -2.4356 H 0 0 0 0 0 0 -13.5541 -2.7505 -2.6793 H 0 0 0 0 0 0 -12.7185 -4.2740 -2.3450 H 0 0 0 0 0 0 -11.6333 -1.8911 1.2690 H 0 0 0 0 0 0 -9.4831 -0.7212 1.2872 H 0 0 0 0 0 0 -9.0985 -1.4104 -2.9730 H 0 0 0 0 0 0 -11.2440 -2.5627 -2.9806 H 0 0 0 0 0 0 -7.5684 -0.0480 -1.8614 H 0 0 0 0 0 0 -5.8517 1.7542 -0.0844 H 0 0 0 0 0 0 -5.6120 0.7270 -1.4744 H 0 0 0 0 0 0 -1.3352 1.3315 -0.2432 H 0 0 0 0 0 0 -0.3474 0.6946 -3.2751 H 0 0 0 0 0 0 1.6934 2.1000 -3.3251 H 0 0 0 0 0 0 3.3461 1.9657 -1.4692 H 0 0 0 0 0 0 2.9643 0.4155 0.4239 H 0 0 0 0 0 0 0.6454 -2.2874 0.4643 H 0 0 0 0 0 0 1.7599 -1.3504 1.4566 H 0 0 0 0 0 0 0.0398 -0.9518 1.4531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03983116 > 14_R_28_16_13_15 > -26.5166 > 8.79156e-05 > 1 > 14_R_28_16_13_15 > 14_R_28_16_13_15 > ZINC03983116-5029 $$$$ ZINC03983118 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0427 1.5755 8.2424 C 0 0 0 0 0 0 0.4059 1.2588 6.8064 C 0 0 0 0 0 0 0.3192 -0.0651 6.3298 C 0 0 0 0 0 0 0.6614 -0.3604 4.9964 C 0 0 0 0 0 0 1.0849 0.6672 4.1266 C 0 0 0 0 0 0 1.1884 1.9882 4.6111 C 0 0 0 0 0 0 0.8464 2.2838 5.9446 C 0 0 0 0 0 0 1.4138 0.3790 2.7999 N 0 0 0 0 0 0 0.4705 0.3858 1.9127 C 0 0 0 0 0 0 -0.8538 0.6786 2.2056 N 0 0 0 0 0 0 -1.7526 0.6709 1.2209 C 0 0 0 0 0 0 -2.9315 0.9720 1.3821 O 0 0 0 0 0 0 -1.1902 0.2659 -0.1351 C 0 0 2 0 0 0 -1.6195 -0.7078 -0.3765 H 0 0 0 0 0 0 0.5807 0.0617 0.1374 S 0 0 0 0 0 0 -1.5071 1.3020 -1.2338 C 0 0 0 0 0 0 -1.3945 0.6992 -2.6304 C 0 0 0 0 0 0 -2.0319 -0.3140 -2.9067 O 0 0 0 0 0 0 -0.5877 1.3347 -3.4940 N 0 0 0 0 0 0 -0.2347 0.8753 -4.7869 C 0 0 0 0 0 0 -1.1723 0.8632 -5.8531 C 0 0 0 0 0 0 -0.7651 0.4299 -7.1318 C 0 0 0 0 0 0 0.5636 0.0302 -7.3599 C 0 0 0 0 0 0 1.4981 0.0635 -6.3098 C 0 0 0 0 0 0 1.1077 0.4886 -5.0235 C 0 0 0 0 0 0 2.1353 0.5022 -3.9040 C 0 0 0 0 0 0 -2.6109 1.3137 -5.6608 C 0 0 0 0 0 0 0.9206 1.4795 8.8817 H 0 0 0 0 0 0 -0.3390 2.5929 8.3330 H 0 0 0 0 0 0 -0.7259 0.8947 8.6094 H 0 0 0 0 0 0 -0.0047 -0.8608 6.9851 H 0 0 0 0 0 0 0.5974 -1.3796 4.6430 H 0 0 0 0 0 0 1.5306 2.7800 3.9604 H 0 0 0 0 0 0 0.9290 3.2997 6.3030 H 0 0 0 0 0 0 -1.1265 0.9170 3.1464 H 0 0 0 0 0 0 -2.5339 1.6571 -1.1330 H 0 0 0 0 0 0 -0.8680 2.1790 -1.1297 H 0 0 0 0 0 0 -0.0461 2.1042 -3.1373 H 0 0 0 0 0 0 -1.4722 0.4049 -7.9482 H 0 0 0 0 0 0 0.8665 -0.3008 -8.3428 H 0 0 0 0 0 0 2.5160 -0.2449 -6.4988 H 0 0 0 0 0 0 1.7974 -0.1163 -3.0717 H 0 0 0 0 0 0 3.0958 0.1109 -4.2398 H 0 0 0 0 0 0 2.2938 1.5178 -3.5419 H 0 0 0 0 0 0 -2.6625 2.2118 -5.0458 H 0 0 0 0 0 0 -3.0857 1.5394 -6.6155 H 0 0 0 0 0 0 -3.1888 0.5271 -5.1753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03983118 > 13_R_15_11_16_14 > -25.7179 > 9.49367e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03983118-5030 $$$$ ZINC03983156 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5312 1.0837 -0.4425 C 0 0 0 0 0 0 -1.2137 1.8343 -0.3734 C 0 0 0 0 0 0 -0.0882 1.3199 -1.0502 C 0 0 0 0 0 0 1.1441 1.9970 -1.0017 C 0 0 0 0 0 0 1.2679 3.1934 -0.2649 C 0 0 0 0 0 0 0.1390 3.7174 0.3984 C 0 0 0 0 0 0 -1.0998 3.0436 0.3533 C 0 0 0 0 0 0 -2.2937 3.6314 1.0839 C 0 0 0 0 0 0 2.4829 3.8739 -0.2157 N 0 0 0 0 0 0 3.3260 3.4677 0.6725 C 0 0 0 0 0 0 4.5467 4.1001 0.7849 N 0 0 0 0 0 0 5.4063 3.6817 1.7151 C 0 0 0 0 0 0 6.4877 4.2241 1.9235 O 0 0 0 0 0 0 4.9313 2.4743 2.5145 C 0 0 2 0 0 0 5.5663 1.6381 2.2184 H 0 0 0 0 0 0 3.2576 2.1573 1.9272 S 0 0 0 0 0 0 4.9929 2.7197 4.0389 C 0 0 0 0 0 0 5.0432 1.4229 4.8448 C 0 0 0 0 0 0 5.7573 0.4999 4.4617 O 0 0 0 0 0 0 4.2962 1.3930 5.9630 N 0 0 0 0 0 0 4.1246 0.3366 6.8990 C 0 0 0 0 0 0 3.6311 0.6783 8.1770 C 0 0 0 0 0 0 3.4170 -0.3170 9.1504 C 0 0 0 0 0 0 3.6860 -1.6652 8.8520 C 0 0 0 0 0 0 4.1658 -2.0180 7.5776 C 0 0 0 0 0 0 4.3810 -1.0248 6.6023 C 0 0 0 0 0 0 3.4216 -2.8823 10.0445 Cl 0 0 0 0 0 0 -2.8616 0.7993 0.5566 H 0 0 0 0 0 0 -3.3007 1.7056 -0.9001 H 0 0 0 0 0 0 -2.4406 0.1736 -1.0359 H 0 0 0 0 0 0 -0.1627 0.4021 -1.6150 H 0 0 0 0 0 0 1.9950 1.5928 -1.5305 H 0 0 0 0 0 0 0.2290 4.6440 0.9463 H 0 0 0 0 0 0 -3.1021 3.8431 0.3840 H 0 0 0 0 0 0 -2.6599 2.9353 1.8386 H 0 0 0 0 0 0 -2.0344 4.5636 1.5860 H 0 0 0 0 0 0 4.7765 4.8814 0.1932 H 0 0 0 0 0 0 5.8975 3.2736 4.2948 H 0 0 0 0 0 0 4.1536 3.3408 4.3528 H 0 0 0 0 0 0 3.8253 2.2532 6.1917 H 0 0 0 0 0 0 3.4185 1.7070 8.4283 H 0 0 0 0 0 0 3.0457 -0.0488 10.1285 H 0 0 0 0 0 0 4.3671 -3.0535 7.3458 H 0 0 0 0 0 0 4.7368 -1.3347 5.6310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983156 > 14_R_16_12_17_15 > -27.685 > 9.50574e-05 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03983156-5031 $$$$ ZINC03983157 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8178 0.1066 2.4294 C 0 0 0 0 0 0 -0.6794 -0.6680 1.1313 C 0 0 0 0 0 0 -1.5959 -1.6997 0.8398 C 0 0 0 0 0 0 -1.4879 -2.4325 -0.3565 C 0 0 0 0 0 0 -0.4553 -2.1490 -1.2722 C 0 0 0 0 0 0 0.4514 -1.1037 -0.9904 C 0 0 0 0 0 0 0.3499 -0.3661 0.2080 C 0 0 0 0 0 0 1.3479 0.7437 0.4850 C 0 0 0 0 0 0 -0.3639 -2.8770 -2.4574 N 0 0 0 0 0 0 0.5446 -3.7925 -2.4991 C 0 0 0 0 0 0 0.6850 -4.5528 -3.6414 N 0 0 0 0 0 0 1.6171 -5.5066 -3.6707 C 0 0 0 0 0 0 1.7712 -6.2668 -4.6222 O 0 0 0 0 0 0 2.4758 -5.5872 -2.4144 C 0 0 1 0 0 0 3.4742 -5.2532 -2.7002 H 0 0 0 0 0 0 1.7669 -4.3722 -1.2883 S 0 0 0 0 0 0 2.5054 -7.0110 -1.8149 C 0 0 0 0 0 0 3.7195 -7.2498 -0.9190 C 0 0 0 0 0 0 4.8215 -6.8375 -1.2715 O 0 0 0 0 0 0 3.4908 -7.9351 0.2155 N 0 0 0 0 0 0 4.4023 -8.2951 1.2457 C 0 0 0 0 0 0 4.0180 -9.3410 2.1130 C 0 0 0 0 0 0 4.8605 -9.7404 3.1688 C 0 0 0 0 0 0 6.0919 -9.0915 3.3729 C 0 0 0 0 0 0 6.4786 -8.0399 2.5224 C 0 0 0 0 0 0 5.6383 -7.6384 1.4658 C 0 0 0 0 0 0 7.1211 -9.5809 4.6669 Cl 0 0 0 0 0 0 -0.9853 1.1644 2.2260 H 0 0 0 0 0 0 -1.6572 -0.2565 3.0227 H 0 0 0 0 0 0 0.0853 0.0067 3.0317 H 0 0 0 0 0 0 -2.3915 -1.9346 1.5314 H 0 0 0 0 0 0 -2.2011 -3.2156 -0.5686 H 0 0 0 0 0 0 1.2319 -0.8706 -1.7001 H 0 0 0 0 0 0 1.9024 0.5385 1.4007 H 0 0 0 0 0 0 2.0689 0.8434 -0.3267 H 0 0 0 0 0 0 0.8350 1.6993 0.5949 H 0 0 0 0 0 0 0.0777 -4.4095 -4.4314 H 0 0 0 0 0 0 1.5787 -7.2103 -1.2761 H 0 0 0 0 0 0 2.5631 -7.7539 -2.6121 H 0 0 0 0 0 0 2.5507 -8.2770 0.3322 H 0 0 0 0 0 0 3.0775 -9.8536 1.9746 H 0 0 0 0 0 0 4.5641 -10.5455 3.8249 H 0 0 0 0 0 0 7.4213 -7.5375 2.6820 H 0 0 0 0 0 0 5.9622 -6.8186 0.8422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03983157 > 14_S_16_12_17_15 > -27.755 > 8.56862e-05 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03983157-5032 $$$$ ZINC03983158 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5729 1.0835 -0.8146 C 0 0 0 0 0 0 -1.3572 1.8678 -0.3648 C 0 0 0 0 0 0 -1.5180 3.0745 0.3444 C 0 0 0 0 0 0 -0.3869 3.8007 0.7605 C 0 0 0 0 0 0 0.9067 3.3236 0.4757 C 0 0 0 0 0 0 1.0801 2.1049 -0.2241 C 0 0 0 0 0 0 -0.0612 1.3896 -0.6479 C 0 0 0 0 0 0 2.3502 1.5653 -0.5681 N 0 0 0 0 0 0 3.5595 1.8314 -0.0432 C 0 0 0 0 0 0 3.7580 2.6011 0.8935 O 0 0 0 0 0 0 4.7346 1.0801 -0.6690 C 0 0 0 0 0 0 6.0645 1.8672 -0.6139 C 0 0 1 0 0 0 6.1776 2.3984 0.3320 H 0 0 0 0 0 0 7.2782 0.9561 -0.7396 C 0 0 0 0 0 0 7.4394 -0.0294 -0.0257 O 0 0 0 0 0 0 8.1381 1.3157 -1.6929 N 0 0 0 0 0 0 7.8371 2.4072 -2.4946 C 0 0 0 0 0 0 8.6062 2.8271 -3.4486 N 0 0 0 0 0 0 9.8137 2.1668 -3.6840 C 0 0 0 0 0 0 10.9728 2.5139 -2.9559 C 0 0 0 0 0 0 12.1895 1.8482 -3.2022 C 0 0 0 0 0 0 12.2559 0.8406 -4.1830 C 0 0 0 0 0 0 11.1060 0.5007 -4.9205 C 0 0 0 0 0 0 9.8885 1.1652 -4.6753 C 0 0 0 0 0 0 13.7454 0.0254 -4.4830 Cl 0 0 0 0 0 0 6.2348 3.0528 -1.9618 S 0 0 0 0 0 0 -2.8380 0.3382 -0.0642 H 0 0 0 0 0 0 -3.4299 1.7415 -0.9619 H 0 0 0 0 0 0 -2.3790 0.5701 -1.7567 H 0 0 0 0 0 0 -2.5059 3.4496 0.5709 H 0 0 0 0 0 0 -0.5090 4.7290 1.2994 H 0 0 0 0 0 0 1.7501 3.9146 0.7995 H 0 0 0 0 0 0 0.0502 0.4611 -1.1885 H 0 0 0 0 0 0 2.3325 0.8516 -1.2777 H 0 0 0 0 0 0 4.8285 0.1447 -0.1153 H 0 0 0 0 0 0 4.5066 0.8070 -1.6996 H 0 0 0 0 0 0 8.9814 0.7857 -1.8435 H 0 0 0 0 0 0 10.9337 3.2939 -2.2088 H 0 0 0 0 0 0 13.0748 2.1135 -2.6433 H 0 0 0 0 0 0 11.1613 -0.2668 -5.6783 H 0 0 0 0 0 0 9.0130 0.9053 -5.2530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03983158 > 12_S_26_14_11_13 > -22.1626 > 7.37686e-05 > 1 > 12_S_26_14_11_13 > 12_S_26_14_11_13 > ZINC03983158-5033 $$$$ ZINC03983159 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.2912 -4.0995 -0.6042 C 0 0 0 0 0 0 7.0689 -4.1560 -1.4975 C 0 0 0 0 0 0 7.0848 -4.9354 -2.6711 C 0 0 0 0 0 0 5.9497 -4.9777 -3.5014 C 0 0 0 0 0 0 4.7969 -4.2450 -3.1600 C 0 0 0 0 0 0 4.7638 -3.4683 -1.9819 C 0 0 0 0 0 0 5.9146 -3.4206 -1.1576 C 0 0 0 0 0 0 3.5719 -2.7394 -1.7164 N 0 0 0 0 0 0 3.1364 -2.2131 -0.5578 C 0 0 0 0 0 0 3.7189 -2.3205 0.5185 O 0 0 0 0 0 0 1.8063 -1.4628 -0.6281 C 0 0 0 0 0 0 1.6950 -0.3153 0.4024 C 0 0 2 0 0 0 2.1309 -0.5946 1.3625 H 0 0 0 0 0 0 0.2481 0.0660 0.6852 C 0 0 0 0 0 0 -0.6004 -0.7604 1.0075 O 0 0 0 0 0 0 -0.0150 1.3652 0.5430 N 0 0 0 0 0 0 0.9941 2.2133 0.1102 C 0 0 0 0 0 0 0.8323 3.4868 -0.0632 N 0 0 0 0 0 0 -0.4137 4.0538 0.2120 C 0 0 0 0 0 0 -1.3448 4.2505 -0.8300 C 0 0 0 0 0 0 -2.6005 4.8278 -0.5583 C 0 0 0 0 0 0 -2.9276 5.2195 0.7537 C 0 0 0 0 0 0 -1.9970 5.0374 1.7942 C 0 0 0 0 0 0 -0.7408 4.4605 1.5241 C 0 0 0 0 0 0 -4.4657 5.9247 1.0853 Cl 0 0 0 0 0 0 2.4741 1.2107 -0.1593 S 0 0 0 0 0 0 8.9100 -3.2413 -0.8669 H 0 0 0 0 0 0 8.0006 -4.0058 0.4427 H 0 0 0 0 0 0 8.8935 -5.0027 -0.7054 H 0 0 0 0 0 0 7.9662 -5.5000 -2.9401 H 0 0 0 0 0 0 5.9639 -5.5739 -4.4020 H 0 0 0 0 0 0 3.9368 -4.2931 -3.8115 H 0 0 0 0 0 0 5.9343 -2.8180 -0.2619 H 0 0 0 0 0 0 2.9469 -2.6425 -2.4994 H 0 0 0 0 0 0 1.0271 -2.2052 -0.4493 H 0 0 0 0 0 0 1.6396 -1.0766 -1.6340 H 0 0 0 0 0 0 -0.9405 1.7195 0.7237 H 0 0 0 0 0 0 -1.0978 3.9620 -1.8417 H 0 0 0 0 0 0 -3.3128 4.9761 -1.3566 H 0 0 0 0 0 0 -2.2466 5.3464 2.7986 H 0 0 0 0 0 0 -0.0283 4.3347 2.3270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03983159 > 12_R_26_14_11_13 > -22.1715 > 0.000107791 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC03983159-5034 $$$$ ZINC03983188 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.9517 -14.7593 2.5192 C 0 0 0 0 0 0 5.3652 -13.3688 2.7686 C 0 0 0 0 0 0 6.3396 -12.4016 2.4058 O 0 0 0 0 0 0 6.0261 -11.0686 2.5563 C 0 0 0 0 0 0 7.0233 -10.1374 2.2058 C 0 0 0 0 0 0 6.7933 -8.7538 2.3241 C 0 0 0 0 0 0 5.5485 -8.2796 2.7878 C 0 0 0 0 0 0 4.5504 -9.2043 3.1553 C 0 0 0 0 0 0 4.7828 -10.5884 3.0374 C 0 0 0 0 0 0 5.3078 -6.9087 2.9051 N 0 0 0 0 0 0 4.9339 -6.2485 1.8553 C 0 0 0 0 0 0 4.7386 -6.8334 0.6124 N 0 0 0 0 0 0 4.3432 -6.0710 -0.4073 C 0 0 0 0 0 0 4.0962 -6.5156 -1.5245 O 0 0 0 0 0 0 4.2117 -4.5920 -0.0689 C 0 0 2 0 0 0 5.0118 -4.0812 -0.6064 H 0 0 0 0 0 0 4.5528 -4.4881 1.6984 S 0 0 0 0 0 0 2.8234 -4.0261 -0.4454 C 0 0 0 0 0 0 2.8297 -2.5103 -0.6378 C 0 0 0 0 0 0 3.7807 -1.9755 -1.2012 O 0 0 0 0 0 0 1.7563 -1.8551 -0.1669 N 0 0 0 0 0 0 1.4514 -0.4672 -0.1727 C 0 0 0 0 0 0 2.2731 0.5456 -0.7266 C 0 0 0 0 0 0 1.8663 1.8937 -0.6738 C 0 0 0 0 0 0 0.6422 2.2423 -0.0714 C 0 0 0 0 0 0 -0.1774 1.2391 0.4798 C 0 0 0 0 0 0 0.2277 -0.1076 0.4278 C 0 0 0 0 0 0 -0.5631 -1.0720 0.9592 F 0 0 0 0 0 0 6.8531 -14.9138 3.1126 H 0 0 0 0 0 0 5.2372 -15.5386 2.7843 H 0 0 0 0 0 0 6.2158 -14.8882 1.4694 H 0 0 0 0 0 0 5.1002 -13.2661 3.8221 H 0 0 0 0 0 0 4.4603 -13.2403 2.1726 H 0 0 0 0 0 0 7.9782 -10.4923 1.8467 H 0 0 0 0 0 0 7.5772 -8.0592 2.0582 H 0 0 0 0 0 0 3.5996 -8.8540 3.5305 H 0 0 0 0 0 0 3.9905 -11.2610 3.3268 H 0 0 0 0 0 0 4.8721 -7.8245 0.4875 H 0 0 0 0 0 0 2.0843 -4.3193 0.3007 H 0 0 0 0 0 0 2.4874 -4.4515 -1.3924 H 0 0 0 0 0 0 1.0426 -2.4194 0.2702 H 0 0 0 0 0 0 3.2176 0.3204 -1.1973 H 0 0 0 0 0 0 2.4981 2.6611 -1.0984 H 0 0 0 0 0 0 0.3327 3.2770 -0.0323 H 0 0 0 0 0 0 -1.1176 1.4980 0.9435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03983188 > 15_R_17_13_18_16 > -28.4159 > 6.39219e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03983188-5035 $$$$ ZINC03983189 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.5699 -2.4684 -8.1552 C 0 0 0 0 0 0 7.1205 -1.9221 -6.8368 C 0 0 0 0 0 0 7.0299 -0.5054 -6.8679 O 0 0 0 0 0 0 7.4722 0.2023 -5.7715 C 0 0 0 0 0 0 7.3708 1.6057 -5.8369 C 0 0 0 0 0 0 7.7954 2.4117 -4.7637 C 0 0 0 0 0 0 8.3216 1.8201 -3.5975 C 0 0 0 0 0 0 8.4423 0.4160 -3.5298 C 0 0 0 0 0 0 8.0170 -0.3887 -4.6045 C 0 0 0 0 0 0 8.7480 2.6207 -2.5403 N 0 0 0 0 0 0 7.8976 2.8061 -1.5874 C 0 0 0 0 0 0 8.2481 3.5952 -0.5117 N 0 0 0 0 0 0 7.3580 3.7887 0.4630 C 0 0 0 0 0 0 7.5670 4.5174 1.4284 O 0 0 0 0 0 0 6.0469 3.0343 0.2777 C 0 0 2 0 0 0 6.0225 2.2637 1.0494 H 0 0 0 0 0 0 6.1958 2.2302 -1.3281 S 0 0 0 0 0 0 4.8168 3.9653 0.3679 C 0 0 0 0 0 0 3.5340 3.2181 0.7289 C 0 0 0 0 0 0 3.5650 2.3489 1.5957 O 0 0 0 0 0 0 2.4319 3.5836 0.0544 N 0 0 0 0 0 0 1.1004 3.0939 0.1357 C 0 0 0 0 0 0 0.6604 2.0701 1.0109 C 0 0 0 0 0 0 -0.6892 1.6647 1.0030 C 0 0 0 0 0 0 -1.6077 2.2738 0.1265 C 0 0 0 0 0 0 -1.1748 3.2916 -0.7445 C 0 0 0 0 0 0 0.1727 3.6974 -0.7376 C 0 0 0 0 0 0 0.5874 4.6779 -1.5769 F 0 0 0 0 0 0 5.5291 -2.1756 -8.2936 H 0 0 0 0 0 0 7.1405 -2.0880 -9.0026 H 0 0 0 0 0 0 6.6190 -3.5570 -8.1783 H 0 0 0 0 0 0 8.1587 -2.2348 -6.7152 H 0 0 0 0 0 0 6.5412 -2.3227 -6.0034 H 0 0 0 0 0 0 6.9643 2.0676 -6.7244 H 0 0 0 0 0 0 7.7135 3.4860 -4.8399 H 0 0 0 0 0 0 8.8607 -0.0507 -2.6500 H 0 0 0 0 0 0 8.1225 -1.4578 -4.5081 H 0 0 0 0 0 0 9.1504 4.0397 -0.4723 H 0 0 0 0 0 0 4.6956 4.5191 -0.5636 H 0 0 0 0 0 0 4.9653 4.7113 1.1501 H 0 0 0 0 0 0 2.5470 4.3171 -0.6294 H 0 0 0 0 0 0 1.3321 1.5787 1.6977 H 0 0 0 0 0 0 -1.0179 0.8832 1.6733 H 0 0 0 0 0 0 -2.6421 1.9610 0.1225 H 0 0 0 0 0 0 -1.8727 3.7638 -1.4197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03983189 > 15_R_17_13_18_16 > -30.0908 > 5.45343e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03983189-5036 $$$$ ZINC03983190 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.6087 13.3688 -2.0920 C 0 0 0 0 0 0 9.1023 13.1738 -2.2725 C 0 0 0 0 0 0 8.8958 12.0631 -3.1330 O 0 0 0 0 0 0 7.6015 11.7083 -3.4440 C 0 0 0 0 0 0 7.4342 10.6165 -4.3184 C 0 0 0 0 0 0 6.1490 10.1799 -4.6913 C 0 0 0 0 0 0 5.0053 10.8283 -4.1818 C 0 0 0 0 0 0 5.1630 11.9314 -3.3182 C 0 0 0 0 0 0 6.4497 12.3674 -2.9471 C 0 0 0 0 0 0 3.7275 10.3957 -4.5429 N 0 0 0 0 0 0 3.1638 9.4654 -3.8399 C 0 0 0 0 0 0 3.7636 8.8660 -2.7426 N 0 0 0 0 0 0 3.1035 7.9098 -2.0902 C 0 0 0 0 0 0 3.5931 7.2553 -1.1738 O 0 0 0 0 0 0 1.6854 7.6608 -2.5936 C 0 0 1 0 0 0 0.9795 8.0366 -1.8508 H 0 0 0 0 0 0 1.5432 8.6962 -4.0625 S 0 0 0 0 0 0 1.4463 6.1678 -2.8988 C 0 0 0 0 0 0 0.8840 5.4361 -1.6820 C 0 0 0 0 0 0 -0.3025 5.5847 -1.4037 O 0 0 0 0 0 0 1.7461 4.6726 -0.9918 N 0 0 0 0 0 0 1.5378 3.8583 0.1534 C 0 0 0 0 0 0 0.2917 3.6704 0.8014 C 0 0 0 0 0 0 0.2021 2.8380 1.9349 C 0 0 0 0 0 0 1.3487 2.1872 2.4293 C 0 0 0 0 0 0 2.5881 2.3685 1.7865 C 0 0 0 0 0 0 2.6793 3.1993 0.6542 C 0 0 0 0 0 0 3.8730 3.3639 0.0338 F 0 0 0 0 0 0 11.0666 12.4818 -1.6537 H 0 0 0 0 0 0 11.0943 13.5579 -3.0496 H 0 0 0 0 0 0 10.8179 14.2140 -1.4364 H 0 0 0 0 0 0 8.6648 14.0760 -2.7030 H 0 0 0 0 0 0 8.6368 12.9957 -1.3019 H 0 0 0 0 0 0 8.3053 10.1126 -4.7107 H 0 0 0 0 0 0 6.0460 9.3461 -5.3708 H 0 0 0 0 0 0 4.2947 12.4489 -2.9364 H 0 0 0 0 0 0 6.5249 13.2133 -2.2818 H 0 0 0 0 0 0 4.7023 9.1169 -2.4743 H 0 0 0 0 0 0 2.3518 5.6781 -3.2608 H 0 0 0 0 0 0 0.7116 6.0691 -3.6983 H 0 0 0 0 0 0 2.7115 4.7077 -1.2900 H 0 0 0 0 0 0 -0.6096 4.1506 0.4536 H 0 0 0 0 0 0 -0.7514 2.7006 2.4249 H 0 0 0 0 0 0 1.2778 1.5498 3.2989 H 0 0 0 0 0 0 3.4721 1.8718 2.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03983190 > 15_S_17_13_18_16 > -31.0433 > 0.00011191 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03983190-5037 $$$$ ZINC03983191 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9346 7.3313 -9.2068 C 0 0 0 0 0 0 4.5147 6.1294 -8.4594 C 0 0 0 0 0 0 5.2574 6.6102 -7.3488 O 0 0 0 0 0 0 5.8747 5.6919 -6.5278 C 0 0 0 0 0 0 6.6101 6.2035 -5.4408 C 0 0 0 0 0 0 7.2737 5.3413 -4.5477 C 0 0 0 0 0 0 7.2005 3.9432 -4.7245 C 0 0 0 0 0 0 6.4802 3.4239 -5.8192 C 0 0 0 0 0 0 5.8176 4.2881 -6.7124 C 0 0 0 0 0 0 7.8605 3.0778 -3.8546 N 0 0 0 0 0 0 7.2630 2.8204 -2.7399 C 0 0 0 0 0 0 7.8596 1.9679 -1.8343 N 0 0 0 0 0 0 7.2290 1.6989 -0.6899 C 0 0 0 0 0 0 7.6617 0.9113 0.1463 O 0 0 0 0 0 0 5.9133 2.4456 -0.5051 C 0 0 1 0 0 0 6.0770 3.1650 0.2984 H 0 0 0 0 0 0 5.6734 3.3529 -2.0435 S 0 0 0 0 0 0 4.7387 1.4945 -0.1834 C 0 0 0 0 0 0 3.5878 2.1989 0.5328 C 0 0 0 0 0 0 3.8348 2.9882 1.4404 O 0 0 0 0 0 0 2.3526 1.8883 0.1073 N 0 0 0 0 0 0 1.0852 2.3620 0.5413 C 0 0 0 0 0 0 0.8783 3.2939 1.5885 C 0 0 0 0 0 0 -0.4289 3.6920 1.9327 C 0 0 0 0 0 0 -1.5362 3.1667 1.2393 C 0 0 0 0 0 0 -1.3351 2.2400 0.1987 C 0 0 0 0 0 0 -0.0302 1.8416 -0.1461 C 0 0 0 0 0 0 0.1611 0.9489 -1.1483 F 0 0 0 0 0 0 3.2798 7.9139 -8.5585 H 0 0 0 0 0 0 4.7283 7.9899 -9.5601 H 0 0 0 0 0 0 3.3536 7.0110 -10.0716 H 0 0 0 0 0 0 5.1585 5.5569 -9.1291 H 0 0 0 0 0 0 3.7044 5.4804 -8.1236 H 0 0 0 0 0 0 6.6668 7.2719 -5.2941 H 0 0 0 0 0 0 7.8369 5.7590 -3.7260 H 0 0 0 0 0 0 6.4321 2.3565 -5.9778 H 0 0 0 0 0 0 5.2744 3.8473 -7.5334 H 0 0 0 0 0 0 8.7448 1.5355 -2.0411 H 0 0 0 0 0 0 5.0704 0.6978 0.4843 H 0 0 0 0 0 0 4.3906 1.0050 -1.0934 H 0 0 0 0 0 0 2.2929 1.2206 -0.6473 H 0 0 0 0 0 0 1.6995 3.7191 2.1446 H 0 0 0 0 0 0 -0.5792 4.4033 2.7324 H 0 0 0 0 0 0 -2.5375 3.4738 1.5054 H 0 0 0 0 0 0 -2.1789 1.8323 -0.3378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03983191 > 15_S_17_13_18_16 > -30.0193 > 6.77943e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC03983191-5038 $$$$ ZINC03983266 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 8.3608 -4.3897 10.7638 C 0 0 0 0 0 0 7.6236 -3.1339 10.2957 C 0 0 0 0 0 0 8.2401 -2.6733 9.1024 O 0 0 0 0 0 0 7.7261 -1.5508 8.4907 C 0 0 0 0 0 0 8.3475 -1.1341 7.2982 C 0 0 0 0 0 0 7.8923 0.0015 6.6017 C 0 0 0 0 0 0 6.7907 0.7428 7.0892 C 0 0 0 0 0 0 6.1738 0.3360 8.2904 C 0 0 0 0 0 0 6.6309 -0.8010 8.9846 C 0 0 0 0 0 0 6.2861 1.9120 6.4575 N 0 0 0 0 0 0 6.4173 2.3096 5.1811 C 0 0 0 0 0 0 7.0111 1.6751 4.3093 O 0 0 0 0 0 0 5.7501 3.6446 4.8336 C 0 0 0 0 0 0 5.6899 3.8351 3.3763 N 0 0 0 0 0 0 4.6380 3.4296 2.6358 C 0 0 0 0 0 0 3.6827 2.8378 3.1387 O 0 0 0 0 0 0 4.7888 3.7865 1.2151 C 0 0 0 0 0 0 3.9632 3.4863 0.1869 C 0 0 0 0 0 0 2.6438 2.8318 0.1843 C 0 0 0 0 0 0 1.6129 3.2004 1.0770 C 0 0 0 0 0 0 0.3616 2.5556 1.0334 C 0 0 0 0 0 0 0.1266 1.5403 0.0866 C 0 0 0 0 0 0 1.1427 1.1749 -0.8143 C 0 0 0 0 0 0 2.3939 1.8193 -0.7659 C 0 0 0 0 0 0 -1.0797 0.9085 0.0327 O 0 0 0 0 0 0 6.2998 4.6674 1.0113 S 0 0 0 0 0 0 6.6023 4.5394 2.7095 C 0 0 0 0 0 0 7.5776 5.0847 3.2254 O 0 0 0 0 0 0 8.3145 -5.1729 10.0069 H 0 0 0 0 0 0 9.4115 -4.1745 10.9589 H 0 0 0 0 0 0 7.9219 -4.7822 11.6811 H 0 0 0 0 0 0 7.6752 -2.3680 11.0711 H 0 0 0 0 0 0 6.5738 -3.3705 10.1156 H 0 0 0 0 0 0 9.1874 -1.6930 6.9127 H 0 0 0 0 0 0 8.4105 0.2878 5.6988 H 0 0 0 0 0 0 5.3358 0.8877 8.6899 H 0 0 0 0 0 0 6.1232 -1.0773 9.8953 H 0 0 0 0 0 0 5.7038 2.4988 7.0316 H 0 0 0 0 0 0 6.3107 4.4484 5.3138 H 0 0 0 0 0 0 4.7496 3.6763 5.2680 H 0 0 0 0 0 0 4.2742 3.8307 -0.7885 H 0 0 0 0 0 0 1.7740 3.9812 1.8052 H 0 0 0 0 0 0 -0.4076 2.8499 1.7315 H 0 0 0 0 0 0 0.9631 0.3967 -1.5417 H 0 0 0 0 0 0 3.1652 1.5241 -1.4622 H 0 0 0 0 0 0 -1.6821 1.1852 0.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03983266 > -31.0643 > 0.000111487 > 1 > ZINC03983266-5039 $$$$ ZINC03983317 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.8927 1.5543 0.6546 C 0 0 0 0 0 0 2.2305 2.8989 0.4366 C 0 0 0 0 0 0 2.8589 4.0797 0.8787 C 0 0 0 0 0 0 2.2415 5.3287 0.6746 C 0 0 0 0 0 0 0.9869 5.4137 0.0336 C 0 0 0 0 0 0 0.3665 4.2252 -0.4211 C 0 0 0 0 0 0 0.9847 2.9766 -0.2168 C 0 0 0 0 0 0 0.4372 6.7110 -0.1550 N 0 0 0 0 0 0 -0.8362 7.0676 -0.3909 C 0 0 0 0 0 0 -1.7815 6.2822 -0.4625 O 0 0 0 0 0 0 -1.0808 8.5703 -0.5613 C 0 0 0 0 0 0 -2.5080 8.8841 -0.3955 N 0 0 0 0 0 0 -3.0439 9.1972 0.8016 C 0 0 0 0 0 0 -2.3615 9.2580 1.8243 O 0 0 0 0 0 0 -4.4832 9.4868 0.7059 C 0 0 0 0 0 0 -5.3396 9.7652 1.7142 C 0 0 0 0 0 0 -5.1242 9.7213 3.1706 C 0 0 0 0 0 0 -5.5875 10.7942 3.9599 C 0 0 0 0 0 0 -5.4144 10.7877 5.3584 C 0 0 0 0 0 0 -4.7783 9.6941 5.9943 C 0 0 0 0 0 0 -4.3280 8.6203 5.2031 C 0 0 0 0 0 0 -4.4957 8.6282 3.8062 C 0 0 0 0 0 0 -3.7296 7.5663 5.8223 O 0 0 0 0 0 0 -4.5651 9.5929 7.3538 O 0 0 0 0 0 0 -4.9931 10.6686 8.1759 C 0 0 0 0 0 0 -4.9466 9.4866 -0.9922 S 0 0 0 0 0 0 -3.3322 9.0422 -1.4298 C 0 0 0 0 0 0 -3.0048 8.9205 -2.6099 O 0 0 0 0 0 0 3.5189 1.3003 -0.2009 H 0 0 0 0 0 0 3.5180 1.5674 1.5477 H 0 0 0 0 0 0 2.1461 0.7695 0.7795 H 0 0 0 0 0 0 3.8164 4.0332 1.3769 H 0 0 0 0 0 0 2.7403 6.2204 1.0244 H 0 0 0 0 0 0 -0.5821 4.2470 -0.9363 H 0 0 0 0 0 0 0.4948 2.0800 -0.5679 H 0 0 0 0 0 0 1.0819 7.4749 -0.0387 H 0 0 0 0 0 0 -0.4773 9.1259 0.1583 H 0 0 0 0 0 0 -0.7205 8.8688 -1.5471 H 0 0 0 0 0 0 -6.3609 9.9741 1.4314 H 0 0 0 0 0 0 -6.0760 11.6370 3.4925 H 0 0 0 0 0 0 -5.7798 11.6328 5.9203 H 0 0 0 0 0 0 -4.1390 7.7865 3.2306 H 0 0 0 0 0 0 -3.6883 7.7503 6.7507 H 0 0 0 0 0 0 -4.4894 11.5989 7.9097 H 0 0 0 0 0 0 -6.0729 10.8115 8.1152 H 0 0 0 0 0 0 -4.7484 10.4475 9.2148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03983317 > -28.4181 > 7.51758e-05 > 1 > ZINC03983317-5040 $$$$ ZINC03983589 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.5406 7.8057 -0.3329 C 0 0 0 0 0 0 6.8927 7.6649 -0.7018 C 0 0 0 0 0 0 7.4286 6.3946 -1.0114 C 0 0 0 0 0 0 6.5791 5.2680 -0.9430 C 0 0 0 0 0 0 5.2272 5.4082 -0.5744 C 0 0 0 0 0 0 4.6908 6.6794 -0.2646 C 0 0 0 0 0 0 3.2889 6.8294 0.1181 C 0 0 0 0 0 0 2.5244 7.9072 0.4690 C 0 0 0 0 0 0 1.2174 7.4084 0.7336 C 0 0 0 0 0 0 1.2685 6.0574 0.5271 C 0 0 0 0 0 0 2.5306 5.6986 0.1511 O 0 0 0 0 0 0 0.2240 5.0556 0.6521 C 0 0 0 0 0 0 0.3063 3.7827 0.4536 N 0 0 0 0 0 0 1.4911 3.2238 0.0766 N 0 0 0 0 0 0 1.7190 1.9095 -0.1492 C 0 0 0 0 0 0 3.2234 1.3724 -0.5999 S 0 0 0 0 0 0 0.6113 1.1540 0.0415 N 0 0 0 0 0 0 0.5409 -0.2945 -0.0906 C 0 0 0 0 0 0 -0.9226 -0.7112 -0.2681 C 0 0 1 0 0 0 -1.3226 -0.2974 -1.1963 H 0 0 0 0 0 0 -1.1582 -2.2197 -0.2286 C 0 0 0 0 0 0 -2.5700 -2.3545 0.3286 C 0 0 0 0 0 0 -2.9439 -0.9360 0.7656 C 0 0 0 0 0 0 -1.7078 -0.2397 0.8159 O 0 0 0 0 0 0 8.8467 6.2489 -1.3982 N 0 3 0 0 0 0 9.2669 5.1257 -1.6590 O 0 0 0 0 0 0 9.5426 7.2595 -1.4417 O 0 5 0 0 0 0 5.1664 8.7930 -0.1033 H 0 0 0 0 0 0 7.5244 8.5405 -0.7475 H 0 0 0 0 0 0 6.9644 4.2848 -1.1748 H 0 0 0 0 0 0 4.6126 4.5191 -0.5345 H 0 0 0 0 0 0 2.8672 8.9290 0.5273 H 0 0 0 0 0 0 0.3467 7.9709 1.0382 H 0 0 0 0 0 0 -0.7468 5.4502 0.9538 H 0 0 0 0 0 0 2.2686 3.8633 -0.0368 H 0 0 0 0 0 0 -0.2280 1.6261 0.3499 H 0 0 0 0 0 0 1.1249 -0.6383 -0.9455 H 0 0 0 0 0 0 0.9679 -0.7502 0.8033 H 0 0 0 0 0 0 -1.0413 -2.6816 -1.2094 H 0 0 0 0 0 0 -0.4516 -2.6969 0.4519 H 0 0 0 0 0 0 -3.2718 -2.7328 -0.4154 H 0 0 0 0 0 0 -2.5797 -3.0400 1.1768 H 0 0 0 0 0 0 -3.5923 -0.4636 0.0259 H 0 0 0 0 0 0 -3.4542 -0.9125 1.7290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03983589 > 19_R_24_18_21_20 > 12.9364 > 0.000113269 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC03983589-5041 $$$$ ZINC03983590 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.0160 5.6343 10.5534 C 0 0 0 0 0 0 -6.3796 5.5520 10.8970 C 0 0 0 0 0 0 -7.3230 5.0228 9.9878 C 0 0 0 0 0 0 -6.8695 4.5777 8.7262 C 0 0 0 0 0 0 -5.5064 4.6598 8.3822 C 0 0 0 0 0 0 -4.5622 5.1894 9.2919 C 0 0 0 0 0 0 -3.1472 5.2765 8.9391 C 0 0 0 0 0 0 -2.0419 5.7267 9.6062 C 0 0 0 0 0 0 -0.9370 5.5502 8.7259 C 0 0 0 0 0 0 -1.4394 5.0032 7.5774 C 0 0 0 0 0 0 -2.7880 4.8342 7.7021 O 0 0 0 0 0 0 -0.7586 4.6185 6.3532 C 0 0 0 0 0 0 -1.2635 4.1003 5.2842 N 0 0 0 0 0 0 -2.6012 3.8484 5.2112 N 0 0 0 0 0 0 -3.2553 3.3018 4.1606 C 0 0 0 0 0 0 -4.8947 3.0485 4.2167 S 0 0 0 0 0 0 -2.4250 3.0086 3.1317 N 0 0 0 0 0 0 -2.8217 2.3853 1.8772 C 0 0 0 0 0 0 -1.7128 2.5922 0.8403 C 0 0 2 0 0 0 -1.5910 3.6566 0.6314 H 0 0 0 0 0 0 -1.9382 1.8472 -0.4732 C 0 0 0 0 0 0 -0.5198 1.6566 -0.9628 C 0 0 0 0 0 0 0.2196 1.3677 0.3395 C 0 0 0 0 0 0 -0.4681 2.1087 1.3441 O 0 0 0 0 0 0 -8.7526 4.9374 10.3498 N 0 3 0 0 0 0 -9.5348 4.4709 9.5273 O 0 0 0 0 0 0 -9.0947 5.3376 11.4589 O 0 5 0 0 0 0 -4.3240 6.0450 11.2746 H 0 0 0 0 0 0 -6.7043 5.8985 11.8677 H 0 0 0 0 0 0 -7.5709 4.1685 8.0125 H 0 0 0 0 0 0 -5.2026 4.3072 7.4058 H 0 0 0 0 0 0 -2.0331 6.1330 10.6061 H 0 0 0 0 0 0 0.0990 5.7940 8.9117 H 0 0 0 0 0 0 0.3170 4.7984 6.3585 H 0 0 0 0 0 0 -3.1456 4.0949 6.0292 H 0 0 0 0 0 0 -1.4385 3.1909 3.2602 H 0 0 0 0 0 0 -3.7545 2.8142 1.5084 H 0 0 0 0 0 0 -2.9948 1.3228 2.0513 H 0 0 0 0 0 0 -2.5657 2.4002 -1.1728 H 0 0 0 0 0 0 -2.4022 0.8767 -0.2909 H 0 0 0 0 0 0 -0.1477 2.5800 -1.4089 H 0 0 0 0 0 0 -0.4194 0.8561 -1.6964 H 0 0 0 0 0 0 0.1561 0.3070 0.5863 H 0 0 0 0 0 0 1.2741 1.6410 0.2915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03983590 > 19_S_24_18_21_20 > 12.793 > 8.28093e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC03983590-5042 $$$$ ZINC03984404 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4582 16.2307 -0.3424 C 0 0 0 0 0 0 2.8828 14.7522 -0.4274 C 0 0 0 0 0 0 3.9023 14.4874 0.7010 C 0 0 0 0 0 0 3.5924 14.4984 -1.7714 C 0 0 0 0 0 0 1.6360 13.8559 -0.3280 C 0 0 0 0 0 0 0.6131 13.9716 -1.3011 C 0 0 0 0 0 0 -0.5380 13.1576 -1.2135 C 0 0 0 0 0 0 -0.6650 12.2556 -0.2082 N 0 3 0 0 0 0 0.2811 12.1304 0.7572 C 0 0 0 0 0 0 1.4537 12.9183 0.7207 C 0 0 0 0 0 0 -1.8394 11.4331 -0.1521 C 0 0 0 0 0 0 -1.8265 10.0463 -0.1197 C 0 0 0 0 0 0 -3.5178 9.5762 0.0243 S 0 0 0 0 0 0 -4.0415 11.3116 -0.0036 C 0 0 0 0 0 0 -5.2297 11.5799 0.0690 O 0 0 0 0 0 0 -2.9949 12.1173 -0.1080 N 0 5 0 0 0 0 -0.6335 9.2092 -0.2317 C 0 0 0 0 0 0 -0.5263 7.9284 -0.2175 N 0 0 0 0 0 0 -1.6538 7.1904 -0.0728 N 0 0 0 0 0 0 -1.7335 5.8385 -0.0405 C 0 0 0 0 0 0 -3.1997 5.0881 0.1812 S 0 0 0 0 0 0 -0.5082 5.2631 -0.1753 N 0 0 0 0 0 0 -0.1459 3.8905 -0.2021 C 0 0 0 0 0 0 -0.8092 2.9474 -1.0205 C 0 0 0 0 0 0 -0.3788 1.6068 -1.0509 C 0 0 0 0 0 0 0.7267 1.2029 -0.2781 C 0 0 0 0 0 0 1.4053 2.1430 0.5208 C 0 0 0 0 0 0 0.9750 3.4840 0.5519 C 0 0 0 0 0 0 1.9356 16.4389 0.5922 H 0 0 0 0 0 0 3.3215 16.8959 -0.3866 H 0 0 0 0 0 0 1.7947 16.5198 -1.1574 H 0 0 0 0 0 0 4.2662 13.4594 0.6874 H 0 0 0 0 0 0 4.7770 15.1315 0.5996 H 0 0 0 0 0 0 3.4797 14.6888 1.6863 H 0 0 0 0 0 0 2.9624 14.7421 -2.6266 H 0 0 0 0 0 0 4.4957 15.1031 -1.8635 H 0 0 0 0 0 0 3.8900 13.4538 -1.8710 H 0 0 0 0 0 0 0.6926 14.6882 -2.1079 H 0 0 0 0 0 0 -1.3676 13.1997 -1.9065 H 0 0 0 0 0 0 0.0587 11.4165 1.5375 H 0 0 0 0 0 0 2.1829 12.7964 1.5096 H 0 0 0 0 0 0 0.2913 9.7712 -0.3514 H 0 0 0 0 0 0 -2.5048 7.7402 0.0149 H 0 0 0 0 0 0 0.2520 5.9246 -0.1677 H 0 0 0 0 0 0 -1.6520 3.2451 -1.6278 H 0 0 0 0 0 0 -0.8995 0.8901 -1.6691 H 0 0 0 0 0 0 1.0540 0.1733 -0.3005 H 0 0 0 0 0 0 2.2555 1.8348 1.1115 H 0 0 0 0 0 0 1.5031 4.1953 1.1695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M CHG 2 8 1 16 -1 M END > ZINC03984404 > 28.4278 > 8.53646e-05 > 1 > ZINC03984404-5043 $$$$ ZINC03985898 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7238 6.5991 5.8004 C 0 0 0 0 0 0 0.3395 6.5166 6.0403 C 0 0 0 0 0 0 -0.4614 5.6596 5.2607 C 0 0 0 0 0 0 0.1117 4.8826 4.2319 C 0 0 0 0 0 0 1.5041 4.9643 4.0039 C 0 0 0 0 0 0 2.3065 5.8201 4.7834 C 0 0 0 0 0 0 -0.7573 4.0038 3.4346 C 0 0 0 0 0 0 -0.7618 3.8402 2.0948 C 0 0 0 0 0 0 -1.6677 2.8245 1.4194 C 0 0 0 0 0 0 -2.5026 3.4729 0.3018 C 0 0 0 0 0 0 -0.8044 5.2461 -0.0065 C 0 0 0 0 0 0 0.0718 4.6497 1.1090 C 0 0 0 0 0 0 -2.3349 4.6584 -1.8929 C 0 0 0 0 0 0 -3.4122 5.7383 -1.6552 C 0 0 0 0 0 0 -4.0845 6.1691 -2.9181 C 0 0 0 0 0 0 -5.3790 5.9223 -3.3264 C 0 0 0 0 0 0 -5.6863 6.5200 -4.5511 N 0 0 0 0 0 0 -4.6616 7.1989 -5.0776 C 0 0 0 0 0 0 -3.2197 7.1521 -4.0755 S 0 0 0 0 0 0 -4.6529 7.9361 -6.3721 C 0 0 0 0 0 0 -3.6578 8.5089 -6.7999 O 0 0 0 0 0 0 -5.8094 7.9168 -7.0248 N 0 0 0 0 0 0 -6.4111 5.1427 -2.6456 C 0 0 0 0 0 0 -6.1926 3.7827 -2.3368 C 0 0 0 0 0 0 -7.1857 3.0387 -1.6685 C 0 0 0 0 0 0 -8.4006 3.6504 -1.3065 C 0 0 0 0 0 0 -8.6271 5.0036 -1.6195 C 0 0 0 0 0 0 -7.6357 5.7472 -2.2907 C 0 0 0 0 0 0 -9.3470 2.9360 -0.6571 F 0 0 0 0 0 0 2.3394 7.2528 6.4027 H 0 0 0 0 0 0 -0.1068 7.1085 6.8270 H 0 0 0 0 0 0 -1.5222 5.6055 5.4600 H 0 0 0 0 0 0 1.9722 4.3582 3.2424 H 0 0 0 0 0 0 3.3719 5.8738 4.6093 H 0 0 0 0 0 0 -1.4065 3.3749 4.0292 H 0 0 0 0 0 0 -2.3255 2.3525 2.1520 H 0 0 0 0 0 0 -1.0449 2.0260 1.0125 H 0 0 0 0 0 0 -3.0776 2.7028 -0.2156 H 0 0 0 0 0 0 -3.2246 4.1593 0.7475 H 0 0 0 0 0 0 -0.1676 5.7393 -0.7433 H 0 0 0 0 0 0 -1.4460 6.0185 0.4213 H 0 0 0 0 0 0 0.8398 3.9997 0.6870 H 0 0 0 0 0 0 0.5968 5.4657 1.6050 H 0 0 0 0 0 0 -1.5894 5.0358 -2.5955 H 0 0 0 0 0 0 -2.7885 3.7943 -2.3814 H 0 0 0 0 0 0 -4.1678 5.3836 -0.9543 H 0 0 0 0 0 0 -2.9716 6.6217 -1.1924 H 0 0 0 0 0 0 -6.5819 7.4203 -6.6049 H 0 0 0 0 0 0 -5.8875 8.3942 -7.9079 H 0 0 0 0 0 0 -5.2738 3.3012 -2.6329 H 0 0 0 0 0 0 -7.0310 1.9945 -1.4390 H 0 0 0 0 0 0 -9.5648 5.4660 -1.3464 H 0 0 0 0 0 0 -7.8158 6.7849 -2.5345 H 0 0 0 0 0 0 -1.6331 4.1992 -0.6626 N 0 3 2 0 0 0 -0.9691 3.5102 -0.9904 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 54 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03985898 > 31.8296 > 8.98087e-05 > 1 > 54_R_13_11_10_55 > 54_R_13_11_10_55 > ZINC03985898-5044 $$$$ ZINC03987395 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2840 -1.9225 2.4231 C 0 0 0 0 0 0 1.3055 -0.5377 1.8092 C 0 0 0 0 0 0 1.7537 0.5649 2.5642 C 0 0 0 0 0 0 1.7668 1.8523 1.9936 C 0 0 0 0 0 0 1.3388 2.0489 0.6604 C 0 0 0 0 0 0 0.8735 0.9446 -0.0836 C 0 0 0 0 0 0 0.8612 -0.3439 0.4856 C 0 0 0 0 0 0 1.3419 3.3874 0.0397 C 0 0 0 0 0 0 2.3268 4.2205 0.0397 N 0 0 0 0 0 0 3.5059 3.8450 0.5282 N 0 0 0 0 0 0 4.6028 4.6861 0.6252 C 0 0 0 0 0 0 4.5496 5.9380 0.2920 N 0 0 0 0 0 0 5.6833 6.7400 0.3394 C 0 0 0 0 0 0 5.6436 7.9676 0.3057 O 0 0 0 0 0 0 7.0612 6.0627 0.3324 C 0 0 0 0 0 0 7.2044 5.0664 1.4896 C 0 0 1 0 0 0 6.9483 5.5810 2.4172 H 0 0 0 0 0 0 5.9962 3.7267 1.2869 S 0 0 0 0 0 0 8.6601 4.6032 1.6488 C 0 0 0 0 0 0 9.5418 5.4482 1.7832 O 0 0 0 0 0 0 8.8878 3.2770 1.6233 N 0 0 0 0 0 0 10.1100 2.5613 1.7402 C 0 0 0 0 0 0 10.1143 1.2182 1.3047 C 0 0 0 0 0 0 11.2828 0.4382 1.4035 C 0 0 0 0 0 0 12.4567 0.9917 1.9464 C 0 0 0 0 0 0 12.4599 2.3253 2.3938 C 0 0 0 0 0 0 11.2928 3.1080 2.2962 C 0 0 0 0 0 0 13.8857 0.0346 2.0682 Cl 0 0 0 0 0 0 0.3192 -2.1097 2.8952 H 0 0 0 0 0 0 1.4488 -2.6880 1.6642 H 0 0 0 0 0 0 2.0623 -2.0274 3.1796 H 0 0 0 0 0 0 2.0788 0.4299 3.5862 H 0 0 0 0 0 0 2.0910 2.6945 2.5898 H 0 0 0 0 0 0 0.5309 1.0795 -1.1000 H 0 0 0 0 0 0 0.5057 -1.1812 -0.0981 H 0 0 0 0 0 0 0.4277 3.6915 -0.4714 H 0 0 0 0 0 0 3.6050 2.8832 0.8211 H 0 0 0 0 0 0 7.2127 5.5700 -0.6286 H 0 0 0 0 0 0 7.8243 6.8404 0.4008 H 0 0 0 0 0 0 8.0649 2.7224 1.4429 H 0 0 0 0 0 0 9.2245 0.7735 0.8837 H 0 0 0 0 0 0 11.2818 -0.5868 1.0629 H 0 0 0 0 0 0 13.3593 2.7494 2.8155 H 0 0 0 0 0 0 11.3311 4.1231 2.6618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03987395 > 16_R_18_19_15_17 > -1.16948 > 9.56386e-05 > 1 > 16_R_18_19_15_17 > 16_R_18_19_15_17 > ZINC03987395-5045 $$$$ ZINC03987482 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -12.7378 2.0421 -2.4875 C 0 0 0 0 0 0 -11.4630 2.8376 -2.2713 C 0 0 0 0 0 0 -11.4579 4.2216 -2.5387 C 0 0 0 0 0 0 -10.2915 4.9843 -2.3454 C 0 0 0 0 0 0 -9.1086 4.3699 -1.8727 C 0 0 0 0 0 0 -9.1145 2.9825 -1.6161 C 0 0 0 0 0 0 -10.2816 2.2131 -1.8079 C 0 0 0 0 0 0 -10.2509 0.7241 -1.5120 C 0 0 0 0 0 0 -7.8835 5.0611 -1.6671 N 0 0 0 0 0 0 -7.6425 6.3798 -1.5504 C 0 0 0 0 0 0 -8.5111 7.2474 -1.6039 O 0 0 0 0 0 0 -6.1835 6.8051 -1.3279 C 0 0 1 0 0 0 -5.9139 7.4180 -2.1896 H 0 0 0 0 0 0 -6.0410 7.6634 -0.0648 C 0 0 0 0 0 0 -4.6568 8.3231 0.0158 C 0 0 0 0 0 0 -4.6051 9.5389 0.1857 O 0 0 0 0 0 0 -3.5302 7.5104 -0.0230 N 0 0 0 0 0 0 -3.5928 6.3043 -0.4948 C 0 0 0 0 0 0 -4.9900 5.4386 -1.2677 S 0 0 0 0 0 0 -2.5037 5.4477 -0.4889 N 0 0 0 0 0 0 -1.3231 5.7559 0.0412 N 0 0 0 0 0 0 -0.3434 4.9218 -0.0515 C 0 0 0 0 0 0 -0.3442 3.6631 -0.8216 C 0 0 0 0 0 0 -0.7764 3.6204 -2.1677 C 0 0 0 0 0 0 -0.7641 2.4062 -2.8819 C 0 0 0 0 0 0 -0.3118 1.2277 -2.2583 C 0 0 0 0 0 0 0.1351 1.2659 -0.9235 C 0 0 0 0 0 0 0.1236 2.4808 -0.2099 C 0 0 0 0 0 0 -12.5784 1.2584 -3.2282 H 0 0 0 0 0 0 -13.0622 1.5797 -1.5551 H 0 0 0 0 0 0 -13.5484 2.6782 -2.8438 H 0 0 0 0 0 0 -12.3510 4.7124 -2.8971 H 0 0 0 0 0 0 -10.3307 6.0384 -2.5742 H 0 0 0 0 0 0 -8.2166 2.4988 -1.2610 H 0 0 0 0 0 0 -10.4916 0.1520 -2.4082 H 0 0 0 0 0 0 -9.2679 0.4045 -1.1656 H 0 0 0 0 0 0 -10.9752 0.4749 -0.7362 H 0 0 0 0 0 0 -7.0690 4.4806 -1.5429 H 0 0 0 0 0 0 -6.7963 8.4514 -0.0510 H 0 0 0 0 0 0 -6.2060 7.0668 0.8331 H 0 0 0 0 0 0 -2.6120 4.5256 -0.8870 H 0 0 0 0 0 0 0.5704 5.1601 0.4942 H 0 0 0 0 0 0 -1.1030 4.5250 -2.6627 H 0 0 0 0 0 0 -1.0922 2.3807 -3.9114 H 0 0 0 0 0 0 -0.2984 0.2962 -2.8065 H 0 0 0 0 0 0 0.4898 0.3631 -0.4469 H 0 0 0 0 0 0 0.4688 2.4987 0.8145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03987482 > 12_R_19_10_14_13 > 1.70603 > 0.00014503 > 1 > 12_R_19_10_14_13 > 12_R_19_10_14_13 > ZINC03987482-5046 $$$$ ZINC03987483 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6792 7.4341 -6.9254 C 0 0 0 0 0 0 -4.6793 6.6164 -6.1277 C 0 0 0 0 0 0 -5.0807 6.0287 -4.9110 C 0 0 0 0 0 0 -4.1760 5.2641 -4.1517 C 0 0 0 0 0 0 -2.8501 5.0706 -4.6049 C 0 0 0 0 0 0 -2.4496 5.6687 -5.8186 C 0 0 0 0 0 0 -3.3529 6.4361 -6.5841 C 0 0 0 0 0 0 -2.8859 7.0567 -7.8889 C 0 0 0 0 0 0 -1.8665 4.3278 -3.8956 N 0 0 0 0 0 0 -2.0027 3.4703 -2.8672 C 0 0 0 0 0 0 -3.0797 3.1603 -2.3616 O 0 0 0 0 0 0 -0.7007 2.8421 -2.3507 C 0 0 2 0 0 0 -0.3630 2.1494 -3.1231 H 0 0 0 0 0 0 -0.8929 2.0473 -1.0511 C 0 0 0 0 0 0 0.3661 1.2458 -0.6902 C 0 0 0 0 0 0 0.2439 0.0414 -0.4791 O 0 0 0 0 0 0 1.5674 1.9279 -0.5413 N 0 0 0 0 0 0 1.7318 3.1055 -1.0581 C 0 0 0 0 0 0 0.6144 4.0657 -2.1198 S 0 0 0 0 0 0 2.8861 3.8472 -0.8652 N 0 0 0 0 0 0 3.9355 3.4167 -0.1701 N 0 0 0 0 0 0 4.9404 4.2022 0.0227 C 0 0 0 0 0 0 5.0116 5.6293 -0.3462 C 0 0 0 0 0 0 6.1534 6.1096 -1.0222 C 0 0 0 0 0 0 6.2482 7.4680 -1.3844 C 0 0 0 0 0 0 5.2054 8.3580 -1.0632 C 0 0 0 0 0 0 4.0704 7.8909 -0.3735 C 0 0 0 0 0 0 3.9756 6.5327 -0.0123 C 0 0 0 0 0 0 -5.8241 7.0006 -7.9150 H 0 0 0 0 0 0 -6.6503 7.4680 -6.4309 H 0 0 0 0 0 0 -5.3281 8.4594 -7.0420 H 0 0 0 0 0 0 -6.0891 6.1604 -4.5468 H 0 0 0 0 0 0 -4.5261 4.8436 -3.2214 H 0 0 0 0 0 0 -1.4388 5.5354 -6.1748 H 0 0 0 0 0 0 -3.4802 6.6826 -8.7228 H 0 0 0 0 0 0 -2.9841 8.1418 -7.8520 H 0 0 0 0 0 0 -1.8409 6.8227 -8.0927 H 0 0 0 0 0 0 -0.9196 4.4475 -4.2173 H 0 0 0 0 0 0 -1.7241 1.3471 -1.1529 H 0 0 0 0 0 0 -1.1498 2.7091 -0.2230 H 0 0 0 0 0 0 2.9448 4.7644 -1.2846 H 0 0 0 0 0 0 5.8258 3.7754 0.4954 H 0 0 0 0 0 0 6.9597 5.4349 -1.2740 H 0 0 0 0 0 0 7.1232 7.8277 -1.9069 H 0 0 0 0 0 0 5.2806 9.4008 -1.3377 H 0 0 0 0 0 0 3.2765 8.5765 -0.1129 H 0 0 0 0 0 0 3.1105 6.1886 0.5385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03987483 > 12_S_19_10_14_13 > 1.768 > 9.09624e-05 > 1 > 12_S_19_10_14_13 > 12_S_19_10_14_13 > ZINC03987483-5047 $$$$ ZINC03987506 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3284 8.6105 0.8053 C 0 0 0 0 0 0 -0.1289 7.1685 0.3875 C 0 0 0 0 0 0 0.9132 6.4033 0.9482 C 0 0 0 0 0 0 1.1014 5.0650 0.5491 C 0 0 0 0 0 0 0.2563 4.4813 -0.4188 C 0 0 0 0 0 0 -0.8030 5.2472 -0.9573 C 0 0 0 0 0 0 -0.9898 6.5849 -0.5621 C 0 0 0 0 0 0 0.4800 3.0765 -0.8132 C 0 0 0 0 0 0 0.4645 2.6061 -2.0146 N 0 0 0 0 0 0 0.3680 3.4511 -3.0722 N 0 0 0 0 0 0 0.1623 3.0574 -4.3409 C 0 0 0 0 0 0 0.0725 1.8773 -4.6769 O 0 0 0 0 0 0 0.0405 4.1490 -5.4070 C 0 0 0 0 0 0 -0.9727 5.1493 -4.9527 C 0 0 0 0 0 0 -0.6258 6.2837 -4.3324 N 0 0 0 0 0 0 -1.7272 7.0272 -3.9407 N 0 0 0 0 0 0 -2.8794 6.4328 -4.2731 C 0 0 0 0 0 0 -2.7083 4.9211 -5.1497 S 0 0 0 0 0 0 -4.1521 6.9734 -3.9833 N 0 0 0 0 0 0 -4.4787 7.9108 -3.0817 C 0 0 0 0 0 0 -3.7049 8.4140 -2.2696 O 0 0 0 0 0 0 -5.9455 8.2519 -3.0765 C 0 0 0 0 0 0 -6.5872 8.5302 -4.3075 C 0 0 0 0 0 0 -7.9547 8.8592 -4.3515 C 0 0 0 0 0 0 -8.6986 8.9197 -3.1609 C 0 0 0 0 0 0 -8.0734 8.6562 -1.9290 C 0 0 0 0 0 0 -6.7019 8.3242 -1.8724 C 0 0 0 0 0 0 -6.0866 8.0455 -0.5079 C 0 0 0 0 0 0 -0.8893 9.1621 0.0493 H 0 0 0 0 0 0 -0.8812 8.6586 1.7436 H 0 0 0 0 0 0 0.6309 9.1100 0.9422 H 0 0 0 0 0 0 1.5740 6.8410 1.6827 H 0 0 0 0 0 0 1.9082 4.4920 0.9834 H 0 0 0 0 0 0 -1.4840 4.8160 -1.6765 H 0 0 0 0 0 0 -1.7939 7.1630 -0.9968 H 0 0 0 0 0 0 0.6829 2.3728 -0.0052 H 0 0 0 0 0 0 0.4142 4.4389 -2.8499 H 0 0 0 0 0 0 1.0061 4.6317 -5.5588 H 0 0 0 0 0 0 -0.2724 3.7160 -6.3571 H 0 0 0 0 0 0 -4.9291 6.5775 -4.4841 H 0 0 0 0 0 0 -6.0277 8.5132 -5.2319 H 0 0 0 0 0 0 -8.4317 9.0749 -5.2969 H 0 0 0 0 0 0 -9.7478 9.1764 -3.1901 H 0 0 0 0 0 0 -8.6574 8.7140 -1.0215 H 0 0 0 0 0 0 -5.3954 8.8436 -0.2341 H 0 0 0 0 0 0 -6.8476 7.9837 0.2702 H 0 0 0 0 0 0 -5.5398 7.1022 -0.5091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03987506 > 8.97492 > 5.61403e-05 > 1 > ZINC03987506-5048 $$$$ ZINC03987545 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.0224 7.3335 -0.8171 C 0 0 0 0 0 0 -7.4296 7.9185 -2.1624 C 0 0 0 0 0 0 -8.7785 8.2961 -2.3423 C 0 0 0 0 0 0 -9.2159 8.8396 -3.5634 C 0 0 0 0 0 0 -8.3045 9.0169 -4.6180 C 0 0 0 0 0 0 -6.9577 8.6450 -4.4502 C 0 0 0 0 0 0 -6.5035 8.0861 -3.2311 C 0 0 0 0 0 0 -5.0507 7.7106 -3.1006 C 0 0 0 0 0 0 -4.4057 7.9793 -2.0887 O 0 0 0 0 0 0 -4.5848 6.9972 -4.1352 N 0 0 0 0 0 0 -3.2698 6.5271 -4.3366 C 0 0 0 0 0 0 -2.1866 7.1668 -3.8787 N 0 0 0 0 0 0 -1.0158 6.5036 -4.2052 N 0 0 0 0 0 0 -1.2454 5.3785 -4.8944 C 0 0 0 0 0 0 -2.9397 5.0795 -5.2727 S 0 0 0 0 0 0 -0.1463 4.4396 -5.2718 C 0 0 0 0 0 0 -0.0089 3.3910 -4.1648 C 0 0 0 0 0 0 -0.0188 2.1974 -4.4625 O 0 0 0 0 0 0 0.1221 3.8378 -2.9034 N 0 0 0 0 0 0 0.2123 3.0351 -1.8133 N 0 0 0 0 0 0 0.2130 3.5466 -0.6291 C 0 0 0 0 0 0 0.0011 4.9661 -0.2820 C 0 0 0 0 0 0 -1.0523 5.7270 -0.8415 C 0 0 0 0 0 0 -1.2292 7.0772 -0.4785 C 0 0 0 0 0 0 -0.3644 7.6744 0.4567 C 0 0 0 0 0 0 0.6743 6.9193 1.0320 C 0 0 0 0 0 0 0.8535 5.5695 0.6680 C 0 0 0 0 0 0 -0.5313 8.9698 0.8094 F 0 0 0 0 0 0 -6.3799 8.0320 -0.2796 H 0 0 0 0 0 0 -7.8899 7.1300 -0.1891 H 0 0 0 0 0 0 -6.4811 6.3958 -0.9446 H 0 0 0 0 0 0 -9.4900 8.1737 -1.5381 H 0 0 0 0 0 0 -10.2498 9.1285 -3.6864 H 0 0 0 0 0 0 -8.6371 9.4477 -5.5516 H 0 0 0 0 0 0 -6.2681 8.8129 -5.2652 H 0 0 0 0 0 0 -5.2743 6.7171 -4.8115 H 0 0 0 0 0 0 0.7907 4.9835 -5.3918 H 0 0 0 0 0 0 -0.3821 3.9591 -6.2215 H 0 0 0 0 0 0 0.1104 4.8339 -2.7193 H 0 0 0 0 0 0 0.3984 2.8678 0.2042 H 0 0 0 0 0 0 -1.7399 5.2841 -1.5476 H 0 0 0 0 0 0 -2.0297 7.6568 -0.9175 H 0 0 0 0 0 0 1.3318 7.3817 1.7532 H 0 0 0 0 0 0 1.6565 5.0029 1.1176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03987545 > 7.96819 > 0.000124441 > 1 > ZINC03987545-5049 $$$$ ZINC03987706 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0359 8.3885 -1.7733 C 0 0 0 0 0 0 1.0333 7.7063 -0.8346 C 0 0 0 0 0 0 1.0660 6.1779 -0.9417 C 0 0 0 0 0 0 0.1078 5.6472 -0.0383 O 0 0 0 0 0 0 -0.0433 4.2795 0.0276 C 0 0 0 0 0 0 -1.0110 3.7880 0.9240 C 0 0 0 0 0 0 -1.2376 2.4054 1.0610 C 0 0 0 0 0 0 -0.4949 1.4815 0.2888 C 0 0 0 0 0 0 0.4832 1.9699 -0.6021 C 0 0 0 0 0 0 0.7072 3.3537 -0.7371 C 0 0 0 0 0 0 -0.6460 0.0708 0.3774 N 0 0 0 0 0 0 -1.6590 -0.6583 0.8812 C 0 0 0 0 0 0 -2.6738 -0.1739 1.3756 O 0 0 0 0 0 0 -1.5136 -2.1865 0.8247 C 0 0 1 0 0 0 -1.2802 -2.4987 1.8443 H 0 0 0 0 0 0 -2.8159 -2.8632 0.3898 C 0 0 0 0 0 0 -2.7284 -4.3637 0.6298 C 0 0 0 0 0 0 -3.6871 -4.9523 1.1168 O 0 0 0 0 0 0 -1.6161 -5.0366 0.3043 N 0 0 0 0 0 0 -0.4537 -4.5736 -0.3263 C 0 0 0 0 0 0 0.3580 -5.4031 -0.9035 N 0 0 0 0 0 0 0.0593 -6.7687 -0.9174 C 0 0 0 0 0 0 0.6426 -7.6260 0.0394 C 0 0 0 0 0 0 0.3412 -9.0017 0.0364 C 0 0 0 0 0 0 -0.5381 -9.5288 -0.9290 C 0 0 0 0 0 0 -1.1104 -8.6802 -1.8960 C 0 0 0 0 0 0 -0.8089 -7.3046 -1.8939 C 0 0 0 0 0 0 -0.1570 -2.7689 -0.2334 S 0 0 0 0 0 0 3.0578 8.0806 -1.5501 H 0 0 0 0 0 0 1.8306 8.1428 -2.8156 H 0 0 0 0 0 0 1.9864 9.4730 -1.6721 H 0 0 0 0 0 0 0.0266 8.0619 -1.0578 H 0 0 0 0 0 0 1.2412 8.0003 0.1949 H 0 0 0 0 0 0 2.0632 5.8109 -0.6933 H 0 0 0 0 0 0 0.8318 5.8734 -1.9632 H 0 0 0 0 0 0 -1.5871 4.4828 1.5173 H 0 0 0 0 0 0 -1.9829 2.0825 1.7719 H 0 0 0 0 0 0 1.0710 1.2878 -1.1986 H 0 0 0 0 0 0 1.4624 3.6797 -1.4352 H 0 0 0 0 0 0 0.0883 -0.4750 -0.0476 H 0 0 0 0 0 0 -3.6667 -2.4793 0.9558 H 0 0 0 0 0 0 -3.0284 -2.6733 -0.6626 H 0 0 0 0 0 0 -1.6830 -6.0353 0.4349 H 0 0 0 0 0 0 1.3235 -7.2307 0.7797 H 0 0 0 0 0 0 0.7882 -9.6535 0.7729 H 0 0 0 0 0 0 -0.7679 -10.5848 -0.9323 H 0 0 0 0 0 0 -1.7784 -9.0848 -2.6425 H 0 0 0 0 0 0 -1.2479 -6.6620 -2.6437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03987706 > 14_R_28_12_16_15 > -26.1425 > 7.79311e-05 > 1 > 14_R_28_12_16_15 > 14_R_28_12_16_15 > ZINC03987706-5050 $$$$ ZINC03987707 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4071 -2.2895 -0.6390 C 0 0 0 0 0 0 3.9910 -0.8140 -0.6029 C 0 0 0 0 0 0 2.4705 -0.6281 -0.5542 C 0 0 0 0 0 0 2.1921 0.7641 -0.5238 O 0 0 0 0 0 0 0.8756 1.1658 -0.4681 C 0 0 0 0 0 0 0.6343 2.5519 -0.4261 C 0 0 0 0 0 0 -0.6788 3.0554 -0.3676 C 0 0 0 0 0 0 -1.7821 2.1778 -0.3436 C 0 0 0 0 0 0 -1.5463 0.7833 -0.3962 C 0 0 0 0 0 0 -0.2312 0.2827 -0.4545 C 0 0 0 0 0 0 -3.0758 2.7660 -0.2983 N 0 0 0 0 0 0 -4.2704 2.2106 -0.0225 C 0 0 0 0 0 0 -4.4290 1.0290 0.2731 O 0 0 0 0 0 0 -5.4969 3.1330 -0.0584 C 0 0 2 0 0 0 -5.8483 3.1974 0.9731 H 0 0 0 0 0 0 -6.6122 2.5408 -0.9216 C 0 0 0 0 0 0 -7.9067 3.3095 -0.6980 C 0 0 0 0 0 0 -8.9597 2.6929 -0.5805 O 0 0 0 0 0 0 -7.8963 4.6484 -0.6393 N 0 0 0 0 0 0 -6.8277 5.5353 -0.8277 C 0 0 0 0 0 0 -7.0477 6.7811 -1.1102 N 0 0 0 0 0 0 -8.3613 7.2385 -1.2499 C 0 0 0 0 0 0 -9.0466 7.0911 -2.4758 C 0 0 0 0 0 0 -10.3725 7.5475 -2.6058 C 0 0 0 0 0 0 -11.0166 8.1625 -1.5151 C 0 0 0 0 0 0 -10.3314 8.3265 -0.2958 C 0 0 0 0 0 0 -9.0057 7.8697 -0.1650 C 0 0 0 0 0 0 -5.1522 4.8298 -0.6061 S 0 0 0 0 0 0 4.0541 -2.8206 0.2456 H 0 0 0 0 0 0 4.0012 -2.7925 -1.5172 H 0 0 0 0 0 0 5.4925 -2.3864 -0.6730 H 0 0 0 0 0 0 4.3890 -0.3028 -1.4803 H 0 0 0 0 0 0 4.4414 -0.3307 0.2648 H 0 0 0 0 0 0 2.0666 -1.1140 0.3356 H 0 0 0 0 0 0 2.0135 -1.0857 -1.4331 H 0 0 0 0 0 0 1.4706 3.2353 -0.4389 H 0 0 0 0 0 0 -0.8243 4.1252 -0.3362 H 0 0 0 0 0 0 -2.3566 0.0706 -0.4001 H 0 0 0 0 0 0 -0.1015 -0.7878 -0.4905 H 0 0 0 0 0 0 -3.1087 3.7596 -0.4700 H 0 0 0 0 0 0 -6.3507 2.5677 -1.9798 H 0 0 0 0 0 0 -6.7891 1.4936 -0.6684 H 0 0 0 0 0 0 -8.8115 5.0666 -0.5592 H 0 0 0 0 0 0 -8.5581 6.6260 -3.3201 H 0 0 0 0 0 0 -10.8941 7.4289 -3.5445 H 0 0 0 0 0 0 -12.0333 8.5148 -1.6159 H 0 0 0 0 0 0 -10.8214 8.8067 0.5387 H 0 0 0 0 0 0 -8.4847 8.0054 0.7721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03987707 > 14_S_28_12_16_15 > -26.462 > 7.89437e-05 > 1 > 14_S_28_12_16_15 > 14_S_28_12_16_15 > ZINC03987707-5051 $$$$ ZINC03987718 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4092 -1.8493 2.6744 C 0 0 0 0 0 0 3.2562 -1.7157 1.6782 C 0 0 0 0 0 0 2.9664 -0.3352 1.5129 O 0 0 0 0 0 0 1.9477 0.0214 0.6560 C 0 0 0 0 0 0 1.1691 -0.8991 -0.0867 C 0 0 0 0 0 0 0.1514 -0.4371 -0.9421 C 0 0 0 0 0 0 -0.1050 0.9410 -1.0647 C 0 0 0 0 0 0 0.6561 1.8741 -0.3215 C 0 0 0 0 0 0 1.6812 1.3991 0.5246 C 0 0 0 0 0 0 0.4772 3.2835 -0.3949 N 0 0 0 0 0 0 -0.5590 4.0001 -0.8683 C 0 0 0 0 0 0 -1.5756 3.5041 -1.3476 O 0 0 0 0 0 0 -0.4398 5.5299 -0.7973 C 0 0 1 0 0 0 -0.2557 5.8591 -1.8216 H 0 0 0 0 0 0 -1.7355 6.1745 -0.2993 C 0 0 0 0 0 0 -1.6884 7.6790 -0.5249 C 0 0 0 0 0 0 -2.6787 8.2530 -0.9638 O 0 0 0 0 0 0 -0.5769 8.3709 -0.2389 N 0 0 0 0 0 0 0.6205 7.9247 0.3360 C 0 0 0 0 0 0 1.4394 8.7647 0.8874 N 0 0 0 0 0 0 1.1143 10.1237 0.9296 C 0 0 0 0 0 0 1.6371 11.0025 -0.0426 C 0 0 0 0 0 0 1.3085 12.3716 -0.0110 C 0 0 0 0 0 0 0.4626 12.8707 0.9981 C 0 0 0 0 0 0 -0.0488 12.0006 1.9801 C 0 0 0 0 0 0 0.2799 10.6316 1.9495 C 0 0 0 0 0 0 0.9486 6.1275 0.2098 S 0 0 0 0 0 0 4.1422 -1.4183 3.6395 H 0 0 0 0 0 0 4.6684 -2.8959 2.8342 H 0 0 0 0 0 0 5.2990 -1.3343 2.3120 H 0 0 0 0 0 0 2.3811 -2.2463 2.0568 H 0 0 0 0 0 0 3.5422 -2.1620 0.7244 H 0 0 0 0 0 0 1.3334 -1.9637 -0.0215 H 0 0 0 0 0 0 -0.4364 -1.1428 -1.5106 H 0 0 0 0 0 0 -0.8863 1.2541 -1.7409 H 0 0 0 0 0 0 2.2809 2.0921 1.0960 H 0 0 0 0 0 0 1.2129 3.8374 0.0177 H 0 0 0 0 0 0 -2.6020 5.7791 -0.8328 H 0 0 0 0 0 0 -1.8986 5.9689 0.7590 H 0 0 0 0 0 0 -0.6690 9.3694 -0.3546 H 0 0 0 0 0 0 2.2923 10.6287 -0.8165 H 0 0 0 0 0 0 1.7092 13.0399 -0.7594 H 0 0 0 0 0 0 0.2122 13.9216 1.0233 H 0 0 0 0 0 0 -0.6908 12.3838 2.7600 H 0 0 0 0 0 0 -0.1121 9.9725 2.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03987718 > 13_R_27_11_15_14 > -23.251 > 0.000103698 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03987718-5052 $$$$ ZINC03987719 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.0248 1.0153 -2.0800 C 0 0 0 0 0 0 -3.9497 1.7304 -1.2599 C 0 0 0 0 0 0 -2.7795 0.9264 -1.2616 O 0 0 0 0 0 0 -1.6767 1.3694 -0.5634 C 0 0 0 0 0 0 -1.6192 2.5988 0.1376 C 0 0 0 0 0 0 -0.4442 2.9749 0.8147 C 0 0 0 0 0 0 0.6811 2.1308 0.8040 C 0 0 0 0 0 0 0.6397 0.8966 0.1235 C 0 0 0 0 0 0 -0.5429 0.5314 -0.5651 C 0 0 0 0 0 0 1.8220 0.1064 0.1405 N 0 0 0 0 0 0 1.9779 -1.2097 -0.0937 C 0 0 0 0 0 0 1.0546 -1.9704 -0.3715 O 0 0 0 0 0 0 3.4052 -1.7702 -0.0004 C 0 0 2 0 0 0 3.7338 -1.9139 -1.0313 H 0 0 0 0 0 0 3.4381 -3.1213 0.7185 C 0 0 0 0 0 0 4.7992 -3.7770 0.5335 C 0 0 0 0 0 0 4.8610 -4.9745 0.2783 O 0 0 0 0 0 0 5.9206 -3.0536 0.6563 N 0 0 0 0 0 0 6.0712 -1.7082 1.0172 C 0 0 0 0 0 0 7.2088 -1.2665 1.4541 N 0 0 0 0 0 0 8.2880 -2.1449 1.5888 C 0 0 0 0 0 0 8.4221 -2.9469 2.7434 C 0 0 0 0 0 0 9.5082 -3.8347 2.8675 C 0 0 0 0 0 0 10.4710 -3.9182 1.8434 C 0 0 0 0 0 0 10.3503 -3.1083 0.6978 C 0 0 0 0 0 0 9.2641 -2.2207 0.5728 C 0 0 0 0 0 0 4.5966 -0.6473 0.7864 S 0 0 0 0 0 0 -5.9467 1.5959 -2.1081 H 0 0 0 0 0 0 -4.6927 0.8609 -3.1068 H 0 0 0 0 0 0 -5.2548 0.0391 -1.6527 H 0 0 0 0 0 0 -4.3068 1.8819 -0.2400 H 0 0 0 0 0 0 -3.7417 2.7069 -1.7000 H 0 0 0 0 0 0 -2.4613 3.2730 0.1675 H 0 0 0 0 0 0 -0.4070 3.9159 1.3438 H 0 0 0 0 0 0 1.5726 2.4399 1.3305 H 0 0 0 0 0 0 -0.6064 -0.3945 -1.1167 H 0 0 0 0 0 0 2.6637 0.5826 0.4270 H 0 0 0 0 0 0 3.2281 -3.0088 1.7825 H 0 0 0 0 0 0 2.6801 -3.7978 0.3192 H 0 0 0 0 0 0 6.7710 -3.5928 0.5867 H 0 0 0 0 0 0 7.6913 -2.8851 3.5372 H 0 0 0 0 0 0 9.6042 -4.4493 3.7508 H 0 0 0 0 0 0 11.3056 -4.5979 1.9399 H 0 0 0 0 0 0 11.0935 -3.1648 -0.0844 H 0 0 0 0 0 0 9.1823 -1.5981 -0.3067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03987719 > 13_S_27_11_15_14 > -22.4435 > 9.24755e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC03987719-5053 $$$$ ZINC03987722 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9370 -2.1155 -2.9961 C 0 0 0 0 0 0 1.4637 -2.8098 -4.1837 N 0 0 0 0 0 0 1.3947 -2.3763 -5.4631 C 0 0 0 0 0 0 0.9360 -3.3122 -6.2999 N 0 0 0 0 0 0 0.6640 -4.4156 -5.5269 N 0 0 0 0 0 0 0.9882 -4.0665 -4.2829 C 0 0 0 0 0 0 0.8348 -5.1178 -2.8750 S 0 0 0 0 0 0 -0.0188 -6.5330 -3.6573 C 0 0 0 0 0 0 -0.3487 -7.6791 -2.7018 C 0 0 0 0 0 0 -1.2228 -8.4894 -3.0020 O 0 0 0 0 0 0 0.3561 -7.7369 -1.5625 N 0 0 0 0 0 0 0.2130 -8.6855 -0.6027 N 0 0 0 0 0 0 0.8682 -8.5819 0.5050 C 0 0 0 0 0 0 1.6818 -7.4242 0.9453 C 0 0 0 0 0 0 1.1885 -6.1040 0.8111 C 0 0 0 0 0 0 1.9538 -5.0011 1.2343 C 0 0 0 0 0 0 3.2193 -5.2070 1.8121 C 0 0 0 0 0 0 3.7129 -6.5149 1.9739 C 0 0 0 0 0 0 2.9498 -7.6231 1.5504 C 0 0 0 0 0 0 3.4607 -8.8790 1.7289 O 0 0 0 0 0 0 1.7783 -1.0457 -5.9311 C 0 0 0 0 0 0 1.3146 0.1160 -5.2741 C 0 0 0 0 0 0 1.6953 1.3923 -5.7349 C 0 0 0 0 0 0 2.5375 1.5151 -6.8566 C 0 0 0 0 0 0 2.9962 0.3615 -7.5205 C 0 0 0 0 0 0 2.6158 -0.9150 -7.0602 C 0 0 0 0 0 0 3.0041 3.0773 -7.4172 Cl 0 0 0 0 0 0 1.0924 -1.6654 -2.4744 H 0 0 0 0 0 0 2.4390 -2.8135 -2.3258 H 0 0 0 0 0 0 2.6514 -1.3386 -3.2681 H 0 0 0 0 0 0 -0.9479 -6.1850 -4.1103 H 0 0 0 0 0 0 0.5994 -6.9323 -4.4618 H 0 0 0 0 0 0 1.0466 -7.0216 -1.3836 H 0 0 0 0 0 0 0.8314 -9.4316 1.1876 H 0 0 0 0 0 0 0.2070 -5.9316 0.3919 H 0 0 0 0 0 0 1.5643 -3.9990 1.1235 H 0 0 0 0 0 0 3.8076 -4.3626 2.1417 H 0 0 0 0 0 0 4.6822 -6.6564 2.4291 H 0 0 0 0 0 0 4.3161 -8.8982 2.1291 H 0 0 0 0 0 0 0.6573 0.0314 -4.4213 H 0 0 0 0 0 0 1.3387 2.2800 -5.2330 H 0 0 0 0 0 0 3.6371 0.4571 -8.3850 H 0 0 0 0 0 0 2.9639 -1.7992 -7.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03987722 > 16.4522 > 0.000145829 > 1 > ZINC03987722-5054 $$$$ ZINC03987808 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0828 -5.4958 0.7639 C 0 0 0 0 0 0 0.8146 -4.4205 -0.0117 C 0 0 0 0 0 0 1.6788 -4.7718 -1.0690 C 0 0 0 0 0 0 2.3537 -3.7710 -1.7937 C 0 0 0 0 0 0 2.1708 -2.4150 -1.4625 C 0 0 0 0 0 0 1.3106 -2.0570 -0.4001 C 0 0 0 0 0 0 0.6279 -3.0632 0.3192 C 0 0 0 0 0 0 1.1284 -0.6851 -0.0721 N 0 0 0 0 0 0 -0.0418 -0.0648 -0.3635 C 0 0 0 0 0 0 -1.0771 -0.6341 -0.7149 O 0 0 0 0 0 0 -0.0144 1.4499 -0.2160 C 0 0 2 0 0 0 -0.1946 1.8873 -1.1979 H 0 0 0 0 0 0 1.6667 1.8095 0.2807 S 0 0 0 0 0 0 2.1751 0.1189 0.4421 C 0 0 0 0 0 0 3.3638 -0.3054 0.9728 C 0 0 0 0 0 0 3.7029 -1.6868 1.1452 C 0 0 0 0 0 0 4.0771 -2.7714 1.3120 N 0 0 0 0 0 0 4.3702 0.6258 1.5050 C 0 0 0 0 0 0 4.1624 1.7415 1.9678 O 0 0 0 0 0 0 5.6278 0.1823 1.4933 N 0 0 0 0 0 0 -1.0583 1.9517 0.8024 C 0 0 0 0 0 0 -1.1207 3.4703 0.8975 C 0 0 0 0 0 0 -0.4626 4.1261 1.9612 C 0 0 0 0 0 0 -0.5047 5.5293 2.0689 C 0 0 0 0 0 0 -1.2076 6.2874 1.1140 C 0 0 0 0 0 0 -1.8652 5.6401 0.0506 C 0 0 0 0 0 0 -1.8243 4.2368 -0.0625 C 0 0 0 0 0 0 -2.6377 3.4839 -1.3881 Cl 0 0 0 0 0 0 -0.9268 -5.6208 0.3718 H 0 0 0 0 0 0 0.6006 -6.4528 0.6927 H 0 0 0 0 0 0 0.0125 -5.2305 1.8191 H 0 0 0 0 0 0 1.8269 -5.8099 -1.3298 H 0 0 0 0 0 0 3.0128 -4.0463 -2.6041 H 0 0 0 0 0 0 2.6896 -1.6544 -2.0280 H 0 0 0 0 0 0 -0.0423 -2.7938 1.1232 H 0 0 0 0 0 0 5.8795 -0.7368 1.1596 H 0 0 0 0 0 0 6.3303 0.8051 1.8620 H 0 0 0 0 0 0 -2.0494 1.5777 0.5403 H 0 0 0 0 0 0 -0.8443 1.5371 1.7883 H 0 0 0 0 0 0 0.0877 3.5557 2.6961 H 0 0 0 0 0 0 0.0057 6.0235 2.8835 H 0 0 0 0 0 0 -1.2402 7.3643 1.1948 H 0 0 0 0 0 0 -2.4029 6.2209 -0.6843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03987808 > 11_R_13_9_21_12 > 44.1383 > 0.000139362 > 1 > 11_R_13_9_21_12 > 11_R_13_9_21_12 > ZINC03987808-5055 $$$$ ZINC03987809 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.4140 7.2092 -1.6502 C 0 0 0 0 0 0 -1.4725 5.9379 -0.8287 C 0 0 0 0 0 0 -0.3682 5.5529 -0.0423 C 0 0 0 0 0 0 -0.4290 4.3803 0.7334 C 0 0 0 0 0 0 -1.5901 3.5848 0.7218 C 0 0 0 0 0 0 -2.6973 3.9499 -0.0789 C 0 0 0 0 0 0 -2.6328 5.1377 -0.8464 C 0 0 0 0 0 0 -3.8668 3.1274 -0.0982 N 0 0 0 0 0 0 -5.0573 3.6266 0.3245 C 0 0 0 0 0 0 -5.3260 4.8244 0.4345 O 0 0 0 0 0 0 -6.1162 2.5782 0.6424 C 0 0 2 0 0 0 -6.3336 2.6366 1.7090 H 0 0 0 0 0 0 -5.3085 1.0174 0.3038 S 0 0 0 0 0 0 -3.8254 1.7270 -0.3350 C 0 0 0 0 0 0 -2.8761 0.9440 -0.9291 C 0 0 0 0 0 0 -3.0238 -0.4801 -0.9429 C 0 0 0 0 0 0 -3.2076 -1.6252 -0.9552 N 0 0 0 0 0 0 -1.6672 1.3848 -1.6183 C 0 0 0 0 0 0 -0.5544 0.8946 -1.4808 O 0 0 0 0 0 0 -1.8469 2.3744 -2.4910 N 0 0 0 0 0 0 -7.4029 2.7792 -0.1848 C 0 0 0 0 0 0 -8.5126 1.8045 0.1863 C 0 0 0 0 0 0 -8.7472 0.6759 -0.6297 C 0 0 0 0 0 0 -9.7655 -0.2402 -0.3039 C 0 0 0 0 0 0 -10.5590 -0.0329 0.8399 C 0 0 0 0 0 0 -10.3313 1.0907 1.6570 C 0 0 0 0 0 0 -9.3128 2.0091 1.3362 C 0 0 0 0 0 0 -9.0635 3.3712 2.3696 Cl 0 0 0 0 0 0 -1.0485 6.9942 -2.6545 H 0 0 0 0 0 0 -2.4014 7.6648 -1.7321 H 0 0 0 0 0 0 -0.7469 7.9394 -1.1910 H 0 0 0 0 0 0 0.5273 6.1578 -0.0239 H 0 0 0 0 0 0 0.4175 4.0895 1.3389 H 0 0 0 0 0 0 -1.6194 2.6875 1.3237 H 0 0 0 0 0 0 -3.4794 5.4424 -1.4455 H 0 0 0 0 0 0 -2.7424 2.8131 -2.6176 H 0 0 0 0 0 0 -1.0264 2.7200 -2.9648 H 0 0 0 0 0 0 -7.7775 3.7961 -0.0560 H 0 0 0 0 0 0 -7.1805 2.6855 -1.2483 H 0 0 0 0 0 0 -8.1415 0.5009 -1.5073 H 0 0 0 0 0 0 -9.9361 -1.1043 -0.9305 H 0 0 0 0 0 0 -11.3401 -0.7355 1.0920 H 0 0 0 0 0 0 -10.9388 1.2500 2.5359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03987809 > 11_R_13_9_21_12 > 44.0917 > 0.00010539 > 1 > 11_R_13_9_21_12 > 11_R_13_9_21_12 > ZINC03987809-5056 $$$$ ZINC03987823 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.9110 -1.2407 0.9879 C 0 0 0 0 0 0 0.2959 -0.5583 -0.5757 S 0 0 0 0 0 0 -1.4606 -0.7616 -0.6195 C 0 0 0 0 0 0 -2.1408 -1.5254 0.3521 C 0 0 0 0 0 0 -3.5410 -1.6656 0.2843 C 0 0 0 0 0 0 -4.2746 -1.0371 -0.7424 C 0 0 0 0 0 0 -3.5864 -0.2917 -1.7241 C 0 0 0 0 0 0 -2.1869 -0.1497 -1.6585 C 0 0 0 0 0 0 -5.7324 -1.2288 -0.8090 C 0 0 0 0 0 0 -6.7388 -0.3114 -0.8047 C 0 0 0 0 0 0 -8.1030 -0.8030 -0.9989 C 0 0 0 0 0 0 -8.4440 -2.0401 -1.1636 N 0 0 0 0 0 0 -9.0684 0.2023 -1.0044 N 0 0 0 0 0 0 -8.7722 1.5499 -0.8576 C 0 0 0 0 0 0 -7.5829 2.0260 -0.6698 N 0 0 0 0 0 0 -6.4951 1.1458 -0.5926 C 0 0 0 0 0 0 -5.3872 1.6100 -0.3327 O 0 0 0 0 0 0 -10.3117 2.4652 -0.9729 S 0 0 0 0 0 0 -11.1438 0.9104 -1.1896 C 0 0 0 0 0 0 -10.3590 -0.1085 -1.1775 N 0 0 0 0 0 0 -12.6039 0.7378 -1.3708 C 0 0 0 0 0 0 -13.1596 -0.5575 -1.4895 C 0 0 0 0 0 0 -14.5501 -0.7020 -1.6617 C 0 0 0 0 0 0 -15.3797 0.4343 -1.7154 C 0 0 0 0 0 0 -14.8231 1.7240 -1.5972 C 0 0 0 0 0 0 -13.4333 1.8805 -1.4245 C 0 0 0 0 0 0 -16.7221 0.2733 -1.8825 O 0 0 0 0 0 0 1.9852 -1.0741 1.0688 H 0 0 0 0 0 0 0.4245 -0.7567 1.8350 H 0 0 0 0 0 0 0.7284 -2.3141 1.0381 H 0 0 0 0 0 0 -1.6075 -2.0135 1.1517 H 0 0 0 0 0 0 -4.0546 -2.2557 1.0294 H 0 0 0 0 0 0 -4.1323 0.1793 -2.5283 H 0 0 0 0 0 0 -1.6688 0.4304 -2.4078 H 0 0 0 0 0 0 -5.9935 -2.2674 -0.9583 H 0 0 0 0 0 0 -9.4485 -2.0854 -1.2786 H 0 0 0 0 0 0 -12.5435 -1.4440 -1.4507 H 0 0 0 0 0 0 -14.9828 -1.6880 -1.7529 H 0 0 0 0 0 0 -15.4525 2.6009 -1.6376 H 0 0 0 0 0 0 -13.0292 2.8781 -1.3370 H 0 0 0 0 0 0 -17.2110 1.0812 -1.9097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03987823 > 31.0804 > 7.05307e-05 > 1 > ZINC03987823-5057 $$$$ ZINC03987828 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1471 0.3670 1.0883 C 0 0 0 0 0 0 -1.1988 1.2877 1.3335 O 0 0 0 0 0 0 -0.8815 2.6209 1.4949 C 0 0 0 0 0 0 0.4446 3.1192 1.4693 C 0 0 0 0 0 0 0.6962 4.4921 1.6409 C 0 0 0 0 0 0 -0.3702 5.3934 1.8256 C 0 0 0 0 0 0 -1.6879 4.8991 1.8714 C 0 0 0 0 0 0 -1.9558 3.5172 1.7010 C 0 0 0 0 0 0 -3.2258 2.9772 1.7262 O 0 0 0 0 0 0 -4.3292 3.8507 1.9091 C 0 0 0 0 0 0 -0.1301 6.8300 2.0409 C 0 0 0 0 0 0 0.4948 7.7444 1.2482 C 0 0 0 0 0 0 0.6788 9.0923 1.7864 C 0 0 0 0 0 0 0.2906 9.5000 2.9513 N 0 0 0 0 0 0 1.3438 9.9587 0.9205 N 0 0 0 0 0 0 1.8082 9.5830 -0.3319 C 0 0 0 0 0 0 1.6557 8.4069 -0.8513 N 0 0 0 0 0 0 0.9670 7.4219 -0.1305 C 0 0 0 0 0 0 0.7639 6.3381 -0.6732 O 0 0 0 0 0 0 2.6291 11.0030 -1.0606 S 0 0 0 0 0 0 2.2248 11.9103 0.4126 C 0 0 0 0 0 0 1.5826 11.2231 1.2898 N 0 0 0 0 0 0 2.5689 13.3286 0.6672 C 0 0 0 0 0 0 2.2048 13.9426 1.8884 C 0 0 0 0 0 0 2.5404 15.2921 2.1126 C 0 0 0 0 0 0 3.2326 16.0235 1.1287 C 0 0 0 0 0 0 3.5940 15.4090 -0.0874 C 0 0 0 0 0 0 3.2635 14.0594 -0.3226 C 0 0 0 0 0 0 3.5479 17.3276 1.3649 O 0 0 0 0 0 0 -0.5665 -0.6314 0.9655 H 0 0 0 0 0 0 0.5526 0.3296 1.9242 H 0 0 0 0 0 0 0.3927 0.6124 0.1728 H 0 0 0 0 0 0 1.2908 2.4675 1.3210 H 0 0 0 0 0 0 1.7137 4.8543 1.6234 H 0 0 0 0 0 0 -2.4855 5.6067 2.0345 H 0 0 0 0 0 0 -4.2784 4.3609 2.8719 H 0 0 0 0 0 0 -4.3901 4.5895 1.1088 H 0 0 0 0 0 0 -5.2519 3.2709 1.8924 H 0 0 0 0 0 0 -0.4518 7.1467 3.0235 H 0 0 0 0 0 0 0.5528 10.4718 3.0571 H 0 0 0 0 0 0 1.6736 13.4020 2.6581 H 0 0 0 0 0 0 2.2661 15.7688 3.0429 H 0 0 0 0 0 0 4.1250 15.9631 -0.8475 H 0 0 0 0 0 0 3.5504 13.6100 -1.2617 H 0 0 0 0 0 0 4.0109 17.7508 0.6584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03987828 > 40.5717 > 0.000115596 > 1 > ZINC03987828-5058 $$$$ ZINC03987928 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0988 1.9514 -0.8783 C 0 0 0 0 0 0 -0.1565 2.4471 0.4280 O 0 0 0 0 0 0 -1.0156 3.5154 0.5601 C 0 0 0 0 0 0 -1.6054 4.2051 -0.5278 C 0 0 0 0 0 0 -2.4713 5.2910 -0.2967 C 0 0 0 0 0 0 -2.7539 5.7054 1.0174 C 0 0 0 0 0 0 -2.1629 5.0371 2.1130 C 0 0 0 0 0 0 -1.3065 3.9375 1.8720 C 0 0 0 0 0 0 -2.4367 5.4685 3.4468 N 0 0 0 0 0 0 -3.1006 4.6474 4.3006 C 0 0 0 0 0 0 -3.2788 3.4398 4.1300 O 0 0 0 0 0 0 -3.6250 5.3208 5.5626 C 0 0 1 0 0 0 -3.0459 4.9490 6.4079 H 0 0 0 0 0 0 -3.2465 7.0540 5.3213 S 0 0 0 0 0 0 -2.2683 6.8122 3.8744 C 0 0 0 0 0 0 -1.5285 7.8322 3.3473 C 0 0 0 0 0 0 -1.6160 9.1507 3.8982 C 0 0 0 0 0 0 -1.6921 10.1941 4.3986 N 0 0 0 0 0 0 -0.5818 7.7490 2.2404 C 0 0 0 0 0 0 -0.5403 8.5091 1.2822 O 0 0 0 0 0 0 0.3145 6.7695 2.3472 N 0 0 0 0 0 0 -5.1287 5.0508 5.7783 C 0 0 0 0 0 0 -5.6691 5.6664 7.0629 C 0 0 0 0 0 0 -5.3804 5.0355 8.2931 C 0 0 0 0 0 0 -5.8555 5.5769 9.5027 C 0 0 0 0 0 0 -6.6255 6.7545 9.4911 C 0 0 0 0 0 0 -6.9209 7.3869 8.2687 C 0 0 0 0 0 0 -6.4494 6.8498 7.0549 C 0 0 0 0 0 0 -6.8454 7.6661 5.5836 Cl 0 0 0 0 0 0 0.7634 1.0901 -0.8128 H 0 0 0 0 0 0 0.5910 2.7007 -1.4996 H 0 0 0 0 0 0 -0.8195 1.6224 -1.3668 H 0 0 0 0 0 0 -1.4111 3.9211 -1.5506 H 0 0 0 0 0 0 -2.9172 5.8117 -1.1319 H 0 0 0 0 0 0 -3.4174 6.5440 1.1774 H 0 0 0 0 0 0 -0.8628 3.4027 2.6995 H 0 0 0 0 0 0 0.3105 6.1291 3.1224 H 0 0 0 0 0 0 0.9760 6.6681 1.5925 H 0 0 0 0 0 0 -5.7012 5.3813 4.9119 H 0 0 0 0 0 0 -5.2997 3.9745 5.8340 H 0 0 0 0 0 0 -4.7915 4.1297 8.3151 H 0 0 0 0 0 0 -5.6297 5.0886 10.4403 H 0 0 0 0 0 0 -6.9908 7.1731 10.4178 H 0 0 0 0 0 0 -7.5126 8.2906 8.2587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03987928 > 12_S_14_10_22_13 > 45.8164 > 8.92066e-05 > 1 > 12_S_14_10_22_13 > 12_S_14_10_22_13 > ZINC03987928-5059 $$$$ ZINC03987949 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.4747 0.5658 -3.3753 C 0 0 0 0 0 0 -3.8092 1.8121 -2.5818 C 0 0 0 0 0 0 -5.0982 2.3764 -2.6642 C 0 0 0 0 0 0 -5.4060 3.5391 -1.9342 C 0 0 0 0 0 0 -4.4288 4.1378 -1.1169 C 0 0 0 0 0 0 -3.1382 3.5698 -1.0105 C 0 0 0 0 0 0 -2.8323 2.4140 -1.7608 C 0 0 0 0 0 0 -2.0871 4.1715 -0.1663 C 0 0 0 0 0 0 -2.2245 4.5990 1.0432 N 0 0 0 0 0 0 -3.3927 4.4002 1.7041 N 0 0 0 0 0 0 -3.6873 4.9370 2.9008 C 0 0 0 0 0 0 -2.9011 5.6318 3.5434 O 0 0 0 0 0 0 -5.0769 4.6535 3.4760 C 0 0 0 0 0 0 -6.0962 5.0141 2.4447 C 0 0 0 0 0 0 -6.6222 4.1051 1.6143 N 0 0 0 0 0 0 -7.4809 4.6740 0.6882 N 0 0 0 0 0 0 -7.5812 5.9997 0.8441 C 0 0 0 0 0 0 -6.6685 6.6606 2.1902 S 0 0 0 0 0 0 -8.3874 6.8217 0.0265 N 0 0 0 0 0 0 -8.8195 6.5860 -1.2205 C 0 0 0 0 0 0 -8.4921 5.6230 -1.9114 O 0 0 0 0 0 0 -9.6956 7.6811 -1.7696 C 0 0 0 0 0 0 -10.7636 8.1645 -0.9757 C 0 0 0 0 0 0 -11.6126 9.1825 -1.4481 C 0 0 0 0 0 0 -11.4071 9.7277 -2.7267 C 0 0 0 0 0 0 -10.3572 9.2511 -3.5320 C 0 0 0 0 0 0 -9.4983 8.2305 -3.0684 C 0 0 0 0 0 0 -8.3784 7.7627 -3.9875 C 0 0 0 0 0 0 -3.0879 0.8377 -4.3577 H 0 0 0 0 0 0 -2.7223 -0.0341 -2.8626 H 0 0 0 0 0 0 -4.3601 -0.0554 -3.5152 H 0 0 0 0 0 0 -5.8571 1.9254 -3.2880 H 0 0 0 0 0 0 -6.3952 3.9725 -1.9984 H 0 0 0 0 0 0 -4.6810 5.0398 -0.5784 H 0 0 0 0 0 0 -1.8447 1.9792 -1.6991 H 0 0 0 0 0 0 -1.0955 4.2523 -0.6128 H 0 0 0 0 0 0 -4.0851 3.8462 1.2134 H 0 0 0 0 0 0 -5.1644 3.6000 3.7421 H 0 0 0 0 0 0 -5.2415 5.2441 4.3772 H 0 0 0 0 0 0 -8.6317 7.7229 0.3996 H 0 0 0 0 0 0 -10.9540 7.7417 0.0006 H 0 0 0 0 0 0 -12.4276 9.5388 -0.8344 H 0 0 0 0 0 0 -12.0596 10.5062 -3.0950 H 0 0 0 0 0 0 -10.2168 9.6754 -4.5160 H 0 0 0 0 0 0 -8.5769 6.7503 -4.3413 H 0 0 0 0 0 0 -8.2813 8.4069 -4.8616 H 0 0 0 0 0 0 -7.4190 7.7643 -3.4695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03987949 > 10.6612 > 8.7479e-05 > 1 > ZINC03987949-5060 $$$$ ZINC03988886 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 7.7543 -4.2925 -1.4688 C 0 0 0 0 0 0 6.9168 -3.1287 -1.6692 N 0 0 0 0 0 0 5.5878 -2.9541 -1.3109 C 0 0 0 0 0 0 4.6340 -3.7700 -0.6774 C 0 0 0 0 0 0 3.3376 -3.2688 -0.4594 C 0 0 0 0 0 0 3.0036 -1.9593 -0.8689 C 0 0 0 0 0 0 3.9734 -1.1563 -1.5118 C 0 0 0 0 0 0 5.2834 -1.6354 -1.7408 C 0 0 0 0 0 0 6.4937 -1.1446 -2.3265 C 0 0 0 0 0 0 7.4539 -2.0370 -2.2752 N 0 0 0 0 0 0 1.7506 -1.5154 -0.6610 N 0 0 0 0 0 0 1.1839 -0.3717 -0.2331 C 0 0 0 0 0 0 -0.1696 -0.3888 0.1210 C 0 0 0 0 0 0 -0.7008 0.8324 0.5655 C 0 0 0 0 0 0 0.0480 1.9472 0.6487 N 0 0 0 0 0 0 1.3193 1.8339 0.2917 C 0 0 0 0 0 0 1.9298 0.7443 -0.1430 N 0 0 0 0 0 0 2.1325 2.9373 0.3766 N 0 0 0 0 0 0 2.0095 4.1789 0.8852 C 0 0 0 0 0 0 3.1198 4.7479 1.5474 C 0 0 0 0 0 0 3.0420 6.0501 2.0745 C 0 0 0 0 0 0 1.8481 6.7782 1.9308 C 0 0 0 0 0 0 0.7155 6.2413 1.2639 C 0 0 0 0 0 0 0.8205 4.9319 0.7415 C 0 0 0 0 0 0 -0.2762 7.2718 1.3231 C 0 0 0 0 0 0 0.1673 8.3361 1.9490 N 0 0 0 0 0 0 1.4421 8.0464 2.3206 N 0 0 0 0 0 0 2.1991 9.0493 3.0397 C 0 0 0 0 0 0 -0.9146 -1.5197 0.0407 F 0 0 0 0 0 0 8.1898 -4.2593 -0.4703 H 0 0 0 0 0 0 7.1583 -5.1993 -1.5702 H 0 0 0 0 0 0 8.5559 -4.3155 -2.2081 H 0 0 0 0 0 0 4.8971 -4.7672 -0.3622 H 0 0 0 0 0 0 2.6063 -3.8965 0.0301 H 0 0 0 0 0 0 3.7212 -0.1573 -1.8338 H 0 0 0 0 0 0 6.6849 -0.1804 -2.7743 H 0 0 0 0 0 0 1.0599 -2.2497 -0.5921 H 0 0 0 0 0 0 -1.7366 0.9151 0.8592 H 0 0 0 0 0 0 3.0807 2.6694 0.1714 H 0 0 0 0 0 0 4.0374 4.1884 1.6627 H 0 0 0 0 0 0 3.8856 6.4873 2.5849 H 0 0 0 0 0 0 -0.0311 4.5085 0.2306 H 0 0 0 0 0 0 -1.2828 7.2637 0.9312 H 0 0 0 0 0 0 2.7932 9.6310 2.3350 H 0 0 0 0 0 0 1.5270 9.7183 3.5786 H 0 0 0 0 0 0 2.8634 8.5678 3.7572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03988886 > -106.457 > 9.77304e-05 > 1 > ZINC03988886-5061 $$$$ ZINC03991295 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6622 2.6770 6.6855 C 0 0 0 0 0 0 -0.0544 2.7289 7.9549 C 0 0 0 0 0 0 0.0751 3.9600 8.6293 C 0 0 0 0 0 0 -0.4161 5.1330 8.0277 C 0 0 0 0 0 0 -1.0258 5.0791 6.7590 C 0 0 0 0 0 0 -1.1609 3.8491 6.0738 C 0 0 0 0 0 0 -1.7981 3.7840 4.7489 C 0 0 0 0 0 0 -1.2527 3.0847 3.6502 C 0 0 0 0 0 0 -1.9150 3.0924 2.4010 C 0 0 0 0 0 0 -3.1331 3.7956 2.3016 C 0 0 0 0 0 0 -3.6591 4.4492 3.4327 C 0 0 0 0 0 0 -4.9243 5.2365 3.3450 C 0 0 0 0 0 0 -5.1572 5.9331 2.3711 O 0 0 0 0 0 0 -5.7923 5.1029 4.3427 N 0 0 0 0 0 0 -1.3998 2.4510 1.3296 N 0 0 0 0 0 0 -0.5807 1.2361 1.3950 C 0 0 0 0 0 0 0.8087 1.4730 0.7747 C 0 0 0 0 0 0 0.6486 1.9198 -0.5658 O 0 0 0 0 0 0 -0.0737 3.1431 -0.6470 C 0 0 0 0 0 0 -1.4812 2.9598 -0.0444 C 0 0 0 0 0 0 0.6532 4.0331 9.8695 O 0 0 0 0 0 0 1.9374 3.5718 9.9982 C 0 0 0 0 0 0 2.9997 4.1815 9.2960 C 0 0 0 0 0 0 4.3138 3.6944 9.4418 C 0 0 0 0 0 0 4.5701 2.6024 10.2922 C 0 0 0 0 0 0 3.5143 1.9994 11.0015 C 0 0 0 0 0 0 2.1996 2.4855 10.8570 C 0 0 0 0 0 0 5.8310 2.1325 10.4269 F 0 0 0 0 0 0 -0.7498 1.7191 6.1926 H 0 0 0 0 0 0 0.3156 1.8234 8.4160 H 0 0 0 0 0 0 -0.3146 6.0770 8.5454 H 0 0 0 0 0 0 -1.3707 6.0024 6.3159 H 0 0 0 0 0 0 -0.3014 2.5851 3.7655 H 0 0 0 0 0 0 -3.6860 3.8371 1.3717 H 0 0 0 0 0 0 -5.7006 4.4176 5.0748 H 0 0 0 0 0 0 -6.6554 5.6242 4.2500 H 0 0 0 0 0 0 -1.0878 0.4472 0.8364 H 0 0 0 0 0 0 -0.4816 0.8583 2.4123 H 0 0 0 0 0 0 1.3839 0.5466 0.7715 H 0 0 0 0 0 0 1.3800 2.2022 1.3515 H 0 0 0 0 0 0 0.4722 3.9341 -0.1301 H 0 0 0 0 0 0 -0.1479 3.4412 -1.6933 H 0 0 0 0 0 0 -2.0064 3.9138 -0.0947 H 0 0 0 0 0 0 -2.0512 2.2559 -0.6533 H 0 0 0 0 0 0 2.8091 5.0241 8.6483 H 0 0 0 0 0 0 5.1304 4.1568 8.9073 H 0 0 0 0 0 0 3.7190 1.1665 11.6581 H 0 0 0 0 0 0 1.3921 2.0251 11.4073 H 0 0 0 0 0 0 -2.9724 4.4320 4.5938 N 0 3 0 0 0 0 -3.3538 4.9558 5.3842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 49 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03991295 > 3.93832 > 0.000100985 > 1 > ZINC03991295-5062 $$$$ ZINC03991929 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.6240 -5.5977 -3.2535 C 0 0 0 0 0 0 5.9668 -4.4262 -3.6732 C 0 0 0 0 0 0 4.5795 -4.4444 -3.9070 C 0 0 0 0 0 0 3.8428 -5.6292 -3.7182 C 0 0 0 0 0 0 4.4971 -6.8120 -3.2790 C 0 0 0 0 0 0 5.8917 -6.7860 -3.0629 C 0 0 0 0 0 0 3.7756 -8.0852 -3.0670 C 0 0 0 0 0 0 2.7276 -8.2372 -2.3299 N 0 0 0 0 0 0 2.3533 -7.2293 -1.5003 N 0 0 0 0 0 0 1.1082 -7.0338 -1.0435 C 0 0 0 0 0 0 0.1491 -7.7422 -1.3355 O 0 0 0 0 0 0 0.9033 -5.7912 -0.1827 C 0 0 0 0 0 0 1.1333 -4.5733 -0.9766 N 0 0 0 0 0 0 0.0612 -4.1128 -1.7809 C 0 0 0 0 0 0 0.0686 -3.0170 -2.4867 N 0 0 0 0 0 0 1.2567 -2.3232 -2.4089 C 0 0 0 0 0 0 2.3778 -2.6541 -1.6925 C 0 0 0 0 0 0 2.3152 -3.9112 -0.8976 C 0 0 0 0 0 0 3.2751 -4.3425 -0.2528 O 0 0 0 0 0 0 3.4558 -1.7235 -1.8360 C 0 0 0 0 0 0 3.1200 -0.6876 -2.6718 C 0 0 0 0 0 0 1.4928 -0.8357 -3.2839 S 0 0 0 0 0 0 4.0107 0.4526 -3.0386 C 0 0 0 0 0 0 5.2138 0.5619 -2.0847 C 0 0 0 0 0 0 5.8272 -0.8206 -1.7861 C 0 0 0 0 0 0 4.8051 -1.7997 -1.1698 C 0 0 0 0 0 0 2.4993 -5.6014 -3.9709 O 0 0 0 0 0 0 7.6903 -5.5847 -3.0778 H 0 0 0 0 0 0 6.5242 -3.5125 -3.8200 H 0 0 0 0 0 0 4.0763 -3.5439 -4.2317 H 0 0 0 0 0 0 6.4077 -7.6786 -2.7386 H 0 0 0 0 0 0 4.1582 -8.9606 -3.5929 H 0 0 0 0 0 0 3.0707 -6.5496 -1.2744 H 0 0 0 0 0 0 1.5548 -5.8511 0.6909 H 0 0 0 0 0 0 -0.1116 -5.7993 0.2186 H 0 0 0 0 0 0 -0.8135 -4.7658 -1.7624 H 0 0 0 0 0 0 4.3669 0.3041 -4.0585 H 0 0 0 0 0 0 3.4476 1.3866 -3.0414 H 0 0 0 0 0 0 5.9614 1.2402 -2.4968 H 0 0 0 0 0 0 4.8822 1.0033 -1.1438 H 0 0 0 0 0 0 6.6962 -0.7271 -1.1342 H 0 0 0 0 0 0 6.1925 -1.2397 -2.7243 H 0 0 0 0 0 0 4.6902 -1.5743 -0.1091 H 0 0 0 0 0 0 5.2051 -2.8128 -1.2187 H 0 0 0 0 0 0 2.0891 -6.4505 -3.8549 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03991929 > -2.07433 > 0.000183492 > 1 > ZINC03991929-5063 $$$$ ZINC03991930 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.5752 -5.6422 -5.5026 C 0 0 0 0 0 0 6.5474 -4.9129 -4.7914 C 0 0 0 0 0 0 6.7088 -5.1244 -3.4097 C 0 0 0 0 0 0 5.8932 -6.0626 -2.7542 C 0 0 0 0 0 0 4.9005 -6.8178 -3.4488 C 0 0 0 0 0 0 4.7622 -6.5837 -4.8379 C 0 0 0 0 0 0 4.2576 -7.6556 -2.4759 C 0 0 0 0 0 0 4.8468 -7.4320 -1.2576 C 0 0 0 0 0 0 5.8235 -6.4637 -1.4320 N 0 0 0 0 0 0 6.3915 -6.1052 -0.6778 H 0 0 0 0 0 0 3.1584 -8.5972 -2.7554 C 0 0 0 0 0 0 2.0499 -8.6476 -2.0989 N 0 0 0 0 0 0 1.8320 -7.7117 -1.1456 N 0 0 0 0 0 0 0.6579 -7.4774 -0.5448 C 0 0 0 0 0 0 -0.3477 -8.1667 -0.6885 O 0 0 0 0 0 0 0.6013 -6.2157 0.3114 C 0 0 0 0 0 0 0.7917 -5.0295 -0.5390 N 0 0 0 0 0 0 -0.3447 -4.5497 -1.2371 C 0 0 0 0 0 0 -0.3612 -3.5030 -2.0134 N 0 0 0 0 0 0 0.8666 -2.8895 -2.1326 C 0 0 0 0 0 0 2.0461 -3.2454 -1.5307 C 0 0 0 0 0 0 2.0038 -4.4234 -0.6210 C 0 0 0 0 0 0 3.0015 -4.8492 -0.0323 O 0 0 0 0 0 0 3.1564 -2.4195 -1.8960 C 0 0 0 0 0 0 2.7827 -1.4271 -2.7680 C 0 0 0 0 0 0 1.0818 -1.4921 -3.1503 S 0 0 0 0 0 0 3.6935 -0.3979 -3.3510 C 0 0 0 0 0 0 5.0298 -0.3241 -2.5904 C 0 0 0 0 0 0 5.5698 -1.7291 -2.2577 C 0 0 0 0 0 0 4.5768 -2.5564 -1.4142 C 0 0 0 0 0 0 5.4495 -5.4762 -6.5639 H 0 0 0 0 0 0 7.1662 -4.1914 -5.3069 H 0 0 0 0 0 0 7.4515 -4.5658 -2.8610 H 0 0 0 0 0 0 4.0158 -7.1294 -5.3953 H 0 0 0 0 0 0 4.6499 -7.8782 -0.2912 H 0 0 0 0 0 0 3.2926 -9.2852 -3.5908 H 0 0 0 0 0 0 2.6034 -7.0718 -0.9981 H 0 0 0 0 0 0 1.3450 -6.2880 1.1066 H 0 0 0 0 0 0 -0.3621 -6.1724 0.8225 H 0 0 0 0 0 0 -1.2464 -5.1425 -1.0704 H 0 0 0 0 0 0 3.8837 -0.6518 -4.3944 H 0 0 0 0 0 0 3.2082 0.5787 -3.3546 H 0 0 0 0 0 0 5.7588 0.2488 -3.1642 H 0 0 0 0 0 0 4.8775 0.2180 -1.6561 H 0 0 0 0 0 0 6.5323 -1.6657 -1.7499 H 0 0 0 0 0 0 5.7525 -2.2544 -3.1963 H 0 0 0 0 0 0 4.6330 -2.2323 -0.3747 H 0 0 0 0 0 0 4.8866 -3.6011 -1.4214 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03991930 > -5.07366 > 0.000125908 > 1 > ZINC03991930-5064 $$$$ ZINC03991954 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.1237 7.7773 0.8972 C 0 0 0 0 0 0 -1.1344 6.2817 0.6584 C 0 0 0 0 0 0 -0.6848 5.7582 -0.5708 C 0 0 0 0 0 0 -0.6909 4.3676 -0.7919 C 0 0 0 0 0 0 -1.1343 3.4879 0.2192 C 0 0 0 0 0 0 -1.5991 4.0160 1.4426 C 0 0 0 0 0 0 -1.5936 5.4066 1.6637 C 0 0 0 0 0 0 -1.1390 2.1109 0.0039 N 0 0 0 0 0 0 -0.0512 1.4750 0.2859 C 0 0 0 0 0 0 -0.0919 0.1001 0.0707 N 0 0 0 0 0 0 0.9246 -0.7612 -0.0769 C 0 0 0 0 0 0 0.7033 -1.9441 -0.3113 O 0 0 0 0 0 0 2.3645 -0.2778 0.0314 C 0 0 0 0 0 0 2.5167 0.6511 1.2380 C 0 0 2 0 0 0 2.1115 0.1509 2.1194 H 0 0 0 0 0 0 1.5208 2.1450 0.9714 S 0 0 0 0 0 0 3.9943 0.9254 1.5542 C 0 0 0 0 0 0 4.7787 -0.0185 1.5988 O 0 0 0 0 0 0 4.3444 2.2046 1.7724 N 0 0 0 0 0 0 5.6113 2.7825 2.0628 C 0 0 0 0 0 0 6.7634 2.0372 2.4170 C 0 0 0 0 0 0 7.9772 2.6945 2.6976 C 0 0 0 0 0 0 8.0539 4.0982 2.6331 C 0 0 0 0 0 0 6.9119 4.8458 2.2903 C 0 0 0 0 0 0 5.6964 4.1931 2.0088 C 0 0 0 0 0 0 4.3085 5.1393 1.5957 Cl 0 0 0 0 0 0 -1.9076 8.0663 1.5978 H 0 0 0 0 0 0 -0.1626 8.0850 1.3097 H 0 0 0 0 0 0 -1.2887 8.3208 -0.0336 H 0 0 0 0 0 0 -0.3355 6.4196 -1.3502 H 0 0 0 0 0 0 -0.3498 3.9779 -1.7399 H 0 0 0 0 0 0 -1.9583 3.3548 2.2177 H 0 0 0 0 0 0 -1.9455 5.7967 2.6077 H 0 0 0 0 0 0 -1.0023 -0.3006 -0.0918 H 0 0 0 0 0 0 3.0107 -1.1525 0.1260 H 0 0 0 0 0 0 2.6508 0.2247 -0.8930 H 0 0 0 0 0 0 3.5970 2.8766 1.6578 H 0 0 0 0 0 0 6.7457 0.9604 2.4868 H 0 0 0 0 0 0 8.8508 2.1167 2.9646 H 0 0 0 0 0 0 8.9861 4.6006 2.8488 H 0 0 0 0 0 0 6.9658 5.9235 2.2430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03991954 > 14_S_16_17_13_15 > -34.2834 > 0.000113679 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC03991954-5065 $$$$ ZINC03991955 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.5435 1.9866 -4.2006 C 0 0 0 0 0 0 -3.5896 1.2894 -3.2531 C 0 0 0 0 0 0 -2.5536 0.4787 -3.7596 C 0 0 0 0 0 0 -1.6681 -0.1705 -2.8780 C 0 0 0 0 0 0 -1.8053 -0.0072 -1.4831 C 0 0 0 0 0 0 -2.8566 0.7883 -0.9781 C 0 0 0 0 0 0 -3.7418 1.4380 -1.8595 C 0 0 0 0 0 0 -0.9263 -0.6499 -0.6131 N 0 0 0 0 0 0 0.1073 0.0224 -0.2298 C 0 0 0 0 0 0 0.9712 -0.6514 0.6292 N 0 0 0 0 0 0 1.8966 -0.1499 1.4593 C 0 0 0 0 0 0 2.5417 -0.8951 2.1885 O 0 0 0 0 0 0 2.1472 1.3510 1.5156 C 0 0 0 0 0 0 2.2174 1.9247 0.0987 C 0 0 1 0 0 0 2.9341 1.3407 -0.4814 H 0 0 0 0 0 0 0.6016 1.7311 -0.7054 S 0 0 0 0 0 0 2.7536 3.3637 0.1005 C 0 0 0 0 0 0 3.7648 3.6213 0.7482 O 0 0 0 0 0 0 2.0744 4.2692 -0.6243 N 0 0 0 0 0 0 2.2949 5.6623 -0.8092 C 0 0 0 0 0 0 3.4777 6.3389 -0.4206 C 0 0 0 0 0 0 3.6146 7.7218 -0.6512 C 0 0 0 0 0 0 2.5785 8.4417 -1.2747 C 0 0 0 0 0 0 1.4042 7.7751 -1.6712 C 0 0 0 0 0 0 1.2629 6.3929 -1.4426 C 0 0 0 0 0 0 -0.1898 5.6003 -1.9460 Cl 0 0 0 0 0 0 -5.4102 1.3541 -4.3939 H 0 0 0 0 0 0 -4.8926 2.9289 -3.7773 H 0 0 0 0 0 0 -4.0581 2.2055 -5.1520 H 0 0 0 0 0 0 -2.4346 0.3480 -4.8253 H 0 0 0 0 0 0 -0.8804 -0.7930 -3.2768 H 0 0 0 0 0 0 -2.9857 0.9052 0.0880 H 0 0 0 0 0 0 -4.5391 2.0475 -1.4598 H 0 0 0 0 0 0 0.8283 -1.6450 0.7187 H 0 0 0 0 0 0 1.3595 1.8304 2.0976 H 0 0 0 0 0 0 3.0818 1.5200 2.0537 H 0 0 0 0 0 0 1.2358 3.9181 -1.0678 H 0 0 0 0 0 0 4.2995 5.8230 0.0518 H 0 0 0 0 0 0 4.5199 8.2289 -0.3490 H 0 0 0 0 0 0 2.6855 9.5025 -1.4509 H 0 0 0 0 0 0 0.6082 8.3235 -2.1531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03991955 > 14_R_16_17_13_15 > -34.2848 > 0.000108163 > 1 > 14_R_16_17_13_15 > 14_R_16_17_13_15 > ZINC03991955-5066 $$$$ ZINC03991970 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.2901 4.0593 3.0259 C 0 0 0 0 0 0 -4.0442 3.6159 2.3314 C 0 0 0 0 0 0 -3.8507 2.4649 1.6023 C 0 0 0 0 0 0 -2.5131 2.3889 1.0801 C 0 0 0 0 0 0 -1.7273 3.4622 1.4169 C 0 0 0 0 0 0 -2.6087 4.6054 2.3844 S 0 0 0 0 0 0 -0.4084 3.6887 1.0899 N 0 0 0 0 0 0 0.1177 2.7409 0.3682 C 0 0 0 0 0 0 -0.5649 1.5816 -0.0713 N 0 0 0 0 0 0 -1.8556 1.3247 0.2624 C 0 0 0 0 0 0 -2.4115 0.2719 -0.0594 O 0 0 0 0 0 0 0.1780 0.6574 -0.9409 C 0 0 0 0 0 0 1.0257 -0.2767 -0.0862 C 0 0 0 0 0 0 2.2368 -0.0953 0.0032 O 0 0 0 0 0 0 0.3487 -1.2298 0.5680 N 0 0 0 0 0 0 0.8969 -2.1095 1.4426 N 0 0 0 0 0 0 0.1168 -2.8691 2.1333 C 0 0 0 0 0 0 -1.3552 -2.9060 2.0207 C 0 0 0 0 0 0 -1.9525 -3.2480 0.7856 C 0 0 0 0 0 0 -3.3534 -3.2868 0.6539 C 0 0 0 0 0 0 -4.1689 -2.9955 1.7620 C 0 0 0 0 0 0 -3.5842 -2.6630 2.9982 C 0 0 0 0 0 0 -2.1835 -2.6140 3.1343 C 0 0 0 0 0 0 -1.6663 -2.2604 4.3503 O 0 0 0 0 0 0 -4.8626 1.4297 1.3786 C 0 0 0 0 0 0 -5.3609 0.6871 2.4696 C 0 0 0 0 0 0 -6.3635 -0.2823 2.2721 C 0 0 0 0 0 0 -6.8696 -0.5182 0.9792 C 0 0 0 0 0 0 -6.3745 0.2186 -0.1141 C 0 0 0 0 0 0 -5.3776 1.1935 0.0865 C 0 0 0 0 0 0 -5.2666 5.1292 3.2335 H 0 0 0 0 0 0 -6.1701 3.8578 2.4143 H 0 0 0 0 0 0 -5.4107 3.5345 3.9735 H 0 0 0 0 0 0 1.1595 2.7888 0.0447 H 0 0 0 0 0 0 -0.4769 0.0693 -1.5865 H 0 0 0 0 0 0 0.8305 1.2066 -1.6220 H 0 0 0 0 0 0 -0.6599 -1.2725 0.4708 H 0 0 0 0 0 0 0.5709 -3.5275 2.8747 H 0 0 0 0 0 0 -1.3345 -3.4834 -0.0694 H 0 0 0 0 0 0 -3.8032 -3.5373 -0.2962 H 0 0 0 0 0 0 -5.2443 -3.0177 1.6628 H 0 0 0 0 0 0 -4.2150 -2.4312 3.8440 H 0 0 0 0 0 0 -0.7372 -2.0853 4.3390 H 0 0 0 0 0 0 -4.9735 0.8655 3.4623 H 0 0 0 0 0 0 -6.7407 -0.8459 3.1128 H 0 0 0 0 0 0 -7.6370 -1.2631 0.8260 H 0 0 0 0 0 0 -6.7608 0.0397 -1.1068 H 0 0 0 0 0 0 -5.0049 1.7607 -0.7536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03991970 > 3.39423 > 9.06252e-05 > 1 > ZINC03991970-5067 $$$$ ZINC03991976 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1234 10.5419 1.3133 C 0 0 0 0 0 0 1.8353 11.1436 1.8011 C 0 0 0 0 0 0 1.6475 11.6364 3.0726 C 0 0 0 0 0 0 0.0245 12.2432 3.3001 S 0 0 0 0 0 0 -0.4135 11.8284 1.6703 C 0 0 0 0 0 0 0.6456 11.2645 1.0100 C 0 0 0 0 0 0 0.3997 10.8401 -0.3970 C 0 0 0 0 0 0 1.2493 10.2608 -1.0789 O 0 0 0 0 0 0 -0.8542 11.0844 -0.8549 N 0 0 0 0 0 0 -1.8585 11.6573 -0.0362 C 0 0 0 0 0 0 -1.6874 12.0509 1.1948 N 0 0 0 0 0 0 -1.2065 10.7993 -2.2564 C 0 0 0 0 0 0 -1.8827 9.4362 -2.3678 C 0 0 0 0 0 0 -3.0653 9.3560 -2.6872 O 0 0 0 0 0 0 -1.1325 8.3841 -2.0114 N 0 0 0 0 0 0 -1.5727 7.1020 -1.9336 N 0 0 0 0 0 0 -1.2201 6.3954 -0.9137 C 0 0 0 0 0 0 -0.6055 6.9448 0.3199 C 0 0 0 0 0 0 0.6931 6.5440 0.7482 C 0 0 0 0 0 0 1.4836 5.6228 0.0129 C 0 0 0 0 0 0 2.7697 5.2599 0.4565 C 0 0 0 0 0 0 3.2897 5.8102 1.6409 C 0 0 0 0 0 0 2.5218 6.7248 2.3830 C 0 0 0 0 0 0 1.2332 7.0920 1.9440 C 0 0 0 0 0 0 0.4902 8.0137 2.7050 C 0 0 0 0 0 0 -0.7900 8.4046 2.2845 C 0 0 0 0 0 0 -1.3365 7.8839 1.1000 C 0 0 0 0 0 0 -2.5782 8.3261 0.7296 O 0 0 0 0 0 0 2.6309 11.6906 4.1952 C 0 0 0 0 0 0 3.5074 11.0855 0.4499 H 0 0 0 0 0 0 3.9029 10.5498 2.0741 H 0 0 0 0 0 0 2.9799 9.5050 1.0084 H 0 0 0 0 0 0 -2.8261 11.7568 -0.5318 H 0 0 0 0 0 0 -0.3364 10.8212 -2.9151 H 0 0 0 0 0 0 -1.8799 11.5637 -2.6480 H 0 0 0 0 0 0 -0.1929 8.5505 -1.6676 H 0 0 0 0 0 0 -1.4124 5.3223 -0.9375 H 0 0 0 0 0 0 1.1274 5.1810 -0.9059 H 0 0 0 0 0 0 3.3598 4.5584 -0.1159 H 0 0 0 0 0 0 4.2771 5.5315 1.9802 H 0 0 0 0 0 0 2.9284 7.1450 3.2917 H 0 0 0 0 0 0 0.9002 8.4397 3.6094 H 0 0 0 0 0 0 -1.3488 9.1246 2.8660 H 0 0 0 0 0 0 -2.8565 8.0005 -0.1199 H 0 0 0 0 0 0 2.1887 12.1374 5.0861 H 0 0 0 0 0 0 2.9735 10.6901 4.4590 H 0 0 0 0 0 0 3.5002 12.2880 3.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03991976 > 1.91548 > 0.000142702 > 1 > ZINC03991976-5068 $$$$ ZINC03992361 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9367 6.7008 -0.2195 C 0 0 0 0 0 0 1.9203 5.6230 -0.6357 C 0 0 0 0 0 0 1.6342 5.7521 -2.1445 C 0 0 0 0 0 0 2.3871 4.1893 -0.2640 C 0 0 1 0 0 0 3.3173 3.9966 -0.8014 H 0 0 0 0 0 0 2.6537 3.9722 1.2385 C 0 0 0 0 0 0 1.4479 4.1586 1.9606 O 0 0 0 0 0 0 1.4114 3.2008 -0.6900 N 0 0 0 0 0 0 1.6502 1.8799 -0.9420 C 0 0 0 0 0 0 2.8994 1.5061 -1.1634 N 0 0 0 0 0 0 3.0961 0.2055 -1.4193 C 0 0 0 0 0 0 2.0344 -0.7104 -1.4347 C 0 0 0 0 0 0 2.1939 -2.1318 -1.6973 C 0 0 0 0 0 0 1.1408 -2.9730 -1.6986 C 0 0 0 0 0 0 -0.2093 -2.4781 -1.3728 C 0 0 0 0 0 0 -1.1661 -3.2483 -1.2516 O 0 0 0 0 0 0 -0.3513 -1.1307 -1.1876 N 0 0 0 0 0 0 0.7483 -0.2110 -1.1821 C 0 0 0 0 0 0 0.5823 1.1057 -0.9295 N 0 0 0 0 0 0 -1.6887 -0.5761 -0.9215 C 0 0 0 0 0 0 1.3762 -4.4062 -1.9452 C 0 0 0 0 0 0 2.0700 -5.1626 -0.9753 C 0 0 0 0 0 0 2.2912 -6.5389 -1.1763 C 0 0 0 0 0 0 1.8207 -7.1632 -2.3474 C 0 0 0 0 0 0 1.1327 -6.4101 -3.3187 C 0 0 0 0 0 0 0.9081 -5.0327 -3.1257 C 0 0 0 0 0 0 0.0990 -4.1383 -4.3653 Cl 0 0 0 0 0 0 2.6159 7.6897 -0.5485 H 0 0 0 0 0 0 3.0476 6.7540 0.8631 H 0 0 0 0 0 0 3.9190 6.5103 -0.6526 H 0 0 0 0 0 0 0.9890 5.8320 -0.1064 H 0 0 0 0 0 0 0.8354 5.0821 -2.4634 H 0 0 0 0 0 0 1.3215 6.7638 -2.4034 H 0 0 0 0 0 0 2.5186 5.5141 -2.7361 H 0 0 0 0 0 0 3.0299 2.9636 1.4178 H 0 0 0 0 0 0 3.4205 4.6519 1.6098 H 0 0 0 0 0 0 1.6115 3.9805 2.8743 H 0 0 0 0 0 0 0.4891 3.3663 -0.3201 H 0 0 0 0 0 0 4.1127 -0.1085 -1.6055 H 0 0 0 0 0 0 3.1887 -2.4980 -1.9093 H 0 0 0 0 0 0 -1.8408 0.3479 -1.4801 H 0 0 0 0 0 0 -2.5094 -1.2377 -1.2011 H 0 0 0 0 0 0 -1.7874 -0.3469 0.1394 H 0 0 0 0 0 0 2.4234 -4.6908 -0.0699 H 0 0 0 0 0 0 2.8168 -7.1167 -0.4294 H 0 0 0 0 0 0 1.9870 -8.2196 -2.5022 H 0 0 0 0 0 0 0.7766 -6.8875 -4.2197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03992361 > 4_S_8_6_2_5 > -101.28 > 8.7526e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03992361-5069 $$$$ ZINC03992797 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.4598 0.8432 -2.1245 C 0 0 0 0 0 0 -0.5085 0.1509 -1.1692 C 0 0 0 0 0 0 0.5131 0.7198 -0.5078 C 0 0 0 0 0 0 0.9324 2.1777 -0.5808 C 0 0 0 0 0 0 1.0780 2.7829 0.7411 N 0 0 0 0 0 0 0.1258 3.4463 1.4996 C 0 0 0 0 0 0 0.6057 3.6675 2.7275 C 0 0 0 0 0 0 1.8732 3.1436 2.7941 N 0 0 0 0 0 0 2.4825 3.1372 3.5963 H 0 0 0 0 0 0 2.1728 2.5653 1.5732 C 0 0 0 0 0 0 3.2400 1.9089 1.2591 N 0 0 0 0 0 0 4.1294 1.7491 2.3720 N 0 0 0 0 0 0 4.3744 0.5447 2.7333 C 0 0 0 0 0 0 3.9253 -0.7493 2.1364 C 0 0 0 0 0 0 3.9178 -0.9456 0.7340 C 0 0 0 0 0 0 3.4899 -2.1621 0.1699 C 0 0 0 0 0 0 3.0758 -3.2129 1.0062 C 0 0 0 0 0 0 3.0987 -3.0462 2.4027 C 0 0 0 0 0 0 3.5244 -1.8265 2.9701 C 0 0 0 0 0 0 3.5294 -1.7117 4.3336 O 0 0 0 0 0 0 -0.0945 4.2980 3.7356 N 0 0 0 0 0 0 -1.4095 4.7416 3.4654 C 0 0 0 0 0 0 -2.0792 5.3077 4.3325 O 0 0 0 0 0 0 -1.9266 4.5110 2.1675 N 0 0 0 0 0 0 -1.2228 3.8657 1.1170 C 0 0 0 0 0 0 -1.7226 3.6892 0.0037 O 0 0 0 0 0 0 -3.2771 4.9781 1.9286 C 0 0 0 0 0 0 0.4142 4.5398 5.0586 C 0 0 0 0 0 0 -0.8709 -1.5282 -0.9954 Cl 0 0 0 0 0 0 -0.9068 1.3962 -2.8836 H 0 0 0 0 0 0 -2.1045 0.1268 -2.6342 H 0 0 0 0 0 0 -2.0960 1.5429 -1.5824 H 0 0 0 0 0 0 1.1171 0.0988 0.1392 H 0 0 0 0 0 0 1.8929 2.2215 -1.0965 H 0 0 0 0 0 0 0.2491 2.7557 -1.2003 H 0 0 0 0 0 0 4.9897 0.4164 3.6276 H 0 0 0 0 0 0 4.2423 -0.1490 0.0798 H 0 0 0 0 0 0 3.4819 -2.2863 -0.9037 H 0 0 0 0 0 0 2.7458 -4.1478 0.5766 H 0 0 0 0 0 0 2.7839 -3.8662 3.0311 H 0 0 0 0 0 0 3.2224 -2.4860 4.7798 H 0 0 0 0 0 0 -3.9273 4.4544 2.6315 H 0 0 0 0 0 0 -3.2832 6.0541 2.1113 H 0 0 0 0 0 0 -3.5947 4.7753 0.9063 H 0 0 0 0 0 0 0.3946 5.6188 5.2239 H 0 0 0 0 0 0 -0.2361 4.0123 5.7590 H 0 0 0 0 0 0 1.4333 4.1617 5.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03992797 > 12.2586 > 6.06955e-05 > 1 > ZINC03992797-5070 $$$$ ZINC03992809 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0373 7.6975 -1.0140 C 0 0 0 0 0 0 1.0742 6.1701 -1.0882 C 0 0 0 0 0 0 0.1242 5.6554 -0.1668 O 0 0 0 0 0 0 -0.0217 4.2889 -0.0707 C 0 0 0 0 0 0 -0.9815 3.8133 0.8427 C 0 0 0 0 0 0 -1.2022 2.4331 1.0107 C 0 0 0 0 0 0 -0.4615 1.4955 0.2533 C 0 0 0 0 0 0 0.5088 1.9681 -0.6545 C 0 0 0 0 0 0 0.7269 3.3495 -0.8206 C 0 0 0 0 0 0 -0.6069 0.0865 0.3729 N 0 0 0 0 0 0 -1.6136 -0.6352 0.8997 C 0 0 0 0 0 0 -2.6264 -0.1440 1.3913 O 0 0 0 0 0 0 -1.4630 -2.1637 0.8744 C 0 0 1 0 0 0 -1.2235 -2.4537 1.8991 H 0 0 0 0 0 0 -2.7649 -2.8538 0.4601 C 0 0 0 0 0 0 -2.6712 -4.3486 0.7313 C 0 0 0 0 0 0 -3.6259 -4.9296 1.2353 O 0 0 0 0 0 0 -1.5581 -5.0245 0.4148 N 0 0 0 0 0 0 -0.3996 -4.5709 -0.2299 C 0 0 0 0 0 0 0.4131 -5.4099 -0.7917 N 0 0 0 0 0 0 0.1186 -6.7764 -0.7722 C 0 0 0 0 0 0 0.6962 -7.6070 0.2107 C 0 0 0 0 0 0 0.3951 -8.9820 0.2442 C 0 0 0 0 0 0 -0.4780 -9.5392 -0.7122 C 0 0 0 0 0 0 -1.0451 -8.7139 -1.7044 C 0 0 0 0 0 0 -0.7434 -7.3391 -1.7381 C 0 0 0 0 0 0 -0.8052 -11.0176 -0.6744 C 0 0 0 0 0 0 -0.1095 -2.7636 -0.1779 S 0 0 0 0 0 0 0.0465 8.0756 -1.2667 H 0 0 0 0 0 0 1.2819 8.0447 -0.0100 H 0 0 0 0 0 0 1.7529 8.1404 -1.7066 H 0 0 0 0 0 0 2.0759 5.8151 -0.8407 H 0 0 0 0 0 0 0.8357 5.8463 -2.1025 H 0 0 0 0 0 0 -1.5559 4.5187 1.4250 H 0 0 0 0 0 0 -1.9415 2.1230 1.7335 H 0 0 0 0 0 0 1.0949 1.2754 -1.2404 H 0 0 0 0 0 0 1.4760 3.6632 -1.5307 H 0 0 0 0 0 0 0.1262 -0.4658 -0.0457 H 0 0 0 0 0 0 -3.6144 -2.4607 1.0218 H 0 0 0 0 0 0 -2.9830 -2.6870 -0.5951 H 0 0 0 0 0 0 -1.6209 -6.0208 0.5655 H 0 0 0 0 0 0 1.3714 -7.1913 0.9447 H 0 0 0 0 0 0 0.8398 -9.6062 1.0057 H 0 0 0 0 0 0 -1.7117 -9.1312 -2.4454 H 0 0 0 0 0 0 -1.1794 -6.7173 -2.5068 H 0 0 0 0 0 0 0.0228 -11.5898 -0.2549 H 0 0 0 0 0 0 -1.6893 -11.1916 -0.0608 H 0 0 0 0 0 0 -1.0019 -11.3986 -1.6770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03992809 > 13_R_28_11_15_14 > -30.0743 > 9.52996e-05 > 1 > 13_R_28_11_15_14 > 13_R_28_11_15_14 > ZINC03992809-5071 $$$$ ZINC03992810 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.0597 -0.8224 -0.3341 C 0 0 0 0 0 0 2.5426 -0.6311 -0.2944 C 0 0 0 0 0 0 2.2673 0.7621 -0.3104 O 0 0 0 0 0 0 0.9517 1.1686 -0.2702 C 0 0 0 0 0 0 0.7137 2.5559 -0.2740 C 0 0 0 0 0 0 -0.5982 3.0642 -0.2343 C 0 0 0 0 0 0 -1.7038 2.1904 -0.1836 C 0 0 0 0 0 0 -1.4712 0.7945 -0.1902 C 0 0 0 0 0 0 -0.1572 0.2890 -0.2297 C 0 0 0 0 0 0 -2.9960 2.7829 -0.1598 N 0 0 0 0 0 0 -4.1927 2.2397 0.1311 C 0 0 0 0 0 0 -4.3550 1.0685 0.4638 O 0 0 0 0 0 0 -5.4166 3.1637 0.0633 C 0 0 2 0 0 0 -5.7705 3.2609 1.0913 H 0 0 0 0 0 0 -6.5312 2.5480 -0.7842 C 0 0 0 0 0 0 -7.8243 3.3263 -0.5878 C 0 0 0 0 0 0 -8.8789 2.7158 -0.4541 O 0 0 0 0 0 0 -7.8106 4.6664 -0.5702 N 0 0 0 0 0 0 -6.7391 5.5447 -0.7819 C 0 0 0 0 0 0 -6.9551 6.7821 -1.1016 N 0 0 0 0 0 0 -8.2678 7.2371 -1.2560 C 0 0 0 0 0 0 -8.9489 7.0623 -2.4800 C 0 0 0 0 0 0 -10.2752 7.5120 -2.6242 C 0 0 0 0 0 0 -10.9280 8.1482 -1.5489 C 0 0 0 0 0 0 -10.2430 8.3412 -0.3320 C 0 0 0 0 0 0 -8.9168 7.8909 -0.1878 C 0 0 0 0 0 0 -12.3537 8.6349 -1.7053 C 0 0 0 0 0 0 -5.0660 4.8417 -0.5356 S 0 0 0 0 0 0 4.3206 -1.8806 -0.3235 H 0 0 0 0 0 0 4.4845 -0.3804 -1.2355 H 0 0 0 0 0 0 4.5343 -0.3504 0.5263 H 0 0 0 0 0 0 2.1387 -1.0892 0.6099 H 0 0 0 0 0 0 2.0887 -1.1191 -1.1584 H 0 0 0 0 0 0 1.5517 3.2365 -0.3077 H 0 0 0 0 0 0 -0.7412 4.1347 -0.2382 H 0 0 0 0 0 0 -2.2833 0.0839 -0.1722 H 0 0 0 0 0 0 -0.0301 -0.7823 -0.2305 H 0 0 0 0 0 0 -3.0262 3.7706 -0.3633 H 0 0 0 0 0 0 -6.2669 2.5418 -1.8420 H 0 0 0 0 0 0 -6.7113 1.5095 -0.4995 H 0 0 0 0 0 0 -8.7249 5.0898 -0.5068 H 0 0 0 0 0 0 -8.4569 6.5801 -3.3125 H 0 0 0 0 0 0 -10.7868 7.3690 -3.5652 H 0 0 0 0 0 0 -10.7295 8.8386 0.4946 H 0 0 0 0 0 0 -8.3992 8.0484 0.7476 H 0 0 0 0 0 0 -12.3623 9.6576 -2.0831 H 0 0 0 0 0 0 -12.9057 8.0055 -2.4039 H 0 0 0 0 0 0 -12.8791 8.6166 -0.7501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03992810 > 13_S_28_11_15_14 > -30.4065 > 9.59662e-05 > 1 > 13_S_28_11_15_14 > 13_S_28_11_15_14 > ZINC03992810-5072 $$$$ ZINC03992838 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.0706 -0.0410 -1.6527 C 0 0 0 0 0 0 -5.6959 1.1364 -0.9528 O 0 0 0 0 0 0 -4.8051 1.0173 0.0913 C 0 0 0 0 0 0 -4.2480 -0.2069 0.5292 C 0 0 0 0 0 0 -3.3397 -0.2334 1.6043 C 0 0 0 0 0 0 -2.9709 0.9600 2.2718 C 0 0 0 0 0 0 -3.5416 2.1865 1.8442 C 0 0 0 0 0 0 -4.4372 2.2023 0.7554 C 0 0 0 0 0 0 -3.2129 3.4064 2.4541 N 0 0 0 0 0 0 -3.5917 3.6597 3.6676 C 0 0 0 0 0 0 -4.4001 2.7571 4.3701 N 0 0 0 0 0 0 -4.5247 2.6002 5.6946 C 0 0 0 0 0 0 -5.1816 1.6705 6.1508 O 0 0 0 0 0 0 -3.8502 3.5781 6.6460 C 0 0 0 0 0 0 -4.0403 5.0101 6.1412 C 0 0 2 0 0 0 -5.1023 5.1767 5.9511 H 0 0 0 0 0 0 -3.1823 5.2103 4.5524 S 0 0 0 0 0 0 -3.6435 6.0324 7.2147 C 0 0 0 0 0 0 -4.1600 5.9527 8.3262 O 0 0 0 0 0 0 -2.7552 6.9807 6.8629 N 0 0 0 0 0 0 -2.2055 8.0450 7.6285 C 0 0 0 0 0 0 -1.5543 9.0771 6.9182 C 0 0 0 0 0 0 -0.9706 10.1598 7.6045 C 0 0 0 0 0 0 -1.0260 10.2169 9.0085 C 0 0 0 0 0 0 -1.6624 9.1890 9.7266 C 0 0 0 0 0 0 -2.2474 8.1047 9.0437 C 0 0 0 0 0 0 -0.4638 11.2570 9.6664 F 0 0 0 0 0 0 -2.0849 0.9988 3.3297 O 0 0 0 0 0 0 -1.5862 -0.2282 3.8406 C 0 0 0 0 0 0 -6.7681 0.2204 -2.4484 H 0 0 0 0 0 0 -5.2076 -0.5212 -2.1159 H 0 0 0 0 0 0 -6.5722 -0.7527 -0.9957 H 0 0 0 0 0 0 -4.4967 -1.1427 0.0532 H 0 0 0 0 0 0 -2.9352 -1.1900 1.8951 H 0 0 0 0 0 0 -4.8548 3.1404 0.4199 H 0 0 0 0 0 0 -4.8158 2.0169 3.8266 H 0 0 0 0 0 0 -4.2898 3.4505 7.6372 H 0 0 0 0 0 0 -2.7930 3.3266 6.7356 H 0 0 0 0 0 0 -2.4681 6.9408 5.8962 H 0 0 0 0 0 0 -1.4997 9.0539 5.8396 H 0 0 0 0 0 0 -0.4779 10.9500 7.0579 H 0 0 0 0 0 0 -1.6987 9.2328 10.8049 H 0 0 0 0 0 0 -2.7151 7.3301 9.6322 H 0 0 0 0 0 0 -2.3944 -0.8749 4.1854 H 0 0 0 0 0 0 -0.9411 -0.0248 4.6952 H 0 0 0 0 0 0 -0.9894 -0.7568 3.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03992838 > 15_S_17_18_14_16 > -28.9016 > 5.86687e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03992838-5073 $$$$ ZINC03992839 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2928 1.5431 2.6198 C 0 0 0 0 0 0 3.0887 2.2955 2.6017 O 0 0 0 0 0 0 1.9451 1.7060 3.0943 C 0 0 0 0 0 0 1.8961 0.4112 3.6621 C 0 0 0 0 0 0 0.6796 -0.1139 4.1378 C 0 0 0 0 0 0 -0.5154 0.6426 4.0629 C 0 0 0 0 0 0 -0.4642 1.9466 3.5085 C 0 0 0 0 0 0 0.7569 2.4566 3.0208 C 0 0 0 0 0 0 -1.6149 2.7313 3.3915 N 0 0 0 0 0 0 -2.0801 3.2657 4.4707 C 0 0 0 0 0 0 -3.2415 4.0154 4.3102 N 0 0 0 0 0 0 -4.1601 4.3438 5.2290 C 0 0 0 0 0 0 -5.1659 4.9659 4.9054 O 0 0 0 0 0 0 -3.9659 3.9389 6.6837 C 0 0 0 0 0 0 -2.5322 4.2467 7.1236 C 0 0 2 0 0 0 -2.3068 5.2864 6.8798 H 0 0 0 0 0 0 -1.3778 3.2155 6.1733 S 0 0 0 0 0 0 -2.3706 4.1279 8.6464 C 0 0 0 0 0 0 -3.2287 4.6143 9.3784 O 0 0 0 0 0 0 -1.2762 3.4856 9.0956 N 0 0 0 0 0 0 -0.8598 3.2151 10.4273 C 0 0 0 0 0 0 0.1300 2.2232 10.6016 C 0 0 0 0 0 0 0.6067 1.9072 11.8888 C 0 0 0 0 0 0 0.1036 2.5856 13.0132 C 0 0 0 0 0 0 -0.8740 3.5831 12.8500 C 0 0 0 0 0 0 -1.3532 3.9018 11.5642 C 0 0 0 0 0 0 0.5634 2.2814 14.2488 F 0 0 0 0 0 0 -1.7378 0.1848 4.5127 O 0 0 0 0 0 0 -1.8320 -1.1567 4.9668 C 0 0 0 0 0 0 4.5905 1.2920 3.6387 H 0 0 0 0 0 0 4.2003 0.6281 2.0331 H 0 0 0 0 0 0 5.0941 2.1366 2.1797 H 0 0 0 0 0 0 2.7788 -0.2041 3.7409 H 0 0 0 0 0 0 0.6919 -1.1074 4.5573 H 0 0 0 0 0 0 0.7876 3.4427 2.5811 H 0 0 0 0 0 0 -3.4962 4.2506 3.3640 H 0 0 0 0 0 0 -4.6898 4.4880 7.2888 H 0 0 0 0 0 0 -4.1973 2.8798 6.8015 H 0 0 0 0 0 0 -0.6999 3.0931 8.3658 H 0 0 0 0 0 0 0.5302 1.6897 9.7519 H 0 0 0 0 0 0 1.3598 1.1445 12.0195 H 0 0 0 0 0 0 -1.2546 4.1062 13.7146 H 0 0 0 0 0 0 -2.0943 4.6822 11.4795 H 0 0 0 0 0 0 -1.2251 -1.3186 5.8584 H 0 0 0 0 0 0 -1.5338 -1.8631 4.1908 H 0 0 0 0 0 0 -2.8671 -1.3744 5.2295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03992839 > 15_S_17_18_14_16 > -30.8752 > 9.48946e-05 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC03992839-5074 $$$$ ZINC03992840 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5599 13.0628 0.4677 C 0 0 0 0 0 0 -0.6180 11.6842 0.8031 O 0 0 0 0 0 0 -0.4620 10.7612 -0.2077 C 0 0 0 0 0 0 -0.2281 11.0936 -1.5626 C 0 0 0 0 0 0 -0.0855 10.0820 -2.5310 C 0 0 0 0 0 0 -0.1665 8.7151 -2.1693 C 0 0 0 0 0 0 -0.3846 8.3801 -0.8081 C 0 0 0 0 0 0 -0.5427 9.4025 0.1499 C 0 0 0 0 0 0 -0.4853 7.0471 -0.3824 N 0 0 0 0 0 0 0.5512 6.2690 -0.4024 C 0 0 0 0 0 0 1.8091 6.7587 -0.7750 N 0 0 0 0 0 0 2.8531 6.0873 -1.2784 C 0 0 0 0 0 0 3.8457 6.6891 -1.6744 O 0 0 0 0 0 0 2.8156 4.5680 -1.3612 C 0 0 0 0 0 0 2.2385 3.9900 -0.0660 C 0 0 1 0 0 0 2.7828 4.4139 0.7797 H 0 0 0 0 0 0 0.5056 4.5097 0.1047 S 0 0 0 0 0 0 2.4556 2.4720 0.0175 C 0 0 0 0 0 0 3.5641 2.0136 -0.2473 O 0 0 0 0 0 0 1.3995 1.7207 0.3810 N 0 0 0 0 0 0 1.2962 0.3118 0.5382 C 0 0 0 0 0 0 -0.0035 -0.2395 0.5597 C 0 0 0 0 0 0 -0.1895 -1.6256 0.7276 C 0 0 0 0 0 0 0.9223 -2.4725 0.8837 C 0 0 0 0 0 0 2.2207 -1.9325 0.8755 C 0 0 0 0 0 0 2.4106 -0.5467 0.7077 C 0 0 0 0 0 0 0.7419 -3.8035 1.0460 F 0 0 0 0 0 0 -0.0371 7.6790 -3.0723 O 0 0 0 0 0 0 0.2908 7.9905 -4.4180 C 0 0 0 0 0 0 0.4122 13.3314 0.0521 H 0 0 0 0 0 0 -1.3443 13.3344 -0.2401 H 0 0 0 0 0 0 -0.7087 13.6584 1.3683 H 0 0 0 0 0 0 -0.1589 12.1199 -1.8884 H 0 0 0 0 0 0 0.0822 10.3859 -3.5522 H 0 0 0 0 0 0 -0.7283 9.1441 1.1822 H 0 0 0 0 0 0 1.8958 7.7612 -0.8356 H 0 0 0 0 0 0 3.8329 4.2114 -1.5326 H 0 0 0 0 0 0 2.2262 4.2654 -2.2272 H 0 0 0 0 0 0 0.5438 2.2412 0.5052 H 0 0 0 0 0 0 -0.8718 0.3922 0.4413 H 0 0 0 0 0 0 -1.1845 -2.0449 0.7379 H 0 0 0 0 0 0 3.0723 -2.5844 1.0011 H 0 0 0 0 0 0 3.4218 -0.1691 0.7201 H 0 0 0 0 0 0 0.4011 7.0653 -4.9833 H 0 0 0 0 0 0 -0.4965 8.5757 -4.8949 H 0 0 0 0 0 0 1.2364 8.5305 -4.4836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03992840 > 15_R_17_18_14_16 > -28.9245 > 8.78224e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03992840-5075 $$$$ ZINC03992841 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0293 -3.6624 -7.3192 C 0 0 0 0 0 0 -2.9380 -2.8871 -6.5514 O 0 0 0 0 0 0 -2.9661 -3.0785 -5.1873 C 0 0 0 0 0 0 -2.1144 -3.9660 -4.4885 C 0 0 0 0 0 0 -2.2158 -4.1005 -3.0908 C 0 0 0 0 0 0 -3.1661 -3.3490 -2.3571 C 0 0 0 0 0 0 -4.0094 -2.4483 -3.0548 C 0 0 0 0 0 0 -3.9097 -2.3324 -4.4569 C 0 0 0 0 0 0 -4.9767 -1.6955 -2.3837 N 0 0 0 0 0 0 -4.5690 -0.6688 -1.7156 C 0 0 0 0 0 0 -5.5620 0.0183 -1.0220 N 0 0 0 0 0 0 -5.5427 1.2623 -0.5223 C 0 0 0 0 0 0 -6.5387 1.7248 0.0231 O 0 0 0 0 0 0 -4.2905 2.1210 -0.6382 C 0 0 0 0 0 0 -3.0516 1.2895 -0.3030 C 0 0 1 0 0 0 -3.2104 0.7925 0.6559 H 0 0 0 0 0 0 -2.8552 -0.0156 -1.5471 S 0 0 0 0 0 0 -1.8159 2.1793 -0.1126 C 0 0 0 0 0 0 -1.8778 3.1167 0.6785 O 0 0 0 0 0 0 -0.7157 1.8607 -0.8197 N 0 0 0 0 0 0 0.5613 2.4843 -0.8557 C 0 0 0 0 0 0 1.6127 1.7573 -1.4555 C 0 0 0 0 0 0 2.9054 2.3096 -1.5434 C 0 0 0 0 0 0 3.1576 3.5976 -1.0384 C 0 0 0 0 0 0 2.1157 4.3347 -0.4483 C 0 0 0 0 0 0 0.8215 3.7856 -0.3586 C 0 0 0 0 0 0 4.3998 4.1269 -1.1243 F 0 0 0 0 0 0 -3.3138 -3.4340 -0.9871 O 0 0 0 0 0 0 -2.5559 -4.4073 -0.2850 C 0 0 0 0 0 0 -2.1446 -3.4115 -8.3736 H 0 0 0 0 0 0 -0.9950 -3.4541 -7.0424 H 0 0 0 0 0 0 -2.2256 -4.7300 -7.2113 H 0 0 0 0 0 0 -1.3751 -4.5604 -5.0024 H 0 0 0 0 0 0 -1.5480 -4.7932 -2.6037 H 0 0 0 0 0 0 -4.5678 -1.6591 -4.9864 H 0 0 0 0 0 0 -6.4539 -0.4452 -0.9481 H 0 0 0 0 0 0 -4.3907 2.9656 0.0463 H 0 0 0 0 0 0 -4.2272 2.5379 -1.6437 H 0 0 0 0 0 0 -0.8155 1.0307 -1.3854 H 0 0 0 0 0 0 1.4416 0.7665 -1.8504 H 0 0 0 0 0 0 3.7083 1.7491 -1.9986 H 0 0 0 0 0 0 2.3110 5.3256 -0.0660 H 0 0 0 0 0 0 0.0475 4.3891 0.0905 H 0 0 0 0 0 0 -2.7589 -5.4139 -0.6533 H 0 0 0 0 0 0 -1.4865 -4.2042 -0.3533 H 0 0 0 0 0 0 -2.8287 -4.3818 0.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03992841 > 15_R_17_18_14_16 > -30.8028 > 9.27039e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC03992841-5076 $$$$ ZINC03992848 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3880 2.4269 -0.1158 C 0 0 0 0 0 0 2.4485 1.2728 0.1660 C 0 0 0 0 0 0 1.0543 1.4809 0.1741 C 0 0 0 0 0 0 0.1809 0.4089 0.4389 C 0 0 0 0 0 0 0.6947 -0.8820 0.6885 C 0 0 0 0 0 0 2.0906 -1.0835 0.6984 C 0 0 0 0 0 0 2.9643 -0.0114 0.4343 C 0 0 0 0 0 0 -0.1668 -1.9539 0.9401 N 0 0 0 0 0 0 -0.6936 -2.6000 -0.0525 C 0 0 0 0 0 0 -0.3884 -2.2461 -1.3738 N 0 0 0 0 0 0 -1.0593 -2.5206 -2.5011 C 0 0 0 0 0 0 -0.6811 -2.0628 -3.5738 O 0 0 0 0 0 0 -2.3041 -3.3953 -2.4598 C 0 0 0 0 0 0 -2.0644 -4.6033 -1.5519 C 0 0 1 0 0 0 -1.1388 -5.0942 -1.8578 H 0 0 0 0 0 0 -1.8196 -4.0290 0.1539 S 0 0 0 0 0 0 -3.1677 -5.6583 -1.7187 C 0 0 0 0 0 0 -3.4904 -6.0051 -2.8522 O 0 0 0 0 0 0 -3.7130 -6.1525 -0.5946 N 0 0 0 0 0 0 -4.7388 -7.1140 -0.3981 C 0 0 0 0 0 0 -5.3819 -7.8252 -1.4398 C 0 0 0 0 0 0 -6.3884 -8.7613 -1.1398 C 0 0 0 0 0 0 -6.7576 -8.9939 0.1968 C 0 0 0 0 0 0 -6.1202 -8.2914 1.2365 C 0 0 0 0 0 0 -5.1049 -7.3458 0.9474 C 0 0 0 0 0 0 -4.4327 -6.6184 1.9108 O 0 0 0 0 0 0 -4.7835 -6.8209 3.2721 C 0 0 0 0 0 0 2.9257 3.1501 -0.7883 H 0 0 0 0 0 0 3.6460 2.9367 0.8128 H 0 0 0 0 0 0 4.3086 2.0755 -0.5826 H 0 0 0 0 0 0 0.6483 2.4634 -0.0191 H 0 0 0 0 0 0 -0.8859 0.5808 0.4470 H 0 0 0 0 0 0 2.4964 -2.0629 0.9077 H 0 0 0 0 0 0 4.0316 -0.1797 0.4426 H 0 0 0 0 0 0 0.3788 -1.6010 -1.4934 H 0 0 0 0 0 0 -3.1538 -2.8048 -2.1159 H 0 0 0 0 0 0 -2.5328 -3.7100 -3.4798 H 0 0 0 0 0 0 -3.3576 -5.7676 0.2700 H 0 0 0 0 0 0 -5.1242 -7.6753 -2.4767 H 0 0 0 0 0 0 -6.8760 -9.3006 -1.9392 H 0 0 0 0 0 0 -7.5308 -9.7134 0.4250 H 0 0 0 0 0 0 -6.4301 -8.4980 2.2491 H 0 0 0 0 0 0 -5.8278 -6.5657 3.4574 H 0 0 0 0 0 0 -4.6016 -7.8509 3.5820 H 0 0 0 0 0 0 -4.1707 -6.1753 3.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03992848 > 14_R_16_17_13_15 > -33.0006 > 8.81739e-05 > 1 > 14_R_16_17_13_15 > 14_R_16_17_13_15 > ZINC03992848-5077 $$$$ ZINC03992853 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.9314 3.6609 0.0806 C 0 0 0 0 0 0 1.1997 2.1907 0.4063 C 0 0 0 0 0 0 0.2847 1.3954 -0.3331 O 0 0 0 0 0 0 0.3445 0.0264 -0.1913 C 0 0 0 0 0 0 1.2683 -0.6520 0.6418 C 0 0 0 0 0 0 1.2580 -2.0581 0.7206 C 0 0 0 0 0 0 0.3354 -2.8084 -0.0373 C 0 0 0 0 0 0 -0.5993 -2.1357 -0.8511 C 0 0 0 0 0 0 -0.5867 -0.7304 -0.9293 C 0 0 0 0 0 0 0.3289 -4.2003 0.0415 N 0 0 0 0 0 0 1.0175 -4.8921 -0.7753 C 0 0 0 0 0 0 1.0827 -6.3247 -0.7916 N 0 0 0 0 0 0 1.8568 -6.7316 -1.6997 C 0 0 0 0 0 0 2.5853 -5.7808 -2.5888 C 0 0 0 0 0 0 3.5237 -5.9711 -3.5686 C 0 0 0 0 0 0 4.1540 -4.9528 -4.4487 C 0 0 0 0 0 0 4.0342 -3.5478 -4.5606 C 0 0 0 0 0 0 4.7905 -2.8698 -5.5428 C 0 0 0 0 0 0 5.6542 -3.5793 -6.4079 C 0 0 0 0 0 0 5.7722 -4.9805 -6.3021 C 0 0 0 0 0 0 5.0064 -5.6224 -5.3148 C 0 0 0 0 0 0 4.9604 -6.9746 -5.0203 N 0 0 0 0 0 0 4.1601 -7.2411 -3.9838 C 0 0 0 0 0 0 4.1323 -8.3614 -3.4914 O 0 0 0 0 0 0 4.6429 -0.9808 -5.7025 Br 0 0 0 0 0 0 2.0397 -4.1918 -2.0768 S 0 0 0 0 0 0 1.9846 -8.0647 -1.9366 O 0 0 0 0 0 0 1.6123 4.3133 0.6272 H 0 0 0 0 0 0 1.0628 3.8542 -0.9843 H 0 0 0 0 0 0 -0.0881 3.9391 0.3481 H 0 0 0 0 0 0 1.0717 2.0229 1.4769 H 0 0 0 0 0 0 2.2270 1.9377 0.1393 H 0 0 0 0 0 0 1.9937 -0.1174 1.2349 H 0 0 0 0 0 0 1.9632 -2.5598 1.3676 H 0 0 0 0 0 0 -1.3297 -2.6938 -1.4190 H 0 0 0 0 0 0 -1.3027 -0.2232 -1.5590 H 0 0 0 0 0 0 3.3887 -2.9596 -3.9323 H 0 0 0 0 0 0 6.2239 -3.0426 -7.1526 H 0 0 0 0 0 0 6.4289 -5.5329 -6.9584 H 0 0 0 0 0 0 5.5359 -7.6688 -5.4697 H 0 0 0 0 0 0 1.4634 -8.4665 -1.2599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 27 41 1 0 0 0 M END > ZINC03992853 > 17.9207 > 9.88563e-05 > 1 > ZINC03992853-5078 $$$$ ZINC03992854 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.4795 6.2846 -0.5178 C 0 0 0 0 0 0 2.1032 5.6703 -0.7791 C 0 0 0 0 0 0 2.0117 4.4542 -0.0517 O 0 0 0 0 0 0 0.8443 3.7276 -0.1367 C 0 0 0 0 0 0 0.7874 2.5272 0.5982 C 0 0 0 0 0 0 -0.3649 1.7192 0.5741 C 0 0 0 0 0 0 -1.4890 2.1103 -0.1821 C 0 0 0 0 0 0 -1.4341 3.3009 -0.9360 C 0 0 0 0 0 0 -0.2801 4.1077 -0.9108 C 0 0 0 0 0 0 -2.6302 1.3103 -0.2139 N 0 0 0 0 0 0 -3.5566 1.4778 0.6424 C 0 0 0 0 0 0 -4.7664 0.7074 0.7028 N 0 0 0 0 0 0 -5.5092 1.1122 1.6354 C 0 0 0 0 0 0 -5.1301 2.2501 2.5047 C 0 0 0 0 0 0 -5.8272 2.8867 3.4976 C 0 0 0 0 0 0 -7.2237 2.7889 4.0071 C 0 0 0 0 0 0 -8.4115 2.1784 3.5404 C 0 0 0 0 0 0 -9.5989 2.3045 4.2955 C 0 0 0 0 0 0 -9.6187 3.0572 5.4908 C 0 0 0 0 0 0 -8.4551 3.7205 5.9289 C 0 0 0 0 0 0 -7.2922 3.5696 5.1554 C 0 0 0 0 0 0 -6.0727 4.2012 5.3382 N 0 0 0 0 0 0 -5.2031 3.8967 4.3723 C 0 0 0 0 0 0 -4.0914 4.4133 4.3124 O 0 0 0 0 0 0 -11.1960 1.4728 3.6836 Br 0 0 0 0 0 0 -3.5179 2.7100 1.9501 S 0 0 0 0 0 0 -6.6429 0.4309 1.9517 O 0 0 0 0 0 0 4.2739 5.6105 -0.8384 H 0 0 0 0 0 0 3.5974 7.2241 -1.0576 H 0 0 0 0 0 0 3.6202 6.4869 0.5442 H 0 0 0 0 0 0 1.9812 5.4852 -1.8475 H 0 0 0 0 0 0 1.3248 6.3650 -0.4596 H 0 0 0 0 0 0 1.6416 2.2228 1.1847 H 0 0 0 0 0 0 -0.3811 0.7984 1.1391 H 0 0 0 0 0 0 -2.2794 3.6006 -1.5384 H 0 0 0 0 0 0 -0.2827 5.0124 -1.4983 H 0 0 0 0 0 0 -8.4777 1.6492 2.6082 H 0 0 0 0 0 0 -10.5380 3.1472 6.0510 H 0 0 0 0 0 0 -8.4694 4.3349 6.8174 H 0 0 0 0 0 0 -5.8869 4.8664 6.0718 H 0 0 0 0 0 0 -6.6367 -0.2914 1.3409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 27 41 1 0 0 0 M END > ZINC03992854 > 18.4189 > 6.20567e-05 > 1 > ZINC03992854-5079 $$$$ ZINC03992863 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.9370 -0.4196 3.5687 C 0 0 0 0 0 0 -0.8135 -0.8287 2.6152 C 0 0 0 0 0 0 -1.1491 -0.3616 1.3184 O 0 0 0 0 0 0 -0.3647 -0.7524 0.2519 C 0 0 0 0 0 0 0.8828 -1.4093 0.3988 C 0 0 0 0 0 0 1.6372 -1.7759 -0.7317 C 0 0 0 0 0 0 1.1601 -1.4843 -2.0217 C 0 0 0 0 0 0 -0.0749 -0.8304 -2.1796 C 0 0 0 0 0 0 -0.8477 -0.4757 -1.0544 C 0 0 0 0 0 0 -2.0592 0.1905 -1.2653 N 0 0 0 0 0 0 -3.1725 -0.3532 -0.9738 C 0 0 0 0 0 0 -4.4522 0.2832 -1.1181 N 0 0 0 0 0 0 -5.3817 -0.4948 -0.7791 C 0 0 0 0 0 0 -5.1226 -1.8816 -0.3287 C 0 0 0 0 0 0 -5.9877 -2.8906 0.0031 C 0 0 0 0 0 0 -7.4671 -3.0505 -0.0701 C 0 0 0 0 0 0 -8.5145 -2.3341 -0.6956 C 0 0 0 0 0 0 -9.8439 -2.7938 -0.5647 C 0 0 0 0 0 0 -10.1327 -3.9744 0.1555 C 0 0 0 0 0 0 -9.0881 -4.7277 0.7278 C 0 0 0 0 0 0 -7.7796 -4.2382 0.5812 C 0 0 0 0 0 0 -6.6024 -4.8551 0.9722 N 0 0 0 0 0 0 -5.5263 -4.1533 0.6097 C 0 0 0 0 0 0 -4.3867 -4.5653 0.8060 O 0 0 0 0 0 0 -11.2597 -1.8274 -1.3883 Br 0 0 0 0 0 0 -3.3642 -2.0278 -0.3459 S 0 0 0 0 0 0 -6.6606 -0.0386 -0.7050 O 0 0 0 0 0 0 -1.7284 -0.7530 4.5851 H 0 0 0 0 0 0 -2.0563 0.6639 3.5872 H 0 0 0 0 0 0 -2.8870 -0.8559 3.2593 H 0 0 0 0 0 0 -0.7099 -1.9151 2.6184 H 0 0 0 0 0 0 0.1302 -0.3909 2.9437 H 0 0 0 0 0 0 1.2882 -1.6369 1.3721 H 0 0 0 0 0 0 2.5879 -2.2740 -0.6077 H 0 0 0 0 0 0 1.7425 -1.7554 -2.8903 H 0 0 0 0 0 0 -0.4320 -0.5985 -3.1727 H 0 0 0 0 0 0 -8.3539 -1.4683 -1.3105 H 0 0 0 0 0 0 -11.1550 -4.3133 0.2390 H 0 0 0 0 0 0 -9.2924 -5.6551 1.2429 H 0 0 0 0 0 0 -6.5603 -5.7581 1.4171 H 0 0 0 0 0 0 -6.5743 0.8739 -0.9387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 27 41 1 0 0 0 M END > ZINC03992863 > 16.0565 > 4.24287e-05 > 1 > ZINC03992863-5080 $$$$ ZINC03992864 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.0524 -6.2355 3.6937 C 0 0 0 0 0 0 3.9922 -6.8730 2.7945 C 0 0 0 0 0 0 4.2938 -6.5297 1.4515 O 0 0 0 0 0 0 3.4467 -6.9580 0.4489 C 0 0 0 0 0 0 2.2964 -7.7534 0.6815 C 0 0 0 0 0 0 1.4749 -8.1562 -0.3883 C 0 0 0 0 0 0 1.7946 -7.7766 -1.7037 C 0 0 0 0 0 0 2.9336 -6.9887 -1.9469 C 0 0 0 0 0 0 3.7530 -6.5637 -0.8806 C 0 0 0 0 0 0 4.8853 -5.7990 -1.1798 N 0 0 0 0 0 0 4.9797 -4.5845 -0.8110 C 0 0 0 0 0 0 6.1192 -3.7440 -1.0442 N 0 0 0 0 0 0 5.9302 -2.5860 -0.5842 C 0 0 0 0 0 0 4.6503 -2.2084 0.0820 C 0 0 0 0 0 0 4.1921 -1.0250 0.5983 C 0 0 0 0 0 0 2.9118 -0.7676 1.3085 C 0 0 0 0 0 0 1.8067 -1.5786 1.6578 C 0 0 0 0 0 0 0.7288 -1.0036 2.3673 C 0 0 0 0 0 0 0.7479 0.3627 2.7289 C 0 0 0 0 0 0 1.8502 1.1729 2.3866 C 0 0 0 0 0 0 2.9047 0.5685 1.6825 C 0 0 0 0 0 0 4.0791 1.1550 1.2422 N 0 0 0 0 0 0 4.8524 0.2993 0.5672 C 0 0 0 0 0 0 5.8572 0.6934 -0.0102 O 0 0 0 0 0 0 -0.7624 -2.0827 2.8444 Br 0 0 0 0 0 0 3.6895 -3.6773 0.0514 S 0 0 0 0 0 0 6.9308 -1.6665 -0.6322 O 0 0 0 0 0 0 4.8687 -6.4696 4.7423 H 0 0 0 0 0 0 6.0481 -6.5986 3.4377 H 0 0 0 0 0 0 5.0544 -5.1508 3.5858 H 0 0 0 0 0 0 3.0051 -6.5006 3.0730 H 0 0 0 0 0 0 4.0015 -7.9566 2.9221 H 0 0 0 0 0 0 2.0227 -8.0746 1.6743 H 0 0 0 0 0 0 0.6025 -8.7650 -0.1995 H 0 0 0 0 0 0 1.1718 -8.0944 -2.5274 H 0 0 0 0 0 0 3.1819 -6.7096 -2.9609 H 0 0 0 0 0 0 1.7428 -2.6243 1.4132 H 0 0 0 0 0 0 -0.0859 0.7839 3.2714 H 0 0 0 0 0 0 1.8765 2.2179 2.6596 H 0 0 0 0 0 0 4.2926 2.1343 1.3437 H 0 0 0 0 0 0 7.6237 -2.1120 -1.0930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 27 41 1 0 0 0 M END > ZINC03992864 > 15.4919 > 7.46271e-05 > 1 > ZINC03992864-5081 $$$$ ZINC03992888 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1033 -1.9878 -2.2182 C 0 0 0 0 0 0 1.4928 -0.6045 -2.2713 N 0 0 0 0 0 0 1.1944 0.3329 -1.3037 C 0 0 0 0 0 0 1.5643 1.6155 -1.3563 C 0 0 0 0 0 0 2.3508 2.1392 -2.4727 C 0 0 0 0 0 0 2.7684 3.2966 -2.5563 O 0 0 0 0 0 0 2.6272 1.1676 -3.4688 N 0 0 0 0 0 0 2.2368 -0.1928 -3.4013 C 0 0 0 0 0 0 2.5392 -0.9966 -4.2860 O 0 0 0 0 0 0 3.4085 1.5692 -4.6213 C 0 0 0 0 0 0 1.1085 2.2784 -0.2279 N 0 0 0 0 0 0 0.4239 1.3401 0.5432 C 0 0 0 0 0 0 -0.1623 1.5553 1.6745 N 0 0 0 0 0 0 -0.7103 0.3485 2.2262 N 0 0 0 0 0 0 -1.5303 0.4846 3.1985 C 0 0 0 0 0 0 -2.1615 1.7106 3.7582 C 0 0 0 0 0 0 -2.7607 2.6763 2.9216 C 0 0 0 0 0 0 -3.3571 3.8098 3.4947 C 0 0 0 0 0 0 -3.3497 3.9341 4.8928 C 0 0 0 0 0 0 -2.7508 2.9166 5.6524 C 0 0 0 0 0 0 -2.1813 1.8269 5.1052 N 0 0 0 0 0 0 0.4955 0.1366 -0.1388 N 0 0 0 0 0 0 0.1090 -0.7331 0.1921 H 0 0 0 0 0 0 1.2590 3.6938 0.1034 C 0 0 0 0 0 0 0.2033 4.5863 -0.5285 C 0 0 0 0 0 0 0.5305 5.4536 -1.5927 C 0 0 0 0 0 0 -0.4621 6.2683 -2.1727 C 0 0 0 0 0 0 -1.7847 6.2213 -1.6893 C 0 0 0 0 0 0 -2.1139 5.3608 -0.6248 C 0 0 0 0 0 0 -1.1210 4.5483 -0.0473 C 0 0 0 0 0 0 -3.7306 5.3006 -0.0271 Cl 0 0 0 0 0 0 0.4921 -2.1891 -3.1001 H 0 0 0 0 0 0 2.0180 -2.5839 -2.2167 H 0 0 0 0 0 0 0.5310 -2.1588 -1.3080 H 0 0 0 0 0 0 4.4360 1.2572 -4.4306 H 0 0 0 0 0 0 3.0010 1.0790 -5.5072 H 0 0 0 0 0 0 3.3426 2.6477 -4.7684 H 0 0 0 0 0 0 -1.8471 -0.4290 3.7081 H 0 0 0 0 0 0 -2.7569 2.5368 1.8506 H 0 0 0 0 0 0 -3.8148 4.5665 2.8743 H 0 0 0 0 0 0 -3.7971 4.7900 5.3759 H 0 0 0 0 0 0 -2.7336 2.9766 6.7307 H 0 0 0 0 0 0 1.2108 3.8238 1.1860 H 0 0 0 0 0 0 2.2556 4.0377 -0.1727 H 0 0 0 0 0 0 1.5420 5.4956 -1.9721 H 0 0 0 0 0 0 -0.2085 6.9285 -2.9894 H 0 0 0 0 0 0 -2.5471 6.8446 -2.1328 H 0 0 0 0 0 0 -1.3729 3.8918 0.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 M END > ZINC03992888 > -13.9021 > 9.93081e-05 > 1 > ZINC03992888-5082 $$$$ ZINC03993051 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8928 -6.2853 -1.4464 C 0 0 0 0 0 0 3.1530 -5.3207 -0.5162 C 0 0 0 0 0 0 3.9051 -4.1248 -0.3972 O 0 0 0 0 0 0 3.4449 -3.1224 0.3896 C 0 0 0 0 0 0 2.4078 -3.2313 1.0476 O 0 0 0 0 0 0 4.3201 -1.9027 0.3689 C 0 0 0 0 0 0 3.8107 -0.6429 0.5399 C 0 0 0 0 0 0 4.4877 0.6689 0.6977 C 0 0 0 0 0 0 5.8328 1.0753 0.8480 C 0 0 0 0 0 0 6.1185 2.4522 0.9911 C 0 0 0 0 0 0 5.0788 3.4108 1.0019 C 0 0 0 0 0 0 3.7340 3.0009 0.8840 C 0 0 0 0 0 0 3.4798 1.6242 0.7417 C 0 0 0 0 0 0 2.2137 0.8945 0.6477 C 0 0 0 0 0 0 2.4306 -0.3758 0.5689 N 0 0 0 0 0 0 0.9984 1.5681 0.7033 N 0 0 0 0 0 0 -0.2100 1.1077 0.3366 C 0 0 0 0 0 0 -0.4502 -0.0014 -0.1351 O 0 0 0 0 0 0 -1.3066 2.1188 0.5107 C 0 0 0 0 0 0 -1.1766 3.3876 -0.1030 C 0 0 0 0 0 0 -2.1928 4.3543 0.0221 C 0 0 0 0 0 0 -3.3525 4.0601 0.7615 C 0 0 0 0 0 0 -3.4932 2.8003 1.3729 C 0 0 0 0 0 0 -2.4810 1.8267 1.2530 C 0 0 0 0 0 0 -2.7094 0.3192 2.0704 Cl 0 0 0 0 0 0 5.7758 -2.1577 0.1845 C 0 0 0 0 0 0 6.4894 -1.4985 -0.5722 O 0 0 0 0 0 0 6.4493 -3.2772 0.9780 C 0 0 0 0 0 0 4.0221 -5.8503 -2.4377 H 0 0 0 0 0 0 4.8799 -6.5297 -1.0538 H 0 0 0 0 0 0 3.3369 -7.2160 -1.5597 H 0 0 0 0 0 0 3.0172 -5.7741 0.4668 H 0 0 0 0 0 0 2.1622 -5.0962 -0.9145 H 0 0 0 0 0 0 6.6517 0.3757 0.8709 H 0 0 0 0 0 0 7.1449 2.7737 1.0975 H 0 0 0 0 0 0 5.3169 4.4592 1.1133 H 0 0 0 0 0 0 2.9329 3.7238 0.9097 H 0 0 0 0 0 0 1.0105 2.5188 1.0263 H 0 0 0 0 0 0 -0.3026 3.6178 -0.6956 H 0 0 0 0 0 0 -2.0885 5.3176 -0.4574 H 0 0 0 0 0 0 -4.1370 4.7971 0.8573 H 0 0 0 0 0 0 -4.3833 2.5752 1.9424 H 0 0 0 0 0 0 6.4533 -4.1995 0.3976 H 0 0 0 0 0 0 7.4812 -3.0083 1.2026 H 0 0 0 0 0 0 5.9274 -3.4552 1.9181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03993051 > 65.1675 > 5.81037e-05 > 1 > ZINC03993051-5083 $$$$ ZINC03993053 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.1822 4.6248 -1.3347 C 0 0 0 0 0 0 7.7690 5.1268 -1.6398 C 0 0 0 0 0 0 7.0793 4.4063 -2.3639 O 0 0 0 0 0 0 7.2899 6.4200 -1.0528 C 0 0 0 0 0 0 5.9827 6.6180 -0.6958 C 0 0 0 0 0 0 5.2813 7.8438 -0.2444 C 0 0 0 0 0 0 5.6413 9.2067 -0.1685 C 0 0 0 0 0 0 4.6910 10.1363 0.3121 C 0 0 0 0 0 0 3.3935 9.7154 0.6886 C 0 0 0 0 0 0 3.0222 8.3587 0.5681 C 0 0 0 0 0 0 3.9897 7.4585 0.0868 C 0 0 0 0 0 0 3.9048 6.0278 -0.2108 C 0 0 0 0 0 0 5.0222 5.5914 -0.6881 N 0 0 0 0 0 0 2.7203 5.3219 -0.0655 N 0 0 0 0 0 0 2.5975 4.1094 0.4956 C 0 0 0 0 0 0 3.5009 3.4868 1.0525 O 0 0 0 0 0 0 1.1901 3.5826 0.5198 C 0 0 0 0 0 0 0.7423 2.8308 1.6289 C 0 0 0 0 0 0 -0.5705 2.3196 1.6636 C 0 0 0 0 0 0 -1.4432 2.5460 0.5830 C 0 0 0 0 0 0 -1.0005 3.2777 -0.5351 C 0 0 0 0 0 0 0.3120 3.7905 -0.5709 C 0 0 0 0 0 0 -3.0505 1.9227 0.6247 Cl 0 0 0 0 0 0 8.3582 7.4285 -0.8145 C 0 0 0 0 0 0 9.2739 7.6632 -1.6059 O 0 0 0 0 0 0 8.2690 7.9819 0.4281 O 0 0 0 0 0 0 9.2639 8.8238 1.0238 C 0 0 0 0 0 0 9.4714 10.1381 0.2411 C 0 0 0 0 0 0 8.6752 9.1586 2.4041 C 0 0 0 0 0 0 10.5909 8.0610 1.2169 C 0 0 0 0 0 0 9.4480 4.8232 -0.2968 H 0 0 0 0 0 0 9.2404 3.5495 -1.5027 H 0 0 0 0 0 0 9.9066 5.1129 -1.9863 H 0 0 0 0 0 0 6.6100 9.5575 -0.4833 H 0 0 0 0 0 0 4.9564 11.1815 0.3841 H 0 0 0 0 0 0 2.6785 10.4397 1.0527 H 0 0 0 0 0 0 2.0278 8.0291 0.8298 H 0 0 0 0 0 0 1.8611 5.7807 -0.3103 H 0 0 0 0 0 0 1.4117 2.6439 2.4577 H 0 0 0 0 0 0 -0.9069 1.7485 2.5167 H 0 0 0 0 0 0 -1.6686 3.4356 -1.3693 H 0 0 0 0 0 0 0.6403 4.3258 -1.4503 H 0 0 0 0 0 0 8.5361 10.6813 0.1107 H 0 0 0 0 0 0 10.1587 10.8002 0.7685 H 0 0 0 0 0 0 9.8965 9.9691 -0.7480 H 0 0 0 0 0 0 8.5010 8.2558 2.9910 H 0 0 0 0 0 0 9.3436 9.8003 2.9792 H 0 0 0 0 0 0 7.7192 9.6759 2.3131 H 0 0 0 0 0 0 11.0667 7.8184 0.2665 H 0 0 0 0 0 0 11.3061 8.6544 1.7872 H 0 0 0 0 0 0 10.4361 7.1258 1.7557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03993053 > 58.1934 > 8.66219e-05 > 1 > ZINC03993053-5084 $$$$ ZINC03993056 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.1564 4.6207 -1.2928 C 0 0 0 0 0 0 7.7359 5.0998 -1.6002 C 0 0 0 0 0 0 7.0469 4.3513 -2.2962 O 0 0 0 0 0 0 7.2492 6.4054 -1.0479 C 0 0 0 0 0 0 5.9432 6.6015 -0.6854 C 0 0 0 0 0 0 5.2338 7.8336 -0.2646 C 0 0 0 0 0 0 5.5811 9.2015 -0.2327 C 0 0 0 0 0 0 4.6259 10.1361 0.2283 C 0 0 0 0 0 0 3.3359 9.7143 0.6289 C 0 0 0 0 0 0 2.9769 8.3512 0.5523 C 0 0 0 0 0 0 3.9490 7.4461 0.0896 C 0 0 0 0 0 0 3.8755 6.0064 -0.1642 C 0 0 0 0 0 0 4.9930 5.5666 -0.6383 N 0 0 0 0 0 0 2.6993 5.2939 0.0127 N 0 0 0 0 0 0 2.5933 4.0974 0.6104 C 0 0 0 0 0 0 3.5077 3.5001 1.1770 O 0 0 0 0 0 0 1.1914 3.5581 0.6631 C 0 0 0 0 0 0 0.7610 2.8344 1.7978 C 0 0 0 0 0 0 -0.5465 2.3120 1.8593 C 0 0 0 0 0 0 -1.4310 2.4985 0.7812 C 0 0 0 0 0 0 -1.0060 3.2014 -0.3615 C 0 0 0 0 0 0 0.3011 3.7257 -0.4249 C 0 0 0 0 0 0 -2.6871 1.9989 0.8400 F 0 0 0 0 0 0 8.3095 7.4307 -0.8495 C 0 0 0 0 0 0 9.2161 7.6503 -1.6558 O 0 0 0 0 0 0 8.2257 8.0203 0.3767 O 0 0 0 0 0 0 9.2175 8.8892 0.9380 C 0 0 0 0 0 0 9.4053 10.1814 0.1145 C 0 0 0 0 0 0 8.6375 9.2597 2.3129 C 0 0 0 0 0 0 10.5535 8.1453 1.1420 C 0 0 0 0 0 0 9.4293 4.8527 -0.2638 H 0 0 0 0 0 0 9.2238 3.5415 -1.4291 H 0 0 0 0 0 0 9.8704 5.0959 -1.9652 H 0 0 0 0 0 0 6.5435 9.5520 -0.5666 H 0 0 0 0 0 0 4.8816 11.1855 0.2666 H 0 0 0 0 0 0 2.6171 10.4424 0.9775 H 0 0 0 0 0 0 1.9881 8.0201 0.8328 H 0 0 0 0 0 0 1.8335 5.7372 -0.2376 H 0 0 0 0 0 0 1.4395 2.6779 2.6254 H 0 0 0 0 0 0 -0.8724 1.7624 2.7302 H 0 0 0 0 0 0 -1.6854 3.3270 -1.1917 H 0 0 0 0 0 0 0.6157 4.2383 -1.3226 H 0 0 0 0 0 0 8.4635 10.7114 -0.0237 H 0 0 0 0 0 0 10.0906 10.8655 0.6156 H 0 0 0 0 0 0 9.8234 9.9868 -0.8728 H 0 0 0 0 0 0 8.4772 8.3733 2.9281 H 0 0 0 0 0 0 9.3045 9.9247 2.8625 H 0 0 0 0 0 0 7.6757 9.7648 2.2150 H 0 0 0 0 0 0 11.0234 7.8788 0.1951 H 0 0 0 0 0 0 11.2677 8.7623 1.6879 H 0 0 0 0 0 0 10.4126 7.2252 1.7099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03993056 > 57.9938 > 9.63521e-05 > 1 > ZINC03993056-5085 $$$$ ZINC03993067 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4317 0.2246 3.0059 C 0 0 0 0 0 0 2.6833 1.2774 3.8382 C 0 0 0 0 0 0 3.4957 1.7001 5.0660 C 0 0 0 0 0 0 2.4822 2.4528 3.0618 O 0 0 0 0 0 0 1.3875 2.5484 2.2285 C 0 0 0 0 0 0 0.4916 1.4875 1.9411 C 0 0 0 0 0 0 -0.6143 1.6943 1.0932 C 0 0 0 0 0 0 -0.8433 2.9620 0.5266 C 0 0 0 0 0 0 0.0448 4.0221 0.8023 C 0 0 0 0 0 0 1.1604 3.8062 1.6369 C 0 0 0 0 0 0 -0.1800 5.3684 0.2079 C 0 0 0 0 0 0 0.7281 6.0162 -0.4462 N 0 0 0 0 0 0 0.0977 7.1432 -0.8502 N 0 0 0 0 0 0 0.5744 7.8307 -1.4172 H 0 0 0 0 0 0 -1.1873 7.2364 -0.4782 C 0 0 0 0 0 0 -2.2558 8.4580 -0.8462 S 0 0 0 0 0 0 -1.3505 6.1274 0.2691 N 0 0 0 0 0 0 -2.5375 5.7436 0.8519 N 0 0 0 0 0 0 -2.6770 5.6121 2.1322 C 0 0 0 0 0 0 -1.6498 5.8797 3.1680 C 0 0 0 0 0 0 -1.2127 4.8345 4.0374 C 0 0 0 0 0 0 -1.7371 3.5160 3.9690 C 0 0 0 0 0 0 -1.2740 2.5040 4.8312 C 0 0 0 0 0 0 -0.2745 2.7860 5.7774 C 0 0 0 0 0 0 0.2569 4.0842 5.8640 C 0 0 0 0 0 0 -0.2080 5.1031 5.0069 C 0 0 0 0 0 0 0.3385 6.3934 5.1263 C 0 0 0 0 0 0 -0.1194 7.4296 4.2992 C 0 0 0 0 0 0 -1.1093 7.1858 3.3322 C 0 0 0 0 0 0 -1.5233 8.2599 2.5937 O 0 0 0 0 0 0 3.6160 -0.6778 3.5890 H 0 0 0 0 0 0 2.8714 -0.0657 2.1181 H 0 0 0 0 0 0 4.3958 0.6073 2.6701 H 0 0 0 0 0 0 1.7363 0.8776 4.2024 H 0 0 0 0 0 0 2.9594 2.4537 5.6430 H 0 0 0 0 0 0 3.6890 0.8526 5.7238 H 0 0 0 0 0 0 4.4559 2.1276 4.7760 H 0 0 0 0 0 0 0.6285 0.5031 2.3599 H 0 0 0 0 0 0 -1.2899 0.8785 0.8808 H 0 0 0 0 0 0 -1.6954 3.1187 -0.1204 H 0 0 0 0 0 0 1.8408 4.6189 1.8489 H 0 0 0 0 0 0 -3.6413 5.2547 2.4940 H 0 0 0 0 0 0 -2.4948 3.2445 3.2498 H 0 0 0 0 0 0 -1.6815 1.5061 4.7586 H 0 0 0 0 0 0 0.0861 2.0084 6.4350 H 0 0 0 0 0 0 1.0253 4.2940 6.5940 H 0 0 0 0 0 0 1.1015 6.6008 5.8624 H 0 0 0 0 0 0 0.2882 8.4242 4.4098 H 0 0 0 0 0 0 -2.1115 8.0695 1.8717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC03993067 > 61.2884 > 8.15713e-05 > 1 > ZINC03993067-5086 $$$$ ZINC03993188 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 12.1206 -5.0042 3.4766 C 0 0 0 0 0 0 11.6373 -4.0851 4.5625 C 0 0 0 0 0 0 10.3926 -4.1170 5.2621 C 0 0 0 0 0 0 10.5399 -3.0669 6.1274 C 0 0 0 0 0 0 11.7550 -2.4408 5.9298 N 0 0 0 0 0 0 12.4310 -3.0973 4.9589 N 0 0 0 0 0 0 12.3399 -1.3250 6.5785 C 0 0 0 0 0 0 11.5778 -0.1718 6.8716 C 0 0 0 0 0 0 12.1757 0.9316 7.5121 C 0 0 0 0 0 0 13.5403 0.8927 7.8572 C 0 0 0 0 0 0 14.3090 -0.2479 7.5564 C 0 0 0 0 0 0 13.7115 -1.3512 6.9160 C 0 0 0 0 0 0 9.4435 -2.5655 7.3635 Cl 0 0 0 0 0 0 9.3088 -5.1008 5.0862 C 0 0 0 0 0 0 8.0451 -4.8588 5.0180 N 0 0 0 0 0 0 7.5900 -3.5829 5.0541 N 0 0 0 0 0 0 6.2980 -3.2426 4.9545 C 0 0 0 0 0 0 5.3893 -4.0503 4.7522 O 0 0 0 0 0 0 5.9651 -1.7609 5.1116 C 0 0 0 0 0 0 4.8175 -1.4494 4.2731 N 0 0 0 0 0 0 4.7910 -0.5177 3.3188 C 0 0 0 0 0 0 5.6903 0.3055 3.1618 O 0 0 0 0 0 0 3.5527 -0.4956 2.4727 C 0 0 0 0 0 0 2.8745 -1.7024 2.1376 C 0 0 0 0 0 0 1.7160 -1.6823 1.3267 C 0 0 0 0 0 0 1.2664 -0.4384 0.8583 C 0 0 0 0 0 0 1.9265 0.7324 1.1667 C 0 0 0 0 0 0 3.0783 0.7405 1.9684 C 0 0 0 0 0 0 1.2903 1.7798 0.5841 O 0 0 0 0 0 0 0.2004 1.2290 -0.1096 C 0 0 0 0 0 0 0.1949 -0.1638 0.0725 O 0 0 0 0 0 0 11.3687 -5.1192 2.6958 H 0 0 0 0 0 0 13.0275 -4.6249 3.0037 H 0 0 0 0 0 0 12.3456 -5.9938 3.8739 H 0 0 0 0 0 0 10.5345 -0.1186 6.5994 H 0 0 0 0 0 0 11.5881 1.8108 7.7340 H 0 0 0 0 0 0 13.9991 1.7403 8.3463 H 0 0 0 0 0 0 15.3582 -0.2766 7.8129 H 0 0 0 0 0 0 14.3070 -2.2220 6.6815 H 0 0 0 0 0 0 9.6195 -6.1404 4.9767 H 0 0 0 0 0 0 8.2855 -2.8680 5.1962 H 0 0 0 0 0 0 6.8342 -1.1487 4.8633 H 0 0 0 0 0 0 5.7130 -1.5613 6.1530 H 0 0 0 0 0 0 4.0614 -2.1176 4.3077 H 0 0 0 0 0 0 3.2441 -2.6555 2.4895 H 0 0 0 0 0 0 1.1951 -2.5922 1.0678 H 0 0 0 0 0 0 3.5873 1.6669 2.1935 H 0 0 0 0 0 0 0.2903 1.4585 -1.1720 H 0 0 0 0 0 0 -0.7288 1.6522 0.2738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03993188 > 1.20421 > 9.81455e-05 > 1 > ZINC03993188-5087 $$$$ ZINC03993193 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.6996 6.6557 2.2584 C 0 0 0 0 0 0 4.6503 7.7555 2.2695 C 0 0 0 0 0 0 4.9939 9.0249 2.7824 C 0 0 0 0 0 0 4.0469 10.0645 2.8084 C 0 0 0 0 0 0 2.7495 9.8418 2.3163 C 0 0 0 0 0 0 2.3973 8.5799 1.8020 C 0 0 0 0 0 0 3.3391 7.5217 1.7830 C 0 0 0 0 0 0 3.0412 6.2348 1.2539 N 0 0 0 0 0 0 1.8512 5.6348 1.0834 C 0 0 0 0 0 0 0.7670 6.1326 1.3815 O 0 0 0 0 0 0 1.9092 4.2293 0.4898 C 0 0 0 0 0 0 0.5418 3.5155 0.4920 C 0 0 0 0 0 0 0.6143 2.0916 -0.0533 C 0 0 0 0 0 0 1.6967 1.5969 -0.3674 O 0 0 0 0 0 0 -0.5553 1.4466 -0.1625 N 0 0 0 0 0 0 -0.6870 0.1738 -0.6174 N 0 0 0 0 0 0 -1.8580 -0.3525 -0.7394 C 0 0 0 0 0 0 -3.1485 0.3352 -0.5455 C 0 0 0 0 0 0 -4.1572 -0.3050 0.2225 C 0 0 0 0 0 0 -5.4126 0.3112 0.4324 C 0 0 0 0 0 0 -5.6294 1.5688 -0.1509 C 0 0 0 0 0 0 -4.6612 2.1899 -0.9109 C 0 0 0 0 0 0 -3.4082 1.5993 -1.1357 C 0 0 0 0 0 0 -5.1293 3.3817 -1.3590 O 0 0 0 0 0 0 -6.4349 3.4968 -0.8524 C 0 0 0 0 0 0 -6.7358 2.3516 -0.0960 O 0 0 0 0 0 0 4.4797 11.6109 3.4371 Cl 0 0 0 0 0 0 5.9266 6.3534 1.2357 H 0 0 0 0 0 0 6.6293 6.9880 2.7213 H 0 0 0 0 0 0 5.3475 5.7849 2.8125 H 0 0 0 0 0 0 5.9879 9.2128 3.1608 H 0 0 0 0 0 0 2.0233 10.6409 2.3298 H 0 0 0 0 0 0 1.3964 8.4506 1.4189 H 0 0 0 0 0 0 3.8412 5.6673 1.0268 H 0 0 0 0 0 0 2.6310 3.6414 1.0591 H 0 0 0 0 0 0 2.2888 4.2976 -0.5305 H 0 0 0 0 0 0 -0.1726 4.0827 -0.1063 H 0 0 0 0 0 0 0.1455 3.4747 1.5075 H 0 0 0 0 0 0 -1.4106 1.9054 0.1141 H 0 0 0 0 0 0 -1.9046 -1.4102 -1.0016 H 0 0 0 0 0 0 -3.9676 -1.2734 0.6639 H 0 0 0 0 0 0 -6.1823 -0.1662 1.0209 H 0 0 0 0 0 0 -2.6753 2.0972 -1.7544 H 0 0 0 0 0 0 -6.5060 4.3829 -0.2201 H 0 0 0 0 0 0 -7.1419 3.5867 -1.6781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03993193 > 1.09958 > 9.35229e-05 > 1 > ZINC03993193-5088 $$$$ ZINC03993207 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5456 2.7243 -7.2918 C 0 0 0 0 0 0 -2.3719 2.2481 -6.4613 C 0 0 0 0 0 0 -2.1578 0.8705 -6.2596 C 0 0 0 0 0 0 -1.0671 0.4302 -5.4854 C 0 0 0 0 0 0 -0.1736 1.3578 -4.9079 C 0 0 0 0 0 0 -0.4012 2.7417 -5.1038 C 0 0 0 0 0 0 -1.4923 3.1812 -5.8781 C 0 0 0 0 0 0 0.8925 0.8315 -4.1271 N 0 0 0 0 0 0 2.0218 1.4260 -3.7066 C 0 0 0 0 0 0 2.3399 2.5876 -3.9553 O 0 0 0 0 0 0 2.9520 0.5453 -2.8750 C 0 0 0 0 0 0 4.2899 1.2348 -2.5363 C 0 0 0 0 0 0 5.2254 0.3507 -1.7168 C 0 0 0 0 0 0 4.9016 -0.7976 -1.4171 O 0 0 0 0 0 0 6.3886 0.9063 -1.3525 N 0 0 0 0 0 0 7.3504 0.2572 -0.6518 N 0 0 0 0 0 0 8.3958 0.8775 -0.2178 C 0 0 0 0 0 0 8.6986 2.3151 -0.1812 C 0 0 0 0 0 0 7.7840 3.3089 -0.2343 C 0 0 0 0 0 0 8.0895 4.6370 -0.0757 O 0 0 0 0 0 0 9.3727 4.9956 0.2674 C 0 0 0 0 0 0 9.6508 6.3599 0.4849 C 0 0 0 0 0 0 10.9495 6.7736 0.8388 C 0 0 0 0 0 0 11.9781 5.8232 0.9769 C 0 0 0 0 0 0 11.7091 4.4590 0.7615 C 0 0 0 0 0 0 10.4075 4.0390 0.4068 C 0 0 0 0 0 0 10.1134 2.6039 0.1755 C 0 0 0 0 0 0 11.0000 1.7503 0.2627 O 0 0 0 0 0 0 13.5677 6.3309 1.4099 Cl 0 0 0 0 0 0 -4.4163 2.8845 -6.6556 H 0 0 0 0 0 0 -3.3104 3.6625 -7.7952 H 0 0 0 0 0 0 -3.8071 1.9907 -8.0550 H 0 0 0 0 0 0 -2.8288 0.1455 -6.6969 H 0 0 0 0 0 0 -0.9228 -0.6310 -5.3456 H 0 0 0 0 0 0 0.2423 3.4886 -4.6646 H 0 0 0 0 0 0 -1.6493 4.2409 -6.0179 H 0 0 0 0 0 0 0.8093 -0.1426 -3.8855 H 0 0 0 0 0 0 2.4355 0.2673 -1.9552 H 0 0 0 0 0 0 3.1429 -0.3778 -3.4244 H 0 0 0 0 0 0 4.8015 1.5210 -3.4563 H 0 0 0 0 0 0 4.1012 2.1524 -1.9774 H 0 0 0 0 0 0 6.6066 1.8502 -1.6334 H 0 0 0 0 0 0 9.1982 0.2405 0.1569 H 0 0 0 0 0 0 6.7208 3.1814 -0.3617 H 0 0 0 0 0 0 8.8630 7.0915 0.3796 H 0 0 0 0 0 0 11.1588 7.8203 1.0047 H 0 0 0 0 0 0 12.5065 3.7371 0.8696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03993207 > -16.3662 > 9.74441e-05 > 1 > ZINC03993207-5089 $$$$ ZINC03993259 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.2664 0.7829 -1.7911 C 0 0 0 0 0 0 0.3118 1.8858 -0.9496 C 0 0 0 0 0 0 1.6514 2.2016 -0.9117 C 0 0 0 0 0 0 1.9735 3.5349 0.1706 S 0 0 0 0 0 0 0.2904 3.6737 0.5810 C 0 0 0 0 0 0 -0.4546 2.7389 -0.0882 C 0 0 0 0 0 0 -1.9229 2.7456 0.1757 C 0 0 0 0 0 0 -2.6945 1.9264 -0.3340 O 0 0 0 0 0 0 -2.3389 3.7089 1.0365 N 0 0 0 0 0 0 -1.4364 4.6008 1.6690 C 0 0 0 0 0 0 -0.1481 4.6264 1.4739 N 0 0 0 0 0 0 -3.7722 3.8903 1.3085 C 0 0 0 0 0 0 -4.1349 3.2525 2.6451 C 0 0 0 0 0 0 -3.8266 3.8185 3.6914 O 0 0 0 0 0 0 -4.7626 2.0721 2.5801 N 0 0 0 0 0 0 -5.1058 1.3200 3.6518 N 0 0 0 0 0 0 -5.5426 0.1221 3.4602 C 0 0 0 0 0 0 -5.5784 -0.5887 2.1670 C 0 0 0 0 0 0 -4.6300 -0.5563 1.1744 C 0 0 0 0 0 0 -5.0631 -1.3783 0.1460 N 0 0 0 0 0 0 -4.5423 -1.5195 -0.7080 H 0 0 0 0 0 0 -6.2682 -1.9780 0.4650 C 0 0 0 0 0 0 -6.6170 -1.4956 1.7628 C 0 0 0 0 0 0 -7.8253 -1.9710 2.3276 C 0 0 0 0 0 0 -8.6463 -2.8827 1.6320 C 0 0 0 0 0 0 -8.2770 -3.3397 0.3523 C 0 0 0 0 0 0 -7.0819 -2.8851 -0.2353 C 0 0 0 0 0 0 2.7740 1.5560 -1.6561 C 0 0 0 0 0 0 -1.0237 1.1677 -2.4744 H 0 0 0 0 0 0 0.4878 0.2805 -2.3958 H 0 0 0 0 0 0 -0.7410 0.0243 -1.1686 H 0 0 0 0 0 0 -1.9166 5.2993 2.3572 H 0 0 0 0 0 0 -4.0155 4.9529 1.3589 H 0 0 0 0 0 0 -4.4048 3.4938 0.5122 H 0 0 0 0 0 0 -4.9684 1.6517 1.6839 H 0 0 0 0 0 0 -5.9269 -0.4186 4.3258 H 0 0 0 0 0 0 -3.6852 -0.0299 1.1166 H 0 0 0 0 0 0 -8.1250 -1.6266 3.3058 H 0 0 0 0 0 0 -9.5655 -3.2324 2.0821 H 0 0 0 0 0 0 -8.9108 -4.0385 -0.1764 H 0 0 0 0 0 0 -6.7952 -3.2347 -1.2154 H 0 0 0 0 0 0 3.7294 2.0199 -1.4093 H 0 0 0 0 0 0 2.8451 0.4968 -1.4086 H 0 0 0 0 0 0 2.6285 1.6466 -2.7325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03993259 > -9.40965 > 7.60505e-05 > 1 > ZINC03993259-5090 $$$$ ZINC03995502 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3285 3.3799 -0.7572 C 0 0 0 0 0 0 1.1742 2.1629 0.1128 C 0 0 0 0 0 0 -0.0463 1.6421 0.4803 C 0 0 0 0 0 0 0.1271 0.2399 1.5003 S 0 0 0 0 0 0 1.8574 0.3593 1.4348 C 0 0 0 0 0 0 2.2728 1.4112 0.6535 C 0 0 0 0 0 0 3.7191 1.7265 0.4507 C 0 0 0 0 0 0 4.1553 2.8763 0.4109 O 0 0 0 0 0 0 4.4773 0.6380 0.2579 N 0 0 0 0 0 0 5.8187 0.6624 0.0601 N 0 0 0 0 0 0 6.4825 -0.4231 -0.1614 C 0 0 0 0 0 0 5.8328 -1.7944 -0.2163 C 0 0 0 0 0 0 7.9497 -0.3119 -0.3720 C 0 0 0 0 0 0 8.7055 -1.4136 -0.8409 C 0 0 0 0 0 0 10.0944 -1.3007 -1.0403 C 0 0 0 0 0 0 10.7502 -0.0848 -0.7802 C 0 0 0 0 0 0 10.0183 1.0297 -0.3216 C 0 0 0 0 0 0 8.6293 0.9057 -0.1134 C 0 0 0 0 0 0 10.6142 2.2080 -0.0649 N 0 0 0 0 0 0 11.9759 2.9294 -0.8370 S 0 0 0 0 0 0 11.9204 4.3430 -0.4398 O 0 0 0 0 0 0 13.1307 2.0810 -0.5072 O 0 0 0 0 0 0 11.5864 2.7887 -2.5802 C 0 0 0 0 0 0 12.2273 1.8137 -3.3699 C 0 0 0 0 0 0 11.8999 1.6985 -4.7362 C 0 0 0 0 0 0 10.9354 2.5564 -5.3038 C 0 0 0 0 0 0 10.2972 3.5310 -4.5093 C 0 0 0 0 0 0 10.6231 3.6483 -3.1429 C 0 0 0 0 0 0 -1.4072 2.1394 0.1184 C 0 0 0 0 0 0 1.6812 4.2313 -0.1745 H 0 0 0 0 0 0 2.0528 3.2084 -1.5537 H 0 0 0 0 0 0 0.3937 3.6735 -1.2333 H 0 0 0 0 0 0 2.4577 -0.3361 2.0019 H 0 0 0 0 0 0 4.0311 -0.2634 0.2316 H 0 0 0 0 0 0 5.9499 -2.2324 -1.2077 H 0 0 0 0 0 0 6.3039 -2.4636 0.5041 H 0 0 0 0 0 0 4.7671 -1.8016 0.0028 H 0 0 0 0 0 0 8.2389 -2.3632 -1.0548 H 0 0 0 0 0 0 10.6617 -2.1509 -1.3904 H 0 0 0 0 0 0 11.8192 -0.0256 -0.9243 H 0 0 0 0 0 0 8.0763 1.7630 0.2447 H 0 0 0 0 0 0 10.0628 2.8874 0.4339 H 0 0 0 0 0 0 12.9651 1.1630 -2.9231 H 0 0 0 0 0 0 12.3890 0.9539 -5.3479 H 0 0 0 0 0 0 10.6855 2.4681 -6.3519 H 0 0 0 0 0 0 9.5594 4.1885 -4.9468 H 0 0 0 0 0 0 10.1432 4.3906 -2.5214 H 0 0 0 0 0 0 -2.1850 1.5621 0.6185 H 0 0 0 0 0 0 -1.5284 3.1828 0.4101 H 0 0 0 0 0 0 -1.5740 2.0641 -0.9561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03995502 > -0.0834944 > 9.99835e-05 > 1 > ZINC03995502-5091 $$$$ ZINC03997777 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5073 1.8415 -0.0103 C 0 0 0 0 0 0 1.1973 2.6071 0.0007 C 0 0 0 0 0 0 1.2183 4.0240 0.0089 C 0 0 0 0 0 0 -0.0118 4.7044 0.0190 C 0 0 0 0 0 0 -1.2184 4.0163 0.0210 C 0 0 0 0 0 0 -1.2682 2.6123 0.0131 C 0 0 0 0 0 0 -0.0421 1.9078 0.0028 C 0 0 0 0 0 0 -0.0808 0.0038 -0.0081 Br 0 0 0 0 0 0 -2.2773 4.9366 0.0317 N 0 0 0 0 0 0 -1.8120 6.1936 0.0367 C 0 0 0 0 0 0 -2.4921 7.2204 0.0461 O 0 0 0 0 0 0 -0.3182 6.1262 0.0289 C 0 0 0 0 0 0 0.5398 7.0903 0.0302 N 0 0 0 0 0 0 0.0891 8.3731 0.0399 N 0 0 0 0 0 0 0.8802 9.4514 0.0423 C 0 0 0 0 0 0 2.1117 9.3921 0.0358 O 0 0 0 0 0 0 0.1797 10.8114 0.0537 C 0 0 0 0 0 0 1.1213 11.9185 0.0555 N 0 0 0 0 0 0 0.8908 13.2423 0.0642 C 0 0 0 0 0 0 -0.4226 13.7592 0.0737 C 0 0 0 0 0 0 -0.6358 15.1499 0.0827 C 0 0 0 0 0 0 0.4633 16.0277 0.0824 C 0 0 0 0 0 0 1.7753 15.5161 0.0730 C 0 0 0 0 0 0 2.0027 14.1166 0.0638 C 0 0 0 0 0 0 3.2590 13.5414 0.0543 O 0 0 0 0 0 0 4.3917 14.3962 0.0537 C 0 0 0 0 0 0 2.5717 1.2117 -0.8983 H 0 0 0 0 0 0 3.3658 2.5137 -0.0107 H 0 0 0 0 0 0 2.5805 1.2014 0.8695 H 0 0 0 0 0 0 2.1464 4.5787 0.0075 H 0 0 0 0 0 0 -2.2075 2.0790 0.0147 H 0 0 0 0 0 0 -3.2536 4.6823 0.0351 H 0 0 0 0 0 0 -0.9229 8.4732 0.0456 H 0 0 0 0 0 0 -0.4636 10.8848 -0.8241 H 0 0 0 0 0 0 -0.4548 10.8746 0.9386 H 0 0 0 0 0 0 2.0952 11.6230 0.0489 H 0 0 0 0 0 0 -1.2747 13.0969 0.0741 H 0 0 0 0 0 0 -1.6428 15.5408 0.0899 H 0 0 0 0 0 0 0.3007 17.0958 0.0893 H 0 0 0 0 0 0 2.5925 16.2199 0.0730 H 0 0 0 0 0 0 5.2979 13.7906 0.0457 H 0 0 0 0 0 0 4.4118 15.0306 -0.8334 H 0 0 0 0 0 0 4.4206 15.0204 0.9477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03997777 > 33.5027 > 6.50554e-05 > 1 > ZINC03997777-5092 $$$$ ZINC03998909 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 14.6649 -1.1332 -3.4669 C 0 0 0 0 0 0 13.5110 -0.7720 -4.1857 C 0 0 0 0 0 0 12.2345 -1.0247 -3.6469 C 0 0 0 0 0 0 12.0942 -1.6428 -2.3823 C 0 0 0 0 0 0 13.2626 -2.0037 -1.6708 C 0 0 0 0 0 0 14.5392 -1.7493 -2.2086 C 0 0 0 0 0 0 10.8642 -1.8890 -1.8643 N 0 0 0 0 0 0 10.5951 -3.0650 -1.0365 C 0 0 0 0 0 0 9.2406 -3.7077 -1.3820 C 0 0 0 0 0 0 8.4362 -1.5757 -2.2921 C 0 0 0 0 0 0 9.7780 -0.9115 -1.9423 C 0 0 0 0 0 0 6.8139 -3.3286 -1.5904 C 0 0 0 0 0 0 5.6197 -2.4331 -1.1766 C 0 0 0 0 0 0 4.2878 -3.1793 -1.2965 C 0 0 0 0 0 0 4.2894 -4.3484 -1.6732 O 0 0 0 0 0 0 3.1744 -2.4985 -0.9872 N 0 0 0 0 0 0 1.9316 -3.0409 -1.0284 N 0 0 0 0 0 0 0.8840 -2.3076 -0.8451 C 0 0 0 0 0 0 0.8420 -0.8302 -0.7492 C 0 0 0 0 0 0 1.5903 -0.0320 -1.6451 C 0 0 0 0 0 0 1.5541 1.3707 -1.5606 C 0 0 0 0 0 0 0.7463 1.9975 -0.5959 C 0 0 0 0 0 0 -0.0284 1.2176 0.2830 C 0 0 0 0 0 0 0.0144 -0.1905 0.2101 C 0 0 0 0 0 0 -0.7423 -0.9193 1.0832 O 0 0 0 0 0 0 2.6180 2.4103 -2.7442 Br 0 0 0 0 0 0 15.6451 -0.9384 -3.8801 H 0 0 0 0 0 0 13.6069 -0.3034 -5.1548 H 0 0 0 0 0 0 11.3715 -0.7522 -4.2345 H 0 0 0 0 0 0 13.2023 -2.4634 -0.6959 H 0 0 0 0 0 0 15.4249 -2.0240 -1.6536 H 0 0 0 0 0 0 10.6258 -2.7715 0.0144 H 0 0 0 0 0 0 11.3786 -3.8140 -1.1702 H 0 0 0 0 0 0 9.0348 -4.5097 -0.6708 H 0 0 0 0 0 0 9.2973 -4.1722 -2.3688 H 0 0 0 0 0 0 8.4638 -1.9404 -3.3210 H 0 0 0 0 0 0 7.6514 -0.8208 -2.2479 H 0 0 0 0 0 0 9.7064 -0.4088 -0.9762 H 0 0 0 0 0 0 9.9951 -0.1206 -2.6614 H 0 0 0 0 0 0 6.7658 -4.2508 -1.0063 H 0 0 0 0 0 0 6.7178 -3.6316 -2.6357 H 0 0 0 0 0 0 5.5569 -1.5429 -1.8023 H 0 0 0 0 0 0 5.7286 -2.1033 -0.1428 H 0 0 0 0 0 0 3.2093 -1.5377 -0.6819 H 0 0 0 0 0 0 -0.0728 -2.8226 -0.7452 H 0 0 0 0 0 0 2.1867 -0.4913 -2.4195 H 0 0 0 0 0 0 0.7163 3.0762 -0.5359 H 0 0 0 0 0 0 -0.6513 1.7136 1.0136 H 0 0 0 0 0 0 -1.3208 -0.4115 1.6337 H 0 0 0 0 0 0 8.1449 -2.7034 -1.3680 N 0 3 0 0 0 0 8.1562 -2.3195 -0.4345 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 50 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03998909 > 49.9914 > 0.00010498 > 1 > ZINC03998909-5093 $$$$ ZINC03999713 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9344 -7.7223 -4.5677 C 0 0 0 0 0 0 2.8974 -7.9891 -3.1284 N 0 0 0 0 0 0 2.3350 -9.2997 -2.7274 C 0 0 0 0 0 0 2.8182 -9.8229 -1.3511 C 0 0 0 0 0 0 2.9935 -8.6950 -0.3888 C 0 0 0 0 0 0 2.9864 -8.6678 1.0391 C 0 0 0 0 0 0 2.8141 -9.6411 2.0507 C 0 0 0 0 0 0 2.8574 -9.2895 3.4149 C 0 0 0 0 0 0 3.0752 -7.9523 3.7954 C 0 0 0 0 0 0 3.2541 -6.9644 2.8094 C 0 0 0 0 0 0 3.2117 -7.3185 1.4457 C 0 0 0 0 0 0 3.3666 -6.5638 0.2865 N 0 0 0 0 0 0 3.1969 -7.4165 -0.8171 C 0 0 0 0 0 0 3.2402 -7.0158 -2.2469 C 0 0 0 0 0 0 3.5528 -5.8757 -2.6001 O 0 0 0 0 0 0 3.6544 -5.1307 0.2854 C 0 0 0 0 0 0 2.3888 -4.2539 0.2126 C 0 0 1 0 0 0 1.7832 -4.4220 1.1053 H 0 0 0 0 0 0 2.7332 -2.7609 0.1024 C 0 0 0 0 0 0 1.5145 -1.9973 -0.0907 N 0 0 0 0 0 0 1.3647 -0.6640 -0.1519 C 0 0 0 0 0 0 0.1017 -0.1359 -0.4880 C 0 0 0 0 0 0 -0.0887 1.2577 -0.5619 C 0 0 0 0 0 0 0.9842 2.1300 -0.2999 C 0 0 0 0 0 0 2.2474 1.6084 0.0361 C 0 0 0 0 0 0 2.4388 0.2149 0.1104 C 0 0 0 0 0 0 0.7513 3.8362 -0.3903 Cl 0 0 0 0 0 0 1.6009 -4.5898 -0.9160 O 0 0 0 0 0 0 2.2966 -6.8718 -4.8142 H 0 0 0 0 0 0 3.9509 -7.4809 -4.8819 H 0 0 0 0 0 0 2.5944 -8.5704 -5.1620 H 0 0 0 0 0 0 2.5154 -10.0620 -3.4861 H 0 0 0 0 0 0 1.2532 -9.1635 -2.6835 H 0 0 0 0 0 0 3.7711 -10.3390 -1.4751 H 0 0 0 0 0 0 2.1177 -10.5633 -0.9627 H 0 0 0 0 0 0 2.6438 -10.6688 1.7682 H 0 0 0 0 0 0 2.7204 -10.0487 4.1727 H 0 0 0 0 0 0 3.1047 -7.6858 4.8431 H 0 0 0 0 0 0 3.4188 -5.9398 3.1034 H 0 0 0 0 0 0 4.3486 -4.8976 -0.5205 H 0 0 0 0 0 0 4.2055 -4.8882 1.1942 H 0 0 0 0 0 0 3.4056 -2.5805 -0.7380 H 0 0 0 0 0 0 3.2432 -2.4275 1.0074 H 0 0 0 0 0 0 0.7608 -2.5927 -0.4226 H 0 0 0 0 0 0 -0.7308 -0.7937 -0.6907 H 0 0 0 0 0 0 -1.0577 1.6581 -0.8193 H 0 0 0 0 0 0 3.0699 2.2784 0.2367 H 0 0 0 0 0 0 3.4154 -0.1643 0.3689 H 0 0 0 0 0 0 2.1902 -4.6663 -1.6597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03999713 > 17_R_28_16_19_18 > 13.5039 > 8.93147e-05 > 1 > 17_R_28_16_19_18 > 17_R_28_16_19_18 > ZINC03999713-5094 $$$$ ZINC04000471 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.7611 -0.4257 0.4909 C 0 0 0 0 0 0 -0.0304 -0.0227 0.1334 S 0 0 0 0 0 0 -0.1078 1.7858 0.2039 C 0 0 0 0 0 0 1.2681 2.4041 -0.0693 C 0 0 0 0 0 0 1.2487 3.9409 -0.0139 C 0 0 0 0 0 0 2.6111 4.5800 -0.3501 C 0 0 1 0 0 0 2.9167 4.3564 -1.3731 H 0 0 0 0 0 0 2.6318 6.0822 -0.1291 C 0 0 0 0 0 0 1.8595 6.8596 -0.6899 O 0 0 0 0 0 0 3.5888 6.3771 0.7629 N 0 0 0 0 0 0 4.2033 5.2551 1.1858 C 0 0 0 0 0 0 5.1253 5.1744 1.9917 O 0 0 0 0 0 0 3.6530 4.2012 0.5794 N 0 0 0 0 0 0 3.8983 7.6980 1.2158 C 0 0 0 0 0 0 4.0579 8.7597 0.2794 C 0 0 0 0 0 0 4.3552 10.0731 0.7061 C 0 0 0 0 0 0 4.4998 10.2969 2.0830 C 0 0 0 0 0 0 4.3413 9.2774 3.0054 C 0 0 0 0 0 0 4.0404 7.9666 2.6040 C 0 0 0 0 0 0 4.4880 9.7547 4.2722 O 0 0 0 0 0 0 4.8557 11.0982 4.1295 C 0 0 1 0 0 0 5.8972 11.2212 4.4332 H 0 0 0 0 0 0 4.7426 11.4401 2.7210 N 0 0 0 0 0 0 3.9066 11.9480 4.9404 C 0 0 0 0 0 0 2.5143 11.8122 4.7866 C 0 0 0 0 0 0 1.6681 12.6508 5.5299 C 0 0 0 0 0 0 2.1260 13.5996 6.3683 N 0 0 0 0 0 0 3.4587 13.7390 6.5003 C 0 0 0 0 0 0 4.3868 12.9456 5.8052 C 0 0 0 0 0 0 -2.4194 0.0086 -0.2617 H 0 0 0 0 0 0 -1.9024 -1.5067 0.4887 H 0 0 0 0 0 0 -2.0496 -0.0434 1.4702 H 0 0 0 0 0 0 -0.8347 2.1372 -0.5295 H 0 0 0 0 0 0 -0.4697 2.0854 1.1883 H 0 0 0 0 0 0 1.9809 2.0144 0.6583 H 0 0 0 0 0 0 1.6190 2.0785 -1.0497 H 0 0 0 0 0 0 0.5038 4.3157 -0.7184 H 0 0 0 0 0 0 0.9161 4.2665 0.9735 H 0 0 0 0 0 0 3.9613 3.2541 0.7320 H 0 0 0 0 0 0 3.9469 8.5743 -0.7795 H 0 0 0 0 0 0 4.4701 10.8754 -0.0077 H 0 0 0 0 0 0 3.9209 7.1935 3.3488 H 0 0 0 0 0 0 3.9961 12.0996 2.5544 H 0 0 0 0 0 0 2.1026 11.0634 4.1259 H 0 0 0 0 0 0 0.5951 12.5627 5.4432 H 0 0 0 0 0 0 3.7959 14.5115 7.1755 H 0 0 0 0 0 0 5.4463 13.1050 5.9390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04000471 > 6_S_13_8_5_7 > 21_R_20_23_24_22 > -18.2506 > 0.000149163 > 1 > 6_S_13_8_5_7 > 21_R_20_23_24_22 > 6_S_13_8_5_7 > 21_R_20_23_24_22 > ZINC04000471-5095 $$$$ ZINC04000606 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 13.9883 -1.0487 -1.4105 C 0 0 0 0 0 0 12.5901 -0.4715 -1.4942 C 0 0 0 0 0 0 12.4048 0.9186 -1.6296 C 0 0 0 0 0 0 11.1040 1.4501 -1.6986 C 0 0 0 0 0 0 9.9873 0.5950 -1.6354 C 0 0 0 0 0 0 10.1586 -0.8002 -1.5088 C 0 0 0 0 0 0 11.4709 -1.3270 -1.4287 C 0 0 0 0 0 0 8.9805 -1.5925 -1.4341 N 0 0 0 0 0 0 8.8182 -2.9189 -1.5930 C 0 0 0 0 0 0 9.7284 -3.6983 -1.8646 O 0 0 0 0 0 0 7.3932 -3.4711 -1.4433 C 0 0 1 0 0 0 7.1437 -3.9257 -2.4035 H 0 0 0 0 0 0 7.3329 -4.5611 -0.3664 C 0 0 0 0 0 0 5.9947 -5.3129 -0.3994 C 0 0 0 0 0 0 6.0223 -6.5396 -0.4655 O 0 0 0 0 0 0 4.8195 -4.5828 -0.2693 N 0 0 0 0 0 0 4.7963 -3.3077 -0.5025 C 0 0 0 0 0 0 6.1183 -2.2217 -1.1130 S 0 0 0 0 0 0 3.6566 -2.5410 -0.3195 N 0 0 0 0 0 0 2.5125 -3.0222 0.1603 N 0 0 0 0 0 0 1.4744 -2.2606 0.2366 C 0 0 0 0 0 0 1.3600 -0.8880 -0.2931 C 0 0 0 0 0 0 1.7608 -0.5672 -1.6113 C 0 0 0 0 0 0 1.6334 0.7505 -2.0938 C 0 0 0 0 0 0 1.0969 1.7549 -1.2663 C 0 0 0 0 0 0 0.6816 1.4397 0.0413 C 0 0 0 0 0 0 0.8076 0.1216 0.5241 C 0 0 0 0 0 0 0.9446 3.3677 -1.8555 Cl 0 0 0 0 0 0 14.2878 -1.1596 -0.3682 H 0 0 0 0 0 0 14.0309 -2.0292 -1.8862 H 0 0 0 0 0 0 14.7106 -0.4023 -1.9097 H 0 0 0 0 0 0 13.2573 1.5812 -1.6777 H 0 0 0 0 0 0 10.9632 2.5163 -1.8000 H 0 0 0 0 0 0 8.9980 1.0246 -1.6907 H 0 0 0 0 0 0 11.6426 -2.3861 -1.3088 H 0 0 0 0 0 0 8.1231 -1.0883 -1.2710 H 0 0 0 0 0 0 8.1364 -5.2857 -0.5116 H 0 0 0 0 0 0 7.4805 -4.1366 0.6273 H 0 0 0 0 0 0 3.7018 -1.5551 -0.5316 H 0 0 0 0 0 0 0.5970 -2.6621 0.7454 H 0 0 0 0 0 0 2.1510 -1.3363 -2.2642 H 0 0 0 0 0 0 1.9381 0.9917 -3.1020 H 0 0 0 0 0 0 0.2645 2.2109 0.6726 H 0 0 0 0 0 0 0.4846 -0.1082 1.5300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04000606 > 11_R_18_9_13_12 > 2.15929 > 9.73536e-05 > 1 > 11_R_18_9_13_12 > 11_R_18_9_13_12 > ZINC04000606-5096 $$$$ ZINC04000695 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8469 4.8688 -0.4828 C 0 0 0 0 0 0 -4.3925 3.6332 -1.0126 O 0 0 0 0 0 0 -3.1734 3.1432 -0.5918 C 0 0 0 0 0 0 -2.3348 3.8162 0.3312 C 0 0 0 0 0 0 -1.1013 3.2591 0.7152 C 0 0 0 0 0 0 -0.6816 2.0248 0.1825 C 0 0 0 0 0 0 -1.5184 1.3484 -0.7278 C 0 0 0 0 0 0 -2.7635 1.8980 -1.1223 C 0 0 0 0 0 0 -3.6201 1.2833 -2.0124 O 0 0 0 0 0 0 -3.2688 0.0028 -2.5145 C 0 0 0 0 0 0 0.6046 1.4375 0.5665 C 0 0 0 0 0 0 1.9091 2.0211 0.5664 C 0 0 0 0 0 0 2.7019 1.0161 1.0566 C 0 0 0 0 0 0 1.9148 -0.0963 1.2698 N 0 0 0 0 0 0 0.6275 0.1748 0.9652 N 0 0 0 0 0 0 2.3007 -1.3761 1.7487 C 0 0 0 0 0 0 3.6553 -1.7810 1.7026 C 0 0 0 0 0 0 4.0367 -3.0505 2.1802 C 0 0 0 0 0 0 3.0695 -3.9269 2.7072 C 0 0 0 0 0 0 1.7186 -3.5345 2.7540 C 0 0 0 0 0 0 1.3358 -2.2659 2.2759 C 0 0 0 0 0 0 2.2922 3.3903 0.1674 C 0 0 0 0 0 0 3.4321 3.7543 -0.3147 N 0 0 0 0 0 0 4.3365 2.8018 -0.6715 N 0 0 0 0 0 0 5.6469 3.0136 -0.9228 C 0 0 0 0 0 0 6.7142 1.8015 -1.2467 S 0 0 0 0 0 0 5.9942 4.3085 -0.8698 N 0 0 0 0 0 0 -4.9656 4.8189 0.6003 H 0 0 0 0 0 0 -4.1697 5.6851 -0.7374 H 0 0 0 0 0 0 -5.8215 5.1048 -0.9098 H 0 0 0 0 0 0 -2.6188 4.7625 0.7641 H 0 0 0 0 0 0 -0.4844 3.7784 1.4334 H 0 0 0 0 0 0 -1.1759 0.3994 -1.1112 H 0 0 0 0 0 0 -2.3473 0.0422 -3.0969 H 0 0 0 0 0 0 -3.1590 -0.7255 -1.7098 H 0 0 0 0 0 0 -4.0598 -0.3529 -3.1745 H 0 0 0 0 0 0 3.7603 1.0059 1.2722 H 0 0 0 0 0 0 4.4164 -1.1350 1.2921 H 0 0 0 0 0 0 5.0731 -3.3536 2.1382 H 0 0 0 0 0 0 3.3628 -4.9010 3.0722 H 0 0 0 0 0 0 0.9733 -4.2059 3.1553 H 0 0 0 0 0 0 0.2953 -1.9772 2.3182 H 0 0 0 0 0 0 1.5388 4.1669 0.2979 H 0 0 0 0 0 0 3.9874 1.8538 -0.7227 H 0 0 0 0 0 0 5.2719 4.9839 -0.6701 H 0 0 0 0 0 0 6.9519 4.5664 -1.0501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04000695 > -14.0497 > 4.24526e-05 > 1 > ZINC04000695-5097 $$$$ ZINC04000803 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2038 -5.4194 -1.6484 C 0 0 0 0 0 0 2.9111 -4.8554 -2.1282 C 0 0 0 0 0 0 1.8745 -5.3619 -2.8606 C 0 0 0 0 0 0 0.9231 -4.3109 -2.9821 C 0 0 0 0 0 0 1.4417 -3.2350 -2.3164 C 0 0 0 0 0 0 2.6614 -3.5596 -1.7902 O 0 0 0 0 0 0 0.8988 -1.8787 -2.1107 C 0 0 0 0 0 0 -0.1905 -1.5606 -2.5850 O 0 0 0 0 0 0 1.6952 -1.0687 -1.3952 N 0 0 0 0 0 0 1.5055 0.2872 -1.0140 C 0 0 0 0 0 0 2.6453 1.0086 -0.5996 C 0 0 0 0 0 0 2.5334 2.3535 -0.1991 C 0 0 0 0 0 0 1.2766 2.9861 -0.1993 C 0 0 0 0 0 0 0.1233 2.2715 -0.5886 C 0 0 0 0 0 0 0.2417 0.9265 -0.9968 C 0 0 0 0 0 0 -1.2010 2.9217 -0.5702 C 0 0 0 0 0 0 -1.7742 3.3288 0.5117 N 0 0 0 0 0 0 -1.1758 3.0983 1.7088 N 0 0 0 0 0 0 -1.6472 3.4967 2.8971 C 0 0 0 0 0 0 -2.6912 4.1282 3.0529 O 0 0 0 0 0 0 -0.8087 3.1242 4.0514 C 0 0 0 0 0 0 -0.9925 3.3454 5.3927 C 0 0 0 0 0 0 0.1270 2.7753 6.0637 C 0 0 0 0 0 0 0.8980 2.2553 5.0679 C 0 0 0 0 0 0 0.3623 2.4484 3.8375 O 0 0 0 0 0 0 2.5516 1.3534 5.3273 Br 0 0 0 0 0 0 -1.9030 3.1371 -1.8786 C 0 0 0 0 0 0 5.0450 -4.8594 -2.0567 H 0 0 0 0 0 0 4.2636 -5.3777 -0.5608 H 0 0 0 0 0 0 4.3120 -6.4605 -1.9525 H 0 0 0 0 0 0 1.8067 -6.3637 -3.2601 H 0 0 0 0 0 0 -0.0298 -4.3266 -3.4917 H 0 0 0 0 0 0 2.5735 -1.4979 -1.1453 H 0 0 0 0 0 0 3.6194 0.5403 -0.5945 H 0 0 0 0 0 0 3.4135 2.9012 0.1062 H 0 0 0 0 0 0 1.1954 4.0210 0.1043 H 0 0 0 0 0 0 -0.6559 0.3961 -1.2792 H 0 0 0 0 0 0 -0.3099 2.5797 1.6811 H 0 0 0 0 0 0 -1.8396 3.8595 5.8244 H 0 0 0 0 0 0 0.3399 2.7488 7.1222 H 0 0 0 0 0 0 -2.0867 2.1877 -2.3818 H 0 0 0 0 0 0 -2.8657 3.6314 -1.7409 H 0 0 0 0 0 0 -1.3001 3.7588 -2.5402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04000803 > 12.688 > 7.54823e-05 > 1 > ZINC04000803-5098 $$$$ ZINC04000821 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9354 7.0218 -0.3970 C 0 0 0 0 0 0 -0.7207 5.6014 -0.7916 C 0 0 0 0 0 0 0.3647 4.8979 -1.2325 C 0 0 0 0 0 0 -0.0840 3.5635 -1.4390 C 0 0 0 0 0 0 -1.4112 3.5417 -1.1106 C 0 0 0 0 0 0 -1.8105 4.7878 -0.7132 O 0 0 0 0 0 0 -2.3886 2.4365 -1.1294 C 0 0 0 0 0 0 -2.0525 1.3105 -1.4927 O 0 0 0 0 0 0 -3.6233 2.7881 -0.7364 N 0 0 0 0 0 0 -4.8074 2.0101 -0.6311 C 0 0 0 0 0 0 -4.8242 0.5938 -0.6433 C 0 0 0 0 0 0 -6.0406 -0.1047 -0.5154 C 0 0 0 0 0 0 -7.2526 0.5984 -0.3653 C 0 0 0 0 0 0 -7.2399 2.0077 -0.3544 C 0 0 0 0 0 0 -6.0247 2.7075 -0.4786 C 0 0 0 0 0 0 -8.5225 -0.1388 -0.2253 C 0 0 0 0 0 0 -9.1077 -0.3746 0.9026 N 0 0 0 0 0 0 -8.4391 0.1283 2.0268 N 0 0 2 0 0 0 -9.1679 1.3950 2.9302 S 0 0 0 0 0 0 -8.2854 1.6617 4.0747 O 0 0 0 0 0 0 -9.5057 2.4657 1.9800 O 0 0 0 0 0 0 -10.6871 0.6444 3.5153 C 0 0 0 0 0 0 -11.8347 0.6657 2.6978 C 0 0 0 0 0 0 -13.0303 0.0769 3.1585 C 0 0 0 0 0 0 -13.0734 -0.5264 4.4314 C 0 0 0 0 0 0 -11.9240 -0.5431 5.2468 C 0 0 0 0 0 0 -10.7260 0.0441 4.7897 C 0 0 0 0 0 0 -14.2211 -1.0905 4.8719 F 0 0 0 0 0 0 -9.1714 -0.6414 -1.4800 C 0 0 0 0 0 0 -1.6803 7.4927 -1.0384 H 0 0 0 0 0 0 -1.2840 7.0881 0.6337 H 0 0 0 0 0 0 -0.0106 7.5932 -0.4778 H 0 0 0 0 0 0 1.3589 5.2920 -1.3874 H 0 0 0 0 0 0 0.4846 2.7123 -1.7853 H 0 0 0 0 0 0 -3.7026 3.7708 -0.5221 H 0 0 0 0 0 0 -3.9166 0.0172 -0.7418 H 0 0 0 0 0 0 -6.0371 -1.1855 -0.5262 H 0 0 0 0 0 0 -8.1645 2.5570 -0.2399 H 0 0 0 0 0 0 -6.0415 3.7877 -0.4587 H 0 0 0 0 0 0 -7.4811 0.3919 1.7996 H 0 0 0 0 0 0 -11.7848 1.1283 1.7227 H 0 0 0 0 0 0 -13.9150 0.0849 2.5390 H 0 0 0 0 0 0 -11.9656 -1.0069 6.2213 H 0 0 0 0 0 0 -9.8386 0.0375 5.4059 H 0 0 0 0 0 0 -8.5101 -1.3286 -2.0076 H 0 0 0 0 0 0 -10.1023 -1.1694 -1.2691 H 0 0 0 0 0 0 -9.4019 0.1867 -2.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04000821 > 14.3504 > 6.71868e-05 > 1 > 18_R_19_17_40 > 18_R_19_17_40 > ZINC04000821-5099 $$$$ ZINC04000899 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.7267 8.5886 -0.5731 C 0 0 0 0 0 0 -3.8213 7.4469 -0.1597 C 0 0 0 0 0 0 -4.1288 6.1252 -0.5395 C 0 0 0 0 0 0 -3.2863 5.0629 -0.1584 C 0 0 0 0 0 0 -2.1179 5.3151 0.5991 C 0 0 0 0 0 0 -1.8238 6.6382 0.9884 C 0 0 0 0 0 0 -2.6661 7.7000 0.6065 C 0 0 0 0 0 0 -1.2363 4.2915 1.0380 N 0 0 0 0 0 0 -0.9765 3.1013 0.4798 C 0 0 0 0 0 0 -1.5021 2.7191 -0.5702 O 0 0 0 0 0 0 -0.0385 2.4358 1.2539 N 0 0 0 0 0 0 0.4402 1.2819 0.8972 C 0 0 0 0 0 0 0.1524 0.5296 -0.2381 N 0 0 0 0 0 0 -0.4984 0.8854 -0.9296 H 0 0 0 0 0 0 0.7498 -0.6393 -0.4227 N 0 0 0 0 0 0 1.5527 -0.9012 0.5430 C 0 0 0 0 0 0 1.6548 0.3223 1.8224 S 0 0 0 0 0 0 2.3742 -2.1562 0.6551 C 0 0 0 0 0 0 1.6365 -3.2418 1.4432 C 0 0 0 0 0 0 2.1663 -3.7120 2.4476 O 0 0 0 0 0 0 0.4395 -3.6268 0.9621 N 0 0 0 0 0 0 -0.4921 -4.5512 1.5049 C 0 0 0 0 0 0 -0.0976 -5.6496 2.3058 C 0 0 0 0 0 0 -1.0572 -6.5543 2.7970 C 0 0 0 0 0 0 -2.4173 -6.3763 2.4866 C 0 0 0 0 0 0 -2.8174 -5.2935 1.6820 C 0 0 0 0 0 0 -1.8623 -4.3807 1.1863 C 0 0 0 0 0 0 -2.3266 -3.2166 0.3261 C 0 0 0 0 0 0 -4.6978 9.3945 0.1608 H 0 0 0 0 0 0 -4.4105 8.9890 -1.5365 H 0 0 0 0 0 0 -5.7604 8.2532 -0.6624 H 0 0 0 0 0 0 -5.0151 5.9172 -1.1210 H 0 0 0 0 0 0 -3.5621 4.0603 -0.4464 H 0 0 0 0 0 0 -0.9433 6.8504 1.5768 H 0 0 0 0 0 0 -2.4202 8.7084 0.9059 H 0 0 0 0 0 0 -0.6732 4.5061 1.8461 H 0 0 0 0 0 0 2.6205 -2.5400 -0.3349 H 0 0 0 0 0 0 3.3221 -1.9372 1.1478 H 0 0 0 0 0 0 0.1061 -3.0987 0.1707 H 0 0 0 0 0 0 0.9407 -5.8193 2.5498 H 0 0 0 0 0 0 -0.7459 -7.3867 3.4110 H 0 0 0 0 0 0 -3.1534 -7.0712 2.8647 H 0 0 0 0 0 0 -3.8651 -5.1684 1.4499 H 0 0 0 0 0 0 -1.9209 -3.3008 -0.6823 H 0 0 0 0 0 0 -3.4138 -3.1887 0.2484 H 0 0 0 0 0 0 -2.0010 -2.2685 0.7563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04000899 > 2.04035 > 8.98383e-05 > 1 > ZINC04000899-5100 $$$$ ZINC04000900 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.5762 -1.9901 2.4318 C 0 0 0 0 0 0 6.1601 -1.9595 1.8956 C 0 0 0 0 0 0 5.9288 -1.9016 0.5067 C 0 0 0 0 0 0 4.6128 -1.8696 0.0065 C 0 0 0 0 0 0 3.5119 -1.8997 0.8951 C 0 0 0 0 0 0 3.7502 -1.9506 2.2841 C 0 0 0 0 0 0 5.0662 -1.9828 2.7832 C 0 0 0 0 0 0 2.1604 -1.8141 0.4698 N 0 0 0 0 0 0 1.6496 -1.9424 -0.7731 C 0 0 0 0 0 0 2.2013 -2.5993 -1.6531 O 0 0 0 0 0 0 0.3876 -1.3864 -0.9167 N 0 0 0 0 0 0 0.2665 -0.1091 -0.7288 C 0 0 0 0 0 0 -0.9606 0.5284 -0.7215 N 0 0 0 0 0 0 -1.8126 0.0085 -0.8835 H 0 0 0 0 0 0 -1.0227 1.8244 -0.4331 N 0 0 0 0 0 0 0.1457 2.3184 -0.2394 C 0 0 0 0 0 0 1.4989 1.1907 -0.4432 S 0 0 0 0 0 0 0.4399 3.7479 0.1328 C 0 0 0 0 0 0 0.9203 3.8635 1.5837 C 0 0 0 0 0 0 0.1364 4.2609 2.4424 O 0 0 0 0 0 0 2.2036 3.5285 1.8236 N 0 0 0 0 0 0 2.8965 3.4581 3.0631 C 0 0 0 0 0 0 2.5559 4.2688 4.1726 C 0 0 0 0 0 0 3.2861 4.1805 5.3724 C 0 0 0 0 0 0 4.3685 3.2888 5.4747 C 0 0 0 0 0 0 4.7230 2.4879 4.3738 C 0 0 0 0 0 0 3.9973 2.5699 3.1666 C 0 0 0 0 0 0 4.4069 1.6826 2.0024 C 0 0 0 0 0 0 7.6260 -2.5481 3.3673 H 0 0 0 0 0 0 8.2517 -2.4672 1.7211 H 0 0 0 0 0 0 7.9312 -0.9761 2.6165 H 0 0 0 0 0 0 6.7592 -1.8794 -0.1841 H 0 0 0 0 0 0 4.4718 -1.8104 -1.0620 H 0 0 0 0 0 0 2.9243 -1.9644 2.9804 H 0 0 0 0 0 0 5.2295 -2.0238 3.8505 H 0 0 0 0 0 0 1.5032 -1.5152 1.1729 H 0 0 0 0 0 0 1.1897 4.1664 -0.5381 H 0 0 0 0 0 0 -0.4573 4.3562 0.0108 H 0 0 0 0 0 0 2.7178 3.1718 1.0356 H 0 0 0 0 0 0 1.7382 4.9725 4.1222 H 0 0 0 0 0 0 3.0136 4.8009 6.2138 H 0 0 0 0 0 0 4.9277 3.2209 6.3967 H 0 0 0 0 0 0 5.5571 1.8070 4.4639 H 0 0 0 0 0 0 4.6617 2.2807 1.1278 H 0 0 0 0 0 0 5.2760 1.0727 2.2510 H 0 0 0 0 0 0 3.5959 1.0033 1.7412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04000900 > -2.18426 > 5.60501e-05 > 1 > ZINC04000900-5101 $$$$ ZINC04000924 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5355 -1.5965 4.5218 C 0 0 0 0 0 0 -3.2464 -1.0254 3.3148 C 0 0 0 0 0 0 -2.5424 -0.4580 2.4157 N 0 0 0 0 0 0 -3.2584 0.1071 1.3196 N 0 0 0 0 0 0 -2.4676 0.7115 0.4978 C 0 0 0 0 0 0 -3.0954 1.2792 -0.6052 N 0 0 0 0 0 0 -2.6568 2.2492 -1.4196 C 0 0 0 0 0 0 -3.3773 2.6786 -2.3141 O 0 0 0 0 0 0 -1.2642 2.8369 -1.2360 C 0 0 0 0 0 0 -0.2505 1.7163 -0.9976 C 0 0 2 0 0 0 -0.3595 0.9705 -1.7872 H 0 0 0 0 0 0 -0.6339 0.8856 0.5698 S 0 0 0 0 0 0 1.1905 2.2335 -1.1082 C 0 0 0 0 0 0 1.5140 2.8746 -2.1049 O 0 0 0 0 0 0 2.0288 1.9296 -0.1001 N 0 0 0 0 0 0 3.3997 2.2591 0.0830 C 0 0 0 0 0 0 4.0983 1.5573 1.0894 C 0 0 0 0 0 0 5.4555 1.8328 1.3454 C 0 0 0 0 0 0 6.1271 2.8195 0.6002 C 0 0 0 0 0 0 5.4377 3.5320 -0.3984 C 0 0 0 0 0 0 4.0803 3.2579 -0.6559 C 0 0 0 0 0 0 -4.7207 -1.2181 3.3127 C 0 0 0 0 0 0 -5.5114 -0.6900 4.3554 C 0 0 0 0 0 0 -6.9076 -0.8799 4.3648 C 0 0 0 0 0 0 -7.5406 -1.6096 3.3275 C 0 0 0 0 0 0 -6.7446 -2.1409 2.2897 C 0 0 0 0 0 0 -5.3514 -1.9494 2.2842 C 0 0 0 0 0 0 -7.3201 -2.8455 1.2862 F 0 0 0 0 0 0 -8.8989 -1.8395 3.2654 O 0 0 0 0 0 0 -9.7243 -1.2876 4.2799 C 0 0 0 0 0 0 -2.4583 -0.8402 5.3024 H 0 0 0 0 0 0 -3.0765 -2.4559 4.9185 H 0 0 0 0 0 0 -1.5296 -1.9226 4.2555 H 0 0 0 0 0 0 -4.0516 1.0039 -0.7631 H 0 0 0 0 0 0 -1.2740 3.5443 -0.4063 H 0 0 0 0 0 0 -1.0134 3.4074 -2.1324 H 0 0 0 0 0 0 1.6180 1.3538 0.6196 H 0 0 0 0 0 0 3.6020 0.7958 1.6731 H 0 0 0 0 0 0 5.9823 1.2864 2.1143 H 0 0 0 0 0 0 7.1686 3.0319 0.7952 H 0 0 0 0 0 0 5.9484 4.2937 -0.9695 H 0 0 0 0 0 0 3.5847 3.8345 -1.4221 H 0 0 0 0 0 0 -5.0469 -0.1262 5.1519 H 0 0 0 0 0 0 -7.4717 -0.4538 5.1797 H 0 0 0 0 0 0 -4.7637 -2.3613 1.4772 H 0 0 0 0 0 0 -9.4714 -1.6887 5.2622 H 0 0 0 0 0 0 -9.6547 -0.1993 4.3032 H 0 0 0 0 0 0 -10.7635 -1.5463 4.0769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04000924 > 10_S_12_13_9_11 > -26.8877 > 0.0001206 > 1 > 10_S_12_13_9_11 > 10_S_12_13_9_11 > ZINC04000924-5102 $$$$ ZINC04000930 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.3906 2.5642 10.6759 C 0 0 0 0 0 0 5.9851 1.5869 9.7464 C 0 0 0 0 0 0 5.3893 1.9746 8.5307 C 0 0 0 0 0 0 5.1885 3.3414 8.2424 C 0 0 0 0 0 0 5.6104 4.3178 9.1697 C 0 0 0 0 0 0 6.2063 3.9299 10.3854 C 0 0 0 0 0 0 4.5784 3.7256 7.0449 N 0 0 0 0 0 0 3.2887 3.8542 7.0059 C 0 0 0 0 0 0 2.5121 3.6154 8.1381 N 0 0 0 0 0 0 3.0320 3.3432 8.9579 H 0 0 0 0 0 0 1.1336 3.7406 8.1408 C 0 0 0 0 0 0 0.5021 4.0924 7.0666 N 0 0 0 0 0 0 1.3252 4.3385 5.8922 C 0 0 0 0 0 0 2.6087 4.2359 5.8375 N 0 0 0 0 0 0 0.6085 4.7345 4.6246 C 0 0 0 0 0 0 0.1493 3.3084 3.5874 S 0 0 0 0 0 0 -0.6661 4.0105 2.1735 C 0 0 0 0 0 0 -0.9177 5.6626 2.0377 S 0 0 0 0 0 0 -1.0598 3.0948 1.2224 N 0 0 0 0 0 0 -0.8260 1.6388 1.3031 C 0 0 0 0 0 0 0.1925 1.2113 0.2317 C 0 0 0 0 0 0 -0.2839 1.6162 -1.1720 C 0 0 0 0 0 0 -0.6787 3.1006 -1.2190 C 0 0 0 0 0 0 -1.6546 3.4543 -0.0820 C 0 0 0 0 0 0 0.4726 3.4778 9.3225 N 0 0 0 0 0 0 6.8553 2.2670 11.6052 H 0 0 0 0 0 0 6.1396 0.5393 9.9608 H 0 0 0 0 0 0 5.0886 1.2213 7.8157 H 0 0 0 0 0 0 5.4799 5.3676 8.9465 H 0 0 0 0 0 0 6.5305 4.6817 11.0905 H 0 0 0 0 0 0 1.2496 5.4102 4.0567 H 0 0 0 0 0 0 -0.2877 5.2908 4.9007 H 0 0 0 0 0 0 -1.7752 1.1358 1.1136 H 0 0 0 0 0 0 -0.5132 1.2674 2.2762 H 0 0 0 0 0 0 0.3500 0.1330 0.2736 H 0 0 0 0 0 0 1.1588 1.6724 0.4417 H 0 0 0 0 0 0 0.4911 1.4071 -1.9103 H 0 0 0 0 0 0 -1.1456 1.0072 -1.4484 H 0 0 0 0 0 0 0.2141 3.7223 -1.1362 H 0 0 0 0 0 0 -1.1283 3.3363 -2.1843 H 0 0 0 0 0 0 -1.9529 4.4974 -0.1731 H 0 0 0 0 0 0 -2.5780 2.8872 -0.2055 H 0 0 0 0 0 0 0.8902 3.2008 10.1979 H 0 0 0 0 0 0 -0.5337 3.5527 9.3857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04000930 > -7.83486 > 6.40393e-05 > 1 > ZINC04000930-5103 $$$$ ZINC04001148 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.8739 1.6096 -1.8979 C 0 0 0 0 0 0 9.3329 0.6669 -0.9581 C 0 0 0 0 0 0 8.4133 -0.0291 -0.1486 C 0 0 0 0 0 0 7.0298 0.2156 -0.2687 C 0 0 0 0 0 0 6.5743 1.1570 -1.2197 C 0 0 0 0 0 0 7.4933 1.8526 -2.0296 C 0 0 0 0 0 0 6.1730 -0.4671 0.5164 N 0 0 0 0 0 0 4.9972 0.1689 0.9422 N 0 0 0 0 0 0 3.7501 -0.3663 0.6557 C 0 0 0 0 0 0 2.5276 0.1636 0.9126 C 0 0 0 0 0 0 2.3370 1.4764 1.5704 C 0 0 0 0 0 0 3.2860 2.1589 1.9584 O 0 0 0 0 0 0 1.0497 1.9662 1.7416 N 0 0 0 0 0 0 0.0426 1.2492 1.3717 C 0 0 0 0 0 0 0.1151 -0.0368 0.8065 N 0 0 0 0 0 0 1.3223 -0.5943 0.5247 C 0 0 0 0 0 0 1.3870 -1.6974 -0.0279 O 0 0 0 0 0 0 -1.1271 -0.7881 0.5113 C 0 0 0 0 0 0 -1.6473 -0.5071 -0.9139 C 0 0 0 0 0 0 -2.9767 -1.1850 -1.1931 C 0 0 0 0 0 0 -4.1281 -0.4893 -1.2624 C 0 0 0 0 0 0 -5.4798 -1.1060 -1.5763 C 0 0 0 0 0 0 -5.3539 -2.5226 -2.1615 C 0 0 0 0 0 0 -4.3190 -3.3491 -1.3883 C 0 0 0 0 0 0 -2.9284 -2.6902 -1.4297 C 0 0 0 0 0 0 -1.5959 2.0160 1.5904 S 0 0 0 0 0 0 9.5789 2.1421 -2.5202 H 0 0 0 0 0 0 10.3913 0.4755 -0.8582 H 0 0 0 0 0 0 8.7822 -0.7497 0.5661 H 0 0 0 0 0 0 5.5169 1.3428 -1.3398 H 0 0 0 0 0 0 7.1359 2.5691 -2.7544 H 0 0 0 0 0 0 6.5727 -1.1599 1.1366 H 0 0 0 0 0 0 5.0704 1.0910 1.3649 H 0 0 0 0 0 0 3.8254 -1.3314 0.1699 H 0 0 0 0 0 0 -0.9504 -1.8586 0.6265 H 0 0 0 0 0 0 -1.9063 -0.5982 1.2488 H 0 0 0 0 0 0 -1.7604 0.5669 -1.0650 H 0 0 0 0 0 0 -0.9214 -0.8420 -1.6567 H 0 0 0 0 0 0 -4.1247 0.5756 -1.0792 H 0 0 0 0 0 0 -6.0155 -0.4629 -2.2753 H 0 0 0 0 0 0 -6.0628 -1.1280 -0.6551 H 0 0 0 0 0 0 -5.0520 -2.4600 -3.2082 H 0 0 0 0 0 0 -6.3247 -3.0195 -2.1505 H 0 0 0 0 0 0 -4.2629 -4.3612 -1.7908 H 0 0 0 0 0 0 -4.6429 -3.4484 -0.3513 H 0 0 0 0 0 0 -2.4654 -2.8601 -2.4025 H 0 0 0 0 0 0 -2.2835 -3.1688 -0.6931 H 0 0 0 0 0 0 -1.1514 3.1591 2.1197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04001148 > 34.0352 > 0.000126413 > 1 > ZINC04001148-5104 $$$$ ZINC04001193 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2397 1.6899 0.0447 C 0 0 0 0 0 0 -0.4541 1.9011 1.3758 C 0 0 0 0 0 0 -1.0294 0.9548 2.1374 C 0 0 0 0 0 0 -1.0995 -0.5284 1.8233 C 0 0 0 0 0 0 -0.7202 -1.3585 2.9639 N 0 0 0 0 0 0 0.5525 -1.7311 3.3678 C 0 0 0 0 0 0 0.4811 -2.3798 4.5337 C 0 0 0 0 0 0 -0.8376 -2.4378 4.9118 N 0 0 0 0 0 0 -1.1993 -2.8489 5.7576 H 0 0 0 0 0 0 -1.6003 -1.7894 3.9540 C 0 0 0 0 0 0 -2.8786 -1.6022 3.9694 N 0 0 0 0 0 0 -3.4806 -2.1622 5.1407 N 0 0 0 0 0 0 -4.7174 -2.4727 5.0483 C 0 0 0 0 0 0 -5.5467 -2.2491 3.7839 C 0 0 0 0 0 0 -5.4415 -3.0463 6.2182 C 0 0 0 0 0 0 -6.3561 -4.1087 6.0210 C 0 0 0 0 0 0 -7.0563 -4.6763 7.1031 C 0 0 0 0 0 0 -6.8470 -4.1910 8.4060 C 0 0 0 0 0 0 -5.9328 -3.1446 8.6235 C 0 0 0 0 0 0 -5.2279 -2.5765 7.5445 C 0 0 0 0 0 0 -4.3459 -1.5688 7.8199 O 0 0 0 0 0 0 1.5717 -2.8819 5.2136 N 0 0 0 0 0 0 2.8565 -2.7020 4.6509 C 0 0 0 0 0 0 3.8625 -3.1389 5.2145 O 0 0 0 0 0 0 2.9423 -2.0083 3.4192 N 0 0 0 0 0 0 1.8321 -1.4945 2.6995 C 0 0 0 0 0 0 1.9604 -0.9191 1.6167 O 0 0 0 0 0 0 4.2718 -1.8468 2.8665 C 0 0 0 0 0 0 1.5033 -3.5835 6.4671 C 0 0 0 0 0 0 -0.4421 3.5601 1.8531 Cl 0 0 0 0 0 0 -0.3700 1.0724 -0.6147 H 0 0 0 0 0 0 1.1995 1.1954 0.1927 H 0 0 0 0 0 0 0.4239 2.6379 -0.4615 H 0 0 0 0 0 0 -1.5028 1.2535 3.0619 H 0 0 0 0 0 0 -2.1248 -0.7594 1.5306 H 0 0 0 0 0 0 -0.4890 -0.7776 0.9564 H 0 0 0 0 0 0 -5.2497 -2.9575 3.0110 H 0 0 0 0 0 0 -6.6127 -2.3655 3.9759 H 0 0 0 0 0 0 -5.4013 -1.2379 3.4031 H 0 0 0 0 0 0 -6.5234 -4.5045 5.0298 H 0 0 0 0 0 0 -7.7523 -5.4856 6.9337 H 0 0 0 0 0 0 -7.3819 -4.6221 9.2398 H 0 0 0 0 0 0 -5.7672 -2.7751 9.6252 H 0 0 0 0 0 0 -3.8561 -1.3260 7.0407 H 0 0 0 0 0 0 4.9051 -1.4217 3.6475 H 0 0 0 0 0 0 4.6168 -2.8396 2.5739 H 0 0 0 0 0 0 4.2646 -1.1743 2.0090 H 0 0 0 0 0 0 1.9201 -4.5796 6.3066 H 0 0 0 0 0 0 2.0880 -3.0137 7.1919 H 0 0 0 0 0 0 0.4624 -3.6484 6.7792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04001193 > 3.88493 > 0.000125955 > 1 > ZINC04001193-5105 $$$$ ZINC04003604 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6811 -0.8057 0.0888 C 0 0 0 0 0 0 -2.4604 -0.0804 0.0979 O 0 0 0 0 0 0 -1.2776 -0.7858 0.0178 C 0 0 0 0 0 0 -1.2048 -2.1975 -0.0896 C 0 0 0 0 0 0 0.0407 -2.8539 -0.1678 C 0 0 0 0 0 0 1.2482 -2.1151 -0.1406 C 0 0 0 0 0 0 1.1698 -0.7135 -0.0339 C 0 0 0 0 0 0 -0.0708 -0.0528 0.0443 C 0 0 0 0 0 0 -0.0267 1.4094 0.1543 C 0 0 0 0 0 0 1.1361 2.0993 0.1870 C 0 0 0 0 0 0 2.4251 1.3926 0.0978 C 0 0 0 0 0 0 3.5190 1.9500 0.1139 O 0 0 0 0 0 0 2.3580 0.0534 -0.0044 N 0 0 0 0 0 0 3.2267 -0.4546 -0.0640 H 0 0 0 0 0 0 1.1547 3.6172 0.2884 C 0 0 0 0 0 0 1.4842 4.1006 1.7092 C 0 0 0 0 0 0 1.4855 5.5552 1.7695 N 0 0 0 0 0 0 1.3674 6.2690 2.8935 C 0 0 0 0 0 0 1.2228 5.7629 4.0040 O 0 0 0 0 0 0 1.4216 7.7322 2.7251 C 0 0 0 0 0 0 1.3472 8.7353 3.6575 C 0 0 0 0 0 0 1.4522 9.9666 2.9500 C 0 0 0 0 0 0 1.5816 9.6035 1.6432 C 0 0 0 0 0 0 1.5671 8.2583 1.4704 O 0 0 0 0 0 0 1.7627 10.8174 0.1910 Br 0 0 0 0 0 0 2.5072 -2.6743 -0.2121 O 0 0 0 0 0 0 2.6070 -4.0873 -0.3129 C 0 0 0 0 0 0 -3.8058 -1.3653 -0.8392 H 0 0 0 0 0 0 -3.7455 -1.4894 0.9364 H 0 0 0 0 0 0 -4.5144 -0.1074 0.1659 H 0 0 0 0 0 0 -2.0953 -2.8062 -0.1145 H 0 0 0 0 0 0 0.0408 -3.9298 -0.2483 H 0 0 0 0 0 0 -0.9710 1.9298 0.2124 H 0 0 0 0 0 0 1.8805 4.0097 -0.4261 H 0 0 0 0 0 0 0.1831 4.0073 -0.0174 H 0 0 0 0 0 0 0.7554 3.6973 2.4157 H 0 0 0 0 0 0 2.4642 3.7376 2.0242 H 0 0 0 0 0 0 1.6183 6.0746 0.9149 H 0 0 0 0 0 0 1.2310 8.5839 4.7212 H 0 0 0 0 0 0 1.4357 10.9742 3.3384 H 0 0 0 0 0 0 2.1281 -4.4573 -1.2205 H 0 0 0 0 0 0 3.6583 -4.3717 -0.3565 H 0 0 0 0 0 0 2.1682 -4.5811 0.5552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04003604 > -10.748 > 8.22926e-05 > 1 > ZINC04003604-5106 $$$$ ZINC04003614 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.9737 -10.3947 0.0551 C 0 0 0 0 0 0 -4.0769 -9.4810 0.5119 C 0 0 0 0 0 0 -3.8986 -8.1270 0.6881 C 0 0 0 0 0 0 -5.4177 -7.4335 1.2429 S 0 0 0 0 0 0 -6.2760 -8.9597 1.2170 C 0 0 0 0 0 0 -5.3486 -9.8898 0.7989 N 0 0 0 0 0 0 -6.0325 -11.0937 0.7868 C 0 0 0 0 0 0 -7.3159 -10.8121 1.1914 C 0 0 0 0 0 0 -7.4577 -9.4480 1.4610 N 0 0 0 0 0 0 -8.4512 -11.7326 1.3519 C 0 0 0 0 0 0 -8.2973 -13.1096 1.0817 C 0 0 0 0 0 0 -9.3787 -14.0007 1.2320 C 0 0 0 0 0 0 -10.6437 -13.5276 1.6585 C 0 0 0 0 0 0 -10.7955 -12.1540 1.9277 C 0 0 0 0 0 0 -9.7138 -11.2648 1.7771 C 0 0 0 0 0 0 -11.7538 -14.3247 1.8322 O 0 0 0 0 0 0 -11.6281 -15.7144 1.5701 C 0 0 0 0 0 0 -2.7289 -7.2331 0.5483 C 0 0 0 0 0 0 -1.5951 -7.7010 0.6223 O 0 0 0 0 0 0 -3.0057 -5.9424 0.2942 N 0 0 0 0 0 0 -2.1251 -4.8382 0.1220 C 0 0 0 0 0 0 -2.6861 -3.5483 0.2248 C 0 0 0 0 0 0 -1.8811 -2.4065 0.0593 C 0 0 0 0 0 0 -0.5090 -2.5402 -0.2210 C 0 0 0 0 0 0 0.0687 -3.8253 -0.3507 C 0 0 0 0 0 0 -0.7450 -4.9652 -0.1732 C 0 0 0 0 0 0 1.4480 -4.0487 -0.6194 N 0 0 0 0 0 0 2.3654 -3.2076 -1.1268 C 0 0 0 0 0 0 2.1438 -2.0520 -1.4775 O 0 0 0 0 0 0 3.7699 -3.7746 -1.2809 C 0 0 0 0 0 0 -2.2118 -10.5053 0.8274 H 0 0 0 0 0 0 -3.3405 -11.3916 -0.1877 H 0 0 0 0 0 0 -2.4804 -10.0069 -0.8368 H 0 0 0 0 0 0 -5.5468 -12.0104 0.4984 H 0 0 0 0 0 0 -7.3440 -13.4950 0.7558 H 0 0 0 0 0 0 -9.2106 -15.0436 1.0132 H 0 0 0 0 0 0 -11.7540 -11.7782 2.2539 H 0 0 0 0 0 0 -9.8602 -10.2162 1.9912 H 0 0 0 0 0 0 -12.5851 -16.2028 1.7535 H 0 0 0 0 0 0 -11.3570 -15.9009 0.5301 H 0 0 0 0 0 0 -10.8903 -16.1785 2.2259 H 0 0 0 0 0 0 -3.9885 -5.7234 0.2872 H 0 0 0 0 0 0 -3.7368 -3.4188 0.4407 H 0 0 0 0 0 0 -2.3143 -1.4211 0.1499 H 0 0 0 0 0 0 0.0806 -1.6418 -0.3283 H 0 0 0 0 0 0 -0.2926 -5.9385 -0.2818 H 0 0 0 0 0 0 1.7747 -4.9852 -0.4426 H 0 0 0 0 0 0 4.4452 -3.0127 -1.6718 H 0 0 0 0 0 0 4.1571 -4.1086 -0.3184 H 0 0 0 0 0 0 3.7697 -4.6153 -1.9744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04003614 > -3.72145 > 0.000114997 > 1 > ZINC04003614-5107 $$$$ ZINC04003614 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.6487 -10.0336 -1.6391 C 0 0 0 0 0 0 -4.3714 -9.3823 -0.4922 C 0 0 0 0 0 0 -3.9678 -8.1786 0.0578 C 0 0 0 0 0 0 -5.0330 -7.7641 1.4020 S 0 0 0 0 0 0 -5.9976 -9.2015 1.1638 C 0 0 0 0 0 0 -5.4731 -9.9052 0.1250 N 0 0 0 0 0 0 -6.3162 -11.0248 0.0494 C 0 0 0 0 0 0 -7.2814 -10.8976 1.0433 C 0 0 0 0 0 0 -8.3873 -11.7778 1.4205 C 0 0 0 0 0 0 -8.2390 -13.1770 1.3188 C 0 0 0 0 0 0 -9.2927 -14.0379 1.6845 C 0 0 0 0 0 0 -10.5187 -13.5090 2.1562 C 0 0 0 0 0 0 -10.6629 -12.1118 2.2504 C 0 0 0 0 0 0 -9.6108 -11.2497 1.8874 C 0 0 0 0 0 0 -11.6003 -14.2709 2.5354 O 0 0 0 0 0 0 -11.4944 -15.6848 2.4460 C 0 0 0 0 0 0 -2.8151 -7.2917 -0.2065 C 0 0 0 0 0 0 -1.7281 -7.7955 -0.4732 O 0 0 0 0 0 0 -3.0609 -5.9681 -0.2143 N 0 0 0 0 0 0 -2.1443 -4.8928 -0.3839 C 0 0 0 0 0 0 -2.6842 -3.6385 -0.7387 C 0 0 0 0 0 0 -1.8437 -2.5223 -0.9007 C 0 0 0 0 0 0 -0.4575 -2.6441 -0.6973 C 0 0 0 0 0 0 0.1003 -3.8872 -0.3186 C 0 0 0 0 0 0 -0.7469 -5.0071 -0.1732 C 0 0 0 0 0 0 1.4945 -4.0782 -0.1149 N 0 0 0 0 0 0 2.4075 -3.1757 0.2829 C 0 0 0 0 0 0 2.1508 -2.0117 0.5767 O 0 0 0 0 0 0 3.8406 -3.6772 0.3932 C 0 0 0 0 0 0 -2.6725 -10.4091 -1.3280 H 0 0 0 0 0 0 -4.2048 -10.8754 -2.0516 H 0 0 0 0 0 0 -3.4775 -9.3307 -2.4559 H 0 0 0 0 0 0 -6.1595 -11.7976 -0.6935 H 0 0 0 0 0 0 -7.3122 -13.6085 0.9699 H 0 0 0 0 0 0 -9.1376 -15.1029 1.5964 H 0 0 0 0 0 0 -11.5997 -11.7028 2.6024 H 0 0 0 0 0 0 -9.7716 -10.1845 1.9572 H 0 0 0 0 0 0 -12.4293 -16.1371 2.7773 H 0 0 0 0 0 0 -11.3187 -16.0081 1.4191 H 0 0 0 0 0 0 -10.6991 -16.0670 3.0873 H 0 0 0 0 0 0 -4.0241 -5.6870 -0.1416 H 0 0 0 0 0 0 -3.7448 -3.5129 -0.9008 H 0 0 0 0 0 0 -2.2582 -1.5651 -1.1830 H 0 0 0 0 0 0 0.1651 -1.7717 -0.8389 H 0 0 0 0 0 0 -0.3049 -5.9467 0.1216 H 0 0 0 0 0 0 1.8361 -5.0186 -0.2327 H 0 0 0 0 0 0 4.5053 -2.8618 0.6813 H 0 0 0 0 0 0 3.9174 -4.4590 1.1485 H 0 0 0 0 0 0 4.1853 -4.0717 -0.5626 H 0 0 0 0 0 0 -7.0624 -9.7281 1.7541 N 0 3 0 0 0 0 -7.5843 -9.3888 2.5542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 50 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04003614 > 48.8478 > 6.38496e-05 > 1 > ZINC04003614-5108 $$$$ ZINC04003645 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4804 -1.3438 1.7780 C 0 0 0 0 0 0 1.3882 -2.3618 2.1211 C 0 0 0 0 0 0 2.6957 -2.3424 1.6008 C 0 0 0 0 0 0 3.1004 -1.3112 0.7279 C 0 0 0 0 0 0 2.1846 -0.2924 0.3588 C 0 0 0 0 0 0 0.8796 -0.3129 0.9064 C 0 0 0 0 0 0 2.5999 0.8028 -0.5471 C 0 0 0 0 0 0 1.9274 1.2683 -1.5459 N 0 0 0 0 0 0 0.7940 0.6420 -1.9515 N 0 0 0 0 0 0 -0.0104 1.0934 -2.9245 C 0 0 0 0 0 0 0.1734 2.1504 -3.5260 O 0 0 0 0 0 0 -1.2220 0.2232 -3.2736 C 0 0 0 0 0 0 -1.1589 -0.2234 -4.7452 C 0 0 0 0 0 0 -2.3973 -1.0451 -5.1419 C 0 0 0 0 0 0 -3.6454 -0.3228 -4.8310 N 0 0 0 0 0 0 -3.7611 0.1714 -3.4460 C 0 0 0 0 0 0 -2.5302 1.0001 -3.0408 C 0 0 0 0 0 0 -4.5172 0.4743 -6.1039 S 0 0 0 0 0 0 -4.4297 -0.3830 -7.2951 O 0 0 0 0 0 0 -5.8245 0.8665 -5.5571 O 0 0 0 0 0 0 -3.5597 1.9609 -6.4041 C 0 0 0 0 0 0 -3.8603 3.1408 -5.6949 C 0 0 0 0 0 0 -3.1003 4.3058 -5.9252 C 0 0 0 0 0 0 -2.0520 4.2888 -6.8674 C 0 0 0 0 0 0 -1.7634 3.1098 -7.5841 C 0 0 0 0 0 0 -2.5214 1.9430 -7.3565 C 0 0 0 0 0 0 -1.1283 5.7162 -7.1519 Cl 0 0 0 0 0 0 4.3796 -1.3221 0.2449 O 0 0 0 0 0 0 -0.5182 -1.3475 2.1920 H 0 0 0 0 0 0 1.0856 -3.1525 2.7931 H 0 0 0 0 0 0 3.3832 -3.1265 1.8827 H 0 0 0 0 0 0 0.1821 0.4794 0.6734 H 0 0 0 0 0 0 3.5746 1.2499 -0.3480 H 0 0 0 0 0 0 0.5937 -0.2314 -1.4890 H 0 0 0 0 0 0 -1.2234 -0.6637 -2.6388 H 0 0 0 0 0 0 -1.0683 0.6474 -5.3949 H 0 0 0 0 0 0 -0.2591 -0.8160 -4.9169 H 0 0 0 0 0 0 -2.4037 -1.9933 -4.6034 H 0 0 0 0 0 0 -2.3627 -1.3005 -6.2019 H 0 0 0 0 0 0 -3.8683 -0.6865 -2.7814 H 0 0 0 0 0 0 -4.6726 0.7592 -3.3297 H 0 0 0 0 0 0 -2.6133 1.2854 -1.9912 H 0 0 0 0 0 0 -2.5127 1.9350 -3.6015 H 0 0 0 0 0 0 -4.6669 3.1414 -4.9764 H 0 0 0 0 0 0 -3.3189 5.2131 -5.3812 H 0 0 0 0 0 0 -0.9608 3.1035 -8.3071 H 0 0 0 0 0 0 -2.3107 1.0335 -7.9000 H 0 0 0 0 0 0 4.9089 -2.0388 0.5595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04003645 > 10.9042 > 7.50607e-05 > 1 > ZINC04003645-5109 $$$$ ZINC04003693 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.6561 -0.9204 -0.8442 C 0 0 0 0 0 0 -2.4844 -0.1680 -0.5657 O 0 0 0 0 0 0 -1.3055 -0.8482 -0.3415 C 0 0 0 0 0 0 -1.1859 -2.2599 -0.3884 C 0 0 0 0 0 0 0.0528 -2.8894 -0.1488 C 0 0 0 0 0 0 1.2065 -2.1228 0.1446 C 0 0 0 0 0 0 1.0818 -0.7213 0.1897 C 0 0 0 0 0 0 -0.1523 -0.0873 -0.0490 C 0 0 0 0 0 0 -0.1599 1.3777 0.0261 C 0 0 0 0 0 0 0.9497 2.0942 0.3167 C 0 0 0 0 0 0 2.2327 1.4149 0.5636 C 0 0 0 0 0 0 3.2779 1.9977 0.8404 O 0 0 0 0 0 0 2.2156 0.0726 0.4809 N 0 0 0 0 0 0 3.0808 -0.4182 0.6453 H 0 0 0 0 0 0 0.9222 3.6143 0.3712 C 0 0 0 0 0 0 0.9827 4.1469 1.8105 C 0 0 0 0 0 0 0.9745 5.6086 1.8131 N 0 0 1 0 0 0 0.9612 6.4384 3.3129 S 0 0 0 0 0 0 0.8881 7.8712 2.9975 O 0 0 0 0 0 0 -0.0463 5.7897 4.1641 O 0 0 0 0 0 0 2.5930 6.0882 3.9667 C 0 0 0 0 0 0 2.7720 5.0194 4.8672 C 0 0 0 0 0 0 4.0594 4.7393 5.3694 C 0 0 0 0 0 0 5.1580 5.5286 4.9724 C 0 0 0 0 0 0 4.9728 6.5994 4.0742 C 0 0 0 0 0 0 3.6869 6.8819 3.5689 C 0 0 0 0 0 0 6.7309 5.1851 5.5883 Cl 0 0 0 0 0 0 2.4551 -2.6545 0.3920 O 0 0 0 0 0 0 2.6007 -4.0666 0.3515 C 0 0 0 0 0 0 -3.5470 -1.5045 -1.7590 H 0 0 0 0 0 0 -3.9097 -1.5849 -0.0172 H 0 0 0 0 0 0 -4.4947 -0.2390 -0.9874 H 0 0 0 0 0 0 -2.0347 -2.8889 -0.6078 H 0 0 0 0 0 0 0.0897 -3.9667 -0.1965 H 0 0 0 0 0 0 -1.0982 1.8784 -0.1620 H 0 0 0 0 0 0 1.7591 3.9984 -0.2143 H 0 0 0 0 0 0 0.0161 3.9774 -0.1161 H 0 0 0 0 0 0 0.1288 3.7846 2.3861 H 0 0 0 0 0 0 1.8827 3.7936 2.3153 H 0 0 0 0 0 0 1.6353 6.0372 1.1684 H 0 0 0 0 0 0 1.9220 4.4220 5.1645 H 0 0 0 0 0 0 4.2061 3.9206 6.0588 H 0 0 0 0 0 0 5.8176 7.2031 3.7759 H 0 0 0 0 0 0 3.5315 7.7030 2.8840 H 0 0 0 0 0 0 2.3586 -4.4645 -0.6349 H 0 0 0 0 0 0 3.6369 -4.3280 0.5663 H 0 0 0 0 0 0 1.9762 -4.5537 1.1018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04003693 > -13.6006 > 7.47306e-05 > 1 > 17_S_18_16_40 > 17_S_18_16_40 > ZINC04003693-5110 $$$$ ZINC04003844 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5342 0.5588 1.2715 C 0 0 0 0 0 0 0.4191 1.6017 0.1685 C 0 0 0 0 0 0 1.3742 1.9167 -0.6474 N 0 0 0 0 0 0 2.5865 1.2508 -0.4521 N 0 0 2 0 0 0 3.9438 2.1500 0.1038 S 0 0 0 0 0 0 5.0004 1.1739 0.4053 O 0 0 0 0 0 0 4.1725 3.2330 -0.8633 O 0 0 0 0 0 0 3.3525 2.8617 1.6399 C 0 0 0 0 0 0 2.6778 4.0988 1.6216 C 0 0 0 0 0 0 2.1859 4.6434 2.8253 C 0 0 0 0 0 0 2.3757 3.9531 4.0397 C 0 0 0 0 0 0 3.0586 2.7197 4.0544 C 0 0 0 0 0 0 3.5494 2.1707 2.8520 C 0 0 0 0 0 0 1.7683 4.6158 5.5103 Cl 0 0 0 0 0 0 -0.8665 2.3315 0.0297 C 0 0 0 0 0 0 -2.0740 1.7909 0.5317 C 0 0 0 0 0 0 -3.2889 2.4927 0.4059 C 0 0 0 0 0 0 -3.3272 3.7573 -0.2154 C 0 0 0 0 0 0 -2.1290 4.2983 -0.7351 C 0 0 0 0 0 0 -0.9166 3.5935 -0.6104 C 0 0 0 0 0 0 -4.5903 4.4007 -0.3206 N 0 0 0 0 0 0 -4.8630 5.7058 -0.4899 C 0 0 0 0 0 0 -4.0094 6.5883 -0.5578 O 0 0 0 0 0 0 -6.3249 6.0060 -0.5669 C 0 0 0 0 0 0 -6.7563 7.1551 -1.4561 C 0 0 0 0 0 0 -6.8041 7.3079 0.0436 C 0 0 0 0 0 0 0.2816 1.0036 2.2341 H 0 0 0 0 0 0 -0.1515 -0.2683 1.0924 H 0 0 0 0 0 0 1.5209 0.1141 1.3872 H 0 0 0 0 0 0 2.8580 0.7564 -1.3007 H 0 0 0 0 0 0 2.5322 4.6121 0.6817 H 0 0 0 0 0 0 1.6612 5.5879 2.8176 H 0 0 0 0 0 0 3.2037 2.1964 4.9883 H 0 0 0 0 0 0 4.0710 1.2245 2.8494 H 0 0 0 0 0 0 -2.0921 0.8284 1.0187 H 0 0 0 0 0 0 -4.1911 2.0499 0.8018 H 0 0 0 0 0 0 -2.1153 5.2526 -1.2409 H 0 0 0 0 0 0 -0.0194 4.0415 -1.0135 H 0 0 0 0 0 0 -5.3953 3.8084 -0.2016 H 0 0 0 0 0 0 -7.0046 5.1581 -0.5041 H 0 0 0 0 0 0 -5.9866 7.7112 -1.9900 H 0 0 0 0 0 0 -7.6965 7.0420 -1.9914 H 0 0 0 0 0 0 -7.7770 7.2993 0.5301 H 0 0 0 0 0 0 -6.0659 7.9651 0.5016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04003844 > 13.1887 > 8.46137e-05 > 1 > 4_R_5_3_30 > 4_R_5_3_30 > ZINC04003844-5111 $$$$ ZINC04003921 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4230 8.9673 -1.0111 C 0 0 0 0 0 0 1.4032 8.2453 -0.0968 C 0 0 0 0 0 0 2.3644 8.8273 0.5477 N 0 0 0 0 0 0 2.4990 10.2016 0.3341 N 0 0 2 0 0 0 3.8776 10.7782 -0.5177 S 0 0 0 0 0 0 3.6733 12.2189 -0.7236 O 0 0 0 0 0 0 5.0655 10.2798 0.1906 O 0 0 0 0 0 0 3.7529 9.9401 -2.0980 C 0 0 0 0 0 0 4.3375 8.6684 -2.2619 C 0 0 0 0 0 0 4.2175 7.9996 -3.4973 C 0 0 0 0 0 0 3.5198 8.6057 -4.5611 C 0 0 0 0 0 0 2.9417 9.8803 -4.3947 C 0 0 0 0 0 0 3.0577 10.5518 -3.1602 C 0 0 0 0 0 0 3.4024 7.9617 -5.7446 F 0 0 0 0 0 0 1.2651 6.7723 0.0581 C 0 0 0 0 0 0 1.9758 6.0742 1.0654 C 0 0 0 0 0 0 1.8514 4.6791 1.2099 C 0 0 0 0 0 0 1.0082 3.9414 0.3553 C 0 0 0 0 0 0 0.3057 4.6258 -0.6633 C 0 0 0 0 0 0 0.4317 6.0212 -0.8051 C 0 0 0 0 0 0 0.9468 2.5347 0.5523 N 0 0 0 0 0 0 0.0277 1.6527 0.1225 C 0 0 0 0 0 0 -0.9716 1.9501 -0.5289 O 0 0 0 0 0 0 0.2706 0.1846 0.5143 C 0 0 0 0 0 0 0.4665 -0.7221 -0.7235 C 0 0 0 0 0 0 -0.4710 -1.9194 -0.5401 C 0 0 0 0 0 0 -1.6166 -1.3743 0.3058 C 0 0 0 0 0 0 -0.9299 -0.4150 1.2790 C 0 0 0 0 0 0 -0.6016 8.7487 -0.7100 H 0 0 0 0 0 0 0.5106 10.0522 -1.0205 H 0 0 0 0 0 0 0.5485 8.6367 -2.0420 H 0 0 0 0 0 0 2.4337 10.7058 1.2170 H 0 0 0 0 0 0 4.8627 8.2132 -1.4344 H 0 0 0 0 0 0 4.6571 7.0223 -3.6320 H 0 0 0 0 0 0 2.4106 10.3384 -5.2162 H 0 0 0 0 0 0 2.6169 11.5281 -3.0193 H 0 0 0 0 0 0 2.6273 6.6040 1.7457 H 0 0 0 0 0 0 2.4087 4.1855 1.9925 H 0 0 0 0 0 0 -0.3337 4.1007 -1.3572 H 0 0 0 0 0 0 -0.1256 6.4949 -1.5984 H 0 0 0 0 0 0 1.6701 2.1443 1.1333 H 0 0 0 0 0 0 1.1534 0.1214 1.1520 H 0 0 0 0 0 0 0.2001 -0.1985 -1.6442 H 0 0 0 0 0 0 1.5030 -1.0423 -0.8331 H 0 0 0 0 0 0 0.0425 -2.7134 0.0041 H 0 0 0 0 0 0 -0.8117 -2.3345 -1.4896 H 0 0 0 0 0 0 -2.1807 -2.1586 0.8118 H 0 0 0 0 0 0 -2.3110 -0.8194 -0.3280 H 0 0 0 0 0 0 -0.5690 -0.9688 2.1464 H 0 0 0 0 0 0 -1.6271 0.3382 1.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04003921 > 31.9812 > 0.000164747 > 1 > 4_R_5_3_32 > 4_R_5_3_32 > ZINC04003921-5112 $$$$ ZINC04004717 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.5439 3.8793 -3.4952 C 0 0 0 0 0 0 -5.3228 3.6783 -1.9916 C 0 0 0 0 0 0 -3.9059 4.0652 -1.5486 C 0 0 0 0 0 0 -3.6922 3.8627 -0.0421 C 0 0 0 0 0 0 -2.3281 4.2456 0.3701 N 0 0 0 0 0 0 -1.3398 3.2548 0.3890 C 0 0 0 0 0 0 -1.3609 1.8940 0.0865 C 0 0 0 0 0 0 -0.1488 1.1844 0.2324 C 0 0 0 0 0 0 1.0313 1.8292 0.6619 C 0 0 0 0 0 0 1.0469 3.2115 0.9564 C 0 0 0 0 0 0 -0.1572 3.8972 0.8064 C 0 0 0 0 0 0 -1.8000 5.4631 0.7333 C 0 0 0 0 0 0 -2.4988 6.7646 0.8511 C 0 0 0 0 0 0 -2.1043 8.1131 0.5421 C 0 0 0 0 0 0 -3.1078 8.9317 0.7179 N 0 0 0 0 0 0 -4.1540 8.1236 1.1797 O 0 0 0 0 0 0 -3.7500 6.7821 1.2416 N 0 0 0 0 0 0 -0.8900 8.5997 0.0038 N 0 0 0 0 0 0 0.3283 8.4750 0.5413 C 0 0 0 0 0 0 0.6086 7.5904 1.3544 O 0 0 0 0 0 0 1.4136 9.3373 -0.0469 C 0 0 0 0 0 0 2.6881 8.7589 -0.2561 C 0 0 0 0 0 0 3.7490 9.5141 -0.7911 C 0 0 0 0 0 0 3.5520 10.8675 -1.1148 C 0 0 0 0 0 0 2.2975 11.4635 -0.8939 C 0 0 0 0 0 0 1.2303 10.7155 -0.3576 C 0 0 0 0 0 0 -0.2656 11.5448 -0.0921 Cl 0 0 0 0 0 0 -5.4009 4.9217 -3.7821 H 0 0 0 0 0 0 -4.8568 3.2711 -4.0843 H 0 0 0 0 0 0 -6.5587 3.5975 -3.7792 H 0 0 0 0 0 0 -5.5191 2.6358 -1.7371 H 0 0 0 0 0 0 -6.0551 4.2709 -1.4408 H 0 0 0 0 0 0 -3.7243 5.1093 -1.8079 H 0 0 0 0 0 0 -3.1794 3.4751 -2.1090 H 0 0 0 0 0 0 -3.8854 2.8291 0.2455 H 0 0 0 0 0 0 -4.4136 4.4474 0.5268 H 0 0 0 0 0 0 -2.2589 1.3913 -0.2460 H 0 0 0 0 0 0 -0.1269 0.1227 0.0112 H 0 0 0 0 0 0 1.9415 1.2483 0.7650 H 0 0 0 0 0 0 1.9558 3.6983 1.2843 H 0 0 0 0 0 0 -0.9914 9.4047 -0.6003 H 0 0 0 0 0 0 2.8630 7.7228 -0.0050 H 0 0 0 0 0 0 4.7174 9.0593 -0.9489 H 0 0 0 0 0 0 4.3647 11.4528 -1.5222 H 0 0 0 0 0 0 2.1546 12.5088 -1.1302 H 0 0 0 0 0 0 -0.4844 5.2359 0.9966 N 0 3 0 0 0 0 0.1274 6.0030 1.2977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04004717 > 44.0641 > 6.20735e-05 > 1 > ZINC04004717-5113 $$$$ ZINC04004923 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1260 7.7355 7.2940 C 0 0 0 0 0 0 -0.6393 9.0300 6.6667 C 0 0 0 0 0 0 -0.0810 9.0797 5.5026 N 0 0 0 0 0 0 0.1056 7.9601 4.7618 N 0 0 0 0 0 0 0.6787 7.9537 3.5490 C 0 0 0 0 0 0 1.0920 8.9679 2.9899 O 0 0 0 0 0 0 0.8072 6.5925 2.8561 C 0 0 0 0 0 0 2.2781 6.2552 2.5697 C 0 0 0 0 0 0 2.4169 4.8846 1.8878 C 0 0 0 0 0 0 1.5715 4.7832 0.6810 N 0 0 0 0 0 0 0.1661 5.2145 0.8224 C 0 0 0 0 0 0 0.0545 6.5811 1.5172 C 0 0 0 0 0 0 1.9302 3.5331 -0.4638 S 0 0 0 0 0 0 3.3931 3.4347 -0.5677 O 0 0 0 0 0 0 1.0999 3.7708 -1.6532 O 0 0 0 0 0 0 1.3230 2.0636 0.3639 C 0 0 0 0 0 0 -0.0105 1.6526 0.1684 C 0 0 0 0 0 0 -0.4897 0.5028 0.8291 C 0 0 0 0 0 0 0.3649 -0.2299 1.6779 C 0 0 0 0 0 0 1.7001 0.1819 1.8657 C 0 0 0 0 0 0 2.1826 1.3311 1.2065 C 0 0 0 0 0 0 -0.2247 -1.6315 2.4895 Cl 0 0 0 0 0 0 -0.8088 10.3029 7.4189 C 0 0 0 0 0 0 -1.4131 10.3204 8.7011 C 0 0 0 0 0 0 -1.5725 11.5268 9.4115 C 0 0 0 0 0 0 -1.1304 12.7394 8.8529 C 0 0 0 0 0 0 -0.5285 12.7426 7.5822 C 0 0 0 0 0 0 -0.3696 11.5361 6.8729 C 0 0 0 0 0 0 -0.6163 7.5598 8.2417 H 0 0 0 0 0 0 -2.1963 7.7914 7.4938 H 0 0 0 0 0 0 -0.9685 6.8473 6.6863 H 0 0 0 0 0 0 -0.2169 7.1022 5.1773 H 0 0 0 0 0 0 0.3874 5.8229 3.5047 H 0 0 0 0 0 0 2.8574 6.2673 3.4939 H 0 0 0 0 0 0 2.7179 7.0220 1.9283 H 0 0 0 0 0 0 2.1481 4.0854 2.5791 H 0 0 0 0 0 0 3.4612 4.7252 1.6144 H 0 0 0 0 0 0 -0.2962 5.2760 -0.1641 H 0 0 0 0 0 0 -0.3846 4.4567 1.3802 H 0 0 0 0 0 0 -0.9961 6.8321 1.6699 H 0 0 0 0 0 0 0.4560 7.3535 0.8577 H 0 0 0 0 0 0 -0.6532 2.2205 -0.4889 H 0 0 0 0 0 0 -1.5104 0.1797 0.6838 H 0 0 0 0 0 0 2.3528 -0.3865 2.5124 H 0 0 0 0 0 0 3.2052 1.6549 1.3375 H 0 0 0 0 0 0 -1.7661 9.4128 9.1658 H 0 0 0 0 0 0 -2.0354 11.5217 10.3878 H 0 0 0 0 0 0 -1.2523 13.6652 9.3971 H 0 0 0 0 0 0 -0.1865 13.6707 7.1471 H 0 0 0 0 0 0 0.0971 11.5721 5.8980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04004923 > 4.26284 > 0.000105103 > 1 > ZINC04004923-5114 $$$$ ZINC04004924 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4365 5.3233 0.2790 C 0 0 0 0 0 0 2.4588 3.8320 0.1187 C 0 0 0 0 0 0 3.2358 3.1401 0.8807 N 0 0 0 0 0 0 3.2978 1.7928 0.7269 N 0 0 0 0 0 0 4.0536 0.9818 1.4803 C 0 0 0 0 0 0 4.7667 1.3763 2.4018 O 0 0 0 0 0 0 3.9993 -0.5131 1.1492 C 0 0 0 0 0 0 3.4878 -1.3153 2.3592 C 0 0 0 0 0 0 3.4870 -2.8276 2.0775 C 0 0 0 0 0 0 4.8108 -3.2908 1.6208 N 0 0 0 0 0 0 5.3837 -2.5438 0.4852 C 0 0 0 0 0 0 5.3952 -1.0298 0.7575 C 0 0 0 0 0 0 5.8655 -4.1098 2.7311 S 0 0 0 0 0 0 5.0248 -4.9698 3.5768 O 0 0 0 0 0 0 6.9684 -4.6806 1.9440 O 0 0 0 0 0 0 6.5209 -2.7843 3.7461 C 0 0 0 0 0 0 7.7103 -2.1333 3.3627 C 0 0 0 0 0 0 8.2185 -1.0846 4.1563 C 0 0 0 0 0 0 7.5425 -0.6986 5.3316 C 0 0 0 0 0 0 6.3604 -1.3620 5.7185 C 0 0 0 0 0 0 5.8493 -2.4111 4.9272 C 0 0 0 0 0 0 8.1687 0.5800 6.3035 Cl 0 0 0 0 0 0 1.5746 3.2260 -0.8932 C 0 0 0 0 0 0 1.8375 3.4137 -2.2666 C 0 0 0 0 0 0 0.9979 2.8290 -3.2353 C 0 0 0 0 0 0 -0.1106 2.0580 -2.8345 C 0 0 0 0 0 0 -0.3818 1.8737 -1.4649 C 0 0 0 0 0 0 0.4578 2.4580 -0.4963 C 0 0 0 0 0 0 1.4375 5.6653 0.5489 H 0 0 0 0 0 0 3.1240 5.6528 1.0594 H 0 0 0 0 0 0 2.7247 5.8179 -0.6483 H 0 0 0 0 0 0 2.7294 1.4163 -0.0171 H 0 0 0 0 0 0 3.3195 -0.6718 0.3111 H 0 0 0 0 0 0 4.1024 -1.1020 3.2340 H 0 0 0 0 0 0 2.4786 -0.9937 2.6202 H 0 0 0 0 0 0 2.7538 -3.0625 1.3052 H 0 0 0 0 0 0 3.1785 -3.3815 2.9651 H 0 0 0 0 0 0 4.7897 -2.7580 -0.4039 H 0 0 0 0 0 0 6.3913 -2.9007 0.2681 H 0 0 0 0 0 0 5.7523 -0.5039 -0.1290 H 0 0 0 0 0 0 6.1119 -0.8009 1.5465 H 0 0 0 0 0 0 8.2195 -2.4389 2.4604 H 0 0 0 0 0 0 9.1257 -0.5748 3.8664 H 0 0 0 0 0 0 5.8484 -1.0642 6.6218 H 0 0 0 0 0 0 4.9449 -2.9278 5.2135 H 0 0 0 0 0 0 2.6880 4.0024 -2.5809 H 0 0 0 0 0 0 1.2034 2.9736 -4.2865 H 0 0 0 0 0 0 -0.7562 1.6124 -3.5784 H 0 0 0 0 0 0 -1.2370 1.2885 -1.1576 H 0 0 0 0 0 0 0.2430 2.3199 0.5546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04004924 > 1.18805 > 7.55006e-05 > 1 > ZINC04004924-5115 $$$$ ZINC04005063 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.5404 -1.5848 2.5097 C 0 0 0 0 0 0 1.1826 -1.9436 2.5823 C 0 0 0 0 0 0 0.2470 -1.3503 1.7129 C 0 0 0 0 0 0 0.6574 -0.3893 0.7552 C 0 0 0 0 0 0 2.0311 -0.0299 0.6956 C 0 0 0 0 0 0 2.9632 -0.6284 1.5688 C 0 0 0 0 0 0 2.4745 0.9288 -0.2364 C 0 0 0 0 0 0 1.5593 1.5316 -1.1162 C 0 0 0 0 0 0 0.1990 1.1786 -1.0687 C 0 0 0 0 0 0 -0.2679 0.2252 -0.1319 C 0 0 0 0 0 0 -1.6331 -0.1766 -0.0999 N 0 0 0 0 0 0 -2.7267 0.5539 -0.3753 C 0 0 0 0 0 0 -2.7073 1.7293 -0.7318 O 0 0 0 0 0 0 -4.0705 -0.1498 -0.2122 C 0 0 0 0 0 0 -5.0115 0.6096 0.7464 C 0 0 1 0 0 0 -5.1022 1.6589 0.4614 H 0 0 0 0 0 0 -6.3925 -0.0035 0.7866 C 0 0 0 0 0 0 -6.8903 -0.4525 1.8501 N 0 0 0 0 0 0 -5.9841 -0.2809 2.9563 C 0 0 0 0 0 0 -6.1418 -0.6084 4.1751 N 0 0 0 0 0 0 -7.3804 -1.2660 4.4725 N 0 0 0 0 0 0 -8.1866 -0.6555 5.2487 C 0 0 0 0 0 0 -7.9839 0.7127 5.9128 C 0 0 0 0 0 0 -9.1669 1.6600 5.6340 C 0 0 0 0 0 0 -10.5141 1.0299 6.0246 C 0 0 0 0 0 0 -10.7000 -0.3245 5.3210 C 0 0 0 0 0 0 -9.5261 -1.2826 5.6002 C 0 0 0 0 0 0 -4.4618 0.5098 2.4598 S 0 0 0 0 0 0 -7.0829 -0.0554 -0.3919 O 0 0 0 0 0 0 3.2575 -2.0392 3.1783 H 0 0 0 0 0 0 0.8570 -2.6727 3.3104 H 0 0 0 0 0 0 -0.7866 -1.6424 1.8099 H 0 0 0 0 0 0 4.0073 -0.3549 1.5223 H 0 0 0 0 0 0 3.5178 1.2057 -0.2823 H 0 0 0 0 0 0 1.8999 2.2639 -1.8335 H 0 0 0 0 0 0 -0.4766 1.6471 -1.7695 H 0 0 0 0 0 0 -1.7961 -1.1015 0.2617 H 0 0 0 0 0 0 -4.5182 -0.2049 -1.2053 H 0 0 0 0 0 0 -3.9357 -1.1789 0.1226 H 0 0 0 0 0 0 -7.8810 0.5548 6.9863 H 0 0 0 0 0 0 -7.0612 1.1935 5.5925 H 0 0 0 0 0 0 -9.1791 1.9160 4.5731 H 0 0 0 0 0 0 -9.0246 2.5972 6.1729 H 0 0 0 0 0 0 -11.3321 1.7029 5.7640 H 0 0 0 0 0 0 -10.5583 0.8935 7.1062 H 0 0 0 0 0 0 -10.7867 -0.1662 4.2446 H 0 0 0 0 0 0 -11.6362 -0.7844 5.6387 H 0 0 0 0 0 0 -9.6579 -2.2058 5.0340 H 0 0 0 0 0 0 -9.5105 -1.5635 6.6533 H 0 0 0 0 0 0 -7.9023 -0.4576 -0.1442 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04005063 > 15_S_28_17_14_16 > -6.18628 > 6.81265e-05 > 1 > 15_S_28_17_14_16 > 15_S_28_17_14_16 > ZINC04005063-5116 $$$$ ZINC04005066 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8322 0.9077 2.8080 C 0 0 0 0 0 0 -0.5298 1.2087 2.6297 C 0 0 0 0 0 0 -1.2632 0.5844 1.6023 C 0 0 0 0 0 0 -0.6429 -0.3501 0.7356 C 0 0 0 0 0 0 0.7324 -0.6511 0.9297 C 0 0 0 0 0 0 1.4614 -0.0219 1.9602 C 0 0 0 0 0 0 1.3802 -1.5822 0.0944 C 0 0 0 0 0 0 0.6692 -2.2149 -0.9395 C 0 0 0 0 0 0 -0.6905 -1.9197 -1.1431 C 0 0 0 0 0 0 -1.3621 -0.9950 -0.3073 C 0 0 0 0 0 0 -2.7258 -0.6510 -0.5269 N 0 0 0 0 0 0 -3.7178 -1.4242 -0.9997 C 0 0 0 0 0 0 -3.5829 -2.5946 -1.3477 O 0 0 0 0 0 0 -5.0976 -0.7790 -1.0860 C 0 0 0 0 0 0 -6.1653 -1.5853 -0.3174 C 0 0 2 0 0 0 -6.1575 -2.6348 -0.6152 H 0 0 0 0 0 0 -7.5550 -1.0304 -0.5309 C 0 0 0 0 0 0 -8.2580 -0.6114 0.4235 N 0 0 0 0 0 0 -7.5634 -0.7541 1.6771 C 0 0 0 0 0 0 -7.9539 -0.4411 2.8458 N 0 0 0 0 0 0 -9.2511 0.1641 2.9107 N 0 0 0 0 0 0 -10.1322 -0.4344 3.6108 C 0 0 0 0 0 0 -9.9592 -1.7335 4.4100 C 0 0 0 0 0 0 -10.4595 -1.5888 5.8605 C 0 0 0 0 0 0 -11.9009 -1.0593 5.9266 C 0 0 0 0 0 0 -12.0188 0.2684 5.1619 C 0 0 0 0 0 0 -11.5398 0.1340 3.7041 C 0 0 0 0 0 0 -5.9441 -1.4777 1.4680 S 0 0 0 0 0 0 -8.0191 -0.9974 -1.8162 O 0 0 0 0 0 0 1.3939 1.3857 3.5977 H 0 0 0 0 0 0 -1.0148 1.9170 3.2860 H 0 0 0 0 0 0 -2.3086 0.8321 1.5075 H 0 0 0 0 0 0 2.5070 -0.2510 2.1065 H 0 0 0 0 0 0 2.4251 -1.8147 0.2411 H 0 0 0 0 0 0 1.1670 -2.9260 -1.5826 H 0 0 0 0 0 0 -1.2049 -2.4099 -1.9567 H 0 0 0 0 0 0 -2.9920 0.2630 -0.2007 H 0 0 0 0 0 0 -5.0707 0.2520 -0.7314 H 0 0 0 0 0 0 -5.3572 -0.7342 -2.1445 H 0 0 0 0 0 0 -10.5176 -2.5193 3.9014 H 0 0 0 0 0 0 -8.9225 -2.0657 4.4313 H 0 0 0 0 0 0 -9.7983 -0.9096 6.4013 H 0 0 0 0 0 0 -10.3928 -2.5499 6.3712 H 0 0 0 0 0 0 -12.2019 -0.9212 6.9659 H 0 0 0 0 0 0 -12.5856 -1.7943 5.5007 H 0 0 0 0 0 0 -11.4268 1.0335 5.6672 H 0 0 0 0 0 0 -13.0511 0.6190 5.1807 H 0 0 0 0 0 0 -11.5747 1.1068 3.2115 H 0 0 0 0 0 0 -12.2112 -0.5190 3.1465 H 0 0 0 0 0 0 -8.8864 -0.6319 -1.7229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04005066 > 15_R_28_17_14_16 > -5.99591 > 9.84363e-05 > 1 > 15_R_28_17_14_16 > 15_R_28_17_14_16 > ZINC04005066-5117 $$$$ ZINC04005073 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.2840 9.3850 10.3467 C 0 0 0 0 0 0 2.1409 8.7111 11.0736 C 0 0 0 0 0 0 1.5099 7.7859 10.4644 N 0 0 0 0 0 0 0.4089 7.2033 11.1690 N 0 0 0 0 0 0 0.0405 6.0485 10.7837 C 0 0 0 0 0 0 -1.0401 5.3063 11.3693 N 0 0 0 0 0 0 -1.1923 4.1941 10.8000 C 0 0 0 0 0 0 -0.3262 3.7588 9.6403 C 0 0 2 0 0 0 0.2403 2.8757 9.9395 H 0 0 0 0 0 0 0.8078 5.1405 9.4286 S 0 0 0 0 0 0 -1.1563 3.4866 8.3678 C 0 0 0 0 0 0 -0.3136 2.8931 7.2421 C 0 0 0 0 0 0 0.3907 1.9145 7.4755 O 0 0 0 0 0 0 -0.3916 3.5077 6.0488 N 0 0 0 0 0 0 0.2748 3.1750 4.8395 C 0 0 0 0 0 0 0.5081 4.2153 3.9169 C 0 0 0 0 0 0 1.1438 3.9487 2.6907 C 0 0 0 0 0 0 1.5419 2.6370 2.3705 C 0 0 0 0 0 0 1.3023 1.5766 3.2763 C 0 0 0 0 0 0 0.6624 1.8554 4.5058 C 0 0 0 0 0 0 1.6902 0.1715 2.9635 C 0 0 0 0 0 0 1.3992 -0.7906 3.6713 O 0 0 0 0 0 0 2.4947 -0.0763 1.6920 C 0 0 0 0 0 0 -2.1632 3.3218 11.2071 O 0 0 0 0 0 0 1.9035 9.2109 12.4567 C 0 0 0 0 0 0 1.6359 10.5806 12.6801 C 0 0 0 0 0 0 1.4274 11.0663 13.9868 C 0 0 0 0 0 0 1.4875 10.1871 15.0836 C 0 0 0 0 0 0 1.7572 8.8225 14.8742 C 0 0 0 0 0 0 1.9666 8.3383 13.5675 C 0 0 0 0 0 0 1.2886 10.6546 16.3378 F 0 0 0 0 0 0 2.9155 10.2436 9.7861 H 0 0 0 0 0 0 4.0430 9.7255 11.0513 H 0 0 0 0 0 0 3.7559 8.6928 9.6487 H 0 0 0 0 0 0 -1.6591 4.3975 8.0412 H 0 0 0 0 0 0 -1.9413 2.7612 8.5854 H 0 0 0 0 0 0 -0.9352 4.3550 6.0262 H 0 0 0 0 0 0 0.2118 5.2289 4.1447 H 0 0 0 0 0 0 1.3260 4.7533 1.9929 H 0 0 0 0 0 0 2.0241 2.4640 1.4196 H 0 0 0 0 0 0 0.4688 1.0390 5.1882 H 0 0 0 0 0 0 3.4032 0.5250 1.6941 H 0 0 0 0 0 0 1.9012 0.1726 0.8131 H 0 0 0 0 0 0 2.7786 -1.1266 1.6289 H 0 0 0 0 0 0 -2.5650 3.7679 11.9376 H 0 0 0 0 0 0 1.5812 11.2642 11.8454 H 0 0 0 0 0 0 1.2181 12.1127 14.1524 H 0 0 0 0 0 0 1.7995 8.1489 15.7171 H 0 0 0 0 0 0 2.1666 7.2878 13.4120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04005073 > 8_R_10_7_11_9 > -9.37035 > 0.000120196 > 1 > 8_R_10_7_11_9 > 8_R_10_7_11_9 > ZINC04005073-5118 $$$$ ZINC04006987 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.6700 5.6154 -9.3790 C 0 0 0 0 0 0 -2.9274 5.1987 -10.7008 C 0 0 0 0 0 0 -3.0805 3.8295 -10.9961 C 0 0 0 0 0 0 -2.9775 2.8685 -9.9711 C 0 0 0 0 0 0 -2.7203 3.2728 -8.6459 C 0 0 0 0 0 0 -2.5672 4.6471 -8.3544 C 0 0 0 0 0 0 -2.2966 5.0653 -6.9599 C 0 0 0 0 0 0 -2.1803 4.2563 -5.9708 N 0 0 0 0 0 0 -1.9409 4.9257 -4.8434 N 0 0 0 0 0 0 -1.8828 6.3625 -5.0952 C 0 0 0 0 0 0 -2.1356 6.4974 -6.5884 C 0 0 0 0 0 0 -1.7806 4.3299 -3.6334 C 0 0 0 0 0 0 -1.8962 2.9239 -3.4930 C 0 0 0 0 0 0 -1.7297 2.3055 -2.2378 C 0 0 0 0 0 0 -1.4461 3.0917 -1.1066 C 0 0 0 0 0 0 -1.3226 4.4877 -1.2242 C 0 0 0 0 0 0 -1.4925 5.1022 -2.4812 C 0 0 0 0 0 0 -1.1965 2.3087 0.4876 S 0 0 0 0 0 0 -2.4556 1.6679 0.8886 O 0 0 0 0 0 0 -0.5043 3.2517 1.3784 O 0 0 0 0 0 0 -0.0943 1.0492 0.1400 N 0 0 2 0 0 0 1.2621 1.3973 -0.2615 C 0 0 0 0 0 0 1.8172 0.2338 -1.0846 C 0 0 0 0 0 0 0.9033 -0.0278 -2.1373 O 0 0 0 0 0 0 -3.3945 3.3296 -12.6161 Cl 0 0 0 0 0 0 -2.5566 6.6696 -9.1764 H 0 0 0 0 0 0 -3.0082 5.9290 -11.4926 H 0 0 0 0 0 0 -3.0963 1.8202 -10.2028 H 0 0 0 0 0 0 -2.6436 2.5277 -7.8666 H 0 0 0 0 0 0 -2.6460 6.8842 -4.5159 H 0 0 0 0 0 0 -0.9039 6.7599 -4.8234 H 0 0 0 0 0 0 -1.2889 6.9519 -7.1029 H 0 0 0 0 0 0 -3.0408 7.0683 -6.7961 H 0 0 0 0 0 0 -2.1137 2.3038 -4.3500 H 0 0 0 0 0 0 -1.8162 1.2339 -2.1412 H 0 0 0 0 0 0 -1.0983 5.0793 -0.3485 H 0 0 0 0 0 0 -1.3947 6.1749 -2.5421 H 0 0 0 0 0 0 -0.4950 0.4040 -0.5424 H 0 0 0 0 0 0 1.2518 2.3110 -0.8578 H 0 0 0 0 0 0 1.8672 1.5948 0.6245 H 0 0 0 0 0 0 2.7976 0.4862 -1.4920 H 0 0 0 0 0 0 1.9381 -0.6580 -0.4668 H 0 0 0 0 0 0 1.2629 -0.7095 -2.6877 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04006987 > -7.88511 > 0.000102742 > 1 > 21_S_18_22_38 > 21_S_18_22_38 > ZINC04006987-5119 $$$$ ZINC04014426 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.4237 2.3442 6.1835 C 0 0 0 0 0 0 -1.0552 1.5046 5.0402 N 0 0 0 0 0 0 0.0361 1.8902 4.2272 C 0 0 0 0 0 0 0.3666 1.1050 3.1779 C 0 0 0 0 0 0 -0.3659 -0.1143 2.8388 C 0 0 0 0 0 0 -0.0426 -0.7911 1.8565 O 0 0 0 0 0 0 -1.3977 -0.4062 3.6830 N 0 0 0 0 0 0 -1.7647 0.3633 4.7682 C 0 0 0 0 0 0 -2.7132 0.0339 5.4870 O 0 0 0 0 0 0 -2.1947 -1.6222 3.4283 C 0 0 0 0 0 0 1.4580 1.6989 2.5442 N 0 0 0 0 0 0 1.6910 2.8105 3.2711 C 0 0 0 0 0 0 0.8797 2.9937 4.3143 N 0 0 0 0 0 0 2.2012 1.2570 1.3722 C 0 0 0 0 0 0 1.5876 1.7474 0.0455 C 0 0 1 0 0 0 1.6687 2.8349 -0.0042 H 0 0 0 0 0 0 2.2850 1.1280 -1.1750 C 0 0 0 0 0 0 1.5893 1.5272 -2.3841 N 0 0 0 0 0 0 1.9244 1.2777 -3.6608 C 0 0 0 0 0 0 3.1401 0.6419 -3.9973 C 0 0 0 0 0 0 3.4593 0.3945 -5.3467 C 0 0 0 0 0 0 2.5676 0.7802 -6.3645 C 0 0 0 0 0 0 1.3555 1.4137 -6.0338 C 0 0 0 0 0 0 1.0349 1.6616 -4.6849 C 0 0 0 0 0 0 3.0007 0.4454 -8.1858 Br 0 0 0 0 0 0 0.2115 1.4166 -0.0400 O 0 0 0 0 0 0 -2.4489 2.7015 6.0785 H 0 0 0 0 0 0 -1.3576 1.7750 7.1117 H 0 0 0 0 0 0 -0.7809 3.2182 6.2878 H 0 0 0 0 0 0 -2.1750 -2.2789 4.2996 H 0 0 0 0 0 0 -3.2357 -1.3569 3.2368 H 0 0 0 0 0 0 -1.8585 -2.2184 2.5790 H 0 0 0 0 0 0 2.4844 3.5052 3.0345 H 0 0 0 0 0 0 2.2724 0.1693 1.3904 H 0 0 0 0 0 0 3.2261 1.6213 1.4570 H 0 0 0 0 0 0 3.3246 1.4565 -1.2185 H 0 0 0 0 0 0 2.2891 0.0387 -1.1086 H 0 0 0 0 0 0 0.6543 1.8708 -2.1833 H 0 0 0 0 0 0 3.8381 0.3370 -3.2330 H 0 0 0 0 0 0 4.3885 -0.0916 -5.6035 H 0 0 0 0 0 0 0.6726 1.7090 -6.8162 H 0 0 0 0 0 0 0.1011 2.1496 -4.4465 H 0 0 0 0 0 0 0.1232 0.4783 0.0876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04014426 > 15_R_26_14_17_16 > -9.54464 > 7.70928e-05 > 1 > 15_R_26_14_17_16 > 15_R_26_14_17_16 > ZINC04014426-5120 $$$$ ZINC04014426 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1971 1.5327 4.9949 C 0 0 0 0 0 0 -1.2703 0.9810 3.9991 N 0 0 0 0 0 0 -0.0500 1.6327 3.7189 C 0 0 0 0 0 0 0.8145 1.1307 2.8228 C 0 0 0 0 0 0 0.4894 -0.1348 2.0923 C 0 0 0 0 0 0 1.2998 -0.6266 1.3042 O 0 0 0 0 0 0 -0.7313 -0.6686 2.3899 N 0 0 0 0 0 0 -1.6133 -0.1533 3.3127 C 0 0 0 0 0 0 -2.6961 -0.6928 3.5356 O 0 0 0 0 0 0 -1.1484 -1.9004 1.6896 C 0 0 0 0 0 0 1.8657 2.0085 2.7131 N 0 0 0 0 0 0 1.6504 3.0360 3.5612 C 0 0 0 0 0 0 3.0002 1.9572 1.7728 C 0 0 0 0 0 0 2.6438 2.5470 0.3859 C 0 0 1 0 0 0 2.8861 3.6109 0.3628 H 0 0 0 0 0 0 3.3442 1.8354 -0.7853 C 0 0 0 0 0 0 2.7368 2.2014 -2.0664 N 0 0 0 0 0 0 1.8855 1.4704 -2.8151 C 0 0 0 0 0 0 1.2654 0.2988 -2.3221 C 0 0 0 0 0 0 0.3743 -0.4280 -3.1346 C 0 0 0 0 0 0 0.0947 0.0092 -4.4418 C 0 0 0 0 0 0 0.7075 1.1743 -4.9378 C 0 0 0 0 0 0 1.5994 1.9026 -4.1268 C 0 0 0 0 0 0 -1.1154 -0.9706 -5.5323 Br 0 0 0 0 0 0 1.2652 2.4322 0.1080 O 0 0 0 0 0 0 -2.4755 0.7717 5.7275 H 0 0 0 0 0 0 -1.7823 2.3731 5.5498 H 0 0 0 0 0 0 -3.1154 1.8732 4.5121 H 0 0 0 0 0 0 -1.2523 -2.7233 2.3989 H 0 0 0 0 0 0 -2.1164 -1.7591 1.2049 H 0 0 0 0 0 0 -0.4628 -2.2375 0.9103 H 0 0 0 0 0 0 2.2860 3.9009 3.6838 H 0 0 0 0 0 0 3.3046 0.9136 1.6821 H 0 0 0 0 0 0 3.8553 2.4792 2.2055 H 0 0 0 0 0 0 4.4017 2.1046 -0.8016 H 0 0 0 0 0 0 3.3211 0.7529 -0.6516 H 0 0 0 0 0 0 3.2137 2.9451 -2.5629 H 0 0 0 0 0 0 1.4530 -0.0631 -1.3225 H 0 0 0 0 0 0 -0.0964 -1.3240 -2.7581 H 0 0 0 0 0 0 0.4910 1.5069 -5.9425 H 0 0 0 0 0 0 2.0575 2.7944 -4.5295 H 0 0 0 0 0 0 1.2615 2.3829 -0.8497 H 0 0 0 0 0 0 0.4742 2.8107 4.1866 N 0 3 0 0 0 0 0.0427 3.4361 4.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04014426 > 14_R_25_13_16_15 > 18.9585 > 0.000112805 > 1 > 14_R_25_13_16_15 > 14_R_25_13_16_15 > ZINC04014426-5121 $$$$ ZINC04018900 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0797 4.0516 -2.2897 C 0 0 0 0 0 0 0.0274 3.1558 -2.9701 C 0 0 0 0 0 0 0.5501 1.8011 -3.2759 N 0 0 0 0 0 0 1.1199 1.5960 -4.4963 C 0 0 0 0 0 0 1.2841 2.4860 -5.3358 O 0 0 0 0 0 0 1.5443 0.1915 -4.8068 C 0 0 0 0 0 0 2.1094 -0.1503 -6.0550 C 0 0 0 0 0 0 2.4908 -1.4810 -6.3147 C 0 0 0 0 0 0 2.3073 -2.4688 -5.3280 C 0 0 0 0 0 0 1.7444 -2.1269 -4.0829 C 0 0 0 0 0 0 1.3610 -0.7964 -3.8175 C 0 0 0 0 0 0 0.8125 -0.4786 -2.5725 N 0 0 0 0 0 0 0.4448 0.7426 -2.3214 C 0 0 0 0 0 0 -0.2269 1.2492 -0.6937 S 0 0 0 0 0 0 -0.2097 -0.3353 0.2052 C 0 0 0 0 0 0 -0.7198 -0.2505 1.6428 C 0 0 0 0 0 0 -1.2622 -1.2370 2.1345 O 0 0 0 0 0 0 -0.5263 0.9193 2.2823 N 0 0 0 0 0 0 -0.8735 1.3129 3.6046 C 0 0 0 0 0 0 -1.2354 0.4031 4.6258 C 0 0 0 0 0 0 -1.5517 0.8675 5.9160 C 0 0 0 0 0 0 -1.4999 2.2444 6.1912 C 0 0 0 0 0 0 -1.1308 3.1863 5.1902 C 0 0 0 0 0 0 -0.8183 2.6918 3.9053 C 0 0 0 0 0 0 -1.1145 4.5189 5.5914 N 0 0 0 0 0 0 -1.4671 4.6116 6.8792 C 0 0 0 0 0 0 -1.8411 3.0886 7.6979 S 0 0 0 0 0 0 -1.5384 5.9243 7.5791 C 0 0 0 0 0 0 1.4151 3.6407 -1.3378 H 0 0 0 0 0 0 1.9569 4.1789 -2.9257 H 0 0 0 0 0 0 0.6727 5.0443 -2.0951 H 0 0 0 0 0 0 -0.2962 3.6526 -3.8872 H 0 0 0 0 0 0 -0.8940 3.1270 -2.3900 H 0 0 0 0 0 0 2.2488 0.6079 -6.8132 H 0 0 0 0 0 0 2.9226 -1.7427 -7.2700 H 0 0 0 0 0 0 2.5989 -3.4901 -5.5253 H 0 0 0 0 0 0 1.6084 -2.8908 -3.3306 H 0 0 0 0 0 0 -0.8206 -1.0562 -0.3399 H 0 0 0 0 0 0 0.8064 -0.7301 0.2243 H 0 0 0 0 0 0 -0.1153 1.6368 1.7062 H 0 0 0 0 0 0 -1.2766 -0.6621 4.4427 H 0 0 0 0 0 0 -1.8325 0.1722 6.6930 H 0 0 0 0 0 0 -0.5427 3.4177 3.1579 H 0 0 0 0 0 0 -0.5612 6.4068 7.5674 H 0 0 0 0 0 0 -2.2576 6.5742 7.0806 H 0 0 0 0 0 0 -1.8492 5.7875 8.6148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04018900 > 3.0306 > 9.56792e-05 > 1 > ZINC04018900-5122 $$$$ ZINC04030153 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2457 12.2902 -3.0283 C 0 0 0 0 0 0 -0.9583 13.1429 -2.1440 O 0 0 0 0 0 0 -2.0789 12.6366 -1.5156 C 0 0 0 0 0 0 -2.5605 11.3161 -1.6777 C 0 0 0 0 0 0 -3.7188 10.8824 -0.9967 C 0 0 0 0 0 0 -4.3989 11.7826 -0.1505 C 0 0 0 0 0 0 -3.9352 13.1088 0.0287 C 0 0 0 0 0 0 -2.7730 13.5146 -0.6615 C 0 0 0 0 0 0 -2.2856 14.7797 -0.5228 O 0 0 0 0 0 0 -4.5507 14.0370 0.8437 O 0 0 0 0 0 0 -5.7249 13.6521 1.5412 C 0 0 0 0 0 0 -4.2366 9.5090 -1.1211 C 0 0 0 0 0 0 -3.5296 8.3616 -1.2185 C 0 0 0 0 0 0 -4.1681 7.0496 -1.3866 C 0 0 0 0 0 0 -5.3852 6.9003 -1.4852 O 0 0 0 0 0 0 -3.2825 5.9845 -1.4280 N 0 0 0 0 0 0 -2.0835 6.4163 -1.2951 C 0 0 0 0 0 0 -1.7850 8.1519 -1.1026 S 0 0 0 0 0 0 -0.9245 5.6554 -1.2775 N 0 0 0 0 0 0 -0.6851 4.3303 -1.3376 C 0 0 0 0 0 0 -1.4733 3.4670 -2.1329 C 0 0 0 0 0 0 -1.1884 2.0889 -2.1853 C 0 0 0 0 0 0 -0.1118 1.5638 -1.4478 C 0 0 0 0 0 0 0.6805 2.4176 -0.6584 C 0 0 0 0 0 0 0.3970 3.7964 -0.6046 C 0 0 0 0 0 0 0.2757 -0.2968 -1.5192 Br 0 0 0 0 0 0 0.6039 12.8317 -3.4442 H 0 0 0 0 0 0 0.1446 11.4137 -2.5092 H 0 0 0 0 0 0 -0.8710 11.9684 -3.8622 H 0 0 0 0 0 0 -2.0626 10.6276 -2.3403 H 0 0 0 0 0 0 -5.2792 11.4303 0.3642 H 0 0 0 0 0 0 -1.5151 14.8628 -1.0652 H 0 0 0 0 0 0 -6.0845 14.4959 2.1299 H 0 0 0 0 0 0 -6.5220 13.3669 0.8534 H 0 0 0 0 0 0 -5.5278 12.8300 2.2304 H 0 0 0 0 0 0 -5.3139 9.4439 -1.1944 H 0 0 0 0 0 0 -0.0852 6.1608 -1.0413 H 0 0 0 0 0 0 -2.3036 3.8522 -2.7078 H 0 0 0 0 0 0 -1.7965 1.4335 -2.7910 H 0 0 0 0 0 0 1.5053 2.0097 -0.0929 H 0 0 0 0 0 0 1.0155 4.4306 0.0135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04030153 > 4.87141 > 5.302e-05 > 1 > ZINC04030153-5123 $$$$ ZINC04030390 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1497 -2.8779 -3.2890 C 0 0 0 0 0 0 -1.7145 -2.3903 -1.9130 C 0 0 0 0 0 0 -1.6806 -1.0919 -1.4847 C 0 0 0 0 0 0 -1.1954 -0.7754 -0.0558 C 0 0 1 0 0 0 -1.9233 -0.1141 0.4174 H 0 0 0 0 0 0 -1.1479 -1.9871 0.7500 N 0 0 0 0 0 0 -1.1741 -3.2411 0.2974 C 0 0 0 0 0 0 -1.0559 -4.1690 1.2341 N 0 0 0 0 0 0 -0.9777 -3.3279 2.3057 C 0 0 0 0 0 0 -1.0243 -2.0159 2.1007 N 0 0 0 0 0 0 -0.7971 -3.9577 3.9379 S 0 0 0 0 0 0 -0.8575 -5.7643 3.7682 C 0 0 0 0 0 0 -0.7193 -6.4279 5.1279 C 0 0 0 0 0 0 0.4695 -6.2658 5.8725 C 0 0 0 0 0 0 0.6088 -6.8799 7.1326 C 0 0 0 0 0 0 -0.4401 -7.6618 7.6537 C 0 0 0 0 0 0 -1.6266 -7.8283 6.9132 C 0 0 0 0 0 0 -1.7679 -7.2148 5.6537 C 0 0 0 0 0 0 -2.9135 -7.3911 4.9532 F 0 0 0 0 0 0 -1.3463 -3.4332 -1.0638 N 0 0 0 0 0 0 0.1762 -0.1040 -0.0731 C 0 0 0 0 0 0 1.3577 -0.8313 -0.3277 C 0 0 0 0 0 0 2.5849 -0.1482 -0.3444 C 0 0 0 0 0 0 2.5860 1.2374 -0.1174 C 0 0 0 0 0 0 1.3604 1.8833 0.1086 C 0 0 0 0 0 0 0.1765 1.2363 0.1082 N 0 0 0 0 0 0 -2.1913 0.0069 -2.3247 C 0 0 0 0 0 0 -2.9745 -0.0951 -3.2620 O 0 0 0 0 0 0 -1.7728 1.2240 -1.9905 N 0 0 0 0 0 0 -1.6021 -2.3523 -4.0727 H 0 0 0 0 0 0 -1.9750 -3.9454 -3.4266 H 0 0 0 0 0 0 -3.2148 -2.6963 -3.4403 H 0 0 0 0 0 0 -1.7935 -6.0452 3.2848 H 0 0 0 0 0 0 -0.0483 -6.0948 3.1168 H 0 0 0 0 0 0 1.2744 -5.6617 5.4788 H 0 0 0 0 0 0 1.5192 -6.7482 7.7000 H 0 0 0 0 0 0 -0.3362 -8.1326 8.6205 H 0 0 0 0 0 0 -2.4340 -8.4270 7.3079 H 0 0 0 0 0 0 -1.4035 -4.3894 -1.3832 H 0 0 0 0 0 0 1.3304 -1.8968 -0.5044 H 0 0 0 0 0 0 3.5085 -0.6778 -0.5280 H 0 0 0 0 0 0 3.5091 1.7979 -0.1170 H 0 0 0 0 0 0 1.3257 2.9494 0.2782 H 0 0 0 0 0 0 -1.1023 1.3696 -1.2326 H 0 0 0 0 0 0 -2.1119 2.0002 -2.5342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04030390 > 4_R_6_21_3_5 > -44.6716 > 9.6082e-05 > 1 > 4_R_6_21_3_5 > 4_R_6_21_3_5 > ZINC04030390-5124 $$$$ ZINC04030394 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.0499 -2.9137 -3.3236 C 0 0 0 0 0 0 -1.6540 -2.4198 -1.9381 C 0 0 0 0 0 0 -1.6680 -1.1231 -1.5033 C 0 0 0 0 0 0 -1.2176 -0.7990 -0.0648 C 0 0 1 0 0 0 -1.9740 -0.1635 0.3989 H 0 0 0 0 0 0 -1.1460 -2.0127 0.7361 N 0 0 0 0 0 0 -1.1255 -3.2646 0.2775 C 0 0 0 0 0 0 -0.9944 -4.1934 1.2117 N 0 0 0 0 0 0 -0.9610 -3.3555 2.2884 C 0 0 0 0 0 0 -1.0443 -2.0446 2.0885 N 0 0 0 0 0 0 -0.7897 -3.9881 3.9203 S 0 0 0 0 0 0 -0.8148 -5.7925 3.7425 C 0 0 0 0 0 0 -0.7147 -6.4470 5.1111 C 0 0 0 0 0 0 0.5602 -6.6250 5.6912 C 0 0 0 0 0 0 0.6912 -7.2248 6.9585 C 0 0 0 0 0 0 -0.4548 -7.6489 7.6566 C 0 0 0 0 0 0 -1.7297 -7.4692 7.0866 C 0 0 0 0 0 0 -1.8665 -6.8692 5.8192 C 0 0 0 0 0 0 -3.4544 -6.6650 5.1678 Cl 0 0 0 0 0 0 -1.2683 -3.4551 -1.0873 N 0 0 0 0 0 0 0.1322 -0.0847 -0.0550 C 0 0 0 0 0 0 1.3403 -0.7731 -0.2919 C 0 0 0 0 0 0 2.5455 -0.0517 -0.2838 C 0 0 0 0 0 0 2.4989 1.3321 -0.0506 C 0 0 0 0 0 0 1.2498 1.9380 0.1566 C 0 0 0 0 0 0 0.0871 1.2541 0.1322 N 0 0 0 0 0 0 -2.1980 -0.0365 -2.3472 C 0 0 0 0 0 0 -2.9602 -0.1581 -3.2993 O 0 0 0 0 0 0 -1.8247 1.1914 -1.9995 N 0 0 0 0 0 0 -1.5055 -2.3674 -4.0952 H 0 0 0 0 0 0 -1.8398 -3.9746 -3.4630 H 0 0 0 0 0 0 -3.1174 -2.7644 -3.4927 H 0 0 0 0 0 0 -1.7165 -6.0986 3.2129 H 0 0 0 0 0 0 0.0272 -6.1003 3.1222 H 0 0 0 0 0 0 1.4437 -6.2939 5.1646 H 0 0 0 0 0 0 1.6707 -7.3555 7.3963 H 0 0 0 0 0 0 -0.3579 -8.1073 8.6301 H 0 0 0 0 0 0 -2.6102 -7.7895 7.6239 H 0 0 0 0 0 0 -1.2903 -4.4108 -1.4123 H 0 0 0 0 0 0 1.3497 -1.8381 -0.4737 H 0 0 0 0 0 0 3.4884 -0.5510 -0.4534 H 0 0 0 0 0 0 3.4037 1.9214 -0.0313 H 0 0 0 0 0 0 1.1784 3.0015 0.3304 H 0 0 0 0 0 0 -1.1728 1.3541 -1.2288 H 0 0 0 0 0 0 -2.1785 1.9595 -2.5452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04030394 > 4_R_6_21_3_5 > -43.9007 > 8.09558e-05 > 1 > 4_R_6_21_3_5 > 4_R_6_21_3_5 > ZINC04030394-5125 $$$$ ZINC04032776 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6284 -0.7881 0.5975 C 0 0 0 0 0 0 -2.4097 -0.0667 0.4962 O 0 0 0 0 0 0 -1.2497 -0.7688 0.2432 C 0 0 0 0 0 0 -1.2009 -2.1728 0.0540 C 0 0 0 0 0 0 0.0221 -2.8262 -0.2022 C 0 0 0 0 0 0 1.2304 -2.0918 -0.2761 C 0 0 0 0 0 0 1.1758 -0.6977 -0.0873 C 0 0 0 0 0 0 -0.0423 -0.0401 0.1685 C 0 0 0 0 0 0 0.0255 1.4142 0.3489 C 0 0 0 0 0 0 1.1898 2.0990 0.2837 C 0 0 0 0 0 0 2.4550 1.3957 0.0138 C 0 0 0 0 0 0 3.5498 1.9485 -0.0550 O 0 0 0 0 0 0 2.3656 0.0643 -0.1545 N 0 0 0 0 0 0 3.2172 -0.4421 -0.3398 H 0 0 0 0 0 0 1.2310 3.6096 0.4566 C 0 0 0 0 0 0 1.7585 4.0252 1.8406 C 0 0 0 0 0 0 1.8205 5.4754 1.9692 N 0 0 0 0 0 0 0.7939 6.2572 2.3286 C 0 0 0 0 0 0 -0.3256 5.8205 2.5850 O 0 0 0 0 0 0 1.1097 7.7246 2.3839 C 0 0 0 0 0 0 1.7498 8.3307 1.2766 C 0 0 0 0 0 0 2.0426 9.7081 1.2784 C 0 0 0 0 0 0 1.6941 10.4967 2.3894 C 0 0 0 0 0 0 1.0545 9.9055 3.4948 C 0 0 0 0 0 0 0.7582 8.5272 3.5020 C 0 0 0 0 0 0 0.0078 7.8740 4.9182 Cl 0 0 0 0 0 0 2.4685 -2.6486 -0.5217 O 0 0 0 0 0 0 2.5438 -4.0539 -0.7121 C 0 0 0 0 0 0 -3.8680 -1.2992 -0.3359 H 0 0 0 0 0 0 -3.5961 -1.5139 1.4111 H 0 0 0 0 0 0 -4.4405 -0.0926 0.8094 H 0 0 0 0 0 0 -2.0934 -2.7773 0.1001 H 0 0 0 0 0 0 0.0042 -3.8962 -0.3388 H 0 0 0 0 0 0 -0.9016 1.9345 0.5407 H 0 0 0 0 0 0 1.8508 4.0388 -0.3323 H 0 0 0 0 0 0 0.2282 4.0135 0.3092 H 0 0 0 0 0 0 1.1301 3.6043 2.6286 H 0 0 0 0 0 0 2.7618 3.6288 2.0005 H 0 0 0 0 0 0 2.7079 5.9233 1.8028 H 0 0 0 0 0 0 2.0043 7.7397 0.4081 H 0 0 0 0 0 0 2.5273 10.1606 0.4247 H 0 0 0 0 0 0 1.9145 11.5545 2.3947 H 0 0 0 0 0 0 0.7898 10.5109 4.3494 H 0 0 0 0 0 0 2.2043 -4.5950 0.1722 H 0 0 0 0 0 0 1.9599 -4.3711 -1.5772 H 0 0 0 0 0 0 3.5806 -4.3375 -0.8932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04032776 > 3.5749 > 5.97434e-05 > 1 > ZINC04032776-5126 $$$$ ZINC04032784 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6130 -0.7586 0.5960 C 0 0 0 0 0 0 -2.3875 -0.0484 0.4976 O 0 0 0 0 0 0 -1.2328 -0.7613 0.2508 C 0 0 0 0 0 0 -1.1948 -2.1672 0.0728 C 0 0 0 0 0 0 0.0233 -2.8319 -0.1773 C 0 0 0 0 0 0 1.2373 -2.1075 -0.2563 C 0 0 0 0 0 0 1.1933 -0.7116 -0.0787 C 0 0 0 0 0 0 -0.0199 -0.0425 0.1711 C 0 0 0 0 0 0 0.0592 1.4126 0.3394 C 0 0 0 0 0 0 1.2287 2.0881 0.2691 C 0 0 0 0 0 0 2.4886 1.3727 0.0060 C 0 0 0 0 0 0 3.5881 1.9154 -0.0668 O 0 0 0 0 0 0 2.3889 0.0407 -0.1513 N 0 0 0 0 0 0 3.2368 -0.4733 -0.3321 H 0 0 0 0 0 0 1.2803 3.5999 0.4290 C 0 0 0 0 0 0 1.8142 4.0246 1.8078 C 0 0 0 0 0 0 1.8588 5.4759 1.9340 N 0 0 0 0 0 0 0.8264 6.2490 2.3017 C 0 0 0 0 0 0 -0.2813 5.7830 2.5646 O 0 0 0 0 0 0 1.0844 7.7325 2.3277 C 0 0 0 0 0 0 0.0835 8.6411 1.8987 C 0 0 0 0 0 0 0.3095 10.0304 1.9534 C 0 0 0 0 0 0 1.5301 10.5347 2.4364 C 0 0 0 0 0 0 2.5298 9.6433 2.8647 C 0 0 0 0 0 0 2.3114 8.2528 2.8140 C 0 0 0 0 0 0 3.3044 7.4309 3.2348 F 0 0 0 0 0 0 -1.1009 8.2059 1.4052 F 0 0 0 0 0 0 2.4711 -2.6759 -0.4966 O 0 0 0 0 0 0 2.5354 -4.0829 -0.6778 C 0 0 0 0 0 0 -3.8518 -1.2730 -0.3358 H 0 0 0 0 0 0 -3.5916 -1.4799 1.4140 H 0 0 0 0 0 0 -4.4201 -0.0549 0.7993 H 0 0 0 0 0 0 -2.0920 -2.7643 0.1233 H 0 0 0 0 0 0 -0.0027 -3.9029 -0.3053 H 0 0 0 0 0 0 -0.8639 1.9418 0.5259 H 0 0 0 0 0 0 1.9003 4.0193 -0.3650 H 0 0 0 0 0 0 0.2795 4.0083 0.2809 H 0 0 0 0 0 0 1.1982 3.5971 2.6019 H 0 0 0 0 0 0 2.8238 3.6410 1.9595 H 0 0 0 0 0 0 2.7480 5.9302 1.7852 H 0 0 0 0 0 0 -0.4636 10.7071 1.6189 H 0 0 0 0 0 0 1.6986 11.6011 2.4771 H 0 0 0 0 0 0 3.4704 10.0225 3.2373 H 0 0 0 0 0 0 1.9493 -4.4011 -1.5411 H 0 0 0 0 0 0 3.5700 -4.3758 -0.8567 H 0 0 0 0 0 0 2.1913 -4.6156 0.2098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04032784 > 5.57448 > 0.00010985 > 1 > ZINC04032784-5127 $$$$ ZINC04032885 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0970 1.1735 -0.0105 C 0 0 0 0 0 0 -0.8149 1.8140 0.8700 O 0 0 0 0 0 0 -2.0214 1.1974 1.1190 C 0 0 0 0 0 0 -2.4174 -0.0410 0.5506 C 0 0 0 0 0 0 -3.6729 -0.6019 0.8602 C 0 0 0 0 0 0 -4.5425 0.0693 1.7396 C 0 0 0 0 0 0 -5.8598 -0.4510 2.1072 C 0 0 0 0 0 0 -6.6783 0.2035 2.9616 C 0 0 0 0 0 0 -6.2666 1.4880 3.5532 C 0 0 0 0 0 0 -6.9517 2.1336 4.3420 O 0 0 0 0 0 0 -5.0536 1.9479 3.1910 N 0 0 0 0 0 0 -4.7715 2.8263 3.5945 H 0 0 0 0 0 0 -4.1573 1.2966 2.3077 C 0 0 0 0 0 0 -2.9030 1.8588 1.9991 C 0 0 0 0 0 0 -8.0526 -0.3427 3.3170 C 0 0 0 0 0 0 -8.0857 -0.9734 4.7200 C 0 0 0 0 0 0 -9.4130 -1.4826 5.0411 N 0 0 0 0 0 0 -9.8833 -2.6776 4.6648 C 0 0 0 0 0 0 -9.2252 -3.4902 4.0202 O 0 0 0 0 0 0 -11.2663 -3.0120 5.1433 C 0 0 0 0 0 0 -12.2646 -2.0187 5.2553 C 0 0 0 0 0 0 -13.5585 -2.3638 5.6905 C 0 0 0 0 0 0 -13.8793 -3.6999 6.0043 C 0 0 0 0 0 0 -12.8944 -4.7114 5.8685 C 0 0 0 0 0 0 -11.5958 -4.3515 5.4428 C 0 0 0 0 0 0 -13.1785 -6.1256 6.1636 N 0 3 0 0 0 0 -12.3432 -6.7425 6.8173 O 0 0 0 0 0 0 -14.1989 -6.6276 5.7056 O 0 5 0 0 0 0 -15.4763 -4.0324 6.5786 Cl 0 0 0 0 0 0 0.3982 0.1962 0.3691 H 0 0 0 0 0 0 0.9964 1.7823 -0.1018 H 0 0 0 0 0 0 -0.3263 1.0596 -1.0094 H 0 0 0 0 0 0 -1.7753 -0.5822 -0.1273 H 0 0 0 0 0 0 -3.9629 -1.5455 0.4213 H 0 0 0 0 0 0 -6.1660 -1.3894 1.6687 H 0 0 0 0 0 0 -2.6026 2.8013 2.4326 H 0 0 0 0 0 0 -8.7836 0.4643 3.2447 H 0 0 0 0 0 0 -8.3445 -1.0846 2.5724 H 0 0 0 0 0 0 -7.3485 -1.7760 4.7930 H 0 0 0 0 0 0 -7.8139 -0.2351 5.4754 H 0 0 0 0 0 0 -10.0063 -0.9066 5.6168 H 0 0 0 0 0 0 -12.0518 -0.9898 5.0018 H 0 0 0 0 0 0 -14.3155 -1.5986 5.7861 H 0 0 0 0 0 0 -10.8432 -5.1218 5.3393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04032885 > 6.48995 > 4.57359e-05 > 1 > ZINC04032885-5128 $$$$ ZINC04032885 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0640 1.3860 -0.0623 C 0 0 0 0 0 0 -0.7145 1.7673 1.0622 O 0 0 0 0 0 0 -1.9828 1.2446 1.1848 C 0 0 0 0 0 0 -2.5706 0.3511 0.2576 C 0 0 0 0 0 0 -3.8762 -0.1310 0.4680 C 0 0 0 0 0 0 -4.6018 0.2763 1.6055 C 0 0 0 0 0 0 -5.9080 -0.1981 1.8256 C 0 0 0 0 0 0 -6.6062 0.2289 2.9724 C 0 0 0 0 0 0 -5.9537 1.1166 3.8541 C 0 0 0 0 0 0 -6.5841 1.5428 4.9800 O 0 0 0 0 0 0 -4.7093 1.5707 3.6431 N 0 0 0 0 0 0 -7.3741 1.0648 5.1593 H 0 0 0 0 0 0 -4.0322 1.1704 2.5474 C 0 0 0 0 0 0 -2.7253 1.6381 2.3135 C 0 0 0 0 0 0 -8.0207 -0.2627 3.2245 C 0 0 0 0 0 0 -8.0534 -1.4691 4.1733 C 0 0 0 0 0 0 -9.4249 -1.9075 4.3923 N 0 0 0 0 0 0 -9.8493 -2.5301 5.4980 C 0 0 0 0 0 0 -9.1143 -2.7997 6.4428 O 0 0 0 0 0 0 -11.2874 -2.9599 5.4909 C 0 0 0 0 0 0 -12.2857 -2.1756 4.8711 C 0 0 0 0 0 0 -13.6294 -2.5958 4.8945 C 0 0 0 0 0 0 -13.9985 -3.7904 5.5451 C 0 0 0 0 0 0 -13.0104 -4.5723 6.1959 C 0 0 0 0 0 0 -11.6633 -4.1469 6.1561 C 0 0 0 0 0 0 -13.3408 -5.8194 6.9054 N 0 3 0 0 0 0 -12.6083 -6.7851 6.7146 O 0 0 0 0 0 0 -14.2905 -5.8200 7.6804 O 0 5 0 0 0 0 -15.6613 -4.2612 5.4838 Cl 0 0 0 0 0 0 0.2416 0.3099 -0.0774 H 0 0 0 0 0 0 1.0345 1.8793 -0.0113 H 0 0 0 0 0 0 -0.4109 1.6886 -0.9965 H 0 0 0 0 0 0 -2.0390 0.0213 -0.6230 H 0 0 0 0 0 0 -4.3131 -0.8120 -0.2470 H 0 0 0 0 0 0 -6.3655 -0.8783 1.1233 H 0 0 0 0 0 0 -2.2865 2.3180 3.0263 H 0 0 0 0 0 0 -8.6215 0.5569 3.6220 H 0 0 0 0 0 0 -8.4760 -0.5274 2.2690 H 0 0 0 0 0 0 -7.4815 -2.2997 3.7563 H 0 0 0 0 0 0 -7.5791 -1.2115 5.1230 H 0 0 0 0 0 0 -10.0882 -1.7954 3.6426 H 0 0 0 0 0 0 -12.0352 -1.2445 4.3831 H 0 0 0 0 0 0 -14.3888 -1.9988 4.4098 H 0 0 0 0 0 0 -10.9087 -4.7428 6.6522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04032885 > -37.0696 > 6.72081e-05 > 1 > ZINC04032885-5129 $$$$ ZINC04033709 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7084 5.6502 0.8151 C 0 0 0 0 0 0 -0.4751 4.1515 1.0131 C 0 0 0 0 0 0 0.4179 3.7019 0.0048 O 0 0 0 0 0 0 0.7964 2.3773 0.0084 C 0 0 0 0 0 0 1.7212 1.9770 -0.9757 C 0 0 0 0 0 0 2.1660 0.6435 -1.0497 C 0 0 0 0 0 0 1.6990 -0.3127 -0.1214 C 0 0 0 0 0 0 0.7552 0.0744 0.8510 C 0 0 0 0 0 0 0.3124 1.4097 0.9234 C 0 0 0 0 0 0 2.0742 -1.6810 -0.1919 N 0 0 0 0 0 0 3.3205 -2.2189 -0.2571 C 0 0 0 0 0 0 4.7718 -1.3939 -0.1528 S 0 0 0 0 0 0 3.2013 -3.5635 -0.3929 N 0 0 0 0 0 0 4.3245 -4.4924 -0.4999 C 0 0 0 0 0 0 3.8445 -5.9439 -0.3590 C 0 0 0 0 0 0 4.9863 -6.9351 -0.5230 C 0 0 0 0 0 0 5.6204 -7.4623 0.5487 C 0 0 0 0 0 0 6.7160 -8.4226 0.4101 C 0 0 0 0 0 0 7.3909 -8.9771 1.5146 C 0 0 0 0 0 0 8.4389 -9.8955 1.3042 C 0 0 0 0 0 0 8.8142 -10.2590 -0.0072 C 0 0 0 0 0 0 8.1349 -9.7036 -1.1123 C 0 0 0 0 0 0 7.0875 -8.7857 -0.8979 C 0 0 0 0 0 0 6.3878 -8.2117 -1.9868 N 0 0 0 0 0 0 6.6574 -8.4756 -2.9200 H 0 0 0 0 0 0 5.3754 -7.3292 -1.8883 C 0 0 0 0 0 0 4.8363 -6.9081 -2.9080 O 0 0 0 0 0 0 9.9408 -11.2479 -0.2272 C 0 0 0 0 0 0 -1.3906 6.0431 1.5689 H 0 0 0 0 0 0 0.2285 6.2028 0.8888 H 0 0 0 0 0 0 -1.1391 5.8511 -0.1660 H 0 0 0 0 0 0 -1.4256 3.6203 0.9442 H 0 0 0 0 0 0 -0.0529 3.9737 2.0034 H 0 0 0 0 0 0 2.0941 2.7032 -1.6828 H 0 0 0 0 0 0 2.8699 0.3633 -1.8201 H 0 0 0 0 0 0 0.3728 -0.6465 1.5582 H 0 0 0 0 0 0 -0.4010 1.6661 1.6909 H 0 0 0 0 0 0 1.3104 -2.3276 -0.0932 H 0 0 0 0 0 0 2.2824 -3.9628 -0.4889 H 0 0 0 0 0 0 4.8135 -4.3446 -1.4647 H 0 0 0 0 0 0 5.0662 -4.2800 0.2722 H 0 0 0 0 0 0 3.3849 -6.0876 0.6194 H 0 0 0 0 0 0 3.0710 -6.1658 -1.0965 H 0 0 0 0 0 0 5.3324 -7.1768 1.5492 H 0 0 0 0 0 0 7.1108 -8.7018 2.5209 H 0 0 0 0 0 0 8.9537 -10.3187 2.1551 H 0 0 0 0 0 0 8.4194 -9.9827 -2.1165 H 0 0 0 0 0 0 9.5471 -12.2636 -0.2717 H 0 0 0 0 0 0 10.4651 -11.0410 -1.1606 H 0 0 0 0 0 0 10.6685 -11.1970 0.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04033709 > -0.228833 > 8.67113e-05 > 1 > ZINC04033709-5130 $$$$ ZINC04033709 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.6564 5.6916 0.6487 C 0 0 0 0 0 0 -0.3621 4.2228 0.9584 C 0 0 0 0 0 0 0.3724 3.6764 -0.1271 O 0 0 0 0 0 0 0.7778 2.3622 -0.0484 C 0 0 0 0 0 0 1.5493 1.8691 -1.1186 C 0 0 0 0 0 0 2.0084 0.5386 -1.1257 C 0 0 0 0 0 0 1.7121 -0.3201 -0.0444 C 0 0 0 0 0 0 0.9203 0.1586 1.0187 C 0 0 0 0 0 0 0.4629 1.4909 1.0238 C 0 0 0 0 0 0 2.1034 -1.6858 -0.0336 N 0 0 0 0 0 0 3.3372 -2.2173 -0.2398 C 0 0 0 0 0 0 4.7674 -1.3765 -0.4444 S 0 0 0 0 0 0 3.2345 -3.5700 -0.2225 N 0 0 0 0 0 0 4.3624 -4.4863 -0.3743 C 0 0 0 0 0 0 3.8766 -5.9409 -0.4072 C 0 0 0 0 0 0 5.0229 -6.9217 -0.5789 C 0 0 0 0 0 0 5.6102 -7.5196 0.5535 C 0 0 0 0 0 0 6.6588 -8.4401 0.3729 C 0 0 0 0 0 0 7.2668 -9.0577 1.4857 C 0 0 0 0 0 0 8.3136 -9.9785 1.2923 C 0 0 0 0 0 0 8.7535 -10.2809 -0.0110 C 0 0 0 0 0 0 8.1370 -9.6590 -1.1159 C 0 0 0 0 0 0 7.0878 -8.7335 -0.9472 C 0 0 0 0 0 0 6.5220 -8.1536 -2.0247 N 0 0 0 0 0 0 4.5364 -5.9067 -2.7697 H 0 0 0 0 0 0 5.5256 -7.2725 -1.8497 C 0 0 0 0 0 0 5.0031 -6.6998 -2.9657 O 0 0 0 0 0 0 9.8786 -11.2726 -0.2247 C 0 0 0 0 0 0 -1.2211 6.1564 1.4568 H 0 0 0 0 0 0 0.2681 6.2543 0.5177 H 0 0 0 0 0 0 -1.2391 5.7874 -0.2676 H 0 0 0 0 0 0 -1.2998 3.6818 1.0942 H 0 0 0 0 0 0 0.2132 4.1510 1.8828 H 0 0 0 0 0 0 1.7921 2.5215 -1.9444 H 0 0 0 0 0 0 2.5922 0.1867 -1.9641 H 0 0 0 0 0 0 0.6678 -0.4873 1.8465 H 0 0 0 0 0 0 -0.1297 1.8205 1.8628 H 0 0 0 0 0 0 1.3789 -2.3211 0.2543 H 0 0 0 0 0 0 2.3256 -3.9856 -0.1005 H 0 0 0 0 0 0 4.9051 -4.2498 -1.2914 H 0 0 0 0 0 0 5.0594 -4.3417 0.4534 H 0 0 0 0 0 0 3.3492 -6.1770 0.5183 H 0 0 0 0 0 0 3.1517 -6.0892 -1.2091 H 0 0 0 0 0 0 5.2621 -7.2788 1.5465 H 0 0 0 0 0 0 6.9362 -8.8302 2.4882 H 0 0 0 0 0 0 8.7776 -10.4514 2.1477 H 0 0 0 0 0 0 8.4597 -9.8803 -2.1215 H 0 0 0 0 0 0 9.4775 -12.2813 -0.3252 H 0 0 0 0 0 0 10.4417 -11.0353 -1.1278 H 0 0 0 0 0 0 10.5737 -11.2611 0.6154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04033709 > -39.3715 > 7.74846e-05 > 1 > ZINC04033709-5131 $$$$ ZINC04033721 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.9209 1.7896 -0.8872 C 0 0 0 0 0 0 1.1398 2.1534 0.2418 O 0 0 0 0 0 0 0.7340 3.4648 0.3575 C 0 0 0 0 0 0 1.0594 4.4860 -0.5724 C 0 0 0 0 0 0 0.6019 5.8049 -0.3766 C 0 0 0 0 0 0 -0.1840 6.1140 0.7490 C 0 0 0 0 0 0 -0.6959 7.4584 1.0175 C 0 0 0 0 0 0 -1.4561 7.7354 2.1009 C 0 0 0 0 0 0 -1.7870 6.6767 3.0707 C 0 0 0 0 0 0 -2.4568 6.8536 4.0843 O 0 0 0 0 0 0 -1.3044 5.4493 2.7980 N 0 0 0 0 0 0 -1.5362 4.7249 3.4578 H 0 0 0 0 0 0 -0.5113 5.1075 1.6748 C 0 0 0 0 0 0 -0.0545 3.7891 1.4810 C 0 0 0 0 0 0 -1.9727 9.1411 2.3661 C 0 0 0 0 0 0 -3.4037 9.3301 1.8434 C 0 0 0 0 0 0 -3.8914 10.6739 2.1462 N 0 0 0 0 0 0 -5.0095 11.2308 1.6171 C 0 0 0 0 0 0 -6.0063 10.4866 0.4986 S 0 0 0 0 0 0 -5.1398 12.4826 2.1272 N 0 0 0 0 0 0 -6.1499 13.4589 1.9073 C 0 0 0 0 0 0 -7.5315 13.1590 1.9376 C 0 0 0 0 0 0 -8.4979 14.1668 1.7581 C 0 0 0 0 0 0 -8.0629 15.4994 1.5645 C 0 0 0 0 0 0 -6.6897 15.8099 1.5669 C 0 0 0 0 0 0 -5.7199 14.7943 1.7499 C 0 0 0 0 0 0 -4.3593 15.0273 1.7933 O 0 0 0 0 0 0 -3.8959 16.3443 1.5327 C 0 0 0 0 0 0 -9.8198 13.7801 1.7933 O 0 0 0 0 0 0 -10.8146 14.7631 1.5494 C 0 0 0 0 0 0 2.1524 0.7257 -0.8365 H 0 0 0 0 0 0 2.8671 2.3318 -0.9088 H 0 0 0 0 0 0 1.3812 1.9650 -1.8189 H 0 0 0 0 0 0 1.6593 4.2836 -1.4463 H 0 0 0 0 0 0 0.8550 6.5731 -1.0924 H 0 0 0 0 0 0 -0.4508 8.2360 0.3096 H 0 0 0 0 0 0 -0.3037 3.0129 2.1894 H 0 0 0 0 0 0 -1.9251 9.3450 3.4373 H 0 0 0 0 0 0 -1.3074 9.8611 1.8881 H 0 0 0 0 0 0 -3.4203 9.1550 0.7662 H 0 0 0 0 0 0 -4.0756 8.5999 2.2984 H 0 0 0 0 0 0 -3.3791 11.1901 2.8423 H 0 0 0 0 0 0 -4.3320 12.8621 2.5929 H 0 0 0 0 0 0 -7.8670 12.1455 2.1007 H 0 0 0 0 0 0 -8.7651 16.3065 1.4241 H 0 0 0 0 0 0 -6.4077 16.8422 1.4328 H 0 0 0 0 0 0 -4.2073 16.6892 0.5457 H 0 0 0 0 0 0 -4.2463 17.0472 2.2897 H 0 0 0 0 0 0 -2.8062 16.3533 1.5552 H 0 0 0 0 0 0 -10.6952 15.2156 0.5641 H 0 0 0 0 0 0 -11.7979 14.2938 1.5791 H 0 0 0 0 0 0 -10.7988 15.5433 2.3114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04033721 > 3.62221 > 5.87853e-05 > 1 > ZINC04033721-5132 $$$$ ZINC04033721 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0891 1.8970 -0.8175 C 0 0 0 0 0 0 1.1685 2.1998 0.2201 O 0 0 0 0 0 0 0.7717 3.5092 0.3779 C 0 0 0 0 0 0 1.2317 4.5839 -0.4204 C 0 0 0 0 0 0 0.7685 5.8917 -0.1831 C 0 0 0 0 0 0 -0.1565 6.1335 0.8523 C 0 0 0 0 0 0 -0.6246 7.4371 1.1002 C 0 0 0 0 0 0 -1.5480 7.6444 2.1434 C 0 0 0 0 0 0 -1.9691 6.5235 2.8893 C 0 0 0 0 0 0 -2.8785 6.6767 3.8873 O 0 0 0 0 0 0 -1.5194 5.2809 2.6574 N 0 0 0 0 0 0 -3.3569 7.4832 3.8089 H 0 0 0 0 0 0 -0.6317 5.0718 1.6635 C 0 0 0 0 0 0 -0.1519 3.7734 1.4061 C 0 0 0 0 0 0 -2.0508 9.0462 2.4403 C 0 0 0 0 0 0 -3.3691 9.3505 1.7178 C 0 0 0 0 0 0 -3.8315 10.6988 2.0374 N 0 0 0 0 0 0 -4.9950 11.2377 1.5950 C 0 0 0 0 0 0 -6.0918 10.4447 0.6136 S 0 0 0 0 0 0 -5.0763 12.5125 2.0562 N 0 0 0 0 0 0 -6.1053 13.4797 1.8904 C 0 0 0 0 0 0 -7.4771 13.1852 2.0658 C 0 0 0 0 0 0 -8.4577 14.1866 1.9343 C 0 0 0 0 0 0 -8.0454 15.5080 1.6405 C 0 0 0 0 0 0 -6.6787 15.8146 1.4979 C 0 0 0 0 0 0 -5.6944 14.8055 1.6330 C 0 0 0 0 0 0 -4.3361 15.0361 1.5363 O 0 0 0 0 0 0 -3.9021 16.3377 1.1690 C 0 0 0 0 0 0 -9.7694 13.8052 2.1131 O 0 0 0 0 0 0 -10.7851 14.7775 1.9165 C 0 0 0 0 0 0 2.2952 0.8268 -0.8140 H 0 0 0 0 0 0 3.0375 2.4159 -0.6723 H 0 0 0 0 0 0 1.6826 2.1512 -1.7973 H 0 0 0 0 0 0 1.9399 4.4296 -1.2211 H 0 0 0 0 0 0 1.1262 6.7032 -0.7989 H 0 0 0 0 0 0 -0.2786 8.2648 0.4996 H 0 0 0 0 0 0 -0.5098 2.9619 2.0194 H 0 0 0 0 0 0 -2.1628 9.1697 3.5186 H 0 0 0 0 0 0 -1.2874 9.7641 2.1366 H 0 0 0 0 0 0 -3.2342 9.2608 0.6381 H 0 0 0 0 0 0 -4.1331 8.6256 2.0042 H 0 0 0 0 0 0 -3.2377 11.2570 2.6288 H 0 0 0 0 0 0 -4.2280 12.9157 2.4185 H 0 0 0 0 0 0 -7.7950 12.1812 2.3051 H 0 0 0 0 0 0 -8.7592 16.3098 1.5317 H 0 0 0 0 0 0 -6.4126 16.8392 1.2914 H 0 0 0 0 0 0 -4.3080 16.6359 0.2012 H 0 0 0 0 0 0 -4.1788 17.0774 1.9214 H 0 0 0 0 0 0 -2.8154 16.3447 1.0855 H 0 0 0 0 0 0 -10.7589 15.1828 0.9041 H 0 0 0 0 0 0 -11.7602 14.3120 2.0596 H 0 0 0 0 0 0 -10.7006 15.5928 2.6361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 36 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04033721 > -41.8606 > 9.05011e-05 > 1 > ZINC04033721-5133 $$$$ ZINC04033937 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.6880 1.8166 -2.0244 C 0 0 0 0 0 0 -3.9737 2.6056 -0.7327 C 0 0 1 0 0 0 -3.6001 3.6222 -0.8565 H 0 0 0 0 0 0 -5.4855 2.7791 -0.5149 C 0 0 0 0 0 0 -6.1956 3.1360 -1.4528 O 0 0 0 0 0 0 -5.9467 2.5313 0.7183 N 0 0 0 0 0 0 -7.2694 2.6052 1.1988 C 0 0 0 0 0 0 -7.4696 2.3053 2.4846 N 0 0 0 0 0 0 -8.8074 2.4149 2.8369 N 0 0 0 0 0 0 -9.5835 2.7760 1.8028 C 0 0 0 0 0 0 -8.7114 3.0638 0.2969 S 0 0 0 0 0 0 -11.0261 2.9946 1.8941 C 0 0 0 0 0 0 -11.5179 3.7477 2.9828 C 0 0 0 0 0 0 -12.8948 4.0007 3.1167 C 0 0 0 0 0 0 -13.7914 3.4952 2.1600 C 0 0 0 0 0 0 -13.3130 2.7333 1.0773 C 0 0 0 0 0 0 -11.9263 2.4686 0.9311 C 0 0 0 0 0 0 -11.4120 1.7030 -0.0957 O 0 0 0 0 0 0 -12.2963 1.2155 -1.0941 C 0 0 0 0 0 0 -3.1137 1.8455 0.6982 S 0 0 0 0 0 0 -1.4660 2.3966 0.4286 C 0 0 0 0 0 0 -0.4583 1.8176 1.0970 N 0 0 0 0 0 0 -0.5814 1.0662 1.7538 H 0 0 0 0 0 0 0.7093 2.4442 0.7028 C 0 0 0 0 0 0 2.0671 2.2909 1.0345 C 0 0 0 0 0 0 3.0163 3.1310 0.4181 C 0 0 0 0 0 0 2.6019 4.1063 -0.5143 C 0 0 0 0 0 0 1.2354 4.2507 -0.8390 C 0 0 0 0 0 0 0.2673 3.4219 -0.2357 C 0 0 0 0 0 0 -1.1071 3.3795 -0.3939 N 0 0 0 0 0 0 -4.0532 0.7920 -1.9516 H 0 0 0 0 0 0 -4.1679 2.2791 -2.8881 H 0 0 0 0 0 0 -2.6198 1.7780 -2.2361 H 0 0 0 0 0 0 -5.2540 2.2368 1.3897 H 0 0 0 0 0 0 -10.8289 4.1364 3.7193 H 0 0 0 0 0 0 -13.2605 4.5805 3.9522 H 0 0 0 0 0 0 -14.8503 3.6861 2.2594 H 0 0 0 0 0 0 -14.0382 2.3558 0.3734 H 0 0 0 0 0 0 -11.7245 0.6636 -1.8400 H 0 0 0 0 0 0 -13.0345 0.5314 -0.6735 H 0 0 0 0 0 0 -12.8068 2.0308 -1.6085 H 0 0 0 0 0 0 2.3832 1.5450 1.7480 H 0 0 0 0 0 0 4.0666 3.0301 0.6591 H 0 0 0 0 0 0 3.3359 4.7477 -0.9833 H 0 0 0 0 0 0 0.9155 4.9956 -1.5510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC04033937 > 2_S_20_4_1_3 > -27.9558 > 7.62104e-05 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC04033937-5134 $$$$ ZINC04033937 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.2955 4.2994 -3.2450 C 0 0 0 0 0 0 -3.9875 4.8534 -1.9875 C 0 0 1 0 0 0 -4.6315 5.6746 -2.3057 H 0 0 0 0 0 0 -4.8606 3.7952 -1.3042 C 0 0 0 0 0 0 -4.4067 2.6554 -1.1812 O 0 0 0 0 0 0 -6.0617 4.1867 -0.8546 N 0 0 0 0 0 0 -6.9437 3.4527 -0.0259 C 0 0 0 0 0 0 -6.5146 2.5097 0.8215 N 0 0 0 0 0 0 -7.5573 1.9687 1.5582 N 0 0 0 0 0 0 -8.7433 2.5164 1.2496 C 0 0 0 0 0 0 -8.6570 3.8143 0.0550 S 0 0 0 0 0 0 -10.0096 2.1542 1.8838 C 0 0 0 0 0 0 -10.0323 2.0006 3.2876 C 0 0 0 0 0 0 -11.2239 1.6624 3.9532 C 0 0 0 0 0 0 -12.4035 1.4708 3.2141 C 0 0 0 0 0 0 -12.3895 1.6095 1.8136 C 0 0 0 0 0 0 -11.1935 1.9474 1.1281 C 0 0 0 0 0 0 -11.1237 2.0690 -0.2455 O 0 0 0 0 0 0 -12.2901 1.8042 -1.0127 C 0 0 0 0 0 0 -2.7681 5.5644 -0.8286 S 0 0 0 0 0 0 -1.7692 4.2841 -0.1213 C 0 0 0 0 0 0 -2.0421 2.9564 -0.0501 N 0 0 0 0 0 0 -2.9131 2.5523 -0.4184 H 0 0 0 0 0 0 -1.0088 2.2954 0.6029 C 0 0 0 0 0 0 -0.8275 0.9537 0.9224 C 0 0 0 0 0 0 0.3639 0.6233 1.6041 C 0 0 0 0 0 0 1.3167 1.6086 1.9407 C 0 0 0 0 0 0 1.1198 2.9684 1.6124 C 0 0 0 0 0 0 -0.0591 3.2822 0.9411 C 0 0 0 0 0 0 -2.5795 3.5120 -3.0081 H 0 0 0 0 0 0 -4.0233 3.8789 -3.9411 H 0 0 0 0 0 0 -2.7592 5.0869 -3.7754 H 0 0 0 0 0 0 -6.3861 5.1020 -1.1236 H 0 0 0 0 0 0 -9.1266 2.1454 3.8593 H 0 0 0 0 0 0 -11.2327 1.5487 5.0281 H 0 0 0 0 0 0 -13.3215 1.2099 3.7215 H 0 0 0 0 0 0 -13.3174 1.4438 1.2882 H 0 0 0 0 0 0 -12.0583 1.9217 -2.0711 H 0 0 0 0 0 0 -12.6422 0.7821 -0.8655 H 0 0 0 0 0 0 -13.0929 2.5028 -0.7731 H 0 0 0 0 0 0 -1.5541 0.1909 0.6723 H 0 0 0 0 0 0 0.5517 -0.4087 1.8772 H 0 0 0 0 0 0 2.2173 1.3108 2.4651 H 0 0 0 0 0 0 1.8605 3.7095 1.8816 H 0 0 0 0 0 0 -0.5684 4.4954 0.4796 N 0 3 0 0 0 0 -0.1435 5.4094 0.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04033937 > 2_S_20_4_1_3 > -2.46225 > 0.000100547 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC04033937-5135 $$$$ ZINC04034898 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -11.8083 11.3549 -1.1427 C 0 0 0 0 0 0 -10.6350 11.9618 -0.3642 C 0 0 0 0 0 0 -9.3135 11.4546 -0.8344 C 0 0 0 0 0 0 -8.6425 12.0245 -1.8408 N 0 0 0 0 0 0 -7.4544 11.3647 -2.1227 N 0 0 0 0 0 0 -7.2709 10.3025 -1.3295 C 0 0 0 0 0 0 -8.5510 10.0187 -0.1611 S 0 0 0 0 0 0 -6.1514 9.4405 -1.3991 N 0 0 0 0 0 0 -5.0625 9.5068 -2.1820 C 0 0 0 0 0 0 -4.8446 10.3832 -3.0128 O 0 0 0 0 0 0 -4.0349 8.3889 -2.0047 C 0 0 0 0 0 0 -4.2707 7.3658 -0.5075 S 0 0 0 0 0 0 -2.8796 6.2928 -0.6814 C 0 0 0 0 0 0 -2.1154 6.2227 -1.7698 N 0 0 0 0 0 0 -1.1569 5.2808 -1.4837 N 0 0 0 0 0 0 -1.4142 4.8510 -0.2441 C 0 0 0 0 0 0 -2.4959 5.4523 0.2995 N 0 0 0 0 0 0 -3.0976 5.2454 1.6069 C 0 0 0 0 0 0 -0.5883 3.8470 0.4355 C 0 0 0 0 0 0 -0.1659 3.7520 1.7381 C 0 0 0 0 0 0 0.5830 2.5956 1.8842 N 0 0 0 0 0 0 1.0161 2.3096 2.7503 H 0 0 0 0 0 0 0.6630 1.9135 0.6872 C 0 0 0 0 0 0 -0.0741 2.6894 -0.2578 C 0 0 0 0 0 0 -0.1431 2.1869 -1.5809 C 0 0 0 0 0 0 0.4878 0.9787 -1.9428 C 0 0 0 0 0 0 1.2071 0.2382 -0.9862 C 0 0 0 0 0 0 1.2956 0.7079 0.3369 C 0 0 0 0 0 0 -11.7312 11.5881 -2.2056 H 0 0 0 0 0 0 -11.8310 10.2698 -1.0399 H 0 0 0 0 0 0 -12.7600 11.7464 -0.7835 H 0 0 0 0 0 0 -10.7356 11.7424 0.6988 H 0 0 0 0 0 0 -10.6453 13.0482 -0.4615 H 0 0 0 0 0 0 -6.1530 8.6633 -0.7576 H 0 0 0 0 0 0 -3.0413 8.8385 -1.9777 H 0 0 0 0 0 0 -4.0715 7.7525 -2.8896 H 0 0 0 0 0 0 -2.6374 5.9171 2.3313 H 0 0 0 0 0 0 -4.1692 5.4403 1.5690 H 0 0 0 0 0 0 -2.9560 4.2133 1.9275 H 0 0 0 0 0 0 -0.3356 4.4248 2.5669 H 0 0 0 0 0 0 -0.6840 2.7486 -2.3289 H 0 0 0 0 0 0 0.4220 0.6228 -2.9619 H 0 0 0 0 0 0 1.6910 -0.6863 -1.2697 H 0 0 0 0 0 0 1.8474 0.1436 1.0728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04034898 > -20.5374 > 8.37994e-05 > 1 > ZINC04034898-5136 $$$$ ZINC04035740 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.5755 5.6816 11.0318 C 0 0 0 0 0 0 -2.9022 4.4326 11.0035 O 0 0 0 0 0 0 -2.3579 4.0027 9.8110 C 0 0 0 0 0 0 -2.4349 4.7404 8.6040 C 0 0 0 0 0 0 -1.8579 4.2430 7.4212 C 0 0 0 0 0 0 -1.1956 2.9977 7.4233 C 0 0 0 0 0 0 -1.1127 2.2621 8.6261 C 0 0 0 0 0 0 -1.6911 2.7558 9.8222 C 0 0 0 0 0 0 -1.6453 2.0826 11.0259 O 0 0 0 0 0 0 -0.9686 0.8359 11.0821 C 0 0 0 0 0 0 -0.5829 2.4715 6.1764 C 0 0 0 0 0 0 0.1647 1.4481 6.1250 N 0 0 0 0 0 0 0.5392 1.2004 4.7818 O 0 0 0 0 0 0 -0.3973 1.8793 3.9486 C 0 0 1 0 0 0 -1.2489 1.2230 3.7594 H 0 0 0 0 0 0 -0.8036 3.0496 4.8195 C 0 0 0 0 0 0 0.2398 2.2921 2.6180 C 0 0 0 0 0 0 -0.3254 3.1229 1.9089 O 0 0 0 0 0 0 1.4059 1.6991 2.3280 N 0 0 0 0 0 0 2.2616 1.8304 1.2039 C 0 0 0 0 0 0 1.9891 2.6352 0.0711 C 0 0 0 0 0 0 2.9110 2.6918 -0.9917 C 0 0 0 0 0 0 4.1047 1.9487 -0.9336 C 0 0 0 0 0 0 4.3806 1.1445 0.1883 C 0 0 0 0 0 0 3.4597 1.0861 1.2529 C 0 0 0 0 0 0 3.7189 0.3058 2.3443 O 0 0 0 0 0 0 2.5459 3.7736 -2.5131 Br 0 0 0 0 0 0 -4.4377 5.6854 10.3637 H 0 0 0 0 0 0 -3.9411 5.8686 12.0414 H 0 0 0 0 0 0 -2.9066 6.5015 10.7671 H 0 0 0 0 0 0 -2.9323 5.6967 8.5594 H 0 0 0 0 0 0 -1.9287 4.8340 6.5198 H 0 0 0 0 0 0 -0.5996 1.3126 8.6137 H 0 0 0 0 0 0 -1.0184 0.4467 12.0989 H 0 0 0 0 0 0 -1.4334 0.0997 10.4250 H 0 0 0 0 0 0 0.0854 0.9416 10.8216 H 0 0 0 0 0 0 -0.1649 3.9229 4.6804 H 0 0 0 0 0 0 -1.8449 3.3281 4.6601 H 0 0 0 0 0 0 1.7521 1.0705 3.0452 H 0 0 0 0 0 0 1.0846 3.2170 -0.0105 H 0 0 0 0 0 0 4.8062 1.9979 -1.7534 H 0 0 0 0 0 0 5.2995 0.5782 0.2192 H 0 0 0 0 0 0 4.5474 -0.1469 2.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC04035740 > 14_S_13_17_16_15 > 1.91901 > 7.65302e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC04035740-5137 $$$$ ZINC04036382 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4078 1.2499 -0.9020 C 0 0 0 0 0 0 -1.0120 1.8722 0.3611 C 0 0 0 0 0 0 -2.2754 1.2035 0.7913 C 0 0 0 0 0 0 -2.4418 0.2936 1.8054 C 0 0 0 0 0 0 -3.7910 -0.1498 1.9442 C 0 0 0 0 0 0 -4.6348 0.4282 1.0343 C 0 0 0 0 0 0 -3.7888 1.5256 -0.0222 S 0 0 0 0 0 0 -6.3861 0.1464 0.8935 S 0 0 0 0 0 0 -6.8366 0.6226 -0.4219 O 0 0 0 0 0 0 -6.6468 -1.2243 1.3556 O 0 0 0 0 0 0 -7.1409 1.1532 2.0672 N 0 0 0 0 0 0 -6.9175 2.4497 2.3456 C 0 0 0 0 0 0 -6.5420 3.3572 1.3331 C 0 0 0 0 0 0 -6.3052 4.7099 1.6383 C 0 0 0 0 0 0 -6.4479 5.1874 2.9591 C 0 0 0 0 0 0 -6.8364 4.2776 3.9695 C 0 0 0 0 0 0 -7.0739 2.9184 3.6716 C 0 0 0 0 0 0 -7.4860 1.9751 4.7899 C 0 0 0 0 0 0 -6.1937 6.6029 3.2527 C 0 0 0 0 0 0 -5.6511 7.4585 2.3707 N 0 0 0 0 0 0 -5.5418 8.7217 2.9395 C 0 0 0 0 0 0 -5.0276 9.8994 2.3562 C 0 0 0 0 0 0 -5.0048 11.0910 3.1113 C 0 0 0 0 0 0 -5.4980 11.0733 4.4335 C 0 0 0 0 0 0 -6.0014 9.9776 5.0443 N 0 0 0 0 0 0 -6.0068 8.8436 4.2799 C 0 0 0 0 0 0 -6.6090 7.2909 4.8396 S 0 0 0 0 0 0 -0.1729 0.1965 -0.7472 H 0 0 0 0 0 0 0.5132 1.7592 -1.1858 H 0 0 0 0 0 0 -1.0981 1.3177 -1.7435 H 0 0 0 0 0 0 -0.2816 1.8316 1.1700 H 0 0 0 0 0 0 -1.2062 2.9310 0.1853 H 0 0 0 0 0 0 -1.6495 -0.0675 2.4454 H 0 0 0 0 0 0 -4.1024 -0.8671 2.6891 H 0 0 0 0 0 0 -7.5827 0.6174 2.7932 H 0 0 0 0 0 0 -6.4379 3.0327 0.3081 H 0 0 0 0 0 0 -6.0163 5.3845 0.8452 H 0 0 0 0 0 0 -6.9518 4.6134 4.9886 H 0 0 0 0 0 0 -6.7740 1.1539 4.8784 H 0 0 0 0 0 0 -7.5241 2.4874 5.7516 H 0 0 0 0 0 0 -8.4754 1.5613 4.5932 H 0 0 0 0 0 0 -4.6593 9.8745 1.3419 H 0 0 0 0 0 0 -4.6164 12.0058 2.6866 H 0 0 0 0 0 0 -5.4885 11.9774 5.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC04036382 > -11.7342 > 9.57155e-05 > 1 > ZINC04036382-5138 $$$$ ZINC04038249 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.7296 3.5670 1.3314 C 0 0 0 0 0 0 4.4106 3.0606 1.7132 N 0 0 0 0 0 0 3.4539 2.7696 0.7041 C 0 0 0 0 0 0 2.2389 2.3002 1.0761 C 0 0 0 0 0 0 1.8753 2.0954 2.4773 C 0 0 0 0 0 0 0.7674 1.7048 2.8372 O 0 0 0 0 0 0 2.8669 2.3932 3.3374 N 0 0 0 0 0 0 2.6710 2.2630 4.3151 H 0 0 0 0 0 0 4.1068 2.8590 3.0336 C 0 0 0 0 0 0 4.9066 3.0860 3.9393 O 0 0 0 0 0 0 1.4996 2.0780 -0.0832 N 0 0 0 0 0 0 2.3412 2.4539 -1.0770 C 0 0 0 0 0 0 3.5382 2.8823 -0.6788 N 0 0 0 0 0 0 1.9648 2.3808 -2.4081 N 0 0 0 0 0 0 2.7029 2.7128 -3.6112 C 0 0 0 0 0 0 1.9242 2.3438 -4.8796 C 0 0 0 0 0 0 2.7016 2.6898 -6.1579 C 0 0 0 0 0 0 1.9503 2.3397 -7.3466 N 0 0 0 0 0 0 1.7652 1.0677 -7.8745 C 0 0 0 0 0 0 0.9876 1.2169 -9.0003 C 0 0 0 0 0 0 0.6869 2.5641 -9.1809 N 0 0 0 0 0 0 1.2921 3.1697 -8.1685 C 0 0 0 0 0 0 0.1454 1.5467 -0.1900 C 0 0 0 0 0 0 0.1340 0.0279 -0.1009 C 0 0 0 0 0 0 0.7843 -0.7538 -1.0818 C 0 0 0 0 0 0 0.7698 -2.1597 -0.9919 C 0 0 0 0 0 0 0.1061 -2.7922 0.0756 C 0 0 0 0 0 0 -0.5429 -2.0185 1.0552 C 0 0 0 0 0 0 -0.5301 -0.6126 0.9675 C 0 0 0 0 0 0 0.0938 -4.1427 0.1601 F 0 0 0 0 0 0 5.9273 4.5234 1.8172 H 0 0 0 0 0 0 6.5074 2.8655 1.6354 H 0 0 0 0 0 0 5.8219 3.7187 0.2559 H 0 0 0 0 0 0 1.0293 2.0449 -2.5728 H 0 0 0 0 0 0 2.9284 3.7803 -3.5970 H 0 0 0 0 0 0 3.6607 2.1903 -3.5861 H 0 0 0 0 0 0 1.6981 1.2764 -4.8737 H 0 0 0 0 0 0 0.9667 2.8667 -4.8902 H 0 0 0 0 0 0 2.9321 3.7559 -6.1886 H 0 0 0 0 0 0 3.6543 2.1592 -6.1842 H 0 0 0 0 0 0 2.1878 0.1819 -7.4238 H 0 0 0 0 0 0 0.6249 0.4664 -9.6885 H 0 0 0 0 0 0 1.2511 4.2395 -8.0206 H 0 0 0 0 0 0 -0.3021 1.8582 -1.1334 H 0 0 0 0 0 0 -0.4742 1.9874 0.5915 H 0 0 0 0 0 0 1.3064 -0.2854 -1.9029 H 0 0 0 0 0 0 1.2698 -2.7589 -1.7384 H 0 0 0 0 0 0 -1.0476 -2.5076 1.8753 H 0 0 0 0 0 0 -1.0246 -0.0296 1.7321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04038249 > -38.4665 > 5.99815e-05 > 1 > ZINC04038249-5139 $$$$ ZINC04038249 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.7241 3.5389 1.2721 C 0 0 0 0 0 0 4.4031 3.0414 1.6715 N 0 0 0 0 0 0 3.4053 2.7535 0.7025 C 0 0 0 0 0 0 2.1911 2.2947 1.0691 C 0 0 0 0 0 0 1.8812 2.0977 2.5174 C 0 0 0 0 0 0 0.7828 1.7215 2.9074 O 0 0 0 0 0 0 2.9059 2.3867 3.3392 N 0 0 0 0 0 0 2.7396 2.2578 4.3264 H 0 0 0 0 0 0 4.1367 2.8401 2.9994 C 0 0 0 0 0 0 4.9696 3.0600 3.8673 O 0 0 0 0 0 0 1.4453 2.0826 -0.0637 N 0 0 0 0 0 0 2.2129 2.4327 -1.1183 C 0 0 0 0 0 0 1.8383 2.3667 -2.4025 N 0 0 0 0 0 0 2.6392 2.6907 -3.5761 C 0 0 0 0 0 0 1.8832 2.3686 -4.8799 C 0 0 0 0 0 0 2.6973 2.6961 -6.1471 C 0 0 0 0 0 0 1.9800 2.3510 -7.3858 N 0 0 0 0 0 0 1.7915 1.0952 -7.9113 C 0 0 0 0 0 0 1.0874 1.2558 -9.0788 C 0 0 0 0 0 0 1.4213 3.2686 -8.1922 C 0 0 0 0 0 0 0.0786 1.5349 -0.1553 C 0 0 0 0 0 0 0.1029 0.0191 -0.0612 C 0 0 0 0 0 0 0.6902 -0.7546 -1.0871 C 0 0 0 0 0 0 0.7181 -2.1596 -0.9866 C 0 0 0 0 0 0 0.1586 -2.7991 0.1347 C 0 0 0 0 0 0 -0.4324 -2.0338 1.1564 C 0 0 0 0 0 0 -0.4619 -0.6287 1.0588 C 0 0 0 0 0 0 0.1930 -4.1472 0.2282 F 0 0 0 0 0 0 5.9394 4.4914 1.7616 H 0 0 0 0 0 0 6.5037 2.8355 1.5728 H 0 0 0 0 0 0 5.8184 3.6960 0.1987 H 0 0 0 0 0 0 0.8973 2.0530 -2.6124 H 0 0 0 0 0 0 2.9005 3.7506 -3.5507 H 0 0 0 0 0 0 3.5734 2.1266 -3.5430 H 0 0 0 0 0 0 1.6150 1.3105 -4.8894 H 0 0 0 0 0 0 0.9442 2.9247 -4.9053 H 0 0 0 0 0 0 2.9544 3.7566 -6.1761 H 0 0 0 0 0 0 3.6394 2.1447 -6.1498 H 0 0 0 0 0 0 2.1648 0.1940 -7.4381 H 0 0 0 0 0 0 0.7354 0.5271 -9.8015 H 0 0 0 0 0 0 1.4145 4.3380 -8.0478 H 0 0 0 0 0 0 -0.3880 1.8449 -1.0907 H 0 0 0 0 0 0 -0.5269 1.9660 0.6439 H 0 0 0 0 0 0 1.1219 -0.2856 -1.9571 H 0 0 0 0 0 0 1.1647 -2.7597 -1.7659 H 0 0 0 0 0 0 -0.8645 -2.5311 2.0133 H 0 0 0 0 0 0 -0.9225 -0.0581 1.8539 H 0 0 0 0 0 0 3.4146 2.8428 -0.6656 N 0 3 0 0 0 0 4.1830 3.1534 -1.2436 H 0 0 0 0 0 0 0.8768 2.6034 -9.2208 N 0 3 0 0 0 0 0.3864 3.0342 -10.0007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 41 1 0 0 0 20 50 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC04038249 > 54.9967 > 0.00010692 > 1 > ZINC04038249-5140 $$$$ ZINC04038249 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.6962 3.5540 1.2273 C 0 0 0 0 0 0 4.3739 3.0677 1.6352 N 0 0 0 0 0 0 3.3828 2.7502 0.6688 C 0 0 0 0 0 0 2.1660 2.3002 1.0397 C 0 0 0 0 0 0 1.8462 2.1468 2.4903 C 0 0 0 0 0 0 0.7460 1.7835 2.8885 O 0 0 0 0 0 0 2.8656 2.4604 3.3101 N 0 0 0 0 0 0 2.6913 2.3602 4.2985 H 0 0 0 0 0 0 4.0984 2.9044 2.9657 C 0 0 0 0 0 0 4.9247 3.1496 3.8342 O 0 0 0 0 0 0 1.4294 2.0532 -0.0915 N 0 0 0 0 0 0 2.2056 2.3765 -1.1480 C 0 0 0 0 0 0 1.8543 2.2824 -2.4323 N 0 0 0 0 0 0 2.6857 2.5917 -3.5865 C 0 0 0 0 0 0 1.9337 2.3272 -4.8972 C 0 0 0 0 0 0 2.7778 2.6471 -6.1408 C 0 0 0 0 0 0 2.0323 2.4018 -7.3585 N 0 0 0 0 0 0 1.7901 1.1716 -7.9585 C 0 0 0 0 0 0 1.0382 1.4225 -9.0841 C 0 0 0 0 0 0 0.8091 2.7911 -9.1906 N 0 0 0 0 0 0 1.4309 3.3089 -8.1421 C 0 0 0 0 0 0 0.0658 1.4988 -0.1851 C 0 0 0 0 0 0 0.0958 -0.0136 -0.0486 C 0 0 0 0 0 0 0.6626 -0.8125 -1.0665 C 0 0 0 0 0 0 0.6989 -2.2142 -0.9290 C 0 0 0 0 0 0 0.1683 -2.8250 0.2220 C 0 0 0 0 0 0 -0.4040 -2.0343 1.2351 C 0 0 0 0 0 0 -0.4427 -0.6326 1.1002 C 0 0 0 0 0 0 0.2121 -4.1700 0.3547 F 0 0 0 0 0 0 5.9114 4.5181 1.6933 H 0 0 0 0 0 0 6.4741 2.8568 1.5458 H 0 0 0 0 0 0 5.7925 3.6851 0.1503 H 0 0 0 0 0 0 0.9230 1.9608 -2.6736 H 0 0 0 0 0 0 2.9918 3.6387 -3.5453 H 0 0 0 0 0 0 3.5927 1.9849 -3.5570 H 0 0 0 0 0 0 1.6202 1.2825 -4.9407 H 0 0 0 0 0 0 1.0206 2.9246 -4.9278 H 0 0 0 0 0 0 3.0977 3.6902 -6.1328 H 0 0 0 0 0 0 3.6818 2.0371 -6.1644 H 0 0 0 0 0 0 2.1580 0.2384 -7.5587 H 0 0 0 0 0 0 0.6479 0.7318 -9.8187 H 0 0 0 0 0 0 1.4411 4.3702 -7.9385 H 0 0 0 0 0 0 -0.3878 1.7802 -1.1363 H 0 0 0 0 0 0 -0.5518 1.9499 0.5933 H 0 0 0 0 0 0 1.0695 -0.3649 -1.9605 H 0 0 0 0 0 0 1.1289 -2.8307 -1.7052 H 0 0 0 0 0 0 -0.8161 -2.5098 2.1136 H 0 0 0 0 0 0 -0.8910 -0.0417 1.8869 H 0 0 0 0 0 0 3.4022 2.8004 -0.6996 N 0 3 0 0 0 0 4.1690 3.0932 -1.2893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04038249 > -14.7908 > 0.000111281 > 1 > ZINC04038249-5141 $$$$ ZINC04038249 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.8771 3.2524 -0.3569 C 0 0 0 0 0 0 4.8960 2.6810 0.5669 N 0 0 0 0 0 0 3.5455 2.5347 0.1527 C 0 0 0 0 0 0 2.6468 2.0067 1.0202 C 0 0 0 0 0 0 3.0287 1.5907 2.3724 C 0 0 0 0 0 0 2.2380 1.1131 3.1797 O 0 0 0 0 0 0 4.3336 1.7737 2.6450 N 0 0 0 0 0 0 4.6459 1.4998 3.5619 H 0 0 0 0 0 0 5.2822 2.2888 1.8210 C 0 0 0 0 0 0 6.4429 2.3828 2.2125 O 0 0 0 0 0 0 1.4096 1.9668 0.3734 N 0 0 0 0 0 0 1.6764 2.4923 -0.8492 C 0 0 0 0 0 0 2.9426 2.8504 -1.0588 N 0 0 0 0 0 0 0.6852 2.6204 -1.8091 N 0 0 0 0 0 0 0.7149 3.1490 -3.1584 C 0 0 0 0 0 0 1.5420 2.2516 -4.0901 C 0 0 0 0 0 0 1.6964 2.8393 -5.4988 C 0 0 0 0 0 0 2.6264 2.0462 -6.3093 N 0 0 0 0 0 0 3.9926 2.0024 -6.1847 C 0 0 0 0 0 0 4.4473 1.1305 -7.1418 C 0 0 0 0 0 0 2.2303 1.2365 -7.3023 C 0 0 0 0 0 0 0.1179 1.5085 0.8925 C 0 0 0 0 0 0 -0.5294 0.4690 -0.0113 C 0 0 0 0 0 0 -1.8160 0.6942 -0.5479 C 0 0 0 0 0 0 -2.3946 -0.2533 -1.4156 C 0 0 0 0 0 0 -1.6945 -1.4288 -1.7459 C 0 0 0 0 0 0 -0.4197 -1.6650 -1.1987 C 0 0 0 0 0 0 0.1616 -0.7198 -0.3311 C 0 0 0 0 0 0 -2.2426 -2.3268 -2.5964 F 0 0 0 0 0 0 6.3686 4.1152 0.0955 H 0 0 0 0 0 0 6.6445 2.5156 -0.5971 H 0 0 0 0 0 0 5.4268 3.5853 -1.2915 H 0 0 0 0 0 0 -0.2039 2.2281 -1.5253 H 0 0 0 0 0 0 -0.3067 3.2522 -3.5264 H 0 0 0 0 0 0 1.1444 4.1516 -3.1191 H 0 0 0 0 0 0 2.5320 2.1096 -3.6540 H 0 0 0 0 0 0 1.0884 1.2608 -4.1442 H 0 0 0 0 0 0 0.7316 2.8952 -6.0058 H 0 0 0 0 0 0 2.0900 3.8560 -5.4464 H 0 0 0 0 0 0 4.5271 2.5778 -5.4360 H 0 0 0 0 0 0 5.4536 0.8081 -7.3842 H 0 0 0 0 0 0 1.2149 1.0659 -7.6241 H 0 0 0 0 0 0 -0.5300 2.3788 1.0038 H 0 0 0 0 0 0 0.2205 1.0736 1.8833 H 0 0 0 0 0 0 -2.3691 1.5888 -0.2974 H 0 0 0 0 0 0 -3.3789 -0.0857 -1.8282 H 0 0 0 0 0 0 0.1082 -2.5743 -1.4461 H 0 0 0 0 0 0 1.1418 -0.9083 0.0842 H 0 0 0 0 0 0 3.3378 0.6783 -7.8109 N 0 3 0 0 0 0 3.3532 0.0132 -8.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 42 1 0 0 0 21 49 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04038249 > -8.30788 > 7.48784e-05 > 1 > ZINC04038249-5142 $$$$ ZINC04038315 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4657 -2.1381 -2.4840 C 0 0 0 0 0 0 2.4247 -1.2513 -1.2521 C 0 0 0 0 0 0 2.3806 -1.8450 -0.1238 N 0 0 0 0 0 0 2.4375 -1.1678 1.0927 C 0 0 0 0 0 0 2.3682 0.1861 1.1669 C 0 0 0 0 0 0 2.5381 0.8286 2.4799 C 0 0 0 0 0 0 2.6688 -0.0161 3.5193 N 0 0 0 0 0 0 2.6909 -1.4067 3.4025 C 0 0 0 0 0 0 2.5915 -1.9567 2.2358 N 0 0 0 0 0 0 2.8792 -2.2672 5.0051 S 0 0 0 0 0 0 2.8876 -0.9413 6.2479 C 0 0 0 0 0 0 3.0138 -1.5457 7.6323 C 0 0 0 0 0 0 1.8575 -1.9067 8.3561 C 0 0 0 0 0 0 1.9751 -2.4710 9.6413 C 0 0 0 0 0 0 3.2482 -2.6787 10.2062 C 0 0 0 0 0 0 4.4045 -2.3246 9.4845 C 0 0 0 0 0 0 4.2882 -1.7603 8.1992 C 0 0 0 0 0 0 2.5834 2.0417 2.6803 O 0 0 0 0 0 0 2.1946 1.0463 -0.0834 C 0 0 1 0 0 0 2.9937 1.7880 -0.0373 H 0 0 0 0 0 0 2.4211 0.2524 -1.3868 C 0 0 0 0 0 0 2.6878 0.9087 -2.5497 C 0 0 0 0 0 0 2.7194 2.2533 -2.5830 O 0 0 0 0 0 0 2.9436 0.2401 -3.7256 O 0 0 0 0 0 0 3.2127 1.0116 -4.8903 C 0 0 0 0 0 0 0.8545 1.7906 -0.0895 C 0 0 0 0 0 0 0.8013 3.1759 0.1552 C 0 0 0 0 0 0 -0.4487 3.8165 0.1401 C 0 0 0 0 0 0 -1.5948 3.0459 -0.1155 C 0 0 0 0 0 0 -1.5557 1.7207 -0.3482 N 0 0 0 0 0 0 -0.3555 1.1106 -0.3322 C 0 0 0 0 0 0 2.2906 -3.1810 -2.2166 H 0 0 0 0 0 0 1.6908 -1.8464 -3.1925 H 0 0 0 0 0 0 3.4416 -2.0781 -2.9648 H 0 0 0 0 0 0 3.7226 -0.2636 6.0668 H 0 0 0 0 0 0 1.9646 -0.3637 6.1833 H 0 0 0 0 0 0 0.8764 -1.7579 7.9281 H 0 0 0 0 0 0 1.0883 -2.7481 10.1930 H 0 0 0 0 0 0 3.3379 -3.1138 11.1912 H 0 0 0 0 0 0 5.3812 -2.4894 9.9161 H 0 0 0 0 0 0 5.1815 -1.4985 7.6504 H 0 0 0 0 0 0 2.7766 0.4185 4.4169 H 0 0 0 0 0 0 2.8331 2.5203 -3.4798 H 0 0 0 0 0 0 3.3948 0.3406 -5.7298 H 0 0 0 0 0 0 2.3652 1.6459 -5.1546 H 0 0 0 0 0 0 4.1031 1.6296 -4.7646 H 0 0 0 0 0 0 1.7017 3.7385 0.3547 H 0 0 0 0 0 0 -0.5292 4.8768 0.3256 H 0 0 0 0 0 0 -2.5713 3.5070 -0.1327 H 0 0 0 0 0 0 -0.3620 0.0465 -0.5180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 18 2 0 0 0 7 42 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 M END > ZINC04038315 > 19_R_5_21_26_20 > 3.47748 > 5.73176e-05 > 1 > 19_R_5_21_26_20 > 19_R_5_21_26_20 > ZINC04038315-5143 $$$$ ZINC04038315 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4992 -2.1952 -2.2240 C 0 0 0 0 0 0 2.4427 -1.2077 -1.0717 C 0 0 0 0 0 0 2.4095 -1.7079 0.1041 N 0 0 0 0 0 0 2.4367 -0.9046 1.2381 C 0 0 0 0 0 0 2.3461 0.4392 1.2136 C 0 0 0 0 0 0 2.4796 1.1624 2.4960 C 0 0 0 0 0 0 2.6241 0.3960 3.6658 N 0 0 0 0 0 0 2.6709 -0.9018 3.5949 C 0 0 0 0 0 0 2.5940 -1.6098 2.4076 N 0 0 0 0 0 0 2.8465 -2.0459 4.9895 S 0 0 0 0 0 0 2.9066 -0.8854 6.3832 C 0 0 0 0 0 0 3.0549 -1.6559 7.6813 C 0 0 0 0 0 0 1.9101 -2.0851 8.3854 C 0 0 0 0 0 0 2.0479 -2.8044 9.5886 C 0 0 0 0 0 0 3.3304 -3.0990 10.0906 C 0 0 0 0 0 0 4.4753 -2.6759 9.3880 C 0 0 0 0 0 0 4.3382 -1.9566 8.1847 C 0 0 0 0 0 0 2.4746 2.3917 2.5488 O 0 0 0 0 0 0 2.1847 1.1913 -0.1051 C 0 0 1 0 0 0 2.9878 1.9297 -0.1175 H 0 0 0 0 0 0 2.4154 0.2831 -1.3348 C 0 0 0 0 0 0 2.6735 0.8378 -2.5516 C 0 0 0 0 0 0 2.6930 2.1744 -2.7029 O 0 0 0 0 0 0 2.9359 0.0717 -3.6649 O 0 0 0 0 0 0 3.1934 0.7412 -4.8938 C 0 0 0 0 0 0 0.8481 1.9357 -0.1826 C 0 0 0 0 0 0 0.8033 3.3426 -0.1705 C 0 0 0 0 0 0 -0.4466 3.9788 -0.2457 C 0 0 0 0 0 0 -1.6011 3.1828 -0.3286 C 0 0 0 0 0 0 -1.5696 1.8371 -0.3432 N 0 0 0 0 0 0 -0.3695 1.2320 -0.2662 C 0 0 0 0 0 0 2.3409 -3.2149 -1.8711 H 0 0 0 0 0 0 1.7203 -1.9767 -2.9543 H 0 0 0 0 0 0 3.4742 -2.1595 -2.7096 H 0 0 0 0 0 0 3.7433 -0.1981 6.2530 H 0 0 0 0 0 0 1.9957 -0.2858 6.4007 H 0 0 0 0 0 0 0.9234 -1.8665 8.0026 H 0 0 0 0 0 0 1.1693 -3.1318 10.1254 H 0 0 0 0 0 0 3.4357 -3.6515 11.0130 H 0 0 0 0 0 0 5.4592 -2.9048 9.7711 H 0 0 0 0 0 0 5.2204 -1.6390 7.6476 H 0 0 0 0 0 0 2.6323 -2.6166 2.3542 H 0 0 0 0 0 0 2.8071 2.3631 -3.6194 H 0 0 0 0 0 0 3.3807 0.0013 -5.6720 H 0 0 0 0 0 0 2.3383 1.3407 -5.2097 H 0 0 0 0 0 0 4.0772 1.3774 -4.8259 H 0 0 0 0 0 0 1.7100 3.9259 -0.1033 H 0 0 0 0 0 0 -0.5217 5.0556 -0.2356 H 0 0 0 0 0 0 -2.5778 3.6401 -0.3870 H 0 0 0 0 0 0 -0.3809 0.1518 -0.2754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 18 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 M END > ZINC04038315 > 19_R_5_21_26_20 > 8.38611 > 7.68314e-05 > 1 > 19_R_5_21_26_20 > 19_R_5_21_26_20 > ZINC04038315-5144 $$$$ ZINC04038315 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.5739 -2.1825 -2.3335 C 0 0 0 0 0 0 2.5105 -1.2535 -1.1304 C 0 0 0 0 0 0 2.5098 -1.8235 0.0098 N 0 0 0 0 0 0 2.5144 -1.1103 1.2080 C 0 0 0 0 0 0 2.3687 0.2861 1.2520 C 0 0 0 0 0 0 2.4031 0.8725 2.5301 C 0 0 0 0 0 0 2.5705 0.1455 3.6388 N 0 0 0 0 0 0 2.6934 -1.1644 3.4722 C 0 0 0 0 0 0 2.6702 -1.8282 2.3268 N 0 0 0 0 0 0 2.9148 -2.1667 4.9287 S 0 0 0 0 0 0 2.8404 -0.9272 6.2527 C 0 0 0 0 0 0 3.0016 -1.6074 7.5993 C 0 0 0 0 0 0 1.8698 -2.0901 8.2894 C 0 0 0 0 0 0 2.0196 -2.7241 9.5384 C 0 0 0 0 0 0 3.3017 -2.8803 10.1001 C 0 0 0 0 0 0 4.4344 -2.4051 9.4109 C 0 0 0 0 0 0 4.2849 -1.7711 8.1619 C 0 0 0 0 0 0 2.2324 2.2135 2.6752 O 0 0 0 0 0 0 2.2288 1.0764 -0.0448 C 0 0 1 0 0 0 3.0569 1.7871 -0.0211 H 0 0 0 0 0 0 2.4474 0.2444 -1.3238 C 0 0 0 0 0 0 2.6447 0.8596 -2.5247 C 0 0 0 0 0 0 2.6428 2.2015 -2.6182 O 0 0 0 0 0 0 2.8819 0.1497 -3.6799 O 0 0 0 0 0 0 3.0653 0.8755 -4.8904 C 0 0 0 0 0 0 0.9251 1.8844 -0.0757 C 0 0 0 0 0 0 0.9453 3.2909 -0.1754 C 0 0 0 0 0 0 -0.2742 3.9854 -0.2111 C 0 0 0 0 0 0 -1.4700 3.2489 -0.1715 C 0 0 0 0 0 0 -1.5004 1.9056 -0.1005 N 0 0 0 0 0 0 -0.3308 1.2409 -0.0611 C 0 0 0 0 0 0 2.4660 -3.2243 -2.0281 H 0 0 0 0 0 0 1.7668 -1.9630 -3.0322 H 0 0 0 0 0 0 3.5335 -2.0866 -2.8411 H 0 0 0 0 0 0 3.6276 -0.1865 6.1077 H 0 0 0 0 0 0 1.8867 -0.4000 6.2091 H 0 0 0 0 0 0 0.8850 -1.9797 7.8588 H 0 0 0 0 0 0 1.1509 -3.0939 10.0632 H 0 0 0 0 0 0 3.4167 -3.3688 11.0567 H 0 0 0 0 0 0 5.4187 -2.5301 9.8381 H 0 0 0 0 0 0 5.1575 -1.4151 7.6334 H 0 0 0 0 0 0 1.6702 2.5312 1.9856 H 0 0 0 0 0 0 2.7574 2.4303 -3.5264 H 0 0 0 0 0 0 3.2297 0.1727 -5.7074 H 0 0 0 0 0 0 2.1836 1.4679 -5.1397 H 0 0 0 0 0 0 3.9382 1.5280 -4.8383 H 0 0 0 0 0 0 1.8800 3.8315 -0.2189 H 0 0 0 0 0 0 -0.2990 5.0632 -0.2782 H 0 0 0 0 0 0 -2.4256 3.7513 -0.2017 H 0 0 0 0 0 0 -0.3957 0.1639 -0.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 M END > ZINC04038315 > 19_S_21_5_26_20 > -85.3506 > 4.72804e-05 > 1 > 19_S_21_5_26_20 > 19_S_21_5_26_20 > ZINC04038315-5145 $$$$ ZINC04042550 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.9852 -1.0085 -0.6331 C 0 0 0 0 0 0 -6.0740 -0.0028 -0.9694 C 0 0 0 0 0 0 -7.4213 -0.3266 -0.7025 C 0 0 0 0 0 0 -8.4450 0.5948 -0.9944 C 0 0 0 0 0 0 -8.1288 1.8459 -1.5548 C 0 0 0 0 0 0 -6.7891 2.1769 -1.8269 C 0 0 0 0 0 0 -5.7586 1.2600 -1.5314 C 0 0 0 0 0 0 -4.4222 1.6224 -1.8040 N 0 0 0 0 0 0 -3.6914 2.4704 -1.0658 C 0 0 0 0 0 0 -2.4750 2.5790 -1.5983 N 0 0 0 0 0 0 -2.5096 1.7372 -2.7017 N 0 0 0 0 0 0 -3.6710 1.1603 -2.8275 N 0 0 0 0 0 0 -4.1597 3.1867 0.1763 C 0 0 1 0 0 0 -5.1194 3.6463 -0.0612 H 0 0 0 0 0 0 -4.3651 2.2104 1.3289 C 0 0 0 0 0 0 -3.2594 1.5749 1.9261 C 0 0 0 0 0 0 -3.4517 0.6489 2.9666 C 0 0 0 0 0 0 -4.7563 0.3471 3.4305 C 0 0 0 0 0 0 -5.8690 0.9949 2.8456 C 0 0 0 0 0 0 -5.6637 1.9255 1.7975 C 0 0 0 0 0 0 -7.1158 0.6660 3.3358 O 0 0 0 0 0 0 -8.2367 1.4182 2.8976 C 0 0 0 0 0 0 -5.0172 -0.5567 4.4395 O 0 0 0 0 0 0 -3.9212 -1.1988 5.0728 C 0 0 0 0 0 0 -3.2563 4.2788 0.5170 N 0 0 0 0 0 0 -3.3263 5.1853 1.5096 C 0 0 0 0 0 0 -4.4733 5.3256 2.3230 C 0 0 0 0 0 0 -4.5035 6.2891 3.3499 C 0 0 0 0 0 0 -3.3906 7.1227 3.5694 C 0 0 0 0 0 0 -2.2474 6.9911 2.7588 C 0 0 0 0 0 0 -2.2168 6.0267 1.7327 C 0 0 0 0 0 0 -9.3815 2.9793 -1.8967 Cl 0 0 0 0 0 0 -4.2388 -0.5636 0.0255 H 0 0 0 0 0 0 -5.3914 -1.8850 -0.1279 H 0 0 0 0 0 0 -4.4834 -1.3442 -1.5414 H 0 0 0 0 0 0 -7.6771 -1.2826 -0.2676 H 0 0 0 0 0 0 -9.4751 0.3426 -0.7866 H 0 0 0 0 0 0 -6.5549 3.1354 -2.2674 H 0 0 0 0 0 0 -2.2596 1.7960 1.5790 H 0 0 0 0 0 0 -2.5776 0.1814 3.3921 H 0 0 0 0 0 0 -6.4977 2.4227 1.3281 H 0 0 0 0 0 0 -8.1055 2.4832 3.0937 H 0 0 0 0 0 0 -8.4282 1.2660 1.8355 H 0 0 0 0 0 0 -9.1228 1.0901 3.4408 H 0 0 0 0 0 0 -3.3519 -1.8048 4.3669 H 0 0 0 0 0 0 -3.2573 -0.4767 5.5500 H 0 0 0 0 0 0 -4.2961 -1.8645 5.8501 H 0 0 0 0 0 0 -2.4140 4.2529 -0.0474 H 0 0 0 0 0 0 -5.3412 4.7025 2.1764 H 0 0 0 0 0 0 -5.3823 6.3872 3.9701 H 0 0 0 0 0 0 -3.4140 7.8616 4.3578 H 0 0 0 0 0 0 -1.3918 7.6294 2.9234 H 0 0 0 0 0 0 -1.3302 5.9401 1.1216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04042550 > 13_R_25_9_15_14 > 25.1339 > 5.92296e-05 > 1 > 13_R_25_9_15_14 > 13_R_25_9_15_14 > ZINC04042550-5146 $$$$ ZINC04046678 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8800 8.9803 -3.8218 C 0 0 0 0 0 0 -3.1265 10.3188 -4.1860 C 0 0 0 0 0 0 -4.0242 11.0999 -3.4339 C 0 0 0 0 0 0 -4.6764 10.5420 -2.3177 C 0 0 0 0 0 0 -4.4314 9.2033 -1.9521 C 0 0 0 0 0 0 -3.5318 8.4179 -2.7031 C 0 0 0 0 0 0 -3.2672 6.9785 -2.3146 C 0 0 0 0 0 0 -3.4969 6.0632 -3.4189 N 0 0 0 0 0 0 -3.3312 4.7212 -3.4802 C 0 0 0 0 0 0 -2.8324 4.0447 -2.3387 C 0 0 0 0 0 0 -2.6341 2.6458 -2.3248 C 0 0 0 0 0 0 -2.9459 1.9140 -3.4877 C 0 0 0 0 0 0 -3.4448 2.5679 -4.6277 C 0 0 0 0 0 0 -3.6468 3.9686 -4.6556 C 0 0 0 0 0 0 -4.1811 4.5723 -5.9064 N 0 3 0 0 0 0 -4.7111 3.8222 -6.7204 O 0 0 0 0 0 0 -4.0644 5.7806 -6.0910 O 0 5 0 0 0 0 -2.1534 2.0197 -1.2199 N 0 0 0 0 0 0 -1.3074 0.8270 -1.3035 C 0 0 0 0 0 0 -0.1640 0.8595 -0.2727 C 0 0 0 0 0 0 -1.4798 2.3903 1.1445 C 0 0 0 0 0 0 -2.6316 2.3415 0.1268 C 0 0 0 0 0 0 0.3494 1.0372 2.1547 C 0 0 0 0 0 0 -0.3093 0.5452 3.4528 C 0 0 0 0 0 0 -1.2301 -0.4727 3.0956 O 0 0 0 0 0 0 -4.3241 12.7387 -3.8779 Cl 0 0 0 0 0 0 -2.1900 8.3871 -4.4048 H 0 0 0 0 0 0 -2.6293 10.7490 -5.0432 H 0 0 0 0 0 0 -5.3666 11.1445 -1.7453 H 0 0 0 0 0 0 -4.9420 8.7855 -1.0970 H 0 0 0 0 0 0 -3.9051 6.7008 -1.4742 H 0 0 0 0 0 0 -2.2321 6.8998 -1.9793 H 0 0 0 0 0 0 -3.8210 6.5197 -4.2710 H 0 0 0 0 0 0 -2.5772 4.6153 -1.4608 H 0 0 0 0 0 0 -2.8286 0.8408 -3.5226 H 0 0 0 0 0 0 -3.6790 1.9765 -5.5014 H 0 0 0 0 0 0 -0.8732 0.7328 -2.3009 H 0 0 0 0 0 0 -1.9302 -0.0570 -1.1533 H 0 0 0 0 0 0 0.3602 -0.0976 -0.2902 H 0 0 0 0 0 0 0.5627 1.6243 -0.5536 H 0 0 0 0 0 0 -0.8397 3.2494 0.9355 H 0 0 0 0 0 0 -1.8907 2.5366 2.1443 H 0 0 0 0 0 0 -3.1834 3.2821 0.1491 H 0 0 0 0 0 0 -3.3535 1.5772 0.4212 H 0 0 0 0 0 0 1.0995 0.2994 1.8632 H 0 0 0 0 0 0 0.8828 1.9783 2.3010 H 0 0 0 0 0 0 0.4414 0.1575 4.1449 H 0 0 0 0 0 0 -0.8363 1.3504 3.9682 H 0 0 0 0 0 0 -1.5099 -0.9316 3.8833 H 0 0 0 0 0 0 -0.6764 1.1439 1.0902 N 0 3 0 0 0 0 -1.3048 0.3827 1.3368 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 50 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 15 1 17 -1 50 1 M END > ZINC04046678 > 78.9567 > 9.53698e-05 > 1 > ZINC04046678-5147 $$$$ ZINC04047825 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.0373 6.4509 2.4347 C 0 0 0 0 0 0 4.9764 5.0059 1.9253 C 0 0 0 0 0 0 3.5375 4.4812 1.8092 C 0 0 0 0 0 0 3.4733 3.0367 1.3001 C 0 0 0 0 0 0 2.1088 2.6478 1.2277 O 0 0 0 0 0 0 1.8124 1.3748 0.7952 C 0 0 0 0 0 0 0.4467 1.0243 0.7475 C 0 0 0 0 0 0 0.0436 -0.2541 0.3131 C 0 0 0 0 0 0 1.0175 -1.1911 -0.0788 C 0 0 0 0 0 0 2.3854 -0.8627 -0.0295 C 0 0 0 0 0 0 2.7836 0.4177 0.4034 C 0 0 0 0 0 0 0.5206 -2.8120 -0.6614 S 0 0 0 0 0 0 1.5864 -3.7781 -0.3655 O 0 0 0 0 0 0 -0.8655 -3.0621 -0.2459 O 0 0 0 0 0 0 0.4775 -2.6182 -2.3678 N 0 0 2 0 0 0 1.6053 -2.0575 -3.0244 N 0 0 0 0 0 0 2.6800 -2.7563 -3.4548 C 0 0 0 0 0 0 3.9163 -1.9462 -4.2097 S 0 0 0 0 0 0 2.5597 -4.0868 -3.2065 N 0 0 0 0 0 0 3.4458 -5.1516 -3.5171 C 0 0 0 0 0 0 2.8952 -6.3371 -4.0474 C 0 0 0 0 0 0 3.7218 -7.4422 -4.3295 C 0 0 0 0 0 0 5.1034 -7.3748 -4.0665 C 0 0 0 0 0 0 5.6557 -6.2039 -3.5131 C 0 0 0 0 0 0 4.8295 -5.0990 -3.2304 C 0 0 0 0 0 0 6.0694 6.7953 2.5067 H 0 0 0 0 0 0 4.5082 7.1294 1.7646 H 0 0 0 0 0 0 4.5888 6.5408 3.4247 H 0 0 0 0 0 0 5.5473 4.3638 2.5976 H 0 0 0 0 0 0 5.4674 4.9469 0.9529 H 0 0 0 0 0 0 2.9663 5.1227 1.1370 H 0 0 0 0 0 0 3.0462 4.5395 2.7813 H 0 0 0 0 0 0 4.0179 2.3803 1.9809 H 0 0 0 0 0 0 3.9379 2.9713 0.3148 H 0 0 0 0 0 0 -0.2969 1.7472 1.0512 H 0 0 0 0 0 0 -1.0038 -0.5177 0.2842 H 0 0 0 0 0 0 3.1226 -1.5949 -0.3291 H 0 0 0 0 0 0 3.8401 0.6391 0.4258 H 0 0 0 0 0 0 -0.3842 -2.1481 -2.6414 H 0 0 0 0 0 0 1.6086 -1.0543 -3.1537 H 0 0 0 0 0 0 1.6888 -4.3586 -2.7732 H 0 0 0 0 0 0 1.8362 -6.4031 -4.2495 H 0 0 0 0 0 0 3.2949 -8.3429 -4.7459 H 0 0 0 0 0 0 5.7381 -8.2222 -4.2826 H 0 0 0 0 0 0 6.7134 -6.1519 -3.3004 H 0 0 0 0 0 0 5.2657 -4.2146 -2.7896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC04047825 > -11.8774 > 0.000119351 > 1 > 15_S_12_16_39 > 15_S_12_16_39 > ZINC04047825-5148 $$$$ ZINC04053420 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6960 -2.6702 9.5868 C 0 0 0 0 0 0 2.8081 -2.1063 8.6934 C 0 0 0 0 0 0 2.2746 -1.1958 7.7424 O 0 0 0 0 0 0 1.8572 -1.6280 6.5394 C 0 0 0 0 0 0 1.9127 -2.8056 6.1829 O 0 0 0 0 0 0 1.3314 -0.5458 5.6575 C 0 0 0 0 0 0 1.0269 -0.6055 4.2522 C 0 0 0 0 0 0 1.1624 -1.7159 3.3848 C 0 0 0 0 0 0 0.8211 -1.6037 2.0214 C 0 0 0 0 0 0 0.3381 -0.3808 1.4881 C 0 0 0 0 0 0 0.2019 0.7311 2.3428 C 0 0 0 0 0 0 0.5415 0.6188 3.7032 C 0 0 0 0 0 0 0.5150 1.5018 4.7522 N 0 0 0 0 0 0 0.9730 0.8291 5.9054 C 0 0 0 0 0 0 1.0477 1.4672 7.1682 C 0 0 0 0 0 0 0.6546 2.8100 7.2128 C 0 0 0 0 0 0 0.2107 3.4612 6.0500 C 0 0 0 0 0 0 0.1204 2.8426 4.7808 C 0 0 0 0 0 0 -0.0129 -0.1963 0.1688 O 0 0 0 0 0 0 0.0815 -1.3136 -0.7150 C 0 0 0 0 0 0 -0.3636 -0.8965 -2.1188 C 0 0 0 0 0 0 -0.4190 -1.7213 -3.0288 O 0 0 0 0 0 0 -0.6939 0.3861 -2.2977 N 0 0 0 0 0 0 -1.2109 0.8180 -3.5347 N 0 0 0 0 0 0 -1.1480 2.0613 -4.0581 C 0 0 0 0 0 0 -1.9737 2.4557 -5.4415 S 0 0 0 0 0 0 -0.3546 2.8858 -3.3286 N 0 0 0 0 0 0 -0.1198 4.2915 -3.6463 C 0 0 0 0 0 0 2.1088 -3.3384 10.3425 H 0 0 0 0 0 0 1.1626 -1.8709 10.1016 H 0 0 0 0 0 0 0.9710 -3.2381 9.0029 H 0 0 0 0 0 0 3.3597 -2.9119 8.2058 H 0 0 0 0 0 0 3.5291 -1.5675 9.3082 H 0 0 0 0 0 0 1.5280 -2.6628 3.7524 H 0 0 0 0 0 0 0.9430 -2.4817 1.4060 H 0 0 0 0 0 0 -0.1645 1.6688 1.9544 H 0 0 0 0 0 0 1.3812 0.9645 8.0612 H 0 0 0 0 0 0 0.6918 3.3472 8.1495 H 0 0 0 0 0 0 -0.0838 4.4974 6.1294 H 0 0 0 0 0 0 -0.2230 3.3235 3.8773 H 0 0 0 0 0 0 -0.5575 -2.1303 -0.3755 H 0 0 0 0 0 0 1.1090 -1.6759 -0.7724 H 0 0 0 0 0 0 -0.7862 1.0591 -1.5511 H 0 0 0 0 0 0 -1.6666 0.0553 -4.0237 H 0 0 0 0 0 0 0.1716 2.4850 -2.5694 H 0 0 0 0 0 0 -1.0563 4.8515 -3.6479 H 0 0 0 0 0 0 0.5447 4.7419 -2.9092 H 0 0 0 0 0 0 0.3436 4.3943 -4.6289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04053420 > 1.12196 > 0.000105602 > 1 > ZINC04053420-5149 $$$$ ZINC04053560 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.5863 6.7948 1.5308 C 0 0 0 0 0 0 4.3437 5.5049 0.9856 O 0 0 0 0 0 0 5.3561 4.9156 0.2525 C 0 0 0 0 0 0 6.5183 5.6020 -0.1807 C 0 0 0 0 0 0 7.4923 4.9404 -0.9525 C 0 0 0 0 0 0 7.3119 3.5928 -1.3110 C 0 0 0 0 0 0 6.1621 2.9020 -0.8880 C 0 0 0 0 0 0 5.1965 3.5524 -0.0850 C 0 0 0 0 0 0 3.9947 2.9333 0.3509 N 0 0 0 0 0 0 3.7589 1.6633 0.7766 C 0 0 0 0 0 0 4.8458 0.4450 1.0659 S 0 0 0 0 0 0 2.4451 1.4584 1.0126 N 0 0 0 0 0 0 1.3683 2.2572 0.5810 N 0 0 0 0 0 0 0.1425 1.9865 1.0384 C 0 0 0 0 0 0 -0.0696 1.1212 1.8833 O 0 0 0 0 0 0 -1.0423 2.7786 0.4700 C 0 0 0 0 0 0 -1.7516 3.5485 1.6052 C 0 0 0 0 0 0 -3.0536 4.2177 1.1339 C 0 0 0 0 0 0 -3.3398 2.5250 -0.6279 C 0 0 0 0 0 0 -2.0465 1.8135 -0.1976 C 0 0 0 0 0 0 -5.3100 3.7779 0.1767 C 0 0 0 0 0 0 -6.0947 4.1279 1.4262 C 0 0 0 0 0 0 -6.7008 3.1052 2.1888 C 0 0 0 0 0 0 -7.4131 3.4264 3.3602 C 0 0 0 0 0 0 -7.5260 4.7677 3.7716 C 0 0 0 0 0 0 -6.9315 5.7907 3.0093 C 0 0 0 0 0 0 -6.2186 5.4736 1.8373 C 0 0 0 0 0 0 3.7499 7.0807 2.1684 H 0 0 0 0 0 0 5.4872 6.8065 2.1465 H 0 0 0 0 0 0 4.6749 7.5483 0.7472 H 0 0 0 0 0 0 6.6868 6.6404 0.0592 H 0 0 0 0 0 0 8.3770 5.4699 -1.2768 H 0 0 0 0 0 0 8.0548 3.0866 -1.9110 H 0 0 0 0 0 0 6.0364 1.8718 -1.1865 H 0 0 0 0 0 0 3.2813 3.6045 0.5819 H 0 0 0 0 0 0 2.1127 0.5936 1.4280 H 0 0 0 0 0 0 1.6205 2.8663 -0.1834 H 0 0 0 0 0 0 -0.6775 3.4897 -0.2734 H 0 0 0 0 0 0 -1.9748 2.8756 2.4368 H 0 0 0 0 0 0 -1.0791 4.3053 2.0142 H 0 0 0 0 0 0 -2.8322 5.0108 0.4173 H 0 0 0 0 0 0 -3.5244 4.6971 1.9936 H 0 0 0 0 0 0 -3.1281 3.2402 -1.4253 H 0 0 0 0 0 0 -4.0282 1.7870 -1.0444 H 0 0 0 0 0 0 -1.5824 1.3410 -1.0658 H 0 0 0 0 0 0 -2.2955 0.9957 0.4831 H 0 0 0 0 0 0 -5.2085 4.6519 -0.4698 H 0 0 0 0 0 0 -5.8925 3.0446 -0.3846 H 0 0 0 0 0 0 -6.6391 2.0688 1.8871 H 0 0 0 0 0 0 -7.8825 2.6464 3.9445 H 0 0 0 0 0 0 -8.0781 5.0133 4.6688 H 0 0 0 0 0 0 -7.0314 6.8205 3.3250 H 0 0 0 0 0 0 -5.7772 6.2763 1.2630 H 0 0 0 0 0 0 -3.9757 3.2230 0.5199 N 0 3 0 0 0 0 -4.1544 2.5245 1.2295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 54 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04053560 > 14.8054 > 9.49718e-05 > 1 > ZINC04053560-5150 $$$$ ZINC04057197 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8820 2.3329 -2.4054 C 0 0 0 0 0 0 1.2147 1.9804 -1.0654 C 0 0 0 0 0 0 0.9614 3.2027 -0.1527 C 0 0 1 0 0 0 0.4549 3.9485 -0.7660 H 0 0 0 0 0 0 0.0278 2.8619 1.0236 C 0 0 0 0 0 0 -0.1066 1.6910 1.3780 O 0 0 0 0 0 0 -0.5865 3.9142 1.5902 N 0 0 0 0 0 0 -1.5126 3.9695 2.6564 C 0 0 0 0 0 0 -1.8694 5.2709 3.0685 C 0 0 0 0 0 0 -2.7893 5.4388 4.1198 C 0 0 0 0 0 0 -3.3327 4.2999 4.7339 C 0 0 0 0 0 0 -2.9287 3.0397 4.2614 C 0 0 0 0 0 0 -2.0490 2.8830 3.2525 N 0 0 0 0 0 0 -4.4635 4.4478 6.0286 Cl 0 0 0 0 0 0 2.5437 3.9076 0.4230 S 0 0 0 0 0 0 2.1529 5.6783 0.7104 C 0 0 0 0 0 0 0.9552 6.1667 0.5658 N 0 0 0 0 0 0 0.7143 7.5194 0.8023 C 0 0 0 0 0 0 -0.4133 7.9950 0.6976 O 0 0 0 0 0 0 1.8544 8.3433 1.1938 C 0 0 0 0 0 0 3.0815 7.8021 1.3362 C 0 0 0 0 0 0 3.2812 6.4306 1.1061 N 0 0 0 0 0 0 4.5325 5.9376 1.2712 C 0 0 0 0 0 0 4.9340 5.4191 2.5222 C 0 0 0 0 0 0 6.2358 4.9098 2.6940 C 0 0 0 0 0 0 7.1433 4.9168 1.6171 C 0 0 0 0 0 0 6.7487 5.4327 0.3675 C 0 0 0 0 0 0 5.4469 5.9418 0.1946 C 0 0 0 0 0 0 4.1082 8.6544 1.7154 N 0 0 0 0 0 0 2.8707 2.7689 -2.2599 H 0 0 0 0 0 0 2.0060 1.4410 -3.0200 H 0 0 0 0 0 0 1.2813 3.0444 -2.9725 H 0 0 0 0 0 0 1.8265 1.2491 -0.5347 H 0 0 0 0 0 0 0.2678 1.4794 -1.2741 H 0 0 0 0 0 0 -0.3017 4.8093 1.2113 H 0 0 0 0 0 0 -1.4489 6.1437 2.5906 H 0 0 0 0 0 0 -3.0734 6.4272 4.4493 H 0 0 0 0 0 0 -3.3211 2.1347 4.7012 H 0 0 0 0 0 0 1.6876 9.3963 1.3682 H 0 0 0 0 0 0 4.2398 5.4085 3.3502 H 0 0 0 0 0 0 6.5359 4.5093 3.6516 H 0 0 0 0 0 0 8.1408 4.5217 1.7484 H 0 0 0 0 0 0 7.4429 5.4341 -0.4604 H 0 0 0 0 0 0 5.1465 6.3343 -0.7663 H 0 0 0 0 0 0 3.9731 9.6412 1.8817 H 0 0 0 0 0 0 5.0511 8.3100 1.8435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04057197 > 3_S_15_5_2_4 > 1.51976 > 6.18569e-05 > 1 > 3_S_15_5_2_4 > 3_S_15_5_2_4 > ZINC04057197-5151 $$$$ ZINC04058984 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.9751 -12.8579 0.6095 C 0 0 0 0 0 0 1.3278 -11.8346 -0.3444 C 0 0 0 0 0 0 -0.1513 -12.2375 -0.5304 C 0 0 0 0 0 0 2.0125 -11.9154 -1.7230 C 0 0 0 0 0 0 1.4961 -10.4164 0.2308 C 0 0 0 0 0 0 2.7961 -9.9089 0.4616 C 0 0 0 0 0 0 2.9892 -8.6162 0.9854 C 0 0 0 0 0 0 1.8843 -7.8008 1.3023 C 0 0 0 0 0 0 0.5815 -8.2912 1.0598 C 0 0 0 0 0 0 0.3905 -9.5847 0.5349 C 0 0 0 0 0 0 2.1063 -6.4200 1.8463 C 0 0 0 0 0 0 3.0957 -5.7579 1.5395 O 0 0 0 0 0 0 1.1867 -5.9884 2.7119 N 0 0 0 0 0 0 1.1473 -4.6561 3.2957 C 0 0 0 0 0 0 -0.1642 -3.9890 2.8918 C 0 0 0 0 0 0 -1.2085 -4.6401 2.8869 O 0 0 0 0 0 0 -0.1224 -2.6950 2.5609 N 0 0 0 0 0 0 -1.3136 -2.0203 2.2235 N 0 0 0 0 0 0 -1.4650 -1.0342 1.3126 C 0 0 0 0 0 0 -2.9055 -0.2168 1.2014 S 0 0 0 0 0 0 -0.3455 -0.8775 0.5552 N 0 0 0 0 0 0 -0.0617 0.0990 -0.4363 C 0 0 0 0 0 0 0.5575 -0.3280 -1.6299 C 0 0 0 0 0 0 0.9082 0.6072 -2.6232 C 0 0 0 0 0 0 0.6565 1.9778 -2.4222 C 0 0 0 0 0 0 0.0595 2.4132 -1.2238 C 0 0 0 0 0 0 -0.2908 1.4792 -0.2297 C 0 0 0 0 0 0 1.5236 -12.8094 1.6012 H 0 0 0 0 0 0 1.8533 -13.8777 0.2432 H 0 0 0 0 0 0 3.0448 -12.6885 0.7308 H 0 0 0 0 0 0 -0.6661 -11.5722 -1.2246 H 0 0 0 0 0 0 -0.2389 -13.2462 -0.9354 H 0 0 0 0 0 0 -0.6938 -12.2273 0.4157 H 0 0 0 0 0 0 3.0830 -11.7200 -1.6630 H 0 0 0 0 0 0 1.8927 -12.9022 -2.1712 H 0 0 0 0 0 0 1.5877 -11.1871 -2.4148 H 0 0 0 0 0 0 3.6642 -10.5092 0.2338 H 0 0 0 0 0 0 3.9928 -8.2475 1.1461 H 0 0 0 0 0 0 -0.2852 -7.6781 1.2613 H 0 0 0 0 0 0 -0.6239 -9.9121 0.3690 H 0 0 0 0 0 0 0.3856 -6.5779 2.8832 H 0 0 0 0 0 0 2.0001 -4.0449 2.9941 H 0 0 0 0 0 0 1.1818 -4.7436 4.3817 H 0 0 0 0 0 0 0.6785 -2.0827 2.6177 H 0 0 0 0 0 0 -2.0974 -2.3619 2.7684 H 0 0 0 0 0 0 0.3076 -1.6421 0.5968 H 0 0 0 0 0 0 0.7570 -1.3761 -1.7998 H 0 0 0 0 0 0 1.3698 0.2725 -3.5409 H 0 0 0 0 0 0 0.9229 2.6952 -3.1853 H 0 0 0 0 0 0 -0.1308 3.4646 -1.0645 H 0 0 0 0 0 0 -0.7385 1.8315 0.6884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04058984 > -41.9619 > 7.53725e-05 > 1 > ZINC04058984-5152 $$$$ ZINC04059224 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.2380 3.6898 7.5090 C 0 0 0 0 0 0 -3.0791 2.6639 6.7240 C 0 0 0 0 0 0 -4.4351 3.3245 6.3931 C 0 0 0 0 0 0 -3.3598 1.4402 7.6182 C 0 0 0 0 0 0 -2.3068 2.2169 5.4694 C 0 0 0 0 0 0 -1.0424 1.5994 5.6142 C 0 0 0 0 0 0 -0.3091 1.1725 4.4905 C 0 0 0 0 0 0 -0.8179 1.3630 3.1904 C 0 0 0 0 0 0 -2.0868 1.9646 3.0354 C 0 0 0 0 0 0 -2.8199 2.3898 4.1606 C 0 0 0 0 0 0 -0.0336 0.8848 2.0040 C 0 0 0 0 0 0 0.7077 -0.0925 2.0728 O 0 0 0 0 0 0 -0.1590 1.6225 0.8981 N 0 0 0 0 0 0 0.4711 1.3008 -0.3771 C 0 0 0 0 0 0 -0.4049 1.7137 -1.5487 C 0 0 0 0 0 0 -0.0883 2.5535 -2.4684 N 0 0 0 0 0 0 -1.2221 2.5826 -3.2040 N 0 0 0 0 0 0 -1.2866 3.1545 -4.0348 H 0 0 0 0 0 0 -2.2182 1.7881 -2.7657 C 0 0 0 0 0 0 -3.7020 1.6079 -3.4951 S 0 0 0 0 0 0 -1.6959 1.2126 -1.6572 N 0 0 0 0 0 0 -2.3143 0.2113 -0.8500 C 0 0 0 0 0 0 -1.7312 -1.0704 -0.7198 C 0 0 0 0 0 0 -2.3227 -2.0370 0.1164 C 0 0 0 0 0 0 -3.5012 -1.7346 0.8226 C 0 0 0 0 0 0 -4.0919 -0.4648 0.6917 C 0 0 0 0 0 0 -3.5025 0.5054 -0.1417 C 0 0 0 0 0 0 -4.0688 -2.6654 1.6237 F 0 0 0 0 0 0 -2.0056 4.5596 6.8936 H 0 0 0 0 0 0 -2.7666 4.0457 8.3939 H 0 0 0 0 0 0 -1.2915 3.2710 7.8506 H 0 0 0 0 0 0 -5.0992 2.6391 5.8650 H 0 0 0 0 0 0 -4.9563 3.6336 7.2998 H 0 0 0 0 0 0 -4.3095 4.2173 5.7794 H 0 0 0 0 0 0 -2.4425 0.9619 7.9611 H 0 0 0 0 0 0 -3.9273 1.7167 8.5073 H 0 0 0 0 0 0 -3.9374 0.6867 7.0814 H 0 0 0 0 0 0 -0.6224 1.4400 6.5960 H 0 0 0 0 0 0 0.6505 0.6932 4.6271 H 0 0 0 0 0 0 -2.5195 2.0926 2.0548 H 0 0 0 0 0 0 -3.7843 2.8414 3.9890 H 0 0 0 0 0 0 -0.7577 2.4312 0.9433 H 0 0 0 0 0 0 0.7138 0.2409 -0.4607 H 0 0 0 0 0 0 1.4205 1.8343 -0.4340 H 0 0 0 0 0 0 -0.8303 -1.3261 -1.2576 H 0 0 0 0 0 0 -1.8744 -3.0140 0.2205 H 0 0 0 0 0 0 -4.9989 -0.2399 1.2327 H 0 0 0 0 0 0 -3.9687 1.4758 -0.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04059224 > 11.0443 > 9.11603e-05 > 1 > ZINC04059224-5153 $$$$ ZINC04059268 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.2929 12.2927 -5.5818 C 0 0 0 0 0 0 6.9339 11.0098 -4.8225 C 0 0 0 0 0 0 5.9175 10.1413 -5.5791 C 0 0 0 0 0 0 5.5559 8.8577 -4.8230 C 0 0 0 0 0 0 4.6166 8.1303 -5.6007 O 0 0 0 0 0 0 4.1442 6.9338 -5.1075 C 0 0 0 0 0 0 3.2008 6.2482 -5.8971 C 0 0 0 0 0 0 2.6615 5.0182 -5.4733 C 0 0 0 0 0 0 3.0683 4.4432 -4.2517 C 0 0 0 0 0 0 4.0029 5.1341 -3.4465 C 0 0 0 0 0 0 4.5401 6.3657 -3.8712 C 0 0 0 0 0 0 2.4689 3.1428 -3.8030 C 0 0 0 0 0 0 1.3127 2.8397 -4.0843 O 0 0 0 0 0 0 3.2907 2.3392 -3.1214 N 0 0 0 0 0 0 2.8982 1.0711 -2.5161 C 0 0 0 0 0 0 3.2887 1.0361 -1.0485 C 0 0 0 0 0 0 4.2239 0.3278 -0.5229 N 0 0 0 0 0 0 4.1548 0.7172 0.7724 N 0 0 0 0 0 0 4.7648 0.3128 1.4692 H 0 0 0 0 0 0 3.2147 1.6427 1.0492 C 0 0 0 0 0 0 2.8978 2.3029 2.5416 S 0 0 0 0 0 0 2.6435 1.8708 -0.1523 N 0 0 0 0 0 0 1.5275 2.7163 -0.4056 C 0 0 0 0 0 0 1.7212 4.1149 -0.4662 C 0 0 0 0 0 0 0.6409 4.9685 -0.7586 C 0 0 0 0 0 0 -0.6399 4.4299 -0.9839 C 0 0 0 0 0 0 -0.8415 3.0381 -0.9081 C 0 0 0 0 0 0 0.2346 2.1778 -0.6170 C 0 0 0 0 0 0 -0.0582 0.4765 -0.5114 Cl 0 0 0 0 0 0 7.7332 12.0671 -6.5537 H 0 0 0 0 0 0 6.4117 12.9128 -5.7495 H 0 0 0 0 0 0 8.0147 12.8880 -5.0217 H 0 0 0 0 0 0 6.5329 11.2727 -3.8426 H 0 0 0 0 0 0 7.8424 10.4345 -4.6394 H 0 0 0 0 0 0 6.3172 9.8776 -6.5591 H 0 0 0 0 0 0 5.0084 10.7154 -5.7623 H 0 0 0 0 0 0 5.1274 9.1091 -3.8514 H 0 0 0 0 0 0 6.4539 8.2598 -4.6588 H 0 0 0 0 0 0 2.8839 6.6754 -6.8375 H 0 0 0 0 0 0 1.9303 4.5129 -6.0891 H 0 0 0 0 0 0 4.3055 4.7356 -2.4896 H 0 0 0 0 0 0 5.2506 6.8597 -3.2265 H 0 0 0 0 0 0 4.2376 2.6528 -2.9829 H 0 0 0 0 0 0 3.4056 0.2616 -3.0413 H 0 0 0 0 0 0 1.8308 0.8726 -2.6183 H 0 0 0 0 0 0 2.7002 4.5373 -0.2946 H 0 0 0 0 0 0 0.7949 6.0368 -0.8129 H 0 0 0 0 0 0 -1.4695 5.0835 -1.2125 H 0 0 0 0 0 0 -1.8256 2.6262 -1.0754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC04059268 > 15.5603 > 7.34757e-05 > 1 > ZINC04059268-5154 $$$$ ZINC04066730 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.2059 5.3208 -0.0167 C 0 0 0 0 0 0 7.1455 3.8092 0.0484 C 0 0 0 0 0 0 8.2653 3.0503 0.0911 C 0 0 0 0 0 0 8.1623 1.5953 0.1541 C 0 0 0 0 0 0 9.1207 0.8284 0.1954 O 0 0 0 0 0 0 6.9022 1.1165 0.1652 N 0 0 0 0 0 0 6.8283 0.1160 0.2093 H 0 0 0 0 0 0 5.7655 1.9265 0.1197 C 0 0 0 0 0 0 5.8774 3.2168 0.0644 N 0 0 0 0 0 0 4.5767 1.2129 0.1411 N 0 0 0 0 0 0 3.3857 1.8086 0.1057 N 0 0 0 0 0 0 2.2944 1.1137 0.1368 C 0 0 0 0 0 0 1.0259 1.8890 0.1192 C 0 0 0 0 0 0 -0.1069 1.4377 -0.6006 C 0 0 0 0 0 0 -1.3005 2.1864 -0.6126 C 0 0 0 0 0 0 -1.3768 3.4029 0.0901 C 0 0 0 0 0 0 -0.2560 3.8724 0.7990 C 0 0 0 0 0 0 0.9365 3.1225 0.8096 C 0 0 0 0 0 0 2.4222 -0.3000 0.1905 N 0 0 0 0 0 0 1.4086 -1.0130 0.3137 N 0 0 0 0 0 0 1.5888 -2.4158 0.3263 C 0 0 0 0 0 0 2.7843 -3.0495 -0.0960 C 0 0 0 0 0 0 2.8903 -4.4542 -0.0626 C 0 0 0 0 0 0 1.8086 -5.2341 0.3871 C 0 0 0 0 0 0 0.6174 -4.6103 0.8017 C 0 0 0 0 0 0 0.5080 -3.2062 0.7688 C 0 0 0 0 0 0 1.9557 -7.1295 0.4305 Br 0 0 0 0 0 0 6.2087 5.7491 -0.1257 H 0 0 0 0 0 0 7.6506 5.7221 0.8942 H 0 0 0 0 0 0 7.8075 5.6424 -0.8671 H 0 0 0 0 0 0 9.2422 3.5100 0.0793 H 0 0 0 0 0 0 4.5699 0.2064 0.2006 H 0 0 0 0 0 0 -0.0670 0.5184 -1.1658 H 0 0 0 0 0 0 -2.1565 1.8299 -1.1675 H 0 0 0 0 0 0 -2.2910 3.9795 0.0791 H 0 0 0 0 0 0 -0.3073 4.8105 1.3330 H 0 0 0 0 0 0 1.7891 3.5015 1.3566 H 0 0 0 0 0 0 3.6245 -2.4754 -0.4559 H 0 0 0 0 0 0 3.8004 -4.9387 -0.3849 H 0 0 0 0 0 0 -0.2118 -5.2119 1.1444 H 0 0 0 0 0 0 -0.4108 -2.7358 1.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04066730 > 3.89325 > 6.12504e-05 > 1 > ZINC04066730-5155 $$$$ ZINC04066730 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.9687 5.3200 -0.1753 C 0 0 0 0 0 0 7.0554 3.8108 -0.0487 C 0 0 0 0 0 0 8.2208 3.1357 0.0022 C 0 0 0 0 0 0 8.2040 1.6745 0.1232 C 0 0 0 0 0 0 9.2475 1.0312 0.1715 O 0 0 0 0 0 0 6.9531 1.0411 0.1811 N 0 0 0 0 0 0 4.9747 3.6257 -0.0317 H 0 0 0 0 0 0 5.8730 1.7496 0.1282 C 0 0 0 0 0 0 5.8525 3.1305 0.0135 N 0 0 0 0 0 0 4.6427 1.1314 0.1843 N 0 0 0 0 0 0 3.4675 1.7664 0.1626 N 0 0 0 0 0 0 2.3637 1.0890 0.1866 C 0 0 0 0 0 0 1.1107 1.8839 0.1765 C 0 0 0 0 0 0 0.0080 1.5039 -0.6251 C 0 0 0 0 0 0 -1.1735 2.2713 -0.6348 C 0 0 0 0 0 0 -1.2661 3.4326 0.1545 C 0 0 0 0 0 0 -0.1747 3.8277 0.9501 C 0 0 0 0 0 0 1.0066 3.0600 0.9578 C 0 0 0 0 0 0 2.4572 -0.3268 0.2206 N 0 0 0 0 0 0 1.4239 -1.0159 0.3119 N 0 0 0 0 0 0 1.5677 -2.4237 0.3295 C 0 0 0 0 0 0 2.8135 -3.0843 0.1786 C 0 0 0 0 0 0 2.8763 -4.4917 0.2049 C 0 0 0 0 0 0 1.7029 -5.2485 0.3801 C 0 0 0 0 0 0 0.4639 -4.5985 0.5292 C 0 0 0 0 0 0 0.3976 -3.1916 0.5034 C 0 0 0 0 0 0 1.7904 -7.1479 0.4143 Br 0 0 0 0 0 0 5.9372 5.6726 -0.2011 H 0 0 0 0 0 0 7.4686 5.7975 0.6684 H 0 0 0 0 0 0 7.4617 5.6494 -1.0909 H 0 0 0 0 0 0 9.1698 3.6485 -0.0453 H 0 0 0 0 0 0 4.6501 0.1216 0.2523 H 0 0 0 0 0 0 0.0645 0.6246 -1.2504 H 0 0 0 0 0 0 -2.0083 1.9703 -1.2516 H 0 0 0 0 0 0 -2.1726 4.0214 0.1475 H 0 0 0 0 0 0 -0.2438 4.7200 1.5560 H 0 0 0 0 0 0 1.8337 3.3746 1.5783 H 0 0 0 0 0 0 3.7306 -2.5312 0.0404 H 0 0 0 0 0 0 3.8256 -4.9943 0.0902 H 0 0 0 0 0 0 -0.4346 -5.1825 0.6637 H 0 0 0 0 0 0 -0.5585 -2.7018 0.6197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 31 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04066730 > -8.13647 > 8.40014e-05 > 1 > ZINC04066730-5156 $$$$ ZINC04077727 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.8247 3.7329 5.5097 C 0 0 0 0 0 0 -2.3268 2.4299 5.3349 C 0 0 0 0 0 0 -1.9900 1.6886 4.1855 C 0 0 0 0 0 0 -1.1392 2.2455 3.1994 C 0 0 0 0 0 0 -0.6485 3.5569 3.3803 C 0 0 0 0 0 0 -0.9862 4.2966 4.5302 C 0 0 0 0 0 0 -0.7619 1.5729 2.0052 N 0 0 0 0 0 0 -0.8607 0.2741 1.6709 C 0 0 0 0 0 0 -1.3201 -0.6017 2.3989 O 0 0 0 0 0 0 -0.3499 -0.1145 0.2823 C 0 0 0 0 0 0 0.5310 1.2146 -0.6141 S 0 0 0 0 0 0 0.9408 0.3408 -2.0883 C 0 0 0 0 0 0 0.5690 -0.9137 -2.3646 N 0 0 0 0 0 0 1.0347 -1.3415 -3.5998 N 0 0 0 0 0 0 1.7456 -0.3941 -4.2239 C 0 0 0 0 0 0 1.9063 1.1140 -3.3384 S 0 0 0 0 0 0 2.3453 -0.5539 -5.4987 N 0 0 0 0 0 0 2.3059 -1.6088 -6.3288 C 0 0 0 0 0 0 1.7042 -2.6556 -6.1060 O 0 0 0 0 0 0 3.0802 -1.4523 -7.6467 C 0 0 0 0 0 0 2.1301 -1.5584 -8.8590 C 0 0 0 0 0 0 2.8943 -1.4273 -10.1879 C 0 0 0 0 0 0 4.0187 -2.4706 -10.2865 C 0 0 0 0 0 0 4.9693 -2.3821 -9.0819 C 0 0 0 0 0 0 4.1991 -2.5104 -7.7562 C 0 0 0 0 0 0 -2.0848 4.2989 6.3927 H 0 0 0 0 0 0 -2.9743 1.9947 6.0822 H 0 0 0 0 0 0 -2.4035 0.6968 4.0826 H 0 0 0 0 0 0 -0.0032 4.0072 2.6403 H 0 0 0 0 0 0 -0.6015 5.2975 4.6611 H 0 0 0 0 0 0 -0.3067 2.1349 1.3009 H 0 0 0 0 0 0 -1.2032 -0.4463 -0.3102 H 0 0 0 0 0 0 0.3139 -0.9729 0.3933 H 0 0 0 0 0 0 2.8730 0.2358 -5.8280 H 0 0 0 0 0 0 3.5452 -0.4657 -7.6671 H 0 0 0 0 0 0 1.6066 -2.5165 -8.8365 H 0 0 0 0 0 0 1.3576 -0.7905 -8.8011 H 0 0 0 0 0 0 3.3148 -0.4246 -10.2748 H 0 0 0 0 0 0 2.2052 -1.5456 -11.0252 H 0 0 0 0 0 0 4.5764 -2.3325 -11.2136 H 0 0 0 0 0 0 3.5847 -3.4706 -10.3355 H 0 0 0 0 0 0 5.5065 -1.4332 -9.1066 H 0 0 0 0 0 0 5.7254 -3.1655 -9.1487 H 0 0 0 0 0 0 4.8906 -2.4161 -6.9178 H 0 0 0 0 0 0 3.7701 -3.5119 -7.6832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04077727 > -4.62766 > 0.000109524 > 1 > ZINC04077727-5157 $$$$ ZINC04079379 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.7539 3.3041 -0.4679 C 0 0 0 0 0 0 0.9552 2.0550 0.3939 C 0 0 0 0 0 0 0.0057 1.0732 0.0178 O 0 0 0 0 0 0 0.0061 -0.1129 0.6467 C 0 0 0 0 0 0 0.7830 -0.4316 1.5481 O 0 0 0 0 0 0 -1.0822 -1.0554 0.1142 C 0 0 1 0 0 0 -2.0121 -0.4914 0.1833 H 0 0 0 0 0 0 -0.8240 -1.4267 -1.3572 C 0 0 0 0 0 0 -1.2396 -2.5532 1.1497 S 0 0 0 0 0 0 -2.9251 -2.9727 0.8587 C 0 0 0 0 0 0 -3.7757 -2.2781 0.0931 N 0 0 0 0 0 0 -5.0382 -2.8518 0.0500 N 0 0 0 0 0 0 -5.1083 -3.9614 0.7955 C 0 0 0 0 0 0 -3.6140 -4.4115 1.5995 S 0 0 0 0 0 0 -6.2712 -4.7586 0.9218 N 0 0 0 0 0 0 -7.5205 -4.5031 0.5054 C 0 0 0 0 0 0 -7.9106 -3.4365 0.0374 O 0 0 0 0 0 0 -8.4940 -5.6153 0.7705 C 0 0 0 0 0 0 -8.1163 -6.9710 0.6187 C 0 0 0 0 0 0 -9.0455 -8.0014 0.8639 C 0 0 0 0 0 0 -10.3634 -7.6887 1.2527 C 0 0 0 0 0 0 -11.2971 -8.7163 1.5000 C 0 0 0 0 0 0 -12.6147 -8.3962 1.8819 C 0 0 0 0 0 0 -13.0031 -7.0490 2.0161 C 0 0 0 0 0 0 -12.0744 -6.0189 1.7694 C 0 0 0 0 0 0 -10.7537 -6.3339 1.3889 C 0 0 0 0 0 0 -9.8208 -5.3066 1.1417 C 0 0 0 0 0 0 0.8859 3.0757 -1.5257 H 0 0 0 0 0 0 -0.2470 3.7150 -0.3343 H 0 0 0 0 0 0 1.4723 4.0790 -0.2005 H 0 0 0 0 0 0 0.8348 2.3018 1.4498 H 0 0 0 0 0 0 1.9652 1.6642 0.2610 H 0 0 0 0 0 0 -1.6318 -2.0384 -1.7579 H 0 0 0 0 0 0 -0.7507 -0.5386 -1.9858 H 0 0 0 0 0 0 0.1045 -1.9886 -1.4640 H 0 0 0 0 0 0 -6.1551 -5.6368 1.3969 H 0 0 0 0 0 0 -7.1197 -7.2358 0.2972 H 0 0 0 0 0 0 -8.7458 -9.0325 0.7439 H 0 0 0 0 0 0 -11.0094 -9.7523 1.3966 H 0 0 0 0 0 0 -13.3288 -9.1849 2.0700 H 0 0 0 0 0 0 -14.0144 -6.8044 2.3069 H 0 0 0 0 0 0 -12.3806 -4.9879 1.8726 H 0 0 0 0 0 0 -10.1189 -4.2713 1.2371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC04079379 > 6_R_9_4_8_7 > -8.42558 > 8.25e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC04079379-5158 $$$$ ZINC04082791 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2796 -5.0579 -7.9274 C 0 0 0 0 0 0 -3.3625 -3.7753 -7.0982 C 0 0 0 0 0 0 -2.7664 -4.0228 -5.8336 O 0 0 0 0 0 0 -2.7519 -3.0051 -4.9041 C 0 0 0 0 0 0 -3.2537 -1.7018 -5.1420 C 0 0 0 0 0 0 -3.1867 -0.7203 -4.1354 C 0 0 0 0 0 0 -2.6237 -1.0267 -2.8832 C 0 0 0 0 0 0 -2.1314 -2.3216 -2.6233 C 0 0 0 0 0 0 -2.1918 -3.3005 -3.6443 C 0 0 0 0 0 0 -1.5569 -2.5533 -1.3456 N 0 0 0 0 0 0 -1.3969 -3.7119 -0.6803 C 0 0 0 0 0 0 -1.7570 -4.8076 -1.1028 O 0 0 0 0 0 0 -0.7456 -3.6362 0.7106 C 0 0 2 0 0 0 -0.1777 -4.5603 0.8213 H 0 0 0 0 0 0 -1.7935 -3.5904 1.8305 C 0 0 0 0 0 0 -2.5878 -2.2719 1.8727 C 0 0 0 0 0 0 -3.8097 -2.3419 1.9737 O 0 0 0 0 0 0 -1.9003 -1.0628 1.8555 N 0 0 0 0 0 0 -0.6500 -0.9948 1.5269 C 0 0 0 0 0 0 0.4540 -2.2956 0.9140 S 0 0 0 0 0 0 0.0645 0.1910 1.5699 N 0 0 0 0 0 0 -0.2300 1.4533 1.9435 C 0 0 0 0 0 0 -1.4835 2.0427 1.6611 C 0 0 0 0 0 0 -1.7496 3.3707 2.0465 C 0 0 0 0 0 0 -0.7637 4.1230 2.7122 C 0 0 0 0 0 0 0.4889 3.5447 2.9916 C 0 0 0 0 0 0 0.7554 2.2161 2.6068 C 0 0 0 0 0 0 -3.8046 -5.8753 -7.4327 H 0 0 0 0 0 0 -3.7268 -4.9176 -8.9114 H 0 0 0 0 0 0 -2.2428 -5.3636 -8.0691 H 0 0 0 0 0 0 -4.4071 -3.4839 -6.9768 H 0 0 0 0 0 0 -2.8386 -2.9698 -7.6150 H 0 0 0 0 0 0 -3.6918 -1.4286 -6.0895 H 0 0 0 0 0 0 -3.5699 0.2716 -4.3249 H 0 0 0 0 0 0 -2.5837 -0.2603 -2.1220 H 0 0 0 0 0 0 -1.8046 -4.2957 -3.4846 H 0 0 0 0 0 0 -1.3083 -1.7283 -0.8215 H 0 0 0 0 0 0 -2.4928 -4.4205 1.7130 H 0 0 0 0 0 0 -1.3153 -3.7360 2.7992 H 0 0 0 0 0 0 1.0590 0.0935 1.4360 H 0 0 0 0 0 0 -2.2527 1.4811 1.1505 H 0 0 0 0 0 0 -2.7131 3.8097 1.8320 H 0 0 0 0 0 0 -0.9695 5.1414 3.0097 H 0 0 0 0 0 0 1.2454 4.1206 3.5045 H 0 0 0 0 0 0 1.7218 1.7917 2.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04082791 > 13_S_20_11_15_14 > -14.8992 > 0.000106026 > 1 > 13_S_20_11_15_14 > 13_S_20_11_15_14 > ZINC04082791-5159 $$$$ ZINC04083323 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -8.2830 -6.3960 0.6643 C 0 0 0 0 0 0 -6.8187 -5.9817 0.6206 C 0 0 0 0 0 0 -5.9533 -6.7934 0.9360 O 0 0 0 0 0 0 -6.5759 -4.7133 0.2468 N 0 0 0 0 0 0 -5.3239 -4.0533 0.1103 C 0 0 0 0 0 0 -4.1096 -4.7345 -0.1375 C 0 0 0 0 0 0 -2.9070 -4.0173 -0.2744 C 0 0 0 0 0 0 -2.8864 -2.6134 -0.1738 C 0 0 0 0 0 0 -4.1056 -1.9285 0.0532 C 0 0 0 0 0 0 -5.3111 -2.6453 0.1884 C 0 0 0 0 0 0 -1.6611 -1.9996 -0.3106 O 0 0 0 0 0 0 -1.5808 -0.5984 -0.1117 C 0 0 0 0 0 0 -0.0922 -0.2408 -0.2268 C 0 0 1 0 0 0 0.3225 -0.7158 -1.1182 H 0 0 0 0 0 0 0.1745 1.2742 -0.2538 C 0 0 0 0 0 0 1.8469 2.8001 0.7786 C 0 0 0 0 0 0 3.3190 2.9101 1.2092 C 0 0 0 0 0 0 4.2282 2.7019 0.0805 N 0 0 0 0 0 0 3.9892 1.4745 -0.6801 C 0 0 0 0 0 0 2.5152 1.3520 -1.1065 C 0 0 0 0 0 0 5.3018 3.5021 -0.1451 C 0 0 0 0 0 0 6.5405 2.9528 -0.5526 C 0 0 0 0 0 0 7.6532 3.7843 -0.7880 C 0 0 0 0 0 0 7.5416 5.1772 -0.6219 C 0 0 0 0 0 0 6.3154 5.7358 -0.2192 C 0 0 0 0 0 0 5.2044 4.9037 0.0184 C 0 0 0 0 0 0 6.1659 7.4417 -0.0203 Cl 0 0 0 0 0 0 0.5767 -0.7348 0.9202 O 0 0 0 0 0 0 -8.7500 -6.2651 -0.3118 H 0 0 0 0 0 0 -8.3706 -7.4470 0.9421 H 0 0 0 0 0 0 -8.8278 -5.8055 1.4007 H 0 0 0 0 0 0 -7.3945 -4.1459 0.0980 H 0 0 0 0 0 0 -4.0783 -5.8104 -0.2307 H 0 0 0 0 0 0 -1.9906 -4.5590 -0.4572 H 0 0 0 0 0 0 -4.1498 -0.8535 0.1286 H 0 0 0 0 0 0 -6.2279 -2.1016 0.3649 H 0 0 0 0 0 0 -1.9824 -0.3046 0.8604 H 0 0 0 0 0 0 -2.1513 -0.0870 -0.8891 H 0 0 0 0 0 0 -0.1183 1.7191 -1.2066 H 0 0 0 0 0 0 -0.4478 1.7434 0.5109 H 0 0 0 0 0 0 1.5836 3.6450 0.1395 H 0 0 0 0 0 0 1.2113 2.8593 1.6638 H 0 0 0 0 0 0 3.5414 2.1558 1.9664 H 0 0 0 0 0 0 3.4911 3.8688 1.7002 H 0 0 0 0 0 0 4.2840 0.6182 -0.0704 H 0 0 0 0 0 0 4.6136 1.4460 -1.5752 H 0 0 0 0 0 0 2.3588 0.3799 -1.5754 H 0 0 0 0 0 0 2.2917 2.1068 -1.8630 H 0 0 0 0 0 0 6.6651 1.8866 -0.6718 H 0 0 0 0 0 0 8.5967 3.3537 -1.0920 H 0 0 0 0 0 0 8.3938 5.8177 -0.8017 H 0 0 0 0 0 0 4.2762 5.3700 0.3093 H 0 0 0 0 0 0 0.2593 -1.6238 1.0695 H 0 0 0 0 0 0 1.6032 1.5292 0.0522 N 0 3 0 0 0 0 1.8113 0.7748 0.7026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 28 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 54 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04083323 > 13_R_28_12_15_14 > 35.4306 > 6.24453e-05 > 1 > 13_R_28_12_15_14 > 13_R_28_12_15_14 > ZINC04083323-5160 $$$$ ZINC04086270 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6073 -3.6400 1.5323 C 0 0 0 0 0 0 -0.4667 -2.3097 1.0566 O 0 0 0 0 0 0 -1.3756 -1.8375 0.1310 C 0 0 0 0 0 0 -2.2927 -2.6853 -0.5429 C 0 0 0 0 0 0 -3.1836 -2.1683 -1.5017 C 0 0 0 0 0 0 -3.1745 -0.7965 -1.8041 C 0 0 0 0 0 0 -2.2706 0.0562 -1.1456 C 0 0 0 0 0 0 -1.3674 -0.4521 -0.1828 C 0 0 0 0 0 0 -0.4374 0.5009 0.5129 C 0 0 0 0 0 0 -0.3231 0.5370 1.7359 O 0 0 0 0 0 0 0.2466 1.3133 -0.3008 N 0 0 0 0 0 0 1.1558 2.3571 0.1595 C 0 0 0 0 0 0 0.3861 3.5824 0.6443 C 0 0 0 0 0 0 -0.3739 4.3264 -0.0815 N 0 0 0 0 0 0 -0.7923 5.2482 0.8217 N 0 0 0 0 0 0 -1.4172 5.9940 0.5505 H 0 0 0 0 0 0 -0.3106 5.0957 2.0716 C 0 0 0 0 0 0 -0.6249 6.0807 3.3730 S 0 0 0 0 0 0 0.4543 3.9912 1.9633 N 0 0 0 0 0 0 1.2635 3.3649 3.0174 C 0 0 0 0 0 0 2.7527 3.6626 2.9111 C 0 0 0 0 0 0 3.6813 2.6101 3.0514 C 0 0 0 0 0 0 5.0627 2.8629 2.9451 C 0 0 0 0 0 0 5.5231 4.1713 2.7034 C 0 0 0 0 0 0 4.6011 5.2272 2.5721 C 0 0 0 0 0 0 3.2197 4.9746 2.6773 C 0 0 0 0 0 0 0.1115 -3.8111 2.3336 H 0 0 0 0 0 0 -1.6034 -3.8163 1.9407 H 0 0 0 0 0 0 -0.4023 -4.3674 0.7461 H 0 0 0 0 0 0 -2.3297 -3.7455 -0.3463 H 0 0 0 0 0 0 -3.8767 -2.8275 -2.0040 H 0 0 0 0 0 0 -3.8648 -0.3980 -2.5341 H 0 0 0 0 0 0 -2.2868 1.1132 -1.3701 H 0 0 0 0 0 0 0.0920 1.2165 -1.2910 H 0 0 0 0 0 0 1.8233 1.9550 0.9195 H 0 0 0 0 0 0 1.7943 2.6569 -0.6710 H 0 0 0 0 0 0 0.9271 3.6972 4.0000 H 0 0 0 0 0 0 1.0940 2.2879 3.0140 H 0 0 0 0 0 0 3.3374 1.6028 3.2404 H 0 0 0 0 0 0 5.7693 2.0528 3.0535 H 0 0 0 0 0 0 6.5830 4.3662 2.6264 H 0 0 0 0 0 0 4.9531 6.2336 2.3972 H 0 0 0 0 0 0 2.5245 5.7965 2.5873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04086270 > 15.3416 > 9.33184e-05 > 1 > ZINC04086270-5161 $$$$ ZINC04087023 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0037 1.2656 0.2215 C 0 0 0 0 0 0 0.3265 0.8252 0.0888 C 0 0 0 0 0 0 1.3786 1.7601 0.0468 C 0 0 0 0 0 0 1.1007 3.1420 0.1347 C 0 0 0 0 0 0 -0.2347 3.5795 0.2773 C 0 0 0 0 0 0 -1.2838 2.6415 0.3183 C 0 0 0 0 0 0 2.2321 4.1490 0.0635 C 0 0 0 0 0 0 3.9744 5.0828 -1.4300 C 0 0 0 0 0 0 4.5512 5.0197 -2.8599 C 0 0 0 0 0 0 3.5072 5.3559 -3.8905 C 0 0 0 0 0 0 2.1817 5.2999 -3.5575 C 0 0 0 0 0 0 1.1655 5.6999 -4.9028 S 0 0 0 0 0 0 2.5484 5.9302 -5.9615 C 0 0 0 0 0 0 3.7273 5.7253 -5.2617 C 0 0 0 0 0 0 5.1014 5.8241 -5.8501 C 0 0 0 0 0 0 6.0055 5.0569 -5.5461 O 0 0 0 0 0 0 5.3146 6.8523 -6.6626 N 0 0 0 0 0 0 2.4045 6.2005 -7.2882 N 0 0 0 0 0 0 1.4546 6.9486 -7.8753 C 0 0 0 0 0 0 0.5793 7.5564 -7.2635 O 0 0 0 0 0 0 1.5088 6.9843 -9.3766 C 0 0 0 0 0 0 2.7409 6.9218 -10.0733 C 0 0 0 0 0 0 2.7643 6.9726 -11.4820 C 0 0 0 0 0 0 1.5641 7.0959 -12.2060 C 0 0 0 0 0 0 0.3378 7.1748 -11.5218 C 0 0 0 0 0 0 0.3111 7.1243 -10.1136 C 0 0 0 0 0 0 1.5919 7.1436 -13.5574 F 0 0 0 0 0 0 1.6292 4.9550 -2.2126 C 0 0 0 0 0 0 -1.8105 0.5460 0.2588 H 0 0 0 0 0 0 0.5353 -0.2345 0.0268 H 0 0 0 0 0 0 2.3927 1.3962 -0.0438 H 0 0 0 0 0 0 -0.4734 4.6309 0.3618 H 0 0 0 0 0 0 -2.3074 2.9730 0.4309 H 0 0 0 0 0 0 1.9274 5.0965 0.5125 H 0 0 0 0 0 0 3.0568 3.7703 0.6704 H 0 0 0 0 0 0 3.8189 6.1239 -1.1395 H 0 0 0 0 0 0 4.7049 4.6689 -0.7328 H 0 0 0 0 0 0 5.4015 5.7004 -2.9329 H 0 0 0 0 0 0 4.9523 4.0242 -3.0585 H 0 0 0 0 0 0 4.5890 7.5342 -6.8223 H 0 0 0 0 0 0 6.2437 6.9753 -7.0376 H 0 0 0 0 0 0 3.0757 5.7892 -7.9187 H 0 0 0 0 0 0 3.6797 6.8465 -9.5459 H 0 0 0 0 0 0 3.7015 6.9237 -12.0172 H 0 0 0 0 0 0 -0.5806 7.2782 -12.0812 H 0 0 0 0 0 0 -0.6365 7.1944 -9.5970 H 0 0 0 0 0 0 0.7942 4.2621 -2.3309 H 0 0 0 0 0 0 1.2275 5.8581 -1.7496 H 0 0 0 0 0 0 2.6771 4.3551 -1.3372 N 0 3 2 0 0 0 2.8410 3.4314 -1.7127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04087023 > 49_S_28_7_8_50 > 19.1617 > 9.76707e-05 > 1 > 49_S_28_7_8_50 > 49_S_28_7_8_50 > ZINC04087023-5162 $$$$ ZINC04087028 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5196 7.3182 -13.6773 C 0 0 0 0 0 0 1.4998 7.2376 -12.1646 C 0 0 0 0 0 0 0.2774 7.3212 -11.4691 C 0 0 0 0 0 0 0.2584 7.2518 -10.0627 C 0 0 0 0 0 0 1.4577 7.0892 -9.3355 C 0 0 0 0 0 0 2.6849 7.0247 -10.0393 C 0 0 0 0 0 0 2.7035 7.0942 -11.4463 C 0 0 0 0 0 0 1.4123 7.0298 -7.8358 C 0 0 0 0 0 0 0.5518 7.6393 -7.2040 O 0 0 0 0 0 0 2.3560 6.2576 -7.2712 N 0 0 0 0 0 0 2.5137 5.9700 -5.9502 C 0 0 0 0 0 0 3.6992 5.7526 -5.2655 C 0 0 0 0 0 0 3.4915 5.3681 -3.8965 C 0 0 0 0 0 0 2.1691 5.3108 -3.5515 C 0 0 0 0 0 0 1.1407 5.7279 -4.8820 S 0 0 0 0 0 0 1.6286 4.9520 -2.2055 C 0 0 0 0 0 0 3.9813 5.0671 -1.4440 C 0 0 0 0 0 0 4.5446 5.0186 -2.8798 C 0 0 0 0 0 0 2.2517 4.1194 0.0553 C 0 0 0 0 0 0 1.1200 3.1126 0.1262 C 0 0 0 0 0 0 1.3958 1.7315 0.0212 C 0 0 0 0 0 0 0.3433 0.7971 0.0630 C 0 0 0 0 0 0 -0.9853 1.2372 0.2123 C 0 0 0 0 0 0 -1.2632 2.6123 0.3261 C 0 0 0 0 0 0 -0.2136 3.5498 0.2855 C 0 0 0 0 0 0 5.0677 5.8553 -5.8669 C 0 0 0 0 0 0 5.9766 5.0899 -5.5722 O 0 0 0 0 0 0 5.2713 6.8855 -6.6794 N 0 0 0 0 0 0 1.5999 8.3572 -13.9979 H 0 0 0 0 0 0 2.3648 6.7654 -14.0883 H 0 0 0 0 0 0 0.6069 6.8985 -14.1016 H 0 0 0 0 0 0 -0.6506 7.4439 -12.0098 H 0 0 0 0 0 0 -0.6849 7.3246 -9.5387 H 0 0 0 0 0 0 3.6251 6.9336 -9.5171 H 0 0 0 0 0 0 3.6453 7.0445 -11.9745 H 0 0 0 0 0 0 3.0109 5.8464 -7.9188 H 0 0 0 0 0 0 0.7913 4.2620 -2.3237 H 0 0 0 0 0 0 1.2331 5.8507 -1.7289 H 0 0 0 0 0 0 3.8304 6.1052 -1.1409 H 0 0 0 0 0 0 4.7177 4.6444 -0.7583 H 0 0 0 0 0 0 5.3953 5.6986 -2.9533 H 0 0 0 0 0 0 4.9419 4.0246 -3.0932 H 0 0 0 0 0 0 1.9522 5.0622 0.5175 H 0 0 0 0 0 0 3.0816 3.7334 0.6503 H 0 0 0 0 0 0 2.4087 1.3679 -0.0826 H 0 0 0 0 0 0 0.5505 -0.2620 -0.0123 H 0 0 0 0 0 0 -1.7924 0.5180 0.2492 H 0 0 0 0 0 0 -2.2854 2.9435 0.4512 H 0 0 0 0 0 0 -0.4505 4.6004 0.3830 H 0 0 0 0 0 0 4.5399 7.5620 -6.8366 H 0 0 0 0 0 0 6.1951 7.0105 -7.0661 H 0 0 0 0 0 0 2.6838 4.3405 -1.3470 N 0 3 1 0 0 0 2.8424 3.4210 -1.7349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 52 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04087028 > 52_S_16_19_17_53 > 16.9638 > 8.53659e-05 > 1 > 52_S_16_19_17_53 > 52_S_16_19_17_53 > ZINC04087028-5163 $$$$ ZINC04087042 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.6331 7.3577 -14.2680 C 0 0 0 0 0 0 1.4287 7.4104 -13.5177 O 0 0 0 0 0 0 1.5093 7.3279 -12.1455 C 0 0 0 0 0 0 0.2981 7.4025 -11.4315 C 0 0 0 0 0 0 0.2827 7.3264 -10.0257 C 0 0 0 0 0 0 1.4837 7.1619 -9.3040 C 0 0 0 0 0 0 2.7057 7.1027 -10.0153 C 0 0 0 0 0 0 2.7187 7.1801 -11.4228 C 0 0 0 0 0 0 1.4441 7.0951 -7.8041 C 0 0 0 0 0 0 0.5879 7.7051 -7.1674 O 0 0 0 0 0 0 2.3869 6.3181 -7.2446 N 0 0 0 0 0 0 2.5368 6.0165 -5.9257 C 0 0 0 0 0 0 3.7179 5.7984 -5.2340 C 0 0 0 0 0 0 3.5017 5.3951 -3.8716 C 0 0 0 0 0 0 2.1769 5.3254 -3.5381 C 0 0 0 0 0 0 1.1567 5.7526 -4.8718 S 0 0 0 0 0 0 1.6278 4.9466 -2.2011 C 0 0 0 0 0 0 3.9736 5.0668 -1.4191 C 0 0 0 0 0 0 4.5486 5.0393 -2.8508 C 0 0 0 0 0 0 2.2377 4.0910 0.0548 C 0 0 0 0 0 0 1.1117 3.0767 0.1044 C 0 0 0 0 0 0 1.3968 1.6985 -0.0146 C 0 0 0 0 0 0 0.3497 0.7574 0.0072 C 0 0 0 0 0 0 -0.9827 1.1877 0.1507 C 0 0 0 0 0 0 -1.2700 2.5596 0.2786 C 0 0 0 0 0 0 -0.2259 3.5038 0.2578 C 0 0 0 0 0 0 5.0903 5.9180 -5.8226 C 0 0 0 0 0 0 6.0008 5.1520 -5.5345 O 0 0 0 0 0 0 5.2947 6.9633 -6.6154 N 0 0 0 0 0 0 3.2985 8.1834 -14.0127 H 0 0 0 0 0 0 3.1550 6.4116 -14.1185 H 0 0 0 0 0 0 2.3991 7.4401 -15.3294 H 0 0 0 0 0 0 -0.6298 7.5241 -11.9718 H 0 0 0 0 0 0 -0.6598 7.3947 -9.4998 H 0 0 0 0 0 0 3.6482 7.0091 -9.4977 H 0 0 0 0 0 0 3.6706 7.1295 -11.9290 H 0 0 0 0 0 0 3.0433 5.9094 -7.8921 H 0 0 0 0 0 0 0.7960 4.2527 -2.3345 H 0 0 0 0 0 0 1.2226 5.8368 -1.7168 H 0 0 0 0 0 0 3.8139 6.1003 -1.1045 H 0 0 0 0 0 0 4.7070 4.6402 -0.7326 H 0 0 0 0 0 0 5.3959 5.7252 -2.9091 H 0 0 0 0 0 0 4.9536 4.0504 -3.0731 H 0 0 0 0 0 0 1.9286 5.0264 0.5257 H 0 0 0 0 0 0 3.0651 3.7029 0.6519 H 0 0 0 0 0 0 2.4127 1.3422 -0.1143 H 0 0 0 0 0 0 0.5640 -0.2995 -0.0788 H 0 0 0 0 0 0 -1.7857 0.4632 0.1724 H 0 0 0 0 0 0 -2.2952 2.8831 0.3992 H 0 0 0 0 0 0 -0.4700 4.5517 0.3658 H 0 0 0 0 0 0 4.5615 7.6397 -6.7642 H 0 0 0 0 0 0 6.2216 7.1010 -6.9902 H 0 0 0 0 0 0 2.6798 4.3313 -1.3413 N 0 3 1 0 0 0 2.8471 3.4174 -1.7385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 53 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04087042 > 53_S_17_20_18_54 > 20.2096 > 0.000101974 > 1 > 53_S_17_20_18_54 > 53_S_17_20_18_54 > ZINC04087042-5164 $$$$ ZINC04087056 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.0304 6.6428 0.2882 C 0 0 0 0 0 0 6.5200 5.2318 -0.1074 C 0 0 0 0 0 0 7.8729 4.9747 0.5905 C 0 0 0 0 0 0 5.8910 2.8219 -0.3822 C 0 0 0 0 0 0 5.0208 1.6870 0.1976 C 0 0 0 0 0 0 3.5589 2.0375 0.1566 C 0 0 0 0 0 0 3.1884 3.3449 0.0057 C 0 0 0 0 0 0 1.4656 3.5268 -0.0099 S 0 0 0 0 0 0 1.2183 1.8021 0.2045 C 0 0 0 0 0 0 2.4370 1.1485 0.3008 C 0 0 0 0 0 0 2.5943 -0.3285 0.5054 C 0 0 0 0 0 0 3.4601 -0.9891 -0.0523 O 0 0 0 0 0 0 1.7841 -0.8792 1.4017 N 0 0 0 0 0 0 -0.0256 1.2498 0.2044 N 0 0 0 0 0 0 -1.1499 1.7652 0.7295 C 0 0 0 0 0 0 -1.1980 2.8294 1.3430 O 0 0 0 0 0 0 -2.3899 0.9500 0.4992 C 0 0 0 0 0 0 -2.3452 -0.4626 0.4397 C 0 0 0 0 0 0 -3.5263 -1.2036 0.2363 C 0 0 0 0 0 0 -4.7759 -0.5600 0.0996 C 0 0 0 0 0 0 -4.8145 0.8494 0.1767 C 0 0 0 0 0 0 -3.6378 1.5966 0.3785 C 0 0 0 0 0 0 -6.0099 -1.3408 -0.1102 C 0 0 0 0 0 0 -7.2028 -1.0062 0.5704 C 0 0 0 0 0 0 -8.3825 -1.7504 0.3733 C 0 0 0 0 0 0 -8.3853 -2.8436 -0.5123 C 0 0 0 0 0 0 -7.2064 -3.1890 -1.1979 C 0 0 0 0 0 0 -6.0292 -2.4421 -0.9962 C 0 0 0 0 0 0 4.1122 4.5081 -0.1550 C 0 0 0 0 0 0 5.7590 6.7027 1.3434 H 0 0 0 0 0 0 6.8114 7.3865 0.1189 H 0 0 0 0 0 0 5.1770 6.9751 -0.3042 H 0 0 0 0 0 0 6.6910 5.2420 -1.1862 H 0 0 0 0 0 0 7.7615 4.8684 1.6706 H 0 0 0 0 0 0 8.3912 4.0928 0.2160 H 0 0 0 0 0 0 8.5590 5.8072 0.4236 H 0 0 0 0 0 0 6.9333 2.5663 -0.2006 H 0 0 0 0 0 0 5.7699 2.8603 -1.4668 H 0 0 0 0 0 0 5.3196 1.4695 1.2242 H 0 0 0 0 0 0 5.2225 0.7782 -0.3711 H 0 0 0 0 0 0 1.1324 -0.3089 1.9185 H 0 0 0 0 0 0 1.8914 -1.8637 1.5968 H 0 0 0 0 0 0 -0.1349 0.3512 -0.2407 H 0 0 0 0 0 0 -1.4164 -0.9991 0.5611 H 0 0 0 0 0 0 -3.4760 -2.2825 0.2010 H 0 0 0 0 0 0 -5.7569 1.3685 0.0745 H 0 0 0 0 0 0 -3.6957 2.6748 0.4392 H 0 0 0 0 0 0 -7.2160 -0.1752 1.2605 H 0 0 0 0 0 0 -9.2852 -1.4827 0.9033 H 0 0 0 0 0 0 -9.2897 -3.4150 -0.6654 H 0 0 0 0 0 0 -7.2058 -4.0260 -1.8813 H 0 0 0 0 0 0 -5.1359 -2.7151 -1.5382 H 0 0 0 0 0 0 3.7571 5.3208 0.4800 H 0 0 0 0 0 0 4.0633 4.8616 -1.1866 H 0 0 0 0 0 0 5.5222 4.1528 0.1936 N 0 3 2 0 0 0 5.5197 4.0326 1.1969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 55 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 55 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04087056 > 55_R_2_29_4_56 > 37.4036 > 6.60966e-05 > 1 > 55_R_2_29_4_56 > 55_R_2_29_4_56 > ZINC04087056-5165 $$$$ ZINC04087093 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.8895 5.8080 -1.2899 C 0 0 0 0 0 0 6.2747 5.6949 0.1182 C 0 0 0 0 0 0 5.9118 3.2159 0.0632 C 0 0 0 0 0 0 4.9910 2.1111 0.6239 C 0 0 0 0 0 0 3.5541 2.3231 0.2162 C 0 0 0 0 0 0 3.1546 3.5478 -0.2487 C 0 0 0 0 0 0 1.4691 3.5671 -0.6462 S 0 0 0 0 0 0 1.2711 1.8900 -0.1647 C 0 0 0 0 0 0 2.4742 1.3749 0.2938 C 0 0 0 0 0 0 2.6625 -0.0267 0.7943 C 0 0 0 0 0 0 3.6684 -0.6846 0.5652 O 0 0 0 0 0 0 1.7015 -0.4988 1.5795 N 0 0 0 0 0 0 0.0852 1.2354 -0.3020 N 0 0 0 0 0 0 -1.1528 1.7494 -0.2108 C 0 0 0 0 0 0 -1.3992 2.8836 0.1941 O 0 0 0 0 0 0 -2.2572 0.7717 -0.4893 C 0 0 0 0 0 0 -2.1236 -0.2165 -1.4938 C 0 0 0 0 0 0 -3.1734 -1.1224 -1.7441 C 0 0 0 0 0 0 -4.3710 -1.0445 -1.0080 C 0 0 0 0 0 0 -4.5133 -0.0542 -0.0133 C 0 0 0 0 0 0 -3.4656 0.8535 0.2373 C 0 0 0 0 0 0 -5.3724 -1.9454 -1.2641 O 0 0 0 0 0 0 -6.6153 -1.4520 -1.5688 C 0 0 0 0 0 0 -6.8058 -0.5793 -2.6623 C 0 0 0 0 0 0 -8.0924 -0.0895 -2.9611 C 0 0 0 0 0 0 -9.1936 -0.4744 -2.1716 C 0 0 0 0 0 0 -9.0079 -1.3513 -1.0851 C 0 0 0 0 0 0 -7.7209 -1.8405 -0.7866 C 0 0 0 0 0 0 4.0306 4.7433 -0.4390 C 0 0 0 0 0 0 7.4624 4.9221 -1.5660 H 0 0 0 0 0 0 6.1395 5.9810 -2.0619 H 0 0 0 0 0 0 7.5803 6.6518 -1.3319 H 0 0 0 0 0 0 5.7705 6.6296 0.3715 H 0 0 0 0 0 0 7.0776 5.5842 0.8495 H 0 0 0 0 0 0 6.0569 3.0577 -1.0073 H 0 0 0 0 0 0 6.8960 3.1406 0.5287 H 0 0 0 0 0 0 5.0631 2.0779 1.7121 H 0 0 0 0 0 0 5.3618 1.1477 0.2713 H 0 0 0 0 0 0 0.9119 0.0773 1.8280 H 0 0 0 0 0 0 1.8123 -1.4272 1.9600 H 0 0 0 0 0 0 0.1199 0.2455 -0.4949 H 0 0 0 0 0 0 -1.2268 -0.2841 -2.0921 H 0 0 0 0 0 0 -3.0695 -1.8778 -2.5099 H 0 0 0 0 0 0 -5.4315 0.0133 0.5527 H 0 0 0 0 0 0 -3.5923 1.6162 0.9934 H 0 0 0 0 0 0 -5.9640 -0.2850 -3.2715 H 0 0 0 0 0 0 -8.2349 0.5795 -3.7974 H 0 0 0 0 0 0 -10.1813 -0.1005 -2.4018 H 0 0 0 0 0 0 -9.8528 -1.6513 -0.4821 H 0 0 0 0 0 0 -7.5794 -2.5160 0.0442 H 0 0 0 0 0 0 4.2051 4.8831 -1.5065 H 0 0 0 0 0 0 3.5228 5.6400 -0.0797 H 0 0 0 0 0 0 5.3199 4.5655 0.2838 N 0 3 2 0 0 0 5.0582 4.5769 1.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 53 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04087093 > 53_R_29_3_2_54 > 32.5763 > 5.6737e-05 > 1 > 53_R_29_3_2_54 > 53_R_29_3_2_54 > ZINC04087093-5166 $$$$ ZINC04087192 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.8825 1.1479 0.2335 C 0 0 0 0 0 0 0.4722 0.7791 0.1341 C 0 0 0 0 0 0 1.4716 1.7699 0.0863 C 0 0 0 0 0 0 1.1162 3.1359 0.1351 C 0 0 0 0 0 0 -0.2437 3.5017 0.2443 C 0 0 0 0 0 0 -1.2400 2.5080 0.2911 C 0 0 0 0 0 0 2.1914 4.2024 0.0578 C 0 0 0 0 0 0 3.9065 5.1949 -1.4289 C 0 0 0 0 0 0 4.5100 5.1299 -2.8474 C 0 0 0 0 0 0 3.4675 5.3880 -3.9014 C 0 0 0 0 0 0 2.1413 5.2691 -3.5877 C 0 0 0 0 0 0 1.1273 5.5883 -4.9556 S 0 0 0 0 0 0 2.5132 5.8754 -5.9957 C 0 0 0 0 0 0 3.6906 5.7408 -5.2767 C 0 0 0 0 0 0 5.0673 5.8980 -5.8482 C 0 0 0 0 0 0 6.0138 5.2091 -5.4884 O 0 0 0 0 0 0 5.2296 6.8929 -6.7118 N 0 0 0 0 0 0 2.3749 6.1264 -7.3262 N 0 0 0 0 0 0 1.3903 6.8134 -7.9317 C 0 0 0 0 0 0 0.5411 7.4572 -7.3191 O 0 0 0 0 0 0 1.4327 6.8697 -9.4092 C 0 0 0 0 0 0 0.7841 7.7120 -10.2756 C 0 0 0 0 0 0 1.0717 7.4408 -11.6467 C 0 0 0 0 0 0 1.9321 6.3864 -11.8117 C 0 0 0 0 0 0 2.4024 5.6981 -10.2807 S 0 0 0 0 0 0 1.5850 4.9247 -2.2448 C 0 0 0 0 0 0 -1.6488 0.3856 0.2749 H 0 0 0 0 0 0 0.7404 -0.2684 0.1017 H 0 0 0 0 0 0 2.5057 1.4612 0.0214 H 0 0 0 0 0 0 -0.5415 4.5399 0.2980 H 0 0 0 0 0 0 -2.2821 2.7847 0.3777 H 0 0 0 0 0 0 1.8273 5.1415 0.4794 H 0 0 0 0 0 0 3.0251 3.8840 0.6866 H 0 0 0 0 0 0 3.6909 6.2327 -1.1661 H 0 0 0 0 0 0 4.6459 4.8368 -0.7107 H 0 0 0 0 0 0 5.3243 5.8531 -2.9224 H 0 0 0 0 0 0 4.9661 4.1529 -3.0168 H 0 0 0 0 0 0 4.4551 7.4993 -6.9371 H 0 0 0 0 0 0 6.1511 7.0541 -7.0895 H 0 0 0 0 0 0 3.0758 5.7437 -7.9438 H 0 0 0 0 0 0 0.1176 8.5048 -9.9658 H 0 0 0 0 0 0 0.6382 8.0190 -12.4512 H 0 0 0 0 0 0 2.3079 5.9681 -12.7362 H 0 0 0 0 0 0 0.7902 4.1858 -2.3608 H 0 0 0 0 0 0 1.1282 5.8151 -1.8093 H 0 0 0 0 0 0 2.6484 4.4011 -1.3398 N 0 3 2 0 0 0 2.8675 3.4800 -1.6927 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04087192 > 46_S_26_7_8_47 > 18.1877 > 4.01767e-05 > 1 > 46_S_26_7_8_47 > 46_S_26_7_8_47 > ZINC04087192-5167 $$$$ ZINC04087350 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.5007 3.8780 2.0683 C 0 0 0 0 0 0 2.0863 4.2400 2.4434 C 0 0 0 0 0 0 1.0309 4.0621 1.5789 C 0 0 0 0 0 0 -0.4778 4.5151 2.3107 S 0 0 0 0 0 0 0.2986 4.9482 3.8165 C 0 0 0 0 0 0 1.6689 4.7853 3.7147 C 0 0 0 0 0 0 2.5836 5.1235 4.8579 C 0 0 0 0 0 0 2.2609 5.0087 6.0369 O 0 0 0 0 0 0 3.7449 5.6743 4.5286 N 0 0 0 0 0 0 -0.3750 5.3618 4.9250 N 0 0 0 0 0 0 -1.6305 5.8203 5.0541 C 0 0 0 0 0 0 -2.4465 5.9181 4.1392 O 0 0 0 0 0 0 -2.0257 6.1708 6.4628 C 0 0 0 0 0 0 -1.0775 6.6625 7.3938 C 0 0 0 0 0 0 -1.4744 6.9985 8.7040 C 0 0 0 0 0 0 -2.8190 6.8572 9.0939 C 0 0 0 0 0 0 -3.7702 6.3833 8.1722 C 0 0 0 0 0 0 -3.3758 6.0461 6.8619 C 0 0 0 0 0 0 -3.1967 7.1815 10.3524 F 0 0 0 0 0 0 1.0373 3.5445 0.1713 C 0 0 0 0 0 0 1.2634 2.0431 0.0865 C 0 0 0 0 0 0 0.4514 1.1552 0.8419 C 0 0 0 0 0 0 0.6496 -0.2427 0.7750 C 0 0 0 0 0 0 1.6695 -0.7192 -0.0627 C 0 0 0 0 0 0 2.4577 0.1376 -0.8021 C 0 0 0 0 0 0 2.2813 1.5294 -0.7543 C 0 0 0 0 0 0 3.3587 -0.5787 -1.5208 O 0 0 0 0 0 0 3.1090 -1.9267 -1.2135 C 0 0 0 0 0 0 2.0501 -2.0010 -0.2939 O 0 0 0 0 0 0 4.0475 4.7434 1.6948 H 0 0 0 0 0 0 4.0501 3.4657 2.9149 H 0 0 0 0 0 0 3.5368 3.1155 1.2916 H 0 0 0 0 0 0 3.9616 5.8296 3.5585 H 0 0 0 0 0 0 4.3675 5.9541 5.2689 H 0 0 0 0 0 0 0.1633 5.3377 5.7812 H 0 0 0 0 0 0 -0.0414 6.7945 7.1163 H 0 0 0 0 0 0 -0.7502 7.3699 9.4140 H 0 0 0 0 0 0 -4.8026 6.2823 8.4723 H 0 0 0 0 0 0 -4.1137 5.6887 6.1568 H 0 0 0 0 0 0 1.7987 4.0695 -0.4064 H 0 0 0 0 0 0 0.0870 3.7708 -0.3140 H 0 0 0 0 0 0 -0.3269 1.5477 1.4810 H 0 0 0 0 0 0 0.0385 -0.9240 1.3482 H 0 0 0 0 0 0 2.9106 2.1783 -1.3447 H 0 0 0 0 0 0 2.8409 -2.4656 -2.1230 H 0 0 0 0 0 0 4.0029 -2.3753 -0.7786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04087350 > 10.78 > 5.48224e-05 > 1 > ZINC04087350-5168 $$$$ ZINC04087359 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.4525 3.9496 2.0400 C 0 0 0 0 0 0 2.0329 4.2767 2.4270 C 0 0 0 0 0 0 0.9717 4.0535 1.5807 C 0 0 0 0 0 0 -0.5389 4.4758 2.3268 S 0 0 0 0 0 0 0.2451 4.9627 3.8128 C 0 0 0 0 0 0 1.6172 4.8303 3.6948 C 0 0 0 0 0 0 2.5405 5.2042 4.8181 C 0 0 0 0 0 0 2.2613 5.0507 6.0033 O 0 0 0 0 0 0 3.6606 5.8210 4.4629 N 0 0 0 0 0 0 -0.4225 5.3895 4.9208 N 0 0 0 0 0 0 -1.7118 5.7378 5.0760 C 0 0 0 0 0 0 -2.5234 5.8333 4.1566 O 0 0 0 0 0 0 -2.1288 6.1052 6.4483 C 0 0 0 0 0 0 -3.2575 6.7552 6.8775 C 0 0 0 0 0 0 -3.3134 6.9142 8.2947 C 0 0 0 0 0 0 -2.2270 6.3751 8.9338 C 0 0 0 0 0 0 -1.1121 5.6539 7.8032 S 0 0 0 0 0 0 0.9737 3.5118 0.1824 C 0 0 0 0 0 0 1.2467 2.0170 0.1191 C 0 0 0 0 0 0 0.4816 1.1176 0.9090 C 0 0 0 0 0 0 0.7237 -0.2743 0.8623 C 0 0 0 0 0 0 1.7393 -0.7331 0.0095 C 0 0 0 0 0 0 2.4821 0.1349 -0.7632 C 0 0 0 0 0 0 2.2615 1.5209 -0.7359 C 0 0 0 0 0 0 3.3894 -0.5652 -1.4899 O 0 0 0 0 0 0 3.1913 -1.9145 -1.1525 C 0 0 0 0 0 0 2.1561 -2.0060 -0.2077 O 0 0 0 0 0 0 3.9662 4.8223 1.6378 H 0 0 0 0 0 0 4.0267 3.5769 2.8885 H 0 0 0 0 0 0 3.5014 3.1692 1.2820 H 0 0 0 0 0 0 3.8351 6.0050 3.4894 H 0 0 0 0 0 0 4.2853 6.1287 5.1898 H 0 0 0 0 0 0 0.1372 5.4293 5.7634 H 0 0 0 0 0 0 -4.0336 7.1143 6.2168 H 0 0 0 0 0 0 -4.1397 7.4088 8.7854 H 0 0 0 0 0 0 -2.0136 6.3498 9.9931 H 0 0 0 0 0 0 1.7091 4.0507 -0.4156 H 0 0 0 0 0 0 0.0093 3.6992 -0.2916 H 0 0 0 0 0 0 -0.2940 1.4969 1.5594 H 0 0 0 0 0 0 0.1484 -0.9638 1.4619 H 0 0 0 0 0 0 2.8557 2.1790 -1.3520 H 0 0 0 0 0 0 2.9209 -2.4790 -2.0457 H 0 0 0 0 0 0 4.1090 -2.3252 -0.7300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04087359 > 14.1204 > 8.32077e-05 > 1 > ZINC04087359-5169 $$$$ ZINC04090652 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.1949 0.2740 7.9203 C 0 0 0 0 0 0 -3.0180 -0.4904 6.7363 O 0 0 0 0 0 0 -1.9800 -0.1597 5.8946 C 0 0 0 0 0 0 -1.8198 -0.9505 4.7414 C 0 0 0 0 0 0 -0.7879 -0.6895 3.8206 C 0 0 0 0 0 0 0.1052 0.3865 4.0370 C 0 0 0 0 0 0 -0.0436 1.1722 5.1992 C 0 0 0 0 0 0 -1.0773 0.9076 6.1185 C 0 0 0 0 0 0 1.1819 0.7070 3.1650 N 0 0 0 0 0 0 1.3211 0.4082 1.8612 C 0 0 0 0 0 0 0.5113 -0.2350 1.1970 O 0 0 0 0 0 0 2.5775 0.9199 1.1457 C 0 0 1 0 0 0 3.1924 1.4692 1.8617 H 0 0 0 0 0 0 3.3599 -0.2657 0.5487 C 0 0 0 0 0 0 2.7372 -0.4830 -0.8438 C 0 0 2 0 0 0 1.8817 -1.1538 -0.7413 H 0 0 0 0 0 0 2.2734 1.7685 -0.1239 C 0 0 1 0 0 0 1.1308 2.7837 -0.0908 C 0 0 0 0 0 0 -0.2612 2.5719 0.0146 C 0 0 0 0 0 0 -1.1149 3.6975 0.0145 C 0 0 0 0 0 0 -0.5890 5.0058 -0.1045 C 0 0 0 0 0 0 0.8008 5.2116 -0.2341 C 0 0 0 0 0 0 1.6283 4.0773 -0.2264 C 0 0 0 0 0 0 3.0084 4.0244 -0.3894 N 0 0 0 0 0 0 3.4213 2.7572 -0.4187 C 0 0 0 0 0 0 4.5307 2.3846 -0.7798 O 0 0 0 0 0 0 3.7211 -1.0868 -1.8615 C 0 0 0 0 0 0 3.0595 -1.5829 -3.1573 C 0 0 0 0 0 0 4.3188 -2.0158 -4.3786 S 0 0 0 0 0 0 3.2886 -2.7381 -5.6856 C 0 0 0 0 0 0 -4.0473 -0.1164 8.4763 H 0 0 0 0 0 0 -2.3212 0.2107 8.5704 H 0 0 0 0 0 0 -3.4021 1.3204 7.6925 H 0 0 0 0 0 0 -2.4979 -1.7733 4.5665 H 0 0 0 0 0 0 -0.7015 -1.3403 2.9641 H 0 0 0 0 0 0 0.6276 1.9938 5.4014 H 0 0 0 0 0 0 -1.1577 1.5379 6.9910 H 0 0 0 0 0 0 1.9022 1.2738 3.5856 H 0 0 0 0 0 0 3.3097 -1.1693 1.1609 H 0 0 0 0 0 0 4.4173 -0.0053 0.4668 H 0 0 0 0 0 0 -0.6970 1.5869 0.1028 H 0 0 0 0 0 0 -2.1844 3.5610 0.1077 H 0 0 0 0 0 0 -1.2596 5.8547 -0.1033 H 0 0 0 0 0 0 1.2011 6.2108 -0.3412 H 0 0 0 0 0 0 3.5835 4.8340 -0.5846 H 0 0 0 0 0 0 4.5074 -0.3656 -2.0949 H 0 0 0 0 0 0 4.2341 -1.9359 -1.4046 H 0 0 0 0 0 0 2.4409 -2.4594 -2.9560 H 0 0 0 0 0 0 2.4133 -0.8233 -3.5971 H 0 0 0 0 0 0 2.5680 -2.0106 -6.0594 H 0 0 0 0 0 0 3.9142 -3.0581 -6.5197 H 0 0 0 0 0 0 2.7476 -3.6087 -5.3139 H 0 0 0 0 0 0 2.2316 0.8441 -1.2718 N 0 3 0 0 0 0 1.2894 0.7817 -1.6274 H 0 0 0 0 0 0 2.8615 1.2437 -1.9568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 53 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC04090652 > 12_S_10_17_14_13 > 15_R_53_27_14_16 > 17_R_53_25_18_12 > 15.2275 > 8.185e-05 > 1 > 12_S_10_17_14_13 > 15_R_53_27_14_16 > 17_R_53_25_18_12 > 12_S_10_17_14_13 > 15_R_53_27_14_16 > 17_R_53_25_18_12 > ZINC04090652-5170 $$$$ ZINC04091821 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.2175 -0.0873 -1.3312 C 0 0 0 0 0 0 2.1863 1.3120 -0.6992 C 0 0 0 0 0 0 2.8063 2.3707 -1.6192 C 0 0 0 0 0 0 0.8390 1.6906 -0.4497 O 0 0 0 0 0 0 0.2626 1.4566 0.7519 C 0 0 0 0 0 0 0.8367 0.8982 1.6881 O 0 0 0 0 0 0 -1.1471 1.9412 0.8226 C 0 0 0 0 0 0 -1.7801 2.5699 -0.2756 C 0 0 0 0 0 0 -3.1124 3.0161 -0.1749 C 0 0 0 0 0 0 -3.8385 2.8511 1.0229 C 0 0 0 0 0 0 -3.2116 2.2148 2.1203 C 0 0 0 0 0 0 -1.8794 1.7687 2.0182 C 0 0 0 0 0 0 -5.1814 3.3167 1.0359 N 0 0 0 0 0 0 -6.0191 3.5244 2.0672 C 0 0 0 0 0 0 -5.7340 3.3367 3.2470 O 0 0 0 0 0 0 -7.4157 4.0384 1.7193 C 0 0 0 0 0 0 -7.6595 4.4817 -0.0373 S 0 0 0 0 0 0 -9.3317 5.0093 0.0448 C 0 0 0 0 0 0 -9.9347 5.4841 -1.0540 N 0 0 0 0 0 0 -9.5108 5.5754 -1.9589 H 0 0 0 0 0 0 -11.2221 5.8145 -0.6954 C 0 0 0 0 0 0 -11.2924 5.4875 0.6861 C 0 0 0 0 0 0 -10.0887 4.9778 1.1426 N 0 0 0 0 0 0 -12.5265 5.7304 1.3210 C 0 0 0 0 0 0 -13.5804 6.2704 0.5503 C 0 0 0 0 0 0 -13.3713 6.5492 -0.8203 C 0 0 0 0 0 0 -12.2070 6.3345 -1.4765 N 0 0 0 0 0 0 1.7878 -0.8299 -0.6581 H 0 0 0 0 0 0 1.6526 -0.1153 -2.2633 H 0 0 0 0 0 0 3.2401 -0.3960 -1.5488 H 0 0 0 0 0 0 2.7582 1.2989 0.2304 H 0 0 0 0 0 0 2.7801 3.3554 -1.1517 H 0 0 0 0 0 0 3.8484 2.1378 -1.8388 H 0 0 0 0 0 0 2.2704 2.4371 -2.5665 H 0 0 0 0 0 0 -1.2523 2.7170 -1.2068 H 0 0 0 0 0 0 -3.5692 3.4926 -1.0300 H 0 0 0 0 0 0 -3.7313 2.0497 3.0520 H 0 0 0 0 0 0 -1.4202 1.2876 2.8707 H 0 0 0 0 0 0 -5.5734 3.5787 0.1433 H 0 0 0 0 0 0 -8.1387 3.2718 2.0000 H 0 0 0 0 0 0 -7.6217 4.9118 2.3392 H 0 0 0 0 0 0 -12.6493 5.5050 2.3696 H 0 0 0 0 0 0 -14.5426 6.4711 1.0015 H 0 0 0 0 0 0 -14.1742 6.9627 -1.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC04091821 > -41.8837 > 4.7216e-05 > 1 > ZINC04091821-5171 $$$$ ZINC04091821 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.6716 1.1426 -1.6079 C 0 0 0 0 0 0 2.3538 1.6306 -0.1869 C 0 0 0 0 0 0 3.1082 2.9201 0.1587 C 0 0 0 0 0 0 0.9623 1.9003 -0.0773 O 0 0 0 0 0 0 0.1047 0.9550 0.3719 C 0 0 0 0 0 0 0.4496 -0.1833 0.6933 O 0 0 0 0 0 0 -1.3072 1.4346 0.4313 C 0 0 0 0 0 0 -1.6707 2.7462 0.0440 C 0 0 0 0 0 0 -3.0133 3.1670 0.1128 C 0 0 0 0 0 0 -4.0189 2.2928 0.5750 C 0 0 0 0 0 0 -3.6606 0.9776 0.9542 C 0 0 0 0 0 0 -2.3178 0.5578 0.8844 C 0 0 0 0 0 0 -5.3501 2.7902 0.5995 N 0 0 0 0 0 0 -6.4438 2.3112 1.2183 C 0 0 0 0 0 0 -6.4642 1.3002 1.9152 O 0 0 0 0 0 0 -7.7361 3.1049 1.0288 C 0 0 0 0 0 0 -7.5217 4.7539 0.2718 S 0 0 0 0 0 0 -9.2037 5.2467 0.2779 C 0 0 0 0 0 0 -10.2771 4.5442 0.6482 N 0 0 0 0 0 0 -8.8513 7.1918 -0.4676 H 0 0 0 0 0 0 -11.3409 5.4095 0.4496 C 0 0 0 0 0 0 -10.8701 6.6511 -0.0525 C 0 0 0 0 0 0 -9.5178 6.5061 -0.1466 N 0 0 0 0 0 0 -11.7802 7.6822 -0.3283 C 0 0 0 0 0 0 -13.1388 7.4107 -0.0826 C 0 0 0 0 0 0 -13.5018 6.1400 0.4181 C 0 0 0 0 0 0 -12.6262 5.1436 0.6848 N 0 0 0 0 0 0 2.1399 0.2171 -1.8314 H 0 0 0 0 0 0 2.3838 1.8817 -2.3559 H 0 0 0 0 0 0 3.7371 0.9439 -1.7246 H 0 0 0 0 0 0 2.6525 0.8645 0.5310 H 0 0 0 0 0 0 2.8744 3.2477 1.1721 H 0 0 0 0 0 0 4.1867 2.7711 0.1012 H 0 0 0 0 0 0 2.8445 3.7297 -0.5224 H 0 0 0 0 0 0 -0.9254 3.4436 -0.3100 H 0 0 0 0 0 0 -3.2608 4.1741 -0.1893 H 0 0 0 0 0 0 -4.3974 0.2666 1.2968 H 0 0 0 0 0 0 -2.0671 -0.4510 1.1822 H 0 0 0 0 0 0 -5.5105 3.6657 0.1238 H 0 0 0 0 0 0 -8.4130 2.5120 0.4127 H 0 0 0 0 0 0 -8.2153 3.2204 2.0018 H 0 0 0 0 0 0 -11.4592 8.6397 -0.7106 H 0 0 0 0 0 0 -13.8995 8.1569 -0.2709 H 0 0 0 0 0 0 -14.5404 5.9121 0.6133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 21 1 0 0 0 20 23 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC04091821 > -41.4038 > 0.000137809 > 1 > ZINC04091821-5172 $$$$ ZINC04106346 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.1616 12.2062 2.3491 C 0 0 0 0 0 0 -1.0606 11.0597 1.8834 C 0 0 0 0 0 0 -1.6610 10.4708 3.0274 O 0 0 0 0 0 0 -2.5339 9.4197 2.8324 C 0 0 0 0 0 0 -2.8526 8.8592 1.5708 C 0 0 0 0 0 0 -3.7632 7.7844 1.4719 C 0 0 0 0 0 0 -4.3591 7.2649 2.6429 C 0 0 0 0 0 0 -4.0452 7.8143 3.8993 C 0 0 0 0 0 0 -3.1380 8.8845 3.9859 C 0 0 0 0 0 0 -2.8250 9.4292 5.1926 O 0 0 0 0 0 0 -4.1036 7.1935 0.1043 C 0 0 2 0 0 0 -3.5711 7.7399 -0.6753 H 0 0 0 0 0 0 -5.6032 7.2587 -0.2177 C 0 0 0 0 0 0 -6.3563 6.1348 -0.3404 C 0 0 0 0 0 0 -7.8483 6.1402 -0.6338 C 0 0 0 0 0 0 -8.4843 7.4897 -0.2668 C 0 0 0 0 0 0 -7.6828 8.6727 -0.8348 C 0 0 0 0 0 0 -6.2005 8.5968 -0.4572 C 0 0 0 0 0 0 -5.5537 9.6423 -0.4213 O 0 0 0 0 0 0 -5.7817 4.8745 -0.2069 N 0 0 0 0 0 0 -4.4080 4.7140 -0.0789 C 0 0 0 0 0 0 -3.6513 5.8089 0.0417 N 0 0 0 0 0 0 -2.3537 5.4293 0.1089 N 0 0 0 0 0 0 -2.4716 4.1026 0.0425 C 0 0 0 0 0 0 -3.7308 3.5789 -0.0846 N 0 0 0 0 0 0 -1.3062 3.2218 0.0917 C 0 0 0 0 0 0 -1.2733 1.8516 0.0284 C 0 0 0 0 0 0 0.0472 1.3158 0.1080 C 0 0 0 0 0 0 1.0076 2.2863 0.2315 C 0 0 0 0 0 0 0.3053 3.8833 0.2529 S 0 0 0 0 0 0 -0.7383 12.9622 2.8824 H 0 0 0 0 0 0 0.6182 11.8434 3.0190 H 0 0 0 0 0 0 0.3230 12.6905 1.5013 H 0 0 0 0 0 0 -0.4645 10.3220 1.3437 H 0 0 0 0 0 0 -1.8253 11.4445 1.2066 H 0 0 0 0 0 0 -2.4126 9.2425 0.6636 H 0 0 0 0 0 0 -5.0556 6.4412 2.5833 H 0 0 0 0 0 0 -4.4972 7.4175 4.7962 H 0 0 0 0 0 0 -2.2041 10.1287 5.0381 H 0 0 0 0 0 0 -8.3482 5.3299 -0.1005 H 0 0 0 0 0 0 -7.9871 5.9512 -1.6997 H 0 0 0 0 0 0 -8.5381 7.5823 0.8194 H 0 0 0 0 0 0 -9.5128 7.5283 -0.6270 H 0 0 0 0 0 0 -8.0928 9.6164 -0.4742 H 0 0 0 0 0 0 -7.7545 8.6890 -1.9222 H 0 0 0 0 0 0 -6.3294 4.0329 -0.3097 H 0 0 0 0 0 0 -2.1509 1.2293 -0.0707 H 0 0 0 0 0 0 0.2406 0.2531 0.0731 H 0 0 0 0 0 0 2.0789 2.1680 0.3129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC04106346 > 11_R_22_13_6_12 > 14.1461 > 5.37236e-05 > 1 > 11_R_22_13_6_12 > 11_R_22_13_6_12 > ZINC04106346-5173 $$$$ ZINC04111185 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -15.1346 2.2725 -0.2508 C 0 0 0 0 0 0 -14.2302 2.9986 0.7238 C 0 0 0 0 0 0 -14.7839 3.8492 1.7005 C 0 0 0 0 0 0 -13.9432 4.5252 2.6066 C 0 0 0 0 0 0 -12.5459 4.3509 2.5348 C 0 0 0 0 0 0 -11.9784 3.5076 1.5492 C 0 0 0 0 0 0 -12.8324 2.8308 0.6522 C 0 0 0 0 0 0 -10.5833 3.2685 1.4164 N 0 0 0 0 0 0 -9.5341 3.9263 1.9410 C 0 0 0 0 0 0 -9.6180 4.9131 2.6669 O 0 0 0 0 0 0 -8.1456 3.3944 1.5867 C 0 0 0 0 0 0 -8.1283 2.0282 0.3756 S 0 0 0 0 0 0 -6.3908 1.7862 0.2958 C 0 0 0 0 0 0 -5.4216 2.4204 0.9591 N 0 0 0 0 0 0 -4.2444 1.8503 0.5331 N 0 0 0 0 0 0 -4.5951 0.9131 -0.3569 C 0 0 0 0 0 0 -5.9359 0.8264 -0.5472 O 0 0 0 0 0 0 -3.6934 -0.0004 -1.1224 C 0 0 0 0 0 0 -2.3205 0.3182 -0.7669 N 0 0 0 0 0 0 -1.2535 -0.2950 -1.2813 C 0 0 0 0 0 0 -1.3622 -1.2000 -2.1053 O 0 0 0 0 0 0 0.0814 0.1370 -0.8105 C 0 0 0 0 0 0 1.3190 -0.3864 -1.0841 C 0 0 0 0 0 0 2.3834 0.3154 -0.4426 C 0 0 0 0 0 0 1.9448 1.3716 0.3132 C 0 0 0 0 0 0 0.2091 1.5270 0.2499 S 0 0 0 0 0 0 -14.5381 5.4333 3.6632 C 0 0 0 0 0 0 -15.2807 2.8748 -1.1477 H 0 0 0 0 0 0 -14.7031 1.3154 -0.5449 H 0 0 0 0 0 0 -16.1106 2.0773 0.1946 H 0 0 0 0 0 0 -15.8550 3.9822 1.7569 H 0 0 0 0 0 0 -11.9276 4.8701 3.2511 H 0 0 0 0 0 0 -12.4174 2.1793 -0.1030 H 0 0 0 0 0 0 -10.3203 2.5126 0.8013 H 0 0 0 0 0 0 -7.6638 3.0639 2.5076 H 0 0 0 0 0 0 -7.5529 4.2234 1.1981 H 0 0 0 0 0 0 -3.8552 0.1381 -2.1922 H 0 0 0 0 0 0 -3.9239 -1.0366 -0.8716 H 0 0 0 0 0 0 -2.1940 1.0549 -0.0853 H 0 0 0 0 0 0 1.4842 -1.2440 -1.7206 H 0 0 0 0 0 0 3.4175 0.0231 -0.5593 H 0 0 0 0 0 0 2.5291 2.0672 0.8994 H 0 0 0 0 0 0 -13.8676 6.2655 3.8804 H 0 0 0 0 0 0 -15.4908 5.8476 3.3325 H 0 0 0 0 0 0 -14.7054 4.8772 4.5858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04111185 > -32.9141 > 0.000162927 > 1 > ZINC04111185-5174 $$$$ ZINC04113176 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4041 7.7203 0.0981 C 0 0 0 0 0 0 -1.7080 8.4888 0.3337 C 0 0 0 0 0 0 -2.8055 7.6068 0.1689 O 0 0 0 0 0 0 -4.0627 8.0761 0.3584 C 0 0 0 0 0 0 -4.2816 9.2406 0.6903 O 0 0 0 0 0 0 -5.1131 7.0262 0.1352 C 0 0 0 0 0 0 -4.7462 5.6553 0.1856 C 0 0 0 0 0 0 -5.6899 4.6171 0.0030 C 0 0 0 0 0 0 -7.0341 4.9656 -0.2376 C 0 0 0 0 0 0 -7.4179 6.3162 -0.2981 C 0 0 0 0 0 0 -6.4764 7.3475 -0.1176 C 0 0 0 0 0 0 -7.0668 8.9697 -0.2525 Cl 0 0 0 0 0 0 -5.2858 3.2148 0.0592 C 0 0 0 0 0 0 -5.9818 2.0376 0.0903 C 0 0 0 0 0 0 -5.0140 0.9937 0.1381 C 0 0 0 0 0 0 -3.7925 1.6078 0.1271 C 0 0 0 0 0 0 -3.9480 2.9603 0.0807 O 0 0 0 0 0 0 -2.4531 1.0753 0.1532 C 0 0 0 0 0 0 -1.4225 1.8447 0.0952 N 0 0 0 0 0 0 -0.2160 1.2914 0.1274 N 0 0 0 0 0 0 0.8962 2.0427 0.0464 C 0 0 0 0 0 0 2.1728 1.5894 0.0964 N 0 0 0 0 0 0 2.4486 0.6233 0.2039 H 0 0 0 0 0 0 3.0246 2.6908 -0.0242 C 0 0 0 0 0 0 4.4143 2.7811 -0.0332 C 0 0 0 0 0 0 4.9640 4.0740 -0.1763 C 0 0 0 0 0 0 4.1436 5.2149 -0.3039 C 0 0 0 0 0 0 2.7353 5.1154 -0.2936 C 0 0 0 0 0 0 2.2022 3.8375 -0.1515 C 0 0 0 0 0 0 -0.3750 7.3060 -0.9098 H 0 0 0 0 0 0 0.4547 8.3817 0.2153 H 0 0 0 0 0 0 -0.3005 6.9033 0.8117 H 0 0 0 0 0 0 -1.7914 9.3176 -0.3713 H 0 0 0 0 0 0 -1.7191 8.9121 1.3395 H 0 0 0 0 0 0 -3.7189 5.3887 0.3852 H 0 0 0 0 0 0 -7.7869 4.2044 -0.3850 H 0 0 0 0 0 0 -8.4501 6.5708 -0.4914 H 0 0 0 0 0 0 -7.0576 1.9442 0.0828 H 0 0 0 0 0 0 -5.1946 -0.0711 0.1729 H 0 0 0 0 0 0 -2.3577 -0.0100 0.2213 H 0 0 0 0 0 0 -0.1256 0.2863 0.2220 H 0 0 0 0 0 0 5.0628 1.9203 0.0626 H 0 0 0 0 0 0 6.0409 4.1976 -0.1895 H 0 0 0 0 0 0 4.6087 6.1881 -0.4124 H 0 0 0 0 0 0 2.1210 6.0002 -0.3939 H 0 0 0 0 0 0 0.8854 3.3880 -0.1019 N 0 3 0 0 0 0 0.0243 3.9170 -0.1621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 46 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04113176 > 45.7917 > 9.06446e-05 > 1 > ZINC04113176-5175 $$$$ ZINC04121472 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.0389 -0.9048 0.4176 C 0 0 0 0 0 0 0.2246 -0.0855 0.2391 C 0 0 0 0 0 0 0.1857 1.3159 0.3473 C 0 0 0 0 0 0 1.3605 2.0723 0.1813 C 0 0 0 0 0 0 2.5996 1.4411 -0.0968 C 0 0 0 0 0 0 2.6593 0.0271 -0.2104 C 0 0 0 0 0 0 1.4516 -0.7192 -0.0368 C 0 0 0 0 0 0 1.7876 -2.4417 -0.2237 S 0 0 0 0 0 0 3.4750 -2.0266 -0.5078 C 0 0 0 0 0 0 3.7983 -0.7332 -0.4790 N 0 0 0 0 0 0 4.4094 -3.0119 -0.7585 N 0 0 0 0 0 0 5.7703 -2.7256 -0.6786 N 0 0 0 0 0 0 6.6672 -3.6740 -0.3837 C 0 0 0 0 0 0 6.3397 -4.8508 -0.2159 O 0 0 0 0 0 0 8.0916 -3.2201 -0.2664 C 0 0 0 0 0 0 9.1365 -4.0224 -0.0096 N 0 0 0 0 0 0 10.3092 -3.2823 0.0359 C 0 0 0 0 0 0 11.6062 -3.7795 0.2797 C 0 0 0 0 0 0 12.7270 -2.9261 0.3017 C 0 0 0 0 0 0 12.5653 -1.5454 0.0776 C 0 0 0 0 0 0 11.2829 -1.0189 -0.1685 C 0 0 0 0 0 0 10.1711 -1.8814 -0.1881 C 0 0 0 0 0 0 8.4776 -1.4957 -0.4673 S 0 0 0 0 0 0 3.7835 2.1321 -0.2682 O 0 0 0 0 0 0 3.7684 3.5481 -0.1658 C 0 0 0 0 0 0 -1.2488 -1.4789 -0.4854 H 0 0 0 0 0 0 -0.9238 -1.6027 1.2475 H 0 0 0 0 0 0 -1.9024 -0.2723 0.6247 H 0 0 0 0 0 0 -0.7460 1.8232 0.5588 H 0 0 0 0 0 0 1.2846 3.1448 0.2731 H 0 0 0 0 0 0 4.1628 -3.9849 -0.6082 H 0 0 0 0 0 0 6.0109 -1.7465 -0.7732 H 0 0 0 0 0 0 11.7245 -4.8383 0.4508 H 0 0 0 0 0 0 13.7108 -3.3325 0.4908 H 0 0 0 0 0 0 13.4272 -0.8915 0.0949 H 0 0 0 0 0 0 11.1460 0.0383 -0.3417 H 0 0 0 0 0 0 3.1223 3.9966 -0.9216 H 0 0 0 0 0 0 3.4497 3.8738 0.8252 H 0 0 0 0 0 0 4.7765 3.9297 -0.3279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04121472 > 10.7005 > 0.000126752 > 1 > ZINC04121472-5176 $$$$ ZINC04121483 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.6898 6.5881 2.1739 C 0 0 0 0 0 0 -3.5877 5.3841 1.4283 O 0 0 0 0 0 0 -4.7468 4.7580 1.0134 C 0 0 0 0 0 0 -6.0441 5.2571 1.2875 C 0 0 0 0 0 0 -7.1903 4.5767 0.8383 C 0 0 0 0 0 0 -7.0665 3.3777 0.1022 C 0 0 0 0 0 0 -5.7784 2.8833 -0.1693 C 0 0 0 0 0 0 -4.5991 3.5548 0.2758 C 0 0 0 0 0 0 -3.3948 2.9415 -0.0713 N 0 0 0 0 0 0 -3.6453 1.8303 -0.7657 C 0 0 0 0 0 0 -5.3333 1.4255 -1.0565 S 0 0 0 0 0 0 -2.6375 1.0122 -1.2380 N 0 0 0 0 0 0 -1.3119 1.4361 -1.2330 N 0 0 0 0 0 0 -0.3903 0.8616 -2.0139 C 0 0 0 0 0 0 -0.6713 -0.0831 -2.7546 O 0 0 0 0 0 0 1.0342 1.4363 -1.9671 C 0 0 2 0 0 0 1.1859 2.0146 -2.8797 H 0 0 0 0 0 0 2.1009 0.3278 -1.8705 C 0 0 0 0 0 0 3.4024 0.9074 -1.9084 O 0 0 0 0 0 0 3.5634 2.0025 -1.0915 C 0 0 0 0 0 0 4.8670 2.4448 -0.7955 C 0 0 0 0 0 0 5.0661 3.5534 0.0503 C 0 0 0 0 0 0 3.9585 4.2255 0.6025 C 0 0 0 0 0 0 2.6517 3.7950 0.3009 C 0 0 0 0 0 0 2.4467 2.6946 -0.5535 C 0 0 0 0 0 0 1.1584 2.3085 -0.8405 O 0 0 0 0 0 0 -8.1353 2.6498 -0.3746 O 0 0 0 0 0 0 -9.4472 3.1257 -0.1134 C 0 0 0 0 0 0 -4.1842 7.3731 1.6000 H 0 0 0 0 0 0 -4.2229 6.4330 3.1128 H 0 0 0 0 0 0 -2.6889 6.9428 2.4199 H 0 0 0 0 0 0 -6.1879 6.1691 1.8458 H 0 0 0 0 0 0 -8.1557 4.9991 1.0737 H 0 0 0 0 0 0 -2.8529 0.2486 -1.8699 H 0 0 0 0 0 0 -1.1059 2.2268 -0.6320 H 0 0 0 0 0 0 1.9823 -0.2488 -0.9517 H 0 0 0 0 0 0 2.0124 -0.3715 -2.7027 H 0 0 0 0 0 0 5.7157 1.9239 -1.2137 H 0 0 0 0 0 0 6.0690 3.8845 0.2779 H 0 0 0 0 0 0 4.1099 5.0735 1.2546 H 0 0 0 0 0 0 1.8019 4.3144 0.7188 H 0 0 0 0 0 0 -10.1720 2.4411 -0.5539 H 0 0 0 0 0 0 -9.6479 3.1734 0.9577 H 0 0 0 0 0 0 -9.6104 4.1086 -0.5574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04121483 > 16_S_26_14_18_17 > 9.86623 > 9.15854e-05 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC04121483-5177 $$$$ ZINC04121598 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -15.6192 -1.4157 2.7244 C 0 0 0 0 0 0 -14.2454 -1.4256 2.0529 C 0 0 0 0 0 0 -13.4116 -0.4983 2.7332 O 0 0 0 0 0 0 -12.1170 -0.3369 2.2949 C 0 0 0 0 0 0 -11.5465 -1.0398 1.2047 C 0 0 0 0 0 0 -10.2090 -0.8076 0.8284 C 0 0 0 0 0 0 -9.4046 0.1224 1.5169 C 0 0 0 0 0 0 -9.9918 0.8211 2.6106 C 0 0 0 0 0 0 -11.3265 0.5949 2.9933 C 0 0 0 0 0 0 -8.8077 1.9202 3.3143 S 0 0 0 0 0 0 -7.6463 1.3693 2.1028 C 0 0 0 0 0 0 -8.0792 0.4367 1.2445 N 0 0 0 0 0 0 -6.3314 1.9010 2.0900 N 0 0 0 0 0 0 -5.3302 1.6980 1.2157 C 0 0 0 0 0 0 -5.3904 0.9927 0.2117 O 0 0 0 0 0 0 -4.0220 2.4257 1.5153 C 0 0 0 0 0 0 -3.5975 3.3296 0.3432 C 0 0 0 0 0 0 -2.2770 3.9110 0.5763 N 0 0 0 0 0 0 -1.0646 3.3094 0.1511 C 0 0 0 0 0 0 -0.9177 2.0903 -0.5436 C 0 0 0 0 0 0 0.3847 1.6567 -0.8785 C 0 0 0 0 0 0 1.5162 2.4280 -0.5216 C 0 0 0 0 0 0 1.3609 3.6438 0.1792 C 0 0 0 0 0 0 0.0581 4.0579 0.5024 C 0 0 0 0 0 0 -0.3560 5.5031 1.3743 S 0 0 0 0 0 0 -2.1140 5.1031 1.2881 C 0 0 0 0 0 0 -2.9866 5.7950 1.8107 O 0 0 0 0 0 0 -15.5415 -1.6999 3.7740 H 0 0 0 0 0 0 -16.0677 -0.4231 2.6785 H 0 0 0 0 0 0 -16.2983 -2.1145 2.2362 H 0 0 0 0 0 0 -14.3485 -1.1474 1.0029 H 0 0 0 0 0 0 -13.8201 -2.4292 2.1028 H 0 0 0 0 0 0 -12.1146 -1.7634 0.6400 H 0 0 0 0 0 0 -9.7762 -1.3434 -0.0020 H 0 0 0 0 0 0 -11.7501 1.1364 3.8252 H 0 0 0 0 0 0 -6.1295 2.5407 2.8409 H 0 0 0 0 0 0 -3.2588 1.6679 1.6966 H 0 0 0 0 0 0 -4.1053 3.0125 2.4312 H 0 0 0 0 0 0 -4.3289 4.1292 0.2110 H 0 0 0 0 0 0 -3.5998 2.7800 -0.5983 H 0 0 0 0 0 0 -1.7725 1.4883 -0.8172 H 0 0 0 0 0 0 0.5176 0.7257 -1.4118 H 0 0 0 0 0 0 2.5062 2.0832 -0.7841 H 0 0 0 0 0 0 2.2173 4.2387 0.4619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04121598 > 0.317702 > 7.01623e-05 > 1 > ZINC04121598-5178 $$$$ ZINC04121610 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -9.0502 -8.7939 0.1755 C 0 0 0 0 0 0 -7.6662 -8.1615 0.1331 C 0 0 0 0 0 0 -6.6795 -8.8859 0.0401 O 0 0 0 0 0 0 -7.6355 -6.8186 0.2042 N 0 0 0 0 0 0 -6.5263 -5.9260 0.1913 C 0 0 0 0 0 0 -6.8127 -4.5493 0.3098 C 0 0 0 0 0 0 -5.7768 -3.5966 0.3049 C 0 0 0 0 0 0 -4.4267 -3.9840 0.1817 C 0 0 0 0 0 0 -4.1488 -5.3750 0.0619 C 0 0 0 0 0 0 -5.1767 -6.3362 0.0656 C 0 0 0 0 0 0 -2.4097 -5.6156 -0.0789 S 0 0 0 0 0 0 -2.2038 -3.8651 0.0327 C 0 0 0 0 0 0 -3.3205 -3.1424 0.1638 N 0 0 0 0 0 0 -0.9226 -3.3366 -0.0202 N 0 0 0 0 0 0 -0.3600 -2.0721 0.0309 C 0 0 0 0 0 0 0.9608 -1.9158 -0.0518 N 0 0 0 0 0 0 1.2876 -0.5601 0.0226 C 0 0 0 0 0 0 2.5917 0.0014 -0.0296 C 0 0 0 0 0 0 2.7570 1.4080 0.0599 C 0 0 0 0 0 0 1.6445 2.2589 0.2003 C 0 0 0 0 0 0 0.3484 1.7191 0.2536 C 0 0 0 0 0 0 0.1776 0.3269 0.1654 C 0 0 0 0 0 0 -1.3205 -0.5962 0.2054 S 0 0 0 0 0 0 3.6468 -0.8797 -0.1681 O 0 0 0 0 0 0 4.9671 -0.3612 -0.2245 C 0 0 0 0 0 0 -9.6566 -8.4466 -0.6609 H 0 0 0 0 0 0 -8.9725 -9.8796 0.1096 H 0 0 0 0 0 0 -9.5566 -8.5467 1.1084 H 0 0 0 0 0 0 -8.5409 -6.3838 0.2819 H 0 0 0 0 0 0 -7.8329 -4.2067 0.4066 H 0 0 0 0 0 0 -6.0024 -2.5457 0.3964 H 0 0 0 0 0 0 -4.8965 -7.3743 -0.0298 H 0 0 0 0 0 0 -0.2099 -4.0424 -0.1214 H 0 0 0 0 0 0 3.7355 1.8614 0.0230 H 0 0 0 0 0 0 1.7899 3.3289 0.2671 H 0 0 0 0 0 0 -0.5149 2.3605 0.3611 H 0 0 0 0 0 0 5.6712 -1.1860 -0.3339 H 0 0 0 0 0 0 5.1005 0.3001 -1.0816 H 0 0 0 0 0 0 5.2263 0.1724 0.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04121610 > -14.0427 > 9.24863e-05 > 1 > ZINC04121610-5179 $$$$ ZINC04126327 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3100 2.3064 -0.1488 C 0 0 0 0 0 0 -0.4659 1.8647 1.0861 C 0 0 0 0 0 0 0.0618 1.2420 2.0677 N 0 0 0 0 0 0 1.4844 0.9203 2.1138 C 0 0 0 0 0 0 2.2546 2.0359 2.8392 C 0 0 0 0 0 0 1.5304 2.3240 4.0115 O 0 0 0 0 0 0 -1.9146 2.1757 1.0825 C 0 0 0 0 0 0 -3.0328 1.3343 1.3996 C 0 0 0 0 0 0 -4.1880 1.9912 1.3152 N 0 0 0 0 0 0 -3.8953 3.2590 0.9532 N 0 0 0 0 0 0 -2.5231 3.3722 0.8138 C 0 0 0 0 0 0 -1.8825 4.5265 0.4580 O 0 0 0 0 0 0 -4.9363 4.2125 0.7869 C 0 0 0 0 0 0 -6.2207 3.8449 0.6527 N 0 0 0 0 0 0 -7.0352 4.9596 0.5208 C 0 0 0 0 0 0 -8.4370 4.9647 0.3626 C 0 0 0 0 0 0 -9.1562 6.1694 0.2353 C 0 0 0 0 0 0 -8.4757 7.4016 0.2638 C 0 0 0 0 0 0 -7.0769 7.4297 0.4198 C 0 0 0 0 0 0 -6.3696 6.2193 0.5460 C 0 0 0 0 0 0 -4.6416 5.9630 0.7506 S 0 0 0 0 0 0 -3.0776 -0.0905 1.7684 C 0 0 0 0 0 0 -2.1926 -1.0250 1.1851 C 0 0 0 0 0 0 -2.2430 -2.3858 1.5467 C 0 0 0 0 0 0 -3.1845 -2.8285 2.4948 C 0 0 0 0 0 0 -4.0756 -1.9088 3.0786 C 0 0 0 0 0 0 -4.0216 -0.5486 2.7158 C 0 0 0 0 0 0 0.7569 1.4488 -0.6507 H 0 0 0 0 0 0 1.0931 3.0135 0.1229 H 0 0 0 0 0 0 -0.3422 2.7947 -0.8725 H 0 0 0 0 0 0 1.6074 -0.0125 2.6670 H 0 0 0 0 0 0 1.9211 0.7244 1.1339 H 0 0 0 0 0 0 3.2732 1.7314 3.0829 H 0 0 0 0 0 0 2.3144 2.9347 2.2248 H 0 0 0 0 0 0 0.6313 2.0986 3.7843 H 0 0 0 0 0 0 -2.5035 5.2378 0.5010 H 0 0 0 0 0 0 -8.9554 4.0181 0.3421 H 0 0 0 0 0 0 -10.2308 6.1466 0.1164 H 0 0 0 0 0 0 -9.0309 8.3257 0.1667 H 0 0 0 0 0 0 -6.5481 8.3715 0.4443 H 0 0 0 0 0 0 -1.4675 -0.7015 0.4543 H 0 0 0 0 0 0 -1.5584 -3.0895 1.0964 H 0 0 0 0 0 0 -3.2241 -3.8716 2.7731 H 0 0 0 0 0 0 -4.8016 -2.2440 3.8050 H 0 0 0 0 0 0 -4.7102 0.1519 3.1666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04126327 > 28.0283 > 9.90346e-05 > 1 > ZINC04126327-5180 $$$$ ZINC04126853 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 13.1461 5.3739 -4.1407 C 0 0 0 0 0 0 11.7262 5.5958 -3.6623 C 0 0 0 0 0 0 11.0132 4.5445 -3.0514 C 0 0 0 0 0 0 9.6960 4.7519 -2.5994 C 0 0 0 0 0 0 9.0873 6.0202 -2.7369 C 0 0 0 0 0 0 9.7961 7.0635 -3.3678 C 0 0 0 0 0 0 11.1134 6.8554 -3.8203 C 0 0 0 0 0 0 7.7410 6.2581 -2.3496 N 0 0 0 0 0 0 7.1354 6.0036 -1.1577 C 0 0 0 0 0 0 7.8966 5.4429 0.2234 S 0 0 0 0 0 0 5.8111 6.2702 -1.3023 N 0 0 0 0 0 0 4.7687 6.2749 -0.3455 C 0 0 0 0 0 0 3.5394 5.9787 -0.7698 N 0 0 0 0 0 0 2.5878 6.0418 0.2577 C 0 0 0 0 0 0 3.1147 6.4758 1.4506 C 0 0 0 0 0 0 4.8280 6.7831 1.3425 S 0 0 0 0 0 0 1.1600 5.6452 -0.0203 C 0 0 0 0 0 0 0.9552 4.1248 0.0540 C 0 0 0 0 0 0 -0.0961 3.6856 0.5176 O 0 0 0 0 0 0 1.9517 3.3645 -0.4306 N 0 0 0 0 0 0 2.1301 1.9586 -0.4364 C 0 0 0 0 0 0 1.0964 1.0262 -0.1837 C 0 0 0 0 0 0 1.3695 -0.3537 -0.2109 C 0 0 0 0 0 0 2.6702 -0.8081 -0.4936 C 0 0 0 0 0 0 3.6998 0.1162 -0.7538 C 0 0 0 0 0 0 3.4374 1.5086 -0.7302 C 0 0 0 0 0 0 4.3908 2.4760 -0.9831 O 0 0 0 0 0 0 5.7457 2.0678 -1.1027 C 0 0 0 0 0 0 13.2935 4.3407 -4.4567 H 0 0 0 0 0 0 13.3792 6.0205 -4.9871 H 0 0 0 0 0 0 13.8508 5.5912 -3.3376 H 0 0 0 0 0 0 11.4717 3.5745 -2.9251 H 0 0 0 0 0 0 9.1602 3.9330 -2.1415 H 0 0 0 0 0 0 9.3418 8.0349 -3.4974 H 0 0 0 0 0 0 11.6513 7.6677 -4.2873 H 0 0 0 0 0 0 7.2051 6.7751 -3.0267 H 0 0 0 0 0 0 5.4759 6.3956 -2.2412 H 0 0 0 0 0 0 2.6064 6.6187 2.3932 H 0 0 0 0 0 0 0.8509 5.9840 -1.0092 H 0 0 0 0 0 0 0.4859 6.1230 0.6912 H 0 0 0 0 0 0 2.7673 3.8796 -0.7428 H 0 0 0 0 0 0 0.0878 1.3455 0.0300 H 0 0 0 0 0 0 0.5778 -1.0621 -0.0144 H 0 0 0 0 0 0 2.8784 -1.8681 -0.5135 H 0 0 0 0 0 0 4.6834 -0.2694 -0.9721 H 0 0 0 0 0 0 6.3755 2.9463 -1.2376 H 0 0 0 0 0 0 6.0881 1.5519 -0.2046 H 0 0 0 0 0 0 5.8937 1.4239 -1.9704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04126853 > 7.46517 > 8.72785e-05 > 1 > ZINC04126853-5181 $$$$ ZINC04130145 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -8.8178 -4.6621 0.7417 C 0 0 0 0 0 0 -7.6267 -3.9572 0.4403 O 0 0 0 0 0 0 -6.9072 -3.4224 1.4432 C 0 0 0 0 0 0 -7.2282 -3.5089 2.6299 O 0 0 0 0 0 0 -5.6816 -2.7137 0.9714 C 0 0 0 0 0 0 -4.8279 -2.1032 1.9167 C 0 0 0 0 0 0 -3.6632 -1.4278 1.5032 C 0 0 0 0 0 0 -3.3231 -1.3533 0.1366 C 0 0 0 0 0 0 -4.1801 -1.9548 -0.8153 C 0 0 0 0 0 0 -5.3448 -2.6301 -0.4004 C 0 0 0 0 0 0 -2.1392 -0.6420 -0.1986 N 0 0 0 0 0 0 -1.4354 -0.6200 -1.3445 C 0 0 0 0 0 0 -1.7223 -1.2603 -2.3525 O 0 0 0 0 0 0 -0.1925 0.2665 -1.3663 C 0 0 0 0 0 0 0.3357 0.8764 0.2713 S 0 0 0 0 0 0 1.8981 1.6218 -0.1248 C 0 0 0 0 0 0 2.7252 1.7469 0.9184 N 0 0 0 0 0 0 3.8899 2.3368 0.5266 C 0 0 0 0 0 0 4.1649 2.7542 -0.8036 C 0 0 0 0 0 0 5.4896 3.3203 -0.7862 C 0 0 0 0 0 0 6.3436 3.9044 -1.7503 C 0 0 0 0 0 0 7.6216 4.3748 -1.3953 C 0 0 0 0 0 0 8.0698 4.2691 -0.0660 C 0 0 0 0 0 0 7.2407 3.6922 0.9141 C 0 0 0 0 0 0 5.9610 3.2210 0.5598 C 0 0 0 0 0 0 4.9757 2.6214 1.3421 N 0 0 0 0 0 0 5.0267 2.4216 2.3298 H 0 0 0 0 0 0 8.4220 4.9302 -2.3342 F 0 0 0 0 0 0 3.2456 2.5741 -1.7619 N 0 0 0 0 0 0 2.0859 1.9951 -1.4021 N 0 0 0 0 0 0 -9.2756 -5.0285 -0.1769 H 0 0 0 0 0 0 -8.6101 -5.5184 1.3848 H 0 0 0 0 0 0 -9.5357 -4.0140 1.2461 H 0 0 0 0 0 0 -5.0653 -2.1515 2.9705 H 0 0 0 0 0 0 -3.0309 -0.9717 2.2512 H 0 0 0 0 0 0 -3.9711 -1.9080 -1.8734 H 0 0 0 0 0 0 -5.9749 -3.0803 -1.1537 H 0 0 0 0 0 0 -1.7185 -0.1016 0.5435 H 0 0 0 0 0 0 -0.3864 1.1140 -2.0244 H 0 0 0 0 0 0 0.6233 -0.3041 -1.8118 H 0 0 0 0 0 0 6.0105 3.9909 -2.7740 H 0 0 0 0 0 0 9.0523 4.6332 0.1961 H 0 0 0 0 0 0 7.5920 3.6147 1.9328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 30 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 M END > ZINC04130145 > -5.81103 > 0.000156511 > 1 > ZINC04130145-5182 $$$$ ZINC04131219 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.3765 4.8355 -0.4744 C 0 0 0 0 0 0 3.2047 3.8766 -0.5228 C 0 0 0 0 0 0 1.9249 4.3406 -0.8965 C 0 0 0 0 0 0 0.8327 3.4513 -0.9451 C 0 0 0 0 0 0 1.0262 2.0945 -0.6196 C 0 0 0 0 0 0 2.3008 1.6276 -0.2506 C 0 0 0 0 0 0 3.3925 2.5156 -0.2006 C 0 0 0 0 0 0 2.4205 0.2061 0.0719 C 0 0 0 0 0 0 1.3619 -0.6344 0.0463 C 0 0 0 0 0 0 0.0309 -0.1347 -0.3487 C 0 0 0 0 0 0 -0.9833 -0.8271 -0.3968 O 0 0 0 0 0 0 -0.0486 1.1742 -0.6569 N 0 0 0 0 0 0 -0.9570 1.5133 -0.9260 H 0 0 0 0 0 0 1.5255 -2.1256 0.3384 C 0 0 0 0 0 0 1.6236 -2.4495 1.7785 N 0 0 0 0 0 0 0.3718 -2.2479 2.5328 C 0 0 0 0 0 0 -0.5154 -3.4993 2.5192 C 0 0 0 0 0 0 -0.2153 -4.2624 3.6670 O 0 0 0 0 0 0 2.7942 -2.8316 2.3892 C 0 0 0 0 0 0 4.3306 -2.6188 1.7498 S 0 0 0 0 0 0 2.5449 -3.4958 3.5497 N 0 0 0 0 0 0 3.5344 -4.0700 4.4657 C 0 0 1 0 0 0 4.3972 -4.4184 3.8973 H 0 0 0 0 0 0 4.0177 -3.0134 5.4741 C 0 0 0 0 0 0 2.9757 -5.2885 5.1849 C 0 0 0 0 0 0 1.7898 -5.1967 5.9460 C 0 0 0 0 0 0 1.2826 -6.3290 6.6125 C 0 0 0 0 0 0 1.9598 -7.5602 6.5241 C 0 0 0 0 0 0 3.1443 -7.6576 5.7691 C 0 0 0 0 0 0 3.6511 -6.5248 5.1025 C 0 0 0 0 0 0 4.8813 4.8617 -1.4404 H 0 0 0 0 0 0 4.0450 5.8456 -0.2319 H 0 0 0 0 0 0 5.0993 4.5292 0.2825 H 0 0 0 0 0 0 1.7758 5.3809 -1.1479 H 0 0 0 0 0 0 -0.1421 3.8178 -1.2315 H 0 0 0 0 0 0 4.3697 2.1520 0.0834 H 0 0 0 0 0 0 3.4027 -0.1609 0.3262 H 0 0 0 0 0 0 0.6767 -2.6700 -0.0766 H 0 0 0 0 0 0 2.3783 -2.4980 -0.2288 H 0 0 0 0 0 0 0.5574 -1.8962 3.5496 H 0 0 0 0 0 0 -0.1885 -1.4374 2.0709 H 0 0 0 0 0 0 -1.5659 -3.2078 2.5656 H 0 0 0 0 0 0 -0.3854 -4.0870 1.6087 H 0 0 0 0 0 0 -0.7457 -5.0487 3.6589 H 0 0 0 0 0 0 1.5647 -3.6970 3.7468 H 0 0 0 0 0 0 4.4749 -2.1619 4.9698 H 0 0 0 0 0 0 3.1990 -2.6362 6.0870 H 0 0 0 0 0 0 4.7671 -3.4347 6.1448 H 0 0 0 0 0 0 1.2630 -4.2559 6.0180 H 0 0 0 0 0 0 0.3744 -6.2511 7.1923 H 0 0 0 0 0 0 1.5720 -8.4290 7.0362 H 0 0 0 0 0 0 3.6656 -8.6015 5.7013 H 0 0 0 0 0 0 4.5610 -6.6106 4.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04131219 > 22_S_21_25_24_23 > 2.19632 > 8.65081e-05 > 1 > 22_S_21_25_24_23 > 22_S_21_25_24_23 > ZINC04131219-5183 $$$$ ZINC04131219 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.6474 4.7053 1.0969 C 0 0 0 0 0 0 2.9142 3.6674 0.2729 C 0 0 0 0 0 0 2.4679 3.9811 -1.0258 C 0 0 0 0 0 0 1.7875 3.0124 -1.7876 C 0 0 0 0 0 0 1.5384 1.7238 -1.2778 C 0 0 0 0 0 0 1.9881 1.4223 0.0324 C 0 0 0 0 0 0 2.6715 2.3852 0.8035 C 0 0 0 0 0 0 1.7387 0.1399 0.5537 C 0 0 0 0 0 0 1.0522 -0.8059 -0.2391 C 0 0 0 0 0 0 0.6591 -0.4074 -1.5346 C 0 0 0 0 0 0 0.0186 -1.2923 -2.3432 O 0 0 0 0 0 0 0.8868 0.8178 -2.0325 N 0 0 0 0 0 0 0.2908 -2.1758 -2.1660 H 0 0 0 0 0 0 0.7167 -2.2109 0.2720 C 0 0 0 0 0 0 1.1631 -2.5452 1.6392 N 0 0 0 0 0 0 0.2306 -2.0757 2.6791 C 0 0 0 0 0 0 -0.7349 -3.1800 3.1293 C 0 0 0 0 0 0 -0.1725 -3.8162 4.2545 O 0 0 0 0 0 0 2.4066 -3.0583 1.9261 C 0 0 0 0 0 0 3.6640 -3.1872 0.8242 S 0 0 0 0 0 0 2.4635 -3.5287 3.2010 N 0 0 0 0 0 0 3.6154 -4.1556 3.8552 C 0 0 1 0 0 0 4.1956 -4.7112 3.1177 H 0 0 0 0 0 0 4.5306 -3.0896 4.4818 C 0 0 0 0 0 0 3.1679 -5.1678 4.8987 C 0 0 0 0 0 0 2.3227 -4.7825 5.9624 C 0 0 0 0 0 0 1.9169 -5.7258 6.9263 C 0 0 0 0 0 0 2.3555 -7.0604 6.8336 C 0 0 0 0 0 0 3.2004 -7.4503 5.7769 C 0 0 0 0 0 0 3.6061 -6.5065 4.8131 C 0 0 0 0 0 0 4.1807 5.4078 0.4555 H 0 0 0 0 0 0 2.9418 5.2671 1.7093 H 0 0 0 0 0 0 4.3772 4.2346 1.7563 H 0 0 0 0 0 0 2.6453 4.9617 -1.4440 H 0 0 0 0 0 0 1.4460 3.2457 -2.7839 H 0 0 0 0 0 0 3.0111 2.1406 1.7991 H 0 0 0 0 0 0 2.0747 -0.1031 1.5491 H 0 0 0 0 0 0 -0.3670 -2.3277 0.2233 H 0 0 0 0 0 0 1.1080 -2.9449 -0.4337 H 0 0 0 0 0 0 0.7545 -1.6262 3.5249 H 0 0 0 0 0 0 -0.3587 -1.2595 2.2579 H 0 0 0 0 0 0 -1.6886 -2.7410 3.4272 H 0 0 0 0 0 0 -0.9429 -3.8967 2.3326 H 0 0 0 0 0 0 -0.7563 -4.5052 4.5464 H 0 0 0 0 0 0 1.5839 -3.5375 3.7175 H 0 0 0 0 0 0 4.9059 -2.3951 3.7298 H 0 0 0 0 0 0 4.0111 -2.5071 5.2428 H 0 0 0 0 0 0 5.3962 -3.5546 4.9545 H 0 0 0 0 0 0 1.9807 -3.7605 6.0410 H 0 0 0 0 0 0 1.2707 -5.4238 7.7377 H 0 0 0 0 0 0 2.0463 -7.7843 7.5737 H 0 0 0 0 0 0 3.5393 -8.4737 5.7058 H 0 0 0 0 0 0 4.2556 -6.8165 4.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04131219 > 22_S_21_25_24_23 > -37.659 > 7.426e-05 > 1 > 22_S_21_25_24_23 > 22_S_21_25_24_23 > ZINC04131219-5184 $$$$ ZINC04131921 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -6.3449 5.4660 -11.7873 C 0 0 0 0 0 0 -5.9946 5.1384 -10.4655 C 0 0 0 0 0 0 -4.6409 4.9779 -10.1118 C 0 0 0 0 0 0 -3.6156 5.1410 -11.0773 C 0 0 0 0 0 0 -3.9824 5.4761 -12.4089 C 0 0 0 0 0 0 -5.3400 5.6357 -12.7567 C 0 0 0 0 0 0 -2.9927 5.6522 -13.3953 C 0 0 0 0 0 0 -1.6361 5.4908 -13.0675 C 0 0 0 0 0 0 -1.2630 5.1547 -11.7541 C 0 0 0 0 0 0 -2.2417 4.9856 -10.7443 C 0 0 0 0 0 0 -1.8930 4.6099 -9.4150 N 0 0 0 0 0 0 -0.7429 4.7994 -8.7438 C 0 0 0 0 0 0 0.2411 5.3753 -9.2002 O 0 0 0 0 0 0 -0.7000 4.2902 -7.3046 C 0 0 0 0 0 0 -1.6559 2.7659 -7.0225 S 0 0 0 0 0 0 -1.3859 2.5312 -5.2470 C 0 0 0 0 0 0 -2.0272 1.3469 -4.8422 N 0 0 0 0 0 0 -2.5178 0.7924 -5.5222 H 0 0 0 0 0 0 -2.0269 0.8824 -3.5792 C 0 0 0 0 0 0 -2.5997 -0.1572 -3.2598 O 0 0 0 0 0 0 -1.2781 1.7408 -2.6287 C 0 0 0 0 0 0 -1.0563 1.5830 -1.2328 C 0 0 0 0 0 0 -0.3193 2.5813 -0.7084 C 0 0 0 0 0 0 0.1566 3.7729 -1.8833 S 0 0 0 0 0 0 -0.6892 2.8765 -3.1367 C 0 0 0 0 0 0 -0.7171 3.3144 -4.4453 N 0 0 0 0 0 0 -0.0549 2.4633 0.7370 C 0 0 0 0 0 0 -0.6778 1.0808 1.0735 C 0 0 0 0 0 0 -1.4325 0.5850 -0.1962 C 0 0 0 0 0 0 -7.3836 5.5906 -12.0581 H 0 0 0 0 0 0 -6.7669 5.0136 -9.7200 H 0 0 0 0 0 0 -4.4151 4.7372 -9.0852 H 0 0 0 0 0 0 -5.6170 5.8901 -13.7695 H 0 0 0 0 0 0 -3.2684 5.9087 -14.4080 H 0 0 0 0 0 0 -0.8771 5.6201 -13.8253 H 0 0 0 0 0 0 -0.2120 5.0213 -11.5455 H 0 0 0 0 0 0 -2.6298 4.1750 -8.8848 H 0 0 0 0 0 0 -1.0714 5.0783 -6.6491 H 0 0 0 0 0 0 0.3392 4.1106 -7.0252 H 0 0 0 0 0 0 1.0135 2.4973 0.9528 H 0 0 0 0 0 0 -0.5474 3.2690 1.2823 H 0 0 0 0 0 0 -1.3287 1.1247 1.9471 H 0 0 0 0 0 0 0.1229 0.3781 1.3070 H 0 0 0 0 0 0 -2.5114 0.5816 -0.0376 H 0 0 0 0 0 0 -1.1320 -0.4247 -0.4783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04131921 > 2.33494 > 0.00011997 > 1 > ZINC04131921-5185 $$$$ ZINC04131921 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -5.8234 3.7507 -12.7170 C 0 0 0 0 0 0 -5.5743 3.3154 -11.4033 C 0 0 0 0 0 0 -4.4964 3.8519 -10.6729 C 0 0 0 0 0 0 -3.6488 4.8324 -11.2479 C 0 0 0 0 0 0 -3.9131 5.2668 -12.5750 C 0 0 0 0 0 0 -4.9946 4.7257 -13.3010 C 0 0 0 0 0 0 -3.0962 6.2427 -13.1786 C 0 0 0 0 0 0 -2.0108 6.7872 -12.4717 C 0 0 0 0 0 0 -1.7385 6.3610 -11.1596 C 0 0 0 0 0 0 -2.5554 5.3903 -10.5304 C 0 0 0 0 0 0 -2.2814 4.9169 -9.2158 N 0 0 0 0 0 0 -1.6579 5.5300 -8.1947 C 0 0 0 0 0 0 -1.1675 6.6547 -8.2528 O 0 0 0 0 0 0 -1.5565 4.7601 -6.8771 C 0 0 0 0 0 0 -2.6242 3.2850 -6.7692 S 0 0 0 0 0 0 -2.2612 2.5743 -5.1296 C 0 0 0 0 0 0 -2.7870 1.4612 -4.6978 N 0 0 0 0 0 0 -0.9743 4.2078 -4.6950 H 0 0 0 0 0 0 -2.4634 0.9666 -3.4203 C 0 0 0 0 0 0 -2.9339 -0.0778 -2.9717 O 0 0 0 0 0 0 -1.5010 1.7648 -2.5891 C 0 0 0 0 0 0 -0.9886 1.5301 -1.2808 C 0 0 0 0 0 0 -0.1326 2.4923 -0.8723 C 0 0 0 0 0 0 0.1052 3.7564 -2.0481 S 0 0 0 0 0 0 -0.9997 2.9204 -3.1194 C 0 0 0 0 0 0 -1.3686 3.3361 -4.3819 N 0 0 0 0 0 0 0.4205 2.2936 0.4802 C 0 0 0 0 0 0 -0.3472 1.0354 0.9694 C 0 0 0 0 0 0 -1.1616 0.4832 -0.2382 C 0 0 0 0 0 0 -6.6513 3.3392 -13.2763 H 0 0 0 0 0 0 -6.2133 2.5695 -10.9527 H 0 0 0 0 0 0 -4.3467 3.4967 -9.6653 H 0 0 0 0 0 0 -5.1940 5.0566 -14.3099 H 0 0 0 0 0 0 -3.2956 6.5758 -14.1868 H 0 0 0 0 0 0 -1.3808 7.5313 -12.9368 H 0 0 0 0 0 0 -0.8856 6.7888 -10.6541 H 0 0 0 0 0 0 -2.6871 4.0230 -8.9840 H 0 0 0 0 0 0 -1.8136 5.4466 -6.0700 H 0 0 0 0 0 0 -0.5159 4.4629 -6.7454 H 0 0 0 0 0 0 1.4949 2.1131 0.4312 H 0 0 0 0 0 0 0.2406 3.1591 1.1189 H 0 0 0 0 0 0 -1.0398 1.3276 1.7597 H 0 0 0 0 0 0 0.3205 0.2844 1.3928 H 0 0 0 0 0 0 -2.2115 0.3341 0.0166 H 0 0 0 0 0 0 -0.7602 -0.4716 -0.5796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 2 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04131921 > 11.3923 > 7.09442e-05 > 1 > ZINC04131921-5186 $$$$ ZINC04133209 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0076 -3.0382 5.4861 C 0 0 0 0 0 0 3.5285 -4.0884 4.4692 C 0 0 1 0 0 0 4.3937 -4.4329 3.9019 H 0 0 0 0 0 0 2.9673 -5.3118 5.1783 C 0 0 0 0 0 0 1.7788 -5.2251 5.9358 C 0 0 0 0 0 0 1.2694 -6.3619 6.5930 C 0 0 0 0 0 0 1.9469 -7.5925 6.4987 C 0 0 0 0 0 0 3.1341 -7.6847 5.7472 C 0 0 0 0 0 0 3.6431 -6.5475 5.0900 C 0 0 0 0 0 0 2.5424 -3.5087 3.5530 N 0 0 0 0 0 0 2.7964 -2.8375 2.3975 C 0 0 0 0 0 0 4.3349 -2.6203 1.7652 S 0 0 0 0 0 0 1.6287 -2.4479 1.7855 N 0 0 0 0 0 0 0.3703 -2.2632 2.5331 C 0 0 0 0 0 0 -0.5067 -3.5216 2.5023 C 0 0 0 0 0 0 -0.2157 -4.2869 3.6509 O 0 0 0 0 0 0 1.5385 -2.1020 0.3499 C 0 0 0 0 0 0 1.3740 -0.6065 0.0806 C 0 0 0 0 0 0 2.4294 0.2370 0.1326 C 0 0 0 0 0 0 2.3081 1.6635 -0.1679 C 0 0 0 0 0 0 3.3942 2.5561 -0.0910 C 0 0 0 0 0 0 3.2200 3.9229 -0.3912 C 0 0 0 0 0 0 1.9334 4.3850 -0.7716 C 0 0 0 0 0 0 0.8452 3.4925 -0.8478 C 0 0 0 0 0 0 1.0375 2.1316 -0.5438 C 0 0 0 0 0 0 -0.0340 1.2092 -0.6089 N 0 0 0 0 0 0 -0.9411 1.5485 -0.8827 H 0 0 0 0 0 0 0.0460 -0.1045 -0.3212 C 0 0 0 0 0 0 -0.9657 -0.7982 -0.3922 O 0 0 0 0 0 0 4.3337 4.7273 -0.2915 O 0 0 0 0 0 0 4.1943 6.1084 -0.5908 C 0 0 0 0 0 0 4.4665 -2.1833 4.9890 H 0 0 0 0 0 0 3.1865 -2.6650 6.0983 H 0 0 0 0 0 0 4.7545 -3.4635 6.1570 H 0 0 0 0 0 0 1.2517 -4.2848 6.0123 H 0 0 0 0 0 0 0.3592 -6.2879 7.1702 H 0 0 0 0 0 0 1.5575 -8.4646 7.0036 H 0 0 0 0 0 0 3.6558 -8.6280 5.6750 H 0 0 0 0 0 0 4.5551 -6.6293 4.5161 H 0 0 0 0 0 0 1.5616 -3.7115 3.7451 H 0 0 0 0 0 0 0.5465 -1.9189 3.5540 H 0 0 0 0 0 0 -0.1938 -1.4536 2.0744 H 0 0 0 0 0 0 -1.5601 -3.2389 2.5359 H 0 0 0 0 0 0 -0.3597 -4.1045 1.5912 H 0 0 0 0 0 0 -0.7384 -5.0782 3.6323 H 0 0 0 0 0 0 0.6928 -2.6415 -0.0779 H 0 0 0 0 0 0 2.3947 -2.4640 -0.2188 H 0 0 0 0 0 0 3.4100 -0.1309 0.3924 H 0 0 0 0 0 0 4.3705 2.1961 0.1995 H 0 0 0 0 0 0 1.7548 5.4221 -1.0102 H 0 0 0 0 0 0 -0.1275 3.8611 -1.1385 H 0 0 0 0 0 0 5.1582 6.6018 -0.4672 H 0 0 0 0 0 0 3.8753 6.2626 -1.6224 H 0 0 0 0 0 0 3.4873 6.5931 0.0838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04133209 > 2_S_10_4_1_3 > 3.3848 > 4.81813e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC04133209-5187 $$$$ ZINC04133209 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.7080 -3.5592 3.5469 C 0 0 0 0 0 0 3.4772 -4.4548 3.3244 C 0 0 1 0 0 0 3.6912 -5.1281 2.4938 H 0 0 0 0 0 0 3.2255 -5.3382 4.5369 C 0 0 0 0 0 0 2.8190 -4.7768 5.7674 C 0 0 0 0 0 0 2.5924 -5.6024 6.8856 C 0 0 0 0 0 0 2.7738 -6.9947 6.7815 C 0 0 0 0 0 0 3.1825 -7.5600 5.5584 C 0 0 0 0 0 0 3.4087 -6.7340 4.4400 C 0 0 0 0 0 0 2.2979 -3.6436 3.0078 N 0 0 0 0 0 0 1.9208 -3.1951 1.7797 C 0 0 0 0 0 0 2.7219 -3.5958 0.3590 S 0 0 0 0 0 0 0.7790 -2.4265 1.8454 N 0 0 0 0 0 0 0.1742 -1.9808 3.1150 C 0 0 0 0 0 0 -0.7185 -3.0596 3.7452 C 0 0 0 0 0 0 0.0246 -3.6843 4.7665 O 0 0 0 0 0 0 0.1210 -1.8541 0.6525 C 0 0 0 0 0 0 0.8188 -0.6309 0.0540 C 0 0 0 0 0 0 1.0213 0.5223 0.8376 C 0 0 0 0 0 0 1.6276 1.6492 0.2541 C 0 0 0 0 0 0 1.8429 2.8181 1.0121 C 0 0 0 0 0 0 2.4458 3.9490 0.4306 C 0 0 0 0 0 0 2.8322 3.8930 -0.9305 C 0 0 0 0 0 0 2.6137 2.7219 -1.6815 C 0 0 0 0 0 0 2.0122 1.5865 -1.1077 C 0 0 0 0 0 0 1.8210 0.4811 -1.8517 N 0 0 0 0 0 0 1.5573 -2.4347 -1.6549 H 0 0 0 0 0 0 1.2488 -0.5971 -1.2916 C 0 0 0 0 0 0 1.1235 -1.7020 -2.0708 O 0 0 0 0 0 0 2.6176 5.0458 1.2435 O 0 0 0 0 0 0 3.2266 6.2028 0.6887 C 0 0 0 0 0 0 4.9332 -2.9638 2.6617 H 0 0 0 0 0 0 4.5627 -2.8724 4.3809 H 0 0 0 0 0 0 5.5898 -4.1625 3.7649 H 0 0 0 0 0 0 2.6756 -3.7095 5.8565 H 0 0 0 0 0 0 2.2809 -5.1659 7.8235 H 0 0 0 0 0 0 2.6024 -7.6283 7.6396 H 0 0 0 0 0 0 3.3247 -8.6281 5.4779 H 0 0 0 0 0 0 3.7237 -7.1786 3.5067 H 0 0 0 0 0 0 1.6347 -3.4931 3.7661 H 0 0 0 0 0 0 0.9314 -1.6187 3.8132 H 0 0 0 0 0 0 -0.4494 -1.1079 2.9210 H 0 0 0 0 0 0 -1.6002 -2.6007 4.1957 H 0 0 0 0 0 0 -1.0709 -3.7872 3.0113 H 0 0 0 0 0 0 -0.4992 -4.3703 5.1609 H 0 0 0 0 0 0 -0.9022 -1.5626 0.8915 H 0 0 0 0 0 0 -0.0016 -2.6351 -0.0984 H 0 0 0 0 0 0 0.7110 0.5488 1.8698 H 0 0 0 0 0 0 1.5474 2.8597 2.0493 H 0 0 0 0 0 0 3.2978 4.7331 -1.4221 H 0 0 0 0 0 0 2.9084 2.6776 -2.7182 H 0 0 0 0 0 0 3.2920 6.9765 1.4536 H 0 0 0 0 0 0 4.2404 5.9937 0.3445 H 0 0 0 0 0 0 2.6390 6.6055 -0.1374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 28 2 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04133209 > 2_S_10_4_1_3 > -40.8996 > 0.000155919 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC04133209-5188 $$$$ ZINC04134722 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7005 3.0394 2.2617 C 0 0 0 0 0 0 -0.9657 2.0575 1.2886 C 0 0 0 0 0 0 0.0995 1.4032 0.6389 C 0 0 0 0 0 0 1.4392 1.7307 0.9484 C 0 0 0 0 0 0 1.6952 2.7075 1.9407 C 0 0 0 0 0 0 0.6298 3.3621 2.5900 C 0 0 0 0 0 0 2.5459 1.0101 0.2515 C 0 0 0 0 0 0 2.4209 -0.1685 -0.0838 O 0 0 0 0 0 0 3.8069 1.7589 -0.0287 C 0 0 0 0 0 0 3.7975 3.1334 -0.3625 C 0 0 0 0 0 0 5.0018 3.8133 -0.6325 C 0 0 0 0 0 0 6.2394 3.1291 -0.5739 C 0 0 0 0 0 0 6.2442 1.7500 -0.2727 C 0 0 0 0 0 0 5.0397 1.0705 -0.0034 C 0 0 0 0 0 0 7.5360 3.8316 -0.8689 C 0 0 0 0 0 0 8.4835 3.2131 -1.3511 O 0 0 0 0 0 0 7.5566 5.1284 -0.5208 N 0 0 0 0 0 0 8.5563 6.0467 -0.6265 C 0 0 0 0 0 0 8.4043 7.4205 -0.5841 C 0 0 0 0 0 0 9.6580 8.1433 -0.6055 C 0 0 0 0 0 0 10.7352 7.2942 -0.7547 C 0 0 0 0 0 0 10.2429 5.6289 -0.7928 S 0 0 0 0 0 0 12.2004 7.6046 -0.8245 C 0 0 0 0 0 0 12.6359 8.7314 0.1195 C 0 0 0 0 0 0 12.3400 10.1357 -0.4322 C 0 0 0 0 0 0 10.9931 10.2705 -1.1648 C 0 0 0 0 0 0 9.8037 9.6436 -0.4193 C 0 0 0 0 0 0 7.0395 8.0339 -0.4830 C 0 0 0 0 0 0 6.1564 7.5962 0.2482 O 0 0 0 0 0 0 6.7845 9.0161 -1.3374 N 0 0 0 0 0 0 -1.5176 3.5394 2.7619 H 0 0 0 0 0 0 -1.9865 1.8022 1.0425 H 0 0 0 0 0 0 -0.1131 0.6448 -0.1024 H 0 0 0 0 0 0 2.7109 2.9565 2.2152 H 0 0 0 0 0 0 0.8337 4.1083 3.3447 H 0 0 0 0 0 0 2.8632 3.6744 -0.4225 H 0 0 0 0 0 0 4.9590 4.8610 -0.8950 H 0 0 0 0 0 0 7.1807 1.2089 -0.2501 H 0 0 0 0 0 0 5.0645 0.0132 0.2234 H 0 0 0 0 0 0 6.6907 5.4811 -0.1369 H 0 0 0 0 0 0 12.7592 6.7062 -0.5586 H 0 0 0 0 0 0 12.4878 7.8313 -1.8517 H 0 0 0 0 0 0 12.1663 8.5918 1.0945 H 0 0 0 0 0 0 13.7097 8.6575 0.2963 H 0 0 0 0 0 0 12.3852 10.8501 0.3909 H 0 0 0 0 0 0 13.1348 10.4267 -1.1205 H 0 0 0 0 0 0 10.8024 11.3362 -1.2975 H 0 0 0 0 0 0 11.0556 9.8596 -2.1735 H 0 0 0 0 0 0 9.8783 9.8761 0.6439 H 0 0 0 0 0 0 8.9172 10.1729 -0.7547 H 0 0 0 0 0 0 7.4945 9.2953 -1.9947 H 0 0 0 0 0 0 5.8628 9.4213 -1.3394 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04134722 > 29.4687 > 8.13969e-05 > 1 > ZINC04134722-5189 $$$$ ZINC04135226 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.6858 -0.1520 -2.4921 C 0 0 0 0 0 0 2.0546 -0.0406 -1.0053 C 0 0 0 0 0 0 3.4095 0.6694 -0.8436 C 0 0 0 0 0 0 0.9233 0.6491 -0.2177 C 0 0 0 0 0 0 1.1161 0.6217 1.3082 C 0 0 0 0 0 0 -0.0183 1.2202 2.0027 N 0 0 0 0 0 0 -1.1608 0.5902 2.4911 C 0 0 0 0 0 0 -1.5621 -0.8153 2.4367 C 0 0 0 0 0 0 -0.8891 -1.6900 1.8967 O 0 0 0 0 0 0 -2.7453 -1.0592 3.0303 N 0 0 0 0 0 0 -3.0663 -2.0120 3.0224 H 0 0 0 0 0 0 -3.5617 -0.1586 3.6377 C 0 0 0 0 0 0 -4.6189 -0.5411 4.1357 O 0 0 0 0 0 0 -3.1637 1.1514 3.6651 N 0 0 0 0 0 0 -1.9306 1.5399 3.0756 C 0 0 0 0 0 0 -1.3377 2.7913 2.9715 N 0 0 0 0 0 0 -0.2072 2.5265 2.3110 C 0 0 0 0 0 0 0.7348 3.4698 1.9129 N 0 0 0 0 0 0 0.6186 4.7481 2.2555 N 0 0 0 0 0 0 1.4247 5.6219 1.7546 C 0 0 0 0 0 0 2.4075 5.3876 0.6774 C 0 0 0 0 0 0 3.7281 5.8614 0.8317 C 0 0 0 0 0 0 4.6814 5.6566 -0.1863 C 0 0 0 0 0 0 4.3173 4.9886 -1.3703 C 0 0 0 0 0 0 2.9983 4.5294 -1.5402 C 0 0 0 0 0 0 2.0458 4.7295 -0.5216 C 0 0 0 0 0 0 5.2334 4.7905 -2.3454 F 0 0 0 0 0 0 -4.0079 2.1628 4.3023 C 0 0 0 0 0 0 1.5605 0.8308 -2.9479 H 0 0 0 0 0 0 2.4579 -0.6810 -3.0520 H 0 0 0 0 0 0 0.7541 -0.7024 -2.6281 H 0 0 0 0 0 0 2.1608 -1.0572 -0.6219 H 0 0 0 0 0 0 4.1804 0.1775 -1.4382 H 0 0 0 0 0 0 3.3590 1.7077 -1.1698 H 0 0 0 0 0 0 3.7558 0.6577 0.1895 H 0 0 0 0 0 0 -0.0192 0.1495 -0.4489 H 0 0 0 0 0 0 0.8078 1.6781 -0.5606 H 0 0 0 0 0 0 1.2558 -0.4002 1.6594 H 0 0 0 0 0 0 2.0207 1.1538 1.6002 H 0 0 0 0 0 0 1.5169 3.1454 1.3643 H 0 0 0 0 0 0 1.3811 6.6324 2.1627 H 0 0 0 0 0 0 4.0190 6.3769 1.7362 H 0 0 0 0 0 0 5.6939 6.0125 -0.0639 H 0 0 0 0 0 0 2.7206 4.0271 -2.4553 H 0 0 0 0 0 0 1.0299 4.3891 -0.6683 H 0 0 0 0 0 0 -4.1757 1.9141 5.3509 H 0 0 0 0 0 0 -3.5638 3.1579 4.2668 H 0 0 0 0 0 0 -4.9779 2.2158 3.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04135226 > -16.299 > 6.61585e-05 > 1 > ZINC04135226-5190 $$$$ ZINC04135226 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5821 -0.3077 -2.5506 C 0 0 0 0 0 0 1.9964 -0.1112 -1.0846 C 0 0 0 0 0 0 3.3298 0.6515 -1.0069 C 0 0 0 0 0 0 0.8704 0.5788 -0.2905 C 0 0 0 0 0 0 1.1116 0.6086 1.2279 C 0 0 0 0 0 0 -0.0270 1.2031 1.9495 N 0 0 0 0 0 0 -1.1230 0.5828 2.4972 C 0 0 0 0 0 0 -1.5408 -0.8504 2.5400 C 0 0 0 0 0 0 -0.8786 -1.7453 2.0284 O 0 0 0 0 0 0 -2.7035 -1.0613 3.1831 N 0 0 0 0 0 0 -3.0180 -2.0181 3.2346 H 0 0 0 0 0 0 -3.5058 -0.1391 3.7682 C 0 0 0 0 0 0 -4.5410 -0.4910 4.3179 O 0 0 0 0 0 0 -3.1197 1.1724 3.7185 N 0 0 0 0 0 0 -1.9072 1.5231 3.0681 C 0 0 0 0 0 0 -0.1681 2.5240 2.1821 C 0 0 0 0 0 0 0.6642 3.4872 1.7875 N 0 0 0 0 0 0 0.4649 4.7669 2.0867 N 0 0 0 0 0 0 1.2799 5.6640 1.6362 C 0 0 0 0 0 0 2.3814 5.4429 0.6772 C 0 0 0 0 0 0 3.6625 5.9605 0.9669 C 0 0 0 0 0 0 4.7287 5.7681 0.0651 C 0 0 0 0 0 0 4.5183 5.0694 -1.1379 C 0 0 0 0 0 0 3.2401 4.5674 -1.4435 C 0 0 0 0 0 0 2.1742 4.7536 -0.5411 C 0 0 0 0 0 0 5.5415 4.8818 -2.0010 F 0 0 0 0 0 0 -3.9641 2.1988 4.3388 C 0 0 0 0 0 0 1.4066 0.6457 -3.0503 H 0 0 0 0 0 0 2.3552 -0.8351 -3.1112 H 0 0 0 0 0 0 0.6689 -0.8987 -2.6308 H 0 0 0 0 0 0 2.1539 -1.1045 -0.6597 H 0 0 0 0 0 0 4.0977 0.1528 -1.6002 H 0 0 0 0 0 0 3.2338 1.6670 -1.3899 H 0 0 0 0 0 0 3.7120 0.7092 0.0118 H 0 0 0 0 0 0 -0.0631 0.0467 -0.4816 H 0 0 0 0 0 0 0.7245 1.5911 -0.6701 H 0 0 0 0 0 0 1.2791 -0.3995 1.6091 H 0 0 0 0 0 0 2.0101 1.1745 1.4765 H 0 0 0 0 0 0 1.4937 3.2346 1.2586 H 0 0 0 0 0 0 1.1548 6.6855 1.9993 H 0 0 0 0 0 0 3.8398 6.5031 1.8850 H 0 0 0 0 0 0 5.7111 6.1584 0.2897 H 0 0 0 0 0 0 3.0837 4.0464 -2.3772 H 0 0 0 0 0 0 1.1930 4.3816 -0.7995 H 0 0 0 0 0 0 -4.0953 1.9947 5.4036 H 0 0 0 0 0 0 -3.5549 3.2042 4.2471 H 0 0 0 0 0 0 -4.9562 2.2052 3.8823 H 0 0 0 0 0 0 -1.3037 2.7345 2.8683 N 0 3 0 0 0 0 -1.6113 3.6552 3.1541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 48 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04135226 > -7.7642 > 8.61997e-05 > 1 > ZINC04135226-5191 $$$$ ZINC04135573 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.0052 9.3772 2.9445 C 0 0 0 0 0 0 -3.9171 8.5110 2.2910 C 0 0 0 0 0 0 -4.3693 7.0395 2.2474 C 0 0 0 0 0 0 -3.5470 9.0701 0.8930 C 0 0 0 0 0 0 -2.2358 8.5379 0.3379 C 0 0 0 0 0 0 -2.3233 7.4206 -0.3045 N 0 0 0 0 0 0 -1.2647 6.9205 -0.9300 N 0 0 0 0 0 0 -1.3236 5.6603 -1.5067 C 0 0 0 0 0 0 -0.4094 5.2670 -2.3940 N 0 0 0 0 0 0 -0.6954 3.9714 -2.8138 C 0 0 0 0 0 0 0.0376 3.2105 -3.7505 C 0 0 0 0 0 0 -0.3510 1.9010 -4.0962 C 0 0 0 0 0 0 -1.4908 1.3247 -3.5037 C 0 0 0 0 0 0 -2.2426 2.0575 -2.5658 C 0 0 0 0 0 0 -1.8459 3.3648 -2.2280 C 0 0 0 0 0 0 -2.5929 4.4904 -1.0997 S 0 0 0 0 0 0 -0.8988 9.2657 0.5342 C 0 0 2 0 0 0 -0.9018 10.2706 1.7000 C 0 0 0 0 0 0 -0.8189 11.6309 1.1544 C 0 0 0 0 0 0 -0.8628 12.8582 1.8402 C 0 0 0 0 0 0 -0.7453 14.0466 1.0843 C 0 0 0 0 0 0 -0.5813 13.9931 -0.3216 C 0 0 0 0 0 0 -0.5326 12.7504 -0.9930 C 0 0 0 0 0 0 -0.6589 11.5786 -0.2253 C 0 0 0 0 0 0 -0.6256 10.1804 -0.6701 C 0 0 0 0 0 0 -0.3766 9.7700 -1.8048 O 0 0 0 0 0 0 -0.9324 9.9578 2.8900 O 0 0 0 0 0 0 -5.9224 9.3777 2.3546 H 0 0 0 0 0 0 -5.2526 9.0126 3.9422 H 0 0 0 0 0 0 -4.6760 10.4114 3.0517 H 0 0 0 0 0 0 -3.0449 8.5592 2.9423 H 0 0 0 0 0 0 -4.6512 6.6843 3.2390 H 0 0 0 0 0 0 -5.2286 6.9045 1.5899 H 0 0 0 0 0 0 -3.5747 6.3838 1.8902 H 0 0 0 0 0 0 -3.5286 10.1600 0.9060 H 0 0 0 0 0 0 -4.3554 8.8249 0.2015 H 0 0 0 0 0 0 -0.5456 7.5203 -1.3178 H 0 0 0 0 0 0 0.9105 3.6540 -4.2037 H 0 0 0 0 0 0 0.2267 1.3389 -4.8168 H 0 0 0 0 0 0 -1.7877 0.3188 -3.7706 H 0 0 0 0 0 0 -3.1192 1.6267 -2.1043 H 0 0 0 0 0 0 -0.9814 12.8870 2.9147 H 0 0 0 0 0 0 -0.7766 15.0046 1.5839 H 0 0 0 0 0 0 -0.4887 14.9105 -0.8856 H 0 0 0 0 0 0 -0.4015 12.6974 -2.0651 H 0 0 0 0 0 0 -0.0743 8.5659 0.6618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 46 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC04135573 > 40.1188 > 7.57558e-05 > 1 > 17_ANS_5_18_25_46 > 17_ANS_5_18_25_46 > ZINC04135573-5192 $$$$ ZINC04137655 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.9188 -1.3782 -0.3359 C 0 0 0 0 0 0 4.9423 -0.2096 -0.2034 C 0 0 0 0 0 0 3.6271 -0.7400 -0.1526 O 0 0 0 0 0 0 2.5601 0.1289 -0.0322 C 0 0 0 0 0 0 2.7048 1.5384 0.0439 C 0 0 0 0 0 0 1.5793 2.3749 0.1660 C 0 0 0 0 0 0 0.2905 1.8172 0.2140 C 0 0 0 0 0 0 0.1403 0.4219 0.1390 C 0 0 0 0 0 0 1.2639 -0.4506 0.0149 C 0 0 0 0 0 0 0.9571 -1.8116 -0.0480 N 0 0 0 0 0 0 -0.3620 -1.9858 0.0252 C 0 0 0 0 0 0 -1.3449 -0.5221 0.1761 S 0 0 0 0 0 0 -0.9060 -3.2588 -0.0173 N 0 0 0 0 0 0 -2.1799 -3.8050 0.0304 C 0 0 0 0 0 0 -3.3080 -3.0972 0.1442 N 0 0 0 0 0 0 -4.4021 -3.9544 0.1619 C 0 0 0 0 0 0 -5.7586 -3.5853 0.2691 C 0 0 0 0 0 0 -6.7808 -4.5527 0.2755 C 0 0 0 0 0 0 -6.4736 -5.9263 0.1750 C 0 0 0 0 0 0 -5.1172 -6.3183 0.0648 C 0 0 0 0 0 0 -4.1032 -5.3425 0.0594 C 0 0 0 0 0 0 -2.3597 -5.5595 -0.0642 S 0 0 0 0 0 0 -7.5698 -6.8348 0.1869 N 0 0 0 0 0 0 -7.5792 -8.1795 0.1538 C 0 0 0 0 0 0 -6.5799 -8.8910 0.1067 O 0 0 0 0 0 0 -8.9544 -8.8315 0.1810 C 0 0 0 0 0 0 5.7195 -1.9501 -1.2423 H 0 0 0 0 0 0 6.9491 -1.0255 -0.3795 H 0 0 0 0 0 0 5.8303 -2.0566 0.5129 H 0 0 0 0 0 0 5.0527 0.4589 -1.0586 H 0 0 0 0 0 0 5.1640 0.3519 0.7055 H 0 0 0 0 0 0 3.6770 2.0055 0.0105 H 0 0 0 0 0 0 1.7089 3.4474 0.2227 H 0 0 0 0 0 0 -0.5826 2.4473 0.3076 H 0 0 0 0 0 0 -0.1824 -3.9551 -0.1048 H 0 0 0 0 0 0 -6.0001 -2.5368 0.3471 H 0 0 0 0 0 0 -7.8066 -4.2239 0.3599 H 0 0 0 0 0 0 -4.8215 -7.3533 -0.0178 H 0 0 0 0 0 0 -8.4829 -6.4118 0.2341 H 0 0 0 0 0 0 -9.5457 -8.5163 -0.6786 H 0 0 0 0 0 0 -8.8593 -9.9174 0.1468 H 0 0 0 0 0 0 -9.4865 -8.5669 1.0946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04137655 > -18.356 > 0.000102275 > 1 > ZINC04137655-5193 $$$$ ZINC04138436 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.5765 4.2822 1.3173 C 0 0 0 0 0 0 -2.7408 4.9351 0.3225 N 0 0 0 0 0 0 -1.4737 4.6443 -0.0477 C 0 0 0 0 0 0 -1.0233 5.4511 -1.0140 N 0 0 0 0 0 0 -2.0456 6.3266 -1.2901 N 0 0 0 0 0 0 -3.0374 5.9842 -0.4697 C 0 0 0 0 0 0 -4.6015 6.7999 -0.3984 S 0 0 0 0 0 0 -4.2707 8.1675 -1.5671 C 0 0 0 0 0 0 -5.4312 9.1446 -1.7585 C 0 0 0 0 0 0 -5.2410 10.1637 -2.4164 O 0 0 0 0 0 0 -6.5958 8.8043 -1.1816 N 0 0 0 0 0 0 -7.8382 9.4786 -1.1761 C 0 0 0 0 0 0 -8.0846 10.6306 -1.8057 N 0 0 0 0 0 0 -9.3997 11.0635 -1.6287 C 0 0 0 0 0 0 -10.1509 10.2168 -0.8521 C 0 0 0 0 0 0 -9.2290 8.8387 -0.3126 S 0 0 0 0 0 0 -0.6565 3.5778 0.5411 C 0 0 0 0 0 0 -0.5327 3.1414 1.8367 C 0 0 0 0 0 0 0.3604 2.0828 1.8707 N 0 0 0 0 0 0 0.6285 1.5977 2.7147 H 0 0 0 0 0 0 0.8344 1.8055 0.6046 C 0 0 0 0 0 0 0.2041 2.7453 -0.2660 C 0 0 0 0 0 0 0.5316 2.6597 -1.6420 C 0 0 0 0 0 0 1.4374 1.6923 -2.1239 C 0 0 0 0 0 0 2.0416 0.7807 -1.2380 C 0 0 0 0 0 0 1.7387 0.8372 0.1346 C 0 0 0 0 0 0 -3.4230 4.7520 2.2886 H 0 0 0 0 0 0 -4.6285 4.3621 1.0438 H 0 0 0 0 0 0 -3.3271 3.2232 1.3822 H 0 0 0 0 0 0 -3.4041 8.7325 -1.2214 H 0 0 0 0 0 0 -4.0123 7.7547 -2.5430 H 0 0 0 0 0 0 -6.5648 7.9368 -0.6688 H 0 0 0 0 0 0 -9.7140 11.9874 -2.0933 H 0 0 0 0 0 0 -11.1866 10.3223 -0.5679 H 0 0 0 0 0 0 -1.0069 3.5109 2.7350 H 0 0 0 0 0 0 0.0827 3.3583 -2.3334 H 0 0 0 0 0 0 1.6717 1.6545 -3.1790 H 0 0 0 0 0 0 2.7372 0.0424 -1.6126 H 0 0 0 0 0 0 2.2009 0.1407 0.8171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC04138436 > -14.4613 > 9.00995e-05 > 1 > ZINC04138436-5194 $$$$ ZINC04143528 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.3362 -3.3284 1.4685 C 0 0 0 0 0 0 8.1767 -2.6657 2.2162 C 0 0 0 0 0 0 8.0827 -0.8953 1.8465 S 0 0 0 0 0 0 6.7118 -0.3273 2.7759 C 0 0 0 0 0 0 6.8728 -0.1740 4.1838 C 0 0 0 0 0 0 5.7394 0.2856 4.8012 C 0 0 0 0 0 0 4.4500 0.5437 3.6600 S 0 0 0 0 0 0 5.4586 0.0134 2.3330 C 0 0 0 0 0 0 4.9414 -0.0249 0.9216 C 0 0 2 0 0 0 5.6646 -0.5329 0.2817 H 0 0 0 0 0 0 4.7961 1.3827 0.3677 C 0 0 0 0 0 0 3.5966 1.9484 0.0748 C 0 0 0 0 0 0 2.4023 1.2299 0.2626 N 0 0 0 0 0 0 2.4585 -0.1589 0.4977 C 0 0 0 0 0 0 3.6233 -0.7806 0.8065 C 0 0 0 0 0 0 3.6777 -2.2536 1.0005 C 0 0 0 0 0 0 4.7253 -2.8890 1.1112 O 0 0 0 0 0 0 2.3601 -3.0200 1.0746 C 0 0 0 0 0 0 1.3432 -2.4318 0.0934 C 0 0 0 0 0 0 1.1382 -0.9297 0.3347 C 0 0 0 0 0 0 1.2160 1.8847 0.2475 C 0 0 0 0 0 0 0.6726 2.3870 -0.9528 C 0 0 0 0 0 0 -0.5642 3.0545 -0.9148 C 0 0 0 0 0 0 -1.2173 3.1884 0.3225 C 0 0 0 0 0 0 -0.7121 2.7109 1.4755 N 0 0 0 0 0 0 0.4766 2.0747 1.4342 C 0 0 0 0 0 0 3.5702 3.2584 -0.3849 N 0 0 0 0 0 0 6.0287 2.0789 0.1567 C 0 0 0 0 0 0 6.9855 2.7024 -0.0405 N 0 0 0 0 0 0 9.2175 -3.2200 0.3901 H 0 0 0 0 0 0 10.2904 -2.8809 1.7476 H 0 0 0 0 0 0 9.3865 -4.3938 1.6932 H 0 0 0 0 0 0 8.2945 -2.7987 3.2918 H 0 0 0 0 0 0 7.2328 -3.1347 1.9378 H 0 0 0 0 0 0 7.8043 -0.3986 4.6829 H 0 0 0 0 0 0 5.5849 0.4935 5.8499 H 0 0 0 0 0 0 2.5425 -4.0716 0.8527 H 0 0 0 0 0 0 1.9848 -2.9646 2.0962 H 0 0 0 0 0 0 1.6925 -2.5932 -0.9280 H 0 0 0 0 0 0 0.3920 -2.9580 0.1780 H 0 0 0 0 0 0 0.5423 -0.5251 -0.4844 H 0 0 0 0 0 0 0.5557 -0.7977 1.2476 H 0 0 0 0 0 0 1.1984 2.2590 -1.8880 H 0 0 0 0 0 0 -1.0087 3.4507 -1.8157 H 0 0 0 0 0 0 -2.1703 3.6924 0.3876 H 0 0 0 0 0 0 0.8504 1.7051 2.3782 H 0 0 0 0 0 0 2.7110 3.7886 -0.4079 H 0 0 0 0 0 0 4.4099 3.8241 -0.4434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 3 0 0 0 M END > ZINC04143528 > 9_R_8_15_11_10 > 21.4381 > 9.32472e-05 > 1 > 9_R_8_15_11_10 > 9_R_8_15_11_10 > ZINC04143528-5195 $$$$ ZINC04145011 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2504 3.9217 -7.8760 C 0 0 0 0 0 0 -3.5381 2.7677 -7.0995 O 0 0 0 0 0 0 -2.7714 2.5299 -5.9797 C 0 0 0 0 0 0 -1.7068 3.3582 -5.5530 C 0 0 0 0 0 0 -0.9762 3.0379 -4.3945 C 0 0 0 0 0 0 -1.3000 1.8852 -3.6417 C 0 0 0 0 0 0 -2.3567 1.0467 -4.0581 C 0 0 0 0 0 0 -3.0841 1.3814 -5.2271 C 0 0 0 0 0 0 -2.6147 -0.0668 -3.2809 O 0 0 0 0 0 0 -3.6801 -0.9226 -3.6693 C 0 0 0 0 0 0 -0.6199 1.4779 -2.4644 N 0 0 0 0 0 0 0.3382 2.0885 -1.7472 C 0 0 0 0 0 0 0.8379 3.1748 -2.0285 O 0 0 0 0 0 0 0.8348 1.3431 -0.5114 C 0 0 0 0 0 0 -0.4840 0.5161 0.4307 S 0 0 0 0 0 0 0.4976 -0.2629 1.7353 C 0 0 0 0 0 0 -0.3246 -0.9566 2.6182 N 0 0 0 0 0 0 -1.3206 -0.9542 2.4733 H 0 0 0 0 0 0 0.1307 -1.6491 3.6783 C 0 0 0 0 0 0 -0.6455 -2.2482 4.4170 O 0 0 0 0 0 0 1.5797 -1.6203 3.8504 C 0 0 0 0 0 0 2.3606 -0.9161 2.9926 C 0 0 0 0 0 0 1.7803 -0.2422 1.9065 N 0 0 0 0 0 0 3.8363 -0.9004 3.0944 C 0 0 0 0 0 0 4.5409 -1.9968 3.6428 C 0 0 0 0 0 0 5.9454 -1.9586 3.7483 C 0 0 0 0 0 0 6.6559 -0.8245 3.3111 C 0 0 0 0 0 0 5.9611 0.2724 2.7670 C 0 0 0 0 0 0 4.5570 0.2350 2.6603 C 0 0 0 0 0 0 -3.9409 3.9700 -8.7180 H 0 0 0 0 0 0 -3.3765 4.8357 -7.2940 H 0 0 0 0 0 0 -2.2384 3.8872 -8.2817 H 0 0 0 0 0 0 -1.4265 4.2475 -6.0960 H 0 0 0 0 0 0 -0.1697 3.6951 -4.1090 H 0 0 0 0 0 0 -3.8989 0.7677 -5.5773 H 0 0 0 0 0 0 -3.5050 -1.3556 -4.6551 H 0 0 0 0 0 0 -3.7589 -1.7451 -2.9585 H 0 0 0 0 0 0 -4.6353 -0.3957 -3.6697 H 0 0 0 0 0 0 -0.9579 0.6020 -2.0922 H 0 0 0 0 0 0 1.5735 0.6050 -0.8249 H 0 0 0 0 0 0 1.3490 2.0456 0.1459 H 0 0 0 0 0 0 2.0075 -2.1605 4.6811 H 0 0 0 0 0 0 4.0166 -2.8807 3.9735 H 0 0 0 0 0 0 6.4782 -2.8018 4.1636 H 0 0 0 0 0 0 7.7330 -0.7959 3.3924 H 0 0 0 0 0 0 6.5038 1.1444 2.4321 H 0 0 0 0 0 0 4.0335 1.0846 2.2466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04145011 > -37.5094 > 0.000125654 > 1 > ZINC04145011-5196 $$$$ ZINC04145011 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8277 4.1721 -7.8301 C 0 0 0 0 0 0 -3.3778 3.1737 -6.9829 O 0 0 0 0 0 0 -2.6251 2.7417 -5.9128 C 0 0 0 0 0 0 -1.3343 3.2286 -5.5990 C 0 0 0 0 0 0 -0.6364 2.7292 -4.4843 C 0 0 0 0 0 0 -1.2181 1.7340 -3.6648 C 0 0 0 0 0 0 -2.5055 1.2393 -3.9658 C 0 0 0 0 0 0 -3.1971 1.7510 -5.0914 C 0 0 0 0 0 0 -3.0135 0.2689 -3.1235 O 0 0 0 0 0 0 -4.3055 -0.2521 -3.4002 C 0 0 0 0 0 0 -0.5954 1.1686 -2.5212 N 0 0 0 0 0 0 0.6062 1.3988 -1.9666 C 0 0 0 0 0 0 1.4308 2.2026 -2.3940 O 0 0 0 0 0 0 0.9655 0.5976 -0.7137 C 0 0 0 0 0 0 -0.3096 -0.5788 -0.1489 S 0 0 0 0 0 0 0.4344 -1.4029 1.2990 C 0 0 0 0 0 0 -0.1504 -2.3551 1.9605 N 0 0 0 0 0 0 2.1276 -0.1269 1.1707 H 0 0 0 0 0 0 0.4801 -2.9374 3.0693 C 0 0 0 0 0 0 -0.0516 -3.8362 3.7171 O 0 0 0 0 0 0 1.8059 -2.4300 3.4323 C 0 0 0 0 0 0 2.3819 -1.4596 2.6930 C 0 0 0 0 0 0 1.6916 -0.9106 1.6272 N 0 0 0 0 0 0 3.6831 -0.8609 3.0367 C 0 0 0 0 0 0 4.0363 -0.6351 4.3850 C 0 0 0 0 0 0 5.2844 -0.0644 4.7029 C 0 0 0 0 0 0 6.1863 0.2763 3.6764 C 0 0 0 0 0 0 5.8421 0.0436 2.3309 C 0 0 0 0 0 0 4.5939 -0.5256 2.0104 C 0 0 0 0 0 0 -3.5393 4.4033 -8.6226 H 0 0 0 0 0 0 -2.6321 5.0955 -7.2834 H 0 0 0 0 0 0 -1.9068 3.8297 -8.3040 H 0 0 0 0 0 0 -0.8532 3.9871 -6.1968 H 0 0 0 0 0 0 0.3445 3.1299 -4.2831 H 0 0 0 0 0 0 -4.1820 1.3981 -5.3535 H 0 0 0 0 0 0 -4.3395 -0.7373 -4.3766 H 0 0 0 0 0 0 -4.5586 -1.0026 -2.6512 H 0 0 0 0 0 0 -5.0678 0.5270 -3.3560 H 0 0 0 0 0 0 -1.1654 0.4734 -2.0566 H 0 0 0 0 0 0 1.8853 0.0520 -0.9260 H 0 0 0 0 0 0 1.1751 1.3096 0.0848 H 0 0 0 0 0 0 2.3116 -2.8510 4.2887 H 0 0 0 0 0 0 3.3495 -0.8853 5.1808 H 0 0 0 0 0 0 5.5497 0.1122 5.7354 H 0 0 0 0 0 0 7.1445 0.7118 3.9219 H 0 0 0 0 0 0 6.5396 0.2959 1.5449 H 0 0 0 0 0 0 4.3515 -0.7191 0.9758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04145011 > -12.5709 > 0.000117409 > 1 > ZINC04145011-5197 $$$$ ZINC04145011 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.1271 3.6816 -7.5897 C 0 0 0 0 0 0 -2.9621 2.9279 -7.2864 O 0 0 0 0 0 0 -2.6587 2.7059 -5.9608 C 0 0 0 0 0 0 -3.4334 3.1808 -4.8764 C 0 0 0 0 0 0 -3.0478 2.9059 -3.5519 C 0 0 0 0 0 0 -1.8810 2.1512 -3.2889 C 0 0 0 0 0 0 -1.0980 1.6713 -4.3614 C 0 0 0 0 0 0 -1.4981 1.9555 -5.6906 C 0 0 0 0 0 0 0.0291 0.9416 -4.0353 O 0 0 0 0 0 0 0.8385 0.4459 -5.0915 C 0 0 0 0 0 0 -1.4137 1.8248 -1.9887 N 0 0 0 0 0 0 -1.9090 2.1081 -0.7728 C 0 0 0 0 0 0 -2.9356 2.7525 -0.5712 O 0 0 0 0 0 0 -1.1226 1.5838 0.4263 C 0 0 0 0 0 0 0.3448 0.5835 0.0037 S 0 0 0 0 0 0 0.9649 0.1672 1.6158 C 0 0 0 0 0 0 0.3145 0.6368 2.6682 N 0 0 0 0 0 0 0.5327 0.4676 5.7764 H 0 0 0 0 0 0 0.8002 0.3044 3.8659 C 0 0 0 0 0 0 0.1508 0.7637 4.9686 O 0 0 0 0 0 0 1.9393 -0.4929 4.0037 C 0 0 0 0 0 0 2.5514 -0.9330 2.8157 C 0 0 0 0 0 0 2.0444 -0.5943 1.6186 N 0 0 0 0 0 0 3.7659 -1.7795 2.8041 C 0 0 0 0 0 0 4.7092 -1.7176 3.8571 C 0 0 0 0 0 0 5.8600 -2.5312 3.8536 C 0 0 0 0 0 0 6.0864 -3.4250 2.7912 C 0 0 0 0 0 0 5.1620 -3.4999 1.7337 C 0 0 0 0 0 0 4.0140 -2.6829 1.7436 C 0 0 0 0 0 0 -4.2279 3.7684 -8.6715 H 0 0 0 0 0 0 -5.0270 3.1934 -7.2133 H 0 0 0 0 0 0 -4.0657 4.6917 -7.1825 H 0 0 0 0 0 0 -4.3307 3.7600 -5.0299 H 0 0 0 0 0 0 -3.6679 3.2879 -2.7563 H 0 0 0 0 0 0 -0.9265 1.6062 -6.5357 H 0 0 0 0 0 0 1.2434 1.2571 -5.6981 H 0 0 0 0 0 0 1.6812 -0.1027 -4.6711 H 0 0 0 0 0 0 0.2832 -0.2423 -5.7302 H 0 0 0 0 0 0 -0.5606 1.2800 -1.9810 H 0 0 0 0 0 0 -0.8111 2.4368 1.0297 H 0 0 0 0 0 0 -1.7955 0.9861 1.0418 H 0 0 0 0 0 0 2.3299 -0.7762 4.9680 H 0 0 0 0 0 0 4.5603 -1.0286 4.6744 H 0 0 0 0 0 0 6.5714 -2.4667 4.6643 H 0 0 0 0 0 0 6.9688 -4.0490 2.7847 H 0 0 0 0 0 0 5.3317 -4.1816 0.9126 H 0 0 0 0 0 0 3.3107 -2.7472 0.9253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04145011 > -139.861 > 6.32103e-05 > 1 > ZINC04145011-5198 $$$$ ZINC04145381 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.6901 9.6941 -2.9642 C 0 0 0 0 0 0 6.1970 8.4593 -2.4646 O 0 0 0 0 0 0 5.7401 7.5212 -3.3689 C 0 0 0 0 0 0 5.7736 7.7188 -4.7778 C 0 0 0 0 0 0 5.2847 6.6984 -5.6059 C 0 0 0 0 0 0 4.7836 5.5260 -5.0882 C 0 0 0 0 0 0 4.7346 5.2966 -3.7067 C 0 0 0 0 0 0 5.2143 6.3085 -2.8366 C 0 0 0 0 0 0 5.1955 6.1308 -1.3717 C 0 0 0 0 0 0 4.2254 5.6249 -0.5790 C 0 0 0 0 0 0 2.8777 5.2185 -0.9238 C 0 0 0 0 0 0 2.2760 5.2912 -1.9950 O 0 0 0 0 0 0 2.3624 4.7753 0.2327 N 0 0 0 0 0 0 3.2036 4.9471 1.2635 C 0 0 0 0 0 0 2.9770 4.7193 2.4482 O 0 0 0 0 0 0 4.3354 5.4472 0.7798 N 0 0 0 0 0 0 0.9695 4.3524 0.3911 C 0 0 0 0 0 0 0.8306 2.8370 0.2164 C 0 0 0 0 0 0 1.8283 2.1433 0.0223 O 0 0 0 0 0 0 -0.4224 2.3637 0.2934 N 0 0 0 0 0 0 -0.9122 1.0347 0.1801 C 0 0 0 0 0 0 -0.1133 -0.1097 -0.0646 C 0 0 0 0 0 0 -0.7107 -1.3825 -0.1584 C 0 0 0 0 0 0 -2.1038 -1.5249 -0.0100 C 0 0 0 0 0 0 -2.9013 -0.3904 0.2326 C 0 0 0 0 0 0 -2.3060 0.8813 0.3265 C 0 0 0 0 0 0 -3.0765 1.9720 0.5601 F 0 0 0 0 0 0 4.3891 4.7128 -6.1003 O 0 0 0 0 0 0 4.6466 5.4216 -7.2846 C 0 0 0 0 0 0 5.2191 6.6631 -6.9611 O 0 0 0 0 0 0 5.9238 10.2335 -3.5226 H 0 0 0 0 0 0 6.9924 10.3248 -2.1283 H 0 0 0 0 0 0 7.5652 9.5470 -3.5984 H 0 0 0 0 0 0 6.1583 8.6165 -5.2346 H 0 0 0 0 0 0 4.3410 4.3636 -3.3321 H 0 0 0 0 0 0 6.1272 6.3972 -0.8950 H 0 0 0 0 0 0 5.1523 5.6786 1.3200 H 0 0 0 0 0 0 0.3316 4.8576 -0.3361 H 0 0 0 0 0 0 0.5955 4.6320 1.3774 H 0 0 0 0 0 0 -1.1457 3.0477 0.4586 H 0 0 0 0 0 0 0.9569 -0.0429 -0.1849 H 0 0 0 0 0 0 -0.0948 -2.2507 -0.3451 H 0 0 0 0 0 0 -2.5593 -2.5021 -0.0825 H 0 0 0 0 0 0 -3.9703 -0.4907 0.3473 H 0 0 0 0 0 0 3.7124 5.5788 -7.8253 H 0 0 0 0 0 0 5.3343 4.8514 -7.9103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04145381 > -17.6536 > 9.51706e-05 > 1 > ZINC04145381-5199 $$$$ ZINC04146312 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.4874 3.6934 7.0534 C 0 0 0 0 0 0 -3.7226 4.1686 5.6344 C 0 0 0 0 0 0 -2.7404 4.9384 4.9746 C 0 0 0 0 0 0 -2.9603 5.3826 3.6554 C 0 0 0 0 0 0 -4.1641 5.0553 3.0017 C 0 0 0 0 0 0 -5.1501 4.2919 3.6551 C 0 0 0 0 0 0 -4.9285 3.8483 4.9742 C 0 0 0 0 0 0 -4.4455 5.5932 1.3159 S 0 0 0 0 0 0 -3.3728 6.5044 0.8901 O 0 0 0 0 0 0 -5.8633 5.9408 1.1473 O 0 0 0 0 0 0 -4.2423 4.1515 0.3933 N 0 0 0 0 0 0 -3.2485 3.2471 0.4326 C 0 0 0 0 0 0 -3.5291 1.9080 0.0948 C 0 0 0 0 0 0 -2.5132 0.9342 0.1313 C 0 0 0 0 0 0 -1.1957 1.2878 0.5078 C 0 0 0 0 0 0 -0.9128 2.6337 0.8201 C 0 0 0 0 0 0 -1.9302 3.6056 0.7855 C 0 0 0 0 0 0 -0.1153 0.3651 0.5460 N 0 0 0 0 0 0 -0.1515 -0.9733 0.6680 C 0 0 0 0 0 0 -1.1797 -1.6308 0.8070 O 0 0 0 0 0 0 1.2028 -1.6875 0.6598 C 0 0 0 0 0 0 1.1744 -2.9969 -0.1507 C 0 0 0 0 0 0 2.5307 -3.7138 -0.1688 C 0 0 0 0 0 0 2.4247 -5.1967 -1.1485 Cl 0 0 0 0 0 0 -3.8804 4.4208 7.7641 H 0 0 0 0 0 0 -3.9820 2.7379 7.2312 H 0 0 0 0 0 0 -2.4231 3.5611 7.2505 H 0 0 0 0 0 0 -1.8174 5.1924 5.4761 H 0 0 0 0 0 0 -2.2153 5.9728 3.1419 H 0 0 0 0 0 0 -6.0686 4.0540 3.1386 H 0 0 0 0 0 0 -5.6870 3.2635 5.4750 H 0 0 0 0 0 0 -5.1001 3.8565 -0.0425 H 0 0 0 0 0 0 -4.5266 1.6084 -0.1918 H 0 0 0 0 0 0 -2.7672 -0.0792 -0.1421 H 0 0 0 0 0 0 0.0869 2.9375 1.0932 H 0 0 0 0 0 0 -1.6800 4.6295 1.0199 H 0 0 0 0 0 0 0.8047 0.7732 0.5231 H 0 0 0 0 0 0 1.9690 -1.0244 0.2569 H 0 0 0 0 0 0 1.4761 -1.8974 1.6943 H 0 0 0 0 0 0 0.4212 -3.6707 0.2621 H 0 0 0 0 0 0 0.8623 -2.7856 -1.1747 H 0 0 0 0 0 0 3.3117 -3.0887 -0.6027 H 0 0 0 0 0 0 2.8440 -4.0035 0.8350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04146312 > -17.0081 > 0.000112977 > 1 > ZINC04146312-5200 $$$$ ZINC04149287 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.4203 1.8646 0.0349 C 0 0 0 0 0 0 3.5725 0.6703 -0.0182 N 0 0 0 0 0 0 2.1681 0.8200 0.0527 C 0 0 0 0 0 0 1.3946 -0.2863 0.0059 C 0 0 0 0 0 0 1.9532 -1.6332 -0.0999 C 0 0 0 0 0 0 1.2210 -2.6248 -0.0928 O 0 0 0 0 0 0 3.3149 -1.6760 -0.1888 N 0 0 0 0 0 0 4.1392 -0.5705 -0.1503 C 0 0 0 0 0 0 5.3656 -0.6894 -0.2286 O 0 0 0 0 0 0 3.9720 -2.9914 -0.3209 C 0 0 0 0 0 0 0.0642 0.1291 0.0710 N 0 0 0 0 0 0 0.1528 1.4778 0.1688 C 0 0 0 0 0 0 1.3911 1.9666 0.1645 N 0 0 0 0 0 0 -0.9796 2.2705 0.2531 N 0 0 0 0 0 0 -1.1260 3.7068 0.3812 C 0 0 0 0 0 0 -2.5523 4.1799 0.1804 C 0 0 0 0 0 0 -3.1969 4.0307 -1.0623 C 0 0 0 0 0 0 -4.5145 4.4976 -1.2004 C 0 0 0 0 0 0 -5.1309 5.1075 -0.0945 C 0 0 0 0 0 0 -4.5175 5.2656 1.0937 N 0 0 0 0 0 0 -3.2537 4.8193 1.2224 C 0 0 0 0 0 0 -1.1391 -0.6961 0.0216 C 0 0 0 0 0 0 -1.5155 -1.0460 -1.4105 C 0 0 0 0 0 0 -1.9040 -0.0350 -2.3174 C 0 0 0 0 0 0 -2.2501 -0.3655 -3.6423 C 0 0 0 0 0 0 -2.2116 -1.7064 -4.0684 C 0 0 0 0 0 0 -1.8262 -2.7177 -3.1686 C 0 0 0 0 0 0 -1.4802 -2.3890 -1.8433 C 0 0 0 0 0 0 -2.6346 -2.1084 -5.6910 Cl 0 0 0 0 0 0 5.1369 1.7894 0.8539 H 0 0 0 0 0 0 4.9800 1.9740 -0.8949 H 0 0 0 0 0 0 3.8479 2.7801 0.1848 H 0 0 0 0 0 0 4.6089 -3.0124 -1.2069 H 0 0 0 0 0 0 4.6047 -3.1846 0.5468 H 0 0 0 0 0 0 3.2876 -3.8359 -0.4114 H 0 0 0 0 0 0 -1.8554 1.7740 0.2849 H 0 0 0 0 0 0 -0.7644 4.0114 1.3647 H 0 0 0 0 0 0 -0.4809 4.1956 -0.3508 H 0 0 0 0 0 0 -2.6901 3.5636 -1.8943 H 0 0 0 0 0 0 -5.0446 4.3988 -2.1362 H 0 0 0 0 0 0 -6.1425 5.4792 -0.1665 H 0 0 0 0 0 0 -2.7931 4.9679 2.1882 H 0 0 0 0 0 0 -0.9850 -1.5961 0.6171 H 0 0 0 0 0 0 -1.9685 -0.1712 0.4948 H 0 0 0 0 0 0 -1.9320 0.9995 -2.0099 H 0 0 0 0 0 0 -2.5433 0.4086 -4.3363 H 0 0 0 0 0 0 -1.7938 -3.7462 -3.4972 H 0 0 0 0 0 0 -1.1785 -3.1746 -1.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04149287 > -38.1118 > 0.000107971 > 1 > ZINC04149287-5201 $$$$ ZINC04149287 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.3587 1.8761 0.0136 C 0 0 0 0 0 0 3.5181 0.6720 -0.0177 N 0 0 0 0 0 0 2.1098 0.7782 0.0364 C 0 0 0 0 0 0 1.3278 -0.3161 0.0121 C 0 0 0 0 0 0 1.9490 -1.6726 -0.0523 C 0 0 0 0 0 0 1.2393 -2.6757 -0.0158 O 0 0 0 0 0 0 3.3115 -1.6802 -0.1356 N 0 0 0 0 0 0 4.1094 -0.5589 -0.1196 C 0 0 0 0 0 0 5.3338 -0.6402 -0.1903 O 0 0 0 0 0 0 4.0013 -2.9827 -0.2318 C 0 0 0 0 0 0 0.0143 0.0885 0.0487 N 0 0 0 0 0 0 0.0146 1.4372 0.1155 C 0 0 0 0 0 0 -1.0714 2.2125 0.1671 N 0 0 0 0 0 0 -1.1180 3.6644 0.2569 C 0 0 0 0 0 0 -2.5251 4.2125 0.1662 C 0 0 0 0 0 0 -3.2993 4.0576 -1.0019 C 0 0 0 0 0 0 -4.5927 4.6026 -1.0361 C 0 0 0 0 0 0 -5.0637 5.2949 0.0927 C 0 0 0 0 0 0 -4.3263 5.4589 1.2073 N 0 0 0 0 0 0 -3.0879 4.9382 1.2384 C 0 0 0 0 0 0 -1.2015 -0.7463 -0.0191 C 0 0 0 0 0 0 -1.5225 -1.1003 -1.4609 C 0 0 0 0 0 0 -1.9974 -0.1117 -2.3511 C 0 0 0 0 0 0 -2.2811 -0.4417 -3.6909 C 0 0 0 0 0 0 -2.0956 -1.7598 -4.1480 C 0 0 0 0 0 0 -1.6312 -2.7503 -3.2628 C 0 0 0 0 0 0 -1.3479 -2.4228 -1.9224 C 0 0 0 0 0 0 -2.4341 -2.1577 -5.7902 Cl 0 0 0 0 0 0 5.0768 1.8227 0.8350 H 0 0 0 0 0 0 4.9299 1.9675 -0.9128 H 0 0 0 0 0 0 3.7916 2.7972 0.1412 H 0 0 0 0 0 0 4.6552 -3.0102 -1.1057 H 0 0 0 0 0 0 4.6238 -3.1490 0.6493 H 0 0 0 0 0 0 3.3390 -3.8459 -0.3187 H 0 0 0 0 0 0 -1.9908 1.7868 0.2087 H 0 0 0 0 0 0 -0.6668 3.9868 1.1975 H 0 0 0 0 0 0 -0.5302 4.1068 -0.5493 H 0 0 0 0 0 0 -2.9101 3.5275 -1.8590 H 0 0 0 0 0 0 -5.2190 4.5026 -1.9111 H 0 0 0 0 0 0 -6.0531 5.7282 0.0998 H 0 0 0 0 0 0 -2.5305 5.0979 2.1498 H 0 0 0 0 0 0 -1.0507 -1.6445 0.5816 H 0 0 0 0 0 0 -2.0428 -0.2191 0.4325 H 0 0 0 0 0 0 -2.1549 0.9032 -2.0196 H 0 0 0 0 0 0 -2.6472 0.3117 -4.3737 H 0 0 0 0 0 0 -1.4977 -3.7635 -3.6146 H 0 0 0 0 0 0 -0.9993 -3.1992 -1.2555 H 0 0 0 0 0 0 1.2887 1.8729 0.1046 N 0 3 0 0 0 0 1.5720 2.8432 0.1329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04149287 > -7.12572 > 8.37365e-05 > 1 > ZINC04149287-5202 $$$$ ZINC04156340 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7384 -9.3037 1.5491 C 0 0 0 0 0 0 2.5356 -8.6628 0.4521 C 0 0 0 0 0 0 3.1037 -9.4204 -0.4233 N 0 0 0 0 0 0 3.7873 -8.8546 -1.4514 N 0 0 0 0 0 0 4.4708 -9.5331 -2.3836 C 0 0 0 0 0 0 4.5134 -10.7604 -2.4510 O 0 0 0 0 0 0 5.1431 -8.6777 -3.4184 C 0 0 0 0 0 0 5.7099 -7.4171 -3.0725 C 0 0 0 0 0 0 6.3527 -6.6184 -4.0466 C 0 0 0 0 0 0 6.4208 -7.1135 -5.3576 C 0 0 0 0 0 0 5.8882 -8.3393 -5.6968 C 0 0 0 0 0 0 5.2462 -9.1520 -4.7497 C 0 0 0 0 0 0 6.0974 -8.5758 -7.0163 O 0 0 0 0 0 0 6.7886 -7.4543 -7.5029 C 0 0 0 0 0 0 6.9813 -6.5411 -6.4526 O 0 0 0 0 0 0 2.6509 -7.1928 0.4407 C 0 0 0 0 0 0 3.8846 -6.5715 0.7277 C 0 0 0 0 0 0 3.9950 -5.1676 0.7106 C 0 0 0 0 0 0 2.8718 -4.3644 0.4185 C 0 0 0 0 0 0 1.6363 -4.9914 0.1251 C 0 0 0 0 0 0 1.5278 -6.3955 0.1431 C 0 0 0 0 0 0 3.0616 -2.9559 0.4048 N 0 0 0 0 0 0 2.1472 -1.9728 0.4652 C 0 0 0 0 0 0 0.9441 -2.1403 0.6515 O 0 0 0 0 0 0 2.7196 -0.5850 0.3994 C 0 0 0 0 0 0 2.1293 0.4525 1.1553 C 0 0 0 0 0 0 2.6435 1.7632 1.0956 C 0 0 0 0 0 0 3.7462 2.0502 0.2697 C 0 0 0 0 0 0 4.3305 1.0275 -0.5011 C 0 0 0 0 0 0 3.8180 -0.2844 -0.4420 C 0 0 0 0 0 0 4.3769 3.6533 0.1956 Cl 0 0 0 0 0 0 0.7039 -8.9613 1.5283 H 0 0 0 0 0 0 1.7305 -10.3908 1.4566 H 0 0 0 0 0 0 2.1574 -9.0553 2.5241 H 0 0 0 0 0 0 3.7544 -7.8488 -1.5016 H 0 0 0 0 0 0 5.6692 -7.0581 -2.0546 H 0 0 0 0 0 0 6.7867 -5.6621 -3.7956 H 0 0 0 0 0 0 4.8411 -10.1137 -5.0316 H 0 0 0 0 0 0 6.2081 -6.9834 -8.2971 H 0 0 0 0 0 0 7.7557 -7.7660 -7.8993 H 0 0 0 0 0 0 4.7495 -7.1756 0.9654 H 0 0 0 0 0 0 4.9502 -4.7158 0.9368 H 0 0 0 0 0 0 0.7553 -4.4171 -0.1222 H 0 0 0 0 0 0 0.5770 -6.8580 -0.0822 H 0 0 0 0 0 0 4.0145 -2.6319 0.3931 H 0 0 0 0 0 0 1.2759 0.2410 1.7852 H 0 0 0 0 0 0 2.1894 2.5504 1.6798 H 0 0 0 0 0 0 5.1681 1.2557 -1.1441 H 0 0 0 0 0 0 4.2665 -1.0478 -1.0610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04156340 > 32.5795 > 8.33761e-05 > 1 > ZINC04156340-5203 $$$$ ZINC04158153 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.5729 -7.4412 2.7182 C 0 0 0 0 0 0 3.3800 -6.7483 3.6585 O 0 0 0 0 0 0 3.0948 -5.4237 3.9078 C 0 0 0 0 0 0 3.9352 -4.7509 4.8162 C 0 0 0 0 0 0 3.7210 -3.3958 5.1320 C 0 0 0 0 0 0 2.6545 -2.6898 4.5377 C 0 0 0 0 0 0 1.8056 -3.3560 3.6292 C 0 0 0 0 0 0 2.0230 -4.7116 3.3143 C 0 0 0 0 0 0 2.4152 -1.2264 4.8829 C 0 0 0 0 0 0 3.1293 -0.2469 3.9565 C 0 0 0 0 0 0 2.8943 1.0808 4.3028 N 0 0 0 0 0 0 2.3096 1.3024 5.0909 H 0 0 0 0 0 0 3.4134 2.1192 3.6221 C 0 0 0 0 0 0 3.1556 3.2699 3.9678 O 0 0 0 0 0 0 4.2693 1.7577 2.4829 C 0 0 0 0 0 0 4.4702 0.4446 2.1959 C 0 0 0 0 0 0 3.8734 -0.5722 2.9486 N 0 0 0 0 0 0 5.3346 0.0153 1.0253 C 0 0 0 0 0 0 5.6144 1.1676 0.0433 C 0 0 0 0 0 0 5.9783 2.3942 0.7684 N 0 0 0 0 0 0 4.9166 2.8778 1.6737 C 0 0 0 0 0 0 7.1459 3.0424 0.5194 C 0 0 0 0 0 0 7.8773 2.7605 -0.4304 O 0 0 0 0 0 0 7.5639 4.1615 1.4331 C 0 0 0 0 0 0 7.7289 5.4542 0.8876 C 0 0 0 0 0 0 8.1320 6.5310 1.7006 C 0 0 0 0 0 0 8.3891 6.3192 3.0674 C 0 0 0 0 0 0 8.2545 5.0293 3.6149 C 0 0 0 0 0 0 7.8535 3.9463 2.8069 C 0 0 0 0 0 0 7.7453 2.3811 3.5398 Cl 0 0 0 0 0 0 2.9337 -8.4649 2.6201 H 0 0 0 0 0 0 1.5329 -7.4881 3.0439 H 0 0 0 0 0 0 2.6233 -6.9781 1.7318 H 0 0 0 0 0 0 4.7568 -5.2834 5.2723 H 0 0 0 0 0 0 4.3854 -2.9032 5.8269 H 0 0 0 0 0 0 0.9864 -2.8294 3.1619 H 0 0 0 0 0 0 1.3532 -5.1823 2.6117 H 0 0 0 0 0 0 1.3429 -1.0294 4.8554 H 0 0 0 0 0 0 2.7381 -1.0490 5.9095 H 0 0 0 0 0 0 6.2770 -0.3586 1.4280 H 0 0 0 0 0 0 4.8639 -0.8190 0.5037 H 0 0 0 0 0 0 6.3752 0.8503 -0.6720 H 0 0 0 0 0 0 4.7202 1.3745 -0.5460 H 0 0 0 0 0 0 5.2589 3.6416 2.3699 H 0 0 0 0 0 0 4.1413 3.3545 1.0732 H 0 0 0 0 0 0 7.5426 5.6187 -0.1646 H 0 0 0 0 0 0 8.2484 7.5173 1.2739 H 0 0 0 0 0 0 8.7007 7.1425 3.6940 H 0 0 0 0 0 0 8.4680 4.8650 4.6610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04158153 > 22.5882 > 7.74332e-05 > 1 > ZINC04158153-5204 $$$$ ZINC04158153 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.0624 -7.1772 3.2384 C 0 0 0 0 0 0 4.6052 -6.0932 3.9774 O 0 0 0 0 0 0 3.8674 -4.9336 4.0686 C 0 0 0 0 0 0 4.4191 -3.8856 4.8313 C 0 0 0 0 0 0 3.7366 -2.6636 4.9801 C 0 0 0 0 0 0 2.4864 -2.4689 4.3567 C 0 0 0 0 0 0 1.9235 -3.5146 3.5958 C 0 0 0 0 0 0 2.6073 -4.7375 3.4507 C 0 0 0 0 0 0 1.7486 -1.1437 4.5027 C 0 0 0 0 0 0 2.4982 0.0216 3.8717 C 0 0 0 0 0 0 2.6252 1.1465 4.5064 N 0 0 0 0 0 0 2.9191 -1.1580 2.1827 H 0 0 0 0 0 0 3.3239 2.1993 3.8940 C 0 0 0 0 0 0 3.4525 3.2837 4.4602 O 0 0 0 0 0 0 3.8940 1.9613 2.5517 C 0 0 0 0 0 0 3.7023 0.7566 1.9702 C 0 0 0 0 0 0 2.9877 -0.2411 2.6026 N 0 0 0 0 0 0 4.2481 0.4195 0.5950 C 0 0 0 0 0 0 4.7216 1.6742 -0.1640 C 0 0 0 0 0 0 5.4846 2.5677 0.7216 N 0 0 0 0 0 0 4.7037 3.0630 1.8739 C 0 0 0 0 0 0 6.7541 2.9451 0.4195 C 0 0 0 0 0 0 7.2707 2.7323 -0.6779 O 0 0 0 0 0 0 7.5667 3.6556 1.4663 C 0 0 0 0 0 0 8.0264 4.9637 1.1958 C 0 0 0 0 0 0 8.7989 5.6632 2.1429 C 0 0 0 0 0 0 9.1311 5.0518 3.3656 C 0 0 0 0 0 0 8.7014 3.7382 3.6331 C 0 0 0 0 0 0 7.9300 3.0310 2.6890 C 0 0 0 0 0 0 7.4698 1.4050 3.0669 Cl 0 0 0 0 0 0 4.7559 -8.0174 3.2709 H 0 0 0 0 0 0 3.1158 -7.5148 3.6628 H 0 0 0 0 0 0 3.9158 -6.9116 2.1907 H 0 0 0 0 0 0 5.3781 -4.0238 5.3090 H 0 0 0 0 0 0 4.1807 -1.8738 5.5702 H 0 0 0 0 0 0 0.9610 -3.3885 3.1209 H 0 0 0 0 0 0 2.1420 -5.5126 2.8616 H 0 0 0 0 0 0 0.7535 -1.2074 4.0613 H 0 0 0 0 0 0 1.5996 -0.9473 5.5658 H 0 0 0 0 0 0 5.0965 -0.2532 0.7308 H 0 0 0 0 0 0 3.5038 -0.1198 0.0081 H 0 0 0 0 0 0 5.2807 1.3683 -1.0500 H 0 0 0 0 0 0 3.8577 2.2271 -0.5352 H 0 0 0 0 0 0 5.3179 3.5493 2.6299 H 0 0 0 0 0 0 4.0106 3.8269 1.5203 H 0 0 0 0 0 0 7.7814 5.4331 0.2531 H 0 0 0 0 0 0 9.1398 6.6664 1.9287 H 0 0 0 0 0 0 9.7253 5.5847 4.0940 H 0 0 0 0 0 0 8.9711 3.2640 4.5655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04158153 > 35.239 > 8.43998e-05 > 1 > ZINC04158153-5205 $$$$ ZINC04158153 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.4440 -7.2425 4.0975 C 0 0 0 0 0 0 4.0951 -6.2539 5.0548 O 0 0 0 0 0 0 3.4548 -5.1176 4.6107 C 0 0 0 0 0 0 3.1353 -4.1458 5.5796 C 0 0 0 0 0 0 2.4813 -2.9526 5.2179 C 0 0 0 0 0 0 2.1346 -2.7148 3.8722 C 0 0 0 0 0 0 2.4522 -3.6803 2.8947 C 0 0 0 0 0 0 3.1071 -4.8732 3.2586 C 0 0 0 0 0 0 1.4240 -1.4279 3.4796 C 0 0 0 0 0 0 2.3802 -0.2927 3.1593 C 0 0 0 0 0 0 2.7031 0.5201 4.1595 N 0 0 0 0 0 0 4.6378 2.8827 4.6959 H 0 0 0 0 0 0 3.5644 1.5069 3.8974 C 0 0 0 0 0 0 3.9097 2.3329 4.9202 O 0 0 0 0 0 0 4.1017 1.6964 2.6139 C 0 0 0 0 0 0 3.6805 0.7818 1.6371 C 0 0 0 0 0 0 2.8160 -0.2061 1.9056 N 0 0 0 0 0 0 4.1842 0.8949 0.2185 C 0 0 0 0 0 0 4.5792 2.3389 -0.1232 C 0 0 0 0 0 0 5.5115 2.9061 0.8674 N 0 0 0 0 0 0 5.0887 2.8140 2.2828 C 0 0 0 0 0 0 6.5799 3.6416 0.4572 C 0 0 0 0 0 0 6.7698 3.9528 -0.7186 O 0 0 0 0 0 0 7.5617 4.1183 1.4909 C 0 0 0 0 0 0 7.6740 5.5053 1.7334 C 0 0 0 0 0 0 8.5900 5.9944 2.6847 C 0 0 0 0 0 0 9.4130 5.0981 3.3913 C 0 0 0 0 0 0 9.3265 3.7161 3.1373 C 0 0 0 0 0 0 8.4131 3.2201 2.1856 C 0 0 0 0 0 0 8.3729 1.5136 1.8994 Cl 0 0 0 0 0 0 4.9449 -8.0694 4.6008 H 0 0 0 0 0 0 3.5604 -7.6457 3.6009 H 0 0 0 0 0 0 5.1319 -6.8471 3.3489 H 0 0 0 0 0 0 3.3998 -4.3185 6.6124 H 0 0 0 0 0 0 2.2550 -2.2155 5.9758 H 0 0 0 0 0 0 2.2018 -3.5035 1.8583 H 0 0 0 0 0 0 3.3341 -5.5839 2.4794 H 0 0 0 0 0 0 0.7853 -1.6119 2.6155 H 0 0 0 0 0 0 0.7587 -1.1205 4.2871 H 0 0 0 0 0 0 5.0431 0.2323 0.1079 H 0 0 0 0 0 0 3.4188 0.5407 -0.4731 H 0 0 0 0 0 0 4.9801 2.3531 -1.1379 H 0 0 0 0 0 0 3.6872 2.9661 -0.1384 H 0 0 0 0 0 0 5.9417 2.6616 2.9418 H 0 0 0 0 0 0 4.6381 3.7675 2.5632 H 0 0 0 0 0 0 7.0536 6.1987 1.1824 H 0 0 0 0 0 0 8.6667 7.0575 2.8660 H 0 0 0 0 0 0 10.1206 5.4707 4.1183 H 0 0 0 0 0 0 9.9711 3.0306 3.6683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04158153 > -53.4473 > 0.000108206 > 1 > ZINC04158153-5206 $$$$ ZINC04160462 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 5.4946 3.7189 -3.1140 C 0 0 0 0 0 0 5.3137 2.3489 -3.3846 C 0 0 0 0 0 0 4.8455 1.4862 -2.3747 C 0 0 0 0 0 0 4.5670 1.9904 -1.0833 C 0 0 0 0 0 0 4.7323 3.3662 -0.8231 C 0 0 0 0 0 0 5.2017 4.2273 -1.8338 C 0 0 0 0 0 0 4.0669 1.1659 -0.0414 N 0 0 0 0 0 0 4.4114 -0.0958 0.3243 C 0 0 0 0 0 0 3.3292 -0.9668 1.2418 S 0 0 0 0 0 0 5.6100 -0.5351 -0.1837 N 0 0 0 0 0 0 6.8514 0.1990 0.1472 C 0 0 0 0 0 0 7.3176 -0.0175 1.5838 C 0 0 0 0 0 0 8.1823 -1.0094 1.8910 C 0 0 0 0 0 0 8.6659 -1.2337 3.2530 C 0 0 0 0 0 0 9.5502 -2.2869 3.5802 C 0 0 0 0 0 0 9.9428 -2.4097 4.9233 C 0 0 0 0 0 0 9.4891 -1.5418 5.8970 C 0 0 0 0 0 0 8.6098 -0.4876 5.5985 C 0 0 0 0 0 0 8.2005 -0.3440 4.2522 C 0 0 0 0 0 0 7.3175 0.6961 3.8723 N 0 0 0 0 0 0 6.9929 1.3311 4.5830 H 0 0 0 0 0 0 6.8632 0.9234 2.6250 C 0 0 0 0 0 0 6.1165 1.8773 2.4188 O 0 0 0 0 0 0 10.0211 -1.8873 7.0967 O 0 0 0 0 0 0 10.8275 -3.0112 6.8508 C 0 0 0 0 0 0 10.7726 -3.3259 5.4828 O 0 0 0 0 0 0 5.8485 -1.8791 -0.7676 C 0 0 0 0 0 0 4.8194 -2.3362 -1.8245 C 0 0 0 0 0 0 4.7421 -3.8549 -1.6681 C 0 0 0 0 0 0 4.9624 -4.0961 -0.1761 C 0 0 0 0 0 0 5.9796 -3.0331 0.2511 C 0 0 0 0 0 0 5.8540 4.3806 -3.8893 H 0 0 0 0 0 0 5.5299 1.9590 -4.3686 H 0 0 0 0 0 0 4.6989 0.4406 -2.6007 H 0 0 0 0 0 0 4.5183 3.7643 0.1590 H 0 0 0 0 0 0 5.3379 5.2785 -1.6251 H 0 0 0 0 0 0 3.3174 1.5580 0.5065 H 0 0 0 0 0 0 7.6542 -0.0986 -0.5265 H 0 0 0 0 0 0 6.7426 1.2698 -0.0195 H 0 0 0 0 0 0 8.5324 -1.6795 1.1206 H 0 0 0 0 0 0 9.9130 -2.9765 2.8329 H 0 0 0 0 0 0 8.2676 0.1783 6.3764 H 0 0 0 0 0 0 11.8575 -2.7927 7.1354 H 0 0 0 0 0 0 10.4641 -3.8572 7.4356 H 0 0 0 0 0 0 6.8003 -1.8393 -1.2980 H 0 0 0 0 0 0 3.8289 -1.9198 -1.6432 H 0 0 0 0 0 0 5.1077 -2.0431 -2.8345 H 0 0 0 0 0 0 5.5436 -4.3262 -2.2386 H 0 0 0 0 0 0 3.7958 -4.2651 -2.0229 H 0 0 0 0 0 0 5.2997 -5.1101 0.0410 H 0 0 0 0 0 0 4.0244 -3.9429 0.3595 H 0 0 0 0 0 0 6.9866 -3.4483 0.1999 H 0 0 0 0 0 0 5.8216 -2.7240 1.2848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04160462 > 61.6002 > 8.62911e-05 > 1 > ZINC04160462-5207 $$$$ ZINC04160473 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.9812 -0.7056 5.0543 C 0 0 0 0 0 0 -5.3923 -1.1280 3.7043 C 0 0 0 0 0 0 -5.6575 -0.1128 2.6895 N 0 0 0 0 0 0 -5.3858 -0.2255 1.3659 C 0 0 0 0 0 0 -4.5673 -1.5230 0.6903 S 0 0 0 0 0 0 -5.7132 0.9374 0.7152 N 0 0 0 0 0 0 -6.9795 1.6937 0.8936 C 0 0 0 0 0 0 -8.0880 1.0658 1.6898 C 0 0 0 0 0 0 -8.5826 1.4817 2.9003 C 0 0 0 0 0 0 -9.6385 0.6569 3.3867 C 0 0 0 0 0 0 -9.9434 -0.3704 2.5335 C 0 0 0 0 0 0 -8.9461 -0.3391 1.1065 S 0 0 0 0 0 0 -4.9211 1.4361 -0.4271 C 0 0 0 0 0 0 -3.5562 1.9850 -0.0174 C 0 0 0 0 0 0 -2.4173 1.3494 -0.3726 C 0 0 0 0 0 0 -1.0919 1.8564 -0.0182 C 0 0 0 0 0 0 0.0983 1.1804 -0.3714 C 0 0 0 0 0 0 1.3148 1.7607 0.0241 C 0 0 0 0 0 0 1.3603 2.9457 0.7320 C 0 0 0 0 0 0 0.1924 3.6365 1.0962 C 0 0 0 0 0 0 -1.0448 3.0708 0.7090 C 0 0 0 0 0 0 -2.2660 3.7073 1.0395 N 0 0 0 0 0 0 -2.2295 4.5742 1.5500 H 0 0 0 0 0 0 -3.4963 3.2544 0.7301 C 0 0 0 0 0 0 -4.4802 3.9018 1.0787 O 0 0 0 0 0 0 2.6526 3.2760 0.9821 O 0 0 0 0 0 0 3.4287 2.2555 0.4074 C 0 0 0 0 0 0 2.5772 1.3123 -0.1912 O 0 0 0 0 0 0 -5.5444 0.2303 5.4042 H 0 0 0 0 0 0 -7.0620 -0.5734 4.9894 H 0 0 0 0 0 0 -5.7871 -1.4646 5.8127 H 0 0 0 0 0 0 -5.8299 -2.0788 3.3947 H 0 0 0 0 0 0 -4.3157 -1.2810 3.7943 H 0 0 0 0 0 0 -6.1692 0.7126 2.9621 H 0 0 0 0 0 0 -6.7280 2.6573 1.3372 H 0 0 0 0 0 0 -7.3830 1.9262 -0.0925 H 0 0 0 0 0 0 -8.2261 2.3411 3.4505 H 0 0 0 0 0 0 -10.1321 0.8465 4.3293 H 0 0 0 0 0 0 -10.6957 -1.1383 2.6455 H 0 0 0 0 0 0 -5.4486 2.2420 -0.9388 H 0 0 0 0 0 0 -4.8024 0.6541 -1.1779 H 0 0 0 0 0 0 -2.4640 0.4255 -0.9307 H 0 0 0 0 0 0 0.0804 0.2519 -0.9226 H 0 0 0 0 0 0 0.2527 4.5611 1.6503 H 0 0 0 0 0 0 4.0260 1.7700 1.1803 H 0 0 0 0 0 0 4.0922 2.6800 -0.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04160473 > 20.1573 > 0.000110925 > 1 > ZINC04160473-5208 $$$$ ZINC04160473 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.8919 0.0479 5.2343 C 0 0 0 0 0 0 -5.2788 -0.5279 3.9537 C 0 0 0 0 0 0 -5.6361 0.2922 2.8005 N 0 0 0 0 0 0 -5.3414 -0.0016 1.5098 C 0 0 0 0 0 0 -4.4283 -1.3145 1.0137 S 0 0 0 0 0 0 -5.7655 1.0097 0.6886 N 0 0 0 0 0 0 -7.1720 1.4612 0.5812 C 0 0 0 0 0 0 -8.2055 0.7570 1.4111 C 0 0 0 0 0 0 -8.8220 1.2161 2.5482 C 0 0 0 0 0 0 -9.7529 0.2851 3.0943 C 0 0 0 0 0 0 -9.8422 -0.8671 2.3592 C 0 0 0 0 0 0 -8.7891 -0.8296 0.9735 S 0 0 0 0 0 0 -4.9070 1.5745 -0.3707 C 0 0 0 0 0 0 -3.5186 2.0272 0.0816 C 0 0 0 0 0 0 -2.3711 1.3854 -0.4235 C 0 0 0 0 0 0 -1.1027 1.8071 0.0153 C 0 0 0 0 0 0 0.0620 1.1686 -0.4729 C 0 0 0 0 0 0 1.2993 1.6281 -0.0008 C 0 0 0 0 0 0 1.3883 2.6617 0.9061 C 0 0 0 0 0 0 0.2469 3.3057 1.4026 C 0 0 0 0 0 0 -1.0243 2.8778 0.9573 C 0 0 0 0 0 0 -2.1316 3.4875 1.4271 N 0 0 0 0 0 0 -5.2055 3.3978 1.0900 H 0 0 0 0 0 0 -3.3368 3.0768 1.0050 C 0 0 0 0 0 0 -4.4249 3.7173 1.5053 O 0 0 0 0 0 0 2.6923 2.9041 1.1931 O 0 0 0 0 0 0 3.4299 1.9800 0.4345 C 0 0 0 0 0 0 2.5425 1.1876 -0.3130 O 0 0 0 0 0 0 -5.5322 1.0590 5.4284 H 0 0 0 0 0 0 -6.9805 0.0785 5.1735 H 0 0 0 0 0 0 -5.6275 -0.5661 6.0959 H 0 0 0 0 0 0 -5.6342 -1.5488 3.8025 H 0 0 0 0 0 0 -4.1922 -0.5738 4.0453 H 0 0 0 0 0 0 -6.1886 1.1180 2.9633 H 0 0 0 0 0 0 -7.2047 2.5268 0.8088 H 0 0 0 0 0 0 -7.4691 1.3753 -0.4652 H 0 0 0 0 0 0 -8.6400 2.1768 3.0084 H 0 0 0 0 0 0 -10.3180 0.4916 3.9923 H 0 0 0 0 0 0 -10.4629 -1.7339 2.5386 H 0 0 0 0 0 0 -5.3965 2.4292 -0.8398 H 0 0 0 0 0 0 -4.8034 0.8292 -1.1612 H 0 0 0 0 0 0 -2.4644 0.5678 -1.1232 H 0 0 0 0 0 0 0.0137 0.3547 -1.1801 H 0 0 0 0 0 0 0.3297 4.1121 2.1126 H 0 0 0 0 0 0 4.0154 1.3449 1.1004 H 0 0 0 0 0 0 4.1018 2.5131 -0.2393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04160473 > -23.558 > 0.000150667 > 1 > ZINC04160473-5209 $$$$ ZINC04160518 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.7870 2.1595 2.9308 C 0 0 0 0 0 0 1.4166 1.8749 1.5476 N 0 0 0 0 0 0 2.2683 1.8540 0.4930 C 0 0 0 0 0 0 3.8910 2.2600 0.5986 S 0 0 0 0 0 0 1.5737 1.6375 -0.6699 N 0 0 0 0 0 0 0.5361 0.5925 -0.8614 C 0 0 0 0 0 0 0.3985 -0.4777 0.1838 C 0 0 0 0 0 0 -0.6722 -0.7016 1.0121 C 0 0 0 0 0 0 -0.4793 -1.8084 1.8895 C 0 0 0 0 0 0 0.7321 -2.4219 1.7091 C 0 0 0 0 0 0 1.6581 -1.6585 0.4477 S 0 0 0 0 0 0 1.9688 2.2794 -1.9398 C 0 0 0 0 0 0 1.6614 3.7746 -1.9759 C 0 0 0 0 0 0 2.6571 4.6890 -1.9839 C 0 0 0 0 0 0 2.3981 6.1276 -2.0420 C 0 0 0 0 0 0 3.4266 7.0892 -2.0350 C 0 0 0 0 0 0 3.1078 8.4600 -2.0992 C 0 0 0 0 0 0 1.7474 8.8692 -2.1445 C 0 0 0 0 0 0 0.7234 7.9015 -2.1615 C 0 0 0 0 0 0 1.0525 6.5326 -2.1081 C 0 0 0 0 0 0 0.0441 5.5379 -2.1166 N 0 0 0 0 0 0 -0.9170 5.8325 -2.1712 H 0 0 0 0 0 0 0.2546 4.2087 -2.0561 C 0 0 0 0 0 0 -0.7079 3.4456 -2.0663 O 0 0 0 0 0 0 1.4022 10.2010 -2.1808 O 0 0 0 0 0 0 2.4492 11.0905 -1.8079 C 0 0 0 0 0 0 3.7465 10.6852 -2.5245 C 0 0 0 0 0 0 4.1312 9.3799 -2.1077 O 0 0 0 0 0 0 2.1879 3.1696 3.0267 H 0 0 0 0 0 0 0.9141 2.0762 3.5778 H 0 0 0 0 0 0 2.5389 1.4519 3.2832 H 0 0 0 0 0 0 0.4660 1.5984 1.3535 H 0 0 0 0 0 0 0.7175 0.0912 -1.8127 H 0 0 0 0 0 0 -0.4223 1.0986 -0.9800 H 0 0 0 0 0 0 -1.5804 -0.1156 1.0196 H 0 0 0 0 0 0 -1.2272 -2.1134 2.6077 H 0 0 0 0 0 0 1.1372 -3.2787 2.2287 H 0 0 0 0 0 0 3.0269 2.1078 -2.1402 H 0 0 0 0 0 0 1.4444 1.8261 -2.7818 H 0 0 0 0 0 0 3.6880 4.3692 -1.9366 H 0 0 0 0 0 0 4.4610 6.7823 -1.9879 H 0 0 0 0 0 0 -0.3066 8.2221 -2.2062 H 0 0 0 0 0 0 2.1644 12.1062 -2.0827 H 0 0 0 0 0 0 2.5825 11.0734 -0.7252 H 0 0 0 0 0 0 3.6146 10.7051 -3.6073 H 0 0 0 0 0 0 4.5483 11.3832 -2.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04160518 > 13.8694 > 4.71382e-05 > 1 > ZINC04160518-5210 $$$$ ZINC04160518 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.9386 2.5047 2.7456 C 0 0 0 0 0 0 0.8657 2.0413 1.3632 N 0 0 0 0 0 0 1.9112 2.0031 0.5006 C 0 0 0 0 0 0 3.4570 2.5435 0.8486 S 0 0 0 0 0 0 1.4829 1.6046 -0.7373 N 0 0 0 0 0 0 0.8554 0.2924 -1.0128 C 0 0 0 0 0 0 0.7302 -0.6797 0.1237 C 0 0 0 0 0 0 -0.4041 -1.0152 0.8199 C 0 0 0 0 0 0 -0.1673 -1.9774 1.8446 C 0 0 0 0 0 0 1.1431 -2.3708 1.9087 C 0 0 0 0 0 0 2.1141 -1.5728 0.7042 S 0 0 0 0 0 0 1.8628 2.3236 -1.9685 C 0 0 0 0 0 0 1.5914 3.8274 -1.9574 C 0 0 0 0 0 0 2.6663 4.7385 -2.0109 C 0 0 0 0 0 0 2.3969 6.1213 -1.9852 C 0 0 0 0 0 0 3.4544 7.0512 -2.0308 C 0 0 0 0 0 0 3.1847 8.4310 -2.0115 C 0 0 0 0 0 0 1.8431 8.8816 -1.9187 C 0 0 0 0 0 0 0.7930 7.9442 -1.8829 C 0 0 0 0 0 0 1.0471 6.5568 -1.9125 C 0 0 0 0 0 0 0.0227 5.6761 -1.8674 N 0 0 0 0 0 0 -0.4611 2.6217 -1.9499 H 0 0 0 0 0 0 0.2841 4.3561 -1.8886 C 0 0 0 0 0 0 -0.7707 3.5022 -1.8406 O 0 0 0 0 0 0 1.5420 10.2242 -1.8703 O 0 0 0 0 0 0 2.6466 11.0629 -1.5518 C 0 0 0 0 0 0 3.8618 10.6516 -2.3973 C 0 0 0 0 0 0 4.2361 9.3169 -2.0745 O 0 0 0 0 0 0 1.2440 3.5513 2.7889 H 0 0 0 0 0 0 -0.0359 2.4150 3.2250 H 0 0 0 0 0 0 1.6539 1.9104 3.3162 H 0 0 0 0 0 0 -0.0180 1.6939 1.0276 H 0 0 0 0 0 0 1.4290 -0.1926 -1.8043 H 0 0 0 0 0 0 -0.1338 0.4715 -1.4343 H 0 0 0 0 0 0 -1.3884 -0.6093 0.6355 H 0 0 0 0 0 0 -0.9555 -2.3438 2.4872 H 0 0 0 0 0 0 1.6006 -3.0820 2.5822 H 0 0 0 0 0 0 2.9246 2.1510 -2.1526 H 0 0 0 0 0 0 1.3462 1.8994 -2.8306 H 0 0 0 0 0 0 3.6855 4.3823 -2.0514 H 0 0 0 0 0 0 4.4781 6.7128 -2.0877 H 0 0 0 0 0 0 -0.2258 8.2969 -1.8214 H 0 0 0 0 0 0 2.3740 12.0985 -1.7556 H 0 0 0 0 0 0 2.8722 10.9909 -0.4868 H 0 0 0 0 0 0 3.6365 10.7262 -3.4622 H 0 0 0 0 0 0 4.7052 11.3128 -2.1980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04160518 > 0.671405 > 9.68494e-05 > 1 > ZINC04160518-5211 $$$$ ZINC04161308 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8968 -3.4444 5.4574 C 0 0 0 0 0 0 2.7540 -3.3407 4.3327 O 0 0 0 0 0 0 2.0433 -3.2922 3.1095 C 0 0 0 0 0 0 3.0612 -3.1776 1.9708 C 0 0 0 0 0 0 2.3996 -3.1043 0.6764 N 0 0 0 0 0 0 1.8838 -2.0282 0.0405 C 0 0 0 0 0 0 1.2862 -2.3469 -1.1127 N 0 0 0 0 0 0 1.4250 -3.7063 -1.2492 N 0 0 0 0 0 0 2.0869 -4.1095 -0.1646 C 0 0 0 0 0 0 2.4993 -5.7887 0.1844 S 0 0 0 0 0 0 1.8115 -6.5828 -1.3117 C 0 0 0 0 0 0 1.9805 -8.1018 -1.3686 C 0 0 0 0 0 0 1.5574 -8.7083 -2.3485 O 0 0 0 0 0 0 2.5889 -8.6782 -0.3190 N 0 0 0 0 0 0 2.8937 -10.0411 -0.0489 C 0 0 0 0 0 0 2.6631 -11.1036 -0.9580 C 0 0 0 0 0 0 2.9997 -12.4258 -0.6077 C 0 0 0 0 0 0 3.5703 -12.7022 0.6485 C 0 0 0 0 0 0 3.8055 -11.6522 1.5555 C 0 0 0 0 0 0 3.4706 -10.3289 1.2100 C 0 0 0 0 0 0 3.7743 -9.0609 2.3470 Cl 0 0 0 0 0 0 1.8982 -0.6567 0.5450 C 0 0 0 0 0 0 3.1312 -0.0191 0.8054 C 0 0 0 0 0 0 3.1631 1.2896 1.3248 C 0 0 0 0 0 0 1.9592 1.9712 1.5833 C 0 0 0 0 0 0 0.7261 1.3493 1.3105 C 0 0 0 0 0 0 0.6892 0.0441 0.7826 C 0 0 0 0 0 0 -0.5282 -0.5138 0.5091 O 0 0 0 0 0 0 1.2965 -4.3542 5.4148 H 0 0 0 0 0 0 2.4920 -3.4780 6.3700 H 0 0 0 0 0 0 1.2271 -2.5858 5.5250 H 0 0 0 0 0 0 1.3678 -2.4346 3.1026 H 0 0 0 0 0 0 1.4390 -4.1932 2.9889 H 0 0 0 0 0 0 3.7402 -4.0301 1.9845 H 0 0 0 0 0 0 3.6847 -2.2974 2.1141 H 0 0 0 0 0 0 0.7464 -6.3588 -1.3804 H 0 0 0 0 0 0 2.2854 -6.1546 -2.1957 H 0 0 0 0 0 0 2.8596 -8.0291 0.4087 H 0 0 0 0 0 0 2.2313 -10.9356 -1.9325 H 0 0 0 0 0 0 2.8188 -13.2285 -1.3084 H 0 0 0 0 0 0 3.8280 -13.7172 0.9153 H 0 0 0 0 0 0 4.2445 -11.8599 2.5202 H 0 0 0 0 0 0 4.0590 -0.5345 0.6047 H 0 0 0 0 0 0 4.1100 1.7709 1.5248 H 0 0 0 0 0 0 1.9789 2.9750 1.9828 H 0 0 0 0 0 0 -0.1971 1.8788 1.4980 H 0 0 0 0 0 0 -0.4750 -1.2085 -0.1374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC04161308 > -1.25533 > 0.000114714 > 1 > ZINC04161308-5212 $$$$ ZINC04161699 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8613 -3.1859 0.0668 C 0 0 0 0 0 0 -3.6100 -2.3326 0.0543 C 0 0 0 0 0 0 -3.0410 -1.9316 -1.1699 C 0 0 0 0 0 0 -1.8736 -1.1472 -1.1815 C 0 0 0 0 0 0 -1.2639 -0.7589 0.0323 C 0 0 0 0 0 0 -1.8469 -1.1438 1.2672 C 0 0 0 0 0 0 -3.0181 -1.9291 1.2675 C 0 0 0 0 0 0 -1.2220 -0.7439 2.5930 C 0 0 0 0 0 0 -0.0135 -0.0671 -0.0123 N 0 0 0 0 0 0 -0.0287 1.2798 -0.1465 C 0 0 0 0 0 0 -1.0451 1.9680 -0.2486 O 0 0 0 0 0 0 1.3285 1.9523 -0.1618 C 0 0 0 0 0 0 2.5175 0.6395 0.0288 S 0 0 0 0 0 0 1.2738 -0.6729 0.0795 C 0 0 0 0 0 0 1.5901 -1.9337 0.1811 N 0 0 0 0 0 0 0.5530 -2.8087 0.1938 N 0 0 0 0 0 0 0.6569 -4.1361 0.3019 C 0 0 0 0 0 0 1.7255 -4.7435 0.3863 O 0 0 0 0 0 0 -0.6642 -4.9050 0.3200 C 0 0 0 0 0 0 -0.4640 -6.3388 0.4421 N 0 0 0 0 0 0 -1.3908 -7.3122 0.4927 C 0 0 0 0 0 0 -2.7710 -7.0171 0.4242 C 0 0 0 0 0 0 -3.7228 -8.0543 0.4795 C 0 0 0 0 0 0 -3.3010 -9.3922 0.6034 C 0 0 0 0 0 0 -1.9272 -9.6915 0.6719 C 0 0 0 0 0 0 -0.9754 -8.6542 0.6166 C 0 0 0 0 0 0 -1.4110 -11.3306 0.8238 Cl 0 0 0 0 0 0 -4.9058 -3.8263 -0.8147 H 0 0 0 0 0 0 -4.8879 -3.8268 0.9486 H 0 0 0 0 0 0 -5.7480 -2.5516 0.0759 H 0 0 0 0 0 0 -3.4951 -2.2265 -2.1054 H 0 0 0 0 0 0 -1.4391 -0.8600 -2.1288 H 0 0 0 0 0 0 -3.4655 -2.2302 2.2045 H 0 0 0 0 0 0 -1.0806 0.3362 2.6391 H 0 0 0 0 0 0 -1.8555 -1.0294 3.4333 H 0 0 0 0 0 0 -0.2542 -1.2290 2.7244 H 0 0 0 0 0 0 1.4812 2.4753 -1.1056 H 0 0 0 0 0 0 1.4083 2.6664 0.6575 H 0 0 0 0 0 0 -0.3727 -2.3959 0.1391 H 0 0 0 0 0 0 -1.2673 -4.5482 1.1561 H 0 0 0 0 0 0 -1.2107 -4.6885 -0.5991 H 0 0 0 0 0 0 0.5259 -6.5683 0.4912 H 0 0 0 0 0 0 -3.1134 -5.9974 0.3288 H 0 0 0 0 0 0 -4.7763 -7.8232 0.4265 H 0 0 0 0 0 0 -4.0281 -10.1901 0.6460 H 0 0 0 0 0 0 0.0746 -8.9007 0.6705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC04161699 > 21.9166 > 0.000102049 > 1 > ZINC04161699-5213 $$$$ ZINC04164841 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -11.6943 4.1292 -1.9944 C 0 0 0 0 0 0 -11.4973 3.9936 -0.4989 C 0 0 0 0 0 0 -12.4989 3.4029 0.2971 C 0 0 0 0 0 0 -12.3150 3.2792 1.6879 C 0 0 0 0 0 0 -11.1297 3.7430 2.3005 C 0 0 0 0 0 0 -10.1337 4.3431 1.4966 C 0 0 0 0 0 0 -10.3154 4.4663 0.1055 C 0 0 0 0 0 0 -10.9603 3.5918 3.7486 C 0 0 0 0 0 0 -11.9696 3.6680 4.6282 N 0 0 0 0 0 0 -11.4844 3.4763 5.9092 N 0 0 0 0 0 0 -10.1759 3.2715 5.7980 C 0 0 0 0 0 0 -9.8039 3.3345 4.4401 N 0 0 0 0 0 0 -8.5509 3.1634 3.9175 N 0 0 0 0 0 0 -7.6259 2.9223 4.8407 C 0 0 0 0 0 0 -7.8626 2.8387 6.2347 C 0 0 0 0 0 0 -9.1368 3.0120 6.7229 C 0 0 0 0 0 0 -5.9605 2.6837 4.3319 S 0 0 0 0 0 0 -5.9719 2.9169 2.5213 C 0 0 0 0 0 0 -4.6095 2.7828 1.8412 C 0 0 0 0 0 0 -4.5092 3.0772 0.6528 O 0 0 0 0 0 0 -3.5965 2.3410 2.6004 N 0 0 0 0 0 0 -2.2552 2.1231 2.2318 C 0 0 0 0 0 0 -1.4071 1.6827 3.1627 N 0 0 0 0 0 0 -0.1144 1.5102 2.6599 C 0 0 0 0 0 0 -0.0009 1.8288 1.3287 C 0 0 0 0 0 0 -1.5164 2.3601 0.6489 S 0 0 0 0 0 0 0.9686 1.0210 3.5675 C 0 0 0 0 0 0 -12.1707 5.0821 -2.2258 H 0 0 0 0 0 0 -10.7391 4.0857 -2.5186 H 0 0 0 0 0 0 -12.3248 3.3270 -2.3789 H 0 0 0 0 0 0 -13.4129 3.0428 -0.1529 H 0 0 0 0 0 0 -13.0902 2.8245 2.2886 H 0 0 0 0 0 0 -9.2240 4.7209 1.9385 H 0 0 0 0 0 0 -9.5437 4.9276 -0.4941 H 0 0 0 0 0 0 -7.0410 2.6371 6.9158 H 0 0 0 0 0 0 -9.3687 2.9542 7.7802 H 0 0 0 0 0 0 -6.3721 3.9059 2.2961 H 0 0 0 0 0 0 -6.6527 2.1922 2.0737 H 0 0 0 0 0 0 -3.8216 2.1470 3.5637 H 0 0 0 0 0 0 0.8774 1.7851 0.7029 H 0 0 0 0 0 0 1.1131 1.7011 4.4071 H 0 0 0 0 0 0 1.9213 0.9337 3.0455 H 0 0 0 0 0 0 0.7244 0.0400 3.9754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04164841 > -18.8994 > 8.20761e-05 > 1 > ZINC04164841-5214 $$$$ ZINC04166425 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.8665 -5.0442 8.5060 C 0 0 0 0 0 0 -2.2439 -4.6579 9.9270 C 0 0 0 0 0 0 -2.0637 -5.5987 10.9632 C 0 0 0 0 0 0 -2.4028 -5.2722 12.2887 C 0 0 0 0 0 0 -2.9211 -3.9994 12.5853 C 0 0 0 0 0 0 -3.1037 -3.0545 11.5583 C 0 0 0 0 0 0 -2.7745 -3.3758 10.2186 C 0 0 0 0 0 0 -2.9211 -2.4603 9.1400 N 0 0 0 0 0 0 -3.6028 -1.3050 9.0549 C 0 0 0 0 0 0 -4.2545 -0.8045 9.9679 O 0 0 0 0 0 0 -3.5489 -0.5851 7.7072 C 0 0 0 0 0 0 -2.7474 -1.5272 6.3642 S 0 0 0 0 0 0 -2.8292 -0.4961 4.9332 C 0 0 0 0 0 0 -2.3316 -0.8904 3.6746 C 0 0 0 0 0 0 -2.4888 0.0679 2.6592 C 0 0 0 0 0 0 -3.0624 1.3014 2.7655 N 0 0 0 0 0 0 -3.4791 1.5250 4.0143 C 0 0 0 0 0 0 -3.4001 0.7202 5.0781 N 0 0 0 0 0 0 -1.9229 -0.5776 1.5782 N 0 0 0 0 0 0 -1.4670 -1.8202 1.9155 N 0 0 0 0 0 0 -1.7087 -2.0249 3.1778 N 0 0 0 0 0 0 -1.7604 -0.0983 0.2205 C 0 0 0 0 0 0 -0.4785 0.7038 0.0817 C 0 0 0 0 0 0 -0.4848 2.0948 0.3203 C 0 0 0 0 0 0 0.7063 2.8375 0.1999 C 0 0 0 0 0 0 1.9061 2.1939 -0.1570 C 0 0 0 0 0 0 1.9163 0.8061 -0.3920 C 0 0 0 0 0 0 0.7267 0.0607 -0.2724 C 0 0 0 0 0 0 3.0496 2.9086 -0.2715 F 0 0 0 0 0 0 -1.0723 -4.3975 8.1320 H 0 0 0 0 0 0 -1.5105 -6.0734 8.4541 H 0 0 0 0 0 0 -2.7289 -4.9575 7.8442 H 0 0 0 0 0 0 -1.6635 -6.5788 10.7479 H 0 0 0 0 0 0 -2.2629 -5.9966 13.0781 H 0 0 0 0 0 0 -3.1783 -3.7428 13.6025 H 0 0 0 0 0 0 -3.4929 -2.0849 11.8283 H 0 0 0 0 0 0 -2.4900 -2.7358 8.2701 H 0 0 0 0 0 0 -3.0221 0.3597 7.8427 H 0 0 0 0 0 0 -4.5679 -0.3396 7.4068 H 0 0 0 0 0 0 -3.9455 2.4844 4.1880 H 0 0 0 0 0 0 -2.6210 0.5206 -0.0370 H 0 0 0 0 0 0 -1.7585 -0.9454 -0.4668 H 0 0 0 0 0 0 -1.4003 2.5963 0.6024 H 0 0 0 0 0 0 0.7053 3.9020 0.3824 H 0 0 0 0 0 0 2.8407 0.3170 -0.6616 H 0 0 0 0 0 0 0.7453 -1.0058 -0.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04166425 > -34.5724 > 0.000125294 > 1 > ZINC04166425-5215 $$$$ ZINC04166880 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.1152 -0.4601 -3.6914 C 0 0 0 0 0 0 8.4994 -1.8242 -3.4354 C 0 0 0 0 0 0 9.0663 -2.6654 -2.4553 C 0 0 0 0 0 0 8.5211 -3.9393 -2.1856 C 0 0 0 0 0 0 7.3881 -4.3725 -2.9229 C 0 0 0 0 0 0 6.8229 -3.5325 -3.9036 C 0 0 0 0 0 0 7.3697 -2.2596 -4.1657 C 0 0 0 0 0 0 6.7340 -1.3793 -5.2271 C 0 0 0 0 0 0 6.5823 -5.9636 -2.6323 S 0 0 0 0 0 0 7.6001 -6.9879 -2.3621 O 0 0 0 0 0 0 5.5518 -6.1834 -3.6577 O 0 0 0 0 0 0 5.7580 -5.6954 -1.1529 N 0 0 2 0 0 0 4.6489 -4.7366 -1.1338 C 0 0 0 0 0 0 3.8518 -4.8417 0.1734 C 0 0 0 0 0 0 2.7202 -3.8593 0.2149 C 0 0 0 0 0 0 1.3868 -4.1174 0.0241 C 0 0 0 0 0 0 0.4203 -2.6739 0.1484 S 0 0 0 0 0 0 1.8897 -1.7458 0.4593 C 0 0 0 0 0 0 2.9871 -2.5099 0.4601 N 0 0 0 0 0 0 1.8643 -0.3003 0.6797 C 0 0 0 0 0 0 0.6548 0.4212 0.7623 C 0 0 0 0 0 0 0.6980 1.8111 0.9734 C 0 0 0 0 0 0 1.9511 2.4336 1.0948 C 0 0 0 0 0 0 3.1136 1.7609 1.0183 N 0 0 0 0 0 0 3.0656 0.4265 0.8171 C 0 0 0 0 0 0 9.1807 -4.8000 -1.1206 C 0 0 0 0 0 0 8.3874 0.3293 -3.5024 H 0 0 0 0 0 0 9.9753 -0.2817 -3.0456 H 0 0 0 0 0 0 9.4526 -0.3812 -4.7250 H 0 0 0 0 0 0 9.9322 -2.3283 -1.9034 H 0 0 0 0 0 0 5.9576 -3.8749 -4.4523 H 0 0 0 0 0 0 6.3855 -0.4435 -4.7896 H 0 0 0 0 0 0 7.4531 -1.1487 -6.0135 H 0 0 0 0 0 0 5.8780 -1.8694 -5.6920 H 0 0 0 0 0 0 6.4272 -5.5735 -0.3968 H 0 0 0 0 0 0 3.9900 -4.9296 -1.9821 H 0 0 0 0 0 0 5.0412 -3.7261 -1.2593 H 0 0 0 0 0 0 4.5127 -4.6733 1.0243 H 0 0 0 0 0 0 3.4693 -5.8570 0.2855 H 0 0 0 0 0 0 0.9142 -5.0656 -0.1855 H 0 0 0 0 0 0 -0.3025 -0.0687 0.6690 H 0 0 0 0 0 0 -0.2103 2.3911 1.0419 H 0 0 0 0 0 0 2.0213 3.4990 1.2573 H 0 0 0 0 0 0 4.0244 -0.0679 0.7622 H 0 0 0 0 0 0 9.7008 -5.6397 -1.5831 H 0 0 0 0 0 0 9.9143 -4.2321 -0.5479 H 0 0 0 0 0 0 8.4491 -5.1927 -0.4161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC04166880 > -24.832 > 8.16725e-05 > 1 > 12_S_9_13_35 > 12_S_9_13_35 > ZINC04166880-5216 $$$$ ZINC04166896 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0775 0.5413 0.2003 C 0 0 0 0 0 0 -0.5087 1.3367 1.4368 C 0 0 0 0 0 0 0.3114 1.0238 2.6444 C 0 0 0 0 0 0 1.3351 1.7653 3.1799 C 0 0 0 0 0 0 1.9107 1.1687 4.3414 C 0 0 0 0 0 0 1.3149 -0.0171 4.6776 C 0 0 0 0 0 0 0.0447 -0.4399 3.5621 S 0 0 0 0 0 0 1.7372 -1.0620 6.0532 S 0 0 0 0 0 0 1.4389 -2.4504 5.6761 O 0 0 0 0 0 0 3.0728 -0.6495 6.5047 O 0 0 0 0 0 0 0.6341 -0.6004 7.2791 N 0 0 2 0 0 0 -0.7915 -0.8875 7.0925 C 0 0 0 0 0 0 -1.5478 -0.8178 8.4262 C 0 0 0 0 0 0 -3.0097 -1.0990 8.2506 C 0 0 0 0 0 0 -3.6775 -2.2562 8.5604 C 0 0 0 0 0 0 -5.3733 -2.1511 8.1777 S 0 0 0 0 0 0 -5.1151 -0.5050 7.5940 C 0 0 0 0 0 0 -3.8399 -0.1175 7.7033 N 0 0 0 0 0 0 -6.2040 0.3083 7.0535 C 0 0 0 0 0 0 -7.5359 -0.1555 7.0178 C 0 0 0 0 0 0 -8.5376 0.6748 6.4834 C 0 0 0 0 0 0 -8.1731 1.9427 6.0018 C 0 0 0 0 0 0 -6.9084 2.4003 6.0281 N 0 0 0 0 0 0 -5.9515 1.5991 6.5433 C 0 0 0 0 0 0 -0.1702 -0.5319 0.3698 H 0 0 0 0 0 0 0.9611 0.7497 -0.0584 H 0 0 0 0 0 0 -0.6938 0.7959 -0.6621 H 0 0 0 0 0 0 -0.4497 2.4039 1.2194 H 0 0 0 0 0 0 -1.5587 1.1320 1.6503 H 0 0 0 0 0 0 1.6903 2.7044 2.7803 H 0 0 0 0 0 0 2.7309 1.6120 4.8873 H 0 0 0 0 0 0 0.8360 0.3463 7.5929 H 0 0 0 0 0 0 -1.2126 -0.1780 6.3788 H 0 0 0 0 0 0 -0.9076 -1.8819 6.6579 H 0 0 0 0 0 0 -1.1126 -1.5290 9.1294 H 0 0 0 0 0 0 -1.4168 0.1675 8.8749 H 0 0 0 0 0 0 -3.2771 -3.1645 8.9861 H 0 0 0 0 0 0 -7.8044 -1.1319 7.3915 H 0 0 0 0 0 0 -9.5662 0.3486 6.4423 H 0 0 0 0 0 0 -8.9165 2.6060 5.5847 H 0 0 0 0 0 0 -4.9530 2.0112 6.5415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC04166896 > -44.4041 > 0.000124617 > 1 > 11_S_8_12_32 > 11_S_8_12_32 > ZINC04166896-5217 $$$$ ZINC04166901 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2982 1.3899 0.2476 C 0 0 0 0 0 0 -0.1780 0.0007 0.0632 C 0 0 0 0 0 0 1.0984 -0.5956 0.1380 C 0 0 0 0 0 0 2.1968 0.2505 0.3989 C 0 0 0 0 0 0 2.0879 1.5847 0.5754 N 0 0 0 0 0 0 0.8636 2.1371 0.5009 C 0 0 0 0 0 0 1.2932 -2.0334 -0.0460 C 0 0 0 0 0 0 2.4591 -2.6779 0.0702 N 0 0 0 0 0 0 2.3564 -4.0514 -0.1647 C 0 0 0 0 0 0 1.0798 -4.4508 -0.4675 C 0 0 0 0 0 0 -0.0379 -3.1151 -0.4646 S 0 0 0 0 0 0 3.5820 -4.9106 -0.0803 C 0 0 0 0 0 0 4.4826 -4.7399 -1.3112 C 0 0 0 0 0 0 5.6794 -5.5806 -1.2082 N 0 0 1 0 0 0 6.6325 -5.8420 -2.6086 S 0 0 0 0 0 0 7.7217 -6.7413 -2.2050 O 0 0 0 0 0 0 5.7137 -6.1964 -3.7000 O 0 0 0 0 0 0 7.3180 -4.2162 -2.9171 C 0 0 0 0 0 0 6.6646 -3.3397 -3.8023 C 0 0 0 0 0 0 7.1927 -2.0529 -4.0215 C 0 0 0 0 0 0 8.3703 -1.6422 -3.3598 C 0 0 0 0 0 0 9.0304 -2.5338 -2.4741 C 0 0 0 0 0 0 8.4959 -3.8215 -2.2559 C 0 0 0 0 0 0 10.2965 -2.1287 -1.7320 C 0 0 0 0 0 0 10.9789 -0.8846 -2.3167 C 0 0 0 0 0 0 9.9579 0.2187 -2.6107 C 0 0 0 0 0 0 8.9181 -0.2492 -3.6381 C 0 0 0 0 0 0 -1.2613 1.8758 0.1966 H 0 0 0 0 0 0 -1.0642 -0.5840 -0.1312 H 0 0 0 0 0 0 3.1997 -0.1449 0.4676 H 0 0 0 0 0 0 0.8080 3.2058 0.6472 H 0 0 0 0 0 0 0.7285 -5.4465 -0.6949 H 0 0 0 0 0 0 4.1399 -4.6631 0.8235 H 0 0 0 0 0 0 3.2972 -5.9587 0.0195 H 0 0 0 0 0 0 3.9272 -5.0103 -2.2110 H 0 0 0 0 0 0 4.7806 -3.6962 -1.4218 H 0 0 0 0 0 0 6.2749 -5.3714 -0.4095 H 0 0 0 0 0 0 5.7634 -3.6600 -4.3051 H 0 0 0 0 0 0 6.6910 -1.3816 -4.7038 H 0 0 0 0 0 0 8.9813 -4.5150 -1.5844 H 0 0 0 0 0 0 10.0237 -1.9380 -0.6933 H 0 0 0 0 0 0 10.9986 -2.9636 -1.7211 H 0 0 0 0 0 0 11.7513 -0.5259 -1.6357 H 0 0 0 0 0 0 11.4854 -1.1534 -3.2448 H 0 0 0 0 0 0 9.4523 0.4893 -1.6826 H 0 0 0 0 0 0 10.4554 1.1215 -2.9663 H 0 0 0 0 0 0 8.0959 0.4662 -3.6829 H 0 0 0 0 0 0 9.3703 -0.2657 -4.6306 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04166901 > -28.9288 > 0.000113972 > 1 > 14_S_15_13_37 > 14_S_15_13_37 > ZINC04166901-5218 $$$$ ZINC04167282 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6122 -0.6556 -0.8066 C 0 0 0 0 0 0 0.3570 0.1804 -1.0153 C 0 0 0 0 0 0 -0.3825 -0.0758 -1.9613 O 0 0 0 0 0 0 0.1608 1.1709 -0.1279 N 0 0 0 0 0 0 -0.9007 2.1138 -0.0455 C 0 0 0 0 0 0 -0.6932 3.2494 0.7645 C 0 0 0 0 0 0 -1.7000 4.2221 0.9126 C 0 0 0 0 0 0 -2.9452 4.0679 0.2588 C 0 0 0 0 0 0 -3.1535 2.9319 -0.5499 C 0 0 0 0 0 0 -2.1468 1.9592 -0.6978 C 0 0 0 0 0 0 -4.0085 5.0070 0.3431 N 0 0 0 0 0 0 -4.1996 6.0297 1.1948 C 0 0 0 0 0 0 -3.4320 6.3347 2.1043 O 0 0 0 0 0 0 -5.4763 6.8499 1.0020 C 0 0 0 0 0 0 -6.6061 6.2337 -0.2913 S 0 0 0 0 0 0 -7.9536 7.3651 -0.2713 C 0 0 0 0 0 0 -8.0322 8.4104 0.5427 N 0 0 0 0 0 0 -9.1790 9.0834 0.3191 C 0 0 0 0 0 0 -10.0099 8.6160 -0.6362 N 0 0 0 0 0 0 -9.3289 7.2295 -1.3226 S 0 0 0 0 0 0 -9.5145 10.2978 1.0986 C 0 0 0 0 0 0 -8.6436 10.7835 2.1038 C 0 0 0 0 0 0 -8.9585 11.9378 2.8477 C 0 0 0 0 0 0 -10.1567 12.6306 2.5978 C 0 0 0 0 0 0 -11.0361 12.1653 1.6037 C 0 0 0 0 0 0 -10.7153 11.0102 0.8634 C 0 0 0 0 0 0 1.6033 -1.1231 0.1779 H 0 0 0 0 0 0 1.6697 -1.4457 -1.5561 H 0 0 0 0 0 0 2.5046 -0.0367 -0.8979 H 0 0 0 0 0 0 0.8931 1.2859 0.5534 H 0 0 0 0 0 0 0.2457 3.3947 1.2779 H 0 0 0 0 0 0 -1.4877 5.0816 1.5297 H 0 0 0 0 0 0 -4.0932 2.7878 -1.0627 H 0 0 0 0 0 0 -2.3594 1.0985 -1.3136 H 0 0 0 0 0 0 -4.7715 4.8796 -0.3068 H 0 0 0 0 0 0 -6.0125 6.8822 1.9509 H 0 0 0 0 0 0 -5.1940 7.8759 0.7646 H 0 0 0 0 0 0 -7.7183 10.2655 2.3112 H 0 0 0 0 0 0 -8.2790 12.2906 3.6103 H 0 0 0 0 0 0 -10.4004 13.5163 3.1671 H 0 0 0 0 0 0 -11.9580 12.6936 1.4076 H 0 0 0 0 0 0 -11.4047 10.6696 0.1042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04167282 > -7.42021 > 0.000111345 > 1 > ZINC04167282-5219 $$$$ ZINC04167370 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.7267 0.1379 -9.7317 C 0 0 0 0 0 0 -0.1847 0.0416 -8.3207 C 0 0 0 0 0 0 1.0529 -0.5838 -8.0769 C 0 0 0 0 0 0 1.5523 -0.6740 -6.7628 C 0 0 0 0 0 0 0.8311 -0.1459 -5.6653 C 0 0 0 0 0 0 -0.4120 0.4770 -5.9303 C 0 0 0 0 0 0 -0.9177 0.5710 -7.2416 C 0 0 0 0 0 0 1.3584 -0.2419 -4.2842 C 0 0 0 0 0 0 0.6700 0.2661 -3.2420 N 0 0 0 0 0 0 1.3378 0.0606 -2.1137 C 0 0 0 0 0 0 2.8388 -0.7751 -2.3662 S 0 0 0 0 0 0 2.5413 -0.8394 -4.0288 N 0 0 0 0 0 0 0.7728 0.5757 -0.5288 S 0 0 0 0 0 0 -0.8318 1.3795 -0.8585 C 0 0 0 0 0 0 -1.5513 1.9270 0.3755 C 0 0 0 0 0 0 -2.6676 2.4207 0.2378 O 0 0 0 0 0 0 -0.8990 1.8198 1.5464 N 0 0 0 0 0 0 -1.2831 2.2185 2.8557 C 0 0 0 0 0 0 -2.3835 3.0629 3.1369 C 0 0 0 0 0 0 -2.6882 3.4193 4.4654 C 0 0 0 0 0 0 -1.8992 2.9451 5.5400 C 0 0 0 0 0 0 -0.7974 2.1091 5.2535 C 0 0 0 0 0 0 -0.4917 1.7521 3.9258 C 0 0 0 0 0 0 -2.1962 3.3034 6.9578 C 0 0 0 0 0 0 -1.5258 2.9088 7.9136 O 0 0 0 0 0 0 -3.2710 4.1022 7.0864 O 0 0 0 0 0 0 -3.6713 4.5219 8.3787 C 0 0 0 0 0 0 -1.3382 -0.7353 -9.9601 H 0 0 0 0 0 0 -1.3421 1.0299 -9.8527 H 0 0 0 0 0 0 0.0847 0.1891 -10.4584 H 0 0 0 0 0 0 1.6255 -0.9978 -8.8946 H 0 0 0 0 0 0 2.5045 -1.1577 -6.5997 H 0 0 0 0 0 0 -0.9912 0.8906 -5.1174 H 0 0 0 0 0 0 -1.8708 1.0510 -7.4122 H 0 0 0 0 0 0 -0.6780 2.2000 -1.5597 H 0 0 0 0 0 0 -1.4893 0.6629 -1.3515 H 0 0 0 0 0 0 -0.0103 1.3469 1.4655 H 0 0 0 0 0 0 -3.0097 3.4580 2.3516 H 0 0 0 0 0 0 -3.5368 4.0638 4.6439 H 0 0 0 0 0 0 -0.1784 1.7357 6.0575 H 0 0 0 0 0 0 0.3576 1.1107 3.7405 H 0 0 0 0 0 0 -2.8779 5.0905 8.8656 H 0 0 0 0 0 0 -4.5526 5.1589 8.3064 H 0 0 0 0 0 0 -3.9202 3.6647 9.0057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04167370 > 0.423471 > 6.09964e-05 > 1 > ZINC04167370-5220 $$$$ ZINC04167540 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7401 0.7994 -9.9802 C 0 0 0 0 0 0 -0.5611 0.0702 -9.6722 O 0 0 0 0 0 0 -0.1646 0.0031 -8.3550 C 0 0 0 0 0 0 1.0069 -0.7244 -8.0761 C 0 0 0 0 0 0 1.4855 -0.8450 -6.7570 C 0 0 0 0 0 0 0.8060 -0.2408 -5.6739 C 0 0 0 0 0 0 -0.3711 0.4889 -5.9620 C 0 0 0 0 0 0 -0.8541 0.6128 -7.2799 C 0 0 0 0 0 0 1.3082 -0.3668 -4.2857 C 0 0 0 0 0 0 0.6526 0.2073 -3.2570 N 0 0 0 0 0 0 1.2886 -0.0412 -2.1189 C 0 0 0 0 0 0 2.7173 -1.0019 -2.3456 S 0 0 0 0 0 0 2.4338 -1.0584 -4.0110 N 0 0 0 0 0 0 0.7504 0.5352 -0.5458 S 0 0 0 0 0 0 -0.7702 1.4778 -0.9040 C 0 0 0 0 0 0 -1.4530 2.1006 0.3148 C 0 0 0 0 0 0 -2.4455 2.8030 0.1405 O 0 0 0 0 0 0 -0.9022 1.8342 1.5121 N 0 0 0 0 0 0 -1.2827 2.2537 2.8160 C 0 0 0 0 0 0 -2.5202 2.8683 3.1219 C 0 0 0 0 0 0 -2.8228 3.2432 4.4459 C 0 0 0 0 0 0 -1.8998 3.0082 5.4923 C 0 0 0 0 0 0 -0.6694 2.3873 5.1831 C 0 0 0 0 0 0 -0.3658 2.0121 3.8600 C 0 0 0 0 0 0 -2.1898 3.3941 6.9044 C 0 0 0 0 0 0 -1.4078 3.1995 7.8367 O 0 0 0 0 0 0 -3.3932 3.9760 7.0561 O 0 0 0 0 0 0 -3.8017 4.3961 8.3457 C 0 0 0 0 0 0 -2.6136 0.3724 -9.4857 H 0 0 0 0 0 0 -1.6434 1.8497 -9.7018 H 0 0 0 0 0 0 -1.9176 0.7588 -11.0548 H 0 0 0 0 0 0 1.5446 -1.1956 -8.8861 H 0 0 0 0 0 0 2.3884 -1.4114 -6.5807 H 0 0 0 0 0 0 -0.9177 0.9649 -5.1609 H 0 0 0 0 0 0 -1.7572 1.1820 -7.4376 H 0 0 0 0 0 0 -0.5323 2.2739 -1.6101 H 0 0 0 0 0 0 -1.4845 0.8200 -1.3999 H 0 0 0 0 0 0 -0.0656 1.2718 1.4498 H 0 0 0 0 0 0 -3.2610 3.0603 2.3608 H 0 0 0 0 0 0 -3.7758 3.7123 4.6432 H 0 0 0 0 0 0 0.0512 2.1954 5.9660 H 0 0 0 0 0 0 0.5841 1.5394 3.6569 H 0 0 0 0 0 0 -3.8443 3.5510 9.0341 H 0 0 0 0 0 0 -3.1120 5.1389 8.7488 H 0 0 0 0 0 0 -4.7937 4.8443 8.2939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04167540 > 1.73394 > 9.12608e-05 > 1 > ZINC04167540-5221 $$$$ ZINC04167542 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.5826 -0.3238 1.4317 C 0 0 0 0 0 0 0.5107 0.7558 1.4912 C 0 0 0 0 0 0 0.1914 1.2230 2.5807 O 0 0 0 0 0 0 -0.0261 1.1114 0.3112 N 0 0 0 0 0 0 -1.0311 2.0776 0.0297 C 0 0 0 0 0 0 -1.6505 2.0140 -1.2357 C 0 0 0 0 0 0 -2.6433 2.9435 -1.5991 C 0 0 0 0 0 0 -3.0273 3.9677 -0.7016 C 0 0 0 0 0 0 -2.4067 4.0327 0.5627 C 0 0 0 0 0 0 -1.4139 3.1032 0.9261 C 0 0 0 0 0 0 -4.0276 4.9375 -0.9821 N 0 0 0 0 0 0 -4.6174 5.2672 -2.1445 C 0 0 0 0 0 0 -4.3666 4.7491 -3.2295 O 0 0 0 0 0 0 -5.6680 6.3782 -2.0894 C 0 0 0 0 0 0 -5.8797 7.1574 -0.4542 S 0 0 0 0 0 0 -7.1231 8.3901 -0.6550 C 0 0 0 0 0 0 -7.5417 9.1606 0.3402 N 0 0 0 0 0 0 -8.4934 10.0087 -0.0979 C 0 0 0 0 0 0 -8.8479 9.9439 -1.3984 N 0 0 0 0 0 0 -7.9361 8.7385 -2.1530 S 0 0 0 0 0 0 -9.1297 10.9812 0.8211 C 0 0 0 0 0 0 -8.7594 11.0481 2.1847 C 0 0 0 0 0 0 -9.3603 11.9704 3.0644 C 0 0 0 0 0 0 -10.3579 12.8591 2.5974 C 0 0 0 0 0 0 -10.7314 12.7985 1.2423 C 0 0 0 0 0 0 -10.1276 11.8746 0.3673 C 0 0 0 0 0 0 -10.9989 13.7918 3.3823 O 0 0 0 0 0 0 -10.6401 13.8728 4.7538 C 0 0 0 0 0 0 2.4125 -0.0071 0.8002 H 0 0 0 0 0 0 1.9738 -0.5242 2.4298 H 0 0 0 0 0 0 1.1701 -1.2522 1.0370 H 0 0 0 0 0 0 0.3041 0.5889 -0.4835 H 0 0 0 0 0 0 -1.3781 1.2449 -1.9432 H 0 0 0 0 0 0 -3.0989 2.8431 -2.5723 H 0 0 0 0 0 0 -2.6800 4.8024 1.2696 H 0 0 0 0 0 0 -0.9561 3.2041 1.8984 H 0 0 0 0 0 0 -4.3303 5.5051 -0.2023 H 0 0 0 0 0 0 -5.3913 7.1439 -2.8146 H 0 0 0 0 0 0 -6.6220 5.9600 -2.4113 H 0 0 0 0 0 0 -8.0005 10.3813 2.5678 H 0 0 0 0 0 0 -9.0363 11.9742 4.0936 H 0 0 0 0 0 0 -11.4915 13.4702 0.8706 H 0 0 0 0 0 0 -10.4397 11.8567 -0.6668 H 0 0 0 0 0 0 -11.2313 14.6519 5.2348 H 0 0 0 0 0 0 -10.8430 12.9362 5.2749 H 0 0 0 0 0 0 -9.5882 14.1348 4.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04167542 > -6.42691 > 0.000121013 > 1 > ZINC04167542-5222 $$$$ ZINC04169265 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.3729 1.7997 5.0179 C 0 0 0 0 0 0 -3.9766 1.3979 5.5081 C 0 0 0 0 0 0 -2.9288 1.5920 4.4650 C 0 0 0 0 0 0 -2.2871 2.7536 4.2994 N 0 0 0 0 0 0 -1.3824 2.7100 3.2481 N 0 0 0 0 0 0 -1.3822 1.5183 2.6381 C 0 0 0 0 0 0 -2.5028 0.3419 3.3028 S 0 0 0 0 0 0 -0.6054 1.2122 1.4988 N 0 0 0 0 0 0 0.3621 1.9259 0.9038 C 0 0 0 0 0 0 0.8507 2.9608 1.3481 O 0 0 0 0 0 0 0.8998 1.3676 -0.4126 C 0 0 0 0 0 0 0.0350 -0.1130 -1.0250 S 0 0 0 0 0 0 0.2480 0.0069 -2.7664 C 0 0 0 0 0 0 -0.5544 0.8157 -3.6134 C 0 0 0 0 0 0 -1.7034 1.6996 -3.4376 C 0 0 0 0 0 0 -2.0759 2.2737 -4.6289 C 0 0 0 0 0 0 -1.1275 1.7893 -5.9993 S 0 0 0 0 0 0 -0.1369 0.7619 -4.9787 C 0 0 0 0 0 0 0.8960 0.0314 -5.4821 N 0 0 0 0 0 0 1.5292 -0.6672 -4.5462 C 0 0 0 0 0 0 1.2756 -0.7160 -3.2438 N 0 0 0 0 0 0 -2.3479 1.9234 -2.1494 C 0 0 0 0 0 0 -3.2061 0.9463 -1.6042 C 0 0 0 0 0 0 -3.8554 1.1797 -0.3758 C 0 0 0 0 0 0 -3.6513 2.3936 0.3085 C 0 0 0 0 0 0 -2.7924 3.3697 -0.2322 C 0 0 0 0 0 0 -2.1460 3.1371 -1.4618 C 0 0 0 0 0 0 -5.3952 2.8510 4.7278 H 0 0 0 0 0 0 -5.6727 1.2079 4.1527 H 0 0 0 0 0 0 -6.1184 1.6534 5.7995 H 0 0 0 0 0 0 -3.9727 0.3526 5.8173 H 0 0 0 0 0 0 -3.7062 1.9848 6.3869 H 0 0 0 0 0 0 -0.8521 0.3640 1.0122 H 0 0 0 0 0 0 1.9614 1.1437 -0.3067 H 0 0 0 0 0 0 0.8172 2.1555 -1.1618 H 0 0 0 0 0 0 -2.8902 2.9685 -4.7799 H 0 0 0 0 0 0 2.3612 -1.2661 -4.8871 H 0 0 0 0 0 0 -3.3729 0.0183 -2.1321 H 0 0 0 0 0 0 -4.5148 0.4306 0.0379 H 0 0 0 0 0 0 -4.1431 2.5778 1.2535 H 0 0 0 0 0 0 -2.6248 4.2950 0.3016 H 0 0 0 0 0 0 -1.4928 3.8936 -1.8728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04169265 > -68.3774 > 8.72763e-05 > 1 > ZINC04169265-5223 $$$$ ZINC04170036 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.8044 3.0761 0.1964 C 0 0 0 0 0 0 -5.4402 3.6287 0.4213 C 0 0 0 0 0 0 -4.9981 3.9673 1.6371 N 0 0 0 0 0 0 -3.6983 4.4530 1.6054 N 0 0 0 0 0 0 -3.1931 4.4589 0.3668 C 0 0 0 0 0 0 -4.2915 3.8945 -0.8838 S 0 0 0 0 0 0 -1.5741 5.0155 -0.0208 S 0 0 0 0 0 0 -0.6788 3.4984 -0.0587 C 0 0 0 0 0 0 -1.2543 2.2912 -0.1087 N 0 0 0 0 0 0 -0.1742 1.4209 -0.1517 C 0 0 0 0 0 0 0.9921 2.1045 -0.1357 C 0 0 0 0 0 0 0.6784 3.4598 -0.0706 N 0 0 0 0 0 0 1.6031 4.5860 -0.0340 C 0 0 0 0 0 0 2.0632 4.9835 -1.4444 C 0 0 0 0 0 0 3.0635 6.1464 -1.4317 C 0 0 0 0 0 0 3.5086 6.5202 -2.8316 C 0 0 0 0 0 0 4.6019 5.8563 -3.4262 C 0 0 0 0 0 0 5.0125 6.1977 -4.7295 C 0 0 0 0 0 0 4.3305 7.2025 -5.4428 C 0 0 0 0 0 0 3.2369 7.8652 -4.8526 C 0 0 0 0 0 0 2.8257 7.5244 -3.5493 C 0 0 0 0 0 0 2.2921 1.4359 -0.1892 C 0 0 0 0 0 0 3.3616 2.0397 -0.1813 O 0 0 0 0 0 0 2.2017 0.0942 -0.2521 N 0 0 0 0 0 0 3.0683 -0.4149 -0.2916 H 0 0 0 0 0 0 1.0673 -0.6539 -0.2708 C 0 0 0 0 0 0 1.1498 -1.8786 -0.3347 O 0 0 0 0 0 0 -0.1342 0.0028 -0.2189 N 0 0 0 0 0 0 -1.3872 -0.7532 -0.2358 C 0 0 0 0 0 0 -6.9365 2.1650 0.7800 H 0 0 0 0 0 0 -7.5552 3.8032 0.5055 H 0 0 0 0 0 0 -6.9524 2.8429 -0.8577 H 0 0 0 0 0 0 1.1277 5.4313 0.4639 H 0 0 0 0 0 0 2.4577 4.3216 0.5890 H 0 0 0 0 0 0 2.5217 4.1243 -1.9361 H 0 0 0 0 0 0 1.1968 5.2579 -2.0481 H 0 0 0 0 0 0 2.6216 7.0199 -0.9501 H 0 0 0 0 0 0 3.9406 5.8809 -0.8395 H 0 0 0 0 0 0 5.1276 5.0821 -2.8856 H 0 0 0 0 0 0 5.8506 5.6880 -5.1821 H 0 0 0 0 0 0 4.6458 7.4643 -6.4425 H 0 0 0 0 0 0 2.7129 8.6353 -5.3999 H 0 0 0 0 0 0 1.9841 8.0357 -3.1045 H 0 0 0 0 0 0 -1.4846 -1.3044 -1.1719 H 0 0 0 0 0 0 -1.4109 -1.4723 0.5841 H 0 0 0 0 0 0 -2.2630 -0.1120 -0.1349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04170036 > -31.5644 > 0.000117297 > 1 > ZINC04170036-5224 $$$$ ZINC04170036 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.0988 4.1157 0.0616 C 0 0 0 0 0 0 -5.6131 4.0034 0.0673 C 0 0 0 0 0 0 -4.9803 2.8231 0.0675 N 0 0 0 0 0 0 -3.6063 2.9661 0.0734 N 0 0 0 0 0 0 -3.2243 4.2498 0.0768 C 0 0 0 0 0 0 -4.5479 5.4048 0.0743 S 0 0 0 0 0 0 -1.5428 4.7956 0.0837 S 0 0 0 0 0 0 -0.5423 3.3241 0.0685 C 0 0 0 0 0 0 0.1025 1.2131 0.0255 C 0 0 0 0 0 0 1.2059 1.9868 0.0192 C 0 0 0 0 0 0 0.8122 3.3017 0.0514 N 0 0 0 0 0 0 1.6619 4.5056 0.0450 C 0 0 0 0 0 0 2.0447 4.9143 -1.3841 C 0 0 0 0 0 0 2.9505 6.1520 -1.4242 C 0 0 0 0 0 0 3.3158 6.5243 -2.8468 C 0 0 0 0 0 0 4.4605 5.9649 -3.4528 C 0 0 0 0 0 0 4.7958 6.3044 -4.7779 C 0 0 0 0 0 0 3.9879 7.2026 -5.5015 C 0 0 0 0 0 0 2.8443 7.7618 -4.8996 C 0 0 0 0 0 0 2.5078 7.4232 -3.5744 C 0 0 0 0 0 0 2.5553 1.3470 -0.0332 C 0 0 0 0 0 0 3.5928 1.9987 -0.0487 O 0 0 0 0 0 0 2.5203 0.0022 -0.0628 N 0 0 0 0 0 0 3.4121 -0.4674 -0.0982 H 0 0 0 0 0 0 1.4264 -0.7982 -0.0534 C 0 0 0 0 0 0 1.5588 -2.0142 -0.0846 O 0 0 0 0 0 0 0.1954 -0.2024 -0.0090 N 0 0 0 0 0 0 -1.0127 -1.0346 -0.0006 C 0 0 0 0 0 0 -7.5145 3.6282 0.9437 H 0 0 0 0 0 0 -7.4035 5.1624 0.0650 H 0 0 0 0 0 0 -7.5070 3.6362 -0.8284 H 0 0 0 0 0 0 1.1445 5.3190 0.5559 H 0 0 0 0 0 0 2.5553 4.3016 0.6372 H 0 0 0 0 0 0 2.5570 4.0886 -1.8801 H 0 0 0 0 0 0 1.1439 5.1149 -1.9660 H 0 0 0 0 0 0 2.4578 7.0009 -0.9478 H 0 0 0 0 0 0 3.8655 5.9715 -0.8577 H 0 0 0 0 0 0 5.0886 5.2771 -2.9050 H 0 0 0 0 0 0 5.6758 5.8798 -5.2395 H 0 0 0 0 0 0 4.2481 7.4662 -6.5168 H 0 0 0 0 0 0 2.2280 8.4546 -5.4546 H 0 0 0 0 0 0 1.6300 7.8604 -3.1211 H 0 0 0 0 0 0 -1.0601 -1.6492 -0.9021 H 0 0 0 0 0 0 -1.0062 -1.7113 0.8565 H 0 0 0 0 0 0 -1.9340 -0.4548 0.0489 H 0 0 0 0 0 0 -0.9783 2.0485 0.0576 N 0 3 0 0 0 0 -1.9645 1.7951 0.0619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 11 1 0 0 0 8 46 2 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04170036 > -24.496 > 6.45917e-05 > 1 > ZINC04170036-5225 $$$$ ZINC04170720 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.4231 8.5113 -2.4574 C 0 0 0 0 0 0 7.3984 7.3046 -1.5120 C 0 0 0 0 0 0 8.7133 7.1380 -0.7241 C 0 0 0 0 0 0 8.7524 5.9220 0.1932 C 0 0 0 0 0 0 9.9172 5.4623 0.7092 C 0 0 0 0 0 0 9.9286 4.2848 1.5749 C 0 0 0 0 0 0 10.9380 3.8097 2.0871 O 0 0 0 0 0 0 8.7201 3.7285 1.7864 N 0 0 0 0 0 0 8.6900 2.9133 2.3765 H 0 0 0 0 0 0 7.5383 4.2175 1.2368 C 0 0 0 0 0 0 7.5476 5.2672 0.4789 N 0 0 0 0 0 0 6.1193 3.2101 1.7259 S 0 0 0 0 0 0 4.8172 4.1109 0.8319 C 0 0 0 0 0 0 3.4029 3.5299 0.9674 C 0 0 0 0 0 0 3.1636 2.8154 1.9433 O 0 0 0 0 0 0 2.4599 3.8578 0.0395 N 0 0 0 0 0 0 2.7121 4.7845 -1.0253 C 0 0 0 0 0 0 3.1010 6.1185 -0.7475 C 0 0 0 0 0 0 3.4071 7.0079 -1.7957 C 0 0 0 0 0 0 3.3091 6.5812 -3.1331 C 0 0 0 0 0 0 2.8834 5.2710 -3.4219 C 0 0 0 0 0 0 2.5726 4.3830 -2.3745 C 0 0 0 0 0 0 1.9882 2.7713 -2.7640 S 0 0 0 0 0 0 0.9490 2.5007 -1.3677 C 0 0 0 0 0 0 1.2676 3.0773 -0.1144 C 0 0 0 0 0 0 0.3893 2.8639 0.9762 C 0 0 0 0 0 0 -0.7685 2.0769 0.8213 C 0 0 0 0 0 0 -1.0641 1.4952 -0.4256 C 0 0 0 0 0 0 -0.2046 1.7077 -1.5196 C 0 0 0 0 0 0 6.4801 8.6001 -2.9976 H 0 0 0 0 0 0 7.5804 9.4401 -1.9084 H 0 0 0 0 0 0 8.2203 8.4183 -3.1955 H 0 0 0 0 0 0 7.2009 6.4005 -2.0899 H 0 0 0 0 0 0 6.5632 7.4155 -0.8191 H 0 0 0 0 0 0 8.8940 8.0263 -0.1174 H 0 0 0 0 0 0 9.5470 7.0657 -1.4240 H 0 0 0 0 0 0 10.8505 5.9582 0.4869 H 0 0 0 0 0 0 5.1083 4.1309 -0.2187 H 0 0 0 0 0 0 4.8132 5.1370 1.1969 H 0 0 0 0 0 0 3.1725 6.4711 0.2713 H 0 0 0 0 0 0 3.7183 8.0193 -1.5744 H 0 0 0 0 0 0 3.5448 7.2622 -3.9384 H 0 0 0 0 0 0 2.7840 4.9490 -4.4485 H 0 0 0 0 0 0 0.6054 3.2943 1.9438 H 0 0 0 0 0 0 -1.4263 1.9145 1.6633 H 0 0 0 0 0 0 -1.9497 0.8878 -0.5442 H 0 0 0 0 0 0 -0.4331 1.2676 -2.4793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04170720 > -0.107336 > 0.000128279 > 1 > ZINC04170720-5226 $$$$ ZINC04170720 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.6467 12.3842 4.8697 C 0 0 0 0 0 0 -6.4086 11.0917 4.0799 C 0 0 0 0 0 0 -7.0475 11.1337 2.6798 C 0 0 0 0 0 0 -6.9213 9.8283 1.9102 C 0 0 0 0 0 0 -7.9452 9.2541 1.2480 C 0 0 0 0 0 0 -7.7332 7.9858 0.5417 C 0 0 0 0 0 0 -6.4500 7.4203 0.6003 N 0 0 0 0 0 0 -5.5059 8.0228 1.2605 C 0 0 0 0 0 0 -5.6780 9.2225 1.9301 N 0 0 0 0 0 0 -3.8014 7.4474 1.4494 S 0 0 0 0 0 0 -3.8762 5.8962 0.5031 C 0 0 0 0 0 0 -2.5389 5.1461 0.3997 C 0 0 0 0 0 0 -1.5006 5.8002 0.5251 O 0 0 0 0 0 0 -2.5389 3.8097 0.1318 N 0 0 0 0 0 0 -1.3807 3.0013 0.3815 C 0 0 0 0 0 0 -0.1296 3.3164 -0.2036 C 0 0 0 0 0 0 1.0072 2.5295 0.0651 C 0 0 0 0 0 0 0.9079 1.4159 0.9197 C 0 0 0 0 0 0 -0.3315 1.0852 1.4984 C 0 0 0 0 0 0 -1.4701 1.8669 1.2240 C 0 0 0 0 0 0 -3.0128 1.4060 1.9369 S 0 0 0 0 0 0 -4.0868 1.9542 0.6574 C 0 0 0 0 0 0 -3.7367 3.0704 -0.1383 C 0 0 0 0 0 0 -4.5829 3.4324 -1.2153 C 0 0 0 0 0 0 -5.7796 2.7289 -1.4525 C 0 0 0 0 0 0 -6.1368 1.6465 -0.6270 C 0 0 0 0 0 0 -5.2865 1.2555 0.4240 C 0 0 0 0 0 0 -8.6473 7.4441 -0.0757 O 0 0 0 0 0 0 -6.1861 12.3279 5.8566 H 0 0 0 0 0 0 -6.2224 13.2469 4.3551 H 0 0 0 0 0 0 -7.7117 12.5700 5.0131 H 0 0 0 0 0 0 -6.8167 10.2491 4.6405 H 0 0 0 0 0 0 -5.3344 10.9223 4.0047 H 0 0 0 0 0 0 -6.6086 11.9345 2.0829 H 0 0 0 0 0 0 -8.1068 11.3759 2.7805 H 0 0 0 0 0 0 -8.9223 9.7140 1.2301 H 0 0 0 0 0 0 -4.2239 6.1313 -0.5020 H 0 0 0 0 0 0 -4.6290 5.2673 0.9788 H 0 0 0 0 0 0 -0.0320 4.1733 -0.8550 H 0 0 0 0 0 0 1.9576 2.7861 -0.3809 H 0 0 0 0 0 0 1.7802 0.8140 1.1296 H 0 0 0 0 0 0 -0.4121 0.2261 2.1484 H 0 0 0 0 0 0 -4.3237 4.2529 -1.8688 H 0 0 0 0 0 0 -6.4256 3.0204 -2.2689 H 0 0 0 0 0 0 -7.0557 1.1073 -0.8073 H 0 0 0 0 0 0 -5.5478 0.4109 1.0451 H 0 0 0 0 0 0 -4.9272 9.6680 2.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 36 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 28 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04170720 > 18.8624 > 9.11244e-05 > 1 > ZINC04170720-5227 $$$$ ZINC04174590 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.6216 9.1924 -5.2193 C 0 0 0 0 0 0 -1.7665 10.0140 -4.2768 C 0 0 0 0 0 0 -0.4081 10.2483 -4.5734 C 0 0 0 0 0 0 0.3837 11.0135 -3.6957 C 0 0 0 0 0 0 -0.1770 11.5451 -2.5186 C 0 0 0 0 0 0 -1.5393 11.3248 -2.2276 C 0 0 0 0 0 0 -2.3304 10.5580 -3.1047 C 0 0 0 0 0 0 0.8634 12.4579 -1.4167 S 0 0 0 0 0 0 0.2662 12.2003 0.2954 C 0 0 2 0 0 0 -0.7536 12.5823 0.3433 H 0 0 0 0 0 0 1.1076 13.0262 1.2789 C 0 0 0 0 0 0 0.2061 10.7292 0.7425 C 0 0 0 0 0 0 -0.3839 10.4472 1.7817 O 0 0 0 0 0 0 0.8197 9.8444 -0.0575 N 0 0 0 0 0 0 0.8752 8.4349 0.0225 C 0 0 0 0 0 0 0.4230 7.7221 1.0596 N 0 0 0 0 0 0 0.6013 6.3591 0.8686 N 0 0 0 0 0 0 1.1856 6.0725 -0.3029 C 0 0 0 0 0 0 1.5709 7.4913 -1.2823 S 0 0 0 0 0 0 1.4887 4.7142 -0.7679 C 0 0 0 0 0 0 2.2539 4.4869 -1.9356 C 0 0 0 0 0 0 2.5321 3.1748 -2.3620 C 0 0 0 0 0 0 2.0488 2.0765 -1.6264 C 0 0 0 0 0 0 1.2825 2.2770 -0.4556 C 0 0 0 0 0 0 1.0109 3.6006 -0.0380 C 0 0 0 0 0 0 0.7747 1.1239 0.3162 N 0 3 0 0 0 0 1.0451 -0.0038 -0.0850 O 0 0 0 0 0 0 0.1054 1.3458 1.3196 O 0 5 0 0 0 0 -2.0160 8.4756 -5.7746 H 0 0 0 0 0 0 -3.3807 8.6350 -4.6694 H 0 0 0 0 0 0 -3.1251 9.8433 -5.9346 H 0 0 0 0 0 0 0.0311 9.8454 -5.4748 H 0 0 0 0 0 0 1.4240 11.1904 -3.9273 H 0 0 0 0 0 0 -1.9929 11.7346 -1.3383 H 0 0 0 0 0 0 -3.3729 10.3915 -2.8730 H 0 0 0 0 0 0 1.0647 14.0873 1.0337 H 0 0 0 0 0 0 0.7467 12.9121 2.3024 H 0 0 0 0 0 0 2.1540 12.7205 1.2603 H 0 0 0 0 0 0 1.2454 10.2601 -0.8717 H 0 0 0 0 0 0 2.6417 5.3094 -2.5181 H 0 0 0 0 0 0 3.1186 3.0089 -3.2546 H 0 0 0 0 0 0 2.2689 1.0731 -1.9632 H 0 0 0 0 0 0 0.4252 3.7610 0.8569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04174590 > 9_R_8_12_11_10 > -0.928289 > 0.000131822 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC04174590-5228 $$$$ ZINC04176130 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8566 5.0454 -1.6726 C 0 0 0 0 0 0 0.8749 6.0774 -1.1149 C 0 0 0 0 0 0 -0.2335 5.3780 -0.5700 O 0 0 0 0 0 0 -1.2587 6.0899 0.0254 C 0 0 0 0 0 0 -1.2664 7.5092 0.0775 C 0 0 0 0 0 0 -2.3388 8.2084 0.6608 C 0 0 0 0 0 0 -3.4269 7.5038 1.1998 C 0 0 0 0 0 0 -3.4343 6.0984 1.1586 C 0 0 0 0 0 0 -2.3598 5.3774 0.5851 C 0 0 0 0 0 0 -2.4372 3.8977 0.5932 C 0 0 0 0 0 0 -1.3189 3.2284 0.8810 N 0 0 0 0 0 0 -1.2972 1.8711 0.9064 C 0 0 0 0 0 0 -2.5023 1.1708 0.6516 C 0 0 0 0 0 0 -3.6194 2.0050 0.3896 C 0 0 0 0 0 0 -3.6384 3.3640 0.3522 N 0 0 0 0 0 0 -4.6731 1.1252 0.1822 N 0 0 0 0 0 0 -4.1500 -0.1158 0.3023 C 0 0 0 0 0 0 -2.8576 -0.1744 0.5881 N 0 0 0 0 0 0 -4.9215 -1.2130 0.1205 O 0 0 0 0 0 0 -6.0357 1.3654 -0.1261 C 0 0 0 0 0 0 -6.3633 2.1948 -1.2212 C 0 0 0 0 0 0 -7.7110 2.4623 -1.5313 C 0 0 0 0 0 0 -8.7390 1.9070 -0.7448 C 0 0 0 0 0 0 -8.4193 1.0883 0.3550 C 0 0 0 0 0 0 -7.0723 0.8214 0.6671 C 0 0 0 0 0 0 -9.6788 0.4161 1.3229 Cl 0 0 0 0 0 0 0.0254 1.2130 1.1913 C 0 0 0 0 0 0 0.1866 0.0073 1.3436 O 0 0 0 0 0 0 1.0350 2.0729 1.2575 N 0 0 0 0 0 0 2.7300 5.5313 -2.1073 H 0 0 0 0 0 0 2.2016 4.3712 -0.8886 H 0 0 0 0 0 0 1.3865 4.4418 -2.4493 H 0 0 0 0 0 0 0.5498 6.7446 -1.9147 H 0 0 0 0 0 0 1.3677 6.6735 -0.3453 H 0 0 0 0 0 0 -0.4588 8.0952 -0.3323 H 0 0 0 0 0 0 -2.3280 9.2885 0.6892 H 0 0 0 0 0 0 -4.2549 8.0372 1.6445 H 0 0 0 0 0 0 -4.2732 5.5619 1.5779 H 0 0 0 0 0 0 -4.3429 -1.9530 0.2261 H 0 0 0 0 0 0 -5.5813 2.6345 -1.8244 H 0 0 0 0 0 0 -7.9553 3.0967 -2.3707 H 0 0 0 0 0 0 -9.7733 2.1112 -0.9804 H 0 0 0 0 0 0 -6.8413 0.1935 1.5150 H 0 0 0 0 0 0 1.9726 1.7716 1.4476 H 0 0 0 0 0 0 0.7478 3.0370 1.1203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04176130 > -43.6591 > 0.000124736 > 1 > ZINC04176130-5229 $$$$ ZINC04176147 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3748 10.3501 0.7044 C 0 0 0 0 0 0 -2.3461 9.5811 0.0981 O 0 0 0 0 0 0 -2.4278 8.2079 0.1769 C 0 0 0 0 0 0 -3.4722 7.5092 0.8228 C 0 0 0 0 0 0 -3.4654 6.1035 0.8518 C 0 0 0 0 0 0 -2.4256 5.3616 0.2461 C 0 0 0 0 0 0 -1.3743 6.0525 -0.4208 C 0 0 0 0 0 0 -1.3959 7.4724 -0.4363 C 0 0 0 0 0 0 -0.3820 5.3207 -1.0479 O 0 0 0 0 0 0 0.6392 6.0100 -1.7542 C 0 0 0 0 0 0 -2.4878 3.8846 0.3343 C 0 0 0 0 0 0 -1.3525 3.2403 0.6118 N 0 0 0 0 0 0 -1.3205 1.8865 0.7168 C 0 0 0 0 0 0 -2.5300 1.1666 0.5523 C 0 0 0 0 0 0 -3.6631 1.9783 0.2886 C 0 0 0 0 0 0 -3.6941 3.3329 0.1752 N 0 0 0 0 0 0 -4.7178 1.0828 0.1760 N 0 0 0 0 0 0 -4.1813 -0.1466 0.3465 C 0 0 0 0 0 0 -2.8780 -0.1817 0.5823 N 0 0 0 0 0 0 -4.9518 -1.2560 0.2611 O 0 0 0 0 0 0 -6.0936 1.2976 -0.0894 C 0 0 0 0 0 0 -6.4719 2.0560 -1.2190 C 0 0 0 0 0 0 -7.8331 2.2978 -1.4885 C 0 0 0 0 0 0 -8.8237 1.7881 -0.6268 C 0 0 0 0 0 0 -8.4531 1.0407 0.5072 C 0 0 0 0 0 0 -7.0924 0.7993 0.7785 C 0 0 0 0 0 0 -9.6667 0.4247 1.5668 Cl 0 0 0 0 0 0 0.0154 1.2508 0.9910 C 0 0 0 0 0 0 0.1883 0.0564 1.2058 O 0 0 0 0 0 0 1.0223 2.1162 0.9731 N 0 0 0 0 0 0 -4.3467 10.1398 0.2561 H 0 0 0 0 0 0 -3.4253 10.1715 1.7794 H 0 0 0 0 0 0 -3.1665 11.4097 0.5564 H 0 0 0 0 0 0 -4.2892 8.0241 1.3044 H 0 0 0 0 0 0 -4.2686 5.5824 1.3521 H 0 0 0 0 0 0 -0.6211 8.0407 -0.9259 H 0 0 0 0 0 0 0.2279 6.6111 -2.5663 H 0 0 0 0 0 0 1.2241 6.6471 -1.0896 H 0 0 0 0 0 0 1.3210 5.2838 -2.1966 H 0 0 0 0 0 0 -4.3639 -1.9860 0.3847 H 0 0 0 0 0 0 -5.7186 2.4603 -1.8807 H 0 0 0 0 0 0 -8.1165 2.8776 -2.3548 H 0 0 0 0 0 0 -9.8683 1.9727 -0.8312 H 0 0 0 0 0 0 -6.8221 0.2260 1.6531 H 0 0 0 0 0 0 1.9679 1.8275 1.1423 H 0 0 0 0 0 0 0.7287 3.0701 0.7894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04176147 > -40.1928 > 6.75745e-05 > 1 > ZINC04176147-5230 $$$$ ZINC04176480 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.4729 2.5360 -2.3068 C 0 0 0 0 0 0 -0.8532 1.7022 -1.3272 C 0 0 0 0 0 0 0.0159 1.3210 -0.1431 C 0 0 0 0 0 0 -0.6600 1.5512 1.1433 N 0 0 0 0 0 0 -0.4118 2.5837 2.0337 C 0 0 0 0 0 0 -1.0945 2.4958 3.1203 N 0 0 0 0 0 0 -1.7972 1.3558 2.9085 N 0 0 0 0 0 0 -2.4351 1.0044 3.6079 H 0 0 0 0 0 0 -1.5628 0.7393 1.7332 C 0 0 0 0 0 0 -2.2437 -0.6858 1.2129 S 0 0 0 0 0 0 0.5698 3.6925 1.6834 C 0 0 0 0 0 0 -0.0289 4.7467 0.7371 C 0 0 0 0 0 0 0.9948 5.8076 0.3084 C 0 0 0 0 0 0 0.3987 6.8281 -0.6699 C 0 0 0 0 0 0 1.4321 7.8765 -1.1258 C 0 0 0 0 0 0 0.8521 8.8451 -2.0844 N 0 0 0 0 0 0 0.8965 8.5466 -3.4113 C 0 0 0 0 0 0 1.3855 7.4987 -3.8426 O 0 0 0 0 0 0 0.3220 9.5344 -4.3947 C 0 0 0 0 0 0 0.3544 9.2824 -5.7864 C 0 0 0 0 0 0 -0.1775 10.1923 -6.7141 C 0 0 0 0 0 0 -0.7589 11.3849 -6.2601 C 0 0 0 0 0 0 -0.8151 11.6800 -4.8845 C 0 0 0 0 0 0 -0.2700 10.7441 -3.9619 C 0 0 0 0 0 0 -0.2934 10.9778 -2.5668 C 0 0 0 0 0 0 -0.8819 12.1821 -2.1144 C 0 0 0 0 0 0 -1.4256 13.1193 -3.0075 C 0 0 0 0 0 0 -1.3898 12.8648 -4.3860 C 0 0 0 0 0 0 0.2856 9.9812 -1.5948 C 0 0 0 0 0 0 0.2241 10.2285 -0.3873 O 0 0 0 0 0 0 -1.1350 2.7645 -3.1294 H 0 0 0 0 0 0 0.5017 3.0027 -2.3047 H 0 0 0 0 0 0 -1.8358 1.2515 -1.3701 H 0 0 0 0 0 0 0.2573 0.2605 -0.2302 H 0 0 0 0 0 0 0.9694 1.8414 -0.2066 H 0 0 0 0 0 0 0.8846 4.1749 2.6094 H 0 0 0 0 0 0 1.4780 3.2646 1.2624 H 0 0 0 0 0 0 -0.4322 4.2621 -0.1505 H 0 0 0 0 0 0 -0.8761 5.2312 1.2255 H 0 0 0 0 0 0 1.3774 6.3254 1.1893 H 0 0 0 0 0 0 1.8501 5.3178 -0.1596 H 0 0 0 0 0 0 0.0034 6.3007 -1.5399 H 0 0 0 0 0 0 -0.4491 7.3273 -0.1977 H 0 0 0 0 0 0 1.8430 8.3880 -0.2529 H 0 0 0 0 0 0 2.2974 7.3721 -1.5608 H 0 0 0 0 0 0 0.7992 8.3667 -6.1519 H 0 0 0 0 0 0 -0.1394 9.9747 -7.7721 H 0 0 0 0 0 0 -1.1670 12.0818 -6.9779 H 0 0 0 0 0 0 -0.9171 12.3923 -1.0540 H 0 0 0 0 0 0 -1.8692 14.0315 -2.6346 H 0 0 0 0 0 0 -1.8096 13.5890 -5.0692 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC04176480 > 46.6284 > 8.20854e-05 > 1 > ZINC04176480-5231 $$$$ ZINC04176605 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.7515 2.3114 7.4200 C 0 0 0 0 0 0 5.1508 1.5441 6.2410 C 0 0 0 0 0 0 5.3766 2.2959 5.0576 O 0 0 0 0 0 0 4.8832 1.8077 3.8677 C 0 0 0 0 0 0 5.0643 2.6124 2.7258 C 0 0 0 0 0 0 4.5960 2.1956 1.4653 C 0 0 0 0 0 0 3.9392 0.9560 1.3278 C 0 0 0 0 0 0 3.7501 0.1448 2.4677 C 0 0 0 0 0 0 4.2177 0.5647 3.7278 C 0 0 0 0 0 0 3.4552 0.4892 -0.0448 C 0 0 1 0 0 0 3.8023 1.1858 -0.8095 H 0 0 0 0 0 0 3.9796 -0.9086 -0.4245 C 0 0 0 0 0 0 3.1197 -1.9526 -0.5987 C 0 0 0 0 0 0 1.7485 -1.7873 -0.4116 N 0 0 0 0 0 0 1.1805 -0.5353 -0.2267 C 0 0 0 0 0 0 2.0003 0.5102 -0.0792 N 0 0 0 0 0 0 1.2527 1.6328 0.0487 N 0 0 0 0 0 0 0.0321 1.1133 -0.0209 C 0 0 0 0 0 0 -0.1083 -0.2336 -0.1947 N 0 0 0 0 0 0 -1.3768 2.1592 0.0992 S 0 0 0 0 0 0 -2.8085 1.0583 -0.0474 C 0 0 0 0 0 0 -4.0882 1.8666 0.0467 C 0 0 0 0 0 0 -4.6804 2.1123 1.3033 C 0 0 0 0 0 0 -5.8678 2.8651 1.3909 C 0 0 0 0 0 0 -6.4653 3.3772 0.2228 C 0 0 0 0 0 0 -5.8732 3.1391 -1.0327 C 0 0 0 0 0 0 -4.6858 2.3864 -1.1208 C 0 0 0 0 0 0 3.5154 -3.3630 -1.0144 C 0 0 0 0 0 0 5.3942 -1.0504 -0.7697 C 0 0 0 0 0 0 5.8388 -1.4133 -1.8523 O 0 0 0 0 0 0 6.2206 -0.7426 0.2241 N 0 0 0 0 0 0 5.2888 3.2933 7.5216 H 0 0 0 0 0 0 5.6024 1.7715 8.3550 H 0 0 0 0 0 0 6.8230 2.4589 7.2840 H 0 0 0 0 0 0 4.0814 1.4005 6.4035 H 0 0 0 0 0 0 5.6215 0.5628 6.1644 H 0 0 0 0 0 0 5.5645 3.5651 2.8225 H 0 0 0 0 0 0 4.7416 2.8358 0.6068 H 0 0 0 0 0 0 3.2407 -0.8048 2.3800 H 0 0 0 0 0 0 4.0506 -0.0845 4.5735 H 0 0 0 0 0 0 1.1139 -2.5581 -0.5607 H 0 0 0 0 0 0 -2.7636 0.5267 -0.9984 H 0 0 0 0 0 0 -2.7743 0.3088 0.7440 H 0 0 0 0 0 0 -4.2220 1.7288 2.2034 H 0 0 0 0 0 0 -6.3180 3.0530 2.3548 H 0 0 0 0 0 0 -7.3744 3.9568 0.2904 H 0 0 0 0 0 0 -6.3276 3.5373 -1.9284 H 0 0 0 0 0 0 -4.2319 2.2138 -2.0860 H 0 0 0 0 0 0 2.6661 -4.0469 -1.0184 H 0 0 0 0 0 0 3.9416 -3.3594 -2.0190 H 0 0 0 0 0 0 4.2638 -3.7678 -0.3319 H 0 0 0 0 0 0 5.8561 -0.4038 1.1036 H 0 0 0 0 0 0 7.2109 -0.8188 0.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04176605 > 10_S_16_12_7_11 > 5.14466 > 0.000103003 > 1 > 10_S_16_12_7_11 > 10_S_16_12_7_11 > ZINC04176605-5232 $$$$ ZINC04176705 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.5007 -1.8286 0.8950 C 0 0 0 0 0 0 8.4980 -1.7056 -0.2458 C 0 0 0 0 0 0 8.7377 -1.9863 -1.5610 C 0 0 0 0 0 0 7.6590 -1.7534 -2.6306 C 0 0 2 0 0 0 8.0652 -1.0393 -3.3488 H 0 0 0 0 0 0 6.4834 -1.1267 -2.0428 N 0 0 0 0 0 0 6.2688 -0.8673 -0.7494 C 0 0 0 0 0 0 5.1046 -0.2941 -0.4876 N 0 0 0 0 0 0 4.6502 -0.2265 -1.7733 C 0 0 0 0 0 0 5.4153 -0.6920 -2.7541 N 0 0 0 0 0 0 3.0788 0.4736 -2.1391 S 0 0 0 0 0 0 2.3924 0.9812 -0.5410 C 0 0 0 0 0 0 1.0243 1.6031 -0.7448 C 0 0 0 0 0 0 -0.1309 0.7933 -0.7344 C 0 0 0 0 0 0 -1.4014 1.3706 -0.9261 C 0 0 0 0 0 0 -1.5209 2.7588 -1.1319 C 0 0 0 0 0 0 -0.3692 3.5692 -1.1493 C 0 0 0 0 0 0 0.9016 2.9923 -0.9577 C 0 0 0 0 0 0 7.2618 -1.2052 0.1590 N 0 0 0 0 0 0 7.2780 -3.0389 -3.3642 C 0 0 0 0 0 0 6.5695 -4.0610 -2.7007 C 0 0 0 0 0 0 6.2375 -5.2474 -3.3785 C 0 0 0 0 0 0 6.6164 -5.4358 -4.7309 C 0 0 0 0 0 0 7.3359 -4.4181 -5.3992 C 0 0 0 0 0 0 7.6593 -3.2233 -4.7085 C 0 0 0 0 0 0 7.6879 -4.6590 -6.7115 O 0 0 0 0 0 0 8.4115 -3.6590 -7.4124 C 0 0 0 0 0 0 6.3274 -6.5764 -5.4516 O 0 0 0 0 0 0 5.5360 -7.5825 -4.8392 C 0 0 0 0 0 0 10.0407 -2.4416 -2.0444 C 0 0 0 0 0 0 10.6768 -1.9224 -2.9534 O 0 0 0 0 0 0 10.4952 -3.5397 -1.4486 N 0 0 0 0 0 0 10.4398 -1.3366 0.6364 H 0 0 0 0 0 0 9.1352 -1.3647 1.8121 H 0 0 0 0 0 0 9.7110 -2.8745 1.1187 H 0 0 0 0 0 0 3.0665 1.6939 -0.0648 H 0 0 0 0 0 0 2.3207 0.1145 0.1167 H 0 0 0 0 0 0 -0.0445 -0.2734 -0.5855 H 0 0 0 0 0 0 -2.2840 0.7477 -0.9196 H 0 0 0 0 0 0 -2.4951 3.2010 -1.2819 H 0 0 0 0 0 0 -0.4598 4.6330 -1.3140 H 0 0 0 0 0 0 1.7822 3.6179 -0.9805 H 0 0 0 0 0 0 7.0900 -0.9674 1.1250 H 0 0 0 0 0 0 6.2731 -3.9373 -1.6692 H 0 0 0 0 0 0 5.6903 -6.0023 -2.8365 H 0 0 0 0 0 0 8.2115 -2.4329 -5.1929 H 0 0 0 0 0 0 8.6083 -4.0039 -8.4273 H 0 0 0 0 0 0 7.8419 -2.7315 -7.4847 H 0 0 0 0 0 0 9.3742 -3.4584 -6.9403 H 0 0 0 0 0 0 6.0381 -8.0103 -3.9706 H 0 0 0 0 0 0 4.5599 -7.1968 -4.5419 H 0 0 0 0 0 0 5.3678 -8.3893 -5.5523 H 0 0 0 0 0 0 9.9512 -3.9870 -0.7300 H 0 0 0 0 0 0 11.3708 -3.9207 -1.7693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04176705 > 4_R_6_3_20_5 > 9.93109 > 8.9859e-05 > 1 > 4_R_6_3_20_5 > 4_R_6_3_20_5 > ZINC04176705-5233 $$$$ ZINC04177285 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4148 1.8624 0.2699 C 0 0 0 0 0 0 1.0179 2.1001 0.2526 O 0 0 0 0 0 0 0.1899 1.0989 -0.1094 C 0 0 0 0 0 0 0.5602 -0.0383 -0.4111 O 0 0 0 0 0 0 -1.3105 1.4920 -0.1049 C 0 0 1 0 0 0 -1.6086 2.2855 -1.4230 C 0 0 0 0 0 0 -1.1774 1.5954 -2.4819 F 0 0 0 0 0 0 -2.9116 2.4985 -1.6081 F 0 0 0 0 0 0 -0.9817 3.4648 -1.4234 F 0 0 0 0 0 0 -2.1590 0.2865 -0.0317 N 0 0 0 0 0 0 -2.5104 -0.3340 1.1776 C 0 0 0 0 0 0 -3.7770 -0.6911 1.6273 C 0 0 0 0 0 0 -3.7062 -1.3356 2.9000 C 0 0 0 0 0 0 -2.4611 -1.4281 3.4009 C 0 0 0 0 0 0 -1.2614 -0.7664 2.3495 S 0 0 0 0 0 0 -2.3587 -2.0832 4.7175 C 0 0 0 0 0 0 -3.8189 -2.5431 4.9684 C 0 0 0 0 0 0 -4.6979 -1.9381 3.8346 C 0 0 0 0 0 0 -5.0760 -0.5020 0.9053 C 0 0 0 0 0 0 -5.9817 -1.3302 0.9307 O 0 0 0 0 0 0 -5.2422 0.6627 0.2925 N 0 0 0 0 0 0 -1.5159 2.3324 1.0813 N 0 0 0 0 0 0 -2.5822 3.0426 1.4563 C 0 0 0 0 0 0 -3.6894 2.9555 0.9316 O 0 0 0 0 0 0 -2.3641 3.9032 2.6651 C 0 0 0 0 0 0 -1.1397 4.5845 2.8648 C 0 0 0 0 0 0 -0.9553 5.3954 4.0024 C 0 0 0 0 0 0 -1.9934 5.5379 4.9427 C 0 0 0 0 0 0 -3.2197 4.8759 4.7423 C 0 0 0 0 0 0 -3.4052 4.0660 3.6048 C 0 0 0 0 0 0 2.7733 1.5805 -0.7212 H 0 0 0 0 0 0 2.9429 2.7643 0.5789 H 0 0 0 0 0 0 2.6652 1.0637 0.9695 H 0 0 0 0 0 0 -1.8584 -0.3691 -0.7437 H 0 0 0 0 0 0 -2.0269 -1.3718 5.4744 H 0 0 0 0 0 0 -1.6618 -2.9217 4.6955 H 0 0 0 0 0 0 -4.1755 -2.2612 5.9594 H 0 0 0 0 0 0 -3.8646 -3.6313 4.9096 H 0 0 0 0 0 0 -5.3738 -1.1763 4.2242 H 0 0 0 0 0 0 -5.3034 -2.7014 3.3439 H 0 0 0 0 0 0 -4.5126 1.3717 0.3504 H 0 0 0 0 0 0 -6.1076 0.8479 -0.1810 H 0 0 0 0 0 0 -0.6787 2.4862 1.6190 H 0 0 0 0 0 0 -0.3391 4.5052 2.1437 H 0 0 0 0 0 0 -0.0199 5.9156 4.1511 H 0 0 0 0 0 0 -1.8532 6.1620 5.8136 H 0 0 0 0 0 0 -4.0207 4.9915 5.4584 H 0 0 0 0 0 0 -4.3507 3.5636 3.4523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04177285 > 5_S_10_22_6_3 > 12.2939 > 7.00779e-05 > 1 > 5_S_10_22_6_3 > 5_S_10_22_6_3 > ZINC04177285-5234 $$$$ ZINC04179027 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9003 6.0094 0.1657 C 0 0 0 0 0 0 1.9325 4.4852 0.1841 C 0 0 0 0 0 0 0.8090 3.7718 0.3644 C 0 0 0 0 0 0 0.8540 2.3340 0.2906 C 0 0 0 0 0 0 1.9890 1.7054 -0.0949 C 0 0 0 0 0 0 3.2217 2.4797 -0.3391 C 0 0 0 0 0 0 4.2473 1.9457 -0.7677 O 0 0 0 0 0 0 3.1681 3.8249 -0.0702 N 0 0 0 0 0 0 4.4286 4.6002 0.0373 C 0 0 0 0 0 0 5.5793 3.9139 0.7643 C 0 0 0 0 0 0 6.8330 3.7371 0.1484 C 0 0 0 0 0 0 7.8565 3.1064 0.8756 C 0 0 0 0 0 0 7.5927 2.6960 2.1930 C 0 0 0 0 0 0 6.3141 2.9299 2.7261 C 0 0 0 0 0 0 5.3268 3.5320 2.0343 N 0 0 0 0 0 0 2.0523 0.1832 -0.2152 C 0 0 1 0 0 0 2.8892 -0.1518 0.4002 H 0 0 0 0 0 0 0.8055 -0.4531 0.3731 C 0 0 0 0 0 0 -0.2692 0.2785 0.7398 C 0 0 0 0 0 0 -0.2908 1.6456 0.6190 O 0 0 0 0 0 0 -1.4484 -0.2145 1.2650 N 0 0 0 0 0 0 0.8405 -1.8721 0.5342 C 0 0 0 0 0 0 0.8431 -3.0190 0.6981 N 0 0 0 0 0 0 2.2758 -0.2893 -1.6481 C 0 0 0 0 0 0 3.4217 -1.0441 -1.9790 C 0 0 0 0 0 0 3.6249 -1.4808 -3.3026 C 0 0 0 0 0 0 2.6842 -1.1650 -4.3022 C 0 0 0 0 0 0 1.5405 -0.4112 -3.9783 C 0 0 0 0 0 0 1.3363 0.0246 -2.6554 C 0 0 0 0 0 0 0.3887 -0.0197 -5.2007 Cl 0 0 0 0 0 0 2.5634 6.4278 -0.5923 H 0 0 0 0 0 0 0.8969 6.3677 -0.0680 H 0 0 0 0 0 0 2.1736 6.4108 1.1425 H 0 0 0 0 0 0 -0.1376 4.2665 0.5314 H 0 0 0 0 0 0 4.7456 4.8668 -0.9709 H 0 0 0 0 0 0 4.2986 5.5352 0.5775 H 0 0 0 0 0 0 7.0036 4.0556 -0.8694 H 0 0 0 0 0 0 8.8267 2.9411 0.4307 H 0 0 0 0 0 0 8.3524 2.2081 2.7848 H 0 0 0 0 0 0 6.0779 2.6284 3.7359 H 0 0 0 0 0 0 -2.2131 0.4033 1.5007 H 0 0 0 0 0 0 -1.6247 -1.2012 1.4075 H 0 0 0 0 0 0 4.1559 -1.2838 -1.2223 H 0 0 0 0 0 0 4.5051 -2.0556 -3.5515 H 0 0 0 0 0 0 2.8394 -1.4982 -5.3177 H 0 0 0 0 0 0 0.4543 0.6023 -2.4189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC04179027 > 16_R_5_18_24_17 > 6.74125 > 9.59155e-05 > 1 > 16_R_5_18_24_17 > 16_R_5_18_24_17 > ZINC04179027-5235 $$$$ ZINC04179054 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3991 6.2249 0.3387 C 0 0 0 0 0 0 0.3973 4.7167 0.1147 C 0 0 0 0 0 0 1.5431 4.0163 0.1141 C 0 0 0 0 0 0 1.5059 2.5819 -0.0124 C 0 0 0 0 0 0 0.3225 1.9253 0.0074 C 0 0 0 0 0 0 -0.9459 2.6793 0.0451 C 0 0 0 0 0 0 -2.0359 2.1095 0.1340 O 0 0 0 0 0 0 -0.8523 4.0474 -0.0205 N 0 0 0 0 0 0 -2.0651 4.8473 -0.3215 C 0 0 0 0 0 0 -2.9842 4.2885 -1.4017 C 0 0 0 0 0 0 -4.3463 4.0393 -1.1474 C 0 0 0 0 0 0 -5.1429 3.5326 -2.1879 C 0 0 0 0 0 0 -4.5523 3.3145 -3.4438 C 0 0 0 0 0 0 -3.1879 3.6080 -3.6044 C 0 0 0 0 0 0 -2.4167 4.0919 -2.6108 N 0 0 0 0 0 0 0.2586 0.4015 -0.0856 C 0 0 1 0 0 0 -0.4120 0.1564 -0.9111 H 0 0 0 0 0 0 1.6170 -0.1689 -0.4530 C 0 0 0 0 0 0 2.7359 0.5881 -0.4570 C 0 0 0 0 0 0 2.7070 1.9250 -0.1470 O 0 0 0 0 0 0 4.0121 0.1525 -0.7585 N 0 0 0 0 0 0 1.6430 -1.5512 -0.8127 C 0 0 0 0 0 0 1.7038 -2.6635 -1.1312 N 0 0 0 0 0 0 -0.2744 -0.2441 1.1899 C 0 0 0 0 0 0 0.4485 -0.1381 2.3985 C 0 0 0 0 0 0 -0.0419 -0.7350 3.5762 C 0 0 0 0 0 0 -1.2623 -1.4423 3.5536 C 0 0 0 0 0 0 -1.9870 -1.5445 2.3511 C 0 0 0 0 0 0 -1.4959 -0.9498 1.1730 C 0 0 0 0 0 0 -1.9170 -2.2040 5.0094 S 0 0 0 0 0 0 -0.6278 -2.1963 6.2848 C 0 0 0 0 0 0 1.3155 6.5358 0.8419 H 0 0 0 0 0 0 0.3514 6.7542 -0.6139 H 0 0 0 0 0 0 -0.4278 6.5492 0.9713 H 0 0 0 0 0 0 2.4940 4.5144 0.2420 H 0 0 0 0 0 0 -2.6270 4.9656 0.6051 H 0 0 0 0 0 0 -1.8312 5.8505 -0.6699 H 0 0 0 0 0 0 -4.7703 4.2080 -0.1685 H 0 0 0 0 0 0 -6.1884 3.3155 -2.0254 H 0 0 0 0 0 0 -5.1303 2.9263 -4.2688 H 0 0 0 0 0 0 -2.7025 3.4533 -4.5567 H 0 0 0 0 0 0 4.2261 -0.8012 -1.0221 H 0 0 0 0 0 0 4.7966 0.7901 -0.7526 H 0 0 0 0 0 0 1.3830 0.4038 2.4277 H 0 0 0 0 0 0 0.5271 -0.6365 4.4865 H 0 0 0 0 0 0 -2.9251 -2.0796 2.3326 H 0 0 0 0 0 0 -2.0701 -1.0290 0.2610 H 0 0 0 0 0 0 0.2742 -2.6882 5.9204 H 0 0 0 0 0 0 -0.3828 -1.1759 6.5792 H 0 0 0 0 0 0 -0.9766 -2.7307 7.1685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04179054 > 16_R_5_18_24_17 > 5.3454 > 7.27591e-05 > 1 > 16_R_5_18_24_17 > 16_R_5_18_24_17 > ZINC04179054-5236 $$$$ ZINC04179606 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9746 10.6365 10.3525 C 0 0 0 0 0 0 -6.0898 11.0705 11.6880 C 0 0 0 0 0 0 -5.2857 10.4978 12.6903 C 0 0 0 0 0 0 -4.3641 9.4890 12.3566 C 0 0 0 0 0 0 -4.2485 9.0549 11.0218 C 0 0 0 0 0 0 -5.0481 9.6200 10.0074 C 0 0 0 0 0 0 -4.8684 9.1351 8.7311 O 0 0 0 0 0 0 -5.6642 9.6898 7.6821 C 0 0 0 0 0 0 -5.3132 9.0199 6.3513 C 0 0 0 0 0 0 -5.8944 9.3614 5.3222 O 0 0 0 0 0 0 -4.3649 8.0720 6.3877 N 0 0 0 0 0 0 -3.9296 7.3782 5.3083 N 0 0 0 0 0 0 -3.0145 6.4976 5.5016 C 0 0 0 0 0 0 -2.4681 5.6879 4.4010 C 0 0 0 0 0 0 -2.9167 5.8416 3.0724 C 0 0 0 0 0 0 -2.3675 5.0578 2.0417 C 0 0 0 0 0 0 -1.3604 4.1023 2.3074 C 0 0 0 0 0 0 -0.9222 3.9245 3.6530 C 0 0 0 0 0 0 -1.4734 4.7291 4.6754 C 0 0 0 0 0 0 0.0745 2.9126 4.0459 N 0 3 0 0 0 0 -0.0846 1.7530 3.6797 O 0 0 0 0 0 0 0.9903 3.2822 4.7751 O 0 5 0 0 0 0 -0.8433 3.4179 1.2594 N 0 0 0 0 0 0 -1.6681 2.8599 0.1867 C 0 0 0 0 0 0 -1.1183 1.5027 -0.2932 C 0 0 0 0 0 0 0.2442 1.6422 -0.6814 O 0 0 0 0 0 0 1.0545 2.0524 0.4151 C 0 0 0 0 0 0 0.5830 3.4284 0.9248 C 0 0 0 0 0 0 -5.4293 11.0312 14.3236 Cl 0 0 0 0 0 0 -6.6102 11.1020 9.6148 H 0 0 0 0 0 0 -6.7970 11.8451 11.9462 H 0 0 0 0 0 0 -3.7466 9.0492 13.1258 H 0 0 0 0 0 0 -3.5382 8.2798 10.7749 H 0 0 0 0 0 0 -5.4841 10.7615 7.5863 H 0 0 0 0 0 0 -6.7258 9.5316 7.8779 H 0 0 0 0 0 0 -3.9444 7.8600 7.2814 H 0 0 0 0 0 0 -2.6172 6.3299 6.5043 H 0 0 0 0 0 0 -3.6793 6.5698 2.8311 H 0 0 0 0 0 0 -2.7150 5.2183 1.0316 H 0 0 0 0 0 0 -1.1247 4.5864 5.6883 H 0 0 0 0 0 0 -1.6917 3.5627 -0.6474 H 0 0 0 0 0 0 -2.6973 2.7327 0.5256 H 0 0 0 0 0 0 -1.6954 1.1451 -1.1461 H 0 0 0 0 0 0 -1.2105 0.7489 0.4907 H 0 0 0 0 0 0 1.0174 1.3066 1.2106 H 0 0 0 0 0 0 2.0922 2.1109 0.0862 H 0 0 0 0 0 0 1.1914 3.7383 1.7745 H 0 0 0 0 0 0 0.7477 4.1749 0.1465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04179606 > 60.2002 > 0.000100595 > 1 > ZINC04179606-5237 $$$$ ZINC04179826 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5485 -2.5916 4.8334 C 0 0 0 0 0 0 3.6644 -3.5509 4.4156 C 0 0 0 0 0 0 4.1760 -3.1131 3.1670 O 0 0 0 0 0 0 5.2032 -3.8328 2.5856 C 0 0 0 0 0 0 5.7857 -4.9908 3.1591 C 0 0 0 0 0 0 6.8308 -5.6657 2.4987 C 0 0 0 0 0 0 7.3052 -5.1936 1.2611 C 0 0 0 0 0 0 6.7348 -4.0452 0.6819 C 0 0 0 0 0 0 5.6876 -3.3674 1.3420 C 0 0 0 0 0 0 5.1168 -2.2684 0.8230 N 0 0 0 0 0 0 5.4087 -1.5751 -0.4237 C 0 0 0 0 0 0 4.5218 -0.4128 -0.5734 N 0 0 0 0 0 0 4.5286 0.4462 -1.6177 C 0 0 0 0 0 0 5.4730 0.4774 -2.9869 S 0 0 0 0 0 0 3.5550 1.3294 -1.3088 O 0 0 0 0 0 0 3.0151 0.9611 -0.1040 C 0 0 0 0 0 0 3.5922 -0.0903 0.3488 N 0 0 0 0 0 0 1.9176 1.6458 0.6185 C 0 0 0 0 0 0 1.4845 1.1221 1.8600 C 0 0 0 0 0 0 0.4429 1.7582 2.5625 C 0 0 0 0 0 0 -0.1639 2.9112 2.0291 C 0 0 0 0 0 0 0.2680 3.4315 0.7935 C 0 0 0 0 0 0 1.3087 2.8093 0.0756 C 0 0 0 0 0 0 1.6762 3.3699 -1.1179 O 0 0 0 0 0 0 2.9264 -1.5737 4.9319 H 0 0 0 0 0 0 1.7465 -2.5818 4.0950 H 0 0 0 0 0 0 2.1196 -2.8850 5.7915 H 0 0 0 0 0 0 3.2668 -4.5635 4.3314 H 0 0 0 0 0 0 4.4513 -3.5515 5.1715 H 0 0 0 0 0 0 5.4486 -5.3821 4.1060 H 0 0 0 0 0 0 7.2691 -6.5477 2.9432 H 0 0 0 0 0 0 8.1068 -5.7113 0.7546 H 0 0 0 0 0 0 7.1102 -3.6960 -0.2680 H 0 0 0 0 0 0 4.3754 -1.8672 1.3849 H 0 0 0 0 0 0 5.2689 -2.2542 -1.2666 H 0 0 0 0 0 0 6.4492 -1.2458 -0.4295 H 0 0 0 0 0 0 1.9386 0.2380 2.2848 H 0 0 0 0 0 0 0.1092 1.3614 3.5109 H 0 0 0 0 0 0 -0.9633 3.4000 2.5673 H 0 0 0 0 0 0 -0.2035 4.3169 0.3916 H 0 0 0 0 0 0 2.3787 2.9198 -1.5661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC04179826 > 23.2538 > 7.7174e-05 > 1 > ZINC04179826-5238 $$$$ ZINC04180300 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.5155 4.1773 0.4598 C 0 0 0 0 0 0 -2.2930 2.9008 -0.1192 O 0 0 0 0 0 0 -0.9923 2.4910 -0.3320 C 0 0 0 0 0 0 0.1418 3.2844 -0.0247 C 0 0 0 0 0 0 1.4468 2.8077 -0.2579 C 0 0 0 0 0 0 1.6179 1.5316 -0.8300 C 0 0 0 0 0 0 0.5019 0.7338 -1.1382 C 0 0 0 0 0 0 -0.8106 1.2053 -0.8900 C 0 0 0 0 0 0 -1.9506 0.4796 -1.1657 O 0 0 0 0 0 0 -1.8156 -0.8293 -1.7022 C 0 0 0 0 0 0 -3.1594 -1.5156 -1.9355 C 0 0 0 0 0 0 -4.3597 -0.8497 -1.5950 C 0 0 0 0 0 0 -5.6074 -1.4682 -1.8019 C 0 0 0 0 0 0 -5.6696 -2.7613 -2.3519 C 0 0 0 0 0 0 -4.4819 -3.4348 -2.6942 C 0 0 0 0 0 0 -3.2274 -2.8209 -2.4895 C 0 0 0 0 0 0 -2.0234 -3.5543 -2.8578 C 0 0 0 0 0 0 -1.0661 -4.1345 -3.1496 N 0 0 0 0 0 0 2.5921 3.6789 0.0547 C 0 0 0 0 0 0 3.7051 3.4274 0.7918 C 0 0 0 0 0 0 3.9371 2.1915 1.5687 C 0 0 0 0 0 0 3.1516 1.2528 1.6715 O 0 0 0 0 0 0 5.1080 2.1023 2.2217 N 0 0 0 0 0 0 6.0936 3.0280 2.2768 C 0 0 0 0 0 0 7.4937 2.7880 3.1244 S 0 0 0 0 0 0 5.8457 4.1678 1.5910 N 0 0 0 0 0 0 4.7523 4.4611 0.8685 C 0 0 0 0 0 0 4.6887 5.5560 0.3104 O 0 0 0 0 0 0 -2.1248 4.9755 -0.1726 H 0 0 0 0 0 0 -3.5878 4.3393 0.5689 H 0 0 0 0 0 0 -2.0693 4.2483 1.4526 H 0 0 0 0 0 0 0.0311 4.2698 0.3996 H 0 0 0 0 0 0 2.6088 1.1517 -1.0309 H 0 0 0 0 0 0 0.6837 -0.2399 -1.5655 H 0 0 0 0 0 0 -1.2865 -0.7757 -2.6553 H 0 0 0 0 0 0 -1.2303 -1.4449 -1.0168 H 0 0 0 0 0 0 -4.3316 0.1444 -1.1706 H 0 0 0 0 0 0 -6.5167 -0.9475 -1.5372 H 0 0 0 0 0 0 -6.6275 -3.2360 -2.5106 H 0 0 0 0 0 0 -4.5365 -4.4288 -3.1162 H 0 0 0 0 0 0 2.5372 4.6316 -0.4550 H 0 0 0 0 0 0 5.2591 1.2489 2.7392 H 0 0 0 0 0 0 6.5601 4.8801 1.6241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 M END > ZINC04180300 > -12.8293 > 6.47e-05 > 1 > ZINC04180300-5239 $$$$ ZINC04180712 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.1235 1.7537 8.2450 C 0 0 0 0 0 0 5.4114 2.2267 7.9272 C 0 0 0 0 0 0 5.5694 3.2857 7.0121 C 0 0 0 0 0 0 4.4395 3.8618 6.3969 C 0 0 0 0 0 0 3.1464 3.4025 6.7363 C 0 0 0 0 0 0 2.9907 2.3453 7.6536 C 0 0 0 0 0 0 4.6281 4.9255 5.4756 N 0 0 0 0 0 0 4.0567 5.1397 4.2587 C 0 0 0 0 0 0 3.9845 6.6563 3.6077 S 0 0 0 0 0 0 3.5721 4.0700 3.5735 N 0 0 0 0 0 0 3.8932 2.7690 3.7819 N 0 0 0 0 0 0 3.4206 1.8922 2.9716 C 0 0 0 0 0 0 3.6730 0.4454 3.1544 C 0 0 0 0 0 0 4.2569 -0.0067 4.3643 C 0 0 0 0 0 0 4.4761 -1.3794 4.6124 C 0 0 0 0 0 0 4.0983 -2.3140 3.6249 C 0 0 0 0 0 0 3.5214 -1.8836 2.4167 C 0 0 0 0 0 0 3.3087 -0.5111 2.1628 C 0 0 0 0 0 0 2.7746 -0.1556 0.9717 N 0 0 0 0 0 0 3.5940 0.4730 -0.0660 C 0 0 0 0 0 0 2.7474 1.3795 -0.9805 C 0 0 0 0 0 0 1.6587 0.6393 -1.5220 O 0 0 0 0 0 0 0.8007 0.1454 -0.4989 C 0 0 0 0 0 0 1.5836 -0.8066 0.4255 C 0 0 0 0 0 0 5.0839 -1.8301 5.8817 N 0 3 0 0 0 0 5.4404 -0.9813 6.6915 O 0 0 0 0 0 0 5.2041 -3.0370 6.0662 O 0 5 0 0 0 0 4.0074 0.9368 8.9430 H 0 0 0 0 0 0 6.2793 1.7705 8.3811 H 0 0 0 0 0 0 6.5617 3.6362 6.7683 H 0 0 0 0 0 0 2.2737 3.8509 6.2842 H 0 0 0 0 0 0 2.0021 1.9883 7.9023 H 0 0 0 0 0 0 5.1693 5.7027 5.8226 H 0 0 0 0 0 0 3.0848 4.2667 2.7111 H 0 0 0 0 0 0 2.8079 2.2052 2.1249 H 0 0 0 0 0 0 4.5325 0.7063 5.1297 H 0 0 0 0 0 0 4.2557 -3.3704 3.7900 H 0 0 0 0 0 0 3.2574 -2.6218 1.6736 H 0 0 0 0 0 0 4.0613 -0.3109 -0.6641 H 0 0 0 0 0 0 4.4081 1.0485 0.3766 H 0 0 0 0 0 0 3.3583 1.7617 -1.7986 H 0 0 0 0 0 0 2.3755 2.2461 -0.4316 H 0 0 0 0 0 0 0.3767 0.9753 0.0689 H 0 0 0 0 0 0 -0.0344 -0.3823 -0.9601 H 0 0 0 0 0 0 1.8841 -1.6931 -0.1349 H 0 0 0 0 0 0 0.9364 -1.1464 1.2357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04180712 > 48.9756 > 8.55006e-05 > 1 > ZINC04180712-5240 $$$$ ZINC04183624 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4054 2.3274 -5.5447 C 0 0 0 0 0 0 -2.9383 1.0439 -5.3439 C 0 0 0 0 0 0 -2.7366 0.3818 -4.1199 C 0 0 0 0 0 0 -1.9851 0.9855 -3.0809 C 0 0 0 0 0 0 -1.4401 2.2892 -3.2855 C 0 0 0 0 0 0 -1.6677 2.9457 -4.5192 C 0 0 0 0 0 0 -0.6523 3.0077 -2.2185 C 0 0 0 0 0 0 -0.9237 2.9203 -1.0249 O 0 0 0 0 0 0 0.4013 3.6994 -2.6360 N 0 0 0 0 0 0 -1.7976 0.3338 -1.8265 N 0 0 0 0 0 0 -1.8206 -0.9730 -1.5102 C 0 0 0 0 0 0 -2.0400 -1.8809 -2.3093 O 0 0 0 0 0 0 -1.5563 -1.3176 -0.0459 C 0 0 0 0 0 0 -0.5688 -0.0702 0.8377 S 0 0 0 0 0 0 -0.7803 -0.4150 2.5510 C 0 0 0 0 0 0 -0.5767 0.5681 3.5428 C 0 0 0 0 0 0 -0.2082 1.9670 3.5376 C 0 0 0 0 0 0 -0.1494 2.4788 4.7866 C 0 0 0 0 0 0 -0.5107 1.3706 6.0706 S 0 0 0 0 0 0 -0.7835 0.0925 4.8761 C 0 0 0 0 0 0 -1.1452 -1.1750 5.2217 N 0 0 0 0 0 0 -1.2986 -1.9658 4.1623 C 0 0 0 0 0 0 -1.1444 -1.6700 2.8742 N 0 0 0 0 0 0 0.2203 3.9072 4.8333 C 0 0 0 0 0 0 0.5266 4.2301 3.3460 C 0 0 0 0 0 0 0.1145 2.9889 2.5047 C 0 0 0 0 0 0 -2.5726 2.8407 -6.4809 H 0 0 0 0 0 0 -3.5134 0.5663 -6.1239 H 0 0 0 0 0 0 -3.1814 -0.5942 -3.9949 H 0 0 0 0 0 0 -1.2896 3.9439 -4.6843 H 0 0 0 0 0 0 0.6425 3.6958 -3.6131 H 0 0 0 0 0 0 0.9680 4.1659 -1.9473 H 0 0 0 0 0 0 -1.5122 0.9426 -1.0652 H 0 0 0 0 0 0 -2.5192 -1.4275 0.4530 H 0 0 0 0 0 0 -1.0519 -2.2820 0.0194 H 0 0 0 0 0 0 -1.5881 -2.9841 4.3768 H 0 0 0 0 0 0 -0.6123 4.5038 5.2071 H 0 0 0 0 0 0 1.0848 4.0765 5.4760 H 0 0 0 0 0 0 0.0259 5.1385 3.0095 H 0 0 0 0 0 0 1.5986 4.3951 3.2319 H 0 0 0 0 0 0 -0.7573 3.2057 1.8851 H 0 0 0 0 0 0 0.9184 2.6635 1.8432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04183624 > -41.7393 > 0.00011371 > 1 > ZINC04183624-5241 $$$$ ZINC04191189 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.9717 17.3915 0.1226 C 0 0 0 0 0 0 5.3214 15.9278 -0.1079 C 0 0 0 0 0 0 6.4602 15.6304 -0.4561 O 0 0 0 0 0 0 4.3210 15.0494 0.0793 N 0 0 0 0 0 0 4.3315 13.6324 -0.0546 C 0 0 0 0 0 0 5.5176 12.8481 -0.0227 C 0 0 0 0 0 0 5.4655 11.4417 -0.1445 C 0 0 0 0 0 0 4.2129 10.8098 -0.2948 C 0 0 0 0 0 0 3.0578 11.5878 -0.3076 C 0 0 0 0 0 0 3.0809 12.9867 -0.1877 C 0 0 0 0 0 0 1.6374 10.6127 -0.4677 S 0 0 0 0 0 0 2.6192 9.0678 -0.5108 C 0 0 0 0 0 0 2.2775 7.8191 -0.5937 N 0 0 0 0 0 0 0.9419 7.4501 -0.6760 C 0 0 0 0 0 0 -0.0690 8.1531 -0.7483 O 0 0 0 0 0 0 0.8100 5.9526 -0.6671 C 0 0 0 0 0 0 -0.3646 5.3077 -0.7493 N 0 0 0 0 0 0 -0.1651 3.9343 -0.7144 C 0 0 0 0 0 0 -1.1648 2.9410 -0.7787 C 0 0 0 0 0 0 -0.8413 1.5704 -0.7340 C 0 0 0 0 0 0 0.5032 1.1674 -0.6230 C 0 0 0 0 0 0 1.5232 2.1357 -0.5567 C 0 0 0 0 0 0 1.1874 3.5014 -0.6022 C 0 0 0 0 0 0 2.2470 4.9032 -0.5385 S 0 0 0 0 0 0 3.9603 9.4828 -0.4217 N 0 0 0 0 0 0 5.0445 8.4970 -0.4202 C 0 0 0 0 0 0 5.4511 8.0757 0.9783 C 0 0 0 0 0 0 5.4120 6.8110 1.4236 C 0 0 0 0 0 0 4.6132 17.5460 1.1402 H 0 0 0 0 0 0 5.8517 18.0186 -0.0249 H 0 0 0 0 0 0 4.2030 17.7173 -0.5780 H 0 0 0 0 0 0 3.4283 15.4619 0.2982 H 0 0 0 0 0 0 6.4881 13.3051 0.1033 H 0 0 0 0 0 0 6.3839 10.8755 -0.1148 H 0 0 0 0 0 0 2.1544 13.5412 -0.2037 H 0 0 0 0 0 0 -2.1933 3.2550 -0.8639 H 0 0 0 0 0 0 -1.6263 0.8288 -0.7853 H 0 0 0 0 0 0 0.7504 0.1146 -0.5890 H 0 0 0 0 0 0 2.5587 1.8411 -0.4717 H 0 0 0 0 0 0 4.7611 7.6139 -0.9953 H 0 0 0 0 0 0 5.9160 8.8966 -0.9378 H 0 0 0 0 0 0 5.7916 8.8600 1.6392 H 0 0 0 0 0 0 5.7150 6.5637 2.4305 H 0 0 0 0 0 0 5.0723 6.0042 0.7894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04191189 > 15.4111 > 8.50057e-05 > 1 > ZINC04191189-5242 $$$$ ZINC04191358 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2195 1.1893 -8.7045 C 0 0 0 0 0 0 0.9250 1.3685 -7.3726 C 0 0 0 0 0 0 0.7932 0.3737 -6.3808 C 0 0 0 0 0 0 1.4387 0.5170 -5.1380 C 0 0 0 0 0 0 2.2233 1.6582 -4.8754 C 0 0 0 0 0 0 2.3546 2.6549 -5.8639 C 0 0 0 0 0 0 1.7109 2.5171 -7.1124 C 0 0 0 0 0 0 1.8739 3.6063 -8.1568 C 0 0 0 0 0 0 2.9093 1.8139 -3.5549 C 0 0 0 0 0 0 4.1410 1.8541 -3.5460 O 0 0 0 0 0 0 2.0222 1.9559 -2.4985 N 0 0 0 0 0 0 2.4473 2.1210 -1.2834 C 0 0 0 0 0 0 1.5760 2.2651 -0.1868 N 0 0 0 0 0 0 2.1201 2.4155 1.0483 C 0 0 0 0 0 0 1.4392 2.5568 2.2796 C 0 0 0 0 0 0 2.1940 2.7027 3.4659 C 0 0 0 0 0 0 3.6066 2.7008 3.4164 C 0 0 0 0 0 0 4.2920 2.5597 2.1932 C 0 0 0 0 0 0 3.5162 2.4177 1.0322 C 0 0 0 0 0 0 4.1318 2.2206 -0.5716 S 0 0 0 0 0 0 4.5289 2.9011 4.9335 S 0 0 0 0 0 0 4.1059 1.8802 5.8993 O 0 0 0 0 0 0 5.9437 3.1038 4.5981 O 0 0 0 0 0 0 3.9652 4.3925 5.5188 N 0 0 0 0 0 0 0.1208 2.2269 -0.3791 C 0 0 0 0 0 0 -0.4333 0.8810 -0.1414 C 0 0 0 0 0 0 -0.8730 -0.2403 0.0583 C 0 0 0 0 0 0 -0.4831 2.0048 -8.8764 H 0 0 0 0 0 0 0.9427 1.1746 -9.5199 H 0 0 0 0 0 0 -0.3395 0.2539 -8.7364 H 0 0 0 0 0 0 0.1952 -0.5066 -6.5656 H 0 0 0 0 0 0 1.3293 -0.2471 -4.3820 H 0 0 0 0 0 0 2.9570 3.5277 -5.6562 H 0 0 0 0 0 0 0.9053 4.0334 -8.4166 H 0 0 0 0 0 0 2.5091 4.4143 -7.7933 H 0 0 0 0 0 0 2.3309 3.2027 -9.0603 H 0 0 0 0 0 0 0.3608 2.5492 2.3328 H 0 0 0 0 0 0 1.7020 2.8114 4.4222 H 0 0 0 0 0 0 5.3716 2.5572 2.1550 H 0 0 0 0 0 0 4.4118 5.1390 4.9908 H 0 0 0 0 0 0 4.2139 4.4573 6.5038 H 0 0 0 0 0 0 -0.1583 2.5280 -1.3898 H 0 0 0 0 0 0 -0.3774 2.9326 0.2844 H 0 0 0 0 0 0 -1.2522 -1.2243 0.2217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 3 0 0 0 27 44 1 0 0 0 M END > ZINC04191358 > -15.7218 > 7.37816e-05 > 1 > ZINC04191358-5243 $$$$ ZINC04191403 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8779 17.5029 0.3999 C 0 0 0 0 0 0 5.2380 16.0278 0.5111 C 0 0 0 0 0 0 6.3644 15.7112 0.8820 O 0 0 0 0 0 0 4.2594 15.1603 0.1997 N 0 0 0 0 0 0 4.2854 13.7373 0.2035 C 0 0 0 0 0 0 5.4833 12.9730 0.1434 C 0 0 0 0 0 0 5.4473 11.5608 0.1335 C 0 0 0 0 0 0 4.1998 10.9029 0.1781 C 0 0 0 0 0 0 3.0339 11.6635 0.2198 C 0 0 0 0 0 0 3.0406 13.0677 0.2302 C 0 0 0 0 0 0 1.6233 10.6625 0.2414 S 0 0 0 0 0 0 2.6245 9.1306 0.1849 C 0 0 0 0 0 0 2.2968 7.8759 0.1528 N 0 0 0 0 0 0 0.9638 7.4877 0.1616 C 0 0 0 0 0 0 -0.0584 8.1732 0.2423 O 0 0 0 0 0 0 0.8514 5.9926 0.0509 C 0 0 0 0 0 0 -0.3173 5.3320 0.0442 N 0 0 0 0 0 0 -0.0991 3.9658 -0.0705 C 0 0 0 0 0 0 -1.0878 2.9603 -0.1104 C 0 0 0 0 0 0 -0.7453 1.5987 -0.2296 C 0 0 0 0 0 0 0.6076 1.2175 -0.3118 C 0 0 0 0 0 0 1.6170 2.1984 -0.2747 C 0 0 0 0 0 0 1.2621 3.5549 -0.1554 C 0 0 0 0 0 0 2.3055 4.9685 -0.0861 S 0 0 0 0 0 0 3.9629 9.5658 0.1740 N 0 0 0 0 0 0 5.0647 8.5962 0.1416 C 0 0 0 0 0 0 5.5247 8.3265 -1.2333 C 0 0 0 0 0 0 5.8887 8.1114 -2.3786 C 0 0 0 0 0 0 4.0752 17.7553 1.0925 H 0 0 0 0 0 0 5.7418 18.1226 0.6428 H 0 0 0 0 0 0 4.5616 17.7465 -0.6143 H 0 0 0 0 0 0 3.3709 15.5814 -0.0196 H 0 0 0 0 0 0 6.4507 13.4508 0.0950 H 0 0 0 0 0 0 6.3741 11.0098 0.0831 H 0 0 0 0 0 0 2.1061 13.6079 0.2634 H 0 0 0 0 0 0 -2.1228 3.2576 -0.0469 H 0 0 0 0 0 0 -1.5222 0.8474 -0.2577 H 0 0 0 0 0 0 0.8695 0.1717 -0.4031 H 0 0 0 0 0 0 2.6588 1.9210 -0.3365 H 0 0 0 0 0 0 5.9106 8.9492 0.7303 H 0 0 0 0 0 0 4.7723 7.6450 0.5885 H 0 0 0 0 0 0 6.1969 7.9180 -3.3816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 3 0 0 0 28 42 1 0 0 0 M END > ZINC04191403 > 12.2778 > 9.79316e-05 > 1 > ZINC04191403-5244 $$$$ ZINC04191411 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3406 0.9355 -0.9417 C 0 0 0 0 0 0 1.1061 1.8045 -0.7448 C 0 0 0 0 0 0 1.1880 3.0147 -0.9321 O 0 0 0 0 0 0 -0.0157 1.1566 -0.3855 N 0 0 0 0 0 0 -1.3131 1.6817 -0.1273 C 0 0 0 0 0 0 -1.5594 3.0445 0.1967 C 0 0 0 0 0 0 -2.8683 3.5061 0.4595 C 0 0 0 0 0 0 -3.9442 2.5944 0.4084 C 0 0 0 0 0 0 -3.6879 1.2613 0.0978 C 0 0 0 0 0 0 -2.3973 0.7754 -0.1675 C 0 0 0 0 0 0 -5.1409 0.3231 0.0798 S 0 0 0 0 0 0 -6.1691 1.7782 0.5046 C 0 0 0 0 0 0 -7.4477 1.9218 0.6770 N 0 0 0 0 0 0 -8.3131 0.8467 0.5444 C 0 0 0 0 0 0 -8.0552 -0.3354 0.3105 O 0 0 0 0 0 0 -9.7395 1.2112 0.8128 C 0 0 0 0 0 0 -10.4154 2.1107 -0.0373 C 0 0 0 0 0 0 -11.7579 2.4561 0.2166 C 0 0 0 0 0 0 -12.4440 1.9057 1.3266 C 0 0 0 0 0 0 -11.7582 1.0058 2.1744 C 0 0 0 0 0 0 -10.4157 0.6611 1.9207 C 0 0 0 0 0 0 -13.8647 2.2493 1.6254 C 0 0 0 0 0 0 -14.4901 1.7907 2.5834 O 0 0 0 0 0 0 -14.3964 3.1132 0.7407 O 0 0 0 0 0 0 -15.7411 3.5280 0.9015 C 0 0 0 0 0 0 -5.2605 2.8462 0.6283 N 0 0 0 0 0 0 -5.7320 4.1953 0.9640 C 0 0 0 0 0 0 -5.9389 5.0241 -0.2382 C 0 0 0 0 0 0 -6.1016 5.6956 -1.2447 C 0 0 0 0 0 0 2.5782 0.3916 -0.0276 H 0 0 0 0 0 0 2.1820 0.2208 -1.7491 H 0 0 0 0 0 0 3.2010 1.5535 -1.2009 H 0 0 0 0 0 0 0.0675 0.1537 -0.3412 H 0 0 0 0 0 0 -0.7533 3.7609 0.2551 H 0 0 0 0 0 0 -3.0234 4.5488 0.6915 H 0 0 0 0 0 0 -2.2560 -0.2686 -0.4043 H 0 0 0 0 0 0 -9.8992 2.5406 -0.8840 H 0 0 0 0 0 0 -12.2498 3.1487 -0.4508 H 0 0 0 0 0 0 -12.2623 0.5742 3.0280 H 0 0 0 0 0 0 -9.9041 -0.0279 2.5776 H 0 0 0 0 0 0 -16.0136 4.2224 0.1071 H 0 0 0 0 0 0 -16.4188 2.6744 0.8564 H 0 0 0 0 0 0 -15.8801 4.0324 1.8587 H 0 0 0 0 0 0 -6.6731 4.1653 1.5148 H 0 0 0 0 0 0 -5.0244 4.7013 1.6197 H 0 0 0 0 0 0 -6.2491 6.2761 -2.1277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 3 0 0 0 29 46 1 0 0 0 M END > ZINC04191411 > 14.198 > 8.92161e-05 > 1 > ZINC04191411-5245 $$$$ ZINC04191565 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5122 0.0263 0.6567 C 0 0 0 0 0 0 1.3917 1.0567 0.6751 C 0 0 0 0 0 0 1.6671 2.2416 0.8393 O 0 0 0 0 0 0 0.1466 0.5732 0.5236 N 0 0 0 0 0 0 -1.0879 1.2798 0.4930 C 0 0 0 0 0 0 -1.1922 2.6557 0.1491 C 0 0 0 0 0 0 -2.4459 3.3055 0.1141 C 0 0 0 0 0 0 -3.6098 2.5702 0.4227 C 0 0 0 0 0 0 -3.4959 1.2188 0.7399 C 0 0 0 0 0 0 -2.2629 0.5480 0.7800 C 0 0 0 0 0 0 -5.0431 0.5068 1.0487 S 0 0 0 0 0 0 -5.9111 2.0871 0.7287 C 0 0 0 0 0 0 -7.1675 2.4138 0.7354 N 0 0 0 0 0 0 -8.1463 1.4733 1.0139 C 0 0 0 0 0 0 -8.0260 0.2787 1.2897 O 0 0 0 0 0 0 -9.5303 2.0260 0.8870 C 0 0 0 0 0 0 -10.0393 2.8996 1.8719 C 0 0 0 0 0 0 -11.3403 3.4269 1.7453 C 0 0 0 0 0 0 -12.1344 3.0849 0.6343 C 0 0 0 0 0 0 -11.6290 2.2161 -0.3515 C 0 0 0 0 0 0 -10.3282 1.6878 -0.2269 C 0 0 0 0 0 0 -13.3832 3.5927 0.5130 F 0 0 0 0 0 0 -4.8927 3.0104 0.4393 N 0 0 0 0 0 0 -5.2370 4.3884 0.0721 C 0 0 0 0 0 0 -5.4765 4.5809 -1.4278 C 0 0 0 0 0 0 -5.1338 3.7431 -2.2639 O 0 0 0 0 0 0 -6.0618 5.7523 -1.7016 O 0 0 0 0 0 0 -6.3650 6.0696 -3.0486 C 0 0 0 0 0 0 2.5076 -0.5306 -0.2802 H 0 0 0 0 0 0 3.4806 0.5186 0.7527 H 0 0 0 0 0 0 2.4044 -0.6728 1.4859 H 0 0 0 0 0 0 0.0795 -0.4309 0.4766 H 0 0 0 0 0 0 -0.3163 3.2351 -0.1044 H 0 0 0 0 0 0 -2.4903 4.3488 -0.1580 H 0 0 0 0 0 0 -2.2309 -0.5018 1.0308 H 0 0 0 0 0 0 -9.4297 3.1676 2.7230 H 0 0 0 0 0 0 -11.7323 4.0954 2.4971 H 0 0 0 0 0 0 -12.2419 1.9582 -1.2022 H 0 0 0 0 0 0 -9.9418 1.0232 -0.9864 H 0 0 0 0 0 0 -6.1338 4.7056 0.6052 H 0 0 0 0 0 0 -4.4542 5.0731 0.3935 H 0 0 0 0 0 0 -5.4591 6.0955 -3.6556 H 0 0 0 0 0 0 -7.0487 5.3346 -3.4757 H 0 0 0 0 0 0 -6.8403 7.0489 -3.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04191565 > -0.127432 > 9.98778e-05 > 1 > ZINC04191565-5246 $$$$ ZINC04191684 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.2043 7.5179 -2.8330 C 0 0 0 0 0 0 -6.4615 6.1794 -2.8471 C 0 0 0 0 0 0 -6.1330 5.8156 -1.5177 O 0 0 0 0 0 0 -5.5030 4.6547 -1.2962 C 0 0 0 0 0 0 -5.1351 3.8647 -2.1674 O 0 0 0 0 0 0 -5.2461 4.4097 0.1930 C 0 0 0 0 0 0 -4.8994 3.0192 0.5067 N 0 0 0 0 0 0 -3.6167 2.5801 0.4676 C 0 0 0 0 0 0 -2.4542 3.3264 0.1807 C 0 0 0 0 0 0 -1.2002 2.6760 0.1869 C 0 0 0 0 0 0 -1.0944 1.2887 0.4807 C 0 0 0 0 0 0 -2.2680 0.5467 0.7463 C 0 0 0 0 0 0 -3.5013 1.2182 0.7358 C 0 0 0 0 0 0 -5.0471 0.4952 1.0255 S 0 0 0 0 0 0 -5.9165 2.0857 0.7662 C 0 0 0 0 0 0 -7.1729 2.4118 0.7886 N 0 0 0 0 0 0 -8.1508 1.4620 1.0361 C 0 0 0 0 0 0 -8.0296 0.2592 1.2733 O 0 0 0 0 0 0 -9.5351 2.0176 0.9260 C 0 0 0 0 0 0 -10.0462 2.8567 1.9395 C 0 0 0 0 0 0 -11.3471 3.3878 1.8285 C 0 0 0 0 0 0 -12.1390 3.0841 0.7048 C 0 0 0 0 0 0 -11.6314 2.2498 -0.3092 C 0 0 0 0 0 0 -10.3307 1.7178 -0.2004 C 0 0 0 0 0 0 -13.3875 3.5957 0.5986 F 0 0 0 0 0 0 0.1402 0.5818 0.4801 N 0 0 0 0 0 0 1.3858 1.0598 0.6440 C 0 0 0 0 0 0 1.6614 2.2377 0.8529 O 0 0 0 0 0 0 2.5066 0.0314 0.5827 C 0 0 0 0 0 0 -8.1236 7.4487 -2.2508 H 0 0 0 0 0 0 -6.5877 8.3043 -2.3974 H 0 0 0 0 0 0 -7.4715 7.8232 -3.8446 H 0 0 0 0 0 0 -5.5525 6.2580 -3.4454 H 0 0 0 0 0 0 -7.0865 5.4075 -3.2990 H 0 0 0 0 0 0 -6.1363 4.7079 0.7477 H 0 0 0 0 0 0 -4.4592 5.0826 0.5288 H 0 0 0 0 0 0 -2.4998 4.3786 -0.0538 H 0 0 0 0 0 0 -0.3255 3.2642 -0.0496 H 0 0 0 0 0 0 -2.2348 -0.5114 0.9591 H 0 0 0 0 0 0 -9.4383 3.0955 2.8003 H 0 0 0 0 0 0 -11.7407 4.0300 2.6021 H 0 0 0 0 0 0 -12.2426 2.0213 -1.1695 H 0 0 0 0 0 0 -9.9426 1.0799 -0.9817 H 0 0 0 0 0 0 0.0731 -0.4199 0.3958 H 0 0 0 0 0 0 2.4975 -0.4912 -0.3738 H 0 0 0 0 0 0 3.4753 0.5205 0.6917 H 0 0 0 0 0 0 2.4031 -0.6974 1.3865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04191684 > 0.164684 > 8.57118e-05 > 1 > ZINC04191684-5247 $$$$ ZINC04192259 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.5781 1.8698 -0.6602 C 0 0 0 0 0 0 -0.7112 2.4271 -0.6759 C 0 0 0 0 0 0 -0.9723 3.5573 0.1235 C 0 0 0 0 0 0 0.0736 4.0588 0.9246 C 0 0 0 0 0 0 1.3104 3.5277 0.9408 N 0 0 0 0 0 0 1.5541 2.4560 0.1634 C 0 0 0 0 0 0 -2.3506 4.1981 0.1659 C 0 0 0 0 0 0 -2.9019 4.4389 -1.1608 N 0 0 0 0 0 0 -4.2006 4.6421 -1.4081 C 0 0 0 0 0 0 -5.0573 4.6626 -0.5279 O 0 0 0 0 0 0 -4.5521 4.9327 -2.8380 C 0 0 0 0 0 0 -3.8326 4.3431 -3.9057 C 0 0 0 0 0 0 -4.1905 4.6161 -5.2421 C 0 0 0 0 0 0 -5.2782 5.4721 -5.5215 C 0 0 0 0 0 0 -5.9964 6.0385 -4.4651 C 0 0 0 0 0 0 -5.6477 5.7753 -3.1264 C 0 0 0 0 0 0 -7.0748 6.8731 -4.7847 N 0 0 0 0 0 0 -7.6022 7.2820 -4.0262 H 0 0 0 0 0 0 -7.4924 7.1899 -6.0372 C 0 0 0 0 0 0 -8.8102 8.2163 -6.0742 S 0 0 0 0 0 0 -6.7812 6.6300 -7.0976 N 0 0 0 0 0 0 -5.7013 5.7938 -6.9260 C 0 0 0 0 0 0 -5.0524 5.2883 -7.8455 O 0 0 0 0 0 0 -7.1895 6.9364 -8.5135 C 0 0 0 0 0 0 -7.6942 5.7009 -9.3034 C 0 0 0 0 0 0 -8.2223 6.1151 -10.6871 C 0 0 0 0 0 0 -7.1598 6.8962 -11.4793 C 0 0 0 0 0 0 -6.6688 8.1276 -10.6989 C 0 0 0 0 0 0 -6.1267 7.7317 -9.3151 C 0 0 0 0 0 0 0.8180 1.0050 -1.2610 H 0 0 0 0 0 0 -1.4857 1.9921 -1.2909 H 0 0 0 0 0 0 -0.0830 4.9138 1.5659 H 0 0 0 0 0 0 2.5550 2.0519 0.2011 H 0 0 0 0 0 0 -3.0128 3.5422 0.7354 H 0 0 0 0 0 0 -2.3104 5.1455 0.7064 H 0 0 0 0 0 0 -2.2616 4.5233 -1.9334 H 0 0 0 0 0 0 -3.0104 3.6686 -3.7135 H 0 0 0 0 0 0 -3.6353 4.1631 -6.0524 H 0 0 0 0 0 0 -6.2129 6.2120 -2.3138 H 0 0 0 0 0 0 -8.0490 7.5986 -8.5444 H 0 0 0 0 0 0 -6.9057 4.9627 -9.4464 H 0 0 0 0 0 0 -8.4886 5.2007 -8.7479 H 0 0 0 0 0 0 -9.1173 6.7282 -10.5715 H 0 0 0 0 0 0 -8.5275 5.2305 -11.2472 H 0 0 0 0 0 0 -7.5681 7.2057 -12.4421 H 0 0 0 0 0 0 -6.3145 6.2424 -11.6995 H 0 0 0 0 0 0 -7.4880 8.8389 -10.5838 H 0 0 0 0 0 0 -5.8935 8.6427 -11.2672 H 0 0 0 0 0 0 -5.8410 8.6310 -8.7679 H 0 0 0 0 0 0 -5.2136 7.1546 -9.4587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04192259 > -9.89041 > 9.42957e-05 > 1 > ZINC04192259-5248 $$$$ ZINC04192872 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.0622 6.3154 11.2255 C 0 0 0 0 0 0 -7.2840 5.4169 11.9741 C 0 0 0 0 0 0 -6.4151 4.5489 11.2923 C 0 0 0 0 0 0 -6.2910 4.5350 9.9499 N 0 0 0 0 0 0 -7.0428 5.4035 9.2310 C 0 0 0 0 0 0 -7.9390 6.3081 9.8258 C 0 0 0 0 0 0 -6.8817 5.3666 7.7206 C 0 0 0 0 0 0 -5.8934 4.3722 7.3279 N 0 0 0 0 0 0 -5.5164 4.0905 6.0609 C 0 0 0 0 0 0 -6.1375 4.8398 4.7014 S 0 0 0 0 0 0 -4.5931 3.0951 6.0950 N 0 0 0 0 0 0 -3.8809 2.5182 5.0118 C 0 0 0 0 0 0 -3.8854 1.1153 4.8741 C 0 0 0 0 0 0 -3.1564 0.5018 3.8377 C 0 0 0 0 0 0 -2.3985 1.2821 2.9422 C 0 0 0 0 0 0 -2.3671 2.6860 3.0972 C 0 0 0 0 0 0 -3.1017 3.3019 4.1325 C 0 0 0 0 0 0 -1.5296 3.4935 2.1472 C 0 0 0 0 0 0 -1.4689 4.7196 2.2701 O 0 0 0 0 0 0 -0.8456 2.7932 1.2015 N 0 0 0 0 0 0 -1.0020 1.3847 1.0968 C 0 0 0 0 0 0 -1.7027 0.6496 1.9068 N 0 0 0 0 0 0 -0.3300 0.7137 -0.1023 C 0 0 0 0 0 0 -0.8773 1.1730 -1.4681 C 0 0 0 0 0 0 -0.2180 2.4508 -2.0029 C 0 0 0 0 0 0 -0.4421 3.6805 -1.1148 C 0 0 0 0 0 0 0.1029 3.5017 0.3134 C 0 0 0 0 0 0 -8.7412 6.9979 11.7157 H 0 0 0 0 0 0 -7.3496 5.3916 13.0516 H 0 0 0 0 0 0 -5.8032 3.8463 11.8385 H 0 0 0 0 0 0 -8.5226 6.9866 9.2202 H 0 0 0 0 0 0 -6.5758 6.3532 7.3697 H 0 0 0 0 0 0 -7.8450 5.1345 7.2644 H 0 0 0 0 0 0 -5.4875 3.9010 8.1264 H 0 0 0 0 0 0 -4.4529 2.6428 6.9834 H 0 0 0 0 0 0 -4.4623 0.5010 5.5496 H 0 0 0 0 0 0 -3.1842 -0.5728 3.7281 H 0 0 0 0 0 0 -3.0683 4.3769 4.2455 H 0 0 0 0 0 0 -0.5054 -0.3602 -0.0200 H 0 0 0 0 0 0 0.7530 0.8194 -0.0445 H 0 0 0 0 0 0 -0.6986 0.3782 -2.1933 H 0 0 0 0 0 0 -1.9616 1.2915 -1.4249 H 0 0 0 0 0 0 0.8524 2.2833 -2.1317 H 0 0 0 0 0 0 -0.6071 2.6608 -3.0004 H 0 0 0 0 0 0 0.0651 4.5282 -1.5780 H 0 0 0 0 0 0 -1.4994 3.9502 -1.0876 H 0 0 0 0 0 0 1.0731 3.0046 0.3044 H 0 0 0 0 0 0 0.3376 4.4931 0.7051 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04192872 > -38.9057 > 8.69636e-05 > 1 > ZINC04192872-5249 $$$$ ZINC04193519 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.8592 -5.9396 3.8044 C 0 0 0 0 0 0 -3.9043 -5.6983 2.7368 C 0 0 0 0 0 0 -3.6835 -4.7494 1.7205 C 0 0 0 0 0 0 -4.6951 -4.5656 0.7490 C 0 0 0 0 0 0 -5.8801 -5.3346 0.8338 C 0 0 0 0 0 0 -5.9865 -6.2559 1.8999 C 0 0 0 0 0 0 -5.0259 -6.4362 2.8296 N 0 0 0 0 0 0 -6.9942 -5.1658 -0.1944 C 0 0 0 0 0 0 -8.1178 -5.9962 0.0116 O 0 0 0 0 0 0 -4.4870 -3.5496 -0.3601 C 0 0 0 0 0 0 -3.1502 -2.8328 -0.2684 C 0 0 0 0 0 0 -2.7429 -1.8087 -1.2412 C 0 0 0 0 0 0 -3.6976 -1.3403 -2.5244 S 0 0 0 0 0 0 -1.5188 -1.2620 -1.0210 N 0 0 0 0 0 0 -1.2024 -0.5527 -1.6697 H 0 0 0 0 0 0 -0.6493 -1.5925 0.0283 C 0 0 0 0 0 0 -1.0391 -2.5025 0.8721 N 0 0 0 0 0 0 -2.2796 -3.1171 0.7243 C 0 0 0 0 0 0 -2.5017 -4.0419 1.7098 O 0 0 0 0 0 0 0.6944 -0.9169 0.1762 C 0 0 0 0 0 0 1.5210 -1.3017 1.2614 C 0 0 0 0 0 0 2.7826 -0.7142 1.4584 C 0 0 0 0 0 0 3.2379 0.2709 0.5693 C 0 0 0 0 0 0 2.4331 0.6667 -0.5135 C 0 0 0 0 0 0 1.1555 0.0856 -0.7303 C 0 0 0 0 0 0 0.3511 0.4637 -1.7909 O 0 0 0 0 0 0 0.8145 1.4624 -2.6909 C 0 0 0 0 0 0 -2.6667 -5.0180 4.3529 H 0 0 0 0 0 0 -3.1820 -6.7018 4.5140 H 0 0 0 0 0 0 -1.9270 -6.2687 3.3460 H 0 0 0 0 0 0 -6.8633 -6.8739 2.0234 H 0 0 0 0 0 0 -7.3305 -4.1282 -0.1877 H 0 0 0 0 0 0 -6.5953 -5.3714 -1.1886 H 0 0 0 0 0 0 -8.7545 -5.8260 -0.6675 H 0 0 0 0 0 0 -4.5488 -4.0597 -1.3216 H 0 0 0 0 0 0 -5.2875 -2.8107 -0.3161 H 0 0 0 0 0 0 1.1943 -2.0583 1.9611 H 0 0 0 0 0 0 3.3985 -1.0211 2.2920 H 0 0 0 0 0 0 4.2074 0.7250 0.7174 H 0 0 0 0 0 0 2.8301 1.4278 -1.1672 H 0 0 0 0 0 0 0.0586 1.6326 -3.4577 H 0 0 0 0 0 0 0.9841 2.4123 -2.1820 H 0 0 0 0 0 0 1.7297 1.1517 -3.1969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04193519 > -13.9863 > 6.73108e-05 > 1 > ZINC04193519-5250 $$$$ ZINC04194239 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.5863 10.9710 -1.5155 C 0 0 0 0 0 0 -5.4577 10.5516 -2.6809 C 0 0 0 0 0 0 -5.5333 11.3516 -3.8392 C 0 0 0 0 0 0 -6.3383 10.9495 -4.9222 C 0 0 0 0 0 0 -7.0665 9.7466 -4.8519 C 0 0 0 0 0 0 -6.9961 8.9420 -3.6951 C 0 0 0 0 0 0 -6.1955 9.3532 -2.6082 C 0 0 0 0 0 0 -7.7676 7.6320 -3.6293 C 0 0 0 0 0 0 -7.3234 6.6542 -4.6492 N 0 0 0 0 0 0 -5.9816 6.1140 -4.5513 C 0 0 0 0 0 0 -5.2923 6.1194 -3.3098 C 0 0 0 0 0 0 -3.9602 5.6685 -3.1900 C 0 0 0 0 0 0 -3.2835 5.2054 -4.3389 C 0 0 0 0 0 0 -3.9487 5.1702 -5.5764 C 0 0 0 0 0 0 -5.2805 5.6117 -5.6804 C 0 0 0 0 0 0 -6.0575 5.5247 -7.2466 S 0 0 0 0 0 0 -7.7717 5.3428 -6.7348 C 0 0 0 0 0 0 -8.1808 6.3560 -5.6666 C 0 0 0 0 0 0 -9.3048 6.8497 -5.7713 O 0 0 0 0 0 0 -3.2719 5.7429 -1.8565 C 0 0 0 0 0 0 -3.5875 6.5886 -1.0221 O 0 0 0 0 0 0 -2.3587 4.7938 -1.6231 N 0 0 0 0 0 0 -1.5921 4.6863 -0.3895 C 0 0 0 0 0 0 -0.9004 3.3403 -0.2399 C 0 0 0 0 0 0 -1.5962 2.1305 -0.4315 C 0 0 0 0 0 0 -0.9065 0.9186 -0.2620 C 0 0 0 0 0 0 0.4494 0.9620 0.1043 C 0 0 0 0 0 0 1.1192 2.1128 0.3025 N 0 0 0 0 0 0 0.4552 3.2725 0.1406 C 0 0 0 0 0 0 -5.1895 11.4631 -0.7525 H 0 0 0 0 0 0 -4.1033 10.1023 -1.0660 H 0 0 0 0 0 0 -3.8055 11.6611 -1.8360 H 0 0 0 0 0 0 -4.9746 12.2741 -3.9035 H 0 0 0 0 0 0 -6.3952 11.5628 -5.8096 H 0 0 0 0 0 0 -7.6802 9.4438 -5.6887 H 0 0 0 0 0 0 -6.1307 8.7434 -1.7182 H 0 0 0 0 0 0 -8.8220 7.8985 -3.7152 H 0 0 0 0 0 0 -7.7134 7.1959 -2.6334 H 0 0 0 0 0 0 -5.7604 6.4839 -2.4096 H 0 0 0 0 0 0 -2.2525 4.8873 -4.2891 H 0 0 0 0 0 0 -3.4333 4.8107 -6.4554 H 0 0 0 0 0 0 -8.4158 5.4438 -7.6087 H 0 0 0 0 0 0 -7.9215 4.3396 -6.3365 H 0 0 0 0 0 0 -2.1806 4.1271 -2.3559 H 0 0 0 0 0 0 -2.2482 4.8304 0.4716 H 0 0 0 0 0 0 -0.8578 5.4935 -0.3603 H 0 0 0 0 0 0 -2.6420 2.1292 -0.7026 H 0 0 0 0 0 0 -1.4044 -0.0294 -0.4026 H 0 0 0 0 0 0 1.0093 0.0491 0.2446 H 0 0 0 0 0 0 1.0261 4.1730 0.3142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 M END > ZINC04194239 > -8.46462 > 7.31092e-05 > 1 > ZINC04194239-5251 $$$$ ZINC04199175 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.2945 9.6841 3.1148 C 0 0 0 0 0 0 -0.2062 10.7103 3.3845 C 0 0 0 0 0 0 -0.3438 11.5793 4.4883 C 0 0 0 0 0 0 0.6437 12.5411 4.7677 C 0 0 0 0 0 0 1.7799 12.6363 3.9463 C 0 0 0 0 0 0 1.9273 11.7740 2.8438 C 0 0 0 0 0 0 0.9317 10.8112 2.5447 C 0 0 0 0 0 0 1.0456 9.9011 1.4572 N 0 0 0 0 0 0 1.7651 10.0185 0.3267 C 0 0 0 0 0 0 2.4500 10.9957 0.0264 O 0 0 0 0 0 0 1.7014 8.8540 -0.6639 C 0 0 0 0 0 0 2.7859 7.8204 -0.4176 C 0 0 0 0 0 0 4.0361 7.9998 -0.6794 N 0 0 0 0 0 0 4.4772 9.2209 -1.0862 N 0 0 0 0 0 0 5.7015 9.4668 -1.5730 C 0 0 0 0 0 0 6.5510 8.5954 -1.7616 O 0 0 0 0 0 0 6.0111 10.9166 -1.8232 C 0 0 0 0 0 0 7.3461 11.3666 -1.8205 C 0 0 0 0 0 0 7.6081 12.7218 -2.0686 C 0 0 0 0 0 0 6.6394 13.6237 -2.3135 N 0 0 0 0 0 0 5.3637 13.1962 -2.3270 C 0 0 0 0 0 0 4.9961 11.8609 -2.0966 C 0 0 0 0 0 0 2.3769 6.4821 0.1276 C 0 0 0 0 0 0 0.4627 13.5958 6.1198 Cl 0 0 0 0 0 0 -0.9003 8.6725 3.2138 H 0 0 0 0 0 0 -2.1216 9.7886 3.8178 H 0 0 0 0 0 0 -1.6986 9.8090 2.1096 H 0 0 0 0 0 0 -1.2089 11.5165 5.1321 H 0 0 0 0 0 0 2.5424 13.3696 4.1643 H 0 0 0 0 0 0 2.8220 11.8666 2.2465 H 0 0 0 0 0 0 0.4680 9.0798 1.5289 H 0 0 0 0 0 0 1.7948 9.2533 -1.6749 H 0 0 0 0 0 0 0.7163 8.3886 -0.6268 H 0 0 0 0 0 0 3.8607 10.0100 -0.9193 H 0 0 0 0 0 0 8.1568 10.6762 -1.6328 H 0 0 0 0 0 0 8.6224 13.0927 -2.0707 H 0 0 0 0 0 0 4.6106 13.9423 -2.5336 H 0 0 0 0 0 0 3.9515 11.5909 -2.1340 H 0 0 0 0 0 0 1.8882 6.5902 1.0956 H 0 0 0 0 0 0 1.6858 5.9825 -0.5513 H 0 0 0 0 0 0 3.2373 5.8244 0.2642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04199175 > -34.9234 > 6.16113e-05 > 1 > ZINC04199175-5252 $$$$ ZINC04204963 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0775 -0.8853 5.3077 C 0 0 0 0 0 0 -2.0945 0.2123 5.0394 C 0 0 0 0 0 0 -3.4417 -0.0176 5.3912 C 0 0 0 0 0 0 -4.4183 0.9720 5.1686 C 0 0 0 0 0 0 -4.0696 2.2136 4.5904 C 0 0 0 0 0 0 -2.7213 2.4454 4.2415 C 0 0 0 0 0 0 -1.7377 1.4606 4.4630 C 0 0 0 0 0 0 -0.0511 1.8552 3.9552 S 0 0 0 0 0 0 0.8910 1.3029 4.9371 O 0 0 0 0 0 0 0.0153 3.2698 3.5627 O 0 0 0 0 0 0 0.1348 0.9302 2.5236 N 0 0 2 0 0 0 -0.6521 1.2791 1.3415 C 0 0 0 0 0 0 -0.1056 0.5615 0.1018 C 0 0 0 0 0 0 -0.8942 0.9027 -1.1254 C 0 0 0 0 0 0 -1.8453 0.1217 -1.7375 C 0 0 0 0 0 0 -2.3354 0.8043 -2.8385 N 0 0 0 0 0 0 -3.0423 0.4529 -3.4680 H 0 0 0 0 0 0 -1.7269 2.0352 -2.9698 C 0 0 0 0 0 0 -0.8048 2.1213 -1.8879 C 0 0 0 0 0 0 -0.0393 3.3073 -1.7841 C 0 0 0 0 0 0 -0.1867 4.3560 -2.7168 C 0 0 0 0 0 0 -1.1067 4.2398 -3.7781 C 0 0 0 0 0 0 -1.8819 3.0730 -3.9063 C 0 0 0 0 0 0 -3.0150 2.9149 -5.1992 Cl 0 0 0 0 0 0 -2.3408 -1.2380 -1.3694 C 0 0 0 0 0 0 -5.0959 3.2479 4.3518 N 0 3 0 0 0 0 -6.2495 3.0056 4.6912 O 0 0 0 0 0 0 -4.7477 4.2960 3.8194 O 0 5 0 0 0 0 -0.4290 -0.6050 6.1388 H 0 0 0 0 0 0 -1.5646 -1.8242 5.5720 H 0 0 0 0 0 0 -0.4549 -1.0750 4.4344 H 0 0 0 0 0 0 -3.7369 -0.9562 5.8393 H 0 0 0 0 0 0 -5.4447 0.7753 5.4460 H 0 0 0 0 0 0 -2.4347 3.3881 3.7975 H 0 0 0 0 0 0 0.1837 -0.0641 2.7303 H 0 0 0 0 0 0 -0.6146 2.3599 1.1925 H 0 0 0 0 0 0 -1.6972 1.0156 1.5094 H 0 0 0 0 0 0 -0.1063 -0.5168 0.2630 H 0 0 0 0 0 0 0.9389 0.8397 -0.0474 H 0 0 0 0 0 0 0.6683 3.4080 -0.9734 H 0 0 0 0 0 0 0.4078 5.2538 -2.6172 H 0 0 0 0 0 0 -1.2201 5.0428 -4.4923 H 0 0 0 0 0 0 -2.6146 -1.2777 -0.3148 H 0 0 0 0 0 0 -3.2195 -1.5165 -1.9516 H 0 0 0 0 0 0 -1.5703 -1.9893 -1.5448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04204963 > -2.26488 > 8.34746e-05 > 1 > 11_S_8_12_35 > 11_S_8_12_35 > ZINC04204963-5253 $$$$ ZINC04210397 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8489 2.1993 -0.3302 C 0 0 0 0 0 0 -1.6240 2.3964 0.8438 O 0 0 0 0 0 0 -2.6292 1.4955 1.1177 C 0 0 0 0 0 0 -2.9411 0.3783 0.3079 C 0 0 0 0 0 0 -3.9883 -0.4867 0.6718 C 0 0 0 0 0 0 -4.7381 -0.2564 1.8400 C 0 0 0 0 0 0 -4.4382 0.8621 2.6668 C 0 0 0 0 0 0 -3.3831 1.7206 2.2856 C 0 0 0 0 0 0 -5.1609 1.1954 3.9129 C 0 0 0 0 0 0 -6.1331 0.4889 4.3695 N 0 0 0 0 0 0 -6.7214 0.8909 5.5205 N 0 0 0 0 0 0 -7.7640 0.2577 6.0770 C 0 0 0 0 0 0 -8.2832 -0.7494 5.5924 O 0 0 0 0 0 0 -8.3086 0.8292 7.3837 C 0 0 0 0 0 0 -9.7502 0.6291 7.4160 N 0 0 0 0 0 0 -10.6614 1.5949 7.5636 C 0 0 0 0 0 0 -10.3478 2.7523 7.8308 O 0 0 0 0 0 0 -12.0778 1.1933 7.4284 C 0 0 0 0 0 0 -13.2070 1.6694 8.0551 C 0 0 0 0 0 0 -14.4131 1.0167 7.5938 C 0 0 0 0 0 0 -15.7695 1.1848 7.9631 C 0 0 0 0 0 0 -16.8036 0.4294 7.3773 C 0 0 0 0 0 0 -16.5016 -0.5275 6.3928 C 0 0 0 0 0 0 -15.1669 -0.7259 5.9967 C 0 0 0 0 0 0 -14.1406 0.0340 6.5887 C 0 0 0 0 0 0 -12.4194 -0.0478 6.2457 S 0 0 0 0 0 0 -13.3016 2.8721 9.2595 Cl 0 0 0 0 0 0 -5.7398 -1.1400 2.1265 O 0 0 0 0 0 0 -0.3173 1.2471 -0.3020 H 0 0 0 0 0 0 -0.1029 2.9903 -0.4059 H 0 0 0 0 0 0 -1.4668 2.2425 -1.2281 H 0 0 0 0 0 0 -2.3949 0.1604 -0.5968 H 0 0 0 0 0 0 -4.2213 -1.3378 0.0485 H 0 0 0 0 0 0 -3.1341 2.5775 2.8943 H 0 0 0 0 0 0 -4.8391 2.0864 4.4549 H 0 0 0 0 0 0 -6.3481 1.7239 5.9508 H 0 0 0 0 0 0 -7.8560 0.2975 8.2206 H 0 0 0 0 0 0 -8.0353 1.8815 7.4806 H 0 0 0 0 0 0 -10.0694 -0.2801 7.1110 H 0 0 0 0 0 0 -16.0057 1.9196 8.7183 H 0 0 0 0 0 0 -17.8288 0.5856 7.6838 H 0 0 0 0 0 0 -17.2949 -1.1080 5.9411 H 0 0 0 0 0 0 -14.9247 -1.4577 5.2396 H 0 0 0 0 0 0 -6.1993 -0.9082 2.9286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 28 44 1 0 0 0 M END > ZINC04210397 > -10.1623 > 9.83388e-05 > 1 > ZINC04210397-5254 $$$$ ZINC04218052 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3972 -5.6180 0.5689 C 0 0 0 0 0 0 5.2669 -4.4114 0.3824 C 0 0 0 0 0 0 4.8625 -3.1157 0.1377 C 0 0 0 0 0 0 6.2364 -2.0411 -0.0378 S 0 0 0 0 0 0 7.2998 -3.4102 0.2653 C 0 0 0 0 0 0 6.6575 -4.5609 0.4594 N 0 0 0 0 0 0 8.7077 -3.4140 0.3122 N 0 0 0 0 0 0 9.5425 -2.3707 0.1920 C 0 0 0 0 0 0 9.1737 -1.2020 0.0875 O 0 0 0 0 0 0 10.9905 -2.6713 0.2595 C 0 0 0 0 0 0 12.0528 -1.8280 0.4623 C 0 0 0 0 0 0 13.3145 -2.4947 0.4436 C 0 0 0 0 0 0 13.2010 -3.8420 0.2174 C 0 0 0 0 0 0 11.5361 -4.3192 0.0162 S 0 0 0 0 0 0 3.5098 -2.5374 -0.0298 C 0 0 0 0 0 0 2.5574 -3.2767 -0.2669 O 0 0 0 0 0 0 3.4054 -1.2101 0.1630 N 0 0 0 0 0 0 2.2665 -0.3627 0.0727 C 0 0 0 0 0 0 2.3747 0.9204 0.6501 C 0 0 0 0 0 0 1.3004 1.8276 0.5850 C 0 0 0 0 0 0 0.1070 1.4694 -0.0671 C 0 0 0 0 0 0 -0.0182 0.1784 -0.6421 C 0 0 0 0 0 0 1.0631 -0.7222 -0.5832 C 0 0 0 0 0 0 -1.1779 -0.2123 -1.2726 O 0 0 0 0 0 0 -2.3100 0.5965 -0.9752 C 0 0 0 0 0 0 -1.9229 2.0790 -1.0895 C 0 0 0 0 0 0 -0.9189 2.3844 -0.1278 O 0 0 0 0 0 0 3.8490 -5.8490 -0.3446 H 0 0 0 0 0 0 4.9789 -6.5002 0.8368 H 0 0 0 0 0 0 3.6630 -5.4552 1.3581 H 0 0 0 0 0 0 9.1303 -4.3179 0.4417 H 0 0 0 0 0 0 11.9570 -0.7632 0.6207 H 0 0 0 0 0 0 14.2461 -1.9668 0.5916 H 0 0 0 0 0 0 13.9884 -4.5801 0.1501 H 0 0 0 0 0 0 4.2670 -0.7631 0.4322 H 0 0 0 0 0 0 3.2825 1.2232 1.1515 H 0 0 0 0 0 0 1.3926 2.8079 1.0283 H 0 0 0 0 0 0 0.9399 -1.6864 -1.0521 H 0 0 0 0 0 0 -3.1094 0.3565 -1.6764 H 0 0 0 0 0 0 -2.6775 0.3668 0.0260 H 0 0 0 0 0 0 -1.5580 2.3082 -2.0918 H 0 0 0 0 0 0 -2.7904 2.7136 -0.9080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04218052 > 2.67668 > 9.45522e-05 > 1 > ZINC04218052-5255 $$$$ ZINC04218120 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.1411 2.5430 -0.5688 C 0 0 0 0 0 0 -0.8005 1.4877 0.4937 C 0 0 0 0 0 0 -2.0354 0.7552 1.0119 C 0 0 0 0 0 0 -2.7245 1.1451 2.1191 C 0 0 0 0 0 0 -3.8392 0.4296 2.5709 N 0 0 0 0 0 0 -4.2367 -0.6304 1.9469 C 0 0 0 0 0 0 -3.5524 -1.0690 0.8150 N 0 0 0 0 0 0 -2.4753 -0.4528 0.2972 C 0 0 0 0 0 0 -1.9402 -0.9160 -0.7078 O 0 0 0 0 0 0 -5.6616 -1.6826 2.3886 S 0 0 0 0 0 0 -5.6797 -2.9862 1.1118 C 0 0 0 0 0 0 -6.8005 -4.0183 1.2519 C 0 0 0 0 0 0 -6.8286 -4.9520 0.4557 O 0 0 0 0 0 0 -7.6917 -3.8374 2.2402 N 0 0 0 0 0 0 -8.8071 -4.6327 2.5811 C 0 0 0 0 0 0 -9.5365 -4.2214 3.6228 N 0 0 0 0 0 0 -10.5924 -5.1070 3.8288 C 0 0 0 0 0 0 -11.5816 -5.0164 4.8312 C 0 0 0 0 0 0 -12.6051 -5.9788 4.9394 C 0 0 0 0 0 0 -12.6555 -7.0583 4.0370 C 0 0 0 0 0 0 -11.6829 -7.1764 3.0260 C 0 0 0 0 0 0 -10.6649 -6.2099 2.9265 C 0 0 0 0 0 0 -9.3392 -6.1180 1.7708 S 0 0 0 0 0 0 -2.3507 2.3662 2.9401 C 0 0 0 0 0 0 -1.6126 2.0859 -1.4397 H 0 0 0 0 0 0 -0.2407 3.0533 -0.9117 H 0 0 0 0 0 0 -1.8224 3.2984 -0.1765 H 0 0 0 0 0 0 -0.0953 0.7641 0.0815 H 0 0 0 0 0 0 -0.2741 1.9607 1.3220 H 0 0 0 0 0 0 -3.8515 -1.8931 0.3264 H 0 0 0 0 0 0 -5.7762 -2.5257 0.1279 H 0 0 0 0 0 0 -4.7312 -3.5239 1.1339 H 0 0 0 0 0 0 -7.5518 -3.0282 2.8255 H 0 0 0 0 0 0 -11.5427 -4.1891 5.5226 H 0 0 0 0 0 0 -13.3521 -5.8882 5.7159 H 0 0 0 0 0 0 -13.4423 -7.7964 4.1217 H 0 0 0 0 0 0 -11.7110 -8.0002 2.3276 H 0 0 0 0 0 0 -2.2479 3.2445 2.3027 H 0 0 0 0 0 0 -3.1121 2.5861 3.6893 H 0 0 0 0 0 0 -1.4067 2.2008 3.4595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04218120 > -35.1498 > 0.000131315 > 1 > ZINC04218120-5256 $$$$ ZINC04218120 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4828 2.1879 -0.3202 C 0 0 0 0 0 0 -0.6615 1.4568 1.0181 C 0 0 0 0 0 0 -2.0062 0.7411 1.1191 C 0 0 0 0 0 0 -3.0951 1.2927 1.7065 C 0 0 0 0 0 0 -4.2891 0.6006 1.7860 N 0 0 0 0 0 0 -4.3590 -0.6768 1.2617 C 0 0 0 0 0 0 -3.3614 -1.2786 0.6916 N 0 0 0 0 0 0 -2.1233 -0.6298 0.5762 C 0 0 0 0 0 0 -1.1724 -1.1929 0.0357 O 0 0 0 0 0 0 -6.0200 -1.3553 1.4980 S 0 0 0 0 0 0 -5.8458 -2.9677 0.6717 C 0 0 0 0 0 0 -7.0879 -3.8481 0.7804 C 0 0 0 0 0 0 -7.4680 -4.4748 -0.2054 O 0 0 0 0 0 0 -7.6821 -3.8882 1.9838 N 0 0 0 0 0 0 -8.8309 -4.6068 2.3782 C 0 0 0 0 0 0 -9.2267 -4.4510 3.6458 N 0 0 0 0 0 0 -10.3645 -5.2221 3.8743 C 0 0 0 0 0 0 -11.0797 -5.3252 5.0866 C 0 0 0 0 0 0 -12.2224 -6.1425 5.1958 C 0 0 0 0 0 0 -12.6724 -6.8770 4.0822 C 0 0 0 0 0 0 -11.9803 -6.7951 2.8589 C 0 0 0 0 0 0 -10.8402 -5.9762 2.7604 C 0 0 0 0 0 0 -9.8004 -5.6949 1.3673 S 0 0 0 0 0 0 -3.1271 2.6866 2.3092 C 0 0 0 0 0 0 -0.5254 1.4917 -1.1588 H 0 0 0 0 0 0 0.4817 2.6945 -0.3609 H 0 0 0 0 0 0 -1.2594 2.9384 -0.4693 H 0 0 0 0 0 0 0.1467 0.7376 1.1593 H 0 0 0 0 0 0 -0.5550 2.1684 1.8360 H 0 0 0 0 0 0 -5.0842 1.0482 2.2167 H 0 0 0 0 0 0 -5.6127 -2.8008 -0.3808 H 0 0 0 0 0 0 -5.0010 -3.5071 1.1010 H 0 0 0 0 0 0 -7.2700 -3.3141 2.7013 H 0 0 0 0 0 0 -10.7345 -4.7625 5.9398 H 0 0 0 0 0 0 -12.7538 -6.2056 6.1352 H 0 0 0 0 0 0 -13.5500 -7.5043 4.1677 H 0 0 0 0 0 0 -12.3151 -7.3540 1.9971 H 0 0 0 0 0 0 -2.8075 3.4242 1.5722 H 0 0 0 0 0 0 -4.1243 2.9668 2.6495 H 0 0 0 0 0 0 -2.4532 2.7447 3.1646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04218120 > -23.3502 > 0.000166661 > 1 > ZINC04218120-5257 $$$$ ZINC04218120 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9724 2.3681 -0.4137 C 0 0 0 0 0 0 -0.7916 1.5033 0.8407 C 0 0 0 0 0 0 -2.0403 0.6952 1.1810 C 0 0 0 0 0 0 -3.0084 1.1493 2.1036 C 0 0 0 0 0 0 -4.0894 0.4178 2.4071 N 0 0 0 0 0 0 -4.2060 -0.7511 1.7989 C 0 0 0 0 0 0 -3.3748 -1.2832 0.9179 N 0 0 0 0 0 0 -2.2934 -0.5639 0.6066 C 0 0 0 0 0 0 -1.4322 -1.0823 -0.3078 O 0 0 0 0 0 0 -5.6548 -1.6824 2.2369 S 0 0 0 0 0 0 -5.4581 -3.1689 1.1966 C 0 0 0 0 0 0 -6.5757 -4.1993 1.3362 C 0 0 0 0 0 0 -6.5271 -5.2220 0.6573 O 0 0 0 0 0 0 -7.5557 -3.9147 2.2082 N 0 0 0 0 0 0 -8.6990 -4.6733 2.5383 C 0 0 0 0 0 0 -9.5253 -4.1504 3.4506 N 0 0 0 0 0 0 -10.5946 -5.0177 3.6602 C 0 0 0 0 0 0 -11.6749 -4.8205 4.5469 C 0 0 0 0 0 0 -12.7034 -5.7753 4.6727 C 0 0 0 0 0 0 -12.6673 -6.9552 3.9054 C 0 0 0 0 0 0 -11.6029 -7.1809 3.0120 C 0 0 0 0 0 0 -10.5807 -6.2210 2.8938 C 0 0 0 0 0 0 -9.1514 -6.2513 1.8657 S 0 0 0 0 0 0 -2.9020 2.4853 2.8126 C 0 0 0 0 0 0 -1.2028 1.7639 -1.2918 H 0 0 0 0 0 0 -0.0645 2.9322 -0.6312 H 0 0 0 0 0 0 -1.7819 3.0877 -0.2866 H 0 0 0 0 0 0 0.0550 0.8282 0.7094 H 0 0 0 0 0 0 -0.5139 2.1360 1.6838 H 0 0 0 0 0 0 -0.7743 -0.4498 -0.5381 H 0 0 0 0 0 0 -5.3995 -2.8667 0.1505 H 0 0 0 0 0 0 -4.5126 -3.6535 1.4419 H 0 0 0 0 0 0 -7.4571 -3.0340 2.6917 H 0 0 0 0 0 0 -11.7009 -3.9158 5.1341 H 0 0 0 0 0 0 -13.5206 -5.6015 5.3590 H 0 0 0 0 0 0 -13.4579 -7.6875 4.0032 H 0 0 0 0 0 0 -11.5629 -8.0819 2.4173 H 0 0 0 0 0 0 -2.7324 3.2882 2.0958 H 0 0 0 0 0 0 -3.8171 2.7142 3.3601 H 0 0 0 0 0 0 -2.0782 2.4705 3.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04218120 > -144.253 > 0.000152772 > 1 > ZINC04218120-5258 $$$$ ZINC04220595 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3644 -0.5892 2.4091 C 0 0 0 0 0 0 -0.8315 0.8385 2.7570 C 0 0 0 0 0 0 -2.3714 0.8561 2.8569 C 0 0 0 0 0 0 -0.2730 1.9029 1.7620 C 0 0 1 0 0 0 -0.4915 1.5370 0.7585 H 0 0 0 0 0 0 -0.9560 3.2653 1.8759 C 0 0 0 0 0 0 -0.9166 3.9944 3.0868 C 0 0 0 0 0 0 -1.5478 5.2499 3.1807 C 0 0 0 0 0 0 -2.2201 5.7861 2.0664 C 0 0 0 0 0 0 -2.2608 5.0664 0.8575 C 0 0 0 0 0 0 -1.6314 3.8099 0.7617 C 0 0 0 0 0 0 -2.9923 7.3239 2.1823 Cl 0 0 0 0 0 0 1.2569 2.0768 1.8122 C 0 0 0 0 0 0 1.9330 1.7457 2.7880 O 0 0 0 0 0 0 1.7428 2.6370 0.7008 O 0 0 0 0 0 0 3.1308 2.9337 0.6125 C 0 0 0 0 0 0 3.4680 3.5032 -0.7777 C 0 0 0 0 0 0 2.5301 3.8149 -1.5156 O 0 0 0 0 0 0 4.7723 3.6387 -1.1494 N 0 0 0 0 0 0 5.8767 3.5001 -0.1737 C 0 0 0 0 0 0 6.8472 4.6866 -0.2084 C 0 0 0 0 0 0 7.4868 4.9958 0.7904 O 0 0 0 0 0 0 6.9698 5.3535 -1.3594 N 0 0 0 0 0 0 6.2651 5.0009 -2.5314 C 0 0 0 0 0 0 5.1542 4.1248 -2.4486 C 0 0 0 0 0 0 4.4888 3.7533 -3.6430 C 0 0 0 0 0 0 4.9041 4.2753 -4.8833 C 0 0 0 0 0 0 5.9906 5.1676 -4.9476 C 0 0 0 0 0 0 6.6729 5.5311 -3.7718 C 0 0 0 0 0 0 -0.7525 -1.3149 3.1246 H 0 0 0 0 0 0 0.7220 -0.6780 2.4282 H 0 0 0 0 0 0 -0.7052 -0.8887 1.4174 H 0 0 0 0 0 0 -0.4540 1.0754 3.7533 H 0 0 0 0 0 0 -2.7315 0.0793 3.5321 H 0 0 0 0 0 0 -2.7469 1.8040 3.2429 H 0 0 0 0 0 0 -2.8335 0.6889 1.8836 H 0 0 0 0 0 0 -0.4017 3.5919 3.9477 H 0 0 0 0 0 0 -1.5166 5.8041 4.1071 H 0 0 0 0 0 0 -2.7739 5.4812 0.0025 H 0 0 0 0 0 0 -1.6652 3.2705 -0.1741 H 0 0 0 0 0 0 3.3917 3.6671 1.3776 H 0 0 0 0 0 0 3.7115 2.0251 0.7842 H 0 0 0 0 0 0 5.5668 3.3912 0.8635 H 0 0 0 0 0 0 6.4390 2.5988 -0.4185 H 0 0 0 0 0 0 7.6405 6.1052 -1.3968 H 0 0 0 0 0 0 3.6502 3.0719 -3.6225 H 0 0 0 0 0 0 4.3825 3.9931 -5.7868 H 0 0 0 0 0 0 6.3031 5.5696 -5.9007 H 0 0 0 0 0 0 7.5123 6.2084 -3.8337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04220595 > 4_S_13_6_2_5 > 17.1943 > 0.000126997 > 1 > 4_S_13_6_2_5 > 4_S_13_6_2_5 > ZINC04220595-5259 $$$$ ZINC04220655 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.1520 1.0796 0.1834 C 0 0 0 0 0 0 6.7252 2.1797 1.1784 C 0 0 0 0 0 0 7.7689 3.3143 1.1522 C 0 0 0 0 0 0 5.2768 2.7065 0.9330 C 0 0 1 0 0 0 5.3337 3.3869 0.0831 H 0 0 0 0 0 0 4.2804 1.6142 0.5365 C 0 0 0 0 0 0 3.9595 0.5698 1.4341 C 0 0 0 0 0 0 3.0294 -0.4217 1.0667 C 0 0 0 0 0 0 2.4151 -0.3783 -0.1986 C 0 0 0 0 0 0 2.7281 0.6603 -1.0959 C 0 0 0 0 0 0 3.6581 1.6533 -0.7308 C 0 0 0 0 0 0 1.2824 -1.5973 -0.6489 Cl 0 0 0 0 0 0 4.6941 3.5458 2.0882 C 0 0 0 0 0 0 5.2627 3.6875 3.1700 O 0 0 0 0 0 0 3.4918 4.0466 1.7771 O 0 0 0 0 0 0 2.7199 4.7394 2.7530 C 0 0 0 0 0 0 1.2399 4.6550 2.3717 C 0 0 0 0 0 0 0.4500 5.4560 2.8634 O 0 0 0 0 0 0 0.9123 3.6788 1.5091 N 0 0 0 0 0 0 -0.3478 3.3470 0.9759 C 0 0 0 0 0 0 -1.5244 3.8963 1.2817 N 0 0 0 0 0 0 -2.4507 3.2356 0.5066 N 0 0 0 0 0 0 -1.7673 2.3358 -0.2094 C 0 0 0 0 0 0 -0.4295 2.3608 0.0484 O 0 0 0 0 0 0 -2.2799 1.3799 -1.1907 C 0 0 0 0 0 0 -1.4060 0.5093 -1.8804 C 0 0 0 0 0 0 -1.9101 -0.4129 -2.8186 C 0 0 0 0 0 0 -3.2928 -0.4687 -3.0778 C 0 0 0 0 0 0 -4.1708 0.3971 -2.3980 C 0 0 0 0 0 0 -3.6657 1.3171 -1.4578 C 0 0 0 0 0 0 7.0859 1.4291 -0.8474 H 0 0 0 0 0 0 8.1817 0.7673 0.3603 H 0 0 0 0 0 0 6.5363 0.1843 0.2710 H 0 0 0 0 0 0 6.7556 1.7242 2.1699 H 0 0 0 0 0 0 8.7698 2.9323 1.3558 H 0 0 0 0 0 0 7.7964 3.8085 0.1805 H 0 0 0 0 0 0 7.5637 4.0757 1.9051 H 0 0 0 0 0 0 4.4296 0.5230 2.4068 H 0 0 0 0 0 0 2.7896 -1.2210 1.7531 H 0 0 0 0 0 0 2.2583 0.6894 -2.0683 H 0 0 0 0 0 0 3.8932 2.4416 -1.4319 H 0 0 0 0 0 0 3.0331 5.7831 2.8026 H 0 0 0 0 0 0 2.8332 4.3090 3.7502 H 0 0 0 0 0 0 1.6868 3.1241 1.1811 H 0 0 0 0 0 0 -0.3439 0.5410 -1.6903 H 0 0 0 0 0 0 -1.2353 -1.0796 -3.3364 H 0 0 0 0 0 0 -3.6804 -1.1767 -3.7966 H 0 0 0 0 0 0 -5.2325 0.3551 -2.5952 H 0 0 0 0 0 0 -4.3456 1.9774 -0.9374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04220655 > 4_S_13_6_2_5 > -0.51292 > 0.000141913 > 1 > 4_S_13_6_2_5 > 4_S_13_6_2_5 > ZINC04220655-5260 $$$$ ZINC04220819 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.0652 -0.7547 1.7114 C 0 0 0 0 0 0 -5.7121 -0.2580 2.2627 C 0 0 0 0 0 0 -5.1098 -1.3445 3.1761 C 0 0 0 0 0 0 -4.7226 0.1872 1.1411 C 0 0 1 0 0 0 -4.3590 -0.7245 0.6663 H 0 0 0 0 0 0 -5.3822 1.0092 0.0344 C 0 0 0 0 0 0 -6.0055 2.2445 0.3257 C 0 0 0 0 0 0 -6.6094 2.9950 -0.7018 C 0 0 0 0 0 0 -6.5937 2.5180 -2.0259 C 0 0 0 0 0 0 -5.9737 1.2896 -2.3225 C 0 0 0 0 0 0 -5.3700 0.5367 -1.2964 C 0 0 0 0 0 0 -7.3323 3.4383 -3.2834 Cl 0 0 0 0 0 0 -3.4646 0.9128 1.6562 C 0 0 0 0 0 0 -3.4096 1.4452 2.7663 O 0 0 0 0 0 0 -2.4750 0.9139 0.7628 O 0 0 0 0 0 0 -1.2697 1.5949 1.0758 C 0 0 0 0 0 0 -0.2393 1.4143 -0.0461 C 0 0 0 0 0 0 -0.5011 0.7003 -1.0165 O 0 0 0 0 0 0 1.0662 2.1240 0.0976 C 0 0 0 0 0 0 1.3752 2.9190 1.2302 C 0 0 0 0 0 0 2.6191 3.5749 1.3270 C 0 0 0 0 0 0 3.5741 3.4362 0.3046 C 0 0 0 0 0 0 3.2704 2.6518 -0.8288 C 0 0 0 0 0 0 2.0264 2.0004 -0.9341 C 0 0 0 0 0 0 4.2183 2.5613 -1.8679 N 0 0 0 0 0 0 5.4660 3.0222 -1.7401 C 0 0 0 0 0 0 6.2656 2.9883 -2.6706 O 0 0 0 0 0 0 5.8772 3.5620 -0.3565 C 0 0 0 0 0 0 4.7751 4.1022 0.3919 O 0 0 0 0 0 0 -6.9305 -1.5903 1.0239 H 0 0 0 0 0 0 -7.7193 -1.0911 2.5164 H 0 0 0 0 0 0 -7.6041 0.0288 1.1784 H 0 0 0 0 0 0 -5.9324 0.6113 2.8848 H 0 0 0 0 0 0 -4.2017 -1.0021 3.6728 H 0 0 0 0 0 0 -5.8102 -1.6296 3.9619 H 0 0 0 0 0 0 -4.8615 -2.2449 2.6132 H 0 0 0 0 0 0 -6.0237 2.6196 1.3393 H 0 0 0 0 0 0 -7.0859 3.9376 -0.4763 H 0 0 0 0 0 0 -5.9612 0.9264 -3.3397 H 0 0 0 0 0 0 -4.8947 -0.4030 -1.5387 H 0 0 0 0 0 0 -0.8539 1.2081 2.0072 H 0 0 0 0 0 0 -1.4754 2.6575 1.2105 H 0 0 0 0 0 0 0.6739 3.0479 2.0415 H 0 0 0 0 0 0 2.8455 4.1869 2.1882 H 0 0 0 0 0 0 1.8035 1.4050 -1.8092 H 0 0 0 0 0 0 3.9526 2.1511 -2.7482 H 0 0 0 0 0 0 6.6325 4.3381 -0.4815 H 0 0 0 0 0 0 6.3373 2.7547 0.2140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04220819 > 4_S_13_6_2_5 > 32.3701 > 9.64048e-05 > 1 > 4_S_13_6_2_5 > 4_S_13_6_2_5 > ZINC04220819-5261 $$$$ ZINC04221387 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.5552 3.6286 -3.0337 C 0 0 0 0 0 0 2.1404 3.2070 -1.7047 C 0 0 0 0 0 0 1.2806 2.8447 -0.7623 N 0 0 0 0 0 0 1.7810 2.4599 0.4237 C 0 0 0 0 0 0 0.9173 2.0652 1.4626 C 0 0 0 0 0 0 1.4219 1.6573 2.7126 C 0 0 0 0 0 0 2.8114 1.6411 2.9355 C 0 0 0 0 0 0 3.6920 2.0329 1.9089 C 0 0 0 0 0 0 3.1725 2.4406 0.6590 C 0 0 0 0 0 0 3.9750 2.8467 -0.4227 C 0 0 0 0 0 0 3.4617 3.2281 -1.6023 N 0 0 0 0 0 0 5.7393 2.8971 -0.3246 S 0 0 0 0 0 0 6.3304 3.3076 -1.9999 C 0 0 0 0 0 0 7.8500 3.3342 -2.1565 C 0 0 0 0 0 0 8.3287 3.7504 -3.2092 O 0 0 0 0 0 0 8.5702 2.9037 -1.1059 N 0 0 0 0 0 0 9.9172 2.7801 -0.9515 C 0 0 0 0 0 0 10.5699 2.5216 0.2486 C 0 0 0 0 0 0 11.9860 2.3973 0.0684 C 0 0 0 0 0 0 12.3864 2.5804 -1.2023 C 0 0 0 0 0 0 11.0769 2.8959 -2.2834 S 0 0 0 0 0 0 13.8336 2.4393 -1.4413 C 0 0 0 0 0 0 14.3386 1.9361 -0.0656 C 0 0 0 0 0 0 13.1585 2.0841 0.9383 C 0 0 0 0 0 0 9.8644 2.3528 1.5582 C 0 0 0 0 0 0 8.7159 1.9340 1.6626 O 0 0 0 0 0 0 10.5340 2.7696 2.6254 N 0 0 0 0 0 0 1.4420 2.7605 -3.6824 H 0 0 0 0 0 0 0.5759 4.0881 -2.8983 H 0 0 0 0 0 0 2.2021 4.3504 -3.5328 H 0 0 0 0 0 0 -0.1458 2.0805 1.2807 H 0 0 0 0 0 0 0.7440 1.3566 3.4984 H 0 0 0 0 0 0 3.2032 1.3269 3.8941 H 0 0 0 0 0 0 4.7580 2.0156 2.0878 H 0 0 0 0 0 0 5.9259 2.5812 -2.7048 H 0 0 0 0 0 0 5.9332 4.2820 -2.2851 H 0 0 0 0 0 0 8.0130 2.6361 -0.3010 H 0 0 0 0 0 0 14.0431 1.7316 -2.2443 H 0 0 0 0 0 0 14.2711 3.4035 -1.7024 H 0 0 0 0 0 0 14.5891 0.8782 -0.1552 H 0 0 0 0 0 0 15.2414 2.4511 0.2642 H 0 0 0 0 0 0 13.0076 1.1710 1.5156 H 0 0 0 0 0 0 13.3543 2.8991 1.6350 H 0 0 0 0 0 0 11.4456 3.1770 2.5070 H 0 0 0 0 0 0 10.0813 2.7118 3.5226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04221387 > -103.005 > 8.34417e-05 > 1 > ZINC04221387-5262 $$$$ ZINC04225151 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0780 -2.4098 -1.8226 C 0 0 0 0 0 0 1.0589 -1.6712 -0.4815 C 0 0 0 0 0 0 0.0921 -0.6364 -0.5330 O 0 0 0 0 0 0 -0.0931 0.1496 0.5456 C 0 0 0 0 0 0 0.5347 0.0176 1.5975 O 0 0 0 0 0 0 -1.1387 1.1932 0.3337 C 0 0 0 0 0 0 -1.8533 1.3031 -0.8832 C 0 0 0 0 0 0 -2.8333 2.3012 -1.0522 C 0 0 0 0 0 0 -3.1141 3.2111 -0.0117 C 0 0 0 0 0 0 -2.4068 3.1020 1.2058 C 0 0 0 0 0 0 -1.4280 2.1037 1.3745 C 0 0 0 0 0 0 -4.0713 4.1428 -0.1954 N 0 0 0 0 0 0 -4.1656 5.4759 0.1766 C 0 0 0 0 0 0 -5.3691 6.0676 -0.2177 N 0 0 0 0 0 0 -6.0804 5.5384 -0.6874 H 0 0 0 0 0 0 -5.6880 7.3522 0.0268 C 0 0 0 0 0 0 -6.7716 7.8342 -0.3027 O 0 0 0 0 0 0 -4.6060 8.1270 0.7574 C 0 0 0 0 0 0 -3.5130 7.5654 1.1315 N 0 0 0 0 0 0 -3.2552 6.1400 0.8319 N 0 0 0 0 0 0 -4.8637 9.6008 1.0560 C 0 0 0 0 0 0 -3.7173 10.5247 0.6572 C 0 0 0 0 0 0 -2.8373 11.0072 1.6513 C 0 0 0 0 0 0 -1.7710 11.8602 1.3077 C 0 0 0 0 0 0 -1.5770 12.2381 -0.0339 C 0 0 0 0 0 0 -2.4495 11.7601 -1.0301 C 0 0 0 0 0 0 -3.5170 10.9056 -0.6919 C 0 0 0 0 0 0 -4.5615 10.3446 -1.9494 Cl 0 0 0 0 0 0 1.3327 -1.7334 -2.6387 H 0 0 0 0 0 0 1.8148 -3.2130 -1.8117 H 0 0 0 0 0 0 0.1053 -2.8509 -2.0411 H 0 0 0 0 0 0 2.0425 -1.2489 -0.2701 H 0 0 0 0 0 0 0.8179 -2.3635 0.3267 H 0 0 0 0 0 0 -1.6560 0.6252 -1.7012 H 0 0 0 0 0 0 -3.3551 2.3610 -1.9963 H 0 0 0 0 0 0 -2.6052 3.7848 2.0203 H 0 0 0 0 0 0 -0.8949 2.0429 2.3132 H 0 0 0 0 0 0 -4.7406 3.7988 -0.8610 H 0 0 0 0 0 0 -5.7725 9.9456 0.5625 H 0 0 0 0 0 0 -5.0570 9.6989 2.1237 H 0 0 0 0 0 0 -2.9697 10.7146 2.6831 H 0 0 0 0 0 0 -1.0989 12.2198 2.0739 H 0 0 0 0 0 0 -0.7579 12.8903 -0.3000 H 0 0 0 0 0 0 -2.3000 12.0470 -2.0605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04225151 > 22.7403 > 9.89945e-05 > 1 > ZINC04225151-5263 $$$$ ZINC04225151 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0725 -1.9828 -2.0333 C 0 0 0 0 0 0 1.2466 -1.1273 -0.7755 C 0 0 0 0 0 0 0.1443 -0.2446 -0.6561 O 0 0 0 0 0 0 0.0885 0.6072 0.3854 C 0 0 0 0 0 0 0.9542 0.6712 1.2596 O 0 0 0 0 0 0 -1.1308 1.4683 0.3707 C 0 0 0 0 0 0 -2.1020 1.3749 -0.6553 C 0 0 0 0 0 0 -3.2424 2.2018 -0.6406 C 0 0 0 0 0 0 -3.4262 3.1388 0.3957 C 0 0 0 0 0 0 -2.4676 3.2319 1.4271 C 0 0 0 0 0 0 -1.3286 2.4041 1.4114 C 0 0 0 0 0 0 -4.5170 3.9262 0.3975 N 0 0 0 0 0 0 -4.6963 5.2913 0.3532 C 0 0 0 0 0 0 -5.8854 5.7985 0.3032 N 0 0 0 0 0 0 -2.6378 5.6247 0.3629 H 0 0 0 0 0 0 -5.9996 7.1997 0.2534 C 0 0 0 0 0 0 -7.0885 7.7696 0.2137 O 0 0 0 0 0 0 -4.7319 8.0290 0.2563 C 0 0 0 0 0 0 -3.5798 7.4240 0.3110 N 0 0 0 0 0 0 -3.5423 6.0776 0.3553 N 0 0 0 0 0 0 -4.8558 9.5359 0.1937 C 0 0 0 0 0 0 -3.5330 10.2981 0.2357 C 0 0 0 0 0 0 -3.0830 10.8359 1.4620 C 0 0 0 0 0 0 -1.8672 11.5433 1.5273 C 0 0 0 0 0 0 -1.0924 11.7189 0.3656 C 0 0 0 0 0 0 -1.5352 11.1859 -0.8600 C 0 0 0 0 0 0 -2.7505 10.4772 -0.9311 C 0 0 0 0 0 0 -3.2517 9.8381 -2.4568 Cl 0 0 0 0 0 0 1.0245 -1.3607 -2.9273 H 0 0 0 0 0 0 1.9080 -2.6730 -2.1509 H 0 0 0 0 0 0 0.1566 -2.5721 -1.9831 H 0 0 0 0 0 0 2.1743 -0.5560 -0.8340 H 0 0 0 0 0 0 1.3084 -1.7647 0.1080 H 0 0 0 0 0 0 -1.9836 0.6691 -1.4652 H 0 0 0 0 0 0 -3.9659 2.1145 -1.4394 H 0 0 0 0 0 0 -2.6026 3.9279 2.2437 H 0 0 0 0 0 0 -0.6039 2.4856 2.2103 H 0 0 0 0 0 0 -5.3726 3.4116 0.2444 H 0 0 0 0 0 0 -5.4035 9.8143 -0.7070 H 0 0 0 0 0 0 -5.4825 9.8713 1.0206 H 0 0 0 0 0 0 -3.6690 10.7053 2.3605 H 0 0 0 0 0 0 -1.5294 11.9513 2.4694 H 0 0 0 0 0 0 -0.1596 12.2617 0.4133 H 0 0 0 0 0 0 -0.9417 11.3197 -1.7523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04225151 > 22.8169 > 7.76539e-05 > 1 > ZINC04225151-5264 $$$$ ZINC04225151 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1310 -2.2101 -1.8279 C 0 0 0 0 0 0 1.0919 -1.4802 -0.4825 C 0 0 0 0 0 0 0.1075 -0.4623 -0.5331 O 0 0 0 0 0 0 -0.0985 0.3130 0.5495 C 0 0 0 0 0 0 0.5266 0.1866 1.6038 O 0 0 0 0 0 0 -1.1625 1.3378 0.3385 C 0 0 0 0 0 0 -1.8696 1.4450 -0.8829 C 0 0 0 0 0 0 -2.8678 2.4251 -1.0500 C 0 0 0 0 0 0 -3.1742 3.3214 -0.0054 C 0 0 0 0 0 0 -2.4781 3.2114 1.2180 C 0 0 0 0 0 0 -1.4804 2.2315 1.3857 C 0 0 0 0 0 0 -4.1492 4.2315 -0.1961 N 0 0 0 0 0 0 -4.3157 5.5514 0.1431 C 0 0 0 0 0 0 -5.4156 6.1103 -0.3623 N 0 0 0 0 0 0 -7.1850 7.4331 -1.1013 H 0 0 0 0 0 0 -5.5968 7.4075 -0.0506 C 0 0 0 0 0 0 -6.7214 8.0155 -0.5209 O 0 0 0 0 0 0 -4.6543 8.0922 0.7520 C 0 0 0 0 0 0 -3.5670 7.4386 1.2300 N 0 0 0 0 0 0 -3.3968 6.1460 0.9157 N 0 0 0 0 0 0 -4.8041 9.5569 1.1391 C 0 0 0 0 0 0 -3.6220 10.4184 0.7122 C 0 0 0 0 0 0 -2.6215 10.7382 1.6565 C 0 0 0 0 0 0 -1.5179 11.5305 1.2864 C 0 0 0 0 0 0 -1.4066 12.0089 -0.0325 C 0 0 0 0 0 0 -2.3986 11.6909 -0.9796 C 0 0 0 0 0 0 -3.5040 10.8976 -0.6145 C 0 0 0 0 0 0 -4.6931 10.5288 -1.8126 Cl 0 0 0 0 0 0 1.3781 -1.5242 -2.6385 H 0 0 0 0 0 0 1.8815 -3.0005 -1.8180 H 0 0 0 0 0 0 0.1672 -2.6664 -2.0543 H 0 0 0 0 0 0 2.0668 -1.0421 -0.2631 H 0 0 0 0 0 0 0.8586 -2.1816 0.3201 H 0 0 0 0 0 0 -1.6549 0.7786 -1.7056 H 0 0 0 0 0 0 -3.3884 2.4837 -1.9946 H 0 0 0 0 0 0 -2.7005 3.8753 2.0412 H 0 0 0 0 0 0 -0.9572 2.1703 2.3296 H 0 0 0 0 0 0 -4.8419 3.9579 -0.8696 H 0 0 0 0 0 0 -5.7215 9.9753 0.7260 H 0 0 0 0 0 0 -4.9218 9.6083 2.2214 H 0 0 0 0 0 0 -2.6916 10.3661 2.6686 H 0 0 0 0 0 0 -0.7541 11.7662 2.0139 H 0 0 0 0 0 0 -0.5593 12.6146 -0.3193 H 0 0 0 0 0 0 -2.3120 12.0537 -1.9932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04225151 > -17.2055 > 0.000107868 > 1 > ZINC04225151-5265 $$$$ ZINC04225295 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.0560 3.7703 14.2529 C 0 0 0 0 0 0 -7.5062 3.4857 12.8701 C 0 0 0 0 0 0 -8.3722 3.4669 11.7553 C 0 0 0 0 0 0 -7.8664 3.2014 10.4670 C 0 0 0 0 0 0 -6.4912 2.9526 10.2943 C 0 0 0 0 0 0 -5.8924 2.6714 8.9889 C 0 0 0 0 0 0 -4.5686 2.4399 8.8397 C 0 0 0 0 0 0 -3.6732 2.4487 10.0097 C 0 0 0 0 0 0 -2.4660 2.2308 9.9571 O 0 0 0 0 0 0 -4.2499 2.7128 11.1977 N 0 0 0 0 0 0 -3.6365 2.7249 11.9955 H 0 0 0 0 0 0 -5.6269 2.9688 11.4049 C 0 0 0 0 0 0 -6.1289 3.2339 12.6946 C 0 0 0 0 0 0 -3.9662 2.1420 7.4753 C 0 0 0 0 0 0 -3.3583 3.3971 6.8334 C 0 0 0 0 0 0 -2.7556 3.0766 5.5413 N 0 0 0 0 0 0 -2.3253 3.9925 4.6379 C 0 0 0 0 0 0 -2.4397 5.6499 4.8364 S 0 0 0 0 0 0 -1.8321 3.3241 3.5631 N 0 0 0 0 0 0 -1.2470 3.8140 2.3639 C 0 0 0 0 0 0 -0.2914 4.8564 2.3394 C 0 0 0 0 0 0 0.2812 5.2651 1.1215 C 0 0 0 0 0 0 -0.0810 4.6205 -0.0746 C 0 0 0 0 0 0 -1.0060 3.5592 -0.0519 C 0 0 0 0 0 0 -1.5897 3.1391 1.1700 C 0 0 0 0 0 0 -2.4817 2.0896 1.2754 O 0 0 0 0 0 0 -2.9214 1.4613 0.0801 C 0 0 0 0 0 0 -8.3433 2.8397 14.7428 H 0 0 0 0 0 0 -7.3117 4.2703 14.8735 H 0 0 0 0 0 0 -8.9338 4.4150 14.1987 H 0 0 0 0 0 0 -9.4285 3.6569 11.8829 H 0 0 0 0 0 0 -8.5344 3.1910 9.6182 H 0 0 0 0 0 0 -6.5489 2.6607 8.1319 H 0 0 0 0 0 0 -5.4653 3.2454 13.5471 H 0 0 0 0 0 0 -4.7407 1.7334 6.8252 H 0 0 0 0 0 0 -3.2111 1.3609 7.5805 H 0 0 0 0 0 0 -2.5934 3.8255 7.4839 H 0 0 0 0 0 0 -4.1356 4.1533 6.7092 H 0 0 0 0 0 0 -2.6101 2.1001 5.3445 H 0 0 0 0 0 0 -2.0549 2.3440 3.5058 H 0 0 0 0 0 0 0.0111 5.3497 3.2513 H 0 0 0 0 0 0 1.0001 6.0717 1.1089 H 0 0 0 0 0 0 0.3588 4.9343 -1.0102 H 0 0 0 0 0 0 -1.2457 3.0797 -0.9879 H 0 0 0 0 0 0 -3.6528 0.6916 0.3261 H 0 0 0 0 0 0 -2.0958 0.9758 -0.4419 H 0 0 0 0 0 0 -3.4057 2.1729 -0.5902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04225295 > -1.1338 > 0.000121449 > 1 > ZINC04225295-5266 $$$$ ZINC04225295 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.1074 3.7252 14.1955 C 0 0 0 0 0 0 -7.5310 3.4300 12.8259 C 0 0 0 0 0 0 -8.3842 3.2808 11.7153 C 0 0 0 0 0 0 -7.8441 3.0049 10.4452 C 0 0 0 0 0 0 -6.4484 2.8768 10.2872 C 0 0 0 0 0 0 -5.8969 2.5992 9.0230 C 0 0 0 0 0 0 -4.4991 2.4753 8.8994 C 0 0 0 0 0 0 -3.7131 2.6458 10.0586 C 0 0 0 0 0 0 -2.3595 2.5582 9.9769 O 0 0 0 0 0 0 -4.2369 2.9058 11.2661 N 0 0 0 0 0 0 -2.0541 2.6451 9.0912 H 0 0 0 0 0 0 -5.5737 3.0225 11.3947 C 0 0 0 0 0 0 -6.1377 3.2978 12.6565 C 0 0 0 0 0 0 -3.8847 2.1575 7.5476 C 0 0 0 0 0 0 -3.4412 3.4237 6.8041 C 0 0 0 0 0 0 -2.8412 3.0802 5.5172 N 0 0 0 0 0 0 -2.2868 3.9758 4.6624 C 0 0 0 0 0 0 -2.1936 5.6209 4.9477 S 0 0 0 0 0 0 -1.8705 3.3051 3.5571 N 0 0 0 0 0 0 -1.2161 3.7768 2.3866 C 0 0 0 0 0 0 -0.1413 4.6957 2.4162 C 0 0 0 0 0 0 0.4892 5.0881 1.2217 C 0 0 0 0 0 0 0.0642 4.5483 -0.0052 C 0 0 0 0 0 0 -0.9823 3.6071 -0.0374 C 0 0 0 0 0 0 -1.6253 3.2047 1.1605 C 0 0 0 0 0 0 -2.6386 2.2672 1.2123 O 0 0 0 0 0 0 -3.1413 1.7564 -0.0140 C 0 0 0 0 0 0 -8.3233 2.7951 14.7217 H 0 0 0 0 0 0 -7.4068 4.3055 14.7968 H 0 0 0 0 0 0 -9.0322 4.2972 14.1147 H 0 0 0 0 0 0 -9.4553 3.3778 11.8337 H 0 0 0 0 0 0 -8.5046 2.8932 9.5983 H 0 0 0 0 0 0 -6.5383 2.4818 8.1627 H 0 0 0 0 0 0 -5.4693 3.4069 13.4965 H 0 0 0 0 0 0 -4.6166 1.6132 6.9489 H 0 0 0 0 0 0 -3.0450 1.4745 7.6844 H 0 0 0 0 0 0 -2.7216 3.9818 7.4056 H 0 0 0 0 0 0 -4.2966 4.0818 6.6398 H 0 0 0 0 0 0 -2.8497 2.1080 5.2551 H 0 0 0 0 0 0 -2.2165 2.3665 3.4432 H 0 0 0 0 0 0 0.2098 5.1068 3.3512 H 0 0 0 0 0 0 1.3002 5.8015 1.2503 H 0 0 0 0 0 0 0.5486 4.8498 -0.9229 H 0 0 0 0 0 0 -1.2683 3.2043 -0.9964 H 0 0 0 0 0 0 -3.9638 1.0714 0.1913 H 0 0 0 0 0 0 -2.3768 1.1989 -0.5568 H 0 0 0 0 0 0 -3.5285 2.5537 -0.6501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 33 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04225295 > -40.6152 > 5.36282e-05 > 1 > ZINC04225295-5267 $$$$ ZINC04225343 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 12.2341 -9.4833 4.8565 C 0 0 0 0 0 0 11.3933 -8.4400 5.5707 C 0 0 0 0 0 0 10.8168 -7.3892 4.8242 C 0 0 0 0 0 0 10.0329 -6.4136 5.4679 C 0 0 0 0 0 0 9.4052 -5.3006 4.7543 C 0 0 0 0 0 0 8.6490 -4.3756 5.3874 C 0 0 0 0 0 0 8.4417 -4.4522 6.8441 C 0 0 0 0 0 0 7.7832 -3.6422 7.4908 O 0 0 0 0 0 0 9.0287 -5.4873 7.4746 N 0 0 0 0 0 0 8.8821 -5.5431 8.4686 H 0 0 0 0 0 0 9.8220 -6.4838 6.8560 C 0 0 0 0 0 0 10.3926 -7.5274 7.6095 C 0 0 0 0 0 0 11.1802 -8.5094 6.9702 C 0 0 0 0 0 0 11.7871 -9.6292 7.7969 C 0 0 0 0 0 0 8.0112 -3.2210 4.6304 C 0 0 0 0 0 0 6.5455 -3.5105 4.2769 C 0 0 0 0 0 0 5.9415 -2.3656 3.5986 N 0 0 0 0 0 0 4.7379 -2.3847 2.9730 C 0 0 0 0 0 0 3.7514 -3.7288 2.8390 S 0 0 0 0 0 0 4.4996 -1.1484 2.4612 N 0 0 0 0 0 0 3.3447 -0.6734 1.7822 C 0 0 0 0 0 0 2.0399 -0.8101 2.3331 C 0 0 0 0 0 0 0.9125 -0.2822 1.6640 C 0 0 0 0 0 0 1.1273 0.3935 0.4532 C 0 0 0 0 0 0 2.3920 0.5484 -0.0745 C 0 0 0 0 0 0 3.5287 0.0337 0.5692 C 0 0 0 0 0 0 2.3175 1.2437 -1.2379 O 0 0 0 0 0 0 0.9530 1.5133 -1.4366 C 0 0 0 0 0 0 0.2186 0.9849 -0.3623 O 0 0 0 0 0 0 11.8010 -10.4756 4.9843 H 0 0 0 0 0 0 12.2961 -9.2822 3.7867 H 0 0 0 0 0 0 13.2494 -9.4932 5.2533 H 0 0 0 0 0 0 10.9733 -7.3305 3.7570 H 0 0 0 0 0 0 9.5612 -5.2423 3.6877 H 0 0 0 0 0 0 10.2272 -7.5774 8.6758 H 0 0 0 0 0 0 11.4261 -10.5980 7.4509 H 0 0 0 0 0 0 12.8744 -9.6157 7.7191 H 0 0 0 0 0 0 11.5271 -9.5341 8.8514 H 0 0 0 0 0 0 8.5808 -3.0336 3.7195 H 0 0 0 0 0 0 8.0891 -2.3139 5.2326 H 0 0 0 0 0 0 5.9718 -3.7287 5.1797 H 0 0 0 0 0 0 6.4945 -4.3967 3.6416 H 0 0 0 0 0 0 6.4440 -1.4956 3.6606 H 0 0 0 0 0 0 5.2699 -0.5017 2.4749 H 0 0 0 0 0 0 1.8967 -1.3261 3.2718 H 0 0 0 0 0 0 -0.0817 -0.3923 2.0703 H 0 0 0 0 0 0 4.5069 0.1705 0.1337 H 0 0 0 0 0 0 0.6209 1.0515 -2.3673 H 0 0 0 0 0 0 0.7959 2.5911 -1.4927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04225343 > 11.7925 > 6.07032e-05 > 1 > ZINC04225343-5268 $$$$ ZINC04225465 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4439 6.5570 -3.5732 C 0 0 0 0 0 0 1.7422 5.4712 -2.9861 O 0 0 0 0 0 0 0.6456 4.9625 -3.6509 C 0 0 0 0 0 0 0.1932 5.4368 -4.9079 C 0 0 0 0 0 0 -0.9365 4.8687 -5.5316 C 0 0 0 0 0 0 -1.6448 3.8095 -4.9143 C 0 0 0 0 0 0 -1.1909 3.3424 -3.6661 C 0 0 0 0 0 0 -0.0637 3.9059 -3.0387 C 0 0 0 0 0 0 0.3124 3.3390 -1.7391 C 0 0 0 0 0 0 -0.3799 2.3322 -1.1596 C 0 0 0 0 0 0 -1.5508 1.7466 -1.8348 C 0 0 0 0 0 0 -2.2179 0.8212 -1.3805 O 0 0 0 0 0 0 -1.8763 2.2851 -3.0234 N 0 0 0 0 0 0 -2.6775 1.9062 -3.5036 H 0 0 0 0 0 0 0.0357 1.7582 0.1860 C 0 0 0 0 0 0 -0.7835 2.3550 1.3393 C 0 0 0 0 0 0 -0.3911 1.7583 2.6141 N 0 0 0 0 0 0 -0.7951 2.1995 3.8314 C 0 0 0 0 0 0 -1.7887 3.5209 4.0857 S 0 0 0 0 0 0 -0.2297 1.4085 4.7795 N 0 0 0 0 0 0 -0.3583 1.4601 6.1958 C 0 0 0 0 0 0 -1.6130 1.5515 6.8437 C 0 0 0 0 0 0 -1.6896 1.5530 8.2500 C 0 0 0 0 0 0 -0.5165 1.4417 9.0202 C 0 0 0 0 0 0 0.7322 1.3183 8.3814 C 0 0 0 0 0 0 0.8123 1.3176 6.9752 C 0 0 0 0 0 0 2.3557 1.1316 6.2174 Cl 0 0 0 0 0 0 -2.7569 3.1960 -5.4527 O 0 0 0 0 0 0 -3.2402 3.6651 -6.7029 C 0 0 0 0 0 0 3.2661 6.8486 -2.9198 H 0 0 0 0 0 0 2.8723 6.2803 -4.5374 H 0 0 0 0 0 0 1.7990 7.4278 -3.6990 H 0 0 0 0 0 0 0.6980 6.2412 -5.4200 H 0 0 0 0 0 0 -1.2393 5.2662 -6.4878 H 0 0 0 0 0 0 1.1732 3.7632 -1.2441 H 0 0 0 0 0 0 -0.0735 0.6726 0.1593 H 0 0 0 0 0 0 1.0963 1.9559 0.3455 H 0 0 0 0 0 0 -0.6354 3.4361 1.3690 H 0 0 0 0 0 0 -1.8492 2.1803 1.1791 H 0 0 0 0 0 0 0.1838 0.9335 2.5615 H 0 0 0 0 0 0 0.5124 0.8033 4.4680 H 0 0 0 0 0 0 -2.5245 1.6238 6.2679 H 0 0 0 0 0 0 -2.6514 1.6381 8.7354 H 0 0 0 0 0 0 -0.5752 1.4434 10.0992 H 0 0 0 0 0 0 1.6325 1.2199 8.9697 H 0 0 0 0 0 0 -3.5361 4.7136 -6.6483 H 0 0 0 0 0 0 -2.4963 3.5392 -7.4907 H 0 0 0 0 0 0 -4.1210 3.0892 -6.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04225465 > -1.64571 > 7.54794e-05 > 1 > ZINC04225465-5269 $$$$ ZINC04225496 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 12.5175 -10.5239 7.0988 C 0 0 0 0 0 0 11.7504 -9.4995 7.7145 O 0 0 0 0 0 0 11.2179 -8.5137 6.9129 C 0 0 0 0 0 0 11.3978 -8.4442 5.5071 C 0 0 0 0 0 0 10.8165 -7.3985 4.7617 C 0 0 0 0 0 0 10.0511 -6.4143 5.4143 C 0 0 0 0 0 0 9.4163 -5.3012 4.7075 C 0 0 0 0 0 0 8.6779 -4.3687 5.3506 C 0 0 0 0 0 0 8.4977 -4.4367 6.8114 C 0 0 0 0 0 0 7.8553 -3.6204 7.4659 O 0 0 0 0 0 0 9.0918 -5.4716 7.4359 N 0 0 0 0 0 0 8.9635 -5.5209 8.4334 H 0 0 0 0 0 0 9.8677 -6.4765 6.8071 C 0 0 0 0 0 0 10.4484 -7.5206 7.5536 C 0 0 0 0 0 0 8.0322 -3.2142 4.6000 C 0 0 0 0 0 0 6.5625 -3.5038 4.2639 C 0 0 0 0 0 0 5.9498 -2.3589 3.5933 N 0 0 0 0 0 0 4.7463 -2.3828 2.9675 C 0 0 0 0 0 0 3.7707 -3.7337 2.8230 S 0 0 0 0 0 0 4.4980 -1.1444 2.4655 N 0 0 0 0 0 0 3.3393 -0.6736 1.7900 C 0 0 0 0 0 0 2.0356 -0.8250 2.3398 C 0 0 0 0 0 0 0.9040 -0.3011 1.6746 C 0 0 0 0 0 0 1.1134 0.3855 0.4691 C 0 0 0 0 0 0 2.3768 0.5546 -0.0574 C 0 0 0 0 0 0 3.5176 0.0441 0.5825 C 0 0 0 0 0 0 2.2967 1.2580 -1.2155 O 0 0 0 0 0 0 0.9301 1.5184 -1.4121 C 0 0 0 0 0 0 0.2000 0.9758 -0.3420 O 0 0 0 0 0 0 13.4015 -10.1180 6.6051 H 0 0 0 0 0 0 12.8589 -11.2247 7.8606 H 0 0 0 0 0 0 11.9249 -11.0863 6.3760 H 0 0 0 0 0 0 11.9781 -9.1823 4.9750 H 0 0 0 0 0 0 10.9596 -7.3575 3.6919 H 0 0 0 0 0 0 9.5514 -5.2482 3.6376 H 0 0 0 0 0 0 10.3100 -7.5724 8.6235 H 0 0 0 0 0 0 8.5911 -3.0282 3.6822 H 0 0 0 0 0 0 8.1174 -2.3062 5.1997 H 0 0 0 0 0 0 5.9994 -3.7223 5.1733 H 0 0 0 0 0 0 6.5050 -4.3903 3.6296 H 0 0 0 0 0 0 6.4447 -1.4852 3.6627 H 0 0 0 0 0 0 5.2628 -0.4913 2.4846 H 0 0 0 0 0 0 1.8965 -1.3492 3.2746 H 0 0 0 0 0 0 -0.0893 -0.4223 2.0801 H 0 0 0 0 0 0 4.4947 0.1922 0.1481 H 0 0 0 0 0 0 0.6016 1.0613 -2.3464 H 0 0 0 0 0 0 0.7644 2.5953 -1.4597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04225496 > 16.9903 > 8.05759e-05 > 1 > ZINC04225496-5270 $$$$ ZINC04225496 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 12.5622 -10.4693 7.0689 C 0 0 0 0 0 0 11.7445 -9.4843 7.6829 O 0 0 0 0 0 0 11.2146 -8.4904 6.8903 C 0 0 0 0 0 0 11.4405 -8.3752 5.4976 C 0 0 0 0 0 0 10.8551 -7.3224 4.7696 C 0 0 0 0 0 0 10.0409 -6.3791 5.4279 C 0 0 0 0 0 0 9.4524 -5.3212 4.7108 C 0 0 0 0 0 0 8.6448 -4.3949 5.3993 C 0 0 0 0 0 0 8.4569 -4.5804 6.7852 C 0 0 0 0 0 0 7.6646 -3.7241 7.4819 O 0 0 0 0 0 0 9.0216 -5.5857 7.4709 N 0 0 0 0 0 0 7.0853 -3.2411 6.9196 H 0 0 0 0 0 0 9.8002 -6.4760 6.8221 C 0 0 0 0 0 0 10.3983 -7.5376 7.5272 C 0 0 0 0 0 0 8.0162 -3.2346 4.6479 C 0 0 0 0 0 0 6.5920 -3.5569 4.1780 C 0 0 0 0 0 0 6.0110 -2.4162 3.4737 N 0 0 0 0 0 0 4.7441 -2.3785 2.9897 C 0 0 0 0 0 0 3.6391 -3.6256 3.1245 S 0 0 0 0 0 0 4.5535 -1.1865 2.3651 N 0 0 0 0 0 0 3.3693 -0.6755 1.7668 C 0 0 0 0 0 0 2.1327 -0.6257 2.4693 C 0 0 0 0 0 0 0.9823 -0.0636 1.8710 C 0 0 0 0 0 0 1.1072 0.4570 0.5742 C 0 0 0 0 0 0 2.3082 0.4316 -0.1031 C 0 0 0 0 0 0 3.4659 -0.1210 0.4674 C 0 0 0 0 0 0 2.1543 1.0047 -1.3238 O 0 0 0 0 0 0 0.8034 1.3832 -1.4022 C 0 0 0 0 0 0 0.1610 1.0452 -0.1999 O 0 0 0 0 0 0 13.4514 -10.0252 6.6197 H 0 0 0 0 0 0 12.8951 -11.1814 7.8239 H 0 0 0 0 0 0 12.0120 -11.0269 6.3098 H 0 0 0 0 0 0 12.0592 -9.0829 4.9656 H 0 0 0 0 0 0 11.0345 -7.2454 3.7076 H 0 0 0 0 0 0 9.6203 -5.2221 3.6490 H 0 0 0 0 0 0 10.2188 -7.6168 8.5876 H 0 0 0 0 0 0 8.6442 -2.9920 3.7894 H 0 0 0 0 0 0 8.0234 -2.3469 5.2822 H 0 0 0 0 0 0 5.9631 -3.8178 5.0311 H 0 0 0 0 0 0 6.6036 -4.4241 3.5148 H 0 0 0 0 0 0 6.6020 -1.6108 3.3488 H 0 0 0 0 0 0 5.3713 -0.6215 2.2105 H 0 0 0 0 0 0 2.0582 -1.0237 3.4712 H 0 0 0 0 0 0 0.0377 -0.0331 2.3933 H 0 0 0 0 0 0 4.3926 -0.1263 -0.0863 H 0 0 0 0 0 0 0.3246 0.8600 -2.2309 H 0 0 0 0 0 0 0.7320 2.4591 -1.5658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04225496 > -28.0799 > 3.60024e-05 > 1 > ZINC04225496-5271 $$$$ ZINC04230914 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.6886 10.2289 1.5528 C 0 0 0 0 0 0 -8.2581 9.9211 1.8654 C 0 0 0 0 0 0 -7.3882 10.6856 2.6076 C 0 0 0 0 0 0 -5.8131 9.9382 2.7148 S 0 0 0 0 0 0 -6.4099 8.6068 1.7384 C 0 0 0 0 0 0 -7.6879 8.7437 1.3780 N 0 0 0 0 0 0 -5.5840 7.5141 1.3872 N 0 0 0 0 0 0 -5.8676 6.4154 0.6676 C 0 0 0 0 0 0 -6.9593 6.1605 0.1662 O 0 0 0 0 0 0 -4.7286 5.4184 0.4704 C 0 0 0 0 0 0 -3.1737 5.8492 1.3254 S 0 0 0 0 0 0 -2.1574 4.4374 0.9579 C 0 0 0 0 0 0 -2.6199 3.5602 0.0717 N 0 0 0 0 0 0 -1.8055 2.5098 -0.1868 C 0 0 0 0 0 0 -0.5697 2.3752 0.5067 C 0 0 0 0 0 0 -0.1865 3.3424 1.3804 N 0 0 0 0 0 0 -0.9908 4.3919 1.6072 N 0 0 0 0 0 0 0.3588 1.2479 0.4039 C 0 0 0 0 0 0 1.7197 1.1613 0.5312 C 0 0 0 0 0 0 2.0621 -0.2066 0.3422 C 0 0 0 0 0 0 0.8840 -0.8607 0.1221 C 0 0 0 0 0 0 -0.1614 0.0090 0.1632 O 0 0 0 0 0 0 -2.3087 1.6137 -1.2284 C 0 0 0 0 0 0 -3.5795 1.2810 -1.6154 C 0 0 0 0 0 0 -3.4523 0.3741 -2.7044 C 0 0 0 0 0 0 -2.1108 0.2256 -2.9123 C 0 0 0 0 0 0 -1.4026 0.9795 -2.0280 O 0 0 0 0 0 0 -7.6638 11.9937 3.2718 C 0 0 0 0 0 0 -9.7769 11.1647 1.0016 H 0 0 0 0 0 0 -10.1432 9.4456 0.9452 H 0 0 0 0 0 0 -10.2782 10.3208 2.4646 H 0 0 0 0 0 0 -4.6357 7.5559 1.7287 H 0 0 0 0 0 0 -4.5381 5.3268 -0.5993 H 0 0 0 0 0 0 -5.0699 4.4435 0.8201 H 0 0 0 0 0 0 2.3835 1.9888 0.7371 H 0 0 0 0 0 0 3.0446 -0.6553 0.3687 H 0 0 0 0 0 0 0.6197 -1.8914 -0.0677 H 0 0 0 0 0 0 -4.4867 1.6538 -1.1624 H 0 0 0 0 0 0 -4.2413 -0.1042 -3.2668 H 0 0 0 0 0 0 -1.5167 -0.3441 -3.6128 H 0 0 0 0 0 0 -6.7812 12.3685 3.7907 H 0 0 0 0 0 0 -7.9653 12.7429 2.5395 H 0 0 0 0 0 0 -8.4656 11.8940 4.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04230914 > -10.5258 > 9.28612e-05 > 1 > ZINC04230914-5272 $$$$ ZINC04231551 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.9546 6.3361 -1.5226 C 0 0 0 0 0 0 -3.5834 5.4464 -0.3251 C 0 0 0 0 0 0 -4.4495 4.2626 -0.2151 N 0 0 0 0 0 0 -5.7420 4.4705 0.1454 C 0 0 0 0 0 0 -6.2439 5.4617 1.0150 C 0 0 0 0 0 0 -7.6361 5.5384 1.2422 C 0 0 0 0 0 0 -8.5347 4.6419 0.6009 C 0 0 0 0 0 0 -8.0196 3.6447 -0.2587 C 0 0 0 0 0 0 -6.6319 3.5924 -0.4674 C 0 0 0 0 0 0 -5.8037 2.4524 -1.4680 S 0 0 0 0 0 0 -4.1818 3.0735 -0.9371 C 0 0 0 0 0 0 -3.0716 2.4568 -1.2127 N 0 0 0 0 0 0 -1.9115 2.6974 -0.4985 C 0 0 0 0 0 0 -1.8128 3.1120 0.6586 O 0 0 0 0 0 0 -0.6594 2.5020 -1.2963 C 0 0 0 0 0 0 -0.3678 1.2471 -1.8715 C 0 0 0 0 0 0 0.8124 1.0651 -2.6221 C 0 0 0 0 0 0 1.7241 2.1225 -2.8180 C 0 0 0 0 0 0 1.4117 3.3849 -2.2285 C 0 0 0 0 0 0 0.2370 3.5747 -1.4772 C 0 0 0 0 0 0 2.6832 4.5474 -2.6011 S 0 0 0 0 0 0 3.5056 3.2683 -3.4959 C 0 0 0 0 0 0 2.9157 2.0691 -3.5352 N 0 0 0 0 0 0 -9.9425 4.6632 0.8067 N 0 0 0 0 0 0 -10.7179 5.6713 1.2419 C 0 0 0 0 0 0 -10.3122 6.7946 1.5255 O 0 0 0 0 0 0 -12.2047 5.3647 1.3573 C 0 0 0 0 0 0 -3.8724 5.7867 -2.4612 H 0 0 0 0 0 0 -4.9738 6.7155 -1.4443 H 0 0 0 0 0 0 -3.2879 7.1963 -1.5854 H 0 0 0 0 0 0 -3.6221 6.0227 0.5985 H 0 0 0 0 0 0 -2.5370 5.1811 -0.4386 H 0 0 0 0 0 0 -5.5874 6.1573 1.5148 H 0 0 0 0 0 0 -7.9941 6.2961 1.9239 H 0 0 0 0 0 0 -8.6643 2.9360 -0.7568 H 0 0 0 0 0 0 -1.0566 0.4238 -1.7399 H 0 0 0 0 0 0 1.0324 0.1059 -3.0630 H 0 0 0 0 0 0 0.0278 4.5391 -1.0401 H 0 0 0 0 0 0 4.4488 3.4104 -4.0041 H 0 0 0 0 0 0 -10.4376 3.8263 0.5432 H 0 0 0 0 0 0 -12.3737 4.5284 2.0355 H 0 0 0 0 0 0 -12.7404 6.2306 1.7480 H 0 0 0 0 0 0 -12.6231 5.1203 0.3811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04231551 > 21.4947 > 0.00012736 > 1 > ZINC04231551-5273 $$$$ ZINC04233634 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -14.2498 4.9239 -0.2535 C 0 0 0 0 0 0 -13.7183 3.9518 0.7941 C 0 0 0 0 0 0 -14.4334 3.6731 1.7556 O 0 0 0 0 0 0 -12.3521 3.3898 0.5918 C 0 0 0 0 0 0 -11.8365 2.4752 1.5385 C 0 0 0 0 0 0 -10.5489 1.9259 1.3791 C 0 0 0 0 0 0 -9.7588 2.2835 0.2682 C 0 0 0 0 0 0 -10.2641 3.1969 -0.6795 C 0 0 0 0 0 0 -11.5518 3.7468 -0.5206 C 0 0 0 0 0 0 -8.3897 1.7038 0.1009 C 0 0 0 0 0 0 -8.2985 0.4933 -0.1097 O 0 0 0 0 0 0 -7.3840 2.6432 0.2675 N 0 0 0 0 0 0 -6.1331 2.3096 0.1687 C 0 0 0 0 0 0 -5.0851 3.2351 0.3328 N 0 0 0 0 0 0 -3.8103 2.7885 0.1919 C 0 0 0 0 0 0 -2.6169 3.5345 0.2996 C 0 0 0 0 0 0 -1.3778 2.8808 0.1197 C 0 0 0 0 0 0 -1.3143 1.4964 -0.1765 C 0 0 0 0 0 0 -2.5183 0.7524 -0.2763 C 0 0 0 0 0 0 -3.7361 1.4267 -0.0921 C 0 0 0 0 0 0 -5.3093 0.7124 -0.1821 S 0 0 0 0 0 0 -0.0206 0.9225 -0.3248 N 0 0 0 0 0 0 0.3303 -0.2316 -0.9179 C 0 0 0 0 0 0 -0.4503 -0.9995 -1.4719 O 0 0 0 0 0 0 1.8158 -0.5645 -0.8987 C 0 0 0 0 0 0 -5.3711 4.6442 0.6293 C 0 0 0 0 0 0 -5.3859 5.4741 -0.5897 C 0 0 0 0 0 0 -5.3954 6.1440 -1.6103 C 0 0 0 0 0 0 -14.2892 4.4437 -1.2306 H 0 0 0 0 0 0 -15.2563 5.2465 0.0120 H 0 0 0 0 0 0 -13.6106 5.8042 -0.3123 H 0 0 0 0 0 0 -12.4304 2.1897 2.3961 H 0 0 0 0 0 0 -10.1673 1.2277 2.1107 H 0 0 0 0 0 0 -9.6573 3.4783 -1.5286 H 0 0 0 0 0 0 -11.9054 4.4437 -1.2656 H 0 0 0 0 0 0 -2.6335 4.5928 0.5112 H 0 0 0 0 0 0 -0.4707 3.4618 0.2033 H 0 0 0 0 0 0 -2.5318 -0.3074 -0.4823 H 0 0 0 0 0 0 0.7467 1.4755 0.0215 H 0 0 0 0 0 0 2.1848 -0.6191 0.1254 H 0 0 0 0 0 0 1.9930 -1.5301 -1.3739 H 0 0 0 0 0 0 2.3852 0.1894 -1.4419 H 0 0 0 0 0 0 -6.3361 4.7615 1.1243 H 0 0 0 0 0 0 -4.6357 5.0519 1.3217 H 0 0 0 0 0 0 -5.4137 6.7226 -2.5067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 3 0 0 0 28 45 1 0 0 0 M END > ZINC04233634 > 19.1393 > 0.000106171 > 1 > ZINC04233634-5274 $$$$ ZINC04233639 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.7602 3.6113 6.9639 C 0 0 0 0 0 0 3.6882 3.5138 5.8872 C 0 0 0 0 0 0 2.5406 3.8610 6.1496 O 0 0 0 0 0 0 4.0980 3.0552 4.6917 N 0 0 0 0 0 0 3.3453 2.8509 3.5012 C 0 0 0 0 0 0 1.9301 2.7120 3.4799 C 0 0 0 0 0 0 1.2371 2.4942 2.2684 C 0 0 0 0 0 0 1.9661 2.4077 1.0632 C 0 0 0 0 0 0 3.3529 2.5293 1.1004 C 0 0 0 0 0 0 4.0669 2.7458 2.2901 C 0 0 0 0 0 0 4.0466 2.3674 -0.4757 S 0 0 0 0 0 0 2.4054 2.1170 -1.2494 C 0 0 0 0 0 0 2.0443 1.8999 -2.4773 N 0 0 0 0 0 0 2.9818 1.8196 -3.4950 C 0 0 0 0 0 0 4.2043 1.9646 -3.4414 O 0 0 0 0 0 0 2.3623 1.6012 -4.8384 C 0 0 0 0 0 0 1.6923 0.3928 -5.1246 C 0 0 0 0 0 0 1.1015 0.1931 -6.3876 C 0 0 0 0 0 0 1.1729 1.1982 -7.3708 C 0 0 0 0 0 0 1.8646 2.4070 -7.0931 C 0 0 0 0 0 0 2.4429 2.6058 -5.8251 C 0 0 0 0 0 0 1.9765 3.4009 -8.0386 O 0 0 0 0 0 0 1.6849 2.9822 -9.3669 C 0 0 0 0 0 0 0.3893 2.1560 -9.3713 C 0 0 0 0 0 0 0.5724 0.9807 -8.5901 O 0 0 0 0 0 0 1.4833 2.2008 -0.1891 N 0 0 0 0 0 0 0.0439 2.0503 -0.4350 C 0 0 0 0 0 0 -0.4135 0.6655 -0.2156 C 0 0 0 0 0 0 -0.7744 -0.4859 -0.0298 C 0 0 0 0 0 0 5.5389 4.3139 6.6676 H 0 0 0 0 0 0 4.3253 3.9633 7.9000 H 0 0 0 0 0 0 5.2121 2.6365 7.1465 H 0 0 0 0 0 0 5.0872 2.8785 4.6200 H 0 0 0 0 0 0 1.3487 2.7606 4.3888 H 0 0 0 0 0 0 0.1630 2.3892 2.2863 H 0 0 0 0 0 0 5.1428 2.8330 2.2609 H 0 0 0 0 0 0 1.6243 -0.3779 -4.3701 H 0 0 0 0 0 0 0.5822 -0.7291 -6.6016 H 0 0 0 0 0 0 2.9586 3.5311 -5.6136 H 0 0 0 0 0 0 2.5180 2.3999 -9.7634 H 0 0 0 0 0 0 1.5763 3.8636 -9.9989 H 0 0 0 0 0 0 0.1265 1.8661 -10.3886 H 0 0 0 0 0 0 -0.4437 2.7386 -8.9750 H 0 0 0 0 0 0 -0.2190 2.3314 -1.4557 H 0 0 0 0 0 0 -0.5310 2.7145 0.2094 H 0 0 0 0 0 0 -1.0858 -1.4948 0.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 3 0 0 0 29 46 1 0 0 0 M END > ZINC04233639 > 17.5864 > 0.000134545 > 1 > ZINC04233639-5275 $$$$ ZINC04233655 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 12.2840 11.9717 2.3324 C 0 0 0 0 0 0 10.8970 11.9297 1.7061 C 0 0 0 0 0 0 10.4068 12.9642 1.2633 O 0 0 0 0 0 0 10.2922 10.7291 1.7006 N 0 0 0 0 0 0 9.0122 10.3699 1.1925 C 0 0 0 0 0 0 8.3060 11.1384 0.2263 C 0 0 0 0 0 0 7.0440 10.7236 -0.2542 C 0 0 0 0 0 0 6.4839 9.5213 0.2276 C 0 0 0 0 0 0 7.1896 8.7748 1.1679 C 0 0 0 0 0 0 8.4453 9.1631 1.6623 C 0 0 0 0 0 0 6.3219 7.3516 1.6289 S 0 0 0 0 0 0 4.9245 7.7581 0.5172 C 0 0 0 0 0 0 3.7988 7.1573 0.2765 N 0 0 0 0 0 0 3.4675 5.9740 0.9223 C 0 0 0 0 0 0 4.1104 5.3369 1.7602 O 0 0 0 0 0 0 2.0879 5.4553 0.4931 C 0 0 2 0 0 0 1.8990 5.7495 -0.5414 H 0 0 0 0 0 0 0.9780 6.0104 1.4062 C 0 0 0 0 0 0 -0.2938 5.5665 0.9425 O 0 0 0 0 0 0 -0.3491 4.2261 0.6367 C 0 0 0 0 0 0 -1.6081 3.6120 0.4924 C 0 0 0 0 0 0 -1.6983 2.2379 0.1961 C 0 0 0 0 0 0 -0.5261 1.4726 0.0413 C 0 0 0 0 0 0 0.7360 2.0838 0.1730 C 0 0 0 0 0 0 0.8326 3.4595 0.4572 C 0 0 0 0 0 0 2.0798 4.0300 0.5640 O 0 0 0 0 0 0 5.2933 8.9625 -0.1110 N 0 0 0 0 0 0 4.4026 9.6020 -1.0870 C 0 0 0 0 0 0 3.5496 10.6321 -0.4657 C 0 0 0 0 0 0 2.8530 11.4820 0.0662 C 0 0 0 0 0 0 12.9596 11.2885 1.8177 H 0 0 0 0 0 0 12.7009 12.9769 2.2617 H 0 0 0 0 0 0 12.2376 11.6982 3.3864 H 0 0 0 0 0 0 10.8005 9.9942 2.1659 H 0 0 0 0 0 0 8.7168 12.0557 -0.1689 H 0 0 0 0 0 0 6.5288 11.3354 -0.9790 H 0 0 0 0 0 0 8.9480 8.5461 2.3921 H 0 0 0 0 0 0 0.9865 7.1010 1.4036 H 0 0 0 0 0 0 1.1239 5.6892 2.4389 H 0 0 0 0 0 0 -2.5060 4.1985 0.6189 H 0 0 0 0 0 0 -2.6672 1.7713 0.0920 H 0 0 0 0 0 0 -0.5936 0.4177 -0.1820 H 0 0 0 0 0 0 1.6362 1.5002 0.0481 H 0 0 0 0 0 0 4.9750 10.0615 -1.8919 H 0 0 0 0 0 0 3.7498 8.8738 -1.5699 H 0 0 0 0 0 0 2.2417 12.2193 0.5368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 3 0 0 0 30 46 1 0 0 0 M END > ZINC04233655 > 16_S_26_14_18_17 > 26.6479 > 0.00011862 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC04233655-5276 $$$$ ZINC04233657 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 12.2156 -7.3632 0.2304 C 0 0 0 0 0 0 10.7223 -7.1929 0.4731 C 0 0 0 0 0 0 10.1138 -8.0552 1.0999 O 0 0 0 0 0 0 10.1724 -6.0695 -0.0197 N 0 0 0 0 0 0 8.8202 -5.6297 0.0410 C 0 0 0 0 0 0 7.7207 -6.5002 0.2783 C 0 0 0 0 0 0 6.3965 -6.0095 0.3111 C 0 0 0 0 0 0 6.1656 -4.6337 0.0985 C 0 0 0 0 0 0 7.2498 -3.7954 -0.1488 C 0 0 0 0 0 0 8.5757 -4.2562 -0.1875 C 0 0 0 0 0 0 6.7431 -2.1617 -0.4059 S 0 0 0 0 0 0 4.9790 -2.5990 -0.1791 C 0 0 0 0 0 0 3.8915 -1.8917 -0.2325 N 0 0 0 0 0 0 3.9344 -0.5337 -0.5020 C 0 0 0 0 0 0 4.9117 0.1981 -0.6670 O 0 0 0 0 0 0 2.5799 0.1041 -0.4841 C 0 0 0 0 0 0 1.5967 -0.2829 -1.4189 C 0 0 0 0 0 0 0.3211 0.3186 -1.4000 C 0 0 0 0 0 0 -0.0039 1.3123 -0.4540 C 0 0 0 0 0 0 1.0038 1.6897 0.4846 C 0 0 0 0 0 0 2.2792 1.0949 0.4720 C 0 0 0 0 0 0 0.3778 2.9374 1.5608 S 0 0 0 0 0 0 -1.1474 2.8469 0.6785 C 0 0 0 0 0 0 -1.2212 1.9765 -0.3337 N 0 0 0 0 0 0 4.9749 -3.9809 0.0889 N 0 0 0 0 0 0 3.7142 -4.6925 0.3325 C 0 0 0 0 0 0 3.1855 -5.3180 -0.8940 C 0 0 0 0 0 0 2.7627 -5.8294 -1.9188 C 0 0 0 0 0 0 12.7766 -6.5640 0.7146 H 0 0 0 0 0 0 12.5594 -8.3139 0.6394 H 0 0 0 0 0 0 12.4355 -7.3551 -0.8371 H 0 0 0 0 0 0 10.8221 -5.4302 -0.4486 H 0 0 0 0 0 0 7.8677 -7.5593 0.4309 H 0 0 0 0 0 0 5.5834 -6.6966 0.4899 H 0 0 0 0 0 0 9.3790 -3.5617 -0.3834 H 0 0 0 0 0 0 1.8227 -1.0482 -2.1486 H 0 0 0 0 0 0 -0.4304 0.0209 -2.1138 H 0 0 0 0 0 0 3.0246 1.3982 1.1920 H 0 0 0 0 0 0 -2.0088 3.4544 0.9174 H 0 0 0 0 0 0 3.8449 -5.4643 1.0901 H 0 0 0 0 0 0 2.9467 -4.0235 0.7240 H 0 0 0 0 0 0 2.3903 -6.2681 -2.8173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 3 0 0 0 28 42 1 0 0 0 M END > ZINC04233657 > 6.43405 > 7.09502e-05 > 1 > ZINC04233657-5277 $$$$ ZINC04235405 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5705 -2.3812 -1.2796 C 0 0 0 0 0 0 -2.3453 -3.0475 -0.6542 C 0 0 0 0 0 0 -2.3641 -4.3359 -0.5058 N 0 0 0 0 0 0 -3.4288 -5.0861 -0.9148 N 0 0 0 0 0 0 -3.5198 -6.4359 -0.8633 C 0 0 0 0 0 0 -4.9564 -7.1711 -1.2552 S 0 0 0 0 0 0 -2.3552 -7.0094 -0.4556 N 0 0 0 0 0 0 -2.0412 -8.3779 -0.2438 C 0 0 0 0 0 0 -1.3136 -8.7168 0.9165 C 0 0 0 0 0 0 -0.9318 -10.0519 1.1528 C 0 0 0 0 0 0 -1.2607 -11.0550 0.2211 C 0 0 0 0 0 0 -1.9650 -10.7199 -0.9510 C 0 0 0 0 0 0 -2.3464 -9.3851 -1.1883 C 0 0 0 0 0 0 -1.1072 -2.3562 -0.2076 C 0 0 0 0 0 0 -0.2975 -2.8082 0.7907 C 0 0 0 0 0 0 0.8175 -1.9932 1.2876 C 0 0 0 0 0 0 1.7651 -2.4910 2.2116 C 0 0 0 0 0 0 2.8205 -1.6771 2.6598 C 0 0 0 0 0 0 2.9379 -0.3611 2.1820 C 0 0 0 0 0 0 2.0009 0.1392 1.2588 C 0 0 0 0 0 0 0.9278 -0.6704 0.8037 C 0 0 0 0 0 0 -0.0346 -0.1855 -0.1484 N 0 0 0 0 0 0 -0.9357 -0.9969 -0.7810 C 0 0 0 0 0 0 -1.4880 -0.6060 -1.8143 O 0 0 0 0 0 0 0.0311 1.2326 -0.5436 C 0 0 0 0 0 0 -0.4763 -3.9639 1.4569 O 0 0 0 0 0 0 -3.5021 -2.3847 -2.3681 H 0 0 0 0 0 0 -4.5113 -2.8482 -0.9902 H 0 0 0 0 0 0 -3.6787 -1.3478 -0.9516 H 0 0 0 0 0 0 -4.2319 -4.5793 -1.2622 H 0 0 0 0 0 0 -1.6360 -6.3534 -0.1951 H 0 0 0 0 0 0 -1.0521 -7.9575 1.6390 H 0 0 0 0 0 0 -0.3856 -10.3065 2.0494 H 0 0 0 0 0 0 -0.9693 -12.0797 0.4024 H 0 0 0 0 0 0 -2.2121 -11.4853 -1.6721 H 0 0 0 0 0 0 -2.8727 -9.1431 -2.1002 H 0 0 0 0 0 0 1.6903 -3.5024 2.5835 H 0 0 0 0 0 0 3.5401 -2.0650 3.3663 H 0 0 0 0 0 0 3.7514 0.2648 2.5198 H 0 0 0 0 0 0 2.1398 1.1498 0.9069 H 0 0 0 0 0 0 0.8911 1.4029 -1.1917 H 0 0 0 0 0 0 -0.8544 1.5885 -1.0728 H 0 0 0 0 0 0 0.1185 1.8746 0.3327 H 0 0 0 0 0 0 -1.2340 -4.3911 1.0835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04235405 > 42.8432 > 0.000120206 > 1 > ZINC04235405-5278 $$$$ ZINC04235556 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1958 -0.7634 -2.4836 C 0 0 0 0 0 0 0.0642 0.2053 -2.0925 C 0 0 0 0 0 0 -0.5291 -0.1209 -0.7764 N 0 0 0 0 0 0 0.0970 0.3898 0.4157 C 0 0 0 0 0 0 1.3420 1.0722 0.3800 C 0 0 0 0 0 0 1.9434 1.5428 1.5615 C 0 0 0 0 0 0 1.3141 1.3365 2.7996 C 0 0 0 0 0 0 0.0823 0.6616 2.8503 C 0 0 0 0 0 0 -0.5321 0.1918 1.6653 C 0 0 0 0 0 0 -1.8233 -0.5083 1.6813 C 0 0 0 0 0 0 -2.3290 -1.0793 0.5529 C 0 0 0 0 0 0 -1.6037 -0.9701 -0.7511 C 0 0 0 0 0 0 -1.8635 -1.6332 -1.7634 O 0 0 0 0 0 0 -3.6860 -1.6993 0.4779 C 0 0 0 0 0 0 -4.2986 -1.8408 -0.6543 N 0 0 0 0 0 0 -5.5564 -2.3559 -0.7650 N 0 0 0 0 0 0 -6.1728 -2.6564 -1.9323 C 0 0 0 0 0 0 -7.7014 -3.3072 -1.9049 S 0 0 0 0 0 0 -5.3745 -2.3917 -3.0026 N 0 0 0 0 0 0 -5.6055 -2.5785 -4.3909 C 0 0 0 0 0 0 -4.5355 -3.0634 -5.1719 C 0 0 0 0 0 0 -4.6851 -3.2272 -6.5628 C 0 0 0 0 0 0 -5.9022 -2.8905 -7.1854 C 0 0 0 0 0 0 -6.9660 -2.3813 -6.4163 C 0 0 0 0 0 0 -6.8164 -2.2166 -5.0254 C 0 0 0 0 0 0 -4.4136 -2.1792 1.7279 C 0 0 0 0 0 0 -2.4632 -0.4214 2.8624 O 0 0 0 0 0 0 1.6302 -0.4834 -3.4434 H 0 0 0 0 0 0 1.9984 -0.7746 -1.7465 H 0 0 0 0 0 0 0.8221 -1.7836 -2.5792 H 0 0 0 0 0 0 -0.6963 0.1971 -2.8762 H 0 0 0 0 0 0 0.4166 1.2359 -2.1056 H 0 0 0 0 0 0 1.8756 1.2411 -0.5418 H 0 0 0 0 0 0 2.8925 2.0575 1.5173 H 0 0 0 0 0 0 1.7745 1.6932 3.7097 H 0 0 0 0 0 0 -0.3866 0.5103 3.8115 H 0 0 0 0 0 0 -6.0529 -2.5486 0.0927 H 0 0 0 0 0 0 -4.4321 -2.1225 -2.7484 H 0 0 0 0 0 0 -3.5950 -3.3204 -4.7056 H 0 0 0 0 0 0 -3.8645 -3.6102 -7.1516 H 0 0 0 0 0 0 -6.0182 -3.0166 -8.2523 H 0 0 0 0 0 0 -7.8981 -2.1127 -6.8914 H 0 0 0 0 0 0 -7.6370 -1.8077 -4.4546 H 0 0 0 0 0 0 -5.0403 -3.0534 1.5509 H 0 0 0 0 0 0 -3.7109 -2.5212 2.4870 H 0 0 0 0 0 0 -5.0398 -1.3913 2.1475 H 0 0 0 0 0 0 -3.3118 -0.8224 2.7799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04235556 > 52.5028 > 0.000107418 > 1 > ZINC04235556-5279 $$$$ ZINC04235631 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2395 -1.9882 2.1804 C 0 0 0 0 0 0 1.5242 -0.5554 2.1899 N 0 0 0 0 0 0 2.7852 -0.1955 2.8341 C 0 0 0 0 0 0 0.6791 0.3680 1.6592 C 0 0 0 0 0 0 -0.3784 -0.0192 0.8034 C 0 0 0 0 0 0 -1.2560 0.9351 0.2542 C 0 0 0 0 0 0 -1.1026 2.3082 0.5483 C 0 0 0 0 0 0 -0.0449 2.7008 1.3947 C 0 0 0 0 0 0 0.8306 1.7452 1.9442 C 0 0 0 0 0 0 -2.0415 3.3733 -0.0322 C 0 0 2 0 0 0 -1.4188 4.2513 -0.2128 H 0 0 0 0 0 0 -3.1145 3.8648 0.9657 C 0 0 1 0 0 0 -4.1445 2.7999 1.3070 C 0 0 0 0 0 0 -4.7772 1.8237 -0.0669 S 0 0 0 0 0 0 -3.8456 2.3859 -1.4738 C 0 0 0 0 0 0 -2.6480 3.0233 -1.3944 C 0 0 0 0 0 0 -1.9397 3.5258 -2.5821 C 0 0 0 0 0 0 -0.6116 3.4011 -2.6886 N 0 0 0 0 0 0 -0.1798 3.9587 -3.8861 C 0 0 0 0 0 0 1.1481 4.0128 -4.3581 C 0 0 0 0 0 0 1.4624 4.6095 -5.5950 C 0 0 0 0 0 0 0.4411 5.1680 -6.3872 C 0 0 0 0 0 0 -0.8944 5.1302 -5.9433 C 0 0 0 0 0 0 -1.1974 4.5307 -4.7065 C 0 0 0 0 0 0 -2.7624 4.3497 -3.9194 S 0 0 0 0 0 0 -4.4950 2.0107 -2.6384 N 0 0 0 0 0 0 -4.5982 2.5977 2.4685 N 0 0 0 0 0 0 -2.5305 4.5194 2.1514 C 0 0 0 0 0 0 -2.0622 5.0494 3.0706 N 0 0 0 0 0 0 1.4169 -2.4052 1.1883 H 0 0 0 0 0 0 1.8599 -2.5350 2.8914 H 0 0 0 0 0 0 0.2006 -2.1777 2.4538 H 0 0 0 0 0 0 3.3199 0.5523 2.2468 H 0 0 0 0 0 0 2.6015 0.2141 3.8281 H 0 0 0 0 0 0 3.4515 -1.0523 2.9408 H 0 0 0 0 0 0 -0.5287 -1.0550 0.5429 H 0 0 0 0 0 0 -2.0413 0.5891 -0.3996 H 0 0 0 0 0 0 0.1053 3.7427 1.6389 H 0 0 0 0 0 0 1.6137 2.0950 2.5985 H 0 0 0 0 0 0 1.9284 3.5842 -3.7479 H 0 0 0 0 0 0 2.4885 4.6388 -5.9347 H 0 0 0 0 0 0 0.6857 5.6270 -7.3363 H 0 0 0 0 0 0 -1.6842 5.5582 -6.5431 H 0 0 0 0 0 0 -4.0850 2.1465 -3.5535 H 0 0 0 0 0 0 -5.3390 1.4536 -2.6212 H 0 0 0 0 0 0 -5.2815 1.8543 2.5093 H 0 0 0 0 0 0 -3.6649 4.6688 0.4779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC04235631 > 10_S_16_7_12_11 > 12_R_13_28_10_47 > 45.2457 > 5.70332e-05 > 1 > 10_S_16_7_12_11 > 12_R_13_28_10_47 > 10_S_16_7_12_11 > 12_R_13_28_10_47 > ZINC04235631-5280 $$$$ ZINC04235631 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.3419 -1.4351 4.4426 C 0 0 0 0 0 0 1.0489 -1.0008 3.2399 N 0 0 0 0 0 0 2.3636 -1.6123 3.0617 C 0 0 0 0 0 0 0.5334 -0.0918 2.3716 C 0 0 0 0 0 0 -0.8411 0.2402 2.3952 C 0 0 0 0 0 0 -1.3793 1.1793 1.4948 C 0 0 0 0 0 0 -0.5528 1.8183 0.5437 C 0 0 0 0 0 0 0.8198 1.4929 0.5177 C 0 0 0 0 0 0 1.3547 0.5512 1.4169 C 0 0 0 0 0 0 -1.0904 2.8382 -0.4686 C 0 0 2 0 0 0 -0.2597 3.5408 -0.5597 H 0 0 0 0 0 0 -2.2640 3.7300 0.0055 C 0 0 1 0 0 0 -3.6689 3.1412 -0.1388 C 0 0 0 0 0 0 -3.9559 1.6091 -1.0567 S 0 0 0 0 0 0 -2.4379 1.2696 -1.9733 C 0 0 0 0 0 0 -1.2628 2.2376 -1.8794 C 0 0 1 0 0 0 -1.3375 3.3011 -2.9489 C 0 0 0 0 0 0 -0.2118 3.8479 -3.4296 N 0 0 0 0 0 0 -0.5076 4.8264 -4.3744 C 0 0 0 0 0 0 0.4185 5.5984 -5.1054 C 0 0 0 0 0 0 -0.0093 6.5689 -6.0331 C 0 0 0 0 0 0 -1.3848 6.7844 -6.2428 C 0 0 0 0 0 0 -2.3326 6.0302 -5.5253 C 0 0 0 0 0 0 -1.8933 5.0633 -4.6023 C 0 0 0 0 0 0 -2.8478 3.9980 -3.5790 S 0 0 0 0 0 0 -2.3824 0.2231 -2.6824 N 0 0 0 0 0 0 -4.6730 3.7215 0.3621 N 0 0 0 0 0 0 -2.0244 4.2852 1.3513 C 0 0 0 0 0 0 -1.8245 4.7235 2.4048 N 0 0 0 0 0 0 -0.4378 -2.1541 4.1883 H 0 0 0 0 0 0 1.0114 -1.9054 5.1638 H 0 0 0 0 0 0 -0.1225 -0.5865 4.9469 H 0 0 0 0 0 0 2.5223 -1.8950 2.0202 H 0 0 0 0 0 0 3.1506 -0.9161 3.3544 H 0 0 0 0 0 0 2.4769 -2.5187 3.6578 H 0 0 0 0 0 0 -1.5102 -0.2272 3.1012 H 0 0 0 0 0 0 -2.4342 1.3903 1.5661 H 0 0 0 0 0 0 1.4815 1.9649 -0.1947 H 0 0 0 0 0 0 2.4121 0.3424 1.3663 H 0 0 0 0 0 0 1.4723 5.4332 -4.9432 H 0 0 0 0 0 0 0.7190 7.1485 -6.5835 H 0 0 0 0 0 0 -1.7113 7.5306 -6.9556 H 0 0 0 0 0 0 -3.3902 6.1885 -5.6784 H 0 0 0 0 0 0 -1.5050 0.0924 -3.1679 H 0 0 0 0 0 0 -0.3595 1.6643 -2.0958 H 0 0 0 0 0 0 -5.5474 3.2399 0.1973 H 0 0 0 0 0 0 -2.2634 4.6126 -0.6341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 26 44 1 0 0 0 27 46 1 0 0 0 28 29 3 0 0 0 M END > ZINC04235631 > 10_R_7_16_12_11 > 12_R_13_28_10_47 > 28.609 > 0.000117211 > 1 > 10_R_7_16_12_11 > 12_R_13_28_10_47 > 16_S_17_15_10_45 > 10_R_7_16_12_11 > 12_R_13_28_10_47 > 16_S_17_15_10_45 > ZINC04235631-5281 $$$$ ZINC04239342 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4940 1.0874 2.3283 C 0 0 0 0 0 0 0.7229 -0.1260 1.2144 S 0 0 0 0 0 0 1.3867 -0.0594 -0.0922 O 0 0 0 0 0 0 0.5453 -1.3993 1.9223 O 0 0 0 0 0 0 -0.8500 0.5206 0.9478 N 0 0 0 0 0 0 -1.8846 0.7009 1.7920 C 0 0 0 0 0 0 -3.0300 1.3690 1.3133 C 0 0 0 0 0 0 -4.1322 1.5835 2.1603 C 0 0 0 0 0 0 -4.0983 1.1273 3.4908 C 0 0 0 0 0 0 -2.9657 0.4496 3.9926 C 0 0 0 0 0 0 -1.8650 0.2447 3.1302 C 0 0 0 0 0 0 -2.9360 -0.0373 5.3843 C 0 0 0 0 0 0 -1.7907 0.1380 6.1902 C 0 0 0 0 0 0 -1.7677 -0.3242 7.5198 C 0 0 0 0 0 0 -2.8810 -0.9751 8.0804 C 0 0 0 0 0 0 -4.0307 -1.1576 7.2786 C 0 0 0 0 0 0 -4.0550 -0.6921 5.9428 C 0 0 0 0 0 0 -5.1130 -1.8185 7.8914 C 0 0 0 0 0 0 -5.0481 -2.2405 9.1613 N 0 0 0 0 0 0 -3.9184 -2.0128 9.8185 C 0 0 0 0 0 0 -2.8375 -1.4050 9.3488 N 0 0 0 0 0 0 -6.2610 -2.0563 7.2283 N 0 0 0 0 0 0 -7.4674 -2.6607 7.7633 C 0 0 0 0 0 0 -8.4979 -2.8150 6.6958 C 0 0 0 0 0 0 -8.4014 -3.5488 5.5408 C 0 0 0 0 0 0 -9.5723 -3.4756 4.7304 C 0 0 0 0 0 0 -10.5470 -2.6845 5.2796 C 0 0 0 0 0 0 -10.0445 -2.0148 6.8077 S 0 0 0 0 0 0 1.5066 2.0589 1.8400 H 0 0 0 0 0 0 0.9357 1.1344 3.2589 H 0 0 0 0 0 0 2.5135 0.7622 2.5261 H 0 0 0 0 0 0 -1.0349 0.6956 -0.0273 H 0 0 0 0 0 0 -3.0744 1.7274 0.2949 H 0 0 0 0 0 0 -5.0054 2.1003 1.7894 H 0 0 0 0 0 0 -4.9498 1.3068 4.1316 H 0 0 0 0 0 0 -1.0109 -0.2953 3.5090 H 0 0 0 0 0 0 -0.9219 0.6394 5.7904 H 0 0 0 0 0 0 -0.8902 -0.1856 8.1317 H 0 0 0 0 0 0 -4.9291 -0.8421 5.3291 H 0 0 0 0 0 0 -3.8756 -2.3567 10.8414 H 0 0 0 0 0 0 -6.3338 -1.7213 6.2837 H 0 0 0 0 0 0 -7.2255 -3.6338 8.1932 H 0 0 0 0 0 0 -7.8482 -2.0420 8.5774 H 0 0 0 0 0 0 -7.5370 -4.1322 5.2574 H 0 0 0 0 0 0 -9.6561 -4.0001 3.7891 H 0 0 0 0 0 0 -11.5278 -2.4558 4.8876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC04239342 > -149.238 > 9.96208e-05 > 1 > ZINC04239342-5282 $$$$ ZINC04241433 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1461 -7.2508 -3.5106 C 0 0 0 0 0 0 3.7445 -6.7784 -2.3243 C 0 0 0 0 0 0 3.3123 -7.2773 -1.0797 C 0 0 0 0 0 0 2.2822 -8.2361 -1.0094 C 0 0 0 0 0 0 1.6868 -8.7062 -2.1983 C 0 0 0 0 0 0 2.1191 -8.2138 -3.4461 C 0 0 0 0 0 0 1.5444 -8.6643 -4.5845 F 0 0 0 0 0 0 4.0545 -6.6502 0.4260 S 0 0 0 0 0 0 5.4759 -7.0166 0.4446 O 0 0 0 0 0 0 3.1703 -6.9683 1.5561 O 0 0 0 0 0 0 3.9916 -4.9546 0.2092 N 0 0 1 0 0 0 2.6988 -4.2970 0.3534 C 0 0 0 0 0 0 2.8076 -2.8327 -0.0780 C 0 0 0 0 0 0 1.5390 -2.1435 0.0670 N 0 0 0 0 0 0 1.2820 -0.8644 -0.2549 C 0 0 0 0 0 0 0.0047 -0.2823 -0.0631 C 0 0 0 0 0 0 -1.2610 -0.7711 0.4670 C 0 0 0 0 0 0 -2.2256 0.2111 0.4210 C 0 0 0 0 0 0 -1.6861 1.7291 -0.2351 S 0 0 0 0 0 0 -0.0748 1.0818 -0.4807 C 0 0 0 0 0 0 0.9353 1.8241 -1.0122 N 0 0 0 0 0 0 2.0627 1.1283 -1.1151 C 0 0 0 0 0 0 2.2873 -0.1390 -0.7779 N 0 0 0 0 0 0 -3.6370 0.0376 0.8799 C 0 0 0 0 0 0 -4.0153 -1.4461 1.0240 C 0 0 0 0 0 0 -2.9019 -2.2410 1.7310 C 0 0 0 0 0 0 -1.5545 -2.1558 0.9856 C 0 0 0 0 0 0 3.4711 -6.8775 -4.4707 H 0 0 0 0 0 0 4.5316 -6.0389 -2.3568 H 0 0 0 0 0 0 1.9573 -8.6045 -0.0470 H 0 0 0 0 0 0 0.8985 -9.4436 -2.1579 H 0 0 0 0 0 0 4.7077 -4.5269 0.7941 H 0 0 0 0 0 0 2.3784 -4.3750 1.3940 H 0 0 0 0 0 0 1.9597 -4.8208 -0.2547 H 0 0 0 0 0 0 3.1284 -2.7674 -1.1193 H 0 0 0 0 0 0 3.5585 -2.3110 0.5176 H 0 0 0 0 0 0 0.7627 -2.6570 0.4519 H 0 0 0 0 0 0 2.9066 1.6600 -1.5297 H 0 0 0 0 0 0 -4.3227 0.5313 0.1901 H 0 0 0 0 0 0 -3.7568 0.5373 1.8419 H 0 0 0 0 0 0 -4.1721 -1.8730 0.0325 H 0 0 0 0 0 0 -4.9620 -1.5440 1.5563 H 0 0 0 0 0 0 -3.1938 -3.2835 1.8625 H 0 0 0 0 0 0 -2.7761 -1.8318 2.7345 H 0 0 0 0 0 0 -1.5726 -2.8548 0.1481 H 0 0 0 0 0 0 -0.7633 -2.4960 1.6542 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04241433 > -63.1417 > 6.63439e-05 > 1 > 11_R_8_12_32 > 11_R_8_12_32 > ZINC04241433-5283 $$$$ ZINC04246187 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.7891 4.8443 -2.9877 C 0 0 0 0 0 0 -2.7209 4.0652 -1.6603 C 0 0 1 0 0 0 -3.6434 3.4967 -1.5250 H 0 0 0 0 0 0 -1.5838 3.0283 -1.6732 C 0 0 0 0 0 0 -1.4318 2.3111 -2.6601 O 0 0 0 0 0 0 -0.8092 2.9802 -0.5740 N 0 0 0 0 0 0 0.3114 2.1593 -0.2761 C 0 0 0 0 0 0 0.6279 0.9713 -0.9766 C 0 0 0 0 0 0 1.7509 0.2038 -0.6099 C 0 0 0 0 0 0 2.5764 0.6032 0.4673 C 0 0 0 0 0 0 2.2498 1.7839 1.1705 C 0 0 0 0 0 0 1.1278 2.5520 0.8045 C 0 0 0 0 0 0 3.7728 -0.1850 0.8824 C 0 0 0 0 0 0 4.4968 0.1286 1.8259 O 0 0 0 0 0 0 4.1076 -1.4429 0.0885 C 0 0 0 0 0 0 -2.5130 4.9766 -0.5775 O 0 0 0 0 0 0 -3.5522 5.5762 0.0459 C 0 0 0 0 0 0 -4.7259 5.3885 -0.2807 O 0 0 0 0 0 0 -3.1138 6.4705 1.1741 C 0 0 0 0 0 0 -1.7429 6.8255 1.2648 C 0 0 0 0 0 0 -1.2684 7.6532 2.2958 C 0 0 0 0 0 0 -2.1546 8.1521 3.2620 C 0 0 0 0 0 0 -3.5180 7.8207 3.1929 C 0 0 0 0 0 0 -4.0059 6.9887 2.1635 C 0 0 0 0 0 0 -5.3200 6.7152 2.1844 N 0 0 0 0 0 0 0.5795 8.0932 2.3793 Br 0 0 0 0 0 0 -1.8673 5.3971 -3.1710 H 0 0 0 0 0 0 -2.9447 4.1709 -3.8317 H 0 0 0 0 0 0 -3.6143 5.5563 -2.9861 H 0 0 0 0 0 0 -1.0419 3.6834 0.1101 H 0 0 0 0 0 0 0.0206 0.6212 -1.7978 H 0 0 0 0 0 0 1.9585 -0.6943 -1.1721 H 0 0 0 0 0 0 2.8649 2.1074 1.9994 H 0 0 0 0 0 0 0.9078 3.4505 1.3630 H 0 0 0 0 0 0 4.2838 -1.1956 -0.9578 H 0 0 0 0 0 0 5.0082 -1.9087 0.4879 H 0 0 0 0 0 0 3.2912 -2.1614 0.1540 H 0 0 0 0 0 0 -1.0232 6.4791 0.5386 H 0 0 0 0 0 0 -1.7883 8.7875 4.0546 H 0 0 0 0 0 0 -4.1859 8.2105 3.9474 H 0 0 0 0 0 0 -5.7414 6.2489 1.3864 H 0 0 0 0 0 0 -5.9568 7.2362 2.7700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04246187 > 2_S_16_4_1_3 > 9.02338 > 0.000136923 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04246187-5284 $$$$ ZINC04246881 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.9993 1.4751 6.3715 C 0 0 0 0 0 0 -3.0043 2.5366 6.0564 C 0 0 0 0 0 0 -3.9231 3.1497 6.8576 C 0 0 0 0 0 0 -4.6452 4.0981 6.0762 C 0 0 0 0 0 0 -4.1426 4.0390 4.7963 C 0 0 0 0 0 0 -3.1337 3.0796 4.7875 N 0 0 0 0 0 0 -2.3553 2.7067 3.6730 C 0 0 0 0 0 0 -2.7626 1.6259 2.8636 C 0 0 0 0 0 0 -1.9830 1.2517 1.7503 C 0 0 0 0 0 0 -0.8008 1.9598 1.4580 C 0 0 0 0 0 0 -0.3935 3.0442 2.2607 C 0 0 0 0 0 0 -1.1742 3.4174 3.3739 C 0 0 0 0 0 0 0.1717 1.4834 0.0318 S 0 0 0 0 0 0 0.5920 0.0842 0.1732 O 0 0 0 0 0 0 1.1397 2.5499 -0.2544 O 0 0 0 0 0 0 -0.9639 1.5277 -1.2312 N 0 0 0 0 0 0 -4.5198 4.8054 3.5585 C 0 0 0 0 0 0 -5.7425 5.0119 6.4955 C 0 0 0 0 0 0 -6.2872 5.8042 5.7252 O 0 0 0 0 0 0 -6.1615 4.9094 7.9667 C 0 0 0 0 0 0 -7.5180 6.0393 8.4231 S 0 0 0 0 0 0 -7.6925 5.9794 10.1777 C 0 0 0 0 0 0 -7.2112 4.8832 10.9253 C 0 0 0 0 0 0 -7.3678 4.8658 12.3258 C 0 0 0 0 0 0 -8.0048 5.9379 12.9790 C 0 0 0 0 0 0 -8.4890 7.0289 12.2332 C 0 0 0 0 0 0 -8.3343 7.0486 10.8330 C 0 0 0 0 0 0 -8.1527 5.9179 14.3235 F 0 0 0 0 0 0 -0.9870 1.8221 6.1627 H 0 0 0 0 0 0 -2.0450 1.1939 7.4236 H 0 0 0 0 0 0 -2.1802 0.5785 5.7783 H 0 0 0 0 0 0 -4.0598 2.9352 7.9075 H 0 0 0 0 0 0 -3.6702 1.0891 3.0999 H 0 0 0 0 0 0 -2.2775 0.4260 1.1186 H 0 0 0 0 0 0 0.5135 3.5802 2.0209 H 0 0 0 0 0 0 -0.8724 4.2453 3.9993 H 0 0 0 0 0 0 -0.5724 1.0228 -2.0233 H 0 0 0 0 0 0 -1.1361 2.4995 -1.4783 H 0 0 0 0 0 0 -5.5766 4.6662 3.3296 H 0 0 0 0 0 0 -4.3528 5.8729 3.7044 H 0 0 0 0 0 0 -3.9554 4.5032 2.6778 H 0 0 0 0 0 0 -6.4651 3.8831 8.1691 H 0 0 0 0 0 0 -5.2932 5.1296 8.5869 H 0 0 0 0 0 0 -6.7298 4.0478 10.4424 H 0 0 0 0 0 0 -7.0033 4.0300 12.9042 H 0 0 0 0 0 0 -8.9790 7.8482 12.7378 H 0 0 0 0 0 0 -8.7068 7.8856 10.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04246881 > 0.735952 > 6.20525e-05 > 1 > ZINC04246881-5285 $$$$ ZINC04247438 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9423 1.9244 5.0286 C 0 0 0 0 0 0 0.5703 2.1606 4.7522 O 0 0 0 0 0 0 -0.0495 1.3581 3.8211 C 0 0 0 0 0 0 -1.3681 1.7000 3.4661 C 0 0 0 0 0 0 -2.0753 0.9504 2.5087 C 0 0 0 0 0 0 -1.4688 -0.1641 1.8896 C 0 0 0 0 0 0 -0.1543 -0.5276 2.2565 C 0 0 0 0 0 0 0.5513 0.2283 3.2127 C 0 0 0 0 0 0 -2.1487 -0.8539 0.8424 N 0 0 0 0 0 0 -1.7437 -1.0192 -0.4798 C 0 0 0 0 0 0 -2.5327 -1.7568 -1.1767 N 0 0 0 0 0 0 -3.4759 -2.0807 -0.2646 N 0 0 0 0 0 0 -4.2502 -2.6815 -0.5110 H 0 0 0 0 0 0 -3.2892 -1.5719 0.9685 C 0 0 0 0 0 0 -4.2728 -1.8388 2.2828 S 0 0 0 0 0 0 -0.4878 -0.3288 -1.0041 C 0 0 0 0 0 0 -0.3503 1.0397 -0.5248 N 0 0 0 0 0 0 0.7521 1.7745 -0.6717 C 0 0 0 0 0 0 1.6785 1.4406 -1.4065 O 0 0 0 0 0 0 0.7963 3.0003 0.2001 C 0 0 0 0 0 0 -0.3367 3.8482 0.2110 C 0 0 0 0 0 0 -0.3757 4.9972 1.0190 C 0 0 0 0 0 0 0.7253 5.3187 1.8282 C 0 0 0 0 0 0 1.8687 4.4964 1.8290 C 0 0 0 0 0 0 1.9213 3.3292 1.0164 C 0 0 0 0 0 0 3.0947 2.5318 1.0729 C 0 0 0 0 0 0 4.1817 2.8928 1.8913 C 0 0 0 0 0 0 4.1157 4.0530 2.6812 C 0 0 0 0 0 0 2.9583 4.8501 2.6521 C 0 0 0 0 0 0 2.0888 0.9564 5.5091 H 0 0 0 0 0 0 2.5464 1.9721 4.1226 H 0 0 0 0 0 0 2.3103 2.6917 5.7094 H 0 0 0 0 0 0 -1.8361 2.5562 3.9294 H 0 0 0 0 0 0 -3.0813 1.2451 2.2463 H 0 0 0 0 0 0 0.3289 -1.3775 1.7974 H 0 0 0 0 0 0 1.5571 -0.0748 3.4590 H 0 0 0 0 0 0 -0.5188 -0.3117 -2.0946 H 0 0 0 0 0 0 0.3861 -0.9196 -0.7253 H 0 0 0 0 0 0 -1.0258 1.3653 0.1509 H 0 0 0 0 0 0 -1.1893 3.6238 -0.4139 H 0 0 0 0 0 0 -1.2480 5.6346 1.0165 H 0 0 0 0 0 0 0.6889 6.2028 2.4478 H 0 0 0 0 0 0 3.1951 1.6307 0.4881 H 0 0 0 0 0 0 5.0686 2.2762 1.9098 H 0 0 0 0 0 0 4.9498 4.3311 3.3090 H 0 0 0 0 0 0 2.9115 5.7384 3.2648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04247438 > 27.3007 > 0.000103339 > 1 > ZINC04247438-5286 $$$$ ZINC04248749 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6639 4.5177 -0.0683 C 0 0 0 0 0 0 0.1882 4.5175 0.3048 C 0 0 0 0 0 0 -0.1395 4.7791 1.4601 O 0 0 0 0 0 0 -0.6678 4.2282 -0.6903 N 0 0 0 0 0 0 -2.0875 4.2135 -0.6585 C 0 0 0 0 0 0 -2.7710 4.4320 -1.8725 C 0 0 0 0 0 0 -4.1773 4.4894 -1.9017 C 0 0 0 0 0 0 -4.9208 4.3255 -0.7103 C 0 0 0 0 0 0 -4.2409 4.0311 0.4888 C 0 0 0 0 0 0 -2.8356 3.9768 0.5180 C 0 0 0 0 0 0 -6.3325 4.4456 -0.6450 N 0 0 0 0 0 0 -7.1485 5.1874 -1.4137 C 0 0 0 0 0 0 -6.8075 5.7771 -2.4357 O 0 0 0 0 0 0 -8.5899 5.2869 -0.9236 C 0 0 0 0 0 0 -8.6726 5.8305 0.8099 S 0 0 0 0 0 0 -8.2360 7.5131 0.5259 C 0 0 0 0 0 0 -9.0431 8.3681 -0.0882 N 0 0 0 0 0 0 -8.3581 9.5770 -0.0917 C 0 0 0 0 0 0 -7.1465 9.4087 0.5315 C 0 0 0 0 0 0 -7.0685 8.0710 0.9064 N 0 0 0 0 0 0 -5.9475 7.4456 1.5975 C 0 0 0 0 0 0 -4.6103 7.5901 0.8747 C 0 0 0 0 0 0 -3.4153 7.4954 1.6212 C 0 0 0 0 0 0 -2.1633 7.5712 0.9791 C 0 0 0 0 0 0 -2.0942 7.7492 -0.4145 C 0 0 0 0 0 0 -3.2790 7.8533 -1.1654 C 0 0 0 0 0 0 -4.5315 7.7655 -0.5274 C 0 0 0 0 0 0 -0.8916 7.8057 -1.0348 F 0 0 0 0 0 0 2.2779 4.6993 0.8143 H 0 0 0 0 0 0 1.9549 3.5570 -0.4927 H 0 0 0 0 0 0 1.8722 5.3044 -0.7935 H 0 0 0 0 0 0 -0.2500 4.1170 -1.5996 H 0 0 0 0 0 0 -2.2245 4.5970 -2.7892 H 0 0 0 0 0 0 -4.6665 4.6870 -2.8440 H 0 0 0 0 0 0 -4.7851 3.8813 1.4093 H 0 0 0 0 0 0 -2.3476 3.7732 1.4595 H 0 0 0 0 0 0 -6.7709 4.0707 0.1822 H 0 0 0 0 0 0 -9.1506 5.9790 -1.5539 H 0 0 0 0 0 0 -9.0667 4.3120 -1.0198 H 0 0 0 0 0 0 -8.7882 10.4649 -0.5331 H 0 0 0 0 0 0 -6.3443 10.1078 0.7188 H 0 0 0 0 0 0 -5.8775 7.8921 2.5898 H 0 0 0 0 0 0 -6.1421 6.3844 1.7453 H 0 0 0 0 0 0 -3.4484 7.3413 2.6899 H 0 0 0 0 0 0 -1.2516 7.4713 1.5503 H 0 0 0 0 0 0 -3.2261 7.9770 -2.2366 H 0 0 0 0 0 0 -5.4248 7.8154 -1.1340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04248749 > -20.9898 > 0.000141518 > 1 > ZINC04248749-5287 $$$$ ZINC04248924 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5479 1.2169 -0.3901 C 0 0 0 0 0 0 -0.3941 -0.2860 -0.2321 C 0 0 0 0 0 0 -0.5384 -1.1113 -1.3680 C 0 0 0 0 0 0 -0.4053 -2.5080 -1.2576 C 0 0 0 0 0 0 -0.1272 -3.0903 -0.0080 C 0 0 0 0 0 0 0.0193 -2.2744 1.1292 C 0 0 0 0 0 0 -0.1086 -0.8723 1.0277 C 0 0 0 0 0 0 0.0531 -0.0321 2.2856 C 0 0 0 0 0 0 -1.5695 0.2205 3.0627 S 0 0 0 0 0 0 -1.0908 1.2409 4.4780 C 0 0 0 0 0 0 -2.1909 1.5240 5.2805 N 0 0 0 0 0 0 -3.0915 1.1545 5.0244 H 0 0 0 0 0 0 -2.1270 2.2649 6.4008 C 0 0 0 0 0 0 -3.1349 2.4695 7.0783 O 0 0 0 0 0 0 -0.7986 2.7848 6.7438 C 0 0 0 0 0 0 0.2640 2.4507 5.9515 C 0 0 0 0 0 0 0.0791 1.6922 4.7877 N 0 0 0 0 0 0 1.5771 2.8695 6.2065 N 0 0 0 0 0 0 2.7509 2.3235 5.8373 C 0 0 0 0 0 0 2.8862 1.2849 5.1909 O 0 0 0 0 0 0 3.9927 3.0721 6.3018 C 0 0 0 0 0 0 -0.8203 3.5440 7.9249 N 0 0 0 0 0 0 0.0227 4.4604 8.4283 C 0 0 0 0 0 0 1.0583 4.8352 7.8798 O 0 0 0 0 0 0 -0.3880 5.0948 9.7005 C 0 0 0 0 0 0 0.0692 6.2416 10.2981 C 0 0 0 0 0 0 -0.5677 6.5213 11.5441 C 0 0 0 0 0 0 -1.5001 5.5774 11.8888 C 0 0 0 0 0 0 -1.6112 4.3186 10.6877 S 0 0 0 0 0 0 0.4045 1.7176 -0.2146 H 0 0 0 0 0 0 -0.8824 1.4787 -1.3942 H 0 0 0 0 0 0 -1.2827 1.6069 0.3143 H 0 0 0 0 0 0 -0.7529 -0.6777 -2.3340 H 0 0 0 0 0 0 -0.5174 -3.1323 -2.1320 H 0 0 0 0 0 0 -0.0260 -4.1624 0.0789 H 0 0 0 0 0 0 0.2311 -2.7312 2.0853 H 0 0 0 0 0 0 0.7161 -0.5343 2.9918 H 0 0 0 0 0 0 0.5170 0.9285 2.0622 H 0 0 0 0 0 0 1.6282 3.6853 6.8186 H 0 0 0 0 0 0 4.0118 3.1413 7.3893 H 0 0 0 0 0 0 4.8951 2.5547 5.9752 H 0 0 0 0 0 0 4.0063 4.0796 5.8861 H 0 0 0 0 0 0 -1.6932 3.4332 8.4250 H 0 0 0 0 0 0 0.8343 6.8792 9.8784 H 0 0 0 0 0 0 -0.3192 7.3919 12.1348 H 0 0 0 0 0 0 -2.1232 5.5397 12.7718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC04248924 > -41.4339 > 7.99052e-05 > 1 > ZINC04248924-5288 $$$$ ZINC04248924 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.6033 1.1865 -0.2487 C 0 0 0 0 0 0 -0.2935 -0.2918 -0.0866 C 0 0 0 0 0 0 -0.2899 -1.1184 -1.2307 C 0 0 0 0 0 0 -0.0166 -2.4942 -1.1172 C 0 0 0 0 0 0 0.2534 -3.0547 0.1441 C 0 0 0 0 0 0 0.2536 -2.2372 1.2896 C 0 0 0 0 0 0 -0.0134 -0.8549 1.1850 C 0 0 0 0 0 0 -0.0016 -0.0113 2.4505 C 0 0 0 0 0 0 -1.6841 0.0838 3.1394 S 0 0 0 0 0 0 -1.5229 1.1371 4.6235 C 0 0 0 0 0 0 -2.5094 1.4552 5.4021 N 0 0 0 0 0 0 0.5741 1.3407 4.2620 H 0 0 0 0 0 0 -2.2915 2.2683 6.5187 C 0 0 0 0 0 0 -3.2260 2.5700 7.2637 O 0 0 0 0 0 0 -0.9184 2.7531 6.7796 C 0 0 0 0 0 0 0.0759 2.3822 5.9217 C 0 0 0 0 0 0 -0.2287 1.5717 4.8431 N 0 0 0 0 0 0 1.4058 2.7877 6.0855 N 0 0 0 0 0 0 2.4734 2.4919 5.3226 C 0 0 0 0 0 0 2.4221 1.7780 4.3166 O 0 0 0 0 0 0 3.8017 3.0929 5.7587 C 0 0 0 0 0 0 -0.8536 3.5573 7.9365 N 0 0 0 0 0 0 0.1277 4.2270 8.5668 C 0 0 0 0 0 0 1.2964 4.2980 8.1909 O 0 0 0 0 0 0 -0.2769 4.9701 9.7815 C 0 0 0 0 0 0 0.3826 5.9584 10.4671 C 0 0 0 0 0 0 -0.3295 6.4220 11.6136 C 0 0 0 0 0 0 -1.5238 5.7745 11.7961 C 0 0 0 0 0 0 -1.7963 4.5740 10.5619 S 0 0 0 0 0 0 0.2795 1.7879 -0.0313 H 0 0 0 0 0 0 -0.9216 1.4162 -1.2658 H 0 0 0 0 0 0 -1.4071 1.4889 0.4229 H 0 0 0 0 0 0 -0.5005 -0.7021 -2.2053 H 0 0 0 0 0 0 -0.0184 -3.1199 -1.9977 H 0 0 0 0 0 0 0.4581 -4.1116 0.2337 H 0 0 0 0 0 0 0.4569 -2.6790 2.2544 H 0 0 0 0 0 0 0.6678 -0.4627 3.1838 H 0 0 0 0 0 0 0.3817 0.9869 2.2399 H 0 0 0 0 0 0 1.5604 3.3970 6.8951 H 0 0 0 0 0 0 4.0678 2.7439 6.7566 H 0 0 0 0 0 0 4.5973 2.8047 5.0712 H 0 0 0 0 0 0 3.7404 4.1811 5.7753 H 0 0 0 0 0 0 -1.7571 3.6406 8.3817 H 0 0 0 0 0 0 1.3455 6.3561 10.1794 H 0 0 0 0 0 0 0.0574 7.2014 12.2552 H 0 0 0 0 0 0 -2.2558 5.9230 12.5783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC04248924 > -19.2996 > 8.31015e-05 > 1 > ZINC04248924-5289 $$$$ ZINC04248924 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2719 1.1588 -0.3937 C 0 0 0 0 0 0 0.0335 -0.3222 -0.1568 C 0 0 0 0 0 0 -0.0406 -1.1902 -1.2674 C 0 0 0 0 0 0 -0.2712 -2.5664 -1.0839 C 0 0 0 0 0 0 -0.4319 -3.0845 0.2138 C 0 0 0 0 0 0 -0.3576 -2.2257 1.3262 C 0 0 0 0 0 0 -0.1200 -0.8452 1.1527 C 0 0 0 0 0 0 -0.0472 0.0437 2.3861 C 0 0 0 0 0 0 -1.6885 0.7375 2.7447 S 0 0 0 0 0 0 -1.3866 1.5923 4.2751 C 0 0 0 0 0 0 -2.4591 1.9159 4.9744 N 0 0 0 0 0 0 -3.1734 3.7043 7.3092 H 0 0 0 0 0 0 -2.2581 2.5618 6.1250 C 0 0 0 0 0 0 -3.3552 2.8801 6.8606 O 0 0 0 0 0 0 -0.9556 2.8766 6.5786 C 0 0 0 0 0 0 0.1135 2.4798 5.7463 C 0 0 0 0 0 0 -0.1270 1.8578 4.5833 N 0 0 0 0 0 0 1.4191 2.8502 6.1597 N 0 0 0 0 0 0 2.5650 2.1772 5.9727 C 0 0 0 0 0 0 2.6412 1.0348 5.5294 O 0 0 0 0 0 0 3.8362 2.8862 6.4241 C 0 0 0 0 0 0 -0.6832 3.4734 7.8452 N 0 0 0 0 0 0 -1.2847 4.5452 8.3770 C 0 0 0 0 0 0 -2.2675 5.0684 7.8577 O 0 0 0 0 0 0 -0.7623 5.0409 9.6675 C 0 0 0 0 0 0 -1.3370 5.8820 10.5854 C 0 0 0 0 0 0 -0.4993 6.1438 11.7106 C 0 0 0 0 0 0 0.7117 5.5056 11.6332 C 0 0 0 0 0 0 0.8502 4.5708 10.1682 S 0 0 0 0 0 0 1.2501 1.4530 -0.0135 H 0 0 0 0 0 0 0.2374 1.4022 -1.4558 H 0 0 0 0 0 0 -0.4914 1.7556 0.1062 H 0 0 0 0 0 0 0.0753 -0.8044 -2.2697 H 0 0 0 0 0 0 -0.3294 -3.2234 -1.9393 H 0 0 0 0 0 0 -0.6149 -4.1394 0.3568 H 0 0 0 0 0 0 -0.4880 -2.6308 2.3192 H 0 0 0 0 0 0 0.2910 -0.5369 3.2453 H 0 0 0 0 0 0 0.6795 0.8440 2.2495 H 0 0 0 0 0 0 1.4809 3.7351 6.6323 H 0 0 0 0 0 0 3.8227 3.0560 7.5006 H 0 0 0 0 0 0 4.7109 2.2786 6.1885 H 0 0 0 0 0 0 3.9454 3.8437 5.9146 H 0 0 0 0 0 0 0.0998 3.1027 8.3629 H 0 0 0 0 0 0 -2.3239 6.3107 10.4809 H 0 0 0 0 0 0 -0.8119 6.7845 12.5235 H 0 0 0 0 0 0 1.5278 5.5308 12.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC04248924 > -129.515 > 7.79878e-05 > 1 > ZINC04248924-5290 $$$$ ZINC04250015 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3831 -1.6320 3.8950 C 0 0 0 0 0 0 -1.1385 -0.1141 3.8513 C 0 0 1 0 0 0 -2.1141 0.3759 3.8855 H 0 0 0 0 0 0 -0.3017 0.3882 5.0495 C 0 0 0 0 0 0 0.3337 -0.4116 5.7349 O 0 0 0 0 0 0 -0.3250 1.7149 5.2662 N 0 0 0 0 0 0 0.3298 2.4839 6.2662 C 0 0 0 0 0 0 0.7969 1.9454 7.4902 C 0 0 0 0 0 0 1.4220 2.7772 8.4399 C 0 0 0 0 0 0 1.5798 4.1520 8.1815 C 0 0 0 0 0 0 1.1077 4.6963 6.9730 C 0 0 0 0 0 0 0.4823 3.8661 6.0226 C 0 0 0 0 0 0 1.2930 6.3813 6.6553 Cl 0 0 0 0 0 0 -0.4836 0.1803 2.6144 O 0 0 0 0 0 0 -0.5143 1.4130 2.0775 C 0 0 0 0 0 0 -1.0691 2.3949 2.5701 O 0 0 0 0 0 0 0.2221 1.5003 0.7492 C 0 0 0 0 0 0 -0.5135 0.7240 -0.3569 C 0 0 0 0 0 0 0.1994 0.7994 -1.6894 C 0 0 0 0 0 0 0.2247 2.0959 -2.2068 N 0 0 0 0 0 0 -0.2109 2.8522 -1.7079 H 0 0 0 0 0 0 0.8141 2.3996 -3.3718 C 0 0 0 0 0 0 0.8307 3.5449 -3.8179 O 0 0 0 0 0 0 1.4508 1.2439 -4.0904 C 0 0 0 0 0 0 2.1062 1.4163 -5.3276 C 0 0 0 0 0 0 2.6918 0.3092 -5.9720 C 0 0 0 0 0 0 2.6219 -0.9671 -5.3801 C 0 0 0 0 0 0 1.9676 -1.1406 -4.1444 C 0 0 0 0 0 0 1.3777 -0.0398 -3.4903 C 0 0 0 0 0 0 0.7311 -0.2389 -2.2574 N 0 0 0 0 0 0 -0.4460 -2.1855 3.8229 H 0 0 0 0 0 0 -1.8689 -1.9252 4.8263 H 0 0 0 0 0 0 -2.0223 -1.9502 3.0718 H 0 0 0 0 0 0 -0.8042 2.2396 4.5431 H 0 0 0 0 0 0 0.6820 0.8976 7.7261 H 0 0 0 0 0 0 1.7790 2.3578 9.3693 H 0 0 0 0 0 0 2.0593 4.7902 8.9094 H 0 0 0 0 0 0 0.1268 4.3037 5.1010 H 0 0 0 0 0 0 1.2285 1.1020 0.8833 H 0 0 0 0 0 0 0.3297 2.5518 0.4830 H 0 0 0 0 0 0 -0.6147 -0.3253 -0.0730 H 0 0 0 0 0 0 -1.5294 1.1036 -0.4758 H 0 0 0 0 0 0 2.1589 2.3968 -5.7801 H 0 0 0 0 0 0 3.1943 0.4396 -6.9196 H 0 0 0 0 0 0 3.0713 -1.8161 -5.8742 H 0 0 0 0 0 0 1.9196 -2.1236 -3.6982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250015 > 2_S_14_4_1_3 > -38.4714 > 0.000109082 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250015-5291 $$$$ ZINC04250015 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4363 -1.5447 4.3386 C 0 0 0 0 0 0 -1.8378 -0.1579 4.0485 C 0 0 1 0 0 0 -2.6428 0.5737 4.1484 H 0 0 0 0 0 0 -0.7112 0.2206 5.0363 C 0 0 0 0 0 0 -0.1665 -0.6500 5.7138 O 0 0 0 0 0 0 -0.3861 1.5241 5.0827 N 0 0 0 0 0 0 0.5998 2.1858 5.8631 C 0 0 0 0 0 0 1.1220 1.6641 7.0718 C 0 0 0 0 0 0 2.0872 2.3876 7.7994 C 0 0 0 0 0 0 2.5339 3.6384 7.3326 C 0 0 0 0 0 0 2.0106 4.1684 6.1389 C 0 0 0 0 0 0 1.0446 3.4470 5.4109 C 0 0 0 0 0 0 2.5520 5.7025 5.5661 Cl 0 0 0 0 0 0 -1.3494 -0.1706 2.7042 O 0 0 0 0 0 0 -1.1585 0.9675 2.0140 C 0 0 0 0 0 0 -1.3512 2.1040 2.4510 O 0 0 0 0 0 0 -0.6319 0.7084 0.6059 C 0 0 0 0 0 0 -0.4464 1.9952 -0.2184 C 0 0 0 0 0 0 0.0743 1.7093 -1.6092 C 0 0 0 0 0 0 -0.6842 1.8947 -2.6465 N 0 0 0 0 0 0 1.9152 1.1132 -0.7974 H 0 0 0 0 0 0 -0.1529 1.5953 -3.9085 C 0 0 0 0 0 0 -0.7897 1.7415 -4.9513 O 0 0 0 0 0 0 1.2683 1.0648 -3.9862 C 0 0 0 0 0 0 1.8761 0.7345 -5.2171 C 0 0 0 0 0 0 3.1979 0.2456 -5.2416 C 0 0 0 0 0 0 3.9166 0.0851 -4.0397 C 0 0 0 0 0 0 3.3185 0.4121 -2.8068 C 0 0 0 0 0 0 1.9965 0.9006 -2.7847 C 0 0 0 0 0 0 1.3752 1.2281 -1.6407 N 0 0 0 0 0 0 -1.6908 -2.3312 4.2145 H 0 0 0 0 0 0 -2.8128 -1.6045 5.3603 H 0 0 0 0 0 0 -3.2652 -1.7620 3.6655 H 0 0 0 0 0 0 -0.8468 2.0851 4.3742 H 0 0 0 0 0 0 0.7924 0.7128 7.4635 H 0 0 0 0 0 0 2.4832 1.9811 8.7186 H 0 0 0 0 0 0 3.2743 4.1936 7.8900 H 0 0 0 0 0 0 0.6541 3.8714 4.4973 H 0 0 0 0 0 0 -1.3313 0.0445 0.0968 H 0 0 0 0 0 0 0.3102 0.1677 0.6907 H 0 0 0 0 0 0 -1.3983 2.5247 -0.2951 H 0 0 0 0 0 0 0.2383 2.6792 0.2852 H 0 0 0 0 0 0 1.3323 0.8548 -6.1433 H 0 0 0 0 0 0 3.6605 -0.0062 -6.1852 H 0 0 0 0 0 0 4.9295 -0.2898 -4.0653 H 0 0 0 0 0 0 3.8820 0.2839 -1.8943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250015 > 2_S_14_4_1_3 > -29.2827 > 6.70151e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250015-5292 $$$$ ZINC04250015 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.5859 -1.3364 4.3234 C 0 0 0 0 0 0 -1.9015 0.0103 4.0332 C 0 0 1 0 0 0 -2.6696 0.7852 4.0848 H 0 0 0 0 0 0 -0.8003 0.3524 5.0627 C 0 0 0 0 0 0 -0.3788 -0.5156 5.8261 O 0 0 0 0 0 0 -0.3639 1.6240 5.0539 N 0 0 0 0 0 0 0.6321 2.2494 5.8516 C 0 0 0 0 0 0 1.0550 1.7544 7.1094 C 0 0 0 0 0 0 2.0370 2.4415 7.8497 C 0 0 0 0 0 0 2.5994 3.6300 7.3467 C 0 0 0 0 0 0 2.1758 4.1342 6.1034 C 0 0 0 0 0 0 1.1938 3.4486 5.3622 C 0 0 0 0 0 0 2.8577 5.5937 5.4874 Cl 0 0 0 0 0 0 -1.3595 -0.0587 2.7112 O 0 0 0 0 0 0 -1.0983 1.0516 1.9975 C 0 0 0 0 0 0 -1.2617 2.2061 2.3989 O 0 0 0 0 0 0 -0.5472 0.7344 0.6155 C 0 0 0 0 0 0 -0.2584 1.9909 -0.2145 C 0 0 0 0 0 0 0.2933 1.6170 -1.5682 C 0 0 0 0 0 0 -0.5914 1.3898 -2.5284 N 0 0 0 0 0 0 -0.6156 0.5474 -5.5195 H 0 0 0 0 0 0 -0.1190 0.9998 -3.7185 C 0 0 0 0 0 0 -1.0294 0.7811 -4.7089 O 0 0 0 0 0 0 1.2592 0.8185 -3.9432 C 0 0 0 0 0 0 1.7990 0.4054 -5.1839 C 0 0 0 0 0 0 3.1912 0.2448 -5.3217 C 0 0 0 0 0 0 4.0398 0.4939 -4.2274 C 0 0 0 0 0 0 3.4931 0.9035 -2.9966 C 0 0 0 0 0 0 2.1052 1.0718 -2.8363 C 0 0 0 0 0 0 1.6071 1.4617 -1.6529 N 0 0 0 0 0 0 -1.8778 -2.1629 4.2509 H 0 0 0 0 0 0 -3.0117 -1.3528 5.3272 H 0 0 0 0 0 0 -3.3931 -1.5257 3.6164 H 0 0 0 0 0 0 -0.7392 2.1781 4.2915 H 0 0 0 0 0 0 0.6362 0.8518 7.5299 H 0 0 0 0 0 0 2.3569 2.0549 8.8064 H 0 0 0 0 0 0 3.3527 4.1572 7.9139 H 0 0 0 0 0 0 0.8820 3.8517 4.4095 H 0 0 0 0 0 0 -1.2627 0.1041 0.0875 H 0 0 0 0 0 0 0.3676 0.1527 0.7283 H 0 0 0 0 0 0 -1.1675 2.5796 -0.3473 H 0 0 0 0 0 0 0.4572 2.6348 0.2990 H 0 0 0 0 0 0 1.1678 0.2062 -6.0355 H 0 0 0 0 0 0 3.6122 -0.0711 -6.2677 H 0 0 0 0 0 0 5.1085 0.3710 -4.3304 H 0 0 0 0 0 0 4.1346 1.0970 -2.1510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250015 > 2_S_14_4_1_3 > -129.854 > 6.93861e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250015-5293 $$$$ ZINC04250031 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.6447 9.8220 -1.8611 C 0 0 0 0 0 0 4.3064 11.1556 -1.5526 C 0 0 0 0 0 0 4.5026 12.0813 -2.5998 C 0 0 0 0 0 0 5.1115 13.3241 -2.3491 C 0 0 0 0 0 0 5.5247 13.6507 -1.0462 C 0 0 0 0 0 0 5.3329 12.7350 0.0054 C 0 0 0 0 0 0 4.7307 11.4759 -0.2381 C 0 0 0 0 0 0 4.4959 10.5191 0.7873 N 0 0 0 0 0 0 5.0328 10.4061 2.0155 C 0 0 0 0 0 0 5.8683 11.1741 2.4856 O 0 0 0 0 0 0 4.5500 9.2221 2.8587 C 0 0 0 0 0 0 3.8477 8.2872 2.0398 O 0 0 0 0 0 0 3.3297 7.1910 2.6004 C 0 0 0 0 0 0 3.3955 6.8989 3.7926 O 0 0 0 0 0 0 2.6342 6.2951 1.5807 C 0 0 0 0 0 0 1.8190 5.1637 2.2312 C 0 0 0 0 0 0 1.1489 4.2964 1.1910 C 0 0 0 0 0 0 1.9767 3.2648 0.7457 N 0 0 0 0 0 0 2.8970 3.1471 1.1333 H 0 0 0 0 0 0 1.6000 2.3909 -0.1984 C 0 0 0 0 0 0 2.3392 1.4898 -0.5888 O 0 0 0 0 0 0 0.2161 2.5945 -0.7473 C 0 0 0 0 0 0 -0.3140 1.7467 -1.7424 C 0 0 0 0 0 0 -1.6157 1.9680 -2.2326 C 0 0 0 0 0 0 -2.3852 3.0348 -1.7286 C 0 0 0 0 0 0 -1.8570 3.8824 -0.7349 C 0 0 0 0 0 0 -0.5552 3.6707 -0.2367 C 0 0 0 0 0 0 -0.0499 4.5319 0.7536 N 0 0 0 0 0 0 5.3449 14.4464 -3.6373 Cl 0 0 0 0 0 0 2.7042 9.7266 -1.3177 H 0 0 0 0 0 0 3.4255 9.7234 -2.9248 H 0 0 0 0 0 0 4.2988 8.9959 -1.5802 H 0 0 0 0 0 0 4.1876 11.8467 -3.6060 H 0 0 0 0 0 0 5.9874 14.6069 -0.8515 H 0 0 0 0 0 0 5.6520 13.0290 0.9937 H 0 0 0 0 0 0 3.8763 9.7595 0.5518 H 0 0 0 0 0 0 3.9046 9.5998 3.6539 H 0 0 0 0 0 0 5.4128 8.7455 3.3280 H 0 0 0 0 0 0 3.3936 5.8804 0.9177 H 0 0 0 0 0 0 1.9794 6.9141 0.9664 H 0 0 0 0 0 0 1.0550 5.5787 2.8911 H 0 0 0 0 0 0 2.4613 4.5494 2.8646 H 0 0 0 0 0 0 0.2780 0.9279 -2.1272 H 0 0 0 0 0 0 -2.0235 1.3189 -2.9942 H 0 0 0 0 0 0 -3.3840 3.2036 -2.1039 H 0 0 0 0 0 0 -2.4557 4.6974 -0.3541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04250031 > -42.7977 > 0.000119183 > 1 > ZINC04250031-5294 $$$$ ZINC04250031 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.6719 8.8810 -1.4513 C 0 0 0 0 0 0 4.4689 10.1767 -1.4048 C 0 0 0 0 0 0 4.9454 10.7292 -2.6128 C 0 0 0 0 0 0 5.6872 11.9241 -2.6073 C 0 0 0 0 0 0 5.9557 12.5755 -1.3913 C 0 0 0 0 0 0 5.4854 12.0334 -0.1805 C 0 0 0 0 0 0 4.7420 10.8273 -0.1743 C 0 0 0 0 0 0 4.2305 10.2318 1.0107 N 0 0 0 0 0 0 4.4360 10.5141 2.3107 C 0 0 0 0 0 0 5.1578 11.4161 2.7281 O 0 0 0 0 0 0 3.7076 9.6127 3.3149 C 0 0 0 0 0 0 2.9021 8.6718 2.6105 O 0 0 0 0 0 0 2.3035 7.6733 3.2614 C 0 0 0 0 0 0 2.3488 7.4658 4.4706 O 0 0 0 0 0 0 1.5363 6.7616 2.3149 C 0 0 0 0 0 0 2.4862 6.0098 1.3655 C 0 0 0 0 0 0 1.7524 5.3891 0.2006 C 0 0 0 0 0 0 1.9430 5.8437 -1.0005 N 0 0 0 0 0 0 0.7783 4.0611 1.5028 H 0 0 0 0 0 0 1.2210 5.2516 -2.0456 C 0 0 0 0 0 0 1.3349 5.6097 -3.2172 O 0 0 0 0 0 0 0.2570 4.1268 -1.7103 C 0 0 0 0 0 0 -0.5106 3.4805 -2.7036 C 0 0 0 0 0 0 -1.3934 2.4413 -2.3465 C 0 0 0 0 0 0 -1.5130 2.0443 -0.9994 C 0 0 0 0 0 0 -0.7513 2.6832 -0.0014 C 0 0 0 0 0 0 0.1310 3.7222 -0.3604 C 0 0 0 0 0 0 0.8815 4.3672 0.5472 N 0 0 0 0 0 0 6.2638 12.5896 -4.0900 Cl 0 0 0 0 0 0 2.6829 9.0153 -1.0123 H 0 0 0 0 0 0 3.5303 8.5333 -2.4753 H 0 0 0 0 0 0 4.1909 8.0920 -0.9066 H 0 0 0 0 0 0 4.7458 10.2401 -3.5549 H 0 0 0 0 0 0 6.5227 13.4946 -1.3866 H 0 0 0 0 0 0 5.7076 12.5699 0.7288 H 0 0 0 0 0 0 3.6207 9.4398 0.8734 H 0 0 0 0 0 0 3.0885 10.2266 3.9711 H 0 0 0 0 0 0 4.4516 9.1057 3.9324 H 0 0 0 0 0 0 0.8469 7.3827 1.7417 H 0 0 0 0 0 0 0.9305 6.0656 2.8946 H 0 0 0 0 0 0 3.0222 5.2315 1.9105 H 0 0 0 0 0 0 3.2545 6.6791 0.9744 H 0 0 0 0 0 0 -0.4253 3.7782 -3.7391 H 0 0 0 0 0 0 -1.9797 1.9481 -3.1088 H 0 0 0 0 0 0 -2.1914 1.2469 -0.7325 H 0 0 0 0 0 0 -0.8540 2.3674 1.0265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04250031 > -35.8164 > 5.51413e-05 > 1 > ZINC04250031-5295 $$$$ ZINC04250031 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.1481 9.0854 -0.3456 C 0 0 0 0 0 0 2.9085 10.3966 -0.4741 C 0 0 0 0 0 0 2.2142 11.6123 -0.2964 C 0 0 0 0 0 0 2.8880 12.8418 -0.4099 C 0 0 0 0 0 0 4.2631 12.8625 -0.6997 C 0 0 0 0 0 0 4.9653 11.6558 -0.8787 C 0 0 0 0 0 0 4.2941 10.4127 -0.7745 C 0 0 0 0 0 0 4.9485 9.1611 -0.9295 N 0 0 0 0 0 0 6.1502 8.8500 -1.4491 C 0 0 0 0 0 0 6.9559 9.6670 -1.8878 O 0 0 0 0 0 0 6.4971 7.3572 -1.4897 C 0 0 0 0 0 0 5.4051 6.5998 -0.9742 O 0 0 0 0 0 0 5.4289 5.2658 -1.0259 C 0 0 0 0 0 0 6.3377 4.5794 -1.4848 O 0 0 0 0 0 0 4.1699 4.6525 -0.4398 C 0 0 0 0 0 0 2.9382 4.9733 -1.2961 C 0 0 0 0 0 0 1.6713 4.7753 -0.5022 C 0 0 0 0 0 0 1.1226 3.5711 -0.5393 N 0 0 0 0 0 0 -1.2845 2.0633 0.7268 H 0 0 0 0 0 0 0.0291 3.3707 0.2062 C 0 0 0 0 0 0 -0.5400 2.1335 0.1577 O 0 0 0 0 0 0 -0.5105 4.3914 1.0125 C 0 0 0 0 0 0 -1.6636 4.2223 1.8143 C 0 0 0 0 0 0 -2.1346 5.2946 2.5961 C 0 0 0 0 0 0 -1.4583 6.5281 2.5789 C 0 0 0 0 0 0 -0.3122 6.6876 1.7771 C 0 0 0 0 0 0 0.1744 5.6301 0.9858 C 0 0 0 0 0 0 1.2689 5.8078 0.2279 N 0 0 0 0 0 0 2.0282 14.3202 -0.1890 Cl 0 0 0 0 0 0 2.5495 8.4838 0.4706 H 0 0 0 0 0 0 1.0902 9.2539 -0.1435 H 0 0 0 0 0 0 2.2171 8.5074 -1.2676 H 0 0 0 0 0 0 1.1577 11.6126 -0.0720 H 0 0 0 0 0 0 4.7821 13.8059 -0.7828 H 0 0 0 0 0 0 6.0223 11.7136 -1.0888 H 0 0 0 0 0 0 4.4162 8.3490 -0.6544 H 0 0 0 0 0 0 7.3968 7.1797 -0.8983 H 0 0 0 0 0 0 6.7130 7.0754 -2.5221 H 0 0 0 0 0 0 4.0382 5.0708 0.5581 H 0 0 0 0 0 0 4.2842 3.5752 -0.3200 H 0 0 0 0 0 0 2.9210 4.3328 -2.1791 H 0 0 0 0 0 0 2.9564 6.0001 -1.6638 H 0 0 0 0 0 0 -2.1980 3.2857 1.8437 H 0 0 0 0 0 0 -3.0163 5.1729 3.2124 H 0 0 0 0 0 0 -1.8179 7.3512 3.1801 H 0 0 0 0 0 0 0.2113 7.6300 1.7620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04250031 > -135.684 > 7.86508e-05 > 1 > ZINC04250031-5296 $$$$ ZINC04250047 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.5402 15.4628 -0.3708 C 0 0 0 0 0 0 3.9010 14.0155 -0.1036 C 0 0 0 0 0 0 2.9242 13.0041 -0.2002 C 0 0 0 0 0 0 3.2694 11.6618 0.0497 C 0 0 0 0 0 0 4.5902 11.3132 0.4055 C 0 0 0 0 0 0 5.5693 12.3339 0.4919 C 0 0 0 0 0 0 5.2245 13.6758 0.2410 C 0 0 0 0 0 0 6.1698 14.6418 0.3267 F 0 0 0 0 0 0 4.8583 9.9336 0.6277 N 0 0 0 0 0 0 5.9127 9.3399 1.2162 C 0 0 0 0 0 0 6.8719 9.9405 1.6929 O 0 0 0 0 0 0 5.8822 7.8100 1.2889 C 0 0 0 0 0 0 4.5901 7.3214 0.9292 O 0 0 0 0 0 0 4.3729 6.0028 0.9221 C 0 0 0 0 0 0 5.2033 5.1408 1.2025 O 0 0 0 0 0 0 2.9398 5.6547 0.5328 C 0 0 0 0 0 0 2.7298 4.1481 0.2985 C 0 0 0 0 0 0 1.2998 3.8379 -0.0788 C 0 0 0 0 0 0 0.4725 3.7101 1.0380 N 0 0 0 0 0 0 0.8516 3.7986 1.9650 H 0 0 0 0 0 0 -0.8416 3.4638 0.9410 C 0 0 0 0 0 0 -1.5630 3.3597 1.9307 O 0 0 0 0 0 0 -1.3686 3.3295 -0.4598 C 0 0 0 0 0 0 -2.7311 3.0650 -0.7122 C 0 0 0 0 0 0 -3.1887 2.9450 -2.0389 C 0 0 0 0 0 0 -2.2857 3.0893 -3.1102 C 0 0 0 0 0 0 -0.9247 3.3537 -2.8595 C 0 0 0 0 0 0 -0.4551 3.4759 -1.5358 C 0 0 0 0 0 0 0.9076 3.7418 -1.3119 N 0 0 0 0 0 0 4.1228 15.8459 -1.2091 H 0 0 0 0 0 0 2.4824 15.5780 -0.6074 H 0 0 0 0 0 0 3.7634 16.0728 0.5050 H 0 0 0 0 0 0 1.9070 13.2525 -0.4664 H 0 0 0 0 0 0 2.5037 10.9037 -0.0304 H 0 0 0 0 0 0 6.5968 12.1195 0.7416 H 0 0 0 0 0 0 4.1388 9.2834 0.3498 H 0 0 0 0 0 0 6.1391 7.4994 2.3035 H 0 0 0 0 0 0 6.6449 7.4133 0.6163 H 0 0 0 0 0 0 2.6837 6.2069 -0.3720 H 0 0 0 0 0 0 2.2766 6.0111 1.3210 H 0 0 0 0 0 0 3.0033 3.5834 1.1914 H 0 0 0 0 0 0 3.3901 3.7931 -0.4949 H 0 0 0 0 0 0 -3.4224 2.9538 0.1116 H 0 0 0 0 0 0 -4.2319 2.7416 -2.2338 H 0 0 0 0 0 0 -2.6367 2.9962 -4.1276 H 0 0 0 0 0 0 -0.2397 3.4619 -3.6882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC04250047 > -36.7953 > 7.36199e-05 > 1 > ZINC04250047-5297 $$$$ ZINC04250047 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.3465 15.1269 -2.2018 C 0 0 0 0 0 0 4.4362 13.8234 -1.4343 C 0 0 0 0 0 0 3.9774 12.6209 -2.0086 C 0 0 0 0 0 0 4.0651 11.4146 -1.2874 C 0 0 0 0 0 0 4.6171 11.3916 0.0116 C 0 0 0 0 0 0 5.0690 12.6055 0.5861 C 0 0 0 0 0 0 4.9802 13.8119 -0.1344 C 0 0 0 0 0 0 5.4150 14.9654 0.4265 F 0 0 0 0 0 0 4.6566 10.1332 0.6747 N 0 0 0 0 0 0 5.3168 9.7567 1.7851 C 0 0 0 0 0 0 6.0492 10.4918 2.4421 O 0 0 0 0 0 0 5.1399 8.2992 2.2223 C 0 0 0 0 0 0 4.0817 7.6870 1.4865 O 0 0 0 0 0 0 3.7950 6.4003 1.7062 C 0 0 0 0 0 0 4.3714 5.6675 2.5078 O 0 0 0 0 0 0 2.6254 5.9142 0.8563 C 0 0 0 0 0 0 2.6065 4.3863 0.6795 C 0 0 0 0 0 0 1.4266 3.9392 -0.1516 C 0 0 0 0 0 0 1.5784 3.6519 -1.4086 N 0 0 0 0 0 0 0.1789 4.1384 1.5223 H 0 0 0 0 0 0 0.4417 3.2681 -2.1336 C 0 0 0 0 0 0 0.4818 2.9709 -3.3270 O 0 0 0 0 0 0 -0.8946 3.2255 -1.4123 C 0 0 0 0 0 0 -2.0873 2.8553 -2.0710 C 0 0 0 0 0 0 -3.3050 2.8288 -1.3615 C 0 0 0 0 0 0 -3.3365 3.1708 0.0055 C 0 0 0 0 0 0 -2.1515 3.5414 0.6712 C 0 0 0 0 0 0 -0.9350 3.5677 -0.0404 C 0 0 0 0 0 0 0.2250 3.9130 0.5405 N 0 0 0 0 0 0 5.3389 15.5643 -2.3153 H 0 0 0 0 0 0 3.9209 14.9821 -3.1947 H 0 0 0 0 0 0 3.7216 15.8383 -1.6611 H 0 0 0 0 0 0 3.5566 12.6177 -3.0037 H 0 0 0 0 0 0 3.7075 10.5051 -1.7484 H 0 0 0 0 0 0 5.4832 12.6471 1.5814 H 0 0 0 0 0 0 4.1355 9.3820 0.2478 H 0 0 0 0 0 0 4.9249 8.2738 3.2923 H 0 0 0 0 0 0 6.0803 7.7693 2.0590 H 0 0 0 0 0 0 2.6794 6.3937 -0.1215 H 0 0 0 0 0 0 1.7019 6.2537 1.3246 H 0 0 0 0 0 0 2.5782 3.8840 1.6478 H 0 0 0 0 0 0 3.5296 4.0578 0.1979 H 0 0 0 0 0 0 -2.0722 2.5906 -3.1188 H 0 0 0 0 0 0 -4.2163 2.5444 -1.8682 H 0 0 0 0 0 0 -4.2729 3.1475 0.5438 H 0 0 0 0 0 0 -2.1913 3.8001 1.7191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC04250047 > -27.3205 > 7.89921e-05 > 1 > ZINC04250047-5298 $$$$ ZINC04250047 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.4717 15.3935 0.0356 C 0 0 0 0 0 0 3.8753 13.9337 0.0828 C 0 0 0 0 0 0 2.9192 12.9190 -0.1236 C 0 0 0 0 0 0 3.3041 11.5652 -0.0773 C 0 0 0 0 0 0 4.6473 11.2073 0.1686 C 0 0 0 0 0 0 5.6017 12.2323 0.3839 C 0 0 0 0 0 0 5.2167 13.5859 0.3385 C 0 0 0 0 0 0 6.1386 14.5561 0.5460 F 0 0 0 0 0 0 4.9484 9.8174 0.2115 N 0 0 0 0 0 0 6.1353 9.1843 0.1805 C 0 0 0 0 0 0 7.2229 9.7492 0.0985 O 0 0 0 0 0 0 6.0937 7.6542 0.2447 C 0 0 0 0 0 0 4.7484 7.1907 0.1354 O 0 0 0 0 0 0 4.5057 5.8764 0.1833 C 0 0 0 0 0 0 5.3581 5.0006 0.3229 O 0 0 0 0 0 0 3.0237 5.5615 0.0418 C 0 0 0 0 0 0 2.7164 4.0647 0.1659 C 0 0 0 0 0 0 1.2352 3.8161 0.0195 C 0 0 0 0 0 0 0.5061 3.9069 1.1228 N 0 0 0 0 0 0 -2.4433 3.5192 1.9982 H 0 0 0 0 0 0 -0.8168 3.7445 1.0000 C 0 0 0 0 0 0 -1.5617 3.8131 2.1390 O 0 0 0 0 0 0 -1.4193 3.5107 -0.2509 C 0 0 0 0 0 0 -2.8133 3.3437 -0.4246 C 0 0 0 0 0 0 -3.3346 3.1161 -1.7128 C 0 0 0 0 0 0 -2.4700 3.0582 -2.8214 C 0 0 0 0 0 0 -1.0848 3.2305 -2.6387 C 0 0 0 0 0 0 -0.5417 3.4575 -1.3606 C 0 0 0 0 0 0 0.7815 3.6233 -1.2113 N 0 0 0 0 0 0 4.0437 15.9160 -0.7318 H 0 0 0 0 0 0 2.4114 15.5120 -0.1877 H 0 0 0 0 0 0 3.6756 15.8701 0.9948 H 0 0 0 0 0 0 1.8873 13.1734 -0.3177 H 0 0 0 0 0 0 2.5541 10.8042 -0.2384 H 0 0 0 0 0 0 6.6371 12.0133 0.5933 H 0 0 0 0 0 0 4.1625 9.1843 0.2251 H 0 0 0 0 0 0 6.5364 7.3315 1.1888 H 0 0 0 0 0 0 6.7041 7.2498 -0.5650 H 0 0 0 0 0 0 2.6781 5.9246 -0.9258 H 0 0 0 0 0 0 2.4726 6.1093 0.8060 H 0 0 0 0 0 0 3.0514 3.6833 1.1318 H 0 0 0 0 0 0 3.2542 3.4974 -0.5953 H 0 0 0 0 0 0 -3.4950 3.3926 0.4099 H 0 0 0 0 0 0 -4.4001 2.9873 -1.8544 H 0 0 0 0 0 0 -2.8677 2.8838 -3.8110 H 0 0 0 0 0 0 -0.4131 3.1891 -3.4821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC04250047 > -128.202 > 0.000118261 > 1 > ZINC04250047-5299 $$$$ ZINC04250208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.5092 8.5375 -2.2220 C 0 0 0 0 0 0 5.1589 8.0088 -0.8214 C 0 0 1 0 0 0 6.0013 7.4369 -0.4321 H 0 0 0 0 0 0 4.8309 9.1660 0.1525 C 0 0 0 0 0 0 3.6519 9.4714 0.3459 O 0 0 0 0 0 0 5.9638 9.9034 0.7953 C 0 0 0 0 0 0 7.3225 9.5732 0.5713 C 0 0 0 0 0 0 8.3532 10.2991 1.2014 C 0 0 0 0 0 0 8.0531 11.3741 2.0735 C 0 0 0 0 0 0 6.7013 11.6991 2.2960 C 0 0 0 0 0 0 5.6694 10.9759 1.6676 C 0 0 0 0 0 0 8.9919 12.1399 2.7321 O 0 0 0 0 0 0 10.3235 11.9087 2.5774 C 0 0 0 0 0 0 10.6674 10.6647 2.9950 F 0 0 0 0 0 0 10.7125 12.0703 1.2879 F 0 0 0 0 0 0 4.0460 7.1249 -0.9644 O 0 0 0 0 0 0 3.7476 6.2574 0.0156 C 0 0 0 0 0 0 4.4163 6.0751 1.0325 O 0 0 0 0 0 0 2.4755 5.4683 -0.2760 C 0 0 0 0 0 0 2.0110 4.6159 0.9197 C 0 0 0 0 0 0 0.7526 3.8370 0.6108 C 0 0 0 0 0 0 0.9865 2.7888 -0.2811 N 0 0 0 0 0 0 1.9140 2.6139 -0.6263 H 0 0 0 0 0 0 0.0136 1.9743 -0.7130 C 0 0 0 0 0 0 0.2304 1.0562 -1.5015 O 0 0 0 0 0 0 -1.3563 2.2636 -0.1676 C 0 0 0 0 0 0 -2.4746 1.4853 -0.5332 C 0 0 0 0 0 0 -3.7435 1.7866 -0.0012 C 0 0 0 0 0 0 -3.8932 2.8638 0.8940 C 0 0 0 0 0 0 -2.7770 3.6418 1.2598 C 0 0 0 0 0 0 -1.5020 3.3496 0.7340 C 0 0 0 0 0 0 -0.4040 4.1420 1.1139 N 0 0 0 0 0 0 4.6685 9.0799 -2.6568 H 0 0 0 0 0 0 6.3623 9.2156 -2.1951 H 0 0 0 0 0 0 5.7596 7.7178 -2.8951 H 0 0 0 0 0 0 7.6108 8.7648 -0.0823 H 0 0 0 0 0 0 9.3737 10.0101 0.9996 H 0 0 0 0 0 0 6.4531 12.5149 2.9591 H 0 0 0 0 0 0 4.6421 11.2525 1.8630 H 0 0 0 0 0 0 10.8751 12.6263 3.1829 H 0 0 0 0 0 0 2.6579 4.8412 -1.1483 H 0 0 0 0 0 0 1.6918 6.1751 -0.5515 H 0 0 0 0 0 0 1.8285 5.2561 1.7849 H 0 0 0 0 0 0 2.7963 3.9208 1.2209 H 0 0 0 0 0 0 -2.3573 0.6589 -1.2203 H 0 0 0 0 0 0 -4.6011 1.1913 -0.2800 H 0 0 0 0 0 0 -4.8662 3.0950 1.3021 H 0 0 0 0 0 0 -2.9016 4.4664 1.9472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 32 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 M END > ZINC04250208 > 2_S_16_4_1_3 > -20.1115 > 0.000119671 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04250208-5300 $$$$ ZINC04250208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.2799 8.6641 -2.3155 C 0 0 0 0 0 0 5.0622 8.0158 -0.9385 C 0 0 1 0 0 0 5.9625 7.4727 -0.6505 H 0 0 0 0 0 0 4.7349 9.0765 0.1402 C 0 0 0 0 0 0 3.5570 9.2784 0.4469 O 0 0 0 0 0 0 5.8622 9.8544 0.7440 C 0 0 0 0 0 0 7.2197 9.6243 0.4128 C 0 0 0 0 0 0 8.2454 10.3837 1.0106 C 0 0 0 0 0 0 7.9417 11.3926 1.9573 C 0 0 0 0 0 0 6.5915 11.6171 2.2872 C 0 0 0 0 0 0 5.5644 10.8602 1.6914 C 0 0 0 0 0 0 8.8754 12.1847 2.5917 O 0 0 0 0 0 0 10.2043 12.0499 2.3345 C 0 0 0 0 0 0 10.6543 10.8123 2.6598 F 0 0 0 0 0 0 10.4895 12.3010 1.0321 F 0 0 0 0 0 0 3.9958 7.0759 -1.0730 O 0 0 0 0 0 0 3.8259 6.1180 -0.1475 C 0 0 0 0 0 0 4.5725 5.9147 0.8098 O 0 0 0 0 0 0 2.5702 5.2892 -0.3989 C 0 0 0 0 0 0 2.4030 4.1248 0.5938 C 0 0 0 0 0 0 1.1259 3.3530 0.3507 C 0 0 0 0 0 0 1.1643 2.1431 -0.1188 N 0 0 0 0 0 0 0.0147 5.0012 1.0165 H 0 0 0 0 0 0 -0.0550 1.4877 -0.3396 C 0 0 0 0 0 0 -0.1247 0.3396 -0.7770 O 0 0 0 0 0 0 -1.3420 2.2322 -0.0280 C 0 0 0 0 0 0 -2.6111 1.6460 -0.2271 C 0 0 0 0 0 0 -3.7791 2.3744 0.0762 C 0 0 0 0 0 0 -3.6849 3.6881 0.5783 C 0 0 0 0 0 0 -2.4231 4.2812 0.7802 C 0 0 0 0 0 0 -1.2565 3.5510 0.4761 C 0 0 0 0 0 0 -0.0279 4.0637 0.6474 N 0 0 0 0 0 0 4.3807 9.1827 -2.6506 H 0 0 0 0 0 0 6.0932 9.3896 -2.2955 H 0 0 0 0 0 0 5.5272 7.9110 -3.0635 H 0 0 0 0 0 0 7.5107 8.8685 -0.3000 H 0 0 0 0 0 0 9.2652 10.1715 0.7261 H 0 0 0 0 0 0 6.3410 12.3811 3.0088 H 0 0 0 0 0 0 4.5385 11.0590 1.9701 H 0 0 0 0 0 0 10.7518 12.7715 2.9391 H 0 0 0 0 0 0 2.6106 4.9016 -1.4173 H 0 0 0 0 0 0 1.7131 5.9600 -0.3505 H 0 0 0 0 0 0 2.4073 4.4918 1.6213 H 0 0 0 0 0 0 3.2544 3.4462 0.5132 H 0 0 0 0 0 0 -2.6922 0.6391 -0.6114 H 0 0 0 0 0 0 -4.7491 1.9230 -0.0769 H 0 0 0 0 0 0 -4.5838 4.2411 0.8092 H 0 0 0 0 0 0 -2.3663 5.2886 1.1658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 32 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 M END > ZINC04250208 > 2_S_16_4_1_3 > -10.9486 > 8.64912e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04250208-5301 $$$$ ZINC04250208 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.6268 10.2471 -0.8159 C 0 0 0 0 0 0 4.1520 8.9403 -0.1995 C 0 0 1 0 0 0 4.9347 8.5313 -0.8386 H 0 0 0 0 0 0 4.7195 9.1755 1.2206 C 0 0 0 0 0 0 3.9969 8.9695 2.1982 O 0 0 0 0 0 0 6.1186 9.6907 1.3555 C 0 0 0 0 0 0 6.9470 9.9697 0.2415 C 0 0 0 0 0 0 8.2576 10.4551 0.4223 C 0 0 0 0 0 0 8.7758 10.6741 1.7223 C 0 0 0 0 0 0 7.9505 10.3947 2.8283 C 0 0 0 0 0 0 6.6404 9.9100 2.6507 C 0 0 0 0 0 0 10.0420 11.1465 1.9965 O 0 0 0 0 0 0 10.9112 11.4529 0.9961 C 0 0 0 0 0 0 11.2013 10.3685 0.2346 F 0 0 0 0 0 0 10.4304 12.4414 0.2010 F 0 0 0 0 0 0 3.0668 8.0128 -0.1741 O 0 0 0 0 0 0 3.3098 6.6990 -0.0300 C 0 0 0 0 0 0 4.4287 6.1869 0.0196 O 0 0 0 0 0 0 2.0295 5.8797 0.0440 C 0 0 0 0 0 0 2.2915 4.3762 0.1916 C 0 0 0 0 0 0 0.9916 3.6100 0.2214 C 0 0 0 0 0 0 0.4285 3.4369 1.4087 N 0 0 0 0 0 0 -2.1357 2.1537 2.6075 H 0 0 0 0 0 0 -0.7527 2.8092 1.4439 C 0 0 0 0 0 0 -1.3225 2.6202 2.6674 O 0 0 0 0 0 0 -1.3871 2.3626 0.2687 C 0 0 0 0 0 0 -2.6353 1.6968 0.2614 C 0 0 0 0 0 0 -3.2013 1.2860 -0.9609 C 0 0 0 0 0 0 -2.5259 1.5392 -2.1689 C 0 0 0 0 0 0 -1.2848 2.2032 -2.1513 C 0 0 0 0 0 0 -0.6996 2.6215 -0.9417 C 0 0 0 0 0 0 0.4837 3.2538 -0.9510 N 0 0 0 0 0 0 2.8107 10.6594 -0.2209 H 0 0 0 0 0 0 4.4076 11.0052 -0.8785 H 0 0 0 0 0 0 3.2496 10.0761 -1.8240 H 0 0 0 0 0 0 6.6057 9.8227 -0.7714 H 0 0 0 0 0 0 8.8512 10.6528 -0.4576 H 0 0 0 0 0 0 8.3288 10.5539 3.8276 H 0 0 0 0 0 0 6.0350 9.7045 3.5232 H 0 0 0 0 0 0 11.8417 11.8060 1.4383 H 0 0 0 0 0 0 1.4458 6.0618 -0.8580 H 0 0 0 0 0 0 1.4349 6.2321 0.8869 H 0 0 0 0 0 0 2.8502 4.1750 1.1071 H 0 0 0 0 0 0 2.9044 4.0098 -0.6332 H 0 0 0 0 0 0 -3.1714 1.4937 1.1751 H 0 0 0 0 0 0 -4.1558 0.7757 -0.9748 H 0 0 0 0 0 0 -2.9581 1.2250 -3.1082 H 0 0 0 0 0 0 -0.7580 2.4022 -3.0715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 32 2 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 M END > ZINC04250208 > 2_S_16_4_1_3 > -110.74 > 9.0097e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04250208-5302 $$$$ ZINC04250297 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1231 -1.8829 4.4229 C 0 0 0 0 0 0 -1.3414 -0.3742 4.2034 C 0 0 1 0 0 0 -2.4124 -0.1703 4.1377 H 0 0 0 0 0 0 -0.8271 0.4460 5.4002 C 0 0 0 0 0 0 -1.1635 0.1298 6.5393 O 0 0 0 0 0 0 -0.0264 1.4837 5.1086 N 0 0 0 0 0 0 0.6040 2.4389 5.9475 C 0 0 0 0 0 0 0.4986 2.4732 7.3596 C 0 0 0 0 0 0 1.1707 3.4709 8.0935 C 0 0 0 0 0 0 1.9493 4.4377 7.4283 C 0 0 0 0 0 0 2.0558 4.4067 6.0246 C 0 0 0 0 0 0 1.3852 3.4110 5.2903 C 0 0 0 0 0 0 1.4869 3.3828 3.9384 F 0 0 0 0 0 0 -0.6664 0.0448 3.0117 O 0 0 0 0 0 0 -1.2686 -0.0377 1.8164 C 0 0 0 0 0 0 -2.4104 -0.4463 1.6137 O 0 0 0 0 0 0 -0.3725 0.4612 0.6871 C 0 0 0 0 0 0 -0.9746 0.2208 -0.7093 C 0 0 0 0 0 0 -0.0685 0.7254 -1.8088 C 0 0 0 0 0 0 -0.1168 2.1144 -1.9381 N 0 0 0 0 0 0 -0.7235 2.6592 -1.3503 H 0 0 0 0 0 0 0.6208 2.7842 -2.8350 C 0 0 0 0 0 0 0.5727 4.0081 -2.9391 O 0 0 0 0 0 0 1.5090 1.9348 -3.6995 C 0 0 0 0 0 0 2.3381 2.5047 -4.6883 C 0 0 0 0 0 0 3.1573 1.6765 -5.4801 C 0 0 0 0 0 0 3.1469 0.2818 -5.2832 C 0 0 0 0 0 0 2.3194 -0.2886 -4.2959 C 0 0 0 0 0 0 1.4952 0.5303 -3.4974 C 0 0 0 0 0 0 0.6792 -0.0633 -2.5177 N 0 0 0 0 0 0 -1.5278 -2.4642 3.5945 H 0 0 0 0 0 0 -0.0632 -2.1210 4.5157 H 0 0 0 0 0 0 -1.6207 -2.2244 5.3316 H 0 0 0 0 0 0 0.1668 1.5927 4.1229 H 0 0 0 0 0 0 -0.0881 1.7496 7.9046 H 0 0 0 0 0 0 1.0869 3.4920 9.1709 H 0 0 0 0 0 0 2.4636 5.2017 7.9936 H 0 0 0 0 0 0 2.6506 5.1448 5.5073 H 0 0 0 0 0 0 0.5907 -0.0442 0.7650 H 0 0 0 0 0 0 -0.1862 1.5236 0.8441 H 0 0 0 0 0 0 -1.1573 -0.8445 -0.8616 H 0 0 0 0 0 0 -1.9481 0.7070 -0.7925 H 0 0 0 0 0 0 2.3442 3.5754 -4.8379 H 0 0 0 0 0 0 3.7927 2.1115 -6.2382 H 0 0 0 0 0 0 3.7749 -0.3534 -5.8908 H 0 0 0 0 0 0 2.3182 -1.3597 -4.1525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250297 > 2_S_14_4_1_3 > -43.3909 > 6.66077e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250297-5303 $$$$ ZINC04250297 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.4923 -1.4762 4.3998 C 0 0 0 0 0 0 -1.8864 -0.0978 4.0842 C 0 0 1 0 0 0 -2.6891 0.6383 4.1682 H 0 0 0 0 0 0 -0.7627 0.2998 5.0682 C 0 0 0 0 0 0 -0.3087 -0.5316 5.8537 O 0 0 0 0 0 0 -0.3365 1.5713 5.0009 N 0 0 0 0 0 0 0.6884 2.2153 5.7409 C 0 0 0 0 0 0 1.1140 1.8016 7.0264 C 0 0 0 0 0 0 2.1258 2.5143 7.6999 C 0 0 0 0 0 0 2.7128 3.6459 7.1013 C 0 0 0 0 0 0 2.2840 4.0667 5.8277 C 0 0 0 0 0 0 1.2740 3.3553 5.1532 C 0 0 0 0 0 0 0.8662 3.7646 3.9277 F 0 0 0 0 0 0 -1.3877 -0.1452 2.7445 O 0 0 0 0 0 0 -1.2562 0.9718 2.0092 C 0 0 0 0 0 0 -1.5141 2.1103 2.4015 O 0 0 0 0 0 0 -0.6981 0.6905 0.6178 C 0 0 0 0 0 0 -0.6349 1.9446 -0.2725 C 0 0 0 0 0 0 -0.0485 1.6431 -1.6329 C 0 0 0 0 0 0 -0.8023 1.6391 -2.6900 N 0 0 0 0 0 0 1.8391 1.3894 -0.7558 H 0 0 0 0 0 0 -0.2036 1.3331 -3.9199 C 0 0 0 0 0 0 -0.8305 1.3086 -4.9785 O 0 0 0 0 0 0 1.2817 1.0151 -3.9408 C 0 0 0 0 0 0 1.9596 0.6915 -5.1363 C 0 0 0 0 0 0 3.3392 0.4036 -5.1084 C 0 0 0 0 0 0 4.0459 0.4379 -3.8893 C 0 0 0 0 0 0 3.3780 0.7598 -2.6914 C 0 0 0 0 0 0 1.9984 1.0470 -2.7217 C 0 0 0 0 0 0 1.3093 1.3594 -1.6129 N 0 0 0 0 0 0 -3.3117 -1.7083 3.7200 H 0 0 0 0 0 0 -1.7467 -2.2667 4.3067 H 0 0 0 0 0 0 -2.8846 -1.5095 5.4168 H 0 0 0 0 0 0 -0.7184 2.1147 4.2322 H 0 0 0 0 0 0 0.6728 0.9453 7.5148 H 0 0 0 0 0 0 2.4484 2.1914 8.6797 H 0 0 0 0 0 0 3.4879 4.1922 7.6195 H 0 0 0 0 0 0 2.7262 4.9358 5.3641 H 0 0 0 0 0 0 -1.3236 -0.0660 0.1429 H 0 0 0 0 0 0 0.2928 0.2527 0.7337 H 0 0 0 0 0 0 -1.6371 2.3592 -0.3978 H 0 0 0 0 0 0 -0.0438 2.7273 0.2058 H 0 0 0 0 0 0 1.4254 0.6633 -6.0754 H 0 0 0 0 0 0 3.8554 0.1564 -6.0251 H 0 0 0 0 0 0 5.1032 0.2165 -3.8746 H 0 0 0 0 0 0 3.9327 0.7822 -1.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250297 > 2_S_14_4_1_3 > -35.9056 > 9.35505e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250297-5304 $$$$ ZINC04250297 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6489 -1.2415 4.3126 C 0 0 0 0 0 0 -1.9443 0.0939 4.0178 C 0 0 1 0 0 0 -2.7018 0.8794 4.0672 H 0 0 0 0 0 0 -0.8385 0.4251 5.0455 C 0 0 0 0 0 0 -0.4589 -0.4366 5.8377 O 0 0 0 0 0 0 -0.3512 1.6761 5.0094 N 0 0 0 0 0 0 0.6646 2.2808 5.7959 C 0 0 0 0 0 0 1.1237 1.7744 7.0366 C 0 0 0 0 0 0 2.1293 2.4556 7.7509 C 0 0 0 0 0 0 2.6783 3.6469 7.2390 C 0 0 0 0 0 0 2.2167 4.1597 6.0116 C 0 0 0 0 0 0 1.2126 3.4803 5.2968 C 0 0 0 0 0 0 0.7692 3.9824 4.1194 F 0 0 0 0 0 0 -1.3979 0.0080 2.6992 O 0 0 0 0 0 0 -1.1628 1.1110 1.9673 C 0 0 0 0 0 0 -1.3678 2.2653 2.3457 O 0 0 0 0 0 0 -0.5877 0.7865 0.5968 C 0 0 0 0 0 0 -0.2666 2.0399 -0.2260 C 0 0 0 0 0 0 0.3064 1.6600 -1.5692 C 0 0 0 0 0 0 -0.5624 1.4467 -2.5475 N 0 0 0 0 0 0 -0.5397 0.6119 -5.5403 H 0 0 0 0 0 0 -0.0726 1.0514 -3.7286 C 0 0 0 0 0 0 -0.9664 0.8475 -4.7371 O 0 0 0 0 0 0 1.3068 0.8498 -3.9266 C 0 0 0 0 0 0 1.8646 0.4301 -5.1571 C 0 0 0 0 0 0 3.2568 0.2488 -5.2678 C 0 0 0 0 0 0 4.0873 0.4840 -4.1567 C 0 0 0 0 0 0 3.5226 0.9003 -2.9363 C 0 0 0 0 0 0 2.1345 1.0892 -2.8029 C 0 0 0 0 0 0 1.6194 1.4849 -1.6291 N 0 0 0 0 0 0 -3.4549 -1.4237 3.6024 H 0 0 0 0 0 0 -1.9521 -2.0783 4.2490 H 0 0 0 0 0 0 -3.0805 -1.2455 5.3141 H 0 0 0 0 0 0 -0.6873 2.2466 4.2391 H 0 0 0 0 0 0 0.7171 0.8699 7.4631 H 0 0 0 0 0 0 2.4771 2.0613 8.6951 H 0 0 0 0 0 0 3.4493 4.1683 7.7879 H 0 0 0 0 0 0 2.6290 5.0749 5.6138 H 0 0 0 0 0 0 -1.3005 0.1655 0.0546 H 0 0 0 0 0 0 0.3175 0.1938 0.7278 H 0 0 0 0 0 0 -1.1651 2.6406 -0.3757 H 0 0 0 0 0 0 0.4465 2.6740 0.3033 H 0 0 0 0 0 0 1.2473 0.2412 -6.0211 H 0 0 0 0 0 0 3.6914 -0.0723 -6.2058 H 0 0 0 0 0 0 5.1558 0.3451 -4.2388 H 0 0 0 0 0 0 4.1497 1.0832 -2.0776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04250297 > 2_S_14_4_1_3 > -136.313 > 6.97856e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04250297-5305 $$$$ ZINC04250505 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7965 1.7556 -0.2118 C 0 0 0 0 0 0 -3.5627 2.1995 -1.5280 C 0 0 0 0 0 0 -2.3187 2.7622 -1.8759 C 0 0 0 0 0 0 -1.2982 2.8857 -0.9110 C 0 0 0 0 0 0 -1.5385 2.4371 0.4136 C 0 0 0 0 0 0 -2.7845 1.8740 0.7606 C 0 0 0 0 0 0 -0.4337 2.5803 1.4219 C 0 0 0 0 0 0 -0.5567 2.2219 2.5914 O 0 0 0 0 0 0 0.6981 3.1288 0.9583 N 0 0 0 0 0 0 1.4553 3.2320 1.6113 H 0 0 0 0 0 0 0.8483 3.5422 -0.3664 C 0 0 0 0 0 0 -0.0658 3.4520 -1.2830 N 0 0 0 0 0 0 2.2087 4.1478 -0.6258 C 0 0 0 0 0 0 2.3398 5.5564 -0.0179 C 0 0 0 0 0 0 3.7073 6.1864 -0.2637 C 0 0 0 0 0 0 4.6363 5.5589 -0.7708 O 0 0 0 0 0 0 3.7578 7.4572 0.1441 O 0 0 0 0 0 0 4.9657 8.1868 -0.0179 C 0 0 0 0 0 0 4.8596 9.6229 0.4689 C 0 0 0 0 0 0 3.9240 9.9767 1.4669 C 0 0 0 0 0 0 3.8403 11.3043 1.9274 C 0 0 0 0 0 0 4.6995 12.2875 1.4042 C 0 0 0 0 0 0 5.6450 11.9346 0.4225 C 0 0 0 0 0 0 5.7245 10.6089 -0.0566 C 0 0 0 0 0 0 6.6537 10.2655 -1.0129 O 0 0 0 0 0 0 7.2731 11.3272 -1.6777 C 0 0 0 0 0 0 7.6905 12.3292 -0.8055 O 0 0 0 0 0 0 6.5957 12.9581 -0.1566 C 0 0 0 0 0 0 2.6870 11.7249 3.1380 Cl 0 0 0 0 0 0 -4.7514 1.3243 0.0524 H 0 0 0 0 0 0 -4.3387 2.1085 -2.2738 H 0 0 0 0 0 0 -2.1486 3.0997 -2.8882 H 0 0 0 0 0 0 -2.9616 1.5337 1.7714 H 0 0 0 0 0 0 2.9785 3.4870 -0.2239 H 0 0 0 0 0 0 2.3798 4.1872 -1.7032 H 0 0 0 0 0 0 1.5791 6.2137 -0.4405 H 0 0 0 0 0 0 2.1697 5.5264 1.0582 H 0 0 0 0 0 0 5.7710 7.6931 0.5279 H 0 0 0 0 0 0 5.2440 8.1869 -1.0730 H 0 0 0 0 0 0 3.2635 9.2318 1.8853 H 0 0 0 0 0 0 4.6377 13.3042 1.7635 H 0 0 0 0 0 0 6.6001 11.7328 -2.4363 H 0 0 0 0 0 0 8.1534 10.9344 -2.1878 H 0 0 0 0 0 0 6.0561 13.5882 -0.8649 H 0 0 0 0 0 0 6.9751 13.6066 0.6337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04250505 > -34.7831 > 0.000205374 > 1 > ZINC04250505-5306 $$$$ ZINC04250505 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7227 1.9596 -0.1513 C 0 0 0 0 0 0 -3.5731 2.7485 1.0071 C 0 0 0 0 0 0 -2.3236 3.3192 1.3199 C 0 0 0 0 0 0 -1.2251 3.0950 0.4656 C 0 0 0 0 0 0 -1.3664 2.3043 -0.6986 C 0 0 0 0 0 0 -2.6226 1.7365 -1.0039 C 0 0 0 0 0 0 -0.1517 2.0922 -1.5858 C 0 0 0 0 0 0 -0.2697 1.4032 -2.5985 O 0 0 0 0 0 0 1.0580 2.6953 -1.2146 N 0 0 0 0 0 0 0.0743 4.1632 1.5520 H 0 0 0 0 0 0 1.0756 3.3978 -0.1228 C 0 0 0 0 0 0 -0.0113 3.6129 0.7118 N 0 0 0 0 0 0 2.3419 4.0924 0.3238 C 0 0 0 0 0 0 2.2514 5.6196 0.1536 C 0 0 0 0 0 0 3.5114 6.3496 0.6103 C 0 0 0 0 0 0 4.3937 5.7928 1.2629 O 0 0 0 0 0 0 3.5136 7.6330 0.2380 O 0 0 0 0 0 0 4.6232 8.4496 0.5826 C 0 0 0 0 0 0 4.4913 9.8749 0.0709 C 0 0 0 0 0 0 3.2183 10.4352 -0.1789 C 0 0 0 0 0 0 3.1000 11.7609 -0.6369 C 0 0 0 0 0 0 4.2520 12.5428 -0.8379 C 0 0 0 0 0 0 5.5210 11.9933 -0.5735 C 0 0 0 0 0 0 5.6492 10.6596 -0.1287 C 0 0 0 0 0 0 6.8912 10.1268 0.1350 O 0 0 0 0 0 0 7.9853 10.8510 -0.3456 C 0 0 0 0 0 0 7.8783 12.2138 -0.0802 O 0 0 0 0 0 0 6.7835 12.8034 -0.7650 C 0 0 0 0 0 0 1.5412 12.4294 -0.9465 Cl 0 0 0 0 0 0 -4.6829 1.5235 -0.3875 H 0 0 0 0 0 0 -4.4201 2.9154 1.6567 H 0 0 0 0 0 0 -2.2241 3.9212 2.2111 H 0 0 0 0 0 0 -2.7459 1.1299 -1.8899 H 0 0 0 0 0 0 2.5449 3.8318 1.3637 H 0 0 0 0 0 0 3.1854 3.7070 -0.2524 H 0 0 0 0 0 0 2.0752 5.8612 -0.8951 H 0 0 0 0 0 0 1.4077 6.0187 0.7155 H 0 0 0 0 0 0 4.7374 8.4784 1.6671 H 0 0 0 0 0 0 5.5329 8.0065 0.1741 H 0 0 0 0 0 0 2.3239 9.8506 -0.0218 H 0 0 0 0 0 0 4.1586 13.5616 -1.1841 H 0 0 0 0 0 0 8.1042 10.6753 -1.4170 H 0 0 0 0 0 0 8.8793 10.4777 0.1553 H 0 0 0 0 0 0 7.0062 12.8734 -1.8306 H 0 0 0 0 0 0 6.6372 13.8186 -0.3951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04250505 > -24.9499 > 0.000122201 > 1 > ZINC04250505-5307 $$$$ ZINC04250505 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7038 1.8416 0.0442 C 0 0 0 0 0 0 -3.6167 2.4894 -1.2018 C 0 0 0 0 0 0 -2.3927 3.0471 -1.6169 C 0 0 0 0 0 0 -1.2446 2.9689 -0.8067 C 0 0 0 0 0 0 -1.3422 2.3153 0.4455 C 0 0 0 0 0 0 -2.5681 1.7525 0.8721 C 0 0 0 0 0 0 -0.1613 2.2740 1.2114 C 0 0 0 0 0 0 -0.1361 1.6755 2.4356 O 0 0 0 0 0 0 0.9791 2.8204 0.7735 N 0 0 0 0 0 0 -0.9641 1.2887 2.6534 H 0 0 0 0 0 0 0.9611 3.3907 -0.4230 C 0 0 0 0 0 0 -0.0897 3.5095 -1.2234 N 0 0 0 0 0 0 2.2360 4.0604 -0.8742 C 0 0 0 0 0 0 2.2758 5.5184 -0.4014 C 0 0 0 0 0 0 3.5377 6.2489 -0.8380 C 0 0 0 0 0 0 4.4156 5.7078 -1.5106 O 0 0 0 0 0 0 3.5591 7.5160 -0.4113 O 0 0 0 0 0 0 4.6764 8.3325 -0.7295 C 0 0 0 0 0 0 4.5373 9.7611 -0.2275 C 0 0 0 0 0 0 3.2720 10.2902 0.1145 C 0 0 0 0 0 0 3.1531 11.6179 0.5672 C 0 0 0 0 0 0 4.2968 12.4290 0.6816 C 0 0 0 0 0 0 5.5580 11.9063 0.3383 C 0 0 0 0 0 0 5.6839 10.5810 -0.1314 C 0 0 0 0 0 0 6.9172 10.0748 -0.4757 O 0 0 0 0 0 0 7.9479 11.0078 -0.6158 C 0 0 0 0 0 0 7.9750 11.9313 0.4262 O 0 0 0 0 0 0 6.8118 12.7448 0.4453 C 0 0 0 0 0 0 1.6042 12.2520 0.9813 Cl 0 0 0 0 0 0 -4.6454 1.4136 0.3633 H 0 0 0 0 0 0 -4.4868 2.5594 -1.8389 H 0 0 0 0 0 0 -2.3143 3.5461 -2.5702 H 0 0 0 0 0 0 -2.6587 1.2536 1.8240 H 0 0 0 0 0 0 3.0912 3.5079 -0.4818 H 0 0 0 0 0 0 2.3047 4.0076 -1.9618 H 0 0 0 0 0 0 1.4096 6.0524 -0.7914 H 0 0 0 0 0 0 2.2092 5.5516 0.6859 H 0 0 0 0 0 0 5.5756 7.8908 -0.2970 H 0 0 0 0 0 0 4.8182 8.3589 -1.8109 H 0 0 0 0 0 0 2.3835 9.6817 0.0329 H 0 0 0 0 0 0 4.2036 13.4457 1.0339 H 0 0 0 0 0 0 7.8593 11.5159 -1.5785 H 0 0 0 0 0 0 8.8934 10.4642 -0.6106 H 0 0 0 0 0 0 6.8408 13.4534 -0.3837 H 0 0 0 0 0 0 6.7975 13.3240 1.3691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04250505 > -125.464 > 0.000111753 > 1 > ZINC04250505-5308 $$$$ ZINC04251281 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 12.4365 -3.4458 1.0841 C 0 0 0 0 0 0 12.0600 -2.7592 -0.2342 C 0 0 0 0 0 0 10.8038 -1.9626 -0.1255 C 0 0 0 0 0 0 10.7936 -0.6861 0.2796 N 0 0 0 0 0 0 9.5114 -0.1586 0.3325 N 0 0 0 0 0 0 8.5893 -1.0587 -0.0175 C 0 0 0 0 0 0 9.2164 -2.6486 -0.4488 S 0 0 0 0 0 0 7.2421 -0.6462 0.0002 N 0 0 0 0 0 0 6.1457 -1.3526 -0.3075 C 0 0 0 0 0 0 6.1580 -2.5259 -0.6706 O 0 0 0 0 0 0 4.8040 -0.6286 -0.1917 C 0 0 0 0 0 0 4.9095 1.1096 0.3526 S 0 0 0 0 0 0 3.2493 1.6883 0.3984 C 0 0 0 0 0 0 3.0844 3.0364 0.8009 C 0 0 0 0 0 0 1.8229 3.5815 0.8682 C 0 0 0 0 0 0 0.7222 2.7614 0.5273 C 0 0 0 0 0 0 -0.5911 2.9516 0.4810 N 0 0 0 0 0 0 -1.1522 1.7434 0.0635 C 0 0 0 0 0 0 -0.1579 0.8215 -0.1413 C 0 0 0 0 0 0 1.0399 1.4415 0.1456 N 0 0 0 0 0 0 2.2629 0.8591 0.0638 N 0 0 0 0 0 0 -2.6050 1.5931 -0.0990 C 0 0 0 0 0 0 -3.1504 0.3605 -0.5227 C 0 0 0 0 0 0 -4.5423 0.2075 -0.6812 C 0 0 0 0 0 0 -5.4045 1.2882 -0.4168 C 0 0 0 0 0 0 -4.8728 2.5210 0.0059 C 0 0 0 0 0 0 -3.4807 2.6712 0.1635 C 0 0 0 0 0 0 13.3585 -4.0174 0.9778 H 0 0 0 0 0 0 12.5877 -2.7114 1.8762 H 0 0 0 0 0 0 11.6526 -4.1307 1.4088 H 0 0 0 0 0 0 11.9342 -3.5027 -1.0216 H 0 0 0 0 0 0 12.8659 -2.0978 -0.5546 H 0 0 0 0 0 0 7.0836 0.3094 0.2824 H 0 0 0 0 0 0 4.1740 -1.1798 0.5069 H 0 0 0 0 0 0 4.3076 -0.6653 -1.1618 H 0 0 0 0 0 0 3.9508 3.6394 1.0562 H 0 0 0 0 0 0 1.6489 4.6077 1.1708 H 0 0 0 0 0 0 -0.1630 -0.2068 -0.4589 H 0 0 0 0 0 0 -2.5021 -0.4769 -0.7292 H 0 0 0 0 0 0 -4.9481 -0.7397 -1.0058 H 0 0 0 0 0 0 -6.4719 1.1723 -0.5379 H 0 0 0 0 0 0 -5.5305 3.3534 0.2100 H 0 0 0 0 0 0 -3.0827 3.6217 0.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04251281 > -54.3588 > 9.88339e-05 > 1 > ZINC04251281-5309 $$$$ ZINC04251547 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -11.9268 3.4795 -1.0322 C 0 0 0 0 0 0 -11.0969 2.9703 0.1663 C 0 0 0 0 0 0 -11.6532 1.5902 0.5686 C 0 0 0 0 0 0 -11.2968 3.9618 1.3295 C 0 0 0 0 0 0 -9.5957 2.8472 -0.1522 C 0 0 0 0 0 0 -9.0595 3.1774 -1.4203 C 0 0 0 0 0 0 -7.6798 3.0536 -1.6753 C 0 0 0 0 0 0 -6.7963 2.5961 -0.6736 C 0 0 0 0 0 0 -7.3267 2.2662 0.5953 C 0 0 0 0 0 0 -8.7064 2.3912 0.8481 C 0 0 0 0 0 0 -5.3403 2.4771 -0.9812 C 0 0 0 0 0 0 -4.8554 2.7889 -2.0730 O 0 0 0 0 0 0 -4.6271 1.9748 0.0532 O 0 0 0 0 0 0 -3.2680 1.8670 -0.0483 C 0 0 0 0 0 0 -2.5081 0.7180 -0.4046 C 0 0 0 0 0 0 -1.2155 1.1456 -0.3068 C 0 0 0 0 0 0 -1.2483 2.4694 0.1196 N 0 0 0 0 0 0 -2.5199 2.9013 0.2936 N 0 0 0 0 0 0 0.0418 3.6045 0.3779 S 0 0 0 0 0 0 -0.4052 4.5074 1.4521 O 0 0 0 0 0 0 1.2808 2.8176 0.5136 O 0 0 0 0 0 0 0.0839 4.5114 -1.1658 C 0 0 0 0 0 0 1.1023 4.2595 -2.1081 C 0 0 0 0 0 0 1.1185 4.9749 -3.3234 C 0 0 0 0 0 0 0.1210 5.9338 -3.5918 C 0 0 0 0 0 0 -0.8953 6.1814 -2.6476 C 0 0 0 0 0 0 -0.9148 5.4701 -1.4303 C 0 0 0 0 0 0 0.1399 6.6172 -4.7586 F 0 0 0 0 0 0 -0.0413 0.4495 -0.5618 N 0 0 0 0 0 0 -11.8543 2.8065 -1.8875 H 0 0 0 0 0 0 -12.9844 3.5559 -0.7778 H 0 0 0 0 0 0 -11.6056 4.4714 -1.3524 H 0 0 0 0 0 0 -11.1696 1.1956 1.4620 H 0 0 0 0 0 0 -12.7222 1.6366 0.7786 H 0 0 0 0 0 0 -11.5072 0.8611 -0.2294 H 0 0 0 0 0 0 -10.8936 4.9442 1.0805 H 0 0 0 0 0 0 -12.3532 4.0915 1.5665 H 0 0 0 0 0 0 -10.8034 3.6303 2.2428 H 0 0 0 0 0 0 -9.6858 3.5322 -2.2238 H 0 0 0 0 0 0 -7.3006 3.3148 -2.6538 H 0 0 0 0 0 0 -6.6871 1.9174 1.3933 H 0 0 0 0 0 0 -9.0782 2.1324 1.8283 H 0 0 0 0 0 0 -2.8660 -0.2571 -0.6968 H 0 0 0 0 0 0 1.8637 3.5226 -1.8970 H 0 0 0 0 0 0 1.8933 4.7920 -4.0535 H 0 0 0 0 0 0 -1.6585 6.9155 -2.8611 H 0 0 0 0 0 0 -1.6919 5.6464 -0.6992 H 0 0 0 0 0 0 -0.0076 -0.5310 -0.8000 H 0 0 0 0 0 0 0.8558 0.8410 -0.2906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04251547 > 53.3072 > 7.19632e-05 > 1 > ZINC04251547-5310 $$$$ ZINC04251656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.6876 12.5248 4.4081 C 0 0 0 0 0 0 -4.4776 12.4648 2.9212 C 0 0 0 0 0 0 -4.0681 13.5333 2.1552 C 0 0 0 0 0 0 -3.9255 13.1060 0.4662 S 0 0 0 0 0 0 -4.4217 11.4713 0.7857 C 0 0 0 0 0 0 -4.6763 11.2911 2.1232 C 0 0 0 0 0 0 -5.1113 9.9232 2.5390 C 0 0 0 0 0 0 -5.3675 9.6043 3.6976 O 0 0 0 0 0 0 -5.2036 9.0443 1.5273 N 0 0 0 0 0 0 -5.4592 8.0966 1.7608 H 0 0 0 0 0 0 -4.9131 9.3733 0.1944 C 0 0 0 0 0 0 -4.5206 10.5419 -0.2307 N 0 0 0 0 0 0 -5.1059 8.1681 -0.7295 C 0 0 1 0 0 0 -5.9776 7.6079 -0.3861 H 0 0 0 0 0 0 -5.3702 8.5592 -2.1937 C 0 0 0 0 0 0 -3.9629 7.3168 -0.7217 O 0 0 0 0 0 0 -3.8140 6.3546 0.2152 C 0 0 0 0 0 0 -4.6358 6.1752 1.1199 O 0 0 0 0 0 0 -2.5640 5.5449 0.0528 C 0 0 0 0 0 0 -1.6730 5.8501 -1.0034 C 0 0 0 0 0 0 -0.4895 5.1206 -1.1961 C 0 0 0 0 0 0 -0.1608 4.0551 -0.3293 C 0 0 0 0 0 0 1.0283 3.3081 -0.5089 C 0 0 0 0 0 0 1.3447 2.2488 0.3619 C 0 0 0 0 0 0 0.4764 1.9266 1.4192 C 0 0 0 0 0 0 -0.7079 2.6636 1.6047 C 0 0 0 0 0 0 -1.0401 3.7316 0.7375 C 0 0 0 0 0 0 -2.2361 4.4708 0.9298 C 0 0 0 0 0 0 -3.0579 4.1235 1.9723 O 0 0 0 0 0 0 0.3202 5.4738 -2.2364 O 0 0 0 0 0 0 -3.7561 14.9233 2.6039 C 0 0 0 0 0 0 -4.0358 11.8191 4.9237 H 0 0 0 0 0 0 -4.4851 13.5130 4.8193 H 0 0 0 0 0 0 -5.7149 12.2692 4.6687 H 0 0 0 0 0 0 -5.5537 7.6767 -2.8064 H 0 0 0 0 0 0 -6.2434 9.2072 -2.2772 H 0 0 0 0 0 0 -4.5201 9.0899 -2.6249 H 0 0 0 0 0 0 -1.8788 6.6565 -1.6923 H 0 0 0 0 0 0 1.7143 3.5306 -1.3105 H 0 0 0 0 0 0 2.2540 1.6826 0.2196 H 0 0 0 0 0 0 0.7158 1.1143 2.0902 H 0 0 0 0 0 0 -1.3625 2.4008 2.4232 H 0 0 0 0 0 0 -3.8299 4.6741 2.0361 H 0 0 0 0 0 0 1.1033 4.9499 -2.2868 H 0 0 0 0 0 0 -3.4548 15.5509 1.7648 H 0 0 0 0 0 0 -4.6270 15.3850 3.0693 H 0 0 0 0 0 0 -2.9418 14.9229 3.3286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC04251656 > 13_R_16_11_15_14 > -17.8656 > 0.000100696 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04251656-5311 $$$$ ZINC04251656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0493 12.9836 4.0454 C 0 0 0 0 0 0 -4.3435 12.3526 2.8777 C 0 0 0 0 0 0 -3.1350 12.7967 2.3785 C 0 0 0 0 0 0 -2.5902 11.8386 1.0181 S 0 0 0 0 0 0 -4.0031 10.8446 1.1343 C 0 0 0 0 0 0 -4.8368 11.2193 2.1469 C 0 0 0 0 0 0 -6.1041 10.4117 2.3368 C 0 0 0 0 0 0 -6.8949 10.7124 3.2294 O 0 0 0 0 0 0 -6.3385 9.3279 1.4706 N 0 0 0 0 0 0 -3.6461 9.5009 -0.4086 H 0 0 0 0 0 0 -5.4634 9.0640 0.5444 C 0 0 0 0 0 0 -4.2957 9.7755 0.3147 N 0 0 0 0 0 0 -5.6708 7.9003 -0.4164 C 0 0 1 0 0 0 -6.4575 7.2535 -0.0229 H 0 0 0 0 0 0 -6.0991 8.3858 -1.8085 C 0 0 0 0 0 0 -4.4669 7.1565 -0.5791 O 0 0 0 0 0 0 -4.1216 6.1965 0.3110 C 0 0 0 0 0 0 -4.8248 5.8802 1.2734 O 0 0 0 0 0 0 -2.7950 5.5642 0.0155 C 0 0 0 0 0 0 -2.0767 5.9614 -1.1373 C 0 0 0 0 0 0 -0.8280 5.4024 -1.4500 C 0 0 0 0 0 0 -0.2580 4.4190 -0.6116 C 0 0 0 0 0 0 1.0009 3.8447 -0.9108 C 0 0 0 0 0 0 1.5577 2.8652 -0.0674 C 0 0 0 0 0 0 0.8621 2.4514 1.0817 C 0 0 0 0 0 0 -0.3895 3.0174 1.3870 C 0 0 0 0 0 0 -0.9625 4.0033 0.5489 C 0 0 0 0 0 0 -2.2244 4.5711 0.8631 C 0 0 0 0 0 0 -2.8712 4.1432 1.9948 O 0 0 0 0 0 0 -0.1943 5.8381 -2.5777 O 0 0 0 0 0 0 -2.3061 13.9417 2.8625 C 0 0 0 0 0 0 -5.1891 12.2650 4.8533 H 0 0 0 0 0 0 -4.5008 13.8293 4.4583 H 0 0 0 0 0 0 -6.0352 13.3487 3.7566 H 0 0 0 0 0 0 -6.2736 7.5423 -2.4765 H 0 0 0 0 0 0 -7.0265 8.9569 -1.7514 H 0 0 0 0 0 0 -5.3428 9.0233 -2.2668 H 0 0 0 0 0 0 -2.4721 6.7057 -1.8123 H 0 0 0 0 0 0 1.5592 4.1414 -1.7843 H 0 0 0 0 0 0 2.5189 2.4305 -0.3012 H 0 0 0 0 0 0 1.2858 1.6997 1.7321 H 0 0 0 0 0 0 -0.9092 2.6871 2.2749 H 0 0 0 0 0 0 -3.7113 4.5742 2.1188 H 0 0 0 0 0 0 0.6261 5.3967 -2.7284 H 0 0 0 0 0 0 -1.3994 14.0537 2.2675 H 0 0 0 0 0 0 -2.8625 14.8772 2.8000 H 0 0 0 0 0 0 -2.0065 13.7923 3.9000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC04251656 > 13_R_16_11_15_14 > -13.0776 > 0.000105283 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04251656-5312 $$$$ ZINC04251656 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0955 13.1741 3.9908 C 0 0 0 0 0 0 -4.2987 12.3996 2.9767 C 0 0 0 0 0 0 -2.9869 12.6770 2.6481 C 0 0 0 0 0 0 -2.3105 11.6190 1.4388 S 0 0 0 0 0 0 -3.8123 10.7281 1.3241 C 0 0 0 0 0 0 -4.7935 11.2628 2.2105 C 0 0 0 0 0 0 -6.0336 10.5832 2.1571 C 0 0 0 0 0 0 -7.0748 10.9806 2.9358 O 0 0 0 0 0 0 -6.2058 9.5369 1.3332 N 0 0 0 0 0 0 -6.8059 11.7033 3.4777 H 0 0 0 0 0 0 -5.1902 9.1313 0.5761 C 0 0 0 0 0 0 -3.9746 9.6718 0.4823 N 0 0 0 0 0 0 -5.4888 7.9497 -0.3432 C 0 0 1 0 0 0 -6.2696 7.3444 0.1212 H 0 0 0 0 0 0 -6.0034 8.4282 -1.7064 C 0 0 0 0 0 0 -4.3522 7.1252 -0.5725 O 0 0 0 0 0 0 -3.8733 6.3519 0.4201 C 0 0 0 0 0 0 -4.4089 6.2661 1.5288 O 0 0 0 0 0 0 -2.6355 5.5943 0.0426 C 0 0 0 0 0 0 -2.0765 5.7726 -1.2452 C 0 0 0 0 0 0 -0.9198 5.0838 -1.6425 C 0 0 0 0 0 0 -0.2830 4.1897 -0.7536 C 0 0 0 0 0 0 0.8836 3.4853 -1.1373 C 0 0 0 0 0 0 1.5093 2.5978 -0.2420 C 0 0 0 0 0 0 0.9751 2.4061 1.0439 C 0 0 0 0 0 0 -0.1844 3.1018 1.4335 C 0 0 0 0 0 0 -0.8250 3.9974 0.5445 C 0 0 0 0 0 0 -1.9943 4.6953 0.9432 C 0 0 0 0 0 0 -2.4851 4.4817 2.2067 O 0 0 0 0 0 0 -0.4390 5.3056 -2.9007 O 0 0 0 0 0 0 -2.1298 13.7621 3.2154 C 0 0 0 0 0 0 -5.4226 12.5337 4.8107 H 0 0 0 0 0 0 -4.5217 13.9862 4.4375 H 0 0 0 0 0 0 -5.9791 13.6265 3.5391 H 0 0 0 0 0 0 -6.2443 7.5855 -2.3533 H 0 0 0 0 0 0 -6.9047 9.0297 -1.5866 H 0 0 0 0 0 0 -5.2561 9.0416 -2.2103 H 0 0 0 0 0 0 -2.5254 6.4488 -1.9581 H 0 0 0 0 0 0 1.3171 3.6105 -2.1166 H 0 0 0 0 0 0 2.3994 2.0633 -0.5411 H 0 0 0 0 0 0 1.4522 1.7258 1.7345 H 0 0 0 0 0 0 -0.5807 2.9416 2.4258 H 0 0 0 0 0 0 -3.2596 5.0057 2.3853 H 0 0 0 0 0 0 0.3496 4.8205 -3.0811 H 0 0 0 0 0 0 -1.1317 13.7505 2.7763 H 0 0 0 0 0 0 -2.5651 14.7425 3.0217 H 0 0 0 0 0 0 -2.0180 13.6452 4.2935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC04251656 > 13_R_16_11_15_14 > -52.3469 > 9.31063e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04251656-5313 $$$$ ZINC04251772 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.8724 -3.1036 -3.4980 C 0 0 0 0 0 0 -8.1158 -2.9348 -2.1751 C 0 0 2 0 0 0 -8.0894 -3.9066 -1.6799 H 0 0 0 0 0 0 -8.8304 -1.9244 -1.2556 C 0 0 0 0 0 0 -8.2841 -1.8595 0.1842 C 0 0 0 0 0 0 -6.9428 -1.2694 0.2454 N 0 0 0 0 0 0 -5.8440 -2.1654 0.1807 C 0 0 0 0 0 0 -5.1010 -2.4498 1.3484 C 0 0 0 0 0 0 -3.9971 -3.3221 1.2893 C 0 0 0 0 0 0 -3.6345 -3.9172 0.0656 C 0 0 0 0 0 0 -4.3804 -3.6456 -1.0978 C 0 0 0 0 0 0 -5.4890 -2.7793 -1.0425 C 0 0 0 0 0 0 -6.3964 -2.4615 -2.5234 S 0 0 0 0 0 0 -6.7747 0.0776 0.2700 C 0 0 0 0 0 0 -7.7299 0.8532 0.3540 O 0 0 0 0 0 0 -5.3486 0.6404 0.1816 C 0 0 0 0 0 0 -5.2247 2.4562 0.1182 S 0 0 0 0 0 0 -3.4701 2.5783 0.0263 C 0 0 0 0 0 0 -2.6216 1.5555 0.0370 N 0 0 0 0 0 0 -1.3334 2.1021 -0.0546 C 0 0 0 0 0 0 -1.4512 3.4768 -0.1148 C 0 0 0 0 0 0 -2.8061 3.7386 -0.0641 N 0 0 0 0 0 0 -3.4871 4.9644 -0.0965 N 0 0 0 0 0 0 -0.1362 1.2481 -0.0746 C 0 0 0 0 0 0 1.1513 1.8256 -0.1096 C 0 0 0 0 0 0 2.3030 1.0128 -0.1305 C 0 0 0 0 0 0 2.1754 -0.3897 -0.1173 C 0 0 0 0 0 0 0.8956 -0.9763 -0.0832 C 0 0 0 0 0 0 -0.2529 -0.1594 -0.0619 C 0 0 0 0 0 0 -8.3808 -3.8362 -4.1387 H 0 0 0 0 0 0 -9.8937 -3.4464 -3.3307 H 0 0 0 0 0 0 -8.9210 -2.1629 -4.0476 H 0 0 0 0 0 0 -8.8131 -0.9311 -1.7073 H 0 0 0 0 0 0 -9.8843 -2.1982 -1.1946 H 0 0 0 0 0 0 -8.2636 -2.8599 0.6183 H 0 0 0 0 0 0 -8.9718 -1.2888 0.8112 H 0 0 0 0 0 0 -5.3709 -1.9946 2.2909 H 0 0 0 0 0 0 -3.4268 -3.5326 2.1830 H 0 0 0 0 0 0 -2.7863 -4.5846 0.0182 H 0 0 0 0 0 0 -4.1036 -4.1037 -2.0362 H 0 0 0 0 0 0 -4.8685 0.2369 -0.7107 H 0 0 0 0 0 0 -4.7811 0.2967 1.0458 H 0 0 0 0 0 0 -0.7172 4.2661 -0.1894 H 0 0 0 0 0 0 -3.8980 5.0344 -1.0161 H 0 0 0 0 0 0 -4.2589 4.8693 0.5496 H 0 0 0 0 0 0 1.2556 2.8993 -0.1194 H 0 0 0 0 0 0 3.2830 1.4670 -0.1570 H 0 0 0 0 0 0 3.0577 -1.0147 -0.1340 H 0 0 0 0 0 0 0.7907 -2.0514 -0.0742 H 0 0 0 0 0 0 -1.2332 -0.6120 -0.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04251772 > 2_R_13_4_1_3 > 19.0467 > 8.12709e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC04251772-5314 $$$$ ZINC04251813 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8165 4.6582 2.2420 C 0 0 0 0 0 0 0.9421 4.5301 1.0200 C 0 0 0 0 0 0 -0.3865 4.8779 1.0564 C 0 0 0 0 0 0 -1.1447 4.6731 -0.4875 S 0 0 0 0 0 0 0.3340 4.0934 -1.2241 C 0 0 0 0 0 0 1.3591 4.0625 -0.2872 C 0 0 0 0 0 0 2.7165 3.5968 -0.6425 C 0 0 0 0 0 0 3.1374 3.4876 -1.7978 O 0 0 0 0 0 0 3.4785 3.2598 0.4133 O 0 0 0 0 0 0 4.7951 2.7783 0.2046 C 0 0 0 0 0 0 0.4223 3.7377 -2.5388 N 0 0 0 0 0 0 -0.5279 3.6220 -3.4845 C 0 0 0 0 0 0 -1.7277 3.8158 -3.3021 O 0 0 0 0 0 0 -0.0554 3.2121 -4.8797 C 0 0 0 0 0 0 1.7091 2.7580 -4.9971 S 0 0 0 0 0 0 1.7756 2.4074 -6.7223 C 0 0 0 0 0 0 0.7519 2.4667 -7.5658 N 0 0 0 0 0 0 1.2511 2.1083 -8.8271 C 0 0 0 0 0 0 2.5993 1.8393 -8.6975 C 0 0 0 0 0 0 2.8932 2.0387 -7.3636 N 0 0 0 0 0 0 4.1135 1.9103 -6.6832 N 0 0 0 0 0 0 0.3833 2.0620 -10.0145 C 0 0 0 0 0 0 0.9136 1.6967 -11.2707 C 0 0 0 0 0 0 0.0887 1.6501 -12.4131 C 0 0 0 0 0 0 -1.2787 1.9699 -12.3075 C 0 0 0 0 0 0 -1.8181 2.3354 -11.0592 C 0 0 0 0 0 0 -0.9892 2.3805 -9.9199 C 0 0 0 0 0 0 -1.1877 5.3872 2.2108 C 0 0 0 0 0 0 2.7413 5.1890 2.0154 H 0 0 0 0 0 0 1.3348 5.2126 3.0464 H 0 0 0 0 0 0 2.0792 3.6791 2.6428 H 0 0 0 0 0 0 5.2658 2.5567 1.1622 H 0 0 0 0 0 0 4.7847 1.8638 -0.3900 H 0 0 0 0 0 0 5.4040 3.5221 -0.3110 H 0 0 0 0 0 0 1.3540 3.5118 -2.8708 H 0 0 0 0 0 0 -0.6613 2.3690 -5.2131 H 0 0 0 0 0 0 -0.2571 4.0379 -5.5624 H 0 0 0 0 0 0 3.3503 1.5331 -9.4113 H 0 0 0 0 0 0 4.4237 2.8494 -6.4802 H 0 0 0 0 0 0 3.8920 1.4858 -5.7932 H 0 0 0 0 0 0 1.9600 1.4504 -11.3585 H 0 0 0 0 0 0 0.5065 1.3690 -13.3690 H 0 0 0 0 0 0 -1.9135 1.9348 -13.1823 H 0 0 0 0 0 0 -2.8663 2.5818 -10.9709 H 0 0 0 0 0 0 -1.4059 2.6611 -8.9639 H 0 0 0 0 0 0 -2.2402 5.4910 1.9448 H 0 0 0 0 0 0 -1.1273 4.7045 3.0584 H 0 0 0 0 0 0 -0.8288 6.3653 2.5313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04251813 > 0.883391 > 8.9038e-05 > 1 > ZINC04251813-5315 $$$$ ZINC04252165 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0389 1.4875 -0.0735 C 0 0 0 0 0 0 -0.0204 0.4230 0.8648 O 0 0 0 0 0 0 0.3535 0.6793 2.1637 C 0 0 0 0 0 0 0.7972 1.9434 2.6341 C 0 0 0 0 0 0 1.1634 2.1231 3.9857 C 0 0 0 0 0 0 1.0943 1.0479 4.8931 C 0 0 0 0 0 0 0.6476 -0.2134 4.4068 C 0 0 0 0 0 0 0.2809 -0.4025 3.0633 C 0 0 0 0 0 0 0.6957 -1.0308 5.5229 N 0 0 0 0 0 0 0.4579 -2.0047 5.6029 H 0 0 0 0 0 0 1.1333 -0.2814 6.5443 C 0 0 0 0 0 0 1.3968 0.9877 6.2419 N 0 0 0 0 0 0 1.3216 -0.9975 8.1356 S 0 0 0 0 0 0 1.8539 0.4907 9.0537 C 0 0 0 0 0 0 2.1207 0.2664 10.5416 C 0 0 0 0 0 0 2.2845 1.2405 11.2718 O 0 0 0 0 0 0 2.1472 -1.0099 10.9631 N 0 0 0 0 0 0 2.3711 -1.5248 12.2683 C 0 0 0 0 0 0 1.9001 -2.8242 12.5437 C 0 0 0 0 0 0 2.1102 -3.4023 13.8090 C 0 0 0 0 0 0 2.7854 -2.6929 14.8203 C 0 0 0 0 0 0 3.2805 -1.3920 14.5473 C 0 0 0 0 0 0 3.0791 -0.8239 13.2733 C 0 0 0 0 0 0 4.0140 -0.6710 15.4559 O 0 0 0 0 0 0 3.3446 -0.3526 16.6634 C 0 0 0 0 0 0 3.3501 -1.5395 17.6280 C 0 0 0 0 0 0 2.4460 -2.6791 17.1554 C 0 0 0 0 0 0 2.9845 -3.3324 16.0179 O 0 0 0 0 0 0 1.0564 1.8646 -0.1844 H 0 0 0 0 0 0 -0.6225 2.3069 0.2113 H 0 0 0 0 0 0 -0.2863 1.1258 -1.0488 H 0 0 0 0 0 0 0.8661 2.7958 1.9750 H 0 0 0 0 0 0 1.5000 3.0848 4.3397 H 0 0 0 0 0 0 -0.0558 -1.3640 2.7087 H 0 0 0 0 0 0 2.7642 0.8859 8.6017 H 0 0 0 0 0 0 1.0895 1.2624 8.9555 H 0 0 0 0 0 0 1.9114 -1.6792 10.2447 H 0 0 0 0 0 0 1.3736 -3.3901 11.7892 H 0 0 0 0 0 0 1.7521 -4.4009 14.0100 H 0 0 0 0 0 0 3.4894 0.1569 13.0859 H 0 0 0 0 0 0 2.3284 -0.0054 16.4666 H 0 0 0 0 0 0 3.8732 0.4849 17.1192 H 0 0 0 0 0 0 2.9994 -1.1976 18.6018 H 0 0 0 0 0 0 4.3681 -1.9013 17.7750 H 0 0 0 0 0 0 1.4330 -2.3237 16.9570 H 0 0 0 0 0 0 2.3610 -3.4224 17.9483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04252165 > -26.7669 > 8.30438e-05 > 1 > ZINC04252165-5316 $$$$ ZINC04252185 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.9319 4.9943 0.0935 C 0 0 0 0 0 0 -8.9820 4.2406 0.8328 O 0 0 0 0 0 0 -7.6906 4.1808 0.3623 C 0 0 0 0 0 0 -7.2391 4.8248 -0.8200 C 0 0 0 0 0 0 -5.8941 4.7132 -1.2345 C 0 0 0 0 0 0 -4.9746 3.9589 -0.4797 C 0 0 0 0 0 0 -5.4420 3.3191 0.7033 C 0 0 0 0 0 0 -6.7787 3.4240 1.1243 C 0 0 0 0 0 0 -4.3180 2.6785 1.1951 N 0 0 0 0 0 0 -4.2224 2.1122 2.0211 H 0 0 0 0 0 0 -3.3103 2.9432 0.3524 C 0 0 0 0 0 0 -3.6289 3.7116 -0.6870 N 0 0 0 0 0 0 -1.7152 2.2839 0.6656 S 0 0 0 0 0 0 -0.8175 3.0323 -0.7372 C 0 0 0 0 0 0 0.6682 2.6825 -0.8067 C 0 0 0 0 0 0 1.4147 3.2936 -1.5704 O 0 0 0 0 0 0 1.1216 1.6974 -0.0264 N 0 0 0 0 0 0 2.4793 1.3523 -0.0472 N 0 0 0 0 0 0 2.9465 0.4026 0.7681 C 0 0 0 0 0 0 2.2030 -0.2074 1.5387 O 0 0 0 0 0 0 4.4493 0.0901 0.6991 C 0 0 2 0 0 0 4.5696 -0.8251 0.1174 H 0 0 0 0 0 0 5.0685 -0.0985 2.0986 C 0 0 0 0 0 0 6.4409 -0.4597 1.9718 O 0 0 0 0 0 0 7.1508 0.3021 1.0729 C 0 0 0 0 0 0 8.5579 0.2628 1.1094 C 0 0 0 0 0 0 9.3136 1.0433 0.2131 C 0 0 0 0 0 0 8.6621 1.8662 -0.7259 C 0 0 0 0 0 0 7.2549 1.9010 -0.7752 C 0 0 0 0 0 0 6.4943 1.1137 0.1106 C 0 0 0 0 0 0 5.1221 1.1578 0.0272 O 0 0 0 0 0 0 -9.6471 6.0456 0.0340 H 0 0 0 0 0 0 -10.0599 4.5957 -0.9138 H 0 0 0 0 0 0 -10.8991 4.9431 0.5932 H 0 0 0 0 0 0 -7.9081 5.4132 -1.4298 H 0 0 0 0 0 0 -5.5547 5.2038 -2.1331 H 0 0 0 0 0 0 -7.1185 2.9336 2.0230 H 0 0 0 0 0 0 -0.9121 4.1173 -0.6819 H 0 0 0 0 0 0 -1.2847 2.7186 -1.6711 H 0 0 0 0 0 0 0.5911 1.1522 0.6435 H 0 0 0 0 0 0 3.0158 1.9201 -0.6934 H 0 0 0 0 0 0 4.9821 0.8142 2.6905 H 0 0 0 0 0 0 4.5560 -0.8886 2.6486 H 0 0 0 0 0 0 9.0566 -0.3630 1.8349 H 0 0 0 0 0 0 10.3931 1.0131 0.2497 H 0 0 0 0 0 0 9.2410 2.4685 -1.4113 H 0 0 0 0 0 0 6.7562 2.5274 -1.5001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04252185 > 21_S_31_19_23_22 > -40.6122 > 0.000189985 > 1 > 21_S_31_19_23_22 > 21_S_31_19_23_22 > ZINC04252185-5317 $$$$ ZINC04252239 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1264 0.1371 19.5559 C 0 0 0 0 0 0 4.1527 -0.6394 18.7181 C 0 0 0 0 0 0 4.2799 -2.0979 19.1744 C 0 0 0 0 0 0 3.7460 -0.6462 17.3561 O 0 0 0 0 0 0 4.1932 0.2928 16.4915 C 0 0 0 0 0 0 4.9506 1.2113 16.8099 O 0 0 0 0 0 0 3.6678 0.1050 15.1075 C 0 0 0 0 0 0 4.0484 1.0113 14.0931 C 0 0 0 0 0 0 3.5700 0.8598 12.7772 C 0 0 0 0 0 0 2.7057 -0.2039 12.4448 C 0 0 0 0 0 0 2.3144 -1.1094 13.4594 C 0 0 0 0 0 0 2.7935 -0.9568 14.7754 C 0 0 0 0 0 0 2.2589 -0.2778 11.0974 N 0 0 0 0 0 0 1.6391 -1.2734 10.4392 C 0 0 0 0 0 0 1.3421 -2.3582 10.9328 O 0 0 0 0 0 0 1.2979 -1.0121 8.9724 C 0 0 0 0 0 0 1.9727 0.5431 8.2884 S 0 0 0 0 0 0 1.3607 0.4067 6.6491 C 0 0 0 0 0 0 1.6696 1.3433 5.7416 N 0 0 0 0 0 0 2.2467 2.1439 5.9357 H 0 0 0 0 0 0 1.0562 0.9813 4.5547 C 0 0 0 0 0 0 1.0000 1.5386 3.2658 C 0 0 0 0 0 0 0.2596 0.8887 2.2587 C 0 0 0 0 0 0 -0.4176 -0.3207 2.5674 C 0 0 0 0 0 0 -0.3549 -0.8724 3.8654 C 0 0 0 0 0 0 0.3827 -0.2303 4.8792 C 0 0 0 0 0 0 0.5843 -0.5781 6.2032 N 0 0 0 0 0 0 0.2480 1.4897 1.0213 O 0 0 0 0 0 0 -0.4862 0.8650 -0.0217 C 0 0 0 0 0 0 2.1322 -0.3032 19.4741 H 0 0 0 0 0 0 3.4051 0.1432 20.6097 H 0 0 0 0 0 0 3.0595 1.1752 19.2287 H 0 0 0 0 0 0 5.1317 -0.1683 18.8224 H 0 0 0 0 0 0 4.6000 -2.1573 20.2148 H 0 0 0 0 0 0 3.3304 -2.6264 19.0847 H 0 0 0 0 0 0 5.0157 -2.6312 18.5719 H 0 0 0 0 0 0 4.7138 1.8318 14.3232 H 0 0 0 0 0 0 3.8804 1.5696 12.0243 H 0 0 0 0 0 0 1.6413 -1.9289 13.2579 H 0 0 0 0 0 0 2.4764 -1.6679 15.5245 H 0 0 0 0 0 0 2.4668 0.5184 10.5126 H 0 0 0 0 0 0 0.2121 -1.0069 8.8724 H 0 0 0 0 0 0 1.6673 -1.8510 8.3814 H 0 0 0 0 0 0 1.5155 2.4575 3.0342 H 0 0 0 0 0 0 -0.9948 -0.8475 1.8224 H 0 0 0 0 0 0 -0.8704 -1.7913 4.0964 H 0 0 0 0 0 0 -1.5469 0.7966 0.2234 H 0 0 0 0 0 0 -0.0994 -0.1313 -0.2398 H 0 0 0 0 0 0 -0.3961 1.4594 -0.9308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04252239 > -34.4145 > 5.17241e-05 > 1 > ZINC04252239-5318 $$$$ ZINC04252298 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0903 1.2303 0.1143 C 0 0 0 0 0 0 0.6449 1.7610 1.2073 O 0 0 0 0 0 0 0.6209 1.0769 2.4007 C 0 0 0 0 0 0 -0.0898 -0.1336 2.6151 C 0 0 0 0 0 0 -0.0626 -0.7740 3.8729 C 0 0 0 0 0 0 0.6722 -0.2211 4.9400 C 0 0 0 0 0 0 1.3797 0.9929 4.7098 C 0 0 0 0 0 0 1.3591 1.6380 3.4615 C 0 0 0 0 0 0 1.9810 1.2576 5.9280 N 0 0 0 0 0 0 2.5692 2.0306 6.1895 H 0 0 0 0 0 0 1.6320 0.2707 6.7647 C 0 0 0 0 0 0 0.8429 -0.6641 6.2397 N 0 0 0 0 0 0 2.2240 0.2761 8.4149 S 0 0 0 0 0 0 1.1853 -1.0621 9.0899 C 0 0 0 0 0 0 1.4153 -1.3216 10.5753 C 0 0 0 0 0 0 0.4611 -1.5970 11.2987 O 0 0 0 0 0 0 2.6844 -1.2297 11.0018 N 0 0 0 0 0 0 3.2179 -1.3611 12.3138 C 0 0 0 0 0 0 2.5810 -2.1294 13.3199 C 0 0 0 0 0 0 3.1498 -2.2426 14.6019 C 0 0 0 0 0 0 4.3643 -1.5971 14.8924 C 0 0 0 0 0 0 5.0137 -0.8412 13.8988 C 0 0 0 0 0 0 4.4519 -0.7191 12.6075 C 0 0 0 0 0 0 5.1384 0.0494 11.6292 N 0 0 0 0 0 0 5.6432 1.2605 11.8671 C 0 0 0 0 0 0 6.2183 1.7931 10.7959 N 0 0 0 0 0 0 6.0089 0.7925 9.8844 C 0 0 0 0 0 0 5.3483 -0.2773 10.3327 N 0 0 0 0 0 0 2.3645 -3.1793 15.8181 Cl 0 0 0 0 0 0 -1.1558 1.1734 0.3408 H 0 0 0 0 0 0 0.2737 0.2416 -0.1682 H 0 0 0 0 0 0 0.0281 1.8839 -0.7499 H 0 0 0 0 0 0 -0.6666 -0.5937 1.8267 H 0 0 0 0 0 0 -0.6040 -1.6932 4.0322 H 0 0 0 0 0 0 1.8999 2.5577 3.3020 H 0 0 0 0 0 0 0.1354 -0.8117 8.9321 H 0 0 0 0 0 0 1.3795 -1.9861 8.5446 H 0 0 0 0 0 0 3.3531 -0.9088 10.3074 H 0 0 0 0 0 0 1.6543 -2.6488 13.1265 H 0 0 0 0 0 0 4.8001 -1.6918 15.8765 H 0 0 0 0 0 0 5.9562 -0.3681 14.1322 H 0 0 0 0 0 0 5.5857 1.7641 12.8220 H 0 0 0 0 0 0 6.3440 0.8595 8.8591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 M END > ZINC04252298 > -27.1348 > 0.000111478 > 1 > ZINC04252298-5319 $$$$ ZINC04252383 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.5262 -7.3225 12.4558 C 0 0 0 0 0 0 8.4158 -6.5705 11.7042 C 0 0 0 0 0 0 7.1368 -7.4264 11.6411 C 0 0 0 0 0 0 8.1729 -5.1773 12.3309 C 0 0 0 0 0 0 7.2664 -4.2684 11.4925 C 0 0 0 0 0 0 7.5477 -4.0610 10.3146 O 0 0 0 0 0 0 6.2112 -3.7351 12.1331 N 0 0 0 0 0 0 5.1939 -2.8732 11.6387 C 0 0 0 0 0 0 4.4090 -2.1893 12.5897 C 0 0 0 0 0 0 3.3715 -1.3304 12.1788 C 0 0 0 0 0 0 3.0902 -1.1407 10.8071 C 0 0 0 0 0 0 3.8706 -1.8371 9.8533 C 0 0 0 0 0 0 4.9082 -2.6967 10.2641 C 0 0 0 0 0 0 1.9823 -0.2202 10.4116 C 0 0 0 0 0 0 1.2893 0.3756 11.2384 O 0 0 0 0 0 0 1.7292 -0.0364 8.9126 C 0 0 0 0 0 0 0.3672 1.1140 8.5348 S 0 0 0 0 0 0 0.4379 1.0159 6.7884 C 0 0 0 0 0 0 -0.4118 1.7355 6.0436 N 0 0 0 0 0 0 -1.1095 2.3482 6.4316 H 0 0 0 0 0 0 -0.1270 1.4613 4.7174 C 0 0 0 0 0 0 -0.6539 1.8916 3.4877 C 0 0 0 0 0 0 -0.1101 1.3962 2.2862 C 0 0 0 0 0 0 0.9634 0.4683 2.3421 C 0 0 0 0 0 0 1.4858 0.0419 3.5825 C 0 0 0 0 0 0 0.9491 0.5314 4.7894 C 0 0 0 0 0 0 1.2939 0.2600 6.1023 N 0 0 0 0 0 0 -0.6740 1.8600 1.1202 O 0 0 0 0 0 0 -0.1527 1.3860 -0.1129 C 0 0 0 0 0 0 9.2504 -7.5104 13.4940 H 0 0 0 0 0 0 9.7354 -8.2855 11.9886 H 0 0 0 0 0 0 10.4572 -6.7544 12.4560 H 0 0 0 0 0 0 8.7640 -6.4237 10.6795 H 0 0 0 0 0 0 6.7224 -7.6014 12.6343 H 0 0 0 0 0 0 6.3643 -6.9508 11.0355 H 0 0 0 0 0 0 7.3388 -8.3991 11.1911 H 0 0 0 0 0 0 9.1250 -4.6554 12.4346 H 0 0 0 0 0 0 7.7750 -5.2876 13.3401 H 0 0 0 0 0 0 6.1542 -3.9526 13.1142 H 0 0 0 0 0 0 4.5971 -2.3097 13.6466 H 0 0 0 0 0 0 2.7877 -0.8125 12.9277 H 0 0 0 0 0 0 3.6938 -1.7327 8.7930 H 0 0 0 0 0 0 5.4682 -3.2166 9.5011 H 0 0 0 0 0 0 1.4995 -1.0062 8.4718 H 0 0 0 0 0 0 2.6403 0.3340 8.4430 H 0 0 0 0 0 0 -1.4694 2.5967 3.4493 H 0 0 0 0 0 0 1.4061 0.0668 1.4429 H 0 0 0 0 0 0 2.3015 -0.6628 3.6198 H 0 0 0 0 0 0 -0.2656 0.3049 -0.2039 H 0 0 0 0 0 0 0.8987 1.6519 -0.2295 H 0 0 0 0 0 0 -0.7015 1.8447 -0.9353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04252383 > -14.9812 > 0.000137464 > 1 > ZINC04252383-5320 $$$$ ZINC04252471 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.7999 -5.1047 -1.5506 C 0 0 0 0 0 0 7.9206 -6.1625 -1.1969 O 0 0 0 0 0 0 6.5731 -5.9873 -1.4097 C 0 0 0 0 0 0 5.9988 -4.8225 -1.9831 C 0 0 0 0 0 0 4.6033 -4.7211 -2.1655 C 0 0 0 0 0 0 3.7539 -5.7750 -1.7785 C 0 0 0 0 0 0 4.3438 -6.9363 -1.2033 C 0 0 0 0 0 0 5.7322 -7.0488 -1.0215 C 0 0 0 0 0 0 3.2609 -7.7523 -0.9284 N 0 0 0 0 0 0 3.2466 -8.6625 -0.4966 H 0 0 0 0 0 0 2.1597 -7.0913 -1.3085 C 0 0 0 0 0 0 2.3742 -5.8817 -1.8304 N 0 0 0 0 0 0 0.5690 -7.7910 -1.0597 S 0 0 0 0 0 0 -0.2630 -6.3396 -0.3435 C 0 0 0 0 0 0 0.4347 -5.8139 0.9112 C 0 0 0 0 0 0 0.2146 -6.3660 1.9858 O 0 0 0 0 0 0 1.2771 -4.7901 0.7145 N 0 0 0 0 0 0 2.0753 -4.1495 1.5825 C 0 0 0 0 0 0 2.1348 -4.3559 2.7940 O 0 0 0 0 0 0 2.9893 -3.0972 0.9394 C 0 0 2 0 0 0 3.9701 -3.5556 0.8015 H 0 0 0 0 0 0 3.1325 -1.8272 1.8016 C 0 0 0 0 0 0 4.0479 -0.9309 1.1769 O 0 0 0 0 0 0 3.8346 -0.7433 -0.1689 C 0 0 0 0 0 0 4.4369 0.3575 -0.8073 C 0 0 0 0 0 0 4.2211 0.5877 -2.1800 C 0 0 0 0 0 0 3.3994 -0.2847 -2.9198 C 0 0 0 0 0 0 2.8034 -1.3940 -2.2894 C 0 0 0 0 0 0 3.0298 -1.6383 -0.9212 C 0 0 0 0 0 0 2.4545 -2.7446 -0.3419 O 0 0 0 0 0 0 8.5744 -4.1952 -0.9921 H 0 0 0 0 0 0 9.8234 -5.3927 -1.3112 H 0 0 0 0 0 0 8.7588 -4.8932 -2.6199 H 0 0 0 0 0 0 6.6105 -3.9878 -2.2923 H 0 0 0 0 0 0 4.1776 -3.8308 -2.5999 H 0 0 0 0 0 0 6.1661 -7.9338 -0.5820 H 0 0 0 0 0 0 -1.2834 -6.6205 -0.0830 H 0 0 0 0 0 0 -0.3374 -5.5570 -1.0991 H 0 0 0 0 0 0 1.3953 -4.4801 -0.2421 H 0 0 0 0 0 0 2.1681 -1.3351 1.9376 H 0 0 0 0 0 0 3.5134 -2.0698 2.7944 H 0 0 0 0 0 0 5.0578 1.0324 -0.2365 H 0 0 0 0 0 0 4.6804 1.4386 -2.6624 H 0 0 0 0 0 0 3.2272 -0.1038 -3.9711 H 0 0 0 0 0 0 2.1775 -2.0655 -2.8589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 M END > ZINC04252471 > 20_S_30_18_22_21 > -53.245 > 8.74019e-05 > 1 > 20_S_30_18_22_21 > 20_S_30_18_22_21 > ZINC04252471-5321 $$$$ ZINC04254373 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0725 -4.1445 5.9556 C 0 0 0 0 0 0 -5.0757 -2.7860 5.3376 C 0 0 0 0 0 0 -4.1672 -2.0573 4.6223 C 0 0 0 0 0 0 -4.8234 -0.8251 4.3262 C 0 0 0 0 0 0 -6.0506 -0.8307 4.8272 N 0 0 0 0 0 0 -6.2165 -2.0623 5.4738 O 0 0 0 0 0 0 -4.3696 0.3580 3.5928 C 0 0 0 0 0 0 -3.3171 1.1523 4.0956 C 0 0 0 0 0 0 -2.8715 2.2797 3.3774 C 0 0 0 0 0 0 -3.4811 2.6205 2.1544 C 0 0 0 0 0 0 -4.5409 1.8394 1.6541 C 0 0 0 0 0 0 -4.9846 0.7121 2.3736 C 0 0 0 0 0 0 -2.8124 -2.5137 4.2317 C 0 0 0 0 0 0 -2.3545 -3.6104 4.5503 O 0 0 0 0 0 0 -2.1454 -1.6078 3.5084 O 0 0 0 0 0 0 -0.8955 -1.9356 2.9211 C 0 0 0 0 0 0 -1.1803 -2.4039 1.5253 C 0 0 0 0 0 0 -1.1478 -3.6930 1.1888 N 0 0 0 0 0 0 -1.4988 -3.6679 -0.1431 C 0 0 0 0 0 0 -1.6462 -4.7221 -1.0679 C 0 0 0 0 0 0 -2.0141 -4.4506 -2.4040 C 0 0 0 0 0 0 -2.2373 -3.1239 -2.8276 C 0 0 0 0 0 0 -2.0949 -2.0573 -1.9200 C 0 0 0 0 0 0 -1.7285 -2.3351 -0.5905 C 0 0 0 0 0 0 -1.5039 -1.5416 0.5282 N 0 0 0 0 0 0 -1.6062 -0.0927 0.5844 C 0 0 0 0 0 0 -0.3248 0.5810 0.0777 C 0 0 0 0 0 0 -0.4644 1.9796 0.1902 O 0 0 0 0 0 0 -2.6842 -2.8046 -4.4604 Cl 0 0 0 0 0 0 -4.2776 -4.2290 6.6964 H 0 0 0 0 0 0 -6.0209 -4.3522 6.4512 H 0 0 0 0 0 0 -4.9114 -4.9114 5.1982 H 0 0 0 0 0 0 -2.8499 0.8893 5.0333 H 0 0 0 0 0 0 -2.0599 2.8815 3.7602 H 0 0 0 0 0 0 -3.1320 3.4788 1.5978 H 0 0 0 0 0 0 -5.0116 2.1037 0.7182 H 0 0 0 0 0 0 -5.7990 0.1119 1.9935 H 0 0 0 0 0 0 -0.3532 -2.7036 3.4749 H 0 0 0 0 0 0 -0.2621 -1.0495 2.8870 H 0 0 0 0 0 0 -1.4757 -5.7355 -0.7388 H 0 0 0 0 0 0 -2.1278 -5.2612 -3.1103 H 0 0 0 0 0 0 -2.2699 -1.0438 -2.2445 H 0 0 0 0 0 0 -1.8248 0.2207 1.6043 H 0 0 0 0 0 0 -2.4622 0.2189 -0.0158 H 0 0 0 0 0 0 -0.1365 0.3177 -0.9644 H 0 0 0 0 0 0 0.5399 0.2579 0.6591 H 0 0 0 0 0 0 0.3059 2.3977 -0.1671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04254373 > -15.5771 > 6.68028e-05 > 1 > ZINC04254373-5322 $$$$ ZINC04266055 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.6571 2.7474 -3.7875 C 0 0 0 0 0 0 0.3838 3.3394 -3.6293 C 0 0 0 0 0 0 -0.6057 2.7567 -2.8085 C 0 0 0 0 0 0 -0.2434 1.5729 -2.1740 C 0 0 0 0 0 0 1.0253 0.9760 -2.3263 C 0 0 0 0 0 0 2.0047 1.5446 -3.1337 C 0 0 0 0 0 0 1.0884 -0.1729 -1.5789 N 0 0 0 0 0 0 1.8981 -0.7715 -1.5284 H 0 0 0 0 0 0 -0.1075 -0.2822 -0.9785 C 0 0 0 0 0 0 -0.8892 0.7436 -1.3313 N 0 0 0 0 0 0 -2.0730 0.6644 -0.7472 C 0 0 0 0 0 0 -2.0383 -0.4443 0.0177 N 0 0 0 0 0 0 -0.7602 -1.0497 -0.1438 N 0 0 0 0 0 0 -3.4007 1.8085 -0.9150 S 0 0 0 0 0 0 -4.4224 1.3151 0.5138 C 0 0 0 0 0 0 -3.9110 1.8633 1.8476 C 0 0 0 0 0 0 -4.5460 2.7526 2.4109 O 0 0 0 0 0 0 -2.7765 1.3305 2.3293 N 0 0 0 0 0 0 -2.0907 1.7080 3.4365 C 0 0 0 0 0 0 -2.6001 2.1846 4.6110 C 0 0 0 0 0 0 -1.4345 2.3547 5.4090 C 0 0 0 0 0 0 -0.3225 2.0018 4.7764 N 0 0 0 0 0 0 -0.7178 1.6119 3.5428 N 0 0 0 0 0 0 0.2621 1.1545 2.5639 C 0 0 0 0 0 0 0.8746 -0.2067 2.9016 C 0 0 0 0 0 0 2.1937 -0.2593 2.1157 C 0 0 0 0 0 0 2.5097 1.1858 1.6923 C 0 0 0 0 0 0 1.4813 2.0675 2.4068 C 0 0 0 0 0 0 2.3851 3.2280 -4.4255 H 0 0 0 0 0 0 0.1613 4.2609 -4.1483 H 0 0 0 0 0 0 -1.5781 3.2116 -2.6880 H 0 0 0 0 0 0 2.9817 1.1015 -3.2611 H 0 0 0 0 0 0 -5.4261 1.7087 0.3509 H 0 0 0 0 0 0 -4.5310 0.2315 0.5635 H 0 0 0 0 0 0 -2.3344 0.6222 1.7566 H 0 0 0 0 0 0 -3.6320 2.3806 4.8627 H 0 0 0 0 0 0 -1.3625 2.7143 6.4253 H 0 0 0 0 0 0 -0.2259 1.0924 1.5938 H 0 0 0 0 0 0 1.0869 -0.2645 3.9706 H 0 0 0 0 0 0 0.2070 -1.0333 2.6560 H 0 0 0 0 0 0 2.0939 -0.8985 1.2379 H 0 0 0 0 0 0 2.9901 -0.6779 2.7325 H 0 0 0 0 0 0 2.3925 1.2873 0.6127 H 0 0 0 0 0 0 3.5322 1.4751 1.9378 H 0 0 0 0 0 0 1.2526 2.9810 1.8573 H 0 0 0 0 0 0 1.8732 2.3588 3.3827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04266055 > 20.8241 > 0.000123455 > 1 > ZINC04266055-5323 $$$$ ZINC04266621 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.6940 1.9261 -2.4661 C 0 0 0 0 0 0 -8.7645 1.1345 -1.7333 C 0 0 0 0 0 0 -9.8867 0.6710 -2.4489 C 0 0 0 0 0 0 -10.8944 -0.0639 -1.7980 C 0 0 0 0 0 0 -10.7914 -0.3531 -0.4175 C 0 0 0 0 0 0 -9.6655 0.1145 0.2964 C 0 0 0 0 0 0 -8.6542 0.8668 -0.3474 C 0 0 0 0 0 0 -7.4957 1.3315 0.3315 N 0 0 0 0 0 0 -7.3121 1.6057 1.6341 C 0 0 0 0 0 0 -8.1721 1.4782 2.5012 O 0 0 0 0 0 0 -5.9275 2.1183 2.0298 C 0 0 0 0 0 0 -4.9039 2.7013 0.6328 S 0 0 0 0 0 0 -3.4790 3.1927 1.5460 C 0 0 0 0 0 0 -3.2490 3.0380 2.8634 N 0 0 0 0 0 0 -1.9633 3.5827 3.1515 N 0 0 0 0 0 0 -1.5036 4.0246 2.0099 C 0 0 0 0 0 0 -2.4074 3.7917 1.0525 N 0 0 0 0 0 0 -1.9682 4.2346 -0.1423 C 0 0 0 0 0 0 -2.5184 4.2320 -1.4203 C 0 0 0 0 0 0 -1.7204 4.8065 -2.4330 C 0 0 0 0 0 0 -0.4452 5.3468 -2.1529 C 0 0 0 0 0 0 0.0952 5.3398 -0.8480 C 0 0 0 0 0 0 -0.6964 4.7723 0.1450 C 0 0 0 0 0 0 -0.4275 4.6323 1.4831 N 0 0 0 0 0 0 0.4222 4.9420 1.9277 H 0 0 0 0 0 0 -11.8339 -1.1405 0.3019 C 0 0 0 0 0 0 -11.7570 -1.4536 1.4908 O 0 0 0 0 0 0 -12.8728 -1.4801 -0.4841 O 0 0 0 0 0 0 -13.9418 -2.2275 0.0685 C 0 0 0 0 0 0 -6.7444 1.3908 -2.4481 H 0 0 0 0 0 0 -7.9654 2.0920 -3.5089 H 0 0 0 0 0 0 -7.5549 2.9020 -1.9995 H 0 0 0 0 0 0 -9.9837 0.8760 -3.5052 H 0 0 0 0 0 0 -11.7423 -0.4061 -2.3737 H 0 0 0 0 0 0 -9.5870 -0.1210 1.3484 H 0 0 0 0 0 0 -6.7097 1.5784 -0.2499 H 0 0 0 0 0 0 -5.4046 1.3164 2.5520 H 0 0 0 0 0 0 -6.0536 2.9332 2.7438 H 0 0 0 0 0 0 -3.4930 3.8203 -1.6361 H 0 0 0 0 0 0 -2.0942 4.8341 -3.4467 H 0 0 0 0 0 0 0.1328 5.7774 -2.9582 H 0 0 0 0 0 0 1.0712 5.7559 -0.6446 H 0 0 0 0 0 0 -13.5894 -3.1882 0.4463 H 0 0 0 0 0 0 -14.4130 -1.6832 0.8880 H 0 0 0 0 0 0 -14.6969 -2.4168 -0.6941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04266621 > 4.46944 > 8.40467e-05 > 1 > ZINC04266621-5324 $$$$ ZINC04267411 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -15.9386 2.8678 2.5131 C 0 0 0 0 0 0 -16.3516 3.2931 1.0915 C 0 0 0 0 0 0 -17.6786 4.0682 1.1291 C 0 0 0 0 0 0 -15.2556 4.1124 0.3701 C 0 0 0 0 0 0 -13.9819 3.3145 0.0674 C 0 0 0 0 0 0 -14.0683 2.2569 -0.5516 O 0 0 0 0 0 0 -12.8291 3.8586 0.4955 N 0 0 0 0 0 0 -11.5012 3.3627 0.3829 C 0 0 0 0 0 0 -11.1858 2.0066 0.1328 C 0 0 0 0 0 0 -9.8425 1.5904 0.0560 C 0 0 0 0 0 0 -8.7858 2.5118 0.2323 C 0 0 0 0 0 0 -9.1053 3.8660 0.4941 C 0 0 0 0 0 0 -10.4488 4.2824 0.5719 C 0 0 0 0 0 0 -7.3756 2.0272 0.1418 C 0 0 0 0 0 0 -7.0891 0.8469 -0.0642 O 0 0 0 0 0 0 -6.2680 3.0709 0.3187 C 0 0 0 0 0 0 -4.5850 2.3883 0.1714 S 0 0 0 0 0 0 -3.7021 3.8840 0.4420 C 0 0 0 0 0 0 -4.2133 5.1064 0.6867 N 0 0 0 0 0 0 -3.1240 6.0134 0.8406 N 0 0 0 0 0 0 -2.0417 5.2954 0.6821 C 0 0 0 0 0 0 -2.3873 4.0261 0.4446 N 0 0 0 0 0 0 -1.2971 3.2526 0.2753 C 0 0 0 0 0 0 -1.1223 1.8979 0.0114 C 0 0 0 0 0 0 0.2158 1.4623 -0.0977 C 0 0 0 0 0 0 1.2998 2.3562 0.0537 C 0 0 0 0 0 0 1.1002 3.7287 0.3214 C 0 0 0 0 0 0 -0.2208 4.1512 0.4277 C 0 0 0 0 0 0 -0.7032 5.4113 0.6791 N 0 0 0 0 0 0 -0.1229 6.2223 0.8239 H 0 0 0 0 0 0 -15.7310 3.7314 3.1454 H 0 0 0 0 0 0 -16.7284 2.2889 2.9931 H 0 0 0 0 0 0 -15.0470 2.2396 2.5017 H 0 0 0 0 0 0 -16.5273 2.3828 0.5142 H 0 0 0 0 0 0 -18.0153 4.3233 0.1236 H 0 0 0 0 0 0 -18.4677 3.4753 1.5933 H 0 0 0 0 0 0 -17.5846 4.9959 1.6944 H 0 0 0 0 0 0 -15.0184 5.0062 0.9480 H 0 0 0 0 0 0 -15.6376 4.4628 -0.5895 H 0 0 0 0 0 0 -12.9196 4.7630 0.9275 H 0 0 0 0 0 0 -11.9571 1.2619 0.0029 H 0 0 0 0 0 0 -9.6282 0.5484 -0.1398 H 0 0 0 0 0 0 -8.3355 4.6094 0.6402 H 0 0 0 0 0 0 -10.6616 5.3225 0.7725 H 0 0 0 0 0 0 -6.3735 3.5324 1.3004 H 0 0 0 0 0 0 -6.3960 3.8513 -0.4314 H 0 0 0 0 0 0 -1.9502 1.2134 -0.1046 H 0 0 0 0 0 0 0.4144 0.4198 -0.3020 H 0 0 0 0 0 0 2.3087 1.9798 -0.0378 H 0 0 0 0 0 0 1.9362 4.4033 0.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC04267411 > 33.911 > 0.000121064 > 1 > ZINC04267411-5325 $$$$ ZINC04268454 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 1.0745 1.9044 -0.2165 C 0 0 0 0 0 0 -0.1242 1.1567 -0.2472 C 0 0 0 0 0 0 -1.3871 1.7806 -0.1561 C 0 0 0 0 0 0 -1.3693 3.1666 -0.0354 C 0 0 0 0 0 0 -0.1774 3.9197 -0.0034 C 0 0 0 0 0 0 1.0704 3.3115 -0.0930 C 0 0 0 0 0 0 -0.4767 5.2529 0.1231 N 0 0 0 0 0 0 0.2114 5.9877 0.1686 H 0 0 0 0 0 0 -1.8176 5.3229 0.1681 C 0 0 0 0 0 0 -2.3394 4.0956 0.0742 N 0 0 0 0 0 0 -3.6612 4.1363 0.1149 C 0 0 0 0 0 0 -3.9928 5.4357 0.2389 N 0 0 0 0 0 0 -2.7867 6.1950 0.2725 N 0 0 0 0 0 0 -4.7427 2.7522 0.0139 S 0 0 0 0 0 0 -6.3108 3.6341 0.2642 C 0 0 0 0 0 0 -7.4531 2.6690 0.2041 C 0 0 0 0 0 0 -8.0622 2.2433 1.3113 N 0 0 0 0 0 0 -9.0249 1.3892 0.8203 C 0 0 0 0 0 0 -9.9960 0.6232 1.4980 C 0 0 0 0 0 0 -10.8910 -0.1938 0.7732 C 0 0 0 0 0 0 -10.8238 -0.2521 -0.6344 C 0 0 0 0 0 0 -9.8618 0.5049 -1.3293 C 0 0 0 0 0 0 -8.9720 1.3161 -0.6009 C 0 0 0 0 0 0 -7.9279 2.1603 -0.9633 N 0 0 0 0 0 0 -7.4743 2.4112 -2.3230 C 0 0 0 0 0 0 -6.6197 1.2534 -2.8559 C 0 0 0 0 0 0 -6.2377 1.5427 -4.1821 O 0 0 0 0 0 0 -11.9204 -1.2532 -1.5081 Cl 0 0 0 0 0 0 2.0201 1.3863 -0.2888 H 0 0 0 0 0 0 -0.0736 0.0813 -0.3416 H 0 0 0 0 0 0 -2.3023 1.2077 -0.1781 H 0 0 0 0 0 0 1.9927 3.8734 -0.0700 H 0 0 0 0 0 0 -6.2992 4.1187 1.2415 H 0 0 0 0 0 0 -6.4422 4.4208 -0.4784 H 0 0 0 0 0 0 -10.0435 0.6723 2.5746 H 0 0 0 0 0 0 -11.6346 -0.7795 1.2954 H 0 0 0 0 0 0 -9.8137 0.4622 -2.4059 H 0 0 0 0 0 0 -8.3524 2.5514 -2.9552 H 0 0 0 0 0 0 -6.9161 3.3454 -2.3691 H 0 0 0 0 0 0 -5.7280 1.1116 -2.2445 H 0 0 0 0 0 0 -7.1785 0.3165 -2.8385 H 0 0 0 0 0 0 -5.7060 0.8328 -4.5117 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04268454 > 7.88629 > 7.24225e-05 > 1 > ZINC04268454-5326 $$$$ ZINC04268469 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.5554 1.4469 2.0120 C 0 0 0 0 0 0 4.4239 1.7374 1.0391 C 0 0 0 0 0 0 3.1287 1.9782 1.5445 C 0 0 0 0 0 0 2.0549 2.2460 0.6747 C 0 0 0 0 0 0 2.2817 2.2840 -0.7166 C 0 0 0 0 0 0 3.5706 2.0448 -1.2287 C 0 0 0 0 0 0 4.6546 1.7768 -0.3582 C 0 0 0 0 0 0 5.9713 1.5089 -0.8227 N 0 0 0 0 0 0 6.5518 1.7897 -2.0022 C 0 0 0 0 0 0 5.9920 2.3534 -2.9386 O 0 0 0 0 0 0 8.0137 1.3694 -2.1550 C 0 0 0 0 0 0 8.8376 0.8905 -0.5955 S 0 0 0 0 0 0 10.4319 0.5224 -1.2507 C 0 0 0 0 0 0 10.8128 0.5218 -2.5418 N 0 0 0 0 0 0 12.1906 0.1592 -2.5927 N 0 0 0 0 0 0 12.5507 -0.0341 -1.3506 C 0 0 0 0 0 0 11.5017 0.1823 -0.5503 N 0 0 0 0 0 0 11.8346 -0.0076 0.7419 C 0 0 0 0 0 0 11.1225 0.0893 1.9334 C 0 0 0 0 0 0 11.8507 -0.1968 3.1083 C 0 0 0 0 0 0 13.2161 -0.5575 3.0631 C 0 0 0 0 0 0 13.9210 -0.6499 1.8426 C 0 0 0 0 0 0 13.1974 -0.3666 0.6889 C 0 0 0 0 0 0 13.6217 -0.3772 -0.6158 N 0 0 0 0 0 0 14.5597 -0.6038 -0.9067 H 0 0 0 0 0 0 0.4545 2.5484 1.3723 S 0 0 0 0 0 0 -0.5251 2.1117 0.0543 C 0 0 0 0 0 0 -1.2344 1.8121 -0.8095 N 0 0 0 0 0 0 5.9547 0.4460 1.8458 H 0 0 0 0 0 0 6.3618 2.1706 1.8874 H 0 0 0 0 0 0 5.2158 1.5034 3.0466 H 0 0 0 0 0 0 2.9479 1.9558 2.6092 H 0 0 0 0 0 0 1.4832 2.5021 -1.4090 H 0 0 0 0 0 0 3.7006 2.0687 -2.3001 H 0 0 0 0 0 0 6.6053 1.1057 -0.1495 H 0 0 0 0 0 0 8.0561 0.5359 -2.8569 H 0 0 0 0 0 0 8.5626 2.1953 -2.6093 H 0 0 0 0 0 0 10.0793 0.3653 1.9701 H 0 0 0 0 0 0 11.3519 -0.1382 4.0652 H 0 0 0 0 0 0 13.7361 -0.7682 3.9869 H 0 0 0 0 0 0 14.9651 -0.9262 1.8194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 M END > ZINC04268469 > 9.39495 > 0.000171349 > 1 > ZINC04268469-5327 $$$$ ZINC04268523 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.3054 8.6278 8.2748 C 0 0 0 0 0 0 -7.5884 8.3777 7.0782 O 0 0 0 0 0 0 -6.5085 7.5723 7.1109 C 0 0 0 0 0 0 -6.1108 7.0384 8.1464 O 0 0 0 0 0 0 -5.8632 7.4080 5.7728 C 0 0 0 0 0 0 -6.4068 8.0379 4.6264 C 0 0 0 0 0 0 -5.8061 7.8921 3.3618 C 0 0 0 0 0 0 -4.6310 7.1110 3.2232 C 0 0 0 0 0 0 -4.1006 6.4611 4.3554 C 0 0 0 0 0 0 -4.7008 6.6116 5.6207 C 0 0 0 0 0 0 -4.1404 5.9735 6.6774 F 0 0 0 0 0 0 -2.9974 5.6829 4.2248 F 0 0 0 0 0 0 -3.9837 6.8698 1.9821 N 0 0 0 0 0 0 -3.5857 7.8083 1.0532 C 0 0 0 0 0 0 -3.9469 8.9812 0.9716 O 0 0 0 0 0 0 -2.7471 7.2146 0.2077 O 0 0 0 0 0 0 -2.1753 7.9754 -0.8453 C 0 0 0 0 0 0 -1.1340 7.1434 -1.6097 C 0 0 2 0 0 0 0.1092 6.8131 -0.7896 C 0 0 0 0 0 0 0.1777 6.0649 0.4012 C 0 0 0 0 0 0 1.4399 5.8770 1.0056 C 0 0 0 0 0 0 2.6058 6.4250 0.4207 C 0 0 0 0 0 0 2.5264 7.1657 -0.7791 C 0 0 0 0 0 0 1.2644 7.3477 -1.3718 C 0 0 0 0 0 0 0.8837 8.0399 -2.5947 C 0 0 0 0 0 0 -0.5016 7.9242 -2.7527 C 0 0 0 0 0 0 -1.1575 8.4881 -3.8630 C 0 0 0 0 0 0 -0.3822 9.1836 -4.8168 C 0 0 0 0 0 0 1.0184 9.3045 -4.6552 C 0 0 0 0 0 0 1.6648 8.7298 -3.5385 C 0 0 0 0 0 0 -6.3803 8.4850 2.3076 N 0 0 0 0 0 0 -9.1441 9.2940 8.0738 H 0 0 0 0 0 0 -8.6989 7.7003 8.6930 H 0 0 0 0 0 0 -7.6647 9.1009 9.0201 H 0 0 0 0 0 0 -7.3030 8.6355 4.7078 H 0 0 0 0 0 0 -3.5069 5.9878 1.8925 H 0 0 0 0 0 0 -1.7094 8.8785 -0.4470 H 0 0 0 0 0 0 -2.9698 8.2921 -1.5222 H 0 0 0 0 0 0 -1.5742 6.2247 -1.9985 H 0 0 0 0 0 0 -0.7115 5.6443 0.8468 H 0 0 0 0 0 0 1.5160 5.3097 1.9222 H 0 0 0 0 0 0 3.5652 6.2729 0.8935 H 0 0 0 0 0 0 3.4143 7.5807 -1.2326 H 0 0 0 0 0 0 -2.2266 8.3942 -3.9860 H 0 0 0 0 0 0 -0.8620 9.6270 -5.6775 H 0 0 0 0 0 0 1.5993 9.8389 -5.3929 H 0 0 0 0 0 0 2.7339 8.8161 -3.4129 H 0 0 0 0 0 0 -5.7124 8.7152 1.5730 H 0 0 0 0 0 0 -7.0166 9.2449 2.4912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC04268523 > 18_ANS_17_19_26_39 > -11.9677 > 0.000103209 > 1 > 18_ANS_17_19_26_39 > 18_ANS_17_19_26_39 > ZINC04268523-5328 $$$$ ZINC04268529 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 10.9179 -1.0567 -0.1520 C 0 0 0 0 0 0 10.5243 0.2489 0.4795 C 0 0 0 0 0 0 11.2011 0.8363 1.5249 C 0 0 0 0 0 0 10.4667 2.3473 2.0079 S 0 0 0 0 0 0 9.2331 2.1949 0.7931 C 0 0 0 0 0 0 9.3998 1.0381 0.0710 C 0 0 0 0 0 0 8.4016 0.7794 -1.0114 C 0 0 0 0 0 0 8.4140 -0.2124 -1.7377 O 0 0 0 0 0 0 7.4655 1.7348 -1.1350 N 0 0 0 0 0 0 6.7528 1.6040 -1.8325 H 0 0 0 0 0 0 7.4192 2.8742 -0.3161 C 0 0 0 0 0 0 8.2540 3.1577 0.6428 N 0 0 0 0 0 0 6.2605 3.7830 -0.6907 C 0 0 1 0 0 0 6.2218 4.5591 0.0755 H 0 0 0 0 0 0 6.4967 4.4598 -2.0543 C 0 0 0 0 0 0 4.6551 2.9150 -0.6741 S 0 0 0 0 0 0 3.5698 4.2552 -0.2950 C 0 0 0 0 0 0 3.8530 5.5713 -0.2551 N 0 0 0 0 0 0 2.6584 6.2694 0.0873 N 0 0 0 0 0 0 1.7413 5.3485 0.2302 C 0 0 0 0 0 0 2.2844 4.1483 0.0015 N 0 0 0 0 0 0 1.3667 3.1707 0.1393 C 0 0 0 0 0 0 1.4228 1.7862 0.0126 C 0 0 0 0 0 0 0.2117 1.0992 0.2445 C 0 0 0 0 0 0 -0.9756 1.7862 0.5833 C 0 0 0 0 0 0 -1.0113 3.1927 0.7073 C 0 0 0 0 0 0 0.1855 3.8633 0.4776 C 0 0 0 0 0 0 0.4387 5.2107 0.5285 N 0 0 0 0 0 0 -0.2514 5.9104 0.7517 H 0 0 0 0 0 0 12.4174 0.3362 2.2328 C 0 0 0 0 0 0 11.1306 -0.9291 -1.2136 H 0 0 0 0 0 0 11.8051 -1.4919 0.3063 H 0 0 0 0 0 0 10.1155 -1.7898 -0.0665 H 0 0 0 0 0 0 5.7131 5.1834 -2.2789 H 0 0 0 0 0 0 7.4436 5.0016 -2.0624 H 0 0 0 0 0 0 6.5196 3.7379 -2.8710 H 0 0 0 0 0 0 2.3290 1.2585 -0.2454 H 0 0 0 0 0 0 0.1932 0.0218 0.1612 H 0 0 0 0 0 0 -1.8809 1.2207 0.7528 H 0 0 0 0 0 0 -1.9245 3.7080 0.9673 H 0 0 0 0 0 0 12.7239 1.0216 3.0234 H 0 0 0 0 0 0 12.2281 -0.6354 2.6892 H 0 0 0 0 0 0 13.2529 0.2314 1.5406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC04268529 > 13_R_16_11_15_14 > -1.74757 > 7.71421e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04268529-5329 $$$$ ZINC04268529 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 11.0144 -1.1618 -0.0023 C 0 0 0 0 0 0 10.6626 0.2301 0.4468 C 0 0 0 0 0 0 11.4653 1.0074 1.2575 C 0 0 0 0 0 0 10.8095 2.5816 1.6193 S 0 0 0 0 0 0 9.3802 2.2479 0.6657 C 0 0 0 0 0 0 9.4416 0.9432 0.0930 C 0 0 0 0 0 0 8.3122 0.6194 -0.6954 C 0 0 0 0 0 0 8.2266 -0.5874 -1.3168 O 0 0 0 0 0 0 7.3106 1.4995 -0.8474 N 0 0 0 0 0 0 8.9939 -1.0969 -1.1184 H 0 0 0 0 0 0 7.3770 2.6825 -0.2348 C 0 0 0 0 0 0 8.3711 3.1493 0.5184 N 0 0 0 0 0 0 6.2248 3.6490 -0.4845 C 0 0 1 0 0 0 6.3003 4.4351 0.2682 H 0 0 0 0 0 0 6.3350 4.2895 -1.8768 C 0 0 0 0 0 0 4.6245 2.8023 -0.2397 S 0 0 0 0 0 0 3.5800 4.1903 0.0459 C 0 0 0 0 0 0 3.9264 5.4837 0.1992 N 0 0 0 0 0 0 2.7353 6.2382 0.4093 N 0 0 0 0 0 0 1.7583 5.3699 0.3737 C 0 0 0 0 0 0 2.2616 4.1507 0.1572 N 0 0 0 0 0 0 1.2817 3.2263 0.1126 C 0 0 0 0 0 0 1.2796 1.8487 -0.0831 C 0 0 0 0 0 0 0.0124 1.2276 -0.0595 C 0 0 0 0 0 0 -1.1717 1.9696 0.1504 C 0 0 0 0 0 0 -1.1478 3.3682 0.3468 C 0 0 0 0 0 0 0.1042 3.9738 0.3222 C 0 0 0 0 0 0 0.4210 5.2993 0.4816 N 0 0 0 0 0 0 -0.2543 6.0291 0.6443 H 0 0 0 0 0 0 12.7946 0.6328 1.8288 C 0 0 0 0 0 0 11.0836 -1.2218 -1.0890 H 0 0 0 0 0 0 11.9744 -1.4954 0.3919 H 0 0 0 0 0 0 10.2702 -1.8858 0.3315 H 0 0 0 0 0 0 5.5397 5.0128 -2.0520 H 0 0 0 0 0 0 7.2866 4.8100 -1.9844 H 0 0 0 0 0 0 6.2804 3.5310 -2.6580 H 0 0 0 0 0 0 2.1838 1.2799 -0.2442 H 0 0 0 0 0 0 -0.0518 0.1588 -0.2061 H 0 0 0 0 0 0 -2.1211 1.4536 0.1607 H 0 0 0 0 0 0 -2.0590 3.9260 0.5061 H 0 0 0 0 0 0 13.2094 1.4406 2.4326 H 0 0 0 0 0 0 12.7091 -0.2469 2.4669 H 0 0 0 0 0 0 13.5096 0.4115 1.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC04268529 > 13_R_16_11_15_14 > -33.0279 > 8.2751e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04268529-5330 $$$$ ZINC04268529 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 11.0123 -1.2389 0.3683 C 0 0 0 0 0 0 10.7694 0.2351 0.5362 C 0 0 0 0 0 0 11.7297 1.1282 0.9687 C 0 0 0 0 0 0 11.1171 2.7662 1.0529 S 0 0 0 0 0 0 9.5653 2.2298 0.5022 C 0 0 0 0 0 0 9.5183 0.8871 0.2690 C 0 0 0 0 0 0 8.2043 0.3147 -0.2176 C 0 0 0 0 0 0 8.1063 -0.8906 -0.4424 O 0 0 0 0 0 0 7.1243 1.1962 -0.4013 N 0 0 0 0 0 0 8.5496 4.0277 0.4891 H 0 0 0 0 0 0 7.2847 2.4632 -0.1390 C 0 0 0 0 0 0 8.4658 3.0386 0.3059 N 0 0 0 0 0 0 6.1565 3.4697 -0.3376 C 0 0 1 0 0 0 6.1691 4.1103 0.5445 H 0 0 0 0 0 0 6.4171 4.3453 -1.5763 C 0 0 0 0 0 0 4.4889 2.7308 -0.4090 S 0 0 0 0 0 0 3.5008 4.0980 0.1091 C 0 0 0 0 0 0 3.9037 5.3256 0.4950 N 0 0 0 0 0 0 2.7446 6.0888 0.8208 N 0 0 0 0 0 0 1.7295 5.2900 0.6170 C 0 0 0 0 0 0 2.1802 4.1050 0.1936 N 0 0 0 0 0 0 1.1600 3.2526 -0.0273 C 0 0 0 0 0 0 1.0987 1.9327 -0.4632 C 0 0 0 0 0 0 -0.1960 1.3803 -0.5670 C 0 0 0 0 0 0 -1.3490 2.1314 -0.2456 C 0 0 0 0 0 0 -1.2649 3.4706 0.1955 C 0 0 0 0 0 0 0.0140 4.0085 0.2957 C 0 0 0 0 0 0 0.3881 5.2677 0.6924 N 0 0 0 0 0 0 -0.2563 5.9893 0.9734 H 0 0 0 0 0 0 13.1470 0.8425 1.3454 C 0 0 0 0 0 0 10.8400 -1.5491 -0.6626 H 0 0 0 0 0 0 12.0309 -1.5269 0.6255 H 0 0 0 0 0 0 10.3429 -1.8207 1.0023 H 0 0 0 0 0 0 5.6477 5.1078 -1.6951 H 0 0 0 0 0 0 7.3750 4.8616 -1.5140 H 0 0 0 0 0 0 6.4252 3.7411 -2.4842 H 0 0 0 0 0 0 1.9794 1.3571 -0.7088 H 0 0 0 0 0 0 -0.3060 0.3582 -0.9004 H 0 0 0 0 0 0 -2.3211 1.6689 -0.3394 H 0 0 0 0 0 0 -2.1527 4.0358 0.4389 H 0 0 0 0 0 0 13.6670 1.7514 1.6491 H 0 0 0 0 0 0 13.1929 0.1394 2.1773 H 0 0 0 0 0 0 13.6924 0.4122 0.5053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC04268529 > 13_R_16_11_15_14 > 5.53573 > 8.61546e-05 > 1 > 13_R_16_11_15_14 > 13_R_16_11_15_14 > ZINC04268529-5331 $$$$ ZINC04268949 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -14.5101 -2.9916 -0.8479 C 0 0 0 0 0 0 -13.1958 -2.6883 -1.2934 O 0 0 0 0 0 0 -12.4551 -1.7835 -0.5677 C 0 0 0 0 0 0 -12.9144 -1.1279 0.6016 C 0 0 0 0 0 0 -12.0833 -0.2149 1.2799 C 0 0 0 0 0 0 -10.7821 0.0726 0.8217 C 0 0 0 0 0 0 -10.3343 -0.5942 -0.3550 C 0 0 0 0 0 0 -11.1578 -1.5074 -1.0385 C 0 0 0 0 0 0 -8.6915 -0.0826 -0.7356 S 0 0 0 0 0 0 -8.7386 0.9634 0.6870 C 0 0 0 0 0 0 -9.8723 0.9484 1.3996 N 0 0 0 0 0 0 -7.6136 1.7578 1.0175 N 0 0 0 0 0 0 -7.4196 2.6160 2.0344 C 0 0 0 0 0 0 -8.2422 2.8737 2.9089 O 0 0 0 0 0 0 -6.0587 3.3120 2.0815 C 0 0 0 0 0 0 -4.9119 2.8559 0.7334 S 0 0 0 0 0 0 -3.5478 3.8696 1.2013 C 0 0 0 0 0 0 -3.4625 4.7028 2.2552 N 0 0 0 0 0 0 -2.1731 5.3106 2.2311 N 0 0 0 0 0 0 -1.5694 4.8156 1.1822 C 0 0 0 0 0 0 -2.3892 3.9562 0.5681 N 0 0 0 0 0 0 -1.8003 3.4238 -0.5212 C 0 0 0 0 0 0 -2.2190 2.5028 -1.4765 C 0 0 0 0 0 0 -1.2820 2.1983 -2.4872 C 0 0 0 0 0 0 -0.0029 2.7980 -2.5155 C 0 0 0 0 0 0 0.4028 3.7310 -1.5357 C 0 0 0 0 0 0 -0.5254 4.0264 -0.5428 C 0 0 0 0 0 0 -0.4024 4.8849 0.5204 N 0 0 0 0 0 0 0.4209 5.4321 0.7169 H 0 0 0 0 0 0 -14.5015 -3.4323 0.1499 H 0 0 0 0 0 0 -15.1458 -2.1051 -0.8473 H 0 0 0 0 0 0 -14.9602 -3.7183 -1.5243 H 0 0 0 0 0 0 -13.9016 -1.3083 0.9994 H 0 0 0 0 0 0 -12.4340 0.2837 2.1702 H 0 0 0 0 0 0 -10.7967 -2.0004 -1.9280 H 0 0 0 0 0 0 -6.8217 1.6764 0.3975 H 0 0 0 0 0 0 -5.5932 3.0836 3.0410 H 0 0 0 0 0 0 -6.2271 4.3894 2.0600 H 0 0 0 0 0 0 -3.1959 2.0433 -1.4569 H 0 0 0 0 0 0 -1.5497 1.4894 -3.2578 H 0 0 0 0 0 0 0.6841 2.5362 -3.3077 H 0 0 0 0 0 0 1.3832 4.1837 -1.5667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC04268949 > -1.92728 > 0.000127163 > 1 > ZINC04268949-5332 $$$$ ZINC04270367 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5733 3.8065 3.2258 C 0 0 0 0 0 0 -0.3669 3.0818 3.3139 C 0 0 0 0 0 0 0.1328 2.4072 2.1815 C 0 0 0 0 0 0 -0.5791 2.4619 0.9675 C 0 0 0 0 0 0 -1.7843 3.1857 0.8741 C 0 0 0 0 0 0 -2.2818 3.8599 2.0078 C 0 0 0 0 0 0 0.0525 1.5817 -0.4598 S 0 0 0 0 0 0 1.5193 1.6691 -0.4738 O 0 0 0 0 0 0 -0.7497 1.9052 -1.6490 O 0 0 0 0 0 0 -0.2790 -0.0692 -0.0930 N 0 0 0 0 0 0 -1.4204 -0.6306 0.3414 C 0 0 0 0 0 0 -2.6852 -0.1124 -0.0110 C 0 0 0 0 0 0 -3.8601 -0.7161 0.4743 C 0 0 0 0 0 0 -3.7808 -1.8505 1.3043 C 0 0 0 0 0 0 -2.5200 -2.3969 1.6404 C 0 0 0 0 0 0 -1.3473 -1.7739 1.1622 C 0 0 0 0 0 0 -2.4056 -3.5983 2.5326 C 0 0 0 0 0 0 -1.4531 -3.7022 3.3026 O 0 0 0 0 0 0 -3.3520 -4.5273 2.3271 N 0 0 0 0 0 0 -3.5736 -5.7466 3.0078 C 0 0 0 0 0 0 -2.9495 -6.1129 4.1320 N 0 0 0 0 0 0 -3.3835 -7.3590 4.5843 C 0 0 0 0 0 0 -4.3548 -7.9263 3.8017 C 0 0 0 0 0 0 -4.7613 -6.9167 2.4412 S 0 0 0 0 0 0 -4.9869 -9.2516 4.0694 C 0 0 0 0 0 0 -4.1614 -10.0743 5.0811 C 0 0 0 0 0 0 -3.6566 -9.2125 6.2621 C 0 0 0 0 0 0 -2.8032 -8.0078 5.8042 C 0 0 0 0 0 0 -1.9554 4.3237 4.0948 H 0 0 0 0 0 0 0.1746 3.0429 4.2484 H 0 0 0 0 0 0 1.0556 1.8478 2.2332 H 0 0 0 0 0 0 -2.3175 3.2192 -0.0650 H 0 0 0 0 0 0 -3.2052 4.4174 1.9427 H 0 0 0 0 0 0 0.5638 -0.5963 0.0650 H 0 0 0 0 0 0 -2.7698 0.7482 -0.6582 H 0 0 0 0 0 0 -4.8229 -0.3031 0.2098 H 0 0 0 0 0 0 -4.6936 -2.2847 1.6866 H 0 0 0 0 0 0 -0.3865 -2.1841 1.4425 H 0 0 0 0 0 0 -3.9873 -4.3294 1.5739 H 0 0 0 0 0 0 -5.9894 -9.0887 4.4664 H 0 0 0 0 0 0 -5.1080 -9.8099 3.1404 H 0 0 0 0 0 0 -4.7452 -10.9222 5.4412 H 0 0 0 0 0 0 -3.2946 -10.4960 4.5700 H 0 0 0 0 0 0 -4.5268 -8.8360 6.8015 H 0 0 0 0 0 0 -3.0960 -9.8188 6.9740 H 0 0 0 0 0 0 -2.7063 -7.2862 6.6161 H 0 0 0 0 0 0 -1.7923 -8.3481 5.5785 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04270367 > -16.2462 > 6.16437e-05 > 1 > ZINC04270367-5333 $$$$ ZINC04271810 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1182 -2.8558 0.2484 C 0 0 0 0 0 0 -1.0854 -2.1786 0.5017 C 0 0 0 0 0 0 -1.1484 -0.7793 0.3694 C 0 0 0 0 0 0 -0.0146 -0.0240 -0.0349 C 0 0 0 0 0 0 1.2047 -0.7242 -0.2611 C 0 0 0 0 0 0 1.2598 -2.1274 -0.1256 C 0 0 0 0 0 0 2.4879 0.0002 -0.6277 C 0 0 0 0 0 0 2.2609 1.4611 -1.0129 C 0 0 0 0 0 0 1.2317 2.1246 -0.0925 C 0 0 0 0 0 0 -0.0610 1.4158 -0.1608 N 0 0 0 0 0 0 -1.2071 2.1050 -0.4378 C 0 0 0 0 0 0 -2.2054 1.5798 -0.9347 O 0 0 0 0 0 0 -1.2608 3.6136 -0.1568 C 0 0 0 0 0 0 -2.9366 4.2774 0.0885 S 0 0 0 0 0 0 -2.5719 6.0464 0.3735 C 0 0 0 0 0 0 -1.3571 6.5099 0.3807 N 0 0 0 0 0 0 -1.1250 7.8662 0.6027 C 0 0 0 0 0 0 0.0121 8.3316 0.6160 O 0 0 0 0 0 0 -2.2932 8.7164 0.8203 C 0 0 0 0 0 0 -3.5391 8.1991 0.8059 C 0 0 0 0 0 0 -3.7321 6.8258 0.5799 N 0 0 0 0 0 0 -5.0017 6.3535 0.5818 C 0 0 0 0 0 0 -5.7378 6.2856 -0.6220 C 0 0 0 0 0 0 -7.0578 5.7935 -0.6183 C 0 0 0 0 0 0 -7.6479 5.3681 0.5866 C 0 0 0 0 0 0 -6.9194 5.4336 1.7890 C 0 0 0 0 0 0 -5.5991 5.9248 1.7880 C 0 0 0 0 0 0 -8.9174 4.9006 0.5899 F 0 0 0 0 0 0 -4.5901 9.0794 1.0205 N 0 0 0 0 0 0 0.1679 -3.9302 0.3500 H 0 0 0 0 0 0 -1.9646 -2.7306 0.8004 H 0 0 0 0 0 0 -2.0916 -0.3020 0.5910 H 0 0 0 0 0 0 2.1869 -2.6530 -0.3032 H 0 0 0 0 0 0 2.9923 -0.5264 -1.4389 H 0 0 0 0 0 0 3.1501 -0.0487 0.2376 H 0 0 0 0 0 0 1.8904 1.5058 -2.0383 H 0 0 0 0 0 0 3.2063 2.0047 -1.0026 H 0 0 0 0 0 0 1.1862 3.1744 -0.3780 H 0 0 0 0 0 0 1.5824 2.1035 0.9403 H 0 0 0 0 0 0 -0.6898 3.8400 0.7438 H 0 0 0 0 0 0 -0.8020 4.1422 -0.9923 H 0 0 0 0 0 0 -2.1302 9.7701 0.9927 H 0 0 0 0 0 0 -5.2865 6.6063 -1.5499 H 0 0 0 0 0 0 -7.6197 5.7369 -1.5387 H 0 0 0 0 0 0 -7.3760 5.1027 2.7099 H 0 0 0 0 0 0 -5.0415 5.9700 2.7123 H 0 0 0 0 0 0 -5.5509 8.7650 1.0067 H 0 0 0 0 0 0 -4.4529 10.0695 1.1639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04271810 > 55.8419 > 5.46271e-05 > 1 > ZINC04271810-5334 $$$$ ZINC04272771 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.0656 -3.4264 -3.8872 C 0 0 0 0 0 0 -7.7439 -2.7052 -2.8315 N 0 0 0 0 0 0 -7.1932 -2.0750 -1.7245 C 0 0 0 0 0 0 -8.3015 -1.5403 -1.0413 C 0 0 0 0 0 0 -9.4445 -1.9079 -1.8213 C 0 0 0 0 0 0 -9.1002 -2.5995 -2.8831 N 0 0 0 0 0 0 -7.9874 -0.8448 0.1327 C 0 0 0 0 0 0 -6.7002 -0.7401 0.5031 N 0 0 0 0 0 0 -5.7437 -1.2973 -0.2387 C 0 0 0 0 0 0 -5.8903 -1.9821 -1.3677 N 0 0 0 0 0 0 -4.4365 -1.1394 0.2157 N 0 0 0 0 0 0 -4.0742 -0.2267 1.2988 C 0 0 0 0 0 0 -3.6009 1.1247 0.7300 C 0 0 0 0 0 0 -2.5351 0.9734 -0.2713 N 0 0 0 0 0 0 -2.7657 -0.0909 -1.2603 C 0 0 0 0 0 0 -3.2625 -1.3989 -0.6164 C 0 0 0 0 0 0 -1.5405 1.8840 -0.4052 C 0 0 0 0 0 0 -0.2532 1.4877 -0.8371 C 0 0 0 0 0 0 0.7827 2.4324 -0.9758 C 0 0 0 0 0 0 0.5441 3.7881 -0.6837 C 0 0 0 0 0 0 -0.7307 4.1956 -0.2506 C 0 0 0 0 0 0 -1.7645 3.2496 -0.1108 C 0 0 0 0 0 0 -1.0270 5.8569 0.1080 Cl 0 0 0 0 0 0 -8.9199 -0.2642 0.9026 N 0 0 0 0 0 0 -8.7385 0.2531 2.2442 C 0 0 0 0 0 0 -10.0101 0.9901 2.6718 C 0 0 0 0 0 0 -11.1228 0.1433 2.4308 O 0 0 0 0 0 0 -7.4496 -4.4449 -3.9427 H 0 0 0 0 0 0 -7.2311 -2.9239 -4.8399 H 0 0 0 0 0 0 -5.9943 -3.4623 -3.6865 H 0 0 0 0 0 0 -10.4865 -1.6892 -1.6376 H 0 0 0 0 0 0 -3.2720 -0.6793 1.8820 H 0 0 0 0 0 0 -4.8941 -0.0748 2.0012 H 0 0 0 0 0 0 -3.2595 1.7485 1.5572 H 0 0 0 0 0 0 -4.4434 1.6437 0.2704 H 0 0 0 0 0 0 -3.5158 0.2655 -1.9680 H 0 0 0 0 0 0 -1.8770 -0.2986 -1.8543 H 0 0 0 0 0 0 -2.4762 -1.8234 0.0080 H 0 0 0 0 0 0 -3.4596 -2.1459 -1.3855 H 0 0 0 0 0 0 -0.0377 0.4506 -1.0452 H 0 0 0 0 0 0 1.7620 2.1142 -1.3016 H 0 0 0 0 0 0 1.3360 4.5154 -0.7887 H 0 0 0 0 0 0 -2.7364 3.5920 0.2098 H 0 0 0 0 0 0 -9.8965 -0.4544 0.7162 H 0 0 0 0 0 0 -8.5313 -0.5802 2.9172 H 0 0 0 0 0 0 -7.8752 0.9196 2.2795 H 0 0 0 0 0 0 -9.9591 1.2565 3.7287 H 0 0 0 0 0 0 -10.1273 1.9165 2.1067 H 0 0 0 0 0 0 -11.9000 0.5618 2.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04272771 > -119.077 > 0.000118908 > 1 > ZINC04272771-5335 $$$$ ZINC04273460 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.5531 2.4929 -3.0183 C 0 0 0 0 0 0 -1.2328 2.9382 -1.7112 C 0 0 0 0 0 0 -1.2845 1.8368 -0.7202 N 0 0 0 0 0 0 -0.0798 1.4739 -0.0241 C 0 0 0 0 0 0 1.1163 2.2324 -0.1283 C 0 0 0 0 0 0 2.2665 1.8706 0.5966 C 0 0 0 0 0 0 2.2407 0.7474 1.4389 C 0 0 0 0 0 0 1.0657 -0.0169 1.5436 C 0 0 0 0 0 0 -0.0911 0.3353 0.8081 C 0 0 0 0 0 0 -1.3272 -0.4573 0.8650 C 0 0 0 0 0 0 -2.4959 -0.0271 0.3009 C 0 0 0 0 0 0 -2.4986 1.2758 -0.4234 C 0 0 0 0 0 0 -3.5326 1.8974 -0.6879 O 0 0 0 0 0 0 -3.7371 -0.9012 0.2251 C 0 0 0 0 0 0 -4.6197 -0.7023 -0.6803 N 0 0 0 0 0 0 -5.7245 -1.6068 -0.7777 N 0 0 0 0 0 0 -5.9601 -2.0941 -1.9381 C 0 0 0 0 0 0 -7.1019 -2.9612 -2.2435 C 0 0 0 0 0 0 -8.1345 -3.4417 -1.4164 C 0 0 0 0 0 0 -9.1222 -4.2721 -1.9956 C 0 0 0 0 0 0 -9.0689 -4.6069 -3.3713 C 0 0 0 0 0 0 -8.0269 -4.1156 -4.1905 C 0 0 0 0 0 0 -7.0581 -3.2921 -3.5901 C 0 0 0 0 0 0 -5.9405 -2.6886 -4.1736 N 0 0 0 0 0 0 -5.2263 -1.9835 -3.2830 C 0 0 0 0 0 0 -4.1594 -1.4170 -3.5199 O 0 0 0 0 0 0 -10.2844 -5.6221 -4.0527 Cl 0 0 0 0 0 0 -3.9071 -2.0297 1.2555 C 0 0 0 0 0 0 -1.1320 -1.6791 1.3969 O 0 0 0 0 0 0 0.4687 2.1501 -2.8576 H 0 0 0 0 0 0 -1.1064 1.6758 -3.4834 H 0 0 0 0 0 0 -0.5173 3.3139 -3.7346 H 0 0 0 0 0 0 -2.2167 3.3243 -1.9809 H 0 0 0 0 0 0 -0.7368 3.8084 -1.2844 H 0 0 0 0 0 0 1.1876 3.1066 -0.7553 H 0 0 0 0 0 0 3.1683 2.4594 0.5089 H 0 0 0 0 0 0 3.1205 0.4682 2.0004 H 0 0 0 0 0 0 1.0650 -0.8818 2.1907 H 0 0 0 0 0 0 -8.1675 -3.1764 -0.3691 H 0 0 0 0 0 0 -9.9272 -4.6545 -1.3845 H 0 0 0 0 0 0 -7.9851 -4.3690 -5.2397 H 0 0 0 0 0 0 -5.6807 -2.7943 -5.1409 H 0 0 0 0 0 0 -4.9563 -2.2091 1.4900 H 0 0 0 0 0 0 -3.4814 -2.9610 0.8825 H 0 0 0 0 0 0 -3.4602 -1.7609 2.2120 H 0 0 0 0 0 0 -1.9366 -2.1669 1.3177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04273460 > 110.908 > 8.40527e-05 > 1 > ZINC04273460-5336 $$$$ ZINC04273724 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.4075 0.8645 -0.2820 C 0 0 0 0 0 0 0.3955 1.9457 0.1688 O 0 0 0 0 0 0 -0.2324 3.0297 0.7372 C 0 0 0 0 0 0 -1.6379 3.1430 0.9055 C 0 0 0 0 0 0 -2.2038 4.2918 1.4998 C 0 0 0 0 0 0 -1.3810 5.3481 1.9370 C 0 0 0 0 0 0 0.0262 5.2202 1.7616 C 0 0 0 0 0 0 0.5991 4.0809 1.1713 C 0 0 0 0 0 0 0.5301 6.3991 2.2833 N 0 0 0 0 0 0 1.4875 6.7015 2.3499 H 0 0 0 0 0 0 -0.5144 7.1205 2.7125 C 0 0 0 0 0 0 -1.7052 6.5520 2.5380 N 0 0 0 0 0 0 -0.2506 8.6949 3.4425 S 0 0 0 0 0 0 -1.9882 9.1402 3.7964 C 0 0 0 0 0 0 -2.2346 10.4844 4.4580 C 0 0 0 0 0 0 -1.0614 11.1998 4.7038 N 0 0 0 0 0 0 -0.1791 10.7921 4.4373 H 0 0 0 0 0 0 -1.0502 12.4085 5.2797 C 0 0 0 0 0 0 -0.0102 13.0289 5.4910 O 0 0 0 0 0 0 -2.4003 12.9526 5.6495 C 0 0 0 0 0 0 -2.5412 14.2125 6.2622 C 0 0 0 0 0 0 -3.8250 14.7055 6.6022 C 0 0 0 0 0 0 -4.9696 13.9226 6.3219 C 0 0 0 0 0 0 -4.8165 12.6549 5.7044 C 0 0 0 0 0 0 -3.5408 12.1640 5.3661 C 0 0 0 0 0 0 -3.4280 10.9018 4.7545 N 0 0 0 0 0 0 -6.1927 14.4554 6.6759 O 0 0 0 0 0 0 -7.3636 13.6988 6.4102 C 0 0 0 0 0 0 -4.0353 15.9294 7.2035 O 0 0 0 0 0 0 -2.9087 16.7409 7.4988 C 0 0 0 0 0 0 0.2346 0.0911 -0.7034 H 0 0 0 0 0 0 -1.0990 1.1807 -1.0641 H 0 0 0 0 0 0 -0.9687 0.4157 0.5386 H 0 0 0 0 0 0 -2.3069 2.3583 0.5853 H 0 0 0 0 0 0 -3.2720 4.3735 1.6255 H 0 0 0 0 0 0 1.6672 3.9973 1.0446 H 0 0 0 0 0 0 -2.5468 9.1164 2.8598 H 0 0 0 0 0 0 -2.4189 8.3658 4.4325 H 0 0 0 0 0 0 -1.6467 14.7828 6.4615 H 0 0 0 0 0 0 -5.6710 12.0363 5.4788 H 0 0 0 0 0 0 -7.4848 13.5136 5.3421 H 0 0 0 0 0 0 -7.3542 12.7484 6.9453 H 0 0 0 0 0 0 -8.2359 14.2580 6.7481 H 0 0 0 0 0 0 -3.2458 17.6653 7.9674 H 0 0 0 0 0 0 -2.2323 16.2457 8.1967 H 0 0 0 0 0 0 -2.3631 17.0107 6.5936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04273724 > -50.5071 > 0.000151665 > 1 > ZINC04273724-5337 $$$$ ZINC04273724 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.7261 0.6154 0.4487 C 0 0 0 0 0 0 -1.2920 1.6486 1.2451 O 0 0 0 0 0 0 -0.8529 2.9393 1.0662 C 0 0 0 0 0 0 0.1415 3.3191 0.1272 C 0 0 0 0 0 0 0.5563 4.6618 -0.0160 C 0 0 0 0 0 0 -0.0584 5.5970 0.8099 C 0 0 0 0 0 0 -1.0469 5.2285 1.7450 C 0 0 0 0 0 0 -1.4605 3.9088 1.8919 C 0 0 0 0 0 0 -1.4398 6.4001 2.3933 N 0 0 0 0 0 0 -2.1367 6.4738 3.1226 H 0 0 0 0 0 0 -0.7329 7.4479 1.8890 C 0 0 0 0 0 0 -0.8507 9.1379 2.3642 S 0 0 0 0 0 0 -2.1128 9.2417 3.6788 C 0 0 0 0 0 0 -2.4021 10.6167 4.2636 C 0 0 0 0 0 0 -1.6400 11.6396 3.6975 N 0 0 0 0 0 0 -0.9744 11.4307 2.9719 H 0 0 0 0 0 0 -1.7464 12.9202 4.0752 C 0 0 0 0 0 0 -1.0675 13.8072 3.5658 O 0 0 0 0 0 0 -2.7504 13.1862 5.1593 C 0 0 0 0 0 0 -2.9675 14.4863 5.6544 C 0 0 0 0 0 0 -3.9200 14.7135 6.6777 C 0 0 0 0 0 0 -4.6547 13.6241 7.2017 C 0 0 0 0 0 0 -4.4286 12.3184 6.6963 C 0 0 0 0 0 0 -3.4818 12.0908 5.6787 C 0 0 0 0 0 0 -3.2832 10.7816 5.2007 N 0 0 0 0 0 0 -5.5674 13.9094 8.1964 O 0 0 0 0 0 0 -6.3263 12.8461 8.7507 C 0 0 0 0 0 0 -4.1838 15.9586 7.2091 O 0 0 0 0 0 0 -3.4665 17.0770 6.7090 C 0 0 0 0 0 0 -1.1838 -0.3369 0.7177 H 0 0 0 0 0 0 0.3475 0.5217 0.6178 H 0 0 0 0 0 0 -0.9135 0.7800 -0.6133 H 0 0 0 0 0 0 0.6097 2.5788 -0.5077 H 0 0 0 0 0 0 1.3168 4.9227 -0.7402 H 0 0 0 0 0 0 -2.2159 3.5981 2.6004 H 0 0 0 0 0 0 -3.0490 8.8418 3.2874 H 0 0 0 0 0 0 -1.8095 8.5880 4.4974 H 0 0 0 0 0 0 -2.3904 15.2957 5.2331 H 0 0 0 0 0 0 -4.9766 11.4722 7.0800 H 0 0 0 0 0 0 -6.9456 12.3618 7.9947 H 0 0 0 0 0 0 -5.6843 12.1035 9.2261 H 0 0 0 0 0 0 -6.9926 13.2432 9.5165 H 0 0 0 0 0 0 -3.7934 17.9755 7.2323 H 0 0 0 0 0 0 -2.3939 16.9708 6.8765 H 0 0 0 0 0 0 -3.6549 17.2290 5.6454 H 0 0 0 0 0 0 0.1057 6.9750 0.9309 N 0 3 0 0 0 0 0.7397 7.5645 0.4051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04273724 > -3.8321 > 0.000119911 > 1 > ZINC04273724-5338 $$$$ ZINC04273724 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0814 0.7396 0.1375 C 0 0 0 0 0 0 -0.7067 1.3863 1.2387 O 0 0 0 0 0 0 -0.7398 2.7607 1.2689 C 0 0 0 0 0 0 -0.1847 3.5928 0.2617 C 0 0 0 0 0 0 -0.2463 5.0019 0.3418 C 0 0 0 0 0 0 -0.8791 5.5370 1.4590 C 0 0 0 0 0 0 -1.4329 4.7176 2.4637 C 0 0 0 0 0 0 -1.3763 3.3300 2.3920 C 0 0 0 0 0 0 -1.9784 5.5749 3.4184 N 0 0 0 0 0 0 -2.4547 5.3139 4.2731 H 0 0 0 0 0 0 -1.7784 6.8621 3.0345 C 0 0 0 0 0 0 -2.3047 8.2743 3.9435 S 0 0 0 0 0 0 -1.7752 9.7196 2.9690 C 0 0 0 0 0 0 -2.1042 11.0895 3.5318 C 0 0 0 0 0 0 -1.7418 12.1450 2.8714 N 0 0 0 0 0 0 -3.0350 10.2292 5.1989 H 0 0 0 0 0 0 -2.0583 13.3988 3.4135 C 0 0 0 0 0 0 -1.7568 14.4553 2.8614 O 0 0 0 0 0 0 -2.8033 13.4449 4.7358 C 0 0 0 0 0 0 -3.1584 14.6645 5.3469 C 0 0 0 0 0 0 -3.8540 14.6748 6.5821 C 0 0 0 0 0 0 -4.1949 13.4513 7.2069 C 0 0 0 0 0 0 -3.8369 12.2252 6.5909 C 0 0 0 0 0 0 -3.1461 12.2284 5.3639 C 0 0 0 0 0 0 -2.7850 11.0939 4.7408 N 0 0 0 0 0 0 -4.8713 13.5331 8.4069 O 0 0 0 0 0 0 -5.2353 12.3339 9.0721 C 0 0 0 0 0 0 -4.2310 15.8307 7.2331 O 0 0 0 0 0 0 -3.9100 17.0812 6.6421 C 0 0 0 0 0 0 -0.1443 -0.3404 0.2724 H 0 0 0 0 0 0 0.9758 0.9996 0.0679 H 0 0 0 0 0 0 -0.5776 0.9813 -0.8034 H 0 0 0 0 0 0 0.3041 3.1600 -0.6009 H 0 0 0 0 0 0 0.1858 5.6104 -0.4414 H 0 0 0 0 0 0 -1.7932 2.6801 3.1490 H 0 0 0 0 0 0 -0.6945 9.6646 2.8317 H 0 0 0 0 0 0 -2.2230 9.6485 1.9769 H 0 0 0 0 0 0 -2.8883 15.5850 4.8527 H 0 0 0 0 0 0 -4.0877 11.2833 7.0513 H 0 0 0 0 0 0 -5.9105 11.7300 8.4646 H 0 0 0 0 0 0 -4.3578 11.7438 9.3391 H 0 0 0 0 0 0 -5.7579 12.5823 9.9959 H 0 0 0 0 0 0 -4.2772 17.8843 7.2810 H 0 0 0 0 0 0 -2.8316 17.2095 6.5400 H 0 0 0 0 0 0 -4.3836 17.1950 5.6661 H 0 0 0 0 0 0 -1.1126 6.8552 1.8475 N 0 3 0 0 0 0 -0.8395 7.6886 1.3432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04273724 > 4.6128 > 0.000131518 > 1 > ZINC04273724-5339 $$$$ ZINC04273876 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4514 12.8303 4.4198 C 0 0 0 0 0 0 -2.1983 13.2351 3.5798 C 0 0 0 0 0 0 -2.7185 14.1789 2.4593 C 0 0 0 0 0 0 -3.5412 15.0583 2.7022 O 0 0 0 0 0 0 -2.2306 14.0611 1.2242 N 0 0 0 0 0 0 -1.1548 13.2262 0.8850 C 0 0 0 0 0 0 -0.5041 13.4164 -0.3505 C 0 0 0 0 0 0 0.6177 12.6352 -0.6803 C 0 0 0 0 0 0 1.0955 11.6776 0.2320 C 0 0 0 0 0 0 0.4374 11.4820 1.4612 C 0 0 0 0 0 0 -0.7243 12.2303 1.7899 C 0 0 0 0 0 0 -1.4549 12.0546 3.0209 N 0 0 0 0 0 0 -1.4305 10.8666 3.6843 C 0 0 0 0 0 0 -1.3428 10.7901 4.9106 O 0 0 0 0 0 0 -1.4810 9.5591 2.8858 C 0 0 0 0 0 0 -2.7730 8.4223 3.4748 S 0 0 0 0 0 0 -2.4174 7.0539 2.4397 C 0 0 0 0 0 0 -3.0575 5.8924 2.6290 N 0 0 0 0 0 0 -3.7431 5.7474 3.3512 H 0 0 0 0 0 0 -2.5870 5.0049 1.6773 C 0 0 0 0 0 0 -2.8587 3.6624 1.3629 C 0 0 0 0 0 0 -2.1770 3.0462 0.2949 C 0 0 0 0 0 0 -1.2257 3.7970 -0.4452 C 0 0 0 0 0 0 -0.9598 5.1452 -0.1216 C 0 0 0 0 0 0 -1.6359 5.7703 0.9446 C 0 0 0 0 0 0 -1.5404 7.0604 1.4365 N 0 0 0 0 0 0 -2.4922 1.7310 0.0431 O 0 0 0 0 0 0 -1.8252 1.0727 -1.0238 C 0 0 0 0 0 0 -1.2420 14.0537 4.4754 C 0 0 0 0 0 0 -3.1919 12.3454 5.3601 H 0 0 0 0 0 0 -4.0528 13.6934 4.7089 H 0 0 0 0 0 0 -4.1054 12.1567 3.8648 H 0 0 0 0 0 0 -2.5775 14.7125 0.5387 H 0 0 0 0 0 0 -0.8461 14.1714 -1.0438 H 0 0 0 0 0 0 1.1236 12.7845 -1.6235 H 0 0 0 0 0 0 1.9722 11.0932 -0.0094 H 0 0 0 0 0 0 0.8508 10.7536 2.1431 H 0 0 0 0 0 0 -0.5139 9.0640 2.9701 H 0 0 0 0 0 0 -1.6678 9.7497 1.8290 H 0 0 0 0 0 0 -3.5821 3.0954 1.9277 H 0 0 0 0 0 0 -0.6840 3.3591 -1.2701 H 0 0 0 0 0 0 -0.2367 5.7118 -0.6864 H 0 0 0 0 0 0 -2.1825 0.0453 -1.0918 H 0 0 0 0 0 0 -0.7477 1.0364 -0.8581 H 0 0 0 0 0 0 -2.0291 1.5564 -1.9800 H 0 0 0 0 0 0 -0.3602 14.3808 3.9231 H 0 0 0 0 0 0 -1.7305 14.9456 4.8709 H 0 0 0 0 0 0 -0.8968 13.4689 5.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04273876 > -12.9664 > 5.67896e-05 > 1 > ZINC04273876-5340 $$$$ ZINC04273927 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -10.9391 -3.3111 4.4858 C 0 0 0 0 0 0 -12.1514 -2.3938 4.4888 C 0 0 0 0 0 0 -13.3730 -2.8721 5.0082 C 0 0 0 0 0 0 -14.5158 -2.0507 5.0323 C 0 0 0 0 0 0 -14.4384 -0.7390 4.5208 C 0 0 0 0 0 0 -13.2236 -0.2543 4.0010 C 0 0 0 0 0 0 -12.0715 -1.0768 3.9726 C 0 0 0 0 0 0 -10.8155 -0.6308 3.4775 N 0 0 0 0 0 0 -10.5175 0.3902 2.6556 C 0 0 0 0 0 0 -11.3431 1.1619 2.1745 O 0 0 0 0 0 0 -9.0403 0.5739 2.3105 C 0 0 0 0 0 0 -7.9624 -0.8244 2.7862 S 0 0 0 0 0 0 -6.4329 -0.1993 2.1941 C 0 0 0 0 0 0 -5.3316 -0.9608 2.2549 N 0 0 0 0 0 0 -5.3149 -1.8965 2.6232 H 0 0 0 0 0 0 -4.2904 -0.2172 1.7267 C 0 0 0 0 0 0 -2.9209 -0.4522 1.5164 C 0 0 0 0 0 0 -2.1234 0.5546 0.9373 C 0 0 0 0 0 0 -2.7215 1.7909 0.5765 C 0 0 0 0 0 0 -4.0983 2.0171 0.7921 C 0 0 0 0 0 0 -4.9042 1.0170 1.3703 C 0 0 0 0 0 0 -6.2544 1.0120 1.6725 N 0 0 0 0 0 0 -0.7920 0.2565 0.7606 O 0 0 0 0 0 0 0.0456 1.2445 0.1780 C 0 0 0 0 0 0 -16.0219 -2.7133 5.6897 S 0 0 0 0 0 0 -16.7983 -1.2729 6.1478 C 0 0 0 0 0 0 -17.3613 -0.3214 6.4896 N 0 0 0 0 0 0 -10.1461 -2.8984 5.1100 H 0 0 0 0 0 0 -11.1868 -4.3005 4.8714 H 0 0 0 0 0 0 -10.5571 -3.4362 3.4720 H 0 0 0 0 0 0 -13.4416 -3.8775 5.3973 H 0 0 0 0 0 0 -15.3002 -0.0895 4.5102 H 0 0 0 0 0 0 -13.2012 0.7599 3.6321 H 0 0 0 0 0 0 -10.0164 -1.1988 3.7162 H 0 0 0 0 0 0 -8.6881 1.4831 2.7988 H 0 0 0 0 0 0 -8.9571 0.7378 1.2354 H 0 0 0 0 0 0 -2.4689 -1.3923 1.7912 H 0 0 0 0 0 0 -2.1430 2.5860 0.1305 H 0 0 0 0 0 0 -4.5492 2.9575 0.5166 H 0 0 0 0 0 0 -0.2817 1.5000 -0.8307 H 0 0 0 0 0 0 1.0619 0.8574 0.1061 H 0 0 0 0 0 0 0.0797 2.1482 0.7880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 3 0 0 0 M END > ZINC04273927 > -38.7544 > 0.000153279 > 1 > ZINC04273927-5341 $$$$ ZINC04273969 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2549 1.3666 -0.0539 C 0 0 0 0 0 0 -1.6270 1.2461 -0.4001 O 0 0 0 0 0 0 -2.5030 0.7945 0.5597 C 0 0 0 0 0 0 -2.1276 0.4408 1.8827 C 0 0 0 0 0 0 -3.0904 -0.0149 2.8093 C 0 0 0 0 0 0 -4.4439 -0.1267 2.4356 C 0 0 0 0 0 0 -4.8052 0.2316 1.1057 C 0 0 0 0 0 0 -3.8543 0.6863 0.1762 C 0 0 0 0 0 0 -6.1712 0.0122 1.0670 N 0 0 0 0 0 0 -6.8115 0.1430 0.3015 H 0 0 0 0 0 0 -6.5351 -0.4329 2.2774 C 0 0 0 0 0 0 -5.5463 -0.5425 3.1615 N 0 0 0 0 0 0 -8.2166 -0.8159 2.5975 S 0 0 0 0 0 0 -8.0363 -1.5184 4.2751 C 0 0 0 0 0 0 -9.3391 -2.0241 4.8939 C 0 0 0 0 0 0 -9.2910 -2.7341 5.8946 O 0 0 0 0 0 0 -10.4733 -1.6437 4.2836 N 0 0 0 0 0 0 -11.8325 -1.9599 4.5634 C 0 0 0 0 0 0 -12.2637 -2.5390 5.7823 C 0 0 0 0 0 0 -13.6264 -2.8205 5.9960 C 0 0 0 0 0 0 -14.5745 -2.5212 5.0012 C 0 0 0 0 0 0 -14.1592 -1.9367 3.7905 C 0 0 0 0 0 0 -12.7947 -1.6550 3.5685 C 0 0 0 0 0 0 -12.2862 -0.9084 2.0421 S 0 0 0 0 0 0 -13.5116 -1.3659 0.7853 C 0 0 0 0 0 0 -13.0151 -1.0238 -0.5546 C 0 0 0 0 0 0 -12.6235 -0.7546 -1.6087 N 0 0 0 0 0 0 -0.1102 2.0797 0.7587 H 0 0 0 0 0 0 0.3026 1.7322 -0.9161 H 0 0 0 0 0 0 0.1707 0.4029 0.2291 H 0 0 0 0 0 0 -1.1021 0.5103 2.2133 H 0 0 0 0 0 0 -2.8015 -0.2830 3.8133 H 0 0 0 0 0 0 -4.1431 0.9541 -0.8282 H 0 0 0 0 0 0 -7.3280 -2.3470 4.2396 H 0 0 0 0 0 0 -7.6115 -0.7645 4.9386 H 0 0 0 0 0 0 -10.3180 -1.1053 3.4413 H 0 0 0 0 0 0 -11.5693 -2.7732 6.5749 H 0 0 0 0 0 0 -13.9420 -3.2644 6.9296 H 0 0 0 0 0 0 -15.6203 -2.7348 5.1704 H 0 0 0 0 0 0 -14.9005 -1.7006 3.0433 H 0 0 0 0 0 0 -13.7018 -2.4386 0.8161 H 0 0 0 0 0 0 -14.4501 -0.8386 0.9526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC04273969 > -40.4562 > 7.71041e-05 > 1 > ZINC04273969-5342 $$$$ ZINC04273986 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8667 13.0544 6.6541 C 0 0 0 0 0 0 -1.3770 13.6774 5.3874 C 0 0 0 0 0 0 -1.6773 13.1097 4.1143 C 0 0 0 0 0 0 -2.1693 14.1252 3.3460 C 0 0 0 0 0 0 -2.1459 15.2537 4.1544 N 0 0 0 0 0 0 -1.6493 14.9720 5.3837 N 0 0 0 0 0 0 -2.5364 16.5807 3.8541 C 0 0 0 0 0 0 -1.6920 17.6563 4.2044 C 0 0 0 0 0 0 -2.0686 18.9813 3.9089 C 0 0 0 0 0 0 -3.2959 19.2378 3.2673 C 0 0 0 0 0 0 -4.1489 18.1697 2.9273 C 0 0 0 0 0 0 -3.7717 16.8445 3.2226 C 0 0 0 0 0 0 -2.6296 14.1243 1.9230 C 0 0 0 0 0 0 -1.5688 11.7636 3.6810 N 0 0 0 0 0 0 -0.6278 10.8646 4.0050 C 0 0 0 0 0 0 0.3054 11.0929 4.7690 O 0 0 0 0 0 0 -0.7474 9.4855 3.3594 C 0 0 0 0 0 0 -1.8207 9.4284 1.8814 S 0 0 0 0 0 0 -1.6369 7.7294 1.4814 C 0 0 0 0 0 0 -2.1742 7.2474 0.3521 N 0 0 0 0 0 0 -2.6880 7.8057 -0.3081 H 0 0 0 0 0 0 -1.8768 5.8965 0.3016 C 0 0 0 0 0 0 -2.1520 4.8615 -0.6084 C 0 0 0 0 0 0 -1.6841 3.5594 -0.3430 C 0 0 0 0 0 0 -0.9413 3.3181 0.8430 C 0 0 0 0 0 0 -0.6704 4.3647 1.7509 C 0 0 0 0 0 0 -1.1336 5.6700 1.4946 C 0 0 0 0 0 0 -0.9928 6.8352 2.2275 N 0 0 0 0 0 0 -1.9897 2.5957 -1.2760 O 0 0 0 0 0 0 -1.5336 1.2704 -1.0466 C 0 0 0 0 0 0 0.2210 12.9897 6.6430 H 0 0 0 0 0 0 -1.1551 13.6368 7.5291 H 0 0 0 0 0 0 -1.2619 12.0477 6.7846 H 0 0 0 0 0 0 -0.7535 17.4578 4.7025 H 0 0 0 0 0 0 -1.4164 19.7989 4.1794 H 0 0 0 0 0 0 -3.5862 20.2546 3.0445 H 0 0 0 0 0 0 -5.0959 18.3677 2.4468 H 0 0 0 0 0 0 -4.4396 16.0332 2.9768 H 0 0 0 0 0 0 -3.7104 13.9993 1.8656 H 0 0 0 0 0 0 -2.3631 15.0555 1.4228 H 0 0 0 0 0 0 -2.1655 13.3115 1.3649 H 0 0 0 0 0 0 -2.2023 11.4603 2.9564 H 0 0 0 0 0 0 -1.1271 8.7913 4.1096 H 0 0 0 0 0 0 0.2520 9.1445 3.0867 H 0 0 0 0 0 0 -2.7164 5.0476 -1.5086 H 0 0 0 0 0 0 -0.5662 2.3339 1.0806 H 0 0 0 0 0 0 -0.1056 4.1777 2.6507 H 0 0 0 0 0 0 -1.8537 0.6324 -1.8702 H 0 0 0 0 0 0 -1.9532 0.8580 -0.1281 H 0 0 0 0 0 0 -0.4447 1.2263 -0.9996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04273986 > -40.3182 > 7.60791e-05 > 1 > ZINC04273986-5343 $$$$ ZINC04274705 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1053 0.9781 0.1418 C 0 0 0 0 0 0 1.1628 1.0690 1.0853 O 0 0 0 0 0 0 0.9052 0.7079 2.3876 C 0 0 0 0 0 0 -0.3539 0.2482 2.8565 C 0 0 0 0 0 0 -0.5354 -0.1032 4.2118 C 0 0 0 0 0 0 0.5326 -0.0032 5.1248 C 0 0 0 0 0 0 1.7889 0.4595 4.6400 C 0 0 0 0 0 0 1.9799 0.8115 3.2928 C 0 0 0 0 0 0 2.5993 0.4405 5.7615 N 0 0 0 0 0 0 3.5695 0.6915 5.8501 H 0 0 0 0 0 0 1.8518 0.0029 6.7839 C 0 0 0 0 0 0 0.5890 -0.2877 6.4777 N 0 0 0 0 0 0 2.5644 -0.1473 8.3782 S 0 0 0 0 0 0 1.1423 -0.8705 9.2620 C 0 0 0 0 0 0 1.4307 -1.2308 10.7173 C 0 0 0 0 0 0 0.5127 -1.2084 11.5345 O 0 0 0 0 0 0 2.7017 -1.5558 11.0111 N 0 0 0 0 0 0 3.2886 -1.9208 12.2587 C 0 0 0 0 0 0 2.5232 -2.5468 13.2739 C 0 0 0 0 0 0 3.1135 -2.9294 14.4914 C 0 0 0 0 0 0 4.4829 -2.7073 14.7088 C 0 0 0 0 0 0 5.2597 -2.0991 13.7064 C 0 0 0 0 0 0 4.6799 -1.6926 12.4798 C 0 0 0 0 0 0 5.5622 -1.0554 11.4356 C 0 0 0 0 0 0 5.4241 -1.3063 10.2378 O 0 0 0 0 0 0 6.4502 -0.1690 11.9046 N 0 0 0 0 0 0 7.3687 0.5811 11.1115 C 0 0 0 0 0 0 8.7235 0.8981 11.7089 C 0 0 0 0 0 0 7.7002 1.9901 11.5559 C 0 0 0 0 0 0 -0.7274 1.6285 0.4128 H 0 0 0 0 0 0 -0.2530 -0.0474 0.0425 H 0 0 0 0 0 0 0.4672 1.2965 -0.8357 H 0 0 0 0 0 0 -1.2008 0.1556 2.1934 H 0 0 0 0 0 0 -1.4930 -0.4520 4.5649 H 0 0 0 0 0 0 2.9380 1.1601 2.9406 H 0 0 0 0 0 0 0.3088 -0.1680 9.2299 H 0 0 0 0 0 0 0.8181 -1.7753 8.7474 H 0 0 0 0 0 0 3.3562 -1.4293 10.2448 H 0 0 0 0 0 0 1.4726 -2.7540 13.1332 H 0 0 0 0 0 0 2.5123 -3.4041 15.2534 H 0 0 0 0 0 0 4.9380 -3.0140 15.6398 H 0 0 0 0 0 0 6.3164 -1.9622 13.8848 H 0 0 0 0 0 0 6.4362 -0.0011 12.8978 H 0 0 0 0 0 0 7.3482 0.4111 10.0348 H 0 0 0 0 0 0 8.9374 0.5464 12.7165 H 0 0 0 0 0 0 9.5771 0.9123 11.0333 H 0 0 0 0 0 0 7.8710 2.7326 10.7783 H 0 0 0 0 0 0 7.2284 2.3689 12.4608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04274705 > -14.7401 > 7.37955e-05 > 1 > ZINC04274705-5344 $$$$ ZINC04279577 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9159 1.8052 -0.2348 C 0 0 0 0 0 0 2.4895 1.2858 -0.1022 C 0 0 0 0 0 0 1.3527 2.0436 -0.1087 C 0 0 0 0 0 0 -0.0361 1.3883 -0.0401 C 0 0 1 0 0 0 -0.5665 1.6652 -0.9525 H 0 0 0 0 0 0 0.0818 -0.0633 -0.0568 N 0 0 0 0 0 0 1.2043 -0.7804 -0.0440 C 0 0 0 0 0 0 1.0170 -2.0885 -0.0606 N 0 0 0 0 0 0 -0.3532 -2.0978 -0.0978 C 0 0 0 0 0 0 -0.9698 -0.9142 -0.1082 N 0 0 0 0 0 0 -1.1168 -3.3673 -0.1267 C 0 0 0 0 0 0 -2.5327 -3.3705 -0.1082 C 0 0 0 0 0 0 -3.2601 -4.5775 -0.1345 C 0 0 0 0 0 0 -2.5805 -5.8073 -0.1800 C 0 0 0 0 0 0 -1.1750 -5.8267 -0.1988 C 0 0 0 0 0 0 -0.4525 -4.6167 -0.1721 C 0 0 0 0 0 0 -3.2761 -6.9676 -0.2052 F 0 0 0 0 0 0 2.4144 -0.1036 -0.0224 N 0 0 0 0 0 0 -0.8477 1.8562 1.1681 C 0 0 0 0 0 0 -0.5078 1.4349 2.4695 C 0 0 0 0 0 0 -1.2521 1.8818 3.5757 C 0 0 0 0 0 0 -2.3447 2.7669 3.4000 C 0 0 0 0 0 0 -2.6833 3.2030 2.0979 C 0 0 0 0 0 0 -1.9312 2.7400 0.9893 C 0 0 0 0 0 0 -3.7485 4.0729 1.9860 O 0 0 0 0 0 0 -4.0877 4.5647 0.6984 C 0 0 0 0 0 0 -3.1127 3.2462 4.4414 O 0 0 0 0 0 0 -2.8401 2.7812 5.7541 C 0 0 0 0 0 0 1.3757 3.4981 -0.2613 C 0 0 0 0 0 0 0.7341 4.1311 -1.0910 O 0 0 0 0 0 0 2.1266 4.1332 0.6333 N 0 0 0 0 0 0 4.6302 0.9977 -0.4012 H 0 0 0 0 0 0 3.9992 2.4892 -1.0810 H 0 0 0 0 0 0 4.2243 2.3341 0.6669 H 0 0 0 0 0 0 -3.0711 -2.4341 -0.0721 H 0 0 0 0 0 0 -4.3398 -4.5626 -0.1196 H 0 0 0 0 0 0 -0.6536 -6.7717 -0.2338 H 0 0 0 0 0 0 0.6273 -4.6495 -0.1873 H 0 0 0 0 0 0 3.2469 -0.6736 -0.0467 H 0 0 0 0 0 0 0.3223 0.7609 2.6241 H 0 0 0 0 0 0 -0.9631 1.5302 4.5534 H 0 0 0 0 0 0 -2.1646 3.0601 -0.0143 H 0 0 0 0 0 0 -3.2598 5.1164 0.2508 H 0 0 0 0 0 0 -4.3895 3.7571 0.0302 H 0 0 0 0 0 0 -4.9302 5.2504 0.7870 H 0 0 0 0 0 0 -2.9493 1.6982 5.8246 H 0 0 0 0 0 0 -1.8390 3.0679 6.0784 H 0 0 0 0 0 0 -3.5514 3.2294 6.4477 H 0 0 0 0 0 0 2.6208 3.6118 1.3379 H 0 0 0 0 0 0 2.1490 5.1396 0.6003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04279577 > 4_S_6_3_19_5 > 17.4818 > 6.47681e-05 > 1 > 4_S_6_3_19_5 > 4_S_6_3_19_5 > ZINC04279577-5345 $$$$ ZINC04280257 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.3487 8.3167 0.9317 C 0 0 0 0 0 0 -6.1054 7.4069 0.7408 C 0 0 0 0 0 0 -6.4706 6.3646 -0.3416 C 0 0 0 0 0 0 -5.8504 6.7009 2.0927 C 0 0 0 0 0 0 -4.8679 8.2251 0.3123 C 0 0 0 0 0 0 -3.5106 7.5582 0.0586 C 0 0 0 0 0 0 -3.3632 6.3394 0.1894 O 0 0 0 0 0 0 -2.4588 8.3562 -0.3044 N 0 0 0 0 0 0 -2.6571 9.7375 -0.4632 C 0 0 0 0 0 0 -1.7958 10.6342 -0.8099 N 0 0 0 0 0 0 -2.5478 11.7711 -0.7815 N 0 0 0 0 0 0 -2.1438 12.6664 -1.0221 H 0 0 0 0 0 0 -3.8377 11.6009 -0.4247 C 0 0 0 0 0 0 -5.0127 12.7660 -0.2842 S 0 0 0 0 0 0 -3.8976 10.2743 -0.2206 N 0 0 0 0 0 0 -4.9790 9.5151 0.1638 N 0 0 0 0 0 0 -1.2568 7.7882 -0.6394 N 0 0 0 0 0 0 -0.2788 7.8501 0.1992 C 0 0 0 0 0 0 1.0064 7.1635 -0.0468 C 0 0 0 0 0 0 2.2472 7.8031 0.2532 C 0 0 0 0 0 0 2.3214 9.1294 0.7582 C 0 0 0 0 0 0 3.5628 9.7296 1.0426 C 0 0 0 0 0 0 4.7561 9.0201 0.8257 C 0 0 0 0 0 0 4.7064 7.7099 0.3190 C 0 0 0 0 0 0 3.4657 7.1038 0.0314 C 0 0 0 0 0 0 3.4528 5.7940 -0.4823 C 0 0 0 0 0 0 2.2336 5.1656 -0.7775 C 0 0 0 0 0 0 1.0170 5.8351 -0.5619 C 0 0 0 0 0 0 -0.1308 5.1432 -0.8434 O 0 0 0 0 0 0 -7.6163 8.8389 0.0113 H 0 0 0 0 0 0 -8.2231 7.7394 1.2338 H 0 0 0 0 0 0 -7.1861 9.0726 1.7021 H 0 0 0 0 0 0 -5.6953 5.6096 -0.4738 H 0 0 0 0 0 0 -7.3834 5.8280 -0.0811 H 0 0 0 0 0 0 -6.6375 6.8356 -1.3114 H 0 0 0 0 0 0 -5.5726 7.4132 2.8709 H 0 0 0 0 0 0 -6.7417 6.1759 2.4379 H 0 0 0 0 0 0 -5.0570 5.9556 2.0322 H 0 0 0 0 0 0 -0.3893 8.4156 1.1255 H 0 0 0 0 0 0 1.4363 9.7220 0.9315 H 0 0 0 0 0 0 3.5994 10.7395 1.4256 H 0 0 0 0 0 0 5.7090 9.4810 1.0431 H 0 0 0 0 0 0 5.6285 7.1725 0.1499 H 0 0 0 0 0 0 4.3772 5.2614 -0.6522 H 0 0 0 0 0 0 2.2286 4.1574 -1.1659 H 0 0 0 0 0 0 -0.9216 5.6579 -0.7152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 16 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC04280257 > 101.381 > 6.61543e-05 > 1 > ZINC04280257-5346 $$$$ ZINC04285158 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.7926 -3.5222 -0.0217 C 0 0 0 0 0 0 -1.3315 -3.4389 -0.0294 N 0 0 0 0 0 0 -0.7035 -2.1644 -0.0416 C 0 0 0 0 0 0 0.6499 -2.1051 -0.0484 C 0 0 0 0 0 0 1.4840 -3.3076 -0.0425 C 0 0 0 0 0 0 2.7126 -3.2815 -0.0552 O 0 0 0 0 0 0 0.7752 -4.4519 -0.0267 N 0 0 0 0 0 0 1.3019 -5.3082 -0.0204 H 0 0 0 0 0 0 -0.5772 -4.5817 -0.0190 C 0 0 0 0 0 0 -1.0765 -5.7054 -0.0034 O 0 0 0 0 0 0 1.0103 -0.7590 -0.0544 N 0 0 0 0 0 0 -0.1759 -0.1011 -0.0415 C 0 0 0 0 0 0 -1.2546 -0.8902 -0.0393 N 0 0 0 0 0 0 -0.2013 1.2915 -0.0218 N 0 0 0 0 0 0 -1.3557 1.9433 0.0019 N 0 0 0 0 0 0 -1.3124 3.2275 0.0217 C 0 0 0 0 0 0 -2.5350 4.0469 0.0494 C 0 0 0 0 0 0 -3.8220 3.4584 0.0562 C 0 0 0 0 0 0 -4.9763 4.2661 0.0830 C 0 0 0 0 0 0 -4.8549 5.6678 0.1032 C 0 0 0 0 0 0 -3.5792 6.2619 0.0965 C 0 0 0 0 0 0 -2.4238 5.4550 0.0697 C 0 0 0 0 0 0 -6.4118 6.7594 0.1394 Br 0 0 0 0 0 0 2.3542 -0.1950 -0.0493 C 0 0 0 0 0 0 2.8994 -0.0501 1.3572 C 0 0 0 0 0 0 3.9976 -0.6733 1.8101 C 0 0 0 0 0 0 -3.1471 -4.0947 -0.8797 H 0 0 0 0 0 0 -3.1397 -4.0192 0.8848 H 0 0 0 0 0 0 -3.2653 -2.5407 -0.0628 H 0 0 0 0 0 0 0.6826 1.7756 -0.0185 H 0 0 0 0 0 0 -0.3532 3.7483 0.0182 H 0 0 0 0 0 0 -3.9312 2.3824 0.0409 H 0 0 0 0 0 0 -5.9557 3.8106 0.0881 H 0 0 0 0 0 0 -3.4906 7.3382 0.1119 H 0 0 0 0 0 0 -1.4520 5.9270 0.0648 H 0 0 0 0 0 0 3.0103 -0.8223 -0.6532 H 0 0 0 0 0 0 2.3471 0.7790 -0.5378 H 0 0 0 0 0 0 2.3494 0.6001 2.0231 H 0 0 0 0 0 0 4.3418 -0.5336 2.8246 H 0 0 0 0 0 0 4.5676 -1.3376 1.1751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC04285158 > -22.1248 > 0.000146315 > 1 > ZINC04285158-5347 $$$$ ZINC04285158 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.7953 -3.4667 -0.0098 C 0 0 0 0 0 0 -1.3304 -3.3965 -0.0233 N 0 0 0 0 0 0 -0.6616 -2.1441 -0.0382 C 0 0 0 0 0 0 0.6869 -2.0716 -0.0516 C 0 0 0 0 0 0 1.4928 -3.3297 -0.0512 C 0 0 0 0 0 0 2.7181 -3.3311 -0.0731 O 0 0 0 0 0 0 0.7515 -4.4523 -0.0305 N 0 0 0 0 0 0 1.2606 -5.3227 -0.0272 H 0 0 0 0 0 0 -0.5997 -4.5530 -0.0157 C 0 0 0 0 0 0 -1.1298 -5.6559 0.0033 O 0 0 0 0 0 0 1.0522 -0.7475 -0.0548 N 0 0 0 0 0 0 -0.0877 -0.0256 -0.0400 C 0 0 0 0 0 0 -0.1857 1.3049 -0.0221 N 0 0 0 0 0 0 -1.3586 1.9259 0.0020 N 0 0 0 0 0 0 -1.3352 3.2143 0.0172 C 0 0 0 0 0 0 -2.5622 4.0286 0.0450 C 0 0 0 0 0 0 -3.8492 3.4398 0.0573 C 0 0 0 0 0 0 -5.0033 4.2483 0.0840 C 0 0 0 0 0 0 -4.8828 5.6499 0.0987 C 0 0 0 0 0 0 -3.6075 6.2441 0.0866 C 0 0 0 0 0 0 -2.4523 5.4371 0.0599 C 0 0 0 0 0 0 -6.4412 6.7375 0.1348 Br 0 0 0 0 0 0 2.4063 -0.1716 -0.0465 C 0 0 0 0 0 0 2.9564 -0.0490 1.3590 C 0 0 0 0 0 0 3.9917 -0.7620 1.8261 C 0 0 0 0 0 0 -3.1598 -4.0354 -0.8680 H 0 0 0 0 0 0 -3.1453 -3.9743 0.8915 H 0 0 0 0 0 0 -3.2720 -2.4878 -0.0415 H 0 0 0 0 0 0 0.6652 1.8573 -0.0240 H 0 0 0 0 0 0 -0.3831 3.7495 0.0097 H 0 0 0 0 0 0 -3.9653 2.3668 0.0463 H 0 0 0 0 0 0 -5.9856 3.7984 0.0933 H 0 0 0 0 0 0 -3.5200 7.3211 0.0979 H 0 0 0 0 0 0 -1.4825 5.9141 0.0510 H 0 0 0 0 0 0 3.0556 -0.8005 -0.6579 H 0 0 0 0 0 0 2.3937 0.8080 -0.5261 H 0 0 0 0 0 0 2.4742 0.6634 2.0145 H 0 0 0 0 0 0 4.3479 -0.6329 2.8388 H 0 0 0 0 0 0 4.5049 -1.4863 1.2080 H 0 0 0 0 0 0 -1.1392 -0.8623 -0.0332 N 0 3 0 0 0 0 -2.0980 -0.5407 -0.0184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 40 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04285158 > -15.3659 > 0.000120303 > 1 > ZINC04285158-5348 $$$$ ZINC04285189 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.8913 6.6213 -3.1891 C 0 0 0 0 0 0 1.5523 6.1329 -1.7983 C 0 0 0 0 0 0 2.0092 4.9957 -1.2452 C 0 0 0 0 0 0 1.6788 4.4935 0.1470 C 0 0 0 0 0 0 0.8166 3.3192 0.1098 N 0 0 0 0 0 0 1.1903 1.9800 0.0273 C 0 0 0 0 0 0 2.5177 1.3745 -0.0651 C 0 0 0 0 0 0 3.5557 2.0310 -0.1091 O 0 0 0 0 0 0 2.4928 0.0295 -0.1102 N 0 0 0 0 0 0 3.3811 -0.4378 -0.1693 H 0 0 0 0 0 0 1.3963 -0.7731 -0.0925 C 0 0 0 0 0 0 1.5401 -1.9933 -0.1421 O 0 0 0 0 0 0 0.1656 -0.1764 -0.0223 N 0 0 0 0 0 0 0.0562 1.2390 0.0391 C 0 0 0 0 0 0 -1.0661 2.0539 0.1004 N 0 0 0 0 0 0 -0.5390 3.2820 0.1240 C 0 0 0 0 0 0 -1.2640 4.4707 0.1432 N 0 0 0 0 0 0 -2.5888 4.4573 0.1259 N 0 0 0 0 0 0 -3.1851 5.5950 0.0748 C 0 0 0 0 0 0 -4.6520 5.7099 0.0495 C 0 0 0 0 0 0 -5.4866 4.5681 0.0807 C 0 0 0 0 0 0 -6.8883 4.7074 0.0552 C 0 0 0 0 0 0 -7.4685 5.9888 -0.0018 C 0 0 0 0 0 0 -6.6456 7.1307 -0.0334 C 0 0 0 0 0 0 -5.2435 6.9912 -0.0079 C 0 0 0 0 0 0 -1.0482 -0.9939 -0.0084 C 0 0 0 0 0 0 0.4792 7.2211 -0.9907 Cl 0 0 0 0 0 0 2.6165 5.9660 -3.6724 H 0 0 0 0 0 0 0.9938 6.6522 -3.8075 H 0 0 0 0 0 0 2.3148 7.6251 -3.1465 H 0 0 0 0 0 0 2.6684 4.3593 -1.8189 H 0 0 0 0 0 0 1.2056 5.2668 0.7511 H 0 0 0 0 0 0 2.6038 4.2512 0.6693 H 0 0 0 0 0 0 -0.7450 5.3356 0.0963 H 0 0 0 0 0 0 -2.6063 6.5202 0.0474 H 0 0 0 0 0 0 -5.0542 3.5777 0.1244 H 0 0 0 0 0 0 -7.5164 3.8285 0.0795 H 0 0 0 0 0 0 -8.5438 6.0948 -0.0214 H 0 0 0 0 0 0 -7.0901 8.1145 -0.0773 H 0 0 0 0 0 0 -4.6250 7.8767 -0.0329 H 0 0 0 0 0 0 -1.1131 -1.5947 -0.9163 H 0 0 0 0 0 0 -1.0420 -1.6707 0.8469 H 0 0 0 0 0 0 -1.9546 -0.3913 0.0544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04285189 > -24.8983 > 0.000166147 > 1 > ZINC04285189-5349 $$$$ ZINC04285189 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9199 6.6701 -3.1981 C 0 0 0 0 0 0 1.5700 6.1545 -1.8200 C 0 0 0 0 0 0 2.0686 5.0374 -1.2606 C 0 0 0 0 0 0 1.7311 4.5170 0.1243 C 0 0 0 0 0 0 0.8568 3.3315 0.0839 N 0 0 0 0 0 0 1.2007 2.0032 0.0292 C 0 0 0 0 0 0 2.5261 1.3190 -0.0300 C 0 0 0 0 0 0 3.5837 1.9376 -0.0555 O 0 0 0 0 0 0 2.4471 -0.0237 -0.0628 N 0 0 0 0 0 0 3.3226 -0.5229 -0.0979 H 0 0 0 0 0 0 1.3275 -0.7875 -0.0606 C 0 0 0 0 0 0 1.4207 -2.0072 -0.0952 O 0 0 0 0 0 0 0.1164 -0.1524 -0.0218 N 0 0 0 0 0 0 0.0687 1.2660 0.0239 C 0 0 0 0 0 0 -0.4919 3.3861 0.0857 C 0 0 0 0 0 0 -1.2409 4.4886 0.0952 N 0 0 0 0 0 0 -2.5665 4.4428 0.0914 N 0 0 0 0 0 0 -3.1830 5.5738 0.0548 C 0 0 0 0 0 0 -4.6515 5.6768 0.0475 C 0 0 0 0 0 0 -5.4816 4.5320 0.0998 C 0 0 0 0 0 0 -6.8842 4.6665 0.0911 C 0 0 0 0 0 0 -7.4693 5.9451 0.0300 C 0 0 0 0 0 0 -6.6514 7.0893 -0.0221 C 0 0 0 0 0 0 -5.2490 6.9553 -0.0132 C 0 0 0 0 0 0 -1.1170 -0.9460 -0.0235 C 0 0 0 0 0 0 0.4225 7.1804 -1.0339 Cl 0 0 0 0 0 0 2.6744 6.0457 -3.6776 H 0 0 0 0 0 0 1.0349 6.6867 -3.8349 H 0 0 0 0 0 0 2.3130 7.6854 -3.1338 H 0 0 0 0 0 0 2.7753 4.4446 -1.8250 H 0 0 0 0 0 0 1.2560 5.2848 0.7361 H 0 0 0 0 0 0 2.6550 4.2609 0.6442 H 0 0 0 0 0 0 -0.7803 5.3944 0.0654 H 0 0 0 0 0 0 -2.6193 6.5091 0.0260 H 0 0 0 0 0 0 -5.0527 3.5428 0.1482 H 0 0 0 0 0 0 -7.5144 3.7894 0.1318 H 0 0 0 0 0 0 -8.5456 6.0492 0.0235 H 0 0 0 0 0 0 -7.1012 8.0712 -0.0686 H 0 0 0 0 0 0 -4.6380 7.8460 -0.0538 H 0 0 0 0 0 0 -1.1728 -1.5650 -0.9215 H 0 0 0 0 0 0 -1.1421 -1.6164 0.8382 H 0 0 0 0 0 0 -2.0193 -0.3365 0.0101 H 0 0 0 0 0 0 -0.9853 2.1368 0.0602 N 0 3 0 0 0 0 -1.9776 1.9394 0.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 43 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04285189 > -14.8281 > 6.8194e-05 > 1 > ZINC04285189-5350 $$$$ ZINC04285737 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9203 8.5611 -0.1557 C 0 0 0 0 0 0 2.5734 7.9030 -1.2148 C 0 0 0 0 0 0 2.4224 6.5121 -1.3799 C 0 0 0 0 0 0 1.6259 5.7656 -0.4833 C 0 0 0 0 0 0 0.9597 6.4380 0.5695 C 0 0 0 0 0 0 1.1111 7.8293 0.7339 C 0 0 0 0 0 0 1.4663 4.2861 -0.6856 C 0 0 0 0 0 0 1.5550 3.7699 -1.8005 O 0 0 0 0 0 0 1.2907 3.5552 0.4176 N 0 0 0 0 0 0 1.1472 2.1667 0.3145 N 0 0 0 0 0 0 0.8732 1.4469 1.4056 C 0 0 0 0 0 0 0.7710 1.9702 2.5143 O 0 0 0 0 0 0 0.7030 -0.0593 1.2380 C 0 0 0 0 0 0 -0.4138 -0.5087 -0.1246 S 0 0 0 0 0 0 -0.3249 -2.3153 -0.0394 C 0 0 0 0 0 0 -1.1655 -2.8601 -1.0238 N 0 0 0 0 0 0 -1.6919 -2.2451 -1.6202 H 0 0 0 0 0 0 -1.3283 -4.1794 -1.2295 C 0 0 0 0 0 0 -2.0794 -4.6137 -2.1002 O 0 0 0 0 0 0 -0.5253 -5.0388 -0.3158 C 0 0 0 0 0 0 -0.4441 -6.4652 -0.2433 C 0 0 0 0 0 0 0.4092 -6.8725 0.7524 C 0 0 0 0 0 0 1.1154 -5.5250 1.6079 S 0 0 0 0 0 0 0.2556 -4.3882 0.6064 C 0 0 0 0 0 0 0.3927 -3.0267 0.7852 N 0 0 0 0 0 0 0.7180 -8.2911 1.0995 C 0 0 0 0 0 0 -0.3136 -9.2597 0.4936 C 0 0 0 0 0 0 -0.6496 -8.8898 -0.9652 C 0 0 0 0 0 0 -1.1939 -7.4512 -1.1006 C 0 0 0 0 0 0 2.0343 9.6283 -0.0305 H 0 0 0 0 0 0 3.1879 8.4646 -1.9037 H 0 0 0 0 0 0 2.9214 6.0139 -2.1999 H 0 0 0 0 0 0 0.3205 5.8994 1.2541 H 0 0 0 0 0 0 0.6016 8.3375 1.5402 H 0 0 0 0 0 0 1.2380 3.8762 1.3758 H 0 0 0 0 0 0 1.2302 1.8504 -0.6448 H 0 0 0 0 0 0 1.6833 -0.5054 1.0680 H 0 0 0 0 0 0 0.3177 -0.4814 2.1671 H 0 0 0 0 0 0 1.7116 -8.5355 0.7225 H 0 0 0 0 0 0 0.7591 -8.4155 2.1821 H 0 0 0 0 0 0 0.0470 -10.2865 0.5623 H 0 0 0 0 0 0 -1.2315 -9.2151 1.0815 H 0 0 0 0 0 0 0.2629 -8.9755 -1.5567 H 0 0 0 0 0 0 -1.3581 -9.5998 -1.3927 H 0 0 0 0 0 0 -1.1649 -7.1521 -2.1490 H 0 0 0 0 0 0 -2.2465 -7.4400 -0.8158 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04285737 > -34.2044 > 0.000108064 > 1 > ZINC04285737-5351 $$$$ ZINC04285737 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1872 8.5471 0.0750 C 0 0 0 0 0 0 2.5160 7.9936 -1.1768 C 0 0 0 0 0 0 2.2066 6.6477 -1.4550 C 0 0 0 0 0 0 1.5754 5.8409 -0.4824 C 0 0 0 0 0 0 1.2336 6.4102 0.7679 C 0 0 0 0 0 0 1.5431 7.7566 1.0456 C 0 0 0 0 0 0 1.2415 4.4124 -0.8045 C 0 0 0 0 0 0 1.0217 4.0426 -1.9581 O 0 0 0 0 0 0 1.2661 3.5570 0.2202 N 0 0 0 0 0 0 0.9973 2.1999 0.0034 N 0 0 0 0 0 0 1.0088 1.3489 1.0331 C 0 0 0 0 0 0 1.2628 1.7269 2.1762 O 0 0 0 0 0 0 0.7190 -0.1289 0.7691 C 0 0 0 0 0 0 -0.1491 -0.4639 -0.7972 S 0 0 0 0 0 0 -0.3125 -2.2799 -0.8522 C 0 0 0 0 0 0 -0.8212 -2.9263 -1.8634 N 0 0 0 0 0 0 0.5253 -2.4254 1.0924 H 0 0 0 0 0 0 -0.9168 -4.3299 -1.8398 C 0 0 0 0 0 0 -1.3995 -4.9695 -2.7729 O 0 0 0 0 0 0 -0.4051 -5.0512 -0.6186 C 0 0 0 0 0 0 -0.3661 -6.4520 -0.3172 C 0 0 0 0 0 0 0.1725 -6.6918 0.9274 C 0 0 0 0 0 0 0.6388 -5.2212 1.7494 S 0 0 0 0 0 0 0.1027 -4.2870 0.3886 C 0 0 0 0 0 0 0.1575 -2.9125 0.2925 N 0 0 0 0 0 0 0.3488 -8.0391 1.5466 C 0 0 0 0 0 0 -0.4955 -9.1071 0.8294 C 0 0 0 0 0 0 -0.4056 -8.9626 -0.7026 C 0 0 0 0 0 0 -0.8626 -7.5724 -1.1944 C 0 0 0 0 0 0 2.4221 9.5803 0.2873 H 0 0 0 0 0 0 3.0020 8.6016 -1.9264 H 0 0 0 0 0 0 2.4551 6.2306 -2.4214 H 0 0 0 0 0 0 0.7236 5.8269 1.5210 H 0 0 0 0 0 0 1.2810 8.1859 2.0020 H 0 0 0 0 0 0 1.4812 3.7550 1.1886 H 0 0 0 0 0 0 0.7917 2.0018 -0.9703 H 0 0 0 0 0 0 1.6703 -0.6612 0.7751 H 0 0 0 0 0 0 0.1181 -0.5052 1.5973 H 0 0 0 0 0 0 1.4028 -8.3142 1.4943 H 0 0 0 0 0 0 0.0902 -8.0066 2.6056 H 0 0 0 0 0 0 -0.1893 -10.1049 1.1451 H 0 0 0 0 0 0 -1.5392 -8.9962 1.1270 H 0 0 0 0 0 0 0.6334 -9.1145 -0.9984 H 0 0 0 0 0 0 -0.9811 -9.7435 -1.2006 H 0 0 0 0 0 0 -0.5327 -7.4324 -2.2243 H 0 0 0 0 0 0 -1.9525 -7.5454 -1.2217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 2 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04285737 > -23.2685 > 0.000130198 > 1 > ZINC04285737-5352 $$$$ ZINC04285737 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1216 8.5204 0.0395 C 0 0 0 0 0 0 3.2261 7.7571 0.4623 C 0 0 0 0 0 0 3.0887 6.3691 0.6608 C 0 0 0 0 0 0 1.8500 5.7305 0.4297 C 0 0 0 0 0 0 0.7404 6.5084 0.0201 C 0 0 0 0 0 0 0.8784 7.8967 -0.1782 C 0 0 0 0 0 0 1.7211 4.2519 0.6614 C 0 0 0 0 0 0 2.4265 3.6623 1.4805 O 0 0 0 0 0 0 0.8479 3.6097 -0.1177 N 0 0 0 0 0 0 0.6839 2.2248 0.0052 N 0 0 0 0 0 0 -0.2161 1.5929 -0.7526 C 0 0 0 0 0 0 -0.9223 2.2044 -1.5543 O 0 0 0 0 0 0 -0.3629 0.0828 -0.5896 C 0 0 0 0 0 0 1.0855 -0.7361 0.1574 S 0 0 0 0 0 0 0.6221 -2.4495 0.0647 C 0 0 0 0 0 0 -0.6533 -2.7123 -0.2014 N 0 0 0 0 0 0 -2.5049 -5.1973 -0.5175 H 0 0 0 0 0 0 -1.0460 -3.9955 -0.2707 C 0 0 0 0 0 0 -2.3530 -4.2670 -0.5355 O 0 0 0 0 0 0 -0.1173 -5.0434 -0.0659 C 0 0 0 0 0 0 -0.2165 -6.4949 -0.0763 C 0 0 0 0 0 0 1.0033 -7.0709 0.2030 C 0 0 0 0 0 0 2.2958 -5.9396 0.4812 S 0 0 0 0 0 0 1.2078 -4.5902 0.2177 C 0 0 0 0 0 0 1.6183 -3.2949 0.2916 N 0 0 0 0 0 0 1.2507 -8.5428 0.2774 C 0 0 0 0 0 0 -0.0582 -9.3389 0.4131 C 0 0 0 0 0 0 -1.1359 -8.8131 -0.5529 C 0 0 0 0 0 0 -1.4530 -7.3213 -0.3242 C 0 0 0 0 0 0 2.2265 9.5853 -0.1106 H 0 0 0 0 0 0 4.1790 8.2353 0.6383 H 0 0 0 0 0 0 3.9391 5.7890 0.9924 H 0 0 0 0 0 0 -0.2268 6.0529 -0.1366 H 0 0 0 0 0 0 0.0283 8.4852 -0.4924 H 0 0 0 0 0 0 0.2607 3.9976 -0.8442 H 0 0 0 0 0 0 1.3238 1.8139 0.6763 H 0 0 0 0 0 0 -1.2445 -0.1117 0.0215 H 0 0 0 0 0 0 -0.5495 -0.3536 -1.5713 H 0 0 0 0 0 0 1.7736 -8.8567 -0.6268 H 0 0 0 0 0 0 1.9148 -8.7735 1.1113 H 0 0 0 0 0 0 0.1278 -10.4008 0.2488 H 0 0 0 0 0 0 -0.4297 -9.2447 1.4344 H 0 0 0 0 0 0 -0.7722 -8.9447 -1.5732 H 0 0 0 0 0 0 -2.0471 -9.4076 -0.4765 H 0 0 0 0 0 0 -2.0066 -6.9471 -1.1860 H 0 0 0 0 0 0 -2.1205 -7.2353 0.5347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 2 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04285737 > -77.9126 > 0.000113779 > 1 > ZINC04285737-5353 $$$$ ZINC04289663 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.6339 12.3980 0.1836 C 0 0 0 0 0 0 4.6337 11.2408 0.1013 C 0 0 0 0 0 0 3.9274 10.0115 0.0601 O 0 0 0 0 0 0 4.6229 8.8702 -0.0137 C 0 0 0 0 0 0 5.8484 8.7764 -0.0496 O 0 0 0 0 0 0 3.7076 7.8932 -0.0374 N 0 0 0 0 0 0 3.9086 6.5670 -0.1086 C 0 0 0 0 0 0 5.0040 6.0112 -0.1713 O 0 0 0 0 0 0 2.6357 5.7249 -0.1140 C 0 0 0 0 0 0 2.9266 3.9389 0.0602 S 0 0 0 0 0 0 1.2270 3.3185 0.0039 C 0 0 0 0 0 0 1.2479 1.9206 0.1173 N 0 0 0 0 0 0 2.1296 1.4459 0.2139 H 0 0 0 0 0 0 0.1498 1.1452 0.1121 C 0 0 0 0 0 0 0.2368 -0.0745 0.2223 O 0 0 0 0 0 0 -1.1334 1.9002 -0.0355 C 0 0 0 0 0 0 -2.4930 1.4343 -0.0811 C 0 0 0 0 0 0 -3.3745 2.4805 -0.1949 C 0 0 0 0 0 0 -2.5754 4.0258 -0.2688 S 0 0 0 0 0 0 -1.0164 3.2664 -0.1299 C 0 0 0 0 0 0 0.1366 4.0235 -0.1191 N 0 0 0 0 0 0 -2.8822 0.0262 -0.0042 C 0 0 0 0 0 0 -2.4700 -0.8936 -0.9915 C 0 0 0 0 0 0 -2.8717 -2.2418 -0.9195 C 0 0 0 0 0 0 -3.6960 -2.6758 0.1366 C 0 0 0 0 0 0 -4.1186 -1.7602 1.1196 C 0 0 0 0 0 0 -3.7147 -0.4124 1.0466 C 0 0 0 0 0 0 2.9716 12.4069 -0.6824 H 0 0 0 0 0 0 3.0176 12.3215 1.0796 H 0 0 0 0 0 0 4.1534 13.3557 0.2164 H 0 0 0 0 0 0 5.2997 11.2558 0.9656 H 0 0 0 0 0 0 5.2538 11.3411 -0.7910 H 0 0 0 0 0 0 2.7548 8.2089 0.0034 H 0 0 0 0 0 0 2.1030 5.9016 -1.0488 H 0 0 0 0 0 0 1.9865 6.0495 0.6997 H 0 0 0 0 0 0 -4.4516 2.4291 -0.2511 H 0 0 0 0 0 0 -1.8357 -0.5660 -1.8020 H 0 0 0 0 0 0 -2.5437 -2.9424 -1.6734 H 0 0 0 0 0 0 -4.0019 -3.7105 0.1933 H 0 0 0 0 0 0 -4.7503 -2.0915 1.9308 H 0 0 0 0 0 0 -4.0393 0.2868 1.8034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04289663 > -46.6163 > 0.000122126 > 1 > ZINC04289663-5354 $$$$ ZINC04289663 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.3515 10.7833 -2.7727 C 0 0 0 0 0 0 4.6232 10.5923 -1.2777 C 0 0 0 0 0 0 3.9105 9.4579 -0.8122 O 0 0 0 0 0 0 4.0173 9.1128 0.4764 C 0 0 0 0 0 0 4.6855 9.6999 1.3255 O 0 0 0 0 0 0 3.2541 8.0225 0.6200 N 0 0 0 0 0 0 3.0450 7.2922 1.7286 C 0 0 0 0 0 0 3.5233 7.5174 2.8378 O 0 0 0 0 0 0 2.0993 6.1026 1.5840 C 0 0 0 0 0 0 2.3851 5.1223 0.0766 S 0 0 0 0 0 0 1.0920 3.8381 0.1392 C 0 0 0 0 0 0 0.8614 2.9894 -0.8219 N 0 0 0 0 0 0 0.5819 4.4831 2.0839 H 0 0 0 0 0 0 -0.1558 2.0248 -0.6948 C 0 0 0 0 0 0 -0.3734 1.1990 -1.5788 O 0 0 0 0 0 0 -0.9836 2.0278 0.5719 C 0 0 0 0 0 0 -2.0850 1.1985 0.9828 C 0 0 0 0 0 0 -2.5216 1.5276 2.2455 C 0 0 0 0 0 0 -1.6308 2.8533 2.9476 S 0 0 0 0 0 0 -0.6519 2.9508 1.5198 C 0 0 0 0 0 0 0.3703 3.8539 1.3248 N 0 0 0 0 0 0 -2.6557 0.1368 0.1565 C 0 0 0 0 0 0 -3.3260 0.4447 -1.0461 C 0 0 0 0 0 0 -3.8885 -0.5830 -1.8283 C 0 0 0 0 0 0 -3.7896 -1.9231 -1.4069 C 0 0 0 0 0 0 -3.1292 -2.2344 -0.2026 C 0 0 0 0 0 0 -2.5663 -1.2058 0.5784 C 0 0 0 0 0 0 4.6725 9.9122 -3.3443 H 0 0 0 0 0 0 3.2892 10.9388 -2.9620 H 0 0 0 0 0 0 4.8894 11.6506 -3.1556 H 0 0 0 0 0 0 4.3123 11.4781 -0.7216 H 0 0 0 0 0 0 5.6916 10.4549 -1.1034 H 0 0 0 0 0 0 2.7959 7.7147 -0.2196 H 0 0 0 0 0 0 1.0769 6.4811 1.5896 H 0 0 0 0 0 0 2.2257 5.4606 2.4565 H 0 0 0 0 0 0 -3.3279 1.0688 2.7987 H 0 0 0 0 0 0 -3.4030 1.4714 -1.3732 H 0 0 0 0 0 0 -4.3937 -0.3423 -2.7524 H 0 0 0 0 0 0 -4.2189 -2.7118 -2.0080 H 0 0 0 0 0 0 -3.0520 -3.2622 0.1212 H 0 0 0 0 0 0 -2.0581 -1.4484 1.5003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04289663 > -39.0587 > 8.81659e-05 > 1 > ZINC04289663-5355 $$$$ ZINC04289663 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.4881 11.1390 1.7525 C 0 0 0 0 0 0 4.9311 10.4254 0.4718 C 0 0 0 0 0 0 4.1593 9.2485 0.2993 O 0 0 0 0 0 0 4.3898 8.4769 -0.7706 C 0 0 0 0 0 0 5.2309 8.6912 -1.6423 O 0 0 0 0 0 0 3.5275 7.4588 -0.6717 N 0 0 0 0 0 0 3.3566 6.4241 -1.5108 C 0 0 0 0 0 0 3.9871 6.2264 -2.5474 O 0 0 0 0 0 0 2.2896 5.4192 -1.1020 C 0 0 0 0 0 0 0.7193 6.1966 -0.6129 S 0 0 0 0 0 0 -0.3392 4.7743 -0.5271 C 0 0 0 0 0 0 0.2331 3.6368 -0.1455 N 0 0 0 0 0 0 -0.5612 0.6578 0.3709 H 0 0 0 0 0 0 -0.5232 2.5289 -0.0599 C 0 0 0 0 0 0 0.0663 1.3679 0.3404 O 0 0 0 0 0 0 -1.9043 2.5821 -0.3735 C 0 0 0 0 0 0 -2.9748 1.5981 -0.3915 C 0 0 0 0 0 0 -4.1722 2.1719 -0.7452 C 0 0 0 0 0 0 -4.0848 3.8731 -1.0947 S 0 0 0 0 0 0 -2.3633 3.8817 -0.7492 C 0 0 0 0 0 0 -1.6079 5.0095 -0.8363 N 0 0 0 0 0 0 -2.7272 0.2033 -0.0542 C 0 0 0 0 0 0 -1.9942 -0.6191 -0.9343 C 0 0 0 0 0 0 -1.7324 -1.9604 -0.5944 C 0 0 0 0 0 0 -2.2071 -2.4835 0.6239 C 0 0 0 0 0 0 -2.9467 -1.6658 1.5003 C 0 0 0 0 0 0 -3.2079 -0.3241 1.1606 C 0 0 0 0 0 0 3.4353 11.4174 1.7020 H 0 0 0 0 0 0 4.6273 10.5007 2.6252 H 0 0 0 0 0 0 5.0675 12.0490 1.9081 H 0 0 0 0 0 0 5.9898 10.1678 0.5304 H 0 0 0 0 0 0 4.8014 11.0821 -0.3899 H 0 0 0 0 0 0 2.9206 7.4835 0.1286 H 0 0 0 0 0 0 2.6700 4.8088 -0.2828 H 0 0 0 0 0 0 2.1007 4.7459 -1.9391 H 0 0 0 0 0 0 -5.1267 1.6718 -0.8334 H 0 0 0 0 0 0 -1.6312 -0.2250 -1.8736 H 0 0 0 0 0 0 -1.1699 -2.5896 -1.2697 H 0 0 0 0 0 0 -2.0075 -3.5135 0.8844 H 0 0 0 0 0 0 -3.3136 -2.0681 2.4338 H 0 0 0 0 0 0 -3.7722 0.3006 1.8386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04289663 > -95.5885 > 0.000116279 > 1 > ZINC04289663-5356 $$$$ ZINC04292319 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1561 0.9706 -0.5450 C 0 0 0 0 0 0 -0.2964 0.9030 -0.0402 C 0 0 0 0 0 0 -1.3001 1.5125 -1.0345 C 0 0 0 0 0 0 -0.4502 1.4505 1.3142 N 0 0 0 0 0 0 -0.8584 0.8037 2.4339 C 0 0 0 0 0 0 -0.8550 1.5796 3.5211 N 0 0 0 0 0 0 -0.4495 2.8188 3.0993 N 0 0 0 0 0 0 -0.2268 2.6991 1.7902 C 0 0 0 0 0 0 0.3098 4.0449 0.7776 S 0 0 0 0 0 0 0.3907 5.3659 2.0396 C 0 0 0 0 0 0 0.8270 6.7422 1.5672 C 0 0 0 0 0 0 1.1127 6.7913 0.1867 N 0 0 0 0 0 0 1.0121 5.9514 -0.3622 H 0 0 0 0 0 0 1.5160 7.9144 -0.4367 C 0 0 0 0 0 0 1.7676 7.9691 -1.6378 O 0 0 0 0 0 0 1.6213 9.0621 0.4749 C 0 0 0 0 0 0 1.3364 8.9776 1.8067 C 0 0 0 0 0 0 0.9196 7.7602 2.3802 N 0 0 0 0 0 0 1.5043 10.2072 2.5047 C 0 0 0 0 0 0 1.9218 11.2127 1.6616 C 0 0 0 0 0 0 2.1129 10.6607 0.0033 S 0 0 0 0 0 0 -1.2630 -0.5967 2.5069 C 0 0 0 0 0 0 -0.5728 -1.4839 3.3571 C 0 0 0 0 0 0 -0.9538 -2.8382 3.4351 C 0 0 0 0 0 0 -2.0391 -3.3226 2.6628 C 0 0 0 0 0 0 -2.7296 -2.4262 1.8230 C 0 0 0 0 0 0 -2.3507 -1.0721 1.7457 C 0 0 0 0 0 0 -2.4786 -4.6278 2.6743 O 0 0 0 0 0 0 -1.8230 -5.5482 3.5344 C 0 0 0 0 0 0 1.4844 1.9905 -0.7406 H 0 0 0 0 0 0 1.8455 0.5308 0.1767 H 0 0 0 0 0 0 1.2670 0.4162 -1.4775 H 0 0 0 0 0 0 -0.5269 -0.1602 0.0107 H 0 0 0 0 0 0 -1.2556 0.9978 -1.9950 H 0 0 0 0 0 0 -2.3232 1.4266 -0.6672 H 0 0 0 0 0 0 -1.1038 2.5670 -1.2257 H 0 0 0 0 0 0 -0.5930 5.4643 2.5006 H 0 0 0 0 0 0 1.0736 5.0488 2.8289 H 0 0 0 0 0 0 1.3198 10.3093 3.5646 H 0 0 0 0 0 0 2.1298 12.2438 1.9078 H 0 0 0 0 0 0 0.2510 -1.1200 3.9548 H 0 0 0 0 0 0 -0.3984 -3.4838 4.0979 H 0 0 0 0 0 0 -3.5628 -2.7847 1.2361 H 0 0 0 0 0 0 -2.8984 -0.3979 1.1036 H 0 0 0 0 0 0 -1.9052 -5.2456 4.5793 H 0 0 0 0 0 0 -2.2918 -6.5274 3.4376 H 0 0 0 0 0 0 -0.7703 -5.6595 3.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04292319 > 9.38115 > 8.41491e-05 > 1 > ZINC04292319-5357 $$$$ ZINC04292319 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9867 1.4892 1.6578 C 0 0 0 0 0 0 0.8169 0.9655 0.8055 C 0 0 0 0 0 0 1.0620 1.1286 -0.7046 C 0 0 0 0 0 0 -0.4775 1.5196 1.2234 N 0 0 0 0 0 0 -1.5559 0.8521 1.7033 C 0 0 0 0 0 0 -2.5709 1.6561 2.0306 N 0 0 0 0 0 0 -2.1584 2.9279 1.7270 N 0 0 0 0 0 0 -0.9192 2.7998 1.2527 C 0 0 0 0 0 0 0.0397 4.1759 0.7013 S 0 0 0 0 0 0 -0.6849 5.4661 1.7684 C 0 0 0 0 0 0 0.0083 6.8133 1.7176 C 0 0 0 0 0 0 -0.0473 7.6281 2.7386 N 0 0 0 0 0 0 0.7074 6.3746 -0.2168 H 0 0 0 0 0 0 0.6087 8.8742 2.6560 C 0 0 0 0 0 0 0.6166 9.7091 3.5588 O 0 0 0 0 0 0 1.3230 9.1543 1.3832 C 0 0 0 0 0 0 1.3517 8.2748 0.3516 C 0 0 0 0 0 0 0.6728 7.0665 0.5182 N 0 0 0 0 0 0 2.0925 8.7277 -0.7772 C 0 0 0 0 0 0 2.6189 9.9810 -0.5574 C 0 0 0 0 0 0 2.2090 10.6085 1.0335 S 0 0 0 0 0 0 -1.6521 -0.5939 1.8758 C 0 0 0 0 0 0 -1.9034 -1.1335 3.1533 C 0 0 0 0 0 0 -1.9972 -2.5279 3.3325 C 0 0 0 0 0 0 -1.8448 -3.4039 2.2286 C 0 0 0 0 0 0 -1.6036 -2.8551 0.9534 C 0 0 0 0 0 0 -1.5116 -1.4614 0.7730 C 0 0 0 0 0 0 -1.9186 -4.7766 2.3110 O 0 0 0 0 0 0 -2.1952 -5.3579 3.5769 C 0 0 0 0 0 0 2.1909 2.5450 1.4848 H 0 0 0 0 0 0 1.7880 1.3589 2.7223 H 0 0 0 0 0 0 2.9043 0.9453 1.4310 H 0 0 0 0 0 0 0.7882 -0.1065 0.9953 H 0 0 0 0 0 0 1.9631 0.5964 -1.0110 H 0 0 0 0 0 0 0.2323 0.7248 -1.2858 H 0 0 0 0 0 0 1.1907 2.1719 -0.9910 H 0 0 0 0 0 0 -1.7326 5.6063 1.4995 H 0 0 0 0 0 0 -0.6747 5.1064 2.7987 H 0 0 0 0 0 0 2.2132 8.1477 -1.6804 H 0 0 0 0 0 0 3.2213 10.5792 -1.2256 H 0 0 0 0 0 0 -2.0283 -0.4711 3.9983 H 0 0 0 0 0 0 -2.1898 -2.8991 4.3273 H 0 0 0 0 0 0 -1.4937 -3.5145 0.1047 H 0 0 0 0 0 0 -1.3364 -1.0585 -0.2138 H 0 0 0 0 0 0 -3.1603 -5.0288 3.9645 H 0 0 0 0 0 0 -2.2345 -6.4422 3.4738 H 0 0 0 0 0 0 -1.4147 -5.1240 4.3021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04292319 > 10.6864 > 0.000107824 > 1 > ZINC04292319-5358 $$$$ ZINC04292319 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9267 1.0550 0.2953 C 0 0 0 0 0 0 0.3891 1.0188 0.3552 C 0 0 0 0 0 0 -0.2689 1.7037 -0.8554 C 0 0 0 0 0 0 -0.1386 1.5177 1.6321 N 0 0 0 0 0 0 -0.8689 0.8433 2.5541 C 0 0 0 0 0 0 -1.1658 1.5761 3.6308 N 0 0 0 0 0 0 -0.6268 2.8159 3.4038 N 0 0 0 0 0 0 -0.0384 2.7396 2.2088 C 0 0 0 0 0 0 0.7988 4.0972 1.4656 S 0 0 0 0 0 0 -0.0559 5.4429 2.3379 C 0 0 0 0 0 0 0.2824 6.7604 1.6764 C 0 0 0 0 0 0 -0.5023 7.1158 0.6646 N 0 0 0 0 0 0 -0.6638 9.4558 -1.3735 H 0 0 0 0 0 0 -0.2072 8.2489 0.0275 C 0 0 0 0 0 0 -0.9867 8.6470 -1.0134 O 0 0 0 0 0 0 0.8882 9.0100 0.4316 C 0 0 0 0 0 0 1.6563 8.5307 1.5290 C 0 0 0 0 0 0 1.3499 7.3993 2.1582 N 0 0 0 0 0 0 2.7552 9.4197 1.8337 C 0 0 0 0 0 0 2.7907 10.5067 0.9917 C 0 0 0 0 0 0 1.5231 10.5241 -0.1976 S 0 0 0 0 0 0 -1.3078 -0.5439 2.4409 C 0 0 0 0 0 0 -0.9133 -1.4869 3.4112 C 0 0 0 0 0 0 -1.3305 -2.8291 3.3119 C 0 0 0 0 0 0 -2.1560 -3.2451 2.2374 C 0 0 0 0 0 0 -2.5535 -2.2933 1.2774 C 0 0 0 0 0 0 -2.1385 -0.9512 1.3767 C 0 0 0 0 0 0 -2.6087 -4.5337 2.0601 O 0 0 0 0 0 0 -2.2509 -5.5087 3.0287 C 0 0 0 0 0 0 2.3190 2.0703 0.2530 H 0 0 0 0 0 0 2.3671 0.5636 1.1636 H 0 0 0 0 0 0 2.2914 0.5354 -0.5913 H 0 0 0 0 0 0 0.1295 -0.0364 0.2859 H 0 0 0 0 0 0 0.0411 1.2286 -1.7867 H 0 0 0 0 0 0 -1.3563 1.6405 -0.8039 H 0 0 0 0 0 0 -0.0025 2.7580 -0.9283 H 0 0 0 0 0 0 -1.1347 5.2844 2.3026 H 0 0 0 0 0 0 0.2391 5.4549 3.3878 H 0 0 0 0 0 0 3.4475 9.2191 2.6366 H 0 0 0 0 0 0 3.5059 11.3186 1.0014 H 0 0 0 0 0 0 -0.2900 -1.1749 4.2372 H 0 0 0 0 0 0 -1.0051 -3.5186 4.0755 H 0 0 0 0 0 0 -3.1886 -2.5990 0.4587 H 0 0 0 0 0 0 -2.4611 -0.2334 0.6368 H 0 0 0 0 0 0 -2.6256 -5.2438 4.0184 H 0 0 0 0 0 0 -2.6931 -6.4666 2.7550 H 0 0 0 0 0 0 -1.1699 -5.6463 3.0754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04292319 > -89.3041 > 8.82121e-05 > 1 > ZINC04292319-5359 $$$$ ZINC04294240 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.1291 2.5249 -2.3648 C 0 0 0 0 0 0 4.2479 2.2243 -1.1587 C 0 0 0 0 0 0 3.1296 1.4421 -1.1627 C 0 0 0 0 0 0 2.3499 1.1582 0.1306 C 0 0 1 0 0 0 2.3930 0.0810 0.2977 H 0 0 0 0 0 0 3.0118 1.7818 1.2673 N 0 0 0 0 0 0 4.0998 2.5479 1.2470 C 0 0 0 0 0 0 4.4835 2.9748 2.4373 N 0 0 0 0 0 0 3.5122 2.3851 3.2020 C 0 0 0 0 0 0 2.6157 1.6393 2.5536 N 0 0 0 0 0 0 3.4859 2.4941 4.6874 C 0 0 0 0 0 0 4.3222 1.3944 5.3551 C 0 0 0 0 0 0 4.3019 1.4887 6.8841 C 0 0 0 0 0 0 5.0961 0.4529 7.4205 O 0 0 0 0 0 0 4.7044 2.7999 0.0248 N 0 0 0 0 0 0 0.9111 1.5834 0.0225 C 0 0 0 0 0 0 -0.2002 0.7794 0.0377 C 0 0 0 0 0 0 -1.4192 1.5041 -0.1070 C 0 0 0 0 0 0 -1.2224 2.8543 -0.2298 C 0 0 0 0 0 0 0.4690 3.2637 -0.1681 S 0 0 0 0 0 0 2.6589 0.7813 -2.3762 C 0 0 0 0 0 0 2.5801 -0.4392 -2.5054 O 0 0 0 0 0 0 2.2673 1.6728 -3.3045 N 0 0 0 0 0 0 1.7509 1.4523 -4.6090 C 0 0 0 0 0 0 1.9408 0.2511 -5.3343 C 0 0 0 0 0 0 1.4154 0.1156 -6.6340 C 0 0 0 0 0 0 0.7037 1.1770 -7.2239 C 0 0 0 0 0 0 0.5205 2.3777 -6.5130 C 0 0 0 0 0 0 1.0453 2.5151 -5.2133 C 0 0 0 0 0 0 4.6026 3.1479 -3.0883 H 0 0 0 0 0 0 6.0422 3.0502 -2.0822 H 0 0 0 0 0 0 5.4271 1.6005 -2.8625 H 0 0 0 0 0 0 3.8592 3.4777 4.9735 H 0 0 0 0 0 0 2.4511 2.4402 5.0274 H 0 0 0 0 0 0 3.9475 0.4182 5.0431 H 0 0 0 0 0 0 5.3507 1.4577 4.9965 H 0 0 0 0 0 0 4.6915 2.4522 7.2165 H 0 0 0 0 0 0 3.2826 1.3964 7.2624 H 0 0 0 0 0 0 5.0785 0.5028 8.3652 H 0 0 0 0 0 0 5.5443 3.3582 0.0493 H 0 0 0 0 0 0 -0.1783 -0.2961 0.1423 H 0 0 0 0 0 0 -2.3822 1.0137 -0.1151 H 0 0 0 0 0 0 -1.9635 3.6319 -0.3469 H 0 0 0 0 0 0 2.2978 2.6313 -2.9971 H 0 0 0 0 0 0 2.4916 -0.5783 -4.9163 H 0 0 0 0 0 0 1.5619 -0.8061 -7.1781 H 0 0 0 0 0 0 0.3010 1.0700 -8.2210 H 0 0 0 0 0 0 -0.0240 3.1941 -6.9647 H 0 0 0 0 0 0 0.8923 3.4434 -4.6824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04294240 > 4_R_6_16_3_5 > 15.6768 > 5.9137e-05 > 1 > 4_R_6_16_3_5 > 4_R_6_16_3_5 > ZINC04294240-5360 $$$$ ZINC04304634 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.6120 0.9594 -0.8681 C 0 0 0 0 0 0 2.5721 -0.2184 -0.0836 C 0 0 0 0 0 0 1.3406 -0.7284 0.3852 C 0 0 0 0 0 0 0.1612 -0.0379 0.0511 C 0 0 0 0 0 0 0.2055 1.1193 -0.7170 C 0 0 0 0 0 0 1.4198 1.6437 -1.1932 C 0 0 0 0 0 0 -1.1759 1.6713 -0.9217 C 0 0 0 0 0 0 -2.0344 0.6617 -0.1289 C 0 0 0 0 0 0 -1.1016 -0.3370 0.3932 N 0 0 0 0 0 0 -1.5459 -1.3599 1.3283 C 0 0 0 0 0 0 -1.1857 -1.0382 2.7658 C 0 0 0 0 0 0 -0.5857 -1.9022 3.6068 C 0 0 0 0 0 0 -0.2537 -1.4773 4.9687 C 0 0 0 0 0 0 0.2862 -2.2412 5.7687 O 0 0 0 0 0 0 -0.5995 -0.0910 5.3273 C 0 0 0 0 0 0 -1.2012 0.6850 4.3971 C 0 0 0 0 0 0 -1.5111 0.2501 3.1305 O 0 0 0 0 0 0 -0.2699 0.3026 6.6044 O 0 0 0 0 0 0 -0.5666 1.6449 6.9861 C 0 0 0 0 0 0 -0.1049 1.8686 8.4277 C 0 0 0 0 0 0 -0.3130 2.9538 8.9644 O 0 0 0 0 0 0 0.5063 0.8219 9.0091 N 0 0 0 0 0 0 1.0509 0.6751 10.3149 C 0 0 0 0 0 0 1.5038 -0.6130 10.6746 C 0 0 0 0 0 0 2.0626 -0.8476 11.9459 C 0 0 0 0 0 0 2.1770 0.2074 12.8703 C 0 0 0 0 0 0 1.7341 1.4967 12.5217 C 0 0 0 0 0 0 1.1746 1.7327 11.2506 C 0 0 0 0 0 0 1.8808 2.7890 13.6548 Cl 0 0 0 0 0 0 3.5608 1.3384 -1.2199 H 0 0 0 0 0 0 3.4904 -0.7325 0.1592 H 0 0 0 0 0 0 1.3103 -1.6261 0.9832 H 0 0 0 0 0 0 1.4408 2.5443 -1.7888 H 0 0 0 0 0 0 -1.2548 2.6812 -0.5190 H 0 0 0 0 0 0 -1.4321 1.6817 -1.9812 H 0 0 0 0 0 0 -2.7790 0.1884 -0.7700 H 0 0 0 0 0 0 -2.5559 1.1537 0.6932 H 0 0 0 0 0 0 -2.6281 -1.4754 1.2577 H 0 0 0 0 0 0 -1.1108 -2.3183 1.0420 H 0 0 0 0 0 0 -0.3276 -2.9048 3.3030 H 0 0 0 0 0 0 -1.5000 1.7126 4.5362 H 0 0 0 0 0 0 -0.0497 2.3571 6.3409 H 0 0 0 0 0 0 -1.6391 1.8375 6.9291 H 0 0 0 0 0 0 0.5554 0.0123 8.4043 H 0 0 0 0 0 0 1.4247 -1.4358 9.9778 H 0 0 0 0 0 0 2.4041 -1.8373 12.2120 H 0 0 0 0 0 0 2.6054 0.0317 13.8463 H 0 0 0 0 0 0 0.8534 2.7369 11.0221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC04304634 > 16.1319 > 6.79497e-05 > 1 > ZINC04304634-5361 $$$$ ZINC04307058 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4206 10.2998 1.0086 C 0 0 0 0 0 0 3.1776 9.5908 0.4214 C 0 0 2 0 0 0 3.1405 8.0752 0.6885 C 0 0 0 0 0 0 3.2327 7.5434 1.7952 O 0 0 0 0 0 0 3.0886 7.4250 -0.4749 N 0 0 0 0 0 0 3.2694 8.2614 -1.4982 C 0 0 0 0 0 0 3.3749 7.9609 -2.6835 O 0 0 0 0 0 0 3.3941 9.4970 -1.0161 N 0 0 0 0 0 0 3.0973 5.9664 -0.6030 C 0 0 0 0 0 0 1.6710 5.4189 -0.7060 C 0 0 0 0 0 0 0.7282 6.1877 -0.8898 O 0 0 0 0 0 0 1.5600 4.0868 -0.5934 N 0 0 0 0 0 0 0.4160 3.2423 -0.6408 C 0 0 0 0 0 0 -0.9179 3.7157 -0.7037 C 0 0 0 0 0 0 -1.9939 2.8091 -0.7422 C 0 0 0 0 0 0 -1.7516 1.4241 -0.7151 C 0 0 0 0 0 0 -0.4309 0.9434 -0.6470 C 0 0 0 0 0 0 0.6539 1.8461 -0.6081 C 0 0 0 0 0 0 2.3281 1.2494 -0.5164 S 0 0 0 0 0 0 2.3023 -0.5649 -0.5182 C 0 0 0 0 0 0 1.8318 10.2896 0.7795 C 0 0 0 0 0 0 1.0431 10.8196 -0.2798 C 0 0 0 0 0 0 -0.1717 11.4818 -0.0465 C 0 0 0 0 0 0 -0.6384 11.6422 1.2628 C 0 0 0 0 0 0 0.1082 11.1353 2.3402 C 0 0 0 0 0 0 1.3421 10.4544 2.1196 C 0 0 0 0 0 0 2.0216 9.9688 3.2675 C 0 0 0 0 0 0 1.5096 10.1524 4.5656 C 0 0 0 0 0 0 0.2964 10.8307 4.7569 C 0 0 0 0 0 0 -0.4027 11.3199 3.6423 C 0 0 0 0 0 0 5.3358 9.7545 0.7740 H 0 0 0 0 0 0 4.5227 11.3031 0.5949 H 0 0 0 0 0 0 4.3963 10.4131 2.0884 H 0 0 0 0 0 0 3.5394 10.2979 -1.6071 H 0 0 0 0 0 0 3.6009 5.5098 0.2507 H 0 0 0 0 0 0 3.6546 5.6608 -1.4900 H 0 0 0 0 0 0 2.4237 3.5764 -0.4759 H 0 0 0 0 0 0 -1.1480 4.7697 -0.7198 H 0 0 0 0 0 0 -3.0071 3.1817 -0.7910 H 0 0 0 0 0 0 -2.5796 0.7305 -0.7443 H 0 0 0 0 0 0 -0.2714 -0.1223 -0.6242 H 0 0 0 0 0 0 3.3204 -0.9515 -0.4694 H 0 0 0 0 0 0 1.7532 -0.9434 0.3442 H 0 0 0 0 0 0 1.8382 -0.9426 -1.4295 H 0 0 0 0 0 0 1.3400 10.7321 -1.3130 H 0 0 0 0 0 0 -0.7474 11.8665 -0.8759 H 0 0 0 0 0 0 -1.5745 12.1531 1.4350 H 0 0 0 0 0 0 2.9473 9.4283 3.2045 H 0 0 0 0 0 0 2.0507 9.7638 5.4161 H 0 0 0 0 0 0 -0.0991 10.9701 5.7524 H 0 0 0 0 0 0 -1.3390 11.8373 3.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04307058 > 2_S_8_3_21_1 > -27.6376 > 0.00010331 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC04307058-5362 $$$$ ZINC04308486 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4076 7.8576 -0.8900 C 0 0 0 0 0 0 -1.3918 6.3232 -0.7385 C 0 0 0 0 0 0 -0.1238 5.7114 -0.0809 C 0 0 2 0 0 0 0.0633 6.1442 1.3773 C 0 0 0 0 0 0 -0.7907 6.0255 2.2583 O 0 0 0 0 0 0 1.2658 6.7056 1.5075 N 0 0 0 0 0 0 1.8643 6.8453 0.3200 C 0 0 0 0 0 0 2.9317 7.4098 0.1006 O 0 0 0 0 0 0 1.0819 6.3152 -0.6214 N 0 0 0 0 0 0 1.7646 7.2971 2.7498 C 0 0 0 0 0 0 2.6030 6.2867 3.5377 C 0 0 0 0 0 0 2.8957 5.2014 3.0355 O 0 0 0 0 0 0 2.9592 6.6779 4.7719 N 0 0 0 0 0 0 3.6987 5.9922 5.7826 C 0 0 0 0 0 0 4.5990 4.9487 5.4495 C 0 0 0 0 0 0 5.3349 4.2821 6.4433 C 0 0 0 0 0 0 5.1936 4.6557 7.7879 C 0 0 0 0 0 0 4.3193 5.7004 8.1358 C 0 0 0 0 0 0 3.5606 6.3845 7.1517 C 0 0 0 0 0 0 2.6628 7.5111 7.5841 C 0 0 0 0 0 0 2.1690 8.3342 6.8102 O 0 0 0 0 0 0 2.3302 7.6351 9.0682 C 0 0 0 0 0 0 -0.1250 4.1736 -0.1709 C 0 0 0 0 0 0 0.9296 3.4612 -0.7967 C 0 0 0 0 0 0 0.9001 2.0547 -0.8734 C 0 0 0 0 0 0 -0.1809 1.3388 -0.3299 C 0 0 0 0 0 0 -1.2338 2.0308 0.2931 C 0 0 0 0 0 0 -1.2061 3.4369 0.3709 C 0 0 0 0 0 0 -0.2082 -0.0121 -0.4073 F 0 0 0 0 0 0 -2.3439 8.1869 -1.3415 H 0 0 0 0 0 0 -1.3200 8.3584 0.0747 H 0 0 0 0 0 0 -0.5990 8.2126 -1.5294 H 0 0 0 0 0 0 -1.5177 5.8841 -1.7288 H 0 0 0 0 0 0 -2.2752 6.0244 -0.1725 H 0 0 0 0 0 0 1.3180 6.3133 -1.5989 H 0 0 0 0 0 0 2.3773 8.1750 2.5387 H 0 0 0 0 0 0 0.9346 7.6401 3.3701 H 0 0 0 0 0 0 2.5600 7.5583 5.0782 H 0 0 0 0 0 0 4.7512 4.6420 4.4255 H 0 0 0 0 0 0 6.0119 3.4862 6.1679 H 0 0 0 0 0 0 5.7634 4.1457 8.5519 H 0 0 0 0 0 0 4.2555 5.9664 9.1801 H 0 0 0 0 0 0 3.1991 7.9853 9.6244 H 0 0 0 0 0 0 1.5209 8.3509 9.2115 H 0 0 0 0 0 0 2.0103 6.6740 9.4701 H 0 0 0 0 0 0 1.7804 3.9729 -1.2206 H 0 0 0 0 0 0 1.7093 1.5188 -1.3470 H 0 0 0 0 0 0 -2.0604 1.4786 0.7150 H 0 0 0 0 0 0 -2.0206 3.9469 0.8656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04308486 > 3_S_9_4_23_2 > -14.7442 > 0.000108343 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC04308486-5363 $$$$ ZINC04308530 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5029 4.0259 -2.2902 C 0 0 0 0 0 0 -1.4056 4.7494 -0.9315 C 0 0 0 0 0 0 -0.6993 3.9678 0.2104 C 0 0 2 0 0 0 0.7793 3.6930 -0.0893 C 0 0 0 0 0 0 1.6418 4.5619 -0.2327 O 0 0 0 0 0 0 0.9658 2.3746 -0.1579 N 0 0 0 0 0 0 -0.1629 1.7092 0.1061 C 0 0 0 0 0 0 -0.2879 0.4919 0.2008 O 0 0 0 0 0 0 -1.1544 2.5884 0.2550 N 0 0 0 0 0 0 2.2700 1.7391 -0.3465 C 0 0 0 0 0 0 2.5382 1.4739 -1.8318 C 0 0 0 0 0 0 1.6725 1.7285 -2.6697 O 0 0 0 0 0 0 3.7538 0.9781 -2.1177 N 0 0 0 0 0 0 4.3053 0.6187 -3.3779 C 0 0 0 0 0 0 3.5257 0.3269 -4.5224 C 0 0 0 0 0 0 4.1466 -0.0433 -5.7306 C 0 0 0 0 0 0 5.5519 -0.1359 -5.8153 C 0 0 0 0 0 0 6.3291 0.1430 -4.6724 C 0 0 0 0 0 0 5.7098 0.5130 -3.4632 C 0 0 0 0 0 0 6.2264 -0.5340 -7.1211 C 0 0 0 0 0 0 5.8328 -1.9565 -7.5462 C 0 0 0 0 0 0 5.9477 0.4890 -8.2323 C 0 0 0 0 0 0 -0.8402 4.6910 1.5642 C 0 0 0 0 0 0 -0.3810 6.0234 1.7038 C 0 0 0 0 0 0 -0.5086 6.7083 2.9278 C 0 0 0 0 0 0 -1.1022 6.0728 4.0320 C 0 0 0 0 0 0 -1.5673 4.7518 3.9103 C 0 0 0 0 0 0 -1.4398 4.0646 2.6868 C 0 0 0 0 0 0 -1.2258 6.7298 5.2085 F 0 0 0 0 0 0 -1.9881 4.6626 -3.0302 H 0 0 0 0 0 0 -0.5181 3.7672 -2.6825 H 0 0 0 0 0 0 -2.0860 3.1072 -2.2225 H 0 0 0 0 0 0 -2.4162 5.0034 -0.6100 H 0 0 0 0 0 0 -0.8989 5.7029 -1.0866 H 0 0 0 0 0 0 -2.1074 2.3206 0.4326 H 0 0 0 0 0 0 3.0622 2.3720 0.0569 H 0 0 0 0 0 0 2.3159 0.7944 0.1977 H 0 0 0 0 0 0 4.3796 0.8939 -1.3340 H 0 0 0 0 0 0 2.4473 0.3726 -4.4973 H 0 0 0 0 0 0 3.5337 -0.2581 -6.5935 H 0 0 0 0 0 0 7.4063 0.0752 -4.7165 H 0 0 0 0 0 0 6.3294 0.7222 -2.6037 H 0 0 0 0 0 0 7.3041 -0.5367 -6.9509 H 0 0 0 0 0 0 6.0776 -2.6776 -6.7657 H 0 0 0 0 0 0 4.7644 -2.0368 -7.7476 H 0 0 0 0 0 0 6.3627 -2.2575 -8.4502 H 0 0 0 0 0 0 6.2728 1.4861 -7.9335 H 0 0 0 0 0 0 6.4798 0.2301 -9.1479 H 0 0 0 0 0 0 4.8858 0.5457 -8.4723 H 0 0 0 0 0 0 0.0868 6.5292 0.8708 H 0 0 0 0 0 0 -0.1495 7.7223 3.0238 H 0 0 0 0 0 0 -2.0231 4.2679 4.7614 H 0 0 0 0 0 0 -1.8103 3.0519 2.6357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04308530 > 3_S_9_4_23_2 > -31.7328 > 7.19264e-05 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC04308530-5364 $$$$ ZINC04308566 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.5211 4.0368 -2.2590 C 0 0 0 0 0 0 -1.4045 4.7608 -0.9021 C 0 0 0 0 0 0 -0.6877 3.9771 0.2317 C 0 0 2 0 0 0 0.7861 3.6963 -0.0854 C 0 0 0 0 0 0 1.6500 4.5614 -0.2411 O 0 0 0 0 0 0 0.9668 2.3771 -0.1543 N 0 0 0 0 0 0 -0.1614 1.7163 0.1233 C 0 0 0 0 0 0 -0.2899 0.4996 0.2198 O 0 0 0 0 0 0 -1.1477 2.5996 0.2828 N 0 0 0 0 0 0 2.2664 1.7363 -0.3556 C 0 0 0 0 0 0 2.5166 1.4645 -1.8428 C 0 0 0 0 0 0 1.6445 1.7237 -2.6727 O 0 0 0 0 0 0 3.7246 0.9573 -2.1411 N 0 0 0 0 0 0 4.2584 0.5909 -3.4067 C 0 0 0 0 0 0 3.4640 0.3053 -4.5423 C 0 0 0 0 0 0 4.0653 -0.0717 -5.7587 C 0 0 0 0 0 0 5.4735 -0.1789 -5.8625 C 0 0 0 0 0 0 6.2577 0.0942 -4.7257 C 0 0 0 0 0 0 5.6596 0.4714 -3.5086 C 0 0 0 0 0 0 6.1446 -0.5403 -7.0101 O 0 0 0 0 0 0 5.3839 -0.8046 -8.1799 C 0 0 0 0 0 0 6.3491 -1.1661 -9.3101 C 0 0 0 0 0 0 -0.8096 4.7017 1.5866 C 0 0 0 0 0 0 -0.3429 6.0321 1.7199 C 0 0 0 0 0 0 -0.4531 6.7183 2.9450 C 0 0 0 0 0 0 -1.0364 6.0861 4.0565 C 0 0 0 0 0 0 -1.5086 4.7671 3.9410 C 0 0 0 0 0 0 -1.3986 4.0786 2.7166 C 0 0 0 0 0 0 -1.1433 6.7444 5.2339 F 0 0 0 0 0 0 -2.1071 3.1206 -2.1837 H 0 0 0 0 0 0 -2.0126 4.6751 -2.9935 H 0 0 0 0 0 0 -0.5421 3.7740 -2.6630 H 0 0 0 0 0 0 -2.4102 5.0190 -0.5687 H 0 0 0 0 0 0 -0.8960 5.7123 -1.0638 H 0 0 0 0 0 0 -2.0996 2.3358 0.4722 H 0 0 0 0 0 0 3.0656 2.3677 0.0361 H 0 0 0 0 0 0 2.3152 0.7936 0.1918 H 0 0 0 0 0 0 4.3582 0.8702 -1.3636 H 0 0 0 0 0 0 2.3866 0.3608 -4.5044 H 0 0 0 0 0 0 3.4184 -0.2761 -6.5975 H 0 0 0 0 0 0 7.3326 0.0128 -4.7925 H 0 0 0 0 0 0 6.2936 0.6745 -2.6583 H 0 0 0 0 0 0 4.6949 -1.6329 -8.0071 H 0 0 0 0 0 0 4.8010 0.0737 -8.4621 H 0 0 0 0 0 0 7.0420 -0.3479 -9.5069 H 0 0 0 0 0 0 6.9362 -2.0481 -9.0537 H 0 0 0 0 0 0 5.8088 -1.3783 -10.2326 H 0 0 0 0 0 0 0.1173 6.5355 0.8812 H 0 0 0 0 0 0 -0.0885 7.7308 3.0361 H 0 0 0 0 0 0 -1.9565 4.2857 4.7979 H 0 0 0 0 0 0 -1.7741 3.0676 2.6706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04308566 > 3_S_9_4_23_2 > -30.5313 > 0.000120153 > 1 > 3_S_9_4_23_2 > 3_S_9_4_23_2 > ZINC04308566-5365 $$$$ ZINC04308585 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.9941 11.3166 0.3623 C 0 0 0 0 0 0 -4.9788 10.2426 0.8668 C 0 0 0 0 0 0 -4.7925 8.8132 0.2862 C 0 0 2 0 0 0 -3.4547 8.1767 0.6777 C 0 0 0 0 0 0 -3.0433 8.0610 1.8341 O 0 0 0 0 0 0 -2.8047 7.8252 -0.4322 N 0 0 0 0 0 0 -3.4422 8.2628 -1.5233 C 0 0 0 0 0 0 -3.0449 8.1860 -2.6818 O 0 0 0 0 0 0 -4.5734 8.8625 -1.1491 N 0 0 0 0 0 0 -1.4636 7.2398 -0.4448 C 0 0 0 0 0 0 -1.5406 5.7103 -0.4626 C 0 0 0 0 0 0 -2.6061 5.1502 -0.7169 O 0 0 0 0 0 0 -0.3974 5.0672 -0.1721 N 0 0 0 0 0 0 -0.1536 3.6670 -0.1194 C 0 0 0 0 0 0 0.9311 3.2258 0.6684 C 0 0 0 0 0 0 1.2444 1.8553 0.7484 C 0 0 0 0 0 0 0.4814 0.9125 0.0339 C 0 0 0 0 0 0 -0.5970 1.3425 -0.7658 C 0 0 0 0 0 0 -0.9083 2.7141 -0.8470 C 0 0 0 0 0 0 -1.5635 0.1881 -1.6927 S 0 0 0 0 0 0 -1.3997 -1.4349 -0.9004 C 0 0 0 0 0 0 -5.9489 7.8803 0.6925 C 0 0 0 0 0 0 -6.2517 7.6888 2.0624 C 0 0 0 0 0 0 -7.3095 6.8472 2.4581 C 0 0 0 0 0 0 -8.0827 6.1843 1.4894 C 0 0 0 0 0 0 -7.7952 6.3626 0.1250 C 0 0 0 0 0 0 -6.7377 7.2043 -0.2730 C 0 0 0 0 0 0 -9.1011 5.3779 1.8692 F 0 0 0 0 0 0 -2.9603 11.0527 0.5873 H 0 0 0 0 0 0 -4.0766 11.4720 -0.7137 H 0 0 0 0 0 0 -4.1955 12.2745 0.8426 H 0 0 0 0 0 0 -5.9914 10.5804 0.6434 H 0 0 0 0 0 0 -4.9176 10.2044 1.9553 H 0 0 0 0 0 0 -5.2173 9.2810 -1.7987 H 0 0 0 0 0 0 -0.8975 7.5697 0.4278 H 0 0 0 0 0 0 -0.9065 7.5728 -1.3220 H 0 0 0 0 0 0 0.3717 5.6551 0.1041 H 0 0 0 0 0 0 1.5290 3.9324 1.2257 H 0 0 0 0 0 0 2.0734 1.5256 1.3573 H 0 0 0 0 0 0 0.7404 -0.1326 0.0989 H 0 0 0 0 0 0 -1.7299 3.0153 -1.4801 H 0 0 0 0 0 0 -0.3868 -1.8208 -1.0124 H 0 0 0 0 0 0 -1.6392 -1.3673 0.1610 H 0 0 0 0 0 0 -2.0859 -2.1442 -1.3629 H 0 0 0 0 0 0 -5.6630 8.1779 2.8255 H 0 0 0 0 0 0 -7.5285 6.7039 3.5058 H 0 0 0 0 0 0 -8.3880 5.8470 -0.6160 H 0 0 0 0 0 0 -6.5455 7.3088 -1.3302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04308585 > 3_S_9_4_22_2 > -24.8747 > 0.000132566 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC04308585-5366 $$$$ ZINC04309169 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6139 2.5670 2.6576 C 0 0 0 0 0 0 -1.5614 1.0322 2.5490 C 0 0 0 0 0 0 -1.0681 0.5860 1.1783 C 0 0 0 0 0 0 0.0763 0.7619 0.7599 O 0 0 0 0 0 0 -2.0640 -0.0324 0.5440 N 0 0 0 0 0 0 -3.1416 -0.1516 1.3290 C 0 0 0 0 0 0 -4.1791 -0.7500 1.0626 O 0 0 0 0 0 0 -2.8953 0.4658 2.4879 N 0 0 0 0 0 0 -1.9246 -0.6633 -0.7683 C 0 0 0 0 0 0 -2.1972 0.3562 -1.8767 C 0 0 0 0 0 0 -2.9708 1.2912 -1.6743 O 0 0 0 0 0 0 -1.5388 0.1582 -3.0276 N 0 0 0 0 0 0 -1.5311 0.9663 -4.1946 C 0 0 0 0 0 0 -2.6387 1.7494 -4.5988 C 0 0 0 0 0 0 -2.5783 2.5060 -5.7853 C 0 0 0 0 0 0 -1.4183 2.4800 -6.5826 C 0 0 0 0 0 0 -0.3168 1.6949 -6.1929 C 0 0 0 0 0 0 -0.3722 0.9409 -5.0047 C 0 0 0 0 0 0 1.0323 -0.0253 -4.5322 S 0 0 0 0 0 0 1.9110 1.1585 -3.5677 C 0 0 0 0 0 0 1.7091 1.2208 -2.1752 C 0 0 0 0 0 0 2.4009 2.1760 -1.4061 C 0 0 0 0 0 0 3.2987 3.0648 -2.0285 C 0 0 0 0 0 0 3.5058 2.9971 -3.4206 C 0 0 0 0 0 0 2.8123 2.0430 -4.1918 C 0 0 0 0 0 0 4.1463 4.2348 -1.0875 Cl 0 0 0 0 0 0 -0.7407 0.3966 3.6862 C 0 0 0 0 0 0 -2.1172 2.8855 3.5705 H 0 0 0 0 0 0 -0.6093 2.9924 2.6685 H 0 0 0 0 0 0 -2.1442 3.0131 1.8141 H 0 0 0 0 0 0 -3.5676 0.5097 3.2365 H 0 0 0 0 0 0 -2.6260 -1.4918 -0.8793 H 0 0 0 0 0 0 -0.9244 -1.0858 -0.8771 H 0 0 0 0 0 0 -0.8527 -0.5818 -3.0343 H 0 0 0 0 0 0 -3.5458 1.7758 -4.0126 H 0 0 0 0 0 0 -3.4275 3.1041 -6.0837 H 0 0 0 0 0 0 -1.3747 3.0597 -7.4934 H 0 0 0 0 0 0 0.5724 1.6721 -6.8052 H 0 0 0 0 0 0 1.0245 0.5437 -1.6885 H 0 0 0 0 0 0 2.2387 2.2248 -0.3388 H 0 0 0 0 0 0 4.1960 3.6790 -3.8947 H 0 0 0 0 0 0 2.9698 1.9926 -5.2590 H 0 0 0 0 0 0 -0.6560 -0.6849 3.5690 H 0 0 0 0 0 0 0.2729 0.8000 3.7075 H 0 0 0 0 0 0 -1.1922 0.5904 4.6593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04309169 > -47.2258 > 0.000121254 > 1 > ZINC04309169-5367 $$$$ ZINC04309581 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.5262 -0.1605 2.8449 C 0 0 0 0 0 0 4.2784 0.2181 2.0455 C 0 0 0 0 0 0 4.6309 1.2424 1.1276 O 0 0 0 0 0 0 3.6501 1.7328 0.2894 C 0 0 0 0 0 0 2.3008 1.2999 0.2838 C 0 0 0 0 0 0 1.3610 1.8587 -0.6106 C 0 0 0 0 0 0 1.7838 2.8651 -1.5081 C 0 0 0 0 0 0 3.1212 3.3017 -1.5113 C 0 0 0 0 0 0 4.0432 2.7364 -0.6148 C 0 0 0 0 0 0 5.3393 3.1489 -0.6057 O 0 0 0 0 0 0 -0.0322 1.3823 -0.5444 C 0 0 0 0 0 0 -1.1683 2.0727 -0.7837 C 0 0 0 0 0 0 -2.4903 1.4665 -0.7145 C 0 0 0 0 0 0 -2.7219 0.2938 -0.4092 O 0 0 0 0 0 0 -3.4561 2.3654 -0.9973 N 0 0 0 0 0 0 -3.1066 3.6560 -1.2132 C 0 0 0 0 0 0 -4.1178 4.9588 -1.4640 S 0 0 0 0 0 0 -1.3791 3.7856 -1.1404 S 0 0 0 0 0 0 -4.7967 1.9001 -1.0403 N 0 0 0 0 0 0 -5.3052 1.3861 -2.1697 C 0 0 0 0 0 0 -4.6730 1.3434 -3.2238 O 0 0 0 0 0 0 -6.7317 0.9322 -2.1139 C 0 0 0 0 0 0 -7.5702 1.0822 -3.2359 C 0 0 0 0 0 0 -8.9001 0.6288 -3.1574 C 0 0 0 0 0 0 -9.3381 0.0300 -1.9643 C 0 0 0 0 0 0 -8.5405 -0.1352 -0.8914 N 0 0 0 0 0 0 -7.2657 0.2937 -0.9761 C 0 0 0 0 0 0 6.3166 -0.5228 2.1871 H 0 0 0 0 0 0 5.9137 0.6978 3.3942 H 0 0 0 0 0 0 5.3040 -0.9472 3.5661 H 0 0 0 0 0 0 3.4993 0.5667 2.7252 H 0 0 0 0 0 0 3.9035 -0.6582 1.5140 H 0 0 0 0 0 0 1.9631 0.5371 0.9680 H 0 0 0 0 0 0 1.1008 3.2991 -2.2215 H 0 0 0 0 0 0 3.4424 4.0667 -2.2030 H 0 0 0 0 0 0 5.8035 2.6549 0.0570 H 0 0 0 0 0 0 -0.1323 0.3274 -0.3228 H 0 0 0 0 0 0 -5.2670 2.0115 -0.1580 H 0 0 0 0 0 0 -7.2040 1.5433 -4.1425 H 0 0 0 0 0 0 -9.5717 0.7346 -3.9967 H 0 0 0 0 0 0 -10.3527 -0.3279 -1.8699 H 0 0 0 0 0 0 -6.6597 0.1272 -0.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC04309581 > -53.5395 > 0.00012593 > 1 > ZINC04309581-5368 $$$$ ZINC04309724 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.4782 8.1092 -0.7243 C 0 0 0 0 0 0 1.8358 8.5737 -0.2428 C 0 0 0 0 0 0 2.7701 7.7923 0.1828 N 0 0 0 0 0 0 2.5928 6.4493 0.2010 N 0 0 0 0 0 0 3.5575 5.5640 0.4891 C 0 0 0 0 0 0 4.6939 5.8750 0.8461 O 0 0 0 0 0 0 3.1322 4.1263 0.4168 C 0 0 0 0 0 0 3.7135 3.1700 1.2711 C 0 0 0 0 0 0 3.3057 1.8318 1.1695 C 0 0 0 0 0 0 2.3809 1.4135 0.2852 N 0 0 0 0 0 0 1.8372 2.3210 -0.5453 C 0 0 0 0 0 0 2.1732 3.6849 -0.5221 C 0 0 0 0 0 0 2.1422 10.0504 -0.2941 C 0 0 0 0 0 0 2.8535 10.4290 -1.5976 C 0 0 0 0 0 0 2.2989 11.1938 -2.3846 O 0 0 0 0 0 0 4.0689 9.8883 -1.7885 N 0 0 0 0 0 0 4.9362 9.9555 -2.9078 C 0 0 0 0 0 0 4.8834 10.9705 -3.8918 C 0 0 0 0 0 0 5.7946 10.9705 -4.9768 C 0 0 0 0 0 0 6.7623 9.9448 -5.0489 C 0 0 0 0 0 0 6.8236 8.9418 -4.0636 C 0 0 0 0 0 0 5.9119 8.9401 -2.9826 C 0 0 0 0 0 0 5.9036 7.9945 -1.9764 O 0 0 0 0 0 0 6.8744 6.9588 -2.0106 C 0 0 0 0 0 0 7.8953 9.9040 -6.3523 Cl 0 0 0 0 0 0 5.7985 11.9227 -5.9758 O 0 0 0 0 0 0 4.8009 12.9333 -5.9510 C 0 0 0 0 0 0 -0.3112 8.6050 -0.1589 H 0 0 0 0 0 0 0.3412 8.3738 -1.7735 H 0 0 0 0 0 0 0.3097 7.0378 -0.6346 H 0 0 0 0 0 0 1.6817 6.1045 -0.0543 H 0 0 0 0 0 0 4.4657 3.4619 1.9911 H 0 0 0 0 0 0 3.7321 1.0774 1.8141 H 0 0 0 0 0 0 1.1123 1.9482 -1.2538 H 0 0 0 0 0 0 1.7169 4.3551 -1.2347 H 0 0 0 0 0 0 1.2289 10.6361 -0.1851 H 0 0 0 0 0 0 2.7872 10.3336 0.5389 H 0 0 0 0 0 0 4.3614 9.2124 -1.0924 H 0 0 0 0 0 0 4.1466 11.7516 -3.8046 H 0 0 0 0 0 0 7.5835 8.1832 -4.1635 H 0 0 0 0 0 0 6.7723 6.3459 -2.9069 H 0 0 0 0 0 0 7.8876 7.3595 -1.9588 H 0 0 0 0 0 0 6.7338 6.3069 -1.1481 H 0 0 0 0 0 0 3.7978 12.5068 -5.9983 H 0 0 0 0 0 0 4.8875 13.5575 -5.0606 H 0 0 0 0 0 0 4.9241 13.5807 -6.8191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04309724 > -31.0834 > 8.69912e-05 > 1 > ZINC04309724-5369 $$$$ ZINC04312174 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.8052 2.7067 -3.0448 C 0 0 0 0 0 0 2.3405 3.6177 -3.9758 C 0 0 0 0 0 0 3.0245 4.7639 -3.5264 C 0 0 0 0 0 0 3.1724 4.9961 -2.1470 C 0 0 0 0 0 0 2.6369 4.0856 -1.2162 C 0 0 0 0 0 0 1.9479 2.9355 -1.6564 C 0 0 0 0 0 0 1.3767 1.9599 -0.6271 C 0 0 2 0 0 0 1.3281 2.4395 0.3521 H 0 0 0 0 0 0 2.1983 0.6886 -0.4982 C 0 0 0 0 0 0 3.4604 0.5854 -0.0170 C 0 0 0 0 0 0 4.2312 -0.6496 0.1909 C 0 0 0 0 0 0 3.7944 -1.6370 1.1009 C 0 0 0 0 0 0 4.5579 -2.8027 1.3076 C 0 0 0 0 0 0 5.7688 -2.9842 0.6134 C 0 0 0 0 0 0 6.2165 -1.9982 -0.2859 C 0 0 0 0 0 0 5.4519 -0.8331 -0.4932 C 0 0 0 0 0 0 6.7061 -4.4088 0.8687 Cl 0 0 0 0 0 0 4.1081 1.6682 0.4349 O 0 0 0 0 0 0 1.3452 -0.4155 -0.9534 C 0 0 0 0 0 0 1.6503 -1.5993 -1.1157 O 0 0 0 0 0 0 -0.0401 0.1679 -1.2248 C 0 0 0 0 0 0 -1.0419 -0.4619 -1.5701 O 0 0 0 0 0 0 0.0388 1.4845 -0.9823 N 0 0 0 0 0 0 -1.0982 2.4026 -0.9864 C 0 0 0 0 0 0 -1.9167 2.2592 0.3047 C 0 0 2 0 0 0 -2.2816 1.2366 0.4193 H 0 0 0 0 0 0 -3.0963 3.2210 0.4044 C 0 0 0 0 0 0 -3.3036 3.2846 1.9013 C 0 0 0 0 0 0 -1.8698 3.2509 2.4246 C 0 0 0 0 0 0 -1.1040 2.5695 1.4330 O 0 0 0 0 0 0 3.5475 5.6525 -4.4178 O 0 0 0 0 0 0 1.2863 1.8326 -3.4097 H 0 0 0 0 0 0 2.2208 3.4256 -5.0318 H 0 0 0 0 0 0 3.6997 5.8737 -1.8020 H 0 0 0 0 0 0 2.7638 4.2726 -0.1595 H 0 0 0 0 0 0 2.8651 -1.5087 1.6366 H 0 0 0 0 0 0 4.2140 -3.5603 1.9963 H 0 0 0 0 0 0 7.1456 -2.1397 -0.8184 H 0 0 0 0 0 0 5.7996 -0.0844 -1.1908 H 0 0 0 0 0 0 4.9360 1.3724 0.7853 H 0 0 0 0 0 0 -0.7447 3.4286 -1.0949 H 0 0 0 0 0 0 -1.7274 2.1978 -1.8542 H 0 0 0 0 0 0 -2.8256 4.2064 0.0222 H 0 0 0 0 0 0 -3.9760 2.8715 -0.1370 H 0 0 0 0 0 0 -3.8459 2.4010 2.2409 H 0 0 0 0 0 0 -3.8545 4.1683 2.2243 H 0 0 0 0 0 0 -1.7960 2.7562 3.3936 H 0 0 0 0 0 0 -1.4758 4.2624 2.5310 H 0 0 0 0 0 0 3.4041 5.4152 -5.3204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC04312174 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > 42.4097 > 4.90972e-05 > 1 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > ZINC04312174-5370 $$$$ ZINC04312174 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.5507 3.1194 -3.2783 C 0 0 0 0 0 0 2.1561 4.0654 -4.1282 C 0 0 0 0 0 0 3.2158 4.8627 -3.6544 C 0 0 0 0 0 0 3.6682 4.7122 -2.3314 C 0 0 0 0 0 0 3.0635 3.7670 -1.4812 C 0 0 0 0 0 0 1.9988 2.9649 -1.9447 C 0 0 0 0 0 0 1.3851 1.9377 -0.9927 C 0 0 2 0 0 0 1.3812 2.3749 0.0079 H 0 0 0 0 0 0 2.1904 0.6140 -1.0263 C 0 0 1 0 0 0 2.3949 -0.0283 0.3553 C 0 0 0 0 0 0 3.6293 -0.8408 0.5822 C 0 0 0 0 0 0 3.9963 -1.1659 1.9095 C 0 0 0 0 0 0 5.1450 -1.9390 2.1705 C 0 0 0 0 0 0 5.9367 -2.4060 1.1059 C 0 0 0 0 0 0 5.5751 -2.1030 -0.2194 C 0 0 0 0 0 0 4.4272 -1.3287 -0.4825 C 0 0 0 0 0 0 7.3427 -3.3523 1.4238 Cl 0 0 0 0 0 0 1.5643 0.1636 1.2445 O 0 0 0 0 0 0 1.2689 -0.2973 -1.8127 C 0 0 0 0 0 0 1.6190 -1.3351 -2.3799 O 0 0 0 0 0 0 -0.1238 0.3212 -1.8249 C 0 0 0 0 0 0 -1.1604 -0.2230 -2.2064 O 0 0 0 0 0 0 0.0085 1.5598 -1.3315 N 0 0 0 0 0 0 -1.0990 2.4809 -1.0851 C 0 0 0 0 0 0 -1.7327 2.2096 0.2855 C 0 0 2 0 0 0 -2.0175 1.1595 0.3832 H 0 0 0 0 0 0 -2.9246 3.1025 0.6182 C 0 0 0 0 0 0 -2.9164 3.1545 2.1405 C 0 0 0 0 0 0 -1.5483 2.5868 2.5297 C 0 0 0 0 0 0 -0.8182 2.5479 1.3129 O 0 0 0 0 0 0 3.8106 5.7804 -4.4674 O 0 0 0 0 0 0 0.7420 2.5202 -3.6703 H 0 0 0 0 0 0 1.7994 4.1695 -5.1424 H 0 0 0 0 0 0 4.4810 5.3248 -1.9683 H 0 0 0 0 0 0 3.4231 3.6662 -0.4670 H 0 0 0 0 0 0 3.3964 -0.8199 2.7404 H 0 0 0 0 0 0 5.4184 -2.1775 3.1881 H 0 0 0 0 0 0 6.1775 -2.4734 -1.0363 H 0 0 0 0 0 0 4.1725 -1.1395 -1.5149 H 0 0 0 0 0 0 3.1429 0.7513 -1.5350 H 0 0 0 0 0 0 -0.7442 3.5107 -1.1412 H 0 0 0 0 0 0 -1.8486 2.3683 -1.8704 H 0 0 0 0 0 0 -2.7685 4.1055 0.2188 H 0 0 0 0 0 0 -3.8602 2.7192 0.2096 H 0 0 0 0 0 0 -3.7184 2.5537 2.5707 H 0 0 0 0 0 0 -3.0381 4.1791 2.4932 H 0 0 0 0 0 0 -1.6473 1.5732 2.9217 H 0 0 0 0 0 0 -1.0373 3.1928 3.2783 H 0 0 0 0 0 0 3.4405 5.8214 -5.3354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC04312174 > 7_S_23_6_9_8 > 9_S_19_10_7_40 > 25_S_30_24_27_26 > 22.4997 > 5.43457e-05 > 1 > 7_S_23_6_9_8 > 9_S_19_10_7_40 > 25_S_30_24_27_26 > 7_S_23_6_9_8 > 9_S_19_10_7_40 > 25_S_30_24_27_26 > ZINC04312174-5371 $$$$ ZINC04312174 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.8035 2.6061 -3.0645 C 0 0 0 0 0 0 2.2488 3.5151 -4.0436 C 0 0 0 0 0 0 2.7265 4.7838 -3.6614 C 0 0 0 0 0 0 2.7548 5.1423 -2.3015 C 0 0 0 0 0 0 2.3069 4.2352 -1.3228 C 0 0 0 0 0 0 1.8323 2.9596 -1.6963 C 0 0 0 0 0 0 1.3670 1.9801 -0.6205 C 0 0 2 0 0 0 1.3377 2.4776 0.3496 H 0 0 0 0 0 0 2.2583 0.7534 -0.5107 C 0 0 0 0 0 0 3.5657 0.7270 -0.1560 C 0 0 0 0 0 0 4.3233 1.9183 0.2405 C 0 0 0 0 0 0 5.3964 2.3674 -0.5575 C 0 0 0 0 0 0 6.1212 3.5183 -0.1904 C 0 0 0 0 0 0 5.7838 4.2189 0.9830 C 0 0 0 0 0 0 4.7248 3.7653 1.7920 C 0 0 0 0 0 0 3.9981 2.6162 1.4235 C 0 0 0 0 0 0 6.6676 5.6297 1.4308 Cl 0 0 0 0 0 0 4.2804 -0.4015 -0.0471 O 0 0 0 0 0 0 1.4242 -0.4100 -0.8389 C 0 0 0 0 0 0 1.7621 -1.5921 -0.9383 O 0 0 0 0 0 0 0.0024 0.1039 -1.0599 C 0 0 0 0 0 0 -0.9907 -0.5815 -1.3122 O 0 0 0 0 0 0 0.0384 1.4347 -0.8964 N 0 0 0 0 0 0 -1.1370 2.3034 -0.8858 C 0 0 0 0 0 0 -1.8469 2.2387 0.4740 C 0 0 2 0 0 0 -2.1416 1.2136 0.7073 H 0 0 0 0 0 0 -3.0694 3.1440 0.5811 C 0 0 0 0 0 0 -3.1772 3.3234 2.0791 C 0 0 0 0 0 0 -1.7118 3.4011 2.5010 C 0 0 0 0 0 0 -0.9745 2.6974 1.5030 O 0 0 0 0 0 0 3.1637 5.6707 -4.5993 O 0 0 0 0 0 0 1.4447 1.6355 -3.3744 H 0 0 0 0 0 0 2.2213 3.2265 -5.0840 H 0 0 0 0 0 0 3.1226 6.1151 -2.0083 H 0 0 0 0 0 0 2.3393 4.5246 -0.2824 H 0 0 0 0 0 0 5.6515 1.8424 -1.4673 H 0 0 0 0 0 0 6.9324 3.8691 -0.8115 H 0 0 0 0 0 0 4.4712 4.3016 2.6948 H 0 0 0 0 0 0 3.1877 2.2738 2.0511 H 0 0 0 0 0 0 5.1350 -0.1679 0.2837 H 0 0 0 0 0 0 -0.8433 3.3298 -1.1080 H 0 0 0 0 0 0 -1.8210 1.9992 -1.6800 H 0 0 0 0 0 0 -2.8818 4.1058 0.1013 H 0 0 0 0 0 0 -3.9628 2.7054 0.1354 H 0 0 0 0 0 0 -3.6484 2.4470 2.5265 H 0 0 0 0 0 0 -3.7513 4.2041 2.3685 H 0 0 0 0 0 0 -1.5462 2.9750 3.4910 H 0 0 0 0 0 0 -1.3702 4.4367 2.5177 H 0 0 0 0 0 0 3.1022 5.3505 -5.4856 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC04312174 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > 43.4616 > 9.67863e-05 > 1 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > 7_R_23_9_6_8 > 25_S_30_24_27_26 > ZINC04312174-5372 $$$$ ZINC04312248 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.3821 -1.0879 5.0317 C 0 0 0 0 0 0 0.2706 -1.3208 4.0573 C 0 0 0 0 0 0 -1.0783 -1.2947 4.3220 C 0 0 0 0 0 0 -2.0185 -1.6132 2.8855 S 0 0 0 0 0 0 -0.5186 -1.7734 1.9710 C 0 0 0 0 0 0 0.5743 -1.5994 2.7226 N 0 0 0 0 0 0 -0.4029 -2.0409 0.5787 N 0 0 0 0 0 0 0.8326 -1.7384 -0.1569 C 0 0 1 0 0 0 1.6642 -2.2547 0.3258 H 0 0 0 0 0 0 0.6268 -2.3563 -1.5249 C 0 0 0 0 0 0 1.5572 -2.5277 -2.4932 C 0 0 0 0 0 0 1.4395 -3.1798 -3.7603 C 0 0 0 0 0 0 1.6246 -2.6224 -4.9994 C 0 0 0 0 0 0 1.4684 -3.5649 -6.0584 C 0 0 0 0 0 0 1.1812 -4.8276 -5.6080 C 0 0 0 0 0 0 1.0935 -4.8880 -3.8683 S 0 0 0 0 0 0 2.8214 -2.1432 -2.2683 O 0 0 0 0 0 0 -0.7722 -2.7778 -1.5846 C 0 0 0 0 0 0 -1.3990 -3.2000 -2.5588 O 0 0 0 0 0 0 -1.3695 -2.5729 -0.1947 C 0 0 0 0 0 0 -2.5205 -2.8779 0.1252 O 0 0 0 0 0 0 1.1245 -0.2384 -0.2353 C 0 0 0 0 0 0 0.0997 0.6959 -0.5142 C 0 0 0 0 0 0 0.3930 2.0715 -0.5807 C 0 0 0 0 0 0 1.7095 2.5232 -0.3715 C 0 0 0 0 0 0 2.7339 1.5997 -0.0959 C 0 0 0 0 0 0 2.4420 0.2233 -0.0282 C 0 0 0 0 0 0 4.0063 2.0458 0.1034 O 0 0 0 0 0 0 -1.7465 -1.0329 5.6310 C 0 0 0 0 0 0 1.4020 -1.8645 5.7960 H 0 0 0 0 0 0 2.3548 -1.0845 4.5392 H 0 0 0 0 0 0 1.2669 -0.1282 5.5352 H 0 0 0 0 0 0 1.8529 -1.5817 -5.1804 H 0 0 0 0 0 0 1.5682 -3.2862 -7.0979 H 0 0 0 0 0 0 1.0066 -5.7242 -6.1857 H 0 0 0 0 0 0 3.3279 -2.4082 -3.0226 H 0 0 0 0 0 0 -0.9174 0.3716 -0.6795 H 0 0 0 0 0 0 -0.3917 2.7829 -0.7925 H 0 0 0 0 0 0 1.9343 3.5786 -0.4226 H 0 0 0 0 0 0 3.2263 -0.4892 0.1804 H 0 0 0 0 0 0 4.6194 1.3531 0.2919 H 0 0 0 0 0 0 -2.8284 -1.1429 5.5516 H 0 0 0 0 0 0 -1.3949 -1.7298 6.3919 H 0 0 0 0 0 0 -1.5373 -0.0202 5.9759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04312248 > 8_R_7_10_22_9 > 26.3688 > 9.93072e-05 > 1 > 8_R_7_10_22_9 > 8_R_7_10_22_9 > ZINC04312248-5373 $$$$ ZINC04312248 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4560 -1.1977 5.0159 C 0 0 0 0 0 0 0.3569 -1.4140 4.0237 C 0 0 0 0 0 0 -0.9961 -1.3746 4.2661 C 0 0 0 0 0 0 -1.9159 -1.6747 2.8121 S 0 0 0 0 0 0 -0.4026 -1.8479 1.9232 C 0 0 0 0 0 0 0.6796 -1.6918 2.6935 N 0 0 0 0 0 0 -0.2668 -2.1083 0.5323 N 0 0 0 0 0 0 0.9629 -1.7652 -0.1918 C 0 0 1 0 0 0 1.7959 -2.2790 0.2888 H 0 0 0 0 0 0 0.7764 -2.3480 -1.5797 C 0 0 0 0 0 0 1.6918 -2.3798 -2.5791 C 0 0 0 0 0 0 3.0488 -1.9320 -2.5057 C 0 0 0 0 0 0 3.9947 -2.2409 -1.5608 C 0 0 0 0 0 0 5.2407 -1.5860 -1.7882 C 0 0 0 0 0 0 5.2275 -0.7915 -2.9049 C 0 0 0 0 0 0 3.6787 -0.8266 -3.7017 S 0 0 0 0 0 0 1.4299 -2.9578 -3.7600 O 0 0 0 0 0 0 -0.5918 -2.8727 -1.6287 C 0 0 0 0 0 0 -1.1875 -3.3716 -2.5866 O 0 0 0 0 0 0 -1.2027 -2.6894 -0.2417 C 0 0 0 0 0 0 -2.3388 -3.0467 0.0783 O 0 0 0 0 0 0 1.2186 -0.2586 -0.2204 C 0 0 0 0 0 0 0.2605 0.6325 -0.7547 C 0 0 0 0 0 0 0.5158 2.0171 -0.7764 C 0 0 0 0 0 0 1.7263 2.5214 -0.2640 C 0 0 0 0 0 0 2.6826 1.6381 0.2737 C 0 0 0 0 0 0 2.4271 0.2549 0.2967 C 0 0 0 0 0 0 3.8581 2.1129 0.7748 O 0 0 0 0 0 0 -1.6837 -1.1124 5.5649 C 0 0 0 0 0 0 1.5320 -2.0384 5.7050 H 0 0 0 0 0 0 2.4230 -1.0837 4.5250 H 0 0 0 0 0 0 1.2817 -0.2980 5.6058 H 0 0 0 0 0 0 3.8423 -2.9046 -0.7226 H 0 0 0 0 0 0 6.0891 -1.7167 -1.1314 H 0 0 0 0 0 0 6.0256 -0.1813 -3.3035 H 0 0 0 0 0 0 2.2149 -2.8993 -4.2841 H 0 0 0 0 0 0 -0.6729 0.2640 -1.1555 H 0 0 0 0 0 0 -0.2186 2.6938 -1.1885 H 0 0 0 0 0 0 1.9083 3.5855 -0.2885 H 0 0 0 0 0 0 3.1671 -0.4110 0.7158 H 0 0 0 0 0 0 3.9379 3.0519 0.7187 H 0 0 0 0 0 0 -2.7596 -1.2682 5.4808 H 0 0 0 0 0 0 -1.3100 -1.7781 6.3431 H 0 0 0 0 0 0 -1.5179 -0.0850 5.8891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04312248 > 8_R_7_10_22_9 > 27.9301 > 0.000102723 > 1 > 8_R_7_10_22_9 > 8_R_7_10_22_9 > ZINC04312248-5374 $$$$ ZINC04312248 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2971 -1.1530 5.0457 C 0 0 0 0 0 0 0.2183 -1.3651 4.0307 C 0 0 0 0 0 0 -1.1386 -1.3523 4.2526 C 0 0 0 0 0 0 -2.0308 -1.6361 2.7785 S 0 0 0 0 0 0 -0.5018 -1.7645 1.9088 C 0 0 0 0 0 0 0.5659 -1.6072 2.6997 N 0 0 0 0 0 0 -0.3387 -1.9934 0.5136 N 0 0 0 0 0 0 0.9178 -1.6789 -0.1772 C 0 0 1 0 0 0 1.7386 -2.2315 0.2836 H 0 0 0 0 0 0 0.6307 -2.2546 -1.5406 C 0 0 0 0 0 0 1.6941 -2.3224 -2.5777 C 0 0 0 0 0 0 1.4687 -3.1428 -3.7647 C 0 0 0 0 0 0 1.4709 -2.7719 -5.0842 C 0 0 0 0 0 0 1.2404 -3.8706 -5.9647 C 0 0 0 0 0 0 1.0967 -5.0629 -5.3019 C 0 0 0 0 0 0 1.2681 -4.8687 -3.5778 S 0 0 0 0 0 0 2.7478 -1.6972 -2.4789 O 0 0 0 0 0 0 -0.6393 -2.6810 -1.6137 C 0 0 0 0 0 0 -1.2906 -3.2197 -2.6619 O 0 0 0 0 0 0 -1.2711 -2.5022 -0.3233 C 0 0 0 0 0 0 -2.4320 -2.7907 -0.0391 O 0 0 0 0 0 0 1.2198 -0.1776 -0.2031 C 0 0 0 0 0 0 0.1940 0.7747 -0.4087 C 0 0 0 0 0 0 0.4945 2.1502 -0.4229 C 0 0 0 0 0 0 1.8204 2.5844 -0.2378 C 0 0 0 0 0 0 2.8469 1.6434 -0.0406 C 0 0 0 0 0 0 2.5468 0.2671 -0.0205 C 0 0 0 0 0 0 4.1296 2.0721 0.1271 O 0 0 0 0 0 0 -1.8497 -1.1285 5.5460 C 0 0 0 0 0 0 1.3139 -1.9631 5.7744 H 0 0 0 0 0 0 2.2825 -1.1061 4.5812 H 0 0 0 0 0 0 1.1468 -0.2199 5.5884 H 0 0 0 0 0 0 1.6242 -1.7620 -5.4392 H 0 0 0 0 0 0 1.1985 -3.7498 -7.0385 H 0 0 0 0 0 0 0.9253 -6.0460 -5.7203 H 0 0 0 0 0 0 -0.6882 -3.2991 -3.3881 H 0 0 0 0 0 0 -0.8304 0.4636 -0.5540 H 0 0 0 0 0 0 -0.2915 2.8750 -0.5762 H 0 0 0 0 0 0 2.0519 3.6395 -0.2508 H 0 0 0 0 0 0 3.3338 -0.4576 0.1272 H 0 0 0 0 0 0 4.7530 1.3644 0.1755 H 0 0 0 0 0 0 -2.9266 -1.2552 5.4320 H 0 0 0 0 0 0 -1.5085 -1.8346 6.3032 H 0 0 0 0 0 0 -1.6684 -0.1196 5.9169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 2 0 0 0 11 12 1 0 0 0 11 17 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04312248 > 8_R_7_10_22_9 > 24.2928 > 0.000120638 > 1 > 8_R_7_10_22_9 > 8_R_7_10_22_9 > ZINC04312248-5375 $$$$ ZINC04312248 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1666 -0.7931 4.8900 C 0 0 0 0 0 0 0.0512 -1.0454 3.9249 C 0 0 0 0 0 0 -1.2626 -0.6616 4.0616 C 0 0 0 0 0 0 -2.2220 -1.1574 2.6889 S 0 0 0 0 0 0 -0.7785 -1.8763 1.9804 C 0 0 0 0 0 0 0.3118 -1.7409 2.7417 N 0 0 0 0 0 0 -0.7088 -2.5258 0.7197 N 0 0 0 0 0 0 0.5303 -2.5836 -0.0755 C 0 0 1 0 0 0 1.1942 -3.2582 0.4692 H 0 0 0 0 0 0 0.1568 -3.2743 -1.4133 C 0 0 2 0 0 0 -0.1723 -2.3095 -2.5754 C 0 0 0 0 0 0 0.8023 -2.1099 -3.6522 C 0 0 0 0 0 0 0.6883 -1.3017 -4.7547 C 0 0 0 0 0 0 1.8406 -1.3359 -5.5950 C 0 0 0 0 0 0 2.8204 -2.1693 -5.1207 C 0 0 0 0 0 0 2.3473 -2.9303 -3.6257 S 0 0 0 0 0 0 -1.2218 -1.6601 -2.5675 O 0 0 0 0 0 0 -1.1171 -3.9877 -1.0144 C 0 0 0 0 0 0 -1.5650 -4.9897 -1.5767 O 0 0 0 0 0 0 -1.6810 -3.3179 0.2337 C 0 0 0 0 0 0 -2.8074 -3.5135 0.6932 O 0 0 0 0 0 0 1.3024 -1.2682 -0.2358 C 0 0 0 0 0 0 0.6331 -0.0235 -0.2969 C 0 0 0 0 0 0 1.3634 1.1678 -0.4660 C 0 0 0 0 0 0 2.7657 1.1256 -0.5762 C 0 0 0 0 0 0 3.4388 -0.1079 -0.5176 C 0 0 0 0 0 0 2.7094 -1.3015 -0.3486 C 0 0 0 0 0 0 4.7971 -0.1372 -0.6275 O 0 0 0 0 0 0 -1.8809 0.0871 5.1955 C 0 0 0 0 0 0 1.0307 -1.3699 5.8046 H 0 0 0 0 0 0 2.1336 -1.0668 4.4671 H 0 0 0 0 0 0 1.2169 0.2603 5.1651 H 0 0 0 0 0 0 -0.1764 -0.6922 -4.9779 H 0 0 0 0 0 0 1.9079 -0.7534 -6.5032 H 0 0 0 0 0 0 3.7886 -2.3786 -5.5542 H 0 0 0 0 0 0 0.9045 -4.0074 -1.7066 H 0 0 0 0 0 0 -0.4445 0.0288 -0.2280 H 0 0 0 0 0 0 0.8479 2.1157 -0.5155 H 0 0 0 0 0 0 3.3256 2.0401 -0.7076 H 0 0 0 0 0 0 3.2271 -2.2482 -0.3070 H 0 0 0 0 0 0 5.1687 -1.0021 -0.5584 H 0 0 0 0 0 0 -2.9627 0.1585 5.0790 H 0 0 0 0 0 0 -1.6798 -0.4106 6.1444 H 0 0 0 0 0 0 -1.4823 1.1001 5.2528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 17 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04312248 > 8_S_7_22_10_9 > 10_S_11_18_8_36 > 3.36214 > 9.19791e-05 > 1 > 8_S_7_22_10_9 > 10_S_11_18_8_36 > 8_S_7_22_10_9 > 10_S_11_18_8_36 > ZINC04312248-5376 $$$$ ZINC04313359 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3177 -0.5045 -4.8034 C 0 0 0 0 0 0 -2.5802 0.4765 -3.9160 C 0 0 0 0 0 0 -1.6348 1.3604 -4.4705 C 0 0 0 0 0 0 -0.9532 2.2746 -3.6462 C 0 0 0 0 0 0 -1.2165 2.3220 -2.2571 C 0 0 0 0 0 0 -2.1636 1.4280 -1.6989 C 0 0 0 0 0 0 -2.8414 0.5135 -2.5323 C 0 0 0 0 0 0 -2.4786 1.4453 -0.2113 C 0 0 0 0 0 0 -0.5321 3.2076 -1.3839 N 0 0 0 0 0 0 -0.0415 4.4370 -1.6289 C 0 0 0 0 0 0 0.0027 4.9601 -2.7404 O 0 0 0 0 0 0 0.5191 5.2041 -0.4269 C 0 0 0 0 0 0 -0.3553 5.0884 0.7288 N 0 0 0 0 0 0 -0.4828 4.0368 1.6168 C 0 0 0 0 0 0 -1.5256 4.4151 2.4263 C 0 0 0 0 0 0 -1.9569 5.6798 2.0093 N 0 0 0 0 0 0 -1.2507 6.0687 0.9945 N 0 0 0 0 0 0 -2.1614 3.6471 3.5399 C 0 0 0 0 0 0 -1.6798 2.6124 4.0000 O 0 0 0 0 0 0 -3.3193 4.1884 3.9419 N 0 0 0 0 0 0 -4.3669 3.6279 4.7964 C 0 0 0 0 0 0 -4.4270 2.1069 4.9087 C 0 0 0 0 0 0 -4.0457 1.4843 6.1174 C 0 0 0 0 0 0 -4.0908 0.0823 6.2432 C 0 0 0 0 0 0 -4.5181 -0.7079 5.1598 C 0 0 0 0 0 0 -4.8976 -0.0945 3.9508 C 0 0 0 0 0 0 -4.8535 1.3074 3.8200 C 0 0 0 0 0 0 -5.3255 2.0185 2.3164 Cl 0 0 0 0 0 0 0.3221 2.8998 1.5301 N 0 0 0 0 0 0 -2.7210 -0.7649 -5.6780 H 0 0 0 0 0 0 -3.5416 -1.4248 -4.2633 H 0 0 0 0 0 0 -4.2567 -0.0685 -5.1452 H 0 0 0 0 0 0 -1.4248 1.3431 -5.5300 H 0 0 0 0 0 0 -0.2244 2.9311 -4.0979 H 0 0 0 0 0 0 -3.5697 -0.1631 -2.1091 H 0 0 0 0 0 0 -2.7561 2.4489 0.1126 H 0 0 0 0 0 0 -3.3097 0.7821 0.0292 H 0 0 0 0 0 0 -1.6137 1.1196 0.3666 H 0 0 0 0 0 0 -0.5203 2.9344 -0.4055 H 0 0 0 0 0 0 1.5054 4.8184 -0.1714 H 0 0 0 0 0 0 0.6408 6.2569 -0.6853 H 0 0 0 0 0 0 -3.5344 5.0472 3.4527 H 0 0 0 0 0 0 -4.2490 4.0577 5.7916 H 0 0 0 0 0 0 -5.3314 3.9838 4.4327 H 0 0 0 0 0 0 -3.7038 2.0798 6.9513 H 0 0 0 0 0 0 -3.7910 -0.3869 7.1695 H 0 0 0 0 0 0 -4.5498 -1.7837 5.2534 H 0 0 0 0 0 0 -5.2216 -0.7001 3.1174 H 0 0 0 0 0 0 1.2145 2.8493 1.0563 H 0 0 0 0 0 0 0.2273 2.2091 2.2706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04313359 > 7.56035 > 6.82287e-05 > 1 > ZINC04313359-5377 $$$$ ZINC04313589 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2288 0.8052 0.5954 C 0 0 0 0 0 0 -0.4840 -0.1023 -0.3976 C 0 0 0 0 0 0 -1.0419 0.0004 -1.7599 N 0 0 0 0 0 0 -2.0160 -0.8241 -2.1972 C 0 0 0 0 0 0 -2.5150 -1.7281 -1.5263 O 0 0 0 0 0 0 -2.4865 -0.5679 -3.6218 C 0 0 1 0 0 0 -3.5141 -0.2074 -3.5553 H 0 0 0 0 0 0 -1.4529 0.7643 -4.2314 S 0 0 0 0 0 0 -0.5479 0.9499 -2.6669 C 0 0 0 0 0 0 0.3916 1.7778 -2.3348 N 0 0 0 0 0 0 0.8619 2.6464 -3.3221 C 0 0 0 0 0 0 0.6240 4.0307 -3.1880 C 0 0 0 0 0 0 1.1020 4.9338 -4.1578 C 0 0 0 0 0 0 1.8321 4.4591 -5.2644 C 0 0 0 0 0 0 2.0892 3.0808 -5.3962 C 0 0 0 0 0 0 1.6134 2.1768 -4.4279 C 0 0 0 0 0 0 1.8724 0.8534 -4.5662 F 0 0 0 0 0 0 -2.3985 -1.8317 -4.5037 C 0 0 0 0 0 0 -3.2600 -1.7119 -5.7570 C 0 0 0 0 0 0 -4.4554 -1.4536 -5.6451 O 0 0 0 0 0 0 -2.6290 -1.8841 -6.9302 N 0 0 0 0 0 0 -3.1499 -1.7685 -8.2534 C 0 0 0 0 0 0 -4.4939 -2.1249 -8.5311 C 0 0 0 0 0 0 -5.0169 -2.0215 -9.8318 C 0 0 0 0 0 0 -4.2018 -1.5679 -10.8808 C 0 0 0 0 0 0 -2.8613 -1.2281 -10.6247 C 0 0 0 0 0 0 -2.3107 -1.3293 -9.3240 C 0 0 0 0 0 0 -0.8850 -0.9632 -9.1355 N 0 3 0 0 0 0 -0.3743 -0.2026 -9.9515 O 0 0 0 0 0 0 -0.2666 -1.4457 -8.1893 O 0 5 0 0 0 0 -1.1528 1.8549 0.3096 H 0 0 0 0 0 0 -2.2866 0.5456 0.6523 H 0 0 0 0 0 0 -0.8111 0.7056 1.5975 H 0 0 0 0 0 0 -0.5397 -1.1348 -0.0476 H 0 0 0 0 0 0 0.5820 0.1310 -0.3879 H 0 0 0 0 0 0 0.0707 4.4033 -2.3381 H 0 0 0 0 0 0 0.9106 5.9919 -4.0496 H 0 0 0 0 0 0 2.2002 5.1509 -6.0083 H 0 0 0 0 0 0 2.6544 2.7104 -6.2384 H 0 0 0 0 0 0 -1.3603 -2.0485 -4.7584 H 0 0 0 0 0 0 -2.7666 -2.7007 -3.9558 H 0 0 0 0 0 0 -1.6220 -1.9821 -6.8760 H 0 0 0 0 0 0 -5.1469 -2.4862 -7.7496 H 0 0 0 0 0 0 -6.0463 -2.2912 -10.0213 H 0 0 0 0 0 0 -4.6020 -1.4851 -11.8815 H 0 0 0 0 0 0 -2.2433 -0.8887 -11.4437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04313589 > 6_S_8_4_18_7 > 23.1092 > 7.60582e-05 > 1 > 6_S_8_4_18_7 > 6_S_8_4_18_7 > ZINC04313589-5378 $$$$ ZINC04315496 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 13.4583 -10.8820 9.1014 C 0 0 0 0 0 0 12.1809 -11.1839 8.5605 O 0 0 0 0 0 0 11.4813 -10.1703 7.9426 C 0 0 0 0 0 0 10.2168 -10.4944 7.4173 C 0 0 0 0 0 0 9.4319 -9.5218 6.7696 C 0 0 0 0 0 0 9.8947 -8.1955 6.6294 C 0 0 0 0 0 0 11.1649 -7.8687 7.1578 C 0 0 0 0 0 0 11.9503 -8.8415 7.8068 C 0 0 0 0 0 0 9.0673 -7.1990 5.9519 C 0 0 0 0 0 0 7.7496 -7.2023 5.5479 C 0 0 0 0 0 0 7.4436 -5.9869 4.9297 N 0 0 0 0 0 0 8.5739 -5.2891 4.9724 C 0 0 0 0 0 0 9.5584 -5.9651 5.5656 N 0 0 0 0 0 0 10.4993 -5.6325 5.6949 H 0 0 0 0 0 0 8.8160 -3.6664 4.3409 S 0 0 0 0 0 0 7.1456 -3.3529 3.7057 C 0 0 0 0 0 0 7.0415 -1.9626 3.0706 C 0 0 0 0 0 0 5.6977 -1.7226 2.5643 N 0 0 0 0 0 0 5.3312 -0.6040 1.9304 C 0 0 0 0 0 0 6.0938 0.3404 1.7427 O 0 0 0 0 0 0 3.8886 -0.5361 1.5238 C 0 0 0 0 0 0 3.1945 -1.7006 1.0874 C 0 0 0 0 0 0 1.8385 -1.6315 0.6916 C 0 0 0 0 0 0 1.2070 -0.3793 0.7348 C 0 0 0 0 0 0 1.8770 0.7551 1.1420 C 0 0 0 0 0 0 3.2225 0.7143 1.5388 C 0 0 0 0 0 0 1.0415 1.8224 1.0820 O 0 0 0 0 0 0 -0.1859 1.3235 0.6159 C 0 0 0 0 0 0 -0.0702 -0.0608 0.4060 O 0 0 0 0 0 0 13.8792 -11.7805 9.5525 H 0 0 0 0 0 0 14.1498 -10.5471 8.3271 H 0 0 0 0 0 0 13.3913 -10.1221 9.8811 H 0 0 0 0 0 0 9.8464 -11.5045 7.5136 H 0 0 0 0 0 0 8.4681 -9.8125 6.3779 H 0 0 0 0 0 0 11.5563 -6.8658 7.0826 H 0 0 0 0 0 0 12.9114 -8.5417 8.1946 H 0 0 0 0 0 0 7.0039 -7.9766 5.6546 H 0 0 0 0 0 0 6.4356 -3.4479 4.5286 H 0 0 0 0 0 0 6.9005 -4.1231 2.9729 H 0 0 0 0 0 0 7.7586 -1.8678 2.2528 H 0 0 0 0 0 0 7.2931 -1.1933 3.8032 H 0 0 0 0 0 0 4.9878 -2.4185 2.7256 H 0 0 0 0 0 0 3.7003 -2.6538 1.0387 H 0 0 0 0 0 0 1.3033 -2.5083 0.3584 H 0 0 0 0 0 0 3.7342 1.6149 1.8474 H 0 0 0 0 0 0 -0.4470 1.8152 -0.3220 H 0 0 0 0 0 0 -0.9642 1.5186 1.3545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04315496 > -7.93395 > 8.94078e-05 > 1 > ZINC04315496-5379 $$$$ ZINC04315922 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.1080 -11.7500 7.1133 C 0 0 0 0 0 0 6.6940 -10.5563 6.4914 C 0 0 0 0 0 0 7.4916 -9.3981 6.5891 C 0 0 0 0 0 0 8.7076 -9.4190 7.3067 C 0 0 0 0 0 0 9.1130 -10.6209 7.9262 C 0 0 0 0 0 0 8.3190 -11.7820 7.8315 C 0 0 0 0 0 0 9.5432 -8.2105 7.4105 C 0 0 0 0 0 0 10.7494 -8.0085 8.0515 C 0 0 0 0 0 0 11.0855 -6.6834 7.8262 N 0 0 0 0 0 0 11.9075 -6.1979 8.1522 H 0 0 0 0 0 0 10.1258 -6.1292 7.0888 C 0 0 0 0 0 0 9.1670 -7.0033 6.8064 N 0 0 0 0 0 0 10.1840 -4.4469 6.5874 S 0 0 0 0 0 0 8.6282 -4.3840 5.6579 C 0 0 0 0 0 0 8.3836 -2.9904 5.0713 C 0 0 0 0 0 0 7.1330 -2.9549 4.3289 N 0 0 0 0 0 0 6.6474 -1.8803 3.7030 C 0 0 0 0 0 0 7.1961 -0.7766 3.6725 O 0 0 0 0 0 0 5.2962 -2.1135 2.9872 C 0 0 0 0 0 0 4.7573 -3.2222 3.0250 O 0 0 0 0 0 0 4.8403 -1.0131 2.3705 N 0 0 0 0 0 0 3.6581 -0.7998 1.6114 C 0 0 0 0 0 0 3.4643 0.5043 1.0830 C 0 0 0 0 0 0 2.3208 0.8187 0.3145 C 0 0 0 0 0 0 1.3832 -0.1997 0.0905 C 0 0 0 0 0 0 1.5603 -1.4691 0.5980 C 0 0 0 0 0 0 2.6867 -1.8086 1.3646 C 0 0 0 0 0 0 0.5128 -2.2525 0.2350 O 0 0 0 0 0 0 -0.3372 -1.4312 -0.5234 C 0 0 0 0 0 0 0.2207 -0.1448 -0.6067 O 0 0 0 0 0 0 6.4971 -12.6392 7.0392 H 0 0 0 0 0 0 5.7661 -10.5247 5.9389 H 0 0 0 0 0 0 7.1725 -8.4839 6.1116 H 0 0 0 0 0 0 10.0395 -10.6516 8.4776 H 0 0 0 0 0 0 8.6402 -12.6958 8.3101 H 0 0 0 0 0 0 11.3777 -8.6715 8.6298 H 0 0 0 0 0 0 7.8123 -4.6643 6.3257 H 0 0 0 0 0 0 8.6676 -5.1299 4.8626 H 0 0 0 0 0 0 9.2054 -2.7115 4.4093 H 0 0 0 0 0 0 8.3517 -2.2468 5.8696 H 0 0 0 0 0 0 6.5614 -3.7875 4.2597 H 0 0 0 0 0 0 5.4713 -0.2305 2.4903 H 0 0 0 0 0 0 4.1951 1.2793 1.2637 H 0 0 0 0 0 0 2.1695 1.8087 -0.0891 H 0 0 0 0 0 0 2.7778 -2.8163 1.7386 H 0 0 0 0 0 0 -1.3153 -1.3760 -0.0440 H 0 0 0 0 0 0 -0.4494 -1.8475 -1.5252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04315922 > 7.01203 > 6.64969e-05 > 1 > ZINC04315922-5380 $$$$ ZINC04317262 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.2245 0.2013 0.7994 C 0 0 0 0 0 0 2.7330 1.4841 1.1555 O 0 0 0 0 0 0 1.4528 1.8290 0.7732 C 0 0 0 0 0 0 0.5852 0.9595 0.0661 C 0 0 0 0 0 0 -0.7099 1.3748 -0.2921 C 0 0 0 0 0 0 -1.1584 2.6637 0.0524 C 0 0 0 0 0 0 -0.3001 3.5354 0.7523 C 0 0 0 0 0 0 1.0076 3.1268 1.1168 C 0 0 0 0 0 0 1.8946 3.9313 1.8024 O 0 0 0 0 0 0 1.5107 5.2644 2.1011 C 0 0 0 0 0 0 -2.5541 3.1146 -0.3324 C 0 0 0 0 0 0 -2.5658 3.8554 -1.6765 C 0 0 0 0 0 0 -3.9021 4.2955 -2.0562 N 0 0 0 0 0 0 -4.1422 4.9896 -3.2275 C 0 0 0 0 0 0 -5.4884 5.3126 -3.4092 N 0 0 0 0 0 0 -6.1796 5.0515 -2.7308 H 0 0 0 0 0 0 -5.9573 5.9856 -4.4774 C 0 0 0 0 0 0 -7.1473 6.2740 -4.6109 O 0 0 0 0 0 0 -4.8864 6.3583 -5.4852 C 0 0 0 0 0 0 -3.6506 6.0606 -5.3031 N 0 0 0 0 0 0 -3.2258 5.3255 -4.0914 N 0 0 0 0 0 0 -5.3278 7.1052 -6.7342 C 0 0 0 0 0 0 -5.7684 6.1849 -7.8626 C 0 0 0 0 0 0 -4.8082 5.5918 -8.7107 C 0 0 0 0 0 0 -5.2171 4.7381 -9.7541 C 0 0 0 0 0 0 -6.5850 4.4739 -9.9544 C 0 0 0 0 0 0 -7.5453 5.0623 -9.1103 C 0 0 0 0 0 0 -7.1395 5.9164 -8.0660 C 0 0 0 0 0 0 -6.9767 3.6528 -10.9566 F 0 0 0 0 0 0 4.2468 0.0959 1.1623 H 0 0 0 0 0 0 2.6306 -0.5932 1.2531 H 0 0 0 0 0 0 3.2441 0.0680 -0.2830 H 0 0 0 0 0 0 0.8916 -0.0357 -0.2156 H 0 0 0 0 0 0 -1.3539 0.6976 -0.8348 H 0 0 0 0 0 0 -0.6643 4.5199 1.0005 H 0 0 0 0 0 0 1.2894 5.8289 1.1943 H 0 0 0 0 0 0 0.6467 5.2907 2.7662 H 0 0 0 0 0 0 2.3325 5.7683 2.6097 H 0 0 0 0 0 0 -3.2079 2.2423 -0.3756 H 0 0 0 0 0 0 -2.9452 3.7571 0.4577 H 0 0 0 0 0 0 -1.9059 4.7237 -1.6278 H 0 0 0 0 0 0 -2.1685 3.2079 -2.4606 H 0 0 0 0 0 0 -4.6301 4.0364 -1.4108 H 0 0 0 0 0 0 -6.1329 7.7972 -6.4840 H 0 0 0 0 0 0 -4.5027 7.7259 -7.0846 H 0 0 0 0 0 0 -3.7550 5.7834 -8.5583 H 0 0 0 0 0 0 -4.4837 4.2815 -10.4019 H 0 0 0 0 0 0 -8.5933 4.8539 -9.2661 H 0 0 0 0 0 0 -7.8844 6.3574 -7.4180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317262 > 32.6586 > 7.97828e-05 > 1 > ZINC04317262-5381 $$$$ ZINC04317262 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5793 -0.3110 0.4424 C 0 0 0 0 0 0 2.5129 1.1047 0.3672 O 0 0 0 0 0 0 1.2720 1.7048 0.3092 C 0 0 0 0 0 0 0.0521 0.9834 0.3039 C 0 0 0 0 0 0 -1.1798 1.6591 0.2412 C 0 0 0 0 0 0 -1.2113 3.0650 0.1838 C 0 0 0 0 0 0 -0.0025 3.7896 0.1890 C 0 0 0 0 0 0 1.2444 3.1178 0.2517 C 0 0 0 0 0 0 2.4614 3.7677 0.2581 O 0 0 0 0 0 0 2.4753 5.1866 0.2362 C 0 0 0 0 0 0 -2.5374 3.7956 0.1051 C 0 0 0 0 0 0 -2.9560 4.0443 -1.3504 C 0 0 0 0 0 0 -4.2270 4.7479 -1.4423 N 0 0 0 0 0 0 -4.8773 5.1264 -2.5939 C 0 0 0 0 0 0 -6.0017 5.7593 -2.5224 N 0 0 0 0 0 0 -3.3944 4.3024 -3.8172 H 0 0 0 0 0 0 -6.6288 6.1252 -3.7273 C 0 0 0 0 0 0 -7.6996 6.7293 -3.7568 O 0 0 0 0 0 0 -5.9536 5.7581 -5.0323 C 0 0 0 0 0 0 -4.8194 5.1186 -4.9996 N 0 0 0 0 0 0 -4.2732 4.7985 -3.8095 N 0 0 0 0 0 0 -6.6282 6.1518 -6.3287 C 0 0 0 0 0 0 -5.8872 5.7409 -7.5965 C 0 0 0 0 0 0 -4.9412 6.6116 -8.1802 C 0 0 0 0 0 0 -4.2567 6.2301 -9.3511 C 0 0 0 0 0 0 -4.5153 4.9801 -9.9439 C 0 0 0 0 0 0 -5.4598 4.1106 -9.3673 C 0 0 0 0 0 0 -6.1459 4.4892 -8.1965 C 0 0 0 0 0 0 -3.8554 4.6142 -11.0675 F 0 0 0 0 0 0 3.6238 -0.6187 0.4891 H 0 0 0 0 0 0 2.0852 -0.6865 1.3395 H 0 0 0 0 0 0 2.1377 -0.7784 -0.4387 H 0 0 0 0 0 0 0.0350 -0.0944 0.3469 H 0 0 0 0 0 0 -2.0983 1.0894 0.2367 H 0 0 0 0 0 0 -0.0513 4.8663 0.1421 H 0 0 0 0 0 0 2.0202 5.5758 -0.6754 H 0 0 0 0 0 0 1.9647 5.6043 1.1049 H 0 0 0 0 0 0 3.5077 5.5351 0.2627 H 0 0 0 0 0 0 -3.2974 3.2098 0.6248 H 0 0 0 0 0 0 -2.4536 4.7406 0.6444 H 0 0 0 0 0 0 -2.1860 4.6289 -1.8567 H 0 0 0 0 0 0 -3.0358 3.0904 -1.8745 H 0 0 0 0 0 0 -4.6762 4.9895 -0.5694 H 0 0 0 0 0 0 -7.6309 5.7232 -6.3519 H 0 0 0 0 0 0 -6.7737 7.2326 -6.3395 H 0 0 0 0 0 0 -4.7340 7.5722 -7.7310 H 0 0 0 0 0 0 -3.5315 6.8934 -9.7982 H 0 0 0 0 0 0 -5.6545 3.1531 -9.8268 H 0 0 0 0 0 0 -6.8673 3.8137 -7.7597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317262 > 33.6416 > 7.09317e-05 > 1 > ZINC04317262-5382 $$$$ ZINC04317262 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.5745 0.5556 0.9833 C 0 0 0 0 0 0 2.8919 1.7417 1.3587 O 0 0 0 0 0 0 1.6211 1.9547 0.8646 C 0 0 0 0 0 0 0.9519 1.0469 0.0062 C 0 0 0 0 0 0 -0.3449 1.3260 -0.4615 C 0 0 0 0 0 0 -0.9928 2.5147 -0.0778 C 0 0 0 0 0 0 -0.3333 3.4233 0.7737 C 0 0 0 0 0 0 0.9743 3.1521 1.2502 C 0 0 0 0 0 0 1.6730 4.0001 2.0852 O 0 0 0 0 0 0 1.0674 5.2250 2.4681 C 0 0 0 0 0 0 -2.3898 2.8196 -0.5827 C 0 0 0 0 0 0 -2.3624 3.6603 -1.8660 C 0 0 0 0 0 0 -3.7004 3.9576 -2.3526 N 0 0 0 0 0 0 -4.0216 4.6942 -3.4600 C 0 0 0 0 0 0 -5.3239 4.8147 -3.6946 N 0 0 0 0 0 0 -7.1074 5.8185 -6.0137 H 0 0 0 0 0 0 -5.6503 5.5364 -4.7841 C 0 0 0 0 0 0 -6.9739 5.6773 -5.0875 O 0 0 0 0 0 0 -4.6360 6.1122 -5.5882 C 0 0 0 0 0 0 -3.3308 5.9341 -5.2713 N 0 0 0 0 0 0 -3.0202 5.2076 -4.1876 N 0 0 0 0 0 0 -4.9265 6.9753 -6.8077 C 0 0 0 0 0 0 -5.8313 6.3007 -7.8272 C 0 0 0 0 0 0 -5.4430 5.0780 -8.4163 C 0 0 0 0 0 0 -6.2848 4.4443 -9.3514 C 0 0 0 0 0 0 -7.5151 5.0298 -9.7038 C 0 0 0 0 0 0 -7.9043 6.2503 -9.1206 C 0 0 0 0 0 0 -7.0651 6.8872 -8.1849 C 0 0 0 0 0 0 -8.3232 4.4207 -10.6016 F 0 0 0 0 0 0 4.5583 0.5447 1.4523 H 0 0 0 0 0 0 3.0405 -0.3347 1.3179 H 0 0 0 0 0 0 3.7238 0.5061 -0.0960 H 0 0 0 0 0 0 1.4138 0.1252 -0.3106 H 0 0 0 0 0 0 -0.8376 0.6229 -1.1177 H 0 0 0 0 0 0 -0.8505 4.3289 1.0494 H 0 0 0 0 0 0 0.8514 5.8513 1.6016 H 0 0 0 0 0 0 0.1497 5.0564 3.0330 H 0 0 0 0 0 0 1.7524 5.7777 3.1109 H 0 0 0 0 0 0 -2.9169 1.8805 -0.7570 H 0 0 0 0 0 0 -2.9409 3.3421 0.2006 H 0 0 0 0 0 0 -1.8351 4.5991 -1.6889 H 0 0 0 0 0 0 -1.8114 3.1348 -2.6476 H 0 0 0 0 0 0 -4.4988 3.6018 -1.8543 H 0 0 0 0 0 0 -5.3728 7.9087 -6.4632 H 0 0 0 0 0 0 -3.9919 7.2465 -7.3015 H 0 0 0 0 0 0 -4.4988 4.6200 -8.1536 H 0 0 0 0 0 0 -5.9901 3.5082 -9.8030 H 0 0 0 0 0 0 -8.8483 6.6956 -9.3993 H 0 0 0 0 0 0 -7.3761 7.8282 -7.7522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317262 > -8.24326 > 9.9503e-05 > 1 > ZINC04317262-5383 $$$$ ZINC04317264 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.2014 0.1792 0.8201 C 0 0 0 0 0 0 2.7194 1.4675 1.1695 O 0 0 0 0 0 0 1.4419 1.8199 0.7851 C 0 0 0 0 0 0 0.5680 0.9533 0.0821 C 0 0 0 0 0 0 -0.7239 1.3764 -0.2786 C 0 0 0 0 0 0 -1.1629 2.6703 0.0592 C 0 0 0 0 0 0 -0.2983 3.5391 0.7550 C 0 0 0 0 0 0 1.0063 3.1227 1.1219 C 0 0 0 0 0 0 1.8990 3.9240 1.8037 O 0 0 0 0 0 0 1.5250 5.2615 2.0955 C 0 0 0 0 0 0 -2.5551 3.1295 -0.3283 C 0 0 0 0 0 0 -2.5608 3.8639 -1.6759 C 0 0 0 0 0 0 -3.8937 4.3120 -2.0582 N 0 0 0 0 0 0 -4.1283 5.0022 -3.2330 C 0 0 0 0 0 0 -5.4721 5.3341 -3.4169 N 0 0 0 0 0 0 -6.1654 5.0812 -2.7376 H 0 0 0 0 0 0 -5.9356 6.0054 -4.4885 C 0 0 0 0 0 0 -7.1235 6.3016 -4.6239 O 0 0 0 0 0 0 -4.8617 6.3654 -5.4975 C 0 0 0 0 0 0 -3.6281 6.0598 -5.3134 N 0 0 0 0 0 0 -3.2092 5.3273 -4.0980 N 0 0 0 0 0 0 -5.2971 7.1093 -6.7503 C 0 0 0 0 0 0 -5.7444 6.1865 -7.8739 C 0 0 0 0 0 0 -4.7885 5.5814 -8.7182 C 0 0 0 0 0 0 -5.2031 4.7248 -9.7567 C 0 0 0 0 0 0 -6.5732 4.4695 -9.9560 C 0 0 0 0 0 0 -7.5296 5.0704 -9.1154 C 0 0 0 0 0 0 -7.1173 5.9273 -8.0761 C 0 0 0 0 0 0 -7.0799 3.4192 -11.2268 Cl 0 0 0 0 0 0 2.6016 -0.6085 1.2777 H 0 0 0 0 0 0 3.2203 0.0402 -0.2616 H 0 0 0 0 0 0 4.2228 0.0681 1.1838 H 0 0 0 0 0 0 0.8671 -0.0456 -0.1944 H 0 0 0 0 0 0 -1.3727 0.7012 -0.8180 H 0 0 0 0 0 0 -0.6552 4.5276 0.9980 H 0 0 0 0 0 0 0.6610 5.2976 2.7602 H 0 0 0 0 0 0 2.3504 5.7618 2.6017 H 0 0 0 0 0 0 1.3081 5.8230 1.1857 H 0 0 0 0 0 0 -3.2152 2.2619 -0.3674 H 0 0 0 0 0 0 -2.9417 3.7787 0.4586 H 0 0 0 0 0 0 -1.8946 4.7276 -1.6311 H 0 0 0 0 0 0 -2.1680 3.2098 -2.4567 H 0 0 0 0 0 0 -4.6239 4.0614 -1.4119 H 0 0 0 0 0 0 -6.0970 7.8086 -6.5039 H 0 0 0 0 0 0 -4.4672 7.7219 -7.1038 H 0 0 0 0 0 0 -3.7339 5.7662 -8.5663 H 0 0 0 0 0 0 -4.4704 4.2602 -10.4001 H 0 0 0 0 0 0 -8.5800 4.8708 -9.2678 H 0 0 0 0 0 0 -7.8588 6.3778 -7.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317264 > 32.8658 > 7.51749e-05 > 1 > ZINC04317264-5384 $$$$ ZINC04317264 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5784 -0.3105 0.4469 C 0 0 0 0 0 0 2.5120 1.1052 0.3710 O 0 0 0 0 0 0 1.2711 1.7052 0.3122 C 0 0 0 0 0 0 0.0512 0.9838 0.3066 C 0 0 0 0 0 0 -1.1807 1.6595 0.2432 C 0 0 0 0 0 0 -1.2121 3.0654 0.1852 C 0 0 0 0 0 0 -0.0033 3.7900 0.1906 C 0 0 0 0 0 0 1.2435 3.1182 0.2542 C 0 0 0 0 0 0 2.4605 3.7681 0.2608 O 0 0 0 0 0 0 2.4744 5.1871 0.2385 C 0 0 0 0 0 0 -2.5382 3.7959 0.1056 C 0 0 0 0 0 0 -2.9560 4.0442 -1.3503 C 0 0 0 0 0 0 -4.2269 4.7478 -1.4430 N 0 0 0 0 0 0 -4.8766 5.1260 -2.5952 C 0 0 0 0 0 0 -6.0010 5.7589 -2.5245 N 0 0 0 0 0 0 -3.3930 4.3015 -3.8173 H 0 0 0 0 0 0 -6.6273 6.1246 -3.7299 C 0 0 0 0 0 0 -7.6981 6.7287 -3.7602 O 0 0 0 0 0 0 -5.9514 5.7570 -5.0343 C 0 0 0 0 0 0 -4.8173 5.1174 -5.0007 N 0 0 0 0 0 0 -4.2718 4.7976 -3.8102 N 0 0 0 0 0 0 -6.6252 6.1503 -6.3312 C 0 0 0 0 0 0 -5.8834 5.7390 -7.5983 C 0 0 0 0 0 0 -4.9369 6.6093 -8.1815 C 0 0 0 0 0 0 -4.2512 6.2275 -9.3513 C 0 0 0 0 0 0 -4.5091 4.9768 -9.9440 C 0 0 0 0 0 0 -5.4546 4.1075 -9.3676 C 0 0 0 0 0 0 -6.1416 4.4871 -8.1978 C 0 0 0 0 0 0 -3.6665 4.5095 -11.3744 Cl 0 0 0 0 0 0 2.0839 -0.6856 1.3439 H 0 0 0 0 0 0 2.1372 -0.7783 -0.4342 H 0 0 0 0 0 0 3.6229 -0.6182 0.4942 H 0 0 0 0 0 0 0.0341 -0.0940 0.3501 H 0 0 0 0 0 0 -2.0991 1.0898 0.2385 H 0 0 0 0 0 0 -0.0521 4.8667 0.1432 H 0 0 0 0 0 0 1.9635 5.6050 1.1069 H 0 0 0 0 0 0 3.5068 5.5355 0.2654 H 0 0 0 0 0 0 2.0197 5.5760 -0.6734 H 0 0 0 0 0 0 -3.2985 3.2103 0.6251 H 0 0 0 0 0 0 -2.4547 4.7411 0.6446 H 0 0 0 0 0 0 -2.1857 4.6286 -1.8563 H 0 0 0 0 0 0 -3.0356 3.0902 -1.8741 H 0 0 0 0 0 0 -4.6767 4.9897 -0.5705 H 0 0 0 0 0 0 -7.6278 5.7218 -6.3550 H 0 0 0 0 0 0 -6.7706 7.2311 -6.3426 H 0 0 0 0 0 0 -4.7302 7.5701 -7.7322 H 0 0 0 0 0 0 -3.5258 6.8929 -9.7958 H 0 0 0 0 0 0 -5.6512 3.1489 -9.8246 H 0 0 0 0 0 0 -6.8636 3.8120 -7.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317264 > 33.8601 > 9.97826e-05 > 1 > ZINC04317264-5385 $$$$ ZINC04317264 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.6663 0.7114 0.9931 C 0 0 0 0 0 0 2.9346 1.8634 1.3819 O 0 0 0 0 0 0 1.6629 2.0380 0.8752 C 0 0 0 0 0 0 1.0394 1.1226 -0.0093 C 0 0 0 0 0 0 -0.2611 1.3618 -0.4887 C 0 0 0 0 0 0 -0.9584 2.5175 -0.0908 C 0 0 0 0 0 0 -0.3446 3.4334 0.7867 C 0 0 0 0 0 0 0.9663 3.2024 1.2751 C 0 0 0 0 0 0 1.6219 4.0595 2.1354 O 0 0 0 0 0 0 0.9655 5.2529 2.5337 C 0 0 0 0 0 0 -2.3595 2.7794 -0.6082 C 0 0 0 0 0 0 -2.3481 3.6457 -1.8744 C 0 0 0 0 0 0 -3.6903 3.9018 -2.3730 N 0 0 0 0 0 0 -4.0253 4.6475 -3.4701 C 0 0 0 0 0 0 -5.3282 4.7234 -3.7195 N 0 0 0 0 0 0 -7.1193 5.7068 -6.0418 H 0 0 0 0 0 0 -5.6682 5.4536 -4.7992 C 0 0 0 0 0 0 -6.9924 5.5503 -5.1171 O 0 0 0 0 0 0 -4.6665 6.0832 -5.5786 C 0 0 0 0 0 0 -3.3596 5.9482 -5.2478 N 0 0 0 0 0 0 -3.0351 5.2127 -4.1743 N 0 0 0 0 0 0 -4.9740 6.9585 -6.7851 C 0 0 0 0 0 0 -5.8463 6.2734 -7.8257 C 0 0 0 0 0 0 -5.4116 5.0759 -8.4333 C 0 0 0 0 0 0 -6.2233 4.4311 -9.3871 C 0 0 0 0 0 0 -7.4703 4.9809 -9.7397 C 0 0 0 0 0 0 -7.9057 6.1769 -9.1377 C 0 0 0 0 0 0 -7.0962 6.8242 -8.1834 C 0 0 0 0 0 0 -8.4636 4.1913 -10.9069 Cl 0 0 0 0 0 0 3.1622 -0.2047 1.3035 H 0 0 0 0 0 0 3.8309 0.6887 -0.0850 H 0 0 0 0 0 0 4.6438 0.7284 1.4748 H 0 0 0 0 0 0 1.5400 0.2255 -0.3376 H 0 0 0 0 0 0 -0.7185 0.6537 -1.1647 H 0 0 0 0 0 0 -0.8992 4.3132 1.0729 H 0 0 0 0 0 0 0.0479 5.0387 3.0831 H 0 0 0 0 0 0 1.6209 5.8183 3.1959 H 0 0 0 0 0 0 0.7367 5.8875 1.6765 H 0 0 0 0 0 0 -2.8484 1.8246 -0.8076 H 0 0 0 0 0 0 -2.9399 3.2650 0.1777 H 0 0 0 0 0 0 -1.8591 4.6001 -1.6723 H 0 0 0 0 0 0 -1.7677 3.1570 -2.6587 H 0 0 0 0 0 0 -4.4807 3.5064 -1.8922 H 0 0 0 0 0 0 -5.4542 7.8702 -6.4282 H 0 0 0 0 0 0 -4.0443 7.2694 -7.2645 H 0 0 0 0 0 0 -4.4545 4.6456 -8.1704 H 0 0 0 0 0 0 -5.8903 3.5139 -9.8514 H 0 0 0 0 0 0 -8.8618 6.5977 -9.4145 H 0 0 0 0 0 0 -7.4423 7.7459 -7.7361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04317264 > -8.06608 > 0.000134044 > 1 > ZINC04317264-5386 $$$$ ZINC04317320 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7856 -0.1370 -1.2567 C 0 0 0 0 0 0 3.4996 -0.7387 -1.2526 O 0 0 0 0 0 0 2.4202 0.0388 -0.8942 C 0 0 0 0 0 0 1.1548 -0.5805 -0.9106 C 0 0 0 0 0 0 -0.0051 0.1355 -0.5586 C 0 0 0 0 0 0 0.0874 1.4909 -0.1819 C 0 0 0 0 0 0 1.3492 2.1198 -0.1613 C 0 0 0 0 0 0 2.5082 1.4014 -0.5142 C 0 0 0 0 0 0 -1.1625 2.2668 0.2029 C 0 0 0 0 0 0 -1.4054 2.3038 1.7037 C 0 0 0 0 0 0 -2.2157 1.1735 2.3112 C 0 0 0 0 0 0 -2.7006 0.2536 1.6527 O 0 0 0 0 0 0 -2.3660 1.2703 3.6443 N 0 0 0 0 0 0 -2.8970 0.5443 4.0929 H 0 0 0 0 0 0 -1.8449 2.3087 4.4143 C 0 0 0 0 0 0 -1.1623 3.2855 3.8845 N 0 0 0 0 0 0 -0.9352 3.2609 2.4211 N 0 0 0 0 0 0 -2.2638 2.0548 6.1557 S 0 0 0 0 0 0 -1.5412 3.5560 6.8858 C 0 0 0 0 0 0 -1.6774 3.6208 8.4041 C 0 0 0 0 0 0 -2.0332 4.6727 8.9277 O 0 0 0 0 0 0 -1.3609 2.5009 9.0800 N 0 0 0 0 0 0 -1.3849 2.2507 10.4811 C 0 0 0 0 0 0 -0.6883 1.1121 10.9425 C 0 0 0 0 0 0 -0.6762 0.7861 12.3128 C 0 0 0 0 0 0 -1.3689 1.5931 13.2349 C 0 0 0 0 0 0 -2.0760 2.7231 12.7861 C 0 0 0 0 0 0 -2.0880 3.0510 11.4166 C 0 0 0 0 0 0 -2.7499 3.4912 13.6737 F 0 0 0 0 0 0 4.8343 0.6948 -1.9607 H 0 0 0 0 0 0 5.0649 0.2132 -0.2621 H 0 0 0 0 0 0 5.5265 -0.8741 -1.5662 H 0 0 0 0 0 0 1.0758 -1.6191 -1.1964 H 0 0 0 0 0 0 -0.9640 -0.3639 -0.5733 H 0 0 0 0 0 0 1.4337 3.1566 0.1328 H 0 0 0 0 0 0 3.4539 1.9198 -0.4830 H 0 0 0 0 0 0 -1.0749 3.2888 -0.1667 H 0 0 0 0 0 0 -2.0308 1.8426 -0.3028 H 0 0 0 0 0 0 -0.4835 3.6159 6.6275 H 0 0 0 0 0 0 -2.0236 4.4297 6.4451 H 0 0 0 0 0 0 -1.0382 1.7386 8.5053 H 0 0 0 0 0 0 -0.1497 0.4795 10.2516 H 0 0 0 0 0 0 -0.1359 -0.0832 12.6583 H 0 0 0 0 0 0 -1.3646 1.3486 14.2870 H 0 0 0 0 0 0 -2.6529 3.9193 11.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04317320 > 20.7796 > 9.96615e-05 > 1 > ZINC04317320-5387 $$$$ ZINC04317320 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.6824 -0.1830 -1.7428 C 0 0 0 0 0 0 3.5177 -0.8722 -1.3131 O 0 0 0 0 0 0 2.4267 -0.1248 -0.9271 C 0 0 0 0 0 0 1.2899 -0.8341 -0.4924 C 0 0 0 0 0 0 0.1288 -0.1547 -0.0772 C 0 0 0 0 0 0 0.0899 1.2549 -0.0914 C 0 0 0 0 0 0 1.2222 1.9737 -0.5278 C 0 0 0 0 0 0 2.3828 1.2915 -0.9414 C 0 0 0 0 0 0 -1.1627 1.9926 0.3575 C 0 0 0 0 0 0 -1.1689 2.2941 1.8363 C 0 0 0 0 0 0 -0.5495 3.5685 2.3656 C 0 0 0 0 0 0 -0.0493 4.3679 1.5750 O 0 0 0 0 0 0 -0.5766 3.7918 3.7524 N 0 0 0 0 0 0 -2.1297 1.0576 4.6036 H 0 0 0 0 0 0 -1.1270 2.8982 4.5173 C 0 0 0 0 0 0 -1.6988 1.7332 3.9931 N 0 0 0 0 0 0 -1.7073 1.4578 2.6736 N 0 0 0 0 0 0 -1.2348 3.0315 6.3323 S 0 0 0 0 0 0 -1.9852 1.4576 6.8660 C 0 0 0 0 0 0 -2.1511 1.3043 8.3791 C 0 0 0 0 0 0 -2.8436 0.3802 8.7955 O 0 0 0 0 0 0 -1.5242 2.2002 9.1633 N 0 0 0 0 0 0 -1.4984 2.3062 10.5821 C 0 0 0 0 0 0 -1.0547 3.5314 11.1262 C 0 0 0 0 0 0 -0.9856 3.7123 12.5214 C 0 0 0 0 0 0 -1.3530 2.6645 13.3865 C 0 0 0 0 0 0 -1.7856 1.4357 12.8562 C 0 0 0 0 0 0 -1.8562 1.2535 11.4615 C 0 0 0 0 0 0 -2.1290 0.4263 13.6901 F 0 0 0 0 0 0 4.4833 0.4227 -2.6278 H 0 0 0 0 0 0 5.0845 0.4519 -0.9521 H 0 0 0 0 0 0 5.4525 -0.9079 -2.0064 H 0 0 0 0 0 0 1.3132 -1.9139 -0.4773 H 0 0 0 0 0 0 -0.7279 -0.7229 0.2554 H 0 0 0 0 0 0 1.2100 3.0546 -0.5410 H 0 0 0 0 0 0 3.2276 1.8802 -1.2639 H 0 0 0 0 0 0 -1.2738 2.9118 -0.2186 H 0 0 0 0 0 0 -2.0326 1.3859 0.1052 H 0 0 0 0 0 0 -2.9720 1.3594 6.4125 H 0 0 0 0 0 0 -1.3710 0.6277 6.5154 H 0 0 0 0 0 0 -1.0464 2.9324 8.6576 H 0 0 0 0 0 0 -0.7680 4.3482 10.4789 H 0 0 0 0 0 0 -0.6501 4.6548 12.9291 H 0 0 0 0 0 0 -1.3016 2.7962 14.4573 H 0 0 0 0 0 0 -2.1818 0.2915 11.0971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 17 2 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04317320 > 39.0324 > 0.000119648 > 1 > ZINC04317320-5388 $$$$ ZINC04317320 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4731 -0.0693 -1.9707 C 0 0 0 0 0 0 3.1123 -0.3763 -2.2369 O 0 0 0 0 0 0 2.1426 0.3077 -1.5381 C 0 0 0 0 0 0 0.8023 -0.0167 -1.8262 C 0 0 0 0 0 0 -0.2574 0.6282 -1.1608 C 0 0 0 0 0 0 0.0148 1.6118 -0.1881 C 0 0 0 0 0 0 1.3524 1.9483 0.1037 C 0 0 0 0 0 0 2.4102 1.3014 -0.5641 C 0 0 0 0 0 0 -1.1227 2.2933 0.5551 C 0 0 0 0 0 0 -1.0814 2.0744 2.0613 C 0 0 0 0 0 0 -0.9758 0.7938 2.6603 C 0 0 0 0 0 0 -0.8500 -0.3423 1.9153 O 0 0 0 0 0 0 -0.9858 0.6698 4.0001 N 0 0 0 0 0 0 -0.4559 -0.1712 1.0706 H 0 0 0 0 0 0 -1.0945 1.8105 4.6774 C 0 0 0 0 0 0 -1.1858 3.0478 4.1684 N 0 0 0 0 0 0 -1.1846 3.1833 2.8342 N 0 0 0 0 0 0 -1.0927 1.6412 6.4474 S 0 0 0 0 0 0 -1.6489 3.2985 6.9739 C 0 0 0 0 0 0 -1.8783 3.4463 8.4764 C 0 0 0 0 0 0 -2.3671 4.4896 8.9002 O 0 0 0 0 0 0 -1.5312 2.4002 9.2470 N 0 0 0 0 0 0 -1.6227 2.2318 10.6568 C 0 0 0 0 0 0 -1.4855 0.9181 11.1560 C 0 0 0 0 0 0 -1.5502 0.6675 12.5406 C 0 0 0 0 0 0 -1.7458 1.7321 13.4404 C 0 0 0 0 0 0 -1.8732 3.0465 12.9556 C 0 0 0 0 0 0 -1.8098 3.2984 11.5715 C 0 0 0 0 0 0 -2.0517 4.0692 13.8242 F 0 0 0 0 0 0 4.6989 0.9730 -2.1997 H 0 0 0 0 0 0 4.7328 -0.2766 -0.9318 H 0 0 0 0 0 0 5.1113 -0.6900 -2.5995 H 0 0 0 0 0 0 0.5894 -0.7700 -2.5713 H 0 0 0 0 0 0 -1.2754 0.3601 -1.4075 H 0 0 0 0 0 0 1.5750 2.7039 0.8448 H 0 0 0 0 0 0 3.4200 1.5863 -0.3108 H 0 0 0 0 0 0 -1.0884 3.3612 0.3333 H 0 0 0 0 0 0 -2.0841 1.9342 0.1865 H 0 0 0 0 0 0 -0.9132 4.0419 6.6652 H 0 0 0 0 0 0 -2.5819 3.5401 6.4635 H 0 0 0 0 0 0 -1.1988 1.6049 8.7198 H 0 0 0 0 0 0 -1.3348 0.0879 10.4805 H 0 0 0 0 0 0 -1.4494 -0.3414 12.9134 H 0 0 0 0 0 0 -1.7956 1.5474 14.5034 H 0 0 0 0 0 0 -1.9009 4.3220 11.2423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04317320 > -12.2347 > 0.000133919 > 1 > ZINC04317320-5389 $$$$ ZINC04317324 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8009 -0.4911 -1.2914 C 0 0 0 0 0 0 2.4518 0.0773 -0.9034 C 0 0 0 0 0 0 1.4163 -0.7817 -0.4821 C 0 0 0 0 0 0 0.1612 -0.2536 -0.1235 C 0 0 0 0 0 0 -0.0675 1.1373 -0.1849 C 0 0 0 0 0 0 0.9694 1.9957 -0.6079 C 0 0 0 0 0 0 2.2244 1.4672 -0.9663 C 0 0 0 0 0 0 -1.4220 1.7078 0.2047 C 0 0 0 0 0 0 -1.5749 1.9203 1.7027 C 0 0 0 0 0 0 -1.1046 3.2451 2.2745 C 0 0 0 0 0 0 -0.6376 4.1550 1.5893 O 0 0 0 0 0 0 -1.2548 3.3436 3.6074 N 0 0 0 0 0 0 -0.9546 4.2026 4.0343 H 0 0 0 0 0 0 -1.8019 2.3412 4.4067 C 0 0 0 0 0 0 -2.2203 1.2115 3.9073 N 0 0 0 0 0 0 -2.0854 1.0050 2.4468 N 0 0 0 0 0 0 -1.8167 2.8722 6.1357 S 0 0 0 0 0 0 -2.6031 1.4275 6.9126 C 0 0 0 0 0 0 -2.7203 1.5394 8.4300 C 0 0 0 0 0 0 -3.7739 1.2199 8.9736 O 0 0 0 0 0 0 -1.6299 1.9804 9.0792 N 0 0 0 0 0 0 -1.4126 2.2022 10.4650 C 0 0 0 0 0 0 -2.3099 1.8311 11.4966 C 0 0 0 0 0 0 -1.9874 2.0958 12.8426 C 0 0 0 0 0 0 -0.7718 2.7267 13.1698 C 0 0 0 0 0 0 0.1250 3.0920 12.1477 C 0 0 0 0 0 0 -0.1957 2.8284 10.8031 C 0 0 0 0 0 0 0.6704 3.1776 9.8204 F 0 0 0 0 0 0 3.8162 -0.7290 -2.3552 H 0 0 0 0 0 0 4.5982 0.2240 -1.0870 H 0 0 0 0 0 0 4.0151 -1.4020 -0.7317 H 0 0 0 0 0 0 1.5793 -1.8486 -0.4307 H 0 0 0 0 0 0 -0.6243 -0.9197 0.2051 H 0 0 0 0 0 0 0.8086 3.0640 -0.6531 H 0 0 0 0 0 0 3.0105 2.1348 -1.2884 H 0 0 0 0 0 0 -1.5918 2.6480 -0.3214 H 0 0 0 0 0 0 -2.2045 1.0307 -0.1389 H 0 0 0 0 0 0 -3.5979 1.2945 6.4849 H 0 0 0 0 0 0 -2.0333 0.5294 6.6725 H 0 0 0 0 0 0 -0.8495 2.2454 8.4955 H 0 0 0 0 0 0 -3.2480 1.3407 11.2861 H 0 0 0 0 0 0 -2.6770 1.8114 13.6248 H 0 0 0 0 0 0 -0.5269 2.9284 14.2029 H 0 0 0 0 0 0 1.0603 3.5739 12.3906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04317324 > 10.3408 > 7.47411e-05 > 1 > ZINC04317324-5390 $$$$ ZINC04317324 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5328 -0.8931 -1.5609 C 0 0 0 0 0 0 2.2954 -0.1698 -1.0714 C 0 0 0 0 0 0 1.1826 -0.9017 -0.6097 C 0 0 0 0 0 0 0.0323 -0.2284 -0.1554 C 0 0 0 0 0 0 -0.0139 1.1823 -0.1602 C 0 0 0 0 0 0 1.0998 1.9128 -0.6268 C 0 0 0 0 0 0 2.2500 1.2391 -1.0801 C 0 0 0 0 0 0 -1.2564 1.9098 0.3302 C 0 0 0 0 0 0 -1.2164 2.2113 1.8084 C 0 0 0 0 0 0 -0.6109 3.5009 2.3164 C 0 0 0 0 0 0 -0.1577 4.3118 1.5093 O 0 0 0 0 0 0 -0.5974 3.7250 3.7033 N 0 0 0 0 0 0 -2.0419 0.9500 4.6079 H 0 0 0 0 0 0 -1.0990 2.8188 4.4868 C 0 0 0 0 0 0 -1.6572 1.6387 3.9819 N 0 0 0 0 0 0 -1.7047 1.3623 2.6636 N 0 0 0 0 0 0 -1.1516 2.9498 6.3050 S 0 0 0 0 0 0 -1.8833 1.3740 6.8584 C 0 0 0 0 0 0 -2.0195 1.2163 8.3744 C 0 0 0 0 0 0 -2.6163 0.2315 8.8001 O 0 0 0 0 0 0 -1.4694 2.1669 9.1484 N 0 0 0 0 0 0 -1.4289 2.2974 10.5625 C 0 0 0 0 0 0 -1.9796 1.3689 11.4803 C 0 0 0 0 0 0 -1.8796 1.6008 12.8667 C 0 0 0 0 0 0 -1.2321 2.7549 13.3479 C 0 0 0 0 0 0 -0.6827 3.6794 12.4394 C 0 0 0 0 0 0 -0.7818 3.4492 11.0546 C 0 0 0 0 0 0 -0.2511 4.3407 10.1829 F 0 0 0 0 0 0 3.4624 -1.0744 -2.6335 H 0 0 0 0 0 0 4.4293 -0.3025 -1.3697 H 0 0 0 0 0 0 3.6492 -1.8525 -1.0561 H 0 0 0 0 0 0 1.2068 -1.9819 -0.6011 H 0 0 0 0 0 0 -0.8124 -0.8010 0.2001 H 0 0 0 0 0 0 1.0805 2.9938 -0.6332 H 0 0 0 0 0 0 3.0969 1.8103 -1.4324 H 0 0 0 0 0 0 -1.3937 2.8275 -0.2425 H 0 0 0 0 0 0 -2.1293 1.2962 0.1068 H 0 0 0 0 0 0 -2.8786 1.2706 6.4255 H 0 0 0 0 0 0 -1.2720 0.5474 6.4952 H 0 0 0 0 0 0 -1.0165 2.9236 8.6517 H 0 0 0 0 0 0 -2.4825 0.4724 11.1524 H 0 0 0 0 0 0 -2.3021 0.8887 13.5614 H 0 0 0 0 0 0 -1.1566 2.9307 14.4114 H 0 0 0 0 0 0 -0.1840 4.5669 12.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04317324 > 29.5035 > 0.00013129 > 1 > ZINC04317324-5391 $$$$ ZINC04317324 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1764 -1.7272 -1.7826 C 0 0 0 0 0 0 1.5165 -0.4853 -1.2197 C 0 0 0 0 0 0 0.2019 -0.1478 -1.6005 C 0 0 0 0 0 0 -0.4130 1.0043 -1.0747 C 0 0 0 0 0 0 0.2828 1.8233 -0.1601 C 0 0 0 0 0 0 1.6003 1.4880 0.2156 C 0 0 0 0 0 0 2.2142 0.3358 -0.3110 C 0 0 0 0 0 0 -0.3917 3.0449 0.4416 C 0 0 0 0 0 0 -0.5361 2.9815 1.9568 C 0 0 0 0 0 0 -1.0310 1.8488 2.6522 C 0 0 0 0 0 0 -1.3710 0.6943 2.0095 O 0 0 0 0 0 0 -1.1701 1.8825 3.9902 N 0 0 0 0 0 0 -0.9062 0.5989 1.1877 H 0 0 0 0 0 0 -0.8084 3.0257 4.5735 C 0 0 0 0 0 0 -0.3319 4.1228 3.9716 N 0 0 0 0 0 0 -0.1949 4.1029 2.6373 N 0 0 0 0 0 0 -0.9703 3.1395 6.3409 S 0 0 0 0 0 0 -1.3738 1.4159 6.7868 C 0 0 0 0 0 0 -1.5032 1.1549 8.2859 C 0 0 0 0 0 0 -1.6519 -0.0011 8.6728 O 0 0 0 0 0 0 -1.4476 2.2258 9.0946 N 0 0 0 0 0 0 -1.5362 2.3249 10.5088 C 0 0 0 0 0 0 -1.7436 1.2320 11.3862 C 0 0 0 0 0 0 -1.8166 1.4451 12.7773 C 0 0 0 0 0 0 -1.6848 2.7445 13.3034 C 0 0 0 0 0 0 -1.4800 3.8336 12.4350 C 0 0 0 0 0 0 -1.4068 3.6224 11.0455 C 0 0 0 0 0 0 -1.2108 4.6744 10.2140 F 0 0 0 0 0 0 1.7970 -1.9535 -2.7795 H 0 0 0 0 0 0 3.2562 -1.5948 -1.8574 H 0 0 0 0 0 0 1.9794 -2.5837 -1.1373 H 0 0 0 0 0 0 -0.3390 -0.7714 -2.2985 H 0 0 0 0 0 0 -1.4216 1.2493 -1.3783 H 0 0 0 0 0 0 2.1444 2.1093 0.9140 H 0 0 0 0 0 0 3.2227 0.0851 -0.0134 H 0 0 0 0 0 0 0.1846 3.9280 0.1612 H 0 0 0 0 0 0 -1.3852 3.1777 0.0122 H 0 0 0 0 0 0 -2.3114 1.1305 6.3089 H 0 0 0 0 0 0 -0.6002 0.7559 6.3928 H 0 0 0 0 0 0 -1.3074 3.1078 8.6180 H 0 0 0 0 0 0 -1.8505 0.2219 11.0220 H 0 0 0 0 0 0 -1.9746 0.6063 13.4403 H 0 0 0 0 0 0 -1.7411 2.9057 14.3703 H 0 0 0 0 0 0 -1.3784 4.8335 12.8296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04317324 > -22.664 > 9.91634e-05 > 1 > ZINC04317324-5392 $$$$ ZINC04317329 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.0101 -2.7698 -2.7319 C 0 0 0 0 0 0 3.8318 -1.5327 -1.8500 C 0 0 0 0 0 0 2.4883 -1.0889 -1.9696 O 0 0 0 0 0 0 2.1005 0.0217 -1.2520 C 0 0 0 0 0 0 0.7593 0.4310 -1.3877 C 0 0 0 0 0 0 0.2719 1.5539 -0.6924 C 0 0 0 0 0 0 1.1275 2.2874 0.1545 C 0 0 0 0 0 0 2.4715 1.8860 0.2978 C 0 0 0 0 0 0 2.9565 0.7620 -0.3988 C 0 0 0 0 0 0 0.6042 3.4986 0.9105 C 0 0 0 0 0 0 0.1929 3.1812 2.3398 C 0 0 0 0 0 0 -1.2319 2.7135 2.5719 C 0 0 0 0 0 0 -2.0677 2.6077 1.6745 O 0 0 0 0 0 0 -1.5073 2.4337 3.8584 N 0 0 0 0 0 0 -2.4368 2.1095 4.0619 H 0 0 0 0 0 0 -0.5890 2.5646 4.8988 C 0 0 0 0 0 0 0.6294 2.9831 4.6952 N 0 0 0 0 0 0 1.0299 3.3082 3.3068 N 0 0 0 0 0 0 -1.3605 2.0895 6.4643 S 0 0 0 0 0 0 0.0473 2.2994 7.5979 C 0 0 0 0 0 0 -0.2900 2.0082 9.0580 C 0 0 0 0 0 0 0.5165 1.3871 9.7445 O 0 0 0 0 0 0 -1.4683 2.4762 9.5023 N 0 0 0 0 0 0 -2.0752 2.3742 10.7822 C 0 0 0 0 0 0 -1.4500 1.8430 11.9371 C 0 0 0 0 0 0 -2.1484 1.7958 13.1601 C 0 0 0 0 0 0 -3.4688 2.2784 13.2420 C 0 0 0 0 0 0 -4.0917 2.8116 12.0975 C 0 0 0 0 0 0 -3.3955 2.8593 10.8754 C 0 0 0 0 0 0 -3.9956 3.3760 9.7751 F 0 0 0 0 0 0 3.7973 -2.5377 -3.7756 H 0 0 0 0 0 0 5.0304 -3.1484 -2.6727 H 0 0 0 0 0 0 3.3362 -3.5688 -2.4223 H 0 0 0 0 0 0 4.5213 -0.7506 -2.1715 H 0 0 0 0 0 0 4.0585 -1.7857 -0.8131 H 0 0 0 0 0 0 0.0969 -0.1272 -2.0330 H 0 0 0 0 0 0 -0.7635 1.8432 -0.8076 H 0 0 0 0 0 0 3.1352 2.4357 0.9504 H 0 0 0 0 0 0 3.9905 0.4877 -0.2587 H 0 0 0 0 0 0 1.3767 4.2679 0.9268 H 0 0 0 0 0 0 -0.2374 3.9355 0.3715 H 0 0 0 0 0 0 0.8566 1.6405 7.2802 H 0 0 0 0 0 0 0.4240 3.3201 7.5252 H 0 0 0 0 0 0 -2.0445 2.9369 8.8124 H 0 0 0 0 0 0 -0.4381 1.4682 11.9158 H 0 0 0 0 0 0 -1.6661 1.3880 14.0373 H 0 0 0 0 0 0 -4.0020 2.2410 14.1812 H 0 0 0 0 0 0 -5.1032 3.1857 12.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC04317329 > 10.7736 > 8.84032e-05 > 1 > ZINC04317329-5393 $$$$ ZINC04317329 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9689 -1.0819 -1.8833 C 0 0 0 0 0 0 4.8626 -0.0832 -1.5389 C 0 0 0 0 0 0 3.7166 -0.8116 -1.1235 O 0 0 0 0 0 0 2.5925 -0.1056 -0.7538 C 0 0 0 0 0 0 1.4793 -0.8580 -0.3305 C 0 0 0 0 0 0 0.2872 -0.2239 0.0683 C 0 0 0 0 0 0 0.1927 1.1830 0.0486 C 0 0 0 0 0 0 1.3008 1.9446 -0.3767 C 0 0 0 0 0 0 2.4926 1.3078 -0.7736 C 0 0 0 0 0 0 -1.0935 1.8719 0.4797 C 0 0 0 0 0 0 -1.1241 2.1900 1.9547 C 0 0 0 0 0 0 -0.5719 3.4995 2.4722 C 0 0 0 0 0 0 -0.1053 4.3125 1.6750 O 0 0 0 0 0 0 -0.6209 3.7381 3.8558 N 0 0 0 0 0 0 -2.0345 0.9381 4.7320 H 0 0 0 0 0 0 -1.1324 2.8280 4.6284 C 0 0 0 0 0 0 -1.6403 1.6292 4.1145 N 0 0 0 0 0 0 -1.6262 1.3379 2.7986 N 0 0 0 0 0 0 -1.2632 2.9766 6.4412 S 0 0 0 0 0 0 -1.9773 1.3886 6.9825 C 0 0 0 0 0 0 -2.1727 1.2443 8.4933 C 0 0 0 0 0 0 -2.7763 0.2576 8.9048 O 0 0 0 0 0 0 -1.6631 2.2078 9.2789 N 0 0 0 0 0 0 -1.6804 2.3524 10.6921 C 0 0 0 0 0 0 -2.2544 1.4251 11.5968 C 0 0 0 0 0 0 -2.2123 1.6716 12.9837 C 0 0 0 0 0 0 -1.5998 2.8390 13.4784 C 0 0 0 0 0 0 -1.0272 3.7623 12.5829 C 0 0 0 0 0 0 -1.0685 3.5175 11.1977 C 0 0 0 0 0 0 -0.5155 4.4078 10.3386 F 0 0 0 0 0 0 5.6545 -1.7498 -2.6854 H 0 0 0 0 0 0 6.8727 -0.5672 -2.2089 H 0 0 0 0 0 0 6.2237 -1.6941 -1.0180 H 0 0 0 0 0 0 4.6310 0.5241 -2.4154 H 0 0 0 0 0 0 5.2023 0.5800 -0.7417 H 0 0 0 0 0 0 1.5454 -1.9359 -0.3111 H 0 0 0 0 0 0 -0.5502 -0.8246 0.3927 H 0 0 0 0 0 0 1.2461 3.0243 -0.3938 H 0 0 0 0 0 0 3.3171 1.9289 -1.0877 H 0 0 0 0 0 0 -1.2389 2.7786 -0.1085 H 0 0 0 0 0 0 -1.9352 1.2260 0.2285 H 0 0 0 0 0 0 -2.9507 1.2550 6.5099 H 0 0 0 0 0 0 -1.3308 0.5740 6.6549 H 0 0 0 0 0 0 -1.1996 2.9651 8.7931 H 0 0 0 0 0 0 -2.7318 0.5187 11.2584 H 0 0 0 0 0 0 -2.6524 0.9604 13.6683 H 0 0 0 0 0 0 -1.5687 3.0259 14.5423 H 0 0 0 0 0 0 -0.5550 4.6598 12.9536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC04317329 > 29.8522 > 0.000105534 > 1 > ZINC04317329-5394 $$$$ ZINC04317329 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8793 -0.4799 -2.6302 C 0 0 0 0 0 0 4.5890 0.2793 -2.3164 C 0 0 0 0 0 0 3.8833 -0.4357 -1.3126 O 0 0 0 0 0 0 2.6818 0.0709 -0.8688 C 0 0 0 0 0 0 2.0114 -0.6641 0.1284 C 0 0 0 0 0 0 0.7785 -0.2238 0.6454 C 0 0 0 0 0 0 0.1981 0.9688 0.1692 C 0 0 0 0 0 0 0.8575 1.7099 -0.8333 C 0 0 0 0 0 0 2.0911 1.2664 -1.3485 C 0 0 0 0 0 0 -1.1199 1.4591 0.7470 C 0 0 0 0 0 0 -1.0659 1.7357 2.2436 C 0 0 0 0 0 0 -0.0699 2.5393 2.8537 C 0 0 0 0 0 0 0.9555 3.0836 2.1367 O 0 0 0 0 0 0 -0.1085 2.7776 4.1772 N 0 0 0 0 0 0 1.1615 2.5659 1.3702 H 0 0 0 0 0 0 -1.1188 2.2079 4.8308 C 0 0 0 0 0 0 -2.0846 1.4361 4.3101 N 0 0 0 0 0 0 -2.0601 1.1967 2.9908 N 0 0 0 0 0 0 -1.1657 2.5288 6.5793 S 0 0 0 0 0 0 -2.4743 1.3824 7.1315 C 0 0 0 0 0 0 -2.7078 1.3536 8.6405 C 0 0 0 0 0 0 -3.5247 0.5573 9.0948 O 0 0 0 0 0 0 -1.9940 2.2168 9.3818 N 0 0 0 0 0 0 -1.9772 2.4404 10.7844 C 0 0 0 0 0 0 -2.7720 1.7411 11.7261 C 0 0 0 0 0 0 -2.6748 2.0449 13.0987 C 0 0 0 0 0 0 -1.7881 3.0446 13.5425 C 0 0 0 0 0 0 -0.9967 3.7421 12.6102 C 0 0 0 0 0 0 -1.0926 3.4399 11.2391 C 0 0 0 0 0 0 -0.3289 4.1147 10.3459 F 0 0 0 0 0 0 5.6619 -1.4864 -2.9882 H 0 0 0 0 0 0 6.4577 0.0325 -3.3989 H 0 0 0 0 0 0 6.5050 -0.5685 -1.7419 H 0 0 0 0 0 0 3.9841 0.3637 -3.2206 H 0 0 0 0 0 0 4.8308 1.2851 -1.9695 H 0 0 0 0 0 0 2.4523 -1.5784 0.4992 H 0 0 0 0 0 0 0.2845 -0.8062 1.4112 H 0 0 0 0 0 0 0.4245 2.6234 -1.2172 H 0 0 0 0 0 0 2.5649 1.8607 -2.1150 H 0 0 0 0 0 0 -1.4354 2.3743 0.2452 H 0 0 0 0 0 0 -1.8871 0.7126 0.5351 H 0 0 0 0 0 0 -3.4140 1.6486 6.6466 H 0 0 0 0 0 0 -2.2221 0.3717 6.8088 H 0 0 0 0 0 0 -1.3595 2.8030 8.8539 H 0 0 0 0 0 0 -3.4630 0.9686 11.4259 H 0 0 0 0 0 0 -3.2842 1.5070 13.8110 H 0 0 0 0 0 0 -1.7151 3.2759 14.5955 H 0 0 0 0 0 0 -0.3141 4.5103 12.9416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC04317329 > -21.1645 > 0.000172422 > 1 > ZINC04317329-5395 $$$$ ZINC04318699 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.0135 -1.3713 -1.9997 C 0 0 0 0 0 0 9.1238 -1.2997 -0.9948 C 0 0 0 0 0 0 9.4615 -0.2286 -0.1194 C 0 0 0 0 0 0 10.5267 -0.7197 0.5830 C 0 0 0 0 0 0 10.8341 -1.9721 0.1623 O 0 0 0 0 0 0 9.9348 -2.3326 -0.8450 N 0 0 0 0 0 0 11.3717 -0.1568 1.6724 C 0 0 0 0 0 0 8.7892 1.1096 0.0001 C 0 0 0 0 0 0 7.3861 0.9677 1.1370 S 0 0 0 0 0 0 6.5769 2.5386 1.0498 C 0 0 0 0 0 0 6.9628 3.5123 1.9933 C 0 0 0 0 0 0 6.3363 4.7710 2.0226 C 0 0 0 0 0 0 5.3104 5.0620 1.1071 C 0 0 0 0 0 0 4.9171 4.0948 0.1628 C 0 0 0 0 0 0 5.5432 2.8244 0.1130 C 0 0 0 0 0 0 5.0855 1.8553 -0.9260 C 0 0 0 0 0 0 5.8244 1.1153 -1.5756 O 0 0 0 0 0 0 3.7527 1.8964 -1.0915 O 0 0 0 0 0 0 3.1363 1.0444 -2.0528 C 0 0 0 0 0 0 1.6169 1.2246 -2.0090 C 0 0 0 0 0 0 0.9431 0.8371 -2.9598 O 0 0 0 0 0 0 1.1160 1.7936 -0.8966 N 0 0 0 0 0 0 -0.2265 2.0953 -0.5397 C 0 0 0 0 0 0 -1.3191 2.0387 -1.4405 C 0 0 0 0 0 0 -2.6178 2.3661 -1.0037 C 0 0 0 0 0 0 -2.8389 2.7560 0.3291 C 0 0 0 0 0 0 -1.7593 2.8212 1.2277 C 0 0 0 0 0 0 -0.4594 2.4948 0.7946 C 0 0 0 0 0 0 -4.0868 3.0711 0.7461 F 0 0 0 0 0 0 8.0106 -0.4920 -2.6428 H 0 0 0 0 0 0 8.1049 -2.2504 -2.6378 H 0 0 0 0 0 0 7.0464 -1.4209 -1.5002 H 0 0 0 0 0 0 10.7616 0.3968 2.3858 H 0 0 0 0 0 0 11.8861 -0.9508 2.2138 H 0 0 0 0 0 0 12.1233 0.5189 1.2655 H 0 0 0 0 0 0 8.4299 1.4623 -0.9667 H 0 0 0 0 0 0 9.4703 1.8737 0.3753 H 0 0 0 0 0 0 7.7405 3.2867 2.7086 H 0 0 0 0 0 0 6.6397 5.5094 2.7510 H 0 0 0 0 0 0 4.8269 6.0287 1.1272 H 0 0 0 0 0 0 4.1345 4.3458 -0.5393 H 0 0 0 0 0 0 3.3696 -0.0024 -1.8498 H 0 0 0 0 0 0 3.4964 1.2793 -3.0562 H 0 0 0 0 0 0 1.8221 2.0204 -0.2122 H 0 0 0 0 0 0 -1.1931 1.7532 -2.4736 H 0 0 0 0 0 0 -3.4482 2.3201 -1.6924 H 0 0 0 0 0 0 -1.9341 3.1224 2.2498 H 0 0 0 0 0 0 0.3545 2.5512 1.5026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04318699 > -9.15155 > 6.51923e-05 > 1 > ZINC04318699-5396 $$$$ ZINC04321412 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.9283 4.4419 -0.0962 C 0 0 0 0 0 0 0.9632 3.3475 -0.0174 N 0 0 0 0 0 0 -0.4217 3.7788 0.1584 C 0 0 0 0 0 0 1.3250 2.0399 -0.0941 C 0 0 0 0 0 0 2.6773 1.6484 0.0433 C 0 0 0 0 0 0 3.0548 0.2942 -0.0355 C 0 0 0 0 0 0 2.0818 -0.7087 -0.2513 C 0 0 0 0 0 0 0.7339 -0.3247 -0.3973 C 0 0 0 0 0 0 0.3600 1.0301 -0.3168 C 0 0 0 0 0 0 2.3747 -2.0957 -0.3568 N 0 0 0 0 0 0 3.5009 -2.7726 -0.0695 C 0 0 0 0 0 0 4.5313 -2.2648 0.3647 O 0 0 0 0 0 0 3.4713 -4.2817 -0.2990 C 0 0 0 0 0 0 1.8559 -4.9460 -0.8283 S 0 0 0 0 0 0 2.1597 -6.6969 -0.7912 C 0 0 0 0 0 0 3.4416 -7.0862 -0.7771 N 0 0 0 0 0 0 3.5188 -8.4474 -0.7600 C 0 0 0 0 0 0 2.3901 -9.3106 -0.7592 C 0 0 0 0 0 0 2.9065 -10.6553 -0.7379 C 0 0 0 0 0 0 2.3355 -11.9490 -0.7267 C 0 0 0 0 0 0 3.1471 -13.0985 -0.7053 C 0 0 0 0 0 0 4.5484 -12.9744 -0.6946 C 0 0 0 0 0 0 5.1436 -11.6991 -0.7054 C 0 0 0 0 0 0 4.3320 -10.5475 -0.7268 C 0 0 0 0 0 0 4.6850 -9.1995 -0.7407 N 0 0 0 0 0 0 5.6207 -8.8217 -0.7376 H 0 0 0 0 0 0 2.5793 -14.3265 -0.6950 F 0 0 0 0 0 0 1.1550 -8.7917 -0.7765 N 0 0 0 0 0 0 1.0496 -7.4505 -0.7945 N 0 0 0 0 0 0 2.6534 4.2627 -0.8913 H 0 0 0 0 0 0 1.4488 5.3971 -0.3131 H 0 0 0 0 0 0 2.4681 4.5426 0.8462 H 0 0 0 0 0 0 -0.9266 3.1658 0.9062 H 0 0 0 0 0 0 -0.4890 4.8132 0.4979 H 0 0 0 0 0 0 -0.9688 3.6971 -0.7816 H 0 0 0 0 0 0 3.4520 2.3778 0.2207 H 0 0 0 0 0 0 4.1019 0.0568 0.0702 H 0 0 0 0 0 0 -0.0319 -1.0660 -0.5710 H 0 0 0 0 0 0 -0.6828 1.2772 -0.4406 H 0 0 0 0 0 0 1.6165 -2.6888 -0.6632 H 0 0 0 0 0 0 4.2249 -4.5284 -1.0473 H 0 0 0 0 0 0 3.7686 -4.7697 0.6297 H 0 0 0 0 0 0 1.2609 -12.0566 -0.7348 H 0 0 0 0 0 0 5.1624 -13.8629 -0.6782 H 0 0 0 0 0 0 6.2205 -11.6122 -0.6971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 M END > ZINC04321412 > -8.38724 > 0.000107876 > 1 > ZINC04321412-5397 $$$$ ZINC04323825 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9295 1.8333 1.5356 C 0 0 0 0 0 0 -4.4547 1.8775 0.2318 C 0 0 0 0 0 0 -3.8599 2.7069 -0.7368 C 0 0 0 0 0 0 -2.7326 3.4910 -0.4135 C 0 0 0 0 0 0 -2.1875 3.4414 0.8990 C 0 0 0 0 0 0 -2.8046 2.6137 1.8646 C 0 0 0 0 0 0 -0.9898 4.2075 1.2880 N 0 3 0 0 0 0 -0.9907 4.7501 2.3873 O 0 0 0 0 0 0 -0.0267 4.2111 0.5251 O 0 5 0 0 0 0 -2.0637 4.5495 -1.6688 S 0 0 0 0 0 0 -1.6635 3.4709 -3.0793 C 0 0 0 0 0 0 -0.7047 2.3200 -2.7624 C 0 0 0 0 0 0 -0.8333 1.2432 -3.3417 O 0 0 0 0 0 0 0.2696 2.5258 -1.8679 N 0 0 0 0 0 0 1.2200 1.5061 -1.6671 N 0 0 0 0 0 0 2.2715 1.4826 -0.8192 C 0 0 0 0 0 0 3.4098 0.2819 -0.9475 S 0 0 0 0 0 0 2.2562 2.5030 0.0776 N 0 0 0 0 0 0 3.2994 2.7784 1.0716 C 0 0 2 0 0 0 3.9442 1.9167 1.2484 H 0 0 0 0 0 0 2.6823 3.2215 2.4341 C 0 0 0 0 0 0 3.2671 4.6373 2.6420 C 0 0 1 0 0 0 3.2253 5.0346 3.6567 H 0 0 0 0 0 0 4.6722 4.4148 2.0774 C 0 0 0 0 0 0 4.1606 4.0122 0.6901 C 0 0 2 0 0 0 4.9328 3.8440 -0.0617 H 0 0 0 0 0 0 3.2370 5.1825 0.4098 C 0 0 0 0 0 0 2.6981 5.5486 1.5748 C 0 0 0 0 0 0 -4.3875 1.2000 2.2828 H 0 0 0 0 0 0 -5.3189 1.2806 -0.0245 H 0 0 0 0 0 0 -4.2826 2.7470 -1.7303 H 0 0 0 0 0 0 -2.4003 2.5720 2.8662 H 0 0 0 0 0 0 -1.2233 4.0775 -3.8707 H 0 0 0 0 0 0 -2.5882 3.0576 -3.4826 H 0 0 0 0 0 0 0.4620 3.3861 -1.3727 H 0 0 0 0 0 0 1.0874 0.7737 -2.3577 H 0 0 0 0 0 0 1.4711 3.1378 0.0895 H 0 0 0 0 0 0 1.5924 3.2259 2.4414 H 0 0 0 0 0 0 3.0074 2.5504 3.2304 H 0 0 0 0 0 0 5.2759 5.3246 2.0620 H 0 0 0 0 0 0 5.2356 3.6290 2.5851 H 0 0 0 0 0 0 3.0394 5.5902 -0.5706 H 0 0 0 0 0 0 1.9634 6.3213 1.7522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC04323825 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > 39.1538 > 9.26303e-05 > 1 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > 19_R_18_25_21_20 > 22_R_28_21_24_23 > 25_R_19_27_24_26 > ZINC04323825-5398 $$$$ ZINC04326324 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3188 -5.2709 1.5686 C 0 0 0 0 0 0 0.5885 -4.2820 2.3153 C 0 0 0 0 0 0 0.9033 -3.1161 1.4849 N 0 0 0 0 0 0 0.2563 -1.9329 1.6599 C 0 0 0 0 0 0 -0.6127 -1.7474 2.5127 O 0 0 0 0 0 0 0.6589 -0.8317 0.7146 C 0 0 0 0 0 0 0.0111 0.4226 0.7876 C 0 0 0 0 0 0 0.3448 1.4522 -0.1086 C 0 0 0 0 0 0 1.3225 1.2271 -1.0910 C 0 0 0 0 0 0 1.9741 -0.0184 -1.1697 C 0 0 0 0 0 0 1.6711 -1.0657 -0.2577 C 0 0 0 0 0 0 2.3095 -2.4218 -0.2645 C 0 0 0 0 0 0 1.9013 -3.3422 0.5543 N 0 0 0 0 0 0 3.4402 -2.7474 -1.1896 C 0 0 0 0 0 0 4.1742 -1.9142 -1.7210 O 0 0 0 0 0 0 3.5893 -4.0791 -1.3432 O 0 0 0 0 0 0 4.6163 -4.5790 -2.1934 C 0 0 0 0 0 0 4.5454 -6.1069 -2.2602 C 0 0 0 0 0 0 5.1114 -6.6908 -3.1816 O 0 0 0 0 0 0 3.8679 -6.7183 -1.2740 N 0 0 0 0 0 0 3.6374 -8.0997 -1.0288 C 0 0 0 0 0 0 3.8326 -9.1101 -2.0021 C 0 0 0 0 0 0 3.5688 -10.4575 -1.6923 C 0 0 0 0 0 0 3.1032 -10.8091 -0.4127 C 0 0 0 0 0 0 2.8964 -9.8116 0.5582 C 0 0 0 0 0 0 3.1574 -8.4578 0.2546 C 0 0 0 0 0 0 2.8971 -7.1904 1.4740 S 0 0 0 0 0 0 2.0869 -7.9307 2.9186 C 0 0 0 0 0 0 -0.5381 -6.1396 2.1889 H 0 0 0 0 0 0 -1.2673 -4.8062 1.2978 H 0 0 0 0 0 0 0.1549 -5.6288 0.6540 H 0 0 0 0 0 0 1.5180 -4.7759 2.6002 H 0 0 0 0 0 0 0.1190 -3.9926 3.2574 H 0 0 0 0 0 0 -0.7540 0.5941 1.5326 H 0 0 0 0 0 0 -0.1565 2.4079 -0.0480 H 0 0 0 0 0 0 1.5735 2.0114 -1.7908 H 0 0 0 0 0 0 2.7014 -0.1305 -1.9569 H 0 0 0 0 0 0 4.5088 -4.1759 -3.2023 H 0 0 0 0 0 0 5.5990 -4.2871 -1.8194 H 0 0 0 0 0 0 3.5059 -6.0977 -0.5607 H 0 0 0 0 0 0 4.1780 -8.8776 -2.9978 H 0 0 0 0 0 0 3.7240 -11.2208 -2.4414 H 0 0 0 0 0 0 2.9029 -11.8443 -0.1765 H 0 0 0 0 0 0 2.5392 -10.1062 1.5315 H 0 0 0 0 0 0 2.7322 -8.6765 3.3831 H 0 0 0 0 0 0 1.8710 -7.1612 3.6598 H 0 0 0 0 0 0 1.1465 -8.4021 2.6321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04326324 > 36.8951 > 0.000141554 > 1 > ZINC04326324-5399 $$$$ ZINC04329708 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.7606 9.5689 4.3939 C 0 0 0 0 0 0 -6.2040 8.5067 3.4444 C 0 0 0 0 0 0 -6.2758 9.0109 2.1187 O 0 0 0 0 0 0 -5.8185 8.2154 1.0912 C 0 0 0 0 0 0 -5.8988 8.7474 -0.2100 C 0 0 0 0 0 0 -5.4551 8.0076 -1.3224 C 0 0 0 0 0 0 -4.9131 6.7179 -1.1501 C 0 0 0 0 0 0 -4.8402 6.1743 0.1509 C 0 0 0 0 0 0 -5.2844 6.9150 1.2630 C 0 0 0 0 0 0 -4.5134 6.0305 -2.2385 N 0 0 0 0 0 0 -3.4598 5.1925 -2.5303 C 0 0 0 0 0 0 -3.3876 4.8568 -3.8019 N 0 0 0 0 0 0 -2.3600 4.0593 -4.0440 C 0 0 0 0 0 0 -1.4634 3.6056 -3.1929 N 0 0 0 0 0 0 -1.6739 4.0401 -1.9562 C 0 0 0 0 0 0 -2.6497 4.8374 -1.5498 N 0 0 0 0 0 0 -0.7672 3.6199 -0.9840 N 0 0 0 0 0 0 0.5393 3.0449 -1.3068 C 0 0 0 0 0 0 1.6169 4.1429 -1.2378 C 0 0 0 0 0 0 1.6234 4.7236 0.0657 O 0 0 0 0 0 0 0.3607 5.2858 0.4216 C 0 0 0 0 0 0 -0.7212 4.1923 0.3627 C 0 0 0 0 0 0 -2.1662 3.6161 -5.3343 N 0 0 0 0 0 0 -2.8545 3.7138 -6.4883 C 0 0 0 0 0 0 -3.4808 4.9168 -6.8863 C 0 0 0 0 0 0 -4.1741 4.9873 -8.1101 C 0 0 0 0 0 0 -4.2403 3.8595 -8.9478 C 0 0 0 0 0 0 -3.6107 2.6617 -8.5635 C 0 0 0 0 0 0 -2.9167 2.5898 -7.3399 C 0 0 0 0 0 0 -4.9059 3.9271 -10.1239 F 0 0 0 0 0 0 -6.1845 10.4919 4.3264 H 0 0 0 0 0 0 -7.7975 9.8029 4.1516 H 0 0 0 0 0 0 -6.7262 9.2259 5.4279 H 0 0 0 0 0 0 -6.7892 7.5903 3.5357 H 0 0 0 0 0 0 -5.1701 8.2819 3.7112 H 0 0 0 0 0 0 -6.3065 9.7369 -0.3540 H 0 0 0 0 0 0 -5.5300 8.4480 -2.3057 H 0 0 0 0 0 0 -4.4442 5.1819 0.3088 H 0 0 0 0 0 0 -5.2050 6.4587 2.2370 H 0 0 0 0 0 0 -4.9869 6.2930 -3.0865 H 0 0 0 0 0 0 0.5504 2.5683 -2.2870 H 0 0 0 0 0 0 0.7680 2.2558 -0.5902 H 0 0 0 0 0 0 2.6005 3.7192 -1.4414 H 0 0 0 0 0 0 1.4383 4.9119 -1.9912 H 0 0 0 0 0 0 0.1145 6.1138 -0.2455 H 0 0 0 0 0 0 0.4270 5.6969 1.4291 H 0 0 0 0 0 0 -1.6845 4.5983 0.6725 H 0 0 0 0 0 0 -0.4889 3.4028 1.0779 H 0 0 0 0 0 0 -1.4268 2.9338 -5.3510 H 0 0 0 0 0 0 -3.4345 5.7947 -6.2587 H 0 0 0 0 0 0 -4.6548 5.9063 -8.4092 H 0 0 0 0 0 0 -3.6626 1.7994 -9.2110 H 0 0 0 0 0 0 -2.4416 1.6603 -7.0621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04329708 > -204.993 > 8.90873e-05 > 1 > ZINC04329708-5400 $$$$ ZINC04331700 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9984 3.9677 0.1183 C 0 0 0 0 0 0 0.7532 2.9833 -1.0368 C 0 0 0 0 0 0 0.9431 3.6658 -2.3952 C 0 0 0 0 0 0 1.6976 1.9191 -0.9846 O 0 0 0 0 0 0 1.5288 0.8848 -0.0873 C 0 0 0 0 0 0 0.4259 0.7433 0.7906 C 0 0 0 0 0 0 0.3440 -0.3590 1.6645 C 0 0 0 0 0 0 1.3550 -1.3448 1.6818 C 0 0 0 0 0 0 2.4602 -1.1971 0.8117 C 0 0 0 0 0 0 2.5383 -0.0966 -0.0634 C 0 0 0 0 0 0 1.2301 -2.5060 2.6085 C 0 0 0 0 0 0 0.3424 -2.6132 3.4548 O 0 0 0 0 0 0 2.1765 -3.4339 2.4073 O 0 0 0 0 0 0 2.2054 -4.6036 3.2163 C 0 0 0 0 0 0 3.2475 -5.5692 2.6537 C 0 0 0 0 0 0 3.9453 -6.2282 3.4208 O 0 0 0 0 0 0 3.3277 -5.6284 1.3146 N 0 0 0 0 0 0 4.1956 -6.3777 0.4734 C 0 0 0 0 0 0 4.8481 -7.5574 0.9110 C 0 0 0 0 0 0 5.6864 -8.2775 0.0406 C 0 0 0 0 0 0 5.8768 -7.8340 -1.2791 C 0 0 0 0 0 0 5.2263 -6.6708 -1.7302 C 0 0 0 0 0 0 4.3837 -5.9340 -0.8655 C 0 0 0 0 0 0 3.7421 -4.7638 -1.3625 N 0 0 0 0 0 0 4.3485 -3.8683 -2.1439 C 0 0 0 0 0 0 3.5546 -2.8595 -2.4776 N 0 0 0 0 0 0 2.4062 -3.2254 -1.8276 C 0 0 0 0 0 0 2.4746 -4.3537 -1.1154 N 0 0 0 0 0 0 6.4747 -9.7106 0.5861 Cl 0 0 0 0 0 0 0.3049 4.8074 0.0716 H 0 0 0 0 0 0 0.8732 3.4936 1.0911 H 0 0 0 0 0 0 2.0114 4.3690 0.0800 H 0 0 0 0 0 0 -0.2683 2.6032 -1.0086 H 0 0 0 0 0 0 0.7729 2.9609 -3.2094 H 0 0 0 0 0 0 0.2466 4.4946 -2.5227 H 0 0 0 0 0 0 1.9553 4.0566 -2.5026 H 0 0 0 0 0 0 -0.3742 1.4659 0.8180 H 0 0 0 0 0 0 -0.5081 -0.4469 2.3243 H 0 0 0 0 0 0 3.2591 -1.9243 0.7971 H 0 0 0 0 0 0 3.3838 -0.0035 -0.7301 H 0 0 0 0 0 0 2.4575 -4.3451 4.2463 H 0 0 0 0 0 0 1.2357 -5.1050 3.2227 H 0 0 0 0 0 0 2.7353 -4.9705 0.8158 H 0 0 0 0 0 0 4.7141 -7.9376 1.9125 H 0 0 0 0 0 0 6.5158 -8.3943 -1.9464 H 0 0 0 0 0 0 5.3694 -6.3594 -2.7544 H 0 0 0 0 0 0 5.3765 -3.9427 -2.4697 H 0 0 0 0 0 0 1.5046 -2.6296 -1.8583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 M END > ZINC04331700 > 2.42751 > 0.000122845 > 1 > ZINC04331700-5401 $$$$ ZINC04332359 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.7531 2.7749 -3.7123 C 0 0 0 0 0 0 6.5278 4.0845 -3.8838 C 0 0 0 0 0 0 6.7647 4.6549 -2.6077 O 0 0 0 0 0 0 7.3733 5.8508 -2.5047 C 0 0 0 0 0 0 7.7593 6.4615 -3.5052 O 0 0 0 0 0 0 7.4998 6.3431 -1.1180 C 0 0 0 0 0 0 7.4215 5.5344 0.0804 C 0 0 0 0 0 0 7.5503 6.2770 1.2337 C 0 0 0 0 0 0 7.7711 7.9695 0.8888 S 0 0 0 0 0 0 7.7147 7.6776 -0.8211 C 0 0 0 0 0 0 7.8720 8.7785 -1.6558 N 0 0 0 0 0 0 7.4882 5.8860 2.6613 C 0 0 0 0 0 0 6.8842 4.8752 3.0102 O 0 0 0 0 0 0 8.1667 6.6419 3.5332 N 0 0 0 0 0 0 8.2279 6.3687 4.9622 C 0 0 0 0 0 0 7.2323 4.0409 0.1226 C 0 0 0 0 0 0 5.8673 3.6980 -0.0071 O 0 0 0 0 0 0 5.5249 2.4076 -0.0724 C 0 0 0 0 0 0 6.3163 1.4651 -0.0042 O 0 0 0 0 0 0 4.0915 2.2100 -0.2810 C 0 0 0 0 0 0 3.3892 1.0285 -0.3726 C 0 0 0 0 0 0 2.0213 1.3878 -0.5957 C 0 0 0 0 0 0 0.7923 0.7130 -0.7780 C 0 0 0 0 0 0 -0.4052 1.4346 -0.9838 C 0 0 0 0 0 0 -0.3975 2.8458 -1.0118 C 0 0 0 0 0 0 0.8138 3.5422 -0.8332 C 0 0 0 0 0 0 1.9901 2.8043 -0.6296 C 0 0 0 0 0 0 3.2621 3.2958 -0.4406 O 0 0 0 0 0 0 5.5522 2.3135 -4.6790 H 0 0 0 0 0 0 6.3160 2.0599 -3.1118 H 0 0 0 0 0 0 4.7952 2.9480 -3.2205 H 0 0 0 0 0 0 5.9556 4.7790 -4.5009 H 0 0 0 0 0 0 7.4771 3.9002 -4.3887 H 0 0 0 0 0 0 8.0170 9.7241 -1.3313 H 0 0 0 0 0 0 7.9032 8.6757 -2.6642 H 0 0 0 0 0 0 8.6576 7.4486 3.1794 H 0 0 0 0 0 0 7.2280 6.3763 5.3989 H 0 0 0 0 0 0 8.6734 5.3903 5.1489 H 0 0 0 0 0 0 8.8296 7.1226 5.4696 H 0 0 0 0 0 0 7.6230 3.6167 1.0475 H 0 0 0 0 0 0 7.8085 3.5630 -0.6706 H 0 0 0 0 0 0 3.7992 0.0340 -0.2882 H 0 0 0 0 0 0 0.7728 -0.3660 -0.7577 H 0 0 0 0 0 0 -1.3367 0.9019 -1.1200 H 0 0 0 0 0 0 -1.3186 3.3907 -1.1684 H 0 0 0 0 0 0 0.8503 4.6205 -0.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04332359 > -3.01363 > 9.32043e-05 > 1 > ZINC04332359-5402 $$$$ ZINC04333029 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.4299 4.9096 1.1843 C 0 0 0 0 0 0 -6.4184 5.8043 0.4410 C 0 0 0 0 0 0 -6.3945 7.1754 1.1509 C 0 0 0 0 0 0 -6.9031 6.0337 -1.0042 C 0 0 0 0 0 0 -5.0417 5.1153 0.4189 C 0 0 0 0 0 0 -4.9074 3.8501 -0.2008 C 0 0 0 0 0 0 -3.6655 3.1874 -0.2392 C 0 0 0 0 0 0 -2.5273 3.7816 0.3416 C 0 0 0 0 0 0 -2.6467 5.0399 0.9669 C 0 0 0 0 0 0 -3.8912 5.6996 1.0048 C 0 0 0 0 0 0 -1.2086 3.0899 0.2929 C 0 0 0 0 0 0 -1.1162 1.7925 0.3825 N 0 0 0 0 0 0 0.1089 1.2188 0.3171 N 0 0 0 0 0 0 1.2782 1.9633 0.1478 C 0 0 0 0 0 0 1.2070 3.2563 0.0434 N 0 0 0 0 0 0 -0.0229 3.8217 0.1094 N 0 0 0 0 0 0 2.7475 0.9158 0.1030 S 0 0 0 0 0 0 4.0250 2.1894 -0.1227 C 0 0 0 0 0 0 5.4462 1.6234 -0.2043 C 0 0 0 0 0 0 5.6382 0.4090 -0.1185 O 0 0 0 0 0 0 6.5582 2.6031 -0.3892 C 0 0 0 0 0 0 6.3276 3.9981 -0.4878 C 0 0 0 0 0 0 7.4045 4.8898 -0.6621 C 0 0 0 0 0 0 8.7218 4.4012 -0.7398 C 0 0 0 0 0 0 8.9631 3.0185 -0.6431 C 0 0 0 0 0 0 7.8875 2.1259 -0.4690 C 0 0 0 0 0 0 -7.1025 4.7128 2.2059 H 0 0 0 0 0 0 -8.4128 5.3784 1.2395 H 0 0 0 0 0 0 -7.5637 3.9450 0.6950 H 0 0 0 0 0 0 -5.7158 7.8727 0.6582 H 0 0 0 0 0 0 -7.3815 7.6392 1.1491 H 0 0 0 0 0 0 -6.0899 7.0840 2.1942 H 0 0 0 0 0 0 -7.0238 5.0989 -1.5514 H 0 0 0 0 0 0 -7.8675 6.5422 -1.0257 H 0 0 0 0 0 0 -6.1958 6.6483 -1.5623 H 0 0 0 0 0 0 -5.7619 3.3712 -0.6546 H 0 0 0 0 0 0 -3.5865 2.2215 -0.7178 H 0 0 0 0 0 0 -1.7903 5.5010 1.4363 H 0 0 0 0 0 0 -3.9346 6.6575 1.4986 H 0 0 0 0 0 0 0.1710 0.2152 0.3974 H 0 0 0 0 0 0 -0.0949 4.8191 -0.0135 H 0 0 0 0 0 0 3.8080 2.7407 -1.0372 H 0 0 0 0 0 0 3.9678 2.8901 0.7099 H 0 0 0 0 0 0 5.3314 4.4117 -0.4329 H 0 0 0 0 0 0 7.2204 5.9521 -0.7365 H 0 0 0 0 0 0 9.5470 5.0860 -0.8734 H 0 0 0 0 0 0 9.9737 2.6403 -0.7025 H 0 0 0 0 0 0 8.0893 1.0656 -0.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04333029 > 24.8843 > 5.83125e-05 > 1 > ZINC04333029-5403 $$$$ ZINC04333033 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 11.8482 11.2296 -0.7800 C 0 0 0 0 0 0 11.6794 9.9079 -1.5548 C 0 0 0 0 0 0 12.8562 8.9849 -1.1704 C 0 0 0 0 0 0 11.7770 10.1854 -3.0679 C 0 0 0 0 0 0 10.3046 9.2945 -1.2317 C 0 0 0 0 0 0 9.1299 10.0248 -1.5306 C 0 0 0 0 0 0 7.8548 9.4985 -1.2479 C 0 0 0 0 0 0 7.7290 8.2237 -0.6605 C 0 0 0 0 0 0 8.8908 7.4861 -0.3526 C 0 0 0 0 0 0 10.1651 8.0164 -0.6356 C 0 0 0 0 0 0 6.3817 7.6575 -0.3707 C 0 0 0 0 0 0 5.3934 8.4146 0.0163 N 0 0 0 0 0 0 4.1871 7.8452 0.2508 N 0 0 0 0 0 0 3.9579 6.4778 0.0850 C 0 0 0 0 0 0 4.9258 5.7075 -0.3122 N 0 0 0 0 0 0 6.1291 6.2859 -0.5450 N 0 0 0 0 0 0 2.2559 6.0231 0.4783 S 0 0 0 0 0 0 2.3352 4.2361 0.1554 C 0 0 0 0 0 0 1.0082 3.5106 0.3994 C 0 0 0 0 0 0 0.0164 4.1358 0.7777 O 0 0 0 0 0 0 0.9840 2.0359 0.1585 C 0 0 0 0 0 0 -0.2205 1.3246 0.3723 C 0 0 0 0 0 0 -0.2833 -0.0663 0.1561 C 0 0 0 0 0 0 0.8585 -0.7642 -0.2770 C 0 0 0 0 0 0 2.0627 -0.0695 -0.4935 C 0 0 0 0 0 0 2.1282 1.3220 -0.2779 C 0 0 0 0 0 0 0.7838 -2.4664 -0.5420 Cl 0 0 0 0 0 0 11.7633 11.0674 0.2953 H 0 0 0 0 0 0 12.8229 11.6810 -0.9675 H 0 0 0 0 0 0 11.0962 11.9683 -1.0570 H 0 0 0 0 0 0 12.8158 8.0357 -1.7059 H 0 0 0 0 0 0 13.8150 9.4448 -1.4124 H 0 0 0 0 0 0 12.8687 8.7719 -0.1008 H 0 0 0 0 0 0 11.0237 10.8969 -3.4056 H 0 0 0 0 0 0 12.7494 10.5999 -3.3357 H 0 0 0 0 0 0 11.6409 9.2696 -3.6443 H 0 0 0 0 0 0 9.1957 11.0036 -1.9814 H 0 0 0 0 0 0 6.9713 10.0745 -1.4846 H 0 0 0 0 0 0 8.8149 6.5168 0.1175 H 0 0 0 0 0 0 11.0245 7.4178 -0.3774 H 0 0 0 0 0 0 3.4317 8.4383 0.5595 H 0 0 0 0 0 0 6.8759 5.7070 -0.8947 H 0 0 0 0 0 0 3.1024 3.8016 0.7957 H 0 0 0 0 0 0 2.6401 4.0838 -0.8796 H 0 0 0 0 0 0 -1.1080 1.8458 0.7053 H 0 0 0 0 0 0 -1.2083 -0.5992 0.3225 H 0 0 0 0 0 0 2.9377 -0.6089 -0.8262 H 0 0 0 0 0 0 3.0710 1.8180 -0.4555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04333033 > 24.0598 > 9.81283e-05 > 1 > ZINC04333033-5404 $$$$ ZINC04333335 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 8.7218 -12.8826 -0.1664 C 0 0 0 0 0 0 9.4832 -11.7034 0.0484 O 0 0 0 0 0 0 8.8142 -10.5018 0.1229 C 0 0 0 0 0 0 9.5945 -9.3492 0.3321 C 0 0 0 0 0 0 8.9945 -8.0791 0.4212 C 0 0 0 0 0 0 7.5994 -7.9318 0.3035 C 0 0 0 0 0 0 6.8092 -9.0883 0.0927 C 0 0 0 0 0 0 7.4103 -10.3594 0.0035 C 0 0 0 0 0 0 7.0970 -6.6532 0.4039 O 0 0 0 0 0 0 5.6929 -6.4701 0.2824 C 0 0 0 0 0 0 5.4115 -4.9690 0.4248 C 0 0 1 0 0 0 6.0937 -4.4083 -0.2172 H 0 0 0 0 0 0 3.9638 -4.6097 0.0602 C 0 0 0 0 0 0 3.6963 -3.2362 0.4717 N 0 0 0 0 0 0 2.6968 -2.4508 0.0054 C 0 0 0 0 0 0 1.5953 -2.9116 -1.1650 S 0 0 0 0 0 0 2.7299 -1.2678 0.6725 N 0 0 0 0 0 0 1.9172 -0.1182 0.4798 C 0 0 0 0 0 0 1.3147 0.4711 1.6102 C 0 0 0 0 0 0 0.5470 1.6436 1.4743 C 0 0 0 0 0 0 0.3913 2.2491 0.2134 C 0 0 0 0 0 0 0.9969 1.6626 -0.9285 C 0 0 0 0 0 0 1.7717 0.4956 -0.7856 C 0 0 0 0 0 0 0.8539 2.2208 -2.1786 O 0 0 0 0 0 0 -0.2207 3.1468 -2.2859 C 0 0 0 0 0 0 -0.1733 4.1209 -1.0985 C 0 0 0 0 0 0 -0.3531 3.4027 0.1173 O 0 0 0 0 0 0 5.6394 -4.6002 1.7744 O 0 0 0 0 0 0 8.1852 -12.8434 -1.1153 H 0 0 0 0 0 0 9.3918 -13.7416 -0.2024 H 0 0 0 0 0 0 8.0122 -13.0522 0.6446 H 0 0 0 0 0 0 10.6666 -9.4425 0.4245 H 0 0 0 0 0 0 9.6130 -7.2084 0.5809 H 0 0 0 0 0 0 5.7362 -9.0317 -0.0048 H 0 0 0 0 0 0 6.7692 -11.2122 -0.1576 H 0 0 0 0 0 0 5.1475 -7.0387 1.0381 H 0 0 0 0 0 0 5.3664 -6.8108 -0.7019 H 0 0 0 0 0 0 3.2609 -5.2690 0.5712 H 0 0 0 0 0 0 3.8155 -4.7428 -1.0126 H 0 0 0 0 0 0 4.3123 -2.9140 1.2055 H 0 0 0 0 0 0 3.3428 -1.2192 1.4696 H 0 0 0 0 0 0 1.4272 0.0233 2.5866 H 0 0 0 0 0 0 0.0808 2.0879 2.3409 H 0 0 0 0 0 0 2.2426 0.0679 -1.6585 H 0 0 0 0 0 0 -0.1277 3.6884 -3.2272 H 0 0 0 0 0 0 -1.1710 2.6115 -2.3124 H 0 0 0 0 0 0 0.7768 4.6566 -1.0748 H 0 0 0 0 0 0 -0.9630 4.8670 -1.1875 H 0 0 0 0 0 0 6.4715 -4.9828 2.0240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04333335 > 11_R_28_10_13_12 > 6.88087 > 0.000107356 > 1 > 11_R_28_10_13_12 > 11_R_28_10_13_12 > ZINC04333335-5405 $$$$ ZINC04333604 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.4972 -0.4118 -1.4431 C 0 0 0 0 0 0 -2.4709 -0.3576 0.0103 N 0 0 0 0 0 0 -3.1574 -1.0991 0.9097 C 0 0 0 0 0 0 -2.9030 -0.7403 2.1727 N 0 0 0 0 0 0 -1.9803 0.2758 2.1036 N 0 0 0 0 0 0 -1.7540 0.4611 0.8043 C 0 0 0 0 0 0 -0.6370 1.6604 0.1489 S 0 0 0 0 0 0 0.1660 2.1860 1.7045 C 0 0 0 0 0 0 1.2739 3.2237 1.5272 C 0 0 0 0 0 0 2.0481 3.4674 2.4494 O 0 0 0 0 0 0 1.3667 3.8393 0.3442 N 0 0 0 0 0 0 2.4355 4.7211 0.0952 N 0 0 0 0 0 0 2.4939 5.6903 -0.8434 C 0 0 0 0 0 0 3.9046 6.5069 -1.1506 S 0 0 0 0 0 0 1.2973 5.8844 -1.4537 N 0 0 0 0 0 0 1.0594 6.8622 -2.5088 C 0 0 0 0 0 0 -0.3454 6.7168 -3.0503 C 0 0 0 0 0 0 -1.2812 7.6750 -2.9815 C 0 0 0 0 0 0 -4.0927 -2.1738 0.5848 C 0 0 0 0 0 0 -5.3678 -2.1991 1.1897 C 0 0 0 0 0 0 -6.2816 -3.2260 0.8813 C 0 0 0 0 0 0 -5.9231 -4.2364 -0.0318 C 0 0 0 0 0 0 -4.6495 -4.2223 -0.6327 C 0 0 0 0 0 0 -3.7360 -3.1950 -0.3237 C 0 0 0 0 0 0 -1.6870 -1.0472 -1.8007 H 0 0 0 0 0 0 -3.4502 -0.8100 -1.7918 H 0 0 0 0 0 0 -2.3780 0.5879 -1.8609 H 0 0 0 0 0 0 -0.5840 2.6021 2.3780 H 0 0 0 0 0 0 0.5911 1.3127 2.2010 H 0 0 0 0 0 0 0.8521 3.5752 -0.4829 H 0 0 0 0 0 0 3.2137 4.5293 0.7173 H 0 0 0 0 0 0 0.4936 5.4094 -1.0786 H 0 0 0 0 0 0 1.2112 7.8699 -2.1176 H 0 0 0 0 0 0 1.7695 6.7183 -3.3251 H 0 0 0 0 0 0 -0.5846 5.7760 -3.5260 H 0 0 0 0 0 0 -1.0747 8.6289 -2.5171 H 0 0 0 0 0 0 -2.2694 7.5209 -3.3901 H 0 0 0 0 0 0 -5.6422 -1.4276 1.8958 H 0 0 0 0 0 0 -7.2557 -3.2401 1.3489 H 0 0 0 0 0 0 -6.6230 -5.0261 -0.2657 H 0 0 0 0 0 0 -4.3719 -5.0033 -1.3261 H 0 0 0 0 0 0 -2.7564 -3.1982 -0.7786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC04333604 > -30.659 > 0.000154951 > 1 > ZINC04333604-5406 $$$$ ZINC04345241 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.9895 2.4796 -2.2996 C 0 0 0 0 0 0 -4.5776 3.3054 -1.1151 C 0 0 0 0 0 0 -3.2655 3.4816 -0.5762 C 0 0 0 0 0 0 -3.5161 4.3268 0.4739 C 0 0 0 0 0 0 -4.8662 4.6011 0.5537 N 0 0 0 0 0 0 -5.5101 3.9790 -0.4542 N 0 0 0 0 0 0 -5.5760 5.4069 1.4756 C 0 0 0 0 0 0 -5.2736 5.3547 2.8550 C 0 0 0 0 0 0 -5.9761 6.1687 3.7654 C 0 0 0 0 0 0 -6.9867 7.0340 3.3033 C 0 0 0 0 0 0 -7.3012 7.0798 1.9314 C 0 0 0 0 0 0 -6.6001 6.2657 1.0202 C 0 0 0 0 0 0 -2.6152 4.8780 1.3345 O 0 0 0 0 0 0 -2.0595 2.8738 -1.0917 C 0 0 0 0 0 0 -0.7968 2.9403 -0.6221 C 0 0 0 0 0 0 0.3498 2.2912 -1.2106 C 0 0 0 0 0 0 0.3772 1.5976 -2.2278 O 0 0 0 0 0 0 1.3789 2.6289 -0.4020 N 0 0 0 0 0 0 0.9678 3.4221 0.6078 C 0 0 0 0 0 0 1.6648 3.9036 1.4974 O 0 0 0 0 0 0 -0.3391 3.6080 0.4768 N 0 0 0 0 0 0 2.7968 2.2324 -0.4981 C 0 0 0 0 0 0 3.1877 1.2709 -1.6133 C 0 0 0 0 0 0 3.6571 1.7718 -2.8465 C 0 0 0 0 0 0 4.0046 0.8831 -3.8831 C 0 0 0 0 0 0 3.8835 -0.5061 -3.6910 C 0 0 0 0 0 0 3.4158 -1.0092 -2.4629 C 0 0 0 0 0 0 3.0674 -0.1240 -1.4257 C 0 0 0 0 0 0 2.6126 -0.6150 -0.2477 F 0 0 0 0 0 0 4.2195 -1.3577 -4.6884 F 0 0 0 0 0 0 -4.7106 1.4351 -2.1622 H 0 0 0 0 0 0 -6.0678 2.5142 -2.4592 H 0 0 0 0 0 0 -4.5096 2.8377 -3.2101 H 0 0 0 0 0 0 -4.5198 4.6752 3.2263 H 0 0 0 0 0 0 -5.7474 6.1227 4.8207 H 0 0 0 0 0 0 -7.5285 7.6554 4.0024 H 0 0 0 0 0 0 -8.0831 7.7357 1.5765 H 0 0 0 0 0 0 -6.8459 6.2984 -0.0319 H 0 0 0 0 0 0 -3.0803 5.5520 1.8109 H 0 0 0 0 0 0 -2.1764 2.2758 -1.9856 H 0 0 0 0 0 0 -0.9494 4.1646 1.0665 H 0 0 0 0 0 0 3.4002 3.1363 -0.5945 H 0 0 0 0 0 0 3.0952 1.7838 0.4516 H 0 0 0 0 0 0 3.7433 2.8367 -3.0049 H 0 0 0 0 0 0 4.3603 1.2627 -4.8296 H 0 0 0 0 0 0 3.3206 -2.0741 -2.3173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC04345241 > -1.78548 > 0.000102867 > 1 > ZINC04345241-5407 $$$$ ZINC04346969 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.6799 4.0169 -3.6766 C 0 0 0 0 0 0 5.4685 4.0815 -4.5537 C 0 0 0 0 0 0 4.4134 3.2011 -4.5789 C 0 0 0 0 0 0 3.2108 3.6850 -5.7475 S 0 0 0 0 0 0 4.2070 5.0771 -6.1763 C 0 0 0 0 0 0 5.3372 5.1319 -5.4639 N 0 0 0 0 0 0 3.8026 6.0453 -7.2008 C 0 0 0 0 0 0 2.6100 5.8846 -7.9426 C 0 0 0 0 0 0 2.2398 6.8270 -8.9228 C 0 0 0 0 0 0 3.0582 7.9536 -9.1820 C 0 0 0 0 0 0 4.2455 8.1110 -8.4420 C 0 0 0 0 0 0 4.6160 7.1695 -7.4627 C 0 0 0 0 0 0 2.7738 8.9219 -10.1194 O 0 0 0 0 0 0 1.5846 8.7868 -10.8833 C 0 0 0 0 0 0 4.2158 1.9804 -3.7432 C 0 0 0 0 0 0 3.3484 2.2511 -2.5089 C 0 0 0 0 0 0 3.1787 1.0294 -1.7234 N 0 0 1 0 0 0 2.7059 1.1561 -0.0825 S 0 0 0 0 0 0 3.5497 2.1765 0.5544 O 0 0 0 0 0 0 2.6141 -0.2135 0.4407 O 0 0 0 0 0 0 1.0429 1.7885 -0.1600 C 0 0 0 0 0 0 -0.1117 1.0526 -0.1123 C 0 0 0 0 0 0 -1.2869 1.8593 -0.1958 C 0 0 0 0 0 0 -1.0064 3.1982 -0.3009 C 0 0 0 0 0 0 0.7143 3.4966 -0.2909 S 0 0 0 0 0 0 7.3248 3.1853 -3.9597 H 0 0 0 0 0 0 7.2724 4.9299 -3.7426 H 0 0 0 0 0 0 6.4029 3.8825 -2.6308 H 0 0 0 0 0 0 1.9627 5.0379 -7.7734 H 0 0 0 0 0 0 1.3209 6.6615 -9.4634 H 0 0 0 0 0 0 4.8798 8.9652 -8.6290 H 0 0 0 0 0 0 5.5328 7.3147 -6.9095 H 0 0 0 0 0 0 1.5928 7.8703 -11.4748 H 0 0 0 0 0 0 0.6986 8.7998 -10.2472 H 0 0 0 0 0 0 1.5051 9.6247 -11.5758 H 0 0 0 0 0 0 5.1850 1.5884 -3.4317 H 0 0 0 0 0 0 3.7601 1.2000 -4.3538 H 0 0 0 0 0 0 2.3685 2.6333 -2.7978 H 0 0 0 0 0 0 3.8196 3.0166 -1.8896 H 0 0 0 0 0 0 2.6499 0.2949 -2.1878 H 0 0 0 0 0 0 -0.1404 -0.0234 -0.0163 H 0 0 0 0 0 0 -2.2807 1.4344 -0.1707 H 0 0 0 0 0 0 -1.6972 4.0272 -0.3719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC04346969 > -11.2973 > 0.000116722 > 1 > 17_S_18_16_40 > 17_S_18_16_40 > ZINC04346969-5408 $$$$ ZINC04348726 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.6325 5.0734 1.3391 C 0 0 0 0 0 0 -7.1337 4.3871 0.0594 C 0 0 0 0 0 0 -7.6458 5.0944 -1.2036 C 0 0 0 0 0 0 -5.6162 4.2604 0.0504 C 0 0 0 0 0 0 -4.7979 5.4108 0.0555 C 0 0 0 0 0 0 -3.3949 5.2873 0.0471 C 0 0 0 0 0 0 -2.7715 4.0232 0.0335 C 0 0 0 0 0 0 -3.6124 2.8719 0.0286 C 0 0 0 0 0 0 -5.0150 2.9848 0.0369 C 0 0 0 0 0 0 -2.6205 1.4159 0.0116 S 0 0 0 0 0 0 -1.1872 2.4484 0.0123 C 0 0 0 0 0 0 -1.4049 3.7694 0.0243 N 0 0 0 0 0 0 0.1046 1.8633 0.0008 N 0 0 0 0 0 0 1.3147 2.4473 -0.0033 C 0 0 0 0 0 0 1.5229 3.6597 0.0019 O 0 0 0 0 0 0 2.5007 1.4862 -0.0159 C 0 0 0 0 0 0 3.8489 2.2175 -0.0240 C 0 0 0 0 0 0 5.1973 1.0026 -0.0399 S 0 0 0 0 0 0 5.1232 0.2637 1.2286 O 0 0 0 0 0 0 5.1025 0.2739 -1.3128 O 0 0 0 0 0 0 6.6896 1.9906 -0.0481 C 0 0 0 0 0 0 7.2438 2.4049 -1.2750 C 0 0 0 0 0 0 8.3958 3.2174 -1.2798 C 0 0 0 0 0 0 8.9806 3.6170 -0.0604 C 0 0 0 0 0 0 8.4159 3.2078 1.1652 C 0 0 0 0 0 0 7.2639 2.3952 1.1729 C 0 0 0 0 0 0 -8.7219 5.1080 1.3672 H 0 0 0 0 0 0 -7.2985 4.5339 2.2261 H 0 0 0 0 0 0 -7.2684 6.0978 1.4182 H 0 0 0 0 0 0 -7.5535 3.3800 0.0532 H 0 0 0 0 0 0 -7.3211 4.5698 -2.1028 H 0 0 0 0 0 0 -8.7354 5.1294 -1.2196 H 0 0 0 0 0 0 -7.2826 6.1201 -1.2694 H 0 0 0 0 0 0 -5.2444 6.3949 0.0658 H 0 0 0 0 0 0 -2.7708 6.1675 0.0510 H 0 0 0 0 0 0 -5.6185 2.0897 0.0328 H 0 0 0 0 0 0 0.1105 0.8566 -0.0053 H 0 0 0 0 0 0 2.4426 0.8375 0.8591 H 0 0 0 0 0 0 2.4289 0.8435 -0.8944 H 0 0 0 0 0 0 3.9481 2.8527 -0.9029 H 0 0 0 0 0 0 3.9624 2.8457 0.8582 H 0 0 0 0 0 0 6.7850 2.0916 -2.2021 H 0 0 0 0 0 0 8.8302 3.5334 -2.2177 H 0 0 0 0 0 0 9.8645 4.2394 -0.0652 H 0 0 0 0 0 0 8.8656 3.5163 2.0983 H 0 0 0 0 0 0 6.8203 2.0746 2.1048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04348726 > -48.9965 > 0.000104044 > 1 > ZINC04348726-5409 $$$$ ZINC04355754 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.6686 3.2985 1.0321 C 0 0 0 0 0 0 3.6272 3.2156 -0.0754 C 0 0 0 0 0 0 3.8162 3.8288 -1.1223 O 0 0 0 0 0 0 2.5452 2.4659 0.1958 N 0 0 0 0 0 0 1.4101 2.1865 -0.6155 C 0 0 0 0 0 0 1.3763 2.3772 -2.0172 C 0 0 0 0 0 0 0.2147 2.0625 -2.7462 C 0 0 0 0 0 0 -0.9169 1.5455 -2.0893 C 0 0 0 0 0 0 -0.8957 1.3282 -0.6963 C 0 0 0 0 0 0 0.2727 1.6589 0.0331 C 0 0 0 0 0 0 -2.0794 0.8098 -0.1024 N 0 0 0 0 0 0 -2.2690 0.2504 1.1057 C 0 0 0 0 0 0 -1.3852 0.0874 1.9436 O 0 0 0 0 0 0 -3.6903 -0.2126 1.4291 C 0 0 0 0 0 0 -4.8684 -0.1165 0.0358 S 0 0 0 0 0 0 -6.4069 -0.7037 0.6626 C 0 0 0 0 0 0 -7.5360 -0.8011 -0.1685 C 0 0 0 0 0 0 -8.7236 -1.2788 0.4183 C 0 0 0 0 0 0 -8.6983 -1.6242 1.7895 C 0 0 0 0 0 0 -7.5607 -1.4967 2.5215 N 0 0 0 0 0 0 -6.4283 -1.0430 1.9699 N 0 0 0 0 0 0 -9.8882 -2.1384 2.5043 C 0 0 0 0 0 0 -10.8679 -2.9073 1.8346 C 0 0 0 0 0 0 -12.0079 -3.3886 2.5091 C 0 0 0 0 0 0 -12.1987 -3.1084 3.8833 C 0 0 0 0 0 0 -11.2272 -2.3439 4.5551 C 0 0 0 0 0 0 -10.0892 -1.8664 3.8771 C 0 0 0 0 0 0 -13.2800 -3.5352 4.6219 O 0 0 0 0 0 0 -14.2654 -4.3253 3.9734 C 0 0 0 0 0 0 4.2427 3.7562 1.9248 H 0 0 0 0 0 0 5.0397 2.3054 1.2853 H 0 0 0 0 0 0 5.5159 3.9054 0.7110 H 0 0 0 0 0 0 2.5139 2.0766 1.1246 H 0 0 0 0 0 0 2.2298 2.7594 -2.5572 H 0 0 0 0 0 0 0.1963 2.2171 -3.8151 H 0 0 0 0 0 0 -1.7972 1.3097 -2.6696 H 0 0 0 0 0 0 0.3076 1.5238 1.1029 H 0 0 0 0 0 0 -2.9082 0.8073 -0.6797 H 0 0 0 0 0 0 -3.6449 -1.2429 1.7836 H 0 0 0 0 0 0 -4.0667 0.3898 2.2564 H 0 0 0 0 0 0 -7.4909 -0.5183 -1.2088 H 0 0 0 0 0 0 -9.6269 -1.3654 -0.1649 H 0 0 0 0 0 0 -10.7455 -3.1483 0.7895 H 0 0 0 0 0 0 -12.7208 -3.9738 1.9490 H 0 0 0 0 0 0 -11.3566 -2.1224 5.6046 H 0 0 0 0 0 0 -9.3612 -1.2815 4.4212 H 0 0 0 0 0 0 -15.0445 -4.5872 4.6892 H 0 0 0 0 0 0 -14.7390 -3.7800 3.1559 H 0 0 0 0 0 0 -13.8427 -5.2557 3.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04355754 > 9.99149 > 4.86144e-05 > 1 > ZINC04355754-5410 $$$$ ZINC04357698 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.9339 12.1971 -0.1138 C 0 0 0 0 0 0 0.9436 10.6845 -0.2565 C 0 0 0 0 0 0 -0.2156 9.8808 -0.1416 C 0 0 0 0 0 0 -0.0070 8.4948 -0.3415 C 0 0 0 0 0 0 1.2191 7.9973 -0.6076 N 0 0 0 0 0 0 2.2220 8.8494 -0.6909 C 0 0 0 0 0 0 2.1545 10.1601 -0.5305 N 0 0 0 0 0 0 3.4381 8.2730 -0.9595 N 0 0 0 0 0 0 4.7123 8.7141 -1.0127 C 0 0 0 0 0 0 5.0468 9.9726 -1.5629 C 0 0 0 0 0 0 6.3897 10.3936 -1.6205 C 0 0 0 0 0 0 7.4124 9.5570 -1.1345 C 0 0 0 0 0 0 7.0896 8.2984 -0.5940 C 0 0 0 0 0 0 5.7461 7.8779 -0.5372 C 0 0 0 0 0 0 8.3406 7.2684 -0.0027 Cl 0 0 0 0 0 0 -1.0135 7.5933 -0.2715 N 0 0 0 0 0 0 -1.1397 6.2656 -0.4587 C 0 0 0 0 0 0 -0.2023 5.3497 0.0633 C 0 0 0 0 0 0 -0.3745 3.9662 -0.1299 C 0 0 0 0 0 0 -1.4927 3.4733 -0.8347 C 0 0 0 0 0 0 -2.4317 4.3943 -1.3582 C 0 0 0 0 0 0 -2.2577 5.7778 -1.1639 C 0 0 0 0 0 0 -1.5867 2.0641 -1.0020 N 0 0 0 0 0 0 -2.6460 1.3147 -1.3532 C 0 0 0 0 0 0 -3.7715 1.7482 -1.5817 O 0 0 0 0 0 0 -2.3947 -0.1840 -1.4459 C 0 0 0 0 0 0 -1.5392 10.4566 0.1707 N 0 3 0 0 0 0 -1.6010 11.3720 0.9834 O 0 0 0 0 0 0 -2.5216 9.9829 -0.3917 O 0 5 0 0 0 0 0.8106 12.4779 0.9322 H 0 0 0 0 0 0 1.8683 12.6331 -0.4690 H 0 0 0 0 0 0 0.1217 12.6373 -0.6922 H 0 0 0 0 0 0 3.3422 7.2715 -0.9630 H 0 0 0 0 0 0 4.2755 10.6252 -1.9465 H 0 0 0 0 0 0 6.6333 11.3590 -2.0392 H 0 0 0 0 0 0 8.4433 9.8773 -1.1772 H 0 0 0 0 0 0 5.5212 6.9090 -0.1167 H 0 0 0 0 0 0 -1.9095 8.0654 -0.2935 H 0 0 0 0 0 0 0.6557 5.7039 0.6155 H 0 0 0 0 0 0 0.3612 3.2897 0.2784 H 0 0 0 0 0 0 -3.2931 4.0663 -1.9197 H 0 0 0 0 0 0 -2.9919 6.4567 -1.5727 H 0 0 0 0 0 0 -0.7498 1.5469 -0.7882 H 0 0 0 0 0 0 -3.3013 -0.7009 -1.7624 H 0 0 0 0 0 0 -1.6117 -0.3983 -2.1732 H 0 0 0 0 0 0 -2.0981 -0.5838 -0.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04357698 > -87.611 > 0.000106912 > 1 > ZINC04357698-5411 $$$$ ZINC04357793 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -13.0103 4.0136 4.7313 C 0 0 0 0 0 0 -11.9763 4.1662 3.6242 C 0 0 0 0 0 0 -10.7838 4.0692 3.9008 O 0 0 0 0 0 0 -12.4660 4.4161 2.3974 N 0 0 0 0 0 0 -11.7722 4.6057 1.1692 C 0 0 0 0 0 0 -12.4880 5.2021 0.1104 C 0 0 0 0 0 0 -11.8716 5.4122 -1.1367 C 0 0 0 0 0 0 -10.5366 5.0194 -1.3437 C 0 0 0 0 0 0 -9.8083 4.3999 -0.3008 C 0 0 0 0 0 0 -10.4324 4.2011 0.9495 C 0 0 0 0 0 0 -8.4548 3.9819 -0.4204 N 0 0 0 0 0 0 -7.6979 3.7911 -1.5151 C 0 0 0 0 0 0 -8.0874 3.9549 -2.6688 O 0 0 0 0 0 0 -6.2592 3.3289 -1.2786 C 0 0 0 0 0 0 -5.8526 2.9352 0.4583 S 0 0 0 0 0 0 -4.1621 2.4402 0.4627 C 0 0 0 0 0 0 -3.5277 2.0514 1.6550 C 0 0 0 0 0 0 -2.1746 1.6716 1.5674 C 0 0 0 0 0 0 -1.5576 1.7092 0.2951 C 0 0 0 0 0 0 -2.2442 2.0986 -0.8104 N 0 0 0 0 0 0 -3.5307 2.4605 -0.7318 N 0 0 0 0 0 0 -0.1578 1.3401 0.0654 C 0 0 0 0 0 0 0.5423 1.3371 -1.1167 C 0 0 0 0 0 0 1.8977 0.9169 -0.9705 C 0 0 0 0 0 0 2.2197 0.6026 0.3238 C 0 0 0 0 0 0 0.8588 0.8178 1.3913 S 0 0 0 0 0 0 -13.6992 3.2001 4.5044 H 0 0 0 0 0 0 -12.5201 3.7879 5.6789 H 0 0 0 0 0 0 -13.5782 4.9356 4.8552 H 0 0 0 0 0 0 -13.4657 4.5269 2.3501 H 0 0 0 0 0 0 -13.5136 5.5138 0.2450 H 0 0 0 0 0 0 -12.4216 5.8794 -1.9405 H 0 0 0 0 0 0 -10.0926 5.2079 -2.3097 H 0 0 0 0 0 0 -9.8680 3.7209 1.7340 H 0 0 0 0 0 0 -7.9836 3.7437 0.4414 H 0 0 0 0 0 0 -5.5859 4.1094 -1.6338 H 0 0 0 0 0 0 -6.0746 2.4476 -1.8938 H 0 0 0 0 0 0 -4.0585 2.0458 2.5944 H 0 0 0 0 0 0 -1.6384 1.3641 2.4512 H 0 0 0 0 0 0 0.1248 1.6216 -2.0724 H 0 0 0 0 0 0 2.5763 0.8620 -1.8101 H 0 0 0 0 0 0 3.1669 0.2596 0.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC04357793 > 5.01412 > 7.99011e-05 > 1 > ZINC04357793-5412 $$$$ ZINC04361071 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.4093 -0.7210 -2.7070 C 0 0 0 0 0 0 -1.3140 -1.1902 -1.5533 C 0 0 0 0 0 0 -0.9359 -0.5324 -0.2312 C 0 0 0 0 0 0 -0.9759 0.6843 -0.0289 O 0 0 0 0 0 0 -0.5431 -1.4829 0.6235 N 0 0 0 0 0 0 -0.5812 -2.6947 0.0551 C 0 0 0 0 0 0 -0.2746 -3.7594 0.5797 O 0 0 0 0 0 0 -1.0284 -2.5660 -1.1970 N 0 0 0 0 0 0 -0.0829 -1.2499 1.9951 C 0 0 0 0 0 0 1.3526 -0.7347 1.9938 C 0 0 0 0 0 0 2.2949 -1.4223 2.3745 O 0 0 0 0 0 0 1.4244 0.5096 1.5228 O 0 0 0 0 0 0 2.6649 1.1878 1.3676 C 0 0 1 0 0 0 3.2832 1.0399 2.2559 H 0 0 0 0 0 0 3.4171 0.7193 0.1225 C 0 0 0 0 0 0 2.7738 0.6732 -1.1360 C 0 0 0 0 0 0 3.4733 0.2375 -2.2781 C 0 0 0 0 0 0 4.8200 -0.1582 -2.1695 C 0 0 0 0 0 0 5.4669 -0.1155 -0.9197 C 0 0 0 0 0 0 4.7682 0.3229 0.2220 C 0 0 0 0 0 0 2.3639 2.6930 1.2589 C 0 0 0 0 0 0 3.2192 3.5095 1.5973 O 0 0 0 0 0 0 1.1403 3.0148 0.7924 N 0 0 0 0 0 0 0.5534 4.2824 0.5404 C 0 0 0 0 0 0 -0.8318 4.2999 0.2695 C 0 0 0 0 0 0 -1.4915 5.5137 -0.0040 C 0 0 0 0 0 0 -0.7699 6.7208 -0.0146 C 0 0 0 0 0 0 0.6121 6.7134 0.2456 C 0 0 0 0 0 0 1.2754 5.5011 0.5196 C 0 0 0 0 0 0 -1.4045 7.8863 -0.2790 F 0 0 0 0 0 0 -2.8071 -0.9958 -1.8751 C 0 0 0 0 0 0 -0.6285 -1.2613 -3.6282 H 0 0 0 0 0 0 -0.5483 0.3424 -2.9087 H 0 0 0 0 0 0 0.6461 -0.8765 -2.4804 H 0 0 0 0 0 0 -1.1387 -3.3509 -1.8193 H 0 0 0 0 0 0 -0.1331 -2.1692 2.5802 H 0 0 0 0 0 0 -0.7284 -0.5201 2.4839 H 0 0 0 0 0 0 1.7423 0.9801 -1.2284 H 0 0 0 0 0 0 2.9795 0.2097 -3.2386 H 0 0 0 0 0 0 5.3588 -0.4924 -3.0447 H 0 0 0 0 0 0 6.5007 -0.4186 -0.8353 H 0 0 0 0 0 0 5.2728 0.3507 1.1775 H 0 0 0 0 0 0 0.5417 2.2110 0.6393 H 0 0 0 0 0 0 -1.4017 3.3814 0.2718 H 0 0 0 0 0 0 -2.5519 5.5233 -0.2068 H 0 0 0 0 0 0 1.1643 7.6412 0.2325 H 0 0 0 0 0 0 2.3382 5.5358 0.7042 H 0 0 0 0 0 0 -3.4436 -1.2717 -1.0327 H 0 0 0 0 0 0 -3.0222 0.0466 -2.1155 H 0 0 0 0 0 0 -3.1120 -1.5993 -2.7303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04361071 > 13_S_12_21_15_14 > -29.2428 > 0.00011524 > 1 > 13_S_12_21_15_14 > 13_S_12_21_15_14 > ZINC04361071-5413 $$$$ ZINC04361695 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7658 6.1910 -6.3960 C 0 0 0 0 0 0 -3.2593 6.2889 -5.0733 O 0 0 0 0 0 0 -3.7176 7.3163 -4.2712 C 0 0 0 0 0 0 -4.6693 8.2793 -4.6913 C 0 0 0 0 0 0 -5.0830 9.3032 -3.8187 C 0 0 0 0 0 0 -4.5478 9.3809 -2.5210 C 0 0 0 0 0 0 -3.6032 8.4311 -2.0916 C 0 0 0 0 0 0 -3.1937 7.3903 -2.9595 C 0 0 0 0 0 0 -2.2378 6.3994 -2.6121 N 0 0 0 0 0 0 -1.7814 6.0144 -1.4129 C 0 0 0 0 0 0 -2.1301 6.5175 -0.3445 O 0 0 0 0 0 0 -0.8996 4.9697 -1.5634 N 0 0 0 0 0 0 -0.2006 4.3363 -0.2259 S 0 0 0 0 0 0 0.9689 3.2025 -1.1196 C 0 0 0 0 0 0 1.3223 2.0450 -0.1733 C 0 0 0 0 0 0 0.1381 1.2184 0.1079 N 0 0 0 0 0 0 -0.8717 1.9209 0.9172 C 0 0 0 0 0 0 -1.5169 3.0734 0.1302 C 0 0 0 0 0 0 0.0558 -0.0686 -0.3185 C 0 0 0 0 0 0 0.9988 -0.6606 -0.8411 O 0 0 0 0 0 0 -1.2398 -0.8128 -0.1428 C 0 0 0 0 0 0 -2.4363 -0.3476 -0.7360 C 0 0 0 0 0 0 -3.6356 -1.0712 -0.5811 C 0 0 0 0 0 0 -3.6445 -2.2732 0.1518 C 0 0 0 0 0 0 -2.4517 -2.7565 0.7221 C 0 0 0 0 0 0 -1.2521 -2.0331 0.5677 C 0 0 0 0 0 0 -5.1128 -3.1572 0.3413 Cl 0 0 0 0 0 0 -4.8451 6.0328 -6.3990 H 0 0 0 0 0 0 -3.5276 7.0802 -6.9813 H 0 0 0 0 0 0 -3.3071 5.3370 -6.8942 H 0 0 0 0 0 0 -5.0976 8.2567 -5.6810 H 0 0 0 0 0 0 -5.8078 10.0337 -4.1480 H 0 0 0 0 0 0 -4.8574 10.1718 -1.8533 H 0 0 0 0 0 0 -3.2005 8.5312 -1.0961 H 0 0 0 0 0 0 -1.9141 5.8523 -3.3960 H 0 0 0 0 0 0 1.8635 3.7621 -1.3945 H 0 0 0 0 0 0 0.5211 2.8278 -2.0413 H 0 0 0 0 0 0 1.7277 2.4338 0.7616 H 0 0 0 0 0 0 2.1346 1.4674 -0.6177 H 0 0 0 0 0 0 -1.6467 1.2557 1.2966 H 0 0 0 0 0 0 -0.3920 2.3174 1.8132 H 0 0 0 0 0 0 -2.3074 3.5442 0.7160 H 0 0 0 0 0 0 -1.9660 2.7193 -0.7975 H 0 0 0 0 0 0 -2.4369 0.5585 -1.3230 H 0 0 0 0 0 0 -4.5492 -0.7115 -1.0316 H 0 0 0 0 0 0 -2.4572 -3.6861 1.2724 H 0 0 0 0 0 0 -0.3357 -2.4158 0.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC04361695 > 20.5594 > 7.12445e-05 > 1 > ZINC04361695-5414 $$$$ ZINC04362964 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1051 2.0990 0.7339 C 0 0 0 0 0 0 -0.9328 1.2742 0.5299 C 0 0 0 0 0 0 -2.3466 1.7396 0.2213 C 0 0 0 0 0 0 -2.8179 1.2448 -1.0919 N 0 0 0 0 0 0 -2.6483 2.0602 -2.1770 C 0 0 0 0 0 0 -2.1244 3.1767 -2.1717 O 0 0 0 0 0 0 -3.1711 1.4995 -3.4161 C 0 0 0 0 0 0 -3.7565 0.2857 -3.4866 C 0 0 0 0 0 0 -4.1494 0.0603 -4.8452 C 0 0 0 0 0 0 -4.7867 -0.9800 -5.5572 C 0 0 0 0 0 0 -5.0280 -0.8685 -6.9427 C 0 0 0 0 0 0 -4.6349 0.2888 -7.6441 C 0 0 0 0 0 0 -3.9969 1.3428 -6.9624 C 0 0 0 0 0 0 -3.7578 1.2284 -5.5817 C 0 0 0 0 0 0 -3.1616 2.0850 -4.6650 N 0 0 0 0 0 0 -2.7637 2.9991 -4.8233 H 0 0 0 0 0 0 -3.8929 -0.5247 -2.3553 N 0 0 0 0 0 0 -3.4328 -0.0581 -1.2222 C 0 0 0 0 0 0 -3.5085 -1.0155 0.3367 S 0 0 0 0 0 0 -4.2651 -2.5689 -0.2406 C 0 0 0 0 0 0 -4.4726 -3.6116 0.8560 C 0 0 0 0 0 0 -4.3938 -4.8001 0.5582 O 0 0 0 0 0 0 -4.7425 -3.1397 2.0860 N 0 0 0 0 0 0 -4.9912 -3.8439 3.2871 C 0 0 0 0 0 0 -5.0997 -5.1714 3.3851 N 0 0 0 0 0 0 -5.3532 -5.5898 4.6925 C 0 0 0 0 0 0 -5.4421 -4.5527 5.5873 C 0 0 0 0 0 0 -5.2081 -3.0062 4.8169 S 0 0 0 0 0 0 -0.0105 3.1725 0.6811 H 0 0 0 0 0 0 1.0899 1.7127 0.9537 H 0 0 0 0 0 0 -0.7714 0.2070 0.5904 H 0 0 0 0 0 0 -3.0146 1.4680 1.0373 H 0 0 0 0 0 0 -2.3650 2.8312 0.2505 H 0 0 0 0 0 0 -5.0875 -1.8679 -5.0223 H 0 0 0 0 0 0 -5.5167 -1.6762 -7.4699 H 0 0 0 0 0 0 -4.8231 0.3661 -8.7060 H 0 0 0 0 0 0 -3.6943 2.2296 -7.4978 H 0 0 0 0 0 0 -5.2307 -2.3550 -0.6997 H 0 0 0 0 0 0 -3.6333 -3.0007 -1.0182 H 0 0 0 0 0 0 -4.7414 -2.1369 2.1723 H 0 0 0 0 0 0 -5.4569 -6.6468 4.8938 H 0 0 0 0 0 0 -5.6307 -4.6078 6.6486 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC04362964 > -9.7538 > 0.000129716 > 1 > ZINC04362964-5415 $$$$ ZINC04362967 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.4596 -4.8554 5.9323 C 0 0 0 0 0 0 -5.9346 -5.2441 4.5872 C 0 0 0 0 0 0 -5.6351 -6.5103 4.1473 C 0 0 0 0 0 0 -5.0472 -6.5139 2.5055 S 0 0 0 0 0 0 -5.2362 -4.7613 2.4850 C 0 0 0 0 0 0 -5.7023 -4.2547 3.6273 N 0 0 0 0 0 0 -4.9584 -3.8716 1.4294 N 0 0 0 0 0 0 -4.4745 -4.1548 0.2105 C 0 0 0 0 0 0 -4.2076 -5.2867 -0.1847 O 0 0 0 0 0 0 -4.2744 -2.9734 -0.7354 C 0 0 0 0 0 0 -3.6371 -1.4764 0.0809 S 0 0 0 0 0 0 -3.5435 -0.3160 -1.3317 C 0 0 0 0 0 0 -3.9161 -0.6514 -2.5411 N 0 0 0 0 0 0 -3.7730 0.3093 -3.5470 C 0 0 0 0 0 0 -4.0813 0.2464 -4.9441 C 0 0 0 0 0 0 -4.6158 -0.7226 -5.8220 C 0 0 0 0 0 0 -4.7923 -0.4402 -7.1930 C 0 0 0 0 0 0 -4.4361 0.8201 -7.7130 C 0 0 0 0 0 0 -3.9001 1.8066 -6.8633 C 0 0 0 0 0 0 -3.7254 1.5220 -5.4977 C 0 0 0 0 0 0 -3.2307 2.2796 -4.4436 N 0 0 0 0 0 0 -2.8826 3.2269 -4.4572 H 0 0 0 0 0 0 -3.2681 1.5329 -3.2845 C 0 0 0 0 0 0 -2.8444 1.9506 -1.9543 C 0 0 0 0 0 0 -2.3905 3.0830 -1.7735 O 0 0 0 0 0 0 -3.0181 0.9895 -0.9968 N 0 0 0 0 0 0 -2.6470 1.3298 0.3954 C 0 0 0 0 0 0 -1.2245 0.9067 0.7241 C 0 0 0 0 0 0 -0.2501 1.7542 1.0864 C 0 0 0 0 0 0 -7.4270 -4.3600 5.8473 H 0 0 0 0 0 0 -6.5889 -5.7231 6.5791 H 0 0 0 0 0 0 -5.7793 -4.1676 6.4348 H 0 0 0 0 0 0 -5.7225 -7.4429 4.6838 H 0 0 0 0 0 0 -5.1288 -2.9018 1.6381 H 0 0 0 0 0 0 -5.2269 -2.7489 -1.2162 H 0 0 0 0 0 0 -3.5811 -3.2671 -1.5248 H 0 0 0 0 0 0 -4.8883 -1.6889 -5.4260 H 0 0 0 0 0 0 -5.2027 -1.1955 -7.8489 H 0 0 0 0 0 0 -4.5742 1.0283 -8.7650 H 0 0 0 0 0 0 -3.6259 2.7723 -7.2597 H 0 0 0 0 0 0 -3.3376 0.9147 1.1281 H 0 0 0 0 0 0 -2.7356 2.4050 0.5654 H 0 0 0 0 0 0 -1.0022 -0.1495 0.6623 H 0 0 0 0 0 0 0.7441 1.3971 1.3131 H 0 0 0 0 0 0 -0.4282 2.8179 1.1594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC04362967 > -20.8717 > 0.000104858 > 1 > ZINC04362967-5416 $$$$ ZINC04364128 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -11.9226 5.6525 -0.7673 C 0 0 0 0 0 0 -11.4537 4.2183 -1.0403 C 0 0 0 0 0 0 -10.0125 4.1579 -1.2496 N 0 0 0 0 0 0 -9.3701 4.2861 -2.4789 C 0 0 0 0 0 0 -8.0262 4.1761 -2.2636 C 0 0 0 0 0 0 -7.8344 3.9917 -0.8681 C 0 0 0 0 0 0 -9.0563 3.9720 -0.2539 C 0 0 0 0 0 0 -9.4320 3.7901 1.1852 C 0 0 0 0 0 0 -6.5467 3.7961 -0.1808 C 0 0 0 0 0 0 -5.3884 3.3803 -0.7297 C 0 0 0 0 0 0 -4.1383 3.2389 -0.0259 C 0 0 0 0 0 0 -3.8952 3.4124 1.1690 O 0 0 0 0 0 0 -3.2787 2.8177 -0.9661 N 0 0 0 0 0 0 -3.8824 2.6100 -2.1480 C 0 0 0 0 0 0 -3.3709 2.1422 -3.1617 O 0 0 0 0 0 0 -5.1548 2.9693 -2.0196 N 0 0 0 0 0 0 -1.8953 2.4265 -0.6921 C 0 0 0 0 0 0 -0.9275 3.5674 -1.0195 C 0 0 0 0 0 0 -1.3546 4.7080 -1.1947 O 0 0 0 0 0 0 0.3681 3.2209 -1.1055 N 0 0 0 0 0 0 1.4974 4.0386 -1.3821 C 0 0 0 0 0 0 2.6645 3.3957 -1.8496 C 0 0 0 0 0 0 3.8281 4.1400 -2.1257 C 0 0 0 0 0 0 3.8383 5.5325 -1.9283 C 0 0 0 0 0 0 2.6854 6.1808 -1.4507 C 0 0 0 0 0 0 1.5200 5.4397 -1.1737 C 0 0 0 0 0 0 4.9576 6.2453 -2.1926 F 0 0 0 0 0 0 -10.1111 4.5057 -3.7587 C 0 0 0 0 0 0 -11.4439 6.0612 0.1225 H 0 0 0 0 0 0 -11.6829 6.3109 -1.6022 H 0 0 0 0 0 0 -13.0008 5.6873 -0.6129 H 0 0 0 0 0 0 -11.9618 3.8134 -1.9153 H 0 0 0 0 0 0 -11.7261 3.5651 -0.2116 H 0 0 0 0 0 0 -7.2726 4.2465 -3.0333 H 0 0 0 0 0 0 -10.0493 4.6165 1.5363 H 0 0 0 0 0 0 -9.9877 2.8633 1.3262 H 0 0 0 0 0 0 -8.5543 3.7443 1.8283 H 0 0 0 0 0 0 -6.5267 4.0726 0.8640 H 0 0 0 0 0 0 -5.8709 2.9078 -2.7240 H 0 0 0 0 0 0 -1.6331 1.5428 -1.2762 H 0 0 0 0 0 0 -1.7720 2.1533 0.3571 H 0 0 0 0 0 0 0.5546 2.2354 -1.0177 H 0 0 0 0 0 0 2.6782 2.3277 -2.0099 H 0 0 0 0 0 0 4.7170 3.6470 -2.4900 H 0 0 0 0 0 0 2.6972 7.2491 -1.2944 H 0 0 0 0 0 0 0.6575 5.9682 -0.7954 H 0 0 0 0 0 0 -10.7660 5.3741 -3.6909 H 0 0 0 0 0 0 -9.4186 4.6792 -4.5826 H 0 0 0 0 0 0 -10.7170 3.6361 -4.0131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04364128 > -42.8222 > 8.90981e-05 > 1 > ZINC04364128-5417 $$$$ ZINC04364218 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -11.9262 5.6453 -0.7669 C 0 0 0 0 0 0 -11.4554 4.2118 -1.0406 C 0 0 0 0 0 0 -10.0140 4.1535 -1.2496 N 0 0 0 0 0 0 -9.3716 4.2831 -2.4787 C 0 0 0 0 0 0 -8.0276 4.1747 -2.2632 C 0 0 0 0 0 0 -7.8358 3.9898 -0.8677 C 0 0 0 0 0 0 -9.0578 3.9682 -0.2539 C 0 0 0 0 0 0 -9.4336 3.7851 1.1851 C 0 0 0 0 0 0 -6.5480 3.7956 -0.1803 C 0 0 0 0 0 0 -5.3891 3.3815 -0.7291 C 0 0 0 0 0 0 -4.1389 3.2414 -0.0251 C 0 0 0 0 0 0 -3.8963 3.4145 1.1699 O 0 0 0 0 0 0 -3.2786 2.8218 -0.9654 N 0 0 0 0 0 0 -3.8817 2.6139 -2.1475 C 0 0 0 0 0 0 -3.3694 2.1475 -3.1614 O 0 0 0 0 0 0 -5.1547 2.9715 -2.0192 N 0 0 0 0 0 0 -1.8947 2.4323 -0.6913 C 0 0 0 0 0 0 -0.9284 3.5746 -1.0184 C 0 0 0 0 0 0 -1.3569 4.7150 -1.1920 O 0 0 0 0 0 0 0.3675 3.2295 -1.1060 N 0 0 0 0 0 0 1.4955 4.0488 -1.3829 C 0 0 0 0 0 0 2.6624 3.4081 -1.8535 C 0 0 0 0 0 0 3.8248 4.1538 -2.1304 C 0 0 0 0 0 0 3.8341 5.5464 -1.9303 C 0 0 0 0 0 0 2.6809 6.1925 -1.4492 C 0 0 0 0 0 0 1.5170 5.4494 -1.1717 C 0 0 0 0 0 0 5.2589 6.4571 -2.2682 Cl 0 0 0 0 0 0 -10.1126 4.5025 -3.7585 C 0 0 0 0 0 0 -11.4483 6.0542 0.1232 H 0 0 0 0 0 0 -11.6871 6.3044 -1.6014 H 0 0 0 0 0 0 -13.0045 5.6787 -0.6127 H 0 0 0 0 0 0 -11.9627 3.8068 -1.9159 H 0 0 0 0 0 0 -11.7271 3.5579 -0.2124 H 0 0 0 0 0 0 -7.2739 4.2466 -3.0327 H 0 0 0 0 0 0 -10.0521 4.6105 1.5366 H 0 0 0 0 0 0 -9.9881 2.8575 1.3255 H 0 0 0 0 0 0 -8.5560 3.7400 1.8283 H 0 0 0 0 0 0 -6.5286 4.0715 0.8647 H 0 0 0 0 0 0 -5.8705 2.9095 -2.7238 H 0 0 0 0 0 0 -1.6314 1.5491 -1.2756 H 0 0 0 0 0 0 -1.7711 2.1590 0.3578 H 0 0 0 0 0 0 0.5552 2.2442 -1.0196 H 0 0 0 0 0 0 2.6766 2.3404 -2.0158 H 0 0 0 0 0 0 4.7122 3.6593 -2.4972 H 0 0 0 0 0 0 2.6887 7.2607 -1.2899 H 0 0 0 0 0 0 0.6544 5.9760 -0.7910 H 0 0 0 0 0 0 -10.7686 5.3700 -3.6905 H 0 0 0 0 0 0 -9.4202 4.6774 -4.5822 H 0 0 0 0 0 0 -10.7173 3.6322 -4.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04364218 > -42.1771 > 0.000115799 > 1 > ZINC04364218-5418 $$$$ ZINC04365883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9262 -4.3191 -1.3624 C 0 0 0 0 0 0 -0.6331 -4.0352 -0.5838 C 0 0 0 0 0 0 0.6145 -4.4157 -1.3948 C 0 0 0 0 0 0 -0.5720 -2.5886 -0.1127 C 0 0 0 0 0 0 -0.5466 -2.2940 1.2661 C 0 0 0 0 0 0 -0.4887 -0.9593 1.7113 C 0 0 0 0 0 0 -0.4485 0.1048 0.7789 C 0 0 0 0 0 0 -0.4845 -0.1935 -0.5996 C 0 0 0 0 0 0 -0.5423 -1.5285 -1.0430 C 0 0 0 0 0 0 -0.4068 1.4780 1.1439 N 0 0 0 0 0 0 -0.0866 2.0513 2.3184 C 0 0 0 0 0 0 0.2402 1.4328 3.3286 O 0 0 0 0 0 0 -0.1465 3.5785 2.3776 C 0 0 0 0 0 0 -0.0726 4.4104 0.7535 S 0 0 0 0 0 0 -0.2003 6.1220 1.2663 C 0 0 0 0 0 0 -0.3319 6.4790 2.4889 N 0 0 0 0 0 0 -0.3762 7.8306 2.6721 N 0 0 1 0 0 0 -0.3656 8.6360 1.4432 C 0 0 1 0 0 0 0.5010 9.2970 1.4634 H 0 0 0 0 0 0 -0.1789 7.4430 0.1062 S 0 0 0 0 0 0 -1.6331 9.4682 1.2718 C 0 0 0 0 0 0 -1.8748 10.1876 0.0857 C 0 0 0 0 0 0 -3.0528 10.9457 -0.0175 C 0 0 0 0 0 0 -3.9394 10.9622 1.0716 C 0 0 0 0 0 0 -3.6116 10.2210 2.2187 C 0 0 0 0 0 0 -2.4829 9.4932 2.3263 N 0 0 0 0 0 0 -1.9915 -5.3698 -1.6460 H 0 0 0 0 0 0 -2.8031 -4.0870 -0.7570 H 0 0 0 0 0 0 -1.9872 -3.7261 -2.2750 H 0 0 0 0 0 0 -0.6458 -4.6720 0.3023 H 0 0 0 0 0 0 1.5215 -4.2509 -0.8121 H 0 0 0 0 0 0 0.5930 -5.4680 -1.6786 H 0 0 0 0 0 0 0.6973 -3.8283 -2.3093 H 0 0 0 0 0 0 -0.5731 -3.0899 1.9959 H 0 0 0 0 0 0 -0.4828 -0.7792 2.7755 H 0 0 0 0 0 0 -0.4620 0.5991 -1.3330 H 0 0 0 0 0 0 -0.5634 -1.7356 -2.1027 H 0 0 0 0 0 0 -0.5883 2.1362 0.4016 H 0 0 0 0 0 0 -1.0687 3.8599 2.8865 H 0 0 0 0 0 0 0.6799 3.9325 2.9951 H 0 0 0 0 0 0 -1.1282 8.1533 3.2819 H 0 0 0 0 0 0 -1.1724 10.1518 -0.7346 H 0 0 0 0 0 0 -3.2722 11.5045 -0.9156 H 0 0 0 0 0 0 -4.8558 11.5320 1.0318 H 0 0 0 0 0 0 -4.2709 10.2146 3.0741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC04365883 > 18_S_20_17_21_19 > -40.4127 > 0.000101401 > 1 > 17_R_16_18_41 > 18_S_20_17_21_19 > 17_R_16_18_41 > 18_S_20_17_21_19 > ZINC04365883-5419 $$$$ ZINC04366743 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0943 0.9287 1.0051 C 0 0 0 0 0 0 -1.8566 1.3780 -0.4107 C 0 0 0 0 0 0 -2.5732 2.3825 -1.0287 C 0 0 0 0 0 0 -2.0903 2.6999 -2.6710 S 0 0 0 0 0 0 -0.8644 1.4532 -2.5902 C 0 0 0 0 0 0 -0.8510 0.8222 -1.3112 C 0 0 0 0 0 0 0.1323 -0.1957 -1.2099 C 0 0 0 0 0 0 0.9441 -0.4974 -2.2429 N 0 0 0 0 0 0 0.8036 0.1881 -3.3726 C 0 0 0 0 0 0 -0.0534 1.1642 -3.6459 N 0 0 0 0 0 0 0.3834 -1.1502 0.2528 S 0 0 0 0 0 0 1.7589 -2.2745 -0.1302 C 0 0 0 0 0 0 2.1241 -3.1906 1.0351 C 0 0 0 0 0 0 1.5677 -3.1394 2.1311 O 0 0 0 0 0 0 3.1110 -4.0402 0.7170 O 0 0 0 0 0 0 3.5716 -4.9679 1.7010 C 0 0 0 0 0 0 4.6897 -5.8414 1.1281 C 0 0 0 0 0 0 5.1512 -6.7390 1.8279 O 0 0 0 0 0 0 5.0750 -5.5463 -0.1238 N 0 0 0 0 0 0 6.0264 -6.1107 -0.8801 C 0 0 0 0 0 0 6.8037 -6.9964 -0.5302 O 0 0 0 0 0 0 6.1499 -5.4920 -2.2438 C 0 0 0 0 0 0 5.0044 -5.0824 -2.9692 C 0 0 0 0 0 0 5.1404 -4.5080 -4.2487 C 0 0 0 0 0 0 6.4181 -4.3475 -4.8174 C 0 0 0 0 0 0 7.5603 -4.7700 -4.1113 C 0 0 0 0 0 0 7.4252 -5.3448 -2.8323 C 0 0 0 0 0 0 -3.6827 3.1887 -0.4345 C 0 0 0 0 0 0 -2.3681 -0.1261 1.0434 H 0 0 0 0 0 0 -1.2000 1.0583 1.6154 H 0 0 0 0 0 0 -2.8951 1.4825 1.4940 H 0 0 0 0 0 0 1.4741 -0.0851 -4.1743 H 0 0 0 0 0 0 1.4874 -2.8825 -0.9928 H 0 0 0 0 0 0 2.6311 -1.6831 -0.4077 H 0 0 0 0 0 0 3.9520 -4.4422 2.5791 H 0 0 0 0 0 0 2.7565 -5.6140 2.0332 H 0 0 0 0 0 0 4.5804 -4.7814 -0.5471 H 0 0 0 0 0 0 4.0123 -5.2205 -2.5644 H 0 0 0 0 0 0 4.2642 -4.1990 -4.8009 H 0 0 0 0 0 0 6.5226 -3.9113 -5.8007 H 0 0 0 0 0 0 8.5409 -4.6589 -4.5518 H 0 0 0 0 0 0 8.3055 -5.6755 -2.2974 H 0 0 0 0 0 0 -4.0721 3.9162 -1.1473 H 0 0 0 0 0 0 -4.5097 2.5464 -0.1313 H 0 0 0 0 0 0 -3.3376 3.7362 0.4428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04366743 > -69.918 > 6.54711e-05 > 1 > ZINC04366743-5420 $$$$ ZINC04368473 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9646 4.7257 1.2883 C 0 0 0 0 0 0 -0.7492 4.1193 0.5982 C 0 0 0 0 0 0 -0.0278 4.6975 -0.4057 C 0 0 0 0 0 0 1.1413 3.9312 -1.0284 C 0 0 1 0 0 0 1.9612 4.6486 -1.0870 H 0 0 0 0 0 0 1.5952 2.8317 -0.1692 N 0 0 0 0 0 0 3.0038 2.4799 -0.2947 C 0 0 0 0 0 0 3.1830 0.9810 -0.5074 C 0 0 0 0 0 0 2.8269 0.2462 0.7797 C 0 0 0 0 0 0 1.1265 0.5678 1.3330 S 0 0 0 0 0 0 0.6951 2.2484 0.7318 C 0 0 0 0 0 0 -0.3993 2.8492 1.0738 N 0 0 0 0 0 0 0.8482 3.4454 -2.4461 C 0 0 0 0 0 0 -0.0832 2.4087 -2.6756 C 0 0 0 0 0 0 -0.3379 1.9560 -3.9841 C 0 0 0 0 0 0 0.3331 2.5407 -5.0753 C 0 0 0 0 0 0 1.2597 3.5778 -4.8539 C 0 0 0 0 0 0 1.5153 4.0282 -3.5444 C 0 0 0 0 0 0 0.0888 2.1134 -6.3209 N 0 0 0 0 0 0 -0.2407 6.0749 -0.8624 C 0 0 0 0 0 0 -0.2046 6.4227 -2.0407 O 0 0 0 0 0 0 -0.3629 6.9458 0.1585 N 0 0 0 0 0 0 -0.5941 8.3485 0.1411 C 0 0 0 0 0 0 -0.3756 9.0516 1.3440 C 0 0 0 0 0 0 -0.5979 10.4404 1.4167 C 0 0 0 0 0 0 -1.0531 11.1541 0.2816 C 0 0 0 0 0 0 -1.2810 10.4473 -0.9143 C 0 0 0 0 0 0 -1.0598 9.0591 -0.9902 C 0 0 0 0 0 0 -1.2967 12.5096 0.2620 O 0 0 0 0 0 0 -1.0732 13.2487 1.4535 C 0 0 0 0 0 0 -2.5912 5.2765 0.5856 H 0 0 0 0 0 0 -2.5870 3.9420 1.7232 H 0 0 0 0 0 0 -1.6642 5.3924 2.0962 H 0 0 0 0 0 0 3.5409 2.8145 0.5936 H 0 0 0 0 0 0 3.4440 3.0077 -1.1419 H 0 0 0 0 0 0 4.2185 0.7667 -0.7735 H 0 0 0 0 0 0 2.5671 0.6339 -1.3391 H 0 0 0 0 0 0 3.5041 0.5492 1.5787 H 0 0 0 0 0 0 2.9538 -0.8291 0.6531 H 0 0 0 0 0 0 -0.6081 1.9562 -1.8468 H 0 0 0 0 0 0 -1.0516 1.1600 -4.1372 H 0 0 0 0 0 0 1.7786 4.0389 -5.6811 H 0 0 0 0 0 0 2.2190 4.8326 -3.3899 H 0 0 0 0 0 0 0.3885 2.6772 -7.1025 H 0 0 0 0 0 0 -0.7225 1.5385 -6.4940 H 0 0 0 0 0 0 -0.2810 6.5271 1.0712 H 0 0 0 0 0 0 -0.0293 8.5336 2.2261 H 0 0 0 0 0 0 -0.4122 10.9356 2.3570 H 0 0 0 0 0 0 -1.6340 10.9778 -1.7864 H 0 0 0 0 0 0 -1.2636 8.5644 -1.9277 H 0 0 0 0 0 0 -1.3071 14.2981 1.2747 H 0 0 0 0 0 0 -1.7154 12.9017 2.2641 H 0 0 0 0 0 0 -0.0302 13.1926 1.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04368473 > 4_S_6_3_13_5 > 27.2751 > 8.62898e-05 > 1 > 4_S_6_3_13_5 > 4_S_6_3_13_5 > ZINC04368473-5421 $$$$ ZINC04369128 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.0300 4.6503 0.3848 C 0 0 0 0 0 0 -4.7365 4.7299 0.0400 C 0 0 0 0 0 0 -3.8143 3.5328 -0.0960 C 0 0 0 0 0 0 -3.3059 3.3951 -1.4645 N 0 0 0 0 0 0 -2.2621 4.0883 -1.9541 C 0 0 0 0 0 0 -1.6018 4.9272 -1.3420 O 0 0 0 0 0 0 -2.1417 3.6317 -3.3245 C 0 0 0 0 0 0 -1.2738 4.0251 -4.2819 C 0 0 0 0 0 0 -0.1302 4.9511 -4.1835 C 0 0 0 0 0 0 0.8112 4.8505 -3.1353 C 0 0 0 0 0 0 1.9063 5.7303 -3.0694 C 0 0 0 0 0 0 2.0726 6.7156 -4.0577 C 0 0 0 0 0 0 1.1425 6.8231 -5.1082 C 0 0 0 0 0 0 0.0316 5.9450 -5.1783 C 0 0 0 0 0 0 -0.9261 6.0035 -6.1693 O 0 0 0 0 0 0 -0.8120 7.0112 -7.1739 C 0 0 0 0 0 0 -2.0350 6.9497 -8.0918 C 0 0 0 0 0 0 -2.0210 7.5555 -9.1606 O 0 0 0 0 0 0 -3.0696 6.2277 -7.6276 N 0 0 0 0 0 0 -4.3437 5.9661 -8.1990 C 0 0 0 0 0 0 -5.3145 5.3765 -7.3600 C 0 0 0 0 0 0 -6.5985 5.0748 -7.8543 C 0 0 0 0 0 0 -6.9218 5.3551 -9.1939 C 0 0 0 0 0 0 -5.9601 5.9353 -10.0400 C 0 0 0 0 0 0 -4.6749 6.2387 -9.5492 C 0 0 0 0 0 0 -8.1551 5.0636 -9.6678 F 0 0 0 0 0 0 -3.1500 2.7171 -3.5097 N 0 0 0 0 0 0 -3.8436 2.5730 -2.3852 C 0 0 0 0 0 0 -4.8003 1.8175 -2.2433 O 0 0 0 0 0 0 -6.6392 5.5383 0.4711 H 0 0 0 0 0 0 -6.5006 3.6982 0.5851 H 0 0 0 0 0 0 -4.2977 5.6999 -0.1528 H 0 0 0 0 0 0 -4.3346 2.6234 0.2112 H 0 0 0 0 0 0 -2.9812 3.6535 0.5987 H 0 0 0 0 0 0 -1.3723 3.5666 -5.2546 H 0 0 0 0 0 0 0.7025 4.0941 -2.3719 H 0 0 0 0 0 0 2.6177 5.6475 -2.2601 H 0 0 0 0 0 0 2.9142 7.3916 -4.0092 H 0 0 0 0 0 0 1.3069 7.5928 -5.8464 H 0 0 0 0 0 0 -0.7741 8.0060 -6.7275 H 0 0 0 0 0 0 0.0902 6.8606 -7.7688 H 0 0 0 0 0 0 -2.8907 5.8392 -6.7131 H 0 0 0 0 0 0 -5.0881 5.1551 -6.3273 H 0 0 0 0 0 0 -7.3404 4.6283 -7.2091 H 0 0 0 0 0 0 -6.2101 6.1461 -11.0691 H 0 0 0 0 0 0 -3.9623 6.6747 -10.2327 H 0 0 0 0 0 0 -3.3184 2.2159 -4.3663 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC04369128 > 19.7043 > 0.00011397 > 1 > ZINC04369128-5422 $$$$ ZINC04369997 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6859 5.0679 0.2413 C 0 0 0 0 0 0 2.5244 3.6682 0.0641 O 0 0 0 0 0 0 1.2444 3.1605 0.0380 C 0 0 0 0 0 0 1.1139 1.7694 -0.1391 C 0 0 0 0 0 0 -0.1560 1.1615 -0.1785 C 0 0 0 0 0 0 -1.3249 1.9390 -0.0407 C 0 0 0 0 0 0 -1.1993 3.3354 0.1373 C 0 0 0 0 0 0 0.0715 3.9427 0.1766 C 0 0 0 0 0 0 -2.6397 1.2788 -0.0855 C 0 0 0 0 0 0 -3.7396 1.9345 0.0337 N 0 0 0 0 0 0 -4.8655 1.2370 -0.0215 N 0 0 0 0 0 0 -6.1027 1.8533 0.0930 C 0 0 0 0 0 0 -7.2473 1.1778 0.0452 N 0 0 0 0 0 0 -8.3809 1.9936 0.1778 C 0 0 0 0 0 0 -8.0418 3.3189 0.3313 C 0 0 0 0 0 0 -6.3195 3.5843 0.3127 S 0 0 0 0 0 0 -9.7263 1.3990 0.1415 C 0 0 0 0 0 0 -10.8686 2.2184 0.0103 C 0 0 0 0 0 0 -12.1597 1.6570 -0.0182 C 0 0 0 0 0 0 -12.3406 0.2575 0.0883 C 0 0 0 0 0 0 -11.1956 -0.5635 0.2204 C 0 0 0 0 0 0 -9.9064 0.0020 0.2456 C 0 0 0 0 0 0 -13.6545 -0.3156 0.0641 N 0 0 0 0 0 0 -14.0071 -1.3899 -0.6628 C 0 0 0 0 0 0 -13.2878 -2.0399 -1.4203 O 0 0 0 0 0 0 -15.4711 -1.7478 -0.4618 C 0 0 0 0 0 0 -15.9527 -0.6839 0.5232 C 0 0 0 0 0 0 -14.7025 0.1464 0.7674 C 0 0 0 0 0 0 -14.7135 1.1101 1.5325 O 0 0 0 0 0 0 2.2188 5.6288 -0.5693 H 0 0 0 0 0 0 2.2740 5.3991 1.1955 H 0 0 0 0 0 0 3.7485 5.3104 0.2396 H 0 0 0 0 0 0 2.0016 1.1632 -0.2458 H 0 0 0 0 0 0 -0.2240 0.0921 -0.3157 H 0 0 0 0 0 0 -2.0810 3.9512 0.2451 H 0 0 0 0 0 0 0.1166 5.0118 0.3145 H 0 0 0 0 0 0 -2.6561 0.1963 -0.2255 H 0 0 0 0 0 0 -4.8803 0.2364 -0.1514 H 0 0 0 0 0 0 -8.7015 4.1608 0.4611 H 0 0 0 0 0 0 -10.7660 3.2890 -0.0754 H 0 0 0 0 0 0 -13.0100 2.3162 -0.1200 H 0 0 0 0 0 0 -11.2915 -1.6369 0.3018 H 0 0 0 0 0 0 -9.0501 -0.6486 0.3478 H 0 0 0 0 0 0 -15.5590 -2.7554 -0.0552 H 0 0 0 0 0 0 -16.0034 -1.7006 -1.4119 H 0 0 0 0 0 0 -16.3041 -1.1183 1.4592 H 0 0 0 0 0 0 -16.7417 -0.0604 0.1027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC04369997 > 23.7082 > 0.000108195 > 1 > ZINC04369997-5423 $$$$ ZINC04374709 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.3974 1.7076 -9.5410 C 0 0 0 0 0 0 -7.3378 1.1000 -8.6690 O 0 0 0 0 0 0 -7.0434 1.0381 -7.3226 C 0 0 0 0 0 0 -5.8492 1.5455 -6.7571 C 0 0 0 0 0 0 -5.6163 1.4469 -5.3732 C 0 0 0 0 0 0 -6.5608 0.8431 -4.5148 C 0 0 0 0 0 0 -7.7497 0.3400 -5.0888 C 0 0 0 0 0 0 -8.0014 0.4303 -6.4806 C 0 0 0 0 0 0 -9.1481 -0.0480 -7.0814 O 0 0 0 0 0 0 -10.1354 -0.6615 -6.2665 C 0 0 0 0 0 0 -6.3161 0.7389 -3.0582 C 0 0 0 0 0 0 -7.2417 0.1737 -2.2091 N 0 0 0 0 0 0 -6.6706 0.2668 -1.0416 C 0 0 0 0 0 0 -5.4593 0.8665 -1.2317 N 0 0 0 0 0 0 -5.1857 1.1851 -2.5038 N 0 0 0 0 0 0 -4.6649 1.0793 -0.1708 C 0 0 0 0 0 0 -5.2889 0.6009 1.0166 C 0 0 0 0 0 0 -6.8944 -0.1019 0.6789 S 0 0 0 0 0 0 -3.2890 1.7062 -0.0735 C 0 0 0 0 0 0 -2.2051 0.8022 -0.6838 C 0 0 0 0 0 0 -0.8817 1.4100 -0.6060 N 0 0 0 0 0 0 -0.1320 1.4775 0.4989 C 0 0 0 0 0 0 -0.5036 1.0456 1.5886 O 0 0 0 0 0 0 1.1872 2.1171 0.3316 C 0 0 0 0 0 0 2.1859 2.3453 1.2383 C 0 0 0 0 0 0 3.2368 2.9971 0.5338 C 0 0 0 0 0 0 2.8039 3.1208 -0.7558 C 0 0 0 0 0 0 1.5573 2.5904 -0.8972 O 0 0 0 0 0 0 -6.7814 1.6755 -10.5605 H 0 0 0 0 0 0 -6.2337 2.7549 -9.2838 H 0 0 0 0 0 0 -5.4442 1.1775 -9.5314 H 0 0 0 0 0 0 -5.0924 2.0170 -7.3639 H 0 0 0 0 0 0 -4.6976 1.8423 -4.9650 H 0 0 0 0 0 0 -8.4681 -0.1203 -4.4290 H 0 0 0 0 0 0 -10.9698 -0.9786 -6.8918 H 0 0 0 0 0 0 -9.7445 -1.5478 -5.7651 H 0 0 0 0 0 0 -10.5273 0.0336 -5.5227 H 0 0 0 0 0 0 -4.8918 0.6284 2.0239 H 0 0 0 0 0 0 -3.0620 1.9270 0.9704 H 0 0 0 0 0 0 -3.3166 2.6625 -0.5970 H 0 0 0 0 0 0 -2.4325 0.6030 -1.7317 H 0 0 0 0 0 0 -2.1937 -0.1655 -0.1783 H 0 0 0 0 0 0 -0.4724 1.7938 -1.4453 H 0 0 0 0 0 0 2.1509 2.0698 2.2828 H 0 0 0 0 0 0 4.1881 3.3322 0.9218 H 0 0 0 0 0 0 3.2347 3.5392 -1.6546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC04374709 > 10.4316 > 0.000146184 > 1 > ZINC04374709-5424 $$$$ ZINC04376917 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.7390 -4.2631 0.8035 C 0 0 0 0 0 0 9.7234 -3.3536 0.1428 C 0 0 0 0 0 0 9.8420 -3.0301 -1.2218 C 0 0 0 0 0 0 8.8952 -2.1874 -1.8331 C 0 0 0 0 0 0 7.8145 -1.6572 -1.0855 C 0 0 0 0 0 0 7.6963 -1.9844 0.2843 C 0 0 0 0 0 0 8.6513 -2.8333 0.8939 C 0 0 0 0 0 0 6.5857 -1.4139 0.9603 N 0 0 0 0 0 0 6.1851 -1.5018 2.2389 C 0 0 0 0 0 0 6.7623 -2.1467 3.1110 O 0 0 0 0 0 0 4.9145 -0.7329 2.6101 C 0 0 0 0 0 0 4.1440 0.1971 1.2374 S 0 0 0 0 0 0 2.7706 0.8938 2.1038 C 0 0 0 0 0 0 2.4746 0.7217 3.3971 N 0 0 0 0 0 0 1.3224 1.4324 3.6907 N 0 0 0 0 0 0 0.9351 2.0283 2.5635 C 0 0 0 0 0 0 1.8352 1.7073 1.5300 N 0 0 0 0 0 0 1.7947 2.1148 0.2269 N 0 0 0 0 0 0 0.7575 2.9092 -0.0397 C 0 0 0 0 0 0 -0.2258 3.3126 0.9081 C 0 0 0 0 0 0 -0.1416 2.8752 2.2103 C 0 0 0 0 0 0 0.7073 3.3516 -1.4400 C 0 0 0 0 0 0 1.5742 3.0505 -2.4640 C 0 0 0 0 0 0 1.2212 3.6563 -3.7063 C 0 0 0 0 0 0 0.0852 4.4171 -3.6223 C 0 0 0 0 0 0 -0.5738 4.4030 -2.0092 S 0 0 0 0 0 0 6.8476 -0.8250 -1.6160 O 0 0 0 0 0 0 6.9397 -0.4760 -2.9890 C 0 0 0 0 0 0 11.6958 -4.2293 0.2819 H 0 0 0 0 0 0 10.9098 -3.9640 1.8382 H 0 0 0 0 0 0 10.3802 -5.2926 0.7994 H 0 0 0 0 0 0 10.6591 -3.4271 -1.8067 H 0 0 0 0 0 0 9.0220 -1.9638 -2.8806 H 0 0 0 0 0 0 8.5809 -3.0999 1.9370 H 0 0 0 0 0 0 5.9965 -0.8373 0.3732 H 0 0 0 0 0 0 5.1606 -0.0418 3.4170 H 0 0 0 0 0 0 4.1923 -1.4454 3.0098 H 0 0 0 0 0 0 -1.0466 3.9627 0.6233 H 0 0 0 0 0 0 -0.8666 3.1562 2.9656 H 0 0 0 0 0 0 2.4445 2.4182 -2.3583 H 0 0 0 0 0 0 1.8070 3.5125 -4.6033 H 0 0 0 0 0 0 -0.4041 4.9827 -4.4029 H 0 0 0 0 0 0 7.8646 0.0614 -3.2027 H 0 0 0 0 0 0 6.8752 -1.3566 -3.6295 H 0 0 0 0 0 0 6.1098 0.1812 -3.2486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04376917 > 17.5587 > 8.27346e-05 > 1 > ZINC04376917-5425 $$$$ ZINC04383981 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.5912 -2.0609 1.1349 C 0 0 0 0 0 0 6.0329 -0.7597 0.8050 N 0 0 0 0 0 0 4.6989 -0.4666 0.5426 C 0 0 0 0 0 0 3.5228 -1.2345 0.4988 C 0 0 0 0 0 0 2.2994 -0.6047 0.1953 C 0 0 0 0 0 0 2.2500 0.7879 -0.0689 C 0 0 0 0 0 0 3.4431 1.5461 -0.0096 C 0 0 0 0 0 0 4.6786 0.9338 0.2899 C 0 0 0 0 0 0 5.9434 1.4809 0.3931 N 0 0 0 0 0 0 6.6928 0.4181 0.6841 C 0 0 0 0 0 0 8.1696 0.5271 0.9067 C 0 0 0 0 0 0 8.5110 0.8998 2.3598 C 0 0 0 0 0 0 9.9516 0.9456 2.5956 N 0 0 0 0 0 0 10.7343 -0.1291 2.7384 C 0 0 0 0 0 0 10.3102 -1.2807 2.6579 O 0 0 0 0 0 0 12.1594 0.1531 2.9960 C 0 0 0 0 0 0 13.2136 -0.6975 3.1873 C 0 0 0 0 0 0 14.3631 0.1159 3.3939 C 0 0 0 0 0 0 13.9278 1.4082 3.3137 C 0 0 0 0 0 0 12.5879 1.4498 3.0716 O 0 0 0 0 0 0 1.0469 1.4879 -0.3655 N 0 0 0 0 0 0 -0.1670 1.0202 -0.7152 C 0 0 0 0 0 0 -0.4276 -0.1642 -0.9192 O 0 0 0 0 0 0 -1.2186 2.0378 -0.9393 C 0 0 0 0 0 0 -2.4120 1.9333 -1.6068 C 0 0 0 0 0 0 -3.1751 3.1392 -1.5912 C 0 0 0 0 0 0 -2.5581 4.1505 -0.9012 C 0 0 0 0 0 0 -1.0244 3.6372 -0.2492 S 0 0 0 0 0 0 7.2646 -1.9777 1.9891 H 0 0 0 0 0 0 5.7978 -2.7630 1.3904 H 0 0 0 0 0 0 7.1453 -2.4509 0.2807 H 0 0 0 0 0 0 3.5524 -2.2947 0.6939 H 0 0 0 0 0 0 1.4048 -1.2119 0.1738 H 0 0 0 0 0 0 3.4465 2.6068 -0.2002 H 0 0 0 0 0 0 8.6482 -0.4098 0.6210 H 0 0 0 0 0 0 8.5635 1.2839 0.2276 H 0 0 0 0 0 0 8.0810 1.8727 2.6003 H 0 0 0 0 0 0 8.0547 0.1833 3.0456 H 0 0 0 0 0 0 10.4051 1.8433 2.6850 H 0 0 0 0 0 0 13.1506 -1.7764 3.1774 H 0 0 0 0 0 0 15.3786 -0.2043 3.5778 H 0 0 0 0 0 0 14.4137 2.3699 3.4003 H 0 0 0 0 0 0 1.0982 2.4927 -0.3268 H 0 0 0 0 0 0 -2.7508 1.0325 -2.0986 H 0 0 0 0 0 0 -4.1375 3.2164 -2.0773 H 0 0 0 0 0 0 -2.9106 5.1580 -0.7296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC04383981 > 17.7627 > 9.62041e-05 > 1 > ZINC04383981-5426 $$$$ ZINC04384552 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7170 9.2285 0.1633 C 0 0 0 0 0 0 1.1569 7.8160 0.1408 C 0 0 0 0 0 0 -0.1820 7.6205 0.2126 C 0 0 0 0 0 0 -0.7916 6.2898 0.1934 C 0 0 0 0 0 0 -2.0090 6.1202 0.2551 O 0 0 0 0 0 0 0.1049 5.2713 0.1054 N 0 0 0 0 0 0 -0.1304 3.8813 0.0313 C 0 0 0 0 0 0 -1.3392 3.1552 0.0421 C 0 0 0 0 0 0 -1.2678 1.7479 -0.0547 C 0 0 0 0 0 0 -0.0159 1.0958 -0.1610 C 0 0 0 0 0 0 1.1856 1.8389 -0.1683 C 0 0 0 0 0 0 1.1039 3.2407 -0.0693 C 0 0 0 0 0 0 2.0884 4.1582 -0.0432 N 0 0 0 0 0 0 1.4996 5.4246 0.0402 C 0 0 0 0 0 0 2.0490 6.6629 0.0423 C 0 0 0 0 0 0 3.4569 6.8777 -0.0747 C 0 0 0 0 0 0 4.5983 7.0386 -0.1923 N 0 0 0 0 0 0 3.5090 3.8088 0.0019 C 0 0 0 0 0 0 4.1374 3.7121 -1.4018 C 0 0 1 0 0 0 3.7428 4.4899 -2.0579 H 0 0 0 0 0 0 5.6701 3.7797 -1.3766 C 0 0 0 0 0 0 6.2100 3.5185 -2.7097 N 0 0 0 0 0 0 7.4852 3.2303 -3.0278 C 0 0 0 0 0 0 8.4794 3.0421 -2.0411 C 0 0 0 0 0 0 9.8032 2.7419 -2.4171 C 0 0 0 0 0 0 10.1420 2.6279 -3.7779 C 0 0 0 0 0 0 9.1561 2.8152 -4.7641 C 0 0 0 0 0 0 7.8320 3.1160 -4.3899 C 0 0 0 0 0 0 11.7629 2.2599 -4.2365 Cl 0 0 0 0 0 0 3.9035 2.4369 -1.9530 O 0 0 0 0 0 0 2.2590 9.4387 -0.7597 H 0 0 0 0 0 0 0.9305 9.9773 0.2664 H 0 0 0 0 0 0 2.4067 9.3529 0.9992 H 0 0 0 0 0 0 -0.8468 8.4681 0.2854 H 0 0 0 0 0 0 -2.2970 3.6487 0.1193 H 0 0 0 0 0 0 -2.1779 1.1651 -0.0518 H 0 0 0 0 0 0 0.0235 0.0193 -0.2416 H 0 0 0 0 0 0 2.1375 1.3377 -0.2618 H 0 0 0 0 0 0 4.0384 4.5465 0.6017 H 0 0 0 0 0 0 3.6504 2.8711 0.5407 H 0 0 0 0 0 0 6.0010 4.7628 -1.0362 H 0 0 0 0 0 0 6.0562 3.0486 -0.6642 H 0 0 0 0 0 0 5.6311 3.8535 -3.4705 H 0 0 0 0 0 0 8.2498 3.1284 -0.9903 H 0 0 0 0 0 0 10.5608 2.6000 -1.6608 H 0 0 0 0 0 0 9.4170 2.7275 -5.8083 H 0 0 0 0 0 0 7.0893 3.2542 -5.1618 H 0 0 0 0 0 0 4.7045 2.2464 -2.4326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04384552 > 19_R_30_18_21_20 > 69.4541 > 6.03112e-05 > 1 > 19_R_30_18_21_20 > 19_R_30_18_21_20 > ZINC04384552-5427 $$$$ ZINC04385362 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8272 2.3049 -0.1365 C 0 0 0 0 0 0 2.7019 1.2623 -0.1781 C 0 0 0 0 0 0 1.3977 1.7671 0.4679 C 0 0 0 0 0 0 0.2489 0.7555 0.3773 C 0 0 0 0 0 0 0.5019 -0.4469 0.3618 O 0 0 0 0 0 0 -0.9856 1.2871 0.3352 N 0 0 0 0 0 0 -2.2483 0.6483 0.2367 C 0 0 0 0 0 0 -2.4045 -0.6707 0.0639 N 0 0 0 0 0 0 -3.7558 -0.9827 0.0001 C 0 0 0 0 0 0 -4.3176 -2.2641 -0.1678 C 0 0 0 0 0 0 -5.7113 -2.4513 -0.2182 C 0 0 0 0 0 0 -6.5883 -1.3518 -0.1040 C 0 0 0 0 0 0 -6.0458 -0.0556 0.0712 C 0 0 0 0 0 0 -4.6504 0.1192 0.1196 C 0 0 0 0 0 0 -3.7291 1.6077 0.3216 S 0 0 0 0 0 0 -7.9832 -1.6267 -0.1532 N 0 0 0 0 0 0 -9.0251 -0.7817 -0.2471 C 0 0 0 0 0 0 -8.9345 0.4340 -0.4068 O 0 0 0 0 0 0 -10.3714 -1.4490 -0.2461 C 0 0 0 0 0 0 -10.6295 -2.5771 0.5697 C 0 0 0 0 0 0 -11.9043 -3.1791 0.5681 C 0 0 0 0 0 0 -12.9323 -2.6558 -0.2378 C 0 0 0 0 0 0 -12.6890 -1.5250 -1.0387 C 0 0 0 0 0 0 -11.4156 -0.9210 -1.0383 C 0 0 0 0 0 0 -14.1545 -3.2366 -0.2375 F 0 0 0 0 0 0 3.5490 3.2116 -0.6744 H 0 0 0 0 0 0 4.0710 2.5827 0.8894 H 0 0 0 0 0 0 4.7348 1.9129 -0.5968 H 0 0 0 0 0 0 3.0358 0.3555 0.3296 H 0 0 0 0 0 0 2.5117 0.9753 -1.2136 H 0 0 0 0 0 0 1.0969 2.7001 -0.0099 H 0 0 0 0 0 0 1.5698 1.9901 1.5213 H 0 0 0 0 0 0 -1.0244 2.2911 0.3872 H 0 0 0 0 0 0 -3.6485 -3.1061 -0.2586 H 0 0 0 0 0 0 -6.0965 -3.4525 -0.3500 H 0 0 0 0 0 0 -6.6702 0.8197 0.1724 H 0 0 0 0 0 0 -8.2469 -2.5986 -0.1412 H 0 0 0 0 0 0 -9.8623 -2.9809 1.2144 H 0 0 0 0 0 0 -12.1027 -4.0395 1.1903 H 0 0 0 0 0 0 -13.4828 -1.1206 -1.6493 H 0 0 0 0 0 0 -11.2378 -0.0468 -1.6498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04385362 > -0.478353 > 8.4202e-05 > 1 > ZINC04385362-5428 $$$$ ZINC04386424 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.3402 4.4158 9.3943 C 0 0 0 0 0 0 0.9453 4.8105 7.9865 C 0 0 0 0 0 0 0.7987 3.8246 6.9912 C 0 0 0 0 0 0 0.4293 4.1969 5.6860 C 0 0 0 0 0 0 0.2010 5.5435 5.3507 C 0 0 0 0 0 0 0.3482 6.5267 6.3561 C 0 0 0 0 0 0 0.7182 6.1646 7.6705 C 0 0 0 0 0 0 0.1054 7.8573 5.9616 C 0 0 0 0 0 0 -0.2448 8.1670 4.6998 N 0 0 0 0 0 0 -0.3480 7.1642 3.8387 C 0 0 0 0 0 0 -0.1516 5.8818 4.1034 N 0 0 0 0 0 0 -0.7145 7.5782 2.5745 N 0 0 0 0 0 0 -0.8877 6.9271 1.3539 C 0 0 0 0 0 0 -1.3136 7.7869 0.3308 N 0 0 0 0 0 0 -1.4686 8.7651 0.5001 H 0 0 0 0 0 0 -1.5578 7.3916 -0.9355 C 0 0 0 0 0 0 -1.9420 8.1984 -1.7784 O 0 0 0 0 0 0 -1.3344 5.9736 -1.1877 C 0 0 0 0 0 0 -0.9105 5.1661 -0.1889 C 0 0 0 0 0 0 -0.7022 5.6698 1.1002 N 0 0 0 0 0 0 -0.6733 3.6880 -0.4038 C 0 0 0 0 0 0 0.9350 3.3746 -1.1825 S 0 0 0 0 0 0 1.0037 1.5977 -1.1630 C 0 0 0 0 0 0 -0.1285 0.9391 -0.9525 N 0 0 0 0 0 0 -0.0486 -0.3988 -0.9594 C 0 0 0 0 0 0 1.1621 -1.0683 -1.1810 C 0 0 0 0 0 0 2.2859 -0.2600 -1.3953 C 0 0 0 0 0 0 2.2014 1.0764 -1.3893 N 0 0 0 0 0 0 3.6536 -0.8515 -1.6542 C 0 0 0 0 0 0 0.2198 9.0273 6.9208 C 0 0 0 0 0 0 0.4508 4.2700 10.0078 H 0 0 0 0 0 0 1.9129 3.4877 9.3948 H 0 0 0 0 0 0 1.9552 5.1880 9.8573 H 0 0 0 0 0 0 0.9678 2.7826 7.2218 H 0 0 0 0 0 0 0.3158 3.4522 4.9131 H 0 0 0 0 0 0 0.8301 6.9129 8.4405 H 0 0 0 0 0 0 -0.8365 8.5715 2.6219 H 0 0 0 0 0 0 -1.4982 5.5787 -2.1791 H 0 0 0 0 0 0 -1.4668 3.2735 -1.0263 H 0 0 0 0 0 0 -0.7118 3.1666 0.5537 H 0 0 0 0 0 0 -0.9643 -0.9449 -0.7874 H 0 0 0 0 0 0 1.2151 -2.1468 -1.1869 H 0 0 0 0 0 0 3.8296 -0.9303 -2.7267 H 0 0 0 0 0 0 4.4321 -0.2202 -1.2246 H 0 0 0 0 0 0 3.7397 -1.8444 -1.2134 H 0 0 0 0 0 0 -0.4773 8.9071 7.7499 H 0 0 0 0 0 0 1.2319 9.0919 7.3202 H 0 0 0 0 0 0 -0.0067 9.9721 6.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04386424 > -226.13 > 7.14467e-05 > 1 > ZINC04386424-5429 $$$$ ZINC04386424 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.4269 3.8205 8.1779 C 0 0 0 0 0 0 1.7632 4.3970 6.9447 C 0 0 0 0 0 0 1.7177 3.6495 5.7518 C 0 0 0 0 0 0 1.0977 4.1884 4.6101 C 0 0 0 0 0 0 0.5163 5.4688 4.6373 C 0 0 0 0 0 0 0.5636 6.2123 5.8380 C 0 0 0 0 0 0 1.1839 5.6804 6.9902 C 0 0 0 0 0 0 -0.0360 7.4872 5.8054 C 0 0 0 0 0 0 -0.6182 7.9626 4.6904 N 0 0 0 0 0 0 -0.6071 7.1844 3.6191 C 0 0 0 0 0 0 -0.0720 5.9675 3.5368 N 0 0 0 0 0 0 -1.2208 7.7301 2.5071 N 0 0 0 0 0 0 -1.4473 7.3038 1.2057 C 0 0 0 0 0 0 -2.0747 8.0718 0.3673 N 0 0 0 0 0 0 -0.4866 5.4668 1.5508 H 0 0 0 0 0 0 -2.3035 7.6393 -0.9501 C 0 0 0 0 0 0 -2.8935 8.3446 -1.7627 O 0 0 0 0 0 0 -1.8119 6.3109 -1.3246 C 0 0 0 0 0 0 -1.1683 5.5615 -0.4099 C 0 0 0 0 0 0 -0.9769 6.0473 0.8679 N 0 0 0 0 0 0 -0.6196 4.1734 -0.6935 C 0 0 0 0 0 0 0.2062 3.3959 0.7371 S 0 0 0 0 0 0 0.7159 1.8268 0.0719 C 0 0 0 0 0 0 0.4196 1.5686 -1.1935 N 0 0 0 0 0 0 0.8169 0.3771 -1.6641 C 0 0 0 0 0 0 1.5069 -0.5418 -0.8623 C 0 0 0 0 0 0 1.7602 -0.1476 0.4577 C 0 0 0 0 0 0 1.3596 1.0432 0.9244 N 0 0 0 0 0 0 2.4918 -1.0468 1.4293 C 0 0 0 0 0 0 -0.0691 8.4078 7.0110 C 0 0 0 0 0 0 1.6870 3.3243 8.8065 H 0 0 0 0 0 0 3.1911 3.0911 7.9072 H 0 0 0 0 0 0 2.9065 4.6046 8.7644 H 0 0 0 0 0 0 2.1555 2.6625 5.7054 H 0 0 0 0 0 0 1.0633 3.6153 3.6949 H 0 0 0 0 0 0 1.2206 6.2447 7.9101 H 0 0 0 0 0 0 -1.5742 8.6469 2.7222 H 0 0 0 0 0 0 -1.9737 5.9530 -2.3301 H 0 0 0 0 0 0 0.0909 4.2362 -1.5190 H 0 0 0 0 0 0 -1.4375 3.5301 -1.0206 H 0 0 0 0 0 0 0.5811 0.1527 -2.6938 H 0 0 0 0 0 0 1.8210 -1.4997 -1.2504 H 0 0 0 0 0 0 3.1508 -1.7365 0.9022 H 0 0 0 0 0 0 3.0983 -0.4570 2.1172 H 0 0 0 0 0 0 1.7772 -1.6269 2.0128 H 0 0 0 0 0 0 -0.5993 7.9331 7.8365 H 0 0 0 0 0 0 0.9440 8.6453 7.3350 H 0 0 0 0 0 0 -0.5765 9.3457 6.7814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04386424 > -237.768 > 0.000114388 > 1 > ZINC04386424-5430 $$$$ ZINC04386424 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1878 4.4333 9.5444 C 0 0 0 0 0 0 0.8523 4.8009 8.1141 C 0 0 0 0 0 0 0.7968 3.8029 7.1217 C 0 0 0 0 0 0 0.4818 4.1509 5.7955 C 0 0 0 0 0 0 0.2176 5.4852 5.4354 C 0 0 0 0 0 0 0.2735 6.4792 6.4386 C 0 0 0 0 0 0 0.5884 6.1424 7.7738 C 0 0 0 0 0 0 -0.0013 7.7952 6.0184 C 0 0 0 0 0 0 -0.2973 8.0792 4.7386 N 0 0 0 0 0 0 -0.3214 7.0697 3.8750 C 0 0 0 0 0 0 -0.0813 5.7976 4.1671 N 0 0 0 0 0 0 -0.6337 7.4536 2.5884 N 0 0 0 0 0 0 -0.7909 6.8998 1.3358 C 0 0 0 0 0 0 -1.1210 7.7762 0.3944 N 0 0 0 0 0 0 -1.6240 7.8001 -2.6798 H 0 0 0 0 0 0 -1.2907 7.3141 -0.8515 C 0 0 0 0 0 0 -1.6205 8.2003 -1.8283 O 0 0 0 0 0 0 -1.1389 5.9619 -1.1633 C 0 0 0 0 0 0 -0.7848 5.1222 -0.0951 C 0 0 0 0 0 0 -0.6173 5.5986 1.1463 N 0 0 0 0 0 0 -0.5767 3.6386 -0.2836 C 0 0 0 0 0 0 0.6419 3.3483 -1.5955 S 0 0 0 0 0 0 0.9022 1.6101 -1.3924 C 0 0 0 0 0 0 -0.0851 0.9018 -0.8615 N 0 0 0 0 0 0 0.1291 -0.4170 -0.7405 C 0 0 0 0 0 0 1.3265 -1.0138 -1.1564 C 0 0 0 0 0 0 2.2885 -0.1575 -1.7074 C 0 0 0 0 0 0 2.0684 1.1583 -1.8291 N 0 0 0 0 0 0 3.6217 -0.6723 -2.2026 C 0 0 0 0 0 0 0.0163 8.9778 6.9684 C 0 0 0 0 0 0 0.2735 4.2639 10.1137 H 0 0 0 0 0 0 1.7903 3.5252 9.5847 H 0 0 0 0 0 0 1.7523 5.2307 10.0287 H 0 0 0 0 0 0 0.9941 2.7704 7.3707 H 0 0 0 0 0 0 0.4368 3.3981 5.0243 H 0 0 0 0 0 0 0.6296 6.9015 8.5402 H 0 0 0 0 0 0 -0.7923 8.4421 2.5466 H 0 0 0 0 0 0 -1.2657 5.5654 -2.1589 H 0 0 0 0 0 0 -1.5237 3.1643 -0.5396 H 0 0 0 0 0 0 -0.2220 3.1890 0.6451 H 0 0 0 0 0 0 -0.6661 -1.0052 -0.3068 H 0 0 0 0 0 0 1.4888 -2.0768 -1.0559 H 0 0 0 0 0 0 3.5610 -0.9070 -3.2650 H 0 0 0 0 0 0 4.4004 0.0780 -2.0614 H 0 0 0 0 0 0 3.9166 -1.5725 -1.6638 H 0 0 0 0 0 0 -0.7184 8.8380 7.7610 H 0 0 0 0 0 0 1.0028 9.0875 7.4183 H 0 0 0 0 0 0 -0.2217 9.9070 6.4493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04386424 > -328.582 > 5.83868e-05 > 1 > ZINC04386424-5431 $$$$ ZINC04387658 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.9015 -4.1344 1.7798 C 0 0 0 0 0 0 -4.1746 -4.8183 0.4501 C 0 0 0 0 0 0 -5.2521 -5.7240 0.3513 C 0 0 0 0 0 0 -5.5354 -6.3637 -0.8696 C 0 0 0 0 0 0 -4.7393 -6.1029 -1.9993 C 0 0 0 0 0 0 -3.6620 -5.2020 -1.9096 C 0 0 0 0 0 0 -3.3760 -4.5463 -0.6883 C 0 0 0 0 0 0 -2.2814 -3.6541 -0.5425 N 0 0 0 0 0 0 -1.7002 -2.8665 -1.4640 C 0 0 0 0 0 0 -2.0542 -2.7894 -2.6390 O 0 0 0 0 0 0 -0.6363 -2.0579 -0.8797 C 0 0 0 0 0 0 0.5110 -2.6167 -0.3985 C 0 0 0 0 0 0 1.5278 -1.8130 0.1120 N 0 0 0 0 0 0 1.4571 -0.4282 0.0839 C 0 0 0 0 0 0 2.3799 0.4329 0.4737 N 0 0 0 0 0 0 1.7272 1.6000 0.1776 C 0 0 0 0 0 0 0.5034 1.4812 -0.3411 N 0 0 0 0 0 0 0.3477 0.1376 -0.3854 N 0 0 0 0 0 0 -0.8427 -0.5366 -0.8851 C 0 0 2 0 0 0 -0.9670 -0.2302 -1.9249 H 0 0 0 0 0 0 -2.0751 -0.1184 -0.0851 C 0 0 0 0 0 0 -3.1596 0.5164 -0.7282 C 0 0 0 0 0 0 -4.3091 0.8710 0.0050 C 0 0 0 0 0 0 -4.3813 0.5898 1.3834 C 0 0 0 0 0 0 -3.3030 -0.0424 2.0294 C 0 0 0 0 0 0 -2.1527 -0.3928 1.2991 C 0 0 0 0 0 0 -3.3758 -0.3272 3.3503 F 0 0 0 0 0 0 2.3050 2.9399 0.4777 C 0 0 0 0 0 0 1.9559 3.4048 1.8978 C 0 0 0 0 0 0 2.5372 4.7843 2.2237 C 0 0 0 0 0 0 2.1823 5.1329 3.5441 O 0 0 0 0 0 0 0.8383 -4.1044 -0.3882 C 0 0 0 0 0 0 -3.9373 -3.0504 1.6653 H 0 0 0 0 0 0 -4.6429 -4.4114 2.5296 H 0 0 0 0 0 0 -2.9197 -4.4146 2.1616 H 0 0 0 0 0 0 -5.8712 -5.9325 1.2118 H 0 0 0 0 0 0 -6.3629 -7.0550 -0.9393 H 0 0 0 0 0 0 -4.9519 -6.5948 -2.9372 H 0 0 0 0 0 0 -3.0599 -5.0300 -2.7898 H 0 0 0 0 0 0 -1.9488 -3.5240 0.3982 H 0 0 0 0 0 0 2.3920 -2.2092 0.4510 H 0 0 0 0 0 0 -3.1168 0.7282 -1.7876 H 0 0 0 0 0 0 -5.1376 1.3553 -0.4913 H 0 0 0 0 0 0 -5.2622 0.8564 1.9481 H 0 0 0 0 0 0 -1.3308 -0.8740 1.8083 H 0 0 0 0 0 0 3.3870 2.8920 0.3520 H 0 0 0 0 0 0 1.9352 3.6574 -0.2556 H 0 0 0 0 0 0 0.8710 3.4278 2.0124 H 0 0 0 0 0 0 2.3251 2.6717 2.6166 H 0 0 0 0 0 0 3.6244 4.7769 2.1314 H 0 0 0 0 0 0 2.1523 5.5375 1.5342 H 0 0 0 0 0 0 2.5303 5.9895 3.7457 H 0 0 0 0 0 0 1.8653 -4.2947 -0.0740 H 0 0 0 0 0 0 0.1808 -4.6448 0.2936 H 0 0 0 0 0 0 0.7190 -4.5302 -1.3859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC04387658 > 19_R_18_11_21_20 > 12.3691 > 9.17053e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC04387658-5432 $$$$ ZINC04388666 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.9076 1.3321 4.0213 C 0 0 0 0 0 0 0.7301 2.1919 3.5827 C 0 0 0 0 0 0 0.7697 3.4038 3.7745 O 0 0 0 0 0 0 -0.2953 1.5328 3.0160 N 0 0 0 0 0 0 -1.5224 2.0382 2.5044 C 0 0 0 0 0 0 -1.7426 3.3979 2.1799 C 0 0 0 0 0 0 -2.9831 3.8184 1.6614 C 0 0 0 0 0 0 -4.0291 2.8885 1.4494 C 0 0 0 0 0 0 -3.7997 1.5301 1.7635 C 0 0 0 0 0 0 -2.5599 1.1095 2.2819 C 0 0 0 0 0 0 -5.3584 3.2941 0.9020 C 0 0 0 0 0 0 -6.2618 2.4831 0.6900 O 0 0 0 0 0 0 -5.5663 4.7823 0.6021 C 0 0 0 0 0 0 -7.2369 5.1775 -0.0102 S 0 0 0 0 0 0 -7.0287 6.9147 -0.2333 C 0 0 0 0 0 0 -5.8755 7.5687 -0.0383 N 0 0 0 0 0 0 -6.1011 8.9277 -0.3186 N 0 0 0 0 0 0 -7.3587 9.0473 -0.6665 C 0 0 0 0 0 0 -7.9455 7.8120 -0.6195 N 0 0 0 0 0 0 -9.2582 7.7051 -0.9439 C 0 0 0 0 0 0 -9.7727 8.9872 -1.2859 C 0 0 0 0 0 0 -8.5404 10.2653 -1.1731 S 0 0 0 0 0 0 -9.9914 6.4334 -0.9240 C 0 0 0 0 0 0 -10.0386 5.6139 -2.0699 C 0 0 0 0 0 0 -10.7441 4.3967 -2.0445 C 0 0 0 0 0 0 -11.4149 3.9922 -0.8747 C 0 0 0 0 0 0 -11.3877 4.8093 0.2822 C 0 0 0 0 0 0 -10.6788 6.0258 0.2380 C 0 0 0 0 0 0 -12.0167 4.4981 1.4675 O 0 0 0 0 0 0 -12.6451 3.2295 1.5772 C 0 0 0 0 0 0 2.3235 0.7884 3.1731 H 0 0 0 0 0 0 2.6960 1.9567 4.4427 H 0 0 0 0 0 0 1.5977 0.6178 4.7838 H 0 0 0 0 0 0 -0.1960 0.5314 2.9878 H 0 0 0 0 0 0 -0.9706 4.1412 2.3135 H 0 0 0 0 0 0 -3.1026 4.8670 1.4318 H 0 0 0 0 0 0 -4.5815 0.7990 1.6076 H 0 0 0 0 0 0 -2.4201 0.0635 2.5124 H 0 0 0 0 0 0 -5.3814 5.3559 1.5103 H 0 0 0 0 0 0 -4.8347 5.0939 -0.1433 H 0 0 0 0 0 0 -10.7879 9.2162 -1.5855 H 0 0 0 0 0 0 -9.5205 5.9135 -2.9695 H 0 0 0 0 0 0 -10.7666 3.7680 -2.9226 H 0 0 0 0 0 0 -11.9426 3.0510 -0.8906 H 0 0 0 0 0 0 -10.6537 6.6492 1.1197 H 0 0 0 0 0 0 -13.4746 3.1342 0.8755 H 0 0 0 0 0 0 -11.9357 2.4172 1.4123 H 0 0 0 0 0 0 -13.0496 3.1142 2.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04388666 > 20.4845 > 9.44928e-05 > 1 > ZINC04388666-5433 $$$$ ZINC04390324 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.4518 3.1694 1.1860 C 0 0 0 0 0 0 2.3330 2.3386 0.6349 C 0 0 0 0 0 0 2.3847 1.0211 0.2374 C 0 0 0 0 0 0 0.8177 0.4613 -0.3099 S 0 0 0 0 0 0 0.1574 2.0656 0.0039 C 0 0 0 0 0 0 1.0706 2.9189 0.4754 N 0 0 0 0 0 0 -1.2766 2.3537 -0.2976 C 0 0 0 0 0 0 -1.6161 3.4364 -0.7725 O 0 0 0 0 0 0 -2.1169 1.3673 0.0657 N 0 0 0 0 0 0 -3.5267 1.2803 -0.0892 C 0 0 0 0 0 0 -4.2023 0.3022 0.6697 C 0 0 0 0 0 0 -5.5970 0.1412 0.5575 C 0 0 0 0 0 0 -6.3440 0.9562 -0.3273 C 0 0 0 0 0 0 -5.6647 1.9243 -1.0910 C 0 0 0 0 0 0 -4.2709 2.0883 -0.9805 C 0 0 0 0 0 0 -7.7074 0.8677 -0.5016 O 0 0 0 0 0 0 -8.4232 -0.0802 0.2764 C 0 0 0 0 0 0 3.4941 0.0444 0.2585 C 0 0 0 0 0 0 4.3807 0.1474 1.1027 O 0 0 0 0 0 0 3.4863 -0.8694 -0.7281 N 0 0 0 0 0 0 4.3848 -1.9424 -0.9777 C 0 0 0 0 0 0 5.2817 -2.4605 -0.0134 C 0 0 0 0 0 0 6.1289 -3.5394 -0.3324 C 0 0 0 0 0 0 6.0916 -4.1274 -1.6200 C 0 0 0 0 0 0 5.1893 -3.6151 -2.5712 C 0 0 0 0 0 0 4.3416 -2.5366 -2.2558 C 0 0 0 0 0 0 6.8826 -5.1831 -2.0159 O 0 0 0 0 0 0 7.8204 -5.7027 -1.0845 C 0 0 0 0 0 0 4.3170 3.1543 0.5232 H 0 0 0 0 0 0 3.1557 4.2106 1.3170 H 0 0 0 0 0 0 3.7758 2.7939 2.1568 H 0 0 0 0 0 0 -1.6794 0.6014 0.5511 H 0 0 0 0 0 0 -3.6597 -0.3333 1.3539 H 0 0 0 0 0 0 -6.0711 -0.6161 1.1621 H 0 0 0 0 0 0 -6.2215 2.5506 -1.7725 H 0 0 0 0 0 0 -3.7978 2.8390 -1.5956 H 0 0 0 0 0 0 -8.0972 -1.0989 0.0625 H 0 0 0 0 0 0 -8.3167 0.1180 1.3438 H 0 0 0 0 0 0 -9.4840 -0.0164 0.0341 H 0 0 0 0 0 0 2.7505 -0.7480 -1.4039 H 0 0 0 0 0 0 5.3368 -2.0521 0.9844 H 0 0 0 0 0 0 6.7981 -3.8980 0.4341 H 0 0 0 0 0 0 5.1506 -4.0573 -3.5560 H 0 0 0 0 0 0 3.6639 -2.1694 -3.0123 H 0 0 0 0 0 0 7.3234 -6.1045 -0.2006 H 0 0 0 0 0 0 8.3749 -6.5179 -1.5493 H 0 0 0 0 0 0 8.5429 -4.9441 -0.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04390324 > 25.8117 > 9.66254e-05 > 1 > ZINC04390324-5434 $$$$ ZINC04391204 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.6270 -0.4466 1.9893 C 0 0 0 0 0 0 -0.3083 0.0088 0.5617 C 0 0 0 0 0 0 -0.2616 -1.1632 -0.4012 C 0 0 0 0 0 0 -1.0184 -1.3192 -1.5043 C 0 0 0 0 0 0 -2.0855 -0.3924 -2.0624 C 0 0 1 0 0 0 -1.5128 0.9164 -2.5679 C 0 0 0 0 0 0 -1.7612 3.0428 -3.8220 C 0 0 0 0 0 0 -2.9996 3.9226 -4.0785 C 0 0 1 0 0 0 -3.3632 4.3220 -3.1294 H 0 0 0 0 0 0 -2.6814 5.0828 -5.0020 C 0 0 0 0 0 0 -2.6377 4.8935 -6.4018 C 0 0 0 0 0 0 -2.3344 5.9728 -7.2539 C 0 0 0 0 0 0 -2.0737 7.2458 -6.7129 C 0 0 0 0 0 0 -2.1176 7.4407 -5.3195 C 0 0 0 0 0 0 -2.4206 6.3626 -4.4653 C 0 0 0 0 0 0 -4.0184 3.0779 -4.5932 O 0 0 0 0 0 0 -2.6581 -1.2100 -3.2253 C 0 0 0 0 0 0 -3.5706 -0.7933 -3.9411 O 0 0 0 0 0 0 -1.9761 -2.3654 -3.3294 N 0 0 0 0 0 0 -1.0022 -2.4136 -2.3412 N 0 0 0 0 0 0 -0.4268 -3.2397 -2.2279 H 0 0 0 0 0 0 -2.1748 -3.4488 -4.2352 C 0 0 0 0 0 0 -1.8579 -4.7685 -3.8324 C 0 0 0 0 0 0 -2.0309 -5.8477 -4.7216 C 0 0 0 0 0 0 -2.5167 -5.6212 -6.0216 C 0 0 0 0 0 0 -2.8311 -4.3142 -6.4338 C 0 0 0 0 0 0 -2.6603 -3.2324 -5.5477 C 0 0 0 0 0 0 -2.6799 -6.6581 -6.8736 F 0 0 0 0 0 0 0.1200 -1.1499 2.3604 H 0 0 0 0 0 0 -0.6439 0.4014 2.6753 H 0 0 0 0 0 0 -1.6010 -0.9345 2.0463 H 0 0 0 0 0 0 0.6631 0.5055 0.5490 H 0 0 0 0 0 0 -1.0450 0.7496 0.2540 H 0 0 0 0 0 0 0.4474 -1.9376 -0.1378 H 0 0 0 0 0 0 -0.4960 1.1821 -2.2971 H 0 0 0 0 0 0 -2.8554 -0.2115 -1.3110 H 0 0 0 0 0 0 -1.0494 3.5024 -3.1341 H 0 0 0 0 0 0 -1.2497 2.8351 -4.7637 H 0 0 0 0 0 0 -2.8381 3.9227 -6.8338 H 0 0 0 0 0 0 -2.3041 5.8278 -8.3250 H 0 0 0 0 0 0 -1.8439 8.0749 -7.3680 H 0 0 0 0 0 0 -1.9214 8.4216 -4.9088 H 0 0 0 0 0 0 -2.4540 6.5344 -3.3986 H 0 0 0 0 0 0 -4.7319 3.6335 -4.8894 H 0 0 0 0 0 0 -1.4986 -4.9791 -2.8366 H 0 0 0 0 0 0 -1.7963 -6.8558 -4.4115 H 0 0 0 0 0 0 -3.2038 -4.1470 -7.4340 H 0 0 0 0 0 0 -2.9054 -2.2404 -5.8973 H 0 0 0 0 0 0 -2.1969 1.7395 -3.3030 N 0 3 0 0 0 0 -3.1323 1.4988 -3.6682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 5 36 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 6 49 2 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04391204 > 5_S_17_6_4_36 > 8_R_16_7_10_9 > 72.3391 > 7.56369e-05 > 1 > 5_S_17_6_4_36 > 8_R_16_7_10_9 > 5_S_17_6_4_36 > 8_R_16_7_10_9 > ZINC04391204-5435 $$$$ ZINC04391204 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.9631 1.6265 1.5588 C 0 0 0 0 0 0 -1.5848 1.5984 0.0740 C 0 0 0 0 0 0 -0.8730 0.3137 -0.3034 C 0 0 0 0 0 0 -1.2123 -0.5159 -1.3084 C 0 0 0 0 0 0 -2.3608 -0.3961 -2.2969 C 0 0 1 0 0 0 -2.1327 0.7030 -3.3282 C 0 0 0 0 0 0 -2.6128 1.8748 -3.2181 N 0 0 0 0 0 0 -2.2947 2.8089 -4.2875 C 0 0 0 0 0 0 -2.8474 4.2008 -3.9367 C 0 0 1 0 0 0 -2.3222 4.5832 -3.0597 H 0 0 0 0 0 0 -2.6743 5.1968 -5.0741 C 0 0 0 0 0 0 -3.6899 5.3792 -6.0387 C 0 0 0 0 0 0 -3.5113 6.2932 -7.0956 C 0 0 0 0 0 0 -2.3154 7.0298 -7.1955 C 0 0 0 0 0 0 -1.2989 6.8527 -6.2372 C 0 0 0 0 0 0 -1.4781 5.9386 -5.1802 C 0 0 0 0 0 0 -4.1897 3.9960 -3.5599 O 0 0 0 0 0 0 -2.3252 -1.7490 -3.0118 C 0 0 0 0 0 0 -3.1590 -2.1118 -3.8417 O 0 0 0 0 0 0 -1.2568 -2.4439 -2.5747 N 0 0 0 0 0 0 -0.5944 -1.7110 -1.6015 N 0 0 0 0 0 0 0.1822 -2.1102 -1.0944 H 0 0 0 0 0 0 -0.8246 -3.7506 -2.9460 C 0 0 0 0 0 0 -0.1621 -4.5680 -1.9993 C 0 0 0 0 0 0 0.2892 -5.8537 -2.3579 C 0 0 0 0 0 0 0.0883 -6.3338 -3.6646 C 0 0 0 0 0 0 -0.5652 -5.5287 -4.6144 C 0 0 0 0 0 0 -1.0182 -4.2430 -4.2589 C 0 0 0 0 0 0 0.5246 -7.5679 -4.0064 F 0 0 0 0 0 0 -1.0823 1.5470 2.1966 H 0 0 0 0 0 0 -2.4705 2.5583 1.8109 H 0 0 0 0 0 0 -2.6364 0.8061 1.8097 H 0 0 0 0 0 0 -0.9295 2.4386 -0.1580 H 0 0 0 0 0 0 -2.4850 1.7314 -0.5249 H 0 0 0 0 0 0 -0.0218 0.0670 0.3153 H 0 0 0 0 0 0 -1.5098 0.4112 -4.1805 H 0 0 0 0 0 0 -3.3150 -0.2643 -1.7863 H 0 0 0 0 0 0 -1.2167 2.8772 -4.4533 H 0 0 0 0 0 0 -2.7393 2.4719 -5.2275 H 0 0 0 0 0 0 -4.6112 4.8189 -5.9637 H 0 0 0 0 0 0 -4.2947 6.4298 -7.8268 H 0 0 0 0 0 0 -2.1801 7.7323 -8.0050 H 0 0 0 0 0 0 -0.3826 7.4200 -6.3122 H 0 0 0 0 0 0 -0.6938 5.8098 -4.4486 H 0 0 0 0 0 0 -4.1614 3.1606 -3.1036 H 0 0 0 0 0 0 -0.0098 -4.2304 -0.9856 H 0 0 0 0 0 0 0.7874 -6.4793 -1.6321 H 0 0 0 0 0 0 -0.7185 -5.9002 -5.6168 H 0 0 0 0 0 0 -1.5135 -3.6413 -5.0075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 18 1 0 0 0 5 37 1 0 0 0 5 6 1 0 0 0 6 36 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04391204 > 5_S_18_6_4_37 > 9_R_17_8_11_10 > 35.3315 > 9.86175e-05 > 1 > 5_S_18_6_4_37 > 9_R_17_8_11_10 > 5_S_18_6_4_37 > 9_R_17_8_11_10 > ZINC04391204-5436 $$$$ ZINC04394848 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.1471 -7.3795 0.8881 C 0 0 0 0 0 0 2.8514 -8.0568 0.4757 C 0 0 0 0 0 0 2.7042 -9.3406 0.4462 N 0 0 0 0 0 0 3.7318 -10.1662 0.7976 N 0 0 0 0 0 0 3.6955 -11.5200 0.8160 C 0 0 0 0 0 0 5.0556 -12.3649 1.2595 S 0 0 0 0 0 0 2.4707 -11.9861 0.4448 N 0 0 0 0 0 0 1.9623 -13.3623 0.3158 C 0 0 0 0 0 0 1.9690 -14.1038 1.6691 C 0 0 0 0 0 0 0.4992 -13.2282 -0.1440 C 0 0 0 0 0 0 2.7283 -14.1565 -0.7631 C 0 0 0 0 0 0 1.6935 -7.2096 0.0863 C 0 0 0 0 0 0 0.5636 -7.7729 -0.5593 C 0 0 0 0 0 0 -0.5366 -6.9734 -0.9253 C 0 0 0 0 0 0 -0.5319 -5.5939 -0.6468 C 0 0 0 0 0 0 0.5854 -5.0173 -0.0140 C 0 0 0 0 0 0 1.6855 -5.8178 0.3515 C 0 0 0 0 0 0 -1.5980 -4.8137 -1.0104 O 0 0 0 0 0 0 -2.5976 -4.6416 -0.1262 C 0 0 0 0 0 0 -2.7136 -5.1305 1.1124 N 0 0 0 0 0 0 -3.9096 -4.7191 1.7103 C 0 0 0 0 0 0 -4.6889 -3.9166 0.9098 C 0 0 0 0 0 0 -3.9409 -3.6432 -0.6477 S 0 0 0 0 0 0 -5.9532 -3.3548 1.2611 N 0 3 0 0 0 0 -6.3999 -3.6004 2.3762 O 0 0 0 0 0 0 -6.5271 -2.6568 0.4330 O 0 5 0 0 0 0 3.9999 -6.7909 1.7937 H 0 0 0 0 0 0 4.9730 -8.0586 1.0905 H 0 0 0 0 0 0 4.4868 -6.7057 0.1011 H 0 0 0 0 0 0 4.5968 -9.7191 1.0647 H 0 0 0 0 0 0 1.8151 -11.2488 0.2295 H 0 0 0 0 0 0 1.4738 -13.5213 2.4467 H 0 0 0 0 0 0 1.4512 -15.0606 1.5965 H 0 0 0 0 0 0 2.9772 -14.3240 2.0175 H 0 0 0 0 0 0 0.4248 -12.7103 -1.1013 H 0 0 0 0 0 0 0.0304 -14.2053 -0.2688 H 0 0 0 0 0 0 -0.0998 -12.6733 0.5796 H 0 0 0 0 0 0 3.7528 -14.3781 -0.4671 H 0 0 0 0 0 0 2.2492 -15.1159 -0.9603 H 0 0 0 0 0 0 2.7708 -13.6112 -1.7064 H 0 0 0 0 0 0 0.5275 -8.8284 -0.7864 H 0 0 0 0 0 0 -1.3879 -7.4210 -1.4169 H 0 0 0 0 0 0 0.5956 -3.9581 0.1974 H 0 0 0 0 0 0 2.5176 -5.3371 0.8424 H 0 0 0 0 0 0 -4.1339 -5.0432 2.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04394848 > -2.65967 > 7.88411e-05 > 1 > ZINC04394848-5437 $$$$ ZINC04394865 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1305 4.2865 -0.0735 C 0 0 0 0 0 0 1.0387 3.4760 0.5196 C 0 0 0 0 0 0 1.0620 3.7306 2.0424 C 0 0 0 0 0 0 2.3684 3.9945 -0.0626 C 0 0 0 0 0 0 0.8665 1.9884 0.1626 C 0 0 0 0 0 0 0.8285 1.5978 -1.1959 C 0 0 0 0 0 0 0.6738 0.2479 -1.5642 C 0 0 0 0 0 0 0.5571 -0.7536 -0.5734 C 0 0 0 0 0 0 0.5857 -0.3712 0.7828 C 0 0 0 0 0 0 0.7408 0.9798 1.1481 C 0 0 0 0 0 0 0.3855 -2.1368 -0.8533 N 0 0 0 0 0 0 0.5232 -2.8162 -2.0056 C 0 0 0 0 0 0 0.8478 -2.3158 -3.0790 O 0 0 0 0 0 0 0.2587 -4.3217 -1.9469 C 0 0 0 0 0 0 -0.0751 -4.9824 -0.2746 S 0 0 0 0 0 0 -0.2994 -6.6829 -0.6771 C 0 0 0 0 0 0 -0.2466 -7.1901 -1.9134 N 0 0 0 0 0 0 -0.4613 -8.5599 -1.9290 N 0 0 0 0 0 0 -0.6726 -9.0594 -0.7028 C 0 0 0 0 0 0 -0.6220 -7.8556 0.5872 S 0 0 0 0 0 0 -0.9277 -10.4706 -0.4041 C 0 0 0 0 0 0 -0.9681 -11.4375 -1.4412 C 0 0 0 0 0 0 -1.2017 -12.7496 -1.1970 N 0 0 0 0 0 0 -1.3961 -13.0944 0.0962 C 0 0 0 0 0 0 -1.3576 -12.1380 1.1351 C 0 0 0 0 0 0 -1.1244 -10.8273 0.8921 N 0 0 0 0 0 0 -1.0883 3.9281 0.3055 H 0 0 0 0 0 0 -0.0524 5.3441 0.1801 H 0 0 0 0 0 0 -0.1666 4.2213 -1.1609 H 0 0 0 0 0 0 1.8877 3.2070 2.5258 H 0 0 0 0 0 0 1.1860 4.7911 2.2644 H 0 0 0 0 0 0 0.1332 3.4138 2.5184 H 0 0 0 0 0 0 2.3979 3.9217 -1.1497 H 0 0 0 0 0 0 2.5343 5.0418 0.1915 H 0 0 0 0 0 0 3.2144 3.4250 0.3240 H 0 0 0 0 0 0 0.9171 2.3363 -1.9782 H 0 0 0 0 0 0 0.6424 0.0113 -2.6167 H 0 0 0 0 0 0 0.4931 -1.1136 1.5618 H 0 0 0 0 0 0 0.7601 1.2142 2.2006 H 0 0 0 0 0 0 0.1571 -2.7254 -0.0654 H 0 0 0 0 0 0 -0.5893 -4.5403 -2.5969 H 0 0 0 0 0 0 1.1246 -4.8335 -2.3685 H 0 0 0 0 0 0 -0.8129 -11.1630 -2.4747 H 0 0 0 0 0 0 -1.5834 -14.1375 0.3051 H 0 0 0 0 0 0 -1.5146 -12.4275 2.1638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC04394865 > 20.6953 > 9.72111e-05 > 1 > ZINC04394865-5438 $$$$ ZINC04397856 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.1219 5.7899 -1.5645 C 0 0 0 0 0 0 2.6928 6.1035 -1.1552 C 0 0 0 0 0 0 1.8142 5.1304 -0.8062 C 0 0 0 0 0 0 2.2045 3.6561 -0.8003 C 0 0 0 0 0 0 1.1318 2.6884 -0.3828 C 0 0 0 0 0 0 1.4180 1.3075 -0.3356 C 0 0 0 0 0 0 0.4222 0.3924 0.0537 C 0 0 0 0 0 0 -0.8606 0.8577 0.3961 C 0 0 0 0 0 0 -1.1432 2.2367 0.3479 C 0 0 0 0 0 0 -0.1473 3.1622 -0.0423 C 0 0 0 0 0 0 -0.4684 4.6150 -0.0874 C 0 0 0 0 0 0 -1.5870 5.0433 0.1977 O 0 0 0 0 0 0 0.5213 5.4694 -0.4607 O 0 0 0 0 0 0 2.4446 7.4842 -1.1854 N 0 0 0 0 0 0 1.3132 8.0445 -0.6695 N 0 0 0 0 0 0 1.1345 9.2941 -0.9616 C 0 0 0 0 0 0 1.9246 10.0111 -1.8521 N 0 0 0 0 0 0 1.6532 11.2995 -2.0596 C 0 0 0 0 0 0 2.3120 12.0072 -2.8162 O 0 0 0 0 0 0 0.4458 11.8263 -1.2930 C 0 0 1 0 0 0 -0.3144 12.1073 -2.0222 H 0 0 0 0 0 0 -0.1454 10.4112 -0.3471 S 0 0 0 0 0 0 0.8084 13.0345 -0.4072 C 0 0 0 0 0 0 -0.4078 13.6963 0.2168 C 0 0 0 0 0 0 -1.1543 14.6388 -0.5217 C 0 0 0 0 0 0 -2.2846 15.2524 0.0522 C 0 0 0 0 0 0 -2.6729 14.9266 1.3660 C 0 0 0 0 0 0 -1.9295 13.9874 2.1064 C 0 0 0 0 0 0 -0.7984 13.3740 1.5340 C 0 0 0 0 0 0 4.1312 5.1397 -2.4399 H 0 0 0 0 0 0 4.6953 6.6835 -1.8129 H 0 0 0 0 0 0 4.6441 5.2802 -0.7542 H 0 0 0 0 0 0 3.0563 3.5254 -0.1320 H 0 0 0 0 0 0 2.5379 3.3809 -1.8014 H 0 0 0 0 0 0 2.4018 0.9450 -0.5975 H 0 0 0 0 0 0 0.6417 -0.6649 0.0899 H 0 0 0 0 0 0 -1.6286 0.1591 0.6957 H 0 0 0 0 0 0 -2.1326 2.5837 0.6129 H 0 0 0 0 0 0 3.1918 8.1216 -1.4312 H 0 0 0 0 0 0 2.6428 9.5665 -2.3934 H 0 0 0 0 0 0 1.5030 12.7325 0.3778 H 0 0 0 0 0 0 1.3357 13.7853 -0.9984 H 0 0 0 0 0 0 -0.8642 14.8958 -1.5306 H 0 0 0 0 0 0 -2.8547 15.9734 -0.5157 H 0 0 0 0 0 0 -3.5408 15.3964 1.8057 H 0 0 0 0 0 0 -2.2281 13.7354 3.1137 H 0 0 0 0 0 0 -0.2379 12.6507 2.1089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04397856 > 20_S_22_18_23_21 > 7.74927 > 6.596e-05 > 1 > 20_S_22_18_23_21 > 20_S_22_18_23_21 > ZINC04397856-5439 $$$$ ZINC04398003 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.5220 -4.2257 1.0459 C 0 0 0 0 0 0 -1.7971 -2.7359 1.0075 C 0 0 0 0 0 0 -0.9824 -1.9786 1.6376 N 0 0 0 0 0 0 -1.2026 -0.5617 1.5753 N 0 0 0 0 0 0 -0.3240 0.0942 0.9304 C 0 0 0 0 0 0 0.8389 -0.3963 0.2371 N 0 0 0 0 0 0 1.4758 0.5477 -0.2954 C 0 0 0 0 0 0 1.0282 1.9861 -0.1701 C 0 0 1 0 0 0 0.7773 2.3597 -1.1639 H 0 0 0 0 0 0 -0.4785 1.8692 0.8116 S 0 0 0 0 0 0 2.1013 2.8674 0.5056 C 0 0 0 0 0 0 1.7309 4.3487 0.5051 C 0 0 0 0 0 0 1.2797 4.8526 -0.5201 O 0 0 0 0 0 0 1.9534 5.0177 1.6507 N 0 0 0 0 0 0 1.6979 6.3826 1.9568 C 0 0 0 0 0 0 2.3736 6.9335 3.0674 C 0 0 0 0 0 0 2.1577 8.2738 3.4431 C 0 0 0 0 0 0 1.2570 9.0738 2.7165 C 0 0 0 0 0 0 0.5690 8.5310 1.6162 C 0 0 0 0 0 0 0.7829 7.1911 1.2382 C 0 0 0 0 0 0 0.9932 10.7139 3.1785 Cl 0 0 0 0 0 0 2.6151 0.3130 -1.0134 O 0 0 0 0 0 0 -2.9983 -2.3485 0.2489 C 0 0 0 0 0 0 -3.8380 -1.2643 0.2150 C 0 0 0 0 0 0 -4.8257 -1.5262 -0.7749 C 0 0 0 0 0 0 -4.5262 -2.7565 -1.2826 C 0 0 0 0 0 0 -3.4232 -3.2681 -0.6721 O 0 0 0 0 0 0 -2.4258 -4.7717 1.3158 H 0 0 0 0 0 0 -1.1831 -4.5680 0.0684 H 0 0 0 0 0 0 -0.7498 -4.4621 1.7787 H 0 0 0 0 0 0 2.2891 2.5158 1.5208 H 0 0 0 0 0 0 3.0455 2.7801 -0.0334 H 0 0 0 0 0 0 2.3987 4.4878 2.3824 H 0 0 0 0 0 0 3.0699 6.3380 3.6395 H 0 0 0 0 0 0 2.6823 8.6914 4.2898 H 0 0 0 0 0 0 -0.1272 9.1428 1.0617 H 0 0 0 0 0 0 0.2264 6.8056 0.3970 H 0 0 0 0 0 0 2.7014 -0.6283 -0.9791 H 0 0 0 0 0 0 -3.7483 -0.3867 0.8381 H 0 0 0 0 0 0 -5.6497 -0.8951 -1.0751 H 0 0 0 0 0 0 -4.9691 -3.3855 -2.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC04398003 > 8_S_10_7_11_9 > -13.9231 > 0.000103433 > 1 > 8_S_10_7_11_9 > 8_S_10_7_11_9 > ZINC04398003-5440 $$$$ ZINC04400876 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.0857 5.3954 -0.9556 C 0 0 0 0 0 0 3.9430 4.4079 0.2156 C 0 0 0 0 0 0 5.1410 4.5168 1.1690 C 0 0 0 0 0 0 2.6163 4.5740 0.9869 C 0 0 0 0 0 0 1.4444 4.4820 0.1265 N 0 0 0 0 0 0 0.8836 3.3088 -0.3640 C 0 0 0 0 0 0 1.2075 1.9452 -0.2285 C 0 0 0 0 0 0 0.4092 0.9821 -0.8780 C 0 0 0 0 0 0 -0.6988 1.3872 -1.6520 C 0 0 0 0 0 0 -1.0165 2.7563 -1.7822 C 0 0 0 0 0 0 -0.2303 3.7363 -1.1403 C 0 0 0 0 0 0 -0.3512 5.1098 -1.1271 N 0 0 0 0 0 0 0.6707 5.4849 -0.3590 C 0 0 0 0 0 0 1.0154 7.1753 0.0107 S 0 0 0 0 0 0 -0.1712 7.9801 -1.1229 C 0 0 0 0 0 0 -0.0806 9.5054 -1.1652 C 0 0 0 0 0 0 -0.8763 10.1302 -1.8614 O 0 0 0 0 0 0 0.8901 10.0665 -0.4260 N 0 0 0 0 0 0 1.2584 11.4282 -0.2517 C 0 0 0 0 0 0 0.5603 12.5320 -0.8067 C 0 0 0 0 0 0 1.0004 13.8553 -0.5758 C 0 0 0 0 0 0 2.1421 14.1087 0.2124 C 0 0 0 0 0 0 2.8348 13.0178 0.7662 C 0 0 0 0 0 0 2.3980 11.6928 0.5379 C 0 0 0 0 0 0 3.1938 10.7300 1.1571 N 0 0 0 0 0 0 4.2304 11.6274 1.8337 S 0 0 0 0 0 0 3.9715 13.1096 1.5621 N 0 0 0 0 0 0 4.0359 6.4291 -0.6118 H 0 0 0 0 0 0 5.0397 5.2630 -1.4667 H 0 0 0 0 0 0 3.3035 5.2539 -1.7018 H 0 0 0 0 0 0 3.9585 3.4025 -0.2083 H 0 0 0 0 0 0 5.0743 3.7830 1.9729 H 0 0 0 0 0 0 6.0805 4.3404 0.6441 H 0 0 0 0 0 0 5.1972 5.5057 1.6256 H 0 0 0 0 0 0 2.6033 5.5226 1.5237 H 0 0 0 0 0 0 2.5310 3.8018 1.7527 H 0 0 0 0 0 0 2.0576 1.6438 0.3642 H 0 0 0 0 0 0 0.6449 -0.0701 -0.7845 H 0 0 0 0 0 0 -1.3084 0.6442 -2.1485 H 0 0 0 0 0 0 -1.8636 3.0689 -2.3734 H 0 0 0 0 0 0 -0.0099 7.6066 -2.1346 H 0 0 0 0 0 0 -1.1861 7.7015 -0.8373 H 0 0 0 0 0 0 1.4592 9.3993 0.0777 H 0 0 0 0 0 0 -0.3209 12.3939 -1.4143 H 0 0 0 0 0 0 0.4541 14.6809 -1.0086 H 0 0 0 0 0 0 2.4781 15.1202 0.3886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 2 0 0 0 M END > ZINC04400876 > 4.50879 > 8.63839e-05 > 1 > ZINC04400876-5441 $$$$ ZINC04400976 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 14.9588 4.3223 -0.3574 C 0 0 0 0 0 0 13.7302 3.4590 -0.1584 C 0 0 0 0 0 0 12.4458 4.0397 -0.1752 C 0 0 0 0 0 0 11.3042 3.2371 0.0125 C 0 0 0 0 0 0 11.4370 1.8471 0.2139 C 0 0 0 0 0 0 12.7227 1.2701 0.2425 C 0 0 0 0 0 0 13.8651 2.0720 0.0542 C 0 0 0 0 0 0 10.3596 1.0676 0.4066 N 0 0 0 0 0 0 9.1647 0.9054 -0.2700 C 0 0 0 0 0 0 8.2790 -0.0304 0.0616 N 0 0 0 0 0 0 7.1564 -0.0193 -0.7709 C 0 0 0 0 0 0 7.2169 0.9407 -1.7510 C 0 0 0 0 0 0 8.6893 1.8680 -1.6660 S 0 0 0 0 0 0 6.0424 -0.9896 -0.5356 C 0 0 0 0 0 0 4.8366 -0.3062 -0.2471 O 0 0 0 0 0 0 3.7195 -1.0123 -0.0365 C 0 0 0 0 0 0 3.6677 -2.2412 -0.1010 O 0 0 0 0 0 0 2.5391 -0.1555 0.2740 C 0 0 0 0 0 0 2.6401 1.2542 0.3636 C 0 0 0 0 0 0 1.5048 2.0319 0.6626 C 0 0 0 0 0 0 0.2593 1.4123 0.8685 C 0 0 0 0 0 0 0.1400 0.0057 0.7802 C 0 0 0 0 0 0 1.2830 -0.7676 0.4895 C 0 0 0 0 0 0 -1.0846 -0.6735 1.0077 N 0 0 0 0 0 0 -2.3175 -0.1500 1.0662 C 0 0 0 0 0 0 -3.2823 -0.8723 1.2941 O 0 0 0 0 0 0 -2.5377 1.3437 0.8080 C 0 0 0 0 0 0 -1.1385 2.4034 1.2593 S 0 0 0 0 0 0 15.3167 4.6939 0.6030 H 0 0 0 0 0 0 15.7621 3.7546 -0.8277 H 0 0 0 0 0 0 14.7346 5.1778 -0.9953 H 0 0 0 0 0 0 12.3287 5.1026 -0.3278 H 0 0 0 0 0 0 10.3276 3.6982 0.0089 H 0 0 0 0 0 0 12.8445 0.2086 0.4004 H 0 0 0 0 0 0 14.8441 1.6159 0.0745 H 0 0 0 0 0 0 10.5204 0.2952 1.0333 H 0 0 0 0 0 0 6.4837 1.1598 -2.5114 H 0 0 0 0 0 0 6.2858 -1.6562 0.2934 H 0 0 0 0 0 0 5.9031 -1.6187 -1.4160 H 0 0 0 0 0 0 3.5857 1.7553 0.2117 H 0 0 0 0 0 0 1.5896 3.1064 0.7373 H 0 0 0 0 0 0 1.2003 -1.8441 0.4281 H 0 0 0 0 0 0 -1.0434 -1.6719 1.1318 H 0 0 0 0 0 0 -2.7423 1.4731 -0.2545 H 0 0 0 0 0 0 -3.4247 1.6796 1.3456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04400976 > -24.0866 > 9.43468e-05 > 1 > ZINC04400976-5442 $$$$ ZINC04402070 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.8324 -2.5034 -2.6247 C 0 0 0 0 0 0 -6.0698 -3.9225 -3.1364 C 0 0 0 0 0 0 -5.6047 -5.0285 -2.3770 C 0 0 0 0 0 0 -5.8298 -6.3446 -2.8461 C 0 0 0 0 0 0 -6.4941 -6.5621 -4.0656 C 0 0 0 0 0 0 -6.9486 -5.4678 -4.8212 C 0 0 0 0 0 0 -6.7440 -4.1529 -4.3637 C 0 0 0 0 0 0 -7.3411 -2.8547 -5.3372 Cl 0 0 0 0 0 0 -4.9640 -4.7678 -1.1347 N 0 0 0 0 0 0 -4.0531 -5.5019 -0.4686 C 0 0 0 0 0 0 -3.6460 -6.6048 -0.8280 O 0 0 0 0 0 0 -3.5069 -4.8907 0.8263 C 0 0 0 0 0 0 -2.7162 -3.6343 0.5562 C 0 0 0 0 0 0 -3.3854 -2.5474 0.3691 N 0 0 0 0 0 0 -2.7539 -1.3820 0.0954 N 0 0 0 0 0 0 -3.3873 -0.2650 -0.2902 C 0 0 0 0 0 0 -4.6109 -0.1789 -0.3946 O 0 0 0 0 0 0 -2.5049 0.9240 -0.5310 C 0 0 0 0 0 0 -1.2122 0.7778 -1.0893 C 0 0 0 0 0 0 -0.4064 1.9107 -1.3176 C 0 0 0 0 0 0 -0.8892 3.1943 -1.0003 C 0 0 0 0 0 0 -2.1808 3.3483 -0.4646 C 0 0 0 0 0 0 -2.9877 2.2174 -0.2350 C 0 0 0 0 0 0 -2.6427 4.5965 -0.1729 O 0 0 0 0 0 0 -1.2077 -3.7367 0.4999 C 0 0 0 0 0 0 -6.0972 -1.7310 -3.3440 H 0 0 0 0 0 0 -6.4159 -2.3217 -1.7219 H 0 0 0 0 0 0 -4.7792 -2.3562 -2.3849 H 0 0 0 0 0 0 -5.5063 -7.2047 -2.2780 H 0 0 0 0 0 0 -6.6588 -7.5699 -4.4177 H 0 0 0 0 0 0 -7.4621 -5.6352 -5.7567 H 0 0 0 0 0 0 -5.1186 -3.8439 -0.7550 H 0 0 0 0 0 0 -2.8942 -5.6244 1.3512 H 0 0 0 0 0 0 -4.3502 -4.6732 1.4831 H 0 0 0 0 0 0 -1.7503 -1.3792 0.1823 H 0 0 0 0 0 0 -0.8319 -0.1961 -1.3617 H 0 0 0 0 0 0 0.5801 1.8001 -1.7440 H 0 0 0 0 0 0 -0.2731 4.0642 -1.1777 H 0 0 0 0 0 0 -3.9833 2.3284 0.1714 H 0 0 0 0 0 0 -3.5369 4.6070 0.1322 H 0 0 0 0 0 0 -0.8183 -4.0986 1.4518 H 0 0 0 0 0 0 -0.9098 -4.4531 -0.2666 H 0 0 0 0 0 0 -0.6999 -2.7998 0.2785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04402070 > -0.344007 > 6.81071e-05 > 1 > ZINC04402070-5443 $$$$ ZINC04403362 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.2911 1.1372 -8.6805 C 0 0 0 0 0 0 -5.1018 1.9939 -7.5796 C 0 0 0 0 0 0 -3.8938 2.7050 -7.4394 C 0 0 0 0 0 0 -2.8613 2.5586 -8.3920 C 0 0 0 0 0 0 -3.0641 1.7041 -9.4977 C 0 0 0 0 0 0 -4.2724 0.9943 -9.6416 C 0 0 0 0 0 0 -1.5970 3.2943 -8.2559 C 0 0 0 0 0 0 -0.7135 3.4382 -7.1401 C 0 0 0 0 0 0 0.2781 4.2257 -7.4837 N 0 0 0 0 0 0 0.5936 5.1335 -9.3301 H 0 0 0 0 0 0 -0.0023 4.5331 -8.7748 N 0 0 3 0 0 0 -1.1340 3.9815 -9.2728 N 0 0 0 0 0 0 -0.8486 2.7803 -5.8312 C 0 0 0 0 0 0 -1.4670 1.6661 -5.6679 N 0 0 0 0 0 0 -1.5285 1.1712 -4.4079 N 0 0 0 0 0 0 -2.1690 0.0448 -4.0619 C 0 0 0 0 0 0 -2.7783 -0.6642 -4.8595 O 0 0 0 0 0 0 -2.1237 -0.3578 -2.5859 C 0 0 0 0 0 0 -1.2552 0.8165 -1.4915 S 0 0 0 0 0 0 -1.4476 -0.0424 0.0929 C 0 0 0 0 0 0 -0.7837 0.7723 1.1852 C 0 0 0 0 0 0 0.5779 0.5675 1.4944 C 0 0 0 0 0 0 1.1962 1.3311 2.5042 C 0 0 0 0 0 0 0.4577 2.3032 3.2053 C 0 0 0 0 0 0 -0.8995 2.5136 2.8960 C 0 0 0 0 0 0 -1.5197 1.7511 1.8865 C 0 0 0 0 0 0 1.2940 3.3339 4.5677 Br 0 0 0 0 0 0 -6.2155 0.5880 -8.7859 H 0 0 0 0 0 0 -5.8807 2.1020 -6.8392 H 0 0 0 0 0 0 -3.7580 3.3584 -6.5908 H 0 0 0 0 0 0 -2.2842 1.5909 -10.2366 H 0 0 0 0 0 0 -4.4148 0.3375 -10.4873 H 0 0 0 0 0 0 -0.4028 3.2901 -4.9759 H 0 0 0 0 0 0 -1.0586 1.6945 -3.6811 H 0 0 0 0 0 0 -1.6435 -1.3340 -2.5154 H 0 0 0 0 0 0 -3.1488 -0.4802 -2.2356 H 0 0 0 0 0 0 -2.5067 -0.1787 0.3157 H 0 0 0 0 0 0 -0.9962 -1.0338 0.0356 H 0 0 0 0 0 0 1.1536 -0.1709 0.9552 H 0 0 0 0 0 0 2.2384 1.1759 2.7416 H 0 0 0 0 0 0 -1.4612 3.2635 3.4332 H 0 0 0 0 0 0 -2.5595 1.9243 1.6493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04403362 > 33.2801 > 0.00010862 > 1 > ZINC04403362-5444 $$$$ ZINC04405041 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6743 5.2701 -1.2203 C 0 0 0 0 0 0 2.0705 5.0379 -0.6664 C 0 0 0 0 0 0 3.0654 6.0156 -0.8804 C 0 0 0 0 0 0 4.3678 5.8287 -0.3814 C 0 0 0 0 0 0 4.6807 4.6618 0.3385 C 0 0 0 0 0 0 3.6928 3.6835 0.5566 C 0 0 0 0 0 0 2.3844 3.8565 0.0512 C 0 0 0 0 0 0 1.4184 2.9412 0.2719 N 0 0 0 0 0 0 1.3519 1.5689 0.2636 C 0 0 0 0 0 0 0.1207 1.1084 0.3610 N 0 0 0 0 0 0 0.0832 -0.2211 0.3545 C 0 0 0 0 0 0 1.1076 -1.0622 0.2535 N 0 0 0 0 0 0 2.2502 -0.4224 0.1532 C 0 0 0 0 0 0 2.4743 0.8728 0.1584 N 0 0 0 0 0 0 3.3480 -1.2127 0.0376 N 0 0 0 0 0 0 -1.2895 -0.8482 0.4030 C 0 0 0 0 0 0 -1.8179 -1.0185 -0.9008 O 0 0 0 0 0 0 -3.0398 -1.5207 -1.0271 C 0 0 0 0 0 0 -3.7657 -1.8521 -0.0895 O 0 0 0 0 0 0 -3.4553 -1.6491 -2.4945 C 0 0 0 0 0 0 -5.1615 -2.2487 -2.7066 S 0 0 0 0 0 0 -5.3806 -2.6160 -4.4234 C 0 0 0 0 0 0 -4.6128 -1.9518 -5.4047 C 0 0 0 0 0 0 -4.7972 -2.2508 -6.7694 C 0 0 0 0 0 0 -5.7504 -3.2120 -7.1582 C 0 0 0 0 0 0 -6.5209 -3.8719 -6.1809 C 0 0 0 0 0 0 -6.3397 -3.5755 -4.8162 C 0 0 0 0 0 0 -7.0892 -4.2216 -3.8911 F 0 0 0 0 0 0 -0.0456 5.3654 -0.4073 H 0 0 0 0 0 0 0.6289 6.1800 -1.8188 H 0 0 0 0 0 0 0.3745 4.4370 -1.8569 H 0 0 0 0 0 0 2.8354 6.9167 -1.4299 H 0 0 0 0 0 0 5.1255 6.5806 -0.5492 H 0 0 0 0 0 0 5.6776 4.5147 0.7267 H 0 0 0 0 0 0 3.9503 2.7978 1.1185 H 0 0 0 0 0 0 0.4925 3.3299 0.2545 H 0 0 0 0 0 0 3.2396 -2.1879 0.2582 H 0 0 0 0 0 0 4.2430 -0.7732 0.1728 H 0 0 0 0 0 0 -1.2283 -1.8134 0.9082 H 0 0 0 0 0 0 -1.9518 -0.2147 0.9955 H 0 0 0 0 0 0 -3.3507 -0.6767 -2.9744 H 0 0 0 0 0 0 -2.7717 -2.3390 -2.9889 H 0 0 0 0 0 0 -3.8866 -1.2050 -5.1253 H 0 0 0 0 0 0 -4.2090 -1.7398 -7.5185 H 0 0 0 0 0 0 -5.8937 -3.4419 -8.2045 H 0 0 0 0 0 0 -7.2552 -4.6083 -6.4716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04405041 > -214.778 > 0.000123222 > 1 > ZINC04405041-5445 $$$$ ZINC04406533 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.7327 -2.3067 16.0374 C 0 0 0 0 0 0 2.9097 -1.9968 14.5822 C 0 0 0 0 0 0 1.9210 -1.9675 13.5591 C 0 0 0 0 0 0 2.6427 -1.6270 12.4494 C 0 0 0 0 0 0 3.9715 -1.4808 12.8016 N 0 0 0 0 0 0 4.1191 -1.6947 14.1288 N 0 0 0 0 0 0 5.0906 -1.1375 12.0037 C 0 0 0 0 0 0 5.2796 -1.7302 10.7349 C 0 0 0 0 0 0 6.3893 -1.3740 9.9435 C 0 0 0 0 0 0 7.3192 -0.4288 10.4184 C 0 0 0 0 0 0 7.1433 0.1549 11.6881 C 0 0 0 0 0 0 6.0338 -0.2013 12.4798 C 0 0 0 0 0 0 2.1938 -1.4066 11.1882 N 0 0 0 0 0 0 0.9907 -1.6553 10.6480 C 0 0 0 0 0 0 0.0428 -2.1456 11.2570 O 0 0 0 0 0 0 0.8213 -1.2931 9.1730 C 0 0 0 0 0 0 2.3608 -0.7808 8.3299 S 0 0 0 0 0 0 1.7010 -0.4425 6.7395 C 0 0 0 0 0 0 2.5006 0.0248 5.7709 N 0 0 0 0 0 0 3.4829 0.2049 5.8915 H 0 0 0 0 0 0 1.7183 0.1957 4.6419 C 0 0 0 0 0 0 1.9638 0.6453 3.3332 C 0 0 0 0 0 0 0.9052 0.6951 2.4049 C 0 0 0 0 0 0 -0.3931 0.2886 2.8117 C 0 0 0 0 0 0 -0.6295 -0.1613 4.1288 C 0 0 0 0 0 0 0.4221 -0.2148 5.0644 C 0 0 0 0 0 0 0.4287 -0.6139 6.3893 N 0 0 0 0 0 0 1.2170 1.1449 1.1427 O 0 0 0 0 0 0 0.1773 1.2104 0.1774 C 0 0 0 0 0 0 3.3546 -3.1511 16.3348 H 0 0 0 0 0 0 3.0117 -1.4530 16.6549 H 0 0 0 0 0 0 1.6972 -2.5591 16.2647 H 0 0 0 0 0 0 0.8600 -2.1557 13.6373 H 0 0 0 0 0 0 4.5857 -2.4737 10.3706 H 0 0 0 0 0 0 6.5327 -1.8337 8.9764 H 0 0 0 0 0 0 8.1738 -0.1589 9.8144 H 0 0 0 0 0 0 7.8607 0.8725 12.0591 H 0 0 0 0 0 0 5.9012 0.2426 13.4564 H 0 0 0 0 0 0 2.8698 -1.0211 10.5446 H 0 0 0 0 0 0 0.0881 -0.4889 9.1025 H 0 0 0 0 0 0 0.3993 -2.1546 8.6541 H 0 0 0 0 0 0 2.9511 0.9536 3.0268 H 0 0 0 0 0 0 -1.2291 0.3127 2.1288 H 0 0 0 0 0 0 -1.6171 -0.4693 4.4341 H 0 0 0 0 0 0 -0.6136 1.8938 0.4893 H 0 0 0 0 0 0 -0.2497 0.2254 -0.0157 H 0 0 0 0 0 0 0.5828 1.5835 -0.7630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04406533 > -41.3586 > 9.64479e-05 > 1 > ZINC04406533-5446 $$$$ ZINC04406686 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2989 2.8421 -2.5403 C 0 0 0 0 0 0 0.9903 2.9466 -1.7748 C 0 0 0 0 0 0 -0.0512 2.0438 -2.0686 C 0 0 0 0 0 0 -1.2740 2.1153 -1.3765 C 0 0 0 0 0 0 -1.4766 3.0988 -0.3808 C 0 0 0 0 0 0 -0.4295 4.0010 -0.0885 C 0 0 0 0 0 0 0.8090 3.9271 -0.7696 C 0 0 0 0 0 0 1.8747 4.8335 -0.5206 N 0 0 0 0 0 0 2.1644 5.5382 0.5863 C 0 0 0 0 0 0 1.5041 5.5120 1.6215 O 0 0 0 0 0 0 3.4127 6.4168 0.5234 C 0 0 0 0 0 0 4.5505 6.0302 -0.8544 S 0 0 0 0 0 0 5.7992 7.2149 -0.5133 C 0 0 0 0 0 0 6.9302 7.2186 -1.2331 N 0 0 0 0 0 0 7.1215 6.5669 -1.9753 H 0 0 0 0 0 0 7.7193 8.2492 -0.7512 C 0 0 0 0 0 0 8.9903 8.7529 -1.0801 C 0 0 0 0 0 0 9.4957 9.8493 -0.3547 C 0 0 0 0 0 0 8.7337 10.4267 0.6829 C 0 0 0 0 0 0 7.4579 9.9139 1.0061 C 0 0 0 0 0 0 6.9316 8.8168 0.2934 C 0 0 0 0 0 0 5.7257 8.1533 0.4275 N 0 0 0 0 0 0 11.0502 10.4857 -0.7377 Cl 0 0 0 0 0 0 -2.7641 3.2122 0.3634 C 0 0 0 0 0 0 -2.9961 4.0842 1.2020 O 0 0 0 0 0 0 -3.6548 2.2621 0.0221 O 0 0 0 0 0 0 -4.9227 2.2448 0.6537 C 0 0 0 0 0 0 2.4742 3.7476 -3.1215 H 0 0 0 0 0 0 3.1330 2.7005 -1.8521 H 0 0 0 0 0 0 2.2903 1.9977 -3.2300 H 0 0 0 0 0 0 0.0798 1.2875 -2.8289 H 0 0 0 0 0 0 -2.0537 1.4095 -1.6247 H 0 0 0 0 0 0 -0.5958 4.7582 0.6647 H 0 0 0 0 0 0 2.5745 4.9067 -1.2431 H 0 0 0 0 0 0 3.0925 7.4563 0.4472 H 0 0 0 0 0 0 3.9502 6.3178 1.4673 H 0 0 0 0 0 0 9.5797 8.3175 -1.8717 H 0 0 0 0 0 0 9.1341 11.2678 1.2317 H 0 0 0 0 0 0 6.8739 10.3541 1.7995 H 0 0 0 0 0 0 -5.5193 1.4184 0.2680 H 0 0 0 0 0 0 -4.8176 2.1162 1.7318 H 0 0 0 0 0 0 -5.4631 3.1734 0.4652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04406686 > -42.7924 > 0.000126568 > 1 > ZINC04406686-5447 $$$$ ZINC04408179 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.4109 -2.3650 -6.8386 C 0 0 0 0 0 0 1.8015 -3.6729 -6.2980 C 0 0 2 0 0 0 2.5794 -4.2238 -5.7674 H 0 0 0 0 0 0 1.3461 -4.5762 -7.4315 C 0 0 0 0 0 0 0.2232 -4.0667 -8.0856 N 0 0 0 0 0 0 -0.1948 -3.2146 -7.7520 H 0 0 0 0 0 0 -0.3545 -4.6822 -9.1244 C 0 0 0 0 0 0 -1.3475 -4.2272 -9.6889 O 0 0 0 0 0 0 0.2968 -5.9676 -9.5507 C 0 0 0 0 0 0 -0.2010 -6.7219 -10.6339 C 0 0 0 0 0 0 0.4346 -7.9231 -11.0038 C 0 0 0 0 0 0 1.5654 -8.3688 -10.2919 C 0 0 0 0 0 0 2.0636 -7.6165 -9.2098 C 0 0 0 0 0 0 1.4356 -6.4126 -8.8305 C 0 0 0 0 0 0 1.9535 -5.6794 -7.7482 N 0 0 0 0 0 0 0.4624 -3.3148 -5.1083 S 0 0 0 0 0 0 1.3833 -2.9941 -3.6334 C 0 0 0 0 0 0 2.7158 -2.9546 -3.5555 N 0 0 0 0 0 0 3.0062 -2.6548 -2.2454 N 0 0 0 0 0 0 1.8239 -2.5362 -1.6386 C 0 0 0 0 0 0 0.7714 -2.7537 -2.4565 N 0 0 0 0 0 0 -0.6519 -2.7174 -2.1594 C 0 0 0 0 0 0 1.6811 -2.1922 -0.1853 C 0 0 0 0 0 0 0.9189 -0.9250 0.0570 C 0 0 0 0 0 0 -0.1403 -0.7333 0.9085 C 0 0 0 0 0 0 -0.6384 0.6023 0.8917 C 0 0 0 0 0 0 0.0509 1.4136 0.0299 C 0 0 0 0 0 0 1.3316 0.5533 -0.7768 S 0 0 0 0 0 0 1.6738 -1.7572 -7.3636 H 0 0 0 0 0 0 2.8230 -1.7564 -6.0337 H 0 0 0 0 0 0 3.2270 -2.5718 -7.5324 H 0 0 0 0 0 0 -1.0693 -6.3780 -11.1785 H 0 0 0 0 0 0 0.0545 -8.5019 -11.8333 H 0 0 0 0 0 0 2.0530 -9.2900 -10.5755 H 0 0 0 0 0 0 2.9318 -7.9663 -8.6698 H 0 0 0 0 0 0 -1.0316 -1.7092 -2.3274 H 0 0 0 0 0 0 -1.1933 -3.4150 -2.7983 H 0 0 0 0 0 0 -0.8320 -2.9978 -1.1222 H 0 0 0 0 0 0 2.6768 -2.1017 0.2505 H 0 0 0 0 0 0 1.2015 -3.0289 0.3223 H 0 0 0 0 0 0 -0.5743 -1.4970 1.5381 H 0 0 0 0 0 0 -1.4711 0.9163 1.5053 H 0 0 0 0 0 0 -0.1070 2.4626 -0.1787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC04408179 > 2_R_16_4_1_3 > -26.473 > 8.22258e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC04408179-5448 $$$$ ZINC04408179 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.3645 -1.7710 -7.6978 C 0 0 0 0 0 0 1.1956 -2.7659 -6.8691 C 0 0 2 0 0 0 2.1400 -2.2858 -6.6055 H 0 0 0 0 0 0 1.5391 -4.0008 -7.6823 C 0 0 0 0 0 0 2.7489 -4.2101 -8.1065 N 0 0 0 0 0 0 -0.4412 -4.6086 -7.5031 H 0 0 0 0 0 0 2.9848 -5.3679 -8.8599 C 0 0 0 0 0 0 4.0949 -5.6573 -9.3049 O 0 0 0 0 0 0 1.8190 -6.3029 -9.1360 C 0 0 0 0 0 0 1.9735 -7.4891 -9.8861 C 0 0 0 0 0 0 0.8638 -8.3280 -10.1143 C 0 0 0 0 0 0 -0.4016 -7.9871 -9.5951 C 0 0 0 0 0 0 -0.5655 -6.8055 -8.8455 C 0 0 0 0 0 0 0.5454 -5.9682 -8.6202 C 0 0 0 0 0 0 0.4533 -4.8310 -7.9152 N 0 0 0 0 0 0 0.3328 -3.1827 -5.3183 S 0 0 0 0 0 0 1.0256 -1.9604 -4.2506 C 0 0 0 0 0 0 1.3212 -0.7133 -4.6237 N 0 0 0 0 0 0 1.8089 -0.0933 -3.4966 N 0 0 0 0 0 0 1.7600 -1.0169 -2.5344 C 0 0 0 0 0 0 1.2884 -2.2112 -2.9529 N 0 0 0 0 0 0 1.0952 -3.4431 -2.2048 C 0 0 0 0 0 0 2.1908 -0.7503 -1.1224 C 0 0 0 0 0 0 1.1000 -0.9512 -0.1148 C 0 0 0 0 0 0 1.1498 -1.6940 1.0383 C 0 0 0 0 0 0 -0.0738 -1.6765 1.7696 C 0 0 0 0 0 0 -1.0403 -0.9164 1.1663 C 0 0 0 0 0 0 -0.4650 -0.2013 -0.3132 S 0 0 0 0 0 0 -0.6043 -2.1834 -7.9792 H 0 0 0 0 0 0 0.1819 -0.8507 -7.1429 H 0 0 0 0 0 0 0.8881 -1.4953 -8.6142 H 0 0 0 0 0 0 2.9402 -7.7585 -10.2872 H 0 0 0 0 0 0 0.9850 -9.2352 -10.6890 H 0 0 0 0 0 0 -1.2481 -8.6342 -9.7733 H 0 0 0 0 0 0 -1.5405 -6.5553 -8.4535 H 0 0 0 0 0 0 0.0932 -3.4526 -1.7751 H 0 0 0 0 0 0 1.2134 -4.3082 -2.8574 H 0 0 0 0 0 0 1.8284 -3.5199 -1.4028 H 0 0 0 0 0 0 2.5553 0.2756 -1.0577 H 0 0 0 0 0 0 3.0426 -1.3909 -0.8949 H 0 0 0 0 0 0 2.0129 -2.2465 1.3813 H 0 0 0 0 0 0 -0.1985 -2.2125 2.7000 H 0 0 0 0 0 0 -2.0514 -0.7252 1.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC04408179 > 2_R_16_4_1_3 > -18.3902 > 0.000116061 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC04408179-5449 $$$$ ZINC04408179 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.9377 -2.5689 -6.3497 C 0 0 0 0 0 0 1.5477 -4.0170 -6.0148 C 0 0 2 0 0 0 2.4327 -4.5440 -5.6559 H 0 0 0 0 0 0 1.0715 -4.7501 -7.2613 C 0 0 0 0 0 0 -0.1487 -4.4689 -7.7096 N 0 0 0 0 0 0 -2.0605 -5.3545 -9.9855 H 0 0 0 0 0 0 -0.5534 -5.0775 -8.8275 C 0 0 0 0 0 0 -1.8129 -4.8002 -9.2686 O 0 0 0 0 0 0 0.2810 -5.9695 -9.5265 C 0 0 0 0 0 0 -0.1059 -6.6284 -10.7171 C 0 0 0 0 0 0 0.7938 -7.5040 -11.3553 C 0 0 0 0 0 0 2.0725 -7.7187 -10.8091 C 0 0 0 0 0 0 2.4487 -7.0555 -9.6258 C 0 0 0 0 0 0 1.5656 -6.1772 -8.9706 C 0 0 0 0 0 0 1.9487 -5.5563 -7.8473 N 0 0 0 0 0 0 0.2757 -4.1084 -4.7062 S 0 0 0 0 0 0 1.2291 -3.6109 -3.3134 C 0 0 0 0 0 0 2.5541 -3.7447 -3.2071 N 0 0 0 0 0 0 2.8861 -3.2176 -1.9808 N 0 0 0 0 0 0 1.7325 -2.8149 -1.4445 C 0 0 0 0 0 0 0.6583 -3.0525 -2.2273 N 0 0 0 0 0 0 -0.7459 -2.7615 -1.9852 C 0 0 0 0 0 0 1.6412 -2.1576 -0.0993 C 0 0 0 0 0 0 1.0739 -0.7716 -0.1497 C 0 0 0 0 0 0 0.0523 -0.2552 0.6076 C 0 0 0 0 0 0 -0.2438 1.1042 0.2970 C 0 0 0 0 0 0 0.5596 1.6087 -0.6910 C 0 0 0 0 0 0 1.7016 0.4233 -1.2584 S 0 0 0 0 0 0 1.0784 -2.0138 -6.7267 H 0 0 0 0 0 0 2.3266 -2.0431 -5.4787 H 0 0 0 0 0 0 2.7090 -2.5509 -7.1197 H 0 0 0 0 0 0 -1.0785 -6.4733 -11.1566 H 0 0 0 0 0 0 0.5059 -8.0117 -12.2668 H 0 0 0 0 0 0 2.7654 -8.3895 -11.2967 H 0 0 0 0 0 0 3.4271 -7.2117 -9.1987 H 0 0 0 0 0 0 -0.9838 -1.7730 -2.3790 H 0 0 0 0 0 0 -1.3782 -3.5022 -2.4750 H 0 0 0 0 0 0 -0.9618 -2.7825 -0.9177 H 0 0 0 0 0 0 2.6390 -2.1223 0.3394 H 0 0 0 0 0 0 1.0429 -2.7914 0.5550 H 0 0 0 0 0 0 -0.4914 -0.7997 1.3663 H 0 0 0 0 0 0 -1.0234 1.6559 0.8031 H 0 0 0 0 0 0 0.5574 2.6012 -1.1196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC04408179 > 2_R_16_4_1_3 > -111.193 > 7.08385e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC04408179-5450 $$$$ ZINC04409083 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.7659 -6.0923 -0.3105 C 0 0 0 0 0 0 -2.8181 -5.0471 -0.0774 C 0 0 0 0 0 0 -4.0189 -5.4410 0.1879 N 0 0 0 0 0 0 -4.9841 -4.5190 0.4341 N 0 0 0 0 0 0 -6.2924 -4.7761 0.5635 C 0 0 0 0 0 0 -6.7697 -5.9084 0.5901 O 0 0 0 0 0 0 -7.2070 -3.5569 0.6960 C 0 0 0 0 0 0 -6.5687 -2.0595 -0.1312 S 0 0 0 0 0 0 -7.7939 -0.8428 0.4244 C 0 0 0 0 0 0 -7.4518 0.5226 -0.1511 C 0 0 0 0 0 0 -6.3349 1.2154 0.3656 C 0 0 0 0 0 0 -5.9867 2.4851 -0.1324 C 0 0 0 0 0 0 -6.7551 3.0744 -1.1529 C 0 0 0 0 0 0 -7.8653 2.3875 -1.6792 C 0 0 0 0 0 0 -8.2160 1.1143 -1.1876 C 0 0 0 0 0 0 -9.5781 0.3108 -1.8844 Cl 0 0 0 0 0 0 -2.4306 -3.6234 -0.1875 C 0 0 0 0 0 0 -1.3997 -3.1055 0.6235 C 0 0 0 0 0 0 -1.0483 -1.7452 0.5374 C 0 0 0 0 0 0 -1.7304 -0.8900 -0.3490 C 0 0 0 0 0 0 -2.7712 -1.3927 -1.1666 C 0 0 0 0 0 0 -3.0910 -2.7646 -1.0953 C 0 0 0 0 0 0 -3.5279 -0.6029 -2.0767 N 0 0 0 0 0 0 -3.6029 0.7330 -2.2009 C 0 0 0 0 0 0 -2.9817 1.5430 -1.5178 O 0 0 0 0 0 0 -4.5489 1.2398 -3.2803 C 0 0 0 0 0 0 -0.9561 -6.0021 0.4127 H 0 0 0 0 0 0 -2.1758 -7.0996 -0.2227 H 0 0 0 0 0 0 -1.3413 -5.9927 -1.3093 H 0 0 0 0 0 0 -4.6882 -3.5524 0.4140 H 0 0 0 0 0 0 -8.1863 -3.8026 0.2840 H 0 0 0 0 0 0 -7.3470 -3.3532 1.7576 H 0 0 0 0 0 0 -8.7938 -1.1723 0.1454 H 0 0 0 0 0 0 -7.7775 -0.7844 1.5132 H 0 0 0 0 0 0 -5.7312 0.7679 1.1422 H 0 0 0 0 0 0 -5.1199 2.9996 0.2592 H 0 0 0 0 0 0 -6.4854 4.0471 -1.5382 H 0 0 0 0 0 0 -8.4508 2.8365 -2.4681 H 0 0 0 0 0 0 -0.8807 -3.7455 1.3229 H 0 0 0 0 0 0 -0.2580 -1.3506 1.1596 H 0 0 0 0 0 0 -1.4330 0.1474 -0.3821 H 0 0 0 0 0 0 -3.8734 -3.1680 -1.7234 H 0 0 0 0 0 0 -4.1493 -1.1150 -2.6823 H 0 0 0 0 0 0 -4.5839 2.3295 -3.2724 H 0 0 0 0 0 0 -4.2155 0.9166 -4.2661 H 0 0 0 0 0 0 -5.5592 0.8683 -3.1075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04409083 > 2.12029 > 0.000111096 > 1 > ZINC04409083-5451 $$$$ ZINC04411047 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.5751 -1.9224 -1.2276 C 0 0 0 0 0 0 2.8872 -0.8832 -0.3451 C 0 0 0 0 0 0 3.1732 -0.8451 1.0452 C 0 0 0 0 0 0 2.5435 0.1224 1.8637 C 0 0 0 0 0 0 1.6243 1.0319 1.3127 C 0 0 0 0 0 0 1.3342 0.9894 -0.0617 C 0 0 0 0 0 0 1.9606 0.0419 -0.8924 C 0 0 0 0 0 0 1.5647 0.0534 -2.5755 Cl 0 0 0 0 0 0 4.1295 -1.7632 1.5594 N 0 0 0 0 0 0 4.2463 -2.2737 2.7995 C 0 0 0 0 0 0 3.5323 -1.9669 3.7521 O 0 0 0 0 0 0 5.3574 -3.3092 3.0024 C 0 0 0 0 0 0 5.0805 -4.5756 2.2306 C 0 0 0 0 0 0 5.3531 -4.5671 0.9698 N 0 0 0 0 0 0 5.1149 -5.6535 0.1995 N 0 0 0 0 0 0 5.2274 -5.6517 -1.1362 C 0 0 0 0 0 0 5.5493 -4.6645 -1.7954 O 0 0 0 0 0 0 4.9189 -6.9593 -1.8026 C 0 0 0 0 0 0 3.7116 -7.6297 -1.4920 C 0 0 0 0 0 0 3.3634 -8.8222 -2.1544 C 0 0 0 0 0 0 4.2141 -9.3505 -3.1416 C 0 0 0 0 0 0 5.4159 -8.6894 -3.4584 C 0 0 0 0 0 0 5.7852 -7.4996 -2.7915 C 0 0 0 0 0 0 7.0785 -6.8758 -3.1239 N 0 3 0 0 0 0 7.3269 -6.6879 -4.3097 O 0 0 0 0 0 0 7.8651 -6.6641 -2.2060 O 0 5 0 0 0 0 4.4876 -5.7519 2.9747 C 0 0 0 0 0 0 3.4365 -2.9222 -0.8159 H 0 0 0 0 0 0 3.1947 -1.9501 -2.2467 H 0 0 0 0 0 0 4.6455 -1.7237 -1.2860 H 0 0 0 0 0 0 2.7598 0.1883 2.9202 H 0 0 0 0 0 0 1.1460 1.7652 1.9454 H 0 0 0 0 0 0 0.6299 1.6903 -0.4855 H 0 0 0 0 0 0 4.7315 -2.1910 0.8695 H 0 0 0 0 0 0 6.3007 -2.8674 2.6786 H 0 0 0 0 0 0 5.4716 -3.5243 4.0654 H 0 0 0 0 0 0 4.8440 -6.4967 0.6802 H 0 0 0 0 0 0 3.0285 -7.2163 -0.7631 H 0 0 0 0 0 0 2.4351 -9.3235 -1.9180 H 0 0 0 0 0 0 3.9450 -10.2608 -3.6588 H 0 0 0 0 0 0 6.0718 -9.0981 -4.2142 H 0 0 0 0 0 0 3.5442 -5.4630 3.4396 H 0 0 0 0 0 0 4.2864 -6.6230 2.3541 H 0 0 0 0 0 0 5.1589 -6.0705 3.7725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04411047 > 7.18721 > 8.19994e-05 > 1 > ZINC04411047-5452 $$$$ ZINC04411591 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.2429 2.7314 2.8868 C 0 0 0 0 0 0 -1.0216 2.0440 2.4813 C 0 0 0 0 0 0 -1.1707 1.0866 1.5080 C 0 0 0 0 0 0 -2.8238 0.5510 1.3614 S 0 0 0 0 0 0 -3.2519 1.6713 2.6535 C 0 0 0 0 0 0 -2.2178 2.3687 3.1272 N 0 0 0 0 0 0 -4.5233 1.8978 3.2143 N 0 0 0 0 0 0 -5.6896 1.3140 2.9024 C 0 0 0 0 0 0 -5.8244 0.4557 2.0341 O 0 0 0 0 0 0 -6.9194 1.7716 3.6874 C 0 0 0 0 0 0 -6.5607 2.8713 5.1016 S 0 0 0 0 0 0 -8.2135 3.2548 5.5866 C 0 0 0 0 0 0 -9.2958 2.6261 5.1259 N 0 0 0 0 0 0 -10.3655 3.2416 5.7327 N 0 0 0 0 0 0 -9.8449 4.1864 6.5209 C 0 0 0 0 0 0 -8.4974 4.2293 6.4713 N 0 0 0 0 0 0 -7.5953 5.1417 7.1515 C 0 0 0 0 0 0 -7.5353 6.4593 6.4566 C 0 0 0 0 0 0 -8.2060 7.6401 6.6152 C 0 0 0 0 0 0 -7.7089 8.5189 5.6133 C 0 0 0 0 0 0 -6.7739 7.8067 4.9171 C 0 0 0 0 0 0 -6.6587 6.5470 5.4185 O 0 0 0 0 0 0 -10.6745 5.0787 7.3189 C 0 0 0 0 0 0 -10.6478 5.1791 8.7365 C 0 0 0 0 0 0 -11.5702 6.1418 9.0399 C 0 0 0 0 0 0 -12.1532 6.6343 7.9073 O 0 0 0 0 0 0 -11.6004 5.9683 6.8531 C 0 0 0 0 0 0 -12.0891 6.3454 5.4957 C 0 0 0 0 0 0 1.0934 2.3880 2.2981 H 0 0 0 0 0 0 0.4707 2.5448 3.9364 H 0 0 0 0 0 0 0.1626 3.8102 2.7530 H 0 0 0 0 0 0 -0.4142 0.6607 0.8667 H 0 0 0 0 0 0 -4.5595 2.5824 3.9537 H 0 0 0 0 0 0 -7.5875 2.2842 2.9943 H 0 0 0 0 0 0 -7.4487 0.8877 4.0454 H 0 0 0 0 0 0 -7.9274 5.2726 8.1803 H 0 0 0 0 0 0 -6.6006 4.7007 7.2107 H 0 0 0 0 0 0 -8.9671 7.8433 7.3556 H 0 0 0 0 0 0 -8.0003 9.5418 5.4228 H 0 0 0 0 0 0 -6.1309 8.0298 4.0773 H 0 0 0 0 0 0 -10.0450 4.6208 9.4372 H 0 0 0 0 0 0 -11.9248 6.5778 9.9632 H 0 0 0 0 0 0 -12.2965 5.4559 4.9000 H 0 0 0 0 0 0 -13.0063 6.9312 5.5564 H 0 0 0 0 0 0 -11.3411 6.9376 4.9686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04411591 > -38.224 > 0.000159553 > 1 > ZINC04411591-5453 $$$$ ZINC04414254 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.5681 8.6741 3.3627 C 0 0 0 0 0 0 -5.0675 8.3571 1.9406 C 0 0 1 0 0 0 -6.0295 7.8433 1.9997 H 0 0 0 0 0 0 -5.3221 9.6455 1.1403 C 0 0 0 0 0 0 -6.0392 10.5165 1.6278 O 0 0 0 0 0 0 -4.7143 9.7219 -0.0576 N 0 0 0 0 0 0 -4.7473 10.7397 -1.0374 C 0 0 0 0 0 0 -3.8691 10.5503 -2.1255 C 0 0 0 0 0 0 -3.8305 11.5056 -3.1587 C 0 0 0 0 0 0 -4.6738 12.6247 -3.0805 C 0 0 0 0 0 0 -5.5217 12.7356 -1.9657 C 0 0 0 0 0 0 -5.5570 11.8179 -0.9787 N 0 0 0 0 0 0 -4.6667 13.8252 -4.3195 Cl 0 0 0 0 0 0 -4.1028 7.5563 1.2511 O 0 0 0 0 0 0 -4.0953 6.2107 1.3630 C 0 0 0 0 0 0 -4.8835 5.5870 2.0765 O 0 0 0 0 0 0 -3.0450 5.5570 0.5171 C 0 0 0 0 0 0 -2.1531 6.3636 -0.2292 C 0 0 0 0 0 0 -1.1654 5.7977 -1.0489 C 0 0 0 0 0 0 -1.0346 4.3946 -1.1409 C 0 0 0 0 0 0 -0.0442 3.8060 -1.9635 C 0 0 0 0 0 0 0.0766 2.4062 -2.0449 C 0 0 0 0 0 0 -0.7906 1.5830 -1.3060 C 0 0 0 0 0 0 -1.7787 2.1598 -0.4868 C 0 0 0 0 0 0 -1.9132 3.5655 -0.3946 C 0 0 0 0 0 0 -2.9141 4.1410 0.4309 C 0 0 0 0 0 0 -3.7445 3.3044 1.1327 O 0 0 0 0 0 0 -0.3501 6.6437 -1.7434 O 0 0 0 0 0 0 -5.2846 9.2966 3.9007 H 0 0 0 0 0 0 -4.4292 7.7640 3.9460 H 0 0 0 0 0 0 -3.6179 9.2084 3.3405 H 0 0 0 0 0 0 -4.1356 8.9250 -0.2641 H 0 0 0 0 0 0 -3.2193 9.6892 -2.1829 H 0 0 0 0 0 0 -3.1633 11.3809 -3.9988 H 0 0 0 0 0 0 -6.1895 13.5782 -1.8625 H 0 0 0 0 0 0 -2.2017 7.4408 -0.1869 H 0 0 0 0 0 0 0.6352 4.4101 -2.5435 H 0 0 0 0 0 0 0.8346 1.9624 -2.6744 H 0 0 0 0 0 0 -0.7010 0.5078 -1.3656 H 0 0 0 0 0 0 -2.4366 1.5104 0.0728 H 0 0 0 0 0 0 -4.3715 3.7730 1.6739 H 0 0 0 0 0 0 0.3200 6.1878 -2.2281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC04414254 > 2_S_14_4_1_3 > -29.1793 > 6.88395e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04414254-5454 $$$$ ZINC04414812 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7587 4.2291 -1.0616 C 0 0 0 0 0 0 0.6140 3.9085 -1.0760 C 0 0 0 0 0 0 1.0448 2.5757 -0.8565 C 0 0 0 0 0 0 0.0785 1.5707 -0.6410 C 0 0 0 0 0 0 -1.2913 1.8963 -0.6313 C 0 0 0 0 0 0 -1.7169 3.2223 -0.8354 C 0 0 0 0 0 0 -2.4955 0.6081 -0.3339 S 0 0 0 0 0 0 -3.7678 1.0553 -0.9229 O 0 0 0 0 0 0 -1.8940 -0.6577 -0.7830 O 0 0 0 0 0 0 -2.6054 0.6186 1.3308 N 0 0 0 0 0 0 -3.4472 -0.1652 1.9146 C 0 0 0 0 0 0 -4.3960 -1.1496 1.2472 C 0 0 0 0 0 0 -5.0119 -1.9585 2.3945 C 0 0 0 0 0 0 -4.8131 -1.0620 3.6143 C 0 0 0 0 0 0 -3.6593 -0.2569 3.2749 N 0 0 0 0 0 0 2.4084 2.1730 -0.8701 N 0 0 0 0 0 0 3.5289 2.9084 -0.7652 C 0 0 0 0 0 0 3.5529 4.1284 -0.6252 O 0 0 0 0 0 0 4.8553 2.1454 -0.8141 C 0 0 0 0 0 0 4.6950 0.3267 -0.8734 S 0 0 0 0 0 0 6.3090 -0.3685 -1.0626 C 0 0 0 0 0 0 6.4220 -1.7474 -1.3295 C 0 0 0 0 0 0 7.6920 -2.3370 -1.4855 C 0 0 0 0 0 0 8.8520 -1.5484 -1.3732 C 0 0 0 0 0 0 8.7429 -0.1711 -1.1043 C 0 0 0 0 0 0 7.4739 0.4215 -0.9479 C 0 0 0 0 0 0 10.0719 -2.1137 -1.5226 F 0 0 0 0 0 0 -1.0746 5.2491 -1.2270 H 0 0 0 0 0 0 1.3186 4.7051 -1.2647 H 0 0 0 0 0 0 0.3686 0.5431 -0.4756 H 0 0 0 0 0 0 -2.7721 3.4551 -0.8208 H 0 0 0 0 0 0 -5.1656 -0.5988 0.7049 H 0 0 0 0 0 0 -3.8762 -1.7986 0.5415 H 0 0 0 0 0 0 -4.4533 -2.8865 2.5261 H 0 0 0 0 0 0 -6.0568 -2.2184 2.2217 H 0 0 0 0 0 0 -4.6513 -1.6403 4.5249 H 0 0 0 0 0 0 -5.6756 -0.4110 3.7667 H 0 0 0 0 0 0 -3.2074 0.3128 3.9754 H 0 0 0 0 0 0 2.5880 1.1789 -0.9204 H 0 0 0 0 0 0 5.4063 2.4840 -1.6918 H 0 0 0 0 0 0 5.4381 2.4244 0.0640 H 0 0 0 0 0 0 5.5335 -2.3557 -1.4159 H 0 0 0 0 0 0 7.7802 -3.3935 -1.6910 H 0 0 0 0 0 0 9.6374 0.4277 -1.0175 H 0 0 0 0 0 0 7.4189 1.4777 -0.7381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04414812 > 10.6302 > 0.000145058 > 1 > ZINC04414812-5455 $$$$ ZINC04416362 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.6905 8.2916 -1.1160 C 0 0 0 0 0 0 -0.9084 6.8930 -1.6558 C 0 0 0 0 0 0 0.1559 6.1998 -2.2714 C 0 0 0 0 0 0 -0.0476 4.9007 -2.7780 C 0 0 0 0 0 0 -1.3150 4.2975 -2.6635 C 0 0 0 0 0 0 -2.3847 4.9889 -2.0618 C 0 0 0 0 0 0 -2.1794 6.2877 -1.5553 C 0 0 0 0 0 0 -1.5694 2.6364 -3.2922 S 0 0 0 0 0 0 -0.6050 2.3856 -4.3717 O 0 0 0 0 0 0 -3.0072 2.4241 -3.5142 O 0 0 0 0 0 0 -1.1079 1.6306 -1.9630 N 0 0 1 0 0 0 0.3162 1.5117 -1.6296 C 0 0 0 0 0 0 0.4097 1.8848 -0.1537 C 0 0 0 0 0 0 -0.9118 1.3781 0.4096 C 0 0 0 0 0 0 -1.9267 1.6023 -0.7286 C 0 0 2 0 0 0 -2.3789 2.5840 -0.5915 H 0 0 0 0 0 0 -3.0771 0.5775 -0.7057 C 0 0 0 0 0 0 -3.3910 0.0273 0.3500 O 0 0 0 0 0 0 -3.7049 0.3486 -1.8655 N 0 0 0 0 0 0 -4.7345 -0.5133 -2.0360 N 0 0 0 0 0 0 -5.2414 -0.5732 -3.2152 C 0 0 0 0 0 0 -6.3637 -1.4667 -3.5417 C 0 0 0 0 0 0 -6.9475 -2.3120 -2.5686 C 0 0 0 0 0 0 -8.0220 -3.1575 -2.9100 C 0 0 0 0 0 0 -8.5220 -3.1656 -4.2255 C 0 0 0 0 0 0 -7.9471 -2.3281 -5.1997 C 0 0 0 0 0 0 -6.8724 -1.4822 -4.8592 C 0 0 0 0 0 0 -9.8369 -4.1996 -4.6439 Cl 0 0 0 0 0 0 -0.9052 9.0309 -1.8882 H 0 0 0 0 0 0 -1.3417 8.4872 -0.2634 H 0 0 0 0 0 0 0.3405 8.4280 -0.7880 H 0 0 0 0 0 0 1.1288 6.6619 -2.3621 H 0 0 0 0 0 0 0.7586 4.3650 -3.2578 H 0 0 0 0 0 0 -3.3560 4.5206 -1.9930 H 0 0 0 0 0 0 -3.0015 6.8171 -1.0943 H 0 0 0 0 0 0 0.6269 0.4784 -1.7917 H 0 0 0 0 0 0 0.9400 2.1465 -2.2598 H 0 0 0 0 0 0 1.2773 1.4455 0.3400 H 0 0 0 0 0 0 0.4715 2.9687 -0.0455 H 0 0 0 0 0 0 -1.1990 1.8940 1.3263 H 0 0 0 0 0 0 -0.8204 0.3162 0.6475 H 0 0 0 0 0 0 -3.4206 0.8910 -2.6780 H 0 0 0 0 0 0 -4.8404 0.0524 -4.0155 H 0 0 0 0 0 0 -6.5740 -2.3169 -1.5538 H 0 0 0 0 0 0 -8.4626 -3.8001 -2.1620 H 0 0 0 0 0 0 -8.3322 -2.3361 -6.2088 H 0 0 0 0 0 0 -6.4414 -0.8450 -5.6182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04416362 > 15_R_11_17_14_16 > -0.00204271 > 5.08788e-05 > 1 > 11_S_8_15_12 > 15_R_11_17_14_16 > 11_S_8_15_12 > 15_R_11_17_14_16 > ZINC04416362-5456 $$$$ ZINC04417798 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.2170 -1.7995 -2.2901 C 0 0 0 0 0 0 1.7640 -1.8998 -2.3640 N 0 0 0 0 0 0 1.1864 -1.4141 -3.6130 C 0 0 0 0 0 0 1.0565 -2.7149 -1.5426 C 0 0 0 0 0 0 1.5264 -4.0377 -1.3821 C 0 0 0 0 0 0 0.8376 -4.9692 -0.5873 C 0 0 0 0 0 0 -0.3564 -4.5957 0.0656 C 0 0 0 0 0 0 -0.8202 -3.2737 -0.0733 C 0 0 0 0 0 0 -0.1326 -2.3156 -0.8534 C 0 0 0 0 0 0 -0.7171 -0.9224 -0.8906 C 0 0 0 0 0 0 -1.9241 -0.7358 -0.7288 O 0 0 0 0 0 0 0.1512 0.0862 -0.9960 N 0 0 0 0 0 0 -0.1746 1.5018 -0.9038 C 0 0 0 0 0 0 -0.1553 1.9624 0.5577 C 0 0 0 0 0 0 1.1534 1.7661 1.0712 O 0 0 0 0 0 0 1.2603 2.1247 2.4380 C 0 0 0 0 0 0 -1.1220 -5.4659 0.8888 N 0 0 0 0 0 0 -1.0257 -6.7948 1.0641 C 0 0 0 0 0 0 -0.2797 -7.5413 0.4342 O 0 0 0 0 0 0 -2.0051 -7.3635 2.0524 C 0 0 0 0 0 0 -2.3552 -6.6558 3.2278 C 0 0 0 0 0 0 -3.2633 -7.2140 4.1501 C 0 0 0 0 0 0 -3.8207 -8.4845 3.9128 C 0 0 0 0 0 0 -3.4657 -9.2014 2.7553 C 0 0 0 0 0 0 -2.5575 -8.6452 1.8323 C 0 0 0 0 0 0 -5.0459 -9.2334 5.1600 Br 0 0 0 0 0 0 3.6893 -2.5282 -2.9504 H 0 0 0 0 0 0 3.5530 -0.8049 -2.5863 H 0 0 0 0 0 0 3.5708 -1.9808 -1.2738 H 0 0 0 0 0 0 0.1323 -1.6835 -3.6987 H 0 0 0 0 0 0 1.2629 -0.3281 -3.6781 H 0 0 0 0 0 0 1.7064 -1.8438 -4.4703 H 0 0 0 0 0 0 2.4213 -4.3626 -1.8914 H 0 0 0 0 0 0 1.2476 -5.9640 -0.5042 H 0 0 0 0 0 0 -1.7257 -2.9721 0.4344 H 0 0 0 0 0 0 1.1165 -0.1830 -1.1406 H 0 0 0 0 0 0 0.5538 2.0681 -1.4842 H 0 0 0 0 0 0 -1.1517 1.6972 -1.3495 H 0 0 0 0 0 0 -0.4262 3.0175 0.6186 H 0 0 0 0 0 0 -0.8873 1.4022 1.1426 H 0 0 0 0 0 0 1.0204 3.1777 2.5908 H 0 0 0 0 0 0 0.5964 1.5204 3.0577 H 0 0 0 0 0 0 2.2816 1.9596 2.7813 H 0 0 0 0 0 0 -1.8727 -5.0357 1.4031 H 0 0 0 0 0 0 -1.9216 -5.6896 3.4418 H 0 0 0 0 0 0 -3.5300 -6.6735 5.0466 H 0 0 0 0 0 0 -3.8877 -10.1799 2.5787 H 0 0 0 0 0 0 -2.2822 -9.2050 0.9487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC04417798 > 8.794 > 7.54217e-05 > 1 > ZINC04417798-5457 $$$$ ZINC04422761 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.1380 -1.6221 0.7771 C 0 0 0 0 0 0 5.0628 -2.6547 0.5664 C 0 0 0 0 0 0 3.6432 -2.2642 0.3461 C 0 0 0 0 0 0 2.6600 -3.0967 0.1568 N 0 0 0 0 0 0 2.9607 -4.4695 0.1612 C 0 0 0 0 0 0 2.1193 -5.3474 -0.0061 O 0 0 0 0 0 0 4.2636 -4.8131 0.3640 N 0 0 0 0 0 0 4.5144 -5.7917 0.3736 H 0 0 0 0 0 0 5.3087 -3.9260 0.5648 N 0 0 0 0 0 0 3.4571 -0.8844 0.3601 N 0 0 0 0 0 0 2.2751 -0.3023 0.1932 N 0 0 0 0 0 0 2.2434 0.9830 0.2085 C 0 0 0 0 0 0 0.9902 1.7432 0.0414 C 0 0 0 0 0 0 -0.2508 1.0743 -0.0586 C 0 0 0 0 0 0 -1.4429 1.8034 -0.2104 C 0 0 0 0 0 0 -1.4095 3.2083 -0.2571 C 0 0 0 0 0 0 -0.1778 3.9016 -0.1593 C 0 0 0 0 0 0 1.0218 3.1591 -0.0250 C 0 0 0 0 0 0 2.2271 3.8134 0.0656 O 0 0 0 0 0 0 2.6770 4.3787 -1.1590 C 0 0 0 0 0 0 4.1255 4.8217 -1.0694 C 0 0 0 0 0 0 4.6297 5.3628 0.1327 C 0 0 0 0 0 0 5.9720 5.7840 0.2127 C 0 0 0 0 0 0 6.8134 5.6717 -0.9099 C 0 0 0 0 0 0 6.3124 5.1417 -2.1139 C 0 0 0 0 0 0 4.9701 4.7200 -2.1955 C 0 0 0 0 0 0 8.1031 6.0739 -0.8326 F 0 0 0 0 0 0 -0.0762 5.2776 -0.1787 O 0 0 0 0 0 0 -1.2686 6.0446 -0.2559 C 0 0 0 0 0 0 5.9371 -1.0212 1.6642 H 0 0 0 0 0 0 7.1073 -2.1005 0.9213 H 0 0 0 0 0 0 6.2257 -0.9640 -0.0875 H 0 0 0 0 0 0 4.2637 -0.2996 0.5109 H 0 0 0 0 0 0 3.1649 1.5509 0.3471 H 0 0 0 0 0 0 -0.2960 -0.0056 -0.0164 H 0 0 0 0 0 0 -2.3860 1.2811 -0.2842 H 0 0 0 0 0 0 -2.3474 3.7307 -0.3651 H 0 0 0 0 0 0 2.5727 3.6499 -1.9653 H 0 0 0 0 0 0 2.0754 5.2465 -1.4289 H 0 0 0 0 0 0 3.9852 5.4545 0.9956 H 0 0 0 0 0 0 6.3592 6.1958 1.1329 H 0 0 0 0 0 0 6.9618 5.0626 -2.9732 H 0 0 0 0 0 0 4.5926 4.3182 -3.1246 H 0 0 0 0 0 0 -1.8073 5.8520 -1.1847 H 0 0 0 0 0 0 -1.9256 5.8483 0.5925 H 0 0 0 0 0 0 -1.0152 7.1045 -0.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04422761 > 38.5211 > 7.0847e-05 > 1 > ZINC04422761-5458 $$$$ ZINC04422761 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2401 -1.8696 0.7651 C 0 0 0 0 0 0 5.0205 -2.7433 0.5461 C 0 0 0 0 0 0 3.7219 -2.2142 0.3493 C 0 0 0 0 0 0 2.6751 -3.0476 0.1595 N 0 0 0 0 0 0 2.9723 -4.3408 0.1763 C 0 0 0 0 0 0 1.9315 -5.1715 -0.0118 O 0 0 0 0 0 0 4.1760 -4.8962 0.3567 N 0 0 0 0 0 0 1.1796 -4.6150 -0.1184 H 0 0 0 0 0 0 5.2251 -4.0822 0.5460 N 0 0 0 0 0 0 3.5016 -0.8795 0.3443 N 0 0 0 0 0 0 2.3125 -0.3054 0.1888 N 0 0 0 0 0 0 2.2770 0.9804 0.2013 C 0 0 0 0 0 0 1.0207 1.7385 0.0456 C 0 0 0 0 0 0 -0.2203 1.0675 -0.0391 C 0 0 0 0 0 0 -1.4157 1.7937 -0.1799 C 0 0 0 0 0 0 -1.3855 3.1985 -0.2307 C 0 0 0 0 0 0 -0.1540 3.8940 -0.1480 C 0 0 0 0 0 0 1.0481 3.1544 -0.0242 C 0 0 0 0 0 0 2.2499 3.8162 0.0533 O 0 0 0 0 0 0 2.7006 4.3458 -1.1866 C 0 0 0 0 0 0 4.1170 4.8810 -1.0853 C 0 0 0 0 0 0 4.5614 5.4952 0.1052 C 0 0 0 0 0 0 5.8727 6.0032 0.1943 C 0 0 0 0 0 0 6.7425 5.9048 -0.9078 C 0 0 0 0 0 0 6.3007 5.3015 -2.1004 C 0 0 0 0 0 0 4.9894 4.7929 -2.1911 C 0 0 0 0 0 0 8.0023 6.3912 -0.8220 F 0 0 0 0 0 0 -0.0538 5.2701 -0.1738 O 0 0 0 0 0 0 -1.2476 6.0357 -0.2406 C 0 0 0 0 0 0 6.1106 -1.2565 1.6569 H 0 0 0 0 0 0 7.1382 -2.4742 0.8981 H 0 0 0 0 0 0 6.3965 -1.2166 -0.0934 H 0 0 0 0 0 0 4.3224 -0.3108 0.4877 H 0 0 0 0 0 0 3.1981 1.5518 0.3291 H 0 0 0 0 0 0 -0.2615 -0.0120 0.0070 H 0 0 0 0 0 0 -2.3588 1.2701 -0.2418 H 0 0 0 0 0 0 -2.3251 3.7195 -0.3303 H 0 0 0 0 0 0 2.6632 3.5698 -1.9536 H 0 0 0 0 0 0 2.0553 5.1589 -1.5192 H 0 0 0 0 0 0 3.8949 5.5762 0.9523 H 0 0 0 0 0 0 6.2143 6.4706 1.1059 H 0 0 0 0 0 0 6.9714 5.2330 -2.9441 H 0 0 0 0 0 0 4.6571 4.3350 -3.1114 H 0 0 0 0 0 0 -1.7963 5.8395 -1.1627 H 0 0 0 0 0 0 -1.8950 5.8419 0.6157 H 0 0 0 0 0 0 -0.9948 7.0959 -0.2280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04422761 > -0.631476 > 8.047e-05 > 1 > ZINC04422761-5459 $$$$ ZINC04422763 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.1415 7.2525 -0.1821 C 0 0 0 0 0 0 3.9906 7.1407 -1.4203 C 0 0 0 0 0 0 3.7977 6.0340 -2.3971 C 0 0 0 0 0 0 4.4907 5.8706 -3.4874 N 0 0 0 0 0 0 5.4982 6.8105 -3.7643 C 0 0 0 0 0 0 6.2152 6.7612 -4.7593 O 0 0 0 0 0 0 5.6641 7.8181 -2.8621 N 0 0 0 0 0 0 6.3798 8.5109 -3.0307 H 0 0 0 0 0 0 4.9259 7.9906 -1.7024 N 0 0 0 0 0 0 2.7769 5.1624 -2.0269 N 0 0 0 0 0 0 2.4245 4.1003 -2.7420 N 0 0 0 0 0 0 1.4664 3.3733 -2.2871 C 0 0 0 0 0 0 0.9879 2.1687 -2.9914 C 0 0 0 0 0 0 1.5489 1.7884 -4.2318 C 0 0 0 0 0 0 1.0864 0.6428 -4.9022 C 0 0 0 0 0 0 0.0539 -0.1322 -4.3449 C 0 0 0 0 0 0 -0.5245 0.2288 -3.1031 C 0 0 0 0 0 0 -0.0415 1.3750 -2.4250 C 0 0 0 0 0 0 -0.5953 1.7338 -1.2197 O 0 0 0 0 0 0 -0.1715 0.9274 -0.1260 C 0 0 0 0 0 0 -0.7145 1.4168 1.2086 C 0 0 0 0 0 0 -1.7433 2.3853 1.2484 C 0 0 0 0 0 0 -2.2537 2.8356 2.4815 C 0 0 0 0 0 0 -1.7422 2.3171 3.6858 C 0 0 0 0 0 0 -0.7235 1.3458 3.6540 C 0 0 0 0 0 0 -0.2108 0.8922 2.4226 C 0 0 0 0 0 0 1.0331 -0.3076 2.4301 Cl 0 0 0 0 0 0 -1.5518 -0.4743 -2.5078 O 0 0 0 0 0 0 -2.0655 -1.6178 -3.1741 C 0 0 0 0 0 0 3.2594 6.3761 0.4554 H 0 0 0 0 0 0 3.4322 8.1237 0.4058 H 0 0 0 0 0 0 2.0882 7.3693 -0.4375 H 0 0 0 0 0 0 2.2809 5.3512 -1.1706 H 0 0 0 0 0 0 0.9770 3.6383 -1.3485 H 0 0 0 0 0 0 2.3390 2.3765 -4.6790 H 0 0 0 0 0 0 1.5225 0.3627 -5.8504 H 0 0 0 0 0 0 -0.2789 -0.9987 -4.8949 H 0 0 0 0 0 0 -0.4856 -0.1080 -0.2608 H 0 0 0 0 0 0 0.9192 0.9318 -0.0860 H 0 0 0 0 0 0 -2.1511 2.7849 0.3310 H 0 0 0 0 0 0 -3.0412 3.5757 2.5019 H 0 0 0 0 0 0 -2.1339 2.6593 4.6330 H 0 0 0 0 0 0 -0.3340 0.9423 4.5772 H 0 0 0 0 0 0 -2.4824 -1.3585 -4.1483 H 0 0 0 0 0 0 -1.2996 -2.3844 -3.2991 H 0 0 0 0 0 0 -2.8687 -2.0500 -2.5774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04422763 > 41.4493 > 8.48347e-05 > 1 > ZINC04422763-5460 $$$$ ZINC04422763 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2465 7.4420 -0.1707 C 0 0 0 0 0 0 3.9896 7.1683 -1.4636 C 0 0 0 0 0 0 3.6935 6.0654 -2.3010 C 0 0 0 0 0 0 4.3939 5.8768 -3.4412 N 0 0 0 0 0 0 5.3349 6.7807 -3.6824 C 0 0 0 0 0 0 6.0329 6.5942 -4.8168 O 0 0 0 0 0 0 5.6576 7.8392 -2.9304 N 0 0 0 0 0 0 5.6753 5.8164 -5.2088 H 0 0 0 0 0 0 4.9717 8.0401 -1.7954 N 0 0 0 0 0 0 2.7157 5.1863 -1.9833 N 0 0 0 0 0 0 2.3774 4.1285 -2.7142 N 0 0 0 0 0 0 1.4241 3.3885 -2.2687 C 0 0 0 0 0 0 0.9560 2.1860 -2.9842 C 0 0 0 0 0 0 1.5193 1.8228 -4.2285 C 0 0 0 0 0 0 1.0676 0.6791 -4.9098 C 0 0 0 0 0 0 0.0435 -0.1113 -4.3590 C 0 0 0 0 0 0 -0.5373 0.2322 -3.1134 C 0 0 0 0 0 0 -0.0655 1.3768 -2.4251 C 0 0 0 0 0 0 -0.6232 1.7173 -1.2163 O 0 0 0 0 0 0 -0.1826 0.9104 -0.1299 C 0 0 0 0 0 0 -0.7297 1.3783 1.2107 C 0 0 0 0 0 0 -1.7417 2.3638 1.2656 C 0 0 0 0 0 0 -2.2535 2.7942 2.5051 C 0 0 0 0 0 0 -1.7600 2.2396 3.7007 C 0 0 0 0 0 0 -0.7573 1.2524 3.6538 C 0 0 0 0 0 0 -0.2430 0.8186 2.4159 C 0 0 0 0 0 0 0.9818 -0.4006 2.4038 Cl 0 0 0 0 0 0 -1.5564 -0.4872 -2.5234 O 0 0 0 0 0 0 -2.0591 -1.6299 -3.1994 C 0 0 0 0 0 0 3.3620 6.6037 0.5162 H 0 0 0 0 0 0 3.6295 8.3372 0.3210 H 0 0 0 0 0 0 2.1856 7.5933 -0.3694 H 0 0 0 0 0 0 2.2291 5.3818 -1.1218 H 0 0 0 0 0 0 0.9302 3.6400 -1.3285 H 0 0 0 0 0 0 2.3028 2.4236 -4.6693 H 0 0 0 0 0 0 1.5050 0.4119 -5.8610 H 0 0 0 0 0 0 -0.2814 -0.9761 -4.9165 H 0 0 0 0 0 0 -0.4794 -0.1289 -0.2737 H 0 0 0 0 0 0 0.9080 0.9328 -0.0905 H 0 0 0 0 0 0 -2.1348 2.7925 0.3549 H 0 0 0 0 0 0 -3.0279 3.5477 2.5369 H 0 0 0 0 0 0 -2.1526 2.5669 4.6528 H 0 0 0 0 0 0 -0.3807 0.8219 4.5702 H 0 0 0 0 0 0 -2.4802 -1.3661 -4.1705 H 0 0 0 0 0 0 -1.2855 -2.3873 -3.3323 H 0 0 0 0 0 0 -2.8569 -2.0757 -2.6054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04422763 > 2.21089 > 9.40615e-05 > 1 > ZINC04422763-5461 $$$$ ZINC04422811 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.8559 6.3859 -3.5826 C 0 0 0 0 0 0 -10.0768 6.7233 -2.1230 C 0 0 0 0 0 0 -11.1627 7.4149 -1.7058 C 0 0 0 0 0 0 -11.3373 7.7193 -0.2888 C 0 0 0 0 0 0 -12.2879 8.3396 0.1804 O 0 0 0 0 0 0 -10.3554 7.2629 0.5142 N 0 0 0 0 0 0 -10.4741 7.4716 1.4892 H 0 0 0 0 0 0 -9.2453 6.5510 0.0534 C 0 0 0 0 0 0 -9.1086 6.2907 -1.2095 N 0 0 0 0 0 0 -8.3651 6.1833 1.0629 N 0 0 0 0 0 0 -7.2543 5.5018 0.8157 N 0 0 0 0 0 0 -6.4998 5.2052 1.8134 C 0 0 0 0 0 0 -5.2463 4.4519 1.6454 C 0 0 0 0 0 0 -4.8101 4.0177 0.3753 C 0 0 0 0 0 0 -3.6083 3.2994 0.2420 C 0 0 0 0 0 0 -2.8187 3.0016 1.3794 C 0 0 0 0 0 0 -3.2473 3.4323 2.6555 C 0 0 0 0 0 0 -4.4603 4.1556 2.7787 C 0 0 0 0 0 0 -2.4352 3.1132 3.7247 O 0 0 0 0 0 0 -2.8275 3.5227 5.0256 C 0 0 0 0 0 0 -1.6317 2.3022 1.3258 O 0 0 0 0 0 0 -1.1403 1.8793 0.0614 C 0 0 0 0 0 0 0.1860 1.1482 0.1733 C 0 0 0 0 0 0 0.6632 0.3957 -0.9210 C 0 0 0 0 0 0 1.8978 -0.2779 -0.8352 C 0 0 0 0 0 0 2.6623 -0.1980 0.3451 C 0 0 0 0 0 0 2.1938 0.5561 1.4379 C 0 0 0 0 0 0 0.9602 1.2292 1.3518 C 0 0 0 0 0 0 3.1336 0.6561 2.8807 Cl 0 0 0 0 0 0 -9.7952 7.2968 -4.1784 H 0 0 0 0 0 0 -8.9292 5.8275 -3.7205 H 0 0 0 0 0 0 -10.6780 5.7781 -3.9609 H 0 0 0 0 0 0 -11.9080 7.7474 -2.4127 H 0 0 0 0 0 0 -8.5575 6.4321 2.0196 H 0 0 0 0 0 0 -6.7760 5.5100 2.8242 H 0 0 0 0 0 0 -5.3959 4.2328 -0.5082 H 0 0 0 0 0 0 -3.3165 2.9880 -0.7486 H 0 0 0 0 0 0 -4.8038 4.4929 3.7438 H 0 0 0 0 0 0 -2.0804 3.1898 5.7460 H 0 0 0 0 0 0 -2.8940 4.6089 5.0988 H 0 0 0 0 0 0 -3.7818 3.0791 5.3126 H 0 0 0 0 0 0 -0.9957 2.7410 -0.5921 H 0 0 0 0 0 0 -1.8626 1.2109 -0.4102 H 0 0 0 0 0 0 0.0813 0.3328 -1.8296 H 0 0 0 0 0 0 2.2592 -0.8552 -1.6738 H 0 0 0 0 0 0 3.6093 -0.7129 0.4147 H 0 0 0 0 0 0 0.6115 1.8063 2.1964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC04422811 > 2.55572 > 7.51017e-05 > 1 > ZINC04422811-5462 $$$$ ZINC04422811 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -9.1641 7.0684 -3.4939 C 0 0 0 0 0 0 -9.7188 7.0941 -2.0822 C 0 0 0 0 0 0 -10.9038 7.6493 -1.7599 C 0 0 0 0 0 0 -11.3569 7.6256 -0.3655 C 0 0 0 0 0 0 -12.4305 8.1222 -0.0400 O 0 0 0 0 0 0 -10.5190 7.0150 0.5804 N 0 0 0 0 0 0 -8.0472 6.0871 -1.3316 H 0 0 0 0 0 0 -9.3942 6.5012 0.2030 C 0 0 0 0 0 0 -8.9362 6.5063 -1.1046 N 0 0 0 0 0 0 -8.5675 5.9000 1.1303 N 0 0 0 0 0 0 -7.3930 5.3420 0.8466 N 0 0 0 0 0 0 -6.7487 4.8246 1.8328 C 0 0 0 0 0 0 -5.4386 4.1743 1.6652 C 0 0 0 0 0 0 -4.8115 4.0813 0.4042 C 0 0 0 0 0 0 -3.5592 3.4536 0.2763 C 0 0 0 0 0 0 -2.9096 2.9062 1.4095 C 0 0 0 0 0 0 -3.5299 2.9946 2.6765 C 0 0 0 0 0 0 -4.7920 3.6292 2.7941 C 0 0 0 0 0 0 -2.8496 2.4420 3.7424 O 0 0 0 0 0 0 -3.4298 2.5187 5.0355 C 0 0 0 0 0 0 -1.6830 2.2785 1.3603 O 0 0 0 0 0 0 -1.0310 2.1400 0.1052 C 0 0 0 0 0 0 0.2966 1.4111 0.2187 C 0 0 0 0 0 0 0.6392 0.7009 1.3908 C 0 0 0 0 0 0 1.8707 0.0214 1.4742 C 0 0 0 0 0 0 2.7635 0.0452 0.3851 C 0 0 0 0 0 0 2.4240 0.7473 -0.7870 C 0 0 0 0 0 0 1.1934 1.4266 -0.8702 C 0 0 0 0 0 0 3.5142 0.7746 -2.1230 Cl 0 0 0 0 0 0 -9.0466 8.0854 -3.8703 H 0 0 0 0 0 0 -8.1935 6.5743 -3.5460 H 0 0 0 0 0 0 -9.8492 6.5392 -4.1575 H 0 0 0 0 0 0 -11.5291 8.1129 -2.5081 H 0 0 0 0 0 0 -8.9132 5.9035 2.0809 H 0 0 0 0 0 0 -7.1683 4.8565 2.8404 H 0 0 0 0 0 0 -5.2848 4.4905 -0.4765 H 0 0 0 0 0 0 -3.1171 3.4061 -0.7066 H 0 0 0 0 0 0 -5.2812 3.7059 3.7525 H 0 0 0 0 0 0 -2.7638 2.0433 5.7555 H 0 0 0 0 0 0 -3.5687 3.5539 5.3499 H 0 0 0 0 0 0 -4.3855 1.9946 5.0758 H 0 0 0 0 0 0 -0.8449 3.1257 -0.3245 H 0 0 0 0 0 0 -1.6638 1.5808 -0.5857 H 0 0 0 0 0 0 -0.0406 0.6762 2.2315 H 0 0 0 0 0 0 2.1293 -0.5180 2.3738 H 0 0 0 0 0 0 3.7083 -0.4749 0.4463 H 0 0 0 0 0 0 0.9416 1.9607 -1.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC04422811 > -8.51522 > 9.4473e-05 > 1 > ZINC04422811-5463 $$$$ ZINC04423231 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.1776 3.4827 1.8175 C 0 0 0 0 0 0 -2.5574 3.5988 0.4149 C 0 0 1 0 0 0 -2.1958 4.6245 0.3260 H 0 0 0 0 0 0 -1.3404 2.6906 0.2382 C 0 0 0 0 0 0 -1.3677 1.3370 0.6388 C 0 0 0 0 0 0 -0.2341 0.5205 0.4634 C 0 0 0 0 0 0 0.9518 1.0283 -0.1133 C 0 0 0 0 0 0 0.9724 2.3863 -0.5130 C 0 0 0 0 0 0 -0.1602 3.2044 -0.3391 C 0 0 0 0 0 0 2.0864 2.9272 -1.0623 F 0 0 0 0 0 0 2.1239 0.1462 -0.2856 C 0 0 0 0 0 0 2.5384 -0.7121 0.7590 C 0 0 0 0 0 0 3.6489 -1.5642 0.6004 C 0 0 0 0 0 0 4.3631 -1.5712 -0.6116 C 0 0 0 0 0 0 3.9633 -0.7243 -1.6614 C 0 0 0 0 0 0 2.8521 0.1256 -1.4971 C 0 0 0 0 0 0 -3.6014 3.3856 -0.6568 C 0 0 0 0 0 0 -3.8602 2.2302 -1.4479 C 0 0 0 0 0 0 -4.9060 2.6139 -2.2310 C 0 0 0 0 0 0 -5.2990 3.8828 -1.9347 O 0 0 0 0 0 0 -4.4438 4.3705 -0.9416 N 0 0 0 0 0 0 -5.5120 1.7817 -3.1496 N 0 0 0 0 0 0 -6.1521 2.3150 -4.1436 C 0 0 0 0 0 0 -6.2811 3.6552 -4.4328 N 0 0 0 0 0 0 -6.7944 1.5247 -5.0791 N 0 0 0 0 0 0 -8.2391 1.3544 -4.9363 C 0 0 0 0 0 0 -8.8648 0.7273 -6.1945 C 0 0 0 0 0 0 -8.2110 -0.4976 -6.5029 O 0 0 0 0 0 0 -6.8285 -0.2943 -6.7701 C 0 0 0 0 0 0 -6.1376 0.2974 -5.5295 C 0 0 0 0 0 0 -2.4330 3.6616 2.5929 H 0 0 0 0 0 0 -3.9730 4.2175 1.9465 H 0 0 0 0 0 0 -3.6174 2.5004 1.9874 H 0 0 0 0 0 0 -2.2608 0.9098 1.0717 H 0 0 0 0 0 0 -0.2808 -0.5155 0.7659 H 0 0 0 0 0 0 -0.1097 4.2351 -0.6579 H 0 0 0 0 0 0 2.0055 -0.7135 1.6986 H 0 0 0 0 0 0 3.9538 -2.2105 1.4106 H 0 0 0 0 0 0 5.2162 -2.2227 -0.7355 H 0 0 0 0 0 0 4.5083 -0.7241 -2.5942 H 0 0 0 0 0 0 2.5562 0.7684 -2.3137 H 0 0 0 0 0 0 -3.3562 1.2772 -1.4471 H 0 0 0 0 0 0 -5.9025 4.3684 -3.8216 H 0 0 0 0 0 0 -6.7328 4.0213 -5.2544 H 0 0 0 0 0 0 -8.4319 0.7176 -4.0714 H 0 0 0 0 0 0 -8.7135 2.3147 -4.7287 H 0 0 0 0 0 0 -8.7986 1.4119 -7.0418 H 0 0 0 0 0 0 -9.9242 0.5315 -6.0278 H 0 0 0 0 0 0 -6.7046 0.3630 -7.6324 H 0 0 0 0 0 0 -6.3731 -1.2495 -7.0321 H 0 0 0 0 0 0 -5.0885 0.5001 -5.7507 H 0 0 0 0 0 0 -6.1516 -0.4313 -4.7174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04423231 > 2_S_17_4_1_3 > 4.68995 > 5.47132e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC04423231-5464 $$$$ ZINC04423993 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3693 2.1338 7.7479 C 0 0 0 0 0 0 0.5754 1.0864 6.9556 C 0 0 0 0 0 0 -0.8885 1.5036 6.7171 C 0 0 0 0 0 0 -1.6803 0.4929 5.8798 C 0 0 0 0 0 0 -1.3162 -0.6799 5.8292 O 0 0 0 0 0 0 -2.7655 0.9824 5.2550 N 0 0 0 0 0 0 -3.6969 0.3201 4.4087 C 0 0 0 0 0 0 -3.4400 -0.9142 3.7664 C 0 0 0 0 0 0 -4.4103 -1.4973 2.9283 C 0 0 0 0 0 0 -5.6509 -0.8610 2.7047 C 0 0 0 0 0 0 -5.8984 0.3767 3.3392 C 0 0 0 0 0 0 -4.9311 0.9625 4.1784 C 0 0 0 0 0 0 -6.6617 -1.4808 1.8337 C 0 0 0 0 0 0 -6.6862 -2.7656 1.3408 C 0 0 0 0 0 0 -8.0763 -3.0801 0.3379 S 0 0 0 0 0 0 -8.5962 -1.4249 0.6219 C 0 0 0 0 0 0 -7.7703 -0.7362 1.4040 N 0 0 0 0 0 0 -9.7510 -0.8738 0.0879 N 0 0 0 0 0 0 -10.5706 -1.5828 -0.6829 N 0 0 0 0 0 0 -11.6306 -1.0456 -1.1913 C 0 0 0 0 0 0 -12.0377 0.3755 -1.1306 C 0 0 0 0 0 0 -13.3948 0.6998 -0.9418 C 0 0 0 0 0 0 -13.7700 2.0524 -0.8954 C 0 0 0 0 0 0 -12.8936 3.0637 -1.0356 N 0 0 0 0 0 0 -11.5985 2.7583 -1.2346 C 0 0 0 0 0 0 -11.1225 1.4385 -1.2893 C 0 0 0 0 0 0 0.9274 2.3054 8.7299 H 0 0 0 0 0 0 2.3976 1.8049 7.9016 H 0 0 0 0 0 0 1.4028 3.0882 7.2218 H 0 0 0 0 0 0 0.6034 0.1358 7.4912 H 0 0 0 0 0 0 1.0669 0.9080 5.9978 H 0 0 0 0 0 0 -0.9102 2.4729 6.2180 H 0 0 0 0 0 0 -1.3981 1.6255 7.6733 H 0 0 0 0 0 0 -2.9697 1.9487 5.4495 H 0 0 0 0 0 0 -2.5013 -1.4321 3.8937 H 0 0 0 0 0 0 -4.1836 -2.4383 2.4516 H 0 0 0 0 0 0 -6.8395 0.8846 3.1861 H 0 0 0 0 0 0 -5.1548 1.9089 4.6482 H 0 0 0 0 0 0 -5.9720 -3.5547 1.5108 H 0 0 0 0 0 0 -9.9458 0.0861 0.3384 H 0 0 0 0 0 0 -12.3121 -1.7132 -1.7194 H 0 0 0 0 0 0 -14.1426 -0.0706 -0.8221 H 0 0 0 0 0 0 -14.8027 2.3296 -0.7431 H 0 0 0 0 0 0 -10.9217 3.5907 -1.3589 H 0 0 0 0 0 0 -10.0749 1.2515 -1.4785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04423993 > -18.5723 > 0.000136312 > 1 > ZINC04423993-5465 $$$$ ZINC04424594 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.7374 -3.0523 -0.4172 C 0 0 0 0 0 0 -8.1078 -1.7233 -0.0534 C 0 0 0 0 0 0 -8.9065 -0.6707 0.4346 C 0 0 0 0 0 0 -8.3163 0.5619 0.7686 C 0 0 0 0 0 0 -6.9284 0.7473 0.6150 C 0 0 0 0 0 0 -6.1130 -0.3001 0.1233 C 0 0 0 0 0 0 -6.7190 -1.5343 -0.2085 C 0 0 0 0 0 0 -4.6646 -0.1315 -0.0472 C 0 0 0 0 0 0 -3.8338 -1.0875 -0.4881 N 0 0 0 0 0 0 -2.5139 -0.6644 -0.5559 N 0 0 0 0 0 0 -2.3756 0.6060 -0.1633 C 0 0 0 0 0 0 -3.8631 1.3990 0.3237 S 0 0 0 0 0 0 -1.1408 1.2991 -0.1331 N 0 0 0 0 0 0 0.0876 0.8549 -0.4403 C 0 0 0 0 0 0 0.3605 -0.2834 -0.8208 O 0 0 0 0 0 0 1.2179 1.8781 -0.3030 C 0 0 2 0 0 0 1.0387 2.4332 0.6206 H 0 0 0 0 0 0 1.2867 2.8811 -1.4671 C 0 0 0 0 0 0 2.4793 1.1663 -0.1631 N 0 0 0 0 0 0 3.5407 1.5814 0.5318 C 0 0 0 0 0 0 3.5979 2.6897 1.0606 O 0 0 0 0 0 0 4.7029 0.6342 0.5776 C 0 0 0 0 0 0 6.0180 1.1423 0.6694 C 0 0 0 0 0 0 7.1199 0.2662 0.7312 C 0 0 0 0 0 0 6.9118 -1.1262 0.7117 C 0 0 0 0 0 0 5.6043 -1.6407 0.6367 C 0 0 0 0 0 0 4.5032 -0.7667 0.5736 C 0 0 0 0 0 0 5.4048 -2.9789 0.6284 F 0 0 0 0 0 0 -9.0045 -3.0653 -1.4741 H 0 0 0 0 0 0 -8.0462 -3.8743 -0.2278 H 0 0 0 0 0 0 -9.6398 -3.2316 0.1681 H 0 0 0 0 0 0 -9.9724 -0.8040 0.5543 H 0 0 0 0 0 0 -8.9307 1.3676 1.1438 H 0 0 0 0 0 0 -6.5082 1.7049 0.8813 H 0 0 0 0 0 0 -6.1125 -2.3457 -0.5866 H 0 0 0 0 0 0 -1.1953 2.2579 0.1659 H 0 0 0 0 0 0 1.4865 2.3753 -2.4128 H 0 0 0 0 0 0 0.3516 3.4305 -1.5774 H 0 0 0 0 0 0 2.0787 3.6140 -1.3080 H 0 0 0 0 0 0 2.4825 0.2345 -0.5572 H 0 0 0 0 0 0 6.1806 2.2116 0.6923 H 0 0 0 0 0 0 8.1230 0.6622 0.7974 H 0 0 0 0 0 0 7.7512 -1.8038 0.7608 H 0 0 0 0 0 0 3.5096 -1.1888 0.5321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC04424594 > 16_S_19_14_18_17 > -27.2812 > 0.000131868 > 1 > 16_S_19_14_18_17 > 16_S_19_14_18_17 > ZINC04424594-5466 $$$$ ZINC04428154 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.9788 -0.2891 0.2742 C 0 0 0 0 0 0 0.4415 0.1273 1.4666 C 0 0 0 0 0 0 1.0511 1.6893 1.9446 S 0 0 0 0 0 0 2.0228 1.7170 0.4802 C 0 0 0 0 0 0 1.8814 0.6234 -0.2740 N 0 0 0 0 0 0 2.8748 2.8057 0.1785 N 0 0 0 0 0 0 3.6394 3.0177 -0.9059 C 0 0 0 0 0 0 3.6775 2.2927 -1.8971 O 0 0 0 0 0 0 4.4819 4.3004 -0.8814 C 0 0 0 0 0 0 5.9903 4.1193 -0.5445 C 0 0 0 0 0 0 6.7260 3.2666 -1.6129 C 0 0 0 0 0 0 8.2261 3.1623 -1.2755 C 0 0 0 0 0 0 8.4033 2.4901 0.0992 C 0 0 0 0 0 0 7.7027 3.3472 1.1706 C 0 0 0 0 0 0 6.1986 3.4571 0.8460 C 0 0 0 0 0 0 8.3312 4.7542 1.2048 C 0 0 0 0 0 0 8.1655 5.4526 -0.1728 C 0 0 0 0 0 0 8.8506 4.5706 -1.2491 C 0 0 0 0 0 0 6.6501 5.5241 -0.5089 C 0 0 0 0 0 0 8.8346 6.8576 -0.1920 C 0 0 0 0 0 0 8.3078 7.8657 0.8394 C 0 0 0 0 0 0 7.2551 8.4584 0.6155 O 0 0 0 0 0 0 9.0828 8.0508 1.9214 N 0 0 0 0 0 0 8.8587 8.8633 3.0580 C 0 0 0 0 0 0 7.7232 9.5171 3.3185 N 0 0 0 0 0 0 7.7821 10.2304 4.5169 C 0 0 0 0 0 0 8.9805 10.0942 5.1721 C 0 0 0 0 0 0 10.0850 9.0641 4.3010 S 0 0 0 0 0 0 0.7804 -1.2111 -0.2539 H 0 0 0 0 0 0 -0.2734 -0.3899 2.0880 H 0 0 0 0 0 0 2.9241 3.5149 0.8896 H 0 0 0 0 0 0 4.3864 4.7635 -1.8645 H 0 0 0 0 0 0 4.0308 5.0083 -0.1853 H 0 0 0 0 0 0 6.3031 2.2627 -1.6694 H 0 0 0 0 0 0 6.5945 3.7037 -2.6038 H 0 0 0 0 0 0 8.7230 2.5607 -2.0377 H 0 0 0 0 0 0 9.4626 2.3777 0.3335 H 0 0 0 0 0 0 7.9834 1.4832 0.0841 H 0 0 0 0 0 0 7.8258 2.8739 2.1454 H 0 0 0 0 0 0 5.6940 4.0348 1.6217 H 0 0 0 0 0 0 5.7579 2.4594 0.8698 H 0 0 0 0 0 0 7.8545 5.3355 1.9954 H 0 0 0 0 0 0 9.3865 4.6808 1.4704 H 0 0 0 0 0 0 8.7546 5.0311 -2.2337 H 0 0 0 0 0 0 9.9211 4.4920 -1.0545 H 0 0 0 0 0 0 6.5103 6.0258 -1.4679 H 0 0 0 0 0 0 6.1310 6.1407 0.2258 H 0 0 0 0 0 0 9.9133 6.7543 -0.0704 H 0 0 0 0 0 0 8.6965 7.3078 -1.1760 H 0 0 0 0 0 0 9.9427 7.5301 1.9366 H 0 0 0 0 0 0 6.9217 10.8067 4.8264 H 0 0 0 0 0 0 9.2769 10.5376 6.1104 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 M END > ZINC04428154 > 13.8712 > 9.46658e-05 > 1 > ZINC04428154-5467 $$$$ ZINC04428419 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.0895 7.6040 0.8603 C 0 0 0 0 0 0 2.8243 7.0564 -0.4089 C 0 0 0 0 0 0 1.7832 6.1202 -0.5672 C 0 0 0 0 0 0 1.0004 5.7126 0.5363 C 0 0 0 0 0 0 1.2727 6.2781 1.8018 C 0 0 0 0 0 0 2.3105 7.2165 1.9666 C 0 0 0 0 0 0 -0.0946 4.7367 0.3732 C 0 0 0 0 0 0 0.0589 3.4375 -0.1484 C 0 0 0 0 0 0 1.3071 2.8961 -0.5349 C 0 0 0 0 0 0 1.3754 1.5895 -1.0511 C 0 0 0 0 0 0 0.2027 0.8231 -1.1764 C 0 0 0 0 0 0 -1.0347 1.3656 -0.7779 C 0 0 0 0 0 0 -1.1206 2.6710 -0.2574 C 0 0 0 0 0 0 -2.3055 3.1625 0.1274 N 0 0 0 0 0 0 -2.3594 4.3874 0.6276 C 0 0 0 0 0 0 -1.3015 5.1855 0.7629 N 0 0 0 0 0 0 -3.6591 4.7937 0.9959 N 0 0 0 0 0 0 -3.9850 5.8695 1.6464 C 0 0 0 0 0 0 -5.3174 6.1467 1.9577 N 0 0 0 0 0 0 -6.0528 5.5166 1.6730 H 0 0 0 0 0 0 -5.6401 7.2790 2.6790 C 0 0 0 0 0 0 -4.7405 8.1569 3.1030 C 0 0 0 0 0 0 -3.3247 7.9581 2.8114 C 0 0 0 0 0 0 -2.4262 8.7195 3.1626 O 0 0 0 0 0 0 -3.0622 6.8365 2.1016 N 0 0 0 0 0 0 -2.0933 6.6672 1.8514 H 0 0 0 0 0 0 -5.3516 9.2976 3.8657 C 0 0 0 0 0 0 -6.8688 8.9634 3.8471 C 0 0 0 0 0 0 -7.0488 7.6348 3.0634 C 0 0 0 0 0 0 2.8940 0.9300 -1.5272 Cl 0 0 0 0 0 0 3.8839 8.3262 0.9842 H 0 0 0 0 0 0 3.4148 7.3589 -1.2618 H 0 0 0 0 0 0 1.5755 5.7115 -1.5456 H 0 0 0 0 0 0 0.6707 5.9889 2.6514 H 0 0 0 0 0 0 2.5034 7.6424 2.9409 H 0 0 0 0 0 0 2.2195 3.4644 -0.4344 H 0 0 0 0 0 0 0.2560 -0.1802 -1.5726 H 0 0 0 0 0 0 -1.9403 0.7858 -0.8619 H 0 0 0 0 0 0 -4.9491 9.3328 4.8788 H 0 0 0 0 0 0 -5.1314 10.2436 3.3695 H 0 0 0 0 0 0 -7.2505 8.8640 4.8642 H 0 0 0 0 0 0 -7.4318 9.7686 3.3731 H 0 0 0 0 0 0 -7.4890 6.8560 3.6876 H 0 0 0 0 0 0 -7.6693 7.7720 2.1768 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04428419 > -79.1394 > 0.00012419 > 1 > ZINC04428419-5468 $$$$ ZINC04433539 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.3860 -0.5662 0.3980 C 0 0 0 0 0 0 -0.7444 0.8099 0.5110 C 0 0 0 0 0 0 0.4288 0.8976 0.8613 O 0 0 0 0 0 0 -1.5432 1.8535 0.2290 N 0 0 0 0 0 0 -1.2364 3.2417 0.2326 C 0 0 0 0 0 0 0.0752 3.7537 0.0954 C 0 0 0 0 0 0 0.3018 5.1432 0.0827 C 0 0 0 0 0 0 -0.7802 6.0477 0.1937 C 0 0 0 0 0 0 -2.0865 5.5351 0.3328 C 0 0 0 0 0 0 -2.3135 4.1456 0.3417 C 0 0 0 0 0 0 -0.6241 7.4606 0.2150 N 0 0 0 0 0 0 0.3844 8.2062 -0.2688 C 0 0 0 0 0 0 1.3573 7.7556 -0.8681 O 0 0 0 0 0 0 0.2530 9.7185 -0.0618 C 0 0 0 0 0 0 1.6060 10.4564 -0.1208 C 0 0 0 0 0 0 1.4767 11.9690 0.1156 C 0 0 0 0 0 0 2.7926 12.6687 0.0647 C 0 0 0 0 0 0 3.3876 13.1720 -1.0136 N 0 0 0 0 0 0 4.5445 13.6301 -0.4599 C 0 0 0 0 0 0 4.7225 13.3987 0.8340 N 0 0 0 0 0 0 3.5337 12.7493 1.1979 O 0 0 0 0 0 0 5.5924 14.2440 -1.2978 C 0 0 0 0 0 0 6.0108 13.5638 -2.4648 C 0 0 0 0 0 0 7.0163 14.0905 -3.2985 C 0 0 0 0 0 0 7.6192 15.3186 -2.9749 C 0 0 0 0 0 0 7.2075 16.0152 -1.8239 C 0 0 0 0 0 0 6.1998 15.4892 -0.9895 C 0 0 0 0 0 0 5.7169 16.4260 0.3819 Cl 0 0 0 0 0 0 -0.6522 -1.3441 0.6118 H 0 0 0 0 0 0 -2.2043 -0.6675 1.1106 H 0 0 0 0 0 0 -1.7691 -0.7302 -0.6091 H 0 0 0 0 0 0 -2.5021 1.6195 0.0315 H 0 0 0 0 0 0 0.9277 3.0988 -0.0074 H 0 0 0 0 0 0 1.3202 5.4912 -0.0082 H 0 0 0 0 0 0 -2.9304 6.2026 0.4255 H 0 0 0 0 0 0 -3.3254 3.7818 0.4423 H 0 0 0 0 0 0 -1.3945 7.9763 0.6066 H 0 0 0 0 0 0 -0.4156 10.1084 -0.8299 H 0 0 0 0 0 0 -0.2213 9.9060 0.9022 H 0 0 0 0 0 0 2.2870 10.0320 0.6191 H 0 0 0 0 0 0 2.0745 10.2899 -1.0928 H 0 0 0 0 0 0 0.8230 12.4151 -0.6342 H 0 0 0 0 0 0 1.0232 12.1644 1.0875 H 0 0 0 0 0 0 5.5487 12.6194 -2.7154 H 0 0 0 0 0 0 7.3231 13.5513 -4.1838 H 0 0 0 0 0 0 8.3913 15.7289 -3.6099 H 0 0 0 0 0 0 7.6617 16.9642 -1.5787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC04433539 > 7.70435 > 0.000129459 > 1 > ZINC04433539-5469 $$$$ ZINC04436519 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.3640 -5.7382 -4.3885 C 0 0 0 0 0 0 6.4790 -5.7821 -3.1505 C 0 0 0 0 0 0 5.5629 -4.9714 -3.0399 O 0 0 0 0 0 0 6.7726 -6.7415 -2.2551 N 0 0 0 0 0 0 6.1439 -7.0430 -1.0137 C 0 0 0 0 0 0 6.4358 -8.2919 -0.4268 C 0 0 0 0 0 0 5.8562 -8.6539 0.8036 C 0 0 0 0 0 0 4.9837 -7.7703 1.4659 C 0 0 0 0 0 0 4.6923 -6.5067 0.9009 C 0 0 0 0 0 0 5.2765 -6.1537 -0.3338 C 0 0 0 0 0 0 3.8181 -5.5521 1.4863 N 0 0 0 0 0 0 3.2546 -5.5067 2.7064 C 0 0 0 0 0 0 3.4217 -6.3486 3.5854 O 0 0 0 0 0 0 2.3544 -4.2997 2.9895 C 0 0 0 0 0 0 2.3404 -3.4239 1.8635 O 0 0 0 0 0 0 1.6196 -2.2928 1.9110 C 0 0 0 0 0 0 0.9534 -1.9537 2.8890 O 0 0 0 0 0 0 1.7137 -1.4917 0.6555 C 0 0 0 0 0 0 1.0190 -0.2655 0.5653 C 0 0 0 0 0 0 1.0882 0.5142 -0.6057 C 0 0 0 0 0 0 1.8491 0.0930 -1.7140 C 0 0 0 0 0 0 2.5465 -1.1373 -1.6267 C 0 0 0 0 0 0 2.4790 -1.9192 -0.4562 C 0 0 0 0 0 0 1.8543 0.9256 -2.8132 O 0 0 0 0 0 0 2.5597 0.6088 -3.9324 C 0 0 0 0 0 0 3.8882 0.5112 -3.6764 F 0 0 0 0 0 0 2.1233 -0.5486 -4.4889 F 0 0 0 0 0 0 7.2779 -6.6655 -4.9547 H 0 0 0 0 0 0 7.0648 -4.9155 -5.0389 H 0 0 0 0 0 0 8.4070 -5.5874 -4.1105 H 0 0 0 0 0 0 7.5203 -7.3609 -2.5225 H 0 0 0 0 0 0 7.0997 -8.9894 -0.9165 H 0 0 0 0 0 0 6.0772 -9.6157 1.2430 H 0 0 0 0 0 0 4.5504 -8.0880 2.4024 H 0 0 0 0 0 0 5.0532 -5.1822 -0.7459 H 0 0 0 0 0 0 3.5888 -4.7528 0.9147 H 0 0 0 0 0 0 2.7286 -3.7817 3.8745 H 0 0 0 0 0 0 1.3467 -4.6557 3.2110 H 0 0 0 0 0 0 0.4262 0.0857 1.3987 H 0 0 0 0 0 0 0.5503 1.4495 -0.6562 H 0 0 0 0 0 0 3.1431 -1.5059 -2.4482 H 0 0 0 0 0 0 3.0254 -2.8501 -0.4337 H 0 0 0 0 0 0 2.4219 1.4012 -4.6666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC04436519 > -8.62753 > 0.000123937 > 1 > ZINC04436519-5470 $$$$ ZINC04437067 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.5636 0.6589 -4.8399 C 0 0 0 0 0 0 5.0112 -0.1357 -3.8562 C 0 0 0 0 0 0 4.5821 -0.0312 -2.4102 C 0 0 0 0 0 0 4.0411 -1.2634 -1.8455 N 0 0 1 0 0 0 3.7498 -1.3565 -0.1576 S 0 0 0 0 0 0 4.9309 -0.8077 0.5233 O 0 0 0 0 0 0 3.2794 -2.7223 0.1102 O 0 0 0 0 0 0 2.3721 -0.2326 0.0659 C 0 0 0 0 0 0 1.0542 -0.7138 -0.0459 C 0 0 0 0 0 0 -0.0293 0.1721 0.1196 C 0 0 0 0 0 0 0.2006 1.5407 0.3835 C 0 0 0 0 0 0 1.5320 2.0096 0.5124 C 0 0 0 0 0 0 2.6155 1.1233 0.3524 C 0 0 0 0 0 0 -0.9346 2.3760 0.5543 N 0 0 0 0 0 0 -1.0470 3.6994 0.3403 C 0 0 0 0 0 0 -0.1205 4.4143 -0.0337 O 0 0 0 0 0 0 -2.3783 4.2817 0.6169 C 0 0 0 0 0 0 -2.7275 5.5160 1.1161 C 0 0 0 0 0 0 -4.1607 5.7000 1.1894 C 0 0 0 0 0 0 -4.9441 6.7905 1.6371 C 0 0 0 0 0 0 -6.3517 6.7563 1.6232 C 0 0 0 0 0 0 -7.0203 5.6121 1.1541 C 0 0 0 0 0 0 -6.2801 4.5061 0.7001 C 0 0 0 0 0 0 -4.8730 4.5502 0.7186 C 0 0 0 0 0 0 -3.7591 3.2933 0.2011 S 0 0 0 0 0 0 -1.6858 6.7604 1.6368 Cl 0 0 0 0 0 0 4.9138 0.5352 -5.8546 H 0 0 0 0 0 0 3.8447 1.4430 -4.6510 H 0 0 0 0 0 0 5.7350 -0.9064 -4.0840 H 0 0 0 0 0 0 3.8490 0.7685 -2.2978 H 0 0 0 0 0 0 5.4558 0.2644 -1.8263 H 0 0 0 0 0 0 3.2544 -1.6474 -2.3641 H 0 0 0 0 0 0 0.8837 -1.7608 -0.2519 H 0 0 0 0 0 0 -1.0362 -0.2105 0.0331 H 0 0 0 0 0 0 1.7440 3.0439 0.7434 H 0 0 0 0 0 0 3.6325 1.4753 0.4505 H 0 0 0 0 0 0 -1.7986 1.9177 0.7960 H 0 0 0 0 0 0 -4.4346 7.6722 1.9972 H 0 0 0 0 0 0 -6.9176 7.6092 1.9721 H 0 0 0 0 0 0 -8.1019 5.5856 1.1420 H 0 0 0 0 0 0 -6.7873 3.6245 0.3362 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC04437067 > -2.78045 > 9.99348e-05 > 1 > 4_S_5_3_32 > 4_S_5_3_32 > ZINC04437067-5471 $$$$ ZINC04438699 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.0820 13.7570 -1.5644 C 0 0 0 0 0 0 -6.2224 12.9437 -0.9861 C 0 0 0 0 0 0 -7.4027 13.5842 -0.5608 C 0 0 0 0 0 0 -8.4577 12.8245 -0.0233 C 0 0 0 0 0 0 -8.3380 11.4267 0.0931 C 0 0 0 0 0 0 -7.1593 10.7695 -0.3258 C 0 0 0 0 0 0 -6.1012 11.5433 -0.8677 C 0 0 0 0 0 0 -7.1099 9.3997 -0.1823 O 0 0 0 0 0 0 -5.9103 8.7317 -0.5455 C 0 0 0 0 0 0 -6.0628 7.2419 -0.2520 C 0 0 0 0 0 0 -5.9225 6.3884 -1.1306 O 0 0 0 0 0 0 -6.3363 6.9875 1.0436 O 0 0 0 0 0 0 -6.5684 5.6584 1.5129 C 0 0 2 0 0 0 -7.1750 5.1060 0.7918 H 0 0 0 0 0 0 -7.3814 5.7641 2.8142 C 0 0 0 0 0 0 -5.2338 4.9043 1.7050 C 0 0 0 0 0 0 -4.7765 4.7373 2.8353 O 0 0 0 0 0 0 -4.6401 4.4697 0.5799 N 0 0 0 0 0 0 -3.4228 3.7591 0.4111 C 0 0 0 0 0 0 -2.8289 3.7929 -0.8668 C 0 0 0 0 0 0 -1.6291 3.1015 -1.1197 C 0 0 0 0 0 0 -1.0075 2.3477 -0.0957 C 0 0 0 0 0 0 -1.6049 2.3125 1.1816 C 0 0 0 0 0 0 -2.8047 3.0040 1.4347 C 0 0 0 0 0 0 0.2121 1.6347 -0.2613 N 0 0 0 0 0 0 0.8498 1.2786 -1.3899 C 0 0 0 0 0 0 0.4530 1.5104 -2.5282 O 0 0 0 0 0 0 2.1536 0.5157 -1.1997 C 0 0 0 0 0 0 -9.6512 10.5225 0.7580 Cl 0 0 0 0 0 0 -4.3385 13.9642 -0.7942 H 0 0 0 0 0 0 -4.5943 13.2179 -2.3772 H 0 0 0 0 0 0 -5.4384 14.7083 -1.9608 H 0 0 0 0 0 0 -7.5059 14.6568 -0.6436 H 0 0 0 0 0 0 -9.3643 13.3121 0.3030 H 0 0 0 0 0 0 -5.1844 11.0821 -1.2009 H 0 0 0 0 0 0 -5.0672 9.1206 0.0264 H 0 0 0 0 0 0 -5.7037 8.8710 -1.6071 H 0 0 0 0 0 0 -6.8467 6.3426 3.5686 H 0 0 0 0 0 0 -8.3390 6.2536 2.6374 H 0 0 0 0 0 0 -7.5830 4.7781 3.2338 H 0 0 0 0 0 0 -5.0897 4.7880 -0.2712 H 0 0 0 0 0 0 -3.2835 4.3578 -1.6680 H 0 0 0 0 0 0 -1.2032 3.1719 -2.1090 H 0 0 0 0 0 0 -1.1547 1.7473 1.9841 H 0 0 0 0 0 0 -3.2357 2.9353 2.4221 H 0 0 0 0 0 0 0.6445 1.3180 0.5910 H 0 0 0 0 0 0 1.9739 -0.4285 -0.6857 H 0 0 0 0 0 0 2.6071 0.2941 -2.1664 H 0 0 0 0 0 0 2.8633 1.1060 -0.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04438699 > 13_R_12_16_15_14 > -5.69156 > 0.000123919 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC04438699-5472 $$$$ ZINC04439741 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.4244 1.0377 -1.8273 C 0 0 0 0 0 0 2.3638 1.0015 -0.7327 C 0 0 0 0 0 0 2.4325 1.8701 0.3904 C 0 0 0 0 0 0 1.4560 1.7762 1.4054 C 0 0 0 0 0 0 0.4007 0.8530 1.2994 C 0 0 0 0 0 0 0.3156 0.0131 0.1751 C 0 0 0 0 0 0 1.2907 0.0826 -0.8369 C 0 0 0 0 0 0 1.1372 -0.9575 -2.2077 Cl 0 0 0 0 0 0 3.4505 2.8225 0.5303 N 0 0 0 0 0 0 3.2997 3.9911 -0.0053 C 0 0 0 0 0 0 2.1483 4.3253 -0.7157 N 0 0 0 0 0 0 1.4573 3.5910 -0.7928 H 0 0 0 0 0 0 1.9577 5.5733 -1.2868 C 0 0 0 0 0 0 2.8664 6.4923 -1.1784 N 0 0 0 0 0 0 4.0639 6.1221 -0.4479 C 0 0 0 0 0 0 4.2910 4.9814 0.1073 N 0 0 0 0 0 0 5.1512 7.1719 -0.3062 C 0 0 0 0 0 0 5.2732 7.5383 2.1531 C 0 0 0 0 0 0 6.0191 7.1096 3.4262 C 0 0 0 0 0 0 7.4518 7.3942 3.3300 N 0 0 0 0 0 0 8.1084 6.8796 2.1274 C 0 0 0 0 0 0 7.3532 7.2850 0.8489 C 0 0 0 0 0 0 8.1514 7.9328 4.3603 C 0 0 0 0 0 0 9.4402 7.4509 4.6891 C 0 0 0 0 0 0 10.1663 8.0118 5.7576 C 0 0 0 0 0 0 9.6145 9.0641 6.5106 C 0 0 0 0 0 0 8.3346 9.5535 6.1926 C 0 0 0 0 0 0 7.6078 8.9912 5.1252 C 0 0 0 0 0 0 0.7758 5.7894 -1.9619 N 0 0 0 0 0 0 3.0362 1.5395 -2.7134 H 0 0 0 0 0 0 4.3357 1.5461 -1.5153 H 0 0 0 0 0 0 3.7168 0.0261 -2.1103 H 0 0 0 0 0 0 1.5149 2.4130 2.2772 H 0 0 0 0 0 0 -0.3420 0.7842 2.0815 H 0 0 0 0 0 0 -0.4955 -0.6962 0.0900 H 0 0 0 0 0 0 5.8033 7.0826 -1.1763 H 0 0 0 0 0 0 4.7211 8.1746 -0.3342 H 0 0 0 0 0 0 5.2746 8.6271 2.0749 H 0 0 0 0 0 0 4.2294 7.2278 2.2265 H 0 0 0 0 0 0 5.8958 6.0368 3.5869 H 0 0 0 0 0 0 5.5675 7.5848 4.2980 H 0 0 0 0 0 0 8.1788 5.7928 2.2031 H 0 0 0 0 0 0 9.1328 7.2514 2.0593 H 0 0 0 0 0 0 7.8042 6.7822 -0.0083 H 0 0 0 0 0 0 7.4640 8.3582 0.6817 H 0 0 0 0 0 0 9.8855 6.6329 4.1432 H 0 0 0 0 0 0 11.1473 7.6310 6.0039 H 0 0 0 0 0 0 10.1720 9.4944 7.3312 H 0 0 0 0 0 0 7.9114 10.3643 6.7684 H 0 0 0 0 0 0 6.6366 9.4025 4.8977 H 0 0 0 0 0 0 0.0285 5.1227 -2.1018 H 0 0 0 0 0 0 0.5674 6.6701 -2.4156 H 0 0 0 0 0 0 5.9124 6.9476 0.9493 N 0 3 0 0 0 0 5.8540 5.9419 1.0752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04439741 > 8.12422 > 6.73381e-05 > 1 > ZINC04439741-5473 $$$$ ZINC04440777 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.4942 -2.1071 -2.9205 C 0 0 0 0 0 0 -6.2441 -1.6064 -4.2131 C 0 0 0 0 0 0 -5.8687 -0.2595 -4.3849 C 0 0 0 0 0 0 -5.7464 0.5876 -3.2670 C 0 0 0 0 0 0 -6.0039 0.0913 -1.9716 C 0 0 0 0 0 0 -6.3736 -1.2598 -1.8015 C 0 0 0 0 0 0 -5.8737 1.0007 -0.7632 C 0 0 0 0 0 0 -4.5287 0.9524 -0.2224 N 0 0 0 0 0 0 -3.3663 1.4484 -0.7769 C 0 0 0 0 0 0 -2.3688 1.1423 0.1017 C 0 0 0 0 0 0 -3.0064 0.4757 1.1888 C 0 0 0 0 0 0 -4.3108 0.3681 0.9795 N 0 0 0 0 0 0 -1.0042 1.5117 -0.0657 N 0 0 0 0 0 0 0.1151 0.9454 0.4565 C 0 0 0 0 0 0 0.2144 -0.4648 1.3476 S 0 0 0 0 0 0 1.1812 1.7082 0.1072 N 0 0 0 0 0 0 2.5666 1.4084 0.4657 C 0 0 0 0 0 0 3.5216 2.4650 -0.1042 C 0 0 0 0 0 0 4.9857 2.1816 0.2629 C 0 0 0 0 0 0 5.8730 3.1875 -0.2855 N 0 0 0 0 0 0 6.3119 3.2882 -1.6000 C 0 0 0 0 0 0 7.1311 4.3927 -1.6592 C 0 0 0 0 0 0 7.2079 4.9809 -0.3998 N 0 0 0 0 0 0 6.4429 4.2127 0.3639 C 0 0 0 0 0 0 -5.3690 1.8773 -3.4399 F 0 0 0 0 0 0 -6.7754 -3.1420 -2.7854 H 0 0 0 0 0 0 -6.3354 -2.2560 -5.0716 H 0 0 0 0 0 0 -5.6706 0.1270 -5.3735 H 0 0 0 0 0 0 -6.5567 -1.6491 -0.8096 H 0 0 0 0 0 0 -6.5887 0.7060 0.0066 H 0 0 0 0 0 0 -6.1074 2.0310 -1.0332 H 0 0 0 0 0 0 -3.3621 1.9549 -1.7311 H 0 0 0 0 0 0 -2.5920 0.0891 2.1087 H 0 0 0 0 0 0 -0.8594 2.2790 -0.6994 H 0 0 0 0 0 0 1.0239 2.5522 -0.4184 H 0 0 0 0 0 0 2.6584 1.3695 1.5528 H 0 0 0 0 0 0 2.8350 0.4209 0.0853 H 0 0 0 0 0 0 3.4225 2.5009 -1.1902 H 0 0 0 0 0 0 3.2432 3.4522 0.2679 H 0 0 0 0 0 0 5.1109 2.1553 1.3466 H 0 0 0 0 0 0 5.2957 1.2063 -0.1148 H 0 0 0 0 0 0 6.0183 2.5880 -2.3681 H 0 0 0 0 0 0 7.6665 4.8059 -2.5023 H 0 0 0 0 0 0 6.2911 4.4041 1.4167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 24 44 1 0 0 0 M END > ZINC04440777 > 7.33869 > 8.96158e-05 > 1 > ZINC04440777-5474 $$$$ ZINC04443507 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3966 -2.6677 -4.3102 C 0 0 0 0 0 0 -0.9941 -2.9983 -4.5633 N 0 0 0 0 0 0 0.0502 -2.8639 -3.6580 C 0 0 0 0 0 0 1.2161 -2.9360 -4.3036 C 0 0 0 0 0 0 0.9591 -3.1334 -5.6364 N 0 0 0 0 0 0 1.6621 -3.2531 -6.3468 H 0 0 0 0 0 0 -0.4045 -3.2313 -5.8197 C 0 0 0 0 0 0 -0.8931 -3.5269 -6.9814 N 0 0 0 0 0 0 -2.3028 -3.7205 -7.0026 N 0 0 0 0 0 0 -2.7664 -4.5067 -7.8953 C 0 0 0 0 0 0 -2.0722 -5.3897 -8.8735 C 0 0 0 0 0 0 -2.6367 -5.5859 -10.1505 C 0 0 0 0 0 0 -1.9897 -6.4368 -11.0607 C 0 0 0 0 0 0 -0.8535 -7.0963 -10.7723 N 0 0 0 0 0 0 -0.3176 -6.9253 -9.5503 C 0 0 0 0 0 0 -0.8883 -6.0971 -8.5730 C 0 0 0 0 0 0 2.4520 -2.8393 -3.6980 N 0 0 0 0 0 0 2.5045 -2.6505 -2.2974 C 0 0 0 0 0 0 3.5890 -2.5304 -1.7231 O 0 0 0 0 0 0 1.2741 -2.6078 -1.5932 N 0 0 0 0 0 0 -0.0043 -2.6957 -2.2039 C 0 0 0 0 0 0 -1.0426 -2.6479 -1.5387 O 0 0 0 0 0 0 1.3141 -2.2724 -0.1805 C 0 0 0 0 0 0 1.1741 -0.7845 0.1098 C 0 0 0 0 0 0 -0.0815 -0.2427 0.4585 C 0 0 0 0 0 0 -0.2118 1.1364 0.7150 C 0 0 0 0 0 0 0.9134 1.9789 0.6235 C 0 0 0 0 0 0 2.1674 1.4433 0.2753 C 0 0 0 0 0 0 2.2975 0.0652 0.0191 C 0 0 0 0 0 0 3.2475 2.2539 0.1852 F 0 0 0 0 0 0 3.7105 -2.8953 -4.3930 C 0 0 0 0 0 0 -2.9943 -3.5775 -4.2556 H 0 0 0 0 0 0 -2.5462 -2.1066 -3.3906 H 0 0 0 0 0 0 -2.7962 -2.0400 -5.1071 H 0 0 0 0 0 0 -3.8553 -4.5549 -7.9779 H 0 0 0 0 0 0 -3.5478 -5.0830 -10.4395 H 0 0 0 0 0 0 -2.3991 -6.5955 -12.0475 H 0 0 0 0 0 0 0.5907 -7.4716 -9.3430 H 0 0 0 0 0 0 -0.4236 -6.0034 -7.6028 H 0 0 0 0 0 0 2.2405 -2.6650 0.2416 H 0 0 0 0 0 0 0.5261 -2.8459 0.3112 H 0 0 0 0 0 0 -0.9505 -0.8833 0.5233 H 0 0 0 0 0 0 -1.1748 1.5480 0.9799 H 0 0 0 0 0 0 0.8196 3.0369 0.8185 H 0 0 0 0 0 0 3.2657 -0.3330 -0.2478 H 0 0 0 0 0 0 4.2170 -1.9424 -4.2271 H 0 0 0 0 0 0 4.2770 -3.7307 -3.9768 H 0 0 0 0 0 0 3.5230 -3.0500 -5.4540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC04443507 > -22.0143 > 0.000119869 > 1 > ZINC04443507-5475 $$$$ ZINC04443926 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.9044 -4.0129 4.0969 C 0 0 0 0 0 0 1.5562 -4.5062 2.8248 C 0 0 0 0 0 0 1.2319 -3.6112 1.7864 C 0 0 0 0 0 0 1.2499 -2.2191 2.0154 C 0 0 0 0 0 0 1.6079 -1.7295 3.2904 C 0 0 0 0 0 0 1.9312 -2.6243 4.3291 C 0 0 0 0 0 0 0.8953 -1.2673 0.8867 C 0 0 0 0 0 0 0.5369 0.0235 1.3635 O 0 0 0 0 0 0 -0.0419 0.9060 0.4807 C 0 0 0 0 0 0 -0.0843 0.7195 -0.9226 C 0 0 0 0 0 0 -0.7488 1.6518 -1.7421 C 0 0 0 0 0 0 -1.3786 2.7729 -1.1703 C 0 0 0 0 0 0 -1.3318 2.9777 0.2252 C 0 0 0 0 0 0 -0.6437 2.0516 1.0354 C 0 0 0 0 0 0 -2.0263 4.1215 0.8542 C 0 0 0 0 0 0 -3.2756 4.3747 0.8177 N 0 0 0 0 0 0 -4.1709 3.4876 0.2030 N 0 0 0 0 0 0 -4.5145 2.2207 0.5435 C 0 0 0 0 0 0 -5.3801 1.6816 -0.3232 N 0 0 0 0 0 0 -5.6540 2.6616 -1.2564 N 0 0 0 0 0 0 -4.9155 3.7093 -0.8954 C 0 0 0 0 0 0 -4.8789 5.2705 -1.8088 S 0 0 0 0 0 0 -3.9642 1.4768 1.6734 C 0 0 0 0 0 0 -3.4888 0.2057 1.8029 C 0 0 0 0 0 0 -3.0167 0.1325 3.1067 C 0 0 0 0 0 0 -3.1692 1.2301 3.8234 N 0 0 0 0 0 0 -3.7784 2.0495 2.9234 N 0 0 0 0 0 0 -4.0406 2.9997 3.1499 H 0 0 0 0 0 0 -2.3909 -1.1687 3.4386 C 0 0 0 0 0 0 -2.6831 -1.9955 2.1437 C 0 0 0 0 0 0 -3.2548 -1.0463 1.0383 C 0 0 0 0 0 0 2.1527 -4.6988 4.8942 H 0 0 0 0 0 0 1.5380 -5.5717 2.6459 H 0 0 0 0 0 0 0.9655 -3.9969 0.8131 H 0 0 0 0 0 0 1.6306 -0.6654 3.4782 H 0 0 0 0 0 0 2.1998 -2.2437 5.3041 H 0 0 0 0 0 0 0.0671 -1.7036 0.3256 H 0 0 0 0 0 0 1.7530 -1.1897 0.2173 H 0 0 0 0 0 0 0.3785 -0.1348 -1.3927 H 0 0 0 0 0 0 -0.7871 1.4992 -2.8112 H 0 0 0 0 0 0 -1.9047 3.4726 -1.8050 H 0 0 0 0 0 0 -0.6249 2.1816 2.1089 H 0 0 0 0 0 0 -1.3763 4.7964 1.4174 H 0 0 0 0 0 0 -5.8288 4.9068 -2.6742 H 0 0 0 0 0 0 -1.3196 -1.0491 3.6007 H 0 0 0 0 0 0 -2.8311 -1.6205 4.3275 H 0 0 0 0 0 0 -1.8080 -2.5493 1.8044 H 0 0 0 0 0 0 -3.4455 -2.7380 2.3817 H 0 0 0 0 0 0 -4.1672 -1.4450 0.5934 H 0 0 0 0 0 0 -2.5292 -0.8954 0.2388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04443926 > 60.0869 > 0.000125945 > 1 > ZINC04443926-5476 $$$$ ZINC04443984 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.1187 10.5467 1.2973 C 0 0 0 0 0 0 -0.8883 11.3078 1.9298 C 0 0 0 0 0 0 -2.1035 10.7029 2.3197 C 0 0 0 0 0 0 -2.3263 9.3307 2.0823 C 0 0 0 0 0 0 -1.2964 8.5844 1.4432 C 0 0 0 0 0 0 -0.0822 9.1735 1.0498 C 0 0 0 0 0 0 -1.8257 7.3117 1.3657 N 0 0 0 0 0 0 -1.4294 6.4516 0.9819 H 0 0 0 0 0 0 -3.0478 7.3348 1.9132 C 0 0 0 0 0 0 -3.4192 8.5301 2.3702 N 0 0 0 0 0 0 -3.9525 6.1868 2.0312 C 0 0 0 0 0 0 -3.8723 4.8730 1.6665 C 0 0 0 0 0 0 -5.0396 4.0144 1.9749 C 0 0 0 0 0 0 -6.0153 4.4369 2.5954 O 0 0 0 0 0 0 -5.0602 2.6996 1.5376 N 0 0 0 0 0 0 -4.0275 2.2125 0.9420 C 0 0 0 0 0 0 -2.8264 2.9000 0.7023 N 0 0 0 0 0 0 -2.7199 4.2243 0.9949 C 0 0 0 0 0 0 -1.6780 4.8145 0.6980 O 0 0 0 0 0 0 -1.6694 2.1764 0.1224 C 0 0 0 0 0 0 -1.6564 2.2458 -1.4192 C 0 0 0 0 0 0 -0.5310 1.4297 -2.0290 C 0 0 0 0 0 0 -0.7615 0.2620 -2.6599 C 0 0 0 0 0 0 0.3170 -0.5772 -3.3220 C 0 0 0 0 0 0 1.6266 0.2044 -3.5194 C 0 0 0 0 0 0 1.9782 1.0174 -2.2675 C 0 0 0 0 0 0 0.8678 2.0262 -1.9221 C 0 0 0 0 0 0 -4.1899 0.4963 0.3507 S 0 0 0 0 0 0 1.0460 11.0197 1.0025 H 0 0 0 0 0 0 -0.7288 12.3608 2.1171 H 0 0 0 0 0 0 -2.8766 11.2786 2.8033 H 0 0 0 0 0 0 0.6823 8.5844 0.5669 H 0 0 0 0 0 0 -4.8666 6.5016 2.5151 H 0 0 0 0 0 0 -1.6212 1.1411 0.4587 H 0 0 0 0 0 0 -0.7377 2.5894 0.5119 H 0 0 0 0 0 0 -1.5587 3.2793 -1.7552 H 0 0 0 0 0 0 -2.6067 1.8879 -1.8167 H 0 0 0 0 0 0 -1.7655 -0.1350 -2.7078 H 0 0 0 0 0 0 0.4912 -1.4555 -2.6995 H 0 0 0 0 0 0 -0.0473 -0.9381 -4.2843 H 0 0 0 0 0 0 2.4372 -0.4813 -3.7692 H 0 0 0 0 0 0 1.5236 0.8814 -4.3688 H 0 0 0 0 0 0 2.1242 0.3362 -1.4280 H 0 0 0 0 0 0 2.9252 1.5399 -2.4072 H 0 0 0 0 0 0 0.9188 2.8801 -2.5987 H 0 0 0 0 0 0 1.0383 2.4155 -0.9187 H 0 0 0 0 0 0 -5.4374 0.3077 0.7903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04443984 > -21.1453 > 8.13132e-05 > 1 > ZINC04443984-5477 $$$$ ZINC04445393 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.2628 7.9090 5.2273 C 0 0 0 0 0 0 -3.8974 7.4808 4.0316 O 0 0 0 0 0 0 -4.5287 6.2571 4.0318 C 0 0 0 0 0 0 -4.6568 5.4250 5.1664 C 0 0 0 0 0 0 -5.3338 4.1957 5.0721 C 0 0 0 0 0 0 -5.8888 3.7617 3.8420 C 0 0 0 0 0 0 -5.7452 4.5837 2.6956 C 0 0 0 0 0 0 -5.0820 5.8267 2.8136 C 0 0 0 0 0 0 -6.3100 4.1469 1.3897 C 0 0 0 0 0 0 -5.8043 4.2409 0.2218 N 0 0 0 0 0 0 -4.4961 4.6959 0.0154 N 0 0 0 0 0 0 -3.2917 4.1688 0.3719 C 0 0 0 0 0 0 -2.2770 4.9637 -0.0032 N 0 0 0 0 0 0 -2.8328 6.0328 -0.6709 N 0 0 0 0 0 0 -4.1451 5.8173 -0.6396 C 0 0 0 0 0 0 -5.3530 6.9509 -1.3697 S 0 0 0 0 0 0 -3.0170 2.9031 1.0881 C 0 0 0 0 0 0 -1.7540 2.4719 1.5981 C 0 0 0 0 0 0 -1.9981 1.2628 2.1860 C 0 0 0 0 0 0 -3.3412 1.0215 2.0212 N 0 0 0 0 0 0 -3.8355 0.2065 2.3562 H 0 0 0 0 0 0 -3.9680 2.0098 1.3571 N 0 0 0 0 0 0 -1.1138 0.3339 2.8874 C 0 0 0 0 0 0 0.1310 0.7825 3.3818 C 0 0 0 0 0 0 0.9955 -0.0953 4.0649 C 0 0 0 0 0 0 0.6239 -1.4382 4.2606 C 0 0 0 0 0 0 -0.6116 -1.9001 3.7704 C 0 0 0 0 0 0 -1.4742 -1.0191 3.0885 C 0 0 0 0 0 0 -6.5675 2.5661 3.7061 O 0 0 0 0 0 0 -6.5731 1.6589 4.7982 C 0 0 0 0 0 0 -2.4899 7.2065 5.5423 H 0 0 0 0 0 0 -2.7819 8.8716 5.0538 H 0 0 0 0 0 0 -3.9835 8.0415 6.0353 H 0 0 0 0 0 0 -4.2523 5.7109 6.1250 H 0 0 0 0 0 0 -5.4153 3.6024 5.9691 H 0 0 0 0 0 0 -4.9933 6.4761 1.9559 H 0 0 0 0 0 0 -7.2923 3.6741 1.4699 H 0 0 0 0 0 0 -4.4294 7.7743 -1.8710 H 0 0 0 0 0 0 -0.8129 2.9957 1.5264 H 0 0 0 0 0 0 0.4279 1.8116 3.2410 H 0 0 0 0 0 0 1.9443 0.2632 4.4375 H 0 0 0 0 0 0 1.2874 -2.1134 4.7823 H 0 0 0 0 0 0 -0.8959 -2.9327 3.9136 H 0 0 0 0 0 0 -2.4104 -1.3997 2.7098 H 0 0 0 0 0 0 -7.1115 2.0683 5.6537 H 0 0 0 0 0 0 -7.0805 0.7418 4.4993 H 0 0 0 0 0 0 -5.5594 1.3910 5.0998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC04445393 > 56.3704 > 9.29226e-05 > 1 > ZINC04445393-5478 $$$$ ZINC04445643 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.1844 2.1250 2.7105 C 0 0 0 0 0 0 0.0061 1.3730 2.1508 C 0 0 0 0 0 0 1.2340 1.3764 2.8430 C 0 0 0 0 0 0 2.3333 0.6577 2.3361 C 0 0 0 0 0 0 2.2150 -0.0617 1.1277 C 0 0 0 0 0 0 0.9787 -0.0813 0.4476 C 0 0 0 0 0 0 -0.1203 0.6376 0.9549 C 0 0 0 0 0 0 3.3172 -0.7443 0.6040 N 0 0 0 0 0 0 4.1139 -0.1209 -0.2055 C 0 0 0 0 0 0 3.8775 1.2040 -0.5483 N 0 0 0 0 0 0 3.0574 1.6084 -0.1143 H 0 0 0 0 0 0 4.7179 1.8802 -1.4122 C 0 0 0 0 0 0 5.7676 1.3273 -1.9488 N 0 0 0 0 0 0 5.9826 -0.0143 -1.5807 C 0 0 0 0 0 0 5.2467 -0.7237 -0.7819 N 0 0 0 0 0 0 7.0707 -0.6392 -2.1130 N 0 0 0 0 0 0 4.3681 3.3225 -1.7227 C 0 0 0 0 0 0 6.1834 4.9299 -2.3257 C 0 0 0 0 0 0 7.3003 5.1797 -3.3526 C 0 0 0 0 0 0 6.7709 5.2949 -4.7137 N 0 0 0 0 0 0 5.9009 4.1932 -5.1320 C 0 0 0 0 0 0 4.7843 3.9283 -4.1068 C 0 0 0 0 0 0 7.2078 6.2418 -5.5808 C 0 0 0 0 0 0 7.4529 5.9222 -6.9374 C 0 0 0 0 0 0 7.9055 6.9077 -7.8362 C 0 0 0 0 0 0 8.1164 8.2243 -7.3913 C 0 0 0 0 0 0 7.8754 8.5553 -6.0467 C 0 0 0 0 0 0 7.4244 7.5706 -5.1462 C 0 0 0 0 0 0 8.5489 9.1704 -8.2547 F 0 0 0 0 0 0 -1.7570 1.4776 3.3757 H 0 0 0 0 0 0 -0.8652 2.9997 3.2780 H 0 0 0 0 0 0 -1.8457 2.4641 1.9125 H 0 0 0 0 0 0 1.3311 1.9131 3.7765 H 0 0 0 0 0 0 3.2642 0.6510 2.8866 H 0 0 0 0 0 0 0.8640 -0.6585 -0.4598 H 0 0 0 0 0 0 -1.0669 0.6049 0.4335 H 0 0 0 0 0 0 7.2785 -1.6005 -1.8821 H 0 0 0 0 0 0 7.7413 -0.2226 -2.7356 H 0 0 0 0 0 0 3.3411 3.3940 -2.0859 H 0 0 0 0 0 0 4.4343 3.9148 -0.8081 H 0 0 0 0 0 0 5.5643 5.8232 -2.2254 H 0 0 0 0 0 0 6.6285 4.7356 -1.3482 H 0 0 0 0 0 0 8.0099 4.3503 -3.3357 H 0 0 0 0 0 0 7.8783 6.0584 -3.0638 H 0 0 0 0 0 0 6.5094 3.2977 -5.2722 H 0 0 0 0 0 0 5.4410 4.4090 -6.0984 H 0 0 0 0 0 0 4.2391 3.0258 -4.3890 H 0 0 0 0 0 0 4.0686 4.7523 -4.1224 H 0 0 0 0 0 0 7.3181 4.9175 -7.3083 H 0 0 0 0 0 0 8.0970 6.6581 -8.8695 H 0 0 0 0 0 0 8.0357 9.5699 -5.7123 H 0 0 0 0 0 0 7.2325 7.8637 -4.1257 H 0 0 0 0 0 0 5.3407 3.7831 -2.7402 N 0 3 0 0 0 0 5.9520 2.9646 -2.7715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04445643 > -53.9479 > 7.76173e-05 > 1 > ZINC04445643-5479 $$$$ ZINC04447251 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.5489 -2.1460 1.0842 C 0 0 0 0 0 0 7.2210 -1.4300 1.2197 C 0 0 0 0 0 0 6.4233 -1.6286 2.3653 C 0 0 0 0 0 0 5.1880 -0.9635 2.4893 C 0 0 0 0 0 0 4.7413 -0.1018 1.4693 C 0 0 0 0 0 0 5.5394 0.1003 0.3237 C 0 0 0 0 0 0 6.7754 -0.5643 0.1996 C 0 0 0 0 0 0 3.1851 0.7126 1.6627 S 0 0 0 0 0 0 2.6120 1.2102 0.0155 C 0 0 0 0 0 0 1.1891 1.7260 0.0538 C 0 0 0 0 0 0 0.1308 0.8905 0.1313 C 0 0 0 0 0 0 -1.2186 1.4334 0.1625 C 0 0 0 0 0 0 -2.2401 0.7532 0.2305 O 0 0 0 0 0 0 -1.2768 2.7748 0.1052 N 0 0 0 0 0 0 -0.1821 3.6426 0.0087 C 0 0 0 0 0 0 1.0015 3.1105 -0.0218 N 0 0 0 0 0 0 -2.1883 3.2097 0.1278 H 0 0 0 0 0 0 -0.3796 5.0347 -0.0597 N 0 0 0 0 0 0 -1.5198 5.6507 -0.0355 C 0 0 0 0 0 0 -1.3920 7.0312 -0.1137 N 0 0 0 0 0 0 -0.4730 7.4436 -0.1769 H 0 0 0 0 0 0 -2.5079 7.8569 -0.0989 C 0 0 0 0 0 0 -3.7467 7.3263 -0.0091 C 0 0 0 0 0 0 -4.9823 8.0996 0.0145 C 0 0 0 0 0 0 -6.1826 7.4945 0.1060 C 0 0 0 0 0 0 -6.2875 6.0437 0.1847 C 0 0 0 0 0 0 -5.2067 5.2313 0.1711 C 0 0 0 0 0 0 -3.8500 5.8377 0.0718 C 0 0 0 0 0 0 -2.8068 5.0861 0.0572 N 0 0 0 0 0 0 -5.3125 3.7159 0.2535 C 0 0 0 0 0 0 -2.2186 9.3453 -0.1884 C 0 0 0 0 0 0 8.4089 -3.1076 0.5900 H 0 0 0 0 0 0 9.2519 -1.5557 0.4956 H 0 0 0 0 0 0 8.9971 -2.3239 2.0621 H 0 0 0 0 0 0 6.7530 -2.2897 3.1537 H 0 0 0 0 0 0 4.5790 -1.1158 3.3683 H 0 0 0 0 0 0 5.2223 0.7659 -0.4632 H 0 0 0 0 0 0 7.3796 -0.4037 -0.6815 H 0 0 0 0 0 0 2.6711 0.3570 -0.6613 H 0 0 0 0 0 0 3.2718 1.9843 -0.3782 H 0 0 0 0 0 0 0.2757 -0.1786 0.1865 H 0 0 0 0 0 0 -4.9430 9.1773 -0.0417 H 0 0 0 0 0 0 -7.0825 8.0935 0.1217 H 0 0 0 0 0 0 -7.2715 5.6034 0.2570 H 0 0 0 0 0 0 -4.7845 3.3426 1.1319 H 0 0 0 0 0 0 -6.3509 3.3921 0.3222 H 0 0 0 0 0 0 -4.8731 3.2527 -0.6308 H 0 0 0 0 0 0 -2.6057 9.8594 0.6920 H 0 0 0 0 0 0 -1.1497 9.5509 -0.2529 H 0 0 0 0 0 0 -2.6953 9.7709 -1.0721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 41 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 18 19 2 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04447251 > -23.7535 > 7.18106e-05 > 1 > ZINC04447251-5480 $$$$ ZINC04459132 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1299 0.7957 0.4428 C 0 0 0 0 0 0 1.0131 1.7252 0.0144 C 0 0 0 0 0 0 -0.1366 1.2088 -0.6145 C 0 0 0 0 0 0 -1.1689 2.0774 -1.0134 C 0 0 0 0 0 0 -1.0557 3.4631 -0.7866 C 0 0 0 0 0 0 0.0942 3.9973 -0.1574 C 0 0 0 0 0 0 1.1248 3.1130 0.2382 C 0 0 0 0 0 0 0.2367 5.4376 0.0890 C 0 0 0 0 0 0 1.3022 6.0086 0.6696 N 0 0 0 0 0 0 1.1804 7.3863 0.7815 N 0 0 0 0 0 0 0.0238 7.8282 0.2771 C 0 0 0 0 0 0 -1.0297 6.5822 -0.3678 S 0 0 0 0 0 0 -0.3721 9.1877 0.2720 N 0 0 0 0 0 0 0.3404 10.2768 0.6003 C 0 0 0 0 0 0 1.5237 10.2754 0.9411 O 0 0 0 0 0 0 -0.4082 11.6153 0.5239 C 0 0 1 0 0 0 -1.0636 11.5454 -0.3472 H 0 0 0 0 0 0 -1.2872 11.9309 1.7678 C 0 0 0 0 0 0 -0.4702 12.1776 3.0522 C 0 0 0 0 0 0 -2.2579 13.0995 1.5206 C 0 0 0 0 0 0 0.5664 12.6706 0.2796 N 0 0 0 0 0 0 0.4412 13.6800 -0.5845 C 0 0 0 0 0 0 -0.5861 13.8891 -1.2265 O 0 0 0 0 0 0 1.6222 14.5989 -0.6841 C 0 0 0 0 0 0 1.4234 15.9661 -0.9794 C 0 0 0 0 0 0 2.5232 16.8397 -1.0926 C 0 0 0 0 0 0 3.8312 16.3477 -0.9203 C 0 0 0 0 0 0 4.0388 14.9841 -0.6421 C 0 0 0 0 0 0 2.9411 14.1108 -0.5279 C 0 0 0 0 0 0 5.2967 14.5107 -0.4865 F 0 0 0 0 0 0 2.8737 0.7112 -0.3498 H 0 0 0 0 0 0 2.6250 1.1706 1.3393 H 0 0 0 0 0 0 1.7471 -0.2012 0.6632 H 0 0 0 0 0 0 -0.2307 0.1472 -0.7941 H 0 0 0 0 0 0 -2.0498 1.6791 -1.4958 H 0 0 0 0 0 0 -1.8655 4.1009 -1.1060 H 0 0 0 0 0 0 2.0119 3.5029 0.7182 H 0 0 0 0 0 0 -1.3157 9.3575 -0.0319 H 0 0 0 0 0 0 -1.9081 11.0529 1.9532 H 0 0 0 0 0 0 0.1542 13.0676 2.9678 H 0 0 0 0 0 0 -1.1253 12.3207 3.9120 H 0 0 0 0 0 0 0.1846 11.3365 3.2836 H 0 0 0 0 0 0 -2.8512 12.9411 0.6194 H 0 0 0 0 0 0 -2.9517 13.2193 2.3531 H 0 0 0 0 0 0 -1.7277 14.0447 1.4005 H 0 0 0 0 0 0 1.4542 12.5352 0.7421 H 0 0 0 0 0 0 0.4199 16.3450 -1.1196 H 0 0 0 0 0 0 2.3633 17.8848 -1.3149 H 0 0 0 0 0 0 4.6791 17.0108 -1.0074 H 0 0 0 0 0 0 3.1296 13.0655 -0.3300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC04459132 > 16_R_21_14_18_17 > -22.0277 > 7.02017e-05 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC04459132-5481 $$$$ ZINC04462018 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.5960 6.0730 -1.9562 C 0 0 0 0 0 0 -3.0243 4.7114 -1.5582 C 0 0 0 0 0 0 -4.0968 3.8853 -1.1291 O 0 0 0 0 0 0 -3.7922 2.6298 -0.6436 C 0 0 0 0 0 0 -2.5001 2.0496 -0.6641 C 0 0 0 0 0 0 -2.2776 0.7625 -0.1238 C 0 0 0 0 0 0 -3.3639 0.0388 0.4090 C 0 0 0 0 0 0 -4.6533 0.6020 0.4243 C 0 0 0 0 0 0 -4.8587 1.8904 -0.0987 C 0 0 0 0 0 0 -6.0982 2.4504 -0.0888 O 0 0 0 0 0 0 -0.9449 0.1341 -0.1554 C 0 0 0 0 0 0 0.2584 0.5948 0.2934 C 0 0 0 0 0 0 1.4571 -0.2021 0.0115 C 0 0 0 0 0 0 1.4561 -1.2759 -0.7080 N 0 0 0 0 0 0 2.6329 0.3382 0.5609 N 0 0 0 0 0 0 3.8951 -0.2876 0.5695 C 0 0 0 0 0 0 4.9062 0.5134 0.9183 C 0 0 0 0 0 0 4.4126 2.1147 1.3811 S 0 0 0 0 0 0 2.6862 1.6251 1.0995 C 0 0 0 0 0 0 1.6475 2.3548 1.3527 N 0 0 0 0 0 0 0.3723 1.8482 1.0926 C 0 0 0 0 0 0 -0.6012 2.4561 1.5329 O 0 0 0 0 0 0 4.1797 -1.6926 0.2126 C 0 0 0 0 0 0 3.6651 -2.7424 1.0034 C 0 0 0 0 0 0 3.9666 -4.0802 0.6812 C 0 0 0 0 0 0 4.7871 -4.3707 -0.4265 C 0 0 0 0 0 0 5.3065 -3.3239 -1.2133 C 0 0 0 0 0 0 5.0062 -1.9852 -0.8932 C 0 0 0 0 0 0 -4.3198 5.9719 -2.7651 H 0 0 0 0 0 0 -4.0986 6.5466 -1.1126 H 0 0 0 0 0 0 -2.8061 6.7436 -2.2946 H 0 0 0 0 0 0 -2.2952 4.8394 -0.7561 H 0 0 0 0 0 0 -2.5174 4.2624 -2.4137 H 0 0 0 0 0 0 -1.6597 2.5794 -1.0842 H 0 0 0 0 0 0 -3.2135 -0.9510 0.8148 H 0 0 0 0 0 0 -5.4843 0.0497 0.8378 H 0 0 0 0 0 0 -6.0308 3.3162 -0.4690 H 0 0 0 0 0 0 -0.9777 -0.7945 -0.7021 H 0 0 0 0 0 0 0.5292 -1.5021 -1.0328 H 0 0 0 0 0 0 5.9457 0.2262 0.9752 H 0 0 0 0 0 0 3.0320 -2.5217 1.8501 H 0 0 0 0 0 0 3.5652 -4.8832 1.2821 H 0 0 0 0 0 0 5.0150 -5.3973 -0.6748 H 0 0 0 0 0 0 5.9326 -3.5479 -2.0647 H 0 0 0 0 0 0 5.4029 -1.1857 -1.5016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04462018 > 45.9795 > 0.000118443 > 1 > ZINC04462018-5482 $$$$ ZINC04462700 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.6828 2.8996 2.7357 C 0 0 0 0 0 0 6.6874 1.6997 1.7727 C 0 0 2 0 0 0 6.9980 0.8236 2.3462 H 0 0 0 0 0 0 7.6694 1.8848 0.5955 C 0 0 0 0 0 0 8.1297 2.9995 0.3516 O 0 0 0 0 0 0 7.9636 0.7783 -0.1062 N 0 0 0 0 0 0 8.7833 0.6126 -1.2524 C 0 0 0 0 0 0 9.7738 1.5395 -1.6561 C 0 0 0 0 0 0 10.5523 1.2887 -2.8007 C 0 0 0 0 0 0 10.3523 0.1112 -3.5429 C 0 0 0 0 0 0 9.3763 -0.8195 -3.1395 C 0 0 0 0 0 0 8.5856 -0.5777 -1.9884 C 0 0 0 0 0 0 7.6131 -1.4424 -1.5268 O 0 0 0 0 0 0 7.3623 -2.6297 -2.2634 C 0 0 0 0 0 0 5.3550 1.5372 1.2828 O 0 0 0 0 0 0 4.9084 0.3447 0.8334 C 0 0 0 0 0 0 5.5929 -0.6802 0.8374 O 0 0 0 0 0 0 3.5085 0.3960 0.3264 C 0 0 0 0 0 0 2.7524 1.5929 0.3374 C 0 0 0 0 0 0 1.4311 1.6046 -0.1495 C 0 0 0 0 0 0 0.8561 0.4261 -0.6578 C 0 0 0 0 0 0 1.5994 -0.7770 -0.6806 C 0 0 0 0 0 0 2.9186 -0.7837 -0.1822 C 0 0 0 0 0 0 1.0602 -1.9998 -1.1567 N 0 0 0 0 0 0 -0.0554 -2.1815 -1.8778 C 0 0 0 0 0 0 -0.4006 -3.3134 -2.2008 O 0 0 0 0 0 0 -0.8834 -0.9786 -2.3397 C 0 0 0 0 0 0 -0.8012 0.4611 -1.2419 S 0 0 0 0 0 0 6.3486 3.8087 2.2338 H 0 0 0 0 0 0 6.0185 2.7215 3.5808 H 0 0 0 0 0 0 7.6813 3.0891 3.1314 H 0 0 0 0 0 0 7.4379 -0.0522 0.1436 H 0 0 0 0 0 0 9.9582 2.4466 -1.1008 H 0 0 0 0 0 0 11.3045 2.0017 -3.1061 H 0 0 0 0 0 0 10.9511 -0.0803 -4.4217 H 0 0 0 0 0 0 9.2554 -1.7133 -3.7314 H 0 0 0 0 0 0 6.5618 -3.1890 -1.7794 H 0 0 0 0 0 0 7.0398 -2.4071 -3.2815 H 0 0 0 0 0 0 8.2424 -3.2735 -2.2940 H 0 0 0 0 0 0 3.1725 2.5128 0.7192 H 0 0 0 0 0 0 0.8567 2.5195 -0.1330 H 0 0 0 0 0 0 3.4904 -1.7014 -0.1912 H 0 0 0 0 0 0 1.5700 -2.8425 -0.9482 H 0 0 0 0 0 0 -0.5248 -0.6837 -3.3256 H 0 0 0 0 0 0 -1.9256 -1.2764 -2.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04462700 > 2_R_15_4_1_3 > -11.9662 > 0.000114742 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC04462700-5483 $$$$ ZINC04462776 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.7849 2.4820 1.9103 C 0 0 0 0 0 0 8.8949 2.0543 0.9643 C 0 0 0 0 0 0 9.7092 3.0440 0.3790 C 0 0 0 0 0 0 10.7487 2.6801 -0.4924 C 0 0 0 0 0 0 10.9702 1.3253 -0.7929 C 0 0 0 0 0 0 10.1630 0.3129 -0.2273 C 0 0 0 0 0 0 9.1294 0.6848 0.6800 C 0 0 0 0 0 0 8.2670 -0.2698 1.2733 N 0 0 0 0 0 0 8.5918 -1.1185 2.2622 C 0 0 0 0 0 0 9.7404 -1.2907 2.6627 O 0 0 0 0 0 0 7.4487 -1.9293 2.8734 C 0 0 0 0 0 0 6.2139 -1.2446 2.6787 O 0 0 0 0 0 0 5.0780 -1.7894 3.1420 C 0 0 0 0 0 0 5.0304 -2.8767 3.7162 O 0 0 0 0 0 0 3.8782 -0.9435 2.8809 C 0 0 0 0 0 0 3.9729 0.3166 2.2418 C 0 0 0 0 0 0 2.8177 1.0895 2.0163 C 0 0 0 0 0 0 1.5587 0.6109 2.4202 C 0 0 0 0 0 0 1.4452 -0.6465 3.0575 C 0 0 0 0 0 0 2.6076 -1.4112 3.2881 C 0 0 0 0 0 0 0.2049 -1.1640 3.5121 N 0 0 0 0 0 0 -1.0279 -0.7348 3.2064 C 0 0 0 0 0 0 -2.0089 -1.2777 3.7035 O 0 0 0 0 0 0 -1.2244 0.4071 2.2045 C 0 0 0 0 0 0 0.1353 1.6041 2.1456 S 0 0 0 0 0 0 10.4337 -1.1397 -0.6319 C 0 0 0 0 0 0 10.2764 -1.3461 -2.1475 C 0 0 0 0 0 0 11.8112 -1.6105 -0.1404 C 0 0 0 0 0 0 7.8857 1.9774 2.8717 H 0 0 0 0 0 0 7.8126 3.5559 2.0967 H 0 0 0 0 0 0 6.8105 2.2402 1.4872 H 0 0 0 0 0 0 9.5459 4.0890 0.5986 H 0 0 0 0 0 0 11.3752 3.4409 -0.9351 H 0 0 0 0 0 0 11.7691 1.0649 -1.4710 H 0 0 0 0 0 0 7.2798 -0.1632 1.1044 H 0 0 0 0 0 0 7.6430 -2.0728 3.9381 H 0 0 0 0 0 0 7.4252 -2.9131 2.4014 H 0 0 0 0 0 0 4.9265 0.7097 1.9231 H 0 0 0 0 0 0 2.8955 2.0536 1.5348 H 0 0 0 0 0 0 2.5284 -2.3702 3.7817 H 0 0 0 0 0 0 0.2335 -1.9570 4.1323 H 0 0 0 0 0 0 -1.3424 -0.0329 1.2145 H 0 0 0 0 0 0 -2.1515 0.9344 2.4302 H 0 0 0 0 0 0 9.6978 -1.7925 -0.1684 H 0 0 0 0 0 0 10.4071 -2.3950 -2.4148 H 0 0 0 0 0 0 9.2828 -1.0439 -2.4798 H 0 0 0 0 0 0 11.0060 -0.7706 -2.7169 H 0 0 0 0 0 0 11.8911 -1.5061 0.9425 H 0 0 0 0 0 0 11.9779 -2.6606 -0.3804 H 0 0 0 0 0 0 12.6215 -1.0350 -0.5877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04462776 > -6.53885 > 8.11346e-05 > 1 > ZINC04462776-5484 $$$$ ZINC04462804 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 14.7135 -1.5583 -2.0809 C 0 0 0 0 0 0 14.4175 -0.3503 -1.3955 O 0 0 0 0 0 0 13.1672 -0.2117 -0.8346 C 0 0 0 0 0 0 12.9001 0.9961 -0.1621 C 0 0 0 0 0 0 11.6492 1.2275 0.4425 C 0 0 0 0 0 0 10.6331 0.2469 0.3855 C 0 0 0 0 0 0 10.8997 -0.9654 -0.2887 C 0 0 0 0 0 0 12.1510 -1.1963 -0.8933 C 0 0 0 0 0 0 9.3221 0.4624 1.0065 C 0 0 0 0 0 0 8.3168 -0.4212 1.0150 N 0 0 0 0 0 0 7.1788 0.0454 1.6775 C 0 0 0 0 0 0 7.3283 1.3130 2.1801 C 0 0 0 0 0 0 8.9077 1.9640 1.8397 S 0 0 0 0 0 0 5.9588 -0.8169 1.7690 C 0 0 0 0 0 0 4.8635 -0.2053 1.1127 O 0 0 0 0 0 0 3.6765 -0.8230 1.1084 C 0 0 0 0 0 0 3.4668 -1.9004 1.6672 O 0 0 0 0 0 0 2.6292 -0.0660 0.3640 C 0 0 0 0 0 0 2.9103 1.1623 -0.2821 C 0 0 0 0 0 0 1.8951 1.8529 -0.9718 C 0 0 0 0 0 0 0.5943 1.3219 -1.0292 C 0 0 0 0 0 0 0.2974 0.0934 -0.3942 C 0 0 0 0 0 0 1.3167 -0.5881 0.3027 C 0 0 0 0 0 0 -1.0030 -0.4738 -0.3967 N 0 0 0 0 0 0 -2.0470 -0.1353 -1.1669 C 0 0 0 0 0 0 -3.1227 -0.7089 -1.0318 O 0 0 0 0 0 0 -1.8953 0.9396 -2.2475 C 0 0 0 0 0 0 -0.6603 2.2134 -1.8778 S 0 0 0 0 0 0 14.6496 -2.4202 -1.4153 H 0 0 0 0 0 0 14.0474 -1.7074 -2.9317 H 0 0 0 0 0 0 15.7326 -1.5136 -2.4646 H 0 0 0 0 0 0 13.6678 1.7544 -0.1108 H 0 0 0 0 0 0 11.4882 2.1674 0.9478 H 0 0 0 0 0 0 10.1378 -1.7295 -0.3452 H 0 0 0 0 0 0 12.3042 -2.1385 -1.3961 H 0 0 0 0 0 0 6.6036 1.9019 2.7216 H 0 0 0 0 0 0 5.7041 -0.9940 2.8149 H 0 0 0 0 0 0 6.1482 -1.7936 1.3205 H 0 0 0 0 0 0 3.9025 1.5905 -0.2564 H 0 0 0 0 0 0 2.1140 2.7927 -1.4576 H 0 0 0 0 0 0 1.0949 -1.5243 0.7963 H 0 0 0 0 0 0 -1.1783 -1.2317 0.2427 H 0 0 0 0 0 0 -1.6144 0.4434 -3.1762 H 0 0 0 0 0 0 -2.8585 1.4195 -2.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04462804 > 4.16035 > 0.000105499 > 1 > ZINC04462804-5485 $$$$ ZINC04463923 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.0921 -1.6209 0.2709 C 0 0 0 0 0 0 1.4506 -0.2726 0.1334 C 0 0 0 0 0 0 0.0655 0.0535 0.0794 C 0 0 0 0 0 0 0.0672 1.4141 -0.0599 C 0 0 0 0 0 0 1.3386 1.8856 -0.0763 O 0 0 0 0 0 0 2.2128 0.8024 0.0489 N 0 0 0 0 0 0 -1.0195 2.4247 -0.1891 C 0 0 0 0 0 0 -1.1103 -0.8825 0.1517 C 0 0 0 0 0 0 -1.6418 -1.3043 -1.5308 S 0 0 0 0 0 0 -3.0436 -2.4385 -1.1957 C 0 0 0 0 0 0 -3.4219 -2.7864 0.0026 N 0 0 0 0 0 0 -4.4885 -3.6544 0.0342 C 0 0 0 0 0 0 -5.1839 -4.1818 -1.0240 C 0 0 0 0 0 0 -6.2515 -5.0609 -0.6286 C 0 0 0 0 0 0 -6.3173 -5.1838 0.7367 C 0 0 0 0 0 0 -5.1134 -4.2284 1.5530 S 0 0 0 0 0 0 -7.1444 -5.7431 -1.5649 C 0 0 0 0 0 0 -8.0092 -5.0090 -2.4037 C 0 0 0 0 0 0 -8.8820 -5.6775 -3.2844 C 0 0 0 0 0 0 -8.9006 -7.0851 -3.3242 C 0 0 0 0 0 0 -8.0465 -7.8230 -2.4820 C 0 0 0 0 0 0 -7.1733 -7.1528 -1.6028 C 0 0 0 0 0 0 -4.7182 -3.7759 -2.3843 C 0 0 0 0 0 0 -5.2291 -4.1883 -3.4292 O 0 0 0 0 0 0 -3.6723 -2.9077 -2.3870 N 0 0 0 0 0 0 -3.2190 -2.4813 -3.6456 N 0 0 0 0 0 0 1.6035 -2.3531 -0.3713 H 0 0 0 0 0 0 3.1463 -1.5909 -0.0064 H 0 0 0 0 0 0 2.0289 -1.9777 1.2984 H 0 0 0 0 0 0 -1.4363 2.6679 0.7877 H 0 0 0 0 0 0 -0.6423 3.3451 -0.6351 H 0 0 0 0 0 0 -1.8238 2.0495 -0.8215 H 0 0 0 0 0 0 -0.8601 -1.7999 0.6856 H 0 0 0 0 0 0 -1.9481 -0.4307 0.6841 H 0 0 0 0 0 0 -7.0154 -5.7747 1.3110 H 0 0 0 0 0 0 -7.9967 -3.9293 -2.3785 H 0 0 0 0 0 0 -9.5343 -5.1090 -3.9310 H 0 0 0 0 0 0 -9.5683 -7.5978 -4.0015 H 0 0 0 0 0 0 -8.0593 -8.9028 -2.5116 H 0 0 0 0 0 0 -6.5185 -7.7220 -0.9591 H 0 0 0 0 0 0 -2.3085 -2.8974 -3.8267 H 0 0 0 0 0 0 -3.8734 -2.8496 -4.3378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04463923 > 9.62446 > 8.62492e-05 > 1 > ZINC04463923-5486 $$$$ ZINC04463925 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0469 6.7406 -0.5989 C 0 0 0 0 0 0 0.5847 5.4194 -0.3871 O 0 0 0 0 0 0 1.4706 4.4587 -0.0779 C 0 0 0 0 0 0 2.6839 4.6378 0.0386 O 0 0 0 0 0 0 0.8447 3.1513 0.1110 C 0 0 0 0 0 0 1.3999 1.9423 0.4307 C 0 0 0 0 0 0 0.3313 1.0046 0.4892 C 0 0 0 0 0 0 -0.8070 1.7041 0.2001 C 0 0 0 0 0 0 -0.5072 3.0127 -0.0325 O 0 0 0 0 0 0 -2.2478 1.3308 0.0978 C 0 0 0 0 0 0 -2.8736 0.8905 1.7419 S 0 0 0 0 0 0 -4.6188 0.4893 1.3581 C 0 0 0 0 0 0 -5.1311 0.5582 0.1610 N 0 0 0 0 0 0 -6.4632 0.2226 0.0904 C 0 0 0 0 0 0 -7.2941 -0.1682 1.1094 C 0 0 0 0 0 0 -8.6378 -0.4482 0.6794 C 0 0 0 0 0 0 -8.7841 -0.2396 -0.6691 C 0 0 0 0 0 0 -7.3055 0.2719 -1.4311 S 0 0 0 0 0 0 -9.7112 -0.8887 1.5699 C 0 0 0 0 0 0 -9.6290 -2.1256 2.2436 C 0 0 0 0 0 0 -10.6798 -2.5506 3.0800 C 0 0 0 0 0 0 -11.8231 -1.7440 3.2400 C 0 0 0 0 0 0 -11.9146 -0.5129 2.5622 C 0 0 0 0 0 0 -10.8622 -0.0888 1.7271 C 0 0 0 0 0 0 -6.6826 -0.2233 2.4714 C 0 0 0 0 0 0 -7.3120 -0.5317 3.4873 O 0 0 0 0 0 0 -5.3627 0.0991 2.5111 N 0 0 0 0 0 0 -4.7439 0.0389 3.7701 N 0 0 0 0 0 0 1.5370 7.1288 0.2950 H 0 0 0 0 0 0 1.7555 6.7762 -1.4275 H 0 0 0 0 0 0 0.2082 7.3937 -0.8391 H 0 0 0 0 0 0 2.4521 1.7651 0.6023 H 0 0 0 0 0 0 0.3865 -0.0500 0.7181 H 0 0 0 0 0 0 -2.8307 2.1601 -0.3046 H 0 0 0 0 0 0 -2.3710 0.4854 -0.5794 H 0 0 0 0 0 0 -9.6775 -0.3694 -1.2617 H 0 0 0 0 0 0 -8.7529 -2.7463 2.1260 H 0 0 0 0 0 0 -10.6057 -3.4941 3.6007 H 0 0 0 0 0 0 -12.6279 -2.0688 3.8835 H 0 0 0 0 0 0 -12.7906 0.1072 2.6841 H 0 0 0 0 0 0 -10.9350 0.8567 1.2098 H 0 0 0 0 0 0 -4.5286 0.9848 4.0769 H 0 0 0 0 0 0 -5.4285 -0.3521 4.4194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04463925 > 20.0802 > 9.56963e-05 > 1 > ZINC04463925-5487 $$$$ ZINC04464154 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.9988 -0.7404 -1.3905 C 0 0 0 0 0 0 6.8298 0.4639 -0.4524 C 0 0 0 0 0 0 7.7020 1.6509 -0.8874 C 0 0 0 0 0 0 5.3672 0.8656 -0.3199 C 0 0 0 0 0 0 4.7230 0.7838 0.9329 C 0 0 0 0 0 0 3.3698 1.1497 1.0635 C 0 0 0 0 0 0 2.6469 1.6035 -0.0618 C 0 0 0 0 0 0 3.2877 1.6816 -1.3185 C 0 0 0 0 0 0 4.6410 1.3154 -1.4440 C 0 0 0 0 0 0 1.2789 1.9886 0.0719 N 0 0 0 0 0 0 0.3165 1.0265 0.0436 C 0 0 0 0 0 0 0.6213 -0.1679 -0.0645 O 0 0 0 0 0 0 -1.0920 1.4693 0.1465 C 0 0 0 0 0 0 -2.1387 0.6045 0.1355 C 0 0 0 0 0 0 -2.0957 -0.7792 0.0436 N 0 0 0 0 0 0 -3.2455 -1.5546 -0.0535 N 0 0 0 0 0 0 -3.1787 -2.8496 -0.3880 C 0 0 0 0 0 0 -2.1129 -3.4275 -0.5995 O 0 0 0 0 0 0 -4.4881 -3.5851 -0.4120 C 0 0 0 0 0 0 -5.6790 -2.9475 -0.8351 C 0 0 0 0 0 0 -6.8955 -3.6582 -0.8634 C 0 0 0 0 0 0 -6.9307 -5.0120 -0.4789 C 0 0 0 0 0 0 -5.7476 -5.6584 -0.0735 C 0 0 0 0 0 0 -4.5312 -4.9484 -0.0457 C 0 0 0 0 0 0 -1.3538 2.9188 0.2594 C 0 0 0 0 0 0 -2.4999 3.3629 0.3279 O 0 0 0 0 0 0 -0.2840 3.8008 0.2963 N 0 0 0 0 0 0 0.9185 3.3384 0.2112 C 0 0 0 0 0 0 2.2639 4.5637 0.2975 S 0 0 0 0 0 0 6.6801 -0.5095 -2.4070 H 0 0 0 0 0 0 8.0397 -1.0615 -1.4352 H 0 0 0 0 0 0 6.4076 -1.5888 -1.0436 H 0 0 0 0 0 0 7.1792 0.1532 0.5335 H 0 0 0 0 0 0 7.6055 2.4813 -0.1872 H 0 0 0 0 0 0 8.7553 1.3720 -0.9237 H 0 0 0 0 0 0 7.4230 2.0167 -1.8756 H 0 0 0 0 0 0 5.2619 0.4349 1.8017 H 0 0 0 0 0 0 2.8899 1.0748 2.0287 H 0 0 0 0 0 0 2.7462 2.0191 -2.1903 H 0 0 0 0 0 0 5.1197 1.3771 -2.4102 H 0 0 0 0 0 0 -3.1505 0.9778 0.2154 H 0 0 0 0 0 0 -1.2077 -1.2676 -0.0963 H 0 0 0 0 0 0 -4.1174 -1.1106 0.1877 H 0 0 0 0 0 0 -5.6690 -1.9154 -1.1542 H 0 0 0 0 0 0 -7.8020 -3.1672 -1.1874 H 0 0 0 0 0 0 -7.8629 -5.5579 -0.5034 H 0 0 0 0 0 0 -5.7704 -6.7003 0.2122 H 0 0 0 0 0 0 -3.6233 -5.4514 0.2589 H 0 0 0 0 0 0 1.4785 5.6358 0.4276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 M END > ZINC04464154 > 53.1479 > 0.000143499 > 1 > ZINC04464154-5488 $$$$ ZINC04464258 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.2629 -0.4591 3.6441 C 0 0 0 0 0 0 -9.1793 0.3087 2.9046 C 0 0 0 0 0 0 -7.8325 0.1007 3.2837 C 0 0 0 0 0 0 -6.7888 0.7845 2.6312 C 0 0 0 0 0 0 -7.1007 1.6766 1.5873 C 0 0 0 0 0 0 -8.4325 1.9021 1.1916 C 0 0 0 0 0 0 -9.4741 1.2158 1.8478 C 0 0 0 0 0 0 -11.1575 1.5728 1.3034 S 0 0 0 0 0 0 -11.1062 2.3797 0.0759 O 0 0 0 0 0 0 -11.9572 0.3421 1.3593 O 0 0 0 0 0 0 -11.7442 2.5972 2.5469 N 0 0 2 0 0 0 -11.1987 3.9489 2.6705 C 0 0 0 0 0 0 -6.0143 2.4064 0.9138 C 0 0 0 0 0 0 -4.8588 1.7541 0.2438 C 0 0 0 0 0 0 -4.8599 0.3629 -0.0143 C 0 0 0 0 0 0 -3.8167 -0.2291 -0.7488 C 0 0 0 0 0 0 -2.7808 0.5708 -1.2600 C 0 0 0 0 0 0 -2.7750 1.9566 -1.0149 C 0 0 0 0 0 0 -3.7843 2.5603 -0.2242 C 0 0 0 0 0 0 -3.8503 4.0448 0.0809 C 0 0 0 0 0 0 -2.8717 4.8975 0.0850 N 0 0 0 0 0 0 -1.5307 4.5217 0.0108 C 0 0 0 0 0 0 -0.7394 5.0101 -1.0498 C 0 0 0 0 0 0 0.6240 4.6666 -1.1360 C 0 0 0 0 0 0 1.2075 3.8460 -0.1531 C 0 0 0 0 0 0 0.4304 3.3744 0.9209 C 0 0 0 0 0 0 -0.9328 3.7175 1.0089 C 0 0 0 0 0 0 2.5168 3.5143 -0.2380 F 0 0 0 0 0 0 -5.1402 4.4710 0.3822 N 0 0 0 0 0 0 -5.2665 5.4713 0.4404 H 0 0 0 0 0 0 -6.1135 3.6990 0.9061 N 0 0 0 0 0 0 -10.6793 -1.2372 3.0031 H 0 0 0 0 0 0 -9.8693 -0.9433 4.5382 H 0 0 0 0 0 0 -11.0728 0.1978 3.9584 H 0 0 0 0 0 0 -7.5908 -0.5861 4.0826 H 0 0 0 0 0 0 -5.7629 0.6265 2.9347 H 0 0 0 0 0 0 -8.6591 2.5965 0.3948 H 0 0 0 0 0 0 -11.8421 2.0917 3.4240 H 0 0 0 0 0 0 -11.7337 4.5025 3.4421 H 0 0 0 0 0 0 -10.1404 3.9137 2.9309 H 0 0 0 0 0 0 -11.3059 4.4841 1.7255 H 0 0 0 0 0 0 -5.6746 -0.2616 0.3215 H 0 0 0 0 0 0 -3.8278 -1.2914 -0.9472 H 0 0 0 0 0 0 -1.9943 0.1254 -1.8526 H 0 0 0 0 0 0 -1.9839 2.5434 -1.4529 H 0 0 0 0 0 0 -1.1796 5.6465 -1.8037 H 0 0 0 0 0 0 1.2263 5.0344 -1.9530 H 0 0 0 0 0 0 0.8845 2.7531 1.6779 H 0 0 0 0 0 0 -1.5191 3.3584 1.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC04464258 > 29.605 > 8.08974e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC04464258-5489 $$$$ ZINC04464293 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1234 10.5419 1.3133 C 0 0 0 0 0 0 1.8353 11.1436 1.8011 C 0 0 0 0 0 0 1.6475 11.6364 3.0726 C 0 0 0 0 0 0 0.0245 12.2432 3.3001 S 0 0 0 0 0 0 -0.4135 11.8284 1.6703 C 0 0 0 0 0 0 0.6456 11.2645 1.0100 C 0 0 0 0 0 0 0.3997 10.8401 -0.3970 C 0 0 0 0 0 0 1.2493 10.2608 -1.0789 O 0 0 0 0 0 0 -0.8542 11.0844 -0.8549 N 0 0 0 0 0 0 -1.8585 11.6573 -0.0362 C 0 0 0 0 0 0 -1.6874 12.0509 1.1948 N 0 0 0 0 0 0 -1.2065 10.7993 -2.2564 C 0 0 0 0 0 0 -1.8827 9.4362 -2.3678 C 0 0 0 0 0 0 -3.0653 9.3560 -2.6872 O 0 0 0 0 0 0 -1.1325 8.3841 -2.0114 N 0 0 0 0 0 0 -1.5727 7.1020 -1.9336 N 0 0 0 0 0 0 -1.2201 6.3954 -0.9137 C 0 0 0 0 0 0 -0.6055 6.9448 0.3199 C 0 0 0 0 0 0 0.6931 6.5440 0.7482 C 0 0 0 0 0 0 1.4836 5.6228 0.0129 C 0 0 0 0 0 0 2.7697 5.2599 0.4565 C 0 0 0 0 0 0 3.2897 5.8102 1.6409 C 0 0 0 0 0 0 2.5218 6.7248 2.3830 C 0 0 0 0 0 0 1.2332 7.0920 1.9440 C 0 0 0 0 0 0 0.4902 8.0137 2.7050 C 0 0 0 0 0 0 -0.7900 8.4046 2.2845 C 0 0 0 0 0 0 -1.3365 7.8839 1.1000 C 0 0 0 0 0 0 -2.5782 8.3261 0.7296 O 0 0 0 0 0 0 2.6309 11.6906 4.1952 C 0 0 0 0 0 0 3.5074 11.0855 0.4499 H 0 0 0 0 0 0 3.9029 10.5498 2.0741 H 0 0 0 0 0 0 2.9799 9.5050 1.0084 H 0 0 0 0 0 0 -2.8261 11.7568 -0.5318 H 0 0 0 0 0 0 -0.3364 10.8212 -2.9151 H 0 0 0 0 0 0 -1.8799 11.5637 -2.6480 H 0 0 0 0 0 0 -0.1929 8.5505 -1.6676 H 0 0 0 0 0 0 -1.4124 5.3223 -0.9375 H 0 0 0 0 0 0 1.1274 5.1810 -0.9059 H 0 0 0 0 0 0 3.3598 4.5584 -0.1159 H 0 0 0 0 0 0 4.2771 5.5315 1.9802 H 0 0 0 0 0 0 2.9284 7.1450 3.2917 H 0 0 0 0 0 0 0.9002 8.4397 3.6094 H 0 0 0 0 0 0 -1.3488 9.1246 2.8660 H 0 0 0 0 0 0 -2.8565 8.0005 -0.1199 H 0 0 0 0 0 0 2.1887 12.1374 5.0861 H 0 0 0 0 0 0 2.9735 10.6901 4.4590 H 0 0 0 0 0 0 3.5002 12.2880 3.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04464293 > 1.91548 > 0.000142702 > 1 > ZINC04464293-5490 $$$$ ZINC04464295 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.7776 0.2435 7.2131 C 0 0 0 0 0 0 0.6789 0.3762 6.7561 C 0 0 0 0 0 0 0.8345 0.2658 5.2762 C 0 0 0 0 0 0 0.9909 1.2854 4.3709 C 0 0 0 0 0 0 1.0913 0.8102 3.0326 C 0 0 0 0 0 0 1.0189 -0.5510 2.9143 C 0 0 0 0 0 0 0.8137 -1.2921 4.4782 S 0 0 0 0 0 0 1.0844 -1.2976 1.7580 N 0 0 0 0 0 0 1.2530 -0.5750 0.6848 C 0 0 0 0 0 0 1.3569 0.8402 0.6602 N 0 0 0 0 0 0 1.2473 1.5938 1.7839 C 0 0 0 0 0 0 1.2591 2.8267 1.7753 O 0 0 0 0 0 0 1.6460 1.4681 -0.6383 C 0 0 0 0 0 0 0.3981 1.5025 -1.5130 C 0 0 0 0 0 0 0.3249 0.7693 -2.4956 O 0 0 0 0 0 0 -0.5849 2.3143 -1.1023 N 0 0 0 0 0 0 -1.7818 2.4515 -1.7272 N 0 0 0 0 0 0 -2.7547 3.0034 -1.0862 C 0 0 0 0 0 0 -2.7120 3.3946 0.3384 C 0 0 0 0 0 0 -2.7811 4.7739 0.6285 C 0 0 0 0 0 0 -2.7203 5.2329 1.9564 C 0 0 0 0 0 0 -2.5978 4.3127 3.0115 C 0 0 0 0 0 0 -2.5441 2.9306 2.7439 C 0 0 0 0 0 0 -2.6027 2.4553 1.4055 C 0 0 0 0 0 0 -2.5556 1.0546 1.1838 C 0 0 0 0 0 0 -2.4436 0.1561 2.2612 C 0 0 0 0 0 0 -2.3850 0.6406 3.5791 C 0 0 0 0 0 0 -2.4343 2.0251 3.8194 C 0 0 0 0 0 0 -1.3994 1.0235 6.7736 H 0 0 0 0 0 0 -1.1948 -0.7210 6.9222 H 0 0 0 0 0 0 -0.8550 0.3263 8.2973 H 0 0 0 0 0 0 1.2820 -0.3928 7.2403 H 0 0 0 0 0 0 1.0807 1.3313 7.0964 H 0 0 0 0 0 0 1.0259 2.3390 4.6077 H 0 0 0 0 0 0 1.3313 -1.0383 -0.3009 H 0 0 0 0 0 0 2.4278 0.9105 -1.1570 H 0 0 0 0 0 0 2.0373 2.4822 -0.5403 H 0 0 0 0 0 0 -0.4749 2.8381 -0.2429 H 0 0 0 0 0 0 -3.6809 3.1985 -1.6277 H 0 0 0 0 0 0 -2.8674 5.4934 -0.1738 H 0 0 0 0 0 0 -2.7647 6.2920 2.1661 H 0 0 0 0 0 0 -2.5504 4.6735 4.0290 H 0 0 0 0 0 0 -2.6027 0.6432 0.1858 H 0 0 0 0 0 0 -2.3964 -0.9080 2.0769 H 0 0 0 0 0 0 -2.2877 -0.0498 4.4049 H 0 0 0 0 0 0 -2.3830 2.3872 4.8357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04464295 > -8.64942 > 0.000112933 > 1 > ZINC04464295-5491 $$$$ ZINC04464351 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.0947 2.4567 0.1518 C 0 0 0 0 0 0 6.9889 1.4176 0.0903 C 0 0 0 0 0 0 7.1992 0.0855 0.0256 C 0 0 0 0 0 0 8.5086 -0.5558 0.0055 C 0 0 0 0 0 0 8.6510 -1.8961 -0.0604 C 0 0 0 0 0 0 7.4600 -2.7541 -0.1144 C 0 0 0 0 0 0 6.2097 -2.2469 -0.1005 C 0 0 0 0 0 0 5.9957 -0.7904 -0.0294 C 0 0 0 0 0 0 4.8015 -0.3198 -0.0168 N 0 0 0 0 0 0 4.5937 1.0734 0.0499 C 0 0 0 0 0 0 3.4667 1.7134 0.0697 N 0 0 0 0 0 0 2.1805 1.1444 0.0234 C 0 0 0 0 0 0 1.1037 1.8691 0.0448 N 0 0 0 0 0 0 2.8719 -0.7895 -0.0558 H 0 0 0 0 0 0 -0.1715 1.2960 -0.0078 C 0 0 0 0 0 0 -0.3225 -0.0453 -0.0529 C 0 0 0 0 0 0 0.8511 -0.9048 -0.0729 C 0 0 0 0 0 0 0.8122 -2.1326 -0.1127 O 0 0 0 0 0 0 2.0217 -0.2450 -0.0393 N 0 0 0 0 0 0 -1.3599 2.2336 0.0173 C 0 0 0 0 0 0 -2.0872 2.4303 -1.6328 S 0 0 0 0 0 0 -3.5496 3.4104 -1.4827 C 0 0 0 0 0 0 -3.8318 4.1413 -0.3084 C 0 0 0 0 0 0 -5.0083 4.9127 -0.2261 C 0 0 0 0 0 0 -5.9021 4.9572 -1.3132 C 0 0 0 0 0 0 -5.6197 4.2311 -2.4859 C 0 0 0 0 0 0 -4.4439 3.4598 -2.5700 C 0 0 0 0 0 0 -7.3408 5.9018 -1.2085 Cl 0 0 0 0 0 0 5.6943 1.9203 0.1036 N 0 0 0 0 0 0 5.5541 2.9189 0.1482 H 0 0 0 0 0 0 9.9377 -2.3785 -0.0727 O 0 0 0 0 0 0 10.1139 -3.7865 -0.1425 C 0 0 0 0 0 0 8.7151 2.2970 1.0344 H 0 0 0 0 0 0 8.7306 2.3848 -0.7314 H 0 0 0 0 0 0 7.7001 3.4721 0.1987 H 0 0 0 0 0 0 9.3990 0.0535 0.0441 H 0 0 0 0 0 0 7.5520 -3.8277 -0.1677 H 0 0 0 0 0 0 5.3292 -2.8713 -0.1402 H 0 0 0 0 0 0 -1.3070 -0.4884 -0.0903 H 0 0 0 0 0 0 -2.1142 1.8465 0.7034 H 0 0 0 0 0 0 -1.0469 3.2088 0.3925 H 0 0 0 0 0 0 -3.1582 4.1277 0.5334 H 0 0 0 0 0 0 -5.2260 5.4736 0.6708 H 0 0 0 0 0 0 -6.3047 4.2670 -3.3201 H 0 0 0 0 0 0 -4.2271 2.9037 -3.4704 H 0 0 0 0 0 0 9.6902 -4.1987 -1.0594 H 0 0 0 0 0 0 11.1799 -4.0138 -0.1443 H 0 0 0 0 0 0 9.6740 -4.2889 0.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 29 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC04464351 > -36.046 > 0.00015301 > 1 > ZINC04464351-5492 $$$$ ZINC04464351 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.1904 2.0292 -1.5047 C 0 0 0 0 0 0 6.9271 1.2394 -1.2103 C 0 0 0 0 0 0 6.8445 0.2493 -0.2959 C 0 0 0 0 0 0 7.9456 -0.2087 0.5435 C 0 0 0 0 0 0 7.7988 -1.2062 1.4404 C 0 0 0 0 0 0 6.4947 -1.8654 1.5907 C 0 0 0 0 0 0 5.4213 -1.5060 0.8564 C 0 0 0 0 0 0 5.5242 -0.4228 -0.1370 C 0 0 0 0 0 0 4.4971 -0.0911 -0.8260 N 0 0 0 0 0 0 4.5926 0.9399 -1.7836 C 0 0 0 0 0 0 3.6457 1.3708 -2.5534 N 0 0 0 0 0 0 2.3751 0.7900 -2.4891 C 0 0 0 0 0 0 1.4873 1.3542 -1.6737 N 0 0 0 0 0 0 -0.3107 -1.9656 -4.1703 H 0 0 0 0 0 0 0.2486 0.8426 -1.6560 C 0 0 0 0 0 0 -0.1169 -0.2370 -2.4744 C 0 0 0 0 0 0 0.8809 -0.7252 -3.3196 C 0 0 0 0 0 0 0.6052 -1.7535 -4.1650 O 0 0 0 0 0 0 2.1115 -0.2064 -3.3301 N 0 0 0 0 0 0 -0.7310 1.4838 -0.6911 C 0 0 0 0 0 0 -2.3103 1.8549 -1.5174 S 0 0 0 0 0 0 -3.2345 2.9087 -0.4451 C 0 0 0 0 0 0 -3.0022 2.9251 0.9471 C 0 0 0 0 0 0 -3.7604 3.7762 1.7757 C 0 0 0 0 0 0 -4.7507 4.6076 1.2180 C 0 0 0 0 0 0 -4.9858 4.5878 -0.1701 C 0 0 0 0 0 0 -4.2292 3.7375 -1.0002 C 0 0 0 0 0 0 -5.6766 5.6470 2.2353 Cl 0 0 0 0 0 0 5.8122 1.5956 -1.9573 N 0 0 0 0 0 0 5.8924 2.3297 -2.6445 H 0 0 0 0 0 0 8.9118 -1.5456 2.1715 O 0 0 0 0 0 0 8.7831 -2.5956 3.1197 C 0 0 0 0 0 0 8.5340 2.5418 -0.6054 H 0 0 0 0 0 0 8.9836 1.3608 -1.8419 H 0 0 0 0 0 0 8.0333 2.7803 -2.2794 H 0 0 0 0 0 0 8.9139 0.2596 0.4512 H 0 0 0 0 0 0 6.3563 -2.6666 2.2995 H 0 0 0 0 0 0 4.4583 -1.9847 0.9564 H 0 0 0 0 0 0 -1.1182 -0.6377 -2.4502 H 0 0 0 0 0 0 -0.8970 0.8098 0.1487 H 0 0 0 0 0 0 -0.3078 2.4087 -0.2966 H 0 0 0 0 0 0 -2.2549 2.2898 1.3958 H 0 0 0 0 0 0 -3.5855 3.7916 2.8415 H 0 0 0 0 0 0 -5.7465 5.2249 -0.5968 H 0 0 0 0 0 0 -4.4104 3.7235 -2.0652 H 0 0 0 0 0 0 8.5084 -3.5366 2.6410 H 0 0 0 0 0 0 9.7414 -2.7489 3.6158 H 0 0 0 0 0 0 8.0509 -2.3518 3.8908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 29 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 14 18 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC04464351 > -87.6354 > 0.000124823 > 1 > ZINC04464351-5493 $$$$ ZINC04464351 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3829 2.4418 -1.2324 C 0 0 0 0 0 0 6.4828 1.3136 -0.7594 C 0 0 0 0 0 0 6.9219 0.0849 -0.4123 C 0 0 0 0 0 0 8.3147 -0.3466 -0.4371 C 0 0 0 0 0 0 8.6871 -1.5927 -0.0765 C 0 0 0 0 0 0 7.6708 -2.5604 0.3583 C 0 0 0 0 0 0 6.3595 -2.2469 0.4118 C 0 0 0 0 0 0 5.8973 -0.9015 0.0295 C 0 0 0 0 0 0 4.6507 -0.6158 0.0844 N 0 0 0 0 0 0 4.1996 0.6676 -0.2786 C 0 0 0 0 0 0 2.9857 1.1240 -0.2831 N 0 0 0 0 0 0 1.8479 0.3937 0.0923 C 0 0 0 0 0 0 0.6920 1.1455 -0.0306 N 0 0 0 0 0 0 0.7198 2.0996 -0.3609 H 0 0 0 0 0 0 -0.5433 0.6186 0.2875 C 0 0 0 0 0 0 -0.6418 -0.6476 0.7250 C 0 0 0 0 0 0 0.5722 -1.4512 0.8604 C 0 0 0 0 0 0 0.5185 -2.6128 1.2595 O 0 0 0 0 0 0 1.7856 -0.8408 0.5175 N 0 0 0 0 0 0 -1.7412 1.5375 0.1082 C 0 0 0 0 0 0 -1.3245 3.1826 -0.5607 S 0 0 0 0 0 0 -2.8331 4.0287 -0.9224 C 0 0 0 0 0 0 -4.0648 3.6040 -0.3791 C 0 0 0 0 0 0 -5.2481 4.3042 -0.6879 C 0 0 0 0 0 0 -5.2040 5.4278 -1.5356 C 0 0 0 0 0 0 -3.9753 5.8541 -2.0747 C 0 0 0 0 0 0 -2.7913 5.1556 -1.7668 C 0 0 0 0 0 0 -6.6538 6.2817 -1.9112 Cl 0 0 0 0 0 0 5.1283 1.6150 -0.6968 N 0 0 0 0 0 0 4.8147 2.5356 -0.9580 H 0 0 0 0 0 0 10.0300 -1.8777 -0.1430 O 0 0 0 0 0 0 10.4457 -3.1834 0.2320 C 0 0 0 0 0 0 8.1163 2.6871 -0.4634 H 0 0 0 0 0 0 7.9184 2.1444 -2.1346 H 0 0 0 0 0 0 6.8191 3.3469 -1.4595 H 0 0 0 0 0 0 9.0793 0.3467 -0.7529 H 0 0 0 0 0 0 7.9459 -3.5614 0.6509 H 0 0 0 0 0 0 5.6016 -2.9481 0.7294 H 0 0 0 0 0 0 -1.5998 -1.0783 0.9768 H 0 0 0 0 0 0 -2.4516 1.0550 -0.5646 H 0 0 0 0 0 0 -2.2341 1.6587 1.0735 H 0 0 0 0 0 0 -4.1213 2.7512 0.2783 H 0 0 0 0 0 0 -6.1921 3.9823 -0.2733 H 0 0 0 0 0 0 -3.9423 6.7169 -2.7235 H 0 0 0 0 0 0 -1.8495 5.4847 -2.1811 H 0 0 0 0 0 0 10.0022 -3.9453 -0.4107 H 0 0 0 0 0 0 11.5281 -3.2578 0.1279 H 0 0 0 0 0 0 10.2017 -3.3982 1.2733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 29 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC04464351 > -23.065 > 0.000104049 > 1 > ZINC04464351-5494 $$$$ ZINC04464473 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.9330 9.0393 -0.7988 C 0 0 0 0 0 0 -6.6003 7.5604 -1.0036 C 0 0 0 0 0 0 -5.7836 7.1327 0.0764 O 0 0 0 0 0 0 -5.3498 5.8252 0.0913 C 0 0 0 0 0 0 -4.5210 5.4436 1.1647 C 0 0 0 0 0 0 -4.0283 4.1291 1.2667 C 0 0 0 0 0 0 -4.3661 3.1708 0.2863 C 0 0 0 0 0 0 -5.1940 3.5437 -0.7953 C 0 0 0 0 0 0 -5.6828 4.8608 -0.8923 C 0 0 0 0 0 0 -3.8769 1.8324 0.3897 N 0 0 0 0 0 0 -2.7567 1.4820 -0.3020 C 0 0 0 0 0 0 -2.2125 2.3230 -1.0238 O 0 0 0 0 0 0 -2.2554 0.0940 -0.1433 C 0 0 0 0 0 0 -1.1635 -0.4402 -0.7665 C 0 0 0 0 0 0 -0.1764 0.0773 -1.7201 C 0 0 0 0 0 0 -0.1434 1.3225 -2.2124 N 0 0 0 0 0 0 -0.8364 2.0237 -1.9423 H 0 0 0 0 0 0 0.9309 1.4149 -3.0746 C 0 0 0 0 0 0 1.4697 2.4387 -3.8729 C 0 0 0 0 0 0 2.6126 2.1637 -4.6510 C 0 0 0 0 0 0 3.1979 0.8792 -4.6218 C 0 0 0 0 0 0 2.6458 -0.1401 -3.8151 C 0 0 0 0 0 0 1.5030 0.1124 -3.0284 C 0 0 0 0 0 0 0.7944 -0.7150 -2.1729 N 0 0 0 0 0 0 -3.0071 -0.7914 0.7767 C 0 0 0 0 0 0 -2.6557 -1.9497 1.0006 O 0 0 0 0 0 0 -4.1477 -0.3207 1.4062 N 0 0 0 0 0 0 -4.5254 0.8942 1.2039 C 0 0 0 0 0 0 -6.0508 1.4209 2.0493 S 0 0 0 0 0 0 -7.4655 9.1924 0.1400 H 0 0 0 0 0 0 -6.0252 9.6423 -0.7711 H 0 0 0 0 0 0 -7.5611 9.4145 -1.6067 H 0 0 0 0 0 0 -6.0769 7.4303 -1.9522 H 0 0 0 0 0 0 -7.5226 6.9784 -1.0375 H 0 0 0 0 0 0 -4.2598 6.1734 1.9171 H 0 0 0 0 0 0 -3.3916 3.8652 2.0987 H 0 0 0 0 0 0 -5.4555 2.8240 -1.5575 H 0 0 0 0 0 0 -6.3112 5.1069 -1.7341 H 0 0 0 0 0 0 -0.9318 -1.4719 -0.5410 H 0 0 0 0 0 0 1.0161 3.4180 -3.8890 H 0 0 0 0 0 0 3.0433 2.9378 -5.2721 H 0 0 0 0 0 0 4.0746 0.6741 -5.2207 H 0 0 0 0 0 0 3.0883 -1.1232 -3.7883 H 0 0 0 0 0 0 -6.2890 0.2588 2.6630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 M END > ZINC04464473 > -1.07395 > 0.000122585 > 1 > ZINC04464473-5495 $$$$ ZINC04464488 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3336 1.9561 -0.1618 C 0 0 0 0 0 0 -0.4301 2.1957 1.1240 C 0 0 0 0 0 0 -1.0493 1.1185 1.7902 C 0 0 0 0 0 0 -1.7592 1.3393 2.9857 C 0 0 0 0 0 0 -1.8507 2.6425 3.5245 C 0 0 0 0 0 0 -1.2316 3.7216 2.8548 C 0 0 0 0 0 0 -0.5228 3.4967 1.6594 C 0 0 0 0 0 0 -2.5568 2.8665 4.7445 N 0 0 0 0 0 0 -3.8587 3.2593 4.6907 C 0 0 0 0 0 0 -4.4169 3.4408 3.5992 O 0 0 0 0 0 0 -4.5647 3.4563 5.9780 C 0 0 0 0 0 0 -5.8626 3.8521 6.0546 C 0 0 0 0 0 0 -6.7222 4.1311 4.9949 N 0 0 0 0 0 0 -8.0072 4.5415 5.0192 C 0 0 0 0 0 0 -8.7312 4.7672 6.2121 C 0 0 0 0 0 0 -10.0720 5.1956 6.1651 C 0 0 0 0 0 0 -10.7135 5.4134 4.9228 C 0 0 0 0 0 0 -9.9918 5.1777 3.7346 C 0 0 0 0 0 0 -8.6516 4.7498 3.7837 C 0 0 0 0 0 0 -12.0676 5.8281 4.7901 N 0 0 0 0 0 0 -12.8845 6.3836 5.7019 C 0 0 0 0 0 0 -12.5713 6.6548 6.8574 O 0 0 0 0 0 0 -14.2932 6.7027 5.2205 C 0 0 0 0 0 0 -3.8102 3.2045 7.2242 C 0 0 0 0 0 0 -4.3314 3.3321 8.3320 O 0 0 0 0 0 0 -2.4798 2.8188 7.1462 N 0 0 0 0 0 0 -1.9316 2.6748 5.9866 C 0 0 0 0 0 0 -0.1765 2.1865 5.9777 S 0 0 0 0 0 0 1.3794 1.7391 0.0568 H 0 0 0 0 0 0 0.2918 2.8329 -0.8086 H 0 0 0 0 0 0 -0.0852 1.1133 -0.7123 H 0 0 0 0 0 0 -0.9844 0.1185 1.3861 H 0 0 0 0 0 0 -2.2327 0.5060 3.4844 H 0 0 0 0 0 0 -1.3001 4.7240 3.2522 H 0 0 0 0 0 0 -0.0531 4.3285 1.1544 H 0 0 0 0 0 0 -6.3212 3.9764 7.0230 H 0 0 0 0 0 0 -6.3072 4.0132 4.0728 H 0 0 0 0 0 0 -8.2863 4.6188 7.1825 H 0 0 0 0 0 0 -10.5879 5.3432 7.1016 H 0 0 0 0 0 0 -10.4546 5.3279 2.7706 H 0 0 0 0 0 0 -8.1195 4.5817 2.8587 H 0 0 0 0 0 0 -12.4622 5.7274 3.8695 H 0 0 0 0 0 0 -14.7931 5.8001 4.8693 H 0 0 0 0 0 0 -14.8852 7.1227 6.0344 H 0 0 0 0 0 0 -14.2657 7.4317 4.4108 H 0 0 0 0 0 0 -0.0329 2.1338 7.3043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC04464488 > 44.6475 > 5.67035e-05 > 1 > ZINC04464488-5496 $$$$ ZINC04464497 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8517 4.0575 -4.9092 C 0 0 0 0 0 0 2.1048 4.3572 -3.4183 C 0 0 0 0 0 0 2.0648 5.8898 -3.2348 C 0 0 0 0 0 0 3.5166 3.8751 -3.0310 C 0 0 0 0 0 0 1.0573 3.6231 -2.5622 C 0 0 0 0 0 0 0.9732 2.2120 -2.6254 C 0 0 0 0 0 0 0.0204 1.5066 -1.8662 C 0 0 0 0 0 0 -0.8781 2.2028 -1.0326 C 0 0 0 0 0 0 -0.7915 3.6070 -0.9434 C 0 0 0 0 0 0 0.1640 4.3100 -1.7029 C 0 0 0 0 0 0 -1.9084 1.4430 -0.2616 C 0 0 0 0 0 0 -1.6471 0.3473 0.3752 N 0 0 0 0 0 0 -2.8332 -0.0068 0.9201 N 0 0 0 0 0 0 -2.9133 -0.8287 1.5022 H 0 0 0 0 0 0 -3.8543 0.8169 0.6426 C 0 0 0 0 0 0 -5.4313 0.6505 1.1459 S 0 0 0 0 0 0 -3.2703 1.7406 -0.1458 N 0 0 0 0 0 0 -3.9058 2.8484 -0.6611 N 0 0 0 0 0 0 -4.0231 3.0545 -1.9343 C 0 0 0 0 0 0 -3.6222 2.1240 -3.0100 C 0 0 0 0 0 0 -4.0615 0.7803 -2.9927 C 0 0 0 0 0 0 -3.6568 -0.1217 -3.9947 C 0 0 0 0 0 0 -2.8121 0.3174 -5.0311 C 0 0 0 0 0 0 -2.3845 1.6581 -5.0691 C 0 0 0 0 0 0 -2.7916 2.5667 -4.0700 C 0 0 0 0 0 0 -2.3548 3.8623 -4.1314 O 0 0 0 0 0 0 -2.4050 -0.5461 -6.0047 O 0 0 0 0 0 0 0.8540 4.3772 -5.2105 H 0 0 0 0 0 0 2.5680 4.5774 -5.5464 H 0 0 0 0 0 0 1.9373 2.9948 -5.1363 H 0 0 0 0 0 0 2.2676 6.1773 -2.2023 H 0 0 0 0 0 0 2.8157 6.3826 -3.8533 H 0 0 0 0 0 0 1.0974 6.3059 -3.5187 H 0 0 0 0 0 0 3.6519 2.8085 -3.2093 H 0 0 0 0 0 0 4.2866 4.3940 -3.6028 H 0 0 0 0 0 0 3.7163 4.0558 -1.9740 H 0 0 0 0 0 0 1.6417 1.6535 -3.2637 H 0 0 0 0 0 0 -0.0292 0.4292 -1.9378 H 0 0 0 0 0 0 -1.4683 4.1535 -0.3019 H 0 0 0 0 0 0 0.1819 5.3845 -1.6088 H 0 0 0 0 0 0 -4.4393 4.0103 -2.2534 H 0 0 0 0 0 0 -4.7139 0.4356 -2.2026 H 0 0 0 0 0 0 -4.0013 -1.1448 -3.9543 H 0 0 0 0 0 0 -1.7423 1.9804 -5.8753 H 0 0 0 0 0 0 -1.6400 3.9934 -4.7354 H 0 0 0 0 0 0 -2.7649 -1.4167 -5.9255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04464497 > 55.7579 > 0.000123468 > 1 > ZINC04464497-5497 $$$$ ZINC04464510 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.0597 -0.8224 -0.3341 C 0 0 0 0 0 0 2.5426 -0.6311 -0.2944 C 0 0 0 0 0 0 2.2673 0.7621 -0.3104 O 0 0 0 0 0 0 0.9517 1.1686 -0.2702 C 0 0 0 0 0 0 0.7137 2.5559 -0.2740 C 0 0 0 0 0 0 -0.5982 3.0642 -0.2343 C 0 0 0 0 0 0 -1.7038 2.1904 -0.1836 C 0 0 0 0 0 0 -1.4712 0.7945 -0.1902 C 0 0 0 0 0 0 -0.1572 0.2890 -0.2297 C 0 0 0 0 0 0 -2.9960 2.7829 -0.1598 N 0 0 0 0 0 0 -4.1927 2.2397 0.1311 C 0 0 0 0 0 0 -4.3550 1.0685 0.4638 O 0 0 0 0 0 0 -5.4166 3.1637 0.0633 C 0 0 2 0 0 0 -5.7705 3.2609 1.0913 H 0 0 0 0 0 0 -6.5312 2.5480 -0.7842 C 0 0 0 0 0 0 -7.8243 3.3263 -0.5878 C 0 0 0 0 0 0 -8.8789 2.7158 -0.4541 O 0 0 0 0 0 0 -7.8106 4.6664 -0.5702 N 0 0 0 0 0 0 -6.7391 5.5447 -0.7819 C 0 0 0 0 0 0 -6.9551 6.7821 -1.1016 N 0 0 0 0 0 0 -8.2678 7.2371 -1.2560 C 0 0 0 0 0 0 -8.9489 7.0623 -2.4800 C 0 0 0 0 0 0 -10.2752 7.5120 -2.6242 C 0 0 0 0 0 0 -10.9280 8.1482 -1.5489 C 0 0 0 0 0 0 -10.2430 8.3412 -0.3320 C 0 0 0 0 0 0 -8.9168 7.8909 -0.1878 C 0 0 0 0 0 0 -12.3537 8.6349 -1.7053 C 0 0 0 0 0 0 -5.0660 4.8417 -0.5356 S 0 0 0 0 0 0 4.3206 -1.8806 -0.3235 H 0 0 0 0 0 0 4.4845 -0.3804 -1.2355 H 0 0 0 0 0 0 4.5343 -0.3504 0.5263 H 0 0 0 0 0 0 2.1387 -1.0892 0.6099 H 0 0 0 0 0 0 2.0887 -1.1191 -1.1584 H 0 0 0 0 0 0 1.5517 3.2365 -0.3077 H 0 0 0 0 0 0 -0.7412 4.1347 -0.2382 H 0 0 0 0 0 0 -2.2833 0.0839 -0.1722 H 0 0 0 0 0 0 -0.0301 -0.7823 -0.2305 H 0 0 0 0 0 0 -3.0262 3.7706 -0.3633 H 0 0 0 0 0 0 -6.2669 2.5418 -1.8420 H 0 0 0 0 0 0 -6.7113 1.5095 -0.4995 H 0 0 0 0 0 0 -8.7249 5.0898 -0.5068 H 0 0 0 0 0 0 -8.4569 6.5801 -3.3125 H 0 0 0 0 0 0 -10.7868 7.3690 -3.5652 H 0 0 0 0 0 0 -10.7295 8.8386 0.4946 H 0 0 0 0 0 0 -8.3992 8.0484 0.7476 H 0 0 0 0 0 0 -12.3623 9.6576 -2.0831 H 0 0 0 0 0 0 -12.9057 8.0055 -2.4039 H 0 0 0 0 0 0 -12.8791 8.6166 -0.7501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04464510 > 13_S_28_11_15_14 > -30.4065 > 9.59662e-05 > 1 > 13_S_28_11_15_14 > 13_S_28_11_15_14 > ZINC04464510-5498 $$$$ ZINC04464528 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.7607 6.8714 6.7194 C 0 0 0 0 0 0 -0.3760 6.2716 5.3829 C 0 0 0 0 0 0 0.8964 6.5247 4.8334 C 0 0 0 0 0 0 1.2590 5.9646 3.5933 C 0 0 0 0 0 0 0.3521 5.1348 2.8911 C 0 0 0 0 0 0 -0.9239 4.8935 3.4436 C 0 0 0 0 0 0 -1.2855 5.4538 4.6837 C 0 0 0 0 0 0 0.6342 4.5484 1.6276 N 0 0 0 0 0 0 1.8233 4.3112 1.0409 C 0 0 0 0 0 0 2.9132 4.5979 1.5310 O 0 0 0 0 0 0 1.7855 3.6492 -0.3378 C 0 0 0 0 0 0 1.2433 2.2497 -0.2600 C 0 0 0 0 0 0 0.0154 1.9317 -0.4498 N 0 0 0 0 0 0 -0.1628 0.6254 -0.3081 N 0 0 0 0 0 0 -1.0827 0.2192 -0.4379 H 0 0 0 0 0 0 0.9202 -0.1907 0.0062 C 0 0 0 0 0 0 0.9482 -1.4775 0.1832 N 0 0 0 0 0 0 -0.1990 -2.2480 0.0744 C 0 0 0 0 0 0 -1.3508 -1.8671 -0.1562 O 0 0 0 0 0 0 0.1260 -3.5375 0.2374 N 0 0 0 0 0 0 -0.7062 -4.6877 0.1699 C 0 0 0 0 0 0 -2.0653 -4.6629 0.5650 C 0 0 0 0 0 0 -2.8462 -5.8326 0.5083 C 0 0 0 0 0 0 -2.2753 -7.0399 0.0673 C 0 0 0 0 0 0 -0.9205 -7.0779 -0.3107 C 0 0 0 0 0 0 -0.1310 -5.9096 -0.2571 C 0 0 0 0 0 0 1.3291 -5.9808 -0.6700 C 0 0 0 0 0 0 2.3422 0.9119 0.1245 S 0 0 0 0 0 0 -0.2664 7.8313 6.8717 H 0 0 0 0 0 0 -1.8370 7.0349 6.7791 H 0 0 0 0 0 0 -0.4687 6.2024 7.5292 H 0 0 0 0 0 0 1.6032 7.1510 5.3582 H 0 0 0 0 0 0 2.2378 6.1918 3.1986 H 0 0 0 0 0 0 -1.6369 4.2688 2.9258 H 0 0 0 0 0 0 -2.2635 5.2514 5.0958 H 0 0 0 0 0 0 -0.1660 4.1886 1.1304 H 0 0 0 0 0 0 2.7928 3.6339 -0.7552 H 0 0 0 0 0 0 1.1808 4.2560 -1.0119 H 0 0 0 0 0 0 1.1133 -3.7129 0.3337 H 0 0 0 0 0 0 -2.5238 -3.7564 0.9291 H 0 0 0 0 0 0 -3.8828 -5.8028 0.8098 H 0 0 0 0 0 0 -2.8743 -7.9382 0.0251 H 0 0 0 0 0 0 -0.4904 -8.0120 -0.6415 H 0 0 0 0 0 0 1.9744 -5.7561 0.1793 H 0 0 0 0 0 0 1.5919 -6.9718 -1.0404 H 0 0 0 0 0 0 1.5348 -5.2616 -1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04464528 > 1.47973 > 8.03297e-05 > 1 > ZINC04464528-5499 $$$$ ZINC04464891 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.9228 6.5392 -3.9666 C 0 0 0 0 0 0 -2.5447 6.2282 -3.4670 C 0 0 0 0 0 0 -2.1161 5.1104 -2.6898 C 0 0 0 0 0 0 -2.5276 3.9061 -2.0502 C 0 0 0 0 0 0 -1.4695 3.2593 -1.4442 C 0 0 0 0 0 0 0.0496 4.1447 -1.6361 S 0 0 0 0 0 0 -0.7962 5.3572 -2.5402 C 0 0 0 0 0 0 -0.4549 6.5379 -3.1778 N 0 0 0 0 0 0 -1.5630 7.0693 -3.7676 N 0 0 0 0 0 0 0.8050 7.1769 -3.2894 C 0 0 0 0 0 0 1.7496 7.0982 -2.2417 C 0 0 0 0 0 0 3.0014 7.7337 -2.3622 C 0 0 0 0 0 0 3.3166 8.4551 -3.5297 C 0 0 0 0 0 0 2.3771 8.5454 -4.5746 C 0 0 0 0 0 0 1.1252 7.9109 -4.4533 C 0 0 0 0 0 0 -1.4604 2.0023 -0.6679 C 0 0 0 0 0 0 -2.5151 1.5446 -0.2321 O 0 0 0 0 0 0 -0.2716 1.3999 -0.5154 N 0 0 0 0 0 0 -0.0695 0.2374 0.1541 N 0 0 0 0 0 0 1.1337 -0.1934 0.3377 C 0 0 0 0 0 0 2.3842 0.5411 0.0376 C 0 0 0 0 0 0 2.5364 1.8944 0.4192 C 0 0 0 0 0 0 3.7264 2.5898 0.1361 C 0 0 0 0 0 0 4.7866 1.9372 -0.5199 C 0 0 0 0 0 0 4.6653 0.5756 -0.8888 C 0 0 0 0 0 0 3.4678 -0.1112 -0.6009 C 0 0 0 0 0 0 3.4033 -1.4222 -0.9744 O 0 0 0 0 0 0 5.6519 -0.1509 -1.5242 O 0 0 0 0 0 0 6.8736 0.5062 -1.8305 C 0 0 0 0 0 0 -4.2621 7.5072 -3.5982 H 0 0 0 0 0 0 -3.9453 6.5693 -5.0558 H 0 0 0 0 0 0 -4.6403 5.7874 -3.6385 H 0 0 0 0 0 0 -3.5478 3.5504 -2.0512 H 0 0 0 0 0 0 1.5147 6.5665 -1.3328 H 0 0 0 0 0 0 3.7174 7.6745 -1.5555 H 0 0 0 0 0 0 4.2752 8.9456 -3.6217 H 0 0 0 0 0 0 2.6127 9.1037 -5.4690 H 0 0 0 0 0 0 0.4062 7.9853 -5.2567 H 0 0 0 0 0 0 0.5511 1.8128 -0.9262 H 0 0 0 0 0 0 1.2497 -1.1979 0.7464 H 0 0 0 0 0 0 1.7411 2.4018 0.9475 H 0 0 0 0 0 0 3.8302 3.6242 0.4315 H 0 0 0 0 0 0 5.6858 2.4999 -0.7195 H 0 0 0 0 0 0 4.2228 -1.6578 -1.3896 H 0 0 0 0 0 0 7.3745 0.8585 -0.9278 H 0 0 0 0 0 0 7.5450 -0.1946 -2.3267 H 0 0 0 0 0 0 6.7159 1.3464 -2.5083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04464891 > 29.0137 > 6.32646e-05 > 1 > ZINC04464891-5500 $$$$ ZINC04464900 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.7587 8.0693 1.3037 C 0 0 0 0 0 0 2.0926 6.6900 1.3041 O 0 0 0 0 0 0 1.0771 5.7646 1.1826 C 0 0 0 0 0 0 -0.2882 6.1204 1.0384 C 0 0 0 0 0 0 -1.2938 5.1403 0.9161 C 0 0 0 0 0 0 -0.8901 3.7665 0.9431 C 0 0 0 0 0 0 0.4568 3.3984 1.0857 C 0 0 0 0 0 0 1.4513 4.3996 1.2065 C 0 0 0 0 0 0 2.7948 4.1228 1.3489 O 0 0 0 0 0 0 3.2081 2.7665 1.3976 C 0 0 0 0 0 0 -2.0514 3.0149 0.8055 N 0 0 0 0 0 0 -2.1564 2.0107 0.7883 H 0 0 0 0 0 0 -3.1352 3.8613 0.6979 C 0 0 0 0 0 0 -2.7172 5.1470 0.7599 C 0 0 0 0 0 0 -3.6170 6.2203 0.6772 N 0 0 0 0 0 0 -4.8777 5.9019 0.5288 C 0 0 0 0 0 0 -5.3690 4.5634 0.4155 N 0 0 0 0 0 0 -4.5375 3.4867 0.5294 C 0 0 0 0 0 0 -4.8745 2.3026 0.4559 O 0 0 0 0 0 0 -6.7267 4.3844 0.3137 N 0 0 0 0 0 0 -7.3446 4.5332 -0.8140 C 0 0 0 0 0 0 -6.7040 4.7799 -2.1210 C 0 0 0 0 0 0 -5.8105 3.8270 -2.6613 C 0 0 0 0 0 0 -5.1929 4.0482 -3.9075 C 0 0 0 0 0 0 -5.4729 5.2229 -4.6302 C 0 0 0 0 0 0 -6.3715 6.1709 -4.1077 C 0 0 0 0 0 0 -6.9906 5.9547 -2.8588 C 0 0 0 0 0 0 -7.8508 6.9061 -2.3820 O 0 0 0 0 0 0 -6.7539 7.7583 -5.0874 Br 0 0 0 0 0 0 1.2886 8.3652 0.3650 H 0 0 0 0 0 0 1.0992 8.3200 2.1356 H 0 0 0 0 0 0 2.6687 8.6584 1.4161 H 0 0 0 0 0 0 -0.6091 7.1483 1.0167 H 0 0 0 0 0 0 0.7043 2.3508 1.0999 H 0 0 0 0 0 0 2.9623 2.2421 0.4734 H 0 0 0 0 0 0 4.2902 2.7260 1.5215 H 0 0 0 0 0 0 2.7596 2.2437 2.2432 H 0 0 0 0 0 0 -5.6581 6.6636 0.4753 H 0 0 0 0 0 0 -8.4340 4.4875 -0.8067 H 0 0 0 0 0 0 -5.5999 2.9143 -2.1203 H 0 0 0 0 0 0 -4.5080 3.3148 -4.3093 H 0 0 0 0 0 0 -5.0025 5.3979 -5.5869 H 0 0 0 0 0 0 -7.9419 7.6244 -2.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC04464900 > 37.1463 > 8.35311e-05 > 1 > ZINC04464900-5501 $$$$ ZINC04465095 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4261 5.0716 1.8184 C 0 0 0 0 0 0 -3.5569 4.2716 1.1830 C 0 0 0 0 0 0 -2.3623 4.7655 0.3876 C 0 0 0 0 0 0 -1.0948 4.2729 0.9561 N 0 0 0 0 0 0 -0.3796 4.9949 1.8414 C 0 0 0 0 0 0 -0.6697 6.1359 2.2120 O 0 0 0 0 0 0 0.8786 4.3146 2.3733 C 0 0 1 0 0 0 0.7012 4.0186 3.4086 H 0 0 0 0 0 0 1.0319 2.8161 1.3992 S 0 0 0 0 0 0 -0.5668 3.0346 0.5661 C 0 0 0 0 0 0 -1.1956 2.2595 -0.2590 N 0 0 0 0 0 0 -0.5824 1.0492 -0.5724 C 0 0 0 0 0 0 0.2139 0.9398 -1.7324 C 0 0 0 0 0 0 0.8271 -0.2847 -2.0605 C 0 0 0 0 0 0 0.6379 -1.4097 -1.2339 C 0 0 0 0 0 0 -0.1678 -1.3100 -0.0848 C 0 0 0 0 0 0 -0.7816 -0.0861 0.2430 C 0 0 0 0 0 0 1.2265 -2.6002 -1.5398 O 0 0 0 0 0 0 2.1203 5.2260 2.2535 C 0 0 0 0 0 0 2.3655 6.0256 3.5326 C 0 0 0 0 0 0 3.2524 5.6629 4.3002 O 0 0 0 0 0 0 1.5662 7.0872 3.7343 N 0 0 0 0 0 0 1.5580 8.0119 4.8111 C 0 0 0 0 0 0 0.3656 8.7342 5.0314 C 0 0 0 0 0 0 0.2881 9.6825 6.0699 C 0 0 0 0 0 0 1.4049 9.9220 6.8908 C 0 0 0 0 0 0 2.6013 9.2157 6.6710 C 0 0 0 0 0 0 2.6826 8.2665 5.6333 C 0 0 0 0 0 0 1.3292 10.8341 7.8875 F 0 0 0 0 0 0 -4.3162 6.1466 1.8032 H 0 0 0 0 0 0 -5.2625 4.6615 2.3659 H 0 0 0 0 0 0 -3.6996 3.2000 1.2195 H 0 0 0 0 0 0 -2.3711 5.8567 0.3572 H 0 0 0 0 0 0 -2.4794 4.4563 -0.6523 H 0 0 0 0 0 0 0.3574 1.7964 -2.3746 H 0 0 0 0 0 0 1.4366 -0.3482 -2.9494 H 0 0 0 0 0 0 -0.3183 -2.1750 0.5444 H 0 0 0 0 0 0 -1.4043 -0.0240 1.1234 H 0 0 0 0 0 0 1.7374 -2.5796 -2.3337 H 0 0 0 0 0 0 3.0078 4.6179 2.0741 H 0 0 0 0 0 0 2.0480 5.9049 1.4023 H 0 0 0 0 0 0 0.7900 7.1668 3.0853 H 0 0 0 0 0 0 -0.5019 8.5617 4.4102 H 0 0 0 0 0 0 -0.6271 10.2295 6.2405 H 0 0 0 0 0 0 3.4585 9.4057 7.2995 H 0 0 0 0 0 0 3.6189 7.7498 5.4827 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04465095 > 7_S_9_5_19_8 > -12.9714 > 0.000140971 > 1 > 7_S_9_5_19_8 > 7_S_9_5_19_8 > ZINC04465095-5502 $$$$ ZINC04465115 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.0126 0.9780 -0.9656 C 0 0 0 0 0 0 -0.3050 0.0396 -0.0069 C 0 0 0 0 0 0 -0.6139 -1.3366 -0.0228 C 0 0 0 0 0 0 0.0356 -2.2188 0.8593 C 0 0 0 0 0 0 0.9962 -1.7259 1.7603 C 0 0 0 0 0 0 1.3077 -0.3530 1.7800 C 0 0 0 0 0 0 0.6592 0.5451 0.8948 C 0 0 0 0 0 0 0.9096 1.9002 0.8569 O 0 0 0 0 0 0 1.9207 2.4257 1.7146 C 0 0 0 0 0 0 2.0504 3.9328 1.4826 C 0 0 0 0 0 0 2.9686 4.5667 1.9993 O 0 0 0 0 0 0 1.1539 4.5027 0.6645 N 0 0 0 0 0 0 0.9889 5.9108 0.5290 N 0 0 0 0 0 0 1.7478 6.7590 -0.2054 C 0 0 0 0 0 0 1.0255 8.1196 -0.8347 S 0 0 0 0 0 0 3.0409 6.3384 -0.2592 N 0 0 0 0 0 0 4.1027 6.7839 -0.9567 C 0 0 0 0 0 0 4.0720 7.6073 -1.8694 O 0 0 0 0 0 0 5.2939 6.0591 -0.5479 C 0 0 0 0 0 0 6.4981 6.6382 -0.3551 C 0 0 0 0 0 0 6.9327 8.0029 -0.3853 C 0 0 0 0 0 0 8.1705 8.5644 -0.5400 C 0 0 0 0 0 0 7.9855 9.9749 -0.5101 C 0 0 0 0 0 0 6.6450 10.1730 -0.3429 C 0 0 0 0 0 0 5.9941 8.9826 -0.2614 O 0 0 0 0 0 0 -0.2862 1.4909 -1.5964 H 0 0 0 0 0 0 -1.7047 0.4414 -1.6149 H 0 0 0 0 0 0 -1.5788 1.7262 -0.4109 H 0 0 0 0 0 0 -1.3505 -1.7237 -0.7121 H 0 0 0 0 0 0 -0.2032 -3.2726 0.8443 H 0 0 0 0 0 0 1.4954 -2.4026 2.4386 H 0 0 0 0 0 0 2.0495 -0.0182 2.4885 H 0 0 0 0 0 0 1.6656 2.2578 2.7619 H 0 0 0 0 0 0 2.8840 1.9560 1.5098 H 0 0 0 0 0 0 0.4196 3.9738 0.2128 H 0 0 0 0 0 0 0.0337 6.1789 0.7247 H 0 0 0 0 0 0 3.2559 5.6082 0.4068 H 0 0 0 0 0 0 5.2207 4.9904 -0.4146 H 0 0 0 0 0 0 7.2935 5.9570 -0.0937 H 0 0 0 0 0 0 9.0975 8.0251 -0.6667 H 0 0 0 0 0 0 8.7347 10.7470 -0.6067 H 0 0 0 0 0 0 6.0130 11.0464 -0.2687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC04465115 > -18.7238 > 0.000110684 > 1 > ZINC04465115-5503 $$$$ ZINC04465119 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 0.8656 3.4776 4.5342 C 0 0 0 0 0 0 -0.2867 4.3400 4.0021 C 0 0 0 0 0 0 -0.6616 4.0007 2.5467 C 0 0 0 0 0 0 -1.8435 4.8188 2.0154 C 0 0 0 0 0 0 -2.1604 5.8755 2.5601 O 0 0 0 0 0 0 -2.4625 4.3170 0.9332 N 0 0 0 0 0 0 -3.5757 4.8584 0.2390 C 0 0 0 0 0 0 -4.5896 5.6021 0.8858 C 0 0 0 0 0 0 -5.6679 6.1256 0.1486 C 0 0 0 0 0 0 -5.7480 5.9167 -1.2463 C 0 0 0 0 0 0 -4.7668 5.1256 -1.8805 C 0 0 0 0 0 0 -3.6878 4.5996 -1.1431 C 0 0 0 0 0 0 -6.8686 6.5051 -2.0493 C 0 0 0 0 0 0 -7.3640 5.9052 -2.9994 O 0 0 0 0 0 0 -7.2167 7.7499 -1.7064 N 0 0 0 0 0 0 -8.2214 8.4438 -2.4168 N 0 0 0 0 0 0 -8.0744 9.5856 -3.1268 C 0 0 0 0 0 0 -9.4283 10.3346 -3.7362 S 0 0 0 0 0 0 -6.7578 9.9165 -3.2339 N 0 0 0 0 0 0 -6.1303 10.9978 -3.7363 C 0 0 0 0 0 0 -6.6706 12.0064 -4.1806 O 0 0 0 0 0 0 -4.6876 10.8127 -3.7496 C 0 0 0 0 0 0 -3.9348 10.3197 -2.7386 C 0 0 0 0 0 0 -4.2159 9.9212 -1.3898 C 0 0 0 0 0 0 -3.5074 9.1624 -0.5001 C 0 0 0 0 0 0 -4.2644 9.1273 0.7032 C 0 0 0 0 0 0 -5.3951 9.8512 0.4575 C 0 0 0 0 0 0 -5.3909 10.3171 -0.8210 O 0 0 0 0 0 0 0.6077 2.4182 4.5211 H 0 0 0 0 0 0 1.7688 3.6120 3.9381 H 0 0 0 0 0 0 1.1067 3.7459 5.5634 H 0 0 0 0 0 0 -0.0082 5.3929 4.0737 H 0 0 0 0 0 0 -1.1594 4.2138 4.6451 H 0 0 0 0 0 0 -0.9060 2.9403 2.4748 H 0 0 0 0 0 0 0.1948 4.1759 1.8949 H 0 0 0 0 0 0 -2.0417 3.4976 0.5258 H 0 0 0 0 0 0 -4.5518 5.7824 1.9507 H 0 0 0 0 0 0 -6.4263 6.6924 0.6685 H 0 0 0 0 0 0 -4.8358 4.9331 -2.9426 H 0 0 0 0 0 0 -2.9398 4.0116 -1.6551 H 0 0 0 0 0 0 -6.8084 8.2918 -0.9575 H 0 0 0 0 0 0 -9.1185 7.9781 -2.3560 H 0 0 0 0 0 0 -6.1182 9.2352 -2.8664 H 0 0 0 0 0 0 -4.1842 11.0900 -4.6641 H 0 0 0 0 0 0 -2.8833 10.2392 -2.9735 H 0 0 0 0 0 0 -2.5467 8.7010 -0.6802 H 0 0 0 0 0 0 -4.0047 8.6355 1.6313 H 0 0 0 0 0 0 -6.2567 10.1251 1.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC04465119 > -24.7046 > 0.000119319 > 1 > ZINC04465119-5504 $$$$ ZINC04465127 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2286 0.9528 -0.1969 C 0 0 0 0 0 0 -1.1316 1.4547 0.9107 C 0 0 0 0 0 0 -0.5942 1.7827 2.1708 C 0 0 0 0 0 0 -1.4355 2.2509 3.1982 C 0 0 0 0 0 0 -2.8232 2.3928 2.9832 C 0 0 0 0 0 0 -3.3561 2.0728 1.7108 C 0 0 0 0 0 0 -2.5139 1.6046 0.6840 C 0 0 0 0 0 0 -3.5975 2.8861 4.0691 N 0 0 0 0 0 0 -4.9312 2.8940 4.2494 C 0 0 0 0 0 0 -5.7382 2.4214 3.4530 O 0 0 0 0 0 0 -5.4576 3.5132 5.5516 C 0 0 2 0 0 0 -5.8918 2.6866 6.1171 H 0 0 0 0 0 0 -6.5510 4.5460 5.2730 C 0 0 0 0 0 0 -7.2600 4.9154 6.5681 C 0 0 0 0 0 0 -8.4816 5.0177 6.5769 O 0 0 0 0 0 0 -6.5542 5.1357 7.6861 N 0 0 0 0 0 0 -5.1647 5.1495 7.8688 C 0 0 0 0 0 0 -4.6417 5.7385 8.8983 N 0 0 0 0 0 0 -5.4707 6.3823 9.8215 C 0 0 0 0 0 0 -5.9044 7.7065 9.5957 C 0 0 0 0 0 0 -6.7493 8.3442 10.5239 C 0 0 0 0 0 0 -7.1599 7.6663 11.6897 C 0 0 0 0 0 0 -6.7123 6.3508 11.9267 C 0 0 0 0 0 0 -5.8677 5.7130 10.9979 C 0 0 0 0 0 0 -8.0663 8.3537 12.6897 C 0 0 0 0 0 0 -4.1813 4.2610 6.6050 S 0 0 0 0 0 0 0.1351 1.7894 -0.7939 H 0 0 0 0 0 0 -0.7645 0.2683 -0.8552 H 0 0 0 0 0 0 0.6315 0.4211 0.2110 H 0 0 0 0 0 0 0.4652 1.6773 2.3548 H 0 0 0 0 0 0 -1.0001 2.4954 4.1560 H 0 0 0 0 0 0 -4.4069 2.1833 1.4908 H 0 0 0 0 0 0 -2.9381 1.3640 -0.2802 H 0 0 0 0 0 0 -3.0708 3.2653 4.8412 H 0 0 0 0 0 0 -6.1386 5.4450 4.8141 H 0 0 0 0 0 0 -7.2943 4.1512 4.5776 H 0 0 0 0 0 0 -7.1078 5.4441 8.4720 H 0 0 0 0 0 0 -5.5923 8.2374 8.7078 H 0 0 0 0 0 0 -7.0772 9.3568 10.3377 H 0 0 0 0 0 0 -7.0109 5.8262 12.8228 H 0 0 0 0 0 0 -5.5263 4.7063 11.1917 H 0 0 0 0 0 0 -7.4716 8.8954 13.4255 H 0 0 0 0 0 0 -8.7278 9.0635 12.1921 H 0 0 0 0 0 0 -8.6876 7.6285 13.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04465127 > 11_S_26_9_13_12 > -28.8687 > 6.17061e-05 > 1 > 11_S_26_9_13_12 > 11_S_26_9_13_12 > ZINC04465127-5505 $$$$ ZINC04465149 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9792 -3.1449 2.9406 C 0 0 0 0 0 0 0.2014 -3.3013 2.1675 O 0 0 0 0 0 0 1.4029 -3.4855 2.8237 C 0 0 0 0 0 0 1.5227 -3.5003 4.2375 C 0 0 0 0 0 0 2.7783 -3.6726 4.8520 C 0 0 0 0 0 0 3.9347 -3.8302 4.0676 C 0 0 0 0 0 0 3.8324 -3.8198 2.6649 C 0 0 0 0 0 0 2.5753 -3.6541 2.0450 C 0 0 0 0 0 0 2.5135 -3.6441 0.5553 C 0 0 0 0 0 0 2.0021 -4.5940 -0.1577 N 0 0 0 0 0 0 2.1789 -4.1704 -1.4292 N 0 0 0 0 0 0 1.9049 -4.7482 -2.2110 H 0 0 0 0 0 0 2.8144 -2.9953 -1.5539 C 0 0 0 0 0 0 3.2735 -2.2790 -2.9867 S 0 0 0 0 0 0 2.9691 -2.6194 -0.2632 N 0 0 0 0 0 0 3.7419 -1.5907 0.2174 N 0 0 0 0 0 0 3.3787 -0.3511 0.1222 C 0 0 0 0 0 0 2.0757 0.1591 -0.3608 C 0 0 0 0 0 0 0.8625 -0.4162 0.0818 C 0 0 0 0 0 0 -0.3736 0.0558 -0.3947 C 0 0 0 0 0 0 -0.4113 1.1188 -1.3141 C 0 0 0 0 0 0 0.7855 1.7233 -1.7505 C 0 0 0 0 0 0 2.0285 1.2520 -1.2636 C 0 0 0 0 0 0 3.1783 1.8563 -1.6924 O 0 0 0 0 0 0 0.7232 2.8793 -2.7368 C 0 0 0 0 0 0 1.3345 2.5452 -4.0829 C 0 0 0 0 0 0 2.1055 3.3814 -4.7946 C 0 0 0 0 0 0 -1.8312 -3.0217 2.2721 H 0 0 0 0 0 0 -1.1706 -4.0228 3.5592 H 0 0 0 0 0 0 -0.9269 -2.2581 3.5735 H 0 0 0 0 0 0 0.6642 -3.3775 4.8795 H 0 0 0 0 0 0 2.8542 -3.6801 5.9299 H 0 0 0 0 0 0 4.8985 -3.9577 4.5398 H 0 0 0 0 0 0 4.7214 -3.9365 2.0609 H 0 0 0 0 0 0 4.1095 0.4050 0.4097 H 0 0 0 0 0 0 0.8727 -1.2272 0.7929 H 0 0 0 0 0 0 -1.2921 -0.4013 -0.0559 H 0 0 0 0 0 0 -1.3658 1.4698 -1.6789 H 0 0 0 0 0 0 3.0434 2.3093 -2.5124 H 0 0 0 0 0 0 -0.3175 3.1600 -2.9019 H 0 0 0 0 0 0 1.2106 3.7532 -2.3017 H 0 0 0 0 0 0 1.1070 1.5646 -4.4803 H 0 0 0 0 0 0 2.5071 3.0833 -5.7530 H 0 0 0 0 0 0 2.3475 4.3724 -4.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04465149 > 69.8042 > 9.03172e-05 > 1 > ZINC04465149-5506 $$$$ ZINC04465156 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2112 1.7761 -0.7330 C 0 0 0 0 0 0 -1.0462 2.6841 -0.3965 C 0 0 0 0 0 0 0.1814 2.1346 0.0233 C 0 0 0 0 0 0 1.2637 2.9817 0.3247 C 0 0 0 0 0 0 1.1214 4.3778 0.2110 C 0 0 0 0 0 0 -0.1063 4.9417 -0.1973 C 0 0 0 0 0 0 -1.1873 4.0825 -0.5119 C 0 0 0 0 0 0 -0.1688 6.3574 -0.3094 N 0 0 0 0 0 0 -1.2446 7.1613 -0.3051 C 0 0 0 0 0 0 -2.4074 6.7754 -0.1715 O 0 0 0 0 0 0 -0.9499 8.6586 -0.4502 C 0 0 0 0 0 0 -2.1980 9.4365 -0.4399 N 0 0 0 0 0 0 -2.7590 9.8849 0.7006 C 0 0 0 0 0 0 -2.2583 9.6659 1.8029 O 0 0 0 0 0 0 -4.0104 10.6214 0.4537 C 0 0 0 0 0 0 -4.8736 11.1399 1.3611 C 0 0 0 0 0 0 -4.7541 11.0666 2.8082 C 0 0 0 0 0 0 -4.7261 12.0639 3.5226 O 0 0 0 0 0 0 -4.7487 9.8032 3.2712 N 0 0 0 0 0 0 -4.6063 9.3581 4.6109 C 0 0 0 0 0 0 -5.0737 10.0940 5.7264 C 0 0 0 0 0 0 -4.9215 9.5791 7.0287 C 0 0 0 0 0 0 -4.3115 8.3270 7.2265 C 0 0 0 0 0 0 -3.8556 7.5859 6.1212 C 0 0 0 0 0 0 -4.0065 8.0973 4.8175 C 0 0 0 0 0 0 -4.1674 7.8335 8.4783 F 0 0 0 0 0 0 -4.2355 10.7723 -1.2872 S 0 0 0 0 0 0 -2.7960 9.8491 -1.5553 C 0 0 0 0 0 0 -2.3868 9.6183 -2.6923 O 0 0 0 0 0 0 -3.1585 2.2495 -0.4724 H 0 0 0 0 0 0 -2.2199 1.5553 -1.8005 H 0 0 0 0 0 0 -2.1453 0.8347 -0.1869 H 0 0 0 0 0 0 0.2991 1.0639 0.1117 H 0 0 0 0 0 0 2.2053 2.5591 0.6436 H 0 0 0 0 0 0 1.9647 5.0095 0.4482 H 0 0 0 0 0 0 -2.1318 4.4794 -0.8531 H 0 0 0 0 0 0 0.7208 6.8272 -0.3478 H 0 0 0 0 0 0 -0.2911 8.9745 0.3605 H 0 0 0 0 0 0 -0.3906 8.8219 -1.3731 H 0 0 0 0 0 0 -5.7285 11.6823 0.9867 H 0 0 0 0 0 0 -4.6805 9.0825 2.5716 H 0 0 0 0 0 0 -5.5547 11.0532 5.6026 H 0 0 0 0 0 0 -5.2737 10.1435 7.8791 H 0 0 0 0 0 0 -3.3882 6.6252 6.2776 H 0 0 0 0 0 0 -3.6435 7.5181 3.9802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC04465156 > -45.0227 > 5.14824e-05 > 1 > ZINC04465156-5507 $$$$ ZINC04465158 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.6710 12.0597 1.1221 C 0 0 0 0 0 0 3.2892 11.5190 0.9975 C 0 0 0 0 0 0 2.2071 12.3016 1.0563 N 0 0 0 0 0 0 1.0308 11.5799 0.9163 N 0 0 0 0 0 0 1.2540 10.2708 0.7543 C 0 0 0 0 0 0 2.9494 9.8096 0.7627 S 0 0 0 0 0 0 0.0022 9.0481 0.5473 S 0 0 0 0 0 0 -1.4761 10.1218 0.5443 C 0 0 0 0 0 0 -2.7964 9.4019 0.3534 C 0 0 0 0 0 0 -2.7198 8.0264 0.3068 N 0 0 0 0 0 0 -1.8184 7.5776 0.3943 H 0 0 0 0 0 0 -3.8452 7.2373 0.1227 C 0 0 0 0 0 0 -3.7502 5.9436 0.0690 N 0 0 0 0 0 0 -2.4883 5.3515 0.1909 C 0 0 0 0 0 0 -2.0702 4.8418 1.4377 C 0 0 0 0 0 0 -0.7855 4.2842 1.5826 C 0 0 0 0 0 0 0.0892 4.2256 0.4789 C 0 0 0 0 0 0 1.3804 3.6770 0.6211 C 0 0 0 0 0 0 2.2490 3.6192 -0.4864 C 0 0 0 0 0 0 1.8290 4.1074 -1.7390 C 0 0 0 0 0 0 0.5398 4.6552 -1.8870 C 0 0 0 0 0 0 -0.3328 4.7174 -0.7810 C 0 0 0 0 0 0 -1.6221 5.2695 -0.9221 C 0 0 0 0 0 0 -5.0736 7.9155 0.0005 N 0 0 0 0 0 0 -5.0516 9.2150 0.0618 C 0 0 0 0 0 0 -3.9244 10.0334 0.2383 N 0 0 0 0 0 0 -6.2490 9.8547 -0.0582 N 0 0 0 0 0 0 5.4037 11.2567 1.0440 H 0 0 0 0 0 0 4.8587 12.7855 0.3309 H 0 0 0 0 0 0 4.7912 12.5531 2.0866 H 0 0 0 0 0 0 -1.3710 10.8638 -0.2485 H 0 0 0 0 0 0 -1.5164 10.6725 1.4852 H 0 0 0 0 0 0 -2.7338 4.8835 2.2901 H 0 0 0 0 0 0 -0.4767 3.9023 2.5447 H 0 0 0 0 0 0 1.7094 3.2971 1.5773 H 0 0 0 0 0 0 3.2371 3.1968 -0.3753 H 0 0 0 0 0 0 2.4951 4.0594 -2.5884 H 0 0 0 0 0 0 0.2251 5.0250 -2.8521 H 0 0 0 0 0 0 -1.9472 5.6402 -1.8841 H 0 0 0 0 0 0 -7.1129 9.3561 -0.1876 H 0 0 0 0 0 0 -6.3315 10.8563 -0.0229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04465158 > -83.9074 > 0.000114014 > 1 > ZINC04465158-5508 $$$$ ZINC04465167 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6106 -1.5926 0.9430 C 0 0 0 0 0 0 -2.4998 -2.6855 1.9938 C 0 0 0 0 0 0 -3.6785 -3.2320 2.5445 C 0 0 0 0 0 0 -3.6064 -4.2397 3.5239 C 0 0 0 0 0 0 -2.3531 -4.7097 3.9554 C 0 0 0 0 0 0 -1.1724 -4.1713 3.4107 C 0 0 0 0 0 0 -1.2350 -3.1495 2.4333 C 0 0 0 0 0 0 -0.0745 -2.5933 1.8325 N 0 0 0 0 0 0 1.1658 -2.4591 2.3387 C 0 0 0 0 0 0 1.5195 -2.8863 3.4355 O 0 0 0 0 0 0 2.1901 -1.7390 1.4580 C 0 0 0 0 0 0 1.7414 -0.3440 1.1187 C 0 0 0 0 0 0 1.0640 -0.0293 0.0757 N 0 0 0 0 0 0 0.8000 1.2697 0.0564 N 0 0 0 0 0 0 0.2870 1.6745 -0.7188 H 0 0 0 0 0 0 1.2509 2.0825 1.0925 C 0 0 0 0 0 0 1.0937 3.3622 1.2530 N 0 0 0 0 0 0 0.3909 4.1262 0.3346 C 0 0 0 0 0 0 -0.2039 3.7406 -0.6765 O 0 0 0 0 0 0 0.4682 5.4158 0.6911 N 0 0 0 0 0 0 -0.0832 6.5575 0.0520 C 0 0 0 0 0 0 -1.2649 6.5191 -0.7239 C 0 0 0 0 0 0 -1.7706 7.6952 -1.3112 C 0 0 0 0 0 0 -1.1089 8.9337 -1.1252 C 0 0 0 0 0 0 0.0578 8.9662 -0.3377 C 0 0 0 0 0 0 0.5647 7.7925 0.2512 C 0 0 0 0 0 0 -1.5325 10.1294 -1.6621 O 0 0 0 0 0 0 -2.7046 10.1258 -2.4635 C 0 0 0 0 0 0 2.1363 0.9884 2.2199 S 0 0 0 0 0 0 -2.2090 -1.9370 -0.0102 H 0 0 0 0 0 0 -3.6483 -1.2991 0.7828 H 0 0 0 0 0 0 -2.0595 -0.7043 1.2547 H 0 0 0 0 0 0 -4.6473 -2.8805 2.2207 H 0 0 0 0 0 0 -4.5122 -4.6534 3.9431 H 0 0 0 0 0 0 -2.2938 -5.4862 4.7041 H 0 0 0 0 0 0 -0.2249 -4.5614 3.7520 H 0 0 0 0 0 0 -0.2301 -2.1286 0.9516 H 0 0 0 0 0 0 2.3498 -2.3195 0.5493 H 0 0 0 0 0 0 3.1485 -1.7052 1.9772 H 0 0 0 0 0 0 1.0579 5.5933 1.4896 H 0 0 0 0 0 0 -1.8082 5.5985 -0.8702 H 0 0 0 0 0 0 -2.6733 7.6191 -1.8967 H 0 0 0 0 0 0 0.5686 9.9052 -0.1838 H 0 0 0 0 0 0 1.4615 7.8496 0.8504 H 0 0 0 0 0 0 -2.5853 9.4895 -3.3415 H 0 0 0 0 0 0 -3.5755 9.7983 -1.8942 H 0 0 0 0 0 0 -2.9029 11.1382 -2.8151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04465167 > 1.93949 > 7.94754e-05 > 1 > ZINC04465167-5509 $$$$ ZINC04465236 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.7355 9.7364 2.9675 C 0 0 0 0 0 0 -8.6987 8.7110 2.5297 C 0 0 0 0 0 0 -9.0735 7.6042 2.1537 O 0 0 0 0 0 0 -7.4183 9.1179 2.5781 N 0 0 0 0 0 0 -6.2315 8.4078 2.2453 C 0 0 0 0 0 0 -6.1605 6.9996 2.1295 C 0 0 0 0 0 0 -4.9404 6.3716 1.8126 C 0 0 0 0 0 0 -3.7647 7.1288 1.6105 C 0 0 0 0 0 0 -3.8384 8.5333 1.7385 C 0 0 0 0 0 0 -5.0569 9.1652 2.0553 C 0 0 0 0 0 0 -2.4882 6.4730 1.2829 C 0 0 0 0 0 0 -1.2299 7.0311 1.2419 C 0 0 0 0 0 0 0.0108 5.8887 0.8006 S 0 0 0 0 0 0 -1.2389 4.6574 0.6823 C 0 0 0 0 0 0 -2.4621 5.1080 0.9574 N 0 0 0 0 0 0 -1.0910 3.2983 0.3370 N 0 0 0 0 0 0 0.0353 2.6448 0.0197 C 0 0 0 0 0 0 1.1512 3.1580 0.0273 O 0 0 0 0 0 0 -0.2495 1.2495 -0.2799 C 0 0 0 0 0 0 0.4970 0.4501 -1.0756 C 0 0 0 0 0 0 1.6765 0.7518 -1.9114 C 0 0 0 0 0 0 1.8071 1.9516 -2.6484 C 0 0 0 0 0 0 2.9550 2.1934 -3.4286 C 0 0 0 0 0 0 3.9847 1.2350 -3.4824 C 0 0 0 0 0 0 3.8636 0.0369 -2.7557 C 0 0 0 0 0 0 2.7157 -0.2014 -1.9764 C 0 0 0 0 0 0 4.8506 -0.8882 -2.8072 F 0 0 0 0 0 0 -9.7103 10.6096 2.3158 H 0 0 0 0 0 0 -10.7366 9.3066 2.9192 H 0 0 0 0 0 0 -9.5528 10.0538 3.9940 H 0 0 0 0 0 0 -7.2860 10.0774 2.8521 H 0 0 0 0 0 0 -7.0267 6.3743 2.2858 H 0 0 0 0 0 0 -4.9152 5.2951 1.7293 H 0 0 0 0 0 0 -2.9601 9.1419 1.5889 H 0 0 0 0 0 0 -5.0788 10.2415 2.1429 H 0 0 0 0 0 0 -0.9488 8.0507 1.4493 H 0 0 0 0 0 0 -1.9490 2.7756 0.3100 H 0 0 0 0 0 0 -1.1068 0.7943 0.1940 H 0 0 0 0 0 0 0.1661 -0.5756 -1.1506 H 0 0 0 0 0 0 1.0272 2.6981 -2.6223 H 0 0 0 0 0 0 3.0458 3.1162 -3.9824 H 0 0 0 0 0 0 4.8680 1.4150 -4.0769 H 0 0 0 0 0 0 2.6437 -1.1246 -1.4211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC04465236 > -14.8542 > 8.98953e-05 > 1 > ZINC04465236-5510 $$$$ ZINC04465311 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.2838 1.6982 -0.8824 C 0 0 0 0 0 0 -9.7392 0.5800 -1.7558 C 0 0 0 0 0 0 -10.9488 0.2183 -2.2775 C 0 0 0 0 0 0 -10.7188 -0.9631 -3.0371 C 0 0 0 0 0 0 -9.3850 -1.2459 -2.9295 C 0 0 0 0 0 0 -8.7789 -0.3009 -2.1465 O 0 0 0 0 0 0 -8.6154 -2.3373 -3.5049 C 0 0 0 0 0 0 -7.3560 -2.5843 -3.3679 N 0 0 0 0 0 0 -6.5924 -1.7741 -2.5954 N 0 0 0 0 0 0 -5.2752 -1.9121 -2.3960 C 0 0 0 0 0 0 -4.6024 -2.8400 -2.8404 O 0 0 0 0 0 0 -4.6585 -0.8744 -1.5035 C 0 0 0 0 0 0 -5.1113 0.4683 -1.5149 C 0 0 0 0 0 0 -4.5062 1.4341 -0.6847 C 0 0 0 0 0 0 -3.4358 1.0684 0.1549 C 0 0 0 0 0 0 -2.9745 -0.2616 0.1568 C 0 0 0 0 0 0 -3.5784 -1.2308 -0.6662 C 0 0 0 0 0 0 -1.5915 -0.7057 1.2068 S 0 0 0 0 0 0 -1.4575 -2.1673 1.2805 O 0 0 0 0 0 0 -1.6186 0.1267 2.4177 O 0 0 0 0 0 0 -0.2177 -0.1421 0.3302 N 0 0 0 0 0 0 0.1266 -0.3478 -0.9549 C 0 0 0 0 0 0 0.9332 0.6124 -1.6026 C 0 0 0 0 0 0 1.3112 0.4359 -2.9480 C 0 0 0 0 0 0 0.8904 -0.7072 -3.6540 C 0 0 0 0 0 0 0.0971 -1.6760 -3.0118 C 0 0 0 0 0 0 -0.2811 -1.4989 -1.6668 C 0 0 0 0 0 0 -0.4059 -3.0822 -3.8737 Cl 0 0 0 0 0 0 -8.7526 1.3167 -0.0101 H 0 0 0 0 0 0 -8.6116 2.3633 -1.4247 H 0 0 0 0 0 0 -10.1303 2.2876 -0.5298 H 0 0 0 0 0 0 -11.8850 0.7379 -2.1305 H 0 0 0 0 0 0 -11.4437 -1.5383 -3.5948 H 0 0 0 0 0 0 -9.1934 -3.0211 -4.1272 H 0 0 0 0 0 0 -7.0886 -1.0127 -2.1520 H 0 0 0 0 0 0 -5.9173 0.7718 -2.1686 H 0 0 0 0 0 0 -4.8567 2.4563 -0.6971 H 0 0 0 0 0 0 -2.9603 1.7976 0.7949 H 0 0 0 0 0 0 -3.2102 -2.2478 -0.6540 H 0 0 0 0 0 0 0.2757 0.5847 0.8212 H 0 0 0 0 0 0 1.2653 1.4966 -1.0773 H 0 0 0 0 0 0 1.9251 1.1766 -3.4393 H 0 0 0 0 0 0 1.1787 -0.8475 -4.6857 H 0 0 0 0 0 0 -0.8740 -2.2671 -1.1937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC04465311 > 1.71593 > 0.000143194 > 1 > ZINC04465311-5511 $$$$ ZINC04465434 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3018 2.5298 -1.8080 C 0 0 0 0 0 0 0.0525 1.9050 -0.4461 C 0 0 0 0 0 0 -0.1164 0.4103 -0.4774 C 0 0 0 0 0 0 -1.2705 -0.3281 -0.7971 C 0 0 0 0 0 0 -1.1951 -1.7372 -0.7448 C 0 0 0 0 0 0 0.0129 -2.3763 -0.3771 C 0 0 0 0 0 0 1.1598 -1.6158 -0.0560 C 0 0 0 0 0 0 1.0714 -0.2104 -0.1149 C 0 0 0 0 0 0 2.0146 0.7107 0.1537 N 0 0 0 0 0 0 1.5518 2.0054 -0.1385 C 0 0 0 0 0 0 2.2152 3.1847 -0.2041 C 0 0 0 0 0 0 3.6424 3.3418 -0.0833 C 0 0 0 0 0 0 4.2094 4.4887 0.0217 N 0 0 0 0 0 0 5.5682 4.4907 0.1069 N 0 0 0 0 0 0 6.3535 5.5853 0.2402 C 0 0 0 0 0 0 8.0043 5.4156 0.2984 S 0 0 0 0 0 0 5.6231 6.7308 0.2804 N 0 0 0 0 0 0 6.0636 8.0782 0.3817 C 0 0 0 0 0 0 7.0321 8.5094 1.3139 C 0 0 0 0 0 0 7.3595 9.8749 1.3642 C 0 0 0 0 0 0 6.7030 10.7575 0.4908 C 0 0 0 0 0 0 5.7612 10.3608 -0.3859 N 0 0 0 0 0 0 5.4540 9.0510 -0.4332 C 0 0 0 0 0 0 3.1868 0.3602 0.9501 C 0 0 0 0 0 0 -0.7817 2.5176 0.6902 C 0 0 0 0 0 0 -1.3421 2.3401 -2.0722 H 0 0 0 0 0 0 -0.1602 3.6101 -1.8071 H 0 0 0 0 0 0 0.3203 2.1145 -2.6016 H 0 0 0 0 0 0 -2.1879 0.1705 -1.0722 H 0 0 0 0 0 0 -2.0656 -2.3301 -0.9864 H 0 0 0 0 0 0 0.0591 -3.4548 -0.3420 H 0 0 0 0 0 0 2.0792 -2.1103 0.2175 H 0 0 0 0 0 0 1.6545 4.0781 -0.4349 H 0 0 0 0 0 0 4.2198 2.4197 -0.1201 H 0 0 0 0 0 0 6.0290 3.5923 0.0579 H 0 0 0 0 0 0 4.6385 6.5950 0.0960 H 0 0 0 0 0 0 7.5105 7.8171 1.9905 H 0 0 0 0 0 0 8.1007 10.2390 2.0596 H 0 0 0 0 0 0 6.9321 11.8129 0.5045 H 0 0 0 0 0 0 4.6907 8.7707 -1.1445 H 0 0 0 0 0 0 3.0015 -0.5197 1.5666 H 0 0 0 0 0 0 4.0397 0.1471 0.3056 H 0 0 0 0 0 0 3.4488 1.1640 1.6379 H 0 0 0 0 0 0 -0.5111 2.0828 1.6532 H 0 0 0 0 0 0 -0.6260 3.5942 0.7599 H 0 0 0 0 0 0 -1.8471 2.3454 0.5378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC04465434 > -20.9612 > 5.77662e-05 > 1 > ZINC04465434-5512 $$$$ ZINC04465517 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.8790 -2.8021 -4.4050 C 0 0 0 0 0 0 5.9451 -2.2988 -2.9531 C 0 0 2 0 0 0 6.2679 -1.2558 -2.9818 H 0 0 0 0 0 0 6.9545 -3.0965 -2.0928 C 0 0 0 0 0 0 7.3825 -4.1789 -2.4902 O 0 0 0 0 0 0 7.3072 -2.5220 -0.9295 N 0 0 0 0 0 0 8.1589 -2.9804 0.1093 C 0 0 0 0 0 0 9.0497 -4.0719 -0.0146 C 0 0 0 0 0 0 9.8635 -4.4531 1.0697 C 0 0 0 0 0 0 9.8016 -3.7515 2.2971 C 0 0 0 0 0 0 8.9259 -2.6518 2.4100 C 0 0 0 0 0 0 8.1112 -2.2719 1.3271 C 0 0 0 0 0 0 10.6076 -4.0629 3.4265 N 0 0 0 0 0 0 11.2554 -5.2036 3.7196 C 0 0 0 0 0 0 11.2339 -6.2215 3.0343 O 0 0 0 0 0 0 12.0472 -5.2002 5.0201 C 0 0 0 0 0 0 4.6247 -2.3857 -2.4057 O 0 0 0 0 0 0 4.2713 -1.7070 -1.2964 C 0 0 0 0 0 0 5.0087 -0.9038 -0.7206 O 0 0 0 0 0 0 2.8914 -2.0265 -0.8950 C 0 0 0 0 0 0 2.3729 -1.8386 0.3386 C 0 0 0 0 0 0 3.0484 -1.4047 1.5779 C 0 0 0 0 0 0 4.2503 -2.0207 1.9983 C 0 0 0 0 0 0 4.8872 -1.6194 3.1881 C 0 0 0 0 0 0 4.3265 -0.5956 3.9738 C 0 0 0 0 0 0 3.1270 0.0197 3.5683 C 0 0 0 0 0 0 2.4864 -0.3824 2.3795 C 0 0 0 0 0 0 1.0127 0.3975 1.9225 Cl 0 0 0 0 0 0 6.8622 -2.7731 -4.8759 H 0 0 0 0 0 0 5.5213 -3.8316 -4.4502 H 0 0 0 0 0 0 5.2056 -2.1880 -5.0023 H 0 0 0 0 0 0 6.7888 -1.6730 -0.7304 H 0 0 0 0 0 0 9.1358 -4.6335 -0.9323 H 0 0 0 0 0 0 10.5364 -5.2858 0.9292 H 0 0 0 0 0 0 8.8656 -2.0904 3.3305 H 0 0 0 0 0 0 7.4441 -1.4290 1.4413 H 0 0 0 0 0 0 10.6704 -3.3431 4.1273 H 0 0 0 0 0 0 12.7979 -4.4102 5.0112 H 0 0 0 0 0 0 11.3844 -5.0513 5.8723 H 0 0 0 0 0 0 12.5605 -6.1533 5.1527 H 0 0 0 0 0 0 2.2492 -2.4246 -1.6668 H 0 0 0 0 0 0 1.3267 -2.0767 0.4648 H 0 0 0 0 0 0 4.6880 -2.8139 1.4094 H 0 0 0 0 0 0 5.8031 -2.1021 3.4978 H 0 0 0 0 0 0 4.8113 -0.2849 4.8879 H 0 0 0 0 0 0 2.6918 0.8034 4.1706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04465517 > 2_R_17_4_1_3 > -9.27566 > 0.000118756 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC04465517-5513 $$$$ ZINC04465524 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5894 1.2189 -5.7541 C 0 0 0 0 0 0 -1.1349 0.8104 -5.9190 C 0 0 0 0 0 0 -0.6934 0.3807 -7.1875 C 0 0 0 0 0 0 0.6504 0.0194 -7.3903 C 0 0 0 0 0 0 1.5655 0.0880 -6.3251 C 0 0 0 0 0 0 1.1410 0.5101 -5.0486 C 0 0 0 0 0 0 -0.2162 0.8580 -4.8374 C 0 0 0 0 0 0 -0.6046 1.3159 -3.5542 N 0 0 0 0 0 0 -1.4062 0.6625 -2.6991 C 0 0 0 0 0 0 -2.0075 -0.3718 -2.9781 O 0 0 0 0 0 0 -1.5613 1.2722 -1.3096 C 0 0 0 0 0 0 -1.2442 0.2515 -0.1966 C 0 0 2 0 0 0 -1.6439 -0.7342 -0.4404 H 0 0 0 0 0 0 -1.8468 0.6509 1.1437 C 0 0 0 0 0 0 -3.0354 0.9266 1.2762 O 0 0 0 0 0 0 -0.9718 0.6840 2.1492 N 0 0 0 0 0 0 0.3654 0.4214 1.8884 C 0 0 0 0 0 0 1.2887 0.4416 2.7963 N 0 0 0 0 0 0 0.9286 0.7212 4.1165 C 0 0 0 0 0 0 1.0807 2.0261 4.6271 C 0 0 0 0 0 0 0.7180 2.3183 5.9562 C 0 0 0 0 0 0 0.2041 1.3020 6.7995 C 0 0 0 0 0 0 0.0698 -0.0026 6.2854 C 0 0 0 0 0 0 0.4330 -0.2968 4.9577 C 0 0 0 0 0 0 -0.1775 1.4980 8.1083 O 0 0 0 0 0 0 -0.0338 2.7982 8.6608 C 0 0 0 0 0 0 0.5244 0.0926 0.1176 S 0 0 0 0 0 0 2.1486 0.5625 -3.9123 C 0 0 0 0 0 0 -2.6782 2.1196 -5.1472 H 0 0 0 0 0 0 -3.0547 1.4229 -6.7183 H 0 0 0 0 0 0 -3.1515 0.4189 -5.2718 H 0 0 0 0 0 0 -1.3855 0.3287 -8.0153 H 0 0 0 0 0 0 0.9795 -0.3091 -8.3655 H 0 0 0 0 0 0 2.5953 -0.1909 -6.4948 H 0 0 0 0 0 0 -0.0933 2.1049 -3.1953 H 0 0 0 0 0 0 -2.5978 1.6046 -1.2329 H 0 0 0 0 0 0 -0.9445 2.1643 -1.1989 H 0 0 0 0 0 0 -1.2743 0.9197 3.0812 H 0 0 0 0 0 0 1.4777 2.8104 3.9989 H 0 0 0 0 0 0 0.8475 3.3307 6.3056 H 0 0 0 0 0 0 -0.3121 -0.7874 6.9219 H 0 0 0 0 0 0 0.3299 -1.3074 4.5894 H 0 0 0 0 0 0 1.0083 3.1205 8.6556 H 0 0 0 0 0 0 -0.6418 3.5284 8.1251 H 0 0 0 0 0 0 -0.3698 2.7873 9.6976 H 0 0 0 0 0 0 1.8148 -0.0593 -3.0807 H 0 0 0 0 0 0 3.1256 0.1967 -4.2289 H 0 0 0 0 0 0 2.2714 1.5850 -3.5561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04465524 > 12_R_27_14_11_13 > -24.7969 > 0.000108621 > 1 > 12_R_27_14_11_13 > 12_R_27_14_11_13 > ZINC04465524-5514 $$$$ ZINC04465535 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.3332 2.8069 -0.2551 C 0 0 0 0 0 0 2.2677 1.7305 -0.2353 C 0 0 0 0 0 0 2.3942 0.5943 -1.0586 C 0 0 0 0 0 0 1.4078 -0.4104 -1.0395 C 0 0 0 0 0 0 0.2836 -0.2936 -0.1866 C 0 0 0 0 0 0 0.1598 0.8524 0.6281 C 0 0 0 0 0 0 1.1468 1.8565 0.6085 C 0 0 0 0 0 0 -0.7645 -1.2527 -0.1227 N 0 0 0 0 0 0 -0.7658 -2.5411 -0.5092 C 0 0 0 0 0 0 0.1977 -3.1237 -0.9998 O 0 0 0 0 0 0 -2.0735 -3.3020 -0.2966 C 0 0 0 0 0 0 -1.8538 -4.7216 0.2741 C 0 0 2 0 0 0 -0.9603 -5.1876 -0.1437 H 0 0 0 0 0 0 -3.0136 -5.6575 -0.0398 C 0 0 0 0 0 0 -3.4400 -5.8202 -1.1793 O 0 0 0 0 0 0 -3.5265 -6.2712 1.0268 N 0 0 0 0 0 0 -3.0201 -5.9740 2.2839 C 0 0 0 0 0 0 -3.4603 -6.5101 3.3778 N 0 0 0 0 0 0 -4.4822 -7.4608 3.3039 C 0 0 0 0 0 0 -5.8055 -7.0901 3.6202 C 0 0 0 0 0 0 -6.8447 -8.0370 3.5459 C 0 0 0 0 0 0 -6.5713 -9.3633 3.1623 C 0 0 0 0 0 0 -5.2358 -9.7524 2.8802 C 0 0 0 0 0 0 -4.2022 -8.7986 2.9463 C 0 0 0 0 0 0 -4.9264 -11.0472 2.5311 O 0 0 0 0 0 0 -5.9431 -11.9956 2.8352 C 0 0 0 0 0 0 -7.3039 -11.4547 2.3691 C 0 0 0 0 0 0 -7.6112 -10.2609 3.0808 O 0 0 0 0 0 0 -1.7185 -4.7371 2.0717 S 0 0 0 0 0 0 4.1127 2.5773 0.4718 H 0 0 0 0 0 0 3.7936 2.8802 -1.2408 H 0 0 0 0 0 0 2.9095 3.7810 -0.0094 H 0 0 0 0 0 0 3.2478 0.4856 -1.7120 H 0 0 0 0 0 0 1.5342 -1.2587 -1.6952 H 0 0 0 0 0 0 -0.6902 0.9713 1.2836 H 0 0 0 0 0 0 1.0395 2.7229 1.2450 H 0 0 0 0 0 0 -1.6100 -0.9319 0.3193 H 0 0 0 0 0 0 -2.7534 -2.7396 0.3435 H 0 0 0 0 0 0 -2.5528 -3.3590 -1.2752 H 0 0 0 0 0 0 -4.2865 -6.9243 0.9218 H 0 0 0 0 0 0 -6.0290 -6.0757 3.9180 H 0 0 0 0 0 0 -7.8581 -7.7460 3.7790 H 0 0 0 0 0 0 -3.1890 -9.1041 2.7291 H 0 0 0 0 0 0 -5.9525 -12.1986 3.9071 H 0 0 0 0 0 0 -5.7134 -12.9339 2.3302 H 0 0 0 0 0 0 -8.0885 -12.1882 2.5549 H 0 0 0 0 0 0 -7.2951 -11.2549 1.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04465535 > 12_R_29_14_11_13 > -13.2497 > 6.03562e-05 > 1 > 12_R_29_14_11_13 > 12_R_29_14_11_13 > ZINC04465535-5515 $$$$ ZINC04465543 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.8980 9.4835 5.5111 C 0 0 0 0 0 0 -6.4810 8.6177 4.3815 C 0 0 2 0 0 0 -7.4432 8.2326 4.7257 H 0 0 0 0 0 0 -5.5722 7.4151 4.0249 C 0 0 0 0 0 0 -4.4018 7.3925 4.4042 O 0 0 0 0 0 0 -6.1542 6.4295 3.3189 N 0 0 0 0 0 0 -5.6010 5.2473 2.7613 C 0 0 0 0 0 0 -6.5071 4.2625 2.3189 C 0 0 0 0 0 0 -6.0441 3.0828 1.7071 C 0 0 0 0 0 0 -4.6598 2.8774 1.5040 C 0 0 0 0 0 0 -3.7530 3.8584 1.9571 C 0 0 0 0 0 0 -4.2150 5.0355 2.5767 C 0 0 0 0 0 0 -4.1127 1.7199 0.8847 N 0 0 0 0 0 0 -4.7134 0.7953 0.1149 C 0 0 0 0 0 0 -5.9018 0.7931 -0.1946 O 0 0 0 0 0 0 -3.8119 -0.3163 -0.4042 C 0 0 0 0 0 0 -6.6715 9.4643 3.2420 O 0 0 0 0 0 0 -7.4556 9.0879 2.2137 C 0 0 0 0 0 0 -8.1942 8.1015 2.2403 O 0 0 0 0 0 0 -7.3292 10.0110 1.0754 C 0 0 0 0 0 0 -7.4322 9.6528 -0.2240 C 0 0 0 0 0 0 -7.5483 8.3029 -0.8081 C 0 0 0 0 0 0 -6.7756 7.2187 -0.3372 C 0 0 0 0 0 0 -6.9118 5.9373 -0.9017 C 0 0 0 0 0 0 -7.8231 5.7113 -1.9620 C 0 0 0 0 0 0 -8.5792 6.8001 -2.4409 C 0 0 0 0 0 0 -8.4466 8.0821 -1.8712 C 0 0 0 0 0 0 -8.0243 4.4918 -2.5743 O 0 0 0 0 0 0 -7.5179 3.3506 -2.0314 C 0 0 0 0 0 0 -6.1609 3.3525 -2.0464 F 0 0 0 0 0 0 -7.9611 3.1751 -0.7619 F 0 0 0 0 0 0 -6.5814 10.2887 5.7795 H 0 0 0 0 0 0 -5.7153 8.8891 6.4070 H 0 0 0 0 0 0 -4.9503 9.9345 5.2144 H 0 0 0 0 0 0 -7.1294 6.6003 3.0997 H 0 0 0 0 0 0 -7.5721 4.4015 2.4372 H 0 0 0 0 0 0 -6.7756 2.3530 1.3947 H 0 0 0 0 0 0 -2.6896 3.7280 1.8217 H 0 0 0 0 0 0 -3.4863 5.7698 2.8850 H 0 0 0 0 0 0 -3.1192 1.6018 0.9952 H 0 0 0 0 0 0 -3.3451 -0.8507 0.4230 H 0 0 0 0 0 0 -4.3917 -1.0331 -0.9866 H 0 0 0 0 0 0 -3.0331 0.0922 -1.0481 H 0 0 0 0 0 0 -7.1584 11.0494 1.3172 H 0 0 0 0 0 0 -7.3706 10.4490 -0.9512 H 0 0 0 0 0 0 -6.0631 7.3586 0.4619 H 0 0 0 0 0 0 -6.3025 5.1419 -0.4999 H 0 0 0 0 0 0 -9.2758 6.6453 -3.2513 H 0 0 0 0 0 0 -9.0470 8.8954 -2.2515 H 0 0 0 0 0 0 -7.8549 2.4998 -2.6215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 50 1 0 0 0 M END > ZINC04465543 > 2_R_17_4_1_3 > -18.5913 > 9.35677e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC04465543-5516 $$$$ ZINC04465614 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 12.5805 -3.0078 3.6156 C 0 0 0 0 0 0 11.3429 -2.1278 3.7990 C 0 0 0 0 0 0 10.8322 -1.8027 2.5146 O 0 0 0 0 0 0 9.7140 -1.0015 2.4377 C 0 0 0 0 0 0 9.2430 -0.6867 1.1490 C 0 0 0 0 0 0 8.1072 0.1255 0.9699 C 0 0 0 0 0 0 7.4200 0.6479 2.0907 C 0 0 0 0 0 0 7.8822 0.3247 3.3835 C 0 0 0 0 0 0 9.0191 -0.4877 3.5594 C 0 0 0 0 0 0 6.2546 1.4578 1.9987 N 0 0 0 0 0 0 5.7858 2.1608 0.9522 C 0 0 0 0 0 0 6.3434 2.2435 -0.1390 O 0 0 0 0 0 0 4.4809 2.9193 1.1847 C 0 0 0 0 0 0 3.4674 2.7185 0.0363 C 0 0 2 0 0 0 3.9658 2.6762 -0.9332 H 0 0 0 0 0 0 2.4534 3.8534 -0.0453 C 0 0 0 0 0 0 2.7894 5.0328 -0.1083 O 0 0 0 0 0 0 1.1803 3.4572 -0.0320 N 0 0 0 0 0 0 0.9013 2.1156 0.1071 C 0 0 0 0 0 0 -0.3300 1.7343 0.1330 N 0 0 0 0 0 0 -0.4183 0.3233 0.2952 N 0 0 0 0 0 0 -1.5868 -0.1863 0.2450 C 0 0 0 0 0 0 -2.9018 0.4500 0.1467 C 0 0 0 0 0 0 -3.9733 0.0025 -0.5847 C 0 0 0 0 0 0 -5.1367 0.8160 -0.4391 C 0 0 0 0 0 0 -4.9461 1.8669 0.4192 C 0 0 0 0 0 0 -3.3296 1.8746 1.0717 S 0 0 0 0 0 0 2.4800 1.2252 0.2363 S 0 0 0 0 0 0 13.0102 -3.2846 4.5782 H 0 0 0 0 0 0 12.3303 -3.9253 3.0826 H 0 0 0 0 0 0 13.3474 -2.4865 3.0424 H 0 0 0 0 0 0 11.6149 -1.2210 4.3417 H 0 0 0 0 0 0 10.5936 -2.6656 4.3819 H 0 0 0 0 0 0 9.7600 -1.0761 0.2843 H 0 0 0 0 0 0 7.7804 0.3257 -0.0393 H 0 0 0 0 0 0 7.3730 0.7022 4.2578 H 0 0 0 0 0 0 9.3380 -0.7027 4.5673 H 0 0 0 0 0 0 5.7230 1.5438 2.8493 H 0 0 0 0 0 0 4.7520 3.9728 1.2691 H 0 0 0 0 0 0 4.0302 2.6425 2.1380 H 0 0 0 0 0 0 0.4340 4.1287 -0.0962 H 0 0 0 0 0 0 -1.6444 -1.2775 0.2705 H 0 0 0 0 0 0 -3.9599 -0.8714 -1.2198 H 0 0 0 0 0 0 -6.0593 0.6013 -0.9597 H 0 0 0 0 0 0 -5.6493 2.6330 0.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC04465614 > 14_R_28_16_13_15 > -18.4169 > 0.000128685 > 1 > 14_R_28_16_13_15 > 14_R_28_16_13_15 > ZINC04465614-5517 $$$$ ZINC04465634 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.2973 1.4997 2.4569 C 0 0 0 0 0 0 -6.5953 1.0837 2.8122 C 0 0 0 0 0 0 -6.9650 -0.2669 2.6769 C 0 0 0 0 0 0 -6.0342 -1.2022 2.1895 C 0 0 0 0 0 0 -4.7356 -0.7890 1.8332 C 0 0 0 0 0 0 -4.3594 0.5714 1.9547 C 0 0 0 0 0 0 -3.0640 1.0627 1.6347 N 0 0 0 0 0 0 -2.1257 0.5234 0.8359 C 0 0 0 0 0 0 -2.2589 -0.5321 0.2223 O 0 0 0 0 0 0 -0.8252 1.3134 0.6995 C 0 0 0 0 0 0 -0.3098 1.3717 -0.7566 C 0 0 2 0 0 0 -0.4849 0.4316 -1.2816 H 0 0 0 0 0 0 1.1889 1.6323 -0.8300 C 0 0 0 0 0 0 2.0064 0.9552 -0.2137 O 0 0 0 0 0 0 1.5289 2.6598 -1.6084 N 0 0 0 0 0 0 0.5285 3.4080 -2.2122 C 0 0 0 0 0 0 0.7598 4.4289 -2.9750 N 0 0 0 0 0 0 2.0832 4.7943 -3.2367 C 0 0 0 0 0 0 2.6523 5.8914 -2.5577 C 0 0 0 0 0 0 3.9855 6.2676 -2.8091 C 0 0 0 0 0 0 4.7599 5.5568 -3.7451 C 0 0 0 0 0 0 4.1811 4.4760 -4.4601 C 0 0 0 0 0 0 2.8505 4.0980 -4.1972 C 0 0 0 0 0 0 4.8982 3.7770 -5.4042 O 0 0 0 0 0 0 6.0763 4.4374 -5.8532 C 0 0 0 0 0 0 6.8561 4.9732 -4.6424 C 0 0 0 0 0 0 6.0656 5.9369 -3.9549 O 0 0 0 0 0 0 -1.0600 2.7061 -1.7087 S 0 0 0 0 0 0 -8.5539 -0.7745 3.1137 Cl 0 0 0 0 0 0 -5.0358 2.5418 2.5679 H 0 0 0 0 0 0 -7.3106 1.7995 3.1894 H 0 0 0 0 0 0 -6.3155 -2.2403 2.0908 H 0 0 0 0 0 0 -4.0442 -1.5375 1.4758 H 0 0 0 0 0 0 -2.8384 1.9659 2.0185 H 0 0 0 0 0 0 -0.0968 0.8099 1.3371 H 0 0 0 0 0 0 -0.9361 2.3211 1.1003 H 0 0 0 0 0 0 2.4984 2.9024 -1.7368 H 0 0 0 0 0 0 2.0684 6.4473 -1.8381 H 0 0 0 0 0 0 4.4203 7.1021 -2.2793 H 0 0 0 0 0 0 2.4191 3.2736 -4.7461 H 0 0 0 0 0 0 5.8108 5.2478 -6.5337 H 0 0 0 0 0 0 6.6855 3.7295 -6.4154 H 0 0 0 0 0 0 7.7843 5.4442 -4.9661 H 0 0 0 0 0 0 7.1244 4.1620 -3.9640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04465634 > 11_R_28_13_10_12 > -15.2293 > 0.000102216 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC04465634-5518 $$$$ ZINC04465753 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4339 0.4067 -3.4896 C 0 0 0 0 0 0 -0.4318 1.5388 -2.4715 C 0 0 0 0 0 0 -0.2131 1.2833 -1.2910 O 0 0 0 0 0 0 -0.6569 2.7693 -2.9634 N 0 0 0 0 0 0 -0.7272 4.0099 -2.2725 C 0 0 0 0 0 0 -1.0200 4.1219 -0.8930 C 0 0 0 0 0 0 -1.0978 5.3867 -0.2794 C 0 0 0 0 0 0 -0.8962 6.5645 -1.0365 C 0 0 0 0 0 0 -0.6039 6.4505 -2.4113 C 0 0 0 0 0 0 -0.5299 5.1858 -3.0255 C 0 0 0 0 0 0 -0.9364 7.8723 -0.4832 N 0 0 0 0 0 0 -1.4985 8.3085 0.6586 C 0 0 0 0 0 0 -2.1216 7.5965 1.4422 O 0 0 0 0 0 0 -1.3552 9.8030 0.9638 C 0 0 0 0 0 0 -0.5752 10.4462 -0.0450 O 0 0 0 0 0 0 -0.3360 11.7615 0.0510 C 0 0 0 0 0 0 -0.7758 12.4690 0.9546 O 0 0 0 0 0 0 0.4720 12.2282 -1.0920 C 0 0 0 0 0 0 1.0204 13.4537 -1.2547 C 0 0 0 0 0 0 1.0698 14.6185 -0.3497 C 0 0 0 0 0 0 1.3622 14.4961 1.0279 C 0 0 0 0 0 0 1.4052 15.6343 1.8569 C 0 0 0 0 0 0 1.1628 16.9102 1.3144 C 0 0 0 0 0 0 0.8811 17.0436 -0.0584 C 0 0 0 0 0 0 0.8371 15.9050 -0.8856 C 0 0 0 0 0 0 0.5711 16.0530 -2.2061 F 0 0 0 0 0 0 -0.2775 -0.5505 -2.9909 H 0 0 0 0 0 0 -1.3884 0.3629 -4.0138 H 0 0 0 0 0 0 0.3656 0.5440 -4.2174 H 0 0 0 0 0 0 -0.7427 2.8225 -3.9649 H 0 0 0 0 0 0 -1.1949 3.2489 -0.2817 H 0 0 0 0 0 0 -1.3087 5.4241 0.7789 H 0 0 0 0 0 0 -0.4410 7.3333 -3.0118 H 0 0 0 0 0 0 -0.3107 5.1295 -4.0815 H 0 0 0 0 0 0 -0.5214 8.6106 -1.0307 H 0 0 0 0 0 0 -2.3514 10.2460 1.0190 H 0 0 0 0 0 0 -0.8852 9.9174 1.9424 H 0 0 0 0 0 0 0.6147 11.5148 -1.8896 H 0 0 0 0 0 0 1.5417 13.6167 -2.1868 H 0 0 0 0 0 0 1.5567 13.5254 1.4589 H 0 0 0 0 0 0 1.6227 15.5256 2.9099 H 0 0 0 0 0 0 1.1936 17.7843 1.9486 H 0 0 0 0 0 0 0.6967 18.0189 -0.4834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC04465753 > -5.24633 > 0.000148622 > 1 > ZINC04465753-5519 $$$$ ZINC04465865 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5146 -2.9151 1.2586 C 0 0 0 0 0 0 -2.6864 -3.1289 -0.2545 C 0 0 0 0 0 0 -1.3581 -3.2075 -1.0470 C 0 0 1 0 0 0 -1.6040 -3.0137 -2.5401 C 0 0 0 0 0 0 -2.2291 -3.8127 -3.2407 O 0 0 0 0 0 0 -1.0413 -1.8538 -2.9168 N 0 0 0 0 0 0 -0.3737 -1.2829 -1.8993 C 0 0 0 0 0 0 0.2645 -0.2324 -1.9291 O 0 0 0 0 0 0 -0.5305 -2.0393 -0.8099 N 0 0 0 0 0 0 -1.0856 -1.3287 -4.1855 N 0 0 0 0 0 0 -2.1691 -0.7852 -4.6337 C 0 0 0 0 0 0 -3.4027 -0.6151 -3.8466 C 0 0 0 0 0 0 -4.5971 -1.3546 -4.0154 C 0 0 0 0 0 0 -5.5085 -0.9300 -3.0716 C 0 0 0 0 0 0 -4.8927 0.0546 -2.2828 N 0 0 0 0 0 0 -3.5818 0.2516 -2.7984 C 0 0 0 0 0 0 -2.7505 1.2256 -2.1806 C 0 0 0 0 0 0 -3.2169 1.9407 -1.1048 C 0 0 0 0 0 0 -4.5218 1.7163 -0.6147 C 0 0 0 0 0 0 -5.3382 0.7833 -1.2102 C 0 0 0 0 0 0 -6.8792 -1.3737 -2.7981 C 0 0 0 0 0 0 -7.2479 -1.5945 -1.6450 O 0 0 0 0 0 0 -7.8062 -1.5272 -3.9570 C 0 0 0 0 0 0 -7.6566 -0.7572 -5.1357 C 0 0 0 0 0 0 -8.5535 -0.9169 -6.2112 C 0 0 0 0 0 0 -9.6121 -1.8388 -6.1167 C 0 0 0 0 0 0 -9.7771 -2.5992 -4.9445 C 0 0 0 0 0 0 -8.8810 -2.4413 -3.8681 C 0 0 0 0 0 0 -10.4721 -1.9907 -7.1502 F 0 0 0 0 0 0 -4.8029 -2.4460 -5.0334 C 0 0 0 0 0 0 -0.5739 -4.5056 -0.7716 C 0 0 0 0 0 0 -1.9320 -3.7159 1.7137 H 0 0 0 0 0 0 -2.0208 -1.9686 1.4786 H 0 0 0 0 0 0 -3.4858 -2.8961 1.7539 H 0 0 0 0 0 0 -3.3093 -2.3220 -0.6473 H 0 0 0 0 0 0 -3.2593 -4.0422 -0.4242 H 0 0 0 0 0 0 -0.1357 -1.8007 0.0846 H 0 0 0 0 0 0 -2.1829 -0.4375 -5.6669 H 0 0 0 0 0 0 -1.7453 1.3871 -2.5595 H 0 0 0 0 0 0 -2.5734 2.6779 -0.6315 H 0 0 0 0 0 0 -4.8860 2.2828 0.2383 H 0 0 0 0 0 0 -6.3438 0.5880 -0.8533 H 0 0 0 0 0 0 -6.8555 -0.0371 -5.2232 H 0 0 0 0 0 0 -8.4356 -0.3311 -7.1110 H 0 0 0 0 0 0 -10.5943 -3.3020 -4.8741 H 0 0 0 0 0 0 -9.0192 -3.0281 -2.9702 H 0 0 0 0 0 0 -5.5349 -3.1821 -4.7011 H 0 0 0 0 0 0 -5.1458 -2.0421 -5.9858 H 0 0 0 0 0 0 -3.8815 -2.9962 -5.2267 H 0 0 0 0 0 0 -1.1997 -5.3826 -0.9429 H 0 0 0 0 0 0 0.2952 -4.5978 -1.4250 H 0 0 0 0 0 0 -0.2161 -4.5509 0.2566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04465865 > 3_S_9_4_2_31 > 48.358 > 8.61946e-05 > 1 > 3_S_9_4_2_31 > 3_S_9_4_2_31 > ZINC04465865-5520 $$$$ ZINC04466004 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.2540 0.1037 -3.2384 C 0 0 0 0 0 0 6.1969 1.0486 -3.2281 O 0 0 0 0 0 0 6.5601 2.2653 -2.5904 C 0 0 0 0 0 0 5.3644 3.2191 -2.6577 C 0 0 0 0 0 0 4.1774 2.5267 -2.1822 N 0 0 0 0 0 0 3.1584 3.0948 -1.5327 C 0 0 0 0 0 0 3.1015 4.2984 -1.2925 O 0 0 0 0 0 0 2.0256 2.1781 -1.1705 C 0 0 0 0 0 0 2.2555 0.8185 -0.8488 C 0 0 0 0 0 0 1.1783 -0.0202 -0.4996 C 0 0 0 0 0 0 -0.1279 0.5004 -0.4563 C 0 0 0 0 0 0 -0.3654 1.8542 -0.7458 C 0 0 0 0 0 0 0.7103 2.6897 -1.1082 C 0 0 0 0 0 0 -1.6729 2.3864 -0.7075 N 0 0 0 0 0 0 -2.7768 1.8820 -0.1303 C 0 0 0 0 0 0 -3.8193 2.5173 -0.2543 O 0 0 0 0 0 0 -2.6606 0.6145 0.6125 C 0 0 0 0 0 0 -3.4756 0.2332 1.6230 C 0 0 0 0 0 0 -4.5012 0.9844 2.3768 C 0 0 0 0 0 0 -4.3634 2.3552 2.6971 C 0 0 0 0 0 0 -5.3696 3.0313 3.4146 C 0 0 0 0 0 0 -6.5263 2.3423 3.8242 C 0 0 0 0 0 0 -6.6709 0.9766 3.5160 C 0 0 0 0 0 0 -5.6649 0.3019 2.7980 C 0 0 0 0 0 0 -5.8221 -1.0146 2.5177 F 0 0 0 0 0 0 -1.4775 -0.5392 -0.0488 S 0 0 0 0 0 0 6.9255 -0.8092 -3.7355 H 0 0 0 0 0 0 8.1210 0.4861 -3.7790 H 0 0 0 0 0 0 7.5611 -0.1579 -2.2248 H 0 0 0 0 0 0 7.4262 2.7152 -3.0788 H 0 0 0 0 0 0 6.8303 2.0751 -1.5501 H 0 0 0 0 0 0 5.1924 3.5383 -3.6862 H 0 0 0 0 0 0 5.5681 4.1176 -2.0718 H 0 0 0 0 0 0 4.1350 1.5405 -2.3916 H 0 0 0 0 0 0 3.2554 0.4089 -0.8610 H 0 0 0 0 0 0 1.3522 -1.0602 -0.2641 H 0 0 0 0 0 0 0.5385 3.7329 -1.3359 H 0 0 0 0 0 0 -1.8148 3.2818 -1.1455 H 0 0 0 0 0 0 -3.3130 -0.7627 2.0086 H 0 0 0 0 0 0 -3.4815 2.8999 2.3964 H 0 0 0 0 0 0 -5.2529 4.0801 3.6469 H 0 0 0 0 0 0 -7.3007 2.8590 4.3723 H 0 0 0 0 0 0 -7.5542 0.4394 3.8268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC04466004 > 5.77199 > 9.38424e-05 > 1 > ZINC04466004-5521 $$$$ ZINC04466016 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.6354 2.1287 -0.3080 C 0 0 0 0 0 0 6.3208 2.1784 -0.8428 O 0 0 0 0 0 0 6.2605 2.2022 -2.2355 C 0 0 0 0 0 0 5.2984 3.3287 -2.6219 C 0 0 0 0 0 0 3.9943 3.0611 -2.0435 N 0 0 0 0 0 0 2.9606 3.9013 -2.0779 C 0 0 0 0 0 0 2.9967 4.9843 -2.6582 O 0 0 0 0 0 0 1.7017 3.4129 -1.4217 C 0 0 0 0 0 0 1.7473 2.5720 -0.2837 C 0 0 0 0 0 0 0.5536 2.1349 0.3243 C 0 0 0 0 0 0 -0.6871 2.5488 -0.1940 C 0 0 0 0 0 0 -0.7451 3.4061 -1.3053 C 0 0 0 0 0 0 0.4488 3.8323 -1.9214 C 0 0 0 0 0 0 -1.9852 3.8258 -1.8348 N 0 0 0 0 0 0 -3.2035 3.7916 -1.2687 C 0 0 0 0 0 0 -4.1498 4.1907 -1.9404 O 0 0 0 0 0 0 -3.3194 3.2885 0.1116 C 0 0 0 0 0 0 -4.3009 3.6289 0.9786 C 0 0 0 0 0 0 -5.3401 4.6769 0.9027 C 0 0 0 0 0 0 -5.1102 5.9395 0.3079 C 0 0 0 0 0 0 -6.1327 6.9070 0.2548 C 0 0 0 0 0 0 -7.3988 6.6241 0.8002 C 0 0 0 0 0 0 -7.6365 5.3730 1.3998 C 0 0 0 0 0 0 -6.6140 4.4063 1.4516 C 0 0 0 0 0 0 -6.8632 3.2109 2.0393 F 0 0 0 0 0 0 -2.1778 1.9911 0.5375 S 0 0 0 0 0 0 5.7220 1.0211 -2.7372 O 0 0 0 0 0 0 6.5380 -0.1258 -2.5623 C 0 0 0 0 0 0 7.5844 2.0815 0.7798 H 0 0 0 0 0 0 8.1836 1.2528 -0.6557 H 0 0 0 0 0 0 8.2002 3.0225 -0.5766 H 0 0 0 0 0 0 7.2381 2.3850 -2.6913 H 0 0 0 0 0 0 5.2261 3.3851 -3.7091 H 0 0 0 0 0 0 5.6933 4.2787 -2.2578 H 0 0 0 0 0 0 3.8983 2.1642 -1.5925 H 0 0 0 0 0 0 2.6942 2.2608 0.1347 H 0 0 0 0 0 0 0.5885 1.4850 1.1865 H 0 0 0 0 0 0 0.4166 4.4898 -2.7794 H 0 0 0 0 0 0 -1.9737 4.2357 -2.7542 H 0 0 0 0 0 0 -4.2941 3.1083 1.9251 H 0 0 0 0 0 0 -4.1445 6.1774 -0.1113 H 0 0 0 0 0 0 -5.9438 7.8650 -0.2079 H 0 0 0 0 0 0 -8.1855 7.3632 0.7586 H 0 0 0 0 0 0 -8.6042 5.1472 1.8219 H 0 0 0 0 0 0 6.6502 -0.3746 -1.5066 H 0 0 0 0 0 0 6.0726 -0.9802 -3.0536 H 0 0 0 0 0 0 7.5268 0.0149 -3.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04466016 > -3.42099 > 7.38781e-05 > 1 > ZINC04466016-5522 $$$$ ZINC04466023 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.6963 -2.2346 1.7569 C 0 0 0 0 0 0 2.8555 -2.9745 0.4196 C 0 0 0 0 0 0 5.3531 -2.9522 0.3898 C 0 0 0 0 0 0 6.3415 -3.3423 -0.7067 C 0 0 0 0 0 0 5.4367 -3.9274 -1.7852 C 0 0 0 0 0 0 4.1662 -3.0675 -1.7109 C 0 0 2 0 0 0 3.3044 -3.6936 -1.9518 H 0 0 0 0 0 0 4.2199 -1.9019 -2.7360 C 0 0 0 0 0 0 3.0698 -0.9957 -2.7009 N 0 0 0 0 0 0 2.8732 -0.0422 -1.7840 C 0 0 0 0 0 0 3.5816 0.0324 -0.7804 O 0 0 0 0 0 0 1.7741 0.9398 -2.0543 C 0 0 0 0 0 0 0.5994 0.5546 -2.7446 C 0 0 0 0 0 0 -0.4272 1.4924 -2.9739 C 0 0 0 0 0 0 -0.2902 2.8109 -2.5032 C 0 0 0 0 0 0 0.8583 3.1980 -1.7940 C 0 0 0 0 0 0 1.8915 2.2638 -1.5748 C 0 0 0 0 0 0 1.0063 4.5199 -1.3204 N 0 0 0 0 0 0 0.0737 5.4738 -1.1571 C 0 0 0 0 0 0 0.4568 6.5617 -0.7414 O 0 0 0 0 0 0 -1.3278 5.1478 -1.4758 C 0 0 0 0 0 0 -2.4066 5.7729 -0.9503 C 0 0 0 0 0 0 -2.5256 6.7400 0.1611 C 0 0 0 0 0 0 -1.7150 6.6828 1.3189 C 0 0 0 0 0 0 -1.8646 7.6319 2.3493 C 0 0 0 0 0 0 -2.8307 8.6488 2.2354 C 0 0 0 0 0 0 -3.6465 8.7115 1.0902 C 0 0 0 0 0 0 -3.4954 7.7632 0.0606 C 0 0 0 0 0 0 -4.2949 7.8373 -1.0309 F 0 0 0 0 0 0 -1.5493 3.9878 -2.8080 S 0 0 0 0 0 0 3.4928 -2.4770 2.4613 H 0 0 0 0 0 0 2.6869 -1.1521 1.6199 H 0 0 0 0 0 0 1.7540 -2.5059 2.2356 H 0 0 0 0 0 0 1.9922 -2.7384 -0.2052 H 0 0 0 0 0 0 2.8377 -4.0543 0.5792 H 0 0 0 0 0 0 5.1888 -3.8114 1.0434 H 0 0 0 0 0 0 5.7233 -2.1339 1.0099 H 0 0 0 0 0 0 7.1016 -4.0455 -0.3612 H 0 0 0 0 0 0 6.8574 -2.4572 -1.0837 H 0 0 0 0 0 0 5.1980 -4.9634 -1.5365 H 0 0 0 0 0 0 5.9043 -3.9338 -2.7716 H 0 0 0 0 0 0 4.2824 -2.3114 -3.7457 H 0 0 0 0 0 0 5.1328 -1.3168 -2.6011 H 0 0 0 0 0 0 2.4833 -0.9490 -3.5244 H 0 0 0 0 0 0 0.4637 -0.4556 -3.1021 H 0 0 0 0 0 0 -1.3212 1.2060 -3.5100 H 0 0 0 0 0 0 2.7796 2.5599 -1.0332 H 0 0 0 0 0 0 1.9270 4.8124 -1.0365 H 0 0 0 0 0 0 -3.3644 5.4765 -1.3529 H 0 0 0 0 0 0 -0.9717 5.9085 1.4278 H 0 0 0 0 0 0 -1.2351 7.5810 3.2260 H 0 0 0 0 0 0 -2.9462 9.3799 3.0226 H 0 0 0 0 0 0 -4.3909 9.4878 0.9945 H 0 0 0 0 0 0 4.0935 -2.5827 -0.3028 N 0 3 1 0 0 0 4.0664 -1.5620 -0.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04466023 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > 57.0583 > 7.31665e-05 > 1 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > ZINC04466023-5523 $$$$ ZINC04466027 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.7669 4.7289 -2.5064 C 0 0 0 0 0 0 7.8070 3.9373 -1.6041 C 0 0 0 0 0 0 9.0720 1.8677 -1.1084 C 0 0 0 0 0 0 9.5701 0.5771 -1.7790 C 0 0 0 0 0 0 6.6297 1.7703 -1.5125 C 0 0 0 0 0 0 5.6203 1.8471 -2.6844 C 0 0 0 0 0 0 4.3124 1.3133 -2.3190 N 0 0 0 0 0 0 3.4861 1.9260 -1.4611 C 0 0 0 0 0 0 3.8084 2.9611 -0.8821 O 0 0 0 0 0 0 2.1230 1.3220 -1.2998 C 0 0 0 0 0 0 1.9241 -0.0770 -1.3903 C 0 0 0 0 0 0 0.6351 -0.6218 -1.2243 C 0 0 0 0 0 0 -0.4543 0.2258 -0.9531 C 0 0 0 0 0 0 -0.2651 1.6119 -0.8317 C 0 0 0 0 0 0 1.0220 2.1590 -1.0104 C 0 0 0 0 0 0 -1.3521 2.4715 -0.5615 N 0 0 0 0 0 0 -2.5742 2.1735 -0.0882 C 0 0 0 0 0 0 -3.3646 3.1021 0.0407 O 0 0 0 0 0 0 -2.8746 0.7699 0.2463 C 0 0 0 0 0 0 -3.8127 0.3707 1.1359 C 0 0 0 0 0 0 -4.6080 1.1357 2.1191 C 0 0 0 0 0 0 -4.0926 2.2497 2.8220 C 0 0 0 0 0 0 -4.8924 2.9492 3.7471 C 0 0 0 0 0 0 -6.2180 2.5401 3.9830 C 0 0 0 0 0 0 -6.7389 1.4293 3.2932 C 0 0 0 0 0 0 -5.9391 0.7315 2.3682 C 0 0 0 0 0 0 -6.4578 -0.3389 1.7191 F 0 0 0 0 0 0 -2.0632 -0.4408 -0.7759 S 0 0 0 0 0 0 8.5771 4.5403 -3.5639 H 0 0 0 0 0 0 8.6400 5.8011 -2.3464 H 0 0 0 0 0 0 9.8148 4.5033 -2.3067 H 0 0 0 0 0 0 6.7943 4.2856 -1.8154 H 0 0 0 0 0 0 7.9834 4.1768 -0.5532 H 0 0 0 0 0 0 9.9065 2.5703 -1.0926 H 0 0 0 0 0 0 8.8199 1.6846 -0.0617 H 0 0 0 0 0 0 9.8679 0.7484 -2.8145 H 0 0 0 0 0 0 10.4476 0.1927 -1.2557 H 0 0 0 0 0 0 8.8256 -0.2192 -1.7693 H 0 0 0 0 0 0 6.2204 2.1853 -0.5894 H 0 0 0 0 0 0 6.8084 0.7159 -1.2986 H 0 0 0 0 0 0 5.9914 1.2851 -3.5426 H 0 0 0 0 0 0 5.4819 2.8743 -3.0276 H 0 0 0 0 0 0 3.9467 0.5118 -2.8144 H 0 0 0 0 0 0 2.7491 -0.7480 -1.5788 H 0 0 0 0 0 0 0.4773 -1.6882 -1.3027 H 0 0 0 0 0 0 1.1731 3.2262 -0.9210 H 0 0 0 0 0 0 -1.2127 3.4569 -0.7135 H 0 0 0 0 0 0 -3.9728 -0.6955 1.2044 H 0 0 0 0 0 0 -3.0772 2.5763 2.6590 H 0 0 0 0 0 0 -4.4883 3.8022 4.2733 H 0 0 0 0 0 0 -6.8347 3.0760 4.6900 H 0 0 0 0 0 0 -7.7547 1.1077 3.4685 H 0 0 0 0 0 0 7.9091 2.4660 -1.8214 N 0 3 0 0 0 0 8.0805 2.3354 -2.8085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 53 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 53 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04466027 > 44.4775 > 8.86803e-05 > 1 > ZINC04466027-5524 $$$$ ZINC04466045 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0181 -9.5657 -1.1445 C 0 0 0 0 0 0 1.5612 -8.4362 -0.4151 O 0 0 0 0 0 0 1.1246 -8.7180 0.8787 C 0 0 0 0 0 0 -0.2320 -8.0299 1.0526 C 0 0 0 0 0 0 -0.0715 -6.6015 0.8511 N 0 0 0 0 0 0 -1.0730 -5.7237 0.8040 C 0 0 0 0 0 0 -2.2479 -6.0383 0.9809 O 0 0 0 0 0 0 -0.6750 -4.2913 0.5938 C 0 0 0 0 0 0 0.4522 -3.9519 -0.1926 C 0 0 0 0 0 0 0.8011 -2.6005 -0.3870 C 0 0 0 0 0 0 0.0167 -1.5857 0.1910 C 0 0 0 0 0 0 -1.1206 -1.9090 0.9497 C 0 0 0 0 0 0 -1.4619 -3.2611 1.1549 C 0 0 0 0 0 0 -1.9139 -0.8988 1.5367 N 0 0 0 0 0 0 -1.9564 0.4149 1.2574 C 0 0 0 0 0 0 -2.7093 1.1129 1.9294 O 0 0 0 0 0 0 -1.1068 0.9256 0.1669 C 0 0 0 0 0 0 -1.3723 2.0362 -0.5582 C 0 0 0 0 0 0 -2.5911 2.8661 -0.6213 C 0 0 0 0 0 0 -2.4494 4.2662 -0.7289 C 0 0 0 0 0 0 -3.5831 5.1004 -0.7893 C 0 0 0 0 0 0 -4.8732 4.5386 -0.7446 C 0 0 0 0 0 0 -5.0267 3.1437 -0.6408 C 0 0 0 0 0 0 -3.8916 2.3129 -0.5813 C 0 0 0 0 0 0 -6.6063 2.4519 -0.5950 Cl 0 0 0 0 0 0 0.4566 0.0967 -0.0228 S 0 0 0 0 0 0 1.9805 -8.1706 1.8298 O 0 0 0 0 0 0 3.2655 -8.7682 1.8866 C 0 0 0 0 0 0 2.3666 -9.2479 -2.1272 H 0 0 0 0 0 0 2.8454 -10.0674 -0.6421 H 0 0 0 0 0 0 1.2126 -10.2861 -1.2936 H 0 0 0 0 0 0 1.0142 -9.7919 1.0561 H 0 0 0 0 0 0 -0.6130 -8.2305 2.0550 H 0 0 0 0 0 0 -0.9391 -8.4433 0.3313 H 0 0 0 0 0 0 0.8800 -6.2850 0.7444 H 0 0 0 0 0 0 1.0530 -4.7214 -0.6564 H 0 0 0 0 0 0 1.6672 -2.3425 -0.9788 H 0 0 0 0 0 0 -2.3336 -3.5221 1.7393 H 0 0 0 0 0 0 -2.5665 -1.1858 2.2478 H 0 0 0 0 0 0 -0.6160 2.3257 -1.2726 H 0 0 0 0 0 0 -1.4636 4.7081 -0.7570 H 0 0 0 0 0 0 -3.4629 6.1711 -0.8662 H 0 0 0 0 0 0 -5.7454 5.1740 -0.7888 H 0 0 0 0 0 0 -4.0306 1.2452 -0.5062 H 0 0 0 0 0 0 3.2007 -9.8430 2.0607 H 0 0 0 0 0 0 3.8256 -8.5911 0.9680 H 0 0 0 0 0 0 3.8333 -8.3299 2.7073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04466045 > -6.0042 > 9.17975e-05 > 1 > ZINC04466045-5525 $$$$ ZINC04466049 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0330 -9.3028 -1.1436 C 0 0 0 0 0 0 3.3545 -9.5177 -1.9033 C 0 0 0 0 0 0 2.6512 -7.4758 -0.7175 C 0 0 0 0 0 0 2.1508 -6.9394 0.6473 C 0 0 0 0 0 0 2.2611 -5.4868 0.7416 N 0 0 0 0 0 0 1.4986 -4.6450 0.0314 C 0 0 0 0 0 0 0.6845 -5.0515 -0.7943 O 0 0 0 0 0 0 1.6398 -3.1856 0.3473 C 0 0 0 0 0 0 2.8799 -2.6374 0.7558 C 0 0 0 0 0 0 2.9899 -1.2596 1.0316 C 0 0 0 0 0 0 1.8676 -0.4239 0.8854 C 0 0 0 0 0 0 0.6392 -0.9510 0.4539 C 0 0 0 0 0 0 0.5251 -2.3314 0.1916 C 0 0 0 0 0 0 -0.4933 -0.1213 0.3037 N 0 0 0 0 0 0 -0.5562 1.2176 0.2097 C 0 0 0 0 0 0 -1.6690 1.7219 0.1053 O 0 0 0 0 0 0 0.7046 1.9803 0.2295 C 0 0 0 0 0 0 0.8734 3.1981 -0.3344 C 0 0 0 0 0 0 -0.0053 3.9532 -1.2486 C 0 0 0 0 0 0 -0.1122 5.3510 -1.0852 C 0 0 0 0 0 0 -0.9411 6.1116 -1.9335 C 0 0 0 0 0 0 -1.6708 5.4787 -2.9577 C 0 0 0 0 0 0 -1.5689 4.0861 -3.1322 C 0 0 0 0 0 0 -0.7393 3.3293 -2.2834 C 0 0 0 0 0 0 -2.4533 3.3056 -4.3909 Cl 0 0 0 0 0 0 1.9890 1.2856 1.2471 S 0 0 0 0 0 0 0.6749 -8.8504 -2.0706 H 0 0 0 0 0 0 0.9171 -10.3842 -1.2350 H 0 0 0 0 0 0 0.3713 -8.9800 -0.3396 H 0 0 0 0 0 0 4.4011 -9.3293 -1.6578 H 0 0 0 0 0 0 3.2294 -10.5997 -1.9733 H 0 0 0 0 0 0 3.1580 -9.0926 -2.8897 H 0 0 0 0 0 0 2.1733 -6.9643 -1.5551 H 0 0 0 0 0 0 3.7150 -7.2432 -0.7966 H 0 0 0 0 0 0 2.7239 -7.3795 1.4644 H 0 0 0 0 0 0 1.1069 -7.2045 0.8236 H 0 0 0 0 0 0 2.8484 -5.0793 1.4560 H 0 0 0 0 0 0 3.7594 -3.2564 0.8543 H 0 0 0 0 0 0 3.9326 -0.8391 1.3517 H 0 0 0 0 0 0 -0.4190 -2.7423 -0.1397 H 0 0 0 0 0 0 -1.3909 -0.5704 0.2227 H 0 0 0 0 0 0 1.8322 3.6681 -0.1719 H 0 0 0 0 0 0 0.4379 5.8471 -0.2981 H 0 0 0 0 0 0 -1.0199 7.1803 -1.7962 H 0 0 0 0 0 0 -2.3087 6.0581 -3.6090 H 0 0 0 0 0 0 -0.6719 2.2635 -2.4371 H 0 0 0 0 0 0 2.4497 -8.9408 -0.8785 N 0 3 0 0 0 0 2.7078 -9.3744 -0.0019 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 47 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04466049 > 34.9671 > 7.61654e-05 > 1 > ZINC04466049-5526 $$$$ ZINC04466051 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.7300 -2.2261 1.7548 C 0 0 0 0 0 0 2.8851 -2.9642 0.4160 C 0 0 0 0 0 0 5.3820 -2.9157 0.3643 C 0 0 0 0 0 0 6.3646 -3.2958 -0.7409 C 0 0 0 0 0 0 5.4564 -3.8904 -1.8113 C 0 0 0 0 0 0 4.1779 -3.0435 -1.7259 C 0 0 2 0 0 0 3.3204 -3.6784 -1.9594 H 0 0 0 0 0 0 4.2107 -1.8774 -2.7513 C 0 0 0 0 0 0 3.0517 -0.9831 -2.7065 N 0 0 0 0 0 0 2.8530 -0.0316 -1.7880 C 0 0 0 0 0 0 3.5686 0.0499 -0.7900 O 0 0 0 0 0 0 1.7426 0.9398 -2.0498 C 0 0 0 0 0 0 0.5660 0.5433 -2.7304 C 0 0 0 0 0 0 -0.4708 1.4716 -2.9522 C 0 0 0 0 0 0 -0.3423 2.7919 -2.4838 C 0 0 0 0 0 0 0.8082 3.1899 -1.7842 C 0 0 0 0 0 0 1.8515 2.2652 -1.5722 C 0 0 0 0 0 0 0.9488 4.5128 -1.3119 N 0 0 0 0 0 0 0.0115 5.4607 -1.1426 C 0 0 0 0 0 0 0.3895 6.5458 -0.7151 O 0 0 0 0 0 0 -1.3892 5.1328 -1.4647 C 0 0 0 0 0 0 -2.4651 5.7703 -0.9494 C 0 0 0 0 0 0 -2.5635 6.7529 0.1511 C 0 0 0 0 0 0 -1.8166 6.6050 1.3431 C 0 0 0 0 0 0 -1.9240 7.5479 2.3836 C 0 0 0 0 0 0 -2.7851 8.6515 2.2461 C 0 0 0 0 0 0 -3.5371 8.8074 1.0670 C 0 0 0 0 0 0 -3.4303 7.8662 0.0244 C 0 0 0 0 0 0 -4.3756 8.1027 -1.4042 Cl 0 0 0 0 0 0 -1.6144 3.9562 -2.7817 S 0 0 0 0 0 0 3.5352 -2.4602 2.4521 H 0 0 0 0 0 0 2.7080 -1.1437 1.6180 H 0 0 0 0 0 0 1.7949 -2.5073 2.2418 H 0 0 0 0 0 0 2.0139 -2.7372 -0.2011 H 0 0 0 0 0 0 2.8800 -4.0442 0.5756 H 0 0 0 0 0 0 5.2324 -3.7764 1.0195 H 0 0 0 0 0 0 5.7492 -2.0933 0.9809 H 0 0 0 0 0 0 7.1349 -3.9911 -0.4020 H 0 0 0 0 0 0 6.8680 -2.4055 -1.1225 H 0 0 0 0 0 0 5.2305 -4.9287 -1.5604 H 0 0 0 0 0 0 5.9153 -3.8922 -2.8018 H 0 0 0 0 0 0 4.2689 -2.2863 -3.7615 H 0 0 0 0 0 0 5.1186 -1.2829 -2.6242 H 0 0 0 0 0 0 2.4583 -0.9422 -3.5253 H 0 0 0 0 0 0 0.4367 -0.4684 -3.0861 H 0 0 0 0 0 0 -1.3662 1.1766 -3.4812 H 0 0 0 0 0 0 2.7412 2.5698 -1.0380 H 0 0 0 0 0 0 1.8677 4.8099 -1.0270 H 0 0 0 0 0 0 -3.4256 5.4694 -1.3417 H 0 0 0 0 0 0 -1.1527 5.7633 1.4670 H 0 0 0 0 0 0 -1.3427 7.4255 3.2862 H 0 0 0 0 0 0 -2.8683 9.3786 3.0411 H 0 0 0 0 0 0 -4.1986 9.6541 0.9571 H 0 0 0 0 0 0 4.1125 -2.5594 -0.3172 N 0 3 1 0 0 0 4.0740 -1.5391 -0.3875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 54 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04466051 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > 57.4068 > 5.06104e-05 > 1 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > 6_R_54_8_5_7 > 54_S_6_3_2_55 > ZINC04466051-5527 $$$$ ZINC04466052 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.2509 0.1249 -3.2507 C 0 0 0 0 0 0 6.1863 1.0613 -3.2410 O 0 0 0 0 0 0 6.5433 2.2855 -2.6142 C 0 0 0 0 0 0 5.3397 3.2292 -2.6816 C 0 0 0 0 0 0 4.1608 2.5308 -2.1947 N 0 0 0 0 0 0 3.1409 3.0954 -1.5437 C 0 0 0 0 0 0 3.0756 4.3002 -1.3117 O 0 0 0 0 0 0 2.0173 2.1724 -1.1689 C 0 0 0 0 0 0 2.2599 0.8173 -0.8379 C 0 0 0 0 0 0 1.1912 -0.0274 -0.4769 C 0 0 0 0 0 0 -0.1190 0.4828 -0.4311 C 0 0 0 0 0 0 -0.3689 1.8323 -0.7299 C 0 0 0 0 0 0 0.6983 2.6737 -1.1039 C 0 0 0 0 0 0 -1.6799 2.3551 -0.6887 N 0 0 0 0 0 0 -2.7776 1.8481 -0.1023 C 0 0 0 0 0 0 -3.8218 2.4828 -0.2157 O 0 0 0 0 0 0 -2.6539 0.5809 0.6404 C 0 0 0 0 0 0 -3.4739 0.1969 1.6453 C 0 0 0 0 0 0 -4.5078 0.9564 2.3805 C 0 0 0 0 0 0 -4.2984 2.3002 2.7690 C 0 0 0 0 0 0 -5.2901 3.0117 3.4713 C 0 0 0 0 0 0 -6.5062 2.3851 3.7983 C 0 0 0 0 0 0 -6.7249 1.0469 3.4217 C 0 0 0 0 0 0 -5.7344 0.3335 2.7181 C 0 0 0 0 0 0 -6.0532 -1.3089 2.2798 Cl 0 0 0 0 0 0 -1.4572 -0.5653 -0.0091 S 0 0 0 0 0 0 6.9269 -0.7942 -3.7393 H 0 0 0 0 0 0 8.1117 0.5103 -3.7990 H 0 0 0 0 0 0 7.5659 -0.1269 -2.2371 H 0 0 0 0 0 0 7.4030 2.7387 -3.1107 H 0 0 0 0 0 0 6.8208 2.1049 -1.5741 H 0 0 0 0 0 0 5.1595 3.5397 -3.7113 H 0 0 0 0 0 0 5.5393 4.1335 -2.1032 H 0 0 0 0 0 0 4.1252 1.5428 -2.3968 H 0 0 0 0 0 0 3.2630 0.4157 -0.8521 H 0 0 0 0 0 0 1.3748 -1.0640 -0.2344 H 0 0 0 0 0 0 0.5169 3.7137 -1.3388 H 0 0 0 0 0 0 -1.8292 3.2490 -1.1271 H 0 0 0 0 0 0 -3.3037 -0.7932 2.0416 H 0 0 0 0 0 0 -3.3700 2.7962 2.5291 H 0 0 0 0 0 0 -5.1165 4.0397 3.7552 H 0 0 0 0 0 0 -7.2702 2.9290 4.3344 H 0 0 0 0 0 0 -7.6574 0.5622 3.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC04466052 > 6.07466 > 0.000171515 > 1 > ZINC04466052-5528 $$$$ ZINC04466111 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.0615 -2.9396 1.9800 C 0 0 0 0 0 0 10.3319 -2.0709 2.8346 O 0 0 0 0 0 0 9.1412 -1.5538 2.3727 C 0 0 0 0 0 0 8.5956 -1.8281 1.0967 C 0 0 0 0 0 0 7.3713 -1.2551 0.7079 C 0 0 0 0 0 0 6.6705 -0.3990 1.5893 C 0 0 0 0 0 0 7.2047 -0.1143 2.8649 C 0 0 0 0 0 0 8.4389 -0.6984 3.2433 C 0 0 0 0 0 0 6.4719 0.7328 3.6750 O 0 0 0 0 0 0 6.9796 1.0279 4.9686 C 0 0 0 0 0 0 5.4318 0.2276 1.2887 N 0 0 0 0 0 0 4.6372 0.1239 0.2109 C 0 0 0 0 0 0 4.8785 -0.5715 -0.7724 O 0 0 0 0 0 0 3.3534 0.9510 0.2482 C 0 0 0 0 0 0 2.1241 0.1714 -0.2702 C 0 0 2 0 0 0 2.3837 -0.4704 -1.1132 H 0 0 0 0 0 0 1.0169 1.0965 -0.7580 C 0 0 0 0 0 0 1.2145 1.9830 -1.5838 O 0 0 0 0 0 0 -0.1740 0.8637 -0.2060 N 0 0 0 0 0 0 -0.2869 -0.1224 0.7636 C 0 0 0 0 0 0 -1.3993 -0.4139 1.3593 N 0 0 0 0 0 0 -2.5532 0.2889 1.0045 C 0 0 0 0 0 0 -2.9318 1.4401 1.7277 C 0 0 0 0 0 0 -4.0908 2.1546 1.3674 C 0 0 0 0 0 0 -4.8820 1.7166 0.2879 C 0 0 0 0 0 0 -4.5169 0.5595 -0.4268 C 0 0 0 0 0 0 -3.3581 -0.1554 -0.0669 C 0 0 0 0 0 0 1.3532 -0.8441 1.0047 S 0 0 0 0 0 0 10.4863 -3.8333 1.7345 H 0 0 0 0 0 0 11.3588 -2.4360 1.0591 H 0 0 0 0 0 0 11.9709 -3.2625 2.4867 H 0 0 0 0 0 0 9.0953 -2.4754 0.3926 H 0 0 0 0 0 0 6.9959 -1.4906 -0.2756 H 0 0 0 0 0 0 8.8794 -0.5063 4.2089 H 0 0 0 0 0 0 7.9469 1.5292 4.9128 H 0 0 0 0 0 0 6.2908 1.6992 5.4815 H 0 0 0 0 0 0 7.0734 0.1265 5.5758 H 0 0 0 0 0 0 5.1094 0.8290 2.0323 H 0 0 0 0 0 0 3.5374 1.8257 -0.3776 H 0 0 0 0 0 0 3.1632 1.3292 1.2530 H 0 0 0 0 0 0 -0.9774 1.4110 -0.4720 H 0 0 0 0 0 0 -2.3338 1.7783 2.5619 H 0 0 0 0 0 0 -4.3754 3.0362 1.9231 H 0 0 0 0 0 0 -5.7731 2.2629 0.0137 H 0 0 0 0 0 0 -5.1285 0.2164 -1.2487 H 0 0 0 0 0 0 -3.0889 -1.0468 -0.6155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04466111 > 15_R_28_17_14_16 > -24.5025 > 0.00015298 > 1 > 15_R_28_17_14_16 > 15_R_28_17_14_16 > ZINC04466111-5529 $$$$ ZINC04466212 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5360 0.3708 -1.4427 C 0 0 0 0 0 0 -0.6929 1.3853 -0.6977 C 0 0 0 0 0 0 0.3946 0.9617 0.0917 C 0 0 0 0 0 0 1.1748 1.9098 0.7788 C 0 0 0 0 0 0 0.8675 3.2805 0.6834 C 0 0 0 0 0 0 -0.2279 3.7172 -0.0922 C 0 0 0 0 0 0 -1.0013 2.7582 -0.7908 C 0 0 0 0 0 0 -0.4636 5.1179 -0.1556 N 0 0 0 0 0 0 -1.5819 5.7779 -0.5013 C 0 0 0 0 0 0 -2.6419 5.2390 -0.8175 O 0 0 0 0 0 0 -1.4799 7.3056 -0.4733 C 0 0 0 0 0 0 -2.8088 7.9162 -0.4088 N 0 0 0 0 0 0 -3.4136 8.2522 0.7398 C 0 0 0 0 0 0 -2.9704 8.0657 1.8741 O 0 0 0 0 0 0 -4.6218 8.9300 0.3191 C 0 0 0 0 0 0 -5.5958 9.4553 1.0917 C 0 0 0 0 0 0 -5.7111 9.3555 2.5565 C 0 0 0 0 0 0 -5.8251 8.0925 3.1812 C 0 0 0 0 0 0 -5.9433 7.9965 4.5804 C 0 0 0 0 0 0 -5.9624 9.1622 5.3692 C 0 0 0 0 0 0 -5.8703 10.4247 4.7527 C 0 0 0 0 0 0 -5.7499 10.5238 3.3524 C 0 0 0 0 0 0 -5.6408 12.0907 2.6302 Cl 0 0 0 0 0 0 -5.8423 6.9629 2.4337 F 0 0 0 0 0 0 -4.5666 8.9897 -1.0522 N 0 0 0 0 0 0 -3.4624 8.3873 -1.4833 C 0 0 0 0 0 0 -3.1033 8.3230 -2.6551 O 0 0 0 0 0 0 -2.4328 0.1353 -0.8691 H 0 0 0 0 0 0 -1.8430 0.7629 -2.4129 H 0 0 0 0 0 0 -0.9832 -0.5533 -1.6128 H 0 0 0 0 0 0 0.6352 -0.0888 0.1720 H 0 0 0 0 0 0 2.0100 1.5843 1.3815 H 0 0 0 0 0 0 1.4783 3.9910 1.2205 H 0 0 0 0 0 0 -1.8336 3.0579 -1.4101 H 0 0 0 0 0 0 0.2979 5.6976 0.1553 H 0 0 0 0 0 0 -0.8775 7.6214 0.3799 H 0 0 0 0 0 0 -0.9472 7.6346 -1.3670 H 0 0 0 0 0 0 -6.4227 9.9519 0.6074 H 0 0 0 0 0 0 -6.0226 7.0232 5.0424 H 0 0 0 0 0 0 -6.0524 9.0877 6.4433 H 0 0 0 0 0 0 -5.8902 11.3223 5.3539 H 0 0 0 0 0 0 -5.2573 9.4333 -1.6345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC04466212 > -24.4981 > 0.000116617 > 1 > ZINC04466212-5530 $$$$ ZINC04466214 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6693 1.1921 -0.8223 C 0 0 0 0 0 0 1.2559 2.4560 -0.2278 C 0 0 0 0 0 0 2.4442 2.3995 0.5271 C 0 0 0 0 0 0 2.9853 3.5775 1.0741 C 0 0 0 0 0 0 2.3386 4.8119 0.8731 C 0 0 0 0 0 0 1.1397 4.8805 0.1315 C 0 0 0 0 0 0 0.6075 3.6925 -0.4264 C 0 0 0 0 0 0 0.5558 6.1650 -0.0445 N 0 0 0 0 0 0 -0.7047 6.4882 -0.3793 C 0 0 0 0 0 0 -1.6061 5.6736 -0.5785 O 0 0 0 0 0 0 -0.9898 7.9889 -0.4946 C 0 0 0 0 0 0 -2.4292 8.2413 -0.5869 N 0 0 0 0 0 0 -3.0836 8.4233 -1.7435 C 0 0 0 0 0 0 -2.5839 8.3757 -2.8672 O 0 0 0 0 0 0 -4.4401 8.7357 -1.3382 C 0 0 0 0 0 0 -5.5278 8.9827 -2.1024 C 0 0 0 0 0 0 -5.6899 8.8845 -3.5647 C 0 0 0 0 0 0 -5.1346 7.8325 -4.3245 C 0 0 0 0 0 0 -5.3097 7.7827 -5.7208 C 0 0 0 0 0 0 -6.0522 8.7863 -6.3907 C 0 0 0 0 0 0 -6.6138 9.8326 -5.6270 C 0 0 0 0 0 0 -6.4344 9.8784 -4.2313 C 0 0 0 0 0 0 -7.6267 11.2064 -6.4727 Br 0 0 0 0 0 0 -6.2659 8.8038 -7.7531 O 0 0 0 0 0 0 -5.6736 7.7829 -8.5420 C 0 0 0 0 0 0 -4.4180 8.7895 0.0356 N 0 0 0 0 0 0 -3.1998 8.4999 0.4799 C 0 0 0 0 0 0 -2.8533 8.5015 1.6573 O 0 0 0 0 0 0 -0.1092 0.7970 -0.1693 H 0 0 0 0 0 0 0.2280 1.3937 -1.7989 H 0 0 0 0 0 0 1.4334 0.4250 -0.9504 H 0 0 0 0 0 0 2.9453 1.4556 0.6879 H 0 0 0 0 0 0 3.8981 3.5335 1.6501 H 0 0 0 0 0 0 2.7707 5.7033 1.3033 H 0 0 0 0 0 0 -0.2961 3.7105 -1.0173 H 0 0 0 0 0 0 1.1595 6.9439 0.1602 H 0 0 0 0 0 0 -0.5699 8.5073 0.3690 H 0 0 0 0 0 0 -0.4721 8.3790 -1.3723 H 0 0 0 0 0 0 -6.4431 9.2196 -1.5803 H 0 0 0 0 0 0 -4.5691 7.0466 -3.8442 H 0 0 0 0 0 0 -4.8607 6.9597 -6.2546 H 0 0 0 0 0 0 -6.8727 10.6947 -3.6767 H 0 0 0 0 0 0 -6.0537 6.7974 -8.2696 H 0 0 0 0 0 0 -5.9193 7.9517 -9.5904 H 0 0 0 0 0 0 -4.5864 7.7898 -8.4534 H 0 0 0 0 0 0 -5.2114 9.0164 0.6119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC04466214 > -17.175 > 7.50251e-05 > 1 > ZINC04466214-5531 $$$$ ZINC04466215 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1371 1.0573 -0.4024 C 0 0 0 0 0 0 0.9076 2.3239 -0.0909 C 0 0 0 0 0 0 2.2445 2.2512 0.3481 C 0 0 0 0 0 0 2.9555 3.4317 0.6321 C 0 0 0 0 0 0 2.3317 4.6853 0.4839 C 0 0 0 0 0 0 0.9884 4.7717 0.0595 C 0 0 0 0 0 0 0.2830 3.5799 -0.2366 C 0 0 0 0 0 0 0.4334 6.0726 -0.0851 N 0 0 0 0 0 0 -0.8563 6.4478 -0.1225 C 0 0 0 0 0 0 -1.8112 5.6794 -0.0049 O 0 0 0 0 0 0 -1.0972 7.9496 -0.3044 C 0 0 0 0 0 0 -2.5266 8.2628 -0.2503 N 0 0 0 0 0 0 -3.1621 8.6465 0.8668 C 0 0 0 0 0 0 -2.6500 8.7524 1.9809 O 0 0 0 0 0 0 -4.5105 8.9434 0.4242 C 0 0 0 0 0 0 -5.5805 9.3494 1.1439 C 0 0 0 0 0 0 -5.7337 9.4902 2.6030 C 0 0 0 0 0 0 -5.2072 8.5512 3.5184 C 0 0 0 0 0 0 -5.3732 8.7284 4.9057 C 0 0 0 0 0 0 -6.0743 9.8493 5.3950 C 0 0 0 0 0 0 -6.6104 10.7831 4.4893 C 0 0 0 0 0 0 -6.4411 10.6041 3.1026 C 0 0 0 0 0 0 -6.3077 10.1134 7.1278 S 0 0 0 0 0 0 -5.2674 8.9308 8.0274 C 0 0 0 0 0 0 -4.5010 8.7800 -0.9411 N 0 0 0 0 0 0 -3.2987 8.3799 -1.3409 C 0 0 0 0 0 0 -2.9660 8.1881 -2.5066 O 0 0 0 0 0 0 -0.4693 0.7667 0.4557 H 0 0 0 0 0 0 -0.5257 1.2088 -1.2550 H 0 0 0 0 0 0 0.8110 0.2345 -0.6424 H 0 0 0 0 0 0 2.7296 1.2928 0.4663 H 0 0 0 0 0 0 3.9814 3.3750 0.9653 H 0 0 0 0 0 0 2.8957 5.5785 0.7086 H 0 0 0 0 0 0 -0.7388 3.6093 -0.5848 H 0 0 0 0 0 0 1.1012 6.8249 -0.1165 H 0 0 0 0 0 0 -0.5572 8.4973 0.4697 H 0 0 0 0 0 0 -0.6731 8.2634 -1.2596 H 0 0 0 0 0 0 -6.4915 9.5359 0.5948 H 0 0 0 0 0 0 -4.6740 7.6798 3.1671 H 0 0 0 0 0 0 -4.9576 7.9929 5.5756 H 0 0 0 0 0 0 -7.1503 11.6416 4.8610 H 0 0 0 0 0 0 -6.8549 11.3351 2.4235 H 0 0 0 0 0 0 -5.5935 7.9082 7.8378 H 0 0 0 0 0 0 -4.2242 9.0325 7.7273 H 0 0 0 0 0 0 -5.3352 9.1163 9.0993 H 0 0 0 0 0 0 -5.2918 8.9435 -1.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC04466215 > -25.7108 > 6.93578e-05 > 1 > ZINC04466215-5532 $$$$ ZINC04466222 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6555 1.1861 -0.8181 C 0 0 0 0 0 0 1.2475 2.4500 -0.2290 C 0 0 0 0 0 0 2.4410 2.3929 0.5178 C 0 0 0 0 0 0 2.9871 3.5709 1.0598 C 0 0 0 0 0 0 2.3403 4.8057 0.8621 C 0 0 0 0 0 0 1.1363 4.8750 0.1288 C 0 0 0 0 0 0 0.5991 3.6870 -0.4243 C 0 0 0 0 0 0 0.5527 6.1598 -0.0444 N 0 0 0 0 0 0 -0.7097 6.4842 -0.3713 C 0 0 0 0 0 0 -1.6133 5.6704 -0.5638 O 0 0 0 0 0 0 -0.9937 7.9852 -0.4858 C 0 0 0 0 0 0 -2.4327 8.2388 -0.5807 N 0 0 0 0 0 0 -3.0847 8.4213 -1.7386 C 0 0 0 0 0 0 -2.5827 8.3726 -2.8611 O 0 0 0 0 0 0 -4.4416 8.7356 -1.3358 C 0 0 0 0 0 0 -5.5277 8.9842 -2.1017 C 0 0 0 0 0 0 -5.6883 8.8868 -3.5643 C 0 0 0 0 0 0 -5.1319 7.8356 -4.3242 C 0 0 0 0 0 0 -5.3060 7.7867 -5.7206 C 0 0 0 0 0 0 -6.0486 8.7900 -6.3910 C 0 0 0 0 0 0 -6.6115 9.8361 -5.6268 C 0 0 0 0 0 0 -6.4328 9.8808 -4.2308 C 0 0 0 0 0 0 -7.5304 11.0824 -6.3927 Cl 0 0 0 0 0 0 -6.2601 8.8063 -7.7541 O 0 0 0 0 0 0 -5.6659 7.7853 -8.5415 C 0 0 0 0 0 0 -4.4220 8.7895 0.0380 N 0 0 0 0 0 0 -3.2050 8.4986 0.4846 C 0 0 0 0 0 0 -2.8606 8.5004 1.6626 O 0 0 0 0 0 0 -0.1193 0.7928 -0.1597 H 0 0 0 0 0 0 0.2081 1.3872 -1.7921 H 0 0 0 0 0 0 1.4178 0.4179 -0.9503 H 0 0 0 0 0 0 2.9422 1.4486 0.6760 H 0 0 0 0 0 0 3.9038 3.5265 1.6295 H 0 0 0 0 0 0 2.7763 5.6971 1.2885 H 0 0 0 0 0 0 -0.3085 3.7053 -1.0090 H 0 0 0 0 0 0 1.1586 6.9383 0.1553 H 0 0 0 0 0 0 -0.5750 8.5022 0.3792 H 0 0 0 0 0 0 -0.4741 8.3759 -1.3621 H 0 0 0 0 0 0 -6.4435 9.2224 -1.5810 H 0 0 0 0 0 0 -4.5666 7.0496 -3.8441 H 0 0 0 0 0 0 -4.8561 6.9640 -6.2541 H 0 0 0 0 0 0 -6.8714 10.6960 -3.6748 H 0 0 0 0 0 0 -6.0457 6.7997 -8.2691 H 0 0 0 0 0 0 -5.9100 7.9533 -9.5904 H 0 0 0 0 0 0 -4.5788 7.7931 -8.4512 H 0 0 0 0 0 0 -5.2162 9.0175 0.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC04466222 > -17.2839 > 0.000116955 > 1 > ZINC04466222-5533 $$$$ ZINC04466318 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1545 0.5160 0.8321 C 0 0 0 0 0 0 1.3506 0.5671 0.0904 C 0 0 0 0 0 0 1.9215 1.8111 -0.2424 C 0 0 0 0 0 0 1.2980 3.0084 0.1672 C 0 0 0 0 0 0 0.0989 2.9541 0.9080 C 0 0 0 0 0 0 -0.4714 1.7098 1.2404 C 0 0 0 0 0 0 1.9066 4.3492 -0.1937 C 0 0 0 0 0 0 1.3133 4.9444 -1.4552 C 0 0 0 0 0 0 1.5126 6.2006 -1.8847 C 0 0 0 0 0 0 2.2852 7.1512 -1.2436 N 0 0 0 0 0 0 2.4560 8.4322 -1.7492 N 0 0 0 0 0 0 3.2399 9.3072 -1.1081 C 0 0 0 0 0 0 3.8290 9.0151 -0.0671 O 0 0 0 0 0 0 3.3870 10.7060 -1.7145 C 0 0 0 0 0 0 4.8595 10.9895 -2.0633 C 0 0 0 0 0 0 5.0503 12.4160 -2.6066 C 0 0 0 0 0 0 4.4922 13.4218 -1.6835 N 0 0 0 0 0 0 3.0919 13.1978 -1.2784 C 0 0 0 0 0 0 2.8885 11.7763 -0.7266 C 0 0 0 0 0 0 5.5550 14.3234 -0.6471 S 0 0 0 0 0 0 6.7737 14.6119 -1.4172 O 0 0 0 0 0 0 4.7656 15.4133 -0.0552 O 0 0 0 0 0 0 5.9683 13.1554 0.6494 C 0 0 0 0 0 0 5.1707 13.0875 1.8090 C 0 0 0 0 0 0 5.4884 12.1583 2.8207 C 0 0 0 0 0 0 6.6045 11.3099 2.6732 C 0 0 0 0 0 0 7.4087 11.3921 1.5184 C 0 0 0 0 0 0 7.0939 12.3202 0.5048 C 0 0 0 0 0 0 6.9912 10.1746 3.9114 Cl 0 0 0 0 0 0 -0.2828 -0.4383 1.0876 H 0 0 0 0 0 0 1.8308 -0.3483 -0.2236 H 0 0 0 0 0 0 2.8383 1.8419 -0.8134 H 0 0 0 0 0 0 -0.3871 3.8666 1.2222 H 0 0 0 0 0 0 -1.3893 1.6714 1.8087 H 0 0 0 0 0 0 1.7758 5.0435 0.6374 H 0 0 0 0 0 0 2.9816 4.2303 -0.3349 H 0 0 0 0 0 0 0.6936 4.2816 -2.0438 H 0 0 0 0 0 0 1.0527 6.5430 -2.8015 H 0 0 0 0 0 0 2.7857 6.9563 -0.3806 H 0 0 0 0 0 0 1.9621 8.6490 -2.6019 H 0 0 0 0 0 0 2.7924 10.7664 -2.6269 H 0 0 0 0 0 0 5.4860 10.8424 -1.1833 H 0 0 0 0 0 0 5.2131 10.2698 -2.8030 H 0 0 0 0 0 0 4.5513 12.5178 -3.5709 H 0 0 0 0 0 0 6.1065 12.6173 -2.7908 H 0 0 0 0 0 0 2.4517 13.3560 -2.1470 H 0 0 0 0 0 0 2.7886 13.9418 -0.5406 H 0 0 0 0 0 0 1.8309 11.6199 -0.5094 H 0 0 0 0 0 0 3.4057 11.6728 0.2274 H 0 0 0 0 0 0 4.3184 13.7436 1.9102 H 0 0 0 0 0 0 4.8783 12.0942 3.7099 H 0 0 0 0 0 0 8.2655 10.7428 1.4128 H 0 0 0 0 0 0 7.7025 12.3935 -0.3847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04466318 > -0.467183 > 6.51615e-05 > 1 > ZINC04466318-5534 $$$$ ZINC04466344 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.8118 2.8679 -1.0086 C 0 0 0 0 0 0 4.7702 1.9729 -0.3632 C 0 0 0 0 0 0 3.4105 2.3506 -0.3790 C 0 0 0 0 0 0 2.4226 1.5250 0.2073 C 0 0 0 0 0 0 2.8193 0.3154 0.8233 C 0 0 0 0 0 0 4.1749 -0.0636 0.8416 C 0 0 0 0 0 0 5.1509 0.7596 0.2509 C 0 0 0 0 0 0 6.9760 0.2163 0.2962 Br 0 0 0 0 0 0 1.0596 1.9420 0.1961 N 0 0 0 0 0 0 -0.0569 1.1757 0.1215 C 0 0 0 0 0 0 -0.0963 -0.0562 0.0538 O 0 0 0 0 0 0 -1.1817 2.1082 0.1277 C 0 0 0 0 0 0 -2.4870 1.7637 0.0613 C 0 0 0 0 0 0 -2.9896 0.4707 -0.0340 N 0 0 0 0 0 0 -4.2691 0.0511 0.0087 C 0 0 0 0 0 0 -5.3593 0.9208 0.2626 C 0 0 0 0 0 0 -6.6821 0.4297 0.2993 C 0 0 0 0 0 0 -6.9418 -0.9371 0.0852 C 0 0 0 0 0 0 -5.8369 -1.8003 -0.1649 C 0 0 0 0 0 0 -4.5155 -1.3216 -0.2028 C 0 0 0 0 0 0 -6.4201 -3.0473 -0.3273 N 0 0 0 0 0 0 -5.9656 -3.9245 -0.5212 H 0 0 0 0 0 0 -7.7464 -2.8822 -0.1775 C 0 0 0 0 0 0 -8.1370 -1.6353 0.0743 N 0 0 0 0 0 0 -8.6862 -4.0331 -0.2909 C 0 0 0 0 0 0 -0.6255 3.4343 0.2195 C 0 0 0 0 0 0 -1.2994 4.5932 0.3102 C 0 0 0 0 0 0 0.7335 3.2947 0.2286 N 0 0 0 0 0 0 1.2853 3.8921 0.8270 H 0 0 0 0 0 0 6.5498 3.1837 -0.2706 H 0 0 0 0 0 0 6.3308 2.3311 -1.8034 H 0 0 0 0 0 0 5.3627 3.7614 -1.4424 H 0 0 0 0 0 0 3.1228 3.2732 -0.8618 H 0 0 0 0 0 0 2.0906 -0.3317 1.2900 H 0 0 0 0 0 0 4.4694 -0.9903 1.3114 H 0 0 0 0 0 0 -3.2384 2.5348 0.0581 H 0 0 0 0 0 0 -2.2775 -0.2503 -0.1046 H 0 0 0 0 0 0 -5.2071 1.9731 0.4415 H 0 0 0 0 0 0 -7.5097 1.0922 0.4934 H 0 0 0 0 0 0 -3.7025 -2.0027 -0.3966 H 0 0 0 0 0 0 -8.6140 -4.4835 -1.2808 H 0 0 0 0 0 0 -8.4545 -4.7856 0.4628 H 0 0 0 0 0 0 -9.7128 -3.6977 -0.1389 H 0 0 0 0 0 0 -0.7841 5.5398 0.3825 H 0 0 0 0 0 0 -2.3793 4.6213 0.3079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC04466344 > 35.6775 > 9.01898e-05 > 1 > ZINC04466344-5535 $$$$ ZINC04466368 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.9408 3.5854 -2.4395 C 0 0 0 0 0 0 1.9425 2.4889 -2.3444 N 0 0 0 0 0 0 0.6843 2.8054 -1.9046 C 0 0 0 0 0 0 0.3845 3.9771 -1.6686 O 0 0 0 0 0 0 -0.2813 1.7000 -1.7367 C 0 0 0 0 0 0 -1.5327 1.8332 -1.2207 C 0 0 0 0 0 0 -2.1874 2.9968 -0.5987 C 0 0 0 0 0 0 -1.5993 3.6906 0.4789 C 0 0 0 0 0 0 -2.2639 4.7796 1.0700 C 0 0 0 0 0 0 -3.5357 5.1761 0.6038 C 0 0 0 0 0 0 -4.1365 4.4932 -0.4761 C 0 0 0 0 0 0 -3.4573 3.3961 -1.0628 C 0 0 0 0 0 0 -5.3810 4.9342 -0.8787 O 0 0 0 0 0 0 -5.9477 4.3580 -2.0469 C 0 0 0 0 0 0 -4.2080 6.2436 1.1530 O 0 0 0 0 0 0 -4.4049 6.2208 2.5700 C 0 0 0 0 0 0 -5.6651 5.4243 2.9347 C 0 0 0 0 0 0 -5.9027 5.1872 4.1174 O 0 0 0 0 0 0 -6.4493 5.0515 1.9086 N 0 0 0 0 0 0 -7.6715 4.3290 1.9078 C 0 0 0 0 0 0 -8.4556 4.3923 0.7361 C 0 0 0 0 0 0 -9.6716 3.6869 0.6505 C 0 0 0 0 0 0 -10.1109 2.9064 1.7349 C 0 0 0 0 0 0 -9.3330 2.8297 2.9040 C 0 0 0 0 0 0 -8.1163 3.5342 2.9926 C 0 0 0 0 0 0 -11.2782 2.2274 1.6506 F 0 0 0 0 0 0 0.1423 0.3777 -2.2003 C 0 0 0 0 0 0 -0.5715 -0.6247 -2.1938 O 0 0 0 0 0 0 1.3962 0.2656 -2.6408 N 0 0 0 0 0 0 2.3392 1.2272 -2.7283 C 0 0 0 0 0 0 3.8404 0.7642 -3.2965 S 0 0 0 0 0 0 3.8348 3.3504 -1.8593 H 0 0 0 0 0 0 3.2413 3.7409 -3.4770 H 0 0 0 0 0 0 2.6131 4.5590 -2.0731 H 0 0 0 0 0 0 -2.1479 0.9447 -1.1698 H 0 0 0 0 0 0 -0.6280 3.3999 0.8512 H 0 0 0 0 0 0 -1.7801 5.3153 1.8726 H 0 0 0 0 0 0 -3.8956 2.8427 -1.8786 H 0 0 0 0 0 0 -6.1782 3.3025 -1.8964 H 0 0 0 0 0 0 -6.8813 4.8676 -2.2843 H 0 0 0 0 0 0 -5.2873 4.4664 -2.9086 H 0 0 0 0 0 0 -3.5522 5.8269 3.1223 H 0 0 0 0 0 0 -4.5443 7.2472 2.9095 H 0 0 0 0 0 0 -6.0985 5.3526 1.0055 H 0 0 0 0 0 0 -8.1338 4.9900 -0.1038 H 0 0 0 0 0 0 -10.2720 3.7424 -0.2451 H 0 0 0 0 0 0 -9.6705 2.2265 3.7334 H 0 0 0 0 0 0 -7.5389 3.4425 3.9002 H 0 0 0 0 0 0 1.6779 -0.6557 -2.9385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 M END > ZINC04466368 > -13.3674 > 0.000124894 > 1 > ZINC04466368-5536 $$$$ ZINC04467518 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4068 1.4375 0.4462 C 0 0 0 0 0 0 -0.5392 1.9455 1.7660 O 0 0 0 0 0 0 0.5779 1.9548 2.5784 C 0 0 0 0 0 0 1.8377 1.4305 2.1964 C 0 0 0 0 0 0 2.9269 1.4732 3.0866 C 0 0 0 0 0 0 2.7691 2.0361 4.3653 C 0 0 0 0 0 0 1.5233 2.5599 4.7561 C 0 0 0 0 0 0 0.4250 2.5249 3.8625 C 0 0 0 0 0 0 -0.8747 3.0199 4.1536 N 0 0 0 0 0 0 -1.3403 3.6923 5.2250 C 0 0 0 0 0 0 -0.6283 4.0197 6.1718 O 0 0 0 0 0 0 -2.7635 4.0179 5.1243 C 0 0 0 0 0 0 -3.6043 4.1559 6.1780 C 0 0 0 0 0 0 -3.4194 3.9469 7.5965 C 0 0 0 0 0 0 -2.4796 3.1341 8.3080 C 0 0 0 0 0 0 -2.6372 3.1825 9.6223 N 0 0 0 0 0 0 -3.6517 4.0468 9.7928 N 0 0 0 0 0 0 -3.9765 4.3129 10.7124 H 0 0 0 0 0 0 -4.1434 4.5322 8.6038 C 0 0 0 0 0 0 -5.2356 5.5001 8.5852 C 0 0 0 0 0 0 -5.1668 6.6423 7.7576 C 0 0 0 0 0 0 -6.2174 7.5810 7.7404 C 0 0 0 0 0 0 -7.3485 7.3856 8.5540 C 0 0 0 0 0 0 -7.4270 6.2523 9.3843 C 0 0 0 0 0 0 -6.3746 5.3153 9.4005 C 0 0 0 0 0 0 -8.7682 8.6504 8.5324 Br 0 0 0 0 0 0 -3.2792 4.2332 3.8108 C 0 0 0 0 0 0 -3.7154 4.3695 2.7474 N 0 0 0 0 0 0 -0.1330 0.3817 0.4510 H 0 0 0 0 0 0 0.3314 2.0009 -0.1263 H 0 0 0 0 0 0 -1.3621 1.5273 -0.0710 H 0 0 0 0 0 0 1.9958 0.9874 1.2254 H 0 0 0 0 0 0 3.8846 1.0712 2.7889 H 0 0 0 0 0 0 3.6037 2.0669 5.0511 H 0 0 0 0 0 0 1.4425 2.9781 5.7474 H 0 0 0 0 0 0 -1.5231 2.8289 3.4021 H 0 0 0 0 0 0 -4.6075 4.4387 5.8920 H 0 0 0 0 0 0 -1.7067 2.4892 7.9154 H 0 0 0 0 0 0 -4.2970 6.8053 7.1373 H 0 0 0 0 0 0 -6.1567 8.4533 7.1060 H 0 0 0 0 0 0 -8.2979 6.1032 10.0059 H 0 0 0 0 0 0 -6.4517 4.4434 10.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 28 3 0 0 0 M END > ZINC04467518 > 28.6907 > 0.000150472 > 1 > ZINC04467518-5537 $$$$ ZINC04467554 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0329 5.5902 1.8713 C 0 0 0 0 0 0 -1.0481 4.8761 0.6428 O 0 0 0 0 0 0 0.1658 4.4793 0.1200 C 0 0 0 0 0 0 1.4174 4.9708 0.5569 C 0 0 0 0 0 0 2.6176 4.4796 0.0000 C 0 0 0 0 0 0 2.5609 3.5260 -1.0364 C 0 0 0 0 0 0 1.3173 3.0376 -1.5079 C 0 0 0 0 0 0 0.1324 3.5252 -0.9148 C 0 0 0 0 0 0 -1.0877 3.0786 -1.3247 O 0 0 0 0 0 0 1.1892 2.1038 -2.5158 O 0 0 0 0 0 0 2.3671 1.5940 -3.1207 C 0 0 0 0 0 0 3.9333 4.9758 0.4454 C 0 0 0 0 0 0 4.4732 5.0807 1.6941 C 0 0 0 0 0 0 3.8201 4.5606 2.9007 C 0 0 0 0 0 0 2.8044 3.7656 2.8952 N 0 0 0 0 0 0 4.4521 4.9566 4.0900 N 0 0 0 0 0 0 3.9157 4.8113 5.3831 C 0 0 0 0 0 0 4.7864 5.0405 6.3703 C 0 0 0 0 0 0 6.3486 5.5748 5.8215 S 0 0 0 0 0 0 5.7312 5.5126 4.1136 C 0 0 0 0 0 0 6.3705 5.9161 3.0625 N 0 0 0 0 0 0 5.7684 5.8059 1.8065 C 0 0 0 0 0 0 6.3363 6.2910 0.8275 O 0 0 0 0 0 0 2.5247 4.4358 5.7094 C 0 0 0 0 0 0 1.4606 5.2932 5.3554 C 0 0 0 0 0 0 0.1364 4.9484 5.6902 C 0 0 0 0 0 0 -0.1257 3.7489 6.3810 C 0 0 0 0 0 0 0.9357 2.8944 6.7389 C 0 0 0 0 0 0 2.2611 3.2380 6.4069 C 0 0 0 0 0 0 -0.6131 6.5888 1.7453 H 0 0 0 0 0 0 -2.0541 5.7064 2.2340 H 0 0 0 0 0 0 -0.4697 5.0564 2.6389 H 0 0 0 0 0 0 1.4784 5.7200 1.3320 H 0 0 0 0 0 0 3.4903 3.1773 -1.4596 H 0 0 0 0 0 0 -1.7529 3.5146 -0.8122 H 0 0 0 0 0 0 2.9423 2.3853 -3.6031 H 0 0 0 0 0 0 2.9966 1.0774 -2.3950 H 0 0 0 0 0 0 2.0912 0.8724 -3.8895 H 0 0 0 0 0 0 4.4888 5.3963 -0.3817 H 0 0 0 0 0 0 2.5130 3.5773 1.9428 H 0 0 0 0 0 0 4.5719 4.9765 7.4268 H 0 0 0 0 0 0 1.6604 6.2108 4.8222 H 0 0 0 0 0 0 -0.6785 5.6019 5.4155 H 0 0 0 0 0 0 -1.1417 3.4819 6.6340 H 0 0 0 0 0 0 0.7331 1.9725 7.2644 H 0 0 0 0 0 0 3.0716 2.5769 6.6769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04467554 > 53.6677 > 5.6445e-05 > 1 > ZINC04467554-5538 $$$$ ZINC04467756 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.5205 5.9744 0.8821 C 0 0 0 0 0 0 10.5875 4.7838 0.7985 C 0 0 0 0 0 0 11.1107 3.4761 0.7668 C 0 0 0 0 0 0 10.2401 2.3731 0.6918 C 0 0 0 0 0 0 8.8467 2.5704 0.6424 C 0 0 0 0 0 0 8.3111 3.8811 0.6596 C 0 0 0 0 0 0 9.1924 4.9804 0.7464 C 0 0 0 0 0 0 6.9211 4.1777 0.6291 N 0 0 0 0 0 0 5.8634 3.4155 0.2900 C 0 0 0 0 0 0 5.9968 2.2436 -0.0694 O 0 0 0 0 0 0 4.5467 4.0847 0.3794 C 0 0 0 0 0 0 3.4746 3.2969 0.1413 C 0 0 0 0 0 0 2.1047 3.7872 0.1856 C 0 0 0 0 0 0 0.9622 2.9890 -0.0544 C 0 0 0 0 0 0 -0.2983 3.6226 0.0298 C 0 0 0 0 0 0 -0.4567 4.9302 0.3240 N 0 0 0 0 0 0 0.6432 5.6715 0.5478 C 0 0 0 0 0 0 1.9472 5.1468 0.4917 C 0 0 0 0 0 0 3.0220 5.9693 0.7333 O 0 0 0 0 0 0 4.3446 5.5540 0.7049 C 0 0 0 0 0 0 5.2864 6.3856 0.9349 N 0 0 0 0 0 0 4.9908 7.7140 1.2447 C 0 0 0 0 0 0 5.4254 8.7330 0.3718 C 0 0 0 0 0 0 5.1573 10.0840 0.6664 C 0 0 0 0 0 0 4.4627 10.4248 1.8416 C 0 0 0 0 0 0 4.0402 9.4154 2.7259 C 0 0 0 0 0 0 4.3080 8.0641 2.4332 C 0 0 0 0 0 0 4.2043 11.7227 2.1231 F 0 0 0 0 0 0 0.4106 7.1324 0.8715 C 0 0 0 0 0 0 1.0924 1.5067 -0.3913 C 0 0 0 0 0 0 -0.1354 0.8380 -0.5934 O 0 0 0 0 0 0 11.7669 6.3300 -0.1186 H 0 0 0 0 0 0 11.0586 6.7933 1.4344 H 0 0 0 0 0 0 12.4480 5.7088 1.3903 H 0 0 0 0 0 0 12.1783 3.3125 0.8029 H 0 0 0 0 0 0 10.6404 1.3700 0.6742 H 0 0 0 0 0 0 8.2131 1.6979 0.5987 H 0 0 0 0 0 0 8.7990 5.9869 0.7693 H 0 0 0 0 0 0 6.6767 5.1385 0.8488 H 0 0 0 0 0 0 3.6066 2.2514 -0.0934 H 0 0 0 0 0 0 -1.2149 3.0778 -0.1411 H 0 0 0 0 0 0 5.9622 8.4817 -0.5315 H 0 0 0 0 0 0 5.4845 10.8626 -0.0063 H 0 0 0 0 0 0 3.5140 9.6823 3.6302 H 0 0 0 0 0 0 3.9847 7.2987 3.1237 H 0 0 0 0 0 0 0.9036 7.7632 0.1321 H 0 0 0 0 0 0 -0.6524 7.3754 0.8753 H 0 0 0 0 0 0 0.8202 7.3692 1.8532 H 0 0 0 0 0 0 1.6263 1.0045 0.4167 H 0 0 0 0 0 0 1.6942 1.4002 -1.2951 H 0 0 0 0 0 0 0.0376 -0.0696 -0.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04467756 > -2.11292 > 5.44437e-05 > 1 > ZINC04467756-5539 $$$$ ZINC04467765 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0453 3.1887 0.2252 C 0 0 0 0 0 0 -0.9375 2.1907 0.4869 C 0 0 0 0 0 0 0.3604 2.6261 0.8138 C 0 0 0 0 0 0 1.3488 1.6576 1.0476 C 0 0 0 0 0 0 2.6813 2.1692 1.3333 C 0 0 0 0 0 0 2.9782 3.4837 1.2630 C 0 0 0 0 0 0 1.9220 4.4755 0.7951 C 0 0 0 0 0 0 2.0187 5.6880 0.3974 N 0 0 0 0 0 0 3.2031 6.3359 0.0425 C 0 0 0 0 0 0 3.5334 7.5499 0.6804 C 0 0 0 0 0 0 4.7171 8.2346 0.3424 C 0 0 0 0 0 0 5.5701 7.7189 -0.6519 C 0 0 0 0 0 0 5.2295 6.5266 -1.3185 C 0 0 0 0 0 0 4.0446 5.8436 -0.9824 C 0 0 0 0 0 0 0.6402 3.9704 0.9158 O 0 0 0 0 0 0 4.3811 3.8094 1.5108 C 0 0 0 0 0 0 5.3262 3.1257 1.1138 O 0 0 0 0 0 0 4.5379 4.8679 2.3279 N 0 0 0 0 0 0 5.7366 5.5425 2.6840 C 0 0 0 0 0 0 5.7225 6.3241 3.8587 C 0 0 0 0 0 0 6.8639 7.0559 4.2397 C 0 0 0 0 0 0 8.0235 7.0253 3.4430 C 0 0 0 0 0 0 8.0427 6.2600 2.2596 C 0 0 0 0 0 0 6.9043 5.5218 1.8825 C 0 0 0 0 0 0 9.4486 6.2332 1.2577 Cl 0 0 0 0 0 0 9.1102 7.7412 3.8179 F 0 0 0 0 0 0 1.0149 0.2887 0.9489 C 0 0 0 0 0 0 -0.3178 -0.0335 0.6197 C 0 0 0 0 0 0 -1.2731 0.8896 0.3880 N 0 0 0 0 0 0 2.0339 -0.8197 1.1544 C 0 0 0 0 0 0 2.5282 -0.8662 2.4769 O 0 0 0 0 0 0 -2.2359 3.7792 1.1210 H 0 0 0 0 0 0 -1.7578 3.8661 -0.5788 H 0 0 0 0 0 0 -2.9717 2.6903 -0.0614 H 0 0 0 0 0 0 3.4357 1.4513 1.6229 H 0 0 0 0 0 0 2.8796 7.9581 1.4373 H 0 0 0 0 0 0 4.9685 9.1580 0.8432 H 0 0 0 0 0 0 6.4793 8.2425 -0.9111 H 0 0 0 0 0 0 5.8759 6.1359 -2.0910 H 0 0 0 0 0 0 3.7923 4.9347 -1.5096 H 0 0 0 0 0 0 3.6851 5.2712 2.6831 H 0 0 0 0 0 0 4.8393 6.3679 4.4797 H 0 0 0 0 0 0 6.8544 7.6490 5.1418 H 0 0 0 0 0 0 6.9407 4.9638 0.9588 H 0 0 0 0 0 0 -0.6283 -1.0638 0.5266 H 0 0 0 0 0 0 1.5890 -1.7861 0.9120 H 0 0 0 0 0 0 2.8646 -0.6762 0.4617 H 0 0 0 0 0 0 3.1364 -1.5877 2.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 29 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC04467765 > 11.8766 > 0.000128979 > 1 > ZINC04467765-5540 $$$$ ZINC04467768 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.4369 3.0370 3.0256 C 0 0 0 0 0 0 -0.4448 1.8996 2.9096 C 0 0 0 0 0 0 0.9256 2.1555 2.7231 C 0 0 0 0 0 0 1.7998 1.0629 2.6243 C 0 0 0 0 0 0 3.1991 1.3951 2.3909 C 0 0 0 0 0 0 3.6122 2.6589 2.1527 C 0 0 0 0 0 0 2.5843 3.7781 2.0430 C 0 0 0 0 0 0 2.6659 4.9605 1.5619 N 0 0 0 0 0 0 3.6977 5.4422 0.7557 C 0 0 0 0 0 0 4.3728 6.6173 1.1462 C 0 0 0 0 0 0 5.4202 7.1331 0.3589 C 0 0 0 0 0 0 5.7857 6.4877 -0.8376 C 0 0 0 0 0 0 5.0913 5.3358 -1.2537 C 0 0 0 0 0 0 4.0427 4.8211 -0.4673 C 0 0 0 0 0 0 1.3913 3.4492 2.6594 O 0 0 0 0 0 0 5.0410 2.7906 1.8627 C 0 0 0 0 0 0 5.6904 1.9436 1.2470 O 0 0 0 0 0 0 5.6001 3.8642 2.4480 N 0 0 0 0 0 0 6.9218 4.3818 2.3527 C 0 0 0 0 0 0 7.8900 3.9252 1.4241 C 0 0 0 0 0 0 9.1684 4.5145 1.3810 C 0 0 0 0 0 0 9.4926 5.5670 2.2570 C 0 0 0 0 0 0 8.5330 6.0333 3.1746 C 0 0 0 0 0 0 7.2536 5.4473 3.2209 C 0 0 0 0 0 0 6.0922 6.0518 4.3512 Cl 0 0 0 0 0 0 1.2886 -0.2521 2.7083 C 0 0 0 0 0 0 -0.1048 -0.3906 2.9009 C 0 0 0 0 0 0 -0.9519 0.6561 2.9989 N 0 0 0 0 0 0 2.2076 -1.4628 2.5849 C 0 0 0 0 0 0 1.5538 -2.7112 2.6828 O 0 0 0 0 0 0 -1.2124 3.6412 3.9042 H 0 0 0 0 0 0 -1.3797 3.6760 2.1445 H 0 0 0 0 0 0 -2.4587 2.6670 3.1146 H 0 0 0 0 0 0 3.9143 0.5859 2.4228 H 0 0 0 0 0 0 4.0962 7.1215 2.0612 H 0 0 0 0 0 0 5.9419 8.0250 0.6740 H 0 0 0 0 0 0 6.5904 6.8821 -1.4412 H 0 0 0 0 0 0 5.3606 4.8468 -2.1785 H 0 0 0 0 0 0 3.5133 3.9413 -0.8038 H 0 0 0 0 0 0 4.9763 4.4401 2.9950 H 0 0 0 0 0 0 7.6757 3.1331 0.7233 H 0 0 0 0 0 0 9.8993 4.1585 0.6690 H 0 0 0 0 0 0 10.4735 6.0189 2.2219 H 0 0 0 0 0 0 8.7756 6.8449 3.8446 H 0 0 0 0 0 0 -0.5684 -1.3631 2.9748 H 0 0 0 0 0 0 2.7239 -1.4189 1.6247 H 0 0 0 0 0 0 2.9678 -1.4122 3.3657 H 0 0 0 0 0 0 2.1920 -3.4033 2.5830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04467768 > 5.78426 > 0.000126172 > 1 > ZINC04467768-5541 $$$$ ZINC04468278 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.5688 -9.1324 0.6724 C 0 0 0 0 0 0 6.5848 -9.5031 -0.3419 N 0 0 0 0 0 0 7.0551 -10.5011 -1.2998 C 0 0 0 0 0 0 5.3372 -8.9662 -0.3899 C 0 0 0 0 0 0 4.8102 -8.2482 0.7091 C 0 0 0 0 0 0 3.5179 -7.6909 0.6594 C 0 0 0 0 0 0 2.7134 -7.8377 -0.4906 C 0 0 0 0 0 0 3.2335 -8.5522 -1.5878 C 0 0 0 0 0 0 4.5257 -9.1097 -1.5395 C 0 0 0 0 0 0 1.3653 -7.2550 -0.6089 C 0 0 0 0 0 0 0.8910 -6.1129 -0.0653 C 0 0 0 0 0 0 -0.4891 -5.6856 -0.2405 C 0 0 0 0 0 0 -1.3640 -6.2952 -0.8515 O 0 0 0 0 0 0 -0.7262 -4.5179 0.3515 N 0 0 0 0 0 0 0.2900 -3.8680 1.0168 C 0 0 0 0 0 0 0.1406 -2.7282 1.6164 N 0 0 0 0 0 0 -1.1946 -2.2032 1.5140 N 0 0 0 0 0 0 -1.3214 -0.9314 1.5699 C 0 0 0 0 0 0 -0.3137 0.1364 1.8446 C 0 0 0 0 0 0 0.6923 -0.0386 2.8256 C 0 0 0 0 0 0 1.6287 0.9764 3.0989 C 0 0 0 0 0 0 1.5657 2.1937 2.3991 C 0 0 0 0 0 0 0.5624 2.3943 1.4341 C 0 0 0 0 0 0 -0.3773 1.3787 1.1590 C 0 0 0 0 0 0 -1.3398 1.6238 0.2180 O 0 0 0 0 0 0 1.7629 -4.8902 0.8703 S 0 0 0 0 0 0 7.3383 -9.6166 1.6222 H 0 0 0 0 0 0 8.5813 -9.4191 0.3855 H 0 0 0 0 0 0 7.5766 -8.0527 0.8286 H 0 0 0 0 0 0 6.2878 -11.2547 -1.4825 H 0 0 0 0 0 0 7.3074 -10.0285 -2.2498 H 0 0 0 0 0 0 7.9396 -11.0289 -0.9411 H 0 0 0 0 0 0 5.3815 -8.1238 1.6156 H 0 0 0 0 0 0 3.1477 -7.1723 1.5294 H 0 0 0 0 0 0 2.6427 -8.6718 -2.4842 H 0 0 0 0 0 0 4.8832 -9.6384 -2.4092 H 0 0 0 0 0 0 0.6654 -7.8620 -1.1685 H 0 0 0 0 0 0 -1.6387 -4.0936 0.3240 H 0 0 0 0 0 0 -2.3232 -0.5352 1.3833 H 0 0 0 0 0 0 0.7453 -0.9620 3.3836 H 0 0 0 0 0 0 2.3917 0.8192 3.8479 H 0 0 0 0 0 0 2.2828 2.9749 2.6067 H 0 0 0 0 0 0 0.5227 3.3381 0.9107 H 0 0 0 0 0 0 -1.2573 2.4664 -0.2017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC04468278 > 4.97659 > 6.94138e-05 > 1 > ZINC04468278-5542 $$$$ ZINC04468411 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.9161 4.8499 -1.6405 C 0 0 0 0 0 0 6.9369 5.2242 -0.6827 O 0 0 0 0 0 0 5.8767 4.3706 -0.4709 C 0 0 0 0 0 0 4.9241 4.7614 0.4890 C 0 0 0 0 0 0 3.8068 3.9520 0.7705 C 0 0 0 0 0 0 3.6205 2.7255 0.0962 C 0 0 0 0 0 0 4.5739 2.3327 -0.8655 C 0 0 0 0 0 0 5.6915 3.1417 -1.1495 C 0 0 0 0 0 0 2.4592 1.8486 0.3289 C 0 0 0 0 0 0 1.2014 2.1910 0.6809 C 0 0 0 0 0 0 0.1541 1.2031 0.9168 C 0 0 0 0 0 0 0.2803 -0.0172 0.8566 O 0 0 0 0 0 0 -1.0115 1.7856 1.2189 N 0 0 0 0 0 0 -1.8381 1.2327 1.4103 H 0 0 0 0 0 0 -1.0861 3.1676 1.2606 C 0 0 0 0 0 0 -2.1752 3.9089 1.5460 C 0 0 0 0 0 0 -3.5130 3.4031 1.8711 C 0 0 0 0 0 0 -3.8575 2.1086 1.9169 N 0 0 0 0 0 0 -5.2054 2.0775 2.2562 N 0 0 0 0 0 0 -5.5806 3.3523 2.3937 C 0 0 0 0 0 0 -4.5599 4.1913 2.1640 N 0 0 0 0 0 0 -4.5868 5.5994 2.2215 C 0 0 0 0 0 0 -4.0813 6.2673 3.3568 C 0 0 0 0 0 0 -4.0973 7.6747 3.4084 C 0 0 0 0 0 0 -4.6173 8.4141 2.3278 C 0 0 0 0 0 0 -5.1228 7.7470 1.1946 C 0 0 0 0 0 0 -5.1079 6.3397 1.1397 C 0 0 0 0 0 0 -7.2536 3.8808 2.8398 S 0 0 0 0 0 0 0.4927 3.7971 0.8738 S 0 0 0 0 0 0 7.4824 4.7529 -2.6367 H 0 0 0 0 0 0 8.6845 5.6213 -1.6896 H 0 0 0 0 0 0 8.4053 3.9145 -1.3657 H 0 0 0 0 0 0 5.0560 5.6936 1.0183 H 0 0 0 0 0 0 3.1117 4.2775 1.5280 H 0 0 0 0 0 0 4.4482 1.4019 -1.3996 H 0 0 0 0 0 0 6.3909 2.7959 -1.8946 H 0 0 0 0 0 0 2.6746 0.7911 0.2492 H 0 0 0 0 0 0 -2.0633 4.9831 1.5325 H 0 0 0 0 0 0 -3.6838 5.7048 4.1898 H 0 0 0 0 0 0 -3.7128 8.1878 4.2783 H 0 0 0 0 0 0 -4.6310 9.4943 2.3693 H 0 0 0 0 0 0 -5.5237 8.3153 0.3675 H 0 0 0 0 0 0 -5.4980 5.8328 0.2684 H 0 0 0 0 0 0 -7.7375 2.6392 2.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04468411 > 19.2594 > 4.7405e-05 > 1 > ZINC04468411-5543 $$$$ ZINC04468450 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.1981 -4.1506 -0.7637 C 0 0 0 0 0 0 5.0912 -2.6470 -0.4618 C 0 0 0 0 0 0 3.6530 -2.1916 -0.1989 C 0 0 0 0 0 0 2.8447 -2.9789 0.2871 O 0 0 0 0 0 0 3.3806 -0.9132 -0.5128 N 0 0 0 0 0 0 2.1568 -0.1974 -0.4001 C 0 0 0 0 0 0 0.8893 -0.8165 -0.2939 C 0 0 0 0 0 0 -0.2794 -0.0356 -0.2070 C 0 0 0 0 0 0 -0.2134 1.3756 -0.2302 C 0 0 0 0 0 0 1.0555 1.9914 -0.3476 C 0 0 0 0 0 0 2.2251 1.2109 -0.4355 C 0 0 0 0 0 0 -1.4794 2.1620 -0.1352 C 0 0 0 0 0 0 -2.5896 1.6322 -0.0505 O 0 0 0 0 0 0 -1.3697 3.6959 -0.1456 C 0 0 0 0 0 0 -2.6943 4.3172 -0.0425 N 0 0 0 0 0 0 -3.3012 4.6078 1.1095 C 0 0 0 0 0 0 -2.8031 4.5489 2.2348 O 0 0 0 0 0 0 -4.7315 5.0648 0.8116 C 0 0 2 0 0 0 -4.6471 5.0572 -0.6385 N 0 0 0 0 0 0 -3.4970 4.5510 -1.0868 C 0 0 0 0 0 0 -3.2252 4.3685 -2.2695 O 0 0 0 0 0 0 -4.9933 6.4975 1.3178 C 0 0 0 0 0 0 -5.7469 4.0527 1.3719 C 0 0 0 0 0 0 -5.9143 3.9240 2.7718 C 0 0 0 0 0 0 -6.8409 3.0089 3.3079 C 0 0 0 0 0 0 -7.6167 2.2082 2.4513 C 0 0 0 0 0 0 -7.4622 2.3230 1.0582 C 0 0 0 0 0 0 -6.5357 3.2380 0.5206 C 0 0 0 0 0 0 -8.7537 1.0893 3.1064 Cl 0 0 0 0 0 0 4.5834 -4.4260 -1.6215 H 0 0 0 0 0 0 6.2270 -4.4334 -0.9847 H 0 0 0 0 0 0 4.8658 -4.7484 0.0864 H 0 0 0 0 0 0 5.5052 -2.0843 -1.2991 H 0 0 0 0 0 0 5.6932 -2.4043 0.4142 H 0 0 0 0 0 0 4.1683 -0.3768 -0.8360 H 0 0 0 0 0 0 0.7845 -1.8913 -0.2839 H 0 0 0 0 0 0 -1.2358 -0.5337 -0.1229 H 0 0 0 0 0 0 1.1586 3.0655 -0.3726 H 0 0 0 0 0 0 3.1794 1.7094 -0.5237 H 0 0 0 0 0 0 -0.7385 4.0172 0.6840 H 0 0 0 0 0 0 -0.8813 4.0154 -1.0671 H 0 0 0 0 0 0 -5.4145 5.2966 -1.2440 H 0 0 0 0 0 0 -4.2692 7.2058 0.9130 H 0 0 0 0 0 0 -5.9882 6.8395 1.0322 H 0 0 0 0 0 0 -4.9244 6.5594 2.4042 H 0 0 0 0 0 0 -5.3195 4.5192 3.4501 H 0 0 0 0 0 0 -6.9544 2.9167 4.3781 H 0 0 0 0 0 0 -8.0550 1.7033 0.4015 H 0 0 0 0 0 0 -6.4430 3.2896 -0.5538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04468450 > 18_S_19_16_23_22 > -15.3023 > 9.85063e-05 > 1 > 18_S_19_16_23_22 > 18_S_19_16_23_22 > ZINC04468450-5544 $$$$ ZINC04468490 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0836 -0.0442 1.3762 C 0 0 0 0 0 0 -2.5834 0.0403 1.0903 C 0 0 0 0 0 0 -2.2307 1.4104 0.9666 O 0 0 0 0 0 0 -0.9117 1.7286 0.7038 C 0 0 0 0 0 0 0.1185 0.7671 0.5504 C 0 0 0 0 0 0 1.4392 1.1729 0.2826 C 0 0 0 0 0 0 1.7452 2.5400 0.1649 C 0 0 0 0 0 0 0.7317 3.5040 0.3152 C 0 0 0 0 0 0 -0.5988 3.1021 0.5858 C 0 0 0 0 0 0 -1.6911 3.9943 0.7529 N 0 0 0 0 0 0 -1.7402 5.3346 0.7221 C 0 0 0 0 0 0 -0.7706 6.0686 0.5324 O 0 0 0 0 0 0 -3.1280 5.9417 0.9486 C 0 0 0 0 0 0 -3.0899 7.3991 0.8173 N 0 0 0 0 0 0 -3.3933 8.0590 -0.3009 C 0 0 0 0 0 0 -3.7464 7.5650 -1.3733 O 0 0 0 0 0 0 -3.3019 9.5618 -0.0265 C 0 0 2 0 0 0 -3.1073 9.4882 1.4103 N 0 0 0 0 0 0 -2.9505 8.2379 1.8490 C 0 0 0 0 0 0 -2.7627 7.9295 3.0220 O 0 0 0 0 0 0 -4.6259 10.2855 -0.3431 C 0 0 0 0 0 0 -2.1081 10.1761 -0.7788 C 0 0 0 0 0 0 -2.1320 10.2558 -2.1919 C 0 0 0 0 0 0 -1.0544 10.8197 -2.9020 C 0 0 0 0 0 0 0.0641 11.3149 -2.2087 C 0 0 0 0 0 0 0.1033 11.2437 -0.8047 C 0 0 0 0 0 0 -0.9740 10.6798 -0.0932 C 0 0 0 0 0 0 1.3833 12.0079 -3.0769 Cl 0 0 0 0 0 0 -4.4028 -1.0814 1.4797 H 0 0 0 0 0 0 -4.3353 0.4772 2.3000 H 0 0 0 0 0 0 -4.6613 0.4048 0.5681 H 0 0 0 0 0 0 -2.3551 -0.4973 0.1686 H 0 0 0 0 0 0 -2.0279 -0.4247 1.9063 H 0 0 0 0 0 0 -0.0766 -0.2906 0.6330 H 0 0 0 0 0 0 2.2191 0.4342 0.1667 H 0 0 0 0 0 0 2.7583 2.8540 -0.0414 H 0 0 0 0 0 0 1.0046 4.5432 0.2168 H 0 0 0 0 0 0 -2.5628 3.5162 0.9245 H 0 0 0 0 0 0 -3.8289 5.5111 0.2315 H 0 0 0 0 0 0 -3.4825 5.6563 1.9404 H 0 0 0 0 0 0 -3.0427 10.2937 2.0095 H 0 0 0 0 0 0 -5.4656 9.8388 0.1909 H 0 0 0 0 0 0 -4.5753 11.3379 -0.0637 H 0 0 0 0 0 0 -4.8644 10.2391 -1.4061 H 0 0 0 0 0 0 -2.9763 9.8700 -2.7456 H 0 0 0 0 0 0 -1.0829 10.8688 -3.9806 H 0 0 0 0 0 0 0.9652 11.6200 -0.2734 H 0 0 0 0 0 0 -0.9030 10.6372 0.9833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04468490 > 17_S_18_15_22_21 > -38.5224 > 0.000161183 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC04468490-5545 $$$$ ZINC04468495 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1829 8.7987 4.3675 C 0 0 0 0 0 0 1.2712 8.2059 3.4642 C 0 0 0 0 0 0 1.7528 6.8460 3.9522 C 0 0 0 0 0 0 2.9355 6.7903 4.7186 C 0 0 0 0 0 0 3.4149 5.5616 5.2051 C 0 0 0 0 0 0 2.7100 4.3762 4.9341 C 0 0 0 0 0 0 1.5220 4.4080 4.1756 C 0 0 0 0 0 0 1.0464 5.6460 3.6697 C 0 0 0 0 0 0 -0.1688 5.6744 2.9443 N 0 0 0 0 0 0 -0.2669 5.7248 1.6094 C 0 0 0 0 0 0 0.6935 5.8732 0.8572 O 0 0 0 0 0 0 -1.6684 5.5797 1.0239 C 0 0 0 0 0 0 -1.6985 4.3858 0.1820 N 0 0 0 0 0 0 -1.9893 3.1682 0.6403 C 0 0 0 0 0 0 -2.2389 2.8691 1.8101 O 0 0 0 0 0 0 -1.9887 2.1859 -0.5308 C 0 0 2 0 0 0 -1.8150 3.1522 -1.5998 N 0 0 0 0 0 0 -1.6345 4.3972 -1.1544 C 0 0 0 0 0 0 -1.4858 5.3775 -1.8757 O 0 0 0 0 0 0 -3.3504 1.4769 -0.6867 C 0 0 0 0 0 0 -0.8104 1.2057 -0.3876 C 0 0 0 0 0 0 -0.9007 0.1155 0.5114 C 0 0 0 0 0 0 0.1699 -0.7869 0.6623 C 0 0 0 0 0 0 1.3515 -0.6093 -0.0788 C 0 0 0 0 0 0 1.4594 0.4711 -0.9723 C 0 0 0 0 0 0 0.3875 1.3717 -1.1278 C 0 0 0 0 0 0 2.6655 -1.7091 0.1129 Cl 0 0 0 0 0 0 0.8027 3.0932 3.9025 C 0 0 0 0 0 0 1.3043 2.4168 2.6214 C 0 0 0 0 0 0 0.5470 8.9236 5.3876 H 0 0 0 0 0 0 -0.1337 9.7762 4.0036 H 0 0 0 0 0 0 -0.6960 8.1554 4.4026 H 0 0 0 0 0 0 2.1190 8.8905 3.4226 H 0 0 0 0 0 0 0.9154 8.1328 2.4373 H 0 0 0 0 0 0 3.4828 7.6952 4.9384 H 0 0 0 0 0 0 4.3248 5.5286 5.7867 H 0 0 0 0 0 0 3.0888 3.4366 5.3090 H 0 0 0 0 0 0 -1.0026 5.4393 3.4575 H 0 0 0 0 0 0 -1.8956 6.4760 0.4443 H 0 0 0 0 0 0 -2.4216 5.5203 1.8111 H 0 0 0 0 0 0 -1.8037 2.9120 -2.5772 H 0 0 0 0 0 0 -4.1610 2.1940 -0.8228 H 0 0 0 0 0 0 -3.3497 0.8105 -1.5495 H 0 0 0 0 0 0 -3.6044 0.8819 0.1905 H 0 0 0 0 0 0 -1.7876 -0.0314 1.1101 H 0 0 0 0 0 0 0.0901 -1.6123 1.3544 H 0 0 0 0 0 0 2.3701 0.6112 -1.5362 H 0 0 0 0 0 0 0.5142 2.1949 -1.8154 H 0 0 0 0 0 0 0.9570 2.4235 4.7491 H 0 0 0 0 0 0 -0.2749 3.2462 3.8471 H 0 0 0 0 0 0 1.1406 3.0480 1.7477 H 0 0 0 0 0 0 2.3717 2.2032 2.6795 H 0 0 0 0 0 0 0.7845 1.4748 2.4534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04468495 > 16_S_17_14_21_20 > -33.9254 > 9.19602e-05 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC04468495-5546 $$$$ ZINC04468536 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4582 16.2307 -0.3424 C 0 0 0 0 0 0 2.8828 14.7522 -0.4274 C 0 0 0 0 0 0 3.9023 14.4874 0.7010 C 0 0 0 0 0 0 3.5924 14.4984 -1.7714 C 0 0 0 0 0 0 1.6360 13.8559 -0.3280 C 0 0 0 0 0 0 0.6131 13.9716 -1.3011 C 0 0 0 0 0 0 -0.5380 13.1576 -1.2135 C 0 0 0 0 0 0 -0.6650 12.2556 -0.2082 N 0 3 0 0 0 0 0.2811 12.1304 0.7572 C 0 0 0 0 0 0 1.4537 12.9183 0.7207 C 0 0 0 0 0 0 -1.8394 11.4331 -0.1521 C 0 0 0 0 0 0 -1.8265 10.0463 -0.1197 C 0 0 0 0 0 0 -3.5178 9.5762 0.0243 S 0 0 0 0 0 0 -4.0415 11.3116 -0.0036 C 0 0 0 0 0 0 -5.2297 11.5799 0.0690 O 0 0 0 0 0 0 -2.9949 12.1173 -0.1080 N 0 5 0 0 0 0 -0.6335 9.2092 -0.2317 C 0 0 0 0 0 0 -0.5263 7.9284 -0.2175 N 0 0 0 0 0 0 -1.6538 7.1904 -0.0728 N 0 0 0 0 0 0 -1.7335 5.8385 -0.0405 C 0 0 0 0 0 0 -3.1997 5.0881 0.1812 S 0 0 0 0 0 0 -0.5082 5.2631 -0.1753 N 0 0 0 0 0 0 -0.1459 3.8905 -0.2021 C 0 0 0 0 0 0 -0.8092 2.9474 -1.0205 C 0 0 0 0 0 0 -0.3788 1.6068 -1.0509 C 0 0 0 0 0 0 0.7267 1.2029 -0.2781 C 0 0 0 0 0 0 1.4053 2.1430 0.5208 C 0 0 0 0 0 0 0.9750 3.4840 0.5519 C 0 0 0 0 0 0 1.9356 16.4389 0.5922 H 0 0 0 0 0 0 3.3215 16.8959 -0.3866 H 0 0 0 0 0 0 1.7947 16.5198 -1.1574 H 0 0 0 0 0 0 4.2662 13.4594 0.6874 H 0 0 0 0 0 0 4.7770 15.1315 0.5996 H 0 0 0 0 0 0 3.4797 14.6888 1.6863 H 0 0 0 0 0 0 2.9624 14.7421 -2.6266 H 0 0 0 0 0 0 4.4957 15.1031 -1.8635 H 0 0 0 0 0 0 3.8900 13.4538 -1.8710 H 0 0 0 0 0 0 0.6926 14.6882 -2.1079 H 0 0 0 0 0 0 -1.3676 13.1997 -1.9065 H 0 0 0 0 0 0 0.0587 11.4165 1.5375 H 0 0 0 0 0 0 2.1829 12.7964 1.5096 H 0 0 0 0 0 0 0.2913 9.7712 -0.3514 H 0 0 0 0 0 0 -2.5048 7.7402 0.0149 H 0 0 0 0 0 0 0.2520 5.9246 -0.1677 H 0 0 0 0 0 0 -1.6520 3.2451 -1.6278 H 0 0 0 0 0 0 -0.8995 0.8901 -1.6691 H 0 0 0 0 0 0 1.0540 0.1733 -0.3005 H 0 0 0 0 0 0 2.2555 1.8348 1.1115 H 0 0 0 0 0 0 1.5031 4.1953 1.1695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M CHG 2 8 1 16 -1 M END > ZINC04468536 > 28.4278 > 8.53646e-05 > 1 > ZINC04468536-5547 $$$$ ZINC04468537 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9184 -1.2802 -1.9653 C 0 0 0 0 0 0 0.6024 -0.5104 -2.1503 C 0 0 0 0 0 0 0.3929 0.6285 -1.1297 C 0 0 2 0 0 0 1.3225 1.1933 -1.1149 H 0 0 0 0 0 0 0.1720 0.1066 0.3006 C 0 0 0 0 0 0 -0.7585 1.5463 -1.5564 C 0 0 0 0 0 0 -2.0476 0.9828 -1.6997 C 0 0 0 0 0 0 -3.1423 1.7690 -2.1005 C 0 0 0 0 0 0 -2.9616 3.1376 -2.3591 C 0 0 0 0 0 0 -1.6879 3.7159 -2.2167 C 0 0 0 0 0 0 -0.5750 2.9320 -1.8254 C 0 0 0 0 0 0 0.7060 3.5207 -1.6371 N 0 0 0 0 0 0 1.2605 4.5506 -2.2967 C 0 0 0 0 0 0 0.7110 5.1685 -3.2084 O 0 0 0 0 0 0 2.6769 4.9318 -1.8568 C 0 0 0 0 0 0 3.3164 5.7865 -2.8576 N 0 0 0 0 0 0 3.4029 7.1146 -2.7713 C 0 0 0 0 0 0 2.9799 7.8218 -1.8551 O 0 0 0 0 0 0 4.1946 7.6349 -3.9735 C 0 0 2 0 0 0 4.6162 6.3504 -4.5035 N 0 0 0 0 0 0 4.0604 5.3194 -3.8650 C 0 0 0 0 0 0 4.2535 4.1390 -4.1409 O 0 0 0 0 0 0 5.4250 8.4562 -3.5396 C 0 0 0 0 0 0 3.2766 8.4219 -4.9255 C 0 0 0 0 0 0 2.7328 9.6622 -4.5136 C 0 0 0 0 0 0 1.8960 10.4042 -5.3696 C 0 0 0 0 0 0 1.5916 9.9174 -6.6531 C 0 0 0 0 0 0 2.1243 8.6871 -7.0779 C 0 0 0 0 0 0 2.9616 7.9439 -6.2226 C 0 0 0 0 0 0 0.5694 10.8263 -7.7034 Cl 0 0 0 0 0 0 2.0434 -2.0214 -2.7553 H 0 0 0 0 0 0 2.7788 -0.6115 -2.0044 H 0 0 0 0 0 0 1.9457 -1.8122 -1.0147 H 0 0 0 0 0 0 -0.2360 -1.2071 -2.1274 H 0 0 0 0 0 0 0.6077 -0.0808 -3.1537 H 0 0 0 0 0 0 1.0231 -0.4750 0.6535 H 0 0 0 0 0 0 0.0344 0.9332 0.9983 H 0 0 0 0 0 0 -0.7112 -0.5291 0.3663 H 0 0 0 0 0 0 -2.2055 -0.0671 -1.5031 H 0 0 0 0 0 0 -4.1204 1.3226 -2.2079 H 0 0 0 0 0 0 -3.7990 3.7484 -2.6633 H 0 0 0 0 0 0 -1.5833 4.7743 -2.4066 H 0 0 0 0 0 0 1.3039 3.0501 -0.9792 H 0 0 0 0 0 0 2.6187 5.4395 -0.8927 H 0 0 0 0 0 0 3.2690 4.0288 -1.6990 H 0 0 0 0 0 0 5.2181 6.2444 -5.3028 H 0 0 0 0 0 0 6.0655 7.8923 -2.8602 H 0 0 0 0 0 0 6.0269 8.7476 -4.4004 H 0 0 0 0 0 0 5.1343 9.3689 -3.0184 H 0 0 0 0 0 0 2.9438 10.0493 -3.5267 H 0 0 0 0 0 0 1.4827 11.3462 -5.0404 H 0 0 0 0 0 0 1.8859 8.3120 -8.0623 H 0 0 0 0 0 0 3.3453 7.0015 -6.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04468537 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > -29.3272 > 0.000159781 > 1 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > 3_S_6_2_5_4 > 19_S_20_17_24_23 > ZINC04468537-5548 $$$$ ZINC04468557 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.4130 13.9323 -1.1915 C 0 0 0 0 0 0 -6.5989 12.4366 -1.4525 C 0 0 0 0 0 0 -6.0260 11.7198 -0.3689 O 0 0 0 0 0 0 -6.0928 10.3438 -0.3863 C 0 0 0 0 0 0 -5.5373 9.6673 0.7175 C 0 0 0 0 0 0 -5.5587 8.2619 0.7901 C 0 0 0 0 0 0 -6.1447 7.5090 -0.2513 C 0 0 0 0 0 0 -6.6990 8.1784 -1.3650 C 0 0 0 0 0 0 -6.6754 9.5848 -1.4317 C 0 0 0 0 0 0 -6.1620 6.0779 -0.1861 N 0 0 0 0 0 0 -5.0797 5.4335 -0.7223 C 0 0 0 0 0 0 -4.1536 6.0746 -1.2382 O 0 0 0 0 0 0 -5.0575 3.9579 -0.6658 C 0 0 0 0 0 0 -4.0417 3.2007 -1.1570 C 0 0 0 0 0 0 -2.8736 3.6394 -1.7815 N 0 0 0 0 0 0 -1.8460 2.9152 -2.2726 C 0 0 0 0 0 0 -1.8006 1.5026 -2.2387 C 0 0 0 0 0 0 -0.6959 0.8094 -2.7700 C 0 0 0 0 0 0 0.3896 1.5158 -3.3400 C 0 0 0 0 0 0 0.3364 2.9242 -3.3825 C 0 0 0 0 0 0 -0.7686 3.6155 -2.8509 C 0 0 0 0 0 0 1.5315 0.8894 -3.9115 N 0 0 0 0 0 0 1.9811 -0.3683 -3.7588 C 0 0 0 0 0 0 1.4591 -1.2219 -3.0478 O 0 0 0 0 0 0 3.2476 -0.7165 -4.5288 C 0 0 0 0 0 0 -6.2065 3.2980 -0.0397 C 0 0 0 0 0 0 -6.3337 2.0797 0.0799 O 0 0 0 0 0 0 -7.1731 4.0914 0.4263 N 0 0 0 0 0 0 -7.2351 5.4405 0.3980 C 0 0 0 0 0 0 -8.5942 6.1463 1.0679 S 0 0 0 0 0 0 -5.3557 14.1848 -1.1093 H 0 0 0 0 0 0 -6.8389 14.5263 -2.0000 H 0 0 0 0 0 0 -6.9014 14.2289 -0.2631 H 0 0 0 0 0 0 -6.1108 12.1645 -2.3896 H 0 0 0 0 0 0 -7.6625 12.2091 -1.5402 H 0 0 0 0 0 0 -5.0902 10.2374 1.5184 H 0 0 0 0 0 0 -5.1257 7.7688 1.6479 H 0 0 0 0 0 0 -7.1471 7.6175 -2.1718 H 0 0 0 0 0 0 -7.1117 10.0574 -2.2976 H 0 0 0 0 0 0 -4.1089 2.1267 -1.0717 H 0 0 0 0 0 0 -2.7801 4.6485 -1.8724 H 0 0 0 0 0 0 -2.5999 0.9176 -1.8135 H 0 0 0 0 0 0 -0.7111 -0.2693 -2.7326 H 0 0 0 0 0 0 1.1455 3.4920 -3.8173 H 0 0 0 0 0 0 -0.7801 4.6949 -2.8915 H 0 0 0 0 0 0 2.1113 1.4830 -4.4816 H 0 0 0 0 0 0 4.0805 -0.0965 -4.1976 H 0 0 0 0 0 0 3.5159 -1.7605 -4.3636 H 0 0 0 0 0 0 3.0995 -0.5706 -5.5987 H 0 0 0 0 0 0 -7.9565 3.6225 0.8540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 M END > ZINC04468557 > 16.3569 > 3.91795e-05 > 1 > ZINC04468557-5549 $$$$ ZINC04468586 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3749 1.0249 0.1921 C 0 0 0 0 0 0 1.0740 1.8041 0.1020 C 0 0 0 0 0 0 -0.1457 1.0991 0.0245 C 0 0 0 0 0 0 -1.3672 1.7927 -0.0639 C 0 0 0 0 0 0 -1.3788 3.1992 -0.0778 C 0 0 0 0 0 0 -0.1687 3.9129 -0.0014 C 0 0 0 0 0 0 1.0636 3.2246 0.0938 C 0 0 0 0 0 0 2.2820 3.9798 0.1638 N 0 0 0 0 0 0 2.8848 4.2707 -1.0306 C 0 0 0 0 0 0 2.3884 3.8915 -2.1006 O 0 0 0 0 0 0 4.1426 5.0439 -0.9983 C 0 0 0 0 0 0 4.8476 5.3816 -2.1099 C 0 0 0 0 0 0 4.5416 5.0855 -3.4385 N 0 0 0 0 0 0 5.2500 5.3523 -4.5558 C 0 0 0 0 0 0 6.5075 5.9980 -4.5460 C 0 0 0 0 0 0 7.1946 6.2439 -5.7504 C 0 0 0 0 0 0 6.6407 5.8419 -6.9888 C 0 0 0 0 0 0 5.3817 5.2071 -6.9963 C 0 0 0 0 0 0 4.6967 4.9614 -5.7914 C 0 0 0 0 0 0 7.2634 6.0702 -8.2470 N 0 0 0 0 0 0 8.5466 6.3608 -8.5229 C 0 0 0 0 0 0 9.4409 6.4628 -7.6883 O 0 0 0 0 0 0 8.8802 6.5516 -9.9961 C 0 0 0 0 0 0 4.6371 5.4566 0.3176 C 0 0 0 0 0 0 5.6646 6.1074 0.5061 O 0 0 0 0 0 0 3.9086 5.0903 1.3739 N 0 0 0 0 0 0 2.7611 4.3781 1.3932 C 0 0 0 0 0 0 2.0892 4.0796 2.8947 S 0 0 0 0 0 0 3.0093 1.2424 -0.6673 H 0 0 0 0 0 0 2.9152 1.2861 1.1019 H 0 0 0 0 0 0 2.1943 -0.0500 0.2098 H 0 0 0 0 0 0 -0.1526 0.0188 0.0324 H 0 0 0 0 0 0 -2.2964 1.2442 -0.1216 H 0 0 0 0 0 0 -2.3163 3.7314 -0.1463 H 0 0 0 0 0 0 -0.1912 4.9926 -0.0128 H 0 0 0 0 0 0 5.7554 5.9541 -1.9932 H 0 0 0 0 0 0 3.6738 4.5737 -3.5820 H 0 0 0 0 0 0 6.9755 6.3180 -3.6293 H 0 0 0 0 0 0 8.1462 6.7506 -5.6952 H 0 0 0 0 0 0 4.9291 4.8945 -7.9256 H 0 0 0 0 0 0 3.7363 4.4679 -5.8259 H 0 0 0 0 0 0 6.6686 5.9584 -9.0516 H 0 0 0 0 0 0 8.2830 7.3564 -10.4245 H 0 0 0 0 0 0 9.9328 6.8111 -10.1151 H 0 0 0 0 0 0 8.6927 5.6343 -10.5538 H 0 0 0 0 0 0 4.2613 5.3824 2.2721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC04468586 > 15.944 > 0.000110744 > 1 > ZINC04468586-5550 $$$$ ZINC04468910 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.7653 6.7082 2.0645 C 0 0 0 0 0 0 2.8471 6.5037 3.2657 C 0 0 0 0 0 0 1.7508 5.6034 3.1893 C 0 0 0 0 0 0 0.9130 5.4291 4.3172 C 0 0 0 0 0 0 1.1659 6.1270 5.5109 C 0 0 0 0 0 0 2.2487 7.0192 5.5849 C 0 0 0 0 0 0 3.0843 7.2145 4.4700 C 0 0 0 0 0 0 4.3829 8.3472 4.6118 Cl 0 0 0 0 0 0 1.4859 4.9459 1.9549 N 0 0 0 0 0 0 0.9160 3.7472 1.7495 C 0 0 0 0 0 0 0.5286 3.0007 2.6483 O 0 0 0 0 0 0 0.7785 3.3168 0.2864 C 0 0 0 0 0 0 0.7218 1.8585 0.1913 N 0 0 0 0 0 0 1.7974 1.0811 0.0591 C 0 0 0 0 0 0 2.9684 1.4607 -0.0004 O 0 0 0 0 0 0 1.3356 -0.3745 -0.0557 C 0 0 1 0 0 0 1.8359 -0.9982 -1.3796 C 0 0 0 0 0 0 1.6562 -2.5172 -1.4038 C 0 0 0 0 0 0 2.4652 -3.1631 -0.2755 C 0 0 0 0 0 0 2.2175 -2.5178 1.0792 C 0 0 0 0 0 0 1.6950 -1.2005 1.1960 C 0 0 0 0 0 0 1.4499 -0.6823 2.4936 C 0 0 0 0 0 0 1.7522 -1.4343 3.6431 C 0 0 0 0 0 0 2.2927 -2.7248 3.5160 C 0 0 0 0 0 0 2.5205 -3.2640 2.2377 C 0 0 0 0 0 0 -0.0925 -0.1324 -0.1109 N 0 0 0 0 0 0 -0.4073 1.1532 0.0546 C 0 0 0 0 0 0 -1.5500 1.6007 0.0430 O 0 0 0 0 0 0 3.3653 7.4857 1.4138 H 0 0 0 0 0 0 4.7701 7.0026 2.3652 H 0 0 0 0 0 0 3.8846 5.7928 1.4853 H 0 0 0 0 0 0 0.0602 4.7663 4.2821 H 0 0 0 0 0 0 0.5223 5.9828 6.3664 H 0 0 0 0 0 0 2.4384 7.5625 6.4991 H 0 0 0 0 0 0 1.8498 5.4013 1.1343 H 0 0 0 0 0 0 1.6151 3.7003 -0.2998 H 0 0 0 0 0 0 -0.1251 3.7685 -0.1261 H 0 0 0 0 0 0 1.3421 -0.5386 -2.2370 H 0 0 0 0 0 0 2.9001 -0.7859 -1.5019 H 0 0 0 0 0 0 1.9667 -2.9249 -2.3662 H 0 0 0 0 0 0 0.5998 -2.7619 -1.2863 H 0 0 0 0 0 0 3.5315 -3.0865 -0.4927 H 0 0 0 0 0 0 2.2342 -4.2279 -0.2220 H 0 0 0 0 0 0 1.0281 0.3043 2.6287 H 0 0 0 0 0 0 1.5671 -1.0176 4.6228 H 0 0 0 0 0 0 2.5265 -3.3028 4.3983 H 0 0 0 0 0 0 2.9280 -4.2609 2.1504 H 0 0 0 0 0 0 -0.7774 -0.8665 -0.1744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 M END > ZINC04468910 > 16_R_26_14_21_17 > -22.4077 > 8.82381e-05 > 1 > 16_R_26_14_21_17 > 16_R_26_14_21_17 > ZINC04468910-5551 $$$$ ZINC04468947 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.2102 3.9541 4.0537 C 0 0 0 0 0 0 -1.2687 3.9537 2.8887 C 0 0 0 0 0 0 -0.9054 2.8613 2.0485 C 0 0 0 0 0 0 0.0087 3.3954 1.1856 C 0 0 0 0 0 0 0.1129 4.7294 1.5014 N 0 0 0 0 0 0 0.7115 5.3873 1.0193 H 0 0 0 0 0 0 -0.6499 5.0784 2.5560 N 0 0 0 0 0 0 0.8110 2.7893 0.1273 C 0 0 0 0 0 0 0.3053 1.9027 -0.7376 N 0 0 0 0 0 0 1.3458 1.5338 -1.5662 N 0 0 0 0 0 0 2.4063 2.2056 -1.1221 C 0 0 0 0 0 0 2.1414 2.9815 -0.0551 N 0 0 0 0 0 0 3.0474 3.7850 0.6524 N 0 0 0 0 0 0 3.2769 3.6058 1.8946 C 0 0 0 0 0 0 2.7552 2.5349 2.7751 C 0 0 0 0 0 0 2.8086 1.1731 2.4000 C 0 0 0 0 0 0 2.2692 0.1803 3.2402 C 0 0 0 0 0 0 1.6754 0.5411 4.4642 C 0 0 0 0 0 0 1.6308 1.8956 4.8566 C 0 0 0 0 0 0 2.1742 2.8835 4.0131 C 0 0 0 0 0 0 1.0382 2.2762 6.0332 O 0 0 0 0 0 0 1.4772 1.6851 7.1895 C 0 0 0 0 0 0 0.5636 0.9686 7.9876 C 0 0 0 0 0 0 0.9929 0.3581 9.1824 C 0 0 0 0 0 0 2.3384 0.4673 9.5852 C 0 0 0 0 0 0 3.2532 1.1895 8.7941 C 0 0 0 0 0 0 2.8230 1.7999 7.5995 C 0 0 0 0 0 0 4.0567 2.0644 -1.8494 S 0 0 0 0 0 0 -1.6608 3.9247 4.9946 H 0 0 0 0 0 0 -2.8326 4.8490 4.0569 H 0 0 0 0 0 0 -2.8719 3.0888 4.0257 H 0 0 0 0 0 0 -1.2347 1.8338 2.0862 H 0 0 0 0 0 0 3.9215 4.3284 2.4022 H 0 0 0 0 0 0 3.2566 0.8839 1.4595 H 0 0 0 0 0 0 2.3038 -0.8580 2.9427 H 0 0 0 0 0 0 1.2525 -0.2210 5.1030 H 0 0 0 0 0 0 2.1073 3.9204 4.3114 H 0 0 0 0 0 0 -0.4684 0.8877 7.6793 H 0 0 0 0 0 0 0.2893 -0.1920 9.7903 H 0 0 0 0 0 0 2.6678 -0.0000 10.5023 H 0 0 0 0 0 0 4.2844 1.2772 9.1039 H 0 0 0 0 0 0 3.5251 2.3557 6.9957 H 0 0 0 0 0 0 3.6657 1.2591 -2.8404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04468947 > 29.4803 > 6.82607e-05 > 1 > ZINC04468947-5552 $$$$ ZINC04468947 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.2735 4.4328 2.8810 C 0 0 0 0 0 0 -1.9313 4.2070 2.2735 C 0 0 0 0 0 0 -1.5136 3.3379 1.3067 C 0 0 0 0 0 0 -0.1156 3.5869 1.1501 C 0 0 0 0 0 0 0.2862 4.5542 1.9743 N 0 0 0 0 0 0 -0.7994 5.6525 3.3484 H 0 0 0 0 0 0 -0.8194 4.9213 2.6490 N 0 0 0 0 0 0 0.8058 2.8847 0.2271 C 0 0 0 0 0 0 0.3258 1.9962 -0.6579 N 0 0 0 0 0 0 1.3997 1.5391 -1.3896 N 0 0 0 0 0 0 2.4556 2.1741 -0.8891 C 0 0 0 0 0 0 2.1602 2.9988 0.1317 N 0 0 0 0 0 0 3.0785 3.7662 0.8574 N 0 0 0 0 0 0 3.2868 3.5633 2.0977 C 0 0 0 0 0 0 2.7531 2.4848 2.9662 C 0 0 0 0 0 0 2.6941 1.1363 2.5443 C 0 0 0 0 0 0 2.1684 0.1432 3.3931 C 0 0 0 0 0 0 1.7055 0.4875 4.6766 C 0 0 0 0 0 0 1.7776 1.8255 5.1175 C 0 0 0 0 0 0 2.3003 2.8140 4.2617 C 0 0 0 0 0 0 1.3254 2.1885 6.3601 O 0 0 0 0 0 0 1.8689 1.5520 7.4461 C 0 0 0 0 0 0 1.0239 0.8486 8.3271 C 0 0 0 0 0 0 1.5609 0.1926 9.4523 C 0 0 0 0 0 0 2.9463 0.2428 9.7023 C 0 0 0 0 0 0 3.7936 0.9513 8.8281 C 0 0 0 0 0 0 3.2559 1.6072 7.7033 C 0 0 0 0 0 0 4.1432 1.9177 -1.4920 S 0 0 0 0 0 0 -3.2514 4.2440 3.9545 H 0 0 0 0 0 0 -3.6063 5.4583 2.7201 H 0 0 0 0 0 0 -4.0161 3.7674 2.4399 H 0 0 0 0 0 0 -2.1067 2.6107 0.7720 H 0 0 0 0 0 0 3.9322 4.2743 2.6202 H 0 0 0 0 0 0 3.0524 0.8541 1.5650 H 0 0 0 0 0 0 2.1184 -0.8829 3.0581 H 0 0 0 0 0 0 1.2977 -0.2744 5.3251 H 0 0 0 0 0 0 2.3311 3.8395 4.6004 H 0 0 0 0 0 0 -0.0385 0.8122 8.1355 H 0 0 0 0 0 0 0.9094 -0.3478 10.1237 H 0 0 0 0 0 0 3.3585 -0.2601 10.5655 H 0 0 0 0 0 0 4.8559 0.9929 9.0200 H 0 0 0 0 0 0 3.9071 2.1514 7.0352 H 0 0 0 0 0 0 3.7713 1.1343 -2.5072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04468947 > 52.326 > 7.17373e-05 > 1 > ZINC04468947-5553 $$$$ ZINC04469024 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3831 -1.3763 -1.1523 C 0 0 0 0 0 0 -1.4944 0.2782 -1.8866 S 0 0 0 0 0 0 -0.6151 1.3998 -0.8397 C 0 0 0 0 0 0 0.3628 0.9387 0.0652 C 0 0 0 0 0 0 1.0576 1.8567 0.8751 C 0 0 0 0 0 0 0.7764 3.2335 0.7856 C 0 0 0 0 0 0 -0.2084 3.7059 -0.1081 C 0 0 0 0 0 0 -0.8942 2.7778 -0.9300 C 0 0 0 0 0 0 -0.4240 5.1106 -0.1616 N 0 0 0 0 0 0 -1.5194 5.7775 -0.5613 C 0 0 0 0 0 0 -2.5594 5.2401 -0.9410 O 0 0 0 0 0 0 -1.4257 7.3055 -0.5056 C 0 0 0 0 0 0 -2.7639 7.8920 -0.4382 N 0 0 0 0 0 0 -3.3989 8.1712 0.7010 C 0 0 0 0 0 0 -2.9601 7.9897 1.8385 O 0 0 0 0 0 0 -4.7545 8.8049 0.3656 C 0 0 2 0 0 0 -4.9042 10.2178 0.9782 C 0 0 0 0 0 0 -5.3671 10.1781 2.4384 C 0 0 0 0 0 0 -6.7222 9.4757 2.5639 C 0 0 0 0 0 0 -6.8080 8.1668 1.7922 C 0 0 0 0 0 0 -5.8984 7.8477 0.7470 C 0 0 0 0 0 0 -6.0573 6.6185 0.0586 C 0 0 0 0 0 0 -7.0896 5.7264 0.4002 C 0 0 0 0 0 0 -7.9840 6.0506 1.4341 C 0 0 0 0 0 0 -7.8427 7.2671 2.1250 C 0 0 0 0 0 0 -4.5743 8.9068 -1.0708 N 0 0 0 0 0 0 -3.4307 8.3680 -1.4949 C 0 0 0 0 0 0 -3.0572 8.3500 -2.6638 O 0 0 0 0 0 0 -0.3599 -1.7494 -1.1911 H 0 0 0 0 0 0 -1.7157 -1.3567 -0.1143 H 0 0 0 0 0 0 -2.0182 -2.0700 -1.7033 H 0 0 0 0 0 0 0.5970 -0.1114 0.1412 H 0 0 0 0 0 0 1.8095 1.5032 1.5654 H 0 0 0 0 0 0 1.3200 3.9209 1.4175 H 0 0 0 0 0 0 -1.6371 3.1034 -1.6431 H 0 0 0 0 0 0 0.3163 5.6810 0.2127 H 0 0 0 0 0 0 -0.8335 7.6140 0.3573 H 0 0 0 0 0 0 -0.8935 7.6554 -1.3916 H 0 0 0 0 0 0 -3.9672 10.7719 0.9022 H 0 0 0 0 0 0 -5.6371 10.7855 0.4037 H 0 0 0 0 0 0 -5.4293 11.1857 2.8502 H 0 0 0 0 0 0 -4.6296 9.6473 3.0417 H 0 0 0 0 0 0 -7.5098 10.1311 2.1902 H 0 0 0 0 0 0 -6.9435 9.2938 3.6166 H 0 0 0 0 0 0 -5.3770 6.3341 -0.7321 H 0 0 0 0 0 0 -7.1894 4.7900 -0.1299 H 0 0 0 0 0 0 -8.7766 5.3657 1.6982 H 0 0 0 0 0 0 -8.5373 7.5084 2.9166 H 0 0 0 0 0 0 -5.2711 9.2813 -1.6925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 M END > ZINC04469024 > 16_S_26_14_21_17 > -22.2576 > 9.87238e-05 > 1 > 16_S_26_14_21_17 > 16_S_26_14_21_17 > ZINC04469024-5554 $$$$ ZINC04469470 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0298 1.5520 0.2434 C 0 0 0 0 0 0 0.1112 0.0436 0.1568 C 0 0 0 0 0 0 0.0097 -0.6696 -0.9788 C 0 0 0 0 0 0 0.0860 -2.1809 -1.0983 C 0 0 0 0 0 0 -0.9955 -2.7305 -1.9133 N 0 0 0 0 0 0 -2.2775 -3.0688 -1.5161 C 0 0 0 0 0 0 -2.9901 -3.4393 -2.5831 C 0 0 0 0 0 0 -2.1885 -3.3538 -3.6974 N 0 0 0 0 0 0 -2.5624 -3.3102 -4.6295 H 0 0 0 0 0 0 -0.9446 -2.8774 -3.2972 C 0 0 0 0 0 0 0.0671 -2.5717 -4.0401 N 0 0 0 0 0 0 -0.1054 -2.9271 -5.3390 N 0 0 0 0 0 0 0.8119 -2.5659 -6.3289 C 0 0 0 0 0 0 1.8937 -1.8009 -6.0909 C 0 0 0 0 0 0 0.5406 -3.1428 -7.6578 C 0 0 0 0 0 0 -0.7670 -3.1260 -8.1933 C 0 0 0 0 0 0 -1.0280 -3.6721 -9.4650 C 0 0 0 0 0 0 0.0176 -4.2375 -10.2169 C 0 0 0 0 0 0 1.3268 -4.2520 -9.6982 C 0 0 0 0 0 0 1.5848 -3.7034 -8.4264 C 0 0 0 0 0 0 -0.2475 -4.7648 -11.4451 O 0 0 0 0 0 0 -4.3200 -3.8057 -2.5401 N 0 0 0 0 0 0 -4.9829 -3.7913 -1.2906 C 0 0 0 0 0 0 -6.1749 -4.0942 -1.2028 O 0 0 0 0 0 0 -4.2302 -3.4118 -0.1529 N 0 0 0 0 0 0 -2.8659 -3.0220 -0.1774 C 0 0 0 0 0 0 -2.2650 -2.6740 0.8406 O 0 0 0 0 0 0 -4.9380 -3.3979 1.1114 C 0 0 0 0 0 0 -5.0972 -4.2075 -3.6818 C 0 0 0 0 0 0 0.3608 -0.6606 1.7146 Cl 0 0 0 0 0 0 0.9523 1.9568 0.6602 H 0 0 0 0 0 0 -0.1259 1.9971 -0.7396 H 0 0 0 0 0 0 -0.7982 1.8479 0.8880 H 0 0 0 0 0 0 -0.1297 -0.1455 -1.9133 H 0 0 0 0 0 0 1.0465 -2.4312 -1.5514 H 0 0 0 0 0 0 0.0985 -2.6588 -0.1197 H 0 0 0 0 0 0 -0.7703 -3.6693 -5.5187 H 0 0 0 0 0 0 2.5917 -1.5556 -6.8767 H 0 0 0 0 0 0 2.0998 -1.4032 -5.1082 H 0 0 0 0 0 0 -1.5737 -2.6761 -7.6347 H 0 0 0 0 0 0 -2.0301 -3.6518 -9.8680 H 0 0 0 0 0 0 2.1411 -4.6808 -10.2630 H 0 0 0 0 0 0 2.5905 -3.7252 -8.0328 H 0 0 0 0 0 0 0.5147 -5.1082 -11.8847 H 0 0 0 0 0 0 -5.4711 -4.3457 1.2069 H 0 0 0 0 0 0 -4.2464 -3.2975 1.9479 H 0 0 0 0 0 0 -5.6302 -2.5553 1.0778 H 0 0 0 0 0 0 -5.4897 -5.2056 -3.4765 H 0 0 0 0 0 0 -5.8992 -3.4767 -3.8018 H 0 0 0 0 0 0 -4.4535 -4.2268 -4.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04469470 > -13.2172 > 0.000128128 > 1 > ZINC04469470-5555 $$$$ ZINC04469618 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.2653 -0.4566 3.6421 C 0 0 0 0 0 0 -9.1808 0.3109 2.9035 C 0 0 0 0 0 0 -7.8344 0.1016 3.2830 C 0 0 0 0 0 0 -6.7899 0.7850 2.6313 C 0 0 0 0 0 0 -7.1008 1.6780 1.5879 C 0 0 0 0 0 0 -8.4322 1.9048 1.1919 C 0 0 0 0 0 0 -9.4746 1.2189 1.8473 C 0 0 0 0 0 0 -11.1575 1.5776 1.3025 S 0 0 0 0 0 0 -11.1051 2.3852 0.0755 O 0 0 0 0 0 0 -11.9581 0.3474 1.3572 O 0 0 0 0 0 0 -11.7439 2.6016 2.5464 N 0 0 2 0 0 0 -11.1974 3.9528 2.6711 C 0 0 0 0 0 0 -6.0135 2.4075 0.9154 C 0 0 0 0 0 0 -4.8584 1.7547 0.2451 C 0 0 0 0 0 0 -4.8607 0.3637 -0.0140 C 0 0 0 0 0 0 -3.8177 -0.2287 -0.7486 C 0 0 0 0 0 0 -2.7811 0.5707 -1.2591 C 0 0 0 0 0 0 -2.7742 1.9563 -1.0130 C 0 0 0 0 0 0 -3.7832 2.5603 -0.2221 C 0 0 0 0 0 0 -3.8480 4.0447 0.0842 C 0 0 0 0 0 0 -2.8686 4.8966 0.0893 N 0 0 0 0 0 0 -1.5281 4.5191 0.0146 C 0 0 0 0 0 0 -0.7368 5.0057 -1.0466 C 0 0 0 0 0 0 0.6255 4.6591 -1.1347 C 0 0 0 0 0 0 1.2084 3.8367 -0.1522 C 0 0 0 0 0 0 0.4310 3.3673 0.9231 C 0 0 0 0 0 0 -0.9311 3.7139 1.0122 C 0 0 0 0 0 0 2.8754 3.4091 -0.2626 Cl 0 0 0 0 0 0 -5.1376 4.4717 0.3856 N 0 0 0 0 0 0 -5.2630 5.4721 0.4447 H 0 0 0 0 0 0 -6.1117 3.7002 0.9087 N 0 0 0 0 0 0 -10.6821 -1.2340 3.0005 H 0 0 0 0 0 0 -9.8724 -0.9417 4.5361 H 0 0 0 0 0 0 -11.0749 0.2008 3.9566 H 0 0 0 0 0 0 -7.5935 -0.5859 4.0815 H 0 0 0 0 0 0 -5.7642 0.6260 2.9351 H 0 0 0 0 0 0 -8.6580 2.6000 0.3954 H 0 0 0 0 0 0 -11.8426 2.0956 3.4232 H 0 0 0 0 0 0 -11.3038 4.4887 1.7264 H 0 0 0 0 0 0 -11.7323 4.5063 3.4429 H 0 0 0 0 0 0 -10.1393 3.9165 2.9319 H 0 0 0 0 0 0 -5.6760 -0.2603 0.3212 H 0 0 0 0 0 0 -3.8298 -1.2908 -0.9478 H 0 0 0 0 0 0 -1.9948 0.1251 -1.8517 H 0 0 0 0 0 0 -1.9824 2.5426 -1.4504 H 0 0 0 0 0 0 -1.1768 5.6429 -1.8001 H 0 0 0 0 0 0 1.2253 5.0269 -1.9538 H 0 0 0 0 0 0 0.8815 2.7446 1.6814 H 0 0 0 0 0 0 -1.5179 3.3563 1.8458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC04469618 > 30.1109 > 5.40294e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC04469618-5556 $$$$ ZINC04469641 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.4317 0.2246 3.0059 C 0 0 0 0 0 0 2.6833 1.2774 3.8382 C 0 0 0 0 0 0 3.4957 1.7001 5.0660 C 0 0 0 0 0 0 2.4822 2.4528 3.0618 O 0 0 0 0 0 0 1.3875 2.5484 2.2285 C 0 0 0 0 0 0 0.4916 1.4875 1.9411 C 0 0 0 0 0 0 -0.6143 1.6943 1.0932 C 0 0 0 0 0 0 -0.8433 2.9620 0.5266 C 0 0 0 0 0 0 0.0448 4.0221 0.8023 C 0 0 0 0 0 0 1.1604 3.8062 1.6369 C 0 0 0 0 0 0 -0.1800 5.3684 0.2079 C 0 0 0 0 0 0 0.7281 6.0162 -0.4462 N 0 0 0 0 0 0 0.0977 7.1432 -0.8502 N 0 0 0 0 0 0 0.5744 7.8307 -1.4172 H 0 0 0 0 0 0 -1.1873 7.2364 -0.4782 C 0 0 0 0 0 0 -2.2558 8.4580 -0.8462 S 0 0 0 0 0 0 -1.3505 6.1274 0.2691 N 0 0 0 0 0 0 -2.5375 5.7436 0.8519 N 0 0 0 0 0 0 -2.6770 5.6121 2.1322 C 0 0 0 0 0 0 -1.6498 5.8797 3.1680 C 0 0 0 0 0 0 -1.2127 4.8345 4.0374 C 0 0 0 0 0 0 -1.7371 3.5160 3.9690 C 0 0 0 0 0 0 -1.2740 2.5040 4.8312 C 0 0 0 0 0 0 -0.2745 2.7860 5.7774 C 0 0 0 0 0 0 0.2569 4.0842 5.8640 C 0 0 0 0 0 0 -0.2080 5.1031 5.0069 C 0 0 0 0 0 0 0.3385 6.3934 5.1263 C 0 0 0 0 0 0 -0.1194 7.4296 4.2992 C 0 0 0 0 0 0 -1.1093 7.1858 3.3322 C 0 0 0 0 0 0 -1.5233 8.2599 2.5937 O 0 0 0 0 0 0 3.6160 -0.6778 3.5890 H 0 0 0 0 0 0 2.8714 -0.0657 2.1181 H 0 0 0 0 0 0 4.3958 0.6073 2.6701 H 0 0 0 0 0 0 1.7363 0.8776 4.2024 H 0 0 0 0 0 0 2.9594 2.4537 5.6430 H 0 0 0 0 0 0 3.6890 0.8526 5.7238 H 0 0 0 0 0 0 4.4559 2.1276 4.7760 H 0 0 0 0 0 0 0.6285 0.5031 2.3599 H 0 0 0 0 0 0 -1.2899 0.8785 0.8808 H 0 0 0 0 0 0 -1.6954 3.1187 -0.1204 H 0 0 0 0 0 0 1.8408 4.6189 1.8489 H 0 0 0 0 0 0 -3.6413 5.2547 2.4940 H 0 0 0 0 0 0 -2.4948 3.2445 3.2498 H 0 0 0 0 0 0 -1.6815 1.5061 4.7586 H 0 0 0 0 0 0 0.0861 2.0084 6.4350 H 0 0 0 0 0 0 1.0253 4.2940 6.5940 H 0 0 0 0 0 0 1.1015 6.6008 5.8624 H 0 0 0 0 0 0 0.2882 8.4242 4.4098 H 0 0 0 0 0 0 -2.1115 8.0695 1.8717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC04469641 > 61.2884 > 8.15713e-05 > 1 > ZINC04469641-5557 $$$$ ZINC04469663 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.7537 10.3947 -4.1966 C 0 0 0 0 0 0 -6.9634 11.1635 -5.3573 C 0 0 0 0 0 0 -7.5664 10.5842 -6.4877 C 0 0 0 0 0 0 -7.9643 9.2343 -6.4559 C 0 0 0 0 0 0 -7.7556 8.4644 -5.2953 C 0 0 0 0 0 0 -7.1381 9.0371 -4.1564 C 0 0 0 0 0 0 -6.9090 8.3325 -2.9426 N 0 0 0 0 0 0 -6.8754 7.0073 -2.7182 C 0 0 0 0 0 0 -7.0326 6.1488 -3.5832 O 0 0 0 0 0 0 -6.6044 6.5834 -1.2714 C 0 0 0 0 0 0 -5.8321 5.2557 -1.1736 C 0 0 0 0 0 0 -5.5054 4.8653 0.2815 C 0 0 0 0 0 0 -4.7406 3.6000 0.3516 N 0 0 0 0 0 0 -3.3884 3.6162 0.2854 C 0 0 0 0 0 0 -2.7483 4.6583 0.1491 O 0 0 0 0 0 0 -2.8207 2.2723 0.3752 C 0 0 0 0 0 0 -1.5195 1.9055 0.3476 C 0 0 0 0 0 0 -0.2994 2.7311 0.3483 C 0 0 0 0 0 0 -0.1312 3.8317 1.2322 C 0 0 0 0 0 0 1.0536 4.6026 1.2213 C 0 0 0 0 0 0 2.0604 4.2412 0.3141 C 0 0 0 0 0 0 1.9101 3.1707 -0.5412 C 0 0 0 0 0 0 0.7426 2.3913 -0.5486 C 0 0 0 0 0 0 3.0245 3.0383 -1.3044 O 0 0 0 0 0 0 3.8871 4.0731 -0.9060 C 0 0 0 0 0 0 3.2733 4.8161 0.1159 O 0 0 0 0 0 0 -4.1485 1.1375 0.4655 S 0 0 0 0 0 0 -5.3487 2.3864 0.4483 C 0 0 0 0 0 0 -6.9775 2.0291 0.5401 S 0 0 0 0 0 0 -7.7636 11.3387 -7.6050 O 0 0 0 0 0 0 -6.2874 10.8612 -3.3416 H 0 0 0 0 0 0 -6.6606 12.2002 -5.3815 H 0 0 0 0 0 0 -8.4339 8.7749 -7.3128 H 0 0 0 0 0 0 -8.0854 7.4366 -5.3020 H 0 0 0 0 0 0 -6.6943 8.9068 -2.1441 H 0 0 0 0 0 0 -7.5630 6.4937 -0.7595 H 0 0 0 0 0 0 -6.0428 7.3674 -0.7623 H 0 0 0 0 0 0 -4.9082 5.3355 -1.7497 H 0 0 0 0 0 0 -6.4170 4.4633 -1.6445 H 0 0 0 0 0 0 -6.4212 4.8153 0.8715 H 0 0 0 0 0 0 -4.9370 5.6705 0.7514 H 0 0 0 0 0 0 -1.3214 0.8448 0.4032 H 0 0 0 0 0 0 -0.9148 4.0941 1.9273 H 0 0 0 0 0 0 1.1819 5.4430 1.8867 H 0 0 0 0 0 0 0.6497 1.5591 -1.2302 H 0 0 0 0 0 0 4.0942 4.7238 -1.7564 H 0 0 0 0 0 0 4.8228 3.6495 -0.5393 H 0 0 0 0 0 0 -8.1579 10.8622 -8.3190 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 M END > ZINC04469663 > 18.899 > 8.69514e-05 > 1 > ZINC04469663-5558 $$$$ ZINC04469704 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.4899 1.4500 -1.2332 C 0 0 0 0 0 0 5.7111 0.5760 -0.3980 N 0 0 0 0 0 0 4.3549 0.3609 -0.5361 C 0 0 0 0 0 0 3.6393 -0.4555 0.2396 C 0 0 0 0 0 0 4.2458 -1.1691 1.3615 C 0 0 0 0 0 0 3.6185 -1.8513 2.1756 O 0 0 0 0 0 0 5.6445 -0.9643 1.4687 N 0 0 0 0 0 0 6.4006 -0.1068 0.6315 C 0 0 0 0 0 0 7.6113 0.0569 0.7977 O 0 0 0 0 0 0 6.3493 -1.6271 2.5467 C 0 0 0 0 0 0 2.3096 -0.4441 -0.1506 N 0 0 0 0 0 0 2.2125 0.5863 -1.1045 C 0 0 0 0 0 0 1.1910 1.2031 -1.5998 N 0 0 0 0 0 0 0.0386 0.9293 -0.9466 N 0 0 0 0 0 0 -1.2180 1.3275 -1.4055 C 0 0 0 0 0 0 -1.3745 2.0332 -2.5404 C 0 0 0 0 0 0 -2.2942 0.9079 -0.5521 C 0 0 0 0 0 0 -3.6488 1.0989 -0.6027 C 0 0 0 0 0 0 -4.2021 0.4336 0.5269 C 0 0 0 0 0 0 -3.1460 -0.1210 1.1907 C 0 0 0 0 0 0 -1.9786 0.1553 0.5486 O 0 0 0 0 0 0 3.4998 0.9645 -1.4224 N 0 0 0 0 0 0 3.7454 1.7341 -2.0236 H 0 0 0 0 0 0 1.4558 -1.6441 -0.1139 C 0 0 0 0 0 0 2.0510 -2.9043 -0.7462 C 0 0 0 0 0 0 2.5302 -3.9353 0.0939 C 0 0 0 0 0 0 3.0961 -5.1046 -0.4478 C 0 0 0 0 0 0 3.1763 -5.2639 -1.8424 C 0 0 0 0 0 0 2.6788 -4.2567 -2.6894 C 0 0 0 0 0 0 2.1116 -3.0844 -2.1519 C 0 0 0 0 0 0 1.4831 -1.9130 -3.2526 Cl 0 0 0 0 0 0 6.8948 2.2357 -0.5927 H 0 0 0 0 0 0 7.2821 0.8505 -1.6861 H 0 0 0 0 0 0 5.8445 1.8704 -2.0026 H 0 0 0 0 0 0 7.3374 -1.9253 2.1919 H 0 0 0 0 0 0 6.4191 -0.9106 3.3660 H 0 0 0 0 0 0 5.8112 -2.5263 2.8492 H 0 0 0 0 0 0 0.1148 0.4315 -0.0655 H 0 0 0 0 0 0 -2.3528 2.3329 -2.8820 H 0 0 0 0 0 0 -0.5302 2.3225 -3.1480 H 0 0 0 0 0 0 -4.1761 1.6532 -1.3647 H 0 0 0 0 0 0 -5.2409 0.3691 0.8164 H 0 0 0 0 0 0 -3.0510 -0.7133 2.0895 H 0 0 0 0 0 0 1.2006 -1.8457 0.9268 H 0 0 0 0 0 0 0.4997 -1.4834 -0.6085 H 0 0 0 0 0 0 2.4686 -3.8361 1.1680 H 0 0 0 0 0 0 3.4656 -5.8800 0.2084 H 0 0 0 0 0 0 3.6078 -6.1608 -2.2627 H 0 0 0 0 0 0 2.7239 -4.3842 -3.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC04469704 > 0.419635 > 0.000117629 > 1 > ZINC04469704-5559 $$$$ ZINC04469827 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0475 -5.3260 4.0639 C 0 0 0 0 0 0 1.4984 -5.0662 5.3731 C 0 0 0 0 0 0 1.4043 -6.0621 6.3613 C 0 0 0 0 0 0 0.8596 -7.3181 6.0391 C 0 0 0 0 0 0 0.4082 -7.5761 4.7296 C 0 0 0 0 0 0 0.4954 -6.5840 3.7291 C 0 0 0 0 0 0 0.0039 -6.9082 2.3752 C 0 0 0 0 0 0 -0.6613 -6.1519 1.4725 C 0 0 0 0 0 0 -1.1560 -4.8040 1.7043 C 0 0 0 0 0 0 -1.5014 -4.3465 2.7908 O 0 0 0 0 0 0 -1.2107 -4.1144 0.5522 N 0 0 0 0 0 0 -1.6392 -2.7760 0.3468 C 0 0 0 0 0 0 -2.6210 -2.1481 1.1534 C 0 0 0 0 0 0 -3.0163 -0.8221 0.8884 C 0 0 0 0 0 0 -2.4364 -0.1235 -0.1862 C 0 0 0 0 0 0 -1.4746 -0.7425 -1.0066 C 0 0 0 0 0 0 -1.0829 -2.0702 -0.7431 C 0 0 0 0 0 0 -2.9067 1.5772 -0.4878 S 0 0 0 0 0 0 -2.3262 2.0209 -1.7634 O 0 0 0 0 0 0 -4.3440 1.7095 -0.2156 O 0 0 0 0 0 0 -2.0939 2.4154 0.7713 N 0 0 2 0 0 0 -0.6329 2.5004 0.7868 C 0 0 0 0 0 0 -0.0478 1.5409 1.8423 C 0 0 0 0 0 0 1.4818 1.6684 1.9195 C 0 0 0 0 0 0 1.9091 3.1199 2.1920 C 0 0 0 0 0 0 1.3243 4.0777 1.1410 C 0 0 0 0 0 0 -0.2057 3.9533 1.0601 C 0 0 0 0 0 0 1.8396 -5.8140 7.6185 F 0 0 0 0 0 0 1.1315 -4.5479 3.3206 H 0 0 0 0 0 0 1.9148 -4.1020 5.6229 H 0 0 0 0 0 0 0.7867 -8.0800 6.8006 H 0 0 0 0 0 0 -0.0146 -8.5429 4.4986 H 0 0 0 0 0 0 0.2562 -7.9080 2.0530 H 0 0 0 0 0 0 -0.8685 -6.6090 0.5161 H 0 0 0 0 0 0 -0.8183 -4.5806 -0.2490 H 0 0 0 0 0 0 -3.0867 -2.6701 1.9773 H 0 0 0 0 0 0 -3.7625 -0.3373 1.5009 H 0 0 0 0 0 0 -1.0412 -0.1927 -1.8297 H 0 0 0 0 0 0 -0.3421 -2.5328 -1.3792 H 0 0 0 0 0 0 -2.5312 2.2532 1.6755 H 0 0 0 0 0 0 -0.2554 2.2172 -0.1979 H 0 0 0 0 0 0 -0.4742 1.7578 2.8229 H 0 0 0 0 0 0 -0.3106 0.5080 1.6128 H 0 0 0 0 0 0 1.9243 1.3265 0.9828 H 0 0 0 0 0 0 1.8702 1.0134 2.7003 H 0 0 0 0 0 0 2.9974 3.1934 2.1977 H 0 0 0 0 0 0 1.5761 3.4202 3.1868 H 0 0 0 0 0 0 1.7590 3.8607 0.1643 H 0 0 0 0 0 0 1.6004 5.1058 1.3782 H 0 0 0 0 0 0 -0.5867 4.6070 0.2737 H 0 0 0 0 0 0 -0.6476 4.3050 1.9935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04469827 > -1.30656 > 0.000152259 > 1 > 21_S_18_22_40 > 21_S_18_22_40 > ZINC04469827-5560 $$$$ ZINC04469857 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 12.1206 -5.0042 3.4766 C 0 0 0 0 0 0 11.6373 -4.0851 4.5625 C 0 0 0 0 0 0 10.3926 -4.1170 5.2621 C 0 0 0 0 0 0 10.5399 -3.0669 6.1274 C 0 0 0 0 0 0 11.7550 -2.4408 5.9298 N 0 0 0 0 0 0 12.4310 -3.0973 4.9589 N 0 0 0 0 0 0 12.3399 -1.3250 6.5785 C 0 0 0 0 0 0 11.5778 -0.1718 6.8716 C 0 0 0 0 0 0 12.1757 0.9316 7.5121 C 0 0 0 0 0 0 13.5403 0.8927 7.8572 C 0 0 0 0 0 0 14.3090 -0.2479 7.5564 C 0 0 0 0 0 0 13.7115 -1.3512 6.9160 C 0 0 0 0 0 0 9.4435 -2.5655 7.3635 Cl 0 0 0 0 0 0 9.3088 -5.1008 5.0862 C 0 0 0 0 0 0 8.0451 -4.8588 5.0180 N 0 0 0 0 0 0 7.5900 -3.5829 5.0541 N 0 0 0 0 0 0 6.2980 -3.2426 4.9545 C 0 0 0 0 0 0 5.3893 -4.0503 4.7522 O 0 0 0 0 0 0 5.9651 -1.7609 5.1116 C 0 0 0 0 0 0 4.8175 -1.4494 4.2731 N 0 0 0 0 0 0 4.7910 -0.5177 3.3188 C 0 0 0 0 0 0 5.6903 0.3055 3.1618 O 0 0 0 0 0 0 3.5527 -0.4956 2.4727 C 0 0 0 0 0 0 2.8745 -1.7024 2.1376 C 0 0 0 0 0 0 1.7160 -1.6823 1.3267 C 0 0 0 0 0 0 1.2664 -0.4384 0.8583 C 0 0 0 0 0 0 1.9265 0.7324 1.1667 C 0 0 0 0 0 0 3.0783 0.7405 1.9684 C 0 0 0 0 0 0 1.2903 1.7798 0.5841 O 0 0 0 0 0 0 0.2004 1.2290 -0.1096 C 0 0 0 0 0 0 0.1949 -0.1638 0.0725 O 0 0 0 0 0 0 11.3687 -5.1192 2.6958 H 0 0 0 0 0 0 13.0275 -4.6249 3.0037 H 0 0 0 0 0 0 12.3456 -5.9938 3.8739 H 0 0 0 0 0 0 10.5345 -0.1186 6.5994 H 0 0 0 0 0 0 11.5881 1.8108 7.7340 H 0 0 0 0 0 0 13.9991 1.7403 8.3463 H 0 0 0 0 0 0 15.3582 -0.2766 7.8129 H 0 0 0 0 0 0 14.3070 -2.2220 6.6815 H 0 0 0 0 0 0 9.6195 -6.1404 4.9767 H 0 0 0 0 0 0 8.2855 -2.8680 5.1962 H 0 0 0 0 0 0 6.8342 -1.1487 4.8633 H 0 0 0 0 0 0 5.7130 -1.5613 6.1530 H 0 0 0 0 0 0 4.0614 -2.1176 4.3077 H 0 0 0 0 0 0 3.2441 -2.6555 2.4895 H 0 0 0 0 0 0 1.1951 -2.5922 1.0678 H 0 0 0 0 0 0 3.5873 1.6669 2.1935 H 0 0 0 0 0 0 0.2903 1.4585 -1.1720 H 0 0 0 0 0 0 -0.7288 1.6522 0.2738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04469857 > 1.20421 > 9.81455e-05 > 1 > ZINC04469857-5561 $$$$ ZINC04469924 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.7968 -0.6228 0.1018 C 0 0 0 0 0 0 2.5837 -1.0601 0.9406 C 0 0 0 0 0 0 2.7040 -2.5374 1.3414 C 0 0 0 0 0 0 2.3590 -0.1725 2.1855 C 0 0 0 0 0 0 2.2134 1.2452 1.8623 N 0 0 0 0 0 0 3.1617 2.2645 1.9619 C 0 0 0 0 0 0 4.5592 2.2256 2.3975 C 0 0 0 0 0 0 5.1266 1.2008 2.7675 O 0 0 0 0 0 0 5.1707 3.4236 2.3526 N 0 0 0 0 0 0 6.1333 3.4501 2.6419 H 0 0 0 0 0 0 4.6337 4.6072 1.9577 C 0 0 0 0 0 0 5.3290 5.6212 1.9729 O 0 0 0 0 0 0 3.3253 4.6144 1.5553 N 0 0 0 0 0 0 2.5674 3.4127 1.5550 C 0 0 0 0 0 0 1.2489 3.1842 1.1875 N 0 0 0 0 0 0 1.1066 1.8734 1.3944 C 0 0 0 0 0 0 -0.0578 1.1475 1.1603 N 0 0 0 0 0 0 -1.1541 1.7541 0.7166 N 0 0 0 0 0 0 -2.1823 1.0205 0.4839 C 0 0 0 0 0 0 -3.4577 1.5214 0.0105 C 0 0 0 0 0 0 -4.5360 0.7515 -0.2471 C 0 0 0 0 0 0 -4.6454 -0.7153 -0.1884 C 0 0 0 0 0 0 -3.7396 -1.5541 -0.8763 C 0 0 0 0 0 0 -3.8679 -2.9548 -0.8026 C 0 0 0 0 0 0 -4.9066 -3.5278 -0.0446 C 0 0 0 0 0 0 -5.8200 -2.6982 0.6332 C 0 0 0 0 0 0 -5.6913 -1.2976 0.5572 C 0 0 0 0 0 0 -3.6720 3.4742 -0.2707 Br 0 0 0 0 0 0 2.6975 5.8624 1.1189 C 0 0 0 0 0 0 3.9368 -1.2764 -0.7597 H 0 0 0 0 0 0 3.6782 0.3905 -0.2831 H 0 0 0 0 0 0 4.7156 -0.6504 0.6892 H 0 0 0 0 0 0 1.7064 -0.9713 0.2986 H 0 0 0 0 0 0 1.8240 -2.8748 1.8899 H 0 0 0 0 0 0 2.8073 -3.1776 0.4645 H 0 0 0 0 0 0 3.5750 -2.7056 1.9765 H 0 0 0 0 0 0 3.1744 -0.3024 2.8955 H 0 0 0 0 0 0 1.4661 -0.4937 2.7229 H 0 0 0 0 0 0 -0.0283 0.1554 1.3379 H 0 0 0 0 0 0 -2.1533 -0.0578 0.6409 H 0 0 0 0 0 0 -5.4340 1.2595 -0.5686 H 0 0 0 0 0 0 -2.9513 -1.1269 -1.4795 H 0 0 0 0 0 0 -3.1752 -3.5904 -1.3353 H 0 0 0 0 0 0 -5.0086 -4.6023 0.0099 H 0 0 0 0 0 0 -6.6225 -3.1357 1.2097 H 0 0 0 0 0 0 -6.3982 -0.6693 1.0805 H 0 0 0 0 0 0 2.7342 6.6068 1.9152 H 0 0 0 0 0 0 3.2194 6.2677 0.2513 H 0 0 0 0 0 0 1.6516 5.7281 0.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04469924 > -8.74142 > 7.7874e-05 > 1 > ZINC04469924-5562 $$$$ ZINC04469933 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5456 2.7243 -7.2918 C 0 0 0 0 0 0 -2.3719 2.2481 -6.4613 C 0 0 0 0 0 0 -2.1578 0.8705 -6.2596 C 0 0 0 0 0 0 -1.0671 0.4302 -5.4854 C 0 0 0 0 0 0 -0.1736 1.3578 -4.9079 C 0 0 0 0 0 0 -0.4012 2.7417 -5.1038 C 0 0 0 0 0 0 -1.4923 3.1812 -5.8781 C 0 0 0 0 0 0 0.8925 0.8315 -4.1271 N 0 0 0 0 0 0 2.0218 1.4260 -3.7066 C 0 0 0 0 0 0 2.3399 2.5876 -3.9553 O 0 0 0 0 0 0 2.9520 0.5453 -2.8750 C 0 0 0 0 0 0 4.2899 1.2348 -2.5363 C 0 0 0 0 0 0 5.2254 0.3507 -1.7168 C 0 0 0 0 0 0 4.9016 -0.7976 -1.4171 O 0 0 0 0 0 0 6.3886 0.9063 -1.3525 N 0 0 0 0 0 0 7.3504 0.2572 -0.6518 N 0 0 0 0 0 0 8.3958 0.8775 -0.2178 C 0 0 0 0 0 0 8.6986 2.3151 -0.1812 C 0 0 0 0 0 0 7.7840 3.3089 -0.2343 C 0 0 0 0 0 0 8.0895 4.6370 -0.0757 O 0 0 0 0 0 0 9.3727 4.9956 0.2674 C 0 0 0 0 0 0 9.6508 6.3599 0.4849 C 0 0 0 0 0 0 10.9495 6.7736 0.8388 C 0 0 0 0 0 0 11.9781 5.8232 0.9769 C 0 0 0 0 0 0 11.7091 4.4590 0.7615 C 0 0 0 0 0 0 10.4075 4.0390 0.4068 C 0 0 0 0 0 0 10.1134 2.6039 0.1755 C 0 0 0 0 0 0 11.0000 1.7503 0.2627 O 0 0 0 0 0 0 13.5677 6.3309 1.4099 Cl 0 0 0 0 0 0 -4.4163 2.8845 -6.6556 H 0 0 0 0 0 0 -3.3104 3.6625 -7.7952 H 0 0 0 0 0 0 -3.8071 1.9907 -8.0550 H 0 0 0 0 0 0 -2.8288 0.1455 -6.6969 H 0 0 0 0 0 0 -0.9228 -0.6310 -5.3456 H 0 0 0 0 0 0 0.2423 3.4886 -4.6646 H 0 0 0 0 0 0 -1.6493 4.2409 -6.0179 H 0 0 0 0 0 0 0.8093 -0.1426 -3.8855 H 0 0 0 0 0 0 2.4355 0.2673 -1.9552 H 0 0 0 0 0 0 3.1429 -0.3778 -3.4244 H 0 0 0 0 0 0 4.8015 1.5210 -3.4563 H 0 0 0 0 0 0 4.1012 2.1524 -1.9774 H 0 0 0 0 0 0 6.6066 1.8502 -1.6334 H 0 0 0 0 0 0 9.1982 0.2405 0.1569 H 0 0 0 0 0 0 6.7208 3.1814 -0.3617 H 0 0 0 0 0 0 8.8630 7.0915 0.3796 H 0 0 0 0 0 0 11.1588 7.8203 1.0047 H 0 0 0 0 0 0 12.5065 3.7371 0.8696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04469933 > -16.3662 > 9.74441e-05 > 1 > ZINC04469933-5563 $$$$ ZINC04469958 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3795 8.7440 1.2957 C 0 0 0 0 0 0 3.0070 9.0841 1.1677 O 0 0 0 0 0 0 2.0740 8.0679 1.2000 C 0 0 0 0 0 0 2.4119 6.6942 1.2446 C 0 0 0 0 0 0 1.4100 5.7021 1.2772 C 0 0 0 0 0 0 0.0505 6.0912 1.2899 C 0 0 0 0 0 0 -0.3101 7.4582 1.2288 C 0 0 0 0 0 0 0.7088 8.4353 1.1818 C 0 0 0 0 0 0 0.3566 9.7597 1.1412 O 0 0 0 0 0 0 0.3980 10.3096 -0.1642 C 0 0 0 0 0 0 -1.6154 7.9054 1.2078 O 0 0 0 0 0 0 -2.6617 6.9477 1.1470 C 0 0 0 0 0 0 1.8057 4.2535 1.3297 C 0 0 0 0 0 0 2.8922 3.9082 1.7914 O 0 0 0 0 0 0 0.9275 3.4073 0.7737 N 0 0 0 0 0 0 1.0805 2.0625 0.6967 N 0 0 0 0 0 0 0.1503 1.3508 0.1596 C 0 0 0 0 0 0 -1.0662 1.8713 -0.4936 C 0 0 0 0 0 0 -1.2305 3.0331 -1.3106 C 0 0 0 0 0 0 -2.4806 3.2263 -1.6976 N 0 0 0 0 0 0 -3.1407 2.1694 -1.1902 N 0 0 0 0 0 0 -4.1290 2.0243 -1.3566 H 0 0 0 0 0 0 -2.3238 1.3247 -0.4738 C 0 0 0 0 0 0 -2.8603 0.1168 0.1437 C 0 0 0 0 0 0 -2.2617 -1.1403 -0.0924 C 0 0 0 0 0 0 -2.7856 -2.3061 0.5012 C 0 0 0 0 0 0 -3.9152 -2.2246 1.3356 C 0 0 0 0 0 0 -4.5210 -0.9776 1.5748 C 0 0 0 0 0 0 -3.9965 0.1872 0.9798 C 0 0 0 0 0 0 -4.4194 -3.3430 1.9050 F 0 0 0 0 0 0 4.9757 9.6563 1.3065 H 0 0 0 0 0 0 4.5744 8.2124 2.2282 H 0 0 0 0 0 0 4.7199 8.1383 0.4549 H 0 0 0 0 0 0 3.4429 6.3724 1.2548 H 0 0 0 0 0 0 -0.7133 5.3330 1.3546 H 0 0 0 0 0 0 -0.2679 9.7695 -0.8388 H 0 0 0 0 0 0 0.0718 11.3489 -0.1320 H 0 0 0 0 0 0 1.4068 10.2881 -0.5780 H 0 0 0 0 0 0 -2.6858 6.3276 2.0439 H 0 0 0 0 0 0 -3.6181 7.4662 1.0806 H 0 0 0 0 0 0 -2.5714 6.3101 0.2662 H 0 0 0 0 0 0 0.0651 3.7726 0.4054 H 0 0 0 0 0 0 0.2633 0.2675 0.2029 H 0 0 0 0 0 0 -0.4836 3.7515 -1.6187 H 0 0 0 0 0 0 -1.4002 -1.2174 -0.7398 H 0 0 0 0 0 0 -2.3255 -3.2660 0.3176 H 0 0 0 0 0 0 -5.3867 -0.9200 2.2183 H 0 0 0 0 0 0 -4.4651 1.1402 1.1791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04469958 > 30.4726 > 0.000156701 > 1 > ZINC04469958-5564 $$$$ ZINC04470034 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.8893 -1.1635 -0.2344 C 0 0 0 0 0 0 2.8222 -1.0225 0.9539 C 0 0 0 0 0 0 4.0407 -1.5867 0.9647 C 0 0 0 0 0 0 2.3004 -0.2136 2.1315 C 0 0 0 0 0 0 2.1358 1.2027 1.8178 N 0 0 0 0 0 0 3.0986 2.2094 1.8762 C 0 0 0 0 0 0 4.5087 2.1489 2.2625 C 0 0 0 0 0 0 5.0669 1.1172 2.6288 O 0 0 0 0 0 0 5.1384 3.3360 2.1845 N 0 0 0 0 0 0 6.1115 3.3485 2.4372 H 0 0 0 0 0 0 4.6054 4.5263 1.8037 C 0 0 0 0 0 0 5.3177 5.5284 1.7839 O 0 0 0 0 0 0 3.2814 4.5539 1.4558 N 0 0 0 0 0 0 2.5053 3.3643 1.4895 C 0 0 0 0 0 0 1.1700 3.1525 1.1758 N 0 0 0 0 0 0 1.0193 1.8432 1.3896 C 0 0 0 0 0 0 -0.1612 1.1325 1.1935 N 0 0 0 0 0 0 -1.2574 1.7472 0.7616 N 0 0 0 0 0 0 -2.2899 1.0190 0.5314 C 0 0 0 0 0 0 -3.5665 1.5270 0.0692 C 0 0 0 0 0 0 -4.6483 0.7619 -0.1880 C 0 0 0 0 0 0 -4.7609 -0.7052 -0.1400 C 0 0 0 0 0 0 -3.8604 -1.5406 -0.8390 C 0 0 0 0 0 0 -3.9913 -2.9415 -0.7752 C 0 0 0 0 0 0 -5.0273 -3.5180 -0.0162 C 0 0 0 0 0 0 -5.9354 -2.6917 0.6726 C 0 0 0 0 0 0 -5.8041 -1.2908 0.6066 C 0 0 0 0 0 0 -3.7768 3.4824 -0.1970 Br 0 0 0 0 0 0 2.6564 5.8101 1.0397 C 0 0 0 0 0 0 0.9464 -1.6185 0.0684 H 0 0 0 0 0 0 1.6801 -0.1889 -0.6772 H 0 0 0 0 0 0 2.3290 -1.7904 -1.0111 H 0 0 0 0 0 0 4.4051 -2.1625 0.1265 H 0 0 0 0 0 0 4.7010 -1.4785 1.8143 H 0 0 0 0 0 0 2.9733 -0.3073 2.9843 H 0 0 0 0 0 0 1.3520 -0.6303 2.4696 H 0 0 0 0 0 0 -0.1323 0.1376 1.3545 H 0 0 0 0 0 0 -2.2636 -0.0603 0.6814 H 0 0 0 0 0 0 -5.5469 1.2745 -0.5005 H 0 0 0 0 0 0 -3.0743 -1.1105 -1.4430 H 0 0 0 0 0 0 -3.3027 -3.5746 -1.3162 H 0 0 0 0 0 0 -5.1313 -4.5928 0.0308 H 0 0 0 0 0 0 -6.7358 -3.1319 1.2499 H 0 0 0 0 0 0 -6.5069 -0.6650 1.1384 H 0 0 0 0 0 0 2.7484 6.5612 1.8251 H 0 0 0 0 0 0 3.1406 6.1965 0.1421 H 0 0 0 0 0 0 1.5951 5.6937 0.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04470034 > -12.8713 > 0.000119291 > 1 > ZINC04470034-5565 $$$$ ZINC04470041 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0045 6.6209 -5.2585 C 0 0 0 0 0 0 1.4617 7.5368 -4.2758 O 0 0 0 0 0 0 1.9275 7.0350 -3.0773 C 0 0 0 0 0 0 1.8652 5.6669 -2.7195 C 0 0 0 0 0 0 2.3647 5.2292 -1.4729 C 0 0 0 0 0 0 2.9197 6.1637 -0.5715 C 0 0 0 0 0 0 2.9845 7.5369 -0.9089 C 0 0 0 0 0 0 2.4840 7.9572 -2.1625 C 0 0 0 0 0 0 2.5504 9.2820 -2.5071 O 0 0 0 0 0 0 1.4391 10.0300 -2.0457 C 0 0 0 0 0 0 3.5086 8.5070 -0.0784 O 0 0 0 0 0 0 4.0077 8.1128 1.1904 C 0 0 0 0 0 0 2.2876 3.8437 -1.1076 N 0 0 0 0 0 0 1.2201 3.4826 -0.3307 C 0 0 0 0 0 0 0.2845 4.2672 -0.1497 O 0 0 0 0 0 0 1.2121 2.1108 0.2073 C 0 0 0 0 0 0 0.4089 1.6967 1.2152 C 0 0 0 0 0 0 -0.3916 2.5556 2.0663 C 0 0 0 0 0 0 -1.7119 2.3693 2.2128 N 0 0 0 0 0 0 -2.2556 1.6769 1.7269 H 0 0 0 0 0 0 -2.1540 3.3393 3.0952 C 0 0 0 0 0 0 -3.4097 3.6790 3.6289 C 0 0 0 0 0 0 -3.4959 4.7570 4.5331 C 0 0 0 0 0 0 -2.3360 5.4767 4.8924 C 0 0 0 0 0 0 -1.0800 5.1256 4.3515 C 0 0 0 0 0 0 -0.9683 4.0532 3.4430 C 0 0 0 0 0 0 0.1409 3.5296 2.7998 N 0 0 0 0 0 0 2.1435 1.1623 -0.3899 C 0 0 0 0 0 0 2.1380 -0.0484 -0.1701 O 0 0 0 0 0 0 3.0809 1.6744 -1.1913 N 0 0 0 0 0 0 3.2569 2.9673 -1.5462 C 0 0 0 0 0 0 4.5980 3.3209 -2.4774 S 0 0 0 0 0 0 0.7310 7.1692 -6.1599 H 0 0 0 0 0 0 1.7823 5.9061 -5.5310 H 0 0 0 0 0 0 0.1187 6.0827 -4.9191 H 0 0 0 0 0 0 1.4381 4.9362 -3.3877 H 0 0 0 0 0 0 3.2856 5.8063 0.3782 H 0 0 0 0 0 0 0.5058 9.6439 -2.4582 H 0 0 0 0 0 0 1.3728 10.0145 -0.9570 H 0 0 0 0 0 0 1.5416 11.0681 -2.3609 H 0 0 0 0 0 0 4.8380 7.4123 1.0920 H 0 0 0 0 0 0 4.3792 8.9910 1.7183 H 0 0 0 0 0 0 3.2255 7.6654 1.8053 H 0 0 0 0 0 0 0.4711 0.6704 1.5491 H 0 0 0 0 0 0 -4.2959 3.1285 3.3532 H 0 0 0 0 0 0 -4.4530 5.0362 4.9536 H 0 0 0 0 0 0 -2.4095 6.3035 5.5858 H 0 0 0 0 0 0 -0.1913 5.6733 4.6219 H 0 0 0 0 0 0 3.7591 1.0214 -1.5528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 M END > ZINC04470041 > -21.0489 > 9.70273e-05 > 1 > ZINC04470041-5566 $$$$ ZINC04470047 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7302 0.1803 -2.1627 C 0 0 0 0 0 0 7.3350 0.7888 -2.3140 C 0 0 0 0 0 0 6.6658 0.6867 -1.0659 O 0 0 0 0 0 0 5.3824 1.1784 -0.9694 C 0 0 0 0 0 0 4.7501 1.0613 0.2840 C 0 0 0 0 0 0 3.4396 1.5354 0.4804 C 0 0 0 0 0 0 2.7401 2.1421 -0.5858 C 0 0 0 0 0 0 3.3633 2.2578 -1.8485 C 0 0 0 0 0 0 4.6749 1.7820 -2.0387 C 0 0 0 0 0 0 1.4037 2.6194 -0.3893 N 0 0 0 0 0 0 0.4015 1.7021 -0.5582 C 0 0 0 0 0 0 0.6407 0.5955 -1.0500 O 0 0 0 0 0 0 -0.9650 2.1232 -0.1996 C 0 0 0 0 0 0 -2.0061 1.2712 -0.0480 C 0 0 0 0 0 0 -1.9173 -0.1749 0.0025 C 0 0 0 0 0 0 -2.6030 -0.9530 -0.8484 N 0 0 0 0 0 0 -3.1749 -0.6182 -1.6045 H 0 0 0 0 0 0 -2.3098 -2.2629 -0.5119 C 0 0 0 0 0 0 -2.6900 -3.5151 -1.0265 C 0 0 0 0 0 0 -2.1895 -4.6825 -0.4151 C 0 0 0 0 0 0 -1.3232 -4.5869 0.6952 C 0 0 0 0 0 0 -0.9497 -3.3241 1.2043 C 0 0 0 0 0 0 -1.4345 -2.1418 0.6087 C 0 0 0 0 0 0 -1.2164 -0.8137 0.9351 N 0 0 0 0 0 0 -1.1853 3.5488 0.0074 C 0 0 0 0 0 0 -2.2920 4.0665 0.1551 O 0 0 0 0 0 0 -0.0950 4.3164 0.0736 N 0 0 0 0 0 0 1.1971 3.9411 -0.0574 C 0 0 0 0 0 0 2.3532 5.1257 0.1737 S 0 0 0 0 0 0 9.3040 0.7074 -1.4002 H 0 0 0 0 0 0 8.6679 -0.8679 -1.8700 H 0 0 0 0 0 0 9.2848 0.2357 -3.0993 H 0 0 0 0 0 0 6.7828 0.2524 -3.0872 H 0 0 0 0 0 0 7.4214 1.8339 -2.6156 H 0 0 0 0 0 0 5.2797 0.5993 1.1040 H 0 0 0 0 0 0 2.9773 1.4290 1.4507 H 0 0 0 0 0 0 2.8397 2.7130 -2.6760 H 0 0 0 0 0 0 5.1157 1.8919 -3.0170 H 0 0 0 0 0 0 -2.9758 1.6674 0.2188 H 0 0 0 0 0 0 -3.3518 -3.5868 -1.8757 H 0 0 0 0 0 0 -2.4677 -5.6559 -0.7971 H 0 0 0 0 0 0 -0.9414 -5.4864 1.1587 H 0 0 0 0 0 0 -0.2866 -3.2452 2.0512 H 0 0 0 0 0 0 -0.2522 5.2927 0.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 M END > ZINC04470047 > -41.366 > 0.000126064 > 1 > ZINC04470047-5567 $$$$ ZINC04470205 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8883 0.8345 1.1419 C 0 0 0 0 0 0 -0.4164 1.7735 0.1863 O 0 0 0 0 0 0 0.9189 2.1121 0.2122 C 0 0 0 0 0 0 1.8554 1.5884 1.1341 C 0 0 0 0 0 0 3.2022 1.9915 1.0872 C 0 0 0 0 0 0 3.6362 2.9238 0.1159 C 0 0 0 0 0 0 2.7115 3.4572 -0.8083 C 0 0 0 0 0 0 1.3580 3.0424 -0.7494 C 0 0 0 0 0 0 3.2000 4.3673 -1.7268 O 0 0 0 0 0 0 2.2962 4.9079 -2.6803 C 0 0 0 0 0 0 4.9706 3.3933 -0.0101 N 0 0 0 0 0 0 6.0882 3.0396 0.6452 C 0 0 0 0 0 0 6.1397 2.1983 1.5389 O 0 0 0 0 0 0 7.3654 3.7620 0.2214 C 0 0 0 0 0 0 8.5727 2.8081 0.0826 C 0 0 2 0 0 0 8.5696 2.0436 0.8608 H 0 0 0 0 0 0 9.9010 3.5430 0.2000 C 0 0 0 0 0 0 10.1767 4.2585 1.1586 O 0 0 0 0 0 0 10.7301 3.3457 -0.8250 N 0 0 0 0 0 0 10.3088 2.5640 -1.8915 C 0 0 0 0 0 0 11.0332 2.3284 -2.9390 N 0 0 0 0 0 0 12.3052 2.9058 -3.0325 C 0 0 0 0 0 0 13.4357 2.1125 -2.7412 C 0 0 0 0 0 0 14.7320 2.6552 -2.8297 C 0 0 0 0 0 0 14.9086 3.9956 -3.2207 C 0 0 0 0 0 0 13.7874 4.7898 -3.5282 C 0 0 0 0 0 0 12.4886 4.2521 -3.4414 C 0 0 0 0 0 0 11.1410 5.2646 -3.8285 Cl 0 0 0 0 0 0 8.6341 1.9918 -1.5235 S 0 0 0 0 0 0 -0.7526 1.2000 2.1607 H 0 0 0 0 0 0 -1.9553 0.6720 0.9900 H 0 0 0 0 0 0 -0.3896 -0.1296 1.0335 H 0 0 0 0 0 0 1.5690 0.8748 1.8911 H 0 0 0 0 0 0 3.8794 1.5686 1.8125 H 0 0 0 0 0 0 0.6219 3.4260 -1.4381 H 0 0 0 0 0 0 2.8311 5.5976 -3.3331 H 0 0 0 0 0 0 1.8652 4.1275 -3.3091 H 0 0 0 0 0 0 1.4942 5.4677 -2.1971 H 0 0 0 0 0 0 5.0720 4.0891 -0.7343 H 0 0 0 0 0 0 7.2120 4.3129 -0.7070 H 0 0 0 0 0 0 7.5621 4.5099 0.9912 H 0 0 0 0 0 0 11.6347 3.7871 -0.8330 H 0 0 0 0 0 0 13.3098 1.0798 -2.4483 H 0 0 0 0 0 0 15.5910 2.0400 -2.6023 H 0 0 0 0 0 0 15.9029 4.4129 -3.2921 H 0 0 0 0 0 0 13.9215 5.8163 -3.8362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04470205 > 15_R_29_17_14_16 > -23.2565 > 0.000144736 > 1 > 15_R_29_17_14_16 > 15_R_29_17_14_16 > ZINC04470205-5568 $$$$ ZINC04470207 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5963 1.3024 -5.6743 C 0 0 0 0 0 0 -1.1541 0.8626 -5.8641 C 0 0 0 0 0 0 -0.7422 0.4301 -7.1416 C 0 0 0 0 0 0 0.5899 0.0402 -7.3675 C 0 0 0 0 0 0 1.5230 0.0827 -6.3165 C 0 0 0 0 0 0 1.1280 0.5072 -5.0314 C 0 0 0 0 0 0 -0.2177 0.8838 -4.7970 C 0 0 0 0 0 0 -0.5757 1.3433 -3.5055 N 0 0 0 0 0 0 -1.3782 0.7030 -2.6414 C 0 0 0 0 0 0 -2.0057 -0.3168 -2.9162 O 0 0 0 0 0 0 -1.4993 1.3089 -1.2467 C 0 0 0 0 0 0 -1.2168 0.2693 -0.1415 C 0 0 2 0 0 0 -1.6554 -0.6987 -0.3892 H 0 0 0 0 0 0 -1.7976 0.6824 1.2042 C 0 0 0 0 0 0 -2.9735 1.0037 1.3448 O 0 0 0 0 0 0 -0.9182 0.6733 2.2064 N 0 0 0 0 0 0 0.4063 0.3592 1.9381 C 0 0 0 0 0 0 1.3328 0.3323 2.8427 N 0 0 0 0 0 0 0.9927 0.6158 4.1670 C 0 0 0 0 0 0 1.1557 1.9230 4.6732 C 0 0 0 0 0 0 0.8197 2.2118 6.0103 C 0 0 0 0 0 0 0.3284 1.1940 6.8496 C 0 0 0 0 0 0 0.1764 -0.1144 6.3528 C 0 0 0 0 0 0 0.5121 -0.4049 5.0162 C 0 0 0 0 0 0 -0.0837 1.5491 8.4858 Cl 0 0 0 0 0 0 0.5456 0.0399 0.1639 S 0 0 0 0 0 0 2.1543 0.5312 -3.9110 C 0 0 0 0 0 0 -2.6554 2.2018 -5.0619 H 0 0 0 0 0 0 -3.0720 1.5217 -6.6300 H 0 0 0 0 0 0 -3.1685 0.5127 -5.1871 H 0 0 0 0 0 0 -1.4481 0.3980 -7.9587 H 0 0 0 0 0 0 0.8963 -0.2902 -8.3495 H 0 0 0 0 0 0 2.5435 -0.2180 -6.5040 H 0 0 0 0 0 0 -0.0430 2.1203 -3.1516 H 0 0 0 0 0 0 -2.5208 1.6829 -1.1611 H 0 0 0 0 0 0 -0.8457 2.1742 -1.1347 H 0 0 0 0 0 0 -1.2094 0.9159 3.1398 H 0 0 0 0 0 0 1.5416 2.7081 4.0388 H 0 0 0 0 0 0 0.9432 3.2131 6.3959 H 0 0 0 0 0 0 -0.1927 -0.8957 7.0008 H 0 0 0 0 0 0 0.4025 -1.4147 4.6466 H 0 0 0 0 0 0 1.8192 -0.0859 -3.0765 H 0 0 0 0 0 0 3.1173 0.1440 -4.2444 H 0 0 0 0 0 0 2.3067 1.5492 -3.5532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04470207 > 12_R_26_14_11_13 > -26.8227 > 5.08957e-05 > 1 > 12_R_26_14_11_13 > 12_R_26_14_11_13 > ZINC04470207-5569 $$$$ ZINC04470266 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8139 -7.5682 -0.2767 C 0 0 0 0 0 0 1.4066 -7.4487 -0.8509 C 0 0 0 0 0 0 0.9270 -8.4117 -1.4470 O 0 0 0 0 0 0 0.6817 -6.1594 -0.6575 C 0 0 0 0 0 0 -0.6136 -6.0081 -1.2001 C 0 0 0 0 0 0 -1.3266 -4.8042 -1.0381 C 0 0 0 0 0 0 -0.7568 -3.7200 -0.3318 C 0 0 0 0 0 0 0.5367 -3.8746 0.2189 C 0 0 0 0 0 0 1.2499 -5.0785 0.0563 C 0 0 0 0 0 0 -1.4996 -2.5136 -0.1603 N 0 0 0 0 0 0 -1.0361 -1.2423 -0.0635 C 0 0 0 0 0 0 0.1431 -0.9017 -0.1535 O 0 0 0 0 0 0 -2.2172 -0.3953 0.1147 C 0 0 0 0 0 0 -2.2358 0.9505 0.2669 C 0 0 0 0 0 0 -1.1108 1.8897 0.4225 C 0 0 0 0 0 0 -1.1055 3.0785 -0.3377 C 0 0 0 0 0 0 -0.0495 4.0181 -0.2216 C 0 0 0 0 0 0 1.0035 3.7470 0.6799 C 0 0 0 0 0 0 1.0010 2.5665 1.4482 C 0 0 0 0 0 0 -0.0533 1.6461 1.3242 C 0 0 0 0 0 0 2.4258 2.2240 2.6660 Br 0 0 0 0 0 0 2.0373 4.6291 0.8208 O 0 0 0 0 0 0 0.0145 5.1952 -0.9396 O 0 0 0 0 0 0 -1.0017 5.4628 -1.8930 C 0 0 0 0 0 0 -3.3643 -1.2681 0.0479 C 0 0 0 0 0 0 -4.6620 -0.9193 0.0769 C 0 0 0 0 0 0 -2.8852 -2.5390 -0.0771 N 0 0 0 0 0 0 -3.3944 -3.2554 -0.5720 H 0 0 0 0 0 0 2.7938 -7.4479 0.8059 H 0 0 0 0 0 0 3.2295 -8.5493 -0.5058 H 0 0 0 0 0 0 3.4659 -6.8098 -0.7090 H 0 0 0 0 0 0 -1.0666 -6.8217 -1.7505 H 0 0 0 0 0 0 -2.3084 -4.7243 -1.4786 H 0 0 0 0 0 0 0.9964 -3.0709 0.7763 H 0 0 0 0 0 0 2.2358 -5.1496 0.4911 H 0 0 0 0 0 0 -3.2014 1.4209 0.3661 H 0 0 0 0 0 0 -1.9261 3.2487 -1.0171 H 0 0 0 0 0 0 -0.0398 0.7482 1.9236 H 0 0 0 0 0 0 2.6763 4.3043 1.4384 H 0 0 0 0 0 0 -1.9798 5.5516 -1.4186 H 0 0 0 0 0 0 -0.7885 6.4106 -2.3871 H 0 0 0 0 0 0 -1.0396 4.6912 -2.6632 H 0 0 0 0 0 0 -4.9771 0.1096 0.1687 H 0 0 0 0 0 0 -5.4428 -1.6635 0.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04470266 > 55.8642 > 7.13036e-05 > 1 > ZINC04470266-5570 $$$$ ZINC04470279 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7430 3.9682 -4.6480 C 0 0 0 0 0 0 -5.2296 4.0284 -4.3390 C 0 0 0 0 0 0 -6.1471 4.0819 -5.4096 C 0 0 0 0 0 0 -7.5306 4.1545 -5.1626 C 0 0 0 0 0 0 -8.0086 4.1764 -3.8400 C 0 0 0 0 0 0 -7.1033 4.1200 -2.7646 C 0 0 0 0 0 0 -5.7122 4.0402 -3.0035 C 0 0 0 0 0 0 -4.8243 3.9757 -1.8922 N 0 0 0 0 0 0 -4.5671 5.0032 -1.0727 C 0 0 0 0 0 0 -5.0349 6.1384 -1.1442 O 0 0 0 0 0 0 -3.5870 4.6037 0.0181 C 0 0 0 0 0 0 -3.2899 3.1302 -0.2955 C 0 0 1 0 0 0 -3.6154 2.5014 0.5337 H 0 0 0 0 0 0 -4.1688 2.8712 -1.5127 C 0 0 0 0 0 0 -4.2502 1.7530 -2.0280 O 0 0 0 0 0 0 -1.5141 2.8607 -0.6079 S 0 0 0 0 0 0 -1.2643 1.0517 -0.3728 C 0 0 0 0 0 0 -0.1803 0.4142 -0.0938 N 0 0 0 0 0 0 0.9246 1.2994 0.0441 N 0 0 0 0 0 0 2.0585 0.7688 0.2901 C 0 0 0 0 0 0 2.4251 -0.6457 0.5810 C 0 0 0 0 0 0 3.6523 -1.1453 0.0890 C 0 0 0 0 0 0 4.0515 -2.4702 0.3572 C 0 0 0 0 0 0 3.2307 -3.3104 1.1317 C 0 0 0 0 0 0 2.0137 -2.8227 1.6412 C 0 0 0 0 0 0 1.6169 -1.4978 1.3711 C 0 0 0 0 0 0 3.7189 -4.9311 1.4610 Cl 0 0 0 0 0 0 -2.4111 0.3230 -0.5530 N 0 0 0 0 0 0 -3.3522 2.9719 -4.4401 H 0 0 0 0 0 0 -3.5478 4.1924 -5.6968 H 0 0 0 0 0 0 -3.1922 4.6932 -4.0487 H 0 0 0 0 0 0 -5.7943 4.0708 -6.4307 H 0 0 0 0 0 0 -8.2252 4.1978 -5.9889 H 0 0 0 0 0 0 -9.0702 4.2378 -3.6499 H 0 0 0 0 0 0 -7.4852 4.1405 -1.7542 H 0 0 0 0 0 0 -4.0486 4.7271 0.9978 H 0 0 0 0 0 0 -2.7018 5.2382 -0.0316 H 0 0 0 0 0 0 2.9201 1.4416 0.2853 H 0 0 0 0 0 0 4.2934 -0.5128 -0.5083 H 0 0 0 0 0 0 4.9877 -2.8440 -0.0307 H 0 0 0 0 0 0 1.3852 -3.4639 2.2415 H 0 0 0 0 0 0 0.6853 -1.1328 1.7791 H 0 0 0 0 0 0 -2.3663 -0.6831 -0.5543 H 0 0 0 0 0 0 -3.1820 0.6691 -1.1256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04470279 > 12_S_16_14_11_13 > 0.295744 > 0.000103233 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC04470279-5571 $$$$ ZINC04470300 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5287 7.3881 -0.7195 C 0 0 0 0 0 0 7.3207 6.6808 -0.1028 C 0 0 0 0 0 0 6.7308 5.8560 -1.0967 O 0 0 0 0 0 0 5.6150 5.1215 -0.7588 C 0 0 0 0 0 0 5.0509 4.3191 -1.7685 C 0 0 0 0 0 0 3.9112 3.5327 -1.5165 C 0 0 0 0 0 0 3.3063 3.5335 -0.2377 C 0 0 0 0 0 0 3.8708 4.3413 0.7778 C 0 0 0 0 0 0 5.0119 5.1258 0.5223 C 0 0 0 0 0 0 2.1479 2.7328 0.0253 N 0 0 0 0 0 0 1.0677 2.6643 -0.7700 C 0 0 0 0 0 0 0.8922 3.2608 -1.8316 O 0 0 0 0 0 0 0.0153 1.7266 -0.2029 C 0 0 0 0 0 0 0.6484 1.2345 1.1032 C 0 0 1 0 0 0 0.8011 0.1559 1.0556 H 0 0 0 0 0 0 1.9971 1.9432 1.1009 C 0 0 0 0 0 0 2.8299 1.7419 1.9892 O 0 0 0 0 0 0 -0.3916 1.6402 2.5445 S 0 0 0 0 0 0 0.1721 0.4895 3.8659 C 0 0 0 0 0 0 -0.4603 0.0876 4.9135 N 0 0 0 0 0 0 -1.7690 0.6417 4.9800 N 0 0 0 0 0 0 -2.6516 -0.0529 5.5853 C 0 0 0 0 0 0 -2.5848 -1.4056 6.1414 C 0 0 0 0 0 0 -3.1545 -1.8378 7.3127 C 0 0 0 0 0 0 -2.9552 -3.2293 7.5585 C 0 0 0 0 0 0 -2.2508 -3.8496 6.5603 C 0 0 0 0 0 0 -1.8205 -2.7330 5.2923 S 0 0 0 0 0 0 1.4535 0.0413 3.6777 N 0 0 0 0 0 0 9.0166 8.0358 0.0088 H 0 0 0 0 0 0 9.2642 6.6654 -1.0731 H 0 0 0 0 0 0 8.2282 8.0028 -1.5682 H 0 0 0 0 0 0 6.6032 7.4224 0.2519 H 0 0 0 0 0 0 7.6430 6.0798 0.7489 H 0 0 0 0 0 0 5.4998 4.3096 -2.7508 H 0 0 0 0 0 0 3.5073 2.9328 -2.3195 H 0 0 0 0 0 0 3.4356 4.3673 1.7666 H 0 0 0 0 0 0 5.4056 5.7228 1.3300 H 0 0 0 0 0 0 -0.1713 0.9091 -0.8993 H 0 0 0 0 0 0 -0.9168 2.2704 -0.0473 H 0 0 0 0 0 0 -3.6273 0.4177 5.7303 H 0 0 0 0 0 0 -3.6979 -1.2051 7.9993 H 0 0 0 0 0 0 -3.3336 -3.7181 8.4451 H 0 0 0 0 0 0 -1.9592 -4.8874 6.4851 H 0 0 0 0 0 0 2.1342 0.5750 3.1374 H 0 0 0 0 0 0 1.8908 -0.5121 4.3967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04470300 > 14_S_18_16_13_15 > 0.0199237 > 9.10481e-05 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC04470300-5572 $$$$ ZINC04474342 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.1693 5.1825 3.8163 C 0 0 0 0 0 0 9.6088 5.4838 2.5471 O 0 0 0 0 0 0 8.2998 5.1231 2.3138 C 0 0 0 0 0 0 7.7757 5.4115 1.0397 C 0 0 0 0 0 0 6.4488 5.0771 0.7099 C 0 0 0 0 0 0 5.6099 4.4441 1.6571 C 0 0 0 0 0 0 6.1351 4.1563 2.9393 C 0 0 0 0 0 0 7.4638 4.4896 3.2650 C 0 0 0 0 0 0 4.2580 4.1026 1.3238 N 0 0 0 0 0 0 3.3901 4.9341 0.7241 C 0 0 0 0 0 0 3.5996 6.0949 0.3727 O 0 0 0 0 0 0 2.0325 4.2830 0.5268 C 0 0 0 0 0 0 2.2513 2.8650 1.0584 C 0 0 1 0 0 0 2.2038 2.1641 0.2255 H 0 0 0 0 0 0 3.6851 2.9116 1.5730 C 0 0 0 0 0 0 4.2006 1.9669 2.1715 O 0 0 0 0 0 0 1.0550 2.4094 2.3521 S 0 0 0 0 0 0 0.9378 0.6110 2.1257 C 0 0 0 0 0 0 1.4188 -0.0808 1.1596 N 0 0 0 0 0 0 0.2217 0.0330 3.1558 N 0 0 0 0 0 0 -0.0179 -1.2752 3.2241 N 0 0 0 0 0 0 -0.7435 -1.7518 4.1806 C 0 0 0 0 0 0 -1.5134 -0.9776 5.1761 C 0 0 0 0 0 0 -2.2953 0.1415 4.8010 C 0 0 0 0 0 0 -3.0298 0.8573 5.7667 C 0 0 0 0 0 0 -2.9987 0.4536 7.1148 C 0 0 0 0 0 0 -2.2413 -0.6717 7.4924 C 0 0 0 0 0 0 -1.5068 -1.3894 6.5285 C 0 0 0 0 0 0 -0.7899 -2.4717 6.9163 F 0 0 0 0 0 0 9.6377 5.6960 4.6185 H 0 0 0 0 0 0 10.1661 4.1088 4.0086 H 0 0 0 0 0 0 11.2059 5.5184 3.8405 H 0 0 0 0 0 0 8.4021 5.8961 0.3054 H 0 0 0 0 0 0 6.0841 5.3158 -0.2789 H 0 0 0 0 0 0 5.5247 3.6705 3.6869 H 0 0 0 0 0 0 7.8175 4.2452 4.2543 H 0 0 0 0 0 0 1.7621 4.2864 -0.5292 H 0 0 0 0 0 0 1.2762 4.8348 1.0849 H 0 0 0 0 0 0 1.1903 -1.0528 1.3321 H 0 0 0 0 0 0 -0.0903 0.6224 3.9169 H 0 0 0 0 0 0 -0.7932 -2.8377 4.2738 H 0 0 0 0 0 0 -2.3531 0.4434 3.7642 H 0 0 0 0 0 0 -3.6263 1.7098 5.4720 H 0 0 0 0 0 0 -3.5638 0.9985 7.8580 H 0 0 0 0 0 0 -2.2221 -0.9922 8.5239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC04474342 > 13_S_17_15_12_14 > 15.0267 > 9.2568e-05 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC04474342-5573 $$$$ ZINC04478201 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.7049 -5.2434 -2.0572 C 0 0 0 0 0 0 -9.2836 -5.6621 -1.6712 C 0 0 0 0 0 0 -8.5063 -4.5029 -1.4218 O 0 0 0 0 0 0 -7.2150 -4.6384 -1.0647 C 0 0 0 0 0 0 -6.6532 -5.7268 -0.9379 O 0 0 0 0 0 0 -6.5313 -3.3305 -0.8375 C 0 0 0 0 0 0 -5.1711 -3.3198 -0.4558 C 0 0 0 0 0 0 -4.4949 -2.1046 -0.2335 C 0 0 0 0 0 0 -5.1662 -0.8753 -0.3880 C 0 0 0 0 0 0 -6.5265 -0.8783 -0.7706 C 0 0 0 0 0 0 -7.2028 -2.0945 -0.9930 C 0 0 0 0 0 0 -4.4789 0.2653 -0.1696 N 0 0 0 0 0 0 -4.9963 1.4896 -0.2445 N 0 0 0 0 0 0 -4.2848 2.5616 -0.0990 C 0 0 0 0 0 0 -2.8494 2.7689 0.0173 C 0 0 0 0 0 0 -2.5561 4.0183 0.2245 N 0 0 0 0 0 0 -3.7847 4.6630 0.1920 N 0 0 0 0 0 0 -4.8281 3.8543 -0.0134 C 0 0 0 0 0 0 -3.7830 6.1207 0.3755 C 0 0 0 0 0 0 -1.7379 1.7969 -0.1028 C 0 0 0 0 0 0 -1.7269 0.8502 -1.1521 C 0 0 0 0 0 0 -0.6561 -0.0602 -1.2518 C 0 0 0 0 0 0 0.4006 -0.0158 -0.3209 C 0 0 0 0 0 0 0.3944 0.9435 0.7111 C 0 0 0 0 0 0 -0.6715 1.8590 0.8223 C 0 0 0 0 0 0 1.7050 -1.1337 -0.4481 Cl 0 0 0 0 0 0 -11.3251 -6.1179 -2.2549 H 0 0 0 0 0 0 -11.1774 -4.6733 -1.2571 H 0 0 0 0 0 0 -10.7022 -4.6264 -2.9560 H 0 0 0 0 0 0 -8.8319 -6.2457 -2.4750 H 0 0 0 0 0 0 -9.3058 -6.2924 -0.7808 H 0 0 0 0 0 0 -4.6381 -4.2528 -0.3311 H 0 0 0 0 0 0 -3.4549 -2.1369 0.0571 H 0 0 0 0 0 0 -7.0673 0.0461 -0.9004 H 0 0 0 0 0 0 -8.2429 -2.0664 -1.2850 H 0 0 0 0 0 0 -3.5113 0.1102 0.0916 H 0 0 0 0 0 0 -6.5165 5.0747 -0.0361 H 0 0 0 0 0 0 -2.7710 6.5003 0.5253 H 0 0 0 0 0 0 -4.2024 6.6139 -0.5016 H 0 0 0 0 0 0 -4.3789 6.3941 1.2465 H 0 0 0 0 0 0 -2.5167 0.8146 -1.8907 H 0 0 0 0 0 0 -0.6354 -0.7915 -2.0479 H 0 0 0 0 0 0 1.2137 0.9739 1.4159 H 0 0 0 0 0 0 -0.6588 2.5893 1.6194 H 0 0 0 0 0 0 -6.1420 4.1403 -0.1078 N 0 3 0 0 0 0 -6.7701 3.3547 -0.2455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 2 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 37 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04478201 > 84.3462 > 8.05908e-05 > 1 > ZINC04478201-5574 $$$$ ZINC04479860 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3027 7.4060 -7.9701 C 0 0 0 0 0 0 2.7806 7.7748 -6.5770 C 0 0 0 0 0 0 4.0724 7.3804 -6.1639 C 0 0 0 0 0 0 4.5402 7.7117 -4.8776 C 0 0 0 0 0 0 3.7108 8.4378 -4.0035 C 0 0 0 0 0 0 2.4233 8.8396 -4.4052 C 0 0 0 0 0 0 1.9509 8.5104 -5.6943 C 0 0 0 0 0 0 0.5611 8.9554 -6.1138 C 0 0 0 0 0 0 4.2855 8.8433 -2.3561 S 0 0 0 0 0 0 3.6995 10.1318 -1.9640 O 0 0 0 0 0 0 5.7342 8.6060 -2.2758 O 0 0 0 0 0 0 3.5183 7.6497 -1.3915 N 0 0 2 0 0 0 3.9798 6.2600 -1.4394 C 0 0 0 0 0 0 5.0868 6.0167 -0.4022 C 0 0 0 0 0 0 5.6315 4.6041 -0.4770 C 0 0 0 0 0 0 6.9876 4.4135 -0.8687 C 0 0 0 0 0 0 7.4288 2.6847 -0.8974 S 0 0 0 0 0 0 5.7798 2.2775 -0.3867 C 0 0 0 0 0 0 5.0471 3.4193 -0.2359 N 0 0 0 0 0 0 3.7779 3.2226 0.1447 N 0 0 0 0 0 0 3.8049 1.8888 0.2162 C 0 0 0 0 0 0 4.9967 1.2759 -0.1020 N 0 0 0 0 0 0 2.6105 1.1062 0.6104 C 0 0 0 0 0 0 1.4014 1.7471 0.9725 C 0 0 0 0 0 0 0.2648 1.0033 1.3476 C 0 0 0 0 0 0 0.3192 -0.4022 1.3667 C 0 0 0 0 0 0 1.5113 -1.0586 1.0108 C 0 0 0 0 0 0 2.6440 -0.3082 0.6371 C 0 0 0 0 0 0 2.0819 8.3036 -8.5482 H 0 0 0 0 0 0 3.0572 6.8369 -8.5138 H 0 0 0 0 0 0 1.4003 6.7967 -7.9167 H 0 0 0 0 0 0 4.7139 6.8233 -6.8318 H 0 0 0 0 0 0 5.5281 7.4146 -4.5569 H 0 0 0 0 0 0 1.8130 9.4053 -3.7160 H 0 0 0 0 0 0 0.6150 9.5999 -6.9915 H 0 0 0 0 0 0 -0.0611 8.0931 -6.3542 H 0 0 0 0 0 0 0.0645 9.5151 -5.3205 H 0 0 0 0 0 0 2.5074 7.7703 -1.3799 H 0 0 0 0 0 0 4.3397 6.0270 -2.4422 H 0 0 0 0 0 0 3.1355 5.5980 -1.2432 H 0 0 0 0 0 0 4.6947 6.1760 0.6028 H 0 0 0 0 0 0 5.9024 6.7286 -0.5307 H 0 0 0 0 0 0 7.7091 5.1786 -1.1282 H 0 0 0 0 0 0 1.3450 2.8260 0.9644 H 0 0 0 0 0 0 -0.6476 1.5130 1.6214 H 0 0 0 0 0 0 -0.5505 -0.9753 1.6546 H 0 0 0 0 0 0 1.5600 -2.1378 1.0244 H 0 0 0 0 0 0 3.5533 -0.8258 0.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04479860 > 0.827744 > 6.20258e-05 > 1 > 12_S_9_13_38 > 12_S_9_13_38 > ZINC04479860-5575 $$$$ ZINC04481585 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.5676 -4.0836 -2.2936 C 0 0 0 0 0 0 1.7788 -3.8655 -0.9975 C 0 0 0 0 0 0 1.6367 -2.3794 -0.6394 C 0 0 0 0 0 0 0.8462 -2.1614 0.6590 C 0 0 0 0 0 0 0.7021 -0.6755 1.0182 C 0 0 0 0 0 0 -0.0885 -0.4568 2.3115 C 0 0 0 0 0 0 -0.1676 0.9501 2.5409 O 0 0 0 0 0 0 -0.8306 1.4469 3.6876 C 0 0 2 0 0 0 -0.1180 1.0192 4.9656 C 0 0 0 0 0 0 1.0639 1.3343 5.3810 N 0 0 0 0 0 0 1.3398 0.6717 6.6237 O 0 0 0 0 0 0 -0.9891 0.1677 5.5827 N 0 0 0 0 0 0 -2.1383 0.0259 4.9398 C 0 0 0 0 0 0 -3.0263 -0.7322 5.3186 O 0 0 0 0 0 0 -2.1465 0.8330 3.8526 N 0 0 0 0 0 0 -3.2441 1.0356 2.9373 C 0 0 0 0 0 0 -3.0083 1.5522 1.6368 C 0 0 0 0 0 0 -4.0671 1.7702 0.7350 C 0 0 0 0 0 0 -5.3885 1.4830 1.1149 C 0 0 0 0 0 0 -5.6480 0.9823 2.4015 C 0 0 0 0 0 0 -4.5893 0.7650 3.3042 C 0 0 0 0 0 0 -6.6853 1.7508 0.0106 Cl 0 0 0 0 0 0 -0.8552 2.9822 3.5992 C 0 0 0 0 0 0 -1.8602 3.7419 4.2473 C 0 0 0 0 0 0 -1.8630 5.1480 4.1711 C 0 0 0 0 0 0 -0.8553 5.8169 3.4528 C 0 0 0 0 0 0 0.1566 5.0774 2.8139 C 0 0 0 0 0 0 0.1573 3.6712 2.8900 C 0 0 0 0 0 0 2.6526 -5.1462 -2.5231 H 0 0 0 0 0 0 2.0787 -3.6003 -3.1401 H 0 0 0 0 0 0 3.5776 -3.6801 -2.2147 H 0 0 0 0 0 0 2.2748 -4.3944 -0.1824 H 0 0 0 0 0 0 0.7901 -4.3152 -1.0994 H 0 0 0 0 0 0 1.1425 -1.8546 -1.4584 H 0 0 0 0 0 0 2.6275 -1.9332 -0.5414 H 0 0 0 0 0 0 1.3405 -2.6863 1.4777 H 0 0 0 0 0 0 -0.1444 -2.6078 0.5600 H 0 0 0 0 0 0 1.6902 -0.2251 1.1208 H 0 0 0 0 0 0 0.2059 -0.1483 0.2023 H 0 0 0 0 0 0 -1.0825 -0.8929 2.2055 H 0 0 0 0 0 0 0.4114 -0.9644 3.1372 H 0 0 0 0 0 0 2.1995 1.0069 6.8411 H 0 0 0 0 0 0 -0.7516 -0.3037 6.4384 H 0 0 0 0 0 0 -2.0134 1.7966 1.2983 H 0 0 0 0 0 0 -3.8647 2.1624 -0.2507 H 0 0 0 0 0 0 -6.6635 0.7670 2.6994 H 0 0 0 0 0 0 -4.8479 0.3956 4.2849 H 0 0 0 0 0 0 -2.6433 3.2514 4.8070 H 0 0 0 0 0 0 -2.6395 5.7143 4.6651 H 0 0 0 0 0 0 -0.8568 6.8958 3.3942 H 0 0 0 0 0 0 0.9346 5.5885 2.2652 H 0 0 0 0 0 0 0.9455 3.1196 2.3975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04481585 > 8_R_7_15_9_23 > 33.2668 > 3.85432e-05 > 1 > 8_R_7_15_9_23 > 8_R_7_15_9_23 > ZINC04481585-5576 $$$$ ZINC04483218 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3597 -0.5407 -0.2242 C 0 0 0 0 0 0 2.3483 0.8561 -0.4764 O 0 0 0 0 0 0 1.1529 1.5350 -0.3629 C 0 0 0 0 0 0 -0.0698 0.9225 0.0123 C 0 0 0 0 0 0 -1.2526 1.6814 0.1084 C 0 0 0 0 0 0 -1.2348 3.0634 -0.1680 C 0 0 0 0 0 0 -0.0223 3.6773 -0.5424 C 0 0 0 0 0 0 1.1606 2.9206 -0.6391 C 0 0 0 0 0 0 2.7757 3.7923 -1.1480 Br 0 0 0 0 0 0 -2.5094 3.8865 -0.0689 C 0 0 0 0 0 0 -2.9309 4.3738 -1.3710 N 0 0 0 0 0 0 -2.7682 5.6236 -1.9441 C 0 0 0 0 0 0 -3.3553 5.4944 -3.1806 C 0 0 0 0 0 0 -3.8436 4.1868 -3.2929 N 0 0 0 0 0 0 -3.5809 3.5304 -2.2079 N 0 0 0 0 0 0 -3.4878 6.5180 -4.2656 C 0 0 0 0 0 0 -3.0810 7.6763 -4.1700 O 0 0 0 0 0 0 -4.0933 6.0513 -5.3610 N 0 0 0 0 0 0 -4.3428 6.8211 -6.5669 C 0 0 0 0 0 0 -4.8300 5.9481 -7.7104 C 0 0 0 0 0 0 -4.2039 4.7124 -7.9874 C 0 0 0 0 0 0 -4.6598 3.9089 -9.0506 C 0 0 0 0 0 0 -5.7411 4.3371 -9.8442 C 0 0 0 0 0 0 -6.3646 5.5708 -9.5760 C 0 0 0 0 0 0 -5.9091 6.3751 -8.5131 C 0 0 0 0 0 0 -2.1265 6.6723 -1.2828 N 0 0 0 0 0 0 2.0646 -0.7633 0.8020 H 0 0 0 0 0 0 1.7067 -1.0764 -0.9145 H 0 0 0 0 0 0 3.3710 -0.9221 -0.3655 H 0 0 0 0 0 0 -0.1274 -0.1324 0.2314 H 0 0 0 0 0 0 -2.1739 1.1927 0.3925 H 0 0 0 0 0 0 0.0081 4.7336 -0.7676 H 0 0 0 0 0 0 -3.3187 3.2973 0.3640 H 0 0 0 0 0 0 -2.3491 4.7336 0.5977 H 0 0 0 0 0 0 -4.3977 5.0886 -5.3228 H 0 0 0 0 0 0 -5.0741 7.6001 -6.3451 H 0 0 0 0 0 0 -3.4268 7.3256 -6.8800 H 0 0 0 0 0 0 -3.3669 4.3778 -7.3910 H 0 0 0 0 0 0 -4.1776 2.9646 -9.2590 H 0 0 0 0 0 0 -6.0902 3.7208 -10.6601 H 0 0 0 0 0 0 -7.1927 5.9008 -10.1867 H 0 0 0 0 0 0 -6.3945 7.3204 -8.3169 H 0 0 0 0 0 0 -1.7244 6.6532 -0.3576 H 0 0 0 0 0 0 -2.0289 7.5667 -1.7526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04483218 > 41.2018 > 6.967e-05 > 1 > ZINC04483218-5577 $$$$ ZINC04484718 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6648 1.4619 1.3121 C 0 0 0 0 0 0 1.2594 1.9599 1.0449 C 0 0 0 0 0 0 0.2232 1.0442 0.7708 C 0 0 0 0 0 0 -1.0837 1.5090 0.5293 C 0 0 0 0 0 0 -1.3573 2.8903 0.5548 C 0 0 0 0 0 0 -0.3230 3.8153 0.8157 C 0 0 0 0 0 0 0.9828 3.3427 1.0665 C 0 0 0 0 0 0 -0.5833 5.2525 0.8351 C 0 0 0 0 0 0 -0.2330 6.0158 1.8758 N 0 0 0 0 0 0 -0.6002 7.2989 1.5505 N 0 0 0 0 0 0 -1.1351 7.2169 0.3333 C 0 0 0 0 0 0 -1.1576 5.9642 -0.1620 N 0 0 0 0 0 0 -1.6434 5.5148 -1.4586 C 0 0 0 0 0 0 -3.1756 5.4524 -1.5124 C 0 0 0 0 0 0 -3.5501 4.9014 -2.7612 O 0 0 0 0 0 0 -4.9562 4.8236 -2.9267 C 0 0 0 0 0 0 -1.7546 8.5991 -0.5733 S 0 0 0 0 0 0 -1.3905 9.9300 0.6266 C 0 0 0 0 0 0 -1.7853 11.3423 0.2298 C 0 0 0 0 0 0 -2.3815 11.4159 -1.0465 N 0 0 0 0 0 0 -2.4963 10.5690 -1.5817 H 0 0 0 0 0 0 -2.8083 12.5723 -1.5879 C 0 0 0 0 0 0 -3.3314 12.6484 -2.6968 O 0 0 0 0 0 0 -2.5810 13.7279 -0.7091 C 0 0 0 0 0 0 -1.9995 13.6191 0.5205 C 0 0 0 0 0 0 -1.5823 12.3671 1.0136 N 0 0 0 0 0 0 -1.8751 14.8617 1.2042 C 0 0 0 0 0 0 -2.3780 15.9020 0.4552 C 0 0 0 0 0 0 -3.0092 15.3669 -1.0961 S 0 0 0 0 0 0 3.2263 1.3999 0.3797 H 0 0 0 0 0 0 3.1941 2.1340 1.9882 H 0 0 0 0 0 0 2.6474 0.4723 1.7697 H 0 0 0 0 0 0 0.4249 -0.0175 0.7502 H 0 0 0 0 0 0 -1.8774 0.8041 0.3278 H 0 0 0 0 0 0 -2.3648 3.2344 0.3806 H 0 0 0 0 0 0 1.7713 4.0518 1.2774 H 0 0 0 0 0 0 -1.2679 6.1916 -2.2267 H 0 0 0 0 0 0 -1.2171 4.5374 -1.6841 H 0 0 0 0 0 0 -3.5668 4.8355 -0.7029 H 0 0 0 0 0 0 -3.6052 6.4488 -1.4001 H 0 0 0 0 0 0 -5.1871 4.3916 -3.9006 H 0 0 0 0 0 0 -5.4104 4.1910 -2.1629 H 0 0 0 0 0 0 -5.4153 5.8121 -2.8814 H 0 0 0 0 0 0 -1.8900 9.6931 1.5669 H 0 0 0 0 0 0 -0.3196 9.9243 0.8343 H 0 0 0 0 0 0 -1.4362 14.9481 2.1880 H 0 0 0 0 0 0 -2.4187 16.9498 0.7146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC04484718 > -11.7294 > 0.000118521 > 1 > ZINC04484718-5578 $$$$ ZINC04484718 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.2125 0.9140 -0.9108 C 0 0 0 0 0 0 1.1233 1.7009 -0.2114 C 0 0 0 0 0 0 0.1561 1.0339 0.5677 C 0 0 0 0 0 0 -0.8508 1.7682 1.2231 C 0 0 0 0 0 0 -0.8974 3.1702 1.0965 C 0 0 0 0 0 0 0.0594 3.8450 0.3077 C 0 0 0 0 0 0 1.0718 3.1045 -0.3389 C 0 0 0 0 0 0 0.0215 5.2970 0.1542 C 0 0 0 0 0 0 1.0904 6.0586 0.4097 N 0 0 0 0 0 0 0.7120 7.3520 0.1404 N 0 0 0 0 0 0 -0.5542 7.2734 -0.2653 C 0 0 0 0 0 0 -1.0405 6.0171 -0.2745 N 0 0 0 0 0 0 -2.3635 5.5652 -0.6795 C 0 0 0 0 0 0 -3.4266 5.8659 0.3853 C 0 0 0 0 0 0 -4.6557 5.3137 -0.0489 O 0 0 0 0 0 0 -5.7138 5.5487 0.8653 C 0 0 0 0 0 0 -1.5198 8.6596 -0.7742 S 0 0 0 0 0 0 -0.5925 9.9794 0.0787 C 0 0 0 0 0 0 -1.2116 11.3612 -0.0000 C 0 0 0 0 0 0 -0.9693 12.2508 0.9269 N 0 0 0 0 0 0 -2.1980 10.8151 -1.7764 H 0 0 0 0 0 0 -1.5611 13.5270 0.8220 C 0 0 0 0 0 0 -1.3969 14.4312 1.6392 O 0 0 0 0 0 0 -2.4302 13.7496 -0.3628 C 0 0 0 0 0 0 -2.6511 12.7930 -1.2980 C 0 0 0 0 0 0 -2.0227 11.5597 -1.1168 N 0 0 0 0 0 0 -3.5169 13.2009 -2.3525 C 0 0 0 0 0 0 -3.9380 14.5001 -2.1770 C 0 0 0 0 0 0 -3.2756 15.2262 -0.7187 S 0 0 0 0 0 0 1.8871 0.6270 -1.9109 H 0 0 0 0 0 0 3.1232 1.5070 -1.0024 H 0 0 0 0 0 0 2.4574 0.0083 -0.3552 H 0 0 0 0 0 0 0.1859 -0.0416 0.6709 H 0 0 0 0 0 0 -1.5853 1.2551 1.8270 H 0 0 0 0 0 0 -1.6651 3.7243 1.6136 H 0 0 0 0 0 0 1.8109 3.6246 -0.9325 H 0 0 0 0 0 0 -2.6257 6.0512 -1.6197 H 0 0 0 0 0 0 -2.3309 4.4965 -0.8909 H 0 0 0 0 0 0 -3.1440 5.4340 1.3458 H 0 0 0 0 0 0 -3.5324 6.9418 0.5308 H 0 0 0 0 0 0 -6.6331 5.1039 0.4841 H 0 0 0 0 0 0 -5.5033 5.1020 1.8380 H 0 0 0 0 0 0 -5.8895 6.6168 1.0013 H 0 0 0 0 0 0 -0.4871 9.7035 1.1293 H 0 0 0 0 0 0 0.4170 10.0292 -0.3314 H 0 0 0 0 0 0 -3.7946 12.5586 -3.1755 H 0 0 0 0 0 0 -4.5947 15.0807 -2.8089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC04484718 > -10.6781 > 0.000100562 > 1 > ZINC04484718-5579 $$$$ ZINC04484718 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6123 1.2431 0.0091 C 0 0 0 0 0 0 1.2652 1.8716 0.3001 C 0 0 0 0 0 0 0.1393 1.0572 0.5376 C 0 0 0 0 0 0 -1.1104 1.6440 0.8138 C 0 0 0 0 0 0 -1.2395 3.0461 0.8476 C 0 0 0 0 0 0 -0.1200 3.8695 0.5986 C 0 0 0 0 0 0 1.1318 3.2753 0.3315 C 0 0 0 0 0 0 -0.2348 5.3258 0.6179 C 0 0 0 0 0 0 0.5750 6.0835 1.3652 N 0 0 0 0 0 0 0.2071 7.3855 1.1277 N 0 0 0 0 0 0 -0.7901 7.3187 0.2454 C 0 0 0 0 0 0 -1.1139 6.0579 -0.1040 N 0 0 0 0 0 0 -2.1296 5.6163 -1.0488 C 0 0 0 0 0 0 -3.5438 5.7090 -0.4609 C 0 0 0 0 0 0 -4.4445 5.1108 -1.3751 O 0 0 0 0 0 0 -5.7914 5.1764 -0.9377 C 0 0 0 0 0 0 -1.6246 8.7163 -0.4228 S 0 0 0 0 0 0 -0.6075 10.0271 0.3208 C 0 0 0 0 0 0 -1.1208 11.3763 -0.1316 C 0 0 0 0 0 0 -0.5261 11.8929 -1.2012 N 0 0 0 0 0 0 -0.8237 14.4351 -2.9641 H 0 0 0 0 0 0 -0.9826 13.0606 -1.6542 C 0 0 0 0 0 0 -0.3992 13.6222 -2.7468 O 0 0 0 0 0 0 -2.0442 13.6909 -1.0076 C 0 0 0 0 0 0 -2.6022 13.0439 0.1298 C 0 0 0 0 0 0 -2.1360 11.8794 0.5734 N 0 0 0 0 0 0 -3.6900 13.8114 0.6942 C 0 0 0 0 0 0 -3.9199 14.9741 -0.0035 C 0 0 0 0 0 0 -2.8569 15.2100 -1.3585 S 0 0 0 0 0 0 2.7363 1.0981 -1.0643 H 0 0 0 0 0 0 3.4234 1.8786 0.3662 H 0 0 0 0 0 0 2.7050 0.2740 0.5003 H 0 0 0 0 0 0 0.2302 -0.0196 0.5139 H 0 0 0 0 0 0 -1.9701 1.0174 1.0030 H 0 0 0 0 0 0 -2.1992 3.4853 1.0715 H 0 0 0 0 0 0 1.9902 3.9076 0.1519 H 0 0 0 0 0 0 -2.0571 6.2237 -1.9516 H 0 0 0 0 0 0 -1.9139 4.5932 -1.3559 H 0 0 0 0 0 0 -3.5979 5.1952 0.4994 H 0 0 0 0 0 0 -3.8201 6.7503 -0.2891 H 0 0 0 0 0 0 -6.4394 4.7012 -1.6742 H 0 0 0 0 0 0 -5.9250 4.6566 0.0120 H 0 0 0 0 0 0 -6.1192 6.2103 -0.8203 H 0 0 0 0 0 0 -0.6486 9.9621 1.4087 H 0 0 0 0 0 0 0.4350 9.9036 0.0238 H 0 0 0 0 0 0 -4.2354 13.4775 1.5632 H 0 0 0 0 0 0 -4.6708 15.7248 0.2050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC04484718 > -110.54 > 7.68494e-05 > 1 > ZINC04484718-5580 $$$$ ZINC04484894 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.9733 1.9736 2.3296 C 0 0 0 0 0 0 3.4989 2.7377 1.0997 C 0 0 1 0 0 0 3.1211 3.7594 1.1400 H 0 0 0 0 0 0 5.0273 2.8942 1.1592 C 0 0 0 0 0 0 5.5529 3.2838 2.1999 O 0 0 0 0 0 0 5.7046 2.6092 0.0333 N 0 0 0 0 0 0 7.1000 2.6571 -0.2289 C 0 0 0 0 0 0 8.0899 2.6339 0.7814 C 0 0 0 0 0 0 9.4563 2.6617 0.4425 C 0 0 0 0 0 0 9.8590 2.7012 -0.9131 C 0 0 0 0 0 0 8.8699 2.7271 -1.9180 C 0 0 0 0 0 0 7.5038 2.6953 -1.5793 C 0 0 0 0 0 0 11.2173 2.7565 -1.3291 N 0 0 0 0 0 0 12.3229 2.3850 -0.6610 C 0 0 0 0 0 0 12.3322 1.8854 0.4602 O 0 0 0 0 0 0 13.6414 2.5919 -1.3937 C 0 0 0 0 0 0 2.9000 1.9647 -0.4529 S 0 0 0 0 0 0 1.2247 2.4928 -0.4486 C 0 0 0 0 0 0 0.3038 1.7887 -1.1225 N 0 0 0 0 0 0 0.5101 0.9474 -1.6346 H 0 0 0 0 0 0 -0.9096 2.4339 -0.9552 C 0 0 0 0 0 0 -2.2223 2.1936 -1.3985 C 0 0 0 0 0 0 -3.2415 3.0902 -1.0230 C 0 0 0 0 0 0 -2.9425 4.2081 -0.2157 C 0 0 0 0 0 0 -1.6208 4.4413 0.2245 C 0 0 0 0 0 0 -0.5843 3.5569 -0.1389 C 0 0 0 0 0 0 0.7642 3.5795 0.1664 N 0 0 0 0 0 0 -4.8583 2.8190 -1.5528 Cl 0 0 0 0 0 0 3.3033 2.4402 3.2589 H 0 0 0 0 0 0 1.8840 1.9577 2.3504 H 0 0 0 0 0 0 3.3258 0.9420 2.3347 H 0 0 0 0 0 0 5.1068 2.3546 -0.7392 H 0 0 0 0 0 0 7.8279 2.5887 1.8278 H 0 0 0 0 0 0 10.1789 2.6575 1.2450 H 0 0 0 0 0 0 9.1489 2.7630 -2.9607 H 0 0 0 0 0 0 6.7678 2.7087 -2.3696 H 0 0 0 0 0 0 11.3716 3.0777 -2.2705 H 0 0 0 0 0 0 13.7738 3.6409 -1.6580 H 0 0 0 0 0 0 14.4771 2.2947 -0.7593 H 0 0 0 0 0 0 13.6743 1.9897 -2.3014 H 0 0 0 0 0 0 -2.4598 1.3415 -2.0158 H 0 0 0 0 0 0 -3.7347 4.8881 0.0651 H 0 0 0 0 0 0 -1.3904 5.2957 0.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC04484894 > 2_S_17_4_1_3 > -38.5824 > 5.75739e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC04484894-5581 $$$$ ZINC04485042 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.5625 11.4031 -0.5382 C 0 0 0 0 0 0 -6.5497 10.3863 -0.2450 N 0 0 0 0 0 0 -5.9950 10.4421 1.1118 C 0 0 0 0 0 0 -6.1155 9.5571 -1.2265 C 0 0 0 0 0 0 -6.4528 9.6940 -2.4025 O 0 0 0 0 0 0 -5.1697 8.4410 -0.8697 C 0 0 0 0 0 0 -3.9976 8.2510 -1.6317 C 0 0 0 0 0 0 -3.1120 7.1976 -1.3323 C 0 0 0 0 0 0 -3.3867 6.3105 -0.2705 C 0 0 0 0 0 0 -4.5812 6.4753 0.4703 C 0 0 0 0 0 0 -5.4664 7.5282 0.1675 C 0 0 0 0 0 0 -2.4553 5.2637 -0.0373 N 0 0 0 0 0 0 -2.2708 4.5045 1.0570 C 0 0 0 0 0 0 -2.9180 4.6134 2.0956 O 0 0 0 0 0 0 -1.1669 3.4503 0.9802 C 0 0 0 0 0 0 -0.1075 3.5506 -0.5062 S 0 0 0 0 0 0 0.9681 2.2069 -0.1644 C 0 0 0 0 0 0 1.9687 1.9214 -1.0096 N 0 0 0 0 0 0 2.1527 2.4402 -1.8520 H 0 0 0 0 0 0 2.6421 0.8276 -0.4931 C 0 0 0 0 0 0 3.7544 0.0717 -0.9041 C 0 0 0 0 0 0 4.1755 -1.0084 -0.1043 C 0 0 0 0 0 0 3.4877 -1.3205 1.0875 C 0 0 0 0 0 0 2.3713 -0.5555 1.4922 C 0 0 0 0 0 0 1.9319 0.5305 0.7073 C 0 0 0 0 0 0 0.8809 1.4091 0.8974 N 0 0 0 0 0 0 5.5354 -1.9505 -0.5850 Cl 0 0 0 0 0 0 -8.3616 10.9959 -1.1607 H 0 0 0 0 0 0 -8.0294 11.7905 0.3678 H 0 0 0 0 0 0 -7.1123 12.2387 -1.0754 H 0 0 0 0 0 0 -4.9361 10.1794 1.1352 H 0 0 0 0 0 0 -6.0717 11.4455 1.5318 H 0 0 0 0 0 0 -6.5334 9.7630 1.7731 H 0 0 0 0 0 0 -3.7787 8.9201 -2.4523 H 0 0 0 0 0 0 -2.2182 7.0807 -1.9277 H 0 0 0 0 0 0 -4.8471 5.7964 1.2669 H 0 0 0 0 0 0 -6.3817 7.6245 0.7328 H 0 0 0 0 0 0 -1.7868 5.0833 -0.7720 H 0 0 0 0 0 0 -1.6345 2.4661 1.0223 H 0 0 0 0 0 0 -0.5427 3.5438 1.8696 H 0 0 0 0 0 0 4.2861 0.3033 -1.8137 H 0 0 0 0 0 0 3.8219 -2.1524 1.6917 H 0 0 0 0 0 0 1.8444 -0.7929 2.4033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC04485042 > -17.7807 > 0.000103837 > 1 > ZINC04485042-5582 $$$$ ZINC04485485 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.4521 11.9974 3.1967 C 0 0 0 0 0 0 6.7021 11.0318 2.0726 C 0 0 0 0 0 0 7.9408 10.5221 1.7534 C 0 0 0 0 0 0 7.8630 9.4290 0.3916 S 0 0 0 0 0 0 6.1460 9.6546 0.2433 C 0 0 0 0 0 0 5.6842 10.5262 1.1995 C 0 0 0 0 0 0 4.2169 10.8118 1.1870 C 0 0 0 0 0 0 3.6551 11.5668 1.9778 O 0 0 0 0 0 0 3.5412 10.1644 0.2225 N 0 0 0 0 0 0 2.5465 10.3139 0.1598 H 0 0 0 0 0 0 4.1517 9.2933 -0.6937 C 0 0 0 0 0 0 5.4206 9.0035 -0.7356 N 0 0 0 0 0 0 3.1601 8.6879 -1.6787 C 0 0 0 0 0 0 1.3878 9.0645 -1.4162 S 0 0 0 0 0 0 0.6478 8.1851 -2.8328 C 0 0 0 0 0 0 0.7146 6.6612 -2.7231 C 0 0 0 0 0 0 0.9881 6.0007 -3.7211 O 0 0 0 0 0 0 0.4801 6.1532 -1.5009 N 0 0 0 0 0 0 0.4891 4.8018 -1.0587 C 0 0 0 0 0 0 0.4177 3.6878 -1.9280 C 0 0 0 0 0 0 0.4200 2.3820 -1.4038 C 0 0 0 0 0 0 0.4868 2.1725 -0.0136 C 0 0 0 0 0 0 0.5483 3.2766 0.8710 C 0 0 0 0 0 0 0.5449 4.5795 0.3340 C 0 0 0 0 0 0 0.6113 3.1696 2.2432 O 0 0 0 0 0 0 0.6344 1.8691 2.8133 C 0 0 0 0 0 0 9.2501 10.7981 2.4170 C 0 0 0 0 0 0 6.0212 12.9273 2.8248 H 0 0 0 0 0 0 5.7517 11.5810 3.9211 H 0 0 0 0 0 0 7.3623 12.2550 3.7367 H 0 0 0 0 0 0 3.2907 7.6051 -1.6624 H 0 0 0 0 0 0 3.4376 9.0136 -2.6819 H 0 0 0 0 0 0 1.1364 8.5061 -3.7537 H 0 0 0 0 0 0 -0.4002 8.4733 -2.9182 H 0 0 0 0 0 0 0.3395 6.8505 -0.7850 H 0 0 0 0 0 0 0.3545 3.8067 -2.9993 H 0 0 0 0 0 0 0.3684 1.5367 -2.0743 H 0 0 0 0 0 0 0.4864 1.1555 0.3477 H 0 0 0 0 0 0 0.5925 5.4145 1.0174 H 0 0 0 0 0 0 1.5046 1.3025 2.4791 H 0 0 0 0 0 0 0.6934 1.9530 3.8984 H 0 0 0 0 0 0 -0.2733 1.3131 2.5748 H 0 0 0 0 0 0 10.0593 10.2453 1.9391 H 0 0 0 0 0 0 9.4951 11.8590 2.3644 H 0 0 0 0 0 0 9.2217 10.5059 3.4667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04485485 > -5.36709 > 9.45818e-05 > 1 > ZINC04485485-5583 $$$$ ZINC04485485 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.6840 12.9720 1.9190 C 0 0 0 0 0 0 6.7488 11.7967 1.9800 C 0 0 0 0 0 0 6.4952 11.0749 3.1297 C 0 0 0 0 0 0 5.3592 9.7712 2.8538 S 0 0 0 0 0 0 5.2359 10.2133 1.1843 C 0 0 0 0 0 0 6.0119 11.2865 0.8581 C 0 0 0 0 0 0 5.9771 11.7546 -0.5819 C 0 0 0 0 0 0 6.6574 12.7183 -0.9303 O 0 0 0 0 0 0 5.1536 11.0595 -1.4883 N 0 0 0 0 0 0 3.8887 8.7756 0.4973 H 0 0 0 0 0 0 4.4574 10.0470 -1.0580 C 0 0 0 0 0 0 4.4507 9.5787 0.2455 N 0 0 0 0 0 0 3.5569 9.2762 -2.0101 C 0 0 0 0 0 0 2.8014 7.7503 -1.3518 S 0 0 0 0 0 0 1.8499 7.2275 -2.8213 C 0 0 0 0 0 0 1.0631 5.9233 -2.6588 C 0 0 0 0 0 0 0.2850 5.5882 -3.5479 O 0 0 0 0 0 0 1.2853 5.2282 -1.5297 N 0 0 0 0 0 0 0.7256 4.0020 -1.0753 C 0 0 0 0 0 0 -0.0374 3.1306 -1.8881 C 0 0 0 0 0 0 -0.5435 1.9302 -1.3561 C 0 0 0 0 0 0 -0.2924 1.5832 -0.0154 C 0 0 0 0 0 0 0.4758 2.4398 0.8100 C 0 0 0 0 0 0 0.9771 3.6391 0.2654 C 0 0 0 0 0 0 0.7756 2.1824 2.1301 O 0 0 0 0 0 0 0.2787 0.9841 2.7081 C 0 0 0 0 0 0 7.0637 11.2909 4.4944 C 0 0 0 0 0 0 8.4942 12.7916 1.2121 H 0 0 0 0 0 0 7.1609 13.8724 1.5960 H 0 0 0 0 0 0 8.1409 13.1933 2.8828 H 0 0 0 0 0 0 4.1353 9.0187 -2.8984 H 0 0 0 0 0 0 2.7602 9.9429 -2.3425 H 0 0 0 0 0 0 2.5315 7.1091 -3.6640 H 0 0 0 0 0 0 1.1486 8.0184 -3.0894 H 0 0 0 0 0 0 1.9280 5.6869 -0.8999 H 0 0 0 0 0 0 -0.2454 3.3543 -2.9235 H 0 0 0 0 0 0 -1.1267 1.2719 -1.9832 H 0 0 0 0 0 0 -0.6986 0.6540 0.3535 H 0 0 0 0 0 0 1.5617 4.2860 0.9026 H 0 0 0 0 0 0 0.6692 0.1031 2.1968 H 0 0 0 0 0 0 0.5964 0.9281 3.7492 H 0 0 0 0 0 0 -0.8117 0.9572 2.6946 H 0 0 0 0 0 0 6.6764 10.5604 5.2050 H 0 0 0 0 0 0 8.1499 11.1984 4.4812 H 0 0 0 0 0 0 6.8109 12.2837 4.8672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04485485 > -1.98398 > 6.60646e-05 > 1 > ZINC04485485-5584 $$$$ ZINC04485485 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.2091 10.6698 2.3220 C 0 0 0 0 0 0 6.1282 9.6950 1.9417 C 0 0 0 0 0 0 5.9604 8.4580 2.5309 C 0 0 0 0 0 0 4.6266 7.5345 1.8939 S 0 0 0 0 0 0 4.2248 8.8161 0.7718 C 0 0 0 0 0 0 5.1214 9.9173 0.9115 C 0 0 0 0 0 0 4.8468 10.9867 0.0256 C 0 0 0 0 0 0 5.6155 12.1083 0.0358 O 0 0 0 0 0 0 3.8252 10.9102 -0.8438 N 0 0 0 0 0 0 6.2792 12.0294 0.7003 H 0 0 0 0 0 0 3.0683 9.8171 -0.8591 C 0 0 0 0 0 0 3.1833 8.7267 -0.1017 N 0 0 0 0 0 0 1.9239 9.8037 -1.8559 C 0 0 0 0 0 0 0.3290 9.8097 -0.9695 S 0 0 0 0 0 0 -0.6900 8.7989 -2.0945 C 0 0 0 0 0 0 -0.3334 7.3082 -2.1252 C 0 0 0 0 0 0 -0.7368 6.6253 -3.0626 O 0 0 0 0 0 0 0.4206 6.8512 -1.1090 N 0 0 0 0 0 0 0.9320 5.5493 -0.8520 C 0 0 0 0 0 0 0.5582 4.3893 -1.5708 C 0 0 0 0 0 0 1.1205 3.1423 -1.2397 C 0 0 0 0 0 0 2.0547 3.0367 -0.1919 C 0 0 0 0 0 0 2.4340 4.1864 0.5425 C 0 0 0 0 0 0 1.8609 5.4277 0.2028 C 0 0 0 0 0 0 3.3370 4.1810 1.5835 O 0 0 0 0 0 0 3.9537 2.9498 1.9283 C 0 0 0 0 0 0 6.7887 7.8636 3.6237 C 0 0 0 0 0 0 7.8572 10.8937 1.4741 H 0 0 0 0 0 0 6.7871 11.6077 2.6847 H 0 0 0 0 0 0 7.8520 10.2882 3.1153 H 0 0 0 0 0 0 2.0226 8.9135 -2.4769 H 0 0 0 0 0 0 1.9728 10.6649 -2.5236 H 0 0 0 0 0 0 -0.6243 9.2054 -3.1042 H 0 0 0 0 0 0 -1.7327 8.8857 -1.7883 H 0 0 0 0 0 0 0.7112 7.5695 -0.4574 H 0 0 0 0 0 0 -0.1586 4.4252 -2.3770 H 0 0 0 0 0 0 0.8311 2.2620 -1.7945 H 0 0 0 0 0 0 2.4626 2.0625 0.0294 H 0 0 0 0 0 0 2.1524 6.3009 0.7668 H 0 0 0 0 0 0 4.5258 2.5430 1.0933 H 0 0 0 0 0 0 4.6466 3.1140 2.7534 H 0 0 0 0 0 0 3.2183 2.2141 2.2565 H 0 0 0 0 0 0 6.4302 6.8709 3.8981 H 0 0 0 0 0 0 7.8290 7.7656 3.3132 H 0 0 0 0 0 0 6.7563 8.4860 4.5181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04485485 > -32.3551 > 9.08542e-05 > 1 > ZINC04485485-5585 $$$$ ZINC04485511 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0293 3.3632 -0.3233 C 0 0 0 0 0 0 0.0930 2.9058 0.8034 C 0 0 0 0 0 0 -0.4169 4.0281 1.5807 N 0 0 0 0 0 0 0.1008 4.6179 2.6804 C 0 0 0 0 0 0 -0.6346 5.6313 3.1434 N 0 0 0 0 0 0 -1.7137 5.7167 2.2960 N 0 0 0 0 0 0 -1.5408 4.7500 1.3912 C 0 0 0 0 0 0 -2.6490 4.4286 0.0556 S 0 0 0 0 0 0 -3.9128 5.7021 0.4073 C 0 0 0 0 0 0 -5.1003 5.7730 -0.5375 C 0 0 0 0 0 0 -5.0423 4.8202 -1.5759 N 0 0 0 0 0 0 -4.2563 4.1897 -1.6155 H 0 0 0 0 0 0 -5.9934 4.7122 -2.5227 C 0 0 0 0 0 0 -5.9535 3.8871 -3.4320 O 0 0 0 0 0 0 -7.0796 5.6864 -2.3487 C 0 0 0 0 0 0 -7.1028 6.5947 -1.3306 C 0 0 0 0 0 0 -6.0640 6.6404 -0.3800 N 0 0 0 0 0 0 -8.2459 7.4432 -1.3496 C 0 0 0 0 0 0 -9.0766 7.1467 -2.4070 C 0 0 0 0 0 0 -8.4642 5.8237 -3.3897 S 0 0 0 0 0 0 1.3830 4.1801 3.3241 C 0 0 0 0 0 0 1.2613 2.8776 4.1012 C 0 0 0 0 0 0 0.2657 2.7307 5.0917 C 0 0 0 0 0 0 0.1519 1.5246 5.8093 C 0 0 0 0 0 0 1.0353 0.4608 5.5443 C 0 0 0 0 0 0 2.0346 0.6045 4.5628 C 0 0 0 0 0 0 2.1495 1.8104 3.8442 C 0 0 0 0 0 0 1.3969 2.5083 -0.8918 H 0 0 0 0 0 0 1.8955 3.8982 0.0664 H 0 0 0 0 0 0 0.5135 4.0244 -1.0208 H 0 0 0 0 0 0 -0.7483 2.3479 0.3911 H 0 0 0 0 0 0 0.6083 2.2137 1.4680 H 0 0 0 0 0 0 -4.2938 5.5402 1.4165 H 0 0 0 0 0 0 -3.4271 6.6787 0.4120 H 0 0 0 0 0 0 -8.4147 8.2156 -0.6127 H 0 0 0 0 0 0 -10.0102 7.6207 -2.6728 H 0 0 0 0 0 0 2.1527 4.0975 2.5570 H 0 0 0 0 0 0 1.7164 4.9602 4.0096 H 0 0 0 0 0 0 -0.4169 3.5429 5.3035 H 0 0 0 0 0 0 -0.6133 1.4166 6.5647 H 0 0 0 0 0 0 0.9480 -0.4640 6.0963 H 0 0 0 0 0 0 2.7147 -0.2111 4.3632 H 0 0 0 0 0 0 2.9225 1.9078 3.0954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04485511 > -3.36242 > 8.1026e-05 > 1 > ZINC04485511-5586 $$$$ ZINC04485511 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2763 1.8253 -0.0527 C 0 0 0 0 0 0 -0.8141 2.2934 1.3064 C 0 0 0 0 0 0 -0.6120 3.7217 1.5116 N 0 0 0 0 0 0 0.4369 4.3711 2.0623 C 0 0 0 0 0 0 0.2912 5.6974 2.0954 N 0 0 0 0 0 0 -0.9383 5.9437 1.5309 N 0 0 0 0 0 0 -1.4312 4.7476 1.2003 C 0 0 0 0 0 0 -2.9998 4.4955 0.4316 S 0 0 0 0 0 0 -3.2864 6.1859 -0.1957 C 0 0 0 0 0 0 -4.5355 6.3675 -1.0367 C 0 0 0 0 0 0 -4.6314 7.3665 -1.8748 N 0 0 0 0 0 0 -5.3602 4.6343 -0.1796 H 0 0 0 0 0 0 -5.8081 7.5075 -2.6399 C 0 0 0 0 0 0 -5.9960 8.4100 -3.4539 O 0 0 0 0 0 0 -6.8593 6.4805 -2.4187 C 0 0 0 0 0 0 -6.7121 5.4615 -1.5364 C 0 0 0 0 0 0 -5.5159 5.4002 -0.8196 N 0 0 0 0 0 0 -7.8301 4.5817 -1.4737 C 0 0 0 0 0 0 -8.8245 4.9771 -2.3403 C 0 0 0 0 0 0 -8.3927 6.4277 -3.2359 S 0 0 0 0 0 0 1.6558 3.6721 2.5872 C 0 0 0 0 0 0 1.4250 2.9495 3.9063 C 0 0 0 0 0 0 0.8653 3.6367 5.0056 C 0 0 0 0 0 0 0.6506 2.9673 6.2256 C 0 0 0 0 0 0 0.9983 1.6092 6.3551 C 0 0 0 0 0 0 1.5635 0.9210 5.2644 C 0 0 0 0 0 0 1.7786 1.5893 4.0434 C 0 0 0 0 0 0 -0.4394 0.7555 -0.1863 H 0 0 0 0 0 0 0.7938 2.0111 -0.1464 H 0 0 0 0 0 0 -0.7780 2.3398 -0.8734 H 0 0 0 0 0 0 -1.8783 2.0705 1.3878 H 0 0 0 0 0 0 -0.3345 1.7431 2.1146 H 0 0 0 0 0 0 -3.3376 6.8750 0.6483 H 0 0 0 0 0 0 -2.4205 6.4852 -0.7886 H 0 0 0 0 0 0 -7.8729 3.7208 -0.8225 H 0 0 0 0 0 0 -9.7844 4.5121 -2.5126 H 0 0 0 0 0 0 2.0178 2.9781 1.8289 H 0 0 0 0 0 0 2.4477 4.4080 2.7317 H 0 0 0 0 0 0 0.5964 4.6809 4.9163 H 0 0 0 0 0 0 0.2202 3.4978 7.0630 H 0 0 0 0 0 0 0.8347 1.0969 7.2924 H 0 0 0 0 0 0 1.8343 -0.1201 5.3663 H 0 0 0 0 0 0 2.2157 1.0500 3.2153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04485511 > -1.98189 > 0.000179357 > 1 > ZINC04485511-5587 $$$$ ZINC04485511 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.0653 2.2154 -0.2922 C 0 0 0 0 0 0 -0.6103 2.4141 1.0714 C 0 0 0 0 0 0 -0.5884 3.8084 1.4945 N 0 0 0 0 0 0 0.3397 4.4732 2.2165 C 0 0 0 0 0 0 0.0403 5.7569 2.4268 N 0 0 0 0 0 0 -1.1695 5.9557 1.8045 N 0 0 0 0 0 0 -1.4993 4.7778 1.2664 C 0 0 0 0 0 0 -2.9649 4.4803 0.3403 S 0 0 0 0 0 0 -3.5022 6.2034 0.1257 C 0 0 0 0 0 0 -4.7236 6.2400 -0.7660 C 0 0 0 0 0 0 -4.4864 6.3711 -2.0669 N 0 0 0 0 0 0 -6.1580 6.4652 -4.6846 H 0 0 0 0 0 0 -5.5373 6.3629 -2.8868 C 0 0 0 0 0 0 -5.3357 6.4950 -4.2252 O 0 0 0 0 0 0 -6.8234 6.2219 -2.3689 C 0 0 0 0 0 0 -6.9563 6.0904 -0.9586 C 0 0 0 0 0 0 -5.8996 6.1029 -0.1506 N 0 0 0 0 0 0 -8.3419 5.9531 -0.5685 C 0 0 0 0 0 0 -9.1899 5.9819 -1.6509 C 0 0 0 0 0 0 -8.3834 6.1740 -3.1787 S 0 0 0 0 0 0 1.5944 3.8336 2.7329 C 0 0 0 0 0 0 1.3650 2.9068 3.9177 C 0 0 0 0 0 0 0.6658 3.3658 5.0554 C 0 0 0 0 0 0 0.4525 2.5072 6.1509 C 0 0 0 0 0 0 0.9410 1.1871 6.1173 C 0 0 0 0 0 0 1.6450 0.7264 4.9883 C 0 0 0 0 0 0 1.8588 1.5841 3.8917 C 0 0 0 0 0 0 0.0356 1.1669 -0.5898 H 0 0 0 0 0 0 1.1103 2.5250 -0.2720 H 0 0 0 0 0 0 -0.4396 2.7917 -1.0688 H 0 0 0 0 0 0 -1.6449 2.0716 1.0324 H 0 0 0 0 0 0 -0.1248 1.8012 1.8295 H 0 0 0 0 0 0 -3.7319 6.6471 1.0952 H 0 0 0 0 0 0 -2.6993 6.7909 -0.3219 H 0 0 0 0 0 0 -8.6371 5.8420 0.4633 H 0 0 0 0 0 0 -10.2687 5.8993 -1.6390 H 0 0 0 0 0 0 2.0784 3.2981 1.9164 H 0 0 0 0 0 0 2.2880 4.6178 3.0384 H 0 0 0 0 0 0 0.2873 4.3786 5.0908 H 0 0 0 0 0 0 -0.0858 2.8630 7.0177 H 0 0 0 0 0 0 0.7775 0.5292 6.9588 H 0 0 0 0 0 0 2.0225 -0.2858 4.9649 H 0 0 0 0 0 0 2.4022 1.2183 3.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04485511 > -101.946 > 8.42466e-05 > 1 > ZINC04485511-5588 $$$$ ZINC04486987 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.4287 1.2896 2.6024 C 0 0 0 0 0 0 5.6609 1.3486 1.2878 C 0 0 0 0 0 0 4.5142 2.0533 1.0634 C 0 0 0 0 0 0 3.8585 2.0864 -0.3243 C 0 0 1 0 0 0 3.8510 3.1264 -0.6543 H 0 0 0 0 0 0 4.6682 1.3517 -1.2872 N 0 0 0 0 0 0 5.7827 0.6675 -1.0453 C 0 0 0 0 0 0 6.3107 0.0992 -2.1136 N 0 0 0 0 0 0 5.4068 0.5170 -3.0558 C 0 0 0 0 0 0 4.4060 1.2818 -2.6126 N 0 0 0 0 0 0 6.2617 0.6302 0.2561 N 0 0 0 0 0 0 2.4235 1.5612 -0.2913 C 0 0 0 0 0 0 2.1682 0.1827 -0.1162 C 0 0 0 0 0 0 0.8442 -0.2875 -0.0480 C 0 0 0 0 0 0 -0.2250 0.6198 -0.1462 C 0 0 0 0 0 0 0.0057 1.9985 -0.3152 C 0 0 0 0 0 0 1.3417 2.4638 -0.3898 C 0 0 0 0 0 0 -1.1106 2.8059 -0.3904 O 0 0 0 0 0 0 -0.9092 4.2073 -0.5041 C 0 0 0 0 0 0 -1.5102 0.1806 -0.0725 O 0 0 0 0 0 0 3.8841 2.8642 2.1010 C 0 0 0 0 0 0 3.6862 4.0733 1.9953 O 0 0 0 0 0 0 3.4777 2.1197 3.1452 N 0 0 0 0 0 0 2.8144 2.5297 4.3316 C 0 0 0 0 0 0 2.8943 3.8436 4.8540 C 0 0 0 0 0 0 2.2255 4.1741 6.0487 C 0 0 0 0 0 0 1.4799 3.1979 6.7347 C 0 0 0 0 0 0 1.4061 1.8876 6.2274 C 0 0 0 0 0 0 2.0744 1.5538 5.0334 C 0 0 0 0 0 0 0.6626 3.6044 8.1975 Cl 0 0 0 0 0 0 7.3944 0.7952 2.4886 H 0 0 0 0 0 0 6.6223 2.2948 2.9806 H 0 0 0 0 0 0 5.8678 0.7413 3.3597 H 0 0 0 0 0 0 5.4930 0.2538 -4.1003 H 0 0 0 0 0 0 7.1255 0.1278 0.4000 H 0 0 0 0 0 0 2.9850 -0.5200 -0.0374 H 0 0 0 0 0 0 0.6455 -1.3415 0.0800 H 0 0 0 0 0 0 1.5595 3.5141 -0.5097 H 0 0 0 0 0 0 -0.3826 4.4608 -1.4252 H 0 0 0 0 0 0 -1.8760 4.7098 -0.5291 H 0 0 0 0 0 0 -0.3552 4.6015 0.3493 H 0 0 0 0 0 0 -2.0814 0.9309 -0.1701 H 0 0 0 0 0 0 3.6096 1.1275 3.0302 H 0 0 0 0 0 0 3.4677 4.6128 4.3580 H 0 0 0 0 0 0 2.2862 5.1786 6.4408 H 0 0 0 0 0 0 0.8341 1.1393 6.7561 H 0 0 0 0 0 0 2.0018 0.5431 4.6586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04486987 > 4_S_6_3_12_5 > 18.4508 > 7.79421e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC04486987-5589 $$$$ ZINC04487830 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.5359 -5.6502 -1.8493 C 0 0 0 0 0 0 6.6874 -5.1888 -1.1580 O 0 0 0 0 0 0 6.5865 -4.0293 -0.4124 C 0 0 0 0 0 0 5.3900 -3.2825 -0.2698 C 0 0 0 0 0 0 5.3595 -2.0985 0.4971 C 0 0 0 0 0 0 6.5398 -1.6672 1.1438 C 0 0 0 0 0 0 7.7310 -2.4027 1.0122 C 0 0 0 0 0 0 7.7588 -3.5861 0.2384 C 0 0 0 0 0 0 8.9132 -4.3890 0.0434 N 0 0 0 0 0 0 10.1253 -4.3414 0.6209 C 0 0 0 0 0 0 10.4736 -3.4949 1.4413 O 0 0 0 0 0 0 11.1005 -5.3662 0.1830 C 0 0 0 0 0 0 12.4565 -5.4256 0.3795 C 0 0 0 0 0 0 13.0588 -6.5898 -0.1847 C 0 0 0 0 0 0 12.1519 -7.4128 -0.8009 C 0 0 0 0 0 0 10.5329 -6.7733 -0.6955 S 0 0 0 0 0 0 4.1154 -1.4188 0.6087 N 0 0 0 0 0 0 3.8732 -0.1420 0.9502 C 0 0 0 0 0 0 4.7352 0.7158 1.1265 O 0 0 0 0 0 0 2.4174 0.2209 0.9949 C 0 0 0 0 0 0 1.4523 -0.6854 1.4943 C 0 0 0 0 0 0 0.0929 -0.3194 1.5447 C 0 0 0 0 0 0 -0.3165 0.9548 1.1099 C 0 0 0 0 0 0 0.6451 1.8668 0.6023 C 0 0 0 0 0 0 2.0037 1.5007 0.5661 C 0 0 0 0 0 0 0.2794 3.1141 0.1504 O 0 0 0 0 0 0 -1.1137 3.2658 -0.0976 C 0 0 0 0 0 0 -1.9116 2.6828 1.0792 C 0 0 0 0 0 0 -1.6494 1.2879 1.1861 O 0 0 0 0 0 0 5.7857 -6.5591 -2.3966 H 0 0 0 0 0 0 4.7274 -5.8941 -1.1589 H 0 0 0 0 0 0 5.1848 -4.9154 -2.5750 H 0 0 0 0 0 0 4.4816 -3.6037 -0.7539 H 0 0 0 0 0 0 6.5573 -0.7757 1.7536 H 0 0 0 0 0 0 8.6101 -2.0321 1.5161 H 0 0 0 0 0 0 8.7722 -5.1478 -0.6062 H 0 0 0 0 0 0 13.0224 -4.6715 0.9080 H 0 0 0 0 0 0 14.1209 -6.7782 -0.1152 H 0 0 0 0 0 0 12.3319 -8.3529 -1.3033 H 0 0 0 0 0 0 3.2929 -1.9421 0.3598 H 0 0 0 0 0 0 1.7450 -1.6583 1.8619 H 0 0 0 0 0 0 -0.6409 -1.0098 1.9341 H 0 0 0 0 0 0 2.7341 2.2068 0.1960 H 0 0 0 0 0 0 -1.3367 4.3257 -0.2204 H 0 0 0 0 0 0 -1.3802 2.7686 -1.0313 H 0 0 0 0 0 0 -1.6473 3.1825 2.0124 H 0 0 0 0 0 0 -2.9804 2.8307 0.9246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04487830 > 18.541 > 8.26991e-05 > 1 > ZINC04487830-5590 $$$$ ZINC04487838 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.0931 -4.3197 -0.7779 C 0 0 0 0 0 0 -3.7839 -3.8429 -1.4151 C 0 0 0 0 0 0 -3.6325 -4.3867 -2.8452 C 0 0 0 0 0 0 -3.8382 -2.4199 -1.4327 O 0 0 0 0 0 0 -2.6813 -1.6840 -1.5865 C 0 0 0 0 0 0 -1.3754 -2.2295 -1.6566 C 0 0 0 0 0 0 -0.2568 -1.3869 -1.8111 C 0 0 0 0 0 0 -0.4142 0.0131 -1.8856 C 0 0 0 0 0 0 -1.7175 0.5579 -1.8322 C 0 0 0 0 0 0 -2.8342 -0.2866 -1.6780 C 0 0 0 0 0 0 0.7912 0.8923 -2.0608 C 0 0 0 0 0 0 1.7718 0.4902 -2.6832 O 0 0 0 0 0 0 0.7208 2.0655 -1.4095 N 0 0 0 0 0 0 1.6586 3.1340 -1.3754 C 0 0 0 0 0 0 2.6497 3.3289 -2.3639 C 0 0 0 0 0 0 3.5294 4.4228 -2.2816 C 0 0 0 0 0 0 3.4269 5.3441 -1.2136 C 0 0 0 0 0 0 2.4395 5.1630 -0.2203 C 0 0 0 0 0 0 1.5555 4.0589 -0.3148 C 0 0 0 0 0 0 2.3997 6.0976 0.7973 O 0 0 0 0 0 0 1.4358 5.9346 1.8273 C 0 0 0 0 0 0 4.2715 6.4726 -1.0441 N 0 0 0 0 0 0 5.2082 7.0000 -1.8499 C 0 0 0 0 0 0 5.5478 6.5219 -2.9302 O 0 0 0 0 0 0 5.8930 8.2146 -1.3511 C 0 0 0 0 0 0 7.0388 8.8205 -1.7991 C 0 0 0 0 0 0 7.3805 9.9958 -1.0653 C 0 0 0 0 0 0 6.4846 10.2794 -0.0671 C 0 0 0 0 0 0 5.1958 9.1060 -0.0120 S 0 0 0 0 0 0 -5.9569 -3.9847 -1.3526 H 0 0 0 0 0 0 -5.1303 -5.4075 -0.7174 H 0 0 0 0 0 0 -5.1964 -3.9273 0.2340 H 0 0 0 0 0 0 -2.9709 -4.1966 -0.7807 H 0 0 0 0 0 0 -4.4559 -4.0547 -3.4780 H 0 0 0 0 0 0 -2.7075 -4.0513 -3.3128 H 0 0 0 0 0 0 -3.6255 -5.4767 -2.8513 H 0 0 0 0 0 0 -1.1990 -3.2920 -1.6021 H 0 0 0 0 0 0 0.7329 -1.8187 -1.8726 H 0 0 0 0 0 0 -1.8776 1.6222 -1.9246 H 0 0 0 0 0 0 -3.8267 0.1383 -1.6380 H 0 0 0 0 0 0 -0.0998 2.1679 -0.8362 H 0 0 0 0 0 0 2.7533 2.6554 -3.2021 H 0 0 0 0 0 0 4.2754 4.5281 -3.0540 H 0 0 0 0 0 0 0.7915 3.9021 0.4298 H 0 0 0 0 0 0 1.5452 6.7408 2.5526 H 0 0 0 0 0 0 0.4196 5.9824 1.4337 H 0 0 0 0 0 0 1.5754 4.9925 2.3593 H 0 0 0 0 0 0 4.1006 6.9793 -0.1887 H 0 0 0 0 0 0 7.6314 8.4532 -2.6250 H 0 0 0 0 0 0 8.2582 10.5828 -1.2968 H 0 0 0 0 0 0 6.4980 11.1033 0.6326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC04487838 > 13.5861 > 7.9747e-05 > 1 > ZINC04487838-5591 $$$$ ZINC04488437 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.9504 -8.7708 -1.1894 C 0 0 0 0 0 0 6.5479 -8.9925 -1.7663 C 0 0 0 0 0 0 5.4842 -8.3725 -0.9231 C 0 0 0 0 0 0 5.0599 -7.1163 -1.1121 N 0 0 0 0 0 0 5.3496 -6.4469 -1.8043 H 0 0 0 0 0 0 4.1531 -6.9496 -0.1445 C 0 0 0 0 0 0 4.0109 -8.0339 0.6212 N 0 0 0 0 0 0 4.8945 -8.9692 0.1135 N 0 0 0 0 0 0 3.2859 -5.4323 0.0352 S 0 0 0 0 0 0 2.2536 -5.8684 1.4793 C 0 0 0 0 0 0 1.3177 -4.7593 1.9615 C 0 0 0 0 0 0 0.5853 -4.9744 2.9237 O 0 0 0 0 0 0 1.3587 -3.5999 1.2888 N 0 0 0 0 0 0 0.6127 -2.4270 1.5162 C 0 0 0 0 0 0 0.8181 -1.3804 0.7176 N 0 0 0 0 0 0 0.0171 -0.2742 1.0408 C 0 0 0 0 0 0 -0.7993 -0.5327 2.1192 C 0 0 0 0 0 0 -0.5998 -2.1428 2.7570 S 0 0 0 0 0 0 0.1178 0.9645 0.2524 C 0 0 0 0 0 0 -0.8324 1.9971 0.4133 C 0 0 0 0 0 0 -0.7397 3.1881 -0.3343 C 0 0 0 0 0 0 0.3134 3.3719 -1.2631 C 0 0 0 0 0 0 1.2606 2.3428 -1.4222 C 0 0 0 0 0 0 1.1667 1.1528 -0.6751 C 0 0 0 0 0 0 0.4819 4.5006 -2.0345 O 0 0 0 0 0 0 -0.4600 5.5540 -1.8953 C 0 0 0 0 0 0 8.1849 -7.7087 -1.1161 H 0 0 0 0 0 0 8.0295 -9.1989 -0.1891 H 0 0 0 0 0 0 8.7096 -9.2410 -1.8143 H 0 0 0 0 0 0 6.3456 -10.0618 -1.8437 H 0 0 0 0 0 0 6.4858 -8.5913 -2.7781 H 0 0 0 0 0 0 2.9010 -6.1522 2.3099 H 0 0 0 0 0 0 1.6482 -6.7424 1.2360 H 0 0 0 0 0 0 2.0086 -3.5656 0.5187 H 0 0 0 0 0 0 -1.5093 0.1294 2.5874 H 0 0 0 0 0 0 -1.6486 1.8835 1.1096 H 0 0 0 0 0 0 -1.4915 3.9458 -0.1765 H 0 0 0 0 0 0 2.0695 2.4693 -2.1267 H 0 0 0 0 0 0 1.9106 0.3831 -0.8185 H 0 0 0 0 0 0 -1.4661 5.2268 -2.1607 H 0 0 0 0 0 0 -0.4646 5.9531 -0.8801 H 0 0 0 0 0 0 -0.1906 6.3684 -2.5678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04488437 > -47.6084 > 0.00010535 > 1 > ZINC04488437-5592 $$$$ ZINC04491636 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0521 -8.1431 -2.4641 C 0 0 0 0 0 0 2.0384 -7.8811 -0.9843 C 0 0 0 0 0 0 2.4922 -8.7725 -0.0379 C 0 0 0 0 0 0 2.3260 -8.1404 1.5833 S 0 0 0 0 0 0 1.6377 -6.6588 0.9900 C 0 0 0 0 0 0 1.5524 -6.6753 -0.3810 C 0 0 0 0 0 0 0.9765 -5.4563 -1.0268 C 0 0 0 0 0 0 0.8426 -5.3173 -2.2405 O 0 0 0 0 0 0 0.6066 -4.4964 -0.1614 N 0 0 0 0 0 0 0.2159 -3.6563 -0.5526 H 0 0 0 0 0 0 0.7592 -4.6213 1.2292 C 0 0 0 0 0 0 1.2559 -5.6509 1.8538 N 0 0 0 0 0 0 0.2772 -3.3842 1.9582 C 0 0 0 0 0 0 1.4683 -2.0075 1.9519 S 0 0 0 0 0 0 0.5291 -0.7465 2.8611 C 0 0 0 0 0 0 -0.6176 -0.1754 2.0326 C 0 0 0 0 0 0 -1.7316 -0.6786 2.1537 O 0 0 0 0 0 0 -0.2857 0.8242 1.2014 N 0 0 0 0 0 0 -1.0566 1.4710 0.3131 C 0 0 0 0 0 0 -2.2256 1.2077 0.0374 O 0 0 0 0 0 0 -0.3278 2.5439 -0.4449 C 0 0 0 0 0 0 0.6177 3.3806 0.1962 C 0 0 0 0 0 0 1.2865 4.3856 -0.5308 C 0 0 0 0 0 0 1.0098 4.5691 -1.8989 C 0 0 0 0 0 0 0.0569 3.7544 -2.5389 C 0 0 0 0 0 0 -0.6127 2.7502 -1.8127 C 0 0 0 0 0 0 3.0714 -10.1319 -0.2548 C 0 0 0 0 0 0 1.0450 -8.0956 -2.8789 H 0 0 0 0 0 0 2.6550 -7.4004 -2.9871 H 0 0 0 0 0 0 2.4584 -9.1231 -2.7113 H 0 0 0 0 0 0 0.0484 -3.6474 2.9918 H 0 0 0 0 0 0 -0.6633 -3.0543 1.5160 H 0 0 0 0 0 0 1.2047 0.0545 3.1621 H 0 0 0 0 0 0 0.1344 -1.1813 3.7805 H 0 0 0 0 0 0 0.6728 1.1214 1.2139 H 0 0 0 0 0 0 0.8261 3.2762 1.2511 H 0 0 0 0 0 0 2.0059 5.0244 -0.0382 H 0 0 0 0 0 0 1.5196 5.3425 -2.4557 H 0 0 0 0 0 0 -0.1657 3.9023 -3.5862 H 0 0 0 0 0 0 -1.3507 2.1330 -2.3075 H 0 0 0 0 0 0 3.3427 -10.6012 0.6912 H 0 0 0 0 0 0 2.3549 -10.7829 -0.7560 H 0 0 0 0 0 0 3.9703 -10.0768 -0.8690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04491636 > -23.3485 > 0.000112684 > 1 > ZINC04491636-5593 $$$$ ZINC04491636 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.2984 -8.1943 -1.5857 C 0 0 0 0 0 0 2.1247 -7.3991 -1.0857 C 0 0 0 0 0 0 0.8205 -7.6229 -1.4804 C 0 0 0 0 0 0 -0.3009 -6.5212 -0.7099 S 0 0 0 0 0 0 1.0039 -5.7660 0.1420 C 0 0 0 0 0 0 2.2176 -6.3187 -0.1445 C 0 0 0 0 0 0 3.4283 -5.7287 0.5472 C 0 0 0 0 0 0 4.5468 -6.1898 0.3264 O 0 0 0 0 0 0 3.2291 -4.6531 1.4333 N 0 0 0 0 0 0 -0.0403 -4.3204 1.1850 H 0 0 0 0 0 0 2.0199 -4.2103 1.6266 C 0 0 0 0 0 0 0.8764 -4.7137 1.0247 N 0 0 0 0 0 0 1.7650 -3.0510 2.5708 C 0 0 0 0 0 0 0.7888 -1.6941 1.8571 S 0 0 0 0 0 0 0.7309 -0.5619 3.2852 C 0 0 0 0 0 0 -0.0114 0.7543 3.0390 C 0 0 0 0 0 0 -0.4104 1.3874 4.0124 O 0 0 0 0 0 0 -0.1508 1.1181 1.7548 N 0 0 0 0 0 0 -0.7493 2.2007 1.2359 C 0 0 0 0 0 0 -1.3519 3.0713 1.8616 O 0 0 0 0 0 0 -0.7120 2.2431 -0.2661 C 0 0 0 0 0 0 0.4279 1.8065 -0.9843 C 0 0 0 0 0 0 0.4453 1.8597 -2.3923 C 0 0 0 0 0 0 -0.6694 2.3576 -3.0932 C 0 0 0 0 0 0 -1.7990 2.8113 -2.3863 C 0 0 0 0 0 0 -1.8170 2.7588 -0.9787 C 0 0 0 0 0 0 0.3146 -8.6502 -2.4402 C 0 0 0 0 0 0 4.0209 -7.5520 -2.0896 H 0 0 0 0 0 0 3.8160 -8.6883 -0.7630 H 0 0 0 0 0 0 3.0074 -8.9690 -2.2941 H 0 0 0 0 0 0 2.7205 -2.6465 2.9086 H 0 0 0 0 0 0 1.2577 -3.4268 3.4600 H 0 0 0 0 0 0 1.7484 -0.3249 3.5974 H 0 0 0 0 0 0 0.2553 -1.0742 4.1225 H 0 0 0 0 0 0 0.2272 0.4763 1.0811 H 0 0 0 0 0 0 1.3048 1.4442 -0.4674 H 0 0 0 0 0 0 1.3178 1.5271 -2.9366 H 0 0 0 0 0 0 -0.6544 2.4024 -4.1728 H 0 0 0 0 0 0 -2.6508 3.2052 -2.9222 H 0 0 0 0 0 0 -2.6842 3.1164 -0.4398 H 0 0 0 0 0 0 -0.7679 -8.5868 -2.5544 H 0 0 0 0 0 0 0.7612 -8.5143 -3.4253 H 0 0 0 0 0 0 0.5538 -9.6559 -2.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04491636 > -17.4577 > 0.000148581 > 1 > ZINC04491636-5594 $$$$ ZINC04491636 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3909 -7.4618 -1.3764 C 0 0 0 0 0 0 1.0036 -6.0631 -0.9804 C 0 0 0 0 0 0 -0.1456 -5.4291 -1.4076 C 0 0 0 0 0 0 -0.3436 -3.8120 -0.7902 S 0 0 0 0 0 0 1.1620 -3.9204 0.0923 C 0 0 0 0 0 0 1.7757 -5.1942 -0.1013 C 0 0 0 0 0 0 2.9978 -5.3463 0.5958 C 0 0 0 0 0 0 3.7045 -6.5048 0.5126 O 0 0 0 0 0 0 3.4792 -4.3483 1.3560 N 0 0 0 0 0 0 3.2490 -7.1159 -0.0422 H 0 0 0 0 0 0 2.7949 -3.2119 1.4443 C 0 0 0 0 0 0 1.6429 -2.8963 0.8530 N 0 0 0 0 0 0 3.4002 -2.1294 2.3172 C 0 0 0 0 0 0 3.9146 -0.7233 1.2783 S 0 0 0 0 0 0 3.4561 0.6742 2.3512 C 0 0 0 0 0 0 1.9486 0.8931 2.5141 C 0 0 0 0 0 0 1.5548 1.4436 3.5383 O 0 0 0 0 0 0 1.1730 0.4675 1.5027 N 0 0 0 0 0 0 -0.1561 0.5803 1.3509 C 0 0 0 0 0 0 -0.9446 1.0183 2.1880 O 0 0 0 0 0 0 -0.6748 0.0602 0.0375 C 0 0 0 0 0 0 0.0987 0.1453 -1.1465 C 0 0 0 0 0 0 -0.4219 -0.3139 -2.3729 C 0 0 0 0 0 0 -1.7223 -0.8495 -2.4317 C 0 0 0 0 0 0 -2.5038 -0.9253 -1.2635 C 0 0 0 0 0 0 -1.9820 -0.4707 -0.0364 C 0 0 0 0 0 0 -1.1946 -5.9850 -2.3154 C 0 0 0 0 0 0 2.3497 -7.4759 -1.8959 H 0 0 0 0 0 0 1.4662 -8.1139 -0.5054 H 0 0 0 0 0 0 0.6644 -7.9195 -2.0480 H 0 0 0 0 0 0 4.2606 -2.5053 2.8725 H 0 0 0 0 0 0 2.6563 -1.8227 3.0525 H 0 0 0 0 0 0 3.8852 1.5870 1.9374 H 0 0 0 0 0 0 3.9086 0.5348 3.3338 H 0 0 0 0 0 0 1.6414 -0.0096 0.7516 H 0 0 0 0 0 0 1.0882 0.5779 -1.1356 H 0 0 0 0 0 0 0.1727 -0.2458 -3.2726 H 0 0 0 0 0 0 -2.1230 -1.1967 -3.3731 H 0 0 0 0 0 0 -3.5051 -1.3290 -1.3066 H 0 0 0 0 0 0 -2.5912 -0.5226 0.8558 H 0 0 0 0 0 0 -1.9944 -5.2636 -2.4861 H 0 0 0 0 0 0 -0.7710 -6.2452 -3.2855 H 0 0 0 0 0 0 -1.6436 -6.8814 -1.8873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04491636 > -51.4418 > 0.000105011 > 1 > ZINC04491636-5595 $$$$ ZINC04491838 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.7236 14.2963 -1.5838 C 0 0 0 0 0 0 7.8800 13.2133 -0.5536 C 0 0 0 0 0 0 9.0870 12.6535 -0.1989 C 0 0 0 0 0 0 8.8977 11.4238 1.0290 S 0 0 0 0 0 0 7.1762 11.6593 1.0717 C 0 0 0 0 0 0 6.7949 12.6341 0.1820 C 0 0 0 0 0 0 5.3331 12.9392 0.1148 C 0 0 0 0 0 0 4.8382 13.7801 -0.6328 O 0 0 0 0 0 0 4.5814 12.2052 0.9528 N 0 0 0 0 0 0 3.5860 12.3628 0.9564 H 0 0 0 0 0 0 5.1139 11.2326 1.8138 C 0 0 0 0 0 0 6.3736 10.9197 1.9187 N 0 0 0 0 0 0 4.0452 10.5412 2.6504 C 0 0 0 0 0 0 2.3001 10.9431 2.2701 S 0 0 0 0 0 0 1.4450 9.9287 3.5223 C 0 0 0 0 0 0 1.5277 8.4233 3.2658 C 0 0 0 0 0 0 1.7085 7.6636 4.2129 O 0 0 0 0 0 0 1.4124 8.0429 1.9817 N 0 0 0 0 0 0 1.4692 6.7427 1.4102 C 0 0 0 0 0 0 1.2881 5.5502 2.1518 C 0 0 0 0 0 0 1.3445 4.2977 1.5109 C 0 0 0 0 0 0 1.5750 4.2196 0.1235 C 0 0 0 0 0 0 1.6328 2.9665 -0.5206 C 0 0 0 0 0 0 1.8617 2.8963 -1.9087 C 0 0 0 0 0 0 2.0329 4.0776 -2.6562 C 0 0 0 0 0 0 1.9757 5.3317 -2.0173 C 0 0 0 0 0 0 1.7472 5.4077 -0.6273 C 0 0 0 0 0 0 1.6895 6.6598 0.0182 C 0 0 0 0 0 0 10.4451 12.9777 -0.7293 C 0 0 0 0 0 0 7.0788 13.9695 -2.3998 H 0 0 0 0 0 0 7.2712 15.1876 -1.1483 H 0 0 0 0 0 0 8.6745 14.5967 -2.0221 H 0 0 0 0 0 0 4.2334 10.7725 3.6995 H 0 0 0 0 0 0 4.1832 9.4642 2.5459 H 0 0 0 0 0 0 0.3922 10.2110 3.5458 H 0 0 0 0 0 0 1.8510 10.1533 4.5095 H 0 0 0 0 0 0 1.3400 8.8101 1.3304 H 0 0 0 0 0 0 1.0979 5.5682 3.2143 H 0 0 0 0 0 0 1.2074 3.3982 2.0928 H 0 0 0 0 0 0 1.5026 2.0557 0.0456 H 0 0 0 0 0 0 1.9062 1.9349 -2.3998 H 0 0 0 0 0 0 2.2089 4.0217 -3.7207 H 0 0 0 0 0 0 2.1092 6.2315 -2.5999 H 0 0 0 0 0 0 1.8226 7.5594 -0.5644 H 0 0 0 0 0 0 11.2113 12.3643 -0.2545 H 0 0 0 0 0 0 10.4943 12.7996 -1.8035 H 0 0 0 0 0 0 10.6937 14.0229 -0.5448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04491838 > -4.68638 > 0.000134413 > 1 > ZINC04491838-5596 $$$$ ZINC04491838 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.3899 15.5065 -0.2063 C 0 0 0 0 0 0 7.8781 14.0961 -0.3002 C 0 0 0 0 0 0 8.1967 13.2294 -1.3271 C 0 0 0 0 0 0 7.4335 11.6656 -1.1321 S 0 0 0 0 0 0 6.6893 12.1967 0.3384 C 0 0 0 0 0 0 7.0026 13.4847 0.6597 C 0 0 0 0 0 0 6.4004 14.0481 1.9302 C 0 0 0 0 0 0 6.6505 15.2041 2.2673 O 0 0 0 0 0 0 5.5608 13.2157 2.6950 N 0 0 0 0 0 0 5.6206 10.4872 0.8753 H 0 0 0 0 0 0 5.3347 12.0010 2.2845 C 0 0 0 0 0 0 5.8601 11.4355 1.1345 N 0 0 0 0 0 0 4.4358 11.0746 3.0874 C 0 0 0 0 0 0 3.9153 9.5360 2.2549 S 0 0 0 0 0 0 2.9063 8.7991 3.5879 C 0 0 0 0 0 0 2.2412 7.4633 3.2411 C 0 0 0 0 0 0 1.6296 6.8626 4.1202 O 0 0 0 0 0 0 2.3666 7.0458 1.9693 N 0 0 0 0 0 0 1.8719 5.8758 1.3298 C 0 0 0 0 0 0 1.3388 4.7617 2.0227 C 0 0 0 0 0 0 0.8811 3.6342 1.3140 C 0 0 0 0 0 0 0.9539 3.6012 -0.0922 C 0 0 0 0 0 0 0.4960 2.4734 -0.8041 C 0 0 0 0 0 0 0.5736 2.4471 -2.2103 C 0 0 0 0 0 0 1.1090 3.5472 -2.9081 C 0 0 0 0 0 0 1.5678 4.6759 -2.2012 C 0 0 0 0 0 0 1.4922 4.7075 -0.7929 C 0 0 0 0 0 0 1.9494 5.8343 -0.0793 C 0 0 0 0 0 0 9.0738 13.4880 -2.5087 C 0 0 0 0 0 0 7.5673 16.2220 -0.2007 H 0 0 0 0 0 0 8.9611 15.6557 0.7102 H 0 0 0 0 0 0 9.0413 15.7713 -1.0384 H 0 0 0 0 0 0 3.5416 11.6276 3.3787 H 0 0 0 0 0 0 4.9524 10.8133 4.0118 H 0 0 0 0 0 0 2.1231 9.5025 3.8722 H 0 0 0 0 0 0 3.5333 8.6506 4.4676 H 0 0 0 0 0 0 2.8746 7.6949 1.3860 H 0 0 0 0 0 0 1.2739 4.7412 3.0997 H 0 0 0 0 0 0 0.4758 2.7948 1.8596 H 0 0 0 0 0 0 0.0841 1.6257 -0.2762 H 0 0 0 0 0 0 0.2218 1.5819 -2.7535 H 0 0 0 0 0 0 1.1674 3.5254 -3.9867 H 0 0 0 0 0 0 1.9761 5.5147 -2.7457 H 0 0 0 0 0 0 2.3578 6.6730 -0.6234 H 0 0 0 0 0 0 9.1388 12.6110 -3.1532 H 0 0 0 0 0 0 8.6855 14.3123 -3.1071 H 0 0 0 0 0 0 10.0853 13.7437 -2.1923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04491838 > -1.27052 > 0.000120373 > 1 > ZINC04491838-5597 $$$$ ZINC04491838 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.4568 12.6011 -0.6559 C 0 0 0 0 0 0 7.2710 11.6874 -0.5072 C 0 0 0 0 0 0 7.0391 10.5854 -1.3056 C 0 0 0 0 0 0 5.5873 9.7063 -0.9104 S 0 0 0 0 0 0 5.2202 10.8189 0.3893 C 0 0 0 0 0 0 6.2167 11.8352 0.4882 C 0 0 0 0 0 0 5.9740 12.7666 1.5260 C 0 0 0 0 0 0 6.8357 13.7944 1.7498 O 0 0 0 0 0 0 4.8905 12.6479 2.3115 N 0 0 0 0 0 0 7.5398 13.7593 1.1242 H 0 0 0 0 0 0 4.0422 11.6463 2.0997 C 0 0 0 0 0 0 4.1148 10.6885 1.1749 N 0 0 0 0 0 0 2.8385 11.5796 3.0224 C 0 0 0 0 0 0 1.3018 11.7750 2.0580 S 0 0 0 0 0 0 0.2004 10.6108 2.9288 C 0 0 0 0 0 0 0.5155 9.1255 2.7134 C 0 0 0 0 0 0 -0.0620 8.2967 3.4116 O 0 0 0 0 0 0 1.4153 8.8296 1.7577 N 0 0 0 0 0 0 1.9107 7.5713 1.3195 C 0 0 0 0 0 0 1.7234 6.3560 2.0217 C 0 0 0 0 0 0 2.2651 5.1552 1.5236 C 0 0 0 0 0 0 3.0024 5.1521 0.3233 C 0 0 0 0 0 0 3.5466 3.9515 -0.1774 C 0 0 0 0 0 0 4.2837 3.9570 -1.3778 C 0 0 0 0 0 0 4.4782 5.1619 -2.0809 C 0 0 0 0 0 0 3.9362 6.3635 -1.5846 C 0 0 0 0 0 0 3.1986 6.3637 -0.3823 C 0 0 0 0 0 0 2.6554 7.5631 0.1209 C 0 0 0 0 0 0 7.8901 10.0989 -2.4338 C 0 0 0 0 0 0 8.1447 13.6237 -0.8710 H 0 0 0 0 0 0 9.0631 12.6142 0.2505 H 0 0 0 0 0 0 9.1160 12.2974 -1.4692 H 0 0 0 0 0 0 2.8862 12.3548 3.7885 H 0 0 0 0 0 0 2.8570 10.6204 3.5395 H 0 0 0 0 0 0 -0.8205 10.7851 2.5886 H 0 0 0 0 0 0 0.2157 10.8288 3.9970 H 0 0 0 0 0 0 1.7866 9.6366 1.2713 H 0 0 0 0 0 0 1.1743 6.3158 2.9497 H 0 0 0 0 0 0 2.1113 4.2376 2.0720 H 0 0 0 0 0 0 3.4010 3.0233 0.3557 H 0 0 0 0 0 0 4.6990 3.0355 -1.7594 H 0 0 0 0 0 0 5.0423 5.1645 -3.0021 H 0 0 0 0 0 0 4.0883 7.2826 -2.1311 H 0 0 0 0 0 0 2.8126 8.4852 -0.4195 H 0 0 0 0 0 0 7.4716 9.2003 -2.8884 H 0 0 0 0 0 0 7.9727 10.8567 -3.2131 H 0 0 0 0 0 0 8.8944 9.8562 -2.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04491838 > -31.9936 > 6.65405e-05 > 1 > ZINC04491838-5598 $$$$ ZINC04492336 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.0200 0.9798 -1.1581 C 0 0 0 0 0 0 -1.0411 2.3717 -0.6181 C 0 0 0 0 0 0 -1.9165 2.9945 0.2444 C 0 0 0 0 0 0 -1.4978 4.3084 0.4604 N 0 0 0 0 0 0 -0.3879 4.4463 -0.2543 C 0 0 0 0 0 0 -0.0838 3.3284 -0.9166 N 0 0 0 0 0 0 0.7216 3.2155 -1.5128 H 0 0 0 0 0 0 0.6012 5.8940 -0.3739 S 0 0 0 0 0 0 0.1549 6.7158 1.2038 C 0 0 1 0 0 0 -0.9267 6.6534 1.3249 H 0 0 0 0 0 0 0.8211 6.0019 2.3957 C 0 0 0 0 0 0 0.4573 8.2242 1.2131 C 0 0 0 0 0 0 0.4577 8.8373 2.2790 O 0 0 0 0 0 0 0.7125 8.7862 0.0188 N 0 0 0 0 0 0 1.0208 10.1328 -0.3139 C 0 0 0 0 0 0 1.5844 10.3705 -1.5846 C 0 0 0 0 0 0 1.9042 11.6792 -1.9968 C 0 0 0 0 0 0 1.6578 12.7809 -1.1440 C 0 0 0 0 0 0 1.0822 12.5416 0.1236 C 0 0 0 0 0 0 0.7630 11.2334 0.5366 C 0 0 0 0 0 0 1.9817 14.1811 -1.5440 C 0 0 0 0 0 0 1.7614 15.1598 -0.8329 O 0 0 0 0 0 0 2.6212 14.4000 -2.9108 C 0 0 0 0 0 0 -3.1448 2.4467 0.9134 C 0 0 0 0 0 0 -2.8298 1.2810 1.8365 C 0 0 0 0 0 0 -3.3343 -0.0083 1.5606 C 0 0 0 0 0 0 -3.0351 -1.0839 2.4196 C 0 0 0 0 0 0 -2.2321 -0.8754 3.5576 C 0 0 0 0 0 0 -1.7279 0.4094 3.8370 C 0 0 0 0 0 0 -2.0268 1.4852 2.9788 C 0 0 0 0 0 0 -0.7551 0.2691 -0.3740 H 0 0 0 0 0 0 -2.0010 0.6995 -1.5423 H 0 0 0 0 0 0 -0.2989 0.8736 -1.9687 H 0 0 0 0 0 0 1.9081 6.0476 2.3262 H 0 0 0 0 0 0 0.5304 6.4552 3.3443 H 0 0 0 0 0 0 0.5306 4.9527 2.4418 H 0 0 0 0 0 0 0.7380 8.1157 -0.7357 H 0 0 0 0 0 0 1.7829 9.5471 -2.2553 H 0 0 0 0 0 0 2.3391 11.8161 -2.9754 H 0 0 0 0 0 0 0.8789 13.3672 0.7919 H 0 0 0 0 0 0 0.3141 11.1026 1.5099 H 0 0 0 0 0 0 1.9557 14.0540 -3.7009 H 0 0 0 0 0 0 2.8165 15.4609 -3.0662 H 0 0 0 0 0 0 3.5671 13.8635 -2.9775 H 0 0 0 0 0 0 -3.6372 3.2229 1.5004 H 0 0 0 0 0 0 -3.8697 2.1364 0.1608 H 0 0 0 0 0 0 -3.9506 -0.1791 0.6898 H 0 0 0 0 0 0 -3.4225 -2.0696 2.2064 H 0 0 0 0 0 0 -2.0031 -1.7003 4.2167 H 0 0 0 0 0 0 -1.1112 0.5710 4.7093 H 0 0 0 0 0 0 -1.6345 2.4699 3.1930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04492336 > 9_S_8_12_11_10 > 1.20376 > 9.93259e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04492336-5599 $$$$ ZINC04492352 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.7361 -5.1538 1.4365 C 0 0 0 0 0 0 8.8764 -4.2847 0.5789 C 0 0 0 0 0 0 8.9740 -3.9457 -0.7535 C 0 0 0 0 0 0 7.9117 -3.1070 -1.0963 N 0 0 0 0 0 0 7.2029 -2.9638 0.0167 C 0 0 0 0 0 0 7.7360 -3.6422 1.0345 N 0 0 0 0 0 0 7.3529 -3.6744 1.9667 H 0 0 0 0 0 0 5.7356 -2.0168 0.1972 S 0 0 0 0 0 0 5.6177 -1.3714 -1.5088 C 0 0 0 0 0 0 4.4167 -0.4628 -1.7735 C 0 0 0 0 0 0 4.3306 0.1079 -2.8578 O 0 0 0 0 0 0 3.5230 -0.3457 -0.7756 N 0 0 0 0 0 0 2.3194 0.4083 -0.7000 C 0 0 0 0 0 0 1.6798 0.9910 -1.8210 C 0 0 0 0 0 0 0.4781 1.7072 -1.6612 C 0 0 0 0 0 0 -0.1054 1.8461 -0.3890 C 0 0 0 0 0 0 0.5361 1.2785 0.7415 C 0 0 0 0 0 0 1.7315 0.5534 0.5751 C 0 0 0 0 0 0 0.0088 1.4124 2.0061 O 0 0 0 0 0 0 -0.9755 2.4337 2.1263 C 0 0 0 0 0 0 -1.9717 2.3261 0.9612 C 0 0 0 0 0 0 -1.2886 2.5384 -0.2691 O 0 0 0 0 0 0 10.0047 -4.3525 -1.7688 C 0 0 0 0 0 0 10.1281 -5.8615 -1.9058 C 0 0 0 0 0 0 11.3320 -6.5154 -1.5647 C 0 0 0 0 0 0 11.4378 -7.9144 -1.6908 C 0 0 0 0 0 0 10.3422 -8.6652 -2.1593 C 0 0 0 0 0 0 9.1402 -8.0167 -2.5023 C 0 0 0 0 0 0 9.0339 -6.6180 -2.3767 C 0 0 0 0 0 0 9.6049 -6.2037 1.1710 H 0 0 0 0 0 0 10.7897 -4.9074 1.3025 H 0 0 0 0 0 0 9.4963 -5.0392 2.4936 H 0 0 0 0 0 0 5.5707 -2.2086 -2.2059 H 0 0 0 0 0 0 6.5260 -0.8149 -1.7423 H 0 0 0 0 0 0 3.7906 -0.8510 0.0572 H 0 0 0 0 0 0 2.0831 0.8963 -2.8177 H 0 0 0 0 0 0 -0.0050 2.1439 -2.5225 H 0 0 0 0 0 0 2.1988 0.1198 1.4466 H 0 0 0 0 0 0 -1.4911 2.3170 3.0796 H 0 0 0 0 0 0 -0.4945 3.4129 2.1361 H 0 0 0 0 0 0 -2.4551 1.3481 0.9529 H 0 0 0 0 0 0 -2.7576 3.0746 1.0622 H 0 0 0 0 0 0 9.7563 -3.9421 -2.7483 H 0 0 0 0 0 0 10.9721 -3.9261 -1.5037 H 0 0 0 0 0 0 12.1781 -5.9489 -1.2036 H 0 0 0 0 0 0 12.3602 -8.4123 -1.4291 H 0 0 0 0 0 0 10.4237 -9.7381 -2.2566 H 0 0 0 0 0 0 8.2987 -8.5911 -2.8616 H 0 0 0 0 0 0 8.1083 -6.1231 -2.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04492352 > -0.0507497 > 5.13264e-05 > 1 > ZINC04492352-5600 $$$$ ZINC04492391 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.6344 3.0180 -1.9228 C 0 0 0 0 0 0 3.1755 1.6374 -2.2591 C 0 0 0 0 0 0 2.4917 0.7022 -1.5124 C 0 0 0 0 0 0 2.2837 -0.4442 -2.2823 N 0 0 0 0 0 0 2.8357 -0.1786 -3.4616 C 0 0 0 0 0 0 3.3746 1.0409 -3.4941 N 0 0 0 0 0 0 3.8380 1.4382 -4.2972 H 0 0 0 0 0 0 2.8819 -1.2500 -4.8485 S 0 0 0 0 0 0 2.1122 -2.7120 -4.0798 C 0 0 0 0 0 0 1.9837 -3.9377 -4.9974 C 0 0 0 0 0 0 2.6690 -3.9651 -6.0212 O 0 0 0 0 0 0 1.1338 -4.9458 -4.6540 N 0 0 0 0 0 0 0.5688 -5.0472 -3.2895 C 0 0 0 0 0 0 0.7375 -6.4423 -2.6765 C 0 0 0 0 0 0 0.7757 -6.5873 -1.4595 O 0 0 0 0 0 0 0.8276 -7.4815 -3.5109 N 0 0 0 0 0 0 0.7519 -7.3513 -4.9147 C 0 0 0 0 0 0 0.8953 -6.0749 -5.5131 C 0 0 0 0 0 0 0.7761 -5.9653 -6.9207 C 0 0 0 0 0 0 0.5538 -7.1103 -7.7100 C 0 0 0 0 0 0 0.4417 -8.3760 -7.1048 C 0 0 0 0 0 0 0.5400 -8.4979 -5.7063 C 0 0 0 0 0 0 1.9968 0.7906 -0.0960 C 0 0 0 0 0 0 1.0727 1.9766 0.1292 C 0 0 0 0 0 0 -0.1535 2.0568 -0.5649 C 0 0 0 0 0 0 -1.0121 3.1548 -0.3634 C 0 0 0 0 0 0 -0.6494 4.1768 0.5349 C 0 0 0 0 0 0 0.5721 4.1004 1.2315 C 0 0 0 0 0 0 1.4316 3.0027 1.0301 C 0 0 0 0 0 0 4.1408 3.0324 -0.9574 H 0 0 0 0 0 0 4.3265 3.4049 -2.6708 H 0 0 0 0 0 0 2.7851 3.6999 -1.8621 H 0 0 0 0 0 0 2.7052 -2.9892 -3.2079 H 0 0 0 0 0 0 1.1217 -2.4122 -3.7367 H 0 0 0 0 0 0 0.9957 -4.3533 -2.5677 H 0 0 0 0 0 0 -0.4969 -4.8232 -3.3387 H 0 0 0 0 0 0 0.8948 -8.4020 -3.1063 H 0 0 0 0 0 0 0.8611 -5.0058 -7.4108 H 0 0 0 0 0 0 0.4750 -7.0151 -8.7836 H 0 0 0 0 0 0 0.2758 -9.2527 -7.7141 H 0 0 0 0 0 0 0.4423 -9.4727 -5.2509 H 0 0 0 0 0 0 2.8441 0.8488 0.5872 H 0 0 0 0 0 0 1.4564 -0.1168 0.1756 H 0 0 0 0 0 0 -0.4320 1.2764 -1.2593 H 0 0 0 0 0 0 -1.9484 3.2126 -0.8993 H 0 0 0 0 0 0 -1.3085 5.0189 0.6896 H 0 0 0 0 0 0 0.8496 4.8843 1.9212 H 0 0 0 0 0 0 2.3670 2.9545 1.5686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04492391 > -3.46195 > 8.70159e-05 > 1 > ZINC04492391-5601 $$$$ ZINC04492558 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.8127 3.4410 -2.3613 C 0 0 0 0 0 0 1.8470 1.9522 -2.4681 C 0 0 0 0 0 0 1.7207 0.9720 -1.5078 C 0 0 0 0 0 0 1.8086 -0.2840 -2.1116 N 0 0 0 0 0 0 1.9794 -0.0385 -3.4064 C 0 0 0 0 0 0 2.0096 1.2700 -3.6635 N 0 0 0 0 0 0 2.1253 1.6680 -4.5832 H 0 0 0 0 0 0 2.1431 -1.2365 -4.6765 S 0 0 0 0 0 0 2.0980 -2.7297 -3.6398 C 0 0 0 0 0 0 2.2721 -4.0236 -4.4447 C 0 0 0 0 0 0 3.2508 -4.1151 -5.1872 O 0 0 0 0 0 0 1.3662 -5.0281 -4.2948 N 0 0 0 0 0 0 0.8299 -5.3539 -2.9961 C 0 0 0 0 0 0 1.5231 -5.1007 -1.7825 C 0 0 0 0 0 0 0.9386 -5.4146 -0.5406 C 0 0 0 0 0 0 -0.3373 -6.0037 -0.4896 C 0 0 0 0 0 0 -1.0174 -6.3032 -1.6834 C 0 0 0 0 0 0 -0.4257 -5.9974 -2.9254 C 0 0 0 0 0 0 -1.0904 -6.3649 -4.1055 N 0 0 0 0 0 0 -0.5086 -6.4037 -5.3043 C 0 0 0 0 0 0 -1.1105 -6.9029 -6.2519 O 0 0 0 0 0 0 0.9399 -5.8634 -5.4692 C 0 0 0 0 0 0 0.9567 -5.0781 -6.8193 C 0 0 0 0 0 0 1.8829 -7.0810 -5.5895 C 0 0 0 0 0 0 1.5123 1.1130 -0.0267 C 0 0 0 0 0 0 0.2283 1.8520 0.3137 C 0 0 0 0 0 0 -1.0188 1.3043 -0.0555 C 0 0 0 0 0 0 -2.2121 1.9854 0.2539 C 0 0 0 0 0 0 -2.1637 3.2164 0.9360 C 0 0 0 0 0 0 -0.9217 3.7662 1.3080 C 0 0 0 0 0 0 0.2722 3.0859 0.9983 C 0 0 0 0 0 0 2.4661 3.7861 -1.5597 H 0 0 0 0 0 0 2.1360 3.9179 -3.2867 H 0 0 0 0 0 0 0.8022 3.7858 -2.1380 H 0 0 0 0 0 0 2.8974 -2.6674 -2.9018 H 0 0 0 0 0 0 1.1489 -2.7260 -3.1040 H 0 0 0 0 0 0 2.5138 -4.6704 -1.7781 H 0 0 0 0 0 0 1.4731 -5.2054 0.3753 H 0 0 0 0 0 0 -0.7851 -6.2440 0.4641 H 0 0 0 0 0 0 -1.9839 -6.7840 -1.6360 H 0 0 0 0 0 0 -2.0187 -6.7506 -4.0425 H 0 0 0 0 0 0 1.9641 -4.8340 -7.1542 H 0 0 0 0 0 0 0.5229 -5.6531 -7.6386 H 0 0 0 0 0 0 0.3927 -4.1473 -6.7483 H 0 0 0 0 0 0 1.8856 -7.6755 -4.6750 H 0 0 0 0 0 0 1.5840 -7.7388 -6.4071 H 0 0 0 0 0 0 2.9105 -6.7715 -5.7826 H 0 0 0 0 0 0 2.3635 1.6282 0.4184 H 0 0 0 0 0 0 1.4756 0.1317 0.4476 H 0 0 0 0 0 0 -1.0584 0.3622 -0.5846 H 0 0 0 0 0 0 -3.1640 1.5632 -0.0339 H 0 0 0 0 0 0 -3.0793 3.7387 1.1732 H 0 0 0 0 0 0 -0.8851 4.7107 1.8314 H 0 0 0 0 0 0 1.2198 3.5173 1.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04492558 > 15.7516 > 4.3871e-05 > 1 > ZINC04492558-5602 $$$$ ZINC04492624 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1021 1.1709 -0.2501 C 0 0 0 0 0 0 3.0836 0.3286 -0.9452 C 0 0 0 0 0 0 1.7066 0.3874 -0.9457 C 0 0 0 0 0 0 1.2010 -0.6204 -1.7692 N 0 0 0 0 0 0 2.2661 -1.2531 -2.2456 C 0 0 0 0 0 0 3.4024 -0.7268 -1.7850 N 0 0 0 0 0 0 4.3256 -1.0527 -2.0265 H 0 0 0 0 0 0 2.2539 -2.6181 -3.3499 S 0 0 0 0 0 0 0.4444 -2.8114 -3.5221 C 0 0 0 0 0 0 0.0009 -3.9458 -4.4465 C 0 0 0 0 0 0 -1.1947 -4.2180 -4.5212 O 0 0 0 0 0 0 0.9740 -4.5820 -5.1222 N 0 0 0 0 0 0 0.9011 -5.6616 -6.0440 C 0 0 0 0 0 0 -0.2989 -6.1100 -6.6453 C 0 0 0 0 0 0 -0.2816 -7.1808 -7.5606 C 0 0 0 0 0 0 0.9333 -7.8226 -7.8990 C 0 0 0 0 0 0 2.1294 -7.3657 -7.3026 C 0 0 0 0 0 0 2.1133 -6.2953 -6.3875 C 0 0 0 0 0 0 0.9850 -8.9598 -8.8638 C 0 0 0 0 0 0 2.0274 -9.5357 -9.1807 O 0 0 0 0 0 0 -0.2232 -9.2922 -9.3532 O 0 0 0 0 0 0 -0.3254 -10.3578 -10.2808 C 0 0 0 0 0 0 0.7915 1.3357 -0.2233 C 0 0 0 0 0 0 1.0841 2.7922 -0.5462 C 0 0 0 0 0 0 0.9136 3.2698 -1.8630 C 0 0 0 0 0 0 1.1866 4.6170 -2.1698 C 0 0 0 0 0 0 1.6296 5.4933 -1.1604 C 0 0 0 0 0 0 1.7993 5.0219 0.1557 C 0 0 0 0 0 0 1.5267 3.6746 0.4632 C 0 0 0 0 0 0 3.8424 1.3026 0.8006 H 0 0 0 0 0 0 5.0946 0.7227 -0.2969 H 0 0 0 0 0 0 4.1554 2.1609 -0.7050 H 0 0 0 0 0 0 0.0095 -2.9831 -2.5368 H 0 0 0 0 0 0 0.0192 -1.8804 -3.8984 H 0 0 0 0 0 0 1.8993 -4.2490 -4.8932 H 0 0 0 0 0 0 -1.2489 -5.6462 -6.4270 H 0 0 0 0 0 0 -1.2166 -7.4987 -7.9986 H 0 0 0 0 0 0 3.0704 -7.8387 -7.5469 H 0 0 0 0 0 0 3.0452 -5.9699 -5.9484 H 0 0 0 0 0 0 0.2586 -10.1491 -11.1781 H 0 0 0 0 0 0 0.0319 -11.2904 -9.8420 H 0 0 0 0 0 0 -1.3656 -10.4959 -10.5752 H 0 0 0 0 0 0 0.8671 1.1742 0.8520 H 0 0 0 0 0 0 -0.2482 1.1329 -0.4829 H 0 0 0 0 0 0 0.5779 2.5981 -2.6410 H 0 0 0 0 0 0 1.0561 4.9769 -3.1801 H 0 0 0 0 0 0 1.8381 6.5269 -1.3960 H 0 0 0 0 0 0 2.1379 5.6949 0.9301 H 0 0 0 0 0 0 1.6610 3.3229 1.4759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04492624 > -7.57736 > 4.80961e-05 > 1 > ZINC04492624-5603 $$$$ ZINC04492635 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.8629 -0.0033 -1.5502 C 0 0 0 0 0 0 6.6222 -0.7651 -1.8820 C 0 0 0 0 0 0 5.3791 -0.7761 -1.2868 C 0 0 0 0 0 0 4.5423 -1.6532 -1.9796 N 0 0 0 0 0 0 5.2835 -2.1406 -2.9670 C 0 0 0 0 0 0 6.5221 -1.6448 -2.9482 N 0 0 0 0 0 0 7.2441 -1.8776 -3.6126 H 0 0 0 0 0 0 4.7629 -3.2973 -4.1808 S 0 0 0 0 0 0 3.0231 -3.4808 -3.6518 C 0 0 0 0 0 0 2.1901 -4.4446 -4.4973 C 0 0 0 0 0 0 0.9796 -4.5180 -4.2990 O 0 0 0 0 0 0 2.8532 -5.1543 -5.4268 N 0 0 0 0 0 0 2.3696 -6.1139 -6.3558 C 0 0 0 0 0 0 1.1443 -6.8052 -6.2018 C 0 0 0 0 0 0 0.7397 -7.7571 -7.1578 C 0 0 0 0 0 0 1.5431 -8.0265 -8.2886 C 0 0 0 0 0 0 2.7820 -7.3643 -8.4195 C 0 0 0 0 0 0 3.1898 -6.4136 -7.4636 C 0 0 0 0 0 0 1.1402 -9.0583 -9.3086 C 0 0 0 0 0 0 1.9523 -9.9281 -9.6239 O 0 0 0 0 0 0 -0.0969 -8.9856 -9.8598 N 0 0 0 0 0 0 -0.5620 -10.0426 -10.7609 C 0 0 0 0 0 0 -1.0082 -7.8438 -9.7265 C 0 0 0 0 0 0 4.8871 -0.0113 -0.0902 C 0 0 0 0 0 0 5.0501 1.4919 -0.2487 C 0 0 0 0 0 0 4.3424 2.1742 -1.2612 C 0 0 0 0 0 0 4.4917 3.5660 -1.4160 C 0 0 0 0 0 0 5.3480 4.2823 -0.5576 C 0 0 0 0 0 0 6.0547 3.6061 0.4556 C 0 0 0 0 0 0 5.9061 2.2140 0.6109 C 0 0 0 0 0 0 8.0807 -0.0653 -0.4837 H 0 0 0 0 0 0 8.7275 -0.3866 -2.0922 H 0 0 0 0 0 0 7.7443 1.0511 -1.8034 H 0 0 0 0 0 0 2.9976 -3.8264 -2.6179 H 0 0 0 0 0 0 2.5404 -2.5031 -3.6714 H 0 0 0 0 0 0 3.8320 -4.9146 -5.4927 H 0 0 0 0 0 0 0.5043 -6.6319 -5.3495 H 0 0 0 0 0 0 -0.1902 -8.2867 -7.0112 H 0 0 0 0 0 0 3.4229 -7.5894 -9.2606 H 0 0 0 0 0 0 4.1400 -5.9160 -7.5930 H 0 0 0 0 0 0 -0.3061 -11.0311 -10.3747 H 0 0 0 0 0 0 -1.6441 -10.0220 -10.8936 H 0 0 0 0 0 0 -0.0948 -9.9345 -11.7404 H 0 0 0 0 0 0 -0.4722 -6.8997 -9.6168 H 0 0 0 0 0 0 -1.6423 -7.7364 -10.6072 H 0 0 0 0 0 0 -1.6592 -7.9732 -8.8619 H 0 0 0 0 0 0 5.4127 -0.3468 0.8038 H 0 0 0 0 0 0 3.8319 -0.2213 0.0878 H 0 0 0 0 0 0 3.6878 1.6261 -1.9246 H 0 0 0 0 0 0 3.9490 4.0831 -2.1940 H 0 0 0 0 0 0 5.4616 5.3502 -0.6762 H 0 0 0 0 0 0 6.7106 4.1563 1.1148 H 0 0 0 0 0 0 6.4535 1.7048 1.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04492635 > 9.83432 > 0.000110449 > 1 > ZINC04492635-5604 $$$$ ZINC04492639 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.5920 1.1859 0.1531 C 0 0 0 0 0 0 2.6502 0.3251 -0.6227 C 0 0 0 0 0 0 1.2911 0.4252 -0.8290 C 0 0 0 0 0 0 0.8678 -0.6258 -1.6450 N 0 0 0 0 0 0 1.9641 -1.3250 -1.9134 C 0 0 0 0 0 0 3.0429 -0.8001 -1.3302 N 0 0 0 0 0 0 3.9765 -1.1732 -1.4113 H 0 0 0 0 0 0 2.0566 -2.7674 -2.9079 S 0 0 0 0 0 0 0.2824 -2.9504 -3.2929 C 0 0 0 0 0 0 -0.0533 -4.1447 -4.1852 C 0 0 0 0 0 0 -1.2117 -4.5514 -4.2314 O 0 0 0 0 0 0 0.9643 -4.6873 -4.8765 N 0 0 0 0 0 0 0.9689 -5.8100 -5.7582 C 0 0 0 0 0 0 -0.1883 -6.1531 -6.4999 C 0 0 0 0 0 0 -0.1946 -7.2572 -7.3698 C 0 0 0 0 0 0 0.9662 -8.0461 -7.5280 C 0 0 0 0 0 0 2.1220 -7.6965 -6.8087 C 0 0 0 0 0 0 2.1532 -6.5866 -5.9333 C 0 0 0 0 0 0 3.4230 -6.2895 -5.2327 N 0 3 0 0 0 0 4.1808 -7.2247 -4.9956 O 0 0 0 0 0 0 3.6783 -5.1247 -4.9395 O 0 5 0 0 0 0 1.0530 -9.1447 -8.3539 O 0 0 0 0 0 0 -0.1091 -9.5398 -9.0687 C 0 0 0 0 0 0 0.3216 1.4526 -0.3160 C 0 0 0 0 0 0 0.7149 2.8710 -0.6966 C 0 0 0 0 0 0 0.7586 3.2496 -2.0553 C 0 0 0 0 0 0 1.1259 4.5608 -2.4148 C 0 0 0 0 0 0 1.4495 5.5002 -1.4169 C 0 0 0 0 0 0 1.4054 5.1278 -0.0594 C 0 0 0 0 0 0 1.0384 3.8164 0.3008 C 0 0 0 0 0 0 3.1908 1.4025 1.1434 H 0 0 0 0 0 0 4.5623 0.7061 0.2815 H 0 0 0 0 0 0 3.7493 2.1375 -0.3565 H 0 0 0 0 0 0 -0.2747 -3.0460 -2.3601 H 0 0 0 0 0 0 -0.0746 -2.0454 -3.7852 H 0 0 0 0 0 0 1.8714 -4.2947 -4.6438 H 0 0 0 0 0 0 -1.0957 -5.5730 -6.4182 H 0 0 0 0 0 0 -1.1069 -7.4751 -7.9040 H 0 0 0 0 0 0 3.0116 -8.2955 -6.9391 H 0 0 0 0 0 0 -0.9275 -9.7911 -8.3926 H 0 0 0 0 0 0 -0.4362 -8.7615 -9.7594 H 0 0 0 0 0 0 0.1158 -10.4289 -9.6577 H 0 0 0 0 0 0 0.2378 1.3717 0.7677 H 0 0 0 0 0 0 -0.6780 1.2611 -0.7076 H 0 0 0 0 0 0 0.5155 2.5289 -2.8238 H 0 0 0 0 0 0 1.1599 4.8447 -3.4567 H 0 0 0 0 0 0 1.7307 6.5062 -1.6929 H 0 0 0 0 0 0 1.6528 5.8491 0.7060 H 0 0 0 0 0 0 1.0089 3.5407 1.3450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04492639 > 4.09019 > 6.99894e-05 > 1 > ZINC04492639-5605 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2225 3.5235 1.7630 C 0 0 0 0 0 0 0.0062 2.5127 2.8591 C 0 0 0 0 0 0 1.1607 2.4766 3.7187 C 0 0 0 0 0 0 2.3744 3.3578 3.7451 C 0 0 0 0 0 0 2.5726 4.2924 2.9732 O 0 0 0 0 0 0 3.2640 3.0422 4.7006 N 0 0 0 0 0 0 4.1006 3.6000 4.7696 H 0 0 0 0 0 0 3.0907 1.9766 5.5958 C 0 0 0 0 0 0 2.0690 1.1701 5.6214 N 0 0 0 0 0 0 1.1306 1.4683 4.6534 C 0 0 0 0 0 0 -0.3102 0.5145 4.4981 S 0 0 0 0 0 0 -0.8736 1.4876 3.1569 C 0 0 0 0 0 0 -2.1497 1.1073 2.5323 C 0 0 0 0 0 0 -2.5977 1.6867 1.5448 O 0 0 0 0 0 0 -2.9565 -0.0490 3.1147 C 0 0 0 0 0 0 4.2445 1.8351 6.5733 C 0 0 0 0 0 0 5.6082 3.0447 6.4296 S 0 0 0 0 0 0 6.6464 2.4700 7.7366 C 0 0 0 0 0 0 6.3360 1.4225 8.4990 N 0 0 0 0 0 0 7.4035 1.3595 9.3709 C 0 0 0 0 0 0 7.6662 0.4637 10.4288 C 0 0 0 0 0 0 8.8401 0.5952 11.2015 C 0 0 0 0 0 0 9.7645 1.6249 10.9258 C 0 0 0 0 0 0 9.5214 2.5296 9.8727 C 0 0 0 0 0 0 8.3492 2.3901 9.1052 C 0 0 0 0 0 0 7.8181 3.0864 8.0258 N 0 0 0 0 0 0 8.4125 4.2404 7.3711 C 0 0 0 0 0 0 7.9587 5.5426 7.9972 C 0 0 0 0 0 0 8.7732 6.4088 8.6181 C 0 0 0 0 0 0 -1.2592 3.8584 1.7346 H 0 0 0 0 0 0 0.3729 4.4257 1.8852 H 0 0 0 0 0 0 0.0140 3.1030 0.7856 H 0 0 0 0 0 0 -3.2040 0.1478 4.1573 H 0 0 0 0 0 0 -2.3887 -0.9768 3.0528 H 0 0 0 0 0 0 -3.8851 -0.1762 2.5588 H 0 0 0 0 0 0 3.8389 1.8923 7.5842 H 0 0 0 0 0 0 4.6598 0.8326 6.4625 H 0 0 0 0 0 0 6.9571 -0.3220 10.6396 H 0 0 0 0 0 0 9.0315 -0.0964 12.0110 H 0 0 0 0 0 0 10.6605 1.7191 11.5256 H 0 0 0 0 0 0 10.2210 3.3228 9.6577 H 0 0 0 0 0 0 9.4983 4.1528 7.4252 H 0 0 0 0 0 0 8.1578 4.2355 6.3108 H 0 0 0 0 0 0 6.9032 5.7673 7.9263 H 0 0 0 0 0 0 9.8331 6.2207 8.7101 H 0 0 0 0 0 0 8.3886 7.3234 9.0461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -23.5784 > 5.34764e-05 > 1 > ZINC04492831-5606 $$$$ ZINC04492831 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5920 0.7366 3.4287 C 0 0 0 0 0 0 2.1203 1.8789 4.2605 C 0 0 0 0 0 0 2.0165 1.9570 5.6922 C 0 0 0 0 0 0 1.4328 0.9796 6.6688 C 0 0 0 0 0 0 0.9263 -0.0924 6.3580 O 0 0 0 0 0 0 1.5453 1.3499 7.9564 N 0 0 0 0 0 0 1.1889 0.7024 8.6409 H 0 0 0 0 0 0 2.1444 2.5529 8.3535 C 0 0 0 0 0 0 2.6442 3.4576 7.5602 N 0 0 0 0 0 0 2.5614 3.0981 6.2315 C 0 0 0 0 0 0 3.2280 4.1182 4.9962 S 0 0 0 0 0 0 2.7738 2.9830 3.7443 C 0 0 0 0 0 0 3.1538 3.3088 2.3622 C 0 0 0 0 0 0 3.1360 2.4712 1.4645 O 0 0 0 0 0 0 3.6099 4.7242 2.0241 C 0 0 0 0 0 0 2.2341 2.6922 9.8607 C 0 0 0 0 0 0 3.8598 2.2423 10.5439 S 0 0 0 0 0 0 5.0441 2.8638 9.3962 C 0 0 0 0 0 0 6.2882 4.2890 8.1785 C 0 0 0 0 0 0 6.8983 5.4064 7.6111 C 0 0 0 0 0 0 7.8164 5.1668 6.5635 C 0 0 0 0 0 0 8.0991 3.8567 6.1191 C 0 0 0 0 0 0 7.4755 2.7329 6.7045 C 0 0 0 0 0 0 6.5692 2.9778 7.7336 C 0 0 0 0 0 0 5.7791 2.1302 8.5156 N 0 0 0 0 0 0 5.8481 0.6766 8.3025 C 0 0 0 0 0 0 5.2759 0.2474 6.9666 C 0 0 0 0 0 0 5.9332 -0.4893 6.0592 C 0 0 0 0 0 0 2.3550 -0.0265 3.2752 H 0 0 0 0 0 0 0.7295 0.2538 3.8858 H 0 0 0 0 0 0 1.2543 1.0659 2.4463 H 0 0 0 0 0 0 4.5766 4.9330 2.4801 H 0 0 0 0 0 0 2.8819 5.4532 2.3788 H 0 0 0 0 0 0 3.7070 4.8367 0.9442 H 0 0 0 0 0 0 2.0164 3.7267 10.1282 H 0 0 0 0 0 0 1.4714 2.0855 10.3508 H 0 0 0 0 0 0 6.6898 6.4152 7.9417 H 0 0 0 0 0 0 8.3158 6.0048 6.0890 H 0 0 0 0 0 0 8.8076 3.7095 5.3114 H 0 0 0 0 0 0 7.6843 1.7294 6.3598 H 0 0 0 0 0 0 6.8872 0.3588 8.4064 H 0 0 0 0 0 0 5.2884 0.1823 9.0979 H 0 0 0 0 0 0 4.2660 0.5574 6.7475 H 0 0 0 0 0 0 6.9412 -0.8391 6.2298 H 0 0 0 0 0 0 5.4626 -0.7634 5.1246 H 0 0 0 0 0 0 5.3540 4.1727 9.2086 N 0 3 0 0 0 0 4.9322 4.9183 9.7423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 46 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04492831 > -3.76779 > 0.000119125 > 1 > ZINC04492831-5607 $$$$ ZINC04492831 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.2083 2.6238 3.7332 C 0 0 0 0 0 0 -0.7333 2.3127 3.6563 C 0 0 0 0 0 0 0.1890 2.4612 4.7535 C 0 0 0 0 0 0 -0.0430 2.9037 6.1872 C 0 0 0 0 0 0 -1.1751 3.1749 6.5798 O 0 0 0 0 0 0 1.0686 2.9873 7.0480 N 0 0 0 0 0 0 3.4488 1.9835 5.0126 H 0 0 0 0 0 0 2.2422 2.6597 6.5959 C 0 0 0 0 0 0 2.5123 2.2266 5.3090 N 0 0 0 0 0 0 1.4701 2.1375 4.4096 C 0 0 0 0 0 0 1.6254 1.6164 2.7689 S 0 0 0 0 0 0 -0.0965 1.8349 2.5198 C 0 0 0 0 0 0 -0.6349 1.4831 1.1964 C 0 0 0 0 0 0 -1.8388 1.4932 0.9540 O 0 0 0 0 0 0 0.3203 1.0804 0.0774 C 0 0 0 0 0 0 3.4421 2.7422 7.5193 C 0 0 0 0 0 0 5.0568 2.3031 6.8037 S 0 0 0 0 0 0 6.2347 2.5129 8.0956 C 0 0 0 0 0 0 7.1693 2.9594 10.0965 C 0 0 0 0 0 0 7.4266 3.3013 11.4233 C 0 0 0 0 0 0 8.7757 3.2531 11.8426 C 0 0 0 0 0 0 9.8084 2.8771 10.9558 C 0 0 0 0 0 0 9.5339 2.5315 9.6140 C 0 0 0 0 0 0 8.2017 2.5803 9.2101 C 0 0 0 0 0 0 7.5768 2.3118 7.9898 N 0 0 0 0 0 0 8.3893 1.8771 6.8444 C 0 0 0 0 0 0 9.1620 3.0184 6.2164 C 0 0 0 0 0 0 10.4962 3.0464 6.0814 C 0 0 0 0 0 0 -2.7859 1.7367 3.9941 H 0 0 0 0 0 0 -2.4358 3.3959 4.4655 H 0 0 0 0 0 0 -2.5984 3.0044 2.7900 H 0 0 0 0 0 0 0.8428 0.1599 0.3351 H 0 0 0 0 0 0 1.0509 1.8682 -0.1031 H 0 0 0 0 0 0 -0.2352 0.9115 -0.8451 H 0 0 0 0 0 0 3.5021 3.7612 7.9033 H 0 0 0 0 0 0 3.2552 2.0910 8.3739 H 0 0 0 0 0 0 6.6461 3.5931 12.1138 H 0 0 0 0 0 0 9.0266 3.5116 12.8661 H 0 0 0 0 0 0 10.8328 2.8548 11.3115 H 0 0 0 0 0 0 10.3239 2.2506 8.9308 H 0 0 0 0 0 0 9.0563 1.0758 7.1673 H 0 0 0 0 0 0 7.7272 1.4450 6.0924 H 0 0 0 0 0 0 8.5803 3.8544 5.8514 H 0 0 0 0 0 0 11.1208 2.2313 6.4168 H 0 0 0 0 0 0 10.9879 3.8918 5.6198 H 0 0 0 0 0 0 5.9768 2.9053 9.3721 N 0 3 0 0 0 0 5.0499 3.1179 9.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 46 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04492831 > 6.18077 > 0.000145874 > 1 > ZINC04492831-5608 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9820 2.9848 3.7032 C 0 0 0 0 0 0 -0.5676 2.4600 3.6726 C 0 0 0 0 0 0 0.3657 2.5819 4.7640 C 0 0 0 0 0 0 0.1986 3.1904 6.1455 C 0 0 0 0 0 0 -0.8866 3.6532 6.4910 O 0 0 0 0 0 0 1.3098 3.2030 7.0090 N 0 0 0 0 0 0 3.5381 1.6999 5.1395 H 0 0 0 0 0 0 2.4276 2.6707 6.6084 C 0 0 0 0 0 0 2.6286 2.0782 5.3734 N 0 0 0 0 0 0 1.5875 2.0486 4.4713 C 0 0 0 0 0 0 1.6691 1.3546 2.8913 S 0 0 0 0 0 0 -0.0043 1.7893 2.5963 C 0 0 0 0 0 0 -0.5823 1.3907 1.3037 C 0 0 0 0 0 0 -1.7708 1.5502 1.0358 O 0 0 0 0 0 0 0.3101 0.7459 0.2476 C 0 0 0 0 0 0 3.6440 2.6614 7.5159 C 0 0 0 0 0 0 5.2124 2.1302 6.7441 S 0 0 0 0 0 0 6.3022 2.3457 8.1172 C 0 0 0 0 0 0 5.8751 2.6381 9.3449 N 0 0 0 0 0 0 7.0507 2.7211 10.0609 C 0 0 0 0 0 0 7.2709 3.0071 11.4249 C 0 0 0 0 0 0 8.5824 3.0423 11.9453 C 0 0 0 0 0 0 9.6897 2.7927 11.1072 C 0 0 0 0 0 0 9.4916 2.5039 9.7419 C 0 0 0 0 0 0 8.1798 2.4685 9.2313 C 0 0 0 0 0 0 7.6443 2.2200 7.9728 N 0 0 0 0 0 0 8.3929 1.9066 6.7668 C 0 0 0 0 0 0 8.7542 3.1528 5.9856 C 0 0 0 0 0 0 10.0097 3.5649 5.7549 C 0 0 0 0 0 0 -2.6742 2.2311 4.0785 H 0 0 0 0 0 0 -2.0824 3.8696 4.3291 H 0 0 0 0 0 0 -2.3309 3.2929 2.7186 H 0 0 0 0 0 0 0.6944 -0.2085 0.6058 H 0 0 0 0 0 0 1.1473 1.3997 0.0054 H 0 0 0 0 0 0 -0.2592 0.5659 -0.6642 H 0 0 0 0 0 0 3.7803 3.6657 7.9200 H 0 0 0 0 0 0 3.4330 2.0106 8.3655 H 0 0 0 0 0 0 6.4220 3.1998 12.0629 H 0 0 0 0 0 0 8.7395 3.2638 12.9924 H 0 0 0 0 0 0 10.6917 2.8247 11.5150 H 0 0 0 0 0 0 10.3329 2.3162 9.0926 H 0 0 0 0 0 0 9.2945 1.3601 7.0464 H 0 0 0 0 0 0 7.8108 1.2345 6.1358 H 0 0 0 0 0 0 7.9274 3.7326 5.5987 H 0 0 0 0 0 0 10.8619 3.0138 6.1253 H 0 0 0 0 0 0 10.2033 4.4654 5.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -19.5452 > 0.000142426 > 1 > ZINC04492831-5609 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9334 3.8283 2.7800 C 0 0 0 0 0 0 -0.2130 2.6297 3.3471 C 0 0 0 0 0 0 0.7854 2.6847 4.4128 C 0 0 0 0 0 0 1.3252 3.7262 5.2097 C 0 0 0 0 0 0 0.8809 5.0053 5.0863 O 0 0 0 0 0 0 2.2740 3.4663 6.1237 N 0 0 0 0 0 0 0.1529 5.0367 4.4887 H 0 0 0 0 0 0 2.7041 2.2168 6.2809 C 0 0 0 0 0 0 2.2941 1.1263 5.6371 N 0 0 0 0 0 0 1.3362 1.4028 4.7121 C 0 0 0 0 0 0 0.6114 0.1532 3.7321 S 0 0 0 0 0 0 -0.4133 1.3199 2.9326 C 0 0 0 0 0 0 -1.3588 0.7792 1.9395 C 0 0 0 0 0 0 -2.2181 1.4761 1.4040 O 0 0 0 0 0 0 -1.2931 -0.6962 1.5554 C 0 0 0 0 0 0 3.8093 2.0183 7.2950 C 0 0 0 0 0 0 5.4202 2.2214 6.4794 S 0 0 0 0 0 0 6.4530 2.1440 7.9022 C 0 0 0 0 0 0 6.0300 1.6986 9.0859 N 0 0 0 0 0 0 7.1543 1.8292 9.8745 C 0 0 0 0 0 0 7.3514 1.5279 11.2389 C 0 0 0 0 0 0 8.6060 1.7504 11.8462 C 0 0 0 0 0 0 9.6783 2.2778 11.0961 C 0 0 0 0 0 0 9.5028 2.5844 9.7316 C 0 0 0 0 0 0 8.2487 2.3572 9.1328 C 0 0 0 0 0 0 7.7489 2.5395 7.8489 N 0 0 0 0 0 0 8.4803 3.0619 6.7063 C 0 0 0 0 0 0 8.3214 4.5620 6.5707 C 0 0 0 0 0 0 9.3262 5.4438 6.6811 C 0 0 0 0 0 0 -1.8835 3.9991 3.2878 H 0 0 0 0 0 0 -0.3422 4.7397 2.8458 H 0 0 0 0 0 0 -1.1496 3.7108 1.7180 H 0 0 0 0 0 0 -1.5315 -1.3238 2.4135 H 0 0 0 0 0 0 -0.2980 -0.9519 1.1927 H 0 0 0 0 0 0 -2.0115 -0.9099 0.7642 H 0 0 0 0 0 0 3.7063 2.7476 8.0996 H 0 0 0 0 0 0 3.7406 1.0258 7.7418 H 0 0 0 0 0 0 6.5291 1.1266 11.8109 H 0 0 0 0 0 0 8.7457 1.5170 12.8931 H 0 0 0 0 0 0 10.6359 2.4477 11.5709 H 0 0 0 0 0 0 10.3159 2.9922 9.1509 H 0 0 0 0 0 0 9.5336 2.8004 6.8136 H 0 0 0 0 0 0 8.1345 2.5739 5.7943 H 0 0 0 0 0 0 7.3205 4.9212 6.3720 H 0 0 0 0 0 0 10.3386 5.1241 6.8796 H 0 0 0 0 0 0 9.1473 6.5040 6.5742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -51.9324 > 6.53736e-05 > 1 > ZINC04492831-5610 $$$$ ZINC04492948 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.8332 -6.3947 -0.8553 C 0 0 0 0 0 0 1.5103 -6.1281 -1.5938 C 0 0 1 0 0 0 1.6646 -6.4092 -2.6372 H 0 0 0 0 0 0 0.3352 -6.9430 -1.0468 C 0 0 0 0 0 0 -0.6998 -7.0439 -1.9771 N 0 0 0 0 0 0 -0.6186 -6.5693 -2.8649 H 0 0 0 0 0 0 -1.8371 -7.7062 -1.7332 C 0 0 0 0 0 0 -2.7447 -7.7802 -2.5585 O 0 0 0 0 0 0 -1.9254 -8.3517 -0.3795 C 0 0 0 0 0 0 -3.0621 -9.0895 0.0123 C 0 0 0 0 0 0 -3.1106 -9.6776 1.2912 C 0 0 0 0 0 0 -2.0250 -9.5274 2.1761 C 0 0 0 0 0 0 -0.8893 -8.7906 1.7860 C 0 0 0 0 0 0 -0.8296 -8.1982 0.5081 C 0 0 0 0 0 0 0.3152 -7.4697 0.1415 N 0 0 0 0 0 0 1.2600 -4.7285 -1.5122 O 0 0 0 0 0 0 0.5898 -4.0800 -2.4885 C 0 0 0 0 0 0 0.1333 -4.6614 -3.4765 O 0 0 0 0 0 0 0.4558 -2.6482 -2.2403 C 0 0 0 0 0 0 -0.2090 -1.7984 -3.0927 C 0 0 0 0 0 0 -0.2007 -0.1523 -2.5222 S 0 0 0 0 0 0 0.7235 -0.6913 -1.1274 C 0 0 0 0 0 0 0.9830 -1.9938 -1.1179 N 0 0 0 0 0 0 1.1315 0.1631 -0.1244 N 0 0 0 0 0 0 0.9207 1.5767 0.1146 C 0 0 0 0 0 0 -0.3274 1.8262 0.9294 C 0 0 0 0 0 0 -0.3409 2.4537 2.1143 C 0 0 0 0 0 0 3.0980 -7.4521 -0.8885 H 0 0 0 0 0 0 3.6514 -5.8343 -1.3074 H 0 0 0 0 0 0 2.7706 -6.0992 0.1930 H 0 0 0 0 0 0 -3.8948 -9.2022 -0.6680 H 0 0 0 0 0 0 -3.9809 -10.2426 1.5929 H 0 0 0 0 0 0 -2.0627 -9.9777 3.1573 H 0 0 0 0 0 0 -0.0618 -8.6805 2.4722 H 0 0 0 0 0 0 -0.7015 -2.0532 -4.0190 H 0 0 0 0 0 0 1.5853 -0.3249 0.6334 H 0 0 0 0 0 0 1.7914 1.9872 0.6280 H 0 0 0 0 0 0 0.8363 2.1024 -0.8375 H 0 0 0 0 0 0 -1.2567 1.4701 0.5067 H 0 0 0 0 0 0 0.5686 2.8233 2.5650 H 0 0 0 0 0 0 -1.2655 2.6053 2.6518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04492948 > 2_S_16_4_1_3 > -51.1101 > 0.000118368 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04492948-5611 $$$$ ZINC04492948 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9695 -6.8441 -1.5975 C 0 0 0 0 0 0 1.6398 -6.4118 -2.2312 C 0 0 1 0 0 0 1.6843 -6.6267 -3.3006 H 0 0 0 0 0 0 0.4630 -7.1642 -1.6254 C 0 0 0 0 0 0 -0.0331 -8.2119 -2.2098 N 0 0 0 0 0 0 0.4540 -5.7890 -0.0630 H 0 0 0 0 0 0 -1.1104 -8.8554 -1.5863 C 0 0 0 0 0 0 -1.6493 -9.8565 -2.0566 O 0 0 0 0 0 0 -1.6315 -8.2915 -0.2745 C 0 0 0 0 0 0 -2.7191 -8.8755 0.4108 C 0 0 0 0 0 0 -3.1712 -8.3149 1.6227 C 0 0 0 0 0 0 -2.5415 -7.1709 2.1536 C 0 0 0 0 0 0 -1.4555 -6.5811 1.4773 C 0 0 0 0 0 0 -1.0047 -7.1452 0.2673 C 0 0 0 0 0 0 0.0224 -6.6295 -0.4232 N 0 0 0 0 0 0 1.5020 -5.0132 -2.0087 O 0 0 0 0 0 0 0.8338 -4.2325 -2.8860 C 0 0 0 0 0 0 0.4089 -4.6393 -3.9678 O 0 0 0 0 0 0 0.6681 -2.8667 -2.4004 C 0 0 0 0 0 0 0.0911 -1.8682 -3.1484 C 0 0 0 0 0 0 0.0205 -0.3556 -2.2879 S 0 0 0 0 0 0 0.7856 -1.1532 -0.9207 C 0 0 0 0 0 0 1.0514 -2.4398 -1.1192 N 0 0 0 0 0 0 1.0706 -0.5016 0.2614 N 0 0 0 0 0 0 0.8201 0.8472 0.7284 C 0 0 0 0 0 0 -0.5125 0.9567 1.4328 C 0 0 0 0 0 0 -0.6622 1.3546 2.7045 C 0 0 0 0 0 0 3.1391 -7.9119 -1.7417 H 0 0 0 0 0 0 3.8063 -6.3141 -2.0521 H 0 0 0 0 0 0 2.9903 -6.6448 -0.5258 H 0 0 0 0 0 0 -3.2093 -9.7514 0.0100 H 0 0 0 0 0 0 -4.0044 -8.7636 2.1446 H 0 0 0 0 0 0 -2.8938 -6.7450 3.0819 H 0 0 0 0 0 0 -0.9824 -5.7037 1.8939 H 0 0 0 0 0 0 -0.2937 -1.9470 -4.1544 H 0 0 0 0 0 0 1.4660 -1.1153 0.9573 H 0 0 0 0 0 0 1.6248 1.1496 1.4000 H 0 0 0 0 0 0 0.8350 1.5381 -0.1159 H 0 0 0 0 0 0 -1.3862 0.6963 0.8516 H 0 0 0 0 0 0 0.1887 1.6239 3.3131 H 0 0 0 0 0 0 -1.6418 1.4158 3.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04492948 > 2_S_16_4_1_3 > -42.4008 > 8.73808e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04492948-5612 $$$$ ZINC04492948 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7763 -6.5732 -1.1368 C 0 0 0 0 0 0 1.4821 -6.1907 -1.8648 C 0 0 1 0 0 0 1.6168 -6.3880 -2.9299 H 0 0 0 0 0 0 0.3094 -7.0303 -1.3681 C 0 0 0 0 0 0 0.1004 -8.1780 -1.9993 N 0 0 0 0 0 0 -1.9399 -10.5100 -1.9726 H 0 0 0 0 0 0 -0.9013 -8.9466 -1.5616 C 0 0 0 0 0 0 -1.1278 -10.1126 -2.2293 O 0 0 0 0 0 0 -1.6935 -8.5736 -0.4598 C 0 0 0 0 0 0 -2.7561 -9.3633 0.0387 C 0 0 0 0 0 0 -3.4979 -8.9160 1.1490 C 0 0 0 0 0 0 -3.1794 -7.6890 1.7595 C 0 0 0 0 0 0 -2.1173 -6.9128 1.2586 C 0 0 0 0 0 0 -1.3637 -7.3399 0.1500 C 0 0 0 0 0 0 -0.3564 -6.5860 -0.3061 N 0 0 0 0 0 0 1.2804 -4.7963 -1.6833 O 0 0 0 0 0 0 0.3553 -4.1540 -2.4163 C 0 0 0 0 0 0 -0.3066 -4.7017 -3.3011 O 0 0 0 0 0 0 0.2300 -2.7430 -2.0625 C 0 0 0 0 0 0 -0.6839 -1.9032 -2.6549 C 0 0 0 0 0 0 -0.5964 -0.2810 -2.0265 S 0 0 0 0 0 0 0.7049 -0.8127 -0.9713 C 0 0 0 0 0 0 1.0199 -2.0961 -1.1000 N 0 0 0 0 0 0 1.3357 0.0291 -0.0786 N 0 0 0 0 0 0 1.1355 1.4187 0.2796 C 0 0 0 0 0 0 0.1513 1.5670 1.4169 C 0 0 0 0 0 0 0.4366 2.1531 2.5887 C 0 0 0 0 0 0 3.0001 -7.6300 -1.2821 H 0 0 0 0 0 0 3.6211 -5.9939 -1.5072 H 0 0 0 0 0 0 2.6839 -6.3942 -0.0653 H 0 0 0 0 0 0 -3.0121 -10.3108 -0.4088 H 0 0 0 0 0 0 -4.3122 -9.5145 1.5369 H 0 0 0 0 0 0 -3.7466 -7.3434 2.6121 H 0 0 0 0 0 0 -1.8626 -5.9709 1.7197 H 0 0 0 0 0 0 -1.3998 -2.1584 -3.4214 H 0 0 0 0 0 0 2.0061 -0.4601 0.4955 H 0 0 0 0 0 0 2.0947 1.8599 0.5539 H 0 0 0 0 0 0 0.7671 1.9716 -0.5856 H 0 0 0 0 0 0 -0.8403 1.1706 1.2485 H 0 0 0 0 0 0 1.4167 2.5606 2.7892 H 0 0 0 0 0 0 -0.3092 2.2321 3.3661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC04492948 > 2_S_16_4_1_3 > -141.682 > 7.97799e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04492948-5613 $$$$ ZINC04492976 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.1422 2.4352 -4.2227 C 0 0 0 0 0 0 1.6496 2.6044 -3.8916 C 0 0 1 0 0 0 1.3549 3.6366 -4.0923 H 0 0 0 0 0 0 0.7526 1.7257 -4.7825 C 0 0 0 0 0 0 1.0063 1.6091 -5.9802 O 0 0 0 0 0 0 -0.2799 1.1204 -4.1681 N 0 0 0 0 0 0 -1.2535 0.2317 -4.6952 C 0 0 0 0 0 0 -1.6346 0.2142 -6.0585 C 0 0 0 0 0 0 -2.6303 -0.6769 -6.5052 C 0 0 0 0 0 0 -3.2574 -1.5507 -5.5963 C 0 0 0 0 0 0 -2.8890 -1.5321 -4.2385 C 0 0 0 0 0 0 -1.8937 -0.6427 -3.7910 C 0 0 0 0 0 0 -3.6559 -2.5954 -3.1188 Cl 0 0 0 0 0 0 1.4346 2.2419 -2.5260 O 0 0 0 0 0 0 1.2830 3.1764 -1.5705 C 0 0 0 0 0 0 1.4442 4.3865 -1.7144 O 0 0 0 0 0 0 0.8730 2.5772 -0.2211 C 0 0 0 0 0 0 -0.5342 1.9900 -0.2067 C 0 0 0 0 0 0 -1.0218 1.3154 1.0257 C 0 0 0 0 0 0 -0.2162 1.1929 2.1832 C 0 0 0 0 0 0 -0.7093 0.5404 3.3304 C 0 0 0 0 0 0 -2.0102 0.0040 3.3351 C 0 0 0 0 0 0 -2.8218 0.1214 2.1911 C 0 0 0 0 0 0 -2.3332 0.7748 1.0388 C 0 0 0 0 0 0 -3.1922 0.9124 -0.1853 C 0 0 0 0 0 0 -4.3390 0.4797 -0.2428 O 0 0 0 0 0 0 -2.6002 1.5486 -1.2124 N 0 0 0 0 0 0 -3.1479 1.6838 -2.0501 H 0 0 0 0 0 0 -1.3220 2.0673 -1.2387 N 0 0 0 0 0 0 3.7580 3.0700 -3.5860 H 0 0 0 0 0 0 3.4646 1.4029 -4.0840 H 0 0 0 0 0 0 3.3486 2.7109 -5.2577 H 0 0 0 0 0 0 -0.3020 1.2763 -3.1690 H 0 0 0 0 0 0 -1.1800 0.8815 -6.7766 H 0 0 0 0 0 0 -2.9140 -0.6870 -7.5475 H 0 0 0 0 0 0 -4.0215 -2.2339 -5.9380 H 0 0 0 0 0 0 -1.6227 -0.6482 -2.7456 H 0 0 0 0 0 0 1.5979 1.8032 0.0291 H 0 0 0 0 0 0 0.9567 3.3532 0.5396 H 0 0 0 0 0 0 0.7858 1.5939 2.2133 H 0 0 0 0 0 0 -0.0882 0.4510 4.2103 H 0 0 0 0 0 0 -2.3880 -0.4964 4.2156 H 0 0 0 0 0 0 -3.8224 -0.2892 2.1960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 29 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M END > ZINC04492976 > 2_S_14_4_1_3 > 12.7776 > 9.52986e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04492976-5614 $$$$ ZINC04492976 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7235 -1.9361 -3.0281 C 0 0 0 0 0 0 2.4676 -0.4890 -2.5853 C 0 0 1 0 0 0 3.4231 0.0401 -2.5907 H 0 0 0 0 0 0 1.5126 0.2269 -3.5600 C 0 0 0 0 0 0 1.9608 0.7233 -4.5911 O 0 0 0 0 0 0 0.2085 0.2173 -3.2271 N 0 0 0 0 0 0 -0.8744 0.9325 -3.8046 C 0 0 0 0 0 0 -0.7045 2.0753 -4.6237 C 0 0 0 0 0 0 -1.8260 2.7747 -5.1102 C 0 0 0 0 0 0 -3.1247 2.3514 -4.7710 C 0 0 0 0 0 0 -3.3007 1.2222 -3.9509 C 0 0 0 0 0 0 -2.1807 0.5097 -3.4800 C 0 0 0 0 0 0 -4.8896 0.7291 -3.4957 Cl 0 0 0 0 0 0 1.9189 -0.4988 -1.2653 O 0 0 0 0 0 0 1.9477 0.6117 -0.4942 C 0 0 0 0 0 0 2.5454 1.6540 -0.7564 O 0 0 0 0 0 0 1.0908 0.4847 0.7590 C 0 0 0 0 0 0 -0.3881 0.4278 0.4136 C 0 0 0 0 0 0 -1.1564 1.5803 0.1106 C 0 0 0 0 0 0 -0.6163 2.8881 0.0657 C 0 0 0 0 0 0 -1.4446 3.9821 -0.2550 C 0 0 0 0 0 0 -2.8130 3.7828 -0.5218 C 0 0 0 0 0 0 -3.3611 2.4855 -0.4780 C 0 0 0 0 0 0 -2.5320 1.3806 -0.1698 C 0 0 0 0 0 0 -3.0198 0.0520 -0.1392 C 0 0 0 0 0 0 -4.3181 -0.2187 -0.4495 O 0 0 0 0 0 0 -2.2146 -0.9989 0.1273 N 0 0 0 0 0 0 -4.6466 0.3610 -1.1176 H 0 0 0 0 0 0 -0.9212 -0.8159 0.4050 N 0 0 0 0 0 0 3.4334 -2.4268 -2.3626 H 0 0 0 0 0 0 1.8038 -2.5220 -3.0269 H 0 0 0 0 0 0 3.1386 -1.9681 -4.0364 H 0 0 0 0 0 0 -0.0092 -0.3630 -2.4281 H 0 0 0 0 0 0 0.2784 2.4428 -4.8807 H 0 0 0 0 0 0 -1.6862 3.6445 -5.7356 H 0 0 0 0 0 0 -3.9845 2.8953 -5.1342 H 0 0 0 0 0 0 -2.3331 -0.3587 -2.8552 H 0 0 0 0 0 0 1.3774 -0.4213 1.2931 H 0 0 0 0 0 0 1.2855 1.3219 1.4280 H 0 0 0 0 0 0 0.4308 3.0715 0.2584 H 0 0 0 0 0 0 -1.0300 4.9803 -0.2949 H 0 0 0 0 0 0 -3.4418 4.6303 -0.7585 H 0 0 0 0 0 0 -4.4147 2.3534 -0.6690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 27 29 2 0 0 0 M END > ZINC04492976 > 2_S_14_4_1_3 > 3.86503 > 0.00013948 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04492976-5615 $$$$ ZINC04493067 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -16.6621 1.7452 -0.2700 C 0 0 0 0 0 0 -15.3141 2.4016 -0.0559 C 0 0 0 0 0 0 -14.1706 1.6117 0.1800 C 0 0 0 0 0 0 -12.9181 2.2227 0.3818 C 0 0 0 0 0 0 -12.7977 3.6278 0.3450 C 0 0 0 0 0 0 -13.9443 4.4165 0.1211 C 0 0 0 0 0 0 -15.1973 3.8063 -0.0816 C 0 0 0 0 0 0 -11.6131 4.2286 0.5471 N 0 0 0 0 0 0 -10.3501 4.0586 0.0103 C 0 0 0 0 0 0 -9.3400 4.8768 0.2921 N 0 0 0 0 0 0 -8.1632 4.5188 -0.3714 C 0 0 0 0 0 0 -8.3131 3.4238 -1.1870 C 0 0 0 0 0 0 -9.9347 2.7895 -1.1378 S 0 0 0 0 0 0 -6.9099 5.3173 -0.1633 C 0 0 0 0 0 0 -5.7817 4.4797 0.0375 O 0 0 0 0 0 0 -5.4763 4.0613 1.2775 C 0 0 0 0 0 0 -6.0991 4.3347 2.3024 O 0 0 0 0 0 0 -4.2533 3.1388 1.3153 C 0 0 0 0 0 0 -2.9228 3.8500 1.1119 C 0 0 0 0 0 0 -1.6737 3.0427 1.0826 C 0 0 0 0 0 0 -1.6844 1.6359 1.2416 C 0 0 0 0 0 0 -0.4811 0.9039 1.2064 C 0 0 0 0 0 0 0.7449 1.5669 1.0128 C 0 0 0 0 0 0 0.7690 2.9653 0.8551 C 0 0 0 0 0 0 -0.4338 3.7041 0.8899 C 0 0 0 0 0 0 -0.4215 5.1971 0.7265 C 0 0 0 0 0 0 0.6135 5.8351 0.5519 O 0 0 0 0 0 0 -1.6352 5.7742 0.7863 N 0 0 0 0 0 0 -1.6823 6.7771 0.6894 H 0 0 0 0 0 0 -2.8460 5.1393 0.9695 N 0 0 0 0 0 0 -17.1743 1.6185 0.6841 H 0 0 0 0 0 0 -17.2922 2.3521 -0.9209 H 0 0 0 0 0 0 -16.5487 0.7642 -0.7324 H 0 0 0 0 0 0 -14.2474 0.5347 0.2119 H 0 0 0 0 0 0 -12.0532 1.6051 0.5738 H 0 0 0 0 0 0 -13.8722 5.4939 0.0948 H 0 0 0 0 0 0 -16.0669 4.4229 -0.2559 H 0 0 0 0 0 0 -11.6766 5.1125 1.0266 H 0 0 0 0 0 0 -7.5654 2.9533 -1.8058 H 0 0 0 0 0 0 -7.0243 6.0167 0.6669 H 0 0 0 0 0 0 -6.7159 5.9294 -1.0438 H 0 0 0 0 0 0 -4.3867 2.3818 0.5434 H 0 0 0 0 0 0 -4.2494 2.6209 2.2742 H 0 0 0 0 0 0 -2.6076 1.0974 1.3939 H 0 0 0 0 0 0 -0.4982 -0.1696 1.3293 H 0 0 0 0 0 0 1.6678 1.0047 0.9866 H 0 0 0 0 0 0 1.7116 3.4749 0.7082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 M END > ZINC04493067 > -4.29323 > 0.000182965 > 1 > ZINC04493067-5616 $$$$ ZINC04493067 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -16.5062 2.6415 -1.0943 C 0 0 0 0 0 0 -15.1393 3.0241 -0.5658 C 0 0 0 0 0 0 -14.5623 2.3001 0.4972 C 0 0 0 0 0 0 -13.2925 2.6580 0.9896 C 0 0 0 0 0 0 -12.5876 3.7394 0.4205 C 0 0 0 0 0 0 -13.1713 4.4696 -0.6343 C 0 0 0 0 0 0 -14.4409 4.1121 -1.1279 C 0 0 0 0 0 0 -11.3803 4.1023 0.8852 N 0 0 0 0 0 0 -10.2081 3.4137 1.1377 C 0 0 0 0 0 0 -9.0825 4.0292 1.4891 N 0 0 0 0 0 0 -8.0218 3.1372 1.6721 C 0 0 0 0 0 0 -8.3701 1.8290 1.4416 C 0 0 0 0 0 0 -10.0429 1.6673 0.9841 S 0 0 0 0 0 0 -6.6691 3.6571 2.0655 C 0 0 0 0 0 0 -5.8206 3.8408 0.9428 O 0 0 0 0 0 0 -5.1391 2.8035 0.4385 C 0 0 0 0 0 0 -5.1696 1.6482 0.8666 O 0 0 0 0 0 0 -4.2835 3.1760 -0.7691 C 0 0 0 0 0 0 -3.0646 3.9978 -0.3850 C 0 0 0 0 0 0 -1.9121 3.4314 0.2167 C 0 0 0 0 0 0 -1.7895 2.0545 0.5259 C 0 0 0 0 0 0 -0.6100 1.5660 1.1216 C 0 0 0 0 0 0 0.4549 2.4417 1.4072 C 0 0 0 0 0 0 0.3455 3.8135 1.1034 C 0 0 0 0 0 0 -0.8408 4.3127 0.5099 C 0 0 0 0 0 0 -1.0122 5.6800 0.1825 C 0 0 0 0 0 0 -0.0357 6.5854 0.4705 O 0 0 0 0 0 0 -2.1393 6.1427 -0.3993 N 0 0 0 0 0 0 0.5782 6.2332 1.0887 H 0 0 0 0 0 0 -3.1488 5.3151 -0.6840 N 0 0 0 0 0 0 -17.2833 3.1809 -0.5523 H 0 0 0 0 0 0 -16.5956 2.8821 -2.1540 H 0 0 0 0 0 0 -16.6839 1.5721 -0.9769 H 0 0 0 0 0 0 -15.0902 1.4700 0.9431 H 0 0 0 0 0 0 -12.8680 2.1012 1.8119 H 0 0 0 0 0 0 -12.6484 5.3035 -1.0794 H 0 0 0 0 0 0 -14.8743 4.6780 -1.9396 H 0 0 0 0 0 0 -11.1999 5.0921 0.8279 H 0 0 0 0 0 0 -7.7355 0.9571 1.5001 H 0 0 0 0 0 0 -6.1978 2.9963 2.7946 H 0 0 0 0 0 0 -6.7729 4.6223 2.5615 H 0 0 0 0 0 0 -4.8971 3.7421 -1.4701 H 0 0 0 0 0 0 -3.9672 2.2720 -1.2877 H 0 0 0 0 0 0 -2.5897 1.3595 0.3185 H 0 0 0 0 0 0 -0.5191 0.5145 1.3579 H 0 0 0 0 0 0 1.3593 2.0549 1.8568 H 0 0 0 0 0 0 1.1840 4.4564 1.3147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 2 0 0 0 M END > ZINC04493067 > -10.265 > 0.000104637 > 1 > ZINC04493067-5617 $$$$ ZINC04493080 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.0497 1.6808 -3.6051 C 0 0 0 0 0 0 -3.8998 0.6592 -2.4624 C 0 0 1 0 0 0 -3.8128 -0.3431 -2.8875 H 0 0 0 0 0 0 -2.6280 0.8806 -1.6250 C 0 0 0 0 0 0 -1.7109 1.5718 -2.0674 O 0 0 0 0 0 0 -2.5859 0.2632 -0.4306 N 0 0 0 0 0 0 -1.5535 0.2889 0.5464 C 0 0 0 0 0 0 -0.6883 1.3971 0.7135 C 0 0 0 0 0 0 0.2980 1.3846 1.7157 C 0 0 0 0 0 0 0.4217 0.2705 2.5632 C 0 0 0 0 0 0 -0.4415 -0.8307 2.4120 C 0 0 0 0 0 0 -1.4376 -0.8316 1.4034 C 0 0 0 0 0 0 -2.3168 -1.8771 1.2064 O 0 0 0 0 0 0 -2.0805 -3.0946 1.9023 C 0 0 0 0 0 0 1.3488 2.7375 1.9145 Cl 0 0 0 0 0 0 -5.0246 0.7683 -1.5939 O 0 0 0 0 0 0 -6.0873 -0.0462 -1.7235 C 0 0 0 0 0 0 -6.2644 -0.8558 -2.6322 O 0 0 0 0 0 0 -7.1078 0.1206 -0.5910 C 0 0 0 0 0 0 -6.5884 -0.3163 0.7737 C 0 0 0 0 0 0 -7.4695 -0.1907 1.9649 C 0 0 0 0 0 0 -8.7891 0.3123 1.8724 C 0 0 0 0 0 0 -9.5949 0.4169 3.0233 C 0 0 0 0 0 0 -9.0930 0.0209 4.2771 C 0 0 0 0 0 0 -7.7824 -0.4817 4.3819 C 0 0 0 0 0 0 -6.9700 -0.5890 3.2322 C 0 0 0 0 0 0 -5.5692 -1.1237 3.3295 C 0 0 0 0 0 0 -5.0684 -1.4901 4.3896 O 0 0 0 0 0 0 -4.9110 -1.1697 2.1583 N 0 0 0 0 0 0 -3.9580 -1.5109 2.1592 H 0 0 0 0 0 0 -5.3898 -0.7940 0.9245 N 0 0 0 0 0 0 -4.9563 1.4955 -4.1807 H 0 0 0 0 0 0 -4.0962 2.7001 -3.2205 H 0 0 0 0 0 0 -3.2065 1.6248 -4.2945 H 0 0 0 0 0 0 -3.3664 -0.3455 -0.2227 H 0 0 0 0 0 0 -0.7715 2.2719 0.0860 H 0 0 0 0 0 0 1.1779 0.2654 3.3346 H 0 0 0 0 0 0 -0.3190 -1.6612 3.0897 H 0 0 0 0 0 0 -2.2192 -2.9723 2.9775 H 0 0 0 0 0 0 -2.7943 -3.8458 1.5641 H 0 0 0 0 0 0 -1.0789 -3.4811 1.7075 H 0 0 0 0 0 0 -7.4010 1.1693 -0.5559 H 0 0 0 0 0 0 -7.9974 -0.4541 -0.8477 H 0 0 0 0 0 0 -9.2032 0.6235 0.9250 H 0 0 0 0 0 0 -10.6015 0.8020 2.9447 H 0 0 0 0 0 0 -9.7123 0.1018 5.1594 H 0 0 0 0 0 0 -7.3973 -0.7859 5.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC04493080 > 2_S_16_4_1_3 > 3.49468 > 0.000113356 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04493080-5618 $$$$ ZINC04493080 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.3226 4.1057 -1.3407 C 0 0 0 0 0 0 -4.3747 2.5999 -1.0162 C 0 0 1 0 0 0 -4.9437 2.0809 -1.7905 H 0 0 0 0 0 0 -2.9735 1.9636 -1.0128 C 0 0 0 0 0 0 -2.1126 2.3756 -1.7899 O 0 0 0 0 0 0 -2.7770 0.9501 -0.1538 N 0 0 0 0 0 0 -1.6188 0.1552 0.0356 C 0 0 0 0 0 0 -0.3067 0.6471 -0.1612 C 0 0 0 0 0 0 0.8026 -0.1824 0.0823 C 0 0 0 0 0 0 0.6076 -1.5005 0.5304 C 0 0 0 0 0 0 -0.6957 -1.9922 0.7354 C 0 0 0 0 0 0 -1.8222 -1.1676 0.4887 C 0 0 0 0 0 0 -3.1292 -1.5813 0.6528 O 0 0 0 0 0 0 -3.3591 -2.9274 1.0415 C 0 0 0 0 0 0 2.4021 0.4166 -0.1581 Cl 0 0 0 0 0 0 -4.9689 2.4113 0.2676 O 0 0 0 0 0 0 -6.2988 2.3087 0.4118 C 0 0 0 0 0 0 -7.1305 2.3742 -0.4928 O 0 0 0 0 0 0 -6.7187 2.0946 1.8610 C 0 0 0 0 0 0 -6.3376 0.7136 2.3633 C 0 0 0 0 0 0 -7.1037 -0.4440 2.0778 C 0 0 0 0 0 0 -8.2714 -0.4306 1.2767 C 0 0 0 0 0 0 -8.9753 -1.6274 1.0359 C 0 0 0 0 0 0 -8.5219 -2.8409 1.5885 C 0 0 0 0 0 0 -7.3623 -2.8647 2.3891 C 0 0 0 0 0 0 -6.6528 -1.6649 2.6377 C 0 0 0 0 0 0 -5.4820 -1.6275 3.4319 C 0 0 0 0 0 0 -5.0282 -2.7610 4.0374 O 0 0 0 0 0 0 -4.7942 -0.4853 3.6437 N 0 0 0 0 0 0 -5.7505 -3.2625 4.3745 H 0 0 0 0 0 0 -5.2167 0.6698 3.1214 N 0 0 0 0 0 0 -5.3209 4.5424 -1.3552 H 0 0 0 0 0 0 -3.7277 4.6476 -0.6049 H 0 0 0 0 0 0 -3.8774 4.2817 -2.3207 H 0 0 0 0 0 0 -3.5832 0.6596 0.3823 H 0 0 0 0 0 0 -0.1341 1.6613 -0.4890 H 0 0 0 0 0 0 1.4617 -2.1335 0.7210 H 0 0 0 0 0 0 -0.8024 -3.0068 1.0857 H 0 0 0 0 0 0 -2.9578 -3.1263 2.0363 H 0 0 0 0 0 0 -4.4319 -3.1145 1.0743 H 0 0 0 0 0 0 -2.9280 -3.6308 0.3281 H 0 0 0 0 0 0 -6.2376 2.8516 2.4804 H 0 0 0 0 0 0 -7.7930 2.2440 1.9605 H 0 0 0 0 0 0 -8.6338 0.4825 0.8272 H 0 0 0 0 0 0 -9.8628 -1.6173 0.4177 H 0 0 0 0 0 0 -9.0637 -3.7555 1.3885 H 0 0 0 0 0 0 -7.0144 -3.8070 2.7820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 29 31 2 0 0 0 M END > ZINC04493080 > 2_S_16_4_1_3 > -0.00116612 > 8.08553e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04493080-5619 $$$$ ZINC04493899 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.0614 1.0519 1.2570 C 0 0 0 0 0 0 -0.1914 1.2691 0.3954 C 0 0 0 0 0 0 -0.4639 0.1469 -0.6326 C 0 0 1 0 0 0 -0.4461 -0.7922 -0.0771 H 0 0 0 0 0 0 -1.8956 0.2873 -1.1922 C 0 0 0 0 0 0 0.6136 0.0433 -1.7544 C 0 0 1 0 0 0 1.6026 0.0546 -1.2947 H 0 0 0 0 0 0 0.5511 -1.2613 -2.5617 C 0 0 0 0 0 0 -0.0593 -1.2765 -3.6305 O 0 0 0 0 0 0 1.1917 -2.3109 -2.0234 N 0 0 0 0 0 0 1.2847 -3.6399 -2.5024 C 0 0 0 0 0 0 0.5579 -4.1243 -3.5149 N 0 0 0 0 0 0 0.8361 -5.4613 -3.7608 N 0 0 0 0 0 0 1.7601 -5.9608 -2.9281 C 0 0 0 0 0 0 2.3650 -4.7965 -1.7447 S 0 0 0 0 0 0 2.2456 -7.3464 -2.9611 C 0 0 0 0 0 0 3.2506 -7.8019 -2.0733 C 0 0 0 0 0 0 3.6997 -9.1371 -2.1247 C 0 0 0 0 0 0 3.1522 -10.0320 -3.0614 C 0 0 0 0 0 0 2.1544 -9.5918 -3.9489 C 0 0 0 0 0 0 1.7043 -8.2575 -3.8989 C 0 0 0 0 0 0 3.5854 -11.3128 -3.1078 F 0 0 0 0 0 0 0.5304 1.1657 -2.6803 N 0 0 0 0 0 0 1.2802 2.2690 -2.6650 C 0 0 0 0 0 0 2.1351 2.4891 -1.8084 O 0 0 0 0 0 0 1.0279 3.2216 -3.7629 C 0 0 0 0 0 0 1.6121 4.4254 -4.0477 C 0 0 0 0 0 0 0.9826 4.9167 -5.2260 C 0 0 0 0 0 0 0.0569 3.9756 -5.5769 C 0 0 0 0 0 0 0.0702 2.9371 -4.6962 O 0 0 0 0 0 0 1.0387 0.0864 1.7624 H 0 0 0 0 0 0 1.9759 1.1102 0.6669 H 0 0 0 0 0 0 1.1325 1.8230 2.0248 H 0 0 0 0 0 0 -0.1295 2.2368 -0.1035 H 0 0 0 0 0 0 -1.0450 1.3446 1.0704 H 0 0 0 0 0 0 -2.0289 1.2301 -1.7238 H 0 0 0 0 0 0 -2.1422 -0.5187 -1.8842 H 0 0 0 0 0 0 -2.6359 0.2579 -0.3923 H 0 0 0 0 0 0 1.6900 -2.1251 -1.1697 H 0 0 0 0 0 0 3.6932 -7.1418 -1.3432 H 0 0 0 0 0 0 4.4665 -9.4807 -1.4461 H 0 0 0 0 0 0 1.7356 -10.2804 -4.6679 H 0 0 0 0 0 0 0.9366 -7.9364 -4.5892 H 0 0 0 0 0 0 -0.0834 1.0321 -3.4735 H 0 0 0 0 0 0 2.3991 4.8860 -3.4680 H 0 0 0 0 0 0 1.1822 5.8403 -5.7500 H 0 0 0 0 0 0 -0.6587 3.8891 -6.3825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC04493899 > 3_R_6_2_5_4 > 6_S_23_8_3_7 > -5.50116 > 5.54788e-05 > 1 > 3_R_6_2_5_4 > 6_S_23_8_3_7 > 3_R_6_2_5_4 > 6_S_23_8_3_7 > ZINC04493899-5620 $$$$ ZINC04494138 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.2844 2.5532 2.1346 C 0 0 0 0 0 0 -0.6340 1.5377 1.7323 C 0 0 0 0 0 0 -1.8114 2.1443 1.3879 C 0 0 0 0 0 0 -1.6269 3.5039 1.5727 N 0 0 0 0 0 0 -2.3243 4.2161 1.4008 H 0 0 0 0 0 0 -0.3497 3.7605 2.0284 C 0 0 0 0 0 0 -3.0786 1.5874 0.9089 C 0 0 0 0 0 0 -3.2232 0.3751 0.7548 O 0 0 0 0 0 0 -4.2217 2.5588 0.6075 C 0 0 0 0 0 0 -5.7364 1.7468 0.0013 S 0 0 0 0 0 0 -6.7656 3.1726 -0.0962 C 0 0 0 0 0 0 -6.3219 4.4207 0.0610 N 0 0 0 0 0 0 -7.4189 5.2246 -0.1311 N 0 0 0 0 0 0 -8.4433 4.4008 -0.3796 C 0 0 0 0 0 0 -8.0811 3.0979 -0.3730 N 0 0 0 0 0 0 -8.8846 1.9105 -0.6297 C 0 0 0 0 0 0 -9.1177 1.0853 0.6469 C 0 0 2 0 0 0 -8.1899 0.6106 0.9708 H 0 0 0 0 0 0 -10.2132 0.0278 0.5284 C 0 0 0 0 0 0 -10.7252 -0.1232 1.9555 C 0 0 0 0 0 0 -10.0704 1.0309 2.7188 C 0 0 0 0 0 0 -9.5895 1.9007 1.7050 O 0 0 0 0 0 0 -9.7805 4.9127 -0.6692 C 0 0 0 0 0 0 -9.9624 5.8170 -1.7379 C 0 0 0 0 0 0 -11.2461 6.3172 -2.0355 C 0 0 0 0 0 0 -12.3533 5.9197 -1.2629 C 0 0 0 0 0 0 -12.1770 5.0257 -0.1901 C 0 0 0 0 0 0 -10.8937 4.5255 0.1082 C 0 0 0 0 0 0 -13.5860 6.3979 -1.5497 F 0 0 0 0 0 0 1.3033 2.4105 2.4669 H 0 0 0 0 0 0 -0.4569 0.4715 1.6964 H 0 0 0 0 0 0 -0.0105 4.7669 2.2338 H 0 0 0 0 0 0 -4.4574 3.1087 1.5185 H 0 0 0 0 0 0 -3.8839 3.2785 -0.1380 H 0 0 0 0 0 0 -9.8353 2.2164 -1.0650 H 0 0 0 0 0 0 -8.3828 1.3049 -1.3851 H 0 0 0 0 0 0 -11.0224 0.3837 -0.1106 H 0 0 0 0 0 0 -9.8418 -0.9079 0.1094 H 0 0 0 0 0 0 -10.4471 -1.0838 2.3905 H 0 0 0 0 0 0 -11.8127 -0.0461 1.9822 H 0 0 0 0 0 0 -9.2288 0.6718 3.3135 H 0 0 0 0 0 0 -10.7643 1.5429 3.3862 H 0 0 0 0 0 0 -9.1120 6.1286 -2.3278 H 0 0 0 0 0 0 -11.3851 7.0087 -2.8535 H 0 0 0 0 0 0 -13.0280 4.7300 0.4054 H 0 0 0 0 0 0 -10.7659 3.8527 0.9421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04494138 > 17_S_22_16_19_18 > 16.7341 > 8.7573e-05 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC04494138-5621 $$$$ ZINC04496620 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.6083 3.6297 11.2992 C 0 0 0 0 0 0 -2.2127 3.2875 9.8697 C 0 0 0 0 0 0 -1.0922 2.8364 9.6501 O 0 0 0 0 0 0 -3.1522 3.5133 8.9340 N 0 0 0 0 0 0 -3.1109 3.3068 7.5259 C 0 0 0 0 0 0 -4.2793 3.6210 6.7996 C 0 0 0 0 0 0 -4.3255 3.4484 5.4037 C 0 0 0 0 0 0 -3.2136 2.9595 4.6894 C 0 0 0 0 0 0 -2.0390 2.6459 5.4313 C 0 0 0 0 0 0 -1.9817 2.8147 6.8271 C 0 0 0 0 0 0 -0.7896 2.0576 4.3367 S 0 0 0 0 0 0 -1.9235 2.2762 3.0004 C 0 0 0 0 0 0 -3.1364 2.7467 3.3193 N 0 0 0 0 0 0 -1.5287 1.9578 1.6783 N 0 0 0 0 0 0 -2.2069 2.0414 0.5208 C 0 0 0 0 0 0 -3.3643 2.4362 0.4020 O 0 0 0 0 0 0 -1.4525 1.6036 -0.7371 C 0 0 0 0 0 0 0.2596 1.0338 -0.4508 S 0 0 0 0 0 0 0.9269 0.4822 -1.9931 C 0 0 0 0 0 0 2.1950 -0.1313 -1.9981 C 0 0 0 0 0 0 2.7600 -0.5835 -3.2067 C 0 0 0 0 0 0 2.0567 -0.4218 -4.4160 C 0 0 0 0 0 0 0.7894 0.1928 -4.4149 C 0 0 0 0 0 0 0.2234 0.6454 -3.2065 C 0 0 0 0 0 0 -3.4693 3.0386 11.6110 H 0 0 0 0 0 0 -1.7851 3.4151 11.9817 H 0 0 0 0 0 0 -2.8535 4.6880 11.3866 H 0 0 0 0 0 0 -4.0183 3.8832 9.2920 H 0 0 0 0 0 0 -5.1564 3.9987 7.3051 H 0 0 0 0 0 0 -5.2209 3.6894 4.8518 H 0 0 0 0 0 0 -1.0608 2.5589 7.3288 H 0 0 0 0 0 0 -0.5864 1.6097 1.5709 H 0 0 0 0 0 0 -1.4386 2.4439 -1.4314 H 0 0 0 0 0 0 -2.0209 0.8014 -1.2085 H 0 0 0 0 0 0 2.7369 -0.2564 -1.0720 H 0 0 0 0 0 0 3.7326 -1.0539 -3.2049 H 0 0 0 0 0 0 2.4894 -0.7683 -5.3439 H 0 0 0 0 0 0 0.2503 0.3182 -5.3428 H 0 0 0 0 0 0 -0.7468 1.1150 -3.2346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04496620 > -19.4663 > 6.57981e-05 > 1 > ZINC04496620-5622 $$$$ ZINC04500316 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3141 -2.2639 -0.2947 C 0 0 0 0 0 0 -2.0887 -3.0643 -0.7722 C 0 0 0 0 0 0 -1.8686 -4.2726 0.0964 C 0 0 0 0 0 0 -2.7540 -5.3391 0.3385 C 0 0 0 0 0 0 -2.3301 -6.3743 1.1997 C 0 0 0 0 0 0 -1.0483 -6.3274 1.7971 C 0 0 0 0 0 0 -0.1734 -5.2482 1.5391 C 0 0 0 0 0 0 -0.6070 -4.2224 0.6743 C 0 0 0 0 0 0 0.0392 -3.1109 0.2778 N 0 0 0 0 0 0 -0.7804 -2.3012 -0.5286 C 0 0 0 0 0 0 -0.5726 -1.0683 -1.0541 C 0 0 0 0 0 0 0.5882 -0.1838 -0.8623 C 0 0 0 0 0 0 1.1089 0.0339 0.2323 O 0 0 0 0 0 0 1.0802 0.5614 -2.1016 C 0 0 0 0 0 0 2.8071 1.1228 -1.9543 S 0 0 0 0 0 0 2.9310 1.9611 -3.4964 C 0 0 0 0 0 0 1.9991 1.9891 -4.4517 N 0 0 0 0 0 0 2.5252 2.7750 -5.4715 N 0 0 0 0 0 0 3.7507 3.1528 -5.0789 C 0 0 0 0 0 0 4.0105 2.6692 -3.8501 N 0 0 0 0 0 0 5.1635 2.8731 -3.0564 N 0 0 0 0 0 0 4.6011 4.0250 -5.8849 C 0 0 0 0 0 0 4.2209 5.0931 -6.6567 C 0 0 0 0 0 0 5.3139 5.7122 -7.3334 C 0 0 0 0 0 0 6.5133 5.1000 -7.0761 C 0 0 0 0 0 0 6.3220 3.7421 -5.9988 S 0 0 0 0 0 0 1.4444 -2.8821 0.6024 C 0 0 0 0 0 0 -2.2243 -3.4787 -2.2473 C 0 0 0 0 0 0 -3.4726 -1.3680 -0.8942 H 0 0 0 0 0 0 -4.2246 -2.8602 -0.3544 H 0 0 0 0 0 0 -3.1945 -1.9506 0.7433 H 0 0 0 0 0 0 -3.7305 -5.3631 -0.1214 H 0 0 0 0 0 0 -2.9895 -7.2052 1.4055 H 0 0 0 0 0 0 -0.7357 -7.1222 2.4582 H 0 0 0 0 0 0 0.7978 -5.2197 2.0078 H 0 0 0 0 0 0 -1.3513 -0.6543 -1.6754 H 0 0 0 0 0 0 0.9886 -0.0889 -2.9718 H 0 0 0 0 0 0 0.4358 1.4246 -2.2679 H 0 0 0 0 0 0 4.9045 2.6330 -2.1083 H 0 0 0 0 0 0 5.8504 2.1967 -3.3564 H 0 0 0 0 0 0 3.2024 5.4409 -6.7539 H 0 0 0 0 0 0 5.1807 6.5696 -7.9780 H 0 0 0 0 0 0 7.4931 5.3558 -7.4544 H 0 0 0 0 0 0 1.5319 -2.2152 1.4608 H 0 0 0 0 0 0 1.9681 -3.8073 0.8380 H 0 0 0 0 0 0 1.9753 -2.4389 -0.2390 H 0 0 0 0 0 0 -1.3433 -4.0280 -2.5818 H 0 0 0 0 0 0 -3.0903 -4.1233 -2.3992 H 0 0 0 0 0 0 -2.3406 -2.6126 -2.8984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04500316 > 41.6724 > 5.89745e-05 > 1 > ZINC04500316-5623 $$$$ ZINC04500736 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.0400 5.7380 -3.5074 C 0 0 0 0 0 0 4.3682 5.2190 -2.0969 C 0 0 1 0 0 0 5.3777 4.8031 -2.1286 H 0 0 0 0 0 0 4.3319 6.3368 -1.0316 C 0 0 0 0 0 0 3.7313 7.3850 -1.2624 O 0 0 0 0 0 0 4.9757 6.0746 0.1194 N 0 0 0 0 0 0 5.1183 6.8813 1.2808 C 0 0 0 0 0 0 4.9881 8.2917 1.2761 C 0 0 0 0 0 0 5.1614 9.0253 2.4662 C 0 0 0 0 0 0 5.4731 8.3611 3.6676 C 0 0 0 0 0 0 5.6160 6.9615 3.6776 C 0 0 0 0 0 0 5.4434 6.2265 2.4886 C 0 0 0 0 0 0 6.0048 6.1449 5.1461 Cl 0 0 0 0 0 0 3.4210 4.1962 -1.7825 O 0 0 0 0 0 0 3.6698 3.2646 -0.8362 C 0 0 0 0 0 0 4.7161 3.2239 -0.1845 O 0 0 0 0 0 0 2.5497 2.2981 -0.6577 C 0 0 0 0 0 0 1.3516 2.3981 -1.3953 C 0 0 0 0 0 0 0.3168 1.4677 -1.1972 C 0 0 0 0 0 0 0.4430 0.4146 -0.2614 C 0 0 0 0 0 0 1.6526 0.2986 0.4950 C 0 0 0 0 0 0 2.6814 1.2485 0.2766 C 0 0 0 0 0 0 1.8968 -0.7739 1.4963 N 0 3 0 0 0 0 3.0575 -0.9891 1.8352 O 0 0 0 0 0 0 0.9462 -1.3992 1.9600 O 0 5 0 0 0 0 -0.5875 -0.4514 -0.1219 N 0 0 0 0 0 0 -1.8611 -0.4634 -0.8269 C 0 0 0 0 0 0 3.0234 6.1305 -3.5583 H 0 0 0 0 0 0 4.7185 6.5406 -3.7985 H 0 0 0 0 0 0 4.1277 4.9434 -4.2479 H 0 0 0 0 0 0 5.3174 5.1237 0.1949 H 0 0 0 0 0 0 4.7610 8.8340 0.3698 H 0 0 0 0 0 0 5.0562 10.1004 2.4549 H 0 0 0 0 0 0 5.6059 8.9231 4.5806 H 0 0 0 0 0 0 5.5572 5.1526 2.5182 H 0 0 0 0 0 0 1.2073 3.1872 -2.1198 H 0 0 0 0 0 0 -0.5828 1.5817 -1.7832 H 0 0 0 0 0 0 3.5975 1.1682 0.8453 H 0 0 0 0 0 0 -0.4902 -1.1382 0.6236 H 0 0 0 0 0 0 -2.4734 -1.2990 -0.4855 H 0 0 0 0 0 0 -2.4161 0.4577 -0.6439 H 0 0 0 0 0 0 -1.7102 -0.5735 -1.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04500736 > 2_S_14_4_1_3 > 28.4298 > 0.000129782 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04500736-5624 $$$$ ZINC04501333 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5746 -7.6401 -0.2771 C 0 0 0 0 0 0 -0.9810 -6.8467 0.9808 C 0 0 2 0 0 0 -0.2520 -7.0383 1.7711 H 0 0 0 0 0 0 -2.3843 -7.2586 1.4845 C 0 0 0 0 0 0 -3.2106 -6.0354 1.2237 C 0 0 0 0 0 0 -4.6029 -5.9239 1.3796 C 0 0 0 0 0 0 -5.2169 -4.7009 1.0417 C 0 0 0 0 0 0 -4.4416 -3.6295 0.5451 C 0 0 0 0 0 0 -3.0440 -3.7604 0.3926 C 0 0 0 0 0 0 -2.4272 -4.9796 0.7632 C 0 0 0 0 0 0 -1.0636 -5.3938 0.7117 N 0 0 0 0 0 0 0.0637 -4.6341 0.6502 C 0 0 0 0 0 0 1.1831 -5.1515 0.6612 O 0 0 0 0 0 0 -0.0237 -3.1049 0.6051 C 0 0 0 0 0 0 1.5462 -2.2270 0.9126 S 0 0 0 0 0 0 0.9806 -0.5712 0.7203 C 0 0 0 0 0 0 -0.2784 -0.2228 0.4260 N 0 0 0 0 0 0 -0.4346 1.1523 0.3345 N 0 0 0 0 0 0 0.7095 1.8042 0.5653 C 0 0 0 0 0 0 2.0913 0.7782 0.9114 S 0 0 0 0 0 0 0.8592 3.1865 0.5426 N 0 0 0 0 0 0 0.0348 4.2137 0.2608 C 0 0 0 0 0 0 0.5644 5.3597 -0.3652 C 0 0 0 0 0 0 -0.2695 6.4542 -0.6599 C 0 0 0 0 0 0 -1.6368 6.4152 -0.3265 C 0 0 0 0 0 0 -2.1840 5.2742 0.3106 C 0 0 0 0 0 0 -1.3367 4.1843 0.5988 C 0 0 0 0 0 0 -3.5069 5.1524 0.6781 O 0 0 0 0 0 0 -4.3882 6.2250 0.3802 C 0 0 0 0 0 0 0.4210 -7.3603 -0.6230 H 0 0 0 0 0 0 -0.5563 -8.7112 -0.0751 H 0 0 0 0 0 0 -1.2720 -7.4667 -1.0975 H 0 0 0 0 0 0 -2.3773 -7.4724 2.5539 H 0 0 0 0 0 0 -2.7904 -8.1243 0.9599 H 0 0 0 0 0 0 -5.1904 -6.7555 1.7411 H 0 0 0 0 0 0 -6.2860 -4.5872 1.1498 H 0 0 0 0 0 0 -4.9242 -2.7021 0.2716 H 0 0 0 0 0 0 -2.5068 -2.9228 -0.0193 H 0 0 0 0 0 0 -0.7352 -2.7661 1.3577 H 0 0 0 0 0 0 -0.3803 -2.8171 -0.3833 H 0 0 0 0 0 0 1.8276 3.4578 0.6012 H 0 0 0 0 0 0 1.6098 5.4101 -0.6325 H 0 0 0 0 0 0 0.1412 7.3276 -1.1445 H 0 0 0 0 0 0 -2.2439 7.2741 -0.5680 H 0 0 0 0 0 0 -1.7596 3.3210 1.0909 H 0 0 0 0 0 0 -5.3915 5.9710 0.7219 H 0 0 0 0 0 0 -4.0882 7.1409 0.8912 H 0 0 0 0 0 0 -4.4427 6.4098 -0.6934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04501333 > 2_R_11_4_1_3 > 35.57 > 0.000151499 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC04501333-5625 $$$$ ZINC04501844 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.8996 6.5640 0.0872 C 0 0 0 0 0 0 -9.4284 5.1001 0.0769 C 0 0 0 0 0 0 -7.9032 4.9481 0.0656 C 0 0 0 0 0 0 -7.1872 5.9457 0.0638 O 0 0 0 0 0 0 -7.4550 3.6824 0.0582 N 0 0 0 0 0 0 -6.1194 3.2049 0.0473 C 0 0 0 0 0 0 -5.0361 3.9926 0.0432 N 0 0 0 0 0 0 -3.8593 3.2580 0.0324 N 0 0 0 0 0 0 -4.0847 1.9390 0.0286 C 0 0 0 0 0 0 -5.7823 1.4812 0.0381 S 0 0 0 0 0 0 -2.8278 0.7103 0.0151 S 0 0 0 0 0 0 -1.3713 1.8097 0.0097 C 0 0 0 0 0 0 -0.0334 1.0615 -0.0025 C 0 0 0 0 0 0 -0.0117 -0.1706 -0.0078 O 0 0 0 0 0 0 1.2098 1.8890 -0.0075 C 0 0 0 0 0 0 1.1697 3.3125 -0.0013 C 0 0 0 0 0 0 2.3592 4.0751 -0.0062 C 0 0 0 0 0 0 3.5903 3.3995 -0.0174 C 0 0 0 0 0 0 3.6396 2.0032 -0.0236 C 0 0 0 0 0 0 2.4656 1.2304 -0.0188 C 0 0 0 0 0 0 5.0711 1.4951 -0.0354 C 0 0 0 0 0 0 5.8285 2.8119 -0.0351 C 0 0 0 0 0 0 4.9562 3.9058 -0.0245 C 0 0 0 0 0 0 5.4490 5.2227 -0.0224 C 0 0 0 0 0 0 6.8484 5.4165 -0.0311 C 0 0 0 0 0 0 7.7289 4.3082 -0.0417 C 0 0 0 0 0 0 7.2233 2.9893 -0.0438 C 0 0 0 0 0 0 -10.9876 6.6260 0.0952 H 0 0 0 0 0 0 -9.5294 7.0917 0.9673 H 0 0 0 0 0 0 -9.5419 7.1000 -0.7931 H 0 0 0 0 0 0 -9.8369 4.5968 -0.7999 H 0 0 0 0 0 0 -9.8248 4.5885 0.9544 H 0 0 0 0 0 0 -8.1640 2.9693 0.0607 H 0 0 0 0 0 0 -1.4079 2.4467 0.8934 H 0 0 0 0 0 0 -1.4199 2.4539 -0.8681 H 0 0 0 0 0 0 0.2325 3.8488 0.0074 H 0 0 0 0 0 0 2.3252 5.1547 -0.0014 H 0 0 0 0 0 0 2.5261 0.1506 -0.0237 H 0 0 0 0 0 0 5.2808 0.9140 -0.9336 H 0 0 0 0 0 0 5.2930 0.9065 0.8549 H 0 0 0 0 0 0 4.7733 6.0650 -0.0142 H 0 0 0 0 0 0 7.2493 6.4196 -0.0296 H 0 0 0 0 0 0 8.7967 4.4726 -0.0483 H 0 0 0 0 0 0 7.8912 2.1403 -0.0519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04501844 > 22.4207 > 5.32379e-05 > 1 > ZINC04501844-5626 $$$$ ZINC04501934 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.6199 -7.5937 5.1389 C 0 0 0 0 0 0 -0.4543 -7.2504 4.2542 C 0 0 0 0 0 0 0.8187 -6.9945 4.7206 C 0 0 0 0 0 0 1.9330 -6.6343 3.4210 S 0 0 0 0 0 0 0.6684 -6.8222 2.2506 C 0 0 0 0 0 0 -0.5287 -7.1509 2.8246 C 0 0 0 0 0 0 -1.7056 -7.3715 1.9255 C 0 0 0 0 0 0 -2.7869 -7.8239 2.2989 O 0 0 0 0 0 0 -1.4687 -7.0772 0.6340 N 0 0 0 0 0 0 -0.3456 -6.2548 0.1528 C 0 0 2 0 0 0 -0.1934 -6.4936 -0.9008 H 0 0 0 0 0 0 0.8555 -6.6590 0.8824 N 0 0 0 0 0 0 -0.5924 -4.7448 0.2542 C 0 0 0 0 0 0 -1.8682 -4.2104 0.5548 C 0 0 0 0 0 0 -2.0616 -2.8175 0.6355 C 0 0 0 0 0 0 -0.9824 -1.9325 0.4213 C 0 0 0 0 0 0 0.2832 -2.4584 0.0969 C 0 0 0 0 0 0 0.4763 -3.8513 0.0161 C 0 0 0 0 0 0 -1.1470 -0.5689 0.4642 O 0 0 0 0 0 0 -1.5292 0.0467 1.6053 C 0 0 0 0 0 0 -1.7426 -0.5176 2.6804 O 0 0 0 0 0 0 -1.6577 1.4954 1.3990 C 0 0 0 0 0 0 -2.0257 2.3210 2.3957 C 0 0 0 0 0 0 -2.1881 3.7361 2.3328 C 0 0 0 0 0 0 -2.5523 4.6691 3.2637 C 0 0 0 0 0 0 -2.5368 5.9285 2.6019 C 0 0 0 0 0 0 -2.1638 5.6716 1.3135 C 0 0 0 0 0 0 -1.9476 4.3402 1.1336 O 0 0 0 0 0 0 1.2975 -6.9994 6.1356 C 0 0 0 0 0 0 -1.9767 -8.6044 4.9395 H 0 0 0 0 0 0 -1.3721 -7.5381 6.1981 H 0 0 0 0 0 0 -2.4551 -6.9142 4.9670 H 0 0 0 0 0 0 -2.2136 -7.2778 -0.0124 H 0 0 0 0 0 0 1.7262 -6.2412 0.5879 H 0 0 0 0 0 0 -2.7155 -4.8549 0.7344 H 0 0 0 0 0 0 -3.0409 -2.4277 0.8728 H 0 0 0 0 0 0 1.1110 -1.7893 -0.0865 H 0 0 0 0 0 0 1.4561 -4.2314 -0.2301 H 0 0 0 0 0 0 -1.4472 1.8886 0.4154 H 0 0 0 0 0 0 -2.2279 1.8897 3.3666 H 0 0 0 0 0 0 -2.7997 4.4686 4.2960 H 0 0 0 0 0 0 -2.7690 6.8991 3.0156 H 0 0 0 0 0 0 -2.0103 6.2864 0.4382 H 0 0 0 0 0 0 2.3655 -6.7880 6.1927 H 0 0 0 0 0 0 0.7764 -6.2433 6.7231 H 0 0 0 0 0 0 1.1250 -7.9705 6.5999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04501934 > 10_R_12_9_13_11 > -16.8276 > 6.39401e-05 > 1 > 10_R_12_9_13_11 > 10_R_12_9_13_11 > ZINC04501934-5627 $$$$ ZINC04501941 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.8811 -2.4501 1.7188 C 0 0 0 0 0 0 2.9755 -0.9591 1.5522 C 0 0 0 0 0 0 3.9801 -0.1852 2.0952 C 0 0 0 0 0 0 3.7884 1.5084 1.7014 S 0 0 0 0 0 0 2.3422 1.1639 0.8103 C 0 0 0 0 0 0 2.0357 -0.1689 0.8095 C 0 0 0 0 0 0 0.8213 -0.6133 0.0558 C 0 0 0 0 0 0 0.5236 -1.7896 -0.1459 O 0 0 0 0 0 0 0.0759 0.3981 -0.4259 N 0 0 0 0 0 0 0.1710 1.8013 0.0129 C 0 0 2 0 0 0 -0.2320 2.4195 -0.7909 H 0 0 0 0 0 0 1.5847 2.1373 0.1687 N 0 0 0 0 0 0 -0.6182 2.1224 1.2857 C 0 0 0 0 0 0 -0.5788 3.4382 1.7937 C 0 0 0 0 0 0 -1.2851 3.7749 2.9624 C 0 0 0 0 0 0 -2.0290 2.7955 3.6486 C 0 0 0 0 0 0 -2.1019 1.4760 3.1468 C 0 0 0 0 0 0 -1.3934 1.1509 1.9634 C 0 0 0 0 0 0 -2.8789 0.5747 3.8446 O 0 0 0 0 0 0 -2.7613 -0.8036 3.5237 C 0 0 0 0 0 0 -2.7281 3.1485 4.7747 O 0 0 0 0 0 0 -2.2282 2.8399 5.9947 C 0 0 0 0 0 0 -1.1221 2.3250 6.1798 O 0 0 0 0 0 0 -3.1518 3.2105 7.1078 C 0 0 0 0 0 0 -4.4284 3.7762 6.8671 C 0 0 0 0 0 0 -5.2749 4.1146 7.9416 C 0 0 0 0 0 0 -4.8571 3.8919 9.2669 C 0 0 0 0 0 0 -3.5919 3.3293 9.5182 C 0 0 0 0 0 0 -2.7452 2.9905 8.4444 C 0 0 0 0 0 0 5.1367 -0.6318 2.9285 C 0 0 0 0 0 0 2.9807 -2.9570 0.7587 H 0 0 0 0 0 0 3.6517 -2.8470 2.3784 H 0 0 0 0 0 0 1.9170 -2.7368 2.1396 H 0 0 0 0 0 0 -0.7121 0.1386 -0.9962 H 0 0 0 0 0 0 1.7974 3.0966 0.4029 H 0 0 0 0 0 0 -0.0040 4.1983 1.2857 H 0 0 0 0 0 0 -1.2485 4.7853 3.3425 H 0 0 0 0 0 0 -1.4438 0.1493 1.5704 H 0 0 0 0 0 0 -3.1639 -1.0173 2.5329 H 0 0 0 0 0 0 -1.7246 -1.1404 3.5741 H 0 0 0 0 0 0 -3.3327 -1.3895 4.2436 H 0 0 0 0 0 0 -4.7753 3.9544 5.8594 H 0 0 0 0 0 0 -6.2471 4.5445 7.7479 H 0 0 0 0 0 0 -5.5070 4.1510 10.0903 H 0 0 0 0 0 0 -3.2693 3.1559 10.5347 H 0 0 0 0 0 0 -1.7760 2.5577 8.6513 H 0 0 0 0 0 0 5.7818 0.2067 3.1918 H 0 0 0 0 0 0 4.7918 -1.0903 3.8555 H 0 0 0 0 0 0 5.7424 -1.3621 2.3917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04501941 > 10_R_12_9_13_11 > -1.42697 > 9.18611e-05 > 1 > 10_R_12_9_13_11 > 10_R_12_9_13_11 > ZINC04501941-5628 $$$$ ZINC04502717 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3710 3.8942 -0.9648 C 0 0 0 0 0 0 2.4417 5.3714 -0.6150 C 0 0 0 0 0 0 1.4291 6.1669 -0.7186 N 0 0 0 0 0 0 0.2338 5.7144 -1.1653 N 0 0 0 0 0 0 -0.8952 6.4369 -1.1856 C 0 0 0 0 0 0 -0.9474 7.6237 -0.8614 O 0 0 0 0 0 0 -2.1448 5.7255 -1.7135 C 0 0 0 0 0 0 -2.6393 4.5109 -0.8898 C 0 0 0 0 0 0 -1.6449 3.5352 -0.8236 O 0 0 0 0 0 0 -1.3628 3.3376 0.5520 C 0 0 0 0 0 0 -2.6103 3.8641 1.2483 C 0 0 0 0 0 0 -2.9881 4.9177 0.3903 O 0 0 0 0 0 0 -3.8745 3.8673 -1.5390 C 0 0 0 0 0 0 3.7277 5.9365 -0.1254 C 0 0 0 0 0 0 3.7984 7.2645 0.3634 C 0 0 0 0 0 0 5.0146 7.8016 0.8234 C 0 0 0 0 0 0 6.1823 7.0194 0.8084 C 0 0 0 0 0 0 6.1412 5.6914 0.3383 C 0 0 0 0 0 0 4.9153 5.1642 -0.1374 C 0 0 0 0 0 0 7.3630 4.9637 0.3372 N 0 0 0 0 0 0 7.5639 3.6367 0.2643 C 0 0 0 0 0 0 6.6746 2.7877 0.2828 O 0 0 0 0 0 0 9.0063 3.2222 0.2671 C 0 0 0 0 0 0 9.3930 2.0299 0.9191 C 0 0 0 0 0 0 10.7409 1.6195 0.9180 C 0 0 0 0 0 0 11.7111 2.3948 0.2547 C 0 0 0 0 0 0 11.3318 3.5742 -0.4131 C 0 0 0 0 0 0 9.9853 3.9852 -0.4119 C 0 0 0 0 0 0 12.5157 4.5188 -1.2368 Cl 0 0 0 0 0 0 3.0467 3.6645 -1.7888 H 0 0 0 0 0 0 2.6703 3.2895 -0.1083 H 0 0 0 0 0 0 1.3855 3.5416 -1.2625 H 0 0 0 0 0 0 0.1921 4.7388 -1.4214 H 0 0 0 0 0 0 -1.9485 5.3985 -2.7344 H 0 0 0 0 0 0 -2.9565 6.4518 -1.7668 H 0 0 0 0 0 0 -1.1554 2.2927 0.7830 H 0 0 0 0 0 0 -0.4933 3.9318 0.8353 H 0 0 0 0 0 0 -3.3938 3.1058 1.2783 H 0 0 0 0 0 0 -2.4196 4.2096 2.2645 H 0 0 0 0 0 0 -4.2018 3.0005 -0.9656 H 0 0 0 0 0 0 -4.6908 4.5890 -1.5802 H 0 0 0 0 0 0 -3.6370 3.5429 -2.5522 H 0 0 0 0 0 0 2.9158 7.8894 0.3897 H 0 0 0 0 0 0 5.0471 8.8176 1.1896 H 0 0 0 0 0 0 7.1053 7.4506 1.1686 H 0 0 0 0 0 0 4.8865 4.1586 -0.5238 H 0 0 0 0 0 0 8.2025 5.5071 0.4532 H 0 0 0 0 0 0 8.6493 1.4269 1.4233 H 0 0 0 0 0 0 11.0290 0.7083 1.4224 H 0 0 0 0 0 0 12.7452 2.0821 0.2501 H 0 0 0 0 0 0 9.7156 4.8820 -0.9502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC04502717 > 13.1907 > 9.51653e-05 > 1 > ZINC04502717-5629 $$$$ ZINC04507006 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4687 -0.4572 0.8755 C 0 0 0 0 0 0 0.2590 0.1719 1.2298 C 0 0 0 0 0 0 0.2685 1.3349 2.0220 C 0 0 0 0 0 0 1.5061 1.8916 2.4377 C 0 0 0 0 0 0 2.7112 1.2531 2.0898 C 0 0 0 0 0 0 2.7041 0.0706 1.3192 C 0 0 0 0 0 0 4.0044 -0.5783 0.9462 C 0 0 0 0 0 0 5.0231 0.0843 0.7679 O 0 0 0 0 0 0 3.9841 -1.9138 0.8909 N 0 0 0 0 0 0 5.1477 -2.7271 0.5828 C 0 0 0 0 0 0 4.7826 -4.2153 0.6224 C 0 0 0 0 0 0 5.9287 -5.0506 0.3059 N 0 0 0 0 0 0 6.0013 -6.3995 0.2375 C 0 0 0 0 0 0 4.8326 -7.1519 0.5074 C 0 0 0 0 0 0 4.8433 -8.5556 0.4484 C 0 0 0 0 0 0 6.0266 -9.2304 0.1162 C 0 0 0 0 0 0 7.1947 -8.5014 -0.1563 C 0 0 0 0 0 0 7.2123 -7.0863 -0.1030 C 0 0 0 0 0 0 8.4928 -6.3978 -0.4126 N 0 3 0 0 0 0 8.6318 -5.2142 -0.1144 O 0 0 0 0 0 0 9.3792 -7.0514 -0.9550 O 0 5 0 0 0 0 6.0461 -10.9525 0.0428 Cl 0 0 0 0 0 0 1.5555 3.0459 3.1852 O 0 0 0 0 0 0 0.3500 3.8019 3.1772 C 0 0 0 0 0 0 -0.8428 2.8649 3.4229 C 0 0 0 0 0 0 -0.9306 1.9169 2.3646 O 0 0 0 0 0 0 1.4372 -1.3390 0.2527 H 0 0 0 0 0 0 -0.6832 -0.2366 0.8953 H 0 0 0 0 0 0 3.6509 1.6798 2.4115 H 0 0 0 0 0 0 3.1163 -2.3746 1.1086 H 0 0 0 0 0 0 5.5251 -2.4509 -0.4039 H 0 0 0 0 0 0 5.9393 -2.5079 1.3024 H 0 0 0 0 0 0 4.4115 -4.4806 1.6139 H 0 0 0 0 0 0 3.9846 -4.4215 -0.0930 H 0 0 0 0 0 0 6.8105 -4.5562 0.1767 H 0 0 0 0 0 0 3.9040 -6.6662 0.7656 H 0 0 0 0 0 0 3.9433 -9.1152 0.6579 H 0 0 0 0 0 0 8.0930 -9.0453 -0.4091 H 0 0 0 0 0 0 0.4045 4.5615 3.9571 H 0 0 0 0 0 0 0.2451 4.3229 2.2244 H 0 0 0 0 0 0 -0.7382 2.3464 4.3771 H 0 0 0 0 0 0 -1.7713 3.4344 3.4645 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04507006 > 13.6084 > 0.000128122 > 1 > ZINC04507006-5630 $$$$ ZINC04507231 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.0240 -1.4234 3.0028 C 0 0 0 0 0 0 -5.4126 -1.2299 2.8732 C 0 0 0 0 0 0 -6.1775 -2.1249 2.1003 C 0 0 0 0 0 0 -5.5597 -3.2128 1.4529 C 0 0 0 0 0 0 -4.1640 -3.4071 1.5747 C 0 0 0 0 0 0 -3.4025 -2.5105 2.3569 C 0 0 0 0 0 0 -3.4966 -4.5252 0.9196 C 0 0 0 0 0 0 -2.6684 -5.3747 1.5479 N 0 0 0 0 0 0 -2.4201 -5.3954 2.5213 H 0 0 0 0 0 0 -2.2719 -6.2114 0.5859 C 0 0 0 0 0 0 -2.7996 -5.9163 -0.6010 N 0 0 0 0 0 0 -3.6008 -4.8107 -0.3831 N 0 0 0 0 0 0 -1.1708 -7.5365 0.9306 S 0 0 0 0 0 0 -0.8778 -8.1068 -0.7811 C 0 0 0 0 0 0 0.0931 -9.2810 -0.9043 C 0 0 0 0 0 0 0.6130 -9.5119 -1.9927 O 0 0 0 0 0 0 0.3156 -9.9921 0.2153 N 0 0 0 0 0 0 1.1453 -11.1257 0.4301 C 0 0 0 0 0 0 1.4318 -11.4704 1.7667 C 0 0 0 0 0 0 2.2349 -12.5881 2.0625 C 0 0 0 0 0 0 2.7629 -13.3923 1.0288 C 0 0 0 0 0 0 2.4649 -13.0515 -0.3093 C 0 0 0 0 0 0 1.6640 -11.9330 -0.6091 C 0 0 0 0 0 0 3.5348 -14.4668 1.3204 N 0 0 0 0 0 0 3.5900 -15.6712 0.4894 C 0 0 0 0 0 0 4.9628 -15.8082 -0.1888 C 0 0 0 0 0 0 6.0861 -15.8050 0.8594 C 0 0 0 0 0 0 5.9653 -14.5649 1.7592 C 0 0 0 0 0 0 4.5569 -14.4523 2.3694 C 0 0 0 0 0 0 -6.3238 -4.0740 0.7403 F 0 0 0 0 0 0 -3.4356 -0.7343 3.5926 H 0 0 0 0 0 0 -5.8925 -0.3958 3.3651 H 0 0 0 0 0 0 -7.2438 -1.9838 2.0015 H 0 0 0 0 0 0 -2.3347 -2.6460 2.4482 H 0 0 0 0 0 0 -1.8257 -8.4020 -1.2323 H 0 0 0 0 0 0 -0.4898 -7.2759 -1.3719 H 0 0 0 0 0 0 -0.1465 -9.6145 1.0292 H 0 0 0 0 0 0 1.0400 -10.8805 2.5818 H 0 0 0 0 0 0 2.4246 -12.8334 3.0961 H 0 0 0 0 0 0 2.8608 -13.6337 -1.1270 H 0 0 0 0 0 0 1.4614 -11.7200 -1.6474 H 0 0 0 0 0 0 3.4072 -16.5385 1.1256 H 0 0 0 0 0 0 2.7923 -15.6797 -0.2540 H 0 0 0 0 0 0 5.1087 -14.9848 -0.8894 H 0 0 0 0 0 0 4.9999 -16.7261 -0.7761 H 0 0 0 0 0 0 7.0607 -15.8262 0.3713 H 0 0 0 0 0 0 6.0194 -16.7066 1.4692 H 0 0 0 0 0 0 6.1773 -13.6681 1.1752 H 0 0 0 0 0 0 6.7137 -14.6016 2.5513 H 0 0 0 0 0 0 4.5058 -13.5421 2.9667 H 0 0 0 0 0 0 4.3754 -15.2827 3.0532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04507231 > -7.56248 > 0.000160779 > 1 > ZINC04507231-5631 $$$$ ZINC04507755 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8365 4.8792 -1.7285 C 0 0 0 0 0 0 -1.5887 4.5664 -0.2476 C 0 0 0 0 0 0 -0.7140 3.4123 -0.0783 N 0 0 0 0 0 0 0.6693 3.4659 -0.0494 C 0 0 0 0 0 0 1.5534 4.5562 -0.1688 C 0 0 0 0 0 0 2.9405 4.3469 -0.0981 C 0 0 0 0 0 0 3.4339 3.0456 0.0933 C 0 0 0 0 0 0 2.5472 1.9571 0.2093 C 0 0 0 0 0 0 1.1373 2.1291 0.1366 C 0 0 0 0 0 0 -0.0187 1.2628 0.2069 C 0 0 0 0 0 0 -1.1175 2.0865 0.0764 C 0 0 0 0 0 0 -2.5401 1.7578 0.0671 C 0 0 0 0 0 0 -3.2838 1.7745 1.2654 C 0 0 0 0 0 0 -4.6574 1.4621 1.2568 C 0 0 0 0 0 0 -5.2956 1.1287 0.0468 C 0 0 0 0 0 0 -4.5582 1.1057 -1.1526 C 0 0 0 0 0 0 -3.1847 1.4181 -1.1404 C 0 0 0 0 0 0 -0.1115 -0.1882 0.3930 C 0 0 0 0 0 0 -1.1443 -0.8068 0.6494 O 0 0 0 0 0 0 1.2018 -0.9597 0.2542 C 0 0 0 0 0 0 0.9930 -2.7680 0.1488 S 0 0 0 0 0 0 2.6909 -3.2195 0.0679 C 0 0 0 0 0 0 3.7101 -2.3488 0.0550 N 0 0 0 0 0 0 4.9427 -2.9826 -0.0125 N 0 0 0 0 0 0 4.8142 -4.3091 -0.0511 C 0 0 0 0 0 0 3.1666 -4.9113 -0.0089 S 0 0 0 0 0 0 5.8941 -5.1660 -0.1202 N 0 0 0 0 0 0 -0.9024 5.0881 -2.2508 H 0 0 0 0 0 0 -2.3222 4.0434 -2.2323 H 0 0 0 0 0 0 -2.4818 5.7509 -1.8380 H 0 0 0 0 0 0 -2.5341 4.3912 0.2662 H 0 0 0 0 0 0 -1.1363 5.4255 0.2484 H 0 0 0 0 0 0 1.1663 5.5527 -0.3159 H 0 0 0 0 0 0 3.6237 5.1803 -0.1887 H 0 0 0 0 0 0 4.5014 2.8798 0.1510 H 0 0 0 0 0 0 2.9826 0.9818 0.3564 H 0 0 0 0 0 0 -2.7947 2.0242 2.1954 H 0 0 0 0 0 0 -5.2188 1.4731 2.1796 H 0 0 0 0 0 0 -6.3481 0.8846 0.0397 H 0 0 0 0 0 0 -5.0440 0.8440 -2.0812 H 0 0 0 0 0 0 -2.6202 1.3963 -2.0609 H 0 0 0 0 0 0 1.7208 -0.6178 -0.6411 H 0 0 0 0 0 0 1.8241 -0.7329 1.1192 H 0 0 0 0 0 0 6.8102 -4.7792 -0.2908 H 0 0 0 0 0 0 5.7632 -6.1435 -0.3301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04507755 > 7.00904 > 0.000180272 > 1 > ZINC04507755-5632 $$$$ ZINC04509317 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.4634 -0.6967 -2.9961 C 0 0 0 0 0 0 0.4032 -0.3700 -1.4941 C 0 0 1 0 0 0 1.2960 -0.7971 -1.0320 H 0 0 0 0 0 0 0.3884 1.1490 -1.2191 C 0 0 0 0 0 0 0.0472 1.9248 -2.1106 O 0 0 0 0 0 0 0.7337 1.5145 0.0272 N 0 0 0 0 0 0 0.8804 2.8066 0.5775 C 0 0 0 0 0 0 0.8542 2.8665 1.9865 C 0 0 0 0 0 0 1.0091 4.1090 2.6294 C 0 0 0 0 0 0 1.1965 5.2591 1.8468 C 0 0 0 0 0 0 1.2227 5.1102 0.4498 C 0 0 0 0 0 0 1.0788 3.9179 -0.1629 N 0 0 0 0 0 0 1.3921 6.8070 2.5830 Cl 0 0 0 0 0 0 -0.7711 -0.9897 -0.9647 O 0 0 0 0 0 0 -0.9043 -1.2536 0.3532 C 0 0 0 0 0 0 -0.0391 -0.9804 1.1891 O 0 0 0 0 0 0 -2.2045 -1.8971 0.6934 C 0 0 0 0 0 0 -3.1816 -2.1716 -0.2859 C 0 0 0 0 0 0 -4.3973 -2.7778 0.0753 C 0 0 0 0 0 0 -4.6749 -3.1285 1.4173 C 0 0 0 0 0 0 -3.6945 -2.8551 2.4236 C 0 0 0 0 0 0 -2.4772 -2.2427 2.0343 C 0 0 0 0 0 0 -3.8850 -3.1698 3.8646 N 0 3 0 0 0 0 -3.1590 -2.6019 4.6764 O 0 0 0 0 0 0 -4.7402 -3.9857 4.1999 O 0 5 0 0 0 0 -5.8660 -3.7048 1.7005 N 0 0 0 0 0 0 -6.9609 -4.0127 0.7917 C 0 0 0 0 0 0 1.3297 -0.2289 -3.4654 H 0 0 0 0 0 0 0.5349 -1.7713 -3.1619 H 0 0 0 0 0 0 -0.4262 -0.3374 -3.5155 H 0 0 0 0 0 0 0.8458 0.7457 0.6739 H 0 0 0 0 0 0 0.7062 1.9778 2.5828 H 0 0 0 0 0 0 0.9847 4.1782 3.7069 H 0 0 0 0 0 0 1.3688 5.9659 -0.1928 H 0 0 0 0 0 0 -3.0163 -1.9206 -1.3243 H 0 0 0 0 0 0 -5.1176 -2.9684 -0.7062 H 0 0 0 0 0 0 -1.7313 -2.0350 2.7888 H 0 0 0 0 0 0 -5.9895 -4.0191 2.6611 H 0 0 0 0 0 0 -6.6423 -4.7181 0.0230 H 0 0 0 0 0 0 -7.7902 -4.4626 1.3389 H 0 0 0 0 0 0 -7.3295 -3.1083 0.3056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04509317 > 2_S_14_4_1_3 > -4.92684 > 0.000120533 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04509317-5633 $$$$ ZINC04511418 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.1669 -3.4954 -2.1252 C 0 0 0 0 0 0 6.3503 -3.3942 -1.1729 C 0 0 0 0 0 0 7.1565 -4.5389 -0.9886 C 0 0 0 0 0 0 8.2611 -4.5073 -0.1187 C 0 0 0 0 0 0 8.5748 -3.3250 0.5729 C 0 0 0 0 0 0 7.7791 -2.1779 0.3965 C 0 0 0 0 0 0 6.6571 -2.1964 -0.4670 C 0 0 0 0 0 0 5.8406 -0.9405 -0.6263 C 0 0 0 0 0 0 5.4859 -0.5476 -1.7355 O 0 0 0 0 0 0 5.5092 -0.3699 0.5412 N 0 0 0 0 0 0 4.7857 0.8212 0.7775 C 0 0 0 0 0 0 4.5029 1.7261 -0.1685 N 0 0 0 0 0 0 3.7997 2.8071 0.3379 N 0 0 0 0 0 0 3.5570 2.6857 1.6500 C 0 0 0 0 0 0 4.2235 1.2334 2.3895 S 0 0 0 0 0 0 2.7669 3.6997 2.4133 C 0 0 0 0 0 0 1.2804 3.3491 2.3070 C 0 0 0 0 0 0 0.6039 3.2799 3.3321 O 0 0 0 0 0 0 0.7831 3.1466 1.0749 N 0 0 0 0 0 0 -0.5010 2.8092 0.8149 N 0 0 0 0 0 0 -0.7992 2.5664 -0.4110 C 0 0 0 0 0 0 -2.1239 2.1954 -0.8441 C 0 0 0 0 0 0 -2.5364 1.9119 -2.1217 C 0 0 0 0 0 0 -3.9214 1.5784 -2.2023 C 0 0 0 0 0 0 -4.5477 1.6118 -0.9837 C 0 0 0 0 0 0 -3.4460 2.0547 0.2925 S 0 0 0 0 0 0 5.3489 -2.8984 -3.0197 H 0 0 0 0 0 0 4.9934 -4.5240 -2.4418 H 0 0 0 0 0 0 4.2518 -3.1374 -1.6529 H 0 0 0 0 0 0 6.9327 -5.4534 -1.5193 H 0 0 0 0 0 0 8.8723 -5.3889 0.0103 H 0 0 0 0 0 0 9.4317 -3.2963 1.2307 H 0 0 0 0 0 0 8.0525 -1.2720 0.9187 H 0 0 0 0 0 0 5.7972 -0.8825 1.3568 H 0 0 0 0 0 0 2.9454 4.6961 2.0090 H 0 0 0 0 0 0 3.0798 3.7000 3.4575 H 0 0 0 0 0 0 1.4042 3.1909 0.2765 H 0 0 0 0 0 0 -0.0407 2.6313 -1.1932 H 0 0 0 0 0 0 -1.8997 1.9311 -2.9945 H 0 0 0 0 0 0 -4.4013 1.3294 -3.1382 H 0 0 0 0 0 0 -5.5829 1.4056 -0.7515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04511418 > 4.6076 > 0.000106927 > 1 > ZINC04511418-5634 $$$$ ZINC04511562 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.7788 -1.0040 -3.8593 C 0 0 0 0 0 0 -3.6928 0.3482 -3.1819 C 0 0 0 0 0 0 -4.7065 0.7556 -2.2881 C 0 0 0 0 0 0 -4.6305 2.0155 -1.6614 C 0 0 0 0 0 0 -3.5397 2.8647 -1.9332 C 0 0 0 0 0 0 -2.5271 2.4664 -2.8292 C 0 0 0 0 0 0 -2.6050 1.2055 -3.4535 C 0 0 0 0 0 0 -3.4297 4.4538 -1.1065 S 0 0 0 0 0 0 -4.7894 4.9552 -0.8547 O 0 0 0 0 0 0 -2.4198 5.2897 -1.7762 O 0 0 0 0 0 0 -2.7951 3.9644 0.3848 O 0 0 0 0 0 0 -1.5962 3.3039 0.3811 C 0 0 0 0 0 0 -1.5647 1.9085 0.5778 C 0 0 0 0 0 0 -0.3364 1.2192 0.5765 C 0 0 0 0 0 0 0.8766 1.9172 0.3898 C 0 0 0 0 0 0 0.8409 3.3199 0.2111 C 0 0 0 0 0 0 -0.3873 4.0090 0.2131 C 0 0 0 0 0 0 2.1431 1.1679 0.3881 C 0 0 0 0 0 0 3.2789 1.7391 0.1978 N 0 0 0 0 0 0 4.3798 0.9375 0.2187 N 0 0 0 0 0 0 5.6585 1.3435 0.0331 C 0 0 0 0 0 0 6.9144 0.2586 0.0816 S 0 0 0 0 0 0 5.7489 2.6791 -0.1817 N 0 0 0 0 0 0 6.9922 3.4089 -0.3936 C 0 0 0 0 0 0 6.7024 4.8607 -0.7040 C 0 0 0 0 0 0 7.1311 5.8904 0.0407 C 0 0 0 0 0 0 -4.3221 -0.9189 -4.8008 H 0 0 0 0 0 0 -2.7847 -1.3988 -4.0716 H 0 0 0 0 0 0 -4.2982 -1.7253 -3.2276 H 0 0 0 0 0 0 -5.5463 0.1066 -2.0828 H 0 0 0 0 0 0 -5.4015 2.3390 -0.9761 H 0 0 0 0 0 0 -1.6960 3.1286 -3.0279 H 0 0 0 0 0 0 -1.8288 0.9019 -4.1419 H 0 0 0 0 0 0 -2.4857 1.3618 0.7221 H 0 0 0 0 0 0 -0.3352 0.1481 0.7201 H 0 0 0 0 0 0 1.7546 3.8798 0.0715 H 0 0 0 0 0 0 -0.4004 5.0813 0.0736 H 0 0 0 0 0 0 2.0934 0.0902 0.5548 H 0 0 0 0 0 0 4.2245 -0.0467 0.3875 H 0 0 0 0 0 0 4.8808 3.1939 -0.1616 H 0 0 0 0 0 0 7.6217 3.3299 0.4944 H 0 0 0 0 0 0 7.5449 2.9724 -1.2272 H 0 0 0 0 0 0 6.1169 5.0556 -1.5917 H 0 0 0 0 0 0 7.7211 5.7309 0.9319 H 0 0 0 0 0 0 6.8980 6.9098 -0.2306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04511562 > 15.405 > 0.000136479 > 1 > ZINC04511562-5635 $$$$ ZINC04512621 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.9681 -2.3206 0.6410 C 0 0 0 0 0 0 5.6364 -2.3362 1.1281 O 0 0 0 0 0 0 4.9536 -3.5405 0.8072 C 0 0 0 0 0 0 3.5434 -3.4651 1.3986 C 0 0 0 0 0 0 2.9397 -2.1968 1.0237 N 0 0 0 0 0 0 1.6278 -1.9550 0.9423 C 0 0 0 0 0 0 0.7882 -2.8292 1.1424 O 0 0 0 0 0 0 1.2560 -0.5761 0.5402 C 0 0 0 0 0 0 2.0150 0.5277 0.8163 C 0 0 0 0 0 0 1.2263 1.6071 0.3226 C 0 0 0 0 0 0 0.0820 1.1780 -0.1991 N 0 0 0 0 0 0 0.0820 -0.1702 -0.0730 N 0 0 0 0 0 0 -1.0301 -0.9111 -0.5434 C 0 0 0 0 0 0 -0.8503 -2.0636 -1.3398 C 0 0 0 0 0 0 -1.9675 -2.7809 -1.8117 C 0 0 0 0 0 0 -3.2692 -2.3448 -1.4992 C 0 0 0 0 0 0 -3.4549 -1.1889 -0.7173 C 0 0 0 0 0 0 -2.3383 -0.4719 -0.2438 C 0 0 0 0 0 0 -4.6352 -3.2230 -2.0793 Cl 0 0 0 0 0 0 1.5329 3.0469 0.3450 C 0 0 0 0 0 0 2.7032 3.5174 0.9808 C 0 0 0 0 0 0 3.0058 4.8939 1.0047 C 0 0 0 0 0 0 2.1451 5.8336 0.3925 C 0 0 0 0 0 0 0.9743 5.3634 -0.2441 C 0 0 0 0 0 0 0.6725 3.9870 -0.2674 C 0 0 0 0 0 0 2.4634 7.2764 0.4175 N 0 3 0 0 0 0 1.6838 8.0521 -0.1263 O 0 0 0 0 0 0 3.4943 7.6317 0.9806 O 0 5 0 0 0 0 7.5567 -3.1314 1.0724 H 0 0 0 0 0 0 6.9931 -2.4102 -0.4460 H 0 0 0 0 0 0 7.4467 -1.3791 0.9109 H 0 0 0 0 0 0 5.4831 -4.4061 1.2087 H 0 0 0 0 0 0 4.9000 -3.6605 -0.2764 H 0 0 0 0 0 0 3.5858 -3.5233 2.4869 H 0 0 0 0 0 0 2.9437 -4.3097 1.0534 H 0 0 0 0 0 0 3.5843 -1.4449 0.8289 H 0 0 0 0 0 0 2.9720 0.5636 1.3120 H 0 0 0 0 0 0 0.1434 -2.4036 -1.5889 H 0 0 0 0 0 0 -1.8275 -3.6662 -2.4139 H 0 0 0 0 0 0 -4.4536 -0.8518 -0.4826 H 0 0 0 0 0 0 -2.4817 0.4181 0.3517 H 0 0 0 0 0 0 3.3800 2.8262 1.4597 H 0 0 0 0 0 0 3.9064 5.2302 1.4984 H 0 0 0 0 0 0 0.2995 6.0607 -0.7196 H 0 0 0 0 0 0 -0.2293 3.6535 -0.7617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04512621 > 6.57525 > 8.69993e-05 > 1 > ZINC04512621-5636 $$$$ ZINC04512943 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.7496 0.7025 -1.5986 C 0 0 0 0 0 0 -0.5890 1.7022 -1.4000 C 0 0 0 0 0 0 -1.1411 3.1347 -1.2307 C 0 0 0 0 0 0 0.2328 1.3074 -0.1493 C 0 0 0 0 0 0 -0.5618 1.3159 1.0703 N 0 0 0 0 0 0 -0.1685 1.0326 2.3257 C 0 0 0 0 0 0 1.1650 0.6735 2.6159 C 0 0 0 0 0 0 1.5488 0.3819 3.9394 C 0 0 0 0 0 0 0.6088 0.4438 4.9940 C 0 0 0 0 0 0 -0.7248 0.8042 4.6966 C 0 0 0 0 0 0 -1.1127 1.0963 3.3762 C 0 0 0 0 0 0 -2.7561 1.5325 3.0566 Cl 0 0 0 0 0 0 1.0108 0.1378 6.3812 N 0 3 0 0 0 0 2.1794 -0.1713 6.5892 O 0 0 0 0 0 0 0.1569 0.2068 7.2588 O 0 5 0 0 0 0 0.3627 1.6435 -2.6181 C 0 0 0 0 0 0 -0.3212 2.0081 -3.8615 N 0 0 2 0 0 0 0.4497 1.6307 -5.3407 S 0 0 0 0 0 0 -0.3454 2.2663 -6.3988 O 0 0 0 0 0 0 1.8754 1.9437 -5.1674 O 0 0 0 0 0 0 0.2560 -0.1470 -5.4503 C 0 0 0 0 0 0 1.3695 -0.9585 -5.7429 C 0 0 0 0 0 0 1.2156 -2.3588 -5.7979 C 0 0 0 0 0 0 -0.0467 -2.9388 -5.5549 C 0 0 0 0 0 0 -1.1570 -2.1225 -5.2559 C 0 0 0 0 0 0 -1.0055 -0.7221 -5.2013 C 0 0 0 0 0 0 -2.4389 0.7020 -0.7545 H 0 0 0 0 0 0 -2.3379 0.9387 -2.4855 H 0 0 0 0 0 0 -1.3770 -0.3154 -1.7166 H 0 0 0 0 0 0 -0.3339 3.8561 -1.1001 H 0 0 0 0 0 0 -1.7287 3.4484 -2.0935 H 0 0 0 0 0 0 -1.7944 3.2191 -0.3624 H 0 0 0 0 0 0 0.6578 0.3109 -0.2830 H 0 0 0 0 0 0 1.0734 1.9927 -0.0257 H 0 0 0 0 0 0 -1.5388 1.5621 0.9628 H 0 0 0 0 0 0 1.9064 0.6174 1.8329 H 0 0 0 0 0 0 2.5743 0.1086 4.1443 H 0 0 0 0 0 0 -1.4610 0.8584 5.4850 H 0 0 0 0 0 0 1.2153 2.3115 -2.4809 H 0 0 0 0 0 0 0.7767 0.6389 -2.7218 H 0 0 0 0 0 0 -0.5944 2.9886 -3.8762 H 0 0 0 0 0 0 2.3318 -0.5011 -5.9231 H 0 0 0 0 0 0 2.0651 -2.9867 -6.0259 H 0 0 0 0 0 0 -0.1636 -4.0126 -5.5983 H 0 0 0 0 0 0 -2.1233 -2.5689 -5.0693 H 0 0 0 0 0 0 -1.8444 -0.0814 -4.9711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04512943 > -11.8825 > 8.4043e-05 > 1 > 17_R_18_16_41 > 17_R_18_16_41 > ZINC04512943-5637 $$$$ ZINC04513234 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.4489 10.3117 1.7816 C 0 0 0 0 0 0 4.4669 8.8770 1.2076 C 0 0 1 0 0 0 3.1218 8.1542 1.3599 C 0 0 0 0 0 0 2.5204 7.9840 2.4196 O 0 0 0 0 0 0 2.6817 7.7965 0.1526 N 0 0 0 0 0 0 3.4436 8.3175 -0.8119 C 0 0 0 0 0 0 3.2430 8.2524 -2.0209 O 0 0 0 0 0 0 4.4473 8.9865 -0.2448 N 0 0 0 0 0 0 1.4037 7.1243 -0.0878 C 0 0 0 0 0 0 1.5899 5.6047 -0.1301 C 0 0 0 0 0 0 2.7214 5.1246 -0.1965 O 0 0 0 0 0 0 0.4570 4.8824 -0.1113 N 0 0 0 0 0 0 0.2901 3.4694 -0.1307 C 0 0 0 0 0 0 1.3044 2.5535 0.2402 C 0 0 0 0 0 0 1.0548 1.1679 0.2136 C 0 0 0 0 0 0 -0.2074 0.6804 -0.1744 C 0 0 0 0 0 0 -1.2276 1.5849 -0.5338 C 0 0 0 0 0 0 -0.9763 2.9707 -0.5058 C 0 0 0 0 0 0 -2.8341 1.0255 -1.0205 S 0 0 0 0 0 0 -2.8252 -0.7881 -1.0564 C 0 0 0 0 0 0 5.6310 7.9932 1.7318 C 0 0 0 0 0 0 6.5401 7.4131 0.8041 C 0 0 0 0 0 0 7.6058 6.5967 1.2242 C 0 0 0 0 0 0 7.7951 6.3376 2.5897 C 0 0 0 0 0 0 6.9137 6.8992 3.5273 C 0 0 0 0 0 0 5.8422 7.7179 3.1179 C 0 0 0 0 0 0 4.8474 8.3456 4.3838 Cl 0 0 0 0 0 0 3.6679 10.9144 1.3160 H 0 0 0 0 0 0 4.2502 10.3428 2.8499 H 0 0 0 0 0 0 5.4001 10.8152 1.6096 H 0 0 0 0 0 0 5.1505 9.4709 -0.7771 H 0 0 0 0 0 0 0.9683 7.4520 -1.0331 H 0 0 0 0 0 0 0.6849 7.3822 0.6918 H 0 0 0 0 0 0 -0.3950 5.4191 -0.1258 H 0 0 0 0 0 0 2.2806 2.8899 0.5572 H 0 0 0 0 0 0 1.8366 0.4781 0.4959 H 0 0 0 0 0 0 -0.3738 -0.3850 -0.1850 H 0 0 0 0 0 0 -1.7708 3.6470 -0.7845 H 0 0 0 0 0 0 -2.0726 -1.1549 -1.7547 H 0 0 0 0 0 0 -2.6179 -1.1918 -0.0653 H 0 0 0 0 0 0 -3.7987 -1.1581 -1.3781 H 0 0 0 0 0 0 6.4403 7.5673 -0.2593 H 0 0 0 0 0 0 8.2759 6.1641 0.4946 H 0 0 0 0 0 0 8.6100 5.7088 2.9179 H 0 0 0 0 0 0 7.0574 6.6997 4.5792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC04513234 > 2_R_8_3_21_1 > -26.4159 > 0.000109284 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC04513234-5638 $$$$ ZINC04514411 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4284 4.0495 -2.3391 C 0 0 0 0 0 0 -1.3445 4.7632 -0.9743 C 0 0 0 0 0 0 -0.6529 3.9719 0.1698 C 0 0 2 0 0 0 0.8283 3.6956 -0.1152 C 0 0 0 0 0 0 1.6942 4.5633 -0.2438 O 0 0 0 0 0 0 1.0126 2.3773 -0.1903 N 0 0 0 0 0 0 -0.1206 1.7128 0.0561 C 0 0 0 0 0 0 -0.2494 0.4952 0.1403 O 0 0 0 0 0 0 -1.1117 2.5933 0.1997 N 0 0 0 0 0 0 2.3175 1.7398 -0.3672 C 0 0 0 0 0 0 2.6012 1.4791 -1.8504 C 0 0 0 0 0 0 1.7493 1.7481 -2.6979 O 0 0 0 0 0 0 3.8142 0.9703 -2.1242 N 0 0 0 0 0 0 4.3767 0.6119 -3.3797 C 0 0 0 0 0 0 3.6083 0.3373 -4.5358 C 0 0 0 0 0 0 4.2384 -0.0325 -5.7403 C 0 0 0 0 0 0 5.6471 -0.1438 -5.8138 C 0 0 0 0 0 0 6.4087 0.1194 -4.6537 C 0 0 0 0 0 0 5.7800 0.4892 -3.4488 C 0 0 0 0 0 0 6.3451 -0.5317 -7.0745 C 0 0 0 0 0 0 7.5689 -0.6430 -7.1671 O 0 0 0 0 0 0 5.5017 -0.7484 -8.0997 O 0 0 0 0 0 0 6.0266 -1.1222 -9.3612 C 0 0 0 0 0 0 -0.8073 4.6859 1.5270 C 0 0 0 0 0 0 -0.3461 6.0159 1.6813 C 0 0 0 0 0 0 -0.4859 6.6926 2.9086 C 0 0 0 0 0 0 -1.0938 6.0510 4.0014 C 0 0 0 0 0 0 -1.5610 4.7321 3.8650 C 0 0 0 0 0 0 -1.4213 4.0533 2.6382 C 0 0 0 0 0 0 -1.2291 6.7001 5.1811 F 0 0 0 0 0 0 -2.0144 3.1319 -2.2844 H 0 0 0 0 0 0 -1.9038 4.6927 -3.0799 H 0 0 0 0 0 0 -0.4398 3.7912 -2.7222 H 0 0 0 0 0 0 -2.3581 5.0174 -0.6623 H 0 0 0 0 0 0 -0.8339 5.7166 -1.1169 H 0 0 0 0 0 0 -2.0673 2.3267 0.3648 H 0 0 0 0 0 0 3.1067 2.3695 0.0466 H 0 0 0 0 0 0 2.3555 0.7933 0.1745 H 0 0 0 0 0 0 4.4292 0.8748 -1.3331 H 0 0 0 0 0 0 2.5302 0.3961 -4.5229 H 0 0 0 0 0 0 3.6213 -0.2311 -6.6046 H 0 0 0 0 0 0 7.4865 0.0384 -4.6850 H 0 0 0 0 0 0 6.3925 0.6847 -2.5808 H 0 0 0 0 0 0 5.2154 -1.2576 -10.0762 H 0 0 0 0 0 0 6.6965 -0.3524 -9.7466 H 0 0 0 0 0 0 6.5789 -2.0602 -9.2897 H 0 0 0 0 0 0 0.1326 6.5264 0.8573 H 0 0 0 0 0 0 -0.1251 7.7049 3.0159 H 0 0 0 0 0 0 -2.0278 4.2436 4.7075 H 0 0 0 0 0 0 -1.7940 3.0420 2.5758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04514411 > 3_S_9_4_24_2 > -28.1909 > 0.000107701 > 1 > 3_S_9_4_24_2 > 3_S_9_4_24_2 > ZINC04514411-5639 $$$$ ZINC04514647 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.2733 0.5238 0.1378 C 0 0 0 0 0 0 -6.5077 1.7115 -0.0030 O 0 0 0 0 0 0 -6.6308 2.4388 -1.1697 C 0 0 0 0 0 0 -7.4615 2.0463 -2.2505 C 0 0 0 0 0 0 -7.5327 2.8248 -3.4210 C 0 0 0 0 0 0 -6.7734 4.0022 -3.5305 C 0 0 0 0 0 0 -5.9460 4.4008 -2.4658 C 0 0 0 0 0 0 -5.8759 3.6324 -1.2813 C 0 0 0 0 0 0 -4.9671 4.0659 -0.1306 C 0 0 1 0 0 0 -5.4690 3.7936 0.7981 H 0 0 0 0 0 0 -3.6433 3.2998 -0.1496 C 0 0 0 0 0 0 -2.4347 3.9079 -0.0068 C 0 0 0 0 0 0 -2.3548 5.3012 0.2054 N 0 0 0 0 0 0 -3.4414 5.9959 0.1834 C 0 0 0 0 0 0 -4.7037 5.5024 -0.0380 N 0 0 0 0 0 0 -5.6668 6.4126 0.1281 N 0 0 0 0 0 0 -5.0436 7.5189 0.3741 C 0 0 0 0 0 0 -3.6814 7.3133 0.4085 N 0 0 0 0 0 0 -5.5767 8.7773 0.6044 N 0 0 0 0 0 0 -7.2053 9.3021 0.3749 S 0 0 0 0 0 0 -7.3284 10.4841 1.2371 O 0 0 0 0 0 0 -7.4037 9.4076 -1.0758 O 0 0 0 0 0 0 -8.2658 7.9799 1.0463 C 0 0 0 0 0 0 -1.1695 3.1431 0.0341 C 0 0 0 0 0 0 -1.1332 1.8179 0.5264 C 0 0 0 0 0 0 0.0787 1.0988 0.5414 C 0 0 0 0 0 0 1.2600 1.6953 0.0618 C 0 0 0 0 0 0 1.2308 3.0123 -0.4332 C 0 0 0 0 0 0 0.0204 3.7332 -0.4481 C 0 0 0 0 0 0 2.7415 0.8126 0.0811 Cl 0 0 0 0 0 0 -7.0077 -0.2140 -0.6206 H 0 0 0 0 0 0 -7.0718 0.0801 1.1127 H 0 0 0 0 0 0 -8.3431 0.7301 0.0850 H 0 0 0 0 0 0 -8.0561 1.1471 -2.2106 H 0 0 0 0 0 0 -8.1690 2.5162 -4.2375 H 0 0 0 0 0 0 -6.8239 4.6012 -4.4283 H 0 0 0 0 0 0 -5.3653 5.3072 -2.5590 H 0 0 0 0 0 0 -3.7211 2.2320 -0.2848 H 0 0 0 0 0 0 -2.9472 7.9722 0.6048 H 0 0 0 0 0 0 -4.9989 9.5802 0.7815 H 0 0 0 0 0 0 -7.9555 7.7482 2.0617 H 0 0 0 0 0 0 -9.2961 8.3271 1.0352 H 0 0 0 0 0 0 -8.1755 7.0979 0.4144 H 0 0 0 0 0 0 -2.0257 1.3469 0.9096 H 0 0 0 0 0 0 0.1044 0.0889 0.9231 H 0 0 0 0 0 0 2.1369 3.4691 -0.8026 H 0 0 0 0 0 0 0.0053 4.7420 -0.8344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04514647 > 9_R_15_8_11_10 > -23.0459 > 8.90574e-05 > 1 > 9_R_15_8_11_10 > 9_R_15_8_11_10 > ZINC04514647-5640 $$$$ ZINC04515546 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.1599 6.1485 -5.7934 C 0 0 0 0 0 0 -2.7134 5.7163 -7.0524 C 0 0 0 0 0 0 -1.3661 5.3599 -7.2348 C 0 0 0 0 0 0 -0.4422 5.4304 -6.1663 C 0 0 0 0 0 0 -0.9012 5.8349 -4.8759 C 0 0 0 0 0 0 -2.2587 6.2074 -4.7153 C 0 0 0 0 0 0 0.0214 5.9147 -3.6844 C 0 0 0 0 0 0 1.2129 6.2107 -3.8035 O 0 0 0 0 0 0 -0.5078 5.5679 -2.5055 N 0 0 0 0 0 0 0.2833 5.5145 -1.3617 N 0 0 0 0 0 0 0.0756 4.5720 -0.3646 C 0 0 0 0 0 0 -0.7662 3.5240 -0.4952 C 0 0 0 0 0 0 -0.2061 2.4674 -1.4487 C 0 0 0 0 0 0 1.1448 1.9671 -0.8559 C 0 0 2 0 0 0 1.6112 1.2579 -1.5408 H 0 0 0 0 0 0 0.8740 1.2795 0.5021 C 0 0 0 0 0 0 0.1878 2.2884 1.4523 C 0 0 2 0 0 0 -0.0347 1.8071 2.4054 H 0 0 0 0 0 0 -1.1153 2.7876 0.7945 C 0 0 0 0 0 0 1.1119 3.5075 1.6784 C 0 0 0 0 0 0 1.3888 4.1948 0.3197 C 0 0 1 0 0 0 2.0973 3.1725 -0.6113 C 0 0 0 0 0 0 0.8481 5.0955 -6.3808 N 0 0 0 0 0 0 1.8152 5.3678 -7.7784 S 0 0 0 0 0 0 3.2035 5.2530 -7.3103 O 0 0 0 0 0 0 1.2812 4.5018 -8.8398 O 0 0 0 0 0 0 1.5488 7.0671 -8.2391 C 0 0 0 0 0 0 2.1215 8.1637 -7.6510 C 0 0 0 0 0 0 1.6955 9.3933 -8.2384 C 0 0 0 0 0 0 0.8031 9.2113 -9.2646 C 0 0 0 0 0 0 0.4677 7.5181 -9.5310 S 0 0 0 0 0 0 -4.1935 6.4337 -5.6556 H 0 0 0 0 0 0 -3.4014 5.6607 -7.8837 H 0 0 0 0 0 0 -1.0554 5.0280 -8.2146 H 0 0 0 0 0 0 -2.6242 6.5542 -3.7595 H 0 0 0 0 0 0 -1.4595 5.2486 -2.4022 H 0 0 0 0 0 0 1.2264 5.8638 -1.4975 H 0 0 0 0 0 0 -0.0453 2.8921 -2.4396 H 0 0 0 0 0 0 -0.9136 1.6472 -1.5760 H 0 0 0 0 0 0 0.2401 0.4031 0.3609 H 0 0 0 0 0 0 1.8053 0.9171 0.9394 H 0 0 0 0 0 0 -1.8028 1.9646 0.5953 H 0 0 0 0 0 0 -1.6365 3.4739 1.4632 H 0 0 0 0 0 0 2.0465 3.1968 2.1470 H 0 0 0 0 0 0 0.6425 4.2133 2.3650 H 0 0 0 0 0 0 2.0155 5.0754 0.4686 H 0 0 0 0 0 0 3.0359 2.8366 -0.1688 H 0 0 0 0 0 0 2.3591 3.6381 -1.5627 H 0 0 0 0 0 0 1.4275 5.1863 -5.5553 H 0 0 0 0 0 0 2.8221 8.1121 -6.8300 H 0 0 0 0 0 0 2.0550 10.3519 -7.8916 H 0 0 0 0 0 0 0.3245 9.9594 -9.8810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC04515546 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 76.5828 > 0.000161945 > 1 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_46 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_46 > ZINC04515546-5641 $$$$ ZINC04516292 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.4949 2.2320 0.4127 C 0 0 0 0 0 0 -0.6531 1.7215 -0.7657 C 0 0 0 0 0 0 0.4727 0.9058 -0.3238 N 0 0 0 0 0 0 1.7185 1.2717 0.0698 C 0 0 0 0 0 0 2.4848 0.2209 0.3873 N 0 0 0 0 0 0 1.7056 -0.8951 0.2092 N 0 0 0 0 0 0 0.5267 -0.4357 -0.2022 C 0 0 0 0 0 0 -0.8449 -1.4815 -0.5608 S 0 0 0 0 0 0 -0.8862 -2.4344 1.0016 C 0 0 1 0 0 0 0.1365 -2.7161 1.2543 H 0 0 0 0 0 0 -1.4442 -1.5702 2.1480 C 0 0 0 0 0 0 -1.6419 -3.7685 0.8828 C 0 0 0 0 0 0 -1.9481 -4.3870 1.8997 O 0 0 0 0 0 0 -1.9070 -4.2017 -0.3620 N 0 0 0 0 0 0 -2.5679 -5.3867 -0.7825 C 0 0 0 0 0 0 -2.3061 -5.8467 -2.0885 C 0 0 0 0 0 0 -2.9401 -7.0057 -2.5718 C 0 0 0 0 0 0 -3.8480 -7.7135 -1.7618 C 0 0 0 0 0 0 -4.1321 -7.2610 -0.4508 C 0 0 0 0 0 0 -3.4929 -6.0922 0.0239 C 0 0 0 0 0 0 -5.0844 -7.9731 0.4205 N 0 3 0 0 0 0 -5.6926 -7.3136 1.2585 O 0 0 0 0 0 0 -5.2147 -9.1849 0.2878 O 0 5 0 0 0 0 -4.4510 -8.8102 -2.2790 F 0 0 0 0 0 0 2.2479 2.6346 0.1669 C 0 0 0 0 0 0 3.5017 3.1017 0.4562 C 0 0 0 0 0 0 3.4324 4.5222 0.4147 C 0 0 0 0 0 0 2.1377 4.8237 0.1037 C 0 0 0 0 0 0 1.4053 3.6868 -0.0498 O 0 0 0 0 0 0 -2.3256 2.8432 0.0590 H 0 0 0 0 0 0 -1.9148 1.4052 0.9866 H 0 0 0 0 0 0 -0.9017 2.8442 1.0927 H 0 0 0 0 0 0 -0.2826 2.5495 -1.3689 H 0 0 0 0 0 0 -1.2775 1.1347 -1.4394 H 0 0 0 0 0 0 -0.8378 -0.6787 2.3058 H 0 0 0 0 0 0 -2.4660 -1.2510 1.9412 H 0 0 0 0 0 0 -1.4544 -2.1182 3.0915 H 0 0 0 0 0 0 -1.5338 -3.6029 -1.0854 H 0 0 0 0 0 0 -1.6122 -5.3212 -2.7291 H 0 0 0 0 0 0 -2.7357 -7.3578 -3.5723 H 0 0 0 0 0 0 -3.7319 -5.7513 1.0206 H 0 0 0 0 0 0 4.3608 2.4825 0.6724 H 0 0 0 0 0 0 4.2280 5.2318 0.5916 H 0 0 0 0 0 0 1.5954 5.7479 -0.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04516292 > 9_S_8_12_11_10 > 11.7549 > 7.98943e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04516292-5642 $$$$ ZINC04517954 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5283 -1.1220 2.2204 C 0 0 0 0 0 0 4.1924 -2.1328 1.3044 C 0 0 0 0 0 0 5.2490 -2.8592 1.7036 C 0 0 0 0 0 0 3.5999 -2.2736 -0.0894 C 0 0 0 0 0 0 2.2509 -2.8312 -0.0773 N 0 0 0 0 0 0 1.8816 -4.1752 -0.0477 C 0 0 0 0 0 0 2.7074 -5.3830 -0.0291 C 0 0 0 0 0 0 3.9359 -5.3647 -0.0553 O 0 0 0 0 0 0 1.9918 -6.5223 0.0122 N 0 0 0 0 0 0 2.5128 -7.3820 0.0293 H 0 0 0 0 0 0 0.6387 -6.6433 0.0304 C 0 0 0 0 0 0 0.1325 -7.7633 0.0694 O 0 0 0 0 0 0 -0.1082 -5.4960 0.0030 N 0 0 0 0 0 0 0.5279 -4.2260 -0.0342 C 0 0 0 0 0 0 -0.0154 -2.9491 -0.0571 N 0 0 0 0 0 0 1.0680 -2.1669 -0.0777 C 0 0 0 0 0 0 1.0493 -0.7743 -0.0889 N 0 0 0 0 0 0 -0.0998 -0.1143 -0.0561 N 0 0 0 0 0 0 -0.0451 1.1693 -0.0274 C 0 0 0 0 0 0 -1.2598 1.9997 0.0121 C 0 0 0 0 0 0 -2.5521 1.4232 0.0224 C 0 0 0 0 0 0 -3.6987 2.2414 0.0607 C 0 0 0 0 0 0 -3.5643 3.6419 0.0892 C 0 0 0 0 0 0 -2.2828 4.2240 0.0792 C 0 0 0 0 0 0 -1.1354 3.4065 0.0409 C 0 0 0 0 0 0 -4.9664 4.6443 0.1361 Cl 0 0 0 0 0 0 -1.5698 -5.5697 0.0189 C 0 0 0 0 0 0 3.5397 -0.1295 1.7704 H 0 0 0 0 0 0 2.4925 -1.4021 2.4161 H 0 0 0 0 0 0 4.0405 -1.0601 3.1812 H 0 0 0 0 0 0 5.6669 -2.7524 2.6940 H 0 0 0 0 0 0 5.7143 -3.5802 1.0456 H 0 0 0 0 0 0 4.2347 -2.9063 -0.7102 H 0 0 0 0 0 0 3.5942 -1.3021 -0.5830 H 0 0 0 0 0 0 1.9371 -0.2977 -0.0709 H 0 0 0 0 0 0 0.9187 1.6814 -0.0315 H 0 0 0 0 0 0 -2.6713 0.3484 0.0009 H 0 0 0 0 0 0 -4.6817 1.7938 0.0683 H 0 0 0 0 0 0 -2.1828 5.2993 0.1011 H 0 0 0 0 0 0 -0.1592 3.8693 0.0338 H 0 0 0 0 0 0 -1.9320 -6.1522 -0.8291 H 0 0 0 0 0 0 -1.9158 -6.0514 0.9341 H 0 0 0 0 0 0 -2.0365 -4.5859 -0.0341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04517954 > -25.1968 > 5.71054e-05 > 1 > ZINC04517954-5643 $$$$ ZINC04517956 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5290 -1.1224 2.2205 C 0 0 0 0 0 0 4.1932 -2.1331 1.3044 C 0 0 0 0 0 0 5.2497 -2.8596 1.7036 C 0 0 0 0 0 0 3.6008 -2.2737 -0.0894 C 0 0 0 0 0 0 2.2517 -2.8313 -0.0776 N 0 0 0 0 0 0 1.8823 -4.1752 -0.0481 C 0 0 0 0 0 0 2.7081 -5.3831 -0.0296 C 0 0 0 0 0 0 3.9366 -5.3649 -0.0556 O 0 0 0 0 0 0 1.9924 -6.5223 0.0115 N 0 0 0 0 0 0 2.5133 -7.3821 0.0286 H 0 0 0 0 0 0 0.6393 -6.6433 0.0296 C 0 0 0 0 0 0 0.1330 -7.7632 0.0684 O 0 0 0 0 0 0 -0.1075 -5.4959 0.0023 N 0 0 0 0 0 0 0.5286 -4.2260 -0.0348 C 0 0 0 0 0 0 -0.0145 -2.9490 -0.0576 N 0 0 0 0 0 0 1.0689 -2.1669 -0.0780 C 0 0 0 0 0 0 1.0502 -0.7743 -0.0891 N 0 0 0 0 0 0 -0.0990 -0.1145 -0.0564 N 0 0 0 0 0 0 -0.0448 1.1690 -0.0276 C 0 0 0 0 0 0 -1.2601 1.9985 0.0118 C 0 0 0 0 0 0 -2.5521 1.4209 0.0218 C 0 0 0 0 0 0 -3.6993 2.2382 0.0600 C 0 0 0 0 0 0 -3.5659 3.6386 0.0886 C 0 0 0 0 0 0 -2.2851 4.2219 0.0789 C 0 0 0 0 0 0 -1.1369 3.4055 0.0407 C 0 0 0 0 0 0 -5.1131 4.7431 0.1402 Br 0 0 0 0 0 0 -1.5691 -5.5696 0.0179 C 0 0 0 0 0 0 3.5405 -0.1298 1.7706 H 0 0 0 0 0 0 2.4932 -1.4025 2.4160 H 0 0 0 0 0 0 4.0411 -1.0607 3.1814 H 0 0 0 0 0 0 5.6675 -2.7530 2.6941 H 0 0 0 0 0 0 5.7150 -3.5806 1.0456 H 0 0 0 0 0 0 4.2356 -2.9064 -0.7103 H 0 0 0 0 0 0 3.5953 -1.3022 -0.5829 H 0 0 0 0 0 0 1.9381 -0.2977 -0.0709 H 0 0 0 0 0 0 0.9188 1.6816 -0.0315 H 0 0 0 0 0 0 -2.6704 0.3460 0.0002 H 0 0 0 0 0 0 -4.6824 1.7910 0.0674 H 0 0 0 0 0 0 -2.1873 5.2973 0.1009 H 0 0 0 0 0 0 -0.1611 3.8692 0.0338 H 0 0 0 0 0 0 -1.9313 -6.1521 -0.8300 H 0 0 0 0 0 0 -1.9152 -6.0511 0.9332 H 0 0 0 0 0 0 -2.0358 -4.5857 -0.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04517956 > -25.3581 > 8.6139e-05 > 1 > ZINC04517956-5644 $$$$ ZINC04518730 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.5606 -4.3820 -0.2968 C 0 0 0 0 0 0 -6.8892 -3.0231 -0.5022 C 0 0 0 0 0 0 -7.6638 -2.0372 0.1643 O 0 0 0 0 0 0 -7.2449 -0.7261 0.1053 C 0 0 0 0 0 0 -8.0429 0.2289 0.7615 C 0 0 0 0 0 0 -7.6926 1.5920 0.7559 C 0 0 0 0 0 0 -6.5248 2.0377 0.0916 C 0 0 0 0 0 0 -5.7270 1.0755 -0.5735 C 0 0 0 0 0 0 -6.0789 -0.2880 -0.5669 C 0 0 0 0 0 0 -6.1729 3.4272 0.0943 N 0 0 0 0 0 0 -4.8307 3.8756 0.0855 C 0 0 0 0 0 0 -4.8955 5.2440 0.0407 C 0 0 0 0 0 0 -3.7062 5.9794 0.0460 C 0 0 0 0 0 0 -2.5302 5.3151 0.1066 N 0 0 0 0 0 0 -2.5530 3.9799 0.1339 C 0 0 0 0 0 0 -3.6567 3.2267 0.1470 N 0 0 0 0 0 0 -1.2648 3.2666 0.2401 C 0 0 0 0 0 0 -1.1800 2.1876 1.1529 C 0 0 0 0 0 0 0.0194 1.4692 1.3194 C 0 0 0 0 0 0 1.1540 1.8198 0.5670 C 0 0 0 0 0 0 1.0818 2.8811 -0.3541 C 0 0 0 0 0 0 -0.1162 3.6049 -0.5286 C 0 0 0 0 0 0 -0.1181 4.8571 -1.7252 Cl 0 0 0 0 0 0 -3.6532 7.4820 -0.0169 C 0 0 0 0 0 0 -4.6489 8.2007 -0.0103 O 0 0 0 0 0 0 -2.4185 7.9600 -0.0936 N 0 0 0 0 0 0 -6.2451 5.6020 0.0113 N 0 0 0 0 0 0 -6.5865 6.5529 -0.0249 H 0 0 0 0 0 0 -7.0038 4.4988 0.0441 C 0 0 0 0 0 0 -8.2309 4.4991 0.0261 O 0 0 0 0 0 0 -7.0000 -5.1744 -0.7926 H 0 0 0 0 0 0 -7.6253 -4.6282 0.7632 H 0 0 0 0 0 0 -8.5724 -4.3814 -0.7026 H 0 0 0 0 0 0 -6.8272 -2.8021 -1.5689 H 0 0 0 0 0 0 -5.8762 -3.0495 -0.0974 H 0 0 0 0 0 0 -8.9381 -0.0892 1.2754 H 0 0 0 0 0 0 -8.3351 2.2894 1.2743 H 0 0 0 0 0 0 -4.8369 1.3666 -1.1104 H 0 0 0 0 0 0 -5.4351 -0.9778 -1.0897 H 0 0 0 0 0 0 -2.0487 1.9136 1.7350 H 0 0 0 0 0 0 0.0667 0.6502 2.0236 H 0 0 0 0 0 0 2.0768 1.2709 0.6896 H 0 0 0 0 0 0 1.9511 3.1395 -0.9413 H 0 0 0 0 0 0 -1.7109 7.2321 -0.0944 H 0 0 0 0 0 0 -2.2310 8.9437 -0.1519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC04518730 > -60.9462 > 0.000102913 > 1 > ZINC04518730-5645 $$$$ ZINC04529233 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4035 -5.5185 -4.4104 C 0 0 0 0 0 0 4.3963 -4.0169 -4.0899 C 0 0 1 0 0 0 3.6764 -3.5454 -4.7597 H 0 0 0 0 0 0 3.9444 -3.7536 -2.6423 C 0 0 0 0 0 0 4.1179 -2.3009 -2.2326 C 0 0 0 0 0 0 4.9221 -1.4566 -2.9129 C 0 0 0 0 0 0 5.7734 -1.8408 -4.1186 C 0 0 0 0 0 0 5.7738 -3.3760 -4.3323 C 0 0 0 0 0 0 5.2187 -1.1291 -5.3669 C 0 0 0 0 0 0 7.2190 -1.3670 -3.8844 C 0 0 0 0 0 0 3.3494 -1.9397 -1.1374 N 0 0 0 0 0 0 3.2110 -0.6238 -0.7092 N 0 0 0 0 0 0 2.1501 -0.2520 0.0158 C 0 0 0 0 0 0 1.2756 -1.0488 0.3637 O 0 0 0 0 0 0 2.0259 1.2251 0.2832 C 0 0 0 0 0 0 3.1817 1.9635 0.6341 C 0 0 0 0 0 0 3.1109 3.3512 0.8589 C 0 0 0 0 0 0 1.8799 4.0188 0.7370 C 0 0 0 0 0 0 0.7200 3.2968 0.4044 C 0 0 0 0 0 0 0.7766 1.9041 0.1868 C 0 0 0 0 0 0 -0.3653 1.2656 -0.1257 N 0 0 0 0 0 0 -1.1311 1.3004 -1.6607 S 0 0 0 0 0 0 -2.1466 0.2391 -1.6186 O 0 0 0 0 0 0 -1.4737 2.7050 -1.9270 O 0 0 0 0 0 0 0.1274 0.7955 -2.8148 C 0 0 0 0 0 0 0.3978 -0.4877 -3.2112 C 0 0 0 0 0 0 1.5087 -0.5691 -4.1036 C 0 0 0 0 0 0 2.0637 0.6561 -4.3744 C 0 0 0 0 0 0 1.2334 1.9387 -3.5288 S 0 0 0 0 0 0 5.1101 -6.0580 -3.7788 H 0 0 0 0 0 0 3.4175 -5.9582 -4.2569 H 0 0 0 0 0 0 4.6834 -5.6975 -5.4490 H 0 0 0 0 0 0 4.5404 -4.3603 -1.9588 H 0 0 0 0 0 0 2.9056 -4.0616 -2.5128 H 0 0 0 0 0 0 5.0078 -0.4250 -2.6080 H 0 0 0 0 0 0 6.1325 -3.6146 -5.3348 H 0 0 0 0 0 0 6.4866 -3.8403 -3.6484 H 0 0 0 0 0 0 5.2426 -0.0452 -5.2505 H 0 0 0 0 0 0 5.8018 -1.3724 -6.2559 H 0 0 0 0 0 0 4.1859 -1.4132 -5.5679 H 0 0 0 0 0 0 7.6449 -1.8178 -2.9869 H 0 0 0 0 0 0 7.8650 -1.6338 -4.7218 H 0 0 0 0 0 0 7.2735 -0.2846 -3.7618 H 0 0 0 0 0 0 2.6923 -2.5953 -0.7253 H 0 0 0 0 0 0 3.8867 0.0369 -1.0597 H 0 0 0 0 0 0 4.1362 1.4683 0.7404 H 0 0 0 0 0 0 4.0001 3.9052 1.1253 H 0 0 0 0 0 0 1.8200 5.0846 0.9041 H 0 0 0 0 0 0 -0.2234 3.8187 0.3161 H 0 0 0 0 0 0 -0.3615 0.3048 0.1941 H 0 0 0 0 0 0 -0.1579 -1.3532 -2.8799 H 0 0 0 0 0 0 1.8570 -1.5107 -4.5048 H 0 0 0 0 0 0 2.9009 0.8861 -5.0180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 M END > ZINC04529233 > 2_R_4_8_1_3 > 5.39455 > 0.00012491 > 1 > 2_R_4_8_1_3 > 2_R_4_8_1_3 > ZINC04529233-5646 $$$$ ZINC04529235 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.6493 8.6779 2.8957 C 0 0 0 0 0 0 -4.2515 8.0266 4.1561 C 0 0 1 0 0 0 -3.4908 8.0403 4.9386 H 0 0 0 0 0 0 -5.4444 8.8584 4.6712 C 0 0 0 0 0 0 -6.1829 8.1426 5.8073 C 0 0 0 0 0 0 -6.7434 6.7945 5.3312 C 0 0 0 0 0 0 -5.7486 6.0228 4.4836 C 0 0 0 0 0 0 -4.6234 6.5538 3.9594 C 0 0 0 0 0 0 -3.7203 5.8358 3.1906 N 0 0 0 0 0 0 -3.8978 4.5022 2.8351 N 0 0 0 0 0 0 -3.1085 3.9299 1.9178 C 0 0 0 0 0 0 -2.1781 4.5382 1.3833 O 0 0 0 0 0 0 -3.3684 2.4700 1.6362 C 0 0 0 0 0 0 -4.7060 2.0023 1.6339 C 0 0 0 0 0 0 -5.0026 0.6515 1.3781 C 0 0 0 0 0 0 -3.9614 -0.2534 1.1174 C 0 0 0 0 0 0 -2.6300 0.1962 1.0958 C 0 0 0 0 0 0 -2.3150 1.5545 1.3325 C 0 0 0 0 0 0 -1.0264 1.9543 1.2851 N 0 0 0 0 0 0 0.2263 1.4260 0.2294 S 0 0 0 0 0 0 0.5394 0.0387 0.6023 O 0 0 0 0 0 0 1.2401 2.4887 0.2773 O 0 0 0 0 0 0 -0.4740 1.4333 -1.4079 C 0 0 0 0 0 0 -0.6560 2.5326 -2.2045 C 0 0 0 0 0 0 -1.2569 2.2138 -3.4598 C 0 0 0 0 0 0 -1.5237 0.8748 -3.5968 C 0 0 0 0 0 0 -1.0394 -0.0245 -2.1801 S 0 0 0 0 0 0 -4.3304 8.5999 2.0474 H 0 0 0 0 0 0 -3.4518 9.7372 3.0624 H 0 0 0 0 0 0 -2.7006 8.2238 2.6097 H 0 0 0 0 0 0 -5.0978 9.8349 5.0120 H 0 0 0 0 0 0 -6.1441 9.0482 3.8558 H 0 0 0 0 0 0 -5.4943 7.9813 6.6381 H 0 0 0 0 0 0 -6.9893 8.7680 6.1922 H 0 0 0 0 0 0 -7.0326 6.1889 6.1907 H 0 0 0 0 0 0 -7.6434 6.9504 4.7355 H 0 0 0 0 0 0 -6.0076 4.9901 4.3103 H 0 0 0 0 0 0 -2.9215 6.2973 2.7671 H 0 0 0 0 0 0 -4.6116 3.9950 3.3339 H 0 0 0 0 0 0 -5.5261 2.6810 1.8181 H 0 0 0 0 0 0 -6.0277 0.3085 1.3816 H 0 0 0 0 0 0 -4.1803 -1.2943 0.9274 H 0 0 0 0 0 0 -1.8518 -0.5254 0.8942 H 0 0 0 0 0 0 -0.9083 2.9439 1.4652 H 0 0 0 0 0 0 -0.3772 3.5373 -1.9208 H 0 0 0 0 0 0 -1.4674 2.9677 -4.2053 H 0 0 0 0 0 0 -1.9696 0.3598 -4.4362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC04529235 > 2_S_8_4_1_3 > 2.49562 > 0.000125129 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC04529235-5647 $$$$ ZINC04529474 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.8530 -3.2025 -0.3833 C 0 0 0 0 0 0 -5.3988 -3.0643 0.0176 C 0 0 0 0 0 0 -4.4510 -2.5870 -0.9134 C 0 0 0 0 0 0 -3.0981 -2.4601 -0.5411 C 0 0 0 0 0 0 -2.6982 -2.8137 0.7614 C 0 0 0 0 0 0 -3.6376 -3.2899 1.6962 C 0 0 0 0 0 0 -4.9901 -3.4172 1.3218 C 0 0 0 0 0 0 -0.9875 -2.5993 1.2475 S 0 0 0 0 0 0 -0.1147 -2.7823 0.0797 O 0 0 0 0 0 0 -0.7335 -3.2871 2.5221 O 0 0 0 0 0 0 -0.8982 -0.9184 1.5960 N 0 0 0 0 0 0 -1.8286 -0.1718 2.2177 C 0 0 0 0 0 0 -2.2010 -0.5253 3.5307 C 0 0 0 0 0 0 -3.1839 0.2063 4.2389 C 0 0 0 0 0 0 -3.7959 1.3169 3.6194 C 0 0 0 0 0 0 -3.4256 1.6687 2.2994 C 0 0 0 0 0 0 -2.4503 0.9376 1.5873 C 0 0 0 0 0 0 -2.1459 1.3545 0.1471 C 0 0 2 0 0 0 -1.3333 0.7514 -0.2563 H 0 0 0 0 0 0 -1.6874 2.8114 0.0556 C 0 0 0 0 0 0 -2.5730 3.8184 -0.3995 C 0 0 0 0 0 0 -2.1579 5.1621 -0.4710 C 0 0 0 0 0 0 -0.8510 5.5155 -0.0900 C 0 0 0 0 0 0 0.0400 4.5228 0.3578 C 0 0 0 0 0 0 -0.3693 3.1768 0.4306 C 0 0 0 0 0 0 0.7724 2.0002 0.9790 Cl 0 0 0 0 0 0 -3.2453 1.0639 -0.6944 O 0 0 0 0 0 0 -4.7437 2.0002 4.3523 O 0 0 0 0 0 0 -5.2871 3.1965 3.8156 C 0 0 0 0 0 0 -3.5892 -0.1010 5.5218 O 0 0 0 0 0 0 -2.9930 -1.2142 6.1712 C 0 0 0 0 0 0 -7.0460 -4.2084 -0.7571 H 0 0 0 0 0 0 -7.5102 -3.0202 0.4676 H 0 0 0 0 0 0 -7.1126 -2.4896 -1.1665 H 0 0 0 0 0 0 -4.7548 -2.3124 -1.9136 H 0 0 0 0 0 0 -2.3666 -2.0847 -1.2420 H 0 0 0 0 0 0 -3.3154 -3.5479 2.6946 H 0 0 0 0 0 0 -5.7098 -3.7833 2.0401 H 0 0 0 0 0 0 -0.2545 -0.4422 0.9839 H 0 0 0 0 0 0 -1.7096 -1.3716 3.9861 H 0 0 0 0 0 0 -3.8878 2.5086 1.8068 H 0 0 0 0 0 0 -3.5787 3.5701 -0.7035 H 0 0 0 0 0 0 -2.8418 5.9223 -0.8219 H 0 0 0 0 0 0 -0.5293 6.5456 -0.1452 H 0 0 0 0 0 0 1.0456 4.7928 0.6462 H 0 0 0 0 0 0 -4.0262 1.3905 -0.2769 H 0 0 0 0 0 0 -5.8633 3.0008 2.9106 H 0 0 0 0 0 0 -5.9631 3.6415 4.5456 H 0 0 0 0 0 0 -4.5076 3.9285 3.5997 H 0 0 0 0 0 0 -3.4240 -1.3225 7.1663 H 0 0 0 0 0 0 -3.1813 -2.1415 5.6282 H 0 0 0 0 0 0 -1.9175 -1.0769 6.2918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04529474 > 18_R_27_20_17_19 > 12.8792 > 0.000129754 > 1 > 18_R_27_20_17_19 > 18_R_27_20_17_19 > ZINC04529474-5648 $$$$ ZINC04529511 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2657 -0.4902 -0.1720 C 0 0 0 0 0 0 1.9766 0.3001 -0.0813 C 0 0 0 0 0 0 0.7734 -0.3495 0.2692 C 0 0 0 0 0 0 -0.4263 0.3849 0.3530 C 0 0 0 0 0 0 -0.4171 1.7667 0.0825 C 0 0 0 0 0 0 0.7783 2.4212 -0.2704 C 0 0 0 0 0 0 1.9771 1.6853 -0.3533 C 0 0 0 0 0 0 -1.9351 2.7050 0.2343 S 0 0 0 0 0 0 -1.8233 3.9725 -0.5018 O 0 0 0 0 0 0 -3.0854 1.8062 0.0637 O 0 0 0 0 0 0 -1.9644 3.1248 1.9006 N 0 0 0 0 0 0 -0.9384 3.5461 2.6618 C 0 0 0 0 0 0 -0.2409 4.7085 2.2693 C 0 0 0 0 0 0 0.8330 5.1932 3.0356 C 0 0 0 0 0 0 1.2201 4.5153 4.2038 C 0 0 0 0 0 0 0.5321 3.3544 4.6033 C 0 0 0 0 0 0 -0.5554 2.8540 3.8460 C 0 0 0 0 0 0 -1.2638 1.5616 4.2803 C 0 0 2 0 0 0 -1.1190 0.8582 3.4582 H 0 0 0 0 0 0 -2.7601 1.7511 4.4898 C 0 0 0 0 0 0 -3.2383 2.7742 5.3384 C 0 0 0 0 0 0 -4.6237 2.9543 5.5212 C 0 0 0 0 0 0 -5.5380 2.1126 4.8598 C 0 0 0 0 0 0 -5.0664 1.0901 4.0148 C 0 0 0 0 0 0 -3.6814 0.9073 3.8318 C 0 0 0 0 0 0 -7.2330 2.3341 5.0851 Cl 0 0 0 0 0 0 -0.6939 0.9452 5.4145 O 0 0 0 0 0 0 3.3957 -0.8841 -1.1803 H 0 0 0 0 0 0 4.1258 0.1368 0.0652 H 0 0 0 0 0 0 3.2598 -1.3280 0.5260 H 0 0 0 0 0 0 0.7657 -1.4107 0.4742 H 0 0 0 0 0 0 -1.3527 -0.1018 0.6208 H 0 0 0 0 0 0 0.7670 3.4832 -0.4691 H 0 0 0 0 0 0 2.8941 2.1892 -0.6243 H 0 0 0 0 0 0 -2.7291 2.6801 2.3857 H 0 0 0 0 0 0 -0.5349 5.2444 1.3772 H 0 0 0 0 0 0 1.3575 6.0854 2.7256 H 0 0 0 0 0 0 2.0498 4.8822 4.7915 H 0 0 0 0 0 0 0.8662 2.8451 5.4949 H 0 0 0 0 0 0 -2.5446 3.4321 5.8424 H 0 0 0 0 0 0 -4.9889 3.7402 6.1664 H 0 0 0 0 0 0 -5.7703 0.4458 3.5079 H 0 0 0 0 0 0 -3.3328 0.1159 3.1831 H 0 0 0 0 0 0 -0.9419 1.4546 6.1700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04529511 > 18_S_27_17_20_19 > 3.73649 > 9.75105e-05 > 1 > 18_S_27_17_20_19 > 18_S_27_17_20_19 > ZINC04529511-5649 $$$$ ZINC04583684 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.1909 4.3471 -1.5459 C 0 0 0 0 0 0 -5.0987 4.2073 -0.4935 C 0 0 0 0 0 0 -4.0225 3.4166 -0.7142 C 0 0 0 0 0 0 -2.9289 3.2221 0.2344 C 0 0 0 0 0 0 -2.8500 3.7485 1.3439 O 0 0 0 0 0 0 -2.0083 2.3831 -0.2677 N 0 0 0 0 0 0 -0.7888 1.9038 0.2850 C 0 0 0 0 0 0 -0.2909 2.2552 1.5643 C 0 0 0 0 0 0 0.9299 1.7244 2.0191 C 0 0 0 0 0 0 1.6601 0.8425 1.2042 C 0 0 0 0 0 0 1.1724 0.4887 -0.0675 C 0 0 0 0 0 0 -0.0562 1.0167 -0.5371 C 0 0 0 0 0 0 -0.5992 0.7170 -1.7714 O 0 0 0 0 0 0 0.1125 -0.1715 -2.6215 C 0 0 0 0 0 0 1.5349 2.1528 3.5762 Cl 0 0 0 0 0 0 -5.3018 4.9394 0.6708 N 0 0 0 0 0 0 -6.4138 5.7467 0.8801 N 0 0 0 0 0 0 -6.5781 6.4389 2.0144 C 0 0 0 0 0 0 -5.7568 6.3977 2.9289 O 0 0 0 0 0 0 -7.8378 7.3054 2.1590 C 0 0 0 0 0 0 -8.7522 7.2466 0.9393 C 0 0 0 0 0 0 -8.5789 8.1605 -0.1228 C 0 0 0 0 0 0 -9.4080 8.0904 -1.2588 C 0 0 0 0 0 0 -10.4154 7.1097 -1.3370 C 0 0 0 0 0 0 -10.5956 6.2001 -0.2774 C 0 0 0 0 0 0 -9.7674 6.2687 0.8594 C 0 0 0 0 0 0 -7.1515 4.0104 -1.1537 H 0 0 0 0 0 0 -6.2879 5.3850 -1.8674 H 0 0 0 0 0 0 -5.9726 3.7501 -2.4318 H 0 0 0 0 0 0 -3.9762 2.8966 -1.6597 H 0 0 0 0 0 0 -2.1923 2.0197 -1.1901 H 0 0 0 0 0 0 -0.8200 2.9283 2.2204 H 0 0 0 0 0 0 2.5970 0.4378 1.5582 H 0 0 0 0 0 0 1.7628 -0.1909 -0.6620 H 0 0 0 0 0 0 1.0951 0.2252 -2.8807 H 0 0 0 0 0 0 0.2279 -1.1551 -2.1641 H 0 0 0 0 0 0 -0.4432 -0.3043 -3.5497 H 0 0 0 0 0 0 -4.6185 4.9048 1.4308 H 0 0 0 0 0 0 -7.0908 5.7828 0.1303 H 0 0 0 0 0 0 -8.3834 6.9809 3.0454 H 0 0 0 0 0 0 -7.5322 8.3358 2.3420 H 0 0 0 0 0 0 -7.8066 8.9155 -0.0730 H 0 0 0 0 0 0 -9.2722 8.7908 -2.0704 H 0 0 0 0 0 0 -11.0527 7.0578 -2.2081 H 0 0 0 0 0 0 -11.3712 5.4498 -0.3358 H 0 0 0 0 0 0 -9.9119 5.5643 1.6668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04583684 > 6.52095 > 6.59597e-05 > 1 > ZINC04583684-5650 $$$$ ZINC04586966 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.6348 5.4470 -4.7825 C 0 0 0 0 0 0 -7.7137 5.0378 -3.3061 C 0 0 0 0 0 0 -6.4274 4.5529 -2.8020 N 0 0 0 0 0 0 -6.2955 3.0974 -2.8993 C 0 0 0 0 0 0 -6.7227 2.3935 -1.6047 C 0 0 0 0 0 0 -5.4563 5.3664 -2.2943 C 0 0 0 0 0 0 -5.5657 6.7777 -2.3751 C 0 0 0 0 0 0 -4.5628 7.6181 -1.8551 C 0 0 0 0 0 0 -3.4300 7.0568 -1.2401 C 0 0 0 0 0 0 -2.3510 7.8624 -0.6978 C 0 0 0 0 0 0 -1.2503 7.3020 -0.1496 C 0 0 0 0 0 0 -1.1036 5.8015 -0.0708 C 0 0 0 0 0 0 -0.0727 5.2033 0.3850 N 0 0 0 0 0 0 -0.0032 3.8069 0.4131 C 0 0 0 0 0 0 0.2724 3.1723 1.6419 C 0 0 0 0 0 0 0.3702 1.7690 1.7172 C 0 0 0 0 0 0 0.2023 0.9880 0.5575 C 0 0 0 0 0 0 -0.0540 1.6125 -0.6773 C 0 0 0 0 0 0 -0.1472 3.0154 -0.7520 C 0 0 0 0 0 0 -0.2762 0.5609 -2.2473 Br 0 0 0 0 0 0 -2.2008 5.0883 -0.5391 O 0 0 0 0 0 0 -3.2959 5.6644 -1.1434 C 0 0 0 0 0 0 -4.3023 4.8304 -1.6683 C 0 0 0 0 0 0 -0.2013 8.1852 0.3724 C 0 0 0 0 0 0 0.4154 8.0482 1.4220 O 0 0 0 0 0 0 0.0536 9.2504 -0.3893 N 0 0 0 0 0 0 -6.9077 6.2424 -4.9440 H 0 0 0 0 0 0 -7.3458 4.6030 -5.4091 H 0 0 0 0 0 0 -8.6017 5.8048 -5.1362 H 0 0 0 0 0 0 -8.4717 4.2613 -3.1900 H 0 0 0 0 0 0 -8.0720 5.8677 -2.6962 H 0 0 0 0 0 0 -6.9035 2.7258 -3.7258 H 0 0 0 0 0 0 -5.2732 2.8252 -3.1638 H 0 0 0 0 0 0 -6.1219 2.7118 -0.7531 H 0 0 0 0 0 0 -7.7665 2.6019 -1.3694 H 0 0 0 0 0 0 -6.6148 1.3130 -1.6997 H 0 0 0 0 0 0 -6.4153 7.2472 -2.8449 H 0 0 0 0 0 0 -4.6706 8.6896 -1.9344 H 0 0 0 0 0 0 -2.4804 8.9342 -0.7311 H 0 0 0 0 0 0 0.4073 3.7679 2.5342 H 0 0 0 0 0 0 0.5759 1.2939 2.6650 H 0 0 0 0 0 0 0.2753 -0.0883 0.6109 H 0 0 0 0 0 0 -0.3334 3.4781 -1.7096 H 0 0 0 0 0 0 -4.1634 3.7661 -1.5666 H 0 0 0 0 0 0 -0.4017 9.3727 -1.2777 H 0 0 0 0 0 0 0.7709 9.8812 -0.0679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 22 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04586966 > 16.919 > 8.83483e-05 > 1 > ZINC04586966-5651 $$$$ ZINC04586974 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.9777 -3.0180 -3.0944 C 0 0 0 0 0 0 8.4984 -2.7048 -3.0110 C 0 0 0 0 0 0 8.0518 -2.2723 -1.8947 N 0 0 0 0 0 0 6.6507 -1.9395 -1.8412 N 0 0 0 0 0 0 6.3884 -0.8528 -1.1832 C 0 0 0 0 0 0 7.4171 -0.1186 -0.5825 N 0 0 0 0 0 0 7.4318 1.1619 -0.1897 C 0 0 0 0 0 0 8.4616 1.6688 0.2428 O 0 0 0 0 0 0 6.1677 2.0051 -0.2836 C 0 0 0 0 0 0 4.9593 1.1942 0.1919 C 0 0 2 0 0 0 5.1851 0.7721 1.1728 H 0 0 0 0 0 0 4.6955 -0.2029 -0.9388 S 0 0 0 0 0 0 3.7231 2.0828 0.3961 C 0 0 0 0 0 0 3.8557 3.1730 0.9468 O 0 0 0 0 0 0 2.5470 1.6020 -0.0479 N 0 0 0 0 0 0 1.2496 2.1816 -0.0055 C 0 0 0 0 0 0 0.2688 1.6244 -0.8545 C 0 0 0 0 0 0 -1.0453 2.1307 -0.8604 C 0 0 0 0 0 0 -1.3939 3.1964 -0.0101 C 0 0 0 0 0 0 -0.4268 3.7516 0.8483 C 0 0 0 0 0 0 0.8880 3.2467 0.8555 C 0 0 0 0 0 0 7.7401 -2.9666 -4.2401 C 0 0 0 0 0 0 6.5158 -3.5712 -4.3907 C 0 0 0 0 0 0 6.0899 -3.6561 -5.7496 C 0 0 0 0 0 0 6.9959 -3.1158 -6.6241 C 0 0 0 0 0 0 8.3926 -2.4885 -5.7906 S 0 0 0 0 0 0 10.1481 -3.9096 -3.6981 H 0 0 0 0 0 0 10.5132 -2.1819 -3.5436 H 0 0 0 0 0 0 10.3925 -3.1990 -2.1022 H 0 0 0 0 0 0 8.3082 -0.5918 -0.5623 H 0 0 0 0 0 0 6.0345 2.3485 -1.3097 H 0 0 0 0 0 0 6.3096 2.8965 0.3302 H 0 0 0 0 0 0 2.6154 0.7191 -0.5309 H 0 0 0 0 0 0 0.5153 0.8062 -1.5154 H 0 0 0 0 0 0 -1.7871 1.7011 -1.5180 H 0 0 0 0 0 0 -2.4019 3.5861 -0.0135 H 0 0 0 0 0 0 -0.6918 4.5664 1.5064 H 0 0 0 0 0 0 1.5979 3.6906 1.5370 H 0 0 0 0 0 0 5.9200 -3.9483 -3.5719 H 0 0 0 0 0 0 5.1472 -4.1041 -6.0301 H 0 0 0 0 0 0 6.9316 -3.0443 -7.7007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04586974 > 10_S_12_13_9_11 > -31.7226 > 0.000145006 > 1 > 10_S_12_13_9_11 > 10_S_12_13_9_11 > ZINC04586974-5652 $$$$ ZINC04594492 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.8962 -0.7254 0.3412 C 0 0 0 0 0 0 5.0476 0.4210 -0.1696 C 0 0 0 0 0 0 5.4137 1.0929 -1.3572 C 0 0 0 0 0 0 4.6264 2.1543 -1.8458 C 0 0 0 0 0 0 3.4755 2.5288 -1.1319 C 0 0 0 0 0 0 3.0852 1.8691 0.0692 C 0 0 0 0 0 0 3.8872 0.8085 0.5377 C 0 0 0 0 0 0 1.9204 2.4151 0.5871 N 0 0 0 0 0 0 1.6332 3.3738 -0.2941 C 0 0 0 0 0 0 2.4966 3.4884 -1.3113 N 0 0 0 0 0 0 2.4038 4.1670 -2.0486 H 0 0 0 0 0 0 0.2476 4.4517 -0.2062 S 0 0 0 0 0 0 -0.6366 3.7635 1.2311 C 0 0 0 0 0 0 -1.4855 2.5387 0.9417 C 0 0 0 0 0 0 -0.7292 1.3707 0.8714 N 0 0 0 0 0 0 0.2799 1.4373 0.9601 H 0 0 0 0 0 0 -1.2636 0.1673 0.6292 C 0 0 0 0 0 0 -0.5859 -0.8562 0.5563 O 0 0 0 0 0 0 -2.7557 0.1572 0.4494 C 0 0 0 0 0 0 -3.4594 -1.0372 0.1973 C 0 0 0 0 0 0 -4.8579 -1.0082 0.0306 C 0 0 0 0 0 0 -5.5657 0.2159 0.1137 C 0 0 0 0 0 0 -4.8487 1.4080 0.3667 C 0 0 0 0 0 0 -3.4496 1.3904 0.5355 C 0 0 0 0 0 0 -2.7737 2.5974 0.7878 N 0 0 0 0 0 0 -7.0453 0.2833 -0.0579 C 0 0 0 0 0 0 -7.6935 1.3293 0.0092 O 0 0 0 0 0 0 -7.6040 -0.9181 -0.2943 O 0 0 0 0 0 0 -9.0058 -1.0052 -0.4780 C 0 0 0 0 0 0 6.9410 -0.5955 0.0572 H 0 0 0 0 0 0 5.8516 -0.7914 1.4288 H 0 0 0 0 0 0 5.5430 -1.6695 -0.0745 H 0 0 0 0 0 0 6.3003 0.7910 -1.8994 H 0 0 0 0 0 0 4.9067 2.6640 -2.7551 H 0 0 0 0 0 0 3.5962 0.2949 1.4409 H 0 0 0 0 0 0 0.0642 3.5551 2.0401 H 0 0 0 0 0 0 -1.2915 4.5466 1.6136 H 0 0 0 0 0 0 -2.9251 -1.9748 0.1315 H 0 0 0 0 0 0 -5.3762 -1.9366 -0.1619 H 0 0 0 0 0 0 -5.3772 2.3493 0.4325 H 0 0 0 0 0 0 -9.2936 -2.0408 -0.6581 H 0 0 0 0 0 0 -9.5362 -0.6524 0.4075 H 0 0 0 0 0 0 -9.3231 -0.4087 -1.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC04594492 > -58.4794 > 0.000115672 > 1 > ZINC04594492-5653 $$$$ ZINC04594492 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.4914 4.7036 -0.3880 C 0 0 0 0 0 0 3.5476 3.5298 -0.2095 C 0 0 0 0 0 0 2.2323 3.7649 0.2498 C 0 0 0 0 0 0 1.3115 2.7109 0.4310 C 0 0 0 0 0 0 1.7674 1.4310 0.1334 C 0 0 0 0 0 0 3.0771 1.1905 -0.3307 C 0 0 0 0 0 0 3.9933 2.2227 -0.5126 C 0 0 0 0 0 0 1.9999 -0.7795 -0.2083 C 0 0 0 0 0 0 1.1397 0.1916 0.1952 N 0 0 0 0 0 0 0.1739 0.0082 0.4678 H 0 0 0 0 0 0 1.6868 -2.5142 -0.3452 S 0 0 0 0 0 0 0.3237 -2.9841 0.7709 C 0 0 0 0 0 0 -1.0140 -2.3594 0.4295 C 0 0 0 0 0 0 -1.8608 -3.2035 -0.2885 N 0 0 0 0 0 0 -1.5887 -4.1484 -0.5087 H 0 0 0 0 0 0 -3.0645 -2.8113 -0.7328 C 0 0 0 0 0 0 -3.8006 -3.5579 -1.3692 O 0 0 0 0 0 0 -3.4340 -1.3886 -0.4142 C 0 0 0 0 0 0 -4.6562 -0.8293 -0.8378 C 0 0 0 0 0 0 -4.9589 0.5133 -0.5345 C 0 0 0 0 0 0 -4.0423 1.3082 0.1959 C 0 0 0 0 0 0 -2.8252 0.7340 0.6258 C 0 0 0 0 0 0 -2.5130 -0.6059 0.3249 C 0 0 0 0 0 0 -1.2827 -1.1294 0.7498 N 0 0 0 0 0 0 -4.3159 2.7372 0.5212 C 0 0 0 0 0 0 -3.4841 3.4748 1.0551 O 0 0 0 0 0 0 -5.5489 3.1334 0.1665 O 0 0 0 0 0 0 -5.9532 4.4670 0.4245 C 0 0 0 0 0 0 4.3424 5.1655 -1.3647 H 0 0 0 0 0 0 4.3194 5.4630 0.3761 H 0 0 0 0 0 0 5.5341 4.3922 -0.3139 H 0 0 0 0 0 0 1.9186 4.7793 0.4676 H 0 0 0 0 0 0 0.3071 2.9141 0.7812 H 0 0 0 0 0 0 5.0001 2.0534 -0.8702 H 0 0 0 0 0 0 0.2404 -4.0719 0.7600 H 0 0 0 0 0 0 0.5933 -2.7151 1.7932 H 0 0 0 0 0 0 -5.3606 -1.4284 -1.3995 H 0 0 0 0 0 0 -5.9001 0.9234 -0.8742 H 0 0 0 0 0 0 -2.1309 1.3339 1.1968 H 0 0 0 0 0 0 -6.9757 4.6189 0.0790 H 0 0 0 0 0 0 -5.9190 4.6840 1.4930 H 0 0 0 0 0 0 -5.3087 5.1768 -0.0958 H 0 0 0 0 0 0 3.1778 -0.1856 -0.5339 N 0 3 0 0 0 0 3.9823 -0.6962 -0.8750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 43 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04594492 > -23.6842 > 7.47284e-05 > 1 > ZINC04594492-5654 $$$$ ZINC04594492 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7798 -0.7660 -0.9314 C 0 0 0 0 0 0 4.9963 0.5284 -0.8276 C 0 0 0 0 0 0 5.5413 1.7129 -1.3716 C 0 0 0 0 0 0 4.8551 2.9450 -1.3030 C 0 0 0 0 0 0 3.6161 2.9327 -0.6696 C 0 0 0 0 0 0 3.0722 1.7525 -0.1210 C 0 0 0 0 0 0 3.7377 0.5324 -0.1847 C 0 0 0 0 0 0 1.6197 3.4293 0.2322 C 0 0 0 0 0 0 2.6862 3.9442 -0.4331 N 0 0 0 0 0 0 2.7560 4.9175 -0.7005 H 0 0 0 0 0 0 0.2027 4.3537 0.7292 S 0 0 0 0 0 0 -0.6375 3.4167 2.0414 C 0 0 0 0 0 0 -1.2821 2.1276 1.5722 C 0 0 0 0 0 0 -0.5685 1.0429 1.4900 N 0 0 0 0 0 0 -3.1261 3.1115 1.2923 H 0 0 0 0 0 0 -1.2048 -0.1225 1.0350 C 0 0 0 0 0 0 -0.6038 -1.1873 0.9076 O 0 0 0 0 0 0 -2.6735 -0.0471 0.6639 C 0 0 0 0 0 0 -3.3875 -1.1740 0.2062 C 0 0 0 0 0 0 -4.7512 -1.0554 -0.1312 C 0 0 0 0 0 0 -5.4185 0.1896 -0.0167 C 0 0 0 0 0 0 -4.6990 1.3163 0.4425 C 0 0 0 0 0 0 -3.3375 1.1950 0.7800 C 0 0 0 0 0 0 -2.6187 2.2390 1.2229 N 0 0 0 0 0 0 -6.8599 0.3480 -0.3652 C 0 0 0 0 0 0 -7.4580 1.4221 -0.2867 O 0 0 0 0 0 0 -7.4343 -0.7965 -0.7728 O 0 0 0 0 0 0 -8.8054 -0.7948 -1.1322 C 0 0 0 0 0 0 6.3221 -0.8199 -1.8764 H 0 0 0 0 0 0 6.5044 -0.8376 -0.1192 H 0 0 0 0 0 0 5.1227 -1.6350 -0.8786 H 0 0 0 0 0 0 6.5104 1.6760 -1.8553 H 0 0 0 0 0 0 5.2912 3.8382 -1.7297 H 0 0 0 0 0 0 3.3235 -0.3762 0.2328 H 0 0 0 0 0 0 0.0819 3.1958 2.8316 H 0 0 0 0 0 0 -1.3902 4.0615 2.4971 H 0 0 0 0 0 0 -2.8982 -2.1335 0.1130 H 0 0 0 0 0 0 -5.2778 -1.9338 -0.4780 H 0 0 0 0 0 0 -5.2050 2.2678 0.5335 H 0 0 0 0 0 0 -9.1117 -1.7956 -1.4362 H 0 0 0 0 0 0 -9.4278 -0.4890 -0.2901 H 0 0 0 0 0 0 -8.9884 -0.1145 -1.9650 H 0 0 0 0 0 0 1.8427 2.1049 0.4254 N 0 3 0 0 0 0 1.1612 1.4906 0.8746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 43 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04594492 > -20.1112 > 0.000115809 > 1 > ZINC04594492-5655 $$$$ ZINC04595745 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.9487 9.3171 1.4345 C 0 0 0 0 0 0 2.0617 9.3918 -0.0089 N 0 0 0 0 0 0 2.0341 10.5487 -0.7779 C 0 0 0 0 0 0 2.1731 10.1526 -2.0856 C 0 0 0 0 0 0 2.2859 8.7677 -2.1333 N 0 0 0 0 0 0 2.2127 8.3679 -0.8690 C 0 0 0 0 0 0 2.3013 6.6909 -0.3347 S 0 0 0 0 0 0 2.4520 5.8819 -1.9669 C 0 0 0 0 0 0 2.5553 4.3570 -1.9224 C 0 0 0 0 0 0 2.5179 3.7265 -2.9764 O 0 0 0 0 0 0 2.6743 3.7992 -0.7049 N 0 0 0 0 0 0 2.7858 2.4326 -0.3333 C 0 0 0 0 0 0 2.5338 2.1074 1.0159 C 0 0 0 0 0 0 2.6380 0.7759 1.4628 C 0 0 0 0 0 0 2.9940 -0.2559 0.5684 C 0 0 0 0 0 0 3.2757 0.0732 -0.7780 C 0 0 0 0 0 0 3.1711 1.4045 -1.2262 C 0 0 0 0 0 0 3.1105 -1.6693 1.0660 C 0 0 0 0 0 0 3.4415 -1.8921 2.2292 O 0 0 0 0 0 0 2.7509 -2.6019 0.1712 N 0 0 0 0 0 0 2.7525 -4.0188 0.2531 C 0 0 0 0 0 0 3.1687 -4.7536 1.3896 C 0 0 0 0 0 0 3.1345 -6.1599 1.3735 C 0 0 0 0 0 0 2.6875 -6.8399 0.2269 C 0 0 0 0 0 0 2.2748 -6.1147 -0.9066 C 0 0 0 0 0 0 2.3046 -4.6977 -0.9030 C 0 0 0 0 0 0 1.9198 -3.9167 -1.9758 O 0 0 0 0 0 0 1.4537 -4.5684 -3.1485 C 0 0 0 0 0 0 2.8454 8.8558 1.8494 H 0 0 0 0 0 0 1.8342 10.3148 1.8584 H 0 0 0 0 0 0 1.0803 8.7151 1.7039 H 0 0 0 0 0 0 1.9215 11.5338 -0.3495 H 0 0 0 0 0 0 2.2005 10.7492 -2.9865 H 0 0 0 0 0 0 3.3346 6.2672 -2.4783 H 0 0 0 0 0 0 1.5888 6.1485 -2.5778 H 0 0 0 0 0 0 2.6232 4.4687 0.0495 H 0 0 0 0 0 0 2.2543 2.8753 1.7225 H 0 0 0 0 0 0 2.4422 0.5419 2.5002 H 0 0 0 0 0 0 3.5882 -0.6864 -1.4800 H 0 0 0 0 0 0 3.4047 1.6151 -2.2593 H 0 0 0 0 0 0 2.4305 -2.2476 -0.7169 H 0 0 0 0 0 0 3.5188 -4.2661 2.2864 H 0 0 0 0 0 0 3.4527 -6.7151 2.2442 H 0 0 0 0 0 0 2.6620 -7.9201 0.2164 H 0 0 0 0 0 0 1.9399 -6.6719 -1.7675 H 0 0 0 0 0 0 1.1859 -3.8196 -3.8939 H 0 0 0 0 0 0 2.2248 -5.2051 -3.5843 H 0 0 0 0 0 0 0.5628 -5.1646 -2.9464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04595745 > -13.7294 > 0.000104675 > 1 > ZINC04595745-5656 $$$$ ZINC04595911 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.0949 -1.4481 4.9065 C 0 0 0 0 0 0 -3.7644 -1.2837 5.5274 N 0 0 0 0 0 0 -3.6845 -0.8328 6.8084 C 0 0 0 0 0 0 -4.6647 -0.5437 7.4997 O 0 0 0 0 0 0 -2.3032 -0.6932 7.3767 C 0 0 0 0 0 0 -2.0906 -0.2366 8.6959 C 0 0 0 0 0 0 -0.7800 -0.1181 9.1978 C 0 0 0 0 0 0 0.3170 -0.4557 8.3820 C 0 0 0 0 0 0 0.1046 -0.9109 7.0661 C 0 0 0 0 0 0 -1.2051 -1.0314 6.5580 C 0 0 0 0 0 0 -1.3915 -1.4846 5.2490 N 0 0 0 0 0 0 -2.5961 -1.6003 4.7737 C 0 0 0 0 0 0 -2.9432 -2.1799 3.0732 S 0 0 0 0 0 0 -1.2602 -2.4812 2.4663 C 0 0 0 0 0 0 -1.3120 -2.9299 1.0405 C 0 0 0 0 0 0 -1.2689 -4.2202 0.7090 N 0 0 0 0 0 0 -1.3529 -4.1835 -0.6665 C 0 0 0 0 0 0 -1.3575 -5.2326 -1.6087 C 0 0 0 0 0 0 -1.4466 -4.9488 -2.9891 C 0 0 0 0 0 0 -1.5311 -3.6150 -3.4398 C 0 0 0 0 0 0 -1.5279 -2.5534 -2.5154 C 0 0 0 0 0 0 -1.4397 -2.8430 -1.1414 C 0 0 0 0 0 0 -1.4086 -2.0571 0.0055 N 0 0 0 0 0 0 -1.4668 -0.6054 0.0502 C 0 0 0 0 0 0 -0.0727 0.0167 -0.0978 C 0 0 0 0 0 0 -0.1896 1.4157 0.0234 O 0 0 0 0 0 0 -1.6371 -3.2812 -5.1266 Cl 0 0 0 0 0 0 -5.2623 -2.4851 4.6128 H 0 0 0 0 0 0 -5.9268 -1.1867 5.5619 H 0 0 0 0 0 0 -5.1959 -0.8104 4.0275 H 0 0 0 0 0 0 -2.9330 0.0222 9.3224 H 0 0 0 0 0 0 -0.6178 0.2310 10.2075 H 0 0 0 0 0 0 1.3228 -0.3658 8.7658 H 0 0 0 0 0 0 0.9523 -1.1681 6.4475 H 0 0 0 0 0 0 -0.7873 -3.2539 3.0737 H 0 0 0 0 0 0 -0.6532 -1.5804 2.5563 H 0 0 0 0 0 0 -1.2927 -6.2515 -1.2598 H 0 0 0 0 0 0 -1.4506 -5.7551 -3.7093 H 0 0 0 0 0 0 -1.5955 -1.5346 -2.8626 H 0 0 0 0 0 0 -1.9353 -0.2857 0.9811 H 0 0 0 0 0 0 -2.1218 -0.2578 -0.7501 H 0 0 0 0 0 0 0.3611 -0.2322 -1.0678 H 0 0 0 0 0 0 0.6062 -0.3551 0.6710 H 0 0 0 0 0 0 0.6604 1.8122 -0.1050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04595911 > -2.93023 > 0.000120976 > 1 > ZINC04595911-5657 $$$$ ZINC04598434 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -4.2099 1.5485 0.1714 C 0 0 0 0 0 0 -3.6297 2.7569 -0.2637 C 0 0 0 0 0 0 -2.2343 2.8497 -0.4354 C 0 0 0 0 0 0 -1.4227 1.7257 -0.1687 C 0 0 0 0 0 0 -1.9985 0.4989 0.2717 C 0 0 0 0 0 0 -3.3974 0.4270 0.4370 C 0 0 0 0 0 0 -1.0428 -0.4724 0.4754 N 0 0 0 0 0 0 0.0932 0.1582 0.1645 C 0 0 0 0 0 0 -0.0520 1.4576 -0.2260 N 0 0 0 0 0 0 1.1446 2.2150 -0.5851 C 0 0 0 0 0 0 1.1238 3.8002 -1.0781 S 0 0 0 0 0 0 2.3405 1.5805 -0.5113 N 0 0 0 0 0 0 3.1558 2.1221 -0.7589 H 0 0 0 0 0 0 2.5192 0.2398 -0.1134 C 0 0 0 0 0 0 1.3876 -0.5124 0.2407 C 0 0 0 0 0 0 1.5362 -1.8524 0.6541 C 0 0 0 0 0 0 2.8200 -2.4336 0.7035 C 0 0 0 0 0 0 3.9609 -1.6824 0.3292 C 0 0 0 0 0 0 3.8037 -0.3360 -0.0680 C 0 0 0 0 0 0 5.3379 -2.2762 0.3911 C 0 0 0 0 0 0 6.3206 -1.5756 0.6202 O 0 0 0 0 0 0 5.4194 -3.5819 0.1123 N 0 0 0 0 0 0 6.6697 -4.3283 0.0841 C 0 0 0 0 0 0 6.4117 -5.8166 -0.2007 C 0 0 0 0 0 0 7.6836 -6.6476 -0.1806 C 0 0 0 0 0 0 7.9548 -7.5085 0.8197 C 0 0 0 0 0 0 9.1864 -8.3954 0.8724 C 0 0 0 0 0 0 9.9003 -8.4856 -0.4864 C 0 0 0 0 0 0 10.0039 -7.1057 -1.1470 C 0 0 0 0 0 0 8.6134 -6.4872 -1.3788 C 0 0 0 0 0 0 -5.2816 1.4819 0.3020 H 0 0 0 0 0 0 -4.2570 3.6153 -0.4662 H 0 0 0 0 0 0 -1.7958 3.7785 -0.7688 H 0 0 0 0 0 0 -3.8367 -0.5003 0.7706 H 0 0 0 0 0 0 0.6664 -2.4279 0.9391 H 0 0 0 0 0 0 2.9174 -3.4545 1.0440 H 0 0 0 0 0 0 4.6766 0.2447 -0.3342 H 0 0 0 0 0 0 4.5662 -4.0634 -0.1206 H 0 0 0 0 0 0 7.3224 -3.8934 -0.6742 H 0 0 0 0 0 0 7.1800 -4.2132 1.0426 H 0 0 0 0 0 0 5.7183 -6.2130 0.5426 H 0 0 0 0 0 0 5.9301 -5.9444 -1.1711 H 0 0 0 0 0 0 7.2780 -7.5917 1.6582 H 0 0 0 0 0 0 9.8612 -7.9913 1.6278 H 0 0 0 0 0 0 8.8984 -9.3928 1.2063 H 0 0 0 0 0 0 10.8913 -8.9231 -0.3594 H 0 0 0 0 0 0 9.3492 -9.1583 -1.1453 H 0 0 0 0 0 0 10.5927 -6.4466 -0.5072 H 0 0 0 0 0 0 10.5425 -7.1765 -2.0927 H 0 0 0 0 0 0 8.1366 -6.9603 -2.2380 H 0 0 0 0 0 0 8.7312 -5.4333 -1.6294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04598434 > -2.465 > 8.27242e-05 > 1 > ZINC04598434-5658 $$$$ ZINC04599127 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.2220 12.4377 0.5721 C 0 0 0 0 0 0 3.8614 12.7249 0.3741 C 0 0 0 0 0 0 2.9458 11.6602 0.3406 C 0 0 0 0 0 0 3.3109 10.3712 0.4900 N 0 0 0 0 0 0 4.6239 10.0969 0.6804 C 0 0 0 0 0 0 5.6111 11.0964 0.7283 C 0 0 0 0 0 0 5.0026 8.6340 0.8445 C 0 0 0 0 0 0 3.8322 7.7837 0.7553 N 0 0 0 0 0 0 3.8293 6.4612 0.9040 C 0 0 0 0 0 0 4.8548 5.8111 1.0941 O 0 0 0 0 0 0 2.4971 5.7866 0.7482 C 0 0 0 0 0 0 1.2941 6.4449 1.1020 C 0 0 0 0 0 0 0.0544 5.7873 0.9636 C 0 0 0 0 0 0 0.0085 4.4614 0.4803 C 0 0 0 0 0 0 1.1987 3.8096 0.1464 C 0 0 0 0 0 0 2.4426 4.4563 0.2781 C 0 0 0 0 0 0 1.1106 2.4926 -0.3233 N 0 0 0 0 0 0 1.9660 2.0199 -0.5786 H 0 0 0 0 0 0 -0.0340 1.7788 -0.4784 C 0 0 0 0 0 0 0.1938 0.2422 -1.0936 S 0 0 0 0 0 0 -1.2223 2.4102 -0.1180 N 0 0 0 0 0 0 -1.2842 3.7160 0.3138 C 0 0 0 0 0 0 -2.3294 4.3170 0.5764 O 0 0 0 0 0 0 -2.5178 1.6522 -0.2273 C 0 0 0 0 0 0 -3.4551 2.1617 -1.3466 C 0 0 0 0 0 0 -4.8702 1.9739 -0.7981 C 0 0 0 0 0 0 -4.7325 2.1905 0.7077 C 0 0 0 0 0 0 -3.3677 1.5957 1.0695 C 0 0 0 0 0 0 5.9539 13.2317 0.6034 H 0 0 0 0 0 0 3.5221 13.7426 0.2497 H 0 0 0 0 0 0 1.8927 11.8473 0.1902 H 0 0 0 0 0 0 6.6500 10.8422 0.8821 H 0 0 0 0 0 0 5.4894 8.4927 1.8107 H 0 0 0 0 0 0 5.7192 8.3556 0.0705 H 0 0 0 0 0 0 2.9789 8.2924 0.5633 H 0 0 0 0 0 0 1.3093 7.4545 1.4888 H 0 0 0 0 0 0 -0.8598 6.2987 1.2331 H 0 0 0 0 0 0 3.3602 3.9434 0.0230 H 0 0 0 0 0 0 -2.3804 0.5980 -0.4538 H 0 0 0 0 0 0 -3.3000 3.2191 -1.5617 H 0 0 0 0 0 0 -3.3055 1.6244 -2.2842 H 0 0 0 0 0 0 -5.2069 0.9544 -0.9922 H 0 0 0 0 0 0 -5.5903 2.6536 -1.2551 H 0 0 0 0 0 0 -5.5488 1.7393 1.2727 H 0 0 0 0 0 0 -4.7384 3.2599 0.9237 H 0 0 0 0 0 0 -3.4980 0.5558 1.3743 H 0 0 0 0 0 0 -2.9214 2.1070 1.9231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04599127 > -32.0869 > 0.000120917 > 1 > ZINC04599127-5659 $$$$ ZINC04606838 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4738 -4.4241 -1.4747 C 0 0 0 0 0 0 2.5464 -2.9955 -0.9335 C 0 0 1 0 0 0 2.3999 -2.2948 -1.7587 H 0 0 0 0 0 0 1.5154 -2.7147 0.1659 C 0 0 0 0 0 0 1.7950 -1.4036 0.7037 N 0 0 0 0 0 0 1.2156 -0.1815 0.4408 C 0 0 0 0 0 0 -0.0616 -0.0349 0.1212 N 0 0 0 0 0 0 -0.1491 1.3323 -0.0634 C 0 0 0 0 0 0 -1.2529 2.1400 -0.4110 C 0 0 0 0 0 0 -1.0976 3.5345 -0.5656 C 0 0 0 0 0 0 0.1644 4.1379 -0.3801 C 0 0 0 0 0 0 1.2805 3.3514 -0.0310 C 0 0 0 0 0 0 1.1163 1.9630 0.1321 C 0 0 0 0 0 0 1.9832 0.9251 0.4601 N 0 0 0 0 0 0 3.4149 1.0341 0.6997 C 0 0 0 0 0 0 4.1554 1.1557 -0.6306 C 0 0 0 0 0 0 4.5557 2.2641 -0.9769 O 0 0 0 0 0 0 4.3312 0.0289 -1.3463 N 0 0 0 0 0 0 4.9094 -0.1003 -2.6395 C 0 0 0 0 0 0 5.4773 -1.3429 -2.9848 C 0 0 0 0 0 0 6.0410 -1.5460 -4.2587 C 0 0 0 0 0 0 6.0382 -0.5075 -5.2227 C 0 0 0 0 0 0 5.4543 0.7325 -4.8802 C 0 0 0 0 0 0 4.8923 0.9337 -3.6049 C 0 0 0 0 0 0 5.4135 2.0223 -6.0291 Cl 0 0 0 0 0 0 6.5703 -0.6366 -6.4890 O 0 0 0 0 0 0 7.1842 -1.8662 -6.8439 C 0 0 0 0 0 0 3.8303 -2.7697 -0.3684 O 0 0 0 0 0 0 1.5000 -4.6150 -1.9275 H 0 0 0 0 0 0 3.2287 -4.5914 -2.2438 H 0 0 0 0 0 0 2.6222 -5.1652 -0.6889 H 0 0 0 0 0 0 1.5688 -3.4533 0.9665 H 0 0 0 0 0 0 0.5006 -2.7444 -0.2359 H 0 0 0 0 0 0 2.7737 -1.3406 0.9337 H 0 0 0 0 0 0 -2.2146 1.6743 -0.5612 H 0 0 0 0 0 0 -1.9494 4.1438 -0.8359 H 0 0 0 0 0 0 0.2769 5.2061 -0.5127 H 0 0 0 0 0 0 2.2546 3.8025 0.0951 H 0 0 0 0 0 0 3.6000 1.9232 1.3037 H 0 0 0 0 0 0 3.7837 0.1842 1.2726 H 0 0 0 0 0 0 4.0608 -0.8462 -0.9063 H 0 0 0 0 0 0 5.4940 -2.1533 -2.2708 H 0 0 0 0 0 0 6.4697 -2.5125 -4.4717 H 0 0 0 0 0 0 4.4436 1.8923 -3.3913 H 0 0 0 0 0 0 7.5625 -1.7967 -7.8637 H 0 0 0 0 0 0 8.0305 -2.0922 -6.1938 H 0 0 0 0 0 0 6.4716 -2.6914 -6.8129 H 0 0 0 0 0 0 3.9864 -3.4505 0.2729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04606838 > 2_S_28_4_1_3 > -44.227 > 9.33427e-05 > 1 > 2_S_28_4_1_3 > 2_S_28_4_1_3 > ZINC04606838-5660 $$$$ ZINC04620023 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -1.4158 0.6489 -1.9675 C 0 0 0 0 0 0 -0.1892 0.6614 -1.1692 N 0 0 0 0 0 0 0.7227 1.7422 -1.3035 C 0 0 0 0 0 0 1.8524 1.7364 -0.5591 C 0 0 0 0 0 0 2.1569 0.6670 0.3908 C 0 0 0 0 0 0 1.2268 -0.3055 0.4189 N 0 0 0 0 0 0 0.0792 -0.3676 -0.3056 C 0 0 0 0 0 0 -0.6760 -1.3271 -0.1645 O 0 0 0 0 0 0 3.1530 0.6631 1.1082 O 0 0 0 0 0 0 2.5761 2.8804 -0.8892 N 0 0 0 0 0 0 1.7963 3.5195 -1.7982 C 0 0 0 0 0 0 0.6624 2.8770 -2.1009 N 0 0 0 0 0 0 2.2265 5.0584 -2.5335 S 0 0 0 0 0 0 1.6055 6.1702 -1.3313 C 0 0 0 0 0 0 0.4254 6.7859 -1.5014 N 0 0 0 0 0 0 -0.1705 6.6438 -2.3002 H 0 0 0 0 0 0 0.2275 7.5972 -0.3998 C 0 0 0 0 0 0 -0.7967 8.4711 0.0048 C 0 0 0 0 0 0 -0.6612 9.1570 1.2287 C 0 0 0 0 0 0 0.4864 8.9640 2.0275 C 0 0 0 0 0 0 1.5085 8.0835 1.6110 C 0 0 0 0 0 0 1.3958 7.3859 0.3908 C 0 0 0 0 0 0 2.2551 6.4821 -0.2115 N 0 0 0 0 0 0 3.8809 3.2928 -0.3804 C 0 0 0 0 0 0 5.0109 2.5748 -1.1037 C 0 0 0 0 0 0 5.7934 1.6144 -0.4271 C 0 0 0 0 0 0 6.8366 0.9471 -1.0984 C 0 0 0 0 0 0 7.1076 1.2397 -2.4481 C 0 0 0 0 0 0 6.3360 2.2023 -3.1258 C 0 0 0 0 0 0 5.2920 2.8696 -2.4558 C 0 0 0 0 0 0 8.3840 0.4215 -3.2700 Cl 0 0 0 0 0 0 -1.4406 -0.2309 -2.6119 H 0 0 0 0 0 0 -2.2922 0.6173 -1.3189 H 0 0 0 0 0 0 -1.5086 1.5279 -2.6054 H 0 0 0 0 0 0 1.3925 -1.0695 1.0519 H 0 0 0 0 0 0 -1.6738 8.6186 -0.6071 H 0 0 0 0 0 0 -1.4377 9.8349 1.5584 H 0 0 0 0 0 0 0.5837 9.4949 2.9649 H 0 0 0 0 0 0 2.3870 7.9360 2.2197 H 0 0 0 0 0 0 4.0080 4.3683 -0.4991 H 0 0 0 0 0 0 3.9240 3.1074 0.6930 H 0 0 0 0 0 0 5.5963 1.3799 0.6095 H 0 0 0 0 0 0 7.4303 0.2099 -0.5782 H 0 0 0 0 0 0 6.5477 2.4286 -4.1605 H 0 0 0 0 0 0 4.7118 3.6090 -2.9879 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC04620023 > -38.5276 > 0.000107598 > 1 > ZINC04620023-5661 $$$$ ZINC04620040 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.5058 1.2907 -0.0205 C 0 0 0 0 0 0 -1.0564 1.6367 0.0203 C 0 0 0 0 0 0 0.0538 0.8548 0.1658 C 0 0 0 0 0 0 1.1620 1.7553 0.1199 C 0 0 0 0 0 0 0.7427 3.0100 -0.0358 N 0 0 0 0 0 0 -0.5996 2.9270 -0.0984 N 0 0 0 0 0 0 -1.1786 3.7472 -0.2288 H 0 0 0 0 0 0 2.5952 1.3972 0.2270 C 0 0 0 0 0 0 2.9571 0.1149 0.3913 N 0 0 0 0 0 0 4.3338 0.0889 0.4296 N 0 0 0 0 0 0 4.7090 1.3572 0.2881 C 0 0 0 0 0 0 3.6812 2.2183 0.1766 N 0 0 0 0 0 0 3.7894 3.6020 0.0222 N 0 0 0 0 0 0 3.3872 4.3527 0.9631 C 0 0 0 0 0 0 3.4358 5.8304 0.9429 C 0 0 0 0 0 0 3.9655 6.5349 -0.1612 C 0 0 0 0 0 0 4.0054 7.9433 -0.1658 C 0 0 0 0 0 0 3.5124 8.6774 0.9408 C 0 0 0 0 0 0 2.9840 7.9723 2.0392 C 0 0 0 0 0 0 2.9447 6.5643 2.0432 C 0 0 0 0 0 0 3.5094 10.0522 1.0247 O 0 0 0 0 0 0 4.0523 10.7972 -0.0588 C 0 0 0 0 0 0 3.9739 12.2953 0.1766 C 0 0 0 0 0 0 2.9680 12.8413 1.0027 C 0 0 0 0 0 0 2.8903 14.2339 1.2009 C 0 0 0 0 0 0 3.8144 15.0881 0.5688 C 0 0 0 0 0 0 4.8147 14.5492 -0.2632 C 0 0 0 0 0 0 4.8922 13.1564 -0.4610 C 0 0 0 0 0 0 6.4420 1.8823 0.2703 S 0 0 0 0 0 0 -3.0485 1.7903 0.7822 H 0 0 0 0 0 0 -2.9502 1.5874 -0.9708 H 0 0 0 0 0 0 -2.6519 0.2164 0.0954 H 0 0 0 0 0 0 0.0941 -0.2181 0.2844 H 0 0 0 0 0 0 2.9644 3.9085 1.8696 H 0 0 0 0 0 0 4.3453 5.9930 -1.0161 H 0 0 0 0 0 0 4.4193 8.4338 -1.0332 H 0 0 0 0 0 0 2.6050 8.5216 2.8887 H 0 0 0 0 0 0 2.5319 6.0514 2.9000 H 0 0 0 0 0 0 5.0974 10.5206 -0.2079 H 0 0 0 0 0 0 3.5079 10.5748 -0.9778 H 0 0 0 0 0 0 2.2543 12.1909 1.4880 H 0 0 0 0 0 0 2.1207 14.6457 1.8376 H 0 0 0 0 0 0 3.7548 16.1562 0.7210 H 0 0 0 0 0 0 5.5223 15.2043 -0.7504 H 0 0 0 0 0 0 5.6604 12.7503 -1.1029 H 0 0 0 0 0 0 6.9260 0.6405 0.3497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04620040 > 54.4687 > 4.43174e-05 > 1 > ZINC04620040-5662 $$$$ ZINC04620101 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0120 0.2172 0.8105 C 0 0 0 0 0 0 3.9632 -0.7317 0.4341 N 0 0 0 0 0 0 2.6155 -0.2896 0.3520 C 0 0 0 0 0 0 1.6552 -1.1807 0.0033 C 0 0 0 0 0 0 1.9666 -2.5768 -0.3037 C 0 0 0 0 0 0 3.2732 -2.8763 -0.1861 N 0 0 0 0 0 0 4.2813 -2.0358 0.1644 C 0 0 0 0 0 0 5.4320 -2.4641 0.2254 O 0 0 0 0 0 0 1.1206 -3.3979 -0.6476 O 0 0 0 0 0 0 0.4345 -0.5048 0.0039 N 0 0 0 0 0 0 0.7738 0.7657 0.3326 C 0 0 0 0 0 0 2.0689 0.9688 0.5679 N 0 0 0 0 0 0 -0.1778 1.7671 0.3874 N 0 0 0 0 0 0 -0.0724 3.1796 0.6992 C 0 0 0 0 0 0 -1.1654 4.0085 0.0417 C 0 0 0 0 0 0 -1.3883 3.8602 -1.3458 C 0 0 0 0 0 0 -2.3929 4.6032 -1.9942 C 0 0 0 0 0 0 -3.1798 5.5088 -1.2591 C 0 0 0 0 0 0 -2.9569 5.6712 0.1216 C 0 0 0 0 0 0 -1.9535 4.9291 0.7760 C 0 0 0 0 0 0 -1.7236 5.1715 2.4715 Cl 0 0 0 0 0 0 -0.9002 -1.0261 -0.2822 C 0 0 0 0 0 0 -1.3871 -0.5948 -1.6609 C 0 0 0 0 0 0 -0.7438 -1.1184 -2.8038 C 0 0 0 0 0 0 -1.1527 -0.7344 -4.0950 C 0 0 0 0 0 0 -2.2134 0.1761 -4.2543 C 0 0 0 0 0 0 -2.8665 0.6962 -3.1211 C 0 0 0 0 0 0 -2.4627 0.3135 -1.8272 C 0 0 0 0 0 0 -3.3023 0.9839 -0.4734 Cl 0 0 0 0 0 0 5.5227 -0.1181 1.7141 H 0 0 0 0 0 0 5.7526 0.3013 0.0142 H 0 0 0 0 0 0 4.6207 1.2160 1.0044 H 0 0 0 0 0 0 3.5391 -3.8259 -0.3832 H 0 0 0 0 0 0 -1.1232 1.4911 0.1601 H 0 0 0 0 0 0 -0.0804 3.2879 1.7829 H 0 0 0 0 0 0 0.8968 3.5477 0.3595 H 0 0 0 0 0 0 -0.7844 3.1691 -1.9171 H 0 0 0 0 0 0 -2.5569 4.4794 -3.0552 H 0 0 0 0 0 0 -3.9512 6.0818 -1.7528 H 0 0 0 0 0 0 -3.5581 6.3692 0.6854 H 0 0 0 0 0 0 -0.9080 -2.1122 -0.2255 H 0 0 0 0 0 0 -1.5682 -0.7029 0.5144 H 0 0 0 0 0 0 0.0703 -1.8206 -2.6925 H 0 0 0 0 0 0 -0.6523 -1.1398 -4.9632 H 0 0 0 0 0 0 -2.5290 0.4723 -5.2444 H 0 0 0 0 0 0 -3.6833 1.3927 -3.2423 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC04620101 > -42.0385 > 9.44272e-05 > 1 > ZINC04620101-5663 $$$$ ZINC04622525 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1165 3.1295 0.0137 C 0 0 0 0 0 0 -0.5321 2.4276 -0.2616 S 0 0 0 0 0 0 -0.1765 0.6699 -0.0038 C 0 0 0 0 0 0 -1.4569 -0.1733 -0.0990 C 0 0 0 0 0 0 -1.2106 -1.6881 0.0114 C 0 0 1 0 0 0 -0.6207 -1.8807 0.9100 H 0 0 0 0 0 0 -2.5025 -2.4445 0.1710 C 0 0 0 0 0 0 -3.2146 -2.8725 -0.8897 N 0 0 0 0 0 0 -2.9016 -2.8148 -1.8419 H 0 0 0 0 0 0 -4.3539 -3.4790 -0.3956 C 0 0 0 0 0 0 -5.4527 -4.1290 -0.9842 C 0 0 0 0 0 0 -6.4698 -4.6365 -0.1503 C 0 0 0 0 0 0 -6.3783 -4.4885 1.2505 C 0 0 0 0 0 0 -5.2693 -3.8334 1.8293 C 0 0 0 0 0 0 -4.2380 -3.3209 1.0163 C 0 0 0 0 0 0 -3.0769 -2.6474 1.3541 N 0 0 0 0 0 0 -0.4284 -2.1726 -1.1300 N 0 0 0 0 0 0 -0.1100 -3.4416 -1.4119 C 0 0 0 0 0 0 -0.3510 -4.3879 -0.6710 O 0 0 0 0 0 0 0.6710 -3.6416 -2.6791 C 0 0 0 0 0 0 0.4630 -2.8284 -3.8183 C 0 0 0 0 0 0 1.2017 -3.0500 -4.9990 C 0 0 0 0 0 0 2.1508 -4.0894 -5.0862 C 0 0 0 0 0 0 2.3348 -4.9131 -3.9361 C 0 0 0 0 0 0 1.6031 -4.6978 -2.7532 C 0 0 0 0 0 0 3.5507 -6.1433 -4.2750 S 0 0 0 0 0 0 3.7058 -5.4573 -5.8932 C 0 0 0 0 0 0 2.9355 -4.4051 -6.1902 N 0 0 0 0 0 0 1.8322 2.7239 -0.7015 H 0 0 0 0 0 0 1.0871 4.2128 -0.1063 H 0 0 0 0 0 0 1.4651 2.9059 1.0223 H 0 0 0 0 0 0 0.5560 0.3566 -0.7478 H 0 0 0 0 0 0 0.2846 0.5386 0.9761 H 0 0 0 0 0 0 -2.1250 0.1305 0.7091 H 0 0 0 0 0 0 -1.9909 0.0476 -1.0239 H 0 0 0 0 0 0 -5.5191 -4.2417 -2.0551 H 0 0 0 0 0 0 -7.3228 -5.1421 -0.5829 H 0 0 0 0 0 0 -7.1611 -4.8804 1.8853 H 0 0 0 0 0 0 -5.1923 -3.7185 2.8987 H 0 0 0 0 0 0 -0.0979 -1.4766 -1.7749 H 0 0 0 0 0 0 -0.2690 -2.0340 -3.8048 H 0 0 0 0 0 0 1.0460 -2.4295 -5.8681 H 0 0 0 0 0 0 1.7510 -5.3454 -1.8995 H 0 0 0 0 0 0 4.3839 -5.8455 -6.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 M END > ZINC04622525 > 5_S_17_7_4_6 > -42.6967 > 0.000104055 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC04622525-5664 $$$$ ZINC04622696 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1589 10.0688 0.6416 C 0 0 0 0 0 0 -1.3764 9.4116 0.9625 O 0 0 0 0 0 0 -1.3712 8.0437 1.1476 C 0 0 0 0 0 0 -0.2281 7.2424 0.8928 C 0 0 0 0 0 0 -0.2708 5.8452 1.0587 C 0 0 0 0 0 0 -1.4632 5.2133 1.4718 C 0 0 0 0 0 0 -2.5959 6.0077 1.7421 C 0 0 0 0 0 0 -2.5655 7.4120 1.5885 C 0 0 0 0 0 0 -3.7882 8.1831 1.8890 N 0 3 0 0 0 0 -4.8630 7.6834 1.5690 O 0 0 0 0 0 0 -3.6830 9.2567 2.4731 O 0 5 0 0 0 0 -1.5335 3.7277 1.6726 C 0 0 0 0 0 0 -2.2708 3.2419 2.5223 O 0 0 0 0 0 0 -0.7999 3.0026 0.8184 N 0 0 0 0 0 0 -0.6422 1.5454 0.8063 C 0 0 1 0 0 0 -1.6157 1.1176 0.5571 H 0 0 0 0 0 0 0.3728 1.1136 -0.2662 C 0 0 0 0 0 0 -0.0903 1.3947 -1.7037 C 0 0 0 0 0 0 1.2123 0.9958 -2.8978 S 0 0 0 0 0 0 0.3265 1.3018 -4.4497 C 0 0 0 0 0 0 -0.2692 1.0125 2.1635 C 0 0 0 0 0 0 0.5712 1.6750 2.9824 N 0 0 0 0 0 0 0.9383 2.5911 2.8004 H 0 0 0 0 0 0 0.7337 0.8956 4.1124 C 0 0 0 0 0 0 1.4524 1.0451 5.3114 C 0 0 0 0 0 0 1.3954 0.0147 6.2717 C 0 0 0 0 0 0 0.6286 -1.1443 6.0241 C 0 0 0 0 0 0 -0.0882 -1.2825 4.8153 C 0 0 0 0 0 0 -0.0497 -0.2642 3.8415 C 0 0 0 0 0 0 -0.6555 -0.1834 2.5996 N 0 0 0 0 0 0 0.2175 9.7579 -0.3337 H 0 0 0 0 0 0 -0.3338 11.1438 0.5980 H 0 0 0 0 0 0 0.6044 9.8910 1.4004 H 0 0 0 0 0 0 0.7025 7.6786 0.5634 H 0 0 0 0 0 0 0.6251 5.2713 0.8715 H 0 0 0 0 0 0 -3.5085 5.5351 2.0806 H 0 0 0 0 0 0 -0.2921 3.5163 0.1195 H 0 0 0 0 0 0 0.5467 0.0402 -0.1695 H 0 0 0 0 0 0 1.3360 1.5881 -0.0758 H 0 0 0 0 0 0 -0.9782 0.8031 -1.9314 H 0 0 0 0 0 0 -0.3616 2.4427 -1.8315 H 0 0 0 0 0 0 0.9813 1.1067 -5.2994 H 0 0 0 0 0 0 -0.5427 0.6485 -4.5305 H 0 0 0 0 0 0 -0.0084 2.3377 -4.5047 H 0 0 0 0 0 0 2.0369 1.9321 5.4991 H 0 0 0 0 0 0 1.9388 0.1106 7.2024 H 0 0 0 0 0 0 0.5877 -1.9311 6.7649 H 0 0 0 0 0 0 -0.6772 -2.1647 4.6207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04622696 > 15_S_14_21_17_16 > -16.3234 > 5.68915e-05 > 1 > 15_S_14_21_17_16 > 15_S_14_21_17_16 > ZINC04622696-5665 $$$$ ZINC04622737 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.3154 6.3880 -3.7083 C 0 0 0 0 0 0 -4.9608 5.0465 -3.4180 O 0 0 0 0 0 0 -4.6186 4.8541 -2.0571 C 0 0 0 0 0 0 -4.2900 3.3731 -1.8493 C 0 0 0 0 0 0 -3.8337 3.0683 -0.4126 C 0 0 0 0 0 0 -3.5211 1.6564 -0.2213 N 0 0 0 0 0 0 -4.4221 0.6096 -0.0372 C 0 0 0 0 0 0 -5.8844 0.6174 0.0157 C 0 0 0 0 0 0 -6.5587 1.6374 -0.1022 O 0 0 0 0 0 0 -6.4185 -0.6019 0.2099 N 0 0 0 0 0 0 -7.4222 -0.6551 0.2442 H 0 0 0 0 0 0 -5.7533 -1.7769 0.3686 C 0 0 0 0 0 0 -6.4004 -2.8133 0.5059 O 0 0 0 0 0 0 -4.3813 -1.7492 0.3419 N 0 0 0 0 0 0 -3.6994 -0.5212 0.1246 C 0 0 0 0 0 0 -2.3410 -0.2409 0.0718 N 0 0 0 0 0 0 -2.2915 1.0789 -0.1439 C 0 0 0 0 0 0 -1.0172 1.7781 -0.2476 C 0 0 0 0 0 0 -0.6747 2.4973 -1.4130 C 0 0 0 0 0 0 0.5613 3.1690 -1.4924 C 0 0 0 0 0 0 1.4602 3.1181 -0.4088 C 0 0 0 0 0 0 1.1266 2.3911 0.7502 C 0 0 0 0 0 0 -0.1083 1.7204 0.8290 C 0 0 0 0 0 0 2.2296 2.3254 2.0739 Cl 0 0 0 0 0 0 -3.5927 -2.9513 0.6407 C 0 0 0 0 0 0 -3.7202 -3.4053 2.0865 C 0 0 0 0 0 0 -3.1305 -2.6367 3.1115 C 0 0 0 0 0 0 -3.2476 -3.0404 4.4557 C 0 0 0 0 0 0 -3.9575 -4.2129 4.7793 C 0 0 0 0 0 0 -4.5503 -4.9808 3.7582 C 0 0 0 0 0 0 -4.4317 -4.5785 2.4137 C 0 0 0 0 0 0 -4.4902 7.0698 -3.4983 H 0 0 0 0 0 0 -5.5662 6.4802 -4.7651 H 0 0 0 0 0 0 -6.1849 6.7013 -3.1288 H 0 0 0 0 0 0 -5.4477 5.1488 -1.4113 H 0 0 0 0 0 0 -3.7580 5.4733 -1.7985 H 0 0 0 0 0 0 -3.5184 3.0770 -2.5586 H 0 0 0 0 0 0 -5.1704 2.7800 -2.0975 H 0 0 0 0 0 0 -4.6085 3.3529 0.3002 H 0 0 0 0 0 0 -2.9604 3.6690 -0.1571 H 0 0 0 0 0 0 -1.3524 2.5244 -2.2530 H 0 0 0 0 0 0 0.8233 3.7176 -2.3857 H 0 0 0 0 0 0 2.4099 3.6300 -0.4667 H 0 0 0 0 0 0 -0.3599 1.1567 1.7158 H 0 0 0 0 0 0 -3.9108 -3.7557 -0.0245 H 0 0 0 0 0 0 -2.5362 -2.7967 0.4197 H 0 0 0 0 0 0 -2.5834 -1.7376 2.8649 H 0 0 0 0 0 0 -2.7919 -2.4511 5.2380 H 0 0 0 0 0 0 -4.0486 -4.5228 5.8102 H 0 0 0 0 0 0 -5.0995 -5.8777 4.0053 H 0 0 0 0 0 0 -4.8998 -5.1655 1.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04622737 > -18.8919 > 5.17684e-05 > 1 > ZINC04622737-5666 $$$$ ZINC04623649 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9788 -6.2160 0.7293 C 0 0 0 0 0 0 -4.1852 -4.7838 -0.3750 S 0 0 0 0 0 0 -5.2128 -3.9186 0.2196 O 0 0 0 0 0 0 -4.3517 -5.3058 -1.7385 O 0 0 0 0 0 0 -2.6116 -3.9353 -0.2858 C 0 0 0 0 0 0 -1.5957 -4.2488 -1.2076 C 0 0 0 0 0 0 -0.3479 -3.6001 -1.1161 C 0 0 0 0 0 0 -0.1021 -2.6438 -0.1042 C 0 0 0 0 0 0 -1.1278 -2.3600 0.8266 C 0 0 0 0 0 0 -2.3799 -3.0004 0.7393 C 0 0 0 0 0 0 1.1993 -1.9542 -0.0291 C 0 0 0 0 0 0 2.3863 -2.7192 0.0112 C 0 0 0 0 0 0 3.6588 -2.1149 0.0925 C 0 0 0 0 0 0 3.7389 -0.7060 0.1334 C 0 0 0 0 0 0 2.5684 0.0723 0.0905 C 0 0 0 0 0 0 1.3039 -0.5397 -0.0010 C 0 0 0 0 0 0 0.1973 0.2716 -0.0572 O 0 0 0 0 0 0 -0.5090 0.3421 -1.2352 C 0 0 0 0 0 0 0.1385 0.3951 -2.4916 C 0 0 0 0 0 0 -0.6197 0.4596 -3.6771 C 0 0 0 0 0 0 -2.0254 0.4778 -3.6142 C 0 0 0 0 0 0 -2.6748 0.4368 -2.3668 C 0 0 0 0 0 0 -1.9192 0.3746 -1.1810 C 0 0 0 0 0 0 -2.5537 0.3420 0.0157 F 0 0 0 0 0 0 -2.7506 0.5396 -4.7549 F 0 0 0 0 0 0 4.8539 -2.9767 0.1267 C 0 0 0 0 0 0 6.1331 -2.5633 0.1388 C 0 0 0 0 0 0 7.2278 -3.4045 0.1696 N 0 0 0 0 0 0 8.4509 -2.7868 0.4623 O 0 0 0 0 0 0 -3.7670 -5.8582 1.7343 H 0 0 0 0 0 0 -4.9071 -6.7833 0.7236 H 0 0 0 0 0 0 -3.1622 -6.8319 0.3602 H 0 0 0 0 0 0 -1.7851 -4.9732 -1.9869 H 0 0 0 0 0 0 0.4222 -3.8284 -1.8390 H 0 0 0 0 0 0 -0.9600 -1.6276 1.6039 H 0 0 0 0 0 0 -3.1673 -2.7679 1.4422 H 0 0 0 0 0 0 2.3125 -3.7966 -0.0115 H 0 0 0 0 0 0 4.6906 -0.2021 0.2030 H 0 0 0 0 0 0 2.6388 1.1496 0.1230 H 0 0 0 0 0 0 1.2167 0.3830 -2.5512 H 0 0 0 0 0 0 -0.1269 0.4956 -4.6376 H 0 0 0 0 0 0 -3.7529 0.4534 -2.3179 H 0 0 0 0 0 0 4.6631 -4.0400 0.1469 H 0 0 0 0 0 0 6.3975 -1.5159 0.1118 H 0 0 0 0 0 0 7.1624 -4.3467 0.5392 H 0 0 0 0 0 0 8.9253 -2.7287 -0.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04623649 > 0.181456 > 6.88412e-05 > 1 > ZINC04623649-5667 $$$$ ZINC04627258 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.8215 -7.3548 -1.5523 C 0 0 0 0 0 0 9.6916 -6.9809 -2.3264 O 0 0 0 0 0 0 9.2266 -5.6885 -2.2155 C 0 0 0 0 0 0 9.7598 -4.7228 -1.3259 C 0 0 0 0 0 0 9.2205 -3.4225 -1.2818 C 0 0 0 0 0 0 8.1421 -3.0738 -2.1156 C 0 0 0 0 0 0 7.5902 -4.0261 -2.9937 C 0 0 0 0 0 0 8.1475 -5.3240 -3.0461 C 0 0 0 0 0 0 6.5188 -3.6606 -3.8161 N 0 0 0 0 0 0 5.3402 -4.1241 -3.5645 C 0 0 0 0 0 0 4.3055 -3.7498 -4.3994 N 0 0 0 0 0 0 2.9957 -3.7437 -4.0853 C 0 0 0 0 0 0 1.8616 -3.6920 -3.8596 N 0 0 0 0 0 0 5.0689 -4.9710 -2.4969 N 0 0 0 0 0 0 4.0002 -5.6582 -2.0666 C 0 0 0 0 0 0 3.3593 -6.7205 -2.7653 C 0 0 0 0 0 0 2.3188 -7.1346 -1.9754 C 0 0 0 0 0 0 2.3266 -6.3504 -0.8326 N 0 0 0 0 0 0 3.3589 -5.4524 -0.8821 C 0 0 0 0 0 0 3.4678 -4.5445 0.2878 C 0 0 0 0 0 0 2.0996 -5.0360 1.3880 S 0 0 0 0 0 0 1.4559 -6.3615 0.3168 C 0 0 1 0 0 0 1.5601 -7.3228 0.8217 H 0 0 0 0 0 0 0.0059 -6.0897 -0.0512 C 0 0 0 0 0 0 -1.0299 -6.8536 0.5172 C 0 0 0 0 0 0 -2.3582 -6.5746 0.1525 C 0 0 0 0 0 0 -2.5992 -5.5369 -0.7640 C 0 0 0 0 0 0 -1.6163 -4.7974 -1.3100 N 0 0 0 0 0 0 -0.3434 -5.0679 -0.9573 C 0 0 0 0 0 0 10.6112 -7.2908 -0.4839 H 0 0 0 0 0 0 11.0834 -8.3891 -1.7749 H 0 0 0 0 0 0 11.6890 -6.7370 -1.7887 H 0 0 0 0 0 0 10.5865 -4.9518 -0.6715 H 0 0 0 0 0 0 9.6379 -2.6875 -0.6097 H 0 0 0 0 0 0 7.7364 -2.0727 -2.0819 H 0 0 0 0 0 0 7.7422 -6.0532 -3.7327 H 0 0 0 0 0 0 4.5821 -3.2173 -5.2087 H 0 0 0 0 0 0 5.8641 -5.1013 -1.8874 H 0 0 0 0 0 0 3.6230 -7.1253 -3.7320 H 0 0 0 0 0 0 1.5716 -7.9015 -2.1216 H 0 0 0 0 0 0 4.4273 -4.6636 0.7907 H 0 0 0 0 0 0 3.3581 -3.5035 -0.0168 H 0 0 0 0 0 0 -0.8137 -7.6427 1.2224 H 0 0 0 0 0 0 -3.1801 -7.1393 0.5669 H 0 0 0 0 0 0 -3.6075 -5.2945 -1.0657 H 0 0 0 0 0 0 0.4153 -4.4481 -1.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC04627258 > 22_S_21_18_24_23 > -41.4349 > 5.77688e-05 > 1 > 22_S_21_18_24_23 > 22_S_21_18_24_23 > ZINC04627258-5668 $$$$ ZINC04627318 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.7803 -0.0724 0.6778 C 0 0 0 0 0 0 -3.5919 -0.9604 0.3762 C 0 0 0 0 0 0 -3.7223 -2.2834 0.1778 C 0 0 0 0 0 0 -2.3738 -0.2809 0.3309 N 0 0 0 0 0 0 -1.1946 -0.9496 0.1706 N 0 0 0 0 0 0 -0.1654 -0.1959 -0.0572 C 0 0 0 0 0 0 -0.2308 1.1733 -0.2869 N 0 0 0 0 0 0 0.9001 1.8429 -0.5092 C 0 0 0 0 0 0 0.9274 3.0438 -0.7635 O 0 0 0 0 0 0 2.1650 0.9956 -0.4331 C 0 0 1 0 0 0 2.7222 1.3114 0.4490 H 0 0 0 0 0 0 1.5696 -0.6859 -0.1793 S 0 0 0 0 0 0 3.0359 1.1400 -1.6970 C 0 0 0 0 0 0 4.3820 0.4476 -1.5702 C 0 0 0 0 0 0 5.4500 1.0930 -0.9150 C 0 0 0 0 0 0 6.6995 0.4545 -0.7922 C 0 0 0 0 0 0 6.8978 -0.8435 -1.3260 C 0 0 0 0 0 0 5.8239 -1.4788 -1.9803 C 0 0 0 0 0 0 4.5748 -0.8420 -2.1050 C 0 0 0 0 0 0 8.0821 -1.5441 -1.2517 O 0 0 0 0 0 0 9.1913 -0.9320 -0.6060 C 0 0 0 0 0 0 10.4172 -1.8255 -0.5963 C 0 0 0 0 0 0 10.3186 -3.2167 -0.7892 C 0 0 0 0 0 0 11.4931 -3.9886 -0.7495 C 0 0 0 0 0 0 12.7170 -3.3395 -0.5148 C 0 0 0 0 0 0 12.8196 -2.0107 -0.3214 N 0 0 0 0 0 0 11.6912 -1.2758 -0.3616 C 0 0 0 0 0 0 -5.5022 -0.1237 -0.1379 H 0 0 0 0 0 0 -5.2755 -0.4079 1.5897 H 0 0 0 0 0 0 -4.4982 0.9721 0.8129 H 0 0 0 0 0 0 -4.6898 -2.7602 0.2262 H 0 0 0 0 0 0 -2.8713 -2.9139 -0.0354 H 0 0 0 0 0 0 -2.3269 0.7048 0.5594 H 0 0 0 0 0 0 -1.1105 1.6444 -0.3931 H 0 0 0 0 0 0 2.5049 0.7515 -2.5672 H 0 0 0 0 0 0 3.2174 2.1957 -1.9068 H 0 0 0 0 0 0 5.3172 2.0832 -0.5032 H 0 0 0 0 0 0 7.4892 0.9850 -0.2833 H 0 0 0 0 0 0 5.9624 -2.4683 -2.3909 H 0 0 0 0 0 0 3.7663 -1.3528 -2.6081 H 0 0 0 0 0 0 9.4460 -0.0002 -1.1140 H 0 0 0 0 0 0 8.9397 -0.6965 0.4293 H 0 0 0 0 0 0 9.3628 -3.6891 -0.9635 H 0 0 0 0 0 0 11.4584 -5.0578 -0.8957 H 0 0 0 0 0 0 13.6378 -3.9028 -0.4781 H 0 0 0 0 0 0 11.8100 -0.2146 -0.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC04627318 > 10_S_12_8_13_11 > -45.9775 > 5.83482e-05 > 1 > 10_S_12_8_13_11 > 10_S_12_8_13_11 > ZINC04627318-5669 $$$$ ZINC04628152 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.6394 4.3585 -2.3712 C 0 0 0 0 0 0 3.9659 5.6793 -1.6985 C 0 0 0 0 0 0 4.1784 5.9196 -0.3844 C 0 0 0 0 0 0 4.5497 7.2696 0.0796 C 0 0 0 0 0 0 3.9363 7.8283 1.2242 C 0 0 0 0 0 0 4.2830 9.1201 1.6648 C 0 0 0 0 0 0 5.2454 9.8694 0.9646 C 0 0 0 0 0 0 5.8602 9.3262 -0.1799 C 0 0 0 0 0 0 5.5106 8.0344 -0.6195 C 0 0 0 0 0 0 5.5736 11.1182 1.4008 O 0 0 0 0 0 0 4.1145 4.9892 0.6452 N 0 0 0 0 0 0 3.4353 3.7830 0.5489 N 0 0 0 0 0 0 3.0465 3.1176 1.6416 C 0 0 0 0 0 0 3.2888 3.5353 2.7736 O 0 0 0 0 0 0 2.2833 1.8079 1.4492 C 0 0 0 0 0 0 1.8918 1.3980 -0.2880 S 0 0 0 0 0 0 1.0292 -0.1191 -0.0367 C 0 0 0 0 0 0 0.8574 -0.6747 1.1613 N 0 0 0 0 0 0 0.1453 -1.8178 0.8621 C 0 0 0 0 0 0 -0.3446 -2.8352 1.7080 C 0 0 0 0 0 0 -1.0580 -3.9286 1.1718 C 0 0 0 0 0 0 -1.2897 -4.0175 -0.2170 C 0 0 0 0 0 0 -0.8091 -3.0122 -1.0803 C 0 0 0 0 0 0 -0.0982 -1.9242 -0.5375 C 0 0 0 0 0 0 0.4977 -0.7929 -1.0832 N 0 0 0 0 0 0 0.5413 -0.4117 -2.4843 C 0 0 0 0 0 0 2.5674 4.1630 -2.3338 H 0 0 0 0 0 0 3.9395 4.3996 -3.4184 H 0 0 0 0 0 0 4.1790 3.5269 -1.9191 H 0 0 0 0 0 0 4.0157 6.5164 -2.3809 H 0 0 0 0 0 0 3.1846 7.2726 1.7660 H 0 0 0 0 0 0 3.8069 9.5378 2.5401 H 0 0 0 0 0 0 6.6015 9.8881 -0.7282 H 0 0 0 0 0 0 5.9953 7.6250 -1.4936 H 0 0 0 0 0 0 6.2335 11.5439 0.8765 H 0 0 0 0 0 0 4.3065 5.2849 1.5974 H 0 0 0 0 0 0 3.2199 3.4621 -0.3854 H 0 0 0 0 0 0 1.3565 1.8675 2.0205 H 0 0 0 0 0 0 2.8762 1.0026 1.8837 H 0 0 0 0 0 0 -0.1660 -2.7647 2.7700 H 0 0 0 0 0 0 -1.4292 -4.7030 1.8297 H 0 0 0 0 0 0 -1.8379 -4.8601 -0.6181 H 0 0 0 0 0 0 -0.9846 -3.0768 -2.1430 H 0 0 0 0 0 0 1.5783 -0.3410 -2.8143 H 0 0 0 0 0 0 0.0263 -1.1486 -3.0999 H 0 0 0 0 0 0 0.0579 0.5568 -2.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04628152 > -19.247 > 8.20173e-05 > 1 > ZINC04628152-5670 $$$$ ZINC04628236 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.9549 -0.8626 -1.7947 C 0 0 0 0 0 0 3.2344 -1.0326 -3.1649 C 0 0 0 0 0 0 3.7213 0.0484 -3.9368 C 0 0 0 0 0 0 3.9238 1.2957 -3.3110 C 0 0 0 0 0 0 3.6454 1.4669 -1.9414 C 0 0 0 0 0 0 3.1578 0.3883 -1.1758 C 0 0 0 0 0 0 2.8588 0.5745 0.3027 C 0 0 0 0 0 0 1.7067 1.5311 0.5577 C 0 0 0 0 0 0 0.4052 1.2216 0.1208 C 0 0 0 0 0 0 -0.6289 2.1391 0.3740 C 0 0 0 0 0 0 -0.4369 3.3026 1.0242 N 0 0 0 0 0 0 0.8088 3.5973 1.4412 C 0 0 0 0 0 0 1.9107 2.7488 1.2342 C 0 0 0 0 0 0 4.0089 -0.0482 -5.2516 N 0 0 0 0 0 0 3.8814 -1.1393 -6.1077 C 0 0 0 0 0 0 4.2259 -1.1998 -7.4207 C 0 0 0 0 0 0 4.0181 -2.4579 -8.1663 C 0 0 0 0 0 0 3.6467 -3.4899 -7.6068 O 0 0 0 0 0 0 4.1920 -2.4565 -9.5420 N 0 0 0 0 0 0 4.7130 -1.4211 -10.1097 C 0 0 0 0 0 0 5.2019 -0.2759 -9.4450 N 0 0 0 0 0 0 4.8273 -0.0605 -8.1517 C 0 0 0 0 0 0 5.0160 1.0361 -7.6116 O 0 0 0 0 0 0 6.0917 0.6771 -10.1750 C 0 0 0 0 0 0 7.4141 1.0129 -9.4365 C 0 0 0 0 0 0 8.3168 1.9002 -10.3100 C 0 0 0 0 0 0 7.5826 3.1816 -10.7402 C 0 0 0 0 0 0 6.2649 2.8595 -11.4656 C 0 0 0 0 0 0 5.3551 1.9666 -10.6052 C 0 0 0 0 0 0 4.7193 -1.4595 -11.9324 S 0 0 0 0 0 0 2.5820 -1.7009 -1.2247 H 0 0 0 0 0 0 3.0673 -2.0056 -3.5978 H 0 0 0 0 0 0 4.2932 2.1363 -3.8803 H 0 0 0 0 0 0 3.8011 2.4327 -1.4825 H 0 0 0 0 0 0 3.7606 0.9355 0.7985 H 0 0 0 0 0 0 2.6220 -0.3858 0.7621 H 0 0 0 0 0 0 0.2000 0.3046 -0.4120 H 0 0 0 0 0 0 -1.6372 1.9322 0.0467 H 0 0 0 0 0 0 0.9320 4.5384 1.9565 H 0 0 0 0 0 0 2.8883 3.0386 1.5895 H 0 0 0 0 0 0 4.3860 0.7900 -5.6887 H 0 0 0 0 0 0 3.4484 -2.0070 -5.6356 H 0 0 0 0 0 0 6.4640 0.2156 -11.0861 H 0 0 0 0 0 0 7.2327 1.5398 -8.5002 H 0 0 0 0 0 0 7.9437 0.0957 -9.1758 H 0 0 0 0 0 0 8.6395 1.3467 -11.1929 H 0 0 0 0 0 0 9.2235 2.1591 -9.7619 H 0 0 0 0 0 0 8.2261 3.7804 -11.3860 H 0 0 0 0 0 0 7.3742 3.7944 -9.8617 H 0 0 0 0 0 0 6.4802 2.3610 -12.4117 H 0 0 0 0 0 0 5.7447 3.7843 -11.7176 H 0 0 0 0 0 0 4.4544 1.7178 -11.1676 H 0 0 0 0 0 0 5.0256 2.5290 -9.7306 H 0 0 0 0 0 0 4.1586 -2.6659 -12.0538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04628236 > 23.1173 > 9.64238e-05 > 1 > ZINC04628236-5671 $$$$ ZINC04633671 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.0136 5.0010 2.1067 C 0 0 0 0 0 0 0.8840 5.1684 0.8722 C 0 0 0 0 0 0 1.1639 6.4718 0.4100 C 0 0 0 0 0 0 1.9558 6.6695 -0.7361 C 0 0 0 0 0 0 2.4745 5.5639 -1.4330 C 0 0 0 0 0 0 2.2050 4.2592 -0.9814 C 0 0 0 0 0 0 1.4145 4.0513 0.1729 C 0 0 0 0 0 0 1.1748 2.7151 0.6132 N 0 0 0 0 0 0 0.2129 1.9779 0.0055 C 0 0 0 0 0 0 -0.4886 2.4229 -0.9097 O 0 0 0 0 0 0 -0.0120 0.5044 0.4414 C 0 0 2 0 0 0 -1.4741 0.1137 0.2573 C 0 0 0 0 0 0 -3.3175 -1.5029 0.0885 C 0 0 0 0 0 0 -3.5048 -2.3412 -1.1828 C 0 0 0 0 0 0 -4.9442 -2.6868 -1.3957 C 0 0 0 0 0 0 -5.5376 -3.9055 -1.1764 C 0 0 0 0 0 0 -6.8868 -3.8055 -1.4716 N 0 0 0 0 0 0 -7.5388 -4.5752 -1.3996 H 0 0 0 0 0 0 -7.2054 -2.5341 -1.8991 C 0 0 0 0 0 0 -5.9805 -1.8051 -1.8682 C 0 0 0 0 0 0 -6.0227 -0.4505 -2.2766 C 0 0 0 0 0 0 -7.2315 0.1492 -2.6864 C 0 0 0 0 0 0 -8.4269 -0.5949 -2.6992 C 0 0 0 0 0 0 -8.4143 -1.9452 -2.3045 C 0 0 0 0 0 0 0.4621 0.3387 1.9164 C 0 0 0 0 0 0 -0.0632 -0.5239 2.6211 O 0 0 0 0 0 0 1.5523 1.0782 2.3481 N 0 0 0 0 0 0 1.8699 2.1575 1.7038 C 0 0 0 0 0 0 3.3505 3.0478 2.2748 S 0 0 0 0 0 0 0.6071 4.6489 2.9504 H 0 0 0 0 0 0 -0.4430 5.9483 2.3966 H 0 0 0 0 0 0 -0.7937 4.2932 1.9211 H 0 0 0 0 0 0 0.7714 7.3342 0.9302 H 0 0 0 0 0 0 2.1634 7.6722 -1.0825 H 0 0 0 0 0 0 3.0802 5.7195 -2.3146 H 0 0 0 0 0 0 2.6140 3.4229 -1.5295 H 0 0 0 0 0 0 -2.1931 0.9077 0.0597 H 0 0 0 0 0 0 0.6082 -0.1307 -0.1922 H 0 0 0 0 0 0 -3.6308 -2.0614 0.9726 H 0 0 0 0 0 0 -3.9282 -0.5986 0.0428 H 0 0 0 0 0 0 -3.1347 -1.7896 -2.0484 H 0 0 0 0 0 0 -2.9070 -3.2516 -1.1260 H 0 0 0 0 0 0 -5.1165 -4.8428 -0.8349 H 0 0 0 0 0 0 -5.1184 0.1357 -2.2917 H 0 0 0 0 0 0 -7.2460 1.1840 -3.0020 H 0 0 0 0 0 0 -9.3511 -0.1315 -3.0184 H 0 0 0 0 0 0 -9.3287 -2.5197 -2.3198 H 0 0 0 0 0 0 3.6579 2.2264 3.2826 H 0 0 0 0 0 0 -1.9084 -1.1116 0.2989 N 0 3 0 0 0 0 -1.2770 -1.8746 0.5425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 11 38 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04633671 > 11_R_9_25_12_38 > 85.6065 > 0.000131891 > 1 > 11_R_9_25_12_38 > 11_R_9_25_12_38 > ZINC04633671-5672 $$$$ ZINC04633811 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.5833 0.4846 6.4261 C 0 0 0 0 0 0 -1.3667 0.5196 5.5574 C 0 0 0 0 0 0 -0.0587 0.3478 5.9100 C 0 0 0 0 0 0 0.7152 0.4673 4.7746 N 0 0 0 0 0 0 2.0558 0.3917 4.5695 C 0 0 0 0 0 0 2.5490 0.5585 3.2951 C 0 0 0 0 0 0 1.7056 0.8048 2.1731 C 0 0 0 0 0 0 0.3441 0.8825 2.4201 C 0 0 0 0 0 0 -0.1986 0.7152 3.7263 C 0 0 0 0 0 0 -1.4551 0.7521 4.1887 N 0 0 0 0 0 0 -0.5043 1.1588 1.4081 N 0 0 0 0 0 0 -0.1460 1.3295 0.0078 C 0 0 2 0 0 0 -0.2354 0.3415 -0.4469 H 0 0 0 0 0 0 1.3232 1.7996 -0.1327 C 0 0 1 0 0 0 1.3928 2.8513 0.1502 H 0 0 0 0 0 0 2.2621 0.9637 0.7612 C 0 0 1 0 0 0 2.3181 -0.0438 0.3419 H 0 0 0 0 0 0 3.5389 1.5974 0.7660 O 0 0 0 0 0 0 4.6216 0.7062 0.5332 C 0 0 0 0 0 0 5.9248 1.3953 0.9469 C 0 0 0 0 0 0 6.0021 1.3947 2.3643 O 0 0 0 0 0 0 7.1541 2.0640 2.8475 C 0 0 0 0 0 0 1.7677 1.6168 -1.4648 O 0 0 0 0 0 0 -1.1188 2.2582 -0.7108 C 0 0 0 0 0 0 -1.6657 3.3880 -0.0601 C 0 0 0 0 0 0 -2.5614 4.2366 -0.7397 C 0 0 0 0 0 0 -2.9135 3.9648 -2.0756 C 0 0 0 0 0 0 -2.3671 2.8455 -2.7321 C 0 0 0 0 0 0 -1.4724 1.9966 -2.0515 C 0 0 0 0 0 0 0.6163 0.0053 7.6580 Br 0 0 0 0 0 0 -2.5530 1.2784 7.1724 H 0 0 0 0 0 0 -3.4962 0.6111 5.8438 H 0 0 0 0 0 0 -2.6574 -0.4644 6.9569 H 0 0 0 0 0 0 2.6721 0.2082 5.4438 H 0 0 0 0 0 0 3.6253 0.5158 3.1464 H 0 0 0 0 0 0 -1.4895 1.2092 1.6432 H 0 0 0 0 0 0 4.5098 -0.2281 1.0863 H 0 0 0 0 0 0 4.6455 0.4541 -0.5278 H 0 0 0 0 0 0 6.7760 0.8469 0.5407 H 0 0 0 0 0 0 5.9637 2.4098 0.5469 H 0 0 0 0 0 0 8.0681 1.5906 2.4862 H 0 0 0 0 0 0 7.1584 3.1118 2.5439 H 0 0 0 0 0 0 7.1669 2.0311 3.9370 H 0 0 0 0 0 0 2.6446 1.9687 -1.5000 H 0 0 0 0 0 0 -1.3983 3.6073 0.9637 H 0 0 0 0 0 0 -2.9773 5.0965 -0.2350 H 0 0 0 0 0 0 -3.5997 4.6160 -2.5972 H 0 0 0 0 0 0 -2.6310 2.6383 -3.7589 H 0 0 0 0 0 0 -1.0467 1.1450 -2.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04633811 > 12_S_11_14_24_13 > 14_S_23_16_12_15 > 16_S_18_14_7_17 > 48.858 > 9.18411e-05 > 1 > 12_S_11_14_24_13 > 14_S_23_16_12_15 > 16_S_18_14_7_17 > 12_S_11_14_24_13 > 14_S_23_16_12_15 > 16_S_18_14_7_17 > ZINC04633811-5673 $$$$ ZINC04638655 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.5283 4.0614 1.7115 C 0 0 0 0 0 0 3.0280 3.9039 1.9019 C 0 0 0 0 0 0 2.3340 4.8433 2.2895 O 0 0 0 0 0 0 2.5987 2.6648 1.5864 O 0 0 0 0 0 0 1.2998 2.2991 1.8482 C 0 0 0 0 0 0 1.0559 1.4588 2.9549 C 0 0 0 0 0 0 -0.2483 1.0188 3.2465 C 0 0 0 0 0 0 -1.3175 1.4036 2.4181 C 0 0 0 0 0 0 -1.0819 2.2255 1.3001 C 0 0 0 0 0 0 0.2249 2.6855 1.0070 C 0 0 0 0 0 0 0.5034 3.4885 -0.1325 N 0 0 0 0 0 0 -0.2721 4.4470 -0.6674 C 0 0 0 0 0 0 -1.4138 4.7035 -0.2947 O 0 0 0 0 0 0 0.3203 5.2470 -1.8257 C 0 0 0 0 0 0 1.4718 6.1645 -1.3591 C 0 0 1 0 0 0 1.3924 6.4014 -0.2961 H 0 0 0 0 0 0 2.8320 5.5229 -1.6150 C 0 0 0 0 0 0 3.0801 4.3724 -1.2584 O 0 0 0 0 0 0 3.7012 6.2937 -2.2687 N 0 0 0 0 0 0 3.2786 7.5234 -2.7270 C 0 0 0 0 0 0 4.1060 8.2775 -3.3691 N 0 0 0 0 0 0 3.6100 9.5031 -3.8066 C 0 0 0 0 0 0 3.1139 9.6355 -5.1215 C 0 0 0 0 0 0 2.6228 10.8763 -5.5722 C 0 0 0 0 0 0 2.6345 11.9927 -4.7150 C 0 0 0 0 0 0 3.1417 11.8699 -3.4077 C 0 0 0 0 0 0 3.6333 10.6300 -2.9553 C 0 0 0 0 0 0 2.0328 13.5112 -5.2679 Cl 0 0 0 0 0 0 1.5348 7.7208 -2.2656 S 0 0 0 0 0 0 4.8104 5.1112 1.7860 H 0 0 0 0 0 0 5.0645 3.5004 2.4761 H 0 0 0 0 0 0 4.8248 3.6898 0.7309 H 0 0 0 0 0 0 1.8763 1.1529 3.5872 H 0 0 0 0 0 0 -0.4275 0.3830 4.1016 H 0 0 0 0 0 0 -2.3206 1.0649 2.6342 H 0 0 0 0 0 0 -1.9181 2.4918 0.6701 H 0 0 0 0 0 0 1.4600 3.4513 -0.4678 H 0 0 0 0 0 0 0.6312 4.5640 -2.6178 H 0 0 0 0 0 0 -0.4816 5.8507 -2.2523 H 0 0 0 0 0 0 4.6305 5.9640 -2.4723 H 0 0 0 0 0 0 3.1069 8.7858 -5.7887 H 0 0 0 0 0 0 2.2393 10.9743 -6.5769 H 0 0 0 0 0 0 3.1556 12.7291 -2.7537 H 0 0 0 0 0 0 4.0268 10.5477 -1.9525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04638655 > 15_S_29_17_14_16 > -39.5587 > 9.82478e-05 > 1 > 15_S_29_17_14_16 > 15_S_29_17_14_16 > ZINC04638655-5674 $$$$ ZINC04638699 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9697 -0.2398 -0.8895 C 0 0 0 0 0 0 -2.7137 0.5521 -0.7224 C 0 0 0 0 0 0 -2.4376 1.8531 -0.3798 C 0 0 0 0 0 0 -1.0155 1.9652 -0.3899 C 0 0 0 0 0 0 -0.5355 0.7386 -0.7494 C 0 0 0 0 0 0 -1.5576 -0.1317 -0.9564 O 0 0 0 0 0 0 -3.4809 2.8509 -0.0530 C 0 0 0 0 0 0 -4.5869 2.5110 0.3655 O 0 0 0 0 0 0 -3.1255 4.1266 -0.2790 N 0 0 0 0 0 0 -3.8793 5.3142 -0.0736 C 0 0 0 0 0 0 -3.1712 6.5146 0.1430 C 0 0 0 0 0 0 -3.8651 7.7231 0.3430 C 0 0 0 0 0 0 -5.2730 7.7436 0.3225 C 0 0 0 0 0 0 -5.9993 6.5550 0.0899 C 0 0 0 0 0 0 -5.2927 5.3489 -0.1189 C 0 0 0 0 0 0 -7.4735 6.5521 0.0708 C 0 0 0 0 0 0 -8.0472 5.8595 -0.8593 N 0 0 0 0 0 0 -9.4366 5.7655 -0.7660 N 0 0 2 0 0 0 -10.1315 4.2293 -0.4225 S 0 0 0 0 0 0 -11.5510 4.4679 -0.1253 O 0 0 0 0 0 0 -9.7327 3.3208 -1.5071 O 0 0 0 0 0 0 -9.2954 3.7383 1.0869 C 0 0 0 0 0 0 -8.0980 2.9984 1.0160 C 0 0 0 0 0 0 -7.4233 2.6472 2.2027 C 0 0 0 0 0 0 -7.9505 3.0295 3.4525 C 0 0 0 0 0 0 -9.1542 3.7606 3.5194 C 0 0 0 0 0 0 -9.8300 4.1172 2.3342 C 0 0 0 0 0 0 -7.1212 2.6069 4.9036 Cl 0 0 0 0 0 0 -8.1912 7.3087 1.1761 C 0 0 0 0 0 0 -3.7620 -1.2306 -1.2939 H 0 0 0 0 0 0 -4.4750 -0.3648 0.0682 H 0 0 0 0 0 0 -4.6578 0.2642 -1.5682 H 0 0 0 0 0 0 -0.4135 2.8303 -0.1557 H 0 0 0 0 0 0 0.4540 0.3276 -0.8920 H 0 0 0 0 0 0 -2.1722 4.2445 -0.5784 H 0 0 0 0 0 0 -2.0910 6.5193 0.1677 H 0 0 0 0 0 0 -3.3160 8.6378 0.5140 H 0 0 0 0 0 0 -5.7868 8.6814 0.4736 H 0 0 0 0 0 0 -5.8566 4.4488 -0.3141 H 0 0 0 0 0 0 -9.8728 6.1295 -1.6115 H 0 0 0 0 0 0 -7.6935 2.7199 0.0531 H 0 0 0 0 0 0 -6.4976 2.0915 2.1514 H 0 0 0 0 0 0 -9.5552 4.0489 4.4800 H 0 0 0 0 0 0 -10.7497 4.6828 2.3714 H 0 0 0 0 0 0 -7.9363 8.3670 1.1503 H 0 0 0 0 0 0 -9.2779 7.2556 1.1377 H 0 0 0 0 0 0 -7.8896 6.9199 2.1487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04638699 > 13.2236 > 8.8493e-05 > 1 > 18_R_19_17_40 > 18_R_19_17_40 > ZINC04638699-5675 $$$$ ZINC03890147 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6118 -5.2459 -6.1529 C 0 0 0 0 0 0 1.6812 -3.8219 -5.6430 C 0 0 0 0 0 0 1.7477 -2.7600 -6.4789 C 0 0 0 0 0 0 1.8200 -1.4055 -5.9394 C 0 0 0 0 0 0 1.8812 -0.3854 -6.6192 O 0 0 0 0 0 0 1.8148 -1.3306 -4.5932 N 0 0 0 0 0 0 1.9001 -0.3972 -4.2275 H 0 0 0 0 0 0 1.7444 -2.4484 -3.7518 C 0 0 0 0 0 0 1.6713 -3.6415 -4.2558 N 0 0 0 0 0 0 1.7505 -2.1340 -2.3960 N 0 0 0 0 0 0 1.8418 -2.8803 -1.2173 C 0 0 0 0 0 0 1.3883 -2.5100 -0.0632 N 0 0 0 0 0 0 0.7758 -1.2592 0.0195 C 0 0 0 0 0 0 -0.5781 -1.0947 -0.3395 C 0 0 0 0 0 0 -1.1750 0.1783 -0.2767 C 0 0 0 0 0 0 -0.4411 1.3004 0.1553 C 0 0 0 0 0 0 0.9135 1.1265 0.5328 C 0 0 0 0 0 0 1.5136 -0.1457 0.4681 C 0 0 0 0 0 0 -1.1055 2.5063 0.1808 O 0 0 0 0 0 0 -0.4114 3.6442 0.6713 C 0 0 0 0 0 0 2.4608 -4.1229 -1.2840 N 0 0 0 0 0 0 3.7204 -4.3510 -1.6940 C 0 0 0 0 0 0 4.4806 -3.4906 -2.1423 O 0 0 0 0 0 0 4.1482 -5.7867 -1.6351 C 0 0 0 0 0 0 3.7728 -6.6204 -0.5548 C 0 0 0 0 0 0 4.1959 -7.9641 -0.5165 C 0 0 0 0 0 0 5.0006 -8.4791 -1.5512 C 0 0 0 0 0 0 5.3894 -7.6502 -2.6204 C 0 0 0 0 0 0 4.9689 -6.3079 -2.6584 C 0 0 0 0 0 0 6.3802 -8.2803 -3.8832 Cl 0 0 0 0 0 0 2.1926 -5.3603 -7.0686 H 0 0 0 0 0 0 2.0095 -5.9428 -5.4140 H 0 0 0 0 0 0 0.5783 -5.5218 -6.3628 H 0 0 0 0 0 0 1.7539 -2.9007 -7.5497 H 0 0 0 0 0 0 1.5384 -1.1779 -2.1642 H 0 0 0 0 0 0 -1.1660 -1.9419 -0.6633 H 0 0 0 0 0 0 -2.2120 0.2975 -0.5552 H 0 0 0 0 0 0 1.5141 1.9527 0.8807 H 0 0 0 0 0 0 2.5457 -0.2633 0.7678 H 0 0 0 0 0 0 -0.0887 3.5004 1.7034 H 0 0 0 0 0 0 0.4538 3.8814 0.0509 H 0 0 0 0 0 0 -1.0767 4.5073 0.6518 H 0 0 0 0 0 0 1.9865 -4.9031 -0.8639 H 0 0 0 0 0 0 3.1727 -6.2364 0.2582 H 0 0 0 0 0 0 3.9095 -8.5999 0.3090 H 0 0 0 0 0 0 5.3273 -9.5084 -1.5243 H 0 0 0 0 0 0 5.2738 -5.6752 -3.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03890147 > -25.7437 > 9.04638e-05 > 1 > ZINC03890147-5676 $$$$ ZINC03982882 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.9757 -5.9721 1.2286 C 0 0 0 0 0 0 5.7225 -4.4779 1.4308 C 0 0 0 0 0 0 4.7361 -3.7755 0.8214 C 0 0 0 0 0 0 4.5724 -2.3125 1.0564 C 0 0 0 0 0 0 3.6398 -1.7621 0.3701 N 0 0 0 0 0 0 3.4652 -0.3625 0.0745 C 0 0 0 0 0 0 4.4359 0.3235 -0.3807 N 0 0 0 0 0 0 4.3620 1.9687 -0.6137 S 0 0 0 0 0 0 3.8490 2.2541 -1.9627 O 0 0 0 0 0 0 3.7591 2.6315 0.5534 O 0 0 0 0 0 0 6.1013 2.3961 -0.6129 C 0 0 0 0 0 0 6.7299 2.7698 0.5920 C 0 0 0 0 0 0 8.1042 3.0833 0.5945 C 0 0 0 0 0 0 8.8428 3.0196 -0.6049 C 0 0 0 0 0 0 8.2113 2.6421 -1.8077 C 0 0 0 0 0 0 6.8371 2.3274 -1.8126 C 0 0 0 0 0 0 2.0884 0.1613 0.2852 C 0 0 0 0 0 0 1.3412 0.7362 -0.7689 C 0 0 0 0 0 0 0.0323 1.2087 -0.5481 C 0 0 0 0 0 0 -0.5500 1.0976 0.7284 C 0 0 0 0 0 0 0.1747 0.5074 1.7808 C 0 0 0 0 0 0 1.4839 0.0370 1.5564 C 0 0 0 0 0 0 5.4760 -1.6513 2.0704 C 0 0 0 0 0 0 6.4649 -2.3707 2.6648 C 0 0 0 0 0 0 6.6658 -3.8127 2.3626 C 0 0 0 0 0 0 7.5902 -4.4425 2.8786 O 0 0 0 0 0 0 7.4412 -1.8148 3.7051 C 0 0 0 0 0 0 5.2768 0.0038 2.5654 Cl 0 0 0 0 0 0 3.6741 -4.5815 -0.2939 Cl 0 0 0 0 0 0 5.2515 -6.4584 0.5781 H 0 0 0 0 0 0 6.9638 -6.1286 0.7942 H 0 0 0 0 0 0 5.9476 -6.4912 2.1876 H 0 0 0 0 0 0 6.1541 2.8132 1.5053 H 0 0 0 0 0 0 8.5904 3.3729 1.5152 H 0 0 0 0 0 0 9.8965 3.2615 -0.6024 H 0 0 0 0 0 0 8.7796 2.5937 -2.7257 H 0 0 0 0 0 0 6.3415 2.0339 -2.7269 H 0 0 0 0 0 0 1.7718 0.8133 -1.7569 H 0 0 0 0 0 0 -0.5239 1.6545 -1.3602 H 0 0 0 0 0 0 -1.5536 1.4604 0.8984 H 0 0 0 0 0 0 -0.2731 0.4149 2.7597 H 0 0 0 0 0 0 2.0341 -0.4188 2.3667 H 0 0 0 0 0 0 8.4693 -1.9819 3.3807 H 0 0 0 0 0 0 7.3411 -0.7487 3.8963 H 0 0 0 0 0 0 7.3066 -2.3318 4.6560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03982882 > 32.7569 > 0.000101074 > 1 > ZINC03982882-5677 $$$$ ZINC04620192 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 9.6496 -9.3978 -5.7600 C 0 0 0 0 0 0 9.8300 -7.8800 -5.6556 C 0 0 0 0 0 0 10.5600 -7.3223 -6.8885 C 0 0 0 0 0 0 8.5222 -7.3245 -5.5639 O 0 0 0 0 0 0 8.3462 -6.0318 -5.1146 C 0 0 0 0 0 0 9.3743 -5.2098 -4.5887 C 0 0 0 0 0 0 9.0870 -3.9043 -4.1457 C 0 0 0 0 0 0 7.7738 -3.4041 -4.2218 C 0 0 0 0 0 0 6.7411 -4.2060 -4.7511 C 0 0 0 0 0 0 7.0364 -5.5172 -5.1830 C 0 0 0 0 0 0 5.3414 -3.6752 -4.8011 C 0 0 0 0 0 0 4.6304 -3.6207 -5.8827 N 0 0 0 0 0 0 5.2323 -3.9814 -7.0085 C 0 0 0 0 0 0 5.7307 -4.2834 -8.0097 N 0 0 0 0 0 0 4.8920 -3.2485 -3.5621 N 0 0 0 0 0 0 3.7342 -2.7152 -3.1348 C 0 0 0 0 0 0 2.8541 -1.8892 -3.8929 C 0 0 0 0 0 0 1.8111 -1.5601 -3.0683 C 0 0 0 0 0 0 2.0491 -2.1571 -1.8416 N 0 0 0 0 0 0 3.2198 -2.8680 -1.8798 C 0 0 0 0 0 0 3.5664 -3.5707 -0.6166 C 0 0 0 0 0 0 2.2890 -3.0515 0.5746 S 0 0 0 0 0 0 1.2629 -2.1537 -0.6325 C 0 0 1 0 0 0 0.3448 -2.7125 -0.8187 H 0 0 0 0 0 0 0.9607 -0.7500 -0.1328 C 0 0 0 0 0 0 -0.3305 -0.4129 0.3129 C 0 0 0 0 0 0 -0.5715 0.8951 0.7672 C 0 0 0 0 0 0 0.4912 1.8146 0.7624 C 0 0 0 0 0 0 1.7309 1.5011 0.3421 N 0 0 0 0 0 0 1.9576 0.2453 -0.0928 C 0 0 0 0 0 0 9.0650 -9.6660 -6.6405 H 0 0 0 0 0 0 10.6110 -9.9073 -5.8263 H 0 0 0 0 0 0 9.1272 -9.7867 -4.8856 H 0 0 0 0 0 0 10.4028 -7.6866 -4.7485 H 0 0 0 0 0 0 9.9996 -7.5302 -7.8004 H 0 0 0 0 0 0 10.6944 -6.2429 -6.8286 H 0 0 0 0 0 0 11.5483 -7.7697 -6.9949 H 0 0 0 0 0 0 10.3941 -5.5531 -4.5158 H 0 0 0 0 0 0 9.8782 -3.2837 -3.7509 H 0 0 0 0 0 0 7.5627 -2.3968 -3.8907 H 0 0 0 0 0 0 6.2458 -6.1415 -5.5742 H 0 0 0 0 0 0 5.5047 -3.4726 -2.7960 H 0 0 0 0 0 0 2.9706 -1.5778 -4.9217 H 0 0 0 0 0 0 0.9300 -0.9577 -3.2373 H 0 0 0 0 0 0 3.5383 -4.6517 -0.7551 H 0 0 0 0 0 0 4.5565 -3.2862 -0.2610 H 0 0 0 0 0 0 -1.1269 -1.1428 0.3080 H 0 0 0 0 0 0 -1.5494 1.1921 1.1163 H 0 0 0 0 0 0 0.3417 2.8277 1.1056 H 0 0 0 0 0 0 2.9656 0.0321 -0.4175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC04620192 > 23_S_22_19_25_24 > -30.7689 > 0.000105377 > 1 > 23_S_22_19_25_24 > 23_S_22_19_25_24 > ZINC04620192-5678 $$$$